diff --git a/0/067.cif b/0/067.cif new file mode 100644 index 000000000..4564fcf20 --- /dev/null +++ b/0/067.cif @@ -0,0 +1,425 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +067 067 p-(4-ruthenocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide NON-POLYMER 41 25 . + +data_comp_067 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +067 RU RU RU RU 2.00 20.392 11.235 13.127 +067 NAA NAA N NRD5 0 17.218 8.854 12.551 +067 NAB NAB N NRD5 0 16.522 7.957 13.192 +067 CAC CAC C CR16 0 17.771 5.116 15.180 +067 CAD CAD C CR16 0 17.294 4.066 15.943 +067 OAE OAE O O 0 14.024 2.238 16.654 +067 CAF CAF C CR5 0 18.545 8.617 12.758 +067 NAG NAG N NR5 0 17.386 7.115 13.820 +067 CAH CAH C CR6 0 16.886 6.021 14.612 +067 CAI CAI C CR6 0 15.931 3.919 16.145 +067 SAJ SAJ S S3 0 15.326 2.577 17.128 +067 NAK NAK N N32 0 16.257 1.297 16.880 +067 CAL CAL C CR15 0 18.654 7.515 13.563 +067 CAM CAM C CR16 0 15.521 5.877 14.822 +067 CAN CAN C CR16 0 15.045 4.828 15.588 +067 OAO OAO O O 0 15.487 2.952 18.494 +067 CAP CAP C CR5 -1 19.590 9.450 12.174 +067 CAQ CAQ C CR15 0 20.999 9.292 12.356 +067 CAR CAR C CR15 0 21.651 10.299 11.619 +067 CAS CAS C CR15 0 20.667 11.087 10.974 +067 CAT CAT C CR15 0 19.399 10.572 11.309 +067 CAU CAU C CR15 -1 19.458 11.647 15.048 +067 CAV CAV C CR15 0 19.261 12.756 14.194 +067 CAW CAW C CR15 0 20.530 13.279 13.857 +067 CAX CAX C CR15 0 21.512 12.493 14.503 +067 CAY CAY C CR15 0 20.849 11.485 15.239 +067 HAC HAC H H 0 18.694 5.206 15.043 +067 HAD HAD H H 0 17.894 3.454 16.321 +067 HNAK HNAK H H 0 15.994 0.598 17.307 +067 HNAA HNAA H H 0 16.462 1.179 16.053 +067 HAL HAL H H 0 19.444 7.117 13.872 +067 HAM HAM H H 0 14.915 6.486 14.446 +067 HAN HAN H H 0 14.124 4.731 15.725 +067 HAQ HAQ H H 0 21.402 8.623 12.884 +067 HAR HAR H H 0 22.582 10.426 11.565 +067 HAS HAS H H 0 20.831 11.828 10.418 +067 HAT HAT H H 0 18.561 10.897 11.024 +067 HAU HAU H H 0 18.781 11.111 15.423 +067 HAV HAV H H 0 18.430 13.088 13.901 +067 HAW HAW H H 0 20.693 14.020 13.301 +067 HAX HAX H H 0 22.443 12.619 14.452 +067 HAY HAY H H 0 21.261 10.822 15.764 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +067 NAA N[5a](C[5a]C[5a]2)(N[5a]N[5a]){1|H<1>,3|C<3>} +067 NAB N[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]){1|H<1>,3|C<3>} +067 CAC C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|S<4>,2|C<3>} +067 CAD C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +067 OAE O(SC[6a]NO) +067 CAF C[5a](C[5a]C[5a]2)(C[5a]N[5a]H)(N[5a]N[5a]){2|H<1>,3|C<3>} +067 NAG N[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>} +067 CAH C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,3|H<1>} +067 CAI C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +067 SAJ S(C[6a]C[6a]2)(NHH)(O)2 +067 NAK N(SC[6a]OO)(H)2 +067 CAL C[5a](C[5a]C[5a]N[5a])(N[5a]C[6a]N[5a])(H){4|C<3>} +067 CAM C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|S<4>,2|C<3>} +067 CAN C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +067 OAO O(SC[6a]NO) +067 CAP C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)2{1|N<2>,1|N<3>,3|H<1>} +067 CAQ C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,2|H<1>} +067 CAR C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +067 CAS C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +067 CAT C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,2|H<1>} +067 CAU C[5a](C[5a]C[5a]H)2(H){2|H<1>} +067 CAV C[5a](C[5a]C[5a]H)2(H){2|H<1>} +067 CAW C[5a](C[5a]C[5a]H)2(H){2|H<1>} +067 CAX C[5a](C[5a]C[5a]H)2(H){2|H<1>} +067 CAY C[5a](C[5a]C[5a]H)2(H){2|H<1>} +067 HAC H(C[6a]C[6a]2) +067 HAD H(C[6a]C[6a]2) +067 HNAK H(NHS) +067 HNAA H(NHS) +067 HAL H(C[5a]C[5a]N[5a]) +067 HAM H(C[6a]C[6a]2) +067 HAN H(C[6a]C[6a]2) +067 HAQ H(C[5a]C[5a]2) +067 HAR H(C[5a]C[5a]2) +067 HAS H(C[5a]C[5a]2) +067 HAT H(C[5a]C[5a]2) +067 HAU H(C[5a]C[5a]2) +067 HAV H(C[5a]C[5a]2) +067 HAW H(C[5a]C[5a]2) +067 HAX H(C[5a]C[5a]2) +067 HAY H(C[5a]C[5a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +067 RU CAP SINGLE n 2.18 0.03 2.18 0.03 +067 RU CAQ SINGLE n 2.18 0.03 2.18 0.03 +067 RU CAR SINGLE n 2.18 0.03 2.18 0.03 +067 RU CAS SINGLE n 2.18 0.03 2.18 0.03 +067 RU CAT SINGLE n 2.18 0.03 2.18 0.03 +067 RU CAU SINGLE n 2.18 0.03 2.18 0.03 +067 RU CAV SINGLE n 2.18 0.03 2.18 0.03 +067 RU CAW SINGLE n 2.18 0.03 2.18 0.03 +067 RU CAX SINGLE n 2.18 0.03 2.18 0.03 +067 RU CAY SINGLE n 2.18 0.03 2.18 0.03 +067 NAA NAB DOUBLE y 1.303 0.0100 1.303 0.0100 +067 NAA CAF SINGLE y 1.365 0.0100 1.365 0.0100 +067 NAB NAG SINGLE y 1.357 0.0100 1.357 0.0100 +067 CAC CAD DOUBLE y 1.383 0.0100 1.383 0.0100 +067 CAC CAH SINGLE y 1.383 0.0100 1.383 0.0100 +067 CAD CAI SINGLE y 1.387 0.0100 1.387 0.0100 +067 OAE SAJ DOUBLE n 1.426 0.0100 1.426 0.0100 +067 CAF CAL DOUBLE y 1.372 0.0169 1.372 0.0169 +067 CAF CAP SINGLE n 1.459 0.0100 1.459 0.0100 +067 NAG CAH SINGLE n 1.428 0.0100 1.428 0.0100 +067 NAG CAL SINGLE y 1.350 0.0100 1.350 0.0100 +067 CAH CAM DOUBLE y 1.383 0.0100 1.383 0.0100 +067 CAI SAJ SINGLE n 1.767 0.0100 1.767 0.0100 +067 CAI CAN DOUBLE y 1.387 0.0100 1.387 0.0100 +067 SAJ NAK SINGLE n 1.602 0.0108 1.602 0.0108 +067 SAJ OAO DOUBLE n 1.426 0.0100 1.426 0.0100 +067 CAM CAN SINGLE y 1.383 0.0100 1.383 0.0100 +067 CAP CAQ SINGLE y 1.429 0.0100 1.429 0.0100 +067 CAP CAT SINGLE y 1.429 0.0100 1.429 0.0100 +067 CAQ CAR DOUBLE y 1.404 0.0200 1.404 0.0200 +067 CAR CAS SINGLE y 1.411 0.0182 1.411 0.0182 +067 CAS CAT DOUBLE y 1.404 0.0200 1.404 0.0200 +067 CAU CAV SINGLE y 1.411 0.0182 1.411 0.0182 +067 CAU CAY SINGLE y 1.411 0.0182 1.411 0.0182 +067 CAV CAW DOUBLE y 1.411 0.0182 1.411 0.0182 +067 CAW CAX SINGLE y 1.411 0.0182 1.411 0.0182 +067 CAX CAY DOUBLE y 1.411 0.0182 1.411 0.0182 +067 CAC HAC SINGLE n 1.085 0.0150 0.938 0.0117 +067 CAD HAD SINGLE n 1.085 0.0150 0.937 0.0168 +067 NAK HNAK SINGLE n 1.018 0.0520 0.860 0.0200 +067 NAK HNAA SINGLE n 1.018 0.0520 0.860 0.0200 +067 CAL HAL SINGLE n 1.085 0.0150 0.937 0.0137 +067 CAM HAM SINGLE n 1.085 0.0150 0.938 0.0117 +067 CAN HAN SINGLE n 1.085 0.0150 0.937 0.0168 +067 CAQ HAQ SINGLE n 1.085 0.0150 0.943 0.0157 +067 CAR HAR SINGLE n 1.085 0.0150 0.941 0.0156 +067 CAS HAS SINGLE n 1.085 0.0150 0.941 0.0156 +067 CAT HAT SINGLE n 1.085 0.0150 0.943 0.0157 +067 CAU HAU SINGLE n 1.085 0.0150 0.941 0.0156 +067 CAV HAV SINGLE n 1.085 0.0150 0.941 0.0156 +067 CAW HAW SINGLE n 1.085 0.0150 0.941 0.0156 +067 CAX HAX SINGLE n 1.085 0.0150 0.941 0.0156 +067 CAY HAY SINGLE n 1.085 0.0150 0.941 0.0156 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +067 NAB NAA CAF 108.688 1.50 +067 NAA NAB NAG 107.191 1.50 +067 CAD CAC CAH 119.448 1.50 +067 CAD CAC HAC 120.264 1.50 +067 CAH CAC HAC 120.288 1.50 +067 CAC CAD CAI 119.805 1.50 +067 CAC CAD HAD 120.083 1.50 +067 CAI CAD HAD 120.112 1.50 +067 NAA CAF CAL 108.069 1.50 +067 NAA CAF CAP 121.909 3.00 +067 CAL CAF CAP 130.022 3.00 +067 NAB NAG CAH 119.787 1.50 +067 NAB NAG CAL 110.305 1.50 +067 CAH NAG CAL 129.908 3.00 +067 CAC CAH NAG 119.542 1.50 +067 CAC CAH CAM 120.916 1.50 +067 NAG CAH CAM 119.542 1.50 +067 CAD CAI SAJ 119.711 1.50 +067 CAD CAI CAN 120.578 1.50 +067 SAJ CAI CAN 119.712 1.50 +067 OAE SAJ CAI 107.403 1.50 +067 OAE SAJ NAK 107.150 1.50 +067 OAE SAJ OAO 119.006 1.50 +067 CAI SAJ NAK 108.409 1.50 +067 CAI SAJ OAO 107.403 1.50 +067 NAK SAJ OAO 107.150 1.50 +067 SAJ NAK HNAK 113.417 3.00 +067 SAJ NAK HNAA 113.417 3.00 +067 HNAK NAK HNAA 116.246 3.00 +067 CAF CAL NAG 105.746 1.50 +067 CAF CAL HAL 128.244 3.00 +067 NAG CAL HAL 126.010 3.00 +067 CAH CAM CAN 119.448 1.50 +067 CAH CAM HAM 120.288 1.50 +067 CAN CAM HAM 120.264 1.50 +067 CAI CAN CAM 119.805 1.50 +067 CAI CAN HAN 120.112 1.50 +067 CAM CAN HAN 120.083 1.50 +067 CAF CAP CAQ 126.159 1.50 +067 CAF CAP CAT 126.159 1.50 +067 CAQ CAP CAT 107.682 2.33 +067 CAP CAQ CAR 108.153 1.50 +067 CAP CAQ HAQ 124.872 1.91 +067 CAR CAQ HAQ 126.976 2.30 +067 CAQ CAR CAS 108.006 1.50 +067 CAQ CAR HAR 125.997 2.30 +067 CAS CAR HAR 125.997 2.30 +067 CAR CAS CAT 108.006 1.50 +067 CAR CAS HAS 125.997 2.30 +067 CAT CAS HAS 125.997 2.30 +067 CAP CAT CAS 108.153 1.50 +067 CAP CAT HAT 124.872 1.91 +067 CAS CAT HAT 126.976 2.30 +067 CAV CAU CAY 108.000 1.50 +067 CAV CAU HAU 126.000 2.30 +067 CAY CAU HAU 126.000 2.30 +067 CAU CAV CAW 108.000 1.50 +067 CAU CAV HAV 126.000 2.30 +067 CAW CAV HAV 126.000 2.30 +067 CAV CAW CAX 108.000 1.50 +067 CAV CAW HAW 126.000 2.30 +067 CAX CAW HAW 126.000 2.30 +067 CAW CAX CAY 108.000 1.50 +067 CAW CAX HAX 126.000 2.30 +067 CAY CAX HAX 126.000 2.30 +067 CAU CAY CAX 108.000 1.50 +067 CAU CAY HAY 126.000 2.30 +067 CAX CAY HAY 126.000 2.30 +067 CAP RU CAQ 38.46 3.6 +067 CAP RU CAR 64.37 3.07 +067 CAP RU CAT 38.46 3.6 +067 CAP RU CAS 64.37 3.07 +067 CAP RU CAU 112.14 3.9 +067 CAP RU CAV 126.2 5.73 +067 CAP RU CAW 159.59 6.97 +067 CAP RU CAX 159.59 6.97 +067 CAP RU CAY 126.2 5.73 +067 CAQ RU CAR 38.46 3.6 +067 CAQ RU CAT 64.37 3.07 +067 CAQ RU CAS 64.37 3.07 +067 CAQ RU CAU 126.2 5.73 +067 CAQ RU CAV 159.59 6.97 +067 CAQ RU CAW 159.59 6.97 +067 CAQ RU CAX 126.2 5.73 +067 CAQ RU CAY 112.14 3.9 +067 CAR RU CAT 64.37 3.07 +067 CAR RU CAS 38.46 3.6 +067 CAR RU CAU 159.59 6.97 +067 CAR RU CAV 159.59 6.97 +067 CAR RU CAW 126.2 5.73 +067 CAR RU CAX 112.14 3.9 +067 CAR RU CAY 126.2 5.73 +067 CAT RU CAS 38.46 3.6 +067 CAT RU CAU 126.2 5.73 +067 CAT RU CAV 112.14 3.9 +067 CAT RU CAW 126.2 5.73 +067 CAT RU CAX 159.59 6.97 +067 CAT RU CAY 159.59 6.97 +067 CAS RU CAU 159.59 6.97 +067 CAS RU CAV 126.2 5.73 +067 CAS RU CAW 112.14 3.9 +067 CAS RU CAX 126.2 5.73 +067 CAS RU CAY 159.59 6.97 +067 CAU RU CAV 38.46 3.6 +067 CAU RU CAW 64.37 3.07 +067 CAU RU CAX 64.37 3.07 +067 CAU RU CAY 38.46 3.6 +067 CAV RU CAW 38.46 3.6 +067 CAV RU CAX 64.37 3.07 +067 CAV RU CAY 64.37 3.07 +067 CAW RU CAX 38.46 3.6 +067 CAW RU CAY 64.37 3.07 +067 CAX RU CAY 38.46 3.6 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +067 const_0 CAF NAA NAB NAG 0.000 0.0 1 +067 const_1 CAL CAF NAA NAB 0.000 0.0 1 +067 const_2 CAH CAM CAN CAI 0.000 0.0 1 +067 const_3 CAF CAP CAQ CAR 180.000 0.0 1 +067 const_4 CAF CAP CAT CAS 180.000 0.0 1 +067 const_5 CAP CAQ CAR CAS 0.000 0.0 1 +067 const_6 CAQ CAR CAS CAT 0.000 0.0 1 +067 const_7 CAR CAS CAT CAP 0.000 0.0 1 +067 const_8 NAA NAB NAG CAH 180.000 0.0 1 +067 const_9 CAY CAU CAV CAW 0.000 0.0 1 +067 const_10 CAV CAU CAY CAX 0.000 0.0 1 +067 const_11 CAU CAV CAW CAX 0.000 0.0 1 +067 const_12 CAV CAW CAX CAY 0.000 0.0 1 +067 const_13 CAW CAX CAY CAU 0.000 0.0 1 +067 const_14 CAH CAC CAD CAI 0.000 0.0 1 +067 const_15 CAD CAC CAH NAG 180.000 0.0 1 +067 const_16 CAC CAD CAI SAJ 180.000 0.0 1 +067 const_17 NAA CAF CAL NAG 0.000 0.0 1 +067 sp2_sp2_1 NAA CAF CAP CAQ 0.000 5.0 2 +067 const_18 CAF CAL NAG NAB 0.000 0.0 1 +067 sp2_sp2_2 CAC CAH NAG NAB 0.000 5.0 2 +067 const_19 CAC CAH CAM CAN 0.000 0.0 1 +067 const_20 SAJ CAI CAN CAM 180.000 0.0 1 +067 sp2_sp3_1 CAD CAI SAJ OAE 150.000 20.0 6 +067 sp3_sp3_1 HNAK NAK SAJ OAE -60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +067 chir_1 SAJ OAE OAO NAK both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +067 plan-1 CAF 0.020 +067 plan-1 CAH 0.020 +067 plan-1 CAL 0.020 +067 plan-1 CAP 0.020 +067 plan-1 HAL 0.020 +067 plan-1 NAA 0.020 +067 plan-1 NAB 0.020 +067 plan-1 NAG 0.020 +067 plan-2 CAC 0.020 +067 plan-2 CAD 0.020 +067 plan-2 CAH 0.020 +067 plan-2 CAI 0.020 +067 plan-2 CAM 0.020 +067 plan-2 CAN 0.020 +067 plan-2 HAC 0.020 +067 plan-2 HAD 0.020 +067 plan-2 HAM 0.020 +067 plan-2 HAN 0.020 +067 plan-2 NAG 0.020 +067 plan-2 SAJ 0.020 +067 plan-3 CAF 0.020 +067 plan-3 CAP 0.020 +067 plan-3 CAQ 0.020 +067 plan-3 CAR 0.020 +067 plan-3 CAS 0.020 +067 plan-3 CAT 0.020 +067 plan-3 HAQ 0.020 +067 plan-3 HAR 0.020 +067 plan-3 HAS 0.020 +067 plan-3 HAT 0.020 +067 plan-4 CAU 0.020 +067 plan-4 CAV 0.020 +067 plan-4 CAW 0.020 +067 plan-4 CAX 0.020 +067 plan-4 CAY 0.020 +067 plan-4 HAU 0.020 +067 plan-4 HAV 0.020 +067 plan-4 HAW 0.020 +067 plan-4 HAX 0.020 +067 plan-4 HAY 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +067 ring-1 NAA YES +067 ring-1 NAB YES +067 ring-1 CAF YES +067 ring-1 NAG YES +067 ring-1 CAL YES +067 ring-2 CAC YES +067 ring-2 CAD YES +067 ring-2 CAH YES +067 ring-2 CAI YES +067 ring-2 CAM YES +067 ring-2 CAN YES +067 ring-3 CAP YES +067 ring-3 CAQ YES +067 ring-3 CAR YES +067 ring-3 CAS YES +067 ring-3 CAT YES +067 ring-4 CAU YES +067 ring-4 CAV YES +067 ring-4 CAW YES +067 ring-4 CAX YES +067 ring-4 CAY YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +067 acedrg 311 'dictionary generator' +067 'acedrg_database' 12 'data source' +067 rdkit 2019.09.1 'Chemoinformatics tool' +067 servalcat 0.4.93 'optimization tool' +067 metalCoord 0.1.63 'metal coordination analysis' diff --git a/0/07D.cif b/0/07D.cif new file mode 100644 index 000000000..f7e1a7faa --- /dev/null +++ b/0/07D.cif @@ -0,0 +1,948 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +07D 07D "Trans-Geranyl BACTERIOCHLOROPHYLL A" NON-POLYMER 129 65 . + +data_comp_07D +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +07D MG MG MG MG 2.00 184.122 125.761 129.004 +07D C4 C4 C CH3 0 185.807 130.339 120.556 +07D C5 C5 C CH2 0 186.445 127.851 120.539 +07D C6 C6 C CH2 0 185.151 127.122 120.982 +07D C7 C7 C C1 0 185.039 125.686 120.509 +07D C8 C8 C C 0 184.244 125.102 119.589 +07D C10 C10 C CH2 0 184.212 123.587 119.453 +07D C13 C13 C C 0 182.033 120.546 120.139 +07D C15 C15 C CH2 0 182.245 119.041 120.195 +07D C17 C17 C C1 0 182.037 116.923 121.623 +07D C20 C20 C CH3 0 180.012 116.458 123.131 +07D C1 C1 C CH2 0 188.070 130.739 122.715 +07D C11 C11 C CH2 0 183.133 122.896 120.312 +07D C12 C12 C C1 0 183.083 121.386 120.209 +07D C14 C14 C CH3 0 180.592 120.990 119.984 +07D C16 C16 C CH2 0 182.139 118.432 121.609 +07D C18 C18 C C 0 181.176 116.085 122.217 +07D C19 C19 C CH3 0 181.299 114.580 122.006 +07D C2 C2 C C1 0 187.654 129.456 122.024 +07D C3 C3 C C 0 186.693 129.242 121.110 +07D C9 C9 C CH3 0 183.347 125.830 118.608 +07D NB NB N NRD5 1 183.294 124.813 127.350 +07D ND ND N NRD5 1 184.987 126.600 130.551 +07D C1A C1A C CR5 0 185.313 128.707 128.112 +07D C1B C1B C CR5 0 183.076 125.408 126.163 +07D C1C C1C C CR5 0 183.405 122.787 129.665 +07D C1D C1D C CR5 0 185.050 126.163 131.874 +07D C2A C2A C CR5 0 185.559 129.424 126.892 +07D C2B C2B C CR5 0 182.671 124.467 125.225 +07D C2C C2C C CR5 0 183.406 121.877 130.698 +07D C2D C2D C CR5 0 185.592 127.188 132.678 +07D C3A C3A C CR5 0 184.828 128.705 125.917 +07D C3B C3B C CR5 0 182.610 123.196 125.860 +07D C3C C3C C CR5 0 183.858 122.530 131.816 +07D C3D C3D C CR55 0 185.848 128.259 131.798 +07D C4A C4A C CR5 0 184.206 127.654 126.525 +07D C4B C4B C CR5 0 182.956 123.473 127.216 +07D C4C C4C C CR5 0 184.147 123.829 131.449 +07D C4D C4D C CR55 0 185.471 127.832 130.523 +07D CAA CAA C CH2 0 186.493 130.605 126.742 +07D CAB CAB C C 0 182.168 121.864 125.401 +07D CAC CAC C CH2 0 184.028 121.945 133.195 +07D CAD CAD C CR5 0 186.366 129.628 131.715 +07D CBA CBA C CH2 0 186.136 131.781 125.825 +07D CBB CBB C CH3 0 181.088 121.695 124.368 +07D CBC CBC C CH3 0 182.788 122.119 134.061 +07D CBD CBD C CH1 0 186.242 130.067 130.249 +07D CED CED C CH3 0 185.264 133.647 129.774 +07D CGA CGA C C 0 187.037 132.026 124.639 +07D CGD CGD C C 0 185.319 131.279 130.185 +07D CHA CHA C CR5 0 185.688 128.870 129.522 +07D CHB CHB C C1 0 183.356 126.747 125.884 +07D CHC CHC C C1 0 183.016 122.585 128.324 +07D CHD CHD C C1 0 184.634 124.880 132.259 +07D CMA CMA C CH3 0 184.788 128.999 124.441 +07D CMB CMB C CH3 0 182.426 124.759 123.769 +07D CMC CMC C CH3 0 182.971 120.434 130.637 +07D CMD CMD C CH3 0 185.854 127.204 134.149 +07D NA NA N NRD5 -1 184.460 127.646 127.837 +07D NC NC N NRD5 -1 183.860 123.980 130.130 +07D O1A O1A O O 0 187.475 133.111 124.331 +07D O1D O1D O O 0 184.136 131.225 130.401 +07D O2A O2A O O 0 187.311 130.895 123.944 +07D O2D O2D O O 0 185.997 132.397 129.867 +07D OBB OBB O O 0 182.751 120.849 125.772 +07D OBD OBD O O 0 186.823 130.354 132.588 +07D H1 H1 H H 0 185.225 129.990 119.862 +07D H2 H2 H H 0 186.358 131.042 120.180 +07D H3 H3 H H 0 185.265 130.708 121.270 +07D H4 H4 H H 0 186.433 127.919 119.561 +07D H5 H5 H H 0 187.205 127.278 120.770 +07D H6 H6 H H 0 184.376 127.629 120.673 +07D H7 H7 H H 0 185.104 127.133 121.958 +07D H8 H8 H H 0 185.654 125.111 120.952 +07D H9 H9 H H 0 185.087 123.226 119.704 +07D H10 H10 H H 0 184.062 123.350 118.514 +07D H11 H11 H H 0 183.131 118.832 119.834 +07D H12 H12 H H 0 181.589 118.602 119.613 +07D H13 H13 H H 0 182.733 116.514 121.118 +07D H14 H14 H H 0 180.002 117.409 123.296 +07D H15 H15 H H 0 180.099 115.996 123.981 +07D H16 H16 H H 0 179.174 116.202 122.714 +07D H17 H17 H H 0 187.918 131.514 122.134 +07D H18 H18 H H 0 189.027 130.698 122.931 +07D H19 H19 H H 0 182.264 123.269 120.074 +07D H20 H20 H H 0 183.282 123.136 121.243 +07D H21 H21 H H 0 183.945 120.980 120.201 +07D H22 H22 H H 0 179.992 120.229 120.029 +07D H23 H23 H H 0 180.480 121.432 119.129 +07D H24 H24 H H 0 180.365 121.610 120.693 +07D H25 H25 H H 0 181.367 118.819 122.060 +07D H26 H26 H H 0 182.925 118.700 122.127 +07D H27 H27 H H 0 182.043 114.379 121.417 +07D H28 H28 H H 0 180.483 114.237 121.608 +07D H29 H29 H H 0 181.448 114.140 122.858 +07D H30 H30 H H 0 188.158 128.705 122.296 +07D H31 H31 H H 0 183.497 126.784 118.652 +07D H32 H32 H H 0 182.418 125.645 118.818 +07D H33 H33 H H 0 183.534 125.528 117.704 +07D H34 H34 H H 0 187.369 130.259 126.462 +07D H35 H35 H H 0 186.656 130.980 127.628 +07D H36 H36 H H 0 184.789 122.381 133.641 +07D H37 H37 H H 0 184.240 120.986 133.128 +07D H38 H38 H H 0 186.133 132.598 126.376 +07D H39 H39 H H 0 185.215 131.660 125.502 +07D H40 H40 H H 0 180.475 122.440 124.417 +07D H41 H41 H H 0 180.609 120.872 124.534 +07D H42 H42 H H 0 181.487 121.663 123.487 +07D H43 H43 H H 0 182.942 121.718 134.937 +07D H44 H44 H H 0 182.028 121.682 133.635 +07D H45 H45 H H 0 182.597 123.069 134.170 +07D H46 H46 H H 0 187.118 130.304 129.862 +07D H47 H47 H H 0 184.582 133.570 129.086 +07D H48 H48 H H 0 185.877 134.364 129.544 +07D H49 H49 H H 0 184.844 133.840 130.628 +07D H50 H50 H H 0 182.807 127.130 125.215 +07D H51 H51 H H 0 182.718 121.711 128.125 +07D H52 H52 H H 0 184.674 124.708 133.189 +07D H53 H53 H H 0 184.425 128.246 123.952 +07D H54 H54 H H 0 185.684 129.163 124.125 +07D H55 H55 H H 0 184.238 129.783 124.280 +07D H56 H56 H H 0 182.562 123.954 123.249 +07D H57 H57 H H 0 183.044 125.438 123.456 +07D H58 H58 H H 0 181.515 125.072 123.648 +07D H59 H59 H H 0 183.571 119.884 131.166 +07D H60 H60 H H 0 182.990 120.116 129.722 +07D H61 H61 H H 0 182.069 120.352 130.986 +07D H62 H62 H H 0 186.565 127.836 134.346 +07D H63 H63 H H 0 186.120 126.316 134.442 +07D H64 H64 H H 0 185.045 127.470 134.620 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +07D C4 C(CCC)(H)3 +07D C5 C(CCHH)(CCC)(H)2 +07D C6 C(CCHH)(CCH)(H)2 +07D C7 C(CCHH)(CCC)(H) +07D C8 C(CCHH)(CH3)(CCH) +07D C10 C(CCHH)(CCC)(H)2 +07D C13 C(CCHH)(CH3)(CCH) +07D C15 C(CCHH)(CCC)(H)2 +07D C17 C(CCHH)(CCC)(H) +07D C20 C(CCC)(H)3 +07D C1 C(CCH)(OC)(H)2 +07D C11 C(CCHH)(CCH)(H)2 +07D C12 C(CCHH)(CCC)(H) +07D C14 C(CCC)(H)3 +07D C16 C(CCHH)(CCH)(H)2 +07D C18 C(CH3)2(CCH) +07D C19 C(CCC)(H)3 +07D C2 C(CHHO)(CCC)(H) +07D C3 C(CCHH)(CH3)(CCH) +07D C9 C(CCC)(H)3 +07D NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +07D ND N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +07D C1A C[5a](C[5]C[5,5a]C[5])(C[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,4|C<3>} +07D C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +07D C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +07D C1D C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5a]H){2|C<3>} +07D C2A C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(CCHH){1|C<4>,2|C<3>} +07D C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +07D C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +07D C2D C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} +07D C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +07D C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO){1|C<3>} +07D C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +07D C3D C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){1|H<1>,3|C<3>} +07D C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +07D C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +07D C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +07D C4D C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[5a]C[5])(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,1|O<1>,3|C<3>} +07D CAA C(C[5a]C[5a]2)(CCHH)(H)2 +07D CAB C(C[5a]C[5a]2)(CH3)(O) +07D CAC C(C[5a]C[5a]2)(CH3)(H)2 +07D CAD C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(O){1|C<4>,1|N<2>,2|C<3>} +07D CBA C(CC[5a]HH)(COO)(H)2 +07D CBB C(CC[5a]O)(H)3 +07D CBC C(CC[5a]HH)(H)3 +07D CBD C[5](C[5]C[5,5a]C[5a])(C[5]C[5,5a]O)(COO)(H){2|C<3>,2|N<2>} +07D CED C(OC)(H)3 +07D CGA C(CCHH)(OC)(O) +07D CGD C(C[5]C[5]2H)(OC)(O) +07D CHA C[5](C[5,5a]C[5,5a]N[5a])(C[5a]C[5a]N[5a])(C[5]C[5]CH){1|C<4>,1|O<1>,4|C<3>} +07D CHB C(C[5a]C[5a]N[5a])2(H) +07D CHC C(C[5a]C[5a]N[5a])2(H) +07D CHD C(C[5a]C[5a]N[5a])2(H) +07D CMA C(C[5a]C[5a]2)(H)3 +07D CMB C(C[5a]C[5a]2)(H)3 +07D CMC C(C[5a]C[5a]2)(H)3 +07D CMD C(C[5a]C[5,5a]C[5a])(H)3 +07D NA N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C){1|C<3>,3|C<4>} +07D NC N[5a](C[5a]C[5a]C)2{2|C<4>} +07D O1A O(CCO) +07D O1D O(CC[5]O) +07D O2A O(CCHH)(CCO) +07D O2D O(CC[5]O)(CH3) +07D OBB O(CC[5a]C) +07D OBD O(C[5]C[5,5a]C[5]) +07D H1 H(CCHH) +07D H2 H(CCHH) +07D H3 H(CCHH) +07D H4 H(CCCH) +07D H5 H(CCCH) +07D H6 H(CCCH) +07D H7 H(CCCH) +07D H8 H(CCC) +07D H9 H(CCCH) +07D H10 H(CCCH) +07D H11 H(CCCH) +07D H12 H(CCCH) +07D H13 H(CCC) +07D H14 H(CCHH) +07D H15 H(CCHH) +07D H16 H(CCHH) +07D H17 H(CCHO) +07D H18 H(CCHO) +07D H19 H(CCCH) +07D H20 H(CCCH) +07D H21 H(CCC) +07D H22 H(CCHH) +07D H23 H(CCHH) +07D H24 H(CCHH) +07D H25 H(CCCH) +07D H26 H(CCCH) +07D H27 H(CCHH) +07D H28 H(CCHH) +07D H29 H(CCHH) +07D H30 H(CCC) +07D H31 H(CCHH) +07D H32 H(CCHH) +07D H33 H(CCHH) +07D H34 H(CC[5a]CH) +07D H35 H(CC[5a]CH) +07D H36 H(CC[5a]CH) +07D H37 H(CC[5a]CH) +07D H38 H(CCCH) +07D H39 H(CCCH) +07D H40 H(CCHH) +07D H41 H(CCHH) +07D H42 H(CCHH) +07D H43 H(CCHH) +07D H44 H(CCHH) +07D H45 H(CCHH) +07D H46 H(C[5]C[5]2C) +07D H47 H(CHHO) +07D H48 H(CHHO) +07D H49 H(CHHO) +07D H50 H(CC[5a]2) +07D H51 H(CC[5a]2) +07D H52 H(CC[5a]2) +07D H53 H(CC[5a]HH) +07D H54 H(CC[5a]HH) +07D H55 H(CC[5a]HH) +07D H56 H(CC[5a]HH) +07D H57 H(CC[5a]HH) +07D H58 H(CC[5a]HH) +07D H59 H(CC[5a]HH) +07D H60 H(CC[5a]HH) +07D H61 H(CC[5a]HH) +07D H62 H(CC[5a]HH) +07D H63 H(CC[5a]HH) +07D H64 H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +07D NB MG SINGLE n 2.13 0.09 2.13 0.09 +07D ND MG SINGLE n 2.13 0.09 2.13 0.09 +07D NA MG SINGLE n 2.13 0.09 2.13 0.09 +07D NC MG SINGLE n 2.13 0.09 2.13 0.09 +07D C4 C3 SINGLE n 1.506 0.0100 1.506 0.0100 +07D C5 C6 SINGLE n 1.530 0.0200 1.530 0.0200 +07D C5 C3 SINGLE n 1.510 0.0101 1.510 0.0101 +07D C6 C7 SINGLE n 1.499 0.0144 1.499 0.0144 +07D C7 C8 DOUBLE n 1.334 0.0100 1.334 0.0100 +07D C8 C10 SINGLE n 1.510 0.0101 1.510 0.0101 +07D C8 C9 SINGLE n 1.506 0.0100 1.506 0.0100 +07D C10 C11 SINGLE n 1.530 0.0200 1.530 0.0200 +07D C13 C15 SINGLE n 1.510 0.0101 1.510 0.0101 +07D C13 C12 DOUBLE n 1.334 0.0100 1.334 0.0100 +07D C13 C14 SINGLE n 1.506 0.0100 1.506 0.0100 +07D C15 C16 SINGLE n 1.530 0.0200 1.530 0.0200 +07D C17 C16 SINGLE n 1.499 0.0144 1.499 0.0144 +07D C17 C18 DOUBLE n 1.327 0.0100 1.327 0.0100 +07D C20 C18 SINGLE n 1.497 0.0185 1.497 0.0185 +07D C1 C2 SINGLE n 1.481 0.0200 1.481 0.0200 +07D C1 O2A SINGLE n 1.447 0.0143 1.447 0.0143 +07D C11 C12 SINGLE n 1.499 0.0144 1.499 0.0144 +07D C18 C19 SINGLE n 1.497 0.0185 1.497 0.0185 +07D C2 C3 DOUBLE n 1.330 0.0100 1.330 0.0100 +07D NB C1B DOUBLE y 1.350 0.0200 1.350 0.0200 +07D NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +07D ND C1D SINGLE y 1.388 0.0200 1.388 0.0200 +07D ND C4D DOUBLE y 1.322 0.0200 1.322 0.0200 +07D C1A C2A SINGLE y 1.396 0.0200 1.396 0.0200 +07D C1A CHA DOUBLE n 1.456 0.0115 1.456 0.0115 +07D C1A NA SINGLE y 1.385 0.0100 1.385 0.0100 +07D C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +07D C1B CHB SINGLE n 1.393 0.0200 1.393 0.0200 +07D C1C C2C DOUBLE y 1.361 0.0165 1.361 0.0165 +07D C1C CHC SINGLE n 1.393 0.0200 1.393 0.0200 +07D C1C NC SINGLE y 1.350 0.0200 1.350 0.0200 +07D C1D C2D SINGLE y 1.403 0.0200 1.403 0.0200 +07D C1D CHD DOUBLE n 1.393 0.0200 1.393 0.0200 +07D C2A C3A DOUBLE y 1.398 0.0134 1.398 0.0134 +07D C2A CAA SINGLE n 1.501 0.0100 1.501 0.0100 +07D C2B C3B DOUBLE y 1.399 0.0200 1.399 0.0200 +07D C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +07D C2C C3C SINGLE y 1.361 0.0149 1.361 0.0149 +07D C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +07D C2D C3D DOUBLE y 1.421 0.0200 1.421 0.0200 +07D C2D CMD SINGLE n 1.493 0.0100 1.493 0.0100 +07D C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +07D C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +07D C3B C4B SINGLE y 1.402 0.0197 1.402 0.0197 +07D C3B CAB SINGLE n 1.466 0.0100 1.466 0.0100 +07D C3C C4C DOUBLE y 1.374 0.0147 1.374 0.0147 +07D C3C CAC SINGLE n 1.502 0.0103 1.502 0.0103 +07D C3D C4D SINGLE y 1.408 0.0200 1.408 0.0200 +07D C3D CAD SINGLE n 1.467 0.0164 1.467 0.0164 +07D C4A CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +07D C4A NA SINGLE y 1.350 0.0200 1.350 0.0200 +07D C4B CHC DOUBLE n 1.407 0.0200 1.407 0.0200 +07D C4C CHD SINGLE n 1.393 0.0200 1.393 0.0200 +07D C4C NC SINGLE y 1.350 0.0200 1.350 0.0200 +07D C4D CHA SINGLE n 1.462 0.0200 1.462 0.0200 +07D CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +07D CAB CBB SINGLE n 1.495 0.0200 1.495 0.0200 +07D CAB OBB DOUBLE n 1.227 0.0200 1.227 0.0200 +07D CAC CBC SINGLE n 1.522 0.0170 1.522 0.0170 +07D CAD CBD SINGLE n 1.530 0.0200 1.530 0.0200 +07D CAD OBD DOUBLE n 1.223 0.0100 1.223 0.0100 +07D CBA CGA SINGLE n 1.502 0.0100 1.502 0.0100 +07D CBD CGD SINGLE n 1.519 0.0196 1.519 0.0196 +07D CBD CHA SINGLE n 1.493 0.0200 1.493 0.0200 +07D CED O2D SINGLE n 1.449 0.0100 1.449 0.0100 +07D CGA O1A DOUBLE n 1.205 0.0181 1.205 0.0181 +07D CGA O2A SINGLE n 1.343 0.0157 1.343 0.0157 +07D CGD O1D DOUBLE n 1.200 0.0109 1.200 0.0109 +07D CGD O2D SINGLE n 1.331 0.0167 1.331 0.0167 +07D C4 H1 SINGLE n 1.092 0.0100 0.969 0.0191 +07D C4 H2 SINGLE n 1.092 0.0100 0.969 0.0191 +07D C4 H3 SINGLE n 1.092 0.0100 0.969 0.0191 +07D C5 H4 SINGLE n 1.092 0.0100 0.979 0.0156 +07D C5 H5 SINGLE n 1.092 0.0100 0.979 0.0156 +07D C6 H6 SINGLE n 1.092 0.0100 0.978 0.0196 +07D C6 H7 SINGLE n 1.092 0.0100 0.978 0.0196 +07D C7 H8 SINGLE n 1.085 0.0150 0.949 0.0200 +07D C10 H9 SINGLE n 1.092 0.0100 0.979 0.0156 +07D C10 H10 SINGLE n 1.092 0.0100 0.979 0.0156 +07D C15 H11 SINGLE n 1.092 0.0100 0.979 0.0156 +07D C15 H12 SINGLE n 1.092 0.0100 0.979 0.0156 +07D C17 H13 SINGLE n 1.085 0.0150 0.949 0.0200 +07D C20 H14 SINGLE n 1.092 0.0100 0.969 0.0191 +07D C20 H15 SINGLE n 1.092 0.0100 0.969 0.0191 +07D C20 H16 SINGLE n 1.092 0.0100 0.969 0.0191 +07D C1 H17 SINGLE n 1.092 0.0100 0.982 0.0200 +07D C1 H18 SINGLE n 1.092 0.0100 0.982 0.0200 +07D C11 H19 SINGLE n 1.092 0.0100 0.978 0.0196 +07D C11 H20 SINGLE n 1.092 0.0100 0.978 0.0196 +07D C12 H21 SINGLE n 1.085 0.0150 0.949 0.0200 +07D C14 H22 SINGLE n 1.092 0.0100 0.969 0.0191 +07D C14 H23 SINGLE n 1.092 0.0100 0.969 0.0191 +07D C14 H24 SINGLE n 1.092 0.0100 0.969 0.0191 +07D C16 H25 SINGLE n 1.092 0.0100 0.978 0.0196 +07D C16 H26 SINGLE n 1.092 0.0100 0.978 0.0196 +07D C19 H27 SINGLE n 1.092 0.0100 0.969 0.0191 +07D C19 H28 SINGLE n 1.092 0.0100 0.969 0.0191 +07D C19 H29 SINGLE n 1.092 0.0100 0.969 0.0191 +07D C2 H30 SINGLE n 1.085 0.0150 0.943 0.0155 +07D C9 H31 SINGLE n 1.092 0.0100 0.969 0.0191 +07D C9 H32 SINGLE n 1.092 0.0100 0.969 0.0191 +07D C9 H33 SINGLE n 1.092 0.0100 0.969 0.0191 +07D CAA H34 SINGLE n 1.092 0.0100 0.983 0.0149 +07D CAA H35 SINGLE n 1.092 0.0100 0.983 0.0149 +07D CAC H36 SINGLE n 1.092 0.0100 0.985 0.0107 +07D CAC H37 SINGLE n 1.092 0.0100 0.985 0.0107 +07D CBA H38 SINGLE n 1.092 0.0100 0.985 0.0125 +07D CBA H39 SINGLE n 1.092 0.0100 0.985 0.0125 +07D CBB H40 SINGLE n 1.092 0.0100 0.967 0.0175 +07D CBB H41 SINGLE n 1.092 0.0100 0.967 0.0175 +07D CBB H42 SINGLE n 1.092 0.0100 0.967 0.0175 +07D CBC H43 SINGLE n 1.092 0.0100 0.975 0.0134 +07D CBC H44 SINGLE n 1.092 0.0100 0.975 0.0134 +07D CBC H45 SINGLE n 1.092 0.0100 0.975 0.0134 +07D CBD H46 SINGLE n 1.092 0.0100 0.986 0.0145 +07D CED H47 SINGLE n 1.092 0.0100 0.971 0.0163 +07D CED H48 SINGLE n 1.092 0.0100 0.971 0.0163 +07D CED H49 SINGLE n 1.092 0.0100 0.971 0.0163 +07D CHB H50 SINGLE n 1.085 0.0150 0.948 0.0107 +07D CHC H51 SINGLE n 1.085 0.0150 0.948 0.0107 +07D CHD H52 SINGLE n 1.085 0.0150 0.948 0.0107 +07D CMA H53 SINGLE n 1.092 0.0100 0.971 0.0135 +07D CMA H54 SINGLE n 1.092 0.0100 0.971 0.0135 +07D CMA H55 SINGLE n 1.092 0.0100 0.971 0.0135 +07D CMB H56 SINGLE n 1.092 0.0100 0.971 0.0135 +07D CMB H57 SINGLE n 1.092 0.0100 0.971 0.0135 +07D CMB H58 SINGLE n 1.092 0.0100 0.971 0.0135 +07D CMC H59 SINGLE n 1.092 0.0100 0.971 0.0135 +07D CMC H60 SINGLE n 1.092 0.0100 0.971 0.0135 +07D CMC H61 SINGLE n 1.092 0.0100 0.971 0.0135 +07D CMD H62 SINGLE n 1.092 0.0100 0.972 0.0113 +07D CMD H63 SINGLE n 1.092 0.0100 0.972 0.0113 +07D CMD H64 SINGLE n 1.092 0.0100 0.972 0.0113 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +07D MG NB C1B 127.1020 5.0 +07D MG NB C4B 127.1020 5.0 +07D MG ND C1D 127.2065 5.0 +07D MG ND C4D 127.2065 5.0 +07D MG NA C1A 126.7500 5.0 +07D MG NA C4A 126.7500 5.0 +07D MG NC C1C 127.3755 5.0 +07D MG NC C4C 127.3755 5.0 +07D C3 C4 H1 109.593 1.50 +07D C3 C4 H2 109.593 1.50 +07D C3 C4 H3 109.593 1.50 +07D H1 C4 H2 109.310 2.16 +07D H1 C4 H3 109.310 2.16 +07D H2 C4 H3 109.310 2.16 +07D C6 C5 C3 113.569 3.00 +07D C6 C5 H4 108.900 1.50 +07D C6 C5 H5 108.900 1.50 +07D C3 C5 H4 108.787 1.50 +07D C3 C5 H5 108.787 1.50 +07D H4 C5 H5 107.670 1.50 +07D C5 C6 C7 112.257 3.00 +07D C5 C6 H6 109.163 1.50 +07D C5 C6 H7 109.163 1.50 +07D C7 C6 H6 109.189 1.50 +07D C7 C6 H7 109.189 1.50 +07D H6 C6 H7 107.682 2.95 +07D C6 C7 C8 128.138 1.50 +07D C6 C7 H8 115.645 2.32 +07D C8 C7 H8 116.218 1.50 +07D C7 C8 C10 121.019 1.50 +07D C7 C8 C9 123.875 1.50 +07D C10 C8 C9 115.106 1.50 +07D C8 C10 C11 113.569 3.00 +07D C8 C10 H9 108.787 1.50 +07D C8 C10 H10 108.787 1.50 +07D C11 C10 H9 108.900 1.50 +07D C11 C10 H10 108.900 1.50 +07D H9 C10 H10 107.670 1.50 +07D C15 C13 C12 121.019 1.50 +07D C15 C13 C14 115.106 1.50 +07D C12 C13 C14 123.875 1.50 +07D C13 C15 C16 113.569 3.00 +07D C13 C15 H11 108.787 1.50 +07D C13 C15 H12 108.787 1.50 +07D C16 C15 H11 108.900 1.50 +07D C16 C15 H12 108.900 1.50 +07D H11 C15 H12 107.670 1.50 +07D C16 C17 C18 128.168 1.83 +07D C16 C17 H13 115.670 2.32 +07D C18 C17 H13 116.162 1.50 +07D C18 C20 H14 109.631 1.50 +07D C18 C20 H15 109.631 1.50 +07D C18 C20 H16 109.631 1.50 +07D H14 C20 H15 109.310 2.16 +07D H14 C20 H16 109.310 2.16 +07D H15 C20 H16 109.310 2.16 +07D C2 C1 O2A 109.743 3.00 +07D C2 C1 H17 109.744 1.70 +07D C2 C1 H18 109.744 1.70 +07D O2A C1 H17 109.337 1.50 +07D O2A C1 H18 109.337 1.50 +07D H17 C1 H18 108.530 1.50 +07D C10 C11 C12 112.257 3.00 +07D C10 C11 H19 109.163 1.50 +07D C10 C11 H20 109.163 1.50 +07D C12 C11 H19 109.189 1.50 +07D C12 C11 H20 109.189 1.50 +07D H19 C11 H20 107.682 2.95 +07D C13 C12 C11 128.138 1.50 +07D C13 C12 H21 116.218 1.50 +07D C11 C12 H21 115.645 2.32 +07D C13 C14 H22 109.593 1.50 +07D C13 C14 H23 109.593 1.50 +07D C13 C14 H24 109.593 1.50 +07D H22 C14 H23 109.310 2.16 +07D H22 C14 H24 109.310 2.16 +07D H23 C14 H24 109.310 2.16 +07D C15 C16 C17 112.257 3.00 +07D C15 C16 H25 109.163 1.50 +07D C15 C16 H26 109.163 1.50 +07D C17 C16 H25 109.189 1.50 +07D C17 C16 H26 109.189 1.50 +07D H25 C16 H26 107.682 2.95 +07D C17 C18 C20 122.695 2.79 +07D C17 C18 C19 122.691 2.79 +07D C20 C18 C19 114.605 1.50 +07D C18 C19 H27 109.631 1.50 +07D C18 C19 H28 109.631 1.50 +07D C18 C19 H29 109.631 1.50 +07D H27 C19 H28 109.310 2.16 +07D H27 C19 H29 109.310 2.16 +07D H28 C19 H29 109.310 2.16 +07D C1 C2 C3 126.687 1.50 +07D C1 C2 H30 116.859 3.00 +07D C3 C2 H30 116.454 1.50 +07D C4 C3 C5 115.400 1.50 +07D C4 C3 C2 123.136 3.00 +07D C5 C3 C2 121.464 3.00 +07D C8 C9 H31 109.593 1.50 +07D C8 C9 H32 109.593 1.50 +07D C8 C9 H33 109.593 1.50 +07D H31 C9 H32 109.310 2.16 +07D H31 C9 H33 109.310 2.16 +07D H32 C9 H33 109.310 2.16 +07D C1B NB C4B 105.796 3.00 +07D C1D ND C4D 105.587 1.50 +07D C2A C1A CHA 127.088 3.00 +07D C2A C1A NA 108.803 1.50 +07D CHA C1A NA 124.109 3.00 +07D NB C1B C2B 109.291 1.50 +07D NB C1B CHB 122.477 3.00 +07D C2B C1B CHB 128.232 3.00 +07D C2C C1C CHC 128.506 3.00 +07D C2C C1C NC 108.743 1.50 +07D CHC C1C NC 122.751 3.00 +07D ND C1D C2D 109.276 1.50 +07D ND C1D CHD 122.485 3.00 +07D C2D C1D CHD 128.239 3.00 +07D C1A C2A C3A 107.869 3.00 +07D C1A C2A CAA 125.388 3.00 +07D C3A C2A CAA 126.743 3.00 +07D C1B C2B C3B 108.186 3.00 +07D C1B C2B CMB 125.622 1.50 +07D C3B C2B CMB 126.192 1.55 +07D C1C C2C C3C 108.632 3.00 +07D C1C C2C CMC 126.624 1.50 +07D C3C C2C CMC 124.744 3.00 +07D C1D C2D C3D 107.874 3.00 +07D C1D C2D CMD 126.185 3.00 +07D C3D C2D CMD 125.941 2.54 +07D C2A C3A C4A 107.569 3.00 +07D C2A C3A CMA 124.626 2.45 +07D C4A C3A CMA 127.805 1.50 +07D C2B C3B C4B 107.432 3.00 +07D C2B C3B CAB 128.774 3.00 +07D C4B C3B CAB 123.794 3.00 +07D C2C C3C C4C 108.632 3.00 +07D C2C C3C CAC 125.891 1.50 +07D C4C C3C CAC 125.476 3.00 +07D C2D C3D C4D 108.353 3.00 +07D C2D C3D CAD 143.145 2.44 +07D C4D C3D CAD 108.502 3.00 +07D C3A C4A CHB 128.248 3.00 +07D C3A C4A NA 109.259 1.50 +07D CHB C4A NA 122.493 3.00 +07D NB C4B C3B 109.294 2.29 +07D NB C4B CHC 121.757 3.00 +07D C3B C4B CHC 128.949 3.00 +07D C3C C4C CHD 128.506 3.00 +07D C3C C4C NC 108.743 1.50 +07D CHD C4C NC 122.751 3.00 +07D ND C4D C3D 108.910 3.00 +07D ND C4D CHA 138.251 3.00 +07D C3D C4D CHA 112.839 3.00 +07D C2A CAA CBA 114.394 2.00 +07D C2A CAA H34 109.035 1.50 +07D C2A CAA H35 109.035 1.50 +07D CBA CAA H34 108.631 1.50 +07D CBA CAA H35 108.631 1.50 +07D H34 CAA H35 107.419 2.31 +07D C3B CAB CBB 119.704 1.52 +07D C3B CAB OBB 120.779 1.85 +07D CBB CAB OBB 119.517 1.72 +07D C3C CAC CBC 112.705 1.50 +07D C3C CAC H36 109.068 1.50 +07D C3C CAC H37 109.068 1.50 +07D CBC CAC H36 108.996 1.50 +07D CBC CAC H37 108.996 1.50 +07D H36 CAC H37 107.849 1.50 +07D C3D CAD CBD 106.575 1.50 +07D C3D CAD OBD 130.496 1.50 +07D CBD CAD OBD 122.928 1.50 +07D CAA CBA CGA 113.785 2.65 +07D CAA CBA H38 108.790 1.50 +07D CAA CBA H39 108.790 1.50 +07D CGA CBA H38 109.053 1.50 +07D CGA CBA H39 109.053 1.50 +07D H38 CBA H39 107.505 1.50 +07D CAB CBB H40 109.479 1.50 +07D CAB CBB H41 109.479 1.50 +07D CAB CBB H42 109.479 1.50 +07D H40 CBB H41 109.388 2.41 +07D H40 CBB H42 109.388 2.41 +07D H41 CBB H42 109.388 2.41 +07D CAC CBC H43 109.532 1.50 +07D CAC CBC H44 109.532 1.50 +07D CAC CBC H45 109.532 1.50 +07D H43 CBC H44 109.323 2.47 +07D H43 CBC H45 109.323 2.47 +07D H44 CBC H45 109.323 2.47 +07D CAD CBD CGD 108.936 3.00 +07D CAD CBD CHA 104.366 1.50 +07D CAD CBD H46 112.478 3.00 +07D CGD CBD CHA 112.645 1.50 +07D CGD CBD H46 108.862 1.97 +07D CHA CBD H46 109.295 1.50 +07D O2D CED H47 109.385 1.50 +07D O2D CED H48 109.385 1.50 +07D O2D CED H49 109.385 1.50 +07D H47 CED H48 109.526 2.98 +07D H47 CED H49 109.526 2.98 +07D H48 CED H49 109.526 2.98 +07D CBA CGA O1A 125.323 1.50 +07D CBA CGA O2A 111.612 3.00 +07D O1A CGA O2A 123.065 1.56 +07D CBD CGD O1D 124.240 1.50 +07D CBD CGD O2D 111.943 1.50 +07D O1D CGD O2D 123.817 1.75 +07D C1A CHA C4D 127.812 3.00 +07D C1A CHA CBD 123.255 3.00 +07D C4D CHA CBD 108.933 1.50 +07D C1B CHB C4A 124.237 3.00 +07D C1B CHB H50 117.882 3.00 +07D C4A CHB H50 117.882 3.00 +07D C1C CHC C4B 124.237 3.00 +07D C1C CHC H51 117.882 3.00 +07D C4B CHC H51 117.882 3.00 +07D C1D CHD C4C 124.237 3.00 +07D C1D CHD H52 117.882 3.00 +07D C4C CHD H52 117.882 3.00 +07D C3A CMA H53 109.572 1.50 +07D C3A CMA H54 109.572 1.50 +07D C3A CMA H55 109.572 1.50 +07D H53 CMA H54 109.322 1.87 +07D H53 CMA H55 109.322 1.87 +07D H54 CMA H55 109.322 1.87 +07D C2B CMB H56 109.572 1.50 +07D C2B CMB H57 109.572 1.50 +07D C2B CMB H58 109.572 1.50 +07D H56 CMB H57 109.322 1.87 +07D H56 CMB H58 109.322 1.87 +07D H57 CMB H58 109.322 1.87 +07D C2C CMC H59 109.572 1.50 +07D C2C CMC H60 109.572 1.50 +07D C2C CMC H61 109.572 1.50 +07D H59 CMC H60 109.322 1.87 +07D H59 CMC H61 109.322 1.87 +07D H60 CMC H61 109.322 1.87 +07D C2D CMD H62 109.553 1.50 +07D C2D CMD H63 109.553 1.50 +07D C2D CMD H64 109.553 1.50 +07D H62 CMD H63 109.464 1.50 +07D H62 CMD H64 109.464 1.50 +07D H63 CMD H64 109.464 1.50 +07D C1A NA C4A 106.500 1.50 +07D C1C NC C4C 105.249 3.00 +07D C1 O2A CGA 116.186 3.00 +07D CED O2D CGD 116.110 1.50 +07D NB MG ND 180.0 5.0 +07D NB MG NA 90.0 5.0 +07D NB MG NC 90.0 5.0 +07D ND MG NA 90.0 5.0 +07D ND MG NC 90.0 5.0 +07D NA MG NC 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +07D sp2_sp3_1 C5 C3 C4 H1 0.000 20.0 6 +07D sp2_sp3_2 C3 C2 C1 O2A 120.000 20.0 6 +07D sp2_sp3_3 C2 C1 O2A CGA 180.000 20.0 3 +07D sp2_sp3_4 C13 C12 C11 C10 120.000 20.0 6 +07D sp2_sp3_5 C17 C18 C19 H27 0.000 20.0 6 +07D sp2_sp2_1 C1 C2 C3 C4 0.000 5.0 2 +07D sp2_sp3_6 C4 C3 C5 C6 120.000 20.0 6 +07D sp3_sp3_1 C3 C5 C6 C7 180.000 10.0 3 +07D const_0 CHB C1B NB C4B 180.000 0.0 1 +07D const_1 CHC C4B NB C1B 180.000 0.0 1 +07D const_2 CHD C1D ND C4D 180.000 0.0 1 +07D const_3 C3D C4D ND C1D 0.000 0.0 1 +07D const_4 CHA C1A C2A CAA 0.000 0.0 1 +07D sp2_sp2_2 C2A C1A CHA C4D 0.000 5.0 2 +07D const_5 C2A C1A NA C4A 0.000 0.0 1 +07D const_6 CHB C1B C2B CMB 0.000 0.0 1 +07D sp2_sp2_3 NB C1B CHB C4A 0.000 5.0 2 +07D const_7 CHC C1C C2C CMC 0.000 0.0 1 +07D sp2_sp2_4 C2C C1C CHC C4B 180.000 5.0 2 +07D const_8 CHC C1C NC C4C 180.000 0.0 1 +07D const_9 CHD C1D C2D CMD 0.000 0.0 1 +07D sp2_sp2_5 ND C1D CHD C4C 0.000 5.0 2 +07D const_10 CAA C2A C3A CMA 0.000 0.0 1 +07D sp2_sp3_7 C1A C2A CAA CBA -90.000 20.0 6 +07D const_11 CMB C2B C3B CAB 0.000 0.0 1 +07D sp2_sp3_8 C1B C2B CMB H56 150.000 20.0 6 +07D const_12 CMC C2C C3C CAC 0.000 0.0 1 +07D sp2_sp3_9 C1C C2C CMC H59 150.000 20.0 6 +07D const_13 CMD C2D C3D C4D 180.000 0.0 1 +07D sp2_sp3_10 C1D C2D CMD H62 150.000 20.0 6 +07D sp2_sp3_11 C8 C7 C6 C5 120.000 20.0 6 +07D const_14 CMA C3A C4A CHB 0.000 0.0 1 +07D sp2_sp3_12 C2A C3A CMA H53 150.000 20.0 6 +07D const_15 CAB C3B C4B CHC 0.000 0.0 1 +07D sp2_sp2_6 C2B C3B CAB CBB 180.000 5.0 2 +07D const_16 CAC C3C C4C CHD 0.000 0.0 1 +07D sp2_sp3_13 C2C C3C CAC CBC -90.000 20.0 6 +07D const_17 C2D C3D C4D ND 0.000 0.0 1 +07D sp2_sp2_7 C2D C3D CAD OBD 0.000 5.0 1 +07D sp2_sp2_8 C3A C4A CHB C1B 180.000 5.0 2 +07D const_18 CHB C4A NA C1A 180.000 0.0 1 +07D sp2_sp2_9 NB C4B CHC C1C 0.000 5.0 2 +07D sp2_sp2_10 C3C C4C CHD C1D 180.000 5.0 2 +07D const_19 CHD C4C NC C1C 180.000 0.0 1 +07D sp2_sp2_11 ND C4D CHA C1A 0.000 5.0 1 +07D sp3_sp3_2 C2A CAA CBA CGA 180.000 10.0 3 +07D sp2_sp3_14 OBB CAB CBB H40 180.000 20.0 6 +07D sp2_sp2_12 C6 C7 C8 C10 180.000 5.0 2 +07D sp3_sp3_3 C3C CAC CBC H43 180.000 10.0 3 +07D sp2_sp3_15 OBD CAD CBD CGD -60.000 20.0 6 +07D sp2_sp3_16 O1A CGA CBA CAA 120.000 20.0 6 +07D sp2_sp3_17 O1D CGD CBD CAD 0.000 20.0 6 +07D sp2_sp3_18 C1A CHA CBD CGD -60.000 20.0 6 +07D sp2_sp3_19 H47 CED O2D CGD -60.000 20.0 3 +07D sp2_sp2_13 CBA CGA O2A C1 180.000 5.0 2 +07D sp2_sp2_14 O1D CGD O2D CED 0.000 5.0 2 +07D sp2_sp3_20 C7 C8 C9 H31 0.000 20.0 6 +07D sp2_sp3_21 C7 C8 C10 C11 120.000 20.0 6 +07D sp3_sp3_4 C8 C10 C11 C12 180.000 10.0 3 +07D sp2_sp2_15 C11 C12 C13 C15 180.000 5.0 2 +07D sp2_sp3_22 C15 C13 C14 H22 0.000 20.0 6 +07D sp2_sp3_23 C12 C13 C15 C16 120.000 20.0 6 +07D sp3_sp3_5 C13 C15 C16 C17 180.000 10.0 3 +07D sp2_sp3_24 C18 C17 C16 C15 120.000 20.0 6 +07D sp2_sp2_16 C16 C17 C18 C20 180.000 5.0 2 +07D sp2_sp3_25 C17 C18 C20 H14 0.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +07D chir_1 CBD CGD CAD CHA negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +07D plan-21 MG 0.060 +07D plan-21 NB 0.060 +07D plan-21 C1B 0.060 +07D plan-21 C4B 0.060 +07D plan-22 MG 0.060 +07D plan-22 ND 0.060 +07D plan-22 C1D 0.060 +07D plan-22 C4D 0.060 +07D plan-23 MG 0.060 +07D plan-23 NA 0.060 +07D plan-23 C1A 0.060 +07D plan-23 C4A 0.060 +07D plan-24 MG 0.060 +07D plan-24 NC 0.060 +07D plan-24 C1C 0.060 +07D plan-24 C4C 0.060 +07D plan-1 C1B 0.020 +07D plan-1 C2B 0.020 +07D plan-1 C3B 0.020 +07D plan-1 C4B 0.020 +07D plan-1 CAB 0.020 +07D plan-1 CHB 0.020 +07D plan-1 CHC 0.020 +07D plan-1 CMB 0.020 +07D plan-1 NB 0.020 +07D plan-2 C1D 0.020 +07D plan-2 C2D 0.020 +07D plan-2 C3D 0.020 +07D plan-2 C4D 0.020 +07D plan-2 CAD 0.020 +07D plan-2 CHA 0.020 +07D plan-2 CHD 0.020 +07D plan-2 CMD 0.020 +07D plan-2 ND 0.020 +07D plan-3 C1A 0.020 +07D plan-3 C2A 0.020 +07D plan-3 C3A 0.020 +07D plan-3 C4A 0.020 +07D plan-3 CAA 0.020 +07D plan-3 CHA 0.020 +07D plan-3 CHB 0.020 +07D plan-3 CMA 0.020 +07D plan-3 NA 0.020 +07D plan-4 C1C 0.020 +07D plan-4 C2C 0.020 +07D plan-4 C3C 0.020 +07D plan-4 C4C 0.020 +07D plan-4 CAC 0.020 +07D plan-4 CHC 0.020 +07D plan-4 CHD 0.020 +07D plan-4 CMC 0.020 +07D plan-4 NC 0.020 +07D plan-5 C6 0.020 +07D plan-5 C7 0.020 +07D plan-5 C8 0.020 +07D plan-5 H8 0.020 +07D plan-6 C10 0.020 +07D plan-6 C7 0.020 +07D plan-6 C8 0.020 +07D plan-6 C9 0.020 +07D plan-7 C12 0.020 +07D plan-7 C13 0.020 +07D plan-7 C14 0.020 +07D plan-7 C15 0.020 +07D plan-8 C16 0.020 +07D plan-8 C17 0.020 +07D plan-8 C18 0.020 +07D plan-8 H13 0.020 +07D plan-9 C11 0.020 +07D plan-9 C12 0.020 +07D plan-9 C13 0.020 +07D plan-9 H21 0.020 +07D plan-10 C17 0.020 +07D plan-10 C18 0.020 +07D plan-10 C19 0.020 +07D plan-10 C20 0.020 +07D plan-11 C1 0.020 +07D plan-11 C2 0.020 +07D plan-11 C3 0.020 +07D plan-11 H30 0.020 +07D plan-12 C2 0.020 +07D plan-12 C3 0.020 +07D plan-12 C4 0.020 +07D plan-12 C5 0.020 +07D plan-13 C3B 0.020 +07D plan-13 CAB 0.020 +07D plan-13 CBB 0.020 +07D plan-13 OBB 0.020 +07D plan-14 C3D 0.020 +07D plan-14 CAD 0.020 +07D plan-14 CBD 0.020 +07D plan-14 OBD 0.020 +07D plan-15 CBA 0.020 +07D plan-15 CGA 0.020 +07D plan-15 O1A 0.020 +07D plan-15 O2A 0.020 +07D plan-16 CBD 0.020 +07D plan-16 CGD 0.020 +07D plan-16 O1D 0.020 +07D plan-16 O2D 0.020 +07D plan-17 C1A 0.020 +07D plan-17 C4D 0.020 +07D plan-17 CBD 0.020 +07D plan-17 CHA 0.020 +07D plan-18 C1B 0.020 +07D plan-18 C4A 0.020 +07D plan-18 CHB 0.020 +07D plan-18 H50 0.020 +07D plan-19 C1C 0.020 +07D plan-19 C4B 0.020 +07D plan-19 CHC 0.020 +07D plan-19 H51 0.020 +07D plan-20 C1D 0.020 +07D plan-20 C4C 0.020 +07D plan-20 CHD 0.020 +07D plan-20 H52 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +07D ring-1 NB YES +07D ring-1 C1B YES +07D ring-1 C2B YES +07D ring-1 C3B YES +07D ring-1 C4B YES +07D ring-2 ND YES +07D ring-2 C1D YES +07D ring-2 C2D YES +07D ring-2 C3D YES +07D ring-2 C4D YES +07D ring-3 C1A YES +07D ring-3 C2A YES +07D ring-3 C3A YES +07D ring-3 C4A YES +07D ring-3 NA YES +07D ring-4 C1C YES +07D ring-4 C2C YES +07D ring-4 C3C YES +07D ring-4 C4C YES +07D ring-4 NC YES +07D ring-5 C3D NO +07D ring-5 C4D NO +07D ring-5 CAD NO +07D ring-5 CBD NO +07D ring-5 CHA NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +07D acedrg 311 'dictionary generator' +07D 'acedrg_database' 12 'data source' +07D rdkit 2019.09.1 'Chemoinformatics tool' +07D servalcat 0.4.93 'optimization tool' +07D metalCoord 0.1.63 'metal coordination analysis' diff --git a/0/08T.cif b/0/08T.cif new file mode 100644 index 000000000..bf2a74237 --- /dev/null +++ b/0/08T.cif @@ -0,0 +1,366 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +08T 08T . NON-POLYMER 42 30 . + +data_comp_08T +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +08T BE BE BE BE 4.00 15.982 -44.636 44.163 +08T PA PA P P 0 20.275 -45.545 41.305 +08T PB PB P P 0 18.478 -45.070 43.585 +08T "C5'" C5' C CH2 0 20.267 -43.692 39.438 +08T "O5'" O5' O O2 0 21.004 -44.369 40.500 +08T "C4'" C4' C CH1 0 21.192 -42.761 38.684 +08T "O4'" O4' O O2 0 21.731 -41.795 39.609 +08T "C3'" C3' C CH1 0 22.404 -43.418 38.003 +08T "O3'" O3' O OH1 0 22.097 -43.617 36.626 +08T "C2'" C2' C CH1 0 23.570 -42.440 38.232 +08T "O2'" O2' O OH1 0 23.825 -41.632 37.099 +08T "C1'" C1' C CH1 0 23.125 -41.578 39.422 +08T N1 N1 N NRD6 0 27.564 -41.163 42.005 +08T O1A O1A O OP -1 21.255 -46.144 42.245 +08T O1B O1B O O 0 17.873 -46.452 43.434 +08T F1 F1 F F -1 16.103 -45.574 45.392 +08T C2 C2 C CR16 0 27.207 -40.811 40.765 +08T O2A O2A O O 0 19.569 -46.476 40.387 +08T O2B O2B O OP -1 19.574 -45.026 44.631 +08T F2 F2 F F -1 15.440 -45.436 42.950 +08T N3 N3 N NRD6 0 26.034 -40.951 40.157 +08T O3A O3A O O2 0 19.196 -44.739 42.171 +08T O3B O3B O OP -1 17.433 -43.990 43.791 +08T F3 F3 F F -1 14.991 -43.492 44.497 +08T C4 C4 C CR56 0 25.134 -41.537 40.966 +08T C5 C5 C CR56 0 25.357 -41.956 42.265 +08T C6 C6 C CR6 0 26.642 -41.755 42.803 +08T N6 N6 N NH2 0 26.989 -42.107 44.041 +08T N7 N7 N NRD5 0 24.209 -42.517 42.802 +08T C8 C8 C CR15 0 23.331 -42.427 41.833 +08T N9 N9 N NR5 0 23.823 -41.850 40.687 +08T H1 H1 H H 0 19.887 -44.359 38.811 +08T H2 H2 H H 0 19.521 -43.170 39.829 +08T H3 H3 H H 0 20.656 -42.284 38.001 +08T H4 H4 H H 0 22.625 -44.292 38.416 +08T H5 H5 H H 0 22.691 -44.079 36.251 +08T H6 H6 H H 0 24.385 -42.947 38.480 +08T H7 H7 H H 0 24.563 -41.233 37.178 +08T H8 H8 H H 0 23.257 -40.599 39.183 +08T H10 H10 H H 0 27.886 -40.403 40.248 +08T H12 H12 H H 0 27.807 -41.956 44.333 +08T H13 H13 H H 0 26.400 -42.492 44.571 +08T H14 H14 H H 0 22.446 -42.731 41.916 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +08T PA P(OC)(OP)(O)2 +08T PB P(OP)(O)3 +08T "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +08T "O5'" O(CC[5]HH)(PO3) +08T "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +08T "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +08T "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +08T "O3'" O(C[5]C[5]2H)(H) +08T "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +08T "O2'" O(C[5]C[5]2H)(H) +08T "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +08T N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +08T O1A O(PO3) +08T O1B O(PO3) +08T F1 F +08T C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +08T O2A O(PO3) +08T O2B O(PO3) +08T F2 F +08T N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +08T O3A O(PO3)2 +08T O3B O(PO3) +08T F3 F +08T C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +08T C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +08T C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +08T N6 N(C[6a]C[5a,6a]N[6a])(H)2 +08T N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +08T C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +08T N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +08T H1 H(CC[5]HO) +08T H2 H(CC[5]HO) +08T H3 H(C[5]C[5]O[5]C) +08T H4 H(C[5]C[5]2O) +08T H5 H(OC[5]) +08T H6 H(C[5]C[5]2O) +08T H7 H(OC[5]) +08T H8 H(C[5]N[5a]C[5]O[5]) +08T H10 H(C[6a]N[6a]2) +08T H12 H(NC[6a]H) +08T H13 H(NC[6a]H) +08T H14 H(C[5a]N[5a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +08T F1 BE SINGLE n 1.55 0.03 1.55 0.03 +08T BE F3 SINGLE n 1.55 0.03 1.55 0.03 +08T O3B BE SINGLE n 1.63 0.03 1.63 0.03 +08T BE F2 SINGLE n 1.55 0.03 1.55 0.03 +08T "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 +08T "C2'" "O2'" SINGLE n 1.412 0.0100 1.412 0.0100 +08T "C4'" "C3'" SINGLE n 1.532 0.0100 1.532 0.0100 +08T "C3'" "C2'" SINGLE n 1.532 0.0103 1.532 0.0103 +08T "C5'" "C4'" SINGLE n 1.509 0.0100 1.509 0.0100 +08T "C4'" "O4'" SINGLE n 1.444 0.0100 1.444 0.0100 +08T "C2'" "C1'" SINGLE n 1.528 0.0100 1.528 0.0100 +08T "C5'" "O5'" SINGLE n 1.445 0.0200 1.445 0.0200 +08T "O4'" "C1'" SINGLE n 1.423 0.0100 1.423 0.0100 +08T "C1'" N9 SINGLE n 1.462 0.0102 1.462 0.0102 +08T C2 N3 SINGLE y 1.329 0.0100 1.329 0.0100 +08T N3 C4 DOUBLE y 1.344 0.0100 1.344 0.0100 +08T PA O2A DOUBLE n 1.485 0.0100 1.485 0.0100 +08T N1 C2 DOUBLE y 1.338 0.0100 1.338 0.0100 +08T PA "O5'" SINGLE n 1.598 0.0100 1.598 0.0100 +08T C4 N9 SINGLE y 1.374 0.0101 1.374 0.0101 +08T C4 C5 SINGLE y 1.382 0.0100 1.382 0.0100 +08T C8 N9 SINGLE y 1.371 0.0100 1.371 0.0100 +08T PA O1A SINGLE n 1.485 0.0100 1.485 0.0100 +08T PA O3A SINGLE n 1.601 0.0120 1.601 0.0120 +08T N1 C6 SINGLE y 1.355 0.0106 1.355 0.0106 +08T C5 C6 DOUBLE y 1.407 0.0100 1.407 0.0100 +08T C5 N7 SINGLE y 1.388 0.0100 1.388 0.0100 +08T PB O3A SINGLE n 1.620 0.0143 1.620 0.0143 +08T N7 C8 DOUBLE y 1.311 0.0100 1.311 0.0100 +08T C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +08T PB O1B DOUBLE n 1.516 0.0200 1.516 0.0200 +08T PB O3B SINGLE n 1.516 0.0200 1.516 0.0200 +08T PB O2B SINGLE n 1.516 0.0200 1.516 0.0200 +08T "C5'" H1 SINGLE n 1.092 0.0100 0.991 0.0200 +08T "C5'" H2 SINGLE n 1.092 0.0100 0.991 0.0200 +08T "C4'" H3 SINGLE n 1.092 0.0100 0.990 0.0200 +08T "C3'" H4 SINGLE n 1.092 0.0100 0.991 0.0200 +08T "O3'" H5 SINGLE n 0.972 0.0180 0.839 0.0200 +08T "C2'" H6 SINGLE n 1.092 0.0100 0.991 0.0200 +08T "O2'" H7 SINGLE n 0.972 0.0180 0.839 0.0200 +08T "C1'" H8 SINGLE n 1.092 0.0100 1.016 0.0200 +08T C2 H10 SINGLE n 1.085 0.0150 0.946 0.0200 +08T N6 H12 SINGLE n 1.013 0.0120 0.880 0.0200 +08T N6 H13 SINGLE n 1.013 0.0120 0.880 0.0200 +08T C8 H14 SINGLE n 1.085 0.0150 0.942 0.0168 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +08T BE O3B PB 109.47 5.0 +08T O2A PA "O5'" 109.340 2.31 +08T O2A PA O1A 118.805 3.00 +08T O2A PA O3A 109.053 3.00 +08T "O5'" PA O1A 109.340 2.31 +08T "O5'" PA O3A 100.137 3.00 +08T O1A PA O3A 109.053 3.00 +08T O3A PB O1B 106.004 3.00 +08T O3A PB O3B 106.004 3.00 +08T O3A PB O2B 106.004 3.00 +08T O1B PB O3B 112.609 3.00 +08T O1B PB O2B 112.609 3.00 +08T O3B PB O2B 112.609 3.00 +08T "C4'" "C5'" "O5'" 109.454 1.61 +08T "C4'" "C5'" H1 109.589 1.50 +08T "C4'" "C5'" H2 109.589 1.50 +08T "O5'" "C5'" H1 109.882 1.50 +08T "O5'" "C5'" H2 109.882 1.50 +08T H1 "C5'" H2 108.471 1.50 +08T "C5'" "O5'" PA 116.362 1.50 +08T "C3'" "C4'" "C5'" 115.288 1.50 +08T "C3'" "C4'" "O4'" 105.318 1.50 +08T "C3'" "C4'" H3 109.322 2.54 +08T "C5'" "C4'" "O4'" 109.154 1.50 +08T "C5'" "C4'" H3 108.351 1.59 +08T "O4'" "C4'" H3 109.120 1.50 +08T "C4'" "O4'" "C1'" 109.502 2.85 +08T "O3'" "C3'" "C4'" 110.713 3.00 +08T "O3'" "C3'" "C2'" 111.671 3.00 +08T "O3'" "C3'" H4 110.541 2.08 +08T "C4'" "C3'" "C2'" 102.593 1.50 +08T "C4'" "C3'" H4 110.577 3.00 +08T "C2'" "C3'" H4 110.454 1.85 +08T "C3'" "O3'" H5 109.389 3.00 +08T "O2'" "C2'" "C3'" 112.677 3.00 +08T "O2'" "C2'" "C1'" 110.814 3.00 +08T "O2'" "C2'" H6 110.904 1.50 +08T "C3'" "C2'" "C1'" 101.406 1.50 +08T "C3'" "C2'" H6 110.788 1.91 +08T "C1'" "C2'" H6 110.342 1.91 +08T "C2'" "O2'" H7 109.217 3.00 +08T "C2'" "C1'" "O4'" 106.114 1.65 +08T "C2'" "C1'" N9 113.380 2.77 +08T "C2'" "C1'" H8 109.222 1.50 +08T "O4'" "C1'" N9 108.577 1.50 +08T "O4'" "C1'" H8 109.833 2.53 +08T N9 "C1'" H8 109.411 1.50 +08T C2 N1 C6 118.603 1.50 +08T N3 C2 N1 129.210 1.50 +08T N3 C2 H10 115.427 1.50 +08T N1 C2 H10 115.363 1.50 +08T C2 N3 C4 111.101 1.50 +08T PA O3A PB 132.613 3.00 +08T N3 C4 N9 127.848 1.50 +08T N3 C4 C5 126.355 1.50 +08T N9 C4 C5 105.797 1.50 +08T C4 C5 C6 117.356 1.50 +08T C4 C5 N7 110.646 1.50 +08T C6 C5 N7 131.998 1.50 +08T N1 C6 C5 117.375 1.50 +08T N1 C6 N6 118.852 1.50 +08T C5 C6 N6 123.773 1.50 +08T C6 N6 H12 119.818 3.00 +08T C6 N6 H13 119.818 3.00 +08T H12 N6 H13 120.363 3.00 +08T C5 N7 C8 103.906 1.50 +08T N9 C8 N7 113.692 1.50 +08T N9 C8 H14 122.949 1.50 +08T N7 C8 H14 123.359 1.50 +08T "C1'" N9 C4 126.969 2.94 +08T "C1'" N9 C8 127.072 3.00 +08T C4 N9 C8 105.958 1.50 +08T F1 BE F2 109.47 5.0 +08T F1 BE O3B 109.47 5.0 +08T F1 BE F3 109.47 5.0 +08T F2 BE O3B 109.47 5.0 +08T F2 BE F3 109.47 5.0 +08T O3B BE F3 109.47 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +08T sp3_sp3_1 PB O3A PA O2A 60.000 10.0 3 +08T sp3_sp3_2 "C5'" "O5'" PA O2A 60.000 10.0 3 +08T sp2_sp3_1 C4 N9 "C1'" "C2'" 150.000 20.0 6 +08T const_0 N3 C2 N1 C6 0.000 0.0 1 +08T const_1 N6 C6 N1 C2 180.000 0.0 1 +08T const_2 N1 C2 N3 C4 0.000 0.0 1 +08T const_3 N9 C4 N3 C2 180.000 0.0 1 +08T sp3_sp3_3 PA O3A PB O1B 60.000 10.0 3 +08T const_4 N3 C4 C5 C6 0.000 0.0 1 +08T const_5 N3 C4 N9 "C1'" 0.000 0.0 1 +08T const_6 C4 C5 C6 N6 180.000 0.0 1 +08T const_7 C4 C5 N7 C8 0.000 0.0 1 +08T sp2_sp2_1 N1 C6 N6 H12 0.000 5.0 2 +08T const_8 N9 C8 N7 C5 0.000 0.0 1 +08T const_9 N7 C8 N9 "C1'" 180.000 0.0 1 +08T sp3_sp3_4 "C4'" "C5'" "O5'" PA 180.000 10.0 3 +08T sp3_sp3_5 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +08T sp3_sp3_6 "C5'" "C4'" "O4'" "C1'" 60.000 10.0 3 +08T sp3_sp3_7 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +08T sp3_sp3_8 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +08T sp3_sp3_9 "C4'" "C3'" "O3'" H5 180.000 10.0 3 +08T sp3_sp3_10 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +08T sp3_sp3_11 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 +08T sp3_sp3_12 "C3'" "C2'" "O2'" H7 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +08T chir_1 PA O3A "O5'" O1A both +08T chir_2 PB O3A O3B O2B both +08T chir_3 "C4'" "O4'" "C3'" "C5'" negative +08T chir_4 "C3'" "O3'" "C4'" "C2'" positive +08T chir_5 "C2'" "O2'" "C1'" "C3'" negative +08T chir_6 "C1'" "O4'" N9 "C2'" negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +08T plan-1 C2 0.020 +08T plan-1 C4 0.020 +08T plan-1 C5 0.020 +08T plan-1 C6 0.020 +08T plan-1 H10 0.020 +08T plan-1 N1 0.020 +08T plan-1 N3 0.020 +08T plan-1 N6 0.020 +08T plan-1 N7 0.020 +08T plan-1 N9 0.020 +08T plan-2 "C1'" 0.020 +08T plan-2 C4 0.020 +08T plan-2 C5 0.020 +08T plan-2 C6 0.020 +08T plan-2 C8 0.020 +08T plan-2 H14 0.020 +08T plan-2 N3 0.020 +08T plan-2 N7 0.020 +08T plan-2 N9 0.020 +08T plan-3 C6 0.020 +08T plan-3 H12 0.020 +08T plan-3 H13 0.020 +08T plan-3 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +08T ring-1 C4' NO +08T ring-1 O4' NO +08T ring-1 C3' NO +08T ring-1 C2' NO +08T ring-1 C1' NO +08T ring-2 N1 YES +08T ring-2 C2 YES +08T ring-2 N3 YES +08T ring-2 C4 YES +08T ring-2 C5 YES +08T ring-2 C6 YES +08T ring-3 C4 YES +08T ring-3 C5 YES +08T ring-3 N7 YES +08T ring-3 C8 YES +08T ring-3 N9 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +08T acedrg 311 'dictionary generator' +08T 'acedrg_database' 12 'data source' +08T rdkit 2019.09.1 'Chemoinformatics tool' +08T servalcat 0.4.93 'optimization tool' +08T metalCoord 0.1.63 'metal coordination analysis' diff --git a/0/0H2.cif b/0/0H2.cif new file mode 100644 index 000000000..fb8581749 --- /dev/null +++ b/0/0H2.cif @@ -0,0 +1,424 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +0H2 0H2 . NON-POLYMER 48 29 . + +data_comp_0H2 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +0H2 RU1 RU1 RU RU 2.00 11.694 33.734 -17.322 +0H2 O47 O47 O O 0 16.795 35.835 -12.627 +0H2 C45 C45 C CR5 0 15.680 35.354 -12.677 +0H2 C26 C26 C CR56 0 14.851 35.063 -13.869 +0H2 N46 N46 N NR15 0 14.925 34.965 -11.587 +0H2 C27 C27 C CR5 0 13.694 34.452 -11.955 +0H2 O28 O28 O O 0 12.840 34.039 -11.188 +0H2 C29 C29 C CR56 0 13.656 34.520 -13.433 +0H2 C30 C30 C CR16 0 12.695 34.157 -14.372 +0H2 C32 C32 C CR6 -1 12.951 34.342 -15.728 +0H2 C34 C34 C CR6 0 14.161 34.895 -16.158 +0H2 C25 C25 C CR16 0 15.125 35.257 -15.205 +0H2 C35 C35 C CR6 0 14.358 35.063 -17.634 +0H2 N49 N49 N NRD6 1 13.328 34.629 -18.395 +0H2 C40 C40 C CR16 0 13.429 34.750 -19.728 +0H2 C39 C39 C CR16 0 14.521 35.288 -20.363 +0H2 C38 C38 C CR16 0 15.567 35.730 -19.597 +0H2 C37 C37 C CR16 0 15.495 35.622 -18.223 +0H2 N23 N23 N NSP -1 10.697 35.587 -17.331 +0H2 C24 C24 C CSP 0 10.037 36.569 -17.450 +0H2 S44 S44 S S1 0 9.014 37.874 -17.289 +0H2 S2 S2 S S2 0 10.430 33.024 -19.115 +0H2 C7 C7 C CH2 0 8.868 32.276 -18.561 +0H2 C8 C8 C CH2 0 8.553 32.532 -17.123 +0H2 S9 S9 S S2 0 10.025 32.732 -16.080 +0H2 C10 C10 C CH2 0 10.542 31.026 -15.713 +0H2 C6 C6 C CH2 0 11.984 30.742 -15.995 +0H2 S5 S5 S S2 0 12.679 31.681 -17.388 +0H2 C4 C4 C CH2 0 12.087 30.792 -18.862 +0H2 C3 C3 C CH2 0 11.350 31.641 -19.851 +0H2 H1 H1 H H 0 15.197 35.035 -10.752 +0H2 H2 H2 H H 0 11.880 33.787 -14.085 +0H2 H3 H3 H H 0 15.947 35.629 -15.472 +0H2 H4 H4 H H 0 12.712 34.447 -20.257 +0H2 H5 H5 H H 0 14.549 35.352 -21.304 +0H2 H6 H6 H H 0 16.331 36.104 -20.003 +0H2 H7 H7 H H 0 16.210 35.924 -17.694 +0H2 H12 H12 H H 0 8.911 31.309 -18.705 +0H2 H13 H13 H H 0 8.141 32.629 -19.111 +0H2 H14 H14 H H 0 8.023 31.787 -16.776 +0H2 H15 H15 H H 0 8.011 33.344 -17.057 +0H2 H16 H16 H H 0 9.995 30.409 -16.239 +0H2 H17 H17 H H 0 10.367 30.845 -14.768 +0H2 H18 H18 H H 0 12.506 30.944 -15.193 +0H2 H19 H19 H H 0 12.085 29.788 -16.183 +0H2 H20 H20 H H 0 12.856 30.389 -19.311 +0H2 H21 H21 H H 0 11.497 30.066 -18.578 +0H2 H22 H22 H H 0 11.992 32.002 -20.494 +0H2 H23 H23 H H 0 10.721 31.076 -20.342 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0H2 O47 O(C[5]C[5,6a]N[5]) +0H2 C45 C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O){1|H<1>,1|O<1>,2|C<3>} +0H2 C26 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]O){1|C<2>,1|C<3>,1|O<1>,2|H<1>} +0H2 N46 N[5](C[5]C[5,6a]O)2(H){2|C<3>} +0H2 C27 C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O){1|C<2>,1|C<3>,1|H<1>,1|O<1>} +0H2 O28 O(C[5]C[5,6a]N[5]) +0H2 C29 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]O){1|C<3>,1|O<1>,2|H<1>} +0H2 C30 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a])(H){1|N<3>,1|O<1>,3|C<3>} +0H2 C32 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]2){1|H<1>,1|N<2>,3|C<3>} +0H2 C34 C[6a](C[6a]C[6a]N[6a])(C[6a]C[5,6a]H)(C[6a]C[6a]){2|H<1>,4|C<3>} +0H2 C25 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]2)(H){1|N<2>,1|N<3>,1|O<1>,3|C<3>} +0H2 C35 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +0H2 N49 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>} +0H2 C40 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +0H2 C39 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +0H2 C38 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +0H2 C37 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +0H2 N23 N(CS) +0H2 C24 C(N)(S) +0H2 S44 S(CN) +0H2 S2 S(CCHH)2 +0H2 C7 C(CHHS)(SC)(H)2 +0H2 C8 C(CHHS)(SC)(H)2 +0H2 S9 S(CCHH)2 +0H2 C10 C(CHHS)(SC)(H)2 +0H2 C6 C(CHHS)(SC)(H)2 +0H2 S5 S(CCHH)2 +0H2 C4 C(CHHS)(SC)(H)2 +0H2 C3 C(CHHS)(SC)(H)2 +0H2 H1 H(N[5]C[5]2) +0H2 H2 H(C[6a]C[5,6a]C[6a]) +0H2 H3 H(C[6a]C[5,6a]C[6a]) +0H2 H4 H(C[6a]C[6a]N[6a]) +0H2 H5 H(C[6a]C[6a]2) +0H2 H6 H(C[6a]C[6a]2) +0H2 H7 H(C[6a]C[6a]2) +0H2 H12 H(CCHS) +0H2 H13 H(CCHS) +0H2 H14 H(CCHS) +0H2 H15 H(CCHS) +0H2 H16 H(CCHS) +0H2 H17 H(CCHS) +0H2 H18 H(CCHS) +0H2 H19 H(CCHS) +0H2 H20 H(CCHS) +0H2 H21 H(CCHS) +0H2 H22 H(CCHS) +0H2 H23 H(CCHS) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +0H2 S2 RU1 SINGLE n 2.31 0.06 2.31 0.06 +0H2 N49 RU1 SINGLE n 2.11 0.07 2.11 0.07 +0H2 N23 RU1 SINGLE n 2.11 0.07 2.11 0.07 +0H2 RU1 S5 SINGLE n 2.31 0.06 2.31 0.06 +0H2 RU1 S9 SINGLE n 2.31 0.06 2.31 0.06 +0H2 RU1 C32 SINGLE n 1.96 0.16 1.96 0.16 +0H2 C40 C39 SINGLE y 1.376 0.0147 1.376 0.0147 +0H2 C39 C38 DOUBLE y 1.373 0.0140 1.373 0.0140 +0H2 N49 C40 DOUBLE y 1.341 0.0161 1.341 0.0161 +0H2 S2 C3 SINGLE n 1.814 0.0200 1.814 0.0200 +0H2 C4 C3 SINGLE n 1.494 0.0200 1.494 0.0200 +0H2 C38 C37 SINGLE y 1.380 0.0125 1.380 0.0125 +0H2 S2 C7 SINGLE n 1.814 0.0200 1.814 0.0200 +0H2 S5 C4 SINGLE n 1.814 0.0200 1.814 0.0200 +0H2 C7 C8 SINGLE n 1.494 0.0200 1.494 0.0200 +0H2 C35 N49 SINGLE y 1.348 0.0131 1.348 0.0131 +0H2 C35 C37 DOUBLE y 1.389 0.0116 1.389 0.0116 +0H2 C24 S44 DOUBLE n 1.625 0.0200 1.625 0.0200 +0H2 N23 C24 DOUBLE n 1.163 0.0200 1.163 0.0200 +0H2 C34 C35 SINGLE n 1.488 0.0100 1.488 0.0100 +0H2 C6 S5 SINGLE n 1.814 0.0200 1.814 0.0200 +0H2 C8 S9 SINGLE n 1.814 0.0200 1.814 0.0200 +0H2 C32 C34 DOUBLE y 1.391 0.0200 1.391 0.0200 +0H2 C34 C25 SINGLE y 1.392 0.0132 1.392 0.0132 +0H2 S9 C10 SINGLE n 1.814 0.0200 1.814 0.0200 +0H2 C10 C6 SINGLE n 1.494 0.0200 1.494 0.0200 +0H2 C30 C32 SINGLE y 1.391 0.0200 1.391 0.0200 +0H2 C26 C25 DOUBLE y 1.377 0.0100 1.377 0.0100 +0H2 C29 C30 DOUBLE y 1.393 0.0100 1.393 0.0100 +0H2 C26 C29 SINGLE y 1.384 0.0100 1.384 0.0100 +0H2 C45 C26 SINGLE n 1.480 0.0100 1.480 0.0100 +0H2 C27 C29 SINGLE n 1.480 0.0100 1.480 0.0100 +0H2 O47 C45 DOUBLE n 1.215 0.0100 1.215 0.0100 +0H2 C45 N46 SINGLE n 1.383 0.0100 1.383 0.0100 +0H2 N46 C27 SINGLE n 1.384 0.0100 1.384 0.0100 +0H2 C27 O28 DOUBLE n 1.220 0.0106 1.220 0.0106 +0H2 N46 H1 SINGLE n 1.013 0.0120 0.881 0.0200 +0H2 C30 H2 SINGLE n 1.085 0.0150 0.943 0.0200 +0H2 C25 H3 SINGLE n 1.085 0.0150 0.942 0.0102 +0H2 C40 H4 SINGLE n 1.085 0.0150 0.944 0.0200 +0H2 C39 H5 SINGLE n 1.085 0.0150 0.943 0.0187 +0H2 C38 H6 SINGLE n 1.085 0.0150 0.943 0.0195 +0H2 C37 H7 SINGLE n 1.085 0.0150 0.943 0.0188 +0H2 C7 H12 SINGLE n 1.092 0.0100 0.978 0.0200 +0H2 C7 H13 SINGLE n 1.092 0.0100 0.978 0.0200 +0H2 C8 H14 SINGLE n 1.092 0.0100 0.978 0.0200 +0H2 C8 H15 SINGLE n 1.092 0.0100 0.978 0.0200 +0H2 C10 H16 SINGLE n 1.092 0.0100 0.978 0.0200 +0H2 C10 H17 SINGLE n 1.092 0.0100 0.978 0.0200 +0H2 C6 H18 SINGLE n 1.092 0.0100 0.978 0.0200 +0H2 C6 H19 SINGLE n 1.092 0.0100 0.978 0.0200 +0H2 C4 H20 SINGLE n 1.092 0.0100 0.978 0.0200 +0H2 C4 H21 SINGLE n 1.092 0.0100 0.978 0.0200 +0H2 C3 H22 SINGLE n 1.092 0.0100 0.978 0.0200 +0H2 C3 H23 SINGLE n 1.092 0.0100 0.978 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +0H2 RU1 S2 C3 109.47 5.0 +0H2 RU1 S2 C7 109.47 5.0 +0H2 RU1 N49 C40 121.0725 5.0 +0H2 RU1 N49 C35 121.0725 5.0 +0H2 RU1 N23 C24 180.00 5.0 +0H2 RU1 S5 C4 109.47 5.0 +0H2 RU1 S5 C6 109.47 5.0 +0H2 RU1 S9 C8 109.47 5.0 +0H2 RU1 S9 C10 109.47 5.0 +0H2 RU1 C32 C34 120.0755 5.0 +0H2 RU1 C32 C30 120.0755 5.0 +0H2 C26 C45 O47 128.657 1.50 +0H2 C26 C45 N46 105.921 1.50 +0H2 O47 C45 N46 125.421 1.50 +0H2 C25 C26 C29 121.981 1.50 +0H2 C25 C26 C45 130.265 1.84 +0H2 C29 C26 C45 107.754 1.50 +0H2 C45 N46 C27 112.649 1.50 +0H2 C45 N46 H1 123.676 3.00 +0H2 C27 N46 H1 123.676 3.00 +0H2 C29 C27 N46 105.921 1.50 +0H2 C29 C27 O28 128.657 1.50 +0H2 N46 C27 O28 125.421 1.50 +0H2 C30 C29 C26 119.794 3.00 +0H2 C30 C29 C27 132.452 3.00 +0H2 C26 C29 C27 107.754 1.50 +0H2 C32 C30 C29 119.849 1.63 +0H2 C32 C30 H2 120.275 1.50 +0H2 C29 C30 H2 119.875 1.50 +0H2 C34 C32 C30 119.849 3.00 +0H2 C35 C34 C32 120.091 2.25 +0H2 C35 C34 C25 120.060 1.50 +0H2 C32 C34 C25 119.849 2.08 +0H2 C34 C25 C26 118.678 1.50 +0H2 C34 C25 H3 120.193 1.50 +0H2 C26 C25 H3 121.128 1.50 +0H2 N49 C35 C37 121.448 1.50 +0H2 N49 C35 C34 116.843 1.81 +0H2 C37 C35 C34 121.708 1.50 +0H2 C40 N49 C35 117.855 1.50 +0H2 C39 C40 N49 123.660 1.50 +0H2 C39 C40 H4 118.470 1.50 +0H2 N49 C40 H4 117.868 1.86 +0H2 C40 C39 C38 118.490 1.50 +0H2 C40 C39 H5 120.683 1.50 +0H2 C38 C39 H5 120.818 1.50 +0H2 C39 C38 C37 119.268 1.50 +0H2 C39 C38 H6 120.459 1.50 +0H2 C37 C38 H6 120.272 1.50 +0H2 C38 C37 C35 119.290 1.50 +0H2 C38 C37 H7 120.508 1.50 +0H2 C35 C37 H7 120.202 1.50 +0H2 S44 C24 N23 180.000 3.00 +0H2 C3 S2 C7 102.179 2.56 +0H2 S2 C7 C8 113.910 3.00 +0H2 S2 C7 H12 108.614 1.50 +0H2 S2 C7 H13 108.614 1.50 +0H2 C8 C7 H12 109.010 3.00 +0H2 C8 C7 H13 109.010 3.00 +0H2 H12 C7 H13 108.004 3.00 +0H2 C7 C8 S9 113.910 3.00 +0H2 C7 C8 H14 109.010 3.00 +0H2 C7 C8 H15 109.010 3.00 +0H2 S9 C8 H14 108.614 1.50 +0H2 S9 C8 H15 108.614 1.50 +0H2 H14 C8 H15 108.004 3.00 +0H2 C8 S9 C10 102.179 2.56 +0H2 S9 C10 C6 113.910 3.00 +0H2 S9 C10 H16 108.614 1.50 +0H2 S9 C10 H17 108.614 1.50 +0H2 C6 C10 H16 109.010 3.00 +0H2 C6 C10 H17 109.010 3.00 +0H2 H16 C10 H17 108.004 3.00 +0H2 S5 C6 C10 113.910 3.00 +0H2 S5 C6 H18 108.614 1.50 +0H2 S5 C6 H19 108.614 1.50 +0H2 C10 C6 H18 109.010 3.00 +0H2 C10 C6 H19 109.010 3.00 +0H2 H18 C6 H19 108.004 3.00 +0H2 C4 S5 C6 102.179 2.56 +0H2 C3 C4 S5 113.910 3.00 +0H2 C3 C4 H20 109.010 3.00 +0H2 C3 C4 H21 109.010 3.00 +0H2 S5 C4 H20 108.614 1.50 +0H2 S5 C4 H21 108.614 1.50 +0H2 H20 C4 H21 108.004 3.00 +0H2 S2 C3 C4 113.910 3.00 +0H2 S2 C3 H22 108.614 1.50 +0H2 S2 C3 H23 108.614 1.50 +0H2 C4 C3 H22 109.010 3.00 +0H2 C4 C3 H23 109.010 3.00 +0H2 H22 C3 H23 108.004 3.00 +0H2 S9 RU1 C32 90.0 5.0 +0H2 S9 RU1 N49 180.0 5.0 +0H2 S9 RU1 N23 90.0 5.0 +0H2 S9 RU1 S2 90.0 5.0 +0H2 S9 RU1 S5 90.0 5.0 +0H2 C32 RU1 N49 90.0 5.0 +0H2 C32 RU1 N23 90.0 5.0 +0H2 C32 RU1 S2 180.0 5.0 +0H2 C32 RU1 S5 90.0 5.0 +0H2 N49 RU1 N23 90.0 5.0 +0H2 N49 RU1 S2 90.0 5.0 +0H2 N49 RU1 S5 90.0 5.0 +0H2 N23 RU1 S2 90.0 5.0 +0H2 N23 RU1 S5 180.0 5.0 +0H2 S2 RU1 S5 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +0H2 const_0 C37 C35 N49 C40 0.000 0.0 1 +0H2 const_1 N49 C35 C37 C38 0.000 0.0 1 +0H2 const_2 C39 C40 N49 C35 0.000 0.0 1 +0H2 const_3 C38 C39 C40 N49 0.000 0.0 1 +0H2 const_4 C37 C38 C39 C40 0.000 0.0 1 +0H2 const_5 C35 C37 C38 C39 0.000 0.0 1 +0H2 sp2_sp2_1 C25 C26 C45 O47 0.000 5.0 1 +0H2 sp2_sp2_2 O47 C45 N46 C27 180.000 5.0 1 +0H2 sp3_sp3_1 C8 C7 S2 C3 180.000 10.0 3 +0H2 sp3_sp3_2 C4 C3 S2 C7 180.000 10.0 3 +0H2 sp3_sp3_3 S2 C7 C8 S9 180.000 10.0 3 +0H2 sp3_sp3_4 C7 C8 S9 C10 180.000 10.0 3 +0H2 sp3_sp3_5 C6 C10 S9 C8 180.000 10.0 3 +0H2 sp3_sp3_6 S9 C10 C6 S5 180.000 10.0 3 +0H2 sp3_sp3_7 C10 C6 S5 C4 180.000 10.0 3 +0H2 sp3_sp3_8 C3 C4 S5 C6 180.000 10.0 3 +0H2 sp3_sp3_9 S2 C3 C4 S5 180.000 10.0 3 +0H2 const_6 C34 C25 C26 C29 0.000 0.0 1 +0H2 const_7 C25 C26 C29 C30 0.000 0.0 1 +0H2 sp2_sp2_3 O28 C27 N46 C45 180.000 5.0 1 +0H2 sp2_sp2_4 O28 C27 C29 C30 0.000 5.0 1 +0H2 const_8 C26 C29 C30 C32 0.000 0.0 1 +0H2 const_9 C29 C30 C32 C34 0.000 0.0 1 +0H2 const_10 C30 C32 C34 C35 180.000 0.0 1 +0H2 const_11 C26 C25 C34 C35 180.000 0.0 1 +0H2 sp2_sp2_5 C32 C34 C35 N49 180.000 5.0 2 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +0H2 plan-6 RU1 0.060 +0H2 plan-6 N49 0.060 +0H2 plan-6 C40 0.060 +0H2 plan-6 C35 0.060 +0H2 plan-7 RU1 0.060 +0H2 plan-7 C32 0.060 +0H2 plan-7 C34 0.060 +0H2 plan-7 C30 0.060 +0H2 plan-1 C25 0.020 +0H2 plan-1 C26 0.020 +0H2 plan-1 C27 0.020 +0H2 plan-1 C29 0.020 +0H2 plan-1 C30 0.020 +0H2 plan-1 C32 0.020 +0H2 plan-1 C34 0.020 +0H2 plan-1 C35 0.020 +0H2 plan-1 C45 0.020 +0H2 plan-1 H2 0.020 +0H2 plan-1 H3 0.020 +0H2 plan-2 C34 0.020 +0H2 plan-2 C35 0.020 +0H2 plan-2 C37 0.020 +0H2 plan-2 C38 0.020 +0H2 plan-2 C39 0.020 +0H2 plan-2 C40 0.020 +0H2 plan-2 H4 0.020 +0H2 plan-2 H5 0.020 +0H2 plan-2 H6 0.020 +0H2 plan-2 H7 0.020 +0H2 plan-2 N49 0.020 +0H2 plan-3 C26 0.020 +0H2 plan-3 C45 0.020 +0H2 plan-3 N46 0.020 +0H2 plan-3 O47 0.020 +0H2 plan-4 C27 0.020 +0H2 plan-4 C45 0.020 +0H2 plan-4 H1 0.020 +0H2 plan-4 N46 0.020 +0H2 plan-5 C27 0.020 +0H2 plan-5 C29 0.020 +0H2 plan-5 N46 0.020 +0H2 plan-5 O28 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0H2 ring-1 C26 YES +0H2 ring-1 C29 YES +0H2 ring-1 C30 YES +0H2 ring-1 C32 YES +0H2 ring-1 C34 YES +0H2 ring-1 C25 YES +0H2 ring-2 C35 YES +0H2 ring-2 N49 YES +0H2 ring-2 C40 YES +0H2 ring-2 C39 YES +0H2 ring-2 C38 YES +0H2 ring-2 C37 YES +0H2 ring-3 C45 NO +0H2 ring-3 C26 NO +0H2 ring-3 N46 NO +0H2 ring-3 C27 NO +0H2 ring-3 C29 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0H2 acedrg 311 'dictionary generator' +0H2 'acedrg_database' 12 'data source' +0H2 rdkit 2019.09.1 'Chemoinformatics tool' +0H2 servalcat 0.4.93 'optimization tool' +0H2 metalCoord 0.1.63 'metal coordination analysis' diff --git a/0/0JC.cif b/0/0JC.cif index f98fb9e82..e0d91e797 100644 --- a/0/0JC.cif +++ b/0/0JC.cif @@ -7,86 +7,119 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0JC 0JC 'Di-mu-iodobis(ethylenediamine)diplat' NON-POLYMER 28 12 . +0JC 0JC Di-mu-iodobis(ethylenediamine)diplatinum(II) NON-POLYMER 26 10 . data_comp_0JC loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0JC PT1 PT PT 1 -3.916 3.982 3.434 -0JC N1 N NT 0.000 -4.781 3.333 5.334 -0JC N2 N NT 0.000 -5.146 5.750 3.820 -0JC C1 C CH2 0.000 -5.950 4.192 5.552 -0JC C2 C CH2 0.000 -5.574 5.653 5.221 -0JC I1 I I 0.000 -3.616 2.639 0.847 -0JC H3 H H 0.000 -6.773 3.867 4.899 -0JC H4 H H 0.000 -6.267 4.122 6.603 -0JC H5 H H 0.000 -4.753 5.977 5.877 -0JC H6 H H 0.000 -6.449 6.301 5.382 -0JC H1 H H 0.000 -5.058 2.374 5.281 -0JC H14 H H 0.000 -4.120 3.449 6.076 -0JC H2 H H 0.000 -4.611 6.583 3.678 -0JC H16 H H 0.000 -5.942 5.758 3.214 -0JC I2 I I 0.000 -1.196 3.540 2.432 -0JC PT2 PT PT 1.000 -0.901 2.192 -0.156 -0JC N3 N NT 0.000 -0.168 0.236 -0.801 -0JC N4 N NT 0.000 0.206 2.861 -1.919 -0JC C8 C CH2 0.000 0.871 0.495 -1.807 -0JC C9 C CH2 0.000 0.437 1.658 -2.727 -0JC H51 H H 0.000 1.810 0.762 -1.300 -0JC H61 H H 0.000 1.229 1.858 -3.464 -0JC H7 H H 0.000 1.026 -0.410 -2.412 -0JC H8 H H 0.000 -0.491 1.385 -3.251 -0JC H9 H H 0.000 0.218 -0.262 -0.025 -0JC H10 H H 0.000 -0.913 -0.298 -1.202 -0JC H11 H H 0.000 -0.331 3.529 -2.434 -0JC H12 H H 0.000 1.077 3.271 -1.648 +0JC PT1 PT1 PT PT 2.00 -3.779 3.953 3.166 +0JC PT2 PT2 PT PT 2.00 -1.187 2.221 -0.022 +0JC N1 N1 N N32 1 -4.510 3.342 5.055 +0JC N2 N2 N N32 1 -5.032 5.606 3.600 +0JC C1 C1 C CH2 0 -5.670 4.148 5.442 +0JC C2 C2 C CH2 0 -5.482 5.573 4.993 +0JC I1 I1 I I -1 -3.650 2.740 0.810 +0JC I2 I2 I I -1 -1.319 3.511 2.289 +0JC N3 N3 N N32 1 -0.509 0.353 -0.745 +0JC N4 N4 N N32 1 -0.053 2.886 -1.687 +0JC C8 C8 C CH2 0 0.620 0.547 -1.657 +0JC C9 C9 C CH2 0 0.390 1.763 -2.515 +0JC H1 H1 H H 0 -3.845 3.462 5.623 +0JC H14 H14 H H 0 -4.715 2.485 5.044 +0JC H2 H2 H H 0 -5.719 5.525 3.052 +0JC H16 H16 H H 0 -4.620 6.364 3.421 +0JC H3 H3 H H 0 -5.779 4.124 6.418 +0JC H4 H4 H H 0 -6.482 3.778 5.029 +0JC H5 H5 H H 0 -6.333 6.058 5.077 +0JC H6 H6 H H 0 -4.816 6.013 5.567 +0JC H9 H9 H H 0 -1.192 -0.014 -1.166 +0JC H10 H10 H H 0 -0.281 -0.171 -0.074 +0JC H11 H11 H H 0 0.642 3.297 -1.332 +0JC H12 H12 H H 0 -0.510 3.468 -2.165 +0JC H51 H51 H H 0 0.723 -0.245 -2.230 +0JC H7 H7 H H 0 1.448 0.664 -1.139 +0JC H61 H61 H H 0 -0.293 1.562 -3.194 +0JC H8 H8 H H 0 1.225 2.001 -2.976 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0JC N1 N(CCHH)(H)2 +0JC N2 N(CCHH)(H)2 +0JC C1 C(CHHN)(NHH)(H)2 +0JC C2 C(CHHN)(NHH)(H)2 +0JC I1 I +0JC I2 I +0JC N3 N(CCHH)(H)2 +0JC N4 N(CCHH)(H)2 +0JC C8 C(CHHN)(NHH)(H)2 +0JC C9 C(CHHN)(NHH)(H)2 +0JC H1 H(NCH) +0JC H14 H(NCH) +0JC H2 H(NCH) +0JC H16 H(NCH) +0JC H3 H(CCHN) +0JC H4 H(CCHN) +0JC H5 H(CCHN) +0JC H6 H(CCHN) +0JC H9 H(NCH) +0JC H10 H(NCH) +0JC H11 H(NCH) +0JC H12 H(NCH) +0JC H51 H(CCHN) +0JC H7 H(CCHN) +0JC H61 H(CCHN) +0JC H8 H(CCHN) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0JC PT1 N2 SING 2.046 0.020 2.046 0.020 -0JC PT1 N1 SING 2.046 0.020 2.046 0.020 -0JC N1 C1 SING 1.480 0.020 1.480 0.020 -0JC N2 C2 SING 1.480 0.020 1.480 0.020 -0JC C1 H3 SING 1.089 0.010 0.973 0.020 -0JC C1 H4 SING 1.089 0.010 0.973 0.020 -0JC C2 C1 SING 1.505 0.019 1.505 0.019 -0JC C2 H5 SING 1.089 0.010 0.973 0.020 -0JC C2 H6 SING 1.089 0.010 0.973 0.020 -0JC PT1 I2 SING 2.619 0.020 2.619 0.020 -0JC PT1 I1 SING 2.619 0.020 2.619 0.020 -0JC I2 PT2 SING 2.619 0.020 2.619 0.020 -0JC PT2 N3 SING 2.046 0.020 2.046 0.020 -0JC PT2 N4 SING 2.046 0.020 2.046 0.020 -0JC N3 C8 SING 1.480 0.020 1.480 0.020 -0JC C8 C9 SING 1.505 0.019 1.505 0.019 -0JC N4 C9 SING 1.480 0.020 1.480 0.020 -0JC I1 PT2 SING 2.619 0.020 2.619 0.020 -0JC C8 H51 SING 1.089 0.010 0.973 0.020 -0JC C9 H61 SING 1.089 0.010 0.973 0.020 -0JC C8 H7 SING 1.089 0.010 0.973 0.020 -0JC C9 H8 SING 1.089 0.010 0.973 0.020 -0JC N3 H9 SING 1.036 0.016 0.905 0.020 -0JC N3 H10 SING 1.036 0.016 0.905 0.020 -0JC N4 H11 SING 1.036 0.016 0.905 0.020 -0JC N4 H12 SING 1.036 0.016 0.905 0.020 -0JC N1 H1 SING 1.036 0.016 0.905 0.020 -0JC N1 H14 SING 1.036 0.016 0.905 0.020 -0JC N2 H2 SING 1.036 0.016 0.905 0.020 -0JC N2 H16 SING 1.036 0.016 0.905 0.020 +0JC PT1 N2 SINGLE n 2.05 0.06 2.05 0.06 +0JC PT1 N1 SINGLE n 2.05 0.06 2.05 0.06 +0JC PT1 I2 SINGLE n 2.65 0.07 2.65 0.07 +0JC PT1 I1 SINGLE n 2.65 0.07 2.65 0.07 +0JC I2 PT2 SINGLE n 2.65 0.07 2.65 0.07 +0JC PT2 N3 SINGLE n 2.05 0.06 2.05 0.06 +0JC PT2 N4 SINGLE n 2.05 0.06 2.05 0.06 +0JC I1 PT2 SINGLE n 2.65 0.07 2.65 0.07 +0JC N1 C1 SINGLE n 1.467 0.0200 1.467 0.0200 +0JC N2 C2 SINGLE n 1.467 0.0200 1.467 0.0200 +0JC C1 C2 SINGLE n 1.510 0.0135 1.510 0.0135 +0JC N3 C8 SINGLE n 1.467 0.0200 1.467 0.0200 +0JC C8 C9 SINGLE n 1.510 0.0135 1.510 0.0135 +0JC N4 C9 SINGLE n 1.467 0.0200 1.467 0.0200 +0JC N1 H1 SINGLE n 1.018 0.0520 0.881 0.0200 +0JC N1 H14 SINGLE n 1.018 0.0520 0.881 0.0200 +0JC N2 H2 SINGLE n 1.018 0.0520 0.881 0.0200 +0JC N2 H16 SINGLE n 1.018 0.0520 0.881 0.0200 +0JC C1 H3 SINGLE n 1.092 0.0100 0.983 0.0200 +0JC C1 H4 SINGLE n 1.092 0.0100 0.983 0.0200 +0JC C2 H5 SINGLE n 1.092 0.0100 0.983 0.0200 +0JC C2 H6 SINGLE n 1.092 0.0100 0.983 0.0200 +0JC N3 H9 SINGLE n 1.018 0.0520 0.881 0.0200 +0JC N3 H10 SINGLE n 1.018 0.0520 0.881 0.0200 +0JC N4 H11 SINGLE n 1.018 0.0520 0.881 0.0200 +0JC N4 H12 SINGLE n 1.018 0.0520 0.881 0.0200 +0JC C8 H51 SINGLE n 1.092 0.0100 0.983 0.0200 +0JC C8 H7 SINGLE n 1.092 0.0100 0.983 0.0200 +0JC C9 H61 SINGLE n 1.092 0.0100 0.983 0.0200 +0JC C9 H8 SINGLE n 1.092 0.0100 0.983 0.0200 loop_ _chem_comp_angle.comp_id @@ -95,80 +128,68 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0JC N2 PT1 N1 90.000 3.00 -0JC N2 PT1 N1 180.000 3.00 -0JC N2 PT1 I2 90.000 3.00 -0JC N2 PT1 I2 180.000 3.00 -0JC N2 PT1 I1 90.000 3.00 -0JC N2 PT1 I1 180.000 3.00 -0JC N1 PT1 I2 90.000 3.00 -0JC N1 PT1 I2 180.000 3.00 -0JC N1 PT1 I1 90.000 3.00 -0JC N1 PT1 I1 180.000 3.00 -0JC I2 PT1 I1 90.000 3.00 -0JC I2 PT1 I1 180.000 3.00 -0JC PT1 N1 C1 110.753 3.00 -0JC PT1 N1 H1 109.055 2.61 -0JC PT1 N1 H14 109.055 2.61 -0JC C1 N1 H1 109.885 2.45 -0JC C1 N1 H14 109.885 2.45 -0JC H1 N1 H14 108.205 3.00 -0JC PT1 N2 C2 110.753 3.00 -0JC PT1 N2 H2 109.055 2.61 -0JC PT1 N2 H16 109.055 2.61 -0JC C2 N2 H2 109.885 2.45 -0JC C2 N2 H16 109.885 2.45 -0JC H2 N2 H16 108.205 3.00 -0JC N1 C1 H3 109.801 0.52 -0JC N1 C1 H4 109.801 0.52 -0JC N1 C1 C2 109.274 1.32 -0JC H3 C1 H4 108.774 1.78 -0JC H3 C1 C2 109.967 1.06 -0JC H4 C1 C2 109.967 1.06 -0JC N2 C2 C1 109.274 1.32 -0JC N2 C2 H5 109.801 0.52 -0JC N2 C2 H6 109.801 0.52 -0JC C1 C2 H5 109.967 1.06 -0JC C1 C2 H6 109.967 1.06 -0JC H5 C2 H6 108.774 1.78 -0JC PT1 I1 PT2 90.000 3.00 -0JC PT1 I2 PT2 90.000 3.00 -0JC I2 PT2 N3 90.000 3.00 -0JC I2 PT2 N3 180.000 3.00 -0JC I2 PT2 N4 90.000 3.00 -0JC I2 PT2 N4 180.000 3.00 -0JC I2 PT2 I1 90.000 3.00 -0JC I2 PT2 I1 180.000 3.00 -0JC N3 PT2 N4 90.000 3.00 -0JC N3 PT2 N4 180.000 3.00 -0JC N3 PT2 I1 90.000 3.00 -0JC N3 PT2 I1 180.000 3.00 -0JC N4 PT2 I1 90.000 3.00 -0JC N4 PT2 I1 180.000 3.00 -0JC PT2 N3 C8 110.753 3.00 -0JC PT2 N3 H9 109.055 2.61 -0JC PT2 N3 H10 109.055 2.61 -0JC C8 N3 H9 109.885 2.45 -0JC C8 N3 H10 109.885 2.45 -0JC H9 N3 H10 108.205 3.00 -0JC PT2 N4 C9 110.753 3.00 -0JC PT2 N4 H11 109.055 2.61 -0JC PT2 N4 H12 109.055 2.61 -0JC C9 N4 H11 109.885 2.45 -0JC C9 N4 H12 109.885 2.45 -0JC H11 N4 H12 108.205 3.00 -0JC N3 C8 C9 109.274 1.32 -0JC N3 C8 H51 109.801 0.52 -0JC N3 C8 H7 109.801 0.52 -0JC C9 C8 H51 109.967 1.06 -0JC C9 C8 H7 109.967 1.06 -0JC H51 C8 H7 108.774 1.78 -0JC C8 C9 N4 109.274 1.32 -0JC C8 C9 H61 109.967 1.06 -0JC C8 C9 H8 109.967 1.06 -0JC N4 C9 H61 109.801 0.52 -0JC N4 C9 H8 109.801 0.52 -0JC H61 C9 H8 108.774 1.78 +0JC PT1 N2 C2 109.47 5.0 +0JC PT1 N2 H2 109.47 5.0 +0JC PT1 N2 H16 109.47 5.0 +0JC PT1 N1 C1 109.47 5.0 +0JC PT1 N1 H1 109.47 5.0 +0JC PT1 N1 H14 109.47 5.0 +0JC PT1 I2 PT2 109.47 5.0 +0JC PT1 I1 PT2 109.47 5.0 +0JC PT2 N3 C8 109.47 5.0 +0JC PT2 N3 H9 109.47 5.0 +0JC PT2 N3 H10 109.47 5.0 +0JC PT2 N4 C9 109.47 5.0 +0JC PT2 N4 H11 109.47 5.0 +0JC PT2 N4 H12 109.47 5.0 +0JC C1 N1 H1 110.354 3.00 +0JC C1 N1 H14 110.354 3.00 +0JC H1 N1 H14 108.079 3.00 +0JC C2 N2 H2 110.354 3.00 +0JC C2 N2 H16 110.354 3.00 +0JC H2 N2 H16 108.079 3.00 +0JC N1 C1 C2 113.797 3.00 +0JC N1 C1 H3 109.017 2.84 +0JC N1 C1 H4 109.017 2.84 +0JC C2 C1 H3 108.812 2.83 +0JC C2 C1 H4 108.812 2.83 +0JC H3 C1 H4 107.773 2.83 +0JC N2 C2 C1 113.797 3.00 +0JC N2 C2 H5 109.017 2.84 +0JC N2 C2 H6 109.017 2.84 +0JC C1 C2 H5 108.812 2.83 +0JC C1 C2 H6 108.812 2.83 +0JC H5 C2 H6 107.773 2.83 +0JC C8 N3 H9 110.354 3.00 +0JC C8 N3 H10 110.354 3.00 +0JC H9 N3 H10 108.079 3.00 +0JC C9 N4 H11 110.354 3.00 +0JC C9 N4 H12 110.354 3.00 +0JC H11 N4 H12 108.079 3.00 +0JC N3 C8 C9 113.797 3.00 +0JC N3 C8 H51 109.017 2.84 +0JC N3 C8 H7 109.017 2.84 +0JC C9 C8 H51 108.812 2.83 +0JC C9 C8 H7 108.812 2.83 +0JC H51 C8 H7 107.773 2.83 +0JC C8 C9 N4 113.797 3.00 +0JC C8 C9 H61 108.812 2.83 +0JC C8 C9 H8 108.812 2.83 +0JC N4 C9 H61 109.017 2.84 +0JC N4 C9 H8 109.017 2.84 +0JC H61 C9 H8 107.773 2.83 +0JC N2 PT1 N1 65.86 5.0 +0JC N2 PT1 I2 142.8 5.0 +0JC N2 PT1 I1 130.26 5.0 +0JC N1 PT1 I2 130.26 5.0 +0JC N1 PT1 I1 136.32 5.0 +0JC I2 PT1 I1 65.86 5.0 +0JC I2 PT2 N3 142.8 5.0 +0JC I2 PT2 N4 130.26 5.0 +0JC I2 PT2 I1 65.86 5.0 +0JC N3 PT2 N4 65.86 5.0 +0JC N3 PT2 I1 130.26 5.0 +0JC N4 PT2 I1 136.32 5.0 loop_ _chem_comp_tor.comp_id @@ -180,61 +201,20 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0JC sp3_sp3_1 C1 C2 N2 PT1 -60.000 10.00 3 -0JC sp3_sp3_2 C1 C2 N2 H2 60.000 10.00 3 -0JC sp3_sp3_3 C1 C2 N2 H16 180.000 10.00 3 -0JC sp3_sp3_4 H5 C2 N2 PT1 180.000 10.00 3 -0JC sp3_sp3_5 H5 C2 N2 H2 -60.000 10.00 3 -0JC sp3_sp3_6 H5 C2 N2 H16 60.000 10.00 3 -0JC sp3_sp3_7 H6 C2 N2 PT1 60.000 10.00 3 -0JC sp3_sp3_8 H6 C2 N2 H2 180.000 10.00 3 -0JC sp3_sp3_9 H6 C2 N2 H16 -60.000 10.00 3 -0JC sp3_sp3_10 N1 C1 C2 N2 60.000 10.00 3 -0JC sp3_sp3_11 N1 C1 C2 H5 180.000 10.00 3 -0JC sp3_sp3_12 N1 C1 C2 H6 -60.000 10.00 3 -0JC sp3_sp3_13 H3 C1 C2 N2 -60.000 10.00 3 -0JC sp3_sp3_14 H3 C1 C2 H5 60.000 10.00 3 -0JC sp3_sp3_15 H3 C1 C2 H6 180.000 10.00 3 -0JC sp3_sp3_16 H4 C1 C2 N2 180.000 10.00 3 -0JC sp3_sp3_17 H4 C1 C2 H5 -60.000 10.00 3 -0JC sp3_sp3_18 H4 C1 C2 H6 60.000 10.00 3 -0JC sp3_sp3_19 C2 C1 N1 PT1 -60.000 10.00 3 -0JC sp3_sp3_20 C2 C1 N1 H1 60.000 10.00 3 -0JC sp3_sp3_21 C2 C1 N1 H14 180.000 10.00 3 -0JC sp3_sp3_22 H3 C1 N1 PT1 180.000 10.00 3 -0JC sp3_sp3_23 H3 C1 N1 H1 -60.000 10.00 3 -0JC sp3_sp3_24 H3 C1 N1 H14 60.000 10.00 3 -0JC sp3_sp3_25 H4 C1 N1 PT1 60.000 10.00 3 -0JC sp3_sp3_26 H4 C1 N1 H1 180.000 10.00 3 -0JC sp3_sp3_27 H4 C1 N1 H14 -60.000 10.00 3 -0JC sp3_sp3_28 C9 C8 N3 PT2 -60.000 10.00 3 -0JC sp3_sp3_29 C9 C8 N3 H9 60.000 10.00 3 -0JC sp3_sp3_30 C9 C8 N3 H10 180.000 10.00 3 -0JC sp3_sp3_31 H51 C8 N3 PT2 180.000 10.00 3 -0JC sp3_sp3_32 H51 C8 N3 H9 -60.000 10.00 3 -0JC sp3_sp3_33 H51 C8 N3 H10 60.000 10.00 3 -0JC sp3_sp3_34 H7 C8 N3 PT2 60.000 10.00 3 -0JC sp3_sp3_35 H7 C8 N3 H9 180.000 10.00 3 -0JC sp3_sp3_36 H7 C8 N3 H10 -60.000 10.00 3 -0JC sp3_sp3_37 N3 C8 C9 N4 60.000 10.00 3 -0JC sp3_sp3_38 N3 C8 C9 H61 180.000 10.00 3 -0JC sp3_sp3_39 N3 C8 C9 H8 -60.000 10.00 3 -0JC sp3_sp3_40 H51 C8 C9 N4 -60.000 10.00 3 -0JC sp3_sp3_41 H51 C8 C9 H61 60.000 10.00 3 -0JC sp3_sp3_42 H51 C8 C9 H8 180.000 10.00 3 -0JC sp3_sp3_43 H7 C8 C9 N4 180.000 10.00 3 -0JC sp3_sp3_44 H7 C8 C9 H61 -60.000 10.00 3 -0JC sp3_sp3_45 H7 C8 C9 H8 60.000 10.00 3 -0JC sp3_sp3_46 C8 C9 N4 PT2 -60.000 10.00 3 -0JC sp3_sp3_47 C8 C9 N4 H11 60.000 10.00 3 -0JC sp3_sp3_48 C8 C9 N4 H12 180.000 10.00 3 -0JC sp3_sp3_49 H61 C9 N4 PT2 180.000 10.00 3 -0JC sp3_sp3_50 H61 C9 N4 H11 -60.000 10.00 3 -0JC sp3_sp3_51 H61 C9 N4 H12 60.000 10.00 3 -0JC sp3_sp3_52 H8 C9 N4 PT2 60.000 10.00 3 -0JC sp3_sp3_53 H8 C9 N4 H11 180.000 10.00 3 -0JC sp3_sp3_54 H8 C9 N4 H12 -60.000 10.00 3 -0JC other_tor_1 PT2 I2 PT1 N2 180.000 10.00 1 -0JC other_tor_2 PT1 I2 PT2 N3 180.000 10.00 1 -0JC other_tor_3 PT1 I1 PT2 I2 180.000 10.00 1 -0JC other_tor_4 PT2 I1 PT1 N2 180.000 10.00 1 +0JC sp3_sp3_1 C2 C1 N1 H1 180.000 10.0 3 +0JC sp3_sp3_2 C1 C2 N2 H2 180.000 10.0 3 +0JC sp3_sp3_3 N1 C1 C2 N2 180.000 10.0 3 +0JC sp3_sp3_4 C9 C8 N3 H9 180.000 10.0 3 +0JC sp3_sp3_5 C8 C9 N4 H11 180.000 10.0 3 +0JC sp3_sp3_6 N3 C8 C9 N4 180.000 10.0 3 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0JC acedrg 311 'dictionary generator' +0JC 'acedrg_database' 12 'data source' +0JC rdkit 2019.09.1 'Chemoinformatics tool' +0JC servalcat 0.4.93 'optimization tool' +0JC metalCoord 0.1.63 'metal coordination analysis' diff --git a/0/0K8.cif b/0/0K8.cif new file mode 100644 index 000000000..4c771cd6c --- /dev/null +++ b/0/0K8.cif @@ -0,0 +1,860 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +0K8 0K8 "Ruthenium bis-(phenanthroline) 12,17-dihydro-naphthodipyridophenazine-12,17-dione" NON-POLYMER 88 60 . + +data_comp_0K8 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +0K8 RU1 RU1 RU RU 0.00 1.631 9.748 37.053 +0K8 C10 C10 C CR66 0 -4.956 15.438 41.937 +0K8 C11 C11 C CR16 0 -4.815 16.302 40.823 +0K8 C12 C12 C CR16 0 -3.985 16.010 39.793 +0K8 C13 C13 C CR66 0 -4.211 14.237 41.991 +0K8 C14 C14 C CR66 0 -3.330 13.920 40.912 +0K8 C15 C15 C CR66 0 -3.221 14.817 39.805 +0K8 C17 C17 C CR66 0 -1.696 13.422 38.803 +0K8 C16 C16 C CR66 0 -1.805 12.527 39.907 +0K8 N7 N7 N NRD6 1 3.276 10.571 37.946 +0K8 N6 N6 N NRD6 1 0.072 8.832 36.099 +0K8 N1 N1 N NRD6 0 -2.615 12.800 40.927 +0K8 N3 N3 N NRD6 1 0.602 9.866 38.803 +0K8 C18 C18 C CR66 0 -1.017 11.295 39.921 +0K8 C19 C19 C CR16 0 -1.085 10.383 40.981 +0K8 C20 C20 C CR16 0 -0.322 9.246 40.937 +0K8 C21 C21 C CR16 0 0.506 9.031 39.827 +0K8 C22 C22 C CR66 0 -0.150 10.990 38.841 +0K8 C23 C23 C CR66 0 -0.042 11.908 37.710 +0K8 C24 C24 C CR66 0 -0.800 13.103 37.691 +0K8 C25 C25 C CR16 0 0.901 12.394 35.680 +0K8 C26 C26 C CR16 0 0.191 13.597 35.574 +0K8 C27 C27 C CR16 0 -0.662 13.950 36.585 +0K8 C28 C28 C CR16 0 3.702 10.078 34.770 +0K8 C29 C29 C CR16 0 4.118 9.949 33.437 +0K8 C30 C30 C CR16 0 3.271 9.379 32.541 +0K8 C31 C31 C CR66 0 1.672 9.104 34.317 +0K8 C32 C32 C CR66 0 2.007 8.934 32.957 +0K8 C33 C33 C CR16 0 1.065 8.326 32.068 +0K8 C34 C34 C CR16 0 -0.135 7.912 32.503 +0K8 C35 C35 C CR66 0 -0.520 8.064 33.873 +0K8 C36 C36 C CR16 0 -1.765 7.645 34.366 +0K8 C37 C37 C CR16 0 -2.066 7.818 35.678 +0K8 C38 C38 C CR16 0 -1.116 8.418 36.515 +0K8 C39 C39 C CR66 0 0.377 8.658 34.786 +0K8 C40 C40 C CR16 0 3.655 11.824 38.148 +0K8 C41 C41 C CR16 0 4.852 12.181 38.785 +0K8 C42 C42 C CR16 0 5.677 11.196 39.222 +0K8 C43 C43 C CR66 0 5.324 9.851 39.034 +0K8 C44 C44 C CR66 0 4.101 9.584 38.383 +0K8 C45 C45 C CR16 0 6.145 8.764 39.469 +0K8 C46 C46 C CR16 0 5.774 7.489 39.270 +0K8 C47 C47 C CR66 0 4.543 7.169 38.615 +0K8 C48 C48 C CR66 0 3.700 8.209 38.169 +0K8 C49 C49 C CR16 0 4.119 5.851 38.389 +0K8 C50 C50 C CR16 0 2.939 5.616 37.761 +0K8 C51 C51 C CR16 0 2.165 6.710 37.351 +0K8 C52 C52 C CR6 0 -4.385 13.354 43.181 +0K8 C53 C53 C CR66 0 -5.406 13.679 44.222 +0K8 C54 C54 C CR66 0 -6.130 14.873 44.145 +0K8 C55 C55 C CR16 0 -5.655 12.795 45.276 +0K8 C56 C56 C CR16 0 -6.602 13.096 46.234 +0K8 C57 C57 C CR16 0 -7.318 14.280 46.156 +0K8 C58 C58 C CR16 0 -7.087 15.162 45.121 +0K8 C9 C9 C CR6 0 -5.891 15.828 43.030 +0K8 N2 N2 N NRD6 0 -2.398 14.549 38.763 +0K8 N4 N4 N NRD6 1 0.798 11.562 36.706 +0K8 N5 N5 N NRD6 1 2.521 9.674 35.213 +0K8 N8 N8 N NRD6 1 2.519 7.973 37.540 +0K8 O59 O59 O O 0 -3.729 12.319 43.340 +0K8 O60 O60 O O 0 -6.481 16.902 42.997 +0K8 H62 H62 H H 0 -5.314 17.101 40.789 +0K8 H63 H63 H H 0 -3.916 16.604 39.068 +0K8 H64 H64 H H 0 -1.647 10.544 41.720 +0K8 H65 H65 H H 0 -0.351 8.619 41.638 +0K8 H66 H66 H H 0 1.026 8.247 39.807 +0K8 H67 H67 H H 0 1.484 12.161 34.980 +0K8 H68 H68 H H 0 0.300 14.150 34.821 +0K8 H69 H69 H H 0 -1.148 14.755 36.531 +0K8 H70 H70 H H 0 4.294 10.473 35.385 +0K8 H71 H71 H H 0 4.968 10.251 33.170 +0K8 H72 H72 H H 0 3.529 9.283 31.642 +0K8 H73 H73 H H 0 1.295 8.215 31.161 +0K8 H74 H74 H H 0 -0.738 7.515 31.898 +0K8 H75 H75 H H 0 -2.388 7.244 33.786 +0K8 H76 H76 H H 0 -2.898 7.541 36.021 +0K8 H77 H77 H H 0 -1.332 8.535 37.423 +0K8 H78 H78 H H 0 3.088 12.513 37.848 +0K8 H79 H79 H H 0 5.077 13.087 38.906 +0K8 H80 H80 H H 0 6.485 11.413 39.652 +0K8 H81 H81 H H 0 6.961 8.949 39.902 +0K8 H82 H82 H H 0 6.332 6.791 39.566 +0K8 H83 H83 H H 0 4.655 5.131 38.673 +0K8 H84 H84 H H 0 2.644 4.736 37.603 +0K8 H85 H85 H H 0 1.347 6.540 36.916 +0K8 H86 H86 H H 0 -5.176 11.990 45.340 +0K8 H87 H87 H H 0 -6.761 12.496 46.942 +0K8 H88 H88 H H 0 -7.964 14.483 46.811 +0K8 H89 H89 H H 0 -7.578 15.962 45.077 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0K8 C10 C[6,6a](C[6,6a]C[6a,6a]C[6])(C[6]C[6,6a]O)(C[6a]C[6a]H){1|H<1>,1|N<2>,1|O<1>,3|C<3>} +0K8 C11 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a,6a]H)(H){1|N<2>,1|O<1>,3|C<3>} +0K8 C12 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6,6a]H)(H){1|N<2>,3|C<3>} +0K8 C13 C[6,6a](C[6a,6a]C[6a,6a]N[6a])(C[6,6a]C[6a]C[6])(C[6]C[6,6a]O){1|H<1>,1|N<2>,1|O<1>,4|C<3>} +0K8 C14 C[6a,6a](C[6,6a]C[6,6a]C[6])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|O<1>,5|C<3>} +0K8 C15 C[6a,6a](C[6a,6a]C[6,6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>} +0K8 C17 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +0K8 C16 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +0K8 N7 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +0K8 N6 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +0K8 N1 N[6a](C[6a,6a]C[6a,6a]C[6,6a])(C[6a,6a]C[6a,6a]2){1|N<2>,6|C<3>} +0K8 N3 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +0K8 C18 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +0K8 C19 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +0K8 C20 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +0K8 C21 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +0K8 C22 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +0K8 C23 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +0K8 C24 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +0K8 C25 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +0K8 C26 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +0K8 C27 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +0K8 C28 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +0K8 C29 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +0K8 C30 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +0K8 C31 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +0K8 C32 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +0K8 C33 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +0K8 C34 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +0K8 C35 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +0K8 C36 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +0K8 C37 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +0K8 C38 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +0K8 C39 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +0K8 C40 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +0K8 C41 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +0K8 C42 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +0K8 C43 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +0K8 C44 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +0K8 C45 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +0K8 C46 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +0K8 C47 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +0K8 C48 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +0K8 C49 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +0K8 C50 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +0K8 C51 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +0K8 C52 C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6,6a]C[6,6a]C[6a])(O){1|H<1>,1|N<2>,5|C<3>} +0K8 C53 C[6,6a](C[6,6a]C[6a]C[6])(C[6]C[6,6a]O)(C[6a]C[6a]H){1|O<1>,2|H<1>,3|C<3>} +0K8 C54 C[6,6a](C[6,6a]C[6a]C[6])(C[6]C[6,6a]O)(C[6a]C[6a]H){1|O<1>,2|H<1>,3|C<3>} +0K8 C55 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(H){1|H<1>,1|O<1>,3|C<3>} +0K8 C56 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +0K8 C57 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +0K8 C58 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(H){1|H<1>,1|O<1>,3|C<3>} +0K8 C9 C[6](C[6,6a]C[6,6a]C[6a])2(O){2|H<1>,5|C<3>} +0K8 N2 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +0K8 N4 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +0K8 N5 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +0K8 N8 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +0K8 O59 O(C[6]C[6,6a]2) +0K8 O60 O(C[6]C[6,6a]2) +0K8 H62 H(C[6a]C[6,6a]C[6a]) +0K8 H63 H(C[6a]C[6a,6a]C[6a]) +0K8 H64 H(C[6a]C[6a,6a]C[6a]) +0K8 H65 H(C[6a]C[6a]2) +0K8 H66 H(C[6a]C[6a]N[6a]) +0K8 H67 H(C[6a]C[6a]N[6a]) +0K8 H68 H(C[6a]C[6a]2) +0K8 H69 H(C[6a]C[6a,6a]C[6a]) +0K8 H70 H(C[6a]C[6a]N[6a]) +0K8 H71 H(C[6a]C[6a]2) +0K8 H72 H(C[6a]C[6a,6a]C[6a]) +0K8 H73 H(C[6a]C[6a,6a]C[6a]) +0K8 H74 H(C[6a]C[6a,6a]C[6a]) +0K8 H75 H(C[6a]C[6a,6a]C[6a]) +0K8 H76 H(C[6a]C[6a]2) +0K8 H77 H(C[6a]C[6a]N[6a]) +0K8 H78 H(C[6a]C[6a]N[6a]) +0K8 H79 H(C[6a]C[6a]2) +0K8 H80 H(C[6a]C[6a,6a]C[6a]) +0K8 H81 H(C[6a]C[6a,6a]C[6a]) +0K8 H82 H(C[6a]C[6a,6a]C[6a]) +0K8 H83 H(C[6a]C[6a,6a]C[6a]) +0K8 H84 H(C[6a]C[6a]2) +0K8 H85 H(C[6a]C[6a]N[6a]) +0K8 H86 H(C[6a]C[6,6a]C[6a]) +0K8 H87 H(C[6a]C[6a]2) +0K8 H88 H(C[6a]C[6a]2) +0K8 H89 H(C[6a]C[6,6a]C[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +0K8 N5 RU1 SINGLE n 2.07 0.06 2.07 0.06 +0K8 N6 RU1 SINGLE n 2.07 0.06 2.07 0.06 +0K8 N4 RU1 SINGLE n 2.07 0.06 2.07 0.06 +0K8 RU1 N8 SINGLE n 2.07 0.06 2.07 0.06 +0K8 RU1 N7 SINGLE n 2.07 0.06 2.07 0.06 +0K8 RU1 N3 SINGLE n 2.07 0.06 2.07 0.06 +0K8 C33 C34 DOUBLE y 1.341 0.0158 1.341 0.0158 +0K8 C32 C33 SINGLE y 1.430 0.0157 1.430 0.0157 +0K8 C30 C32 SINGLE y 1.402 0.0145 1.402 0.0145 +0K8 C29 C30 DOUBLE y 1.357 0.0130 1.357 0.0130 +0K8 C34 C35 SINGLE y 1.430 0.0157 1.430 0.0157 +0K8 C31 C32 DOUBLE y 1.411 0.0106 1.411 0.0106 +0K8 C28 C29 SINGLE y 1.402 0.0103 1.402 0.0103 +0K8 C35 C36 DOUBLE y 1.402 0.0145 1.402 0.0145 +0K8 C35 C39 SINGLE y 1.411 0.0106 1.411 0.0106 +0K8 C31 C39 SINGLE y 1.445 0.0118 1.445 0.0118 +0K8 C31 N5 SINGLE y 1.358 0.0123 1.358 0.0123 +0K8 C36 C37 SINGLE y 1.357 0.0130 1.357 0.0130 +0K8 C28 N5 DOUBLE y 1.325 0.0104 1.325 0.0104 +0K8 N6 C39 DOUBLE y 1.358 0.0123 1.358 0.0123 +0K8 C25 C26 SINGLE y 1.402 0.0103 1.402 0.0103 +0K8 C26 C27 DOUBLE y 1.369 0.0100 1.369 0.0100 +0K8 C25 N4 DOUBLE y 1.325 0.0104 1.325 0.0104 +0K8 C37 C38 DOUBLE y 1.402 0.0103 1.402 0.0103 +0K8 N6 C38 SINGLE y 1.325 0.0104 1.325 0.0104 +0K8 C24 C27 SINGLE y 1.398 0.0100 1.398 0.0100 +0K8 C23 N4 SINGLE y 1.352 0.0100 1.352 0.0100 +0K8 C51 N8 DOUBLE y 1.325 0.0104 1.325 0.0104 +0K8 C50 C51 SINGLE y 1.402 0.0103 1.402 0.0103 +0K8 C48 N8 SINGLE y 1.358 0.0123 1.358 0.0123 +0K8 C23 C24 SINGLE y 1.416 0.0200 1.416 0.0200 +0K8 C17 C24 DOUBLE y 1.460 0.0100 1.460 0.0100 +0K8 C22 C23 DOUBLE y 1.452 0.0200 1.452 0.0200 +0K8 C49 C50 DOUBLE y 1.357 0.0130 1.357 0.0130 +0K8 N7 C40 DOUBLE y 1.325 0.0104 1.325 0.0104 +0K8 N7 C44 SINGLE y 1.358 0.0123 1.358 0.0123 +0K8 C40 C41 SINGLE y 1.402 0.0103 1.402 0.0103 +0K8 C44 C48 DOUBLE y 1.445 0.0118 1.445 0.0118 +0K8 C47 C48 SINGLE y 1.411 0.0106 1.411 0.0106 +0K8 C43 C44 SINGLE y 1.411 0.0106 1.411 0.0106 +0K8 C47 C49 SINGLE y 1.402 0.0145 1.402 0.0145 +0K8 C46 C47 DOUBLE y 1.430 0.0157 1.430 0.0157 +0K8 C41 C42 DOUBLE y 1.357 0.0130 1.357 0.0130 +0K8 C17 N2 SINGLE y 1.329 0.0100 1.329 0.0100 +0K8 C15 N2 DOUBLE y 1.357 0.0117 1.357 0.0117 +0K8 N3 C22 SINGLE y 1.352 0.0100 1.352 0.0100 +0K8 N3 C21 DOUBLE y 1.325 0.0104 1.325 0.0104 +0K8 C17 C16 SINGLE y 1.425 0.0100 1.425 0.0100 +0K8 C18 C22 SINGLE y 1.416 0.0200 1.416 0.0200 +0K8 C42 C43 SINGLE y 1.402 0.0145 1.402 0.0145 +0K8 C43 C45 DOUBLE y 1.430 0.0157 1.430 0.0157 +0K8 C45 C46 SINGLE y 1.341 0.0158 1.341 0.0158 +0K8 C20 C21 SINGLE y 1.402 0.0103 1.402 0.0103 +0K8 C12 C15 SINGLE y 1.419 0.0101 1.419 0.0101 +0K8 C11 C12 DOUBLE y 1.356 0.0130 1.356 0.0130 +0K8 C14 C15 SINGLE y 1.430 0.0100 1.430 0.0100 +0K8 C16 C18 DOUBLE y 1.460 0.0100 1.460 0.0100 +0K8 C18 C19 SINGLE y 1.398 0.0100 1.398 0.0100 +0K8 C16 N1 SINGLE y 1.329 0.0100 1.329 0.0100 +0K8 C10 C11 SINGLE y 1.412 0.0100 1.412 0.0100 +0K8 C19 C20 DOUBLE y 1.369 0.0100 1.369 0.0100 +0K8 C14 N1 DOUBLE y 1.327 0.0106 1.327 0.0106 +0K8 C13 C14 SINGLE y 1.415 0.0171 1.415 0.0171 +0K8 C10 C13 DOUBLE y 1.405 0.0132 1.405 0.0132 +0K8 C10 C9 SINGLE n 1.484 0.0100 1.484 0.0100 +0K8 C13 C52 SINGLE n 1.484 0.0100 1.484 0.0100 +0K8 C9 O60 DOUBLE n 1.223 0.0100 1.223 0.0100 +0K8 C54 C9 SINGLE n 1.483 0.0100 1.483 0.0100 +0K8 C52 O59 DOUBLE n 1.233 0.0100 1.233 0.0100 +0K8 C52 C53 SINGLE n 1.486 0.0100 1.486 0.0100 +0K8 C53 C54 DOUBLE y 1.397 0.0100 1.397 0.0100 +0K8 C54 C58 SINGLE y 1.393 0.0100 1.393 0.0100 +0K8 C53 C55 SINGLE y 1.393 0.0100 1.393 0.0100 +0K8 C57 C58 DOUBLE y 1.381 0.0100 1.381 0.0100 +0K8 C55 C56 DOUBLE y 1.381 0.0100 1.381 0.0100 +0K8 C56 C57 SINGLE y 1.390 0.0153 1.390 0.0153 +0K8 C11 H62 SINGLE n 1.085 0.0150 0.943 0.0131 +0K8 C12 H63 SINGLE n 1.085 0.0150 0.940 0.0112 +0K8 C19 H64 SINGLE n 1.085 0.0150 0.943 0.0165 +0K8 C20 H65 SINGLE n 1.085 0.0150 0.941 0.0183 +0K8 C21 H66 SINGLE n 1.085 0.0150 0.942 0.0200 +0K8 C25 H67 SINGLE n 1.085 0.0150 0.942 0.0200 +0K8 C26 H68 SINGLE n 1.085 0.0150 0.941 0.0183 +0K8 C27 H69 SINGLE n 1.085 0.0150 0.943 0.0165 +0K8 C28 H70 SINGLE n 1.085 0.0150 0.942 0.0200 +0K8 C29 H71 SINGLE n 1.085 0.0150 0.941 0.0183 +0K8 C30 H72 SINGLE n 1.085 0.0150 0.941 0.0175 +0K8 C33 H73 SINGLE n 1.085 0.0150 0.942 0.0181 +0K8 C34 H74 SINGLE n 1.085 0.0150 0.942 0.0181 +0K8 C36 H75 SINGLE n 1.085 0.0150 0.941 0.0175 +0K8 C37 H76 SINGLE n 1.085 0.0150 0.941 0.0183 +0K8 C38 H77 SINGLE n 1.085 0.0150 0.942 0.0200 +0K8 C40 H78 SINGLE n 1.085 0.0150 0.942 0.0200 +0K8 C41 H79 SINGLE n 1.085 0.0150 0.941 0.0183 +0K8 C42 H80 SINGLE n 1.085 0.0150 0.941 0.0175 +0K8 C45 H81 SINGLE n 1.085 0.0150 0.942 0.0181 +0K8 C46 H82 SINGLE n 1.085 0.0150 0.942 0.0181 +0K8 C49 H83 SINGLE n 1.085 0.0150 0.941 0.0175 +0K8 C50 H84 SINGLE n 1.085 0.0150 0.941 0.0183 +0K8 C51 H85 SINGLE n 1.085 0.0150 0.942 0.0200 +0K8 C55 H86 SINGLE n 1.085 0.0150 0.940 0.0159 +0K8 C56 H87 SINGLE n 1.085 0.0150 0.942 0.0190 +0K8 C57 H88 SINGLE n 1.085 0.0150 0.942 0.0190 +0K8 C58 H89 SINGLE n 1.085 0.0150 0.940 0.0159 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +0K8 RU1 N5 C31 121.2295 5.0 +0K8 RU1 N5 C28 121.2295 5.0 +0K8 RU1 N6 C39 121.2295 5.0 +0K8 RU1 N6 C38 121.2295 5.0 +0K8 RU1 N4 C25 121.4075 5.0 +0K8 RU1 N4 C23 121.4075 5.0 +0K8 RU1 N8 C51 121.2295 5.0 +0K8 RU1 N8 C48 121.2295 5.0 +0K8 RU1 N7 C40 121.2295 5.0 +0K8 RU1 N7 C44 121.2295 5.0 +0K8 RU1 N3 C22 121.4075 5.0 +0K8 RU1 N3 C21 121.4075 5.0 +0K8 C11 C10 C13 119.704 1.50 +0K8 C11 C10 C9 118.622 1.50 +0K8 C13 C10 C9 121.674 1.50 +0K8 C12 C11 C10 120.949 1.50 +0K8 C12 C11 H62 119.491 1.50 +0K8 C10 C11 H62 119.560 1.50 +0K8 C15 C12 C11 120.095 1.50 +0K8 C15 C12 H63 120.086 1.50 +0K8 C11 C12 H63 119.819 1.50 +0K8 C14 C13 C10 119.706 1.50 +0K8 C14 C13 C52 122.324 1.50 +0K8 C10 C13 C52 117.970 1.50 +0K8 C15 C14 N1 120.793 3.00 +0K8 C15 C14 C13 119.823 2.38 +0K8 N1 C14 C13 119.384 1.50 +0K8 N2 C15 C12 119.373 1.50 +0K8 N2 C15 C14 120.904 2.04 +0K8 C12 C15 C14 119.722 2.66 +0K8 C24 C17 N2 118.941 1.50 +0K8 C24 C17 C16 119.623 1.50 +0K8 N2 C17 C16 121.436 1.50 +0K8 C17 C16 C18 119.623 1.50 +0K8 C17 C16 N1 120.930 1.50 +0K8 C18 C16 N1 119.447 1.50 +0K8 C40 N7 C44 117.541 1.50 +0K8 C39 N6 C38 117.541 1.50 +0K8 C16 N1 C14 118.239 1.50 +0K8 C22 N3 C21 117.185 1.50 +0K8 C22 C18 C16 120.424 1.50 +0K8 C22 C18 C19 118.239 1.50 +0K8 C16 C18 C19 121.337 1.50 +0K8 C18 C19 C20 119.240 1.50 +0K8 C18 C19 H64 120.369 1.50 +0K8 C20 C19 H64 120.391 1.50 +0K8 C21 C20 C19 118.678 1.50 +0K8 C21 C20 H65 120.472 1.50 +0K8 C19 C20 H65 120.851 1.50 +0K8 N3 C21 C20 124.071 1.50 +0K8 N3 C21 H66 117.760 1.50 +0K8 C20 C21 H66 118.169 1.50 +0K8 C23 C22 N3 117.460 1.50 +0K8 C23 C22 C18 119.954 1.50 +0K8 N3 C22 C18 122.586 1.50 +0K8 N4 C23 C24 122.586 1.50 +0K8 N4 C23 C22 117.460 1.50 +0K8 C24 C23 C22 119.954 1.50 +0K8 C27 C24 C23 118.239 1.50 +0K8 C27 C24 C17 121.337 1.50 +0K8 C23 C24 C17 120.424 1.50 +0K8 C26 C25 N4 124.071 1.50 +0K8 C26 C25 H67 118.169 1.50 +0K8 N4 C25 H67 117.760 1.50 +0K8 C25 C26 C27 118.678 1.50 +0K8 C25 C26 H68 120.472 1.50 +0K8 C27 C26 H68 120.850 1.50 +0K8 C26 C27 C24 119.240 1.50 +0K8 C26 C27 H69 120.391 1.50 +0K8 C24 C27 H69 120.369 1.50 +0K8 C29 C28 N5 124.025 1.50 +0K8 C29 C28 H70 118.192 1.50 +0K8 N5 C28 H70 117.783 1.50 +0K8 C30 C29 C28 118.847 1.50 +0K8 C30 C29 H71 120.684 1.50 +0K8 C28 C29 H71 120.469 1.50 +0K8 C32 C30 C29 119.906 1.50 +0K8 C32 C30 H72 119.879 1.50 +0K8 C29 C30 H72 120.215 1.50 +0K8 C32 C31 C39 119.168 1.50 +0K8 C32 C31 N5 122.294 1.50 +0K8 C39 C31 N5 118.538 1.50 +0K8 C33 C32 C30 122.948 1.50 +0K8 C33 C32 C31 119.665 1.50 +0K8 C30 C32 C31 117.387 1.50 +0K8 C34 C33 C32 121.167 1.50 +0K8 C34 C33 H73 119.635 1.50 +0K8 C32 C33 H73 119.198 1.50 +0K8 C33 C34 C35 121.167 1.50 +0K8 C33 C34 H74 119.635 1.50 +0K8 C35 C34 H74 119.198 1.50 +0K8 C34 C35 C36 122.948 1.50 +0K8 C34 C35 C39 119.665 1.50 +0K8 C36 C35 C39 117.387 1.50 +0K8 C35 C36 C37 119.906 1.50 +0K8 C35 C36 H75 119.879 1.50 +0K8 C37 C36 H75 120.215 1.50 +0K8 C36 C37 C38 118.847 1.50 +0K8 C36 C37 H76 120.684 1.50 +0K8 C38 C37 H76 120.469 1.50 +0K8 C37 C38 N6 124.025 1.50 +0K8 C37 C38 H77 118.192 1.50 +0K8 N6 C38 H77 117.783 1.50 +0K8 C35 C39 C31 119.168 1.50 +0K8 C35 C39 N6 122.294 1.50 +0K8 C31 C39 N6 118.538 1.50 +0K8 N7 C40 C41 124.025 1.50 +0K8 N7 C40 H78 117.783 1.50 +0K8 C41 C40 H78 118.192 1.50 +0K8 C40 C41 C42 118.847 1.50 +0K8 C40 C41 H79 120.469 1.50 +0K8 C42 C41 H79 120.684 1.50 +0K8 C41 C42 C43 119.906 1.50 +0K8 C41 C42 H80 120.215 1.50 +0K8 C43 C42 H80 119.879 1.50 +0K8 C44 C43 C42 117.382 1.50 +0K8 C44 C43 C45 119.665 1.50 +0K8 C42 C43 C45 122.953 1.50 +0K8 N7 C44 C48 118.538 1.50 +0K8 N7 C44 C43 122.294 1.50 +0K8 C48 C44 C43 119.168 1.50 +0K8 C43 C45 C46 121.167 1.50 +0K8 C43 C45 H81 119.198 1.50 +0K8 C46 C45 H81 119.635 1.50 +0K8 C47 C46 C45 121.167 1.50 +0K8 C47 C46 H82 119.198 1.50 +0K8 C45 C46 H82 119.635 1.50 +0K8 C48 C47 C49 117.382 1.50 +0K8 C48 C47 C46 119.665 1.50 +0K8 C49 C47 C46 122.953 1.50 +0K8 N8 C48 C44 118.538 1.50 +0K8 N8 C48 C47 122.294 1.50 +0K8 C44 C48 C47 119.168 1.50 +0K8 C50 C49 C47 119.906 1.50 +0K8 C50 C49 H83 120.215 1.50 +0K8 C47 C49 H83 119.879 1.50 +0K8 C51 C50 C49 118.847 1.50 +0K8 C51 C50 H84 120.469 1.50 +0K8 C49 C50 H84 120.684 1.50 +0K8 N8 C51 C50 124.025 1.50 +0K8 N8 C51 H85 117.783 1.50 +0K8 C50 C51 H85 118.192 1.50 +0K8 C13 C52 O59 122.759 1.50 +0K8 C13 C52 C53 119.711 1.50 +0K8 O59 C52 C53 117.530 3.00 +0K8 C52 C53 C54 120.662 1.50 +0K8 C52 C53 C55 119.702 1.50 +0K8 C54 C53 C55 119.635 1.50 +0K8 C9 C54 C53 121.114 1.50 +0K8 C9 C54 C58 119.251 1.50 +0K8 C53 C54 C58 119.635 1.50 +0K8 C53 C55 C56 120.192 1.50 +0K8 C53 C55 H86 119.903 1.50 +0K8 C56 C55 H86 119.905 1.50 +0K8 C55 C56 C57 120.182 1.50 +0K8 C55 C56 H87 119.883 1.50 +0K8 C57 C56 H87 119.924 1.50 +0K8 C58 C57 C56 120.182 1.50 +0K8 C58 C57 H88 119.883 1.50 +0K8 C56 C57 H88 119.924 1.50 +0K8 C54 C58 C57 120.192 1.50 +0K8 C54 C58 H89 119.903 1.50 +0K8 C57 C58 H89 119.905 1.50 +0K8 C10 C9 O60 120.630 1.50 +0K8 C10 C9 C54 118.869 1.50 +0K8 O60 C9 C54 120.501 1.50 +0K8 C17 N2 C15 117.697 1.50 +0K8 C25 N4 C23 117.185 1.50 +0K8 C31 N5 C28 117.541 1.50 +0K8 C51 N8 C48 117.541 1.50 +0K8 N6 RU1 N5 90.0 2.69 +0K8 N6 RU1 N3 90.0 2.69 +0K8 N6 RU1 N8 90.0 2.69 +0K8 N6 RU1 N7 180.0 3.12 +0K8 N6 RU1 N4 90.0 2.69 +0K8 N5 RU1 N3 180.0 3.12 +0K8 N5 RU1 N8 90.0 2.69 +0K8 N5 RU1 N7 90.0 2.69 +0K8 N5 RU1 N4 90.0 2.69 +0K8 N3 RU1 N8 90.0 2.69 +0K8 N3 RU1 N7 90.0 2.69 +0K8 N3 RU1 N4 90.0 2.69 +0K8 N8 RU1 N7 90.0 2.69 +0K8 N8 RU1 N4 180.0 3.12 +0K8 N7 RU1 N4 90.0 2.69 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +0K8 const_0 C13 C10 C11 C12 0.000 0.0 1 +0K8 const_1 C11 C10 C13 C14 0.000 0.0 1 +0K8 sp2_sp2_1 C11 C10 C9 O60 0.000 5.0 1 +0K8 const_2 C20 C21 N3 C22 0.000 0.0 1 +0K8 const_3 C23 C22 N3 C21 180.000 0.0 1 +0K8 const_4 C22 C18 C19 C20 0.000 0.0 1 +0K8 const_5 C16 C18 C22 C23 0.000 0.0 1 +0K8 const_6 C18 C19 C20 C21 0.000 0.0 1 +0K8 const_7 C19 C20 C21 N3 0.000 0.0 1 +0K8 const_8 N3 C22 C23 N4 0.000 0.0 1 +0K8 const_9 N4 C23 C24 C27 0.000 0.0 1 +0K8 const_10 C24 C23 N4 C25 0.000 0.0 1 +0K8 const_11 C23 C24 C27 C26 0.000 0.0 1 +0K8 const_12 N4 C25 C26 C27 0.000 0.0 1 +0K8 const_13 C26 C25 N4 C23 0.000 0.0 1 +0K8 const_14 C10 C11 C12 C15 0.000 0.0 1 +0K8 const_15 C25 C26 C27 C24 0.000 0.0 1 +0K8 const_16 N5 C28 C29 C30 0.000 0.0 1 +0K8 const_17 C29 C28 N5 C31 0.000 0.0 1 +0K8 const_18 C28 C29 C30 C32 0.000 0.0 1 +0K8 const_19 C29 C30 C32 C33 180.000 0.0 1 +0K8 const_20 C39 C31 C32 C33 0.000 0.0 1 +0K8 const_21 C32 C31 C39 C35 0.000 0.0 1 +0K8 const_22 C32 C31 N5 C28 0.000 0.0 1 +0K8 const_23 C30 C32 C33 C34 180.000 0.0 1 +0K8 const_24 C32 C33 C34 C35 0.000 0.0 1 +0K8 const_25 C33 C34 C35 C36 180.000 0.0 1 +0K8 const_26 C34 C35 C36 C37 180.000 0.0 1 +0K8 const_27 C34 C35 C39 C31 0.000 0.0 1 +0K8 const_28 C11 C12 C15 N2 180.000 0.0 1 +0K8 const_29 C35 C36 C37 C38 0.000 0.0 1 +0K8 const_30 C36 C37 C38 N6 0.000 0.0 1 +0K8 const_31 N7 C40 C41 C42 0.000 0.0 1 +0K8 const_32 C40 C41 C42 C43 0.000 0.0 1 +0K8 const_33 C41 C42 C43 C44 0.000 0.0 1 +0K8 const_34 C42 C43 C44 N7 0.000 0.0 1 +0K8 const_35 C44 C43 C45 C46 0.000 0.0 1 +0K8 const_36 N7 C44 C48 N8 0.000 0.0 1 +0K8 const_37 C43 C45 C46 C47 0.000 0.0 1 +0K8 const_38 C10 C13 C14 C15 0.000 0.0 1 +0K8 sp2_sp2_2 C14 C13 C52 O59 0.000 5.0 1 +0K8 const_39 C45 C46 C47 C48 0.000 0.0 1 +0K8 const_40 C49 C47 C48 N8 0.000 0.0 1 +0K8 const_41 C48 C47 C49 C50 0.000 0.0 1 +0K8 const_42 C44 C48 N8 C51 180.000 0.0 1 +0K8 const_43 C47 C49 C50 C51 0.000 0.0 1 +0K8 const_44 C49 C50 C51 N8 0.000 0.0 1 +0K8 const_45 C50 C51 N8 C48 0.000 0.0 1 +0K8 sp2_sp2_3 O59 C52 C53 C54 180.000 5.0 1 +0K8 const_46 C52 C53 C54 C9 0.000 0.0 1 +0K8 const_47 C52 C53 C55 C56 180.000 0.0 1 +0K8 const_48 C9 C54 C58 C57 180.000 0.0 1 +0K8 sp2_sp2_4 C53 C54 C9 O60 180.000 5.0 1 +0K8 const_49 C53 C55 C56 C57 0.000 0.0 1 +0K8 const_50 C15 C14 N1 C16 0.000 0.0 1 +0K8 const_51 N1 C14 C15 N2 0.000 0.0 1 +0K8 const_52 C55 C56 C57 C58 0.000 0.0 1 +0K8 const_53 C56 C57 C58 C54 0.000 0.0 1 +0K8 const_54 C12 C15 N2 C17 180.000 0.0 1 +0K8 const_55 N2 C17 C24 C27 0.000 0.0 1 +0K8 const_56 C24 C17 N2 C15 180.000 0.0 1 +0K8 const_57 C18 C16 C17 C24 0.000 0.0 1 +0K8 const_58 C17 C16 N1 C14 0.000 0.0 1 +0K8 const_59 C17 C16 C18 C22 0.000 0.0 1 +0K8 const_60 C41 C40 N7 C44 0.000 0.0 1 +0K8 const_61 C48 C44 N7 C40 180.000 0.0 1 +0K8 const_62 C37 C38 N6 C39 0.000 0.0 1 +0K8 const_63 C35 C39 N6 C38 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +0K8 plan-15 RU1 0.060 +0K8 plan-15 N5 0.060 +0K8 plan-15 C31 0.060 +0K8 plan-15 C28 0.060 +0K8 plan-16 RU1 0.060 +0K8 plan-16 N6 0.060 +0K8 plan-16 C39 0.060 +0K8 plan-16 C38 0.060 +0K8 plan-17 RU1 0.060 +0K8 plan-17 N4 0.060 +0K8 plan-17 C25 0.060 +0K8 plan-17 C23 0.060 +0K8 plan-18 RU1 0.060 +0K8 plan-18 N8 0.060 +0K8 plan-18 C51 0.060 +0K8 plan-18 C48 0.060 +0K8 plan-19 RU1 0.060 +0K8 plan-19 N7 0.060 +0K8 plan-19 C40 0.060 +0K8 plan-19 C44 0.060 +0K8 plan-20 RU1 0.060 +0K8 plan-20 N3 0.060 +0K8 plan-20 C22 0.060 +0K8 plan-20 C21 0.060 +0K8 plan-1 C10 0.020 +0K8 plan-1 C11 0.020 +0K8 plan-1 C12 0.020 +0K8 plan-1 C13 0.020 +0K8 plan-1 C14 0.020 +0K8 plan-1 C15 0.020 +0K8 plan-1 C52 0.020 +0K8 plan-1 C9 0.020 +0K8 plan-1 H62 0.020 +0K8 plan-1 H63 0.020 +0K8 plan-1 N1 0.020 +0K8 plan-1 N2 0.020 +0K8 plan-2 C12 0.020 +0K8 plan-2 C13 0.020 +0K8 plan-2 C14 0.020 +0K8 plan-2 C15 0.020 +0K8 plan-2 C16 0.020 +0K8 plan-2 C17 0.020 +0K8 plan-2 C18 0.020 +0K8 plan-2 C24 0.020 +0K8 plan-2 N1 0.020 +0K8 plan-2 N2 0.020 +0K8 plan-3 C16 0.020 +0K8 plan-3 C18 0.020 +0K8 plan-3 C19 0.020 +0K8 plan-3 C20 0.020 +0K8 plan-3 C21 0.020 +0K8 plan-3 C22 0.020 +0K8 plan-3 C23 0.020 +0K8 plan-3 H64 0.020 +0K8 plan-3 H65 0.020 +0K8 plan-3 H66 0.020 +0K8 plan-3 N3 0.020 +0K8 plan-4 C16 0.020 +0K8 plan-4 C17 0.020 +0K8 plan-4 C18 0.020 +0K8 plan-4 C19 0.020 +0K8 plan-4 C22 0.020 +0K8 plan-4 C23 0.020 +0K8 plan-4 C24 0.020 +0K8 plan-4 C27 0.020 +0K8 plan-4 N1 0.020 +0K8 plan-4 N2 0.020 +0K8 plan-4 N3 0.020 +0K8 plan-4 N4 0.020 +0K8 plan-5 C17 0.020 +0K8 plan-5 C22 0.020 +0K8 plan-5 C23 0.020 +0K8 plan-5 C24 0.020 +0K8 plan-5 C25 0.020 +0K8 plan-5 C26 0.020 +0K8 plan-5 C27 0.020 +0K8 plan-5 H67 0.020 +0K8 plan-5 H68 0.020 +0K8 plan-5 H69 0.020 +0K8 plan-5 N4 0.020 +0K8 plan-6 C28 0.020 +0K8 plan-6 C29 0.020 +0K8 plan-6 C30 0.020 +0K8 plan-6 C31 0.020 +0K8 plan-6 C32 0.020 +0K8 plan-6 C33 0.020 +0K8 plan-6 C39 0.020 +0K8 plan-6 H70 0.020 +0K8 plan-6 H71 0.020 +0K8 plan-6 H72 0.020 +0K8 plan-6 N5 0.020 +0K8 plan-7 C30 0.020 +0K8 plan-7 C31 0.020 +0K8 plan-7 C32 0.020 +0K8 plan-7 C33 0.020 +0K8 plan-7 C34 0.020 +0K8 plan-7 C35 0.020 +0K8 plan-7 C36 0.020 +0K8 plan-7 C39 0.020 +0K8 plan-7 H73 0.020 +0K8 plan-7 H74 0.020 +0K8 plan-7 N5 0.020 +0K8 plan-7 N6 0.020 +0K8 plan-8 C31 0.020 +0K8 plan-8 C34 0.020 +0K8 plan-8 C35 0.020 +0K8 plan-8 C36 0.020 +0K8 plan-8 C37 0.020 +0K8 plan-8 C38 0.020 +0K8 plan-8 C39 0.020 +0K8 plan-8 H75 0.020 +0K8 plan-8 H76 0.020 +0K8 plan-8 H77 0.020 +0K8 plan-8 N6 0.020 +0K8 plan-9 C40 0.020 +0K8 plan-9 C41 0.020 +0K8 plan-9 C42 0.020 +0K8 plan-9 C43 0.020 +0K8 plan-9 C44 0.020 +0K8 plan-9 C45 0.020 +0K8 plan-9 C48 0.020 +0K8 plan-9 H78 0.020 +0K8 plan-9 H79 0.020 +0K8 plan-9 H80 0.020 +0K8 plan-9 N7 0.020 +0K8 plan-10 C42 0.020 +0K8 plan-10 C43 0.020 +0K8 plan-10 C44 0.020 +0K8 plan-10 C45 0.020 +0K8 plan-10 C46 0.020 +0K8 plan-10 C47 0.020 +0K8 plan-10 C48 0.020 +0K8 plan-10 C49 0.020 +0K8 plan-10 H81 0.020 +0K8 plan-10 H82 0.020 +0K8 plan-10 N7 0.020 +0K8 plan-10 N8 0.020 +0K8 plan-11 C44 0.020 +0K8 plan-11 C46 0.020 +0K8 plan-11 C47 0.020 +0K8 plan-11 C48 0.020 +0K8 plan-11 C49 0.020 +0K8 plan-11 C50 0.020 +0K8 plan-11 C51 0.020 +0K8 plan-11 H83 0.020 +0K8 plan-11 H84 0.020 +0K8 plan-11 H85 0.020 +0K8 plan-11 N8 0.020 +0K8 plan-12 C52 0.020 +0K8 plan-12 C53 0.020 +0K8 plan-12 C54 0.020 +0K8 plan-12 C55 0.020 +0K8 plan-12 C56 0.020 +0K8 plan-12 C57 0.020 +0K8 plan-12 C58 0.020 +0K8 plan-12 C9 0.020 +0K8 plan-12 H86 0.020 +0K8 plan-12 H87 0.020 +0K8 plan-12 H88 0.020 +0K8 plan-12 H89 0.020 +0K8 plan-13 C13 0.020 +0K8 plan-13 C52 0.020 +0K8 plan-13 C53 0.020 +0K8 plan-13 O59 0.020 +0K8 plan-14 C10 0.020 +0K8 plan-14 C54 0.020 +0K8 plan-14 C9 0.020 +0K8 plan-14 O60 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0K8 ring-1 C10 YES +0K8 ring-1 C11 YES +0K8 ring-1 C12 YES +0K8 ring-1 C13 YES +0K8 ring-1 C14 YES +0K8 ring-1 C15 YES +0K8 ring-2 C10 NO +0K8 ring-2 C13 NO +0K8 ring-2 C52 NO +0K8 ring-2 C53 NO +0K8 ring-2 C54 NO +0K8 ring-2 C9 NO +0K8 ring-3 C14 YES +0K8 ring-3 C15 YES +0K8 ring-3 C17 YES +0K8 ring-3 C16 YES +0K8 ring-3 N1 YES +0K8 ring-3 N2 YES +0K8 ring-4 N3 YES +0K8 ring-4 C18 YES +0K8 ring-4 C19 YES +0K8 ring-4 C20 YES +0K8 ring-4 C21 YES +0K8 ring-4 C22 YES +0K8 ring-5 C17 YES +0K8 ring-5 C16 YES +0K8 ring-5 C18 YES +0K8 ring-5 C22 YES +0K8 ring-5 C23 YES +0K8 ring-5 C24 YES +0K8 ring-6 C23 YES +0K8 ring-6 C24 YES +0K8 ring-6 C25 YES +0K8 ring-6 C26 YES +0K8 ring-6 C27 YES +0K8 ring-6 N4 YES +0K8 ring-7 C28 YES +0K8 ring-7 C29 YES +0K8 ring-7 C30 YES +0K8 ring-7 C31 YES +0K8 ring-7 C32 YES +0K8 ring-7 N5 YES +0K8 ring-8 C31 YES +0K8 ring-8 C32 YES +0K8 ring-8 C33 YES +0K8 ring-8 C34 YES +0K8 ring-8 C35 YES +0K8 ring-8 C39 YES +0K8 ring-9 N6 YES +0K8 ring-9 C35 YES +0K8 ring-9 C36 YES +0K8 ring-9 C37 YES +0K8 ring-9 C38 YES +0K8 ring-9 C39 YES +0K8 ring-10 N7 YES +0K8 ring-10 C40 YES +0K8 ring-10 C41 YES +0K8 ring-10 C42 YES +0K8 ring-10 C43 YES +0K8 ring-10 C44 YES +0K8 ring-11 C43 YES +0K8 ring-11 C44 YES +0K8 ring-11 C45 YES +0K8 ring-11 C46 YES +0K8 ring-11 C47 YES +0K8 ring-11 C48 YES +0K8 ring-12 C47 YES +0K8 ring-12 C48 YES +0K8 ring-12 C49 YES +0K8 ring-12 C50 YES +0K8 ring-12 C51 YES +0K8 ring-12 N8 YES +0K8 ring-13 C53 YES +0K8 ring-13 C54 YES +0K8 ring-13 C55 YES +0K8 ring-13 C56 YES +0K8 ring-13 C57 YES +0K8 ring-13 C58 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0K8 acedrg 311 'dictionary generator' +0K8 'acedrg_database' 12 'data source' +0K8 rdkit 2019.09.1 'Chemoinformatics tool' +0K8 servalcat 0.4.93 'optimization tool' +0K8 metalCoord 0.1.63 'metal coordination analysis' diff --git a/0/0KA.cif b/0/0KA.cif index af81475a3..610e30bc4 100644 --- a/0/0KA.cif +++ b/0/0KA.cif @@ -7,26 +7,27 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0KA 0KA 'SILVER/IRON/SULFUR CLUSTER ' NON-POLYMER 8 8 . +0KA 0KA "SILVER/IRON/SULFUR CLUSTER" NON-POLYMER 4 0 . data_comp_0KA loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0KA AG1 AG AG 0 -7.224 -8.739 13.628 -0KA FE1 FE FE 0.000 -7.751 -5.975 14.986 -0KA FE2 FE FE 0.000 -5.332 -6.095 13.955 -0KA FE3 FE FE 0.000 -7.524 -5.986 12.408 -0KA S1 S S 0.000 -9.120 -7.026 13.781 -0KA S2 S S 0.000 -6.675 -4.314 13.764 -0KA S3 S S 0.000 -5.639 -7.082 12.045 -0KA S4 S S 0.000 -6.031 -7.348 15.700 +0KA AG1 AG1 AG AG 0.00 -7.048 -8.505 13.753 +0KA FE1 FE1 FE FE 0.00 -7.673 -6.001 14.969 +0KA FE2 FE2 FE FE 0.00 -5.476 -6.130 13.924 +0KA FE3 FE3 FE FE 0.00 -7.473 -5.959 12.544 +0KA S1 S1 S S -2.00 -9.160 -7.075 13.607 +0KA S2 S2 S S -2.00 -6.753 -4.243 13.845 +0KA S3 S3 S S -2.00 -5.701 -7.279 11.962 +0KA S4 S4 S S -2.00 -6.017 -7.336 15.777 loop_ _chem_comp_bond.comp_id @@ -37,18 +38,29 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0KA S3 FE3 SING 2.579 0.020 2.579 0.020 -0KA S3 AG1 SING 2.537 0.013 2.537 0.013 -0KA S3 FE2 SING 2.579 0.020 2.579 0.020 -0KA FE3 S2 SING 2.579 0.020 2.579 0.020 -0KA FE3 S1 SING 2.579 0.020 2.579 0.020 -0KA AG1 S1 SING 2.537 0.013 2.537 0.013 -0KA AG1 S4 SING 2.537 0.013 2.537 0.013 -0KA S2 FE2 SING 2.579 0.020 2.579 0.020 -0KA S2 FE1 SING 2.579 0.020 2.579 0.020 -0KA FE2 S4 SING 2.579 0.020 2.579 0.020 -0KA FE1 S4 SING 2.579 0.020 2.579 0.020 -0KA S1 FE1 SING 2.579 0.020 2.579 0.020 +0KA S3 FE3 SING 2.28 0.04 2.28 0.04 +0KA S3 AG1 SING 2.59 0.08 2.59 0.08 +0KA S3 FE2 SING 2.28 0.04 2.28 0.04 +0KA FE3 S2 SING 2.27 0.04 2.27 0.04 +0KA FE3 S1 SING 2.28 0.04 2.28 0.04 +0KA AG1 S1 SING 2.59 0.08 2.59 0.08 +0KA AG1 S4 SING 2.59 0.08 2.59 0.08 +0KA S2 FE2 SING 2.28 0.04 2.28 0.04 +0KA S2 FE1 SING 2.28 0.04 2.28 0.04 +0KA FE2 S4 SING 2.27 0.04 2.27 0.04 +0KA FE1 S4 SING 2.27 0.04 2.27 0.04 +0KA S1 FE1 SING 2.28 0.04 2.28 0.04 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0KA acedrg 311 'dictionary generator' +0KA 'acedrg_database' 12 'data source' +0KA rdkit 2019.09.1 'Chemoinformatics tool' +0KA metalCoord 0.1.63 'metal coordination analysis' +0KA servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -57,27 +69,15 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0KA S3 AG1 S1 101.535 3.00 -0KA S3 AG1 S4 101.535 3.00 -0KA S1 AG1 S4 101.535 3.00 -0KA S2 FE1 S4 101.535 3.00 -0KA S2 FE1 S1 101.535 3.00 -0KA S4 FE1 S1 101.535 3.00 -0KA S3 FE2 S2 101.535 3.00 -0KA S3 FE2 S4 101.535 3.00 -0KA S2 FE2 S4 101.535 3.00 -0KA S3 FE3 S2 101.535 3.00 -0KA S3 FE3 S1 101.535 3.00 -0KA S2 FE3 S1 101.535 3.00 -0KA FE3 S1 AG1 103.008 3.00 -0KA FE3 S1 FE1 98.857 3.00 -0KA AG1 S1 FE1 103.008 3.00 -0KA FE3 S2 FE2 98.857 3.00 -0KA FE3 S2 FE1 98.857 3.00 -0KA FE2 S2 FE1 98.857 3.00 -0KA FE3 S3 AG1 103.008 3.00 -0KA FE3 S3 FE2 98.857 3.00 -0KA AG1 S3 FE2 103.008 3.00 -0KA AG1 S4 FE2 103.008 3.00 -0KA AG1 S4 FE1 103.008 3.00 -0KA FE2 S4 FE1 98.857 3.00 +0KA S1 AG1 S3 109.09 10.44 +0KA S1 AG1 S4 109.09 10.44 +0KA S3 AG1 S4 109.09 10.44 +0KA S1 FE1 S4 109.5 7.61 +0KA S1 FE1 S2 109.5 7.61 +0KA S4 FE1 S2 109.5 7.61 +0KA S3 FE2 S4 109.5 7.61 +0KA S3 FE2 S2 109.5 7.61 +0KA S4 FE2 S2 109.5 7.61 +0KA S1 FE3 S2 109.5 7.61 +0KA S1 FE3 S3 109.5 7.61 +0KA S2 FE3 S3 109.5 7.61 diff --git a/0/0OD.cif b/0/0OD.cif new file mode 100644 index 000000000..43642ea53 --- /dev/null +++ b/0/0OD.cif @@ -0,0 +1,473 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +0OD 0OD . NON-POLYMER 62 30 . + +data_comp_0OD +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +0OD RH RH RH RH 4.00 8.433 -3.956 -5.925 +0OD CL1 CL1 CL CL -1 9.601 -2.378 -4.475 +0OD C1 C1 C CR5 0 15.662 -9.266 -14.275 +0OD N1 N1 N NH1 0 15.084 -8.402 -15.130 +0OD O1 O1 O O 0 16.543 -10.092 -14.557 +0OD S1 S1 S S2 0 12.000 -9.208 -14.057 +0OD C2 C2 C CH1 0 14.056 -7.591 -14.517 +0OD N2 N2 N NH1 0 15.120 -9.071 -13.059 +0OD O2 O2 O O 0 9.277 -9.830 -6.956 +0OD C3 C3 C CH2 0 12.658 -7.886 -15.063 +0OD N3 N3 N NH1 0 8.091 -8.950 -8.667 +0OD C4 C4 C CH1 0 14.129 -8.015 -13.026 +0OD C5 C5 C CH1 0 12.685 -8.426 -12.562 +0OD C6 C6 C CH2 0 12.538 -9.310 -11.318 +0OD C7 C7 C CH2 0 11.123 -9.475 -10.749 +0OD C8 C8 C CH2 0 11.020 -10.431 -9.550 +0OD C9 C9 C CH2 0 9.611 -10.825 -9.104 +0OD C10 C10 C C 0 8.977 -9.827 -8.159 +0OD C11 C11 C CH2 0 7.336 -7.948 -7.925 +0OD C12 C12 C CH2 0 8.136 -6.679 -7.670 +0OD C13 C13 C CR5 0 7.532 -5.779 -6.624 +0OD C14 C14 C CR5 0 6.649 -4.698 -6.868 +0OD C15 C15 C CR5 0 6.312 -4.110 -5.616 +0OD C16 C16 C CR5 0 6.987 -4.838 -4.598 +0OD C17 C17 C CR5 -1 7.744 -5.867 -5.226 +0OD C18 C18 C CH3 0 6.154 -4.231 -8.212 +0OD C19 C19 C CH3 0 5.411 -2.921 -5.410 +0OD C20 C20 C CH3 0 6.922 -4.559 -3.119 +0OD C21 C21 C CH3 0 8.603 -6.877 -4.511 +0OD CL2 CL2 CL CL -1 10.655 -3.322 -6.711 +0OD CL3 CL3 CL CL -1 10.703 -4.812 -6.191 +0OD H1 H1 H H 0 15.318 -8.351 -15.959 +0OD H2 H2 H H 0 14.272 -6.633 -14.619 +0OD H3 H3 H H 0 15.367 -9.536 -12.375 +0OD H4 H4 H H 0 12.709 -8.164 -16.012 +0OD H5 H5 H H 0 12.085 -7.082 -14.999 +0OD H6 H6 H H 0 7.936 -8.952 -9.530 +0OD H7 H7 H H 0 14.461 -7.267 -12.475 +0OD H8 H8 H H 0 12.171 -7.584 -12.396 +0OD H9 H9 H H 0 13.110 -8.941 -10.611 +0OD H10 H10 H H 0 12.887 -10.200 -11.537 +0OD H11 H11 H H 0 10.529 -9.803 -11.461 +0OD H12 H12 H H 0 10.787 -8.594 -10.473 +0OD H13 H13 H H 0 11.484 -10.015 -8.790 +0OD H14 H14 H H 0 11.512 -11.254 -9.768 +0OD H15 H15 H H 0 9.658 -11.695 -8.653 +0OD H16 H16 H H 0 9.039 -10.934 -9.895 +0OD H17 H17 H H 0 7.058 -8.331 -7.069 +0OD H18 H18 H H 0 6.534 -7.718 -8.435 +0OD H19 H19 H H 0 8.218 -6.189 -8.513 +0OD H20 H20 H H 0 9.041 -6.930 -7.398 +0OD H21 H21 H H 0 5.229 -3.947 -8.146 +0OD H22 H22 H H 0 6.209 -4.951 -8.858 +0OD H23 H23 H H 0 6.697 -3.486 -8.517 +0OD H24 H24 H H 0 4.974 -2.977 -4.546 +0OD H25 H25 H H 0 4.726 -2.897 -6.097 +0OD H26 H26 H H 0 5.935 -2.105 -5.452 +0OD H27 H27 H H 0 7.097 -5.370 -2.617 +0OD H28 H28 H H 0 6.040 -4.234 -2.879 +0OD H29 H29 H H 0 7.585 -3.889 -2.886 +0OD H30 H30 H H 0 8.995 -6.479 -3.718 +0OD H31 H31 H H 0 9.321 -7.177 -5.090 +0OD H32 H32 H H 0 8.061 -7.639 -4.252 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0OD CL1 Cl +0OD C1 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +0OD N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +0OD O1 O(C[5]N[5]2) +0OD S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +0OD C2 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +0OD N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +0OD O2 O(CCN) +0OD C3 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +0OD N3 N(CCHH)(CCO)(H) +0OD C4 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +0OD C5 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +0OD C6 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +0OD C7 C(CC[5]HH)(CCHH)(H)2 +0OD C8 C(CCHH)2(H)2 +0OD C9 C(CCHH)(CNO)(H)2 +0OD C10 C(CCHH)(NCH)(O) +0OD C11 C(CC[5a]HH)(NCH)(H)2 +0OD C12 C(C[5a]C[5a]2)(CHHN)(H)2 +0OD C13 C[5a](C[5a]C[5a]C)2(CCHH){2|C<4>} +0OD C14 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +0OD C15 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +0OD C16 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +0OD C17 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +0OD C18 C(C[5a]C[5a]2)(H)3 +0OD C19 C(C[5a]C[5a]2)(H)3 +0OD C20 C(C[5a]C[5a]2)(H)3 +0OD C21 C(C[5a]C[5a]2)(H)3 +0OD CL2 Cl +0OD CL3 Cl +0OD H1 H(N[5]C[5,5]C[5]) +0OD H2 H(C[5,5]C[5,5]C[5]N[5]) +0OD H3 H(N[5]C[5,5]C[5]) +0OD H4 H(C[5]C[5,5]S[5]H) +0OD H5 H(C[5]C[5,5]S[5]H) +0OD H6 H(NCC) +0OD H7 H(C[5,5]C[5,5]C[5]N[5]) +0OD H8 H(C[5]C[5,5]S[5]C) +0OD H9 H(CC[5]CH) +0OD H10 H(CC[5]CH) +0OD H11 H(CCCH) +0OD H12 H(CCCH) +0OD H13 H(CCCH) +0OD H14 H(CCCH) +0OD H15 H(CCCH) +0OD H16 H(CCCH) +0OD H17 H(CCHN) +0OD H18 H(CCHN) +0OD H19 H(CC[5a]CH) +0OD H20 H(CC[5a]CH) +0OD H21 H(CC[5a]HH) +0OD H22 H(CC[5a]HH) +0OD H23 H(CC[5a]HH) +0OD H24 H(CC[5a]HH) +0OD H25 H(CC[5a]HH) +0OD H26 H(CC[5a]HH) +0OD H27 H(CC[5a]HH) +0OD H28 H(CC[5a]HH) +0OD H29 H(CC[5a]HH) +0OD H30 H(CC[5a]HH) +0OD H31 H(CC[5a]HH) +0OD H32 H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +0OD RH C15 SINGLE n 2.15 0.2 2.15 0.2 +0OD RH C17 SINGLE n 2.15 0.2 2.15 0.2 +0OD RH C16 SINGLE n 2.15 0.2 2.15 0.2 +0OD RH CL1 SINGLE n 2.44 0.2 2.44 0.2 +0OD C13 RH SINGLE n 2.15 0.2 2.15 0.2 +0OD C14 RH SINGLE n 2.15 0.2 2.15 0.2 +0OD RH CL2 SINGLE n 2.44 0.2 2.44 0.2 +0OD RH CL3 SINGLE n 2.44 0.2 2.44 0.2 +0OD C1 N2 SINGLE n 1.346 0.0100 1.346 0.0100 +0OD N1 C2 SINGLE n 1.447 0.0100 1.447 0.0100 +0OD C1 N1 SINGLE n 1.346 0.0100 1.346 0.0100 +0OD C1 O1 DOUBLE n 1.240 0.0100 1.240 0.0100 +0OD S1 C5 SINGLE n 1.818 0.0148 1.818 0.0148 +0OD C2 C4 SINGLE n 1.547 0.0194 1.547 0.0194 +0OD N2 C4 SINGLE n 1.446 0.0100 1.446 0.0100 +0OD C2 C3 SINGLE n 1.529 0.0100 1.529 0.0100 +0OD S1 C3 SINGLE n 1.787 0.0200 1.787 0.0200 +0OD N3 C10 SINGLE n 1.338 0.0100 1.338 0.0100 +0OD N3 C11 SINGLE n 1.454 0.0100 1.454 0.0100 +0OD C4 C5 SINGLE n 1.556 0.0200 1.556 0.0200 +0OD C5 C6 SINGLE n 1.519 0.0178 1.519 0.0178 +0OD C6 C7 SINGLE n 1.530 0.0100 1.530 0.0100 +0OD C7 C8 SINGLE n 1.521 0.0200 1.521 0.0200 +0OD C8 C9 SINGLE n 1.517 0.0200 1.517 0.0200 +0OD C9 C10 SINGLE n 1.510 0.0100 1.510 0.0100 +0OD O2 C10 DOUBLE n 1.234 0.0183 1.234 0.0183 +0OD C11 C12 SINGLE n 1.519 0.0160 1.519 0.0160 +0OD C12 C13 SINGLE n 1.500 0.0100 1.500 0.0100 +0OD C13 C17 SINGLE y 1.393 0.0200 1.393 0.0200 +0OD C13 C14 DOUBLE y 1.393 0.0200 1.393 0.0200 +0OD C14 C15 SINGLE y 1.404 0.0200 1.404 0.0200 +0OD C15 C19 SINGLE n 1.500 0.0100 1.500 0.0100 +0OD C15 C16 DOUBLE y 1.404 0.0200 1.404 0.0200 +0OD C16 C20 SINGLE n 1.500 0.0100 1.500 0.0100 +0OD C16 C17 SINGLE y 1.404 0.0200 1.404 0.0200 +0OD C17 C21 SINGLE n 1.500 0.0100 1.500 0.0100 +0OD C14 C18 SINGLE n 1.500 0.0100 1.500 0.0100 +0OD N1 H1 SINGLE n 1.013 0.0120 0.863 0.0172 +0OD C2 H2 SINGLE n 1.092 0.0100 0.987 0.0184 +0OD N2 H3 SINGLE n 1.013 0.0120 0.863 0.0172 +0OD C3 H4 SINGLE n 1.092 0.0100 0.990 0.0100 +0OD C3 H5 SINGLE n 1.092 0.0100 0.990 0.0100 +0OD N3 H6 SINGLE n 1.013 0.0120 0.874 0.0200 +0OD C4 H7 SINGLE n 1.092 0.0100 0.987 0.0184 +0OD C5 H8 SINGLE n 1.092 0.0100 1.000 0.0100 +0OD C6 H9 SINGLE n 1.092 0.0100 0.980 0.0163 +0OD C6 H10 SINGLE n 1.092 0.0100 0.980 0.0163 +0OD C7 H11 SINGLE n 1.092 0.0100 0.982 0.0163 +0OD C7 H12 SINGLE n 1.092 0.0100 0.982 0.0163 +0OD C8 H13 SINGLE n 1.092 0.0100 0.982 0.0161 +0OD C8 H14 SINGLE n 1.092 0.0100 0.982 0.0161 +0OD C9 H15 SINGLE n 1.092 0.0100 0.981 0.0172 +0OD C9 H16 SINGLE n 1.092 0.0100 0.981 0.0172 +0OD C11 H17 SINGLE n 1.092 0.0100 0.978 0.0200 +0OD C11 H18 SINGLE n 1.092 0.0100 0.978 0.0200 +0OD C12 H19 SINGLE n 1.092 0.0100 0.980 0.0157 +0OD C12 H20 SINGLE n 1.092 0.0100 0.980 0.0157 +0OD C18 H21 SINGLE n 1.092 0.0100 0.971 0.0135 +0OD C18 H22 SINGLE n 1.092 0.0100 0.971 0.0135 +0OD C18 H23 SINGLE n 1.092 0.0100 0.971 0.0135 +0OD C19 H24 SINGLE n 1.092 0.0100 0.971 0.0135 +0OD C19 H25 SINGLE n 1.092 0.0100 0.971 0.0135 +0OD C19 H26 SINGLE n 1.092 0.0100 0.971 0.0135 +0OD C20 H27 SINGLE n 1.092 0.0100 0.971 0.0135 +0OD C20 H28 SINGLE n 1.092 0.0100 0.971 0.0135 +0OD C20 H29 SINGLE n 1.092 0.0100 0.971 0.0135 +0OD C21 H30 SINGLE n 1.092 0.0100 0.971 0.0135 +0OD C21 H31 SINGLE n 1.092 0.0100 0.971 0.0135 +0OD C21 H32 SINGLE n 1.092 0.0100 0.971 0.0135 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +0OD N2 C1 N1 108.208 1.50 +0OD N2 C1 O1 125.896 1.55 +0OD N1 C1 O1 125.896 1.55 +0OD C2 N1 C1 113.758 1.58 +0OD C2 N1 H1 124.258 3.00 +0OD C1 N1 H1 121.984 3.00 +0OD C5 S1 C3 89.912 3.00 +0OD N1 C2 C4 102.833 1.50 +0OD N1 C2 C3 114.000 3.00 +0OD N1 C2 H2 110.185 1.50 +0OD C4 C2 C3 108.476 3.00 +0OD C4 C2 H2 110.728 1.50 +0OD C3 C2 H2 110.608 1.50 +0OD C1 N2 C4 113.758 1.58 +0OD C1 N2 H3 121.984 3.00 +0OD C4 N2 H3 124.258 3.00 +0OD C2 C3 S1 106.405 3.00 +0OD C2 C3 H4 110.391 1.50 +0OD C2 C3 H5 110.391 1.50 +0OD S1 C3 H4 110.460 1.50 +0OD S1 C3 H5 110.460 1.50 +0OD H4 C3 H5 108.555 1.50 +0OD C10 N3 C11 123.417 3.00 +0OD C10 N3 H6 118.165 3.00 +0OD C11 N3 H6 118.418 3.00 +0OD C2 C4 N2 102.833 1.50 +0OD C2 C4 C5 108.461 1.50 +0OD C2 C4 H7 110.728 1.50 +0OD N2 C4 C5 114.000 3.00 +0OD N2 C4 H7 110.185 1.50 +0OD C5 C4 H7 110.742 1.50 +0OD S1 C5 C4 104.439 3.00 +0OD S1 C5 C6 112.468 3.00 +0OD S1 C5 H8 107.905 1.50 +0OD C4 C5 C6 115.638 3.00 +0OD C4 C5 H8 108.008 1.50 +0OD C6 C5 H8 107.958 1.50 +0OD C5 C6 C7 114.367 3.00 +0OD C5 C6 H9 108.636 1.50 +0OD C5 C6 H10 108.636 1.50 +0OD C7 C6 H9 108.645 1.50 +0OD C7 C6 H10 108.645 1.50 +0OD H9 C6 H10 107.591 1.50 +0OD C6 C7 C8 112.579 3.00 +0OD C6 C7 H11 109.093 1.50 +0OD C6 C7 H12 109.093 1.50 +0OD C8 C7 H11 108.661 1.50 +0OD C8 C7 H12 108.661 1.50 +0OD H11 C7 H12 107.572 1.94 +0OD C7 C8 C9 113.986 3.00 +0OD C7 C8 H13 108.606 1.80 +0OD C7 C8 H14 108.606 1.80 +0OD C9 C8 H13 108.843 1.50 +0OD C9 C8 H14 108.843 1.50 +0OD H13 C8 H14 107.566 1.82 +0OD C8 C9 C10 112.779 1.69 +0OD C8 C9 H15 108.951 1.50 +0OD C8 C9 H16 108.951 1.50 +0OD C10 C9 H15 108.933 1.50 +0OD C10 C9 H16 108.933 1.50 +0OD H15 C9 H16 107.827 1.56 +0OD N3 C10 C9 116.724 2.00 +0OD N3 C10 O2 121.672 1.50 +0OD C9 C10 O2 121.605 1.50 +0OD N3 C11 C12 112.282 3.00 +0OD N3 C11 H17 108.798 1.50 +0OD N3 C11 H18 108.798 1.50 +0OD C12 C11 H17 108.978 3.00 +0OD C12 C11 H18 108.978 3.00 +0OD H17 C11 H18 108.530 3.00 +0OD C11 C12 C13 113.122 3.00 +0OD C11 C12 H19 108.873 1.50 +0OD C11 C12 H20 108.873 1.50 +0OD C13 C12 H19 109.035 1.50 +0OD C13 C12 H20 109.035 1.50 +0OD H19 C12 H20 107.743 1.50 +0OD C12 C13 C17 126.000 3.00 +0OD C12 C13 C14 126.000 3.00 +0OD C17 C13 C14 108.000 1.50 +0OD C13 C14 C15 108.000 1.50 +0OD C13 C14 C18 126.000 3.00 +0OD C15 C14 C18 126.000 3.00 +0OD C14 C15 C19 126.000 3.00 +0OD C14 C15 C16 108.000 1.50 +0OD C19 C15 C16 126.000 3.00 +0OD C15 C16 C20 126.000 3.00 +0OD C15 C16 C17 108.000 1.50 +0OD C20 C16 C17 126.000 3.00 +0OD C13 C17 C16 108.000 1.50 +0OD C13 C17 C21 126.000 3.00 +0OD C16 C17 C21 126.000 3.00 +0OD C14 C18 H21 109.590 1.50 +0OD C14 C18 H22 109.590 1.50 +0OD C14 C18 H23 109.590 1.50 +0OD H21 C18 H22 109.322 1.87 +0OD H21 C18 H23 109.322 1.87 +0OD H22 C18 H23 109.322 1.87 +0OD C15 C19 H24 109.590 1.50 +0OD C15 C19 H25 109.590 1.50 +0OD C15 C19 H26 109.590 1.50 +0OD H24 C19 H25 109.322 1.87 +0OD H24 C19 H26 109.322 1.87 +0OD H25 C19 H26 109.322 1.87 +0OD C16 C20 H27 109.590 1.50 +0OD C16 C20 H28 109.590 1.50 +0OD C16 C20 H29 109.590 1.50 +0OD H27 C20 H28 109.322 1.87 +0OD H27 C20 H29 109.322 1.87 +0OD H28 C20 H29 109.322 1.87 +0OD C17 C21 H30 109.590 1.50 +0OD C17 C21 H31 109.590 1.50 +0OD C17 C21 H32 109.590 1.50 +0OD H30 C21 H31 109.322 1.87 +0OD H30 C21 H32 109.322 1.87 +0OD H31 C21 H32 109.322 1.87 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +0OD sp3_sp3_1 C2 C4 C5 C6 60.000 10.0 3 +0OD sp3_sp3_2 S1 C5 C6 C7 180.000 10.0 3 +0OD sp3_sp3_3 C5 C6 C7 C8 180.000 10.0 3 +0OD sp3_sp3_4 C6 C7 C8 C9 180.000 10.0 3 +0OD sp3_sp3_5 C7 C8 C9 C10 180.000 10.0 3 +0OD sp2_sp3_1 N3 C10 C9 C8 120.000 20.0 6 +0OD sp3_sp3_6 N3 C11 C12 C13 180.000 10.0 3 +0OD sp2_sp3_2 C17 C13 C12 C11 -90.000 20.0 6 +0OD const_0 C12 C13 C14 C18 0.000 0.0 1 +0OD const_1 C12 C13 C17 C21 0.000 0.0 1 +0OD sp2_sp2_1 O1 C1 N1 C2 180.000 5.0 1 +0OD sp2_sp2_2 O1 C1 N2 C4 180.000 5.0 1 +0OD const_2 C18 C14 C15 C19 0.000 0.0 1 +0OD sp2_sp3_3 C13 C14 C18 H21 150.000 20.0 6 +0OD const_3 C19 C15 C16 C20 0.000 0.0 1 +0OD sp2_sp3_4 C14 C15 C19 H24 150.000 20.0 6 +0OD const_4 C20 C16 C17 C21 0.000 0.0 1 +0OD sp2_sp3_5 C15 C16 C20 H27 150.000 20.0 6 +0OD sp2_sp3_6 C13 C17 C21 H30 150.000 20.0 6 +0OD sp2_sp3_7 C1 N1 C2 C4 0.000 20.0 6 +0OD sp3_sp3_7 C6 C5 S1 C3 -60.000 10.0 3 +0OD sp3_sp3_8 C2 C3 S1 C5 180.000 10.0 3 +0OD sp3_sp3_9 N1 C2 C4 N2 60.000 10.0 3 +0OD sp3_sp3_10 N1 C2 C3 S1 180.000 10.0 3 +0OD sp2_sp3_8 C1 N2 C4 C2 0.000 20.0 6 +0OD sp2_sp2_3 C9 C10 N3 C11 180.000 5.0 2 +0OD sp2_sp3_9 C10 N3 C11 C12 120.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +0OD chir_1 C2 N1 C3 C4 negative +0OD chir_2 C4 N2 C5 C2 positive +0OD chir_3 C5 S1 C4 C6 positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +0OD plan-1 C12 0.020 +0OD plan-1 C13 0.020 +0OD plan-1 C14 0.020 +0OD plan-1 C15 0.020 +0OD plan-1 C16 0.020 +0OD plan-1 C17 0.020 +0OD plan-1 C18 0.020 +0OD plan-1 C19 0.020 +0OD plan-1 C20 0.020 +0OD plan-1 C21 0.020 +0OD plan-2 C1 0.020 +0OD plan-2 N1 0.020 +0OD plan-2 N2 0.020 +0OD plan-2 O1 0.020 +0OD plan-3 C1 0.020 +0OD plan-3 C2 0.020 +0OD plan-3 H1 0.020 +0OD plan-3 N1 0.020 +0OD plan-4 C1 0.020 +0OD plan-4 C4 0.020 +0OD plan-4 H3 0.020 +0OD plan-4 N2 0.020 +0OD plan-5 C10 0.020 +0OD plan-5 C11 0.020 +0OD plan-5 H6 0.020 +0OD plan-5 N3 0.020 +0OD plan-6 C10 0.020 +0OD plan-6 C9 0.020 +0OD plan-6 N3 0.020 +0OD plan-6 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0OD ring-1 S1 NO +0OD ring-1 C2 NO +0OD ring-1 C3 NO +0OD ring-1 C4 NO +0OD ring-1 C5 NO +0OD ring-2 C1 NO +0OD ring-2 N1 NO +0OD ring-2 C2 NO +0OD ring-2 N2 NO +0OD ring-2 C4 NO +0OD ring-3 C13 YES +0OD ring-3 C14 YES +0OD ring-3 C15 YES +0OD ring-3 C16 YES +0OD ring-3 C17 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0OD acedrg 311 'dictionary generator' +0OD 'acedrg_database' 12 'data source' +0OD rdkit 2019.09.1 'Chemoinformatics tool' +0OD servalcat 0.4.93 'optimization tool' +0OD metalCoord 0.1.63 'metal coordination analysis' diff --git a/0/0TE.cif b/0/0TE.cif new file mode 100644 index 000000000..365e7375a --- /dev/null +++ b/0/0TE.cif @@ -0,0 +1,314 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +0TE 0TE . NON-POLYMER 31 20 . + +data_comp_0TE +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +0TE CU1 CU1 CU CU 4.00 -50.793 44.918 24.709 +0TE CL1 CL1 CL CL -1 -52.355 46.073 23.046 +0TE C1 C1 C CR16 0 -52.903 42.889 24.361 +0TE N1 N1 N NRD6 -1 -51.740 43.206 24.957 +0TE S1 S1 S S1 -1 -49.403 46.725 24.772 +0TE C2 C2 C CR16 0 -53.437 41.613 24.422 +0TE N2 N2 N NRD6 0 -49.471 41.182 28.079 +0TE S2 S2 S S2 0 -47.115 47.213 26.561 +0TE C3 C3 C CR16 0 -52.744 40.628 25.110 +0TE N3 N3 N N -1 -49.546 44.059 25.930 +0TE C4 C4 C CR16 0 -51.541 40.948 25.730 +0TE N4 N4 N N 0 -48.542 44.864 26.463 +0TE C5 C5 C CR6 0 -51.069 42.292 25.673 +0TE C6 C6 C C 0 -49.794 42.804 26.319 +0TE C7 C7 C CR6 0 -48.872 41.982 27.155 +0TE C8 C8 C CR16 0 -47.489 42.100 27.113 +0TE C9 C9 C CR16 0 -46.715 41.317 27.947 +0TE C10 C10 C CR16 0 -47.324 40.480 28.848 +0TE C11 C11 C CR16 0 -48.696 40.440 28.876 +0TE C12 C12 C C 0 -48.379 46.154 25.967 +0TE C13 C13 C CH3 0 -46.220 46.264 27.794 +0TE H1 H1 H H 0 -53.388 43.540 23.888 +0TE H2 H2 H H 0 -54.255 41.396 24.010 +0TE H3 H3 H H 0 -53.084 39.751 25.157 +0TE H4 H4 H H 0 -51.050 40.289 26.158 +0TE H5 H5 H H 0 -47.087 42.658 26.485 +0TE H6 H6 H H 0 -45.774 41.365 27.905 +0TE H7 H7 H H 0 -46.814 39.945 29.433 +0TE H8 H8 H H 0 -49.118 39.866 29.495 +0TE H9 H9 H H 0 -46.824 46.012 28.508 +0TE H10 H10 H H 0 -45.500 46.803 28.154 +0TE H11 H11 H H 0 -45.853 45.467 27.382 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0TE CL1 Cl +0TE C1 C[6](C[6]C[6]H)(N[6]C[6])(H){1|H<1>,2|C<3>} +0TE N1 N[6](C[6]C[6]C)(C[6]C[6]H){1|C<3>,2|H<1>} +0TE S1 S(CNS) +0TE C2 C[6](C[6]C[6]H)(C[6]N[6]H)(H){1|C<3>,1|H<1>} +0TE N2 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +0TE S2 S(CH3)(CNS) +0TE C3 C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>,1|N<2>} +0TE N3 N(CC[6a]C[6])(NC) +0TE C4 C[6](C[6]C[6]H)(C[6]N[6]C)(H){1|C<3>,1|H<1>} +0TE N4 N(CSS)(NC) +0TE C5 C[6](C[6]C[6]H)(N[6]C[6])(CC[6a]N){1|C<3>,2|H<1>} +0TE C6 C(C[6a]C[6a]N[6a])(C[6]C[6]N[6])(NN) +0TE C7 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[6]N){1|C<3>,2|H<1>} +0TE C8 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +0TE C9 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +0TE C10 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +0TE C11 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +0TE C12 C(NN)(SC)(S) +0TE C13 C(SC)(H)3 +0TE H1 H(C[6]C[6]N[6]) +0TE H2 H(C[6]C[6]2) +0TE H3 H(C[6]C[6]2) +0TE H4 H(C[6]C[6]2) +0TE H5 H(C[6a]C[6a]2) +0TE H6 H(C[6a]C[6a]2) +0TE H7 H(C[6a]C[6a]2) +0TE H8 H(C[6a]C[6a]N[6a]) +0TE H9 H(CHHS) +0TE H10 H(CHHS) +0TE H11 H(CHHS) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +0TE CL1 CU1 SINGLE n 2.41 0.21 2.41 0.21 +0TE CU1 N1 SINGLE n 2.03 0.06 2.03 0.06 +0TE CU1 S1 SINGLE n 2.33 0.05 2.33 0.05 +0TE CU1 N3 SINGLE n 2.03 0.06 2.03 0.06 +0TE C1 C2 DOUBLE n 1.369 0.0200 1.369 0.0200 +0TE C1 N1 SINGLE n 1.334 0.0140 1.334 0.0140 +0TE C2 C3 SINGLE n 1.376 0.0163 1.376 0.0163 +0TE N1 C5 SINGLE n 1.330 0.0120 1.330 0.0120 +0TE C3 C4 DOUBLE n 1.382 0.0134 1.382 0.0134 +0TE S1 C12 SINGLE n 1.674 0.0190 1.674 0.0190 +0TE C4 C5 SINGLE n 1.395 0.0200 1.395 0.0200 +0TE C5 C6 DOUBLE n 1.486 0.0200 1.486 0.0200 +0TE N3 C6 SINGLE n 1.308 0.0200 1.308 0.0200 +0TE N3 N4 SINGLE n 1.381 0.0200 1.381 0.0200 +0TE N4 C12 DOUBLE n 1.380 0.0200 1.380 0.0200 +0TE S2 C12 SINGLE n 1.743 0.0192 1.743 0.0192 +0TE C6 C7 SINGLE n 1.482 0.0100 1.482 0.0100 +0TE S2 C13 SINGLE n 1.794 0.0109 1.794 0.0109 +0TE C7 C8 SINGLE y 1.377 0.0173 1.377 0.0173 +0TE C8 C9 DOUBLE y 1.380 0.0102 1.380 0.0102 +0TE N2 C7 DOUBLE y 1.357 0.0200 1.357 0.0200 +0TE C9 C10 SINGLE y 1.373 0.0140 1.373 0.0140 +0TE N2 C11 SINGLE y 1.338 0.0108 1.338 0.0108 +0TE C10 C11 DOUBLE y 1.376 0.0147 1.376 0.0147 +0TE C1 H1 SINGLE n 1.085 0.0150 0.942 0.0195 +0TE C2 H2 SINGLE n 1.085 0.0150 0.942 0.0163 +0TE C3 H3 SINGLE n 1.085 0.0150 0.942 0.0165 +0TE C4 H4 SINGLE n 1.085 0.0150 0.929 0.0200 +0TE C8 H5 SINGLE n 1.085 0.0150 0.933 0.0200 +0TE C9 H6 SINGLE n 1.085 0.0150 0.943 0.0195 +0TE C10 H7 SINGLE n 1.085 0.0150 0.943 0.0187 +0TE C11 H8 SINGLE n 1.085 0.0150 0.944 0.0200 +0TE C13 H9 SINGLE n 1.092 0.0100 0.969 0.0172 +0TE C13 H10 SINGLE n 1.092 0.0100 0.969 0.0172 +0TE C13 H11 SINGLE n 1.092 0.0100 0.969 0.0172 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +0TE CU1 N1 C1 120.8655 5.0 +0TE CU1 N1 C5 120.8655 5.0 +0TE CU1 S1 C12 109.47 5.0 +0TE CU1 N3 C6 123.1080 5.0 +0TE CU1 N3 N4 123.1080 5.0 +0TE C2 C1 N1 122.368 1.50 +0TE C2 C1 H1 117.903 3.00 +0TE N1 C1 H1 119.729 3.00 +0TE C1 N1 C5 118.269 3.00 +0TE C1 C2 C3 119.858 3.00 +0TE C1 C2 H2 121.122 3.00 +0TE C3 C2 H2 119.020 1.50 +0TE C7 N2 C11 118.175 1.50 +0TE C12 S2 C13 100.232 2.72 +0TE C2 C3 C4 119.298 1.50 +0TE C2 C3 H3 120.396 1.50 +0TE C4 C3 H3 120.306 1.50 +0TE C6 N3 N4 113.784 3.00 +0TE C3 C4 C5 119.142 1.50 +0TE C3 C4 H4 120.470 1.50 +0TE C5 C4 H4 120.385 3.00 +0TE N3 N4 C12 116.431 3.00 +0TE N1 C5 C4 121.069 1.50 +0TE N1 C5 C6 117.113 3.00 +0TE C4 C5 C6 121.818 3.00 +0TE C5 C6 N3 117.572 3.00 +0TE C5 C6 C7 124.290 3.00 +0TE N3 C6 C7 118.139 3.00 +0TE C6 C7 C8 120.099 3.00 +0TE C6 C7 N2 117.983 3.00 +0TE C8 C7 N2 121.918 1.50 +0TE C7 C8 C9 118.615 1.50 +0TE C7 C8 H5 120.543 2.88 +0TE C9 C8 H5 120.842 1.50 +0TE C8 C9 C10 119.110 1.50 +0TE C8 C9 H6 120.430 1.50 +0TE C10 C9 H6 120.461 1.50 +0TE C9 C10 C11 118.496 1.50 +0TE C9 C10 H7 120.818 1.50 +0TE C11 C10 H7 120.683 1.50 +0TE N2 C11 C10 123.690 1.50 +0TE N2 C11 H8 117.886 1.50 +0TE C10 C11 H8 118.424 1.50 +0TE S1 C12 N4 121.166 3.00 +0TE S1 C12 S2 120.650 3.00 +0TE N4 C12 S2 118.184 3.00 +0TE S2 C13 H9 109.379 1.52 +0TE S2 C13 H10 109.379 1.52 +0TE S2 C13 H11 109.379 1.52 +0TE H9 C13 H10 109.569 2.44 +0TE H9 C13 H11 109.569 2.44 +0TE H10 C13 H11 109.569 2.44 +0TE CL1 CU1 N1 90.0 5.0 +0TE CL1 CU1 S1 90.0 5.0 +0TE CL1 CU1 N3 180.0 5.0 +0TE N1 CU1 S1 180.0 5.0 +0TE N1 CU1 N3 90.0 5.0 +0TE S1 CU1 N3 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +0TE sp2_sp2_1 S1 C12 N4 N3 180.000 5.0 2 +0TE sp2_sp2_2 N1 C5 C6 N3 180.000 5.0 2 +0TE sp2_sp2_3 N3 C6 C7 C8 0.000 5.0 2 +0TE const_0 C6 C7 C8 C9 180.000 0.0 1 +0TE const_1 C7 C8 C9 C10 0.000 0.0 1 +0TE const_2 C11 C10 C9 C8 0.000 0.0 1 +0TE const_3 C9 C10 C11 N2 0.000 0.0 1 +0TE sp2_sp2_4 C2 C1 N1 C5 0.000 5.0 1 +0TE sp2_sp2_5 N1 C1 C2 C3 0.000 5.0 1 +0TE sp2_sp2_6 C6 C5 N1 C1 180.000 5.0 1 +0TE sp2_sp2_7 C1 C2 C3 C4 0.000 5.0 1 +0TE const_4 C6 C7 N2 C11 180.000 0.0 1 +0TE const_5 C10 C11 N2 C7 0.000 0.0 1 +0TE sp2_sp2_8 S1 C12 S2 C13 180.000 5.0 2 +0TE sp2_sp3_1 H9 C13 S2 C12 -60.000 20.0 3 +0TE sp2_sp2_9 C2 C3 C4 C5 0.000 5.0 1 +0TE sp2_sp2_10 C6 N3 N4 C12 180.000 5.0 2 +0TE sp2_sp2_11 C5 C6 N3 N4 180.000 5.0 2 +0TE sp2_sp2_12 C3 C4 C5 C6 180.000 5.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +0TE plan-9 CU1 0.060 +0TE plan-9 N1 0.060 +0TE plan-9 C1 0.060 +0TE plan-9 C5 0.060 +0TE plan-10 CU1 0.060 +0TE plan-10 N3 0.060 +0TE plan-10 C6 0.060 +0TE plan-10 N4 0.060 +0TE plan-1 C10 0.020 +0TE plan-1 C11 0.020 +0TE plan-1 C6 0.020 +0TE plan-1 C7 0.020 +0TE plan-1 C8 0.020 +0TE plan-1 C9 0.020 +0TE plan-1 H5 0.020 +0TE plan-1 H6 0.020 +0TE plan-1 H7 0.020 +0TE plan-1 H8 0.020 +0TE plan-1 N2 0.020 +0TE plan-2 C1 0.020 +0TE plan-2 C2 0.020 +0TE plan-2 H1 0.020 +0TE plan-2 N1 0.020 +0TE plan-3 C1 0.020 +0TE plan-3 C2 0.020 +0TE plan-3 C3 0.020 +0TE plan-3 H2 0.020 +0TE plan-4 C2 0.020 +0TE plan-4 C3 0.020 +0TE plan-4 C4 0.020 +0TE plan-4 H3 0.020 +0TE plan-5 C3 0.020 +0TE plan-5 C4 0.020 +0TE plan-5 C5 0.020 +0TE plan-5 H4 0.020 +0TE plan-6 C4 0.020 +0TE plan-6 C5 0.020 +0TE plan-6 C6 0.020 +0TE plan-6 N1 0.020 +0TE plan-7 C5 0.020 +0TE plan-7 C6 0.020 +0TE plan-7 C7 0.020 +0TE plan-7 N3 0.020 +0TE plan-8 C12 0.020 +0TE plan-8 N4 0.020 +0TE plan-8 S1 0.020 +0TE plan-8 S2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0TE ring-1 C1 NO +0TE ring-1 N1 NO +0TE ring-1 C2 NO +0TE ring-1 C3 NO +0TE ring-1 C4 NO +0TE ring-1 C5 NO +0TE ring-2 N2 YES +0TE ring-2 C7 YES +0TE ring-2 C8 YES +0TE ring-2 C9 YES +0TE ring-2 C10 YES +0TE ring-2 C11 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0TE acedrg 311 'dictionary generator' +0TE 'acedrg_database' 12 'data source' +0TE rdkit 2019.09.1 'Chemoinformatics tool' +0TE servalcat 0.4.93 'optimization tool' +0TE metalCoord 0.1.63 'metal coordination analysis' diff --git a/0/0TN.cif b/0/0TN.cif new file mode 100644 index 000000000..77ac74c0d --- /dev/null +++ b/0/0TN.cif @@ -0,0 +1,756 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +0TN 0TN "Delta-Ru(phen)2(dppz) complex" NON-POLYMER 76 50 . + +data_comp_0TN +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +0TN RU RU RU RU 0.00 4.338 23.278 4.299 +0TN C1 C1 C CR66 0 2.889 21.369 2.826 +0TN N1 N1 N NRD6 1 4.779 21.296 4.310 +0TN C2 C2 C CR16 0 1.941 23.405 2.380 +0TN N2 N2 N NRD6 1 2.874 22.709 3.014 +0TN C3 C3 C CR16 0 0.979 22.836 1.535 +0TN N3 N3 N NRD6 0 1.133 18.661 1.033 +0TN C4 C4 C CR16 0 0.991 21.480 1.342 +0TN N4 N4 N NRD6 0 3.127 17.184 2.387 +0TN C5 C5 C CR66 0 1.958 20.703 1.991 +0TN N5 N5 N NRD6 1 3.148 23.019 5.937 +0TN C6 C6 C CR66 0 2.024 19.251 1.825 +0TN C7 C7 C CR66 0 3.031 18.506 2.509 +0TN C8 C8 C CR66 0 3.989 19.199 3.370 +0TN N8 N8 N NRD6 1 5.775 23.737 5.676 +0TN C9 C9 C CR16 0 4.995 18.514 4.063 +0TN N9 N9 N NRD6 1 5.576 23.658 2.720 +0TN C10 C10 C CR66 0 3.919 20.606 3.526 +0TN C11 C11 C CR16 0 5.863 19.218 4.854 +0TN C12 C12 C CR16 0 5.716 20.608 4.946 +0TN N12 N12 N NRD6 1 3.883 25.263 4.149 +0TN C13 C13 C CR66 0 2.227 16.572 1.585 +0TN C14 C14 C CR16 0 2.277 15.162 1.414 +0TN C15 C15 C CR66 0 1.220 17.318 0.901 +0TN C16 C16 C CR16 0 0.297 16.628 0.068 +0TN C17 C17 C CR16 0 0.379 15.277 -0.069 +0TN C18 C18 C CR16 0 1.374 14.540 0.607 +0TN C19 C19 C CR66 0 3.858 23.288 7.065 +0TN C20 C20 C CR16 0 1.877 22.673 6.078 +0TN C21 C21 C CR16 0 1.232 22.571 7.319 +0TN C22 C22 C CR66 0 3.290 23.210 8.354 +0TN C23 C23 C CR16 0 4.095 23.507 9.499 +0TN C24 C24 C CR16 0 5.384 23.859 9.371 +0TN C25 C25 C CR66 0 6.003 23.951 8.084 +0TN C26 C26 C CR66 0 5.248 23.667 6.926 +0TN C27 C27 C CR16 0 7.872 24.383 6.658 +0TN C28 C28 C CR16 0 7.048 24.084 5.563 +0TN C29 C29 C CR66 0 5.511 24.976 2.395 +0TN C30 C30 C CR16 0 6.400 22.892 2.021 +0TN C31 C31 C CR16 0 7.201 23.366 0.973 +0TN C32 C32 C CR66 0 6.281 25.539 1.355 +0TN C33 C33 C CR16 0 6.163 26.935 1.067 +0TN C34 C34 C CR16 0 5.332 27.723 1.767 +0TN C35 C35 C CR66 0 4.532 27.197 2.830 +0TN C36 C36 C CR66 0 4.615 25.825 3.151 +0TN C37 C37 C CR16 0 2.921 27.423 4.582 +0TN C38 C38 C CR16 0 3.067 26.051 4.832 +0TN C41 C41 C CR16 0 1.940 22.839 8.446 +0TN C42 C42 C CR16 0 7.346 24.315 7.907 +0TN C43 C43 C CR16 0 7.137 24.683 0.647 +0TN C44 C44 C CR16 0 3.652 27.986 3.586 +0TN H1 H1 H H 0 1.924 24.337 2.507 +0TN H2 H2 H H 0 0.338 23.378 1.110 +0TN H3 H3 H H 0 0.351 21.081 0.777 +0TN H4 H4 H H 0 5.079 17.578 3.989 +0TN H5 H5 H H 0 6.546 18.778 5.328 +0TN H6 H6 H H 0 6.317 21.082 5.492 +0TN H7 H7 H H 0 2.939 14.660 1.862 +0TN H8 H8 H H 0 -0.373 17.113 -0.389 +0TN H9 H9 H H 0 -0.239 14.827 -0.624 +0TN H10 H10 H H 0 1.415 13.603 0.500 +0TN H11 H11 H H 0 1.380 22.485 5.301 +0TN H12 H12 H H 0 0.326 22.321 7.368 +0TN H13 H13 H H 0 3.710 23.453 10.357 +0TN H14 H14 H H 0 5.893 24.049 10.140 +0TN H15 H15 H H 0 8.771 24.626 6.526 +0TN H16 H16 H H 0 7.419 24.134 4.700 +0TN H17 H17 H H 0 6.450 21.978 2.241 +0TN H18 H18 H H 0 7.772 22.782 0.505 +0TN H19 H19 H H 0 6.679 27.306 0.371 +0TN H20 H20 H H 0 5.272 28.639 1.558 +0TN H21 H21 H H 0 2.328 27.942 5.096 +0TN H22 H22 H H 0 2.557 25.668 5.524 +0TN H23 H23 H H 0 1.527 22.777 9.289 +0TN H24 H24 H H 0 7.881 24.511 8.657 +0TN H25 H25 H H 0 7.666 25.023 -0.053 +0TN H26 H26 H H 0 3.570 28.905 3.401 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0TN C1 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +0TN N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +0TN C2 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +0TN N2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +0TN C3 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +0TN N3 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +0TN C4 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +0TN N4 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +0TN C5 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +0TN N5 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +0TN C6 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +0TN C7 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +0TN C8 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +0TN N8 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +0TN C9 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +0TN N9 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +0TN C10 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +0TN C11 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +0TN C12 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +0TN N12 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +0TN C13 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +0TN C14 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +0TN C15 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +0TN C16 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +0TN C17 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +0TN C18 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +0TN C19 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +0TN C20 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +0TN C21 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +0TN C22 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +0TN C23 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +0TN C24 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +0TN C25 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +0TN C26 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +0TN C27 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +0TN C28 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +0TN C29 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +0TN C30 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +0TN C31 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +0TN C32 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +0TN C33 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +0TN C34 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +0TN C35 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +0TN C36 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +0TN C37 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +0TN C38 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +0TN C41 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +0TN C42 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +0TN C43 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +0TN C44 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +0TN H1 H(C[6a]C[6a]N[6a]) +0TN H2 H(C[6a]C[6a]2) +0TN H3 H(C[6a]C[6a,6a]C[6a]) +0TN H4 H(C[6a]C[6a,6a]C[6a]) +0TN H5 H(C[6a]C[6a]2) +0TN H6 H(C[6a]C[6a]N[6a]) +0TN H7 H(C[6a]C[6a,6a]C[6a]) +0TN H8 H(C[6a]C[6a,6a]C[6a]) +0TN H9 H(C[6a]C[6a]2) +0TN H10 H(C[6a]C[6a]2) +0TN H11 H(C[6a]C[6a]N[6a]) +0TN H12 H(C[6a]C[6a]2) +0TN H13 H(C[6a]C[6a,6a]C[6a]) +0TN H14 H(C[6a]C[6a,6a]C[6a]) +0TN H15 H(C[6a]C[6a]2) +0TN H16 H(C[6a]C[6a]N[6a]) +0TN H17 H(C[6a]C[6a]N[6a]) +0TN H18 H(C[6a]C[6a]2) +0TN H19 H(C[6a]C[6a,6a]C[6a]) +0TN H20 H(C[6a]C[6a,6a]C[6a]) +0TN H21 H(C[6a]C[6a]2) +0TN H22 H(C[6a]C[6a]N[6a]) +0TN H23 H(C[6a]C[6a,6a]C[6a]) +0TN H24 H(C[6a]C[6a,6a]C[6a]) +0TN H25 H(C[6a]C[6a,6a]C[6a]) +0TN H26 H(C[6a]C[6a,6a]C[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +0TN N12 RU SINGLE n 2.07 0.06 2.07 0.06 +0TN N1 RU SINGLE n 2.07 0.06 2.07 0.06 +0TN N9 RU SINGLE n 2.07 0.06 2.07 0.06 +0TN RU N2 SINGLE n 2.07 0.06 2.07 0.06 +0TN RU N5 SINGLE n 2.07 0.06 2.07 0.06 +0TN RU N8 SINGLE n 2.07 0.06 2.07 0.06 +0TN C14 C18 SINGLE y 1.361 0.0106 1.361 0.0106 +0TN C17 C18 DOUBLE y 1.410 0.0124 1.410 0.0124 +0TN C13 C14 DOUBLE y 1.422 0.0100 1.422 0.0100 +0TN C16 C17 SINGLE y 1.361 0.0106 1.361 0.0106 +0TN N4 C13 SINGLE y 1.353 0.0100 1.353 0.0100 +0TN C13 C15 SINGLE y 1.430 0.0100 1.430 0.0100 +0TN C37 C44 DOUBLE y 1.357 0.0130 1.357 0.0130 +0TN C35 C44 SINGLE y 1.402 0.0145 1.402 0.0145 +0TN C34 C35 SINGLE y 1.430 0.0157 1.430 0.0157 +0TN C33 C34 DOUBLE y 1.341 0.0158 1.341 0.0158 +0TN N4 C7 DOUBLE y 1.329 0.0100 1.329 0.0100 +0TN C15 C16 DOUBLE y 1.422 0.0100 1.422 0.0100 +0TN C37 C38 SINGLE y 1.402 0.0103 1.402 0.0103 +0TN C9 C11 DOUBLE y 1.369 0.0100 1.369 0.0100 +0TN C8 C9 SINGLE y 1.398 0.0100 1.398 0.0100 +0TN C35 C36 DOUBLE y 1.411 0.0106 1.411 0.0106 +0TN C32 C33 SINGLE y 1.430 0.0157 1.430 0.0157 +0TN N3 C15 SINGLE y 1.353 0.0100 1.353 0.0100 +0TN C11 C12 SINGLE y 1.402 0.0103 1.402 0.0103 +0TN C7 C8 SINGLE y 1.460 0.0100 1.460 0.0100 +0TN C6 C7 SINGLE y 1.425 0.0100 1.425 0.0100 +0TN C8 C10 DOUBLE y 1.416 0.0200 1.416 0.0200 +0TN N3 C6 DOUBLE y 1.329 0.0100 1.329 0.0100 +0TN N12 C38 DOUBLE y 1.325 0.0104 1.325 0.0104 +0TN N12 C36 SINGLE y 1.358 0.0123 1.358 0.0123 +0TN C29 C36 SINGLE y 1.445 0.0118 1.445 0.0118 +0TN C29 C32 SINGLE y 1.411 0.0106 1.411 0.0106 +0TN C32 C43 DOUBLE y 1.402 0.0145 1.402 0.0145 +0TN N1 C12 DOUBLE y 1.325 0.0104 1.325 0.0104 +0TN C5 C6 SINGLE y 1.460 0.0100 1.460 0.0100 +0TN N1 C10 SINGLE y 1.352 0.0100 1.352 0.0100 +0TN C1 C10 SINGLE y 1.452 0.0200 1.452 0.0200 +0TN N9 C29 DOUBLE y 1.358 0.0123 1.358 0.0123 +0TN C31 C43 SINGLE y 1.357 0.0130 1.357 0.0130 +0TN C1 C5 DOUBLE y 1.416 0.0200 1.416 0.0200 +0TN C4 C5 SINGLE y 1.398 0.0100 1.398 0.0100 +0TN C1 N2 SINGLE y 1.352 0.0100 1.352 0.0100 +0TN N9 C30 SINGLE y 1.325 0.0104 1.325 0.0104 +0TN C3 C4 DOUBLE y 1.369 0.0100 1.369 0.0100 +0TN C30 C31 DOUBLE y 1.402 0.0103 1.402 0.0103 +0TN C2 N2 DOUBLE y 1.325 0.0104 1.325 0.0104 +0TN C2 C3 SINGLE y 1.402 0.0103 1.402 0.0103 +0TN N5 C20 DOUBLE y 1.325 0.0104 1.325 0.0104 +0TN C20 C21 SINGLE y 1.402 0.0103 1.402 0.0103 +0TN N5 C19 SINGLE y 1.358 0.0123 1.358 0.0123 +0TN N8 C28 DOUBLE y 1.325 0.0104 1.325 0.0104 +0TN N8 C26 SINGLE y 1.358 0.0123 1.358 0.0123 +0TN C27 C28 SINGLE y 1.402 0.0103 1.402 0.0103 +0TN C21 C41 DOUBLE y 1.357 0.0130 1.357 0.0130 +0TN C19 C26 DOUBLE y 1.445 0.0118 1.445 0.0118 +0TN C19 C22 SINGLE y 1.411 0.0106 1.411 0.0106 +0TN C25 C26 SINGLE y 1.411 0.0106 1.411 0.0106 +0TN C27 C42 DOUBLE y 1.357 0.0130 1.357 0.0130 +0TN C22 C41 SINGLE y 1.402 0.0145 1.402 0.0145 +0TN C22 C23 DOUBLE y 1.430 0.0157 1.430 0.0157 +0TN C25 C42 SINGLE y 1.402 0.0145 1.402 0.0145 +0TN C24 C25 DOUBLE y 1.430 0.0157 1.430 0.0157 +0TN C23 C24 SINGLE y 1.341 0.0158 1.341 0.0158 +0TN C2 H1 SINGLE n 1.085 0.0150 0.942 0.0200 +0TN C3 H2 SINGLE n 1.085 0.0150 0.941 0.0183 +0TN C4 H3 SINGLE n 1.085 0.0150 0.943 0.0165 +0TN C9 H4 SINGLE n 1.085 0.0150 0.943 0.0165 +0TN C11 H5 SINGLE n 1.085 0.0150 0.941 0.0183 +0TN C12 H6 SINGLE n 1.085 0.0150 0.942 0.0200 +0TN C14 H7 SINGLE n 1.085 0.0150 0.944 0.0200 +0TN C16 H8 SINGLE n 1.085 0.0150 0.944 0.0200 +0TN C17 H9 SINGLE n 1.085 0.0150 0.944 0.0200 +0TN C18 H10 SINGLE n 1.085 0.0150 0.944 0.0200 +0TN C20 H11 SINGLE n 1.085 0.0150 0.942 0.0200 +0TN C21 H12 SINGLE n 1.085 0.0150 0.941 0.0183 +0TN C23 H13 SINGLE n 1.085 0.0150 0.942 0.0181 +0TN C24 H14 SINGLE n 1.085 0.0150 0.942 0.0181 +0TN C27 H15 SINGLE n 1.085 0.0150 0.941 0.0183 +0TN C28 H16 SINGLE n 1.085 0.0150 0.942 0.0200 +0TN C30 H17 SINGLE n 1.085 0.0150 0.942 0.0200 +0TN C31 H18 SINGLE n 1.085 0.0150 0.941 0.0183 +0TN C33 H19 SINGLE n 1.085 0.0150 0.942 0.0181 +0TN C34 H20 SINGLE n 1.085 0.0150 0.942 0.0181 +0TN C37 H21 SINGLE n 1.085 0.0150 0.941 0.0183 +0TN C38 H22 SINGLE n 1.085 0.0150 0.942 0.0200 +0TN C41 H23 SINGLE n 1.085 0.0150 0.941 0.0175 +0TN C42 H24 SINGLE n 1.085 0.0150 0.941 0.0175 +0TN C43 H25 SINGLE n 1.085 0.0150 0.941 0.0175 +0TN C44 H26 SINGLE n 1.085 0.0150 0.941 0.0175 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +0TN RU N12 C38 121.2295 5.0 +0TN RU N12 C36 121.2295 5.0 +0TN RU N1 C12 121.4075 5.0 +0TN RU N1 C10 121.4075 5.0 +0TN RU N9 C29 121.2295 5.0 +0TN RU N9 C30 121.2295 5.0 +0TN RU N2 C1 121.4075 5.0 +0TN RU N2 C2 121.4075 5.0 +0TN RU N5 C20 121.2295 5.0 +0TN RU N5 C19 121.2295 5.0 +0TN RU N8 C28 121.2295 5.0 +0TN RU N8 C26 121.2295 5.0 +0TN C10 C1 C5 119.954 1.50 +0TN C10 C1 N2 117.460 1.50 +0TN C5 C1 N2 122.586 1.50 +0TN C12 N1 C10 117.185 1.50 +0TN N2 C2 C3 124.071 1.50 +0TN N2 C2 H1 117.760 1.50 +0TN C3 C2 H1 118.169 1.50 +0TN C1 N2 C2 117.185 1.50 +0TN C4 C3 C2 118.678 1.50 +0TN C4 C3 H2 120.851 1.50 +0TN C2 C3 H2 120.472 1.50 +0TN C15 N3 C6 116.796 1.50 +0TN C5 C4 C3 119.240 1.50 +0TN C5 C4 H3 120.369 1.50 +0TN C3 C4 H3 120.391 1.50 +0TN C13 N4 C7 116.796 1.50 +0TN C6 C5 C1 120.424 1.50 +0TN C6 C5 C4 121.337 1.50 +0TN C1 C5 C4 118.239 1.50 +0TN C20 N5 C19 117.541 1.50 +0TN C7 C6 N3 121.811 1.50 +0TN C7 C6 C5 119.623 1.50 +0TN N3 C6 C5 118.567 1.50 +0TN N4 C7 C8 118.567 1.50 +0TN N4 C7 C6 121.811 1.50 +0TN C8 C7 C6 119.623 1.50 +0TN C9 C8 C7 121.337 1.50 +0TN C9 C8 C10 118.239 1.50 +0TN C7 C8 C10 120.424 1.50 +0TN C28 N8 C26 117.541 1.50 +0TN C11 C9 C8 119.240 1.50 +0TN C11 C9 H4 120.391 1.50 +0TN C8 C9 H4 120.369 1.50 +0TN C29 N9 C30 117.541 1.50 +0TN C8 C10 N1 122.586 1.50 +0TN C8 C10 C1 119.954 1.50 +0TN N1 C10 C1 117.460 1.50 +0TN C9 C11 C12 118.678 1.50 +0TN C9 C11 H5 120.850 1.50 +0TN C12 C11 H5 120.472 1.50 +0TN C11 C12 N1 124.071 1.50 +0TN C11 C12 H6 118.169 1.50 +0TN N1 C12 H6 117.760 1.50 +0TN C38 N12 C36 117.541 1.50 +0TN C14 C13 N4 119.544 1.50 +0TN C14 C13 C15 119.062 1.50 +0TN N4 C13 C15 121.394 1.50 +0TN C18 C14 C13 120.142 1.50 +0TN C18 C14 H7 120.207 1.50 +0TN C13 C14 H7 119.652 1.53 +0TN C13 C15 C16 119.062 1.50 +0TN C13 C15 N3 121.394 1.50 +0TN C16 C15 N3 119.544 1.50 +0TN C17 C16 C15 120.142 1.50 +0TN C17 C16 H8 120.207 1.50 +0TN C15 C16 H8 119.652 1.53 +0TN C18 C17 C16 120.796 1.50 +0TN C18 C17 H9 119.683 1.50 +0TN C16 C17 H9 119.521 1.50 +0TN C14 C18 C17 120.796 1.50 +0TN C14 C18 H10 119.521 1.50 +0TN C17 C18 H10 119.683 1.50 +0TN N5 C19 C26 118.538 1.50 +0TN N5 C19 C22 122.294 1.50 +0TN C26 C19 C22 119.168 1.50 +0TN N5 C20 C21 124.025 1.50 +0TN N5 C20 H11 117.783 1.50 +0TN C21 C20 H11 118.192 1.50 +0TN C20 C21 C41 118.847 1.50 +0TN C20 C21 H12 120.469 1.50 +0TN C41 C21 H12 120.684 1.50 +0TN C19 C22 C41 117.382 1.50 +0TN C19 C22 C23 119.665 1.50 +0TN C41 C22 C23 122.953 1.50 +0TN C22 C23 C24 121.167 1.50 +0TN C22 C23 H13 119.198 1.50 +0TN C24 C23 H13 119.635 1.50 +0TN C25 C24 C23 121.167 1.50 +0TN C25 C24 H14 119.198 1.50 +0TN C23 C24 H14 119.635 1.50 +0TN C26 C25 C42 117.382 1.50 +0TN C26 C25 C24 119.665 1.50 +0TN C42 C25 C24 122.953 1.50 +0TN N8 C26 C19 118.538 1.50 +0TN N8 C26 C25 122.294 1.50 +0TN C19 C26 C25 119.168 1.50 +0TN C28 C27 C42 118.847 1.50 +0TN C28 C27 H15 120.469 1.50 +0TN C42 C27 H15 120.684 1.50 +0TN N8 C28 C27 124.025 1.50 +0TN N8 C28 H16 117.783 1.50 +0TN C27 C28 H16 118.192 1.50 +0TN C36 C29 C32 119.168 1.50 +0TN C36 C29 N9 118.538 1.50 +0TN C32 C29 N9 122.294 1.50 +0TN N9 C30 C31 124.025 1.50 +0TN N9 C30 H17 117.783 1.50 +0TN C31 C30 H17 118.192 1.50 +0TN C43 C31 C30 118.847 1.50 +0TN C43 C31 H18 120.684 1.50 +0TN C30 C31 H18 120.469 1.50 +0TN C33 C32 C29 119.660 1.50 +0TN C33 C32 C43 122.953 1.50 +0TN C29 C32 C43 117.387 1.50 +0TN C34 C33 C32 121.167 1.50 +0TN C34 C33 H19 119.635 1.50 +0TN C32 C33 H19 119.198 1.50 +0TN C35 C34 C33 121.167 1.50 +0TN C35 C34 H20 119.198 1.50 +0TN C33 C34 H20 119.635 1.50 +0TN C44 C35 C34 122.948 1.50 +0TN C44 C35 C36 117.387 1.50 +0TN C34 C35 C36 119.665 1.50 +0TN C35 C36 N12 122.294 1.50 +0TN C35 C36 C29 119.168 1.50 +0TN N12 C36 C29 118.538 1.50 +0TN C44 C37 C38 118.847 1.50 +0TN C44 C37 H21 120.684 1.50 +0TN C38 C37 H21 120.469 1.50 +0TN C37 C38 N12 124.025 1.50 +0TN C37 C38 H22 118.192 1.50 +0TN N12 C38 H22 117.783 1.50 +0TN C21 C41 C22 119.906 1.50 +0TN C21 C41 H23 120.215 1.50 +0TN C22 C41 H23 119.879 1.50 +0TN C27 C42 C25 119.906 1.50 +0TN C27 C42 H24 120.215 1.50 +0TN C25 C42 H24 119.879 1.50 +0TN C32 C43 C31 119.906 1.50 +0TN C32 C43 H25 119.879 1.50 +0TN C31 C43 H25 120.215 1.50 +0TN C37 C44 C35 119.906 1.50 +0TN C37 C44 H26 120.215 1.50 +0TN C35 C44 H26 119.879 1.50 +0TN N1 RU N2 90.0 2.69 +0TN N1 RU N5 90.0 2.69 +0TN N1 RU N9 90.0 2.69 +0TN N1 RU N12 180.0 3.12 +0TN N1 RU N8 90.0 2.69 +0TN N2 RU N5 90.0 2.69 +0TN N2 RU N9 90.0 2.69 +0TN N2 RU N12 90.0 2.69 +0TN N2 RU N8 180.0 3.12 +0TN N5 RU N9 180.0 3.12 +0TN N5 RU N12 90.0 2.69 +0TN N5 RU N8 90.0 2.69 +0TN N9 RU N12 90.0 2.69 +0TN N9 RU N8 90.0 2.69 +0TN N12 RU N8 90.0 2.69 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +0TN const_0 C5 C1 C10 C8 0.000 0.0 1 +0TN const_1 C10 C1 N2 C2 180.000 0.0 1 +0TN const_2 C10 C1 C5 C6 0.000 0.0 1 +0TN const_3 N3 C6 C7 N4 0.000 0.0 1 +0TN const_4 N4 C7 C8 C9 0.000 0.0 1 +0TN const_5 C7 C8 C9 C11 180.000 0.0 1 +0TN const_6 N1 C10 C8 C9 0.000 0.0 1 +0TN const_7 C19 C26 N8 C28 180.000 0.0 1 +0TN const_8 C27 C28 N8 C26 0.000 0.0 1 +0TN const_9 C12 C11 C9 C8 0.000 0.0 1 +0TN const_10 C36 C29 N9 C30 180.000 0.0 1 +0TN const_11 C31 C30 N9 C29 0.000 0.0 1 +0TN const_12 C9 C11 C12 N1 0.000 0.0 1 +0TN const_13 C35 C36 N12 C38 0.000 0.0 1 +0TN const_14 C37 C38 N12 C36 0.000 0.0 1 +0TN const_15 C8 C10 N1 C12 0.000 0.0 1 +0TN const_16 C11 C12 N1 C10 0.000 0.0 1 +0TN const_17 N4 C13 C14 C18 180.000 0.0 1 +0TN const_18 C14 C13 C15 C16 0.000 0.0 1 +0TN const_19 C13 C14 C18 C17 0.000 0.0 1 +0TN const_20 C13 C15 C16 C17 0.000 0.0 1 +0TN const_21 C15 C16 C17 C18 0.000 0.0 1 +0TN const_22 C16 C17 C18 C14 0.000 0.0 1 +0TN const_23 N5 C19 C22 C41 0.000 0.0 1 +0TN const_24 N5 C19 C26 N8 0.000 0.0 1 +0TN const_25 N5 C20 C21 C41 0.000 0.0 1 +0TN const_26 C20 C21 C41 C22 0.000 0.0 1 +0TN const_27 C19 C22 C23 C24 0.000 0.0 1 +0TN const_28 C19 C22 C41 C21 0.000 0.0 1 +0TN const_29 C3 C2 N2 C1 0.000 0.0 1 +0TN const_30 N2 C2 C3 C4 0.000 0.0 1 +0TN const_31 C22 C23 C24 C25 0.000 0.0 1 +0TN const_32 C23 C24 C25 C26 0.000 0.0 1 +0TN const_33 C42 C25 C26 N8 0.000 0.0 1 +0TN const_34 C26 C25 C42 C27 0.000 0.0 1 +0TN const_35 C42 C27 C28 N8 0.000 0.0 1 +0TN const_36 C28 C27 C42 C25 0.000 0.0 1 +0TN const_37 C36 C29 C32 C33 0.000 0.0 1 +0TN const_38 C32 C29 C36 C35 0.000 0.0 1 +0TN const_39 N9 C30 C31 C43 0.000 0.0 1 +0TN const_40 C30 C31 C43 C32 0.000 0.0 1 +0TN const_41 C29 C32 C33 C34 0.000 0.0 1 +0TN const_42 C33 C32 C43 C31 180.000 0.0 1 +0TN const_43 C32 C33 C34 C35 0.000 0.0 1 +0TN const_44 C33 C34 C35 C44 180.000 0.0 1 +0TN const_45 C44 C35 C36 N12 0.000 0.0 1 +0TN const_46 C34 C35 C44 C37 180.000 0.0 1 +0TN const_47 C44 C37 C38 N12 0.000 0.0 1 +0TN const_48 C38 C37 C44 C35 0.000 0.0 1 +0TN const_49 C2 C3 C4 C5 0.000 0.0 1 +0TN const_50 C7 C6 N3 C15 0.000 0.0 1 +0TN const_51 C13 C15 N3 C6 0.000 0.0 1 +0TN const_52 C3 C4 C5 C6 180.000 0.0 1 +0TN const_53 C8 C7 N4 C13 180.000 0.0 1 +0TN const_54 C14 C13 N4 C7 180.000 0.0 1 +0TN const_55 C1 C5 C6 C7 0.000 0.0 1 +0TN const_56 C26 C19 N5 C20 180.000 0.0 1 +0TN const_57 C21 C20 N5 C19 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +0TN plan-12 RU 0.060 +0TN plan-12 N12 0.060 +0TN plan-12 C38 0.060 +0TN plan-12 C36 0.060 +0TN plan-13 RU 0.060 +0TN plan-13 N1 0.060 +0TN plan-13 C12 0.060 +0TN plan-13 C10 0.060 +0TN plan-14 RU 0.060 +0TN plan-14 N9 0.060 +0TN plan-14 C29 0.060 +0TN plan-14 C30 0.060 +0TN plan-15 RU 0.060 +0TN plan-15 N2 0.060 +0TN plan-15 C1 0.060 +0TN plan-15 C2 0.060 +0TN plan-16 RU 0.060 +0TN plan-16 N5 0.060 +0TN plan-16 C20 0.060 +0TN plan-16 C19 0.060 +0TN plan-17 RU 0.060 +0TN plan-17 N8 0.060 +0TN plan-17 C28 0.060 +0TN plan-17 C26 0.060 +0TN plan-1 C1 0.020 +0TN plan-1 C10 0.020 +0TN plan-1 C4 0.020 +0TN plan-1 C5 0.020 +0TN plan-1 C6 0.020 +0TN plan-1 C7 0.020 +0TN plan-1 C8 0.020 +0TN plan-1 C9 0.020 +0TN plan-1 N1 0.020 +0TN plan-1 N2 0.020 +0TN plan-1 N3 0.020 +0TN plan-1 N4 0.020 +0TN plan-2 C1 0.020 +0TN plan-2 C10 0.020 +0TN plan-2 C2 0.020 +0TN plan-2 C3 0.020 +0TN plan-2 C4 0.020 +0TN plan-2 C5 0.020 +0TN plan-2 C6 0.020 +0TN plan-2 H1 0.020 +0TN plan-2 H2 0.020 +0TN plan-2 H3 0.020 +0TN plan-2 N2 0.020 +0TN plan-3 C13 0.020 +0TN plan-3 C14 0.020 +0TN plan-3 C15 0.020 +0TN plan-3 C16 0.020 +0TN plan-3 C5 0.020 +0TN plan-3 C6 0.020 +0TN plan-3 C7 0.020 +0TN plan-3 C8 0.020 +0TN plan-3 N3 0.020 +0TN plan-3 N4 0.020 +0TN plan-4 C1 0.020 +0TN plan-4 C10 0.020 +0TN plan-4 C11 0.020 +0TN plan-4 C12 0.020 +0TN plan-4 C7 0.020 +0TN plan-4 C8 0.020 +0TN plan-4 C9 0.020 +0TN plan-4 H4 0.020 +0TN plan-4 H5 0.020 +0TN plan-4 H6 0.020 +0TN plan-4 N1 0.020 +0TN plan-5 C19 0.020 +0TN plan-5 C24 0.020 +0TN plan-5 C25 0.020 +0TN plan-5 C26 0.020 +0TN plan-5 C27 0.020 +0TN plan-5 C28 0.020 +0TN plan-5 C42 0.020 +0TN plan-5 H15 0.020 +0TN plan-5 H16 0.020 +0TN plan-5 H24 0.020 +0TN plan-5 N8 0.020 +0TN plan-6 C29 0.020 +0TN plan-6 C30 0.020 +0TN plan-6 C31 0.020 +0TN plan-6 C32 0.020 +0TN plan-6 C33 0.020 +0TN plan-6 C36 0.020 +0TN plan-6 C43 0.020 +0TN plan-6 H17 0.020 +0TN plan-6 H18 0.020 +0TN plan-6 H25 0.020 +0TN plan-6 N9 0.020 +0TN plan-7 C29 0.020 +0TN plan-7 C34 0.020 +0TN plan-7 C35 0.020 +0TN plan-7 C36 0.020 +0TN plan-7 C37 0.020 +0TN plan-7 C38 0.020 +0TN plan-7 C44 0.020 +0TN plan-7 H21 0.020 +0TN plan-7 H22 0.020 +0TN plan-7 H26 0.020 +0TN plan-7 N12 0.020 +0TN plan-8 C13 0.020 +0TN plan-8 C14 0.020 +0TN plan-8 C15 0.020 +0TN plan-8 C16 0.020 +0TN plan-8 C17 0.020 +0TN plan-8 C18 0.020 +0TN plan-8 H10 0.020 +0TN plan-8 H7 0.020 +0TN plan-8 H8 0.020 +0TN plan-8 H9 0.020 +0TN plan-8 N3 0.020 +0TN plan-8 N4 0.020 +0TN plan-9 C19 0.020 +0TN plan-9 C20 0.020 +0TN plan-9 C21 0.020 +0TN plan-9 C22 0.020 +0TN plan-9 C23 0.020 +0TN plan-9 C26 0.020 +0TN plan-9 C41 0.020 +0TN plan-9 H11 0.020 +0TN plan-9 H12 0.020 +0TN plan-9 H23 0.020 +0TN plan-9 N5 0.020 +0TN plan-10 C19 0.020 +0TN plan-10 C22 0.020 +0TN plan-10 C23 0.020 +0TN plan-10 C24 0.020 +0TN plan-10 C25 0.020 +0TN plan-10 C26 0.020 +0TN plan-10 C41 0.020 +0TN plan-10 C42 0.020 +0TN plan-10 H13 0.020 +0TN plan-10 H14 0.020 +0TN plan-10 N5 0.020 +0TN plan-10 N8 0.020 +0TN plan-11 C29 0.020 +0TN plan-11 C32 0.020 +0TN plan-11 C33 0.020 +0TN plan-11 C34 0.020 +0TN plan-11 C35 0.020 +0TN plan-11 C36 0.020 +0TN plan-11 C43 0.020 +0TN plan-11 C44 0.020 +0TN plan-11 H19 0.020 +0TN plan-11 H20 0.020 +0TN plan-11 N12 0.020 +0TN plan-11 N9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0TN ring-1 C1 YES +0TN ring-1 C5 YES +0TN ring-1 C6 YES +0TN ring-1 C7 YES +0TN ring-1 C8 YES +0TN ring-1 C10 YES +0TN ring-2 C1 YES +0TN ring-2 C2 YES +0TN ring-2 N2 YES +0TN ring-2 C3 YES +0TN ring-2 C4 YES +0TN ring-2 C5 YES +0TN ring-3 N3 YES +0TN ring-3 N4 YES +0TN ring-3 C6 YES +0TN ring-3 C7 YES +0TN ring-3 C13 YES +0TN ring-3 C15 YES +0TN ring-4 N1 YES +0TN ring-4 C8 YES +0TN ring-4 C9 YES +0TN ring-4 C10 YES +0TN ring-4 C11 YES +0TN ring-4 C12 YES +0TN ring-5 N8 YES +0TN ring-5 C25 YES +0TN ring-5 C26 YES +0TN ring-5 C27 YES +0TN ring-5 C28 YES +0TN ring-5 C42 YES +0TN ring-6 N9 YES +0TN ring-6 C29 YES +0TN ring-6 C30 YES +0TN ring-6 C31 YES +0TN ring-6 C32 YES +0TN ring-6 C43 YES +0TN ring-7 N12 YES +0TN ring-7 C35 YES +0TN ring-7 C36 YES +0TN ring-7 C37 YES +0TN ring-7 C38 YES +0TN ring-7 C44 YES +0TN ring-8 C13 YES +0TN ring-8 C14 YES +0TN ring-8 C15 YES +0TN ring-8 C16 YES +0TN ring-8 C17 YES +0TN ring-8 C18 YES +0TN ring-9 N5 YES +0TN ring-9 C19 YES +0TN ring-9 C20 YES +0TN ring-9 C21 YES +0TN ring-9 C22 YES +0TN ring-9 C41 YES +0TN ring-10 C19 YES +0TN ring-10 C22 YES +0TN ring-10 C23 YES +0TN ring-10 C24 YES +0TN ring-10 C25 YES +0TN ring-10 C26 YES +0TN ring-11 C29 YES +0TN ring-11 C32 YES +0TN ring-11 C33 YES +0TN ring-11 C34 YES +0TN ring-11 C35 YES +0TN ring-11 C36 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0TN acedrg 311 'dictionary generator' +0TN 'acedrg_database' 12 'data source' +0TN rdkit 2019.09.1 'Chemoinformatics tool' +0TN servalcat 0.4.93 'optimization tool' +0TN metalCoord 0.1.63 'metal coordination analysis' diff --git a/0/0UE.cif b/0/0UE.cif index e3bfaad10..a9fa8c2b9 100644 --- a/0/0UE.cif +++ b/0/0UE.cif @@ -7,202 +7,293 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0UE 0UE 'Ferrioxamine B ' NON-POLYMER 85 40 . +0UE 0UE "Ferrioxamine B" NON-POLYMER 84 39 . data_comp_0UE loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0UE FE FE FE 0 31.454 22.217 35.766 -0UE O11 O O2 0.000 33.187 21.313 36.062 -0UE O12 O O2 0.000 32.460 23.579 36.910 -0UE O21 O O2 0.000 32.044 22.937 34.031 -0UE O22 O O2 0.000 29.972 23.552 35.368 -0UE O31 O O2 0.000 30.314 21.565 37.252 -0UE O32 O O2 0.000 30.669 20.543 34.932 -0UE N11 N N 0.000 34.141 22.150 36.603 -0UE C11 C CR5 0.000 33.726 23.327 37.024 -0UE C12 C CH2 0.000 34.576 24.394 37.655 -0UE C13 C CH2 0.000 35.855 24.811 36.932 -0UE C14 C C 0.000 35.725 25.973 35.956 -0UE O13 O O 0.000 35.897 27.141 36.358 -0UE N12 N NH2 0.000 35.448 25.635 34.723 -0UE C15 C CH2 0.000 35.295 26.598 33.640 -0UE C16 C CH2 0.000 33.888 27.180 33.588 -0UE C18 C CH2 0.000 32.791 25.280 32.315 -0UE C17 C CH2 0.000 32.770 26.165 33.543 -0UE C19 C CH2 0.000 31.571 24.359 32.208 -0UE N21 N N 0.000 31.165 23.854 33.507 -0UE C21 C CR5 0.000 30.112 24.136 34.235 -0UE C22 C CH2 0.000 29.075 25.110 33.790 -0UE C23 C CH2 0.000 27.805 24.417 33.286 -0UE C24 C C 0.000 26.907 23.967 34.423 -0UE O23 O O 0.000 26.440 24.784 35.213 -0UE N22 N NH2 0.000 26.662 22.653 34.499 -0UE C25 C CH2 0.000 25.815 22.029 35.514 -0UE C26 C CH2 0.000 26.542 21.198 36.536 -0UE C27 C CH2 0.000 27.221 21.916 37.688 -0UE C28 C CH2 0.000 27.916 21.010 38.619 -0UE C29 C CH2 0.000 28.758 19.874 37.961 -0UE N31 N N 0.000 29.641 20.415 36.920 -0UE C31 C CR5 0.000 29.864 19.929 35.705 -0UE C32 C CH3 0.000 29.183 18.679 35.236 -0UE C39 C CH2 0.000 35.468 21.517 36.580 -0UE C40 C CH2 0.000 35.720 20.855 35.242 -0UE C41 C CH2 0.000 35.971 19.345 35.321 -0UE C42 C CH2 0.000 35.568 18.583 34.071 -0UE C43 C CH2 0.000 36.321 17.276 33.984 -0UE N44 N NT 0.000 36.415 16.596 35.296 -0UE H2 H H 0.000 34.867 24.033 38.653 -0UE H3 H H 0.000 33.950 25.293 37.758 -0UE H4 H H 0.000 36.223 23.940 36.370 -0UE H5 H H 0.000 36.595 25.094 37.695 -0UE H6 H H 0.000 35.335 24.664 34.512 -0UE H7 H H 0.000 35.507 26.095 32.685 -0UE H8 H H 0.000 36.013 27.418 33.790 -0UE H9 H H 0.000 33.813 27.808 32.688 -0UE H10 H H 0.000 33.745 27.803 34.483 -0UE H11 H H 0.000 33.697 24.657 32.350 -0UE H12 H H 0.000 32.822 25.922 31.423 -0UE H13 H H 0.000 31.812 26.705 33.564 -0UE H14 H H 0.000 32.849 25.524 34.433 -0UE H15 H H 0.000 30.736 24.923 31.768 -0UE H16 H H 0.000 31.822 23.508 31.557 -0UE H18 H H 0.000 29.491 25.722 32.976 -0UE H19 H H 0.000 28.811 25.758 34.639 -0UE H20 H H 0.000 27.246 25.120 32.651 -0UE H21 H H 0.000 28.094 23.537 32.693 -0UE H22 H H 0.000 27.087 22.059 33.816 -0UE H23 H H 0.000 25.277 22.828 36.046 -0UE H24 H H 0.000 25.091 21.379 35.000 -0UE H25 H H 0.000 25.810 20.501 36.971 -0UE H26 H H 0.000 27.318 20.629 36.003 -0UE H27 H H 0.000 27.957 22.620 37.273 -0UE H28 H H 0.000 26.457 22.473 38.250 -0UE H29 H H 0.000 28.594 21.617 39.238 -0UE H30 H H 0.000 27.157 20.539 39.261 -0UE H31 H H 0.000 28.078 19.137 37.510 -0UE H32 H H 0.000 29.369 19.385 38.734 -0UE H34 H H 0.000 29.501 18.451 34.208 -0UE H35 H H 0.000 29.455 17.843 35.897 -0UE H36 H H 0.000 28.093 18.825 35.259 -0UE H37 H H 0.000 35.520 20.758 37.374 -0UE H38 H H 0.000 36.237 22.284 36.754 -0UE H39 H H 0.000 36.602 21.327 34.785 -0UE H40 H H 0.000 34.841 21.025 34.603 -0UE H41 H H 0.000 35.398 18.944 36.170 -0UE H42 H H 0.000 37.045 19.182 35.494 -0UE H43 H H 0.000 35.798 19.193 33.185 -0UE H44 H H 0.000 34.488 18.377 34.105 -0UE H45 H H 0.000 35.799 16.613 33.278 -0UE H46 H H 0.000 37.338 17.477 33.615 -0UE H47 H H 0.000 36.919 15.739 35.192 -0UE H48 H H 0.000 36.894 17.188 35.944 +0UE FE FE FE FE 3.00 31.513 22.240 35.609 +0UE O11 O11 O OC -1 33.164 21.204 35.846 +0UE O12 O12 O O 0 32.698 23.700 36.395 +0UE O21 O21 O OC -1 31.972 22.827 33.787 +0UE O22 O22 O O 0 29.975 23.433 35.337 +0UE O31 O31 O OC -1 30.683 21.534 37.312 +0UE O32 O32 O O 0 30.519 20.710 34.833 +0UE N11 N11 N NH0 0 34.009 21.920 36.540 +0UE C11 C11 C C 0 33.738 23.224 36.803 +0UE C12 C12 C CH2 0 34.680 24.095 37.610 +0UE C13 C13 C CH2 0 35.837 24.658 36.821 +0UE C14 C14 C C 0 35.505 25.880 35.988 +0UE O13 O13 O O 0 35.336 26.981 36.531 +0UE N12 N12 N NH1 0 35.454 25.738 34.651 +0UE C15 C15 C CH2 0 35.327 26.795 33.651 +0UE C16 C16 C CH2 0 33.888 27.284 33.408 +0UE C18 C18 C CH2 0 32.747 25.260 32.217 +0UE C17 C17 C CH2 0 32.750 26.263 33.374 +0UE C19 C19 C CH2 0 31.535 24.305 32.167 +0UE N21 N21 N NH0 0 31.110 23.752 33.459 +0UE C21 C21 C C 0 30.063 24.023 34.280 +0UE C22 C22 C CH2 0 29.003 25.044 33.926 +0UE C23 C23 C CH2 0 27.781 24.433 33.281 +0UE C24 C24 C C 0 26.697 24.045 34.266 +0UE O23 O23 O O 0 25.937 24.912 34.722 +0UE N22 N22 N NH1 0 26.586 22.748 34.615 +0UE C25 C25 C CH2 0 25.656 22.150 35.572 +0UE C26 C26 C CH2 0 26.326 21.198 36.573 +0UE C27 C27 C CH2 0 27.302 21.854 37.551 +0UE C28 C28 C CH2 0 27.956 20.948 38.599 +0UE C29 C29 C CH2 0 29.161 20.081 38.145 +0UE N31 N31 N NH0 0 29.928 20.521 36.973 +0UE C31 C31 C C 0 29.925 20.067 35.697 +0UE C32 C32 C CH3 0 29.263 18.752 35.316 +0UE C39 C39 C CH2 0 35.124 21.037 36.900 +0UE C40 C40 C CH2 0 36.182 20.906 35.778 +0UE C41 C41 C CH2 0 36.576 19.474 35.401 +0UE C42 C42 C CH2 0 35.714 18.797 34.331 +0UE C43 C43 C CH2 0 36.111 17.365 34.013 +0UE N44 N44 N N32 0 35.599 16.356 34.952 +0UE H2 H2 H H 0 34.170 24.841 37.984 +0UE H3 H3 H H 0 35.033 23.581 38.363 +0UE H4 H4 H H 0 36.549 24.897 37.447 +0UE H5 H5 H H 0 36.189 23.958 36.236 +0UE H6 H6 H H 0 35.482 24.930 34.312 +0UE H7 H7 H H 0 35.872 27.560 33.932 +0UE H8 H8 H H 0 35.692 26.470 32.803 +0UE H9 H9 H H 0 33.670 27.942 34.105 +0UE H10 H10 H H 0 33.873 27.776 32.558 +0UE H11 H11 H H 0 32.781 25.757 31.371 +0UE H12 H12 H H 0 33.563 24.716 32.270 +0UE H13 H13 H H 0 32.763 25.762 34.218 +0UE H14 H14 H H 0 31.900 26.757 33.354 +0UE H15 H15 H H 0 31.761 23.573 31.577 +0UE H16 H16 H H 0 30.802 24.776 31.760 +0UE H18 H18 H H 0 28.728 25.506 34.744 +0UE H19 H19 H H 0 29.374 25.719 33.326 +0UE H20 H20 H H 0 28.051 23.643 32.769 +0UE H21 H21 H H 0 27.408 25.078 32.648 +0UE H22 H22 H H 0 27.119 22.173 34.219 +0UE H23 H23 H H 0 24.974 21.651 35.077 +0UE H24 H24 H H 0 25.199 22.859 36.069 +0UE H25 H25 H H 0 26.805 20.506 36.072 +0UE H26 H26 H H 0 25.624 20.746 37.091 +0UE H27 H27 H H 0 26.819 22.563 38.030 +0UE H28 H28 H H 0 28.006 22.302 37.034 +0UE H29 H29 H H 0 27.270 20.346 38.964 +0UE H30 H30 H H 0 28.256 21.515 39.343 +0UE H31 H31 H H 0 29.769 20.024 38.894 +0UE H32 H32 H H 0 28.833 19.191 37.991 +0UE H34 H34 H H 0 29.435 18.563 34.381 +0UE H35 H35 H H 0 28.308 18.815 35.459 +0UE H36 H36 H H 0 29.625 18.038 35.861 +0UE H37 H37 H H 0 35.560 21.371 37.690 +0UE H38 H38 H H 0 34.775 20.159 37.112 +0UE H39 H39 H H 0 35.848 21.371 34.978 +0UE H40 H40 H H 0 36.991 21.380 36.067 +0UE H41 H41 H H 0 37.506 19.489 35.082 +0UE H42 H42 H H 0 36.565 18.917 36.212 +0UE H43 H43 H H 0 34.778 18.803 34.629 +0UE H44 H44 H H 0 35.765 19.326 33.505 +0UE H45 H45 H H 0 37.090 17.276 33.968 +0UE H46 H46 H H 0 35.764 17.141 33.121 +0UE H47 H47 H H 0 35.803 15.554 34.651 +0UE H48 H48 H H 0 35.986 16.450 35.738 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0UE O11 O(NCC) +0UE O12 O(CCN) +0UE O21 O(NCC) +0UE O22 O(CCN) +0UE O31 O(NCC) +0UE O32 O(CCN) +0UE N11 N(CCHH)(CCO)(O) +0UE C11 C(CCHH)(NCO)(O) +0UE C12 C(CCHH)(CNO)(H)2 +0UE C13 C(CCHH)(CNO)(H)2 +0UE C14 C(CCHH)(NCH)(O) +0UE O13 O(CCN) +0UE N12 N(CCHH)(CCO)(H) +0UE C15 C(CCHH)(NCH)(H)2 +0UE C16 C(CCHH)(CHHN)(H)2 +0UE C18 C(CCHH)(CHHN)(H)2 +0UE C17 C(CCHH)2(H)2 +0UE C19 C(CCHH)(NCO)(H)2 +0UE N21 N(CCHH)(CCO)(O) +0UE C21 C(CCHH)(NCO)(O) +0UE C22 C(CCHH)(CNO)(H)2 +0UE C23 C(CCHH)(CNO)(H)2 +0UE C24 C(CCHH)(NCH)(O) +0UE O23 O(CCN) +0UE N22 N(CCHH)(CCO)(H) +0UE C25 C(CCHH)(NCH)(H)2 +0UE C26 C(CCHH)(CHHN)(H)2 +0UE C27 C(CCHH)2(H)2 +0UE C28 C(CCHH)(CHHN)(H)2 +0UE C29 C(CCHH)(NCO)(H)2 +0UE N31 N(CCHH)(CCO)(O) +0UE C31 C(CH3)(NCO)(O) +0UE C32 C(CNO)(H)3 +0UE C39 C(CCHH)(NCO)(H)2 +0UE C40 C(CCHH)(CHHN)(H)2 +0UE C41 C(CCHH)2(H)2 +0UE C42 C(CCHH)(CHHN)(H)2 +0UE C43 C(CCHH)(NHH)(H)2 +0UE N44 N(CCHH)(H)2 +0UE H2 H(CCCH) +0UE H3 H(CCCH) +0UE H4 H(CCCH) +0UE H5 H(CCCH) +0UE H6 H(NCC) +0UE H7 H(CCHN) +0UE H8 H(CCHN) +0UE H9 H(CCCH) +0UE H10 H(CCCH) +0UE H11 H(CCCH) +0UE H12 H(CCCH) +0UE H13 H(CCCH) +0UE H14 H(CCCH) +0UE H15 H(CCHN) +0UE H16 H(CCHN) +0UE H18 H(CCCH) +0UE H19 H(CCCH) +0UE H20 H(CCCH) +0UE H21 H(CCCH) +0UE H22 H(NCC) +0UE H23 H(CCHN) +0UE H24 H(CCHN) +0UE H25 H(CCCH) +0UE H26 H(CCCH) +0UE H27 H(CCCH) +0UE H28 H(CCCH) +0UE H29 H(CCCH) +0UE H30 H(CCCH) +0UE H31 H(CCHN) +0UE H32 H(CCHN) +0UE H34 H(CCHH) +0UE H35 H(CCHH) +0UE H36 H(CCHH) +0UE H37 H(CCHN) +0UE H38 H(CCHN) +0UE H39 H(CCCH) +0UE H40 H(CCCH) +0UE H41 H(CCCH) +0UE H42 H(CCCH) +0UE H43 H(CCCH) +0UE H44 H(CCCH) +0UE H45 H(CCHN) +0UE H46 H(CCHN) +0UE H47 H(NCH) +0UE H48 H(NCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0UE C19 C18 SING 1.512 0.020 1.512 0.020 -0UE C19 N21 SING 1.463 0.018 1.463 0.018 -0UE C18 C17 SING 1.514 0.020 1.514 0.020 -0UE C23 C22 SING 1.520 0.016 1.520 0.016 -0UE C23 C24 SING 1.508 0.012 1.508 0.012 -0UE N21 O21 DOUBLE 1.240 0.020 1.240 0.020 -0UE N21 C21 SING 1.358 0.020 1.358 0.020 -0UE C17 C16 SING 1.514 0.020 1.514 0.020 -0UE C16 C15 SING 1.505 0.020 1.505 0.020 -0UE C15 N12 SING 1.456 0.011 1.456 0.011 -0UE C22 C21 SING 1.486 0.015 1.486 0.015 -0UE C43 C42 SING 1.519 0.015 1.519 0.015 -0UE C43 N44 SING 1.462 0.020 1.462 0.020 -0UE O21 FE SING 1.994 0.020 1.994 0.020 -0UE C42 C41 SING 1.514 0.020 1.514 0.020 -0UE C21 O22 DOUB 1.281 0.020 1.281 0.020 -0UE C24 N22 SING 1.331 0.010 1.331 0.010 -0UE C24 O23 DOUB 1.227 0.017 1.227 0.017 -0UE N22 C25 SING 1.456 0.011 1.456 0.011 -0UE N12 C14 SING 1.331 0.010 1.331 0.010 -0UE O32 C31 DOUB 1.281 0.020 1.281 0.020 -0UE O32 FE SING 2.015 0.020 2.015 0.020 -0UE C32 C31 SING 1.495 0.014 1.495 0.014 -0UE C40 C41 SING 1.514 0.020 1.514 0.020 -0UE C40 C39 SING 1.512 0.020 1.512 0.020 -0UE O22 FE SING 2.015 0.020 2.015 0.020 -0UE C25 C26 SING 1.505 0.020 1.505 0.020 -0UE C31 N31 SING 1.358 0.020 1.358 0.020 -0UE FE O11 SING 1.994 0.020 1.994 0.020 -0UE FE O12 SING 2.015 0.020 2.015 0.020 -0UE FE O31 SING 1.994 0.020 1.994 0.020 -0UE C14 O13 DOUB 1.227 0.017 1.227 0.017 -0UE C14 C13 SING 1.508 0.012 1.508 0.012 -0UE O11 N11 DOUBLE 1.240 0.020 1.240 0.020 -0UE C26 C27 SING 1.514 0.020 1.514 0.020 -0UE C39 N11 SING 1.463 0.018 1.463 0.018 -0UE N11 C11 SING 1.358 0.020 1.358 0.020 -0UE O12 C11 DOUB 1.281 0.020 1.281 0.020 -0UE N31 O31 DOUBLE 1.240 0.020 1.240 0.020 -0UE N31 C29 SING 1.463 0.018 1.463 0.018 -0UE C13 C12 SING 1.520 0.016 1.520 0.016 -0UE C11 C12 SING 1.486 0.015 1.486 0.015 -0UE C27 C28 SING 1.514 0.020 1.514 0.020 -0UE C29 C28 SING 1.512 0.020 1.512 0.020 -0UE C12 H2 SING 1.089 0.010 0.983 0.010 -0UE C12 H3 SING 1.089 0.010 0.983 0.010 -0UE C13 H4 SING 1.089 0.010 0.974 0.018 -0UE C13 H5 SING 1.089 0.010 0.974 0.018 -0UE N12 H6 SING 1.016 0.010 0.870 0.020 -0UE C15 H7 SING 1.089 0.010 0.979 0.018 -0UE C15 H8 SING 1.089 0.010 0.979 0.018 -0UE C16 H9 SING 1.089 0.010 0.978 0.019 -0UE C16 H10 SING 1.089 0.010 0.978 0.019 -0UE C18 H11 SING 1.089 0.010 0.978 0.019 -0UE C18 H12 SING 1.089 0.010 0.978 0.019 -0UE C17 H13 SING 1.089 0.010 0.982 0.020 -0UE C17 H14 SING 1.089 0.010 0.982 0.020 -0UE C19 H15 SING 1.089 0.010 0.970 0.010 -0UE C19 H16 SING 1.089 0.010 0.970 0.010 -0UE C22 H18 SING 1.089 0.010 0.983 0.010 -0UE C22 H19 SING 1.089 0.010 0.983 0.010 -0UE C23 H20 SING 1.089 0.010 0.974 0.018 -0UE C23 H21 SING 1.089 0.010 0.974 0.018 -0UE N22 H22 SING 1.016 0.010 0.870 0.020 -0UE C25 H23 SING 1.089 0.010 0.979 0.018 -0UE C25 H24 SING 1.089 0.010 0.979 0.018 -0UE C26 H25 SING 1.089 0.010 0.978 0.019 -0UE C26 H26 SING 1.089 0.010 0.978 0.019 -0UE C27 H27 SING 1.089 0.010 0.982 0.020 -0UE C27 H28 SING 1.089 0.010 0.982 0.020 -0UE C28 H29 SING 1.089 0.010 0.978 0.019 -0UE C28 H30 SING 1.089 0.010 0.978 0.019 -0UE C29 H31 SING 1.089 0.010 0.970 0.010 -0UE C29 H32 SING 1.089 0.010 0.970 0.010 -0UE C32 H34 SING 1.089 0.010 0.969 0.020 -0UE C32 H35 SING 1.089 0.010 0.969 0.020 -0UE C32 H36 SING 1.089 0.010 0.969 0.020 -0UE C39 H37 SING 1.089 0.010 0.970 0.010 -0UE C39 H38 SING 1.089 0.010 0.970 0.010 -0UE C40 H39 SING 1.089 0.010 0.978 0.019 -0UE C40 H40 SING 1.089 0.010 0.978 0.019 -0UE C41 H41 SING 1.089 0.010 0.982 0.020 -0UE C41 H42 SING 1.089 0.010 0.982 0.020 -0UE C42 H43 SING 1.089 0.010 0.978 0.019 -0UE C42 H44 SING 1.089 0.010 0.978 0.019 -0UE C43 H45 SING 1.089 0.010 0.979 0.012 -0UE C43 H46 SING 1.089 0.010 0.979 0.012 -0UE N44 H47 SING 1.036 0.016 0.901 0.020 -0UE N44 H48 SING 1.036 0.016 0.901 0.020 +0UE O21 FE SINGLE n 2.04 0.08 2.04 0.08 +0UE O32 FE SINGLE n 2.04 0.08 2.04 0.08 +0UE O22 FE SINGLE n 2.04 0.08 2.04 0.08 +0UE FE O11 SINGLE n 2.04 0.08 2.04 0.08 +0UE FE O12 SINGLE n 2.04 0.08 2.04 0.08 +0UE FE O31 SINGLE n 2.04 0.08 2.04 0.08 +0UE C18 C19 SINGLE n 1.521 0.0200 1.521 0.0200 +0UE C19 N21 SINGLE n 1.455 0.0111 1.455 0.0111 +0UE C18 C17 SINGLE n 1.525 0.0102 1.525 0.0102 +0UE C22 C23 SINGLE n 1.500 0.0200 1.500 0.0200 +0UE C23 C24 SINGLE n 1.511 0.0100 1.511 0.0100 +0UE O21 N21 SINGLE n 1.298 0.0200 1.298 0.0200 +0UE N21 C21 SINGLE n 1.336 0.0134 1.336 0.0134 +0UE C16 C17 SINGLE n 1.525 0.0102 1.525 0.0102 +0UE C15 C16 SINGLE n 1.521 0.0200 1.521 0.0200 +0UE N12 C15 SINGLE n 1.456 0.0106 1.456 0.0106 +0UE C21 C22 SINGLE n 1.508 0.0100 1.508 0.0100 +0UE C42 C43 SINGLE n 1.513 0.0142 1.513 0.0142 +0UE C43 N44 SINGLE n 1.467 0.0200 1.467 0.0200 +0UE C41 C42 SINGLE n 1.524 0.0122 1.524 0.0122 +0UE O22 C21 DOUBLE n 1.213 0.0113 1.213 0.0113 +0UE C24 N22 SINGLE n 1.338 0.0100 1.338 0.0100 +0UE C24 O23 DOUBLE n 1.234 0.0183 1.234 0.0183 +0UE N22 C25 SINGLE n 1.456 0.0106 1.456 0.0106 +0UE C14 N12 SINGLE n 1.338 0.0100 1.338 0.0100 +0UE O32 C31 DOUBLE n 1.229 0.0152 1.229 0.0152 +0UE C31 C32 SINGLE n 1.503 0.0198 1.503 0.0198 +0UE C40 C41 SINGLE n 1.525 0.0102 1.525 0.0102 +0UE C39 C40 SINGLE n 1.521 0.0200 1.521 0.0200 +0UE C25 C26 SINGLE n 1.521 0.0200 1.521 0.0200 +0UE N31 C31 SINGLE n 1.336 0.0134 1.336 0.0134 +0UE C14 O13 DOUBLE n 1.234 0.0183 1.234 0.0183 +0UE C13 C14 SINGLE n 1.511 0.0100 1.511 0.0100 +0UE O11 N11 SINGLE n 1.298 0.0200 1.298 0.0200 +0UE C26 C27 SINGLE n 1.525 0.0102 1.525 0.0102 +0UE N11 C39 SINGLE n 1.455 0.0111 1.455 0.0111 +0UE N11 C11 SINGLE n 1.336 0.0134 1.336 0.0134 +0UE O12 C11 DOUBLE n 1.213 0.0113 1.213 0.0113 +0UE O31 N31 SINGLE n 1.298 0.0200 1.298 0.0200 +0UE C29 N31 SINGLE n 1.455 0.0111 1.455 0.0111 +0UE C12 C13 SINGLE n 1.500 0.0200 1.500 0.0200 +0UE C11 C12 SINGLE n 1.508 0.0100 1.508 0.0100 +0UE C27 C28 SINGLE n 1.525 0.0102 1.525 0.0102 +0UE C28 C29 SINGLE n 1.521 0.0200 1.521 0.0200 +0UE C12 H2 SINGLE n 1.092 0.0100 0.978 0.0151 +0UE C12 H3 SINGLE n 1.092 0.0100 0.978 0.0151 +0UE C13 H4 SINGLE n 1.092 0.0100 0.978 0.0151 +0UE C13 H5 SINGLE n 1.092 0.0100 0.978 0.0151 +0UE N12 H6 SINGLE n 1.013 0.0120 0.874 0.0200 +0UE C15 H7 SINGLE n 1.092 0.0100 0.979 0.0175 +0UE C15 H8 SINGLE n 1.092 0.0100 0.979 0.0175 +0UE C16 H9 SINGLE n 1.092 0.0100 0.982 0.0161 +0UE C16 H10 SINGLE n 1.092 0.0100 0.982 0.0161 +0UE C18 H11 SINGLE n 1.092 0.0100 0.982 0.0161 +0UE C18 H12 SINGLE n 1.092 0.0100 0.982 0.0161 +0UE C17 H13 SINGLE n 1.092 0.0100 0.982 0.0163 +0UE C17 H14 SINGLE n 1.092 0.0100 0.982 0.0163 +0UE C19 H15 SINGLE n 1.092 0.0100 0.965 0.0200 +0UE C19 H16 SINGLE n 1.092 0.0100 0.965 0.0200 +0UE C22 H18 SINGLE n 1.092 0.0100 0.978 0.0151 +0UE C22 H19 SINGLE n 1.092 0.0100 0.978 0.0151 +0UE C23 H20 SINGLE n 1.092 0.0100 0.978 0.0151 +0UE C23 H21 SINGLE n 1.092 0.0100 0.978 0.0151 +0UE N22 H22 SINGLE n 1.013 0.0120 0.874 0.0200 +0UE C25 H23 SINGLE n 1.092 0.0100 0.979 0.0175 +0UE C25 H24 SINGLE n 1.092 0.0100 0.979 0.0175 +0UE C26 H25 SINGLE n 1.092 0.0100 0.982 0.0161 +0UE C26 H26 SINGLE n 1.092 0.0100 0.982 0.0161 +0UE C27 H27 SINGLE n 1.092 0.0100 0.982 0.0163 +0UE C27 H28 SINGLE n 1.092 0.0100 0.982 0.0163 +0UE C28 H29 SINGLE n 1.092 0.0100 0.982 0.0161 +0UE C28 H30 SINGLE n 1.092 0.0100 0.982 0.0161 +0UE C29 H31 SINGLE n 1.092 0.0100 0.965 0.0200 +0UE C29 H32 SINGLE n 1.092 0.0100 0.965 0.0200 +0UE C32 H34 SINGLE n 1.092 0.0100 0.969 0.0173 +0UE C32 H35 SINGLE n 1.092 0.0100 0.969 0.0173 +0UE C32 H36 SINGLE n 1.092 0.0100 0.969 0.0173 +0UE C39 H37 SINGLE n 1.092 0.0100 0.965 0.0200 +0UE C39 H38 SINGLE n 1.092 0.0100 0.965 0.0200 +0UE C40 H39 SINGLE n 1.092 0.0100 0.982 0.0161 +0UE C40 H40 SINGLE n 1.092 0.0100 0.982 0.0161 +0UE C41 H41 SINGLE n 1.092 0.0100 0.982 0.0163 +0UE C41 H42 SINGLE n 1.092 0.0100 0.982 0.0163 +0UE C42 H43 SINGLE n 1.092 0.0100 0.982 0.0163 +0UE C42 H44 SINGLE n 1.092 0.0100 0.982 0.0163 +0UE C43 H45 SINGLE n 1.092 0.0100 0.983 0.0200 +0UE C43 H46 SINGLE n 1.092 0.0100 0.983 0.0200 +0UE N44 H47 SINGLE n 1.018 0.0520 0.881 0.0200 +0UE N44 H48 SINGLE n 1.018 0.0520 0.881 0.0200 loop_ _chem_comp_angle.comp_id @@ -211,195 +302,180 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0UE O21 FE O32 90.000 3.00 -0UE O21 FE O32 180.000 3.00 -0UE O21 FE O22 90.000 3.00 -0UE O21 FE O22 180.000 3.00 -0UE O21 FE O11 90.000 3.00 -0UE O21 FE O11 180.000 3.00 -0UE O21 FE O12 90.000 3.00 -0UE O21 FE O12 180.000 3.00 -0UE O21 FE O31 90.000 3.00 -0UE O21 FE O31 180.000 3.00 -0UE O32 FE O22 90.000 3.00 -0UE O32 FE O22 180.000 3.00 -0UE O32 FE O11 90.000 3.00 -0UE O32 FE O11 180.000 3.00 -0UE O32 FE O12 90.000 3.00 -0UE O32 FE O12 180.000 3.00 -0UE O32 FE O31 90.000 3.00 -0UE O32 FE O31 180.000 3.00 -0UE O22 FE O11 90.000 3.00 -0UE O22 FE O11 180.000 3.00 -0UE O22 FE O12 90.000 3.00 -0UE O22 FE O12 180.000 3.00 -0UE O22 FE O31 90.000 3.00 -0UE O22 FE O31 180.000 3.00 -0UE O11 FE O12 90.000 3.00 -0UE O11 FE O12 180.000 3.00 -0UE O11 FE O31 90.000 3.00 -0UE O11 FE O31 180.000 3.00 -0UE O12 FE O31 90.000 3.00 -0UE O12 FE O31 180.000 3.00 -0UE FE O11 N11 106.917 3.00 -0UE FE O12 C11 106.917 3.00 -0UE N21 O21 FE 106.917 3.00 -0UE C21 O22 FE 106.917 3.00 -0UE FE O31 N31 106.917 3.00 -0UE C31 O32 FE 106.917 3.00 -0UE O11 N11 C39 121.325 3.00 -0UE O11 N11 C11 108.784 3.00 -0UE C39 N11 C11 129.891 2.83 -0UE N11 C11 O12 110.464 1.46 -0UE N11 C11 C12 127.981 2.06 -0UE O12 C11 C12 121.554 2.01 -0UE C13 C12 C11 112.145 1.16 -0UE C13 C12 H2 109.037 1.09 -0UE C13 C12 H3 109.037 1.09 -0UE C11 C12 H2 108.890 0.48 -0UE C11 C12 H3 108.890 0.48 -0UE H2 C12 H3 107.727 0.16 -0UE C14 C13 C12 112.689 0.79 -0UE C14 C13 H4 108.816 1.12 -0UE C14 C13 H5 108.816 1.12 -0UE C12 C13 H4 109.028 1.29 -0UE C12 C13 H5 109.028 1.29 -0UE H4 C13 H5 107.799 1.12 -0UE N12 C14 O13 121.677 0.98 -0UE N12 C14 C13 116.395 0.88 -0UE O13 C14 C13 121.928 1.13 -0UE C15 N12 C14 123.605 1.82 -0UE C15 N12 H6 118.179 2.04 -0UE C14 N12 H6 118.216 2.69 -0UE C16 C15 N12 112.284 1.40 -0UE C16 C15 H7 109.333 0.97 -0UE C16 C15 H8 109.333 0.97 -0UE N12 C15 H7 109.038 0.81 -0UE N12 C15 H8 109.038 0.81 -0UE H7 C15 H8 107.950 1.25 -0UE C17 C16 C15 114.400 3.00 -0UE C17 C16 H9 109.010 1.36 -0UE C17 C16 H10 109.010 1.36 -0UE C15 C16 H9 108.764 1.73 -0UE C15 C16 H10 108.764 1.73 -0UE H9 C16 H10 107.919 1.41 -0UE C19 C18 C17 113.038 3.00 -0UE C19 C18 H11 108.567 0.59 -0UE C19 C18 H12 108.567 0.59 -0UE C17 C18 H11 109.010 1.36 -0UE C17 C18 H12 109.010 1.36 -0UE H11 C18 H12 107.919 1.41 -0UE C18 C17 C16 113.987 2.82 -0UE C18 C17 H13 108.737 1.17 -0UE C18 C17 H14 108.737 1.17 -0UE C16 C17 H13 108.737 1.17 -0UE C16 C17 H14 108.737 1.17 -0UE H13 C17 H14 107.745 1.36 -0UE C18 C19 N21 112.087 0.76 -0UE C18 C19 H15 109.358 0.29 -0UE C18 C19 H16 109.358 0.29 -0UE N21 C19 H15 108.977 0.39 -0UE N21 C19 H16 108.977 0.39 -0UE H15 C19 H16 107.986 1.21 -0UE C19 N21 O21 121.325 3.00 -0UE C19 N21 C21 129.891 2.83 -0UE O21 N21 C21 108.784 3.00 -0UE N21 C21 C22 127.981 2.06 -0UE N21 C21 O22 110.464 1.46 -0UE C22 C21 O22 121.554 2.01 -0UE C23 C22 C21 112.145 1.16 -0UE C23 C22 H18 109.037 1.09 -0UE C23 C22 H19 109.037 1.09 -0UE C21 C22 H18 108.890 0.48 -0UE C21 C22 H19 108.890 0.48 -0UE H18 C22 H19 107.727 0.16 -0UE C22 C23 C24 112.689 0.79 -0UE C22 C23 H20 109.028 1.29 -0UE C22 C23 H21 109.028 1.29 -0UE C24 C23 H20 108.816 1.12 -0UE C24 C23 H21 108.816 1.12 -0UE H20 C23 H21 107.799 1.12 -0UE C23 C24 N22 116.395 0.88 -0UE C23 C24 O23 121.928 1.13 -0UE N22 C24 O23 121.677 0.98 -0UE C24 N22 C25 123.605 1.82 -0UE C24 N22 H22 118.216 2.69 -0UE C25 N22 H22 118.179 2.04 -0UE N22 C25 C26 112.284 1.40 -0UE N22 C25 H23 109.038 0.81 -0UE N22 C25 H24 109.038 0.81 -0UE C26 C25 H23 109.333 0.97 -0UE C26 C25 H24 109.333 0.97 -0UE H23 C25 H24 107.950 1.25 -0UE C25 C26 C27 114.400 3.00 -0UE C25 C26 H25 108.764 1.73 -0UE C25 C26 H26 108.764 1.73 -0UE C27 C26 H25 109.010 1.36 -0UE C27 C26 H26 109.010 1.36 -0UE H25 C26 H26 107.919 1.41 -0UE C26 C27 C28 113.987 2.82 -0UE C26 C27 H27 108.737 1.17 -0UE C26 C27 H28 108.737 1.17 -0UE C28 C27 H27 108.737 1.17 -0UE C28 C27 H28 108.737 1.17 -0UE H27 C27 H28 107.745 1.36 -0UE C27 C28 C29 113.038 3.00 -0UE C27 C28 H29 109.010 1.36 -0UE C27 C28 H30 109.010 1.36 -0UE C29 C28 H29 108.567 0.59 -0UE C29 C28 H30 108.567 0.59 -0UE H29 C28 H30 107.919 1.41 -0UE N31 C29 C28 112.087 0.76 -0UE N31 C29 H31 108.977 0.39 -0UE N31 C29 H32 108.977 0.39 -0UE C28 C29 H31 109.358 0.29 -0UE C28 C29 H32 109.358 0.29 -0UE H31 C29 H32 107.986 1.21 -0UE C31 N31 O31 108.784 3.00 -0UE C31 N31 C29 129.891 2.83 -0UE O31 N31 C29 121.325 3.00 -0UE O32 C31 C32 121.420 1.20 -0UE O32 C31 N31 110.464 1.46 -0UE C32 C31 N31 128.116 2.06 -0UE C31 C32 H34 109.474 1.80 -0UE C31 C32 H35 109.474 1.80 -0UE C31 C32 H36 109.474 1.80 -0UE H34 C32 H35 109.414 1.99 -0UE H34 C32 H36 109.414 1.99 -0UE H35 C32 H36 109.414 1.99 -0UE C40 C39 N11 112.087 0.76 -0UE C40 C39 H37 109.358 0.29 -0UE C40 C39 H38 109.358 0.29 -0UE N11 C39 H37 108.977 0.39 -0UE N11 C39 H38 108.977 0.39 -0UE H37 C39 H38 107.986 1.21 -0UE C41 C40 C39 113.038 3.00 -0UE C41 C40 H39 109.010 1.36 -0UE C41 C40 H40 109.010 1.36 -0UE C39 C40 H39 108.567 0.59 -0UE C39 C40 H40 108.567 0.59 -0UE H39 C40 H40 107.919 1.41 -0UE C42 C41 C40 113.987 2.82 -0UE C42 C41 H41 108.737 1.17 -0UE C42 C41 H42 108.737 1.17 -0UE C40 C41 H41 108.737 1.17 -0UE C40 C41 H42 108.737 1.17 -0UE H41 C41 H42 107.745 1.36 -0UE C43 C42 C41 113.533 1.40 -0UE C43 C42 H43 108.742 0.53 -0UE C43 C42 H44 108.742 0.53 -0UE C41 C42 H43 109.010 1.36 -0UE C41 C42 H44 109.010 1.36 -0UE H43 C42 H44 107.919 1.41 -0UE C42 C43 N44 113.884 2.99 -0UE C42 C43 H45 108.696 0.72 -0UE C42 C43 H46 108.696 0.72 -0UE N44 C43 H45 109.044 0.95 -0UE N44 C43 H46 109.044 0.95 -0UE H45 C43 H46 107.827 0.70 -0UE C43 N44 H47 109.555 3.00 -0UE C43 N44 H48 109.555 3.00 -0UE H47 N44 H48 109.872 3.00 +0UE FE O21 N21 109.47 5.0 +0UE FE O32 C31 109.47 5.0 +0UE FE O22 C21 109.47 5.0 +0UE FE O11 N11 109.47 5.0 +0UE FE O12 C11 109.47 5.0 +0UE FE O31 N31 109.47 5.0 +0UE O11 N11 C39 114.858 2.93 +0UE O11 N11 C11 122.663 1.50 +0UE C39 N11 C11 122.479 3.00 +0UE N11 C11 O12 122.427 1.73 +0UE N11 C11 C12 115.521 2.25 +0UE O12 C11 C12 122.052 1.50 +0UE C13 C12 C11 112.367 2.10 +0UE C13 C12 H2 108.920 1.50 +0UE C13 C12 H3 108.920 1.50 +0UE C11 C12 H2 109.087 1.50 +0UE C11 C12 H3 109.087 1.50 +0UE H2 C12 H3 107.827 1.56 +0UE C14 C13 C12 113.572 2.35 +0UE C14 C13 H4 108.933 1.50 +0UE C14 C13 H5 108.933 1.50 +0UE C12 C13 H4 108.920 1.50 +0UE C12 C13 H5 108.920 1.50 +0UE H4 C13 H5 107.827 1.56 +0UE N12 C14 O13 121.672 1.50 +0UE N12 C14 C13 116.724 2.00 +0UE O13 C14 C13 121.605 1.50 +0UE C15 N12 C14 124.354 3.00 +0UE C15 N12 H6 118.140 3.00 +0UE C14 N12 H6 117.506 3.00 +0UE C16 C15 N12 112.594 1.78 +0UE C16 C15 H7 109.172 2.35 +0UE C16 C15 H8 109.172 2.35 +0UE N12 C15 H7 108.989 1.50 +0UE N12 C15 H8 108.989 1.50 +0UE H7 C15 H8 107.932 1.94 +0UE C17 C16 C15 113.186 3.00 +0UE C17 C16 H9 108.993 1.92 +0UE C17 C16 H10 108.993 1.92 +0UE C15 C16 H9 108.991 1.50 +0UE C15 C16 H10 108.991 1.50 +0UE H9 C16 H10 107.958 2.23 +0UE C19 C18 C17 113.694 1.50 +0UE C19 C18 H11 108.518 1.50 +0UE C19 C18 H12 108.518 1.50 +0UE C17 C18 H11 108.993 1.92 +0UE C17 C18 H12 108.993 1.92 +0UE H11 C18 H12 107.958 2.23 +0UE C18 C17 C16 113.616 3.00 +0UE C18 C17 H13 108.819 1.50 +0UE C18 C17 H14 108.819 1.50 +0UE C16 C17 H13 108.819 1.50 +0UE C16 C17 H14 108.819 1.50 +0UE H13 C17 H14 107.566 1.82 +0UE C18 C19 N21 112.266 2.83 +0UE C18 C19 H15 109.148 1.50 +0UE C18 C19 H16 109.148 1.50 +0UE N21 C19 H15 109.678 1.50 +0UE N21 C19 H16 109.678 1.50 +0UE H15 C19 H16 108.421 1.50 +0UE C19 N21 O21 114.858 2.93 +0UE C19 N21 C21 122.479 3.00 +0UE O21 N21 C21 122.663 1.50 +0UE N21 C21 C22 115.521 2.25 +0UE N21 C21 O22 122.427 1.73 +0UE C22 C21 O22 122.052 1.50 +0UE C23 C22 C21 112.367 2.10 +0UE C23 C22 H18 108.920 1.50 +0UE C23 C22 H19 108.920 1.50 +0UE C21 C22 H18 109.087 1.50 +0UE C21 C22 H19 109.087 1.50 +0UE H18 C22 H19 107.827 1.56 +0UE C22 C23 C24 113.572 2.35 +0UE C22 C23 H20 108.920 1.50 +0UE C22 C23 H21 108.920 1.50 +0UE C24 C23 H20 108.933 1.50 +0UE C24 C23 H21 108.933 1.50 +0UE H20 C23 H21 107.827 1.56 +0UE C23 C24 N22 116.724 2.00 +0UE C23 C24 O23 121.605 1.50 +0UE N22 C24 O23 121.672 1.50 +0UE C24 N22 C25 124.354 3.00 +0UE C24 N22 H22 117.506 3.00 +0UE C25 N22 H22 118.140 3.00 +0UE N22 C25 C26 112.594 1.78 +0UE N22 C25 H23 108.989 1.50 +0UE N22 C25 H24 108.989 1.50 +0UE C26 C25 H23 109.172 2.35 +0UE C26 C25 H24 109.172 2.35 +0UE H23 C25 H24 107.932 1.94 +0UE C25 C26 C27 113.186 3.00 +0UE C25 C26 H25 108.991 1.50 +0UE C25 C26 H26 108.991 1.50 +0UE C27 C26 H25 108.993 1.92 +0UE C27 C26 H26 108.993 1.92 +0UE H25 C26 H26 107.958 2.23 +0UE C26 C27 C28 113.616 3.00 +0UE C26 C27 H27 108.819 1.50 +0UE C26 C27 H28 108.819 1.50 +0UE C28 C27 H27 108.819 1.50 +0UE C28 C27 H28 108.819 1.50 +0UE H27 C27 H28 107.566 1.82 +0UE C27 C28 C29 113.694 1.50 +0UE C27 C28 H29 108.993 1.92 +0UE C27 C28 H30 108.993 1.92 +0UE C29 C28 H29 108.518 1.50 +0UE C29 C28 H30 108.518 1.50 +0UE H29 C28 H30 107.958 2.23 +0UE N31 C29 C28 112.266 2.83 +0UE N31 C29 H31 109.678 1.50 +0UE N31 C29 H32 109.678 1.50 +0UE C28 C29 H31 109.148 1.50 +0UE C28 C29 H32 109.148 1.50 +0UE H31 C29 H32 108.421 1.50 +0UE C31 N31 O31 122.663 1.50 +0UE C31 N31 C29 122.479 3.00 +0UE O31 N31 C29 114.858 2.93 +0UE O32 C31 C32 122.227 1.50 +0UE O32 C31 N31 122.404 1.73 +0UE C32 C31 N31 115.369 3.00 +0UE C31 C32 H34 109.439 1.50 +0UE C31 C32 H35 109.439 1.50 +0UE C31 C32 H36 109.439 1.50 +0UE H34 C32 H35 109.363 2.66 +0UE H34 C32 H36 109.363 2.66 +0UE H35 C32 H36 109.363 2.66 +0UE C40 C39 N11 112.266 2.83 +0UE C40 C39 H37 109.148 1.50 +0UE C40 C39 H38 109.148 1.50 +0UE N11 C39 H37 109.678 1.50 +0UE N11 C39 H38 109.678 1.50 +0UE H37 C39 H38 108.421 1.50 +0UE C41 C40 C39 113.694 1.50 +0UE C41 C40 H39 108.993 1.92 +0UE C41 C40 H40 108.993 1.92 +0UE C39 C40 H39 108.518 1.50 +0UE C39 C40 H40 108.518 1.50 +0UE H39 C40 H40 107.958 2.23 +0UE C42 C41 C40 113.616 3.00 +0UE C42 C41 H41 108.819 1.50 +0UE C42 C41 H42 108.819 1.50 +0UE C40 C41 H41 108.819 1.50 +0UE C40 C41 H42 108.819 1.50 +0UE H41 C41 H42 107.566 1.82 +0UE C43 C42 C41 113.406 1.50 +0UE C43 C42 H43 108.846 1.54 +0UE C43 C42 H44 108.846 1.54 +0UE C41 C42 H43 108.993 1.92 +0UE C41 C42 H44 108.993 1.92 +0UE H43 C42 H44 107.958 2.23 +0UE C42 C43 N44 114.066 3.00 +0UE C42 C43 H45 109.277 3.00 +0UE C42 C43 H46 109.277 3.00 +0UE N44 C43 H45 108.448 3.00 +0UE N44 C43 H46 108.448 3.00 +0UE H45 C43 H46 107.705 3.00 +0UE C43 N44 H47 109.340 3.00 +0UE C43 N44 H48 109.340 3.00 +0UE H47 N44 H48 108.079 3.00 +0UE O21 FE O32 90.02 6.12 +0UE O21 FE O22 90.02 6.12 +0UE O21 FE O11 90.02 6.12 +0UE O21 FE O12 90.02 6.12 +0UE O21 FE O31 180.0 10.18 +0UE O32 FE O22 90.02 6.12 +0UE O32 FE O11 90.02 6.12 +0UE O32 FE O12 180.0 10.18 +0UE O32 FE O31 90.02 6.12 +0UE O22 FE O11 180.0 10.18 +0UE O22 FE O12 90.02 6.12 +0UE O22 FE O31 90.02 6.12 +0UE O11 FE O12 90.02 6.12 +0UE O11 FE O31 90.02 6.12 +0UE O12 FE O31 90.02 6.12 loop_ _chem_comp_tor.comp_id @@ -411,279 +487,90 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0UE other_tor_1 O21 FE O11 N11 90.000 10.00 1 -0UE sp2_sp2_1 C11 N11 O11 FE 0.000 5.00 2 -0UE sp2_sp2_2 C39 N11 O11 FE 180.000 5.00 2 -0UE sp2_sp2_3 O12 C11 N11 O11 0.000 5.00 2 -0UE sp2_sp2_4 O12 C11 N11 C39 180.000 5.00 2 -0UE sp2_sp2_5 C12 C11 N11 O11 180.000 5.00 2 -0UE sp2_sp2_6 C12 C11 N11 C39 0.000 5.00 2 -0UE sp2_sp2_7 N11 C11 O12 FE 0.000 5.00 2 -0UE sp2_sp2_8 C12 C11 O12 FE 180.000 5.00 2 -0UE other_tor_2 O32 FE O21 N21 90.000 10.00 1 -0UE sp2_sp2_9 C21 N21 O21 FE 0.000 5.00 2 -0UE sp2_sp2_10 C19 N21 O21 FE 180.000 5.00 2 -0UE sp2_sp2_11 O22 C21 N21 O21 0.000 5.00 2 -0UE sp2_sp2_12 O22 C21 N21 C19 180.000 5.00 2 -0UE sp2_sp2_13 C22 C21 N21 O21 180.000 5.00 2 -0UE sp2_sp2_14 C22 C21 N21 C19 0.000 5.00 2 -0UE sp2_sp2_15 N21 C21 O22 FE 0.000 5.00 2 -0UE sp2_sp2_16 C22 C21 O22 FE 180.000 5.00 2 -0UE other_tor_3 O21 FE O32 C31 90.000 10.00 1 -0UE sp2_sp2_17 N31 C31 O32 FE 0.000 5.00 2 -0UE sp2_sp2_18 C32 C31 O32 FE 180.000 5.00 2 -0UE sp2_sp2_19 O32 C31 N31 O31 0.000 5.00 2 -0UE sp2_sp2_20 O32 C31 N31 C29 180.000 5.00 2 -0UE sp2_sp2_21 C32 C31 N31 O31 180.000 5.00 2 -0UE sp2_sp2_22 C32 C31 N31 C29 0.000 5.00 2 -0UE sp2_sp2_23 C31 N31 O31 FE 0.000 5.00 2 -0UE sp2_sp2_24 C29 N31 O31 FE 180.000 5.00 2 -0UE sp3_sp3_1 C17 C18 C19 N21 180.000 10.00 3 -0UE sp3_sp3_2 C17 C18 C19 H15 -60.000 10.00 3 -0UE sp3_sp3_3 C17 C18 C19 H16 60.000 10.00 3 -0UE sp3_sp3_4 H11 C18 C19 N21 60.000 10.00 3 -0UE sp3_sp3_5 H11 C18 C19 H15 180.000 10.00 3 -0UE sp3_sp3_6 H11 C18 C19 H16 -60.000 10.00 3 -0UE sp3_sp3_7 H12 C18 C19 N21 -60.000 10.00 3 -0UE sp3_sp3_8 H12 C18 C19 H15 60.000 10.00 3 -0UE sp3_sp3_9 H12 C18 C19 H16 180.000 10.00 3 -0UE sp2_sp3_1 O21 N21 C19 H15 150.000 10.00 6 -0UE sp2_sp3_2 O21 N21 C19 C18 -90.000 10.00 6 -0UE sp2_sp3_3 O21 N21 C19 H16 30.000 10.00 6 -0UE sp2_sp3_4 C21 N21 C19 H15 -30.000 10.00 6 -0UE sp2_sp3_5 C21 N21 C19 C18 90.000 10.00 6 -0UE sp2_sp3_6 C21 N21 C19 H16 -150.000 10.00 6 -0UE sp3_sp3_10 C16 C17 C18 C19 180.000 10.00 3 -0UE sp3_sp3_11 C16 C17 C18 H11 -60.000 10.00 3 -0UE sp3_sp3_12 C16 C17 C18 H12 60.000 10.00 3 -0UE sp3_sp3_13 H13 C17 C18 C19 60.000 10.00 3 -0UE sp3_sp3_14 H13 C17 C18 H11 180.000 10.00 3 -0UE sp3_sp3_15 H13 C17 C18 H12 -60.000 10.00 3 -0UE sp3_sp3_16 H14 C17 C18 C19 -60.000 10.00 3 -0UE sp3_sp3_17 H14 C17 C18 H11 60.000 10.00 3 -0UE sp3_sp3_18 H14 C17 C18 H12 180.000 10.00 3 -0UE sp3_sp3_19 C21 C22 C23 C24 180.000 10.00 3 -0UE sp3_sp3_20 C21 C22 C23 H20 -60.000 10.00 3 -0UE sp3_sp3_21 C21 C22 C23 H21 60.000 10.00 3 -0UE sp3_sp3_22 H18 C22 C23 C24 60.000 10.00 3 -0UE sp3_sp3_23 H18 C22 C23 H20 180.000 10.00 3 -0UE sp3_sp3_24 H18 C22 C23 H21 -60.000 10.00 3 -0UE sp3_sp3_25 H19 C22 C23 C24 -60.000 10.00 3 -0UE sp3_sp3_26 H19 C22 C23 H20 60.000 10.00 3 -0UE sp3_sp3_27 H19 C22 C23 H21 180.000 10.00 3 -0UE sp2_sp3_7 N22 C24 C23 H20 0.000 10.00 6 -0UE sp2_sp3_8 N22 C24 C23 C22 120.000 10.00 6 -0UE sp2_sp3_9 N22 C24 C23 H21 -120.000 10.00 6 -0UE sp2_sp3_10 O23 C24 C23 H20 180.000 10.00 6 -0UE sp2_sp3_11 O23 C24 C23 C22 -60.000 10.00 6 -0UE sp2_sp3_12 O23 C24 C23 H21 60.000 10.00 6 -0UE sp3_sp3_28 C15 C16 C17 C18 180.000 10.00 3 -0UE sp3_sp3_29 C15 C16 C17 H13 -60.000 10.00 3 -0UE sp3_sp3_30 C15 C16 C17 H14 60.000 10.00 3 -0UE sp3_sp3_31 H9 C16 C17 C18 60.000 10.00 3 -0UE sp3_sp3_32 H9 C16 C17 H13 180.000 10.00 3 -0UE sp3_sp3_33 H9 C16 C17 H14 -60.000 10.00 3 -0UE sp3_sp3_34 H10 C16 C17 C18 -60.000 10.00 3 -0UE sp3_sp3_35 H10 C16 C17 H13 60.000 10.00 3 -0UE sp3_sp3_36 H10 C16 C17 H14 180.000 10.00 3 -0UE sp3_sp3_37 N12 C15 C16 C17 180.000 10.00 3 -0UE sp3_sp3_38 N12 C15 C16 H9 -60.000 10.00 3 -0UE sp3_sp3_39 N12 C15 C16 H10 60.000 10.00 3 -0UE sp3_sp3_40 H7 C15 C16 C17 60.000 10.00 3 -0UE sp3_sp3_41 H7 C15 C16 H9 180.000 10.00 3 -0UE sp3_sp3_42 H7 C15 C16 H10 -60.000 10.00 3 -0UE sp3_sp3_43 H8 C15 C16 C17 -60.000 10.00 3 -0UE sp3_sp3_44 H8 C15 C16 H9 60.000 10.00 3 -0UE sp3_sp3_45 H8 C15 C16 H10 180.000 10.00 3 -0UE sp2_sp3_13 C14 N12 C15 H7 0.000 10.00 6 -0UE sp2_sp3_14 C14 N12 C15 C16 120.000 10.00 6 -0UE sp2_sp3_15 C14 N12 C15 H8 -120.000 10.00 6 -0UE sp2_sp3_16 H6 N12 C15 H7 180.000 10.00 6 -0UE sp2_sp3_17 H6 N12 C15 C16 -60.000 10.00 6 -0UE sp2_sp3_18 H6 N12 C15 H8 60.000 10.00 6 -0UE sp2_sp3_19 N21 C21 C22 H18 150.000 10.00 6 -0UE sp2_sp3_20 N21 C21 C22 C23 -90.000 10.00 6 -0UE sp2_sp3_21 N21 C21 C22 H19 30.000 10.00 6 -0UE sp2_sp3_22 O22 C21 C22 H18 -30.000 10.00 6 -0UE sp2_sp3_23 O22 C21 C22 C23 90.000 10.00 6 -0UE sp2_sp3_24 O22 C21 C22 H19 -150.000 10.00 6 -0UE sp3_sp3_46 C41 C42 C43 N44 180.000 10.00 3 -0UE sp3_sp3_47 C41 C42 C43 H45 -60.000 10.00 3 -0UE sp3_sp3_48 C41 C42 C43 H46 60.000 10.00 3 -0UE sp3_sp3_49 H43 C42 C43 N44 60.000 10.00 3 -0UE sp3_sp3_50 H43 C42 C43 H45 180.000 10.00 3 -0UE sp3_sp3_51 H43 C42 C43 H46 -60.000 10.00 3 -0UE sp3_sp3_52 H44 C42 C43 N44 -60.000 10.00 3 -0UE sp3_sp3_53 H44 C42 C43 H45 60.000 10.00 3 -0UE sp3_sp3_54 H44 C42 C43 H46 180.000 10.00 3 -0UE sp3_sp3_55 C42 C43 N44 H47 180.000 10.00 3 -0UE sp3_sp3_56 C42 C43 N44 H48 -60.000 10.00 3 -0UE sp3_sp3_57 H45 C43 N44 H47 60.000 10.00 3 -0UE sp3_sp3_58 H45 C43 N44 H48 180.000 10.00 3 -0UE sp3_sp3_59 H46 C43 N44 H47 -60.000 10.00 3 -0UE sp3_sp3_60 H46 C43 N44 H48 60.000 10.00 3 -0UE sp3_sp3_61 C40 C41 C42 C43 180.000 10.00 3 -0UE sp3_sp3_62 C40 C41 C42 H43 -60.000 10.00 3 -0UE sp3_sp3_63 C40 C41 C42 H44 60.000 10.00 3 -0UE sp3_sp3_64 H41 C41 C42 C43 60.000 10.00 3 -0UE sp3_sp3_65 H41 C41 C42 H43 180.000 10.00 3 -0UE sp3_sp3_66 H41 C41 C42 H44 -60.000 10.00 3 -0UE sp3_sp3_67 H42 C41 C42 C43 -60.000 10.00 3 -0UE sp3_sp3_68 H42 C41 C42 H43 60.000 10.00 3 -0UE sp3_sp3_69 H42 C41 C42 H44 180.000 10.00 3 -0UE sp2_sp2_25 C23 C24 N22 C25 180.000 5.00 2 -0UE sp2_sp2_26 C23 C24 N22 H22 0.000 5.00 2 -0UE sp2_sp2_27 O23 C24 N22 C25 0.000 5.00 2 -0UE sp2_sp2_28 O23 C24 N22 H22 180.000 5.00 2 -0UE sp2_sp3_25 C24 N22 C25 H23 0.000 10.00 6 -0UE sp2_sp3_26 C24 N22 C25 C26 120.000 10.00 6 -0UE sp2_sp3_27 C24 N22 C25 H24 -120.000 10.00 6 -0UE sp2_sp3_28 H22 N22 C25 H23 180.000 10.00 6 -0UE sp2_sp3_29 H22 N22 C25 C26 -60.000 10.00 6 -0UE sp2_sp3_30 H22 N22 C25 H24 60.000 10.00 6 -0UE sp2_sp2_29 C13 C14 N12 C15 180.000 5.00 2 -0UE sp2_sp2_30 C13 C14 N12 H6 0.000 5.00 2 -0UE sp2_sp2_31 O13 C14 N12 C15 0.000 5.00 2 -0UE sp2_sp2_32 O13 C14 N12 H6 180.000 5.00 2 -0UE sp2_sp3_31 O32 C31 C32 H34 150.000 10.00 6 -0UE sp2_sp3_32 O32 C31 C32 H35 -90.000 10.00 6 -0UE sp2_sp3_33 O32 C31 C32 H36 30.000 10.00 6 -0UE sp2_sp3_34 N31 C31 C32 H34 -30.000 10.00 6 -0UE sp2_sp3_35 N31 C31 C32 H35 90.000 10.00 6 -0UE sp2_sp3_36 N31 C31 C32 H36 -150.000 10.00 6 -0UE sp3_sp3_70 C39 C40 C41 C42 180.000 10.00 3 -0UE sp3_sp3_71 C39 C40 C41 H41 -60.000 10.00 3 -0UE sp3_sp3_72 C39 C40 C41 H42 60.000 10.00 3 -0UE sp3_sp3_73 H39 C40 C41 C42 60.000 10.00 3 -0UE sp3_sp3_74 H39 C40 C41 H41 180.000 10.00 3 -0UE sp3_sp3_75 H39 C40 C41 H42 -60.000 10.00 3 -0UE sp3_sp3_76 H40 C40 C41 C42 -60.000 10.00 3 -0UE sp3_sp3_77 H40 C40 C41 H41 60.000 10.00 3 -0UE sp3_sp3_78 H40 C40 C41 H42 180.000 10.00 3 -0UE sp3_sp3_79 N11 C39 C40 C41 180.000 10.00 3 -0UE sp3_sp3_80 N11 C39 C40 H39 -60.000 10.00 3 -0UE sp3_sp3_81 N11 C39 C40 H40 60.000 10.00 3 -0UE sp3_sp3_82 H37 C39 C40 C41 60.000 10.00 3 -0UE sp3_sp3_83 H37 C39 C40 H39 180.000 10.00 3 -0UE sp3_sp3_84 H37 C39 C40 H40 -60.000 10.00 3 -0UE sp3_sp3_85 H38 C39 C40 C41 -60.000 10.00 3 -0UE sp3_sp3_86 H38 C39 C40 H39 60.000 10.00 3 -0UE sp3_sp3_87 H38 C39 C40 H40 180.000 10.00 3 -0UE other_tor_4 O21 FE O22 C21 0.000 10.00 1 -0UE sp3_sp3_88 N22 C25 C26 C27 180.000 10.00 3 -0UE sp3_sp3_89 N22 C25 C26 H25 -60.000 10.00 3 -0UE sp3_sp3_90 N22 C25 C26 H26 60.000 10.00 3 -0UE sp3_sp3_91 H23 C25 C26 C27 60.000 10.00 3 -0UE sp3_sp3_92 H23 C25 C26 H25 180.000 10.00 3 -0UE sp3_sp3_93 H23 C25 C26 H26 -60.000 10.00 3 -0UE sp3_sp3_94 H24 C25 C26 C27 -60.000 10.00 3 -0UE sp3_sp3_95 H24 C25 C26 H25 60.000 10.00 3 -0UE sp3_sp3_96 H24 C25 C26 H26 180.000 10.00 3 -0UE other_tor_5 O21 FE O12 C11 90.000 10.00 1 -0UE other_tor_6 O21 FE O31 N31 90.000 10.00 1 -0UE sp2_sp3_37 N12 C14 C13 H4 0.000 10.00 6 -0UE sp2_sp3_38 N12 C14 C13 C12 120.000 10.00 6 -0UE sp2_sp3_39 N12 C14 C13 H5 -120.000 10.00 6 -0UE sp2_sp3_40 O13 C14 C13 H4 180.000 10.00 6 -0UE sp2_sp3_41 O13 C14 C13 C12 -60.000 10.00 6 -0UE sp2_sp3_42 O13 C14 C13 H5 60.000 10.00 6 -0UE sp3_sp3_97 C25 C26 C27 C28 180.000 10.00 3 -0UE sp3_sp3_98 C25 C26 C27 H27 -60.000 10.00 3 -0UE sp3_sp3_99 C25 C26 C27 H28 60.000 10.00 3 -0UE sp3_sp3_100 H25 C26 C27 C28 60.000 10.00 3 -0UE sp3_sp3_101 H25 C26 C27 H27 180.000 10.00 3 -0UE sp3_sp3_102 H25 C26 C27 H28 -60.000 10.00 3 -0UE sp3_sp3_103 H26 C26 C27 C28 -60.000 10.00 3 -0UE sp3_sp3_104 H26 C26 C27 H27 60.000 10.00 3 -0UE sp3_sp3_105 H26 C26 C27 H28 180.000 10.00 3 -0UE sp2_sp3_43 O11 N11 C39 H37 150.000 10.00 6 -0UE sp2_sp3_44 O11 N11 C39 C40 -90.000 10.00 6 -0UE sp2_sp3_45 O11 N11 C39 H38 30.000 10.00 6 -0UE sp2_sp3_46 C11 N11 C39 H37 -30.000 10.00 6 -0UE sp2_sp3_47 C11 N11 C39 C40 90.000 10.00 6 -0UE sp2_sp3_48 C11 N11 C39 H38 -150.000 10.00 6 -0UE sp2_sp3_49 C31 N31 C29 H31 150.000 10.00 6 -0UE sp2_sp3_50 C31 N31 C29 C28 -90.000 10.00 6 -0UE sp2_sp3_51 C31 N31 C29 H32 30.000 10.00 6 -0UE sp2_sp3_52 O31 N31 C29 H31 -30.000 10.00 6 -0UE sp2_sp3_53 O31 N31 C29 C28 90.000 10.00 6 -0UE sp2_sp3_54 O31 N31 C29 H32 -150.000 10.00 6 -0UE sp3_sp3_106 C11 C12 C13 C14 180.000 10.00 3 -0UE sp3_sp3_107 C11 C12 C13 H4 -60.000 10.00 3 -0UE sp3_sp3_108 C11 C12 C13 H5 60.000 10.00 3 -0UE sp3_sp3_109 H2 C12 C13 C14 60.000 10.00 3 -0UE sp3_sp3_110 H2 C12 C13 H4 180.000 10.00 3 -0UE sp3_sp3_111 H2 C12 C13 H5 -60.000 10.00 3 -0UE sp3_sp3_112 H3 C12 C13 C14 -60.000 10.00 3 -0UE sp3_sp3_113 H3 C12 C13 H4 60.000 10.00 3 -0UE sp3_sp3_114 H3 C12 C13 H5 180.000 10.00 3 -0UE sp2_sp3_55 N11 C11 C12 H2 150.000 10.00 6 -0UE sp2_sp3_56 N11 C11 C12 C13 -90.000 10.00 6 -0UE sp2_sp3_57 N11 C11 C12 H3 30.000 10.00 6 -0UE sp2_sp3_58 O12 C11 C12 H2 -30.000 10.00 6 -0UE sp2_sp3_59 O12 C11 C12 C13 90.000 10.00 6 -0UE sp2_sp3_60 O12 C11 C12 H3 -150.000 10.00 6 -0UE sp3_sp3_115 C26 C27 C28 C29 180.000 10.00 3 -0UE sp3_sp3_116 C26 C27 C28 H29 -60.000 10.00 3 -0UE sp3_sp3_117 C26 C27 C28 H30 60.000 10.00 3 -0UE sp3_sp3_118 H27 C27 C28 C29 60.000 10.00 3 -0UE sp3_sp3_119 H27 C27 C28 H29 180.000 10.00 3 -0UE sp3_sp3_120 H27 C27 C28 H30 -60.000 10.00 3 -0UE sp3_sp3_121 H28 C27 C28 C29 -60.000 10.00 3 -0UE sp3_sp3_122 H28 C27 C28 H29 60.000 10.00 3 -0UE sp3_sp3_123 H28 C27 C28 H30 180.000 10.00 3 -0UE sp3_sp3_124 C27 C28 C29 N31 180.000 10.00 3 -0UE sp3_sp3_125 C27 C28 C29 H31 -60.000 10.00 3 -0UE sp3_sp3_126 C27 C28 C29 H32 60.000 10.00 3 -0UE sp3_sp3_127 H29 C28 C29 N31 60.000 10.00 3 -0UE sp3_sp3_128 H29 C28 C29 H31 180.000 10.00 3 -0UE sp3_sp3_129 H29 C28 C29 H32 -60.000 10.00 3 -0UE sp3_sp3_130 H30 C28 C29 N31 -60.000 10.00 3 -0UE sp3_sp3_131 H30 C28 C29 H31 60.000 10.00 3 -0UE sp3_sp3_132 H30 C28 C29 H32 180.000 10.00 3 +0UE sp2_sp2_1 O13 C14 N12 C15 0.000 5.0 2 +0UE sp2_sp3_1 C14 N12 C15 C16 120.000 20.0 6 +0UE sp3_sp3_1 N12 C15 C16 C17 180.000 10.0 3 +0UE sp3_sp3_2 C15 C16 C17 C18 180.000 10.0 3 +0UE sp3_sp3_3 C16 C17 C18 C19 180.000 10.0 3 +0UE sp3_sp3_4 C17 C18 C19 N21 180.000 10.0 3 +0UE sp2_sp3_2 O21 N21 C19 C18 120.000 20.0 6 +0UE sp2_sp2_2 C22 C21 N21 C19 180.000 5.0 2 +0UE sp2_sp3_3 N21 C21 C22 C23 120.000 20.0 6 +0UE sp3_sp3_5 C21 C22 C23 C24 180.000 10.0 3 +0UE sp2_sp3_4 N22 C24 C23 C22 120.000 20.0 6 +0UE sp2_sp2_3 C23 C24 N22 C25 180.000 5.0 2 +0UE sp2_sp3_5 C24 N22 C25 C26 120.000 20.0 6 +0UE sp3_sp3_6 N22 C25 C26 C27 180.000 10.0 3 +0UE sp3_sp3_7 C25 C26 C27 C28 180.000 10.0 3 +0UE sp3_sp3_8 C26 C27 C28 C29 180.000 10.0 3 +0UE sp3_sp3_9 C27 C28 C29 N31 180.000 10.0 3 +0UE sp2_sp3_6 C31 N31 C29 C28 120.000 20.0 6 +0UE sp2_sp2_4 O32 C31 N31 O31 180.000 5.0 2 +0UE sp2_sp3_7 O32 C31 C32 H34 0.000 20.0 6 +0UE sp3_sp3_10 N11 C39 C40 C41 180.000 10.0 3 +0UE sp3_sp3_11 C39 C40 C41 C42 180.000 10.0 3 +0UE sp3_sp3_12 C40 C41 C42 C43 180.000 10.0 3 +0UE sp3_sp3_13 C41 C42 C43 N44 180.000 10.0 3 +0UE sp3_sp3_14 C42 C43 N44 H47 180.000 10.0 3 +0UE sp2_sp3_8 O11 N11 C39 C40 120.000 20.0 6 +0UE sp2_sp2_5 O12 C11 N11 O11 180.000 5.0 2 +0UE sp2_sp3_9 N11 C11 C12 C13 120.000 20.0 6 +0UE sp3_sp3_15 C11 C12 C13 C14 180.000 10.0 3 +0UE sp2_sp3_10 N12 C14 C13 C12 120.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -0UE plan-1 C11 0.020 -0UE plan-1 C39 0.020 -0UE plan-1 N11 0.020 -0UE plan-1 O11 0.020 -0UE plan-2 C11 0.020 -0UE plan-2 C12 0.020 -0UE plan-2 N11 0.020 -0UE plan-2 O12 0.020 -0UE plan-3 C13 0.020 -0UE plan-3 C14 0.020 -0UE plan-3 N12 0.020 -0UE plan-3 O13 0.020 -0UE plan-4 C14 0.020 -0UE plan-4 C15 0.020 -0UE plan-4 H6 0.020 -0UE plan-4 N12 0.020 -0UE plan-5 C19 0.020 -0UE plan-5 C21 0.020 -0UE plan-5 N21 0.020 -0UE plan-5 O21 0.020 -0UE plan-6 C21 0.020 -0UE plan-6 C22 0.020 -0UE plan-6 N21 0.020 -0UE plan-6 O22 0.020 -0UE plan-7 C23 0.020 -0UE plan-7 C24 0.020 -0UE plan-7 N22 0.020 -0UE plan-7 O23 0.020 -0UE plan-8 C24 0.020 -0UE plan-8 C25 0.020 -0UE plan-8 H22 0.020 -0UE plan-8 N22 0.020 -0UE plan-9 C29 0.020 -0UE plan-9 C31 0.020 -0UE plan-9 N31 0.020 -0UE plan-9 O31 0.020 +0UE plan-1 C11 0.020 +0UE plan-1 C39 0.020 +0UE plan-1 N11 0.020 +0UE plan-1 O11 0.020 +0UE plan-2 C11 0.020 +0UE plan-2 C12 0.020 +0UE plan-2 N11 0.020 +0UE plan-2 O12 0.020 +0UE plan-3 C13 0.020 +0UE plan-3 C14 0.020 +0UE plan-3 N12 0.020 +0UE plan-3 O13 0.020 +0UE plan-4 C14 0.020 +0UE plan-4 C15 0.020 +0UE plan-4 H6 0.020 +0UE plan-4 N12 0.020 +0UE plan-5 C19 0.020 +0UE plan-5 C21 0.020 +0UE plan-5 N21 0.020 +0UE plan-5 O21 0.020 +0UE plan-6 C21 0.020 +0UE plan-6 C22 0.020 +0UE plan-6 N21 0.020 +0UE plan-6 O22 0.020 +0UE plan-7 C23 0.020 +0UE plan-7 C24 0.020 +0UE plan-7 N22 0.020 +0UE plan-7 O23 0.020 +0UE plan-8 C24 0.020 +0UE plan-8 C25 0.020 +0UE plan-8 H22 0.020 +0UE plan-8 N22 0.020 +0UE plan-9 C29 0.020 +0UE plan-9 C31 0.020 +0UE plan-9 N31 0.020 +0UE plan-9 O31 0.020 0UE plan-10 C31 0.020 0UE plan-10 C32 0.020 0UE plan-10 N31 0.020 0UE plan-10 O32 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0UE acedrg 311 'dictionary generator' +0UE 'acedrg_database' 12 'data source' +0UE rdkit 2019.09.1 'Chemoinformatics tool' +0UE servalcat 0.4.93 'optimization tool' +0UE metalCoord 0.1.63 'metal coordination analysis' diff --git a/1/118.cif b/1/118.cif index e948f763c..e7522ad41 100644 --- a/1/118.cif +++ b/1/118.cif @@ -7,63 +7,64 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -118 118 'TETRAPHENYLANTIMONIUM ION ' NON-POLYMER 45 25 . +118 118 "TETRAPHENYLANTIMONIUM ION" NON-POLYMER 44 24 . data_comp_118 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -118 H2B H H 0.000 71.086 135.894 82.481 -118 C2B C CR16 0.000 72.058 136.262 82.177 -118 C3B C CR16 0.000 72.852 135.483 81.420 -118 H3B H H 0.000 72.525 134.496 81.116 -118 C4B C CR16 0.000 74.100 135.965 81.034 -118 H4B H H 0.000 74.746 135.345 80.425 -118 C5B C CR16 0.000 74.541 137.265 81.430 -118 H5B H H 0.000 75.514 137.627 81.123 -118 C1B C CR6 0.000 72.473 137.561 82.585 -118 C6B C CR16 0.000 73.726 138.049 82.199 -118 H6B H H 0.000 74.047 139.037 82.506 -118 SB SB SB 1.000 71.372 138.628 83.619 -118 C1D C CR6 0.000 72.102 138.944 85.327 -118 C2D C CR16 0.000 71.313 138.995 86.498 -118 H2D H H 0.000 70.243 138.845 86.430 -118 C3D C CR16 0.000 71.883 139.230 87.705 -118 H3D H H 0.000 71.272 139.268 88.599 -118 C4D C CR16 0.000 73.264 139.423 87.788 -118 H4D H H 0.000 73.720 139.610 88.752 -118 C5D C CR16 0.000 74.069 139.378 86.640 -118 H5D H H 0.000 75.139 139.526 86.718 -118 C6D C CR16 0.000 73.491 139.145 85.419 -118 H6D H H 0.000 74.103 139.116 84.526 -118 C1C C CR6 0.000 69.727 137.523 83.752 -118 C2C C CR16 0.000 69.470 136.656 84.821 -118 H2C H H 0.000 70.186 136.572 85.629 -118 C3C C CR16 0.000 68.302 135.902 84.852 -118 H3C H H 0.000 68.107 135.241 85.687 -118 C4C C CR16 0.000 67.390 135.996 83.818 -118 H4C H H 0.000 66.480 135.409 83.844 -118 C5C C CR16 0.000 67.639 136.842 82.746 -118 H5C H H 0.000 66.925 136.910 81.935 -118 C6C C CR16 0.000 68.792 137.596 82.710 -118 H6C H H 0.000 68.978 138.252 81.868 -118 C1A C CR6 0.000 70.969 140.315 82.849 -118 C6A C CR16 0.000 69.641 140.546 82.409 -118 H6A H H 0.000 68.897 139.767 82.520 -118 C5A C CR16 0.000 69.284 141.762 81.837 -118 H5A H H 0.000 68.268 141.930 81.501 -118 C4A C CR16 0.000 70.249 142.768 81.699 -118 H4A H H 0.000 69.977 143.717 81.253 -118 C3A C CR16 0.000 71.577 142.554 82.138 -118 H3A H H 0.000 72.317 143.337 82.028 -118 C2A C CR16 0.000 71.929 141.339 82.710 -118 H2A H H 0.000 72.944 141.177 83.051 +118 SB SB SB SB 4.00 71.228 138.585 83.575 +118 C1A C1A C CR6 -1 70.831 140.454 82.697 +118 C2A C2A C CR16 0 71.871 141.363 82.549 +118 C3A C3A C CR16 0 71.640 142.595 81.990 +118 C4A C4A C CR16 0 70.370 142.932 81.575 +118 C5A C5A C CR16 0 69.329 142.041 81.715 +118 C6A C6A C CR16 0 69.556 140.809 82.272 +118 C1C C1C C CR6 -1 69.499 137.404 83.773 +118 C6C C6C C CR16 0 68.622 137.285 82.702 +118 C5C C5C C CR16 0 67.539 136.447 82.783 +118 C4C C4C C CR16 0 67.321 135.719 83.931 +118 C3C C3C C CR16 0 68.181 135.825 85.001 +118 C2C C2C C CR16 0 69.265 136.664 84.925 +118 C1D C1D C CR6 -1 72.128 138.976 85.435 +118 C6D C6D C CR16 0 73.509 139.089 85.539 +118 C5D C5D C CR16 0 74.093 139.358 86.751 +118 C4D C4D C CR16 0 73.306 139.518 87.870 +118 C3D C3D C CR16 0 71.935 139.409 87.783 +118 C2D C2D C CR16 0 71.348 139.141 86.572 +118 C6B C6B C CR16 0 73.768 137.981 81.988 +118 C5B C5B C CR16 0 74.632 137.227 81.235 +118 C4B C4B C CR16 0 74.271 135.956 80.845 +118 C3B C3B C CR16 0 73.049 135.434 81.207 +118 C2B C2B C CR16 0 72.183 136.184 81.961 +118 C1B C1B C CR6 -1 72.533 137.467 82.364 +118 H2A H2A H H 0 72.743 141.143 82.830 +118 H3A H3A H H 0 72.346 143.213 81.889 +118 H4A H4A H H 0 70.213 143.779 81.190 +118 H5A H5A H H 0 68.463 142.282 81.426 +118 H6A H6A H H 0 68.836 140.209 82.364 +118 H6C H6C H H 0 68.763 137.779 81.911 +118 H5C H5C H H 0 66.943 136.366 82.055 +118 H4C H4C H H 0 66.575 135.142 83.985 +118 H3C H3C H H 0 68.022 135.322 85.784 +118 H2C H2C H H 0 69.847 136.728 85.662 +118 H6D H6D H H 0 74.057 138.982 84.781 +118 H5D H5D H H 0 75.031 139.434 86.823 +118 H4D H4D H H 0 73.709 139.703 88.704 +118 H3D H3D H H 0 71.406 139.520 88.556 +118 H2D H2D H H 0 70.409 139.068 86.524 +118 H6B H6B H H 0 74.026 138.849 82.251 +118 H5B H5B H H 0 75.472 137.575 80.981 +118 H4B H4B H H 0 74.865 135.439 80.326 +118 H3B H3B H H 0 72.811 134.562 80.934 +118 H2B H2B H H 0 71.350 135.816 82.203 loop_ _chem_comp_tree.comp_id @@ -74,110 +75,160 @@ _chem_comp_tree.connect_type 118 H2B n/a C2B START 118 C2B H2B C1B . 118 C3B C2B C4B . -118 H3B C3B . . +118 H3B C3B . . 118 C4B C3B C5B . -118 H4B C4B . . +118 H4B C4B . . 118 C5B C4B H5B . -118 H5B C5B . . -118 C1B C2B SB . +118 H5B C5B . . +118 C1B C2B SB . 118 C6B C1B H6B . -118 H6B C6B . . -118 SB C1B C1A . -118 C1D SB C2D . +118 H6B C6B . . +118 SB C1B C1A . +118 C1D SB C2D . 118 C2D C1D C3D . -118 H2D C2D . . +118 H2D C2D . . 118 C3D C2D C4D . -118 H3D C3D . . +118 H3D C3D . . 118 C4D C3D C5D . -118 H4D C4D . . +118 H4D C4D . . 118 C5D C4D C6D . -118 H5D C5D . . +118 H5D C5D . . 118 C6D C5D H6D . -118 H6D C6D . . -118 C1C SB C2C . +118 H6D C6D . . +118 C1C SB C2C . 118 C2C C1C C3C . -118 H2C C2C . . +118 H2C C2C . . 118 C3C C2C C4C . -118 H3C C3C . . +118 H3C C3C . . 118 C4C C3C C5C . -118 H4C C4C . . +118 H4C C4C . . 118 C5C C4C C6C . -118 H5C C5C . . +118 H5C C5C . . 118 C6C C5C H6C . -118 H6C C6C . . -118 C1A SB C6A . +118 H6C C6C . . +118 C1A SB C6A . 118 C6A C1A C5A . -118 H6A C6A . . +118 H6A C6A . . 118 C5A C6A C4A . -118 H5A C5A . . +118 H5A C5A . . 118 C4A C5A C3A . -118 H4A C4A . . +118 H4A C4A . . 118 C3A C4A C2A . -118 H3A C3A . . +118 H3A C3A . . 118 C2A C3A H2A . -118 H2A C2A . END -118 C1A C2A . ADD -118 C1C C6C . ADD -118 C1D C6D . ADD -118 C6B C5B . ADD +118 H2A C2A . END +118 C1A C2A . ADD +118 C1C C6C . ADD +118 C1D C6D . ADD +118 C6B C5B . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +118 C1A C[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +118 C2A C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|C<3>,2|H<1>} +118 C3A C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +118 C4A C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|H<1>} +118 C5A C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +118 C6A C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|C<3>,2|H<1>} +118 C1C C[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +118 C6C C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|C<3>,2|H<1>} +118 C5C C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +118 C4C C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|H<1>} +118 C3C C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +118 C2C C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|C<3>,2|H<1>} +118 C1D C[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +118 C6D C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|C<3>,2|H<1>} +118 C5D C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +118 C4D C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|H<1>} +118 C3D C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +118 C2D C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|C<3>,2|H<1>} +118 C6B C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|C<3>,2|H<1>} +118 C5B C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +118 C4B C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|H<1>} +118 C3B C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +118 C2B C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|C<3>,2|H<1>} +118 C1B C[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +118 H2A H(C[6a]C[6a]2) +118 H3A H(C[6a]C[6a]2) +118 H4A H(C[6a]C[6a]2) +118 H5A H(C[6a]C[6a]2) +118 H6A H(C[6a]C[6a]2) +118 H6C H(C[6a]C[6a]2) +118 H5C H(C[6a]C[6a]2) +118 H4C H(C[6a]C[6a]2) +118 H3C H(C[6a]C[6a]2) +118 H2C H(C[6a]C[6a]2) +118 H6D H(C[6a]C[6a]2) +118 H5D H(C[6a]C[6a]2) +118 H4D H(C[6a]C[6a]2) +118 H3D H(C[6a]C[6a]2) +118 H2D H(C[6a]C[6a]2) +118 H6B H(C[6a]C[6a]2) +118 H5B H(C[6a]C[6a]2) +118 H4B H(C[6a]C[6a]2) +118 H3B H(C[6a]C[6a]2) +118 H2B H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -118 C1A SB single 1.898 0.020 1.898 0.020 -118 C1C SB single 1.986 0.020 1.986 0.020 -118 C1D SB single 1.884 0.020 1.884 0.020 -118 SB C1B single 1.849 0.020 1.849 0.020 -118 C1A C2A single 1.390 0.020 1.390 0.020 -118 C6A C1A double 1.390 0.020 1.390 0.020 -118 C2A C3A double 1.390 0.020 1.390 0.020 -118 H2A C2A single 1.082 0.013 0.975 0.010 -118 C3A C4A single 1.390 0.020 1.390 0.020 -118 H3A C3A single 1.082 0.013 0.975 0.010 -118 C4A C5A double 1.390 0.020 1.390 0.020 -118 H4A C4A single 1.082 0.013 0.975 0.010 -118 C5A C6A single 1.390 0.020 1.390 0.020 -118 H5A C5A single 1.082 0.013 0.975 0.010 -118 H6A C6A single 1.082 0.013 0.975 0.010 -118 C1C C6C single 1.390 0.020 1.390 0.020 -118 C2C C1C double 1.390 0.020 1.390 0.020 -118 C6C C5C double 1.390 0.020 1.390 0.020 -118 H6C C6C single 1.082 0.013 0.975 0.010 -118 C5C C4C single 1.390 0.020 1.390 0.020 -118 H5C C5C single 1.082 0.013 0.975 0.010 -118 C4C C3C double 1.390 0.020 1.390 0.020 -118 H4C C4C single 1.082 0.013 0.975 0.010 -118 C3C C2C single 1.390 0.020 1.390 0.020 -118 H3C C3C single 1.082 0.013 0.975 0.010 -118 H2C C2C single 1.082 0.013 0.975 0.010 -118 C1D C6D single 1.390 0.020 1.390 0.020 -118 C2D C1D double 1.390 0.020 1.390 0.020 -118 C6D C5D double 1.390 0.020 1.390 0.020 -118 H6D C6D single 1.082 0.013 0.975 0.010 -118 C5D C4D single 1.390 0.020 1.390 0.020 -118 H5D C5D single 1.082 0.013 0.975 0.010 -118 C4D C3D double 1.390 0.020 1.390 0.020 -118 H4D C4D single 1.082 0.013 0.975 0.010 -118 C3D C2D single 1.390 0.020 1.390 0.020 -118 H3D C3D single 1.082 0.013 0.975 0.010 -118 H2D C2D single 1.082 0.013 0.975 0.010 -118 C6B C5B double 1.390 0.020 1.390 0.020 -118 C6B C1B single 1.390 0.020 1.390 0.020 -118 H6B C6B single 1.082 0.013 0.975 0.010 -118 C5B C4B single 1.390 0.020 1.390 0.020 -118 H5B C5B single 1.082 0.013 0.975 0.010 -118 C4B C3B double 1.390 0.020 1.390 0.020 -118 H4B C4B single 1.082 0.013 0.975 0.010 -118 C3B C2B single 1.390 0.020 1.390 0.020 -118 H3B C3B single 1.082 0.013 0.975 0.010 -118 C1B C2B double 1.390 0.020 1.390 0.020 -118 C2B H2B single 1.082 0.013 0.975 0.010 +118 SB C1A SINGLE n 2.1 0.02 2.1 0.02 +118 SB C1C SINGLE n 2.1 0.02 2.1 0.02 +118 SB C1D SINGLE n 2.1 0.02 2.1 0.02 +118 SB C1B SINGLE n 2.1 0.02 2.1 0.02 +118 C1A C2A DOUBLE y 1.391 0.0200 1.391 0.0200 +118 C1A C6A SINGLE y 1.391 0.0200 1.391 0.0200 +118 C2A C3A SINGLE y 1.372 0.0133 1.372 0.0133 +118 C3A C4A DOUBLE y 1.376 0.0151 1.376 0.0151 +118 C4A C5A SINGLE y 1.376 0.0151 1.376 0.0151 +118 C5A C6A DOUBLE y 1.372 0.0133 1.372 0.0133 +118 C1C C6C DOUBLE y 1.391 0.0200 1.391 0.0200 +118 C1C C2C SINGLE y 1.391 0.0200 1.391 0.0200 +118 C6C C5C SINGLE y 1.372 0.0133 1.372 0.0133 +118 C5C C4C DOUBLE y 1.376 0.0151 1.376 0.0151 +118 C4C C3C SINGLE y 1.376 0.0151 1.376 0.0151 +118 C3C C2C DOUBLE y 1.372 0.0133 1.372 0.0133 +118 C1D C6D DOUBLE y 1.391 0.0200 1.391 0.0200 +118 C1D C2D SINGLE y 1.391 0.0200 1.391 0.0200 +118 C6D C5D SINGLE y 1.372 0.0133 1.372 0.0133 +118 C5D C4D DOUBLE y 1.376 0.0151 1.376 0.0151 +118 C4D C3D SINGLE y 1.376 0.0151 1.376 0.0151 +118 C3D C2D DOUBLE y 1.372 0.0133 1.372 0.0133 +118 C6B C5B DOUBLE y 1.372 0.0133 1.372 0.0133 +118 C6B C1B SINGLE y 1.391 0.0200 1.391 0.0200 +118 C5B C4B SINGLE y 1.376 0.0151 1.376 0.0151 +118 C4B C3B DOUBLE y 1.376 0.0151 1.376 0.0151 +118 C3B C2B SINGLE y 1.372 0.0133 1.372 0.0133 +118 C2B C1B DOUBLE y 1.391 0.0200 1.391 0.0200 +118 C2A H2A SINGLE n 1.085 0.0150 0.943 0.0200 +118 C3A H3A SINGLE n 1.085 0.0150 0.944 0.0172 +118 C4A H4A SINGLE n 1.085 0.0150 0.944 0.0172 +118 C5A H5A SINGLE n 1.085 0.0150 0.944 0.0172 +118 C6A H6A SINGLE n 1.085 0.0150 0.943 0.0200 +118 C6C H6C SINGLE n 1.085 0.0150 0.943 0.0200 +118 C5C H5C SINGLE n 1.085 0.0150 0.944 0.0172 +118 C4C H4C SINGLE n 1.085 0.0150 0.944 0.0172 +118 C3C H3C SINGLE n 1.085 0.0150 0.944 0.0172 +118 C2C H2C SINGLE n 1.085 0.0150 0.943 0.0200 +118 C6D H6D SINGLE n 1.085 0.0150 0.943 0.0200 +118 C5D H5D SINGLE n 1.085 0.0150 0.944 0.0172 +118 C4D H4D SINGLE n 1.085 0.0150 0.944 0.0172 +118 C3D H3D SINGLE n 1.085 0.0150 0.944 0.0172 +118 C2D H2D SINGLE n 1.085 0.0150 0.943 0.0200 +118 C6B H6B SINGLE n 1.085 0.0150 0.943 0.0200 +118 C5B H5B SINGLE n 1.085 0.0150 0.944 0.0172 +118 C4B H4B SINGLE n 1.085 0.0150 0.944 0.0172 +118 C3B H3B SINGLE n 1.085 0.0150 0.944 0.0172 +118 C2B H2B SINGLE n 1.085 0.0150 0.943 0.0200 loop_ _chem_comp_angle.comp_id @@ -186,84 +237,84 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -118 H2B C2B C3B 120.000 3.000 -118 H2B C2B C1B 120.000 3.000 -118 C3B C2B C1B 120.000 3.000 -118 C2B C3B H3B 120.000 3.000 -118 C2B C3B C4B 120.000 3.000 -118 H3B C3B C4B 120.000 3.000 -118 C3B C4B H4B 120.000 3.000 -118 C3B C4B C5B 120.000 3.000 -118 H4B C4B C5B 120.000 3.000 -118 C4B C5B H5B 120.000 3.000 -118 C4B C5B C6B 120.000 3.000 -118 H5B C5B C6B 120.000 3.000 -118 C2B C1B C6B 120.000 3.000 -118 C2B C1B SB 120.000 3.000 -118 C6B C1B SB 120.000 3.000 -118 C1B C6B H6B 120.000 3.000 -118 C1B C6B C5B 120.000 3.000 -118 H6B C6B C5B 120.000 3.000 -118 C1B SB C1D 111.898 3.000 -118 C1B SB C1C 102.095 3.000 -118 C1B SB C1A 114.361 3.000 -118 C1D SB C1C 110.702 3.000 -118 C1D SB C1A 107.518 3.000 -118 C1C SB C1A 110.235 3.000 -118 SB C1D C2D 120.000 3.000 -118 SB C1D C6D 120.000 3.000 -118 C2D C1D C6D 120.000 3.000 -118 C1D C2D H2D 120.000 3.000 -118 C1D C2D C3D 120.000 3.000 -118 H2D C2D C3D 120.000 3.000 -118 C2D C3D H3D 120.000 3.000 -118 C2D C3D C4D 120.000 3.000 -118 H3D C3D C4D 120.000 3.000 -118 C3D C4D H4D 120.000 3.000 -118 C3D C4D C5D 120.000 3.000 -118 H4D C4D C5D 120.000 3.000 -118 C4D C5D H5D 120.000 3.000 -118 C4D C5D C6D 120.000 3.000 -118 H5D C5D C6D 120.000 3.000 -118 C5D C6D H6D 120.000 3.000 -118 C5D C6D C1D 120.000 3.000 -118 H6D C6D C1D 120.000 3.000 -118 SB C1C C2C 120.000 3.000 -118 SB C1C C6C 120.000 3.000 -118 C2C C1C C6C 120.000 3.000 -118 C1C C2C H2C 120.000 3.000 -118 C1C C2C C3C 120.000 3.000 -118 H2C C2C C3C 120.000 3.000 -118 C2C C3C H3C 120.000 3.000 -118 C2C C3C C4C 120.000 3.000 -118 H3C C3C C4C 120.000 3.000 -118 C3C C4C H4C 120.000 3.000 -118 C3C C4C C5C 120.000 3.000 -118 H4C C4C C5C 120.000 3.000 -118 C4C C5C H5C 120.000 3.000 -118 C4C C5C C6C 120.000 3.000 -118 H5C C5C C6C 120.000 3.000 -118 C5C C6C H6C 120.000 3.000 -118 C5C C6C C1C 120.000 3.000 -118 H6C C6C C1C 120.000 3.000 -118 SB C1A C6A 120.000 3.000 -118 SB C1A C2A 120.000 3.000 -118 C6A C1A C2A 120.000 3.000 -118 C1A C6A H6A 120.000 3.000 -118 C1A C6A C5A 120.000 3.000 -118 H6A C6A C5A 120.000 3.000 -118 C6A C5A H5A 120.000 3.000 -118 C6A C5A C4A 120.000 3.000 -118 H5A C5A C4A 120.000 3.000 -118 C5A C4A H4A 120.000 3.000 -118 C5A C4A C3A 120.000 3.000 -118 H4A C4A C3A 120.000 3.000 -118 C4A C3A H3A 120.000 3.000 -118 C4A C3A C2A 120.000 3.000 -118 H3A C3A C2A 120.000 3.000 -118 C3A C2A H2A 120.000 3.000 -118 C3A C2A C1A 120.000 3.000 -118 H2A C2A C1A 120.000 3.000 +118 SB C1A C2A 119.8580 5.0 +118 SB C1A C6A 119.8580 5.0 +118 SB C1C C6C 119.8580 5.0 +118 SB C1C C2C 119.8580 5.0 +118 SB C1D C6D 119.8580 5.0 +118 SB C1D C2D 119.8580 5.0 +118 SB C1B C6B 119.8580 5.0 +118 SB C1B C2B 119.8580 5.0 +118 C2A C1A C6A 120.284 3.00 +118 C1A C2A C3A 120.284 1.50 +118 C1A C2A H2A 120.556 1.50 +118 C3A C2A H2A 119.160 1.50 +118 C2A C3A C4A 119.509 1.50 +118 C2A C3A H3A 120.512 1.50 +118 C4A C3A H3A 119.978 1.50 +118 C3A C4A C5A 120.128 1.50 +118 C3A C4A H4A 119.936 1.50 +118 C5A C4A H4A 119.936 1.50 +118 C4A C5A C6A 119.509 1.50 +118 C4A C5A H5A 119.978 1.50 +118 C6A C5A H5A 120.512 1.50 +118 C1A C6A C5A 120.284 1.50 +118 C1A C6A H6A 120.556 1.50 +118 C5A C6A H6A 119.160 1.50 +118 C6C C1C C2C 120.284 3.00 +118 C1C C6C C5C 120.284 1.50 +118 C1C C6C H6C 120.556 1.50 +118 C5C C6C H6C 119.160 1.50 +118 C6C C5C C4C 119.509 1.50 +118 C6C C5C H5C 120.512 1.50 +118 C4C C5C H5C 119.978 1.50 +118 C5C C4C C3C 120.128 1.50 +118 C5C C4C H4C 119.936 1.50 +118 C3C C4C H4C 119.936 1.50 +118 C4C C3C C2C 119.509 1.50 +118 C4C C3C H3C 119.978 1.50 +118 C2C C3C H3C 120.512 1.50 +118 C1C C2C C3C 120.284 1.50 +118 C1C C2C H2C 120.556 1.50 +118 C3C C2C H2C 119.160 1.50 +118 C6D C1D C2D 120.284 3.00 +118 C1D C6D C5D 120.284 1.50 +118 C1D C6D H6D 120.556 1.50 +118 C5D C6D H6D 119.160 1.50 +118 C6D C5D C4D 119.509 1.50 +118 C6D C5D H5D 120.512 1.50 +118 C4D C5D H5D 119.978 1.50 +118 C5D C4D C3D 120.128 1.50 +118 C5D C4D H4D 119.936 1.50 +118 C3D C4D H4D 119.936 1.50 +118 C4D C3D C2D 119.509 1.50 +118 C4D C3D H3D 119.978 1.50 +118 C2D C3D H3D 120.512 1.50 +118 C1D C2D C3D 120.284 1.50 +118 C1D C2D H2D 120.556 1.50 +118 C3D C2D H2D 119.160 1.50 +118 C5B C6B C1B 120.284 1.50 +118 C5B C6B H6B 119.160 1.50 +118 C1B C6B H6B 120.556 1.50 +118 C6B C5B C4B 119.509 1.50 +118 C6B C5B H5B 120.512 1.50 +118 C4B C5B H5B 119.978 1.50 +118 C5B C4B C3B 120.128 1.50 +118 C5B C4B H4B 119.936 1.50 +118 C3B C4B H4B 119.936 1.50 +118 C4B C3B C2B 119.509 1.50 +118 C4B C3B H3B 119.978 1.50 +118 C2B C3B H3B 120.512 1.50 +118 C3B C2B C1B 120.284 1.50 +118 C3B C2B H2B 119.160 1.50 +118 C1B C2B H2B 120.556 1.50 +118 C6B C1B C2B 120.284 3.00 +118 C1B SB C1C 109.15 6.04 +118 C1B SB C1D 109.15 6.04 +118 C1B SB C1A 109.15 6.04 +118 C1C SB C1D 109.15 6.04 +118 C1C SB C1A 109.15 6.04 +118 C1D SB C1A 109.15 6.04 loop_ _chem_comp_tor.comp_id @@ -275,85 +326,134 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -118 CONST_1 H2B C2B C3B C4B 180.000 0.000 0 -118 CONST_2 C2B C3B C4B C5B 0.000 0.000 0 -118 CONST_3 C3B C4B C5B C6B 0.000 0.000 0 -118 CONST_4 H2B C2B C1B SB 0.000 0.000 0 -118 CONST_5 C2B C1B C6B C5B 0.000 0.000 0 -118 CONST_6 C1B C6B C5B C4B 0.000 0.000 0 -118 var_1 C2B C1B SB C1A -122.611 20.000 1 -118 var_2 C1B SB C1D C2D -141.999 20.000 1 -118 CONST_7 SB C1D C6D C5D 180.000 0.000 0 -118 CONST_8 SB C1D C2D C3D 180.000 0.000 0 -118 CONST_9 C1D C2D C3D C4D 0.000 0.000 0 -118 CONST_10 C2D C3D C4D C5D 0.000 0.000 0 -118 CONST_11 C3D C4D C5D C6D 0.000 0.000 0 -118 CONST_12 C4D C5D C6D C1D 0.000 0.000 0 -118 var_3 C1B SB C1C C2C 94.497 20.000 1 -118 CONST_13 SB C1C C6C C5C 180.000 0.000 0 -118 CONST_14 SB C1C C2C C3C 180.000 0.000 0 -118 CONST_15 C1C C2C C3C C4C 0.000 0.000 0 -118 CONST_16 C2C C3C C4C C5C 0.000 0.000 0 -118 CONST_17 C3C C4C C5C C6C 0.000 0.000 0 -118 CONST_18 C4C C5C C6C C1C 0.000 0.000 0 -118 var_4 C1B SB C1A C6A 110.707 20.000 1 -118 CONST_19 SB C1A C2A C3A 180.000 0.000 0 -118 CONST_20 SB C1A C6A C5A 180.000 0.000 0 -118 CONST_21 C1A C6A C5A C4A 0.000 0.000 0 -118 CONST_22 C6A C5A C4A C3A 0.000 0.000 0 -118 CONST_23 C5A C4A C3A C2A 0.000 0.000 0 -118 CONST_24 C4A C3A C2A C1A 0.000 0.000 0 +118 const_0 C6A C1A C2A C3A 0.000 0.0 1 +118 const_1 C2A C1A C6A C5A 0.000 0.0 1 +118 const_2 C1C C2C C3C C4C 0.000 0.0 1 +118 const_3 C2D C1D C6D C5D 0.000 0.0 1 +118 const_4 C6D C1D C2D C3D 0.000 0.0 1 +118 const_5 C4D C5D C6D C1D 0.000 0.0 1 +118 const_6 C3D C4D C5D C6D 0.000 0.0 1 +118 const_7 C2D C3D C4D C5D 0.000 0.0 1 +118 const_8 C1D C2D C3D C4D 0.000 0.0 1 +118 const_9 C4B C5B C6B C1B 0.000 0.0 1 +118 const_10 C2B C1B C6B C5B 0.000 0.0 1 +118 const_11 C3B C4B C5B C6B 0.000 0.0 1 +118 const_12 C1A C2A C3A C4A 0.000 0.0 1 +118 const_13 C2B C3B C4B C5B 0.000 0.0 1 +118 const_14 C1B C2B C3B C4B 0.000 0.0 1 +118 const_15 C6B C1B C2B C3B 0.000 0.0 1 +118 const_16 C2A C3A C4A C5A 0.000 0.0 1 +118 const_17 C3A C4A C5A C6A 0.000 0.0 1 +118 const_18 C4A C5A C6A C1A 0.000 0.0 1 +118 const_19 C6C C1C C2C C3C 0.000 0.0 1 +118 const_20 C2C C1C C6C C5C 0.000 0.0 1 +118 const_21 C4C C5C C6C C1C 0.000 0.0 1 +118 const_22 C3C C4C C5C C6C 0.000 0.0 1 +118 const_23 C2C C3C C4C C5C 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +118 plan-5 SB 0.060 +118 plan-5 C1A 0.060 +118 plan-5 C2A 0.060 +118 plan-5 C6A 0.060 +118 plan-6 SB 0.060 +118 plan-6 C1C 0.060 +118 plan-6 C6C 0.060 +118 plan-6 C2C 0.060 +118 plan-7 SB 0.060 +118 plan-7 C1D 0.060 +118 plan-7 C6D 0.060 +118 plan-7 C2D 0.060 +118 plan-8 SB 0.060 +118 plan-8 C1B 0.060 +118 plan-8 C6B 0.060 +118 plan-8 C2B 0.060 118 plan-1 C1A 0.020 -118 plan-1 SB 0.020 118 plan-1 C2A 0.020 -118 plan-1 C6A 0.020 118 plan-1 C3A 0.020 118 plan-1 C4A 0.020 118 plan-1 C5A 0.020 +118 plan-1 C6A 0.020 118 plan-1 H2A 0.020 118 plan-1 H3A 0.020 118 plan-1 H4A 0.020 118 plan-1 H5A 0.020 118 plan-1 H6A 0.020 118 plan-2 C1C 0.020 -118 plan-2 SB 0.020 -118 plan-2 C6C 0.020 118 plan-2 C2C 0.020 -118 plan-2 C5C 0.020 -118 plan-2 C4C 0.020 118 plan-2 C3C 0.020 -118 plan-2 H6C 0.020 -118 plan-2 H5C 0.020 -118 plan-2 H4C 0.020 -118 plan-2 H3C 0.020 +118 plan-2 C4C 0.020 +118 plan-2 C5C 0.020 +118 plan-2 C6C 0.020 118 plan-2 H2C 0.020 +118 plan-2 H3C 0.020 +118 plan-2 H4C 0.020 +118 plan-2 H5C 0.020 +118 plan-2 H6C 0.020 118 plan-3 C1D 0.020 -118 plan-3 SB 0.020 -118 plan-3 C6D 0.020 118 plan-3 C2D 0.020 -118 plan-3 C5D 0.020 -118 plan-3 C4D 0.020 118 plan-3 C3D 0.020 -118 plan-3 H6D 0.020 -118 plan-3 H5D 0.020 -118 plan-3 H4D 0.020 -118 plan-3 H3D 0.020 +118 plan-3 C4D 0.020 +118 plan-3 C5D 0.020 +118 plan-3 C6D 0.020 118 plan-3 H2D 0.020 -118 plan-4 C6B 0.020 -118 plan-4 C5B 0.020 +118 plan-3 H3D 0.020 +118 plan-3 H4D 0.020 +118 plan-3 H5D 0.020 +118 plan-3 H6D 0.020 118 plan-4 C1B 0.020 -118 plan-4 H6B 0.020 -118 plan-4 C4B 0.020 -118 plan-4 C3B 0.020 118 plan-4 C2B 0.020 -118 plan-4 H5B 0.020 -118 plan-4 H4B 0.020 -118 plan-4 H3B 0.020 +118 plan-4 C3B 0.020 +118 plan-4 C4B 0.020 +118 plan-4 C5B 0.020 +118 plan-4 C6B 0.020 118 plan-4 H2B 0.020 -118 plan-4 SB 0.020 +118 plan-4 H3B 0.020 +118 plan-4 H4B 0.020 +118 plan-4 H5B 0.020 +118 plan-4 H6B 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +118 ring-1 C1A YES +118 ring-1 C2A YES +118 ring-1 C3A YES +118 ring-1 C4A YES +118 ring-1 C5A YES +118 ring-1 C6A YES +118 ring-2 C1C YES +118 ring-2 C6C YES +118 ring-2 C5C YES +118 ring-2 C4C YES +118 ring-2 C3C YES +118 ring-2 C2C YES +118 ring-3 C1D YES +118 ring-3 C6D YES +118 ring-3 C5D YES +118 ring-3 C4D YES +118 ring-3 C3D YES +118 ring-3 C2D YES +118 ring-4 C6B YES +118 ring-4 C5B YES +118 ring-4 C4B YES +118 ring-4 C3B YES +118 ring-4 C2B YES +118 ring-4 C1B YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +118 acedrg 311 'dictionary generator' +118 'acedrg_database' 12 'data source' +118 rdkit 2019.09.1 'Chemoinformatics tool' +118 servalcat 0.4.93 'optimization tool' +118 metalCoord 0.1.63 'metal coordination analysis' diff --git a/1/11R.cif b/1/11R.cif index 55bb32e98..f9c95faad 100644 --- a/1/11R.cif +++ b/1/11R.cif @@ -7,278 +7,449 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -11R 11R 'RUTHENIUM WIRE, 11 CARBON LINKER ' NON-POLYMER 120 60 . +11R 11R "RUTHENIUM WIRE, 11 CARBON LINKER" NON-POLYMER 134 59 . data_comp_11R loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -11R CM2 C CH3 0 16.739 3.138 1.408 -11R NNG N N 0.000 17.166 1.892 0.768 -11R CM1 C CH3 0.000 18.593 1.610 0.592 -11R CNE C CR6 0.000 16.213 0.972 0.325 -11R CNF C CR16 0.000 14.861 1.238 0.491 -11R CNA C CR6 0.000 13.917 0.323 0.051 -11R CNB C CR16 0.000 14.327 -0.857 -0.555 -11R CNC C CR16 0.000 15.673 -1.120 -0.720 -11R CND C CR16 0.000 16.616 -0.208 -0.287 -11R OL5 O O2 0.000 12.593 0.581 0.212 -11R CX6 C CH2 0.000 11.677 -0.407 -0.266 -11R CX5 C CH2 0.000 10.243 0.055 0.002 -11R CX4 C CH2 0.000 9.263 -1.002 -0.510 -11R CX3 C CH2 0.000 7.829 -0.540 -0.242 -11R CX2 C CH2 0.000 6.848 -1.597 -0.754 -11R CL6 C CH2 0.000 5.415 -1.135 -0.486 -11R CL5 C CH2 0.000 4.434 -2.192 -0.998 -11R CL4 C CH2 0.000 3.000 -1.730 -0.730 -11R CL3 C CH2 0.000 2.020 -2.787 -1.242 -11R CL2 C CH2 0.000 0.586 -2.325 -0.975 -11R CL1 C CH2 0.000 -0.394 -3.382 -1.486 -11R CAL C CR6 0.000 -1.806 -2.927 -1.223 -11R CAK C CH2 0.000 -2.460 -3.180 0.105 -11R CAJ C CR16 0.000 -1.520 -3.687 1.151 -11R CAB C CR56 0.000 -3.218 -1.878 0.387 -11R CAC C CR56 0.000 -3.131 -1.298 1.543 -11R CAH C CR66 0.000 -2.248 -1.853 2.595 -11R CAI C CR16 0.000 -1.437 -3.048 2.323 -11R CAG C CR16 0.000 -2.210 -1.220 3.803 -11R CAF C CR16 0.000 -2.993 -0.064 4.011 -11R CAE C CR16 0.000 -3.789 0.440 3.050 -11R NAD N N 0.000 -3.883 -0.158 1.811 -11R NAA N N 0.000 -3.975 -1.256 -0.637 -11R CAN C CH2 0.000 -3.895 -1.802 -1.991 -11R CAM C CR16 0.000 -2.470 -2.299 -2.176 -11R RU RU RU 0.000 -4.982 0.302 0.157 -11R NCL N N 0.000 -6.158 1.690 1.232 -11R CCK C CH2 0.000 -5.974 3.089 0.888 -11R CCJ C CH2 0.000 -6.939 3.946 1.716 -11R CCI C CR16 0.000 -7.964 3.154 2.471 -11R CCG C CH2 0.000 -7.586 1.368 0.930 -11R CCH C CR16 0.000 -8.308 1.924 2.131 -11R CCF C CH2 0.000 -7.810 -0.078 0.623 -11R CCE C CH2 0.000 -8.962 -0.749 1.367 -11R CCD C CH2 0.000 -9.169 -2.122 0.702 -11R CCC C CH2 0.000 -7.884 -2.946 0.820 -11R CCB C CH2 0.000 -6.700 -2.187 0.200 -11R NCA N N 0.000 -6.592 -0.889 0.846 -11R NBL N N 0.000 -5.912 0.885 -1.646 -11R CBK C CH2 0.000 -6.510 -0.168 -2.436 -11R CBJ C CH2 0.000 -7.259 0.484 -3.615 -11R CBI C CH2 0.000 -6.303 1.353 -4.435 -11R CBG C CH2 0.000 -4.923 1.663 -2.419 -11R CBH C CH2 0.000 -5.655 2.411 -3.525 -11R CBF C CH2 0.000 -4.128 2.549 -1.475 -11R CBE C CH2 0.000 -3.020 3.328 -2.185 -11R CBD C CH2 0.000 -2.262 4.132 -1.118 -11R CBC C CH2 0.000 -1.653 3.176 -0.090 -11R CBB C CH2 0.000 -2.754 2.311 0.544 -11R NBA N N 0.000 -3.488 1.639 -0.504 -11R HM23 H H 0.000 17.616 3.724 1.684 -11R HM22 H H 0.000 16.124 3.711 0.714 -11R HM21 H H 0.000 16.160 2.908 2.302 -11R HM13 H H 0.000 18.968 1.076 1.465 -11R HM12 H H 0.000 18.735 0.996 -0.297 -11R HM11 H H 0.000 19.137 2.547 0.477 -11R HNF H H 0.000 14.544 2.157 0.963 -11R HNB H H 0.000 13.592 -1.570 -0.898 -11R HNC H H 0.000 15.989 -2.039 -1.191 -11R HND H H 0.000 17.668 -0.415 -0.421 -11R HX61 H H 0.000 11.820 -0.547 -1.337 -11R HX62 H H 0.000 11.857 -1.350 0.251 -11R HX51 H H 0.000 10.101 0.195 1.073 -11R HX52 H H 0.000 10.063 0.998 -0.515 -11R HX41 H H 0.000 9.406 -1.142 -1.581 -11R HX42 H H 0.000 9.443 -1.945 0.007 -11R HX31 H H 0.000 7.686 -0.400 0.829 -11R HX32 H H 0.000 7.649 0.403 -0.759 -11R HX21 H H 0.000 6.991 -1.737 -1.826 -11R HX22 H H 0.000 7.029 -2.540 -0.237 -11R HL61 H H 0.000 5.272 -0.995 0.585 -11R HL62 H H 0.000 5.235 -0.192 -1.003 -11R HL51 H H 0.000 4.577 -2.332 -2.069 -11R HL52 H H 0.000 4.614 -3.135 -0.481 -11R HL41 H H 0.000 2.858 -1.590 0.341 -11R HL42 H H 0.000 2.820 -0.787 -1.247 -11R HL31 H H 0.000 2.163 -2.927 -2.313 -11R HL32 H H 0.000 2.200 -3.730 -0.725 -11R HL21 H H 0.000 0.443 -2.185 0.097 -11R HL22 H H 0.000 0.406 -1.382 -1.491 -11R HL11 H H 0.000 -0.252 -3.522 -2.558 -11R HL12 H H 0.000 -0.214 -4.325 -0.970 -11R HAK H H 0.000 -3.214 -3.956 -0.058 -11R HAJ H H 0.000 -0.918 -4.569 0.981 -11R HAI H H 0.000 -0.759 -3.418 3.083 -11R HAG H H 0.000 -1.584 -1.601 4.595 -11R HAF H H 0.000 -2.953 0.434 4.973 -11R HAE H H 0.000 -4.366 1.331 3.257 -11R HAN H H 0.000 -4.593 -2.622 -2.114 -11R HAM H H 0.000 -1.976 -2.133 -3.127 -11R HCK H H 0.000 -4.964 3.416 1.078 -11R HCJ H H 0.000 -6.354 4.536 2.426 -11R HCI H H 0.000 -8.441 3.611 3.333 -11R HCG H H 0.000 -7.892 1.951 0.049 -11R HCH H H 0.000 -9.039 1.361 2.667 -11R HCF H H 0.000 -8.064 -0.132 -0.453 -11R HCE H H 0.000 -8.691 -0.879 2.409 -11R HCD H H 0.000 -9.982 -2.648 1.199 -11R HCC H H 0.000 -7.677 -3.141 1.873 -11R HCB H H 0.000 -5.785 -2.760 0.371 -11R HBK H H 0.000 -5.763 -0.849 -2.829 -11R HBJ H H 0.000 -7.677 -0.296 -4.251 -11R HBI H H 0.000 -5.528 0.722 -4.870 -11R HBG H H 0.000 -4.220 0.962 -2.890 -11R HBH H H 0.000 -4.946 3.004 -4.096 -11R HBF H H 0.000 -4.792 3.255 -0.990 -11R HBE H H 0.000 -2.341 2.632 -2.670 -11R HBD H H 0.000 -1.467 4.705 -1.594 -11R HBC H H 0.000 -0.929 2.528 -0.583 -11R HBB H H 0.000 -2.273 1.566 1.192 +11R RU RU RU RU 6.00 7.756 18.912 19.935 +11R CM2 CM2 C CH3 0 4.178 -0.637 26.148 +11R NNG NNG N NH0 0 3.728 -0.369 24.771 +11R CM1 CM1 C CH3 0 2.640 -1.234 24.282 +11R CNE CNE C CR6 0 4.284 0.652 23.983 +11R CNF CNF C CR16 0 5.261 1.544 24.492 +11R CNA CNA C CR6 0 5.807 2.563 23.707 +11R CNB CNB C CR16 0 5.415 2.709 22.390 +11R CNC CNC C CR16 0 4.476 1.855 21.865 +11R CND CND C CR16 0 3.916 0.845 22.625 +11R OL5 OL5 O O 0 6.758 3.519 24.021 +11R CX6 CX6 C CH2 0 7.461 3.573 25.286 +11R CX5 CX5 C CH2 0 7.710 5.035 25.606 +11R CX4 CX4 C CH2 0 6.582 5.727 26.377 +11R CX3 CX3 C CH2 0 6.571 7.255 26.344 +11R CX2 CX2 C CH2 0 5.370 7.907 27.029 +11R CL6 CL6 C CH2 0 5.357 9.433 27.133 +11R CL5 CL5 C CH2 0 4.803 10.241 25.957 +11R CL4 CL4 C CH2 0 5.802 10.725 24.904 +11R CL3 CL3 C CH2 0 5.294 11.810 23.954 +11R CL2 CL2 C CH2 0 6.315 12.474 23.028 +11R CL1 CL1 C CH2 0 7.199 13.587 23.620 +11R CAL CAL C CR6 0 7.385 14.808 22.735 +11R CAK CAK C CH1 0 6.491 16.089 22.966 +11R CAJ CAJ C CR16 0 4.997 15.870 23.273 +11R CAB CAB C CR66 0 6.664 17.123 21.834 +11R CAC CAC C CR66 0 5.646 18.108 21.611 +11R CAH CAH C CR66 0 4.345 17.967 22.202 +11R CAI CAI C CR16 0 4.049 16.804 22.969 +11R CAG CAG C CR16 0 3.391 18.996 22.002 +11R CAF CAF C CR16 0 3.740 20.090 21.245 +11R CAE CAE C CR16 0 5.024 20.163 20.678 +11R NAD NAD N NRD6 -1 5.920 19.191 20.846 +11R NAA NAA N NRD6 -1 7.673 17.110 20.997 +11R CAN CAN C CH2 0 8.659 16.027 20.955 +11R CAM CAM C CR16 0 8.325 14.821 21.787 +11R NCL NCL N NRD6 -1 7.688 20.701 18.841 +11R CCK CCK C CH2 0 7.980 22.070 19.316 +11R CCJ CCJ C CH2 0 8.644 22.888 18.225 +11R CCI CCI C CR16 0 8.184 22.561 16.856 +11R CCG CCG C CH1 0 6.864 20.597 17.590 +11R CCH CCH C CR16 0 7.404 21.534 16.549 +11R CCF CCF C CH1 0 6.677 19.138 17.108 +11R CCE CCE C CH2 0 5.413 18.922 16.282 +11R CCD CCD C CH2 0 5.157 17.439 15.936 +11R CCC CCC C CH2 0 5.197 16.542 17.169 +11R CCB CCB C CH2 0 6.450 16.740 17.981 +11R NCA NCA N NRD6 -1 6.723 18.180 18.265 +11R NBL NBL N NRD6 -1 9.698 18.585 19.145 +11R CBK CBK C CH2 0 10.086 17.748 17.967 +11R CBJ CBJ C CH2 0 11.233 18.348 17.196 +11R CBI CBI C CH2 0 12.401 18.738 18.096 +11R CBG CBG C CH1 0 10.810 18.948 20.091 +11R CBH CBH C CH2 0 11.952 19.586 19.309 +11R CBF CBF C CH1 0 10.318 19.801 21.313 +11R CBE CBE C CH2 0 11.063 19.482 22.605 +11R CBD CBD C CH2 0 10.515 20.244 23.831 +11R CBC CBC C CH2 0 9.006 20.088 23.984 +11R CBB CBB C CH2 0 8.266 20.409 22.713 +11R NBA NBA N NRD6 -1 8.836 19.692 21.532 +11R HM23 HM23 H H 0 3.730 -1.415 26.525 +11R HM22 HM22 H H 0 3.984 0.133 26.712 +11R HM21 HM21 H H 0 5.136 -0.809 26.153 +11R HM13 HM13 H H 0 2.323 -1.837 24.978 +11R HM12 HM12 H H 0 2.958 -1.768 23.533 +11R HM11 HM11 H H 0 1.890 -0.686 23.993 +11R HNF HNF H H 0 5.533 1.457 25.384 +11R HNB HNB H H 0 5.788 3.393 21.856 +11R HNC HNC H H 0 4.210 1.959 20.969 +11R HND HND H H 0 3.277 0.284 22.227 +11R HX61 HX61 H H 0 8.316 3.094 25.213 +11R HX62 HX62 H H 0 6.933 3.155 26.000 +11R HX51 HX51 H H 0 7.863 5.518 24.763 +11R HX52 HX52 H H 0 8.535 5.101 26.135 +11R HX41 HX41 H H 0 6.632 5.442 27.316 +11R HX42 HX42 H H 0 5.720 5.407 26.027 +11R HX31 HX31 H H 0 6.591 7.549 25.406 +11R HX32 HX32 H H 0 7.393 7.581 26.772 +11R HX21 HX21 H H 0 5.306 7.545 27.941 +11R HX22 HX22 H H 0 4.556 7.621 26.557 +11R HL61 HL61 H H 0 6.274 9.738 27.317 +11R HL62 HL62 H H 0 4.829 9.669 27.927 +11R HL51 HL51 H H 0 4.342 11.026 26.326 +11R HL52 HL52 H H 0 4.118 9.703 25.501 +11R HL41 HL41 H H 0 6.084 9.952 24.368 +11R HL42 HL42 H H 0 6.601 11.066 25.365 +11R HL31 HL31 H H 0 4.863 12.514 24.488 +11R HL32 HL32 H H 0 4.592 11.415 23.391 +11R HL21 HL21 H H 0 5.824 12.848 22.263 +11R HL22 HL22 H H 0 6.904 11.775 22.669 +11R HL11 HL11 H H 0 8.087 13.196 23.808 +11R HL12 HL12 H H 0 6.812 13.873 24.482 +11R HAK HAK H H 0 6.882 16.515 23.770 +11R HAJ HAJ H H 0 4.721 15.072 23.693 +11R HAI HAI H H 0 3.172 16.666 23.280 +11R HAG HAG H H 0 2.528 18.926 22.386 +11R HAF HAF H H 0 3.123 20.790 21.105 +11R HAE HAE H H 0 5.258 20.924 20.178 +11R HAN HAN H H 0 9.518 16.381 21.249 +11R HAN1 HAN1 H H 0 8.771 15.748 20.027 +11R HAM HAM H H 0 8.807 14.021 21.630 +11R HCK HCK H H 0 8.566 22.025 20.093 +11R HCK1 HCK1 H H 0 7.146 22.500 19.592 +11R HCJ HCJ H H 0 9.611 22.754 18.262 +11R HCJ1 HCJ1 H H 0 8.476 23.837 18.384 +11R HCI HCI H H 0 8.459 23.118 16.141 +11R HCG HCG H H 0 5.971 20.957 17.826 +11R HCH HCH H H 0 7.177 21.398 15.638 +11R HCF HCF H H 0 7.450 18.900 16.539 +11R HCE HCE H H 0 5.489 19.437 15.447 +11R HCE1 HCE1 H H 0 4.640 19.271 16.781 +11R HCD HCD H H 0 5.833 17.138 15.290 +11R HCD1 HCD1 H H 0 4.277 17.359 15.507 +11R HCC HCC H H 0 5.151 15.627 16.899 +11R HCC1 HCC1 H H 0 4.442 16.726 17.723 +11R HCB HCB H H 0 7.200 16.376 17.510 +11R HCB1 HCB1 H H 0 6.366 16.271 18.810 +11R HBK HBK H H 0 9.330 17.656 17.390 +11R HBK1 HBK1 H H 0 10.329 16.875 18.276 +11R HBJ HBJ H H 0 10.916 19.120 16.731 +11R HBJ1 HBJ1 H H 0 11.529 17.713 16.547 +11R HBI HBI H H 0 13.055 19.250 17.574 +11R HBI1 HBI1 H H 0 12.847 17.925 18.420 +11R HBG HBG H H 0 11.138 18.080 20.438 +11R HBH HBH H H 0 11.665 20.473 18.992 +11R HBH1 HBH1 H H 0 12.718 19.714 19.913 +11R HBF HBF H H 0 10.476 20.756 21.106 +11R HBE HBE H H 0 12.014 19.708 22.486 +11R HBE1 HBE1 H H 0 11.003 18.515 22.778 +11R HBD HBD H H 0 10.738 21.197 23.743 +11R HBD1 HBD1 H H 0 10.959 19.907 24.640 +11R HBC HBC H H 0 8.694 20.670 24.674 +11R HBC1 HBC1 H H 0 8.802 19.190 24.238 +11R HBB HBB H H 0 8.307 21.350 22.546 +11R HBB1 HBB1 H H 0 7.346 20.169 22.816 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +11R CM2 C(NC[6a]C)(H)3 +11R NNG N(C[6a]C[6a]2)(CH3)2 +11R CM1 C(NC[6a]C)(H)3 +11R CNE C[6a](C[6a]C[6a]H)2(NCC){1|C<3>,1|H<1>,1|O<2>} +11R CNF C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +11R CNA C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|H<1>,1|N<3>} +11R CNB C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +11R CNC C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|N<3>,1|O<2>} +11R CND C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +11R OL5 O(C[6a]C[6a]2)(CCHH) +11R CX6 C(OC[6a])(CCHH)(H)2 +11R CX5 C(CCHH)(CHHO)(H)2 +11R CX4 C(CCHH)2(H)2 +11R CX3 C(CCHH)2(H)2 +11R CX2 C(CCHH)2(H)2 +11R CL6 C(CCHH)2(H)2 +11R CL5 C(CCHH)2(H)2 +11R CL4 C(CCHH)2(H)2 +11R CL3 C(CCHH)2(H)2 +11R CL2 C(CC[6]HH)(CCHH)(H)2 +11R CL1 C(C[6]C[6,6]C[6])(CCHH)(H)2 +11R CAL C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]H)(CCHH){1|N<2>,2|C<3>,3|H<1>} +11R CAK C[6,6](C[6,6]C[6,6]N[6])(C[6]C[6]C)(C[6]C[6]H)(H){1|C<3>,1|C<4>,1|N<2>,2|H<1>} +11R CAJ C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6]H)(H){1|C<4>,1|N<2>,3|C<3>} +11R CAB C[6,6](C[6,6]C[6,6]N[6])(C[6,6]C[6]2H)(N[6]C[6]){1|C<4>,3|H<1>,4|C<3>} +11R CAC C[6,6](C[6,6]C[6,6]N[6])(C[6,6]C[6]2)(N[6]C[6]){1|C<4>,3|C<3>,4|H<1>} +11R CAH C[6,6](C[6,6]C[6,6]N[6])(C[6]C[6]H)2{1|C<3>,1|C<4>,1|N<2>,2|H<1>} +11R CAI C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6]H)(H){1|N<2>,2|H<1>,3|C<3>} +11R CAG C[6](C[6,6]C[6,6]C[6])(C[6]C[6]H)(H){1|N<2>,2|C<3>,2|H<1>} +11R CAF C[6](C[6]C[6,6]H)(C[6]N[6]H)(H){2|C<3>} +11R CAE C[6](N[6]C[6,6])(C[6]C[6]H)(H){1|H<1>,2|C<3>} +11R NAD N[6](C[6,6]C[6,6]2)(C[6]C[6]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +11R NAA N[6](C[6,6]C[6,6]2)(C[6]C[6]HH){1|N<2>,2|H<1>,3|C<3>} +11R CAN C[6](N[6]C[6,6])(C[6]C[6]H)(H)2{1|C<3>,2|C<4>} +11R CAM C[6](C[6]C[6,6]C)(C[6]N[6]HH)(H){1|H<1>,2|C<3>} +11R NCL N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>} +11R CCK C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +11R CCJ C[6](C[6]N[6]HH)(C[6]C[6]H)(H)2{1|C<4>,1|H<1>} +11R CCI C[6](C[6]C[6]HH)(C[6]C[6]H)(H){1|C<4>,1|N<2>,3|H<1>} +11R CCG C[6](C[6]C[6]N[6]H)(C[6]C[6]H)(N[6]C[6])(H){3|C<4>,5|H<1>} +11R CCH C[6](C[6]C[6]N[6]H)(C[6]C[6]H)(H){1|N<2>,2|C<4>,3|H<1>} +11R CCF C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){1|C<3>,2|C<4>,5|H<1>} +11R CCE C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,3|H<1>} +11R CCD C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +11R CCC C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +11R CCB C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +11R NCA N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,5|H<1>} +11R NBL N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} +11R CBK C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +11R CBJ C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +11R CBI C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +11R CBG C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} +11R CBH C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} +11R CBF C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} +11R CBE C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} +11R CBD C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +11R CBC C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +11R CBB C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +11R NBA N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} +11R HM23 H(CHHN) +11R HM22 H(CHHN) +11R HM21 H(CHHN) +11R HM13 H(CHHN) +11R HM12 H(CHHN) +11R HM11 H(CHHN) +11R HNF H(C[6a]C[6a]2) +11R HNB H(C[6a]C[6a]2) +11R HNC H(C[6a]C[6a]2) +11R HND H(C[6a]C[6a]2) +11R HX61 H(CCHO) +11R HX62 H(CCHO) +11R HX51 H(CCCH) +11R HX52 H(CCCH) +11R HX41 H(CCCH) +11R HX42 H(CCCH) +11R HX31 H(CCCH) +11R HX32 H(CCCH) +11R HX21 H(CCCH) +11R HX22 H(CCCH) +11R HL61 H(CCCH) +11R HL62 H(CCCH) +11R HL51 H(CCCH) +11R HL52 H(CCCH) +11R HL41 H(CCCH) +11R HL42 H(CCCH) +11R HL31 H(CCCH) +11R HL32 H(CCCH) +11R HL21 H(CCCH) +11R HL22 H(CCCH) +11R HL11 H(CC[6]CH) +11R HL12 H(CC[6]CH) +11R HAK H(C[6,6]C[6,6]C[6]2) +11R HAJ H(C[6]C[6,6]C[6]) +11R HAI H(C[6]C[6,6]C[6]) +11R HAG H(C[6]C[6,6]C[6]) +11R HAF H(C[6]C[6]2) +11R HAE H(C[6]C[6]N[6]) +11R HAN H(C[6]C[6]N[6]H) +11R HAN1 H(C[6]C[6]N[6]H) +11R HAM H(C[6]C[6]2) +11R HCK H(C[6]C[6]N[6]H) +11R HCK1 H(C[6]C[6]N[6]H) +11R HCJ H(C[6]C[6]2H) +11R HCJ1 H(C[6]C[6]2H) +11R HCI H(C[6]C[6]2) +11R HCG H(C[6]C[6]2N[6]) +11R HCH H(C[6]C[6]2) +11R HCF H(C[6]C[6]2N[6]) +11R HCE H(C[6]C[6]2H) +11R HCE1 H(C[6]C[6]2H) +11R HCD H(C[6]C[6]2H) +11R HCD1 H(C[6]C[6]2H) +11R HCC H(C[6]C[6]2H) +11R HCC1 H(C[6]C[6]2H) +11R HCB H(C[6]C[6]N[6]H) +11R HCB1 H(C[6]C[6]N[6]H) +11R HBK H(C[6]C[6]N[6]H) +11R HBK1 H(C[6]C[6]N[6]H) +11R HBJ H(C[6]C[6]2H) +11R HBJ1 H(C[6]C[6]2H) +11R HBI H(C[6]C[6]2H) +11R HBI1 H(C[6]C[6]2H) +11R HBG H(C[6]C[6]2N[6]) +11R HBH H(C[6]C[6]2H) +11R HBH1 H(C[6]C[6]2H) +11R HBF H(C[6]C[6]2N[6]) +11R HBE H(C[6]C[6]2H) +11R HBE1 H(C[6]C[6]2H) +11R HBD H(C[6]C[6]2H) +11R HBD1 H(C[6]C[6]2H) +11R HBC H(C[6]C[6]2H) +11R HBC1 H(C[6]C[6]2H) +11R HBB H(C[6]C[6]N[6]H) +11R HBB1 H(C[6]C[6]N[6]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -11R CM2 NNG SING 1.453 0.018 1.453 0.018 -11R CM2 HM23 SING 1.089 0.010 0.971 0.020 -11R CM2 HM22 SING 1.089 0.010 0.971 0.020 -11R CM2 HM21 SING 1.089 0.010 0.971 0.020 -11R NNG CM1 SING 1.453 0.018 1.453 0.018 -11R NNG CNE SING 1.367 0.020 1.367 0.020 -11R CM1 HM13 SING 1.089 0.010 0.971 0.020 -11R CM1 HM12 SING 1.089 0.010 0.971 0.020 -11R CM1 HM11 SING 1.089 0.010 0.971 0.020 -11R CNE CNF DOUB 1.405 0.011 1.405 0.011 -11R CNE CND SING 1.395 0.017 1.395 0.017 -11R CNF CNA SING 1.388 0.014 1.388 0.014 -11R CNF HNF SING 1.082 0.013 0.941 0.018 -11R CNA CNB DOUB 1.384 0.015 1.384 0.015 -11R CNA OL5 SING 1.370 0.016 1.370 0.016 -11R CNB CNC SING 1.383 0.016 1.383 0.016 -11R CNB HNB SING 1.082 0.013 0.949 0.020 -11R CNC CND DOUB 1.383 0.016 1.383 0.016 -11R CNC HNC SING 1.082 0.013 0.958 0.020 -11R CND HND SING 1.082 0.013 0.951 0.020 -11R OL5 CX6 SING 1.436 0.020 1.436 0.020 -11R CX6 CX5 SING 1.502 0.020 1.502 0.020 -11R CX6 HX61 SING 1.089 0.010 0.981 0.020 -11R CX6 HX62 SING 1.089 0.010 0.981 0.020 -11R CX5 CX4 SING 1.515 0.020 1.515 0.020 -11R CX5 HX51 SING 1.089 0.010 0.980 0.020 -11R CX5 HX52 SING 1.089 0.010 0.980 0.020 -11R CX4 CX3 SING 1.512 0.020 1.512 0.020 -11R CX4 HX41 SING 1.089 0.010 0.982 0.020 -11R CX4 HX42 SING 1.089 0.010 0.982 0.020 -11R CX3 CX2 SING 1.512 0.020 1.512 0.020 -11R CX3 HX31 SING 1.089 0.010 0.982 0.020 -11R CX3 HX32 SING 1.089 0.010 0.982 0.020 -11R CX2 CL6 SING 1.512 0.020 1.512 0.020 -11R CX2 HX21 SING 1.089 0.010 0.982 0.020 -11R CX2 HX22 SING 1.089 0.010 0.982 0.020 -11R CL6 CL5 SING 1.512 0.020 1.512 0.020 -11R CL6 HL61 SING 1.089 0.010 0.982 0.020 -11R CL6 HL62 SING 1.089 0.010 0.982 0.020 -11R CL5 CL4 SING 1.512 0.020 1.512 0.020 -11R CL5 HL51 SING 1.089 0.010 0.982 0.020 -11R CL5 HL52 SING 1.089 0.010 0.982 0.020 -11R CL4 CL3 SING 1.512 0.020 1.512 0.020 -11R CL4 HL41 SING 1.089 0.010 0.982 0.020 -11R CL4 HL42 SING 1.089 0.010 0.982 0.020 -11R CL3 CL2 SING 1.512 0.020 1.512 0.020 -11R CL3 HL31 SING 1.089 0.010 0.982 0.020 -11R CL3 HL32 SING 1.089 0.010 0.982 0.020 -11R CL2 CL1 SING 1.518 0.020 1.518 0.020 -11R CL2 HL21 SING 1.089 0.010 0.982 0.020 -11R CL2 HL22 SING 1.089 0.010 0.982 0.020 -11R CL1 CAL SING 1.510 0.010 1.510 0.010 -11R CL1 HL11 SING 1.089 0.010 0.978 0.020 -11R CL1 HL12 SING 1.089 0.010 0.978 0.020 -11R CAL CAK SING 1.511 0.020 1.511 0.020 -11R CAL CAM SING 1.369 0.020 1.369 0.020 -11R CAK CAJ SING 1.390 0.020 1.390 0.020 -11R CAK CAB SING 1.505 0.013 1.505 0.013 -11R CAK HAK SING 1.089 0.010 0.986 0.020 -11R CAJ CAI DOUB 1.329 0.010 1.329 0.010 -11R CAJ HAJ SING 1.082 0.013 0.944 0.020 -11R CAB CAC SING 1.396 0.019 1.396 0.019 -11R CAB NAA DOUB 1.358 0.020 1.358 0.020 -11R CAC CAH SING 1.402 0.013 1.402 0.013 -11R CAC NAD DOUB 1.368 0.015 1.368 0.015 -11R CAH CAI SING 1.416 0.020 1.416 0.020 -11R CAH CAG DOUB 1.416 0.020 1.416 0.020 -11R CAI HAI SING 1.082 0.013 0.950 0.020 -11R CAG CAF SING 1.360 0.017 1.360 0.017 -11R CAG HAG SING 1.082 0.013 0.950 0.020 -11R CAF CAE DOUB 1.381 0.018 1.381 0.018 -11R CAF HAF SING 1.082 0.013 0.945 0.020 -11R CAE NAD SING 1.331 0.016 1.331 0.016 -11R CAE HAE SING 1.082 0.013 0.945 0.020 -11R NAD RU SING 2.075 0.020 2.075 0.020 -11R NAA CAN SING 1.331 0.016 1.331 0.016 -11R NAA RU SING 2.075 0.020 2.075 0.020 -11R CAN CAM DOUB 1.379 0.013 1.379 0.013 -11R CAN HAN SING 1.082 0.013 0.945 0.020 -11R CAM HAM SING 1.082 0.013 0.942 0.020 -11R RU NCL SING 2.075 0.020 2.075 0.020 -11R RU NCA SING 2.075 0.020 2.075 0.020 -11R RU NBL SING 2.075 0.020 2.075 0.020 -11R RU NBA SING 2.075 0.020 2.075 0.020 -11R NCL CCK SING 1.281 0.017 1.281 0.017 -11R NCL CCG DOUB 1.471 0.020 1.471 0.020 -11R CCK CCJ DOUB 1.381 0.018 1.381 0.018 -11R CCK HCK SING 1.082 0.013 0.945 0.020 -11R CCJ CCI SING 1.373 0.020 1.373 0.020 -11R CCJ HCJ SING 1.082 0.013 0.945 0.020 -11R CCI CCH DOUB 1.333 0.020 1.333 0.020 -11R CCI HCI SING 1.082 0.013 0.958 0.020 -11R CCG CCH SING 1.516 0.018 1.516 0.018 -11R CCG CCF SING 1.550 0.020 1.550 0.020 -11R CCG HCG SING 1.089 0.010 0.985 0.020 -11R CCH HCH SING 1.082 0.013 0.933 0.010 -11R CCF CCE SING 1.516 0.018 1.516 0.018 -11R CCF NCA DOUB 1.471 0.020 1.471 0.020 -11R CCF HCF SING 1.089 0.010 0.985 0.020 -11R CCE CCD DOUB 1.333 0.020 1.333 0.020 -11R CCE HCE SING 1.082 0.013 0.933 0.010 -11R CCD CCC SING 1.373 0.020 1.373 0.020 -11R CCD HCD SING 1.082 0.013 0.958 0.020 -11R CCC CCB DOUB 1.381 0.018 1.381 0.018 -11R CCC HCC SING 1.082 0.013 0.945 0.020 -11R CCB NCA SING 1.281 0.017 1.281 0.017 -11R CCB HCB SING 1.082 0.013 0.945 0.020 -11R NBL CBK SING 1.281 0.017 1.281 0.017 -11R NBL CBG DOUB 1.471 0.020 1.471 0.020 -11R CBK CBJ DOUB 1.381 0.018 1.381 0.018 -11R CBK HBK SING 1.082 0.013 0.945 0.020 -11R CBJ CBI SING 1.373 0.020 1.373 0.020 -11R CBJ HBJ SING 1.082 0.013 0.945 0.020 -11R CBI CBH DOUB 1.333 0.020 1.333 0.020 -11R CBI HBI SING 1.082 0.013 0.958 0.020 -11R CBG CBH SING 1.516 0.018 1.516 0.018 -11R CBG CBF SING 1.550 0.020 1.550 0.020 -11R CBG HBG SING 1.089 0.010 0.985 0.020 -11R CBH HBH SING 1.082 0.013 0.933 0.010 -11R CBF CBE SING 1.516 0.018 1.516 0.018 -11R CBF NBA DOUB 1.471 0.020 1.471 0.020 -11R CBF HBF SING 1.089 0.010 0.985 0.020 -11R CBE CBD DOUB 1.333 0.020 1.333 0.020 -11R CBE HBE SING 1.082 0.013 0.933 0.010 -11R CBD CBC SING 1.373 0.020 1.373 0.020 -11R CBD HBD SING 1.082 0.013 0.958 0.020 -11R CBC CBB DOUB 1.381 0.018 1.381 0.018 -11R CBC HBC SING 1.082 0.013 0.945 0.020 -11R CBB NBA SING 1.281 0.017 1.281 0.017 -11R CBB HBB SING 1.082 0.013 0.945 0.020 +11R NAD RU SINGLE n 2.07 0.06 2.07 0.06 +11R NAA RU SINGLE n 2.07 0.06 2.07 0.06 +11R RU NCL SINGLE n 2.07 0.06 2.07 0.06 +11R RU NCA SINGLE n 2.07 0.06 2.07 0.06 +11R RU NBL SINGLE n 2.07 0.06 2.07 0.06 +11R RU NBA SINGLE n 2.07 0.06 2.07 0.06 +11R CM2 NNG SINGLE n 1.448 0.0137 1.448 0.0137 +11R NNG CM1 SINGLE n 1.448 0.0137 1.448 0.0137 +11R NNG CNE SINGLE n 1.373 0.0114 1.373 0.0114 +11R CNE CNF DOUBLE y 1.405 0.0100 1.405 0.0100 +11R CNE CND SINGLE y 1.405 0.0126 1.405 0.0126 +11R CNF CNA SINGLE y 1.389 0.0100 1.389 0.0100 +11R CNA CNB DOUBLE y 1.385 0.0121 1.385 0.0121 +11R CNA OL5 SINGLE n 1.372 0.0112 1.372 0.0112 +11R CNB CNC SINGLE y 1.379 0.0110 1.379 0.0110 +11R CNC CND DOUBLE y 1.384 0.0100 1.384 0.0100 +11R OL5 CX6 SINGLE n 1.439 0.0123 1.439 0.0123 +11R CX6 CX5 SINGLE n 1.504 0.0190 1.504 0.0190 +11R CX5 CX4 SINGLE n 1.526 0.0107 1.526 0.0107 +11R CX4 CX3 SINGLE n 1.523 0.0122 1.523 0.0122 +11R CX3 CX2 SINGLE n 1.523 0.0122 1.523 0.0122 +11R CX2 CL6 SINGLE n 1.523 0.0122 1.523 0.0122 +11R CL6 CL5 SINGLE n 1.523 0.0122 1.523 0.0122 +11R CL5 CL4 SINGLE n 1.523 0.0122 1.523 0.0122 +11R CL4 CL3 SINGLE n 1.523 0.0122 1.523 0.0122 +11R CL3 CL2 SINGLE n 1.525 0.0100 1.525 0.0100 +11R CL2 CL1 SINGLE n 1.517 0.0200 1.517 0.0200 +11R CL1 CAL SINGLE n 1.511 0.0100 1.511 0.0100 +11R CAL CAK SINGLE n 1.529 0.0200 1.529 0.0200 +11R CAL CAM DOUBLE n 1.327 0.0100 1.327 0.0100 +11R CAK CAJ SINGLE n 1.507 0.0200 1.507 0.0200 +11R CAK CAB SINGLE n 1.513 0.0172 1.513 0.0172 +11R CAJ CAI DOUBLE n 1.351 0.0200 1.351 0.0200 +11R CAB CAC DOUBLE n 1.401 0.0200 1.401 0.0200 +11R CAB NAA SINGLE n 1.290 0.0185 1.290 0.0185 +11R CAC CAH SINGLE n 1.402 0.0200 1.402 0.0200 +11R CAC NAD SINGLE n 1.323 0.0200 1.323 0.0200 +11R CAH CAI SINGLE n 1.415 0.0155 1.415 0.0155 +11R CAH CAG DOUBLE n 1.408 0.0148 1.408 0.0148 +11R CAG CAF SINGLE n 1.363 0.0200 1.363 0.0200 +11R CAF CAE DOUBLE n 1.400 0.0114 1.400 0.0114 +11R CAE NAD SINGLE n 1.323 0.0120 1.323 0.0120 +11R NAA CAN SINGLE n 1.460 0.0118 1.460 0.0118 +11R CAN CAM SINGLE n 1.500 0.0108 1.500 0.0108 +11R NCL CCK SINGLE n 1.447 0.0200 1.447 0.0200 +11R NCL CCG SINGLE n 1.467 0.0200 1.467 0.0200 +11R CCK CCJ SINGLE n 1.507 0.0128 1.507 0.0128 +11R CCJ CCI SINGLE n 1.457 0.0200 1.457 0.0200 +11R CCI CCH DOUBLE n 1.321 0.0100 1.321 0.0100 +11R CCG CCH SINGLE n 1.495 0.0100 1.495 0.0100 +11R CCG CCF SINGLE n 1.532 0.0131 1.532 0.0131 +11R CCF CCE SINGLE n 1.513 0.0111 1.513 0.0111 +11R CCF NCA SINGLE n 1.467 0.0200 1.467 0.0200 +11R CCE CCD SINGLE n 1.524 0.0198 1.524 0.0198 +11R CCD CCC SINGLE n 1.518 0.0119 1.518 0.0119 +11R CCC CCB SINGLE n 1.501 0.0100 1.501 0.0100 +11R CCB NCA SINGLE n 1.463 0.0200 1.463 0.0200 +11R NBL CBK SINGLE n 1.463 0.0200 1.463 0.0200 +11R NBL CBG SINGLE n 1.467 0.0200 1.467 0.0200 +11R CBK CBJ SINGLE n 1.501 0.0100 1.501 0.0100 +11R CBJ CBI SINGLE n 1.518 0.0119 1.518 0.0119 +11R CBI CBH SINGLE n 1.524 0.0198 1.524 0.0198 +11R CBG CBH SINGLE n 1.513 0.0111 1.513 0.0111 +11R CBG CBF SINGLE n 1.536 0.0170 1.536 0.0170 +11R CBF CBE SINGLE n 1.513 0.0111 1.513 0.0111 +11R CBF NBA SINGLE n 1.467 0.0200 1.467 0.0200 +11R CBE CBD SINGLE n 1.524 0.0198 1.524 0.0198 +11R CBD CBC SINGLE n 1.518 0.0119 1.518 0.0119 +11R CBC CBB SINGLE n 1.501 0.0100 1.501 0.0100 +11R CBB NBA SINGLE n 1.463 0.0200 1.463 0.0200 +11R CM2 HM23 SINGLE n 1.092 0.0100 0.973 0.0189 +11R CM2 HM22 SINGLE n 1.092 0.0100 0.973 0.0189 +11R CM2 HM21 SINGLE n 1.092 0.0100 0.973 0.0189 +11R CM1 HM13 SINGLE n 1.092 0.0100 0.973 0.0189 +11R CM1 HM12 SINGLE n 1.092 0.0100 0.973 0.0189 +11R CM1 HM11 SINGLE n 1.092 0.0100 0.973 0.0189 +11R CNF HNF SINGLE n 1.085 0.0150 0.941 0.0160 +11R CNB HNB SINGLE n 1.085 0.0150 0.945 0.0200 +11R CNC HNC SINGLE n 1.085 0.0150 0.941 0.0137 +11R CND HND SINGLE n 1.085 0.0150 0.942 0.0189 +11R CX6 HX61 SINGLE n 1.092 0.0100 0.983 0.0200 +11R CX6 HX62 SINGLE n 1.092 0.0100 0.983 0.0200 +11R CX5 HX51 SINGLE n 1.092 0.0100 0.982 0.0161 +11R CX5 HX52 SINGLE n 1.092 0.0100 0.982 0.0161 +11R CX4 HX41 SINGLE n 1.092 0.0100 0.982 0.0163 +11R CX4 HX42 SINGLE n 1.092 0.0100 0.982 0.0163 +11R CX3 HX31 SINGLE n 1.092 0.0100 0.982 0.0163 +11R CX3 HX32 SINGLE n 1.092 0.0100 0.982 0.0163 +11R CX2 HX21 SINGLE n 1.092 0.0100 0.982 0.0163 +11R CX2 HX22 SINGLE n 1.092 0.0100 0.982 0.0163 +11R CL6 HL61 SINGLE n 1.092 0.0100 0.982 0.0163 +11R CL6 HL62 SINGLE n 1.092 0.0100 0.982 0.0163 +11R CL5 HL51 SINGLE n 1.092 0.0100 0.982 0.0163 +11R CL5 HL52 SINGLE n 1.092 0.0100 0.982 0.0163 +11R CL4 HL41 SINGLE n 1.092 0.0100 0.982 0.0163 +11R CL4 HL42 SINGLE n 1.092 0.0100 0.982 0.0163 +11R CL3 HL31 SINGLE n 1.092 0.0100 0.982 0.0163 +11R CL3 HL32 SINGLE n 1.092 0.0100 0.982 0.0163 +11R CL2 HL21 SINGLE n 1.092 0.0100 0.982 0.0161 +11R CL2 HL22 SINGLE n 1.092 0.0100 0.982 0.0161 +11R CL1 HL11 SINGLE n 1.092 0.0100 0.987 0.0100 +11R CL1 HL12 SINGLE n 1.092 0.0100 0.987 0.0100 +11R CAK HAK SINGLE n 1.092 0.0100 0.990 0.0143 +11R CAJ HAJ SINGLE n 1.085 0.0150 0.945 0.0191 +11R CAI HAI SINGLE n 1.085 0.0150 0.940 0.0200 +11R CAG HAG SINGLE n 1.085 0.0150 0.947 0.0145 +11R CAF HAF SINGLE n 1.085 0.0150 0.943 0.0176 +11R CAE HAE SINGLE n 1.085 0.0150 0.941 0.0103 +11R CAN HAN SINGLE n 1.092 0.0100 0.975 0.0192 +11R CAN HAN1 SINGLE n 1.092 0.0100 0.975 0.0192 +11R CAM HAM SINGLE n 1.085 0.0150 0.944 0.0200 +11R CCK HCK SINGLE n 1.092 0.0100 0.977 0.0200 +11R CCK HCK1 SINGLE n 1.092 0.0100 0.977 0.0200 +11R CCJ HCJ SINGLE n 1.092 0.0100 0.977 0.0200 +11R CCJ HCJ1 SINGLE n 1.092 0.0100 0.977 0.0200 +11R CCI HCI SINGLE n 1.085 0.0150 0.947 0.0200 +11R CCG HCG SINGLE n 1.092 0.0100 0.988 0.0200 +11R CCH HCH SINGLE n 1.085 0.0150 0.948 0.0129 +11R CCF HCF SINGLE n 1.092 0.0100 0.987 0.0177 +11R CCE HCE SINGLE n 1.092 0.0100 0.984 0.0100 +11R CCE HCE1 SINGLE n 1.092 0.0100 0.984 0.0100 +11R CCD HCD SINGLE n 1.092 0.0100 0.982 0.0118 +11R CCD HCD1 SINGLE n 1.092 0.0100 0.982 0.0118 +11R CCC HCC SINGLE n 1.092 0.0100 0.955 0.0164 +11R CCC HCC1 SINGLE n 1.092 0.0100 0.955 0.0164 +11R CCB HCB SINGLE n 1.092 0.0100 0.957 0.0111 +11R CCB HCB1 SINGLE n 1.092 0.0100 0.957 0.0111 +11R CBK HBK SINGLE n 1.092 0.0100 0.957 0.0111 +11R CBK HBK1 SINGLE n 1.092 0.0100 0.957 0.0111 +11R CBJ HBJ SINGLE n 1.092 0.0100 0.955 0.0164 +11R CBJ HBJ1 SINGLE n 1.092 0.0100 0.955 0.0164 +11R CBI HBI SINGLE n 1.092 0.0100 0.982 0.0118 +11R CBI HBI1 SINGLE n 1.092 0.0100 0.982 0.0118 +11R CBG HBG SINGLE n 1.092 0.0100 0.987 0.0177 +11R CBH HBH SINGLE n 1.092 0.0100 0.984 0.0100 +11R CBH HBH1 SINGLE n 1.092 0.0100 0.984 0.0100 +11R CBF HBF SINGLE n 1.092 0.0100 0.987 0.0177 +11R CBE HBE SINGLE n 1.092 0.0100 0.984 0.0100 +11R CBE HBE1 SINGLE n 1.092 0.0100 0.984 0.0100 +11R CBD HBD SINGLE n 1.092 0.0100 0.982 0.0118 +11R CBD HBD1 SINGLE n 1.092 0.0100 0.982 0.0118 +11R CBC HBC SINGLE n 1.092 0.0100 0.955 0.0164 +11R CBC HBC1 SINGLE n 1.092 0.0100 0.955 0.0164 +11R CBB HBB SINGLE n 1.092 0.0100 0.957 0.0111 +11R CBB HBB1 SINGLE n 1.092 0.0100 0.957 0.0111 loop_ _chem_comp_angle.comp_id @@ -287,250 +458,295 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -11R NNG CM2 HM23 109.606 1.04 -11R NNG CM2 HM22 109.606 1.04 -11R NNG CM2 HM21 109.606 1.04 -11R HM23 CM2 HM22 109.374 1.60 -11R HM23 CM2 HM21 109.374 1.60 -11R HM22 CM2 HM21 109.374 1.60 -11R CM2 NNG CM1 116.659 3.00 -11R CM2 NNG CNE 121.670 1.57 -11R CM1 NNG CNE 121.670 1.57 -11R NNG CM1 HM13 109.606 1.04 -11R NNG CM1 HM12 109.606 1.04 -11R NNG CM1 HM11 109.606 1.04 -11R HM13 CM1 HM12 109.374 1.60 -11R HM13 CM1 HM11 109.374 1.60 -11R HM12 CM1 HM11 109.374 1.60 -11R NNG CNE CNF 120.681 0.77 -11R NNG CNE CND 121.390 1.10 -11R CNF CNE CND 117.928 0.46 -11R CNE CNF CNA 119.927 1.16 -11R CNE CNF HNF 119.529 0.38 -11R CNA CNF HNF 120.544 0.94 -11R CNF CNA CNB 120.832 0.81 -11R CNF CNA OL5 119.819 3.00 -11R CNB CNA OL5 119.348 3.00 -11R CNA CNB CNC 119.572 1.12 -11R CNA CNB HNB 120.143 0.74 -11R CNC CNB HNB 120.285 0.89 -11R CNB CNC CND 121.480 0.91 -11R CNB CNC HNC 119.148 0.88 -11R CND CNC HNC 119.372 0.93 -11R CNE CND CNC 120.260 0.95 -11R CNE CND HND 119.626 0.97 -11R CNC CND HND 120.114 0.91 -11R CNA OL5 CX6 118.092 1.83 -11R OL5 CX6 CX5 108.516 2.81 -11R OL5 CX6 HX61 109.886 1.84 -11R OL5 CX6 HX62 109.886 1.84 -11R CX5 CX6 HX61 109.926 1.90 -11R CX5 CX6 HX62 109.926 1.90 -11R HX61 CX6 HX62 108.408 1.41 -11R CX6 CX5 CX4 113.568 2.70 -11R CX6 CX5 HX51 108.827 1.28 -11R CX6 CX5 HX52 108.827 1.28 -11R CX4 CX5 HX51 108.820 1.54 -11R CX4 CX5 HX52 108.820 1.54 -11R HX51 CX5 HX52 107.726 1.22 -11R CX5 CX4 CX3 113.688 2.84 -11R CX5 CX4 HX41 108.837 1.25 -11R CX5 CX4 HX42 108.837 1.25 -11R CX3 CX4 HX41 108.628 1.22 -11R CX3 CX4 HX42 108.628 1.22 -11R HX41 CX4 HX42 107.745 1.36 -11R CX4 CX3 CX2 114.293 3.00 -11R CX4 CX3 HX31 108.628 1.22 -11R CX4 CX3 HX32 108.628 1.22 -11R CX2 CX3 HX31 108.628 1.22 -11R CX2 CX3 HX32 108.628 1.22 -11R HX31 CX3 HX32 107.745 1.36 -11R CX3 CX2 CL6 114.293 3.00 -11R CX3 CX2 HX21 108.628 1.22 -11R CX3 CX2 HX22 108.628 1.22 -11R CL6 CX2 HX21 108.628 1.22 -11R CL6 CX2 HX22 108.628 1.22 -11R HX21 CX2 HX22 107.745 1.36 -11R CX2 CL6 CL5 114.293 3.00 -11R CX2 CL6 HL61 108.628 1.22 -11R CX2 CL6 HL62 108.628 1.22 -11R CL5 CL6 HL61 108.628 1.22 -11R CL5 CL6 HL62 108.628 1.22 -11R HL61 CL6 HL62 107.745 1.36 -11R CL6 CL5 CL4 114.293 3.00 -11R CL6 CL5 HL51 108.628 1.22 -11R CL6 CL5 HL52 108.628 1.22 -11R CL4 CL5 HL51 108.628 1.22 -11R CL4 CL5 HL52 108.628 1.22 -11R HL51 CL5 HL52 107.745 1.36 -11R CL5 CL4 CL3 114.293 3.00 -11R CL5 CL4 HL41 108.628 1.22 -11R CL5 CL4 HL42 108.628 1.22 -11R CL3 CL4 HL41 108.628 1.22 -11R CL3 CL4 HL42 108.628 1.22 -11R HL41 CL4 HL42 107.745 1.36 -11R CL4 CL3 CL2 114.293 3.00 -11R CL4 CL3 HL31 108.628 1.22 -11R CL4 CL3 HL32 108.628 1.22 -11R CL2 CL3 HL31 108.628 1.22 -11R CL2 CL3 HL32 108.628 1.22 -11R HL31 CL3 HL32 107.745 1.36 -11R CL3 CL2 CL1 114.067 3.00 -11R CL3 CL2 HL21 108.628 1.22 -11R CL3 CL2 HL22 108.628 1.22 -11R CL1 CL2 HL21 108.756 1.44 -11R CL1 CL2 HL22 108.756 1.44 -11R HL21 CL2 HL22 107.745 1.36 -11R CL2 CL1 CAL 113.580 2.36 -11R CL2 CL1 HL11 108.651 1.12 -11R CL2 CL1 HL12 108.651 1.12 -11R CAL CL1 HL11 109.151 0.25 -11R CAL CL1 HL12 109.151 0.25 -11R HL11 CL1 HL12 107.746 2.02 -11R CL1 CAL CAK 117.579 2.73 -11R CL1 CAL CAM 123.196 1.03 -11R CAK CAL CAM 119.225 2.26 -11R CAL CAK CAJ 110.462 3.00 -11R CAL CAK CAB 110.233 3.00 -11R CAL CAK HAK 111.895 3.00 -11R CAJ CAK CAB 110.233 3.00 -11R CAJ CAK HAK 111.241 3.00 -11R CAB CAK HAK 109.390 2.56 -11R CAK CAJ CAI 121.075 3.00 -11R CAK CAJ HAJ 119.717 2.56 -11R CAI CAJ HAJ 119.208 0.33 -11R CAK CAB CAC 130.289 3.00 -11R CAK CAB NAA 121.867 3.00 -11R CAC CAB NAA 107.844 3.00 -11R CAB CAC CAH 128.511 3.00 -11R CAB CAC NAD 108.566 3.00 -11R CAH CAC NAD 122.923 0.84 -11R CAC CAH CAI 117.959 1.15 -11R CAC CAH CAG 117.676 1.15 -11R CAI CAH CAG 124.365 1.40 -11R CAJ CAI CAH 120.739 0.79 -11R CAJ CAI HAI 119.043 0.31 -11R CAH CAI HAI 120.218 1.04 -11R CAH CAG CAF 119.773 1.07 -11R CAH CAG HAG 119.855 1.04 -11R CAF CAG HAG 120.372 0.85 -11R CAG CAF CAE 119.634 1.04 -11R CAG CAF HAF 120.252 0.99 -11R CAE CAF HAF 120.114 1.14 -11R CAF CAE NAD 122.460 1.04 -11R CAF CAE HAE 118.874 1.21 -11R NAD CAE HAE 118.666 0.63 -11R CAC NAD CAE 117.534 0.91 -11R CAC NAD RU 107.863 3.00 -11R CAE NAD RU 134.602 3.00 -11R CAB NAA CAN 125.325 3.00 -11R CAB NAA RU 107.863 3.00 -11R CAN NAA RU 126.811 3.00 -11R NAA CAN CAM 122.607 1.03 -11R NAA CAN HAN 118.683 0.63 -11R CAM CAN HAN 118.710 0.84 -11R CAL CAM CAN 122.133 0.33 -11R CAL CAM HAM 118.391 0.39 -11R CAN CAM HAM 119.476 0.99 -11R NAD RU NAA 90.000 3.00 -11R NAD RU NCL 90.000 3.00 -11R NAD RU NCA 90.000 3.00 -11R NAD RU NBL 180.000 3.00 -11R NAD RU NBA 90.000 3.00 -11R NAA RU NCL 180.000 3.00 -11R NAA RU NCA 90.000 3.00 -11R NAA RU NBL 90.000 3.00 -11R NAA RU NBA 90.000 3.00 -11R NCL RU NCA 90.000 3.00 -11R NCL RU NBL 90.000 3.00 -11R NCL RU NBA 90.000 3.00 -11R NCA RU NBL 90.000 3.00 -11R NCA RU NBA 180.000 3.00 -11R NBL RU NBA 90.000 3.00 -11R RU NCL CCK 120.906 3.00 -11R RU NCL CCG 119.783 1.86 -11R CCK NCL CCG 119.311 3.00 -11R NCL CCK CCJ 122.217 2.40 -11R NCL CCK HCK 118.063 0.94 -11R CCJ CCK HCK 119.720 1.21 -11R CCK CCJ CCI 119.076 1.12 -11R CCK CCJ HCJ 120.281 1.14 -11R CCI CCJ HCJ 120.653 1.02 -11R CCJ CCI CCH 120.466 1.19 -11R CCJ CCI HCI 120.301 0.98 -11R CCH CCI HCI 119.233 0.27 -11R NCL CCG CCH 112.410 2.12 -11R NCL CCG CCF 104.683 3.00 -11R NCL CCG HCG 110.311 1.43 -11R CCH CCG CCF 113.829 3.00 -11R CCH CCG HCG 110.016 2.20 -11R CCF CCG HCG 111.455 1.74 -11R CCI CCH CCG 120.563 2.18 -11R CCI CCH HCH 120.361 1.04 -11R CCG CCH HCH 119.076 1.86 -11R CCG CCF CCE 113.829 3.00 -11R CCG CCF NCA 104.683 3.00 -11R CCG CCF HCF 111.455 1.74 -11R CCE CCF NCA 112.410 2.12 -11R CCE CCF HCF 110.016 2.20 -11R NCA CCF HCF 110.311 1.43 -11R CCF CCE CCD 120.563 2.18 -11R CCF CCE HCE 119.076 1.86 -11R CCD CCE HCE 120.361 1.04 -11R CCE CCD CCC 120.466 1.19 -11R CCE CCD HCD 119.233 0.27 -11R CCC CCD HCD 120.301 0.98 -11R CCD CCC CCB 119.076 1.12 -11R CCD CCC HCC 120.653 1.02 -11R CCB CCC HCC 120.281 1.14 -11R CCC CCB NCA 122.217 2.40 -11R CCC CCB HCB 119.720 1.21 -11R NCA CCB HCB 118.063 0.94 -11R RU NCA CCF 119.783 1.86 -11R RU NCA CCB 120.906 3.00 -11R CCF NCA CCB 119.311 3.00 -11R RU NBL CBK 120.906 3.00 -11R RU NBL CBG 119.783 1.86 -11R CBK NBL CBG 119.311 3.00 -11R NBL CBK CBJ 122.217 2.40 -11R NBL CBK HBK 118.063 0.94 -11R CBJ CBK HBK 119.720 1.21 -11R CBK CBJ CBI 119.076 1.12 -11R CBK CBJ HBJ 120.281 1.14 -11R CBI CBJ HBJ 120.653 1.02 -11R CBJ CBI CBH 120.466 1.19 -11R CBJ CBI HBI 120.301 0.98 -11R CBH CBI HBI 119.233 0.27 -11R NBL CBG CBH 112.410 2.12 -11R NBL CBG CBF 104.683 3.00 -11R NBL CBG HBG 110.311 1.43 -11R CBH CBG CBF 113.829 3.00 -11R CBH CBG HBG 110.016 2.20 -11R CBF CBG HBG 111.455 1.74 -11R CBI CBH CBG 120.563 2.18 -11R CBI CBH HBH 120.361 1.04 -11R CBG CBH HBH 119.076 1.86 -11R CBG CBF CBE 113.829 3.00 -11R CBG CBF NBA 104.683 3.00 -11R CBG CBF HBF 111.455 1.74 -11R CBE CBF NBA 112.410 2.12 -11R CBE CBF HBF 110.016 2.20 -11R NBA CBF HBF 110.311 1.43 -11R CBF CBE CBD 120.563 2.18 -11R CBF CBE HBE 119.076 1.86 -11R CBD CBE HBE 120.361 1.04 -11R CBE CBD CBC 120.466 1.19 -11R CBE CBD HBD 119.233 0.27 -11R CBC CBD HBD 120.301 0.98 -11R CBD CBC CBB 119.076 1.12 -11R CBD CBC HBC 120.653 1.02 -11R CBB CBC HBC 120.281 1.14 -11R CBC CBB NBA 122.217 2.40 -11R CBC CBB HBB 119.720 1.21 -11R NBA CBB HBB 118.063 0.94 -11R RU NBA CBF 119.783 1.86 -11R RU NBA CBB 120.906 3.00 -11R CBF NBA CBB 119.311 3.00 +11R RU NAD CAC 120.4610 5.0 +11R RU NAD CAE 120.4610 5.0 +11R RU NAA CAB 120.0290 5.0 +11R RU NAA CAN 120.0290 5.0 +11R RU NCL CCK 109.47 5.0 +11R RU NCL CCG 109.47 5.0 +11R RU NCA CCF 109.47 5.0 +11R RU NCA CCB 109.47 5.0 +11R RU NBL CBK 109.47 5.0 +11R RU NBL CBG 109.47 5.0 +11R RU NBA CBF 109.47 5.0 +11R RU NBA CBB 109.47 5.0 +11R NNG CM2 HM23 109.603 1.50 +11R NNG CM2 HM22 109.603 1.50 +11R NNG CM2 HM21 109.603 1.50 +11R HM23 CM2 HM22 109.349 2.63 +11R HM23 CM2 HM21 109.349 2.63 +11R HM22 CM2 HM21 109.349 2.63 +11R CM2 NNG CM1 117.772 3.00 +11R CM2 NNG CNE 121.114 1.50 +11R CM1 NNG CNE 121.114 1.50 +11R NNG CM1 HM13 109.603 1.50 +11R NNG CM1 HM12 109.603 1.50 +11R NNG CM1 HM11 109.603 1.50 +11R HM13 CM1 HM12 109.349 2.63 +11R HM13 CM1 HM11 109.349 2.63 +11R HM12 CM1 HM11 109.349 2.63 +11R NNG CNE CNF 120.863 1.50 +11R NNG CNE CND 121.345 1.50 +11R CNF CNE CND 117.792 1.50 +11R CNE CNF CNA 120.025 1.50 +11R CNE CNF HNF 119.499 1.50 +11R CNA CNF HNF 120.476 1.50 +11R CNF CNA CNB 120.701 1.50 +11R CNF CNA OL5 118.898 3.00 +11R CNB CNA OL5 120.402 3.00 +11R CNA CNB CNC 119.561 1.50 +11R CNA CNB HNB 120.159 1.50 +11R CNC CNB HNB 120.280 1.50 +11R CNB CNC CND 121.431 1.50 +11R CNB CNC HNC 119.241 1.50 +11R CND CNC HNC 119.328 1.50 +11R CNE CND CNC 120.490 1.50 +11R CNE CND HND 119.529 1.50 +11R CNC CND HND 119.981 1.50 +11R CNA OL5 CX6 118.039 1.50 +11R OL5 CX6 CX5 108.096 3.00 +11R OL5 CX6 HX61 109.949 1.50 +11R OL5 CX6 HX62 109.949 1.50 +11R CX5 CX6 HX61 110.112 1.50 +11R CX5 CX6 HX62 110.112 1.50 +11R HX61 CX6 HX62 108.429 1.50 +11R CX6 CX5 CX4 113.160 3.00 +11R CX6 CX5 HX51 108.920 1.50 +11R CX6 CX5 HX52 108.920 1.50 +11R CX4 CX5 HX51 108.918 1.50 +11R CX4 CX5 HX52 108.918 1.50 +11R HX51 CX5 HX52 107.780 1.50 +11R CX5 CX4 CX3 113.373 3.00 +11R CX5 CX4 HX41 108.850 1.50 +11R CX5 CX4 HX42 108.850 1.50 +11R CX3 CX4 HX41 108.648 1.50 +11R CX3 CX4 HX42 108.648 1.50 +11R HX41 CX4 HX42 107.566 1.82 +11R CX4 CX3 CX2 114.444 3.00 +11R CX4 CX3 HX31 108.648 1.50 +11R CX4 CX3 HX32 108.648 1.50 +11R CX2 CX3 HX31 108.648 1.50 +11R CX2 CX3 HX32 108.648 1.50 +11R HX31 CX3 HX32 107.566 1.82 +11R CX3 CX2 CL6 114.444 3.00 +11R CX3 CX2 HX21 108.648 1.50 +11R CX3 CX2 HX22 108.648 1.50 +11R CL6 CX2 HX21 108.648 1.50 +11R CL6 CX2 HX22 108.648 1.50 +11R HX21 CX2 HX22 107.566 1.82 +11R CX2 CL6 CL5 114.444 3.00 +11R CX2 CL6 HL61 108.648 1.50 +11R CX2 CL6 HL62 108.648 1.50 +11R CL5 CL6 HL61 108.648 1.50 +11R CL5 CL6 HL62 108.648 1.50 +11R HL61 CL6 HL62 107.566 1.82 +11R CL6 CL5 CL4 114.444 3.00 +11R CL6 CL5 HL51 108.648 1.50 +11R CL6 CL5 HL52 108.648 1.50 +11R CL4 CL5 HL51 108.648 1.50 +11R CL4 CL5 HL52 108.648 1.50 +11R HL51 CL5 HL52 107.566 1.82 +11R CL5 CL4 CL3 114.444 3.00 +11R CL5 CL4 HL41 108.648 1.50 +11R CL5 CL4 HL42 108.648 1.50 +11R CL3 CL4 HL41 108.648 1.50 +11R CL3 CL4 HL42 108.648 1.50 +11R HL41 CL4 HL42 107.566 1.82 +11R CL4 CL3 CL2 115.267 3.00 +11R CL4 CL3 HL31 108.648 1.50 +11R CL4 CL3 HL32 108.648 1.50 +11R CL2 CL3 HL31 108.457 1.50 +11R CL2 CL3 HL32 108.457 1.50 +11R HL31 CL3 HL32 107.566 1.82 +11R CL3 CL2 CL1 113.475 3.00 +11R CL3 CL2 HL21 108.552 1.50 +11R CL3 CL2 HL22 108.552 1.50 +11R CL1 CL2 HL21 108.784 1.50 +11R CL1 CL2 HL22 108.784 1.50 +11R HL21 CL2 HL22 107.600 1.65 +11R CL2 CL1 CAL 114.694 1.50 +11R CL2 CL1 HL11 108.003 1.50 +11R CL2 CL1 HL12 108.003 1.50 +11R CAL CL1 HL11 108.644 1.50 +11R CAL CL1 HL12 108.644 1.50 +11R HL11 CL1 HL12 108.061 1.50 +11R CL1 CAL CAK 117.022 2.95 +11R CL1 CAL CAM 121.854 1.50 +11R CAK CAL CAM 121.124 3.00 +11R CAL CAK CAJ 109.143 3.00 +11R CAL CAK CAB 111.218 3.00 +11R CAL CAK HAK 107.560 3.00 +11R CAJ CAK CAB 111.218 3.00 +11R CAJ CAK HAK 109.846 3.00 +11R CAB CAK HAK 108.125 2.86 +11R CAK CAJ CAI 121.406 1.50 +11R CAK CAJ HAJ 119.031 1.50 +11R CAI CAJ HAJ 119.563 2.54 +11R CAK CAB CAC 119.444 3.00 +11R CAK CAB NAA 123.177 3.00 +11R CAC CAB NAA 117.380 3.00 +11R CAB CAC CAH 120.401 3.00 +11R CAB CAC NAD 118.620 3.00 +11R CAH CAC NAD 120.979 2.97 +11R CAC CAH CAI 118.276 3.00 +11R CAC CAH CAG 119.643 3.00 +11R CAI CAH CAG 122.081 2.91 +11R CAJ CAI CAH 121.217 3.00 +11R CAJ CAI HAI 118.772 1.50 +11R CAH CAI HAI 120.011 2.06 +11R CAH CAG CAF 119.231 1.50 +11R CAH CAG HAG 119.816 3.00 +11R CAF CAG HAG 120.953 1.50 +11R CAG CAF CAE 119.904 3.00 +11R CAG CAF HAF 120.248 1.50 +11R CAE CAF HAF 119.848 1.50 +11R CAF CAE NAD 121.165 3.00 +11R CAF CAE HAE 119.334 1.50 +11R NAD CAE HAE 119.501 2.72 +11R CAC NAD CAE 119.078 3.00 +11R CAB NAA CAN 119.942 3.00 +11R NAA CAN CAM 113.561 3.00 +11R NAA CAN HAN 108.660 1.50 +11R NAA CAN HAN1 108.660 1.50 +11R CAM CAN HAN 109.080 1.50 +11R CAM CAN HAN1 109.080 1.50 +11R HAN CAN HAN1 107.808 3.00 +11R CAL CAM CAN 121.908 3.00 +11R CAL CAM HAM 118.234 1.50 +11R CAN CAM HAM 119.858 1.80 +11R CCK NCL CCG 111.133 2.52 +11R NCL CCK CCJ 109.396 1.50 +11R NCL CCK HCK 108.644 3.00 +11R NCL CCK HCK1 108.644 3.00 +11R CCJ CCK HCK 109.822 1.50 +11R CCJ CCK HCK1 109.822 1.50 +11R HCK CCK HCK1 108.110 1.50 +11R CCK CCJ CCI 110.905 3.00 +11R CCK CCJ HCJ 109.796 1.50 +11R CCK CCJ HCJ1 109.796 1.50 +11R CCI CCJ HCJ 109.138 2.11 +11R CCI CCJ HCJ1 109.138 2.11 +11R HCJ CCJ HCJ1 107.785 1.50 +11R CCJ CCI CCH 122.775 3.00 +11R CCJ CCI HCI 118.914 1.50 +11R CCH CCI HCI 118.311 3.00 +11R NCL CCG CCH 113.561 3.00 +11R NCL CCG CCF 109.378 3.00 +11R NCL CCG HCG 108.335 2.43 +11R CCH CCG CCF 111.831 3.00 +11R CCH CCG HCG 108.545 2.95 +11R CCF CCG HCG 108.654 1.87 +11R CCI CCH CCG 122.933 2.58 +11R CCI CCH HCH 118.761 3.00 +11R CCG CCH HCH 118.306 2.82 +11R CCG CCF CCE 112.583 3.00 +11R CCG CCF NCA 109.378 3.00 +11R CCG CCF HCF 109.196 1.50 +11R CCE CCF NCA 111.943 3.00 +11R CCE CCF HCF 108.939 1.69 +11R NCA CCF HCF 108.335 2.43 +11R CCF CCE CCD 111.291 3.00 +11R CCF CCE HCE 109.153 1.50 +11R CCF CCE HCE1 109.153 1.50 +11R CCD CCE HCE 109.626 1.50 +11R CCD CCE HCE1 109.626 1.50 +11R HCE CCE HCE1 108.240 1.50 +11R CCE CCD CCC 111.225 1.74 +11R CCE CCD HCD 109.323 1.50 +11R CCE CCD HCD1 109.323 1.50 +11R CCC CCD HCD 109.593 1.50 +11R CCC CCD HCD1 109.593 1.50 +11R HCD CCD HCD1 108.037 1.50 +11R CCD CCC CCB 110.773 2.04 +11R CCD CCC HCC 109.441 1.50 +11R CCD CCC HCC1 109.441 1.50 +11R CCB CCC HCC 108.527 1.50 +11R CCB CCC HCC1 108.527 1.50 +11R HCC CCC HCC1 107.996 1.76 +11R CCC CCB NCA 111.177 1.81 +11R CCC CCB HCB 109.642 1.50 +11R CCC CCB HCB1 109.642 1.50 +11R NCA CCB HCB 108.644 3.00 +11R NCA CCB HCB1 108.644 3.00 +11R HCB CCB HCB1 108.110 1.50 +11R CCF NCA CCB 111.133 2.52 +11R CBK NBL CBG 111.133 2.52 +11R NBL CBK CBJ 111.177 1.81 +11R NBL CBK HBK 108.644 3.00 +11R NBL CBK HBK1 108.644 3.00 +11R CBJ CBK HBK 109.642 1.50 +11R CBJ CBK HBK1 109.642 1.50 +11R HBK CBK HBK1 108.110 1.50 +11R CBK CBJ CBI 110.773 2.04 +11R CBK CBJ HBJ 108.527 1.50 +11R CBK CBJ HBJ1 108.527 1.50 +11R CBI CBJ HBJ 109.441 1.50 +11R CBI CBJ HBJ1 109.441 1.50 +11R HBJ CBJ HBJ1 107.996 1.76 +11R CBJ CBI CBH 111.225 1.74 +11R CBJ CBI HBI 109.593 1.50 +11R CBJ CBI HBI1 109.593 1.50 +11R CBH CBI HBI 109.323 1.50 +11R CBH CBI HBI1 109.323 1.50 +11R HBI CBI HBI1 108.037 1.50 +11R NBL CBG CBH 111.943 3.00 +11R NBL CBG CBF 109.378 3.00 +11R NBL CBG HBG 108.335 2.43 +11R CBH CBG CBF 112.583 3.00 +11R CBH CBG HBG 108.939 1.69 +11R CBF CBG HBG 109.106 1.60 +11R CBI CBH CBG 111.291 3.00 +11R CBI CBH HBH 109.626 1.50 +11R CBI CBH HBH1 109.626 1.50 +11R CBG CBH HBH 109.153 1.50 +11R CBG CBH HBH1 109.153 1.50 +11R HBH CBH HBH1 108.240 1.50 +11R CBG CBF CBE 112.583 3.00 +11R CBG CBF NBA 109.378 3.00 +11R CBG CBF HBF 109.106 1.60 +11R CBE CBF NBA 111.943 3.00 +11R CBE CBF HBF 108.939 1.69 +11R NBA CBF HBF 108.335 2.43 +11R CBF CBE CBD 111.291 3.00 +11R CBF CBE HBE 109.153 1.50 +11R CBF CBE HBE1 109.153 1.50 +11R CBD CBE HBE 109.626 1.50 +11R CBD CBE HBE1 109.626 1.50 +11R HBE CBE HBE1 108.240 1.50 +11R CBE CBD CBC 111.225 1.74 +11R CBE CBD HBD 109.323 1.50 +11R CBE CBD HBD1 109.323 1.50 +11R CBC CBD HBD 109.593 1.50 +11R CBC CBD HBD1 109.593 1.50 +11R HBD CBD HBD1 108.037 1.50 +11R CBD CBC CBB 110.773 2.04 +11R CBD CBC HBC 109.441 1.50 +11R CBD CBC HBC1 109.441 1.50 +11R CBB CBC HBC 108.527 1.50 +11R CBB CBC HBC1 108.527 1.50 +11R HBC CBC HBC1 107.996 1.76 +11R CBC CBB NBA 111.177 1.81 +11R CBC CBB HBB 109.642 1.50 +11R CBC CBB HBB1 109.642 1.50 +11R NBA CBB HBB 108.644 3.00 +11R NBA CBB HBB1 108.644 3.00 +11R HBB CBB HBB1 108.110 1.50 +11R CBF NBA CBB 111.133 2.52 +11R NCL RU NCA 90.0 2.69 +11R NCL RU NBL 90.0 2.69 +11R NCL RU NAD 90.0 2.69 +11R NCL RU NAA 180.0 3.12 +11R NCL RU NBA 90.0 2.69 +11R NCA RU NBL 90.0 2.69 +11R NCA RU NAD 90.0 2.69 +11R NCA RU NAA 90.0 2.69 +11R NCA RU NBA 180.0 3.12 +11R NBL RU NAD 180.0 3.12 +11R NBL RU NAA 90.0 2.69 +11R NBL RU NBA 90.0 2.69 +11R NAD RU NAA 90.0 2.69 +11R NAD RU NBA 90.0 2.69 +11R NAA RU NBA 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -542,367 +758,70 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -11R sp2_sp3_1 CAI CAJ CAK CAB 0.000 10.00 6 -11R sp2_sp3_2 CAI CAJ CAK HAK 120.000 10.00 6 -11R sp2_sp3_3 CAI CAJ CAK CAL -120.000 10.00 6 -11R sp2_sp3_4 HAJ CAJ CAK CAB 180.000 10.00 6 -11R sp2_sp3_5 HAJ CAJ CAK HAK -60.000 10.00 6 -11R sp2_sp3_6 HAJ CAJ CAK CAL 60.000 10.00 6 -11R sp2_sp2_1 CAH CAI CAJ CAK 0.000 5.00 2 -11R sp2_sp2_2 CAH CAI CAJ HAJ 180.000 5.00 2 -11R sp2_sp2_3 HAI CAI CAJ CAK 180.000 5.00 2 -11R sp2_sp2_4 HAI CAI CAJ HAJ 0.000 5.00 2 -11R sp2_sp2_5 CAC CAH CAI CAJ 0.000 5.00 2 -11R sp2_sp2_6 CAC CAH CAI HAI 180.000 5.00 2 -11R sp2_sp2_7 CAG CAH CAI CAJ 180.000 5.00 2 -11R sp2_sp2_8 CAG CAH CAI HAI 0.000 5.00 2 -11R P_sp2_sp2_1 CAB CAC CAH CAI 0.000 10.00 2 -11R P_sp2_sp2_2 CAB CAC CAH CAG 180.000 10.00 2 -11R P_sp2_sp2_3 NAD CAC CAH CAI 180.000 10.00 2 -11R P_sp2_sp2_4 NAD CAC CAH CAG 0.000 10.00 2 -11R sp2_sp2_9 CAK CAB CAC CAH 0.000 5.00 2 -11R sp2_sp2_10 CAK CAB CAC NAD 180.000 5.00 2 -11R sp2_sp2_11 NAA CAB CAC CAH 180.000 5.00 2 -11R sp2_sp2_12 NAA CAB CAC NAD 0.000 5.00 2 -11R sp2_sp2_13 CAK CAB CAC CAH 0.000 5.00 2 -11R sp2_sp2_14 CAK CAB CAC NAD 180.000 5.00 2 -11R sp2_sp2_15 NAA CAB CAC CAH 180.000 5.00 2 -11R sp2_sp2_16 NAA CAB CAC NAD 0.000 5.00 2 -11R sp2_sp2_17 CAB CAC NAD RU 0.000 5.00 2 -11R P_sp2_sp2_5 CAB CAC NAD CAE 180.000 10.00 2 -11R sp2_sp2_18 CAH CAC NAD RU 180.000 5.00 2 -11R P_sp2_sp2_6 CAH CAC NAD CAE 0.000 10.00 2 -11R other_tor_1 NAA RU NAD CAC 0.000 10.00 1 -11R other_tor_2 NAA RU NAD CAE 180.000 10.00 1 -11R other_tor_3 NAD RU NAA CAB 0.000 10.00 1 -11R other_tor_4 NAD RU NAA CAN 180.000 10.00 1 -11R sp2_sp3_7 CAM CAL CAK CAB 0.000 10.00 6 -11R sp2_sp3_8 CAM CAL CAK HAK 120.000 10.00 6 -11R sp2_sp3_9 CAM CAL CAK CAJ -120.000 10.00 6 -11R sp2_sp3_10 CL1 CAL CAK CAB 180.000 10.00 6 -11R sp2_sp3_11 CL1 CAL CAK HAK -60.000 10.00 6 -11R sp2_sp3_12 CL1 CAL CAK CAJ 60.000 10.00 6 -11R sp2_sp3_13 CAC CAB CAK CAJ 0.000 10.00 6 -11R sp2_sp3_14 CAC CAB CAK HAK 120.000 10.00 6 -11R sp2_sp3_15 CAC CAB CAK CAL -120.000 10.00 6 -11R sp2_sp3_16 NAA CAB CAK CAJ 180.000 10.00 6 -11R sp2_sp3_17 NAA CAB CAK HAK -60.000 10.00 6 -11R sp2_sp3_18 NAA CAB CAK CAL 60.000 10.00 6 -11R sp2_sp2_19 CAK CAB NAA CAN 0.000 5.00 2 -11R sp2_sp2_20 CAK CAB NAA RU 180.000 5.00 2 -11R sp2_sp2_21 CAC CAB NAA CAN 180.000 5.00 2 -11R sp2_sp2_22 CAC CAB NAA RU 0.000 5.00 2 -11R sp2_sp2_23 CAM CAN NAA CAB 0.000 5.00 2 -11R sp2_sp2_24 CAM CAN NAA RU 180.000 5.00 2 -11R sp2_sp2_25 HAN CAN NAA CAB 180.000 5.00 2 -11R sp2_sp2_26 HAN CAN NAA RU 0.000 5.00 2 -11R sp2_sp2_27 CAL CAM CAN NAA 0.000 5.00 2 -11R sp2_sp2_28 CAL CAM CAN HAN 180.000 5.00 2 -11R sp2_sp2_29 HAM CAM CAN NAA 180.000 5.00 2 -11R sp2_sp2_30 HAM CAM CAN HAN 0.000 5.00 2 -11R P_sp2_sp2_7 CAB CAC CAH CAI 0.000 10.00 2 -11R P_sp2_sp2_8 CAB CAC CAH CAG 180.000 10.00 2 -11R P_sp2_sp2_9 NAD CAC CAH CAI 180.000 10.00 2 -11R P_sp2_sp2_10 NAD CAC CAH CAG 0.000 10.00 2 -11R P_sp2_sp2_11 CAF CAG CAH CAC 0.000 10.00 2 -11R P_sp2_sp2_12 CAF CAG CAH CAI 180.000 10.00 2 -11R P_sp2_sp2_13 HAG CAG CAH CAC 180.000 10.00 2 -11R P_sp2_sp2_14 HAG CAG CAH CAI 0.000 10.00 2 -11R P_sp2_sp2_15 CAE CAF CAG CAH 0.000 10.00 2 -11R P_sp2_sp2_16 CAE CAF CAG HAG 180.000 10.00 2 -11R P_sp2_sp2_17 HAF CAF CAG CAH 180.000 10.00 2 -11R P_sp2_sp2_18 HAF CAF CAG HAG 0.000 10.00 2 -11R P_sp2_sp2_19 NAD CAE CAF CAG 0.000 10.00 2 -11R P_sp2_sp2_20 NAD CAE CAF HAF 180.000 10.00 2 -11R P_sp2_sp2_21 HAE CAE CAF CAG 180.000 10.00 2 -11R P_sp2_sp2_22 HAE CAE CAF HAF 0.000 10.00 2 -11R P_sp2_sp2_23 CAF CAE NAD CAC 0.000 10.00 2 -11R sp2_sp2_31 CAF CAE NAD RU 180.000 5.00 2 -11R P_sp2_sp2_24 HAE CAE NAD CAC 180.000 10.00 2 -11R sp2_sp2_32 HAE CAE NAD RU 0.000 5.00 2 -11R sp2_sp3_19 CBD CBE CBF NBA 0.000 10.00 6 -11R sp2_sp3_20 CBD CBE CBF HBF 120.000 10.00 6 -11R sp2_sp3_21 CBD CBE CBF CBG -120.000 10.00 6 -11R sp2_sp3_22 HBE CBE CBF NBA 180.000 10.00 6 -11R sp2_sp3_23 HBE CBE CBF HBF -60.000 10.00 6 -11R sp2_sp3_24 HBE CBE CBF CBG 60.000 10.00 6 -11R sp2_sp2_33 CBC CBD CBE CBF 0.000 5.00 2 -11R sp2_sp2_34 CBC CBD CBE HBE 180.000 5.00 2 -11R sp2_sp2_35 HBD CBD CBE CBF 180.000 5.00 2 -11R sp2_sp2_36 HBD CBD CBE HBE 0.000 5.00 2 -11R sp2_sp2_37 CBB CBC CBD CBE 0.000 5.00 2 -11R sp2_sp2_38 CBB CBC CBD HBD 180.000 5.00 2 -11R sp2_sp2_39 HBC CBC CBD CBE 180.000 5.00 2 -11R sp2_sp2_40 HBC CBC CBD HBD 0.000 5.00 2 -11R sp2_sp2_41 NBA CBB CBC CBD 0.000 5.00 2 -11R sp2_sp2_42 NBA CBB CBC HBC 180.000 5.00 2 -11R sp2_sp2_43 HBB CBB CBC CBD 180.000 5.00 2 -11R sp2_sp2_44 HBB CBB CBC HBC 0.000 5.00 2 -11R sp2_sp2_45 CBC CBB NBA CBF 0.000 5.00 2 -11R sp2_sp2_46 CBC CBB NBA RU 180.000 5.00 2 -11R sp2_sp2_47 HBB CBB NBA CBF 180.000 5.00 2 -11R sp2_sp2_48 HBB CBB NBA RU 0.000 5.00 2 -11R other_tor_5 NAD RU NBL CBK 90.000 10.00 1 -11R other_tor_6 NAD RU NBL CBG -90.000 10.00 1 -11R sp2_sp3_25 RU NBL CBG CBF 0.000 10.00 6 -11R sp2_sp3_26 RU NBL CBG HBG 120.000 10.00 6 -11R sp2_sp3_27 RU NBL CBG CBH -120.000 10.00 6 -11R sp2_sp3_28 CBK NBL CBG CBF 180.000 10.00 6 -11R sp2_sp3_29 CBK NBL CBG HBG -60.000 10.00 6 -11R sp2_sp3_30 CBK NBL CBG CBH 60.000 10.00 6 -11R sp3_sp3_1 NBA CBF CBG NBL 60.000 10.00 3 -11R sp3_sp3_2 NBA CBF CBG CBH 180.000 10.00 3 -11R sp3_sp3_3 NBA CBF CBG HBG -60.000 10.00 3 -11R sp3_sp3_4 CBE CBF CBG NBL -60.000 10.00 3 -11R sp3_sp3_5 CBE CBF CBG CBH 60.000 10.00 3 -11R sp3_sp3_6 CBE CBF CBG HBG 180.000 10.00 3 -11R sp3_sp3_7 HBF CBF CBG NBL 180.000 10.00 3 -11R sp3_sp3_8 HBF CBF CBG CBH -60.000 10.00 3 -11R sp3_sp3_9 HBF CBF CBG HBG 60.000 10.00 3 -11R sp2_sp3_31 RU NBA CBF CBG 0.000 10.00 6 -11R sp2_sp3_32 RU NBA CBF HBF 120.000 10.00 6 -11R sp2_sp3_33 RU NBA CBF CBE -120.000 10.00 6 -11R sp2_sp3_34 CBB NBA CBF CBG 180.000 10.00 6 -11R sp2_sp3_35 CBB NBA CBF HBF -60.000 10.00 6 -11R sp2_sp3_36 CBB NBA CBF CBE 60.000 10.00 6 -11R sp2_sp2_49 CBJ CBK NBL CBG 0.000 5.00 2 -11R sp2_sp2_50 CBJ CBK NBL RU 180.000 5.00 2 -11R sp2_sp2_51 HBK CBK NBL CBG 180.000 5.00 2 -11R sp2_sp2_52 HBK CBK NBL RU 0.000 5.00 2 -11R sp2_sp2_53 CBI CBJ CBK NBL 0.000 5.00 2 -11R sp2_sp2_54 CBI CBJ CBK HBK 180.000 5.00 2 -11R sp2_sp2_55 HBJ CBJ CBK NBL 180.000 5.00 2 -11R sp2_sp2_56 HBJ CBJ CBK HBK 0.000 5.00 2 -11R sp2_sp2_57 CBH CBI CBJ CBK 0.000 5.00 2 -11R sp2_sp2_58 CBH CBI CBJ HBJ 180.000 5.00 2 -11R sp2_sp2_59 HBI CBI CBJ CBK 180.000 5.00 2 -11R sp2_sp2_60 HBI CBI CBJ HBJ 0.000 5.00 2 -11R sp2_sp2_61 CBG CBH CBI CBJ 0.000 5.00 2 -11R sp2_sp2_62 CBG CBH CBI HBI 180.000 5.00 2 -11R sp2_sp2_63 HBH CBH CBI CBJ 180.000 5.00 2 -11R sp2_sp2_64 HBH CBH CBI HBI 0.000 5.00 2 -11R sp2_sp3_37 CBI CBH CBG NBL 0.000 10.00 6 -11R sp2_sp3_38 CBI CBH CBG HBG 120.000 10.00 6 -11R sp2_sp3_39 CBI CBH CBG CBF -120.000 10.00 6 -11R sp2_sp3_40 HBH CBH CBG NBL 180.000 10.00 6 -11R sp2_sp3_41 HBH CBH CBG HBG -60.000 10.00 6 -11R sp2_sp3_42 HBH CBH CBG CBF 60.000 10.00 6 -11R sp2_sp3_43 CCD CCE CCF NCA 0.000 10.00 6 -11R sp2_sp3_44 CCD CCE CCF HCF 120.000 10.00 6 -11R sp2_sp3_45 CCD CCE CCF CCG -120.000 10.00 6 -11R sp2_sp3_46 HCE CCE CCF NCA 180.000 10.00 6 -11R sp2_sp3_47 HCE CCE CCF HCF -60.000 10.00 6 -11R sp2_sp3_48 HCE CCE CCF CCG 60.000 10.00 6 -11R sp2_sp2_65 CCC CCD CCE CCF 0.000 5.00 2 -11R sp2_sp2_66 CCC CCD CCE HCE 180.000 5.00 2 -11R sp2_sp2_67 HCD CCD CCE CCF 180.000 5.00 2 -11R sp2_sp2_68 HCD CCD CCE HCE 0.000 5.00 2 -11R sp2_sp2_69 CCB CCC CCD CCE 0.000 5.00 2 -11R sp2_sp2_70 CCB CCC CCD HCD 180.000 5.00 2 -11R sp2_sp2_71 HCC CCC CCD CCE 180.000 5.00 2 -11R sp2_sp2_72 HCC CCC CCD HCD 0.000 5.00 2 -11R sp2_sp2_73 NCA CCB CCC CCD 0.000 5.00 2 -11R sp2_sp2_74 NCA CCB CCC HCC 180.000 5.00 2 -11R sp2_sp2_75 HCB CCB CCC CCD 180.000 5.00 2 -11R sp2_sp2_76 HCB CCB CCC HCC 0.000 5.00 2 -11R sp2_sp2_77 CCC CCB NCA CCF 0.000 5.00 2 -11R sp2_sp2_78 CCC CCB NCA RU 180.000 5.00 2 -11R sp2_sp2_79 HCB CCB NCA CCF 180.000 5.00 2 -11R sp2_sp2_80 HCB CCB NCA RU 0.000 5.00 2 -11R other_tor_7 NAD RU NCL CCK 90.000 10.00 1 -11R other_tor_8 NAD RU NCL CCG -90.000 10.00 1 -11R sp2_sp3_49 RU NCL CCG CCF 0.000 10.00 6 -11R sp2_sp3_50 RU NCL CCG HCG 120.000 10.00 6 -11R sp2_sp3_51 RU NCL CCG CCH -120.000 10.00 6 -11R sp2_sp3_52 CCK NCL CCG CCF 180.000 10.00 6 -11R sp2_sp3_53 CCK NCL CCG HCG -60.000 10.00 6 -11R sp2_sp3_54 CCK NCL CCG CCH 60.000 10.00 6 -11R sp3_sp3_10 NCA CCF CCG NCL 60.000 10.00 3 -11R sp3_sp3_11 NCA CCF CCG CCH 180.000 10.00 3 -11R sp3_sp3_12 NCA CCF CCG HCG -60.000 10.00 3 -11R sp3_sp3_13 CCE CCF CCG NCL -60.000 10.00 3 -11R sp3_sp3_14 CCE CCF CCG CCH 60.000 10.00 3 -11R sp3_sp3_15 CCE CCF CCG HCG 180.000 10.00 3 -11R sp3_sp3_16 HCF CCF CCG NCL 180.000 10.00 3 -11R sp3_sp3_17 HCF CCF CCG CCH -60.000 10.00 3 -11R sp3_sp3_18 HCF CCF CCG HCG 60.000 10.00 3 -11R sp2_sp3_55 RU NCA CCF CCG 0.000 10.00 6 -11R sp2_sp3_56 RU NCA CCF HCF 120.000 10.00 6 -11R sp2_sp3_57 RU NCA CCF CCE -120.000 10.00 6 -11R sp2_sp3_58 CCB NCA CCF CCG 180.000 10.00 6 -11R sp2_sp3_59 CCB NCA CCF HCF -60.000 10.00 6 -11R sp2_sp3_60 CCB NCA CCF CCE 60.000 10.00 6 -11R sp2_sp2_81 CCJ CCK NCL CCG 0.000 5.00 2 -11R sp2_sp2_82 CCJ CCK NCL RU 180.000 5.00 2 -11R sp2_sp2_83 HCK CCK NCL CCG 180.000 5.00 2 -11R sp2_sp2_84 HCK CCK NCL RU 0.000 5.00 2 -11R sp2_sp2_85 CCI CCJ CCK NCL 0.000 5.00 2 -11R sp2_sp2_86 CCI CCJ CCK HCK 180.000 5.00 2 -11R sp2_sp2_87 HCJ CCJ CCK NCL 180.000 5.00 2 -11R sp2_sp2_88 HCJ CCJ CCK HCK 0.000 5.00 2 -11R sp2_sp2_89 CCH CCI CCJ CCK 0.000 5.00 2 -11R sp2_sp2_90 CCH CCI CCJ HCJ 180.000 5.00 2 -11R sp2_sp2_91 HCI CCI CCJ CCK 180.000 5.00 2 -11R sp2_sp2_92 HCI CCI CCJ HCJ 0.000 5.00 2 -11R sp2_sp2_93 CCG CCH CCI CCJ 0.000 5.00 2 -11R sp2_sp2_94 CCG CCH CCI HCI 180.000 5.00 2 -11R sp2_sp2_95 HCH CCH CCI CCJ 180.000 5.00 2 -11R sp2_sp2_96 HCH CCH CCI HCI 0.000 5.00 2 -11R sp2_sp3_61 CCI CCH CCG NCL 0.000 10.00 6 -11R sp2_sp3_62 CCI CCH CCG HCG 120.000 10.00 6 -11R sp2_sp3_63 CCI CCH CCG CCF -120.000 10.00 6 -11R sp2_sp3_64 HCH CCH CCG NCL 180.000 10.00 6 -11R sp2_sp3_65 HCH CCH CCG HCG -60.000 10.00 6 -11R sp2_sp3_66 HCH CCH CCG CCF 60.000 10.00 6 -11R P_sp2_sp2_25 CND CNE CNF CNA 0.000 10.00 2 -11R P_sp2_sp2_26 CND CNE CNF HNF 180.000 10.00 2 -11R P_sp2_sp2_27 NNG CNE CNF CNA 180.000 10.00 2 -11R P_sp2_sp2_28 NNG CNE CNF HNF 0.000 10.00 2 -11R P_sp2_sp2_29 CNB CNA CNF CNE 0.000 10.00 2 -11R P_sp2_sp2_30 CNB CNA CNF HNF 180.000 10.00 2 -11R P_sp2_sp2_31 OL5 CNA CNF CNE 180.000 10.00 2 -11R P_sp2_sp2_32 OL5 CNA CNF HNF 0.000 10.00 2 -11R P_sp2_sp2_33 CNF CNA CNB CNC 0.000 10.00 2 -11R P_sp2_sp2_34 CNF CNA CNB HNB 180.000 10.00 2 -11R P_sp2_sp2_35 OL5 CNA CNB CNC 180.000 10.00 2 -11R P_sp2_sp2_36 OL5 CNA CNB HNB 0.000 10.00 2 -11R P_sp2_sp2_37 CNA CNB CNC CND 0.000 10.00 2 -11R P_sp2_sp2_38 CNA CNB CNC HNC 180.000 10.00 2 -11R P_sp2_sp2_39 HNB CNB CNC CND 180.000 10.00 2 -11R P_sp2_sp2_40 HNB CNB CNC HNC 0.000 10.00 2 -11R P_sp2_sp2_41 CNB CNC CND CNE 0.000 10.00 2 -11R P_sp2_sp2_42 CNB CNC CND HND 180.000 10.00 2 -11R P_sp2_sp2_43 HNC CNC CND CNE 180.000 10.00 2 -11R P_sp2_sp2_44 HNC CNC CND HND 0.000 10.00 2 -11R sp2_sp3_67 CM1 NNG CM2 HM23 0.000 10.00 6 -11R sp2_sp3_68 CM1 NNG CM2 HM22 120.000 10.00 6 -11R sp2_sp3_69 CM1 NNG CM2 HM21 -120.000 10.00 6 -11R sp2_sp3_70 CNE NNG CM2 HM23 180.000 10.00 6 -11R sp2_sp3_71 CNE NNG CM2 HM22 -60.000 10.00 6 -11R sp2_sp3_72 CNE NNG CM2 HM21 60.000 10.00 6 -11R sp2_sp3_73 CM2 NNG CM1 HM13 0.000 10.00 6 -11R sp2_sp3_74 CM2 NNG CM1 HM12 120.000 10.00 6 -11R sp2_sp3_75 CM2 NNG CM1 HM11 -120.000 10.00 6 -11R sp2_sp3_76 CNE NNG CM1 HM13 180.000 10.00 6 -11R sp2_sp3_77 CNE NNG CM1 HM12 -60.000 10.00 6 -11R sp2_sp3_78 CNE NNG CM1 HM11 60.000 10.00 6 -11R sp2_sp2_97 CNF CNE NNG CM2 180.000 5.00 2 -11R sp2_sp2_98 CNF CNE NNG CM1 0.000 5.00 2 -11R sp2_sp2_99 CND CNE NNG CM2 0.000 5.00 2 -11R sp2_sp2_100 CND CNE NNG CM1 180.000 5.00 2 -11R P_sp2_sp2_45 CNC CND CNE CNF 0.000 10.00 2 -11R P_sp2_sp2_46 CNC CND CNE NNG 180.000 10.00 2 -11R P_sp2_sp2_47 HND CND CNE CNF 180.000 10.00 2 -11R P_sp2_sp2_48 HND CND CNE NNG 0.000 10.00 2 -11R sp2_sp2_101 CNF CNA OL5 CX6 180.000 5.00 2 -11R sp2_sp2_102 CNB CNA OL5 CX6 0.000 5.00 2 -11R sp3_sp3_19 CX5 CX6 OL5 CNA 180.000 10.00 3 -11R sp3_sp3_20 HX61 CX6 OL5 CNA -60.000 10.00 3 -11R sp3_sp3_21 HX62 CX6 OL5 CNA 60.000 10.00 3 -11R sp3_sp3_22 CX4 CX5 CX6 OL5 180.000 10.00 3 -11R sp3_sp3_23 CX4 CX5 CX6 HX61 -60.000 10.00 3 -11R sp3_sp3_24 CX4 CX5 CX6 HX62 60.000 10.00 3 -11R sp3_sp3_25 HX51 CX5 CX6 OL5 60.000 10.00 3 -11R sp3_sp3_26 HX51 CX5 CX6 HX61 180.000 10.00 3 -11R sp3_sp3_27 HX51 CX5 CX6 HX62 -60.000 10.00 3 -11R sp3_sp3_28 HX52 CX5 CX6 OL5 -60.000 10.00 3 -11R sp3_sp3_29 HX52 CX5 CX6 HX61 60.000 10.00 3 -11R sp3_sp3_30 HX52 CX5 CX6 HX62 180.000 10.00 3 -11R sp3_sp3_31 CX3 CX4 CX5 CX6 180.000 10.00 3 -11R sp3_sp3_32 CX3 CX4 CX5 HX51 -60.000 10.00 3 -11R sp3_sp3_33 CX3 CX4 CX5 HX52 60.000 10.00 3 -11R sp3_sp3_34 HX41 CX4 CX5 CX6 60.000 10.00 3 -11R sp3_sp3_35 HX41 CX4 CX5 HX51 180.000 10.00 3 -11R sp3_sp3_36 HX41 CX4 CX5 HX52 -60.000 10.00 3 -11R sp3_sp3_37 HX42 CX4 CX5 CX6 -60.000 10.00 3 -11R sp3_sp3_38 HX42 CX4 CX5 HX51 60.000 10.00 3 -11R sp3_sp3_39 HX42 CX4 CX5 HX52 180.000 10.00 3 -11R sp3_sp3_40 CX2 CX3 CX4 CX5 180.000 10.00 3 -11R sp3_sp3_41 CX2 CX3 CX4 HX41 -60.000 10.00 3 -11R sp3_sp3_42 CX2 CX3 CX4 HX42 60.000 10.00 3 -11R sp3_sp3_43 HX31 CX3 CX4 CX5 60.000 10.00 3 -11R sp3_sp3_44 HX31 CX3 CX4 HX41 180.000 10.00 3 -11R sp3_sp3_45 HX31 CX3 CX4 HX42 -60.000 10.00 3 -11R sp3_sp3_46 HX32 CX3 CX4 CX5 -60.000 10.00 3 -11R sp3_sp3_47 HX32 CX3 CX4 HX41 60.000 10.00 3 -11R sp3_sp3_48 HX32 CX3 CX4 HX42 180.000 10.00 3 -11R sp3_sp3_49 CL6 CX2 CX3 CX4 180.000 10.00 3 -11R sp3_sp3_50 CL6 CX2 CX3 HX31 -60.000 10.00 3 -11R sp3_sp3_51 CL6 CX2 CX3 HX32 60.000 10.00 3 -11R sp3_sp3_52 HX21 CX2 CX3 CX4 60.000 10.00 3 -11R sp3_sp3_53 HX21 CX2 CX3 HX31 180.000 10.00 3 -11R sp3_sp3_54 HX21 CX2 CX3 HX32 -60.000 10.00 3 -11R sp3_sp3_55 HX22 CX2 CX3 CX4 -60.000 10.00 3 -11R sp3_sp3_56 HX22 CX2 CX3 HX31 60.000 10.00 3 -11R sp3_sp3_57 HX22 CX2 CX3 HX32 180.000 10.00 3 -11R sp3_sp3_58 CL5 CL6 CX2 CX3 180.000 10.00 3 -11R sp3_sp3_59 CL5 CL6 CX2 HX21 -60.000 10.00 3 -11R sp3_sp3_60 CL5 CL6 CX2 HX22 60.000 10.00 3 -11R sp3_sp3_61 HL61 CL6 CX2 CX3 60.000 10.00 3 -11R sp3_sp3_62 HL61 CL6 CX2 HX21 180.000 10.00 3 -11R sp3_sp3_63 HL61 CL6 CX2 HX22 -60.000 10.00 3 -11R sp3_sp3_64 HL62 CL6 CX2 CX3 -60.000 10.00 3 -11R sp3_sp3_65 HL62 CL6 CX2 HX21 60.000 10.00 3 -11R sp3_sp3_66 HL62 CL6 CX2 HX22 180.000 10.00 3 -11R sp3_sp3_67 CL4 CL5 CL6 CX2 180.000 10.00 3 -11R sp3_sp3_68 CL4 CL5 CL6 HL61 -60.000 10.00 3 -11R sp3_sp3_69 CL4 CL5 CL6 HL62 60.000 10.00 3 -11R sp3_sp3_70 HL51 CL5 CL6 CX2 60.000 10.00 3 -11R sp3_sp3_71 HL51 CL5 CL6 HL61 180.000 10.00 3 -11R sp3_sp3_72 HL51 CL5 CL6 HL62 -60.000 10.00 3 -11R sp3_sp3_73 HL52 CL5 CL6 CX2 -60.000 10.00 3 -11R sp3_sp3_74 HL52 CL5 CL6 HL61 60.000 10.00 3 -11R sp3_sp3_75 HL52 CL5 CL6 HL62 180.000 10.00 3 -11R sp3_sp3_76 CL3 CL4 CL5 CL6 180.000 10.00 3 -11R sp3_sp3_77 CL3 CL4 CL5 HL51 -60.000 10.00 3 -11R sp3_sp3_78 CL3 CL4 CL5 HL52 60.000 10.00 3 -11R sp3_sp3_79 HL41 CL4 CL5 CL6 60.000 10.00 3 -11R sp3_sp3_80 HL41 CL4 CL5 HL51 180.000 10.00 3 -11R sp3_sp3_81 HL41 CL4 CL5 HL52 -60.000 10.00 3 -11R sp3_sp3_82 HL42 CL4 CL5 CL6 -60.000 10.00 3 -11R sp3_sp3_83 HL42 CL4 CL5 HL51 60.000 10.00 3 -11R sp3_sp3_84 HL42 CL4 CL5 HL52 180.000 10.00 3 -11R sp3_sp3_85 CL2 CL3 CL4 CL5 180.000 10.00 3 -11R sp3_sp3_86 CL2 CL3 CL4 HL41 -60.000 10.00 3 -11R sp3_sp3_87 CL2 CL3 CL4 HL42 60.000 10.00 3 -11R sp3_sp3_88 HL31 CL3 CL4 CL5 60.000 10.00 3 -11R sp3_sp3_89 HL31 CL3 CL4 HL41 180.000 10.00 3 -11R sp3_sp3_90 HL31 CL3 CL4 HL42 -60.000 10.00 3 -11R sp3_sp3_91 HL32 CL3 CL4 CL5 -60.000 10.00 3 -11R sp3_sp3_92 HL32 CL3 CL4 HL41 60.000 10.00 3 -11R sp3_sp3_93 HL32 CL3 CL4 HL42 180.000 10.00 3 -11R sp3_sp3_94 CL1 CL2 CL3 CL4 180.000 10.00 3 -11R sp3_sp3_95 CL1 CL2 CL3 HL31 -60.000 10.00 3 -11R sp3_sp3_96 CL1 CL2 CL3 HL32 60.000 10.00 3 -11R sp3_sp3_97 HL21 CL2 CL3 CL4 60.000 10.00 3 -11R sp3_sp3_98 HL21 CL2 CL3 HL31 180.000 10.00 3 -11R sp3_sp3_99 HL21 CL2 CL3 HL32 -60.000 10.00 3 -11R sp3_sp3_100 HL22 CL2 CL3 CL4 -60.000 10.00 3 -11R sp3_sp3_101 HL22 CL2 CL3 HL31 60.000 10.00 3 -11R sp3_sp3_102 HL22 CL2 CL3 HL32 180.000 10.00 3 -11R sp3_sp3_103 CAL CL1 CL2 CL3 180.000 10.00 3 -11R sp3_sp3_104 CAL CL1 CL2 HL21 -60.000 10.00 3 -11R sp3_sp3_105 CAL CL1 CL2 HL22 60.000 10.00 3 -11R sp3_sp3_106 HL11 CL1 CL2 CL3 60.000 10.00 3 -11R sp3_sp3_107 HL11 CL1 CL2 HL21 180.000 10.00 3 -11R sp3_sp3_108 HL11 CL1 CL2 HL22 -60.000 10.00 3 -11R sp3_sp3_109 HL12 CL1 CL2 CL3 -60.000 10.00 3 -11R sp3_sp3_110 HL12 CL1 CL2 HL21 60.000 10.00 3 -11R sp3_sp3_111 HL12 CL1 CL2 HL22 180.000 10.00 3 -11R sp2_sp3_79 CAK CAL CL1 HL11 150.000 10.00 6 -11R sp2_sp3_80 CAK CAL CL1 CL2 -90.000 10.00 6 -11R sp2_sp3_81 CAK CAL CL1 HL12 30.000 10.00 6 -11R sp2_sp3_82 CAM CAL CL1 HL11 -30.000 10.00 6 -11R sp2_sp3_83 CAM CAL CL1 CL2 90.000 10.00 6 -11R sp2_sp3_84 CAM CAL CL1 HL12 -150.000 10.00 6 -11R sp2_sp2_103 CAK CAL CAM CAN 0.000 5.00 2 -11R sp2_sp2_104 CAK CAL CAM HAM 180.000 5.00 2 -11R sp2_sp2_105 CL1 CAL CAM CAN 180.000 5.00 2 -11R sp2_sp2_106 CL1 CAL CAM HAM 0.000 5.00 2 -11R other_tor_9 NAD RU NCA CCF 90.000 10.00 1 -11R other_tor_10 NAD RU NCA CCB -90.000 10.00 1 -11R other_tor_11 NAD RU NBA CBF 90.000 10.00 1 -11R other_tor_12 NAD RU NBA CBB -90.000 10.00 1 +11R sp2_sp3_1 CM1 NNG CM2 HM23 0.000 20.0 6 +11R sp3_sp3_1 CX4 CX5 CX6 OL5 180.000 10.0 3 +11R sp3_sp3_2 CX3 CX4 CX5 CX6 180.000 10.0 3 +11R sp3_sp3_3 CX2 CX3 CX4 CX5 180.000 10.0 3 +11R sp3_sp3_4 CL6 CX2 CX3 CX4 180.000 10.0 3 +11R sp3_sp3_5 CL5 CL6 CX2 CX3 180.000 10.0 3 +11R sp3_sp3_6 CL4 CL5 CL6 CX2 180.000 10.0 3 +11R sp3_sp3_7 CL3 CL4 CL5 CL6 180.000 10.0 3 +11R sp3_sp3_8 CL2 CL3 CL4 CL5 180.000 10.0 3 +11R sp3_sp3_9 CL1 CL2 CL3 CL4 180.000 10.0 3 +11R sp3_sp3_10 CAL CL1 CL2 CL3 180.000 10.0 3 +11R sp2_sp3_2 CM2 NNG CM1 HM13 0.000 20.0 6 +11R sp2_sp2_1 CNF CNE NNG CM2 180.000 5.0 2 +11R sp2_sp3_3 CAK CAL CL1 CL2 -90.000 20.0 6 +11R sp2_sp3_4 CL1 CAL CAK CAJ -60.000 20.0 6 +11R sp2_sp2_2 CL1 CAL CAM CAN 180.000 5.0 1 +11R sp2_sp3_5 CAI CAJ CAK CAL 120.000 20.0 6 +11R sp2_sp3_6 CAC CAB CAK CAL 120.000 20.0 6 +11R sp2_sp2_3 CAH CAI CAJ CAK 0.000 5.0 1 +11R sp2_sp2_4 CAK CAB CAC CAH 0.000 5.0 1 +11R sp2_sp2_5 CAK CAB NAA CAN 0.000 5.0 1 +11R sp2_sp2_6 CAB CAC CAH CAI 0.000 5.0 1 +11R sp2_sp2_7 CAB CAC NAD CAE 180.000 5.0 1 +11R sp2_sp2_8 CAC CAH CAI CAJ 0.000 5.0 1 +11R sp2_sp2_9 CAF CAG CAH CAC 0.000 5.0 1 +11R sp2_sp2_10 CAE CAF CAG CAH 0.000 5.0 1 +11R sp2_sp2_11 NAD CAE CAF CAG 0.000 5.0 1 +11R sp2_sp2_12 CAF CAE NAD CAC 0.000 5.0 1 +11R sp2_sp3_7 CAB NAA CAN CAM 0.000 20.0 6 +11R sp2_sp3_8 CAL CAM CAN NAA 0.000 20.0 6 +11R sp2_sp3_9 CCG NCL CCK CCJ 0.000 20.0 6 +11R sp2_sp3_10 CCK NCL CCG CCH 0.000 20.0 6 +11R sp3_sp3_11 CCI CCJ CCK NCL -60.000 10.0 3 +11R sp2_sp3_11 CCH CCI CCJ CCK 0.000 20.0 6 +11R sp2_sp2_13 CCG CCH CCI CCJ 0.000 5.0 1 +11R sp2_sp3_12 CCI CCH CCG NCL 0.000 20.0 6 +11R sp3_sp3_12 CCE CCF CCG NCL 180.000 10.0 3 +11R const_0 NNG CNE CNF CNA 180.000 0.0 1 +11R const_1 CNC CND CNE NNG 180.000 0.0 1 +11R sp3_sp3_13 CCD CCE CCF CCG 180.000 10.0 3 +11R sp2_sp3_13 CCB NCA CCF CCG 120.000 20.0 6 +11R sp3_sp3_14 CCC CCD CCE CCF -60.000 10.0 3 +11R sp3_sp3_15 CCB CCC CCD CCE 60.000 10.0 3 +11R sp3_sp3_16 NCA CCB CCC CCD -60.000 10.0 3 +11R sp2_sp3_14 CCF NCA CCB CCC 0.000 20.0 6 +11R sp2_sp3_15 CBG NBL CBK CBJ 0.000 20.0 6 +11R sp2_sp3_16 CBK NBL CBG CBH 0.000 20.0 6 +11R sp3_sp3_17 CBI CBJ CBK NBL -60.000 10.0 3 +11R sp3_sp3_18 CBH CBI CBJ CBK 60.000 10.0 3 +11R const_2 OL5 CNA CNF CNE 180.000 0.0 1 +11R sp3_sp3_19 CBG CBH CBI CBJ -60.000 10.0 3 +11R sp3_sp3_20 NBL CBG CBH CBI 60.000 10.0 3 +11R sp3_sp3_21 CBE CBF CBG NBL 180.000 10.0 3 +11R sp3_sp3_22 CBD CBE CBF CBG 180.000 10.0 3 +11R sp2_sp3_17 CBB NBA CBF CBG 120.000 20.0 6 +11R sp3_sp3_23 CBC CBD CBE CBF -60.000 10.0 3 +11R sp3_sp3_24 CBB CBC CBD CBE 60.000 10.0 3 +11R sp3_sp3_25 NBA CBB CBC CBD -60.000 10.0 3 +11R sp2_sp3_18 CBF NBA CBB CBC 0.000 20.0 6 +11R const_3 OL5 CNA CNB CNC 180.000 0.0 1 +11R sp2_sp2_14 CNF CNA OL5 CX6 180.000 5.0 2 +11R const_4 CNA CNB CNC CND 0.000 0.0 1 +11R const_5 CNB CNC CND CNE 0.000 0.0 1 +11R sp2_sp3_19 CX5 CX6 OL5 CNA 180.000 20.0 3 loop_ _chem_comp_chir.comp_id @@ -912,90 +831,151 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -11R chir_10 RU NAA NCL NBA cross4 +11R chir_1 CAK CAB CAL CAJ positive +11R chir_2 CCG NCL CCF CCH positive +11R chir_3 CCF NCA CCG CCE positive +11R chir_4 CBG NBL CBF CBH positive +11R chir_5 CBF NBA CBG CBE positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -11R plan-1 CM1 0.020 -11R plan-1 CM2 0.020 -11R plan-1 CNE 0.020 -11R plan-1 NNG 0.020 -11R plan-2 CNA 0.020 -11R plan-2 CNB 0.020 -11R plan-2 CNC 0.020 -11R plan-2 CND 0.020 -11R plan-2 CNE 0.020 -11R plan-2 CNF 0.020 -11R plan-2 HNB 0.020 -11R plan-2 HNC 0.020 -11R plan-2 HND 0.020 -11R plan-2 HNF 0.020 -11R plan-2 NNG 0.020 -11R plan-2 OL5 0.020 -11R plan-3 CAK 0.020 -11R plan-3 CAL 0.020 -11R plan-3 CAM 0.020 -11R plan-3 CL1 0.020 -11R plan-3 CAI 0.020 -11R plan-3 CAJ 0.020 -11R plan-3 CAK 0.020 -11R plan-3 HAJ 0.020 -11R plan-3 CAB 0.020 -11R plan-3 CAC 0.020 -11R plan-3 CAK 0.020 -11R plan-3 NAA 0.020 -11R plan-3 CAH 0.020 -11R plan-3 CAI 0.020 -11R plan-3 HAI 0.020 -11R plan-3 CAE 0.020 -11R plan-3 CAF 0.020 -11R plan-3 CAG 0.020 -11R plan-3 HAE 0.020 -11R plan-3 HAF 0.020 -11R plan-3 HAG 0.020 -11R plan-3 NAD 0.020 -11R plan-3 CAN 0.020 -11R plan-3 HAN 0.020 -11R plan-4 NBA 0.020 -11R plan-4 CBB 0.020 -11R plan-4 HBB 0.020 -11R plan-4 CBC 0.020 -11R plan-4 HBC 0.020 -11R plan-4 CBD 0.020 -11R plan-4 HBD 0.020 -11R plan-4 CBE 0.020 -11R plan-4 HBE 0.020 -11R plan-4 CBF 0.020 -11R plan-4 CBG 0.020 -11R plan-4 CBH 0.020 -11R plan-4 HBH 0.020 -11R plan-4 CBI 0.020 -11R plan-4 HBI 0.020 -11R plan-4 CBJ 0.020 -11R plan-4 HBJ 0.020 -11R plan-4 CBK 0.020 -11R plan-4 HBK 0.020 -11R plan-4 NBL 0.020 -11R plan-5 NCA 0.020 -11R plan-5 CCB 0.020 -11R plan-5 HCB 0.020 -11R plan-5 CCC 0.020 -11R plan-5 HCC 0.020 -11R plan-5 CCD 0.020 -11R plan-5 HCD 0.020 -11R plan-5 CCE 0.020 -11R plan-5 HCE 0.020 -11R plan-5 CCF 0.020 -11R plan-5 CCG 0.020 -11R plan-5 CCH 0.020 -11R plan-5 HCH 0.020 -11R plan-5 CCI 0.020 -11R plan-5 HCI 0.020 -11R plan-5 CCJ 0.020 -11R plan-5 HCJ 0.020 -11R plan-5 CCK 0.020 -11R plan-5 HCK 0.020 -11R plan-5 NCL 0.020 +11R plan-15 RU 0.060 +11R plan-15 NAD 0.060 +11R plan-15 CAC 0.060 +11R plan-15 CAE 0.060 +11R plan-16 RU 0.060 +11R plan-16 NAA 0.060 +11R plan-16 CAB 0.060 +11R plan-16 CAN 0.060 +11R plan-1 CNA 0.020 +11R plan-1 CNB 0.020 +11R plan-1 CNC 0.020 +11R plan-1 CND 0.020 +11R plan-1 CNE 0.020 +11R plan-1 CNF 0.020 +11R plan-1 HNB 0.020 +11R plan-1 HNC 0.020 +11R plan-1 HND 0.020 +11R plan-1 HNF 0.020 +11R plan-1 NNG 0.020 +11R plan-1 OL5 0.020 +11R plan-2 CM1 0.020 +11R plan-2 CM2 0.020 +11R plan-2 CNE 0.020 +11R plan-2 NNG 0.020 +11R plan-3 CAK 0.020 +11R plan-3 CAL 0.020 +11R plan-3 CAM 0.020 +11R plan-3 CL1 0.020 +11R plan-4 CAI 0.020 +11R plan-4 CAJ 0.020 +11R plan-4 CAK 0.020 +11R plan-4 HAJ 0.020 +11R plan-5 CAB 0.020 +11R plan-5 CAC 0.020 +11R plan-5 CAK 0.020 +11R plan-5 NAA 0.020 +11R plan-6 CAB 0.020 +11R plan-6 CAC 0.020 +11R plan-6 CAH 0.020 +11R plan-6 NAD 0.020 +11R plan-7 CAC 0.020 +11R plan-7 CAG 0.020 +11R plan-7 CAH 0.020 +11R plan-7 CAI 0.020 +11R plan-8 CAH 0.020 +11R plan-8 CAI 0.020 +11R plan-8 CAJ 0.020 +11R plan-8 HAI 0.020 +11R plan-9 CAF 0.020 +11R plan-9 CAG 0.020 +11R plan-9 CAH 0.020 +11R plan-9 HAG 0.020 +11R plan-10 CAE 0.020 +11R plan-10 CAF 0.020 +11R plan-10 CAG 0.020 +11R plan-10 HAF 0.020 +11R plan-11 CAE 0.020 +11R plan-11 CAF 0.020 +11R plan-11 HAE 0.020 +11R plan-11 NAD 0.020 +11R plan-12 CAL 0.020 +11R plan-12 CAM 0.020 +11R plan-12 CAN 0.020 +11R plan-12 HAM 0.020 +11R plan-13 CCH 0.020 +11R plan-13 CCI 0.020 +11R plan-13 CCJ 0.020 +11R plan-13 HCI 0.020 +11R plan-14 CCG 0.020 +11R plan-14 CCH 0.020 +11R plan-14 CCI 0.020 +11R plan-14 HCH 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +11R ring-1 CAL NO +11R ring-1 CAK NO +11R ring-1 CAB NO +11R ring-1 NAA NO +11R ring-1 CAN NO +11R ring-1 CAM NO +11R ring-2 CAK NO +11R ring-2 CAJ NO +11R ring-2 CAB NO +11R ring-2 CAC NO +11R ring-2 CAH NO +11R ring-2 CAI NO +11R ring-3 CAC NO +11R ring-3 CAH NO +11R ring-3 CAG NO +11R ring-3 CAF NO +11R ring-3 CAE NO +11R ring-3 NAD NO +11R ring-4 NCL NO +11R ring-4 CCK NO +11R ring-4 CCJ NO +11R ring-4 CCI NO +11R ring-4 CCG NO +11R ring-4 CCH NO +11R ring-5 CNE YES +11R ring-5 CNF YES +11R ring-5 CNA YES +11R ring-5 CNB YES +11R ring-5 CNC YES +11R ring-5 CND YES +11R ring-6 CCF NO +11R ring-6 CCE NO +11R ring-6 CCD NO +11R ring-6 CCC NO +11R ring-6 CCB NO +11R ring-6 NCA NO +11R ring-7 NBL NO +11R ring-7 CBK NO +11R ring-7 CBJ NO +11R ring-7 CBI NO +11R ring-7 CBG NO +11R ring-7 CBH NO +11R ring-8 CBF NO +11R ring-8 CBE NO +11R ring-8 CBD NO +11R ring-8 CBC NO +11R ring-8 CBB NO +11R ring-8 NBA NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +11R acedrg 311 'dictionary generator' +11R 'acedrg_database' 12 'data source' +11R rdkit 2019.09.1 'Chemoinformatics tool' +11R servalcat 0.4.93 'optimization tool' +11R metalCoord 0.1.63 'metal coordination analysis' diff --git a/1/188.cif b/1/188.cif index 8c005df9b..15dd259c3 100644 --- a/1/188.cif +++ b/1/188.cif @@ -7,54 +7,55 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -188 188 'PYOCHELIN FE(III) ' NON-POLYMER 36 22 . +188 188 "PYOCHELIN FE(III)" NON-POLYMER 35 21 . data_comp_188 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -188 O20 O O -0.500 0.000 0.000 0.000 -188 C19 C C 0.000 -0.814 0.642 0.700 -188 C17 C CH1 0.000 -1.029 0.492 2.187 -188 H17 H H 0.000 -0.848 1.460 2.676 -188 C16 C CH2 0.000 -0.083 -0.556 2.787 -188 H162 H H 0.000 0.269 -0.289 3.786 -188 H161 H H 0.000 0.775 -0.770 2.146 -188 S2 S S2 0.000 -1.160 -2.041 2.890 -188 O21 O O2 -0.500 -1.604 1.528 0.303 -188 FE3 FE FE 0.000 -3.269 0.983 0.821 -188 O1 O O2 0.000 -4.021 1.590 -0.683 -188 N2 N NT 0.000 -2.458 0.147 2.313 -188 C18 C CH3 0.000 -3.005 0.686 3.566 -188 H183 H H 0.000 -4.032 0.438 3.639 -188 H182 H H 0.000 -2.482 0.271 4.388 -188 H181 H H 0.000 -2.896 1.740 3.575 -188 C15 C CH1 0.000 -2.706 -1.315 2.222 -188 H15 H H 0.000 -3.587 -1.618 2.804 -188 C14 C CH1 0.000 -2.849 -1.674 0.747 -188 H14 H H 0.000 -1.888 -1.487 0.247 -188 C13 C CH2 0.000 -3.253 -3.134 0.500 -188 H132 H H 0.000 -3.509 -3.678 1.412 -188 H131 H H 0.000 -2.514 -3.704 -0.066 -188 S1 S S2 0.000 -4.764 -2.898 -0.522 -188 N1 N N 0.000 -3.825 -0.730 0.239 -188 C12 C C 0.000 -4.859 -1.148 -0.465 -188 C6 C CR6 0.000 -5.784 -0.134 -0.979 -188 C1 C CR6 0.000 -5.309 1.186 -1.043 -188 C5 C CR16 0.000 -7.065 -0.453 -1.405 -188 H5 H H 0.000 -7.403 -1.481 -1.378 -188 C4 C CR16 0.000 -7.909 0.538 -1.863 -188 H4 H H 0.000 -8.911 0.292 -2.193 -188 C3 C CR16 0.000 -7.465 1.847 -1.899 -188 H3 H H 0.000 -8.129 2.630 -2.245 -188 C2 C CR16 0.000 -6.185 2.166 -1.497 -188 H2 H H 0.000 -5.856 3.197 -1.537 +188 FE3 FE3 FE FE 2.00 -7.928 12.499 69.914 +188 S1 S1 S S2 0 -10.392 16.166 71.153 +188 S2 S2 S S2 0 -12.272 11.980 68.610 +188 O1 O1 O OC -1 -6.539 13.881 69.909 +188 N1 N1 N NRD5 1 -9.232 14.043 70.219 +188 N2 N2 N N30 1 -9.825 11.484 69.444 +188 C1 C1 C CR6 0 -6.493 14.876 70.682 +188 C2 C2 C CR16 0 -5.187 15.310 71.043 +188 C3 C3 C CR16 0 -5.017 16.402 71.868 +188 C4 C4 C CR16 0 -6.110 17.087 72.338 +188 C5 C5 C CR16 0 -7.392 16.689 71.990 +188 C6 C6 C CR6 0 -7.630 15.591 71.145 +188 C12 C12 C CR5 0 -8.989 15.155 70.782 +188 C13 C13 C CH2 0 -11.475 14.799 70.671 +188 C14 C14 C CH1 0 -10.634 13.887 69.783 +188 C15 C15 C CH1 0 -10.955 12.389 69.807 +188 C16 C16 C CH2 0 -11.115 11.586 67.290 +188 C17 C17 C CH1 0 -9.778 11.189 67.985 +188 C18 C18 C CH3 0 -9.665 10.292 70.290 +188 C19 C19 C C 0 -8.582 11.929 67.364 +188 O20 O20 O O 0 -8.120 11.468 66.295 +188 O21 O21 O OC -1 -8.148 12.937 67.966 +188 H2 H2 H H 0 -4.439 14.840 70.720 +188 H3 H3 H H 0 -4.147 16.676 72.108 +188 H4 H4 H H 0 -5.990 17.833 72.903 +188 H5 H5 H H 0 -8.121 17.176 72.328 +188 H131 H131 H H 0 -12.244 15.131 70.183 +188 H132 H132 H H 0 -11.790 14.327 71.459 +188 H14 H14 H H 0 -10.700 14.201 68.849 +188 H15 H15 H H 0 -11.309 12.160 70.714 +188 H161 H161 H H 0 -11.004 12.361 66.706 +188 H162 H162 H H 0 -11.457 10.839 66.761 +188 H17 H17 H H 0 -9.664 10.220 67.836 +188 H181 H181 H H 0 -9.579 10.560 71.218 +188 H182 H182 H H 0 -8.864 9.808 70.033 +188 H183 H183 H H 0 -10.436 9.711 70.195 loop_ _chem_comp_tree.comp_id @@ -62,99 +63,140 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -188 O20 n/a C19 START -188 C19 O20 O21 . -188 C17 C19 C16 . -188 H17 C17 . . -188 C16 C17 S2 . -188 H162 C16 . . -188 H161 C16 . . -188 S2 C16 . . -188 O21 C19 FE3 . -188 FE3 O21 N1 . -188 O1 FE3 . . -188 N2 FE3 C15 . -188 C18 N2 H181 . -188 H183 C18 . . -188 H182 C18 . . -188 H181 C18 . . -188 C15 N2 C14 . -188 H15 C15 . . -188 C14 C15 C13 . -188 H14 C14 . . -188 C13 C14 S1 . -188 H132 C13 . . -188 H131 C13 . . -188 S1 C13 . . -188 N1 FE3 C12 . -188 C12 N1 C6 . -188 C6 C12 C5 . -188 C1 C6 . . -188 C5 C6 C4 . -188 H5 C5 . . -188 C4 C5 C3 . -188 H4 C4 . . -188 C3 C4 C2 . -188 H3 C3 . . -188 C2 C3 H2 . -188 H2 C2 . END -188 S1 C12 . ADD -188 S2 C15 . ADD -188 O1 C1 . ADD -188 N1 C14 . ADD -188 N2 C17 . ADD -188 C1 C2 . ADD +188 O20 n/a C19 START +188 C19 O20 O21 . +188 C17 C19 C16 . +188 H17 C17 . . +188 C16 C17 S2 . +188 H162 C16 . . +188 H161 C16 . . +188 S2 C16 . . +188 O21 C19 FE3 . +188 FE3 O21 N1 . +188 O1 FE3 . . +188 N2 FE3 C15 . +188 C18 N2 H181 . +188 H183 C18 . . +188 H182 C18 . . +188 H181 C18 . . +188 C15 N2 C14 . +188 H15 C15 . . +188 C14 C15 C13 . +188 H14 C14 . . +188 C13 C14 S1 . +188 H132 C13 . . +188 H131 C13 . . +188 S1 C13 . . +188 N1 FE3 C12 . +188 C12 N1 C6 . +188 C6 C12 C5 . +188 C1 C6 . . +188 C5 C6 C4 . +188 H5 C5 . . +188 C4 C5 C3 . +188 H4 C4 . . +188 C3 C4 C2 . +188 H3 C3 . . +188 C2 C3 H2 . +188 H2 C2 . END +188 S1 C12 . ADD +188 S2 C15 . ADD +188 O1 C1 . ADD +188 N1 C14 . ADD +188 N2 C17 . ADD +188 C1 C2 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +188 S1 S[5](C[5]C[6a]N[5])(C[5]C[5]HH){1|C<4>,1|H<1>,2|C<3>} +188 S2 S[5](C[5]C[5]N[5]H)(C[5]C[5]HH){1|C<3>,1|N<2>,2|C<4>,2|H<1>} +188 O1 O(C[6a]C[6a]2) +188 N1 N[5](C[5]C[6a]S[5])(C[5]C[5]2H){1|N<3>,1|S<2>,2|C<3>,3|H<1>} +188 N2 N[5](C[5]C[5]S[5]H)(C[5]C[5]CH)(CH3){1|C<4>,1|N<2>,3|H<1>} +188 C1 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(O){1|C<3>,1|N<2>,1|S<2>,2|H<1>} +188 C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +188 C3 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<1>} +188 C4 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +188 C5 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|O<1>,1|S<2>} +188 C6 C[6a](C[5]N[5]S[5])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<3>,2|C<4>,2|H<1>} +188 C12 C[5](C[6a]C[6a]2)(N[5]C[5])(S[5]C[5]){1|C<4>,1|O<1>,2|C<3>,4|H<1>} +188 C13 C[5](C[5]C[5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|H<1>,1|N<3>,1|S<2>} +188 C14 C[5](C[5]N[5]S[5]H)(C[5]S[5]HH)(N[5]C[5])(H){1|C<3>,3|C<4>} +188 C15 C[5](C[5]C[5]N[5]H)(N[5]C[5]C)(S[5]C[5])(H){1|S<2>,2|C<3>,5|H<1>} +188 C16 C[5](C[5]N[5]CH)(S[5]C[5])(H)2{1|H<1>,2|C<4>} +188 C17 C[5](C[5]S[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,1|H<1>} +188 C18 C(N[5]C[5]2)(H)3 +188 C19 C(C[5]C[5]N[5]H)(O)2 +188 O20 O(CC[5]O) +188 O21 O(CC[5]O) +188 H2 H(C[6a]C[6a]2) +188 H3 H(C[6a]C[6a]2) +188 H4 H(C[6a]C[6a]2) +188 H5 H(C[6a]C[6a]2) +188 H131 H(C[5]C[5]S[5]H) +188 H132 H(C[5]C[5]S[5]H) +188 H14 H(C[5]C[5]2N[5]) +188 H15 H(C[5]C[5]N[5]S[5]) +188 H161 H(C[5]C[5]S[5]H) +188 H162 H(C[5]C[5]S[5]H) +188 H17 H(C[5]C[5]N[5]C) +188 H181 H(CN[5]HH) +188 H182 H(CN[5]HH) +188 H183 H(CN[5]HH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -188 S1 C12 single 1.665 0.020 1.665 0.020 -188 S1 C13 single 1.762 0.020 1.762 0.020 -188 S2 C15 single 1.765 0.020 1.765 0.020 -188 S2 C16 single 1.762 0.020 1.762 0.020 -188 O1 C1 single 1.370 0.020 1.370 0.020 -188 O1 FE3 single 1.870 0.020 1.870 0.020 -188 C12 N1 double 1.260 0.020 1.260 0.020 -188 N1 C14 single 1.455 0.020 1.455 0.020 -188 N1 FE3 single 1.855 0.020 1.855 0.020 -188 C15 N2 single 1.469 0.020 1.469 0.020 -188 N2 C17 single 1.469 0.020 1.469 0.020 -188 C18 N2 single 1.469 0.020 1.469 0.020 -188 N2 FE3 single 1.945 0.020 1.945 0.020 -188 C1 C2 double 1.390 0.020 1.390 0.020 -188 C1 C6 single 1.487 0.020 1.487 0.020 -188 C2 C3 single 1.390 0.020 1.390 0.020 -188 H2 C2 single 1.082 0.013 0.975 0.010 -188 C3 C4 double 1.390 0.020 1.390 0.020 -188 H3 C3 single 1.082 0.013 0.975 0.010 -188 C4 C5 single 1.390 0.020 1.390 0.020 -188 H4 C4 single 1.082 0.013 0.975 0.010 -188 C5 C6 double 1.390 0.020 1.390 0.020 -188 H5 C5 single 1.082 0.013 0.975 0.010 -188 C6 C12 single 1.500 0.020 1.500 0.020 -188 C13 C14 single 1.524 0.020 1.524 0.020 -188 H131 C13 single 1.089 0.010 0.989 0.005 -188 H132 C13 single 1.089 0.010 0.989 0.005 -188 C14 C15 single 1.524 0.020 1.524 0.020 -188 H14 C14 single 1.089 0.010 0.989 0.005 -188 H15 C15 single 1.089 0.010 0.989 0.005 -188 C16 C17 single 1.524 0.020 1.524 0.020 -188 H161 C16 single 1.089 0.010 0.989 0.005 -188 H162 C16 single 1.089 0.010 0.989 0.005 -188 C17 C19 single 1.500 0.020 1.500 0.020 -188 H17 C17 single 1.089 0.010 0.989 0.005 -188 H181 C18 single 1.089 0.010 0.989 0.005 -188 H182 C18 single 1.089 0.010 0.989 0.005 -188 H183 C18 single 1.089 0.010 0.989 0.005 -188 C19 O20 deloc 1.220 0.020 1.220 0.020 -188 O21 C19 deloc 1.454 0.020 1.454 0.020 -188 FE3 O21 single 1.870 0.020 1.870 0.020 +188 O1 FE3 SINGLE n 1.98 0.09 1.98 0.09 +188 N1 FE3 SINGLE n 2.17 0.06 2.17 0.06 +188 N2 FE3 SINGLE n 2.17 0.06 2.17 0.06 +188 O21 FE3 SINGLE n 2.03 0.08 2.03 0.08 +188 S1 C12 SINGLE n 1.767 0.0100 1.767 0.0100 +188 S1 C13 SINGLE n 1.812 0.0100 1.812 0.0100 +188 S2 C15 SINGLE n 1.830 0.0192 1.830 0.0192 +188 S2 C16 SINGLE n 1.800 0.0100 1.800 0.0100 +188 O1 C1 SINGLE n 1.255 0.0200 1.255 0.0200 +188 N1 C12 DOUBLE n 1.267 0.0112 1.267 0.0112 +188 N1 C14 SINGLE n 1.475 0.0100 1.475 0.0100 +188 N2 C15 SINGLE n 1.454 0.0200 1.454 0.0200 +188 N2 C17 SINGLE n 1.470 0.0121 1.470 0.0121 +188 N2 C18 SINGLE n 1.460 0.0100 1.460 0.0100 +188 C1 C2 DOUBLE y 1.424 0.0147 1.424 0.0147 +188 C1 C6 SINGLE y 1.403 0.0200 1.403 0.0200 +188 C2 C3 SINGLE y 1.382 0.0125 1.382 0.0125 +188 C3 C4 DOUBLE y 1.376 0.0151 1.376 0.0151 +188 C4 C5 SINGLE y 1.385 0.0102 1.385 0.0102 +188 C5 C6 DOUBLE y 1.399 0.0110 1.399 0.0110 +188 C6 C12 SINGLE n 1.464 0.0100 1.464 0.0100 +188 C13 C14 SINGLE n 1.520 0.0123 1.520 0.0123 +188 C14 C15 SINGLE n 1.518 0.0129 1.518 0.0129 +188 C16 C17 SINGLE n 1.546 0.0174 1.546 0.0174 +188 C17 C19 SINGLE n 1.536 0.0100 1.536 0.0100 +188 C19 O20 DOUBLE n 1.252 0.0117 1.252 0.0117 +188 C19 O21 SINGLE n 1.252 0.0117 1.252 0.0117 +188 C2 H2 SINGLE n 1.085 0.0150 0.941 0.0175 +188 C3 H3 SINGLE n 1.085 0.0150 0.944 0.0172 +188 C4 H4 SINGLE n 1.085 0.0150 0.943 0.0175 +188 C5 H5 SINGLE n 1.085 0.0150 0.942 0.0155 +188 C13 H131 SINGLE n 1.092 0.0100 0.970 0.0100 +188 C13 H132 SINGLE n 1.092 0.0100 0.970 0.0100 +188 C14 H14 SINGLE n 1.092 0.0100 0.988 0.0162 +188 C15 H15 SINGLE n 1.092 0.0100 0.997 0.0200 +188 C16 H161 SINGLE n 1.092 0.0100 0.977 0.0101 +188 C16 H162 SINGLE n 1.092 0.0100 0.977 0.0101 +188 C17 H17 SINGLE n 1.092 0.0100 0.986 0.0125 +188 C18 H181 SINGLE n 1.092 0.0100 0.968 0.0168 +188 C18 H182 SINGLE n 1.092 0.0100 0.968 0.0168 +188 C18 H183 SINGLE n 1.092 0.0100 0.968 0.0168 loop_ _chem_comp_angle.comp_id @@ -163,85 +205,85 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -188 O20 C19 C17 120.500 3.000 -188 O20 C19 O21 119.000 3.000 -188 C17 C19 O21 120.000 3.000 -188 C19 C17 H17 108.810 3.000 -188 C19 C17 C16 109.470 3.000 -188 C19 C17 N2 109.500 3.000 -188 H17 C17 C16 108.340 3.000 -188 H17 C17 N2 109.500 3.000 -188 C16 C17 N2 109.500 3.000 -188 C17 C16 H162 109.470 3.000 -188 C17 C16 H161 109.470 3.000 -188 C17 C16 S2 109.500 3.000 -188 H162 C16 H161 107.900 3.000 -188 H162 C16 S2 109.500 3.000 -188 H161 C16 S2 109.500 3.000 -188 C16 S2 C15 98.848 3.000 -188 C19 O21 FE3 120.000 3.000 -188 O21 FE3 O1 90.000 3.000 -188 O21 FE3 N2 90.000 3.000 -188 O21 FE3 N1 120.000 3.000 -188 O1 FE3 N2 180.000 3.000 -188 O1 FE3 N1 90.000 3.000 -188 N2 FE3 N1 90.000 3.000 -188 FE3 O1 C1 120.000 3.000 -188 FE3 N2 C18 109.500 3.000 -188 FE3 N2 C15 109.500 3.000 -188 FE3 N2 C17 109.500 3.000 -188 C18 N2 C15 109.470 3.000 -188 C18 N2 C17 109.470 3.000 -188 C15 N2 C17 109.500 3.000 -188 N2 C18 H183 109.470 3.000 -188 N2 C18 H182 109.470 3.000 -188 N2 C18 H181 109.470 3.000 -188 H183 C18 H182 109.470 3.000 -188 H183 C18 H181 109.470 3.000 -188 H182 C18 H181 109.470 3.000 -188 N2 C15 H15 109.500 3.000 -188 N2 C15 C14 109.500 3.000 -188 N2 C15 S2 109.500 3.000 -188 H15 C15 C14 108.340 3.000 -188 H15 C15 S2 109.500 3.000 -188 C14 C15 S2 109.500 3.000 -188 C15 C14 H14 108.340 3.000 -188 C15 C14 C13 111.000 3.000 -188 C15 C14 N1 105.000 3.000 -188 H14 C14 C13 108.340 3.000 -188 H14 C14 N1 109.470 3.000 -188 C13 C14 N1 105.000 3.000 -188 C14 C13 H132 109.470 3.000 -188 C14 C13 H131 109.470 3.000 -188 C14 C13 S1 109.500 3.000 -188 H132 C13 H131 107.900 3.000 -188 H132 C13 S1 109.500 3.000 -188 H131 C13 S1 109.500 3.000 -188 C13 S1 C12 98.897 3.000 -188 FE3 N1 C12 120.000 3.000 -188 FE3 N1 C14 120.000 3.000 -188 C12 N1 C14 121.000 3.000 -188 N1 C12 C6 120.000 3.000 -188 N1 C12 S1 120.000 3.000 -188 C6 C12 S1 120.000 3.000 -188 C12 C6 C1 120.000 3.000 -188 C12 C6 C5 120.000 3.000 -188 C1 C6 C5 120.000 3.000 -188 C6 C1 O1 120.000 3.000 -188 C6 C1 C2 120.000 3.000 -188 O1 C1 C2 120.000 3.000 -188 C6 C5 H5 120.000 3.000 -188 C6 C5 C4 120.000 3.000 -188 H5 C5 C4 120.000 3.000 -188 C5 C4 H4 120.000 3.000 -188 C5 C4 C3 120.000 3.000 -188 H4 C4 C3 120.000 3.000 -188 C4 C3 H3 120.000 3.000 -188 C4 C3 C2 120.000 3.000 -188 H3 C3 C2 120.000 3.000 -188 C3 C2 H2 120.000 3.000 -188 C3 C2 C1 120.000 3.000 -188 H2 C2 C1 120.000 3.000 +188 FE3 O1 C1 109.47 5.0 +188 FE3 N1 C12 125.5025 5.0 +188 FE3 N1 C14 125.5025 5.0 +188 FE3 N2 C15 109.47 5.0 +188 FE3 N2 C17 109.47 5.0 +188 FE3 N2 C18 109.47 5.0 +188 FE3 O21 C19 109.47 5.0 +188 C12 S1 C13 90.051 1.50 +188 C15 S2 C16 93.435 2.35 +188 C12 N1 C14 108.995 3.00 +188 C15 N2 C17 108.354 3.00 +188 C15 N2 C18 114.914 3.00 +188 C17 N2 C18 112.627 1.50 +188 O1 C1 C2 119.378 2.94 +188 O1 C1 C6 120.799 3.00 +188 C2 C1 C6 119.823 1.50 +188 C1 C2 C3 120.377 1.50 +188 C1 C2 H2 119.396 1.50 +188 C3 C2 H2 120.226 1.50 +188 C2 C3 C4 120.124 1.50 +188 C2 C3 H3 119.743 1.50 +188 C4 C3 H3 120.133 1.50 +188 C3 C4 C5 119.736 1.50 +188 C3 C4 H4 120.218 1.50 +188 C5 C4 H4 120.046 1.50 +188 C4 C5 C6 121.002 1.50 +188 C4 C5 H5 119.757 1.50 +188 C6 C5 H5 119.241 1.50 +188 C1 C6 C5 118.937 2.74 +188 C1 C6 C12 120.575 2.10 +188 C5 C6 C12 120.488 2.73 +188 S1 C12 N1 117.694 1.50 +188 S1 C12 C6 119.334 1.50 +188 N1 C12 C6 122.971 1.50 +188 S1 C13 C14 107.107 3.00 +188 S1 C13 H131 110.497 1.50 +188 S1 C13 H132 110.497 1.50 +188 C14 C13 H131 110.505 1.50 +188 C14 C13 H132 110.505 1.50 +188 H131 C13 H132 108.541 1.50 +188 N1 C14 C13 105.179 3.00 +188 N1 C14 C15 108.813 3.00 +188 N1 C14 H14 108.892 1.50 +188 C13 C14 C15 114.334 3.00 +188 C13 C14 H14 110.448 1.99 +188 C15 C14 H14 110.510 3.00 +188 S2 C15 N2 106.148 2.71 +188 S2 C15 C14 110.693 3.00 +188 S2 C15 H15 108.102 1.85 +188 N2 C15 C14 110.595 3.00 +188 N2 C15 H15 110.724 1.73 +188 C14 C15 H15 110.010 2.80 +188 S2 C16 C17 104.868 1.50 +188 S2 C16 H161 110.191 2.28 +188 S2 C16 H162 110.191 2.28 +188 C17 C16 H161 110.968 3.00 +188 C17 C16 H162 110.968 3.00 +188 H161 C16 H162 109.235 2.19 +188 N2 C17 C16 103.019 3.00 +188 N2 C17 C19 111.233 3.00 +188 N2 C17 H17 109.516 1.50 +188 C16 C17 C19 112.316 3.00 +188 C16 C17 H17 109.842 3.00 +188 C19 C17 H17 109.588 1.50 +188 N2 C18 H181 109.529 1.50 +188 N2 C18 H182 109.529 1.50 +188 N2 C18 H183 109.529 1.50 +188 H181 C18 H182 109.447 1.93 +188 H181 C18 H183 109.447 1.93 +188 H182 C18 H183 109.447 1.93 +188 C17 C19 O20 117.202 3.00 +188 C17 C19 O21 117.202 3.00 +188 O20 C19 O21 125.597 1.52 +188 O1 FE3 N1 90.79 6.73 +188 O1 FE3 N2 165.56 7.79 +188 O1 FE3 O21 90.02 8.79 +188 N1 FE3 N2 84.8 9.09 +188 N1 FE3 O21 89.97 8.35 +188 N2 FE3 O21 89.97 8.35 loop_ _chem_comp_tor.comp_id @@ -253,32 +295,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -188 var_1 O20 C19 C17 C16 0.000 20.000 3 -188 var_2 C19 C17 C16 S2 -90.000 20.000 3 -188 var_3 C17 C16 S2 C15 0.000 20.000 1 -188 var_4 C16 S2 C15 N2 -30.000 20.000 1 -188 var_5 O20 C19 O21 FE3 120.000 20.000 1 -188 var_6 C19 O21 FE3 N2 0.000 20.000 1 -188 var_7 C1 O1 FE3 N1 0.000 20.000 1 -188 var_8 FE3 O1 C1 C6 -30.000 20.000 1 -188 var_9 C17 N2 FE3 O21 0.000 20.000 1 -188 var_10 FE3 N2 C17 C19 -30.000 20.000 1 -188 var_11 FE3 N2 C18 H181 -55.059 20.000 1 -188 var_12 FE3 N2 C15 C14 30.000 20.000 1 -188 var_13 N2 C15 C14 C13 180.000 20.000 3 -188 var_14 C15 C14 C13 S1 120.000 20.000 3 -188 var_15 C14 C13 S1 C12 0.000 20.000 1 -188 var_16 C13 S1 C12 N1 0.000 20.000 1 -188 var_17 C12 N1 FE3 O1 0.000 20.000 1 -188 var_18 FE3 N1 C14 C15 60.000 20.000 3 -188 CONST_1 FE3 N1 C12 C6 0.000 0.000 0 -188 var_19 N1 C12 C6 C5 -150.000 20.000 1 -188 CONST_2 C12 C6 C1 O1 0.000 0.000 0 -188 CONST_3 C6 C1 C2 C3 0.000 0.000 0 -188 CONST_4 C12 C6 C5 C4 180.000 0.000 0 -188 CONST_5 C6 C5 C4 C3 0.000 0.000 0 -188 CONST_6 C5 C4 C3 C2 0.000 0.000 0 -188 CONST_7 C4 C3 C2 C1 0.000 0.000 0 +188 sp2_sp2_1 N1 C12 S1 C13 0.000 5.0 1 +188 sp2_sp3_1 C14 C13 S1 C12 60.000 20.0 3 +188 sp2_sp2_2 S1 C12 C6 C1 180.000 5.0 2 +188 sp3_sp3_1 S1 C13 C14 N1 -60.000 10.0 3 +188 sp3_sp3_2 N1 C14 C15 S2 180.000 10.0 3 +188 sp3_sp3_3 S2 C16 C17 C19 60.000 10.0 3 +188 sp2_sp3_2 O20 C19 C17 N2 0.000 20.0 6 +188 sp3_sp3_4 N2 C15 S2 C16 60.000 10.0 3 +188 sp3_sp3_5 C17 C16 S2 C15 180.000 10.0 3 +188 sp2_sp2_3 S1 C12 N1 C14 0.000 5.0 1 +188 sp2_sp3_3 C12 N1 C14 C13 0.000 20.0 6 +188 sp3_sp3_6 S2 C15 N2 C18 60.000 10.0 3 +188 sp3_sp3_7 C19 C17 N2 C18 60.000 10.0 3 +188 sp3_sp3_8 H181 C18 N2 C15 -60.000 10.0 3 +188 const_0 O1 C1 C6 C5 180.000 0.0 1 +188 const_1 O1 C1 C2 C3 180.000 0.0 1 +188 const_2 C1 C2 C3 C4 0.000 0.0 1 +188 const_3 C2 C3 C4 C5 0.000 0.0 1 +188 const_4 C3 C4 C5 C6 0.000 0.0 1 +188 const_5 C4 C5 C6 C1 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -288,43 +324,70 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -188 chir_01 N2 C15 C17 C18 positiv . . . . . -188 chir_02 C14 N1 C13 C15 positiv . . . . . -188 chir_03 C15 S2 N2 C14 negativ . . . . . -188 chir_04 C17 N2 C16 C19 negativ . . . . . -188 chir_05 FE3 O1 N2 O21 cross3 N1 . . . . +188 chir_1 N2 C15 C17 C18 both +188 chir_2 C14 N1 C15 C13 negative +188 chir_3 C15 S2 N2 C14 negative +188 chir_4 C17 N2 C16 C19 negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -188 plan-1 N1 0.020 +188 plan-4 FE3 0.060 +188 plan-4 N1 0.060 +188 plan-4 C12 0.060 +188 plan-4 C14 0.060 +188 plan-1 C1 0.020 188 plan-1 C12 0.020 -188 plan-1 C14 0.020 -188 plan-1 FE3 0.020 -188 plan-2 C1 0.020 -188 plan-2 O1 0.020 -188 plan-2 C2 0.020 -188 plan-2 C6 0.020 -188 plan-2 C3 0.020 -188 plan-2 C4 0.020 -188 plan-2 C5 0.020 -188 plan-2 H2 0.020 -188 plan-2 H3 0.020 -188 plan-2 H4 0.020 -188 plan-2 H5 0.020 +188 plan-1 C2 0.020 +188 plan-1 C3 0.020 +188 plan-1 C4 0.020 +188 plan-1 C5 0.020 +188 plan-1 C6 0.020 +188 plan-1 H2 0.020 +188 plan-1 H3 0.020 +188 plan-1 H4 0.020 +188 plan-1 H5 0.020 +188 plan-1 O1 0.020 188 plan-2 C12 0.020 -188 plan-3 C12 0.020 -188 plan-3 S1 0.020 -188 plan-3 N1 0.020 -188 plan-3 C6 0.020 -188 plan-4 C19 0.020 -188 plan-4 C17 0.020 -188 plan-4 O20 0.020 -188 plan-4 O21 0.020 +188 plan-2 C6 0.020 +188 plan-2 N1 0.020 +188 plan-2 S1 0.020 +188 plan-3 C17 0.020 +188 plan-3 C19 0.020 +188 plan-3 O20 0.020 +188 plan-3 O21 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +188 ring-1 S1 NO +188 ring-1 N1 NO +188 ring-1 C12 NO +188 ring-1 C13 NO +188 ring-1 C14 NO +188 ring-2 C1 YES +188 ring-2 C2 YES +188 ring-2 C3 YES +188 ring-2 C4 YES +188 ring-2 C5 YES +188 ring-2 C6 YES +188 ring-3 S2 NO +188 ring-3 N2 NO +188 ring-3 C15 NO +188 ring-3 C16 NO +188 ring-3 C17 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +188 acedrg 311 'dictionary generator' +188 'acedrg_database' 12 'data source' +188 rdkit 2019.09.1 'Chemoinformatics tool' +188 servalcat 0.4.93 'optimization tool' +188 metalCoord 0.1.63 'metal coordination analysis' diff --git a/1/1CL.cif b/1/1CL.cif index bf1967066..4088b3f32 100644 --- a/1/1CL.cif +++ b/1/1CL.cif @@ -7,30 +7,34 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1CL 1CL 'FE(8)-S(7) CLUSTER, OXIDIZED ' NON-POLYMER 21 15 . +1CL 1CL "FE(8)-S(7) CLUSTER, OXIDIZED" NON-POLYMER 7 0 . data_comp_1CL loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -1CL S4A S ST 0.000 -1CL FE2 FE FE 0.000 -1CL FE3 FE FE 0.000 -1CL S2A S ST 0.000 -1CL FE4 FE FE 0.000 -1CL S3A S ST 0.000 -1CL FE1 FE FE 0.000 -1CL S4B S ST 0.000 -1CL FE5 FE FE 0.000 -1CL FE7 FE FE 0.000 -1CL S2B S ST 0.000 -1CL FE8 FE FE 0.000 -1CL S1 S ST 0.000 -1CL S3B S ST 0.000 -1CL FE6 FE FE 0.000 +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +1CL S1 S1 S S -2.00 20.991 11.153 58.563 +1CL FE1 FE1 FE FE 0.00 19.545 10.098 59.958 +1CL FE2 FE2 FE FE 0.00 21.306 8.908 58.691 +1CL FE3 FE3 FE FE 0.00 19.042 7.919 58.890 +1CL FE4 FE4 FE FE 0.00 19.393 9.929 57.491 +1CL FE5 FE5 FE FE 0.00 21.071 11.759 54.595 +1CL FE6 FE6 FE FE 0.00 22.771 14.381 57.132 +1CL FE7 FE7 FE FE 0.00 23.646 12.421 55.623 +1CL FE8 FE8 FE FE 0.00 23.030 10.839 57.591 +1CL S2A S2A S S -2.00 20.462 8.133 60.662 +1CL S2B S2B S S -2.00 22.007 13.860 54.999 +1CL S3A S3A S S -2.00 17.597 9.669 58.854 +1CL S3B S3B S S -2.00 24.267 12.731 57.797 +1CL S4A S4A S S -2.00 20.243 7.884 56.953 +1CL S4B S4B S S -2.00 22.752 10.341 55.383 loop_ _chem_comp_bond.comp_id @@ -41,36 +45,39 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1CL S1 FE1 metal 2.389 0.020 2.389 0.020 -1CL S1 FE2 metal 2.480 0.020 2.480 0.020 -1CL S1 FE4 metal 2.366 0.020 2.366 0.020 -1CL S1 FE8 metal 2.346 0.020 2.346 0.020 -1CL FE1 FE2 metal 2.518 0.020 2.518 0.020 -1CL FE1 FE3 metal 2.800 0.020 2.800 0.020 -1CL FE1 FE4 metal 2.630 0.020 2.630 0.020 -1CL FE1 S2A metal 2.308 0.020 2.308 0.020 -1CL FE1 S3A metal 2.311 0.020 2.311 0.020 -1CL FE2 FE3 metal 2.750 0.020 2.750 0.020 -1CL FE2 FE4 metal 2.567 0.020 2.567 0.020 -1CL FE2 S2A metal 2.296 0.020 2.296 0.020 -1CL FE2 S4A metal 2.277 0.020 2.277 0.020 -1CL FE3 FE4 metal 2.710 0.020 2.710 0.020 -1CL FE3 S3A metal 2.313 0.020 2.313 0.020 -1CL FE3 S4A metal 2.265 0.020 2.265 0.020 -1CL S3A FE4 metal 2.296 0.020 2.296 0.020 -1CL FE4 S4A metal 2.287 0.020 2.287 0.020 -1CL FE5 FE7 metal 2.820 0.020 2.820 0.020 -1CL FE5 S2B metal 2.273 0.020 2.273 0.020 -1CL FE5 S4B metal 2.310 0.020 2.310 0.020 -1CL FE6 FE7 metal 2.800 0.020 2.800 0.020 -1CL FE6 S2B metal 2.330 0.020 2.330 0.020 -1CL FE6 S3B metal 2.330 0.020 2.330 0.020 -1CL FE7 FE8 metal 2.750 0.020 2.750 0.020 -1CL S2B FE7 metal 2.309 0.020 2.309 0.020 -1CL FE7 S3B metal 2.320 0.020 2.320 0.020 -1CL FE7 S4B metal 2.289 0.020 2.289 0.020 -1CL S3B FE8 metal 2.283 0.020 2.283 0.020 -1CL FE8 S4B metal 2.324 0.020 2.324 0.020 +1CL S1 FE1 SING 2.27 0.04 2.27 0.04 +1CL S1 FE2 SING 2.27 0.04 2.27 0.04 +1CL S1 FE4 SING 2.28 0.04 2.28 0.04 +1CL S1 FE8 SING 2.28 0.04 2.28 0.04 +1CL FE1 S2A SING 2.28 0.04 2.28 0.04 +1CL FE1 S3A SING 2.28 0.04 2.28 0.04 +1CL FE2 S2A SING 2.28 0.04 2.28 0.04 +1CL FE2 S4A SING 2.28 0.04 2.28 0.04 +1CL FE3 S2A SING 2.28 0.04 2.28 0.04 +1CL FE3 S3A SING 2.27 0.04 2.27 0.04 +1CL FE3 S4A SING 2.28 0.04 2.28 0.04 +1CL FE4 S3A SING 2.27 0.04 2.27 0.04 +1CL FE4 S4A SING 2.28 0.04 2.28 0.04 +1CL FE5 S2B SING 2.33 0.05 2.33 0.05 +1CL FE5 S4B SING 2.33 0.05 2.33 0.05 +1CL FE6 S2B SING 2.33 0.06 2.33 0.06 +1CL FE6 S3B SING 2.33 0.06 2.33 0.06 +1CL FE7 S2B SING 2.27 0.04 2.27 0.04 +1CL FE7 S3B SING 2.28 0.04 2.28 0.04 +1CL FE7 S4B SING 2.28 0.04 2.28 0.04 +1CL FE8 S3B SING 2.27 0.04 2.27 0.04 +1CL FE8 S4B SING 2.28 0.04 2.28 0.04 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1CL acedrg 311 'dictionary generator' +1CL 'acedrg_database' 12 'data source' +1CL rdkit 2019.09.1 'Chemoinformatics tool' +1CL metalCoord 0.1.63 'metal coordination analysis' +1CL servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -79,164 +86,23 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1CL FE2 S4A FE3 74.390 3.000 -1CL FE2 S4A FE4 68.460 3.000 -1CL FE3 S4A FE4 73.280 3.000 -1CL S4A FE2 S1 108.320 3.000 -1CL S4A FE2 FE1 105.430 3.000 -1CL S4A FE2 FE3 52.610 3.000 -1CL S4A FE2 FE4 55.940 3.000 -1CL S4A FE2 S2A 102.140 3.000 -1CL S1 FE2 FE1 57.060 3.000 -1CL S1 FE2 FE3 106.890 3.000 -1CL FE1 FE2 FE3 63.990 3.000 -1CL S1 FE2 FE4 55.840 3.000 -1CL FE1 FE2 FE4 62.180 3.000 -1CL FE3 FE2 FE4 61.210 3.000 -1CL S1 FE2 S2A 112.270 3.000 -1CL FE1 FE2 S2A 56.950 3.000 -1CL FE3 FE2 S2A 52.140 3.000 -1CL FE4 FE2 S2A 103.590 3.000 -1CL S4A FE3 S2A 102.680 3.000 -1CL S4A FE3 FE1 97.440 3.000 -1CL S4A FE3 FE2 52.980 3.000 -1CL S4A FE3 FE4 53.730 3.000 -1CL S4A FE3 S3A 105.530 3.000 -1CL FE1 FE3 FE2 54.030 3.000 -1CL FE1 FE3 FE4 56.970 3.000 -1CL FE2 FE3 FE4 56.030 3.000 -1CL FE1 FE3 S3A 52.560 3.000 -1CL FE2 FE3 S3A 96.240 3.000 -1CL FE4 FE3 S3A 53.600 3.000 -1CL S2A FE3 FE1 52.830 3.000 -1CL S2A FE3 FE2 52.320 3.000 -1CL S2A FE3 FE4 99.370 3.000 -1CL S2A FE3 S3A 102.300 3.000 -1CL FE3 S2A FE1 74.890 3.000 -1CL FE3 S2A FE2 73.540 3.000 -1CL FE1 S2A FE2 66.330 3.000 -1CL S4A FE4 S3A 105.380 3.000 -1CL S4A FE4 S1 112.160 3.000 -1CL S4A FE4 FE1 101.830 3.000 -1CL S4A FE4 FE2 55.660 3.000 -1CL S4A FE4 FE3 53.020 3.000 -1CL S1 FE4 FE1 56.830 3.000 -1CL S1 FE4 FE2 60.390 3.000 -1CL FE1 FE4 FE2 58.000 3.000 -1CL S1 FE4 FE3 112.050 3.000 -1CL FE1 FE4 FE3 63.080 3.000 -1CL FE2 FE4 FE3 62.540 3.000 -1CL S3A FE4 S1 106.950 3.000 -1CL S3A FE4 FE1 55.510 3.000 -1CL S3A FE4 FE2 101.990 3.000 -1CL S3A FE4 FE3 54.180 3.000 -1CL FE4 S3A FE1 69.510 3.000 -1CL FE4 S3A FE3 72.230 3.000 -1CL FE1 S3A FE3 74.410 3.000 -1CL S3A FE1 S1 105.700 3.000 -1CL S3A FE1 FE2 102.960 3.000 -1CL S3A FE1 FE3 53.830 3.000 -1CL S3A FE1 FE4 54.980 3.000 -1CL S3A FE1 S2A 101.880 3.000 -1CL S1 FE1 FE2 60.738 3.000 -1CL S1 FE1 FE3 108.530 3.000 -1CL FE2 FE1 FE3 62.070 3.000 -1CL S1 FE1 FE4 56.050 3.000 -1CL FE2 FE1 FE4 59.820 3.000 -1CL FE3 FE1 FE4 60.030 3.000 -1CL S1 FE1 S2A 115.390 3.000 -1CL FE2 FE1 S2A 56.620 3.000 -1CL FE3 FE1 S2A 52.270 3.000 -1CL FE4 FE1 S2A 101.470 3.000 -1CL FE5 S4B FE7 75.960 3.000 -1CL FE5 S4B FE8 95.310 3.000 -1CL FE7 S4B FE8 73.280 3.000 -1CL S4B FE5 FE7 51.680 3.000 -1CL S4B FE5 S2B 103.290 3.000 -1CL FE7 FE5 S2B 52.440 3.000 -1CL S4B FE7 S2B 102.840 3.000 -1CL S4B FE7 FE5 52.360 3.000 -1CL S4B FE7 FE6 118.790 3.000 -1CL S4B FE7 FE8 53.940 3.000 -1CL S4B FE7 S3B 103.220 3.000 -1CL FE5 FE7 FE6 89.820 3.000 -1CL FE5 FE7 FE8 75.670 3.000 -1CL FE6 FE7 FE8 72.900 3.000 -1CL FE5 FE7 S3B 121.450 3.000 -1CL FE6 FE7 S3B 53.220 3.000 -1CL FE8 FE7 S3B 52.660 3.000 -1CL S2B FE7 FE5 51.290 3.000 -1CL S2B FE7 FE6 53.280 3.000 -1CL S2B FE7 FE8 97.800 3.000 -1CL S2B FE7 S3B 105.900 3.000 -1CL FE7 S2B FE5 76.270 3.000 -1CL FE7 S2B FE6 74.090 3.000 -1CL FE5 S2B FE6 119.250 3.000 -1CL S4B FE8 S1 113.250 3.000 -1CL S4B FE8 S3B 103.270 3.000 -1CL S4B FE8 FE7 52.770 3.000 -1CL S1 FE8 S3B 122.530 3.000 -1CL S1 FE8 FE7 122.960 3.000 -1CL S3B FE8 FE7 53.880 3.000 -1CL FE8 S1 FE1 134.560 3.000 -1CL FE8 S1 FE2 75.140 3.000 -1CL FE8 S1 FE4 108.400 3.000 -1CL FE1 S1 FE2 62.200 3.000 -1CL FE1 S1 FE4 67.040 3.000 -1CL FE2 S1 FE4 63.870 3.000 -1CL FE8 S3B FE6 91.200 3.000 -1CL FE8 S3B FE7 73.460 3.000 -1CL FE6 S3B FE7 73.900 3.000 -1CL S3B FE6 FE7 52.900 3.000 -1CL S3B FE6 S2B 104.920 3.000 -1CL FE7 FE6 S2B 52.600 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -1CL var_1 FE4 S4A FE2 S1 -20.331 20.000 3 -1CL var_2 S4A FE2 S2A FE3 -20.340 20.000 3 -1CL var_3 FE4 S4A FE3 S2A -92.279 20.000 3 -1CL var_4 S4A FE3 S3A FE4 -14.557 20.000 3 -1CL var_5 S4A FE3 S2A FE1 89.771 20.000 3 -1CL var_6 FE3 S4A FE4 S3A -14.631 20.000 3 -1CL var_7 S4A FE4 S3A FE1 93.948 20.000 3 -1CL var_8 FE4 S3A FE1 S1 25.138 20.000 3 -1CL var_9 S3A FE1 FE2 S4A -1.161 20.000 3 -1CL var_10 S3A FE1 FE3 S4A 103.883 20.000 3 -1CL var_11 S3A FE1 FE4 S4A -100.659 20.000 3 -1CL var_12 S3A FE1 S2A FE3 19.485 20.000 3 -1CL var_15 S4B FE5 S2B FE7 9.775 20.000 3 -1CL var_17 S4B FE7 S3B FE8 -19.997 20.000 3 -1CL var_18 S4B FE7 S2B FE5 -9.849 20.000 3 -1CL var_20 S4B FE8 S1 FE1 102.241 20.000 3 -1CL var_21 FE8 S1 FE1 S3A -118.460 20.000 3 -1CL var_22 FE8 S1 FE2 S4A -99.235 20.000 3 -1CL var_23 FE8 S1 FE4 S4A 41.541 20.000 3 -1CL var_24 S4B FE8 S3B FE6 92.479 20.000 3 -1CL var_25 FE8 S3B FE6 FE7 -72.392 20.000 3 -1CL var_26 S3B FE6 FE7 S4B 85.132 20.000 3 -1CL var_27 S3B FE6 S2B FE7 -8.433 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -1CL chir_01 S1 FE1 FE2 FE4 negativ -1CL chir_02 S2A FE1 FE2 FE3 positiv -1CL chir_03 S2B FE5 FE6 FE7 negativ -1CL chir_04 S3A FE1 FE3 FE4 positiv -1CL chir_05 S3B FE6 FE7 FE8 positiv -1CL chir_06 S4A FE2 FE3 FE4 negativ -1CL chir_07 S4B FE5 FE7 FE8 negativ +1CL S2A FE1 S1 109.5 7.61 +1CL S2A FE1 S3A 109.5 7.61 +1CL S1 FE1 S3A 109.5 7.61 +1CL S2A FE2 S1 109.5 7.61 +1CL S2A FE2 S4A 109.5 7.61 +1CL S1 FE2 S4A 109.5 7.61 +1CL S2A FE3 S3A 109.5 7.61 +1CL S2A FE3 S4A 109.5 7.61 +1CL S3A FE3 S4A 109.5 7.61 +1CL S1 FE4 S3A 109.5 7.61 +1CL S1 FE4 S4A 109.5 7.61 +1CL S3A FE4 S4A 109.5 7.61 +1CL S2B FE5 S4B 100.22 4.15 +1CL S3B FE6 S2B 109.47 5.0 +1CL S3B FE7 S2B 109.5 7.61 +1CL S3B FE7 S4B 109.5 7.61 +1CL S2B FE7 S4B 109.5 7.61 +1CL S1 FE8 S3B 109.5 7.61 +1CL S1 FE8 S4B 109.5 7.61 +1CL S3B FE8 S4B 109.5 7.61 diff --git a/1/1FH.cif b/1/1FH.cif index 5d6dc2872..494977255 100644 --- a/1/1FH.cif +++ b/1/1FH.cif @@ -7,103 +7,104 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1FH 1FH '12-PHENYLHEME ' NON-POLYMER 85 49 . +1FH 1FH 12-PHENYLHEME NON-POLYMER 84 48 . data_comp_1FH loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1FH O2D O OC -0.500 0.000 0.000 0.000 -1FH CGD C C 0.000 0.005 0.540 -1.129 -1FH O1D O OC -0.500 1.056 0.753 -1.773 -1FH CBD C CH2 0.000 -1.342 0.956 -1.750 -1FH HBD1 H H 0.000 -1.173 1.229 -2.794 -1FH HBD2 H H 0.000 -1.722 1.823 -1.206 -1FH CAD C CH2 0.000 -2.362 -0.182 -1.678 -1FH HAD1 H H 0.000 -2.386 -0.396 -0.607 -1FH HAD2 H H 0.000 -1.839 -0.988 -2.197 -1FH C3D C CR5 0.000 -3.804 -0.075 -2.215 -1FH C4D C CR5 0.000 -4.969 0.415 -1.481 -1FH CHA C C1 0.000 -4.881 0.836 -0.188 -1FH HHA H H 0.000 -3.912 0.804 0.282 -1FH C2D C CR5 0.000 -4.270 -0.418 -3.450 -1FH CMD C CH3 0.000 -3.396 -0.991 -4.561 -1FH HMD3 H H 0.000 -2.380 -0.987 -4.255 -1FH HMD2 H H 0.000 -3.693 -1.986 -4.774 -1FH HMD1 H H 0.000 -3.499 -0.401 -5.437 -1FH C1D C CR5 0.000 -5.710 -0.133 -3.465 -1FH ND N NR5 0.000 -6.140 0.388 -2.243 -1FH CHD C C1 0.000 -6.555 -0.337 -4.510 -1FH HHD H H 0.000 -6.133 -0.743 -5.414 -1FH C4C C C 0.000 -7.936 -0.064 -4.510 -1FH NC N N 0.000 -8.696 0.468 -3.453 -1FH FE FE FE 2.000 -8.019 0.958 -1.700 -1FH C3C C CH1 0.000 -8.776 -0.311 -5.662 -1FH H3C H H 0.000 -8.569 0.703 -6.032 -1FH CAC C C1 0.000 -8.351 -0.848 -6.891 -1FH HAC H H 0.000 -8.058 -0.227 -7.721 -1FH CBC C C2 0.000 -8.335 -2.299 -6.963 -1FH HBC2 H H 0.000 -8.635 -2.938 -6.112 -1FH HBC1 H H 0.000 -8.021 -2.845 -7.871 -1FH C2C C CH1 0.000 -10.066 0.050 -5.391 -1FH H2C H H 0.000 -9.860 1.066 -5.756 -1FH CMC C CH3 0.000 -11.206 -0.104 -6.456 -1FH HMC3 H H 0.000 -10.796 -0.418 -7.384 -1FH HMC2 H H 0.000 -11.914 -0.826 -6.129 -1FH HMC1 H H 0.000 -11.701 0.826 -6.595 -1FH C1C C C 0.000 -10.049 0.557 -3.963 -1FH CHC C C 0.000 -11.209 1.063 -3.184 -1FH CG C CR6 0.000 -12.032 2.107 -3.942 -1FH CD2 C CR16 0.000 -13.303 1.688 -4.489 -1FH HD2 H H 0.000 -13.637 0.666 -4.356 -1FH CE2 C CR16 0.000 -14.102 2.596 -5.190 -1FH HE2 H H 0.000 -15.051 2.267 -5.596 -1FH CZ C CR16 0.000 -13.695 3.939 -5.378 -1FH HZ H H 0.000 -14.328 4.629 -5.922 -1FH CE1 C CR16 0.000 -12.457 4.375 -4.852 -1FH HE1 H H 0.000 -12.139 5.401 -4.993 -1FH CD1 C CR16 0.000 -11.625 3.459 -4.135 -1FH HD1 H H 0.000 -10.677 3.796 -3.734 -1FH C4B C CR5 0.000 -11.087 1.517 -1.792 -1FH NB N NR5 0.000 -9.860 1.528 -1.066 -1FH C3B C CR5 0.000 -12.188 2.048 -0.832 -1FH CAB C C1 0.000 -13.576 2.240 -1.015 -1FH HAB H H 0.000 -14.224 1.389 -0.898 -1FH CBB C C2 0.000 -14.180 3.515 -1.351 -1FH HBB2 H H 0.000 -13.583 4.434 -1.488 -1FH HBB1 H H 0.000 -15.269 3.635 -1.488 -1FH C2B C CR5 0.000 -11.575 2.341 0.369 -1FH CMB C CH3 0.000 -12.270 2.903 1.661 -1FH HMB3 H H 0.000 -13.290 3.131 1.460 -1FH HMB2 H H 0.000 -12.229 2.184 2.444 -1FH HMB1 H H 0.000 -11.781 3.790 1.986 -1FH C1B C CR5 0.000 -10.181 2.021 0.214 -1FH CHB C C1 0.000 -9.315 2.197 1.239 -1FH HHB H H 0.000 -9.709 2.588 2.161 -1FH C4A C CR5 0.000 -7.969 1.916 1.193 -1FH NA N NR5 0.000 -7.286 1.412 0.095 -1FH C3A C CR5 0.000 -7.079 2.133 2.379 -1FH CMA C CH3 0.000 -7.441 2.674 3.793 -1FH HMA3 H H 0.000 -6.593 2.620 4.432 -1FH HMA2 H H 0.000 -7.756 3.687 3.727 -1FH HMA1 H H 0.000 -8.227 2.097 4.215 -1FH C2A C CR5 0.000 -5.825 1.764 2.029 -1FH C1A C CR5 0.000 -5.964 1.309 0.582 -1FH CAA C CH2 0.000 -4.570 1.815 2.958 -1FH HAA1 H H 0.000 -4.175 0.797 2.978 -1FH HAA2 H H 0.000 -4.945 2.078 3.949 -1FH CBA C CH2 0.000 -3.448 2.795 2.553 -1FH HBA1 H H 0.000 -3.432 3.600 3.290 -1FH HBA2 H H 0.000 -3.705 3.205 1.574 -1FH CGA C C 0.000 -2.059 2.129 2.485 -1FH O1A O OC -0.500 -1.726 1.323 3.383 -1FH O2A O OC -0.500 -1.307 2.421 1.529 +1FH FE FE FE FE 2.00 8.569 8.323 4.708 +1FH NA NA N NRD5 1 7.937 8.833 6.617 +1FH NB NB N NRD5 -1 6.656 7.607 4.158 +1FH NC NC N NRD5 1 9.268 7.447 3.002 +1FH ND ND N NRD5 -1 10.529 8.764 5.346 +1FH C1A C1A C CR5 0 8.640 9.485 7.584 +1FH CHA CHA C C1 0 10.007 9.744 7.499 +1FH C4D C4D C CR5 0 10.906 9.369 6.505 +1FH C1B C1B C CR5 0 5.598 7.650 5.012 +1FH CHB CHB C C1 0 5.646 8.144 6.325 +1FH C4A C4A C CR5 0 6.661 8.748 7.065 +1FH C1C C1C C CR5 0 8.537 6.851 2.008 +1FH CHC CHC C C 0 7.136 6.903 1.858 +1FH C4B C4B C CR5 0 6.194 7.106 2.943 +1FH C1D C1D C CR5 0 11.671 8.552 4.642 +1FH CHD CHD C C1 0 11.659 7.931 3.350 +1FH C4C C4C C CR5 0 10.597 7.404 2.619 +1FH C2A C2A C CR5 0 7.797 9.819 8.625 +1FH CAA CAA C CH2 0 8.188 10.557 9.882 +1FH C3A C3A C CR5 0 6.554 9.361 8.295 +1FH CMA CMA C CH3 0 5.306 9.517 9.129 +1FH CBA CBA C CH2 0 8.188 12.081 9.772 +1FH CGA CGA C C 0 9.396 12.779 10.393 +1FH O1A O1A O O 0 9.359 13.039 11.614 +1FH O2A O2A O OC -1 10.361 13.053 9.649 +1FH C2B C2B C CR5 0 4.464 7.153 4.389 +1FH CMB CMB C CH3 0 3.090 7.033 4.998 +1FH C3B C3B C CR5 0 4.857 6.734 3.095 +1FH CAB CAB C C1 0 3.911 6.195 2.087 +1FH CBB CBB C C2 0 2.887 5.369 2.156 +1FH C2C C2C C CH1 0 9.442 5.924 1.195 +1FH CMC CMC C CH3 0 9.353 4.495 1.723 +1FH C3C C3C C CH1 0 10.748 6.764 1.233 +1FH CAC CAC C C1 0 12.004 5.982 0.916 +1FH CBC CBC C C2 0 12.762 5.238 1.681 +1FH C2D C2D C CR5 0 12.755 8.999 5.359 +1FH CMD CMD C CH3 0 14.203 8.940 4.944 +1FH C3D C3D C CR5 0 12.280 9.504 6.534 +1FH CAD CAD C CH2 0 13.092 10.112 7.649 +1FH CBD CBD C CH2 0 13.217 11.631 7.576 +1FH CGD CGD C C 0 13.972 12.262 8.743 +1FH O1D O1D O OC -1 15.170 12.568 8.570 +1FH O2D O2D O O 0 13.352 12.439 9.814 +1FH CG CG C CR6 0 6.710 7.139 0.435 +1FH CD1 CD1 C CR16 0 7.168 8.256 -0.264 +1FH CD2 CD2 C CR16 0 6.111 6.126 -0.312 +1FH CE1 CE1 C CR16 0 6.834 8.450 -1.594 +1FH CE2 CE2 C CR16 0 5.786 6.319 -1.645 +1FH CZ CZ C CR16 0 6.156 7.475 -2.287 +1FH HHA HHA H H 0 10.370 10.270 8.196 +1FH HHB HHB H H 0 4.857 8.002 6.824 +1FH HHD HHD H H 0 12.502 7.906 2.929 +1FH HAA1 HAA1 H H 0 9.084 10.263 10.159 +1FH HAA2 HAA2 H H 0 7.593 10.300 10.618 +1FH HMA1 HMA1 H H 0 5.521 9.443 10.071 +1FH HMA2 HMA2 H H 0 4.666 8.823 8.907 +1FH HMA3 HMA3 H H 0 4.908 10.386 8.958 +1FH HBA1 HBA1 H H 0 7.375 12.427 10.207 +1FH HBA2 HBA2 H H 0 8.141 12.333 8.821 +1FH HMB1 HMB1 H H 0 2.412 7.156 4.317 +1FH HMB2 HMB2 H H 0 2.961 7.713 5.677 +1FH HMB3 HMB3 H H 0 2.988 6.155 5.400 +1FH HAB HAB H H 0 3.995 6.573 1.227 +1FH HBB1 HBB1 H H 0 2.377 5.189 1.383 +1FH HBB2 HBB2 H H 0 2.685 4.929 2.964 +1FH H2C H2C H H 0 9.123 5.897 0.253 +1FH HMC1 HMC1 H H 0 9.882 3.900 1.159 +1FH HMC2 HMC2 H H 0 8.424 4.199 1.716 +1FH HMC3 HMC3 H H 0 9.694 4.458 2.635 +1FH H3C H3C H H 0 10.647 7.474 0.550 +1FH HAC HAC H H 0 12.288 6.042 0.013 +1FH HBC1 HBC1 H H 0 13.530 4.809 1.318 +1FH HBC2 HBC2 H H 0 12.549 5.123 2.602 +1FH HMD1 HMD1 H H 0 14.682 9.709 5.292 +1FH HMD2 HMD2 H H 0 14.273 8.945 3.977 +1FH HMD3 HMD3 H H 0 14.607 8.128 5.291 +1FH HAD1 HAD1 H H 0 13.994 9.723 7.655 +1FH HAD2 HAD2 H H 0 12.687 9.874 8.512 +1FH HBD1 HBD1 H H 0 12.314 12.022 7.540 +1FH HBD2 HBD2 H H 0 13.677 11.872 6.739 +1FH HD1 HD1 H H 0 7.608 8.944 0.204 +1FH HD2 HD2 H H 0 5.838 5.335 0.118 +1FH HE1 HE1 H H 0 7.090 9.245 -2.031 +1FH HE2 HE2 H H 0 5.321 5.647 -2.116 +1FH HZ HZ H H 0 5.946 7.600 -3.199 loop_ _chem_comp_tree.comp_id @@ -111,203 +112,293 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -1FH O2D n/a CGD START -1FH CGD O2D CBD . -1FH O1D CGD . . -1FH CBD CGD CAD . -1FH HBD1 CBD . . -1FH HBD2 CBD . . -1FH CAD CBD C3D . -1FH HAD1 CAD . . -1FH HAD2 CAD . . -1FH C3D CAD C2D . -1FH C4D C3D CHA . -1FH CHA C4D HHA . -1FH HHA CHA . . -1FH C2D C3D C1D . -1FH CMD C2D HMD1 . -1FH HMD3 CMD . . -1FH HMD2 CMD . . -1FH HMD1 CMD . . -1FH C1D C2D CHD . -1FH ND C1D . . -1FH CHD C1D C4C . -1FH HHD CHD . . -1FH C4C CHD C3C . -1FH NC C4C FE . -1FH FE NC . . -1FH C3C C4C C2C . -1FH H3C C3C . . -1FH CAC C3C CBC . -1FH HAC CAC . . -1FH CBC CAC HBC1 . -1FH HBC2 CBC . . -1FH HBC1 CBC . . -1FH C2C C3C C1C . -1FH H2C C2C . . -1FH CMC C2C HMC1 . -1FH HMC3 CMC . . -1FH HMC2 CMC . . -1FH HMC1 CMC . . -1FH C1C C2C CHC . -1FH CHC C1C C4B . -1FH CG CHC CD2 . -1FH CD2 CG CE2 . -1FH HD2 CD2 . . -1FH CE2 CD2 CZ . -1FH HE2 CE2 . . -1FH CZ CE2 CE1 . -1FH HZ CZ . . -1FH CE1 CZ CD1 . -1FH HE1 CE1 . . -1FH CD1 CE1 HD1 . -1FH HD1 CD1 . . -1FH C4B CHC C3B . -1FH NB C4B . . -1FH C3B C4B C2B . -1FH CAB C3B CBB . -1FH HAB CAB . . -1FH CBB CAB HBB1 . -1FH HBB2 CBB . . -1FH HBB1 CBB . . -1FH C2B C3B C1B . -1FH CMB C2B HMB1 . -1FH HMB3 CMB . . -1FH HMB2 CMB . . -1FH HMB1 CMB . . -1FH C1B C2B CHB . -1FH CHB C1B C4A . -1FH HHB CHB . . -1FH C4A CHB C3A . -1FH NA C4A . . -1FH C3A C4A C2A . -1FH CMA C3A HMA1 . -1FH HMA3 CMA . . -1FH HMA2 CMA . . -1FH HMA1 CMA . . -1FH C2A C3A CAA . -1FH C1A C2A . . -1FH CAA C2A CBA . -1FH HAA1 CAA . . -1FH HAA2 CAA . . -1FH CBA CAA CGA . -1FH HBA1 CBA . . -1FH HBA2 CBA . . -1FH CGA CBA O2A . -1FH O1A CGA . . -1FH O2A CGA . END -1FH FE NA . ADD -1FH FE NB . ADD -1FH FE ND . ADD -1FH NA C1A . ADD -1FH NB C1B . ADD -1FH NC C1C . ADD -1FH ND C4D . ADD -1FH C1A CHA . ADD -1FH CG CD1 . ADD +1FH O2D n/a CGD START +1FH CGD O2D CBD . +1FH O1D CGD . . +1FH CBD CGD CAD . +1FH HBD1 CBD . . +1FH HBD2 CBD . . +1FH CAD CBD C3D . +1FH HAD1 CAD . . +1FH HAD2 CAD . . +1FH C3D CAD C2D . +1FH C4D C3D CHA . +1FH CHA C4D HHA . +1FH HHA CHA . . +1FH C2D C3D C1D . +1FH CMD C2D HMD1 . +1FH HMD3 CMD . . +1FH HMD2 CMD . . +1FH HMD1 CMD . . +1FH C1D C2D CHD . +1FH ND C1D . . +1FH CHD C1D C4C . +1FH HHD CHD . . +1FH C4C CHD C3C . +1FH NC C4C FE . +1FH FE NC . . +1FH C3C C4C C2C . +1FH H3C C3C . . +1FH CAC C3C CBC . +1FH HAC CAC . . +1FH CBC CAC HBC1 . +1FH HBC2 CBC . . +1FH HBC1 CBC . . +1FH C2C C3C C1C . +1FH H2C C2C . . +1FH CMC C2C HMC1 . +1FH HMC3 CMC . . +1FH HMC2 CMC . . +1FH HMC1 CMC . . +1FH C1C C2C CHC . +1FH CHC C1C C4B . +1FH CG CHC CD2 . +1FH CD2 CG CE2 . +1FH HD2 CD2 . . +1FH CE2 CD2 CZ . +1FH HE2 CE2 . . +1FH CZ CE2 CE1 . +1FH HZ CZ . . +1FH CE1 CZ CD1 . +1FH HE1 CE1 . . +1FH CD1 CE1 HD1 . +1FH HD1 CD1 . . +1FH C4B CHC C3B . +1FH NB C4B . . +1FH C3B C4B C2B . +1FH CAB C3B CBB . +1FH HAB CAB . . +1FH CBB CAB HBB1 . +1FH HBB2 CBB . . +1FH HBB1 CBB . . +1FH C2B C3B C1B . +1FH CMB C2B HMB1 . +1FH HMB3 CMB . . +1FH HMB2 CMB . . +1FH HMB1 CMB . . +1FH C1B C2B CHB . +1FH CHB C1B C4A . +1FH HHB CHB . . +1FH C4A CHB C3A . +1FH NA C4A . . +1FH C3A C4A C2A . +1FH CMA C3A HMA1 . +1FH HMA3 CMA . . +1FH HMA2 CMA . . +1FH HMA1 CMA . . +1FH C2A C3A CAA . +1FH C1A C2A . . +1FH CAA C2A CBA . +1FH HAA1 CAA . . +1FH HAA2 CAA . . +1FH CBA CAA CGA . +1FH HBA1 CBA . . +1FH HBA2 CBA . . +1FH CGA CBA O2A . +1FH O1A CGA . . +1FH O2A CGA . END +1FH FE NA . ADD +1FH FE NB . ADD +1FH FE ND . ADD +1FH NA C1A . ADD +1FH NB C1B . ADD +1FH NC C1C . ADD +1FH ND C4D . ADD +1FH C1A CHA . ADD +1FH CG CD1 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1FH NA N[5a](C[5a]C[5a]C)2{2|C<4>} +1FH NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +1FH NC N[5](C[5]C[5]C)2{1|C<3>,1|C<4>,2|H<1>} +1FH ND N[5a](C[5a]C[5a]C)2{2|C<4>} +1FH C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +1FH CHA C(C[5a]C[5a]N[5a])2(H) +1FH C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +1FH C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +1FH CHB C(C[5a]C[5a]N[5a])2(H) +1FH C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +1FH C1C C[5](CC[5a]C[6a])(C[5]C[5]CH)(N[5]C[5]){1|H<1>,2|C<3>} +1FH CHC C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2) +1FH C4B C[5a](C[5a]C[5a]C)(CC[6a]C[5])(N[5a]C[5a]){1|C<3>,1|C<4>} +1FH C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +1FH CHD C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +1FH C4C C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +1FH C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +1FH CAA C(C[5a]C[5a]2)(CCHH)(H)2 +1FH C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +1FH CMA C(C[5a]C[5a]2)(H)3 +1FH CBA C(CC[5a]HH)(COO)(H)2 +1FH CGA C(CCHH)(O)2 +1FH O1A O(CCO) +1FH O2A O(CCO) +1FH C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +1FH CMB C(C[5a]C[5a]2)(H)3 +1FH C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +1FH CAB C(C[5a]C[5a]2)(CHH)(H) +1FH CBB C(CC[5a]H)(H)2 +1FH C2C C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H){1|C<3>} +1FH CMC C(C[5]C[5]2H)(H)3 +1FH C3C C[5](C[5]C[5]CH)(C[5]N[5]C)(CCH)(H){1|C<3>} +1FH CAC C(C[5]C[5]2H)(CHH)(H) +1FH CBC C(CC[5]H)(H)2 +1FH C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +1FH CMD C(C[5a]C[5a]2)(H)3 +1FH C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +1FH CAD C(C[5a]C[5a]2)(CCHH)(H)2 +1FH CBD C(CC[5a]HH)(COO)(H)2 +1FH CGD C(CCHH)(O)2 +1FH O1D O(CCO) +1FH O2D O(CCO) +1FH CG C[6a](C[6a]C[6a]H)2(CC[5a]C[5]){1|C<3>,2|H<1>} +1FH CD1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +1FH CD2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +1FH CE1 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +1FH CE2 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +1FH CZ C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +1FH HHA H(CC[5a]2) +1FH HHB H(CC[5a]2) +1FH HHD H(CC[5a]C[5]) +1FH HAA1 H(CC[5a]CH) +1FH HAA2 H(CC[5a]CH) +1FH HMA1 H(CC[5a]HH) +1FH HMA2 H(CC[5a]HH) +1FH HMA3 H(CC[5a]HH) +1FH HBA1 H(CCCH) +1FH HBA2 H(CCCH) +1FH HMB1 H(CC[5a]HH) +1FH HMB2 H(CC[5a]HH) +1FH HMB3 H(CC[5a]HH) +1FH HAB H(CC[5a]C) +1FH HBB1 H(CCH) +1FH HBB2 H(CCH) +1FH H2C H(C[5]C[5]2C) +1FH HMC1 H(CC[5]HH) +1FH HMC2 H(CC[5]HH) +1FH HMC3 H(CC[5]HH) +1FH H3C H(C[5]C[5]2C) +1FH HAC H(CC[5]C) +1FH HBC1 H(CCH) +1FH HBC2 H(CCH) +1FH HMD1 H(CC[5a]HH) +1FH HMD2 H(CC[5a]HH) +1FH HMD3 H(CC[5a]HH) +1FH HAD1 H(CC[5a]CH) +1FH HAD2 H(CC[5a]CH) +1FH HBD1 H(CCCH) +1FH HBD2 H(CCCH) +1FH HD1 H(C[6a]C[6a]2) +1FH HD2 H(C[6a]C[6a]2) +1FH HE1 H(C[6a]C[6a]2) +1FH HE2 H(C[6a]C[6a]2) +1FH HZ H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1FH FE NA single 2.090 0.020 2.090 0.020 -1FH FE NB single 2.090 0.020 2.090 0.020 -1FH FE NC single 1.855 0.020 1.855 0.020 -1FH FE ND single 2.090 0.020 2.090 0.020 -1FH NA C1A single 1.337 0.020 1.337 0.020 -1FH NA C4A double 1.337 0.020 1.337 0.020 -1FH NB C1B single 1.337 0.020 1.337 0.020 -1FH NB C4B single 1.337 0.020 1.337 0.020 -1FH NC C1C double 1.260 0.020 1.260 0.020 -1FH NC C4C single 1.330 0.020 1.330 0.020 -1FH ND C4D single 1.337 0.020 1.337 0.020 -1FH ND C1D single 1.337 0.020 1.337 0.020 -1FH C1A CHA double 1.483 0.020 1.483 0.020 -1FH C1A C2A single 1.490 0.020 1.490 0.020 -1FH CHA C4D single 1.483 0.020 1.483 0.020 -1FH HHA CHA single 1.082 0.013 0.975 0.010 -1FH C4D C3D double 1.490 0.020 1.490 0.020 -1FH CHB C1B double 1.483 0.020 1.483 0.020 -1FH C1B C2B single 1.490 0.020 1.490 0.020 -1FH C4A CHB single 1.483 0.020 1.483 0.020 -1FH HHB CHB single 1.082 0.013 0.975 0.010 -1FH C3A C4A single 1.490 0.020 1.490 0.020 -1FH CHC C1C single 1.460 0.020 1.460 0.020 -1FH C1C C2C single 1.500 0.020 1.500 0.020 -1FH C4B CHC double 1.490 0.020 1.490 0.020 -1FH CG CHC single 1.500 0.020 1.500 0.020 -1FH C3B C4B single 1.490 0.020 1.490 0.020 -1FH CHD C1D single 1.483 0.020 1.483 0.020 -1FH C1D C2D double 1.490 0.020 1.490 0.020 -1FH C4C CHD double 1.340 0.020 1.340 0.020 -1FH HHD CHD single 1.082 0.013 0.975 0.010 -1FH C3C C4C single 1.500 0.020 1.500 0.020 -1FH CAA C2A single 1.510 0.020 1.510 0.020 -1FH C2A C3A double 1.490 0.020 1.490 0.020 -1FH CBA CAA single 1.524 0.020 1.524 0.020 -1FH HAA1 CAA single 1.089 0.010 0.989 0.005 -1FH HAA2 CAA single 1.089 0.010 0.989 0.005 -1FH CMA C3A single 1.506 0.020 1.506 0.020 -1FH HMA1 CMA single 1.089 0.010 0.989 0.005 -1FH HMA2 CMA single 1.089 0.010 0.989 0.005 -1FH HMA3 CMA single 1.089 0.010 0.989 0.005 -1FH CGA CBA single 1.510 0.020 1.510 0.020 -1FH HBA1 CBA single 1.089 0.010 0.989 0.005 -1FH HBA2 CBA single 1.089 0.010 0.989 0.005 -1FH O1A CGA deloc 1.250 0.020 1.250 0.020 -1FH O2A CGA deloc 1.250 0.020 1.250 0.020 -1FH CMB C2B single 1.506 0.020 1.506 0.020 -1FH C2B C3B double 1.490 0.020 1.490 0.020 -1FH HMB1 CMB single 1.089 0.010 0.989 0.005 -1FH HMB2 CMB single 1.089 0.010 0.989 0.005 -1FH HMB3 CMB single 1.089 0.010 0.989 0.005 -1FH CAB C3B single 1.483 0.020 1.483 0.020 -1FH CBB CAB double 1.320 0.020 1.320 0.020 -1FH HAB CAB single 1.082 0.013 0.975 0.010 -1FH HBB1 CBB single 1.082 0.013 0.975 0.010 -1FH HBB2 CBB single 1.082 0.013 0.975 0.010 -1FH CMC C2C single 1.524 0.020 1.524 0.020 -1FH C2C C3C single 1.524 0.020 1.524 0.020 -1FH H2C C2C single 1.089 0.010 0.989 0.005 -1FH HMC1 CMC single 1.089 0.010 0.989 0.005 -1FH HMC2 CMC single 1.089 0.010 0.989 0.005 -1FH HMC3 CMC single 1.089 0.010 0.989 0.005 -1FH CAC C3C single 1.510 0.020 1.510 0.020 -1FH H3C C3C single 1.089 0.010 0.989 0.005 -1FH CBC CAC double 1.320 0.020 1.320 0.020 -1FH HAC CAC single 1.082 0.013 0.975 0.010 -1FH HBC1 CBC single 1.082 0.013 0.975 0.010 -1FH HBC2 CBC single 1.082 0.013 0.975 0.010 -1FH CMD C2D single 1.506 0.020 1.506 0.020 -1FH C2D C3D single 1.490 0.020 1.490 0.020 -1FH HMD1 CMD single 1.089 0.010 0.989 0.005 -1FH HMD2 CMD single 1.089 0.010 0.989 0.005 -1FH HMD3 CMD single 1.089 0.010 0.989 0.005 -1FH C3D CAD single 1.510 0.020 1.510 0.020 -1FH CAD CBD single 1.524 0.020 1.524 0.020 -1FH HAD1 CAD single 1.089 0.010 0.989 0.005 -1FH HAD2 CAD single 1.089 0.010 0.989 0.005 -1FH CBD CGD single 1.510 0.020 1.510 0.020 -1FH HBD1 CBD single 1.089 0.010 0.989 0.005 -1FH HBD2 CBD single 1.089 0.010 0.989 0.005 -1FH O1D CGD deloc 1.250 0.020 1.250 0.020 -1FH CGD O2D deloc 1.250 0.020 1.250 0.020 -1FH CG CD1 double 1.390 0.020 1.390 0.020 -1FH CD2 CG single 1.390 0.020 1.390 0.020 -1FH CD1 CE1 single 1.390 0.020 1.390 0.020 -1FH HD1 CD1 single 1.082 0.013 0.975 0.010 -1FH CE2 CD2 double 1.390 0.020 1.390 0.020 -1FH HD2 CD2 single 1.082 0.013 0.975 0.010 -1FH CE1 CZ double 1.390 0.020 1.390 0.020 -1FH HE1 CE1 single 1.082 0.013 0.975 0.010 -1FH CZ CE2 single 1.390 0.020 1.390 0.020 -1FH HE2 CE2 single 1.082 0.013 0.975 0.010 -1FH HZ CZ single 1.082 0.013 0.975 0.010 +1FH FE NA SINGLE n 1.9 0.06 1.9 0.06 +1FH FE NB SINGLE n 1.9 0.06 1.9 0.06 +1FH FE NC SINGLE n 1.9 0.06 1.9 0.06 +1FH FE ND SINGLE n 1.9 0.06 1.9 0.06 +1FH NA C1A DOUBLE y 1.350 0.0200 1.350 0.0200 +1FH NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +1FH NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +1FH NB C4B SINGLE y 1.359 0.0200 1.359 0.0200 +1FH NC C1C SINGLE n 1.366 0.0100 1.366 0.0100 +1FH NC C4C DOUBLE n 1.357 0.0200 1.357 0.0200 +1FH ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +1FH ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +1FH C1A CHA SINGLE n 1.393 0.0200 1.393 0.0200 +1FH C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +1FH CHA C4D DOUBLE n 1.393 0.0200 1.393 0.0200 +1FH C4D C3D SINGLE y 1.374 0.0147 1.374 0.0147 +1FH C1B CHB SINGLE n 1.393 0.0200 1.393 0.0200 +1FH C1B C2B DOUBLE y 1.379 0.0175 1.379 0.0175 +1FH CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +1FH C4A C3A SINGLE y 1.361 0.0165 1.361 0.0165 +1FH C1C CHC DOUBLE n 1.387 0.0165 1.387 0.0165 +1FH C1C C2C SINGLE n 1.522 0.0116 1.522 0.0116 +1FH CHC C4B SINGLE n 1.404 0.0200 1.404 0.0200 +1FH CHC CG SINGLE n 1.494 0.0100 1.494 0.0100 +1FH C4B C3B DOUBLE y 1.382 0.0111 1.382 0.0111 +1FH C1D CHD DOUBLE n 1.435 0.0190 1.435 0.0190 +1FH C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +1FH CHD C4C SINGLE n 1.385 0.0200 1.385 0.0200 +1FH C4C C3C SINGLE n 1.519 0.0136 1.519 0.0136 +1FH C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +1FH C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +1FH CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +1FH C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +1FH CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +1FH CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +1FH CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +1FH C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +1FH C2B C3B SINGLE y 1.401 0.0200 1.401 0.0200 +1FH C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +1FH CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +1FH C2C CMC SINGLE n 1.521 0.0100 1.521 0.0100 +1FH C2C C3C SINGLE n 1.542 0.0200 1.542 0.0200 +1FH C3C CAC SINGLE n 1.503 0.0100 1.503 0.0100 +1FH CAC CBC DOUBLE n 1.297 0.0200 1.297 0.0200 +1FH C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +1FH C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +1FH C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +1FH CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +1FH CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +1FH CGD O1D SINGLE n 1.249 0.0161 1.249 0.0161 +1FH CGD O2D DOUBLE n 1.249 0.0161 1.249 0.0161 +1FH CG CD1 DOUBLE y 1.391 0.0100 1.391 0.0100 +1FH CG CD2 SINGLE y 1.391 0.0100 1.391 0.0100 +1FH CD1 CE1 SINGLE y 1.385 0.0100 1.385 0.0100 +1FH CD2 CE2 DOUBLE y 1.385 0.0100 1.385 0.0100 +1FH CE1 CZ DOUBLE y 1.376 0.0130 1.376 0.0130 +1FH CE2 CZ SINGLE y 1.376 0.0130 1.376 0.0130 +1FH CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +1FH CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +1FH CHD HHD SINGLE n 1.085 0.0150 0.944 0.0100 +1FH CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +1FH CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +1FH CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +1FH CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +1FH CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +1FH CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +1FH CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +1FH CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +1FH CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +1FH CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +1FH CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +1FH CBB HBB1 SINGLE n 1.085 0.0150 0.943 0.0100 +1FH CBB HBB2 SINGLE n 1.085 0.0150 0.943 0.0100 +1FH C2C H2C SINGLE n 1.092 0.0100 0.995 0.0101 +1FH CMC HMC1 SINGLE n 1.092 0.0100 0.975 0.0200 +1FH CMC HMC2 SINGLE n 1.092 0.0100 0.975 0.0200 +1FH CMC HMC3 SINGLE n 1.092 0.0100 0.975 0.0200 +1FH C3C H3C SINGLE n 1.092 0.0100 0.990 0.0200 +1FH CAC HAC SINGLE n 1.085 0.0150 0.948 0.0200 +1FH CBC HBC1 SINGLE n 1.085 0.0150 0.951 0.0200 +1FH CBC HBC2 SINGLE n 1.085 0.0150 0.951 0.0200 +1FH CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +1FH CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +1FH CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +1FH CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +1FH CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +1FH CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +1FH CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 +1FH CD1 HD1 SINGLE n 1.085 0.0150 0.942 0.0169 +1FH CD2 HD2 SINGLE n 1.085 0.0150 0.942 0.0169 +1FH CE1 HE1 SINGLE n 1.085 0.0150 0.943 0.0175 +1FH CE2 HE2 SINGLE n 1.085 0.0150 0.943 0.0175 +1FH CZ HZ SINGLE n 1.085 0.0150 0.944 0.0170 loop_ _chem_comp_angle.comp_id @@ -316,174 +407,174 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1FH O2D CGD O1D 123.000 3.000 -1FH O2D CGD CBD 118.500 3.000 -1FH O1D CGD CBD 118.500 3.000 -1FH CGD CBD HBD1 109.470 3.000 -1FH CGD CBD HBD2 109.470 3.000 -1FH CGD CBD CAD 109.470 3.000 -1FH HBD1 CBD HBD2 107.900 3.000 -1FH HBD1 CBD CAD 109.470 3.000 -1FH HBD2 CBD CAD 109.470 3.000 -1FH CBD CAD HAD1 109.470 3.000 -1FH CBD CAD HAD2 109.470 3.000 -1FH CBD CAD C3D 109.470 3.000 -1FH HAD1 CAD HAD2 107.900 3.000 -1FH HAD1 CAD C3D 109.470 3.000 -1FH HAD2 CAD C3D 109.470 3.000 -1FH CAD C3D C4D 126.000 3.000 -1FH CAD C3D C2D 126.000 3.000 -1FH C4D C3D C2D 108.000 3.000 -1FH C3D C4D CHA 117.000 3.000 -1FH C3D C4D ND 108.000 3.000 -1FH CHA C4D ND 108.000 3.000 -1FH C4D CHA HHA 120.000 3.000 -1FH C4D CHA C1A 120.000 3.000 -1FH HHA CHA C1A 120.000 3.000 -1FH C3D C2D CMD 126.000 3.000 -1FH C3D C2D C1D 108.000 3.000 -1FH CMD C2D C1D 126.000 3.000 -1FH C2D CMD HMD3 109.470 3.000 -1FH C2D CMD HMD2 109.470 3.000 -1FH C2D CMD HMD1 109.470 3.000 -1FH HMD3 CMD HMD2 109.470 3.000 -1FH HMD3 CMD HMD1 109.470 3.000 -1FH HMD2 CMD HMD1 109.470 3.000 -1FH C2D C1D ND 108.000 3.000 -1FH C2D C1D CHD 117.000 3.000 -1FH ND C1D CHD 108.000 3.000 -1FH C1D ND FE 126.000 3.000 -1FH C1D ND C4D 108.000 3.000 -1FH FE ND C4D 126.000 3.000 -1FH C1D CHD HHD 120.000 3.000 -1FH C1D CHD C4C 120.000 3.000 -1FH HHD CHD C4C 120.000 3.000 -1FH CHD C4C NC 116.500 3.000 -1FH CHD C4C C3C 120.000 3.000 -1FH NC C4C C3C 116.500 3.000 -1FH C4C NC FE 120.000 3.000 -1FH C4C NC C1C 120.000 3.000 -1FH FE NC C1C 120.000 3.000 -1FH NC FE NA 180.000 3.000 -1FH NC FE NB 90.000 3.000 -1FH NC FE ND 90.000 3.000 -1FH NA FE NB 90.000 3.000 -1FH NA FE ND 90.000 3.000 -1FH NB FE ND 180.000 3.000 -1FH C4C C3C H3C 108.810 3.000 -1FH C4C C3C CAC 109.470 3.000 -1FH C4C C3C C2C 109.470 3.000 -1FH H3C C3C CAC 108.810 3.000 -1FH H3C C3C C2C 108.340 3.000 -1FH CAC C3C C2C 109.470 3.000 -1FH C3C CAC HAC 120.000 3.000 -1FH C3C CAC CBC 120.000 3.000 -1FH HAC CAC CBC 120.000 3.000 -1FH CAC CBC HBC2 120.000 3.000 -1FH CAC CBC HBC1 120.000 3.000 -1FH HBC2 CBC HBC1 120.000 3.000 -1FH C3C C2C H2C 108.340 3.000 -1FH C3C C2C CMC 111.000 3.000 -1FH C3C C2C C1C 109.470 3.000 -1FH H2C C2C CMC 108.340 3.000 -1FH H2C C2C C1C 108.810 3.000 -1FH CMC C2C C1C 109.470 3.000 -1FH C2C CMC HMC3 109.470 3.000 -1FH C2C CMC HMC2 109.470 3.000 -1FH C2C CMC HMC1 109.470 3.000 -1FH HMC3 CMC HMC2 109.470 3.000 -1FH HMC3 CMC HMC1 109.470 3.000 -1FH HMC2 CMC HMC1 109.470 3.000 -1FH C2C C1C CHC 120.000 3.000 -1FH C2C C1C NC 116.500 3.000 -1FH CHC C1C NC 116.500 3.000 -1FH C1C CHC CG 120.000 3.000 -1FH C1C CHC C4B 120.000 3.000 -1FH CG CHC C4B 120.000 3.000 -1FH CHC CG CD2 120.000 3.000 -1FH CHC CG CD1 120.000 3.000 -1FH CD2 CG CD1 120.000 3.000 -1FH CG CD2 HD2 120.000 3.000 -1FH CG CD2 CE2 120.000 3.000 -1FH HD2 CD2 CE2 120.000 3.000 -1FH CD2 CE2 HE2 120.000 3.000 -1FH CD2 CE2 CZ 120.000 3.000 -1FH HE2 CE2 CZ 120.000 3.000 -1FH CE2 CZ HZ 120.000 3.000 -1FH CE2 CZ CE1 120.000 3.000 -1FH HZ CZ CE1 120.000 3.000 -1FH CZ CE1 HE1 120.000 3.000 -1FH CZ CE1 CD1 120.000 3.000 -1FH HE1 CE1 CD1 120.000 3.000 -1FH CE1 CD1 HD1 120.000 3.000 -1FH CE1 CD1 CG 120.000 3.000 -1FH HD1 CD1 CG 120.000 3.000 -1FH CHC C4B NB 126.000 3.000 -1FH CHC C4B C3B 117.000 3.000 -1FH NB C4B C3B 108.000 3.000 -1FH C4B NB FE 126.000 3.000 -1FH C4B NB C1B 108.000 3.000 -1FH FE NB C1B 126.000 3.000 -1FH C4B C3B CAB 117.000 3.000 -1FH C4B C3B C2B 108.000 3.000 -1FH CAB C3B C2B 117.000 3.000 -1FH C3B CAB HAB 120.000 3.000 -1FH C3B CAB CBB 120.000 3.000 -1FH HAB CAB CBB 120.000 3.000 -1FH CAB CBB HBB2 120.000 3.000 -1FH CAB CBB HBB1 120.000 3.000 -1FH HBB2 CBB HBB1 120.000 3.000 -1FH C3B C2B CMB 126.000 3.000 -1FH C3B C2B C1B 108.000 3.000 -1FH CMB C2B C1B 126.000 3.000 -1FH C2B CMB HMB3 109.470 3.000 -1FH C2B CMB HMB2 109.470 3.000 -1FH C2B CMB HMB1 109.470 3.000 -1FH HMB3 CMB HMB2 109.470 3.000 -1FH HMB3 CMB HMB1 109.470 3.000 -1FH HMB2 CMB HMB1 109.470 3.000 -1FH C2B C1B CHB 117.000 3.000 -1FH C2B C1B NB 108.000 3.000 -1FH CHB C1B NB 108.000 3.000 -1FH C1B CHB HHB 120.000 3.000 -1FH C1B CHB C4A 120.000 3.000 -1FH HHB CHB C4A 120.000 3.000 -1FH CHB C4A NA 108.000 3.000 -1FH CHB C4A C3A 117.000 3.000 -1FH NA C4A C3A 108.000 3.000 -1FH C4A NA FE 126.000 3.000 -1FH C4A NA C1A 108.000 3.000 -1FH FE NA C1A 126.000 3.000 -1FH C4A C3A CMA 126.000 3.000 -1FH C4A C3A C2A 108.000 3.000 -1FH CMA C3A C2A 126.000 3.000 -1FH C3A CMA HMA3 109.470 3.000 -1FH C3A CMA HMA2 109.470 3.000 -1FH C3A CMA HMA1 109.470 3.000 -1FH HMA3 CMA HMA2 109.470 3.000 -1FH HMA3 CMA HMA1 109.470 3.000 -1FH HMA2 CMA HMA1 109.470 3.000 -1FH C3A C2A C1A 108.000 3.000 -1FH C3A C2A CAA 126.000 3.000 -1FH C1A C2A CAA 126.000 3.000 -1FH C2A C1A NA 108.000 3.000 -1FH C2A C1A CHA 117.000 3.000 -1FH NA C1A CHA 108.000 3.000 -1FH C2A CAA HAA1 109.470 3.000 -1FH C2A CAA HAA2 109.470 3.000 -1FH C2A CAA CBA 109.470 3.000 -1FH HAA1 CAA HAA2 107.900 3.000 -1FH HAA1 CAA CBA 109.470 3.000 -1FH HAA2 CAA CBA 109.470 3.000 -1FH CAA CBA HBA1 109.470 3.000 -1FH CAA CBA HBA2 109.470 3.000 -1FH CAA CBA CGA 109.470 3.000 -1FH HBA1 CBA HBA2 107.900 3.000 -1FH HBA1 CBA CGA 109.470 3.000 -1FH HBA2 CBA CGA 109.470 3.000 -1FH CBA CGA O1A 118.500 3.000 -1FH CBA CGA O2A 118.500 3.000 -1FH O1A CGA O2A 123.000 3.000 +1FH FE NA C1A 127.3755 5.0 +1FH FE NA C4A 127.3755 5.0 +1FH FE NB C1B 126.7320 5.0 +1FH FE NB C4B 126.7320 5.0 +1FH FE NC C1C 125.8525 5.0 +1FH FE NC C4C 125.8525 5.0 +1FH FE ND C4D 127.3755 5.0 +1FH FE ND C1D 127.3755 5.0 +1FH C1A NA C4A 105.249 3.00 +1FH C1B NB C4B 106.536 1.50 +1FH C1C NC C4C 108.295 1.50 +1FH C4D ND C1D 105.249 3.00 +1FH NA C1A CHA 122.751 3.00 +1FH NA C1A C2A 108.743 1.50 +1FH CHA C1A C2A 128.506 3.00 +1FH C1A CHA C4D 124.237 3.00 +1FH C1A CHA HHA 117.882 3.00 +1FH C4D CHA HHA 117.882 3.00 +1FH ND C4D CHA 122.751 3.00 +1FH ND C4D C3D 108.743 1.50 +1FH CHA C4D C3D 128.506 3.00 +1FH NB C1B CHB 122.475 3.00 +1FH NB C1B C2B 109.295 1.50 +1FH CHB C1B C2B 128.230 3.00 +1FH C1B CHB C4A 124.237 3.00 +1FH C1B CHB HHB 117.882 3.00 +1FH C4A CHB HHB 117.882 3.00 +1FH NA C4A CHB 122.751 3.00 +1FH NA C4A C3A 108.743 1.50 +1FH CHB C4A C3A 128.506 3.00 +1FH NC C1C CHC 123.906 1.50 +1FH NC C1C C2C 111.932 2.95 +1FH CHC C1C C2C 124.161 3.00 +1FH C1C CHC C4B 124.667 3.00 +1FH C1C CHC CG 118.678 3.00 +1FH C4B CHC CG 116.655 3.00 +1FH NB C4B CHC 123.105 3.00 +1FH NB C4B C3B 108.613 1.50 +1FH CHC C4B C3B 128.283 3.00 +1FH ND C1D CHD 122.751 3.00 +1FH ND C1D C2D 108.743 1.50 +1FH CHD C1D C2D 128.506 3.00 +1FH C1D CHD C4C 126.280 3.00 +1FH C1D CHD HHD 116.999 3.00 +1FH C4C CHD HHD 116.721 1.50 +1FH NC C4C CHD 123.989 3.00 +1FH NC C4C C3C 111.891 2.95 +1FH CHD C4C C3C 124.120 3.00 +1FH C1A C2A CAA 125.377 3.00 +1FH C1A C2A C3A 108.632 3.00 +1FH CAA C2A C3A 125.990 1.50 +1FH C2A CAA CBA 113.932 3.00 +1FH C2A CAA HAA1 109.001 1.50 +1FH C2A CAA HAA2 109.001 1.50 +1FH CBA CAA HAA1 108.631 1.50 +1FH CBA CAA HAA2 108.631 1.50 +1FH HAA1 CAA HAA2 107.419 2.31 +1FH C4A C3A C2A 108.632 3.00 +1FH C4A C3A CMA 126.624 1.50 +1FH C2A C3A CMA 124.744 3.00 +1FH C3A CMA HMA1 109.572 1.50 +1FH C3A CMA HMA2 109.572 1.50 +1FH C3A CMA HMA3 109.572 1.50 +1FH HMA1 CMA HMA2 109.322 1.87 +1FH HMA1 CMA HMA3 109.322 1.87 +1FH HMA2 CMA HMA3 109.322 1.87 +1FH CAA CBA CGA 114.716 3.00 +1FH CAA CBA HBA1 108.790 1.50 +1FH CAA CBA HBA2 108.790 1.50 +1FH CGA CBA HBA1 108.586 1.50 +1FH CGA CBA HBA2 108.586 1.50 +1FH HBA1 CBA HBA2 107.505 1.50 +1FH CBA CGA O1A 117.968 3.00 +1FH CBA CGA O2A 117.968 3.00 +1FH O1A CGA O2A 124.063 1.82 +1FH C1B C2B CMB 126.775 1.50 +1FH C1B C2B C3B 108.190 3.00 +1FH CMB C2B C3B 125.034 3.00 +1FH C2B CMB HMB1 109.572 1.50 +1FH C2B CMB HMB2 109.572 1.50 +1FH C2B CMB HMB3 109.572 1.50 +1FH HMB1 CMB HMB2 109.322 1.87 +1FH HMB1 CMB HMB3 109.322 1.87 +1FH HMB2 CMB HMB3 109.322 1.87 +1FH C4B C3B C2B 107.366 3.00 +1FH C4B C3B CAB 127.221 3.00 +1FH C2B C3B CAB 125.413 3.00 +1FH C3B CAB CBB 127.109 3.00 +1FH C3B CAB HAB 116.019 1.61 +1FH CBB CAB HAB 116.872 2.59 +1FH CAB CBB HBB1 119.970 1.50 +1FH CAB CBB HBB2 119.970 1.50 +1FH HBB1 CBB HBB2 120.061 1.50 +1FH C1C C2C CMC 111.549 3.00 +1FH C1C C2C C3C 103.889 3.00 +1FH C1C C2C H2C 108.563 1.50 +1FH CMC C2C C3C 113.530 3.00 +1FH CMC C2C H2C 106.927 3.00 +1FH C3C C2C H2C 108.266 1.50 +1FH C2C CMC HMC1 109.886 1.50 +1FH C2C CMC HMC2 109.886 1.50 +1FH C2C CMC HMC3 109.886 1.50 +1FH HMC1 CMC HMC2 109.374 2.18 +1FH HMC1 CMC HMC3 109.374 2.18 +1FH HMC2 CMC HMC3 109.374 2.18 +1FH C4C C3C C2C 103.889 3.00 +1FH C4C C3C CAC 110.222 2.67 +1FH C4C C3C H3C 109.201 1.50 +1FH C2C C3C CAC 112.109 2.35 +1FH C2C C3C H3C 108.093 2.02 +1FH CAC C3C H3C 109.134 1.50 +1FH C3C CAC CBC 125.641 2.71 +1FH C3C CAC HAC 117.486 3.00 +1FH CBC CAC HAC 116.873 2.52 +1FH CAC CBC HBC1 120.079 1.91 +1FH CAC CBC HBC2 120.089 1.91 +1FH HBC1 CBC HBC2 119.852 1.50 +1FH C1D C2D CMD 126.624 1.50 +1FH C1D C2D C3D 108.632 3.00 +1FH CMD C2D C3D 124.744 3.00 +1FH C2D CMD HMD1 109.572 1.50 +1FH C2D CMD HMD2 109.572 1.50 +1FH C2D CMD HMD3 109.572 1.50 +1FH HMD1 CMD HMD2 109.322 1.87 +1FH HMD1 CMD HMD3 109.322 1.87 +1FH HMD2 CMD HMD3 109.322 1.87 +1FH C4D C3D C2D 108.632 3.00 +1FH C4D C3D CAD 125.377 3.00 +1FH C2D C3D CAD 125.990 1.50 +1FH C3D CAD CBD 113.932 3.00 +1FH C3D CAD HAD1 109.001 1.50 +1FH C3D CAD HAD2 109.001 1.50 +1FH CBD CAD HAD1 108.631 1.50 +1FH CBD CAD HAD2 108.631 1.50 +1FH HAD1 CAD HAD2 107.419 2.31 +1FH CAD CBD CGD 114.716 3.00 +1FH CAD CBD HBD1 108.790 1.50 +1FH CAD CBD HBD2 108.790 1.50 +1FH CGD CBD HBD1 108.586 1.50 +1FH CGD CBD HBD2 108.586 1.50 +1FH HBD1 CBD HBD2 107.505 1.50 +1FH CBD CGD O1D 117.968 3.00 +1FH CBD CGD O2D 117.968 3.00 +1FH O1D CGD O2D 124.063 1.82 +1FH CHC CG CD1 120.789 1.50 +1FH CHC CG CD2 120.779 1.50 +1FH CD1 CG CD2 118.423 1.50 +1FH CG CD1 CE1 120.632 1.50 +1FH CG CD1 HD1 119.687 1.50 +1FH CE1 CD1 HD1 119.681 1.50 +1FH CG CD2 CE2 120.632 1.50 +1FH CG CD2 HD2 119.687 1.50 +1FH CE2 CD2 HD2 119.681 1.50 +1FH CD1 CE1 CZ 120.207 1.50 +1FH CD1 CE1 HE1 119.841 1.50 +1FH CZ CE1 HE1 119.952 1.50 +1FH CD2 CE2 CZ 120.207 1.50 +1FH CD2 CE2 HE2 119.841 1.50 +1FH CZ CE2 HE2 119.952 1.50 +1FH CE1 CZ CE2 119.899 1.50 +1FH CE1 CZ HZ 120.050 1.50 +1FH CE2 CZ HZ 120.050 1.50 +1FH NB FE NC 87.8 5.52 +1FH NB FE NA 87.8 5.52 +1FH NB FE ND 157.26 7.8 +1FH NC FE NA 157.26 7.8 +1FH NC FE ND 87.8 5.52 +1FH NA FE ND 87.8 5.52 loop_ _chem_comp_tor.comp_id @@ -495,59 +586,55 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1FH var_1 O2D CGD CBD CAD -48.827 20.000 3 -1FH var_2 CGD CBD CAD C3D 179.921 20.000 3 -1FH var_3 CBD CAD C3D C2D 92.611 20.000 2 -1FH CONST_1 CAD C3D C4D CHA 0.000 0.000 0 -1FH var_4 C3D C4D CHA C1A 180.000 20.000 1 -1FH CONST_2 CAD C3D C2D C1D 180.000 0.000 0 -1FH var_5 C3D C2D CMD HMD1 -125.406 20.000 1 -1FH CONST_3 C3D C2D C1D CHD 180.000 0.000 0 -1FH CONST_4 C2D C1D ND FE 180.000 0.000 0 -1FH CONST_5 C1D ND C4D C3D 0.000 0.000 0 -1FH var_6 C2D C1D CHD C4C 180.000 20.000 1 -1FH var_7 C1D CHD C4C C3C 180.000 20.000 1 -1FH CONST_6 CHD C4C NC FE 0.000 0.000 0 -1FH CONST_7 C4C NC C1C C2C 0.000 0.000 0 -1FH var_8 C1C NC FE NB 0.000 20.000 1 -1FH var_9 C4A NA FE NB 0.000 20.000 1 -1FH var_10 C4B NB FE NC 0.000 20.000 1 -1FH var_11 C1D ND FE NC 0.000 20.000 1 -1FH var_12 CHD C4C C3C C2C 180.000 20.000 3 -1FH var_13 C4C C3C CAC CBC 86.332 20.000 1 -1FH CONST_8 C3C CAC CBC HBC1 -179.991 0.000 0 -1FH var_14 C4C C3C C2C C1C 0.000 20.000 3 -1FH var_15 C3C C2C CMC HMC1 -125.594 20.000 3 -1FH var_16 C3C C2C C1C CHC 180.000 20.000 3 -1FH var_17 C2C C1C CHC C4B 180.000 20.000 1 -1FH var_18 C1C CHC CG CD2 104.743 20.000 1 -1FH CONST_9 CHC CG CD1 CE1 180.000 0.000 0 -1FH CONST_10 CHC CG CD2 CE2 180.000 0.000 0 -1FH CONST_11 CG CD2 CE2 CZ 0.000 0.000 0 -1FH CONST_12 CD2 CE2 CZ CE1 0.000 0.000 0 -1FH CONST_13 CE2 CZ CE1 CD1 0.000 0.000 0 -1FH CONST_14 CZ CE1 CD1 CG 0.000 0.000 0 -1FH var_19 C1C CHC C4B C3B 180.000 20.000 1 -1FH CONST_15 CHC C4B NB FE 0.000 0.000 0 -1FH CONST_16 C4B NB C1B C2B 0.000 0.000 0 -1FH CONST_17 CHC C4B C3B C2B 180.000 0.000 0 -1FH var_20 C4B C3B CAB CBB -97.608 20.000 1 -1FH CONST_18 C3B CAB CBB HBB1 179.992 0.000 0 -1FH CONST_19 C4B C3B C2B C1B 0.000 0.000 0 -1FH var_21 C3B C2B CMB HMB1 -125.805 20.000 1 -1FH CONST_20 C3B C2B C1B CHB 180.000 0.000 0 -1FH var_22 C2B C1B CHB C4A 180.000 20.000 1 -1FH var_23 C1B CHB C4A C3A 180.000 20.000 1 -1FH CONST_21 CHB C4A NA FE 0.000 0.000 0 -1FH CONST_22 C4A NA C1A C2A 0.000 0.000 0 -1FH CONST_23 CHB C4A C3A C2A 180.000 0.000 0 -1FH var_24 C4A C3A CMA HMA1 54.722 20.000 1 -1FH CONST_24 C4A C3A C2A CAA 180.000 0.000 0 -1FH CONST_25 C3A C2A C1A NA 0.000 0.000 0 -1FH var_25 C2A C1A CHA C4D 180.000 20.000 1 -1FH var_26 C3A C2A CAA CBA -114.982 20.000 2 -1FH var_27 C2A CAA CBA CGA -128.143 20.000 3 -1FH var_28 CAA CBA CGA O2A 137.740 20.000 3 +1FH const_0 CHA C1A NA C4A 180.000 0.0 1 +1FH const_1 CHB C4A NA C1A 180.000 0.0 1 +1FH sp2_sp2_1 NC C1C CHC C4B 0.000 5.0 2 +1FH sp2_sp3_1 CHC C1C C2C CMC -60.000 20.0 6 +1FH sp2_sp2_2 NB C4B CHC C1C 0.000 5.0 2 +1FH sp2_sp2_3 CD1 CG CHC C1C 180.000 5.0 2 +1FH const_2 CAB C3B C4B CHC 0.000 0.0 1 +1FH sp2_sp2_4 ND C1D CHD C4C 0.000 5.0 2 +1FH const_3 CHD C1D C2D CMD 0.000 0.0 1 +1FH sp2_sp2_5 NC C4C CHD C1D 0.000 5.0 2 +1FH sp2_sp3_2 CHD C4C C3C CAC -60.000 20.0 6 +1FH sp2_sp3_3 C1A C2A CAA CBA -90.000 20.0 6 +1FH const_4 CAA C2A C3A CMA 0.000 0.0 1 +1FH sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +1FH sp2_sp3_4 C4A C3A CMA HMA1 150.000 20.0 6 +1FH const_5 CHC C4B NB C1B 180.000 0.0 1 +1FH const_6 CHB C1B NB C4B 180.000 0.0 1 +1FH sp2_sp3_5 O1A CGA CBA CAA 120.000 20.0 6 +1FH sp2_sp3_6 C1B C2B CMB HMB1 150.000 20.0 6 +1FH const_7 CMB C2B C3B CAB 0.000 0.0 1 +1FH sp2_sp2_6 C4B C3B CAB CBB 180.000 5.0 2 +1FH sp2_sp2_7 C3B CAB CBB HBB1 180.000 5.0 2 +1FH sp3_sp3_2 C1C C2C CMC HMC1 180.000 10.0 3 +1FH sp3_sp3_3 CMC C2C C3C CAC 60.000 10.0 3 +1FH sp2_sp2_8 CHC C1C NC C4C 180.000 5.0 1 +1FH sp2_sp2_9 CHD C4C NC C1C 180.000 5.0 1 +1FH sp2_sp3_7 CBC CAC C3C C4C 0.000 20.0 6 +1FH sp2_sp2_10 C3C CAC CBC HBC1 180.000 5.0 2 +1FH sp2_sp3_8 C1D C2D CMD HMD1 150.000 20.0 6 +1FH const_8 CMD C2D C3D CAD 0.000 0.0 1 +1FH sp2_sp3_9 C4D C3D CAD CBD -90.000 20.0 6 +1FH sp3_sp3_4 C3D CAD CBD CGD 180.000 10.0 3 +1FH sp2_sp3_10 O1D CGD CBD CAD 120.000 20.0 6 +1FH const_9 CHD C1D ND C4D 180.000 0.0 1 +1FH const_10 CHA C4D ND C1D 180.000 0.0 1 +1FH const_11 CE1 CD1 CG CHC 180.000 0.0 1 +1FH const_12 CE2 CD2 CG CHC 180.000 0.0 1 +1FH const_13 CG CD1 CE1 CZ 0.000 0.0 1 +1FH const_14 CG CD2 CE2 CZ 0.000 0.0 1 +1FH const_15 CD1 CE1 CZ CE2 0.000 0.0 1 +1FH const_16 CD2 CE2 CZ CE1 0.000 0.0 1 +1FH const_17 CHA C1A C2A CAA 0.000 0.0 1 +1FH sp2_sp2_11 NA C1A CHA C4D 0.000 5.0 2 +1FH sp2_sp2_12 ND C4D CHA C1A 0.000 5.0 2 +1FH const_18 CAD C3D C4D CHA 0.000 0.0 1 +1FH const_19 CHB C1B C2B CMB 0.000 0.0 1 +1FH sp2_sp2_13 NB C1B CHB C4A 0.000 5.0 2 +1FH sp2_sp2_14 NA C4A CHB C1B 0.000 5.0 2 +1FH const_20 CMA C3A C4A CHB 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -557,109 +644,157 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1FH chir_01 C2C C1C CMC C3C positiv -1FH chir_02 C3C C4C C2C CAC positiv -1FH chir_03 FE NC NA NB cross2 +1FH chir_1 C2C C1C C3C CMC negative +1FH chir_2 C3C C4C C2C CAC positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1FH plan-1 NA 0.020 -1FH plan-1 FE 0.020 -1FH plan-1 C1A 0.020 -1FH plan-1 C4A 0.020 -1FH plan-1 C2A 0.020 -1FH plan-1 C3A 0.020 -1FH plan-1 CHA 0.020 -1FH plan-1 CHB 0.020 -1FH plan-1 CAA 0.020 -1FH plan-1 CMA 0.020 -1FH plan-1 HHA 0.020 -1FH plan-1 HHB 0.020 -1FH plan-2 NB 0.020 -1FH plan-2 FE 0.020 -1FH plan-2 C1B 0.020 -1FH plan-2 C4B 0.020 -1FH plan-2 C2B 0.020 -1FH plan-2 C3B 0.020 -1FH plan-2 CHB 0.020 -1FH plan-2 CHC 0.020 -1FH plan-2 CMB 0.020 -1FH plan-2 CAB 0.020 -1FH plan-2 HHB 0.020 -1FH plan-2 HAB 0.020 -1FH plan-3 NC 0.020 -1FH plan-3 FE 0.020 -1FH plan-3 C1C 0.020 -1FH plan-3 C4C 0.020 -1FH plan-4 ND 0.020 -1FH plan-4 FE 0.020 -1FH plan-4 C4D 0.020 -1FH plan-4 C1D 0.020 -1FH plan-4 C2D 0.020 -1FH plan-4 C3D 0.020 -1FH plan-4 CHA 0.020 -1FH plan-4 CHD 0.020 -1FH plan-4 CMD 0.020 -1FH plan-4 CAD 0.020 -1FH plan-4 HHA 0.020 -1FH plan-4 HHD 0.020 -1FH plan-5 CHA 0.020 -1FH plan-5 C1A 0.020 -1FH plan-5 C4D 0.020 -1FH plan-5 HHA 0.020 -1FH plan-6 CHB 0.020 -1FH plan-6 C1B 0.020 -1FH plan-6 C4A 0.020 -1FH plan-6 HHB 0.020 -1FH plan-7 C1C 0.020 -1FH plan-7 NC 0.020 -1FH plan-7 CHC 0.020 -1FH plan-7 C2C 0.020 -1FH plan-8 CHC 0.020 -1FH plan-8 C1C 0.020 -1FH plan-8 C4B 0.020 -1FH plan-8 CG 0.020 -1FH plan-9 CHD 0.020 -1FH plan-9 C1D 0.020 -1FH plan-9 C4C 0.020 -1FH plan-9 HHD 0.020 -1FH plan-10 C4C 0.020 -1FH plan-10 NC 0.020 -1FH plan-10 CHD 0.020 -1FH plan-10 C3C 0.020 -1FH plan-10 HHD 0.020 -1FH plan-11 CGA 0.020 -1FH plan-11 CBA 0.020 -1FH plan-11 O1A 0.020 -1FH plan-11 O2A 0.020 -1FH plan-12 CAB 0.020 -1FH plan-12 C3B 0.020 -1FH plan-12 CBB 0.020 -1FH plan-12 HAB 0.020 -1FH plan-12 HBB1 0.020 -1FH plan-12 HBB2 0.020 -1FH plan-13 CAC 0.020 -1FH plan-13 C3C 0.020 -1FH plan-13 CBC 0.020 -1FH plan-13 HAC 0.020 -1FH plan-13 HBC1 0.020 -1FH plan-13 HBC2 0.020 -1FH plan-14 CGD 0.020 -1FH plan-14 CBD 0.020 -1FH plan-14 O1D 0.020 -1FH plan-14 O2D 0.020 -1FH plan-15 CG 0.020 -1FH plan-15 CHC 0.020 -1FH plan-15 CD1 0.020 -1FH plan-15 CD2 0.020 -1FH plan-15 CE1 0.020 -1FH plan-15 CE2 0.020 -1FH plan-15 CZ 0.020 -1FH plan-15 HD1 0.020 -1FH plan-15 HD2 0.020 -1FH plan-15 HE1 0.020 -1FH plan-15 HE2 0.020 -1FH plan-15 HZ 0.020 +1FH plan-17 FE 0.060 +1FH plan-17 NA 0.060 +1FH plan-17 C1A 0.060 +1FH plan-17 C4A 0.060 +1FH plan-18 FE 0.060 +1FH plan-18 NB 0.060 +1FH plan-18 C1B 0.060 +1FH plan-18 C4B 0.060 +1FH plan-19 FE 0.060 +1FH plan-19 NC 0.060 +1FH plan-19 C1C 0.060 +1FH plan-19 C4C 0.060 +1FH plan-20 FE 0.060 +1FH plan-20 ND 0.060 +1FH plan-20 C4D 0.060 +1FH plan-20 C1D 0.060 +1FH plan-1 C1A 0.020 +1FH plan-1 C2A 0.020 +1FH plan-1 C3A 0.020 +1FH plan-1 C4A 0.020 +1FH plan-1 CAA 0.020 +1FH plan-1 CHA 0.020 +1FH plan-1 CHB 0.020 +1FH plan-1 CMA 0.020 +1FH plan-1 NA 0.020 +1FH plan-2 C1B 0.020 +1FH plan-2 C2B 0.020 +1FH plan-2 C3B 0.020 +1FH plan-2 C4B 0.020 +1FH plan-2 CAB 0.020 +1FH plan-2 CHB 0.020 +1FH plan-2 CHC 0.020 +1FH plan-2 CMB 0.020 +1FH plan-2 NB 0.020 +1FH plan-3 C1D 0.020 +1FH plan-3 C2D 0.020 +1FH plan-3 C3D 0.020 +1FH plan-3 C4D 0.020 +1FH plan-3 CAD 0.020 +1FH plan-3 CHA 0.020 +1FH plan-3 CHD 0.020 +1FH plan-3 CMD 0.020 +1FH plan-3 ND 0.020 +1FH plan-4 CD1 0.020 +1FH plan-4 CD2 0.020 +1FH plan-4 CE1 0.020 +1FH plan-4 CE2 0.020 +1FH plan-4 CG 0.020 +1FH plan-4 CHC 0.020 +1FH plan-4 CZ 0.020 +1FH plan-4 HD1 0.020 +1FH plan-4 HD2 0.020 +1FH plan-4 HE1 0.020 +1FH plan-4 HE2 0.020 +1FH plan-4 HZ 0.020 +1FH plan-5 C1A 0.020 +1FH plan-5 C4D 0.020 +1FH plan-5 CHA 0.020 +1FH plan-5 HHA 0.020 +1FH plan-6 C1B 0.020 +1FH plan-6 C4A 0.020 +1FH plan-6 CHB 0.020 +1FH plan-6 HHB 0.020 +1FH plan-7 C1C 0.020 +1FH plan-7 C2C 0.020 +1FH plan-7 CHC 0.020 +1FH plan-7 NC 0.020 +1FH plan-8 C1C 0.020 +1FH plan-8 C4B 0.020 +1FH plan-8 CG 0.020 +1FH plan-8 CHC 0.020 +1FH plan-9 C1D 0.020 +1FH plan-9 C4C 0.020 +1FH plan-9 CHD 0.020 +1FH plan-9 HHD 0.020 +1FH plan-10 C3C 0.020 +1FH plan-10 C4C 0.020 +1FH plan-10 CHD 0.020 +1FH plan-10 NC 0.020 +1FH plan-11 CBA 0.020 +1FH plan-11 CGA 0.020 +1FH plan-11 O1A 0.020 +1FH plan-11 O2A 0.020 +1FH plan-12 C3B 0.020 +1FH plan-12 CAB 0.020 +1FH plan-12 CBB 0.020 +1FH plan-12 HAB 0.020 +1FH plan-13 CAB 0.020 +1FH plan-13 CBB 0.020 +1FH plan-13 HBB1 0.020 +1FH plan-13 HBB2 0.020 +1FH plan-14 C3C 0.020 +1FH plan-14 CAC 0.020 +1FH plan-14 CBC 0.020 +1FH plan-14 HAC 0.020 +1FH plan-15 CAC 0.020 +1FH plan-15 CBC 0.020 +1FH plan-15 HBC1 0.020 +1FH plan-15 HBC2 0.020 +1FH plan-16 CBD 0.020 +1FH plan-16 CGD 0.020 +1FH plan-16 O1D 0.020 +1FH plan-16 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1FH ring-1 NA YES +1FH ring-1 C1A YES +1FH ring-1 C4A YES +1FH ring-1 C2A YES +1FH ring-1 C3A YES +1FH ring-2 NC NO +1FH ring-2 C1C NO +1FH ring-2 C4C NO +1FH ring-2 C2C NO +1FH ring-2 C3C NO +1FH ring-3 NB YES +1FH ring-3 C1B YES +1FH ring-3 C4B YES +1FH ring-3 C2B YES +1FH ring-3 C3B YES +1FH ring-4 ND YES +1FH ring-4 C4D YES +1FH ring-4 C1D YES +1FH ring-4 C2D YES +1FH ring-4 C3D YES +1FH ring-5 CG YES +1FH ring-5 CD1 YES +1FH ring-5 CD2 YES +1FH ring-5 CE1 YES +1FH ring-5 CE2 YES +1FH ring-5 CZ YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1FH acedrg 311 'dictionary generator' +1FH 'acedrg_database' 12 'data source' +1FH rdkit 2019.09.1 'Chemoinformatics tool' +1FH servalcat 0.4.93 'optimization tool' +1FH metalCoord 0.1.63 'metal coordination analysis' diff --git a/1/1MK.cif b/1/1MK.cif index 43058201a..ea59e4399 100644 --- a/1/1MK.cif +++ b/1/1MK.cif @@ -7,138 +7,195 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1MK 1MK 'chlorido(eta-6-p-cymene)(N-fluorophe' NON-POLYMER 51 28 . +1MK 1MK chlorido(eta-6-p-cymene)(N-fluorophenyl-2-pyridinecarbothioamide)osmium(II) NON-POLYMER 50 27 . data_comp_1MK loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1MK C1 C CR16 0 -26.233 -52.150 37.470 -1MK C2 C CR16 0.000 -27.531 -52.573 37.727 -1MK C3 C CR16 0.000 -28.351 -51.787 38.528 -1MK C4 C CR16 0.000 -27.835 -50.586 39.053 -1MK C5 C CR56 0.000 -26.528 -50.215 38.762 -1MK C6 C CR5 0.000 -25.919 -48.957 39.290 -1MK N1 N N 0.000 -25.710 -50.988 37.966 -1MK C7 C CR6 0.000 -26.469 -46.603 39.946 -1MK S1 S S 0.000 -24.160 -48.880 39.301 -1MK OS1 OS OS 0.000 -23.708 -50.434 37.514 -1MK C8 C CR16 0.000 -26.530 -45.617 38.970 -1MK C9 C CR16 0.000 -26.262 -44.293 39.297 -1MK C10 C CR6 0.000 -25.951 -43.960 40.610 -1MK C11 C CR16 0.000 -25.900 -44.949 41.585 -1MK C12 C CR16 0.000 -26.165 -46.275 41.249 -1MK C13 C CR6 0.000 -22.253 -51.225 39.032 -1MK C14 C CH1 0.000 -21.673 -49.993 38.432 -1MK C15 C CH1 0.000 -21.558 -49.979 37.045 -1MK C16 C CR6 0.000 -22.010 -51.049 36.155 -1MK C17 C CH1 0.000 -22.576 -52.217 36.760 -1MK N2 N NH2 0.000 -26.746 -47.980 39.623 -1MK C18 C CH1 0.000 -22.710 -52.327 38.170 -1MK C19 C CH3 0.000 -22.372 -51.177 40.532 -1MK C20 C CH2 0.000 -21.842 -50.839 34.657 -1MK C21 C CH3 0.000 -20.371 -50.581 34.330 -1MK C22 C CH3 0.000 -22.453 -51.896 33.733 -1MK F1 F F 0.000 -25.703 -42.649 40.885 -1MK H1 H H 0.000 -25.605 -52.770 36.847 -1MK H2 H H 0.000 -27.898 -53.499 37.310 -1MK H3 H H 0.000 -29.365 -52.091 38.744 -1MK H4 H H 0.000 -28.452 -49.957 39.678 -1MK H5 H H 0.000 -26.786 -45.880 37.954 -1MK H6 H H 0.000 -26.295 -43.528 38.536 -1MK H7 H H 0.000 -25.655 -44.689 42.604 -1MK H8 H H 0.000 -26.132 -47.043 42.008 -1MK H12 H H 0.000 -27.712 -48.236 39.656 -1MK H14 H H 0.000 -21.490 -51.652 40.986 -1MK H15 H H 0.000 -22.434 -50.129 40.861 -1MK H16 H H 0.000 -23.279 -51.715 40.845 -1MK H17 H H 0.000 -22.368 -49.901 34.425 -1MK H18 H H 0.000 -20.257 -50.430 33.246 -1MK H19 H H 0.000 -20.029 -49.682 34.863 -1MK H20 H H 0.000 -19.768 -51.446 34.645 -1MK H21 H H 0.000 -22.260 -51.623 32.685 -1MK H22 H H 0.000 -22.000 -52.875 33.946 -1MK H23 H H 0.000 -23.538 -51.949 33.904 -1MK H201 H H 0.000 -21.359 -49.157 39.039 -1MK H211 H H 0.000 -21.100 -49.112 36.591 -1MK H221 H H 0.000 -22.908 -53.031 36.132 -1MK H231 H H 0.000 -23.145 -53.214 38.607 -1MK CL1 CL CL 0.000 -24.237 -51.616 35.662 +1MK OS1 OS1 OS OS 1.00 -23.463 -50.840 37.701 +1MK C1 C1 C CR16 0 -26.319 -52.344 37.778 +1MK C2 C2 C CR16 0 -27.668 -52.594 37.865 +1MK C3 C3 C CR16 0 -28.485 -51.602 38.344 +1MK C4 C4 C CR16 0 -27.933 -50.393 38.713 +1MK C5 C5 C CR6 0 -26.554 -50.219 38.606 +1MK C6 C6 C C 0 -25.840 -48.942 38.972 +1MK N1 N1 N NRD6 1 -25.753 -51.184 38.127 +1MK C7 C7 C CR6 0 -26.403 -46.521 39.689 +1MK S1 S1 S S1 0 -24.178 -49.096 39.142 +1MK C8 C8 C CR16 0 -27.334 -45.529 39.390 +1MK C9 C9 C CR16 0 -27.226 -44.263 39.941 +1MK C10 C10 C CR6 0 -26.205 -44.013 40.810 +1MK C11 C11 C CR16 0 -25.282 -44.959 41.152 +1MK C12 C12 C CR16 0 -25.390 -46.224 40.596 +1MK C13 C13 C CR6 0 -21.811 -51.367 39.033 +1MK C14 C14 C CR16 0 -21.582 -50.128 38.466 +1MK C15 C15 C CR16 0 -21.569 -49.954 37.092 +1MK C16 C16 C CR6 0 -21.788 -51.021 36.227 +1MK C17 C17 C CR16 0 -22.011 -52.269 36.805 +1MK N2 N2 N NH1 0 -26.583 -47.806 39.094 +1MK C18 C18 C CR16 0 -22.022 -52.433 38.179 +1MK C19 C19 C CH3 0 -21.822 -51.552 40.533 +1MK C20 C20 C CH1 0 -21.764 -50.810 34.706 +1MK C21 C21 C CH3 0 -20.509 -51.431 34.072 +1MK C22 C22 C CH3 0 -23.041 -51.256 33.974 +1MK F1 F1 F F 0 -26.101 -42.771 41.359 +1MK CL1 CL1 CL CL -1 -23.991 -48.688 36.413 +1MK H1 H1 H H 0 -25.758 -53.027 37.447 +1MK H2 H2 H H 0 -28.021 -53.428 37.604 +1MK H3 H3 H H 0 -29.415 -51.744 38.417 +1MK H4 H4 H H 0 -28.477 -49.715 39.047 +1MK H5 H5 H H 0 -28.030 -45.708 38.784 +1MK H6 H6 H H 0 -27.847 -43.591 39.724 +1MK H7 H7 H H 0 -24.589 -44.759 41.755 +1MK H8 H8 H H 0 -24.761 -46.880 40.826 +1MK H201 H201 H H 0 -21.434 -49.384 39.028 +1MK H211 H211 H H 0 -21.411 -49.094 36.738 +1MK H221 H221 H H 0 -22.158 -53.019 36.251 +1MK H12 H12 H H 0 -27.331 -47.830 38.642 +1MK H231 H231 H H 0 -22.179 -53.290 38.543 +1MK H14 H14 H H 0 -22.431 -52.272 40.772 +1MK H15 H15 H H 0 -22.115 -50.731 40.965 +1MK H16 H16 H H 0 -20.927 -51.774 40.840 +1MK H17 H17 H H 0 -21.692 -49.829 34.568 +1MK H18 H18 H H 0 -20.440 -51.156 33.141 +1MK H19 H19 H H 0 -20.561 -52.401 34.120 +1MK H20 H20 H H 0 -19.721 -51.128 34.554 +1MK H21 H21 H H 0 -23.816 -50.857 34.405 +1MK H22 H22 H H 0 -23.120 -52.225 34.007 +1MK H23 H23 H H 0 -23.007 -50.967 33.046 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1MK C1 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +1MK C2 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +1MK C3 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +1MK C4 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +1MK C5 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CNS){1|C<3>,2|H<1>} +1MK C6 C(C[6a]C[6a]N[6a])(NC[6a]H)(S) +1MK N1 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +1MK C7 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|H<1>} +1MK S1 S(CC[6a]N) +1MK C8 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +1MK C9 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +1MK C10 C[6a](C[6a]C[6a]H)2(F){1|C<3>,2|H<1>} +1MK C11 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +1MK C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +1MK C13 C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,2|H<1>} +1MK C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +1MK C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +1MK C16 C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>} +1MK C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +1MK N2 N(C[6a]C[6a]2)(CC[6a]S)(H) +1MK C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +1MK C19 C(C[6a]C[6a]2)(H)3 +1MK C20 C(C[6a]C[6a]2)(CH3)2(H) +1MK C21 C(CC[6a]CH)(H)3 +1MK C22 C(CC[6a]CH)(H)3 +1MK F1 F(C[6a]C[6a]2) +1MK CL1 Cl +1MK H1 H(C[6a]C[6a]N[6a]) +1MK H2 H(C[6a]C[6a]2) +1MK H3 H(C[6a]C[6a]2) +1MK H4 H(C[6a]C[6a]2) +1MK H5 H(C[6a]C[6a]2) +1MK H6 H(C[6a]C[6a]2) +1MK H7 H(C[6a]C[6a]2) +1MK H8 H(C[6a]C[6a]2) +1MK H201 H(C[6a]C[6a]2) +1MK H211 H(C[6a]C[6a]2) +1MK H221 H(C[6a]C[6a]2) +1MK H12 H(NC[6a]C) +1MK H231 H(C[6a]C[6a]2) +1MK H14 H(CC[6a]HH) +1MK H15 H(CC[6a]HH) +1MK H16 H(CC[6a]HH) +1MK H17 H(CC[6a]CC) +1MK H18 H(CCHH) +1MK H19 H(CCHH) +1MK H20 H(CCHH) +1MK H21 H(CCHH) +1MK H22 H(CCHH) +1MK H23 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1MK C1 C2 DOUB 1.377 0.020 1.377 0.020 -1MK C1 N1 SING 1.343 0.010 1.343 0.010 -1MK C1 H1 SING 1.082 0.013 0.940 0.015 -1MK C2 C3 SING 1.373 0.020 1.373 0.020 -1MK C2 H2 SING 1.082 0.013 0.945 0.020 -1MK C3 C4 DOUB 1.379 0.020 1.379 0.020 -1MK C3 H3 SING 1.082 0.013 0.958 0.020 -1MK C4 C5 SING 1.385 0.018 1.385 0.018 -1MK C4 H4 SING 1.082 0.013 0.946 0.020 -1MK C5 C6 SING 1.425 0.020 1.425 0.020 -1MK C5 N1 DOUB 1.376 0.020 1.376 0.020 -1MK C6 S1 DOUB 1.734 0.020 1.734 0.020 -1MK C6 N2 SING 1.358 0.020 1.358 0.020 -1MK N1 OS1 SING 2.088 0.020 2.088 0.020 -1MK C7 C8 DOUB 1.387 0.014 1.387 0.014 -1MK C7 C12 SING 1.387 0.014 1.387 0.014 -1MK C7 N2 SING 1.427 0.020 1.427 0.020 -1MK OS1 C13 SING 2.228 0.020 2.228 0.020 -1MK OS1 C16 SING 2.228 0.020 2.228 0.020 -1MK C8 C9 SING 1.380 0.020 1.380 0.020 -1MK C8 H5 SING 1.082 0.013 0.951 0.020 -1MK C9 C10 DOUB 1.367 0.013 1.367 0.013 -1MK C9 H6 SING 1.082 0.013 0.942 0.019 -1MK C10 C11 SING 1.367 0.013 1.367 0.013 -1MK C10 F1 SING 1.361 0.013 1.361 0.013 -1MK C11 C12 DOUB 1.384 0.010 1.384 0.010 -1MK C11 H7 SING 1.082 0.013 0.942 0.019 -1MK C12 H8 SING 1.082 0.013 0.951 0.020 -1MK C13 C14 SING 1.423 0.014 1.423 0.014 -1MK C13 C18 DOUB 1.423 0.014 1.423 0.014 -1MK C13 C19 SING 1.506 0.016 1.506 0.016 -1MK C14 C15 DOUB 1.417 0.015 1.417 0.015 -1MK C15 C16 SING 1.423 0.014 1.423 0.014 -1MK C16 C17 DOUB 1.423 0.014 1.423 0.014 -1MK C16 C20 SING 1.508 0.010 1.508 0.010 -1MK C17 C18 SING 1.417 0.015 1.417 0.015 -1MK N2 H12 SING 1.016 0.010 0.883 0.020 -1MK C19 H14 SING 1.089 0.010 0.976 0.011 -1MK C19 H15 SING 1.089 0.010 0.976 0.011 -1MK C19 H16 SING 1.089 0.010 0.976 0.011 -1MK C20 C21 SING 1.526 0.019 1.526 0.019 -1MK C20 C22 SING 1.526 0.019 1.526 0.019 -1MK C20 H17 SING 1.089 0.010 0.999 0.013 -1MK C21 H18 SING 1.089 0.010 0.974 0.020 -1MK C21 H19 SING 1.089 0.010 0.974 0.020 -1MK C21 H20 SING 1.089 0.010 0.974 0.020 -1MK C22 H21 SING 1.089 0.010 0.974 0.020 -1MK C22 H22 SING 1.089 0.010 0.974 0.020 -1MK C22 H23 SING 1.089 0.010 0.974 0.020 -1MK C14 H201 SING 1.089 0.010 0.973 0.020 -1MK C15 H211 SING 1.089 0.010 0.973 0.020 -1MK C17 H221 SING 1.089 0.010 0.973 0.020 -1MK C18 H231 SING 1.089 0.010 0.973 0.020 -1MK OS1 CL1 SING 2.411 0.020 2.411 0.020 -1MK OS1 C14 SING 2.199 0.020 2.199 0.020 -1MK OS1 C15 SING 2.199 0.020 2.199 0.020 -1MK OS1 C17 SING 2.199 0.020 2.199 0.020 -1MK OS1 C18 SING 2.199 0.020 2.199 0.020 -1MK S1 OS1 SING 2.661 0.020 2.661 0.020 +1MK N1 OS1 SINGLE n 2.15 0.2 2.15 0.2 +1MK OS1 C13 SINGLE n 2.17 0.2 2.17 0.2 +1MK OS1 C16 SINGLE n 2.17 0.2 2.17 0.2 +1MK OS1 CL1 SINGLE n 2.46 0.2 2.46 0.2 +1MK OS1 C14 SINGLE n 2.17 0.2 2.17 0.2 +1MK OS1 C15 SINGLE n 2.17 0.2 2.17 0.2 +1MK OS1 C17 SINGLE n 2.17 0.2 2.17 0.2 +1MK OS1 C18 SINGLE n 2.17 0.2 2.17 0.2 +1MK S1 OS1 SINGLE n 2.49 0.2 2.49 0.2 +1MK C1 C2 DOUBLE y 1.376 0.0147 1.376 0.0147 +1MK C1 N1 SINGLE y 1.338 0.0108 1.338 0.0108 +1MK C2 C3 SINGLE y 1.373 0.0140 1.373 0.0140 +1MK C3 C4 DOUBLE y 1.380 0.0102 1.380 0.0102 +1MK C4 C5 SINGLE y 1.389 0.0100 1.389 0.0100 +1MK C5 C6 SINGLE n 1.499 0.0100 1.499 0.0100 +1MK C5 N1 DOUBLE y 1.340 0.0103 1.340 0.0103 +1MK C6 S1 DOUBLE n 1.674 0.0190 1.674 0.0190 +1MK C6 N2 SINGLE n 1.341 0.0142 1.341 0.0142 +1MK C7 C8 DOUBLE y 1.388 0.0100 1.388 0.0100 +1MK C7 C12 SINGLE y 1.388 0.0100 1.388 0.0100 +1MK C7 N2 SINGLE n 1.417 0.0106 1.417 0.0106 +1MK C8 C9 SINGLE y 1.385 0.0100 1.385 0.0100 +1MK C9 C10 DOUBLE y 1.367 0.0110 1.367 0.0110 +1MK C10 C11 SINGLE y 1.367 0.0110 1.367 0.0110 +1MK C10 F1 SINGLE n 1.361 0.0124 1.361 0.0124 +1MK C11 C12 DOUBLE y 1.385 0.0100 1.385 0.0100 +1MK C13 C14 DOUBLE y 1.382 0.0140 1.382 0.0140 +1MK C13 C18 SINGLE y 1.382 0.0140 1.382 0.0140 +1MK C13 C19 SINGLE n 1.505 0.0200 1.505 0.0200 +1MK C14 C15 SINGLE y 1.384 0.0132 1.384 0.0132 +1MK C15 C16 DOUBLE y 1.387 0.0120 1.387 0.0120 +1MK C16 C17 SINGLE y 1.387 0.0120 1.387 0.0120 +1MK C16 C20 SINGLE n 1.523 0.0118 1.523 0.0118 +1MK C17 C18 DOUBLE y 1.384 0.0132 1.384 0.0132 +1MK C20 C21 SINGLE n 1.526 0.0144 1.526 0.0144 +1MK C20 C22 SINGLE n 1.526 0.0144 1.526 0.0144 +1MK C1 H1 SINGLE n 1.085 0.0150 0.944 0.0200 +1MK C2 H2 SINGLE n 1.085 0.0150 0.943 0.0187 +1MK C3 H3 SINGLE n 1.085 0.0150 0.943 0.0195 +1MK C4 H4 SINGLE n 1.085 0.0150 0.933 0.0200 +1MK C8 H5 SINGLE n 1.085 0.0150 0.940 0.0138 +1MK C9 H6 SINGLE n 1.085 0.0150 0.940 0.0139 +1MK C11 H7 SINGLE n 1.085 0.0150 0.940 0.0139 +1MK C12 H8 SINGLE n 1.085 0.0150 0.940 0.0138 +1MK C14 H201 SINGLE n 1.085 0.0150 0.944 0.0143 +1MK C15 H211 SINGLE n 1.085 0.0150 0.944 0.0143 +1MK C17 H221 SINGLE n 1.085 0.0150 0.944 0.0143 +1MK N2 H12 SINGLE n 1.013 0.0120 0.879 0.0200 +1MK C18 H231 SINGLE n 1.085 0.0150 0.944 0.0143 +1MK C19 H14 SINGLE n 1.092 0.0100 0.972 0.0144 +1MK C19 H15 SINGLE n 1.092 0.0100 0.972 0.0144 +1MK C19 H16 SINGLE n 1.092 0.0100 0.972 0.0144 +1MK C20 H17 SINGLE n 1.092 0.0100 0.993 0.0145 +1MK C21 H18 SINGLE n 1.092 0.0100 0.972 0.0148 +1MK C21 H19 SINGLE n 1.092 0.0100 0.972 0.0148 +1MK C21 H20 SINGLE n 1.092 0.0100 0.972 0.0148 +1MK C22 H21 SINGLE n 1.092 0.0100 0.972 0.0148 +1MK C22 H22 SINGLE n 1.092 0.0100 0.972 0.0148 +1MK C22 H23 SINGLE n 1.092 0.0100 0.972 0.0148 loop_ _chem_comp_angle.comp_id @@ -147,289 +204,91 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1MK C2 C1 N1 121.703 0.70 -1MK C2 C1 H1 119.376 0.85 -1MK N1 C1 H1 118.921 0.37 -1MK C1 C2 C3 119.244 1.43 -1MK C1 C2 H2 120.204 0.71 -1MK C3 C2 H2 120.552 1.02 -1MK C2 C3 C4 119.453 1.22 -1MK C2 C3 H3 120.534 0.98 -1MK C4 C3 H3 120.013 1.05 -1MK C3 C4 C5 119.277 1.10 -1MK C3 C4 H4 120.552 1.05 -1MK C5 C4 H4 120.170 0.97 -1MK C4 C5 C6 129.125 0.48 -1MK C4 C5 N1 121.393 0.62 -1MK C6 C5 N1 109.482 2.67 -1MK C5 C6 S1 109.011 2.88 -1MK C5 C6 N2 125.897 3.00 -1MK S1 C6 N2 125.092 2.99 -1MK C1 N1 C5 118.930 1.15 -1MK C1 N1 OS1 133.901 3.00 -1MK C5 N1 OS1 107.169 3.00 -1MK C8 C7 C12 119.249 1.06 -1MK C8 C7 N2 120.376 3.00 -1MK C12 C7 N2 120.376 3.00 -1MK C6 S1 OS1 107.169 0.18 -1MK N1 OS1 C13 67.793 3.00 -1MK N1 OS1 C13 81.793 3.00 -1MK N1 OS1 C13 120.000 3.00 -1MK N1 OS1 C13 135.586 3.00 -1MK N1 OS1 C13 139.107 3.00 -1MK N1 OS1 C16 67.793 3.00 -1MK N1 OS1 C16 81.793 3.00 -1MK N1 OS1 C16 120.000 3.00 -1MK N1 OS1 C16 135.586 3.00 -1MK N1 OS1 C16 139.107 3.00 -1MK N1 OS1 CL1 67.793 3.00 -1MK N1 OS1 CL1 81.793 3.00 -1MK N1 OS1 CL1 120.000 3.00 -1MK N1 OS1 CL1 135.586 3.00 -1MK N1 OS1 CL1 139.107 3.00 -1MK N1 OS1 C14 67.793 3.00 -1MK N1 OS1 C14 81.793 3.00 -1MK N1 OS1 C14 120.000 3.00 -1MK N1 OS1 C14 135.586 3.00 -1MK N1 OS1 C14 139.107 3.00 -1MK N1 OS1 C15 67.793 3.00 -1MK N1 OS1 C15 81.793 3.00 -1MK N1 OS1 C15 120.000 3.00 -1MK N1 OS1 C15 135.586 3.00 -1MK N1 OS1 C15 139.107 3.00 -1MK N1 OS1 C17 67.793 3.00 -1MK N1 OS1 C17 81.793 3.00 -1MK N1 OS1 C17 120.000 3.00 -1MK N1 OS1 C17 135.586 3.00 -1MK N1 OS1 C17 139.107 3.00 -1MK N1 OS1 C18 67.793 3.00 -1MK N1 OS1 C18 81.793 3.00 -1MK N1 OS1 C18 120.000 3.00 -1MK N1 OS1 C18 135.586 3.00 -1MK N1 OS1 C18 139.107 3.00 -1MK N1 OS1 S1 67.793 3.00 -1MK N1 OS1 S1 81.793 3.00 -1MK N1 OS1 S1 120.000 3.00 -1MK N1 OS1 S1 135.586 3.00 -1MK N1 OS1 S1 139.107 3.00 -1MK C13 OS1 C16 67.793 3.00 -1MK C13 OS1 C16 81.793 3.00 -1MK C13 OS1 C16 120.000 3.00 -1MK C13 OS1 C16 135.586 3.00 -1MK C13 OS1 C16 139.107 3.00 -1MK C13 OS1 CL1 67.793 3.00 -1MK C13 OS1 CL1 81.793 3.00 -1MK C13 OS1 CL1 120.000 3.00 -1MK C13 OS1 CL1 135.586 3.00 -1MK C13 OS1 CL1 139.107 3.00 -1MK C13 OS1 C14 67.793 3.00 -1MK C13 OS1 C14 81.793 3.00 -1MK C13 OS1 C14 120.000 3.00 -1MK C13 OS1 C14 135.586 3.00 -1MK C13 OS1 C14 139.107 3.00 -1MK C13 OS1 C15 67.793 3.00 -1MK C13 OS1 C15 81.793 3.00 -1MK C13 OS1 C15 120.000 3.00 -1MK C13 OS1 C15 135.586 3.00 -1MK C13 OS1 C15 139.107 3.00 -1MK C13 OS1 C17 67.793 3.00 -1MK C13 OS1 C17 81.793 3.00 -1MK C13 OS1 C17 120.000 3.00 -1MK C13 OS1 C17 135.586 3.00 -1MK C13 OS1 C17 139.107 3.00 -1MK C13 OS1 C18 67.793 3.00 -1MK C13 OS1 C18 81.793 3.00 -1MK C13 OS1 C18 120.000 3.00 -1MK C13 OS1 C18 135.586 3.00 -1MK C13 OS1 C18 139.107 3.00 -1MK C13 OS1 S1 67.793 3.00 -1MK C13 OS1 S1 81.793 3.00 -1MK C13 OS1 S1 120.000 3.00 -1MK C13 OS1 S1 135.586 3.00 -1MK C13 OS1 S1 139.107 3.00 -1MK C16 OS1 CL1 67.793 3.00 -1MK C16 OS1 CL1 81.793 3.00 -1MK C16 OS1 CL1 120.000 3.00 -1MK C16 OS1 CL1 135.586 3.00 -1MK C16 OS1 CL1 139.107 3.00 -1MK C16 OS1 C14 67.793 3.00 -1MK C16 OS1 C14 81.793 3.00 -1MK C16 OS1 C14 120.000 3.00 -1MK C16 OS1 C14 135.586 3.00 -1MK C16 OS1 C14 139.107 3.00 -1MK C16 OS1 C15 67.793 3.00 -1MK C16 OS1 C15 81.793 3.00 -1MK C16 OS1 C15 120.000 3.00 -1MK C16 OS1 C15 135.586 3.00 -1MK C16 OS1 C15 139.107 3.00 -1MK C16 OS1 C17 67.793 3.00 -1MK C16 OS1 C17 81.793 3.00 -1MK C16 OS1 C17 120.000 3.00 -1MK C16 OS1 C17 135.586 3.00 -1MK C16 OS1 C17 139.107 3.00 -1MK C16 OS1 C18 67.793 3.00 -1MK C16 OS1 C18 81.793 3.00 -1MK C16 OS1 C18 120.000 3.00 -1MK C16 OS1 C18 135.586 3.00 -1MK C16 OS1 C18 139.107 3.00 -1MK C16 OS1 S1 67.793 3.00 -1MK C16 OS1 S1 81.793 3.00 -1MK C16 OS1 S1 120.000 3.00 -1MK C16 OS1 S1 135.586 3.00 -1MK C16 OS1 S1 139.107 3.00 -1MK CL1 OS1 C14 67.793 3.00 -1MK CL1 OS1 C14 81.793 3.00 -1MK CL1 OS1 C14 120.000 3.00 -1MK CL1 OS1 C14 135.586 3.00 -1MK CL1 OS1 C14 139.107 3.00 -1MK CL1 OS1 C15 67.793 3.00 -1MK CL1 OS1 C15 81.793 3.00 -1MK CL1 OS1 C15 120.000 3.00 -1MK CL1 OS1 C15 135.586 3.00 -1MK CL1 OS1 C15 139.107 3.00 -1MK CL1 OS1 C17 67.793 3.00 -1MK CL1 OS1 C17 81.793 3.00 -1MK CL1 OS1 C17 120.000 3.00 -1MK CL1 OS1 C17 135.586 3.00 -1MK CL1 OS1 C17 139.107 3.00 -1MK CL1 OS1 C18 67.793 3.00 -1MK CL1 OS1 C18 81.793 3.00 -1MK CL1 OS1 C18 120.000 3.00 -1MK CL1 OS1 C18 135.586 3.00 -1MK CL1 OS1 C18 139.107 3.00 -1MK CL1 OS1 S1 67.793 3.00 -1MK CL1 OS1 S1 81.793 3.00 -1MK CL1 OS1 S1 120.000 3.00 -1MK CL1 OS1 S1 135.586 3.00 -1MK CL1 OS1 S1 139.107 3.00 -1MK C14 OS1 C15 67.793 3.00 -1MK C14 OS1 C15 81.793 3.00 -1MK C14 OS1 C15 120.000 3.00 -1MK C14 OS1 C15 135.586 3.00 -1MK C14 OS1 C15 139.107 3.00 -1MK C14 OS1 C17 67.793 3.00 -1MK C14 OS1 C17 81.793 3.00 -1MK C14 OS1 C17 120.000 3.00 -1MK C14 OS1 C17 135.586 3.00 -1MK C14 OS1 C17 139.107 3.00 -1MK C14 OS1 C18 67.793 3.00 -1MK C14 OS1 C18 81.793 3.00 -1MK C14 OS1 C18 120.000 3.00 -1MK C14 OS1 C18 135.586 3.00 -1MK C14 OS1 C18 139.107 3.00 -1MK C14 OS1 S1 67.793 3.00 -1MK C14 OS1 S1 81.793 3.00 -1MK C14 OS1 S1 120.000 3.00 -1MK C14 OS1 S1 135.586 3.00 -1MK C14 OS1 S1 139.107 3.00 -1MK C15 OS1 C17 67.793 3.00 -1MK C15 OS1 C17 81.793 3.00 -1MK C15 OS1 C17 120.000 3.00 -1MK C15 OS1 C17 135.586 3.00 -1MK C15 OS1 C17 139.107 3.00 -1MK C15 OS1 C18 67.793 3.00 -1MK C15 OS1 C18 81.793 3.00 -1MK C15 OS1 C18 120.000 3.00 -1MK C15 OS1 C18 135.586 3.00 -1MK C15 OS1 C18 139.107 3.00 -1MK C15 OS1 S1 67.793 3.00 -1MK C15 OS1 S1 81.793 3.00 -1MK C15 OS1 S1 120.000 3.00 -1MK C15 OS1 S1 135.586 3.00 -1MK C15 OS1 S1 139.107 3.00 -1MK C17 OS1 C18 67.793 3.00 -1MK C17 OS1 C18 81.793 3.00 -1MK C17 OS1 C18 120.000 3.00 -1MK C17 OS1 C18 135.586 3.00 -1MK C17 OS1 C18 139.107 3.00 -1MK C17 OS1 S1 67.793 3.00 -1MK C17 OS1 S1 81.793 3.00 -1MK C17 OS1 S1 120.000 3.00 -1MK C17 OS1 S1 135.586 3.00 -1MK C17 OS1 S1 139.107 3.00 -1MK C18 OS1 S1 67.793 3.00 -1MK C18 OS1 S1 81.793 3.00 -1MK C18 OS1 S1 120.000 3.00 -1MK C18 OS1 S1 135.586 3.00 -1MK C18 OS1 S1 139.107 3.00 -1MK C7 C8 C9 120.326 0.75 -1MK C7 C8 H5 119.810 0.78 -1MK C9 C8 H5 119.865 0.68 -1MK C8 C9 C10 118.596 0.70 -1MK C8 C9 H6 120.641 0.65 -1MK C10 C9 H6 120.763 0.63 -1MK C9 C10 C11 122.908 0.82 -1MK C9 C10 F1 118.546 1.07 -1MK C11 C10 F1 118.546 1.07 -1MK C10 C11 C12 118.596 0.70 -1MK C10 C11 H7 120.763 0.63 -1MK C12 C11 H7 120.641 0.65 -1MK C7 C12 C11 120.326 0.75 -1MK C7 C12 H8 119.810 0.78 -1MK C11 C12 H8 119.865 0.68 -1MK OS1 C13 C14 60.000 1.63 -1MK OS1 C13 C18 60.000 1.63 -1MK OS1 C13 C19 128.661 3.00 -1MK C14 C13 C18 118.118 1.32 -1MK C14 C13 C19 120.824 0.88 -1MK C18 C13 C19 120.824 0.88 -1MK C13 C14 C15 120.941 1.15 -1MK C13 C14 H201 119.266 0.63 -1MK C13 C14 OS1 60.000 1.63 -1MK C15 C14 H201 119.447 0.68 -1MK C15 C14 OS1 60.000 1.63 -1MK H201 C14 OS1 124.877 3.00 -1MK C14 C15 C16 120.941 1.15 -1MK C14 C15 H211 119.447 0.68 -1MK C14 C15 OS1 60.000 1.63 -1MK C16 C15 H211 119.266 0.63 -1MK C16 C15 OS1 60.000 1.63 -1MK H211 C15 OS1 124.877 3.00 -1MK OS1 C16 C15 60.000 1.63 -1MK OS1 C16 C17 60.000 1.63 -1MK OS1 C16 C20 128.661 3.00 -1MK C15 C16 C17 118.118 1.32 -1MK C15 C16 C20 121.629 1.96 -1MK C17 C16 C20 121.629 1.96 -1MK C16 C17 C18 120.941 1.15 -1MK C16 C17 H221 119.266 0.63 -1MK C16 C17 OS1 60.000 1.63 -1MK C18 C17 H221 119.447 0.68 -1MK C18 C17 OS1 60.000 1.63 -1MK H221 C17 OS1 124.877 3.00 -1MK C6 N2 C7 127.591 1.89 -1MK C6 N2 H12 118.098 1.58 -1MK C7 N2 H12 114.311 2.93 -1MK C13 C18 C17 120.941 1.15 -1MK C13 C18 H231 119.266 0.63 -1MK C13 C18 OS1 60.000 1.63 -1MK C17 C18 H231 119.447 0.68 -1MK C17 C18 OS1 60.000 1.63 -1MK H231 C18 OS1 124.877 3.00 -1MK C13 C19 H14 109.466 0.10 -1MK C13 C19 H15 109.466 0.10 -1MK C13 C19 H16 109.466 0.10 -1MK H14 C19 H15 109.464 3.00 -1MK H14 C19 H16 109.464 3.00 -1MK H15 C19 H16 109.464 3.00 -1MK C16 C20 C21 111.623 2.69 -1MK C16 C20 C22 111.623 2.69 -1MK C16 C20 H17 107.710 1.71 -1MK C21 C20 C22 110.487 3.00 -1MK C21 C20 H17 107.669 1.77 -1MK C22 C20 H17 107.669 1.77 -1MK C20 C21 H18 109.470 3.00 -1MK C20 C21 H19 109.470 3.00 -1MK C20 C21 H20 109.470 3.00 -1MK H18 C21 H19 109.300 1.49 -1MK H18 C21 H20 109.300 1.49 -1MK H19 C21 H20 109.300 1.49 -1MK C20 C22 H21 109.470 3.00 -1MK C20 C22 H22 109.470 3.00 -1MK C20 C22 H23 109.470 3.00 -1MK H21 C22 H22 109.300 1.49 -1MK H21 C22 H23 109.300 1.49 -1MK H22 C22 H23 109.300 1.49 +1MK OS1 N1 C1 121.4515 5.0 +1MK OS1 N1 C5 121.4515 5.0 +1MK OS1 S1 C6 109.47 5.0 +1MK C2 C1 N1 123.721 1.50 +1MK C2 C1 H1 118.409 1.50 +1MK N1 C1 H1 117.870 1.50 +1MK C1 C2 C3 118.522 1.50 +1MK C1 C2 H2 120.672 1.50 +1MK C3 C2 H2 120.806 1.50 +1MK C2 C3 C4 119.140 1.50 +1MK C2 C3 H3 120.445 1.50 +1MK C4 C3 H3 120.414 1.50 +1MK C3 C4 C5 118.721 1.50 +1MK C3 C4 H4 120.640 1.50 +1MK C5 C4 H4 120.638 1.50 +1MK C4 C5 C6 121.029 1.50 +1MK C4 C5 N1 122.799 1.50 +1MK C6 C5 N1 116.172 1.50 +1MK C5 C6 S1 122.073 3.00 +1MK C5 C6 N2 114.266 1.50 +1MK S1 C6 N2 123.661 3.00 +1MK C1 N1 C5 117.097 1.50 +1MK C8 C7 C12 119.301 1.50 +1MK C8 C7 N2 120.350 3.00 +1MK C12 C7 N2 120.350 3.00 +1MK C7 C8 C9 120.280 1.50 +1MK C7 C8 H5 119.851 1.50 +1MK C9 C8 H5 119.869 1.50 +1MK C8 C9 C10 118.615 1.50 +1MK C8 C9 H6 120.656 1.50 +1MK C10 C9 H6 120.728 1.50 +1MK C9 C10 C11 122.899 1.50 +1MK C9 C10 F1 118.555 1.50 +1MK C11 C10 F1 118.555 1.50 +1MK C10 C11 C12 118.615 1.50 +1MK C10 C11 H7 120.728 1.50 +1MK C12 C11 H7 120.656 1.50 +1MK C7 C12 C11 120.280 1.50 +1MK C7 C12 H8 119.851 1.50 +1MK C11 C12 H8 119.869 1.50 +1MK C14 C13 C18 117.851 1.50 +1MK C14 C13 C19 121.074 1.75 +1MK C18 C13 C19 121.074 1.75 +1MK C13 C14 C15 121.194 1.50 +1MK C13 C14 H201 119.278 1.50 +1MK C15 C14 H201 119.528 1.50 +1MK C14 C15 C16 120.951 1.50 +1MK C14 C15 H211 119.591 1.50 +1MK C16 C15 H211 119.452 1.50 +1MK C15 C16 C17 117.870 1.50 +1MK C15 C16 C20 121.065 1.83 +1MK C17 C16 C20 121.065 1.83 +1MK C16 C17 C18 120.951 1.50 +1MK C16 C17 H221 119.452 1.50 +1MK C18 C17 H221 119.591 1.50 +1MK C6 N2 C7 128.349 3.00 +1MK C6 N2 H12 116.629 3.00 +1MK C7 N2 H12 115.022 3.00 +1MK C13 C18 C17 121.194 1.50 +1MK C13 C18 H231 119.278 1.50 +1MK C17 C18 H231 119.528 1.50 +1MK C13 C19 H14 109.565 1.50 +1MK C13 C19 H15 109.565 1.50 +1MK C13 C19 H16 109.565 1.50 +1MK H14 C19 H15 109.334 1.91 +1MK H14 C19 H16 109.334 1.91 +1MK H15 C19 H16 109.334 1.91 +1MK C16 C20 C21 111.981 3.00 +1MK C16 C20 C22 111.981 3.00 +1MK C16 C20 H17 106.823 3.00 +1MK C21 C20 C22 110.205 1.68 +1MK C21 C20 H17 107.636 1.50 +1MK C22 C20 H17 107.636 1.50 +1MK C20 C21 H18 109.530 1.50 +1MK C20 C21 H19 109.530 1.50 +1MK C20 C21 H20 109.530 1.50 +1MK H18 C21 H19 109.394 1.50 +1MK H18 C21 H20 109.394 1.50 +1MK H19 C21 H20 109.394 1.50 +1MK C20 C22 H21 109.530 1.50 +1MK C20 C22 H22 109.530 1.50 +1MK C20 C22 H23 109.530 1.50 +1MK H21 C22 H22 109.394 1.50 +1MK H21 C22 H23 109.394 1.50 +1MK H22 C22 H23 109.394 1.50 loop_ _chem_comp_tor.comp_id @@ -441,252 +300,126 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1MK P_sp2_sp2_1 C12 C7 C8 C9 0.000 10.00 2 -1MK P_sp2_sp2_2 C12 C7 C8 H5 180.000 10.00 2 -1MK P_sp2_sp2_3 N2 C7 C8 C9 180.000 10.00 2 -1MK P_sp2_sp2_4 N2 C7 C8 H5 0.000 10.00 2 -1MK P_sp2_sp2_5 C7 C8 C9 C10 0.000 10.00 2 -1MK P_sp2_sp2_6 C7 C8 C9 H6 180.000 10.00 2 -1MK P_sp2_sp2_7 H5 C8 C9 C10 180.000 10.00 2 -1MK P_sp2_sp2_8 H5 C8 C9 H6 0.000 10.00 2 -1MK P_sp2_sp2_9 C11 C10 C9 C8 0.000 10.00 2 -1MK P_sp2_sp2_10 C11 C10 C9 H6 180.000 10.00 2 -1MK P_sp2_sp2_11 F1 C10 C9 C8 180.000 10.00 2 -1MK P_sp2_sp2_12 F1 C10 C9 H6 0.000 10.00 2 -1MK P_sp2_sp2_13 C9 C10 C11 C12 0.000 10.00 2 -1MK P_sp2_sp2_14 C9 C10 C11 H7 180.000 10.00 2 -1MK P_sp2_sp2_15 F1 C10 C11 C12 180.000 10.00 2 -1MK P_sp2_sp2_16 F1 C10 C11 H7 0.000 10.00 2 -1MK P_sp2_sp2_17 C10 C11 C12 C7 0.000 10.00 2 -1MK P_sp2_sp2_18 C10 C11 C12 H8 180.000 10.00 2 -1MK P_sp2_sp2_19 H7 C11 C12 C7 180.000 10.00 2 -1MK P_sp2_sp2_20 H7 C11 C12 H8 0.000 10.00 2 -1MK sp2_sp2_1 OS1 C13 C14 C15 0.000 5.00 2 -1MK sp2_sp2_2 OS1 C13 C14 H201 180.000 5.00 2 -1MK sp2_sp2_3 OS1 C13 C14 OS1 180.000 5.00 2 -1MK P_sp2_sp2_21 C18 C13 C14 C15 180.000 10.00 2 -1MK P_sp2_sp2_22 C18 C13 C14 H201 0.000 10.00 2 -1MK sp2_sp2_4 C18 C13 C14 OS1 0.000 5.00 2 -1MK P_sp2_sp2_23 C19 C13 C14 C15 0.000 10.00 2 -1MK P_sp2_sp2_24 C19 C13 C14 H201 0.000 10.00 2 -1MK sp2_sp2_5 C19 C13 C14 OS1 0.000 5.00 2 -1MK P_sp2_sp2_25 C13 C14 C15 C16 0.000 10.00 2 -1MK P_sp2_sp2_26 C13 C14 C15 H211 180.000 10.00 2 -1MK sp2_sp2_6 C13 C14 C15 OS1 180.000 5.00 2 -1MK P_sp2_sp2_27 H201 C14 C15 C16 180.000 10.00 2 -1MK P_sp2_sp2_28 H201 C14 C15 H211 0.000 10.00 2 -1MK sp2_sp2_7 H201 C14 C15 OS1 0.000 5.00 2 -1MK sp2_sp2_8 OS1 C14 C15 C16 0.000 5.00 2 -1MK sp2_sp2_9 OS1 C14 C15 H211 0.000 5.00 2 -1MK sp2_sp2_10 OS1 C14 C15 OS1 0.000 5.00 2 -1MK sp2_sp2_11 C14 C15 C16 OS1 0.000 5.00 2 -1MK P_sp2_sp2_29 C14 C15 C16 C17 180.000 10.00 2 -1MK P_sp2_sp2_30 C14 C15 C16 C20 180.000 10.00 2 -1MK sp2_sp2_12 H211 C15 C16 OS1 180.000 5.00 2 -1MK P_sp2_sp2_31 H211 C15 C16 C17 0.000 10.00 2 -1MK P_sp2_sp2_32 H211 C15 C16 C20 0.000 10.00 2 -1MK sp2_sp2_13 OS1 C15 C16 OS1 0.000 5.00 2 -1MK sp2_sp2_14 OS1 C15 C16 C17 0.000 5.00 2 -1MK sp2_sp2_15 OS1 C15 C16 C20 0.000 5.00 2 -1MK sp2_sp2_16 OS1 C16 C17 C18 0.000 5.00 2 -1MK sp2_sp2_17 OS1 C16 C17 H221 180.000 5.00 2 -1MK sp2_sp2_18 OS1 C16 C17 OS1 180.000 5.00 2 -1MK P_sp2_sp2_33 C15 C16 C17 C18 180.000 10.00 2 -1MK P_sp2_sp2_34 C15 C16 C17 H221 0.000 10.00 2 -1MK sp2_sp2_19 C15 C16 C17 OS1 0.000 5.00 2 -1MK P_sp2_sp2_35 C20 C16 C17 C18 0.000 10.00 2 -1MK P_sp2_sp2_36 C20 C16 C17 H221 0.000 10.00 2 -1MK sp2_sp2_20 C20 C16 C17 OS1 0.000 5.00 2 -1MK P_sp2_sp2_37 C16 C17 C18 C13 0.000 10.00 2 -1MK P_sp2_sp2_38 C16 C17 C18 H231 180.000 10.00 2 -1MK sp2_sp2_21 C16 C17 C18 OS1 180.000 5.00 2 -1MK P_sp2_sp2_39 H221 C17 C18 C13 180.000 10.00 2 -1MK P_sp2_sp2_40 H221 C17 C18 H231 0.000 10.00 2 -1MK sp2_sp2_22 H221 C17 C18 OS1 0.000 5.00 2 -1MK sp2_sp2_23 OS1 C17 C18 C13 0.000 5.00 2 -1MK sp2_sp2_24 OS1 C17 C18 H231 0.000 5.00 2 -1MK sp2_sp2_25 OS1 C17 C18 OS1 0.000 5.00 2 -1MK sp2_sp2_26 OS1 C13 C14 C15 0.000 5.00 2 -1MK sp2_sp2_27 OS1 C13 C14 H201 180.000 5.00 2 -1MK sp2_sp2_28 OS1 C13 C14 OS1 180.000 5.00 2 -1MK P_sp2_sp2_41 C18 C13 C14 C15 180.000 10.00 2 -1MK P_sp2_sp2_42 C18 C13 C14 H201 0.000 10.00 2 -1MK sp2_sp2_29 C18 C13 C14 OS1 0.000 5.00 2 -1MK P_sp2_sp2_43 C19 C13 C14 C15 0.000 10.00 2 -1MK P_sp2_sp2_44 C19 C13 C14 H201 0.000 10.00 2 -1MK sp2_sp2_30 C19 C13 C14 OS1 0.000 5.00 2 -1MK sp2_sp2_31 OS1 C13 C18 C17 0.000 5.00 2 -1MK sp2_sp2_32 OS1 C13 C18 H231 180.000 5.00 2 -1MK sp2_sp2_33 OS1 C13 C18 OS1 180.000 5.00 2 -1MK P_sp2_sp2_45 C14 C13 C18 C17 180.000 10.00 2 -1MK P_sp2_sp2_46 C14 C13 C18 H231 0.000 10.00 2 -1MK sp2_sp2_34 C14 C13 C18 OS1 0.000 5.00 2 -1MK P_sp2_sp2_47 C19 C13 C18 C17 0.000 10.00 2 -1MK P_sp2_sp2_48 C19 C13 C18 H231 0.000 10.00 2 -1MK sp2_sp2_35 C19 C13 C18 OS1 0.000 5.00 2 -1MK P_sp2_sp2_49 C13 C14 C15 C16 0.000 10.00 2 -1MK P_sp2_sp2_50 C13 C14 C15 H211 180.000 10.00 2 -1MK sp2_sp2_36 C13 C14 C15 OS1 180.000 5.00 2 -1MK P_sp2_sp2_51 H201 C14 C15 C16 180.000 10.00 2 -1MK P_sp2_sp2_52 H201 C14 C15 H211 0.000 10.00 2 -1MK sp2_sp2_37 H201 C14 C15 OS1 0.000 5.00 2 -1MK sp2_sp2_38 OS1 C14 C15 C16 0.000 5.00 2 -1MK sp2_sp2_39 OS1 C14 C15 H211 0.000 5.00 2 -1MK sp2_sp2_40 OS1 C14 C15 OS1 0.000 5.00 2 -1MK sp2_sp2_41 C14 C15 C16 OS1 0.000 5.00 2 -1MK P_sp2_sp2_53 C14 C15 C16 C17 180.000 10.00 2 -1MK P_sp2_sp2_54 C14 C15 C16 C20 180.000 10.00 2 -1MK sp2_sp2_42 H211 C15 C16 OS1 180.000 5.00 2 -1MK P_sp2_sp2_55 H211 C15 C16 C17 0.000 10.00 2 -1MK P_sp2_sp2_56 H211 C15 C16 C20 0.000 10.00 2 -1MK sp2_sp2_43 OS1 C15 C16 OS1 0.000 5.00 2 -1MK sp2_sp2_44 OS1 C15 C16 C17 0.000 5.00 2 -1MK sp2_sp2_45 OS1 C15 C16 C20 0.000 5.00 2 -1MK sp2_sp2_46 OS1 C16 C17 C18 0.000 5.00 2 -1MK sp2_sp2_47 OS1 C16 C17 H221 180.000 5.00 2 -1MK sp2_sp2_48 OS1 C16 C17 OS1 180.000 5.00 2 -1MK P_sp2_sp2_57 C15 C16 C17 C18 180.000 10.00 2 -1MK P_sp2_sp2_58 C15 C16 C17 H221 0.000 10.00 2 -1MK sp2_sp2_49 C15 C16 C17 OS1 0.000 5.00 2 -1MK P_sp2_sp2_59 C20 C16 C17 C18 0.000 10.00 2 -1MK P_sp2_sp2_60 C20 C16 C17 H221 0.000 10.00 2 -1MK sp2_sp2_50 C20 C16 C17 OS1 0.000 5.00 2 -1MK P_sp2_sp2_61 C16 C17 C18 C13 0.000 10.00 2 -1MK P_sp2_sp2_62 C16 C17 C18 H231 180.000 10.00 2 -1MK sp2_sp2_51 C16 C17 C18 OS1 180.000 5.00 2 -1MK P_sp2_sp2_63 H221 C17 C18 C13 180.000 10.00 2 -1MK P_sp2_sp2_64 H221 C17 C18 H231 0.000 10.00 2 -1MK sp2_sp2_52 H221 C17 C18 OS1 0.000 5.00 2 -1MK sp2_sp2_53 OS1 C17 C18 C13 0.000 5.00 2 -1MK sp2_sp2_54 OS1 C17 C18 H231 0.000 5.00 2 -1MK sp2_sp2_55 OS1 C17 C18 OS1 0.000 5.00 2 -1MK P_sp2_sp2_65 N1 C1 C2 C3 0.000 10.00 2 -1MK P_sp2_sp2_66 N1 C1 C2 H2 180.000 10.00 2 -1MK P_sp2_sp2_67 H1 C1 C2 C3 180.000 10.00 2 -1MK P_sp2_sp2_68 H1 C1 C2 H2 0.000 10.00 2 -1MK P_sp2_sp2_69 C1 C2 C3 C4 0.000 10.00 2 -1MK P_sp2_sp2_70 C1 C2 C3 H3 180.000 10.00 2 -1MK P_sp2_sp2_71 H2 C2 C3 C4 180.000 10.00 2 -1MK P_sp2_sp2_72 H2 C2 C3 H3 0.000 10.00 2 -1MK P_sp2_sp2_73 C2 C3 C4 C5 0.000 10.00 2 -1MK P_sp2_sp2_74 C2 C3 C4 H4 180.000 10.00 2 -1MK P_sp2_sp2_75 H3 C3 C4 C5 180.000 10.00 2 -1MK P_sp2_sp2_76 H3 C3 C4 H4 0.000 10.00 2 -1MK P_sp2_sp2_77 C3 C4 C5 N1 0.000 10.00 2 -1MK P_sp2_sp2_78 C3 C4 C5 C6 180.000 10.00 2 -1MK P_sp2_sp2_79 H4 C4 C5 N1 180.000 10.00 2 -1MK P_sp2_sp2_80 H4 C4 C5 C6 0.000 10.00 2 -1MK P_sp2_sp2_81 C4 C5 N1 C1 0.000 10.00 2 -1MK sp2_sp2_56 C4 C5 N1 OS1 180.000 5.00 2 -1MK P_sp2_sp2_82 C6 C5 N1 C1 180.000 10.00 2 -1MK sp2_sp2_57 C6 C5 N1 OS1 0.000 5.00 2 -1MK sp2_sp2_58 N1 C5 C6 S1 0.000 5.00 2 -1MK sp2_sp2_59 N1 C5 C6 N2 180.000 5.00 2 -1MK sp2_sp2_60 C4 C5 C6 S1 180.000 5.00 2 -1MK sp2_sp2_61 C4 C5 C6 N2 0.000 5.00 2 -1MK other_tor_1 OS1 S1 C6 C5 0.000 10.00 1 -1MK other_tor_2 OS1 S1 C6 N2 180.000 10.00 1 -1MK other_tor_3 N1 OS1 S1 C6 180.000 10.00 1 -1MK other_tor_4 C13 OS1 N1 C1 90.000 10.00 1 -1MK other_tor_5 C13 OS1 N1 C5 -90.000 10.00 1 -1MK P_sp2_sp2_83 C2 C1 N1 C5 0.000 10.00 2 -1MK sp2_sp2_62 C2 C1 N1 OS1 180.000 5.00 2 -1MK P_sp2_sp2_84 H1 C1 N1 C5 180.000 10.00 2 -1MK sp2_sp2_63 H1 C1 N1 OS1 0.000 5.00 2 -1MK sp2_sp2_64 C5 C6 N2 C7 180.000 5.00 2 -1MK sp2_sp2_65 C5 C6 N2 H12 0.000 5.00 2 -1MK sp2_sp2_66 S1 C6 N2 C7 0.000 5.00 2 -1MK sp2_sp2_67 S1 C6 N2 H12 180.000 5.00 2 -1MK P_sp2_sp2_85 C11 C12 C7 C8 0.000 10.00 2 -1MK P_sp2_sp2_86 C11 C12 C7 N2 180.000 10.00 2 -1MK P_sp2_sp2_87 H8 C12 C7 C8 180.000 10.00 2 -1MK P_sp2_sp2_88 H8 C12 C7 N2 0.000 10.00 2 -1MK sp2_sp2_68 C8 C7 N2 C6 180.000 5.00 2 -1MK sp2_sp2_69 C8 C7 N2 H12 0.000 5.00 2 -1MK sp2_sp2_70 C12 C7 N2 C6 0.000 5.00 2 -1MK sp2_sp2_71 C12 C7 N2 H12 180.000 5.00 2 -1MK sp2_sp3_1 OS1 C13 C19 H14 0.000 10.00 6 -1MK sp2_sp3_2 OS1 C13 C19 H15 120.000 10.00 6 -1MK sp2_sp3_3 OS1 C13 C19 H16 -120.000 10.00 6 -1MK sp2_sp3_4 C14 C13 C19 H14 180.000 10.00 6 -1MK sp2_sp3_5 C14 C13 C19 H15 -60.000 10.00 6 -1MK sp2_sp3_6 C14 C13 C19 H16 60.000 10.00 6 -1MK sp2_sp3_7 C18 C13 C19 H14 0.000 10.00 6 -1MK sp2_sp3_8 C18 C13 C19 H15 0.000 10.00 6 -1MK sp2_sp3_9 C18 C13 C19 H16 0.000 10.00 6 -1MK sp2_sp3_10 OS1 C16 C20 H17 0.000 10.00 6 -1MK sp2_sp3_11 OS1 C16 C20 C21 120.000 10.00 6 -1MK sp2_sp3_12 OS1 C16 C20 C22 -120.000 10.00 6 -1MK sp2_sp3_13 C15 C16 C20 H17 180.000 10.00 6 -1MK sp2_sp3_14 C15 C16 C20 C21 -60.000 10.00 6 -1MK sp2_sp3_15 C15 C16 C20 C22 60.000 10.00 6 -1MK sp2_sp3_16 C17 C16 C20 H17 0.000 10.00 6 -1MK sp2_sp3_17 C17 C16 C20 C21 0.000 10.00 6 -1MK sp2_sp3_18 C17 C16 C20 C22 0.000 10.00 6 -1MK sp3_sp3_1 C16 C20 C21 H18 180.000 10.00 3 -1MK sp3_sp3_2 C16 C20 C21 H19 -60.000 10.00 3 -1MK sp3_sp3_3 C16 C20 C21 H20 60.000 10.00 3 -1MK sp3_sp3_4 C22 C20 C21 H18 60.000 10.00 3 -1MK sp3_sp3_5 C22 C20 C21 H19 180.000 10.00 3 -1MK sp3_sp3_6 C22 C20 C21 H20 -60.000 10.00 3 -1MK sp3_sp3_7 H17 C20 C21 H18 -60.000 10.00 3 -1MK sp3_sp3_8 H17 C20 C21 H19 60.000 10.00 3 -1MK sp3_sp3_9 H17 C20 C21 H20 180.000 10.00 3 -1MK sp3_sp3_10 C16 C20 C22 H21 180.000 10.00 3 -1MK sp3_sp3_11 C16 C20 C22 H22 -60.000 10.00 3 -1MK sp3_sp3_12 C16 C20 C22 H23 60.000 10.00 3 -1MK sp3_sp3_13 C21 C20 C22 H21 60.000 10.00 3 -1MK sp3_sp3_14 C21 C20 C22 H22 180.000 10.00 3 -1MK sp3_sp3_15 C21 C20 C22 H23 -60.000 10.00 3 -1MK sp3_sp3_16 H17 C20 C22 H21 -60.000 10.00 3 -1MK sp3_sp3_17 H17 C20 C22 H22 60.000 10.00 3 -1MK sp3_sp3_18 H17 C20 C22 H23 180.000 10.00 3 +1MK const_0 N1 C1 C2 C3 0.000 0.0 1 +1MK const_1 C2 C1 N1 C5 0.000 0.0 1 +1MK const_2 F1 C10 C9 C8 180.000 0.0 1 +1MK const_3 F1 C10 C11 C12 180.000 0.0 1 +1MK const_4 C10 C11 C12 C7 0.000 0.0 1 +1MK const_5 C19 C13 C14 C15 180.000 0.0 1 +1MK const_6 C19 C13 C18 C17 180.000 0.0 1 +1MK sp2_sp3_1 C14 C13 C19 H14 150.000 20.0 6 +1MK const_7 C13 C14 C15 C16 0.000 0.0 1 +1MK const_8 C14 C15 C16 C20 180.000 0.0 1 +1MK const_9 C20 C16 C17 C18 180.000 0.0 1 +1MK sp2_sp3_2 C15 C16 C20 C21 -90.000 20.0 6 +1MK const_10 C16 C17 C18 C13 0.000 0.0 1 +1MK const_11 C1 C2 C3 C4 0.000 0.0 1 +1MK sp3_sp3_1 C22 C20 C21 H18 60.000 10.0 3 +1MK sp3_sp3_2 C21 C20 C22 H21 180.000 10.0 3 +1MK const_12 C2 C3 C4 C5 0.000 0.0 1 +1MK const_13 C3 C4 C5 C6 180.000 0.0 1 +1MK sp2_sp2_1 C4 C5 C6 S1 0.000 5.0 2 +1MK const_14 C6 C5 N1 C1 180.000 0.0 1 +1MK sp2_sp2_2 S1 C6 N2 C7 0.000 5.0 2 +1MK const_15 C11 C12 C7 N2 180.000 0.0 1 +1MK sp2_sp2_3 C8 C7 N2 C6 180.000 5.0 2 +1MK const_16 N2 C7 C8 C9 180.000 0.0 1 +1MK const_17 C7 C8 C9 C10 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +1MK chir_1 C20 C16 C21 C22 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1MK plan-1 C5 0.020 -1MK plan-1 C6 0.020 -1MK plan-1 N2 0.020 -1MK plan-1 S1 0.020 -1MK plan-2 C1 0.020 -1MK plan-2 C2 0.020 -1MK plan-2 C3 0.020 -1MK plan-2 C4 0.020 -1MK plan-2 C5 0.020 -1MK plan-2 C6 0.020 -1MK plan-2 H1 0.020 -1MK plan-2 H2 0.020 -1MK plan-2 H3 0.020 -1MK plan-2 H4 0.020 -1MK plan-2 N1 0.020 -1MK plan-3 C10 0.020 -1MK plan-3 C11 0.020 -1MK plan-3 C12 0.020 -1MK plan-3 C7 0.020 -1MK plan-3 C8 0.020 -1MK plan-3 C9 0.020 -1MK plan-3 F1 0.020 -1MK plan-3 H5 0.020 -1MK plan-3 H6 0.020 -1MK plan-3 H7 0.020 -1MK plan-3 H8 0.020 -1MK plan-3 N2 0.020 -1MK plan-4 C6 0.020 -1MK plan-4 C7 0.020 -1MK plan-4 H12 0.020 -1MK plan-4 N2 0.020 -1MK plan-5 C13 0.020 -1MK plan-5 C14 0.020 -1MK plan-5 C15 0.020 -1MK plan-5 C16 0.020 -1MK plan-5 C17 0.020 -1MK plan-5 C18 0.020 -1MK plan-5 C19 0.020 -1MK plan-5 C20 0.020 -1MK plan-5 H201 0.020 -1MK plan-5 H211 0.020 -1MK plan-5 H221 0.020 -1MK plan-5 H231 0.020 +1MK plan-6 OS1 0.060 +1MK plan-6 N1 0.060 +1MK plan-6 C1 0.060 +1MK plan-6 C5 0.060 +1MK plan-1 C1 0.020 +1MK plan-1 C2 0.020 +1MK plan-1 C3 0.020 +1MK plan-1 C4 0.020 +1MK plan-1 C5 0.020 +1MK plan-1 C6 0.020 +1MK plan-1 H1 0.020 +1MK plan-1 H2 0.020 +1MK plan-1 H3 0.020 +1MK plan-1 H4 0.020 +1MK plan-1 N1 0.020 +1MK plan-2 C10 0.020 +1MK plan-2 C11 0.020 +1MK plan-2 C12 0.020 +1MK plan-2 C7 0.020 +1MK plan-2 C8 0.020 +1MK plan-2 C9 0.020 +1MK plan-2 F1 0.020 +1MK plan-2 H5 0.020 +1MK plan-2 H6 0.020 +1MK plan-2 H7 0.020 +1MK plan-2 H8 0.020 +1MK plan-2 N2 0.020 +1MK plan-3 C13 0.020 +1MK plan-3 C14 0.020 +1MK plan-3 C15 0.020 +1MK plan-3 C16 0.020 +1MK plan-3 C17 0.020 +1MK plan-3 C18 0.020 +1MK plan-3 C19 0.020 +1MK plan-3 C20 0.020 +1MK plan-3 H201 0.020 +1MK plan-3 H211 0.020 +1MK plan-3 H221 0.020 +1MK plan-3 H231 0.020 +1MK plan-4 C5 0.020 +1MK plan-4 C6 0.020 +1MK plan-4 N2 0.020 +1MK plan-4 S1 0.020 +1MK plan-5 C6 0.020 +1MK plan-5 C7 0.020 +1MK plan-5 H12 0.020 +1MK plan-5 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1MK ring-1 C1 YES +1MK ring-1 C2 YES +1MK ring-1 C3 YES +1MK ring-1 C4 YES +1MK ring-1 C5 YES +1MK ring-1 N1 YES +1MK ring-2 C7 YES +1MK ring-2 C8 YES +1MK ring-2 C9 YES +1MK ring-2 C10 YES +1MK ring-2 C11 YES +1MK ring-2 C12 YES +1MK ring-3 C13 YES +1MK ring-3 C14 YES +1MK ring-3 C15 YES +1MK ring-3 C16 YES +1MK ring-3 C17 YES +1MK ring-3 C18 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1MK acedrg 311 'dictionary generator' +1MK 'acedrg_database' 12 'data source' +1MK rdkit 2019.09.1 'Chemoinformatics tool' +1MK servalcat 0.4.93 'optimization tool' +1MK metalCoord 0.1.63 'metal coordination analysis' diff --git a/1/1PT.cif b/1/1PT.cif index 9edc934d0..124e12720 100644 --- a/1/1PT.cif +++ b/1/1PT.cif @@ -7,41 +7,42 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1PT 1PT 'CYCLOHEXANE-1(R),2(R)-DIAMINE-PLATIN' NON-POLYMER 23 9 . +1PT 1PT CYCLOHEXANE-1(R),2(R)-DIAMINE-PLATINUM(II) NON-POLYMER 22 8 . data_comp_1PT loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1PT H62 H H 0.000 -0.003 -0.003 -0.008 -1PT C6 C CH2 0.000 -0.718 0.738 0.356 -1PT H61 H H 0.000 -1.464 0.244 0.983 -1PT C1 C CH1 0.000 -1.408 1.355 -0.814 -1PT H1 H H 0.000 -0.656 1.853 -1.443 -1PT N1 N NT2 0.000 -2.167 0.324 -1.676 -1PT H12 H H 0.000 -2.677 -0.337 -1.068 -1PT H11 H H 0.000 -1.501 -0.198 -2.269 -1PT C5 C CH2 0.000 0.038 1.829 1.200 -1PT H51 H H 0.000 0.823 2.301 0.606 -1PT H52 H H 0.000 0.478 1.387 2.097 -1PT C4 C CH2 0.000 -1.054 2.932 1.623 -1PT H41 H H 0.000 -0.543 3.741 2.149 -1PT H42 H H 0.000 -1.777 2.463 2.295 -1PT C3 C CH2 0.000 -1.773 3.489 0.417 -1PT H31 H H 0.000 -1.049 4.007 -0.217 -1PT H32 H H 0.000 -2.532 4.197 0.754 -1PT C2 C CH1 0.000 -2.427 2.387 -0.365 -1PT H2 H H 0.000 -3.166 1.892 0.279 -1PT N2 N NT2 0.000 -3.143 2.900 -1.630 -1PT H22 H H 0.000 -2.550 3.591 -2.118 -1PT H21 H H 0.000 -4.043 3.339 -1.374 -1PT PT PT PT 2.000 -3.484 1.320 -2.850 +1PT PT PT PT PT 0.00 -0.139 2.234 2.632 +1PT N1 N1 N N32 1 -2.024 2.667 2.032 +1PT N2 N2 N N32 1 0.537 3.479 1.186 +1PT C1 C1 C CH1 0 -1.889 3.867 1.187 +1PT C2 C2 C CH1 0 -0.620 3.699 0.299 +1PT C3 C3 C CH2 0 -0.441 4.899 -0.639 +1PT C4 C4 C CH2 0 -1.686 5.194 -1.487 +1PT C5 C5 C CH2 0 -2.951 5.328 -0.630 +1PT C6 C6 C CH2 0 -3.130 4.142 0.327 +1PT H11 H11 H H 0 -2.573 2.812 2.713 +1PT H12 H12 H H 0 -2.328 1.959 1.587 +1PT H21 H21 H H 0 1.225 3.141 0.740 +1PT H22 H22 H H 0 0.815 4.223 1.588 +1PT H1 H1 H H 0 -1.750 4.647 1.783 +1PT H2 H2 H H 0 -0.736 2.887 -0.259 +1PT H31 H31 H H 0 0.320 4.722 -1.237 +1PT H32 H32 H H 0 -0.219 5.694 -0.103 +1PT H41 H41 H H 0 -1.812 4.470 -2.139 +1PT H42 H42 H H 0 -1.545 6.027 -1.986 +1PT H51 H51 H H 0 -3.735 5.387 -1.219 +1PT H52 H52 H H 0 -2.903 6.159 -0.109 +1PT H61 H61 H H 0 -3.893 4.322 0.923 +1PT H62 H62 H H 0 -3.343 3.334 -0.194 loop_ _chem_comp_tree.comp_id @@ -49,65 +50,93 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -1PT H62 n/a C6 START -1PT C6 H62 C5 . -1PT H61 C6 . . -1PT C1 C6 N1 . -1PT H1 C1 . . -1PT N1 C1 H11 . -1PT H12 N1 . . -1PT H11 N1 . . -1PT C5 C6 C4 . -1PT H51 C5 . . -1PT H52 C5 . . -1PT C4 C5 C3 . -1PT H41 C4 . . -1PT H42 C4 . . -1PT C3 C4 C2 . -1PT H31 C3 . . -1PT H32 C3 . . -1PT C2 C3 N2 . -1PT H2 C2 . . -1PT N2 C2 PT . -1PT H22 N2 . . -1PT H21 N2 . . -1PT PT N2 . END -1PT PT N1 . ADD -1PT C1 C2 . ADD +1PT H62 n/a C6 START +1PT C6 H62 C5 . +1PT H61 C6 . . +1PT C1 C6 N1 . +1PT H1 C1 . . +1PT N1 C1 H11 . +1PT H12 N1 . . +1PT H11 N1 . . +1PT C5 C6 C4 . +1PT H51 C5 . . +1PT H52 C5 . . +1PT C4 C5 C3 . +1PT H41 C4 . . +1PT H42 C4 . . +1PT C3 C4 C2 . +1PT H31 C3 . . +1PT H32 C3 . . +1PT C2 C3 N2 . +1PT H2 C2 . . +1PT N2 C2 PT . +1PT H22 N2 . . +1PT H21 N2 . . +1PT PT N2 . END +1PT PT N1 . ADD +1PT C1 C2 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1PT N1 N(C[6]C[6]2H)(H)2 +1PT N2 N(C[6]C[6]2H)(H)2 +1PT C1 C[6](C[6]C[6]HH)(C[6]C[6]HN)(NHH)(H){1|C<4>,4|H<1>} +1PT C2 C[6](C[6]C[6]HH)(C[6]C[6]HN)(NHH)(H){1|C<4>,4|H<1>} +1PT C3 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,1|N<3>,3|H<1>} +1PT C4 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<3>,3|H<1>} +1PT C5 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<3>,3|H<1>} +1PT C6 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,1|N<3>,3|H<1>} +1PT H11 H(NC[6]H) +1PT H12 H(NC[6]H) +1PT H21 H(NC[6]H) +1PT H22 H(NC[6]H) +1PT H1 H(C[6]C[6]2N) +1PT H2 H(C[6]C[6]2N) +1PT H31 H(C[6]C[6]2H) +1PT H32 H(C[6]C[6]2H) +1PT H41 H(C[6]C[6]2H) +1PT H42 H(C[6]C[6]2H) +1PT H51 H(C[6]C[6]2H) +1PT H52 H(C[6]C[6]2H) +1PT H61 H(C[6]C[6]2H) +1PT H62 H(C[6]C[6]2H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1PT PT N1 single 2.035 0.020 2.035 0.020 -1PT PT N2 single 2.035 0.020 2.035 0.020 -1PT N1 C1 single 1.475 0.020 1.475 0.020 -1PT H11 N1 single 1.036 0.016 0.914 0.007 -1PT H12 N1 single 1.036 0.016 0.914 0.007 -1PT N2 C2 single 1.475 0.020 1.475 0.020 -1PT H21 N2 single 1.036 0.016 0.914 0.007 -1PT H22 N2 single 1.036 0.016 0.914 0.007 -1PT C1 C2 single 1.524 0.020 1.524 0.020 -1PT C1 C6 single 1.524 0.020 1.524 0.020 -1PT H1 C1 single 1.089 0.010 0.989 0.005 -1PT C2 C3 single 1.524 0.020 1.524 0.020 -1PT H2 C2 single 1.089 0.010 0.989 0.005 -1PT C3 C4 single 1.524 0.020 1.524 0.020 -1PT H31 C3 single 1.089 0.010 0.989 0.005 -1PT H32 C3 single 1.089 0.010 0.989 0.005 -1PT C4 C5 single 1.524 0.020 1.524 0.020 -1PT H41 C4 single 1.089 0.010 0.989 0.005 -1PT H42 C4 single 1.089 0.010 0.989 0.005 -1PT C5 C6 single 1.524 0.020 1.524 0.020 -1PT H51 C5 single 1.089 0.010 0.989 0.005 -1PT H52 C5 single 1.089 0.010 0.989 0.005 -1PT H61 C6 single 1.089 0.010 0.989 0.005 -1PT C6 H62 single 1.089 0.010 0.989 0.005 +1PT PT N1 SINGLE n 2.02 0.03 2.02 0.03 +1PT PT N2 SINGLE n 2.02 0.03 2.02 0.03 +1PT N1 C1 SINGLE n 1.471 0.0117 1.471 0.0117 +1PT N2 C2 SINGLE n 1.471 0.0117 1.471 0.0117 +1PT C1 C2 SINGLE n 1.525 0.0200 1.525 0.0200 +1PT C1 C6 SINGLE n 1.526 0.0100 1.526 0.0100 +1PT C2 C3 SINGLE n 1.526 0.0100 1.526 0.0100 +1PT C3 C4 SINGLE n 1.527 0.0109 1.527 0.0109 +1PT C4 C5 SINGLE n 1.513 0.0200 1.513 0.0200 +1PT C5 C6 SINGLE n 1.527 0.0109 1.527 0.0109 +1PT N1 H11 SINGLE n 1.018 0.0520 0.886 0.0200 +1PT N1 H12 SINGLE n 1.018 0.0520 0.886 0.0200 +1PT N2 H21 SINGLE n 1.018 0.0520 0.886 0.0200 +1PT N2 H22 SINGLE n 1.018 0.0520 0.886 0.0200 +1PT C1 H1 SINGLE n 1.092 0.0100 0.990 0.0198 +1PT C2 H2 SINGLE n 1.092 0.0100 0.990 0.0198 +1PT C3 H31 SINGLE n 1.092 0.0100 0.984 0.0109 +1PT C3 H32 SINGLE n 1.092 0.0100 0.984 0.0109 +1PT C4 H41 SINGLE n 1.092 0.0100 0.982 0.0133 +1PT C4 H42 SINGLE n 1.092 0.0100 0.982 0.0133 +1PT C5 H51 SINGLE n 1.092 0.0100 0.982 0.0133 +1PT C5 H52 SINGLE n 1.092 0.0100 0.982 0.0133 +1PT C6 H61 SINGLE n 1.092 0.0100 0.984 0.0109 +1PT C6 H62 SINGLE n 1.092 0.0100 0.984 0.0109 loop_ _chem_comp_angle.comp_id @@ -116,55 +145,55 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1PT H62 C6 H61 107.900 3.000 -1PT H62 C6 C1 109.470 3.000 -1PT H62 C6 C5 109.470 3.000 -1PT H61 C6 C1 109.470 3.000 -1PT H61 C6 C5 109.470 3.000 -1PT C1 C6 C5 111.000 3.000 -1PT C6 C1 H1 108.340 3.000 -1PT C6 C1 N1 109.500 3.000 -1PT C6 C1 C2 111.000 3.000 -1PT H1 C1 N1 109.500 3.000 -1PT H1 C1 C2 108.340 3.000 -1PT N1 C1 C2 109.500 3.000 -1PT C1 N1 H12 109.500 3.000 -1PT C1 N1 H11 109.500 3.000 -1PT C1 N1 PT 109.500 3.000 -1PT H12 N1 H11 109.500 3.000 -1PT H12 N1 PT 109.500 3.000 -1PT H11 N1 PT 109.500 3.000 -1PT C6 C5 H51 109.470 3.000 -1PT C6 C5 H52 109.470 3.000 -1PT C6 C5 C4 111.000 3.000 -1PT H51 C5 H52 107.900 3.000 -1PT H51 C5 C4 109.470 3.000 -1PT H52 C5 C4 109.470 3.000 -1PT C5 C4 H41 109.470 3.000 -1PT C5 C4 H42 109.470 3.000 -1PT C5 C4 C3 111.000 3.000 -1PT H41 C4 H42 107.900 3.000 -1PT H41 C4 C3 109.470 3.000 -1PT H42 C4 C3 109.470 3.000 -1PT C4 C3 H31 109.470 3.000 -1PT C4 C3 H32 109.470 3.000 -1PT C4 C3 C2 111.000 3.000 -1PT H31 C3 H32 107.900 3.000 -1PT H31 C3 C2 109.470 3.000 -1PT H32 C3 C2 109.470 3.000 -1PT C3 C2 H2 108.340 3.000 -1PT C3 C2 N2 109.500 3.000 -1PT C3 C2 C1 111.000 3.000 -1PT H2 C2 N2 109.500 3.000 -1PT H2 C2 C1 108.340 3.000 -1PT N2 C2 C1 109.500 3.000 -1PT C2 N2 H22 109.500 3.000 -1PT C2 N2 H21 109.500 3.000 -1PT C2 N2 PT 109.500 3.000 -1PT H22 N2 H21 109.500 3.000 -1PT H22 N2 PT 109.500 3.000 -1PT H21 N2 PT 109.500 3.000 -1PT N2 PT N1 90.000 3.000 +1PT PT N1 C1 109.47 5.0 +1PT PT N1 H11 109.47 5.0 +1PT PT N1 H12 109.47 5.0 +1PT PT N2 C2 109.47 5.0 +1PT PT N2 H21 109.47 5.0 +1PT PT N2 H22 109.47 5.0 +1PT C1 N1 H11 110.717 3.00 +1PT C1 N1 H12 110.717 3.00 +1PT H11 N1 H12 108.175 3.00 +1PT C2 N2 H21 110.717 3.00 +1PT C2 N2 H22 110.717 3.00 +1PT H21 N2 H22 108.175 3.00 +1PT N1 C1 C2 110.708 2.71 +1PT N1 C1 C6 110.576 3.00 +1PT N1 C1 H1 108.463 1.50 +1PT C2 C1 C6 109.253 1.50 +1PT C2 C1 H1 108.430 1.50 +1PT C6 C1 H1 108.227 1.50 +1PT N2 C2 C1 110.708 2.71 +1PT N2 C2 C3 110.576 3.00 +1PT N2 C2 H2 108.463 1.50 +1PT C1 C2 C3 109.253 1.50 +1PT C1 C2 H2 108.430 1.50 +1PT C3 C2 H2 108.227 1.50 +1PT C2 C3 C4 112.207 1.50 +1PT C2 C3 H31 109.126 1.50 +1PT C2 C3 H32 109.126 1.50 +1PT C4 C3 H31 109.465 1.50 +1PT C4 C3 H32 109.465 1.50 +1PT H31 C3 H32 108.064 1.50 +1PT C3 C4 C5 111.327 1.50 +1PT C3 C4 H41 109.346 1.50 +1PT C3 C4 H42 109.346 1.50 +1PT C5 C4 H41 109.360 1.50 +1PT C5 C4 H42 109.360 1.50 +1PT H41 C4 H42 108.037 1.50 +1PT C4 C5 C6 111.327 1.50 +1PT C4 C5 H51 109.360 1.50 +1PT C4 C5 H52 109.360 1.50 +1PT C6 C5 H51 109.346 1.50 +1PT C6 C5 H52 109.346 1.50 +1PT H51 C5 H52 108.037 1.50 +1PT C1 C6 C5 112.207 1.50 +1PT C1 C6 H61 109.126 1.50 +1PT C1 C6 H62 109.126 1.50 +1PT C5 C6 H61 109.465 1.50 +1PT C5 C6 H62 109.465 1.50 +1PT H61 C6 H62 108.064 1.50 +1PT N2 PT N1 90.01 6.28 loop_ _chem_comp_tor.comp_id @@ -176,16 +205,14 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1PT var_1 H62 C6 C1 N1 60.000 20.000 3 -1PT var_2 C6 C1 C2 C3 60.000 20.000 3 -1PT var_3 C6 C1 N1 PT 150.000 20.000 1 -1PT var_4 H62 C6 C5 C4 180.000 20.000 3 -1PT var_5 C6 C5 C4 C3 -60.000 20.000 3 -1PT var_6 C5 C4 C3 C2 60.000 20.000 3 -1PT var_7 C4 C3 C2 N2 180.000 20.000 3 -1PT var_8 C3 C2 N2 PT 150.000 20.000 1 -1PT var_9 C2 N2 PT N1 0.000 20.000 1 -1PT var_10 C1 N1 PT N2 0.000 20.000 1 +1PT sp3_sp3_1 C2 C1 N1 H11 180.000 10.0 3 +1PT sp3_sp3_2 C1 C2 N2 H21 180.000 10.0 3 +1PT sp3_sp3_3 N1 C1 C2 N2 60.000 10.0 3 +1PT sp3_sp3_4 N1 C1 C6 C5 60.000 10.0 3 +1PT sp3_sp3_5 N2 C2 C3 C4 180.000 10.0 3 +1PT sp3_sp3_6 C2 C3 C4 C5 60.000 10.0 3 +1PT sp3_sp3_7 C3 C4 C5 C6 -60.000 10.0 3 +1PT sp3_sp3_8 C4 C5 C6 C1 60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -195,6 +222,28 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1PT chir_01 C1 N1 C2 C6 negativ -1PT chir_02 C2 N2 C1 C3 negativ -1PT chir_03 PT N2 . N1 cross1 +1PT chir_1 C1 N1 C2 C6 negative +1PT chir_2 C2 N2 C1 C3 negative + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1PT ring-1 C1 NO +1PT ring-1 C2 NO +1PT ring-1 C3 NO +1PT ring-1 C4 NO +1PT ring-1 C5 NO +1PT ring-1 C6 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1PT acedrg 311 'dictionary generator' +1PT 'acedrg_database' 12 'data source' +1PT rdkit 2019.09.1 'Chemoinformatics tool' +1PT servalcat 0.4.93 'optimization tool' +1PT metalCoord 0.1.63 'metal coordination analysis' diff --git a/1/1RF.cif b/1/1RF.cif index 7e1747f52..64408cb2a 100644 --- a/1/1RF.cif +++ b/1/1RF.cif @@ -7,43 +7,44 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1RF 1RF 'vanadium(5+)hydroxide2-(2-hydroxyeth' NON-POLYMER 25 12 . +1RF 1RF "vanadium(5+) hydroxide 2-(2-hydroxyethoxy)ethanolate (1:4:1)" NON-POLYMER 24 11 . data_comp_1RF loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1RF O6 O OH1 0.000 2.129 -0.989 -1.684 -1RF H13 H H 0.000 2.975 -1.431 -1.835 -1RF V2 V V 0.000 1.995 -0.170 -0.042 -1RF O3 O OH1 0.000 2.519 1.583 0.157 -1RF H10 H H 0.000 3.449 1.690 0.399 -1RF O4 O OH1 0.000 3.699 -0.726 0.374 -1RF H11 H H 0.000 4.379 -0.397 -0.230 -1RF O7 O OH1 0.000 1.339 -1.103 1.401 -1RF H12 H H 0.000 0.380 -1.035 1.510 -1RF O1 O O2 0.000 0.292 0.387 -0.458 -1RF C1 C CH2 0.000 -0.341 1.144 0.576 -1RF H1 H H 0.000 0.248 2.038 0.784 -1RF H2 H H 0.000 -0.412 0.538 1.479 -1RF C2 C CH2 0.000 -1.745 1.551 0.123 -1RF H3 H H 0.000 -2.193 2.203 0.873 -1RF H4 H H 0.000 -1.680 2.082 -0.827 -1RF O8 O O2 0.000 -2.551 0.383 -0.037 -1RF C3 C CH2 0.000 -3.889 0.654 -0.460 -1RF H5 H H 0.000 -3.869 1.166 -1.422 -1RF H6 H H 0.000 -4.382 1.286 0.278 -1RF C4 C CH2 0.000 -4.657 -0.663 -0.598 -1RF H7 H H 0.000 -5.648 -0.464 -1.005 -1RF H8 H H 0.000 -4.116 -1.330 -1.269 -1RF O9 O OH1 0.000 -4.783 -1.277 0.686 -1RF H9 H H 0.000 -5.261 -2.118 0.674 +1RF V2 V2 V V 5.00 -5.726 51.613 -24.485 +1RF C1 C1 C CH2 0 -5.369 53.098 -27.055 +1RF C2 C2 C CH2 0 -6.219 54.238 -26.627 +1RF C3 C3 C CH2 0 -6.259 56.557 -27.606 +1RF C4 C4 C CH2 0 -7.583 57.228 -27.807 +1RF O9 O9 O OH1 0 -7.775 58.324 -26.926 +1RF O8 O8 O O2 0 -6.392 55.143 -27.716 +1RF O1 O1 O OC -1 -5.972 51.948 -26.463 +1RF O3 O3 O O -1 -7.307 52.000 -24.280 +1RF O4 O4 O O -1 -5.758 50.967 -22.592 +1RF O7 O7 O O -1 -5.314 50.080 -24.898 +1RF O6 O6 O O -1 -4.523 52.664 -24.100 +1RF H1 H1 H H 0 -4.446 53.179 -26.741 +1RF H2 H2 H H 0 -5.350 52.980 -28.026 +1RF H3 H3 H H 0 -7.099 53.928 -26.317 +1RF H4 H4 H H 0 -5.770 54.683 -25.873 +1RF H5 H5 H H 0 -5.625 56.875 -28.287 +1RF H6 H6 H H 0 -5.894 56.802 -26.726 +1RF H7 H7 H H 0 -8.301 56.577 -27.667 +1RF H8 H8 H H 0 -7.642 57.548 -28.731 +1RF H9 H9 H H 0 -8.532 58.669 -27.077 +1RF H10 H10 H H 0 -7.801 51.425 -24.699 +1RF H11 H11 H H 0 -6.509 50.564 -22.437 +1RF H12 H12 H H 0 -6.019 49.655 -25.169 +1RF H13 H13 H H 0 -4.868 53.419 -23.853 loop_ _chem_comp_tree.comp_id @@ -51,65 +52,95 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -1RF O6 n/a V2 START -1RF H13 O6 . . -1RF V2 O6 O1 . -1RF O3 V2 H10 . -1RF H10 O3 . . -1RF O4 V2 H11 . -1RF H11 O4 . . -1RF O7 V2 H12 . -1RF H12 O7 . . -1RF O1 V2 C1 . -1RF C1 O1 C2 . -1RF H1 C1 . . -1RF H2 C1 . . -1RF C2 C1 O8 . -1RF H3 C2 . . -1RF H4 C2 . . -1RF O8 C2 C3 . -1RF C3 O8 C4 . -1RF H5 C3 . . -1RF H6 C3 . . -1RF C4 C3 O9 . -1RF H7 C4 . . -1RF H8 C4 . . -1RF O9 C4 H9 . -1RF H9 O9 . END +1RF O6 n/a V2 START +1RF H13 O6 . . +1RF V2 O6 O1 . +1RF O3 V2 H10 . +1RF H10 O3 . . +1RF O4 V2 H11 . +1RF H11 O4 . . +1RF O7 V2 H12 . +1RF H12 O7 . . +1RF O1 V2 C1 . +1RF C1 O1 C2 . +1RF H1 C1 . . +1RF H2 C1 . . +1RF C2 C1 O8 . +1RF H3 C2 . . +1RF H4 C2 . . +1RF O8 C2 C3 . +1RF C3 O8 C4 . +1RF H5 C3 . . +1RF H6 C3 . . +1RF C4 C3 O9 . +1RF H7 C4 . . +1RF H8 C4 . . +1RF O9 C4 H9 . +1RF H9 O9 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1RF C1 C(CHHO)(H)2(O) +1RF C2 C(CHHO)(OC)(H)2 +1RF C3 C(CHHO)(OC)(H)2 +1RF C4 C(CHHO)(OH)(H)2 +1RF O9 O(CCHH)(H) +1RF O8 O(CCHH)2 +1RF O1 O(CCHH) +1RF O3 O(H) +1RF O4 O(H) +1RF O7 O(H) +1RF O6 O(H) +1RF H1 H(CCHO) +1RF H2 H(CCHO) +1RF H3 H(CCHO) +1RF H4 H(CCHO) +1RF H5 H(CCHO) +1RF H6 H(CCHO) +1RF H7 H(CCHO) +1RF H8 H(CCHO) +1RF H9 H(OC) +1RF H10 H(O) +1RF H11 H(O) +1RF H12 H(O) +1RF H13 H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1RF C2 C1 single 1.524 0.020 1.524 0.020 -1RF C1 O1 single 1.426 0.020 1.426 0.020 -1RF H1 C1 single 1.089 0.010 0.989 0.005 -1RF H2 C1 single 1.089 0.010 0.989 0.005 -1RF O8 C2 single 1.426 0.020 1.426 0.020 -1RF H3 C2 single 1.089 0.010 0.989 0.005 -1RF H4 C2 single 1.089 0.010 0.989 0.005 -1RF C4 C3 single 1.524 0.020 1.524 0.020 -1RF C3 O8 single 1.426 0.020 1.426 0.020 -1RF H5 C3 single 1.089 0.010 0.989 0.005 -1RF H6 C3 single 1.089 0.010 0.989 0.005 -1RF O9 C4 single 1.432 0.020 1.432 0.020 -1RF H7 C4 single 1.089 0.010 0.989 0.005 -1RF H8 C4 single 1.089 0.010 0.989 0.005 -1RF H9 O9 single 0.970 0.012 0.839 0.014 -1RF O1 V2 single 2.004 0.020 2.004 0.020 -1RF O3 V2 single 2.105 0.020 2.105 0.020 -1RF H10 O3 single 0.970 0.012 0.839 0.014 -1RF O4 V2 single 2.105 0.020 2.105 0.020 -1RF H11 O4 single 0.970 0.012 0.839 0.014 -1RF O7 V2 single 2.105 0.020 2.105 0.020 -1RF V2 O6 single 2.105 0.020 2.105 0.020 -1RF H12 O7 single 0.970 0.012 0.839 0.014 -1RF H13 O6 single 0.970 0.012 0.839 0.014 +1RF O1 V2 SINGLE n 2.0 0.04 2.0 0.04 +1RF O7 V2 SINGLE n 1.64 0.03 1.64 0.03 +1RF O3 V2 SINGLE n 1.64 0.03 1.64 0.03 +1RF V2 O6 SINGLE n 1.64 0.03 1.64 0.03 +1RF V2 O4 SINGLE n 2.0 0.04 2.0 0.04 +1RF C3 O8 SINGLE n 1.419 0.0100 1.419 0.0100 +1RF C3 C4 SINGLE n 1.491 0.0200 1.491 0.0200 +1RF C2 O8 SINGLE n 1.419 0.0115 1.419 0.0115 +1RF C4 O9 SINGLE n 1.418 0.0127 1.418 0.0127 +1RF C1 C2 SINGLE n 1.475 0.0200 1.475 0.0200 +1RF C1 O1 SINGLE n 1.421 0.0200 1.421 0.0200 +1RF C1 H1 SINGLE n 1.092 0.0100 0.978 0.0200 +1RF C1 H2 SINGLE n 1.092 0.0100 0.978 0.0200 +1RF C2 H3 SINGLE n 1.092 0.0100 0.982 0.0191 +1RF C2 H4 SINGLE n 1.092 0.0100 0.982 0.0191 +1RF C3 H5 SINGLE n 1.092 0.0100 0.983 0.0114 +1RF C3 H6 SINGLE n 1.092 0.0100 0.983 0.0114 +1RF C4 H7 SINGLE n 1.092 0.0100 0.980 0.0132 +1RF C4 H8 SINGLE n 1.092 0.0100 0.980 0.0132 +1RF O9 H9 SINGLE n 0.972 0.0180 0.846 0.0200 +1RF O3 H10 SINGLE n 0.972 0.0180 0.866 0.0200 +1RF O4 H11 SINGLE n 0.972 0.0180 0.866 0.0200 +1RF O7 H12 SINGLE n 0.972 0.0180 0.866 0.0200 +1RF O6 H13 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -118,47 +149,47 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1RF H13 O6 V2 120.000 3.000 -1RF O6 V2 O3 119.985 3.000 -1RF O6 V2 O4 89.989 3.000 -1RF O6 V2 O7 120.023 3.000 -1RF O6 V2 O1 90.022 3.000 -1RF O3 V2 O4 89.983 3.000 -1RF O3 V2 O7 119.992 3.000 -1RF O4 V2 O7 89.979 3.000 -1RF O3 V2 O1 89.979 3.000 -1RF O4 V2 O1 179.952 3.000 -1RF O7 V2 O1 90.047 3.000 -1RF V2 O3 H10 120.000 3.000 -1RF V2 O4 H11 120.000 3.000 -1RF V2 O7 H12 120.000 3.000 -1RF V2 O1 C1 120.000 3.000 -1RF O1 C1 H1 109.470 3.000 -1RF O1 C1 H2 109.470 3.000 -1RF O1 C1 C2 109.470 3.000 -1RF H1 C1 H2 107.900 3.000 -1RF H1 C1 C2 109.470 3.000 -1RF H2 C1 C2 109.470 3.000 -1RF C1 C2 H3 109.470 3.000 -1RF C1 C2 H4 109.470 3.000 -1RF C1 C2 O8 109.470 3.000 -1RF H3 C2 H4 107.900 3.000 -1RF H3 C2 O8 109.470 3.000 -1RF H4 C2 O8 109.470 3.000 -1RF C2 O8 C3 111.800 3.000 -1RF O8 C3 H5 109.470 3.000 -1RF O8 C3 H6 109.470 3.000 -1RF O8 C3 C4 109.470 3.000 -1RF H5 C3 H6 107.900 3.000 -1RF H5 C3 C4 109.470 3.000 -1RF H6 C3 C4 109.470 3.000 -1RF C3 C4 H7 109.470 3.000 -1RF C3 C4 H8 109.470 3.000 -1RF C3 C4 O9 109.470 3.000 -1RF H7 C4 H8 107.900 3.000 -1RF H7 C4 O9 109.470 3.000 -1RF H8 C4 O9 109.470 3.000 -1RF C4 O9 H9 109.470 3.000 +1RF V2 O1 C1 109.47 5.0 +1RF V2 O7 H12 109.47 5.0 +1RF V2 O3 H10 109.47 5.0 +1RF V2 O6 H13 109.47 5.0 +1RF V2 O4 H11 109.47 5.0 +1RF C2 C1 O1 101.903 3.00 +1RF C2 C1 H1 113.786 3.00 +1RF C2 C1 H2 113.786 3.00 +1RF O1 C1 H1 110.323 3.00 +1RF O1 C1 H2 110.323 3.00 +1RF H1 C1 H2 108.428 1.50 +1RF O8 C2 C1 110.258 3.00 +1RF O8 C2 H3 109.645 1.50 +1RF O8 C2 H4 109.645 1.50 +1RF C1 C2 H3 109.180 3.00 +1RF C1 C2 H4 109.180 3.00 +1RF H3 C2 H4 108.266 1.87 +1RF O8 C3 C4 109.326 3.00 +1RF O8 C3 H5 109.645 1.50 +1RF O8 C3 H6 109.645 1.50 +1RF C4 C3 H5 109.878 1.50 +1RF C4 C3 H6 109.878 1.50 +1RF H5 C3 H6 108.266 1.87 +1RF C3 C4 O9 112.358 3.00 +1RF C3 C4 H7 109.102 1.50 +1RF C3 C4 H8 109.102 1.50 +1RF O9 C4 H7 109.097 1.50 +1RF O9 C4 H8 109.097 1.50 +1RF H7 C4 H8 108.164 2.89 +1RF C4 O9 H9 109.026 3.00 +1RF C3 O8 C2 112.877 3.00 +1RF O1 V2 O7 90.48 6.02 +1RF O1 V2 O3 90.48 6.02 +1RF O1 V2 O6 90.48 6.02 +1RF O1 V2 O4 165.06 6.07 +1RF O7 V2 O3 119.94 9.23 +1RF O7 V2 O6 119.94 9.23 +1RF O7 V2 O4 90.48 6.02 +1RF O3 V2 O6 119.94 9.23 +1RF O3 V2 O4 90.48 6.02 +1RF O6 V2 O4 90.48 6.02 loop_ _chem_comp_tor.comp_id @@ -170,29 +201,19 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1RF var_1 H13 O6 V2 O1 180.000 20.000 3 -1RF var_2 O6 V2 O3 H10 -89.965 20.000 3 -1RF var_3 O6 V2 O4 H11 59.973 20.000 3 -1RF var_4 O6 V2 O7 H12 -90.055 20.000 3 -1RF var_5 O6 V2 O1 C1 180.000 20.000 3 -1RF var_6 V2 O1 C1 C2 -179.966 20.000 3 -1RF var_7 O1 C1 C2 O8 180.000 20.000 3 -1RF var_8 C1 C2 O8 C3 179.980 20.000 3 -1RF var_9 C2 O8 C3 C4 179.972 20.000 3 -1RF var_10 O8 C3 C4 O9 180.000 20.000 3 -1RF var_11 C3 C4 O9 H9 179.966 20.000 3 +1RF sp3_sp3_1 O1 C1 C2 O8 180.000 10.0 3 +1RF sp3_sp3_2 C1 C2 O8 C3 180.000 10.0 3 +1RF sp3_sp3_3 O8 C3 C4 O9 180.000 10.0 3 +1RF sp3_sp3_4 C4 C3 O8 C2 180.000 10.0 3 +1RF sp3_sp3_5 C3 C4 O9 H9 180.000 10.0 3 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -1RF chir_01 V2 O4 O1 O6 cross3 O3 O7 . . . +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1RF acedrg 311 'dictionary generator' +1RF 'acedrg_database' 12 'data source' +1RF rdkit 2019.09.1 'Chemoinformatics tool' +1RF servalcat 0.4.93 'optimization tool' +1RF metalCoord 0.1.63 'metal coordination analysis' diff --git a/2/2FH.cif b/2/2FH.cif index 50b1b501d..78ba5db73 100644 --- a/2/2FH.cif +++ b/2/2FH.cif @@ -7,101 +7,102 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2FH 2FH '2-PHENYLHEME ' NON-POLYMER 83 49 . +2FH 2FH 2-PHENYLHEME NON-POLYMER 82 48 . data_comp_2FH loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2FH O2D O OC -0.500 -4.885 -3.440 -2.795 -2FH CGD C C 0.000 -4.971 -3.342 -1.551 -2FH O1D O OC -0.500 -6.063 -3.556 -0.980 -2FH CBD C CH2 0.000 -3.757 -2.967 -0.740 -2FH HBD1 H H 0.000 -3.533 -3.766 -0.030 -2FH HBD2 H H 0.000 -3.956 -2.042 -0.194 -2FH CAD C CH2 0.000 -2.563 -2.763 -1.674 -2FH HAD1 H H 0.000 -2.789 -1.965 -2.384 -2FH HAD2 H H 0.000 -2.366 -3.688 -2.219 -2FH C3D C CR5 0.000 -1.349 -2.387 -0.863 -2FH C2D C CR5 0.000 -0.428 -3.272 -0.322 -2FH CMD C CH3 0.000 -0.466 -4.773 -0.444 -2FH HMD3 H H 0.000 -0.929 -5.041 -1.358 -2FH HMD2 H H 0.000 0.522 -5.154 -0.423 -2FH HMD1 H H 0.000 -1.018 -5.179 0.364 -2FH C1D C CR5 0.000 0.537 -2.532 0.352 -2FH CHD C C1 0.000 1.467 -2.733 1.374 -2FH HHD H H 0.000 1.468 -3.706 1.836 -2FH C4D C CR5 0.000 -0.962 -1.098 -0.528 -2FH ND N NT 0.000 0.373 -1.287 -0.229 -2FH FE FE FE 0.000 1.575 0.108 -0.008 -2FH NC N NT 1.000 2.673 -0.640 1.266 -2FH C4C C CR5 0.000 2.401 -1.808 1.867 -2FH C3C C CR5 0.000 3.395 -1.845 2.949 -2FH CAC C C1 0.000 3.321 -2.590 4.218 -2FH HAC H H 0.000 4.128 -2.526 4.928 -2FH CBC C C2 0.000 2.259 -3.341 4.486 -2FH HBC2 H H 0.000 1.450 -3.408 3.776 -2FH HBC1 H H 0.000 2.202 -3.887 5.415 -2FH C2C C CR5 0.000 4.424 -1.015 2.503 -2FH CMC C CH3 0.000 5.714 -0.708 3.219 -2FH HMC3 H H 0.000 5.991 -1.536 3.818 -2FH HMC2 H H 0.000 6.475 -0.516 2.508 -2FH HMC1 H H 0.000 5.582 0.144 3.834 -2FH C1C C CR5 0.000 4.015 -0.523 1.246 -2FH CHC C C1 0.000 4.730 -0.120 0.094 -2FH HHC H H 0.000 5.799 -0.250 0.124 -2FH NB N NT 0.000 2.867 0.738 -1.184 -2FH C4B C CR5 0.000 4.205 0.425 -1.072 -2FH C3B C CR5 0.000 4.717 0.905 -2.293 -2FH CAB C C1 0.000 5.974 0.487 -2.940 -2FH HAB H H 0.000 6.268 0.925 -3.879 -2FH CBB C C2 0.000 6.745 -0.430 -2.365 -2FH HBB2 H H 0.000 6.454 -0.871 -1.424 -2FH HBB1 H H 0.000 7.665 -0.737 -2.836 -2FH C2B C CR5 0.000 3.802 1.860 -2.779 -2FH CMB C CH3 0.000 3.962 2.680 -4.033 -2FH HMB3 H H 0.000 4.528 2.134 -4.742 -2FH HMB2 H H 0.000 3.007 2.899 -4.436 -2FH HMB1 H H 0.000 4.463 3.584 -3.802 -2FH C1B C CR5 0.000 2.726 1.915 -1.901 -2FH CHB C C1 0.000 1.708 2.829 -1.615 -2FH HHB H H 0.000 1.709 3.740 -2.189 -2FH CHA C C 0.000 -1.563 0.167 -0.398 -2FH CG C CR6 0.000 -3.017 0.231 -0.644 -2FH CD2 C CR16 0.000 -3.508 0.238 -1.953 -2FH HD2 H H 0.000 -2.822 0.197 -2.790 -2FH CE2 C CR16 0.000 -4.867 0.297 -2.175 -2FH HE2 H H 0.000 -5.249 0.302 -3.188 -2FH CZ C CR16 0.000 -5.745 0.350 -1.106 -2FH HZ H H 0.000 -6.812 0.392 -1.287 -2FH CE1 C CR16 0.000 -5.266 0.349 0.192 -2FH HE1 H H 0.000 -5.959 0.395 1.023 -2FH CD1 C CR16 0.000 -3.909 0.290 0.430 -2FH HD1 H H 0.000 -3.536 0.289 1.447 -2FH C1A C CR5 0.000 -0.927 1.391 -0.056 -2FH NA N NT 1.000 0.409 1.530 -0.043 -2FH C4A C CR5 0.000 0.683 2.694 -0.663 -2FH C3A C CR5 0.000 -0.389 3.555 -0.184 -2FH CMA C CH3 0.000 -0.394 5.061 -0.121 -2FH HMA3 H H 0.000 0.212 5.449 -0.898 -2FH HMA2 H H 0.000 -1.385 5.416 -0.236 -2FH HMA1 H H 0.000 -0.013 5.377 0.815 -2FH C2A C CR5 0.000 -1.399 2.697 0.200 -2FH CAA C CH2 0.000 -2.738 3.077 0.777 -2FH HAA1 H H 0.000 -3.500 2.386 0.411 -2FH HAA2 H H 0.000 -2.991 4.093 0.468 -2FH CBA C CH2 0.000 -2.674 3.007 2.304 -2FH HBA1 H H 0.000 -1.972 3.758 2.673 -2FH HBA2 H H 0.000 -2.337 2.014 2.609 -2FH CGA C C 0.000 -4.043 3.272 2.876 -2FH O1A O OC -0.500 -5.007 3.502 2.112 -2FH O2A O OC -0.500 -4.214 3.262 4.115 +2FH FE FE FE FE 2.00 1.723 -0.081 -0.260 +2FH CHA CHA C C 0 -1.770 0.089 -0.518 +2FH CHB CHB C C1 0 2.014 3.069 -1.228 +2FH CHC CHC C C1 0 5.209 -0.250 -0.007 +2FH CHD CHD C C1 0 1.532 -2.982 1.330 +2FH NA NA N NRD5 1 0.295 1.357 -0.804 +2FH C1A C1A C CR5 0 -1.088 1.377 -0.682 +2FH C2A C2A C CR5 0 -1.518 2.779 -0.786 +2FH C3A C3A C CR5 0 -0.363 3.491 -0.976 +2FH C4A C4A C CR5 0 0.698 2.635 -1.029 +2FH CAA CAA C CH2 0 -2.892 3.399 -0.687 +2FH CBA CBA C CH2 0 -3.256 3.942 0.697 +2FH CGA CGA C C 0 -4.747 4.101 0.987 +2FH O1A O1A O O 0 -5.405 4.911 0.299 +2FH O2A O2A O OC -1 -5.236 3.422 1.915 +2FH CMA CMA C CH3 0 -0.268 4.991 -1.138 +2FH NB NB N NRD5 -1 3.371 1.231 -0.535 +2FH C1B C1B C CR5 0 3.248 2.458 -1.073 +2FH C2B C2B C CR5 0 4.498 2.954 -1.452 +2FH C3B C3B C CR5 0 5.472 1.995 -1.108 +2FH C4B C4B C CR5 0 4.738 0.955 -0.539 +2FH CMB CMB C CH3 0 4.791 4.274 -2.116 +2FH CAB CAB C C1 0 6.938 2.172 -1.359 +2FH CBB CBB C C2 0 8.011 1.452 -1.117 +2FH NC NC N NRD5 1 3.163 -1.410 0.530 +2FH C1C C1C C CR5 0 4.515 -1.300 0.582 +2FH C2C C2C C CR5 0 5.059 -2.332 1.341 +2FH C3C C3C C CR5 0 4.004 -3.171 1.756 +2FH C4C C4C C CR5 0 2.859 -2.564 1.236 +2FH CMC CMC C CH3 0 6.516 -2.552 1.655 +2FH CAC CAC C C1 0 4.203 -4.406 2.578 +2FH CBC CBC C C2 0 3.403 -5.327 3.068 +2FH ND ND N NRD5 -1 0.090 -1.240 0.364 +2FH C1D C1D C CR5 0 0.326 -2.505 0.806 +2FH C2D C2D C CR5 0 -0.750 -3.308 0.551 +2FH C3D C3D C CR5 0 -1.762 -2.561 0.013 +2FH C4D C4D C CR5 0 -1.219 -1.200 -0.088 +2FH CMD CMD C CH3 0 -0.832 -4.793 0.821 +2FH CAD CAD C CH2 0 -3.114 -3.110 -0.378 +2FH CBD CBD C CH2 0 -4.167 -3.167 0.728 +2FH CGD CGD C C 0 -5.492 -3.796 0.308 +2FH O1D O1D O OC -1 -6.374 -3.047 -0.164 +2FH O2D O2D O O 0 -5.629 -5.029 0.457 +2FH CG CG C CR6 0 -3.268 0.084 -0.633 +2FH CD1 CD1 C CR16 0 -4.078 0.536 0.402 +2FH CD2 CD2 C CR16 0 -3.858 -0.110 -1.879 +2FH CE1 CE1 C CR16 0 -5.455 0.582 0.251 +2FH CE2 CE2 C CR16 0 -5.233 -0.061 -2.027 +2FH CZ CZ C CR16 0 -6.029 0.297 -0.966 +2FH HHB HHB H H 0 2.081 3.942 -1.584 +2FH HHC HHC H H 0 6.137 -0.387 -0.104 +2FH HHD HHD H H 0 1.424 -3.674 1.960 +2FH HAA1 HAA1 H H 0 -3.568 2.754 -0.966 +2FH HAA2 HAA2 H H 0 -2.967 4.132 -1.336 +2FH HBA1 HBA1 H H 0 -2.827 4.821 0.808 +2FH HBA2 HBA2 H H 0 -2.871 3.343 1.378 +2FH HMA1 HMA1 H H 0 0.460 5.336 -0.597 +2FH HMA2 HMA2 H H 0 -1.087 5.423 -0.855 +2FH HMA3 HMA3 H H 0 -0.101 5.206 -2.070 +2FH HMB1 HMB1 H H 0 5.591 4.667 -1.732 +2FH HMB2 HMB2 H H 0 4.054 4.889 -1.987 +2FH HMB3 HMB3 H H 0 4.928 4.135 -3.068 +2FH HAB HAB H H 0 7.178 2.972 -1.797 +2FH HBB1 HBB1 H H 0 8.858 1.776 -1.375 +2FH HBB2 HBB2 H H 0 7.941 0.616 -0.690 +2FH HMC1 HMC1 H H 0 6.614 -2.860 2.571 +2FH HMC2 HMC2 H H 0 7.010 -1.724 1.556 +2FH HMC3 HMC3 H H 0 6.882 -3.219 1.052 +2FH HAC HAC H H 0 5.098 -4.599 2.808 +2FH HBC1 HBC1 H H 0 3.763 -6.034 3.579 +2FH HBC2 HBC2 H H 0 2.476 -5.292 2.909 +2FH HMD1 HMD1 H H 0 -1.749 -5.058 0.987 +2FH HMD2 HMD2 H H 0 -0.309 -5.024 1.604 +2FH HMD3 HMD3 H H 0 -0.492 -5.281 0.054 +2FH HAD1 HAD1 H H 0 -3.003 -4.016 -0.741 +2FH HAD2 HAD2 H H 0 -3.472 -2.596 -1.124 +2FH HBD1 HBD1 H H 0 -4.342 -2.255 1.051 +2FH HBD2 HBD2 H H 0 -3.803 -3.683 1.484 +2FH HD1 HD1 H H 0 -3.698 0.711 1.246 +2FH HD2 HD2 H H 0 -3.323 -0.379 -2.607 +2FH HE1 HE1 H H 0 -5.999 0.829 0.981 +2FH HE2 HE2 H H 0 -5.623 -0.258 -2.863 +2FH HZ HZ H H 0 -6.966 0.346 -1.071 loop_ _chem_comp_tree.comp_id @@ -109,199 +110,287 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -2FH O2D n/a CGD START -2FH CGD O2D CBD . -2FH O1D CGD . . -2FH CBD CGD CAD . -2FH HBD1 CBD . . -2FH HBD2 CBD . . -2FH CAD CBD C3D . -2FH HAD1 CAD . . -2FH HAD2 CAD . . -2FH C3D CAD C4D . -2FH C2D C3D C1D . -2FH CMD C2D HMD1 . -2FH HMD3 CMD . . -2FH HMD2 CMD . . -2FH HMD1 CMD . . -2FH C1D C2D CHD . -2FH CHD C1D HHD . -2FH HHD CHD . . -2FH C4D C3D CHA . -2FH ND C4D FE . -2FH FE ND NB . -2FH NC FE C4C . -2FH C4C NC C3C . -2FH C3C C4C C2C . -2FH CAC C3C CBC . -2FH HAC CAC . . -2FH CBC CAC HBC1 . -2FH HBC2 CBC . . -2FH HBC1 CBC . . -2FH C2C C3C C1C . -2FH CMC C2C HMC1 . -2FH HMC3 CMC . . -2FH HMC2 CMC . . -2FH HMC1 CMC . . -2FH C1C C2C CHC . -2FH CHC C1C HHC . -2FH HHC CHC . . -2FH NB FE C4B . -2FH C4B NB C3B . -2FH C3B C4B C2B . -2FH CAB C3B CBB . -2FH HAB CAB . . -2FH CBB CAB HBB1 . -2FH HBB2 CBB . . -2FH HBB1 CBB . . -2FH C2B C3B C1B . -2FH CMB C2B HMB1 . -2FH HMB3 CMB . . -2FH HMB2 CMB . . -2FH HMB1 CMB . . -2FH C1B C2B CHB . -2FH CHB C1B HHB . -2FH HHB CHB . . -2FH CHA C4D C1A . -2FH CG CHA CD2 . -2FH CD2 CG CE2 . -2FH HD2 CD2 . . -2FH CE2 CD2 CZ . -2FH HE2 CE2 . . -2FH CZ CE2 CE1 . -2FH HZ CZ . . -2FH CE1 CZ CD1 . -2FH HE1 CE1 . . -2FH CD1 CE1 HD1 . -2FH HD1 CD1 . . -2FH C1A CHA NA . -2FH NA C1A C4A . -2FH C4A NA C3A . -2FH C3A C4A C2A . -2FH CMA C3A HMA1 . -2FH HMA3 CMA . . -2FH HMA2 CMA . . -2FH HMA1 CMA . . -2FH C2A C3A CAA . -2FH CAA C2A CBA . -2FH HAA1 CAA . . -2FH HAA2 CAA . . -2FH CBA CAA CGA . -2FH HBA1 CBA . . -2FH HBA2 CBA . . -2FH CGA CBA O2A . -2FH O1A CGA . . -2FH O2A CGA . END -2FH FE NA . ADD -2FH CHB C4A . ADD -2FH CHC C4B . ADD -2FH CHD C4C . ADD -2FH C1A C2A . ADD -2FH NB C1B . ADD -2FH NC C1C . ADD -2FH ND C1D . ADD -2FH CG CD1 . ADD +2FH O2D n/a CGD START +2FH CGD O2D CBD . +2FH O1D CGD . . +2FH CBD CGD CAD . +2FH HBD1 CBD . . +2FH HBD2 CBD . . +2FH CAD CBD C3D . +2FH HAD1 CAD . . +2FH HAD2 CAD . . +2FH C3D CAD C4D . +2FH C2D C3D C1D . +2FH CMD C2D HMD1 . +2FH HMD3 CMD . . +2FH HMD2 CMD . . +2FH HMD1 CMD . . +2FH C1D C2D CHD . +2FH CHD C1D HHD . +2FH HHD CHD . . +2FH C4D C3D CHA . +2FH ND C4D FE . +2FH FE ND NB . +2FH NC FE C4C . +2FH C4C NC C3C . +2FH C3C C4C C2C . +2FH CAC C3C CBC . +2FH HAC CAC . . +2FH CBC CAC HBC1 . +2FH HBC2 CBC . . +2FH HBC1 CBC . . +2FH C2C C3C C1C . +2FH CMC C2C HMC1 . +2FH HMC3 CMC . . +2FH HMC2 CMC . . +2FH HMC1 CMC . . +2FH C1C C2C CHC . +2FH CHC C1C HHC . +2FH HHC CHC . . +2FH NB FE C4B . +2FH C4B NB C3B . +2FH C3B C4B C2B . +2FH CAB C3B CBB . +2FH HAB CAB . . +2FH CBB CAB HBB1 . +2FH HBB2 CBB . . +2FH HBB1 CBB . . +2FH C2B C3B C1B . +2FH CMB C2B HMB1 . +2FH HMB3 CMB . . +2FH HMB2 CMB . . +2FH HMB1 CMB . . +2FH C1B C2B CHB . +2FH CHB C1B HHB . +2FH HHB CHB . . +2FH CHA C4D C1A . +2FH CG CHA CD2 . +2FH CD2 CG CE2 . +2FH HD2 CD2 . . +2FH CE2 CD2 CZ . +2FH HE2 CE2 . . +2FH CZ CE2 CE1 . +2FH HZ CZ . . +2FH CE1 CZ CD1 . +2FH HE1 CE1 . . +2FH CD1 CE1 HD1 . +2FH HD1 CD1 . . +2FH C1A CHA NA . +2FH NA C1A C4A . +2FH C4A NA C3A . +2FH C3A C4A C2A . +2FH CMA C3A HMA1 . +2FH HMA3 CMA . . +2FH HMA2 CMA . . +2FH HMA1 CMA . . +2FH C2A C3A CAA . +2FH CAA C2A CBA . +2FH HAA1 CAA . . +2FH HAA2 CAA . . +2FH CBA CAA CGA . +2FH HBA1 CBA . . +2FH HBA2 CBA . . +2FH CGA CBA O2A . +2FH O1A CGA . . +2FH O2A CGA . END +2FH FE NA . ADD +2FH CHB C4A . ADD +2FH CHC C4B . ADD +2FH CHD C4C . ADD +2FH C1A C2A . ADD +2FH NB C1B . ADD +2FH NC C1C . ADD +2FH ND C1D . ADD +2FH CG CD1 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2FH CHA C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +2FH CHB C(C[5a]C[5a]N[5a])2(H) +2FH CHC C(C[5a]C[5a]N[5a])2(H) +2FH CHD C(C[5a]C[5a]N[5a])2(H) +2FH NA N[5a](C[5a]C[5a]C)2{2|C<4>} +2FH C1A C[5a](CC[5a]C[6a])(C[5a]C[5a]C)(N[5a]C[5a]){1|C<3>,1|C<4>} +2FH C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +2FH C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +2FH C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +2FH CAA C(C[5a]C[5a]2)(CCHH)(H)2 +2FH CBA C(CC[5a]HH)(COO)(H)2 +2FH CGA C(CCHH)(O)2 +2FH O1A O(CCO) +2FH O2A O(CCO) +2FH CMA C(C[5a]C[5a]2)(H)3 +2FH NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +2FH C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +2FH C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +2FH C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +2FH C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +2FH CMB C(C[5a]C[5a]2)(H)3 +2FH CAB C(C[5a]C[5a]2)(CHH)(H) +2FH CBB C(CC[5a]H)(H)2 +2FH NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +2FH C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +2FH C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +2FH C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +2FH C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +2FH CMC C(C[5a]C[5a]2)(H)3 +2FH CAC C(C[5a]C[5a]2)(CHH)(H) +2FH CBC C(CC[5a]H)(H)2 +2FH ND N[5a](C[5a]C[5a]C)2{2|C<4>} +2FH C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +2FH C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +2FH C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +2FH C4D C[5a](CC[5a]C[6a])(C[5a]C[5a]C)(N[5a]C[5a]){1|C<3>,1|C<4>} +2FH CMD C(C[5a]C[5a]2)(H)3 +2FH CAD C(C[5a]C[5a]2)(CCHH)(H)2 +2FH CBD C(CC[5a]HH)(COO)(H)2 +2FH CGD C(CCHH)(O)2 +2FH O1D O(CCO) +2FH O2D O(CCO) +2FH CG C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +2FH CD1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +2FH CD2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +2FH CE1 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +2FH CE2 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +2FH CZ C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +2FH HHB H(CC[5a]2) +2FH HHC H(CC[5a]2) +2FH HHD H(CC[5a]2) +2FH HAA1 H(CC[5a]CH) +2FH HAA2 H(CC[5a]CH) +2FH HBA1 H(CCCH) +2FH HBA2 H(CCCH) +2FH HMA1 H(CC[5a]HH) +2FH HMA2 H(CC[5a]HH) +2FH HMA3 H(CC[5a]HH) +2FH HMB1 H(CC[5a]HH) +2FH HMB2 H(CC[5a]HH) +2FH HMB3 H(CC[5a]HH) +2FH HAB H(CC[5a]C) +2FH HBB1 H(CCH) +2FH HBB2 H(CCH) +2FH HMC1 H(CC[5a]HH) +2FH HMC2 H(CC[5a]HH) +2FH HMC3 H(CC[5a]HH) +2FH HAC H(CC[5a]C) +2FH HBC1 H(CCH) +2FH HBC2 H(CCH) +2FH HMD1 H(CC[5a]HH) +2FH HMD2 H(CC[5a]HH) +2FH HMD3 H(CC[5a]HH) +2FH HAD1 H(CC[5a]CH) +2FH HAD2 H(CC[5a]CH) +2FH HBD1 H(CCCH) +2FH HBD2 H(CCCH) +2FH HD1 H(C[6a]C[6a]2) +2FH HD2 H(C[6a]C[6a]2) +2FH HE1 H(C[6a]C[6a]2) +2FH HE2 H(C[6a]C[6a]2) +2FH HZ H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2FH FE NA single 1.945 0.020 1.945 0.020 -2FH NB FE single 1.945 0.020 1.945 0.020 -2FH NC FE single 1.945 0.020 1.945 0.020 -2FH FE ND single 1.945 0.020 1.945 0.020 -2FH C1A CHA double 1.490 0.020 1.490 0.020 -2FH CHA C4D single 1.490 0.020 1.490 0.020 -2FH CG CHA single 1.500 0.020 1.500 0.020 -2FH CHB C4A single 1.483 0.020 1.483 0.020 -2FH CHB C1B double 1.483 0.020 1.483 0.020 -2FH HHB CHB single 1.082 0.013 0.975 0.010 -2FH CHC C4B double 1.483 0.020 1.483 0.020 -2FH CHC C1C single 1.483 0.020 1.483 0.020 -2FH HHC CHC single 1.082 0.013 0.975 0.010 -2FH CHD C4C double 1.483 0.020 1.483 0.020 -2FH CHD C1D single 1.483 0.020 1.483 0.020 -2FH HHD CHD single 1.082 0.013 0.975 0.010 -2FH NA C1A single 1.455 0.020 1.455 0.020 -2FH C4A NA double 1.455 0.020 1.455 0.020 -2FH C1A C2A single 1.490 0.020 1.490 0.020 -2FH C2A C3A double 1.490 0.020 1.490 0.020 -2FH CAA C2A single 1.510 0.020 1.510 0.020 -2FH C3A C4A single 1.490 0.020 1.490 0.020 -2FH CMA C3A single 1.506 0.020 1.506 0.020 -2FH CBA CAA single 1.524 0.020 1.524 0.020 -2FH HAA1 CAA single 1.089 0.010 0.989 0.005 -2FH HAA2 CAA single 1.089 0.010 0.989 0.005 -2FH CGA CBA single 1.510 0.020 1.510 0.020 -2FH HBA1 CBA single 1.089 0.010 0.989 0.005 -2FH HBA2 CBA single 1.089 0.010 0.989 0.005 -2FH O1A CGA deloc 1.250 0.020 1.250 0.020 -2FH O2A CGA deloc 1.250 0.020 1.250 0.020 -2FH HMA1 CMA single 1.089 0.010 0.989 0.005 -2FH HMA2 CMA single 1.089 0.010 0.989 0.005 -2FH HMA3 CMA single 1.089 0.010 0.989 0.005 -2FH NB C1B single 1.455 0.020 1.455 0.020 -2FH C4B NB single 1.455 0.020 1.455 0.020 -2FH C1B C2B single 1.490 0.020 1.490 0.020 -2FH C2B C3B double 1.490 0.020 1.490 0.020 -2FH CMB C2B single 1.506 0.020 1.506 0.020 -2FH C3B C4B single 1.490 0.020 1.490 0.020 -2FH CAB C3B single 1.483 0.020 1.483 0.020 -2FH HMB1 CMB single 1.089 0.010 0.989 0.005 -2FH HMB2 CMB single 1.089 0.010 0.989 0.005 -2FH HMB3 CMB single 1.089 0.010 0.989 0.005 -2FH CBB CAB double 1.320 0.020 1.320 0.020 -2FH HAB CAB single 1.082 0.013 0.975 0.010 -2FH HBB1 CBB single 1.082 0.013 0.975 0.010 -2FH HBB2 CBB single 1.082 0.013 0.975 0.010 -2FH NC C1C double 1.455 0.020 1.455 0.020 -2FH C4C NC single 1.455 0.020 1.455 0.020 -2FH C1C C2C single 1.490 0.020 1.490 0.020 -2FH C2C C3C double 1.490 0.020 1.490 0.020 -2FH CMC C2C single 1.506 0.020 1.506 0.020 -2FH C3C C4C single 1.490 0.020 1.490 0.020 -2FH CAC C3C single 1.483 0.020 1.483 0.020 -2FH HMC1 CMC single 1.089 0.010 0.989 0.005 -2FH HMC2 CMC single 1.089 0.010 0.989 0.005 -2FH HMC3 CMC single 1.089 0.010 0.989 0.005 -2FH CBC CAC double 1.320 0.020 1.320 0.020 -2FH HAC CAC single 1.082 0.013 0.975 0.010 -2FH HBC1 CBC single 1.082 0.013 0.975 0.010 -2FH HBC2 CBC single 1.082 0.013 0.975 0.010 -2FH ND C1D single 1.455 0.020 1.455 0.020 -2FH ND C4D single 1.455 0.020 1.455 0.020 -2FH C1D C2D double 1.490 0.020 1.490 0.020 -2FH C2D C3D single 1.490 0.020 1.490 0.020 -2FH CMD C2D single 1.506 0.020 1.506 0.020 -2FH C4D C3D double 1.490 0.020 1.490 0.020 -2FH C3D CAD single 1.510 0.020 1.510 0.020 -2FH HMD1 CMD single 1.089 0.010 0.989 0.005 -2FH HMD2 CMD single 1.089 0.010 0.989 0.005 -2FH HMD3 CMD single 1.089 0.010 0.989 0.005 -2FH CAD CBD single 1.524 0.020 1.524 0.020 -2FH HAD1 CAD single 1.089 0.010 0.989 0.005 -2FH HAD2 CAD single 1.089 0.010 0.989 0.005 -2FH CBD CGD single 1.510 0.020 1.510 0.020 -2FH HBD1 CBD single 1.089 0.010 0.989 0.005 -2FH HBD2 CBD single 1.089 0.010 0.989 0.005 -2FH O1D CGD deloc 1.250 0.020 1.250 0.020 -2FH CGD O2D deloc 1.250 0.020 1.250 0.020 -2FH CG CD1 double 1.390 0.020 1.390 0.020 -2FH CD2 CG single 1.390 0.020 1.390 0.020 -2FH CD1 CE1 single 1.390 0.020 1.390 0.020 -2FH HD1 CD1 single 1.082 0.013 0.975 0.010 -2FH CE2 CD2 double 1.390 0.020 1.390 0.020 -2FH HD2 CD2 single 1.082 0.013 0.975 0.010 -2FH CE1 CZ double 1.390 0.020 1.390 0.020 -2FH HE1 CE1 single 1.082 0.013 0.975 0.010 -2FH CZ CE2 single 1.390 0.020 1.390 0.020 -2FH HE2 CE2 single 1.082 0.013 0.975 0.010 -2FH HZ CZ single 1.082 0.013 0.975 0.010 +2FH FE NA SINGLE n 1.9 0.06 1.9 0.06 +2FH FE NB SINGLE n 1.9 0.06 1.9 0.06 +2FH FE NC SINGLE n 1.9 0.06 1.9 0.06 +2FH FE ND SINGLE n 1.9 0.06 1.9 0.06 +2FH CHA C1A SINGLE n 1.402 0.0200 1.402 0.0200 +2FH CHA C4D DOUBLE n 1.402 0.0200 1.402 0.0200 +2FH CHA CG SINGLE n 1.497 0.0112 1.497 0.0112 +2FH CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +2FH CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 +2FH CHC C4B SINGLE n 1.407 0.0200 1.407 0.0200 +2FH CHC C1C DOUBLE n 1.393 0.0200 1.393 0.0200 +2FH CHD C4C SINGLE n 1.407 0.0200 1.407 0.0200 +2FH CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +2FH NA C1A DOUBLE y 1.359 0.0200 1.359 0.0200 +2FH NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +2FH C1A C2A SINGLE y 1.402 0.0200 1.402 0.0200 +2FH C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +2FH C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +2FH C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +2FH C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +2FH CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +2FH CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +2FH CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +2FH CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +2FH NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +2FH NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +2FH C1B C2B DOUBLE y 1.379 0.0175 1.379 0.0175 +2FH C2B C3B SINGLE y 1.401 0.0200 1.401 0.0200 +2FH C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +2FH C3B C4B DOUBLE y 1.388 0.0111 1.388 0.0111 +2FH C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +2FH CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +2FH NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +2FH NC C4C DOUBLE y 1.388 0.0142 1.388 0.0142 +2FH C1C C2C SINGLE y 1.379 0.0175 1.379 0.0175 +2FH C2C C3C DOUBLE y 1.401 0.0200 1.401 0.0200 +2FH C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +2FH C3C C4C SINGLE y 1.388 0.0111 1.388 0.0111 +2FH C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +2FH CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +2FH ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +2FH ND C4D SINGLE y 1.359 0.0200 1.359 0.0200 +2FH C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +2FH C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +2FH C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +2FH C3D C4D SINGLE y 1.402 0.0200 1.402 0.0200 +2FH C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +2FH CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +2FH CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +2FH CGD O1D SINGLE n 1.249 0.0161 1.249 0.0161 +2FH CGD O2D DOUBLE n 1.249 0.0161 1.249 0.0161 +2FH CG CD1 DOUBLE y 1.388 0.0127 1.388 0.0127 +2FH CG CD2 SINGLE y 1.388 0.0127 1.388 0.0127 +2FH CD1 CE1 SINGLE y 1.385 0.0100 1.385 0.0100 +2FH CD2 CE2 DOUBLE y 1.385 0.0100 1.385 0.0100 +2FH CE1 CZ DOUBLE y 1.376 0.0130 1.376 0.0130 +2FH CE2 CZ SINGLE y 1.376 0.0130 1.376 0.0130 +2FH CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +2FH CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +2FH CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +2FH CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +2FH CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +2FH CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +2FH CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +2FH CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +2FH CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +2FH CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +2FH CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +2FH CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +2FH CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +2FH CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +2FH CBB HBB1 SINGLE n 1.085 0.0150 0.943 0.0100 +2FH CBB HBB2 SINGLE n 1.085 0.0150 0.943 0.0100 +2FH CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +2FH CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +2FH CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +2FH CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +2FH CBC HBC1 SINGLE n 1.085 0.0150 0.943 0.0100 +2FH CBC HBC2 SINGLE n 1.085 0.0150 0.943 0.0100 +2FH CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +2FH CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +2FH CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +2FH CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +2FH CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +2FH CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +2FH CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 +2FH CD1 HD1 SINGLE n 1.085 0.0150 0.942 0.0169 +2FH CD2 HD2 SINGLE n 1.085 0.0150 0.942 0.0169 +2FH CE1 HE1 SINGLE n 1.085 0.0150 0.943 0.0175 +2FH CE2 HE2 SINGLE n 1.085 0.0150 0.943 0.0175 +2FH CZ HZ SINGLE n 1.085 0.0150 0.944 0.0170 loop_ _chem_comp_angle.comp_id @@ -310,168 +399,168 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2FH O2D CGD O1D 123.000 3.000 -2FH O2D CGD CBD 118.500 3.000 -2FH O1D CGD CBD 118.500 3.000 -2FH CGD CBD HBD1 109.470 3.000 -2FH CGD CBD HBD2 109.470 3.000 -2FH CGD CBD CAD 109.470 3.000 -2FH HBD1 CBD HBD2 107.900 3.000 -2FH HBD1 CBD CAD 109.470 3.000 -2FH HBD2 CBD CAD 109.470 3.000 -2FH CBD CAD HAD1 109.470 3.000 -2FH CBD CAD HAD2 109.470 3.000 -2FH CBD CAD C3D 109.470 3.000 -2FH HAD1 CAD HAD2 107.900 3.000 -2FH HAD1 CAD C3D 109.470 3.000 -2FH HAD2 CAD C3D 109.470 3.000 -2FH CAD C3D C2D 126.000 3.000 -2FH CAD C3D C4D 126.000 3.000 -2FH C2D C3D C4D 108.000 3.000 -2FH C3D C2D CMD 126.000 3.000 -2FH C3D C2D C1D 108.000 3.000 -2FH CMD C2D C1D 126.000 3.000 -2FH C2D CMD HMD3 109.470 3.000 -2FH C2D CMD HMD2 109.470 3.000 -2FH C2D CMD HMD1 109.470 3.000 -2FH HMD3 CMD HMD2 109.470 3.000 -2FH HMD3 CMD HMD1 109.470 3.000 -2FH HMD2 CMD HMD1 109.470 3.000 -2FH C2D C1D CHD 117.000 3.000 -2FH C2D C1D ND 108.000 3.000 -2FH CHD C1D ND 108.000 3.000 -2FH C1D CHD HHD 120.000 3.000 -2FH C1D CHD C4C 120.000 3.000 -2FH HHD CHD C4C 120.000 3.000 -2FH C3D C4D ND 108.000 3.000 -2FH C3D C4D CHA 117.000 3.000 -2FH ND C4D CHA 108.000 3.000 -2FH C4D ND FE 109.500 3.000 -2FH C4D ND C1D 109.500 3.000 -2FH FE ND C1D 109.500 3.000 -2FH ND FE NC 90.000 3.000 -2FH ND FE NB 90.000 3.000 -2FH ND FE NA 90.000 3.000 -2FH NC FE NB 90.000 3.000 -2FH NC FE NA 90.000 3.000 -2FH NB FE NA 90.000 3.000 -2FH FE NC C4C 109.500 3.000 -2FH FE NC C1C 109.500 3.000 -2FH C4C NC C1C 109.500 3.000 -2FH NC C4C C3C 108.000 3.000 -2FH NC C4C CHD 108.000 3.000 -2FH C3C C4C CHD 117.000 3.000 -2FH C4C C3C CAC 117.000 3.000 -2FH C4C C3C C2C 108.000 3.000 -2FH CAC C3C C2C 117.000 3.000 -2FH C3C CAC HAC 120.000 3.000 -2FH C3C CAC CBC 120.000 3.000 -2FH HAC CAC CBC 120.000 3.000 -2FH CAC CBC HBC2 120.000 3.000 -2FH CAC CBC HBC1 120.000 3.000 -2FH HBC2 CBC HBC1 120.000 3.000 -2FH C3C C2C CMC 126.000 3.000 -2FH C3C C2C C1C 108.000 3.000 -2FH CMC C2C C1C 126.000 3.000 -2FH C2C CMC HMC3 109.470 3.000 -2FH C2C CMC HMC2 109.470 3.000 -2FH C2C CMC HMC1 109.470 3.000 -2FH HMC3 CMC HMC2 109.470 3.000 -2FH HMC3 CMC HMC1 109.470 3.000 -2FH HMC2 CMC HMC1 109.470 3.000 -2FH C2C C1C CHC 117.000 3.000 -2FH C2C C1C NC 108.000 3.000 -2FH CHC C1C NC 108.000 3.000 -2FH C1C CHC HHC 120.000 3.000 -2FH C1C CHC C4B 120.000 3.000 -2FH HHC CHC C4B 120.000 3.000 -2FH FE NB C4B 109.500 3.000 -2FH FE NB C1B 109.500 3.000 -2FH C4B NB C1B 109.500 3.000 -2FH NB C4B C3B 108.000 3.000 -2FH NB C4B CHC 108.000 3.000 -2FH C3B C4B CHC 117.000 3.000 -2FH C4B C3B CAB 117.000 3.000 -2FH C4B C3B C2B 108.000 3.000 -2FH CAB C3B C2B 117.000 3.000 -2FH C3B CAB HAB 120.000 3.000 -2FH C3B CAB CBB 120.000 3.000 -2FH HAB CAB CBB 120.000 3.000 -2FH CAB CBB HBB2 120.000 3.000 -2FH CAB CBB HBB1 120.000 3.000 -2FH HBB2 CBB HBB1 120.000 3.000 -2FH C3B C2B CMB 126.000 3.000 -2FH C3B C2B C1B 108.000 3.000 -2FH CMB C2B C1B 126.000 3.000 -2FH C2B CMB HMB3 109.470 3.000 -2FH C2B CMB HMB2 109.470 3.000 -2FH C2B CMB HMB1 109.470 3.000 -2FH HMB3 CMB HMB2 109.470 3.000 -2FH HMB3 CMB HMB1 109.470 3.000 -2FH HMB2 CMB HMB1 109.470 3.000 -2FH C2B C1B CHB 117.000 3.000 -2FH C2B C1B NB 108.000 3.000 -2FH CHB C1B NB 108.000 3.000 -2FH C1B CHB HHB 120.000 3.000 -2FH C1B CHB C4A 120.000 3.000 -2FH HHB CHB C4A 120.000 3.000 -2FH C4D CHA CG 120.000 3.000 -2FH C4D CHA C1A 120.000 3.000 -2FH CG CHA C1A 120.000 3.000 -2FH CHA CG CD2 120.000 3.000 -2FH CHA CG CD1 120.000 3.000 -2FH CD2 CG CD1 120.000 3.000 -2FH CG CD2 HD2 120.000 3.000 -2FH CG CD2 CE2 120.000 3.000 -2FH HD2 CD2 CE2 120.000 3.000 -2FH CD2 CE2 HE2 120.000 3.000 -2FH CD2 CE2 CZ 120.000 3.000 -2FH HE2 CE2 CZ 120.000 3.000 -2FH CE2 CZ HZ 120.000 3.000 -2FH CE2 CZ CE1 120.000 3.000 -2FH HZ CZ CE1 120.000 3.000 -2FH CZ CE1 HE1 120.000 3.000 -2FH CZ CE1 CD1 120.000 3.000 -2FH HE1 CE1 CD1 120.000 3.000 -2FH CE1 CD1 HD1 120.000 3.000 -2FH CE1 CD1 CG 120.000 3.000 -2FH HD1 CD1 CG 120.000 3.000 -2FH CHA C1A NA 108.000 3.000 -2FH CHA C1A C2A 117.000 3.000 -2FH NA C1A C2A 108.000 3.000 -2FH C1A NA C4A 109.500 3.000 -2FH C1A NA FE 109.500 3.000 -2FH C4A NA FE 109.500 3.000 -2FH NA C4A C3A 108.000 3.000 -2FH NA C4A CHB 108.000 3.000 -2FH C3A C4A CHB 117.000 3.000 -2FH C4A C3A CMA 126.000 3.000 -2FH C4A C3A C2A 108.000 3.000 -2FH CMA C3A C2A 126.000 3.000 -2FH C3A CMA HMA3 109.470 3.000 -2FH C3A CMA HMA2 109.470 3.000 -2FH C3A CMA HMA1 109.470 3.000 -2FH HMA3 CMA HMA2 109.470 3.000 -2FH HMA3 CMA HMA1 109.470 3.000 -2FH HMA2 CMA HMA1 109.470 3.000 -2FH C3A C2A CAA 126.000 3.000 -2FH C3A C2A C1A 108.000 3.000 -2FH CAA C2A C1A 126.000 3.000 -2FH C2A CAA HAA1 109.470 3.000 -2FH C2A CAA HAA2 109.470 3.000 -2FH C2A CAA CBA 109.470 3.000 -2FH HAA1 CAA HAA2 107.900 3.000 -2FH HAA1 CAA CBA 109.470 3.000 -2FH HAA2 CAA CBA 109.470 3.000 -2FH CAA CBA HBA1 109.470 3.000 -2FH CAA CBA HBA2 109.470 3.000 -2FH CAA CBA CGA 109.470 3.000 -2FH HBA1 CBA HBA2 107.900 3.000 -2FH HBA1 CBA CGA 109.470 3.000 -2FH HBA2 CBA CGA 109.470 3.000 -2FH CBA CGA O1A 118.500 3.000 -2FH CBA CGA O2A 118.500 3.000 -2FH O1A CGA O2A 123.000 3.000 +2FH FE NA C1A 126.9080 5.0 +2FH FE NA C4A 126.9080 5.0 +2FH FE NB C1B 127.1020 5.0 +2FH FE NB C4B 127.1020 5.0 +2FH FE NC C1C 127.1020 5.0 +2FH FE NC C4C 127.1020 5.0 +2FH FE ND C1D 126.9080 5.0 +2FH FE ND C4D 126.9080 5.0 +2FH C1A CHA C4D 126.493 3.00 +2FH C1A CHA CG 116.754 3.00 +2FH C4D CHA CG 116.754 3.00 +2FH C4A CHB C1B 124.237 3.00 +2FH C4A CHB HHB 117.882 3.00 +2FH C1B CHB HHB 117.882 3.00 +2FH C4B CHC C1C 124.237 3.00 +2FH C4B CHC HHC 117.882 3.00 +2FH C1C CHC HHC 117.882 3.00 +2FH C4C CHD C1D 124.237 3.00 +2FH C4C CHD HHD 117.882 3.00 +2FH C1D CHD HHD 117.882 3.00 +2FH C1A NA C4A 106.184 1.50 +2FH CHA C1A NA 123.167 3.00 +2FH CHA C1A C2A 128.345 3.00 +2FH NA C1A C2A 108.488 1.50 +2FH C1A C2A C3A 107.553 3.00 +2FH C1A C2A CAA 124.908 3.00 +2FH C3A C2A CAA 127.540 1.50 +2FH C2A C3A C4A 108.832 3.00 +2FH C2A C3A CMA 124.644 3.00 +2FH C4A C3A CMA 126.524 1.50 +2FH CHB C4A NA 122.651 3.00 +2FH CHB C4A C3A 128.406 3.00 +2FH NA C4A C3A 108.943 1.50 +2FH C2A CAA CBA 113.932 3.00 +2FH C2A CAA HAA1 109.001 1.50 +2FH C2A CAA HAA2 109.001 1.50 +2FH CBA CAA HAA1 108.631 1.50 +2FH CBA CAA HAA2 108.631 1.50 +2FH HAA1 CAA HAA2 107.419 2.31 +2FH CAA CBA CGA 114.716 3.00 +2FH CAA CBA HBA1 108.790 1.50 +2FH CAA CBA HBA2 108.790 1.50 +2FH CGA CBA HBA1 108.586 1.50 +2FH CGA CBA HBA2 108.586 1.50 +2FH HBA1 CBA HBA2 107.505 1.50 +2FH CBA CGA O1A 117.968 3.00 +2FH CBA CGA O2A 117.968 3.00 +2FH O1A CGA O2A 124.063 1.82 +2FH C3A CMA HMA1 109.572 1.50 +2FH C3A CMA HMA2 109.572 1.50 +2FH C3A CMA HMA3 109.572 1.50 +2FH HMA1 CMA HMA2 109.322 1.87 +2FH HMA1 CMA HMA3 109.322 1.87 +2FH HMA2 CMA HMA3 109.322 1.87 +2FH C1B NB C4B 105.796 3.00 +2FH CHB C1B NB 122.477 3.00 +2FH CHB C1B C2B 128.232 3.00 +2FH NB C1B C2B 109.291 1.50 +2FH C1B C2B C3B 108.186 3.00 +2FH C1B C2B CMB 126.778 1.50 +2FH C3B C2B CMB 125.036 3.00 +2FH C2B C3B C4B 107.432 3.00 +2FH C2B C3B CAB 125.770 3.00 +2FH C4B C3B CAB 126.798 3.00 +2FH CHC C4B NB 121.757 3.00 +2FH CHC C4B C3B 128.949 3.00 +2FH NB C4B C3B 109.294 2.29 +2FH C2B CMB HMB1 109.572 1.50 +2FH C2B CMB HMB2 109.572 1.50 +2FH C2B CMB HMB3 109.572 1.50 +2FH HMB1 CMB HMB2 109.322 1.87 +2FH HMB1 CMB HMB3 109.322 1.87 +2FH HMB2 CMB HMB3 109.322 1.87 +2FH C3B CAB CBB 127.109 3.00 +2FH C3B CAB HAB 116.019 1.61 +2FH CBB CAB HAB 116.872 2.59 +2FH CAB CBB HBB1 119.970 1.50 +2FH CAB CBB HBB2 119.970 1.50 +2FH HBB1 CBB HBB2 120.061 1.50 +2FH C1C NC C4C 105.796 3.00 +2FH CHC C1C NC 122.477 3.00 +2FH CHC C1C C2C 128.232 3.00 +2FH NC C1C C2C 109.291 1.50 +2FH C1C C2C C3C 108.186 3.00 +2FH C1C C2C CMC 126.778 1.50 +2FH C3C C2C CMC 125.036 3.00 +2FH C2C C3C C4C 107.432 3.00 +2FH C2C C3C CAC 125.770 3.00 +2FH C4C C3C CAC 126.798 3.00 +2FH CHD C4C NC 121.757 3.00 +2FH CHD C4C C3C 128.949 3.00 +2FH NC C4C C3C 109.294 2.29 +2FH C2C CMC HMC1 109.572 1.50 +2FH C2C CMC HMC2 109.572 1.50 +2FH C2C CMC HMC3 109.572 1.50 +2FH HMC1 CMC HMC2 109.322 1.87 +2FH HMC1 CMC HMC3 109.322 1.87 +2FH HMC2 CMC HMC3 109.322 1.87 +2FH C3C CAC CBC 127.109 3.00 +2FH C3C CAC HAC 116.019 1.61 +2FH CBC CAC HAC 116.872 2.59 +2FH CAC CBC HBC1 119.970 1.50 +2FH CAC CBC HBC2 119.970 1.50 +2FH HBC1 CBC HBC2 120.061 1.50 +2FH C1D ND C4D 106.184 1.50 +2FH CHD C1D ND 122.651 3.00 +2FH CHD C1D C2D 128.406 3.00 +2FH ND C1D C2D 108.943 1.50 +2FH C1D C2D C3D 108.832 3.00 +2FH C1D C2D CMD 126.524 1.50 +2FH C3D C2D CMD 124.644 3.00 +2FH C2D C3D C4D 107.553 3.00 +2FH C2D C3D CAD 127.540 1.50 +2FH C4D C3D CAD 124.908 3.00 +2FH CHA C4D ND 123.167 3.00 +2FH CHA C4D C3D 128.345 3.00 +2FH ND C4D C3D 108.488 1.50 +2FH C2D CMD HMD1 109.572 1.50 +2FH C2D CMD HMD2 109.572 1.50 +2FH C2D CMD HMD3 109.572 1.50 +2FH HMD1 CMD HMD2 109.322 1.87 +2FH HMD1 CMD HMD3 109.322 1.87 +2FH HMD2 CMD HMD3 109.322 1.87 +2FH C3D CAD CBD 113.932 3.00 +2FH C3D CAD HAD1 109.001 1.50 +2FH C3D CAD HAD2 109.001 1.50 +2FH CBD CAD HAD1 108.631 1.50 +2FH CBD CAD HAD2 108.631 1.50 +2FH HAD1 CAD HAD2 107.419 2.31 +2FH CAD CBD CGD 114.716 3.00 +2FH CAD CBD HBD1 108.790 1.50 +2FH CAD CBD HBD2 108.790 1.50 +2FH CGD CBD HBD1 108.586 1.50 +2FH CGD CBD HBD2 108.586 1.50 +2FH HBD1 CBD HBD2 107.505 1.50 +2FH CBD CGD O1D 117.968 3.00 +2FH CBD CGD O2D 117.968 3.00 +2FH O1D CGD O2D 124.063 1.82 +2FH CHA CG CD1 120.750 1.50 +2FH CHA CG CD2 120.750 1.50 +2FH CD1 CG CD2 118.500 1.50 +2FH CG CD1 CE1 120.559 1.50 +2FH CG CD1 HD1 119.717 1.50 +2FH CE1 CD1 HD1 119.724 1.50 +2FH CG CD2 CE2 120.559 1.50 +2FH CG CD2 HD2 119.717 1.50 +2FH CE2 CD2 HD2 119.724 1.50 +2FH CD1 CE1 CZ 120.230 1.50 +2FH CD1 CE1 HE1 119.830 1.50 +2FH CZ CE1 HE1 119.940 1.50 +2FH CD2 CE2 CZ 120.230 1.50 +2FH CD2 CE2 HE2 119.830 1.50 +2FH CZ CE2 HE2 119.940 1.50 +2FH CE1 CZ CE2 119.922 1.50 +2FH CE1 CZ HZ 120.039 1.50 +2FH CE2 CZ HZ 120.039 1.50 +2FH NA FE NB 87.8 5.52 +2FH NA FE NC 157.26 7.8 +2FH NA FE ND 87.8 5.52 +2FH NB FE NC 87.8 5.52 +2FH NB FE ND 157.26 7.8 +2FH NC FE ND 87.8 5.52 loop_ _chem_comp_tor.comp_id @@ -483,167 +572,205 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2FH var_1 O2D CGD CBD CAD 0.048 20.000 3 -2FH var_2 CGD CBD CAD C3D 179.961 20.000 3 -2FH var_3 CBD CAD C3D C4D -89.909 20.000 2 -2FH CONST_1 CAD C3D C2D C1D 180.000 0.000 0 -2FH var_4 C3D C2D CMD HMD1 -90.009 20.000 1 -2FH CONST_2 C3D C2D C1D CHD 180.000 0.000 0 -2FH var_5 C2D C1D CHD C4C 177.424 20.000 1 -2FH var_6 C1D CHD C4C NC -11.043 20.000 1 -2FH CONST_3 CAD C3D C4D CHA 0.000 0.000 0 -2FH CONST_4 C3D C4D ND FE 0.000 0.000 0 -2FH CONST_5 C4D ND C1D C2D 34.197 0.000 0 -2FH var_7 C4D ND FE NB -102.698 20.000 1 -2FH var_8 ND FE NA C1A 7.187 20.000 1 -2FH var_9 ND FE NC C4C -7.331 20.000 1 -2FH CONST_6 FE NC C1C C2C 0.000 0.000 0 -2FH CONST_7 FE NC C4C C3C 0.000 0.000 0 -2FH CONST_8 NC C4C C3C C2C 0.000 0.000 0 -2FH var_10 C4C C3C CAC CBC 0.059 20.000 1 -2FH CONST_9 C3C CAC CBC HBC1 -179.953 0.000 0 -2FH CONST_10 C4C C3C C2C C1C 0.000 0.000 0 -2FH var_11 C3C C2C CMC HMC1 -90.073 20.000 1 -2FH CONST_11 C3C C2C C1C CHC 180.000 0.000 0 -2FH var_12 C2C C1C CHC C4B -176.022 20.000 1 -2FH var_13 C1C CHC C4B NB 5.349 20.000 1 -2FH var_14 ND FE NB C4B -100.925 20.000 1 -2FH CONST_12 FE NB C1B C2B 0.000 0.000 0 -2FH CONST_13 FE NB C4B C3B 0.000 0.000 0 -2FH CONST_14 NB C4B C3B C2B 0.000 0.000 0 -2FH var_15 C4B C3B CAB CBB 0.021 20.000 1 -2FH CONST_15 C3B CAB CBB HBB1 -179.987 0.000 0 -2FH CONST_16 C4B C3B C2B C1B 0.000 0.000 0 -2FH var_16 C3B C2B CMB HMB1 -90.039 20.000 1 -2FH CONST_17 C3B C2B C1B CHB 180.000 0.000 0 -2FH var_17 C2B C1B CHB C4A 179.901 20.000 1 -2FH var_18 C1B CHB C4A NA -12.090 20.000 1 -2FH var_19 C3D C4D CHA C1A -178.512 20.000 1 -2FH var_20 C4D CHA CG CD2 -78.442 20.000 1 -2FH CONST_18 CHA CG CD1 CE1 180.000 0.000 0 -2FH CONST_19 CHA CG CD2 CE2 180.000 0.000 0 -2FH CONST_20 CG CD2 CE2 CZ 0.000 0.000 0 -2FH CONST_21 CD2 CE2 CZ CE1 0.000 0.000 0 -2FH CONST_22 CE2 CZ CE1 CD1 0.000 0.000 0 -2FH CONST_23 CZ CE1 CD1 CG 0.000 0.000 0 -2FH var_21 C4D CHA C1A NA 12.344 20.000 1 -2FH CONST_24 CHA C1A C2A C3A 180.000 0.000 0 -2FH CONST_25 CHA C1A NA C4A 134.885 0.000 0 -2FH CONST_26 C1A NA C4A C3A 38.965 0.000 0 -2FH CONST_27 NA C4A C3A C2A 0.000 0.000 0 -2FH var_22 C4A C3A CMA HMA1 -89.974 20.000 1 -2FH CONST_28 C4A C3A C2A CAA 180.000 0.000 0 -2FH var_23 C3A C2A CAA CBA -95.740 20.000 2 -2FH var_24 C2A CAA CBA CGA -175.202 20.000 3 -2FH var_25 CAA CBA CGA O2A 179.996 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -2FH chir_01 NA FE C1A C4A positiv -2FH chir_02 NB FE C1B C4B negativ -2FH chir_03 NC FE C1C C4C positiv -2FH chir_04 ND FE C1D C4D negativ +2FH sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +2FH sp2_sp2_2 CD1 CG CHA C1A 180.000 5.0 2 +2FH sp2_sp2_3 NA C1A CHA C4D 0.000 5.0 2 +2FH sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +2FH const_0 CHB C1B NB C4B 180.000 0.0 1 +2FH const_1 CHC C4B NB C1B 180.000 0.0 1 +2FH const_2 CHB C1B C2B CMB 0.000 0.0 1 +2FH const_3 CMB C2B C3B CAB 0.000 0.0 1 +2FH sp2_sp3_2 C1B C2B CMB HMB1 150.000 20.0 6 +2FH const_4 CAB C3B C4B CHC 0.000 0.0 1 +2FH sp2_sp2_4 C2B C3B CAB CBB 180.000 5.0 2 +2FH sp2_sp2_5 NB C1B CHB C4A 0.000 5.0 2 +2FH sp2_sp2_6 NA C4A CHB C1B 0.000 5.0 2 +2FH sp2_sp2_7 C3B CAB CBB HBB1 180.000 5.0 2 +2FH const_5 CHC C1C NC C4C 180.000 0.0 1 +2FH const_6 CHD C4C NC C1C 180.000 0.0 1 +2FH const_7 CHC C1C C2C CMC 0.000 0.0 1 +2FH const_8 CMC C2C C3C CAC 0.000 0.0 1 +2FH sp2_sp3_3 C1C C2C CMC HMC1 150.000 20.0 6 +2FH const_9 CAC C3C C4C CHD 0.000 0.0 1 +2FH sp2_sp2_8 C2C C3C CAC CBC 180.000 5.0 2 +2FH sp2_sp2_9 C3C CAC CBC HBC1 180.000 5.0 2 +2FH sp2_sp2_10 NB C4B CHC C1C 0.000 5.0 2 +2FH sp2_sp2_11 NC C1C CHC C4B 0.000 5.0 2 +2FH const_10 CHD C1D ND C4D 180.000 0.0 1 +2FH const_11 CHA C4D ND C1D 180.000 0.0 1 +2FH const_12 CHD C1D C2D CMD 0.000 0.0 1 +2FH const_13 CMD C2D C3D CAD 0.000 0.0 1 +2FH sp2_sp3_4 C1D C2D CMD HMD1 150.000 20.0 6 +2FH const_14 CAD C3D C4D CHA 0.000 0.0 1 +2FH sp2_sp3_5 C2D C3D CAD CBD -90.000 20.0 6 +2FH sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 +2FH sp2_sp3_6 O1D CGD CBD CAD 120.000 20.0 6 +2FH sp2_sp2_12 NC C4C CHD C1D 0.000 5.0 2 +2FH sp2_sp2_13 ND C1D CHD C4C 0.000 5.0 2 +2FH const_15 CE1 CD1 CG CHA 180.000 0.0 1 +2FH const_16 CE2 CD2 CG CHA 180.000 0.0 1 +2FH const_17 CG CD1 CE1 CZ 0.000 0.0 1 +2FH const_18 CG CD2 CE2 CZ 0.000 0.0 1 +2FH const_19 CD1 CE1 CZ CE2 0.000 0.0 1 +2FH const_20 CD2 CE2 CZ CE1 0.000 0.0 1 +2FH const_21 CHA C1A NA C4A 180.000 0.0 1 +2FH const_22 CHB C4A NA C1A 180.000 0.0 1 +2FH const_23 CHA C1A C2A CAA 0.000 0.0 1 +2FH const_24 CAA C2A C3A CMA 0.000 0.0 1 +2FH sp2_sp3_7 C1A C2A CAA CBA -90.000 20.0 6 +2FH sp2_sp3_8 C2A C3A CMA HMA1 150.000 20.0 6 +2FH const_25 CMA C3A C4A CHB 0.000 0.0 1 +2FH sp3_sp3_2 C2A CAA CBA CGA 180.000 10.0 3 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2FH plan-1 CHA 0.020 -2FH plan-1 C1A 0.020 -2FH plan-1 C4D 0.020 -2FH plan-1 CG 0.020 -2FH plan-2 CHB 0.020 -2FH plan-2 C4A 0.020 -2FH plan-2 C1B 0.020 -2FH plan-2 HHB 0.020 -2FH plan-3 CHC 0.020 -2FH plan-3 C4B 0.020 -2FH plan-3 C1C 0.020 -2FH plan-3 HHC 0.020 -2FH plan-4 CHD 0.020 -2FH plan-4 C4C 0.020 -2FH plan-4 C1D 0.020 -2FH plan-4 HHD 0.020 -2FH plan-5 C1A 0.020 -2FH plan-5 CHA 0.020 -2FH plan-5 NA 0.020 -2FH plan-5 C2A 0.020 -2FH plan-5 C3A 0.020 -2FH plan-5 C4A 0.020 -2FH plan-5 CAA 0.020 -2FH plan-5 CMA 0.020 -2FH plan-5 CHB 0.020 -2FH plan-5 HHB 0.020 -2FH plan-6 CGA 0.020 -2FH plan-6 CBA 0.020 -2FH plan-6 O1A 0.020 -2FH plan-6 O2A 0.020 -2FH plan-7 C1B 0.020 -2FH plan-7 CHB 0.020 -2FH plan-7 NB 0.020 -2FH plan-7 C2B 0.020 -2FH plan-7 C3B 0.020 -2FH plan-7 C4B 0.020 -2FH plan-7 CMB 0.020 -2FH plan-7 CAB 0.020 -2FH plan-7 CHC 0.020 -2FH plan-7 HHB 0.020 -2FH plan-7 HAB 0.020 -2FH plan-7 HHC 0.020 -2FH plan-8 CAB 0.020 -2FH plan-8 C3B 0.020 -2FH plan-8 CBB 0.020 -2FH plan-8 HAB 0.020 -2FH plan-8 HBB1 0.020 -2FH plan-8 HBB2 0.020 -2FH plan-9 C1C 0.020 -2FH plan-9 CHC 0.020 -2FH plan-9 NC 0.020 -2FH plan-9 C2C 0.020 -2FH plan-9 C3C 0.020 -2FH plan-9 C4C 0.020 -2FH plan-9 CMC 0.020 -2FH plan-9 CAC 0.020 -2FH plan-9 CHD 0.020 -2FH plan-9 HHC 0.020 -2FH plan-9 HAC 0.020 -2FH plan-9 HHD 0.020 -2FH plan-10 CAC 0.020 -2FH plan-10 C3C 0.020 -2FH plan-10 CBC 0.020 -2FH plan-10 HAC 0.020 -2FH plan-10 HBC1 0.020 -2FH plan-10 HBC2 0.020 -2FH plan-11 C1D 0.020 -2FH plan-11 CHD 0.020 -2FH plan-11 ND 0.020 -2FH plan-11 C2D 0.020 -2FH plan-11 C3D 0.020 -2FH plan-11 C4D 0.020 -2FH plan-11 CMD 0.020 -2FH plan-11 CAD 0.020 -2FH plan-11 CHA 0.020 -2FH plan-11 HHD 0.020 -2FH plan-12 CGD 0.020 -2FH plan-12 CBD 0.020 -2FH plan-12 O1D 0.020 -2FH plan-12 O2D 0.020 -2FH plan-13 CG 0.020 -2FH plan-13 CHA 0.020 -2FH plan-13 CD1 0.020 -2FH plan-13 CD2 0.020 -2FH plan-13 CE1 0.020 -2FH plan-13 CE2 0.020 -2FH plan-13 CZ 0.020 -2FH plan-13 HD1 0.020 -2FH plan-13 HD2 0.020 -2FH plan-13 HE1 0.020 -2FH plan-13 HE2 0.020 -2FH plan-13 HZ 0.020 +2FH plan-16 FE 0.060 +2FH plan-16 NA 0.060 +2FH plan-16 C1A 0.060 +2FH plan-16 C4A 0.060 +2FH plan-17 FE 0.060 +2FH plan-17 NB 0.060 +2FH plan-17 C1B 0.060 +2FH plan-17 C4B 0.060 +2FH plan-18 FE 0.060 +2FH plan-18 NC 0.060 +2FH plan-18 C1C 0.060 +2FH plan-18 C4C 0.060 +2FH plan-19 FE 0.060 +2FH plan-19 ND 0.060 +2FH plan-19 C1D 0.060 +2FH plan-19 C4D 0.060 +2FH plan-1 C1B 0.020 +2FH plan-1 C2B 0.020 +2FH plan-1 C3B 0.020 +2FH plan-1 C4B 0.020 +2FH plan-1 CAB 0.020 +2FH plan-1 CHB 0.020 +2FH plan-1 CHC 0.020 +2FH plan-1 CMB 0.020 +2FH plan-1 NB 0.020 +2FH plan-2 C1C 0.020 +2FH plan-2 C2C 0.020 +2FH plan-2 C3C 0.020 +2FH plan-2 C4C 0.020 +2FH plan-2 CAC 0.020 +2FH plan-2 CHC 0.020 +2FH plan-2 CHD 0.020 +2FH plan-2 CMC 0.020 +2FH plan-2 NC 0.020 +2FH plan-3 C1D 0.020 +2FH plan-3 C2D 0.020 +2FH plan-3 C3D 0.020 +2FH plan-3 C4D 0.020 +2FH plan-3 CAD 0.020 +2FH plan-3 CHA 0.020 +2FH plan-3 CHD 0.020 +2FH plan-3 CMD 0.020 +2FH plan-3 ND 0.020 +2FH plan-4 CD1 0.020 +2FH plan-4 CD2 0.020 +2FH plan-4 CE1 0.020 +2FH plan-4 CE2 0.020 +2FH plan-4 CG 0.020 +2FH plan-4 CHA 0.020 +2FH plan-4 CZ 0.020 +2FH plan-4 HD1 0.020 +2FH plan-4 HD2 0.020 +2FH plan-4 HE1 0.020 +2FH plan-4 HE2 0.020 +2FH plan-4 HZ 0.020 +2FH plan-5 C1A 0.020 +2FH plan-5 C2A 0.020 +2FH plan-5 C3A 0.020 +2FH plan-5 C4A 0.020 +2FH plan-5 CAA 0.020 +2FH plan-5 CHA 0.020 +2FH plan-5 CHB 0.020 +2FH plan-5 CMA 0.020 +2FH plan-5 NA 0.020 +2FH plan-6 C1A 0.020 +2FH plan-6 C4D 0.020 +2FH plan-6 CG 0.020 +2FH plan-6 CHA 0.020 +2FH plan-7 C1B 0.020 +2FH plan-7 C4A 0.020 +2FH plan-7 CHB 0.020 +2FH plan-7 HHB 0.020 +2FH plan-8 C1C 0.020 +2FH plan-8 C4B 0.020 +2FH plan-8 CHC 0.020 +2FH plan-8 HHC 0.020 +2FH plan-9 C1D 0.020 +2FH plan-9 C4C 0.020 +2FH plan-9 CHD 0.020 +2FH plan-9 HHD 0.020 +2FH plan-10 CBA 0.020 +2FH plan-10 CGA 0.020 +2FH plan-10 O1A 0.020 +2FH plan-10 O2A 0.020 +2FH plan-11 C3B 0.020 +2FH plan-11 CAB 0.020 +2FH plan-11 CBB 0.020 +2FH plan-11 HAB 0.020 +2FH plan-12 CAB 0.020 +2FH plan-12 CBB 0.020 +2FH plan-12 HBB1 0.020 +2FH plan-12 HBB2 0.020 +2FH plan-13 C3C 0.020 +2FH plan-13 CAC 0.020 +2FH plan-13 CBC 0.020 +2FH plan-13 HAC 0.020 +2FH plan-14 CAC 0.020 +2FH plan-14 CBC 0.020 +2FH plan-14 HBC1 0.020 +2FH plan-14 HBC2 0.020 +2FH plan-15 CBD 0.020 +2FH plan-15 CGD 0.020 +2FH plan-15 O1D 0.020 +2FH plan-15 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2FH ring-1 NB YES +2FH ring-1 C1B YES +2FH ring-1 C2B YES +2FH ring-1 C3B YES +2FH ring-1 C4B YES +2FH ring-2 NC YES +2FH ring-2 C1C YES +2FH ring-2 C2C YES +2FH ring-2 C3C YES +2FH ring-2 C4C YES +2FH ring-3 ND YES +2FH ring-3 C1D YES +2FH ring-3 C2D YES +2FH ring-3 C3D YES +2FH ring-3 C4D YES +2FH ring-4 CG YES +2FH ring-4 CD1 YES +2FH ring-4 CD2 YES +2FH ring-4 CE1 YES +2FH ring-4 CE2 YES +2FH ring-4 CZ YES +2FH ring-5 NA YES +2FH ring-5 C1A YES +2FH ring-5 C2A YES +2FH ring-5 C3A YES +2FH ring-5 C4A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2FH acedrg 311 'dictionary generator' +2FH 'acedrg_database' 12 'data source' +2FH rdkit 2019.09.1 'Chemoinformatics tool' +2FH servalcat 0.4.93 'optimization tool' +2FH metalCoord 0.1.63 'metal coordination analysis' diff --git a/2/2FJ.cif b/2/2FJ.cif new file mode 100644 index 000000000..acbdcc76d --- /dev/null +++ b/2/2FJ.cif @@ -0,0 +1,1122 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +2FJ 2FJ . NON-POLYMER 122 78 . + +data_comp_2FJ +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +2FJ RU2 RU2 RU RU 0.00 35.769 16.261 32.665 +2FJ RU1 RU1 RU RU 0.00 40.921 26.475 27.215 +2FJ C1 C1 C CR16 0 38.470 25.148 25.924 +2FJ N1 N1 N NRD6 1 39.426 25.153 26.841 +2FJ C2 C2 C CR16 0 37.446 24.194 25.867 +2FJ N2 N2 N NRD6 1 41.374 25.175 28.719 +2FJ C3 C3 C CR16 0 37.418 23.200 26.809 +2FJ N3 N3 N NRD6 1 40.498 27.615 25.589 +2FJ C4 C4 C CR66 0 38.409 23.165 27.798 +2FJ N4 N4 N NRD6 1 42.127 25.515 25.879 +2FJ C5 C5 C CR66 0 39.403 24.173 27.774 +2FJ N5 N5 N NRD6 1 42.332 27.825 27.772 +2FJ C6 C6 C CR66 0 38.436 22.130 28.829 +2FJ N6 N6 N NRD6 1 39.767 27.585 28.489 +2FJ C7 C7 C CR16 0 42.335 25.185 29.631 +2FJ N7 N7 N NRD6 1 35.581 17.265 30.903 +2FJ C8 C8 C CR16 0 42.450 24.236 30.656 +2FJ N8 N8 N NRD6 0 37.493 21.195 28.836 +2FJ C9 C9 C CR16 0 41.524 23.230 30.730 +2FJ N9 N9 N NRD6 1 37.550 17.248 32.754 +2FJ C10 C10 C CR66 0 40.493 23.176 29.784 +2FJ N10 N10 N NRD6 0 39.513 21.198 30.756 +2FJ C11 C11 C CR66 0 40.459 24.181 28.785 +2FJ N11 N11 N NRD6 1 33.905 15.472 32.545 +2FJ C12 C12 C CR66 0 39.469 22.132 29.812 +2FJ N12 N12 N NRD6 1 34.755 17.765 33.644 +2FJ C13 C13 C CR16 0 39.627 28.632 25.479 +2FJ N13 N13 N NRD6 1 36.687 14.667 31.795 +2FJ C14 C14 C CR16 0 39.480 29.390 24.344 +2FJ N14 N14 N NRD6 1 36.109 15.189 34.353 +2FJ C15 C15 C CR16 0 40.258 29.092 23.257 +2FJ C16 C16 C CR16 0 41.160 28.052 23.331 +2FJ C17 C17 C CR6 0 41.263 27.312 24.514 +2FJ C18 C18 C CR16 0 42.949 24.472 26.092 +2FJ C19 C19 C CR16 0 43.880 24.038 25.182 +2FJ C20 C20 C CR16 0 43.975 24.694 23.984 +2FJ C21 C21 C CR16 0 43.142 25.763 23.727 +2FJ C22 C22 C CR6 0 42.214 26.163 24.696 +2FJ C23 C23 C CR16 0 43.623 27.885 27.407 +2FJ C24 C24 C CR16 0 44.463 28.918 27.741 +2FJ C25 C25 C CR16 0 43.963 29.946 28.496 +2FJ C26 C26 C CR16 0 42.644 29.916 28.895 +2FJ C27 C27 C CR6 0 41.835 28.837 28.521 +2FJ C28 C28 C CR16 0 38.471 27.421 28.809 +2FJ C29 C29 C CR16 0 37.739 28.339 29.521 +2FJ C30 C30 C CR16 0 38.361 29.485 29.938 +2FJ C31 C31 C CR16 0 39.691 29.686 29.634 +2FJ C32 C32 C CR6 0 40.387 28.712 28.908 +2FJ C33 C33 C CR16 0 34.620 17.262 29.992 +2FJ C34 C34 C CR16 0 34.513 18.209 28.965 +2FJ C35 C35 C CR16 0 35.457 19.197 28.880 +2FJ C36 C36 C CR66 0 36.498 19.233 29.816 +2FJ C37 C37 C CR66 0 36.521 18.235 30.819 +2FJ C38 C38 C CR66 0 37.532 20.265 29.783 +2FJ C39 C39 C CR16 0 38.514 17.235 33.662 +2FJ C40 C40 C CR16 0 39.548 18.179 33.718 +2FJ C41 C41 C CR16 0 39.582 19.177 32.781 +2FJ C42 C42 C CR66 0 38.587 19.227 31.796 +2FJ C43 C43 C CR66 0 37.584 18.228 31.820 +2FJ C44 C44 C CR66 0 38.566 20.265 30.765 +2FJ C45 C45 C CR16 0 33.526 14.326 31.956 +2FJ C46 C46 C CR16 0 32.216 13.937 31.818 +2FJ C47 C47 C CR16 0 31.237 14.756 32.313 +2FJ C48 C48 C CR16 0 31.588 15.939 32.929 +2FJ C49 C49 C CR6 0 32.940 16.282 33.044 +2FJ C50 C50 C CR16 0 35.237 18.881 34.222 +2FJ C51 C51 C CR16 0 34.454 19.810 34.860 +2FJ C52 C52 C CR16 0 33.104 19.593 34.918 +2FJ C53 C53 C CR16 0 32.573 18.459 34.340 +2FJ C54 C54 C CR6 0 33.421 17.549 33.695 +2FJ C55 C55 C CR16 0 36.943 14.452 30.493 +2FJ C56 C56 C CR16 0 37.432 13.269 29.998 +2FJ C57 C57 C CR16 0 37.681 12.248 30.876 +2FJ C58 C58 C CR16 0 37.434 12.434 32.220 +2FJ C59 C59 C CR6 0 36.938 13.664 32.668 +2FJ C60 C60 C CR16 0 35.821 15.511 35.625 +2FJ C61 C61 C CR16 0 36.027 14.669 36.689 +2FJ C62 C62 C CR16 0 36.558 13.430 36.447 +2FJ C63 C63 C CR16 0 36.868 13.065 35.154 +2FJ C64 C64 C CR6 0 36.633 13.965 34.108 +2FJ H1 H1 H H 0 38.480 25.827 25.273 +2FJ H2 H2 H H 0 36.791 24.237 25.193 +2FJ H3 H3 H H 0 36.737 22.549 26.786 +2FJ H4 H4 H H 0 42.977 25.872 29.588 +2FJ H5 H5 H H 0 43.152 24.291 31.280 +2FJ H6 H6 H H 0 41.585 22.583 31.413 +2FJ H7 H7 H H 0 39.092 28.840 26.226 +2FJ H8 H8 H H 0 38.858 30.098 24.315 +2FJ H9 H9 H H 0 40.178 29.594 22.462 +2FJ H10 H10 H H 0 41.693 27.844 22.585 +2FJ H11 H11 H H 0 42.888 24.018 26.914 +2FJ H12 H12 H H 0 44.439 23.304 25.378 +2FJ H13 H13 H H 0 44.604 24.418 23.338 +2FJ H14 H14 H H 0 43.208 26.217 22.906 +2FJ H15 H15 H H 0 43.970 27.181 26.887 +2FJ H16 H16 H H 0 45.363 28.919 27.458 +2FJ H17 H17 H H 0 44.516 30.669 28.743 +2FJ H18 H18 H H 0 42.299 30.620 29.414 +2FJ H19 H19 H H 0 38.039 26.636 28.524 +2FJ H20 H20 H H 0 36.830 28.182 29.718 +2FJ H21 H21 H H 0 37.884 30.134 30.430 +2FJ H22 H22 H H 0 40.119 30.472 29.920 +2FJ H23 H23 H H 0 33.966 16.587 30.043 +2FJ H24 H24 H H 0 33.805 18.164 28.346 +2FJ H25 H25 H H 0 35.402 19.843 28.196 +2FJ H26 H26 H H 0 38.498 16.554 34.312 +2FJ H27 H27 H H 0 40.206 18.126 34.388 +2FJ H28 H28 H H 0 40.271 19.819 32.802 +2FJ H29 H29 H H 0 34.196 13.760 31.613 +2FJ H30 H30 H H 0 31.998 13.124 31.393 +2FJ H31 H31 H H 0 30.329 14.515 32.234 +2FJ H32 H32 H H 0 30.917 16.502 33.270 +2FJ H33 H33 H H 0 36.164 19.034 34.186 +2FJ H34 H34 H H 0 34.838 20.578 35.249 +2FJ H35 H35 H H 0 32.540 20.213 35.350 +2FJ H36 H36 H H 0 31.646 18.308 34.378 +2FJ H37 H37 H H 0 36.773 15.151 29.886 +2FJ H38 H38 H H 0 37.593 13.164 29.075 +2FJ H39 H39 H H 0 38.018 11.424 30.566 +2FJ H40 H40 H H 0 37.604 11.734 32.825 +2FJ H41 H41 H H 0 35.455 16.360 35.796 +2FJ H42 H42 H H 0 35.808 14.938 37.566 +2FJ H43 H43 H H 0 36.711 12.830 37.158 +2FJ H44 H44 H H 0 37.233 12.215 34.985 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2FJ C1 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +2FJ N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +2FJ C2 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +2FJ N2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +2FJ C3 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +2FJ N3 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +2FJ C4 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +2FJ N4 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +2FJ C5 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +2FJ N5 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +2FJ C6 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +2FJ N6 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +2FJ C7 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +2FJ N7 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +2FJ C8 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +2FJ N8 N[6a](C[6a,6a]C[6a,6a]2)2{1|N<2>,6|C<3>} +2FJ C9 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +2FJ N9 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +2FJ C10 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +2FJ N10 N[6a](C[6a,6a]C[6a,6a]2)2{1|N<2>,6|C<3>} +2FJ C11 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +2FJ N11 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +2FJ C12 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +2FJ N12 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +2FJ C13 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +2FJ N13 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +2FJ C14 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +2FJ N14 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +2FJ C15 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +2FJ C16 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +2FJ C17 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +2FJ C18 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +2FJ C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +2FJ C20 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +2FJ C21 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +2FJ C22 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +2FJ C23 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +2FJ C24 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +2FJ C25 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +2FJ C26 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +2FJ C27 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +2FJ C28 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +2FJ C29 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +2FJ C30 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +2FJ C31 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +2FJ C32 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +2FJ C33 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +2FJ C34 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +2FJ C35 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +2FJ C36 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +2FJ C37 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +2FJ C38 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +2FJ C39 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +2FJ C40 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +2FJ C41 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +2FJ C42 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +2FJ C43 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +2FJ C44 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +2FJ C45 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +2FJ C46 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +2FJ C47 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +2FJ C48 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +2FJ C49 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +2FJ C50 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +2FJ C51 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +2FJ C52 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +2FJ C53 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +2FJ C54 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +2FJ C55 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +2FJ C56 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +2FJ C57 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +2FJ C58 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +2FJ C59 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +2FJ C60 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +2FJ C61 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +2FJ C62 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +2FJ C63 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +2FJ C64 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +2FJ H1 H(C[6a]C[6a]N[6a]) +2FJ H2 H(C[6a]C[6a]2) +2FJ H3 H(C[6a]C[6a,6a]C[6a]) +2FJ H4 H(C[6a]C[6a]N[6a]) +2FJ H5 H(C[6a]C[6a]2) +2FJ H6 H(C[6a]C[6a,6a]C[6a]) +2FJ H7 H(C[6a]C[6a]N[6a]) +2FJ H8 H(C[6a]C[6a]2) +2FJ H9 H(C[6a]C[6a]2) +2FJ H10 H(C[6a]C[6a]2) +2FJ H11 H(C[6a]C[6a]N[6a]) +2FJ H12 H(C[6a]C[6a]2) +2FJ H13 H(C[6a]C[6a]2) +2FJ H14 H(C[6a]C[6a]2) +2FJ H15 H(C[6a]C[6a]N[6a]) +2FJ H16 H(C[6a]C[6a]2) +2FJ H17 H(C[6a]C[6a]2) +2FJ H18 H(C[6a]C[6a]2) +2FJ H19 H(C[6a]C[6a]N[6a]) +2FJ H20 H(C[6a]C[6a]2) +2FJ H21 H(C[6a]C[6a]2) +2FJ H22 H(C[6a]C[6a]2) +2FJ H23 H(C[6a]C[6a]N[6a]) +2FJ H24 H(C[6a]C[6a]2) +2FJ H25 H(C[6a]C[6a,6a]C[6a]) +2FJ H26 H(C[6a]C[6a]N[6a]) +2FJ H27 H(C[6a]C[6a]2) +2FJ H28 H(C[6a]C[6a,6a]C[6a]) +2FJ H29 H(C[6a]C[6a]N[6a]) +2FJ H30 H(C[6a]C[6a]2) +2FJ H31 H(C[6a]C[6a]2) +2FJ H32 H(C[6a]C[6a]2) +2FJ H33 H(C[6a]C[6a]N[6a]) +2FJ H34 H(C[6a]C[6a]2) +2FJ H35 H(C[6a]C[6a]2) +2FJ H36 H(C[6a]C[6a]2) +2FJ H37 H(C[6a]C[6a]N[6a]) +2FJ H38 H(C[6a]C[6a]2) +2FJ H39 H(C[6a]C[6a]2) +2FJ H40 H(C[6a]C[6a]2) +2FJ H41 H(C[6a]C[6a]N[6a]) +2FJ H42 H(C[6a]C[6a]2) +2FJ H43 H(C[6a]C[6a]2) +2FJ H44 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +2FJ N7 RU2 SINGLE n 2.07 0.06 2.07 0.06 +2FJ N1 RU1 SINGLE n 2.07 0.06 2.07 0.06 +2FJ RU1 N5 SINGLE n 2.07 0.06 2.07 0.06 +2FJ RU1 N4 SINGLE n 2.07 0.06 2.07 0.06 +2FJ RU2 N12 SINGLE n 2.07 0.06 2.07 0.06 +2FJ RU2 N13 SINGLE n 2.07 0.06 2.07 0.06 +2FJ RU2 N9 SINGLE n 2.07 0.06 2.07 0.06 +2FJ RU2 N11 SINGLE n 2.07 0.06 2.07 0.06 +2FJ RU2 N14 SINGLE n 2.07 0.06 2.07 0.06 +2FJ RU1 N3 SINGLE n 2.07 0.06 2.07 0.06 +2FJ RU1 N2 SINGLE n 2.07 0.06 2.07 0.06 +2FJ RU1 N6 SINGLE n 2.07 0.06 2.07 0.06 +2FJ C15 C16 DOUBLE y 1.379 0.0146 1.379 0.0146 +2FJ C14 C15 SINGLE y 1.373 0.0140 1.373 0.0140 +2FJ C16 C17 SINGLE y 1.384 0.0155 1.384 0.0155 +2FJ C20 C21 DOUBLE y 1.379 0.0146 1.379 0.0146 +2FJ C21 C22 SINGLE y 1.384 0.0155 1.384 0.0155 +2FJ C13 C14 DOUBLE y 1.376 0.0147 1.376 0.0147 +2FJ C19 C20 SINGLE y 1.373 0.0140 1.373 0.0140 +2FJ C17 C22 SINGLE n 1.483 0.0121 1.483 0.0121 +2FJ N3 C17 DOUBLE y 1.344 0.0153 1.344 0.0153 +2FJ N4 C22 DOUBLE y 1.344 0.0153 1.344 0.0153 +2FJ N3 C13 SINGLE y 1.341 0.0174 1.341 0.0174 +2FJ C18 C19 DOUBLE y 1.376 0.0147 1.376 0.0147 +2FJ N4 C18 SINGLE y 1.341 0.0174 1.341 0.0174 +2FJ C1 C2 DOUBLE y 1.402 0.0103 1.402 0.0103 +2FJ C1 N1 SINGLE y 1.325 0.0104 1.325 0.0104 +2FJ C2 C3 SINGLE y 1.369 0.0100 1.369 0.0100 +2FJ N1 C5 DOUBLE y 1.352 0.0100 1.352 0.0100 +2FJ C3 C4 DOUBLE y 1.398 0.0100 1.398 0.0100 +2FJ N5 C23 DOUBLE y 1.341 0.0174 1.341 0.0174 +2FJ C23 C24 SINGLE y 1.376 0.0147 1.376 0.0147 +2FJ C4 C5 SINGLE y 1.416 0.0200 1.416 0.0200 +2FJ C5 C11 SINGLE y 1.452 0.0200 1.452 0.0200 +2FJ N5 C27 SINGLE y 1.344 0.0153 1.344 0.0153 +2FJ C4 C6 SINGLE y 1.460 0.0100 1.460 0.0100 +2FJ C24 C25 DOUBLE y 1.373 0.0140 1.373 0.0140 +2FJ N6 C28 DOUBLE y 1.341 0.0174 1.341 0.0174 +2FJ N6 C32 SINGLE y 1.344 0.0153 1.344 0.0153 +2FJ C27 C32 SINGLE n 1.483 0.0121 1.483 0.0121 +2FJ C26 C27 DOUBLE y 1.384 0.0155 1.384 0.0155 +2FJ C25 C26 SINGLE y 1.379 0.0146 1.379 0.0146 +2FJ C28 C29 SINGLE y 1.376 0.0147 1.376 0.0147 +2FJ C6 N8 DOUBLE y 1.328 0.0105 1.328 0.0105 +2FJ N8 C38 SINGLE y 1.328 0.0105 1.328 0.0105 +2FJ N2 C11 DOUBLE y 1.352 0.0100 1.352 0.0100 +2FJ C10 C11 SINGLE y 1.416 0.0200 1.416 0.0200 +2FJ C6 C12 SINGLE y 1.425 0.0100 1.425 0.0100 +2FJ C31 C32 DOUBLE y 1.384 0.0155 1.384 0.0155 +2FJ N2 C7 SINGLE y 1.325 0.0104 1.325 0.0104 +2FJ C34 C35 DOUBLE y 1.369 0.0100 1.369 0.0100 +2FJ C35 C36 SINGLE y 1.398 0.0100 1.398 0.0100 +2FJ C33 C34 SINGLE y 1.402 0.0103 1.402 0.0103 +2FJ C29 C30 DOUBLE y 1.373 0.0140 1.373 0.0140 +2FJ C36 C38 DOUBLE y 1.460 0.0100 1.460 0.0100 +2FJ C38 C44 SINGLE y 1.425 0.0100 1.425 0.0100 +2FJ C30 C31 SINGLE y 1.379 0.0146 1.379 0.0146 +2FJ C10 C12 SINGLE y 1.460 0.0100 1.460 0.0100 +2FJ C9 C10 DOUBLE y 1.398 0.0100 1.398 0.0100 +2FJ N10 C12 DOUBLE y 1.328 0.0105 1.328 0.0105 +2FJ C36 C37 SINGLE y 1.416 0.0200 1.416 0.0200 +2FJ C7 C8 DOUBLE y 1.402 0.0103 1.402 0.0103 +2FJ C55 C56 SINGLE y 1.376 0.0147 1.376 0.0147 +2FJ C56 C57 DOUBLE y 1.373 0.0140 1.373 0.0140 +2FJ N7 C33 DOUBLE y 1.325 0.0104 1.325 0.0104 +2FJ N13 C55 DOUBLE y 1.341 0.0174 1.341 0.0174 +2FJ N10 C44 SINGLE y 1.328 0.0105 1.328 0.0105 +2FJ C42 C44 DOUBLE y 1.460 0.0100 1.460 0.0100 +2FJ C8 C9 SINGLE y 1.369 0.0100 1.369 0.0100 +2FJ C57 C58 SINGLE y 1.379 0.0146 1.379 0.0146 +2FJ N7 C37 SINGLE y 1.352 0.0100 1.352 0.0100 +2FJ C37 C43 DOUBLE y 1.452 0.0200 1.452 0.0200 +2FJ C42 C43 SINGLE y 1.416 0.0200 1.416 0.0200 +2FJ C41 C42 SINGLE y 1.398 0.0100 1.398 0.0100 +2FJ N9 C43 SINGLE y 1.352 0.0100 1.352 0.0100 +2FJ N13 C59 SINGLE y 1.344 0.0153 1.344 0.0153 +2FJ C58 C59 DOUBLE y 1.384 0.0155 1.384 0.0155 +2FJ C45 C46 SINGLE y 1.376 0.0147 1.376 0.0147 +2FJ N11 C45 DOUBLE y 1.341 0.0174 1.341 0.0174 +2FJ C46 C47 DOUBLE y 1.373 0.0140 1.373 0.0140 +2FJ C40 C41 DOUBLE y 1.369 0.0100 1.369 0.0100 +2FJ C59 C64 SINGLE n 1.483 0.0121 1.483 0.0121 +2FJ N11 C49 SINGLE y 1.344 0.0153 1.344 0.0153 +2FJ N9 C39 DOUBLE y 1.325 0.0104 1.325 0.0104 +2FJ C47 C48 SINGLE y 1.379 0.0146 1.379 0.0146 +2FJ C48 C49 DOUBLE y 1.384 0.0155 1.384 0.0155 +2FJ C49 C54 SINGLE n 1.483 0.0121 1.483 0.0121 +2FJ C39 C40 SINGLE y 1.402 0.0103 1.402 0.0103 +2FJ N12 C54 DOUBLE y 1.344 0.0153 1.344 0.0153 +2FJ C53 C54 SINGLE y 1.384 0.0155 1.384 0.0155 +2FJ N12 C50 SINGLE y 1.341 0.0174 1.341 0.0174 +2FJ N14 C64 DOUBLE y 1.344 0.0153 1.344 0.0153 +2FJ C63 C64 SINGLE y 1.384 0.0155 1.384 0.0155 +2FJ C52 C53 DOUBLE y 1.379 0.0146 1.379 0.0146 +2FJ N14 C60 SINGLE y 1.341 0.0174 1.341 0.0174 +2FJ C50 C51 DOUBLE y 1.376 0.0147 1.376 0.0147 +2FJ C51 C52 SINGLE y 1.373 0.0140 1.373 0.0140 +2FJ C62 C63 DOUBLE y 1.379 0.0146 1.379 0.0146 +2FJ C60 C61 DOUBLE y 1.376 0.0147 1.376 0.0147 +2FJ C61 C62 SINGLE y 1.373 0.0140 1.373 0.0140 +2FJ C1 H1 SINGLE n 1.085 0.0150 0.942 0.0200 +2FJ C2 H2 SINGLE n 1.085 0.0150 0.941 0.0183 +2FJ C3 H3 SINGLE n 1.085 0.0150 0.943 0.0165 +2FJ C7 H4 SINGLE n 1.085 0.0150 0.942 0.0200 +2FJ C8 H5 SINGLE n 1.085 0.0150 0.941 0.0183 +2FJ C9 H6 SINGLE n 1.085 0.0150 0.943 0.0165 +2FJ C13 H7 SINGLE n 1.085 0.0150 0.944 0.0200 +2FJ C14 H8 SINGLE n 1.085 0.0150 0.943 0.0187 +2FJ C15 H9 SINGLE n 1.085 0.0150 0.943 0.0195 +2FJ C16 H10 SINGLE n 1.085 0.0150 0.944 0.0200 +2FJ C18 H11 SINGLE n 1.085 0.0150 0.944 0.0200 +2FJ C19 H12 SINGLE n 1.085 0.0150 0.943 0.0187 +2FJ C20 H13 SINGLE n 1.085 0.0150 0.943 0.0195 +2FJ C21 H14 SINGLE n 1.085 0.0150 0.944 0.0200 +2FJ C23 H15 SINGLE n 1.085 0.0150 0.944 0.0200 +2FJ C24 H16 SINGLE n 1.085 0.0150 0.943 0.0187 +2FJ C25 H17 SINGLE n 1.085 0.0150 0.943 0.0195 +2FJ C26 H18 SINGLE n 1.085 0.0150 0.944 0.0200 +2FJ C28 H19 SINGLE n 1.085 0.0150 0.944 0.0200 +2FJ C29 H20 SINGLE n 1.085 0.0150 0.943 0.0187 +2FJ C30 H21 SINGLE n 1.085 0.0150 0.943 0.0195 +2FJ C31 H22 SINGLE n 1.085 0.0150 0.944 0.0200 +2FJ C33 H23 SINGLE n 1.085 0.0150 0.942 0.0200 +2FJ C34 H24 SINGLE n 1.085 0.0150 0.941 0.0183 +2FJ C35 H25 SINGLE n 1.085 0.0150 0.943 0.0165 +2FJ C39 H26 SINGLE n 1.085 0.0150 0.942 0.0200 +2FJ C40 H27 SINGLE n 1.085 0.0150 0.941 0.0183 +2FJ C41 H28 SINGLE n 1.085 0.0150 0.943 0.0165 +2FJ C45 H29 SINGLE n 1.085 0.0150 0.944 0.0200 +2FJ C46 H30 SINGLE n 1.085 0.0150 0.943 0.0187 +2FJ C47 H31 SINGLE n 1.085 0.0150 0.943 0.0195 +2FJ C48 H32 SINGLE n 1.085 0.0150 0.944 0.0200 +2FJ C50 H33 SINGLE n 1.085 0.0150 0.944 0.0200 +2FJ C51 H34 SINGLE n 1.085 0.0150 0.943 0.0187 +2FJ C52 H35 SINGLE n 1.085 0.0150 0.943 0.0195 +2FJ C53 H36 SINGLE n 1.085 0.0150 0.944 0.0200 +2FJ C55 H37 SINGLE n 1.085 0.0150 0.944 0.0200 +2FJ C56 H38 SINGLE n 1.085 0.0150 0.943 0.0187 +2FJ C57 H39 SINGLE n 1.085 0.0150 0.943 0.0195 +2FJ C58 H40 SINGLE n 1.085 0.0150 0.944 0.0200 +2FJ C60 H41 SINGLE n 1.085 0.0150 0.944 0.0200 +2FJ C61 H42 SINGLE n 1.085 0.0150 0.943 0.0187 +2FJ C62 H43 SINGLE n 1.085 0.0150 0.943 0.0195 +2FJ C63 H44 SINGLE n 1.085 0.0150 0.944 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +2FJ RU2 N7 C33 121.4075 5.0 +2FJ RU2 N7 C37 121.4075 5.0 +2FJ RU2 N12 C54 121.2895 5.0 +2FJ RU2 N12 C50 121.2895 5.0 +2FJ RU2 N13 C55 121.2895 5.0 +2FJ RU2 N13 C59 121.2895 5.0 +2FJ RU2 N9 C43 121.4075 5.0 +2FJ RU2 N9 C39 121.4075 5.0 +2FJ RU2 N11 C45 121.2895 5.0 +2FJ RU2 N11 C49 121.2895 5.0 +2FJ RU2 N14 C64 121.2895 5.0 +2FJ RU2 N14 C60 121.2895 5.0 +2FJ RU1 N1 C1 121.4075 5.0 +2FJ RU1 N1 C5 121.4075 5.0 +2FJ RU1 N5 C23 121.2895 5.0 +2FJ RU1 N5 C27 121.2895 5.0 +2FJ RU1 N4 C22 121.2895 5.0 +2FJ RU1 N4 C18 121.2895 5.0 +2FJ RU1 N3 C17 121.2895 5.0 +2FJ RU1 N3 C13 121.2895 5.0 +2FJ RU1 N2 C11 121.4075 5.0 +2FJ RU1 N2 C7 121.4075 5.0 +2FJ RU1 N6 C28 121.2895 5.0 +2FJ RU1 N6 C32 121.2895 5.0 +2FJ C2 C1 N1 124.071 1.50 +2FJ C2 C1 H1 118.169 1.50 +2FJ N1 C1 H1 117.760 1.50 +2FJ C1 N1 C5 117.185 1.50 +2FJ C1 C2 C3 118.678 1.50 +2FJ C1 C2 H2 120.472 1.50 +2FJ C3 C2 H2 120.851 1.50 +2FJ C11 N2 C7 117.185 1.50 +2FJ C2 C3 C4 119.240 1.50 +2FJ C2 C3 H3 120.391 1.50 +2FJ C4 C3 H3 120.369 1.50 +2FJ C17 N3 C13 117.421 1.50 +2FJ C3 C4 C5 118.239 1.50 +2FJ C3 C4 C6 121.337 1.50 +2FJ C5 C4 C6 120.424 1.50 +2FJ C22 N4 C18 117.421 1.50 +2FJ N1 C5 C4 122.586 1.50 +2FJ N1 C5 C11 117.460 1.50 +2FJ C4 C5 C11 119.954 1.50 +2FJ C23 N5 C27 117.421 1.50 +2FJ C4 C6 N8 119.233 1.50 +2FJ C4 C6 C12 119.623 1.50 +2FJ N8 C6 C12 121.144 1.50 +2FJ C28 N6 C32 117.421 1.50 +2FJ N2 C7 C8 124.071 1.50 +2FJ N2 C7 H4 117.760 1.50 +2FJ C8 C7 H4 118.169 1.50 +2FJ C33 N7 C37 117.185 1.50 +2FJ C7 C8 C9 118.678 1.50 +2FJ C7 C8 H5 120.472 1.50 +2FJ C9 C8 H5 120.851 1.50 +2FJ C6 N8 C38 117.711 1.50 +2FJ C10 C9 C8 119.240 1.50 +2FJ C10 C9 H6 120.369 1.50 +2FJ C8 C9 H6 120.391 1.50 +2FJ C43 N9 C39 117.185 1.50 +2FJ C11 C10 C12 120.424 1.50 +2FJ C11 C10 C9 118.239 1.50 +2FJ C12 C10 C9 121.337 1.50 +2FJ C12 N10 C44 117.711 1.50 +2FJ C5 C11 N2 117.460 1.50 +2FJ C5 C11 C10 119.954 1.50 +2FJ N2 C11 C10 122.586 1.50 +2FJ C45 N11 C49 117.421 1.50 +2FJ C6 C12 C10 119.623 1.50 +2FJ C6 C12 N10 121.144 1.50 +2FJ C10 C12 N10 119.233 1.50 +2FJ C54 N12 C50 117.421 1.50 +2FJ C14 C13 N3 123.665 1.50 +2FJ C14 C13 H7 118.470 1.50 +2FJ N3 C13 H7 117.868 1.86 +2FJ C55 N13 C59 117.421 1.50 +2FJ C15 C14 C13 118.494 1.50 +2FJ C15 C14 H8 120.818 1.50 +2FJ C13 C14 H8 120.683 1.50 +2FJ C64 N14 C60 117.421 1.50 +2FJ C16 C15 C14 119.277 1.50 +2FJ C16 C15 H9 120.268 1.50 +2FJ C14 C15 H9 120.455 1.50 +2FJ C15 C16 C17 119.060 1.50 +2FJ C15 C16 H10 120.573 1.50 +2FJ C17 C16 H10 120.367 1.50 +2FJ C16 C17 C22 121.334 1.50 +2FJ C16 C17 N3 122.085 1.50 +2FJ C22 C17 N3 116.581 1.50 +2FJ C19 C18 N4 123.665 1.50 +2FJ C19 C18 H11 118.470 1.50 +2FJ N4 C18 H11 117.868 1.86 +2FJ C20 C19 C18 118.494 1.50 +2FJ C20 C19 H12 120.818 1.50 +2FJ C18 C19 H12 120.683 1.50 +2FJ C21 C20 C19 119.277 1.50 +2FJ C21 C20 H13 120.268 1.50 +2FJ C19 C20 H13 120.455 1.50 +2FJ C20 C21 C22 119.060 1.50 +2FJ C20 C21 H14 120.573 1.50 +2FJ C22 C21 H14 120.367 1.50 +2FJ C21 C22 C17 121.334 1.50 +2FJ C21 C22 N4 122.085 1.50 +2FJ C17 C22 N4 116.581 1.50 +2FJ N5 C23 C24 123.665 1.50 +2FJ N5 C23 H15 117.868 1.86 +2FJ C24 C23 H15 118.470 1.50 +2FJ C23 C24 C25 118.494 1.50 +2FJ C23 C24 H16 120.683 1.50 +2FJ C25 C24 H16 120.818 1.50 +2FJ C24 C25 C26 119.277 1.50 +2FJ C24 C25 H17 120.455 1.50 +2FJ C26 C25 H17 120.268 1.50 +2FJ C27 C26 C25 119.060 1.50 +2FJ C27 C26 H18 120.367 1.50 +2FJ C25 C26 H18 120.573 1.50 +2FJ N5 C27 C32 116.581 1.50 +2FJ N5 C27 C26 122.085 1.50 +2FJ C32 C27 C26 121.334 1.50 +2FJ N6 C28 C29 123.665 1.50 +2FJ N6 C28 H19 117.868 1.86 +2FJ C29 C28 H19 118.470 1.50 +2FJ C28 C29 C30 118.494 1.50 +2FJ C28 C29 H20 120.683 1.50 +2FJ C30 C29 H20 120.818 1.50 +2FJ C29 C30 C31 119.277 1.50 +2FJ C29 C30 H21 120.455 1.50 +2FJ C31 C30 H21 120.268 1.50 +2FJ C32 C31 C30 119.060 1.50 +2FJ C32 C31 H22 120.367 1.50 +2FJ C30 C31 H22 120.573 1.50 +2FJ N6 C32 C27 116.581 1.50 +2FJ N6 C32 C31 122.085 1.50 +2FJ C27 C32 C31 121.334 1.50 +2FJ C34 C33 N7 124.071 1.50 +2FJ C34 C33 H23 118.169 1.50 +2FJ N7 C33 H23 117.760 1.50 +2FJ C35 C34 C33 118.678 1.50 +2FJ C35 C34 H24 120.851 1.50 +2FJ C33 C34 H24 120.472 1.50 +2FJ C34 C35 C36 119.240 1.50 +2FJ C34 C35 H25 120.391 1.50 +2FJ C36 C35 H25 120.369 1.50 +2FJ C35 C36 C38 121.337 1.50 +2FJ C35 C36 C37 118.239 1.50 +2FJ C38 C36 C37 120.424 1.50 +2FJ C36 C37 N7 122.586 1.50 +2FJ C36 C37 C43 119.954 1.50 +2FJ N7 C37 C43 117.460 1.50 +2FJ N8 C38 C36 119.233 1.50 +2FJ N8 C38 C44 121.144 1.50 +2FJ C36 C38 C44 119.623 1.50 +2FJ N9 C39 C40 124.071 1.50 +2FJ N9 C39 H26 117.760 1.50 +2FJ C40 C39 H26 118.169 1.50 +2FJ C41 C40 C39 118.678 1.50 +2FJ C41 C40 H27 120.851 1.50 +2FJ C39 C40 H27 120.472 1.50 +2FJ C42 C41 C40 119.240 1.50 +2FJ C42 C41 H28 120.369 1.50 +2FJ C40 C41 H28 120.391 1.50 +2FJ C44 C42 C43 120.424 1.50 +2FJ C44 C42 C41 121.337 1.50 +2FJ C43 C42 C41 118.239 1.50 +2FJ C37 C43 C42 119.954 1.50 +2FJ C37 C43 N9 117.460 1.50 +2FJ C42 C43 N9 122.586 1.50 +2FJ C38 C44 N10 121.144 1.50 +2FJ C38 C44 C42 119.623 1.50 +2FJ N10 C44 C42 119.233 1.50 +2FJ C46 C45 N11 123.665 1.50 +2FJ C46 C45 H29 118.470 1.50 +2FJ N11 C45 H29 117.868 1.86 +2FJ C45 C46 C47 118.494 1.50 +2FJ C45 C46 H30 120.683 1.50 +2FJ C47 C46 H30 120.818 1.50 +2FJ C46 C47 C48 119.277 1.50 +2FJ C46 C47 H31 120.455 1.50 +2FJ C48 C47 H31 120.268 1.50 +2FJ C47 C48 C49 119.060 1.50 +2FJ C47 C48 H32 120.573 1.50 +2FJ C49 C48 H32 120.367 1.50 +2FJ N11 C49 C48 122.085 1.50 +2FJ N11 C49 C54 116.581 1.50 +2FJ C48 C49 C54 121.334 1.50 +2FJ N12 C50 C51 123.665 1.50 +2FJ N12 C50 H33 117.868 1.86 +2FJ C51 C50 H33 118.470 1.50 +2FJ C50 C51 C52 118.494 1.50 +2FJ C50 C51 H34 120.683 1.50 +2FJ C52 C51 H34 120.818 1.50 +2FJ C53 C52 C51 119.277 1.50 +2FJ C53 C52 H35 120.268 1.50 +2FJ C51 C52 H35 120.455 1.50 +2FJ C54 C53 C52 119.060 1.50 +2FJ C54 C53 H36 120.367 1.50 +2FJ C52 C53 H36 120.573 1.50 +2FJ C49 C54 N12 116.581 1.50 +2FJ C49 C54 C53 121.334 1.50 +2FJ N12 C54 C53 122.085 1.50 +2FJ C56 C55 N13 123.665 1.50 +2FJ C56 C55 H37 118.470 1.50 +2FJ N13 C55 H37 117.868 1.86 +2FJ C55 C56 C57 118.494 1.50 +2FJ C55 C56 H38 120.683 1.50 +2FJ C57 C56 H38 120.818 1.50 +2FJ C56 C57 C58 119.277 1.50 +2FJ C56 C57 H39 120.455 1.50 +2FJ C58 C57 H39 120.268 1.50 +2FJ C57 C58 C59 119.060 1.50 +2FJ C57 C58 H40 120.573 1.50 +2FJ C59 C58 H40 120.367 1.50 +2FJ N13 C59 C58 122.085 1.50 +2FJ N13 C59 C64 116.581 1.50 +2FJ C58 C59 C64 121.334 1.50 +2FJ N14 C60 C61 123.665 1.50 +2FJ N14 C60 H41 117.868 1.86 +2FJ C61 C60 H41 118.470 1.50 +2FJ C60 C61 C62 118.494 1.50 +2FJ C60 C61 H42 120.683 1.50 +2FJ C62 C61 H42 120.818 1.50 +2FJ C63 C62 C61 119.277 1.50 +2FJ C63 C62 H43 120.268 1.50 +2FJ C61 C62 H43 120.455 1.50 +2FJ C64 C63 C62 119.060 1.50 +2FJ C64 C63 H44 120.367 1.50 +2FJ C62 C63 H44 120.573 1.50 +2FJ C59 C64 N14 116.581 1.50 +2FJ C59 C64 C63 121.334 1.50 +2FJ N14 C64 C63 122.085 1.50 +2FJ N1 RU1 N4 90.0 2.69 +2FJ N1 RU1 N3 90.0 2.69 +2FJ N1 RU1 N2 90.0 2.69 +2FJ N1 RU1 N5 180.0 3.12 +2FJ N1 RU1 N6 90.0 2.69 +2FJ N4 RU1 N3 90.0 2.69 +2FJ N4 RU1 N2 90.0 2.69 +2FJ N4 RU1 N5 90.0 2.69 +2FJ N4 RU1 N6 180.0 3.12 +2FJ N3 RU1 N2 180.0 3.12 +2FJ N3 RU1 N5 90.0 2.69 +2FJ N3 RU1 N6 90.0 2.69 +2FJ N2 RU1 N5 90.0 2.69 +2FJ N2 RU1 N6 90.0 2.69 +2FJ N5 RU1 N6 90.0 2.69 +2FJ N11 RU2 N13 90.0 2.69 +2FJ N11 RU2 N7 90.0 2.69 +2FJ N11 RU2 N9 180.0 3.12 +2FJ N11 RU2 N14 90.0 2.69 +2FJ N11 RU2 N12 90.0 2.69 +2FJ N13 RU2 N7 90.0 2.69 +2FJ N13 RU2 N9 90.0 2.69 +2FJ N13 RU2 N14 90.0 2.69 +2FJ N13 RU2 N12 180.0 3.12 +2FJ N7 RU2 N9 90.0 2.69 +2FJ N7 RU2 N14 180.0 3.12 +2FJ N7 RU2 N12 90.0 2.69 +2FJ N9 RU2 N14 90.0 2.69 +2FJ N9 RU2 N12 90.0 2.69 +2FJ N14 RU2 N12 90.0 2.69 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +2FJ const_0 C2 C1 N1 C5 0.000 0.0 1 +2FJ const_1 N1 C1 C2 C3 0.000 0.0 1 +2FJ const_2 C4 C6 N8 C38 180.000 0.0 1 +2FJ const_3 C10 C12 C6 C4 0.000 0.0 1 +2FJ const_4 C29 C28 N6 C32 0.000 0.0 1 +2FJ const_5 C27 C32 N6 C28 180.000 0.0 1 +2FJ const_6 N2 C7 C8 C9 0.000 0.0 1 +2FJ const_7 C34 C33 N7 C37 0.000 0.0 1 +2FJ const_8 C36 C37 N7 C33 0.000 0.0 1 +2FJ const_9 C7 C8 C9 C10 0.000 0.0 1 +2FJ const_10 C36 C38 N8 C6 180.000 0.0 1 +2FJ const_11 C11 C10 C9 C8 0.000 0.0 1 +2FJ const_12 C40 C39 N9 C43 0.000 0.0 1 +2FJ const_13 C37 C43 N9 C39 180.000 0.0 1 +2FJ const_14 C12 C10 C11 C5 0.000 0.0 1 +2FJ const_15 C11 C10 C12 C6 0.000 0.0 1 +2FJ const_16 C6 C12 N10 C44 0.000 0.0 1 +2FJ const_17 C38 C44 N10 C12 0.000 0.0 1 +2FJ const_18 C4 C5 N1 C1 0.000 0.0 1 +2FJ const_19 C46 C45 N11 C49 0.000 0.0 1 +2FJ const_20 C48 C49 N11 C45 0.000 0.0 1 +2FJ const_21 C51 C50 N12 C54 0.000 0.0 1 +2FJ const_22 C49 C54 N12 C50 180.000 0.0 1 +2FJ const_23 N3 C13 C14 C15 0.000 0.0 1 +2FJ const_24 C56 C55 N13 C59 0.000 0.0 1 +2FJ const_25 C58 C59 N13 C55 0.000 0.0 1 +2FJ const_26 C13 C14 C15 C16 0.000 0.0 1 +2FJ const_27 C61 C60 N14 C64 0.000 0.0 1 +2FJ const_28 C59 C64 N14 C60 180.000 0.0 1 +2FJ const_29 C14 C15 C16 C17 0.000 0.0 1 +2FJ const_30 C15 C16 C17 C22 180.000 0.0 1 +2FJ const_31 C1 C2 C3 C4 0.000 0.0 1 +2FJ sp2_sp2_1 C16 C17 C22 C21 180.000 5.0 2 +2FJ const_32 N4 C18 C19 C20 0.000 0.0 1 +2FJ const_33 C18 C19 C20 C21 0.000 0.0 1 +2FJ const_34 C19 C20 C21 C22 0.000 0.0 1 +2FJ const_35 C20 C21 C22 C17 180.000 0.0 1 +2FJ const_36 N5 C23 C24 C25 0.000 0.0 1 +2FJ const_37 C23 C24 C25 C26 0.000 0.0 1 +2FJ const_38 C24 C25 C26 C27 0.000 0.0 1 +2FJ const_39 C25 C26 C27 N5 0.000 0.0 1 +2FJ const_40 C8 C7 N2 C11 0.000 0.0 1 +2FJ const_41 C5 C11 N2 C7 180.000 0.0 1 +2FJ sp2_sp2_2 N5 C27 C32 N6 180.000 5.0 2 +2FJ const_42 N6 C28 C29 C30 0.000 0.0 1 +2FJ const_43 C28 C29 C30 C31 0.000 0.0 1 +2FJ const_44 C29 C30 C31 C32 0.000 0.0 1 +2FJ const_45 C30 C31 C32 N6 0.000 0.0 1 +2FJ const_46 N7 C33 C34 C35 0.000 0.0 1 +2FJ const_47 C33 C34 C35 C36 0.000 0.0 1 +2FJ const_48 C34 C35 C36 C38 180.000 0.0 1 +2FJ const_49 C35 C36 C37 N7 0.000 0.0 1 +2FJ const_50 C35 C36 C38 N8 0.000 0.0 1 +2FJ const_51 C2 C3 C4 C5 0.000 0.0 1 +2FJ const_52 C36 C37 C43 C42 0.000 0.0 1 +2FJ const_53 N8 C38 C44 N10 0.000 0.0 1 +2FJ const_54 N9 C39 C40 C41 0.000 0.0 1 +2FJ const_55 C39 C40 C41 C42 0.000 0.0 1 +2FJ const_56 C40 C41 C42 C44 180.000 0.0 1 +2FJ const_57 C44 C42 C43 C37 0.000 0.0 1 +2FJ const_58 C43 C42 C44 C38 0.000 0.0 1 +2FJ const_59 N11 C45 C46 C47 0.000 0.0 1 +2FJ const_60 C45 C46 C47 C48 0.000 0.0 1 +2FJ const_61 C14 C13 N3 C17 0.000 0.0 1 +2FJ const_62 C16 C17 N3 C13 0.000 0.0 1 +2FJ const_63 C46 C47 C48 C49 0.000 0.0 1 +2FJ const_64 C47 C48 C49 N11 0.000 0.0 1 +2FJ sp2_sp2_3 N11 C49 C54 N12 180.000 5.0 2 +2FJ const_65 N12 C50 C51 C52 0.000 0.0 1 +2FJ const_66 C50 C51 C52 C53 0.000 0.0 1 +2FJ const_67 C51 C52 C53 C54 0.000 0.0 1 +2FJ const_68 C52 C53 C54 C49 180.000 0.0 1 +2FJ const_69 N13 C55 C56 C57 0.000 0.0 1 +2FJ const_70 C55 C56 C57 C58 0.000 0.0 1 +2FJ const_71 C3 C4 C6 N8 0.000 0.0 1 +2FJ const_72 C3 C4 C5 N1 0.000 0.0 1 +2FJ const_73 C56 C57 C58 C59 0.000 0.0 1 +2FJ const_74 C57 C58 C59 N13 0.000 0.0 1 +2FJ sp2_sp2_4 N13 C59 C64 N14 180.000 5.0 2 +2FJ const_75 N14 C60 C61 C62 0.000 0.0 1 +2FJ const_76 C60 C61 C62 C63 0.000 0.0 1 +2FJ const_77 C61 C62 C63 C64 0.000 0.0 1 +2FJ const_78 C62 C63 C64 C59 180.000 0.0 1 +2FJ const_79 C19 C18 N4 C22 0.000 0.0 1 +2FJ const_80 C21 C22 N4 C18 0.000 0.0 1 +2FJ const_81 N2 C11 C5 N1 0.000 0.0 1 +2FJ const_82 C24 C23 N5 C27 0.000 0.0 1 +2FJ const_83 C32 C27 N5 C23 180.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +2FJ plan-16 RU2 0.060 +2FJ plan-16 N7 0.060 +2FJ plan-16 C33 0.060 +2FJ plan-16 C37 0.060 +2FJ plan-17 RU2 0.060 +2FJ plan-17 N12 0.060 +2FJ plan-17 C54 0.060 +2FJ plan-17 C50 0.060 +2FJ plan-18 RU2 0.060 +2FJ plan-18 N13 0.060 +2FJ plan-18 C55 0.060 +2FJ plan-18 C59 0.060 +2FJ plan-19 RU2 0.060 +2FJ plan-19 N9 0.060 +2FJ plan-19 C43 0.060 +2FJ plan-19 C39 0.060 +2FJ plan-20 RU2 0.060 +2FJ plan-20 N11 0.060 +2FJ plan-20 C45 0.060 +2FJ plan-20 C49 0.060 +2FJ plan-21 RU2 0.060 +2FJ plan-21 N14 0.060 +2FJ plan-21 C64 0.060 +2FJ plan-21 C60 0.060 +2FJ plan-22 RU1 0.060 +2FJ plan-22 N1 0.060 +2FJ plan-22 C1 0.060 +2FJ plan-22 C5 0.060 +2FJ plan-23 RU1 0.060 +2FJ plan-23 N5 0.060 +2FJ plan-23 C23 0.060 +2FJ plan-23 C27 0.060 +2FJ plan-24 RU1 0.060 +2FJ plan-24 N4 0.060 +2FJ plan-24 C22 0.060 +2FJ plan-24 C18 0.060 +2FJ plan-25 RU1 0.060 +2FJ plan-25 N3 0.060 +2FJ plan-25 C17 0.060 +2FJ plan-25 C13 0.060 +2FJ plan-26 RU1 0.060 +2FJ plan-26 N2 0.060 +2FJ plan-26 C11 0.060 +2FJ plan-26 C7 0.060 +2FJ plan-27 RU1 0.060 +2FJ plan-27 N6 0.060 +2FJ plan-27 C28 0.060 +2FJ plan-27 C32 0.060 +2FJ plan-1 C1 0.020 +2FJ plan-1 C11 0.020 +2FJ plan-1 C2 0.020 +2FJ plan-1 C3 0.020 +2FJ plan-1 C4 0.020 +2FJ plan-1 C5 0.020 +2FJ plan-1 C6 0.020 +2FJ plan-1 H1 0.020 +2FJ plan-1 H2 0.020 +2FJ plan-1 H3 0.020 +2FJ plan-1 N1 0.020 +2FJ plan-2 C10 0.020 +2FJ plan-2 C12 0.020 +2FJ plan-2 C36 0.020 +2FJ plan-2 C38 0.020 +2FJ plan-2 C4 0.020 +2FJ plan-2 C42 0.020 +2FJ plan-2 C44 0.020 +2FJ plan-2 C6 0.020 +2FJ plan-2 N10 0.020 +2FJ plan-2 N8 0.020 +2FJ plan-3 C10 0.020 +2FJ plan-3 C11 0.020 +2FJ plan-3 C12 0.020 +2FJ plan-3 C3 0.020 +2FJ plan-3 C4 0.020 +2FJ plan-3 C5 0.020 +2FJ plan-3 C6 0.020 +2FJ plan-3 C9 0.020 +2FJ plan-3 N1 0.020 +2FJ plan-3 N10 0.020 +2FJ plan-3 N2 0.020 +2FJ plan-3 N8 0.020 +2FJ plan-4 C27 0.020 +2FJ plan-4 C28 0.020 +2FJ plan-4 C29 0.020 +2FJ plan-4 C30 0.020 +2FJ plan-4 C31 0.020 +2FJ plan-4 C32 0.020 +2FJ plan-4 H19 0.020 +2FJ plan-4 H20 0.020 +2FJ plan-4 H21 0.020 +2FJ plan-4 H22 0.020 +2FJ plan-4 N6 0.020 +2FJ plan-5 C10 0.020 +2FJ plan-5 C11 0.020 +2FJ plan-5 C12 0.020 +2FJ plan-5 C5 0.020 +2FJ plan-5 C7 0.020 +2FJ plan-5 C8 0.020 +2FJ plan-5 C9 0.020 +2FJ plan-5 H4 0.020 +2FJ plan-5 H5 0.020 +2FJ plan-5 H6 0.020 +2FJ plan-5 N2 0.020 +2FJ plan-6 C33 0.020 +2FJ plan-6 C34 0.020 +2FJ plan-6 C35 0.020 +2FJ plan-6 C36 0.020 +2FJ plan-6 C37 0.020 +2FJ plan-6 C38 0.020 +2FJ plan-6 C43 0.020 +2FJ plan-6 H23 0.020 +2FJ plan-6 H24 0.020 +2FJ plan-6 H25 0.020 +2FJ plan-6 N7 0.020 +2FJ plan-7 C37 0.020 +2FJ plan-7 C39 0.020 +2FJ plan-7 C40 0.020 +2FJ plan-7 C41 0.020 +2FJ plan-7 C42 0.020 +2FJ plan-7 C43 0.020 +2FJ plan-7 C44 0.020 +2FJ plan-7 H26 0.020 +2FJ plan-7 H27 0.020 +2FJ plan-7 H28 0.020 +2FJ plan-7 N9 0.020 +2FJ plan-8 C45 0.020 +2FJ plan-8 C46 0.020 +2FJ plan-8 C47 0.020 +2FJ plan-8 C48 0.020 +2FJ plan-8 C49 0.020 +2FJ plan-8 C54 0.020 +2FJ plan-8 H29 0.020 +2FJ plan-8 H30 0.020 +2FJ plan-8 H31 0.020 +2FJ plan-8 H32 0.020 +2FJ plan-8 N11 0.020 +2FJ plan-9 C49 0.020 +2FJ plan-9 C50 0.020 +2FJ plan-9 C51 0.020 +2FJ plan-9 C52 0.020 +2FJ plan-9 C53 0.020 +2FJ plan-9 C54 0.020 +2FJ plan-9 H33 0.020 +2FJ plan-9 H34 0.020 +2FJ plan-9 H35 0.020 +2FJ plan-9 H36 0.020 +2FJ plan-9 N12 0.020 +2FJ plan-10 C13 0.020 +2FJ plan-10 C14 0.020 +2FJ plan-10 C15 0.020 +2FJ plan-10 C16 0.020 +2FJ plan-10 C17 0.020 +2FJ plan-10 C22 0.020 +2FJ plan-10 H10 0.020 +2FJ plan-10 H7 0.020 +2FJ plan-10 H8 0.020 +2FJ plan-10 H9 0.020 +2FJ plan-10 N3 0.020 +2FJ plan-11 C55 0.020 +2FJ plan-11 C56 0.020 +2FJ plan-11 C57 0.020 +2FJ plan-11 C58 0.020 +2FJ plan-11 C59 0.020 +2FJ plan-11 C64 0.020 +2FJ plan-11 H37 0.020 +2FJ plan-11 H38 0.020 +2FJ plan-11 H39 0.020 +2FJ plan-11 H40 0.020 +2FJ plan-11 N13 0.020 +2FJ plan-12 C59 0.020 +2FJ plan-12 C60 0.020 +2FJ plan-12 C61 0.020 +2FJ plan-12 C62 0.020 +2FJ plan-12 C63 0.020 +2FJ plan-12 C64 0.020 +2FJ plan-12 H41 0.020 +2FJ plan-12 H42 0.020 +2FJ plan-12 H43 0.020 +2FJ plan-12 H44 0.020 +2FJ plan-12 N14 0.020 +2FJ plan-13 C17 0.020 +2FJ plan-13 C18 0.020 +2FJ plan-13 C19 0.020 +2FJ plan-13 C20 0.020 +2FJ plan-13 C21 0.020 +2FJ plan-13 C22 0.020 +2FJ plan-13 H11 0.020 +2FJ plan-13 H12 0.020 +2FJ plan-13 H13 0.020 +2FJ plan-13 H14 0.020 +2FJ plan-13 N4 0.020 +2FJ plan-14 C23 0.020 +2FJ plan-14 C24 0.020 +2FJ plan-14 C25 0.020 +2FJ plan-14 C26 0.020 +2FJ plan-14 C27 0.020 +2FJ plan-14 C32 0.020 +2FJ plan-14 H15 0.020 +2FJ plan-14 H16 0.020 +2FJ plan-14 H17 0.020 +2FJ plan-14 H18 0.020 +2FJ plan-14 N5 0.020 +2FJ plan-15 C35 0.020 +2FJ plan-15 C36 0.020 +2FJ plan-15 C37 0.020 +2FJ plan-15 C38 0.020 +2FJ plan-15 C41 0.020 +2FJ plan-15 C42 0.020 +2FJ plan-15 C43 0.020 +2FJ plan-15 C44 0.020 +2FJ plan-15 N10 0.020 +2FJ plan-15 N7 0.020 +2FJ plan-15 N8 0.020 +2FJ plan-15 N9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2FJ ring-1 C1 YES +2FJ ring-1 N1 YES +2FJ ring-1 C2 YES +2FJ ring-1 C3 YES +2FJ ring-1 C4 YES +2FJ ring-1 C5 YES +2FJ ring-2 C6 YES +2FJ ring-2 N8 YES +2FJ ring-2 N10 YES +2FJ ring-2 C12 YES +2FJ ring-2 C38 YES +2FJ ring-2 C44 YES +2FJ ring-3 C4 YES +2FJ ring-3 C5 YES +2FJ ring-3 C6 YES +2FJ ring-3 C10 YES +2FJ ring-3 C11 YES +2FJ ring-3 C12 YES +2FJ ring-4 N6 YES +2FJ ring-4 C28 YES +2FJ ring-4 C29 YES +2FJ ring-4 C30 YES +2FJ ring-4 C31 YES +2FJ ring-4 C32 YES +2FJ ring-5 N2 YES +2FJ ring-5 C7 YES +2FJ ring-5 C8 YES +2FJ ring-5 C9 YES +2FJ ring-5 C10 YES +2FJ ring-5 C11 YES +2FJ ring-6 N7 YES +2FJ ring-6 C33 YES +2FJ ring-6 C34 YES +2FJ ring-6 C35 YES +2FJ ring-6 C36 YES +2FJ ring-6 C37 YES +2FJ ring-7 N9 YES +2FJ ring-7 C39 YES +2FJ ring-7 C40 YES +2FJ ring-7 C41 YES +2FJ ring-7 C42 YES +2FJ ring-7 C43 YES +2FJ ring-8 N11 YES +2FJ ring-8 C45 YES +2FJ ring-8 C46 YES +2FJ ring-8 C47 YES +2FJ ring-8 C48 YES +2FJ ring-8 C49 YES +2FJ ring-9 N12 YES +2FJ ring-9 C50 YES +2FJ ring-9 C51 YES +2FJ ring-9 C52 YES +2FJ ring-9 C53 YES +2FJ ring-9 C54 YES +2FJ ring-10 N3 YES +2FJ ring-10 C13 YES +2FJ ring-10 C14 YES +2FJ ring-10 C15 YES +2FJ ring-10 C16 YES +2FJ ring-10 C17 YES +2FJ ring-11 N13 YES +2FJ ring-11 C55 YES +2FJ ring-11 C56 YES +2FJ ring-11 C57 YES +2FJ ring-11 C58 YES +2FJ ring-11 C59 YES +2FJ ring-12 N14 YES +2FJ ring-12 C60 YES +2FJ ring-12 C61 YES +2FJ ring-12 C62 YES +2FJ ring-12 C63 YES +2FJ ring-12 C64 YES +2FJ ring-13 N4 YES +2FJ ring-13 C18 YES +2FJ ring-13 C19 YES +2FJ ring-13 C20 YES +2FJ ring-13 C21 YES +2FJ ring-13 C22 YES +2FJ ring-14 N5 YES +2FJ ring-14 C23 YES +2FJ ring-14 C24 YES +2FJ ring-14 C25 YES +2FJ ring-14 C26 YES +2FJ ring-14 C27 YES +2FJ ring-15 C36 YES +2FJ ring-15 C37 YES +2FJ ring-15 C38 YES +2FJ ring-15 C42 YES +2FJ ring-15 C43 YES +2FJ ring-15 C44 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2FJ acedrg 311 'dictionary generator' +2FJ 'acedrg_database' 12 'data source' +2FJ rdkit 2019.09.1 'Chemoinformatics tool' +2FJ servalcat 0.4.93 'optimization tool' +2FJ metalCoord 0.1.63 'metal coordination analysis' diff --git a/2/2GO.cif b/2/2GO.cif index fc9d814fe..4b6626710 100644 --- a/2/2GO.cif +++ b/2/2GO.cif @@ -7,308 +7,450 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2GO 2GO '[methyl 9-acetyl-14-ethyl-20-hydroxy' NON-POLYMER 136 66 . +2GO 2GO . NON-POLYMER 135 65 . data_comp_2GO loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2GO O1D O O 0 18.112 98.482 26.984 -2GO CGD C C 0.000 17.239 97.974 27.690 -2GO O2D O O2 0.000 15.968 98.641 28.035 -2GO CED C CH3 0.000 15.349 99.630 27.230 -2GO CBD C CR5 0.000 17.499 96.643 28.292 -2GO CAD C CR5 0.000 18.075 96.907 29.643 -2GO OBD O O2 0.000 19.112 97.617 29.921 -2GO C3D C CR55 0.000 17.261 96.223 30.650 -2GO C2D C CR5 0.000 17.094 95.952 32.079 -2GO CMD C CH3 0.000 18.036 96.459 33.115 -2GO C1D C CR56 0.000 15.876 95.102 32.043 -2GO CHD C CR16 0.000 15.219 94.502 33.163 -2GO C4D C CR56 0.000 16.239 95.601 30.024 -2GO ND N N 0.000 15.408 94.888 30.824 -2GO ZN ZN ZN 0.000 13.783 94.031 29.991 -2GO NC N N 0.000 13.374 93.461 31.871 -2GO C4C C CR56 0.000 14.073 93.645 32.943 -2GO C3C C CR5 0.000 13.626 92.898 34.173 -2GO CAC C CH2 0.000 14.560 91.739 34.549 -2GO CBC C CH3 0.000 14.595 90.601 33.541 -2GO C2C C CR5 0.000 12.247 92.461 33.750 -2GO CMC C CH3 0.000 11.157 93.317 34.379 -2GO C1C C CR56 0.000 12.358 92.671 32.257 -2GO CHC C CR16 0.000 11.543 91.963 31.487 -2GO NB N N 0.000 12.272 92.815 29.343 -2GO C4B C CR56 0.000 11.443 92.045 30.055 -2GO C3B C CR5 0.000 10.451 91.287 29.275 -2GO CAB C C 0.000 9.396 90.296 29.719 -2GO CBB C CH3 0.000 9.448 89.647 31.072 -2GO OBB O O 0.000 8.509 89.962 28.936 -2GO C2B C CR5 0.000 10.745 91.687 27.886 -2GO CMB C CH3 0.000 10.056 91.247 26.630 -2GO C1B C CR56 0.000 11.879 92.638 28.064 -2GO CHB C CR16 0.000 12.534 93.331 26.940 -2GO CHA C CR56 0.000 16.282 95.831 28.619 -2GO C1A C CR56 0.000 15.285 95.200 27.739 -2GO NA N N 0.000 14.224 94.570 28.116 -2GO C4A C CR56 0.000 13.559 94.188 27.018 -2GO C3A C CR5 0.000 14.162 94.765 25.769 -2GO CMA C CH3 0.000 13.391 95.994 25.334 -2GO C2A C CR5 0.000 15.536 95.155 26.245 -2GO CAA C CH2 0.000 16.625 94.142 25.833 -2GO CBA C CH2 0.000 16.417 92.728 26.404 -2GO CGA C C 0.000 17.237 91.578 25.833 -2GO O1A O O 0.000 18.085 91.741 24.973 -2GO O2A O O2 0.000 17.014 90.217 26.361 -2GO C1 C CH2 0.000 17.615 89.026 25.864 -2GO C2 C C2 0.000 16.819 88.612 24.653 -2GO C3 C C 0.000 17.237 88.689 23.363 -2GO C4 C CH3 0.000 18.604 89.198 22.929 -2GO C5 C CH2 0.000 16.227 88.249 22.328 -2GO C6 C CH2 0.000 15.615 89.499 21.678 -2GO C7 C CH2 0.000 14.396 90.049 22.419 -2GO C8 C CH2 0.000 13.825 91.353 21.837 -2GO C9 C CH3 0.000 14.855 92.436 21.502 -2GO C10 C CH2 0.000 12.810 91.895 22.840 -2GO C11 C CH2 0.000 11.584 92.512 22.183 -2GO C12 C CH2 0.000 11.072 93.685 23.002 -2GO C13 C CH2 0.000 9.762 94.129 22.392 -2GO C14 C CH3 0.000 9.851 95.614 22.084 -2GO C15 C CH2 0.000 8.658 93.709 23.362 -2GO C16 C CH2 0.000 7.253 93.903 22.826 -2GO C17 C CH2 0.000 6.858 92.977 21.685 -2GO C18 C CH2 0.000 5.330 92.958 21.656 -2GO C20 C CH3 0.000 4.796 94.328 21.250 -2GO C19 C CH3 0.000 4.751 91.858 20.767 -2GO H1 H H 0.000 14.417 99.964 27.710 -2GO H2 H H 0.000 16.029 100.487 27.114 -2GO H3 H H 0.000 15.120 99.207 26.241 -2GO H6 H H 0.000 19.254 97.616 30.860 -2GO H7 H H 0.000 17.702 96.127 34.109 -2GO H8 H H 0.000 19.044 96.067 32.917 -2GO H9 H H 0.000 18.057 97.558 33.084 -2GO H10 H H 0.000 15.575 94.687 34.166 -2GO H11 H H 0.000 14.229 91.331 35.515 -2GO H12 H H 0.000 15.580 92.139 34.650 -2GO H13 H H 0.000 15.286 89.821 33.892 -2GO H14 H H 0.000 13.586 90.176 33.433 -2GO H15 H H 0.000 14.937 90.983 32.568 -2GO H16 H H 0.000 11.119 93.126 35.462 -2GO H17 H H 0.000 11.378 94.380 34.202 -2GO H18 H H 0.000 10.186 93.064 33.928 -2GO H19 H H 0.000 10.892 91.258 31.983 -2GO H20 H H 0.000 8.627 88.921 31.163 -2GO H21 H H 0.000 10.411 89.129 31.193 -2GO H22 H H 0.000 9.345 90.416 31.852 -2GO H23 H H 0.000 10.555 90.351 26.232 -2GO H24 H H 0.000 9.004 91.012 26.852 -2GO H25 H H 0.000 10.102 92.055 25.885 -2GO H26 H H 0.000 12.147 93.126 25.953 -2GO H27 H H 0.000 12.390 95.696 24.989 -2GO H28 H H 0.000 13.295 96.686 26.184 -2GO H29 H H 0.000 13.928 96.493 24.514 -2GO H30 H H 0.000 16.635 94.073 24.735 -2GO H31 H H 0.000 17.597 94.517 26.186 -2GO H32 H H 0.000 15.357 92.473 26.258 -2GO H33 H H 0.000 16.637 92.779 27.481 -2GO H34 H H 0.000 17.580 88.236 26.629 -2GO H35 H H 0.000 18.661 89.218 25.583 -2GO H36 H H 0.000 15.828 88.219 24.826 -2GO H37 H H 0.000 19.194 89.468 23.817 -2GO H38 H H 0.000 19.127 88.410 22.367 -2GO H39 H H 0.000 18.479 90.083 22.288 -2GO H40 H H 0.000 15.435 87.657 22.811 -2GO H41 H H 0.000 16.725 87.638 21.560 -2GO H42 H H 0.000 16.384 90.285 21.646 -2GO H43 H H 0.000 15.310 89.242 20.653 -2GO H44 H H 0.000 13.605 89.286 22.391 -2GO H45 H H 0.000 14.686 90.238 23.463 -2GO H46 H H 0.000 13.286 91.101 20.912 -2GO H47 H H 0.000 14.340 93.319 21.095 -2GO H48 H H 0.000 15.401 92.718 22.415 -2GO H49 H H 0.000 15.564 92.049 20.756 -2GO H50 H H 0.000 12.481 91.067 23.485 -2GO H51 H H 0.000 13.302 92.665 23.453 -2GO H52 H H 0.000 11.852 92.864 21.176 -2GO H53 H H 0.000 10.793 91.751 22.107 -2GO H54 H H 0.000 10.914 93.374 24.045 -2GO H55 H H 0.000 11.799 94.510 22.971 -2GO H56 H H 0.000 9.616 93.586 21.446 -2GO H57 H H 0.000 8.904 95.954 21.639 -2GO H58 H H 0.000 10.039 96.171 23.014 -2GO H59 H H 0.000 10.674 95.793 21.376 -2GO H60 H H 0.000 8.793 92.643 23.598 -2GO H61 H H 0.000 8.762 94.304 24.281 -2GO H62 H H 0.000 7.166 94.939 22.468 -2GO H63 H H 0.000 6.548 93.741 23.655 -2GO H64 H H 0.000 7.248 91.964 21.864 -2GO H65 H H 0.000 7.252 93.358 20.731 -2GO H66 H H 0.000 4.986 92.764 22.683 -2GO H67 H H 0.000 5.228 95.099 21.905 -2GO H68 H H 0.000 5.074 94.535 20.206 -2GO H69 H H 0.000 3.700 94.337 21.346 -2GO H70 H H 0.000 5.152 90.883 21.081 -2GO H71 H H 0.000 3.655 91.851 20.860 -2GO H72 H H 0.000 5.029 92.049 19.720 +2GO ZN ZN ZN ZN 2.00 13.597 93.979 30.201 +2GO O1D O1D O O 0 18.490 98.401 27.531 +2GO CGD CGD C C 0 17.499 97.708 27.577 +2GO O2D O2D O O 0 16.428 97.851 26.777 +2GO CED CED C CH3 0 16.434 98.934 25.810 +2GO CBD CBD C CR5 0 17.253 96.698 28.624 +2GO CAD CAD C CR5 0 18.008 96.698 29.830 +2GO OBD OBD O OH1 0 19.135 97.382 30.092 +2GO C3D C3D C CR55 0 17.225 95.934 30.807 +2GO C2D C2D C CR5 0 17.047 95.579 32.163 +2GO CMD CMD C CH3 0 17.911 96.028 33.297 +2GO C1D C1D C CR5 0 15.920 94.727 32.182 +2GO CHD CHD C C1 0 15.302 94.099 33.264 +2GO C4D C4D C CR55 0 16.207 95.293 30.109 +2GO ND ND N NRD5 -1 15.416 94.599 30.895 +2GO NC NC N NRD5 1 13.294 93.216 32.169 +2GO C4C C4C C CR5 0 14.088 93.375 33.271 +2GO C3C C3C C CR5 0 13.503 92.721 34.337 +2GO CAC CAC C CH2 0 14.057 92.635 35.737 +2GO CBC CBC C CH3 0 15.035 91.481 35.911 +2GO C2C C2C C CR5 0 12.341 92.159 33.881 +2GO CMC CMC C CH3 0 11.374 91.345 34.703 +2GO C1C C1C C CR5 0 12.211 92.493 32.554 +2GO CHC CHC C C1 0 11.176 92.121 31.678 +2GO NB NB N NRD5 -1 12.060 92.749 29.485 +2GO C4B C4B C CR5 0 11.070 92.164 30.265 +2GO C3B C3B C CR5 0 10.032 91.664 29.423 +2GO CAB CAB C C 0 8.757 91.043 29.825 +2GO CBB CBB C CH3 0 8.724 89.902 30.806 +2GO OBB OBB O O 0 7.711 91.316 29.240 +2GO C2B C2B C CR5 0 10.423 92.037 28.118 +2GO CMB CMB C CH3 0 9.676 91.723 26.850 +2GO C1B C1B C CR5 0 11.674 92.648 28.191 +2GO CHB CHB C C1 0 12.457 93.113 27.120 +2GO CHA CHA C CR5 0 16.317 95.618 28.703 +2GO C1A C1A C CR5 0 15.511 94.833 27.758 +2GO NA NA N NRD5 1 14.271 94.354 28.157 +2GO C4A C4A C CR5 0 13.731 93.700 27.100 +2GO C3A C3A C CR5 0 14.578 93.766 26.024 +2GO CMA CMA C CH3 0 14.384 93.151 24.665 +2GO C2A C2A C CR5 0 15.713 94.491 26.406 +2GO CAA CAA C CH2 0 16.952 94.745 25.591 +2GO CBA CBA C CH2 0 18.094 93.772 25.882 +2GO CGA CGA C C 0 18.099 92.499 25.079 +2GO O1A O1A O O 0 18.403 92.426 23.910 +2GO O2A O2A O O 0 17.832 91.423 25.860 +2GO C1 C1 C CH2 0 18.144 90.047 25.503 +2GO C2 C2 C C1 0 17.146 89.448 24.546 +2GO C3 C3 C C 0 17.344 88.864 23.353 +2GO C4 C4 C CH3 0 18.669 88.809 22.620 +2GO C5 C5 C CH2 0 16.179 88.196 22.637 +2GO C6 C6 C CH2 0 15.372 89.102 21.697 +2GO C7 C7 C CH2 0 14.336 90.001 22.394 +2GO C8 C8 C CH1 0 13.444 90.887 21.476 +2GO C9 C9 C CH3 0 14.193 92.146 20.946 +2GO C10 C10 C CH2 0 12.097 91.172 22.230 +2GO C11 C11 C CH2 0 11.119 92.234 21.670 +2GO C12 C12 C CH2 0 11.075 93.589 22.416 +2GO C13 C13 C CH1 0 9.760 94.410 22.263 +2GO C14 C14 C CH3 0 10.029 95.931 22.370 +2GO C15 C15 C CH2 0 8.605 93.956 23.214 +2GO C16 C16 C CH2 0 7.169 94.120 22.666 +2GO C17 C17 C CH2 0 6.589 92.940 21.860 +2GO C18 C18 C CH1 0 5.051 92.920 21.664 +2GO C20 C20 C CH3 0 4.587 93.691 20.410 +2GO C19 C19 C CH3 0 4.474 91.490 21.678 +2GO H1 H1 H H 0 16.522 99.782 26.275 +2GO H2 H2 H H 0 15.600 98.925 25.311 +2GO H3 H3 H H 0 17.179 98.817 25.198 +2GO H6 H6 H H 0 19.424 97.220 30.886 +2GO H7 H7 H H 0 17.372 96.113 34.101 +2GO H8 H8 H H 0 18.308 96.888 33.081 +2GO H9 H9 H H 0 18.615 95.375 33.446 +2GO H10 H10 H H 0 15.766 94.169 34.086 +2GO H11 H11 H H 0 14.517 93.477 35.956 +2GO H12 H12 H H 0 13.320 92.529 36.381 +2GO H13 H13 H H 0 15.361 91.465 36.830 +2GO H14 H14 H H 0 15.788 91.597 35.303 +2GO H15 H15 H H 0 14.585 90.639 35.713 +2GO H16 H16 H H 0 11.856 90.812 35.354 +2GO H17 H17 H H 0 10.868 90.749 34.129 +2GO H18 H18 H H 0 10.761 91.940 35.166 +2GO H19 H19 H H 0 10.376 91.855 32.105 +2GO H20 H20 H H 0 7.956 89.341 30.627 +2GO H21 H21 H H 0 8.661 90.251 31.705 +2GO H22 H22 H H 0 9.533 89.378 30.719 +2GO H23 H23 H H 0 9.079 90.972 26.996 +2GO H24 H24 H H 0 10.301 91.490 26.146 +2GO H25 H25 H H 0 9.158 92.497 26.578 +2GO H26 H26 H H 0 12.042 93.071 26.270 +2GO H27 H27 H H 0 13.726 92.440 24.713 +2GO H28 H28 H H 0 15.221 92.777 24.347 +2GO H29 H29 H H 0 14.078 93.830 24.041 +2GO H30 H30 H H 0 17.272 95.652 25.762 +2GO H31 H31 H H 0 16.739 94.705 24.633 +2GO H32 H32 H H 0 18.944 94.243 25.721 +2GO H33 H33 H H 0 18.071 93.544 26.840 +2GO H34 H34 H H 0 19.043 90.022 25.117 +2GO H35 H35 H H 0 18.155 89.507 26.324 +2GO H36 H36 H H 0 16.252 89.508 24.845 +2GO H37 H37 H H 0 18.544 88.496 21.710 +2GO H38 H38 H H 0 19.270 88.206 23.083 +2GO H39 H39 H H 0 19.064 89.693 22.595 +2GO H40 H40 H H 0 16.514 87.441 22.114 +2GO H41 H41 H H 0 15.570 87.826 23.307 +2GO H42 H42 H H 0 14.908 88.533 21.044 +2GO H43 H43 H H 0 16.002 89.669 21.202 +2GO H44 H44 H H 0 14.815 90.585 23.023 +2GO H45 H45 H H 0 13.753 89.419 22.931 +2GO H46 H46 H H 0 13.195 90.332 20.689 +2GO H47 H47 H H 0 13.671 92.570 20.244 +2GO H48 H48 H H 0 15.059 91.892 20.584 +2GO H49 H49 H H 0 14.323 92.779 21.670 +2GO H50 H50 H H 0 12.311 91.414 23.157 +2GO H51 H51 H H 0 11.602 90.324 22.274 +2GO H52 H52 H H 0 10.218 91.842 21.686 +2GO H53 H53 H H 0 11.327 92.405 20.726 +2GO H54 H54 H H 0 11.828 94.131 22.091 +2GO H55 H55 H H 0 11.227 93.428 23.373 +2GO H56 H56 H H 0 9.442 94.237 21.337 +2GO H57 H57 H H 0 9.205 96.423 22.217 +2GO H58 H58 H H 0 10.687 96.196 21.704 +2GO H59 H59 H H 0 10.368 96.142 23.257 +2GO H60 H60 H H 0 8.669 94.463 24.053 +2GO H61 H61 H H 0 8.738 93.010 23.443 +2GO H62 H62 H H 0 6.578 94.292 23.432 +2GO H63 H63 H H 0 7.135 94.923 22.100 +2GO H64 H64 H H 0 7.019 92.936 20.976 +2GO H65 H65 H H 0 6.857 92.108 22.310 +2GO H66 H66 H H 0 4.648 93.386 22.443 +2GO H67 H67 H H 0 4.931 94.600 20.440 +2GO H68 H68 H H 0 3.615 93.719 20.383 +2GO H69 H69 H H 0 4.920 93.249 19.611 +2GO H70 H70 H H 0 4.815 90.990 20.916 +2GO H71 H71 H H 0 3.503 91.527 21.630 +2GO H72 H72 H H 0 4.735 91.040 22.500 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2GO O1D O(CC[5]O) +2GO CGD C(C[5]C[5]2)(OC)(O) +2GO O2D O(CC[5]O)(CH3) +2GO CED C(OC)(H)3 +2GO CBD C[5](C[5]C[5,5a]C[5a])(C[5]C[5,5a]O)(COO){2|C<3>,2|N<2>} +2GO CAD C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]C)(OH){1|C<4>,1|N<2>,2|C<3>} +2GO OBD O(C[5]C[5,5a]C[5])(H) +2GO C3D C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){3|C<3>} +2GO C2D C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|O<2>,2|C<3>} +2GO CMD C(C[5a]C[5,5a]C[5a])(H)3 +2GO C1D C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5a]H){2|C<3>} +2GO CHD C(C[5a]C[5a]N[5a])2(H) +2GO C4D C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[5a]C[5])(N[5a]C[5a]){1|C<4>,1|N<2>,1|O<2>,3|C<3>} +2GO ND N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){1|C<4>,3|C<3>} +2GO NC N[5a](C[5a]C[5a]C)2{2|C<4>} +2GO C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +2GO C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +2GO CAC C(C[5a]C[5a]2)(CH3)(H)2 +2GO CBC C(CC[5a]HH)(H)3 +2GO C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +2GO CMC C(C[5a]C[5a]2)(H)3 +2GO C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +2GO CHC C(C[5a]C[5a]N[5a])2(H) +2GO NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +2GO C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +2GO C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO){1|C<3>} +2GO CAB C(C[5a]C[5a]2)(CH3)(O) +2GO CBB C(CC[5a]O)(H)3 +2GO OBB O(CC[5a]C) +2GO C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +2GO CMB C(C[5a]C[5a]2)(H)3 +2GO C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +2GO CHB C(C[5a]C[5a]N[5a])2(H) +2GO CHA C[5](C[5,5a]C[5,5a]N[5a])(C[5a]C[5a]N[5a])(C[5]C[5]C){1|C<4>,1|O<2>,4|C<3>} +2GO C1A C[5a](C[5]C[5,5a]C[5])(C[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,1|N<2>,4|C<3>} +2GO NA N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +2GO C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +2GO C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +2GO CMA C(C[5a]C[5a]2)(H)3 +2GO C2A C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(CCHH){3|C<3>} +2GO CAA C(C[5a]C[5a]2)(CCHH)(H)2 +2GO CBA C(CC[5a]HH)(COO)(H)2 +2GO CGA C(CCHH)(OC)(O) +2GO O1A O(CCO) +2GO O2A O(CCHH)(CCO) +2GO C1 C(CCH)(OC)(H)2 +2GO C2 C(CHHO)(CCC)(H) +2GO C3 C(CCHH)(CH3)(CCH) +2GO C4 C(CCC)(H)3 +2GO C5 C(CCHH)(CCC)(H)2 +2GO C6 C(CCHH)2(H)2 +2GO C7 C(CCCH)(CCHH)(H)2 +2GO C8 C(CCHH)2(CH3)(H) +2GO C9 C(CCCH)(H)3 +2GO C10 C(CCCH)(CCHH)(H)2 +2GO C11 C(CCHH)2(H)2 +2GO C12 C(CCCH)(CCHH)(H)2 +2GO C13 C(CCHH)2(CH3)(H) +2GO C14 C(CCCH)(H)3 +2GO C15 C(CCCH)(CCHH)(H)2 +2GO C16 C(CCHH)2(H)2 +2GO C17 C(CCCH)(CCHH)(H)2 +2GO C18 C(CCHH)(CH3)2(H) +2GO C20 C(CCCH)(H)3 +2GO C19 C(CCCH)(H)3 +2GO H1 H(CHHO) +2GO H2 H(CHHO) +2GO H3 H(CHHO) +2GO H6 H(OC[5]) +2GO H7 H(CC[5a]HH) +2GO H8 H(CC[5a]HH) +2GO H9 H(CC[5a]HH) +2GO H10 H(CC[5a]2) +2GO H11 H(CC[5a]CH) +2GO H12 H(CC[5a]CH) +2GO H13 H(CCHH) +2GO H14 H(CCHH) +2GO H15 H(CCHH) +2GO H16 H(CC[5a]HH) +2GO H17 H(CC[5a]HH) +2GO H18 H(CC[5a]HH) +2GO H19 H(CC[5a]2) +2GO H20 H(CCHH) +2GO H21 H(CCHH) +2GO H22 H(CCHH) +2GO H23 H(CC[5a]HH) +2GO H24 H(CC[5a]HH) +2GO H25 H(CC[5a]HH) +2GO H26 H(CC[5a]2) +2GO H27 H(CC[5a]HH) +2GO H28 H(CC[5a]HH) +2GO H29 H(CC[5a]HH) +2GO H30 H(CC[5a]CH) +2GO H31 H(CC[5a]CH) +2GO H32 H(CCCH) +2GO H33 H(CCCH) +2GO H34 H(CCHO) +2GO H35 H(CCHO) +2GO H36 H(CCC) +2GO H37 H(CCHH) +2GO H38 H(CCHH) +2GO H39 H(CCHH) +2GO H40 H(CCCH) +2GO H41 H(CCCH) +2GO H42 H(CCCH) +2GO H43 H(CCCH) +2GO H44 H(CCCH) +2GO H45 H(CCCH) +2GO H46 H(CC3) +2GO H47 H(CCHH) +2GO H48 H(CCHH) +2GO H49 H(CCHH) +2GO H50 H(CCCH) +2GO H51 H(CCCH) +2GO H52 H(CCCH) +2GO H53 H(CCCH) +2GO H54 H(CCCH) +2GO H55 H(CCCH) +2GO H56 H(CC3) +2GO H57 H(CCHH) +2GO H58 H(CCHH) +2GO H59 H(CCHH) +2GO H60 H(CCCH) +2GO H61 H(CCCH) +2GO H62 H(CCCH) +2GO H63 H(CCCH) +2GO H64 H(CCCH) +2GO H65 H(CCCH) +2GO H66 H(CC3) +2GO H67 H(CCHH) +2GO H68 H(CCHH) +2GO H69 H(CCHH) +2GO H70 H(CCHH) +2GO H71 H(CCHH) +2GO H72 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2GO C19 C18 SING 1.516 0.020 1.516 0.020 -2GO C20 C18 SING 1.516 0.020 1.516 0.020 -2GO C9 C8 SING 1.523 0.020 1.523 0.020 -2GO C18 C17 SING 1.517 0.020 1.517 0.020 -2GO C6 C5 SING 1.532 0.018 1.532 0.018 -2GO C6 C7 SING 1.514 0.020 1.514 0.020 -2GO C17 C16 SING 1.514 0.020 1.514 0.020 -2GO C8 C7 SING 1.533 0.010 1.533 0.010 -2GO C8 C10 SING 1.533 0.010 1.533 0.010 -2GO C14 C13 SING 1.523 0.020 1.523 0.020 -2GO C11 C10 SING 1.514 0.020 1.514 0.020 -2GO C11 C12 SING 1.514 0.020 1.514 0.020 -2GO C5 C3 SING 1.506 0.010 1.506 0.010 -2GO C13 C12 SING 1.533 0.010 1.533 0.010 -2GO C13 C15 SING 1.533 0.010 1.533 0.010 -2GO C16 C15 SING 1.514 0.020 1.514 0.020 -2GO C4 C3 SING 1.504 0.010 1.504 0.010 -2GO C3 C2 DOUB 1.327 0.010 1.327 0.010 -2GO C2 C1 SING 1.490 0.010 1.490 0.010 -2GO O1A CGA DOUB 1.199 0.020 1.199 0.020 -2GO CMA C3A SING 1.501 0.014 1.501 0.014 -2GO C3A C2A DOUB 1.362 0.020 1.362 0.020 -2GO C3A C4A SING 1.440 0.020 1.440 0.020 -2GO CGA O2A SING 1.331 0.020 1.331 0.020 -2GO CGA CBA SING 1.498 0.020 1.498 0.020 -2GO CAA C2A SING 1.505 0.013 1.505 0.013 -2GO CAA CBA SING 1.523 0.011 1.523 0.011 -2GO C1 O2A SING 1.456 0.019 1.456 0.019 -2GO C2A C1A SING 1.446 0.018 1.446 0.018 -2GO CMB C2B SING 1.501 0.014 1.501 0.014 -2GO CHB C4A DOUB 1.395 0.020 1.395 0.020 -2GO CHB C1B SING 1.395 0.020 1.395 0.020 -2GO O1D CGD DOUB 1.205 0.012 1.205 0.012 -2GO C4A NA SING 1.371 0.010 1.371 0.010 -2GO CED O2D SING 1.448 0.014 1.448 0.014 -2GO CGD O2D SING 1.335 0.013 1.335 0.013 -2GO CGD CBD SING 1.478 0.020 1.478 0.020 -2GO C1A NA DOUB 1.369 0.020 1.369 0.020 -2GO C1A CHA SING 1.432 0.020 1.432 0.020 -2GO C2B C1B DOUB 1.440 0.020 1.440 0.020 -2GO C2B C3B SING 1.446 0.018 1.446 0.018 -2GO C1B NB SING 1.371 0.010 1.371 0.010 -2GO NA ZN SING 2.031 0.020 2.031 0.020 -2GO CBD CHA SING 1.452 0.016 1.452 0.016 -2GO CBD CAD DOUB 1.412 0.020 1.412 0.020 -2GO CHA C4D DOUB 1.432 0.020 1.432 0.020 -2GO OBB CAB DOUB 1.232 0.020 1.232 0.020 -2GO C3B CAB SING 1.450 0.020 1.450 0.020 -2GO C3B C4B DOUB 1.452 0.016 1.452 0.016 -2GO NB ZN SING 2.031 0.020 2.031 0.020 -2GO NB C4B SING 1.371 0.010 1.371 0.010 -2GO CAD OBD SING 1.338 0.020 1.338 0.020 -2GO CAD C3D SING 1.412 0.020 1.412 0.020 -2GO CAB CBB SING 1.496 0.020 1.496 0.020 -2GO ZN ND SING 2.031 0.020 2.031 0.020 -2GO ZN NC SING 2.031 0.020 2.031 0.020 -2GO C4D C3D SING 1.432 0.020 1.432 0.020 -2GO C4D ND SING 1.369 0.020 1.369 0.020 -2GO C4B CHC SING 1.395 0.020 1.395 0.020 -2GO C3D C2D DOUB 1.438 0.011 1.438 0.011 -2GO ND C1D SING 1.351 0.016 1.351 0.016 -2GO CHC C1C DOUB 1.395 0.020 1.395 0.020 -2GO NC C1C SING 1.371 0.010 1.371 0.010 -2GO NC C4C DOUB 1.371 0.010 1.371 0.010 -2GO C1D C2D SING 1.438 0.011 1.438 0.011 -2GO C1D CHD DOUB 1.395 0.020 1.395 0.020 -2GO C2D CMD SING 1.494 0.014 1.494 0.014 -2GO C1C C2C SING 1.440 0.020 1.440 0.020 -2GO C4C CHD SING 1.395 0.020 1.395 0.020 -2GO C4C C3C SING 1.443 0.019 1.443 0.019 -2GO CBC CAC SING 1.517 0.020 1.517 0.020 -2GO C2C C3C DOUB 1.362 0.020 1.362 0.020 -2GO C2C CMC SING 1.501 0.014 1.501 0.014 -2GO C3C CAC SING 1.503 0.013 1.503 0.013 -2GO CED H1 SING 1.089 0.010 0.973 0.020 -2GO CED H2 SING 1.089 0.010 0.973 0.020 -2GO CED H3 SING 1.089 0.010 0.973 0.020 -2GO OBD H6 SING 0.970 0.012 0.871 0.020 -2GO CMD H7 SING 1.089 0.010 0.969 0.019 -2GO CMD H8 SING 1.089 0.010 0.969 0.019 -2GO CMD H9 SING 1.089 0.010 0.969 0.019 -2GO CHD H10 SING 1.082 0.013 0.948 0.020 -2GO CAC H11 SING 1.089 0.010 0.984 0.018 -2GO CAC H12 SING 1.089 0.010 0.984 0.018 -2GO CBC H13 SING 1.089 0.010 0.972 0.020 -2GO CBC H14 SING 1.089 0.010 0.972 0.020 -2GO CBC H15 SING 1.089 0.010 0.972 0.020 -2GO CMC H16 SING 1.089 0.010 0.969 0.019 -2GO CMC H17 SING 1.089 0.010 0.969 0.019 -2GO CMC H18 SING 1.089 0.010 0.969 0.019 -2GO CHC H19 SING 1.082 0.013 0.948 0.020 -2GO CBB H20 SING 1.089 0.010 0.970 0.020 -2GO CBB H21 SING 1.089 0.010 0.970 0.020 -2GO CBB H22 SING 1.089 0.010 0.970 0.020 -2GO CMB H23 SING 1.089 0.010 0.969 0.019 -2GO CMB H24 SING 1.089 0.010 0.969 0.019 -2GO CMB H25 SING 1.089 0.010 0.969 0.019 -2GO CHB H26 SING 1.082 0.013 0.948 0.020 -2GO CMA H27 SING 1.089 0.010 0.969 0.019 -2GO CMA H28 SING 1.089 0.010 0.969 0.019 -2GO CMA H29 SING 1.089 0.010 0.969 0.019 -2GO CAA H30 SING 1.089 0.010 0.982 0.017 -2GO CAA H31 SING 1.089 0.010 0.982 0.017 -2GO CBA H32 SING 1.089 0.010 0.978 0.020 -2GO CBA H33 SING 1.089 0.010 0.978 0.020 -2GO C1 H34 SING 1.089 0.010 0.985 0.020 -2GO C1 H35 SING 1.089 0.010 0.985 0.020 -2GO C2 H36 SING 1.082 0.013 0.955 0.020 -2GO C4 H37 SING 1.089 0.010 0.970 0.020 -2GO C4 H38 SING 1.089 0.010 0.970 0.020 -2GO C4 H39 SING 1.089 0.010 0.970 0.020 -2GO C5 H40 SING 1.089 0.010 0.978 0.018 -2GO C5 H41 SING 1.089 0.010 0.978 0.018 -2GO C6 H42 SING 1.089 0.010 0.982 0.020 -2GO C6 H43 SING 1.089 0.010 0.982 0.020 -2GO C7 H44 SING 1.089 0.010 0.978 0.018 -2GO C7 H45 SING 1.089 0.010 0.978 0.018 -2GO C8 H46 SING 1.089 0.010 0.984 0.016 -2GO C9 H47 SING 1.089 0.010 0.974 0.020 -2GO C9 H48 SING 1.089 0.010 0.974 0.020 -2GO C9 H49 SING 1.089 0.010 0.974 0.020 -2GO C10 H50 SING 1.089 0.010 0.978 0.018 -2GO C10 H51 SING 1.089 0.010 0.978 0.018 -2GO C11 H52 SING 1.089 0.010 0.982 0.020 -2GO C11 H53 SING 1.089 0.010 0.982 0.020 -2GO C12 H54 SING 1.089 0.010 0.978 0.018 -2GO C12 H55 SING 1.089 0.010 0.978 0.018 -2GO C13 H56 SING 1.089 0.010 0.984 0.016 -2GO C14 H57 SING 1.089 0.010 0.974 0.020 -2GO C14 H58 SING 1.089 0.010 0.974 0.020 -2GO C14 H59 SING 1.089 0.010 0.974 0.020 -2GO C15 H60 SING 1.089 0.010 0.978 0.018 -2GO C15 H61 SING 1.089 0.010 0.978 0.018 -2GO C16 H62 SING 1.089 0.010 0.982 0.020 -2GO C16 H63 SING 1.089 0.010 0.982 0.020 -2GO C17 H64 SING 1.089 0.010 0.978 0.018 -2GO C17 H65 SING 1.089 0.010 0.978 0.018 -2GO C18 H66 SING 1.089 0.010 0.987 0.017 -2GO C20 H67 SING 1.089 0.010 0.974 0.020 -2GO C20 H68 SING 1.089 0.010 0.974 0.020 -2GO C20 H69 SING 1.089 0.010 0.974 0.020 -2GO C19 H70 SING 1.089 0.010 0.974 0.020 -2GO C19 H71 SING 1.089 0.010 0.974 0.020 -2GO C19 H72 SING 1.089 0.010 0.974 0.020 +2GO NA ZN SINGLE n 2.08 0.05 2.08 0.05 +2GO NB ZN SINGLE n 2.08 0.05 2.08 0.05 +2GO ZN ND SINGLE n 2.08 0.05 2.08 0.05 +2GO ZN NC SINGLE n 2.08 0.05 2.08 0.05 +2GO C18 C19 SINGLE n 1.519 0.0200 1.519 0.0200 +2GO C18 C20 SINGLE n 1.519 0.0200 1.519 0.0200 +2GO C8 C9 SINGLE n 1.524 0.0200 1.524 0.0200 +2GO C17 C18 SINGLE n 1.508 0.0200 1.508 0.0200 +2GO C5 C6 SINGLE n 1.515 0.0200 1.515 0.0200 +2GO C6 C7 SINGLE n 1.518 0.0200 1.518 0.0200 +2GO C16 C17 SINGLE n 1.531 0.0135 1.531 0.0135 +2GO C7 C8 SINGLE n 1.516 0.0200 1.516 0.0200 +2GO C8 C10 SINGLE n 1.516 0.0200 1.516 0.0200 +2GO C13 C14 SINGLE n 1.524 0.0200 1.524 0.0200 +2GO C10 C11 SINGLE n 1.531 0.0135 1.531 0.0135 +2GO C11 C12 SINGLE n 1.531 0.0135 1.531 0.0135 +2GO C3 C5 SINGLE n 1.510 0.0101 1.510 0.0101 +2GO C12 C13 SINGLE n 1.516 0.0200 1.516 0.0200 +2GO C13 C15 SINGLE n 1.516 0.0200 1.516 0.0200 +2GO C15 C16 SINGLE n 1.531 0.0135 1.531 0.0135 +2GO C3 C4 SINGLE n 1.506 0.0100 1.506 0.0100 +2GO C2 C3 DOUBLE n 1.330 0.0100 1.330 0.0100 +2GO C1 C2 SINGLE n 1.481 0.0200 1.481 0.0200 +2GO CGA O1A DOUBLE n 1.205 0.0181 1.205 0.0181 +2GO C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +2GO C3A C2A DOUBLE y 1.398 0.0134 1.398 0.0134 +2GO C4A C3A SINGLE y 1.361 0.0165 1.361 0.0165 +2GO CGA O2A SINGLE n 1.343 0.0157 1.343 0.0157 +2GO CBA CGA SINGLE n 1.502 0.0100 1.502 0.0100 +2GO C2A CAA SINGLE n 1.501 0.0100 1.501 0.0100 +2GO CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +2GO O2A C1 SINGLE n 1.447 0.0143 1.447 0.0143 +2GO C1A C2A SINGLE y 1.402 0.0200 1.402 0.0200 +2GO C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +2GO CHB C4A SINGLE n 1.393 0.0200 1.393 0.0200 +2GO C1B CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +2GO O1D CGD DOUBLE n 1.206 0.0123 1.206 0.0123 +2GO NA C4A DOUBLE y 1.350 0.0200 1.350 0.0200 +2GO O2D CED SINGLE n 1.449 0.0103 1.449 0.0103 +2GO CGD O2D SINGLE n 1.336 0.0127 1.336 0.0127 +2GO CGD CBD SINGLE n 1.469 0.0151 1.469 0.0151 +2GO C1A NA SINGLE y 1.383 0.0100 1.383 0.0100 +2GO CHA C1A DOUBLE n 1.453 0.0200 1.453 0.0200 +2GO C2B C1B SINGLE y 1.379 0.0175 1.379 0.0175 +2GO C3B C2B DOUBLE y 1.399 0.0200 1.399 0.0200 +2GO NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +2GO CBD CHA SINGLE n 1.408 0.0200 1.408 0.0200 +2GO CBD CAD DOUBLE n 1.419 0.0152 1.419 0.0152 +2GO C4D CHA SINGLE n 1.465 0.0200 1.465 0.0200 +2GO CAB OBB DOUBLE n 1.227 0.0200 1.227 0.0200 +2GO C3B CAB SINGLE n 1.466 0.0100 1.466 0.0100 +2GO C4B C3B SINGLE y 1.402 0.0197 1.402 0.0197 +2GO NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +2GO CAD OBD SINGLE n 1.341 0.0175 1.341 0.0175 +2GO CAD C3D SINGLE n 1.469 0.0200 1.469 0.0200 +2GO CAB CBB SINGLE n 1.495 0.0200 1.495 0.0200 +2GO C3D C4D DOUBLE y 1.408 0.0200 1.408 0.0200 +2GO C4D ND SINGLE y 1.328 0.0200 1.328 0.0200 +2GO CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +2GO C3D C2D SINGLE y 1.421 0.0200 1.421 0.0200 +2GO C1D ND SINGLE y 1.388 0.0200 1.388 0.0200 +2GO C1C CHC SINGLE n 1.393 0.0200 1.393 0.0200 +2GO NC C1C DOUBLE y 1.350 0.0200 1.350 0.0200 +2GO NC C4C SINGLE y 1.350 0.0200 1.350 0.0200 +2GO C2D C1D DOUBLE y 1.403 0.0200 1.403 0.0200 +2GO C1D CHD SINGLE n 1.393 0.0200 1.393 0.0200 +2GO C2D CMD SINGLE n 1.493 0.0100 1.493 0.0100 +2GO C2C C1C SINGLE y 1.361 0.0165 1.361 0.0165 +2GO CHD C4C DOUBLE n 1.393 0.0200 1.393 0.0200 +2GO C4C C3C SINGLE y 1.374 0.0147 1.374 0.0147 +2GO CAC CBC SINGLE n 1.522 0.0170 1.522 0.0170 +2GO C3C C2C DOUBLE y 1.361 0.0149 1.361 0.0149 +2GO C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +2GO C3C CAC SINGLE n 1.502 0.0103 1.502 0.0103 +2GO CED H1 SINGLE n 1.092 0.0100 0.971 0.0163 +2GO CED H2 SINGLE n 1.092 0.0100 0.971 0.0163 +2GO CED H3 SINGLE n 1.092 0.0100 0.971 0.0163 +2GO OBD H6 SINGLE n 0.966 0.0059 0.861 0.0200 +2GO CMD H7 SINGLE n 1.092 0.0100 0.972 0.0113 +2GO CMD H8 SINGLE n 1.092 0.0100 0.972 0.0113 +2GO CMD H9 SINGLE n 1.092 0.0100 0.972 0.0113 +2GO CHD H10 SINGLE n 1.085 0.0150 0.948 0.0107 +2GO CAC H11 SINGLE n 1.092 0.0100 0.985 0.0107 +2GO CAC H12 SINGLE n 1.092 0.0100 0.985 0.0107 +2GO CBC H13 SINGLE n 1.092 0.0100 0.975 0.0134 +2GO CBC H14 SINGLE n 1.092 0.0100 0.975 0.0134 +2GO CBC H15 SINGLE n 1.092 0.0100 0.975 0.0134 +2GO CMC H16 SINGLE n 1.092 0.0100 0.971 0.0135 +2GO CMC H17 SINGLE n 1.092 0.0100 0.971 0.0135 +2GO CMC H18 SINGLE n 1.092 0.0100 0.971 0.0135 +2GO CHC H19 SINGLE n 1.085 0.0150 0.948 0.0107 +2GO CBB H20 SINGLE n 1.092 0.0100 0.967 0.0175 +2GO CBB H21 SINGLE n 1.092 0.0100 0.967 0.0175 +2GO CBB H22 SINGLE n 1.092 0.0100 0.967 0.0175 +2GO CMB H23 SINGLE n 1.092 0.0100 0.971 0.0135 +2GO CMB H24 SINGLE n 1.092 0.0100 0.971 0.0135 +2GO CMB H25 SINGLE n 1.092 0.0100 0.971 0.0135 +2GO CHB H26 SINGLE n 1.085 0.0150 0.948 0.0107 +2GO CMA H27 SINGLE n 1.092 0.0100 0.971 0.0135 +2GO CMA H28 SINGLE n 1.092 0.0100 0.971 0.0135 +2GO CMA H29 SINGLE n 1.092 0.0100 0.971 0.0135 +2GO CAA H30 SINGLE n 1.092 0.0100 0.983 0.0149 +2GO CAA H31 SINGLE n 1.092 0.0100 0.983 0.0149 +2GO CBA H32 SINGLE n 1.092 0.0100 0.985 0.0125 +2GO CBA H33 SINGLE n 1.092 0.0100 0.985 0.0125 +2GO C1 H34 SINGLE n 1.092 0.0100 0.982 0.0200 +2GO C1 H35 SINGLE n 1.092 0.0100 0.982 0.0200 +2GO C2 H36 SINGLE n 1.085 0.0150 0.943 0.0155 +2GO C4 H37 SINGLE n 1.092 0.0100 0.969 0.0191 +2GO C4 H38 SINGLE n 1.092 0.0100 0.969 0.0191 +2GO C4 H39 SINGLE n 1.092 0.0100 0.969 0.0191 +2GO C5 H40 SINGLE n 1.092 0.0100 0.977 0.0121 +2GO C5 H41 SINGLE n 1.092 0.0100 0.977 0.0121 +2GO C6 H42 SINGLE n 1.092 0.0100 0.982 0.0161 +2GO C6 H43 SINGLE n 1.092 0.0100 0.982 0.0161 +2GO C7 H44 SINGLE n 1.092 0.0100 0.982 0.0111 +2GO C7 H45 SINGLE n 1.092 0.0100 0.982 0.0111 +2GO C8 H46 SINGLE n 1.092 0.0100 0.994 0.0103 +2GO C9 H47 SINGLE n 1.092 0.0100 0.972 0.0156 +2GO C9 H48 SINGLE n 1.092 0.0100 0.972 0.0156 +2GO C9 H49 SINGLE n 1.092 0.0100 0.972 0.0156 +2GO C10 H50 SINGLE n 1.092 0.0100 0.982 0.0111 +2GO C10 H51 SINGLE n 1.092 0.0100 0.982 0.0111 +2GO C11 H52 SINGLE n 1.092 0.0100 0.982 0.0163 +2GO C11 H53 SINGLE n 1.092 0.0100 0.982 0.0163 +2GO C12 H54 SINGLE n 1.092 0.0100 0.982 0.0111 +2GO C12 H55 SINGLE n 1.092 0.0100 0.982 0.0111 +2GO C13 H56 SINGLE n 1.092 0.0100 0.994 0.0103 +2GO C14 H57 SINGLE n 1.092 0.0100 0.972 0.0156 +2GO C14 H58 SINGLE n 1.092 0.0100 0.972 0.0156 +2GO C14 H59 SINGLE n 1.092 0.0100 0.972 0.0156 +2GO C15 H60 SINGLE n 1.092 0.0100 0.982 0.0111 +2GO C15 H61 SINGLE n 1.092 0.0100 0.982 0.0111 +2GO C16 H62 SINGLE n 1.092 0.0100 0.982 0.0163 +2GO C16 H63 SINGLE n 1.092 0.0100 0.982 0.0163 +2GO C17 H64 SINGLE n 1.092 0.0100 0.982 0.0111 +2GO C17 H65 SINGLE n 1.092 0.0100 0.982 0.0111 +2GO C18 H66 SINGLE n 1.092 0.0100 0.992 0.0164 +2GO C20 H67 SINGLE n 1.092 0.0100 0.972 0.0156 +2GO C20 H68 SINGLE n 1.092 0.0100 0.972 0.0156 +2GO C20 H69 SINGLE n 1.092 0.0100 0.972 0.0156 +2GO C19 H70 SINGLE n 1.092 0.0100 0.972 0.0156 +2GO C19 H71 SINGLE n 1.092 0.0100 0.972 0.0156 +2GO C19 H72 SINGLE n 1.092 0.0100 0.972 0.0156 loop_ _chem_comp_angle.comp_id @@ -317,276 +459,276 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2GO O1D CGD O2D 123.226 1.23 -2GO O1D CGD CBD 125.009 1.28 -2GO O2D CGD CBD 111.765 1.22 -2GO CED O2D CGD 115.740 1.46 -2GO O2D CED H1 109.358 1.24 -2GO O2D CED H2 109.358 1.24 -2GO O2D CED H3 109.358 1.24 -2GO H1 CED H2 109.540 2.23 -2GO H1 CED H3 109.540 2.23 -2GO H2 CED H3 109.540 2.23 -2GO CGD CBD CHA 126.081 1.97 -2GO CGD CBD CAD 126.768 3.00 -2GO CHA CBD CAD 107.152 3.00 -2GO CBD CAD OBD 126.563 3.00 -2GO CBD CAD C3D 106.873 3.00 -2GO OBD CAD C3D 126.563 3.00 -2GO CAD OBD H6 107.975 2.10 -2GO CAD C3D C4D 107.152 3.00 -2GO CAD C3D C2D 143.597 3.00 -2GO C4D C3D C2D 109.252 3.00 -2GO C3D C2D C1D 106.768 3.00 -2GO C3D C2D CMD 126.616 0.27 -2GO C1D C2D CMD 126.616 0.27 -2GO C2D CMD H7 109.471 3.00 -2GO C2D CMD H8 109.471 3.00 -2GO C2D CMD H9 109.471 3.00 -2GO H7 CMD H8 109.268 1.46 -2GO H7 CMD H9 109.268 1.46 -2GO H8 CMD H9 109.268 1.46 -2GO ND C1D C2D 106.847 2.18 -2GO ND C1D CHD 119.890 3.00 -2GO C2D C1D CHD 133.263 0.69 -2GO C1D CHD C4C 125.179 1.12 -2GO C1D CHD H10 117.411 0.58 -2GO C4C CHD H10 117.411 0.58 -2GO CHA C4D C3D 109.412 3.00 -2GO CHA C4D ND 119.056 3.00 -2GO C3D C4D ND 110.586 3.00 -2GO ZN ND C4D 121.225 3.00 -2GO ZN ND C1D 117.481 3.00 -2GO C4D ND C1D 106.548 3.00 -2GO NA ZN NB 109.471 3.00 -2GO NA ZN ND 109.471 3.00 -2GO NA ZN NC 109.471 3.00 -2GO NB ZN ND 109.471 3.00 -2GO NB ZN NC 109.471 3.00 -2GO ND ZN NC 109.471 3.00 -2GO ZN NC C1C 117.048 3.00 -2GO ZN NC C4C 117.481 3.00 -2GO C1C NC C4C 106.064 1.64 -2GO NC C4C CHD 122.488 1.90 -2GO NC C4C C3C 110.271 1.33 -2GO CHD C4C C3C 127.241 1.87 -2GO C4C C3C C2C 106.694 1.20 -2GO C4C C3C CAC 125.341 1.10 -2GO C2C C3C CAC 127.966 2.02 -2GO CBC CAC C3C 112.693 1.40 -2GO CBC CAC H11 108.933 1.31 -2GO CBC CAC H12 108.933 1.31 -2GO C3C CAC H11 109.320 1.72 -2GO C3C CAC H12 109.320 1.72 -2GO H11 CAC H12 107.576 1.91 -2GO CAC CBC H13 109.564 1.54 -2GO CAC CBC H14 109.564 1.54 -2GO CAC CBC H15 109.564 1.54 -2GO H13 CBC H14 109.338 1.56 -2GO H13 CBC H15 109.338 1.56 -2GO H14 CBC H15 109.338 1.56 -2GO C1C C2C C3C 106.908 1.63 -2GO C1C C2C CMC 126.300 2.60 -2GO C3C C2C CMC 126.792 2.46 -2GO C2C CMC H16 109.504 0.31 -2GO C2C CMC H17 109.504 0.31 -2GO C2C CMC H18 109.504 0.31 -2GO H16 CMC H17 109.268 1.46 -2GO H16 CMC H18 109.268 1.46 -2GO H17 CMC H18 109.268 1.46 -2GO CHC C1C NC 122.055 1.90 -2GO CHC C1C C2C 127.882 1.10 -2GO NC C1C C2C 110.063 2.94 -2GO C4B CHC C1C 124.746 1.12 -2GO C4B CHC H19 117.627 0.58 -2GO C1C CHC H19 117.627 0.58 -2GO C1B NB ZN 117.048 3.00 -2GO C1B NB C4B 105.631 1.64 -2GO ZN NB C4B 117.048 3.00 -2GO C3B C4B NB 110.888 3.00 -2GO C3B C4B CHC 127.057 3.00 -2GO NB C4B CHC 122.055 1.90 -2GO C2B C3B CAB 126.733 3.00 -2GO C2B C3B C4B 107.055 0.51 -2GO CAB C3B C4B 126.212 3.00 -2GO OBB CAB C3B 120.920 2.04 -2GO OBB CAB CBB 119.389 1.57 -2GO C3B CAB CBB 119.691 1.50 -2GO CAB CBB H20 109.499 0.24 -2GO CAB CBB H21 109.499 0.24 -2GO CAB CBB H22 109.499 0.24 -2GO H20 CBB H21 109.348 1.73 -2GO H20 CBB H22 109.348 1.73 -2GO H21 CBB H22 109.348 1.73 -2GO CMB C2B C1B 125.488 2.60 -2GO CMB C2B C3B 127.716 1.91 -2GO C1B C2B C3B 106.795 0.36 -2GO C2B CMB H23 109.504 0.31 -2GO C2B CMB H24 109.504 0.31 -2GO C2B CMB H25 109.504 0.31 -2GO H23 CMB H24 109.268 1.46 -2GO H23 CMB H25 109.268 1.46 -2GO H24 CMB H25 109.268 1.46 -2GO CHB C1B C2B 128.315 1.10 -2GO CHB C1B NB 122.055 1.90 -2GO C2B C1B NB 109.630 2.94 -2GO C4A CHB C1B 124.746 1.12 -2GO C4A CHB H26 117.627 0.58 -2GO C1B CHB H26 117.627 0.58 -2GO C1A CHA CBD 131.965 3.00 -2GO C1A CHA C4D 118.623 3.00 -2GO CBD CHA C4D 109.412 3.00 -2GO C2A C1A NA 109.083 2.41 -2GO C2A C1A CHA 132.272 3.00 -2GO NA C1A CHA 118.645 3.00 -2GO C4A NA C1A 107.088 0.31 -2GO C4A NA ZN 117.048 3.00 -2GO C1A NA ZN 121.225 3.00 -2GO C3A C4A CHB 128.028 1.10 -2GO C3A C4A NA 109.917 2.94 -2GO CHB C4A NA 122.055 1.90 -2GO CMA C3A C2A 126.865 2.46 -2GO CMA C3A C4A 126.373 2.60 -2GO C2A C3A C4A 106.762 1.63 -2GO C3A CMA H27 109.504 0.31 -2GO C3A CMA H28 109.504 0.31 -2GO C3A CMA H29 109.504 0.31 -2GO H27 CMA H28 109.268 1.46 -2GO H27 CMA H29 109.268 1.46 -2GO H28 CMA H29 109.268 1.46 -2GO C3A C2A CAA 127.765 0.89 -2GO C3A C2A C1A 107.150 0.44 -2GO CAA C2A C1A 125.084 1.44 -2GO C2A CAA CBA 113.577 0.19 -2GO C2A CAA H30 108.929 0.59 -2GO C2A CAA H31 108.929 0.59 -2GO CBA CAA H30 109.002 1.44 -2GO CBA CAA H31 109.002 1.44 -2GO H30 CAA H31 107.813 0.92 -2GO CGA CBA CAA 114.747 1.87 -2GO CGA CBA H32 108.922 1.10 -2GO CGA CBA H33 108.922 1.10 -2GO CAA CBA H32 108.801 1.64 -2GO CAA CBA H33 108.801 1.64 -2GO H32 CBA H33 107.724 1.61 -2GO O1A CGA O2A 123.290 1.65 -2GO O1A CGA CBA 124.915 2.08 -2GO O2A CGA CBA 111.796 2.22 -2GO CGA O2A C1 115.948 1.95 -2GO C2 C1 O2A 109.255 2.66 -2GO C2 C1 H34 110.139 0.75 -2GO C2 C1 H35 110.139 0.75 -2GO O2A C1 H34 109.840 0.55 -2GO O2A C1 H35 109.840 0.55 -2GO H34 C1 H35 108.437 1.83 -2GO C3 C2 C1 126.647 1.21 -2GO C3 C2 H36 116.554 0.82 -2GO C1 C2 H36 116.799 1.25 -2GO C5 C3 C4 115.259 0.97 -2GO C5 C3 C2 121.588 1.98 -2GO C4 C3 C2 123.153 1.79 -2GO C3 C4 H37 109.558 0.56 -2GO C3 C4 H38 109.558 0.56 -2GO C3 C4 H39 109.558 0.56 -2GO H37 C4 H38 109.299 1.45 -2GO H37 C4 H39 109.299 1.45 -2GO H38 C4 H39 109.299 1.45 -2GO C6 C5 C3 114.409 2.07 -2GO C6 C5 H40 108.793 0.68 -2GO C6 C5 H41 108.793 0.68 -2GO C3 C5 H40 108.746 0.68 -2GO C3 C5 H41 108.746 0.68 -2GO H40 C5 H41 107.763 1.37 -2GO C5 C6 C7 112.852 3.00 -2GO C5 C6 H42 108.748 0.82 -2GO C5 C6 H43 108.748 0.82 -2GO C7 C6 H42 108.542 1.41 -2GO C7 C6 H43 108.542 1.41 -2GO H42 C6 H43 107.745 1.36 -2GO C6 C7 C8 114.569 1.72 -2GO C6 C7 H44 108.395 1.00 -2GO C6 C7 H45 108.395 1.00 -2GO C8 C7 H44 108.532 0.55 -2GO C8 C7 H45 108.532 0.55 -2GO H44 C7 H45 107.701 0.89 -2GO C9 C8 C7 111.024 0.83 -2GO C9 C8 C10 111.024 0.83 -2GO C9 C8 H46 108.166 1.82 -2GO C7 C8 C10 112.276 2.44 -2GO C7 C8 H46 107.251 1.95 -2GO C10 C8 H46 107.251 1.95 -2GO C8 C9 H47 109.534 0.84 -2GO C8 C9 H48 109.534 0.84 -2GO C8 C9 H49 109.534 0.84 -2GO H47 C9 H48 109.300 1.49 -2GO H47 C9 H49 109.300 1.49 -2GO H48 C9 H49 109.300 1.49 -2GO C8 C10 C11 114.569 1.72 -2GO C8 C10 H50 108.532 0.55 -2GO C8 C10 H51 108.532 0.55 -2GO C11 C10 H50 108.395 1.00 -2GO C11 C10 H51 108.395 1.00 -2GO H50 C10 H51 107.701 0.89 -2GO C10 C11 C12 113.208 1.45 -2GO C10 C11 H52 108.542 1.41 -2GO C10 C11 H53 108.542 1.41 -2GO C12 C11 H52 108.542 1.41 -2GO C12 C11 H53 108.542 1.41 -2GO H52 C11 H53 107.745 1.36 -2GO C11 C12 C13 114.569 1.72 -2GO C11 C12 H54 108.395 1.00 -2GO C11 C12 H55 108.395 1.00 -2GO C13 C12 H54 108.532 0.55 -2GO C13 C12 H55 108.532 0.55 -2GO H54 C12 H55 107.701 0.89 -2GO C14 C13 C12 111.024 0.83 -2GO C14 C13 C15 111.024 0.83 -2GO C14 C13 H56 108.166 1.82 -2GO C12 C13 C15 112.276 2.44 -2GO C12 C13 H56 107.251 1.95 -2GO C15 C13 H56 107.251 1.95 -2GO C13 C14 H57 109.534 0.84 -2GO C13 C14 H58 109.534 0.84 -2GO C13 C14 H59 109.534 0.84 -2GO H57 C14 H58 109.300 1.49 -2GO H57 C14 H59 109.300 1.49 -2GO H58 C14 H59 109.300 1.49 -2GO C13 C15 C16 114.569 1.72 -2GO C13 C15 H60 108.532 0.55 -2GO C13 C15 H61 108.532 0.55 -2GO C16 C15 H60 108.395 1.00 -2GO C16 C15 H61 108.395 1.00 -2GO H60 C15 H61 107.701 0.89 -2GO C17 C16 C15 113.208 1.45 -2GO C17 C16 H62 108.542 1.41 -2GO C17 C16 H63 108.542 1.41 -2GO C15 C16 H62 108.542 1.41 -2GO C15 C16 H63 108.542 1.41 -2GO H62 C16 H63 107.745 1.36 -2GO C18 C17 C16 115.754 1.35 -2GO C18 C17 H64 108.369 0.75 -2GO C18 C17 H65 108.369 0.75 -2GO C16 C17 H64 108.395 1.00 -2GO C16 C17 H65 108.395 1.00 -2GO H64 C17 H65 107.701 0.89 -2GO C19 C18 C20 110.499 2.07 -2GO C19 C18 C17 111.491 2.05 -2GO C19 C18 H66 107.911 2.01 -2GO C20 C18 C17 111.491 2.05 -2GO C20 C18 H66 107.911 2.01 -2GO C17 C18 H66 107.857 1.78 -2GO C18 C20 H67 109.485 0.79 -2GO C18 C20 H68 109.485 0.79 -2GO C18 C20 H69 109.485 0.79 -2GO H67 C20 H68 109.300 1.49 -2GO H67 C20 H69 109.300 1.49 -2GO H68 C20 H69 109.300 1.49 -2GO C18 C19 H70 109.485 0.79 -2GO C18 C19 H71 109.485 0.79 -2GO C18 C19 H72 109.485 0.79 -2GO H70 C19 H71 109.300 1.49 -2GO H70 C19 H72 109.300 1.49 -2GO H71 C19 H72 109.300 1.49 +2GO ZN NA C4A 126.7500 5.0 +2GO ZN NA C1A 126.7500 5.0 +2GO ZN NB C1B 127.1020 5.0 +2GO ZN NB C4B 127.1020 5.0 +2GO ZN ND C4D 127.2065 5.0 +2GO ZN ND C1D 127.2065 5.0 +2GO ZN NC C1C 127.3755 5.0 +2GO ZN NC C4C 127.3755 5.0 +2GO O1D CGD O2D 123.308 1.91 +2GO O1D CGD CBD 124.962 1.94 +2GO O2D CGD CBD 111.731 1.50 +2GO CED O2D CGD 115.775 1.50 +2GO O2D CED H1 109.385 1.50 +2GO O2D CED H2 109.385 1.50 +2GO O2D CED H3 109.385 1.50 +2GO H1 CED H2 109.526 2.98 +2GO H1 CED H3 109.526 2.98 +2GO H2 CED H3 109.526 2.98 +2GO CGD CBD CHA 127.636 3.00 +2GO CGD CBD CAD 124.594 3.00 +2GO CHA CBD CAD 107.770 3.00 +2GO CBD CAD OBD 128.543 3.00 +2GO CBD CAD C3D 107.714 3.00 +2GO OBD CAD C3D 123.744 3.00 +2GO CAD OBD H6 109.794 3.00 +2GO CAD C3D C4D 107.818 1.50 +2GO CAD C3D C2D 143.829 3.00 +2GO C4D C3D C2D 108.353 3.00 +2GO C3D C2D C1D 107.874 3.00 +2GO C3D C2D CMD 125.941 2.54 +2GO C1D C2D CMD 126.185 3.00 +2GO C2D CMD H7 109.553 1.50 +2GO C2D CMD H8 109.553 1.50 +2GO C2D CMD H9 109.553 1.50 +2GO H7 CMD H8 109.464 1.50 +2GO H7 CMD H9 109.464 1.50 +2GO H8 CMD H9 109.464 1.50 +2GO ND C1D C2D 109.276 1.50 +2GO ND C1D CHD 122.485 3.00 +2GO C2D C1D CHD 128.239 3.00 +2GO C1D CHD C4C 124.237 3.00 +2GO C1D CHD H10 117.882 3.00 +2GO C4C CHD H10 117.882 3.00 +2GO CHA C4D C3D 108.984 1.50 +2GO CHA C4D ND 142.106 3.00 +2GO C3D C4D ND 108.910 3.00 +2GO C4D ND C1D 105.587 1.50 +2GO C1C NC C4C 105.249 3.00 +2GO NC C4C CHD 122.751 3.00 +2GO NC C4C C3C 108.743 1.50 +2GO CHD C4C C3C 128.506 3.00 +2GO C4C C3C C2C 108.632 3.00 +2GO C4C C3C CAC 125.476 3.00 +2GO C2C C3C CAC 125.891 1.50 +2GO CBC CAC C3C 112.705 1.50 +2GO CBC CAC H11 108.996 1.50 +2GO CBC CAC H12 108.996 1.50 +2GO C3C CAC H11 109.068 1.50 +2GO C3C CAC H12 109.068 1.50 +2GO H11 CAC H12 107.849 1.50 +2GO CAC CBC H13 109.532 1.50 +2GO CAC CBC H14 109.532 1.50 +2GO CAC CBC H15 109.532 1.50 +2GO H13 CBC H14 109.323 2.47 +2GO H13 CBC H15 109.323 2.47 +2GO H14 CBC H15 109.323 2.47 +2GO C1C C2C C3C 108.632 3.00 +2GO C1C C2C CMC 126.624 1.50 +2GO C3C C2C CMC 124.744 3.00 +2GO C2C CMC H16 109.572 1.50 +2GO C2C CMC H17 109.572 1.50 +2GO C2C CMC H18 109.572 1.50 +2GO H16 CMC H17 109.322 1.87 +2GO H16 CMC H18 109.322 1.87 +2GO H17 CMC H18 109.322 1.87 +2GO CHC C1C NC 122.751 3.00 +2GO CHC C1C C2C 128.506 3.00 +2GO NC C1C C2C 108.743 1.50 +2GO C4B CHC C1C 124.237 3.00 +2GO C4B CHC H19 117.882 3.00 +2GO C1C CHC H19 117.882 3.00 +2GO C1B NB C4B 105.796 3.00 +2GO C3B C4B NB 109.294 2.29 +2GO C3B C4B CHC 128.949 3.00 +2GO NB C4B CHC 121.757 3.00 +2GO C2B C3B CAB 128.774 3.00 +2GO C2B C3B C4B 107.432 3.00 +2GO CAB C3B C4B 123.794 3.00 +2GO OBB CAB C3B 120.779 1.85 +2GO OBB CAB CBB 119.517 1.72 +2GO C3B CAB CBB 119.704 1.52 +2GO CAB CBB H20 109.479 1.50 +2GO CAB CBB H21 109.479 1.50 +2GO CAB CBB H22 109.479 1.50 +2GO H20 CBB H21 109.388 2.41 +2GO H20 CBB H22 109.388 2.41 +2GO H21 CBB H22 109.388 2.41 +2GO CMB C2B C1B 125.622 1.50 +2GO CMB C2B C3B 126.192 1.55 +2GO C1B C2B C3B 108.186 3.00 +2GO C2B CMB H23 109.572 1.50 +2GO C2B CMB H24 109.572 1.50 +2GO C2B CMB H25 109.572 1.50 +2GO H23 CMB H24 109.322 1.87 +2GO H23 CMB H25 109.322 1.87 +2GO H24 CMB H25 109.322 1.87 +2GO CHB C1B C2B 128.232 3.00 +2GO CHB C1B NB 122.477 3.00 +2GO C2B C1B NB 109.291 1.50 +2GO C4A CHB C1B 124.237 3.00 +2GO C4A CHB H26 117.882 3.00 +2GO C1B CHB H26 117.882 3.00 +2GO C1A CHA CBD 127.784 3.00 +2GO C1A CHA C4D 124.502 3.00 +2GO CBD CHA C4D 107.714 3.00 +2GO C2A C1A NA 108.803 1.50 +2GO C2A C1A CHA 129.452 3.00 +2GO NA C1A CHA 121.745 2.86 +2GO C4A NA C1A 106.500 1.50 +2GO C3A C4A CHB 128.248 3.00 +2GO C3A C4A NA 109.259 1.50 +2GO CHB C4A NA 122.493 3.00 +2GO CMA C3A C2A 124.626 2.45 +2GO CMA C3A C4A 127.805 1.50 +2GO C2A C3A C4A 107.569 3.00 +2GO C3A CMA H27 109.572 1.50 +2GO C3A CMA H28 109.572 1.50 +2GO C3A CMA H29 109.572 1.50 +2GO H27 CMA H28 109.322 1.87 +2GO H27 CMA H29 109.322 1.87 +2GO H28 CMA H29 109.322 1.87 +2GO C3A C2A CAA 126.743 3.00 +2GO C3A C2A C1A 107.869 3.00 +2GO CAA C2A C1A 125.388 3.00 +2GO C2A CAA CBA 114.394 2.00 +2GO C2A CAA H30 109.035 1.50 +2GO C2A CAA H31 109.035 1.50 +2GO CBA CAA H30 108.631 1.50 +2GO CBA CAA H31 108.631 1.50 +2GO H30 CAA H31 107.419 2.31 +2GO CGA CBA CAA 113.785 2.65 +2GO CGA CBA H32 109.053 1.50 +2GO CGA CBA H33 109.053 1.50 +2GO CAA CBA H32 108.790 1.50 +2GO CAA CBA H33 108.790 1.50 +2GO H32 CBA H33 107.505 1.50 +2GO O1A CGA O2A 123.065 1.56 +2GO O1A CGA CBA 125.323 1.50 +2GO O2A CGA CBA 111.612 3.00 +2GO CGA O2A C1 116.186 3.00 +2GO C2 C1 O2A 109.743 3.00 +2GO C2 C1 H34 109.744 1.70 +2GO C2 C1 H35 109.744 1.70 +2GO O2A C1 H34 109.337 1.50 +2GO O2A C1 H35 109.337 1.50 +2GO H34 C1 H35 108.530 1.50 +2GO C3 C2 C1 126.687 1.50 +2GO C3 C2 H36 116.454 1.50 +2GO C1 C2 H36 116.859 3.00 +2GO C5 C3 C4 115.400 1.50 +2GO C5 C3 C2 121.464 3.00 +2GO C4 C3 C2 123.136 3.00 +2GO C3 C4 H37 109.593 1.50 +2GO C3 C4 H38 109.593 1.50 +2GO C3 C4 H39 109.593 1.50 +2GO H37 C4 H38 109.310 2.16 +2GO H37 C4 H39 109.310 2.16 +2GO H38 C4 H39 109.310 2.16 +2GO C6 C5 C3 113.665 2.18 +2GO C6 C5 H40 108.443 1.50 +2GO C6 C5 H41 108.443 1.50 +2GO C3 C5 H40 108.787 1.50 +2GO C3 C5 H41 108.787 1.50 +2GO H40 C5 H41 107.670 1.50 +2GO C5 C6 C7 113.945 2.56 +2GO C5 C6 H42 108.455 2.25 +2GO C5 C6 H43 108.455 2.25 +2GO C7 C6 H42 108.686 1.50 +2GO C7 C6 H43 108.686 1.50 +2GO H42 C6 H43 107.566 1.82 +2GO C6 C7 C8 113.555 1.50 +2GO C6 C7 H44 108.411 1.50 +2GO C6 C7 H45 108.411 1.50 +2GO C8 C7 H44 108.535 1.50 +2GO C8 C7 H45 108.535 1.50 +2GO H44 C7 H45 107.516 1.50 +2GO C9 C8 C7 111.582 1.50 +2GO C9 C8 C10 111.582 1.50 +2GO C9 C8 H46 108.047 1.59 +2GO C7 C8 C10 112.181 3.00 +2GO C7 C8 H46 106.964 2.50 +2GO C10 C8 H46 106.964 2.50 +2GO C8 C9 H47 109.709 1.50 +2GO C8 C9 H48 109.709 1.50 +2GO C8 C9 H49 109.709 1.50 +2GO H47 C9 H48 109.390 1.50 +2GO H47 C9 H49 109.390 1.50 +2GO H48 C9 H49 109.390 1.50 +2GO C8 C10 C11 113.555 1.50 +2GO C8 C10 H50 108.535 1.50 +2GO C8 C10 H51 108.535 1.50 +2GO C11 C10 H50 108.411 1.50 +2GO C11 C10 H51 108.411 1.50 +2GO H50 C10 H51 107.516 1.50 +2GO C10 C11 C12 114.412 3.00 +2GO C10 C11 H52 108.686 1.50 +2GO C10 C11 H53 108.686 1.50 +2GO C12 C11 H52 108.686 1.50 +2GO C12 C11 H53 108.686 1.50 +2GO H52 C11 H53 107.566 1.82 +2GO C11 C12 C13 113.555 1.50 +2GO C11 C12 H54 108.411 1.50 +2GO C11 C12 H55 108.411 1.50 +2GO C13 C12 H54 108.535 1.50 +2GO C13 C12 H55 108.535 1.50 +2GO H54 C12 H55 107.516 1.50 +2GO C14 C13 C12 111.582 1.50 +2GO C14 C13 C15 111.582 1.50 +2GO C14 C13 H56 108.047 1.59 +2GO C12 C13 C15 112.181 3.00 +2GO C12 C13 H56 106.964 2.50 +2GO C15 C13 H56 106.964 2.50 +2GO C13 C14 H57 109.709 1.50 +2GO C13 C14 H58 109.709 1.50 +2GO C13 C14 H59 109.709 1.50 +2GO H57 C14 H58 109.390 1.50 +2GO H57 C14 H59 109.390 1.50 +2GO H58 C14 H59 109.390 1.50 +2GO C13 C15 C16 113.555 1.50 +2GO C13 C15 H60 108.535 1.50 +2GO C13 C15 H61 108.535 1.50 +2GO C16 C15 H60 108.411 1.50 +2GO C16 C15 H61 108.411 1.50 +2GO H60 C15 H61 107.516 1.50 +2GO C17 C16 C15 114.412 3.00 +2GO C17 C16 H62 108.686 1.50 +2GO C17 C16 H63 108.686 1.50 +2GO C15 C16 H62 108.686 1.50 +2GO C15 C16 H63 108.686 1.50 +2GO H62 C16 H63 107.566 1.82 +2GO C18 C17 C16 115.401 1.50 +2GO C18 C17 H64 108.450 1.50 +2GO C18 C17 H65 108.450 1.50 +2GO C16 C17 H64 108.411 1.50 +2GO C16 C17 H65 108.411 1.50 +2GO H64 C17 H65 107.516 1.50 +2GO C19 C18 C20 110.647 1.82 +2GO C19 C18 C17 111.499 3.00 +2GO C19 C18 H66 107.962 1.81 +2GO C20 C18 C17 111.499 3.00 +2GO C20 C18 H66 107.962 1.81 +2GO C17 C18 H66 107.743 1.50 +2GO C18 C20 H67 109.527 1.50 +2GO C18 C20 H68 109.527 1.50 +2GO C18 C20 H69 109.527 1.50 +2GO H67 C20 H68 109.390 1.50 +2GO H67 C20 H69 109.390 1.50 +2GO H68 C20 H69 109.390 1.50 +2GO C18 C19 H70 109.527 1.50 +2GO C18 C19 H71 109.527 1.50 +2GO C18 C19 H72 109.527 1.50 +2GO H70 C19 H71 109.390 1.50 +2GO H70 C19 H72 109.390 1.50 +2GO H71 C19 H72 109.390 1.50 +2GO ND ZN NC 88.06 3.41 +2GO ND ZN NB 159.23 7.01 +2GO ND ZN NA 88.06 3.41 +2GO NC ZN NB 88.06 3.41 +2GO NC ZN NA 159.23 7.01 +2GO NB ZN NA 88.06 3.41 loop_ _chem_comp_tor.comp_id @@ -598,485 +740,226 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2GO P_sp2_sp2_1 NA C1A C2A C3A 0.000 10.00 2 -2GO P_sp2_sp2_2 NA C1A C2A CAA 180.000 10.00 2 -2GO P_sp2_sp2_3 CHA C1A C2A C3A 180.000 10.00 2 -2GO P_sp2_sp2_4 CHA C1A C2A CAA 0.000 10.00 2 -2GO P_sp2_sp2_5 C1A C2A C3A C4A 0.000 10.00 2 -2GO P_sp2_sp2_6 C1A C2A C3A CMA 180.000 10.00 2 -2GO P_sp2_sp2_7 CAA C2A C3A C4A 180.000 10.00 2 -2GO P_sp2_sp2_8 CAA C2A C3A CMA 0.000 10.00 2 -2GO P_sp2_sp2_9 C2A C3A C4A NA 0.000 10.00 2 -2GO P_sp2_sp2_10 C2A C3A C4A CHB 180.000 10.00 2 -2GO P_sp2_sp2_11 CMA C3A C4A NA 180.000 10.00 2 -2GO P_sp2_sp2_12 CMA C3A C4A CHB 0.000 10.00 2 -2GO P_sp2_sp2_13 C3A C4A NA C1A 0.000 10.00 2 -2GO sp2_sp2_1 C3A C4A NA ZN 180.000 5.00 2 -2GO P_sp2_sp2_14 CHB C4A NA C1A 180.000 10.00 2 -2GO sp2_sp2_2 CHB C4A NA ZN 0.000 5.00 2 -2GO P_sp2_sp2_15 C3D C4D CHA CBD 0.000 10.00 2 -2GO P_sp2_sp2_16 C3D C4D CHA C1A 180.000 10.00 2 -2GO P_sp2_sp2_17 ND C4D CHA CBD 180.000 10.00 2 -2GO P_sp2_sp2_18 ND C4D CHA C1A 0.000 10.00 2 -2GO sp2_sp2_3 NA C1A CHA C4D 0.000 5.00 2 -2GO sp2_sp2_4 NA C1A CHA CBD 180.000 5.00 2 -2GO sp2_sp2_5 C2A C1A CHA C4D 180.000 5.00 2 -2GO sp2_sp2_6 C2A C1A CHA CBD 0.000 5.00 2 -2GO P_sp2_sp2_19 C2A C1A NA C4A 0.000 10.00 2 -2GO sp2_sp2_7 C2A C1A NA ZN 180.000 5.00 2 -2GO P_sp2_sp2_20 CHA C1A NA C4A 180.000 10.00 2 -2GO sp2_sp2_8 CHA C1A NA ZN 0.000 5.00 2 -2GO other_tor_1 NB ZN NA C4A 0.000 10.00 1 -2GO other_tor_2 NB ZN NA C1A 180.000 10.00 1 -2GO other_tor_3 NA ZN ND C4D 0.000 10.00 1 -2GO other_tor_4 NA ZN ND C1D 180.000 10.00 1 -2GO sp2_sp2_9 CHB C1B NB ZN 0.000 5.00 2 -2GO P_sp2_sp2_21 CHB C1B NB C4B 180.000 10.00 2 -2GO sp2_sp2_10 C2B C1B NB ZN 180.000 5.00 2 -2GO P_sp2_sp2_22 C2B C1B NB C4B 0.000 10.00 2 -2GO P_sp2_sp2_23 NB C1B C2B C3B 0.000 10.00 2 -2GO P_sp2_sp2_24 NB C1B C2B CMB 180.000 10.00 2 -2GO P_sp2_sp2_25 CHB C1B C2B C3B 180.000 10.00 2 -2GO P_sp2_sp2_26 CHB C1B C2B CMB 0.000 10.00 2 -2GO P_sp2_sp2_27 C1B C2B C3B C4B 0.000 10.00 2 -2GO P_sp2_sp2_28 C1B C2B C3B CAB 180.000 10.00 2 -2GO P_sp2_sp2_29 CMB C2B C3B C4B 180.000 10.00 2 -2GO P_sp2_sp2_30 CMB C2B C3B CAB 0.000 10.00 2 -2GO P_sp2_sp2_31 C2B C3B C4B NB 0.000 10.00 2 -2GO P_sp2_sp2_32 C2B C3B C4B CHC 180.000 10.00 2 -2GO P_sp2_sp2_33 CAB C3B C4B NB 180.000 10.00 2 -2GO P_sp2_sp2_34 CAB C3B C4B CHC 0.000 10.00 2 -2GO other_tor_5 NB ZN NA C4A 0.000 10.00 1 -2GO other_tor_6 NB ZN NA C1A 180.000 10.00 1 -2GO P_sp2_sp2_35 C3A C4A NA C1A 0.000 10.00 2 -2GO sp2_sp2_11 C3A C4A NA ZN 180.000 5.00 2 -2GO P_sp2_sp2_36 CHB C4A NA C1A 180.000 10.00 2 -2GO sp2_sp2_12 CHB C4A NA ZN 0.000 5.00 2 -2GO sp2_sp2_13 NA C4A CHB C1B 0.000 5.00 2 -2GO sp2_sp2_14 NA C4A CHB H26 180.000 5.00 2 -2GO sp2_sp2_15 C3A C4A CHB C1B 180.000 5.00 2 -2GO sp2_sp2_16 C3A C4A CHB H26 0.000 5.00 2 -2GO sp2_sp2_17 NB C1B CHB C4A 0.000 5.00 2 -2GO sp2_sp2_18 NB C1B CHB H26 180.000 5.00 2 -2GO sp2_sp2_19 C2B C1B CHB C4A 180.000 5.00 2 -2GO sp2_sp2_20 C2B C1B CHB H26 0.000 5.00 2 -2GO sp2_sp2_21 CHB C1B NB ZN 0.000 5.00 2 -2GO P_sp2_sp2_37 CHB C1B NB C4B 180.000 10.00 2 -2GO sp2_sp2_22 C2B C1B NB ZN 180.000 5.00 2 -2GO P_sp2_sp2_38 C2B C1B NB C4B 0.000 10.00 2 -2GO sp2_sp2_23 CHC C1C NC ZN 0.000 5.00 2 -2GO P_sp2_sp2_39 CHC C1C NC C4C 180.000 10.00 2 -2GO sp2_sp2_24 C2C C1C NC ZN 180.000 5.00 2 -2GO P_sp2_sp2_40 C2C C1C NC C4C 0.000 10.00 2 -2GO P_sp2_sp2_41 NC C1C C2C C3C 0.000 10.00 2 -2GO P_sp2_sp2_42 NC C1C C2C CMC 180.000 10.00 2 -2GO P_sp2_sp2_43 CHC C1C C2C C3C 180.000 10.00 2 -2GO P_sp2_sp2_44 CHC C1C C2C CMC 0.000 10.00 2 -2GO P_sp2_sp2_45 C1C C2C C3C C4C 0.000 10.00 2 -2GO P_sp2_sp2_46 C1C C2C C3C CAC 180.000 10.00 2 -2GO P_sp2_sp2_47 CMC C2C C3C C4C 180.000 10.00 2 -2GO P_sp2_sp2_48 CMC C2C C3C CAC 0.000 10.00 2 -2GO P_sp2_sp2_49 C2C C3C C4C NC 0.000 10.00 2 -2GO P_sp2_sp2_50 C2C C3C C4C CHD 180.000 10.00 2 -2GO P_sp2_sp2_51 CAC C3C C4C NC 180.000 10.00 2 -2GO P_sp2_sp2_52 CAC C3C C4C CHD 0.000 10.00 2 -2GO other_tor_7 NA ZN NB C1B 0.000 10.00 1 -2GO other_tor_8 NA ZN NB C4B 180.000 10.00 1 -2GO P_sp2_sp2_53 C3B C4B NB C1B 0.000 10.00 2 -2GO sp2_sp2_25 C3B C4B NB ZN 180.000 5.00 2 -2GO P_sp2_sp2_54 CHC C4B NB C1B 180.000 10.00 2 -2GO sp2_sp2_26 CHC C4B NB ZN 0.000 5.00 2 -2GO sp2_sp2_27 NB C4B CHC C1C 0.000 5.00 2 -2GO sp2_sp2_28 NB C4B CHC H19 180.000 5.00 2 -2GO sp2_sp2_29 C3B C4B CHC C1C 180.000 5.00 2 -2GO sp2_sp2_30 C3B C4B CHC H19 0.000 5.00 2 -2GO sp2_sp2_31 NC C1C CHC C4B 0.000 5.00 2 -2GO sp2_sp2_32 NC C1C CHC H19 180.000 5.00 2 -2GO sp2_sp2_33 C2C C1C CHC C4B 180.000 5.00 2 -2GO sp2_sp2_34 C2C C1C CHC H19 0.000 5.00 2 -2GO sp2_sp2_35 CHC C1C NC ZN 0.000 5.00 2 -2GO P_sp2_sp2_55 CHC C1C NC C4C 180.000 10.00 2 -2GO sp2_sp2_36 C2C C1C NC ZN 180.000 5.00 2 -2GO P_sp2_sp2_56 C2C C1C NC C4C 0.000 10.00 2 -2GO P_sp2_sp2_57 CAD C3D C4D CHA 0.000 10.00 2 -2GO P_sp2_sp2_58 CAD C3D C4D ND 180.000 10.00 2 -2GO P_sp2_sp2_59 C2D C3D C4D CHA 180.000 10.00 2 -2GO P_sp2_sp2_60 C2D C3D C4D ND 0.000 10.00 2 -2GO sp2_sp2_37 CHA C4D ND ZN 0.000 5.00 2 -2GO P_sp2_sp2_61 CHA C4D ND C1D 180.000 10.00 2 -2GO sp2_sp2_38 C3D C4D ND ZN 180.000 5.00 2 -2GO P_sp2_sp2_62 C3D C4D ND C1D 0.000 10.00 2 -2GO P_sp2_sp2_63 C2D C1D ND C4D 0.000 10.00 2 -2GO sp2_sp2_39 C2D C1D ND ZN 180.000 5.00 2 -2GO P_sp2_sp2_64 CHD C1D ND C4D 180.000 10.00 2 -2GO sp2_sp2_40 CHD C1D ND ZN 0.000 5.00 2 -2GO P_sp2_sp2_65 ND C1D C2D C3D 0.000 10.00 2 -2GO P_sp2_sp2_66 ND C1D C2D CMD 180.000 10.00 2 -2GO P_sp2_sp2_67 CHD C1D C2D C3D 180.000 10.00 2 -2GO P_sp2_sp2_68 CHD C1D C2D CMD 0.000 10.00 2 -2GO P_sp2_sp2_69 C2D C1D ND C4D 0.000 10.00 2 -2GO sp2_sp2_41 C2D C1D ND ZN 180.000 5.00 2 -2GO P_sp2_sp2_70 CHD C1D ND C4D 180.000 10.00 2 -2GO sp2_sp2_42 CHD C1D ND ZN 0.000 5.00 2 -2GO other_tor_9 NA ZN ND C4D 0.000 10.00 1 -2GO other_tor_10 NA ZN ND C1D 180.000 10.00 1 -2GO other_tor_11 NA ZN NC C1C 90.000 10.00 1 -2GO other_tor_12 NA ZN NC C4C -90.000 10.00 1 -2GO sp2_sp2_43 CHD C4C NC ZN 0.000 5.00 2 -2GO P_sp2_sp2_71 CHD C4C NC C1C 180.000 10.00 2 -2GO sp2_sp2_44 C3C C4C NC ZN 180.000 5.00 2 -2GO P_sp2_sp2_72 C3C C4C NC C1C 0.000 10.00 2 -2GO sp2_sp2_45 NC C4C CHD C1D 0.000 5.00 2 -2GO sp2_sp2_46 NC C4C CHD H10 180.000 5.00 2 -2GO sp2_sp2_47 C3C C4C CHD C1D 180.000 5.00 2 -2GO sp2_sp2_48 C3C C4C CHD H10 0.000 5.00 2 -2GO P_sp2_sp2_73 CAD CBD CHA C4D 0.000 10.00 2 -2GO P_sp2_sp2_74 CAD CBD CHA C1A 180.000 10.00 2 -2GO P_sp2_sp2_75 CGD CBD CHA C4D 180.000 10.00 2 -2GO P_sp2_sp2_76 CGD CBD CHA C1A 0.000 10.00 2 -2GO P_sp2_sp2_77 C3D C4D CHA CBD 0.000 10.00 2 -2GO P_sp2_sp2_78 C3D C4D CHA C1A 180.000 10.00 2 -2GO P_sp2_sp2_79 ND C4D CHA CBD 180.000 10.00 2 -2GO P_sp2_sp2_80 ND C4D CHA C1A 0.000 10.00 2 -2GO P_sp2_sp2_81 CAD C3D C4D CHA 0.000 10.00 2 -2GO P_sp2_sp2_82 CAD C3D C4D ND 180.000 10.00 2 -2GO P_sp2_sp2_83 C2D C3D C4D CHA 180.000 10.00 2 -2GO P_sp2_sp2_84 C2D C3D C4D ND 0.000 10.00 2 -2GO P_sp2_sp2_85 C4D C3D CAD CBD 0.000 10.00 2 -2GO P_sp2_sp2_86 C4D C3D CAD OBD 180.000 10.00 2 -2GO P_sp2_sp2_87 C2D C3D CAD CBD 180.000 10.00 2 -2GO P_sp2_sp2_88 C2D C3D CAD OBD 0.000 10.00 2 -2GO sp3_sp3_1 C20 C18 C19 H70 180.000 10.00 3 -2GO sp3_sp3_2 C20 C18 C19 H71 -60.000 10.00 3 -2GO sp3_sp3_3 C20 C18 C19 H72 60.000 10.00 3 -2GO sp3_sp3_4 C17 C18 C19 H70 60.000 10.00 3 -2GO sp3_sp3_5 C17 C18 C19 H71 180.000 10.00 3 -2GO sp3_sp3_6 C17 C18 C19 H72 -60.000 10.00 3 -2GO sp3_sp3_7 H66 C18 C19 H70 -60.000 10.00 3 -2GO sp3_sp3_8 H66 C18 C19 H71 60.000 10.00 3 -2GO sp3_sp3_9 H66 C18 C19 H72 180.000 10.00 3 -2GO sp3_sp3_10 C19 C18 C20 H67 180.000 10.00 3 -2GO sp3_sp3_11 C19 C18 C20 H68 -60.000 10.00 3 -2GO sp3_sp3_12 C19 C18 C20 H69 60.000 10.00 3 -2GO sp3_sp3_13 C17 C18 C20 H67 60.000 10.00 3 -2GO sp3_sp3_14 C17 C18 C20 H68 180.000 10.00 3 -2GO sp3_sp3_15 C17 C18 C20 H69 -60.000 10.00 3 -2GO sp3_sp3_16 H66 C18 C20 H67 -60.000 10.00 3 -2GO sp3_sp3_17 H66 C18 C20 H68 60.000 10.00 3 -2GO sp3_sp3_18 H66 C18 C20 H69 180.000 10.00 3 -2GO sp3_sp3_19 C7 C8 C9 H47 180.000 10.00 3 -2GO sp3_sp3_20 C7 C8 C9 H48 -60.000 10.00 3 -2GO sp3_sp3_21 C7 C8 C9 H49 60.000 10.00 3 -2GO sp3_sp3_22 C10 C8 C9 H47 60.000 10.00 3 -2GO sp3_sp3_23 C10 C8 C9 H48 180.000 10.00 3 -2GO sp3_sp3_24 C10 C8 C9 H49 -60.000 10.00 3 -2GO sp3_sp3_25 H46 C8 C9 H47 -60.000 10.00 3 -2GO sp3_sp3_26 H46 C8 C9 H48 60.000 10.00 3 -2GO sp3_sp3_27 H46 C8 C9 H49 180.000 10.00 3 -2GO sp3_sp3_28 C16 C17 C18 C19 180.000 10.00 3 -2GO sp3_sp3_29 C16 C17 C18 C20 -60.000 10.00 3 -2GO sp3_sp3_30 C16 C17 C18 H66 60.000 10.00 3 -2GO sp3_sp3_31 H64 C17 C18 C19 60.000 10.00 3 -2GO sp3_sp3_32 H64 C17 C18 C20 180.000 10.00 3 -2GO sp3_sp3_33 H64 C17 C18 H66 -60.000 10.00 3 -2GO sp3_sp3_34 H65 C17 C18 C19 -60.000 10.00 3 -2GO sp3_sp3_35 H65 C17 C18 C20 60.000 10.00 3 -2GO sp3_sp3_36 H65 C17 C18 H66 180.000 10.00 3 -2GO sp3_sp3_37 C3 C5 C6 C7 180.000 10.00 3 -2GO sp3_sp3_38 C3 C5 C6 H42 -60.000 10.00 3 -2GO sp3_sp3_39 C3 C5 C6 H43 60.000 10.00 3 -2GO sp3_sp3_40 H40 C5 C6 C7 60.000 10.00 3 -2GO sp3_sp3_41 H40 C5 C6 H42 180.000 10.00 3 -2GO sp3_sp3_42 H40 C5 C6 H43 -60.000 10.00 3 -2GO sp3_sp3_43 H41 C5 C6 C7 -60.000 10.00 3 -2GO sp3_sp3_44 H41 C5 C6 H42 60.000 10.00 3 -2GO sp3_sp3_45 H41 C5 C6 H43 180.000 10.00 3 -2GO sp3_sp3_46 C5 C6 C7 C8 180.000 10.00 3 -2GO sp3_sp3_47 C5 C6 C7 H44 -60.000 10.00 3 -2GO sp3_sp3_48 C5 C6 C7 H45 60.000 10.00 3 -2GO sp3_sp3_49 H42 C6 C7 C8 60.000 10.00 3 -2GO sp3_sp3_50 H42 C6 C7 H44 180.000 10.00 3 -2GO sp3_sp3_51 H42 C6 C7 H45 -60.000 10.00 3 -2GO sp3_sp3_52 H43 C6 C7 C8 -60.000 10.00 3 -2GO sp3_sp3_53 H43 C6 C7 H44 60.000 10.00 3 -2GO sp3_sp3_54 H43 C6 C7 H45 180.000 10.00 3 -2GO sp3_sp3_55 C15 C16 C17 C18 180.000 10.00 3 -2GO sp3_sp3_56 C15 C16 C17 H64 -60.000 10.00 3 -2GO sp3_sp3_57 C15 C16 C17 H65 60.000 10.00 3 -2GO sp3_sp3_58 H62 C16 C17 C18 60.000 10.00 3 -2GO sp3_sp3_59 H62 C16 C17 H64 180.000 10.00 3 -2GO sp3_sp3_60 H62 C16 C17 H65 -60.000 10.00 3 -2GO sp3_sp3_61 H63 C16 C17 C18 -60.000 10.00 3 -2GO sp3_sp3_62 H63 C16 C17 H64 60.000 10.00 3 -2GO sp3_sp3_63 H63 C16 C17 H65 180.000 10.00 3 -2GO sp3_sp3_64 C6 C7 C8 C9 180.000 10.00 3 -2GO sp3_sp3_65 C6 C7 C8 C10 -60.000 10.00 3 -2GO sp3_sp3_66 C6 C7 C8 H46 60.000 10.00 3 -2GO sp3_sp3_67 H44 C7 C8 C9 60.000 10.00 3 -2GO sp3_sp3_68 H44 C7 C8 C10 180.000 10.00 3 -2GO sp3_sp3_69 H44 C7 C8 H46 -60.000 10.00 3 -2GO sp3_sp3_70 H45 C7 C8 C9 -60.000 10.00 3 -2GO sp3_sp3_71 H45 C7 C8 C10 60.000 10.00 3 -2GO sp3_sp3_72 H45 C7 C8 H46 180.000 10.00 3 -2GO sp3_sp3_73 C11 C10 C8 C9 180.000 10.00 3 -2GO sp3_sp3_74 C11 C10 C8 C7 -60.000 10.00 3 -2GO sp3_sp3_75 C11 C10 C8 H46 60.000 10.00 3 -2GO sp3_sp3_76 H50 C10 C8 C9 60.000 10.00 3 -2GO sp3_sp3_77 H50 C10 C8 C7 180.000 10.00 3 -2GO sp3_sp3_78 H50 C10 C8 H46 -60.000 10.00 3 -2GO sp3_sp3_79 H51 C10 C8 C9 -60.000 10.00 3 -2GO sp3_sp3_80 H51 C10 C8 C7 60.000 10.00 3 -2GO sp3_sp3_81 H51 C10 C8 H46 180.000 10.00 3 -2GO sp3_sp3_82 C12 C13 C14 H57 180.000 10.00 3 -2GO sp3_sp3_83 C12 C13 C14 H58 -60.000 10.00 3 -2GO sp3_sp3_84 C12 C13 C14 H59 60.000 10.00 3 -2GO sp3_sp3_85 C15 C13 C14 H57 60.000 10.00 3 -2GO sp3_sp3_86 C15 C13 C14 H58 180.000 10.00 3 -2GO sp3_sp3_87 C15 C13 C14 H59 -60.000 10.00 3 -2GO sp3_sp3_88 H56 C13 C14 H57 -60.000 10.00 3 -2GO sp3_sp3_89 H56 C13 C14 H58 60.000 10.00 3 -2GO sp3_sp3_90 H56 C13 C14 H59 180.000 10.00 3 -2GO sp3_sp3_91 C8 C10 C11 C12 180.000 10.00 3 -2GO sp3_sp3_92 C8 C10 C11 H52 -60.000 10.00 3 -2GO sp3_sp3_93 C8 C10 C11 H53 60.000 10.00 3 -2GO sp3_sp3_94 H50 C10 C11 C12 60.000 10.00 3 -2GO sp3_sp3_95 H50 C10 C11 H52 180.000 10.00 3 -2GO sp3_sp3_96 H50 C10 C11 H53 -60.000 10.00 3 -2GO sp3_sp3_97 H51 C10 C11 C12 -60.000 10.00 3 -2GO sp3_sp3_98 H51 C10 C11 H52 60.000 10.00 3 -2GO sp3_sp3_99 H51 C10 C11 H53 180.000 10.00 3 -2GO sp3_sp3_100 C10 C11 C12 C13 180.000 10.00 3 -2GO sp3_sp3_101 C10 C11 C12 H54 -60.000 10.00 3 -2GO sp3_sp3_102 C10 C11 C12 H55 60.000 10.00 3 -2GO sp3_sp3_103 H52 C11 C12 C13 60.000 10.00 3 -2GO sp3_sp3_104 H52 C11 C12 H54 180.000 10.00 3 -2GO sp3_sp3_105 H52 C11 C12 H55 -60.000 10.00 3 -2GO sp3_sp3_106 H53 C11 C12 C13 -60.000 10.00 3 -2GO sp3_sp3_107 H53 C11 C12 H54 60.000 10.00 3 -2GO sp3_sp3_108 H53 C11 C12 H55 180.000 10.00 3 -2GO sp2_sp3_1 C4 C3 C5 H40 0.000 10.00 6 -2GO sp2_sp3_2 C4 C3 C5 C6 120.000 10.00 6 -2GO sp2_sp3_3 C4 C3 C5 H41 -120.000 10.00 6 -2GO sp2_sp3_4 C2 C3 C5 H40 180.000 10.00 6 -2GO sp2_sp3_5 C2 C3 C5 C6 -60.000 10.00 6 -2GO sp2_sp3_6 C2 C3 C5 H41 60.000 10.00 6 -2GO sp3_sp3_109 C11 C12 C13 C14 180.000 10.00 3 -2GO sp3_sp3_110 C11 C12 C13 C15 -60.000 10.00 3 -2GO sp3_sp3_111 C11 C12 C13 H56 60.000 10.00 3 -2GO sp3_sp3_112 H54 C12 C13 C14 60.000 10.00 3 -2GO sp3_sp3_113 H54 C12 C13 C15 180.000 10.00 3 -2GO sp3_sp3_114 H54 C12 C13 H56 -60.000 10.00 3 -2GO sp3_sp3_115 H55 C12 C13 C14 -60.000 10.00 3 -2GO sp3_sp3_116 H55 C12 C13 C15 60.000 10.00 3 -2GO sp3_sp3_117 H55 C12 C13 H56 180.000 10.00 3 -2GO sp3_sp3_118 C14 C13 C15 C16 180.000 10.00 3 -2GO sp3_sp3_119 C14 C13 C15 H60 -60.000 10.00 3 -2GO sp3_sp3_120 C14 C13 C15 H61 60.000 10.00 3 -2GO sp3_sp3_121 C12 C13 C15 C16 60.000 10.00 3 -2GO sp3_sp3_122 C12 C13 C15 H60 180.000 10.00 3 -2GO sp3_sp3_123 C12 C13 C15 H61 -60.000 10.00 3 -2GO sp3_sp3_124 H56 C13 C15 C16 -60.000 10.00 3 -2GO sp3_sp3_125 H56 C13 C15 H60 60.000 10.00 3 -2GO sp3_sp3_126 H56 C13 C15 H61 180.000 10.00 3 -2GO sp3_sp3_127 C13 C15 C16 C17 180.000 10.00 3 -2GO sp3_sp3_128 C13 C15 C16 H62 -60.000 10.00 3 -2GO sp3_sp3_129 C13 C15 C16 H63 60.000 10.00 3 -2GO sp3_sp3_130 H60 C15 C16 C17 60.000 10.00 3 -2GO sp3_sp3_131 H60 C15 C16 H62 180.000 10.00 3 -2GO sp3_sp3_132 H60 C15 C16 H63 -60.000 10.00 3 -2GO sp3_sp3_133 H61 C15 C16 C17 -60.000 10.00 3 -2GO sp3_sp3_134 H61 C15 C16 H62 60.000 10.00 3 -2GO sp3_sp3_135 H61 C15 C16 H63 180.000 10.00 3 -2GO sp2_sp3_7 C5 C3 C4 H37 0.000 10.00 6 -2GO sp2_sp3_8 C5 C3 C4 H38 120.000 10.00 6 -2GO sp2_sp3_9 C5 C3 C4 H39 -120.000 10.00 6 -2GO sp2_sp3_10 C2 C3 C4 H37 180.000 10.00 6 -2GO sp2_sp3_11 C2 C3 C4 H38 -60.000 10.00 6 -2GO sp2_sp3_12 C2 C3 C4 H39 60.000 10.00 6 -2GO sp2_sp2_49 C1 C2 C3 C5 180.000 5.00 2 -2GO sp2_sp2_50 C1 C2 C3 C4 0.000 5.00 2 -2GO sp2_sp2_51 H36 C2 C3 C5 0.000 5.00 2 -2GO sp2_sp2_52 H36 C2 C3 C4 180.000 5.00 2 -2GO sp2_sp3_13 C3 C2 C1 H34 0.000 10.00 6 -2GO sp2_sp3_14 C3 C2 C1 O2A 120.000 10.00 6 -2GO sp2_sp3_15 C3 C2 C1 H35 -120.000 10.00 6 -2GO sp2_sp3_16 H36 C2 C1 H34 180.000 10.00 6 -2GO sp2_sp3_17 H36 C2 C1 O2A -60.000 10.00 6 -2GO sp2_sp3_18 H36 C2 C1 H35 60.000 10.00 6 -2GO sp2_sp3_19 C2A C3A CMA H27 150.000 10.00 6 -2GO sp2_sp3_20 C2A C3A CMA H28 -90.000 10.00 6 -2GO sp2_sp3_21 C2A C3A CMA H29 30.000 10.00 6 -2GO sp2_sp3_22 C4A C3A CMA H27 -30.000 10.00 6 -2GO sp2_sp3_23 C4A C3A CMA H28 90.000 10.00 6 -2GO sp2_sp3_24 C4A C3A CMA H29 -150.000 10.00 6 -2GO sp2_sp2_53 O1A CGA O2A C1 180.000 5.00 2 -2GO sp2_sp2_54 CBA CGA O2A C1 0.000 5.00 2 -2GO sp2_sp3_25 O1A CGA CBA H32 0.000 10.00 6 -2GO sp2_sp3_26 O1A CGA CBA CAA 120.000 10.00 6 -2GO sp2_sp3_27 O1A CGA CBA H33 -120.000 10.00 6 -2GO sp2_sp3_28 O2A CGA CBA H32 180.000 10.00 6 -2GO sp2_sp3_29 O2A CGA CBA CAA -60.000 10.00 6 -2GO sp2_sp3_30 O2A CGA CBA H33 60.000 10.00 6 -2GO sp2_sp3_31 C3A C2A CAA H30 150.000 10.00 6 -2GO sp2_sp3_32 C3A C2A CAA CBA -90.000 10.00 6 -2GO sp2_sp3_33 C3A C2A CAA H31 30.000 10.00 6 -2GO sp2_sp3_34 C1A C2A CAA H30 -30.000 10.00 6 -2GO sp2_sp3_35 C1A C2A CAA CBA 90.000 10.00 6 -2GO sp2_sp3_36 C1A C2A CAA H31 -150.000 10.00 6 -2GO sp3_sp3_136 C2A CAA CBA CGA 180.000 10.00 3 -2GO sp3_sp3_137 C2A CAA CBA H32 -60.000 10.00 3 -2GO sp3_sp3_138 C2A CAA CBA H33 60.000 10.00 3 -2GO sp3_sp3_139 H30 CAA CBA CGA 60.000 10.00 3 -2GO sp3_sp3_140 H30 CAA CBA H32 180.000 10.00 3 -2GO sp3_sp3_141 H30 CAA CBA H33 -60.000 10.00 3 -2GO sp3_sp3_142 H31 CAA CBA CGA -60.000 10.00 3 -2GO sp3_sp3_143 H31 CAA CBA H32 60.000 10.00 3 -2GO sp3_sp3_144 H31 CAA CBA H33 180.000 10.00 3 -2GO sp3_sp3_145 C2 C1 O2A CGA 180.000 10.00 3 -2GO sp3_sp3_146 H34 C1 O2A CGA -60.000 10.00 3 -2GO sp3_sp3_147 H35 C1 O2A CGA 60.000 10.00 3 -2GO sp2_sp3_37 C1B C2B CMB H23 150.000 10.00 6 -2GO sp2_sp3_38 C1B C2B CMB H24 -90.000 10.00 6 -2GO sp2_sp3_39 C1B C2B CMB H25 30.000 10.00 6 -2GO sp2_sp3_40 C3B C2B CMB H23 -30.000 10.00 6 -2GO sp2_sp3_41 C3B C2B CMB H24 90.000 10.00 6 -2GO sp2_sp3_42 C3B C2B CMB H25 -150.000 10.00 6 -2GO sp3_sp3_148 O2D CED O2D CGD 180.000 10.00 3 -2GO sp3_sp3_149 H1 CED O2D CGD -60.000 10.00 3 -2GO sp3_sp3_150 H2 CED O2D CGD 60.000 10.00 3 -2GO sp3_sp3_151 H3 CED O2D CGD 180.000 10.00 3 -2GO sp2_sp2_55 O1D CGD O2D CED 180.000 5.00 2 -2GO sp2_sp2_56 CBD CGD O2D CED 0.000 5.00 2 -2GO sp2_sp2_57 CHA CBD CGD O2D 180.000 5.00 2 -2GO sp2_sp2_58 CHA CBD CGD O1D 0.000 5.00 2 -2GO sp2_sp2_59 CAD CBD CGD O2D 0.000 5.00 2 -2GO sp2_sp2_60 CAD CBD CGD O1D 180.000 5.00 2 -2GO P_sp2_sp2_89 C3D CAD CBD CHA 0.000 10.00 2 -2GO P_sp2_sp2_90 C3D CAD CBD CGD 180.000 10.00 2 -2GO P_sp2_sp2_91 OBD CAD CBD CHA 180.000 10.00 2 -2GO P_sp2_sp2_92 OBD CAD CBD CGD 0.000 10.00 2 -2GO sp2_sp2_61 C2B C3B CAB CBB 180.000 5.00 2 -2GO sp2_sp2_62 C2B C3B CAB OBB 0.000 5.00 2 -2GO sp2_sp2_63 C4B C3B CAB CBB 0.000 5.00 2 -2GO sp2_sp2_64 C4B C3B CAB OBB 180.000 5.00 2 -2GO sp2_sp2_65 CBD CAD OBD H6 180.000 5.00 2 -2GO sp2_sp2_66 C3D CAD OBD H6 0.000 5.00 2 -2GO sp2_sp3_43 OBB CAB CBB H20 0.000 10.00 6 -2GO sp2_sp3_44 OBB CAB CBB H21 120.000 10.00 6 -2GO sp2_sp3_45 OBB CAB CBB H22 -120.000 10.00 6 -2GO sp2_sp3_46 C3B CAB CBB H20 180.000 10.00 6 -2GO sp2_sp3_47 C3B CAB CBB H21 -60.000 10.00 6 -2GO sp2_sp3_48 C3B CAB CBB H22 60.000 10.00 6 -2GO P_sp2_sp2_93 C1D C2D C3D C4D 0.000 10.00 2 -2GO P_sp2_sp2_94 C1D C2D C3D CAD 180.000 10.00 2 -2GO P_sp2_sp2_95 CMD C2D C3D C4D 180.000 10.00 2 -2GO P_sp2_sp2_96 CMD C2D C3D CAD 0.000 10.00 2 -2GO sp2_sp2_67 ND C1D CHD C4C 0.000 5.00 2 -2GO sp2_sp2_68 ND C1D CHD H10 180.000 5.00 2 -2GO sp2_sp2_69 C2D C1D CHD C4C 180.000 5.00 2 -2GO sp2_sp2_70 C2D C1D CHD H10 0.000 5.00 2 -2GO sp2_sp3_49 C3D C2D CMD H7 150.000 10.00 6 -2GO sp2_sp3_50 C3D C2D CMD H8 -90.000 10.00 6 -2GO sp2_sp3_51 C3D C2D CMD H9 30.000 10.00 6 -2GO sp2_sp3_52 C1D C2D CMD H7 -30.000 10.00 6 -2GO sp2_sp3_53 C1D C2D CMD H8 90.000 10.00 6 -2GO sp2_sp3_54 C1D C2D CMD H9 -150.000 10.00 6 -2GO sp3_sp3_152 C3C CAC CBC H13 180.000 10.00 3 -2GO sp3_sp3_153 C3C CAC CBC H14 -60.000 10.00 3 -2GO sp3_sp3_154 C3C CAC CBC H15 60.000 10.00 3 -2GO sp3_sp3_155 H11 CAC CBC H13 60.000 10.00 3 -2GO sp3_sp3_156 H11 CAC CBC H14 180.000 10.00 3 -2GO sp3_sp3_157 H11 CAC CBC H15 -60.000 10.00 3 -2GO sp3_sp3_158 H12 CAC CBC H13 -60.000 10.00 3 -2GO sp3_sp3_159 H12 CAC CBC H14 60.000 10.00 3 -2GO sp3_sp3_160 H12 CAC CBC H15 180.000 10.00 3 -2GO sp2_sp3_55 C1C C2C CMC H16 150.000 10.00 6 -2GO sp2_sp3_56 C1C C2C CMC H17 -90.000 10.00 6 -2GO sp2_sp3_57 C1C C2C CMC H18 30.000 10.00 6 -2GO sp2_sp3_58 C3C C2C CMC H16 -30.000 10.00 6 -2GO sp2_sp3_59 C3C C2C CMC H17 90.000 10.00 6 -2GO sp2_sp3_60 C3C C2C CMC H18 -150.000 10.00 6 -2GO sp2_sp3_61 C4C C3C CAC H11 150.000 10.00 6 -2GO sp2_sp3_62 C4C C3C CAC CBC -90.000 10.00 6 -2GO sp2_sp3_63 C4C C3C CAC H12 30.000 10.00 6 -2GO sp2_sp3_64 C2C C3C CAC H11 -30.000 10.00 6 -2GO sp2_sp3_65 C2C C3C CAC CBC 90.000 10.00 6 -2GO sp2_sp3_66 C2C C3C CAC H12 -150.000 10.00 6 +2GO sp2_sp2_1 ND C1D CHD C4C 0.000 5.0 2 +2GO const_0 CHD C1D ND C4D 180.000 0.0 1 +2GO sp2_sp2_2 NC C4C CHD C1D 0.000 5.0 2 +2GO const_1 CHA C4D ND C1D 180.000 0.0 1 +2GO sp2_sp2_3 C3D C4D CHA C1A 180.000 5.0 1 +2GO const_2 CHD C4C NC C1C 180.000 0.0 1 +2GO const_3 CHC C1C NC C4C 180.000 0.0 1 +2GO const_4 CAC C3C C4C CHD 0.000 0.0 1 +2GO sp2_sp3_1 C4C C3C CAC CBC -90.000 20.0 6 +2GO const_5 CMC C2C C3C CAC 0.000 0.0 1 +2GO sp3_sp3_1 C3C CAC CBC H13 180.000 10.0 3 +2GO sp2_sp3_2 C1C C2C CMC H16 150.000 20.0 6 +2GO const_6 CHC C1C C2C CMC 0.000 0.0 1 +2GO sp2_sp2_4 O1D CGD O2D CED 180.000 5.0 2 +2GO sp2_sp2_5 CHA CBD CGD O1D 0.000 5.0 2 +2GO sp2_sp2_6 NC C1C CHC C4B 0.000 5.0 2 +2GO sp2_sp2_7 C3B C4B CHC C1C 180.000 5.0 2 +2GO const_7 CHC C4B NB C1B 180.000 0.0 1 +2GO const_8 CHB C1B NB C4B 180.000 0.0 1 +2GO const_9 CAB C3B C4B CHC 0.000 0.0 1 +2GO sp2_sp2_8 C2B C3B CAB OBB 0.000 5.0 2 +2GO const_10 CMB C2B C3B CAB 0.000 0.0 1 +2GO sp2_sp3_3 OBB CAB CBB H20 0.000 20.0 6 +2GO sp2_sp3_4 C1B C2B CMB H23 150.000 20.0 6 +2GO const_11 CHB C1B C2B CMB 0.000 0.0 1 +2GO sp2_sp3_5 H1 CED O2D CGD -60.000 20.0 3 +2GO sp2_sp2_9 C2B C1B CHB C4A 180.000 5.0 2 +2GO sp2_sp2_10 C3A C4A CHB C1B 180.000 5.0 2 +2GO sp2_sp2_11 C2A C1A CHA CBD 180.000 5.0 2 +2GO const_12 C2A C1A NA C4A 0.000 0.0 1 +2GO const_13 NA C1A C2A CAA 180.000 0.0 1 +2GO const_14 CHB C4A NA C1A 180.000 0.0 1 +2GO const_15 CMA C3A C4A CHB 0.000 0.0 1 +2GO sp2_sp3_6 C2A C3A CMA H27 150.000 20.0 6 +2GO const_16 CAA C2A C3A CMA 0.000 0.0 1 +2GO sp2_sp3_7 C3A C2A CAA CBA -90.000 20.0 6 +2GO sp3_sp3_2 C2A CAA CBA CGA 180.000 10.0 3 +2GO sp2_sp3_8 O1A CGA CBA CAA 120.000 20.0 6 +2GO sp2_sp2_12 O1A CGA O2A C1 180.000 5.0 2 +2GO sp2_sp3_9 C2 C1 O2A CGA 180.000 20.0 3 +2GO sp2_sp3_10 C3 C2 C1 O2A 120.000 20.0 6 +2GO sp2_sp2_13 C1 C2 C3 C5 180.000 5.0 2 +2GO sp2_sp3_11 C5 C3 C4 H37 0.000 20.0 6 +2GO sp2_sp3_12 C4 C3 C5 C6 120.000 20.0 6 +2GO sp3_sp3_3 C3 C5 C6 C7 180.000 10.0 3 +2GO sp2_sp2_14 CGD CBD CHA C1A 0.000 5.0 1 +2GO sp2_sp2_15 OBD CAD CBD CGD 0.000 5.0 1 +2GO sp3_sp3_4 C5 C6 C7 C8 180.000 10.0 3 +2GO sp3_sp3_5 C6 C7 C8 C9 180.000 10.0 3 +2GO sp3_sp3_6 C7 C8 C9 H47 180.000 10.0 3 +2GO sp3_sp3_7 C11 C10 C8 C9 180.000 10.0 3 +2GO sp3_sp3_8 C8 C10 C11 C12 180.000 10.0 3 +2GO sp3_sp3_9 C10 C11 C12 C13 180.000 10.0 3 +2GO sp3_sp3_10 C11 C12 C13 C14 180.000 10.0 3 +2GO sp3_sp3_11 C12 C13 C14 H57 180.000 10.0 3 +2GO sp3_sp3_12 C14 C13 C15 C16 180.000 10.0 3 +2GO sp3_sp3_13 C13 C15 C16 C17 180.000 10.0 3 +2GO sp2_sp2_16 CBD CAD OBD H6 180.000 5.0 2 +2GO sp2_sp2_17 C4D C3D CAD OBD 180.000 5.0 1 +2GO sp3_sp3_14 C15 C16 C17 C18 180.000 10.0 3 +2GO sp3_sp3_15 C16 C17 C18 C19 -60.000 10.0 3 +2GO sp3_sp3_16 C19 C18 C20 H67 180.000 10.0 3 +2GO sp3_sp3_17 C20 C18 C19 H70 60.000 10.0 3 +2GO const_17 CAD C3D C4D CHA 0.000 0.0 1 +2GO const_18 CMD C2D C3D CAD 0.000 0.0 1 +2GO const_19 CHD C1D C2D CMD 0.000 0.0 1 +2GO sp2_sp3_13 C3D C2D CMD H7 150.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +2GO chir_1 C8 C7 C10 C9 negative +2GO chir_2 C13 C12 C15 C14 negative +2GO chir_3 C18 C17 C19 C20 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2GO plan-1 CBD 0.020 -2GO plan-1 CGD 0.020 -2GO plan-1 O1D 0.020 -2GO plan-1 O2D 0.020 -2GO plan-2 C1D 0.020 -2GO plan-2 C4C 0.020 -2GO plan-2 CHD 0.020 -2GO plan-2 H10 0.020 -2GO plan-3 C1A 0.020 -2GO plan-3 C1D 0.020 -2GO plan-3 C2D 0.020 -2GO plan-3 C3D 0.020 -2GO plan-3 C4D 0.020 -2GO plan-3 CAD 0.020 -2GO plan-3 CBD 0.020 -2GO plan-3 CGD 0.020 -2GO plan-3 CHA 0.020 -2GO plan-3 CHD 0.020 -2GO plan-3 CMD 0.020 -2GO plan-3 ND 0.020 -2GO plan-3 OBD 0.020 -2GO plan-4 C1C 0.020 -2GO plan-4 C2C 0.020 -2GO plan-4 C3C 0.020 -2GO plan-4 C4C 0.020 -2GO plan-4 CAC 0.020 -2GO plan-4 CHC 0.020 -2GO plan-4 CHD 0.020 -2GO plan-4 CMC 0.020 -2GO plan-4 NC 0.020 -2GO plan-5 C1C 0.020 -2GO plan-5 C4B 0.020 -2GO plan-5 CHC 0.020 -2GO plan-5 H19 0.020 -2GO plan-6 C3B 0.020 -2GO plan-6 CAB 0.020 -2GO plan-6 CBB 0.020 -2GO plan-6 OBB 0.020 -2GO plan-7 C1B 0.020 -2GO plan-7 C2B 0.020 -2GO plan-7 C3B 0.020 -2GO plan-7 C4B 0.020 -2GO plan-7 CAB 0.020 -2GO plan-7 CHB 0.020 -2GO plan-7 CHC 0.020 -2GO plan-7 CMB 0.020 -2GO plan-7 NB 0.020 -2GO plan-8 C1B 0.020 -2GO plan-8 C4A 0.020 -2GO plan-8 CHB 0.020 -2GO plan-8 H26 0.020 -2GO plan-9 C1A 0.020 -2GO plan-9 C2A 0.020 -2GO plan-9 C3A 0.020 -2GO plan-9 C4A 0.020 -2GO plan-9 CAA 0.020 -2GO plan-9 CHA 0.020 -2GO plan-9 CHB 0.020 -2GO plan-9 CMA 0.020 -2GO plan-9 NA 0.020 -2GO plan-10 CBA 0.020 -2GO plan-10 CGA 0.020 -2GO plan-10 O1A 0.020 -2GO plan-10 O2A 0.020 -2GO plan-11 C1 0.020 -2GO plan-11 C2 0.020 -2GO plan-11 C3 0.020 -2GO plan-11 H36 0.020 -2GO plan-12 C2 0.020 -2GO plan-12 C3 0.020 -2GO plan-12 C4 0.020 -2GO plan-12 C5 0.020 +2GO plan-16 ZN 0.060 +2GO plan-16 NA 0.060 +2GO plan-16 C4A 0.060 +2GO plan-16 C1A 0.060 +2GO plan-17 ZN 0.060 +2GO plan-17 NB 0.060 +2GO plan-17 C1B 0.060 +2GO plan-17 C4B 0.060 +2GO plan-18 ZN 0.060 +2GO plan-18 ND 0.060 +2GO plan-18 C4D 0.060 +2GO plan-18 C1D 0.060 +2GO plan-19 ZN 0.060 +2GO plan-19 NC 0.060 +2GO plan-19 C1C 0.060 +2GO plan-19 C4C 0.060 +2GO plan-1 C1D 0.020 +2GO plan-1 C2D 0.020 +2GO plan-1 C3D 0.020 +2GO plan-1 C4D 0.020 +2GO plan-1 CAD 0.020 +2GO plan-1 CHA 0.020 +2GO plan-1 CHD 0.020 +2GO plan-1 CMD 0.020 +2GO plan-1 ND 0.020 +2GO plan-2 C1C 0.020 +2GO plan-2 C2C 0.020 +2GO plan-2 C3C 0.020 +2GO plan-2 C4C 0.020 +2GO plan-2 CAC 0.020 +2GO plan-2 CHC 0.020 +2GO plan-2 CHD 0.020 +2GO plan-2 CMC 0.020 +2GO plan-2 NC 0.020 +2GO plan-3 C1B 0.020 +2GO plan-3 C2B 0.020 +2GO plan-3 C3B 0.020 +2GO plan-3 C4B 0.020 +2GO plan-3 CAB 0.020 +2GO plan-3 CHB 0.020 +2GO plan-3 CHC 0.020 +2GO plan-3 CMB 0.020 +2GO plan-3 NB 0.020 +2GO plan-4 C1A 0.020 +2GO plan-4 C2A 0.020 +2GO plan-4 C3A 0.020 +2GO plan-4 C4A 0.020 +2GO plan-4 CAA 0.020 +2GO plan-4 CHA 0.020 +2GO plan-4 CHB 0.020 +2GO plan-4 CMA 0.020 +2GO plan-4 NA 0.020 +2GO plan-5 CBD 0.020 +2GO plan-5 CGD 0.020 +2GO plan-5 O1D 0.020 +2GO plan-5 O2D 0.020 +2GO plan-6 CAD 0.020 +2GO plan-6 CBD 0.020 +2GO plan-6 CGD 0.020 +2GO plan-6 CHA 0.020 +2GO plan-7 C3D 0.020 +2GO plan-7 CAD 0.020 +2GO plan-7 CBD 0.020 +2GO plan-7 OBD 0.020 +2GO plan-8 C1D 0.020 +2GO plan-8 C4C 0.020 +2GO plan-8 CHD 0.020 +2GO plan-8 H10 0.020 +2GO plan-9 C1C 0.020 +2GO plan-9 C4B 0.020 +2GO plan-9 CHC 0.020 +2GO plan-9 H19 0.020 +2GO plan-10 C3B 0.020 +2GO plan-10 CAB 0.020 +2GO plan-10 CBB 0.020 +2GO plan-10 OBB 0.020 +2GO plan-11 C1B 0.020 +2GO plan-11 C4A 0.020 +2GO plan-11 CHB 0.020 +2GO plan-11 H26 0.020 +2GO plan-12 C1A 0.020 +2GO plan-12 C4D 0.020 +2GO plan-12 CBD 0.020 +2GO plan-12 CHA 0.020 +2GO plan-13 CBA 0.020 +2GO plan-13 CGA 0.020 +2GO plan-13 O1A 0.020 +2GO plan-13 O2A 0.020 +2GO plan-14 C1 0.020 +2GO plan-14 C2 0.020 +2GO plan-14 C3 0.020 +2GO plan-14 H36 0.020 +2GO plan-15 C2 0.020 +2GO plan-15 C3 0.020 +2GO plan-15 C4 0.020 +2GO plan-15 C5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2GO ring-1 C3D YES +2GO ring-1 C2D YES +2GO ring-1 C1D YES +2GO ring-1 C4D YES +2GO ring-1 ND YES +2GO ring-2 CBD NO +2GO ring-2 CAD NO +2GO ring-2 C3D NO +2GO ring-2 C4D NO +2GO ring-2 CHA NO +2GO ring-3 NC YES +2GO ring-3 C4C YES +2GO ring-3 C3C YES +2GO ring-3 C2C YES +2GO ring-3 C1C YES +2GO ring-4 NB YES +2GO ring-4 C4B YES +2GO ring-4 C3B YES +2GO ring-4 C2B YES +2GO ring-4 C1B YES +2GO ring-5 C1A YES +2GO ring-5 NA YES +2GO ring-5 C4A YES +2GO ring-5 C3A YES +2GO ring-5 C2A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2GO acedrg 311 'dictionary generator' +2GO 'acedrg_database' 12 'data source' +2GO rdkit 2019.09.1 'Chemoinformatics tool' +2GO servalcat 0.4.93 'optimization tool' +2GO metalCoord 0.1.63 'metal coordination analysis' diff --git a/2/2I2.cif b/2/2I2.cif new file mode 100644 index 000000000..2909abc65 --- /dev/null +++ b/2/2I2.cif @@ -0,0 +1,307 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +2I2 2I2 pentadecaoxodiphosphopentatungstate NON-POLYMER 35 25 . + +data_comp_2I2 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +2I2 W1 W1 W W 8.00 -87.057 -13.854 4.614 +2I2 W2 W2 W W 8.00 -87.822 -14.003 2.053 +2I2 W3 W3 W W 8.00 -90.194 -15.185 1.905 +2I2 W5 W5 W W 8.00 -89.363 -14.824 6.154 +2I2 W4 W4 W W 8.00 -91.091 -15.766 4.335 +2I2 P1 P1 P P 0 -88.270 -16.216 3.828 +2I2 O1 O1 O O -1 -85.453 -14.025 5.287 +2I2 O2 O2 O O -1 -86.784 -12.155 4.871 +2I2 O3 O3 O O -1 -87.377 -12.434 1.440 +2I2 P2 P2 P P 0 -89.839 -13.194 3.985 +2I2 O4 O4 O O -1 -86.929 -14.713 0.737 +2I2 O5 O5 O O -1 -89.921 -16.232 0.538 +2I2 O6 O6 O O -1 -91.634 -14.588 1.123 +2I2 O10 O10 O O -1 -89.551 -14.043 7.703 +2I2 O11 O11 O O 0 -88.055 -17.725 3.624 +2I2 O12 O12 O O 0 -90.420 -11.845 3.529 +2I2 O13 O13 O O -2 -86.377 -13.925 3.019 +2I2 O14 O14 O OP -1 -88.351 -13.287 3.559 +2I2 O15 O15 O OP -1 -86.993 -15.592 4.409 +2I2 O16 O16 O O -2 -87.774 -14.124 6.176 +2I2 O17 O17 O O -2 -89.304 -13.896 1.153 +2I2 O18 O18 O OP -1 -88.564 -15.545 2.458 +2I2 O19 O19 O O -2 -91.013 -16.467 2.748 +2I2 O20 O20 O OP -1 -90.676 -14.352 3.374 +2I2 O21 O21 O O -2 -91.051 -15.199 5.980 +2I2 O22 O22 O OP -1 -89.429 -15.989 4.830 +2I2 O23 O23 O OP -1 -89.917 -13.294 5.514 +2I2 O7 O7 O O -1 -92.783 -15.381 4.186 +2I2 O8 O8 O O -1 -91.452 -17.363 4.935 +2I2 O9 O9 O O -1 -88.935 -16.217 7.106 +2I2 H1 H1 H H 0 -85.423 -14.574 5.957 +2I2 H2 H2 H H 0 -87.434 -11.825 5.337 +2I2 H3 H3 H H 0 -88.006 -11.859 1.594 +2I2 H4 H4 H H 0 -87.440 -15.227 0.263 +2I2 H5 H5 H H 0 -90.636 -16.681 0.343 +2I2 H6 H6 H H 0 -92.337 -14.759 1.598 +2I2 H7 H7 H H 0 -90.378 -13.838 7.862 +2I2 H8 H8 H H 0 -93.199 -16.033 3.797 +2I2 H9 H9 H H 0 -92.119 -17.344 5.487 +2I2 H10 H10 H H 0 -89.637 -16.516 7.515 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2I2 P1 P(O)4 +2I2 O1 O(H) +2I2 O2 O(H) +2I2 O3 O(H) +2I2 P2 P(O)4 +2I2 O4 O(H) +2I2 O5 O(H) +2I2 O6 O(H) +2I2 O10 O(H) +2I2 O11 O(PO3) +2I2 O12 O(PO3) +2I2 O13 O +2I2 O14 O(PO3) +2I2 O15 O(PO3) +2I2 O16 O +2I2 O17 O +2I2 O18 O(PO3) +2I2 O19 O +2I2 O20 O(PO3) +2I2 O21 O +2I2 O22 O(PO3) +2I2 O23 O(PO3) +2I2 O7 O(H) +2I2 O8 O(H) +2I2 O9 O(H) +2I2 H1 H(O) +2I2 H2 H(O) +2I2 H3 H(O) +2I2 H4 H(O) +2I2 H5 H(O) +2I2 H6 H(O) +2I2 H7 H(O) +2I2 H8 H(O) +2I2 H9 H(O) +2I2 H10 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +2I2 O1 W1 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O2 W1 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O3 W2 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O4 W2 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O5 W3 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O6 W3 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O10 W5 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O13 W1 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O13 W2 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O14 W1 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O14 W2 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O15 W1 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O16 W1 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O16 W5 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O17 W2 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O17 W3 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O18 W2 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O18 W3 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O19 W3 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O19 W4 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O20 W3 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O20 W4 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O21 W4 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O21 W5 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O22 W4 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O22 W5 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O23 W5 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O7 W4 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O8 W4 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O9 W5 SINGLE n 1.74 0.03 1.74 0.03 +2I2 P1 O11 DOUBLE n 1.538 0.0200 1.538 0.0200 +2I2 P1 O15 SINGLE n 1.538 0.0200 1.538 0.0200 +2I2 P1 O18 SINGLE n 1.538 0.0200 1.538 0.0200 +2I2 P1 O22 SINGLE n 1.538 0.0200 1.538 0.0200 +2I2 P2 O12 DOUBLE n 1.538 0.0200 1.538 0.0200 +2I2 P2 O14 SINGLE n 1.538 0.0200 1.538 0.0200 +2I2 P2 O20 SINGLE n 1.538 0.0200 1.538 0.0200 +2I2 P2 O23 SINGLE n 1.538 0.0200 1.538 0.0200 +2I2 O1 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +2I2 O2 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +2I2 O3 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +2I2 O4 H4 SINGLE n 0.972 0.0180 0.866 0.0200 +2I2 O5 H5 SINGLE n 0.972 0.0180 0.866 0.0200 +2I2 O6 H6 SINGLE n 0.972 0.0180 0.866 0.0200 +2I2 O10 H7 SINGLE n 0.972 0.0180 0.866 0.0200 +2I2 O7 H8 SINGLE n 0.972 0.0180 0.866 0.0200 +2I2 O8 H9 SINGLE n 0.972 0.0180 0.866 0.0200 +2I2 O9 H10 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +2I2 W1 O1 H1 109.47 5.0 +2I2 W1 O2 H2 109.47 5.0 +2I2 W1 O13 W2 109.47 5.0 +2I2 W1 O14 P2 109.47 5.0 +2I2 W1 O14 W2 109.47 5.0 +2I2 W1 O15 P1 109.47 5.0 +2I2 W1 O16 W5 109.47 5.0 +2I2 W2 O3 H3 109.47 5.0 +2I2 W2 O4 H4 109.47 5.0 +2I2 W2 O14 P2 109.47 5.0 +2I2 W2 O17 W3 109.47 5.0 +2I2 W2 O18 P1 109.47 5.0 +2I2 W2 O18 W3 109.47 5.0 +2I2 W3 O5 H5 109.47 5.0 +2I2 W3 O6 H6 109.47 5.0 +2I2 W3 O18 P1 109.47 5.0 +2I2 W3 O19 W4 109.47 5.0 +2I2 W3 O20 P2 109.47 5.0 +2I2 W3 O20 W4 109.47 5.0 +2I2 W5 O10 H7 109.47 5.0 +2I2 W5 O21 W4 109.47 5.0 +2I2 W5 O22 P1 109.47 5.0 +2I2 W5 O22 W4 109.47 5.0 +2I2 W5 O23 P2 109.47 5.0 +2I2 W5 O9 H10 109.47 5.0 +2I2 W4 O20 P2 109.47 5.0 +2I2 W4 O22 P1 109.47 5.0 +2I2 W4 O7 H8 109.47 5.0 +2I2 W4 O8 H9 109.47 5.0 +2I2 O11 P1 O15 109.433 3.00 +2I2 O11 P1 O18 109.433 3.00 +2I2 O11 P1 O22 109.433 3.00 +2I2 O15 P1 O18 109.433 3.00 +2I2 O15 P1 O22 109.433 3.00 +2I2 O18 P1 O22 109.433 3.00 +2I2 O12 P2 O14 109.433 3.00 +2I2 O12 P2 O20 109.433 3.00 +2I2 O12 P2 O23 109.433 3.00 +2I2 O14 P2 O20 109.433 3.00 +2I2 O14 P2 O23 109.433 3.00 +2I2 O20 P2 O23 109.433 3.00 +2I2 O15 W1 O13 89.68 7.0 +2I2 O15 W1 O14 89.68 7.0 +2I2 O15 W1 O16 89.68 7.0 +2I2 O15 W1 O1 89.68 7.0 +2I2 O15 W1 O2 168.94 8.32 +2I2 O13 W1 O14 89.68 7.0 +2I2 O13 W1 O16 168.94 8.32 +2I2 O13 W1 O1 89.68 7.0 +2I2 O13 W1 O2 89.68 7.0 +2I2 O14 W1 O16 89.68 7.0 +2I2 O14 W1 O1 168.32 7.43 +2I2 O14 W1 O2 89.68 7.0 +2I2 O16 W1 O1 89.68 7.0 +2I2 O16 W1 O2 89.68 7.0 +2I2 O1 W1 O2 89.68 7.0 +2I2 O18 W2 O3 168.94 8.32 +2I2 O18 W2 O4 89.68 7.0 +2I2 O18 W2 O13 89.68 7.0 +2I2 O18 W2 O14 89.68 7.0 +2I2 O18 W2 O17 89.68 7.0 +2I2 O3 W2 O4 89.68 7.0 +2I2 O3 W2 O13 89.68 7.0 +2I2 O3 W2 O14 89.68 7.0 +2I2 O3 W2 O17 89.68 7.0 +2I2 O4 W2 O13 89.68 7.0 +2I2 O4 W2 O14 168.94 8.32 +2I2 O4 W2 O17 89.68 7.0 +2I2 O13 W2 O14 89.68 7.0 +2I2 O13 W2 O17 168.32 7.43 +2I2 O14 W2 O17 89.68 7.0 +2I2 O19 W3 O5 89.68 7.0 +2I2 O19 W3 O18 89.68 7.0 +2I2 O19 W3 O6 89.68 7.0 +2I2 O19 W3 O17 168.94 8.32 +2I2 O19 W3 O20 89.68 7.0 +2I2 O5 W3 O18 89.68 7.0 +2I2 O5 W3 O6 89.68 7.0 +2I2 O5 W3 O17 89.68 7.0 +2I2 O5 W3 O20 168.94 8.32 +2I2 O18 W3 O6 168.32 7.43 +2I2 O18 W3 O17 89.68 7.0 +2I2 O18 W3 O20 89.68 7.0 +2I2 O6 W3 O17 89.68 7.0 +2I2 O6 W3 O20 89.68 7.0 +2I2 O17 W3 O20 89.68 7.0 +2I2 O19 W4 O7 89.68 7.0 +2I2 O19 W4 O22 89.68 7.0 +2I2 O19 W4 O20 89.68 7.0 +2I2 O19 W4 O21 168.94 8.32 +2I2 O19 W4 O8 89.68 7.0 +2I2 O7 W4 O22 168.94 8.32 +2I2 O7 W4 O20 89.68 7.0 +2I2 O7 W4 O21 89.68 7.0 +2I2 O7 W4 O8 89.68 7.0 +2I2 O22 W4 O20 89.68 7.0 +2I2 O22 W4 O21 89.68 7.0 +2I2 O22 W4 O8 89.68 7.0 +2I2 O20 W4 O21 89.68 7.0 +2I2 O20 W4 O8 168.32 7.43 +2I2 O21 W4 O8 89.68 7.0 +2I2 O22 W5 O21 89.68 7.0 +2I2 O22 W5 O9 89.68 7.0 +2I2 O22 W5 O10 168.94 8.32 +2I2 O22 W5 O16 89.68 7.0 +2I2 O22 W5 O23 89.68 7.0 +2I2 O21 W5 O9 89.68 7.0 +2I2 O21 W5 O10 89.68 7.0 +2I2 O21 W5 O16 168.94 8.32 +2I2 O21 W5 O23 89.68 7.0 +2I2 O9 W5 O10 89.68 7.0 +2I2 O9 W5 O16 89.68 7.0 +2I2 O9 W5 O23 168.32 7.43 +2I2 O10 W5 O16 89.68 7.0 +2I2 O10 W5 O23 89.68 7.0 +2I2 O16 W5 O23 89.68 7.0 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +2I2 chir_1 P1 O15 O18 O22 both +2I2 chir_2 P2 O14 O20 O23 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2I2 acedrg 311 'dictionary generator' +2I2 'acedrg_database' 12 'data source' +2I2 rdkit 2019.09.1 'Chemoinformatics tool' +2I2 servalcat 0.4.93 'optimization tool' +2I2 metalCoord 0.1.63 'metal coordination analysis' diff --git a/2/2J0.cif b/2/2J0.cif new file mode 100644 index 000000000..e54f65499 --- /dev/null +++ b/2/2J0.cif @@ -0,0 +1,748 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +2J0 2J0 . NON-POLYMER 75 51 . + +data_comp_2J0 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +2J0 RU RU RU RU 0.00 0.469 14.985 17.732 +2J0 C14 C14 C CR6 0 -7.425 16.098 13.872 +2J0 C13 C13 C CR66 0 -6.067 16.354 14.240 +2J0 N4 N4 N NRD6 0 -5.432 15.497 15.068 +2J0 C7 C7 C CR66 0 -4.171 15.764 15.388 +2J0 C8 C8 C CR66 0 -3.463 14.850 16.284 +2J0 C9 C9 C CR16 0 -4.075 13.705 16.810 +2J0 C11 C11 C CR16 0 -3.361 12.887 17.643 +2J0 C12 C12 C CR16 0 -2.034 13.222 17.945 +2J0 C10 C10 C CR66 0 -2.118 15.106 16.645 +2J0 N1 N1 N NRD6 1 -1.416 14.294 17.470 +2J0 C18 C18 C CR16 0 -8.047 16.988 13.032 +2J0 C17 C17 C CR16 0 -7.392 18.130 12.524 +2J0 C16 C16 C CR16 0 -6.103 18.390 12.859 +2J0 C15 C15 C CR66 0 -5.396 17.513 13.727 +2J0 N3 N3 N NRD6 0 -4.109 17.775 14.061 +2J0 C6 C6 C CR66 0 -3.502 16.918 14.879 +2J0 C5 C5 C CR66 0 -2.112 17.176 15.257 +2J0 C1 C1 C CR66 0 -1.432 16.286 16.124 +2J0 C4 C4 C CR16 0 -1.410 18.292 14.784 +2J0 C3 C3 C CR16 0 -0.111 18.480 15.173 +2J0 C2 C2 C CR16 0 0.478 17.545 16.034 +2J0 N2 N2 N NRD6 1 -0.147 16.475 16.503 +2J0 N12 N12 N NRD6 1 2.398 15.702 17.850 +2J0 C36 C36 C CR66 0 3.123 15.081 16.887 +2J0 C38 C38 C CR16 0 3.032 16.551 18.645 +2J0 N5 N5 N NRD6 1 -0.115 16.030 19.403 +2J0 C20 C20 C CR16 0 -0.633 17.231 19.618 +2J0 C21 C21 C CR16 0 -0.926 17.685 20.909 +2J0 N6 N6 N NRD6 0 -0.707 16.954 21.979 +2J0 C19 C19 C CR66 0 0.125 15.247 20.483 +2J0 C22 C22 C CR66 0 -0.172 15.706 21.795 +2J0 C23 C23 C CR16 0 0.093 14.855 22.912 +2J0 C24 C24 C CR16 0 0.619 13.626 22.745 +2J0 C25 C25 C CR66 0 0.933 13.126 21.443 +2J0 N7 N7 N NRD6 0 1.468 11.874 21.287 +2J0 C27 C27 C CR16 0 1.733 11.474 20.064 +2J0 C28 C28 C CR16 0 1.488 12.277 18.944 +2J0 C26 C26 C CR66 0 0.685 13.939 20.305 +2J0 N8 N8 N NRD6 1 0.972 13.493 19.057 +2J0 N9 N9 N NRD6 1 1.159 13.901 16.128 +2J0 C29 C29 C CR66 0 2.485 14.153 16.000 +2J0 C30 C30 C CR16 0 0.614 13.036 15.284 +2J0 C31 C31 C CR16 0 1.370 12.398 14.295 +2J0 N10 N10 N NRD6 0 2.657 12.617 14.142 +2J0 C32 C32 C CR66 0 3.255 13.506 14.996 +2J0 C33 C33 C CR16 0 4.651 13.793 14.888 +2J0 C34 C34 C CR16 0 5.250 14.665 15.721 +2J0 C35 C35 C CR66 0 4.514 15.337 16.746 +2J0 N11 N11 N NRD6 0 5.136 16.222 17.587 +2J0 C37 C37 C CR16 0 4.402 16.805 18.507 +2J0 C39 C39 C CH3 0 -8.140 14.885 14.406 +2J0 H9 H9 H H 0 -4.968 13.495 16.597 +2J0 H11 H11 H H 0 -3.751 12.113 18.009 +2J0 H12 H12 H H 0 -1.552 12.653 18.518 +2J0 H18 H18 H H 0 -8.941 16.826 12.785 +2J0 H17 H17 H H 0 -7.848 18.713 11.951 +2J0 H16 H16 H H 0 -5.670 19.156 12.517 +2J0 H4 H4 H H 0 -1.822 18.911 14.206 +2J0 H3 H3 H H 0 0.380 19.223 14.868 +2J0 H2 H2 H H 0 1.371 17.684 16.295 +2J0 H38 H38 H H 0 2.544 16.999 19.327 +2J0 H20 H20 H H 0 -0.810 17.799 18.876 +2J0 H21 H21 H H 0 -1.297 18.554 21.018 +2J0 H23 H23 H H 0 -0.104 15.160 23.782 +2J0 H24 H24 H H 0 0.784 13.086 23.500 +2J0 H27 H27 H H 0 2.105 10.608 19.936 +2J0 H28 H28 H H 0 1.697 11.943 18.078 +2J0 H30 H30 H H 0 -0.314 12.843 15.354 +2J0 H31 H31 H H 0 0.939 11.784 13.711 +2J0 H33 H33 H H 0 5.160 13.364 14.221 +2J0 H34 H34 H H 0 6.173 14.836 15.628 +2J0 H37 H37 H H 0 4.817 17.422 19.100 +2J0 H392 H392 H H 0 -7.609 14.091 14.236 +2J0 H39 H39 H H 0 -9.003 14.788 13.973 +2J0 H391 H391 H H 0 -8.272 14.981 15.362 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2J0 C14 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(CH3){1|H<1>,1|N<2>,2|C<3>} +2J0 C13 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]C){2|H<1>,3|C<3>} +2J0 N4 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|C<4>,1|N<2>,5|C<3>} +2J0 C7 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +2J0 C8 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +2J0 C9 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +2J0 C11 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +2J0 C12 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +2J0 C10 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +2J0 N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +2J0 C18 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +2J0 C17 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<2>} +2J0 C16 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +2J0 C15 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>} +2J0 N3 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +2J0 C6 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +2J0 C5 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +2J0 C1 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +2J0 C4 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +2J0 C3 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +2J0 C2 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +2J0 N2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +2J0 N12 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +2J0 C36 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +2J0 C38 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +2J0 N5 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +2J0 C20 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +2J0 C21 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +2J0 N6 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +2J0 C19 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +2J0 C22 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +2J0 C23 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +2J0 C24 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +2J0 C25 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +2J0 N7 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +2J0 C27 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +2J0 C28 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +2J0 C26 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +2J0 N8 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +2J0 N9 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +2J0 C29 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +2J0 C30 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +2J0 C31 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +2J0 N10 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +2J0 C32 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +2J0 C33 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +2J0 C34 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +2J0 C35 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +2J0 N11 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +2J0 C37 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +2J0 C39 C(C[6a]C[6a,6a]C[6a])(H)3 +2J0 H9 H(C[6a]C[6a,6a]C[6a]) +2J0 H11 H(C[6a]C[6a]2) +2J0 H12 H(C[6a]C[6a]N[6a]) +2J0 H18 H(C[6a]C[6a]2) +2J0 H17 H(C[6a]C[6a]2) +2J0 H16 H(C[6a]C[6a,6a]C[6a]) +2J0 H4 H(C[6a]C[6a,6a]C[6a]) +2J0 H3 H(C[6a]C[6a]2) +2J0 H2 H(C[6a]C[6a]N[6a]) +2J0 H38 H(C[6a]C[6a]N[6a]) +2J0 H20 H(C[6a]C[6a]N[6a]) +2J0 H21 H(C[6a]C[6a]N[6a]) +2J0 H23 H(C[6a]C[6a,6a]C[6a]) +2J0 H24 H(C[6a]C[6a,6a]C[6a]) +2J0 H27 H(C[6a]C[6a]N[6a]) +2J0 H28 H(C[6a]C[6a]N[6a]) +2J0 H30 H(C[6a]C[6a]N[6a]) +2J0 H31 H(C[6a]C[6a]N[6a]) +2J0 H33 H(C[6a]C[6a,6a]C[6a]) +2J0 H34 H(C[6a]C[6a,6a]C[6a]) +2J0 H37 H(C[6a]C[6a]N[6a]) +2J0 H392 H(CC[6a]HH) +2J0 H39 H(CC[6a]HH) +2J0 H391 H(CC[6a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +2J0 N9 RU SINGLE n 2.07 0.06 2.07 0.06 +2J0 N2 RU SINGLE n 2.07 0.06 2.07 0.06 +2J0 N1 RU SINGLE n 2.07 0.06 2.07 0.06 +2J0 RU N12 SINGLE n 2.07 0.06 2.07 0.06 +2J0 RU N8 SINGLE n 2.07 0.06 2.07 0.06 +2J0 RU N5 SINGLE n 2.07 0.06 2.07 0.06 +2J0 C17 C16 DOUBLE y 1.355 0.0100 1.355 0.0100 +2J0 C18 C17 SINGLE y 1.410 0.0101 1.410 0.0101 +2J0 C16 C15 SINGLE y 1.422 0.0100 1.422 0.0100 +2J0 C14 C18 DOUBLE y 1.371 0.0100 1.371 0.0100 +2J0 C15 N3 SINGLE y 1.355 0.0100 1.355 0.0100 +2J0 C13 C15 DOUBLE y 1.438 0.0100 1.438 0.0100 +2J0 C14 C13 SINGLE y 1.432 0.0117 1.432 0.0117 +2J0 C14 C39 SINGLE n 1.503 0.0100 1.503 0.0100 +2J0 N3 C6 DOUBLE y 1.329 0.0100 1.329 0.0100 +2J0 C31 N10 DOUBLE y 1.312 0.0100 1.312 0.0100 +2J0 N10 C32 SINGLE y 1.370 0.0100 1.370 0.0100 +2J0 C13 N4 SINGLE y 1.353 0.0153 1.353 0.0153 +2J0 C30 C31 SINGLE y 1.397 0.0157 1.397 0.0157 +2J0 C32 C33 SINGLE y 1.427 0.0100 1.427 0.0100 +2J0 C33 C34 DOUBLE y 1.343 0.0100 1.343 0.0100 +2J0 C5 C4 DOUBLE y 1.398 0.0100 1.398 0.0100 +2J0 C4 C3 SINGLE y 1.369 0.0100 1.369 0.0100 +2J0 C6 C5 SINGLE y 1.460 0.0100 1.460 0.0100 +2J0 C7 C6 SINGLE y 1.425 0.0100 1.425 0.0100 +2J0 N4 C7 DOUBLE y 1.328 0.0100 1.328 0.0100 +2J0 C29 C32 DOUBLE y 1.433 0.0200 1.433 0.0200 +2J0 C5 C1 SINGLE y 1.416 0.0200 1.416 0.0200 +2J0 C3 C2 DOUBLE y 1.402 0.0103 1.402 0.0103 +2J0 C7 C8 SINGLE y 1.460 0.0100 1.460 0.0100 +2J0 N9 C30 DOUBLE y 1.326 0.0100 1.326 0.0100 +2J0 C34 C35 SINGLE y 1.427 0.0100 1.427 0.0100 +2J0 N9 C29 SINGLE y 1.357 0.0106 1.357 0.0106 +2J0 C36 C29 SINGLE y 1.446 0.0200 1.446 0.0200 +2J0 C1 N2 DOUBLE y 1.352 0.0100 1.352 0.0100 +2J0 C10 C1 SINGLE y 1.452 0.0200 1.452 0.0200 +2J0 C2 N2 SINGLE y 1.325 0.0104 1.325 0.0104 +2J0 C8 C10 DOUBLE y 1.416 0.0200 1.416 0.0200 +2J0 C8 C9 SINGLE y 1.398 0.0100 1.398 0.0100 +2J0 C10 N1 SINGLE y 1.352 0.0100 1.352 0.0100 +2J0 C9 C11 DOUBLE y 1.369 0.0100 1.369 0.0100 +2J0 C36 C35 SINGLE y 1.433 0.0200 1.433 0.0200 +2J0 C35 N11 DOUBLE y 1.370 0.0100 1.370 0.0100 +2J0 N12 C36 DOUBLE y 1.357 0.0106 1.357 0.0106 +2J0 N11 C37 SINGLE y 1.312 0.0100 1.312 0.0100 +2J0 C11 C12 SINGLE y 1.402 0.0103 1.402 0.0103 +2J0 C12 N1 DOUBLE y 1.325 0.0104 1.325 0.0104 +2J0 N12 C38 SINGLE y 1.326 0.0100 1.326 0.0100 +2J0 C38 C37 DOUBLE y 1.397 0.0157 1.397 0.0157 +2J0 C28 N8 DOUBLE y 1.326 0.0100 1.326 0.0100 +2J0 C27 C28 SINGLE y 1.397 0.0157 1.397 0.0157 +2J0 C26 N8 SINGLE y 1.357 0.0106 1.357 0.0106 +2J0 N5 C20 DOUBLE y 1.326 0.0100 1.326 0.0100 +2J0 N5 C19 SINGLE y 1.357 0.0106 1.357 0.0106 +2J0 C20 C21 SINGLE y 1.397 0.0157 1.397 0.0157 +2J0 N7 C27 DOUBLE y 1.312 0.0100 1.312 0.0100 +2J0 C19 C26 DOUBLE y 1.446 0.0200 1.446 0.0200 +2J0 C25 C26 SINGLE y 1.433 0.0200 1.433 0.0200 +2J0 C19 C22 SINGLE y 1.433 0.0200 1.433 0.0200 +2J0 C21 N6 DOUBLE y 1.312 0.0100 1.312 0.0100 +2J0 C25 N7 SINGLE y 1.370 0.0100 1.370 0.0100 +2J0 C24 C25 DOUBLE y 1.427 0.0100 1.427 0.0100 +2J0 N6 C22 SINGLE y 1.370 0.0100 1.370 0.0100 +2J0 C22 C23 DOUBLE y 1.427 0.0100 1.427 0.0100 +2J0 C23 C24 SINGLE y 1.343 0.0100 1.343 0.0100 +2J0 C9 H9 SINGLE n 1.085 0.0150 0.943 0.0165 +2J0 C11 H11 SINGLE n 1.085 0.0150 0.941 0.0183 +2J0 C12 H12 SINGLE n 1.085 0.0150 0.942 0.0200 +2J0 C18 H18 SINGLE n 1.085 0.0150 0.942 0.0100 +2J0 C17 H17 SINGLE n 1.085 0.0150 0.936 0.0106 +2J0 C16 H16 SINGLE n 1.085 0.0150 0.944 0.0200 +2J0 C4 H4 SINGLE n 1.085 0.0150 0.943 0.0165 +2J0 C3 H3 SINGLE n 1.085 0.0150 0.941 0.0183 +2J0 C2 H2 SINGLE n 1.085 0.0150 0.942 0.0200 +2J0 C38 H38 SINGLE n 1.085 0.0150 0.951 0.0200 +2J0 C20 H20 SINGLE n 1.085 0.0150 0.951 0.0200 +2J0 C21 H21 SINGLE n 1.085 0.0150 0.951 0.0200 +2J0 C23 H23 SINGLE n 1.085 0.0150 0.943 0.0165 +2J0 C24 H24 SINGLE n 1.085 0.0150 0.943 0.0165 +2J0 C27 H27 SINGLE n 1.085 0.0150 0.951 0.0200 +2J0 C28 H28 SINGLE n 1.085 0.0150 0.951 0.0200 +2J0 C30 H30 SINGLE n 1.085 0.0150 0.951 0.0200 +2J0 C31 H31 SINGLE n 1.085 0.0150 0.951 0.0200 +2J0 C33 H33 SINGLE n 1.085 0.0150 0.943 0.0165 +2J0 C34 H34 SINGLE n 1.085 0.0150 0.943 0.0165 +2J0 C37 H37 SINGLE n 1.085 0.0150 0.951 0.0200 +2J0 C39 H392 SINGLE n 1.092 0.0100 0.970 0.0185 +2J0 C39 H39 SINGLE n 1.092 0.0100 0.970 0.0185 +2J0 C39 H391 SINGLE n 1.092 0.0100 0.970 0.0185 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +2J0 RU N9 C30 121.1445 5.0 +2J0 RU N9 C29 121.1445 5.0 +2J0 RU N2 C1 121.4075 5.0 +2J0 RU N2 C2 121.4075 5.0 +2J0 RU N1 C10 121.4075 5.0 +2J0 RU N1 C12 121.4075 5.0 +2J0 RU N12 C36 121.1445 5.0 +2J0 RU N12 C38 121.1445 5.0 +2J0 RU N8 C28 121.1445 5.0 +2J0 RU N8 C26 121.1445 5.0 +2J0 RU N5 C20 121.1445 5.0 +2J0 RU N5 C19 121.1445 5.0 +2J0 C18 C14 C13 118.992 1.50 +2J0 C18 C14 C39 121.117 1.50 +2J0 C13 C14 C39 119.892 2.46 +2J0 C15 C13 C14 120.686 3.00 +2J0 C15 C13 N4 120.962 1.50 +2J0 C14 C13 N4 118.351 1.50 +2J0 C13 N4 C7 117.968 1.50 +2J0 C6 C7 N4 121.707 1.50 +2J0 C6 C7 C8 119.623 1.50 +2J0 N4 C7 C8 118.670 1.50 +2J0 C7 C8 C10 120.424 1.50 +2J0 C7 C8 C9 121.337 1.50 +2J0 C10 C8 C9 118.239 1.50 +2J0 C8 C9 C11 119.240 1.50 +2J0 C8 C9 H9 120.369 1.50 +2J0 C11 C9 H9 120.391 1.50 +2J0 C9 C11 C12 118.678 1.50 +2J0 C9 C11 H11 120.850 1.50 +2J0 C12 C11 H11 120.472 1.50 +2J0 C11 C12 N1 124.071 1.50 +2J0 C11 C12 H12 118.169 1.50 +2J0 N1 C12 H12 117.760 1.50 +2J0 C1 C10 C8 119.954 1.50 +2J0 C1 C10 N1 117.460 1.50 +2J0 C8 C10 N1 122.586 1.50 +2J0 C10 N1 C12 117.185 1.50 +2J0 C17 C18 C14 121.973 1.50 +2J0 C17 C18 H18 119.265 1.50 +2J0 C14 C18 H18 118.757 1.50 +2J0 C16 C17 C18 119.624 1.50 +2J0 C16 C17 H17 120.090 1.50 +2J0 C18 C17 H17 120.287 1.50 +2J0 C17 C16 C15 119.753 1.50 +2J0 C17 C16 H16 120.401 1.50 +2J0 C15 C16 H16 119.846 1.53 +2J0 C16 C15 N3 120.060 1.50 +2J0 C16 C15 C13 118.978 1.50 +2J0 N3 C15 C13 120.962 1.50 +2J0 C15 N3 C6 116.692 1.50 +2J0 N3 C6 C5 118.670 1.50 +2J0 N3 C6 C7 121.707 1.50 +2J0 C5 C6 C7 119.623 1.50 +2J0 C4 C5 C6 121.337 1.50 +2J0 C4 C5 C1 118.239 1.50 +2J0 C6 C5 C1 120.424 1.50 +2J0 C5 C1 N2 122.586 1.50 +2J0 C5 C1 C10 119.954 1.50 +2J0 N2 C1 C10 117.460 1.50 +2J0 C5 C4 C3 119.240 1.50 +2J0 C5 C4 H4 120.369 1.50 +2J0 C3 C4 H4 120.391 1.50 +2J0 C4 C3 C2 118.678 1.50 +2J0 C4 C3 H3 120.850 1.50 +2J0 C2 C3 H3 120.472 1.50 +2J0 C3 C2 N2 124.071 1.50 +2J0 C3 C2 H2 118.169 1.50 +2J0 N2 C2 H2 117.760 1.50 +2J0 C1 N2 C2 117.185 1.50 +2J0 C36 N12 C38 117.711 1.50 +2J0 C29 C36 C35 119.877 1.50 +2J0 C29 C36 N12 119.908 1.50 +2J0 C35 C36 N12 120.215 1.50 +2J0 N12 C38 C37 122.153 1.50 +2J0 N12 C38 H38 118.851 3.00 +2J0 C37 C38 H38 118.996 2.52 +2J0 C20 N5 C19 117.711 1.50 +2J0 N5 C20 C21 122.153 1.50 +2J0 N5 C20 H20 118.851 3.00 +2J0 C21 C20 H20 118.996 2.52 +2J0 C20 C21 N6 122.209 1.50 +2J0 C20 C21 H21 119.032 2.52 +2J0 N6 C21 H21 118.759 1.50 +2J0 C21 N6 C22 117.496 1.50 +2J0 N5 C19 C26 119.908 1.50 +2J0 N5 C19 C22 120.215 1.50 +2J0 C26 C19 C22 119.877 1.50 +2J0 C19 C22 N6 120.215 1.50 +2J0 C19 C22 C23 119.625 1.50 +2J0 N6 C22 C23 120.160 1.50 +2J0 C22 C23 C24 120.498 1.50 +2J0 C22 C23 H23 119.696 1.50 +2J0 C24 C23 H23 119.806 1.50 +2J0 C25 C24 C23 120.498 1.50 +2J0 C25 C24 H24 119.696 1.50 +2J0 C23 C24 H24 119.806 1.50 +2J0 C26 C25 N7 120.215 1.50 +2J0 C26 C25 C24 119.625 1.50 +2J0 N7 C25 C24 120.160 1.50 +2J0 C27 N7 C25 117.496 1.50 +2J0 C28 C27 N7 122.209 1.50 +2J0 C28 C27 H27 119.032 2.52 +2J0 N7 C27 H27 118.759 1.50 +2J0 N8 C28 C27 122.153 1.50 +2J0 N8 C28 H28 118.851 3.00 +2J0 C27 C28 H28 118.996 2.52 +2J0 N8 C26 C19 119.908 1.50 +2J0 N8 C26 C25 120.215 1.50 +2J0 C19 C26 C25 119.877 1.50 +2J0 C28 N8 C26 117.711 1.50 +2J0 C30 N9 C29 117.711 1.50 +2J0 C32 C29 N9 120.215 1.50 +2J0 C32 C29 C36 119.877 1.50 +2J0 N9 C29 C36 119.908 1.50 +2J0 C31 C30 N9 122.153 1.50 +2J0 C31 C30 H30 118.996 2.52 +2J0 N9 C30 H30 118.851 3.00 +2J0 N10 C31 C30 122.209 1.50 +2J0 N10 C31 H31 118.759 1.50 +2J0 C30 C31 H31 119.032 2.52 +2J0 C31 N10 C32 117.496 1.50 +2J0 N10 C32 C33 120.160 1.50 +2J0 N10 C32 C29 120.215 1.50 +2J0 C33 C32 C29 119.625 1.50 +2J0 C32 C33 C34 120.498 1.50 +2J0 C32 C33 H33 119.696 1.50 +2J0 C34 C33 H33 119.806 1.50 +2J0 C33 C34 C35 120.498 1.50 +2J0 C33 C34 H34 119.806 1.50 +2J0 C35 C34 H34 119.696 1.50 +2J0 C34 C35 C36 119.625 1.50 +2J0 C34 C35 N11 120.160 1.50 +2J0 C36 C35 N11 120.215 1.50 +2J0 C35 N11 C37 117.496 1.50 +2J0 N11 C37 C38 122.209 1.50 +2J0 N11 C37 H37 118.759 1.50 +2J0 C38 C37 H37 119.032 2.52 +2J0 C14 C39 H392 109.588 1.50 +2J0 C14 C39 H39 109.588 1.50 +2J0 C14 C39 H391 109.588 1.50 +2J0 H392 C39 H39 109.207 2.17 +2J0 H392 C39 H391 109.207 2.17 +2J0 H39 C39 H391 109.207 2.17 +2J0 N9 RU N2 90.0 2.69 +2J0 N9 RU N1 90.0 2.69 +2J0 N9 RU N12 90.0 2.69 +2J0 N9 RU N8 90.0 2.69 +2J0 N9 RU N5 180.0 3.12 +2J0 N2 RU N1 90.0 2.69 +2J0 N2 RU N12 90.0 2.69 +2J0 N2 RU N8 180.0 3.12 +2J0 N2 RU N5 90.0 2.69 +2J0 N1 RU N12 180.0 3.12 +2J0 N1 RU N8 90.0 2.69 +2J0 N1 RU N5 90.0 2.69 +2J0 N12 RU N8 90.0 2.69 +2J0 N12 RU N5 90.0 2.69 +2J0 N8 RU N5 90.0 2.69 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +2J0 const_0 C15 C13 C14 C39 180.000 0.0 1 +2J0 const_1 C39 C14 C18 C17 180.000 0.0 1 +2J0 sp2_sp3_1 C18 C14 C39 H392 150.000 20.0 6 +2J0 const_2 C16 C17 C18 C14 0.000 0.0 1 +2J0 const_3 C15 C16 C17 C18 0.000 0.0 1 +2J0 const_4 N3 C15 C16 C17 180.000 0.0 1 +2J0 const_5 C16 C15 N3 C6 180.000 0.0 1 +2J0 const_6 C5 C6 N3 C15 180.000 0.0 1 +2J0 const_7 C4 C5 C6 N3 0.000 0.0 1 +2J0 const_8 N2 C1 C5 C4 0.000 0.0 1 +2J0 const_9 C3 C4 C5 C6 180.000 0.0 1 +2J0 const_10 C5 C1 N2 C2 0.000 0.0 1 +2J0 const_11 C2 C3 C4 C5 0.000 0.0 1 +2J0 const_12 N2 C2 C3 C4 0.000 0.0 1 +2J0 const_13 C14 C13 C15 C16 0.000 0.0 1 +2J0 const_14 C15 C13 N4 C7 0.000 0.0 1 +2J0 const_15 C3 C2 N2 C1 0.000 0.0 1 +2J0 const_16 C29 C36 N12 C38 180.000 0.0 1 +2J0 const_17 C37 C38 N12 C36 0.000 0.0 1 +2J0 const_18 C32 C29 C36 C35 0.000 0.0 1 +2J0 const_19 C34 C35 C36 C29 0.000 0.0 1 +2J0 const_20 N11 C37 C38 N12 0.000 0.0 1 +2J0 const_21 C21 C20 N5 C19 0.000 0.0 1 +2J0 const_22 C26 C19 N5 C20 180.000 0.0 1 +2J0 const_23 N5 C20 C21 N6 0.000 0.0 1 +2J0 const_24 C20 C21 N6 C22 0.000 0.0 1 +2J0 const_25 C19 C22 N6 C21 0.000 0.0 1 +2J0 const_26 N5 C19 C22 N6 0.000 0.0 1 +2J0 const_27 N5 C19 C26 N8 0.000 0.0 1 +2J0 const_28 C6 C7 N4 C13 0.000 0.0 1 +2J0 const_29 C19 C22 C23 C24 0.000 0.0 1 +2J0 const_30 C22 C23 C24 C25 0.000 0.0 1 +2J0 const_31 C23 C24 C25 C26 0.000 0.0 1 +2J0 const_32 C26 C25 N7 C27 0.000 0.0 1 +2J0 const_33 N7 C25 C26 N8 0.000 0.0 1 +2J0 const_34 C28 C27 N7 C25 0.000 0.0 1 +2J0 const_35 N7 C27 C28 N8 0.000 0.0 1 +2J0 const_36 C27 C28 N8 C26 0.000 0.0 1 +2J0 const_37 C19 C26 N8 C28 180.000 0.0 1 +2J0 const_38 C32 C29 N9 C30 0.000 0.0 1 +2J0 const_39 C31 C30 N9 C29 0.000 0.0 1 +2J0 const_40 N3 C6 C7 N4 0.000 0.0 1 +2J0 const_41 C6 C7 C8 C10 0.000 0.0 1 +2J0 const_42 N9 C29 C32 N10 0.000 0.0 1 +2J0 const_43 N9 C30 C31 N10 0.000 0.0 1 +2J0 const_44 C30 C31 N10 C32 0.000 0.0 1 +2J0 const_45 C33 C32 N10 C31 180.000 0.0 1 +2J0 const_46 N10 C32 C33 C34 180.000 0.0 1 +2J0 const_47 C32 C33 C34 C35 0.000 0.0 1 +2J0 const_48 C33 C34 C35 C36 0.000 0.0 1 +2J0 const_49 C34 C35 N11 C37 180.000 0.0 1 +2J0 const_50 C38 C37 N11 C35 0.000 0.0 1 +2J0 const_51 C7 C8 C9 C11 180.000 0.0 1 +2J0 const_52 C1 C10 C8 C7 0.000 0.0 1 +2J0 const_53 C12 C11 C9 C8 0.000 0.0 1 +2J0 const_54 C9 C11 C12 N1 0.000 0.0 1 +2J0 const_55 C11 C12 N1 C10 0.000 0.0 1 +2J0 const_56 C5 C1 C10 C8 0.000 0.0 1 +2J0 const_57 C1 C10 N1 C12 180.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +2J0 plan-12 RU 0.060 +2J0 plan-12 N9 0.060 +2J0 plan-12 C30 0.060 +2J0 plan-12 C29 0.060 +2J0 plan-13 RU 0.060 +2J0 plan-13 N2 0.060 +2J0 plan-13 C1 0.060 +2J0 plan-13 C2 0.060 +2J0 plan-14 RU 0.060 +2J0 plan-14 N1 0.060 +2J0 plan-14 C10 0.060 +2J0 plan-14 C12 0.060 +2J0 plan-15 RU 0.060 +2J0 plan-15 N12 0.060 +2J0 plan-15 C36 0.060 +2J0 plan-15 C38 0.060 +2J0 plan-16 RU 0.060 +2J0 plan-16 N8 0.060 +2J0 plan-16 C28 0.060 +2J0 plan-16 C26 0.060 +2J0 plan-17 RU 0.060 +2J0 plan-17 N5 0.060 +2J0 plan-17 C20 0.060 +2J0 plan-17 C19 0.060 +2J0 plan-1 C13 0.020 +2J0 plan-1 C14 0.020 +2J0 plan-1 C15 0.020 +2J0 plan-1 C16 0.020 +2J0 plan-1 C17 0.020 +2J0 plan-1 C18 0.020 +2J0 plan-1 C39 0.020 +2J0 plan-1 H16 0.020 +2J0 plan-1 H17 0.020 +2J0 plan-1 H18 0.020 +2J0 plan-1 N3 0.020 +2J0 plan-1 N4 0.020 +2J0 plan-2 C13 0.020 +2J0 plan-2 C14 0.020 +2J0 plan-2 C15 0.020 +2J0 plan-2 C16 0.020 +2J0 plan-2 C5 0.020 +2J0 plan-2 C6 0.020 +2J0 plan-2 C7 0.020 +2J0 plan-2 C8 0.020 +2J0 plan-2 N3 0.020 +2J0 plan-2 N4 0.020 +2J0 plan-3 C1 0.020 +2J0 plan-3 C10 0.020 +2J0 plan-3 C4 0.020 +2J0 plan-3 C5 0.020 +2J0 plan-3 C6 0.020 +2J0 plan-3 C7 0.020 +2J0 plan-3 C8 0.020 +2J0 plan-3 C9 0.020 +2J0 plan-3 N1 0.020 +2J0 plan-3 N2 0.020 +2J0 plan-3 N3 0.020 +2J0 plan-3 N4 0.020 +2J0 plan-4 C1 0.020 +2J0 plan-4 C10 0.020 +2J0 plan-4 C2 0.020 +2J0 plan-4 C3 0.020 +2J0 plan-4 C4 0.020 +2J0 plan-4 C5 0.020 +2J0 plan-4 C6 0.020 +2J0 plan-4 H2 0.020 +2J0 plan-4 H3 0.020 +2J0 plan-4 H4 0.020 +2J0 plan-4 N2 0.020 +2J0 plan-5 C29 0.020 +2J0 plan-5 C34 0.020 +2J0 plan-5 C35 0.020 +2J0 plan-5 C36 0.020 +2J0 plan-5 C37 0.020 +2J0 plan-5 C38 0.020 +2J0 plan-5 H37 0.020 +2J0 plan-5 H38 0.020 +2J0 plan-5 N11 0.020 +2J0 plan-5 N12 0.020 +2J0 plan-6 C29 0.020 +2J0 plan-6 C32 0.020 +2J0 plan-6 C33 0.020 +2J0 plan-6 C34 0.020 +2J0 plan-6 C35 0.020 +2J0 plan-6 C36 0.020 +2J0 plan-6 H33 0.020 +2J0 plan-6 H34 0.020 +2J0 plan-6 N10 0.020 +2J0 plan-6 N11 0.020 +2J0 plan-6 N12 0.020 +2J0 plan-6 N9 0.020 +2J0 plan-7 C19 0.020 +2J0 plan-7 C20 0.020 +2J0 plan-7 C21 0.020 +2J0 plan-7 C22 0.020 +2J0 plan-7 C23 0.020 +2J0 plan-7 C26 0.020 +2J0 plan-7 H20 0.020 +2J0 plan-7 H21 0.020 +2J0 plan-7 N5 0.020 +2J0 plan-7 N6 0.020 +2J0 plan-8 C19 0.020 +2J0 plan-8 C22 0.020 +2J0 plan-8 C23 0.020 +2J0 plan-8 C24 0.020 +2J0 plan-8 C25 0.020 +2J0 plan-8 C26 0.020 +2J0 plan-8 H23 0.020 +2J0 plan-8 H24 0.020 +2J0 plan-8 N5 0.020 +2J0 plan-8 N6 0.020 +2J0 plan-8 N7 0.020 +2J0 plan-8 N8 0.020 +2J0 plan-9 C19 0.020 +2J0 plan-9 C24 0.020 +2J0 plan-9 C25 0.020 +2J0 plan-9 C26 0.020 +2J0 plan-9 C27 0.020 +2J0 plan-9 C28 0.020 +2J0 plan-9 H27 0.020 +2J0 plan-9 H28 0.020 +2J0 plan-9 N7 0.020 +2J0 plan-9 N8 0.020 +2J0 plan-10 C29 0.020 +2J0 plan-10 C30 0.020 +2J0 plan-10 C31 0.020 +2J0 plan-10 C32 0.020 +2J0 plan-10 C33 0.020 +2J0 plan-10 C36 0.020 +2J0 plan-10 H30 0.020 +2J0 plan-10 H31 0.020 +2J0 plan-10 N10 0.020 +2J0 plan-10 N9 0.020 +2J0 plan-11 C1 0.020 +2J0 plan-11 C10 0.020 +2J0 plan-11 C11 0.020 +2J0 plan-11 C12 0.020 +2J0 plan-11 C7 0.020 +2J0 plan-11 C8 0.020 +2J0 plan-11 C9 0.020 +2J0 plan-11 H11 0.020 +2J0 plan-11 H12 0.020 +2J0 plan-11 H9 0.020 +2J0 plan-11 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2J0 ring-1 C14 YES +2J0 ring-1 C13 YES +2J0 ring-1 C18 YES +2J0 ring-1 C17 YES +2J0 ring-1 C16 YES +2J0 ring-1 C15 YES +2J0 ring-2 C13 YES +2J0 ring-2 N4 YES +2J0 ring-2 C7 YES +2J0 ring-2 C15 YES +2J0 ring-2 N3 YES +2J0 ring-2 C6 YES +2J0 ring-3 C7 YES +2J0 ring-3 C8 YES +2J0 ring-3 C10 YES +2J0 ring-3 C6 YES +2J0 ring-3 C5 YES +2J0 ring-3 C1 YES +2J0 ring-4 C5 YES +2J0 ring-4 C1 YES +2J0 ring-4 C4 YES +2J0 ring-4 C3 YES +2J0 ring-4 C2 YES +2J0 ring-4 N2 YES +2J0 ring-5 N12 YES +2J0 ring-5 C36 YES +2J0 ring-5 C38 YES +2J0 ring-5 C35 YES +2J0 ring-5 N11 YES +2J0 ring-5 C37 YES +2J0 ring-6 C36 YES +2J0 ring-6 C29 YES +2J0 ring-6 C32 YES +2J0 ring-6 C33 YES +2J0 ring-6 C34 YES +2J0 ring-6 C35 YES +2J0 ring-7 N5 YES +2J0 ring-7 C20 YES +2J0 ring-7 C21 YES +2J0 ring-7 N6 YES +2J0 ring-7 C19 YES +2J0 ring-7 C22 YES +2J0 ring-8 C19 YES +2J0 ring-8 C22 YES +2J0 ring-8 C23 YES +2J0 ring-8 C24 YES +2J0 ring-8 C25 YES +2J0 ring-8 C26 YES +2J0 ring-9 C25 YES +2J0 ring-9 N7 YES +2J0 ring-9 C27 YES +2J0 ring-9 C28 YES +2J0 ring-9 C26 YES +2J0 ring-9 N8 YES +2J0 ring-10 N9 YES +2J0 ring-10 C29 YES +2J0 ring-10 C30 YES +2J0 ring-10 C31 YES +2J0 ring-10 N10 YES +2J0 ring-10 C32 YES +2J0 ring-11 C8 YES +2J0 ring-11 C9 YES +2J0 ring-11 C11 YES +2J0 ring-11 C12 YES +2J0 ring-11 C10 YES +2J0 ring-11 N1 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2J0 acedrg 311 'dictionary generator' +2J0 'acedrg_database' 12 'data source' +2J0 rdkit 2019.09.1 'Chemoinformatics tool' +2J0 servalcat 0.4.93 'optimization tool' +2J0 metalCoord 0.1.63 'metal coordination analysis' diff --git a/2/2MO.cif b/2/2MO.cif index 1d1ce7cab..c30c8b377 100644 --- a/2/2MO.cif +++ b/2/2MO.cif @@ -7,31 +7,22 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2MO 2MO 'MOLYBDENUM (IV)OXIDE ' NON-POLYMER 3 3 . +2MO 2MO "MOLYBDENUM (IV)OXIDE" NON-POLYMER 2 0 . data_comp_2MO loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2MO OT2 O O 0.000 0.000 0.000 0.000 -2MO MO MO MO 0.000 -1.681 -0.463 0.000 -2MO OT1 O O 0.000 -2.922 0.761 0.000 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -2MO OT2 n/a MO START -2MO MO OT2 OT1 . -2MO OT1 MO . END +2MO MO MO MO MO 0.00 -5.289 53.043 74.903 +2MO OT1 OT1 O O -2.00 -5.754 54.403 74.073 +2MO OT2 OT2 O O -2.00 -6.329 53.440 76.135 loop_ _chem_comp_bond.comp_id @@ -42,8 +33,19 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2MO OT1 MO double 1.865 0.020 1.865 0.020 -2MO MO OT2 double 1.865 0.020 1.865 0.020 +2MO MO OT1 DOUB 1.66 0.02 1.66 0.02 +2MO MO OT2 DOUB 1.66 0.02 1.66 0.02 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2MO acedrg 311 'dictionary generator' +2MO 'acedrg_database' 12 'data source' +2MO rdkit 2019.09.1 'Chemoinformatics tool' +2MO metalCoord 0.1.63 'metal coordination analysis' +2MO servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -52,19 +54,4 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2MO OT2 MO OT1 120.000 3.000 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -2MO chir_01 MO . . OT2 cross3 OT1 . . . . +2MO OT2 MO OT1 90.0 5.0 diff --git a/2/2PT.cif b/2/2PT.cif index 41c4f671b..fe77c5a17 100644 --- a/2/2PT.cif +++ b/2/2PT.cif @@ -7,76 +7,76 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2PT 2PT '1-[2-(ACRIDIN-9-YLAMINO)ETHYL]-1,3-D' NON-POLYMER 58 28 . +2PT 2PT 1-[2-(ACRIDIN-9-YLAMINO)ETHYL]-1,3-DIMETHYLTHIOUREA-PLATINUM(II)-ETHANE-1,2-DIAMINE NON-POLYMER 56 27 . data_comp_2PT loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2PT C24 C CH3 0.000 0.000 0.000 0.000 -2PT H241 H H 0.000 0.917 -0.520 0.114 -2PT H242 H H 0.000 -0.532 -0.405 -0.823 -2PT H243 H H 0.000 0.199 1.025 -0.182 -2PT N7 N NH1 0.000 -0.800 -0.138 1.219 -2PT H7N H H 0.000 -0.409 -0.673 1.981 -2PT C7 C CH1 0.000 -2.003 0.392 1.389 -2PT H7 H H 0.000 -1.549 1.305 1.798 -2PT S S S2 0.000 -2.679 1.316 0.051 -2PT PT PT PT 2.000 -3.168 3.505 0.569 -2PT N5 N NT2 0.000 -3.739 5.453 0.943 -2PT HN51 H H 0.000 -3.200 6.078 0.321 -2PT HN52 H H 0.000 -3.519 5.676 1.927 -2PT C6 C CH2 0.000 -5.205 5.647 0.700 -2PT H62 H H 0.000 -5.865 4.974 1.253 -2PT H61 H H 0.000 -5.566 6.673 0.802 -2PT N4 N NT2 0.000 -1.662 3.939 1.820 -2PT H41 H H 0.000 -0.780 3.636 1.376 -2PT H42 H H 0.000 -1.807 3.406 2.693 -2PT C5 C CH2 0.000 -1.590 5.390 2.129 -2PT H52 H H 0.000 -0.921 6.028 1.547 -2PT H51 H H 0.000 -1.585 5.715 3.171 -2PT N6 N N 0.000 -2.634 0.180 2.543 -2PT C23 C CH3 0.000 -2.022 -0.602 3.629 -2PT H233 H H 0.000 -1.097 -0.164 3.906 -2PT H232 H H 0.000 -2.669 -0.614 4.469 -2PT H231 H H 0.000 -1.854 -1.596 3.302 -2PT C8 C CH2 0.000 -3.969 0.705 2.888 -2PT H81 H H 0.000 -4.275 1.379 2.086 -2PT H82 H H 0.000 -3.870 1.269 3.818 -2PT C9 C CH2 0.000 -5.023 -0.392 3.065 -2PT H91 H H 0.000 -4.888 -0.858 4.044 -2PT H92 H H 0.000 -4.886 -1.143 2.284 -2PT N8 N NH1 0.000 -6.377 0.171 2.971 -2PT H8 H H 0.000 -6.645 0.745 3.758 -2PT C10 C CR6 0.000 -7.330 0.056 2.014 -2PT C22 C CR66 0.000 -7.055 -0.200 0.639 -2PT C21 C CR16 0.000 -5.747 -0.293 0.123 -2PT H21 H H 0.000 -4.901 -0.151 0.785 -2PT C20 C CR16 0.000 -5.523 -0.566 -1.233 -2PT H20 H H 0.000 -4.509 -0.636 -1.608 -2PT C19 C CR16 0.000 -6.600 -0.749 -2.105 -2PT H19 H H 0.000 -6.424 -0.976 -3.150 -2PT C18 C CR16 0.000 -7.906 -0.638 -1.619 -2PT H18 H H 0.000 -8.747 -0.765 -2.290 -2PT C17 C CR66 0.000 -8.128 -0.361 -0.261 -2PT N9 N NR16 1.000 -9.414 -0.192 0.193 -2PT H9 H H 0.000 -10.193 -0.275 -0.491 -2PT C11 C CR66 0.000 -8.680 0.183 2.438 -2PT C16 C CR66 0.000 -9.724 0.082 1.501 -2PT C15 C CR16 0.000 -11.065 0.196 1.895 -2PT H15 H H 0.000 -11.856 0.123 1.159 -2PT C14 C CR16 0.000 -11.380 0.405 3.243 -2PT H14 H H 0.000 -12.414 0.494 3.551 -2PT C13 C CR16 0.000 -10.354 0.497 4.191 -2PT H13 H H 0.000 -10.597 0.652 5.235 -2PT C12 C CR16 0.000 -9.013 0.390 3.794 -2PT H12 H H 0.000 -8.226 0.468 4.534 +2PT PT PT PT PT 0.00 -3.200 2.899 3.936 +2PT S S S S1 0 -2.746 0.672 4.234 +2PT N6 N6 N NH0 0 -5.194 -0.205 3.465 +2PT N7 N7 N NH1 0 -4.206 -1.156 5.473 +2PT N8 N8 N NH1 0 -4.118 -0.424 -0.139 +2PT N9 N9 N NR16 1 -0.478 0.317 -2.167 +2PT C7 C7 C C 0 -4.147 -0.274 4.404 +2PT C8 C8 C CH2 0 -5.004 0.275 2.076 +2PT C9 C9 C CH2 0 -4.700 -0.889 1.135 +2PT C10 C10 C CR6 0 -2.874 -0.205 -0.727 +2PT C11 C11 C CR66 0 -2.891 0.317 -2.132 +2PT C12 C12 C CR16 0 -4.068 0.603 -2.880 +2PT C13 C13 C CR16 0 -4.017 1.079 -4.159 +2PT C14 C14 C CR16 0 -2.792 1.302 -4.776 +2PT C15 C15 C CR16 0 -1.622 1.047 -4.110 +2PT C16 C16 C CR66 0 -1.661 0.555 -2.788 +2PT C17 C17 C CR66 0 -0.372 -0.155 -0.899 +2PT C18 C18 C CR16 0 0.926 -0.355 -0.382 +2PT C19 C19 C CR16 0 1.086 -0.830 0.893 +2PT C20 C20 C CR16 0 -0.014 -1.115 1.677 +2PT C21 C21 C CR16 0 -1.277 -0.927 1.192 +2PT C22 C22 C CR66 0 -1.520 -0.438 -0.121 +2PT C23 C23 C CH3 0 -6.611 -0.517 3.830 +2PT C24 C24 C CH3 0 -3.300 -1.168 6.611 +2PT C5 C5 C CH2 0 -5.057 4.376 5.437 +2PT C6 C6 C CH2 0 -4.777 5.174 4.187 +2PT N5 N5 N N32 1 -3.464 4.831 3.630 +2PT N4 N4 N N32 1 -4.749 2.958 5.225 +2PT H7N H7N H H 0 -4.786 -1.803 5.476 +2PT H8 H8 H H 0 -4.872 -0.290 -0.574 +2PT H9 H9 H H 0 0.266 0.480 -2.613 +2PT H81 H81 H H 0 -4.272 0.919 2.036 +2PT H82 H82 H H 0 -5.810 0.736 1.762 +2PT H91 H91 H H 0 -4.086 -1.521 1.573 +2PT H92 H92 H H 0 -5.536 -1.376 0.946 +2PT H12 H12 H H 0 -4.908 0.465 -2.492 +2PT H13 H13 H H 0 -4.816 1.258 -4.624 +2PT H14 H14 H H 0 -2.763 1.630 -5.659 +2PT H15 H15 H H 0 -0.796 1.201 -4.536 +2PT H18 H18 H H 0 1.683 -0.165 -0.910 +2PT H19 H19 H H 0 1.954 -0.963 1.235 +2PT H20 H20 H H 0 0.107 -1.440 2.553 +2PT H21 H21 H H 0 -1.994 -1.125 1.746 +2PT H231 H231 H H 0 -6.690 -0.629 4.792 +2PT H232 H232 H H 0 -6.885 -1.339 3.387 +2PT H233 H233 H H 0 -7.196 0.211 3.549 +2PT H241 H241 H H 0 -2.404 -1.398 6.318 +2PT H242 H242 H H 0 -3.597 -1.832 7.253 +2PT H243 H243 H H 0 -3.298 -0.296 7.037 +2PT H51 H51 H H 0 -6.004 4.474 5.681 +2PT H52 H52 H H 0 -4.510 4.725 6.175 +2PT H61 H61 H H 0 -4.802 6.133 4.402 +2PT H62 H62 H H 0 -5.475 4.989 3.520 +2PT HN51 HN51 H H 0 -3.417 5.062 2.781 +2PT HN52 HN52 H H 0 -2.828 5.269 4.056 +2PT H41 H41 H H 0 -4.596 2.553 5.993 +2PT H42 H42 H H 0 -5.435 2.552 4.848 loop_ _chem_comp_tree.comp_id @@ -84,139 +84,200 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -2PT C24 n/a N7 START -2PT H241 C24 . . -2PT H242 C24 . . -2PT H243 C24 . . -2PT N7 C24 C7 . -2PT H7N N7 . . -2PT C7 N7 N6 . -2PT H7 C7 . . -2PT S C7 PT . -2PT PT S N4 . -2PT N5 PT C6 . -2PT HN51 N5 . . -2PT HN52 N5 . . -2PT C6 N5 H61 . -2PT H62 C6 . . -2PT H61 C6 . . -2PT N4 PT C5 . -2PT H41 N4 . . -2PT H42 N4 . . -2PT C5 N4 H51 . -2PT H52 C5 . . -2PT H51 C5 . . -2PT N6 C7 C8 . -2PT C23 N6 H231 . -2PT H233 C23 . . -2PT H232 C23 . . -2PT H231 C23 . . -2PT C8 N6 C9 . -2PT H81 C8 . . -2PT H82 C8 . . -2PT C9 C8 N8 . -2PT H91 C9 . . -2PT H92 C9 . . -2PT N8 C9 C10 . -2PT H8 N8 . . -2PT C10 N8 C11 . -2PT C22 C10 C17 . -2PT C21 C22 C20 . -2PT H21 C21 . . -2PT C20 C21 C19 . -2PT H20 C20 . . -2PT C19 C20 C18 . -2PT H19 C19 . . -2PT C18 C19 H18 . -2PT H18 C18 . . -2PT C17 C22 N9 . -2PT N9 C17 H9 . -2PT H9 N9 . . -2PT C11 C10 C16 . -2PT C16 C11 C15 . -2PT C15 C16 C14 . -2PT H15 C15 . . -2PT C14 C15 C13 . -2PT H14 C14 . . -2PT C13 C14 C12 . -2PT H13 C13 . . -2PT C12 C13 H12 . -2PT H12 C12 . END -2PT N9 C16 . ADD -2PT C11 C12 . ADD -2PT C17 C18 . ADD -2PT C5 C6 . ADD +2PT C24 n/a N7 START +2PT H241 C24 . . +2PT H242 C24 . . +2PT H243 C24 . . +2PT N7 C24 C7 . +2PT H7N N7 . . +2PT C7 N7 N6 . +2PT H7 C7 . . +2PT S C7 PT . +2PT PT S N4 . +2PT N5 PT C6 . +2PT HN51 N5 . . +2PT HN52 N5 . . +2PT C6 N5 H61 . +2PT H62 C6 . . +2PT H61 C6 . . +2PT N4 PT C5 . +2PT H41 N4 . . +2PT H42 N4 . . +2PT C5 N4 H51 . +2PT H52 C5 . . +2PT H51 C5 . . +2PT N6 C7 C8 . +2PT C23 N6 H231 . +2PT H233 C23 . . +2PT H232 C23 . . +2PT H231 C23 . . +2PT C8 N6 C9 . +2PT H81 C8 . . +2PT H82 C8 . . +2PT C9 C8 N8 . +2PT H91 C9 . . +2PT H92 C9 . . +2PT N8 C9 C10 . +2PT H8 N8 . . +2PT C10 N8 C11 . +2PT C22 C10 C17 . +2PT C21 C22 C20 . +2PT H21 C21 . . +2PT C20 C21 C19 . +2PT H20 C20 . . +2PT C19 C20 C18 . +2PT H19 C19 . . +2PT C18 C19 H18 . +2PT H18 C18 . . +2PT C17 C22 N9 . +2PT N9 C17 H9 . +2PT H9 N9 . . +2PT C11 C10 C16 . +2PT C16 C11 C15 . +2PT C15 C16 C14 . +2PT H15 C15 . . +2PT C14 C15 C13 . +2PT H14 C14 . . +2PT C13 C14 C12 . +2PT H13 C13 . . +2PT C12 C13 H12 . +2PT H12 C12 . END +2PT N9 C16 . ADD +2PT C11 C12 . ADD +2PT C17 C18 . ADD +2PT C5 C6 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2PT S S(CNN) +2PT N6 N(CCHH)(CH3)(CNS) +2PT N7 N(CH3)(CNS)(H) +2PT N8 N(C[6]C[6,6a]2)(CCHH)(H) +2PT N9 N[6](C[6,6a]C[6,6a]C[6a])2(H){2|H<1>,5|C<3>} +2PT C7 C(NCC)(NCH)(S) +2PT C8 C(CHHN)(NCC)(H)2 +2PT C9 C(NC[6]H)(CHHN)(H)2 +2PT C10 C[6](C[6,6a]C[6,6a]C[6a])2(NCH){1|N<3>,2|H<1>,4|C<3>} +2PT C11 C[6,6a](C[6,6a]C[6a]N[6])(C[6]C[6,6a]N)(C[6a]C[6a]H){3|C<3>,3|H<1>} +2PT C12 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<3>} +2PT C13 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +2PT C14 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +2PT C15 C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +2PT C16 C[6,6a](C[6,6a]C[6a]C[6])(N[6]C[6,6a]H)(C[6a]C[6a]H){1|N<3>,2|H<1>,3|C<3>} +2PT C17 C[6,6a](C[6,6a]C[6a]C[6])(N[6]C[6,6a]H)(C[6a]C[6a]H){1|N<3>,2|H<1>,3|C<3>} +2PT C18 C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +2PT C19 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +2PT C20 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +2PT C21 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<3>} +2PT C22 C[6,6a](C[6,6a]C[6a]N[6])(C[6]C[6,6a]N)(C[6a]C[6a]H){3|C<3>,3|H<1>} +2PT C23 C(NCC)(H)3 +2PT C24 C(NCH)(H)3 +2PT C5 C(CHHN)(NHH)(H)2 +2PT C6 C(CHHN)(NHH)(H)2 +2PT N5 N(CCHH)(H)2 +2PT N4 N(CCHH)(H)2 +2PT H7N H(NCC) +2PT H8 H(NC[6]C) +2PT H9 H(N[6]C[6,6a]2) +2PT H81 H(CCHN) +2PT H82 H(CCHN) +2PT H91 H(CCHN) +2PT H92 H(CCHN) +2PT H12 H(C[6a]C[6,6a]C[6a]) +2PT H13 H(C[6a]C[6a]2) +2PT H14 H(C[6a]C[6a]2) +2PT H15 H(C[6a]C[6,6a]C[6a]) +2PT H18 H(C[6a]C[6,6a]C[6a]) +2PT H19 H(C[6a]C[6a]2) +2PT H20 H(C[6a]C[6a]2) +2PT H21 H(C[6a]C[6,6a]C[6a]) +2PT H231 H(CHHN) +2PT H232 H(CHHN) +2PT H233 H(CHHN) +2PT H241 H(CHHN) +2PT H242 H(CHHN) +2PT H243 H(CHHN) +2PT H51 H(CCHN) +2PT H52 H(CCHN) +2PT H61 H(CCHN) +2PT H62 H(CCHN) +2PT HN51 H(NCH) +2PT HN52 H(NCH) +2PT H41 H(NCH) +2PT H42 H(NCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2PT S C7 single 1.765 0.020 1.765 0.020 -2PT PT S single 2.325 0.020 2.325 0.020 -2PT N6 C7 single 1.455 0.020 1.455 0.020 -2PT C8 N6 single 1.455 0.020 1.455 0.020 -2PT C23 N6 single 1.455 0.020 1.455 0.020 -2PT C7 N7 single 1.450 0.020 1.450 0.020 -2PT N7 C24 single 1.450 0.020 1.450 0.020 -2PT H7N N7 single 1.036 0.016 0.914 0.007 -2PT N8 C9 single 1.450 0.020 1.450 0.020 -2PT C10 N8 single 1.350 0.020 1.350 0.020 -2PT H8 N8 single 1.016 0.010 0.899 0.007 -2PT N9 C16 double 1.337 0.020 1.337 0.020 -2PT N9 C17 single 1.337 0.020 1.337 0.020 -2PT H9 N9 single 1.016 0.010 0.899 0.007 -2PT H7 C7 single 1.089 0.010 0.989 0.005 -2PT C9 C8 single 1.524 0.020 1.524 0.020 -2PT H81 C8 single 1.089 0.010 0.989 0.005 -2PT H82 C8 single 1.089 0.010 0.989 0.005 -2PT H91 C9 single 1.089 0.010 0.989 0.005 -2PT H92 C9 single 1.089 0.010 0.989 0.005 -2PT C11 C10 double 1.490 0.020 1.490 0.020 -2PT C22 C10 single 1.490 0.020 1.490 0.020 -2PT C11 C12 single 1.390 0.020 1.390 0.020 -2PT C16 C11 single 1.490 0.020 1.490 0.020 -2PT C12 C13 double 1.390 0.020 1.390 0.020 -2PT H12 C12 single 1.082 0.013 0.975 0.010 -2PT C13 C14 single 1.390 0.020 1.390 0.020 -2PT H13 C13 single 1.082 0.013 0.975 0.010 -2PT C14 C15 double 1.390 0.020 1.390 0.020 -2PT H14 C14 single 1.082 0.013 0.975 0.010 -2PT C15 C16 single 1.390 0.020 1.390 0.020 -2PT H15 C15 single 1.082 0.013 0.975 0.010 -2PT C17 C18 single 1.390 0.020 1.390 0.020 -2PT C17 C22 double 1.490 0.020 1.490 0.020 -2PT C18 C19 double 1.390 0.020 1.390 0.020 -2PT H18 C18 single 1.082 0.013 0.975 0.010 -2PT C19 C20 single 1.390 0.020 1.390 0.020 -2PT H19 C19 single 1.082 0.013 0.975 0.010 -2PT C20 C21 double 1.390 0.020 1.390 0.020 -2PT H20 C20 single 1.082 0.013 0.975 0.010 -2PT C21 C22 single 1.390 0.020 1.390 0.020 -2PT H21 C21 single 1.082 0.013 0.975 0.010 -2PT H231 C23 single 1.089 0.010 0.989 0.005 -2PT H232 C23 single 1.089 0.010 0.989 0.005 -2PT H233 C23 single 1.089 0.010 0.989 0.005 -2PT H241 C24 single 1.089 0.010 0.989 0.005 -2PT H242 C24 single 1.089 0.010 0.989 0.005 -2PT H243 C24 single 1.089 0.010 0.989 0.005 -2PT C5 C6 single 1.524 0.020 1.524 0.020 -2PT C5 N4 single 1.472 0.020 1.472 0.020 -2PT H51 C5 single 1.089 0.010 0.989 0.005 -2PT H52 C5 single 1.089 0.010 0.989 0.005 -2PT C6 N5 single 1.472 0.020 1.472 0.020 -2PT H61 C6 single 1.089 0.010 0.989 0.005 -2PT H62 C6 single 1.089 0.010 0.989 0.005 -2PT N5 PT single 2.035 0.020 2.035 0.020 -2PT HN51 N5 single 1.036 0.016 0.914 0.007 -2PT HN52 N5 single 1.036 0.016 0.914 0.007 -2PT N4 PT single 2.035 0.020 2.035 0.020 -2PT H41 N4 single 1.036 0.016 0.914 0.007 -2PT H42 N4 single 1.036 0.016 0.914 0.007 +2PT S PT SINGLE n 2.29 0.03 2.29 0.03 +2PT N5 PT SINGLE n 1.97 0.02 1.97 0.02 +2PT PT N4 SINGLE n 2.01 0.03 2.01 0.03 +2PT S C7 DOUBLE n 1.674 0.0190 1.674 0.0190 +2PT N6 C7 SINGLE n 1.344 0.0200 1.344 0.0200 +2PT N6 C8 SINGLE n 1.470 0.0100 1.470 0.0100 +2PT N6 C23 SINGLE n 1.450 0.0200 1.450 0.0200 +2PT N7 C7 SINGLE n 1.341 0.0200 1.341 0.0200 +2PT N7 C24 SINGLE n 1.451 0.0100 1.451 0.0100 +2PT N8 C9 SINGLE n 1.465 0.0133 1.465 0.0133 +2PT N8 C10 SINGLE n 1.335 0.0200 1.335 0.0200 +2PT N9 C16 DOUBLE y 1.360 0.0100 1.360 0.0100 +2PT N9 C17 SINGLE y 1.360 0.0100 1.360 0.0100 +2PT C8 C9 SINGLE n 1.525 0.0100 1.525 0.0100 +2PT C10 C11 DOUBLE y 1.448 0.0200 1.448 0.0200 +2PT C10 C22 SINGLE y 1.448 0.0200 1.448 0.0200 +2PT C11 C12 SINGLE y 1.417 0.0100 1.417 0.0100 +2PT C11 C16 SINGLE y 1.411 0.0110 1.411 0.0110 +2PT C12 C13 DOUBLE y 1.366 0.0100 1.366 0.0100 +2PT C13 C14 SINGLE y 1.397 0.0156 1.397 0.0156 +2PT C14 C15 DOUBLE y 1.375 0.0130 1.375 0.0130 +2PT C15 C16 SINGLE y 1.411 0.0100 1.411 0.0100 +2PT C17 C18 DOUBLE y 1.411 0.0100 1.411 0.0100 +2PT C17 C22 SINGLE y 1.411 0.0110 1.411 0.0110 +2PT C18 C19 SINGLE y 1.375 0.0130 1.375 0.0130 +2PT C19 C20 DOUBLE y 1.387 0.0144 1.387 0.0144 +2PT C20 C21 SINGLE y 1.366 0.0100 1.366 0.0100 +2PT C21 C22 DOUBLE y 1.417 0.0100 1.417 0.0100 +2PT C5 C6 SINGLE n 1.510 0.0135 1.510 0.0135 +2PT C5 N4 SINGLE n 1.467 0.0200 1.467 0.0200 +2PT C6 N5 SINGLE n 1.467 0.0200 1.467 0.0200 +2PT N7 H7N SINGLE n 1.013 0.0120 0.871 0.0200 +2PT N8 H8 SINGLE n 1.013 0.0120 0.888 0.0200 +2PT N9 H9 SINGLE n 1.013 0.0120 0.883 0.0200 +2PT C8 H81 SINGLE n 1.092 0.0100 0.979 0.0152 +2PT C8 H82 SINGLE n 1.092 0.0100 0.979 0.0152 +2PT C9 H91 SINGLE n 1.092 0.0100 0.986 0.0100 +2PT C9 H92 SINGLE n 1.092 0.0100 0.986 0.0100 +2PT C12 H12 SINGLE n 1.085 0.0150 0.941 0.0183 +2PT C13 H13 SINGLE n 1.085 0.0150 0.942 0.0190 +2PT C14 H14 SINGLE n 1.085 0.0150 0.942 0.0180 +2PT C15 H15 SINGLE n 1.085 0.0150 0.942 0.0155 +2PT C18 H18 SINGLE n 1.085 0.0150 0.942 0.0155 +2PT C19 H19 SINGLE n 1.085 0.0150 0.942 0.0180 +2PT C20 H20 SINGLE n 1.085 0.0150 0.942 0.0190 +2PT C21 H21 SINGLE n 1.085 0.0150 0.941 0.0183 +2PT C23 H231 SINGLE n 1.092 0.0100 0.973 0.0189 +2PT C23 H232 SINGLE n 1.092 0.0100 0.973 0.0189 +2PT C23 H233 SINGLE n 1.092 0.0100 0.973 0.0189 +2PT C24 H241 SINGLE n 1.092 0.0100 0.970 0.0200 +2PT C24 H242 SINGLE n 1.092 0.0100 0.970 0.0200 +2PT C24 H243 SINGLE n 1.092 0.0100 0.970 0.0200 +2PT C5 H51 SINGLE n 1.092 0.0100 0.983 0.0200 +2PT C5 H52 SINGLE n 1.092 0.0100 0.983 0.0200 +2PT C6 H61 SINGLE n 1.092 0.0100 0.983 0.0200 +2PT C6 H62 SINGLE n 1.092 0.0100 0.983 0.0200 +2PT N5 HN51 SINGLE n 1.018 0.0520 0.881 0.0200 +2PT N5 HN52 SINGLE n 1.018 0.0520 0.881 0.0200 +2PT N4 H41 SINGLE n 1.018 0.0520 0.881 0.0200 +2PT N4 H42 SINGLE n 1.018 0.0520 0.881 0.0200 loop_ _chem_comp_angle.comp_id @@ -225,115 +286,112 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2PT H241 C24 H242 109.470 3.000 -2PT H241 C24 H243 109.470 3.000 -2PT H242 C24 H243 109.470 3.000 -2PT H241 C24 N7 109.470 3.000 -2PT H242 C24 N7 109.470 3.000 -2PT H243 C24 N7 109.470 3.000 -2PT C24 N7 H7N 118.500 3.000 -2PT C24 N7 C7 120.000 3.000 -2PT H7N N7 C7 118.500 3.000 -2PT N7 C7 H7 108.550 3.000 -2PT N7 C7 S 109.500 3.000 -2PT N7 C7 N6 109.500 3.000 -2PT H7 C7 S 109.500 3.000 -2PT H7 C7 N6 109.470 3.000 -2PT S C7 N6 109.500 3.000 -2PT C7 S PT 114.196 3.000 -2PT S PT N5 180.000 3.000 -2PT S PT N4 90.000 3.000 -2PT N5 PT N4 90.000 3.000 -2PT PT N5 HN51 109.500 3.000 -2PT PT N5 HN52 109.500 3.000 -2PT PT N5 C6 109.500 3.000 -2PT HN51 N5 HN52 109.500 3.000 -2PT HN51 N5 C6 109.500 3.000 -2PT HN52 N5 C6 109.500 3.000 -2PT N5 C6 H62 109.500 3.000 -2PT N5 C6 H61 109.500 3.000 -2PT N5 C6 C5 109.500 3.000 -2PT H62 C6 H61 107.900 3.000 -2PT H62 C6 C5 109.470 3.000 -2PT H61 C6 C5 109.470 3.000 -2PT PT N4 H41 109.500 3.000 -2PT PT N4 H42 109.500 3.000 -2PT PT N4 C5 109.500 3.000 -2PT H41 N4 H42 109.500 3.000 -2PT H41 N4 C5 109.500 3.000 -2PT H42 N4 C5 109.500 3.000 -2PT N4 C5 H52 109.500 3.000 -2PT N4 C5 H51 109.500 3.000 -2PT N4 C5 C6 109.500 3.000 -2PT H52 C5 H51 107.900 3.000 -2PT H52 C5 C6 109.470 3.000 -2PT H51 C5 C6 109.470 3.000 -2PT C7 N6 C23 120.000 3.000 -2PT C7 N6 C8 112.000 3.000 -2PT C23 N6 C8 120.000 3.000 -2PT N6 C23 H233 109.470 3.000 -2PT N6 C23 H232 109.470 3.000 -2PT N6 C23 H231 109.470 3.000 -2PT H233 C23 H232 109.470 3.000 -2PT H233 C23 H231 109.470 3.000 -2PT H232 C23 H231 109.470 3.000 -2PT N6 C8 H81 109.470 3.000 -2PT N6 C8 H82 109.470 3.000 -2PT N6 C8 C9 105.000 3.000 -2PT H81 C8 H82 107.900 3.000 -2PT H81 C8 C9 109.470 3.000 -2PT H82 C8 C9 109.470 3.000 -2PT C8 C9 H91 109.470 3.000 -2PT C8 C9 H92 109.470 3.000 -2PT C8 C9 N8 112.000 3.000 -2PT H91 C9 H92 107.900 3.000 -2PT H91 C9 N8 109.470 3.000 -2PT H92 C9 N8 109.470 3.000 -2PT C9 N8 H8 118.500 3.000 -2PT C9 N8 C10 120.000 3.000 -2PT H8 N8 C10 120.000 3.000 -2PT N8 C10 C22 120.000 3.000 -2PT N8 C10 C11 120.000 3.000 -2PT C22 C10 C11 120.000 3.000 -2PT C10 C22 C21 120.000 3.000 -2PT C10 C22 C17 120.000 3.000 -2PT C21 C22 C17 120.000 3.000 -2PT C22 C21 H21 120.000 3.000 -2PT C22 C21 C20 120.000 3.000 -2PT H21 C21 C20 120.000 3.000 -2PT C21 C20 H20 120.000 3.000 -2PT C21 C20 C19 120.000 3.000 -2PT H20 C20 C19 120.000 3.000 -2PT C20 C19 H19 120.000 3.000 -2PT C20 C19 C18 120.000 3.000 -2PT H19 C19 C18 120.000 3.000 -2PT C19 C18 H18 120.000 3.000 -2PT C19 C18 C17 120.000 3.000 -2PT H18 C18 C17 120.000 3.000 -2PT C22 C17 N9 120.000 3.000 -2PT C22 C17 C18 120.000 3.000 -2PT N9 C17 C18 120.000 3.000 -2PT C17 N9 H9 120.000 3.000 -2PT C17 N9 C16 120.000 3.000 -2PT H9 N9 C16 120.000 3.000 -2PT C10 C11 C16 120.000 3.000 -2PT C10 C11 C12 120.000 3.000 -2PT C16 C11 C12 120.000 3.000 -2PT C11 C16 C15 120.000 3.000 -2PT C11 C16 N9 120.000 3.000 -2PT C15 C16 N9 120.000 3.000 -2PT C16 C15 H15 120.000 3.000 -2PT C16 C15 C14 120.000 3.000 -2PT H15 C15 C14 120.000 3.000 -2PT C15 C14 H14 120.000 3.000 -2PT C15 C14 C13 120.000 3.000 -2PT H14 C14 C13 120.000 3.000 -2PT C14 C13 H13 120.000 3.000 -2PT C14 C13 C12 120.000 3.000 -2PT H13 C13 C12 120.000 3.000 -2PT C13 C12 H12 120.000 3.000 -2PT C13 C12 C11 120.000 3.000 -2PT H12 C12 C11 120.000 3.000 +2PT PT S C7 109.47 5.0 +2PT PT N5 C6 109.47 5.0 +2PT PT N5 HN51 109.47 5.0 +2PT PT N5 HN52 109.47 5.0 +2PT PT N4 C5 109.47 5.0 +2PT PT N4 H41 109.47 5.0 +2PT PT N4 H42 109.47 5.0 +2PT C7 N6 C8 122.271 2.60 +2PT C7 N6 C23 121.769 1.50 +2PT C8 N6 C23 115.960 1.50 +2PT C7 N7 C24 122.877 1.50 +2PT C7 N7 H7N 119.743 1.50 +2PT C24 N7 H7N 117.380 3.00 +2PT C9 N8 C10 131.996 2.02 +2PT C9 N8 H8 105.651 3.00 +2PT C10 N8 H8 122.354 3.00 +2PT C16 N9 C17 122.783 1.50 +2PT C16 N9 H9 118.608 3.00 +2PT C17 N9 H9 118.608 3.00 +2PT S C7 N6 120.703 3.00 +2PT S C7 N7 120.703 3.00 +2PT N6 C7 N7 118.593 3.00 +2PT N6 C8 C9 109.986 1.50 +2PT N6 C8 H81 109.648 1.50 +2PT N6 C8 H82 109.648 1.50 +2PT C9 C8 H81 109.449 1.50 +2PT C9 C8 H82 109.449 1.50 +2PT H81 C8 H82 107.919 1.50 +2PT N8 C9 C8 111.599 1.50 +2PT N8 C9 H91 109.337 1.50 +2PT N8 C9 H92 109.337 1.50 +2PT C8 C9 H91 109.670 1.50 +2PT C8 C9 H92 109.670 1.50 +2PT H91 C9 H92 108.076 1.50 +2PT N8 C10 C11 120.953 3.00 +2PT N8 C10 C22 120.953 3.00 +2PT C11 C10 C22 118.093 1.50 +2PT C10 C11 C12 123.118 1.72 +2PT C10 C11 C16 119.027 1.50 +2PT C12 C11 C16 117.855 1.50 +2PT C11 C12 C13 121.204 1.50 +2PT C11 C12 H12 119.256 1.50 +2PT C13 C12 H12 119.540 1.50 +2PT C12 C13 C14 120.147 1.50 +2PT C12 C13 H13 119.906 1.50 +2PT C14 C13 H13 119.947 1.50 +2PT C13 C14 C15 120.792 1.50 +2PT C13 C14 H14 119.768 1.50 +2PT C15 C14 H14 119.440 1.50 +2PT C14 C15 C16 119.532 1.50 +2PT C14 C15 H15 120.216 1.50 +2PT C16 C15 H15 120.252 1.50 +2PT N9 C16 C11 120.534 1.50 +2PT N9 C16 C15 118.995 1.50 +2PT C11 C16 C15 120.470 1.50 +2PT N9 C17 C18 118.995 1.50 +2PT N9 C17 C22 120.534 1.50 +2PT C18 C17 C22 120.470 1.50 +2PT C17 C18 C19 119.532 1.50 +2PT C17 C18 H18 120.252 1.50 +2PT C19 C18 H18 120.216 1.50 +2PT C18 C19 C20 120.792 1.50 +2PT C18 C19 H19 119.440 1.50 +2PT C20 C19 H19 119.768 1.50 +2PT C19 C20 C21 120.147 1.50 +2PT C19 C20 H20 119.947 1.50 +2PT C21 C20 H20 119.906 1.50 +2PT C20 C21 C22 121.204 1.50 +2PT C20 C21 H21 119.540 1.50 +2PT C22 C21 H21 119.256 1.50 +2PT C10 C22 C17 119.027 1.50 +2PT C10 C22 C21 123.118 1.72 +2PT C17 C22 C21 117.855 1.50 +2PT N6 C23 H231 109.468 1.50 +2PT N6 C23 H232 109.468 1.50 +2PT N6 C23 H233 109.468 1.50 +2PT H231 C23 H232 109.430 1.62 +2PT H231 C23 H233 109.430 1.62 +2PT H232 C23 H233 109.430 1.62 +2PT N7 C24 H241 109.523 1.50 +2PT N7 C24 H242 109.523 1.50 +2PT N7 C24 H243 109.523 1.50 +2PT H241 C24 H242 109.325 3.00 +2PT H241 C24 H243 109.325 3.00 +2PT H242 C24 H243 109.325 3.00 +2PT C6 C5 N4 113.797 3.00 +2PT C6 C5 H51 108.812 2.83 +2PT C6 C5 H52 108.812 2.83 +2PT N4 C5 H51 109.017 2.84 +2PT N4 C5 H52 109.017 2.84 +2PT H51 C5 H52 107.773 2.83 +2PT C5 C6 N5 113.797 3.00 +2PT C5 C6 H61 108.812 2.83 +2PT C5 C6 H62 108.812 2.83 +2PT N5 C6 H61 109.017 2.84 +2PT N5 C6 H62 109.017 2.84 +2PT H61 C6 H62 107.773 2.83 +2PT C6 N5 HN51 110.354 3.00 +2PT C6 N5 HN52 110.354 3.00 +2PT HN51 N5 HN52 108.079 3.00 +2PT C5 N4 H41 110.354 3.00 +2PT C5 N4 H42 110.354 3.00 +2PT H41 N4 H42 108.079 3.00 +2PT N4 PT S 95.2 6.07 +2PT N4 PT N5 84.77 8.0 +2PT S PT N5 176.47 3.44 loop_ _chem_comp_tor.comp_id @@ -345,88 +403,123 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2PT var_1 H243 C24 N7 C7 60.372 20.000 1 -2PT var_2 C24 N7 C7 N6 179.299 20.000 3 -2PT var_3 N7 C7 S PT -120.664 20.000 1 -2PT var_4 C7 S PT N4 0.000 20.000 1 -2PT var_5 C6 N5 PT N4 0.000 20.000 1 -2PT var_6 PT N5 C6 C5 30.000 20.000 1 -2PT var_7 C5 N4 PT N5 0.000 20.000 1 -2PT var_8 PT N4 C5 C6 30.000 20.000 1 -2PT var_9 N4 C5 C6 N5 -60.000 20.000 3 -2PT var_10 N7 C7 N6 C8 179.621 20.000 3 -2PT var_11 C7 N6 C23 H231 -62.457 20.000 1 -2PT var_12 C7 N6 C8 C9 114.594 20.000 1 -2PT var_13 N6 C8 C9 N8 -161.641 20.000 3 -2PT var_14 C8 C9 N8 C10 109.167 20.000 3 -2PT var_15 C9 N8 C10 C11 152.246 20.000 1 -2PT CONST_1 N8 C10 C22 C17 180.000 0.000 0 -2PT CONST_2 C10 C22 C21 C20 180.000 0.000 0 -2PT CONST_3 C22 C21 C20 C19 0.000 0.000 0 -2PT CONST_4 C21 C20 C19 C18 0.000 0.000 0 -2PT CONST_5 C20 C19 C18 C17 0.000 0.000 0 -2PT CONST_6 C10 C22 C17 N9 0.000 0.000 0 -2PT CONST_7 C22 C17 C18 C19 0.000 0.000 0 -2PT CONST_8 C22 C17 N9 C16 0.000 0.000 0 -2PT CONST_9 C17 N9 C16 C11 0.000 0.000 0 -2PT CONST_10 N8 C10 C11 C16 180.000 0.000 0 -2PT CONST_11 C10 C11 C12 C13 180.000 0.000 0 -2PT CONST_12 C10 C11 C16 C15 180.000 0.000 0 -2PT CONST_13 C11 C16 C15 C14 0.000 0.000 0 -2PT CONST_14 C16 C15 C14 C13 0.000 0.000 0 -2PT CONST_15 C15 C14 C13 C12 0.000 0.000 0 -2PT CONST_16 C14 C13 C12 C11 0.000 0.000 0 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -2PT chir_01 C7 S N6 N7 negativ -2PT chir_02 PT S N5 N4 cross1 +2PT const_0 C11 C12 C13 C14 0.000 0.0 1 +2PT const_1 C12 C13 C14 C15 0.000 0.0 1 +2PT const_2 C13 C14 C15 C16 0.000 0.0 1 +2PT const_3 C14 C15 C16 N9 180.000 0.0 1 +2PT const_4 N9 C17 C18 C19 180.000 0.0 1 +2PT const_5 N9 C17 C22 C10 0.000 0.0 1 +2PT const_6 C17 C18 C19 C20 0.000 0.0 1 +2PT const_7 C18 C19 C20 C21 0.000 0.0 1 +2PT const_8 C19 C20 C21 C22 0.000 0.0 1 +2PT const_9 C20 C21 C22 C10 180.000 0.0 1 +2PT sp2_sp3_1 C7 N6 C23 H231 0.000 20.0 6 +2PT sp2_sp2_1 S C7 N6 C8 0.000 5.0 2 +2PT sp2_sp3_2 C7 N6 C8 C9 120.000 20.0 6 +2PT sp3_sp3_1 N4 C5 C6 N5 180.000 10.0 3 +2PT sp3_sp3_2 C6 C5 N4 H41 180.000 10.0 3 +2PT sp3_sp3_3 C5 C6 N5 HN51 180.000 10.0 3 +2PT sp2_sp3_3 C7 N7 C24 H241 0.000 20.0 6 +2PT sp2_sp2_2 S C7 N7 C24 0.000 5.0 2 +2PT sp2_sp3_4 C10 N8 C9 C8 120.000 20.0 6 +2PT sp2_sp2_3 C11 C10 N8 C9 180.000 5.0 2 +2PT const_10 C11 C16 N9 C17 0.000 0.0 1 +2PT const_11 C18 C17 N9 C16 180.000 0.0 1 +2PT sp3_sp3_4 N6 C8 C9 N8 180.000 10.0 3 +2PT const_12 N8 C10 C22 C17 180.000 0.0 1 +2PT const_13 N8 C10 C11 C12 0.000 0.0 1 +2PT const_14 C10 C11 C12 C13 180.000 0.0 1 +2PT const_15 C10 C11 C16 N9 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2PT plan-1 N6 0.020 -2PT plan-1 C7 0.020 -2PT plan-1 C8 0.020 -2PT plan-1 C23 0.020 -2PT plan-2 N7 0.020 -2PT plan-2 C7 0.020 -2PT plan-2 C24 0.020 -2PT plan-2 H7N 0.020 -2PT plan-3 N8 0.020 -2PT plan-3 C9 0.020 +2PT plan-1 C10 0.020 +2PT plan-1 C11 0.020 +2PT plan-1 C12 0.020 +2PT plan-1 C13 0.020 +2PT plan-1 C14 0.020 +2PT plan-1 C15 0.020 +2PT plan-1 C16 0.020 +2PT plan-1 H12 0.020 +2PT plan-1 H13 0.020 +2PT plan-1 H14 0.020 +2PT plan-1 H15 0.020 +2PT plan-1 N9 0.020 +2PT plan-2 C10 0.020 +2PT plan-2 C11 0.020 +2PT plan-2 C12 0.020 +2PT plan-2 C15 0.020 +2PT plan-2 C16 0.020 +2PT plan-2 C17 0.020 +2PT plan-2 C18 0.020 +2PT plan-2 C21 0.020 +2PT plan-2 C22 0.020 +2PT plan-2 H9 0.020 +2PT plan-2 N8 0.020 +2PT plan-2 N9 0.020 2PT plan-3 C10 0.020 -2PT plan-3 H8 0.020 -2PT plan-4 N9 0.020 -2PT plan-4 C16 0.020 -2PT plan-4 C17 0.020 -2PT plan-4 H9 0.020 -2PT plan-4 C11 0.020 -2PT plan-4 C15 0.020 -2PT plan-4 C18 0.020 -2PT plan-4 C22 0.020 -2PT plan-4 C19 0.020 -2PT plan-4 C20 0.020 -2PT plan-4 C21 0.020 -2PT plan-4 H18 0.020 -2PT plan-4 H19 0.020 -2PT plan-4 H20 0.020 -2PT plan-4 H21 0.020 -2PT plan-4 C10 0.020 -2PT plan-4 C12 0.020 -2PT plan-4 C13 0.020 -2PT plan-4 C14 0.020 -2PT plan-4 N8 0.020 -2PT plan-4 H12 0.020 -2PT plan-4 H13 0.020 -2PT plan-4 H14 0.020 -2PT plan-4 H15 0.020 -2PT plan-4 H8 0.020 +2PT plan-3 C17 0.020 +2PT plan-3 C18 0.020 +2PT plan-3 C19 0.020 +2PT plan-3 C20 0.020 +2PT plan-3 C21 0.020 +2PT plan-3 C22 0.020 +2PT plan-3 H18 0.020 +2PT plan-3 H19 0.020 +2PT plan-3 H20 0.020 +2PT plan-3 H21 0.020 +2PT plan-3 N9 0.020 +2PT plan-4 C23 0.020 +2PT plan-4 C7 0.020 +2PT plan-4 C8 0.020 +2PT plan-4 N6 0.020 +2PT plan-5 C24 0.020 +2PT plan-5 C7 0.020 +2PT plan-5 H7N 0.020 +2PT plan-5 N7 0.020 +2PT plan-6 C10 0.020 +2PT plan-6 C9 0.020 +2PT plan-6 H8 0.020 +2PT plan-6 N8 0.020 +2PT plan-7 C7 0.020 +2PT plan-7 N6 0.020 +2PT plan-7 N7 0.020 +2PT plan-7 S 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2PT ring-1 C11 YES +2PT ring-1 C12 YES +2PT ring-1 C13 YES +2PT ring-1 C14 YES +2PT ring-1 C15 YES +2PT ring-1 C16 YES +2PT ring-2 N9 NO +2PT ring-2 C10 NO +2PT ring-2 C11 NO +2PT ring-2 C16 NO +2PT ring-2 C17 NO +2PT ring-2 C22 NO +2PT ring-3 C17 YES +2PT ring-3 C18 YES +2PT ring-3 C19 YES +2PT ring-3 C20 YES +2PT ring-3 C21 YES +2PT ring-3 C22 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2PT acedrg 311 'dictionary generator' +2PT 'acedrg_database' 12 'data source' +2PT rdkit 2019.09.1 'Chemoinformatics tool' +2PT servalcat 0.4.93 'optimization tool' +2PT metalCoord 0.1.63 'metal coordination analysis' diff --git a/2/2T8.cif b/2/2T8.cif index 7f1023e2a..82efc9966 100644 --- a/2/2T8.cif +++ b/2/2T8.cif @@ -7,43 +7,57 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2T8 2T8 'carbonyl(tetrachloro)oxidoiridium ' NON-POLYMER 8 8 . +2T8 2T8 carbonyl(tetrachloro)oxidoiridium NON-POLYMER 7 7 . data_comp_2T8 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2T8 IR IR IR 0 0.000 0.000 -0.116 -2T8 C C C 0.000 -0.000 0.000 2.034 -2T8 O O O 1.000 -0.000 0.000 3.038 -2T8 CL1 CL CL 0.000 -0.022 -2.360 -0.116 -2T8 CL2 CL CL 0.000 2.360 -0.022 -0.116 -2T8 O2 O O -1.000 0.000 -0.000 -2.116 -2T8 CL3 CL CL 0.000 0.022 2.360 -0.116 -2T8 CL4 CL CL 0.000 -2.360 0.022 -0.116 +2T8 IR IR IR IR 8.00 -10.762 -10.785 -18.523 +2T8 C C C C -2 -12.167 -12.165 -18.531 +2T8 O O O O 0 -13.037 -13.021 -18.537 +2T8 CL1 CL1 CL CL -1 -10.421 -11.118 -20.825 +2T8 CL2 CL2 CL CL -1 -9.150 -12.427 -18.047 +2T8 O2 O2 O O -1 -9.328 -9.376 -18.515 +2T8 CL3 CL3 CL CL -1 -11.103 -10.451 -16.222 +2T8 CL4 CL4 CL CL -1 -12.373 -9.142 -19.000 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2T8 C C(O) +2T8 O O(C) +2T8 CL1 Cl +2T8 CL2 Cl +2T8 O2 O +2T8 CL3 Cl +2T8 CL4 Cl loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2T8 IR C SING 1.899 0.020 1.899 0.020 -2T8 IR CL2 SING 2.399 0.020 2.399 0.020 -2T8 IR CL4 SING 2.399 0.020 2.399 0.020 -2T8 C O TRIP 1.143 0.020 1.143 0.020 -2T8 IR CL3 SING 2.399 0.020 2.399 0.020 -2T8 IR CL1 SING 2.399 0.020 2.399 0.020 -2T8 IR O2 SING 2.090 0.020 2.090 0.020 +2T8 IR C SINGLE n 1.97 0.07 1.97 0.07 +2T8 IR CL2 SINGLE n 2.35 0.02 2.35 0.02 +2T8 IR CL4 SINGLE n 2.35 0.02 2.35 0.02 +2T8 IR CL3 SINGLE n 2.35 0.02 2.35 0.02 +2T8 IR CL1 SINGLE n 2.35 0.02 2.35 0.02 +2T8 IR O2 SINGLE n 2.01 0.07 2.01 0.07 +2T8 C O DOUBLE n 1.220 0.0200 1.220 0.0200 loop_ _chem_comp_angle.comp_id @@ -52,46 +66,30 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2T8 C IR CL2 90.000 3.00 -2T8 C IR CL2 180.000 3.00 -2T8 C IR CL4 90.000 3.00 -2T8 C IR CL4 180.000 3.00 -2T8 C IR CL3 90.000 3.00 -2T8 C IR CL3 180.000 3.00 -2T8 C IR CL1 90.000 3.00 -2T8 C IR CL1 180.000 3.00 -2T8 C IR O2 90.000 3.00 -2T8 C IR O2 180.000 3.00 -2T8 CL2 IR CL4 90.000 3.00 -2T8 CL2 IR CL4 180.000 3.00 -2T8 CL2 IR CL3 90.000 3.00 -2T8 CL2 IR CL3 180.000 3.00 -2T8 CL2 IR CL1 90.000 3.00 -2T8 CL2 IR CL1 180.000 3.00 -2T8 CL2 IR O2 90.000 3.00 -2T8 CL2 IR O2 180.000 3.00 -2T8 CL4 IR CL3 90.000 3.00 -2T8 CL4 IR CL3 180.000 3.00 -2T8 CL4 IR CL1 90.000 3.00 -2T8 CL4 IR CL1 180.000 3.00 -2T8 CL4 IR O2 90.000 3.00 -2T8 CL4 IR O2 180.000 3.00 -2T8 CL3 IR CL1 90.000 3.00 -2T8 CL3 IR CL1 180.000 3.00 -2T8 CL3 IR O2 90.000 3.00 -2T8 CL3 IR O2 180.000 3.00 -2T8 CL1 IR O2 90.000 3.00 -2T8 CL1 IR O2 180.000 3.00 -2T8 IR C O 176.395 2.53 +2T8 IR C O 180.00 5.0 +2T8 C IR CL2 90.0 5.0 +2T8 C IR CL4 90.0 5.0 +2T8 C IR CL3 90.0 5.0 +2T8 C IR CL1 90.0 5.0 +2T8 C IR O2 180.0 5.0 +2T8 CL2 IR CL4 180.0 5.0 +2T8 CL2 IR CL3 90.0 5.0 +2T8 CL2 IR CL1 90.0 5.0 +2T8 CL2 IR O2 90.0 5.0 +2T8 CL4 IR CL3 90.0 5.0 +2T8 CL4 IR CL1 90.0 5.0 +2T8 CL4 IR O2 90.0 5.0 +2T8 CL3 IR CL1 180.0 5.0 +2T8 CL3 IR O2 90.0 5.0 +2T8 CL1 IR O2 90.0 5.0 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -2T8 other_tor_1 O C IR CL2 180.000 10.00 1 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2T8 acedrg 311 'dictionary generator' +2T8 'acedrg_database' 12 'data source' +2T8 rdkit 2019.09.1 'Chemoinformatics tool' +2T8 servalcat 0.4.93 'optimization tool' +2T8 metalCoord 0.1.63 'metal coordination analysis' diff --git a/3/31Q.cif b/3/31Q.cif index 0c919143f..fedf50b35 100644 --- a/3/31Q.cif +++ b/3/31Q.cif @@ -7,85 +7,115 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -31Q 31Q "(4-carboxyphenyl)(L-cysteinato-kappaS~3~)mercury" NON-POLYMER 28 17 . +31Q 31Q (4-carboxyphenyl)(L-cysteinato-kappaS~3~)mercury NON-POLYMER 26 16 . data_comp_31Q loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -31Q O01 O O 0 -5.745 -1.739 1.599 -31Q C02 C C 0 -5.450 -0.841 0.820 -31Q O03 O OH1 0 -6.370 -0.063 0.296 -31Q C04 C CR6 0 -4.013 -0.624 0.459 -31Q C05 C CR16 0 -3.052 -1.472 1.003 -31Q C06 C CR16 0 -1.714 -1.316 0.703 -31Q C07 C CR6 0 -1.343 -0.293 -0.147 -31Q HG HG HG 0 0.688 -0.159 -0.526 -31Q SG S S2 0 2.921 -0.461 -0.600 -31Q CB C CH2 0 3.467 1.239 -0.889 -31Q CA C CH1 0 3.419 2.101 0.369 -31Q N N NT3 1 2.109 2.799 0.505 -31Q C C C 0 4.558 3.130 0.379 -31Q O O O 0 4.483 4.075 -0.438 -31Q C15 C CR16 0 -2.267 0.571 -0.709 -31Q C16 C CR16 0 -3.603 0.398 -0.397 -31Q OXT O OC -1 5.482 2.948 1.203 -31Q H1 H H 0 -6.053 0.543 -0.252 -31Q H4 H H 0 -3.314 -2.167 1.583 -31Q H3 H H 0 -1.071 -1.895 1.074 -31Q HB1 H H 0 2.898 1.647 -1.574 -31Q HB2 H H 0 4.385 1.227 -1.231 -31Q HA H H 0 3.528 1.511 1.154 -31Q H2 H H 0 2.130 3.350 1.219 -31Q H H H 0 1.447 2.197 0.620 -31Q H5 H H 0 1.941 3.288 -0.234 -31Q H11 H H 0 -1.997 1.262 -1.288 -31Q H12 H H 0 -4.239 0.981 -0.772 +31Q HG HG HG HG 2.00 0.348 -0.980 -0.117 +31Q O01 O01 O O 0 -6.586 0.368 0.509 +31Q C02 C02 C C 0 -5.666 1.146 0.141 +31Q O03 O03 O OC -1 -5.897 2.348 -0.153 +31Q C04 C04 C CR6 0 -4.238 0.619 0.050 +31Q C05 C05 C CR16 0 -3.951 -0.706 0.369 +31Q C06 C06 C CR16 0 -2.657 -1.180 0.285 +31Q C07 C07 C CR6 -1 -1.629 -0.342 -0.115 +31Q SG SG S S1 -1 2.636 -1.515 -0.078 +31Q CB CB C CH2 0 3.545 -0.054 -0.626 +31Q CA CA C CH1 0 3.657 0.999 0.479 +31Q N N N NT3 1 2.314 1.501 0.890 +31Q C C C C 0 4.548 2.178 0.043 +31Q O O O O 0 4.052 3.019 -0.744 +31Q C15 C15 C CR16 0 -1.908 0.976 -0.436 +31Q C16 C16 C CR16 0 -3.200 1.456 -0.354 +31Q OXT OXT O OC -1 5.710 2.214 0.508 +31Q H4 H4 H H 0 -4.644 -1.281 0.644 +31Q H3 H3 H H 0 -2.482 -2.080 0.506 +31Q HB1 HB1 H H 0 3.088 0.331 -1.394 +31Q HB2 HB2 H H 0 4.437 -0.325 -0.905 +31Q HA HA H H 0 4.074 0.563 1.265 +31Q H2 H2 H H 0 2.410 2.136 1.524 +31Q H H H H 0 1.822 0.831 1.239 +31Q H5 H5 H H 0 1.881 1.862 0.186 +31Q H11 H11 H H 0 -1.219 1.558 -0.711 +31Q H12 H12 H H 0 -3.382 2.353 -0.572 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +31Q O01 O(CC[6a]O) +31Q C02 C(C[6a]C[6a]2)(O)2 +31Q O03 O(CC[6a]O) +31Q C04 C[6a](C[6a]C[6a]H)2(COO){1|C<2>,2|H<1>} +31Q C05 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>} +31Q C06 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +31Q C07 C[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +31Q SG S(CCHH) +31Q CB C(CCHN)(H)2(S) +31Q CA C(CHHS)(NH3)(COO)(H) +31Q N N(CCCH)(H)3 +31Q C C(CCHN)(O)2 +31Q O O(CCO) +31Q C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +31Q C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>} +31Q OXT O(CCO) +31Q H4 H(C[6a]C[6a]2) +31Q H3 H(C[6a]C[6a]2) +31Q HB1 H(CCHS) +31Q HB2 H(CCHS) +31Q HA H(CCCN) +31Q H2 H(NCHH) +31Q H H(NCHH) +31Q H5 H(NCHH) +31Q H11 H(C[6a]C[6a]2) +31Q H12 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -31Q O01 C02 DOUBLE n 1.223 0.0197 1.223 0.0197 -31Q C02 O03 SINGLE n 1.307 0.0187 1.307 0.0187 -31Q C02 C04 SINGLE n 1.485 0.0154 1.485 0.0154 -31Q C04 C05 DOUBLE y 1.390 0.0100 1.390 0.0100 -31Q C04 C16 SINGLE y 1.390 0.0100 1.390 0.0100 -31Q C05 C06 SINGLE y 1.381 0.0100 1.381 0.0100 -31Q C06 C07 DOUBLE y 1.383 0.0121 1.383 0.0121 -31Q C07 HG SINGLE n 2.074 0.0172 2.074 0.0172 -31Q C07 C15 SINGLE y 1.383 0.0121 1.383 0.0121 -31Q SG CB SINGLE n 1.810 0.0126 1.810 0.0126 -31Q CB CA SINGLE n 1.521 0.0152 1.521 0.0152 -31Q CA N SINGLE n 1.489 0.0100 1.489 0.0100 -31Q CA C SINGLE n 1.534 0.0100 1.534 0.0100 +31Q C07 HG SINGLE n 2.08 0.03 2.08 0.03 +31Q HG SG SINGLE n 2.35 0.01 2.35 0.01 +31Q O01 C02 DOUBLE n 1.255 0.0175 1.255 0.0175 +31Q C02 O03 SINGLE n 1.255 0.0175 1.255 0.0175 +31Q C02 C04 SINGLE n 1.508 0.0147 1.508 0.0147 +31Q C04 C05 DOUBLE y 1.388 0.0111 1.388 0.0111 +31Q C04 C16 SINGLE y 1.388 0.0111 1.388 0.0111 +31Q C05 C06 SINGLE y 1.381 0.0106 1.381 0.0106 +31Q C06 C07 DOUBLE y 1.391 0.0200 1.391 0.0200 +31Q C07 C15 SINGLE y 1.391 0.0200 1.391 0.0200 +31Q SG CB SINGLE n 1.804 0.0166 1.804 0.0166 +31Q CB CA SINGLE n 1.520 0.0170 1.520 0.0170 +31Q CA N SINGLE n 1.487 0.0100 1.487 0.0100 +31Q CA C SINGLE n 1.538 0.0113 1.538 0.0113 31Q C O DOUBLE n 1.251 0.0183 1.251 0.0183 -31Q C15 C16 DOUBLE y 1.381 0.0100 1.381 0.0100 -31Q HG SG SINGLE n 2.508 0.1490 2.508 0.1490 +31Q C15 C16 DOUBLE y 1.381 0.0106 1.381 0.0106 31Q C OXT SINGLE n 1.251 0.0183 1.251 0.0183 -31Q O03 H1 SINGLE n 0.966 0.0059 0.881 0.0200 -31Q C05 H4 SINGLE n 1.082 0.0130 0.942 0.0169 -31Q C06 H3 SINGLE n 1.082 0.0130 0.941 0.0175 -31Q CB HB1 SINGLE n 1.089 0.0100 0.980 0.0171 -31Q CB HB2 SINGLE n 1.089 0.0100 0.980 0.0171 -31Q CA HA SINGLE n 1.089 0.0100 0.988 0.0200 -31Q N H2 SINGLE n 1.036 0.0160 0.902 0.0102 -31Q N H SINGLE n 1.036 0.0160 0.902 0.0102 -31Q N H5 SINGLE n 1.036 0.0160 0.902 0.0102 -31Q C15 H11 SINGLE n 1.082 0.0130 0.941 0.0175 -31Q C16 H12 SINGLE n 1.082 0.0130 0.942 0.0169 +31Q C05 H4 SINGLE n 1.085 0.0150 0.942 0.0169 +31Q C06 H3 SINGLE n 1.085 0.0150 0.943 0.0200 +31Q CB HB1 SINGLE n 1.092 0.0100 0.973 0.0153 +31Q CB HB2 SINGLE n 1.092 0.0100 0.973 0.0153 +31Q CA HA SINGLE n 1.092 0.0100 0.991 0.0200 +31Q N H2 SINGLE n 1.018 0.0520 0.902 0.0102 +31Q N H SINGLE n 1.018 0.0520 0.902 0.0102 +31Q N H5 SINGLE n 1.018 0.0520 0.902 0.0102 +31Q C15 H11 SINGLE n 1.085 0.0150 0.943 0.0200 +31Q C16 H12 SINGLE n 1.085 0.0150 0.942 0.0169 loop_ _chem_comp_angle.comp_id @@ -94,51 +124,50 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -31Q O01 C02 O03 123.318 1.92 -31Q O01 C02 C04 122.002 3.00 -31Q O03 C02 C04 114.680 2.98 -31Q C02 O03 H1 110.306 3.00 -31Q C02 C04 C05 120.389 2.32 -31Q C02 C04 C16 120.389 2.32 -31Q C05 C04 C16 119.223 1.50 -31Q C04 C05 C06 120.763 1.50 -31Q C04 C05 H4 119.848 1.50 -31Q C06 C05 H4 119.389 1.50 -31Q C05 C06 C07 118.519 1.50 -31Q C05 C06 H3 120.484 1.50 -31Q C07 C06 H3 120.998 1.50 -31Q C06 C07 HG 118.894 3.00 -31Q C06 C07 C15 122.213 1.50 -31Q HG C07 C15 118.894 3.00 -31Q C07 HG SG 180.000 5.00 -31Q CB SG HG 99.000 3.00 -31Q SG CB CA 111.263 3.00 -31Q SG CB HB1 109.266 1.50 -31Q SG CB HB2 109.266 1.50 -31Q CA CB HB1 108.858 1.50 -31Q CA CB HB2 108.858 1.50 -31Q HB1 CB HB2 107.951 2.75 -31Q CB CA N 110.808 1.50 -31Q CB CA C 111.336 3.00 -31Q CB CA HA 108.418 1.85 -31Q N CA C 109.504 1.50 -31Q N CA HA 107.886 1.50 -31Q C CA HA 108.362 1.50 -31Q CA N H2 109.684 2.12 -31Q CA N H 109.684 2.12 -31Q CA N H5 109.684 2.12 -31Q H2 N H 109.032 3.00 -31Q H2 N H5 109.032 3.00 -31Q H N H5 109.032 3.00 -31Q CA C O 117.126 1.50 -31Q CA C OXT 117.126 1.50 -31Q O C OXT 125.747 1.50 -31Q C07 C15 C16 118.519 1.50 -31Q C07 C15 H11 120.998 1.50 -31Q C16 C15 H11 120.484 1.50 -31Q C04 C16 C15 120.763 1.50 -31Q C04 C16 H12 119.848 1.50 -31Q C15 C16 H12 119.389 1.50 +31Q HG C07 C06 119.8730 5.0 +31Q HG C07 C15 119.8730 5.0 +31Q HG SG CB 109.47 5.0 +31Q O01 C02 O03 124.364 2.43 +31Q O01 C02 C04 117.818 1.93 +31Q O03 C02 C04 117.818 1.93 +31Q C02 C04 C05 120.239 1.50 +31Q C02 C04 C16 120.239 1.50 +31Q C05 C04 C16 119.522 1.50 +31Q C04 C05 C06 119.857 1.50 +31Q C04 C05 H4 119.694 1.50 +31Q C06 C05 H4 120.449 1.50 +31Q C05 C06 C07 120.254 1.50 +31Q C05 C06 H3 119.175 1.50 +31Q C07 C06 H3 120.571 1.50 +31Q C06 C07 C15 120.254 3.00 +31Q SG CB CA 111.526 2.43 +31Q SG CB HB1 109.084 1.50 +31Q SG CB HB2 109.084 1.50 +31Q CA CB HB1 109.578 1.50 +31Q CA CB HB2 109.578 1.50 +31Q HB1 CB HB2 109.163 3.00 +31Q CB CA N 109.967 1.50 +31Q CB CA C 111.071 3.00 +31Q CB CA HA 107.420 2.44 +31Q N CA C 109.504 1.50 +31Q N CA HA 107.886 1.50 +31Q C CA HA 108.362 1.50 +31Q CA N H2 109.684 2.12 +31Q CA N H 109.684 2.12 +31Q CA N H5 109.684 2.12 +31Q H2 N H 109.032 3.00 +31Q H2 N H5 109.032 3.00 +31Q H N H5 109.032 3.00 +31Q CA C O 117.126 1.50 +31Q CA C OXT 117.126 1.50 +31Q O C OXT 125.747 1.50 +31Q C07 C15 C16 120.254 1.50 +31Q C07 C15 H11 120.571 1.50 +31Q C16 C15 H11 119.175 1.50 +31Q C04 C16 C15 119.857 1.50 +31Q C04 C16 H12 119.694 1.50 +31Q C15 C16 H12 120.449 1.50 +31Q SG HG C07 180.0 5.0 loop_ _chem_comp_tor.comp_id @@ -150,20 +179,16 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -31Q chi1 N CA CB SG -60.000 10.0 3 -31Q sp2_sp2_3 O03 C02 C04 C05 180.000 5.0 2 -31Q sp2_sp2_1 O01 C02 O03 H1 180.000 5.0 2 -31Q const_sp2_sp2_1 C16 C04 C05 C06 0.000 0.0 2 -31Q const_21 C05 C04 C16 C15 0.000 0.0 2 -31Q const_sp2_sp2_5 C04 C05 C06 C07 0.000 0.0 2 -31Q const_sp2_sp2_9 C05 C06 C07 C15 0.000 0.0 2 -31Q const_13 C06 C07 C15 C16 0.000 0.0 2 -31Q sp2_sp2_7 C06 C07 HG SG 180.000 5.0 2 -31Q const_17 C07 C15 C16 C04 0.000 0.0 2 -31Q sp3_sp3_13 CB CA N H2 180.000 10.0 3 -31Q sp3_sp3_1 CA CB SG HG 180.000 10.0 3 -31Q sp2_sp3_1 O C CA CB 0.000 10.0 6 -31Q sp3_sp3_22 CB SG HG C07 90.000 5.0 3 +31Q chi1 N CA CB SG -60.000 10.0 3 +31Q sp2_sp2_1 O01 C02 C04 C05 180.000 5.0 2 +31Q const_0 C16 C04 C05 C06 0.000 0.0 1 +31Q const_1 C05 C04 C16 C15 0.000 0.0 1 +31Q const_2 C04 C05 C06 C07 0.000 0.0 1 +31Q const_3 C05 C06 C07 C15 0.000 0.0 1 +31Q const_4 C06 C07 C15 C16 0.000 0.0 1 +31Q const_5 C07 C15 C16 C04 0.000 0.0 1 +31Q sp3_sp3_1 CB CA N H2 180.000 10.0 3 +31Q sp2_sp3_1 O C CA CB 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -180,6 +205,10 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +31Q plan-4 HG 0.060 +31Q plan-4 C07 0.060 +31Q plan-4 C06 0.060 +31Q plan-4 C15 0.060 31Q plan-1 C02 0.020 31Q plan-1 C04 0.020 31Q plan-1 C05 0.020 @@ -191,7 +220,6 @@ _chem_comp_plane_atom.dist_esd 31Q plan-1 H12 0.020 31Q plan-1 H3 0.020 31Q plan-1 H4 0.020 -31Q plan-1 HG 0.020 31Q plan-2 C02 0.020 31Q plan-2 C04 0.020 31Q plan-2 O01 0.020 @@ -202,29 +230,27 @@ _chem_comp_plane_atom.dist_esd 31Q plan-3 OXT 0.020 loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -31Q SMILES ACDLabs 12.01 "O=C(O)C(N)CS[Hg]c1ccc(C(=O)O)cc1" -31Q InChI InChI 1.03 "InChI=1S/C7H5O2.C3H7NO2S.Hg/c8-7(9)6-4-2-1-3-5-6;4-2(1-7)3(5)6;/h2-5H,(H,8,9);2,7H,1,4H2,(H,5,6);/q;;+1/p-1/t;2-;/m.0./s1" -31Q InChIKey InChI 1.03 YZXURPRJXJLGTJ-TYOUJGAFSA-M -31Q SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CS[Hg]c1ccc(cc1)C(O)=O)C(O)=O" -31Q SMILES CACTVS 3.385 "N[CH](CS[Hg]c1ccc(cc1)C(O)=O)C(O)=O" -31Q SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(=O)O)[Hg]SC[C@@H](C(=O)O)N" -31Q SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(=O)O)[Hg]SCC(C(=O)O)N" +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +31Q ring-1 C04 YES +31Q ring-1 C05 YES +31Q ring-1 C06 YES +31Q ring-1 C07 YES +31Q ring-1 C15 YES +31Q ring-1 C16 YES loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -31Q acedrg 271 "dictionary generator" -31Q acedrg_database 12 "data source" -31Q rdkit 2019.09.1 "Chemoinformatics tool" -31Q refmac5 5.8.0405 "optimization tool" -31Q servalcat 0.3.9 'optimization tool' +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +31Q acedrg 311 'dictionary generator' +31Q 'acedrg_database' 12 'data source' +31Q rdkit 2019.09.1 'Chemoinformatics tool' +31Q servalcat 0.4.93 'optimization tool' +31Q metalCoord 0.1.63 'metal coordination analysis' loop_ _chem_comp_alias.comp_id diff --git a/3/35L.cif b/3/35L.cif new file mode 100644 index 000000000..9b2b74695 --- /dev/null +++ b/3/35L.cif @@ -0,0 +1,77 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +35L 35L "IRON/SULFUR CLUSTER" NON-POLYMER 4 0 . + +data_comp_35L +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +35L FE1 FE1 FE FE 0.00 24.605 -1.928 -17.443 +35L FE2 FE2 FE FE 0.00 22.716 -1.455 -18.881 +35L FE3 FE3 FE FE 0.00 21.676 -3.569 -17.893 +35L FE4 FE4 FE FE 0.00 24.651 -2.800 -19.865 +35L S1 S1 S S -2.00 24.790 -0.599 -19.287 +35L S2 S2 S S -2.00 22.478 -1.842 -16.657 +35L S3 S3 S S -2.00 22.471 -3.412 -20.025 +35L S4 S4 S S -2.00 19.398 -3.491 -17.923 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +35L FE4 S3 SING 2.27 0.04 2.27 0.04 +35L FE4 S1 SING 2.28 0.04 2.28 0.04 +35L S3 FE2 SING 2.28 0.04 2.28 0.04 +35L S3 FE3 SING 2.28 0.04 2.28 0.04 +35L S1 FE2 SING 2.28 0.04 2.28 0.04 +35L S1 FE1 SING 2.28 0.04 2.28 0.04 +35L FE2 S2 SING 2.27 0.04 2.27 0.04 +35L FE3 S4 SING 2.28 0.04 2.28 0.04 +35L FE3 S2 SING 2.27 0.04 2.27 0.04 +35L FE1 S2 SING 2.27 0.04 2.27 0.04 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +35L acedrg 311 'dictionary generator' +35L 'acedrg_database' 12 'data source' +35L rdkit 2019.09.1 'Chemoinformatics tool' +35L metalCoord 0.1.63 'metal coordination analysis' +35L servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +35L S1 FE1 S2 109.5 7.61 +35L S1 FE2 S2 109.5 7.61 +35L S1 FE2 S3 109.5 7.61 +35L S2 FE2 S3 109.5 7.61 +35L S4 FE3 S2 109.5 7.61 +35L S4 FE3 S3 109.5 7.61 +35L S2 FE3 S3 109.5 7.61 +35L S1 FE4 S3 109.5 7.61 diff --git a/3/35N.cif b/3/35N.cif new file mode 100644 index 000000000..e0e05eb1b --- /dev/null +++ b/3/35N.cif @@ -0,0 +1,351 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +35N 35N "Copper(II) tetrapyrrole " NON-POLYMER 36 20 . + +data_comp_35N +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +35N CU CU CU CU 4.00 -2.701 86.995 -38.821 +35N NA NA N NRD5 -1 -3.210 85.361 -37.776 +35N C1A C1A C CR15 0 -4.201 85.282 -36.828 +35N C2A C2A C CR15 0 -4.194 84.042 -36.293 +35N C3A C3A C CR15 0 -3.167 83.315 -36.925 +35N C4A C4A C CR15 0 -2.581 84.139 -37.819 +35N NB NB N NRD5 -1 -3.994 86.425 -40.353 +35N C1B C1B C CR15 0 -4.537 85.172 -40.553 +35N C2B C2B C CR15 0 -5.304 85.183 -41.661 +35N C3B C3B C CR15 0 -5.255 86.482 -42.192 +35N C4B C4B C CR15 0 -4.460 87.215 -41.386 +35N NC NC N NRD5 -1 -2.185 88.605 -39.893 +35N C1C C1C C CR15 0 -1.248 88.643 -40.896 +35N C2C C2C C CR15 0 -1.213 89.889 -41.413 +35N C3C C3C C CR15 0 -2.159 90.662 -40.712 +35N C4C C4C C CR15 0 -2.736 89.861 -39.793 +35N ND ND N NRD5 -1 -1.415 87.585 -37.284 +35N C1D C1D C CR15 0 -0.672 88.749 -37.219 +35N C2D C2D C CR15 0 0.008 88.787 -36.055 +35N C3D C3D C CR15 0 -0.303 87.613 -35.350 +35N C4D C4D C CR15 0 -1.162 86.903 -36.110 +35N HAN HAN H H 0 -4.786 85.982 -36.592 +35N H1 H1 H H 0 -4.768 83.712 -35.622 +35N H2 H2 H H 0 -2.938 82.418 -36.745 +35N HBN HBN H H 0 -1.862 83.916 -38.387 +35N H3 H3 H H 0 -4.401 84.417 -40.009 +35N H4 H4 H H 0 -5.789 84.459 -42.024 +35N H5 H5 H H 0 -5.701 86.776 -42.969 +35N H6 H6 H H 0 -4.262 88.124 -41.521 +35N HCN HCN H H 0 -0.719 87.913 -41.175 +35N H7 H7 H H 0 -0.662 90.197 -42.113 +35N H8 H8 H H 0 -2.345 91.574 -40.866 +35N HDN HDN H H 0 -3.408 90.114 -39.182 +35N H9 H9 H H 0 -0.635 89.421 -37.875 +35N H10 H10 H H 0 0.588 89.469 -35.759 +35N H11 H11 H H 0 0.033 87.376 -34.501 +35N H12 H12 H H 0 -1.526 86.071 -35.864 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +35N NA N[5a](C[5a]C[5a]H)2{2|H<1>} +35N C1A C[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){2|H<1>} +35N C2A C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>} +35N C3A C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>} +35N C4A C[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){2|H<1>} +35N NB N[5a](C[5a]C[5a]H)2{2|H<1>} +35N C1B C[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){2|H<1>} +35N C2B C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>} +35N C3B C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>} +35N C4B C[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){2|H<1>} +35N NC N[5a](C[5a]C[5a]H)2{2|H<1>} +35N C1C C[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){2|H<1>} +35N C2C C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>} +35N C3C C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>} +35N C4C C[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){2|H<1>} +35N ND N[5a](C[5a]C[5a]H)2{2|H<1>} +35N C1D C[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){2|H<1>} +35N C2D C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>} +35N C3D C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>} +35N C4D C[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){2|H<1>} +35N HAN H(C[5a]C[5a]N[5a]) +35N H1 H(C[5a]C[5a]2) +35N H2 H(C[5a]C[5a]2) +35N HBN H(C[5a]C[5a]N[5a]) +35N H3 H(C[5a]C[5a]N[5a]) +35N H4 H(C[5a]C[5a]2) +35N H5 H(C[5a]C[5a]2) +35N H6 H(C[5a]C[5a]N[5a]) +35N HCN H(C[5a]C[5a]N[5a]) +35N H7 H(C[5a]C[5a]2) +35N H8 H(C[5a]C[5a]2) +35N HDN H(C[5a]C[5a]N[5a]) +35N H9 H(C[5a]C[5a]N[5a]) +35N H10 H(C[5a]C[5a]2) +35N H11 H(C[5a]C[5a]2) +35N H12 H(C[5a]C[5a]N[5a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +35N CU NA SINGLE n 1.99 0.05 1.99 0.05 +35N CU NB SINGLE n 1.99 0.05 1.99 0.05 +35N CU NC SINGLE n 1.99 0.05 1.99 0.05 +35N CU ND SINGLE n 1.99 0.05 1.99 0.05 +35N NA C1A SINGLE y 1.369 0.0200 1.369 0.0200 +35N NA C4A SINGLE y 1.369 0.0200 1.369 0.0200 +35N C1A C2A DOUBLE y 1.351 0.0200 1.351 0.0200 +35N C2A C3A SINGLE y 1.412 0.0169 1.412 0.0169 +35N C3A C4A DOUBLE y 1.351 0.0200 1.351 0.0200 +35N NB C1B SINGLE y 1.369 0.0200 1.369 0.0200 +35N NB C4B SINGLE y 1.369 0.0200 1.369 0.0200 +35N C1B C2B DOUBLE y 1.351 0.0200 1.351 0.0200 +35N C2B C3B SINGLE y 1.412 0.0169 1.412 0.0169 +35N C3B C4B DOUBLE y 1.351 0.0200 1.351 0.0200 +35N NC C1C SINGLE y 1.369 0.0200 1.369 0.0200 +35N NC C4C SINGLE y 1.369 0.0200 1.369 0.0200 +35N C1C C2C DOUBLE y 1.351 0.0200 1.351 0.0200 +35N C2C C3C SINGLE y 1.412 0.0169 1.412 0.0169 +35N C3C C4C DOUBLE y 1.351 0.0200 1.351 0.0200 +35N ND C1D SINGLE y 1.369 0.0200 1.369 0.0200 +35N ND C4D SINGLE y 1.369 0.0200 1.369 0.0200 +35N C1D C2D DOUBLE y 1.351 0.0200 1.351 0.0200 +35N C2D C3D SINGLE y 1.412 0.0169 1.412 0.0169 +35N C3D C4D DOUBLE y 1.351 0.0200 1.351 0.0200 +35N C1A HAN SINGLE n 1.085 0.0150 0.943 0.0200 +35N C2A H1 SINGLE n 1.085 0.0150 0.943 0.0142 +35N C3A H2 SINGLE n 1.085 0.0150 0.943 0.0142 +35N C4A HBN SINGLE n 1.085 0.0150 0.943 0.0200 +35N C1B H3 SINGLE n 1.085 0.0150 0.943 0.0200 +35N C2B H4 SINGLE n 1.085 0.0150 0.943 0.0142 +35N C3B H5 SINGLE n 1.085 0.0150 0.943 0.0142 +35N C4B H6 SINGLE n 1.085 0.0150 0.943 0.0200 +35N C1C HCN SINGLE n 1.085 0.0150 0.943 0.0200 +35N C2C H7 SINGLE n 1.085 0.0150 0.943 0.0142 +35N C3C H8 SINGLE n 1.085 0.0150 0.943 0.0142 +35N C4C HDN SINGLE n 1.085 0.0150 0.943 0.0200 +35N C1D H9 SINGLE n 1.085 0.0150 0.943 0.0200 +35N C2D H10 SINGLE n 1.085 0.0150 0.943 0.0142 +35N C3D H11 SINGLE n 1.085 0.0150 0.943 0.0142 +35N C4D H12 SINGLE n 1.085 0.0150 0.943 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +35N CU NA C1A 126.9905 5.0 +35N CU NA C4A 126.9905 5.0 +35N CU NB C1B 126.9905 5.0 +35N CU NB C4B 126.9905 5.0 +35N CU NC C1C 126.9905 5.0 +35N CU NC C4C 126.9905 5.0 +35N CU ND C1D 126.9905 5.0 +35N CU ND C4D 126.9905 5.0 +35N C1A NA C4A 106.019 3.00 +35N NA C1A C2A 108.683 3.00 +35N NA C1A HAN 125.344 3.00 +35N C2A C1A HAN 125.973 3.00 +35N C1A C2A C3A 108.308 3.00 +35N C1A C2A H1 126.514 1.50 +35N C3A C2A H1 125.178 1.50 +35N C2A C3A C4A 108.308 3.00 +35N C2A C3A H2 125.178 1.50 +35N C4A C3A H2 126.514 1.50 +35N NA C4A C3A 108.683 3.00 +35N NA C4A HBN 125.344 3.00 +35N C3A C4A HBN 125.973 3.00 +35N C1B NB C4B 106.019 3.00 +35N NB C1B C2B 108.683 3.00 +35N NB C1B H3 125.344 3.00 +35N C2B C1B H3 125.973 3.00 +35N C1B C2B C3B 108.308 3.00 +35N C1B C2B H4 126.514 1.50 +35N C3B C2B H4 125.178 1.50 +35N C2B C3B C4B 108.308 3.00 +35N C2B C3B H5 125.178 1.50 +35N C4B C3B H5 126.514 1.50 +35N NB C4B C3B 108.683 3.00 +35N NB C4B H6 125.344 3.00 +35N C3B C4B H6 125.973 3.00 +35N C1C NC C4C 106.019 3.00 +35N NC C1C C2C 108.683 3.00 +35N NC C1C HCN 125.344 3.00 +35N C2C C1C HCN 125.973 3.00 +35N C1C C2C C3C 108.308 3.00 +35N C1C C2C H7 126.514 1.50 +35N C3C C2C H7 125.178 1.50 +35N C2C C3C C4C 108.308 3.00 +35N C2C C3C H8 125.178 1.50 +35N C4C C3C H8 126.514 1.50 +35N NC C4C C3C 108.683 3.00 +35N NC C4C HDN 125.344 3.00 +35N C3C C4C HDN 125.973 3.00 +35N C1D ND C4D 106.019 3.00 +35N ND C1D C2D 108.683 3.00 +35N ND C1D H9 125.344 3.00 +35N C2D C1D H9 125.973 3.00 +35N C1D C2D C3D 108.308 3.00 +35N C1D C2D H10 126.514 1.50 +35N C3D C2D H10 125.178 1.50 +35N C2D C3D C4D 108.308 3.00 +35N C2D C3D H11 125.178 1.50 +35N C4D C3D H11 126.514 1.50 +35N ND C4D C3D 108.683 3.00 +35N ND C4D H12 125.344 3.00 +35N C3D C4D H12 125.973 3.00 +35N NA CU NB 90.1 5.84 +35N NA CU NC 180.0 9.61 +35N NA CU ND 90.1 5.84 +35N NB CU NC 90.1 5.84 +35N NB CU ND 180.0 9.61 +35N NC CU ND 90.1 5.84 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +35N const_0 C2A C1A NA C4A 0.000 0.0 1 +35N const_1 C3A C4A NA C1A 0.000 0.0 1 +35N const_2 C2C C1C NC C4C 0.000 0.0 1 +35N const_3 C3C C4C NC C1C 0.000 0.0 1 +35N const_4 NC C1C C2C C3C 0.000 0.0 1 +35N const_5 C1C C2C C3C C4C 0.000 0.0 1 +35N const_6 C2C C3C C4C NC 0.000 0.0 1 +35N const_7 C2D C1D ND C4D 0.000 0.0 1 +35N const_8 C3D C4D ND C1D 0.000 0.0 1 +35N const_9 ND C1D C2D C3D 0.000 0.0 1 +35N const_10 C1D C2D C3D C4D 0.000 0.0 1 +35N const_11 C2D C3D C4D ND 0.000 0.0 1 +35N const_12 NA C1A C2A C3A 0.000 0.0 1 +35N const_13 C1A C2A C3A C4A 0.000 0.0 1 +35N const_14 C2A C3A C4A NA 0.000 0.0 1 +35N const_15 C2B C1B NB C4B 0.000 0.0 1 +35N const_16 C3B C4B NB C1B 0.000 0.0 1 +35N const_17 NB C1B C2B C3B 0.000 0.0 1 +35N const_18 C1B C2B C3B C4B 0.000 0.0 1 +35N const_19 C2B C3B C4B NB 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +35N plan-5 CU 0.060 +35N plan-5 NA 0.060 +35N plan-5 C1A 0.060 +35N plan-5 C4A 0.060 +35N plan-6 CU 0.060 +35N plan-6 NB 0.060 +35N plan-6 C1B 0.060 +35N plan-6 C4B 0.060 +35N plan-7 CU 0.060 +35N plan-7 NC 0.060 +35N plan-7 C1C 0.060 +35N plan-7 C4C 0.060 +35N plan-8 CU 0.060 +35N plan-8 ND 0.060 +35N plan-8 C1D 0.060 +35N plan-8 C4D 0.060 +35N plan-1 C1A 0.020 +35N plan-1 C2A 0.020 +35N plan-1 C3A 0.020 +35N plan-1 C4A 0.020 +35N plan-1 H1 0.020 +35N plan-1 H2 0.020 +35N plan-1 HAN 0.020 +35N plan-1 HBN 0.020 +35N plan-1 NA 0.020 +35N plan-2 C1C 0.020 +35N plan-2 C2C 0.020 +35N plan-2 C3C 0.020 +35N plan-2 C4C 0.020 +35N plan-2 H7 0.020 +35N plan-2 H8 0.020 +35N plan-2 HCN 0.020 +35N plan-2 HDN 0.020 +35N plan-2 NC 0.020 +35N plan-3 C1D 0.020 +35N plan-3 C2D 0.020 +35N plan-3 C3D 0.020 +35N plan-3 C4D 0.020 +35N plan-3 H10 0.020 +35N plan-3 H11 0.020 +35N plan-3 H12 0.020 +35N plan-3 H9 0.020 +35N plan-3 ND 0.020 +35N plan-4 C1B 0.020 +35N plan-4 C2B 0.020 +35N plan-4 C3B 0.020 +35N plan-4 C4B 0.020 +35N plan-4 H3 0.020 +35N plan-4 H4 0.020 +35N plan-4 H5 0.020 +35N plan-4 H6 0.020 +35N plan-4 NB 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +35N ring-1 NA YES +35N ring-1 C1A YES +35N ring-1 C2A YES +35N ring-1 C3A YES +35N ring-1 C4A YES +35N ring-2 NC YES +35N ring-2 C1C YES +35N ring-2 C2C YES +35N ring-2 C3C YES +35N ring-2 C4C YES +35N ring-3 ND YES +35N ring-3 C1D YES +35N ring-3 C2D YES +35N ring-3 C3D YES +35N ring-3 C4D YES +35N ring-4 NB YES +35N ring-4 C1B YES +35N ring-4 C2B YES +35N ring-4 C3B YES +35N ring-4 C4B YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +35N acedrg 311 'dictionary generator' +35N 'acedrg_database' 12 'data source' +35N rdkit 2019.09.1 'Chemoinformatics tool' +35N servalcat 0.4.93 'optimization tool' +35N metalCoord 0.1.63 'metal coordination analysis' diff --git a/3/3CG.cif b/3/3CG.cif new file mode 100644 index 000000000..3d11c1abe --- /dev/null +++ b/3/3CG.cif @@ -0,0 +1,230 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +3CG 3CG "(2Z)-3-{3-[dihydroxy(oxido)-lambda~5~-stibanyl]phenyl}prop-2-enoic acid" NON-POLYMER 23 14 . + +data_comp_3CG +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +3CG SB SB SB SB 5.00 -23.634 37.633 4.698 +3CG C3 C3 C CR16 0 -24.752 35.427 2.914 +3CG C2 C2 C CR6 0 -24.718 34.410 1.951 +3CG C7 C7 C CR16 0 -23.460 33.996 1.500 +3CG C6 C6 C CR16 0 -22.291 34.568 1.966 +3CG C4 C4 C CR6 -1 -23.572 36.002 3.377 +3CG C14 C14 C C1 0 -27.180 33.860 1.475 +3CG C1 C1 C C1 0 -25.858 33.684 1.362 +3CG C5 C5 C CR16 0 -22.347 35.566 2.902 +3CG O9 O9 O O -1 -25.332 38.535 4.529 +3CG O10 O10 O O -1 -23.420 37.001 6.509 +3CG O11 O11 O O -1 -22.211 38.867 4.275 +3CG C15 C15 C C 0 -28.018 34.997 1.885 +3CG O16 O16 O O 0 -27.652 36.154 2.025 +3CG O17 O17 O OH1 0 -29.257 34.625 2.101 +3CG H1 H1 H H 0 -25.576 35.717 3.246 +3CG H2 H2 H H 0 -23.406 33.311 0.856 +3CG H3 H3 H H 0 -21.459 34.270 1.634 +3CG H4 H4 H H 0 -27.657 33.084 1.232 +3CG H6 H6 H H 0 -25.620 32.960 0.802 +3CG H8 H8 H H 0 -21.545 35.953 3.212 +3CG H7 H7 H H 0 -24.198 36.826 6.847 +3CG H5 H5 H H 0 -22.546 39.647 4.106 +3CG H12 H12 H H 0 -29.778 35.293 2.351 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3CG C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a])(H){1|C<3>,2|H<1>} +3CG C2 C[6a](C[6a]C[6a]H)2(CCH){1|C<3>,1|H<1>} +3CG C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,2|H<1>} +3CG C6 C[6a](C[6a]C[6a]H)2(H){2|C<3>} +3CG C4 C[6a](C[6a]C[6a]H)2{1|H<1>,2|C<3>} +3CG C14 C(CC[6a]H)(COO)(H) +3CG C1 C(C[6a]C[6a]2)(CCH)(H) +3CG C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|C<3>,2|H<1>} +3CG O9 O +3CG O10 O(H) +3CG O11 O(H) +3CG C15 C(CCH)(OH)(O) +3CG O16 O(CCO) +3CG O17 O(CCO)(H) +3CG H1 H(C[6a]C[6a]2) +3CG H2 H(C[6a]C[6a]2) +3CG H3 H(C[6a]C[6a]2) +3CG H4 H(CCC) +3CG H6 H(CC[6a]C) +3CG H8 H(C[6a]C[6a]2) +3CG H7 H(O) +3CG H5 H(O) +3CG H12 H(OC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +3CG C4 SB SINGLE n 2.1 0.02 2.1 0.02 +3CG SB O9 SINGLE n 1.93 0.02 1.93 0.02 +3CG SB O10 SINGLE n 1.93 0.02 1.93 0.02 +3CG SB O11 SINGLE n 1.93 0.02 1.93 0.02 +3CG C3 C2 DOUBLE y 1.398 0.0100 1.398 0.0100 +3CG C3 C4 SINGLE y 1.391 0.0200 1.391 0.0200 +3CG C2 C7 SINGLE y 1.394 0.0103 1.394 0.0103 +3CG C2 C1 SINGLE n 1.464 0.0100 1.464 0.0100 +3CG C7 C6 DOUBLE y 1.382 0.0111 1.382 0.0111 +3CG C6 C5 SINGLE y 1.372 0.0133 1.372 0.0133 +3CG C4 C5 DOUBLE y 1.391 0.0200 1.391 0.0200 +3CG C14 C1 DOUBLE n 1.323 0.0142 1.323 0.0142 +3CG C14 C15 SINGLE n 1.467 0.0100 1.467 0.0100 +3CG C15 O16 DOUBLE n 1.222 0.0149 1.222 0.0149 +3CG C15 O17 SINGLE n 1.305 0.0165 1.305 0.0165 +3CG C3 H1 SINGLE n 1.085 0.0150 0.943 0.0200 +3CG C7 H2 SINGLE n 1.085 0.0150 0.942 0.0169 +3CG C6 H3 SINGLE n 1.085 0.0150 0.944 0.0172 +3CG C14 H4 SINGLE n 1.085 0.0150 0.942 0.0190 +3CG C1 H6 SINGLE n 1.085 0.0150 0.944 0.0200 +3CG C5 H8 SINGLE n 1.085 0.0150 0.943 0.0200 +3CG O10 H7 SINGLE n 0.972 0.0180 0.866 0.0200 +3CG O11 H5 SINGLE n 0.972 0.0180 0.866 0.0200 +3CG O17 H12 SINGLE n 0.966 0.0059 0.882 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +3CG SB C4 C3 119.9160 5.0 +3CG SB C4 C5 119.9160 5.0 +3CG SB O10 H7 109.47 5.0 +3CG SB O11 H5 109.47 5.0 +3CG C2 C3 C4 120.168 1.50 +3CG C2 C3 H1 119.146 1.50 +3CG C4 C3 H1 120.686 1.50 +3CG C3 C2 C7 118.954 1.63 +3CG C3 C2 C1 120.342 3.00 +3CG C7 C2 C1 120.704 3.00 +3CG C2 C7 C6 121.032 1.50 +3CG C2 C7 H2 119.357 1.50 +3CG C6 C7 H2 119.611 1.50 +3CG C7 C6 C5 119.510 1.50 +3CG C7 C6 H3 119.923 1.50 +3CG C5 C6 H3 120.567 1.50 +3CG C3 C4 C5 120.168 3.00 +3CG C1 C14 C15 122.758 3.00 +3CG C1 C14 H4 118.961 2.26 +3CG C15 C14 H4 118.281 1.63 +3CG C2 C1 C14 127.266 1.50 +3CG C2 C1 H6 116.294 1.50 +3CG C14 C1 H6 116.442 1.50 +3CG C6 C5 C4 120.168 1.50 +3CG C6 C5 H8 119.218 1.50 +3CG C4 C5 H8 120.614 1.50 +3CG C14 C15 O16 122.390 3.00 +3CG C14 C15 O17 114.741 3.00 +3CG O16 C15 O17 122.868 2.18 +3CG C15 O17 H12 110.557 3.00 +3CG C4 SB O9 109.47 5.0 +3CG C4 SB O11 109.47 5.0 +3CG C4 SB O10 109.47 5.0 +3CG O9 SB O11 109.47 5.0 +3CG O9 SB O10 109.47 5.0 +3CG O11 SB O10 109.47 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +3CG const_0 C1 C2 C3 C4 180.000 0.0 1 +3CG const_1 C2 C3 C4 C5 0.000 0.0 1 +3CG sp2_sp2_1 C14 C15 O17 H12 180.000 5.0 2 +3CG const_2 C1 C2 C7 C6 180.000 0.0 1 +3CG sp2_sp2_2 C14 C1 C2 C3 180.000 5.0 2 +3CG const_3 C5 C6 C7 C2 0.000 0.0 1 +3CG const_4 C4 C5 C6 C7 0.000 0.0 1 +3CG const_5 C3 C4 C5 C6 0.000 0.0 1 +3CG sp2_sp2_3 C1 C14 C15 O16 0.000 5.0 2 +3CG sp2_sp2_4 C2 C1 C14 C15 180.000 5.0 2 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +3CG plan-5 SB 0.060 +3CG plan-5 C4 0.060 +3CG plan-5 C3 0.060 +3CG plan-5 C5 0.060 +3CG plan-1 C1 0.020 +3CG plan-1 C2 0.020 +3CG plan-1 C3 0.020 +3CG plan-1 C4 0.020 +3CG plan-1 C5 0.020 +3CG plan-1 C6 0.020 +3CG plan-1 C7 0.020 +3CG plan-1 H1 0.020 +3CG plan-1 H2 0.020 +3CG plan-1 H3 0.020 +3CG plan-1 H8 0.020 +3CG plan-2 C1 0.020 +3CG plan-2 C14 0.020 +3CG plan-2 C15 0.020 +3CG plan-2 H4 0.020 +3CG plan-3 C1 0.020 +3CG plan-3 C14 0.020 +3CG plan-3 C2 0.020 +3CG plan-3 H6 0.020 +3CG plan-4 C14 0.020 +3CG plan-4 C15 0.020 +3CG plan-4 O16 0.020 +3CG plan-4 O17 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3CG ring-1 C3 YES +3CG ring-1 C2 YES +3CG ring-1 C7 YES +3CG ring-1 C6 YES +3CG ring-1 C4 YES +3CG ring-1 C5 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3CG acedrg 311 'dictionary generator' +3CG 'acedrg_database' 12 'data source' +3CG rdkit 2019.09.1 'Chemoinformatics tool' +3CG servalcat 0.4.93 'optimization tool' +3CG metalCoord 0.1.63 'metal coordination analysis' diff --git a/3/3G0.cif b/3/3G0.cif new file mode 100644 index 000000000..a3b578111 --- /dev/null +++ b/3/3G0.cif @@ -0,0 +1,92 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +3G0 3G0 tetracyanoplatinate(II) NON-POLYMER 8 8 . + +data_comp_3G0 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +3G0 PT PT PT PT 4.00 322.189 182.577 50.845 +3G0 C1 C1 C C -1 323.982 182.946 51.651 +3G0 N1 N1 N NSP 0 325.103 183.176 52.155 +3G0 C2 C2 C C -1 321.698 184.504 51.057 +3G0 N2 N2 N NSP 0 321.390 185.709 51.190 +3G0 C3 C3 C C -1 320.396 182.209 50.039 +3G0 N3 N3 N NSP 0 319.276 181.978 49.535 +3G0 C4 C4 C C -1 322.681 180.650 50.633 +3G0 N4 N4 N NSP 0 322.988 179.446 50.500 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3G0 C1 C(N) +3G0 N1 N(C) +3G0 C2 C(N) +3G0 N2 N(C) +3G0 C3 C(N) +3G0 N3 N(C) +3G0 C4 C(N) +3G0 N4 N(C) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +3G0 C3 PT SINGLE n 2.0 0.03 2.0 0.03 +3G0 PT C2 SINGLE n 2.0 0.03 2.0 0.03 +3G0 PT C4 SINGLE n 2.0 0.03 2.0 0.03 +3G0 PT C1 SINGLE n 2.0 0.03 2.0 0.03 +3G0 C3 N3 TRIPLE n 1.250 0.0200 1.250 0.0200 +3G0 C2 N2 TRIPLE n 1.250 0.0200 1.250 0.0200 +3G0 C4 N4 TRIPLE n 1.250 0.0200 1.250 0.0200 +3G0 C1 N1 TRIPLE n 1.250 0.0200 1.250 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +3G0 PT C3 N3 180.00 5.0 +3G0 PT C2 N2 180.00 5.0 +3G0 PT C4 N4 180.00 5.0 +3G0 PT C1 N1 180.00 5.0 +3G0 C1 PT C2 90.0 3.17 +3G0 C1 PT C3 180.0 3.7 +3G0 C1 PT C4 90.0 3.17 +3G0 C2 PT C3 90.0 3.17 +3G0 C2 PT C4 180.0 3.7 +3G0 C3 PT C4 90.0 3.17 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3G0 acedrg 311 'dictionary generator' +3G0 'acedrg_database' 12 'data source' +3G0 rdkit 2019.09.1 'Chemoinformatics tool' +3G0 servalcat 0.4.93 'optimization tool' +3G0 metalCoord 0.1.63 'metal coordination analysis' diff --git a/3/3T3.cif b/3/3T3.cif new file mode 100644 index 000000000..5a26d5325 --- /dev/null +++ b/3/3T3.cif @@ -0,0 +1,520 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +3T3 3T3 . NON-POLYMER 58 36 . + +data_comp_3T3 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +3T3 RU RU RU RU 3.00 82.040 1.408 6.594 +3T3 C6 C6 C CH2 0 82.381 3.813 8.826 +3T3 S8 S8 S SH1 0 86.104 3.056 5.263 +3T3 C21 C21 C CR56 0 81.057 0.373 4.102 +3T3 C22 C22 C CR56 0 79.680 2.111 4.214 +3T3 C23 C23 C CR16 0 78.980 3.257 4.568 +3T3 C25 C25 C CR6 0 77.680 3.015 2.543 +3T3 O1 O1 O O 0 78.999 -0.642 0.182 +3T3 O2 O2 O O 0 82.249 -3.698 1.099 +3T3 O3 O3 O OH1 0 76.693 3.431 1.685 +3T3 C5 C5 C CH2 0 81.606 -0.804 8.913 +3T3 C7 C7 C CH2 0 83.219 2.719 9.420 +3T3 C9 C9 C CH2 0 84.446 3.210 4.583 +3T3 S10 S10 S S2 0 80.533 0.183 7.822 +3T3 C11 C11 C CH2 0 79.729 2.783 8.531 +3T3 N12 N12 N NSP -2 83.467 2.480 5.395 +3T3 S13 S13 S S2 0 81.177 3.304 7.563 +3T3 S14 S14 S S2 0 83.492 1.253 8.369 +3T3 C15 C15 C CH2 0 79.715 1.346 8.959 +3T3 C16 C16 C CH2 0 82.894 -0.164 9.352 +3T3 N18 N18 N NRD5 -1 80.729 1.450 4.878 +3T3 N19 N19 N NR15 0 80.551 -2.325 0.367 +3T3 N20 N20 N NRD6 1 82.776 -0.372 5.573 +3T3 C24 C24 C CR16 0 77.985 3.699 3.729 +3T3 C26 C26 C CR16 0 78.368 1.879 2.184 +3T3 C27 C27 C CR56 0 79.381 1.411 3.019 +3T3 C28 C28 C CR56 0 80.287 0.284 2.964 +3T3 C29 C29 C CR56 0 80.531 -0.782 2.086 +3T3 C30 C30 C CR5 0 79.906 -1.180 0.794 +3T3 C31 C31 C CR5 0 81.540 -2.718 1.254 +3T3 C32 C32 C CR56 0 81.537 -1.731 2.367 +3T3 C33 C33 C CR66 0 82.333 -1.629 3.553 +3T3 C34 C34 C CR16 0 83.355 -2.528 3.913 +3T3 C35 C35 C CR6 0 84.045 -2.331 5.064 +3T3 C36 C36 C CR16 0 83.730 -1.237 5.878 +3T3 C37 C37 C CR66 0 82.077 -0.559 4.420 +3T3 F4 F4 F F 0 85.030 -3.169 5.441 +3T3 H1 H1 H H 0 81.899 4.257 9.551 +3T3 H2 H2 H H 0 82.982 4.475 8.430 +3T3 H3 H3 H HSH1 0 86.710 3.719 4.448 +3T3 H4 H4 H H 0 79.180 3.719 5.360 +3T3 H5 H5 H H 0 76.316 4.144 1.984 +3T3 H6 H6 H H 0 81.826 -1.639 8.455 +3T3 H7 H7 H H 0 81.097 -1.040 9.714 +3T3 H8 H8 H H 0 84.090 3.097 9.655 +3T3 H9 H9 H H 0 82.793 2.436 10.253 +3T3 H10 H10 H H 0 84.198 4.148 4.560 +3T3 H11 H11 H H 0 84.438 2.849 3.681 +3T3 H12 H12 H H 0 78.925 2.951 7.999 +3T3 H13 H13 H H 0 79.671 3.344 9.330 +3T3 H15 H15 H H 0 80.146 1.287 9.836 +3T3 H16 H16 H H 0 78.785 1.067 9.071 +3T3 H17 H17 H H 0 82.791 0.119 10.282 +3T3 H18 H18 H H 0 83.585 -0.855 9.344 +3T3 H19 H19 H H 0 80.362 -2.757 -0.377 +3T3 H20 H20 H H 0 77.499 4.478 3.955 +3T3 H21 H21 H H 0 78.160 1.426 1.392 +3T3 H22 H22 H H 0 83.553 -3.250 3.362 +3T3 H23 H23 H H 0 84.215 -1.109 6.675 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3T3 C6 C(CHHS)(SC)(H)2 +3T3 S8 S(CHHN)(H) +3T3 C21 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[6a,6a]C[6a,6a]N[6a])(N[5a]C[5a,6a]){6|C<3>} +3T3 C22 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +3T3 C23 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|O<2>,3|C<3>} +3T3 C25 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(OH){1|H<1>,2|C<3>} +3T3 O1 O(C[5]C[5,6a]N[5]) +3T3 O2 O(C[5]C[5,6a]N[5]) +3T3 O3 O(C[6a]C[6a]2)(H) +3T3 C5 C(CHHS)(SC)(H)2 +3T3 C7 C(CHHS)(SC)(H)2 +3T3 C9 C(SH)(H)2(N) +3T3 S10 S(CCHH)2 +3T3 C11 C(CHHS)(SC)(H)2 +3T3 N12 N(CHHS) +3T3 S13 S(CCHH)2 +3T3 S14 S(CCHH)2 +3T3 C15 C(CHHS)(SC)(H)2 +3T3 C16 C(CHHS)(SC)(H)2 +3T3 N18 N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<2>,4|C<3>} +3T3 N19 N[5](C[5]C[5,6a]O)2(H){2|C<3>} +3T3 N20 N[6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H){1|F<1>,1|N<2>,3|C<3>} +3T3 C24 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} +3T3 C26 C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]O)(H){1|H<1>,1|N<2>,3|C<3>} +3T3 C27 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|H<1>,1|O<2>,4|C<3>} +3T3 C28 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]N[5a])(C[5,6a]C[5,6a]C[5]){1|H<1>,1|N<2>,1|N<3>,1|O<1>,4|C<3>} +3T3 C29 C[5,6a](C[5,6a]C[6a,6a]C[5])(C[5a,6a]C[5a,6a]2)(C[5]N[5]O){1|H<1>,1|N<2>,1|O<1>,4|C<3>} +3T3 C30 C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +3T3 C31 C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +3T3 C32 C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5a,6a]C[5])(C[5]N[5]O){1|N<2>,1|O<1>,2|H<1>,3|C<3>} +3T3 C33 C[6a,6a](C[6a,6a]C[5a,6a]N[6a])(C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H){1|F<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>} +3T3 C34 C[6a](C[6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]F)(H){1|H<1>,1|N<2>,3|C<3>} +3T3 C35 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(F){2|C<3>} +3T3 C36 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]F)(H){1|H<1>,2|C<3>} +3T3 C37 C[6a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[5,6a]C[6a])(N[6a]C[6a]){2|H<1>,5|C<3>} +3T3 F4 F(C[6a]C[6a]2) +3T3 H1 H(CCHS) +3T3 H2 H(CCHS) +3T3 H3 H(SC) +3T3 H4 H(C[6a]C[5a,6a]C[6a]) +3T3 H5 H(OC[6a]) +3T3 H6 H(CCHS) +3T3 H7 H(CCHS) +3T3 H8 H(CCHS) +3T3 H9 H(CCHS) +3T3 H10 H(CHNS) +3T3 H11 H(CHNS) +3T3 H12 H(CCHS) +3T3 H13 H(CCHS) +3T3 H15 H(CCHS) +3T3 H16 H(CCHS) +3T3 H17 H(CCHS) +3T3 H18 H(CCHS) +3T3 H19 H(N[5]C[5]2) +3T3 H20 H(C[6a]C[6a]2) +3T3 H21 H(C[6a]C[5a,6a]C[6a]) +3T3 H22 H(C[6a]C[6a,6a]C[6a]) +3T3 H23 H(C[6a]C[6a]N[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +3T3 N18 RU SINGLE n 2.15 0.03 2.15 0.03 +3T3 N20 RU SINGLE n 2.15 0.03 2.15 0.03 +3T3 N12 RU SINGLE n 2.15 0.03 2.15 0.03 +3T3 RU S10 SINGLE n 2.3 0.01 2.3 0.01 +3T3 RU S13 SINGLE n 2.3 0.01 2.3 0.01 +3T3 RU S14 SINGLE n 2.3 0.01 2.3 0.01 +3T3 O1 C30 DOUBLE n 1.220 0.0100 1.220 0.0100 +3T3 N19 C30 SINGLE n 1.382 0.0147 1.382 0.0147 +3T3 N19 C31 SINGLE n 1.386 0.0106 1.386 0.0106 +3T3 C29 C30 SINGLE n 1.483 0.0172 1.483 0.0172 +3T3 O2 C31 DOUBLE n 1.219 0.0100 1.219 0.0100 +3T3 C31 C32 SINGLE n 1.486 0.0129 1.486 0.0129 +3T3 C25 O3 SINGLE n 1.369 0.0100 1.369 0.0100 +3T3 C29 C32 SINGLE y 1.401 0.0200 1.401 0.0200 +3T3 C28 C29 DOUBLE y 1.398 0.0100 1.398 0.0100 +3T3 C25 C26 DOUBLE y 1.376 0.0157 1.376 0.0157 +3T3 C26 C27 SINGLE y 1.389 0.0200 1.389 0.0200 +3T3 C32 C33 DOUBLE y 1.426 0.0181 1.426 0.0181 +3T3 C25 C24 SINGLE y 1.401 0.0100 1.401 0.0100 +3T3 C27 C28 SINGLE y 1.443 0.0100 1.443 0.0100 +3T3 C21 C28 SINGLE y 1.376 0.0100 1.376 0.0100 +3T3 C22 C27 DOUBLE y 1.416 0.0120 1.416 0.0120 +3T3 C33 C34 SINGLE y 1.410 0.0100 1.410 0.0100 +3T3 C33 C37 SINGLE y 1.406 0.0111 1.406 0.0111 +3T3 C23 C24 DOUBLE y 1.375 0.0100 1.375 0.0100 +3T3 C34 C35 DOUBLE y 1.357 0.0100 1.357 0.0100 +3T3 C21 C37 DOUBLE y 1.426 0.0134 1.426 0.0134 +3T3 C21 N18 SINGLE y 1.371 0.0100 1.371 0.0100 +3T3 C22 C23 SINGLE y 1.388 0.0100 1.388 0.0100 +3T3 C22 N18 SINGLE y 1.409 0.0187 1.409 0.0187 +3T3 N20 C37 SINGLE y 1.360 0.0100 1.360 0.0100 +3T3 C35 F4 SINGLE n 1.347 0.0112 1.347 0.0112 +3T3 C35 C36 SINGLE y 1.397 0.0135 1.397 0.0135 +3T3 N20 C36 DOUBLE y 1.320 0.0108 1.320 0.0108 +3T3 C9 N12 SINGLE n 1.467 0.0200 1.467 0.0200 +3T3 S8 C9 SINGLE n 1.799 0.0200 1.799 0.0200 +3T3 C5 S10 SINGLE n 1.814 0.0200 1.814 0.0200 +3T3 S10 C15 SINGLE n 1.814 0.0200 1.814 0.0200 +3T3 C11 S13 SINGLE n 1.814 0.0200 1.814 0.0200 +3T3 C6 S13 SINGLE n 1.814 0.0200 1.814 0.0200 +3T3 C7 S14 SINGLE n 1.814 0.0200 1.814 0.0200 +3T3 S14 C16 SINGLE n 1.814 0.0200 1.814 0.0200 +3T3 C11 C15 SINGLE n 1.494 0.0200 1.494 0.0200 +3T3 C5 C16 SINGLE n 1.494 0.0200 1.494 0.0200 +3T3 C6 C7 SINGLE n 1.494 0.0200 1.494 0.0200 +3T3 C6 H1 SINGLE n 1.092 0.0100 0.978 0.0200 +3T3 C6 H2 SINGLE n 1.092 0.0100 0.978 0.0200 +3T3 S8 H3 SINGLE n 1.338 0.0100 1.212 0.0200 +3T3 C23 H4 SINGLE n 1.085 0.0150 0.941 0.0169 +3T3 O3 H5 SINGLE n 0.966 0.0059 0.858 0.0200 +3T3 C5 H6 SINGLE n 1.092 0.0100 0.978 0.0200 +3T3 C5 H7 SINGLE n 1.092 0.0100 0.978 0.0200 +3T3 C7 H8 SINGLE n 1.092 0.0100 0.978 0.0200 +3T3 C7 H9 SINGLE n 1.092 0.0100 0.978 0.0200 +3T3 C9 H10 SINGLE n 1.092 0.0100 0.971 0.0165 +3T3 C9 H11 SINGLE n 1.092 0.0100 0.971 0.0165 +3T3 C11 H12 SINGLE n 1.092 0.0100 0.978 0.0200 +3T3 C11 H13 SINGLE n 1.092 0.0100 0.978 0.0200 +3T3 C15 H15 SINGLE n 1.092 0.0100 0.978 0.0200 +3T3 C15 H16 SINGLE n 1.092 0.0100 0.978 0.0200 +3T3 C16 H17 SINGLE n 1.092 0.0100 0.978 0.0200 +3T3 C16 H18 SINGLE n 1.092 0.0100 0.978 0.0200 +3T3 N19 H19 SINGLE n 1.013 0.0120 0.881 0.0200 +3T3 C24 H20 SINGLE n 1.085 0.0150 0.945 0.0140 +3T3 C26 H21 SINGLE n 1.085 0.0150 0.939 0.0173 +3T3 C34 H22 SINGLE n 1.085 0.0150 0.930 0.0100 +3T3 C36 H23 SINGLE n 1.085 0.0150 0.943 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +3T3 RU N18 C21 127.0355 5.0 +3T3 RU N18 C22 127.0355 5.0 +3T3 RU N20 C37 121.2860 5.0 +3T3 RU N20 C36 121.2860 5.0 +3T3 RU N12 C9 180.00 5.0 +3T3 RU S10 C5 109.47 5.0 +3T3 RU S10 C15 109.47 5.0 +3T3 RU S13 C11 109.47 5.0 +3T3 RU S13 C6 109.47 5.0 +3T3 RU S14 C7 109.47 5.0 +3T3 RU S14 C16 109.47 5.0 +3T3 S13 C6 C7 113.910 3.00 +3T3 S13 C6 H1 108.614 1.50 +3T3 S13 C6 H2 108.614 1.50 +3T3 C7 C6 H1 109.010 3.00 +3T3 C7 C6 H2 109.010 3.00 +3T3 H1 C6 H2 108.004 3.00 +3T3 C9 S8 H3 99.186 3.00 +3T3 C28 C21 C37 121.638 1.50 +3T3 C28 C21 N18 108.793 2.03 +3T3 C37 C21 N18 129.570 3.00 +3T3 C27 C22 C23 120.476 1.50 +3T3 C27 C22 N18 109.982 3.00 +3T3 C23 C22 N18 129.542 1.53 +3T3 C24 C23 C22 118.215 1.50 +3T3 C24 C23 H4 120.897 1.50 +3T3 C22 C23 H4 120.888 1.50 +3T3 O3 C25 C26 119.143 3.00 +3T3 O3 C25 C24 118.820 3.00 +3T3 C26 C25 C24 122.037 3.00 +3T3 C25 O3 H5 109.369 1.50 +3T3 S10 C5 C16 113.910 3.00 +3T3 S10 C5 H6 108.614 1.50 +3T3 S10 C5 H7 108.614 1.50 +3T3 C16 C5 H6 109.010 3.00 +3T3 C16 C5 H7 109.010 3.00 +3T3 H6 C5 H7 108.004 3.00 +3T3 S14 C7 C6 113.910 3.00 +3T3 S14 C7 H8 108.614 1.50 +3T3 S14 C7 H9 108.614 1.50 +3T3 C6 C7 H8 109.010 3.00 +3T3 C6 C7 H9 109.010 3.00 +3T3 H8 C7 H9 108.004 3.00 +3T3 N12 C9 S8 111.127 2.34 +3T3 N12 C9 H10 108.598 3.00 +3T3 N12 C9 H11 108.598 3.00 +3T3 S8 C9 H10 108.757 3.00 +3T3 S8 C9 H11 108.757 3.00 +3T3 H10 C9 H11 109.481 2.11 +3T3 C5 S10 C15 102.179 2.56 +3T3 S13 C11 C15 113.910 3.00 +3T3 S13 C11 H12 108.614 1.50 +3T3 S13 C11 H13 108.614 1.50 +3T3 C15 C11 H12 109.010 3.00 +3T3 C15 C11 H13 109.010 3.00 +3T3 H12 C11 H13 108.004 3.00 +3T3 C11 S13 C6 102.179 2.56 +3T3 C7 S14 C16 102.179 2.56 +3T3 S10 C15 C11 113.910 3.00 +3T3 S10 C15 H15 108.614 1.50 +3T3 S10 C15 H16 108.614 1.50 +3T3 C11 C15 H15 109.010 3.00 +3T3 C11 C15 H16 109.010 3.00 +3T3 H15 C15 H16 108.004 3.00 +3T3 S14 C16 C5 113.910 3.00 +3T3 S14 C16 H17 108.614 1.50 +3T3 S14 C16 H18 108.614 1.50 +3T3 C5 C16 H17 109.010 3.00 +3T3 C5 C16 H18 109.010 3.00 +3T3 H17 C16 H18 108.004 3.00 +3T3 C21 N18 C22 105.929 1.50 +3T3 C30 N19 C31 111.136 1.50 +3T3 C30 N19 H19 124.685 1.50 +3T3 C31 N19 H19 124.179 3.00 +3T3 C37 N20 C36 117.428 1.50 +3T3 C25 C24 C23 121.096 1.50 +3T3 C25 C24 H20 119.339 1.50 +3T3 C23 C24 H20 119.565 1.50 +3T3 C25 C26 C27 118.602 1.50 +3T3 C25 C26 H21 121.031 1.50 +3T3 C27 C26 H21 120.366 1.50 +3T3 C26 C27 C28 132.804 1.94 +3T3 C26 C27 C22 119.574 1.50 +3T3 C28 C27 C22 107.621 3.00 +3T3 C29 C28 C27 132.204 3.00 +3T3 C29 C28 C21 120.121 3.00 +3T3 C27 C28 C21 107.675 3.00 +3T3 C30 C29 C32 107.887 2.09 +3T3 C30 C29 C28 131.668 1.50 +3T3 C32 C29 C28 120.445 1.92 +3T3 O1 C30 N19 125.320 2.97 +3T3 O1 C30 C29 128.332 1.50 +3T3 N19 C30 C29 106.348 1.50 +3T3 N19 C31 O2 124.604 1.50 +3T3 N19 C31 C32 106.743 1.50 +3T3 O2 C31 C32 128.654 1.50 +3T3 C31 C32 C29 107.887 2.09 +3T3 C31 C32 C33 131.416 1.50 +3T3 C29 C32 C33 120.697 3.00 +3T3 C32 C33 C34 123.076 1.50 +3T3 C32 C33 C37 117.689 1.50 +3T3 C34 C33 C37 119.235 2.14 +3T3 C33 C34 C35 120.420 1.50 +3T3 C33 C34 H22 119.400 1.50 +3T3 C35 C34 H22 120.180 1.50 +3T3 C34 C35 F4 121.263 1.50 +3T3 C34 C35 C36 119.563 1.50 +3T3 F4 C35 C36 119.174 1.50 +3T3 C35 C36 N20 122.067 1.50 +3T3 C35 C36 H23 119.230 1.50 +3T3 N20 C36 H23 118.703 1.50 +3T3 C33 C37 C21 119.410 1.96 +3T3 C33 C37 N20 121.287 1.50 +3T3 C21 C37 N20 119.303 1.59 +3T3 N18 RU S10 92.28 2.78 +3T3 N18 RU N20 87.22 4.47 +3T3 N18 RU S13 92.28 2.78 +3T3 N18 RU N12 87.22 4.47 +3T3 N18 RU S14 176.53 1.74 +3T3 S10 RU N20 92.28 2.78 +3T3 S10 RU S13 88.25 0.52 +3T3 S10 RU N12 176.53 1.74 +3T3 S10 RU S14 88.25 0.52 +3T3 N20 RU S13 176.53 1.74 +3T3 N20 RU N12 87.22 4.47 +3T3 N20 RU S14 92.28 2.78 +3T3 S13 RU N12 92.28 2.78 +3T3 S13 RU S14 88.25 0.52 +3T3 N12 RU S14 92.28 2.78 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +3T3 sp3_sp3_1 S13 C6 C7 S14 180.000 10.0 3 +3T3 sp3_sp3_2 C7 C6 S13 C11 180.000 10.0 3 +3T3 sp3_sp3_3 C6 C7 S14 C16 180.000 10.0 3 +3T3 sp3_sp3_4 C11 C15 S10 C5 180.000 10.0 3 +3T3 sp3_sp3_5 C15 C11 S13 C6 180.000 10.0 3 +3T3 sp3_sp3_6 S13 C11 C15 S10 180.000 10.0 3 +3T3 sp3_sp3_7 C5 C16 S14 C7 180.000 10.0 3 +3T3 sp3_sp3_8 N12 C9 S8 H3 180.000 10.0 3 +3T3 sp2_sp2_1 O1 C30 N19 C31 180.000 5.0 1 +3T3 sp2_sp2_2 O2 C31 N19 C30 180.000 5.0 1 +3T3 const_0 C35 C36 N20 C37 0.000 0.0 1 +3T3 const_1 C33 C37 N20 C36 0.000 0.0 1 +3T3 const_2 C25 C26 C27 C28 180.000 0.0 1 +3T3 const_3 C26 C27 C28 C29 0.000 0.0 1 +3T3 const_4 C27 C28 C29 C30 0.000 0.0 1 +3T3 sp2_sp2_3 C32 C29 C30 O1 180.000 5.0 1 +3T3 const_5 C30 C29 C32 C31 0.000 0.0 1 +3T3 sp2_sp2_4 O2 C31 C32 C29 180.000 5.0 1 +3T3 const_6 C31 C32 C33 C34 0.000 0.0 1 +3T3 const_7 C28 C21 N18 C22 0.000 0.0 1 +3T3 const_8 C37 C21 C28 C29 0.000 0.0 1 +3T3 const_9 C28 C21 C37 C33 0.000 0.0 1 +3T3 const_10 C32 C33 C34 C35 180.000 0.0 1 +3T3 const_11 C32 C33 C37 C21 0.000 0.0 1 +3T3 const_12 C33 C34 C35 F4 180.000 0.0 1 +3T3 const_13 F4 C35 C36 N20 180.000 0.0 1 +3T3 const_14 C27 C22 N18 C21 0.000 0.0 1 +3T3 const_15 C23 C22 C27 C26 0.000 0.0 1 +3T3 const_16 C27 C22 C23 C24 0.000 0.0 1 +3T3 const_17 C22 C23 C24 C25 0.000 0.0 1 +3T3 const_18 C23 C24 C25 O3 180.000 0.0 1 +3T3 const_19 O3 C25 C26 C27 180.000 0.0 1 +3T3 sp2_sp2_5 C26 C25 O3 H5 180.000 5.0 2 +3T3 sp3_sp3_9 C16 C5 S10 C15 180.000 10.0 3 +3T3 sp3_sp3_10 S14 C16 C5 S10 180.000 10.0 3 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +3T3 plan-8 RU 0.060 +3T3 plan-8 N18 0.060 +3T3 plan-8 C21 0.060 +3T3 plan-8 C22 0.060 +3T3 plan-9 RU 0.060 +3T3 plan-9 N20 0.060 +3T3 plan-9 C37 0.060 +3T3 plan-9 C36 0.060 +3T3 plan-1 C21 0.020 +3T3 plan-1 C22 0.020 +3T3 plan-1 C23 0.020 +3T3 plan-1 C26 0.020 +3T3 plan-1 C27 0.020 +3T3 plan-1 C28 0.020 +3T3 plan-1 C29 0.020 +3T3 plan-1 C37 0.020 +3T3 plan-1 N18 0.020 +3T3 plan-2 C21 0.020 +3T3 plan-2 C32 0.020 +3T3 plan-2 C33 0.020 +3T3 plan-2 C34 0.020 +3T3 plan-2 C35 0.020 +3T3 plan-2 C36 0.020 +3T3 plan-2 C37 0.020 +3T3 plan-2 F4 0.020 +3T3 plan-2 H22 0.020 +3T3 plan-2 H23 0.020 +3T3 plan-2 N20 0.020 +3T3 plan-3 C22 0.020 +3T3 plan-3 C23 0.020 +3T3 plan-3 C24 0.020 +3T3 plan-3 C25 0.020 +3T3 plan-3 C26 0.020 +3T3 plan-3 C27 0.020 +3T3 plan-3 C28 0.020 +3T3 plan-3 H20 0.020 +3T3 plan-3 H21 0.020 +3T3 plan-3 H4 0.020 +3T3 plan-3 N18 0.020 +3T3 plan-3 O3 0.020 +3T3 plan-4 C21 0.020 +3T3 plan-4 C27 0.020 +3T3 plan-4 C28 0.020 +3T3 plan-4 C29 0.020 +3T3 plan-4 C30 0.020 +3T3 plan-4 C31 0.020 +3T3 plan-4 C32 0.020 +3T3 plan-4 C33 0.020 +3T3 plan-4 C34 0.020 +3T3 plan-4 C37 0.020 +3T3 plan-4 N18 0.020 +3T3 plan-4 N20 0.020 +3T3 plan-5 C30 0.020 +3T3 plan-5 C31 0.020 +3T3 plan-5 H19 0.020 +3T3 plan-5 N19 0.020 +3T3 plan-6 C29 0.020 +3T3 plan-6 C30 0.020 +3T3 plan-6 N19 0.020 +3T3 plan-6 O1 0.020 +3T3 plan-7 C31 0.020 +3T3 plan-7 C32 0.020 +3T3 plan-7 N19 0.020 +3T3 plan-7 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3T3 ring-1 C21 YES +3T3 ring-1 C22 YES +3T3 ring-1 N18 YES +3T3 ring-1 C27 YES +3T3 ring-1 C28 YES +3T3 ring-2 N19 NO +3T3 ring-2 C29 NO +3T3 ring-2 C30 NO +3T3 ring-2 C31 NO +3T3 ring-2 C32 NO +3T3 ring-3 N20 YES +3T3 ring-3 C33 YES +3T3 ring-3 C34 YES +3T3 ring-3 C35 YES +3T3 ring-3 C36 YES +3T3 ring-3 C37 YES +3T3 ring-4 C22 YES +3T3 ring-4 C23 YES +3T3 ring-4 C25 YES +3T3 ring-4 C24 YES +3T3 ring-4 C26 YES +3T3 ring-4 C27 YES +3T3 ring-5 C21 YES +3T3 ring-5 C28 YES +3T3 ring-5 C29 YES +3T3 ring-5 C32 YES +3T3 ring-5 C33 YES +3T3 ring-5 C37 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3T3 acedrg 311 'dictionary generator' +3T3 'acedrg_database' 12 'data source' +3T3 rdkit 2019.09.1 'Chemoinformatics tool' +3T3 servalcat 0.4.93 'optimization tool' +3T3 metalCoord 0.1.63 'metal coordination analysis' diff --git a/3/3UQ.cif b/3/3UQ.cif new file mode 100644 index 000000000..e1d97d580 --- /dev/null +++ b/3/3UQ.cif @@ -0,0 +1,344 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +3UQ 3UQ "[(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,4a,8a-eta)-naphthalene]ruthenium(1+)" NON-POLYMER 28 15 . + +data_comp_3UQ +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +3UQ RU RU RU RU 1.00 -0.615 0.612 -0.584 +3UQ CC1 CC1 C CR15 0 1.077 0.892 -1.928 +3UQ CC2 CC2 C CR15 0 0.032 0.256 -2.633 +3UQ CC3 CC3 C CR15 0 -1.080 1.128 -2.648 +3UQ CC4 CC4 C CR15 -1 0.612 2.158 -1.507 +3UQ CC5 CC5 C CR15 0 -0.721 2.304 -1.952 +3UQ CA1 CA1 C CR16 0 -1.086 1.222 1.483 +3UQ CA2 CA2 C CR16 0 -2.246 0.822 0.882 +3UQ CA3 CA3 C CR16 0 -2.338 -0.450 0.286 +3UQ CA4 CA4 C CR16 0 -1.268 -1.299 0.302 +3UQ CA5 CA5 C CR66 0 -0.044 -0.917 0.919 +3UQ CA6 CA6 C CR66 0 0.048 0.366 1.519 +3UQ CA7 CA7 C CR16 0 1.271 0.744 2.134 +3UQ CA8 CA8 C CR16 0 2.335 -0.102 2.149 +3UQ CA9 CA9 C CR16 0 2.244 -1.371 1.556 +3UQ CA0 CA0 C CR16 0 1.091 -1.770 0.957 +3UQ HC1 HC1 H H 0 1.933 0.536 -1.767 +3UQ HC2 HC2 H H 0 0.069 -0.599 -3.025 +3UQ HC3 HC3 H H 0 -1.912 0.957 -3.051 +3UQ HC4 HC4 H H 0 1.104 2.792 -1.017 +3UQ HC5 HC5 H H 0 -1.272 3.053 -1.810 +3UQ HA1 HA1 H H 0 -1.036 2.077 1.879 +3UQ HA2 HA2 H H 0 -2.991 1.402 0.866 +3UQ HA3 HA3 H H 0 -3.144 -0.718 -0.127 +3UQ HA4 HA4 H H 0 -1.340 -2.150 -0.100 +3UQ HA7 HA7 H H 0 1.345 1.595 2.537 +3UQ HA8 HA8 H H 0 3.141 0.165 2.562 +3UQ HA9 HA9 H H 0 2.989 -1.950 1.572 +3UQ HA0 HA0 H H 0 1.042 -2.626 0.561 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3UQ CC1 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +3UQ CC2 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +3UQ CC3 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +3UQ CC4 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +3UQ CC5 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +3UQ CA1 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +3UQ CA2 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +3UQ CA3 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +3UQ CA4 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +3UQ CA5 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{2|C<3>,4|H<1>} +3UQ CA6 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{2|C<3>,4|H<1>} +3UQ CA7 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +3UQ CA8 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +3UQ CA9 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +3UQ CA0 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +3UQ HC1 H(C[5a]C[5a]2) +3UQ HC2 H(C[5a]C[5a]2) +3UQ HC3 H(C[5a]C[5a]2) +3UQ HC4 H(C[5a]C[5a]2) +3UQ HC5 H(C[5a]C[5a]2) +3UQ HA1 H(C[6a]C[6a,6a]C[6a]) +3UQ HA2 H(C[6a]C[6a]2) +3UQ HA3 H(C[6a]C[6a]2) +3UQ HA4 H(C[6a]C[6a,6a]C[6a]) +3UQ HA7 H(C[6a]C[6a,6a]C[6a]) +3UQ HA8 H(C[6a]C[6a]2) +3UQ HA9 H(C[6a]C[6a]2) +3UQ HA0 H(C[6a]C[6a,6a]C[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +3UQ CC1 RU SINGLE n 2.18 0.02 2.18 0.02 +3UQ CC2 RU SINGLE n 2.18 0.02 2.18 0.02 +3UQ CC3 RU SINGLE n 2.18 0.02 2.18 0.02 +3UQ CC4 RU SINGLE n 2.18 0.02 2.18 0.02 +3UQ CC5 RU SINGLE n 2.18 0.02 2.18 0.02 +3UQ CA1 RU SINGLE n 2.22 0.03 2.22 0.03 +3UQ CA2 RU SINGLE n 2.22 0.03 2.22 0.03 +3UQ CA3 RU SINGLE n 2.22 0.03 2.22 0.03 +3UQ CA4 RU SINGLE n 2.22 0.03 2.22 0.03 +3UQ CA5 RU SINGLE n 2.22 0.03 2.22 0.03 +3UQ CA6 RU SINGLE n 2.22 0.03 2.22 0.03 +3UQ CC1 CC2 DOUBLE y 1.411 0.0182 1.411 0.0182 +3UQ CC2 CC3 SINGLE y 1.411 0.0182 1.411 0.0182 +3UQ CC3 CC5 DOUBLE y 1.411 0.0182 1.411 0.0182 +3UQ CC4 CC5 SINGLE y 1.411 0.0182 1.411 0.0182 +3UQ CC1 CC4 SINGLE y 1.411 0.0182 1.411 0.0182 +3UQ CA1 CA2 DOUBLE y 1.359 0.0134 1.359 0.0134 +3UQ CA2 CA3 SINGLE y 1.402 0.0144 1.402 0.0144 +3UQ CA3 CA4 DOUBLE y 1.359 0.0134 1.359 0.0134 +3UQ CA4 CA5 SINGLE y 1.421 0.0179 1.421 0.0179 +3UQ CA5 CA6 DOUBLE y 1.422 0.0200 1.422 0.0200 +3UQ CA1 CA6 SINGLE y 1.421 0.0179 1.421 0.0179 +3UQ CA6 CA7 SINGLE y 1.421 0.0179 1.421 0.0179 +3UQ CA7 CA8 DOUBLE y 1.359 0.0134 1.359 0.0134 +3UQ CA8 CA9 SINGLE y 1.402 0.0144 1.402 0.0144 +3UQ CA9 CA0 DOUBLE y 1.359 0.0134 1.359 0.0134 +3UQ CA5 CA0 SINGLE y 1.421 0.0179 1.421 0.0179 +3UQ CC1 HC1 SINGLE n 1.085 0.0150 0.941 0.0156 +3UQ CC2 HC2 SINGLE n 1.085 0.0150 0.941 0.0156 +3UQ CC3 HC3 SINGLE n 1.085 0.0150 0.941 0.0156 +3UQ CC4 HC4 SINGLE n 1.085 0.0150 0.941 0.0156 +3UQ CC5 HC5 SINGLE n 1.085 0.0150 0.941 0.0156 +3UQ CA1 HA1 SINGLE n 1.085 0.0150 0.944 0.0200 +3UQ CA2 HA2 SINGLE n 1.085 0.0150 0.944 0.0200 +3UQ CA3 HA3 SINGLE n 1.085 0.0150 0.944 0.0200 +3UQ CA4 HA4 SINGLE n 1.085 0.0150 0.944 0.0200 +3UQ CA7 HA7 SINGLE n 1.085 0.0150 0.944 0.0200 +3UQ CA8 HA8 SINGLE n 1.085 0.0150 0.944 0.0200 +3UQ CA9 HA9 SINGLE n 1.085 0.0150 0.944 0.0200 +3UQ CA0 HA0 SINGLE n 1.085 0.0150 0.944 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +3UQ CC2 CC1 CC4 108.000 1.50 +3UQ CC2 CC1 HC1 126.000 2.30 +3UQ CC4 CC1 HC1 126.000 2.30 +3UQ CC1 CC2 CC3 108.000 1.50 +3UQ CC1 CC2 HC2 126.000 2.30 +3UQ CC3 CC2 HC2 126.000 2.30 +3UQ CC2 CC3 CC5 108.000 1.50 +3UQ CC2 CC3 HC3 126.000 2.30 +3UQ CC5 CC3 HC3 126.000 2.30 +3UQ CC5 CC4 CC1 108.000 1.50 +3UQ CC5 CC4 HC4 126.000 2.30 +3UQ CC1 CC4 HC4 126.000 2.30 +3UQ CC3 CC5 CC4 108.000 1.50 +3UQ CC3 CC5 HC5 126.000 2.30 +3UQ CC4 CC5 HC5 126.000 2.30 +3UQ CA2 CA1 CA6 120.878 1.50 +3UQ CA2 CA1 HA1 119.679 1.50 +3UQ CA6 CA1 HA1 119.443 1.50 +3UQ CA1 CA2 CA3 120.306 1.50 +3UQ CA1 CA2 HA2 119.862 1.50 +3UQ CA3 CA2 HA2 119.832 1.50 +3UQ CA2 CA3 CA4 120.306 1.50 +3UQ CA2 CA3 HA3 119.832 1.50 +3UQ CA4 CA3 HA3 119.862 1.50 +3UQ CA3 CA4 CA5 120.878 1.50 +3UQ CA3 CA4 HA4 119.679 1.50 +3UQ CA5 CA4 HA4 119.443 1.50 +3UQ CA4 CA5 CA6 118.817 1.50 +3UQ CA4 CA5 CA0 122.367 1.51 +3UQ CA6 CA5 CA0 118.817 1.50 +3UQ CA5 CA6 CA1 118.817 1.50 +3UQ CA5 CA6 CA7 118.817 1.50 +3UQ CA1 CA6 CA7 122.367 1.51 +3UQ CA6 CA7 CA8 120.878 1.50 +3UQ CA6 CA7 HA7 119.443 1.50 +3UQ CA8 CA7 HA7 119.679 1.50 +3UQ CA7 CA8 CA9 120.306 1.50 +3UQ CA7 CA8 HA8 119.862 1.50 +3UQ CA9 CA8 HA8 119.832 1.50 +3UQ CA8 CA9 CA0 120.306 1.50 +3UQ CA8 CA9 HA9 119.832 1.50 +3UQ CA0 CA9 HA9 119.862 1.50 +3UQ CA9 CA0 CA5 120.878 1.50 +3UQ CA9 CA0 HA0 119.679 1.50 +3UQ CA5 CA0 HA0 119.443 1.50 +3UQ CC1 RU CC2 38.12 1.65 +3UQ CC1 RU CC3 63.76 1.88 +3UQ CC1 RU CC4 38.13 1.82 +3UQ CC1 RU CC5 63.77 2.02 +3UQ CC1 RU CA1 136.54 13.13 +3UQ CC1 RU CA2 162.87 10.29 +3UQ CC1 RU CA3 155.04 15.17 +3UQ CC1 RU CA4 125.89 11.23 +3UQ CC1 RU CA5 110.0 4.15 +3UQ CC1 RU CA6 114.22 7.2 +3UQ CC2 RU CC3 38.12 1.53 +3UQ CC2 RU CC4 63.78 2.11 +3UQ CC2 RU CC5 63.76 1.88 +3UQ CC2 RU CA1 164.14 7.46 +3UQ CC2 RU CA2 148.4 14.16 +3UQ CC2 RU CA3 121.31 10.01 +3UQ CC2 RU CA4 109.1 3.05 +3UQ CC2 RU CA5 117.41 8.68 +3UQ CC2 RU CA6 142.37 13.8 +3UQ CC3 RU CC4 63.78 2.11 +3UQ CC3 RU CC5 38.12 1.65 +3UQ CC3 RU CA1 142.37 13.8 +3UQ CC3 RU CA2 117.41 8.68 +3UQ CC3 RU CA3 109.1 3.05 +3UQ CC3 RU CA4 121.31 10.01 +3UQ CC3 RU CA5 148.4 14.16 +3UQ CC3 RU CA6 164.14 7.46 +3UQ CC4 RU CC5 38.13 1.82 +3UQ CC4 RU CA1 111.73 5.67 +3UQ CC4 RU CA2 130.99 12.28 +3UQ CC4 RU CA3 160.29 13.92 +3UQ CC4 RU CA4 160.29 13.92 +3UQ CC4 RU CA5 130.99 12.28 +3UQ CC4 RU CA6 111.73 5.67 +3UQ CC5 RU CA1 114.22 7.2 +3UQ CC5 RU CA2 110.0 4.15 +3UQ CC5 RU CA3 125.89 11.23 +3UQ CC5 RU CA4 155.04 15.17 +3UQ CC5 RU CA5 162.87 10.29 +3UQ CC5 RU CA6 136.54 13.13 +3UQ CA1 RU CA2 37.13 1.21 +3UQ CA1 RU CA3 66.92 1.43 +3UQ CA1 RU CA4 79.07 1.22 +3UQ CA1 RU CA5 66.92 1.25 +3UQ CA1 RU CA6 37.13 1.22 +3UQ CA2 RU CA3 37.14 1.45 +3UQ CA2 RU CA4 66.9 1.28 +3UQ CA2 RU CA5 79.08 1.18 +3UQ CA2 RU CA6 66.92 1.25 +3UQ CA3 RU CA4 37.11 1.23 +3UQ CA3 RU CA5 66.9 1.28 +3UQ CA3 RU CA6 79.07 1.22 +3UQ CA4 RU CA5 37.14 1.45 +3UQ CA4 RU CA6 66.92 1.43 +3UQ CA5 RU CA6 37.13 1.21 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +3UQ const_0 CC4 CC1 CC2 CC3 0.000 0.0 1 +3UQ const_1 CC2 CC1 CC4 CC5 0.000 0.0 1 +3UQ const_2 CA5 CA6 CA7 CA8 0.000 0.0 1 +3UQ const_3 CA6 CA7 CA8 CA9 0.000 0.0 1 +3UQ const_4 CA7 CA8 CA9 CA0 0.000 0.0 1 +3UQ const_5 CA5 CA0 CA9 CA8 0.000 0.0 1 +3UQ const_6 CC1 CC2 CC3 CC5 0.000 0.0 1 +3UQ const_7 CC2 CC3 CC5 CC4 0.000 0.0 1 +3UQ const_8 CC1 CC4 CC5 CC3 0.000 0.0 1 +3UQ const_9 CA2 CA1 CA6 CA5 0.000 0.0 1 +3UQ const_10 CA6 CA1 CA2 CA3 0.000 0.0 1 +3UQ const_11 CA1 CA2 CA3 CA4 0.000 0.0 1 +3UQ const_12 CA2 CA3 CA4 CA5 0.000 0.0 1 +3UQ const_13 CA3 CA4 CA5 CA6 0.000 0.0 1 +3UQ const_14 CA4 CA5 CA6 CA1 0.000 0.0 1 +3UQ const_15 CA9 CA0 CA5 CA4 180.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +3UQ plan-1 CC1 0.020 +3UQ plan-1 CC2 0.020 +3UQ plan-1 CC3 0.020 +3UQ plan-1 CC4 0.020 +3UQ plan-1 CC5 0.020 +3UQ plan-1 HC1 0.020 +3UQ plan-1 HC2 0.020 +3UQ plan-1 HC3 0.020 +3UQ plan-1 HC4 0.020 +3UQ plan-1 HC5 0.020 +3UQ plan-2 CA0 0.020 +3UQ plan-2 CA1 0.020 +3UQ plan-2 CA4 0.020 +3UQ plan-2 CA5 0.020 +3UQ plan-2 CA6 0.020 +3UQ plan-2 CA7 0.020 +3UQ plan-2 CA8 0.020 +3UQ plan-2 CA9 0.020 +3UQ plan-2 HA0 0.020 +3UQ plan-2 HA7 0.020 +3UQ plan-2 HA8 0.020 +3UQ plan-2 HA9 0.020 +3UQ plan-3 CA0 0.020 +3UQ plan-3 CA1 0.020 +3UQ plan-3 CA2 0.020 +3UQ plan-3 CA3 0.020 +3UQ plan-3 CA4 0.020 +3UQ plan-3 CA5 0.020 +3UQ plan-3 CA6 0.020 +3UQ plan-3 CA7 0.020 +3UQ plan-3 HA1 0.020 +3UQ plan-3 HA2 0.020 +3UQ plan-3 HA3 0.020 +3UQ plan-3 HA4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3UQ ring-1 CC1 YES +3UQ ring-1 CC2 YES +3UQ ring-1 CC3 YES +3UQ ring-1 CC4 YES +3UQ ring-1 CC5 YES +3UQ ring-2 CA5 YES +3UQ ring-2 CA6 YES +3UQ ring-2 CA7 YES +3UQ ring-2 CA8 YES +3UQ ring-2 CA9 YES +3UQ ring-2 CA0 YES +3UQ ring-3 CA1 YES +3UQ ring-3 CA2 YES +3UQ ring-3 CA3 YES +3UQ ring-3 CA4 YES +3UQ ring-3 CA5 YES +3UQ ring-3 CA6 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3UQ acedrg 311 'dictionary generator' +3UQ 'acedrg_database' 12 'data source' +3UQ rdkit 2019.09.1 'Chemoinformatics tool' +3UQ servalcat 0.4.93 'optimization tool' +3UQ metalCoord 0.1.63 'metal coordination analysis' diff --git a/3/3WB.cif b/3/3WB.cif new file mode 100644 index 000000000..9c261542c --- /dev/null +++ b/3/3WB.cif @@ -0,0 +1,764 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +3WB 3WB . NON-POLYMER 78 52 . + +data_comp_3WB +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +3WB RU RU RU RU 0.00 -6.140 21.586 2.108 +3WB C37 C37 C CR16 0 -9.644 22.852 -0.235 +3WB C38 C38 C CR16 0 -8.845 22.604 0.888 +3WB N11 N11 N NRD6 0 -9.241 22.588 -1.457 +3WB C35 C35 C CR66 0 -7.989 22.051 -1.610 +3WB C36 C36 C CR66 0 -7.179 21.801 -0.469 +3WB C29 C29 C CR66 0 -5.872 21.240 -0.643 +3WB N12 N12 N NRD6 1 -7.630 22.087 0.778 +3WB C34 C34 C CR16 0 -7.484 21.739 -2.910 +3WB C33 C33 C CR16 0 -6.256 21.211 -3.074 +3WB C32 C32 C CR66 0 -5.409 20.944 -1.954 +3WB N10 N10 N NRD6 0 -4.161 20.407 -2.135 +3WB C31 C31 C CR16 0 -3.434 20.186 -1.064 +3WB C30 C30 C CR16 0 -3.892 20.478 0.226 +3WB N9 N9 N NRD6 1 -5.092 20.997 0.439 +3WB N1 N1 N NRD6 1 -4.652 20.971 3.339 +3WB C12 C12 C CR16 0 -3.581 21.596 3.806 +3WB C11 C11 C CR16 0 -2.647 21.008 4.670 +3WB C9 C9 C CR16 0 -2.837 19.710 5.061 +3WB N8 N8 N NRD6 1 -5.422 23.514 1.987 +3WB C28 C28 C CR16 0 -4.570 24.147 1.192 +3WB C27 C27 C CR16 0 -4.316 25.516 1.328 +3WB N7 N7 N NRD6 0 -4.902 26.253 2.244 +3WB C26 C26 C CR66 0 -6.045 24.242 2.946 +3WB C25 C25 C CR66 0 -5.789 25.633 3.085 +3WB C24 C24 C CR16 0 -6.463 26.372 4.106 +3WB C23 C23 C CR16 0 -7.337 25.775 4.939 +3WB C22 C22 C CR66 0 -7.624 24.379 4.834 +3WB N6 N6 N NRD6 0 -8.515 23.783 5.688 +3WB C21 C21 C CR16 0 -8.734 22.496 5.537 +3WB C20 C20 C CR16 0 -8.094 21.738 4.551 +3WB C19 C19 C CR66 0 -6.975 23.606 3.833 +3WB N5 N5 N NRD6 1 -7.227 22.280 3.708 +3WB N2 N2 N NRD6 1 -6.834 19.702 2.374 +3WB C1 C1 C CR66 0 -6.024 19.002 3.201 +3WB C10 C10 C CR66 0 -4.843 19.687 3.721 +3WB C8 C8 C CR66 0 -3.954 19.009 4.591 +3WB C2 C2 C CR16 0 -7.907 19.084 1.901 +3WB C3 C3 C CR16 0 -8.244 17.759 2.206 +3WB C4 C4 C CR16 0 -7.426 17.046 3.041 +3WB C5 C5 C CR66 0 -6.281 17.658 3.566 +3WB C6 C6 C CR66 0 -5.368 16.952 4.464 +3WB C7 C7 C CR66 0 -4.214 17.621 4.972 +3WB N4 N4 N NRD6 0 -3.359 17.012 5.790 +3WB N3 N3 N NRD6 0 -5.634 15.692 4.789 +3WB C15 C15 C CR66 0 -4.775 15.060 5.618 +3WB C13 C13 C CR66 0 -3.625 15.726 6.125 +3WB C16 C16 C CR6 0 -5.034 13.702 5.988 +3WB C17 C17 C CR16 0 -4.146 13.074 6.837 +3WB C18 C18 C CR6 0 -3.000 13.713 7.348 +3WB C14 C14 C CR16 0 -2.755 15.025 6.991 +3WB C39 C39 C CH3 0 -2.067 12.972 8.273 +3WB C40 C40 C CH3 0 -6.249 12.992 5.456 +3WB H37 H37 H H 0 -10.510 23.224 -0.110 +3WB H38 H38 H H 0 -9.182 22.813 1.752 +3WB H34 H34 H H 0 -8.022 21.905 -3.666 +3WB H33 H33 H H 0 -5.948 21.015 -3.943 +3WB H31 H31 H H 0 -2.565 19.814 -1.170 +3WB H30 H30 H H 0 -3.326 20.299 0.970 +3WB H12 H12 H H 0 -3.442 22.489 3.544 +3WB H11 H11 H H 0 -1.904 21.499 4.973 +3WB H9 H9 H H 0 -2.219 19.299 5.641 +3WB H28 H28 H H 0 -4.121 23.657 0.512 +3WB H27 H27 H H 0 -3.698 25.930 0.735 +3WB H24 H24 H H 0 -6.292 27.295 4.198 +3WB H23 H23 H H 0 -7.767 26.286 5.604 +3WB H21 H21 H H 0 -9.350 22.066 6.121 +3WB H20 H20 H H 0 -8.287 20.809 4.483 +3WB H2 H2 H H 0 -8.475 19.565 1.326 +3WB H3 H3 H H 0 -9.018 17.368 1.841 +3WB H4 H4 H H 0 -7.638 16.153 3.257 +3WB H17 H17 H H 0 -4.308 12.183 7.084 +3WB H14 H14 H H 0 -1.987 15.467 7.329 +3WB H392 H392 H H 0 -1.160 13.305 8.164 +3WB H39 H39 H H 0 -2.084 12.022 8.068 +3WB H391 H391 H H 0 -2.349 13.106 9.194 +3WB H40 H40 H H 0 -6.223 12.053 5.703 +3WB H402 H402 H H 0 -6.270 13.060 4.489 +3WB H401 H401 H H 0 -7.050 13.397 5.823 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3WB C37 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +3WB C38 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +3WB N11 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +3WB C35 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +3WB C36 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +3WB C29 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +3WB N12 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +3WB C34 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +3WB C33 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +3WB C32 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +3WB N10 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +3WB C31 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +3WB C30 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +3WB N9 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +3WB N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +3WB C12 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +3WB C11 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +3WB C9 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +3WB N8 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +3WB C28 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +3WB C27 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +3WB N7 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +3WB C26 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +3WB C25 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +3WB C24 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +3WB C23 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +3WB C22 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +3WB N6 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +3WB C21 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +3WB C20 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +3WB C19 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +3WB N5 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +3WB N2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +3WB C1 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +3WB C10 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +3WB C8 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +3WB C2 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +3WB C3 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +3WB C4 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +3WB C5 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +3WB C6 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +3WB C7 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +3WB N4 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +3WB N3 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|C<4>,1|N<2>,5|C<3>} +3WB C15 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]C){2|H<1>,3|C<3>} +3WB C13 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){2|C<4>,3|C<3>} +3WB C16 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(CH3){1|C<4>,1|N<2>,2|C<3>} +3WB C17 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<2>} +3WB C18 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CH3){1|C<3>,1|C<4>,1|N<2>} +3WB C14 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(H){1|H<1>,1|N<2>,2|C<3>} +3WB C39 C(C[6a]C[6a]2)(H)3 +3WB C40 C(C[6a]C[6a,6a]C[6a])(H)3 +3WB H37 H(C[6a]C[6a]N[6a]) +3WB H38 H(C[6a]C[6a]N[6a]) +3WB H34 H(C[6a]C[6a,6a]C[6a]) +3WB H33 H(C[6a]C[6a,6a]C[6a]) +3WB H31 H(C[6a]C[6a]N[6a]) +3WB H30 H(C[6a]C[6a]N[6a]) +3WB H12 H(C[6a]C[6a]N[6a]) +3WB H11 H(C[6a]C[6a]2) +3WB H9 H(C[6a]C[6a,6a]C[6a]) +3WB H28 H(C[6a]C[6a]N[6a]) +3WB H27 H(C[6a]C[6a]N[6a]) +3WB H24 H(C[6a]C[6a,6a]C[6a]) +3WB H23 H(C[6a]C[6a,6a]C[6a]) +3WB H21 H(C[6a]C[6a]N[6a]) +3WB H20 H(C[6a]C[6a]N[6a]) +3WB H2 H(C[6a]C[6a]N[6a]) +3WB H3 H(C[6a]C[6a]2) +3WB H4 H(C[6a]C[6a,6a]C[6a]) +3WB H17 H(C[6a]C[6a]2) +3WB H14 H(C[6a]C[6a,6a]C[6a]) +3WB H392 H(CC[6a]HH) +3WB H39 H(CC[6a]HH) +3WB H391 H(CC[6a]HH) +3WB H40 H(CC[6a]HH) +3WB H402 H(CC[6a]HH) +3WB H401 H(CC[6a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +3WB N9 RU SINGLE n 2.07 0.06 2.07 0.06 +3WB N12 RU SINGLE n 2.07 0.06 2.07 0.06 +3WB N8 RU SINGLE n 2.07 0.06 2.07 0.06 +3WB RU N2 SINGLE n 2.07 0.06 2.07 0.06 +3WB RU N1 SINGLE n 2.07 0.06 2.07 0.06 +3WB RU N5 SINGLE n 2.07 0.06 2.07 0.06 +3WB C34 C33 SINGLE y 1.343 0.0100 1.343 0.0100 +3WB C33 C32 DOUBLE y 1.427 0.0100 1.427 0.0100 +3WB C35 C34 DOUBLE y 1.427 0.0100 1.427 0.0100 +3WB C32 N10 SINGLE y 1.370 0.0100 1.370 0.0100 +3WB N10 C31 DOUBLE y 1.312 0.0100 1.312 0.0100 +3WB C29 C32 SINGLE y 1.433 0.0200 1.433 0.0200 +3WB N11 C35 SINGLE y 1.370 0.0100 1.370 0.0100 +3WB C35 C36 SINGLE y 1.433 0.0200 1.433 0.0200 +3WB C37 N11 DOUBLE y 1.312 0.0100 1.312 0.0100 +3WB C31 C30 SINGLE y 1.397 0.0157 1.397 0.0157 +3WB C36 C29 DOUBLE y 1.446 0.0200 1.446 0.0200 +3WB C29 N9 SINGLE y 1.357 0.0106 1.357 0.0106 +3WB C36 N12 SINGLE y 1.357 0.0106 1.357 0.0106 +3WB C37 C38 SINGLE y 1.397 0.0157 1.397 0.0157 +3WB C30 N9 DOUBLE y 1.326 0.0100 1.326 0.0100 +3WB C38 N12 DOUBLE y 1.326 0.0100 1.326 0.0100 +3WB C28 C27 SINGLE y 1.397 0.0157 1.397 0.0157 +3WB N8 C28 DOUBLE y 1.326 0.0100 1.326 0.0100 +3WB C27 N7 DOUBLE y 1.312 0.0100 1.312 0.0100 +3WB C2 C3 DOUBLE y 1.402 0.0103 1.402 0.0103 +3WB N2 C2 SINGLE y 1.325 0.0104 1.325 0.0104 +3WB N8 C26 SINGLE y 1.357 0.0106 1.357 0.0106 +3WB N7 C25 SINGLE y 1.370 0.0100 1.370 0.0100 +3WB C3 C4 SINGLE y 1.369 0.0100 1.369 0.0100 +3WB N2 C1 DOUBLE y 1.352 0.0100 1.352 0.0100 +3WB C26 C25 DOUBLE y 1.433 0.0200 1.433 0.0200 +3WB C26 C19 SINGLE y 1.446 0.0200 1.446 0.0200 +3WB C25 C24 SINGLE y 1.427 0.0100 1.427 0.0100 +3WB C4 C5 DOUBLE y 1.398 0.0100 1.398 0.0100 +3WB C1 C5 SINGLE y 1.416 0.0200 1.416 0.0200 +3WB C1 C10 SINGLE y 1.452 0.0200 1.452 0.0200 +3WB N1 C10 DOUBLE y 1.352 0.0100 1.352 0.0100 +3WB N1 C12 SINGLE y 1.325 0.0104 1.325 0.0104 +3WB C5 C6 SINGLE y 1.460 0.0100 1.460 0.0100 +3WB C19 N5 DOUBLE y 1.357 0.0106 1.357 0.0106 +3WB C20 N5 SINGLE y 1.326 0.0100 1.326 0.0100 +3WB C10 C8 SINGLE y 1.416 0.0200 1.416 0.0200 +3WB C12 C11 DOUBLE y 1.402 0.0103 1.402 0.0103 +3WB C22 C19 SINGLE y 1.433 0.0200 1.433 0.0200 +3WB C24 C23 DOUBLE y 1.343 0.0100 1.343 0.0100 +3WB C21 C20 DOUBLE y 1.397 0.0157 1.397 0.0157 +3WB C6 N3 SINGLE y 1.328 0.0100 1.328 0.0100 +3WB C6 C7 DOUBLE y 1.425 0.0100 1.425 0.0100 +3WB C11 C9 SINGLE y 1.369 0.0100 1.369 0.0100 +3WB C9 C8 DOUBLE y 1.398 0.0100 1.398 0.0100 +3WB C8 C7 SINGLE y 1.460 0.0100 1.460 0.0100 +3WB C23 C22 SINGLE y 1.427 0.0100 1.427 0.0100 +3WB C22 N6 DOUBLE y 1.370 0.0100 1.370 0.0100 +3WB N3 C15 DOUBLE y 1.353 0.0153 1.353 0.0153 +3WB C7 N4 SINGLE y 1.329 0.0100 1.329 0.0100 +3WB N6 C21 SINGLE y 1.312 0.0100 1.312 0.0100 +3WB C16 C40 SINGLE n 1.502 0.0100 1.502 0.0100 +3WB C15 C16 SINGLE y 1.432 0.0117 1.432 0.0117 +3WB C15 C13 SINGLE y 1.428 0.0131 1.428 0.0131 +3WB N4 C13 DOUBLE y 1.355 0.0100 1.355 0.0100 +3WB C16 C17 DOUBLE y 1.378 0.0110 1.378 0.0110 +3WB C13 C14 SINGLE y 1.413 0.0100 1.413 0.0100 +3WB C17 C18 SINGLE y 1.404 0.0139 1.404 0.0139 +3WB C18 C14 DOUBLE y 1.376 0.0169 1.376 0.0169 +3WB C18 C39 SINGLE n 1.506 0.0112 1.506 0.0112 +3WB C37 H37 SINGLE n 1.085 0.0150 0.951 0.0200 +3WB C38 H38 SINGLE n 1.085 0.0150 0.951 0.0200 +3WB C34 H34 SINGLE n 1.085 0.0150 0.943 0.0165 +3WB C33 H33 SINGLE n 1.085 0.0150 0.943 0.0165 +3WB C31 H31 SINGLE n 1.085 0.0150 0.951 0.0200 +3WB C30 H30 SINGLE n 1.085 0.0150 0.951 0.0200 +3WB C12 H12 SINGLE n 1.085 0.0150 0.942 0.0200 +3WB C11 H11 SINGLE n 1.085 0.0150 0.941 0.0183 +3WB C9 H9 SINGLE n 1.085 0.0150 0.943 0.0165 +3WB C28 H28 SINGLE n 1.085 0.0150 0.951 0.0200 +3WB C27 H27 SINGLE n 1.085 0.0150 0.951 0.0200 +3WB C24 H24 SINGLE n 1.085 0.0150 0.943 0.0165 +3WB C23 H23 SINGLE n 1.085 0.0150 0.943 0.0165 +3WB C21 H21 SINGLE n 1.085 0.0150 0.951 0.0200 +3WB C20 H20 SINGLE n 1.085 0.0150 0.951 0.0200 +3WB C2 H2 SINGLE n 1.085 0.0150 0.942 0.0200 +3WB C3 H3 SINGLE n 1.085 0.0150 0.941 0.0183 +3WB C4 H4 SINGLE n 1.085 0.0150 0.943 0.0165 +3WB C17 H17 SINGLE n 1.085 0.0150 0.939 0.0103 +3WB C14 H14 SINGLE n 1.085 0.0150 0.948 0.0100 +3WB C39 H392 SINGLE n 1.092 0.0100 0.972 0.0144 +3WB C39 H39 SINGLE n 1.092 0.0100 0.972 0.0144 +3WB C39 H391 SINGLE n 1.092 0.0100 0.972 0.0144 +3WB C40 H40 SINGLE n 1.092 0.0100 0.970 0.0185 +3WB C40 H402 SINGLE n 1.092 0.0100 0.970 0.0185 +3WB C40 H401 SINGLE n 1.092 0.0100 0.970 0.0185 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +3WB RU N9 C29 121.1445 5.0 +3WB RU N9 C30 121.1445 5.0 +3WB RU N12 C36 121.1445 5.0 +3WB RU N12 C38 121.1445 5.0 +3WB RU N8 C28 121.1445 5.0 +3WB RU N8 C26 121.1445 5.0 +3WB RU N2 C2 121.4075 5.0 +3WB RU N2 C1 121.4075 5.0 +3WB RU N1 C10 121.4075 5.0 +3WB RU N1 C12 121.4075 5.0 +3WB RU N5 C19 121.1445 5.0 +3WB RU N5 C20 121.1445 5.0 +3WB N11 C37 C38 122.209 1.50 +3WB N11 C37 H37 118.759 1.50 +3WB C38 C37 H37 119.032 2.52 +3WB C37 C38 N12 122.153 1.50 +3WB C37 C38 H38 118.996 2.52 +3WB N12 C38 H38 118.851 3.00 +3WB C35 N11 C37 117.496 1.50 +3WB C34 C35 N11 120.160 1.50 +3WB C34 C35 C36 119.625 1.50 +3WB N11 C35 C36 120.215 1.50 +3WB C35 C36 C29 119.877 1.50 +3WB C35 C36 N12 120.215 1.50 +3WB C29 C36 N12 119.908 1.50 +3WB C32 C29 C36 119.877 1.50 +3WB C32 C29 N9 120.215 1.50 +3WB C36 C29 N9 119.908 1.50 +3WB C36 N12 C38 117.711 1.50 +3WB C33 C34 C35 120.498 1.50 +3WB C33 C34 H34 119.806 1.50 +3WB C35 C34 H34 119.696 1.50 +3WB C34 C33 C32 120.498 1.50 +3WB C34 C33 H33 119.806 1.50 +3WB C32 C33 H33 119.696 1.50 +3WB C33 C32 N10 120.160 1.50 +3WB C33 C32 C29 119.625 1.50 +3WB N10 C32 C29 120.215 1.50 +3WB C32 N10 C31 117.496 1.50 +3WB N10 C31 C30 122.209 1.50 +3WB N10 C31 H31 118.759 1.50 +3WB C30 C31 H31 119.032 2.52 +3WB C31 C30 N9 122.153 1.50 +3WB C31 C30 H30 118.996 2.52 +3WB N9 C30 H30 118.851 3.00 +3WB C29 N9 C30 117.711 1.50 +3WB C10 N1 C12 117.185 1.50 +3WB N1 C12 C11 124.071 1.50 +3WB N1 C12 H12 117.760 1.50 +3WB C11 C12 H12 118.169 1.50 +3WB C12 C11 C9 118.678 1.50 +3WB C12 C11 H11 120.472 1.50 +3WB C9 C11 H11 120.851 1.50 +3WB C11 C9 C8 119.240 1.50 +3WB C11 C9 H9 120.391 1.50 +3WB C8 C9 H9 120.369 1.50 +3WB C28 N8 C26 117.711 1.50 +3WB C27 C28 N8 122.153 1.50 +3WB C27 C28 H28 118.996 2.52 +3WB N8 C28 H28 118.851 3.00 +3WB C28 C27 N7 122.209 1.50 +3WB C28 C27 H27 119.032 2.52 +3WB N7 C27 H27 118.759 1.50 +3WB C27 N7 C25 117.496 1.50 +3WB N8 C26 C25 120.215 1.50 +3WB N8 C26 C19 119.908 1.50 +3WB C25 C26 C19 119.877 1.50 +3WB N7 C25 C26 120.215 1.50 +3WB N7 C25 C24 120.160 1.50 +3WB C26 C25 C24 119.625 1.50 +3WB C25 C24 C23 120.498 1.50 +3WB C25 C24 H24 119.696 1.50 +3WB C23 C24 H24 119.806 1.50 +3WB C24 C23 C22 120.498 1.50 +3WB C24 C23 H23 119.806 1.50 +3WB C22 C23 H23 119.696 1.50 +3WB C19 C22 C23 119.625 1.50 +3WB C19 C22 N6 120.215 1.50 +3WB C23 C22 N6 120.160 1.50 +3WB C22 N6 C21 117.496 1.50 +3WB C20 C21 N6 122.209 1.50 +3WB C20 C21 H21 119.032 2.52 +3WB N6 C21 H21 118.759 1.50 +3WB N5 C20 C21 122.153 1.50 +3WB N5 C20 H20 118.851 3.00 +3WB C21 C20 H20 118.996 2.52 +3WB C26 C19 N5 119.908 1.50 +3WB C26 C19 C22 119.877 1.50 +3WB N5 C19 C22 120.215 1.50 +3WB C19 N5 C20 117.711 1.50 +3WB C2 N2 C1 117.185 1.50 +3WB N2 C1 C5 122.586 1.50 +3WB N2 C1 C10 117.460 1.50 +3WB C5 C1 C10 119.954 1.50 +3WB C1 C10 N1 117.460 1.50 +3WB C1 C10 C8 119.954 1.50 +3WB N1 C10 C8 122.586 1.50 +3WB C10 C8 C9 118.239 1.50 +3WB C10 C8 C7 120.424 1.50 +3WB C9 C8 C7 121.337 1.50 +3WB C3 C2 N2 124.071 1.50 +3WB C3 C2 H2 118.169 1.50 +3WB N2 C2 H2 117.760 1.50 +3WB C2 C3 C4 118.678 1.50 +3WB C2 C3 H3 120.472 1.50 +3WB C4 C3 H3 120.851 1.50 +3WB C3 C4 C5 119.240 1.50 +3WB C3 C4 H4 120.391 1.50 +3WB C5 C4 H4 120.369 1.50 +3WB C4 C5 C1 118.239 1.50 +3WB C4 C5 C6 121.337 1.50 +3WB C1 C5 C6 120.424 1.50 +3WB C5 C6 N3 118.670 1.50 +3WB C5 C6 C7 119.623 1.50 +3WB N3 C6 C7 121.707 1.50 +3WB C6 C7 C8 119.623 1.50 +3WB C6 C7 N4 121.707 1.50 +3WB C8 C7 N4 118.670 1.50 +3WB C7 N4 C13 116.692 1.50 +3WB C6 N3 C15 117.968 1.50 +3WB N3 C15 C16 118.353 1.50 +3WB N3 C15 C13 120.962 1.50 +3WB C16 C15 C13 120.685 3.00 +3WB C15 C13 N4 120.962 1.50 +3WB C15 C13 C14 118.977 1.50 +3WB N4 C13 C14 120.061 1.50 +3WB C40 C16 C15 119.930 2.46 +3WB C40 C16 C17 121.080 1.50 +3WB C15 C16 C17 118.990 1.50 +3WB C16 C17 C18 122.290 1.50 +3WB C16 C17 H17 119.014 1.50 +3WB C18 C17 H17 118.696 1.50 +3WB C17 C18 C14 118.233 1.50 +3WB C17 C18 C39 120.479 1.50 +3WB C14 C18 C39 121.289 1.50 +3WB C13 C14 C18 120.825 1.50 +3WB C13 C14 H14 119.335 1.63 +3WB C18 C14 H14 119.839 1.50 +3WB C18 C39 H392 109.599 1.50 +3WB C18 C39 H39 109.599 1.50 +3WB C18 C39 H391 109.599 1.50 +3WB H392 C39 H39 109.334 1.91 +3WB H392 C39 H391 109.334 1.91 +3WB H39 C39 H391 109.334 1.91 +3WB C16 C40 H40 109.588 1.50 +3WB C16 C40 H402 109.588 1.50 +3WB C16 C40 H401 109.588 1.50 +3WB H40 C40 H402 109.207 2.17 +3WB H40 C40 H401 109.207 2.17 +3WB H402 C40 H401 109.207 2.17 +3WB N2 RU N9 90.0 2.69 +3WB N2 RU N1 90.0 2.69 +3WB N2 RU N12 90.0 2.69 +3WB N2 RU N8 180.0 3.12 +3WB N2 RU N5 90.0 2.69 +3WB N9 RU N1 90.0 2.69 +3WB N9 RU N12 90.0 2.69 +3WB N9 RU N8 90.0 2.69 +3WB N9 RU N5 180.0 3.12 +3WB N1 RU N12 180.0 3.12 +3WB N1 RU N8 90.0 2.69 +3WB N1 RU N5 90.0 2.69 +3WB N12 RU N8 90.0 2.69 +3WB N12 RU N5 90.0 2.69 +3WB N8 RU N5 90.0 2.69 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +3WB const_0 N11 C37 C38 N12 0.000 0.0 1 +3WB const_1 C38 C37 N11 C35 0.000 0.0 1 +3WB const_2 C30 C31 N10 C32 0.000 0.0 1 +3WB const_3 N9 C30 C31 N10 0.000 0.0 1 +3WB const_4 C31 C30 N9 C29 0.000 0.0 1 +3WB const_5 C11 C12 N1 C10 0.000 0.0 1 +3WB const_6 C1 C10 N1 C12 180.000 0.0 1 +3WB const_7 C9 C11 C12 N1 0.000 0.0 1 +3WB const_8 C12 C11 C9 C8 0.000 0.0 1 +3WB const_9 C10 C8 C9 C11 0.000 0.0 1 +3WB const_10 C27 C28 N8 C26 0.000 0.0 1 +3WB const_11 C25 C26 N8 C28 0.000 0.0 1 +3WB const_12 N7 C27 C28 N8 0.000 0.0 1 +3WB const_13 C37 C38 N12 C36 0.000 0.0 1 +3WB const_14 C28 C27 N7 C25 0.000 0.0 1 +3WB const_15 C26 C25 N7 C27 0.000 0.0 1 +3WB const_16 N7 C25 C26 N8 0.000 0.0 1 +3WB const_17 N5 C19 C26 N8 0.000 0.0 1 +3WB const_18 C23 C24 C25 N7 180.000 0.0 1 +3WB const_19 C22 C23 C24 C25 0.000 0.0 1 +3WB const_20 C19 C22 C23 C24 0.000 0.0 1 +3WB const_21 C19 C22 N6 C21 0.000 0.0 1 +3WB const_22 C26 C19 C22 C23 0.000 0.0 1 +3WB const_23 C20 C21 N6 C22 0.000 0.0 1 +3WB const_24 N5 C20 C21 N6 0.000 0.0 1 +3WB const_25 C21 C20 N5 C19 0.000 0.0 1 +3WB const_26 C34 C35 N11 C37 180.000 0.0 1 +3WB const_27 C26 C19 N5 C20 180.000 0.0 1 +3WB const_28 C5 C1 N2 C2 0.000 0.0 1 +3WB const_29 C3 C2 N2 C1 0.000 0.0 1 +3WB const_30 N2 C1 C10 N1 0.000 0.0 1 +3WB const_31 N2 C1 C5 C4 0.000 0.0 1 +3WB const_32 C1 C10 C8 C9 180.000 0.0 1 +3WB const_33 C6 C7 C8 C10 0.000 0.0 1 +3WB const_34 N2 C2 C3 C4 0.000 0.0 1 +3WB const_35 C2 C3 C4 C5 0.000 0.0 1 +3WB const_36 C3 C4 C5 C1 0.000 0.0 1 +3WB const_37 C4 C5 C6 N3 0.000 0.0 1 +3WB const_38 C34 C35 C36 C29 0.000 0.0 1 +3WB const_39 C33 C34 C35 N11 180.000 0.0 1 +3WB const_40 C5 C6 C7 C8 0.000 0.0 1 +3WB const_41 C5 C6 N3 C15 180.000 0.0 1 +3WB const_42 C6 C7 N4 C13 0.000 0.0 1 +3WB const_43 C15 C13 N4 C7 0.000 0.0 1 +3WB const_44 C16 C15 N3 C6 180.000 0.0 1 +3WB const_45 N4 C13 C15 N3 0.000 0.0 1 +3WB const_46 N3 C15 C16 C40 0.000 0.0 1 +3WB const_47 C15 C13 C14 C18 0.000 0.0 1 +3WB const_48 C40 C16 C17 C18 180.000 0.0 1 +3WB sp2_sp3_1 C15 C16 C40 H40 150.000 20.0 6 +3WB const_49 C16 C17 C18 C39 180.000 0.0 1 +3WB const_50 C13 C14 C18 C39 180.000 0.0 1 +3WB sp2_sp3_2 C17 C18 C39 H392 150.000 20.0 6 +3WB const_51 C32 C29 C36 C35 0.000 0.0 1 +3WB const_52 C35 C36 N12 C38 0.000 0.0 1 +3WB const_53 C32 C29 N9 C30 0.000 0.0 1 +3WB const_54 C36 C29 C32 C33 0.000 0.0 1 +3WB const_55 C32 C33 C34 C35 0.000 0.0 1 +3WB const_56 N10 C32 C33 C34 180.000 0.0 1 +3WB const_57 C33 C32 N10 C31 180.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +3WB plan-12 RU 0.060 +3WB plan-12 N9 0.060 +3WB plan-12 C29 0.060 +3WB plan-12 C30 0.060 +3WB plan-13 RU 0.060 +3WB plan-13 N12 0.060 +3WB plan-13 C36 0.060 +3WB plan-13 C38 0.060 +3WB plan-14 RU 0.060 +3WB plan-14 N8 0.060 +3WB plan-14 C28 0.060 +3WB plan-14 C26 0.060 +3WB plan-15 RU 0.060 +3WB plan-15 N2 0.060 +3WB plan-15 C2 0.060 +3WB plan-15 C1 0.060 +3WB plan-16 RU 0.060 +3WB plan-16 N1 0.060 +3WB plan-16 C10 0.060 +3WB plan-16 C12 0.060 +3WB plan-17 RU 0.060 +3WB plan-17 N5 0.060 +3WB plan-17 C19 0.060 +3WB plan-17 C20 0.060 +3WB plan-1 C29 0.020 +3WB plan-1 C34 0.020 +3WB plan-1 C35 0.020 +3WB plan-1 C36 0.020 +3WB plan-1 C37 0.020 +3WB plan-1 C38 0.020 +3WB plan-1 H37 0.020 +3WB plan-1 H38 0.020 +3WB plan-1 N11 0.020 +3WB plan-1 N12 0.020 +3WB plan-2 C29 0.020 +3WB plan-2 C30 0.020 +3WB plan-2 C31 0.020 +3WB plan-2 C32 0.020 +3WB plan-2 C33 0.020 +3WB plan-2 C36 0.020 +3WB plan-2 H30 0.020 +3WB plan-2 H31 0.020 +3WB plan-2 N10 0.020 +3WB plan-2 N9 0.020 +3WB plan-3 C1 0.020 +3WB plan-3 C10 0.020 +3WB plan-3 C11 0.020 +3WB plan-3 C12 0.020 +3WB plan-3 C7 0.020 +3WB plan-3 C8 0.020 +3WB plan-3 C9 0.020 +3WB plan-3 H11 0.020 +3WB plan-3 H12 0.020 +3WB plan-3 H9 0.020 +3WB plan-3 N1 0.020 +3WB plan-4 C19 0.020 +3WB plan-4 C24 0.020 +3WB plan-4 C25 0.020 +3WB plan-4 C26 0.020 +3WB plan-4 C27 0.020 +3WB plan-4 C28 0.020 +3WB plan-4 H27 0.020 +3WB plan-4 H28 0.020 +3WB plan-4 N7 0.020 +3WB plan-4 N8 0.020 +3WB plan-5 C19 0.020 +3WB plan-5 C22 0.020 +3WB plan-5 C23 0.020 +3WB plan-5 C24 0.020 +3WB plan-5 C25 0.020 +3WB plan-5 C26 0.020 +3WB plan-5 H23 0.020 +3WB plan-5 H24 0.020 +3WB plan-5 N5 0.020 +3WB plan-5 N6 0.020 +3WB plan-5 N7 0.020 +3WB plan-5 N8 0.020 +3WB plan-6 C19 0.020 +3WB plan-6 C20 0.020 +3WB plan-6 C21 0.020 +3WB plan-6 C22 0.020 +3WB plan-6 C23 0.020 +3WB plan-6 C26 0.020 +3WB plan-6 H20 0.020 +3WB plan-6 H21 0.020 +3WB plan-6 N5 0.020 +3WB plan-6 N6 0.020 +3WB plan-7 C1 0.020 +3WB plan-7 C10 0.020 +3WB plan-7 C2 0.020 +3WB plan-7 C3 0.020 +3WB plan-7 C4 0.020 +3WB plan-7 C5 0.020 +3WB plan-7 C6 0.020 +3WB plan-7 H2 0.020 +3WB plan-7 H3 0.020 +3WB plan-7 H4 0.020 +3WB plan-7 N2 0.020 +3WB plan-8 C1 0.020 +3WB plan-8 C10 0.020 +3WB plan-8 C4 0.020 +3WB plan-8 C5 0.020 +3WB plan-8 C6 0.020 +3WB plan-8 C7 0.020 +3WB plan-8 C8 0.020 +3WB plan-8 C9 0.020 +3WB plan-8 N1 0.020 +3WB plan-8 N2 0.020 +3WB plan-8 N3 0.020 +3WB plan-8 N4 0.020 +3WB plan-9 C29 0.020 +3WB plan-9 C32 0.020 +3WB plan-9 C33 0.020 +3WB plan-9 C34 0.020 +3WB plan-9 C35 0.020 +3WB plan-9 C36 0.020 +3WB plan-9 H33 0.020 +3WB plan-9 H34 0.020 +3WB plan-9 N10 0.020 +3WB plan-9 N11 0.020 +3WB plan-9 N12 0.020 +3WB plan-9 N9 0.020 +3WB plan-10 C13 0.020 +3WB plan-10 C14 0.020 +3WB plan-10 C15 0.020 +3WB plan-10 C16 0.020 +3WB plan-10 C5 0.020 +3WB plan-10 C6 0.020 +3WB plan-10 C7 0.020 +3WB plan-10 C8 0.020 +3WB plan-10 N3 0.020 +3WB plan-10 N4 0.020 +3WB plan-11 C13 0.020 +3WB plan-11 C14 0.020 +3WB plan-11 C15 0.020 +3WB plan-11 C16 0.020 +3WB plan-11 C17 0.020 +3WB plan-11 C18 0.020 +3WB plan-11 C39 0.020 +3WB plan-11 C40 0.020 +3WB plan-11 H14 0.020 +3WB plan-11 H17 0.020 +3WB plan-11 N3 0.020 +3WB plan-11 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3WB ring-1 C37 YES +3WB ring-1 C38 YES +3WB ring-1 N11 YES +3WB ring-1 C35 YES +3WB ring-1 C36 YES +3WB ring-1 N12 YES +3WB ring-2 C29 YES +3WB ring-2 C32 YES +3WB ring-2 N10 YES +3WB ring-2 C31 YES +3WB ring-2 C30 YES +3WB ring-2 N9 YES +3WB ring-3 N1 YES +3WB ring-3 C12 YES +3WB ring-3 C11 YES +3WB ring-3 C9 YES +3WB ring-3 C10 YES +3WB ring-3 C8 YES +3WB ring-4 N8 YES +3WB ring-4 C28 YES +3WB ring-4 C27 YES +3WB ring-4 N7 YES +3WB ring-4 C26 YES +3WB ring-4 C25 YES +3WB ring-5 C26 YES +3WB ring-5 C25 YES +3WB ring-5 C24 YES +3WB ring-5 C23 YES +3WB ring-5 C22 YES +3WB ring-5 C19 YES +3WB ring-6 C22 YES +3WB ring-6 N6 YES +3WB ring-6 C21 YES +3WB ring-6 C20 YES +3WB ring-6 C19 YES +3WB ring-6 N5 YES +3WB ring-7 N2 YES +3WB ring-7 C1 YES +3WB ring-7 C2 YES +3WB ring-7 C3 YES +3WB ring-7 C4 YES +3WB ring-7 C5 YES +3WB ring-8 C1 YES +3WB ring-8 C10 YES +3WB ring-8 C8 YES +3WB ring-8 C5 YES +3WB ring-8 C6 YES +3WB ring-8 C7 YES +3WB ring-9 C35 YES +3WB ring-9 C36 YES +3WB ring-9 C29 YES +3WB ring-9 C34 YES +3WB ring-9 C33 YES +3WB ring-9 C32 YES +3WB ring-10 C6 YES +3WB ring-10 C7 YES +3WB ring-10 N4 YES +3WB ring-10 N3 YES +3WB ring-10 C15 YES +3WB ring-10 C13 YES +3WB ring-11 C15 YES +3WB ring-11 C13 YES +3WB ring-11 C16 YES +3WB ring-11 C17 YES +3WB ring-11 C18 YES +3WB ring-11 C14 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3WB acedrg 311 'dictionary generator' +3WB 'acedrg_database' 12 'data source' +3WB rdkit 2019.09.1 'Chemoinformatics tool' +3WB servalcat 0.4.93 'optimization tool' +3WB metalCoord 0.1.63 'metal coordination analysis' diff --git a/3/3ZZ.cif b/3/3ZZ.cif index b384c72d7..f51741e12 100644 --- a/3/3ZZ.cif +++ b/3/3ZZ.cif @@ -7,185 +7,260 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3ZZ 3ZZ 'PROTOPORPHYRIN IX CONTAINING INDIUM ' NON-POLYMER 75 43 . +3ZZ 3ZZ "PROTOPORPHYRIN IX CONTAINING INDIUM" NON-POLYMER 72 42 . data_comp_3ZZ loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3ZZ CHA C CR16 0 -8.815 22.787 -2.222 -3ZZ C1A C CR56 0.000 -9.463 22.280 -3.322 -3ZZ C2A C CR5 0.000 -10.139 23.052 -4.359 -3ZZ CAA C CH2 0.000 -10.298 24.630 -4.452 -3ZZ CBA C CH2 0.000 -9.133 25.553 -4.017 -3ZZ CGA C C 0.000 -8.195 25.918 -5.171 -3ZZ O1A O O 0.000 -8.701 26.144 -6.323 -3ZZ O2A O O2 0.000 -6.927 25.989 -4.966 -3ZZ C3A C CR5 0.000 -10.653 22.127 -5.239 -3ZZ CMA C CH3 0.000 -11.454 22.443 -6.532 -3ZZ C4A C CR56 0.000 -10.317 20.773 -4.794 -3ZZ NA N N 0.000 -9.564 20.923 -3.655 -3ZZ CHB C CR16 0.000 -10.600 19.580 -5.433 -3ZZ C1B C CR56 0.000 -10.366 18.303 -4.950 -3ZZ C2B C CR5 0.000 -10.892 17.028 -5.439 -3ZZ CMB C CH3 0.000 -11.827 16.894 -6.647 -3ZZ C3B C CR5 0.000 -10.391 16.048 -4.656 -3ZZ CAB C C2 0.000 -10.560 14.499 -4.611 -3ZZ CBB C C2 0.000 -10.779 13.683 -5.636 -3ZZ C4B C CR56 0.000 -9.554 16.689 -3.670 -3ZZ NB N N 0.000 -9.521 18.042 -3.901 -3ZZ CHC C CR16 0.000 -8.864 15.999 -2.721 -3ZZ C1C C CR56 0.000 -8.445 16.437 -1.526 -3ZZ C2C C CR5 0.000 -8.114 15.641 -0.365 -3ZZ CMC C CH3 0.000 -8.198 14.089 -0.289 -3ZZ C3C C CR5 0.000 -7.720 16.493 0.594 -3ZZ CAC C C2 0.000 -7.300 16.173 2.048 -3ZZ CBC C C2 0.000 -6.501 15.156 2.345 -3ZZ C4C C CR56 0.000 -7.812 17.835 0.050 -3ZZ NC N N 0.000 -8.215 17.739 -1.260 -3ZZ CHD C CR16 0.000 -7.530 19.023 0.698 -3ZZ C1D C CR56 0.000 -7.807 20.302 0.252 -3ZZ C2D C CR5 0.000 -7.598 21.498 1.037 -3ZZ CMD C CH3 0.000 -7.090 21.598 2.491 -3ZZ C3D C CR5 0.000 -8.000 22.673 0.144 -3ZZ CAD C CH2 0.000 -7.981 24.155 0.544 -3ZZ CBD C CH2 0.000 -9.436 24.559 0.691 -3ZZ CGD C C 0.000 -10.052 23.985 1.935 -3ZZ O1D O O2 0.000 -9.325 23.778 2.941 -3ZZ O2D O O 0.000 -11.293 23.766 1.929 -3ZZ C4D C CR56 0.000 -8.390 22.083 -1.115 -3ZZ ND N N 0.000 -8.241 20.689 -1.007 -3ZZ IN IN IN 0.000 -8.860 19.383 -2.533 -3ZZ H1 H H 0.000 -8.618 23.849 -2.224 -3ZZ H2 H H 0.000 -10.514 24.866 -5.505 -3ZZ H3 H H 0.000 -11.165 24.899 -3.831 -3ZZ H4 H H 0.000 -8.549 25.038 -3.240 -3ZZ H5 H H 0.000 -9.556 26.480 -3.603 -3ZZ H6 H H 0.000 -6.488 26.223 -5.775 -3ZZ H7 H H 0.000 -11.570 23.532 -6.635 -3ZZ H8 H H 0.000 -10.913 22.047 -7.404 -3ZZ H9 H H 0.000 -12.447 21.973 -6.472 -3ZZ H10 H H 0.000 -11.051 19.651 -6.412 -3ZZ H11 H H 0.000 -11.229 16.771 -7.562 -3ZZ H12 H H 0.000 -12.476 16.016 -6.513 -3ZZ H13 H H 0.000 -12.447 17.799 -6.733 -3ZZ H14 H H 0.000 -10.491 14.037 -3.637 -3ZZ H15 H H 0.000 -10.878 12.621 -5.469 -3ZZ H16 H H 0.000 -10.858 14.082 -6.637 -3ZZ H17 H H 0.000 -8.625 14.973 -2.960 -3ZZ H18 H H 0.000 -7.888 13.753 0.712 -3ZZ H19 H H 0.000 -9.233 13.768 -0.479 -3ZZ H20 H H 0.000 -7.533 13.648 -1.046 -3ZZ H21 H H 0.000 -7.669 16.798 2.848 -3ZZ H22 H H 0.000 -6.230 14.964 3.373 -3ZZ H23 H H 0.000 -6.122 14.520 1.559 -3ZZ H24 H H 0.000 -7.040 18.943 1.657 -3ZZ H25 H H 0.000 -6.880 20.590 2.877 -3ZZ H26 H H 0.000 -6.169 22.200 2.517 -3ZZ H27 H H 0.000 -7.859 22.077 3.116 -3ZZ H28 H H 0.000 -7.448 24.288 1.497 -3ZZ H29 H H 0.000 -7.493 24.757 -0.237 -3ZZ H30 H H 0.000 -9.498 25.656 0.737 -3ZZ H31 H H 0.000 -9.996 24.196 -0.183 -3ZZ H32 H H 0.000 -9.857 23.445 3.654 +3ZZ IN IN IN IN 2.00 -9.169 19.389 -2.287 +3ZZ CHA CHA C C1 0 -9.164 22.788 -1.948 +3ZZ C1A C1A C CR5 0 -9.706 22.325 -3.160 +3ZZ C2A C2A C CR5 0 -10.221 23.084 -4.193 +3ZZ CAA CAA C CH2 0 -10.297 24.590 -4.225 +3ZZ CBA CBA C CH2 0 -8.990 25.292 -4.584 +3ZZ CGA CGA C C 0 -8.523 25.084 -6.022 +3ZZ O1A O1A O O 0 -9.060 25.771 -6.916 +3ZZ O2A O2A O OC -1 -7.627 24.240 -6.233 +3ZZ C3A C3A C CR5 0 -10.638 22.216 -5.167 +3ZZ CMA CMA C CH3 0 -11.259 22.610 -6.483 +3ZZ C4A C4A C CR5 0 -10.372 20.939 -4.720 +3ZZ NA NA N NRD5 1 -9.803 21.014 -3.488 +3ZZ CHB CHB C C1 0 -10.620 19.713 -5.370 +3ZZ C1B C1B C CR5 0 -10.393 18.378 -4.970 +3ZZ C2B C2B C CR5 0 -10.686 17.215 -5.685 +3ZZ CMB CMB C CH3 0 -11.299 17.141 -7.057 +3ZZ C3B C3B C CR5 0 -10.275 16.104 -4.894 +3ZZ CAB CAB C C1 0 -10.362 14.634 -5.160 +3ZZ CBB CBB C C2 0 -10.957 13.884 -6.063 +3ZZ C4B C4B C CR5 0 -9.764 16.661 -3.721 +3ZZ NB NB N NRD5 -1 -9.840 18.047 -3.779 +3ZZ CHC CHC C C1 0 -9.234 15.984 -2.586 +3ZZ C1C C1C C CR5 0 -8.629 16.453 -1.401 +3ZZ C2C C2C C CR5 0 -8.035 15.686 -0.399 +3ZZ CMC CMC C CH3 0 -7.912 14.186 -0.379 +3ZZ C3C C3C C CR5 0 -7.533 16.579 0.590 +3ZZ CAC CAC C C1 0 -6.834 16.305 1.883 +3ZZ CBC CBC C C2 0 -6.634 15.232 2.619 +3ZZ C4C C4C C CR5 0 -7.877 17.854 0.139 +3ZZ NC NC N NRD5 1 -8.529 17.765 -1.087 +3ZZ CHD CHD C C1 0 -7.621 19.105 0.767 +3ZZ C1D C1D C CR5 0 -7.895 20.428 0.370 +3ZZ C2D C2D C CR5 0 -7.636 21.588 1.064 +3ZZ CMD CMD C CH3 0 -6.984 21.707 2.418 +3ZZ C3D C3D C CR5 0 -8.068 22.631 0.290 +3ZZ CAD CAD C CH2 0 -7.994 24.100 0.628 +3ZZ CBD CBD C CH2 0 -9.284 24.710 1.173 +3ZZ CGD CGD C C 0 -9.892 23.998 2.379 +3ZZ O1D O1D O OC -1 -9.375 24.199 3.498 +3ZZ O2D O2D O O 0 -10.876 23.253 2.187 +3ZZ C4D C4D C CR5 0 -8.599 22.092 -0.866 +3ZZ ND ND N NRD5 -1 -8.489 20.742 -0.810 +3ZZ H1 H1 H H 0 -9.189 23.727 -1.840 +3ZZ H2 H2 H H 0 -10.589 24.913 -3.344 +3ZZ H3 H3 H H 0 -10.989 24.878 -4.858 +3ZZ H4 H4 H H 0 -9.097 26.258 -4.428 +3ZZ H5 H5 H H 0 -8.284 24.972 -3.977 +3ZZ H7 H7 H H 0 -11.899 23.326 -6.347 +3ZZ H8 H8 H H 0 -11.722 21.854 -6.876 +3ZZ H9 H9 H H 0 -10.565 22.911 -7.093 +3ZZ H10 H10 H H 0 -11.007 19.802 -6.228 +3ZZ H11 H11 H H 0 -10.936 16.380 -7.536 +3ZZ H12 H12 H H 0 -11.097 17.946 -7.559 +3ZZ H13 H13 H H 0 -12.262 17.044 -6.979 +3ZZ H14 H14 H H 0 -9.862 14.094 -4.568 +3ZZ H15 H15 H H 0 -10.835 12.949 -6.047 +3ZZ H16 H16 H H 0 -11.525 14.269 -6.707 +3ZZ H17 H17 H H 0 -9.341 15.045 -2.618 +3ZZ H18 H18 H H 0 -7.096 13.931 0.079 +3ZZ H19 H19 H H 0 -7.879 13.842 -1.285 +3ZZ H20 H20 H H 0 -8.675 13.803 0.084 +3ZZ H21 H21 H H 0 -6.406 17.052 2.270 +3ZZ H22 H22 H H 0 -6.111 15.294 3.401 +3ZZ H23 H23 H H 0 -7.034 14.412 2.387 +3ZZ H24 H24 H H 0 -7.186 19.033 1.603 +3ZZ H25 H25 H H 0 -7.161 20.911 2.944 +3ZZ H26 H26 H H 0 -7.340 22.474 2.894 +3ZZ H27 H27 H H 0 -6.025 21.813 2.310 +3ZZ H28 H28 H H 0 -7.734 24.599 -0.177 +3ZZ H29 H29 H H 0 -7.278 24.254 1.281 +3ZZ H30 H30 H H 0 -9.953 24.723 0.451 +3ZZ H31 H31 H H 0 -9.106 25.645 1.423 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3ZZ CHA C(C[5a]C[5a]N[5a])2(H) +3ZZ C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +3ZZ C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +3ZZ CAA C(C[5a]C[5a]2)(CCHH)(H)2 +3ZZ CBA C(CC[5a]HH)(COO)(H)2 +3ZZ CGA C(CCHH)(O)2 +3ZZ O1A O(CCO) +3ZZ O2A O(CCO) +3ZZ C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +3ZZ CMA C(C[5a]C[5a]2)(H)3 +3ZZ C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +3ZZ NA N[5a](C[5a]C[5a]C)2{2|C<4>} +3ZZ CHB C(C[5a]C[5a]N[5a])2(H) +3ZZ C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +3ZZ C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +3ZZ CMB C(C[5a]C[5a]2)(H)3 +3ZZ C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +3ZZ CAB C(C[5a]C[5a]2)(CHH)(H) +3ZZ CBB C(CC[5a]H)(H)2 +3ZZ C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +3ZZ NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +3ZZ CHC C(C[5a]C[5a]N[5a])2(H) +3ZZ C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +3ZZ C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +3ZZ CMC C(C[5a]C[5a]2)(H)3 +3ZZ C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +3ZZ CAC C(C[5a]C[5a]2)(CHH)(H) +3ZZ CBC C(CC[5a]H)(H)2 +3ZZ C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +3ZZ NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +3ZZ CHD C(C[5a]C[5a]N[5a])2(H) +3ZZ C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +3ZZ C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +3ZZ CMD C(C[5a]C[5a]2)(H)3 +3ZZ C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +3ZZ CAD C(C[5a]C[5a]2)(CCHH)(H)2 +3ZZ CBD C(CC[5a]HH)(COO)(H)2 +3ZZ CGD C(CCHH)(O)2 +3ZZ O1D O(CCO) +3ZZ O2D O(CCO) +3ZZ C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +3ZZ ND N[5a](C[5a]C[5a]C)2{2|C<4>} +3ZZ H1 H(CC[5a]2) +3ZZ H2 H(CC[5a]CH) +3ZZ H3 H(CC[5a]CH) +3ZZ H4 H(CCCH) +3ZZ H5 H(CCCH) +3ZZ H7 H(CC[5a]HH) +3ZZ H8 H(CC[5a]HH) +3ZZ H9 H(CC[5a]HH) +3ZZ H10 H(CC[5a]2) +3ZZ H11 H(CC[5a]HH) +3ZZ H12 H(CC[5a]HH) +3ZZ H13 H(CC[5a]HH) +3ZZ H14 H(CC[5a]C) +3ZZ H15 H(CCH) +3ZZ H16 H(CCH) +3ZZ H17 H(CC[5a]2) +3ZZ H18 H(CC[5a]HH) +3ZZ H19 H(CC[5a]HH) +3ZZ H20 H(CC[5a]HH) +3ZZ H21 H(CC[5a]C) +3ZZ H22 H(CCH) +3ZZ H23 H(CCH) +3ZZ H24 H(CC[5a]2) +3ZZ H25 H(CC[5a]HH) +3ZZ H26 H(CC[5a]HH) +3ZZ H27 H(CC[5a]HH) +3ZZ H28 H(CC[5a]CH) +3ZZ H29 H(CC[5a]CH) +3ZZ H30 H(CCCH) +3ZZ H31 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3ZZ CMB C2B SING 1.501 0.014 1.501 0.014 -3ZZ CMA C3A SING 1.501 0.014 1.501 0.014 -3ZZ O1A CGA DOUB 1.211 0.019 1.211 0.019 -3ZZ CBB CAB DOUB 1.278 0.020 1.278 0.020 -3ZZ C2B C1B DOUB 1.448 0.017 1.448 0.017 -3ZZ C2B C3B SING 1.446 0.018 1.446 0.018 -3ZZ CHB C1B SING 1.409 0.014 1.409 0.014 -3ZZ CHB C4A DOUB 1.409 0.014 1.409 0.014 -3ZZ C3A C4A SING 1.448 0.017 1.448 0.017 -3ZZ C3A C2A DOUB 1.362 0.020 1.362 0.020 -3ZZ CGA O2A SING 1.311 0.019 1.311 0.019 -3ZZ CGA CBA SING 1.500 0.012 1.500 0.012 -3ZZ C1B NB SING 1.380 0.016 1.380 0.016 -3ZZ C4A NA SING 1.380 0.016 1.380 0.016 -3ZZ C3B CAB SING 1.427 0.020 1.427 0.020 -3ZZ C3B C4B DOUB 1.452 0.016 1.452 0.016 -3ZZ CAA C2A SING 1.505 0.013 1.505 0.013 -3ZZ CAA CBA SING 1.523 0.011 1.523 0.011 -3ZZ C2A C1A SING 1.447 0.012 1.447 0.012 -3ZZ NB C4B SING 1.380 0.016 1.380 0.016 -3ZZ NB IN SING 2.166 0.020 2.166 0.020 -3ZZ C4B CHC SING 1.409 0.014 1.409 0.014 -3ZZ NA C1A DOUB 1.380 0.016 1.380 0.016 -3ZZ NA IN SING 2.166 0.020 2.166 0.020 -3ZZ C1A CHA SING 1.409 0.014 1.409 0.014 -3ZZ CHC C1C DOUB 1.409 0.014 1.409 0.014 -3ZZ IN ND SING 2.166 0.020 2.166 0.020 -3ZZ CHA C4D DOUB 1.409 0.014 1.409 0.014 -3ZZ C1C NC SING 1.380 0.016 1.380 0.016 -3ZZ C1C C2C SING 1.448 0.017 1.448 0.017 -3ZZ NC C4C SING 1.380 0.016 1.380 0.016 -3ZZ C4D ND SING 1.380 0.016 1.380 0.016 -3ZZ C4D C3D SING 1.447 0.012 1.447 0.012 -3ZZ ND C1D SING 1.380 0.016 1.380 0.016 -3ZZ C2C CMC SING 1.501 0.014 1.501 0.014 -3ZZ C2C C3C DOUB 1.446 0.018 1.446 0.018 -3ZZ C4C C3C SING 1.452 0.016 1.452 0.016 -3ZZ C4C CHD SING 1.409 0.014 1.409 0.014 -3ZZ C3D CAD SING 1.505 0.013 1.505 0.013 -3ZZ C3D C2D DOUB 1.362 0.020 1.362 0.020 -3ZZ C1D CHD DOUB 1.409 0.014 1.409 0.014 -3ZZ C1D C2D SING 1.448 0.017 1.448 0.017 -3ZZ CAD CBD SING 1.523 0.011 1.523 0.011 -3ZZ C3C CAC SING 1.427 0.020 1.427 0.020 -3ZZ CBD CGD SING 1.500 0.012 1.500 0.012 -3ZZ C2D CMD SING 1.501 0.014 1.501 0.014 -3ZZ O2D CGD DOUB 1.211 0.019 1.211 0.019 -3ZZ CGD O1D SING 1.311 0.019 1.311 0.019 -3ZZ CAC CBC DOUB 1.278 0.020 1.278 0.020 -3ZZ CHA H1 SING 1.082 0.013 0.948 0.020 -3ZZ CAA H2 SING 1.089 0.010 0.982 0.017 -3ZZ CAA H3 SING 1.089 0.010 0.982 0.017 -3ZZ CBA H4 SING 1.089 0.010 0.978 0.020 -3ZZ CBA H5 SING 1.089 0.010 0.978 0.020 -3ZZ O2A H6 SING 0.970 0.012 0.888 0.020 -3ZZ CMA H7 SING 1.089 0.010 0.969 0.019 -3ZZ CMA H8 SING 1.089 0.010 0.969 0.019 -3ZZ CMA H9 SING 1.089 0.010 0.969 0.019 -3ZZ CHB H10 SING 1.082 0.013 0.948 0.020 -3ZZ CMB H11 SING 1.089 0.010 0.969 0.019 -3ZZ CMB H12 SING 1.089 0.010 0.969 0.019 -3ZZ CMB H13 SING 1.089 0.010 0.969 0.019 -3ZZ CAB H14 SING 1.082 0.013 0.943 0.020 -3ZZ CBB H15 SING 1.082 0.013 0.949 0.020 -3ZZ CBB H16 SING 1.082 0.013 0.949 0.020 -3ZZ CHC H17 SING 1.082 0.013 0.948 0.020 -3ZZ CMC H18 SING 1.089 0.010 0.969 0.019 -3ZZ CMC H19 SING 1.089 0.010 0.969 0.019 -3ZZ CMC H20 SING 1.089 0.010 0.969 0.019 -3ZZ CAC H21 SING 1.082 0.013 0.943 0.020 -3ZZ CBC H22 SING 1.082 0.013 0.949 0.020 -3ZZ CBC H23 SING 1.082 0.013 0.949 0.020 -3ZZ CHD H24 SING 1.082 0.013 0.948 0.020 -3ZZ CMD H25 SING 1.089 0.010 0.969 0.019 -3ZZ CMD H26 SING 1.089 0.010 0.969 0.019 -3ZZ CMD H27 SING 1.089 0.010 0.969 0.019 -3ZZ CAD H28 SING 1.089 0.010 0.982 0.017 -3ZZ CAD H29 SING 1.089 0.010 0.982 0.017 -3ZZ CBD H30 SING 1.089 0.010 0.978 0.020 -3ZZ CBD H31 SING 1.089 0.010 0.978 0.020 -3ZZ O1D H32 SING 0.970 0.012 0.888 0.020 -3ZZ IN NC SING 2.166 0.020 2.166 0.020 +3ZZ NB IN SINGLE n 2.13 0.2 2.13 0.2 +3ZZ NA IN SINGLE n 2.13 0.2 2.13 0.2 +3ZZ IN ND SINGLE n 2.13 0.2 2.13 0.2 +3ZZ IN NC SINGLE n 2.13 0.2 2.13 0.2 +3ZZ C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +3ZZ C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +3ZZ CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +3ZZ CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +3ZZ C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +3ZZ C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 +3ZZ CHB C1B DOUBLE n 1.393 0.0200 1.393 0.0200 +3ZZ C4A CHB SINGLE n 1.393 0.0200 1.393 0.0200 +3ZZ C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +3ZZ C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +3ZZ CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +3ZZ CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +3ZZ C1B NB SINGLE y 1.350 0.0200 1.350 0.0200 +3ZZ C4A NA DOUBLE y 1.350 0.0200 1.350 0.0200 +3ZZ C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +3ZZ C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +3ZZ C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +3ZZ CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +3ZZ C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +3ZZ C4B NB SINGLE y 1.388 0.0142 1.388 0.0142 +3ZZ C4B CHC DOUBLE n 1.407 0.0200 1.407 0.0200 +3ZZ C1A NA SINGLE y 1.350 0.0200 1.350 0.0200 +3ZZ CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +3ZZ CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +3ZZ CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +3ZZ C1C NC DOUBLE y 1.350 0.0200 1.350 0.0200 +3ZZ C1C C2C SINGLE y 1.379 0.0175 1.379 0.0175 +3ZZ C4C NC SINGLE y 1.388 0.0142 1.388 0.0142 +3ZZ C4D ND SINGLE y 1.350 0.0200 1.350 0.0200 +3ZZ C3D C4D DOUBLE y 1.374 0.0147 1.374 0.0147 +3ZZ C1D ND SINGLE y 1.350 0.0200 1.350 0.0200 +3ZZ C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +3ZZ C2C C3C DOUBLE y 1.401 0.0200 1.401 0.0200 +3ZZ C3C C4C SINGLE y 1.388 0.0111 1.388 0.0111 +3ZZ C4C CHD DOUBLE n 1.407 0.0200 1.407 0.0200 +3ZZ C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +3ZZ C2D C3D SINGLE y 1.361 0.0149 1.361 0.0149 +3ZZ CHD C1D SINGLE n 1.393 0.0200 1.393 0.0200 +3ZZ C1D C2D DOUBLE y 1.361 0.0165 1.361 0.0165 +3ZZ CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +3ZZ C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +3ZZ CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +3ZZ C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +3ZZ CGD O2D DOUBLE n 1.249 0.0161 1.249 0.0161 +3ZZ CGD O1D SINGLE n 1.249 0.0161 1.249 0.0161 +3ZZ CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +3ZZ CHA H1 SINGLE n 1.085 0.0150 0.948 0.0107 +3ZZ CAA H2 SINGLE n 1.092 0.0100 0.983 0.0149 +3ZZ CAA H3 SINGLE n 1.092 0.0100 0.983 0.0149 +3ZZ CBA H4 SINGLE n 1.092 0.0100 0.985 0.0125 +3ZZ CBA H5 SINGLE n 1.092 0.0100 0.985 0.0125 +3ZZ CMA H7 SINGLE n 1.092 0.0100 0.971 0.0135 +3ZZ CMA H8 SINGLE n 1.092 0.0100 0.971 0.0135 +3ZZ CMA H9 SINGLE n 1.092 0.0100 0.971 0.0135 +3ZZ CHB H10 SINGLE n 1.085 0.0150 0.948 0.0107 +3ZZ CMB H11 SINGLE n 1.092 0.0100 0.971 0.0135 +3ZZ CMB H12 SINGLE n 1.092 0.0100 0.971 0.0135 +3ZZ CMB H13 SINGLE n 1.092 0.0100 0.971 0.0135 +3ZZ CAB H14 SINGLE n 1.085 0.0150 0.945 0.0100 +3ZZ CBB H15 SINGLE n 1.085 0.0150 0.943 0.0100 +3ZZ CBB H16 SINGLE n 1.085 0.0150 0.943 0.0100 +3ZZ CHC H17 SINGLE n 1.085 0.0150 0.948 0.0107 +3ZZ CMC H18 SINGLE n 1.092 0.0100 0.971 0.0135 +3ZZ CMC H19 SINGLE n 1.092 0.0100 0.971 0.0135 +3ZZ CMC H20 SINGLE n 1.092 0.0100 0.971 0.0135 +3ZZ CAC H21 SINGLE n 1.085 0.0150 0.945 0.0100 +3ZZ CBC H22 SINGLE n 1.085 0.0150 0.943 0.0100 +3ZZ CBC H23 SINGLE n 1.085 0.0150 0.943 0.0100 +3ZZ CHD H24 SINGLE n 1.085 0.0150 0.948 0.0107 +3ZZ CMD H25 SINGLE n 1.092 0.0100 0.971 0.0135 +3ZZ CMD H26 SINGLE n 1.092 0.0100 0.971 0.0135 +3ZZ CMD H27 SINGLE n 1.092 0.0100 0.971 0.0135 +3ZZ CAD H28 SINGLE n 1.092 0.0100 0.983 0.0149 +3ZZ CAD H29 SINGLE n 1.092 0.0100 0.983 0.0149 +3ZZ CBD H30 SINGLE n 1.092 0.0100 0.985 0.0125 +3ZZ CBD H31 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -194,152 +269,150 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3ZZ C1A CHA C4D 122.948 2.14 -3ZZ C1A CHA H1 118.526 0.34 -3ZZ C4D CHA H1 118.526 0.34 -3ZZ C2A C1A NA 108.858 0.74 -3ZZ C2A C1A CHA 130.403 0.35 -3ZZ NA C1A CHA 120.739 0.83 -3ZZ C3A C2A CAA 127.997 0.89 -3ZZ C3A C2A C1A 106.702 0.89 -3ZZ CAA C2A C1A 125.301 1.97 -3ZZ C2A CAA CBA 113.577 0.19 -3ZZ C2A CAA H2 108.929 0.59 -3ZZ C2A CAA H3 108.929 0.59 -3ZZ CBA CAA H2 109.002 1.44 -3ZZ CBA CAA H3 109.002 1.44 -3ZZ H2 CAA H3 107.813 0.92 -3ZZ CGA CBA CAA 113.874 1.88 -3ZZ CGA CBA H4 108.528 0.87 -3ZZ CGA CBA H5 108.528 0.87 -3ZZ CAA CBA H4 108.801 1.64 -3ZZ CAA CBA H5 108.801 1.64 -3ZZ H4 CBA H5 107.724 1.61 -3ZZ O1A CGA O2A 122.931 1.34 -3ZZ O1A CGA CBA 123.754 1.42 -3ZZ O2A CGA CBA 113.315 1.57 -3ZZ CGA O2A H6 110.447 3.00 -3ZZ CMA C3A C4A 127.472 2.54 -3ZZ CMA C3A C2A 125.825 2.46 -3ZZ C4A C3A C2A 106.702 0.89 -3ZZ C3A CMA H7 109.504 0.31 -3ZZ C3A CMA H8 109.504 0.31 -3ZZ C3A CMA H9 109.504 0.31 -3ZZ H7 CMA H8 109.268 1.46 -3ZZ H7 CMA H9 109.268 1.46 -3ZZ H8 CMA H9 109.268 1.46 -3ZZ CHB C4A C3A 130.403 1.44 -3ZZ CHB C4A NA 120.739 0.83 -3ZZ C3A C4A NA 108.858 0.74 -3ZZ C4A NA C1A 108.880 3.00 -3ZZ C4A NA IN 118.525 3.00 -3ZZ C1A NA IN 118.525 3.00 -3ZZ C1B CHB C4A 122.948 2.14 -3ZZ C1B CHB H10 118.526 0.34 -3ZZ C4A CHB H10 118.526 0.34 -3ZZ C2B C1B CHB 130.989 1.44 -3ZZ C2B C1B NB 108.272 0.74 -3ZZ CHB C1B NB 120.739 0.83 -3ZZ CMB C2B C1B 126.776 2.54 -3ZZ CMB C2B C3B 126.864 1.91 -3ZZ C1B C2B C3B 106.360 0.36 -3ZZ C2B CMB H11 109.504 0.31 -3ZZ C2B CMB H12 109.504 0.31 -3ZZ C2B CMB H13 109.504 0.31 -3ZZ H11 CMB H12 109.268 1.46 -3ZZ H11 CMB H13 109.268 1.46 -3ZZ H12 CMB H13 109.268 1.46 -3ZZ C2B C3B CAB 125.964 3.00 -3ZZ C2B C3B C4B 106.620 0.51 -3ZZ CAB C3B C4B 127.416 3.00 -3ZZ CBB CAB C3B 127.851 3.00 -3ZZ CBB CAB H14 115.901 1.67 -3ZZ C3B CAB H14 116.248 0.94 -3ZZ CAB CBB H15 120.057 3.00 -3ZZ CAB CBB H16 120.057 3.00 -3ZZ H15 CBB H16 119.886 2.37 -3ZZ C3B C4B NB 110.453 3.00 -3ZZ C3B C4B CHC 128.808 3.00 -3ZZ NB C4B CHC 120.739 0.83 -3ZZ C1B NB C4B 108.295 3.00 -3ZZ C1B NB IN 118.525 3.00 -3ZZ C4B NB IN 118.525 3.00 -3ZZ C4B CHC C1C 122.948 2.14 -3ZZ C4B CHC H17 118.526 0.34 -3ZZ C1C CHC H17 118.526 0.34 -3ZZ CHC C1C NC 120.739 0.83 -3ZZ CHC C1C C2C 130.989 1.44 -3ZZ NC C1C C2C 108.272 0.74 -3ZZ C1C C2C CMC 126.776 2.54 -3ZZ C1C C2C C3C 106.360 0.36 -3ZZ CMC C2C C3C 126.864 1.91 -3ZZ C2C CMC H18 109.504 0.31 -3ZZ C2C CMC H19 109.504 0.31 -3ZZ C2C CMC H20 109.504 0.31 -3ZZ H18 CMC H19 109.268 1.46 -3ZZ H18 CMC H20 109.268 1.46 -3ZZ H19 CMC H20 109.268 1.46 -3ZZ C2C C3C C4C 106.620 0.51 -3ZZ C2C C3C CAC 125.964 3.00 -3ZZ C4C C3C CAC 127.416 3.00 -3ZZ C3C CAC CBC 127.851 3.00 -3ZZ C3C CAC H21 116.248 0.94 -3ZZ CBC CAC H21 115.901 1.67 -3ZZ CAC CBC H22 120.057 3.00 -3ZZ CAC CBC H23 120.057 3.00 -3ZZ H22 CBC H23 119.886 2.37 -3ZZ NC C4C C3C 110.453 3.00 -3ZZ NC C4C CHD 120.739 0.83 -3ZZ C3C C4C CHD 128.808 3.00 -3ZZ C1C NC C4C 108.295 3.00 -3ZZ C1C NC IN 118.525 3.00 -3ZZ C4C NC IN 118.525 3.00 -3ZZ C4C CHD C1D 122.948 2.14 -3ZZ C4C CHD H24 118.526 0.34 -3ZZ C1D CHD H24 118.526 0.34 -3ZZ ND C1D CHD 120.739 0.83 -3ZZ ND C1D C2D 108.858 0.74 -3ZZ CHD C1D C2D 130.403 1.44 -3ZZ C3D C2D C1D 106.702 0.89 -3ZZ C3D C2D CMD 125.825 2.46 -3ZZ C1D C2D CMD 127.472 2.54 -3ZZ C2D CMD H25 109.504 0.31 -3ZZ C2D CMD H26 109.504 0.31 -3ZZ C2D CMD H27 109.504 0.31 -3ZZ H25 CMD H26 109.268 1.46 -3ZZ H25 CMD H27 109.268 1.46 -3ZZ H26 CMD H27 109.268 1.46 -3ZZ C4D C3D CAD 125.301 1.97 -3ZZ C4D C3D C2D 106.702 0.89 -3ZZ CAD C3D C2D 127.997 0.89 -3ZZ C3D CAD CBD 113.577 0.19 -3ZZ C3D CAD H28 108.929 0.59 -3ZZ C3D CAD H29 108.929 0.59 -3ZZ CBD CAD H28 109.002 1.44 -3ZZ CBD CAD H29 109.002 1.44 -3ZZ H28 CAD H29 107.813 0.92 -3ZZ CAD CBD CGD 113.874 1.88 -3ZZ CAD CBD H30 108.801 1.64 -3ZZ CAD CBD H31 108.801 1.64 -3ZZ CGD CBD H30 108.528 0.87 -3ZZ CGD CBD H31 108.528 0.87 -3ZZ H30 CBD H31 107.724 1.61 -3ZZ CBD CGD O2D 123.754 1.42 -3ZZ CBD CGD O1D 113.315 1.57 -3ZZ O2D CGD O1D 122.931 1.34 -3ZZ CGD O1D H32 110.447 3.00 -3ZZ CHA C4D ND 120.739 0.83 -3ZZ CHA C4D C3D 130.403 0.35 -3ZZ ND C4D C3D 108.858 0.74 -3ZZ IN ND C4D 118.525 3.00 -3ZZ IN ND C1D 118.525 3.00 -3ZZ C4D ND C1D 108.880 3.00 -3ZZ NB IN NA 109.471 3.00 -3ZZ NB IN ND 109.471 3.00 -3ZZ NB IN NC 109.471 3.00 -3ZZ NA IN ND 109.471 3.00 -3ZZ NA IN NC 109.471 3.00 -3ZZ ND IN NC 109.471 3.00 +3ZZ IN NB C1B 127.1020 5.0 +3ZZ IN NB C4B 127.1020 5.0 +3ZZ IN NA C4A 127.3755 5.0 +3ZZ IN NA C1A 127.3755 5.0 +3ZZ IN ND C4D 127.3755 5.0 +3ZZ IN ND C1D 127.3755 5.0 +3ZZ IN NC C1C 127.1020 5.0 +3ZZ IN NC C4C 127.1020 5.0 +3ZZ C1A CHA C4D 124.237 3.00 +3ZZ C1A CHA H1 117.882 3.00 +3ZZ C4D CHA H1 117.882 3.00 +3ZZ C2A C1A NA 108.743 1.50 +3ZZ C2A C1A CHA 128.506 3.00 +3ZZ NA C1A CHA 122.751 3.00 +3ZZ C3A C2A CAA 125.990 1.50 +3ZZ C3A C2A C1A 108.632 3.00 +3ZZ CAA C2A C1A 125.377 3.00 +3ZZ C2A CAA CBA 113.932 3.00 +3ZZ C2A CAA H2 109.001 1.50 +3ZZ C2A CAA H3 109.001 1.50 +3ZZ CBA CAA H2 108.631 1.50 +3ZZ CBA CAA H3 108.631 1.50 +3ZZ H2 CAA H3 107.419 2.31 +3ZZ CGA CBA CAA 114.716 3.00 +3ZZ CGA CBA H4 108.586 1.50 +3ZZ CGA CBA H5 108.586 1.50 +3ZZ CAA CBA H4 108.790 1.50 +3ZZ CAA CBA H5 108.790 1.50 +3ZZ H4 CBA H5 107.505 1.50 +3ZZ O1A CGA O2A 124.063 1.82 +3ZZ O1A CGA CBA 117.968 3.00 +3ZZ O2A CGA CBA 117.968 3.00 +3ZZ CMA C3A C4A 126.624 1.50 +3ZZ CMA C3A C2A 124.744 3.00 +3ZZ C4A C3A C2A 108.632 3.00 +3ZZ C3A CMA H7 109.572 1.50 +3ZZ C3A CMA H8 109.572 1.50 +3ZZ C3A CMA H9 109.572 1.50 +3ZZ H7 CMA H8 109.322 1.87 +3ZZ H7 CMA H9 109.322 1.87 +3ZZ H8 CMA H9 109.322 1.87 +3ZZ CHB C4A C3A 128.506 3.00 +3ZZ CHB C4A NA 122.751 3.00 +3ZZ C3A C4A NA 108.743 1.50 +3ZZ C4A NA C1A 105.249 3.00 +3ZZ C1B CHB C4A 124.237 3.00 +3ZZ C1B CHB H10 117.882 3.00 +3ZZ C4A CHB H10 117.882 3.00 +3ZZ C2B C1B CHB 128.232 3.00 +3ZZ C2B C1B NB 109.291 1.50 +3ZZ CHB C1B NB 122.477 3.00 +3ZZ CMB C2B C1B 126.778 1.50 +3ZZ CMB C2B C3B 125.036 3.00 +3ZZ C1B C2B C3B 108.186 3.00 +3ZZ C2B CMB H11 109.572 1.50 +3ZZ C2B CMB H12 109.572 1.50 +3ZZ C2B CMB H13 109.572 1.50 +3ZZ H11 CMB H12 109.322 1.87 +3ZZ H11 CMB H13 109.322 1.87 +3ZZ H12 CMB H13 109.322 1.87 +3ZZ C2B C3B CAB 125.770 3.00 +3ZZ C2B C3B C4B 107.432 3.00 +3ZZ CAB C3B C4B 126.798 3.00 +3ZZ CBB CAB C3B 127.109 3.00 +3ZZ CBB CAB H14 116.872 2.59 +3ZZ C3B CAB H14 116.019 1.61 +3ZZ CAB CBB H15 119.970 1.50 +3ZZ CAB CBB H16 119.970 1.50 +3ZZ H15 CBB H16 120.061 1.50 +3ZZ C3B C4B NB 109.294 2.29 +3ZZ C3B C4B CHC 128.949 3.00 +3ZZ NB C4B CHC 121.757 3.00 +3ZZ C1B NB C4B 105.796 3.00 +3ZZ C4B CHC C1C 124.237 3.00 +3ZZ C4B CHC H17 117.882 3.00 +3ZZ C1C CHC H17 117.882 3.00 +3ZZ CHC C1C NC 122.477 3.00 +3ZZ CHC C1C C2C 128.232 3.00 +3ZZ NC C1C C2C 109.291 1.50 +3ZZ C1C C2C CMC 126.778 1.50 +3ZZ C1C C2C C3C 108.186 3.00 +3ZZ CMC C2C C3C 125.036 3.00 +3ZZ C2C CMC H18 109.572 1.50 +3ZZ C2C CMC H19 109.572 1.50 +3ZZ C2C CMC H20 109.572 1.50 +3ZZ H18 CMC H19 109.322 1.87 +3ZZ H18 CMC H20 109.322 1.87 +3ZZ H19 CMC H20 109.322 1.87 +3ZZ C2C C3C C4C 107.432 3.00 +3ZZ C2C C3C CAC 125.770 3.00 +3ZZ C4C C3C CAC 126.798 3.00 +3ZZ C3C CAC CBC 127.109 3.00 +3ZZ C3C CAC H21 116.019 1.61 +3ZZ CBC CAC H21 116.872 2.59 +3ZZ CAC CBC H22 119.970 1.50 +3ZZ CAC CBC H23 119.970 1.50 +3ZZ H22 CBC H23 120.061 1.50 +3ZZ NC C4C C3C 109.294 2.29 +3ZZ NC C4C CHD 121.757 3.00 +3ZZ C3C C4C CHD 128.949 3.00 +3ZZ C1C NC C4C 105.796 3.00 +3ZZ C4C CHD C1D 124.237 3.00 +3ZZ C4C CHD H24 117.882 3.00 +3ZZ C1D CHD H24 117.882 3.00 +3ZZ ND C1D CHD 122.751 3.00 +3ZZ ND C1D C2D 108.743 1.50 +3ZZ CHD C1D C2D 128.506 3.00 +3ZZ C3D C2D C1D 108.632 3.00 +3ZZ C3D C2D CMD 124.744 3.00 +3ZZ C1D C2D CMD 126.624 1.50 +3ZZ C2D CMD H25 109.572 1.50 +3ZZ C2D CMD H26 109.572 1.50 +3ZZ C2D CMD H27 109.572 1.50 +3ZZ H25 CMD H26 109.322 1.87 +3ZZ H25 CMD H27 109.322 1.87 +3ZZ H26 CMD H27 109.322 1.87 +3ZZ C4D C3D CAD 125.377 3.00 +3ZZ C4D C3D C2D 108.632 3.00 +3ZZ CAD C3D C2D 125.990 1.50 +3ZZ C3D CAD CBD 113.932 3.00 +3ZZ C3D CAD H28 109.001 1.50 +3ZZ C3D CAD H29 109.001 1.50 +3ZZ CBD CAD H28 108.631 1.50 +3ZZ CBD CAD H29 108.631 1.50 +3ZZ H28 CAD H29 107.419 2.31 +3ZZ CAD CBD CGD 114.716 3.00 +3ZZ CAD CBD H30 108.790 1.50 +3ZZ CAD CBD H31 108.790 1.50 +3ZZ CGD CBD H30 108.586 1.50 +3ZZ CGD CBD H31 108.586 1.50 +3ZZ H30 CBD H31 107.505 1.50 +3ZZ CBD CGD O2D 117.968 3.00 +3ZZ CBD CGD O1D 117.968 3.00 +3ZZ O2D CGD O1D 124.063 1.82 +3ZZ CHA C4D ND 122.751 3.00 +3ZZ CHA C4D C3D 128.506 3.00 +3ZZ ND C4D C3D 108.743 1.50 +3ZZ C4D ND C1D 105.249 3.00 +3ZZ NB IN NC 90.0 5.0 +3ZZ NB IN NA 90.0 5.0 +3ZZ NB IN ND 180.0 5.0 +3ZZ NC IN NA 180.0 5.0 +3ZZ NC IN ND 90.0 5.0 +3ZZ NA IN ND 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -351,319 +424,180 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3ZZ P_sp2_sp2_1 NA C1A C2A C3A 0.000 10.00 2 -3ZZ P_sp2_sp2_2 NA C1A C2A CAA 180.000 10.00 2 -3ZZ P_sp2_sp2_3 CHA C1A C2A C3A 180.000 10.00 2 -3ZZ P_sp2_sp2_4 CHA C1A C2A CAA 0.000 10.00 2 -3ZZ P_sp2_sp2_5 C1A C2A C3A C4A 0.000 10.00 2 -3ZZ P_sp2_sp2_6 C1A C2A C3A CMA 180.000 10.00 2 -3ZZ P_sp2_sp2_7 CAA C2A C3A C4A 180.000 10.00 2 -3ZZ P_sp2_sp2_8 CAA C2A C3A CMA 0.000 10.00 2 -3ZZ P_sp2_sp2_9 C2A C3A C4A NA 0.000 10.00 2 -3ZZ P_sp2_sp2_10 C2A C3A C4A CHB 180.000 10.00 2 -3ZZ P_sp2_sp2_11 CMA C3A C4A NA 180.000 10.00 2 -3ZZ P_sp2_sp2_12 CMA C3A C4A CHB 0.000 10.00 2 -3ZZ sp2_sp2_1 CHB C4A NA IN 0.000 5.00 2 -3ZZ P_sp2_sp2_13 CHB C4A NA C1A 180.000 10.00 2 -3ZZ sp2_sp2_2 C3A C4A NA IN 180.000 5.00 2 -3ZZ P_sp2_sp2_14 C3A C4A NA C1A 0.000 10.00 2 -3ZZ sp2_sp2_3 NA C1A CHA C4D 0.000 5.00 2 -3ZZ sp2_sp2_4 NA C1A CHA H1 180.000 5.00 2 -3ZZ sp2_sp2_5 C2A C1A CHA C4D 180.000 5.00 2 -3ZZ sp2_sp2_6 C2A C1A CHA H1 0.000 5.00 2 -3ZZ P_sp2_sp2_15 C2A C1A NA C4A 0.000 10.00 2 -3ZZ sp2_sp2_7 C2A C1A NA IN 180.000 5.00 2 -3ZZ P_sp2_sp2_16 CHA C1A NA C4A 180.000 10.00 2 -3ZZ sp2_sp2_8 CHA C1A NA IN 0.000 5.00 2 -3ZZ other_tor_1 NB IN NA C4A 0.000 10.00 1 -3ZZ other_tor_2 NB IN NA C1A 180.000 10.00 1 -3ZZ other_tor_3 NB IN ND C4D 90.000 10.00 1 -3ZZ other_tor_4 NB IN ND C1D -90.000 10.00 1 -3ZZ sp2_sp2_9 CHA C4D ND IN 0.000 5.00 2 -3ZZ P_sp2_sp2_17 CHA C4D ND C1D 180.000 10.00 2 -3ZZ sp2_sp2_10 C3D C4D ND IN 180.000 5.00 2 -3ZZ P_sp2_sp2_18 C3D C4D ND C1D 0.000 10.00 2 -3ZZ P_sp2_sp2_19 NB C1B C2B C3B 0.000 10.00 2 -3ZZ P_sp2_sp2_20 NB C1B C2B CMB 180.000 10.00 2 -3ZZ P_sp2_sp2_21 CHB C1B C2B C3B 180.000 10.00 2 -3ZZ P_sp2_sp2_22 CHB C1B C2B CMB 0.000 10.00 2 -3ZZ P_sp2_sp2_23 C1B C2B C3B C4B 0.000 10.00 2 -3ZZ P_sp2_sp2_24 C1B C2B C3B CAB 180.000 10.00 2 -3ZZ P_sp2_sp2_25 CMB C2B C3B C4B 180.000 10.00 2 -3ZZ P_sp2_sp2_26 CMB C2B C3B CAB 0.000 10.00 2 -3ZZ P_sp2_sp2_27 C2B C3B C4B NB 0.000 10.00 2 -3ZZ P_sp2_sp2_28 C2B C3B C4B CHC 180.000 10.00 2 -3ZZ P_sp2_sp2_29 CAB C3B C4B NB 180.000 10.00 2 -3ZZ P_sp2_sp2_30 CAB C3B C4B CHC 0.000 10.00 2 -3ZZ P_sp2_sp2_31 C3B C4B NB C1B 0.000 10.00 2 -3ZZ sp2_sp2_11 C3B C4B NB IN 180.000 5.00 2 -3ZZ P_sp2_sp2_32 CHC C4B NB C1B 180.000 10.00 2 -3ZZ sp2_sp2_12 CHC C4B NB IN 0.000 5.00 2 -3ZZ sp2_sp2_13 NA C4A CHB C1B 0.000 5.00 2 -3ZZ sp2_sp2_14 NA C4A CHB H10 180.000 5.00 2 -3ZZ sp2_sp2_15 C3A C4A CHB C1B 180.000 5.00 2 -3ZZ sp2_sp2_16 C3A C4A CHB H10 0.000 5.00 2 -3ZZ sp2_sp2_17 NB C1B CHB C4A 0.000 5.00 2 -3ZZ sp2_sp2_18 NB C1B CHB H10 180.000 5.00 2 -3ZZ sp2_sp2_19 C2B C1B CHB C4A 180.000 5.00 2 -3ZZ sp2_sp2_20 C2B C1B CHB H10 0.000 5.00 2 -3ZZ P_sp2_sp2_33 C2B C1B NB C4B 0.000 10.00 2 -3ZZ sp2_sp2_21 C2B C1B NB IN 180.000 5.00 2 -3ZZ P_sp2_sp2_34 CHB C1B NB C4B 180.000 10.00 2 -3ZZ sp2_sp2_22 CHB C1B NB IN 0.000 5.00 2 -3ZZ other_tor_5 NA IN NB C1B 0.000 10.00 1 -3ZZ other_tor_6 NA IN NB C4B 180.000 10.00 1 -3ZZ other_tor_7 NB IN NA C4A 0.000 10.00 1 -3ZZ other_tor_8 NB IN NA C1A 180.000 10.00 1 -3ZZ sp2_sp2_23 CHC C1C NC IN 0.000 5.00 2 -3ZZ P_sp2_sp2_35 CHC C1C NC C4C 180.000 10.00 2 -3ZZ sp2_sp2_24 C2C C1C NC IN 180.000 5.00 2 -3ZZ P_sp2_sp2_36 C2C C1C NC C4C 0.000 10.00 2 -3ZZ P_sp2_sp2_37 C3C C4C NC C1C 0.000 10.00 2 -3ZZ sp2_sp2_25 C3C C4C NC IN 180.000 5.00 2 -3ZZ P_sp2_sp2_38 CHD C4C NC C1C 180.000 10.00 2 -3ZZ sp2_sp2_26 CHD C4C NC IN 0.000 5.00 2 -3ZZ P_sp2_sp2_39 C2C C3C C4C NC 0.000 10.00 2 -3ZZ P_sp2_sp2_40 C2C C3C C4C CHD 180.000 10.00 2 -3ZZ P_sp2_sp2_41 CAC C3C C4C NC 180.000 10.00 2 -3ZZ P_sp2_sp2_42 CAC C3C C4C CHD 0.000 10.00 2 -3ZZ P_sp2_sp2_43 C1C C2C C3C C4C 0.000 10.00 2 -3ZZ P_sp2_sp2_44 C1C C2C C3C CAC 180.000 10.00 2 -3ZZ P_sp2_sp2_45 CMC C2C C3C C4C 180.000 10.00 2 -3ZZ P_sp2_sp2_46 CMC C2C C3C CAC 0.000 10.00 2 -3ZZ P_sp2_sp2_47 C3B C4B NB C1B 0.000 10.00 2 -3ZZ sp2_sp2_27 C3B C4B NB IN 180.000 5.00 2 -3ZZ P_sp2_sp2_48 CHC C4B NB C1B 180.000 10.00 2 -3ZZ sp2_sp2_28 CHC C4B NB IN 0.000 5.00 2 -3ZZ other_tor_9 NA IN NB C1B 0.000 10.00 1 -3ZZ other_tor_10 NA IN NB C4B 180.000 10.00 1 -3ZZ other_tor_11 NB IN NC C1C 0.000 10.00 1 -3ZZ other_tor_12 NB IN NC C4C 180.000 10.00 1 -3ZZ sp2_sp2_29 CHC C1C NC IN 0.000 5.00 2 -3ZZ P_sp2_sp2_49 CHC C1C NC C4C 180.000 10.00 2 -3ZZ sp2_sp2_30 C2C C1C NC IN 180.000 5.00 2 -3ZZ P_sp2_sp2_50 C2C C1C NC C4C 0.000 10.00 2 -3ZZ sp2_sp2_31 NC C1C CHC C4B 0.000 5.00 2 -3ZZ sp2_sp2_32 NC C1C CHC H17 180.000 5.00 2 -3ZZ sp2_sp2_33 C2C C1C CHC C4B 180.000 5.00 2 -3ZZ sp2_sp2_34 C2C C1C CHC H17 0.000 5.00 2 -3ZZ sp2_sp2_35 CHD C1D ND IN 0.000 5.00 2 -3ZZ P_sp2_sp2_51 CHD C1D ND C4D 180.000 10.00 2 -3ZZ sp2_sp2_36 C2D C1D ND IN 180.000 5.00 2 -3ZZ P_sp2_sp2_52 C2D C1D ND C4D 0.000 10.00 2 -3ZZ sp2_sp2_37 CHA C4D ND IN 0.000 5.00 2 -3ZZ P_sp2_sp2_53 CHA C4D ND C1D 180.000 10.00 2 -3ZZ sp2_sp2_38 C3D C4D ND IN 180.000 5.00 2 -3ZZ P_sp2_sp2_54 C3D C4D ND C1D 0.000 10.00 2 -3ZZ P_sp2_sp2_55 C2D C3D C4D ND 0.000 10.00 2 -3ZZ P_sp2_sp2_56 C2D C3D C4D CHA 180.000 10.00 2 -3ZZ P_sp2_sp2_57 CAD C3D C4D ND 180.000 10.00 2 -3ZZ P_sp2_sp2_58 CAD C3D C4D CHA 0.000 10.00 2 -3ZZ P_sp2_sp2_59 C1D C2D C3D C4D 0.000 10.00 2 -3ZZ P_sp2_sp2_60 C1D C2D C3D CAD 180.000 10.00 2 -3ZZ P_sp2_sp2_61 CMD C2D C3D C4D 180.000 10.00 2 -3ZZ P_sp2_sp2_62 CMD C2D C3D CAD 0.000 10.00 2 -3ZZ P_sp2_sp2_63 C3C C4C NC C1C 0.000 10.00 2 -3ZZ sp2_sp2_39 C3C C4C NC IN 180.000 5.00 2 -3ZZ P_sp2_sp2_64 CHD C4C NC C1C 180.000 10.00 2 -3ZZ sp2_sp2_40 CHD C4C NC IN 0.000 5.00 2 -3ZZ other_tor_13 NB IN NC C1C 0.000 10.00 1 -3ZZ other_tor_14 NB IN NC C4C 180.000 10.00 1 -3ZZ other_tor_15 NB IN ND C4D 90.000 10.00 1 -3ZZ other_tor_16 NB IN ND C1D -90.000 10.00 1 -3ZZ sp2_sp2_41 CHD C1D ND IN 0.000 5.00 2 -3ZZ P_sp2_sp2_65 CHD C1D ND C4D 180.000 10.00 2 -3ZZ sp2_sp2_42 C2D C1D ND IN 180.000 5.00 2 -3ZZ P_sp2_sp2_66 C2D C1D ND C4D 0.000 10.00 2 -3ZZ sp2_sp2_43 ND C1D CHD C4C 0.000 5.00 2 -3ZZ sp2_sp2_44 ND C1D CHD H24 180.000 5.00 2 -3ZZ sp2_sp2_45 C2D C1D CHD C4C 180.000 5.00 2 -3ZZ sp2_sp2_46 C2D C1D CHD H24 0.000 5.00 2 -3ZZ sp2_sp3_1 C1B C2B CMB H11 150.000 10.00 6 -3ZZ sp2_sp3_2 C1B C2B CMB H12 -90.000 10.00 6 -3ZZ sp2_sp3_3 C1B C2B CMB H13 30.000 10.00 6 -3ZZ sp2_sp3_4 C3B C2B CMB H11 -30.000 10.00 6 -3ZZ sp2_sp3_5 C3B C2B CMB H12 90.000 10.00 6 -3ZZ sp2_sp3_6 C3B C2B CMB H13 -150.000 10.00 6 -3ZZ sp2_sp3_7 C4A C3A CMA H7 150.000 10.00 6 -3ZZ sp2_sp3_8 C4A C3A CMA H8 -90.000 10.00 6 -3ZZ sp2_sp3_9 C4A C3A CMA H9 30.000 10.00 6 -3ZZ sp2_sp3_10 C2A C3A CMA H7 -30.000 10.00 6 -3ZZ sp2_sp3_11 C2A C3A CMA H8 90.000 10.00 6 -3ZZ sp2_sp3_12 C2A C3A CMA H9 -150.000 10.00 6 -3ZZ sp2_sp2_47 C3B CAB CBB H15 180.000 5.00 2 -3ZZ sp2_sp2_48 C3B CAB CBB H16 0.000 5.00 2 -3ZZ sp2_sp2_49 H14 CAB CBB H15 0.000 5.00 2 -3ZZ sp2_sp2_50 H14 CAB CBB H16 180.000 5.00 2 -3ZZ sp2_sp2_51 O1A CGA O2A H6 180.000 5.00 2 -3ZZ sp2_sp2_52 CBA CGA O2A H6 0.000 5.00 2 -3ZZ sp2_sp3_13 O1A CGA CBA H4 0.000 10.00 6 -3ZZ sp2_sp3_14 O1A CGA CBA CAA 120.000 10.00 6 -3ZZ sp2_sp3_15 O1A CGA CBA H5 -120.000 10.00 6 -3ZZ sp2_sp3_16 O2A CGA CBA H4 180.000 10.00 6 -3ZZ sp2_sp3_17 O2A CGA CBA CAA -60.000 10.00 6 -3ZZ sp2_sp3_18 O2A CGA CBA H5 60.000 10.00 6 -3ZZ sp2_sp2_53 C2B C3B CAB CBB 180.000 5.00 2 -3ZZ sp2_sp2_54 C2B C3B CAB H14 0.000 5.00 2 -3ZZ sp2_sp2_55 C4B C3B CAB CBB 0.000 5.00 2 -3ZZ sp2_sp2_56 C4B C3B CAB H14 180.000 5.00 2 -3ZZ sp2_sp3_19 C3A C2A CAA H2 150.000 10.00 6 -3ZZ sp2_sp3_20 C3A C2A CAA CBA -90.000 10.00 6 -3ZZ sp2_sp3_21 C3A C2A CAA H3 30.000 10.00 6 -3ZZ sp2_sp3_22 C1A C2A CAA H2 -30.000 10.00 6 -3ZZ sp2_sp3_23 C1A C2A CAA CBA 90.000 10.00 6 -3ZZ sp2_sp3_24 C1A C2A CAA H3 -150.000 10.00 6 -3ZZ sp3_sp3_1 C2A CAA CBA CGA 180.000 10.00 3 -3ZZ sp3_sp3_2 C2A CAA CBA H4 -60.000 10.00 3 -3ZZ sp3_sp3_3 C2A CAA CBA H5 60.000 10.00 3 -3ZZ sp3_sp3_4 H2 CAA CBA CGA 60.000 10.00 3 -3ZZ sp3_sp3_5 H2 CAA CBA H4 180.000 10.00 3 -3ZZ sp3_sp3_6 H2 CAA CBA H5 -60.000 10.00 3 -3ZZ sp3_sp3_7 H3 CAA CBA CGA -60.000 10.00 3 -3ZZ sp3_sp3_8 H3 CAA CBA H4 60.000 10.00 3 -3ZZ sp3_sp3_9 H3 CAA CBA H5 180.000 10.00 3 -3ZZ sp2_sp2_57 NB C4B CHC C1C 0.000 5.00 2 -3ZZ sp2_sp2_58 NB C4B CHC H17 180.000 5.00 2 -3ZZ sp2_sp2_59 C3B C4B CHC C1C 180.000 5.00 2 -3ZZ sp2_sp2_60 C3B C4B CHC H17 0.000 5.00 2 -3ZZ sp2_sp2_61 ND C4D CHA C1A 0.000 5.00 2 -3ZZ sp2_sp2_62 ND C4D CHA H1 180.000 5.00 2 -3ZZ sp2_sp2_63 C3D C4D CHA C1A 180.000 5.00 2 -3ZZ sp2_sp2_64 C3D C4D CHA H1 0.000 5.00 2 -3ZZ P_sp2_sp2_67 NC C1C C2C C3C 0.000 10.00 2 -3ZZ P_sp2_sp2_68 NC C1C C2C CMC 180.000 10.00 2 -3ZZ P_sp2_sp2_69 CHC C1C C2C C3C 180.000 10.00 2 -3ZZ P_sp2_sp2_70 CHC C1C C2C CMC 0.000 10.00 2 -3ZZ sp2_sp3_25 C1C C2C CMC H18 150.000 10.00 6 -3ZZ sp2_sp3_26 C1C C2C CMC H19 -90.000 10.00 6 -3ZZ sp2_sp3_27 C1C C2C CMC H20 30.000 10.00 6 -3ZZ sp2_sp3_28 C3C C2C CMC H18 -30.000 10.00 6 -3ZZ sp2_sp3_29 C3C C2C CMC H19 90.000 10.00 6 -3ZZ sp2_sp3_30 C3C C2C CMC H20 -150.000 10.00 6 -3ZZ sp2_sp2_65 NC C4C CHD C1D 0.000 5.00 2 -3ZZ sp2_sp2_66 NC C4C CHD H24 180.000 5.00 2 -3ZZ sp2_sp2_67 C3C C4C CHD C1D 180.000 5.00 2 -3ZZ sp2_sp2_68 C3C C4C CHD H24 0.000 5.00 2 -3ZZ sp2_sp3_31 C4D C3D CAD H28 150.000 10.00 6 -3ZZ sp2_sp3_32 C4D C3D CAD CBD -90.000 10.00 6 -3ZZ sp2_sp3_33 C4D C3D CAD H29 30.000 10.00 6 -3ZZ sp2_sp3_34 C2D C3D CAD H28 -30.000 10.00 6 -3ZZ sp2_sp3_35 C2D C3D CAD CBD 90.000 10.00 6 -3ZZ sp2_sp3_36 C2D C3D CAD H29 -150.000 10.00 6 -3ZZ P_sp2_sp2_71 ND C1D C2D C3D 0.000 10.00 2 -3ZZ P_sp2_sp2_72 ND C1D C2D CMD 180.000 10.00 2 -3ZZ P_sp2_sp2_73 CHD C1D C2D C3D 180.000 10.00 2 -3ZZ P_sp2_sp2_74 CHD C1D C2D CMD 0.000 10.00 2 -3ZZ sp3_sp3_10 C3D CAD CBD CGD 180.000 10.00 3 -3ZZ sp3_sp3_11 C3D CAD CBD H30 -60.000 10.00 3 -3ZZ sp3_sp3_12 C3D CAD CBD H31 60.000 10.00 3 -3ZZ sp3_sp3_13 H28 CAD CBD CGD 60.000 10.00 3 -3ZZ sp3_sp3_14 H28 CAD CBD H30 180.000 10.00 3 -3ZZ sp3_sp3_15 H28 CAD CBD H31 -60.000 10.00 3 -3ZZ sp3_sp3_16 H29 CAD CBD CGD -60.000 10.00 3 -3ZZ sp3_sp3_17 H29 CAD CBD H30 60.000 10.00 3 -3ZZ sp3_sp3_18 H29 CAD CBD H31 180.000 10.00 3 -3ZZ sp2_sp2_69 C2C C3C CAC CBC 180.000 5.00 2 -3ZZ sp2_sp2_70 C2C C3C CAC H21 0.000 5.00 2 -3ZZ sp2_sp2_71 C4C C3C CAC CBC 0.000 5.00 2 -3ZZ sp2_sp2_72 C4C C3C CAC H21 180.000 5.00 2 -3ZZ sp2_sp3_37 O2D CGD CBD H30 0.000 10.00 6 -3ZZ sp2_sp3_38 O2D CGD CBD CAD 120.000 10.00 6 -3ZZ sp2_sp3_39 O2D CGD CBD H31 -120.000 10.00 6 -3ZZ sp2_sp3_40 O1D CGD CBD H30 180.000 10.00 6 -3ZZ sp2_sp3_41 O1D CGD CBD CAD -60.000 10.00 6 -3ZZ sp2_sp3_42 O1D CGD CBD H31 60.000 10.00 6 -3ZZ sp2_sp3_43 C3D C2D CMD H25 150.000 10.00 6 -3ZZ sp2_sp3_44 C3D C2D CMD H26 -90.000 10.00 6 -3ZZ sp2_sp3_45 C3D C2D CMD H27 30.000 10.00 6 -3ZZ sp2_sp3_46 C1D C2D CMD H25 -30.000 10.00 6 -3ZZ sp2_sp3_47 C1D C2D CMD H26 90.000 10.00 6 -3ZZ sp2_sp3_48 C1D C2D CMD H27 -150.000 10.00 6 -3ZZ sp2_sp2_73 CBD CGD O1D H32 180.000 5.00 2 -3ZZ sp2_sp2_74 O2D CGD O1D H32 0.000 5.00 2 -3ZZ sp2_sp2_75 C3C CAC CBC H22 180.000 5.00 2 -3ZZ sp2_sp2_76 C3C CAC CBC H23 0.000 5.00 2 -3ZZ sp2_sp2_77 H21 CAC CBC H22 0.000 5.00 2 -3ZZ sp2_sp2_78 H21 CAC CBC H23 180.000 5.00 2 +3ZZ sp2_sp2_1 C2A C1A CHA C4D 180.000 5.0 2 +3ZZ sp2_sp2_2 ND C4D CHA C1A 0.000 5.0 2 +3ZZ const_0 CHB C4A NA C1A 180.000 0.0 1 +3ZZ sp2_sp2_3 C3A C4A CHB C1B 180.000 5.0 2 +3ZZ sp2_sp2_4 C2B C1B CHB C4A 180.000 5.0 2 +3ZZ const_1 CHB C1B C2B CMB 0.000 0.0 1 +3ZZ const_2 CHB C1B NB C4B 180.000 0.0 1 +3ZZ sp2_sp3_1 C1B C2B CMB H11 150.000 20.0 6 +3ZZ const_3 CMB C2B C3B CAB 0.000 0.0 1 +3ZZ sp2_sp2_5 C2B C3B CAB CBB 180.000 5.0 2 +3ZZ const_4 CAB C3B C4B CHC 0.000 0.0 1 +3ZZ sp2_sp2_6 C3B CAB CBB H15 180.000 5.0 2 +3ZZ const_5 CHC C4B NB C1B 180.000 0.0 1 +3ZZ sp2_sp2_7 C3B C4B CHC C1C 180.000 5.0 2 +3ZZ const_6 CHA C1A NA C4A 180.000 0.0 1 +3ZZ const_7 CHA C1A C2A CAA 0.000 0.0 1 +3ZZ sp2_sp2_8 NC C1C CHC C4B 0.000 5.0 2 +3ZZ const_8 CHC C1C C2C CMC 0.000 0.0 1 +3ZZ const_9 CHC C1C NC C4C 180.000 0.0 1 +3ZZ sp2_sp3_2 C1C C2C CMC H18 150.000 20.0 6 +3ZZ const_10 CMC C2C C3C CAC 0.000 0.0 1 +3ZZ sp2_sp2_9 C2C C3C CAC CBC 180.000 5.0 2 +3ZZ const_11 CAC C3C C4C CHD 0.000 0.0 1 +3ZZ sp2_sp2_10 C3C CAC CBC H22 180.000 5.0 2 +3ZZ const_12 CHD C4C NC C1C 180.000 0.0 1 +3ZZ sp2_sp2_11 NC C4C CHD C1D 0.000 5.0 2 +3ZZ sp2_sp3_3 C3A C2A CAA CBA -90.000 20.0 6 +3ZZ const_13 CAA C2A C3A CMA 0.000 0.0 1 +3ZZ sp2_sp2_12 ND C1D CHD C4C 0.000 5.0 2 +3ZZ const_14 CHD C1D C2D CMD 0.000 0.0 1 +3ZZ const_15 CHD C1D ND C4D 180.000 0.0 1 +3ZZ sp2_sp3_4 C3D C2D CMD H25 150.000 20.0 6 +3ZZ const_16 CMD C2D C3D CAD 0.000 0.0 1 +3ZZ sp2_sp3_5 C4D C3D CAD CBD -90.000 20.0 6 +3ZZ const_17 CAD C3D C4D CHA 0.000 0.0 1 +3ZZ sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 +3ZZ sp2_sp3_6 O2D CGD CBD CAD 120.000 20.0 6 +3ZZ sp3_sp3_2 C2A CAA CBA CGA 180.000 10.0 3 +3ZZ const_18 CHA C4D ND C1D 180.000 0.0 1 +3ZZ sp2_sp3_7 O1A CGA CBA CAA 120.000 20.0 6 +3ZZ const_19 CMA C3A C4A CHB 0.000 0.0 1 +3ZZ sp2_sp3_8 C4A C3A CMA H7 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -3ZZ plan-1 C1A 0.020 -3ZZ plan-1 C4D 0.020 -3ZZ plan-1 CHA 0.020 -3ZZ plan-1 H1 0.020 -3ZZ plan-2 CBA 0.020 -3ZZ plan-2 CGA 0.020 -3ZZ plan-2 O1A 0.020 -3ZZ plan-2 O2A 0.020 -3ZZ plan-3 C1A 0.020 -3ZZ plan-3 C2A 0.020 -3ZZ plan-3 C3A 0.020 -3ZZ plan-3 C4A 0.020 -3ZZ plan-3 CAA 0.020 -3ZZ plan-3 CHA 0.020 -3ZZ plan-3 CHB 0.020 -3ZZ plan-3 CMA 0.020 -3ZZ plan-3 NA 0.020 -3ZZ plan-4 C1B 0.020 -3ZZ plan-4 C4A 0.020 -3ZZ plan-4 CHB 0.020 -3ZZ plan-4 H10 0.020 -3ZZ plan-5 C3B 0.020 -3ZZ plan-5 CAB 0.020 -3ZZ plan-5 CBB 0.020 -3ZZ plan-5 H14 0.020 -3ZZ plan-6 CAB 0.020 -3ZZ plan-6 CBB 0.020 -3ZZ plan-6 H15 0.020 -3ZZ plan-6 H16 0.020 -3ZZ plan-7 C1B 0.020 -3ZZ plan-7 C2B 0.020 -3ZZ plan-7 C3B 0.020 -3ZZ plan-7 C4B 0.020 -3ZZ plan-7 CAB 0.020 -3ZZ plan-7 CHB 0.020 -3ZZ plan-7 CHC 0.020 -3ZZ plan-7 CMB 0.020 -3ZZ plan-7 NB 0.020 -3ZZ plan-8 C1C 0.020 -3ZZ plan-8 C4B 0.020 -3ZZ plan-8 CHC 0.020 -3ZZ plan-8 H17 0.020 -3ZZ plan-9 C3C 0.020 -3ZZ plan-9 CAC 0.020 -3ZZ plan-9 CBC 0.020 -3ZZ plan-9 H21 0.020 -3ZZ plan-10 CAC 0.020 -3ZZ plan-10 CBC 0.020 -3ZZ plan-10 H22 0.020 -3ZZ plan-10 H23 0.020 -3ZZ plan-11 C1C 0.020 -3ZZ plan-11 C2C 0.020 +3ZZ plan-15 IN 0.060 +3ZZ plan-15 NB 0.060 +3ZZ plan-15 C1B 0.060 +3ZZ plan-15 C4B 0.060 +3ZZ plan-16 IN 0.060 +3ZZ plan-16 NA 0.060 +3ZZ plan-16 C4A 0.060 +3ZZ plan-16 C1A 0.060 +3ZZ plan-17 IN 0.060 +3ZZ plan-17 ND 0.060 +3ZZ plan-17 C4D 0.060 +3ZZ plan-17 C1D 0.060 +3ZZ plan-18 IN 0.060 +3ZZ plan-18 NC 0.060 +3ZZ plan-18 C1C 0.060 +3ZZ plan-18 C4C 0.060 +3ZZ plan-1 C1A 0.020 +3ZZ plan-1 C2A 0.020 +3ZZ plan-1 C3A 0.020 +3ZZ plan-1 C4A 0.020 +3ZZ plan-1 CAA 0.020 +3ZZ plan-1 CHA 0.020 +3ZZ plan-1 CHB 0.020 +3ZZ plan-1 CMA 0.020 +3ZZ plan-1 NA 0.020 +3ZZ plan-2 C1B 0.020 +3ZZ plan-2 C2B 0.020 +3ZZ plan-2 C3B 0.020 +3ZZ plan-2 C4B 0.020 +3ZZ plan-2 CAB 0.020 +3ZZ plan-2 CHB 0.020 +3ZZ plan-2 CHC 0.020 +3ZZ plan-2 CMB 0.020 +3ZZ plan-2 NB 0.020 +3ZZ plan-3 C1C 0.020 +3ZZ plan-3 C2C 0.020 +3ZZ plan-3 C3C 0.020 +3ZZ plan-3 C4C 0.020 +3ZZ plan-3 CAC 0.020 +3ZZ plan-3 CHC 0.020 +3ZZ plan-3 CHD 0.020 +3ZZ plan-3 CMC 0.020 +3ZZ plan-3 NC 0.020 +3ZZ plan-4 C1D 0.020 +3ZZ plan-4 C2D 0.020 +3ZZ plan-4 C3D 0.020 +3ZZ plan-4 C4D 0.020 +3ZZ plan-4 CAD 0.020 +3ZZ plan-4 CHA 0.020 +3ZZ plan-4 CHD 0.020 +3ZZ plan-4 CMD 0.020 +3ZZ plan-4 ND 0.020 +3ZZ plan-5 C1A 0.020 +3ZZ plan-5 C4D 0.020 +3ZZ plan-5 CHA 0.020 +3ZZ plan-5 H1 0.020 +3ZZ plan-6 CBA 0.020 +3ZZ plan-6 CGA 0.020 +3ZZ plan-6 O1A 0.020 +3ZZ plan-6 O2A 0.020 +3ZZ plan-7 C1B 0.020 +3ZZ plan-7 C4A 0.020 +3ZZ plan-7 CHB 0.020 +3ZZ plan-7 H10 0.020 +3ZZ plan-8 C3B 0.020 +3ZZ plan-8 CAB 0.020 +3ZZ plan-8 CBB 0.020 +3ZZ plan-8 H14 0.020 +3ZZ plan-9 CAB 0.020 +3ZZ plan-9 CBB 0.020 +3ZZ plan-9 H15 0.020 +3ZZ plan-9 H16 0.020 +3ZZ plan-10 C1C 0.020 +3ZZ plan-10 C4B 0.020 +3ZZ plan-10 CHC 0.020 +3ZZ plan-10 H17 0.020 3ZZ plan-11 C3C 0.020 -3ZZ plan-11 C4C 0.020 3ZZ plan-11 CAC 0.020 -3ZZ plan-11 CHC 0.020 -3ZZ plan-11 CHD 0.020 -3ZZ plan-11 CMC 0.020 -3ZZ plan-11 NC 0.020 -3ZZ plan-12 C1D 0.020 -3ZZ plan-12 C4C 0.020 -3ZZ plan-12 CHD 0.020 -3ZZ plan-12 H24 0.020 -3ZZ plan-13 CBD 0.020 -3ZZ plan-13 CGD 0.020 -3ZZ plan-13 O1D 0.020 -3ZZ plan-13 O2D 0.020 -3ZZ plan-14 C1D 0.020 -3ZZ plan-14 C2D 0.020 -3ZZ plan-14 C3D 0.020 -3ZZ plan-14 C4D 0.020 -3ZZ plan-14 CAD 0.020 -3ZZ plan-14 CHA 0.020 -3ZZ plan-14 CHD 0.020 -3ZZ plan-14 CMD 0.020 -3ZZ plan-14 ND 0.020 +3ZZ plan-11 CBC 0.020 +3ZZ plan-11 H21 0.020 +3ZZ plan-12 CAC 0.020 +3ZZ plan-12 CBC 0.020 +3ZZ plan-12 H22 0.020 +3ZZ plan-12 H23 0.020 +3ZZ plan-13 C1D 0.020 +3ZZ plan-13 C4C 0.020 +3ZZ plan-13 CHD 0.020 +3ZZ plan-13 H24 0.020 +3ZZ plan-14 CBD 0.020 +3ZZ plan-14 CGD 0.020 +3ZZ plan-14 O1D 0.020 +3ZZ plan-14 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3ZZ ring-1 C1A YES +3ZZ ring-1 C2A YES +3ZZ ring-1 C3A YES +3ZZ ring-1 C4A YES +3ZZ ring-1 NA YES +3ZZ ring-2 C1B YES +3ZZ ring-2 C2B YES +3ZZ ring-2 C3B YES +3ZZ ring-2 C4B YES +3ZZ ring-2 NB YES +3ZZ ring-3 C1C YES +3ZZ ring-3 C2C YES +3ZZ ring-3 C3C YES +3ZZ ring-3 C4C YES +3ZZ ring-3 NC YES +3ZZ ring-4 C1D YES +3ZZ ring-4 C2D YES +3ZZ ring-4 C3D YES +3ZZ ring-4 C4D YES +3ZZ ring-4 ND YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3ZZ acedrg 311 'dictionary generator' +3ZZ 'acedrg_database' 12 'data source' +3ZZ rdkit 2019.09.1 'Chemoinformatics tool' +3ZZ servalcat 0.4.93 'optimization tool' +3ZZ metalCoord 0.1.63 'metal coordination analysis' diff --git a/4/402.cif b/4/402.cif new file mode 100644 index 000000000..3f70b7ad4 --- /dev/null +++ b/4/402.cif @@ -0,0 +1,194 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +402 402 . NON-POLYMER 20 15 . + +data_comp_402 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +402 FE1 FE1 FE FE 7.00 -28.448 6.282 40.828 +402 FE2 FE2 FE FE 7.00 -29.391 4.049 42.205 +402 S1 S1 S S1 -1 -27.415 4.344 41.214 +402 S2 S2 S S1 -1 -30.190 4.978 40.341 +402 O3 O3 O O 0 -30.058 8.782 40.495 +402 N4 N4 N NSP 0 -26.096 7.895 41.821 +402 O5 O5 O O 0 -29.486 6.510 43.307 +402 N6 N6 N NSP 0 -32.126 3.951 43.487 +402 O7 O7 O O 0 -28.131 3.113 44.750 +402 C3 C3 C C -2 -29.402 7.763 40.631 +402 C4 C4 C C -1 -27.069 7.227 41.410 +402 C5 C5 C C -2 -29.030 5.781 42.439 +402 C6 C6 C C -1 -30.995 3.991 42.957 +402 C7 C7 C C -2 -28.645 3.495 43.711 +402 C2 C2 C CH2 0 -29.763 3.928 38.933 +402 N1 N1 N N31 0 -28.736 2.950 39.326 +402 C1 C1 C CH2 0 -27.376 3.383 39.684 +402 H7 H7 H H 0 -29.428 4.485 38.211 +402 H8 H8 H H 0 -30.560 3.460 38.635 +402 H9 H9 H H 0 -28.697 2.263 38.702 +402 H11 H11 H H 0 -26.811 2.604 39.813 +402 H12 H12 H H 0 -27.008 3.932 38.972 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +402 S1 S(CHHN) +402 S2 S(CHHN) +402 O3 O(C) +402 N4 N(C) +402 O5 O(C) +402 N6 N(C) +402 O7 O(C) +402 C3 C(O) +402 C4 C(N) +402 C5 C(O) +402 C6 C(N) +402 C7 C(O) +402 C2 C(NCH)(H)2(S) +402 N1 N(CHHS)2(H) +402 C1 C(NCH)(H)2(S) +402 H7 H(CHNS) +402 H8 H(CHNS) +402 H9 H(NCC) +402 H11 H(CHNS) +402 H12 H(CHNS) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +402 FE1 S1 SINGLE n 2.23 0.02 2.23 0.02 +402 FE1 S2 SINGLE n 2.23 0.02 2.23 0.02 +402 FE1 C3 SINGLE n 1.77 0.03 1.77 0.03 +402 FE1 C4 SINGLE n 1.77 0.03 1.77 0.03 +402 FE1 C5 SINGLE n 1.77 0.03 1.77 0.03 +402 FE2 S1 SINGLE n 2.23 0.02 2.23 0.02 +402 FE2 S2 SINGLE n 2.23 0.02 2.23 0.02 +402 FE2 C5 SINGLE n 1.77 0.03 1.77 0.03 +402 FE2 C6 SINGLE n 1.77 0.03 1.77 0.03 +402 FE2 C7 SINGLE n 1.77 0.03 1.77 0.03 +402 S1 C1 SINGLE n 1.804 0.0166 1.804 0.0166 +402 S2 C2 SINGLE n 1.804 0.0166 1.804 0.0166 +402 O3 C3 DOUBLE n 1.220 0.0200 1.220 0.0200 +402 N4 C4 TRIPLE n 1.250 0.0200 1.250 0.0200 +402 O5 C5 DOUBLE n 1.220 0.0200 1.220 0.0200 +402 N6 C6 TRIPLE n 1.250 0.0200 1.250 0.0200 +402 O7 C7 DOUBLE n 1.220 0.0200 1.220 0.0200 +402 C2 N1 SINGLE n 1.464 0.0154 1.464 0.0154 +402 N1 C1 SINGLE n 1.464 0.0154 1.464 0.0154 +402 C2 H7 SINGLE n 1.092 0.0100 0.971 0.0160 +402 C2 H8 SINGLE n 1.092 0.0100 0.971 0.0160 +402 N1 H9 SINGLE n 1.018 0.0520 0.927 0.0200 +402 C1 H11 SINGLE n 1.092 0.0100 0.971 0.0160 +402 C1 H12 SINGLE n 1.092 0.0100 0.971 0.0160 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +402 FE1 S1 FE2 109.47 5.0 +402 FE1 S1 C1 109.47 5.0 +402 FE1 S2 FE2 109.47 5.0 +402 FE1 S2 C2 109.47 5.0 +402 FE1 C3 O3 180.00 5.0 +402 FE1 C4 N4 180.00 5.0 +402 FE1 C5 FE2 120.00 5.0 +402 FE1 C5 O5 120.00 5.0 +402 FE2 S1 C1 109.47 5.0 +402 FE2 S2 C2 109.47 5.0 +402 FE2 C5 O5 120.00 5.0 +402 FE2 C6 N6 180.00 5.0 +402 FE2 C7 O7 180.00 5.0 +402 S2 C2 N1 109.827 1.58 +402 S2 C2 H7 109.084 1.50 +402 S2 C2 H8 109.084 1.50 +402 N1 C2 H7 109.540 1.50 +402 N1 C2 H8 109.540 1.50 +402 H7 C2 H8 109.363 2.15 +402 C2 N1 C1 116.965 3.00 +402 C2 N1 H9 110.745 3.00 +402 C1 N1 H9 110.745 3.00 +402 S1 C1 N1 109.827 1.58 +402 S1 C1 H11 109.084 1.50 +402 S1 C1 H12 109.084 1.50 +402 N1 C1 H11 109.540 1.50 +402 N1 C1 H12 109.540 1.50 +402 H11 C1 H12 109.363 2.15 +402 S1 FE1 S2 90.0 5.0 +402 S1 FE1 C3 180.0 5.0 +402 S1 FE1 C4 90.0 5.0 +402 S1 FE1 C5 90.0 5.0 +402 S2 FE1 C3 90.0 5.0 +402 S2 FE1 C4 180.0 5.0 +402 S2 FE1 C5 90.0 5.0 +402 C3 FE1 C4 90.0 5.0 +402 C3 FE1 C5 90.0 5.0 +402 C4 FE1 C5 90.0 5.0 +402 S1 FE2 S2 90.0 5.0 +402 S1 FE2 C5 90.0 5.0 +402 S1 FE2 C6 180.0 5.0 +402 S1 FE2 C7 90.0 5.0 +402 S2 FE2 C5 90.0 5.0 +402 S2 FE2 C6 90.0 5.0 +402 S2 FE2 C7 180.0 5.0 +402 C5 FE2 C6 90.0 5.0 +402 C5 FE2 C7 90.0 5.0 +402 C6 FE2 C7 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +402 sp3_sp3_1 S2 C2 N1 C1 -60.000 10.0 3 +402 sp3_sp3_2 S1 C1 N1 C2 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +402 chir_1 N1 C2 C1 H9 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +402 acedrg 311 'dictionary generator' +402 'acedrg_database' 12 'data source' +402 rdkit 2019.09.1 'Chemoinformatics tool' +402 servalcat 0.4.93 'optimization tool' +402 metalCoord 0.1.63 'metal coordination analysis' diff --git a/4/498.cif b/4/498.cif new file mode 100644 index 000000000..0ddb56d08 --- /dev/null +++ b/4/498.cif @@ -0,0 +1,425 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +498 498 p-(5-ruthenocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide NON-POLYMER 41 25 . + +data_comp_498 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +498 RU1 RU1 RU RU 2.00 19.945 9.029 13.427 +498 C1 C1 C CR16 0 14.749 6.230 15.079 +498 C2 C2 C CR16 0 14.550 5.179 15.957 +498 C3 C3 C CR6 0 15.338 4.041 15.866 +498 C4 C4 C CR16 0 16.344 3.968 14.914 +498 C5 C5 C CR16 0 16.544 5.021 14.041 +498 C6 C6 C CR6 0 15.787 6.176 14.163 +498 S7 S7 S S3 0 15.066 2.696 16.983 +498 O8 O8 O O 0 13.659 2.584 17.185 +498 O9 O9 O O 0 15.908 2.913 18.113 +498 N10 N10 N N32 0 15.546 1.330 16.296 +498 N11 N11 N NR5 0 15.970 7.256 13.226 +498 C12 C12 C CR5 0 17.078 7.735 12.571 +498 C13 C13 C CR15 0 16.608 8.706 11.723 +498 C14 C14 C CR15 -1 19.056 11.006 13.605 +498 N14 N14 N NRD5 0 15.263 8.711 11.772 +498 C15 C15 C CR15 0 19.618 10.641 14.850 +498 N15 N15 N NRD5 0 14.873 7.813 12.647 +498 C16 C16 C CR15 0 21.008 10.465 14.667 +498 C17 C17 C CR15 0 21.306 10.722 13.309 +498 C18 C18 C CR15 0 20.100 11.056 12.653 +498 C19 C19 C CR5 -1 18.506 7.507 12.836 +498 C20 C20 C CR15 0 19.114 7.107 14.067 +498 C21 C21 C CR15 0 20.497 6.971 13.856 +498 C22 C22 C CR15 0 20.767 7.253 12.497 +498 C23 C23 C CR15 0 19.551 7.573 11.863 +498 H1 H1 H H 0 14.223 7.004 15.151 +498 H2 H2 H H 0 13.873 5.229 16.602 +498 H4 H4 H H 0 16.880 3.203 14.853 +498 H5 H5 H H 0 17.228 4.972 13.402 +498 HN10 HN10 H H 0 15.437 0.643 16.802 +498 HN1A HN1A H H 0 15.275 1.243 15.485 +498 H13 H13 H H 0 17.137 9.258 11.172 +498 H14 H14 H H 0 18.147 11.185 13.439 +498 H15 H15 H H 0 19.148 10.534 15.659 +498 H16 H16 H H 0 21.627 10.221 15.333 +498 H17 H17 H H 0 22.158 10.677 12.912 +498 H18 H18 H H 0 20.008 11.273 11.742 +498 H20 H20 H H 0 18.652 6.984 14.880 +498 H21 H21 H H 0 21.133 6.731 14.507 +498 H22 H22 H H 0 21.615 7.237 12.089 +498 H23 H23 H H 0 19.429 7.805 10.957 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +498 C1 C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|S<4>,2|C<3>} +498 C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +498 C3 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +498 C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +498 C5 C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|S<4>,2|C<3>} +498 C6 C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|N<2>,2|H<1>,3|C<3>} +498 S7 S(C[6a]C[6a]2)(NHH)(O)2 +498 O8 O(SC[6a]NO) +498 O9 O(SC[6a]NO) +498 N10 N(SC[6a]OO)(H)2 +498 N11 N[5a](C[5a]C[5a]2)(C[6a]C[6a]2)(N[5a]N[5a]){3|H<1>,4|C<3>} +498 C12 C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)(C[5a]N[5a]H){2|H<1>,4|C<3>} +498 C13 C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(H){3|C<3>} +498 C14 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +498 N14 N[5a](C[5a]C[5a]H)(N[5a]N[5a]){2|C<3>} +498 C15 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +498 N15 N[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]){1|H<1>,3|C<3>} +498 C16 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +498 C17 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +498 C18 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +498 C19 C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)2{1|C<3>,2|N<2>,3|H<1>} +498 C20 C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>} +498 C21 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +498 C22 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +498 C23 C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>} +498 H1 H(C[6a]C[6a]2) +498 H2 H(C[6a]C[6a]2) +498 H4 H(C[6a]C[6a]2) +498 H5 H(C[6a]C[6a]2) +498 HN10 H(NHS) +498 HN1A H(NHS) +498 H13 H(C[5a]C[5a]N[5a]) +498 H14 H(C[5a]C[5a]2) +498 H15 H(C[5a]C[5a]2) +498 H16 H(C[5a]C[5a]2) +498 H17 H(C[5a]C[5a]2) +498 H18 H(C[5a]C[5a]2) +498 H20 H(C[5a]C[5a]2) +498 H21 H(C[5a]C[5a]2) +498 H22 H(C[5a]C[5a]2) +498 H23 H(C[5a]C[5a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +498 RU1 C14 SINGLE n 2.18 0.03 2.18 0.03 +498 RU1 C15 SINGLE n 2.18 0.03 2.18 0.03 +498 RU1 C16 SINGLE n 2.18 0.03 2.18 0.03 +498 RU1 C17 SINGLE n 2.18 0.03 2.18 0.03 +498 RU1 C18 SINGLE n 2.18 0.03 2.18 0.03 +498 RU1 C19 SINGLE n 2.18 0.03 2.18 0.03 +498 RU1 C20 SINGLE n 2.18 0.03 2.18 0.03 +498 RU1 C21 SINGLE n 2.18 0.03 2.18 0.03 +498 RU1 C22 SINGLE n 2.18 0.03 2.18 0.03 +498 RU1 C23 SINGLE n 2.18 0.03 2.18 0.03 +498 C1 C2 DOUBLE y 1.383 0.0100 1.383 0.0100 +498 C1 C6 SINGLE y 1.383 0.0100 1.383 0.0100 +498 C2 C3 SINGLE y 1.387 0.0100 1.387 0.0100 +498 C3 C4 DOUBLE y 1.387 0.0100 1.387 0.0100 +498 C3 S7 SINGLE n 1.767 0.0100 1.767 0.0100 +498 C4 C5 SINGLE y 1.383 0.0100 1.383 0.0100 +498 C5 C6 DOUBLE y 1.383 0.0100 1.383 0.0100 +498 C6 N11 SINGLE n 1.434 0.0100 1.434 0.0100 +498 S7 O8 DOUBLE n 1.426 0.0100 1.426 0.0100 +498 S7 O9 DOUBLE n 1.426 0.0100 1.426 0.0100 +498 S7 N10 SINGLE n 1.602 0.0108 1.602 0.0108 +498 N11 C12 SINGLE y 1.368 0.0100 1.368 0.0100 +498 N11 N15 SINGLE y 1.355 0.0100 1.355 0.0100 +498 C12 C13 DOUBLE y 1.381 0.0200 1.381 0.0200 +498 C12 C19 SINGLE n 1.467 0.0100 1.467 0.0100 +498 C13 N14 SINGLE y 1.350 0.0131 1.350 0.0131 +498 C14 C15 SINGLE y 1.411 0.0182 1.411 0.0182 +498 C14 C18 SINGLE y 1.411 0.0182 1.411 0.0182 +498 N14 N15 DOUBLE y 1.312 0.0100 1.312 0.0100 +498 C15 C16 DOUBLE y 1.411 0.0182 1.411 0.0182 +498 C16 C17 SINGLE y 1.411 0.0182 1.411 0.0182 +498 C17 C18 DOUBLE y 1.411 0.0182 1.411 0.0182 +498 C19 C20 SINGLE y 1.429 0.0100 1.429 0.0100 +498 C19 C23 SINGLE y 1.429 0.0100 1.429 0.0100 +498 C20 C21 DOUBLE y 1.404 0.0200 1.404 0.0200 +498 C21 C22 SINGLE y 1.411 0.0182 1.411 0.0182 +498 C22 C23 DOUBLE y 1.404 0.0200 1.404 0.0200 +498 C1 H1 SINGLE n 1.085 0.0150 0.938 0.0117 +498 C2 H2 SINGLE n 1.085 0.0150 0.937 0.0168 +498 C4 H4 SINGLE n 1.085 0.0150 0.937 0.0168 +498 C5 H5 SINGLE n 1.085 0.0150 0.938 0.0117 +498 N10 HN10 SINGLE n 1.018 0.0520 0.860 0.0200 +498 N10 HN1A SINGLE n 1.018 0.0520 0.860 0.0200 +498 C13 H13 SINGLE n 1.085 0.0150 0.943 0.0200 +498 C14 H14 SINGLE n 1.085 0.0150 0.941 0.0156 +498 C15 H15 SINGLE n 1.085 0.0150 0.941 0.0156 +498 C16 H16 SINGLE n 1.085 0.0150 0.941 0.0156 +498 C17 H17 SINGLE n 1.085 0.0150 0.941 0.0156 +498 C18 H18 SINGLE n 1.085 0.0150 0.941 0.0156 +498 C20 H20 SINGLE n 1.085 0.0150 0.943 0.0157 +498 C21 H21 SINGLE n 1.085 0.0150 0.941 0.0156 +498 C22 H22 SINGLE n 1.085 0.0150 0.941 0.0156 +498 C23 H23 SINGLE n 1.085 0.0150 0.943 0.0157 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +498 C2 C1 C6 119.448 1.50 +498 C2 C1 H1 120.264 1.50 +498 C6 C1 H1 120.288 1.50 +498 C1 C2 C3 119.805 1.50 +498 C1 C2 H2 120.083 1.50 +498 C3 C2 H2 120.112 1.50 +498 C2 C3 C4 120.577 1.50 +498 C2 C3 S7 119.712 1.50 +498 C4 C3 S7 119.712 1.50 +498 C3 C4 C5 119.805 1.50 +498 C3 C4 H4 120.112 1.50 +498 C5 C4 H4 120.083 1.50 +498 C4 C5 C6 119.448 1.50 +498 C4 C5 H5 120.264 1.50 +498 C6 C5 H5 120.288 1.50 +498 C1 C6 C5 120.916 1.50 +498 C1 C6 N11 119.542 1.50 +498 C5 C6 N11 119.542 1.50 +498 C3 S7 O8 107.403 1.50 +498 C3 S7 O9 107.403 1.50 +498 C3 S7 N10 108.409 1.50 +498 O8 S7 O9 119.006 1.50 +498 O8 S7 N10 107.150 1.50 +498 O9 S7 N10 107.150 1.50 +498 S7 N10 HN10 113.417 3.00 +498 S7 N10 HN1A 113.417 3.00 +498 HN10 N10 HN1A 116.246 3.00 +498 C6 N11 C12 130.178 2.08 +498 C6 N11 N15 119.994 1.50 +498 C12 N11 N15 109.828 3.00 +498 N11 C12 C13 106.056 1.50 +498 N11 C12 C19 124.823 2.92 +498 C13 C12 C19 129.121 3.00 +498 C12 C13 N14 109.311 3.00 +498 C12 C13 H13 125.287 3.00 +498 N14 C13 H13 125.402 1.50 +498 C15 C14 C18 108.000 1.50 +498 C15 C14 H14 126.000 2.30 +498 C18 C14 H14 126.000 2.30 +498 C13 N14 N15 108.015 1.50 +498 C14 C15 C16 108.000 1.50 +498 C14 C15 H15 126.000 2.30 +498 C16 C15 H15 126.000 2.30 +498 N11 N15 N14 106.790 1.50 +498 C15 C16 C17 108.000 1.50 +498 C15 C16 H16 126.000 2.30 +498 C17 C16 H16 126.000 2.30 +498 C16 C17 C18 108.000 1.50 +498 C16 C17 H17 126.000 2.30 +498 C18 C17 H17 126.000 2.30 +498 C14 C18 C17 108.000 1.50 +498 C14 C18 H18 126.000 2.30 +498 C17 C18 H18 126.000 2.30 +498 C12 C19 C20 126.159 3.00 +498 C12 C19 C23 126.159 3.00 +498 C20 C19 C23 107.682 2.33 +498 C19 C20 C21 108.153 1.50 +498 C19 C20 H20 124.872 1.91 +498 C21 C20 H20 126.976 2.30 +498 C20 C21 C22 108.006 1.50 +498 C20 C21 H21 125.997 2.30 +498 C22 C21 H21 125.997 2.30 +498 C21 C22 C23 108.006 1.50 +498 C21 C22 H22 125.997 2.30 +498 C23 C22 H22 125.997 2.30 +498 C19 C23 C22 108.153 1.50 +498 C19 C23 H23 124.872 1.91 +498 C22 C23 H23 126.976 2.30 +498 C19 RU1 C20 38.46 3.6 +498 C19 RU1 C21 64.37 3.07 +498 C19 RU1 C22 64.37 3.07 +498 C19 RU1 C23 38.46 3.6 +498 C19 RU1 C14 112.14 3.9 +498 C19 RU1 C15 126.2 5.73 +498 C19 RU1 C16 159.59 6.97 +498 C19 RU1 C17 159.59 6.97 +498 C19 RU1 C18 126.2 5.73 +498 C20 RU1 C21 38.46 3.6 +498 C20 RU1 C22 64.37 3.07 +498 C20 RU1 C23 64.37 3.07 +498 C20 RU1 C14 126.2 5.73 +498 C20 RU1 C15 112.14 3.9 +498 C20 RU1 C16 126.2 5.73 +498 C20 RU1 C17 159.59 6.97 +498 C20 RU1 C18 159.59 6.97 +498 C21 RU1 C22 38.46 3.6 +498 C21 RU1 C23 64.37 3.07 +498 C21 RU1 C14 159.59 6.97 +498 C21 RU1 C15 126.2 5.73 +498 C21 RU1 C16 112.14 3.9 +498 C21 RU1 C17 126.2 5.73 +498 C21 RU1 C18 159.59 6.97 +498 C22 RU1 C23 38.46 3.6 +498 C22 RU1 C14 159.59 6.97 +498 C22 RU1 C15 159.59 6.97 +498 C22 RU1 C16 126.2 5.73 +498 C22 RU1 C17 112.14 3.9 +498 C22 RU1 C18 126.2 5.73 +498 C23 RU1 C14 126.2 5.73 +498 C23 RU1 C15 159.59 6.97 +498 C23 RU1 C16 159.59 6.97 +498 C23 RU1 C17 126.2 5.73 +498 C23 RU1 C18 112.14 3.9 +498 C14 RU1 C15 38.46 3.6 +498 C14 RU1 C16 64.37 3.07 +498 C14 RU1 C17 64.37 3.07 +498 C14 RU1 C18 38.46 3.6 +498 C15 RU1 C16 38.46 3.6 +498 C15 RU1 C17 64.37 3.07 +498 C15 RU1 C18 64.37 3.07 +498 C16 RU1 C17 38.46 3.6 +498 C16 RU1 C18 64.37 3.07 +498 C17 RU1 C18 38.46 3.6 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +498 const_0 C6 C1 C2 C3 0.000 0.0 1 +498 const_1 C2 C1 C6 C5 0.000 0.0 1 +498 const_2 C13 C12 N11 C6 180.000 0.0 1 +498 const_3 C6 N11 N15 N14 180.000 0.0 1 +498 const_4 N11 C12 C13 N14 0.000 0.0 1 +498 sp2_sp2_1 N11 C12 C19 C20 180.000 5.0 2 +498 const_5 C12 C13 N14 N15 0.000 0.0 1 +498 const_6 C18 C14 C15 C16 0.000 0.0 1 +498 const_7 C15 C14 C18 C17 0.000 0.0 1 +498 const_8 C13 N14 N15 N11 0.000 0.0 1 +498 const_9 C14 C15 C16 C17 0.000 0.0 1 +498 const_10 C15 C16 C17 C18 0.000 0.0 1 +498 const_11 C16 C17 C18 C14 0.000 0.0 1 +498 const_12 C1 C2 C3 S7 180.000 0.0 1 +498 const_13 C12 C19 C20 C21 180.000 0.0 1 +498 const_14 C12 C19 C23 C22 180.000 0.0 1 +498 const_15 C19 C20 C21 C22 0.000 0.0 1 +498 const_16 C20 C21 C22 C23 0.000 0.0 1 +498 const_17 C21 C22 C23 C19 0.000 0.0 1 +498 const_18 S7 C3 C4 C5 180.000 0.0 1 +498 sp2_sp3_1 C2 C3 S7 O8 150.000 20.0 6 +498 const_19 C3 C4 C5 C6 0.000 0.0 1 +498 const_20 C4 C5 C6 C1 0.000 0.0 1 +498 sp2_sp2_2 C1 C6 N11 C12 180.000 5.0 2 +498 sp3_sp3_1 HN10 N10 S7 O8 -60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +498 chir_1 S7 O8 O9 N10 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +498 plan-1 C1 0.020 +498 plan-1 C2 0.020 +498 plan-1 C3 0.020 +498 plan-1 C4 0.020 +498 plan-1 C5 0.020 +498 plan-1 C6 0.020 +498 plan-1 H1 0.020 +498 plan-1 H2 0.020 +498 plan-1 H4 0.020 +498 plan-1 H5 0.020 +498 plan-1 N11 0.020 +498 plan-1 S7 0.020 +498 plan-2 C12 0.020 +498 plan-2 C13 0.020 +498 plan-2 C19 0.020 +498 plan-2 C6 0.020 +498 plan-2 H13 0.020 +498 plan-2 N11 0.020 +498 plan-2 N14 0.020 +498 plan-2 N15 0.020 +498 plan-3 C14 0.020 +498 plan-3 C15 0.020 +498 plan-3 C16 0.020 +498 plan-3 C17 0.020 +498 plan-3 C18 0.020 +498 plan-3 H14 0.020 +498 plan-3 H15 0.020 +498 plan-3 H16 0.020 +498 plan-3 H17 0.020 +498 plan-3 H18 0.020 +498 plan-4 C12 0.020 +498 plan-4 C19 0.020 +498 plan-4 C20 0.020 +498 plan-4 C21 0.020 +498 plan-4 C22 0.020 +498 plan-4 C23 0.020 +498 plan-4 H20 0.020 +498 plan-4 H21 0.020 +498 plan-4 H22 0.020 +498 plan-4 H23 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +498 ring-1 C1 YES +498 ring-1 C2 YES +498 ring-1 C3 YES +498 ring-1 C4 YES +498 ring-1 C5 YES +498 ring-1 C6 YES +498 ring-2 N11 YES +498 ring-2 C12 YES +498 ring-2 C13 YES +498 ring-2 N14 YES +498 ring-2 N15 YES +498 ring-3 C14 YES +498 ring-3 C15 YES +498 ring-3 C16 YES +498 ring-3 C17 YES +498 ring-3 C18 YES +498 ring-4 C19 YES +498 ring-4 C20 YES +498 ring-4 C21 YES +498 ring-4 C22 YES +498 ring-4 C23 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +498 acedrg 311 'dictionary generator' +498 'acedrg_database' 12 'data source' +498 rdkit 2019.09.1 'Chemoinformatics tool' +498 servalcat 0.4.93 'optimization tool' +498 metalCoord 0.1.63 'metal coordination analysis' diff --git a/4/4A6.cif b/4/4A6.cif new file mode 100644 index 000000000..299e330d6 --- /dev/null +++ b/4/4A6.cif @@ -0,0 +1,254 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +4A6 4A6 "[(1,2,3,4,5,6-eta)-1-methyl-4-(propan-2-yl)benzene]ruthenium" NON-POLYMER 24 10 . + +data_comp_4A6 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +4A6 RU RU RU RU 0.00 -29.190 -20.829 25.033 +4A6 C1 C1 C CH3 0 -32.114 -19.450 24.003 +4A6 C2 C2 C CR6 0 -31.341 -20.659 24.481 +4A6 C3 C3 C CR16 0 -30.708 -21.503 23.586 +4A6 C4 C4 C CR16 0 -29.999 -22.610 24.019 +4A6 C5 C5 C CR6 0 -29.893 -22.917 25.375 +4A6 C6 C6 C CH1 0 -29.113 -24.138 25.883 +4A6 C7 C7 C CH3 0 -27.610 -24.066 25.568 +4A6 C8 C8 C CH3 0 -29.721 -25.472 25.421 +4A6 C9 C9 C CR16 0 -30.532 -22.063 26.269 +4A6 C10 C10 C CR16 0 -31.239 -20.957 25.827 +4A6 H1 H1 H H 0 -32.840 -19.258 24.621 +4A6 H2 H2 H H 0 -32.484 -19.623 23.121 +4A6 H3 H3 H H 0 -31.519 -18.682 23.958 +4A6 H5 H5 H H 0 -30.764 -21.319 22.662 +4A6 H4 H4 H H 0 -29.579 -23.167 23.382 +4A6 H6 H6 H H 0 -29.192 -24.122 26.873 +4A6 H7 H7 H H 0 -27.470 -24.150 24.608 +4A6 H8 H8 H H 0 -27.143 -24.785 26.027 +4A6 H9 H9 H H 0 -27.258 -23.212 25.869 +4A6 H10 H10 H H 0 -30.670 -25.484 25.634 +4A6 H11 H11 H H 0 -29.281 -26.210 25.877 +4A6 H12 H12 H H 0 -29.607 -25.571 24.460 +4A6 H13 H13 H H 0 -30.482 -22.238 27.195 +4A6 H14 H14 H H 0 -31.662 -20.395 26.457 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +4A6 C1 C(C[6a]C[6a]2)(H)3 +4A6 C2 C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,2|H<1>} +4A6 C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +4A6 C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +4A6 C5 C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>} +4A6 C6 C(C[6a]C[6a]2)(CH3)2(H) +4A6 C7 C(CC[6a]CH)(H)3 +4A6 C8 C(CC[6a]CH)(H)3 +4A6 C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +4A6 C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +4A6 H1 H(CC[6a]HH) +4A6 H2 H(CC[6a]HH) +4A6 H3 H(CC[6a]HH) +4A6 H5 H(C[6a]C[6a]2) +4A6 H4 H(C[6a]C[6a]2) +4A6 H6 H(CC[6a]CC) +4A6 H7 H(CCHH) +4A6 H8 H(CCHH) +4A6 H9 H(CCHH) +4A6 H10 H(CCHH) +4A6 H11 H(CCHH) +4A6 H12 H(CCHH) +4A6 H13 H(C[6a]C[6a]2) +4A6 H14 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +4A6 C2 RU SINGLE n 2.23 0.08 2.23 0.08 +4A6 C3 RU SINGLE n 2.23 0.08 2.23 0.08 +4A6 C4 RU SINGLE n 2.23 0.08 2.23 0.08 +4A6 C5 RU SINGLE n 2.23 0.08 2.23 0.08 +4A6 C9 RU SINGLE n 2.23 0.08 2.23 0.08 +4A6 C10 RU SINGLE n 2.23 0.08 2.23 0.08 +4A6 C1 C2 SINGLE n 1.505 0.0200 1.505 0.0200 +4A6 C2 C3 DOUBLE y 1.382 0.0140 1.382 0.0140 +4A6 C2 C10 SINGLE y 1.382 0.0140 1.382 0.0140 +4A6 C3 C4 SINGLE y 1.384 0.0132 1.384 0.0132 +4A6 C4 C5 DOUBLE y 1.387 0.0120 1.387 0.0120 +4A6 C5 C6 SINGLE n 1.523 0.0118 1.523 0.0118 +4A6 C5 C9 SINGLE y 1.387 0.0120 1.387 0.0120 +4A6 C6 C7 SINGLE n 1.526 0.0144 1.526 0.0144 +4A6 C6 C8 SINGLE n 1.526 0.0144 1.526 0.0144 +4A6 C9 C10 DOUBLE y 1.384 0.0132 1.384 0.0132 +4A6 C1 H1 SINGLE n 1.092 0.0100 0.972 0.0144 +4A6 C1 H2 SINGLE n 1.092 0.0100 0.972 0.0144 +4A6 C1 H3 SINGLE n 1.092 0.0100 0.972 0.0144 +4A6 C3 H5 SINGLE n 1.085 0.0150 0.944 0.0143 +4A6 C4 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +4A6 C6 H6 SINGLE n 1.092 0.0100 0.993 0.0145 +4A6 C7 H7 SINGLE n 1.092 0.0100 0.972 0.0148 +4A6 C7 H8 SINGLE n 1.092 0.0100 0.972 0.0148 +4A6 C7 H9 SINGLE n 1.092 0.0100 0.972 0.0148 +4A6 C8 H10 SINGLE n 1.092 0.0100 0.972 0.0148 +4A6 C8 H11 SINGLE n 1.092 0.0100 0.972 0.0148 +4A6 C8 H12 SINGLE n 1.092 0.0100 0.972 0.0148 +4A6 C9 H13 SINGLE n 1.085 0.0150 0.944 0.0143 +4A6 C10 H14 SINGLE n 1.085 0.0150 0.944 0.0143 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +4A6 C2 C1 H1 109.565 1.50 +4A6 C2 C1 H2 109.565 1.50 +4A6 C2 C1 H3 109.565 1.50 +4A6 H1 C1 H2 109.334 1.91 +4A6 H1 C1 H3 109.334 1.91 +4A6 H2 C1 H3 109.334 1.91 +4A6 C1 C2 C3 121.074 1.75 +4A6 C1 C2 C10 121.074 1.75 +4A6 C3 C2 C10 117.851 1.50 +4A6 C2 C3 C4 121.194 1.50 +4A6 C2 C3 H5 119.278 1.50 +4A6 C4 C3 H5 119.528 1.50 +4A6 C3 C4 C5 120.951 1.50 +4A6 C3 C4 H4 119.591 1.50 +4A6 C5 C4 H4 119.452 1.50 +4A6 C4 C5 C6 121.065 1.83 +4A6 C4 C5 C9 117.870 1.50 +4A6 C6 C5 C9 121.065 1.83 +4A6 C5 C6 C7 111.981 3.00 +4A6 C5 C6 C8 111.981 3.00 +4A6 C5 C6 H6 106.823 3.00 +4A6 C7 C6 C8 110.205 1.68 +4A6 C7 C6 H6 107.636 1.50 +4A6 C8 C6 H6 107.636 1.50 +4A6 C6 C7 H7 109.530 1.50 +4A6 C6 C7 H8 109.530 1.50 +4A6 C6 C7 H9 109.530 1.50 +4A6 H7 C7 H8 109.394 1.50 +4A6 H7 C7 H9 109.394 1.50 +4A6 H8 C7 H9 109.394 1.50 +4A6 C6 C8 H10 109.530 1.50 +4A6 C6 C8 H11 109.530 1.50 +4A6 C6 C8 H12 109.530 1.50 +4A6 H10 C8 H11 109.394 1.50 +4A6 H10 C8 H12 109.394 1.50 +4A6 H11 C8 H12 109.394 1.50 +4A6 C5 C9 C10 120.951 1.50 +4A6 C5 C9 H13 119.452 1.50 +4A6 C10 C9 H13 119.591 1.50 +4A6 C2 C10 C9 121.194 1.50 +4A6 C2 C10 H14 119.278 1.50 +4A6 C9 C10 H14 119.528 1.50 +4A6 C2 RU C3 36.71 5.0 +4A6 C2 RU C9 66.7 5.0 +4A6 C2 RU C4 66.91 5.0 +4A6 C2 RU C5 79.03 5.0 +4A6 C2 RU C10 37.06 5.0 +4A6 C3 RU C9 78.44 5.0 +4A6 C3 RU C4 37.27 5.0 +4A6 C3 RU C5 66.78 5.0 +4A6 C3 RU C10 66.74 5.0 +4A6 C9 RU C4 66.59 5.0 +4A6 C9 RU C5 36.94 5.0 +4A6 C9 RU C10 37.58 5.0 +4A6 C4 RU C5 37.05 5.0 +4A6 C4 RU C10 79.63 5.0 +4A6 C5 RU C10 67.55 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +4A6 sp2_sp3_1 C3 C2 C1 H1 150.000 20.0 6 +4A6 const_0 C1 C2 C3 C4 180.000 0.0 1 +4A6 const_1 C9 C10 C2 C1 180.000 0.0 1 +4A6 const_2 C2 C3 C4 C5 0.000 0.0 1 +4A6 const_3 C3 C4 C5 C6 180.000 0.0 1 +4A6 sp2_sp3_2 C4 C5 C6 C7 -90.000 20.0 6 +4A6 const_4 C6 C5 C9 C10 180.000 0.0 1 +4A6 sp3_sp3_1 C8 C6 C7 H7 60.000 10.0 3 +4A6 sp3_sp3_2 C7 C6 C8 H10 180.000 10.0 3 +4A6 const_5 C2 C10 C9 C5 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +4A6 chir_1 C6 C5 C7 C8 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +4A6 plan-1 C1 0.020 +4A6 plan-1 C10 0.020 +4A6 plan-1 C2 0.020 +4A6 plan-1 C3 0.020 +4A6 plan-1 C4 0.020 +4A6 plan-1 C5 0.020 +4A6 plan-1 C6 0.020 +4A6 plan-1 C9 0.020 +4A6 plan-1 H13 0.020 +4A6 plan-1 H14 0.020 +4A6 plan-1 H4 0.020 +4A6 plan-1 H5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +4A6 ring-1 C2 YES +4A6 ring-1 C3 YES +4A6 ring-1 C4 YES +4A6 ring-1 C5 YES +4A6 ring-1 C9 YES +4A6 ring-1 C10 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +4A6 acedrg 311 'dictionary generator' +4A6 'acedrg_database' 12 'data source' +4A6 rdkit 2019.09.1 'Chemoinformatics tool' +4A6 servalcat 0.4.93 'optimization tool' +4A6 metalCoord 0.1.63 'metal coordination analysis' diff --git a/4/4HE.cif b/4/4HE.cif new file mode 100644 index 000000000..404db5215 --- /dev/null +++ b/4/4HE.cif @@ -0,0 +1,686 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +4HE 4HE . NON-POLYMER 83 49 . + +data_comp_4HE +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +4HE FE FE FE FE 3.00 -0.983 -2.348 -15.692 +4HE O2D O2D O O 0 3.740 -8.368 -19.559 +4HE CGD CGD C C 0 2.550 -8.380 -19.181 +4HE O1D O1D O OC -1 1.818 -9.392 -19.207 +4HE CBD CBD C CH2 0 1.952 -7.078 -18.656 +4HE CAD CAD C CH2 0 1.956 -6.940 -17.136 +4HE C3D C3D C CR5 0 1.657 -5.539 -16.665 +4HE C2D C2D C CR5 0 2.568 -4.553 -16.425 +4HE CMD CMD C CH3 0 4.066 -4.691 -16.532 +4HE C4D C4D C CR5 0 0.406 -4.997 -16.442 +4HE CHA CHA C C1 0 -0.824 -5.642 -16.582 +4HE ND ND N NRD5 -1 0.530 -3.694 -16.050 +4HE C1D C1D C CR5 0 1.869 -3.439 -16.024 +4HE CHD CHD C C1 0 2.404 -2.200 -15.670 +4HE NB NB N NRD5 -1 -2.501 -1.128 -15.026 +4HE C4B C4B C CR5 0 -2.393 0.110 -14.397 +4HE C3B C3B C CR5 0 -3.645 0.671 -14.145 +4HE CAB CAB C C1 0 -3.872 2.007 -13.509 +4HE CBB CBB C C2 0 -4.906 2.812 -13.375 +4HE C2B C2B C CR5 0 -4.566 -0.274 -14.659 +4HE CMB CMB C CH3 0 -6.066 -0.156 -14.625 +4HE C1B C1B C CR5 0 -3.835 -1.340 -15.182 +4HE CHB CHB C C1 0 -4.358 -2.503 -15.749 +4HE NC NC N NRD5 1 0.395 -0.990 -14.984 +4HE C4C C4C C CR5 0 1.779 -1.061 -15.126 +4HE C3C C3C C CR5 0 2.409 0.076 -14.617 +4HE CAC CAC C C1 0 3.889 0.310 -14.628 +4HE CBC CBC C C2 0 4.699 1.203 -14.096 +4HE C2C C2C C CR5 0 1.347 0.901 -14.175 +4HE CMC CMC C CH3 0 1.491 2.267 -13.559 +4HE C1C C1C C CR5 0 0.153 0.212 -14.391 +4HE CHC CHC C C1 0 -1.134 0.672 -14.097 +4HE NA NA N NRD5 1 -2.357 -3.828 -16.089 +4HE C1A C1A C CR5 0 -2.111 -5.118 -16.463 +4HE C4A C4A C CR5 0 -3.713 -3.696 -16.074 +4HE C3A C3A C CR5 0 -4.305 -4.875 -16.458 +4HE CMA CMA C CH3 0 -5.784 -5.145 -16.573 +4HE C2A C2A C CR5 0 -3.306 -5.775 -16.692 +4HE CAA CAA C CH2 0 -3.477 -7.207 -17.136 +4HE CBA CBA C CH2 0 -3.627 -8.227 -16.010 +4HE CGA CGA C C 0 -2.358 -8.496 -15.206 +4HE O1A O1A O OC -1 -2.244 -7.950 -14.089 +4HE O2A O2A O O 0 -1.495 -9.249 -15.707 +4HE C1 C1 C CR6 -1 -0.998 -1.667 -17.441 +4HE C2 C2 C CR16 0 -0.938 -2.518 -18.553 +4HE C3 C3 C CR16 0 -0.937 -2.012 -19.829 +4HE C4 C4 C CR6 0 -0.998 -0.653 -20.019 +4HE C5 C5 C CR16 0 -1.059 0.212 -18.954 +4HE C6 C6 C CR16 0 -1.060 -0.287 -17.674 +4HE CL1 CL1 CL CL 0 -0.997 -0.016 -21.639 +4HE H2 H2 H H 0 1.023 -7.009 -18.977 +4HE H3 H3 H H 0 2.454 -6.325 -19.044 +4HE H4 H4 H H 0 2.831 -7.228 -16.795 +4HE H5 H5 H H 0 1.296 -7.562 -16.761 +4HE H6 H6 H H 0 4.460 -3.847 -16.802 +4HE H7 H7 H H 0 4.296 -5.362 -17.194 +4HE H8 H8 H H 0 4.430 -4.953 -15.671 +4HE H9 H9 H H 0 -0.780 -6.568 -16.765 +4HE H10 H10 H H 0 3.325 -2.096 -15.854 +4HE H11 H11 H H 0 -3.117 2.375 -13.077 +4HE H12 H12 H H 0 -4.812 3.615 -12.889 +4HE H13 H13 H H 0 -5.729 2.605 -13.783 +4HE H14 H14 H H 0 -6.337 0.340 -13.836 +4HE H15 H15 H H 0 -6.471 -1.037 -14.589 +4HE H16 H16 H H 0 -6.375 0.309 -15.419 +4HE H17 H17 H H 0 -5.269 -2.458 -15.999 +4HE H18 H18 H H 0 4.387 -0.307 -15.139 +4HE H19 H19 H H 0 5.624 1.158 -14.275 +4HE H20 H20 H H 0 4.367 1.869 -13.519 +4HE H21 H21 H H 0 0.694 2.795 -13.724 +4HE H22 H22 H H 0 2.249 2.726 -13.954 +4HE H23 H23 H H 0 1.629 2.181 -12.602 +4HE H24 H24 H H 0 -1.169 1.471 -13.593 +4HE H25 H25 H H 0 -6.272 -4.590 -15.944 +4HE H26 H26 H H 0 -5.972 -6.075 -16.371 +4HE H27 H27 H H 0 -6.082 -4.945 -17.475 +4HE H28 H28 H H 0 -2.709 -7.469 -17.690 +4HE H29 H29 H H 0 -4.261 -7.276 -17.724 +4HE H30 H30 H H 0 -3.936 -9.079 -16.396 +4HE H31 H31 H H 0 -4.327 -7.913 -15.392 +4HE H33 H33 H H 0 -0.896 -3.444 -18.441 +4HE H34 H34 H H 0 -0.896 -2.590 -20.568 +4HE H35 H35 H H 0 -1.099 1.139 -19.101 +4HE H36 H36 H H 0 -1.101 0.315 -16.960 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +4HE O2D O(CCO) +4HE CGD C(CCHH)(O)2 +4HE O1D O(CCO) +4HE CBD C(CC[5a]HH)(COO)(H)2 +4HE CAD C(C[5a]C[5a]2)(CCHH)(H)2 +4HE C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +4HE C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +4HE CMD C(C[5a]C[5a]2)(H)3 +4HE C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +4HE CHA C(C[5a]C[5a]N[5a])2(H) +4HE ND N[5a](C[5a]C[5a]C)2{2|C<4>} +4HE C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +4HE CHD C(C[5a]C[5a]N[5a])2(H) +4HE NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +4HE C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +4HE C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +4HE CAB C(C[5a]C[5a]2)(CHH)(H) +4HE CBB C(CC[5a]H)(H)2 +4HE C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +4HE CMB C(C[5a]C[5a]2)(H)3 +4HE C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +4HE CHB C(C[5a]C[5a]N[5a])2(H) +4HE NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +4HE C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +4HE C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +4HE CAC C(C[5a]C[5a]2)(CHH)(H) +4HE CBC C(CC[5a]H)(H)2 +4HE C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +4HE CMC C(C[5a]C[5a]2)(H)3 +4HE C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +4HE CHC C(C[5a]C[5a]N[5a])2(H) +4HE NA N[5a](C[5a]C[5a]C)2{2|C<4>} +4HE C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +4HE C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +4HE C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +4HE CMA C(C[5a]C[5a]2)(H)3 +4HE C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +4HE CAA C(C[5a]C[5a]2)(CCHH)(H)2 +4HE CBA C(CC[5a]HH)(COO)(H)2 +4HE CGA C(CCHH)(O)2 +4HE O1A O(CCO) +4HE O2A O(CCO) +4HE C1 C[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +4HE C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|Cl<1>,1|C<3>,1|H<1>} +4HE C3 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>} +4HE C4 C[6a](C[6a]C[6a]H)2(Cl){1|C<2>,2|H<1>} +4HE C5 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>} +4HE C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|Cl<1>,1|C<3>,1|H<1>} +4HE CL1 Cl(C[6a]C[6a]2) +4HE H2 H(CCCH) +4HE H3 H(CCCH) +4HE H4 H(CC[5a]CH) +4HE H5 H(CC[5a]CH) +4HE H6 H(CC[5a]HH) +4HE H7 H(CC[5a]HH) +4HE H8 H(CC[5a]HH) +4HE H9 H(CC[5a]2) +4HE H10 H(CC[5a]2) +4HE H11 H(CC[5a]C) +4HE H12 H(CCH) +4HE H13 H(CCH) +4HE H14 H(CC[5a]HH) +4HE H15 H(CC[5a]HH) +4HE H16 H(CC[5a]HH) +4HE H17 H(CC[5a]2) +4HE H18 H(CC[5a]C) +4HE H19 H(CCH) +4HE H20 H(CCH) +4HE H21 H(CC[5a]HH) +4HE H22 H(CC[5a]HH) +4HE H23 H(CC[5a]HH) +4HE H24 H(CC[5a]2) +4HE H25 H(CC[5a]HH) +4HE H26 H(CC[5a]HH) +4HE H27 H(CC[5a]HH) +4HE H28 H(CC[5a]CH) +4HE H29 H(CC[5a]CH) +4HE H30 H(CCCH) +4HE H31 H(CCCH) +4HE H33 H(C[6a]C[6a]2) +4HE H34 H(C[6a]C[6a]2) +4HE H35 H(C[6a]C[6a]2) +4HE H36 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +4HE C1 FE SINGLE n 1.76 0.04 1.76 0.04 +4HE NA FE SINGLE n 1.99 0.03 1.99 0.03 +4HE ND FE SINGLE n 1.99 0.03 1.99 0.03 +4HE FE NB SINGLE n 1.99 0.03 1.99 0.03 +4HE FE NC SINGLE n 1.99 0.03 1.99 0.03 +4HE C4 CL1 SINGLE n 1.741 0.0122 1.741 0.0122 +4HE O2D CGD DOUBLE n 1.249 0.0161 1.249 0.0161 +4HE C3 C4 DOUBLE y 1.376 0.0116 1.376 0.0116 +4HE C4 C5 SINGLE y 1.376 0.0116 1.376 0.0116 +4HE CGD O1D SINGLE n 1.249 0.0161 1.249 0.0161 +4HE CGD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +4HE C2 C3 SINGLE y 1.373 0.0195 1.373 0.0195 +4HE CBD CAD SINGLE n 1.526 0.0100 1.526 0.0100 +4HE C5 C6 DOUBLE y 1.373 0.0195 1.373 0.0195 +4HE C1 C2 DOUBLE y 1.391 0.0200 1.391 0.0200 +4HE C1 C6 SINGLE y 1.391 0.0200 1.391 0.0200 +4HE CAD C3D SINGLE n 1.502 0.0100 1.502 0.0100 +4HE C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +4HE CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +4HE C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +4HE C3A C2A DOUBLE y 1.361 0.0149 1.361 0.0149 +4HE C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +4HE C3D C2D DOUBLE y 1.361 0.0149 1.361 0.0149 +4HE C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +4HE C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +4HE C4A C3A SINGLE y 1.361 0.0165 1.361 0.0165 +4HE C4D CHA DOUBLE n 1.393 0.0200 1.393 0.0200 +4HE CHA C1A SINGLE n 1.393 0.0200 1.393 0.0200 +4HE C2D C1D SINGLE y 1.361 0.0165 1.361 0.0165 +4HE C4D ND SINGLE y 1.350 0.0200 1.350 0.0200 +4HE NA C1A DOUBLE y 1.350 0.0200 1.350 0.0200 +4HE NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +4HE CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +4HE CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +4HE ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +4HE C1D CHD DOUBLE n 1.393 0.0200 1.393 0.0200 +4HE C1B CHB SINGLE n 1.393 0.0200 1.393 0.0200 +4HE CHD C4C SINGLE n 1.407 0.0200 1.407 0.0200 +4HE NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +4HE C2B C1B DOUBLE y 1.379 0.0175 1.379 0.0175 +4HE NC C4C DOUBLE y 1.388 0.0142 1.388 0.0142 +4HE C4C C3C SINGLE y 1.388 0.0111 1.388 0.0111 +4HE NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +4HE CGA O2A DOUBLE n 1.249 0.0161 1.249 0.0161 +4HE NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +4HE CGA O1A SINGLE n 1.249 0.0161 1.249 0.0161 +4HE C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +4HE CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +4HE C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +4HE C3B C2B SINGLE y 1.401 0.0200 1.401 0.0200 +4HE C3C C2C DOUBLE y 1.401 0.0200 1.401 0.0200 +4HE C2C C1C SINGLE y 1.379 0.0175 1.379 0.0175 +4HE C1C CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +4HE C4B C3B DOUBLE y 1.388 0.0111 1.388 0.0111 +4HE C4B CHC SINGLE n 1.407 0.0200 1.407 0.0200 +4HE C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +4HE C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +4HE CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +4HE CBD H2 SINGLE n 1.092 0.0100 0.985 0.0125 +4HE CBD H3 SINGLE n 1.092 0.0100 0.985 0.0125 +4HE CAD H4 SINGLE n 1.092 0.0100 0.983 0.0149 +4HE CAD H5 SINGLE n 1.092 0.0100 0.983 0.0149 +4HE CMD H6 SINGLE n 1.092 0.0100 0.971 0.0135 +4HE CMD H7 SINGLE n 1.092 0.0100 0.971 0.0135 +4HE CMD H8 SINGLE n 1.092 0.0100 0.971 0.0135 +4HE CHA H9 SINGLE n 1.085 0.0150 0.948 0.0107 +4HE CHD H10 SINGLE n 1.085 0.0150 0.948 0.0107 +4HE CAB H11 SINGLE n 1.085 0.0150 0.945 0.0100 +4HE CBB H12 SINGLE n 1.085 0.0150 0.943 0.0100 +4HE CBB H13 SINGLE n 1.085 0.0150 0.943 0.0100 +4HE CMB H14 SINGLE n 1.092 0.0100 0.971 0.0135 +4HE CMB H15 SINGLE n 1.092 0.0100 0.971 0.0135 +4HE CMB H16 SINGLE n 1.092 0.0100 0.971 0.0135 +4HE CHB H17 SINGLE n 1.085 0.0150 0.948 0.0107 +4HE CAC H18 SINGLE n 1.085 0.0150 0.945 0.0100 +4HE CBC H19 SINGLE n 1.085 0.0150 0.943 0.0100 +4HE CBC H20 SINGLE n 1.085 0.0150 0.943 0.0100 +4HE CMC H21 SINGLE n 1.092 0.0100 0.971 0.0135 +4HE CMC H22 SINGLE n 1.092 0.0100 0.971 0.0135 +4HE CMC H23 SINGLE n 1.092 0.0100 0.971 0.0135 +4HE CHC H24 SINGLE n 1.085 0.0150 0.948 0.0107 +4HE CMA H25 SINGLE n 1.092 0.0100 0.971 0.0135 +4HE CMA H26 SINGLE n 1.092 0.0100 0.971 0.0135 +4HE CMA H27 SINGLE n 1.092 0.0100 0.971 0.0135 +4HE CAA H28 SINGLE n 1.092 0.0100 0.983 0.0149 +4HE CAA H29 SINGLE n 1.092 0.0100 0.983 0.0149 +4HE CBA H30 SINGLE n 1.092 0.0100 0.985 0.0125 +4HE CBA H31 SINGLE n 1.092 0.0100 0.985 0.0125 +4HE C2 H33 SINGLE n 1.085 0.0150 0.943 0.0200 +4HE C3 H34 SINGLE n 1.085 0.0150 0.939 0.0161 +4HE C5 H35 SINGLE n 1.085 0.0150 0.939 0.0161 +4HE C6 H36 SINGLE n 1.085 0.0150 0.943 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +4HE FE C1 C2 119.9760 5.0 +4HE FE C1 C6 119.9760 5.0 +4HE FE NA C1A 127.3755 5.0 +4HE FE NA C4A 127.3755 5.0 +4HE FE ND C4D 127.3755 5.0 +4HE FE ND C1D 127.3755 5.0 +4HE FE NB C1B 127.1020 5.0 +4HE FE NB C4B 127.1020 5.0 +4HE FE NC C4C 127.1020 5.0 +4HE FE NC C1C 127.1020 5.0 +4HE O2D CGD O1D 124.063 1.82 +4HE O2D CGD CBD 117.968 3.00 +4HE O1D CGD CBD 117.968 3.00 +4HE CGD CBD CAD 114.716 3.00 +4HE CGD CBD H2 108.586 1.50 +4HE CGD CBD H3 108.586 1.50 +4HE CAD CBD H2 108.790 1.50 +4HE CAD CBD H3 108.790 1.50 +4HE H2 CBD H3 107.505 1.50 +4HE CBD CAD C3D 113.932 3.00 +4HE CBD CAD H4 108.631 1.50 +4HE CBD CAD H5 108.631 1.50 +4HE C3D CAD H4 109.001 1.50 +4HE C3D CAD H5 109.001 1.50 +4HE H4 CAD H5 107.419 2.31 +4HE CAD C3D C2D 125.990 1.50 +4HE CAD C3D C4D 125.377 3.00 +4HE C2D C3D C4D 108.632 3.00 +4HE C3D C2D CMD 124.744 3.00 +4HE C3D C2D C1D 108.632 3.00 +4HE CMD C2D C1D 126.624 1.50 +4HE C2D CMD H6 109.572 1.50 +4HE C2D CMD H7 109.572 1.50 +4HE C2D CMD H8 109.572 1.50 +4HE H6 CMD H7 109.322 1.87 +4HE H6 CMD H8 109.322 1.87 +4HE H7 CMD H8 109.322 1.87 +4HE C3D C4D CHA 128.506 3.00 +4HE C3D C4D ND 108.743 1.50 +4HE CHA C4D ND 122.751 3.00 +4HE C4D CHA C1A 124.237 3.00 +4HE C4D CHA H9 117.882 3.00 +4HE C1A CHA H9 117.882 3.00 +4HE C4D ND C1D 105.249 3.00 +4HE C2D C1D ND 108.743 1.50 +4HE C2D C1D CHD 128.506 3.00 +4HE ND C1D CHD 122.751 3.00 +4HE C1D CHD C4C 124.237 3.00 +4HE C1D CHD H10 117.882 3.00 +4HE C4C CHD H10 117.882 3.00 +4HE C1B NB C4B 105.796 3.00 +4HE NB C4B C3B 109.294 2.29 +4HE NB C4B CHC 121.757 3.00 +4HE C3B C4B CHC 128.949 3.00 +4HE C2B C3B C4B 107.432 3.00 +4HE C2B C3B CAB 125.770 3.00 +4HE C4B C3B CAB 126.798 3.00 +4HE C3B CAB CBB 127.109 3.00 +4HE C3B CAB H11 116.019 1.61 +4HE CBB CAB H11 116.872 2.59 +4HE CAB CBB H12 119.970 1.50 +4HE CAB CBB H13 119.970 1.50 +4HE H12 CBB H13 120.061 1.50 +4HE C1B C2B CMB 126.778 1.50 +4HE C1B C2B C3B 108.186 3.00 +4HE CMB C2B C3B 125.036 3.00 +4HE C2B CMB H14 109.572 1.50 +4HE C2B CMB H15 109.572 1.50 +4HE C2B CMB H16 109.572 1.50 +4HE H14 CMB H15 109.322 1.87 +4HE H14 CMB H16 109.322 1.87 +4HE H15 CMB H16 109.322 1.87 +4HE CHB C1B NB 122.477 3.00 +4HE CHB C1B C2B 128.232 3.00 +4HE NB C1B C2B 109.291 1.50 +4HE C4A CHB C1B 124.237 3.00 +4HE C4A CHB H17 117.882 3.00 +4HE C1B CHB H17 117.882 3.00 +4HE C4C NC C1C 105.796 3.00 +4HE CHD C4C NC 121.757 3.00 +4HE CHD C4C C3C 128.949 3.00 +4HE NC C4C C3C 109.294 2.29 +4HE C4C C3C CAC 126.798 3.00 +4HE C4C C3C C2C 107.432 3.00 +4HE CAC C3C C2C 125.770 3.00 +4HE CBC CAC C3C 127.109 3.00 +4HE CBC CAC H18 116.872 2.59 +4HE C3C CAC H18 116.019 1.61 +4HE CAC CBC H19 119.970 1.50 +4HE CAC CBC H20 119.970 1.50 +4HE H19 CBC H20 120.061 1.50 +4HE C3C C2C C1C 108.186 3.00 +4HE C3C C2C CMC 125.036 3.00 +4HE C1C C2C CMC 126.778 1.50 +4HE C2C CMC H21 109.572 1.50 +4HE C2C CMC H22 109.572 1.50 +4HE C2C CMC H23 109.572 1.50 +4HE H21 CMC H22 109.322 1.87 +4HE H21 CMC H23 109.322 1.87 +4HE H22 CMC H23 109.322 1.87 +4HE NC C1C C2C 109.291 1.50 +4HE NC C1C CHC 122.477 3.00 +4HE C2C C1C CHC 128.232 3.00 +4HE C1C CHC C4B 124.237 3.00 +4HE C1C CHC H24 117.882 3.00 +4HE C4B CHC H24 117.882 3.00 +4HE C1A NA C4A 105.249 3.00 +4HE C2A C1A CHA 128.506 3.00 +4HE C2A C1A NA 108.743 1.50 +4HE CHA C1A NA 122.751 3.00 +4HE C3A C4A NA 108.743 1.50 +4HE C3A C4A CHB 128.506 3.00 +4HE NA C4A CHB 122.751 3.00 +4HE CMA C3A C2A 124.744 3.00 +4HE CMA C3A C4A 126.624 1.50 +4HE C2A C3A C4A 108.632 3.00 +4HE C3A CMA H25 109.572 1.50 +4HE C3A CMA H26 109.572 1.50 +4HE C3A CMA H27 109.572 1.50 +4HE H25 CMA H26 109.322 1.87 +4HE H25 CMA H27 109.322 1.87 +4HE H26 CMA H27 109.322 1.87 +4HE CAA C2A C3A 125.990 1.50 +4HE CAA C2A C1A 125.377 3.00 +4HE C3A C2A C1A 108.632 3.00 +4HE C2A CAA CBA 113.932 3.00 +4HE C2A CAA H28 109.001 1.50 +4HE C2A CAA H29 109.001 1.50 +4HE CBA CAA H28 108.631 1.50 +4HE CBA CAA H29 108.631 1.50 +4HE H28 CAA H29 107.419 2.31 +4HE CAA CBA CGA 114.716 3.00 +4HE CAA CBA H30 108.790 1.50 +4HE CAA CBA H31 108.790 1.50 +4HE CGA CBA H30 108.586 1.50 +4HE CGA CBA H31 108.586 1.50 +4HE H30 CBA H31 107.505 1.50 +4HE CBA CGA O2A 117.968 3.00 +4HE CBA CGA O1A 117.968 3.00 +4HE O2A CGA O1A 124.063 1.82 +4HE C2 C1 C6 120.048 3.00 +4HE C3 C2 C1 120.048 1.50 +4HE C3 C2 H33 119.278 1.50 +4HE C1 C2 H33 120.674 1.50 +4HE C4 C3 C2 119.272 1.50 +4HE C4 C3 H34 120.307 1.50 +4HE C2 C3 H34 120.421 1.50 +4HE CL1 C4 C3 119.344 1.50 +4HE CL1 C4 C5 119.344 1.50 +4HE C3 C4 C5 121.312 1.50 +4HE C4 C5 C6 119.272 1.50 +4HE C4 C5 H35 120.307 1.50 +4HE C6 C5 H35 120.421 1.50 +4HE C5 C6 C1 120.048 1.50 +4HE C5 C6 H36 119.278 1.50 +4HE C1 C6 H36 120.674 1.50 +4HE NA FE ND 89.93 5.67 +4HE NA FE C1 90.52 3.75 +4HE NA FE NB 89.93 5.67 +4HE NA FE NC 175.1 7.51 +4HE ND FE C1 90.52 3.75 +4HE ND FE NB 175.1 7.51 +4HE ND FE NC 89.93 5.67 +4HE C1 FE NB 90.52 3.75 +4HE C1 FE NC 90.52 3.75 +4HE NB FE NC 89.93 5.67 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +4HE const_0 CHD C1D ND C4D 180.000 0.0 1 +4HE sp2_sp2_1 C2D C1D CHD C4C 180.000 5.0 2 +4HE sp2_sp2_2 NC C4C CHD C1D 0.000 5.0 2 +4HE const_1 CHC C4B NB C1B 180.000 0.0 1 +4HE const_2 CHB C1B NB C4B 180.000 0.0 1 +4HE const_3 CAB C3B C4B CHC 0.000 0.0 1 +4HE sp2_sp2_3 NB C4B CHC C1C 0.000 5.0 2 +4HE sp2_sp2_4 C2B C3B CAB CBB 180.000 5.0 2 +4HE const_4 CMB C2B C3B CAB 0.000 0.0 1 +4HE sp2_sp2_5 C3B CAB CBB H12 180.000 5.0 2 +4HE sp2_sp3_1 C1B C2B CMB H14 150.000 20.0 6 +4HE const_5 CHB C1B C2B CMB 0.000 0.0 1 +4HE sp2_sp3_2 O2D CGD CBD CAD 120.000 20.0 6 +4HE sp2_sp2_6 NB C1B CHB C4A 0.000 5.0 2 +4HE sp2_sp2_7 C3A C4A CHB C1B 180.000 5.0 2 +4HE const_6 CHD C4C NC C1C 180.000 0.0 1 +4HE const_7 CHC C1C NC C4C 180.000 0.0 1 +4HE const_8 CAC C3C C4C CHD 0.000 0.0 1 +4HE sp2_sp2_8 C4C C3C CAC CBC 180.000 5.0 2 +4HE const_9 CMC C2C C3C CAC 0.000 0.0 1 +4HE sp2_sp2_9 C3C CAC CBC H19 180.000 5.0 2 +4HE sp2_sp3_3 C3C C2C CMC H21 150.000 20.0 6 +4HE const_10 CHC C1C C2C CMC 0.000 0.0 1 +4HE sp2_sp2_10 NC C1C CHC C4B 0.000 5.0 2 +4HE const_11 CHA C1A NA C4A 180.000 0.0 1 +4HE const_12 CHB C4A NA C1A 180.000 0.0 1 +4HE const_13 CHA C1A C2A CAA 0.000 0.0 1 +4HE const_14 CMA C3A C4A CHB 0.000 0.0 1 +4HE sp2_sp3_4 C2A C3A CMA H25 150.000 20.0 6 +4HE const_15 CAA C2A C3A CMA 0.000 0.0 1 +4HE sp2_sp3_5 C3A C2A CAA CBA -90.000 20.0 6 +4HE sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +4HE sp2_sp3_6 O2A CGA CBA CAA 120.000 20.0 6 +4HE sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +4HE const_16 C6 C1 C2 C3 0.000 0.0 1 +4HE const_17 C2 C1 C6 C5 0.000 0.0 1 +4HE const_18 C1 C2 C3 C4 0.000 0.0 1 +4HE const_19 C2 C3 C4 CL1 180.000 0.0 1 +4HE const_20 CL1 C4 C5 C6 180.000 0.0 1 +4HE const_21 C4 C5 C6 C1 0.000 0.0 1 +4HE sp2_sp3_7 C2D C3D CAD CBD -90.000 20.0 6 +4HE const_22 CMD C2D C3D CAD 0.000 0.0 1 +4HE const_23 CAD C3D C4D CHA 0.000 0.0 1 +4HE const_24 CHD C1D C2D CMD 0.000 0.0 1 +4HE sp2_sp3_8 C3D C2D CMD H6 150.000 20.0 6 +4HE const_25 CHA C4D ND C1D 180.000 0.0 1 +4HE sp2_sp2_11 C3D C4D CHA C1A 180.000 5.0 2 +4HE sp2_sp2_12 C2A C1A CHA C4D 180.000 5.0 2 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +4HE plan-16 FE 0.060 +4HE plan-16 C1 0.060 +4HE plan-16 C2 0.060 +4HE plan-16 C6 0.060 +4HE plan-17 FE 0.060 +4HE plan-17 NA 0.060 +4HE plan-17 C1A 0.060 +4HE plan-17 C4A 0.060 +4HE plan-18 FE 0.060 +4HE plan-18 ND 0.060 +4HE plan-18 C4D 0.060 +4HE plan-18 C1D 0.060 +4HE plan-19 FE 0.060 +4HE plan-19 NB 0.060 +4HE plan-19 C1B 0.060 +4HE plan-19 C4B 0.060 +4HE plan-20 FE 0.060 +4HE plan-20 NC 0.060 +4HE plan-20 C4C 0.060 +4HE plan-20 C1C 0.060 +4HE plan-1 C1D 0.020 +4HE plan-1 C2D 0.020 +4HE plan-1 C3D 0.020 +4HE plan-1 C4D 0.020 +4HE plan-1 CAD 0.020 +4HE plan-1 CHA 0.020 +4HE plan-1 CHD 0.020 +4HE plan-1 CMD 0.020 +4HE plan-1 ND 0.020 +4HE plan-2 C1B 0.020 +4HE plan-2 C2B 0.020 +4HE plan-2 C3B 0.020 +4HE plan-2 C4B 0.020 +4HE plan-2 CAB 0.020 +4HE plan-2 CHB 0.020 +4HE plan-2 CHC 0.020 +4HE plan-2 CMB 0.020 +4HE plan-2 NB 0.020 +4HE plan-3 C1C 0.020 +4HE plan-3 C2C 0.020 +4HE plan-3 C3C 0.020 +4HE plan-3 C4C 0.020 +4HE plan-3 CAC 0.020 +4HE plan-3 CHC 0.020 +4HE plan-3 CHD 0.020 +4HE plan-3 CMC 0.020 +4HE plan-3 NC 0.020 +4HE plan-4 C1A 0.020 +4HE plan-4 C2A 0.020 +4HE plan-4 C3A 0.020 +4HE plan-4 C4A 0.020 +4HE plan-4 CAA 0.020 +4HE plan-4 CHA 0.020 +4HE plan-4 CHB 0.020 +4HE plan-4 CMA 0.020 +4HE plan-4 NA 0.020 +4HE plan-5 C1 0.020 +4HE plan-5 C2 0.020 +4HE plan-5 C3 0.020 +4HE plan-5 C4 0.020 +4HE plan-5 C5 0.020 +4HE plan-5 C6 0.020 +4HE plan-5 CL1 0.020 +4HE plan-5 H33 0.020 +4HE plan-5 H34 0.020 +4HE plan-5 H35 0.020 +4HE plan-5 H36 0.020 +4HE plan-6 CBD 0.020 +4HE plan-6 CGD 0.020 +4HE plan-6 O1D 0.020 +4HE plan-6 O2D 0.020 +4HE plan-7 C1A 0.020 +4HE plan-7 C4D 0.020 +4HE plan-7 CHA 0.020 +4HE plan-7 H9 0.020 +4HE plan-8 C1D 0.020 +4HE plan-8 C4C 0.020 +4HE plan-8 CHD 0.020 +4HE plan-8 H10 0.020 +4HE plan-9 C3B 0.020 +4HE plan-9 CAB 0.020 +4HE plan-9 CBB 0.020 +4HE plan-9 H11 0.020 +4HE plan-10 CAB 0.020 +4HE plan-10 CBB 0.020 +4HE plan-10 H12 0.020 +4HE plan-10 H13 0.020 +4HE plan-11 C1B 0.020 +4HE plan-11 C4A 0.020 +4HE plan-11 CHB 0.020 +4HE plan-11 H17 0.020 +4HE plan-12 C3C 0.020 +4HE plan-12 CAC 0.020 +4HE plan-12 CBC 0.020 +4HE plan-12 H18 0.020 +4HE plan-13 CAC 0.020 +4HE plan-13 CBC 0.020 +4HE plan-13 H19 0.020 +4HE plan-13 H20 0.020 +4HE plan-14 C1C 0.020 +4HE plan-14 C4B 0.020 +4HE plan-14 CHC 0.020 +4HE plan-14 H24 0.020 +4HE plan-15 CBA 0.020 +4HE plan-15 CGA 0.020 +4HE plan-15 O1A 0.020 +4HE plan-15 O2A 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +4HE ring-1 C3D YES +4HE ring-1 C2D YES +4HE ring-1 C4D YES +4HE ring-1 ND YES +4HE ring-1 C1D YES +4HE ring-2 NB YES +4HE ring-2 C4B YES +4HE ring-2 C3B YES +4HE ring-2 C2B YES +4HE ring-2 C1B YES +4HE ring-3 NC YES +4HE ring-3 C4C YES +4HE ring-3 C3C YES +4HE ring-3 C2C YES +4HE ring-3 C1C YES +4HE ring-4 NA YES +4HE ring-4 C1A YES +4HE ring-4 C4A YES +4HE ring-4 C3A YES +4HE ring-4 C2A YES +4HE ring-5 C1 YES +4HE ring-5 C2 YES +4HE ring-5 C3 YES +4HE ring-5 C4 YES +4HE ring-5 C5 YES +4HE ring-5 C6 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +4HE acedrg 311 'dictionary generator' +4HE 'acedrg_database' 12 'data source' +4HE rdkit 2019.09.1 'Chemoinformatics tool' +4HE servalcat 0.4.93 'optimization tool' +4HE metalCoord 0.1.63 'metal coordination analysis' diff --git a/4/4IR.cif b/4/4IR.cif new file mode 100644 index 000000000..240d83596 --- /dev/null +++ b/4/4IR.cif @@ -0,0 +1,635 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +4IR 4IR . NON-POLYMER 82 40 . + +data_comp_4IR +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +4IR IR1 IR1 IR IR 2.00 29.041 26.188 -16.142 +4IR CL1 CL1 CL CL -1 28.756 28.576 -15.954 +4IR C1 C1 C CR5 0 15.398 29.545 -8.480 +4IR N1 N1 N NH1 0 16.414 29.714 -7.615 +4IR O1 O1 O O 0 14.196 29.729 -8.237 +4IR S1 S1 S S2 0 17.775 26.734 -8.375 +4IR C2 C2 C CH1 0 17.706 29.385 -8.177 +4IR N2 N2 N NH1 0 15.915 29.149 -9.657 +4IR O2 O2 O O 0 19.109 25.474 -15.215 +4IR S2 S2 S S3 0 25.963 26.937 -15.288 +4IR C3 C3 C CH2 0 18.362 28.180 -7.503 +4IR N3 N3 N NH1 0 20.738 24.198 -14.240 +4IR O3 O3 O O 0 25.968 27.276 -16.681 +4IR C4 C4 C CH1 0 17.359 29.033 -9.648 +4IR N4 N4 N N31 1 27.198 25.913 -15.044 +4IR O4 O4 O O 0 26.062 28.000 -14.328 +4IR C5 C5 C CH1 0 17.946 27.610 -9.961 +4IR N5 N5 N N32 1 29.864 26.460 -14.194 +4IR C6 C6 C CH2 0 17.347 26.806 -11.119 +4IR C7 C7 C CH2 0 18.157 25.600 -11.612 +4IR C8 C8 C CH2 0 17.505 24.813 -12.765 +4IR C9 C9 C CH2 0 18.413 23.872 -13.560 +4IR C10 C10 C C 0 19.439 24.572 -14.435 +4IR C11 C11 C CR6 0 21.958 24.888 -14.481 +4IR C12 C12 C CR16 0 22.042 26.265 -14.685 +4IR C13 C13 C CR16 0 23.259 26.871 -14.917 +4IR C14 C14 C CR16 0 23.128 24.134 -14.552 +4IR C15 C15 C CR16 0 24.344 24.737 -14.794 +4IR C16 C16 C CR6 0 24.417 26.112 -14.973 +4IR C17 C17 C CR5 0 30.685 26.076 -17.546 +4IR C18 C18 C CR5 0 30.567 24.832 -16.845 +4IR C19 C19 C CR5 0 29.280 24.280 -17.136 +4IR C20 C20 C CR5 -1 28.599 25.183 -18.013 +4IR C21 C21 C CR5 0 29.467 26.290 -18.266 +4IR C22 C22 C CH3 0 31.868 27.007 -17.522 +4IR C23 C23 C CH3 0 31.605 24.179 -15.972 +4IR C24 C24 C CH3 0 28.762 22.961 -16.626 +4IR C25 C25 C CH3 0 27.224 24.985 -18.594 +4IR C26 C26 C CH3 0 29.111 27.460 -19.144 +4IR C27 C27 C CH2 0 27.656 25.594 -13.681 +4IR C28 C28 C CH2 0 28.767 26.504 -13.235 +4IR HN1 HN1 H H 0 16.290 29.993 -6.808 +4IR H2 H2 H H 0 18.303 30.171 -8.139 +4IR HN2 HN2 H H 0 15.413 28.998 -10.342 +4IR H3 H3 H H 0 19.348 28.244 -7.563 +4IR H3A H3A H H 0 18.105 28.136 -6.548 +4IR HN3 HN3 H H 0 20.856 23.378 -13.932 +4IR H4 H4 H H 0 17.748 29.702 -10.260 +4IR HN4 HN4 H H 0 27.062 25.207 -15.492 +4IR H5 H5 H H 0 18.924 27.722 -10.142 +4IR HN5 HN5 H H 0 30.339 27.201 -14.142 +4IR HN5A HN5A H H 0 30.400 25.807 -13.961 +4IR H6 H6 H H 0 17.213 27.414 -11.878 +4IR H6A H6A H H 0 16.461 26.489 -10.842 +4IR H7 H7 H H 0 18.301 24.984 -10.861 +4IR H7A H7A H H 0 19.042 25.913 -11.904 +4IR H8 H8 H H 0 17.105 25.455 -13.394 +4IR H8A H8A H H 0 16.767 24.286 -12.389 +4IR H9 H9 H H 0 17.851 23.308 -14.133 +4IR H9A H9A H H 0 18.874 23.278 -12.929 +4IR H12 H12 H H 0 21.268 26.791 -14.637 +4IR H13 H13 H H 0 23.301 27.799 -15.040 +4IR H14 H14 H H 0 23.090 23.203 -14.428 +4IR H15 H15 H H 0 25.118 24.214 -14.829 +4IR H22 H22 H H 0 31.985 27.415 -18.395 +4IR H22A H22A H H 0 32.675 26.518 -17.298 +4IR H22B H22B H H 0 31.721 27.702 -16.860 +4IR H23 H23 H H 0 31.183 23.787 -15.191 +4IR H23A H23A H H 0 32.255 24.834 -15.674 +4IR H23B H23B H H 0 32.060 23.483 -16.474 +4IR H24 H24 H H 0 27.792 22.959 -16.623 +4IR H24A H24A H H 0 29.071 22.810 -15.718 +4IR H24B H24B H H 0 29.082 22.244 -17.197 +4IR H25 H25 H H 0 26.822 25.840 -18.810 +4IR H25A H25A H H 0 26.654 24.533 -17.952 +4IR H25B H25B H H 0 27.286 24.447 -19.400 +4IR H26 H26 H H 0 28.820 27.138 -20.013 +4IR H26A H26A H H 0 29.879 28.039 -19.267 +4IR H26B H26B H H 0 28.391 27.966 -18.737 +4IR H27 H27 H H 0 27.976 24.669 -13.657 +4IR H27A H27A H H 0 26.907 25.679 -13.056 +4IR H28 H28 H H 0 28.425 27.422 -13.160 +4IR H28A H28A H H 0 29.086 26.216 -12.351 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +4IR CL1 Cl +4IR C1 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +4IR N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +4IR O1 O(C[5]N[5]2) +4IR S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +4IR C2 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +4IR N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +4IR O2 O(CCN) +4IR S2 S(C[6a]C[6a]2)(NCH)(O)2 +4IR C3 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +4IR N3 N(C[6a]C[6a]2)(CCO)(H) +4IR O3 O(SC[6a]NO) +4IR C4 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +4IR N4 N(SC[6a]OO)(CCHH)(H) +4IR O4 O(SC[6a]NO) +4IR C5 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +4IR N5 N(CCHH)(H)2 +4IR C6 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +4IR C7 C(CC[5]HH)(CCHH)(H)2 +4IR C8 C(CCHH)2(H)2 +4IR C9 C(CCHH)(CNO)(H)2 +4IR C10 C(NC[6a]H)(CCHH)(O) +4IR C11 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|H<1>} +4IR C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|S<4>} +4IR C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +4IR C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|S<4>} +4IR C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +4IR C16 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +4IR C17 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +4IR C18 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +4IR C19 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +4IR C20 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +4IR C21 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +4IR C22 C(C[5a]C[5a]2)(H)3 +4IR C23 C(C[5a]C[5a]2)(H)3 +4IR C24 C(C[5a]C[5a]2)(H)3 +4IR C25 C(C[5a]C[5a]2)(H)3 +4IR C26 C(C[5a]C[5a]2)(H)3 +4IR C27 C(CHHN)(NHS)(H)2 +4IR C28 C(CHHN)(NHH)(H)2 +4IR HN1 H(N[5]C[5,5]C[5]) +4IR H2 H(C[5,5]C[5,5]C[5]N[5]) +4IR HN2 H(N[5]C[5,5]C[5]) +4IR H3 H(C[5]C[5,5]S[5]H) +4IR H3A H(C[5]C[5,5]S[5]H) +4IR HN3 H(NC[6a]C) +4IR H4 H(C[5,5]C[5,5]C[5]N[5]) +4IR HN4 H(NCS) +4IR H5 H(C[5]C[5,5]S[5]C) +4IR HN5 H(NCH) +4IR HN5A H(NCH) +4IR H6 H(CC[5]CH) +4IR H6A H(CC[5]CH) +4IR H7 H(CCCH) +4IR H7A H(CCCH) +4IR H8 H(CCCH) +4IR H8A H(CCCH) +4IR H9 H(CCCH) +4IR H9A H(CCCH) +4IR H12 H(C[6a]C[6a]2) +4IR H13 H(C[6a]C[6a]2) +4IR H14 H(C[6a]C[6a]2) +4IR H15 H(C[6a]C[6a]2) +4IR H22 H(CC[5a]HH) +4IR H22A H(CC[5a]HH) +4IR H22B H(CC[5a]HH) +4IR H23 H(CC[5a]HH) +4IR H23A H(CC[5a]HH) +4IR H23B H(CC[5a]HH) +4IR H24 H(CC[5a]HH) +4IR H24A H(CC[5a]HH) +4IR H24B H(CC[5a]HH) +4IR H25 H(CC[5a]HH) +4IR H25A H(CC[5a]HH) +4IR H25B H(CC[5a]HH) +4IR H26 H(CC[5a]HH) +4IR H26A H(CC[5a]HH) +4IR H26B H(CC[5a]HH) +4IR H27 H(CCHN) +4IR H27A H(CCHN) +4IR H28 H(CCHN) +4IR H28A H(CCHN) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +4IR IR1 CL1 SINGLE n 2.41 0.02 2.41 0.02 +4IR IR1 N4 SINGLE n 2.11 0.03 2.11 0.03 +4IR IR1 N5 SINGLE n 2.11 0.03 2.11 0.03 +4IR IR1 C21 SINGLE n 2.17 0.02 2.17 0.02 +4IR IR1 C17 SINGLE n 2.17 0.02 2.17 0.02 +4IR IR1 C18 SINGLE n 2.16 0.02 2.16 0.02 +4IR IR1 C19 SINGLE n 2.16 0.02 2.16 0.02 +4IR IR1 C20 SINGLE n 2.17 0.02 2.17 0.02 +4IR C1 N1 SINGLE n 1.346 0.0100 1.346 0.0100 +4IR C1 O1 DOUBLE n 1.240 0.0100 1.240 0.0100 +4IR C1 N2 SINGLE n 1.346 0.0100 1.346 0.0100 +4IR N1 C2 SINGLE n 1.447 0.0100 1.447 0.0100 +4IR S1 C3 SINGLE n 1.787 0.0200 1.787 0.0200 +4IR S1 C5 SINGLE n 1.818 0.0148 1.818 0.0148 +4IR C2 C3 SINGLE n 1.529 0.0100 1.529 0.0100 +4IR C2 C4 SINGLE n 1.547 0.0194 1.547 0.0194 +4IR N2 C4 SINGLE n 1.446 0.0100 1.446 0.0100 +4IR O2 C10 DOUBLE n 1.234 0.0150 1.234 0.0150 +4IR S2 O3 DOUBLE n 1.435 0.0100 1.435 0.0100 +4IR S2 N4 SINGLE n 1.613 0.0103 1.613 0.0103 +4IR S2 O4 DOUBLE n 1.435 0.0100 1.435 0.0100 +4IR S2 C16 SINGLE n 1.775 0.0100 1.775 0.0100 +4IR N3 C10 SINGLE n 1.352 0.0131 1.352 0.0131 +4IR N3 C11 SINGLE n 1.414 0.0100 1.414 0.0100 +4IR C4 C5 SINGLE n 1.556 0.0200 1.556 0.0200 +4IR N4 C27 SINGLE n 1.470 0.0100 1.470 0.0100 +4IR C5 C6 SINGLE n 1.519 0.0178 1.519 0.0178 +4IR N5 C28 SINGLE n 1.467 0.0200 1.467 0.0200 +4IR C6 C7 SINGLE n 1.530 0.0100 1.530 0.0100 +4IR C7 C8 SINGLE n 1.521 0.0200 1.521 0.0200 +4IR C8 C9 SINGLE n 1.517 0.0200 1.517 0.0200 +4IR C9 C10 SINGLE n 1.513 0.0100 1.513 0.0100 +4IR C11 C12 DOUBLE y 1.391 0.0100 1.391 0.0100 +4IR C11 C14 SINGLE y 1.391 0.0100 1.391 0.0100 +4IR C12 C13 SINGLE y 1.379 0.0100 1.379 0.0100 +4IR C13 C16 DOUBLE y 1.387 0.0100 1.387 0.0100 +4IR C14 C15 DOUBLE y 1.379 0.0100 1.379 0.0100 +4IR C15 C16 SINGLE y 1.387 0.0100 1.387 0.0100 +4IR C17 C18 SINGLE y 1.404 0.0200 1.404 0.0200 +4IR C17 C21 DOUBLE y 1.404 0.0200 1.404 0.0200 +4IR C17 C22 SINGLE n 1.500 0.0100 1.500 0.0100 +4IR C18 C19 DOUBLE y 1.404 0.0200 1.404 0.0200 +4IR C18 C23 SINGLE n 1.500 0.0100 1.500 0.0100 +4IR C19 C20 SINGLE y 1.404 0.0200 1.404 0.0200 +4IR C19 C24 SINGLE n 1.500 0.0100 1.500 0.0100 +4IR C20 C21 SINGLE y 1.404 0.0200 1.404 0.0200 +4IR C20 C25 SINGLE n 1.500 0.0100 1.500 0.0100 +4IR C21 C26 SINGLE n 1.500 0.0100 1.500 0.0100 +4IR C27 C28 SINGLE n 1.508 0.0200 1.508 0.0200 +4IR N1 HN1 SINGLE n 1.013 0.0120 0.863 0.0172 +4IR C2 H2 SINGLE n 1.092 0.0100 0.987 0.0184 +4IR N2 HN2 SINGLE n 1.013 0.0120 0.863 0.0172 +4IR C3 H3 SINGLE n 1.092 0.0100 0.990 0.0100 +4IR C3 H3A SINGLE n 1.092 0.0100 0.990 0.0100 +4IR N3 HN3 SINGLE n 1.013 0.0120 0.879 0.0200 +4IR C4 H4 SINGLE n 1.092 0.0100 0.987 0.0184 +4IR N4 HN4 SINGLE n 1.018 0.0520 0.857 0.0200 +4IR C5 H5 SINGLE n 1.092 0.0100 1.000 0.0100 +4IR N5 HN5 SINGLE n 1.018 0.0520 0.881 0.0200 +4IR N5 HN5A SINGLE n 1.018 0.0520 0.881 0.0200 +4IR C6 H6 SINGLE n 1.092 0.0100 0.980 0.0163 +4IR C6 H6A SINGLE n 1.092 0.0100 0.980 0.0163 +4IR C7 H7 SINGLE n 1.092 0.0100 0.982 0.0163 +4IR C7 H7A SINGLE n 1.092 0.0100 0.982 0.0163 +4IR C8 H8 SINGLE n 1.092 0.0100 0.982 0.0161 +4IR C8 H8A SINGLE n 1.092 0.0100 0.982 0.0161 +4IR C9 H9 SINGLE n 1.092 0.0100 0.981 0.0172 +4IR C9 H9A SINGLE n 1.092 0.0100 0.981 0.0172 +4IR C12 H12 SINGLE n 1.085 0.0150 0.940 0.0200 +4IR C13 H13 SINGLE n 1.085 0.0150 0.937 0.0168 +4IR C14 H14 SINGLE n 1.085 0.0150 0.940 0.0200 +4IR C15 H15 SINGLE n 1.085 0.0150 0.937 0.0168 +4IR C22 H22 SINGLE n 1.092 0.0100 0.971 0.0135 +4IR C22 H22A SINGLE n 1.092 0.0100 0.971 0.0135 +4IR C22 H22B SINGLE n 1.092 0.0100 0.971 0.0135 +4IR C23 H23 SINGLE n 1.092 0.0100 0.971 0.0135 +4IR C23 H23A SINGLE n 1.092 0.0100 0.971 0.0135 +4IR C23 H23B SINGLE n 1.092 0.0100 0.971 0.0135 +4IR C24 H24 SINGLE n 1.092 0.0100 0.971 0.0135 +4IR C24 H24A SINGLE n 1.092 0.0100 0.971 0.0135 +4IR C24 H24B SINGLE n 1.092 0.0100 0.971 0.0135 +4IR C25 H25 SINGLE n 1.092 0.0100 0.971 0.0135 +4IR C25 H25A SINGLE n 1.092 0.0100 0.971 0.0135 +4IR C25 H25B SINGLE n 1.092 0.0100 0.971 0.0135 +4IR C26 H26 SINGLE n 1.092 0.0100 0.971 0.0135 +4IR C26 H26A SINGLE n 1.092 0.0100 0.971 0.0135 +4IR C26 H26B SINGLE n 1.092 0.0100 0.971 0.0135 +4IR C27 H27 SINGLE n 1.092 0.0100 0.979 0.0178 +4IR C27 H27A SINGLE n 1.092 0.0100 0.979 0.0178 +4IR C28 H28 SINGLE n 1.092 0.0100 0.983 0.0200 +4IR C28 H28A SINGLE n 1.092 0.0100 0.983 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +4IR IR1 N4 S2 109.47 5.0 +4IR IR1 N4 C27 109.47 5.0 +4IR IR1 N4 HN4 109.47 5.0 +4IR IR1 N5 C28 109.47 5.0 +4IR IR1 N5 HN5 109.47 5.0 +4IR IR1 N5 HN5A 109.47 5.0 +4IR N1 C1 O1 125.896 1.55 +4IR N1 C1 N2 108.208 1.50 +4IR O1 C1 N2 125.896 1.55 +4IR C1 N1 C2 113.758 1.58 +4IR C1 N1 HN1 121.984 3.00 +4IR C2 N1 HN1 124.258 3.00 +4IR C3 S1 C5 89.912 3.00 +4IR N1 C2 C3 114.000 3.00 +4IR N1 C2 C4 102.833 1.50 +4IR N1 C2 H2 110.185 1.50 +4IR C3 C2 C4 108.476 3.00 +4IR C3 C2 H2 110.608 1.50 +4IR C4 C2 H2 110.728 1.50 +4IR C1 N2 C4 113.758 1.58 +4IR C1 N2 HN2 121.984 3.00 +4IR C4 N2 HN2 124.258 3.00 +4IR O3 S2 N4 107.029 1.74 +4IR O3 S2 O4 119.639 1.50 +4IR O3 S2 C16 107.904 1.50 +4IR N4 S2 O4 107.029 1.74 +4IR N4 S2 C16 107.483 1.65 +4IR O4 S2 C16 107.904 1.50 +4IR S1 C3 C2 106.405 3.00 +4IR S1 C3 H3 110.460 1.50 +4IR S1 C3 H3A 110.460 1.50 +4IR C2 C3 H3 110.391 1.50 +4IR C2 C3 H3A 110.391 1.50 +4IR H3 C3 H3A 108.555 1.50 +4IR C10 N3 C11 127.435 2.24 +4IR C10 N3 HN3 116.528 2.57 +4IR C11 N3 HN3 116.038 3.00 +4IR C2 C4 N2 102.833 1.50 +4IR C2 C4 C5 108.461 1.50 +4IR C2 C4 H4 110.728 1.50 +4IR N2 C4 C5 114.000 3.00 +4IR N2 C4 H4 110.185 1.50 +4IR C5 C4 H4 110.742 1.50 +4IR S2 N4 C27 120.169 3.00 +4IR S2 N4 HN4 114.009 3.00 +4IR C27 N4 HN4 115.468 3.00 +4IR S1 C5 C4 104.439 3.00 +4IR S1 C5 C6 112.468 3.00 +4IR S1 C5 H5 107.905 1.50 +4IR C4 C5 C6 115.638 3.00 +4IR C4 C5 H5 108.008 1.50 +4IR C6 C5 H5 107.958 1.50 +4IR C28 N5 HN5 110.354 3.00 +4IR C28 N5 HN5A 110.354 3.00 +4IR HN5 N5 HN5A 108.079 3.00 +4IR C5 C6 C7 114.367 3.00 +4IR C5 C6 H6 108.636 1.50 +4IR C5 C6 H6A 108.636 1.50 +4IR C7 C6 H6 108.645 1.50 +4IR C7 C6 H6A 108.645 1.50 +4IR H6 C6 H6A 107.591 1.50 +4IR C6 C7 C8 112.579 3.00 +4IR C6 C7 H7 109.093 1.50 +4IR C6 C7 H7A 109.093 1.50 +4IR C8 C7 H7 108.661 1.50 +4IR C8 C7 H7A 108.661 1.50 +4IR H7 C7 H7A 107.572 1.94 +4IR C7 C8 C9 113.986 3.00 +4IR C7 C8 H8 108.606 1.80 +4IR C7 C8 H8A 108.606 1.80 +4IR C9 C8 H8 108.843 1.50 +4IR C9 C8 H8A 108.843 1.50 +4IR H8 C8 H8A 107.566 1.82 +4IR C8 C9 C10 113.762 2.73 +4IR C8 C9 H9 108.951 1.50 +4IR C8 C9 H9A 108.951 1.50 +4IR C10 C9 H9 108.881 1.50 +4IR C10 C9 H9A 108.881 1.50 +4IR H9 C9 H9A 107.827 1.56 +4IR O2 C10 N3 123.016 1.50 +4IR O2 C10 C9 122.344 1.50 +4IR N3 C10 C9 114.640 1.50 +4IR N3 C11 C12 120.345 3.00 +4IR N3 C11 C14 120.345 3.00 +4IR C12 C11 C14 119.310 1.50 +4IR C11 C12 C13 120.222 1.50 +4IR C11 C12 H12 119.778 1.50 +4IR C13 C12 H12 120.000 1.50 +4IR C12 C13 C16 119.906 1.50 +4IR C12 C13 H13 119.946 1.50 +4IR C16 C13 H13 120.147 1.50 +4IR C11 C14 C15 120.222 1.50 +4IR C11 C14 H14 119.778 1.50 +4IR C15 C14 H14 120.000 1.50 +4IR C14 C15 C16 119.906 1.50 +4IR C14 C15 H15 119.946 1.50 +4IR C16 C15 H15 120.147 1.50 +4IR S2 C16 C13 119.783 1.50 +4IR S2 C16 C15 119.783 1.50 +4IR C13 C16 C15 120.434 1.50 +4IR C18 C17 C21 108.000 1.50 +4IR C18 C17 C22 126.000 3.00 +4IR C21 C17 C22 126.000 3.00 +4IR C17 C18 C19 108.000 1.50 +4IR C17 C18 C23 126.000 3.00 +4IR C19 C18 C23 126.000 3.00 +4IR C18 C19 C20 108.000 1.50 +4IR C18 C19 C24 126.000 3.00 +4IR C20 C19 C24 126.000 3.00 +4IR C19 C20 C21 108.000 1.50 +4IR C19 C20 C25 126.000 3.00 +4IR C21 C20 C25 126.000 3.00 +4IR C17 C21 C20 108.000 1.50 +4IR C17 C21 C26 126.000 3.00 +4IR C20 C21 C26 126.000 3.00 +4IR C17 C22 H22 109.590 1.50 +4IR C17 C22 H22A 109.590 1.50 +4IR C17 C22 H22B 109.590 1.50 +4IR H22 C22 H22A 109.322 1.87 +4IR H22 C22 H22B 109.322 1.87 +4IR H22A C22 H22B 109.322 1.87 +4IR C18 C23 H23 109.590 1.50 +4IR C18 C23 H23A 109.590 1.50 +4IR C18 C23 H23B 109.590 1.50 +4IR H23 C23 H23A 109.322 1.87 +4IR H23 C23 H23B 109.322 1.87 +4IR H23A C23 H23B 109.322 1.87 +4IR C19 C24 H24 109.590 1.50 +4IR C19 C24 H24A 109.590 1.50 +4IR C19 C24 H24B 109.590 1.50 +4IR H24 C24 H24A 109.322 1.87 +4IR H24 C24 H24B 109.322 1.87 +4IR H24A C24 H24B 109.322 1.87 +4IR C20 C25 H25 109.590 1.50 +4IR C20 C25 H25A 109.590 1.50 +4IR C20 C25 H25B 109.590 1.50 +4IR H25 C25 H25A 109.322 1.87 +4IR H25 C25 H25B 109.322 1.87 +4IR H25A C25 H25B 109.322 1.87 +4IR C21 C26 H26 109.590 1.50 +4IR C21 C26 H26A 109.590 1.50 +4IR C21 C26 H26B 109.590 1.50 +4IR H26 C26 H26A 109.322 1.87 +4IR H26 C26 H26B 109.322 1.87 +4IR H26A C26 H26B 109.322 1.87 +4IR N4 C27 C28 112.327 1.97 +4IR N4 C27 H27 109.432 1.50 +4IR N4 C27 H27A 109.432 1.50 +4IR C28 C27 H27 109.005 1.50 +4IR C28 C27 H27A 109.005 1.50 +4IR H27 C27 H27A 108.601 1.50 +4IR N5 C28 C27 112.347 3.00 +4IR N5 C28 H28 109.017 2.84 +4IR N5 C28 H28A 109.017 2.84 +4IR C27 C28 H28 109.031 1.50 +4IR C27 C28 H28A 109.031 1.50 +4IR H28 C28 H28A 107.773 2.83 +4IR CL1 IR1 N4 86.27 2.64 +4IR CL1 IR1 N5 86.27 2.64 +4IR CL1 IR1 C21 94.52 2.28 +4IR CL1 IR1 C17 111.17 12.52 +4IR CL1 IR1 C18 145.97 12.67 +4IR CL1 IR1 C19 145.97 12.67 +4IR CL1 IR1 C20 111.17 12.52 +4IR N4 IR1 N5 78.26 4.59 +4IR N4 IR1 C21 140.73 14.89 +4IR N4 IR1 C17 157.13 8.39 +4IR N4 IR1 C18 126.13 14.11 +4IR N4 IR1 C19 101.72 5.35 +4IR N4 IR1 C20 108.37 9.0 +4IR N5 IR1 C21 140.73 14.89 +4IR N5 IR1 C17 108.37 9.0 +4IR N5 IR1 C18 101.72 5.35 +4IR N5 IR1 C19 126.13 14.11 +4IR N5 IR1 C20 157.13 8.39 +4IR C21 IR1 C17 38.6 0.64 +4IR C21 IR1 C18 64.78 0.71 +4IR C21 IR1 C19 64.78 0.71 +4IR C21 IR1 C20 38.6 0.64 +4IR C17 IR1 C18 38.79 0.64 +4IR C17 IR1 C19 64.97 0.79 +4IR C17 IR1 C20 64.86 0.6 +4IR C18 IR1 C19 38.82 0.56 +4IR C18 IR1 C20 64.97 0.79 +4IR C19 IR1 C20 38.79 0.64 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +4IR sp2_sp2_1 O2 C10 N3 C11 0.000 5.0 2 +4IR sp2_sp2_2 C12 C11 N3 C10 180.000 5.0 2 +4IR sp3_sp3_1 C2 C4 C5 C6 60.000 10.0 3 +4IR sp3_sp3_2 C28 C27 N4 S2 180.000 10.0 3 +4IR sp3_sp3_3 S1 C5 C6 C7 180.000 10.0 3 +4IR sp3_sp3_4 C27 C28 N5 HN5 180.000 10.0 3 +4IR sp3_sp3_5 C5 C6 C7 C8 180.000 10.0 3 +4IR sp3_sp3_6 C6 C7 C8 C9 180.000 10.0 3 +4IR sp3_sp3_7 C7 C8 C9 C10 180.000 10.0 3 +4IR sp2_sp2_3 O1 C1 N1 C2 180.000 5.0 1 +4IR sp2_sp2_4 O1 C1 N2 C4 180.000 5.0 1 +4IR sp2_sp3_1 O2 C10 C9 C8 120.000 20.0 6 +4IR const_0 N3 C11 C12 C13 180.000 0.0 1 +4IR const_1 N3 C11 C14 C15 180.000 0.0 1 +4IR const_2 C11 C12 C13 C16 0.000 0.0 1 +4IR const_3 C12 C13 C16 S2 180.000 0.0 1 +4IR const_4 C11 C14 C15 C16 0.000 0.0 1 +4IR const_5 C14 C15 C16 S2 180.000 0.0 1 +4IR const_6 C22 C17 C18 C23 0.000 0.0 1 +4IR const_7 C22 C17 C21 C26 0.000 0.0 1 +4IR sp2_sp3_2 C18 C17 C22 H22 150.000 20.0 6 +4IR const_8 C23 C18 C19 C24 0.000 0.0 1 +4IR sp2_sp3_3 C17 C18 C23 H23 150.000 20.0 6 +4IR sp2_sp3_4 C1 N1 C2 C3 120.000 20.0 6 +4IR const_9 C24 C19 C20 C25 0.000 0.0 1 +4IR sp2_sp3_5 C18 C19 C24 H24 150.000 20.0 6 +4IR const_10 C25 C20 C21 C26 0.000 0.0 1 +4IR sp2_sp3_6 C19 C20 C25 H25 150.000 20.0 6 +4IR sp2_sp3_7 C17 C21 C26 H26 150.000 20.0 6 +4IR sp3_sp3_8 N4 C27 C28 N5 180.000 10.0 3 +4IR sp3_sp3_9 C6 C5 S1 C3 60.000 10.0 3 +4IR sp3_sp3_10 C2 C3 S1 C5 60.000 10.0 3 +4IR sp3_sp3_11 N1 C2 C4 N2 60.000 10.0 3 +4IR sp3_sp3_12 N1 C2 C3 S1 180.000 10.0 3 +4IR sp2_sp3_8 C1 N2 C4 C2 0.000 20.0 6 +4IR sp3_sp3_13 C27 N4 S2 O3 180.000 10.0 3 +4IR sp2_sp3_9 C13 C16 S2 O3 150.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +4IR chir_1 C2 N1 C3 C4 negative +4IR chir_2 S2 O3 O4 N4 both +4IR chir_3 C4 N2 C5 C2 positive +4IR chir_4 N4 S2 C27 HN4 both +4IR chir_5 C5 S1 C4 C6 positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +4IR plan-1 C11 0.020 +4IR plan-1 C12 0.020 +4IR plan-1 C13 0.020 +4IR plan-1 C14 0.020 +4IR plan-1 C15 0.020 +4IR plan-1 C16 0.020 +4IR plan-1 H12 0.020 +4IR plan-1 H13 0.020 +4IR plan-1 H14 0.020 +4IR plan-1 H15 0.020 +4IR plan-1 N3 0.020 +4IR plan-1 S2 0.020 +4IR plan-2 C17 0.020 +4IR plan-2 C18 0.020 +4IR plan-2 C19 0.020 +4IR plan-2 C20 0.020 +4IR plan-2 C21 0.020 +4IR plan-2 C22 0.020 +4IR plan-2 C23 0.020 +4IR plan-2 C24 0.020 +4IR plan-2 C25 0.020 +4IR plan-2 C26 0.020 +4IR plan-3 C1 0.020 +4IR plan-3 N1 0.020 +4IR plan-3 N2 0.020 +4IR plan-3 O1 0.020 +4IR plan-4 C1 0.020 +4IR plan-4 C2 0.020 +4IR plan-4 HN1 0.020 +4IR plan-4 N1 0.020 +4IR plan-5 C1 0.020 +4IR plan-5 C4 0.020 +4IR plan-5 HN2 0.020 +4IR plan-5 N2 0.020 +4IR plan-6 C10 0.020 +4IR plan-6 C11 0.020 +4IR plan-6 HN3 0.020 +4IR plan-6 N3 0.020 +4IR plan-7 C10 0.020 +4IR plan-7 C9 0.020 +4IR plan-7 N3 0.020 +4IR plan-7 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +4IR ring-1 S1 NO +4IR ring-1 C2 NO +4IR ring-1 C3 NO +4IR ring-1 C4 NO +4IR ring-1 C5 NO +4IR ring-2 C1 NO +4IR ring-2 N1 NO +4IR ring-2 C2 NO +4IR ring-2 N2 NO +4IR ring-2 C4 NO +4IR ring-3 C11 YES +4IR ring-3 C12 YES +4IR ring-3 C13 YES +4IR ring-3 C14 YES +4IR ring-3 C15 YES +4IR ring-3 C16 YES +4IR ring-4 C17 YES +4IR ring-4 C18 YES +4IR ring-4 C19 YES +4IR ring-4 C20 YES +4IR ring-4 C21 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +4IR acedrg 311 'dictionary generator' +4IR 'acedrg_database' 12 'data source' +4IR rdkit 2019.09.1 'Chemoinformatics tool' +4IR servalcat 0.4.93 'optimization tool' +4IR metalCoord 0.1.63 'metal coordination analysis' diff --git a/4/4KV.cif b/4/4KV.cif new file mode 100644 index 000000000..9f15d3842 --- /dev/null +++ b/4/4KV.cif @@ -0,0 +1,321 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +4KV 4KV . NON-POLYMER 38 20 . + +data_comp_4KV +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +4KV PT1 PT1 PT PT 1.00 2.334 -0.794 -0.951 +4KV O2 O2 O OH1 0 2.839 1.824 -2.986 +4KV C3 C3 C C 0 -0.184 -0.753 0.402 +4KV C4 C4 C CR6 0 -1.496 -0.173 -0.029 +4KV C5 C5 C CR16 0 -2.004 1.006 0.523 +4KV C6 C6 C CR6 0 -3.206 1.543 0.081 +4KV C7 C7 C CR16 0 -3.904 0.928 -0.946 +4KV C8 C8 C CR16 0 -3.399 -0.219 -1.522 +4KV C10 C10 C CH2 0 0.405 -1.706 4.933 +4KV C12 C12 C CH3 0 1.105 2.669 -1.171 +4KV C13 C13 C CH3 0 0.283 1.115 -3.245 +4KV O1 O1 O OC -1 0.462 -1.415 -0.425 +4KV C1 C1 C C 0 1.625 -0.924 2.304 +4KV C2 C2 C C1 0 0.292 -0.630 1.778 +4KV C9 C9 C CR16 0 -2.200 -0.754 -1.094 +4KV C11 C11 C CH3 0 0.136 -3.177 4.923 +4KV S1 S1 S S1 0 2.938 -0.965 1.262 +4KV S2 S2 S S2 0 1.911 -1.347 3.994 +4KV S3 S3 S S3 1 1.670 1.291 -2.144 +4KV O3 O3 O OH1 0 -3.744 2.679 0.624 +4KV CL1 CL1 CL CL -1 2.587 -2.708 -2.255 +4KV H1 H1 H H 0 2.580 2.501 -3.479 +4KV H2 H2 H H 0 -1.537 1.432 1.225 +4KV H3 H3 H H 0 -4.721 1.293 -1.248 +4KV H4 H4 H H 0 -3.874 -0.634 -2.219 +4KV H5 H5 H H 0 -0.356 -1.232 4.547 +4KV H6 H6 H H 0 0.514 -1.403 5.857 +4KV H7 H7 H H 0 0.348 2.396 -0.645 +4KV H8 H8 H H 0 0.852 3.395 -1.752 +4KV H9 H9 H H 0 1.818 2.954 -0.590 +4KV H10 H10 H H 0 0.418 0.340 -3.800 +4KV H11 H11 H H 0 0.221 1.902 -3.797 +4KV H12 H12 H H 0 -0.525 1.013 -2.736 +4KV H13 H13 H H 0 -0.334 -0.310 2.407 +4KV H14 H14 H H 0 -1.879 -1.545 -1.493 +4KV H15 H15 H H 0 -0.687 -3.359 5.402 +4KV H16 H16 H H 0 0.870 -3.643 5.354 +4KV H17 H17 H H 0 0.053 -3.485 4.007 +4KV H18 H18 H H 0 -3.268 3.019 1.255 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +4KV O2 O(SCC)(H) +4KV C3 C(C[6a]C[6a]2)(CCH)(O) +4KV C4 C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,1|H<1>,1|O<2>} +4KV C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +4KV C6 C[6a](C[6a]C[6a]H)2(OH){1|H<1>,2|C<3>} +4KV C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +4KV C8 C[6a](C[6a]C[6a]H)2(H){1|O<2>,2|C<3>} +4KV C10 C(CH3)(SC)(H)2 +4KV C12 C(SCO)(H)3 +4KV C13 C(SCO)(H)3 +4KV O1 O(CC[6a]C) +4KV C1 C(CCH)(SC)(S) +4KV C2 C(CC[6a]O)(CSS)(H) +4KV C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +4KV C11 C(CHHS)(H)3 +4KV S1 S(CCS) +4KV S2 S(CCHH)(CCS) +4KV S3 S(CH3)2(OH) +4KV O3 O(C[6a]C[6a]2)(H) +4KV CL1 Cl +4KV H1 H(OS) +4KV H2 H(C[6a]C[6a]2) +4KV H3 H(C[6a]C[6a]2) +4KV H4 H(C[6a]C[6a]2) +4KV H5 H(CCHS) +4KV H6 H(CCHS) +4KV H7 H(CHHS) +4KV H8 H(CHHS) +4KV H9 H(CHHS) +4KV H10 H(CHHS) +4KV H11 H(CHHS) +4KV H12 H(CHHS) +4KV H13 H(CCC) +4KV H14 H(C[6a]C[6a]2) +4KV H15 H(CCHH) +4KV H16 H(CCHH) +4KV H17 H(CCHH) +4KV H18 H(OC[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +4KV O1 PT1 SINGLE n 2.05 0.06 2.05 0.06 +4KV PT1 S3 SINGLE n 2.32 0.12 2.32 0.12 +4KV PT1 S1 SINGLE n 2.32 0.12 2.32 0.12 +4KV PT1 CL1 SINGLE n 2.33 0.04 2.33 0.04 +4KV C7 C8 DOUBLE y 1.380 0.0103 1.380 0.0103 +4KV C6 C7 SINGLE y 1.386 0.0100 1.386 0.0100 +4KV C8 C9 SINGLE y 1.382 0.0100 1.382 0.0100 +4KV C6 O3 SINGLE n 1.366 0.0100 1.366 0.0100 +4KV C5 C6 DOUBLE y 1.387 0.0100 1.387 0.0100 +4KV C4 C9 DOUBLE y 1.397 0.0148 1.397 0.0148 +4KV C4 C5 SINGLE y 1.391 0.0115 1.391 0.0115 +4KV C3 C4 SINGLE n 1.489 0.0100 1.489 0.0100 +4KV C3 O1 SINGLE n 1.233 0.0200 1.233 0.0200 +4KV C3 C2 DOUBLE n 1.443 0.0200 1.443 0.0200 +4KV C1 C2 SINGLE n 1.452 0.0200 1.452 0.0200 +4KV C1 S1 DOUBLE n 1.674 0.0190 1.674 0.0190 +4KV C1 S2 SINGLE n 1.755 0.0162 1.755 0.0162 +4KV C12 S3 SINGLE n 1.776 0.0107 1.776 0.0107 +4KV O2 S3 SINGLE n 1.524 0.0200 1.524 0.0200 +4KV C13 S3 SINGLE n 1.776 0.0107 1.776 0.0107 +4KV C10 S2 SINGLE n 1.804 0.0153 1.804 0.0153 +4KV C10 C11 SINGLE n 1.494 0.0200 1.494 0.0200 +4KV O2 H1 SINGLE n 0.972 0.0180 0.875 0.0200 +4KV C5 H2 SINGLE n 1.085 0.0150 0.945 0.0135 +4KV C7 H3 SINGLE n 1.085 0.0150 0.945 0.0200 +4KV C8 H4 SINGLE n 1.085 0.0150 0.940 0.0147 +4KV C10 H5 SINGLE n 1.092 0.0100 0.978 0.0131 +4KV C10 H6 SINGLE n 1.092 0.0100 0.978 0.0131 +4KV C12 H7 SINGLE n 1.092 0.0100 0.963 0.0200 +4KV C12 H8 SINGLE n 1.092 0.0100 0.963 0.0200 +4KV C12 H9 SINGLE n 1.092 0.0100 0.963 0.0200 +4KV C13 H10 SINGLE n 1.092 0.0100 0.963 0.0200 +4KV C13 H11 SINGLE n 1.092 0.0100 0.963 0.0200 +4KV C13 H12 SINGLE n 1.092 0.0100 0.963 0.0200 +4KV C2 H13 SINGLE n 1.085 0.0150 0.945 0.0148 +4KV C9 H14 SINGLE n 1.085 0.0150 0.942 0.0169 +4KV C11 H15 SINGLE n 1.092 0.0100 0.970 0.0143 +4KV C11 H16 SINGLE n 1.092 0.0100 0.970 0.0143 +4KV C11 H17 SINGLE n 1.092 0.0100 0.970 0.0143 +4KV O3 H18 SINGLE n 0.966 0.0059 0.858 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +4KV PT1 O1 C3 109.47 5.0 +4KV PT1 S3 C12 109.47 5.0 +4KV PT1 S3 O2 109.47 5.0 +4KV PT1 S3 C13 109.47 5.0 +4KV PT1 S1 C1 109.47 5.0 +4KV S3 O2 H1 109.882 1.50 +4KV C4 C3 O1 118.730 1.90 +4KV C4 C3 C2 117.564 3.00 +4KV O1 C3 C2 123.705 2.41 +4KV C9 C4 C5 119.182 1.50 +4KV C9 C4 C3 121.551 3.00 +4KV C5 C4 C3 119.267 3.00 +4KV C6 C5 C4 120.480 1.50 +4KV C6 C5 H2 119.853 1.50 +4KV C4 C5 H2 119.666 1.50 +4KV C7 C6 O3 120.240 3.00 +4KV C7 C6 C5 119.892 1.50 +4KV O3 C6 C5 119.868 3.00 +4KV C8 C7 C6 119.471 1.50 +4KV C8 C7 H3 120.375 1.50 +4KV C6 C7 H3 120.154 1.50 +4KV C7 C8 C9 120.536 1.50 +4KV C7 C8 H4 119.592 1.50 +4KV C9 C8 H4 119.872 1.50 +4KV S2 C10 C11 110.127 3.00 +4KV S2 C10 H5 109.622 1.50 +4KV S2 C10 H6 109.622 1.50 +4KV C11 C10 H5 109.399 1.50 +4KV C11 C10 H6 109.399 1.50 +4KV H5 C10 H6 108.192 2.42 +4KV S3 C12 H7 108.783 3.00 +4KV S3 C12 H8 108.783 3.00 +4KV S3 C12 H9 108.783 3.00 +4KV H7 C12 H8 109.591 1.50 +4KV H7 C12 H9 109.591 1.50 +4KV H8 C12 H9 109.591 1.50 +4KV S3 C13 H10 108.783 3.00 +4KV S3 C13 H11 108.783 3.00 +4KV S3 C13 H12 108.783 3.00 +4KV H10 C13 H11 109.591 1.50 +4KV H10 C13 H12 109.591 1.50 +4KV H11 C13 H12 109.591 1.50 +4KV C2 C1 S1 120.638 3.00 +4KV C2 C1 S2 117.273 3.00 +4KV S1 C1 S2 122.089 3.00 +4KV C3 C2 C1 126.906 3.00 +4KV C3 C2 H13 116.767 1.50 +4KV C1 C2 H13 116.327 1.50 +4KV C8 C9 C4 120.439 1.50 +4KV C8 C9 H14 119.767 1.50 +4KV C4 C9 H14 119.794 1.50 +4KV C10 C11 H15 109.479 1.50 +4KV C10 C11 H16 109.479 1.50 +4KV C10 C11 H17 109.479 1.50 +4KV H15 C11 H16 109.433 2.27 +4KV H15 C11 H17 109.433 2.27 +4KV H16 C11 H17 109.433 2.27 +4KV C1 S2 C10 102.278 3.00 +4KV C12 S3 O2 104.503 3.00 +4KV C12 S3 C13 98.755 1.50 +4KV O2 S3 C13 104.503 3.00 +4KV C6 O3 H18 109.970 3.00 +4KV O1 PT1 S3 90.0 5.0 +4KV O1 PT1 S1 90.0 5.0 +4KV O1 PT1 CL1 90.0 5.0 +4KV S3 PT1 S1 120.0 5.0 +4KV S3 PT1 CL1 120.0 5.0 +4KV S1 PT1 CL1 120.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +4KV sp3_sp3_1 H1 O2 S3 C12 -60.000 10.0 3 +4KV sp2_sp2_1 S1 C1 C2 C3 0.000 5.0 2 +4KV sp2_sp2_2 C2 C1 S2 C10 180.000 5.0 2 +4KV sp2_sp2_3 C1 C2 C3 O1 0.000 5.0 2 +4KV sp2_sp2_4 O1 C3 C4 C9 0.000 5.0 2 +4KV const_0 C3 C4 C9 C8 180.000 0.0 1 +4KV const_1 C3 C4 C5 C6 180.000 0.0 1 +4KV const_2 C4 C5 C6 O3 180.000 0.0 1 +4KV sp2_sp2_5 C7 C6 O3 H18 180.000 5.0 2 +4KV const_3 O3 C6 C7 C8 180.000 0.0 1 +4KV const_4 C6 C7 C8 C9 0.000 0.0 1 +4KV const_5 C7 C8 C9 C4 0.000 0.0 1 +4KV sp3_sp3_2 S2 C10 C11 H15 180.000 10.0 3 +4KV sp2_sp3_1 C11 C10 S2 C1 180.000 20.0 3 +4KV sp3_sp3_3 H7 C12 S3 O2 180.000 10.0 3 +4KV sp3_sp3_4 H10 C13 S3 C12 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +4KV chir_1 S3 O2 C12 C13 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +4KV plan-1 C3 0.020 +4KV plan-1 C4 0.020 +4KV plan-1 C5 0.020 +4KV plan-1 C6 0.020 +4KV plan-1 C7 0.020 +4KV plan-1 C8 0.020 +4KV plan-1 C9 0.020 +4KV plan-1 H14 0.020 +4KV plan-1 H2 0.020 +4KV plan-1 H3 0.020 +4KV plan-1 H4 0.020 +4KV plan-1 O3 0.020 +4KV plan-2 C2 0.020 +4KV plan-2 C3 0.020 +4KV plan-2 C4 0.020 +4KV plan-2 O1 0.020 +4KV plan-3 C1 0.020 +4KV plan-3 C2 0.020 +4KV plan-3 S1 0.020 +4KV plan-3 S2 0.020 +4KV plan-4 C1 0.020 +4KV plan-4 C2 0.020 +4KV plan-4 C3 0.020 +4KV plan-4 H13 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +4KV ring-1 C4 YES +4KV ring-1 C5 YES +4KV ring-1 C6 YES +4KV ring-1 C7 YES +4KV ring-1 C8 YES +4KV ring-1 C9 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +4KV acedrg 311 'dictionary generator' +4KV 'acedrg_database' 12 'data source' +4KV rdkit 2019.09.1 'Chemoinformatics tool' +4KV servalcat 0.4.95 'optimization tool' +4KV metalCoord 0.1.63 'metal coordination analysis' diff --git a/4/4SM.cif b/4/4SM.cif index c6ea9e19b..b1338b93f 100644 --- a/4/4SM.cif +++ b/4/4SM.cif @@ -7,35 +7,24 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -4SM 4SM 'TETRATHIOMOLYBDATE ' NON-POLYMER 5 5 . +4SM 4SM TETRATHIOMOLYBDATE NON-POLYMER 4 0 . data_comp_4SM loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -4SM S4 S S1 0.000 0.000 0.000 0.000 -4SM MO1 MO MO 0.000 -2.112 0.000 -0.838 -4SM S1 S S1 -1.000 -3.211 -1.855 -0.121 -4SM S2 S S1 -1.000 -2.026 0.000 -3.108 -4SM S3 S S1 0.000 -3.211 1.855 -0.121 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -4SM S4 n/a MO1 START -4SM MO1 S4 S3 . -4SM S1 MO1 . . -4SM S2 MO1 . . -4SM S3 MO1 . END +4SM S1 S1 S S -2.00 81.229 12.982 41.347 +4SM MO1 MO1 MO MO 0.00 79.956 11.900 42.748 +4SM S2 S2 S S -2.00 78.722 10.473 41.655 +4SM S3 S3 S S -2.00 78.673 13.311 43.804 +4SM S4 S4 S S -2.00 81.201 10.833 44.185 loop_ _chem_comp_bond.comp_id @@ -46,10 +35,21 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -4SM S1 MO1 single 2.225 0.020 2.225 0.020 -4SM S3 MO1 double 2.225 0.020 2.225 0.020 -4SM MO1 S4 double 2.225 0.020 2.225 0.020 -4SM S2 MO1 single 2.225 0.020 2.225 0.020 +4SM S1 MO1 SING 2.18 0.04 2.18 0.04 +4SM MO1 S3 DOUB 2.18 0.04 2.18 0.04 +4SM MO1 S4 DOUB 2.18 0.04 2.18 0.04 +4SM S2 MO1 SING 2.18 0.04 2.18 0.04 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +4SM acedrg 311 'dictionary generator' +4SM 'acedrg_database' 12 'data source' +4SM rdkit 2019.09.1 'Chemoinformatics tool' +4SM metalCoord 0.1.63 'metal coordination analysis' +4SM servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -58,19 +58,9 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -4SM S4 MO1 S1 90.000 3.000 -4SM S4 MO1 S2 90.000 3.000 -4SM S4 MO1 S3 90.000 3.000 -4SM S1 MO1 S2 90.000 3.000 -4SM S1 MO1 S3 90.000 3.000 -4SM S2 MO1 S3 90.000 3.000 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -4SM chir_01 MO1 S4 S1 S2 both +4SM S1 MO1 S2 109.45 2.08 +4SM S1 MO1 S3 109.45 2.08 +4SM S1 MO1 S4 109.45 2.08 +4SM S2 MO1 S3 109.45 2.08 +4SM S2 MO1 S4 109.45 2.08 +4SM S3 MO1 S4 109.45 2.08 diff --git a/4/4WV.cif b/4/4WV.cif new file mode 100644 index 000000000..eb0444944 --- /dev/null +++ b/4/4WV.cif @@ -0,0 +1,179 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +4WV 4WV bis(cyanido-kappaC)(dicarbonyl)-mu-(oxomethylidene)-mu-(oxydimethanethiolate-1kappaS:2kappaS)diiron(2+) NON-POLYMER 19 15 . + +data_comp_4WV +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +4WV FE1 FE1 FE FE 7.00 16.982 6.286 42.030 +4WV FE2 FE2 FE FE 7.00 16.007 4.100 43.411 +4WV O1 O1 O O2 0 16.950 3.484 40.337 +4WV C1 C1 C CH2 0 18.177 3.380 41.039 +4WV C2 C2 C CH2 0 15.626 3.951 40.142 +4WV C3 C3 C C -2 16.034 7.763 41.799 +4WV C4 C4 C C -1 18.374 7.242 42.569 +4WV C5 C5 C C -2 16.286 5.851 43.614 +4WV C6 C6 C C -1 14.389 4.076 44.128 +4WV C7 C7 C C -2 16.708 3.508 44.928 +4WV O7 O7 O O 0 17.190 3.101 45.972 +4WV O5 O5 O O 0 16.470 6.436 44.671 +4WV N6 N6 N NSP 0 13.246 4.058 44.635 +4WV S1 S1 S S1 -1 18.040 4.384 42.532 +4WV S2 S2 S S1 -1 15.211 5.018 41.537 +4WV O3 O3 O O 0 15.381 8.781 41.640 +4WV N4 N4 N NSP 0 19.355 7.917 42.949 +4WV H1 H1 H H 0 18.903 3.716 40.488 +4WV H2 H2 H H 0 18.340 2.455 41.284 +4WV H3 H3 H H 0 15.012 3.200 40.113 +4WV H4 H4 H H 0 15.574 4.461 39.317 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +4WV O1 O(CHHS)2 +4WV C1 C(OC)(H)2(S) +4WV C2 C(OC)(H)2(S) +4WV C3 C(O) +4WV C4 C(N) +4WV C5 C(O) +4WV C6 C(N) +4WV C7 C(O) +4WV O7 O(C) +4WV O5 O(C) +4WV N6 N(C) +4WV S1 S(CHHO) +4WV S2 S(CHHO) +4WV O3 O(C) +4WV N4 N(C) +4WV H1 H(CHOS) +4WV H2 H(CHOS) +4WV H3 H(CHOS) +4WV H4 H(CHOS) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +4WV C3 FE1 SINGLE n 1.77 0.03 1.77 0.03 +4WV C4 FE1 SINGLE n 1.77 0.03 1.77 0.03 +4WV C5 FE2 SINGLE n 1.77 0.03 1.77 0.03 +4WV C5 FE1 SINGLE n 1.77 0.03 1.77 0.03 +4WV C6 FE2 SINGLE n 1.77 0.03 1.77 0.03 +4WV C7 FE2 SINGLE n 1.77 0.03 1.77 0.03 +4WV FE2 S1 SINGLE n 2.23 0.02 2.23 0.02 +4WV FE2 S2 SINGLE n 2.23 0.02 2.23 0.02 +4WV S1 FE1 SINGLE n 2.23 0.02 2.23 0.02 +4WV S2 FE1 SINGLE n 2.23 0.02 2.23 0.02 +4WV O1 C1 SINGLE n 1.425 0.0200 1.425 0.0200 +4WV O1 C2 SINGLE n 1.425 0.0200 1.425 0.0200 +4WV C1 S1 SINGLE n 1.804 0.0166 1.804 0.0166 +4WV C2 S2 SINGLE n 1.804 0.0166 1.804 0.0166 +4WV C3 O3 DOUBLE n 1.220 0.0200 1.220 0.0200 +4WV C4 N4 TRIPLE n 1.250 0.0200 1.250 0.0200 +4WV C5 O5 DOUBLE n 1.220 0.0200 1.220 0.0200 +4WV C6 N6 TRIPLE n 1.250 0.0200 1.250 0.0200 +4WV C7 O7 DOUBLE n 1.220 0.0200 1.220 0.0200 +4WV C1 H1 SINGLE n 1.092 0.0100 0.971 0.0165 +4WV C1 H2 SINGLE n 1.092 0.0100 0.971 0.0165 +4WV C2 H3 SINGLE n 1.092 0.0100 0.971 0.0165 +4WV C2 H4 SINGLE n 1.092 0.0100 0.971 0.0165 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +4WV FE1 C3 O3 180.00 5.0 +4WV FE1 C4 N4 180.00 5.0 +4WV FE1 C5 FE2 120.00 5.0 +4WV FE1 C5 O5 120.00 5.0 +4WV FE1 S1 C1 109.47 5.0 +4WV FE1 S1 FE2 109.47 5.0 +4WV FE1 S2 C2 109.47 5.0 +4WV FE1 S2 FE2 109.47 5.0 +4WV FE2 C5 O5 120.00 5.0 +4WV FE2 C6 N6 180.00 5.0 +4WV FE2 C7 O7 180.00 5.0 +4WV FE2 S1 C1 109.47 5.0 +4WV FE2 S2 C2 109.47 5.0 +4WV C1 O1 C2 163.156 3.00 +4WV O1 C1 S1 109.521 1.65 +4WV O1 C1 H1 109.489 1.50 +4WV O1 C1 H2 109.489 1.50 +4WV S1 C1 H1 109.084 1.50 +4WV S1 C1 H2 109.084 1.50 +4WV H1 C1 H2 109.481 2.11 +4WV O1 C2 S2 109.521 1.65 +4WV O1 C2 H3 109.489 1.50 +4WV O1 C2 H4 109.489 1.50 +4WV S2 C2 H3 109.084 1.50 +4WV S2 C2 H4 109.084 1.50 +4WV H3 C2 H4 109.481 2.11 +4WV C3 FE1 C4 90.0 5.0 +4WV C3 FE1 C5 90.0 5.0 +4WV C3 FE1 S1 180.0 5.0 +4WV C3 FE1 S2 90.0 5.0 +4WV C4 FE1 C5 90.0 5.0 +4WV C4 FE1 S1 90.0 5.0 +4WV C4 FE1 S2 180.0 5.0 +4WV C5 FE1 S1 90.0 5.0 +4WV C5 FE1 S2 90.0 5.0 +4WV S1 FE1 S2 90.0 5.0 +4WV C5 FE2 C6 90.0 5.0 +4WV C5 FE2 C7 90.0 5.0 +4WV C5 FE2 S1 90.0 5.0 +4WV C5 FE2 S2 90.0 5.0 +4WV C6 FE2 C7 90.0 5.0 +4WV C6 FE2 S1 180.0 5.0 +4WV C6 FE2 S2 90.0 5.0 +4WV C7 FE2 S1 90.0 5.0 +4WV C7 FE2 S2 180.0 5.0 +4WV S1 FE2 S2 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +4WV sp3_sp3_1 S1 C1 O1 C2 180.000 10.0 3 +4WV sp3_sp3_2 S2 C2 O1 C1 180.000 10.0 3 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +4WV acedrg 311 'dictionary generator' +4WV 'acedrg_database' 12 'data source' +4WV rdkit 2019.09.1 'Chemoinformatics tool' +4WV servalcat 0.4.93 'optimization tool' +4WV metalCoord 0.1.63 'metal coordination analysis' diff --git a/4/4WW.cif b/4/4WW.cif new file mode 100644 index 000000000..5d4748b9a --- /dev/null +++ b/4/4WW.cif @@ -0,0 +1,190 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +4WW 4WW "bis(cyanido-kappaC)(dicarbonyl)-mu-(oxomethylidene)[mu-propane-1,3-bis(thiolate)-1kappa~2~S~1~,S~3~:2kappa~2~S~1~,S~3~]diiron(2+)" NON-POLYMER 21 15 . + +data_comp_4WW +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +4WW FE2 FE2 FE FE 7.00 12.061 4.430 41.370 +4WW FE1 FE1 FE FE 7.00 13.138 6.618 40.016 +4WW C2 C2 C CH2 0 12.015 4.191 38.085 +4WW C1 C1 C CH2 0 14.318 3.679 39.091 +4WW S1 S1 S S1 -1 14.126 4.697 40.571 +4WW C3 C3 C C -2 12.208 8.088 39.674 +4WW S2 S2 S S1 -1 11.454 5.290 39.405 +4WW O7 O7 O O 0 13.061 3.586 44.059 +4WW C7 C7 C C -2 12.653 3.931 42.962 +4WW C5 C5 C C -2 12.397 6.171 41.578 +4WW O5 O5 O O 0 11.857 6.927 42.371 +4WW C6 C6 C C -1 10.390 4.393 41.960 +4WW N6 N6 N NSP 0 9.212 4.368 42.376 +4WW O3 O3 O O 0 11.568 9.099 39.439 +4WW C4 C4 C C -1 14.451 7.587 40.701 +4WW N4 N4 N NSP 0 15.379 8.272 41.184 +4WW C10 C10 C CH2 0 12.982 3.148 38.610 +4WW H1 H1 H H 0 12.452 4.723 37.397 +4WW H2 H2 H H 0 11.240 3.744 37.702 +4WW H3 H3 H H 0 14.902 2.930 39.301 +4WW H4 H4 H H 0 14.725 4.218 38.389 +4WW H11 H11 H H 0 13.146 2.491 37.899 +4WW H12 H12 H H 0 12.551 2.672 39.354 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +4WW C2 C(CCHH)(H)2(S) +4WW C1 C(CCHH)(H)2(S) +4WW S1 S(CCHH) +4WW C3 C(O) +4WW S2 S(CCHH) +4WW O7 O(C) +4WW C7 C(O) +4WW C5 C(O) +4WW O5 O(C) +4WW C6 C(N) +4WW N6 N(C) +4WW O3 O(C) +4WW C4 C(N) +4WW N4 N(C) +4WW C10 C(CHHS)2(H)2 +4WW H1 H(CCHS) +4WW H2 H(CCHS) +4WW H3 H(CCHS) +4WW H4 H(CCHS) +4WW H11 H(CCCH) +4WW H12 H(CCCH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +4WW S1 FE2 SINGLE n 2.23 0.02 2.23 0.02 +4WW S1 FE1 SINGLE n 2.23 0.02 2.23 0.02 +4WW C3 FE1 SINGLE n 1.77 0.03 1.77 0.03 +4WW S2 FE2 SINGLE n 2.23 0.02 2.23 0.02 +4WW S2 FE1 SINGLE n 2.23 0.02 2.23 0.02 +4WW C7 FE2 SINGLE n 1.77 0.03 1.77 0.03 +4WW FE2 C5 SINGLE n 1.77 0.03 1.77 0.03 +4WW FE2 C6 SINGLE n 1.77 0.03 1.77 0.03 +4WW C5 FE1 SINGLE n 1.77 0.03 1.77 0.03 +4WW FE1 C4 SINGLE n 1.77 0.03 1.77 0.03 +4WW C2 S2 SINGLE n 1.804 0.0166 1.804 0.0166 +4WW C2 C10 SINGLE n 1.503 0.0200 1.503 0.0200 +4WW C1 S1 SINGLE n 1.804 0.0166 1.804 0.0166 +4WW C1 C10 SINGLE n 1.503 0.0200 1.503 0.0200 +4WW C3 O3 DOUBLE n 1.220 0.0200 1.220 0.0200 +4WW O7 C7 DOUBLE n 1.220 0.0200 1.220 0.0200 +4WW C5 O5 DOUBLE n 1.220 0.0200 1.220 0.0200 +4WW C6 N6 TRIPLE n 1.250 0.0200 1.250 0.0200 +4WW C4 N4 TRIPLE n 1.250 0.0200 1.250 0.0200 +4WW C2 H1 SINGLE n 1.092 0.0100 0.973 0.0153 +4WW C2 H2 SINGLE n 1.092 0.0100 0.973 0.0153 +4WW C1 H3 SINGLE n 1.092 0.0100 0.973 0.0153 +4WW C1 H4 SINGLE n 1.092 0.0100 0.973 0.0153 +4WW C10 H11 SINGLE n 1.092 0.0100 0.982 0.0163 +4WW C10 H12 SINGLE n 1.092 0.0100 0.982 0.0163 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +4WW FE2 S1 C1 109.47 5.0 +4WW FE2 S1 FE1 109.47 5.0 +4WW FE2 S2 C2 109.47 5.0 +4WW FE2 S2 FE1 109.47 5.0 +4WW FE2 C7 O7 180.00 5.0 +4WW FE2 C5 O5 120.00 5.0 +4WW FE2 C5 FE1 120.00 5.0 +4WW FE2 C6 N6 180.00 5.0 +4WW FE1 S1 C1 109.47 5.0 +4WW FE1 C3 O3 180.00 5.0 +4WW FE1 S2 C2 109.47 5.0 +4WW FE1 C5 O5 120.00 5.0 +4WW FE1 C4 N4 180.00 5.0 +4WW S2 C2 C10 111.526 2.43 +4WW S2 C2 H1 109.084 1.50 +4WW S2 C2 H2 109.084 1.50 +4WW C10 C2 H1 109.541 1.50 +4WW C10 C2 H2 109.541 1.50 +4WW H1 C2 H2 110.842 3.00 +4WW S1 C1 C10 111.526 2.43 +4WW S1 C1 H3 109.084 1.50 +4WW S1 C1 H4 109.084 1.50 +4WW C10 C1 H3 109.541 1.50 +4WW C10 C1 H4 109.541 1.50 +4WW H3 C1 H4 110.842 3.00 +4WW C2 C10 C1 110.540 3.00 +4WW C2 C10 H11 108.779 1.50 +4WW C2 C10 H12 108.779 1.50 +4WW C1 C10 H11 108.779 1.50 +4WW C1 C10 H12 108.779 1.50 +4WW H11 C10 H12 107.650 1.50 +4WW S1 FE1 C3 180.0 5.0 +4WW S1 FE1 S2 90.0 5.0 +4WW S1 FE1 C5 90.0 5.0 +4WW S1 FE1 C4 90.0 5.0 +4WW C3 FE1 S2 90.0 5.0 +4WW C3 FE1 C5 90.0 5.0 +4WW C3 FE1 C4 90.0 5.0 +4WW S2 FE1 C5 90.0 5.0 +4WW S2 FE1 C4 180.0 5.0 +4WW C5 FE1 C4 90.0 5.0 +4WW S1 FE2 S2 90.0 5.0 +4WW S1 FE2 C7 90.0 5.0 +4WW S1 FE2 C5 90.0 5.0 +4WW S1 FE2 C6 180.0 5.0 +4WW S2 FE2 C7 180.0 5.0 +4WW S2 FE2 C5 90.0 5.0 +4WW S2 FE2 C6 90.0 5.0 +4WW C7 FE2 C5 90.0 5.0 +4WW C7 FE2 C6 90.0 5.0 +4WW C5 FE2 C6 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +4WW sp3_sp3_1 C1 C10 C2 S2 180.000 10.0 3 +4WW sp3_sp3_2 S1 C1 C10 C2 180.000 10.0 3 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +4WW acedrg 311 'dictionary generator' +4WW 'acedrg_database' 12 'data source' +4WW rdkit 2019.09.1 'Chemoinformatics tool' +4WW servalcat 0.4.93 'optimization tool' +4WW metalCoord 0.1.63 'metal coordination analysis' diff --git a/4/4WX.cif b/4/4WX.cif new file mode 100644 index 000000000..842d4f1bc --- /dev/null +++ b/4/4WX.cif @@ -0,0 +1,179 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +4WX 4WX . NON-POLYMER 19 15 . + +data_comp_4WX +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +4WX FE2 FE2 FE FE 7.00 16.265 4.206 43.597 +4WX FE1 FE1 FE FE 7.00 17.239 6.432 42.218 +4WX O7 O7 O O 0 17.430 3.254 46.184 +4WX C7 C7 C C -2 16.955 3.642 45.129 +4WX C5 C5 C C -2 16.527 5.963 43.787 +4WX O5 O5 O O 0 16.638 6.568 44.843 +4WX C6 C6 C C -1 14.639 4.171 44.295 +4WX N6 N6 N NSP 0 13.491 4.146 44.789 +4WX S1 S1 S S1 -1 18.284 4.523 42.705 +4WX S2 S2 S S1 -1 15.526 5.105 41.695 +4WX C3 C3 C C -2 16.269 7.894 41.989 +4WX O3 O3 O O 0 15.600 8.902 41.831 +4WX C4 C4 C C -1 18.602 7.405 42.798 +4WX N4 N4 N NSP 0 19.563 8.092 43.207 +4WX C2 C2 C CH2 0 15.927 4.054 40.283 +4WX S3 S3 S S2 0 16.965 2.691 40.815 +4WX C1 C1 C CH2 0 18.507 3.510 41.228 +4WX H7 H7 H H 0 16.398 4.581 39.617 +4WX H8 H8 H H 0 15.104 3.707 39.901 +4WX H9 H9 H H 0 19.193 2.845 41.399 +4WX H10 H10 H H 0 18.781 4.079 40.490 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +4WX O7 O(C) +4WX C7 C(O) +4WX C5 C(O) +4WX O5 O(C) +4WX C6 C(N) +4WX N6 N(C) +4WX S1 S(CHHS) +4WX S2 S(CHHS) +4WX C3 C(O) +4WX O3 O(C) +4WX C4 C(N) +4WX N4 N(C) +4WX C2 C(SC)(H)2(S) +4WX S3 S(CHHS)2 +4WX C1 C(SC)(H)2(S) +4WX H7 H(CHSS) +4WX H8 H(CHSS) +4WX H9 H(CHSS) +4WX H10 H(CHSS) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +4WX C7 FE2 SINGLE n 1.77 0.03 1.77 0.03 +4WX FE2 C5 SINGLE n 1.77 0.03 1.77 0.03 +4WX FE2 C6 SINGLE n 1.77 0.03 1.77 0.03 +4WX FE2 S1 SINGLE n 2.23 0.02 2.23 0.02 +4WX FE2 S2 SINGLE n 2.23 0.02 2.23 0.02 +4WX C5 FE1 SINGLE n 1.77 0.03 1.77 0.03 +4WX S1 FE1 SINGLE n 2.23 0.02 2.23 0.02 +4WX S2 FE1 SINGLE n 2.23 0.02 2.23 0.02 +4WX FE1 C3 SINGLE n 1.77 0.03 1.77 0.03 +4WX FE1 C4 SINGLE n 1.77 0.03 1.77 0.03 +4WX O7 C7 DOUBLE n 1.220 0.0200 1.220 0.0200 +4WX C5 O5 DOUBLE n 1.220 0.0200 1.220 0.0200 +4WX C6 N6 TRIPLE n 1.250 0.0200 1.250 0.0200 +4WX S1 C1 SINGLE n 1.804 0.0166 1.804 0.0166 +4WX S2 C2 SINGLE n 1.804 0.0166 1.804 0.0166 +4WX C3 O3 DOUBLE n 1.220 0.0200 1.220 0.0200 +4WX C4 N4 TRIPLE n 1.250 0.0200 1.250 0.0200 +4WX C2 S3 SINGLE n 1.793 0.0200 1.793 0.0200 +4WX S3 C1 SINGLE n 1.793 0.0200 1.793 0.0200 +4WX C2 H7 SINGLE n 1.092 0.0100 0.971 0.0165 +4WX C2 H8 SINGLE n 1.092 0.0100 0.971 0.0165 +4WX C1 H9 SINGLE n 1.092 0.0100 0.971 0.0165 +4WX C1 H10 SINGLE n 1.092 0.0100 0.971 0.0165 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +4WX FE2 C7 O7 180.00 5.0 +4WX FE2 C5 O5 120.00 5.0 +4WX FE2 C5 FE1 120.00 5.0 +4WX FE2 C6 N6 180.00 5.0 +4WX FE2 S1 FE1 109.47 5.0 +4WX FE2 S1 C1 109.47 5.0 +4WX FE2 S2 FE1 109.47 5.0 +4WX FE2 S2 C2 109.47 5.0 +4WX FE1 C5 O5 120.00 5.0 +4WX FE1 S1 C1 109.47 5.0 +4WX FE1 S2 C2 109.47 5.0 +4WX FE1 C3 O3 180.00 5.0 +4WX FE1 C4 N4 180.00 5.0 +4WX S2 C2 S3 109.471 3.00 +4WX S2 C2 H7 109.084 1.50 +4WX S2 C2 H8 109.084 1.50 +4WX S3 C2 H7 109.487 1.50 +4WX S3 C2 H8 109.487 1.50 +4WX H7 C2 H8 109.481 2.11 +4WX C2 S3 C1 101.799 3.00 +4WX S1 C1 S3 109.471 3.00 +4WX S1 C1 H9 109.084 1.50 +4WX S1 C1 H10 109.084 1.50 +4WX S3 C1 H9 109.487 1.50 +4WX S3 C1 H10 109.487 1.50 +4WX H9 C1 H10 109.481 2.11 +4WX C5 FE1 S1 90.0 5.0 +4WX C5 FE1 S2 90.0 5.0 +4WX C5 FE1 C3 90.0 5.0 +4WX C5 FE1 C4 90.0 5.0 +4WX S1 FE1 S2 90.0 5.0 +4WX S1 FE1 C3 180.0 5.0 +4WX S1 FE1 C4 90.0 5.0 +4WX S2 FE1 C3 90.0 5.0 +4WX S2 FE1 C4 180.0 5.0 +4WX C3 FE1 C4 90.0 5.0 +4WX C7 FE2 C5 90.0 5.0 +4WX C7 FE2 C6 90.0 5.0 +4WX C7 FE2 S1 90.0 5.0 +4WX C7 FE2 S2 180.0 5.0 +4WX C5 FE2 C6 90.0 5.0 +4WX C5 FE2 S1 90.0 5.0 +4WX C5 FE2 S2 90.0 5.0 +4WX C6 FE2 S1 180.0 5.0 +4WX C6 FE2 S2 90.0 5.0 +4WX S1 FE2 S2 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +4WX sp3_sp3_1 S2 C2 S3 C1 180.000 10.0 3 +4WX sp3_sp3_2 S1 C1 S3 C2 180.000 10.0 3 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +4WX acedrg 311 'dictionary generator' +4WX 'acedrg_database' 12 'data source' +4WX rdkit 2019.09.1 'Chemoinformatics tool' +4WX servalcat 0.4.93 'optimization tool' +4WX metalCoord 0.1.63 'metal coordination analysis' diff --git a/5/50T.cif b/5/50T.cif new file mode 100644 index 000000000..d3c4bcce3 --- /dev/null +++ b/5/50T.cif @@ -0,0 +1,378 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +50T 50T "ADENOSINE-5'-PHOSPHOVANADATE" NON-POLYMER 43 27 . + +data_comp_50T +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +50T VB VB V V 5.00 60.619 4.878 9.932 +50T C2 C2 C CR16 0 60.611 -7.779 10.414 +50T C4 C4 C CR56 0 61.362 -5.910 9.516 +50T C5 C5 C CR56 0 61.968 -6.594 8.478 +50T C6 C6 C CR6 0 61.846 -7.996 8.466 +50T C8 C8 C CR15 0 62.373 -4.534 8.144 +50T N1 N1 N NRD6 0 61.143 -8.568 9.474 +50T O3B O3B O O -1 60.483 5.190 11.536 +50T "O2'" O2' O OH1 0 62.511 -3.560 12.171 +50T O2B O2B O O -1 61.781 5.673 9.089 +50T "O3'" O3' O OH1 0 61.022 -1.296 12.418 +50T "C3'" C3' C CH1 0 61.774 -1.416 11.214 +50T "C4'" C4' C CH1 0 60.853 -1.148 10.008 +50T "C5'" C5' C CH2 0 61.305 -0.074 9.042 +50T "O5'" O5' O O2 0 61.212 1.221 9.681 +50T PA PA P P 0 62.289 2.411 9.448 +50T O1A O1A O O 0 63.674 1.826 9.690 +50T O2A O2A O OP -1 62.096 2.875 8.012 +50T O3A O3A O OP -1 61.945 3.473 10.485 +50T O1B O1B O O -1 59.529 3.849 9.264 +50T O4B O4B O O -1 59.389 6.436 9.683 +50T "C2'" C2' C CH1 0 62.310 -2.838 10.972 +50T "O4'" O4' O O2 0 60.744 -2.400 9.293 +50T N9 N9 N NR5 0 61.627 -4.579 9.295 +50T N7 N7 N NRD5 0 62.604 -5.711 7.617 +50T N6 N6 N NH2 0 62.379 -8.778 7.527 +50T N3 N3 N NRD6 0 60.662 -6.456 10.525 +50T "C1'" C1' C CH1 0 61.194 -3.457 10.130 +50T H2 H2 H H 0 60.131 -8.226 11.095 +50T H8 H8 H H 0 62.689 -3.729 7.770 +50T H3B H3B H H 0 59.705 4.932 11.816 +50T "H2'" H2' H H 0 62.938 -4.270 12.022 +50T H2B H2B H H 0 61.436 6.023 8.376 +50T "H3'" H3' H H 0 61.529 -1.319 13.089 +50T HB HB H H 0 62.532 -0.776 11.237 +50T "H4'" H4' H H 0 59.955 -0.894 10.341 +50T "H5'1" H5'1 H H 0 60.728 -0.092 8.236 +50T "H5'2" H5'2 H H 0 62.240 -0.248 8.759 +50T H1B H1B H H 0 58.757 3.963 9.641 +50T H4B H4B H H 0 58.670 6.313 10.149 +50T HA HA H H 0 63.147 -2.802 10.444 +50T H61N H61N H H 0 62.274 -9.652 7.564 +50T H62N H62N H H 0 62.839 -8.420 6.866 +50T "H1'" H1' H H 0 60.439 -3.765 10.743 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +50T C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +50T C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +50T C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +50T C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +50T C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +50T N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +50T O3B O(H) +50T "O2'" O(C[5]C[5]2H)(H) +50T O2B O(H) +50T "O3'" O(C[5]C[5]2H)(H) +50T "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +50T "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +50T "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +50T "O5'" O(CC[5]HH)(PO3) +50T PA P(OC)(O)3 +50T O1A O(PO3) +50T O2A O(PO3) +50T O3A O(PO3) +50T O1B O(H) +50T O4B O(H) +50T "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +50T "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +50T N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +50T N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +50T N6 N(C[6a]C[5a,6a]N[6a])(H)2 +50T N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +50T "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +50T H2 H(C[6a]N[6a]2) +50T H8 H(C[5a]N[5a]2) +50T H3B H(O) +50T "H2'" H(OC[5]) +50T H2B H(O) +50T "H3'" H(OC[5]) +50T HB H(C[5]C[5]2O) +50T "H4'" H(C[5]C[5]O[5]C) +50T "H5'1" H(CC[5]HO) +50T "H5'2" H(CC[5]HO) +50T H1B H(O) +50T H4B H(O) +50T HA H(C[5]C[5]2O) +50T H61N H(NC[6a]H) +50T H62N H(NC[6a]H) +50T "H1'" H(C[5]N[5a]C[5]O[5]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +50T O3B VB SINGLE n 1.64 0.03 1.64 0.03 +50T O2B VB SINGLE n 1.64 0.03 1.64 0.03 +50T O3A VB SINGLE n 2.0 0.04 2.0 0.04 +50T O1B VB SINGLE n 1.64 0.03 1.64 0.03 +50T O4B VB SINGLE n 2.0 0.04 2.0 0.04 +50T C2 N1 DOUBLE y 1.338 0.0100 1.338 0.0100 +50T C2 N3 SINGLE y 1.329 0.0100 1.329 0.0100 +50T C4 C5 SINGLE y 1.382 0.0100 1.382 0.0100 +50T C4 N9 SINGLE y 1.374 0.0101 1.374 0.0101 +50T C4 N3 DOUBLE y 1.344 0.0100 1.344 0.0100 +50T C5 C6 DOUBLE y 1.407 0.0100 1.407 0.0100 +50T C5 N7 SINGLE y 1.388 0.0100 1.388 0.0100 +50T C6 N1 SINGLE y 1.355 0.0106 1.355 0.0106 +50T C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +50T C8 N9 SINGLE y 1.371 0.0100 1.371 0.0100 +50T N9 "C1'" SINGLE n 1.462 0.0102 1.462 0.0102 +50T C8 N7 DOUBLE y 1.311 0.0100 1.311 0.0100 +50T "O2'" "C2'" SINGLE n 1.412 0.0100 1.412 0.0100 +50T "O3'" "C3'" SINGLE n 1.422 0.0100 1.422 0.0100 +50T "C3'" "C4'" SINGLE n 1.532 0.0100 1.532 0.0100 +50T "C3'" "C2'" SINGLE n 1.532 0.0103 1.532 0.0103 +50T "C4'" "C5'" SINGLE n 1.509 0.0100 1.509 0.0100 +50T "C4'" "O4'" SINGLE n 1.444 0.0100 1.444 0.0100 +50T "C5'" "O5'" SINGLE n 1.444 0.0118 1.444 0.0118 +50T "O5'" PA SINGLE n 1.621 0.0100 1.621 0.0100 +50T PA O1A DOUBLE n 1.521 0.0200 1.521 0.0200 +50T PA O2A SINGLE n 1.521 0.0200 1.521 0.0200 +50T PA O3A SINGLE n 1.521 0.0200 1.521 0.0200 +50T "C2'" "C1'" SINGLE n 1.528 0.0100 1.528 0.0100 +50T "O4'" "C1'" SINGLE n 1.423 0.0100 1.423 0.0100 +50T C2 H2 SINGLE n 1.085 0.0150 0.946 0.0200 +50T C8 H8 SINGLE n 1.085 0.0150 0.942 0.0168 +50T O3B H3B SINGLE n 0.972 0.0180 0.866 0.0200 +50T "O2'" "H2'" SINGLE n 0.972 0.0180 0.839 0.0200 +50T O2B H2B SINGLE n 0.972 0.0180 0.866 0.0200 +50T "O3'" "H3'" SINGLE n 0.972 0.0180 0.839 0.0200 +50T "C3'" HB SINGLE n 1.092 0.0100 0.991 0.0200 +50T "C4'" "H4'" SINGLE n 1.092 0.0100 0.990 0.0200 +50T "C5'" "H5'1" SINGLE n 1.092 0.0100 0.991 0.0200 +50T "C5'" "H5'2" SINGLE n 1.092 0.0100 0.991 0.0200 +50T O1B H1B SINGLE n 0.972 0.0180 0.866 0.0200 +50T O4B H4B SINGLE n 0.972 0.0180 0.866 0.0200 +50T "C2'" HA SINGLE n 1.092 0.0100 0.991 0.0200 +50T N6 H61N SINGLE n 1.013 0.0120 0.880 0.0200 +50T N6 H62N SINGLE n 1.013 0.0120 0.880 0.0200 +50T "C1'" "H1'" SINGLE n 1.092 0.0100 1.016 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +50T VB O3B H3B 109.47 5.0 +50T VB O2B H2B 109.47 5.0 +50T VB O3A PA 109.47 5.0 +50T VB O1B H1B 109.47 5.0 +50T VB O4B H4B 109.47 5.0 +50T N1 C2 N3 129.210 1.50 +50T N1 C2 H2 115.363 1.50 +50T N3 C2 H2 115.427 1.50 +50T C5 C4 N9 105.797 1.50 +50T C5 C4 N3 126.355 1.50 +50T N9 C4 N3 127.848 1.50 +50T C4 C5 C6 117.356 1.50 +50T C4 C5 N7 110.646 1.50 +50T C6 C5 N7 131.998 1.50 +50T C5 C6 N1 117.375 1.50 +50T C5 C6 N6 123.773 1.50 +50T N1 C6 N6 118.852 1.50 +50T N9 C8 N7 113.692 1.50 +50T N9 C8 H8 122.949 1.50 +50T N7 C8 H8 123.359 1.50 +50T C2 N1 C6 118.603 1.50 +50T "C2'" "O2'" "H2'" 109.217 3.00 +50T "C3'" "O3'" "H3'" 109.389 3.00 +50T "O3'" "C3'" "C4'" 110.713 3.00 +50T "O3'" "C3'" "C2'" 111.671 3.00 +50T "O3'" "C3'" HB 110.541 2.08 +50T "C4'" "C3'" "C2'" 102.593 1.50 +50T "C4'" "C3'" HB 110.577 3.00 +50T "C2'" "C3'" HB 110.454 1.85 +50T "C3'" "C4'" "C5'" 115.288 1.50 +50T "C3'" "C4'" "O4'" 105.318 1.50 +50T "C3'" "C4'" "H4'" 109.322 2.54 +50T "C5'" "C4'" "O4'" 109.154 1.50 +50T "C5'" "C4'" "H4'" 108.351 1.59 +50T "O4'" "C4'" "H4'" 109.120 1.50 +50T "C4'" "C5'" "O5'" 109.454 1.61 +50T "C4'" "C5'" "H5'1" 109.589 1.50 +50T "C4'" "C5'" "H5'2" 109.589 1.50 +50T "O5'" "C5'" "H5'1" 109.882 1.50 +50T "O5'" "C5'" "H5'2" 109.882 1.50 +50T "H5'1" "C5'" "H5'2" 108.471 1.50 +50T "C5'" "O5'" PA 120.200 3.00 +50T "O5'" PA O1A 105.989 3.00 +50T "O5'" PA O2A 105.989 3.00 +50T "O5'" PA O3A 105.989 3.00 +50T O1A PA O2A 112.951 3.00 +50T O1A PA O3A 112.951 3.00 +50T O2A PA O3A 112.951 3.00 +50T "O2'" "C2'" "C3'" 112.677 3.00 +50T "O2'" "C2'" "C1'" 110.814 3.00 +50T "O2'" "C2'" HA 110.904 1.50 +50T "C3'" "C2'" "C1'" 101.406 1.50 +50T "C3'" "C2'" HA 110.788 1.91 +50T "C1'" "C2'" HA 110.342 1.91 +50T "C4'" "O4'" "C1'" 109.502 2.85 +50T C4 N9 C8 105.958 1.50 +50T C4 N9 "C1'" 126.969 2.94 +50T C8 N9 "C1'" 127.072 3.00 +50T C5 N7 C8 103.906 1.50 +50T C6 N6 H61N 119.818 3.00 +50T C6 N6 H62N 119.818 3.00 +50T H61N N6 H62N 120.363 3.00 +50T C2 N3 C4 111.101 1.50 +50T N9 "C1'" "C2'" 113.380 2.77 +50T N9 "C1'" "O4'" 108.577 1.50 +50T N9 "C1'" "H1'" 109.411 1.50 +50T "C2'" "C1'" "O4'" 106.114 1.65 +50T "C2'" "C1'" "H1'" 109.222 1.50 +50T "O4'" "C1'" "H1'" 109.833 2.53 +50T O1B VB O3A 90.48 6.02 +50T O1B VB O2B 119.94 9.23 +50T O1B VB O4B 90.48 6.02 +50T O1B VB O3B 119.94 9.23 +50T O3A VB O2B 90.48 6.02 +50T O3A VB O4B 165.06 6.07 +50T O3A VB O3B 90.48 6.02 +50T O2B VB O4B 90.48 6.02 +50T O2B VB O3B 119.94 9.23 +50T O4B VB O3B 90.48 6.02 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +50T const_0 N1 C2 N3 C4 0.000 0.0 1 +50T const_1 N3 C2 N1 C6 0.000 0.0 1 +50T sp3_sp3_1 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +50T sp3_sp3_2 "O2'" "C2'" "C3'" "O3'" 180.000 10.0 3 +50T sp3_sp3_3 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +50T sp3_sp3_4 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 +50T sp3_sp3_5 "C4'" "C5'" "O5'" PA 180.000 10.0 3 +50T sp3_sp3_6 "C5'" "O5'" PA O1A 60.000 10.0 3 +50T const_2 N9 C4 C5 C6 180.000 0.0 1 +50T const_3 C5 C4 N9 C8 0.000 0.0 1 +50T const_4 C5 C4 N3 C2 0.000 0.0 1 +50T sp3_sp3_7 N9 "C1'" "C2'" "O2'" -60.000 10.0 3 +50T sp3_sp3_8 N9 "C1'" "O4'" "C4'" -60.000 10.0 3 +50T sp2_sp3_1 C4 N9 "C1'" "C2'" 150.000 20.0 6 +50T const_5 C4 C5 N7 C8 0.000 0.0 1 +50T const_6 C4 C5 C6 N6 180.000 0.0 1 +50T sp2_sp2_1 C5 C6 N6 H61N 180.000 5.0 2 +50T const_7 N6 C6 N1 C2 180.000 0.0 1 +50T const_8 N7 C8 N9 C4 0.000 0.0 1 +50T const_9 N9 C8 N7 C5 0.000 0.0 1 +50T sp3_sp3_9 "C3'" "C2'" "O2'" "H2'" 180.000 10.0 3 +50T sp3_sp3_10 "C4'" "C3'" "O3'" "H3'" 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +50T chir_1 "C3'" "O3'" "C4'" "C2'" positive +50T chir_2 "C4'" "O4'" "C3'" "C5'" negative +50T chir_3 PA "O5'" O2A O3A both +50T chir_4 "C2'" "O2'" "C1'" "C3'" negative +50T chir_5 "C1'" "O4'" N9 "C2'" negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +50T plan-1 C2 0.020 +50T plan-1 C4 0.020 +50T plan-1 C5 0.020 +50T plan-1 C6 0.020 +50T plan-1 H2 0.020 +50T plan-1 N1 0.020 +50T plan-1 N3 0.020 +50T plan-1 N6 0.020 +50T plan-1 N7 0.020 +50T plan-1 N9 0.020 +50T plan-2 "C1'" 0.020 +50T plan-2 C4 0.020 +50T plan-2 C5 0.020 +50T plan-2 C6 0.020 +50T plan-2 C8 0.020 +50T plan-2 H8 0.020 +50T plan-2 N3 0.020 +50T plan-2 N7 0.020 +50T plan-2 N9 0.020 +50T plan-3 C6 0.020 +50T plan-3 H61N 0.020 +50T plan-3 H62N 0.020 +50T plan-3 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +50T ring-1 C2 YES +50T ring-1 C4 YES +50T ring-1 C5 YES +50T ring-1 C6 YES +50T ring-1 N1 YES +50T ring-1 N3 YES +50T ring-2 C3' NO +50T ring-2 C4' NO +50T ring-2 C2' NO +50T ring-2 O4' NO +50T ring-2 C1' NO +50T ring-3 C4 YES +50T ring-3 C5 YES +50T ring-3 C8 YES +50T ring-3 N9 YES +50T ring-3 N7 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +50T acedrg 311 'dictionary generator' +50T 'acedrg_database' 12 'data source' +50T rdkit 2019.09.1 'Chemoinformatics tool' +50T servalcat 0.4.93 'optimization tool' +50T metalCoord 0.1.63 'metal coordination analysis' + +loop_ +_chem_comp_alias.comp_id +_chem_comp_alias.group +_chem_comp_alias.atom_id +_chem_comp_alias.atom_id_standard +50T DNA/RNA O2A OP3 +50T DNA/RNA PA P +50T DNA/RNA O1A OP1 +50T DNA/RNA O3A OP2 +50T DNA/RNA H3' HO3' diff --git a/5/51O.cif b/5/51O.cif new file mode 100644 index 000000000..3719c4e6f --- /dev/null +++ b/5/51O.cif @@ -0,0 +1,450 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +51O 51O Au(caffein-2-ylidene)2 NON-POLYMER 54 30 . + +data_comp_51O +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +51O AU AU AU AU 2.00 -3.514 0.045 -14.685 +51O O4 O4 O O 0 -5.301 -0.033 -22.194 +51O C15 C15 C CR6 0 -4.674 0.023 -21.152 +51O N7 N7 N NR6 0 -3.284 0.142 -21.171 +51O C17 C17 C CH3 0 -2.672 0.197 -22.525 +51O C16 C16 C CR6 0 -2.427 0.216 -20.062 +51O O3 O3 O O 0 -1.215 0.320 -20.205 +51O C13 C13 C CR56 0 -3.154 0.151 -18.832 +51O N5 N5 N NR5 0 -2.665 0.193 -17.544 +51O C11 C11 C CH3 0 -1.281 0.314 -17.076 +51O N8 N8 N NR6 0 -5.311 -0.038 -19.921 +51O C18 C18 C CH3 0 -6.779 -0.163 -19.918 +51O C14 C14 C CR56 0 -4.529 0.029 -18.781 +51O N6 N6 N NR5 1 -4.870 -0.000 -17.413 +51O C12 C12 C CH3 0 -6.150 -0.116 -16.704 +51O C10 C10 C CR5 -1 -3.714 0.097 -16.695 +51O C1 C1 C CR5 -1 -3.392 0.030 -12.668 +51O N2 N2 N NR5 0 -2.222 0.112 -11.994 +51O C5 C5 C CR56 0 -2.501 0.026 -10.647 +51O C3 C3 C CH3 0 -0.931 0.261 -12.671 +51O N1 N1 N NR5 1 -4.419 -0.106 -11.780 +51O C2 C2 C CH3 0 -5.795 -0.210 -12.281 +51O C4 C4 C CR56 0 -3.866 -0.110 -10.483 +51O N4 N4 N NR6 0 -4.457 -0.218 -9.236 +51O C8 C8 C CH3 0 -5.905 -0.365 -9.011 +51O C7 C7 C CR6 0 -3.633 -0.189 -8.120 +51O O2 O2 O O 0 -4.087 -0.281 -6.994 +51O N3 N3 N NR6 0 -2.259 -0.048 -8.317 +51O C9 C9 C CH3 0 -1.440 -0.029 -7.077 +51O C6 C6 C CR6 0 -1.588 0.063 -9.545 +51O O1 O1 O O 0 -0.370 0.180 -9.592 +51O H1 H1 H H 0 -1.717 0.357 -22.519 +51O H2 H2 H H 0 -3.073 0.919 -23.037 +51O H3 H3 H H 0 -2.834 -0.643 -22.985 +51O H4 H4 H H 0 -1.268 0.699 -16.187 +51O H5 H5 H H 0 -0.785 0.887 -17.678 +51O H6 H6 H H 0 -0.870 -0.564 -17.053 +51O H7 H7 H H 0 -7.034 -0.960 -19.422 +51O H8 H8 H H 0 -7.126 -0.233 -20.823 +51O H9 H9 H H 0 -7.167 0.620 -19.491 +51O H10 H10 H H 0 -6.002 -0.140 -15.747 +51O H11 H11 H H 0 -6.596 -0.932 -16.976 +51O H12 H12 H H 0 -6.709 0.645 -16.922 +51O H13 H13 H H 0 -0.348 0.820 -12.138 +51O H14 H14 H H 0 -1.061 0.672 -13.538 +51O H15 H15 H H 0 -0.525 -0.611 -12.785 +51O H16 H16 H H 0 -6.191 -1.037 -11.968 +51O H17 H17 H H 0 -5.801 -0.200 -13.249 +51O H18 H18 H H 0 -6.314 0.540 -11.951 +51O H19 H19 H H 0 -6.103 -0.471 -8.066 +51O H20 H20 H H 0 -6.227 -1.150 -9.486 +51O H21 H21 H H 0 -6.365 0.425 -9.344 +51O H22 H22 H H 0 -1.761 0.668 -6.480 +51O H23 H23 H H 0 -0.497 0.135 -7.228 +51O H24 H24 H H 0 -1.524 -0.886 -6.628 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +51O O4 O(C[6a]N[6a]2) +51O C15 C[6a](N[6a]C[5,6a]C)(N[6a]C[6a]C)(O){1|C<3>,1|N<3>,1|O<1>} +51O N7 N[6a](C[6a]C[5,6a]O)(C[6a]N[6a]O)(CH3){1|C<3>,1|C<4>,1|N<3>} +51O C17 C(N[6a]C[6a]2)(H)3 +51O C16 C[6a](C[5,6a]C[5,6a]N[5])(N[6a]C[6a]C)(O){1|C<2>,1|C<4>,1|O<1>,2|N<3>} +51O O3 O(C[6a]C[5,6a]N[6a]) +51O C13 C[5,6a](C[5,6a]N[6a]N[5])(C[6a]N[6a]O)(N[5]C[5]C){1|C<3>,3|C<4>} +51O N5 N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5])(CH3){1|C<4>,1|O<1>,2|N<3>} +51O C11 C(N[5]C[5,6a]C[5])(H)3 +51O N8 N[6a](C[5,6a]C[5,6a]N[5])(C[6a]N[6a]O)(CH3){1|C<2>,1|C<3>,1|N<3>,2|C<4>} +51O C18 C(N[6a]C[5,6a]C[6a])(H)3 +51O C14 C[5,6a](C[5,6a]C[6a]N[5])(N[6a]C[6a]C)(N[5]C[5]C){1|C<4>,1|N<3>,2|O<1>} +51O N6 N[5](C[5,6a]C[5,6a]N[6a])(C[5]N[5])(CH3){2|C<3>,2|C<4>} +51O C12 C(N[5]C[5,6a]C[5])(H)3 +51O C10 C[5](N[5]C[5,6a]C)2{1|C<3>,1|N<3>} +51O C1 C[5](N[5]C[5,6a]C)2{1|C<3>,1|N<3>} +51O N2 N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5])(CH3){1|C<4>,1|O<1>,2|N<3>} +51O C5 C[5,6a](C[5,6a]N[6a]N[5])(C[6a]N[6a]O)(N[5]C[5]C){1|C<3>,3|C<4>} +51O C3 C(N[5]C[5,6a]C[5])(H)3 +51O N1 N[5](C[5,6a]C[5,6a]N[6a])(C[5]N[5])(CH3){2|C<3>,2|C<4>} +51O C2 C(N[5]C[5,6a]C[5])(H)3 +51O C4 C[5,6a](C[5,6a]C[6a]N[5])(N[6a]C[6a]C)(N[5]C[5]C){1|C<4>,1|N<3>,2|O<1>} +51O N4 N[6a](C[5,6a]C[5,6a]N[5])(C[6a]N[6a]O)(CH3){1|C<2>,1|C<3>,1|N<3>,2|C<4>} +51O C8 C(N[6a]C[5,6a]C[6a])(H)3 +51O C7 C[6a](N[6a]C[5,6a]C)(N[6a]C[6a]C)(O){1|C<3>,1|N<3>,1|O<1>} +51O O2 O(C[6a]N[6a]2) +51O N3 N[6a](C[6a]C[5,6a]O)(C[6a]N[6a]O)(CH3){1|C<3>,1|C<4>,1|N<3>} +51O C9 C(N[6a]C[6a]2)(H)3 +51O C6 C[6a](C[5,6a]C[5,6a]N[5])(N[6a]C[6a]C)(O){1|C<2>,1|C<4>,1|O<1>,2|N<3>} +51O O1 O(C[6a]C[5,6a]N[6a]) +51O H1 H(CN[6a]HH) +51O H2 H(CN[6a]HH) +51O H3 H(CN[6a]HH) +51O H4 H(CN[5]HH) +51O H5 H(CN[5]HH) +51O H6 H(CN[5]HH) +51O H7 H(CN[6a]HH) +51O H8 H(CN[6a]HH) +51O H9 H(CN[6a]HH) +51O H10 H(CN[5]HH) +51O H11 H(CN[5]HH) +51O H12 H(CN[5]HH) +51O H13 H(CN[5]HH) +51O H14 H(CN[5]HH) +51O H15 H(CN[5]HH) +51O H16 H(CN[5]HH) +51O H17 H(CN[5]HH) +51O H18 H(CN[5]HH) +51O H19 H(CN[6a]HH) +51O H20 H(CN[6a]HH) +51O H21 H(CN[6a]HH) +51O H22 H(CN[6a]HH) +51O H23 H(CN[6a]HH) +51O H24 H(CN[6a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +51O C10 AU SINGLE n 2.01 0.03 2.01 0.03 +51O AU C1 SINGLE n 2.01 0.03 2.01 0.03 +51O N7 C17 SINGLE n 1.466 0.0200 1.466 0.0200 +51O O4 C15 DOUBLE n 1.217 0.0100 1.217 0.0100 +51O C15 N7 SINGLE y 1.395 0.0100 1.395 0.0100 +51O N7 C16 SINGLE y 1.402 0.0103 1.402 0.0103 +51O C15 N8 SINGLE y 1.378 0.0132 1.378 0.0132 +51O C16 O3 DOUBLE n 1.224 0.0119 1.224 0.0119 +51O C16 C13 SINGLE y 1.428 0.0100 1.428 0.0100 +51O N8 C18 SINGLE n 1.466 0.0100 1.466 0.0100 +51O N8 C14 SINGLE y 1.367 0.0123 1.367 0.0123 +51O C13 C14 DOUBLE y 1.366 0.0176 1.366 0.0176 +51O C13 N5 SINGLE y 1.365 0.0200 1.365 0.0200 +51O C14 N6 SINGLE y 1.365 0.0200 1.365 0.0200 +51O N5 C11 SINGLE n 1.463 0.0100 1.463 0.0100 +51O N5 C10 SINGLE y 1.362 0.0200 1.362 0.0200 +51O N6 C12 SINGLE n 1.463 0.0100 1.463 0.0100 +51O N6 C10 DOUBLE y 1.362 0.0200 1.362 0.0200 +51O C1 N2 SINGLE y 1.362 0.0200 1.362 0.0200 +51O C1 N1 DOUBLE y 1.362 0.0200 1.362 0.0200 +51O N2 C3 SINGLE n 1.463 0.0100 1.463 0.0100 +51O N2 C5 SINGLE y 1.365 0.0200 1.365 0.0200 +51O N1 C2 SINGLE n 1.463 0.0100 1.463 0.0100 +51O N1 C4 SINGLE y 1.365 0.0200 1.365 0.0200 +51O C5 C4 DOUBLE y 1.366 0.0176 1.366 0.0176 +51O C5 C6 SINGLE y 1.428 0.0100 1.428 0.0100 +51O C4 N4 SINGLE y 1.367 0.0123 1.367 0.0123 +51O C6 O1 DOUBLE n 1.224 0.0119 1.224 0.0119 +51O N3 C6 SINGLE y 1.402 0.0103 1.402 0.0103 +51O N4 C8 SINGLE n 1.466 0.0100 1.466 0.0100 +51O N4 C7 SINGLE y 1.378 0.0132 1.378 0.0132 +51O C7 N3 SINGLE y 1.395 0.0100 1.395 0.0100 +51O N3 C9 SINGLE n 1.466 0.0200 1.466 0.0200 +51O C7 O2 DOUBLE n 1.217 0.0100 1.217 0.0100 +51O C17 H1 SINGLE n 1.092 0.0100 0.971 0.0200 +51O C17 H2 SINGLE n 1.092 0.0100 0.971 0.0200 +51O C17 H3 SINGLE n 1.092 0.0100 0.971 0.0200 +51O C11 H4 SINGLE n 1.092 0.0100 0.969 0.0150 +51O C11 H5 SINGLE n 1.092 0.0100 0.969 0.0150 +51O C11 H6 SINGLE n 1.092 0.0100 0.969 0.0150 +51O C18 H7 SINGLE n 1.092 0.0100 0.973 0.0149 +51O C18 H8 SINGLE n 1.092 0.0100 0.973 0.0149 +51O C18 H9 SINGLE n 1.092 0.0100 0.973 0.0149 +51O C12 H10 SINGLE n 1.092 0.0100 0.969 0.0150 +51O C12 H11 SINGLE n 1.092 0.0100 0.969 0.0150 +51O C12 H12 SINGLE n 1.092 0.0100 0.969 0.0150 +51O C3 H13 SINGLE n 1.092 0.0100 0.969 0.0150 +51O C3 H14 SINGLE n 1.092 0.0100 0.969 0.0150 +51O C3 H15 SINGLE n 1.092 0.0100 0.969 0.0150 +51O C2 H16 SINGLE n 1.092 0.0100 0.969 0.0150 +51O C2 H17 SINGLE n 1.092 0.0100 0.969 0.0150 +51O C2 H18 SINGLE n 1.092 0.0100 0.969 0.0150 +51O C8 H19 SINGLE n 1.092 0.0100 0.973 0.0149 +51O C8 H20 SINGLE n 1.092 0.0100 0.973 0.0149 +51O C8 H21 SINGLE n 1.092 0.0100 0.973 0.0149 +51O C9 H22 SINGLE n 1.092 0.0100 0.971 0.0200 +51O C9 H23 SINGLE n 1.092 0.0100 0.971 0.0200 +51O C9 H24 SINGLE n 1.092 0.0100 0.971 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +51O AU C10 N5 126.0405 5.0 +51O AU C10 N6 126.0405 5.0 +51O AU C1 N2 126.0405 5.0 +51O AU C1 N1 126.0405 5.0 +51O O4 C15 N7 121.347 1.50 +51O O4 C15 N8 121.360 1.50 +51O N7 C15 N8 117.293 1.50 +51O C17 N7 C15 115.950 1.50 +51O C17 N7 C16 117.011 1.50 +51O C15 N7 C16 127.039 1.50 +51O N7 C17 H1 109.777 3.00 +51O N7 C17 H2 109.777 3.00 +51O N7 C17 H3 109.777 3.00 +51O H1 C17 H2 109.413 3.00 +51O H1 C17 H3 109.413 3.00 +51O H2 C17 H3 109.413 3.00 +51O N7 C16 O3 121.440 1.73 +51O N7 C16 C13 111.237 1.50 +51O O3 C16 C13 127.323 1.50 +51O C16 C13 C14 122.786 1.50 +51O C16 C13 N5 129.093 3.00 +51O C14 C13 N5 108.121 3.00 +51O C13 N5 C11 127.223 2.32 +51O C13 N5 C10 107.919 3.00 +51O C11 N5 C10 124.858 3.00 +51O N5 C11 H4 109.437 1.50 +51O N5 C11 H5 109.437 1.50 +51O N5 C11 H6 109.437 1.50 +51O H4 C11 H5 109.440 1.50 +51O H4 C11 H6 109.440 1.50 +51O H5 C11 H6 109.440 1.50 +51O C15 N8 C18 118.423 1.50 +51O C15 N8 C14 118.417 1.50 +51O C18 N8 C14 123.160 1.50 +51O N8 C18 H7 109.527 1.50 +51O N8 C18 H8 109.527 1.50 +51O N8 C18 H9 109.527 1.50 +51O H7 C18 H8 109.459 1.50 +51O H7 C18 H9 109.459 1.50 +51O H8 C18 H9 109.459 1.50 +51O N8 C14 C13 123.231 1.50 +51O N8 C14 N6 128.648 1.50 +51O C13 C14 N6 108.121 3.00 +51O C14 N6 C12 127.223 2.32 +51O C14 N6 C10 107.919 3.00 +51O C12 N6 C10 124.858 3.00 +51O N6 C12 H10 109.437 1.50 +51O N6 C12 H11 109.437 1.50 +51O N6 C12 H12 109.437 1.50 +51O H10 C12 H11 109.440 1.50 +51O H10 C12 H12 109.440 1.50 +51O H11 C12 H12 109.440 1.50 +51O N5 C10 N6 107.919 3.00 +51O N2 C1 N1 107.919 3.00 +51O C1 N2 C3 124.858 3.00 +51O C1 N2 C5 107.919 3.00 +51O C3 N2 C5 127.223 2.32 +51O N2 C5 C4 108.121 3.00 +51O N2 C5 C6 129.093 3.00 +51O C4 C5 C6 122.786 1.50 +51O N2 C3 H13 109.437 1.50 +51O N2 C3 H14 109.437 1.50 +51O N2 C3 H15 109.437 1.50 +51O H13 C3 H14 109.440 1.50 +51O H13 C3 H15 109.440 1.50 +51O H14 C3 H15 109.440 1.50 +51O C1 N1 C2 124.858 3.00 +51O C1 N1 C4 107.919 3.00 +51O C2 N1 C4 127.223 2.32 +51O N1 C2 H16 109.437 1.50 +51O N1 C2 H17 109.437 1.50 +51O N1 C2 H18 109.437 1.50 +51O H16 C2 H17 109.440 1.50 +51O H16 C2 H18 109.440 1.50 +51O H17 C2 H18 109.440 1.50 +51O N1 C4 C5 108.125 3.00 +51O N1 C4 N4 128.648 1.50 +51O C5 C4 N4 123.227 1.50 +51O C4 N4 C8 123.160 1.50 +51O C4 N4 C7 118.417 1.50 +51O C8 N4 C7 118.423 1.50 +51O N4 C8 H19 109.527 1.50 +51O N4 C8 H20 109.527 1.50 +51O N4 C8 H21 109.527 1.50 +51O H19 C8 H20 109.459 1.50 +51O H19 C8 H21 109.459 1.50 +51O H20 C8 H21 109.459 1.50 +51O N4 C7 N3 117.293 1.50 +51O N4 C7 O2 121.360 1.50 +51O N3 C7 O2 121.347 1.50 +51O C6 N3 C7 127.039 1.50 +51O C6 N3 C9 117.011 1.50 +51O C7 N3 C9 115.950 1.50 +51O N3 C9 H22 109.777 3.00 +51O N3 C9 H23 109.777 3.00 +51O N3 C9 H24 109.777 3.00 +51O H22 C9 H23 109.413 3.00 +51O H22 C9 H24 109.413 3.00 +51O H23 C9 H24 109.413 3.00 +51O C5 C6 O1 127.323 1.50 +51O C5 C6 N3 111.237 1.50 +51O O1 C6 N3 121.440 1.73 +51O C10 AU C1 177.6 2.15 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +51O const_0 N8 C14 N6 C12 0.000 0.0 1 +51O sp2_sp3_1 C14 N6 C12 H10 150.000 20.0 6 +51O const_1 N5 C10 N6 C12 180.000 0.0 1 +51O const_2 N1 C1 N2 C3 180.000 0.0 1 +51O const_3 N2 C1 N1 C2 180.000 0.0 1 +51O const_4 C4 C5 N2 C3 180.000 0.0 1 +51O sp2_sp3_2 C1 N2 C3 H13 150.000 20.0 6 +51O const_5 N1 C4 C5 N2 0.000 0.0 1 +51O const_6 N2 C5 C6 O1 0.000 0.0 1 +51O sp2_sp3_3 C1 N1 C2 H16 150.000 20.0 6 +51O const_7 C5 C4 N1 C2 180.000 0.0 1 +51O const_8 O4 C15 N7 C17 0.000 0.0 1 +51O const_9 O4 C15 N8 C18 0.000 0.0 1 +51O const_10 N1 C4 N4 C8 0.000 0.0 1 +51O sp2_sp3_4 C4 N4 C8 H19 150.000 20.0 6 +51O const_11 O2 C7 N4 C8 0.000 0.0 1 +51O const_12 O2 C7 N3 C9 0.000 0.0 1 +51O sp2_sp3_5 C6 N3 C9 H22 150.000 20.0 6 +51O const_13 O1 C6 N3 C9 0.000 0.0 1 +51O sp2_sp3_6 C15 N7 C17 H1 150.000 20.0 6 +51O const_14 O3 C16 N7 C17 0.000 0.0 1 +51O const_15 C14 C13 C16 O3 180.000 0.0 1 +51O const_16 C16 C13 C14 N8 0.000 0.0 1 +51O const_17 C16 C13 N5 C11 0.000 0.0 1 +51O const_18 N6 C10 N5 C11 180.000 0.0 1 +51O sp2_sp3_7 C13 N5 C11 H4 150.000 20.0 6 +51O sp2_sp3_8 C15 N8 C18 H7 150.000 20.0 6 +51O const_19 C13 C14 N8 C18 180.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +51O plan-5 AU 0.060 +51O plan-5 C10 0.060 +51O plan-5 N5 0.060 +51O plan-5 N6 0.060 +51O plan-6 AU 0.060 +51O plan-6 C1 0.060 +51O plan-6 N2 0.060 +51O plan-6 N1 0.060 +51O plan-1 C10 0.020 +51O plan-1 C11 0.020 +51O plan-1 C12 0.020 +51O plan-1 C13 0.020 +51O plan-1 C14 0.020 +51O plan-1 C16 0.020 +51O plan-1 N5 0.020 +51O plan-1 N6 0.020 +51O plan-1 N8 0.020 +51O plan-2 C13 0.020 +51O plan-2 C14 0.020 +51O plan-2 C15 0.020 +51O plan-2 C16 0.020 +51O plan-2 C17 0.020 +51O plan-2 C18 0.020 +51O plan-2 N5 0.020 +51O plan-2 N6 0.020 +51O plan-2 N7 0.020 +51O plan-2 N8 0.020 +51O plan-2 O3 0.020 +51O plan-2 O4 0.020 +51O plan-3 C1 0.020 +51O plan-3 C2 0.020 +51O plan-3 C3 0.020 +51O plan-3 C4 0.020 +51O plan-3 C5 0.020 +51O plan-3 C6 0.020 +51O plan-3 N1 0.020 +51O plan-3 N2 0.020 +51O plan-3 N4 0.020 +51O plan-4 C4 0.020 +51O plan-4 C5 0.020 +51O plan-4 C6 0.020 +51O plan-4 C7 0.020 +51O plan-4 C8 0.020 +51O plan-4 C9 0.020 +51O plan-4 N1 0.020 +51O plan-4 N2 0.020 +51O plan-4 N3 0.020 +51O plan-4 N4 0.020 +51O plan-4 O1 0.020 +51O plan-4 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +51O ring-1 C13 NO +51O ring-1 N5 NO +51O ring-1 C14 NO +51O ring-1 N6 NO +51O ring-1 C10 NO +51O ring-2 C15 YES +51O ring-2 N7 YES +51O ring-2 C16 YES +51O ring-2 C13 YES +51O ring-2 N8 YES +51O ring-2 C14 YES +51O ring-3 C1 NO +51O ring-3 N2 NO +51O ring-3 C5 NO +51O ring-3 N1 NO +51O ring-3 C4 NO +51O ring-4 C5 YES +51O ring-4 C4 YES +51O ring-4 N4 YES +51O ring-4 C7 YES +51O ring-4 N3 YES +51O ring-4 C6 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +51O acedrg 311 'dictionary generator' +51O 'acedrg_database' 12 'data source' +51O rdkit 2019.09.1 'Chemoinformatics tool' +51O servalcat 0.4.93 'optimization tool' +51O metalCoord 0.1.63 'metal coordination analysis' diff --git a/5/522.cif b/5/522.cif new file mode 100644 index 000000000..70abd5718 --- /dev/null +++ b/5/522.cif @@ -0,0 +1,627 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +522 522 "Peroxidized Heme" NON-POLYMER 76 44 . + +data_comp_522 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +522 FE FE FE FE 2.00 42.074 25.181 -16.858 +522 O1A O1A O O 0 50.113 22.193 -15.139 +522 CGA CGA C C 0 49.053 22.597 -14.615 +522 O2A O2A O OC -1 48.961 22.978 -13.429 +522 CBA CBA C CH2 0 47.794 22.626 -15.477 +522 CAA CAA C CH2 0 47.570 23.936 -16.226 +522 C2A C2A C CR5 0 46.210 24.059 -16.867 +522 C1A C1A C CR5 0 45.060 24.545 -16.273 +522 CHA CHA C C1 0 44.917 25.033 -14.963 +522 C3A C3A C CR5 0 45.882 23.701 -18.143 +522 CMA CMA C CH3 0 46.847 23.110 -19.140 +522 C4A C4A C CR5 0 44.543 23.969 -18.322 +522 CHB CHB C C1 0 43.757 23.768 -19.472 +522 C1B C1B C CR5 0 42.397 24.025 -19.723 +522 C2B C2B C CR5 0 41.726 23.790 -20.899 +522 CMB CMB C CH3 0 42.337 23.194 -22.144 +522 C3B C3B C CR5 0 40.396 24.188 -20.709 +522 CAB CAB C CH1 0 39.244 24.138 -21.689 +522 O2 O2 O O2 0 39.581 24.671 -22.972 +522 O1 O1 O OH1 0 39.705 26.132 -22.866 +522 CBB CBB C CH3 0 38.710 22.734 -21.884 +522 NA NA N NRD5 -1 44.044 24.494 -17.172 +522 ND ND N NRD5 1 42.579 25.706 -14.873 +522 C4D C4D C CR5 0 43.803 25.575 -14.301 +522 NB NB N NRD5 1 41.547 24.559 -18.811 +522 C4B C4B C CR5 0 40.324 24.666 -19.387 +522 CHC CHC C C1 0 39.211 25.187 -18.695 +522 NC NC N NRD5 -1 40.094 25.774 -16.509 +522 C1C C1C C CR5 0 39.067 25.682 -17.385 +522 C2C C2C C CR5 0 37.898 26.160 -16.792 +522 CMC CMC C CH3 0 36.533 26.208 -17.425 +522 C3C C3C C CR5 0 38.215 26.539 -15.459 +522 CAC CAC C C1 0 37.362 27.135 -14.388 +522 CBC CBC C C2 0 36.191 27.734 -14.377 +522 C4C C4C C CR5 0 39.585 26.313 -15.333 +522 CHD CHD C C1 0 40.401 26.545 -14.194 +522 C1D C1D C CR5 0 41.757 26.266 -13.947 +522 C2D C2D C CR5 0 42.466 26.481 -12.788 +522 CMD CMD C CH3 0 41.953 27.085 -11.505 +522 C3D C3D C CR5 0 43.748 26.061 -13.007 +522 CAD CAD C CH2 0 44.886 26.103 -12.019 +522 CBD CBD C CH2 0 45.039 24.831 -11.188 +522 CGD CGD C C 0 46.246 24.825 -10.255 +522 O2D O2D O O 0 46.115 25.341 -9.125 +522 O1D O1D O OC -1 47.303 24.303 -10.668 +522 H2 H2 H H 0 47.845 21.891 -16.131 +522 H3 H3 H H 0 47.015 22.454 -14.899 +522 H4 H4 H H 0 47.701 24.680 -15.599 +522 H5 H5 H H 0 48.270 24.032 -16.908 +522 H6 H6 H H 0 45.698 24.969 -14.434 +522 H7 H7 H H 0 47.641 23.666 -19.196 +522 H8 H8 H H 0 46.440 23.059 -20.018 +522 H9 H9 H H 0 47.101 22.218 -18.854 +522 H10 H10 H H 0 44.225 23.389 -20.201 +522 H11 H11 H H 0 43.180 23.636 -22.337 +522 H12 H12 H H 0 41.745 23.304 -22.902 +522 H13 H13 H H 0 42.500 22.248 -22.002 +522 H14 H14 H H 0 38.520 24.662 -21.337 +522 H15 H15 H H 0 39.906 26.402 -23.651 +522 H16 H16 H H 0 38.488 22.353 -21.026 +522 H17 H17 H H 0 39.381 22.191 -22.313 +522 H18 H18 H H 0 37.920 22.765 -22.435 +522 H19 H19 H H 0 38.414 25.214 -19.202 +522 H20 H20 H H 0 35.850 26.136 -16.741 +522 H21 H21 H H 0 36.428 25.470 -18.046 +522 H22 H22 H H 0 36.424 27.048 -17.901 +522 H23 H23 H H 0 37.702 27.045 -13.512 +522 H24 H24 H H 0 35.810 27.999 -13.556 +522 H25 H25 H H 0 35.748 27.930 -15.185 +522 H26 H26 H H 0 39.959 26.993 -13.489 +522 H27 H27 H H 0 42.359 26.642 -10.743 +522 H28 H28 H H 0 40.990 26.979 -11.446 +522 H29 H29 H H 0 42.173 28.030 -11.480 +522 H30 H30 H H 0 44.770 26.864 -11.410 +522 H31 H31 H H 0 45.728 26.265 -12.498 +522 H32 H32 H H 0 45.110 24.061 -11.798 +522 H33 H33 H H 0 44.224 24.707 -10.648 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +522 O1A O(CCO) +522 CGA C(CCHH)(O)2 +522 O2A O(CCO) +522 CBA C(CC[5a]HH)(COO)(H)2 +522 CAA C(C[5a]C[5a]2)(CCHH)(H)2 +522 C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +522 C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +522 CHA C(C[5a]C[5a]N[5a])2(H) +522 C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +522 CMA C(C[5a]C[5a]2)(H)3 +522 C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +522 CHB C(C[5a]C[5a]N[5a])2(H) +522 C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +522 C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +522 CMB C(C[5a]C[5a]2)(H)3 +522 C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHO){1|C<3>} +522 CAB C(C[5a]C[5a]2)(CH3)(OO)(H) +522 O2 O(CC[5a]CH)(OH) +522 O1 O(OC)(H) +522 CBB C(CC[5a]HO)(H)3 +522 NA N[5a](C[5a]C[5a]C)2{2|C<4>} +522 ND N[5a](C[5a]C[5a]C)2{2|C<4>} +522 C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +522 NB N[5a](C[5a]C[5a]C)2{2|C<4>} +522 C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +522 CHC C(C[5a]C[5a]N[5a])2(H) +522 NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +522 C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +522 C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +522 CMC C(C[5a]C[5a]2)(H)3 +522 C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +522 CAC C(C[5a]C[5a]2)(CHH)(H) +522 CBC C(CC[5a]H)(H)2 +522 C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +522 CHD C(C[5a]C[5a]N[5a])2(H) +522 C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +522 C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +522 CMD C(C[5a]C[5a]2)(H)3 +522 C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +522 CAD C(C[5a]C[5a]2)(CCHH)(H)2 +522 CBD C(CC[5a]HH)(COO)(H)2 +522 CGD C(CCHH)(O)2 +522 O2D O(CCO) +522 O1D O(CCO) +522 H2 H(CCCH) +522 H3 H(CCCH) +522 H4 H(CC[5a]CH) +522 H5 H(CC[5a]CH) +522 H6 H(CC[5a]2) +522 H7 H(CC[5a]HH) +522 H8 H(CC[5a]HH) +522 H9 H(CC[5a]HH) +522 H10 H(CC[5a]2) +522 H11 H(CC[5a]HH) +522 H12 H(CC[5a]HH) +522 H13 H(CC[5a]HH) +522 H14 H(CC[5a]CO) +522 H15 H(OO) +522 H16 H(CCHH) +522 H17 H(CCHH) +522 H18 H(CCHH) +522 H19 H(CC[5a]2) +522 H20 H(CC[5a]HH) +522 H21 H(CC[5a]HH) +522 H22 H(CC[5a]HH) +522 H23 H(CC[5a]C) +522 H24 H(CCH) +522 H25 H(CCH) +522 H26 H(CC[5a]2) +522 H27 H(CC[5a]HH) +522 H28 H(CC[5a]HH) +522 H29 H(CC[5a]HH) +522 H30 H(CC[5a]CH) +522 H31 H(CC[5a]CH) +522 H32 H(CCCH) +522 H33 H(CCCH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +522 NB FE SINGLE n 2.04 0.09 2.04 0.09 +522 NA FE SINGLE n 2.04 0.09 2.04 0.09 +522 FE NC SINGLE n 2.04 0.09 2.04 0.09 +522 FE ND SINGLE n 2.04 0.09 2.04 0.09 +522 O2 O1 SINGLE n 1.469 0.0100 1.469 0.0100 +522 CAB O2 SINGLE n 1.426 0.0184 1.426 0.0184 +522 CAB CBB SINGLE n 1.513 0.0100 1.513 0.0100 +522 C2B CMB SINGLE n 1.501 0.0106 1.501 0.0106 +522 C3B CAB SINGLE n 1.503 0.0100 1.503 0.0100 +522 C2B C3B DOUBLE y 1.375 0.0200 1.375 0.0200 +522 C1B C2B SINGLE y 1.361 0.0165 1.361 0.0165 +522 C3B C4B SINGLE y 1.381 0.0200 1.381 0.0200 +522 CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 +522 C1B NB DOUBLE y 1.350 0.0200 1.350 0.0200 +522 C4A CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +522 NB C4B SINGLE y 1.350 0.0200 1.350 0.0200 +522 C4B CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +522 C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +522 CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +522 C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +522 C4A NA SINGLE y 1.350 0.0200 1.350 0.0200 +522 C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +522 C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +522 C1C C2C DOUBLE y 1.379 0.0175 1.379 0.0175 +522 NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +522 C1A NA SINGLE y 1.350 0.0200 1.350 0.0200 +522 C2A C1A SINGLE y 1.374 0.0147 1.374 0.0147 +522 CAA C2A SINGLE n 1.502 0.0100 1.502 0.0100 +522 C2C C3C SINGLE y 1.401 0.0200 1.401 0.0200 +522 NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +522 C1A CHA DOUBLE n 1.393 0.0200 1.393 0.0200 +522 CBA CAA SINGLE n 1.526 0.0100 1.526 0.0100 +522 C3C C4C DOUBLE y 1.388 0.0111 1.388 0.0111 +522 C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +522 C4C CHD SINGLE n 1.407 0.0200 1.407 0.0200 +522 CGA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +522 O1A CGA DOUBLE n 1.249 0.0161 1.249 0.0161 +522 CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +522 ND C4D DOUBLE y 1.350 0.0200 1.350 0.0200 +522 ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +522 CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +522 CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +522 C4D C3D SINGLE y 1.374 0.0147 1.374 0.0147 +522 CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +522 C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +522 C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +522 C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +522 C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +522 CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +522 CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +522 CGD O2D DOUBLE n 1.249 0.0161 1.249 0.0161 +522 CGD O1D SINGLE n 1.249 0.0161 1.249 0.0161 +522 CBA H2 SINGLE n 1.092 0.0100 0.985 0.0125 +522 CBA H3 SINGLE n 1.092 0.0100 0.985 0.0125 +522 CAA H4 SINGLE n 1.092 0.0100 0.983 0.0149 +522 CAA H5 SINGLE n 1.092 0.0100 0.983 0.0149 +522 CHA H6 SINGLE n 1.085 0.0150 0.948 0.0107 +522 CMA H7 SINGLE n 1.092 0.0100 0.971 0.0135 +522 CMA H8 SINGLE n 1.092 0.0100 0.971 0.0135 +522 CMA H9 SINGLE n 1.092 0.0100 0.971 0.0135 +522 CHB H10 SINGLE n 1.085 0.0150 0.948 0.0107 +522 CMB H11 SINGLE n 1.092 0.0100 0.971 0.0135 +522 CMB H12 SINGLE n 1.092 0.0100 0.971 0.0135 +522 CMB H13 SINGLE n 1.092 0.0100 0.971 0.0135 +522 CAB H14 SINGLE n 1.092 0.0100 0.964 0.0149 +522 O1 H15 SINGLE n 0.972 0.0180 0.854 0.0200 +522 CBB H16 SINGLE n 1.092 0.0100 0.964 0.0100 +522 CBB H17 SINGLE n 1.092 0.0100 0.964 0.0100 +522 CBB H18 SINGLE n 1.092 0.0100 0.964 0.0100 +522 CHC H19 SINGLE n 1.085 0.0150 0.948 0.0107 +522 CMC H20 SINGLE n 1.092 0.0100 0.971 0.0135 +522 CMC H21 SINGLE n 1.092 0.0100 0.971 0.0135 +522 CMC H22 SINGLE n 1.092 0.0100 0.971 0.0135 +522 CAC H23 SINGLE n 1.085 0.0150 0.945 0.0100 +522 CBC H24 SINGLE n 1.085 0.0150 0.943 0.0100 +522 CBC H25 SINGLE n 1.085 0.0150 0.943 0.0100 +522 CHD H26 SINGLE n 1.085 0.0150 0.948 0.0107 +522 CMD H27 SINGLE n 1.092 0.0100 0.971 0.0135 +522 CMD H28 SINGLE n 1.092 0.0100 0.971 0.0135 +522 CMD H29 SINGLE n 1.092 0.0100 0.971 0.0135 +522 CAD H30 SINGLE n 1.092 0.0100 0.983 0.0149 +522 CAD H31 SINGLE n 1.092 0.0100 0.983 0.0149 +522 CBD H32 SINGLE n 1.092 0.0100 0.985 0.0125 +522 CBD H33 SINGLE n 1.092 0.0100 0.985 0.0125 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +522 FE NB C1B 127.3755 5.0 +522 FE NB C4B 127.3755 5.0 +522 FE NA C4A 127.3755 5.0 +522 FE NA C1A 127.3755 5.0 +522 FE NC C1C 127.1020 5.0 +522 FE NC C4C 127.1020 5.0 +522 FE ND C4D 127.3755 5.0 +522 FE ND C1D 127.3755 5.0 +522 CBA CGA O1A 117.968 3.00 +522 CBA CGA O2A 117.968 3.00 +522 O1A CGA O2A 124.063 1.82 +522 CAA CBA CGA 114.716 3.00 +522 CAA CBA H2 108.790 1.50 +522 CAA CBA H3 108.790 1.50 +522 CGA CBA H2 108.586 1.50 +522 CGA CBA H3 108.586 1.50 +522 H2 CBA H3 107.505 1.50 +522 C2A CAA CBA 113.932 3.00 +522 C2A CAA H4 109.001 1.50 +522 C2A CAA H5 109.001 1.50 +522 CBA CAA H4 108.631 1.50 +522 CBA CAA H5 108.631 1.50 +522 H4 CAA H5 107.419 2.31 +522 C3A C2A C1A 108.632 3.00 +522 C3A C2A CAA 125.990 1.50 +522 C1A C2A CAA 125.377 3.00 +522 NA C1A C2A 108.743 1.50 +522 NA C1A CHA 122.751 3.00 +522 C2A C1A CHA 128.506 3.00 +522 C1A CHA C4D 124.237 3.00 +522 C1A CHA H6 117.882 3.00 +522 C4D CHA H6 117.882 3.00 +522 CMA C3A C4A 126.624 1.50 +522 CMA C3A C2A 124.744 3.00 +522 C4A C3A C2A 108.632 3.00 +522 C3A CMA H7 109.572 1.50 +522 C3A CMA H8 109.572 1.50 +522 C3A CMA H9 109.572 1.50 +522 H7 CMA H8 109.322 1.87 +522 H7 CMA H9 109.322 1.87 +522 H8 CMA H9 109.322 1.87 +522 CHB C4A C3A 128.506 3.00 +522 CHB C4A NA 122.751 3.00 +522 C3A C4A NA 108.743 1.50 +522 C1B CHB C4A 124.237 3.00 +522 C1B CHB H10 117.882 3.00 +522 C4A CHB H10 117.882 3.00 +522 C2B C1B CHB 128.506 3.00 +522 C2B C1B NB 108.743 1.50 +522 CHB C1B NB 122.751 3.00 +522 CMB C2B C3B 124.624 3.00 +522 CMB C2B C1B 126.744 1.50 +522 C3B C2B C1B 108.632 3.00 +522 C2B CMB H11 109.572 1.50 +522 C2B CMB H12 109.572 1.50 +522 C2B CMB H13 109.572 1.50 +522 H11 CMB H12 109.322 1.87 +522 H11 CMB H13 109.322 1.87 +522 H12 CMB H13 109.322 1.87 +522 CAB C3B C2B 125.684 3.00 +522 CAB C3B C4B 125.684 3.00 +522 C2B C3B C4B 108.632 3.00 +522 O2 CAB CBB 109.581 3.00 +522 O2 CAB C3B 110.491 3.00 +522 O2 CAB H14 109.326 1.50 +522 CBB CAB C3B 112.400 1.50 +522 CBB CAB H14 108.106 1.50 +522 C3B CAB H14 108.777 1.50 +522 O1 O2 CAB 107.891 3.00 +522 O2 O1 H15 105.514 3.00 +522 CAB CBB H16 109.487 1.50 +522 CAB CBB H17 109.487 1.50 +522 CAB CBB H18 109.487 1.50 +522 H16 CBB H17 109.472 1.50 +522 H16 CBB H18 109.472 1.50 +522 H17 CBB H18 109.472 1.50 +522 C4A NA C1A 105.249 3.00 +522 C4D ND C1D 105.249 3.00 +522 CHA C4D ND 122.751 3.00 +522 CHA C4D C3D 128.506 3.00 +522 ND C4D C3D 108.743 1.50 +522 C1B NB C4B 105.249 3.00 +522 C3B C4B NB 108.743 1.50 +522 C3B C4B CHC 128.506 3.00 +522 NB C4B CHC 122.751 3.00 +522 C4B CHC C1C 124.237 3.00 +522 C4B CHC H19 117.882 3.00 +522 C1C CHC H19 117.882 3.00 +522 C1C NC C4C 105.796 3.00 +522 CHC C1C C2C 128.232 3.00 +522 CHC C1C NC 122.477 3.00 +522 C2C C1C NC 109.291 1.50 +522 CMC C2C C1C 126.778 1.50 +522 CMC C2C C3C 125.036 3.00 +522 C1C C2C C3C 108.186 3.00 +522 C2C CMC H20 109.572 1.50 +522 C2C CMC H21 109.572 1.50 +522 C2C CMC H22 109.572 1.50 +522 H20 CMC H21 109.322 1.87 +522 H20 CMC H22 109.322 1.87 +522 H21 CMC H22 109.322 1.87 +522 C2C C3C C4C 107.432 3.00 +522 C2C C3C CAC 125.770 3.00 +522 C4C C3C CAC 126.798 3.00 +522 C3C CAC CBC 127.109 3.00 +522 C3C CAC H23 116.019 1.61 +522 CBC CAC H23 116.872 2.59 +522 CAC CBC H24 119.970 1.50 +522 CAC CBC H25 119.970 1.50 +522 H24 CBC H25 120.061 1.50 +522 NC C4C C3C 109.294 2.29 +522 NC C4C CHD 121.757 3.00 +522 C3C C4C CHD 128.949 3.00 +522 C4C CHD C1D 124.237 3.00 +522 C4C CHD H26 117.882 3.00 +522 C1D CHD H26 117.882 3.00 +522 ND C1D CHD 122.751 3.00 +522 ND C1D C2D 108.743 1.50 +522 CHD C1D C2D 128.506 3.00 +522 C1D C2D C3D 108.632 3.00 +522 C1D C2D CMD 126.624 1.50 +522 C3D C2D CMD 124.744 3.00 +522 C2D CMD H27 109.572 1.50 +522 C2D CMD H28 109.572 1.50 +522 C2D CMD H29 109.572 1.50 +522 H27 CMD H28 109.322 1.87 +522 H27 CMD H29 109.322 1.87 +522 H28 CMD H29 109.322 1.87 +522 C4D C3D C2D 108.632 3.00 +522 C4D C3D CAD 125.377 3.00 +522 C2D C3D CAD 125.990 1.50 +522 C3D CAD CBD 113.932 3.00 +522 C3D CAD H30 109.001 1.50 +522 C3D CAD H31 109.001 1.50 +522 CBD CAD H30 108.631 1.50 +522 CBD CAD H31 108.631 1.50 +522 H30 CAD H31 107.419 2.31 +522 CAD CBD CGD 114.716 3.00 +522 CAD CBD H32 108.790 1.50 +522 CAD CBD H33 108.790 1.50 +522 CGD CBD H32 108.586 1.50 +522 CGD CBD H33 108.586 1.50 +522 H32 CBD H33 107.505 1.50 +522 CBD CGD O2D 117.968 3.00 +522 CBD CGD O1D 117.968 3.00 +522 O2D CGD O1D 124.063 1.82 +522 NC FE NA 172.48 12.51 +522 NC FE NB 89.77 6.92 +522 NC FE ND 89.77 6.92 +522 NA FE NB 89.77 6.92 +522 NA FE ND 89.77 6.92 +522 NB FE ND 172.48 12.51 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +522 sp2_sp2_1 C3A C4A CHB C1B 180.000 5.0 2 +522 const_0 CHB C4A NA C1A 180.000 0.0 1 +522 sp2_sp2_2 C2B C1B CHB C4A 180.000 5.0 2 +522 const_1 CHB C1B C2B CMB 0.000 0.0 1 +522 const_2 CHB C1B NB C4B 180.000 0.0 1 +522 sp2_sp3_1 C3B C2B CMB H11 150.000 20.0 6 +522 const_3 CMB C2B C3B CAB 0.000 0.0 1 +522 sp2_sp3_2 C2B C3B CAB O2 150.000 20.0 6 +522 const_4 CAB C3B C4B CHC 0.000 0.0 1 +522 sp3_sp3_1 CBB CAB O2 O1 180.000 10.0 3 +522 sp3_sp3_2 O2 CAB CBB H16 180.000 10.0 3 +522 sp3_sp3_3 H15 O1 O2 CAB 180.000 10.0 3 +522 sp2_sp3_3 O1A CGA CBA CAA 120.000 20.0 6 +522 const_5 CHA C4D ND C1D 180.000 0.0 1 +522 const_6 CHD C1D ND C4D 180.000 0.0 1 +522 const_7 CAD C3D C4D CHA 0.000 0.0 1 +522 const_8 CHC C4B NB C1B 180.000 0.0 1 +522 sp2_sp2_3 C3B C4B CHC C1C 180.000 5.0 2 +522 sp2_sp2_4 C2C C1C CHC C4B 180.000 5.0 2 +522 const_9 CHC C1C NC C4C 180.000 0.0 1 +522 const_10 CHD C4C NC C1C 180.000 0.0 1 +522 const_11 CHC C1C C2C CMC 0.000 0.0 1 +522 sp2_sp3_4 C1C C2C CMC H20 150.000 20.0 6 +522 const_12 CMC C2C C3C CAC 0.000 0.0 1 +522 sp2_sp2_5 C2C C3C CAC CBC 180.000 5.0 2 +522 const_13 CAC C3C C4C CHD 0.000 0.0 1 +522 sp2_sp2_6 C3C CAC CBC H24 180.000 5.0 2 +522 sp2_sp2_7 NC C4C CHD C1D 0.000 5.0 2 +522 sp2_sp2_8 ND C1D CHD C4C 0.000 5.0 2 +522 const_14 CHD C1D C2D CMD 0.000 0.0 1 +522 sp2_sp3_5 C1D C2D CMD H27 150.000 20.0 6 +522 const_15 CMD C2D C3D CAD 0.000 0.0 1 +522 sp2_sp3_6 C4D C3D CAD CBD -90.000 20.0 6 +522 sp3_sp3_4 C3D CAD CBD CGD 180.000 10.0 3 +522 sp3_sp3_5 C2A CAA CBA CGA 180.000 10.0 3 +522 sp2_sp3_7 O2D CGD CBD CAD 120.000 20.0 6 +522 sp2_sp3_8 C3A C2A CAA CBA -90.000 20.0 6 +522 const_16 CHA C1A C2A CAA 0.000 0.0 1 +522 const_17 CAA C2A C3A CMA 0.000 0.0 1 +522 const_18 CHA C1A NA C4A 180.000 0.0 1 +522 sp2_sp2_9 NA C1A CHA C4D 0.000 5.0 2 +522 sp2_sp2_10 ND C4D CHA C1A 0.000 5.0 2 +522 const_19 CMA C3A C4A CHB 0.000 0.0 1 +522 sp2_sp3_9 C4A C3A CMA H7 150.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +522 chir_1 CAB O2 C3B CBB positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +522 plan-13 FE 0.060 +522 plan-13 NB 0.060 +522 plan-13 C1B 0.060 +522 plan-13 C4B 0.060 +522 plan-14 FE 0.060 +522 plan-14 NA 0.060 +522 plan-14 C4A 0.060 +522 plan-14 C1A 0.060 +522 plan-15 FE 0.060 +522 plan-15 NC 0.060 +522 plan-15 C1C 0.060 +522 plan-15 C4C 0.060 +522 plan-16 FE 0.060 +522 plan-16 ND 0.060 +522 plan-16 C4D 0.060 +522 plan-16 C1D 0.060 +522 plan-1 C1A 0.020 +522 plan-1 C2A 0.020 +522 plan-1 C3A 0.020 +522 plan-1 C4A 0.020 +522 plan-1 CAA 0.020 +522 plan-1 CHA 0.020 +522 plan-1 CHB 0.020 +522 plan-1 CMA 0.020 +522 plan-1 NA 0.020 +522 plan-2 C1B 0.020 +522 plan-2 C2B 0.020 +522 plan-2 C3B 0.020 +522 plan-2 C4B 0.020 +522 plan-2 CAB 0.020 +522 plan-2 CHB 0.020 +522 plan-2 CHC 0.020 +522 plan-2 CMB 0.020 +522 plan-2 NB 0.020 +522 plan-3 C1D 0.020 +522 plan-3 C2D 0.020 +522 plan-3 C3D 0.020 +522 plan-3 C4D 0.020 +522 plan-3 CAD 0.020 +522 plan-3 CHA 0.020 +522 plan-3 CHD 0.020 +522 plan-3 CMD 0.020 +522 plan-3 ND 0.020 +522 plan-4 C1C 0.020 +522 plan-4 C2C 0.020 +522 plan-4 C3C 0.020 +522 plan-4 C4C 0.020 +522 plan-4 CAC 0.020 +522 plan-4 CHC 0.020 +522 plan-4 CHD 0.020 +522 plan-4 CMC 0.020 +522 plan-4 NC 0.020 +522 plan-5 CBA 0.020 +522 plan-5 CGA 0.020 +522 plan-5 O1A 0.020 +522 plan-5 O2A 0.020 +522 plan-6 C1A 0.020 +522 plan-6 C4D 0.020 +522 plan-6 CHA 0.020 +522 plan-6 H6 0.020 +522 plan-7 C1B 0.020 +522 plan-7 C4A 0.020 +522 plan-7 CHB 0.020 +522 plan-7 H10 0.020 +522 plan-8 C1C 0.020 +522 plan-8 C4B 0.020 +522 plan-8 CHC 0.020 +522 plan-8 H19 0.020 +522 plan-9 C3C 0.020 +522 plan-9 CAC 0.020 +522 plan-9 CBC 0.020 +522 plan-9 H23 0.020 +522 plan-10 CAC 0.020 +522 plan-10 CBC 0.020 +522 plan-10 H24 0.020 +522 plan-10 H25 0.020 +522 plan-11 C1D 0.020 +522 plan-11 C4C 0.020 +522 plan-11 CHD 0.020 +522 plan-11 H26 0.020 +522 plan-12 CBD 0.020 +522 plan-12 CGD 0.020 +522 plan-12 O1D 0.020 +522 plan-12 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +522 ring-1 C2A YES +522 ring-1 C1A YES +522 ring-1 C3A YES +522 ring-1 C4A YES +522 ring-1 NA YES +522 ring-2 C1B YES +522 ring-2 C2B YES +522 ring-2 C3B YES +522 ring-2 NB YES +522 ring-2 C4B YES +522 ring-3 ND YES +522 ring-3 C4D YES +522 ring-3 C1D YES +522 ring-3 C2D YES +522 ring-3 C3D YES +522 ring-4 NC YES +522 ring-4 C1C YES +522 ring-4 C2C YES +522 ring-4 C3C YES +522 ring-4 C4C YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +522 acedrg 311 'dictionary generator' +522 'acedrg_database' 12 'data source' +522 rdkit 2019.09.1 'Chemoinformatics tool' +522 servalcat 0.4.93 'optimization tool' +522 metalCoord 0.1.63 'metal coordination analysis' diff --git a/5/5IR.cif b/5/5IR.cif new file mode 100644 index 000000000..e9ac0a7da --- /dev/null +++ b/5/5IR.cif @@ -0,0 +1,448 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +5IR 5IR . NON-POLYMER 55 29 . + +data_comp_5IR +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +5IR IR IR IR IR 1.00 -28.839 -26.824 -15.996 +5IR C1 C1 C CR5 0 -15.417 -29.698 -8.493 +5IR N1 N1 N NH1 0 -16.444 -29.885 -7.645 +5IR O1 O1 O O 0 -14.221 -29.921 -8.251 +5IR S1 S1 S S2 0 -17.705 -26.841 -8.290 +5IR C2 C2 C CH1 0 -17.723 -29.496 -8.198 +5IR N2 N2 N NH1 0 -15.916 -29.236 -9.654 +5IR O2 O2 O O 0 -19.093 -26.112 -14.676 +5IR S2 S2 S S3 0 -25.854 -26.685 -16.471 +5IR C3 C3 C CH2 0 -18.346 -28.300 -7.478 +5IR N3 N3 N NH1 0 -20.631 -24.414 -14.643 +5IR O3 O3 O O 0 -26.318 -25.872 -17.567 +5IR C4 C4 C CH1 0 -17.357 -29.091 -9.651 +5IR N4 N4 N N -1 -26.925 -26.510 -15.277 +5IR O4 O4 O O 0 -25.705 -28.098 -16.722 +5IR C5 C5 C CH1 0 -17.912 -27.645 -9.909 +5IR N5 N5 N N32 1 -29.252 -27.800 -14.240 +5IR C6 C6 C CH2 0 -17.308 -26.826 -11.055 +5IR C7 C7 C CH2 0 -18.037 -25.531 -11.434 +5IR C8 C8 C CH2 0 -17.462 -24.782 -12.656 +5IR C9 C9 C CH2 0 -18.468 -24.065 -13.565 +5IR C10 C10 C C 0 -19.410 -24.959 -14.355 +5IR C11 C11 C CR6 0 -21.859 -25.008 -15.048 +5IR C12 C12 C CR16 0 -22.136 -26.372 -14.946 +5IR C13 C13 C CR16 0 -23.347 -26.881 -15.364 +5IR C14 C14 C CR16 0 -22.822 -24.176 -15.618 +5IR C15 C15 C CR16 0 -24.032 -24.682 -16.044 +5IR C16 C16 C CR6 0 -24.300 -26.039 -15.923 +5IR C27 C27 C CH2 0 -26.852 -27.219 -13.987 +5IR C28 C28 C CH2 0 -28.217 -27.303 -13.333 +5IR HN1 HN1 H H 0 -16.333 -30.206 -6.852 +5IR H2 H2 H H 0 -18.343 -30.264 -8.195 +5IR HN2 HN2 H H 0 -15.405 -29.063 -10.328 +5IR H13 H13 H H 0 -19.333 -28.330 -7.547 +5IR H23 H23 H H 0 -18.095 -28.303 -6.521 +5IR HN3 HN3 H H 0 -20.674 -23.534 -14.579 +5IR H4 H4 H H 0 -17.755 -29.727 -10.293 +5IR H5 H5 H H 0 -18.894 -27.728 -10.084 +5IR HN5 HN5 H H 0 -29.179 -28.669 -14.369 +5IR H261 H261 H H 0 -30.060 -27.619 -13.938 +5IR H16 H16 H H 0 -17.266 -27.398 -11.851 +5IR H26 H26 H H 0 -16.385 -26.599 -10.813 +5IR H17 H17 H H 0 -18.015 -24.921 -10.664 +5IR H27 H27 H H 0 -18.982 -25.741 -11.605 +5IR H18 H18 H H 0 -16.952 -25.417 -13.206 +5IR H28 H28 H H 0 -16.820 -24.117 -12.324 +5IR H19 H19 H H 0 -17.968 -23.509 -14.200 +5IR H29 H29 H H 0 -19.004 -23.458 -13.009 +5IR H12 H12 H H 0 -21.504 -26.948 -14.563 +5IR H13A H13A H H 0 -23.521 -27.797 -15.278 +5IR H14 H14 H H 0 -22.648 -23.256 -15.705 +5IR H15 H15 H H 0 -24.670 -24.108 -16.418 +5IR H127 H127 H H 0 -26.235 -26.747 -13.393 +5IR H227 H227 H H 0 -26.505 -28.121 -14.132 +5IR H128 H128 H H 0 -28.163 -27.897 -12.555 +5IR H228 H228 H H 0 -28.474 -26.414 -13.012 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5IR C1 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +5IR N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +5IR O1 O(C[5]N[5]2) +5IR S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +5IR C2 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +5IR N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +5IR O2 O(CCN) +5IR S2 S(C[6a]C[6a]2)(NC)(O)2 +5IR C3 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +5IR N3 N(C[6a]C[6a]2)(CCO)(H) +5IR O3 O(SC[6a]NO) +5IR C4 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +5IR N4 N(SC[6a]OO)(CCHH) +5IR O4 O(SC[6a]NO) +5IR C5 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +5IR N5 N(CCHH)(H)2 +5IR C6 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +5IR C7 C(CC[5]HH)(CCHH)(H)2 +5IR C8 C(CCHH)2(H)2 +5IR C9 C(CCHH)(CNO)(H)2 +5IR C10 C(NC[6a]H)(CCHH)(O) +5IR C11 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|H<1>} +5IR C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|S<4>} +5IR C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +5IR C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|S<4>} +5IR C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +5IR C16 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +5IR C27 C(CHHN)(NS)(H)2 +5IR C28 C(CHHN)(NHH)(H)2 +5IR HN1 H(N[5]C[5,5]C[5]) +5IR H2 H(C[5,5]C[5,5]C[5]N[5]) +5IR HN2 H(N[5]C[5,5]C[5]) +5IR H13 H(C[5]C[5,5]S[5]H) +5IR H23 H(C[5]C[5,5]S[5]H) +5IR HN3 H(NC[6a]C) +5IR H4 H(C[5,5]C[5,5]C[5]N[5]) +5IR H5 H(C[5]C[5,5]S[5]C) +5IR HN5 H(NCH) +5IR H261 H(NCH) +5IR H16 H(CC[5]CH) +5IR H26 H(CC[5]CH) +5IR H17 H(CCCH) +5IR H27 H(CCCH) +5IR H18 H(CCCH) +5IR H28 H(CCCH) +5IR H19 H(CCCH) +5IR H29 H(CCCH) +5IR H12 H(C[6a]C[6a]2) +5IR H13A H(C[6a]C[6a]2) +5IR H14 H(C[6a]C[6a]2) +5IR H15 H(C[6a]C[6a]2) +5IR H127 H(CCHN) +5IR H227 H(CCHN) +5IR H128 H(CCHN) +5IR H228 H(CCHN) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +5IR IR N4 SINGLE n 2.09 0.06 2.09 0.06 +5IR IR N5 SINGLE n 2.09 0.06 2.09 0.06 +5IR C1 O1 DOUBLE n 1.240 0.0100 1.240 0.0100 +5IR C1 N1 SINGLE n 1.346 0.0100 1.346 0.0100 +5IR S1 C3 SINGLE n 1.787 0.0200 1.787 0.0200 +5IR C2 C3 SINGLE n 1.529 0.0100 1.529 0.0100 +5IR N1 C2 SINGLE n 1.447 0.0100 1.447 0.0100 +5IR N2 C4 SINGLE n 1.446 0.0100 1.446 0.0100 +5IR C1 N2 SINGLE n 1.346 0.0100 1.346 0.0100 +5IR O2 C10 DOUBLE n 1.234 0.0150 1.234 0.0150 +5IR S2 C16 SINGLE n 1.767 0.0100 1.767 0.0100 +5IR S2 N4 SINGLE n 1.610 0.0196 1.610 0.0196 +5IR S2 O3 DOUBLE n 1.441 0.0100 1.441 0.0100 +5IR C2 C4 SINGLE n 1.547 0.0194 1.547 0.0194 +5IR N4 C27 SINGLE n 1.466 0.0200 1.466 0.0200 +5IR S2 O4 DOUBLE n 1.441 0.0100 1.441 0.0100 +5IR C4 C5 SINGLE n 1.556 0.0200 1.556 0.0200 +5IR S1 C5 SINGLE n 1.818 0.0148 1.818 0.0148 +5IR N5 C28 SINGLE n 1.460 0.0200 1.460 0.0200 +5IR C5 C6 SINGLE n 1.519 0.0178 1.519 0.0178 +5IR C6 C7 SINGLE n 1.530 0.0100 1.530 0.0100 +5IR C7 C8 SINGLE n 1.521 0.0200 1.521 0.0200 +5IR C8 C9 SINGLE n 1.517 0.0200 1.517 0.0200 +5IR N3 C10 SINGLE n 1.352 0.0131 1.352 0.0131 +5IR C9 C10 SINGLE n 1.513 0.0100 1.513 0.0100 +5IR C11 C12 DOUBLE y 1.391 0.0100 1.391 0.0100 +5IR N3 C11 SINGLE n 1.414 0.0100 1.414 0.0100 +5IR C12 C13 SINGLE y 1.379 0.0100 1.379 0.0100 +5IR C11 C14 SINGLE y 1.391 0.0100 1.391 0.0100 +5IR C15 C16 SINGLE y 1.389 0.0100 1.389 0.0100 +5IR C14 C15 DOUBLE y 1.379 0.0100 1.379 0.0100 +5IR C13 C16 DOUBLE y 1.389 0.0100 1.389 0.0100 +5IR C27 C28 SINGLE n 1.514 0.0122 1.514 0.0122 +5IR N1 HN1 SINGLE n 1.013 0.0120 0.863 0.0172 +5IR C2 H2 SINGLE n 1.092 0.0100 0.987 0.0184 +5IR N2 HN2 SINGLE n 1.013 0.0120 0.863 0.0172 +5IR C3 H13 SINGLE n 1.092 0.0100 0.990 0.0100 +5IR C3 H23 SINGLE n 1.092 0.0100 0.990 0.0100 +5IR N3 HN3 SINGLE n 1.013 0.0120 0.879 0.0200 +5IR C4 H4 SINGLE n 1.092 0.0100 0.987 0.0184 +5IR C5 H5 SINGLE n 1.092 0.0100 1.000 0.0100 +5IR N5 HN5 SINGLE n 1.018 0.0520 0.881 0.0200 +5IR N5 H261 SINGLE n 1.018 0.0520 0.881 0.0200 +5IR C6 H16 SINGLE n 1.092 0.0100 0.980 0.0163 +5IR C6 H26 SINGLE n 1.092 0.0100 0.980 0.0163 +5IR C7 H17 SINGLE n 1.092 0.0100 0.982 0.0163 +5IR C7 H27 SINGLE n 1.092 0.0100 0.982 0.0163 +5IR C8 H18 SINGLE n 1.092 0.0100 0.982 0.0161 +5IR C8 H28 SINGLE n 1.092 0.0100 0.982 0.0161 +5IR C9 H19 SINGLE n 1.092 0.0100 0.981 0.0172 +5IR C9 H29 SINGLE n 1.092 0.0100 0.981 0.0172 +5IR C12 H12 SINGLE n 1.085 0.0150 0.940 0.0200 +5IR C13 H13A SINGLE n 1.085 0.0150 0.937 0.0168 +5IR C14 H14 SINGLE n 1.085 0.0150 0.940 0.0200 +5IR C15 H15 SINGLE n 1.085 0.0150 0.937 0.0168 +5IR C27 H127 SINGLE n 1.092 0.0100 0.978 0.0136 +5IR C27 H227 SINGLE n 1.092 0.0100 0.978 0.0136 +5IR C28 H128 SINGLE n 1.092 0.0100 0.980 0.0200 +5IR C28 H228 SINGLE n 1.092 0.0100 0.980 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +5IR IR N4 S2 109.47 5.0 +5IR IR N4 C27 109.47 5.0 +5IR IR N5 C28 109.47 5.0 +5IR IR N5 HN5 109.47 5.0 +5IR IR N5 H261 109.47 5.0 +5IR O1 C1 N1 125.896 1.55 +5IR O1 C1 N2 125.896 1.55 +5IR N1 C1 N2 108.208 1.50 +5IR C1 N1 C2 113.758 1.58 +5IR C1 N1 HN1 121.984 3.00 +5IR C2 N1 HN1 124.258 3.00 +5IR C3 S1 C5 89.912 3.00 +5IR C3 C2 N1 114.000 3.00 +5IR C3 C2 C4 108.476 3.00 +5IR C3 C2 H2 110.608 1.50 +5IR N1 C2 C4 102.833 1.50 +5IR N1 C2 H2 110.185 1.50 +5IR C4 C2 H2 110.728 1.50 +5IR C4 N2 C1 113.758 1.58 +5IR C4 N2 HN2 124.258 3.00 +5IR C1 N2 HN2 121.984 3.00 +5IR C16 S2 N4 108.006 1.50 +5IR C16 S2 O3 107.730 1.50 +5IR C16 S2 O4 107.730 1.50 +5IR N4 S2 O3 106.793 1.83 +5IR N4 S2 O4 106.793 1.83 +5IR O3 S2 O4 117.836 2.55 +5IR S1 C3 C2 106.405 3.00 +5IR S1 C3 H13 110.460 1.50 +5IR S1 C3 H23 110.460 1.50 +5IR C2 C3 H13 110.391 1.50 +5IR C2 C3 H23 110.391 1.50 +5IR H13 C3 H23 108.555 1.50 +5IR C10 N3 C11 127.435 2.24 +5IR C10 N3 HN3 116.528 2.57 +5IR C11 N3 HN3 116.038 3.00 +5IR N2 C4 C2 102.833 1.50 +5IR N2 C4 C5 114.000 3.00 +5IR N2 C4 H4 110.185 1.50 +5IR C2 C4 C5 108.461 1.50 +5IR C2 C4 H4 110.728 1.50 +5IR C5 C4 H4 110.742 1.50 +5IR S2 N4 C27 121.712 3.00 +5IR C4 C5 S1 104.439 3.00 +5IR C4 C5 C6 115.638 3.00 +5IR C4 C5 H5 108.008 1.50 +5IR S1 C5 C6 112.468 3.00 +5IR S1 C5 H5 107.905 1.50 +5IR C6 C5 H5 107.958 1.50 +5IR C28 N5 HN5 110.354 3.00 +5IR C28 N5 H261 110.354 3.00 +5IR HN5 N5 H261 108.079 3.00 +5IR C5 C6 C7 114.367 3.00 +5IR C5 C6 H16 108.636 1.50 +5IR C5 C6 H26 108.636 1.50 +5IR C7 C6 H16 108.645 1.50 +5IR C7 C6 H26 108.645 1.50 +5IR H16 C6 H26 107.591 1.50 +5IR C6 C7 C8 112.579 3.00 +5IR C6 C7 H17 109.093 1.50 +5IR C6 C7 H27 109.093 1.50 +5IR C8 C7 H17 108.661 1.50 +5IR C8 C7 H27 108.661 1.50 +5IR H17 C7 H27 107.572 1.94 +5IR C7 C8 C9 113.986 3.00 +5IR C7 C8 H18 108.606 1.80 +5IR C7 C8 H28 108.606 1.80 +5IR C9 C8 H18 108.843 1.50 +5IR C9 C8 H28 108.843 1.50 +5IR H18 C8 H28 107.566 1.82 +5IR C8 C9 C10 113.762 2.73 +5IR C8 C9 H19 108.951 1.50 +5IR C8 C9 H29 108.951 1.50 +5IR C10 C9 H19 108.881 1.50 +5IR C10 C9 H29 108.881 1.50 +5IR H19 C9 H29 107.827 1.56 +5IR O2 C10 N3 123.016 1.50 +5IR O2 C10 C9 122.344 1.50 +5IR N3 C10 C9 114.640 1.50 +5IR C12 C11 N3 120.345 3.00 +5IR C12 C11 C14 119.310 1.50 +5IR N3 C11 C14 120.345 3.00 +5IR C11 C12 C13 120.222 1.50 +5IR C11 C12 H12 119.778 1.50 +5IR C13 C12 H12 120.000 1.50 +5IR C12 C13 C16 119.906 1.50 +5IR C12 C13 H13A 119.946 1.50 +5IR C16 C13 H13A 120.147 1.50 +5IR C11 C14 C15 120.222 1.50 +5IR C11 C14 H14 119.778 1.50 +5IR C15 C14 H14 120.000 1.50 +5IR C16 C15 C14 119.906 1.50 +5IR C16 C15 H15 120.147 1.50 +5IR C14 C15 H15 119.946 1.50 +5IR S2 C16 C15 119.783 1.50 +5IR S2 C16 C13 119.783 1.50 +5IR C15 C16 C13 120.434 1.50 +5IR N4 C27 C28 110.779 3.00 +5IR N4 C27 H127 109.345 1.50 +5IR N4 C27 H227 109.345 1.50 +5IR C28 C27 H127 109.400 1.51 +5IR C28 C27 H227 109.400 1.51 +5IR H127 C27 H227 108.058 2.73 +5IR N5 C28 C27 111.845 3.00 +5IR N5 C28 H128 109.017 2.84 +5IR N5 C28 H228 109.017 2.84 +5IR C27 C28 H128 109.049 1.50 +5IR C27 C28 H228 109.049 1.50 +5IR H128 C28 H228 107.773 2.83 +5IR N4 IR N5 101.54 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +5IR sp2_sp2_1 O1 C1 N1 C2 180.000 5.0 1 +5IR sp2_sp2_2 O1 C1 N2 C4 180.000 5.0 1 +5IR sp3_sp3_1 N2 C4 C5 C6 -60.000 10.0 3 +5IR sp2_sp3_1 S2 N4 C27 C28 120.000 20.0 6 +5IR sp3_sp3_2 C4 C5 C6 C7 180.000 10.0 3 +5IR sp3_sp3_3 C27 C28 N5 HN5 180.000 10.0 3 +5IR sp3_sp3_4 C5 C6 C7 C8 180.000 10.0 3 +5IR sp3_sp3_5 C6 C7 C8 C9 180.000 10.0 3 +5IR sp3_sp3_6 C7 C8 C9 C10 180.000 10.0 3 +5IR sp2_sp3_2 O2 C10 C9 C8 120.000 20.0 6 +5IR sp2_sp3_3 C1 N1 C2 C3 120.000 20.0 6 +5IR const_0 N3 C11 C12 C13 180.000 0.0 1 +5IR const_1 N3 C11 C14 C15 180.000 0.0 1 +5IR const_2 C11 C12 C13 C16 0.000 0.0 1 +5IR const_3 C12 C13 C16 S2 180.000 0.0 1 +5IR const_4 C11 C14 C15 C16 0.000 0.0 1 +5IR const_5 C14 C15 C16 S2 180.000 0.0 1 +5IR sp3_sp3_7 N4 C27 C28 N5 180.000 10.0 3 +5IR sp3_sp3_8 C6 C5 S1 C3 60.000 10.0 3 +5IR sp3_sp3_9 C2 C3 S1 C5 60.000 10.0 3 +5IR sp3_sp3_10 C3 C2 C4 N2 180.000 10.0 3 +5IR sp3_sp3_11 N1 C2 C3 S1 180.000 10.0 3 +5IR sp2_sp3_4 C1 N2 C4 C2 0.000 20.0 6 +5IR sp2_sp3_5 C27 N4 S2 O3 120.000 20.0 6 +5IR sp2_sp3_6 C15 C16 S2 N4 30.000 20.0 6 +5IR sp2_sp2_3 O2 C10 N3 C11 0.000 5.0 2 +5IR sp2_sp2_4 C12 C11 N3 C10 180.000 5.0 2 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +5IR chir_1 C2 N1 C3 C4 negative +5IR chir_2 S2 O3 O4 N4 both +5IR chir_3 C4 N2 C5 C2 positive +5IR chir_4 C5 S1 C4 C6 positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +5IR plan-1 C11 0.020 +5IR plan-1 C12 0.020 +5IR plan-1 C13 0.020 +5IR plan-1 C14 0.020 +5IR plan-1 C15 0.020 +5IR plan-1 C16 0.020 +5IR plan-1 H12 0.020 +5IR plan-1 H13A 0.020 +5IR plan-1 H14 0.020 +5IR plan-1 H15 0.020 +5IR plan-1 N3 0.020 +5IR plan-1 S2 0.020 +5IR plan-2 C1 0.020 +5IR plan-2 N1 0.020 +5IR plan-2 N2 0.020 +5IR plan-2 O1 0.020 +5IR plan-3 C1 0.020 +5IR plan-3 C2 0.020 +5IR plan-3 HN1 0.020 +5IR plan-3 N1 0.020 +5IR plan-4 C1 0.020 +5IR plan-4 C4 0.020 +5IR plan-4 HN2 0.020 +5IR plan-4 N2 0.020 +5IR plan-5 C10 0.020 +5IR plan-5 C11 0.020 +5IR plan-5 HN3 0.020 +5IR plan-5 N3 0.020 +5IR plan-6 C10 0.020 +5IR plan-6 C9 0.020 +5IR plan-6 N3 0.020 +5IR plan-6 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +5IR ring-1 C1 NO +5IR ring-1 N1 NO +5IR ring-1 C2 NO +5IR ring-1 N2 NO +5IR ring-1 C4 NO +5IR ring-2 S1 NO +5IR ring-2 C2 NO +5IR ring-2 C3 NO +5IR ring-2 C4 NO +5IR ring-2 C5 NO +5IR ring-3 C11 YES +5IR ring-3 C12 YES +5IR ring-3 C13 YES +5IR ring-3 C14 YES +5IR ring-3 C15 YES +5IR ring-3 C16 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5IR acedrg 311 'dictionary generator' +5IR 'acedrg_database' 12 'data source' +5IR rdkit 2019.09.1 'Chemoinformatics tool' +5IR servalcat 0.4.93 'optimization tool' +5IR metalCoord 0.1.63 'metal coordination analysis' diff --git a/5/5L1.cif b/5/5L1.cif new file mode 100644 index 000000000..93b31984a --- /dev/null +++ b/5/5L1.cif @@ -0,0 +1,541 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +5L1 5L1 . NON-POLYMER 62 38 . + +data_comp_5L1 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +5L1 PT1 PT1 PT PT 3.00 2.427 0.510 -7.798 +5L1 N7 N7 N NR5 0 2.719 -2.493 -6.551 +5L1 N6 N6 N NR5 1 3.958 -1.058 -5.413 +5L1 N5 N5 N NRD6 0 4.683 1.151 -5.766 +5L1 N3 N3 N NR5 0 1.460 -1.059 -10.362 +5L1 C19 C19 C CR5 -1 2.523 -0.600 -9.627 +5L1 N1 N1 N NRD6 1 2.013 2.263 -8.949 +5L1 C28 C28 C CR5 -1 3.068 -1.152 -6.480 +5L1 N4 N4 N NR5 1 3.644 -0.774 -10.372 +5L1 C25 C25 C CR6 0 4.655 0.129 -4.918 +5L1 N2 N2 N NRD6 0 -0.176 -0.459 -8.791 +5L1 C27 C27 C CR15 0 3.380 -3.185 -5.613 +5L1 C11 C11 C CR6 -1 1.541 1.802 -6.347 +5L1 C17 C17 C CR15 0 1.984 -1.527 -11.565 +5L1 C18 C18 C CR15 0 3.312 -1.331 -11.548 +5L1 C15 C15 C CR16 0 -0.929 -1.693 -10.707 +5L1 C24 C24 C CR16 0 5.173 0.173 -3.629 +5L1 C26 C26 C CR15 0 4.148 -2.345 -4.920 +5L1 C16 C16 C CR6 0 0.056 -1.082 -9.943 +5L1 C14 C14 C CR16 0 -2.223 -1.661 -10.220 +5L1 C29 C29 C CH3 0 1.777 -3.086 -7.501 +5L1 C23 C23 C CR16 0 5.796 1.339 -3.230 +5L1 C20 C20 C CH3 0 4.981 -0.384 -9.922 +5L1 C22 C22 C CR16 0 5.860 2.404 -4.098 +5L1 C5 C5 C CR6 0 1.426 3.282 -8.280 +5L1 C21 C21 C CR16 0 5.300 2.268 -5.342 +5L1 C6 C6 C CR6 0 1.351 3.094 -6.800 +5L1 F2 F2 F F 0 1.312 2.341 -2.757 +5L1 C13 C13 C CR16 0 -2.486 -1.030 -9.025 +5L1 C10 C10 C CR16 0 1.481 1.561 -4.985 +5L1 C12 C12 C CR16 0 -1.445 -0.452 -8.351 +5L1 C1 C1 C CR16 0 2.106 2.380 -10.292 +5L1 F1 F1 F F 0 1.102 5.433 -6.275 +5L1 C4 C4 C CR16 0 0.824 4.341 -8.963 +5L1 C9 C9 C CR6 0 1.336 2.598 -4.092 +5L1 C7 C7 C CR6 0 1.231 4.141 -5.887 +5L1 C8 C8 C CR16 0 1.204 3.893 -4.530 +5L1 C3 C3 C CR16 0 0.919 4.412 -10.336 +5L1 C2 C2 C CR16 0 1.565 3.415 -11.013 +5L1 H27 H27 H H 0 3.307 -4.116 -5.475 +5L1 H17 H17 H H 0 1.495 -1.904 -12.278 +5L1 H18 H18 H H 0 3.918 -1.550 -12.238 +5L1 H15 H15 H H 0 -0.727 -2.127 -11.527 +5L1 H24 H24 H H 0 5.120 -0.574 -3.045 +5L1 H26 H26 H H 0 4.711 -2.590 -4.203 +5L1 H14 H14 H H 0 -2.922 -2.068 -10.708 +5L1 H3C H3C H H 0 1.510 -3.966 -7.195 +5L1 H3A H3A H H 0 2.194 -3.165 -8.371 +5L1 H3B H3B H H 0 0.993 -2.525 -7.567 +5L1 H23 H23 H H 0 6.173 1.402 -2.367 +5L1 H2A H2A H H 0 4.923 0.402 -9.358 +5L1 H2B H2B H H 0 5.534 -0.186 -10.693 +5L1 H2C H2C H H 0 5.379 -1.111 -9.420 +5L1 H22 H22 H H 0 6.280 3.210 -3.844 +5L1 H21 H21 H H 0 5.345 2.999 -5.935 +5L1 H13 H13 H H 0 -3.363 -0.995 -8.679 +5L1 H10 H10 H H 0 1.577 0.684 -4.653 +5L1 H12 H12 H H 0 -1.627 -0.019 -7.533 +5L1 H1 H1 H H 0 2.549 1.706 -10.768 +5L1 H4 H4 H H 0 0.383 5.021 -8.492 +5L1 H8 H8 H H 0 1.099 4.589 -3.927 +5L1 H3 H3 H H 0 0.539 5.139 -10.802 +5L1 H2 H2 H H 0 1.640 3.439 -11.953 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5L1 N7 N[5](C[5]C[5]H)(C[5]N[5])(CH3){1|C<3>,1|H<1>} +5L1 N6 N[5](C[6a]C[6a]N[6a])(C[5]C[5]H)(C[5]N[5]){1|C<4>,2|C<3>,2|H<1>} +5L1 N5 N[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>} +5L1 N3 N[5](C[6a]C[6a]N[6a])(C[5]C[5]H)(C[5]N[5]){1|C<4>,2|C<3>,2|H<1>} +5L1 C19 C[5](N[5]C[6a]C[5])(N[5]C[5]C){1|C<3>,1|N<2>,2|H<1>} +5L1 N1 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>} +5L1 C28 C[5](N[5]C[6a]C[5])(N[5]C[5]C){1|C<3>,1|N<2>,2|H<1>} +5L1 N4 N[5](C[5]C[5]H)(C[5]N[5])(CH3){1|C<3>,1|H<1>} +5L1 C25 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(N[5]C[5]2){1|N<3>,2|C<3>,3|H<1>} +5L1 N2 N[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>} +5L1 C27 C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<3>} +5L1 C11 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|F<1>} +5L1 C17 C[5](N[5]C[6a]C[5])(C[5]N[5]H)(H){1|C<3>,1|C<4>,1|N<2>} +5L1 C18 C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<3>} +5L1 C15 C[6a](C[6a]N[6a]N[5])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +5L1 C24 C[6a](C[6a]N[6a]N[5])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +5L1 C26 C[5](N[5]C[6a]C[5])(C[5]N[5]H)(H){1|C<3>,1|C<4>,1|N<2>} +5L1 C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(N[5]C[5]2){1|N<3>,2|C<3>,3|H<1>} +5L1 C14 C[6a](C[6a]C[6a]H)2(H){1|H<1>,1|N<2>,1|N<3>} +5L1 C29 C(N[5]C[5]2)(H)3 +5L1 C23 C[6a](C[6a]C[6a]H)2(H){1|H<1>,1|N<2>,1|N<3>} +5L1 C20 C(N[5]C[5]2)(H)3 +5L1 C22 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +5L1 C5 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|F<1>,2|H<1>,3|C<3>} +5L1 C21 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +5L1 C6 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]F)(C[6a]C[6a]){3|C<3>,3|H<1>} +5L1 F2 F(C[6a]C[6a]2) +5L1 C13 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +5L1 C10 C[6a](C[6a]C[6a]F)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +5L1 C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +5L1 C1 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +5L1 F1 F(C[6a]C[6a]2) +5L1 C4 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +5L1 C9 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|F<1>} +5L1 C7 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(F){1|F<1>,1|N<2>,2|C<3>} +5L1 C8 C[6a](C[6a]C[6a]F)2(H){1|C<2>,1|C<3>,1|H<1>} +5L1 C3 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +5L1 C2 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +5L1 H27 H(C[5]C[5]N[5]) +5L1 H17 H(C[5]C[5]N[5]) +5L1 H18 H(C[5]C[5]N[5]) +5L1 H15 H(C[6a]C[6a]2) +5L1 H24 H(C[6a]C[6a]2) +5L1 H26 H(C[5]C[5]N[5]) +5L1 H14 H(C[6a]C[6a]2) +5L1 H3C H(CN[5]HH) +5L1 H3A H(CN[5]HH) +5L1 H3B H(CN[5]HH) +5L1 H23 H(C[6a]C[6a]2) +5L1 H2A H(CN[5]HH) +5L1 H2B H(CN[5]HH) +5L1 H2C H(CN[5]HH) +5L1 H22 H(C[6a]C[6a]2) +5L1 H21 H(C[6a]C[6a]N[6a]) +5L1 H13 H(C[6a]C[6a]2) +5L1 H10 H(C[6a]C[6a]2) +5L1 H12 H(C[6a]C[6a]N[6a]) +5L1 H1 H(C[6a]C[6a]N[6a]) +5L1 H4 H(C[6a]C[6a]2) +5L1 H8 H(C[6a]C[6a]2) +5L1 H3 H(C[6a]C[6a]2) +5L1 H2 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +5L1 C19 PT1 SINGLE n 2.04 0.06 2.04 0.06 +5L1 N1 PT1 SINGLE n 2.06 0.03 2.06 0.03 +5L1 PT1 C28 SINGLE n 1.96 0.05 1.96 0.05 +5L1 PT1 C11 SINGLE n 2.04 0.06 2.04 0.06 +5L1 C17 C18 DOUBLE y 1.339 0.0150 1.339 0.0150 +5L1 N4 C18 SINGLE y 1.343 0.0143 1.343 0.0143 +5L1 N3 C17 SINGLE y 1.385 0.0130 1.385 0.0130 +5L1 C1 C2 SINGLE y 1.376 0.0147 1.376 0.0147 +5L1 C3 C2 DOUBLE y 1.373 0.0140 1.373 0.0140 +5L1 C15 C14 DOUBLE y 1.383 0.0178 1.383 0.0178 +5L1 C15 C16 SINGLE y 1.378 0.0148 1.378 0.0148 +5L1 N4 C20 SINGLE n 1.463 0.0100 1.463 0.0100 +5L1 C19 N4 DOUBLE y 1.362 0.0200 1.362 0.0200 +5L1 C14 C13 SINGLE y 1.379 0.0142 1.379 0.0142 +5L1 N1 C1 DOUBLE y 1.341 0.0161 1.341 0.0161 +5L1 C4 C3 SINGLE y 1.380 0.0125 1.380 0.0125 +5L1 N3 C16 SINGLE n 1.430 0.0200 1.430 0.0200 +5L1 N3 C19 SINGLE y 1.362 0.0200 1.362 0.0200 +5L1 N2 C16 DOUBLE y 1.326 0.0123 1.326 0.0123 +5L1 C13 C12 DOUBLE y 1.373 0.0197 1.373 0.0197 +5L1 N1 C5 SINGLE y 1.348 0.0131 1.348 0.0131 +5L1 C5 C4 DOUBLE y 1.389 0.0116 1.389 0.0116 +5L1 N2 C12 SINGLE y 1.343 0.0124 1.343 0.0124 +5L1 N7 C29 SINGLE n 1.463 0.0100 1.463 0.0100 +5L1 C5 C6 SINGLE n 1.488 0.0100 1.488 0.0100 +5L1 N7 C28 SINGLE y 1.362 0.0200 1.362 0.0200 +5L1 N7 C27 SINGLE y 1.343 0.0143 1.343 0.0143 +5L1 C11 C6 DOUBLE y 1.391 0.0200 1.391 0.0200 +5L1 C6 C7 SINGLE y 1.386 0.0104 1.386 0.0104 +5L1 N6 C28 DOUBLE y 1.362 0.0200 1.362 0.0200 +5L1 C11 C10 SINGLE y 1.391 0.0200 1.391 0.0200 +5L1 F1 C7 SINGLE n 1.356 0.0143 1.356 0.0143 +5L1 C27 C26 DOUBLE y 1.339 0.0150 1.339 0.0150 +5L1 C7 C8 DOUBLE y 1.378 0.0100 1.378 0.0100 +5L1 N6 C26 SINGLE y 1.385 0.0130 1.385 0.0130 +5L1 N6 C25 SINGLE n 1.430 0.0200 1.430 0.0200 +5L1 N5 C25 DOUBLE y 1.326 0.0123 1.326 0.0123 +5L1 N5 C21 SINGLE y 1.343 0.0124 1.343 0.0124 +5L1 C10 C9 DOUBLE y 1.376 0.0108 1.376 0.0108 +5L1 C25 C24 SINGLE y 1.378 0.0148 1.378 0.0148 +5L1 C9 C8 SINGLE y 1.372 0.0100 1.372 0.0100 +5L1 C22 C21 DOUBLE y 1.373 0.0197 1.373 0.0197 +5L1 F2 C9 SINGLE n 1.360 0.0122 1.360 0.0122 +5L1 C24 C23 DOUBLE y 1.383 0.0178 1.383 0.0178 +5L1 C23 C22 SINGLE y 1.379 0.0142 1.379 0.0142 +5L1 C27 H27 SINGLE n 1.085 0.0150 0.944 0.0137 +5L1 C17 H17 SINGLE n 1.085 0.0150 0.944 0.0137 +5L1 C18 H18 SINGLE n 1.085 0.0150 0.944 0.0137 +5L1 C15 H15 SINGLE n 1.085 0.0150 0.950 0.0100 +5L1 C24 H24 SINGLE n 1.085 0.0150 0.950 0.0100 +5L1 C26 H26 SINGLE n 1.085 0.0150 0.944 0.0137 +5L1 C14 H14 SINGLE n 1.085 0.0150 0.944 0.0187 +5L1 C29 H3C SINGLE n 1.092 0.0100 0.969 0.0154 +5L1 C29 H3A SINGLE n 1.092 0.0100 0.969 0.0154 +5L1 C29 H3B SINGLE n 1.092 0.0100 0.969 0.0154 +5L1 C23 H23 SINGLE n 1.085 0.0150 0.944 0.0187 +5L1 C20 H2A SINGLE n 1.092 0.0100 0.969 0.0154 +5L1 C20 H2B SINGLE n 1.092 0.0100 0.969 0.0154 +5L1 C20 H2C SINGLE n 1.092 0.0100 0.969 0.0154 +5L1 C22 H22 SINGLE n 1.085 0.0150 0.943 0.0187 +5L1 C21 H21 SINGLE n 1.085 0.0150 0.943 0.0175 +5L1 C13 H13 SINGLE n 1.085 0.0150 0.943 0.0187 +5L1 C10 H10 SINGLE n 1.085 0.0150 0.943 0.0200 +5L1 C12 H12 SINGLE n 1.085 0.0150 0.943 0.0175 +5L1 C1 H1 SINGLE n 1.085 0.0150 0.944 0.0200 +5L1 C4 H4 SINGLE n 1.085 0.0150 0.943 0.0188 +5L1 C8 H8 SINGLE n 1.085 0.0150 0.927 0.0200 +5L1 C3 H3 SINGLE n 1.085 0.0150 0.943 0.0195 +5L1 C2 H2 SINGLE n 1.085 0.0150 0.943 0.0187 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +5L1 PT1 C19 N4 125.7385 5.0 +5L1 PT1 C19 N3 125.7385 5.0 +5L1 PT1 N1 C1 121.0725 5.0 +5L1 PT1 N1 C5 121.0725 5.0 +5L1 PT1 C28 N7 125.7385 5.0 +5L1 PT1 C28 N6 125.7385 5.0 +5L1 PT1 C11 C6 119.6745 5.0 +5L1 PT1 C11 C10 119.6745 5.0 +5L1 C29 N7 C28 123.844 3.00 +5L1 C29 N7 C27 127.633 1.61 +5L1 C28 N7 C27 108.523 3.00 +5L1 C28 N6 C26 108.523 3.00 +5L1 C28 N6 C25 125.667 2.93 +5L1 C26 N6 C25 125.810 1.50 +5L1 C25 N5 C21 116.210 1.50 +5L1 C17 N3 C16 125.810 1.50 +5L1 C17 N3 C19 108.523 3.00 +5L1 C16 N3 C19 125.667 2.93 +5L1 N4 C19 N3 108.523 3.00 +5L1 C1 N1 C5 117.855 1.50 +5L1 N7 C28 N6 108.523 3.00 +5L1 C18 N4 C20 127.633 1.61 +5L1 C18 N4 C19 108.523 3.00 +5L1 C20 N4 C19 123.844 3.00 +5L1 N6 C25 N5 114.415 1.50 +5L1 N6 C25 C24 120.735 1.50 +5L1 N5 C25 C24 124.849 1.50 +5L1 C16 N2 C12 116.210 1.50 +5L1 N7 C27 C26 107.274 1.50 +5L1 N7 C27 H27 126.141 2.56 +5L1 C26 C27 H27 126.585 1.50 +5L1 C6 C11 C10 120.651 3.00 +5L1 C18 C17 N3 107.156 1.50 +5L1 C18 C17 H17 126.279 1.50 +5L1 N3 C17 H17 126.565 1.50 +5L1 C17 C18 N4 107.274 1.50 +5L1 C17 C18 H18 126.585 1.50 +5L1 N4 C18 H18 126.141 2.56 +5L1 C14 C15 C16 117.092 1.57 +5L1 C14 C15 H15 121.411 1.50 +5L1 C16 C15 H15 121.496 1.50 +5L1 C25 C24 C23 117.092 1.57 +5L1 C25 C24 H24 121.496 1.50 +5L1 C23 C24 H24 121.411 1.50 +5L1 C27 C26 N6 107.156 1.50 +5L1 C27 C26 H26 126.279 1.50 +5L1 N6 C26 H26 126.565 1.50 +5L1 C15 C16 N3 120.735 1.50 +5L1 C15 C16 N2 124.849 1.50 +5L1 N3 C16 N2 114.415 1.50 +5L1 C15 C14 C13 119.560 1.50 +5L1 C15 C14 H14 120.055 1.50 +5L1 C13 C14 H14 120.386 1.50 +5L1 N7 C29 H3C 109.806 3.00 +5L1 N7 C29 H3A 109.806 3.00 +5L1 N7 C29 H3B 109.806 3.00 +5L1 H3C C29 H3A 109.447 1.93 +5L1 H3C C29 H3B 109.447 1.93 +5L1 H3A C29 H3B 109.447 1.93 +5L1 C24 C23 C22 119.560 1.50 +5L1 C24 C23 H23 120.055 1.50 +5L1 C22 C23 H23 120.386 1.50 +5L1 N4 C20 H2A 109.806 3.00 +5L1 N4 C20 H2B 109.806 3.00 +5L1 N4 C20 H2C 109.806 3.00 +5L1 H2A C20 H2B 109.447 1.93 +5L1 H2A C20 H2C 109.447 1.93 +5L1 H2B C20 H2C 109.447 1.93 +5L1 C21 C22 C23 118.611 1.50 +5L1 C21 C22 H22 120.627 1.50 +5L1 C23 C22 H22 120.762 1.50 +5L1 N1 C5 C4 121.448 1.50 +5L1 N1 C5 C6 116.843 1.81 +5L1 C4 C5 C6 121.708 1.50 +5L1 N5 C21 C22 123.678 1.50 +5L1 N5 C21 H21 118.016 1.50 +5L1 C22 C21 H21 118.306 1.50 +5L1 C5 C6 C11 119.557 2.44 +5L1 C5 C6 C7 119.792 1.50 +5L1 C11 C6 C7 120.651 1.63 +5L1 C14 C13 C12 118.611 1.50 +5L1 C14 C13 H13 120.762 1.50 +5L1 C12 C13 H13 120.627 1.50 +5L1 C11 C10 C9 120.651 1.63 +5L1 C11 C10 H10 120.364 1.50 +5L1 C9 C10 H10 118.985 1.50 +5L1 C13 C12 N2 123.678 1.50 +5L1 C13 C12 H12 118.306 1.50 +5L1 N2 C12 H12 118.016 1.50 +5L1 C2 C1 N1 123.660 1.50 +5L1 C2 C1 H1 118.470 1.50 +5L1 N1 C1 H1 117.868 1.86 +5L1 C3 C4 C5 119.290 1.50 +5L1 C3 C4 H4 120.508 1.50 +5L1 C5 C4 H4 120.202 1.50 +5L1 C10 C9 C8 119.875 1.50 +5L1 C10 C9 F2 120.542 2.71 +5L1 C8 C9 F2 119.583 1.50 +5L1 C6 C7 F1 120.735 1.50 +5L1 C6 C7 C8 120.656 1.61 +5L1 F1 C7 C8 118.608 1.50 +5L1 C7 C8 C9 117.517 1.50 +5L1 C7 C8 H8 121.154 1.50 +5L1 C9 C8 H8 121.329 1.50 +5L1 C2 C3 C4 119.268 1.50 +5L1 C2 C3 H3 120.459 1.50 +5L1 C4 C3 H3 120.272 1.50 +5L1 C1 C2 C3 118.490 1.50 +5L1 C1 C2 H2 120.683 1.50 +5L1 C3 C2 H2 120.818 1.50 +5L1 C19 PT1 N1 86.84 6.96 +5L1 C19 PT1 C28 93.21 4.39 +5L1 C19 PT1 C11 180.0 9.9 +5L1 N1 PT1 C28 174.72 2.6 +5L1 N1 PT1 C11 86.84 6.96 +5L1 C28 PT1 C11 93.21 4.39 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +5L1 const_0 C26 C27 N7 C29 180.000 0.0 1 +5L1 sp2_sp3_1 C28 N7 C29 H3C 150.000 20.0 6 +5L1 const_1 N6 C28 N7 C29 180.000 0.0 1 +5L1 const_2 N6 C26 C27 N7 0.000 0.0 1 +5L1 const_3 C10 C11 C6 C5 180.000 0.0 1 +5L1 const_4 C9 C10 C11 C6 0.000 0.0 1 +5L1 const_5 N3 C17 C18 N4 0.000 0.0 1 +5L1 const_6 C14 C15 C16 N3 180.000 0.0 1 +5L1 const_7 C13 C14 C15 C16 0.000 0.0 1 +5L1 const_8 C22 C23 C24 C25 0.000 0.0 1 +5L1 const_9 C12 C13 C14 C15 0.000 0.0 1 +5L1 const_10 C27 C26 N6 C28 0.000 0.0 1 +5L1 const_11 N7 C28 N6 C26 0.000 0.0 1 +5L1 sp2_sp2_1 N5 C25 N6 C28 180.000 5.0 2 +5L1 const_12 C21 C22 C23 C24 0.000 0.0 1 +5L1 const_13 N5 C21 C22 C23 0.000 0.0 1 +5L1 sp2_sp2_2 N1 C5 C6 C11 180.000 5.0 2 +5L1 const_14 C3 C4 C5 N1 0.000 0.0 1 +5L1 const_15 C5 C6 C7 F1 0.000 0.0 1 +5L1 const_16 N2 C12 C13 C14 0.000 0.0 1 +5L1 const_17 C11 C10 C9 F2 180.000 0.0 1 +5L1 const_18 C22 C21 N5 C25 0.000 0.0 1 +5L1 const_19 N6 C25 N5 C21 180.000 0.0 1 +5L1 const_20 N1 C1 C2 C3 0.000 0.0 1 +5L1 const_21 C2 C3 C4 C5 0.000 0.0 1 +5L1 const_22 C7 C8 C9 F2 180.000 0.0 1 +5L1 const_23 F1 C7 C8 C9 180.000 0.0 1 +5L1 const_24 C1 C2 C3 C4 0.000 0.0 1 +5L1 const_25 C18 C17 N3 C16 180.000 0.0 1 +5L1 sp2_sp2_3 C15 C16 N3 C17 180.000 5.0 2 +5L1 const_26 N4 C19 N3 C17 0.000 0.0 1 +5L1 const_27 N3 C19 N4 C20 180.000 0.0 1 +5L1 const_28 C4 C5 N1 C1 0.000 0.0 1 +5L1 const_29 C2 C1 N1 C5 0.000 0.0 1 +5L1 const_30 C17 C18 N4 C20 180.000 0.0 1 +5L1 sp2_sp3_2 C18 N4 C20 H2A 150.000 20.0 6 +5L1 const_31 C23 C24 C25 N6 180.000 0.0 1 +5L1 const_32 C15 C16 N2 C12 0.000 0.0 1 +5L1 const_33 C13 C12 N2 C16 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +5L1 plan-7 PT1 0.060 +5L1 plan-7 C19 0.060 +5L1 plan-7 N4 0.060 +5L1 plan-7 N3 0.060 +5L1 plan-8 PT1 0.060 +5L1 plan-8 N1 0.060 +5L1 plan-8 C1 0.060 +5L1 plan-8 C5 0.060 +5L1 plan-9 PT1 0.060 +5L1 plan-9 C28 0.060 +5L1 plan-9 N7 0.060 +5L1 plan-9 N6 0.060 +5L1 plan-10 PT1 0.060 +5L1 plan-10 C11 0.060 +5L1 plan-10 C6 0.060 +5L1 plan-10 C10 0.060 +5L1 plan-1 C25 0.020 +5L1 plan-1 C26 0.020 +5L1 plan-1 C27 0.020 +5L1 plan-1 C28 0.020 +5L1 plan-1 C29 0.020 +5L1 plan-1 H26 0.020 +5L1 plan-1 H27 0.020 +5L1 plan-1 N6 0.020 +5L1 plan-1 N7 0.020 +5L1 plan-2 C10 0.020 +5L1 plan-2 C11 0.020 +5L1 plan-2 C5 0.020 +5L1 plan-2 C6 0.020 +5L1 plan-2 C7 0.020 +5L1 plan-2 C8 0.020 +5L1 plan-2 C9 0.020 +5L1 plan-2 F1 0.020 +5L1 plan-2 F2 0.020 +5L1 plan-2 H10 0.020 +5L1 plan-2 H8 0.020 +5L1 plan-3 C16 0.020 +5L1 plan-3 C17 0.020 +5L1 plan-3 C18 0.020 +5L1 plan-3 C19 0.020 +5L1 plan-3 C20 0.020 +5L1 plan-3 H17 0.020 +5L1 plan-3 H18 0.020 +5L1 plan-3 N3 0.020 +5L1 plan-3 N4 0.020 +5L1 plan-4 C12 0.020 +5L1 plan-4 C13 0.020 +5L1 plan-4 C14 0.020 +5L1 plan-4 C15 0.020 +5L1 plan-4 C16 0.020 +5L1 plan-4 H12 0.020 +5L1 plan-4 H13 0.020 +5L1 plan-4 H14 0.020 +5L1 plan-4 H15 0.020 +5L1 plan-4 N2 0.020 +5L1 plan-4 N3 0.020 +5L1 plan-5 C21 0.020 +5L1 plan-5 C22 0.020 +5L1 plan-5 C23 0.020 +5L1 plan-5 C24 0.020 +5L1 plan-5 C25 0.020 +5L1 plan-5 H21 0.020 +5L1 plan-5 H22 0.020 +5L1 plan-5 H23 0.020 +5L1 plan-5 H24 0.020 +5L1 plan-5 N5 0.020 +5L1 plan-5 N6 0.020 +5L1 plan-6 C1 0.020 +5L1 plan-6 C2 0.020 +5L1 plan-6 C3 0.020 +5L1 plan-6 C4 0.020 +5L1 plan-6 C5 0.020 +5L1 plan-6 C6 0.020 +5L1 plan-6 H1 0.020 +5L1 plan-6 H2 0.020 +5L1 plan-6 H3 0.020 +5L1 plan-6 H4 0.020 +5L1 plan-6 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +5L1 ring-1 N7 NO +5L1 ring-1 N6 NO +5L1 ring-1 C28 NO +5L1 ring-1 C27 NO +5L1 ring-1 C26 NO +5L1 ring-2 C11 YES +5L1 ring-2 C6 YES +5L1 ring-2 C10 YES +5L1 ring-2 C9 YES +5L1 ring-2 C7 YES +5L1 ring-2 C8 YES +5L1 ring-3 N3 NO +5L1 ring-3 C19 NO +5L1 ring-3 N4 NO +5L1 ring-3 C17 NO +5L1 ring-3 C18 NO +5L1 ring-4 N2 YES +5L1 ring-4 C15 YES +5L1 ring-4 C16 YES +5L1 ring-4 C14 YES +5L1 ring-4 C13 YES +5L1 ring-4 C12 YES +5L1 ring-5 N5 YES +5L1 ring-5 C25 YES +5L1 ring-5 C24 YES +5L1 ring-5 C23 YES +5L1 ring-5 C22 YES +5L1 ring-5 C21 YES +5L1 ring-6 N1 YES +5L1 ring-6 C5 YES +5L1 ring-6 C1 YES +5L1 ring-6 C4 YES +5L1 ring-6 C3 YES +5L1 ring-6 C2 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5L1 acedrg 311 'dictionary generator' +5L1 'acedrg_database' 12 'data source' +5L1 rdkit 2019.09.1 'Chemoinformatics tool' +5L1 servalcat 0.4.93 'optimization tool' +5L1 metalCoord 0.1.63 'metal coordination analysis' diff --git a/5/5LN.cif b/5/5LN.cif new file mode 100644 index 000000000..a2604de77 --- /dev/null +++ b/5/5LN.cif @@ -0,0 +1,156 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +5LN 5LN chloranyl-bis(hydroxymethyl)-bis(oxidanyl)ruthenium NON-POLYMER 15 7 . + +data_comp_5LN +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +5LN RU1 RU1 RU RU 5.00 9.171 -9.668 -4.806 +5LN C2 C2 C CH2 -1 7.347 -10.357 -4.412 +5LN C1 C1 C CH2 -1 8.740 -8.014 -5.876 +5LN O1 O1 O O -1 9.530 -11.070 -6.483 +5LN O2 O2 O O -1 9.076 -8.513 -2.980 +5LN OC1 OC1 O OH1 0 9.424 -8.355 -7.033 +5LN OC2 OC2 O OH1 0 6.920 -10.655 -5.697 +5LN CL1 CL1 CL CL -1 11.422 -9.051 -4.980 +5LN H1 H1 H H 0 7.077 -9.495 -3.978 +5LN H2 H2 H H 0 7.764 -11.061 -3.828 +5LN H3 H3 H H 0 9.188 -7.460 -5.170 +5LN H4 H4 H H 0 7.747 -8.124 -5.814 +5LN H5 H5 H H 0 9.049 -10.933 -7.190 +5LN H6 H6 H H 0 8.464 -7.900 -2.996 +5LN H7 H7 H H 0 9.676 -7.621 -7.478 +5LN H8 H8 H H 0 6.026 -10.680 -5.734 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5LN C2 C(OH)(H)2 +5LN C1 C(OH)(H)2 +5LN O1 O(H) +5LN O2 O(H) +5LN OC1 O(CHH)(H) +5LN OC2 O(CHH)(H) +5LN CL1 Cl +5LN H1 H(CHO) +5LN H2 H(CHO) +5LN H3 H(CHO) +5LN H4 H(CHO) +5LN H5 H(O) +5LN H6 H(O) +5LN H7 H(OC) +5LN H8 H(OC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +5LN C2 RU1 SINGLE n 1.9 0.05 1.9 0.05 +5LN C1 RU1 SINGLE n 1.9 0.05 1.9 0.05 +5LN O1 RU1 SINGLE n 2.08 0.08 2.08 0.08 +5LN O2 RU1 SINGLE n 2.08 0.08 2.08 0.08 +5LN RU1 CL1 SINGLE n 2.34 0.01 2.34 0.01 +5LN C2 OC2 SINGLE n 1.388 0.0200 1.388 0.0200 +5LN C1 OC1 SINGLE n 1.388 0.0200 1.388 0.0200 +5LN C2 H1 SINGLE n 1.092 0.0100 1.006 0.0200 +5LN C2 H2 SINGLE n 1.092 0.0100 1.006 0.0200 +5LN C1 H3 SINGLE n 1.092 0.0100 1.006 0.0200 +5LN C1 H4 SINGLE n 1.092 0.0100 1.006 0.0200 +5LN O1 H5 SINGLE n 0.972 0.0180 0.866 0.0200 +5LN O2 H6 SINGLE n 0.972 0.0180 0.866 0.0200 +5LN OC1 H7 SINGLE n 0.972 0.0180 0.895 0.0200 +5LN OC2 H8 SINGLE n 0.972 0.0180 0.895 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +5LN RU1 C2 OC2 109.47 5.0 +5LN RU1 C2 H1 109.47 5.0 +5LN RU1 C2 H2 109.47 5.0 +5LN RU1 C1 OC1 109.47 5.0 +5LN RU1 C1 H3 109.47 5.0 +5LN RU1 C1 H4 109.47 5.0 +5LN RU1 O1 H5 109.47 5.0 +5LN RU1 O2 H6 109.47 5.0 +5LN OC2 C2 H1 121.368 3.00 +5LN OC2 C2 H2 121.368 3.00 +5LN H1 C2 H2 117.265 3.00 +5LN OC1 C1 H3 121.368 3.00 +5LN OC1 C1 H4 121.368 3.00 +5LN H3 C1 H4 117.265 3.00 +5LN C1 OC1 H7 110.646 3.00 +5LN C2 OC2 H8 110.646 3.00 +5LN O1 RU1 C1 90.0 5.0 +5LN O1 RU1 C2 90.0 5.0 +5LN O1 RU1 O2 180.0 5.0 +5LN O1 RU1 CL1 90.0 5.0 +5LN C1 RU1 C2 90.0 5.0 +5LN C1 RU1 O2 90.0 5.0 +5LN C1 RU1 CL1 90.0 5.0 +5LN C2 RU1 O2 90.0 5.0 +5LN C2 RU1 CL1 180.0 5.0 +5LN O2 RU1 CL1 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +5LN sp2_sp2_1 H1 C2 OC2 H8 180.000 5.0 3 +5LN sp2_sp2_2 H3 C1 OC1 H7 180.000 5.0 3 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +5LN plan-1 C2 0.020 +5LN plan-1 H1 0.020 +5LN plan-1 H2 0.020 +5LN plan-1 OC2 0.020 +5LN plan-2 C1 0.020 +5LN plan-2 H3 0.020 +5LN plan-2 H4 0.020 +5LN plan-2 OC1 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5LN acedrg 311 'dictionary generator' +5LN 'acedrg_database' 12 'data source' +5LN rdkit 2019.09.1 'Chemoinformatics tool' +5LN servalcat 0.4.93 'optimization tool' +5LN metalCoord 0.1.63 'metal coordination analysis' diff --git a/6/61C.cif b/6/61C.cif new file mode 100644 index 000000000..fa3bfa4a9 --- /dev/null +++ b/6/61C.cif @@ -0,0 +1,327 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +61C 61C "platinum(4+) chloride azanide [2-(9H-carbazol-9-yl)ethyl]azanide (1:1:2:1)" NON-POLYMER 36 19 . + +data_comp_61C +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +61C PT1 PT1 PT PT 4.00 2.558 0.104 0.123 +61C C1 C1 C CR56 0 -3.460 1.149 0.339 +61C C2 C2 C CR16 0 -3.197 2.515 0.414 +61C C3 C3 C CR16 0 -4.103 3.377 -0.164 +61C C4 C4 C CR16 0 -5.248 2.911 -0.805 +61C C5 C5 C CR16 0 -5.511 1.562 -0.882 +61C C6 C6 C CR56 0 -4.615 0.664 -0.307 +61C C7 C7 C CR56 0 -4.579 -0.772 -0.204 +61C C8 C8 C CR16 0 -5.426 -1.788 -0.641 +61C C9 C9 C CR16 0 -5.095 -3.096 -0.374 +61C C10 C10 C CR16 0 -3.930 -3.407 0.323 +61C C11 C11 C CR16 0 -3.071 -2.428 0.769 +61C C12 C12 C CR56 0 -3.403 -1.100 0.501 +61C N1 N1 N NR5 0 -2.730 0.071 0.828 +61C C13 C13 C CH2 0 -1.460 0.159 1.564 +61C C14 C14 C CH2 0 -0.264 0.184 0.644 +61C N2 N2 N NH1 -1 0.975 0.305 1.402 +61C N4 N4 N N -1 2.573 1.710 -1.149 +61C N3 N3 N N -1 4.304 0.076 1.197 +61C CL1 CL1 CL CL -1 2.346 -1.868 -1.099 +61C H1 H1 H H 0 -2.428 2.842 0.845 +61C H2 H2 H H 0 -3.943 4.303 -0.124 +61C H3 H3 H H 0 -5.848 3.527 -1.191 +61C H4 H4 H H 0 -6.286 1.250 -1.317 +61C H5 H5 H H 0 -6.214 -1.581 -1.113 +61C H6 H6 H H 0 -5.661 -3.791 -0.666 +61C H7 H7 H H 0 -3.724 -4.309 0.495 +61C H8 H8 H H 0 -2.288 -2.650 1.239 +61C H9 H9 H H 0 -1.462 0.977 2.116 +61C H10 H10 H H 0 -1.384 -0.612 2.175 +61C H11 H11 H H 0 -0.344 0.940 0.025 +61C H12 H12 H H 0 -0.242 -0.641 0.114 +61C H13 H13 H H 0 1.032 1.104 1.761 +61C H14 H14 H H 0 1.818 1.721 -1.623 +61C H15 H15 H H 0 3.259 1.635 -1.714 +61C H16 H16 H H 0 4.166 0.444 1.998 +61C H17 H17 H H 0 4.923 0.556 0.770 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +61C C1 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>} +61C C2 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +61C C3 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +61C C4 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +61C C5 C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +61C C6 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,3|C<3>,3|H<1>} +61C C7 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,3|C<3>,3|H<1>} +61C C8 C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +61C C9 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +61C C10 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +61C C11 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +61C C12 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>} +61C N1 N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>} +61C C13 C(N[5a]C[5a,6a]2)(CHHN)(H)2 +61C C14 C(CN[5a]HH)(NH)(H)2 +61C N2 N(CCHH)(H) +61C N4 N(H)2 +61C N3 N(H)2 +61C CL1 Cl +61C H1 H(C[6a]C[5a,6a]C[6a]) +61C H2 H(C[6a]C[6a]2) +61C H3 H(C[6a]C[6a]2) +61C H4 H(C[6a]C[5a,6a]C[6a]) +61C H5 H(C[6a]C[5a,6a]C[6a]) +61C H6 H(C[6a]C[6a]2) +61C H7 H(C[6a]C[6a]2) +61C H8 H(C[6a]C[5a,6a]C[6a]) +61C H9 H(CN[5a]CH) +61C H10 H(CN[5a]CH) +61C H11 H(CCHN) +61C H12 H(CCHN) +61C H13 H(NC) +61C H14 H(NH) +61C H15 H(NH) +61C H16 H(NH) +61C H17 H(NH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +61C N4 PT1 SINGLE n 2.05 0.06 2.05 0.06 +61C N3 PT1 SINGLE n 2.05 0.06 2.05 0.06 +61C PT1 N2 SINGLE n 2.05 0.06 2.05 0.06 +61C PT1 CL1 SINGLE n 2.33 0.04 2.33 0.04 +61C C10 C11 SINGLE y 1.377 0.0107 1.377 0.0107 +61C C9 C10 DOUBLE y 1.394 0.0120 1.394 0.0120 +61C C11 C12 DOUBLE y 1.391 0.0100 1.391 0.0100 +61C C8 C9 SINGLE y 1.377 0.0100 1.377 0.0100 +61C C13 C14 SINGLE n 1.508 0.0114 1.508 0.0114 +61C C14 N2 SINGLE n 1.452 0.0200 1.452 0.0200 +61C C12 N1 SINGLE y 1.386 0.0100 1.386 0.0100 +61C C7 C12 SINGLE y 1.409 0.0100 1.409 0.0100 +61C N1 C13 SINGLE n 1.458 0.0180 1.458 0.0180 +61C C7 C8 DOUBLE y 1.393 0.0100 1.393 0.0100 +61C C1 N1 SINGLE y 1.386 0.0100 1.386 0.0100 +61C C6 C7 SINGLE y 1.442 0.0100 1.442 0.0100 +61C C1 C6 SINGLE y 1.409 0.0100 1.409 0.0100 +61C C1 C2 DOUBLE y 1.391 0.0100 1.391 0.0100 +61C C5 C6 DOUBLE y 1.393 0.0100 1.393 0.0100 +61C C2 C3 SINGLE y 1.377 0.0107 1.377 0.0107 +61C C4 C5 SINGLE y 1.377 0.0100 1.377 0.0100 +61C C3 C4 DOUBLE y 1.394 0.0120 1.394 0.0120 +61C C2 H1 SINGLE n 1.085 0.0150 0.940 0.0157 +61C C3 H2 SINGLE n 1.085 0.0150 0.941 0.0176 +61C C4 H3 SINGLE n 1.085 0.0150 0.943 0.0167 +61C C5 H4 SINGLE n 1.085 0.0150 0.941 0.0165 +61C C8 H5 SINGLE n 1.085 0.0150 0.941 0.0165 +61C C9 H6 SINGLE n 1.085 0.0150 0.943 0.0167 +61C C10 H7 SINGLE n 1.085 0.0150 0.941 0.0176 +61C C11 H8 SINGLE n 1.085 0.0150 0.940 0.0157 +61C C13 H9 SINGLE n 1.092 0.0100 0.987 0.0100 +61C C13 H10 SINGLE n 1.092 0.0100 0.987 0.0100 +61C C14 H11 SINGLE n 1.092 0.0100 0.980 0.0171 +61C C14 H12 SINGLE n 1.092 0.0100 0.980 0.0171 +61C N2 H13 SINGLE n 1.013 0.0120 0.876 0.0200 +61C N4 H14 SINGLE n 1.013 0.0120 0.892 0.0200 +61C N4 H15 SINGLE n 1.013 0.0120 0.892 0.0200 +61C N3 H16 SINGLE n 1.013 0.0120 0.892 0.0200 +61C N3 H17 SINGLE n 1.013 0.0120 0.892 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +61C PT1 N4 H14 109.47 5.0 +61C PT1 N4 H15 109.47 5.0 +61C PT1 N3 H16 109.47 5.0 +61C PT1 N3 H17 109.47 5.0 +61C PT1 N2 C14 109.47 5.0 +61C PT1 N2 H13 109.47 5.0 +61C N1 C1 C6 109.074 1.50 +61C N1 C1 C2 129.383 1.50 +61C C6 C1 C2 121.543 1.50 +61C C1 C2 C3 117.564 1.50 +61C C1 C2 H1 121.110 1.50 +61C C3 C2 H1 121.326 1.50 +61C C2 C3 C4 121.592 1.50 +61C C2 C3 H2 119.145 1.50 +61C C4 C3 H2 119.263 1.50 +61C C5 C4 C3 120.917 1.50 +61C C5 C4 H3 119.655 1.50 +61C C3 C4 H3 119.429 1.50 +61C C6 C5 C4 119.015 1.50 +61C C6 C5 H4 120.415 1.50 +61C C4 C5 H4 120.572 1.50 +61C C7 C6 C1 106.678 1.50 +61C C7 C6 C5 133.955 1.50 +61C C1 C6 C5 119.367 1.50 +61C C12 C7 C8 119.367 1.50 +61C C12 C7 C6 106.678 1.50 +61C C8 C7 C6 133.955 1.50 +61C C9 C8 C7 119.015 1.50 +61C C9 C8 H5 120.572 1.50 +61C C7 C8 H5 120.415 1.50 +61C C10 C9 C8 120.917 1.50 +61C C10 C9 H6 119.429 1.50 +61C C8 C9 H6 119.655 1.50 +61C C11 C10 C9 121.592 1.50 +61C C11 C10 H7 119.145 1.50 +61C C9 C10 H7 119.263 1.50 +61C C10 C11 C12 117.564 1.50 +61C C10 C11 H8 121.326 1.50 +61C C12 C11 H8 121.110 1.50 +61C C11 C12 N1 129.383 1.50 +61C C11 C12 C7 121.543 1.50 +61C N1 C12 C7 109.074 1.50 +61C C12 N1 C13 125.752 1.57 +61C C12 N1 C1 108.497 1.50 +61C C13 N1 C1 125.752 1.57 +61C C14 C13 N1 112.320 1.50 +61C C14 C13 H9 109.378 1.50 +61C C14 C13 H10 109.378 1.50 +61C N1 C13 H9 108.921 1.50 +61C N1 C13 H10 108.921 1.50 +61C H9 C13 H10 107.982 1.50 +61C C13 C14 N2 109.146 3.00 +61C C13 C14 H11 109.443 1.50 +61C C13 C14 H12 109.443 1.50 +61C N2 C14 H11 109.463 3.00 +61C N2 C14 H12 109.463 3.00 +61C H11 C14 H12 108.058 2.73 +61C C14 N2 H13 108.912 3.00 +61C H14 N4 H15 108.363 3.00 +61C H16 N3 H17 108.363 3.00 +61C N4 PT1 N3 109.47 5.0 +61C N4 PT1 N2 109.47 5.0 +61C N4 PT1 CL1 109.47 5.0 +61C N3 PT1 N2 109.47 5.0 +61C N3 PT1 CL1 109.47 5.0 +61C N2 PT1 CL1 109.47 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +61C const_0 N1 C1 C2 C3 180.000 0.0 1 +61C const_1 C6 C1 N1 C13 180.000 0.0 1 +61C const_2 N1 C1 C6 C7 0.000 0.0 1 +61C const_3 C10 C11 C12 N1 180.000 0.0 1 +61C const_4 C11 C12 N1 C13 0.000 0.0 1 +61C sp2_sp3_1 C12 N1 C13 C14 -90.000 20.0 6 +61C sp3_sp3_1 N1 C13 C14 N2 180.000 10.0 3 +61C sp2_sp3_2 H13 N2 C14 C13 120.000 20.0 6 +61C const_5 C1 C2 C3 C4 0.000 0.0 1 +61C const_6 C2 C3 C4 C5 0.000 0.0 1 +61C const_7 C3 C4 C5 C6 0.000 0.0 1 +61C const_8 C4 C5 C6 C7 180.000 0.0 1 +61C const_9 C1 C6 C7 C12 0.000 0.0 1 +61C const_10 C11 C12 C7 C8 0.000 0.0 1 +61C const_11 C12 C7 C8 C9 0.000 0.0 1 +61C const_12 C7 C8 C9 C10 0.000 0.0 1 +61C const_13 C11 C10 C9 C8 0.000 0.0 1 +61C const_14 C9 C10 C11 C12 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +61C plan-1 C1 0.020 +61C plan-1 C11 0.020 +61C plan-1 C12 0.020 +61C plan-1 C13 0.020 +61C plan-1 C2 0.020 +61C plan-1 C5 0.020 +61C plan-1 C6 0.020 +61C plan-1 C7 0.020 +61C plan-1 C8 0.020 +61C plan-1 N1 0.020 +61C plan-2 C1 0.020 +61C plan-2 C2 0.020 +61C plan-2 C3 0.020 +61C plan-2 C4 0.020 +61C plan-2 C5 0.020 +61C plan-2 C6 0.020 +61C plan-2 C7 0.020 +61C plan-2 H1 0.020 +61C plan-2 H2 0.020 +61C plan-2 H3 0.020 +61C plan-2 H4 0.020 +61C plan-2 N1 0.020 +61C plan-3 C10 0.020 +61C plan-3 C11 0.020 +61C plan-3 C12 0.020 +61C plan-3 C6 0.020 +61C plan-3 C7 0.020 +61C plan-3 C8 0.020 +61C plan-3 C9 0.020 +61C plan-3 H5 0.020 +61C plan-3 H6 0.020 +61C plan-3 H7 0.020 +61C plan-3 H8 0.020 +61C plan-3 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +61C ring-1 C1 YES +61C ring-1 C6 YES +61C ring-1 C7 YES +61C ring-1 C12 YES +61C ring-1 N1 YES +61C ring-2 C1 YES +61C ring-2 C2 YES +61C ring-2 C3 YES +61C ring-2 C4 YES +61C ring-2 C5 YES +61C ring-2 C6 YES +61C ring-3 C7 YES +61C ring-3 C8 YES +61C ring-3 C9 YES +61C ring-3 C10 YES +61C ring-3 C11 YES +61C ring-3 C12 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +61C acedrg 311 'dictionary generator' +61C 'acedrg_database' 12 'data source' +61C rdkit 2019.09.1 'Chemoinformatics tool' +61C servalcat 0.4.93 'optimization tool' +61C metalCoord 0.1.63 'metal coordination analysis' diff --git a/6/670.cif b/6/670.cif new file mode 100644 index 000000000..e4bd401ac --- /dev/null +++ b/6/670.cif @@ -0,0 +1,425 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +670 670 p-(4-ferrocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide NON-POLYMER 41 25 . + +data_comp_670 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +670 FE FE FE FE 2.00 20.435 11.180 13.175 +670 NAA NAA N NRD5 0 17.360 8.820 12.361 +670 NAB NAB N NRD5 0 16.639 7.906 12.948 +670 CAC CAC C CR16 0 17.809 5.103 15.029 +670 CAD CAD C CR16 0 17.308 4.056 15.779 +670 OAE OAE O O 0 13.952 2.373 16.579 +670 CAF CAF C CR5 0 18.668 8.640 12.702 +670 NAG NAG N NR5 0 17.471 7.109 13.673 +670 CAH CAH C CR6 0 16.943 6.015 14.443 +670 CAI CAI C CR6 0 15.941 3.926 15.962 +670 SAJ SAJ S S3 0 15.318 2.584 16.933 +670 NAK NAK N N32 0 16.114 1.256 16.522 +670 CAL CAL C CR15 0 18.739 7.564 13.544 +670 CAM CAM C CR16 0 15.574 5.893 14.639 +670 CAN CAN C CR16 0 15.074 4.848 15.394 +670 OAO OAO O O 0 15.642 2.862 18.293 +670 CAP CAP C CR5 -1 19.741 9.506 12.225 +670 CAQ CAQ C CR15 0 21.128 9.372 12.530 +670 CAR CAR C CR15 0 21.820 10.416 11.886 +670 CAS CAS C CR15 0 20.879 11.203 11.183 +670 CAT CAT C CR15 0 19.600 10.652 11.388 +670 CAU CAU C CR15 -1 19.339 11.413 14.878 +670 CAV CAV C CR15 0 19.205 12.550 14.051 +670 CAW CAW C CR15 0 20.491 13.101 13.855 +670 CAX CAX C CR15 0 21.419 12.304 14.561 +670 CAY CAY C CR15 0 20.707 11.261 15.194 +670 HAC HAC H H 0 18.735 5.180 14.903 +670 HAD HAD H H 0 17.893 3.433 16.165 +670 HNAK HNAK H H 0 15.827 0.550 16.919 +670 HNAA HNAA H H 0 16.250 1.188 15.675 +670 HAL HAL H H 0 19.508 7.206 13.941 +670 HAM HAM H H 0 14.982 6.511 14.257 +670 HAN HAN H H 0 14.149 4.763 15.518 +670 HAQ HAQ H H 0 21.498 8.695 13.071 +670 HAR HAR H H 0 22.749 10.561 11.915 +670 HAS HAS H H 0 21.075 11.963 10.664 +670 HAT HAT H H 0 18.782 10.970 11.042 +670 HAU HAU H H 0 18.639 10.855 15.168 +670 HAV HAV H H 0 18.401 12.882 13.693 +670 HAW HAW H H 0 20.693 13.864 13.343 +670 HAX HAX H H 0 22.349 12.444 14.603 +670 HAY HAY H H 0 21.079 10.584 15.731 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +670 NAA N[5a](C[5a]C[5a]2)(N[5a]N[5a]){1|H<1>,3|C<3>} +670 NAB N[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]){1|H<1>,3|C<3>} +670 CAC C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|S<4>,2|C<3>} +670 CAD C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +670 OAE O(SC[6a]NO) +670 CAF C[5a](C[5a]C[5a]2)(C[5a]N[5a]H)(N[5a]N[5a]){2|H<1>,3|C<3>} +670 NAG N[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>} +670 CAH C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,3|H<1>} +670 CAI C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +670 SAJ S(C[6a]C[6a]2)(NHH)(O)2 +670 NAK N(SC[6a]OO)(H)2 +670 CAL C[5a](C[5a]C[5a]N[5a])(N[5a]C[6a]N[5a])(H){4|C<3>} +670 CAM C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|S<4>,2|C<3>} +670 CAN C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +670 OAO O(SC[6a]NO) +670 CAP C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)2{1|N<2>,1|N<3>,3|H<1>} +670 CAQ C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,2|H<1>} +670 CAR C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +670 CAS C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +670 CAT C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,2|H<1>} +670 CAU C[5a](C[5a]C[5a]H)2(H){2|H<1>} +670 CAV C[5a](C[5a]C[5a]H)2(H){2|H<1>} +670 CAW C[5a](C[5a]C[5a]H)2(H){2|H<1>} +670 CAX C[5a](C[5a]C[5a]H)2(H){2|H<1>} +670 CAY C[5a](C[5a]C[5a]H)2(H){2|H<1>} +670 HAC H(C[6a]C[6a]2) +670 HAD H(C[6a]C[6a]2) +670 HNAK H(NHS) +670 HNAA H(NHS) +670 HAL H(C[5a]C[5a]N[5a]) +670 HAM H(C[6a]C[6a]2) +670 HAN H(C[6a]C[6a]2) +670 HAQ H(C[5a]C[5a]2) +670 HAR H(C[5a]C[5a]2) +670 HAS H(C[5a]C[5a]2) +670 HAT H(C[5a]C[5a]2) +670 HAU H(C[5a]C[5a]2) +670 HAV H(C[5a]C[5a]2) +670 HAW H(C[5a]C[5a]2) +670 HAX H(C[5a]C[5a]2) +670 HAY H(C[5a]C[5a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +670 FE CAP SINGLE n 2.04 0.02 2.04 0.02 +670 FE CAQ SINGLE n 2.04 0.02 2.04 0.02 +670 FE CAR SINGLE n 2.04 0.02 2.04 0.02 +670 FE CAS SINGLE n 2.04 0.02 2.04 0.02 +670 FE CAT SINGLE n 2.04 0.02 2.04 0.02 +670 FE CAU SINGLE n 2.04 0.02 2.04 0.02 +670 FE CAV SINGLE n 2.04 0.02 2.04 0.02 +670 FE CAW SINGLE n 2.04 0.02 2.04 0.02 +670 FE CAX SINGLE n 2.04 0.02 2.04 0.02 +670 FE CAY SINGLE n 2.04 0.02 2.04 0.02 +670 NAA NAB DOUBLE y 1.303 0.0100 1.303 0.0100 +670 NAA CAF SINGLE y 1.365 0.0100 1.365 0.0100 +670 NAB NAG SINGLE y 1.357 0.0100 1.357 0.0100 +670 CAC CAD DOUBLE y 1.383 0.0100 1.383 0.0100 +670 CAC CAH SINGLE y 1.383 0.0100 1.383 0.0100 +670 CAD CAI SINGLE y 1.387 0.0100 1.387 0.0100 +670 OAE SAJ DOUBLE n 1.426 0.0100 1.426 0.0100 +670 CAF CAL DOUBLE y 1.372 0.0169 1.372 0.0169 +670 CAF CAP SINGLE n 1.459 0.0100 1.459 0.0100 +670 NAG CAH SINGLE n 1.428 0.0100 1.428 0.0100 +670 NAG CAL SINGLE y 1.350 0.0100 1.350 0.0100 +670 CAH CAM DOUBLE y 1.383 0.0100 1.383 0.0100 +670 CAI SAJ SINGLE n 1.767 0.0100 1.767 0.0100 +670 CAI CAN DOUBLE y 1.387 0.0100 1.387 0.0100 +670 SAJ NAK SINGLE n 1.602 0.0108 1.602 0.0108 +670 SAJ OAO DOUBLE n 1.426 0.0100 1.426 0.0100 +670 CAM CAN SINGLE y 1.383 0.0100 1.383 0.0100 +670 CAP CAQ SINGLE y 1.429 0.0100 1.429 0.0100 +670 CAP CAT SINGLE y 1.429 0.0100 1.429 0.0100 +670 CAQ CAR DOUBLE y 1.404 0.0200 1.404 0.0200 +670 CAR CAS SINGLE y 1.411 0.0182 1.411 0.0182 +670 CAS CAT DOUBLE y 1.404 0.0200 1.404 0.0200 +670 CAU CAV SINGLE y 1.411 0.0182 1.411 0.0182 +670 CAU CAY SINGLE y 1.411 0.0182 1.411 0.0182 +670 CAV CAW DOUBLE y 1.411 0.0182 1.411 0.0182 +670 CAW CAX SINGLE y 1.411 0.0182 1.411 0.0182 +670 CAX CAY DOUBLE y 1.411 0.0182 1.411 0.0182 +670 CAC HAC SINGLE n 1.085 0.0150 0.938 0.0117 +670 CAD HAD SINGLE n 1.085 0.0150 0.937 0.0168 +670 NAK HNAK SINGLE n 1.018 0.0520 0.860 0.0200 +670 NAK HNAA SINGLE n 1.018 0.0520 0.860 0.0200 +670 CAL HAL SINGLE n 1.085 0.0150 0.937 0.0137 +670 CAM HAM SINGLE n 1.085 0.0150 0.938 0.0117 +670 CAN HAN SINGLE n 1.085 0.0150 0.937 0.0168 +670 CAQ HAQ SINGLE n 1.085 0.0150 0.943 0.0157 +670 CAR HAR SINGLE n 1.085 0.0150 0.941 0.0156 +670 CAS HAS SINGLE n 1.085 0.0150 0.941 0.0156 +670 CAT HAT SINGLE n 1.085 0.0150 0.943 0.0157 +670 CAU HAU SINGLE n 1.085 0.0150 0.941 0.0156 +670 CAV HAV SINGLE n 1.085 0.0150 0.941 0.0156 +670 CAW HAW SINGLE n 1.085 0.0150 0.941 0.0156 +670 CAX HAX SINGLE n 1.085 0.0150 0.941 0.0156 +670 CAY HAY SINGLE n 1.085 0.0150 0.941 0.0156 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +670 NAB NAA CAF 108.688 1.50 +670 NAA NAB NAG 107.191 1.50 +670 CAD CAC CAH 119.448 1.50 +670 CAD CAC HAC 120.264 1.50 +670 CAH CAC HAC 120.288 1.50 +670 CAC CAD CAI 119.805 1.50 +670 CAC CAD HAD 120.083 1.50 +670 CAI CAD HAD 120.112 1.50 +670 NAA CAF CAL 108.069 1.50 +670 NAA CAF CAP 121.909 3.00 +670 CAL CAF CAP 130.022 3.00 +670 NAB NAG CAH 119.787 1.50 +670 NAB NAG CAL 110.305 1.50 +670 CAH NAG CAL 129.908 3.00 +670 CAC CAH NAG 119.542 1.50 +670 CAC CAH CAM 120.916 1.50 +670 NAG CAH CAM 119.542 1.50 +670 CAD CAI SAJ 119.711 1.50 +670 CAD CAI CAN 120.578 1.50 +670 SAJ CAI CAN 119.712 1.50 +670 OAE SAJ CAI 107.403 1.50 +670 OAE SAJ NAK 107.150 1.50 +670 OAE SAJ OAO 119.006 1.50 +670 CAI SAJ NAK 108.409 1.50 +670 CAI SAJ OAO 107.403 1.50 +670 NAK SAJ OAO 107.150 1.50 +670 SAJ NAK HNAK 113.417 3.00 +670 SAJ NAK HNAA 113.417 3.00 +670 HNAK NAK HNAA 116.246 3.00 +670 CAF CAL NAG 105.746 1.50 +670 CAF CAL HAL 128.244 3.00 +670 NAG CAL HAL 126.010 3.00 +670 CAH CAM CAN 119.448 1.50 +670 CAH CAM HAM 120.288 1.50 +670 CAN CAM HAM 120.264 1.50 +670 CAI CAN CAM 119.805 1.50 +670 CAI CAN HAN 120.112 1.50 +670 CAM CAN HAN 120.083 1.50 +670 CAF CAP CAQ 126.159 1.50 +670 CAF CAP CAT 126.159 1.50 +670 CAQ CAP CAT 107.682 2.33 +670 CAP CAQ CAR 108.153 1.50 +670 CAP CAQ HAQ 124.872 1.91 +670 CAR CAQ HAQ 126.976 2.30 +670 CAQ CAR CAS 108.006 1.50 +670 CAQ CAR HAR 125.997 2.30 +670 CAS CAR HAR 125.997 2.30 +670 CAR CAS CAT 108.006 1.50 +670 CAR CAS HAS 125.997 2.30 +670 CAT CAS HAS 125.997 2.30 +670 CAP CAT CAS 108.153 1.50 +670 CAP CAT HAT 124.872 1.91 +670 CAS CAT HAT 126.976 2.30 +670 CAV CAU CAY 108.000 1.50 +670 CAV CAU HAU 126.000 2.30 +670 CAY CAU HAU 126.000 2.30 +670 CAU CAV CAW 108.000 1.50 +670 CAU CAV HAV 126.000 2.30 +670 CAW CAV HAV 126.000 2.30 +670 CAV CAW CAX 108.000 1.50 +670 CAV CAW HAW 126.000 2.30 +670 CAX CAW HAW 126.000 2.30 +670 CAW CAX CAY 108.000 1.50 +670 CAW CAX HAX 126.000 2.30 +670 CAY CAX HAX 126.000 2.30 +670 CAU CAY CAX 108.000 1.50 +670 CAU CAY HAY 126.000 2.30 +670 CAX CAY HAY 126.000 2.30 +670 CAP FE CAQ 40.57 0.72 +670 CAP FE CAR 68.25 0.82 +670 CAP FE CAS 68.25 0.82 +670 CAP FE CAT 40.57 0.72 +670 CAP FE CAU 108.27 2.56 +670 CAP FE CAV 123.33 5.7 +670 CAP FE CAW 158.85 7.5 +670 CAP FE CAX 158.85 7.5 +670 CAP FE CAY 123.33 5.7 +670 CAQ FE CAR 40.57 0.72 +670 CAQ FE CAS 68.25 0.82 +670 CAQ FE CAT 68.25 0.82 +670 CAQ FE CAU 123.33 5.7 +670 CAQ FE CAV 158.85 7.5 +670 CAQ FE CAW 158.85 7.5 +670 CAQ FE CAX 123.33 5.7 +670 CAQ FE CAY 108.27 2.56 +670 CAR FE CAS 40.57 0.72 +670 CAR FE CAT 68.25 0.82 +670 CAR FE CAU 158.85 7.5 +670 CAR FE CAV 158.85 7.5 +670 CAR FE CAW 123.33 5.7 +670 CAR FE CAX 108.27 2.56 +670 CAR FE CAY 123.33 5.7 +670 CAS FE CAT 40.57 0.72 +670 CAS FE CAU 158.85 7.5 +670 CAS FE CAV 123.33 5.7 +670 CAS FE CAW 108.27 2.56 +670 CAS FE CAX 123.33 5.7 +670 CAS FE CAY 158.85 7.5 +670 CAT FE CAU 123.33 5.7 +670 CAT FE CAV 108.27 2.56 +670 CAT FE CAW 123.33 5.7 +670 CAT FE CAX 158.85 7.5 +670 CAT FE CAY 158.85 7.5 +670 CAU FE CAV 40.57 0.72 +670 CAU FE CAW 68.25 0.82 +670 CAU FE CAX 68.25 0.82 +670 CAU FE CAY 40.57 0.72 +670 CAV FE CAW 40.57 0.72 +670 CAV FE CAX 68.25 0.82 +670 CAV FE CAY 68.25 0.82 +670 CAW FE CAX 40.57 0.72 +670 CAW FE CAY 68.25 0.82 +670 CAX FE CAY 40.57 0.72 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +670 const_0 CAF NAA NAB NAG 0.000 0.0 1 +670 const_1 CAL CAF NAA NAB 0.000 0.0 1 +670 const_2 CAH CAM CAN CAI 0.000 0.0 1 +670 const_3 CAF CAP CAQ CAR 180.000 0.0 1 +670 const_4 CAF CAP CAT CAS 180.000 0.0 1 +670 const_5 CAP CAQ CAR CAS 0.000 0.0 1 +670 const_6 CAQ CAR CAS CAT 0.000 0.0 1 +670 const_7 CAR CAS CAT CAP 0.000 0.0 1 +670 const_8 NAA NAB NAG CAH 180.000 0.0 1 +670 const_9 CAY CAU CAV CAW 0.000 0.0 1 +670 const_10 CAV CAU CAY CAX 0.000 0.0 1 +670 const_11 CAU CAV CAW CAX 0.000 0.0 1 +670 const_12 CAV CAW CAX CAY 0.000 0.0 1 +670 const_13 CAW CAX CAY CAU 0.000 0.0 1 +670 const_14 CAH CAC CAD CAI 0.000 0.0 1 +670 const_15 CAD CAC CAH NAG 180.000 0.0 1 +670 const_16 CAC CAD CAI SAJ 180.000 0.0 1 +670 const_17 NAA CAF CAL NAG 0.000 0.0 1 +670 sp2_sp2_1 NAA CAF CAP CAQ 0.000 5.0 2 +670 const_18 CAF CAL NAG NAB 0.000 0.0 1 +670 sp2_sp2_2 CAC CAH NAG NAB 0.000 5.0 2 +670 const_19 CAC CAH CAM CAN 0.000 0.0 1 +670 const_20 SAJ CAI CAN CAM 180.000 0.0 1 +670 sp2_sp3_1 CAD CAI SAJ OAE 150.000 20.0 6 +670 sp3_sp3_1 HNAK NAK SAJ OAE -60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +670 chir_1 SAJ OAE OAO NAK both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +670 plan-1 CAF 0.020 +670 plan-1 CAH 0.020 +670 plan-1 CAL 0.020 +670 plan-1 CAP 0.020 +670 plan-1 HAL 0.020 +670 plan-1 NAA 0.020 +670 plan-1 NAB 0.020 +670 plan-1 NAG 0.020 +670 plan-2 CAC 0.020 +670 plan-2 CAD 0.020 +670 plan-2 CAH 0.020 +670 plan-2 CAI 0.020 +670 plan-2 CAM 0.020 +670 plan-2 CAN 0.020 +670 plan-2 HAC 0.020 +670 plan-2 HAD 0.020 +670 plan-2 HAM 0.020 +670 plan-2 HAN 0.020 +670 plan-2 NAG 0.020 +670 plan-2 SAJ 0.020 +670 plan-3 CAF 0.020 +670 plan-3 CAP 0.020 +670 plan-3 CAQ 0.020 +670 plan-3 CAR 0.020 +670 plan-3 CAS 0.020 +670 plan-3 CAT 0.020 +670 plan-3 HAQ 0.020 +670 plan-3 HAR 0.020 +670 plan-3 HAS 0.020 +670 plan-3 HAT 0.020 +670 plan-4 CAU 0.020 +670 plan-4 CAV 0.020 +670 plan-4 CAW 0.020 +670 plan-4 CAX 0.020 +670 plan-4 CAY 0.020 +670 plan-4 HAU 0.020 +670 plan-4 HAV 0.020 +670 plan-4 HAW 0.020 +670 plan-4 HAX 0.020 +670 plan-4 HAY 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +670 ring-1 NAA YES +670 ring-1 NAB YES +670 ring-1 CAF YES +670 ring-1 NAG YES +670 ring-1 CAL YES +670 ring-2 CAC YES +670 ring-2 CAD YES +670 ring-2 CAH YES +670 ring-2 CAI YES +670 ring-2 CAM YES +670 ring-2 CAN YES +670 ring-3 CAP YES +670 ring-3 CAQ YES +670 ring-3 CAR YES +670 ring-3 CAS YES +670 ring-3 CAT YES +670 ring-4 CAU YES +670 ring-4 CAV YES +670 ring-4 CAW YES +670 ring-4 CAX YES +670 ring-4 CAY YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +670 acedrg 311 'dictionary generator' +670 'acedrg_database' 12 'data source' +670 rdkit 2019.09.1 'Chemoinformatics tool' +670 servalcat 0.4.93 'optimization tool' +670 metalCoord 0.1.63 'metal coordination analysis' diff --git a/6/68G.cif b/6/68G.cif new file mode 100644 index 000000000..0007cff0c --- /dev/null +++ b/6/68G.cif @@ -0,0 +1,965 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +68G 68G "13'2-hydroxyl-Chlorophyll a" NON-POLYMER 136 65 . + +data_comp_68G +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +68G MG MG MG MG 2.00 -10.736 6.430 -40.251 +68G C1 C1 C CH2 0 -1.171 5.676 -37.791 +68G C2 C2 C C1 0 -1.041 6.273 -39.164 +68G C3 C3 C C 0 -0.866 5.669 -40.351 +68G C4 C4 C CH3 0 -0.581 4.200 -40.588 +68G C5 C5 C CH2 0 -0.970 6.499 -41.621 +68G C6 C6 C CH2 0 -2.375 6.986 -42.009 +68G C7 C7 C CH2 0 -3.444 5.924 -42.385 +68G C8 C8 C CH1 0 -3.818 5.825 -43.899 +68G C9 C9 C CH3 0 -4.824 6.925 -44.325 +68G C10 C10 C CH2 0 -4.290 4.409 -44.373 +68G C11 C11 C CH2 0 -3.506 3.804 -45.559 +68G C12 C12 C CH2 0 -4.257 2.787 -46.454 +68G C13 C13 C CH1 0 -3.594 1.381 -46.615 +68G C14 C14 C CH3 0 -2.514 1.376 -47.731 +68G C15 C15 C CH2 0 -4.601 0.198 -46.773 +68G C16 C16 C CH2 0 -4.147 -1.132 -46.143 +68G C17 C17 C CH2 0 -5.048 -2.357 -46.391 +68G C18 C18 C CH1 0 -4.391 -3.742 -46.170 +68G C19 C19 C CH3 0 -5.368 -4.788 -45.600 +68G C20 C20 C CH3 0 -3.684 -4.275 -47.436 +68G O2A O2A O O 0 -2.509 5.124 -37.654 +68G CGA CGA C C 0 -3.427 5.437 -36.701 +68G O1A O1A O O 0 -3.171 6.047 -35.687 +68G CBA CBA C CH2 0 -4.812 5.029 -37.127 +68G CAA CAA C CH2 0 -5.249 5.716 -38.421 +68G C2A C2A C CR5 0 -6.636 5.456 -38.949 +68G C3A C3A C CR5 0 -7.024 4.306 -39.661 +68G CMA CMA C CH3 0 -6.126 3.135 -39.983 +68G C4A C4A C CR5 0 -8.343 4.457 -40.017 +68G CHB CHB C C1 0 -9.111 3.517 -40.738 +68G NA NA N NRD5 -1 -8.821 5.654 -39.575 +68G C1A C1A C CR5 0 -7.785 6.302 -38.907 +68G CHA CHA C CR5 0 -8.035 7.627 -38.320 +68G CBD CBD C CT 0 -7.136 8.583 -37.552 +68G CGD CGD C C 0 -5.998 9.178 -38.373 +68G O1D O1D O O 0 -4.892 9.344 -37.936 +68G O2D O2D O O 0 -6.400 9.469 -39.612 +68G CED CED C CH3 0 -5.418 9.986 -40.548 +68G O O O OC -1 -6.673 7.936 -36.375 +68G CAD CAD C CR5 0 -8.050 9.736 -37.118 +68G OBD OBD O O 0 -7.688 10.652 -36.405 +68G C3D C3D C CR55 0 -9.355 9.493 -37.734 +68G C2D C2D C CR5 0 -10.649 10.022 -37.885 +68G CMD CMD C CH3 0 -11.117 11.322 -37.318 +68G C4D C4D C CR55 0 -9.334 8.270 -38.409 +68G ND ND N NRD5 1 -10.496 8.015 -38.974 +68G C1D C1D C CR5 0 -11.343 9.078 -38.668 +68G CHD CHD C C1 0 -12.666 9.126 -39.111 +68G C4C C4C C CR5 0 -13.362 8.180 -39.888 +68G NC NC N NRD5 -1 -12.789 7.044 -40.386 +68G C3C C3C C CR5 0 -14.692 8.212 -40.262 +68G CAC CAC C CH2 0 -15.686 9.292 -39.915 +68G CBC CBC C CH3 0 -15.683 10.439 -40.917 +68G C2C C2C C CR5 0 -14.931 7.093 -41.013 +68G CMC CMC C CH3 0 -16.252 6.712 -41.634 +68G C1C C1C C CR5 0 -13.753 6.385 -41.085 +68G CHC CHC C C1 0 -13.527 5.161 -41.740 +68G C4B C4B C CR5 0 -12.398 4.324 -41.757 +68G NB NB N NRD5 1 -11.262 4.591 -41.070 +68G C1B C1B C CR5 0 -10.403 3.568 -41.286 +68G C2B C2B C CR5 0 -10.982 2.670 -42.154 +68G CMB CMB C CH3 0 -10.361 1.403 -42.686 +68G C3B C3B C CR5 0 -12.233 3.138 -42.449 +68G CAB CAB C CH2 0 -13.249 2.481 -43.350 +68G CBB CBB C CH3 0 -14.202 1.566 -42.594 +68G H1 H1 H H 0 -1.024 6.370 -37.113 +68G H2 H2 H H 0 -0.506 4.965 -37.661 +68G H3 H3 H H 0 -1.087 7.217 -39.173 +68G H4 H4 H H 0 -0.465 3.736 -39.747 +68G H5 H5 H H 0 0.231 4.105 -41.111 +68G H6 H6 H H 0 -1.319 3.799 -41.071 +68G H7 H7 H H 0 -0.614 5.984 -42.373 +68G H8 H8 H H 0 -0.399 7.286 -41.521 +68G H9 H9 H H 0 -2.264 7.610 -42.761 +68G H10 H10 H H 0 -2.722 7.514 -41.257 +68G H11 H11 H H 0 -4.259 6.119 -41.873 +68G H12 H12 H H 0 -3.123 5.046 -42.084 +68G H13 H13 H H 0 -2.969 6.011 -44.381 +68G H14 H14 H H 0 -5.002 6.858 -45.279 +68G H15 H15 H H 0 -4.454 7.803 -44.131 +68G H16 H16 H H 0 -5.657 6.813 -43.835 +68G H17 H17 H H 0 -5.240 4.460 -44.621 +68G H18 H18 H H 0 -4.227 3.781 -43.620 +68G H19 H19 H H 0 -2.697 3.379 -45.198 +68G H20 H20 H H 0 -3.200 4.536 -46.138 +68G H21 H21 H H 0 -4.360 3.190 -47.344 +68G H22 H22 H H 0 -5.162 2.667 -46.091 +68G H23 H23 H H 0 -3.124 1.205 -45.757 +68G H24 H24 H H 0 -2.090 0.502 -47.777 +68G H25 H25 H H 0 -1.839 2.048 -47.538 +68G H26 H26 H H 0 -2.929 1.576 -48.588 +68G H27 H27 H H 0 -4.772 0.048 -47.729 +68G H28 H28 H H 0 -5.457 0.447 -46.361 +68G H29 H29 H H 0 -4.073 -1.001 -45.172 +68G H30 H30 H H 0 -3.244 -1.339 -46.473 +68G H31 H31 H H 0 -5.386 -2.313 -47.313 +68G H32 H32 H H 0 -5.827 -2.278 -45.797 +68G H33 H33 H H 0 -3.684 -3.625 -45.483 +68G H34 H34 H H 0 -4.899 -5.626 -45.442 +68G H35 H35 H H 0 -6.093 -4.939 -46.231 +68G H36 H36 H H 0 -5.736 -4.465 -44.760 +68G H37 H37 H H 0 -3.020 -3.630 -47.734 +68G H38 H38 H H 0 -4.337 -4.414 -48.143 +68G H39 H39 H H 0 -3.241 -5.118 -47.235 +68G H40 H40 H H 0 -5.451 5.253 -36.412 +68G H41 H41 H H 0 -4.837 4.052 -37.255 +68G H42 H42 H H 0 -4.603 5.482 -39.123 +68G H43 H43 H H 0 -5.135 6.675 -38.297 +68G H44 H44 H H 0 -6.634 2.309 -39.956 +68G H45 H45 H H 0 -5.407 3.069 -39.337 +68G H46 H46 H H 0 -5.749 3.250 -40.870 +68G H47 H47 H H 0 -8.694 2.676 -40.846 +68G H48 H48 H H 0 -5.053 10.819 -40.206 +68G H49 H49 H H 0 -5.843 10.147 -41.405 +68G H50 H50 H H 0 -4.703 9.338 -40.657 +68G H52 H52 H H 0 -11.758 11.730 -37.925 +68G H53 H53 H H 0 -10.358 11.918 -37.202 +68G H54 H54 H H 0 -11.541 11.168 -36.457 +68G H55 H55 H H 0 -13.144 9.903 -38.858 +68G H56 H56 H H 0 -15.478 9.651 -39.022 +68G H57 H57 H H 0 -16.592 8.909 -39.871 +68G H58 H58 H H 0 -16.343 11.106 -40.651 +68G H59 H59 H H 0 -15.906 10.099 -41.803 +68G H60 H60 H H 0 -14.799 10.850 -40.941 +68G H61 H61 H H 0 -16.103 6.205 -42.448 +68G H62 H62 H H 0 -16.759 7.508 -41.857 +68G H63 H63 H H 0 -16.761 6.172 -41.009 +68G H64 H64 H H 0 -14.254 4.846 -42.256 +68G H65 H65 H H 0 -11.051 0.749 -42.885 +68G H66 H66 H H 0 -9.760 1.023 -42.026 +68G H67 H67 H H 0 -9.864 1.600 -43.497 +68G H68 H68 H H 0 -12.788 1.959 -44.045 +68G H69 H69 H H 0 -13.774 3.176 -43.810 +68G H70 H70 H H 0 -14.832 1.163 -43.220 +68G H71 H71 H H 0 -14.691 2.083 -41.928 +68G H72 H72 H H 0 -13.694 0.863 -42.149 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +68G C1 C(CCH)(OC)(H)2 +68G C2 C(CHHO)(CCC)(H) +68G C3 C(CCHH)(CH3)(CCH) +68G C4 C(CCC)(H)3 +68G C5 C(CCHH)(CCC)(H)2 +68G C6 C(CCHH)2(H)2 +68G C7 C(CCCH)(CCHH)(H)2 +68G C8 C(CCHH)2(CH3)(H) +68G C9 C(CCCH)(H)3 +68G C10 C(CCCH)(CCHH)(H)2 +68G C11 C(CCHH)2(H)2 +68G C12 C(CCCH)(CCHH)(H)2 +68G C13 C(CCHH)2(CH3)(H) +68G C14 C(CCCH)(H)3 +68G C15 C(CCCH)(CCHH)(H)2 +68G C16 C(CCHH)2(H)2 +68G C17 C(CCCH)(CCHH)(H)2 +68G C18 C(CCHH)(CH3)2(H) +68G C19 C(CCCH)(H)3 +68G C20 C(CCCH)(H)3 +68G O2A O(CCHH)(CCO) +68G CGA C(CCHH)(OC)(O) +68G O1A O(CCO) +68G CBA C(CC[5a]HH)(COO)(H)2 +68G CAA C(C[5a]C[5a]2)(CCHH)(H)2 +68G C2A C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(CCHH){1|C<4>,2|C<3>} +68G C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +68G CMA C(C[5a]C[5a]2)(H)3 +68G C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +68G CHB C(C[5a]C[5a]N[5a])2(H) +68G NA N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C){1|C<3>,3|C<4>} +68G C1A C[5a](C[5]C[5,5a]C[5])(C[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,1|N<2>,1|O<1>,4|C<3>} +68G CHA C[5](C[5,5a]C[5,5a]N[5a])(C[5a]C[5a]N[5a])(C[5]C[5]CO){1|C<4>,1|O<1>,4|C<3>} +68G CBD C[5](C[5]C[5,5a]C[5a])(C[5]C[5,5a]O)(COO)(O){2|C<3>,2|N<2>} +68G CGD C(C[5]C[5]2O)(OC)(O) +68G O1D O(CC[5]O) +68G O2D O(CC[5]O)(CH3) +68G CED C(OC)(H)3 +68G O O(C[5]C[5]2C) +68G CAD C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CO)(O){1|C<4>,1|N<2>,2|C<3>} +68G OBD O(C[5]C[5,5a]C[5]) +68G C3D C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){1|O<1>,3|C<3>} +68G C2D C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} +68G CMD C(C[5a]C[5,5a]C[5a])(H)3 +68G C4D C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[5a]C[5])(N[5a]C[5a]){1|C<4>,1|N<2>,2|O<1>,3|C<3>} +68G ND N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +68G C1D C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5a]H){2|C<3>} +68G CHD C(C[5a]C[5a]N[5a])2(H) +68G C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +68G NC N[5a](C[5a]C[5a]C)2{2|C<4>} +68G C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +68G CAC C(C[5a]C[5a]2)(CH3)(H)2 +68G CBC C(CC[5a]HH)(H)3 +68G C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +68G CMC C(C[5a]C[5a]2)(H)3 +68G C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +68G CHC C(C[5a]C[5a]N[5a])2(H) +68G C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +68G NB N[5a](C[5a]C[5a]C)2{2|C<4>} +68G C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +68G C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +68G CMB C(C[5a]C[5a]2)(H)3 +68G C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +68G CAB C(C[5a]C[5a]2)(CH3)(H)2 +68G CBB C(CC[5a]HH)(H)3 +68G H1 H(CCHO) +68G H2 H(CCHO) +68G H3 H(CCC) +68G H4 H(CCHH) +68G H5 H(CCHH) +68G H6 H(CCHH) +68G H7 H(CCCH) +68G H8 H(CCCH) +68G H9 H(CCCH) +68G H10 H(CCCH) +68G H11 H(CCCH) +68G H12 H(CCCH) +68G H13 H(CC3) +68G H14 H(CCHH) +68G H15 H(CCHH) +68G H16 H(CCHH) +68G H17 H(CCCH) +68G H18 H(CCCH) +68G H19 H(CCCH) +68G H20 H(CCCH) +68G H21 H(CCCH) +68G H22 H(CCCH) +68G H23 H(CC3) +68G H24 H(CCHH) +68G H25 H(CCHH) +68G H26 H(CCHH) +68G H27 H(CCCH) +68G H28 H(CCCH) +68G H29 H(CCCH) +68G H30 H(CCCH) +68G H31 H(CCCH) +68G H32 H(CCCH) +68G H33 H(CC3) +68G H34 H(CCHH) +68G H35 H(CCHH) +68G H36 H(CCHH) +68G H37 H(CCHH) +68G H38 H(CCHH) +68G H39 H(CCHH) +68G H40 H(CCCH) +68G H41 H(CCCH) +68G H42 H(CC[5a]CH) +68G H43 H(CC[5a]CH) +68G H44 H(CC[5a]HH) +68G H45 H(CC[5a]HH) +68G H46 H(CC[5a]HH) +68G H47 H(CC[5a]2) +68G H48 H(CHHO) +68G H49 H(CHHO) +68G H50 H(CHHO) +68G H52 H(CC[5a]HH) +68G H53 H(CC[5a]HH) +68G H54 H(CC[5a]HH) +68G H55 H(CC[5a]2) +68G H56 H(CC[5a]CH) +68G H57 H(CC[5a]CH) +68G H58 H(CCHH) +68G H59 H(CCHH) +68G H60 H(CCHH) +68G H61 H(CC[5a]HH) +68G H62 H(CC[5a]HH) +68G H63 H(CC[5a]HH) +68G H64 H(CC[5a]2) +68G H65 H(CC[5a]HH) +68G H66 H(CC[5a]HH) +68G H67 H(CC[5a]HH) +68G H68 H(CC[5a]CH) +68G H69 H(CC[5a]CH) +68G H70 H(CCHH) +68G H71 H(CCHH) +68G H72 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +68G NA MG SINGLE n 2.09 0.04 2.09 0.04 +68G ND MG SINGLE n 2.09 0.04 2.09 0.04 +68G NC MG SINGLE n 2.09 0.04 2.09 0.04 +68G MG NB SINGLE n 2.09 0.04 2.09 0.04 +68G C1 C2 SINGLE n 1.481 0.0200 1.481 0.0200 +68G C1 O2A SINGLE n 1.447 0.0143 1.447 0.0143 +68G C2 C3 DOUBLE n 1.330 0.0100 1.330 0.0100 +68G C3 C4 SINGLE n 1.506 0.0100 1.506 0.0100 +68G C3 C5 SINGLE n 1.510 0.0101 1.510 0.0101 +68G C5 C6 SINGLE n 1.515 0.0200 1.515 0.0200 +68G C6 C7 SINGLE n 1.518 0.0200 1.518 0.0200 +68G C7 C8 SINGLE n 1.516 0.0200 1.516 0.0200 +68G C8 C9 SINGLE n 1.524 0.0200 1.524 0.0200 +68G C8 C10 SINGLE n 1.516 0.0200 1.516 0.0200 +68G C10 C11 SINGLE n 1.531 0.0135 1.531 0.0135 +68G C11 C12 SINGLE n 1.531 0.0135 1.531 0.0135 +68G C12 C13 SINGLE n 1.516 0.0200 1.516 0.0200 +68G C13 C14 SINGLE n 1.524 0.0200 1.524 0.0200 +68G C13 C15 SINGLE n 1.516 0.0200 1.516 0.0200 +68G C15 C16 SINGLE n 1.531 0.0135 1.531 0.0135 +68G C16 C17 SINGLE n 1.531 0.0135 1.531 0.0135 +68G C17 C18 SINGLE n 1.508 0.0200 1.508 0.0200 +68G C18 C19 SINGLE n 1.519 0.0200 1.519 0.0200 +68G C18 C20 SINGLE n 1.519 0.0200 1.519 0.0200 +68G O2A CGA SINGLE n 1.343 0.0157 1.343 0.0157 +68G CGA O1A DOUBLE n 1.205 0.0181 1.205 0.0181 +68G CGA CBA SINGLE n 1.502 0.0100 1.502 0.0100 +68G CBA CAA SINGLE n 1.526 0.0100 1.526 0.0100 +68G CAA C2A SINGLE n 1.501 0.0100 1.501 0.0100 +68G C2A C3A DOUBLE y 1.398 0.0134 1.398 0.0134 +68G C2A C1A SINGLE y 1.396 0.0200 1.396 0.0200 +68G C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +68G C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +68G C4A CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +68G C4A NA SINGLE y 1.350 0.0200 1.350 0.0200 +68G CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 +68G NA C1A SINGLE y 1.385 0.0100 1.385 0.0100 +68G C1A CHA DOUBLE n 1.456 0.0115 1.456 0.0115 +68G CHA CBD SINGLE n 1.493 0.0200 1.493 0.0200 +68G CHA C4D SINGLE n 1.462 0.0200 1.462 0.0200 +68G CBD CGD SINGLE n 1.510 0.0200 1.510 0.0200 +68G CBD O SINGLE n 1.421 0.0174 1.421 0.0174 +68G CBD CAD SINGLE n 1.530 0.0200 1.530 0.0200 +68G CGD O1D DOUBLE n 1.197 0.0100 1.197 0.0100 +68G CGD O2D SINGLE n 1.329 0.0105 1.329 0.0105 +68G O2D CED SINGLE n 1.449 0.0100 1.449 0.0100 +68G CAD OBD DOUBLE n 1.215 0.0114 1.215 0.0114 +68G CAD C3D SINGLE n 1.467 0.0164 1.467 0.0164 +68G C3D C2D DOUBLE y 1.421 0.0200 1.421 0.0200 +68G C3D C4D SINGLE y 1.408 0.0200 1.408 0.0200 +68G C2D CMD SINGLE n 1.493 0.0100 1.493 0.0100 +68G C2D C1D SINGLE y 1.403 0.0200 1.403 0.0200 +68G C4D ND DOUBLE y 1.322 0.0200 1.322 0.0200 +68G ND C1D SINGLE y 1.388 0.0200 1.388 0.0200 +68G C1D CHD DOUBLE n 1.393 0.0200 1.393 0.0200 +68G CHD C4C SINGLE n 1.393 0.0200 1.393 0.0200 +68G C4C NC SINGLE y 1.350 0.0200 1.350 0.0200 +68G C4C C3C DOUBLE y 1.374 0.0147 1.374 0.0147 +68G NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +68G C3C CAC SINGLE n 1.502 0.0103 1.502 0.0103 +68G C3C C2C SINGLE y 1.361 0.0149 1.361 0.0149 +68G CAC CBC SINGLE n 1.522 0.0170 1.522 0.0170 +68G C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +68G C2C C1C DOUBLE y 1.361 0.0165 1.361 0.0165 +68G C1C CHC SINGLE n 1.393 0.0200 1.393 0.0200 +68G CHC C4B DOUBLE n 1.393 0.0200 1.393 0.0200 +68G C4B NB SINGLE y 1.350 0.0200 1.350 0.0200 +68G C4B C3B SINGLE y 1.374 0.0147 1.374 0.0147 +68G NB C1B DOUBLE y 1.350 0.0200 1.350 0.0200 +68G C1B C2B SINGLE y 1.361 0.0165 1.361 0.0165 +68G C2B CMB SINGLE n 1.501 0.0106 1.501 0.0106 +68G C2B C3B DOUBLE y 1.361 0.0149 1.361 0.0149 +68G C3B CAB SINGLE n 1.502 0.0103 1.502 0.0103 +68G CAB CBB SINGLE n 1.522 0.0170 1.522 0.0170 +68G C1 H1 SINGLE n 1.092 0.0100 0.982 0.0200 +68G C1 H2 SINGLE n 1.092 0.0100 0.982 0.0200 +68G C2 H3 SINGLE n 1.085 0.0150 0.943 0.0155 +68G C4 H4 SINGLE n 1.092 0.0100 0.969 0.0191 +68G C4 H5 SINGLE n 1.092 0.0100 0.969 0.0191 +68G C4 H6 SINGLE n 1.092 0.0100 0.969 0.0191 +68G C5 H7 SINGLE n 1.092 0.0100 0.977 0.0121 +68G C5 H8 SINGLE n 1.092 0.0100 0.977 0.0121 +68G C6 H9 SINGLE n 1.092 0.0100 0.982 0.0161 +68G C6 H10 SINGLE n 1.092 0.0100 0.982 0.0161 +68G C7 H11 SINGLE n 1.092 0.0100 0.982 0.0111 +68G C7 H12 SINGLE n 1.092 0.0100 0.982 0.0111 +68G C8 H13 SINGLE n 1.092 0.0100 0.994 0.0103 +68G C9 H14 SINGLE n 1.092 0.0100 0.972 0.0156 +68G C9 H15 SINGLE n 1.092 0.0100 0.972 0.0156 +68G C9 H16 SINGLE n 1.092 0.0100 0.972 0.0156 +68G C10 H17 SINGLE n 1.092 0.0100 0.982 0.0111 +68G C10 H18 SINGLE n 1.092 0.0100 0.982 0.0111 +68G C11 H19 SINGLE n 1.092 0.0100 0.982 0.0163 +68G C11 H20 SINGLE n 1.092 0.0100 0.982 0.0163 +68G C12 H21 SINGLE n 1.092 0.0100 0.982 0.0111 +68G C12 H22 SINGLE n 1.092 0.0100 0.982 0.0111 +68G C13 H23 SINGLE n 1.092 0.0100 0.994 0.0103 +68G C14 H24 SINGLE n 1.092 0.0100 0.972 0.0156 +68G C14 H25 SINGLE n 1.092 0.0100 0.972 0.0156 +68G C14 H26 SINGLE n 1.092 0.0100 0.972 0.0156 +68G C15 H27 SINGLE n 1.092 0.0100 0.982 0.0111 +68G C15 H28 SINGLE n 1.092 0.0100 0.982 0.0111 +68G C16 H29 SINGLE n 1.092 0.0100 0.982 0.0163 +68G C16 H30 SINGLE n 1.092 0.0100 0.982 0.0163 +68G C17 H31 SINGLE n 1.092 0.0100 0.982 0.0111 +68G C17 H32 SINGLE n 1.092 0.0100 0.982 0.0111 +68G C18 H33 SINGLE n 1.092 0.0100 0.992 0.0164 +68G C19 H34 SINGLE n 1.092 0.0100 0.972 0.0156 +68G C19 H35 SINGLE n 1.092 0.0100 0.972 0.0156 +68G C19 H36 SINGLE n 1.092 0.0100 0.972 0.0156 +68G C20 H37 SINGLE n 1.092 0.0100 0.972 0.0156 +68G C20 H38 SINGLE n 1.092 0.0100 0.972 0.0156 +68G C20 H39 SINGLE n 1.092 0.0100 0.972 0.0156 +68G CBA H40 SINGLE n 1.092 0.0100 0.985 0.0125 +68G CBA H41 SINGLE n 1.092 0.0100 0.985 0.0125 +68G CAA H42 SINGLE n 1.092 0.0100 0.983 0.0149 +68G CAA H43 SINGLE n 1.092 0.0100 0.983 0.0149 +68G CMA H44 SINGLE n 1.092 0.0100 0.971 0.0135 +68G CMA H45 SINGLE n 1.092 0.0100 0.971 0.0135 +68G CMA H46 SINGLE n 1.092 0.0100 0.971 0.0135 +68G CHB H47 SINGLE n 1.085 0.0150 0.948 0.0107 +68G CED H48 SINGLE n 1.092 0.0100 0.971 0.0163 +68G CED H49 SINGLE n 1.092 0.0100 0.971 0.0163 +68G CED H50 SINGLE n 1.092 0.0100 0.971 0.0163 +68G CMD H52 SINGLE n 1.092 0.0100 0.972 0.0113 +68G CMD H53 SINGLE n 1.092 0.0100 0.972 0.0113 +68G CMD H54 SINGLE n 1.092 0.0100 0.972 0.0113 +68G CHD H55 SINGLE n 1.085 0.0150 0.948 0.0107 +68G CAC H56 SINGLE n 1.092 0.0100 0.985 0.0107 +68G CAC H57 SINGLE n 1.092 0.0100 0.985 0.0107 +68G CBC H58 SINGLE n 1.092 0.0100 0.975 0.0134 +68G CBC H59 SINGLE n 1.092 0.0100 0.975 0.0134 +68G CBC H60 SINGLE n 1.092 0.0100 0.975 0.0134 +68G CMC H61 SINGLE n 1.092 0.0100 0.971 0.0135 +68G CMC H62 SINGLE n 1.092 0.0100 0.971 0.0135 +68G CMC H63 SINGLE n 1.092 0.0100 0.971 0.0135 +68G CHC H64 SINGLE n 1.085 0.0150 0.948 0.0107 +68G CMB H65 SINGLE n 1.092 0.0100 0.971 0.0135 +68G CMB H66 SINGLE n 1.092 0.0100 0.971 0.0135 +68G CMB H67 SINGLE n 1.092 0.0100 0.971 0.0135 +68G CAB H68 SINGLE n 1.092 0.0100 0.985 0.0107 +68G CAB H69 SINGLE n 1.092 0.0100 0.985 0.0107 +68G CBB H70 SINGLE n 1.092 0.0100 0.975 0.0134 +68G CBB H71 SINGLE n 1.092 0.0100 0.975 0.0134 +68G CBB H72 SINGLE n 1.092 0.0100 0.975 0.0134 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +68G MG NA C4A 126.7500 5.0 +68G MG NA C1A 126.7500 5.0 +68G MG ND C4D 127.2065 5.0 +68G MG ND C1D 127.2065 5.0 +68G MG NC C4C 127.3755 5.0 +68G MG NC C1C 127.3755 5.0 +68G MG NB C4B 127.3755 5.0 +68G MG NB C1B 127.3755 5.0 +68G C2 C1 O2A 109.743 3.00 +68G C2 C1 H1 109.744 1.70 +68G C2 C1 H2 109.744 1.70 +68G O2A C1 H1 109.337 1.50 +68G O2A C1 H2 109.337 1.50 +68G H1 C1 H2 108.530 1.50 +68G C1 C2 C3 126.687 1.50 +68G C1 C2 H3 116.859 3.00 +68G C3 C2 H3 116.454 1.50 +68G C2 C3 C4 123.136 3.00 +68G C2 C3 C5 121.464 3.00 +68G C4 C3 C5 115.400 1.50 +68G C3 C4 H4 109.593 1.50 +68G C3 C4 H5 109.593 1.50 +68G C3 C4 H6 109.593 1.50 +68G H4 C4 H5 109.310 2.16 +68G H4 C4 H6 109.310 2.16 +68G H5 C4 H6 109.310 2.16 +68G C3 C5 C6 113.665 2.18 +68G C3 C5 H7 108.787 1.50 +68G C3 C5 H8 108.787 1.50 +68G C6 C5 H7 108.443 1.50 +68G C6 C5 H8 108.443 1.50 +68G H7 C5 H8 107.670 1.50 +68G C5 C6 C7 113.945 2.56 +68G C5 C6 H9 108.455 2.25 +68G C5 C6 H10 108.455 2.25 +68G C7 C6 H9 108.686 1.50 +68G C7 C6 H10 108.686 1.50 +68G H9 C6 H10 107.566 1.82 +68G C6 C7 C8 113.555 1.50 +68G C6 C7 H11 108.411 1.50 +68G C6 C7 H12 108.411 1.50 +68G C8 C7 H11 108.535 1.50 +68G C8 C7 H12 108.535 1.50 +68G H11 C7 H12 107.516 1.50 +68G C7 C8 C9 111.582 1.50 +68G C7 C8 C10 112.181 3.00 +68G C7 C8 H13 106.964 2.50 +68G C9 C8 C10 111.582 1.50 +68G C9 C8 H13 108.047 1.59 +68G C10 C8 H13 106.964 2.50 +68G C8 C9 H14 109.709 1.50 +68G C8 C9 H15 109.709 1.50 +68G C8 C9 H16 109.709 1.50 +68G H14 C9 H15 109.390 1.50 +68G H14 C9 H16 109.390 1.50 +68G H15 C9 H16 109.390 1.50 +68G C8 C10 C11 113.555 1.50 +68G C8 C10 H17 108.535 1.50 +68G C8 C10 H18 108.535 1.50 +68G C11 C10 H17 108.411 1.50 +68G C11 C10 H18 108.411 1.50 +68G H17 C10 H18 107.516 1.50 +68G C10 C11 C12 114.412 3.00 +68G C10 C11 H19 108.686 1.50 +68G C10 C11 H20 108.686 1.50 +68G C12 C11 H19 108.686 1.50 +68G C12 C11 H20 108.686 1.50 +68G H19 C11 H20 107.566 1.82 +68G C11 C12 C13 113.555 1.50 +68G C11 C12 H21 108.411 1.50 +68G C11 C12 H22 108.411 1.50 +68G C13 C12 H21 108.535 1.50 +68G C13 C12 H22 108.535 1.50 +68G H21 C12 H22 107.516 1.50 +68G C12 C13 C14 111.582 1.50 +68G C12 C13 C15 112.181 3.00 +68G C12 C13 H23 106.964 2.50 +68G C14 C13 C15 111.582 1.50 +68G C14 C13 H23 108.047 1.59 +68G C15 C13 H23 106.964 2.50 +68G C13 C14 H24 109.709 1.50 +68G C13 C14 H25 109.709 1.50 +68G C13 C14 H26 109.709 1.50 +68G H24 C14 H25 109.390 1.50 +68G H24 C14 H26 109.390 1.50 +68G H25 C14 H26 109.390 1.50 +68G C13 C15 C16 113.555 1.50 +68G C13 C15 H27 108.535 1.50 +68G C13 C15 H28 108.535 1.50 +68G C16 C15 H27 108.411 1.50 +68G C16 C15 H28 108.411 1.50 +68G H27 C15 H28 107.516 1.50 +68G C15 C16 C17 114.412 3.00 +68G C15 C16 H29 108.686 1.50 +68G C15 C16 H30 108.686 1.50 +68G C17 C16 H29 108.686 1.50 +68G C17 C16 H30 108.686 1.50 +68G H29 C16 H30 107.566 1.82 +68G C16 C17 C18 115.401 1.50 +68G C16 C17 H31 108.411 1.50 +68G C16 C17 H32 108.411 1.50 +68G C18 C17 H31 108.450 1.50 +68G C18 C17 H32 108.450 1.50 +68G H31 C17 H32 107.516 1.50 +68G C17 C18 C19 111.499 3.00 +68G C17 C18 C20 111.499 3.00 +68G C17 C18 H33 107.743 1.50 +68G C19 C18 C20 110.647 1.82 +68G C19 C18 H33 107.962 1.81 +68G C20 C18 H33 107.962 1.81 +68G C18 C19 H34 109.527 1.50 +68G C18 C19 H35 109.527 1.50 +68G C18 C19 H36 109.527 1.50 +68G H34 C19 H35 109.390 1.50 +68G H34 C19 H36 109.390 1.50 +68G H35 C19 H36 109.390 1.50 +68G C18 C20 H37 109.527 1.50 +68G C18 C20 H38 109.527 1.50 +68G C18 C20 H39 109.527 1.50 +68G H37 C20 H38 109.390 1.50 +68G H37 C20 H39 109.390 1.50 +68G H38 C20 H39 109.390 1.50 +68G C1 O2A CGA 116.186 3.00 +68G O2A CGA O1A 123.065 1.56 +68G O2A CGA CBA 111.612 3.00 +68G O1A CGA CBA 125.323 1.50 +68G CGA CBA CAA 113.785 2.65 +68G CGA CBA H40 109.053 1.50 +68G CGA CBA H41 109.053 1.50 +68G CAA CBA H40 108.790 1.50 +68G CAA CBA H41 108.790 1.50 +68G H40 CBA H41 107.505 1.50 +68G CBA CAA C2A 114.394 2.00 +68G CBA CAA H42 108.631 1.50 +68G CBA CAA H43 108.631 1.50 +68G C2A CAA H42 109.035 1.50 +68G C2A CAA H43 109.035 1.50 +68G H42 CAA H43 107.419 2.31 +68G CAA C2A C3A 126.743 3.00 +68G CAA C2A C1A 125.388 3.00 +68G C3A C2A C1A 107.869 3.00 +68G C2A C3A CMA 124.626 2.45 +68G C2A C3A C4A 107.569 3.00 +68G CMA C3A C4A 127.805 1.50 +68G C3A CMA H44 109.572 1.50 +68G C3A CMA H45 109.572 1.50 +68G C3A CMA H46 109.572 1.50 +68G H44 CMA H45 109.322 1.87 +68G H44 CMA H46 109.322 1.87 +68G H45 CMA H46 109.322 1.87 +68G C3A C4A CHB 128.248 3.00 +68G C3A C4A NA 109.259 1.50 +68G CHB C4A NA 122.493 3.00 +68G C4A CHB C1B 124.237 3.00 +68G C4A CHB H47 117.882 3.00 +68G C1B CHB H47 117.882 3.00 +68G C4A NA C1A 106.500 1.50 +68G C2A C1A NA 108.803 1.50 +68G C2A C1A CHA 127.088 3.00 +68G NA C1A CHA 124.109 3.00 +68G C1A CHA CBD 123.255 3.00 +68G C1A CHA C4D 127.812 3.00 +68G CBD CHA C4D 108.933 1.50 +68G CHA CBD CGD 112.645 1.50 +68G CHA CBD O 109.471 3.00 +68G CHA CBD CAD 104.366 1.50 +68G CGD CBD O 110.525 3.00 +68G CGD CBD CAD 108.951 1.62 +68G O CBD CAD 109.471 3.00 +68G CBD CGD O1D 124.143 1.50 +68G CBD CGD O2D 110.752 2.20 +68G O1D CGD O2D 125.105 1.68 +68G CGD O2D CED 116.126 1.50 +68G O2D CED H48 109.385 1.50 +68G O2D CED H49 109.385 1.50 +68G O2D CED H50 109.385 1.50 +68G H48 CED H49 109.526 2.98 +68G H48 CED H50 109.526 2.98 +68G H49 CED H50 109.526 2.98 +68G CBD CAD OBD 123.985 1.50 +68G CBD CAD C3D 106.047 1.50 +68G OBD CAD C3D 129.968 1.50 +68G CAD C3D C2D 143.145 2.44 +68G CAD C3D C4D 108.502 3.00 +68G C2D C3D C4D 108.353 3.00 +68G C3D C2D CMD 125.941 2.54 +68G C3D C2D C1D 107.874 3.00 +68G CMD C2D C1D 126.185 3.00 +68G C2D CMD H52 109.553 1.50 +68G C2D CMD H53 109.553 1.50 +68G C2D CMD H54 109.553 1.50 +68G H52 CMD H53 109.464 1.50 +68G H52 CMD H54 109.464 1.50 +68G H53 CMD H54 109.464 1.50 +68G CHA C4D C3D 112.839 3.00 +68G CHA C4D ND 138.251 3.00 +68G C3D C4D ND 108.910 3.00 +68G C4D ND C1D 105.587 1.50 +68G C2D C1D ND 109.276 1.50 +68G C2D C1D CHD 128.239 3.00 +68G ND C1D CHD 122.485 3.00 +68G C1D CHD C4C 124.237 3.00 +68G C1D CHD H55 117.882 3.00 +68G C4C CHD H55 117.882 3.00 +68G CHD C4C NC 122.751 3.00 +68G CHD C4C C3C 128.506 3.00 +68G NC C4C C3C 108.743 1.50 +68G C4C NC C1C 105.249 3.00 +68G C4C C3C CAC 125.476 3.00 +68G C4C C3C C2C 108.632 3.00 +68G CAC C3C C2C 125.891 1.50 +68G C3C CAC CBC 112.705 1.50 +68G C3C CAC H56 109.068 1.50 +68G C3C CAC H57 109.068 1.50 +68G CBC CAC H56 108.996 1.50 +68G CBC CAC H57 108.996 1.50 +68G H56 CAC H57 107.849 1.50 +68G CAC CBC H58 109.532 1.50 +68G CAC CBC H59 109.532 1.50 +68G CAC CBC H60 109.532 1.50 +68G H58 CBC H59 109.323 2.47 +68G H58 CBC H60 109.323 2.47 +68G H59 CBC H60 109.323 2.47 +68G C3C C2C CMC 124.744 3.00 +68G C3C C2C C1C 108.632 3.00 +68G CMC C2C C1C 126.624 1.50 +68G C2C CMC H61 109.572 1.50 +68G C2C CMC H62 109.572 1.50 +68G C2C CMC H63 109.572 1.50 +68G H61 CMC H62 109.322 1.87 +68G H61 CMC H63 109.322 1.87 +68G H62 CMC H63 109.322 1.87 +68G NC C1C C2C 108.743 1.50 +68G NC C1C CHC 122.751 3.00 +68G C2C C1C CHC 128.506 3.00 +68G C1C CHC C4B 124.237 3.00 +68G C1C CHC H64 117.882 3.00 +68G C4B CHC H64 117.882 3.00 +68G CHC C4B NB 122.751 3.00 +68G CHC C4B C3B 128.506 3.00 +68G NB C4B C3B 108.743 1.50 +68G C4B NB C1B 105.249 3.00 +68G CHB C1B NB 122.751 3.00 +68G CHB C1B C2B 128.506 3.00 +68G NB C1B C2B 108.743 1.50 +68G C1B C2B CMB 126.624 1.50 +68G C1B C2B C3B 108.632 3.00 +68G CMB C2B C3B 124.744 3.00 +68G C2B CMB H65 109.572 1.50 +68G C2B CMB H66 109.572 1.50 +68G C2B CMB H67 109.572 1.50 +68G H65 CMB H66 109.322 1.87 +68G H65 CMB H67 109.322 1.87 +68G H66 CMB H67 109.322 1.87 +68G C4B C3B C2B 108.632 3.00 +68G C4B C3B CAB 125.476 3.00 +68G C2B C3B CAB 125.891 1.50 +68G C3B CAB CBB 112.705 1.50 +68G C3B CAB H68 109.068 1.50 +68G C3B CAB H69 109.068 1.50 +68G CBB CAB H68 108.996 1.50 +68G CBB CAB H69 108.996 1.50 +68G H68 CAB H69 107.849 1.50 +68G CAB CBB H70 109.532 1.50 +68G CAB CBB H71 109.532 1.50 +68G CAB CBB H72 109.532 1.50 +68G H70 CBB H71 109.323 2.47 +68G H70 CBB H72 109.323 2.47 +68G H71 CBB H72 109.323 2.47 +68G NB MG NA 87.68 4.56 +68G NB MG ND 156.75 5.59 +68G NB MG NC 87.68 4.56 +68G NA MG ND 87.68 4.56 +68G NA MG NC 156.75 5.59 +68G ND MG NC 87.68 4.56 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +68G sp2_sp3_1 C3 C2 C1 O2A 120.000 20.0 6 +68G sp2_sp3_2 C2 C1 O2A CGA 180.000 20.0 3 +68G sp3_sp3_1 C10 C11 C12 C13 180.000 10.0 3 +68G sp3_sp3_2 C11 C12 C13 C14 180.000 10.0 3 +68G sp3_sp3_3 C12 C13 C14 H24 180.000 10.0 3 +68G sp3_sp3_4 C12 C13 C15 C16 180.000 10.0 3 +68G sp3_sp3_5 C13 C15 C16 C17 180.000 10.0 3 +68G sp3_sp3_6 C15 C16 C17 C18 180.000 10.0 3 +68G sp3_sp3_7 C16 C17 C18 C19 -60.000 10.0 3 +68G sp3_sp3_8 C17 C18 C19 H34 180.000 10.0 3 +68G sp3_sp3_9 C17 C18 C20 H37 60.000 10.0 3 +68G sp2_sp2_1 C1 C2 C3 C4 0.000 5.0 2 +68G sp2_sp2_2 O1A CGA O2A C1 180.000 5.0 2 +68G sp2_sp3_3 O2A CGA CBA CAA 120.000 20.0 6 +68G sp3_sp3_10 C2A CAA CBA CGA 180.000 10.0 3 +68G sp2_sp3_4 C3A C2A CAA CBA -90.000 20.0 6 +68G const_0 CAA C2A C3A CMA 0.000 0.0 1 +68G const_1 NA C1A C2A CAA 180.000 0.0 1 +68G sp2_sp3_5 C2A C3A CMA H44 150.000 20.0 6 +68G const_2 CMA C3A C4A CHB 0.000 0.0 1 +68G sp2_sp2_3 C3A C4A CHB C1B 180.000 5.0 2 +68G const_3 CHB C4A NA C1A 180.000 0.0 1 +68G sp2_sp2_4 NB C1B CHB C4A 0.000 5.0 2 +68G sp2_sp3_6 C2 C3 C4 H4 0.000 20.0 6 +68G sp2_sp3_7 C2 C3 C5 C6 120.000 20.0 6 +68G const_4 C2A C1A NA C4A 0.000 0.0 1 +68G sp2_sp2_5 C2A C1A CHA CBD 180.000 5.0 2 +68G sp2_sp3_8 C1A CHA CBD CGD -60.000 20.0 6 +68G sp2_sp2_6 C3D C4D CHA C1A 180.000 5.0 1 +68G sp2_sp3_9 O1D CGD CBD O 120.000 20.0 6 +68G sp2_sp3_10 OBD CAD CBD CGD -60.000 20.0 6 +68G sp2_sp2_7 O1D CGD O2D CED 0.000 5.0 2 +68G sp2_sp3_11 H48 CED O2D CGD -60.000 20.0 3 +68G sp2_sp2_8 C2D C3D CAD OBD 0.000 5.0 1 +68G const_5 CMD C2D C3D CAD 0.000 0.0 1 +68G const_6 CAD C3D C4D CHA 0.000 0.0 1 +68G sp2_sp3_12 C3D C2D CMD H52 150.000 20.0 6 +68G const_7 CHD C1D C2D CMD 0.000 0.0 1 +68G const_8 CHA C4D ND C1D 180.000 0.0 1 +68G const_9 CHD C1D ND C4D 180.000 0.0 1 +68G sp2_sp2_9 C2D C1D CHD C4C 180.000 5.0 2 +68G sp2_sp2_10 NC C4C CHD C1D 0.000 5.0 2 +68G const_10 CHD C4C NC C1C 180.000 0.0 1 +68G const_11 CAC C3C C4C CHD 0.000 0.0 1 +68G const_12 CHC C1C NC C4C 180.000 0.0 1 +68G sp3_sp3_11 C3 C5 C6 C7 180.000 10.0 3 +68G sp2_sp3_13 C4C C3C CAC CBC -90.000 20.0 6 +68G const_13 CMC C2C C3C CAC 0.000 0.0 1 +68G sp3_sp3_12 C3C CAC CBC H58 180.000 10.0 3 +68G sp2_sp3_14 C3C C2C CMC H61 150.000 20.0 6 +68G const_14 CHC C1C C2C CMC 0.000 0.0 1 +68G sp2_sp2_11 NC C1C CHC C4B 0.000 5.0 2 +68G sp2_sp2_12 NB C4B CHC C1C 0.000 5.0 2 +68G const_15 CHC C4B NB C1B 180.000 0.0 1 +68G const_16 CAB C3B C4B CHC 0.000 0.0 1 +68G const_17 CHB C1B NB C4B 180.000 0.0 1 +68G const_18 CHB C1B C2B CMB 0.000 0.0 1 +68G sp3_sp3_13 C5 C6 C7 C8 180.000 10.0 3 +68G sp2_sp3_15 C1B C2B CMB H65 150.000 20.0 6 +68G const_19 CMB C2B C3B CAB 0.000 0.0 1 +68G sp2_sp3_16 C4B C3B CAB CBB -90.000 20.0 6 +68G sp3_sp3_14 C3B CAB CBB H70 180.000 10.0 3 +68G sp3_sp3_15 C6 C7 C8 C9 180.000 10.0 3 +68G sp3_sp3_16 C7 C8 C9 H14 180.000 10.0 3 +68G sp3_sp3_17 C11 C10 C8 C7 180.000 10.0 3 +68G sp3_sp3_18 C8 C10 C11 C12 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +68G chir_1 C8 C7 C10 C9 negative +68G chir_2 C13 C12 C15 C14 negative +68G chir_3 C18 C17 C19 C20 both +68G chir_4 CBD O CGD CAD positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +68G plan-14 MG 0.060 +68G plan-14 NA 0.060 +68G plan-14 C4A 0.060 +68G plan-14 C1A 0.060 +68G plan-15 MG 0.060 +68G plan-15 ND 0.060 +68G plan-15 C4D 0.060 +68G plan-15 C1D 0.060 +68G plan-16 MG 0.060 +68G plan-16 NC 0.060 +68G plan-16 C4C 0.060 +68G plan-16 C1C 0.060 +68G plan-17 MG 0.060 +68G plan-17 NB 0.060 +68G plan-17 C4B 0.060 +68G plan-17 C1B 0.060 +68G plan-1 C1A 0.020 +68G plan-1 C2A 0.020 +68G plan-1 C3A 0.020 +68G plan-1 C4A 0.020 +68G plan-1 CAA 0.020 +68G plan-1 CHA 0.020 +68G plan-1 CHB 0.020 +68G plan-1 CMA 0.020 +68G plan-1 NA 0.020 +68G plan-2 C1D 0.020 +68G plan-2 C2D 0.020 +68G plan-2 C3D 0.020 +68G plan-2 C4D 0.020 +68G plan-2 CAD 0.020 +68G plan-2 CHA 0.020 +68G plan-2 CHD 0.020 +68G plan-2 CMD 0.020 +68G plan-2 ND 0.020 +68G plan-3 C1C 0.020 +68G plan-3 C2C 0.020 +68G plan-3 C3C 0.020 +68G plan-3 C4C 0.020 +68G plan-3 CAC 0.020 +68G plan-3 CHC 0.020 +68G plan-3 CHD 0.020 +68G plan-3 CMC 0.020 +68G plan-3 NC 0.020 +68G plan-4 C1B 0.020 +68G plan-4 C2B 0.020 +68G plan-4 C3B 0.020 +68G plan-4 C4B 0.020 +68G plan-4 CAB 0.020 +68G plan-4 CHB 0.020 +68G plan-4 CHC 0.020 +68G plan-4 CMB 0.020 +68G plan-4 NB 0.020 +68G plan-5 C1 0.020 +68G plan-5 C2 0.020 +68G plan-5 C3 0.020 +68G plan-5 H3 0.020 +68G plan-6 C2 0.020 +68G plan-6 C3 0.020 +68G plan-6 C4 0.020 +68G plan-6 C5 0.020 +68G plan-7 CBA 0.020 +68G plan-7 CGA 0.020 +68G plan-7 O1A 0.020 +68G plan-7 O2A 0.020 +68G plan-8 C1B 0.020 +68G plan-8 C4A 0.020 +68G plan-8 CHB 0.020 +68G plan-8 H47 0.020 +68G plan-9 C1A 0.020 +68G plan-9 C4D 0.020 +68G plan-9 CBD 0.020 +68G plan-9 CHA 0.020 +68G plan-10 CBD 0.020 +68G plan-10 CGD 0.020 +68G plan-10 O1D 0.020 +68G plan-10 O2D 0.020 +68G plan-11 C3D 0.020 +68G plan-11 CAD 0.020 +68G plan-11 CBD 0.020 +68G plan-11 OBD 0.020 +68G plan-12 C1D 0.020 +68G plan-12 C4C 0.020 +68G plan-12 CHD 0.020 +68G plan-12 H55 0.020 +68G plan-13 C1C 0.020 +68G plan-13 C4B 0.020 +68G plan-13 CHC 0.020 +68G plan-13 H64 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +68G ring-1 C2A YES +68G ring-1 C3A YES +68G ring-1 C4A YES +68G ring-1 NA YES +68G ring-1 C1A YES +68G ring-2 CHA NO +68G ring-2 CBD NO +68G ring-2 CAD NO +68G ring-2 C3D NO +68G ring-2 C4D NO +68G ring-3 C3D YES +68G ring-3 C2D YES +68G ring-3 C4D YES +68G ring-3 ND YES +68G ring-3 C1D YES +68G ring-4 C4C YES +68G ring-4 NC YES +68G ring-4 C3C YES +68G ring-4 C2C YES +68G ring-4 C1C YES +68G ring-5 C4B YES +68G ring-5 NB YES +68G ring-5 C1B YES +68G ring-5 C2B YES +68G ring-5 C3B YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +68G acedrg 311 'dictionary generator' +68G 'acedrg_database' 12 'data source' +68G rdkit 2019.09.1 'Chemoinformatics tool' +68G servalcat 0.4.93 'optimization tool' +68G metalCoord 0.1.63 'metal coordination analysis' diff --git a/6/6B6.cif b/6/6B6.cif new file mode 100644 index 000000000..9da55d845 --- /dev/null +++ b/6/6B6.cif @@ -0,0 +1,92 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +6B6 6B6 "platinum(4+) tetrahydroxide" NON-POLYMER 8 4 . + +data_comp_6B6 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +6B6 PT1 PT1 PT PT 4.00 -0.014 0.016 0.018 +6B6 O2 O2 O O -1 -0.831 0.050 -1.862 +6B6 O3 O3 O O -1 -0.628 1.672 1.060 +6B6 O1 O1 O O -1 -0.629 -1.675 1.000 +6B6 O4 O4 O O -1 2.031 0.018 -0.125 +6B6 H4 H4 H H 0 -1.628 0.386 -1.824 +6B6 H1 H1 H H 0 -1.493 1.712 1.054 +6B6 H3 H3 H H 0 -1.494 -1.696 1.026 +6B6 H2 H2 H H 0 2.263 -0.094 -0.952 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6B6 O2 O(H) +6B6 O3 O(H) +6B6 O1 O(H) +6B6 O4 O(H) +6B6 H4 H(O) +6B6 H1 H(O) +6B6 H3 H(O) +6B6 H2 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +6B6 O3 PT1 SINGLE n 2.05 0.06 2.05 0.06 +6B6 PT1 O2 SINGLE n 2.05 0.06 2.05 0.06 +6B6 PT1 O1 SINGLE n 2.05 0.06 2.05 0.06 +6B6 PT1 O4 SINGLE n 2.05 0.06 2.05 0.06 +6B6 O2 H4 SINGLE n 0.972 0.0180 0.866 0.0200 +6B6 O3 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +6B6 O1 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +6B6 O4 H2 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +6B6 PT1 O3 H1 109.47 5.0 +6B6 PT1 O2 H4 109.47 5.0 +6B6 PT1 O1 H3 109.47 5.0 +6B6 PT1 O4 H2 109.47 5.0 +6B6 O3 PT1 O2 109.47 5.0 +6B6 O3 PT1 O1 109.47 5.0 +6B6 O3 PT1 O4 109.47 5.0 +6B6 O2 PT1 O1 109.47 5.0 +6B6 O2 PT1 O4 109.47 5.0 +6B6 O1 PT1 O4 109.47 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6B6 acedrg 311 'dictionary generator' +6B6 'acedrg_database' 12 'data source' +6B6 rdkit 2019.09.1 'Chemoinformatics tool' +6B6 servalcat 0.4.93 'optimization tool' +6B6 metalCoord 0.1.63 'metal coordination analysis' diff --git a/6/6BP.cif b/6/6BP.cif index 90ba29218..df5e05f4b 100644 --- a/6/6BP.cif +++ b/6/6BP.cif @@ -7,25 +7,26 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -6BP 6BP 'HEXABROMOPLATINATE(IV) ' NON-POLYMER 7 7 . +6BP 6BP HEXABROMOPLATINATE(IV) NON-POLYMER 6 0 . data_comp_6BP loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6BP PT PT PT 0 0.000 0.000 0.000 -6BP BR1 BR BR 0.000 -1.768 0.000 1.768 -6BP BR2 BR BR 0.000 1.768 -0.000 -1.768 -6BP BR3 BR BR 0.000 1.768 0.000 1.768 -6BP BR4 BR BR 0.000 -1.768 -0.000 -1.768 -6BP BR5 BR BR -1.000 -0.000 2.500 -0.000 -6BP BR6 BR BR -1.000 0.000 -2.500 0.000 +6BP PT PT PT PT 0.00 5.832 3.734 29.817 +6BP BR1 BR1 BR BR -1 6.992 1.528 29.781 +6BP BR2 BR2 BR BR -1 4.686 5.917 29.852 +6BP BR3 BR3 BR BR -1 4.090 2.807 31.106 +6BP BR4 BR4 BR BR -1 7.640 4.697 28.479 +6BP BR5 BR5 BR BR -1 4.590 3.118 27.692 +6BP BR6 BR6 BR BR -1 6.968 4.297 31.758 loop_ _chem_comp_bond.comp_id @@ -36,12 +37,23 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6BP PT BR1 SING 2.487 0.020 2.487 0.020 -6BP PT BR2 SING 2.487 0.020 2.487 0.020 -6BP PT BR3 SING 2.487 0.020 2.487 0.020 -6BP PT BR4 SING 2.487 0.020 2.487 0.020 -6BP PT BR5 SING 2.487 0.020 2.487 0.020 -6BP PT BR6 SING 2.487 0.020 2.487 0.020 +6BP PT BR1 SING 2.47 0.05 2.47 0.05 +6BP PT BR2 SING 2.47 0.05 2.47 0.05 +6BP PT BR3 SING 2.47 0.05 2.47 0.05 +6BP PT BR4 SING 2.47 0.05 2.47 0.05 +6BP PT BR5 SING 2.47 0.05 2.47 0.05 +6BP PT BR6 SING 2.47 0.05 2.47 0.05 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6BP acedrg 311 'dictionary generator' +6BP 'acedrg_database' 12 'data source' +6BP rdkit 2019.09.1 'Chemoinformatics tool' +6BP metalCoord 0.1.63 'metal coordination analysis' +6BP servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -50,33 +62,18 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6BP BR1 PT BR2 90.000 3.00 -6BP BR1 PT BR2 180.000 3.00 -6BP BR1 PT BR3 90.000 3.00 -6BP BR1 PT BR3 180.000 3.00 -6BP BR1 PT BR4 90.000 3.00 -6BP BR1 PT BR4 180.000 3.00 -6BP BR1 PT BR5 90.000 3.00 -6BP BR1 PT BR5 180.000 3.00 -6BP BR1 PT BR6 90.000 3.00 -6BP BR1 PT BR6 180.000 3.00 -6BP BR2 PT BR3 90.000 3.00 -6BP BR2 PT BR3 180.000 3.00 -6BP BR2 PT BR4 90.000 3.00 -6BP BR2 PT BR4 180.000 3.00 -6BP BR2 PT BR5 90.000 3.00 -6BP BR2 PT BR5 180.000 3.00 -6BP BR2 PT BR6 90.000 3.00 -6BP BR2 PT BR6 180.000 3.00 -6BP BR3 PT BR4 90.000 3.00 -6BP BR3 PT BR4 180.000 3.00 -6BP BR3 PT BR5 90.000 3.00 -6BP BR3 PT BR5 180.000 3.00 -6BP BR3 PT BR6 90.000 3.00 -6BP BR3 PT BR6 180.000 3.00 -6BP BR4 PT BR5 90.000 3.00 -6BP BR4 PT BR5 180.000 3.00 -6BP BR4 PT BR6 90.000 3.00 -6BP BR4 PT BR6 180.000 3.00 -6BP BR5 PT BR6 90.000 3.00 -6BP BR5 PT BR6 180.000 3.00 +6BP BR1 PT BR2 179.98 0.01 +6BP BR1 PT BR3 90.0 0.71 +6BP BR1 PT BR4 90.0 0.71 +6BP BR1 PT BR5 90.0 0.71 +6BP BR1 PT BR6 90.0 0.71 +6BP BR2 PT BR3 90.0 0.71 +6BP BR2 PT BR4 90.0 0.71 +6BP BR2 PT BR5 90.0 0.71 +6BP BR2 PT BR6 90.0 0.71 +6BP BR3 PT BR4 179.98 0.01 +6BP BR3 PT BR5 90.0 0.71 +6BP BR3 PT BR6 90.0 0.71 +6BP BR4 PT BR5 90.0 0.71 +6BP BR4 PT BR6 90.0 0.71 +6BP BR5 PT BR6 179.98 0.01 diff --git a/6/6BR.cif b/6/6BR.cif new file mode 100644 index 000000000..db8c4f81d --- /dev/null +++ b/6/6BR.cif @@ -0,0 +1,192 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +6BR 6BR threoninevanadate peptide 20 12 . + +data_comp_6BR +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +6BR V V V V 9.00 15.897 2.699 38.158 +6BR N N N NT3 1 14.662 -0.753 37.249 +6BR CA CA C CH1 0 15.336 -0.506 35.941 +6BR CB CB C CH1 0 16.075 0.864 35.911 +6BR OG1 OG1 O OC -1 15.243 1.870 36.440 +6BR O1 O1 O O -1 16.251 3.719 39.842 +6BR O2 O2 O O -1 15.834 1.308 39.029 +6BR O3 O3 O O -1 14.540 3.615 38.060 +6BR O4 O4 O O -1 17.285 3.299 37.517 +6BR CG2 CG2 C CH3 0 16.635 1.321 34.610 +6BR C C C C 0 16.280 -1.683 35.646 +6BR O O O O 0 16.199 -2.205 34.511 +6BR OXT OXT O OC -1 17.065 -2.039 36.557 +6BR H H H H 0 14.084 -0.084 37.432 +6BR H2 H2 H H 0 15.276 -0.811 37.908 +6BR H3 H3 H H 0 14.200 -1.527 37.211 +6BR HA HA H H 0 14.637 -0.477 35.238 +6BR H5 H5 H H 0 16.846 0.809 36.509 +6BR H10 H10 H H 0 17.047 2.194 34.725 +6BR H11 H11 H H 0 15.922 1.384 33.952 +6BR H12 H12 H H 0 17.305 0.687 34.302 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6BR N N(CCCH)(H)3 +6BR CA C(CCHO)(NH3)(COO)(H) +6BR CB C(CCHN)(CH3)(H)(O) +6BR OG1 O(CCCH) +6BR O1 O +6BR O2 O +6BR O3 O +6BR O4 O +6BR CG2 C(CCHO)(H)3 +6BR C C(CCHN)(O)2 +6BR O O(CCO) +6BR OXT O(CCO) +6BR H H(NCHH) +6BR H2 H(NCHH) +6BR H3 H(NCHH) +6BR HA H(CCCN) +6BR H5 H(CCCO) +6BR H10 H(CCHH) +6BR H11 H(CCHH) +6BR H12 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +6BR OG1 V SINGLE n 2.0 0.04 2.0 0.04 +6BR O4 V SINGLE n 1.64 0.03 1.64 0.03 +6BR O3 V SINGLE n 1.64 0.03 1.64 0.03 +6BR V O2 SINGLE n 1.64 0.03 1.64 0.03 +6BR V O1 SINGLE n 2.0 0.04 2.0 0.04 +6BR C O DOUBLE n 1.251 0.0183 1.251 0.0183 +6BR CB CG2 SINGLE n 1.478 0.0200 1.478 0.0200 +6BR CA C SINGLE n 1.533 0.0111 1.533 0.0111 +6BR CA CB SINGLE n 1.529 0.0196 1.529 0.0196 +6BR N CA SINGLE n 1.488 0.0100 1.488 0.0100 +6BR CB OG1 SINGLE n 1.404 0.0200 1.404 0.0200 +6BR C OXT SINGLE n 1.251 0.0183 1.251 0.0183 +6BR N H SINGLE n 1.018 0.0520 0.902 0.0102 +6BR N H2 SINGLE n 1.018 0.0520 0.902 0.0102 +6BR N H3 SINGLE n 1.018 0.0520 0.902 0.0102 +6BR CA HA SINGLE n 1.092 0.0100 0.990 0.0200 +6BR CB H5 SINGLE n 1.092 0.0100 0.977 0.0200 +6BR CG2 H10 SINGLE n 1.092 0.0100 0.972 0.0148 +6BR CG2 H11 SINGLE n 1.092 0.0100 0.972 0.0148 +6BR CG2 H12 SINGLE n 1.092 0.0100 0.972 0.0148 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +6BR V OG1 CB 109.47 5.0 +6BR CA N H 109.577 1.50 +6BR CA N H2 109.577 1.50 +6BR CA N H3 109.577 1.50 +6BR H N H2 109.032 3.00 +6BR H N H3 109.032 3.00 +6BR H2 N H3 109.032 3.00 +6BR C CA CB 110.937 3.00 +6BR C CA N 109.121 1.50 +6BR C CA HA 109.055 1.50 +6BR CB CA N 110.363 2.25 +6BR CB CA HA 108.195 2.56 +6BR N CA HA 108.639 1.50 +6BR CG2 CB CA 113.678 3.00 +6BR CG2 CB OG1 111.939 3.00 +6BR CG2 CB H5 106.133 3.00 +6BR CA CB OG1 110.075 3.00 +6BR CA CB H5 108.613 1.50 +6BR OG1 CB H5 107.293 3.00 +6BR CB CG2 H10 109.475 1.50 +6BR CB CG2 H11 109.475 1.50 +6BR CB CG2 H12 109.475 1.50 +6BR H10 CG2 H11 109.425 1.50 +6BR H10 CG2 H12 109.425 1.50 +6BR H11 CG2 H12 109.425 1.50 +6BR O C CA 117.098 1.50 +6BR O C OXT 125.804 1.50 +6BR CA C OXT 117.098 1.50 +6BR OG1 V O2 90.48 6.02 +6BR OG1 V O1 165.06 6.07 +6BR OG1 V O3 90.48 6.02 +6BR OG1 V O4 90.48 6.02 +6BR O2 V O1 90.48 6.02 +6BR O2 V O3 119.94 9.23 +6BR O2 V O4 119.94 9.23 +6BR O1 V O3 90.48 6.02 +6BR O1 V O4 90.48 6.02 +6BR O3 V O4 119.94 9.23 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +6BR chi1 N CA CB CG2 -60.000 10.0 3 +6BR sp3_sp3_1 C CA N H 180.000 10.0 3 +6BR sp3_sp3_2 CA CB CG2 H10 180.000 10.0 3 +6BR sp2_sp3_1 O C CA CB 0.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +6BR chir_1 CA N C CB positive +6BR chir_2 CB OG1 CA CG2 negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +6BR plan-1 C 0.020 +6BR plan-1 CA 0.020 +6BR plan-1 O 0.020 +6BR plan-1 OXT 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6BR acedrg 311 'dictionary generator' +6BR 'acedrg_database' 12 'data source' +6BR rdkit 2019.09.1 'Chemoinformatics tool' +6BR servalcat 0.4.93 'optimization tool' +6BR metalCoord 0.1.63 'metal coordination analysis' diff --git a/6/6CO.cif b/6/6CO.cif new file mode 100644 index 000000000..6e0d35e7c --- /dev/null +++ b/6/6CO.cif @@ -0,0 +1,686 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +6CO 6CO . NON-POLYMER 83 48 . + +data_comp_6CO +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +6CO FE FE FE FE 3.00 -1.119 -2.865 -15.655 +6CO C4 C4 C CR16 0 -1.288 -1.030 -19.931 +6CO C5 C5 C CR16 0 -1.332 -0.209 -18.831 +6CO C6 C6 C CR16 0 -1.281 -0.747 -17.570 +6CO CAB CAB C C1 0 -4.029 1.368 -13.270 +6CO CAC CAC C C1 0 3.733 -0.159 -14.611 +6CO C2 C2 C CR16 0 -1.141 -2.937 -18.520 +6CO CAA CAA C CH2 0 -3.563 -7.714 -17.212 +6CO O2D O2D O OC -1 3.561 -8.922 -19.540 +6CO CGD CGD C C 0 2.328 -8.767 -19.411 +6CO O1D O1D O O 0 1.479 -9.627 -19.725 +6CO CBD CBD C CH2 0 1.829 -7.445 -18.835 +6CO CAD CAD C CH2 0 1.863 -7.357 -17.312 +6CO C3D C3D C CR5 0 1.552 -5.977 -16.790 +6CO C2D C2D C CR5 0 2.452 -4.984 -16.536 +6CO CMD CMD C CH3 0 3.949 -5.094 -16.677 +6CO C4D C4D C CR5 0 0.297 -5.463 -16.524 +6CO CHA CHA C C1 0 -0.925 -6.124 -16.660 +6CO ND ND N NRD5 -1 0.408 -4.172 -16.092 +6CO C1D C1D C CR5 0 1.743 -3.896 -16.084 +6CO CHD CHD C C1 0 2.266 -2.661 -15.701 +6CO NB NB N NRD5 -1 -2.642 -1.694 -14.918 +6CO C4B C4B C CR5 0 -2.539 -0.473 -14.252 +6CO C3B C3B C CR5 0 -3.795 0.056 -13.954 +6CO CBB CBB C C2 0 -5.073 2.150 -13.087 +6CO C2B C2B C CR5 0 -4.712 -0.888 -14.476 +6CO CMB CMB C CH3 0 -6.212 -0.798 -14.401 +6CO C1B C1B C CR5 0 -3.975 -1.924 -15.048 +6CO CHB CHB C C1 0 -4.491 -3.078 -15.640 +6CO NC NC N NRD5 1 0.252 -1.506 -14.936 +6CO C4C C4C C CR5 0 1.634 -1.549 -15.108 +6CO C3C C3C C CR5 0 2.257 -0.418 -14.578 +6CO CBC CBC C C2 0 4.540 0.734 -14.076 +6CO C2C C2C C CR5 0 1.192 0.375 -14.087 +6CO CMC CMC C CH3 0 1.327 1.723 -13.432 +6CO C1C C1C C CR5 0 0.004 -0.327 -14.301 +6CO CHC CHC C C1 0 -1.284 0.101 -13.965 +6CO NA NA N NRD5 1 -2.476 -4.355 -16.070 +6CO C1A C1A C CR5 0 -2.218 -5.626 -16.495 +6CO C4A C4A C CR5 0 -3.834 -4.247 -16.021 +6CO C3A C3A C CR5 0 -4.414 -5.422 -16.434 +6CO CMA CMA C CH3 0 -5.891 -5.713 -16.526 +6CO C2A C2A C CR5 0 -3.407 -6.296 -16.721 +6CO CBA CBA C CH2 0 -3.673 -8.776 -16.120 +6CO CGA CGA C C 0 -2.382 -9.050 -15.353 +6CO O1A O1A O OC -1 -2.254 -8.541 -14.220 +6CO O2A O2A O O 0 -1.519 -9.770 -15.897 +6CO C1 C1 C CR6 -1 -1.184 -2.128 -17.379 +6CO C3 C3 C CR16 0 -1.193 -2.391 -19.777 +6CO H1 H1 H H 0 -1.323 -0.657 -20.797 +6CO H2 H2 H H 0 -1.397 0.726 -18.948 +6CO H3 H3 H H 0 -1.313 -0.167 -16.837 +6CO H4 H4 H H 0 -3.271 1.736 -12.844 +6CO H5 H5 H H 0 4.230 -0.759 -15.143 +6CO H6 H6 H H 0 -1.077 -3.865 -18.441 +6CO H7 H7 H H 0 -2.804 -7.943 -17.791 +6CO H8 H8 H H 0 -4.359 -7.776 -17.785 +6CO H10 H10 H H 0 0.904 -7.301 -19.140 +6CO H11 H11 H H 0 2.378 -6.716 -19.206 +6CO H12 H12 H H 0 2.749 -7.641 -16.998 +6CO H13 H13 H H 0 1.220 -8.002 -16.944 +6CO H14 H14 H H 0 4.324 -4.236 -16.929 +6CO H15 H15 H H 0 4.176 -5.741 -17.364 +6CO H16 H16 H H 0 4.335 -5.377 -15.832 +6CO H17 H17 H H 0 -0.871 -7.042 -16.878 +6CO H18 H18 H H 0 3.181 -2.536 -15.900 +6CO H19 H19 H H 0 -4.981 2.939 -12.578 +6CO H20 H20 H H 0 -5.902 1.942 -13.482 +6CO H21 H21 H H 0 -6.473 -0.331 -13.593 +6CO H22 H22 H H 0 -6.600 -1.687 -14.383 +6CO H23 H23 H H 0 -6.548 -0.316 -15.174 +6CO H24 H24 H H 0 -5.409 -3.042 -15.864 +6CO H25 H25 H H 0 5.461 0.707 -14.273 +6CO H26 H26 H H 0 4.209 1.384 -13.480 +6CO H27 H27 H H 0 0.517 2.242 -13.560 +6CO H28 H28 H H 0 2.066 2.208 -13.830 +6CO H29 H29 H H 0 1.490 1.610 -12.482 +6CO H30 H30 H H 0 -1.320 0.885 -13.439 +6CO H31 H31 H H 0 -6.374 -5.192 -15.865 +6CO H32 H32 H H 0 -6.059 -6.654 -16.358 +6CO H33 H33 H H 0 -6.213 -5.483 -17.412 +6CO H34 H34 H H 0 -3.975 -9.618 -16.531 +6CO H35 H35 H H 0 -4.365 -8.496 -15.478 +6CO H37 H37 H H 0 -1.163 -2.948 -20.539 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6CO C4 C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|H<1>} +6CO C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +6CO C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|C<3>,2|H<1>} +6CO CAB C(C[5a]C[5a]2)(CHH)(H) +6CO CAC C(C[5a]C[5a]2)(CHH)(H) +6CO C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|C<3>,2|H<1>} +6CO CAA C(C[5a]C[5a]2)(CCHH)(H)2 +6CO O2D O(CCO) +6CO CGD C(CCHH)(O)2 +6CO O1D O(CCO) +6CO CBD C(CC[5a]HH)(COO)(H)2 +6CO CAD C(C[5a]C[5a]2)(CCHH)(H)2 +6CO C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +6CO C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +6CO CMD C(C[5a]C[5a]2)(H)3 +6CO C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6CO CHA C(C[5a]C[5a]N[5a])2(H) +6CO ND N[5a](C[5a]C[5a]C)2{2|C<4>} +6CO C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6CO CHD C(C[5a]C[5a]N[5a])2(H) +6CO NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +6CO C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6CO C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +6CO CBB C(CC[5a]H)(H)2 +6CO C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +6CO CMB C(C[5a]C[5a]2)(H)3 +6CO C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +6CO CHB C(C[5a]C[5a]N[5a])2(H) +6CO NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +6CO C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6CO C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +6CO CBC C(CC[5a]H)(H)2 +6CO C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +6CO CMC C(C[5a]C[5a]2)(H)3 +6CO C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +6CO CHC C(C[5a]C[5a]N[5a])2(H) +6CO NA N[5a](C[5a]C[5a]C)2{2|C<4>} +6CO C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6CO C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6CO C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +6CO CMA C(C[5a]C[5a]2)(H)3 +6CO C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +6CO CBA C(CC[5a]HH)(COO)(H)2 +6CO CGA C(CCHH)(O)2 +6CO O1A O(CCO) +6CO O2A O(CCO) +6CO C1 C[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +6CO C3 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +6CO H1 H(C[6a]C[6a]2) +6CO H2 H(C[6a]C[6a]2) +6CO H3 H(C[6a]C[6a]2) +6CO H4 H(CC[5a]C) +6CO H5 H(CC[5a]C) +6CO H6 H(C[6a]C[6a]2) +6CO H7 H(CC[5a]CH) +6CO H8 H(CC[5a]CH) +6CO H10 H(CCCH) +6CO H11 H(CCCH) +6CO H12 H(CC[5a]CH) +6CO H13 H(CC[5a]CH) +6CO H14 H(CC[5a]HH) +6CO H15 H(CC[5a]HH) +6CO H16 H(CC[5a]HH) +6CO H17 H(CC[5a]2) +6CO H18 H(CC[5a]2) +6CO H19 H(CCH) +6CO H20 H(CCH) +6CO H21 H(CC[5a]HH) +6CO H22 H(CC[5a]HH) +6CO H23 H(CC[5a]HH) +6CO H24 H(CC[5a]2) +6CO H25 H(CCH) +6CO H26 H(CCH) +6CO H27 H(CC[5a]HH) +6CO H28 H(CC[5a]HH) +6CO H29 H(CC[5a]HH) +6CO H30 H(CC[5a]2) +6CO H31 H(CC[5a]HH) +6CO H32 H(CC[5a]HH) +6CO H33 H(CC[5a]HH) +6CO H34 H(CCCH) +6CO H35 H(CCCH) +6CO H37 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +6CO C1 FE SINGLE n 1.76 0.04 1.76 0.04 +6CO ND FE SINGLE n 1.99 0.03 1.99 0.03 +6CO NA FE SINGLE n 1.99 0.03 1.99 0.03 +6CO FE NC SINGLE n 1.99 0.03 1.99 0.03 +6CO FE NB SINGLE n 1.99 0.03 1.99 0.03 +6CO CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +6CO O2D CGD SINGLE n 1.249 0.0161 1.249 0.0161 +6CO CGD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +6CO C4 C3 DOUBLE y 1.376 0.0151 1.376 0.0151 +6CO C4 C5 SINGLE y 1.376 0.0151 1.376 0.0151 +6CO C2 C3 SINGLE y 1.372 0.0133 1.372 0.0133 +6CO CBD CAD SINGLE n 1.526 0.0100 1.526 0.0100 +6CO C5 C6 DOUBLE y 1.372 0.0133 1.372 0.0133 +6CO C2 C1 DOUBLE y 1.391 0.0200 1.391 0.0200 +6CO C6 C1 SINGLE y 1.391 0.0200 1.391 0.0200 +6CO CAD C3D SINGLE n 1.502 0.0100 1.502 0.0100 +6CO CAA C2A SINGLE n 1.502 0.0100 1.502 0.0100 +6CO CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +6CO C3A C2A DOUBLE y 1.361 0.0149 1.361 0.0149 +6CO C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +6CO C3D C2D DOUBLE y 1.361 0.0149 1.361 0.0149 +6CO C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +6CO C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +6CO C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +6CO C4D CHA DOUBLE n 1.393 0.0200 1.393 0.0200 +6CO CHA C1A SINGLE n 1.393 0.0200 1.393 0.0200 +6CO C2D C1D SINGLE y 1.361 0.0165 1.361 0.0165 +6CO C4A C3A SINGLE y 1.361 0.0165 1.361 0.0165 +6CO C4D ND SINGLE y 1.350 0.0200 1.350 0.0200 +6CO NA C1A DOUBLE y 1.350 0.0200 1.350 0.0200 +6CO CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +6CO ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +6CO C1D CHD DOUBLE n 1.393 0.0200 1.393 0.0200 +6CO NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +6CO CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +6CO CHD C4C SINGLE n 1.407 0.0200 1.407 0.0200 +6CO C1B CHB SINGLE n 1.393 0.0200 1.393 0.0200 +6CO NC C4C DOUBLE y 1.388 0.0142 1.388 0.0142 +6CO C4C C3C SINGLE y 1.388 0.0111 1.388 0.0111 +6CO CGA O2A DOUBLE n 1.249 0.0161 1.249 0.0161 +6CO NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +6CO C2B C1B DOUBLE y 1.379 0.0175 1.379 0.0175 +6CO CGA O1A SINGLE n 1.249 0.0161 1.249 0.0161 +6CO NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +6CO NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +6CO CAC C3C SINGLE n 1.456 0.0200 1.456 0.0200 +6CO CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +6CO C3C C2C DOUBLE y 1.401 0.0200 1.401 0.0200 +6CO C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +6CO C3B C2B SINGLE y 1.401 0.0200 1.401 0.0200 +6CO C2C C1C SINGLE y 1.379 0.0175 1.379 0.0175 +6CO C1C CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +6CO C4B CHC SINGLE n 1.407 0.0200 1.407 0.0200 +6CO C4B C3B DOUBLE y 1.388 0.0111 1.388 0.0111 +6CO C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +6CO CAB C3B SINGLE n 1.456 0.0200 1.456 0.0200 +6CO CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +6CO C4 H1 SINGLE n 1.085 0.0150 0.944 0.0172 +6CO C5 H2 SINGLE n 1.085 0.0150 0.944 0.0172 +6CO C6 H3 SINGLE n 1.085 0.0150 0.943 0.0200 +6CO CAB H4 SINGLE n 1.085 0.0150 0.945 0.0100 +6CO CAC H5 SINGLE n 1.085 0.0150 0.945 0.0100 +6CO C2 H6 SINGLE n 1.085 0.0150 0.943 0.0200 +6CO CAA H7 SINGLE n 1.092 0.0100 0.983 0.0149 +6CO CAA H8 SINGLE n 1.092 0.0100 0.983 0.0149 +6CO CBD H10 SINGLE n 1.092 0.0100 0.985 0.0125 +6CO CBD H11 SINGLE n 1.092 0.0100 0.985 0.0125 +6CO CAD H12 SINGLE n 1.092 0.0100 0.983 0.0149 +6CO CAD H13 SINGLE n 1.092 0.0100 0.983 0.0149 +6CO CMD H14 SINGLE n 1.092 0.0100 0.971 0.0135 +6CO CMD H15 SINGLE n 1.092 0.0100 0.971 0.0135 +6CO CMD H16 SINGLE n 1.092 0.0100 0.971 0.0135 +6CO CHA H17 SINGLE n 1.085 0.0150 0.948 0.0107 +6CO CHD H18 SINGLE n 1.085 0.0150 0.948 0.0107 +6CO CBB H19 SINGLE n 1.085 0.0150 0.943 0.0100 +6CO CBB H20 SINGLE n 1.085 0.0150 0.943 0.0100 +6CO CMB H21 SINGLE n 1.092 0.0100 0.971 0.0135 +6CO CMB H22 SINGLE n 1.092 0.0100 0.971 0.0135 +6CO CMB H23 SINGLE n 1.092 0.0100 0.971 0.0135 +6CO CHB H24 SINGLE n 1.085 0.0150 0.948 0.0107 +6CO CBC H25 SINGLE n 1.085 0.0150 0.943 0.0100 +6CO CBC H26 SINGLE n 1.085 0.0150 0.943 0.0100 +6CO CMC H27 SINGLE n 1.092 0.0100 0.971 0.0135 +6CO CMC H28 SINGLE n 1.092 0.0100 0.971 0.0135 +6CO CMC H29 SINGLE n 1.092 0.0100 0.971 0.0135 +6CO CHC H30 SINGLE n 1.085 0.0150 0.948 0.0107 +6CO CMA H31 SINGLE n 1.092 0.0100 0.971 0.0135 +6CO CMA H32 SINGLE n 1.092 0.0100 0.971 0.0135 +6CO CMA H33 SINGLE n 1.092 0.0100 0.971 0.0135 +6CO CBA H34 SINGLE n 1.092 0.0100 0.985 0.0125 +6CO CBA H35 SINGLE n 1.092 0.0100 0.985 0.0125 +6CO C3 H37 SINGLE n 1.085 0.0150 0.944 0.0172 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +6CO FE C1 C2 119.8580 5.0 +6CO FE C1 C6 119.8580 5.0 +6CO FE ND C4D 127.3755 5.0 +6CO FE ND C1D 127.3755 5.0 +6CO FE NA C1A 127.3755 5.0 +6CO FE NA C4A 127.3755 5.0 +6CO FE NC C4C 127.1020 5.0 +6CO FE NC C1C 127.1020 5.0 +6CO FE NB C1B 127.1020 5.0 +6CO FE NB C4B 127.1020 5.0 +6CO C3 C4 C5 120.128 1.50 +6CO C3 C4 H1 119.936 1.50 +6CO C5 C4 H1 119.936 1.50 +6CO C4 C5 C6 119.509 1.50 +6CO C4 C5 H2 119.978 1.50 +6CO C6 C5 H2 120.512 1.50 +6CO C5 C6 C1 120.284 1.50 +6CO C5 C6 H3 119.160 1.50 +6CO C1 C6 H3 120.556 1.50 +6CO C3B CAB CBB 127.109 3.00 +6CO C3B CAB H4 116.019 1.61 +6CO CBB CAB H4 116.872 2.59 +6CO C3C CAC CBC 127.109 3.00 +6CO C3C CAC H5 116.019 1.61 +6CO CBC CAC H5 116.872 2.59 +6CO C3 C2 C1 120.284 1.50 +6CO C3 C2 H6 119.160 1.50 +6CO C1 C2 H6 120.556 1.50 +6CO C2A CAA CBA 113.932 3.00 +6CO C2A CAA H7 109.001 1.50 +6CO C2A CAA H8 109.001 1.50 +6CO CBA CAA H7 108.631 1.50 +6CO CBA CAA H8 108.631 1.50 +6CO H7 CAA H8 107.419 2.31 +6CO O1D CGD O2D 124.063 1.82 +6CO O1D CGD CBD 117.968 3.00 +6CO O2D CGD CBD 117.968 3.00 +6CO CGD CBD CAD 114.716 3.00 +6CO CGD CBD H10 108.586 1.50 +6CO CGD CBD H11 108.586 1.50 +6CO CAD CBD H10 108.790 1.50 +6CO CAD CBD H11 108.790 1.50 +6CO H10 CBD H11 107.505 1.50 +6CO CBD CAD C3D 113.932 3.00 +6CO CBD CAD H12 108.631 1.50 +6CO CBD CAD H13 108.631 1.50 +6CO C3D CAD H12 109.001 1.50 +6CO C3D CAD H13 109.001 1.50 +6CO H12 CAD H13 107.419 2.31 +6CO CAD C3D C2D 125.990 1.50 +6CO CAD C3D C4D 125.377 3.00 +6CO C2D C3D C4D 108.632 3.00 +6CO C3D C2D CMD 124.744 3.00 +6CO C3D C2D C1D 108.632 3.00 +6CO CMD C2D C1D 126.624 1.50 +6CO C2D CMD H14 109.572 1.50 +6CO C2D CMD H15 109.572 1.50 +6CO C2D CMD H16 109.572 1.50 +6CO H14 CMD H15 109.322 1.87 +6CO H14 CMD H16 109.322 1.87 +6CO H15 CMD H16 109.322 1.87 +6CO C3D C4D CHA 128.506 3.00 +6CO C3D C4D ND 108.743 1.50 +6CO CHA C4D ND 122.751 3.00 +6CO C4D CHA C1A 124.237 3.00 +6CO C4D CHA H17 117.882 3.00 +6CO C1A CHA H17 117.882 3.00 +6CO C4D ND C1D 105.249 3.00 +6CO C2D C1D ND 108.743 1.50 +6CO C2D C1D CHD 128.506 3.00 +6CO ND C1D CHD 122.751 3.00 +6CO C1D CHD C4C 124.237 3.00 +6CO C1D CHD H18 117.882 3.00 +6CO C4C CHD H18 117.882 3.00 +6CO C1B NB C4B 105.796 3.00 +6CO NB C4B CHC 121.757 3.00 +6CO NB C4B C3B 109.294 2.29 +6CO CHC C4B C3B 128.949 3.00 +6CO C2B C3B C4B 107.432 3.00 +6CO C2B C3B CAB 125.770 3.00 +6CO C4B C3B CAB 126.798 3.00 +6CO CAB CBB H19 119.970 1.50 +6CO CAB CBB H20 119.970 1.50 +6CO H19 CBB H20 120.061 1.50 +6CO C1B C2B CMB 126.778 1.50 +6CO C1B C2B C3B 108.186 3.00 +6CO CMB C2B C3B 125.036 3.00 +6CO C2B CMB H21 109.572 1.50 +6CO C2B CMB H22 109.572 1.50 +6CO C2B CMB H23 109.572 1.50 +6CO H21 CMB H22 109.322 1.87 +6CO H21 CMB H23 109.322 1.87 +6CO H22 CMB H23 109.322 1.87 +6CO CHB C1B NB 122.477 3.00 +6CO CHB C1B C2B 128.232 3.00 +6CO NB C1B C2B 109.291 1.50 +6CO C4A CHB C1B 124.237 3.00 +6CO C4A CHB H24 117.882 3.00 +6CO C1B CHB H24 117.882 3.00 +6CO C4C NC C1C 105.796 3.00 +6CO CHD C4C NC 121.757 3.00 +6CO CHD C4C C3C 128.949 3.00 +6CO NC C4C C3C 109.294 2.29 +6CO C4C C3C CAC 126.798 3.00 +6CO C4C C3C C2C 107.432 3.00 +6CO CAC C3C C2C 125.770 3.00 +6CO CAC CBC H25 119.970 1.50 +6CO CAC CBC H26 119.970 1.50 +6CO H25 CBC H26 120.061 1.50 +6CO C3C C2C C1C 108.186 3.00 +6CO C3C C2C CMC 125.036 3.00 +6CO C1C C2C CMC 126.778 1.50 +6CO C2C CMC H27 109.572 1.50 +6CO C2C CMC H28 109.572 1.50 +6CO C2C CMC H29 109.572 1.50 +6CO H27 CMC H28 109.322 1.87 +6CO H27 CMC H29 109.322 1.87 +6CO H28 CMC H29 109.322 1.87 +6CO NC C1C C2C 109.291 1.50 +6CO NC C1C CHC 122.477 3.00 +6CO C2C C1C CHC 128.232 3.00 +6CO C1C CHC C4B 124.237 3.00 +6CO C1C CHC H30 117.882 3.00 +6CO C4B CHC H30 117.882 3.00 +6CO C1A NA C4A 105.249 3.00 +6CO C2A C1A CHA 128.506 3.00 +6CO C2A C1A NA 108.743 1.50 +6CO CHA C1A NA 122.751 3.00 +6CO C3A C4A NA 108.743 1.50 +6CO C3A C4A CHB 128.506 3.00 +6CO NA C4A CHB 122.751 3.00 +6CO C2A C3A CMA 124.744 3.00 +6CO C2A C3A C4A 108.632 3.00 +6CO CMA C3A C4A 126.624 1.50 +6CO C3A CMA H31 109.572 1.50 +6CO C3A CMA H32 109.572 1.50 +6CO C3A CMA H33 109.572 1.50 +6CO H31 CMA H32 109.322 1.87 +6CO H31 CMA H33 109.322 1.87 +6CO H32 CMA H33 109.322 1.87 +6CO CAA C2A C3A 125.990 1.50 +6CO CAA C2A C1A 125.377 3.00 +6CO C3A C2A C1A 108.632 3.00 +6CO CAA CBA CGA 114.716 3.00 +6CO CAA CBA H34 108.790 1.50 +6CO CAA CBA H35 108.790 1.50 +6CO CGA CBA H34 108.586 1.50 +6CO CGA CBA H35 108.586 1.50 +6CO H34 CBA H35 107.505 1.50 +6CO CBA CGA O2A 117.968 3.00 +6CO CBA CGA O1A 117.968 3.00 +6CO O2A CGA O1A 124.063 1.82 +6CO C2 C1 C6 120.284 3.00 +6CO C4 C3 C2 119.509 1.50 +6CO C4 C3 H37 119.978 1.50 +6CO C2 C3 H37 120.512 1.50 +6CO NA FE ND 89.93 5.67 +6CO NA FE C1 90.52 3.75 +6CO NA FE NB 89.93 5.67 +6CO NA FE NC 175.1 7.51 +6CO ND FE C1 90.52 3.75 +6CO ND FE NB 175.1 7.51 +6CO ND FE NC 89.93 5.67 +6CO C1 FE NB 90.52 3.75 +6CO C1 FE NC 90.52 3.75 +6CO NB FE NC 89.93 5.67 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +6CO const_0 C3 C4 C5 C6 0.000 0.0 1 +6CO const_1 C2 C3 C4 C5 0.000 0.0 1 +6CO sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 +6CO sp2_sp3_1 C2D C3D CAD CBD -90.000 20.0 6 +6CO const_2 CMD C2D C3D CAD 0.000 0.0 1 +6CO const_3 CAD C3D C4D CHA 0.000 0.0 1 +6CO sp2_sp3_2 C3D C2D CMD H14 150.000 20.0 6 +6CO const_4 CHD C1D C2D CMD 0.000 0.0 1 +6CO sp2_sp2_1 C3D C4D CHA C1A 180.000 5.0 2 +6CO const_5 CHA C4D ND C1D 180.000 0.0 1 +6CO sp2_sp2_2 C2A C1A CHA C4D 180.000 5.0 2 +6CO const_6 CHD C1D ND C4D 180.000 0.0 1 +6CO sp2_sp2_3 C2D C1D CHD C4C 180.000 5.0 2 +6CO sp2_sp2_4 NC C4C CHD C1D 0.000 5.0 2 +6CO const_7 C4 C5 C6 C1 0.000 0.0 1 +6CO const_8 CHC C4B NB C1B 180.000 0.0 1 +6CO const_9 CHB C1B NB C4B 180.000 0.0 1 +6CO const_10 CAB C3B C4B CHC 0.000 0.0 1 +6CO sp2_sp2_5 NB C4B CHC C1C 0.000 5.0 2 +6CO const_11 CMB C2B C3B CAB 0.000 0.0 1 +6CO sp2_sp3_3 C1B C2B CMB H21 150.000 20.0 6 +6CO const_12 CHB C1B C2B CMB 0.000 0.0 1 +6CO sp2_sp2_6 NB C1B CHB C4A 0.000 5.0 2 +6CO sp2_sp2_7 C3A C4A CHB C1B 180.000 5.0 2 +6CO const_13 CHD C4C NC C1C 180.000 0.0 1 +6CO const_14 CHC C1C NC C4C 180.000 0.0 1 +6CO const_15 CAC C3C C4C CHD 0.000 0.0 1 +6CO const_16 C2 C1 C6 C5 0.000 0.0 1 +6CO const_17 CMC C2C C3C CAC 0.000 0.0 1 +6CO sp2_sp3_4 C3C C2C CMC H27 150.000 20.0 6 +6CO const_18 CHC C1C C2C CMC 0.000 0.0 1 +6CO sp2_sp2_8 NC C1C CHC C4B 0.000 5.0 2 +6CO const_19 CHA C1A NA C4A 180.000 0.0 1 +6CO const_20 CHB C4A NA C1A 180.000 0.0 1 +6CO const_21 CHA C1A C2A CAA 0.000 0.0 1 +6CO const_22 CMA C3A C4A CHB 0.000 0.0 1 +6CO sp2_sp3_5 C2A C3A CMA H31 150.000 20.0 6 +6CO const_23 CAA C2A C3A CMA 0.000 0.0 1 +6CO sp2_sp2_9 C2B C3B CAB CBB 180.000 5.0 2 +6CO sp2_sp2_10 C3B CAB CBB H19 180.000 5.0 2 +6CO sp2_sp3_6 O2A CGA CBA CAA 120.000 20.0 6 +6CO sp2_sp2_11 C4C C3C CAC CBC 180.000 5.0 2 +6CO sp2_sp2_12 C3C CAC CBC H25 180.000 5.0 2 +6CO const_24 C6 C1 C2 C3 0.000 0.0 1 +6CO const_25 C1 C2 C3 C4 0.000 0.0 1 +6CO sp2_sp3_7 C3A C2A CAA CBA -90.000 20.0 6 +6CO sp3_sp3_2 C2A CAA CBA CGA 180.000 10.0 3 +6CO sp2_sp3_8 O1D CGD CBD CAD 120.000 20.0 6 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +6CO plan-16 FE 0.060 +6CO plan-16 C1 0.060 +6CO plan-16 C2 0.060 +6CO plan-16 C6 0.060 +6CO plan-17 FE 0.060 +6CO plan-17 ND 0.060 +6CO plan-17 C4D 0.060 +6CO plan-17 C1D 0.060 +6CO plan-18 FE 0.060 +6CO plan-18 NA 0.060 +6CO plan-18 C1A 0.060 +6CO plan-18 C4A 0.060 +6CO plan-19 FE 0.060 +6CO plan-19 NC 0.060 +6CO plan-19 C4C 0.060 +6CO plan-19 C1C 0.060 +6CO plan-20 FE 0.060 +6CO plan-20 NB 0.060 +6CO plan-20 C1B 0.060 +6CO plan-20 C4B 0.060 +6CO plan-1 C1 0.020 +6CO plan-1 C2 0.020 +6CO plan-1 C3 0.020 +6CO plan-1 C4 0.020 +6CO plan-1 C5 0.020 +6CO plan-1 C6 0.020 +6CO plan-1 H1 0.020 +6CO plan-1 H2 0.020 +6CO plan-1 H3 0.020 +6CO plan-1 H37 0.020 +6CO plan-1 H6 0.020 +6CO plan-2 C1D 0.020 +6CO plan-2 C2D 0.020 +6CO plan-2 C3D 0.020 +6CO plan-2 C4D 0.020 +6CO plan-2 CAD 0.020 +6CO plan-2 CHA 0.020 +6CO plan-2 CHD 0.020 +6CO plan-2 CMD 0.020 +6CO plan-2 ND 0.020 +6CO plan-3 C1B 0.020 +6CO plan-3 C2B 0.020 +6CO plan-3 C3B 0.020 +6CO plan-3 C4B 0.020 +6CO plan-3 CAB 0.020 +6CO plan-3 CHB 0.020 +6CO plan-3 CHC 0.020 +6CO plan-3 CMB 0.020 +6CO plan-3 NB 0.020 +6CO plan-4 C1C 0.020 +6CO plan-4 C2C 0.020 +6CO plan-4 C3C 0.020 +6CO plan-4 C4C 0.020 +6CO plan-4 CAC 0.020 +6CO plan-4 CHC 0.020 +6CO plan-4 CHD 0.020 +6CO plan-4 CMC 0.020 +6CO plan-4 NC 0.020 +6CO plan-5 C1A 0.020 +6CO plan-5 C2A 0.020 +6CO plan-5 C3A 0.020 +6CO plan-5 C4A 0.020 +6CO plan-5 CAA 0.020 +6CO plan-5 CHA 0.020 +6CO plan-5 CHB 0.020 +6CO plan-5 CMA 0.020 +6CO plan-5 NA 0.020 +6CO plan-6 C3B 0.020 +6CO plan-6 CAB 0.020 +6CO plan-6 CBB 0.020 +6CO plan-6 H4 0.020 +6CO plan-7 C3C 0.020 +6CO plan-7 CAC 0.020 +6CO plan-7 CBC 0.020 +6CO plan-7 H5 0.020 +6CO plan-8 CBD 0.020 +6CO plan-8 CGD 0.020 +6CO plan-8 O1D 0.020 +6CO plan-8 O2D 0.020 +6CO plan-9 C1A 0.020 +6CO plan-9 C4D 0.020 +6CO plan-9 CHA 0.020 +6CO plan-9 H17 0.020 +6CO plan-10 C1D 0.020 +6CO plan-10 C4C 0.020 +6CO plan-10 CHD 0.020 +6CO plan-10 H18 0.020 +6CO plan-11 CAB 0.020 +6CO plan-11 CBB 0.020 +6CO plan-11 H19 0.020 +6CO plan-11 H20 0.020 +6CO plan-12 C1B 0.020 +6CO plan-12 C4A 0.020 +6CO plan-12 CHB 0.020 +6CO plan-12 H24 0.020 +6CO plan-13 CAC 0.020 +6CO plan-13 CBC 0.020 +6CO plan-13 H25 0.020 +6CO plan-13 H26 0.020 +6CO plan-14 C1C 0.020 +6CO plan-14 C4B 0.020 +6CO plan-14 CHC 0.020 +6CO plan-14 H30 0.020 +6CO plan-15 CBA 0.020 +6CO plan-15 CGA 0.020 +6CO plan-15 O1A 0.020 +6CO plan-15 O2A 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6CO ring-1 C4 YES +6CO ring-1 C5 YES +6CO ring-1 C6 YES +6CO ring-1 C2 YES +6CO ring-1 C1 YES +6CO ring-1 C3 YES +6CO ring-2 C3D YES +6CO ring-2 C2D YES +6CO ring-2 C4D YES +6CO ring-2 ND YES +6CO ring-2 C1D YES +6CO ring-3 NB YES +6CO ring-3 C4B YES +6CO ring-3 C3B YES +6CO ring-3 C2B YES +6CO ring-3 C1B YES +6CO ring-4 NC YES +6CO ring-4 C4C YES +6CO ring-4 C3C YES +6CO ring-4 C2C YES +6CO ring-4 C1C YES +6CO ring-5 NA YES +6CO ring-5 C1A YES +6CO ring-5 C4A YES +6CO ring-5 C3A YES +6CO ring-5 C2A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6CO acedrg 311 'dictionary generator' +6CO 'acedrg_database' 12 'data source' +6CO rdkit 2019.09.1 'Chemoinformatics tool' +6CO servalcat 0.4.93 'optimization tool' +6CO metalCoord 0.1.63 'metal coordination analysis' diff --git a/6/6CQ.cif b/6/6CQ.cif new file mode 100644 index 000000000..4950a2e59 --- /dev/null +++ b/6/6CQ.cif @@ -0,0 +1,702 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +6CQ 6CQ . NON-POLYMER 86 49 . + +data_comp_6CQ +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +6CQ FE FE FE FE 3.00 -0.937 -1.879 -15.650 +6CQ C1 C1 C CR6 -1 -0.957 -1.135 -17.366 +6CQ C2 C2 C CR16 0 -1.021 0.253 -17.543 +6CQ C3 C3 C CR6 0 -1.039 0.810 -18.815 +6CQ C4 C4 C CR16 0 -0.985 -0.030 -19.912 +6CQ C5 C5 C CR16 0 -0.921 -1.400 -19.762 +6CQ C6 C6 C CR16 0 -0.907 -1.948 -18.505 +6CQ C7 C7 C CH3 0 -1.106 2.312 -18.994 +6CQ O2D O2D O O 0 3.745 -7.859 -19.644 +6CQ CGD CGD C C 0 2.574 -7.895 -19.210 +6CQ O1D O1D O OC -1 1.873 -8.928 -19.176 +6CQ CBD CBD C CH2 0 1.961 -6.598 -18.690 +6CQ CAD CAD C CH2 0 1.995 -6.443 -17.172 +6CQ C3D C3D C CR5 0 1.699 -5.041 -16.700 +6CQ C2D C2D C CR5 0 2.609 -4.050 -16.478 +6CQ CMD CMD C CH3 0 4.106 -4.183 -16.606 +6CQ C4D C4D C CR5 0 0.449 -4.503 -16.460 +6CQ CHA CHA C C1 0 -0.782 -5.152 -16.578 +6CQ ND ND N NRD5 1 0.575 -3.203 -16.067 +6CQ C1D C1D C CR5 0 1.913 -2.941 -16.062 +6CQ CHD CHD C C1 0 2.443 -1.697 -15.720 +6CQ NB NB N NRD5 1 -2.452 -0.687 -14.943 +6CQ C4B C4B C CR5 0 -2.340 0.509 -14.238 +6CQ C3B C3B C CR5 0 -3.592 1.073 -13.987 +6CQ CAB CAB C C1 0 -3.817 2.372 -13.280 +6CQ CBB CBB C C2 0 -4.848 3.176 -13.120 +6CQ C2B C2B C CR5 0 -4.513 0.172 -14.574 +6CQ CMB CMB C CH3 0 -6.011 0.309 -14.567 +6CQ C1B C1B C CR5 0 -3.783 -0.869 -15.145 +6CQ CHB CHB C C1 0 -4.305 -1.994 -15.783 +6CQ NC NC N NRD5 -1 0.444 -0.551 -14.908 +6CQ C4C C4C C CR5 0 1.823 -0.595 -15.097 +6CQ C3C C3C C CR5 0 2.455 0.507 -14.523 +6CQ CAC CAC C C1 0 3.931 0.756 -14.558 +6CQ CBC CBC C C2 0 4.745 1.599 -13.957 +6CQ C2C C2C C CR5 0 1.398 1.294 -14.005 +6CQ CMC CMC C CH3 0 1.545 2.619 -13.306 +6CQ C1C C1C C CR5 0 0.205 0.607 -14.233 +6CQ CHC CHC C C1 0 -1.080 1.036 -13.885 +6CQ NA NA N NRD5 -1 -2.315 -3.336 -16.096 +6CQ C1A C1A C CR5 0 -2.069 -4.620 -16.484 +6CQ C4A C4A C CR5 0 -3.669 -3.191 -16.111 +6CQ C3A C3A C CR5 0 -4.260 -4.359 -16.528 +6CQ CMA CMA C CH3 0 -5.737 -4.620 -16.680 +6CQ C2A C2A C CR5 0 -3.264 -5.265 -16.746 +6CQ CAA CAA C CH2 0 -3.435 -6.689 -17.214 +6CQ CBA CBA C CH2 0 -3.642 -7.718 -16.105 +6CQ CGA CGA C C 0 -2.419 -7.980 -15.229 +6CQ O1A O1A O OC -1 -2.377 -7.440 -14.103 +6CQ O2A O2A O O 0 -1.522 -8.721 -15.683 +6CQ H1 H1 H H 0 -1.057 0.829 -16.806 +6CQ H2 H2 H H 0 -0.995 0.344 -20.779 +6CQ H3 H3 H H 0 -0.887 -1.954 -20.526 +6CQ H4 H4 H H 0 -0.863 -2.880 -18.424 +6CQ H5 H5 H H 0 -1.595 2.711 -18.253 +6CQ H6 H6 H H 0 -1.561 2.525 -19.827 +6CQ H7 H7 H H 0 -0.206 2.677 -19.018 +6CQ H9 H9 H H 0 1.025 -6.551 -18.992 +6CQ H10 H10 H H 0 2.442 -5.840 -19.096 +6CQ H11 H11 H H 0 2.877 -6.725 -16.846 +6CQ H12 H12 H H 0 1.346 -7.066 -16.778 +6CQ H13 H13 H H 0 4.495 -3.333 -16.866 +6CQ H14 H14 H H 0 4.328 -4.841 -17.283 +6CQ H15 H15 H H 0 4.481 -4.459 -15.754 +6CQ H16 H16 H H 0 -0.741 -6.088 -16.711 +6CQ H17 H17 H H 0 3.338 -1.551 -15.989 +6CQ H18 H18 H H 0 -3.068 2.708 -12.816 +6CQ H19 H19 H H 0 -4.759 3.948 -12.586 +6CQ H20 H20 H H 0 -5.664 3.002 -13.557 +6CQ H21 H21 H H 0 -6.296 0.741 -13.746 +6CQ H22 H22 H H 0 -6.428 -0.566 -14.616 +6CQ H23 H23 H H 0 -6.294 0.843 -15.326 +6CQ H24 H24 H H 0 -5.196 -1.912 -16.091 +6CQ H25 H25 H H 0 4.415 0.205 -15.151 +6CQ H26 H26 H H 0 5.664 1.592 -14.170 +6CQ H27 H27 H H 0 4.422 2.190 -13.298 +6CQ H28 H28 H H 0 0.742 3.151 -13.424 +6CQ H29 H29 H H 0 2.294 3.106 -13.682 +6CQ H30 H30 H H 0 1.698 2.473 -12.359 +6CQ H31 H31 H H 0 -1.109 1.768 -13.288 +6CQ H32 H32 H H 0 -6.244 -4.013 -16.118 +6CQ H33 H33 H H 0 -5.944 -5.530 -16.414 +6CQ H34 H34 H H 0 -5.997 -4.490 -17.607 +6CQ H35 H35 H H 0 -2.649 -6.955 -17.740 +6CQ H36 H36 H H 0 -4.197 -6.741 -17.832 +6CQ H37 H37 H H 0 -3.919 -8.570 -16.514 +6CQ H38 H38 H H 0 -4.380 -7.415 -15.528 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6CQ C1 C[6a](C[6a]C[6a]H)2{1|C<3>,1|C<4>,1|H<1>} +6CQ C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a])(H){1|C<3>,2|H<1>} +6CQ C3 C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,1|H<1>} +6CQ C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,2|H<1>} +6CQ C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>} +6CQ C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|C<3>,2|H<1>} +6CQ C7 C(C[6a]C[6a]2)(H)3 +6CQ O2D O(CCO) +6CQ CGD C(CCHH)(O)2 +6CQ O1D O(CCO) +6CQ CBD C(CC[5a]HH)(COO)(H)2 +6CQ CAD C(C[5a]C[5a]2)(CCHH)(H)2 +6CQ C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +6CQ C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +6CQ CMD C(C[5a]C[5a]2)(H)3 +6CQ C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6CQ CHA C(C[5a]C[5a]N[5a])2(H) +6CQ ND N[5a](C[5a]C[5a]C)2{2|C<4>} +6CQ C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6CQ CHD C(C[5a]C[5a]N[5a])2(H) +6CQ NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +6CQ C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6CQ C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +6CQ CAB C(C[5a]C[5a]2)(CHH)(H) +6CQ CBB C(CC[5a]H)(H)2 +6CQ C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +6CQ CMB C(C[5a]C[5a]2)(H)3 +6CQ C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +6CQ CHB C(C[5a]C[5a]N[5a])2(H) +6CQ NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +6CQ C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6CQ C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +6CQ CAC C(C[5a]C[5a]2)(CHH)(H) +6CQ CBC C(CC[5a]H)(H)2 +6CQ C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +6CQ CMC C(C[5a]C[5a]2)(H)3 +6CQ C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +6CQ CHC C(C[5a]C[5a]N[5a])2(H) +6CQ NA N[5a](C[5a]C[5a]C)2{2|C<4>} +6CQ C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6CQ C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6CQ C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +6CQ CMA C(C[5a]C[5a]2)(H)3 +6CQ C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +6CQ CAA C(C[5a]C[5a]2)(CCHH)(H)2 +6CQ CBA C(CC[5a]HH)(COO)(H)2 +6CQ CGA C(CCHH)(O)2 +6CQ O1A O(CCO) +6CQ O2A O(CCO) +6CQ H1 H(C[6a]C[6a]2) +6CQ H2 H(C[6a]C[6a]2) +6CQ H3 H(C[6a]C[6a]2) +6CQ H4 H(C[6a]C[6a]2) +6CQ H5 H(CC[6a]HH) +6CQ H6 H(CC[6a]HH) +6CQ H7 H(CC[6a]HH) +6CQ H9 H(CCCH) +6CQ H10 H(CCCH) +6CQ H11 H(CC[5a]CH) +6CQ H12 H(CC[5a]CH) +6CQ H13 H(CC[5a]HH) +6CQ H14 H(CC[5a]HH) +6CQ H15 H(CC[5a]HH) +6CQ H16 H(CC[5a]2) +6CQ H17 H(CC[5a]2) +6CQ H18 H(CC[5a]C) +6CQ H19 H(CCH) +6CQ H20 H(CCH) +6CQ H21 H(CC[5a]HH) +6CQ H22 H(CC[5a]HH) +6CQ H23 H(CC[5a]HH) +6CQ H24 H(CC[5a]2) +6CQ H25 H(CC[5a]C) +6CQ H26 H(CCH) +6CQ H27 H(CCH) +6CQ H28 H(CC[5a]HH) +6CQ H29 H(CC[5a]HH) +6CQ H30 H(CC[5a]HH) +6CQ H31 H(CC[5a]2) +6CQ H32 H(CC[5a]HH) +6CQ H33 H(CC[5a]HH) +6CQ H34 H(CC[5a]HH) +6CQ H35 H(CC[5a]CH) +6CQ H36 H(CC[5a]CH) +6CQ H37 H(CCCH) +6CQ H38 H(CCCH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +6CQ C1 FE SINGLE n 1.76 0.04 1.76 0.04 +6CQ NA FE SINGLE n 1.99 0.03 1.99 0.03 +6CQ ND FE SINGLE n 1.99 0.03 1.99 0.03 +6CQ FE NB SINGLE n 1.99 0.03 1.99 0.03 +6CQ FE NC SINGLE n 1.99 0.03 1.99 0.03 +6CQ O2D CGD DOUBLE n 1.249 0.0161 1.249 0.0161 +6CQ C4 C5 DOUBLE y 1.383 0.0130 1.383 0.0130 +6CQ C3 C4 SINGLE y 1.384 0.0143 1.384 0.0143 +6CQ CGD O1D SINGLE n 1.249 0.0161 1.249 0.0161 +6CQ CGD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +6CQ C5 C6 SINGLE y 1.372 0.0133 1.372 0.0133 +6CQ CBD CAD SINGLE n 1.526 0.0100 1.526 0.0100 +6CQ C3 C7 SINGLE n 1.508 0.0181 1.508 0.0181 +6CQ C2 C3 DOUBLE y 1.387 0.0100 1.387 0.0100 +6CQ C1 C6 DOUBLE y 1.391 0.0200 1.391 0.0200 +6CQ CAD C3D SINGLE n 1.502 0.0100 1.502 0.0100 +6CQ C1 C2 SINGLE y 1.391 0.0200 1.391 0.0200 +6CQ C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +6CQ CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +6CQ C1A C2A DOUBLE y 1.374 0.0147 1.374 0.0147 +6CQ C3A C2A SINGLE y 1.361 0.0149 1.361 0.0149 +6CQ C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +6CQ C3D C2D DOUBLE y 1.361 0.0149 1.361 0.0149 +6CQ CHA C1A SINGLE n 1.393 0.0200 1.393 0.0200 +6CQ C4D CHA DOUBLE n 1.393 0.0200 1.393 0.0200 +6CQ C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +6CQ C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +6CQ NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +6CQ C4A C3A DOUBLE y 1.361 0.0165 1.361 0.0165 +6CQ C4D ND SINGLE y 1.350 0.0200 1.350 0.0200 +6CQ C2D C1D SINGLE y 1.361 0.0165 1.361 0.0165 +6CQ CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +6CQ NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +6CQ CHB C4A SINGLE n 1.393 0.0200 1.393 0.0200 +6CQ ND C1D DOUBLE y 1.350 0.0200 1.350 0.0200 +6CQ C1D CHD SINGLE n 1.393 0.0200 1.393 0.0200 +6CQ C1B CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +6CQ CHD C4C DOUBLE n 1.407 0.0200 1.407 0.0200 +6CQ CGA O2A DOUBLE n 1.249 0.0161 1.249 0.0161 +6CQ NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +6CQ C2B C1B SINGLE y 1.379 0.0175 1.379 0.0175 +6CQ NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +6CQ C4C C3C SINGLE y 1.388 0.0111 1.388 0.0111 +6CQ CGA O1A SINGLE n 1.249 0.0161 1.249 0.0161 +6CQ NB C4B DOUBLE y 1.388 0.0142 1.388 0.0142 +6CQ NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +6CQ CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +6CQ C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +6CQ C3C C2C DOUBLE y 1.401 0.0200 1.401 0.0200 +6CQ C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +6CQ C3B C2B DOUBLE y 1.401 0.0200 1.401 0.0200 +6CQ C2C C1C SINGLE y 1.379 0.0175 1.379 0.0175 +6CQ C1C CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +6CQ C4B C3B SINGLE y 1.388 0.0111 1.388 0.0111 +6CQ C4B CHC SINGLE n 1.407 0.0200 1.407 0.0200 +6CQ C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +6CQ C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +6CQ CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +6CQ C2 H1 SINGLE n 1.085 0.0150 0.943 0.0200 +6CQ C4 H2 SINGLE n 1.085 0.0150 0.944 0.0143 +6CQ C5 H3 SINGLE n 1.085 0.0150 0.944 0.0172 +6CQ C6 H4 SINGLE n 1.085 0.0150 0.943 0.0200 +6CQ C7 H5 SINGLE n 1.092 0.0100 0.972 0.0144 +6CQ C7 H6 SINGLE n 1.092 0.0100 0.972 0.0144 +6CQ C7 H7 SINGLE n 1.092 0.0100 0.972 0.0144 +6CQ CBD H9 SINGLE n 1.092 0.0100 0.985 0.0125 +6CQ CBD H10 SINGLE n 1.092 0.0100 0.985 0.0125 +6CQ CAD H11 SINGLE n 1.092 0.0100 0.983 0.0149 +6CQ CAD H12 SINGLE n 1.092 0.0100 0.983 0.0149 +6CQ CMD H13 SINGLE n 1.092 0.0100 0.971 0.0135 +6CQ CMD H14 SINGLE n 1.092 0.0100 0.971 0.0135 +6CQ CMD H15 SINGLE n 1.092 0.0100 0.971 0.0135 +6CQ CHA H16 SINGLE n 1.085 0.0150 0.948 0.0107 +6CQ CHD H17 SINGLE n 1.085 0.0150 0.948 0.0107 +6CQ CAB H18 SINGLE n 1.085 0.0150 0.945 0.0100 +6CQ CBB H19 SINGLE n 1.085 0.0150 0.943 0.0100 +6CQ CBB H20 SINGLE n 1.085 0.0150 0.943 0.0100 +6CQ CMB H21 SINGLE n 1.092 0.0100 0.971 0.0135 +6CQ CMB H22 SINGLE n 1.092 0.0100 0.971 0.0135 +6CQ CMB H23 SINGLE n 1.092 0.0100 0.971 0.0135 +6CQ CHB H24 SINGLE n 1.085 0.0150 0.948 0.0107 +6CQ CAC H25 SINGLE n 1.085 0.0150 0.945 0.0100 +6CQ CBC H26 SINGLE n 1.085 0.0150 0.943 0.0100 +6CQ CBC H27 SINGLE n 1.085 0.0150 0.943 0.0100 +6CQ CMC H28 SINGLE n 1.092 0.0100 0.971 0.0135 +6CQ CMC H29 SINGLE n 1.092 0.0100 0.971 0.0135 +6CQ CMC H30 SINGLE n 1.092 0.0100 0.971 0.0135 +6CQ CHC H31 SINGLE n 1.085 0.0150 0.948 0.0107 +6CQ CMA H32 SINGLE n 1.092 0.0100 0.971 0.0135 +6CQ CMA H33 SINGLE n 1.092 0.0100 0.971 0.0135 +6CQ CMA H34 SINGLE n 1.092 0.0100 0.971 0.0135 +6CQ CAA H35 SINGLE n 1.092 0.0100 0.983 0.0149 +6CQ CAA H36 SINGLE n 1.092 0.0100 0.983 0.0149 +6CQ CBA H37 SINGLE n 1.092 0.0100 0.985 0.0125 +6CQ CBA H38 SINGLE n 1.092 0.0100 0.985 0.0125 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +6CQ FE C1 C6 119.9165 5.0 +6CQ FE C1 C2 119.9165 5.0 +6CQ FE NA C1A 127.3755 5.0 +6CQ FE NA C4A 127.3755 5.0 +6CQ FE ND C4D 127.3755 5.0 +6CQ FE ND C1D 127.3755 5.0 +6CQ FE NB C1B 127.1020 5.0 +6CQ FE NB C4B 127.1020 5.0 +6CQ FE NC C4C 127.1020 5.0 +6CQ FE NC C1C 127.1020 5.0 +6CQ C6 C1 C2 120.167 3.00 +6CQ C3 C2 C1 120.167 1.50 +6CQ C3 C2 H1 119.020 1.50 +6CQ C1 C2 H1 120.813 1.50 +6CQ C4 C3 C7 120.775 1.75 +6CQ C4 C3 C2 118.725 1.50 +6CQ C7 C3 C2 120.500 2.92 +6CQ C5 C4 C3 121.267 1.55 +6CQ C5 C4 H2 119.516 1.50 +6CQ C3 C4 H2 119.217 1.50 +6CQ C4 C5 C6 119.508 1.50 +6CQ C4 C5 H3 119.924 1.50 +6CQ C6 C5 H3 120.568 1.50 +6CQ C5 C6 C1 120.167 1.50 +6CQ C5 C6 H4 119.219 1.50 +6CQ C1 C6 H4 120.615 1.50 +6CQ C3 C7 H5 109.565 1.50 +6CQ C3 C7 H6 109.565 1.50 +6CQ C3 C7 H7 109.565 1.50 +6CQ H5 C7 H6 109.334 1.91 +6CQ H5 C7 H7 109.334 1.91 +6CQ H6 C7 H7 109.334 1.91 +6CQ O2D CGD O1D 124.063 1.82 +6CQ O2D CGD CBD 117.968 3.00 +6CQ O1D CGD CBD 117.968 3.00 +6CQ CGD CBD CAD 114.716 3.00 +6CQ CGD CBD H9 108.586 1.50 +6CQ CGD CBD H10 108.586 1.50 +6CQ CAD CBD H9 108.790 1.50 +6CQ CAD CBD H10 108.790 1.50 +6CQ H9 CBD H10 107.505 1.50 +6CQ CBD CAD C3D 113.932 3.00 +6CQ CBD CAD H11 108.631 1.50 +6CQ CBD CAD H12 108.631 1.50 +6CQ C3D CAD H11 109.001 1.50 +6CQ C3D CAD H12 109.001 1.50 +6CQ H11 CAD H12 107.419 2.31 +6CQ CAD C3D C4D 125.377 3.00 +6CQ CAD C3D C2D 125.990 1.50 +6CQ C4D C3D C2D 108.632 3.00 +6CQ C3D C2D CMD 124.744 3.00 +6CQ C3D C2D C1D 108.632 3.00 +6CQ CMD C2D C1D 126.624 1.50 +6CQ C2D CMD H13 109.572 1.50 +6CQ C2D CMD H14 109.572 1.50 +6CQ C2D CMD H15 109.572 1.50 +6CQ H13 CMD H14 109.322 1.87 +6CQ H13 CMD H15 109.322 1.87 +6CQ H14 CMD H15 109.322 1.87 +6CQ C3D C4D CHA 128.506 3.00 +6CQ C3D C4D ND 108.743 1.50 +6CQ CHA C4D ND 122.751 3.00 +6CQ C1A CHA C4D 124.237 3.00 +6CQ C1A CHA H16 117.882 3.00 +6CQ C4D CHA H16 117.882 3.00 +6CQ C4D ND C1D 105.249 3.00 +6CQ C2D C1D ND 108.743 1.50 +6CQ C2D C1D CHD 128.506 3.00 +6CQ ND C1D CHD 122.751 3.00 +6CQ C1D CHD C4C 124.237 3.00 +6CQ C1D CHD H17 117.882 3.00 +6CQ C4C CHD H17 117.882 3.00 +6CQ C1B NB C4B 105.796 3.00 +6CQ NB C4B C3B 109.294 2.29 +6CQ NB C4B CHC 121.757 3.00 +6CQ C3B C4B CHC 128.949 3.00 +6CQ C2B C3B C4B 107.432 3.00 +6CQ C2B C3B CAB 125.770 3.00 +6CQ C4B C3B CAB 126.798 3.00 +6CQ C3B CAB CBB 127.109 3.00 +6CQ C3B CAB H18 116.019 1.61 +6CQ CBB CAB H18 116.872 2.59 +6CQ CAB CBB H19 119.970 1.50 +6CQ CAB CBB H20 119.970 1.50 +6CQ H19 CBB H20 120.061 1.50 +6CQ C1B C2B CMB 126.778 1.50 +6CQ C1B C2B C3B 108.186 3.00 +6CQ CMB C2B C3B 125.036 3.00 +6CQ C2B CMB H21 109.572 1.50 +6CQ C2B CMB H22 109.572 1.50 +6CQ C2B CMB H23 109.572 1.50 +6CQ H21 CMB H22 109.322 1.87 +6CQ H21 CMB H23 109.322 1.87 +6CQ H22 CMB H23 109.322 1.87 +6CQ CHB C1B NB 122.477 3.00 +6CQ CHB C1B C2B 128.232 3.00 +6CQ NB C1B C2B 109.291 1.50 +6CQ C4A CHB C1B 124.237 3.00 +6CQ C4A CHB H24 117.882 3.00 +6CQ C1B CHB H24 117.882 3.00 +6CQ C4C NC C1C 105.796 3.00 +6CQ CHD C4C NC 121.757 3.00 +6CQ CHD C4C C3C 128.949 3.00 +6CQ NC C4C C3C 109.294 2.29 +6CQ C4C C3C CAC 126.798 3.00 +6CQ C4C C3C C2C 107.432 3.00 +6CQ CAC C3C C2C 125.770 3.00 +6CQ CBC CAC C3C 127.109 3.00 +6CQ CBC CAC H25 116.872 2.59 +6CQ C3C CAC H25 116.019 1.61 +6CQ CAC CBC H26 119.970 1.50 +6CQ CAC CBC H27 119.970 1.50 +6CQ H26 CBC H27 120.061 1.50 +6CQ C3C C2C C1C 108.186 3.00 +6CQ C3C C2C CMC 125.036 3.00 +6CQ C1C C2C CMC 126.778 1.50 +6CQ C2C CMC H28 109.572 1.50 +6CQ C2C CMC H29 109.572 1.50 +6CQ C2C CMC H30 109.572 1.50 +6CQ H28 CMC H29 109.322 1.87 +6CQ H28 CMC H30 109.322 1.87 +6CQ H29 CMC H30 109.322 1.87 +6CQ NC C1C C2C 109.291 1.50 +6CQ NC C1C CHC 122.477 3.00 +6CQ C2C C1C CHC 128.232 3.00 +6CQ C1C CHC C4B 124.237 3.00 +6CQ C1C CHC H31 117.882 3.00 +6CQ C4B CHC H31 117.882 3.00 +6CQ C1A NA C4A 105.249 3.00 +6CQ C2A C1A CHA 128.506 3.00 +6CQ C2A C1A NA 108.743 1.50 +6CQ CHA C1A NA 122.751 3.00 +6CQ C3A C4A NA 108.743 1.50 +6CQ C3A C4A CHB 128.506 3.00 +6CQ NA C4A CHB 122.751 3.00 +6CQ C2A C3A CMA 124.744 3.00 +6CQ C2A C3A C4A 108.632 3.00 +6CQ CMA C3A C4A 126.624 1.50 +6CQ C3A CMA H32 109.572 1.50 +6CQ C3A CMA H33 109.572 1.50 +6CQ C3A CMA H34 109.572 1.50 +6CQ H32 CMA H33 109.322 1.87 +6CQ H32 CMA H34 109.322 1.87 +6CQ H33 CMA H34 109.322 1.87 +6CQ CAA C2A C1A 125.377 3.00 +6CQ CAA C2A C3A 125.990 1.50 +6CQ C1A C2A C3A 108.632 3.00 +6CQ C2A CAA CBA 113.932 3.00 +6CQ C2A CAA H35 109.001 1.50 +6CQ C2A CAA H36 109.001 1.50 +6CQ CBA CAA H35 108.631 1.50 +6CQ CBA CAA H36 108.631 1.50 +6CQ H35 CAA H36 107.419 2.31 +6CQ CAA CBA CGA 114.716 3.00 +6CQ CAA CBA H37 108.790 1.50 +6CQ CAA CBA H38 108.790 1.50 +6CQ CGA CBA H37 108.586 1.50 +6CQ CGA CBA H38 108.586 1.50 +6CQ H37 CBA H38 107.505 1.50 +6CQ CBA CGA O2A 117.968 3.00 +6CQ CBA CGA O1A 117.968 3.00 +6CQ O2A CGA O1A 124.063 1.82 +6CQ ND FE NC 89.93 5.67 +6CQ ND FE NA 89.93 5.67 +6CQ ND FE C1 90.52 3.75 +6CQ ND FE NB 175.1 7.51 +6CQ NC FE NA 175.1 7.51 +6CQ NC FE C1 90.52 3.75 +6CQ NC FE NB 89.93 5.67 +6CQ NA FE C1 90.52 3.75 +6CQ NA FE NB 89.93 5.67 +6CQ C1 FE NB 90.52 3.75 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +6CQ const_0 C6 C1 C2 C3 0.000 0.0 1 +6CQ const_1 C2 C1 C6 C5 0.000 0.0 1 +6CQ sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 +6CQ sp2_sp3_1 C4D C3D CAD CBD -90.000 20.0 6 +6CQ const_2 CMD C2D C3D CAD 0.000 0.0 1 +6CQ const_3 CAD C3D C4D CHA 0.000 0.0 1 +6CQ sp2_sp3_2 C3D C2D CMD H13 150.000 20.0 6 +6CQ const_4 CHD C1D C2D CMD 0.000 0.0 1 +6CQ sp2_sp2_1 C3D C4D CHA C1A 180.000 5.0 2 +6CQ const_5 CHA C4D ND C1D 180.000 0.0 1 +6CQ sp2_sp2_2 C2A C1A CHA C4D 180.000 5.0 2 +6CQ const_6 CHD C1D ND C4D 180.000 0.0 1 +6CQ sp2_sp2_3 C2D C1D CHD C4C 180.000 5.0 2 +6CQ sp2_sp2_4 NC C4C CHD C1D 0.000 5.0 2 +6CQ const_7 C1 C2 C3 C7 180.000 0.0 1 +6CQ const_8 CHC C4B NB C1B 180.000 0.0 1 +6CQ const_9 CHB C1B NB C4B 180.000 0.0 1 +6CQ const_10 CAB C3B C4B CHC 0.000 0.0 1 +6CQ sp2_sp2_5 NB C4B CHC C1C 0.000 5.0 2 +6CQ sp2_sp2_6 C2B C3B CAB CBB 180.000 5.0 2 +6CQ const_11 CMB C2B C3B CAB 0.000 0.0 1 +6CQ sp2_sp2_7 C3B CAB CBB H19 180.000 5.0 2 +6CQ sp2_sp3_3 C1B C2B CMB H21 150.000 20.0 6 +6CQ const_12 CHB C1B C2B CMB 0.000 0.0 1 +6CQ sp2_sp2_8 NB C1B CHB C4A 0.000 5.0 2 +6CQ sp2_sp2_9 C3A C4A CHB C1B 180.000 5.0 2 +6CQ const_13 CHD C4C NC C1C 180.000 0.0 1 +6CQ const_14 CHC C1C NC C4C 180.000 0.0 1 +6CQ const_15 C7 C3 C4 C5 180.000 0.0 1 +6CQ sp2_sp3_4 C4 C3 C7 H5 150.000 20.0 6 +6CQ const_16 CAC C3C C4C CHD 0.000 0.0 1 +6CQ sp2_sp2_10 C4C C3C CAC CBC 180.000 5.0 2 +6CQ const_17 CMC C2C C3C CAC 0.000 0.0 1 +6CQ sp2_sp2_11 C3C CAC CBC H26 180.000 5.0 2 +6CQ sp2_sp3_5 C3C C2C CMC H28 150.000 20.0 6 +6CQ const_18 CHC C1C C2C CMC 0.000 0.0 1 +6CQ sp2_sp2_12 NC C1C CHC C4B 0.000 5.0 2 +6CQ const_19 CHA C1A NA C4A 180.000 0.0 1 +6CQ const_20 CHB C4A NA C1A 180.000 0.0 1 +6CQ const_21 CHA C1A C2A CAA 0.000 0.0 1 +6CQ const_22 C3 C4 C5 C6 0.000 0.0 1 +6CQ const_23 CMA C3A C4A CHB 0.000 0.0 1 +6CQ sp2_sp3_6 C2A C3A CMA H32 150.000 20.0 6 +6CQ const_24 CAA C2A C3A CMA 0.000 0.0 1 +6CQ sp2_sp3_7 C1A C2A CAA CBA -90.000 20.0 6 +6CQ sp3_sp3_2 C2A CAA CBA CGA 180.000 10.0 3 +6CQ sp2_sp3_8 O2A CGA CBA CAA 120.000 20.0 6 +6CQ const_25 C4 C5 C6 C1 0.000 0.0 1 +6CQ sp2_sp3_9 O2D CGD CBD CAD 120.000 20.0 6 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +6CQ plan-16 FE 0.060 +6CQ plan-16 C1 0.060 +6CQ plan-16 C6 0.060 +6CQ plan-16 C2 0.060 +6CQ plan-17 FE 0.060 +6CQ plan-17 NA 0.060 +6CQ plan-17 C1A 0.060 +6CQ plan-17 C4A 0.060 +6CQ plan-18 FE 0.060 +6CQ plan-18 ND 0.060 +6CQ plan-18 C4D 0.060 +6CQ plan-18 C1D 0.060 +6CQ plan-19 FE 0.060 +6CQ plan-19 NB 0.060 +6CQ plan-19 C1B 0.060 +6CQ plan-19 C4B 0.060 +6CQ plan-20 FE 0.060 +6CQ plan-20 NC 0.060 +6CQ plan-20 C4C 0.060 +6CQ plan-20 C1C 0.060 +6CQ plan-1 C1 0.020 +6CQ plan-1 C2 0.020 +6CQ plan-1 C3 0.020 +6CQ plan-1 C4 0.020 +6CQ plan-1 C5 0.020 +6CQ plan-1 C6 0.020 +6CQ plan-1 C7 0.020 +6CQ plan-1 H1 0.020 +6CQ plan-1 H2 0.020 +6CQ plan-1 H3 0.020 +6CQ plan-1 H4 0.020 +6CQ plan-2 C1D 0.020 +6CQ plan-2 C2D 0.020 +6CQ plan-2 C3D 0.020 +6CQ plan-2 C4D 0.020 +6CQ plan-2 CAD 0.020 +6CQ plan-2 CHA 0.020 +6CQ plan-2 CHD 0.020 +6CQ plan-2 CMD 0.020 +6CQ plan-2 ND 0.020 +6CQ plan-3 C1B 0.020 +6CQ plan-3 C2B 0.020 +6CQ plan-3 C3B 0.020 +6CQ plan-3 C4B 0.020 +6CQ plan-3 CAB 0.020 +6CQ plan-3 CHB 0.020 +6CQ plan-3 CHC 0.020 +6CQ plan-3 CMB 0.020 +6CQ plan-3 NB 0.020 +6CQ plan-4 C1C 0.020 +6CQ plan-4 C2C 0.020 +6CQ plan-4 C3C 0.020 +6CQ plan-4 C4C 0.020 +6CQ plan-4 CAC 0.020 +6CQ plan-4 CHC 0.020 +6CQ plan-4 CHD 0.020 +6CQ plan-4 CMC 0.020 +6CQ plan-4 NC 0.020 +6CQ plan-5 C1A 0.020 +6CQ plan-5 C2A 0.020 +6CQ plan-5 C3A 0.020 +6CQ plan-5 C4A 0.020 +6CQ plan-5 CAA 0.020 +6CQ plan-5 CHA 0.020 +6CQ plan-5 CHB 0.020 +6CQ plan-5 CMA 0.020 +6CQ plan-5 NA 0.020 +6CQ plan-6 CBD 0.020 +6CQ plan-6 CGD 0.020 +6CQ plan-6 O1D 0.020 +6CQ plan-6 O2D 0.020 +6CQ plan-7 C1A 0.020 +6CQ plan-7 C4D 0.020 +6CQ plan-7 CHA 0.020 +6CQ plan-7 H16 0.020 +6CQ plan-8 C1D 0.020 +6CQ plan-8 C4C 0.020 +6CQ plan-8 CHD 0.020 +6CQ plan-8 H17 0.020 +6CQ plan-9 C3B 0.020 +6CQ plan-9 CAB 0.020 +6CQ plan-9 CBB 0.020 +6CQ plan-9 H18 0.020 +6CQ plan-10 CAB 0.020 +6CQ plan-10 CBB 0.020 +6CQ plan-10 H19 0.020 +6CQ plan-10 H20 0.020 +6CQ plan-11 C1B 0.020 +6CQ plan-11 C4A 0.020 +6CQ plan-11 CHB 0.020 +6CQ plan-11 H24 0.020 +6CQ plan-12 C3C 0.020 +6CQ plan-12 CAC 0.020 +6CQ plan-12 CBC 0.020 +6CQ plan-12 H25 0.020 +6CQ plan-13 CAC 0.020 +6CQ plan-13 CBC 0.020 +6CQ plan-13 H26 0.020 +6CQ plan-13 H27 0.020 +6CQ plan-14 C1C 0.020 +6CQ plan-14 C4B 0.020 +6CQ plan-14 CHC 0.020 +6CQ plan-14 H31 0.020 +6CQ plan-15 CBA 0.020 +6CQ plan-15 CGA 0.020 +6CQ plan-15 O1A 0.020 +6CQ plan-15 O2A 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6CQ ring-1 C1 YES +6CQ ring-1 C2 YES +6CQ ring-1 C3 YES +6CQ ring-1 C4 YES +6CQ ring-1 C5 YES +6CQ ring-1 C6 YES +6CQ ring-2 C3D YES +6CQ ring-2 C2D YES +6CQ ring-2 C4D YES +6CQ ring-2 ND YES +6CQ ring-2 C1D YES +6CQ ring-3 NB YES +6CQ ring-3 C4B YES +6CQ ring-3 C3B YES +6CQ ring-3 C2B YES +6CQ ring-3 C1B YES +6CQ ring-4 NC YES +6CQ ring-4 C4C YES +6CQ ring-4 C3C YES +6CQ ring-4 C2C YES +6CQ ring-4 C1C YES +6CQ ring-5 NA YES +6CQ ring-5 C1A YES +6CQ ring-5 C4A YES +6CQ ring-5 C3A YES +6CQ ring-5 C2A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6CQ acedrg 311 'dictionary generator' +6CQ 'acedrg_database' 12 'data source' +6CQ rdkit 2019.09.1 'Chemoinformatics tool' +6CQ servalcat 0.4.93 'optimization tool' +6CQ metalCoord 0.1.63 'metal coordination analysis' diff --git a/6/6HE.cif b/6/6HE.cif index e62e28abb..c6d0cedcc 100644 --- a/6/6HE.cif +++ b/6/6HE.cif @@ -7,86 +7,87 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -6HE 6HE '6-METHY-6-DEPROPIONATEHEMIN ' NON-POLYMER 68 39 . +6HE 6HE 6-METHY-6-DEPROPIONATEHEMIN NON-POLYMER 67 38 . data_comp_6HE loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6HE O2A O OC -0.500 -6.844 -0.308 -2.003 -6HE CGA C C 0.000 -6.782 0.342 -0.936 -6HE O1A O OC -0.500 -7.829 0.612 -0.307 -6HE CBA C CH2 0.000 -5.446 0.800 -0.409 -6HE HBA1 H H 0.000 -5.279 0.370 0.581 -6HE HBA2 H H 0.000 -5.438 1.890 -0.337 -6HE CAA C CH2 0.000 -4.339 0.342 -1.360 -6HE HAA1 H H 0.000 -4.508 0.773 -2.349 -6HE HAA2 H H 0.000 -4.350 -0.748 -1.432 -6HE C2A C CR5 0.000 -3.003 0.799 -0.833 -6HE C1A C CR5 0.000 -2.187 0.099 0.020 -6HE C3A C CR5 0.000 -2.366 2.029 -1.129 -6HE CMA C CH3 0.000 -2.901 3.113 -2.028 -6HE HMA3 H H 0.000 -2.093 3.630 -2.477 -6HE HMA2 H H 0.000 -3.506 2.680 -2.782 -6HE HMA1 H H 0.000 -3.480 3.791 -1.457 -6HE C4A C CR5 0.000 -1.172 2.055 -0.450 -6HE NA N NT 0.000 -0.969 0.706 -0.222 -6HE FE FE FE 0.000 0.659 -0.006 0.328 -6HE ND N NT 0.000 0.029 -1.409 1.325 -6HE C4D C CR5 0.000 -1.315 -1.604 1.644 -6HE C3D C CR5 0.000 -1.263 -2.646 2.587 -6HE CAD C CH3 0.000 -2.315 -2.972 3.616 -6HE HAD3 H H 0.000 -2.453 -2.140 4.256 -6HE HAD2 H H 0.000 -3.228 -3.197 3.129 -6HE HAD1 H H 0.000 -2.004 -3.808 4.187 -6HE C2D C CR5 0.000 -0.072 -3.316 2.396 -6HE CMD C CH3 0.000 0.416 -4.508 3.178 -6HE HMD3 H H 0.000 -0.414 -5.074 3.514 -6HE HMD2 H H 0.000 1.026 -5.112 2.558 -6HE HMD1 H H 0.000 0.979 -4.177 4.012 -6HE C1D C CR5 0.000 0.601 -2.681 1.337 -6HE CHD C C1 0.000 1.503 -3.083 0.369 -6HE HHD H H 0.000 1.807 -4.116 0.400 -6HE CHA C C1 0.000 -2.327 -0.933 0.983 -6HE HHA H H 0.000 -3.334 -1.227 1.226 -6HE NC N NT 0.000 1.927 -0.920 -0.681 -6HE C4C C CR5 0.000 2.072 -2.294 -0.656 -6HE C3C C CR5 0.000 2.865 -2.488 -1.775 -6HE CAC C C1 0.000 3.016 -3.740 -2.533 -6HE HAC H H 0.000 3.237 -4.659 -2.016 -6HE CBC C C2 0.000 2.880 -3.738 -3.857 -6HE HBC2 H H 0.000 2.990 -4.655 -4.416 -6HE HBC1 H H 0.000 2.659 -2.819 -4.379 -6HE C2C C CR5 0.000 3.511 -1.237 -2.057 -6HE CMC C CH3 0.000 4.473 -0.970 -3.186 -6HE HMC3 H H 0.000 4.238 -1.597 -4.006 -6HE HMC2 H H 0.000 4.396 0.044 -3.483 -6HE HMC1 H H 0.000 5.462 -1.169 -2.862 -6HE C1C C CR5 0.000 3.102 -0.342 -1.128 -6HE CHC C C1 0.000 3.595 0.919 -0.559 -6HE HHC H H 0.000 4.594 1.215 -0.831 -6HE NB N NT 0.000 1.574 1.556 0.610 -6HE C4B C CR5 0.000 2.916 1.753 0.278 -6HE C3B C CR5 0.000 3.209 3.034 0.923 -6HE CAB C C1 0.000 4.535 3.549 1.303 -6HE HAB H H 0.000 4.623 4.514 1.774 -6HE CBB C C2 0.000 5.625 2.823 1.065 -6HE HBB2 H H 0.000 5.541 1.856 0.593 -6HE HBB1 H H 0.000 6.598 3.198 1.343 -6HE C2B C CR5 0.000 1.974 3.671 1.104 -6HE CMB C CH3 0.000 1.752 5.021 1.737 -6HE HMB3 H H 0.000 2.598 5.635 1.567 -6HE HMB2 H H 0.000 0.895 5.475 1.310 -6HE HMB1 H H 0.000 1.606 4.903 2.779 -6HE C1B C CR5 0.000 0.983 2.825 0.587 -6HE CHB C C1 0.000 -0.268 3.034 0.031 -6HE HHB H H 0.000 -0.591 4.059 -0.044 +6HE FE FE FE FE 4.00 20.049 53.538 -2.919 +6HE CHA CHA C C1 0 20.090 50.256 -3.870 +6HE CHB CHB C C1 0 18.048 52.728 -0.271 +6HE CHC CHC C C1 0 20.122 56.798 -1.882 +6HE CHD CHD C C1 0 22.165 54.304 -5.505 +6HE NA NA N NRD5 -1 19.200 51.755 -2.177 +6HE C1A C1A C CR5 0 19.329 50.518 -2.719 +6HE C2A C2A C CR5 0 18.608 49.616 -1.957 +6HE C3A C3A C CR5 0 18.036 50.321 -0.933 +6HE C4A C4A C CR5 0 18.401 51.638 -1.085 +6HE CMA CMA C CH3 0 17.156 49.746 0.148 +6HE CAA CAA C CH2 0 18.482 48.132 -2.200 +6HE CBA CBA C CH2 0 19.533 47.280 -1.493 +6HE CGA CGA C C 0 20.901 47.255 -2.170 +6HE O1A O1A O OC -1 21.799 47.989 -1.707 +6HE O2A O2A O O 0 21.052 46.500 -3.154 +6HE NB NB N NRD5 -1 19.201 54.599 -1.300 +6HE C1B C1B C CR5 0 18.416 54.086 -0.324 +6HE C2B C2B C CR5 0 18.067 55.093 0.576 +6HE C3B C3B C CR5 0 18.677 56.300 0.134 +6HE C4B C4B C CR5 0 19.351 55.955 -1.038 +6HE CMB CMB C CH3 0 17.221 54.932 1.810 +6HE CAB CAB C C1 0 18.625 57.682 0.703 +6HE CBB CBB C C2 0 17.921 58.278 1.642 +6HE NC NC N NRD5 -1 21.001 55.302 -3.585 +6HE C1C C1C C CR5 0 20.905 56.529 -3.021 +6HE C2C C2C C CR5 0 21.696 57.435 -3.730 +6HE C3C C3C C CR5 0 22.324 56.725 -4.790 +6HE C4C C4C C CR5 0 21.852 55.416 -4.678 +6HE CMC CMC C CH3 0 21.881 58.895 -3.414 +6HE CAC CAC C C1 0 23.250 57.198 -5.865 +6HE CBC CBC C C2 0 23.631 58.377 -6.310 +6HE ND ND N NRD5 -1 20.999 52.438 -4.457 +6HE C1D C1D C CR5 0 21.805 52.946 -5.429 +6HE C2D C2D C CR5 0 22.184 51.925 -6.269 +6HE C3D C3D C CR5 0 21.588 50.766 -5.802 +6HE C4D C4D C CR5 0 20.862 51.103 -4.685 +6HE CMD CMD C CH3 0 23.064 52.007 -7.490 +6HE CAD CAD C CH3 0 21.730 49.406 -6.438 +6HE HHA HHA H H 0 20.079 49.351 -4.144 +6HE HHB HHB H H 0 17.434 52.517 0.416 +6HE HHC HHC H H 0 20.071 57.714 -1.655 +6HE HHD HHD H H 0 22.695 54.524 -6.256 +6HE HMA1 HMA1 H H 0 17.226 50.280 0.954 +6HE HMA2 HMA2 H H 0 17.432 48.839 0.356 +6HE HMA3 HMA3 H H 0 16.233 49.739 -0.154 +6HE HAA1 HAA1 H H 0 18.535 47.954 -3.165 +6HE HAA2 HAA2 H H 0 17.592 47.827 -1.920 +6HE HBA1 HBA1 H H 0 19.199 46.356 -1.429 +6HE HBA2 HBA2 H H 0 19.646 47.617 -0.574 +6HE HMB1 HMB1 H H 0 17.532 55.536 2.501 +6HE HMB2 HMB2 H H 0 17.283 54.023 2.144 +6HE HMB3 HMB3 H H 0 16.295 55.134 1.599 +6HE HAB HAB H H 0 19.249 58.287 0.334 +6HE HBB1 HBB1 H H 0 18.094 59.181 1.853 +6HE HBB2 HBB2 H H 0 17.229 57.819 2.086 +6HE HMC1 HMC1 H H 0 22.774 59.174 -3.667 +6HE HMC2 HMC2 H H 0 21.768 59.048 -2.463 +6HE HMC3 HMC3 H H 0 21.228 59.420 -3.905 +6HE HAC HAC H H 0 23.700 56.513 -6.333 +6HE HBC1 HBC1 H H 0 24.278 58.431 -6.994 +6HE HBC2 HBC2 H H 0 23.242 59.165 -5.972 +6HE HMD1 HMD1 H H 0 23.694 51.268 -7.495 +6HE HMD2 HMD2 H H 0 23.564 52.837 -7.491 +6HE HMD3 HMD3 H H 0 22.514 51.965 -8.290 +6HE HAD1 HAD1 H H 0 21.471 48.713 -5.812 +6HE HAD2 HAD2 H H 0 22.653 49.256 -6.698 +6HE HAD3 HAD3 H H 0 21.162 49.355 -7.224 loop_ _chem_comp_tree.comp_id @@ -94,167 +95,240 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -6HE O2A n/a CGA START -6HE CGA O2A CBA . -6HE O1A CGA . . -6HE CBA CGA CAA . -6HE HBA1 CBA . . -6HE HBA2 CBA . . -6HE CAA CBA C2A . -6HE HAA1 CAA . . -6HE HAA2 CAA . . -6HE C2A CAA C3A . -6HE C1A C2A . . -6HE C3A C2A C4A . -6HE CMA C3A HMA1 . -6HE HMA3 CMA . . -6HE HMA2 CMA . . -6HE HMA1 CMA . . -6HE C4A C3A NA . -6HE NA C4A FE . -6HE FE NA NB . -6HE ND FE C4D . -6HE C4D ND CHA . -6HE C3D C4D C2D . -6HE CAD C3D HAD1 . -6HE HAD3 CAD . . -6HE HAD2 CAD . . -6HE HAD1 CAD . . -6HE C2D C3D C1D . -6HE CMD C2D HMD1 . -6HE HMD3 CMD . . -6HE HMD2 CMD . . -6HE HMD1 CMD . . -6HE C1D C2D CHD . -6HE CHD C1D HHD . -6HE HHD CHD . . -6HE CHA C4D HHA . -6HE HHA CHA . . -6HE NC FE C4C . -6HE C4C NC C3C . -6HE C3C C4C C2C . -6HE CAC C3C CBC . -6HE HAC CAC . . -6HE CBC CAC HBC1 . -6HE HBC2 CBC . . -6HE HBC1 CBC . . -6HE C2C C3C C1C . -6HE CMC C2C HMC1 . -6HE HMC3 CMC . . -6HE HMC2 CMC . . -6HE HMC1 CMC . . -6HE C1C C2C CHC . -6HE CHC C1C HHC . -6HE HHC CHC . . -6HE NB FE C4B . -6HE C4B NB C3B . -6HE C3B C4B C2B . -6HE CAB C3B CBB . -6HE HAB CAB . . -6HE CBB CAB HBB1 . -6HE HBB2 CBB . . -6HE HBB1 CBB . . -6HE C2B C3B C1B . -6HE CMB C2B HMB1 . -6HE HMB3 CMB . . -6HE HMB2 CMB . . -6HE HMB1 CMB . . -6HE C1B C2B CHB . -6HE CHB C1B HHB . -6HE HHB CHB . END -6HE CHA C1A . ADD -6HE CHB C4A . ADD -6HE CHC C4B . ADD -6HE CHD C4C . ADD -6HE NA C1A . ADD -6HE NB C1B . ADD -6HE NC C1C . ADD -6HE ND C1D . ADD +6HE O2A n/a CGA START +6HE CGA O2A CBA . +6HE O1A CGA . . +6HE CBA CGA CAA . +6HE HBA1 CBA . . +6HE HBA2 CBA . . +6HE CAA CBA C2A . +6HE HAA1 CAA . . +6HE HAA2 CAA . . +6HE C2A CAA C3A . +6HE C1A C2A . . +6HE C3A C2A C4A . +6HE CMA C3A HMA1 . +6HE HMA3 CMA . . +6HE HMA2 CMA . . +6HE HMA1 CMA . . +6HE C4A C3A NA . +6HE NA C4A FE . +6HE FE NA NB . +6HE ND FE C4D . +6HE C4D ND CHA . +6HE C3D C4D C2D . +6HE CAD C3D HAD1 . +6HE HAD3 CAD . . +6HE HAD2 CAD . . +6HE HAD1 CAD . . +6HE C2D C3D C1D . +6HE CMD C2D HMD1 . +6HE HMD3 CMD . . +6HE HMD2 CMD . . +6HE HMD1 CMD . . +6HE C1D C2D CHD . +6HE CHD C1D HHD . +6HE HHD CHD . . +6HE CHA C4D HHA . +6HE HHA CHA . . +6HE NC FE C4C . +6HE C4C NC C3C . +6HE C3C C4C C2C . +6HE CAC C3C CBC . +6HE HAC CAC . . +6HE CBC CAC HBC1 . +6HE HBC2 CBC . . +6HE HBC1 CBC . . +6HE C2C C3C C1C . +6HE CMC C2C HMC1 . +6HE HMC3 CMC . . +6HE HMC2 CMC . . +6HE HMC1 CMC . . +6HE C1C C2C CHC . +6HE CHC C1C HHC . +6HE HHC CHC . . +6HE NB FE C4B . +6HE C4B NB C3B . +6HE C3B C4B C2B . +6HE CAB C3B CBB . +6HE HAB CAB . . +6HE CBB CAB HBB1 . +6HE HBB2 CBB . . +6HE HBB1 CBB . . +6HE C2B C3B C1B . +6HE CMB C2B HMB1 . +6HE HMB3 CMB . . +6HE HMB2 CMB . . +6HE HMB1 CMB . . +6HE C1B C2B CHB . +6HE CHB C1B HHB . +6HE HHB CHB . END +6HE CHA C1A . ADD +6HE CHB C4A . ADD +6HE CHC C4B . ADD +6HE CHD C4C . ADD +6HE NA C1A . ADD +6HE NB C1B . ADD +6HE NC C1C . ADD +6HE ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6HE CHA C(C[5a]C[5a]N[5a])2(H) +6HE CHB C(C[5a]C[5a]N[5a])2(H) +6HE CHC C(C[5a]C[5a]N[5a])2(H) +6HE CHD C(C[5a]C[5a]N[5a])2(H) +6HE NA N[5a](C[5a]C[5a]C)2{2|C<4>} +6HE C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6HE C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +6HE C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +6HE C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6HE CMA C(C[5a]C[5a]2)(H)3 +6HE CAA C(C[5a]C[5a]2)(CCHH)(H)2 +6HE CBA C(CC[5a]HH)(COO)(H)2 +6HE CGA C(CCHH)(O)2 +6HE O1A O(CCO) +6HE O2A O(CCO) +6HE NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +6HE C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +6HE C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +6HE C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +6HE C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6HE CMB C(C[5a]C[5a]2)(H)3 +6HE CAB C(C[5a]C[5a]2)(CHH)(H) +6HE CBB C(CC[5a]H)(H)2 +6HE NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +6HE C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +6HE C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +6HE C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +6HE C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6HE CMC C(C[5a]C[5a]2)(H)3 +6HE CAC C(C[5a]C[5a]2)(CHH)(H) +6HE CBC C(CC[5a]H)(H)2 +6HE ND N[5a](C[5a]C[5a]C)2{2|C<4>} +6HE C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6HE C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +6HE C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +6HE C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6HE CMD C(C[5a]C[5a]2)(H)3 +6HE CAD C(C[5a]C[5a]2)(H)3 +6HE HHA H(CC[5a]2) +6HE HHB H(CC[5a]2) +6HE HHC H(CC[5a]2) +6HE HHD H(CC[5a]2) +6HE HMA1 H(CC[5a]HH) +6HE HMA2 H(CC[5a]HH) +6HE HMA3 H(CC[5a]HH) +6HE HAA1 H(CC[5a]CH) +6HE HAA2 H(CC[5a]CH) +6HE HBA1 H(CCCH) +6HE HBA2 H(CCCH) +6HE HMB1 H(CC[5a]HH) +6HE HMB2 H(CC[5a]HH) +6HE HMB3 H(CC[5a]HH) +6HE HAB H(CC[5a]C) +6HE HBB1 H(CCH) +6HE HBB2 H(CCH) +6HE HMC1 H(CC[5a]HH) +6HE HMC2 H(CC[5a]HH) +6HE HMC3 H(CC[5a]HH) +6HE HAC H(CC[5a]C) +6HE HBC1 H(CCH) +6HE HBC2 H(CCH) +6HE HMD1 H(CC[5a]HH) +6HE HMD2 H(CC[5a]HH) +6HE HMD3 H(CC[5a]HH) +6HE HAD1 H(CC[5a]HH) +6HE HAD2 H(CC[5a]HH) +6HE HAD3 H(CC[5a]HH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6HE ND FE single 1.945 0.020 1.945 0.020 -6HE NC FE single 1.945 0.020 1.945 0.020 -6HE FE NA single 1.945 0.020 1.945 0.020 -6HE NB FE single 1.945 0.020 1.945 0.020 -6HE CHA C4D double 1.483 0.020 1.483 0.020 -6HE CHA C1A single 1.483 0.020 1.483 0.020 -6HE HHA CHA single 1.082 0.013 0.975 0.010 -6HE CHB C4A single 1.483 0.020 1.483 0.020 -6HE CHB C1B double 1.483 0.020 1.483 0.020 -6HE HHB CHB single 1.082 0.013 0.975 0.010 -6HE CHC C1C single 1.483 0.020 1.483 0.020 -6HE CHC C4B double 1.483 0.020 1.483 0.020 -6HE HHC CHC single 1.082 0.013 0.975 0.010 -6HE CHD C1D double 1.483 0.020 1.483 0.020 -6HE CHD C4C single 1.483 0.020 1.483 0.020 -6HE HHD CHD single 1.082 0.013 0.975 0.010 -6HE NA C1A single 1.455 0.020 1.455 0.020 -6HE NA C4A single 1.455 0.020 1.455 0.020 -6HE C1A C2A double 1.490 0.020 1.490 0.020 -6HE C2A CAA single 1.510 0.020 1.510 0.020 -6HE C3A C2A single 1.490 0.020 1.490 0.020 -6HE C4A C3A double 1.490 0.020 1.490 0.020 -6HE CMA C3A single 1.506 0.020 1.506 0.020 -6HE HMA1 CMA single 1.089 0.010 0.989 0.005 -6HE HMA2 CMA single 1.089 0.010 0.989 0.005 -6HE HMA3 CMA single 1.089 0.010 0.989 0.005 -6HE CAA CBA single 1.524 0.020 1.524 0.020 -6HE HAA1 CAA single 1.089 0.010 0.989 0.005 -6HE HAA2 CAA single 1.089 0.010 0.989 0.005 -6HE CBA CGA single 1.510 0.020 1.510 0.020 -6HE HBA1 CBA single 1.089 0.010 0.989 0.005 -6HE HBA2 CBA single 1.089 0.010 0.989 0.005 -6HE CGA O2A deloc 1.250 0.020 1.250 0.020 -6HE O1A CGA deloc 1.250 0.020 1.250 0.020 -6HE C4B NB single 1.455 0.020 1.455 0.020 -6HE NB C1B single 1.455 0.020 1.455 0.020 -6HE C1B C2B single 1.490 0.020 1.490 0.020 -6HE C2B C3B double 1.490 0.020 1.490 0.020 -6HE CMB C2B single 1.506 0.020 1.506 0.020 -6HE C3B C4B single 1.490 0.020 1.490 0.020 -6HE CAB C3B single 1.483 0.020 1.483 0.020 -6HE HMB1 CMB single 1.089 0.010 0.989 0.005 -6HE HMB2 CMB single 1.089 0.010 0.989 0.005 -6HE HMB3 CMB single 1.089 0.010 0.989 0.005 -6HE CBB CAB double 1.320 0.020 1.320 0.020 -6HE HAB CAB single 1.082 0.013 0.975 0.010 -6HE HBB1 CBB single 1.082 0.013 0.975 0.010 -6HE HBB2 CBB single 1.082 0.013 0.975 0.010 -6HE C4C NC single 1.455 0.020 1.455 0.020 -6HE NC C1C single 1.455 0.020 1.455 0.020 -6HE C1C C2C double 1.490 0.020 1.490 0.020 -6HE C2C C3C single 1.490 0.020 1.490 0.020 -6HE CMC C2C single 1.506 0.020 1.506 0.020 -6HE CAC C3C single 1.483 0.020 1.483 0.020 -6HE C3C C4C double 1.490 0.020 1.490 0.020 -6HE HMC1 CMC single 1.089 0.010 0.989 0.005 -6HE HMC2 CMC single 1.089 0.010 0.989 0.005 -6HE HMC3 CMC single 1.089 0.010 0.989 0.005 -6HE CBC CAC double 1.320 0.020 1.320 0.020 -6HE HAC CAC single 1.082 0.013 0.975 0.010 -6HE HBC1 CBC single 1.082 0.013 0.975 0.010 -6HE HBC2 CBC single 1.082 0.013 0.975 0.010 -6HE ND C1D single 1.455 0.020 1.455 0.020 -6HE C4D ND single 1.455 0.020 1.455 0.020 -6HE C1D C2D single 1.490 0.020 1.490 0.020 -6HE CMD C2D single 1.506 0.020 1.506 0.020 -6HE C2D C3D double 1.490 0.020 1.490 0.020 -6HE CAD C3D single 1.506 0.020 1.506 0.020 -6HE C3D C4D single 1.490 0.020 1.490 0.020 -6HE HMD1 CMD single 1.089 0.010 0.989 0.005 -6HE HMD2 CMD single 1.089 0.010 0.989 0.005 -6HE HMD3 CMD single 1.089 0.010 0.989 0.005 -6HE HAD1 CAD single 1.089 0.010 0.989 0.005 -6HE HAD2 CAD single 1.089 0.010 0.989 0.005 -6HE HAD3 CAD single 1.089 0.010 0.989 0.005 +6HE FE ND SINGLE n 2.04 0.09 2.04 0.09 +6HE FE NC SINGLE n 2.04 0.09 2.04 0.09 +6HE FE NA SINGLE n 2.04 0.09 2.04 0.09 +6HE FE NB SINGLE n 2.04 0.09 2.04 0.09 +6HE CHA C4D DOUBLE n 1.393 0.0200 1.393 0.0200 +6HE CHA C1A SINGLE n 1.393 0.0200 1.393 0.0200 +6HE CHB C4A SINGLE n 1.393 0.0200 1.393 0.0200 +6HE CHB C1B DOUBLE n 1.393 0.0200 1.393 0.0200 +6HE CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +6HE CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +6HE CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +6HE CHD C4C SINGLE n 1.407 0.0200 1.407 0.0200 +6HE NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +6HE NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +6HE C1A C2A DOUBLE y 1.374 0.0147 1.374 0.0147 +6HE C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +6HE C2A C3A SINGLE y 1.361 0.0149 1.361 0.0149 +6HE C3A C4A DOUBLE y 1.361 0.0165 1.361 0.0165 +6HE C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +6HE CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +6HE CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +6HE CGA O2A DOUBLE n 1.249 0.0161 1.249 0.0161 +6HE CGA O1A SINGLE n 1.249 0.0161 1.249 0.0161 +6HE NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +6HE NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +6HE C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +6HE C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 +6HE C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +6HE C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +6HE C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +6HE CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +6HE NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +6HE NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +6HE C1C C2C DOUBLE y 1.379 0.0175 1.379 0.0175 +6HE C2C C3C SINGLE y 1.401 0.0200 1.401 0.0200 +6HE C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +6HE C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +6HE C3C C4C DOUBLE y 1.388 0.0111 1.388 0.0111 +6HE CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +6HE ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +6HE ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +6HE C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +6HE C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +6HE C2D C3D DOUBLE y 1.380 0.0200 1.380 0.0200 +6HE C3D CAD SINGLE n 1.501 0.0106 1.501 0.0106 +6HE C3D C4D SINGLE y 1.361 0.0165 1.361 0.0165 +6HE CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +6HE CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +6HE CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +6HE CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +6HE CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +6HE CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +6HE CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +6HE CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +6HE CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +6HE CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +6HE CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +6HE CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +6HE CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +6HE CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +6HE CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +6HE CBB HBB1 SINGLE n 1.085 0.0150 0.943 0.0100 +6HE CBB HBB2 SINGLE n 1.085 0.0150 0.943 0.0100 +6HE CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +6HE CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +6HE CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +6HE CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +6HE CBC HBC1 SINGLE n 1.085 0.0150 0.943 0.0100 +6HE CBC HBC2 SINGLE n 1.085 0.0150 0.943 0.0100 +6HE CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +6HE CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +6HE CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +6HE CAD HAD1 SINGLE n 1.092 0.0100 0.971 0.0135 +6HE CAD HAD2 SINGLE n 1.092 0.0100 0.971 0.0135 +6HE CAD HAD3 SINGLE n 1.092 0.0100 0.971 0.0135 loop_ _chem_comp_angle.comp_id @@ -263,141 +337,141 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6HE O2A CGA O1A 123.000 3.000 -6HE O2A CGA CBA 118.500 3.000 -6HE O1A CGA CBA 118.500 3.000 -6HE CGA CBA HBA1 109.470 3.000 -6HE CGA CBA HBA2 109.470 3.000 -6HE CGA CBA CAA 109.470 3.000 -6HE HBA1 CBA HBA2 107.900 3.000 -6HE HBA1 CBA CAA 109.470 3.000 -6HE HBA2 CBA CAA 109.470 3.000 -6HE CBA CAA HAA1 109.470 3.000 -6HE CBA CAA HAA2 109.470 3.000 -6HE CBA CAA C2A 109.470 3.000 -6HE HAA1 CAA HAA2 107.900 3.000 -6HE HAA1 CAA C2A 109.470 3.000 -6HE HAA2 CAA C2A 109.470 3.000 -6HE CAA C2A C1A 126.000 3.000 -6HE CAA C2A C3A 126.000 3.000 -6HE C1A C2A C3A 108.000 3.000 -6HE C2A C1A CHA 117.000 3.000 -6HE C2A C1A NA 108.000 3.000 -6HE CHA C1A NA 108.000 3.000 -6HE C2A C3A CMA 126.000 3.000 -6HE C2A C3A C4A 108.000 3.000 -6HE CMA C3A C4A 126.000 3.000 -6HE C3A CMA HMA3 109.470 3.000 -6HE C3A CMA HMA2 109.470 3.000 -6HE C3A CMA HMA1 109.470 3.000 -6HE HMA3 CMA HMA2 109.470 3.000 -6HE HMA3 CMA HMA1 109.470 3.000 -6HE HMA2 CMA HMA1 109.470 3.000 -6HE C3A C4A NA 108.000 3.000 -6HE C3A C4A CHB 117.000 3.000 -6HE NA C4A CHB 108.000 3.000 -6HE C4A NA FE 109.500 3.000 -6HE C4A NA C1A 109.500 3.000 -6HE FE NA C1A 109.500 3.000 -6HE NA FE ND 90.000 3.000 -6HE NA FE NC 90.000 3.000 -6HE NA FE NB 90.000 3.000 -6HE ND FE NC 90.000 3.000 -6HE ND FE NB 90.000 3.000 -6HE NC FE NB 90.000 3.000 -6HE FE ND C4D 109.500 3.000 -6HE FE ND C1D 109.500 3.000 -6HE C4D ND C1D 109.500 3.000 -6HE ND C4D C3D 108.000 3.000 -6HE ND C4D CHA 108.000 3.000 -6HE C3D C4D CHA 117.000 3.000 -6HE C4D C3D CAD 126.000 3.000 -6HE C4D C3D C2D 108.000 3.000 -6HE CAD C3D C2D 126.000 3.000 -6HE C3D CAD HAD3 109.470 3.000 -6HE C3D CAD HAD2 109.470 3.000 -6HE C3D CAD HAD1 109.470 3.000 -6HE HAD3 CAD HAD2 109.470 3.000 -6HE HAD3 CAD HAD1 109.470 3.000 -6HE HAD2 CAD HAD1 109.470 3.000 -6HE C3D C2D CMD 126.000 3.000 -6HE C3D C2D C1D 108.000 3.000 -6HE CMD C2D C1D 126.000 3.000 -6HE C2D CMD HMD3 109.470 3.000 -6HE C2D CMD HMD2 109.470 3.000 -6HE C2D CMD HMD1 109.470 3.000 -6HE HMD3 CMD HMD2 109.470 3.000 -6HE HMD3 CMD HMD1 109.470 3.000 -6HE HMD2 CMD HMD1 109.470 3.000 -6HE C2D C1D CHD 117.000 3.000 -6HE C2D C1D ND 108.000 3.000 -6HE CHD C1D ND 108.000 3.000 -6HE C1D CHD HHD 120.000 3.000 -6HE C1D CHD C4C 120.000 3.000 -6HE HHD CHD C4C 120.000 3.000 -6HE C4D CHA HHA 120.000 3.000 -6HE C4D CHA C1A 120.000 3.000 -6HE HHA CHA C1A 120.000 3.000 -6HE FE NC C4C 109.500 3.000 -6HE FE NC C1C 109.500 3.000 -6HE C4C NC C1C 109.500 3.000 -6HE NC C4C C3C 108.000 3.000 -6HE NC C4C CHD 108.000 3.000 -6HE C3C C4C CHD 117.000 3.000 -6HE C4C C3C CAC 117.000 3.000 -6HE C4C C3C C2C 108.000 3.000 -6HE CAC C3C C2C 117.000 3.000 -6HE C3C CAC HAC 120.000 3.000 -6HE C3C CAC CBC 120.000 3.000 -6HE HAC CAC CBC 120.000 3.000 -6HE CAC CBC HBC2 120.000 3.000 -6HE CAC CBC HBC1 120.000 3.000 -6HE HBC2 CBC HBC1 120.000 3.000 -6HE C3C C2C CMC 126.000 3.000 -6HE C3C C2C C1C 108.000 3.000 -6HE CMC C2C C1C 126.000 3.000 -6HE C2C CMC HMC3 109.470 3.000 -6HE C2C CMC HMC2 109.470 3.000 -6HE C2C CMC HMC1 109.470 3.000 -6HE HMC3 CMC HMC2 109.470 3.000 -6HE HMC3 CMC HMC1 109.470 3.000 -6HE HMC2 CMC HMC1 109.470 3.000 -6HE C2C C1C CHC 117.000 3.000 -6HE C2C C1C NC 108.000 3.000 -6HE CHC C1C NC 108.000 3.000 -6HE C1C CHC HHC 120.000 3.000 -6HE C1C CHC C4B 120.000 3.000 -6HE HHC CHC C4B 120.000 3.000 -6HE FE NB C4B 109.500 3.000 -6HE FE NB C1B 109.500 3.000 -6HE C4B NB C1B 109.500 3.000 -6HE NB C4B C3B 108.000 3.000 -6HE NB C4B CHC 108.000 3.000 -6HE C3B C4B CHC 117.000 3.000 -6HE C4B C3B CAB 117.000 3.000 -6HE C4B C3B C2B 108.000 3.000 -6HE CAB C3B C2B 117.000 3.000 -6HE C3B CAB HAB 120.000 3.000 -6HE C3B CAB CBB 120.000 3.000 -6HE HAB CAB CBB 120.000 3.000 -6HE CAB CBB HBB2 120.000 3.000 -6HE CAB CBB HBB1 120.000 3.000 -6HE HBB2 CBB HBB1 120.000 3.000 -6HE C3B C2B CMB 126.000 3.000 -6HE C3B C2B C1B 108.000 3.000 -6HE CMB C2B C1B 126.000 3.000 -6HE C2B CMB HMB3 109.470 3.000 -6HE C2B CMB HMB2 109.470 3.000 -6HE C2B CMB HMB1 109.470 3.000 -6HE HMB3 CMB HMB2 109.470 3.000 -6HE HMB3 CMB HMB1 109.470 3.000 -6HE HMB2 CMB HMB1 109.470 3.000 -6HE C2B C1B CHB 117.000 3.000 -6HE C2B C1B NB 108.000 3.000 -6HE CHB C1B NB 108.000 3.000 -6HE C1B CHB HHB 120.000 3.000 -6HE C1B CHB C4A 120.000 3.000 -6HE HHB CHB C4A 120.000 3.000 +6HE FE ND C1D 127.3755 5.0 +6HE FE ND C4D 127.3755 5.0 +6HE FE NC C4C 127.1020 5.0 +6HE FE NC C1C 127.1020 5.0 +6HE FE NA C1A 127.3755 5.0 +6HE FE NA C4A 127.3755 5.0 +6HE FE NB C4B 127.1020 5.0 +6HE FE NB C1B 127.1020 5.0 +6HE C4D CHA C1A 124.237 3.00 +6HE C4D CHA HHA 117.882 3.00 +6HE C1A CHA HHA 117.882 3.00 +6HE C4A CHB C1B 124.237 3.00 +6HE C4A CHB HHB 117.882 3.00 +6HE C1B CHB HHB 117.882 3.00 +6HE C1C CHC C4B 124.237 3.00 +6HE C1C CHC HHC 117.882 3.00 +6HE C4B CHC HHC 117.882 3.00 +6HE C1D CHD C4C 124.237 3.00 +6HE C1D CHD HHD 117.882 3.00 +6HE C4C CHD HHD 117.882 3.00 +6HE C1A NA C4A 105.249 3.00 +6HE CHA C1A NA 122.751 3.00 +6HE CHA C1A C2A 128.506 3.00 +6HE NA C1A C2A 108.743 1.50 +6HE C1A C2A CAA 125.377 3.00 +6HE C1A C2A C3A 108.632 3.00 +6HE CAA C2A C3A 125.990 1.50 +6HE C2A C3A C4A 108.632 3.00 +6HE C2A C3A CMA 124.744 3.00 +6HE C4A C3A CMA 126.624 1.50 +6HE CHB C4A NA 122.751 3.00 +6HE CHB C4A C3A 128.506 3.00 +6HE NA C4A C3A 108.743 1.50 +6HE C3A CMA HMA1 109.572 1.50 +6HE C3A CMA HMA2 109.572 1.50 +6HE C3A CMA HMA3 109.572 1.50 +6HE HMA1 CMA HMA2 109.322 1.87 +6HE HMA1 CMA HMA3 109.322 1.87 +6HE HMA2 CMA HMA3 109.322 1.87 +6HE C2A CAA CBA 113.932 3.00 +6HE C2A CAA HAA1 109.001 1.50 +6HE C2A CAA HAA2 109.001 1.50 +6HE CBA CAA HAA1 108.631 1.50 +6HE CBA CAA HAA2 108.631 1.50 +6HE HAA1 CAA HAA2 107.419 2.31 +6HE CAA CBA CGA 114.716 3.00 +6HE CAA CBA HBA1 108.790 1.50 +6HE CAA CBA HBA2 108.790 1.50 +6HE CGA CBA HBA1 108.586 1.50 +6HE CGA CBA HBA2 108.586 1.50 +6HE HBA1 CBA HBA2 107.505 1.50 +6HE CBA CGA O2A 117.968 3.00 +6HE CBA CGA O1A 117.968 3.00 +6HE O2A CGA O1A 124.063 1.82 +6HE C4B NB C1B 105.796 3.00 +6HE CHB C1B NB 122.477 3.00 +6HE CHB C1B C2B 128.232 3.00 +6HE NB C1B C2B 109.291 1.50 +6HE C1B C2B C3B 108.186 3.00 +6HE C1B C2B CMB 126.778 1.50 +6HE C3B C2B CMB 125.036 3.00 +6HE C2B C3B C4B 107.432 3.00 +6HE C2B C3B CAB 125.770 3.00 +6HE C4B C3B CAB 126.798 3.00 +6HE CHC C4B NB 121.757 3.00 +6HE CHC C4B C3B 128.949 3.00 +6HE NB C4B C3B 109.294 2.29 +6HE C2B CMB HMB1 109.572 1.50 +6HE C2B CMB HMB2 109.572 1.50 +6HE C2B CMB HMB3 109.572 1.50 +6HE HMB1 CMB HMB2 109.322 1.87 +6HE HMB1 CMB HMB3 109.322 1.87 +6HE HMB2 CMB HMB3 109.322 1.87 +6HE C3B CAB CBB 127.109 3.00 +6HE C3B CAB HAB 116.019 1.61 +6HE CBB CAB HAB 116.872 2.59 +6HE CAB CBB HBB1 119.970 1.50 +6HE CAB CBB HBB2 119.970 1.50 +6HE HBB1 CBB HBB2 120.061 1.50 +6HE C4C NC C1C 105.796 3.00 +6HE CHC C1C NC 122.477 3.00 +6HE CHC C1C C2C 128.232 3.00 +6HE NC C1C C2C 109.291 1.50 +6HE C1C C2C C3C 108.186 3.00 +6HE C1C C2C CMC 126.778 1.50 +6HE C3C C2C CMC 125.036 3.00 +6HE C2C C3C CAC 125.770 3.00 +6HE C2C C3C C4C 107.432 3.00 +6HE CAC C3C C4C 126.798 3.00 +6HE CHD C4C NC 121.757 3.00 +6HE CHD C4C C3C 128.949 3.00 +6HE NC C4C C3C 109.294 2.29 +6HE C2C CMC HMC1 109.572 1.50 +6HE C2C CMC HMC2 109.572 1.50 +6HE C2C CMC HMC3 109.572 1.50 +6HE HMC1 CMC HMC2 109.322 1.87 +6HE HMC1 CMC HMC3 109.322 1.87 +6HE HMC2 CMC HMC3 109.322 1.87 +6HE C3C CAC CBC 127.109 3.00 +6HE C3C CAC HAC 116.019 1.61 +6HE CBC CAC HAC 116.872 2.59 +6HE CAC CBC HBC1 119.970 1.50 +6HE CAC CBC HBC2 119.970 1.50 +6HE HBC1 CBC HBC2 120.061 1.50 +6HE C1D ND C4D 105.249 3.00 +6HE CHD C1D ND 122.751 3.00 +6HE CHD C1D C2D 128.506 3.00 +6HE ND C1D C2D 108.743 1.50 +6HE C1D C2D CMD 126.795 1.50 +6HE C1D C2D C3D 108.632 3.00 +6HE CMD C2D C3D 124.573 2.35 +6HE C2D C3D CAD 124.573 2.35 +6HE C2D C3D C4D 108.632 3.00 +6HE CAD C3D C4D 126.795 1.50 +6HE CHA C4D ND 122.751 3.00 +6HE CHA C4D C3D 128.506 3.00 +6HE ND C4D C3D 108.743 1.50 +6HE C2D CMD HMD1 109.572 1.50 +6HE C2D CMD HMD2 109.572 1.50 +6HE C2D CMD HMD3 109.572 1.50 +6HE HMD1 CMD HMD2 109.322 1.87 +6HE HMD1 CMD HMD3 109.322 1.87 +6HE HMD2 CMD HMD3 109.322 1.87 +6HE C3D CAD HAD1 109.572 1.50 +6HE C3D CAD HAD2 109.572 1.50 +6HE C3D CAD HAD3 109.572 1.50 +6HE HAD1 CAD HAD2 109.322 1.87 +6HE HAD1 CAD HAD3 109.322 1.87 +6HE HAD2 CAD HAD3 109.322 1.87 +6HE NA FE NB 89.77 6.92 +6HE NA FE NC 172.48 12.51 +6HE NA FE ND 89.77 6.92 +6HE NB FE NC 89.77 6.92 +6HE NB FE ND 172.48 12.51 +6HE NC FE ND 89.77 6.92 loop_ _chem_comp_tor.comp_id @@ -409,144 +483,174 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -6HE var_1 O2A CGA CBA CAA -0.024 20.000 3 -6HE var_2 CGA CBA CAA C2A -179.966 20.000 3 -6HE var_3 CBA CAA C2A C3A -89.931 20.000 2 -6HE CONST_1 CAA C2A C1A CHA 0.000 0.000 0 -6HE CONST_2 CAA C2A C3A C4A 180.000 0.000 0 -6HE var_4 C2A C3A CMA HMA1 90.075 20.000 1 -6HE CONST_3 C2A C3A C4A NA 0.000 0.000 0 -6HE CONST_4 C3A C4A NA FE 0.000 0.000 0 -6HE CONST_5 C4A NA C1A C2A 36.037 0.000 0 -6HE var_5 C4A NA FE NB 6.703 20.000 1 -6HE var_6 NA FE ND C4D -8.445 20.000 1 -6HE CONST_6 FE ND C1D C2D 0.000 0.000 0 -6HE var_7 FE ND C4D CHA 15.353 20.000 1 -6HE CONST_7 ND C4D C3D C2D 0.000 0.000 0 -6HE var_8 C4D C3D CAD HAD1 179.958 20.000 1 -6HE CONST_8 C4D C3D C2D C1D 0.000 0.000 0 -6HE var_9 C3D C2D CMD HMD1 -90.039 20.000 1 -6HE CONST_9 C3D C2D C1D CHD 180.000 0.000 0 -6HE var_10 C2D C1D CHD C4C 178.782 20.000 1 -6HE var_11 C1D CHD C4C NC 10.094 20.000 1 -6HE var_12 ND C4D CHA C1A -6.316 20.000 1 -6HE var_13 C4D CHA C1A C2A 172.305 20.000 1 -6HE var_14 NA FE NC C4C -101.886 20.000 1 -6HE CONST_10 FE NC C1C C2C 0.000 0.000 0 -6HE CONST_11 FE NC C4C C3C 0.000 0.000 0 -6HE CONST_12 NC C4C C3C C2C 0.000 0.000 0 -6HE var_15 C4C C3C CAC CBC 129.986 20.000 1 -6HE CONST_13 C3C CAC CBC HBC1 0.022 0.000 0 -6HE CONST_14 C4C C3C C2C C1C 0.000 0.000 0 -6HE var_16 C3C C2C CMC HMC1 -89.992 20.000 1 -6HE CONST_15 C3C C2C C1C CHC 180.000 0.000 0 -6HE var_17 C2C C1C CHC C4B 171.271 20.000 1 -6HE var_18 C1C CHC C4B NB -6.115 20.000 1 -6HE var_19 NA FE NB C4B -140.411 20.000 1 -6HE CONST_16 FE NB C1B C2B 0.000 0.000 0 -6HE CONST_17 FE NB C4B C3B 0.000 0.000 0 -6HE CONST_18 NB C4B C3B C2B 0.000 0.000 0 -6HE var_20 C4B C3B CAB CBB -0.093 20.000 1 -6HE CONST_19 C3B CAB CBB HBB1 -179.988 0.000 0 -6HE CONST_20 C4B C3B C2B C1B 0.000 0.000 0 -6HE var_21 C3B C2B CMB HMB1 -90.041 20.000 1 -6HE CONST_21 C3B C2B C1B CHB 180.000 0.000 0 -6HE var_22 C2B C1B CHB C4A -179.709 20.000 1 -6HE var_23 C1B CHB C4A C3A -172.573 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -6HE chir_01 NA FE C1A C4A negativ -6HE chir_02 NB FE C1B C4B positiv -6HE chir_03 NC FE C1C C4C negativ -6HE chir_04 ND FE C1D C4D positiv +6HE sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +6HE sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +6HE sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +6HE sp2_sp3_1 O2A CGA CBA CAA 120.000 20.0 6 +6HE const_0 CHB C1B NB C4B 180.000 0.0 1 +6HE const_1 CHC C4B NB C1B 180.000 0.0 1 +6HE const_2 CHB C1B C2B CMB 0.000 0.0 1 +6HE const_3 CMB C2B C3B CAB 0.000 0.0 1 +6HE sp2_sp3_2 C1B C2B CMB HMB1 150.000 20.0 6 +6HE const_4 CAB C3B C4B CHC 0.000 0.0 1 +6HE sp2_sp2_3 C2B C3B CAB CBB 180.000 5.0 2 +6HE sp2_sp2_4 NB C1B CHB C4A 0.000 5.0 2 +6HE sp2_sp2_5 NA C4A CHB C1B 0.000 5.0 2 +6HE sp2_sp2_6 C3B CAB CBB HBB1 180.000 5.0 2 +6HE const_5 CHC C1C NC C4C 180.000 0.0 1 +6HE const_6 CHD C4C NC C1C 180.000 0.0 1 +6HE const_7 CHC C1C C2C CMC 0.000 0.0 1 +6HE const_8 CMC C2C C3C CAC 0.000 0.0 1 +6HE sp2_sp3_3 C1C C2C CMC HMC1 150.000 20.0 6 +6HE const_9 CAC C3C C4C CHD 0.000 0.0 1 +6HE sp2_sp2_7 C2C C3C CAC CBC 180.000 5.0 2 +6HE sp2_sp2_8 C3C CAC CBC HBC1 180.000 5.0 2 +6HE sp2_sp2_9 NB C4B CHC C1C 0.000 5.0 2 +6HE sp2_sp2_10 NC C1C CHC C4B 0.000 5.0 2 +6HE const_10 CHD C1D ND C4D 180.000 0.0 1 +6HE const_11 CHA C4D ND C1D 180.000 0.0 1 +6HE const_12 CHD C1D C2D CMD 0.000 0.0 1 +6HE const_13 CMD C2D C3D CAD 0.000 0.0 1 +6HE sp2_sp3_4 C1D C2D CMD HMD1 150.000 20.0 6 +6HE const_14 CAD C3D C4D CHA 0.000 0.0 1 +6HE sp2_sp3_5 C2D C3D CAD HAD1 150.000 20.0 6 +6HE sp2_sp2_11 NC C4C CHD C1D 0.000 5.0 2 +6HE sp2_sp2_12 ND C1D CHD C4C 0.000 5.0 2 +6HE const_15 CHA C1A NA C4A 180.000 0.0 1 +6HE const_16 CHB C4A NA C1A 180.000 0.0 1 +6HE const_17 CHA C1A C2A CAA 0.000 0.0 1 +6HE sp2_sp3_6 C1A C2A CAA CBA -90.000 20.0 6 +6HE const_18 CAA C2A C3A CMA 0.000 0.0 1 +6HE const_19 CMA C3A C4A CHB 0.000 0.0 1 +6HE sp2_sp3_7 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -6HE plan-1 CHA 0.020 -6HE plan-1 C1A 0.020 -6HE plan-1 C4D 0.020 -6HE plan-1 HHA 0.020 -6HE plan-2 CHB 0.020 -6HE plan-2 C4A 0.020 -6HE plan-2 C1B 0.020 -6HE plan-2 HHB 0.020 -6HE plan-3 CHC 0.020 -6HE plan-3 C4B 0.020 -6HE plan-3 C1C 0.020 -6HE plan-3 HHC 0.020 -6HE plan-4 CHD 0.020 -6HE plan-4 C4C 0.020 -6HE plan-4 C1D 0.020 -6HE plan-4 HHD 0.020 -6HE plan-5 C1A 0.020 -6HE plan-5 CHA 0.020 -6HE plan-5 NA 0.020 -6HE plan-5 C2A 0.020 -6HE plan-5 C3A 0.020 -6HE plan-5 C4A 0.020 -6HE plan-5 CAA 0.020 -6HE plan-5 CMA 0.020 -6HE plan-5 CHB 0.020 -6HE plan-5 HHA 0.020 -6HE plan-5 HHB 0.020 -6HE plan-6 CGA 0.020 -6HE plan-6 CBA 0.020 -6HE plan-6 O1A 0.020 -6HE plan-6 O2A 0.020 -6HE plan-7 C1B 0.020 -6HE plan-7 CHB 0.020 -6HE plan-7 NB 0.020 -6HE plan-7 C2B 0.020 -6HE plan-7 C3B 0.020 -6HE plan-7 C4B 0.020 -6HE plan-7 CMB 0.020 -6HE plan-7 CAB 0.020 -6HE plan-7 CHC 0.020 -6HE plan-7 HHB 0.020 -6HE plan-7 HAB 0.020 -6HE plan-7 HHC 0.020 -6HE plan-8 CAB 0.020 -6HE plan-8 C3B 0.020 -6HE plan-8 CBB 0.020 -6HE plan-8 HAB 0.020 -6HE plan-8 HBB1 0.020 -6HE plan-8 HBB2 0.020 -6HE plan-9 C1C 0.020 -6HE plan-9 CHC 0.020 -6HE plan-9 NC 0.020 -6HE plan-9 C2C 0.020 -6HE plan-9 C3C 0.020 -6HE plan-9 C4C 0.020 -6HE plan-9 CMC 0.020 -6HE plan-9 CAC 0.020 -6HE plan-9 CHD 0.020 -6HE plan-9 HHC 0.020 -6HE plan-9 HAC 0.020 -6HE plan-9 HHD 0.020 -6HE plan-10 CAC 0.020 -6HE plan-10 C3C 0.020 -6HE plan-10 CBC 0.020 -6HE plan-10 HAC 0.020 -6HE plan-10 HBC1 0.020 -6HE plan-10 HBC2 0.020 -6HE plan-11 C1D 0.020 -6HE plan-11 CHD 0.020 -6HE plan-11 ND 0.020 -6HE plan-11 C2D 0.020 -6HE plan-11 C3D 0.020 -6HE plan-11 C4D 0.020 -6HE plan-11 CMD 0.020 -6HE plan-11 CAD 0.020 -6HE plan-11 CHA 0.020 -6HE plan-11 HHD 0.020 -6HE plan-11 HHA 0.020 +6HE plan-14 FE 0.060 +6HE plan-14 ND 0.060 +6HE plan-14 C1D 0.060 +6HE plan-14 C4D 0.060 +6HE plan-15 FE 0.060 +6HE plan-15 NC 0.060 +6HE plan-15 C4C 0.060 +6HE plan-15 C1C 0.060 +6HE plan-16 FE 0.060 +6HE plan-16 NA 0.060 +6HE plan-16 C1A 0.060 +6HE plan-16 C4A 0.060 +6HE plan-17 FE 0.060 +6HE plan-17 NB 0.060 +6HE plan-17 C4B 0.060 +6HE plan-17 C1B 0.060 +6HE plan-1 C1B 0.020 +6HE plan-1 C2B 0.020 +6HE plan-1 C3B 0.020 +6HE plan-1 C4B 0.020 +6HE plan-1 CAB 0.020 +6HE plan-1 CHB 0.020 +6HE plan-1 CHC 0.020 +6HE plan-1 CMB 0.020 +6HE plan-1 NB 0.020 +6HE plan-2 C1C 0.020 +6HE plan-2 C2C 0.020 +6HE plan-2 C3C 0.020 +6HE plan-2 C4C 0.020 +6HE plan-2 CAC 0.020 +6HE plan-2 CHC 0.020 +6HE plan-2 CHD 0.020 +6HE plan-2 CMC 0.020 +6HE plan-2 NC 0.020 +6HE plan-3 C1D 0.020 +6HE plan-3 C2D 0.020 +6HE plan-3 C3D 0.020 +6HE plan-3 C4D 0.020 +6HE plan-3 CAD 0.020 +6HE plan-3 CHA 0.020 +6HE plan-3 CHD 0.020 +6HE plan-3 CMD 0.020 +6HE plan-3 ND 0.020 +6HE plan-4 C1A 0.020 +6HE plan-4 C2A 0.020 +6HE plan-4 C3A 0.020 +6HE plan-4 C4A 0.020 +6HE plan-4 CAA 0.020 +6HE plan-4 CHA 0.020 +6HE plan-4 CHB 0.020 +6HE plan-4 CMA 0.020 +6HE plan-4 NA 0.020 +6HE plan-5 C1A 0.020 +6HE plan-5 C4D 0.020 +6HE plan-5 CHA 0.020 +6HE plan-5 HHA 0.020 +6HE plan-6 C1B 0.020 +6HE plan-6 C4A 0.020 +6HE plan-6 CHB 0.020 +6HE plan-6 HHB 0.020 +6HE plan-7 C1C 0.020 +6HE plan-7 C4B 0.020 +6HE plan-7 CHC 0.020 +6HE plan-7 HHC 0.020 +6HE plan-8 C1D 0.020 +6HE plan-8 C4C 0.020 +6HE plan-8 CHD 0.020 +6HE plan-8 HHD 0.020 +6HE plan-9 CBA 0.020 +6HE plan-9 CGA 0.020 +6HE plan-9 O1A 0.020 +6HE plan-9 O2A 0.020 +6HE plan-10 C3B 0.020 +6HE plan-10 CAB 0.020 +6HE plan-10 CBB 0.020 +6HE plan-10 HAB 0.020 +6HE plan-11 CAB 0.020 +6HE plan-11 CBB 0.020 +6HE plan-11 HBB1 0.020 +6HE plan-11 HBB2 0.020 +6HE plan-12 C3C 0.020 +6HE plan-12 CAC 0.020 +6HE plan-12 CBC 0.020 +6HE plan-12 HAC 0.020 +6HE plan-13 CAC 0.020 +6HE plan-13 CBC 0.020 +6HE plan-13 HBC1 0.020 +6HE plan-13 HBC2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6HE ring-1 NB YES +6HE ring-1 C1B YES +6HE ring-1 C2B YES +6HE ring-1 C3B YES +6HE ring-1 C4B YES +6HE ring-2 NC YES +6HE ring-2 C1C YES +6HE ring-2 C2C YES +6HE ring-2 C3C YES +6HE ring-2 C4C YES +6HE ring-3 ND YES +6HE ring-3 C1D YES +6HE ring-3 C2D YES +6HE ring-3 C3D YES +6HE ring-3 C4D YES +6HE ring-4 NA YES +6HE ring-4 C1A YES +6HE ring-4 C2A YES +6HE ring-4 C3A YES +6HE ring-4 C4A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6HE acedrg 311 'dictionary generator' +6HE 'acedrg_database' 12 'data source' +6HE rdkit 2019.09.1 'Chemoinformatics tool' +6HE servalcat 0.4.93 'optimization tool' +6HE metalCoord 0.1.63 'metal coordination analysis' diff --git a/6/6KI.cif b/6/6KI.cif new file mode 100644 index 000000000..c7e70affa --- /dev/null +++ b/6/6KI.cif @@ -0,0 +1,647 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +6KI 6KI Co-octaethylporphyrin NON-POLYMER 84 40 . + +data_comp_6KI +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +6KI CO CO CO CO 2.00 26.450 -11.212 10.941 +6KI C10 C10 C CR5 0 28.379 -13.454 13.958 +6KI C11 C11 C CR5 0 27.091 -13.547 14.402 +6KI C13 C13 C CR5 0 28.352 -12.717 12.789 +6KI C14 C14 C C1 0 24.926 -12.674 13.571 +6KI C15 C15 C CR5 0 30.213 -10.045 9.412 +6KI C18 C18 C CR5 0 28.831 -10.036 9.441 +6KI C19 C19 C C1 0 27.986 -9.275 8.641 +6KI C1 C1 C CR5 0 24.522 -9.093 7.836 +6KI C2 C2 C CR5 0 25.813 -8.728 7.583 +6KI C3 C3 C CR5 0 26.604 -9.365 8.520 +6KI N1 N1 N NRD5 1 25.828 -10.102 9.367 +6KI C4 C4 C CR5 0 24.545 -9.925 8.940 +6KI C5 C5 C CR5 0 22.693 -12.247 12.579 +6KI C6 C6 C CR5 0 22.271 -11.642 11.430 +6KI C7 C7 C CR5 0 23.404 -11.228 10.752 +6KI N2 N2 N NRD5 -1 24.521 -11.545 11.467 +6KI C8 C8 C CR5 0 24.074 -12.162 12.598 +6KI C9 C9 C C1 0 23.452 -10.537 9.544 +6KI C12 C12 C CR5 0 26.307 -12.830 13.518 +6KI N3 N3 N NRD5 1 27.076 -12.321 12.514 +6KI C16 C16 C CR5 0 30.628 -10.924 10.370 +6KI C17 C17 C CR5 0 29.491 -11.443 10.961 +6KI N4 N4 N NRD5 -1 28.377 -10.877 10.414 +6KI C20 C20 C C1 0 29.444 -12.357 12.008 +6KI C21 C21 C CH2 0 21.833 -12.871 13.650 +6KI C22 C22 C CH3 0 21.466 -11.891 14.756 +6KI C23 C23 C CH2 0 26.615 -14.270 15.637 +6KI C24 C24 C CH3 0 26.574 -13.371 16.864 +6KI C25 C25 C CH2 0 29.599 -14.063 14.603 +6KI C26 C26 C CH3 0 29.914 -15.453 14.068 +6KI C27 C27 C CH2 0 32.054 -11.281 10.708 +6KI C28 C28 C CH3 0 32.558 -12.486 9.926 +6KI C29 C29 C CH2 0 31.093 -9.246 8.482 +6KI C30 C30 C CH3 0 31.443 -7.874 9.040 +6KI C31 C31 C CH2 0 26.293 -7.824 6.474 +6KI C32 C32 C CH3 0 26.380 -6.366 6.902 +6KI C33 C33 C CH2 0 23.297 -8.651 7.075 +6KI C34 C34 C CH3 0 22.930 -9.607 5.948 +6KI C35 C35 C CH2 0 20.843 -11.460 10.975 +6KI C36 C36 C CH3 0 20.252 -10.126 11.412 +6KI H1 H1 H H 0 24.521 -12.898 14.396 +6KI H2 H2 H H 0 28.398 -8.578 8.151 +6KI H3 H3 H H 0 22.648 -10.515 9.046 +6KI H4 H4 H H 0 30.246 -12.828 12.179 +6KI H5 H5 H H 0 22.310 -13.635 14.048 +6KI H6 H6 H H 0 21.006 -13.224 13.249 +6KI H7 H7 H H 0 20.917 -12.343 15.424 +6KI H8 H8 H H 0 20.966 -11.145 14.379 +6KI H9 H9 H H 0 22.279 -11.556 15.178 +6KI H10 H10 H H 0 27.206 -15.035 15.821 +6KI H11 H11 H H 0 25.713 -14.631 15.477 +6KI H12 H12 H H 0 26.262 -13.883 17.633 +6KI H13 H13 H H 0 25.967 -12.626 16.703 +6KI H14 H14 H H 0 27.468 -13.027 17.046 +6KI H15 H15 H H 0 29.466 -14.119 15.577 +6KI H16 H16 H H 0 30.376 -13.479 14.448 +6KI H17 H17 H H 0 30.708 -15.803 14.513 +6KI H18 H18 H H 0 30.077 -15.404 13.108 +6KI H19 H19 H H 0 29.159 -16.047 14.238 +6KI H20 H20 H H 0 32.122 -11.475 11.671 +6KI H21 H21 H H 0 32.640 -10.512 10.522 +6KI H22 H22 H H 0 33.481 -12.676 10.179 +6KI H23 H23 H H 0 32.517 -12.296 8.971 +6KI H24 H24 H H 0 32.002 -13.261 10.126 +6KI H25 H25 H H 0 31.925 -9.742 8.307 +6KI H26 H26 H H 0 30.635 -9.131 7.618 +6KI H27 H27 H H 0 32.010 -7.399 8.405 +6KI H28 H28 H H 0 31.920 -7.978 9.885 +6KI H29 H29 H H 0 30.626 -7.364 9.190 +6KI H30 H30 H H 0 27.182 -8.121 6.173 +6KI H31 H31 H H 0 25.684 -7.895 5.704 +6KI H32 H32 H H 0 26.692 -5.825 6.154 +6KI H33 H33 H H 0 27.004 -6.281 7.646 +6KI H34 H34 H H 0 25.499 -6.054 7.181 +6KI H35 H35 H H 0 22.535 -8.581 7.694 +6KI H36 H36 H H 0 23.449 -7.755 6.696 +6KI H37 H37 H H 0 22.135 -9.279 5.488 +6KI H38 H38 H H 0 22.749 -10.491 6.317 +6KI H39 H39 H H 0 23.669 -9.665 5.315 +6KI H40 H40 H H 0 20.285 -12.187 11.330 +6KI H41 H41 H H 0 20.804 -11.518 9.993 +6KI H42 H42 H H 0 19.334 -10.056 11.091 +6KI H43 H43 H H 0 20.782 -9.397 11.041 +6KI H44 H44 H H 0 20.260 -10.069 12.385 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6KI C10 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +6KI C11 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +6KI C13 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6KI C14 C(C[5a]C[5a]N[5a])2(H) +6KI C15 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +6KI C18 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6KI C19 C(C[5a]C[5a]N[5a])2(H) +6KI C1 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +6KI C2 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +6KI C3 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6KI N1 N[5a](C[5a]C[5a]C)2{2|C<4>} +6KI C4 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6KI C5 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +6KI C6 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +6KI C7 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6KI N2 N[5a](C[5a]C[5a]C)2{2|C<4>} +6KI C8 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6KI C9 C(C[5a]C[5a]N[5a])2(H) +6KI C12 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6KI N3 N[5a](C[5a]C[5a]C)2{2|C<4>} +6KI C16 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +6KI C17 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6KI N4 N[5a](C[5a]C[5a]C)2{2|C<4>} +6KI C20 C(C[5a]C[5a]N[5a])2(H) +6KI C21 C(C[5a]C[5a]2)(CH3)(H)2 +6KI C22 C(CC[5a]HH)(H)3 +6KI C23 C(C[5a]C[5a]2)(CH3)(H)2 +6KI C24 C(CC[5a]HH)(H)3 +6KI C25 C(C[5a]C[5a]2)(CH3)(H)2 +6KI C26 C(CC[5a]HH)(H)3 +6KI C27 C(C[5a]C[5a]2)(CH3)(H)2 +6KI C28 C(CC[5a]HH)(H)3 +6KI C29 C(C[5a]C[5a]2)(CH3)(H)2 +6KI C30 C(CC[5a]HH)(H)3 +6KI C31 C(C[5a]C[5a]2)(CH3)(H)2 +6KI C32 C(CC[5a]HH)(H)3 +6KI C33 C(C[5a]C[5a]2)(CH3)(H)2 +6KI C34 C(CC[5a]HH)(H)3 +6KI C35 C(C[5a]C[5a]2)(CH3)(H)2 +6KI C36 C(CC[5a]HH)(H)3 +6KI H1 H(CC[5a]2) +6KI H2 H(CC[5a]2) +6KI H3 H(CC[5a]2) +6KI H4 H(CC[5a]2) +6KI H5 H(CC[5a]CH) +6KI H6 H(CC[5a]CH) +6KI H7 H(CCHH) +6KI H8 H(CCHH) +6KI H9 H(CCHH) +6KI H10 H(CC[5a]CH) +6KI H11 H(CC[5a]CH) +6KI H12 H(CCHH) +6KI H13 H(CCHH) +6KI H14 H(CCHH) +6KI H15 H(CC[5a]CH) +6KI H16 H(CC[5a]CH) +6KI H17 H(CCHH) +6KI H18 H(CCHH) +6KI H19 H(CCHH) +6KI H20 H(CC[5a]CH) +6KI H21 H(CC[5a]CH) +6KI H22 H(CCHH) +6KI H23 H(CCHH) +6KI H24 H(CCHH) +6KI H25 H(CC[5a]CH) +6KI H26 H(CC[5a]CH) +6KI H27 H(CCHH) +6KI H28 H(CCHH) +6KI H29 H(CCHH) +6KI H30 H(CC[5a]CH) +6KI H31 H(CC[5a]CH) +6KI H32 H(CCHH) +6KI H33 H(CCHH) +6KI H34 H(CCHH) +6KI H35 H(CC[5a]CH) +6KI H36 H(CC[5a]CH) +6KI H37 H(CCHH) +6KI H38 H(CCHH) +6KI H39 H(CCHH) +6KI H40 H(CC[5a]CH) +6KI H41 H(CC[5a]CH) +6KI H42 H(CCHH) +6KI H43 H(CCHH) +6KI H44 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +6KI N1 CO SINGLE n 1.95 0.03 1.95 0.03 +6KI N4 CO SINGLE n 1.95 0.03 1.95 0.03 +6KI CO N2 SINGLE n 1.95 0.03 1.95 0.03 +6KI CO N3 SINGLE n 1.95 0.03 1.95 0.03 +6KI C33 C34 SINGLE n 1.522 0.0170 1.522 0.0170 +6KI C31 C32 SINGLE n 1.522 0.0170 1.522 0.0170 +6KI C2 C31 SINGLE n 1.502 0.0103 1.502 0.0103 +6KI C1 C2 DOUBLE y 1.364 0.0112 1.364 0.0112 +6KI C2 C3 SINGLE y 1.374 0.0147 1.374 0.0147 +6KI C1 C33 SINGLE n 1.502 0.0103 1.502 0.0103 +6KI C1 C4 SINGLE y 1.374 0.0147 1.374 0.0147 +6KI C29 C30 SINGLE n 1.522 0.0170 1.522 0.0170 +6KI C15 C29 SINGLE n 1.502 0.0103 1.502 0.0103 +6KI C19 C3 DOUBLE n 1.393 0.0200 1.393 0.0200 +6KI C18 C19 SINGLE n 1.393 0.0200 1.393 0.0200 +6KI C3 N1 SINGLE y 1.350 0.0200 1.350 0.0200 +6KI N1 C4 DOUBLE y 1.350 0.0200 1.350 0.0200 +6KI C4 C9 SINGLE n 1.393 0.0200 1.393 0.0200 +6KI C15 C18 DOUBLE y 1.374 0.0147 1.374 0.0147 +6KI C18 N4 SINGLE y 1.350 0.0200 1.350 0.0200 +6KI C15 C16 SINGLE y 1.364 0.0112 1.364 0.0112 +6KI C7 C9 DOUBLE n 1.393 0.0200 1.393 0.0200 +6KI C17 N4 SINGLE y 1.350 0.0200 1.350 0.0200 +6KI C16 C27 SINGLE n 1.502 0.0103 1.502 0.0103 +6KI C16 C17 DOUBLE y 1.374 0.0147 1.374 0.0147 +6KI C7 N2 SINGLE y 1.350 0.0200 1.350 0.0200 +6KI C6 C7 SINGLE y 1.374 0.0147 1.374 0.0147 +6KI C27 C28 SINGLE n 1.522 0.0170 1.522 0.0170 +6KI C6 C35 SINGLE n 1.502 0.0103 1.502 0.0103 +6KI C35 C36 SINGLE n 1.522 0.0170 1.522 0.0170 +6KI C17 C20 SINGLE n 1.393 0.0200 1.393 0.0200 +6KI N2 C8 SINGLE y 1.350 0.0200 1.350 0.0200 +6KI C5 C6 DOUBLE y 1.364 0.0112 1.364 0.0112 +6KI C5 C8 SINGLE y 1.374 0.0147 1.374 0.0147 +6KI C14 C8 DOUBLE n 1.393 0.0200 1.393 0.0200 +6KI C5 C21 SINGLE n 1.502 0.0103 1.502 0.0103 +6KI C13 C20 DOUBLE n 1.393 0.0200 1.393 0.0200 +6KI C13 N3 SINGLE y 1.350 0.0200 1.350 0.0200 +6KI C12 N3 DOUBLE y 1.350 0.0200 1.350 0.0200 +6KI C10 C13 SINGLE y 1.374 0.0147 1.374 0.0147 +6KI C14 C12 SINGLE n 1.393 0.0200 1.393 0.0200 +6KI C21 C22 SINGLE n 1.522 0.0170 1.522 0.0170 +6KI C11 C12 SINGLE y 1.374 0.0147 1.374 0.0147 +6KI C10 C11 DOUBLE y 1.364 0.0112 1.364 0.0112 +6KI C10 C25 SINGLE n 1.502 0.0103 1.502 0.0103 +6KI C25 C26 SINGLE n 1.522 0.0170 1.522 0.0170 +6KI C11 C23 SINGLE n 1.502 0.0103 1.502 0.0103 +6KI C23 C24 SINGLE n 1.522 0.0170 1.522 0.0170 +6KI C14 H1 SINGLE n 1.085 0.0150 0.948 0.0107 +6KI C19 H2 SINGLE n 1.085 0.0150 0.948 0.0107 +6KI C9 H3 SINGLE n 1.085 0.0150 0.948 0.0107 +6KI C20 H4 SINGLE n 1.085 0.0150 0.948 0.0107 +6KI C21 H5 SINGLE n 1.092 0.0100 0.985 0.0107 +6KI C21 H6 SINGLE n 1.092 0.0100 0.985 0.0107 +6KI C22 H7 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C22 H8 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C22 H9 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C23 H10 SINGLE n 1.092 0.0100 0.985 0.0107 +6KI C23 H11 SINGLE n 1.092 0.0100 0.985 0.0107 +6KI C24 H12 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C24 H13 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C24 H14 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C25 H15 SINGLE n 1.092 0.0100 0.985 0.0107 +6KI C25 H16 SINGLE n 1.092 0.0100 0.985 0.0107 +6KI C26 H17 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C26 H18 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C26 H19 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C27 H20 SINGLE n 1.092 0.0100 0.985 0.0107 +6KI C27 H21 SINGLE n 1.092 0.0100 0.985 0.0107 +6KI C28 H22 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C28 H23 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C28 H24 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C29 H25 SINGLE n 1.092 0.0100 0.985 0.0107 +6KI C29 H26 SINGLE n 1.092 0.0100 0.985 0.0107 +6KI C30 H27 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C30 H28 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C30 H29 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C31 H30 SINGLE n 1.092 0.0100 0.985 0.0107 +6KI C31 H31 SINGLE n 1.092 0.0100 0.985 0.0107 +6KI C32 H32 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C32 H33 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C32 H34 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C33 H35 SINGLE n 1.092 0.0100 0.985 0.0107 +6KI C33 H36 SINGLE n 1.092 0.0100 0.985 0.0107 +6KI C34 H37 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C34 H38 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C34 H39 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C35 H40 SINGLE n 1.092 0.0100 0.985 0.0107 +6KI C35 H41 SINGLE n 1.092 0.0100 0.985 0.0107 +6KI C36 H42 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C36 H43 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C36 H44 SINGLE n 1.092 0.0100 0.975 0.0134 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +6KI CO N1 C3 127.3755 5.0 +6KI CO N1 C4 127.3755 5.0 +6KI CO N4 C18 127.3755 5.0 +6KI CO N4 C17 127.3755 5.0 +6KI CO N2 C7 127.3755 5.0 +6KI CO N2 C8 127.3755 5.0 +6KI CO N3 C13 127.3755 5.0 +6KI CO N3 C12 127.3755 5.0 +6KI C13 C10 C11 108.632 3.00 +6KI C13 C10 C25 125.898 3.00 +6KI C11 C10 C25 125.469 3.00 +6KI C12 C11 C10 108.632 3.00 +6KI C12 C11 C23 125.898 3.00 +6KI C10 C11 C23 125.469 3.00 +6KI C20 C13 N3 122.751 3.00 +6KI C20 C13 C10 128.506 3.00 +6KI N3 C13 C10 108.743 1.50 +6KI C8 C14 C12 124.237 3.00 +6KI C8 C14 H1 117.882 3.00 +6KI C12 C14 H1 117.882 3.00 +6KI C29 C15 C18 125.898 3.00 +6KI C29 C15 C16 125.469 3.00 +6KI C18 C15 C16 108.632 3.00 +6KI C19 C18 C15 128.506 3.00 +6KI C19 C18 N4 122.751 3.00 +6KI C15 C18 N4 108.743 1.50 +6KI C3 C19 C18 124.237 3.00 +6KI C3 C19 H2 117.882 3.00 +6KI C18 C19 H2 117.882 3.00 +6KI C2 C1 C33 125.469 3.00 +6KI C2 C1 C4 108.632 3.00 +6KI C33 C1 C4 125.898 3.00 +6KI C31 C2 C1 125.469 3.00 +6KI C31 C2 C3 125.898 3.00 +6KI C1 C2 C3 108.632 3.00 +6KI C2 C3 C19 128.506 3.00 +6KI C2 C3 N1 108.743 1.50 +6KI C19 C3 N1 122.751 3.00 +6KI C3 N1 C4 105.249 3.00 +6KI C1 C4 N1 108.743 1.50 +6KI C1 C4 C9 128.506 3.00 +6KI N1 C4 C9 122.751 3.00 +6KI C6 C5 C8 108.632 3.00 +6KI C6 C5 C21 125.469 3.00 +6KI C8 C5 C21 125.898 3.00 +6KI C7 C6 C35 125.898 3.00 +6KI C7 C6 C5 108.632 3.00 +6KI C35 C6 C5 125.469 3.00 +6KI C9 C7 N2 122.751 3.00 +6KI C9 C7 C6 128.506 3.00 +6KI N2 C7 C6 108.743 1.50 +6KI C7 N2 C8 105.249 3.00 +6KI N2 C8 C5 108.743 1.50 +6KI N2 C8 C14 122.751 3.00 +6KI C5 C8 C14 128.506 3.00 +6KI C4 C9 C7 124.237 3.00 +6KI C4 C9 H3 117.882 3.00 +6KI C7 C9 H3 117.882 3.00 +6KI N3 C12 C14 122.751 3.00 +6KI N3 C12 C11 108.743 1.50 +6KI C14 C12 C11 128.506 3.00 +6KI C13 N3 C12 105.249 3.00 +6KI C15 C16 C27 125.469 3.00 +6KI C15 C16 C17 108.632 3.00 +6KI C27 C16 C17 125.898 3.00 +6KI N4 C17 C16 108.743 1.50 +6KI N4 C17 C20 122.751 3.00 +6KI C16 C17 C20 128.506 3.00 +6KI C18 N4 C17 105.249 3.00 +6KI C17 C20 C13 124.237 3.00 +6KI C17 C20 H4 117.882 3.00 +6KI C13 C20 H4 117.882 3.00 +6KI C5 C21 C22 112.705 1.50 +6KI C5 C21 H5 109.068 1.50 +6KI C5 C21 H6 109.068 1.50 +6KI C22 C21 H5 108.996 1.50 +6KI C22 C21 H6 108.996 1.50 +6KI H5 C21 H6 107.849 1.50 +6KI C21 C22 H7 109.532 1.50 +6KI C21 C22 H8 109.532 1.50 +6KI C21 C22 H9 109.532 1.50 +6KI H7 C22 H8 109.323 2.47 +6KI H7 C22 H9 109.323 2.47 +6KI H8 C22 H9 109.323 2.47 +6KI C11 C23 C24 112.705 1.50 +6KI C11 C23 H10 109.068 1.50 +6KI C11 C23 H11 109.068 1.50 +6KI C24 C23 H10 108.996 1.50 +6KI C24 C23 H11 108.996 1.50 +6KI H10 C23 H11 107.849 1.50 +6KI C23 C24 H12 109.532 1.50 +6KI C23 C24 H13 109.532 1.50 +6KI C23 C24 H14 109.532 1.50 +6KI H12 C24 H13 109.323 2.47 +6KI H12 C24 H14 109.323 2.47 +6KI H13 C24 H14 109.323 2.47 +6KI C10 C25 C26 112.705 1.50 +6KI C10 C25 H15 109.068 1.50 +6KI C10 C25 H16 109.068 1.50 +6KI C26 C25 H15 108.996 1.50 +6KI C26 C25 H16 108.996 1.50 +6KI H15 C25 H16 107.849 1.50 +6KI C25 C26 H17 109.532 1.50 +6KI C25 C26 H18 109.532 1.50 +6KI C25 C26 H19 109.532 1.50 +6KI H17 C26 H18 109.323 2.47 +6KI H17 C26 H19 109.323 2.47 +6KI H18 C26 H19 109.323 2.47 +6KI C16 C27 C28 112.705 1.50 +6KI C16 C27 H20 109.068 1.50 +6KI C16 C27 H21 109.068 1.50 +6KI C28 C27 H20 108.996 1.50 +6KI C28 C27 H21 108.996 1.50 +6KI H20 C27 H21 107.849 1.50 +6KI C27 C28 H22 109.532 1.50 +6KI C27 C28 H23 109.532 1.50 +6KI C27 C28 H24 109.532 1.50 +6KI H22 C28 H23 109.323 2.47 +6KI H22 C28 H24 109.323 2.47 +6KI H23 C28 H24 109.323 2.47 +6KI C30 C29 C15 112.705 1.50 +6KI C30 C29 H25 108.996 1.50 +6KI C30 C29 H26 108.996 1.50 +6KI C15 C29 H25 109.068 1.50 +6KI C15 C29 H26 109.068 1.50 +6KI H25 C29 H26 107.849 1.50 +6KI C29 C30 H27 109.532 1.50 +6KI C29 C30 H28 109.532 1.50 +6KI C29 C30 H29 109.532 1.50 +6KI H27 C30 H28 109.323 2.47 +6KI H27 C30 H29 109.323 2.47 +6KI H28 C30 H29 109.323 2.47 +6KI C32 C31 C2 112.705 1.50 +6KI C32 C31 H30 108.996 1.50 +6KI C32 C31 H31 108.996 1.50 +6KI C2 C31 H30 109.068 1.50 +6KI C2 C31 H31 109.068 1.50 +6KI H30 C31 H31 107.849 1.50 +6KI C31 C32 H32 109.532 1.50 +6KI C31 C32 H33 109.532 1.50 +6KI C31 C32 H34 109.532 1.50 +6KI H32 C32 H33 109.323 2.47 +6KI H32 C32 H34 109.323 2.47 +6KI H33 C32 H34 109.323 2.47 +6KI C34 C33 C1 112.705 1.50 +6KI C34 C33 H35 108.996 1.50 +6KI C34 C33 H36 108.996 1.50 +6KI C1 C33 H35 109.068 1.50 +6KI C1 C33 H36 109.068 1.50 +6KI H35 C33 H36 107.849 1.50 +6KI C33 C34 H37 109.532 1.50 +6KI C33 C34 H38 109.532 1.50 +6KI C33 C34 H39 109.532 1.50 +6KI H37 C34 H38 109.323 2.47 +6KI H37 C34 H39 109.323 2.47 +6KI H38 C34 H39 109.323 2.47 +6KI C6 C35 C36 112.705 1.50 +6KI C6 C35 H40 109.068 1.50 +6KI C6 C35 H41 109.068 1.50 +6KI C36 C35 H40 108.996 1.50 +6KI C36 C35 H41 108.996 1.50 +6KI H40 C35 H41 107.849 1.50 +6KI C35 C36 H42 109.532 1.50 +6KI C35 C36 H43 109.532 1.50 +6KI C35 C36 H44 109.532 1.50 +6KI H42 C36 H43 109.323 2.47 +6KI H42 C36 H44 109.323 2.47 +6KI H43 C36 H44 109.323 2.47 +6KI N1 CO N4 90.04 6.16 +6KI N1 CO N2 90.04 6.16 +6KI N1 CO N3 180.0 9.67 +6KI N4 CO N2 180.0 9.67 +6KI N4 CO N3 90.04 6.16 +6KI N2 CO N3 90.04 6.16 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +6KI const_0 C25 C10 C11 C23 0.000 0.0 1 +6KI const_1 C25 C10 C13 C20 0.000 0.0 1 +6KI sp2_sp3_1 C13 C10 C25 C26 -90.000 20.0 6 +6KI const_2 C9 C4 N1 C3 180.000 0.0 1 +6KI sp2_sp2_1 C1 C4 C9 C7 180.000 5.0 2 +6KI const_3 C21 C5 C6 C35 0.000 0.0 1 +6KI const_4 C21 C5 C8 C14 0.000 0.0 1 +6KI sp2_sp3_2 C6 C5 C21 C22 -90.000 20.0 6 +6KI const_5 C35 C6 C7 C9 0.000 0.0 1 +6KI sp2_sp3_3 C7 C6 C35 C36 -90.000 20.0 6 +6KI const_6 C9 C7 N2 C8 180.000 0.0 1 +6KI sp2_sp2_2 N2 C7 C9 C4 0.000 5.0 2 +6KI const_7 C14 C8 N2 C7 180.000 0.0 1 +6KI const_8 C14 C12 N3 C13 180.000 0.0 1 +6KI const_9 C23 C11 C12 C14 0.000 0.0 1 +6KI sp2_sp3_4 C12 C11 C23 C24 -90.000 20.0 6 +6KI const_10 C27 C16 C17 C20 0.000 0.0 1 +6KI sp2_sp3_5 C15 C16 C27 C28 -90.000 20.0 6 +6KI const_11 C20 C17 N4 C18 180.000 0.0 1 +6KI sp2_sp2_3 N4 C17 C20 C13 0.000 5.0 2 +6KI sp3_sp3_1 C5 C21 C22 H7 180.000 10.0 3 +6KI sp3_sp3_2 C11 C23 C24 H12 180.000 10.0 3 +6KI sp3_sp3_3 C10 C25 C26 H17 180.000 10.0 3 +6KI const_12 C20 C13 N3 C12 180.000 0.0 1 +6KI sp2_sp2_4 N3 C13 C20 C17 0.000 5.0 2 +6KI sp3_sp3_4 C16 C27 C28 H22 180.000 10.0 3 +6KI sp3_sp3_5 C15 C29 C30 H27 180.000 10.0 3 +6KI sp3_sp3_6 C2 C31 C32 H32 180.000 10.0 3 +6KI sp3_sp3_7 C1 C33 C34 H37 180.000 10.0 3 +6KI sp3_sp3_8 C6 C35 C36 H42 180.000 10.0 3 +6KI sp2_sp2_5 C12 C14 C8 N2 0.000 5.0 2 +6KI sp2_sp2_6 N3 C12 C14 C8 0.000 5.0 2 +6KI const_13 C29 C15 C16 C27 0.000 0.0 1 +6KI sp2_sp3_6 C18 C15 C29 C30 -90.000 20.0 6 +6KI const_14 C29 C15 C18 C19 0.000 0.0 1 +6KI const_15 C19 C18 N4 C17 180.000 0.0 1 +6KI sp2_sp2_7 C15 C18 C19 C3 180.000 5.0 2 +6KI sp2_sp2_8 C18 C19 C3 C2 180.000 5.0 2 +6KI const_16 C33 C1 C4 C9 0.000 0.0 1 +6KI sp2_sp3_7 C2 C1 C33 C34 -90.000 20.0 6 +6KI const_17 C33 C1 C2 C31 0.000 0.0 1 +6KI sp2_sp3_8 C1 C2 C31 C32 -90.000 20.0 6 +6KI const_18 C31 C2 C3 C19 0.000 0.0 1 +6KI const_19 C19 C3 N1 C4 180.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +6KI plan-9 CO 0.060 +6KI plan-9 N1 0.060 +6KI plan-9 C3 0.060 +6KI plan-9 C4 0.060 +6KI plan-10 CO 0.060 +6KI plan-10 N4 0.060 +6KI plan-10 C18 0.060 +6KI plan-10 C17 0.060 +6KI plan-11 CO 0.060 +6KI plan-11 N2 0.060 +6KI plan-11 C7 0.060 +6KI plan-11 C8 0.060 +6KI plan-12 CO 0.060 +6KI plan-12 N3 0.060 +6KI plan-12 C13 0.060 +6KI plan-12 C12 0.060 +6KI plan-1 C10 0.020 +6KI plan-1 C11 0.020 +6KI plan-1 C12 0.020 +6KI plan-1 C13 0.020 +6KI plan-1 C14 0.020 +6KI plan-1 C20 0.020 +6KI plan-1 C23 0.020 +6KI plan-1 C25 0.020 +6KI plan-1 N3 0.020 +6KI plan-2 C1 0.020 +6KI plan-2 C19 0.020 +6KI plan-2 C2 0.020 +6KI plan-2 C3 0.020 +6KI plan-2 C31 0.020 +6KI plan-2 C33 0.020 +6KI plan-2 C4 0.020 +6KI plan-2 C9 0.020 +6KI plan-2 N1 0.020 +6KI plan-3 C14 0.020 +6KI plan-3 C21 0.020 +6KI plan-3 C35 0.020 +6KI plan-3 C5 0.020 +6KI plan-3 C6 0.020 +6KI plan-3 C7 0.020 +6KI plan-3 C8 0.020 +6KI plan-3 C9 0.020 +6KI plan-3 N2 0.020 +6KI plan-4 C15 0.020 +6KI plan-4 C16 0.020 +6KI plan-4 C17 0.020 +6KI plan-4 C18 0.020 +6KI plan-4 C19 0.020 +6KI plan-4 C20 0.020 +6KI plan-4 C27 0.020 +6KI plan-4 C29 0.020 +6KI plan-4 N4 0.020 +6KI plan-5 C12 0.020 +6KI plan-5 C14 0.020 +6KI plan-5 C8 0.020 +6KI plan-5 H1 0.020 +6KI plan-6 C18 0.020 +6KI plan-6 C19 0.020 +6KI plan-6 C3 0.020 +6KI plan-6 H2 0.020 +6KI plan-7 C4 0.020 +6KI plan-7 C7 0.020 +6KI plan-7 C9 0.020 +6KI plan-7 H3 0.020 +6KI plan-8 C13 0.020 +6KI plan-8 C17 0.020 +6KI plan-8 C20 0.020 +6KI plan-8 H4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6KI ring-1 C10 YES +6KI ring-1 C11 YES +6KI ring-1 C13 YES +6KI ring-1 C12 YES +6KI ring-1 N3 YES +6KI ring-2 C1 YES +6KI ring-2 C2 YES +6KI ring-2 C3 YES +6KI ring-2 N1 YES +6KI ring-2 C4 YES +6KI ring-3 C5 YES +6KI ring-3 C6 YES +6KI ring-3 C7 YES +6KI ring-3 N2 YES +6KI ring-3 C8 YES +6KI ring-4 C15 YES +6KI ring-4 C18 YES +6KI ring-4 C16 YES +6KI ring-4 C17 YES +6KI ring-4 N4 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6KI acedrg 311 'dictionary generator' +6KI 'acedrg_database' 12 'data source' +6KI rdkit 2019.09.1 'Chemoinformatics tool' +6KI servalcat 0.4.93 'optimization tool' +6KI metalCoord 0.1.63 'metal coordination analysis' diff --git a/6/6LL.cif b/6/6LL.cif index 8e62a83d8..fe47cee42 100644 --- a/6/6LL.cif +++ b/6/6LL.cif @@ -7,61 +7,36 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -6LL 6LL 'TETRAKIS-(MU-OXO)-DECA-OXO-TRIMOLYBD' NON-POLYMER 17 17 . +6LL 6LL TETRAKIS-(MU-OXO)-DECA-OXO-TRIMOLYBDENUM NON-POLYMER 14 0 . data_comp_6LL loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6LL O12 O O 0.000 0.031 0.013 0.012 -6LL MO3 MO MO 0.000 -0.923 0.156 1.463 -6LL O5 O O 0.000 -1.501 1.717 0.955 -6LL O6 O O 0.000 -1.866 0.287 2.924 -6LL O9 O O 0.000 0.423 0.927 2.267 -6LL O11 O O 0.000 -0.337 -1.402 1.990 -6LL O3 O O2 0.000 -2.471 -0.722 0.538 -6LL MO2 MO MO 0.000 -3.254 0.195 -1.050 -6LL O4 O O 0.000 -3.790 1.504 -0.052 -6LL O8 O O 0.000 -1.758 1.006 -1.350 -6LL O14 O O2 0.000 -5.025 -0.788 -0.839 -6LL MO1 MO MO 0.000 -4.651 -0.960 -2.830 -6LL O2 O O2 0.000 -2.741 -1.343 -2.271 -6LL O7 O O 0.000 -4.241 -1.054 -4.508 -6LL O1 O O 0.000 -5.052 -2.645 -2.830 -6LL O18 O O2 0.000 -4.111 1.000 -2.714 -6LL O13 O O 0.000 -6.287 -0.566 -3.243 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -6LL O12 n/a MO3 START -6LL MO3 O12 O3 . -6LL O5 MO3 . . -6LL O6 MO3 . . -6LL O9 MO3 . . -6LL O11 MO3 . . -6LL O3 MO3 MO2 . -6LL MO2 O3 O14 . -6LL O4 MO2 . . -6LL O8 MO2 . . -6LL O14 MO2 MO1 . -6LL MO1 O14 O13 . -6LL O2 MO1 . . -6LL O7 MO1 . . -6LL O1 MO1 . . -6LL O18 MO1 . . -6LL O13 MO1 . END -6LL MO2 O2 . ADD -6LL MO2 O18 . ADD +6LL MO3 MO3 MO MO 0.00 79.827 -13.336 34.993 +6LL O3 O3 O O -2.00 78.795 -13.567 36.325 +6LL MO2 MO2 MO MO 0.00 78.150 -13.582 37.898 +6LL O2 O2 O O -2.00 79.639 -14.061 38.563 +6LL O4 O4 O O -2.00 76.596 -12.973 37.576 +6LL O8 O8 O O -2.00 77.712 -15.222 37.990 +6LL MO1 MO1 MO MO 0.00 79.368 -12.710 39.560 +6LL O7 O7 O O -2.00 79.663 -13.637 40.954 +6LL O1 O1 O O -2.00 80.952 -12.194 39.221 +6LL O5 O5 O O -2.00 79.840 -11.655 35.249 +6LL O6 O6 O O -2.00 81.162 -13.298 36.045 +6LL O9 O9 O O -2.00 81.109 -12.996 33.930 +6LL O18 O18 O O -2.00 77.801 -13.369 39.548 +6LL O13 O13 O O -2.00 78.786 -11.324 40.352 +6LL O14 O14 O O -2.00 78.793 -12.023 38.115 +6LL O11 O11 O O -2.00 80.188 -14.983 34.777 +6LL O12 O12 O O -2.00 78.735 -13.206 33.696 loop_ _chem_comp_bond.comp_id @@ -72,24 +47,35 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6LL O11 MO3 double 1.744 0.020 1.744 0.020 -6LL MO3 O12 double 1.743 0.020 1.743 0.020 -6LL O5 MO3 double 1.743 0.020 1.743 0.020 -6LL O6 MO3 double 1.743 0.020 1.743 0.020 -6LL O9 MO3 double 1.743 0.020 1.743 0.020 -6LL O3 MO3 single 2.000 0.020 2.000 0.020 -6LL MO2 O3 single 1.993 0.020 1.993 0.020 -6LL MO2 O2 single 2.003 0.020 2.003 0.020 -6LL O4 MO2 double 1.737 0.020 1.737 0.020 -6LL O8 MO2 double 1.735 0.020 1.735 0.020 -6LL MO2 O18 single 2.008 0.020 2.008 0.020 -6LL O7 MO1 double 1.736 0.020 1.736 0.020 -6LL O1 MO1 double 1.736 0.020 1.736 0.020 -6LL O14 MO2 single 2.008 0.020 2.008 0.020 -6LL O13 MO1 double 1.738 0.020 1.738 0.020 -6LL O2 MO1 single 2.003 0.020 2.003 0.020 -6LL MO1 O14 single 2.008 0.020 2.008 0.020 -6LL O18 MO1 single 2.008 0.020 2.008 0.020 +6LL MO3 O11 DOUB 1.7 0.02 1.7 0.02 +6LL MO3 O12 DOUB 1.7 0.02 1.7 0.02 +6LL MO3 O5 DOUB 1.7 0.02 1.7 0.02 +6LL MO3 O6 DOUB 1.7 0.02 1.7 0.02 +6LL MO3 O9 DOUB 1.7 0.02 1.7 0.02 +6LL MO3 O3 SING 1.7 0.02 1.7 0.02 +6LL O3 MO2 SING 1.7 0.02 1.7 0.02 +6LL MO2 O2 SING 1.7 0.02 1.7 0.02 +6LL MO2 O4 DOUB 1.7 0.02 1.7 0.02 +6LL MO2 O8 DOUB 1.7 0.02 1.7 0.02 +6LL MO2 O18 SING 1.7 0.02 1.7 0.02 +6LL MO1 O7 DOUB 1.7 0.02 1.7 0.02 +6LL MO1 O1 DOUB 1.7 0.02 1.7 0.02 +6LL MO2 O14 SING 1.7 0.02 1.7 0.02 +6LL MO1 O13 DOUB 1.7 0.02 1.7 0.02 +6LL MO1 O2 SING 1.7 0.02 1.7 0.02 +6LL MO1 O14 SING 1.7 0.02 1.7 0.02 +6LL MO1 O18 SING 1.7 0.02 1.7 0.02 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6LL acedrg 311 'dictionary generator' +6LL 'acedrg_database' 12 'data source' +6LL rdkit 2019.09.1 'Chemoinformatics tool' +6LL metalCoord 0.1.63 'metal coordination analysis' +6LL servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -98,88 +84,48 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6LL O12 MO3 O5 90.000 3.000 -6LL O12 MO3 O6 180.000 3.000 -6LL O12 MO3 O9 90.000 3.000 -6LL O12 MO3 O11 90.000 3.000 -6LL O12 MO3 O3 90.000 3.000 -6LL O5 MO3 O6 90.000 3.000 -6LL O5 MO3 O9 90.000 3.000 -6LL O6 MO3 O9 90.000 3.000 -6LL O5 MO3 O11 180.000 3.000 -6LL O6 MO3 O11 90.000 3.000 -6LL O9 MO3 O11 90.000 3.000 -6LL O5 MO3 O3 90.000 3.000 -6LL O6 MO3 O3 90.000 3.000 -6LL O9 MO3 O3 180.000 3.000 -6LL O11 MO3 O3 90.000 3.000 -6LL MO3 O3 MO2 114.004 3.000 -6LL O3 MO2 O4 90.000 3.000 -6LL O3 MO2 O8 90.000 3.000 -6LL O3 MO2 O14 90.000 3.000 -6LL O3 MO2 O2 90.000 3.000 -6LL O3 MO2 O18 180.000 3.000 -6LL O4 MO2 O8 90.000 3.000 -6LL O4 MO2 O14 90.000 3.000 -6LL O8 MO2 O14 180.000 3.000 -6LL O2 MO2 O18 90.000 3.000 -6LL O4 MO2 O2 180.000 3.000 -6LL O8 MO2 O2 90.000 3.000 -6LL O14 MO2 O2 90.000 3.000 -6LL O4 MO2 O18 90.000 3.000 -6LL O8 MO2 O18 90.000 3.000 -6LL O14 MO2 O18 90.000 3.000 -6LL MO2 O14 MO1 84.302 3.000 -6LL O14 MO1 O2 90.000 3.000 -6LL O14 MO1 O7 180.000 3.000 -6LL O14 MO1 O1 90.000 3.000 -6LL O14 MO1 O18 90.000 3.000 -6LL O14 MO1 O13 90.000 3.000 -6LL O2 MO1 O7 90.000 3.000 -6LL O2 MO1 O1 90.000 3.000 -6LL O7 MO1 O1 90.000 3.000 -6LL O2 MO1 O18 90.000 3.000 -6LL O7 MO1 O18 90.000 3.000 -6LL O1 MO1 O18 180.000 3.000 -6LL O2 MO1 O13 180.000 3.000 -6LL O7 MO1 O13 90.000 3.000 -6LL O1 MO1 O13 90.000 3.000 -6LL O18 MO1 O13 90.000 3.000 -6LL MO1 O2 MO2 84.564 3.000 -6LL MO1 O18 MO2 84.290 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -6LL var_1 MO2 O3 MO3 O12 0.000 20.000 3 -6LL var_2 MO3 O3 MO2 O14 0.000 20.000 3 -6LL var_3 MO1 O2 MO2 O14 0.000 20.000 3 -6LL var_4 MO1 O18 MO2 O14 0.000 20.000 3 -6LL var_5 MO1 O14 MO2 O2 0.000 20.000 3 -6LL var_6 MO2 O14 MO1 O2 0.000 20.000 3 -6LL var_7 MO2 O2 MO1 O14 0.000 20.000 3 -6LL var_8 MO2 O18 MO1 O14 0.000 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -6LL chir_01 MO3 O12 O6 O5 cross4 O9 O11 O3 . . -6LL chir_02 MO2 O3 O18 O14 cross4 O2 O8 O4 . . -6LL chir_03 MO1 O14 O7 O2 cross4 O18 O13 O1 . . +6LL O7 MO1 O1 89.16 10.96 +6LL O7 MO1 O13 89.16 10.96 +6LL O7 MO1 O2 89.16 10.96 +6LL O7 MO1 O14 159.86 8.56 +6LL O7 MO1 O18 89.16 10.96 +6LL O1 MO1 O13 89.16 10.96 +6LL O1 MO1 O2 89.16 10.96 +6LL O1 MO1 O14 89.16 10.96 +6LL O1 MO1 O18 159.81 8.42 +6LL O13 MO1 O2 159.86 8.56 +6LL O13 MO1 O14 89.16 10.96 +6LL O13 MO1 O18 89.16 10.96 +6LL O2 MO1 O14 89.16 10.96 +6LL O2 MO1 O18 89.16 10.96 +6LL O14 MO1 O18 89.16 10.96 +6LL O3 MO2 O2 89.16 10.99 +6LL O3 MO2 O4 89.16 10.99 +6LL O3 MO2 O8 89.16 10.99 +6LL O3 MO2 O18 159.76 8.52 +6LL O3 MO2 O14 89.16 10.99 +6LL O2 MO2 O4 159.83 8.68 +6LL O2 MO2 O8 89.16 10.99 +6LL O2 MO2 O18 89.16 10.99 +6LL O2 MO2 O14 89.16 10.99 +6LL O4 MO2 O8 89.16 10.99 +6LL O4 MO2 O18 89.16 10.99 +6LL O4 MO2 O14 89.16 10.99 +6LL O8 MO2 O18 89.16 10.99 +6LL O8 MO2 O14 159.76 8.52 +6LL O18 MO2 O14 89.16 10.99 +6LL O11 MO3 O12 89.15 11.05 +6LL O11 MO3 O5 159.67 8.63 +6LL O11 MO3 O6 89.15 11.05 +6LL O11 MO3 O9 89.15 11.05 +6LL O11 MO3 O3 89.15 11.05 +6LL O12 MO3 O5 89.15 11.05 +6LL O12 MO3 O6 159.61 8.48 +6LL O12 MO3 O9 89.15 11.05 +6LL O12 MO3 O3 89.15 11.05 +6LL O5 MO3 O6 89.15 11.05 +6LL O5 MO3 O9 89.15 11.05 +6LL O5 MO3 O3 89.15 11.05 +6LL O6 MO3 O9 89.15 11.05 +6LL O6 MO3 O3 89.15 11.05 +6LL O9 MO3 O3 159.61 8.48 diff --git a/6/6M0.cif b/6/6M0.cif new file mode 100644 index 000000000..3aa9e0317 --- /dev/null +++ b/6/6M0.cif @@ -0,0 +1,292 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +6M0 6M0 "MO(6)-O(26) Cluster" NON-POLYMER 42 26 . + +data_comp_6M0 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +6M0 MO2 MO2 MO MO 7.00 54.248 26.969 29.223 +6M0 MO1 MO1 MO MO 5.00 55.117 24.383 24.841 +6M0 MO5 MO5 MO MO 9.00 56.566 26.935 24.831 +6M0 MO6 MO6 MO MO 8.00 54.512 28.366 26.616 +6M0 MO4 MO4 MO MO 9.00 57.933 24.343 25.636 +6M0 MO3 MO3 MO MO 6.00 57.212 23.125 28.543 +6M0 O1 O1 O O -1 55.567 26.015 28.747 +6M0 O2 O2 O O -2 55.222 26.986 25.893 +6M0 O3 O3 O O -2 57.734 24.452 27.331 +6M0 O4 O4 O O -2 57.109 25.801 25.987 +6M0 O5 O5 O O -2 53.796 27.164 27.591 +6M0 O6 O6 O O -1 52.621 27.315 29.574 +6M0 O7 O7 O O -1 54.502 26.197 30.718 +6M0 O8 O8 O O -1 54.223 25.427 28.519 +6M0 O9 O9 O O -1 54.764 28.252 30.212 +6M0 O10 O10 O O -1 58.057 21.792 28.035 +6M0 O11 O11 O O -1 56.496 22.497 30.112 +6M0 O12 O12 O O -1 58.425 23.928 29.654 +6M0 O13 O13 O O -1 55.573 22.856 27.753 +6M0 O14 O14 O O -1 58.645 24.250 24.090 +6M0 O15 O15 O O -1 59.444 25.131 25.683 +6M0 O16 O16 O O -1 59.140 23.141 25.640 +6M0 O17 O17 O O -2 56.648 23.363 25.102 +6M0 O18 O18 O O -1 57.994 27.129 23.919 +6M0 O19 O19 O O -1 56.293 28.213 23.736 +6M0 O20 O20 O O -1 57.759 27.782 25.705 +6M0 O21 O21 O O -2 55.818 25.781 23.829 +6M0 O22 O22 O O -1 54.316 29.539 25.406 +6M0 O23 O23 O O -1 53.352 29.443 27.256 +6M0 O24 O24 O O -1 55.786 28.965 27.574 +6M0 O25 O25 O O -1 53.570 28.272 25.207 +6M0 O26 O26 O O -1 54.208 23.342 23.471 +6M0 HO6 HO6 H H 0 52.127 26.639 29.353 +6M0 HO7 HO7 H H 0 53.840 25.675 30.918 +6M0 HO9 HO9 H H 0 54.403 28.990 29.939 +6M0 HO10 HO10 H H 0 57.501 21.183 27.770 +6M0 HO11 HO11 H H 0 55.992 23.108 30.463 +6M0 HO12 HO12 H H 0 58.010 24.444 30.212 +6M0 HO13 HO13 H H 0 54.929 22.830 28.331 +6M0 HO14 HO14 H H 0 58.068 24.328 23.449 +6M0 HO15 HO15 H H 0 59.496 25.741 26.296 +6M0 HO16 HO16 H H 0 58.812 22.345 25.538 +6M0 HO18 HO18 H H 0 57.994 26.675 23.179 +6M0 HO19 HO19 H H 0 55.520 28.140 23.353 +6M0 HO20 HO20 H H 0 57.628 28.640 25.714 +6M0 HO23 HO23 H H 0 52.534 29.165 27.175 +6M0 HO24 HO24 H H 0 55.608 29.732 27.933 +6M0 HO26 HO26 H H 0 53.382 23.594 23.417 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6M0 O1 O(O) +6M0 O2 O +6M0 O3 O +6M0 O4 O +6M0 O5 O +6M0 O6 O(H) +6M0 O7 O(H) +6M0 O8 O(O) +6M0 O9 O(H) +6M0 O10 O(H) +6M0 O11 O(H) +6M0 O12 O(H) +6M0 O13 O(H) +6M0 O14 O(H) +6M0 O15 O(H) +6M0 O16 O(H) +6M0 O17 O +6M0 O18 O(H) +6M0 O19 O(H) +6M0 O20 O(H) +6M0 O21 O +6M0 O22 O(O) +6M0 O23 O(H) +6M0 O24 O(H) +6M0 O25 O(O) +6M0 O26 O(H) +6M0 HO6 H(O) +6M0 HO7 H(O) +6M0 HO9 H(O) +6M0 HO10 H(O) +6M0 HO11 H(O) +6M0 HO12 H(O) +6M0 HO13 H(O) +6M0 HO14 H(O) +6M0 HO15 H(O) +6M0 HO16 H(O) +6M0 HO18 H(O) +6M0 HO19 H(O) +6M0 HO20 H(O) +6M0 HO23 H(O) +6M0 HO24 H(O) +6M0 HO26 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +6M0 O1 MO2 SINGLE n 1.7 0.02 1.7 0.02 +6M0 O21 MO1 SINGLE n 1.96 0.23 1.96 0.23 +6M0 O26 MO1 SINGLE n 1.96 0.23 1.96 0.23 +6M0 O17 MO1 SINGLE n 1.96 0.23 1.96 0.23 +6M0 MO5 O2 SINGLE n 1.7 0.02 1.7 0.02 +6M0 O2 MO6 SINGLE n 1.7 0.02 1.7 0.02 +6M0 O5 MO2 SINGLE n 1.7 0.02 1.7 0.02 +6M0 O8 MO2 SINGLE n 1.7 0.02 1.7 0.02 +6M0 O6 MO2 SINGLE n 1.7 0.02 1.7 0.02 +6M0 MO2 O7 SINGLE n 1.7 0.02 1.7 0.02 +6M0 MO2 O9 SINGLE n 1.7 0.02 1.7 0.02 +6M0 MO4 O3 SINGLE n 1.7 0.02 1.7 0.02 +6M0 O3 MO3 SINGLE n 1.83 0.04 1.83 0.04 +6M0 O13 MO3 SINGLE n 1.83 0.04 1.83 0.04 +6M0 O10 MO3 SINGLE n 1.66 0.03 1.66 0.03 +6M0 MO3 O12 SINGLE n 1.83 0.04 1.83 0.04 +6M0 MO3 O11 SINGLE n 1.83 0.04 1.83 0.04 +6M0 MO5 O4 SINGLE n 1.7 0.02 1.7 0.02 +6M0 O4 MO4 SINGLE n 1.7 0.02 1.7 0.02 +6M0 O14 MO4 SINGLE n 1.7 0.02 1.7 0.02 +6M0 O17 MO4 SINGLE n 1.7 0.02 1.7 0.02 +6M0 MO4 O15 SINGLE n 1.7 0.02 1.7 0.02 +6M0 MO4 O16 SINGLE n 1.7 0.02 1.7 0.02 +6M0 MO6 O5 SINGLE n 1.7 0.02 1.7 0.02 +6M0 O19 MO5 SINGLE n 1.7 0.02 1.7 0.02 +6M0 O18 MO5 SINGLE n 1.7 0.02 1.7 0.02 +6M0 O21 MO5 SINGLE n 1.7 0.02 1.7 0.02 +6M0 MO5 O20 SINGLE n 1.7 0.02 1.7 0.02 +6M0 O22 MO6 SINGLE n 1.7 0.02 1.7 0.02 +6M0 O25 MO6 SINGLE n 1.7 0.02 1.7 0.02 +6M0 MO6 O24 SINGLE n 1.7 0.02 1.7 0.02 +6M0 MO6 O23 SINGLE n 1.7 0.02 1.7 0.02 +6M0 O1 O8 SINGLE n 1.477 0.0200 1.477 0.0200 +6M0 O22 O25 SINGLE n 1.477 0.0200 1.477 0.0200 +6M0 O6 HO6 SINGLE n 0.972 0.0180 0.866 0.0200 +6M0 O7 HO7 SINGLE n 0.972 0.0180 0.866 0.0200 +6M0 O9 HO9 SINGLE n 0.972 0.0180 0.866 0.0200 +6M0 O10 HO10 SINGLE n 0.972 0.0180 0.866 0.0200 +6M0 O11 HO11 SINGLE n 0.972 0.0180 0.866 0.0200 +6M0 O12 HO12 SINGLE n 0.972 0.0180 0.866 0.0200 +6M0 O13 HO13 SINGLE n 0.972 0.0180 0.866 0.0200 +6M0 O14 HO14 SINGLE n 0.972 0.0180 0.866 0.0200 +6M0 O15 HO15 SINGLE n 0.972 0.0180 0.866 0.0200 +6M0 O16 HO16 SINGLE n 0.972 0.0180 0.866 0.0200 +6M0 O18 HO18 SINGLE n 0.972 0.0180 0.866 0.0200 +6M0 O19 HO19 SINGLE n 0.972 0.0180 0.866 0.0200 +6M0 O20 HO20 SINGLE n 0.972 0.0180 0.866 0.0200 +6M0 O23 HO23 SINGLE n 0.972 0.0180 0.866 0.0200 +6M0 O24 HO24 SINGLE n 0.972 0.0180 0.866 0.0200 +6M0 O26 HO26 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +6M0 MO2 O5 MO6 109.47 5.0 +6M0 MO2 O6 HO6 109.47 5.0 +6M0 MO2 O7 HO7 109.47 5.0 +6M0 MO2 O9 HO9 109.47 5.0 +6M0 MO1 O21 MO5 109.47 5.0 +6M0 MO1 O26 HO26 109.47 5.0 +6M0 MO1 O17 MO4 109.47 5.0 +6M0 MO5 O2 MO6 109.47 5.0 +6M0 MO5 O4 MO4 109.47 5.0 +6M0 MO5 O19 HO19 109.47 5.0 +6M0 MO5 O18 HO18 109.47 5.0 +6M0 MO5 O20 HO20 109.47 5.0 +6M0 MO6 O24 HO24 109.47 5.0 +6M0 MO6 O23 HO23 109.47 5.0 +6M0 MO4 O3 MO3 109.47 5.0 +6M0 MO4 O14 HO14 109.47 5.0 +6M0 MO4 O15 HO15 109.47 5.0 +6M0 MO4 O16 HO16 109.47 5.0 +6M0 MO3 O13 HO13 109.47 5.0 +6M0 MO3 O10 HO10 109.47 5.0 +6M0 MO3 O12 HO12 109.47 5.0 +6M0 MO3 O11 HO11 109.47 5.0 +6M0 O21 MO1 O26 101.54 5.0 +6M0 O21 MO1 O17 101.53 5.0 +6M0 O26 MO1 O17 101.54 5.0 +6M0 O1 MO2 O5 89.16 11.01 +6M0 O1 MO2 O8 89.16 11.01 +6M0 O1 MO2 O6 159.72 8.48 +6M0 O1 MO2 O7 89.16 11.01 +6M0 O1 MO2 O9 89.16 11.01 +6M0 O5 MO2 O8 89.16 11.01 +6M0 O5 MO2 O6 89.16 11.01 +6M0 O5 MO2 O7 159.78 8.62 +6M0 O5 MO2 O9 89.16 11.01 +6M0 O8 MO2 O6 89.16 11.01 +6M0 O8 MO2 O7 89.16 11.01 +6M0 O8 MO2 O9 159.78 8.62 +6M0 O6 MO2 O7 89.16 11.01 +6M0 O6 MO2 O9 89.16 11.01 +6M0 O7 MO2 O9 89.16 11.01 +6M0 O3 MO3 O13 87.62 5.08 +6M0 O3 MO3 O10 101.55 2.5 +6M0 O3 MO3 O12 87.62 5.08 +6M0 O3 MO3 O11 155.58 3.28 +6M0 O13 MO3 O10 101.55 2.5 +6M0 O13 MO3 O12 155.58 3.28 +6M0 O13 MO3 O11 87.62 5.08 +6M0 O10 MO3 O12 101.55 2.5 +6M0 O10 MO3 O11 101.55 2.5 +6M0 O12 MO3 O11 87.62 5.08 +6M0 O3 MO4 O4 89.16 10.99 +6M0 O3 MO4 O14 159.82 8.62 +6M0 O3 MO4 O17 89.16 10.99 +6M0 O3 MO4 O15 89.16 10.99 +6M0 O3 MO4 O16 89.16 10.99 +6M0 O4 MO4 O14 89.16 10.99 +6M0 O4 MO4 O17 89.16 10.99 +6M0 O4 MO4 O15 89.16 10.99 +6M0 O4 MO4 O16 159.82 8.62 +6M0 O14 MO4 O17 89.16 10.99 +6M0 O14 MO4 O15 89.16 10.99 +6M0 O14 MO4 O16 89.16 10.99 +6M0 O17 MO4 O15 159.82 8.62 +6M0 O17 MO4 O16 89.16 10.99 +6M0 O15 MO4 O16 89.16 10.99 +6M0 O2 MO5 O4 89.15 11.02 +6M0 O2 MO5 O19 89.15 11.02 +6M0 O2 MO5 O18 159.72 8.49 +6M0 O2 MO5 O21 89.15 11.02 +6M0 O2 MO5 O20 89.15 11.02 +6M0 O4 MO5 O19 159.78 8.64 +6M0 O4 MO5 O18 89.15 11.02 +6M0 O4 MO5 O21 89.15 11.02 +6M0 O4 MO5 O20 89.15 11.02 +6M0 O19 MO5 O18 89.15 11.02 +6M0 O19 MO5 O21 89.15 11.02 +6M0 O19 MO5 O20 89.15 11.02 +6M0 O18 MO5 O21 89.15 11.02 +6M0 O18 MO5 O20 89.15 11.02 +6M0 O21 MO5 O20 159.72 8.49 +6M0 O2 MO6 O5 89.15 11.02 +6M0 O2 MO6 O22 89.15 11.02 +6M0 O2 MO6 O25 89.15 11.02 +6M0 O2 MO6 O24 89.15 11.02 +6M0 O2 MO6 O23 159.77 8.71 +6M0 O5 MO6 O22 159.77 8.71 +6M0 O5 MO6 O25 89.15 11.02 +6M0 O5 MO6 O24 89.15 11.02 +6M0 O5 MO6 O23 89.15 11.02 +6M0 O22 MO6 O25 89.15 11.02 +6M0 O22 MO6 O24 89.15 11.02 +6M0 O22 MO6 O23 89.15 11.02 +6M0 O25 MO6 O24 159.77 8.71 +6M0 O25 MO6 O23 89.15 11.02 +6M0 O24 MO6 O23 89.15 11.02 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6M0 acedrg 311 'dictionary generator' +6M0 'acedrg_database' 12 'data source' +6M0 rdkit 2019.09.1 'Chemoinformatics tool' +6M0 servalcat 0.4.93 'optimization tool' +6M0 metalCoord 0.1.63 'metal coordination analysis' diff --git a/6/6ML.cif b/6/6ML.cif new file mode 100644 index 000000000..05e5916c9 --- /dev/null +++ b/6/6ML.cif @@ -0,0 +1,85 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +6ML 6ML "oxygen-damaged SF4" NON-POLYMER 6 0 . + +data_comp_6ML +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +6ML FE1 FE1 FE FE 0.00 133.318 -24.514 32.969 +6ML FE2 FE2 FE FE 0.00 135.376 -26.569 32.988 +6ML FE3 FE3 FE FE 0.00 132.494 -25.800 35.108 +6ML FE4 FE4 FE FE 0.00 132.980 -28.010 33.759 +6ML S1 S1 S S -2.00 137.016 -26.373 34.589 +6ML S2 S2 S S -2.00 133.893 -24.010 35.165 +6ML S3 S3 S S -2.00 131.726 -26.207 32.995 +6ML S4 S4 S S -2.00 133.555 -27.623 35.979 +6ML O24 O24 O O -2.00 134.558 -28.171 32.714 +6ML O12 O12 O O -2.00 134.860 -25.109 32.032 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +6ML O12 FE2 SING 1.82 0.04 1.82 0.04 +6ML O12 FE1 SING 1.9 0.1 1.9 0.1 +6ML O24 FE2 SING 1.82 0.04 1.82 0.04 +6ML O24 FE4 SING 1.9 0.1 1.9 0.1 +6ML FE2 S1 SING 2.3 0.07 2.3 0.07 +6ML FE1 S3 SING 2.33 0.06 2.33 0.06 +6ML FE1 S2 SING 2.33 0.06 2.33 0.06 +6ML S3 FE4 SING 2.33 0.06 2.33 0.06 +6ML S3 FE3 SING 2.28 0.04 2.28 0.04 +6ML FE4 S4 SING 2.33 0.06 2.33 0.06 +6ML S2 FE3 SING 2.27 0.04 2.27 0.04 +6ML FE3 S4 SING 2.28 0.04 2.28 0.04 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6ML acedrg 311 'dictionary generator' +6ML 'acedrg_database' 12 'data source' +6ML rdkit 2019.09.1 'Chemoinformatics tool' +6ML metalCoord 0.1.63 'metal coordination analysis' +6ML servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +6ML S3 FE1 O12 109.47 5.0 +6ML S3 FE1 S2 109.47 5.0 +6ML O12 FE1 S2 109.47 5.0 +6ML S1 FE2 O24 120.0 5.0 +6ML S1 FE2 O12 120.0 5.0 +6ML O24 FE2 O12 120.0 5.0 +6ML S3 FE3 S2 109.5 7.61 +6ML S3 FE3 S4 109.5 7.61 +6ML S2 FE3 S4 109.5 7.61 +6ML S3 FE4 O24 109.47 5.0 +6ML S3 FE4 S4 109.47 5.0 +6ML O24 FE4 S4 109.47 5.0 diff --git a/6/6O0.cif b/6/6O0.cif new file mode 100644 index 000000000..34564278d --- /dev/null +++ b/6/6O0.cif @@ -0,0 +1,231 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +6O0 6O0 (1-butyl-3-methyl-1,3-dihydro-2H-imidazol-2-ylidene)(chloro)gold NON-POLYMER 25 11 . + +data_comp_6O0 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +6O0 AU AU AU AU 2.00 -0.903 -0.245 -0.021 +6O0 C4 C4 C CR15 0 2.209 2.460 -0.354 +6O0 C5 C5 C CH2 0 2.398 0.020 -0.928 +6O0 C6 C6 C CH2 0 3.054 -0.733 0.217 +6O0 N1 N1 N NR5 0 0.128 2.561 0.274 +6O0 C7 C7 C CH2 0 3.835 -1.980 -0.203 +6O0 C8 C8 C CH3 0 4.497 -2.742 0.933 +6O0 N2 N2 N NR5 1 1.681 1.219 -0.463 +6O0 C1 C1 C CR5 -1 0.383 1.273 -0.073 +6O0 C3 C3 C CR15 0 1.249 3.281 0.101 +6O0 C2 C2 C CH3 0 -1.171 3.033 0.755 +6O0 CL2 CL2 CL CL -1 -2.387 -1.989 -0.037 +6O0 H4 H4 H H 0 3.097 2.704 -0.561 +6O0 H5A H5A H H 0 3.087 0.290 -1.576 +6O0 H5B H5B H H 0 1.765 -0.575 -1.387 +6O0 H6B H6B H H 0 3.664 -0.120 0.683 +6O0 H6A H6A H H 0 2.356 -0.996 0.856 +6O0 H7A H7A H H 0 3.225 -2.592 -0.669 +6O0 H7B H7B H H 0 4.531 -1.717 -0.843 +6O0 H8C H8C H H 0 4.970 -3.517 0.573 +6O0 H8B H8B H H 0 3.818 -3.044 1.566 +6O0 H8A H8A H H 0 5.133 -2.160 1.392 +6O0 H3 H3 H H 0 1.338 4.206 0.271 +6O0 H2C H2C H H 0 -1.881 2.529 0.330 +6O0 H2B H2B H H 0 -1.273 3.973 0.540 +6O0 H2A H2A H H 0 -1.224 2.916 1.715 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6O0 C4 C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<4>} +6O0 C5 C(N[5]C[5]2)(CCHH)(H)2 +6O0 C6 C(CN[5]HH)(CCHH)(H)2 +6O0 N1 N[5](C[5]C[5]H)(C[5]N[5])(CH3){1|C<4>,1|H<1>} +6O0 C7 C(CCHH)(CH3)(H)2 +6O0 C8 C(CCHH)(H)3 +6O0 N2 N[5](C[5]C[5]H)(C[5]N[5])(CCHH){1|C<4>,1|H<1>} +6O0 C1 C[5](N[5]C[5]C)2{2|H<1>} +6O0 C3 C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<4>} +6O0 C2 C(N[5]C[5]2)(H)3 +6O0 CL2 Cl +6O0 H4 H(C[5]C[5]N[5]) +6O0 H5A H(CN[5]CH) +6O0 H5B H(CN[5]CH) +6O0 H6B H(CCCH) +6O0 H6A H(CCCH) +6O0 H7A H(CCCH) +6O0 H7B H(CCCH) +6O0 H8C H(CCHH) +6O0 H8B H(CCHH) +6O0 H8A H(CCHH) +6O0 H3 H(C[5]C[5]N[5]) +6O0 H2C H(CN[5]HH) +6O0 H2B H(CN[5]HH) +6O0 H2A H(CN[5]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +6O0 C1 AU SINGLE n 1.99 0.02 1.99 0.02 +6O0 AU CL2 SINGLE n 2.29 0.02 2.29 0.02 +6O0 N1 C3 SINGLE y 1.343 0.0143 1.343 0.0143 +6O0 C4 C3 DOUBLE y 1.339 0.0146 1.339 0.0146 +6O0 N1 C2 SINGLE n 1.463 0.0100 1.463 0.0100 +6O0 N1 C1 SINGLE y 1.362 0.0200 1.362 0.0200 +6O0 C4 N2 SINGLE y 1.352 0.0200 1.352 0.0200 +6O0 N2 C1 DOUBLE y 1.362 0.0200 1.362 0.0200 +6O0 C5 N2 SINGLE n 1.472 0.0137 1.472 0.0137 +6O0 C7 C8 SINGLE n 1.513 0.0200 1.513 0.0200 +6O0 C6 C7 SINGLE n 1.514 0.0200 1.514 0.0200 +6O0 C5 C6 SINGLE n 1.517 0.0114 1.517 0.0114 +6O0 C4 H4 SINGLE n 1.085 0.0150 0.944 0.0137 +6O0 C5 H5A SINGLE n 1.092 0.0100 0.983 0.0100 +6O0 C5 H5B SINGLE n 1.092 0.0100 0.983 0.0100 +6O0 C6 H6B SINGLE n 1.092 0.0100 0.982 0.0161 +6O0 C6 H6A SINGLE n 1.092 0.0100 0.982 0.0161 +6O0 C7 H7A SINGLE n 1.092 0.0100 0.981 0.0155 +6O0 C7 H7B SINGLE n 1.092 0.0100 0.981 0.0155 +6O0 C8 H8C SINGLE n 1.092 0.0100 0.976 0.0140 +6O0 C8 H8B SINGLE n 1.092 0.0100 0.976 0.0140 +6O0 C8 H8A SINGLE n 1.092 0.0100 0.976 0.0140 +6O0 C3 H3 SINGLE n 1.085 0.0150 0.944 0.0137 +6O0 C2 H2C SINGLE n 1.092 0.0100 0.969 0.0154 +6O0 C2 H2B SINGLE n 1.092 0.0100 0.969 0.0154 +6O0 C2 H2A SINGLE n 1.092 0.0100 0.969 0.0154 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +6O0 AU C1 N1 125.8290 5.0 +6O0 AU C1 N2 125.8290 5.0 +6O0 C3 C4 N2 107.486 1.50 +6O0 C3 C4 H4 126.362 1.50 +6O0 N2 C4 H4 126.152 1.50 +6O0 N2 C5 C6 112.141 1.50 +6O0 N2 C5 H5A 109.153 1.50 +6O0 N2 C5 H5B 109.153 1.50 +6O0 C6 C5 H5A 109.141 1.50 +6O0 C6 C5 H5B 109.141 1.50 +6O0 H5A C5 H5B 107.891 3.00 +6O0 C7 C6 C5 112.915 3.00 +6O0 C7 C6 H6B 109.056 1.50 +6O0 C7 C6 H6A 109.056 1.50 +6O0 C5 C6 H6B 108.982 1.50 +6O0 C5 C6 H6A 108.982 1.50 +6O0 H6B C6 H6A 107.807 1.50 +6O0 C3 N1 C2 127.723 1.61 +6O0 C3 N1 C1 108.342 3.00 +6O0 C2 N1 C1 123.934 3.00 +6O0 C8 C7 C6 113.141 3.00 +6O0 C8 C7 H7A 108.861 1.94 +6O0 C8 C7 H7B 108.861 1.94 +6O0 C6 C7 H7A 108.912 1.50 +6O0 C6 C7 H7B 108.912 1.50 +6O0 H7A C7 H7B 107.740 2.11 +6O0 C7 C8 H8C 109.544 1.50 +6O0 C7 C8 H8B 109.544 1.50 +6O0 C7 C8 H8A 109.544 1.50 +6O0 H8C C8 H8B 109.381 1.50 +6O0 H8C C8 H8A 109.381 1.50 +6O0 H8B C8 H8A 109.381 1.50 +6O0 C4 N2 C1 108.342 3.00 +6O0 C4 N2 C5 125.587 1.61 +6O0 C1 N2 C5 126.071 3.00 +6O0 N1 C1 N2 108.342 3.00 +6O0 N1 C3 C4 107.486 1.50 +6O0 N1 C3 H3 125.966 2.56 +6O0 C4 C3 H3 126.547 1.50 +6O0 N1 C2 H2C 109.806 3.00 +6O0 N1 C2 H2B 109.806 3.00 +6O0 N1 C2 H2A 109.806 3.00 +6O0 H2C C2 H2B 109.447 1.93 +6O0 H2C C2 H2A 109.447 1.93 +6O0 H2B C2 H2A 109.447 1.93 +6O0 C1 AU CL2 178.09 1.5 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +6O0 const_0 C3 C4 N2 C5 180.000 0.0 1 +6O0 const_1 N1 C3 C4 N2 0.000 0.0 1 +6O0 sp3_sp3_1 N2 C5 C6 C7 180.000 10.0 3 +6O0 sp2_sp3_1 C4 N2 C5 C6 -90.000 20.0 6 +6O0 sp3_sp3_2 C5 C6 C7 C8 180.000 10.0 3 +6O0 const_2 N2 C1 N1 C2 180.000 0.0 1 +6O0 const_3 C4 C3 N1 C2 180.000 0.0 1 +6O0 sp2_sp3_2 C3 N1 C2 H2C 150.000 20.0 6 +6O0 sp3_sp3_3 C6 C7 C8 H8C 180.000 10.0 3 +6O0 const_4 N1 C1 N2 C5 180.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +6O0 plan-2 AU 0.060 +6O0 plan-2 C1 0.060 +6O0 plan-2 N1 0.060 +6O0 plan-2 N2 0.060 +6O0 plan-1 C1 0.020 +6O0 plan-1 C2 0.020 +6O0 plan-1 C3 0.020 +6O0 plan-1 C4 0.020 +6O0 plan-1 C5 0.020 +6O0 plan-1 H3 0.020 +6O0 plan-1 H4 0.020 +6O0 plan-1 N1 0.020 +6O0 plan-1 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6O0 ring-1 C4 NO +6O0 ring-1 N1 NO +6O0 ring-1 N2 NO +6O0 ring-1 C1 NO +6O0 ring-1 C3 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6O0 acedrg 311 'dictionary generator' +6O0 'acedrg_database' 12 'data source' +6O0 rdkit 2019.09.1 'Chemoinformatics tool' +6O0 servalcat 0.4.93 'optimization tool' +6O0 metalCoord 0.1.63 'metal coordination analysis' diff --git a/6/6SG.cif b/6/6SG.cif new file mode 100644 index 000000000..2285fb905 --- /dev/null +++ b/6/6SG.cif @@ -0,0 +1,549 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +6SG 6SG S-[N-(ferrocenylmethyl)carbamoylmethyl]-glutathione NON-POLYMER 64 35 . + +data_comp_6SG +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +6SG FE FE FE FE 2.00 29.102 -9.236 4.488 +6SG CB1 CB1 C C1 0 24.385 -6.031 7.302 +6SG OE1 OE1 O OH1 0 23.401 -4.212 9.759 +6SG O11 O11 O O 0 23.930 -9.146 6.230 +6SG N1 N1 N NH1 0 23.093 -3.939 7.448 +6SG CA1 CA1 C C 0 24.031 -4.739 6.851 +6SG N2 N2 N NH1 0 25.614 -4.721 4.919 +6SG CA2 CA2 C CH2 0 26.253 -4.146 3.752 +6SG O2 O2 O O 0 27.073 -1.938 3.471 +6SG N N N NT3 1 19.455 -0.731 11.391 +6SG CA CA C CH1 0 19.548 -1.666 10.234 +6SG C C C C 0 18.261 -2.512 10.169 +6SG O O O O 0 17.695 -2.602 9.057 +6SG CB CB C CH2 0 20.802 -2.560 10.305 +6SG CG CG C CH2 0 21.702 -2.635 9.053 +6SG CD CD C CH1 0 22.428 -3.953 8.754 +6SG OXT OXT O OC -1 17.869 -3.054 11.230 +6SG SG SG S S2 0 23.514 -7.105 8.405 +6SG C7 C7 C C 0 24.657 -4.105 5.643 +6SG O1 O1 O O 0 24.265 -2.978 5.303 +6SG C8 C8 C C 0 27.217 -3.017 4.089 +6SG OXS OXS O OC -1 28.087 -3.246 4.959 +6SG C10 C10 C CH2 0 24.546 -8.569 8.486 +6SG C11 C11 C C 0 24.788 -9.235 7.133 +6SG N11 N11 N NH1 0 25.956 -9.873 6.982 +6SG C12 C12 C CH2 0 26.433 -10.391 5.702 +6SG C20 C20 C CR5 -1 27.930 -10.469 5.601 +6SG C21 C21 C CR15 0 28.856 -9.818 6.415 +6SG C22 C22 C CR15 0 30.160 -10.156 5.969 +6SG C23 C23 C CR15 0 30.017 -11.020 4.865 +6SG C24 C24 C CR15 0 28.627 -11.203 4.647 +6SG C30 C30 C CR15 0 28.816 -7.220 4.407 +6SG C31 C31 C CR15 -1 27.887 -7.880 3.572 +6SG C32 C32 C CR15 0 28.611 -8.616 2.609 +6SG C33 C33 C CR15 0 29.989 -8.411 2.848 +6SG C34 C34 C CR15 0 30.115 -7.548 3.959 +6SG H1 H1 H H 0 25.211 -6.346 6.998 +6SG H2 H2 H H 0 23.038 -4.518 10.470 +6SG H3 H3 H H 0 22.840 -3.311 6.912 +6SG H4 H4 H H 0 25.869 -5.510 5.146 +6SG H5 H5 H H 0 26.750 -4.849 3.284 +6SG H6 H6 H H 0 25.565 -3.808 3.141 +6SG H7 H7 H H 0 18.719 -0.216 11.306 +6SG H8 H8 H H 0 20.174 -0.187 11.426 +6SG H H H H 0 19.392 -1.186 12.168 +6SG H10 H10 H H 0 19.589 -1.113 9.411 +6SG H12 H12 H H 0 20.513 -3.471 10.535 +6SG H13 H13 H H 0 21.355 -2.242 11.051 +6SG H14 H14 H H 0 22.381 -1.931 9.127 +6SG H15 H15 H H 0 21.159 -2.413 8.265 +6SG H16 H16 H H 0 21.762 -4.683 8.764 +6SG H19 H19 H H 0 24.125 -9.211 9.086 +6SG H20 H20 H H 0 25.402 -8.318 8.879 +6SG H21 H21 H H 0 26.447 -10.031 7.704 +6SG H23 H23 H H 0 26.055 -11.282 5.569 +6SG H25 H25 H H 0 26.097 -9.820 4.984 +6SG H121 H121 H H 0 28.645 -9.253 7.139 +6SG H122 H122 H H 0 30.971 -9.858 6.342 +6SG H123 H123 H H 0 30.715 -11.406 4.366 +6SG H124 H124 H H 0 28.233 -11.733 3.973 +6SG H30 H30 H H 0 28.606 -6.660 5.134 +6SG H9 H9 H H 0 26.949 -7.837 3.645 +6SG H32 H32 H H 0 28.242 -9.150 1.927 +6SG H33 H33 H H 0 30.698 -8.783 2.354 +6SG H34 H34 H H 0 30.922 -7.245 4.335 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6SG CB1 C(CCN)(SC)(H) +6SG OE1 O(CCHN)(H) +6SG O11 O(CCN) +6SG N1 N(CCHO)(CCC)(H) +6SG CA1 C(CHS)(CNO)(NCH) +6SG N2 N(CCHH)(CCO)(H) +6SG CA2 C(COO)(NCH)(H)2 +6SG O2 O(CCO) +6SG N N(CCCH)(H)3 +6SG CA C(CCHH)(NH3)(COO)(H) +6SG C C(CCHN)(O)2 +6SG O O(CCO) +6SG CB C(CCHH)(CCHN)(H)2 +6SG CG C(CCHH)(CHNO)(H)2 +6SG CD C(CCHH)(NCH)(OH)(H) +6SG OXT O(CCO) +6SG SG S(CCHH)(CCH) +6SG C7 C(CCN)(NCH)(O) +6SG O1 O(CCN) +6SG C8 C(CHHN)(O)2 +6SG OXS O(CCO) +6SG C10 C(CNO)(SC)(H)2 +6SG C11 C(CHHS)(NCH)(O) +6SG N11 N(CC[5a]HH)(CCO)(H) +6SG C12 C(C[5a]C[5a]2)(NCH)(H)2 +6SG C20 C[5a](C[5a]C[5a]H)2(CHHN){2|H<1>} +6SG C21 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +6SG C22 C[5a](C[5a]C[5a]H)2(H){1|C<4>,1|H<1>} +6SG C23 C[5a](C[5a]C[5a]H)2(H){1|C<4>,1|H<1>} +6SG C24 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +6SG C30 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +6SG C31 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +6SG C32 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +6SG C33 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +6SG C34 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +6SG H1 H(CCS) +6SG H2 H(OC) +6SG H3 H(NCC) +6SG H4 H(NCC) +6SG H5 H(CCHN) +6SG H6 H(CCHN) +6SG H7 H(NCHH) +6SG H8 H(NCHH) +6SG H H(NCHH) +6SG H10 H(CCCN) +6SG H12 H(CCCH) +6SG H13 H(CCCH) +6SG H14 H(CCCH) +6SG H15 H(CCCH) +6SG H16 H(CCNO) +6SG H19 H(CCHS) +6SG H20 H(CCHS) +6SG H21 H(NCC) +6SG H23 H(CC[5a]HN) +6SG H25 H(CC[5a]HN) +6SG H121 H(C[5a]C[5a]2) +6SG H122 H(C[5a]C[5a]2) +6SG H123 H(C[5a]C[5a]2) +6SG H124 H(C[5a]C[5a]2) +6SG H30 H(C[5a]C[5a]2) +6SG H9 H(C[5a]C[5a]2) +6SG H32 H(C[5a]C[5a]2) +6SG H33 H(C[5a]C[5a]2) +6SG H34 H(C[5a]C[5a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +6SG C20 FE SINGLE n 2.04 0.02 2.04 0.02 +6SG C21 FE SINGLE n 2.04 0.02 2.04 0.02 +6SG C22 FE SINGLE n 2.04 0.02 2.04 0.02 +6SG C23 FE SINGLE n 2.04 0.02 2.04 0.02 +6SG C24 FE SINGLE n 2.04 0.02 2.04 0.02 +6SG C30 FE SINGLE n 2.04 0.02 2.04 0.02 +6SG C31 FE SINGLE n 2.04 0.02 2.04 0.02 +6SG C32 FE SINGLE n 2.04 0.02 2.04 0.02 +6SG C33 FE SINGLE n 2.04 0.02 2.04 0.02 +6SG C34 FE SINGLE n 2.04 0.02 2.04 0.02 +6SG CB1 CA1 DOUBLE n 1.367 0.0200 1.367 0.0200 +6SG CB1 SG SINGLE n 1.759 0.0194 1.759 0.0194 +6SG OE1 CD SINGLE n 1.418 0.0135 1.418 0.0135 +6SG O11 C11 DOUBLE n 1.238 0.0200 1.238 0.0200 +6SG N1 CA1 SINGLE n 1.339 0.0156 1.339 0.0156 +6SG N1 CD SINGLE n 1.453 0.0127 1.453 0.0127 +6SG CA1 C7 SINGLE n 1.445 0.0200 1.445 0.0200 +6SG N2 C7 SINGLE n 1.338 0.0100 1.338 0.0100 +6SG CA2 C8 SINGLE n 1.521 0.0112 1.521 0.0112 +6SG O2 C8 DOUBLE n 1.251 0.0149 1.251 0.0149 +6SG N CA SINGLE n 1.487 0.0100 1.487 0.0100 +6SG CA CB SINGLE n 1.533 0.0100 1.533 0.0100 +6SG C O DOUBLE n 1.251 0.0183 1.251 0.0183 +6SG C OXT SINGLE n 1.251 0.0183 1.251 0.0183 +6SG CB CG SINGLE n 1.523 0.0173 1.523 0.0173 +6SG CG CD SINGLE n 1.528 0.0100 1.528 0.0100 +6SG SG C10 SINGLE n 1.791 0.0100 1.791 0.0100 +6SG C7 O1 DOUBLE n 1.238 0.0100 1.238 0.0100 +6SG C8 OXS SINGLE n 1.251 0.0149 1.251 0.0149 +6SG C11 N11 SINGLE n 1.331 0.0100 1.331 0.0100 +6SG C12 C20 SINGLE n 1.498 0.0100 1.498 0.0100 +6SG C20 C21 SINGLE y 1.372 0.0163 1.372 0.0163 +6SG C20 C24 SINGLE y 1.372 0.0163 1.372 0.0163 +6SG C21 C22 DOUBLE y 1.423 0.0200 1.423 0.0200 +6SG C22 C23 SINGLE y 1.411 0.0182 1.411 0.0182 +6SG C23 C24 DOUBLE y 1.423 0.0200 1.423 0.0200 +6SG C30 C31 SINGLE y 1.411 0.0182 1.411 0.0182 +6SG C30 C34 DOUBLE y 1.411 0.0182 1.411 0.0182 +6SG C31 C32 SINGLE y 1.411 0.0182 1.411 0.0182 +6SG C32 C33 DOUBLE y 1.411 0.0182 1.411 0.0182 +6SG C33 C34 SINGLE y 1.411 0.0182 1.411 0.0182 +6SG C10 C11 SINGLE n 1.522 0.0104 1.522 0.0104 +6SG CA C SINGLE n 1.538 0.0113 1.538 0.0113 +6SG N11 C12 SINGLE n 1.454 0.0100 1.454 0.0100 +6SG N2 CA2 SINGLE n 1.445 0.0100 1.445 0.0100 +6SG CB1 H1 SINGLE n 1.085 0.0150 0.936 0.0100 +6SG OE1 H2 SINGLE n 0.972 0.0180 0.853 0.0200 +6SG N1 H3 SINGLE n 1.013 0.0120 0.860 0.0200 +6SG N2 H4 SINGLE n 1.013 0.0120 0.868 0.0200 +6SG CA2 H5 SINGLE n 1.092 0.0100 0.980 0.0200 +6SG CA2 H6 SINGLE n 1.092 0.0100 0.980 0.0200 +6SG N H7 SINGLE n 1.018 0.0520 0.902 0.0102 +6SG N H8 SINGLE n 1.018 0.0520 0.902 0.0102 +6SG N H SINGLE n 1.018 0.0520 0.902 0.0102 +6SG CA H10 SINGLE n 1.092 0.0100 0.991 0.0200 +6SG CB H12 SINGLE n 1.092 0.0100 0.981 0.0141 +6SG CB H13 SINGLE n 1.092 0.0100 0.981 0.0141 +6SG CG H14 SINGLE n 1.092 0.0100 0.981 0.0141 +6SG CG H15 SINGLE n 1.092 0.0100 0.981 0.0141 +6SG CD H16 SINGLE n 1.092 0.0100 0.988 0.0199 +6SG C10 H19 SINGLE n 1.092 0.0100 0.974 0.0153 +6SG C10 H20 SINGLE n 1.092 0.0100 0.974 0.0153 +6SG N11 H21 SINGLE n 1.013 0.0120 0.885 0.0200 +6SG C12 H23 SINGLE n 1.092 0.0100 0.977 0.0200 +6SG C12 H25 SINGLE n 1.092 0.0100 0.977 0.0200 +6SG C21 H121 SINGLE n 1.085 0.0150 0.943 0.0157 +6SG C22 H122 SINGLE n 1.085 0.0150 0.941 0.0156 +6SG C23 H123 SINGLE n 1.085 0.0150 0.941 0.0156 +6SG C24 H124 SINGLE n 1.085 0.0150 0.943 0.0157 +6SG C30 H30 SINGLE n 1.085 0.0150 0.941 0.0156 +6SG C31 H9 SINGLE n 1.085 0.0150 0.941 0.0156 +6SG C32 H32 SINGLE n 1.085 0.0150 0.941 0.0156 +6SG C33 H33 SINGLE n 1.085 0.0150 0.941 0.0156 +6SG C34 H34 SINGLE n 1.085 0.0150 0.941 0.0156 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +6SG CA1 CB1 SG 122.314 3.00 +6SG CA1 CB1 H1 119.485 3.00 +6SG SG CB1 H1 118.201 1.67 +6SG CD OE1 H2 110.661 1.50 +6SG CA1 N1 CD 123.165 3.00 +6SG CA1 N1 H3 117.095 3.00 +6SG CD N1 H3 119.739 2.70 +6SG CB1 CA1 N1 116.895 3.00 +6SG CB1 CA1 C7 121.345 3.00 +6SG N1 CA1 C7 121.761 3.00 +6SG C7 N2 CA2 121.186 3.00 +6SG C7 N2 H4 119.509 2.93 +6SG CA2 N2 H4 119.305 1.75 +6SG C8 CA2 N2 112.202 2.35 +6SG C8 CA2 H5 108.821 1.83 +6SG C8 CA2 H6 108.821 1.83 +6SG N2 CA2 H5 109.134 1.50 +6SG N2 CA2 H6 109.134 1.50 +6SG H5 CA2 H6 107.960 1.50 +6SG CA N H7 109.990 3.00 +6SG CA N H8 109.990 3.00 +6SG CA N H 109.990 3.00 +6SG H7 N H8 109.032 3.00 +6SG H7 N H 109.032 3.00 +6SG H8 N H 109.032 3.00 +6SG N CA CB 110.440 2.46 +6SG N CA C 109.258 1.50 +6SG N CA H10 108.387 1.58 +6SG CB CA C 111.059 3.00 +6SG CB CA H10 109.080 2.33 +6SG C CA H10 108.774 1.79 +6SG O C OXT 125.704 1.50 +6SG O C CA 117.148 1.60 +6SG OXT C CA 117.148 1.60 +6SG CA CB CG 114.440 2.63 +6SG CA CB H12 108.677 1.74 +6SG CA CB H13 108.677 1.74 +6SG CG CB H12 108.791 1.50 +6SG CG CB H13 108.791 1.50 +6SG H12 CB H13 107.655 1.50 +6SG CB CG CD 114.558 3.00 +6SG CB CG H14 108.791 1.50 +6SG CB CG H15 108.791 1.50 +6SG CD CG H14 108.552 1.50 +6SG CD CG H15 108.552 1.50 +6SG H14 CG H15 107.693 2.03 +6SG OE1 CD N1 110.997 3.00 +6SG OE1 CD CG 108.842 3.00 +6SG OE1 CD H16 109.229 3.00 +6SG N1 CD CG 111.258 3.00 +6SG N1 CD H16 108.992 1.50 +6SG CG CD H16 108.681 1.50 +6SG CB1 SG C10 102.467 2.61 +6SG CA1 C7 N2 116.736 2.83 +6SG CA1 C7 O1 121.143 1.50 +6SG N2 C7 O1 122.121 1.83 +6SG CA2 C8 O2 117.153 3.00 +6SG CA2 C8 OXS 117.153 3.00 +6SG O2 C8 OXS 125.695 1.50 +6SG SG C10 C11 111.514 3.00 +6SG SG C10 H19 108.722 1.50 +6SG SG C10 H20 108.722 1.50 +6SG C11 C10 H19 109.395 1.50 +6SG C11 C10 H20 109.395 1.50 +6SG H19 C10 H20 108.561 3.00 +6SG O11 C11 N11 122.933 1.64 +6SG O11 C11 C10 121.086 1.50 +6SG N11 C11 C10 115.981 1.50 +6SG C11 N11 C12 122.326 1.50 +6SG C11 N11 H21 118.930 3.00 +6SG C12 N11 H21 118.743 1.50 +6SG C20 C12 N11 111.838 1.59 +6SG C20 C12 H23 109.751 1.50 +6SG C20 C12 H25 109.751 1.50 +6SG N11 C12 H23 108.944 1.50 +6SG N11 C12 H25 108.944 1.50 +6SG H23 C12 H25 107.914 1.50 +6SG C12 C20 C21 126.210 1.50 +6SG C12 C20 C24 126.210 1.50 +6SG C21 C20 C24 107.579 1.50 +6SG C20 C21 C22 108.227 1.50 +6SG C20 C21 H121 125.345 2.86 +6SG C22 C21 H121 126.428 2.30 +6SG C21 C22 C23 107.983 1.50 +6SG C21 C22 H122 126.008 2.30 +6SG C23 C22 H122 126.008 2.30 +6SG C22 C23 C24 107.983 1.50 +6SG C22 C23 H123 126.008 2.30 +6SG C24 C23 H123 126.008 2.30 +6SG C20 C24 C23 108.227 1.50 +6SG C20 C24 H124 125.345 2.86 +6SG C23 C24 H124 126.428 2.30 +6SG C31 C30 C34 108.000 1.50 +6SG C31 C30 H30 126.000 2.30 +6SG C34 C30 H30 126.000 2.30 +6SG C30 C31 C32 108.000 1.50 +6SG C30 C31 H9 126.000 2.30 +6SG C32 C31 H9 126.000 2.30 +6SG C31 C32 C33 108.000 1.50 +6SG C31 C32 H32 126.000 2.30 +6SG C33 C32 H32 126.000 2.30 +6SG C32 C33 C34 108.000 1.50 +6SG C32 C33 H33 126.000 2.30 +6SG C34 C33 H33 126.000 2.30 +6SG C30 C34 C33 108.000 1.50 +6SG C30 C34 H34 126.000 2.30 +6SG C33 C34 H34 126.000 2.30 +6SG C23 FE C24 40.59 0.77 +6SG C23 FE C30 158.82 7.66 +6SG C23 FE C31 158.82 7.66 +6SG C23 FE C32 123.32 5.83 +6SG C23 FE C33 108.26 2.65 +6SG C23 FE C34 123.32 5.83 +6SG C23 FE C20 68.27 0.85 +6SG C23 FE C21 68.27 0.85 +6SG C23 FE C22 40.59 0.77 +6SG C24 FE C30 158.82 7.66 +6SG C24 FE C31 123.32 5.83 +6SG C24 FE C32 108.26 2.65 +6SG C24 FE C33 123.32 5.83 +6SG C24 FE C34 158.82 7.66 +6SG C24 FE C20 40.59 0.77 +6SG C24 FE C21 68.27 0.85 +6SG C24 FE C22 68.27 0.85 +6SG C30 FE C31 40.59 0.77 +6SG C30 FE C32 68.27 0.85 +6SG C30 FE C33 68.27 0.85 +6SG C30 FE C34 40.59 0.77 +6SG C30 FE C20 123.32 5.83 +6SG C30 FE C21 108.26 2.65 +6SG C30 FE C22 123.32 5.83 +6SG C31 FE C32 40.59 0.77 +6SG C31 FE C33 68.27 0.85 +6SG C31 FE C34 68.27 0.85 +6SG C31 FE C20 108.26 2.65 +6SG C31 FE C21 123.32 5.83 +6SG C31 FE C22 158.82 7.66 +6SG C32 FE C33 40.59 0.77 +6SG C32 FE C34 68.27 0.85 +6SG C32 FE C20 123.32 5.83 +6SG C32 FE C21 158.82 7.66 +6SG C32 FE C22 158.82 7.66 +6SG C33 FE C34 40.59 0.77 +6SG C33 FE C20 158.82 7.66 +6SG C33 FE C21 158.82 7.66 +6SG C33 FE C22 123.32 5.83 +6SG C34 FE C20 158.82 7.66 +6SG C34 FE C21 123.32 5.83 +6SG C34 FE C22 108.26 2.65 +6SG C20 FE C21 40.59 0.77 +6SG C20 FE C22 68.27 0.85 +6SG C21 FE C22 40.59 0.77 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +6SG sp2_sp2_1 CA1 CB1 SG C10 180.000 5.0 2 +6SG sp2_sp2_2 N1 CA1 CB1 SG 180.000 5.0 2 +6SG sp3_sp3_1 CA CB CG CD 180.000 10.0 3 +6SG sp3_sp3_2 OE1 CD CG CB 180.000 10.0 3 +6SG sp2_sp3_1 C11 C10 SG CB1 180.000 20.0 3 +6SG sp3_sp3_3 N1 CD OE1 H2 180.000 10.0 3 +6SG sp2_sp3_2 O11 C11 C10 SG 120.000 20.0 6 +6SG sp2_sp2_3 O11 C11 N11 C12 0.000 5.0 2 +6SG sp2_sp3_3 C11 N11 C12 C20 120.000 20.0 6 +6SG sp2_sp3_4 C21 C20 C12 N11 -90.000 20.0 6 +6SG const_0 C12 C20 C21 C22 180.000 0.0 1 +6SG const_1 C12 C20 C24 C23 180.000 0.0 1 +6SG const_2 C20 C21 C22 C23 0.000 0.0 1 +6SG const_3 C21 C22 C23 C24 0.000 0.0 1 +6SG const_4 C22 C23 C24 C20 0.000 0.0 1 +6SG const_5 C34 C30 C31 C32 0.000 0.0 1 +6SG const_6 C31 C30 C34 C33 0.000 0.0 1 +6SG const_7 C30 C31 C32 C33 0.000 0.0 1 +6SG const_8 C31 C32 C33 C34 0.000 0.0 1 +6SG const_9 C32 C33 C34 C30 0.000 0.0 1 +6SG sp2_sp3_5 CA1 N1 CD OE1 0.000 20.0 6 +6SG sp2_sp2_4 CB1 CA1 N1 CD 180.000 5.0 2 +6SG sp2_sp2_5 N2 C7 CA1 CB1 180.000 5.0 2 +6SG sp2_sp2_6 CA1 C7 N2 CA2 180.000 5.0 2 +6SG sp2_sp3_6 C7 N2 CA2 C8 120.000 20.0 6 +6SG sp2_sp3_7 O2 C8 CA2 N2 120.000 20.0 6 +6SG sp3_sp3_4 CB CA N H7 180.000 10.0 3 +6SG sp2_sp3_8 O C CA N 0.000 20.0 6 +6SG sp3_sp3_5 N CA CB CG 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +6SG chir_1 CA N C CB positive +6SG chir_2 CD OE1 N1 CG positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +6SG plan-1 C12 0.020 +6SG plan-1 C20 0.020 +6SG plan-1 C21 0.020 +6SG plan-1 C22 0.020 +6SG plan-1 C23 0.020 +6SG plan-1 C24 0.020 +6SG plan-1 H121 0.020 +6SG plan-1 H122 0.020 +6SG plan-1 H123 0.020 +6SG plan-1 H124 0.020 +6SG plan-2 C30 0.020 +6SG plan-2 C31 0.020 +6SG plan-2 C32 0.020 +6SG plan-2 C33 0.020 +6SG plan-2 C34 0.020 +6SG plan-2 H30 0.020 +6SG plan-2 H32 0.020 +6SG plan-2 H33 0.020 +6SG plan-2 H34 0.020 +6SG plan-2 H9 0.020 +6SG plan-3 CA1 0.020 +6SG plan-3 CB1 0.020 +6SG plan-3 H1 0.020 +6SG plan-3 SG 0.020 +6SG plan-4 CA1 0.020 +6SG plan-4 CD 0.020 +6SG plan-4 H3 0.020 +6SG plan-4 N1 0.020 +6SG plan-5 C7 0.020 +6SG plan-5 CA1 0.020 +6SG plan-5 CB1 0.020 +6SG plan-5 N1 0.020 +6SG plan-6 C7 0.020 +6SG plan-6 CA2 0.020 +6SG plan-6 H4 0.020 +6SG plan-6 N2 0.020 +6SG plan-7 C 0.020 +6SG plan-7 CA 0.020 +6SG plan-7 O 0.020 +6SG plan-7 OXT 0.020 +6SG plan-8 C7 0.020 +6SG plan-8 CA1 0.020 +6SG plan-8 N2 0.020 +6SG plan-8 O1 0.020 +6SG plan-9 C8 0.020 +6SG plan-9 CA2 0.020 +6SG plan-9 O2 0.020 +6SG plan-9 OXS 0.020 +6SG plan-10 C10 0.020 +6SG plan-10 C11 0.020 +6SG plan-10 N11 0.020 +6SG plan-10 O11 0.020 +6SG plan-11 C11 0.020 +6SG plan-11 C12 0.020 +6SG plan-11 H21 0.020 +6SG plan-11 N11 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6SG ring-1 C20 YES +6SG ring-1 C21 YES +6SG ring-1 C22 YES +6SG ring-1 C23 YES +6SG ring-1 C24 YES +6SG ring-2 C30 YES +6SG ring-2 C31 YES +6SG ring-2 C32 YES +6SG ring-2 C33 YES +6SG ring-2 C34 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6SG acedrg 311 'dictionary generator' +6SG 'acedrg_database' 12 'data source' +6SG rdkit 2019.09.1 'Chemoinformatics tool' +6SG servalcat 0.4.93 'optimization tool' +6SG metalCoord 0.1.63 'metal coordination analysis' + +loop_ +_chem_comp_alias.comp_id +_chem_comp_alias.group +_chem_comp_alias.atom_id +_chem_comp_alias.atom_id_standard +6SG peptide H7 H2 +6SG peptide H8 H3 diff --git a/6/6WF.cif b/6/6WF.cif new file mode 100644 index 000000000..79f58164a --- /dev/null +++ b/6/6WF.cif @@ -0,0 +1,370 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +6WF 6WF . NON-POLYMER 40 22 . + +data_comp_6WF +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +6WF FE1 FE1 FE FE 1.00 0.247 -1.894 -0.823 +6WF C13 C13 C CR6 0 -2.134 -0.512 -1.570 +6WF C17 C17 C CR66 0 -4.225 -0.649 -2.906 +6WF C20 C20 C CR16 0 -4.256 2.108 -3.303 +6WF C21 C21 C CR16 0 -3.248 1.545 -2.575 +6WF C22 C22 C CR16 0 -4.234 -2.052 -2.721 +6WF N01 N01 N NH1 0 1.006 0.307 0.195 +6WF C02 C02 C C 0 1.987 -0.405 0.825 +6WF N03 N03 N NR6 0 2.946 0.177 1.589 +6WF C04 C04 C CH2 0 2.878 1.527 2.209 +6WF C05 C05 C CH2 0 3.199 1.523 3.709 +6WF C06 C06 C CH2 0 4.524 0.833 4.010 +6WF C07 C07 C CH2 0 4.605 -0.532 3.334 +6WF C08 C08 C CH2 0 4.273 -0.444 1.842 +6WF S09 S09 S S1 0 1.794 -2.074 0.638 +6WF O11 O11 O OC -1 -1.360 -2.653 -0.782 +6WF C12 C12 C CR6 0 -2.197 -1.966 -1.427 +6WF C14 C14 C C1 0 -1.019 0.211 -0.961 +6WF N15 N15 N N 1 -0.008 -0.387 -0.443 +6WF C16 C16 C CR66 0 -3.183 0.146 -2.342 +6WF C18 C18 C CR16 0 -5.253 -0.027 -3.655 +6WF C19 C19 C CR16 0 -5.266 1.314 -3.848 +6WF C23 C23 C CR16 0 -3.269 -2.685 -2.013 +6WF H20 H20 H H 0 -4.269 3.042 -3.440 +6WF H21 H21 H H 0 -2.583 2.107 -2.221 +6WF H22 H22 H H 0 -4.932 -2.561 -3.102 +6WF H2 H2 H H 0 1.025 1.199 0.142 +6WF H41 H41 H H 0 1.975 1.895 2.088 +6WF H42 H42 H H 0 3.507 2.127 1.746 +6WF H51 H51 H H 0 2.477 1.067 4.193 +6WF H52 H52 H H 0 3.236 2.449 4.033 +6WF H61 H61 H H 0 4.619 0.721 4.978 +6WF H62 H62 H H 0 5.262 1.395 3.699 +6WF H71 H71 H H 0 3.980 -1.150 3.770 +6WF H72 H72 H H 0 5.510 -0.894 3.443 +6WF H81 H81 H H 0 4.969 0.085 1.387 +6WF H82 H82 H H 0 4.298 -1.348 1.459 +6WF H4 H4 H H 0 -1.049 1.143 -0.924 +6WF H18 H18 H H 0 -5.939 -0.558 -4.027 +6WF H19 H19 H H 0 -5.959 1.711 -4.351 +6WF H23 H23 H H 0 -3.304 -3.621 -1.908 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6WF C13 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CHN){2|H<1>,3|C<3>} +6WF C17 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,3|H<1>} +6WF C20 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +6WF C21 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +6WF C22 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|O<1>,3|C<3>} +6WF N01 N(CN[6]S)(NC)(H) +6WF C02 C(N[6]C[6]2)(NHN)(S) +6WF N03 N[6](C[6]C[6]HH)2(CNS){1|C<4>,4|H<1>} +6WF C04 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +6WF C05 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +6WF C06 C[6](C[6]C[6]HH)2(H)2{1|N<3>,4|H<1>} +6WF C07 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +6WF C08 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +6WF S09 S(CN[6]N) +6WF O11 O(C[6a]C[6a]2) +6WF C12 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(O){1|H<1>,2|C<3>} +6WF C14 C(C[6a]C[6a,6a]C[6a])(NN)(H) +6WF N15 N(CC[6a]H)(NCH) +6WF C16 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){1|O<1>,2|C<3>,3|H<1>} +6WF C18 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +6WF C19 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +6WF C23 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(H){3|C<3>} +6WF H20 H(C[6a]C[6a]2) +6WF H21 H(C[6a]C[6a,6a]C[6a]) +6WF H22 H(C[6a]C[6a,6a]C[6a]) +6WF H2 H(NCN) +6WF H41 H(C[6]C[6]N[6]H) +6WF H42 H(C[6]C[6]N[6]H) +6WF H51 H(C[6]C[6]2H) +6WF H52 H(C[6]C[6]2H) +6WF H61 H(C[6]C[6]2H) +6WF H62 H(C[6]C[6]2H) +6WF H71 H(C[6]C[6]2H) +6WF H72 H(C[6]C[6]2H) +6WF H81 H(C[6]C[6]N[6]H) +6WF H82 H(C[6]C[6]N[6]H) +6WF H4 H(CC[6a]N) +6WF H18 H(C[6a]C[6a,6a]C[6a]) +6WF H19 H(C[6a]C[6a]2) +6WF H23 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +6WF S09 FE1 SINGLE n 2.3 0.07 2.3 0.07 +6WF FE1 O11 SINGLE n 1.82 0.04 1.82 0.04 +6WF FE1 N15 SINGLE n 1.96 0.09 1.96 0.09 +6WF C13 C12 SINGLE y 1.446 0.0200 1.446 0.0200 +6WF C13 C16 DOUBLE y 1.448 0.0110 1.448 0.0110 +6WF C17 C22 DOUBLE y 1.415 0.0121 1.415 0.0121 +6WF C17 C16 SINGLE y 1.421 0.0100 1.421 0.0100 +6WF C17 C18 SINGLE y 1.415 0.0100 1.415 0.0100 +6WF C20 C21 DOUBLE y 1.365 0.0115 1.365 0.0115 +6WF C20 C19 SINGLE y 1.402 0.0144 1.402 0.0144 +6WF C21 C16 SINGLE y 1.414 0.0100 1.414 0.0100 +6WF C22 C23 SINGLE y 1.358 0.0112 1.358 0.0112 +6WF N01 C02 SINGLE n 1.352 0.0128 1.352 0.0128 +6WF C02 N03 SINGLE n 1.339 0.0110 1.339 0.0110 +6WF C02 S09 DOUBLE n 1.674 0.0190 1.674 0.0190 +6WF N03 C04 SINGLE n 1.470 0.0112 1.470 0.0112 +6WF N03 C08 SINGLE n 1.470 0.0112 1.470 0.0112 +6WF C04 C05 SINGLE n 1.512 0.0200 1.512 0.0200 +6WF C05 C06 SINGLE n 1.518 0.0113 1.518 0.0113 +6WF C06 C07 SINGLE n 1.518 0.0113 1.518 0.0113 +6WF C07 C08 SINGLE n 1.512 0.0200 1.512 0.0200 +6WF O11 C12 SINGLE n 1.255 0.0200 1.255 0.0200 +6WF C12 C23 DOUBLE y 1.424 0.0147 1.424 0.0147 +6WF C14 N15 DOUBLE n 1.281 0.0100 1.281 0.0100 +6WF C18 C19 DOUBLE y 1.359 0.0134 1.359 0.0134 +6WF N01 N15 SINGLE n 1.379 0.0100 1.379 0.0100 +6WF C13 C14 SINGLE n 1.452 0.0109 1.452 0.0109 +6WF C20 H20 SINGLE n 1.085 0.0150 0.944 0.0200 +6WF C21 H21 SINGLE n 1.085 0.0150 0.944 0.0171 +6WF C22 H22 SINGLE n 1.085 0.0150 0.944 0.0100 +6WF N01 H2 SINGLE n 1.013 0.0120 0.894 0.0200 +6WF C04 H41 SINGLE n 1.092 0.0100 0.984 0.0128 +6WF C04 H42 SINGLE n 1.092 0.0100 0.984 0.0128 +6WF C05 H51 SINGLE n 1.092 0.0100 0.981 0.0137 +6WF C05 H52 SINGLE n 1.092 0.0100 0.981 0.0137 +6WF C06 H61 SINGLE n 1.092 0.0100 0.979 0.0131 +6WF C06 H62 SINGLE n 1.092 0.0100 0.979 0.0131 +6WF C07 H71 SINGLE n 1.092 0.0100 0.981 0.0137 +6WF C07 H72 SINGLE n 1.092 0.0100 0.981 0.0137 +6WF C08 H81 SINGLE n 1.092 0.0100 0.984 0.0128 +6WF C08 H82 SINGLE n 1.092 0.0100 0.984 0.0128 +6WF C14 H4 SINGLE n 1.085 0.0150 0.934 0.0103 +6WF C18 H18 SINGLE n 1.085 0.0150 0.944 0.0200 +6WF C19 H19 SINGLE n 1.085 0.0150 0.944 0.0200 +6WF C23 H23 SINGLE n 1.085 0.0150 0.942 0.0164 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +6WF FE1 S09 C02 109.47 5.0 +6WF FE1 O11 C12 109.47 5.0 +6WF FE1 N15 C14 122.0290 5.0 +6WF FE1 N15 N01 122.0290 5.0 +6WF C12 C13 C16 119.523 1.84 +6WF C12 C13 C14 119.660 3.00 +6WF C16 C13 C14 120.816 2.17 +6WF C22 C17 C16 119.043 1.50 +6WF C22 C17 C18 121.622 1.51 +6WF C16 C17 C18 119.335 1.50 +6WF C21 C20 C19 120.399 1.50 +6WF C21 C20 H20 119.816 1.50 +6WF C19 C20 H20 119.785 1.50 +6WF C20 C21 C16 121.244 1.50 +6WF C20 C21 H21 119.502 1.50 +6WF C16 C21 H21 119.254 1.50 +6WF C17 C22 C23 121.177 1.50 +6WF C17 C22 H22 119.435 1.50 +6WF C23 C22 H22 119.388 1.50 +6WF C02 N01 N15 119.201 2.35 +6WF C02 N01 H2 120.673 3.00 +6WF N15 N01 H2 120.126 3.00 +6WF N01 C02 N03 115.375 3.00 +6WF N01 C02 S09 121.322 3.00 +6WF N03 C02 S09 123.302 3.00 +6WF C02 N03 C04 123.534 3.00 +6WF C02 N03 C08 123.534 3.00 +6WF C04 N03 C08 112.932 2.72 +6WF N03 C04 C05 111.426 3.00 +6WF N03 C04 H41 109.364 1.50 +6WF N03 C04 H42 109.364 1.50 +6WF C05 C04 H41 109.570 1.50 +6WF C05 C04 H42 109.570 1.50 +6WF H41 C04 H42 108.220 1.50 +6WF C04 C05 C06 111.106 1.50 +6WF C04 C05 H51 109.342 1.50 +6WF C04 C05 H52 109.342 1.50 +6WF C06 C05 H51 109.441 1.50 +6WF C06 C05 H52 109.441 1.50 +6WF H51 C05 H52 107.996 1.76 +6WF C05 C06 C07 110.188 1.50 +6WF C05 C06 H61 109.593 1.50 +6WF C05 C06 H62 109.593 1.50 +6WF C07 C06 H61 109.593 1.50 +6WF C07 C06 H62 109.593 1.50 +6WF H61 C06 H62 108.037 1.50 +6WF C06 C07 C08 111.106 1.50 +6WF C06 C07 H71 109.441 1.50 +6WF C06 C07 H72 109.441 1.50 +6WF C08 C07 H71 109.342 1.50 +6WF C08 C07 H72 109.342 1.50 +6WF H71 C07 H72 107.996 1.76 +6WF N03 C08 C07 111.426 3.00 +6WF N03 C08 H81 109.364 1.50 +6WF N03 C08 H82 109.364 1.50 +6WF C07 C08 H81 109.570 1.50 +6WF C07 C08 H82 109.570 1.50 +6WF H81 C08 H82 108.220 1.50 +6WF C13 C12 O11 120.668 3.00 +6WF C13 C12 C23 120.085 1.50 +6WF O11 C12 C23 119.247 2.94 +6WF N15 C14 C13 121.622 3.00 +6WF N15 C14 H4 119.251 1.50 +6WF C13 C14 H4 119.127 1.50 +6WF C14 N15 N01 115.942 2.51 +6WF C13 C16 C17 118.942 1.50 +6WF C13 C16 C21 123.407 1.50 +6WF C17 C16 C21 117.652 1.50 +6WF C17 C18 C19 120.969 1.50 +6WF C17 C18 H18 119.398 1.50 +6WF C19 C18 H18 119.634 1.50 +6WF C20 C19 C18 120.399 1.50 +6WF C20 C19 H19 119.785 1.50 +6WF C18 C19 H19 119.816 1.50 +6WF C22 C23 C12 121.229 1.50 +6WF C22 C23 H23 119.702 1.50 +6WF C12 C23 H23 119.069 1.50 +6WF S09 FE1 O11 120.0 5.0 +6WF S09 FE1 N15 120.0 5.0 +6WF O11 FE1 N15 120.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +6WF const_0 O11 C12 C13 C14 0.000 0.0 1 +6WF sp2_sp2_1 C12 C13 C14 N15 180.000 5.0 2 +6WF const_1 C14 C13 C16 C17 180.000 0.0 1 +6WF sp3_sp3_1 C05 C06 C07 C08 -60.000 10.0 3 +6WF sp3_sp3_2 C06 C07 C08 N03 60.000 10.0 3 +6WF const_2 O11 C12 C23 C22 180.000 0.0 1 +6WF sp2_sp2_2 C13 C14 N15 N01 180.000 5.0 2 +6WF const_3 C17 C18 C19 C20 0.000 0.0 1 +6WF const_4 C13 C16 C17 C22 0.000 0.0 1 +6WF const_5 C22 C17 C18 C19 180.000 0.0 1 +6WF const_6 C16 C17 C22 C23 0.000 0.0 1 +6WF const_7 C18 C19 C20 C21 0.000 0.0 1 +6WF const_8 C19 C20 C21 C16 0.000 0.0 1 +6WF const_9 C13 C16 C21 C20 180.000 0.0 1 +6WF const_10 C17 C22 C23 C12 0.000 0.0 1 +6WF sp2_sp2_3 C02 N01 N15 C14 180.000 5.0 2 +6WF sp2_sp2_4 S09 C02 N01 N15 0.000 5.0 2 +6WF sp2_sp2_5 N01 C02 N03 C04 180.000 5.0 2 +6WF sp2_sp3_1 C02 N03 C08 C07 180.000 20.0 6 +6WF sp2_sp3_2 C02 N03 C04 C05 180.000 20.0 6 +6WF sp3_sp3_3 N03 C04 C05 C06 -60.000 10.0 3 +6WF sp3_sp3_4 C04 C05 C06 C07 60.000 10.0 3 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +6WF plan-7 FE1 0.060 +6WF plan-7 N15 0.060 +6WF plan-7 C14 0.060 +6WF plan-7 N01 0.060 +6WF plan-1 C12 0.020 +6WF plan-1 C13 0.020 +6WF plan-1 C14 0.020 +6WF plan-1 C16 0.020 +6WF plan-1 C17 0.020 +6WF plan-1 C18 0.020 +6WF plan-1 C21 0.020 +6WF plan-1 C22 0.020 +6WF plan-1 C23 0.020 +6WF plan-1 H22 0.020 +6WF plan-1 H23 0.020 +6WF plan-1 O11 0.020 +6WF plan-2 C13 0.020 +6WF plan-2 C16 0.020 +6WF plan-2 C17 0.020 +6WF plan-2 C18 0.020 +6WF plan-2 C19 0.020 +6WF plan-2 C20 0.020 +6WF plan-2 C21 0.020 +6WF plan-2 C22 0.020 +6WF plan-2 H18 0.020 +6WF plan-2 H19 0.020 +6WF plan-2 H20 0.020 +6WF plan-2 H21 0.020 +6WF plan-3 C02 0.020 +6WF plan-3 H2 0.020 +6WF plan-3 N01 0.020 +6WF plan-3 N15 0.020 +6WF plan-4 C02 0.020 +6WF plan-4 N01 0.020 +6WF plan-4 N03 0.020 +6WF plan-4 S09 0.020 +6WF plan-5 C02 0.020 +6WF plan-5 C04 0.020 +6WF plan-5 C08 0.020 +6WF plan-5 N03 0.020 +6WF plan-6 C13 0.020 +6WF plan-6 C14 0.020 +6WF plan-6 H4 0.020 +6WF plan-6 N15 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6WF ring-1 C13 YES +6WF ring-1 C17 YES +6WF ring-1 C22 YES +6WF ring-1 C12 YES +6WF ring-1 C16 YES +6WF ring-1 C23 YES +6WF ring-2 N03 NO +6WF ring-2 C04 NO +6WF ring-2 C05 NO +6WF ring-2 C06 NO +6WF ring-2 C07 NO +6WF ring-2 C08 NO +6WF ring-3 C17 YES +6WF ring-3 C20 YES +6WF ring-3 C21 YES +6WF ring-3 C16 YES +6WF ring-3 C18 YES +6WF ring-3 C19 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6WF acedrg 311 'dictionary generator' +6WF 'acedrg_database' 12 'data source' +6WF rdkit 2019.09.1 'Chemoinformatics tool' +6WF servalcat 0.4.95 'optimization tool' +6WF metalCoord 0.1.63 'metal coordination analysis' diff --git a/6/6WO.cif b/6/6WO.cif index 1441af332..ea2d9b6aa 100644 --- a/6/6WO.cif +++ b/6/6WO.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -6WO 6WO 'OXO-TUNGSTEN(VI) ' NON-POLYMER 2 2 . +6WO 6WO OXO-TUNGSTEN(VI) NON-POLYMER 1 0 . data_comp_6WO loop_ @@ -15,21 +15,12 @@ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -6WO O1 O O 0.000 0.000 0.000 0.000 -6WO W W W 4.000 -1.490 0.000 0.924 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -6WO O1 n/a W START -6WO W O1 . END +_chem_comp_atom.charge +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +6WO W W W 4.00 -5.556 46.769 32.181 +6WO O1 O O -2.00 -4.546 45.430 30.636 loop_ _chem_comp_bond.comp_id @@ -40,4 +31,15 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6WO W O1 double 2.040 0.020 2.040 0.020 +6WO W O1 DOUB 2.28 0.2 2.28 0.2 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6WO acedrg 311 'dictionary generator' +6WO 'acedrg_database' 12 'data source' +6WO rdkit 2019.09.1 'Chemoinformatics tool' +6WO metalCoord 0.1.63 'metal coordination analysis' +6WO servalcat 0.4.93 'optimization tool' diff --git a/6/6ZJ.cif b/6/6ZJ.cif new file mode 100644 index 000000000..214037ee7 --- /dev/null +++ b/6/6ZJ.cif @@ -0,0 +1,301 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +6ZJ 6ZJ "Iron(III) dicitrate" NON-POLYMER 34 26 . + +data_comp_6ZJ +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +6ZJ FE FE FE FE 6.00 0.011 -0.046 -0.104 +6ZJ O11 O11 O OC -1 -0.969 -1.488 -1.282 +6ZJ O12 O12 O O 0 -2.651 -2.782 -0.711 +6ZJ C10 C10 C C 0 -2.188 -1.692 -1.109 +6ZJ O13 O13 O O 0 -2.351 2.821 -0.144 +6ZJ O14 O14 O OC -1 1.262 -0.059 -1.778 +6ZJ C01 C01 C CH2 0 -3.419 0.219 1.087 +6ZJ C02 C02 C C 0 -2.225 -0.409 1.793 +6ZJ O03 O03 O OC -1 -1.112 0.155 1.723 +6ZJ O05 O05 O OC -1 -1.045 1.323 -1.139 +6ZJ C06 C06 C C 0 -2.117 1.663 -0.577 +6ZJ O08 O08 O OC -1 -4.471 1.281 -0.749 +6ZJ C09 C09 C CH2 0 -3.177 -0.568 -1.389 +6ZJ C15 C15 C C 0 2.388 -0.601 -1.635 +6ZJ O17 O17 O OC -1 4.696 -0.219 -1.073 +6ZJ C18 C18 C CH2 0 3.257 1.441 -0.203 +6ZJ C19 C19 C C 0 1.868 2.037 -0.013 +6ZJ O20 O20 O OC -1 1.085 1.507 0.801 +6ZJ O21 O21 O O 0 1.572 3.044 -0.691 +6ZJ C22 C22 C CH2 0 3.348 -1.014 0.667 +6ZJ C23 C23 C C 0 2.041 -1.134 1.435 +6ZJ O24 O24 O OC -1 1.041 -1.575 0.832 +6ZJ O25 O25 O O 0 2.025 -0.785 2.635 +6ZJ O26 O26 O O 0 2.795 -1.574 -2.322 +6ZJ O27 O27 O O 0 -2.416 -1.472 2.421 +6ZJ C1 C1 C CT 0 3.358 -0.068 -0.552 +6ZJ C2 C2 C CT 0 -3.239 0.618 -0.390 +6ZJ H4 H4 H H 0 -3.679 1.018 1.592 +6ZJ H5 H5 H H 0 -4.175 -0.403 1.154 +6ZJ H10 H10 H H 0 -4.070 -0.968 -1.453 +6ZJ H11 H11 H H 0 -2.976 -0.211 -2.279 +6ZJ H15 H15 H H 0 3.770 1.613 0.615 +6ZJ H16 H16 H H 0 3.704 1.952 -0.911 +6ZJ H19 H19 H H 0 3.601 -1.911 0.365 +6ZJ H20 H20 H H 0 4.046 -0.728 1.294 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6ZJ O11 O(CCO) +6ZJ O12 O(CCO) +6ZJ C10 C(CCHH)(O)2 +6ZJ O13 O(CCO) +6ZJ O14 O(CCO) +6ZJ C01 C(CCCO)(COO)(H)2 +6ZJ C02 C(CCHH)(O)2 +6ZJ O03 O(CCO) +6ZJ O05 O(CCO) +6ZJ C06 C(CCCO)(O)2 +6ZJ O08 O(CC3) +6ZJ C09 C(CCCO)(COO)(H)2 +6ZJ C15 C(CCCO)(O)2 +6ZJ O17 O(CC3) +6ZJ C18 C(CCCO)(COO)(H)2 +6ZJ C19 C(CCHH)(O)2 +6ZJ O20 O(CCO) +6ZJ O21 O(CCO) +6ZJ C22 C(CCCO)(COO)(H)2 +6ZJ C23 C(CCHH)(O)2 +6ZJ O24 O(CCO) +6ZJ O25 O(CCO) +6ZJ O26 O(CCO) +6ZJ O27 O(CCO) +6ZJ C1 C(CCHH)2(COO)(O) +6ZJ C2 C(CCHH)2(COO)(O) +6ZJ H4 H(CCCH) +6ZJ H5 H(CCCH) +6ZJ H10 H(CCCH) +6ZJ H11 H(CCCH) +6ZJ H15 H(CCCH) +6ZJ H16 H(CCCH) +6ZJ H19 H(CCCH) +6ZJ H20 H(CCCH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +6ZJ O11 FE SINGLE n 2.04 0.08 2.04 0.08 +6ZJ O14 FE SINGLE n 2.04 0.08 2.04 0.08 +6ZJ O03 FE SINGLE n 2.04 0.08 2.04 0.08 +6ZJ FE O05 SINGLE n 2.04 0.08 2.04 0.08 +6ZJ FE O20 SINGLE n 2.04 0.08 2.04 0.08 +6ZJ FE O24 SINGLE n 2.04 0.08 2.04 0.08 +6ZJ O11 C10 SINGLE n 1.249 0.0161 1.249 0.0161 +6ZJ O12 C10 DOUBLE n 1.249 0.0161 1.249 0.0161 +6ZJ C10 C09 SINGLE n 1.518 0.0135 1.518 0.0135 +6ZJ O13 C06 DOUBLE n 1.253 0.0200 1.253 0.0200 +6ZJ O14 C15 SINGLE n 1.253 0.0200 1.253 0.0200 +6ZJ C01 C02 SINGLE n 1.518 0.0135 1.518 0.0135 +6ZJ C01 C2 SINGLE n 1.524 0.0200 1.524 0.0200 +6ZJ C02 O03 SINGLE n 1.249 0.0161 1.249 0.0161 +6ZJ C02 O27 DOUBLE n 1.249 0.0161 1.249 0.0161 +6ZJ O05 C06 SINGLE n 1.253 0.0200 1.253 0.0200 +6ZJ O08 C2 SINGLE n 1.444 0.0100 1.444 0.0100 +6ZJ C09 C2 SINGLE n 1.524 0.0200 1.524 0.0200 +6ZJ C15 O26 DOUBLE n 1.253 0.0200 1.253 0.0200 +6ZJ O17 C1 SINGLE n 1.444 0.0100 1.444 0.0100 +6ZJ C18 C19 SINGLE n 1.518 0.0135 1.518 0.0135 +6ZJ C18 C1 SINGLE n 1.524 0.0200 1.524 0.0200 +6ZJ C19 O20 SINGLE n 1.249 0.0161 1.249 0.0161 +6ZJ C19 O21 DOUBLE n 1.249 0.0161 1.249 0.0161 +6ZJ C22 C23 SINGLE n 1.518 0.0135 1.518 0.0135 +6ZJ C22 C1 SINGLE n 1.524 0.0200 1.524 0.0200 +6ZJ C23 O24 SINGLE n 1.249 0.0161 1.249 0.0161 +6ZJ C23 O25 DOUBLE n 1.249 0.0161 1.249 0.0161 +6ZJ C15 C1 SINGLE n 1.532 0.0163 1.532 0.0163 +6ZJ C06 C2 SINGLE n 1.532 0.0163 1.532 0.0163 +6ZJ C01 H4 SINGLE n 1.092 0.0100 0.980 0.0132 +6ZJ C01 H5 SINGLE n 1.092 0.0100 0.980 0.0132 +6ZJ C09 H10 SINGLE n 1.092 0.0100 0.980 0.0132 +6ZJ C09 H11 SINGLE n 1.092 0.0100 0.980 0.0132 +6ZJ C18 H15 SINGLE n 1.092 0.0100 0.980 0.0132 +6ZJ C18 H16 SINGLE n 1.092 0.0100 0.980 0.0132 +6ZJ C22 H19 SINGLE n 1.092 0.0100 0.980 0.0132 +6ZJ C22 H20 SINGLE n 1.092 0.0100 0.980 0.0132 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +6ZJ FE O11 C10 109.47 5.0 +6ZJ FE O14 C15 109.47 5.0 +6ZJ FE O03 C02 109.47 5.0 +6ZJ FE O05 C06 109.47 5.0 +6ZJ FE O20 C19 109.47 5.0 +6ZJ FE O24 C23 109.47 5.0 +6ZJ O11 C10 O12 123.732 1.82 +6ZJ O11 C10 C09 118.134 3.00 +6ZJ O12 C10 C09 118.134 3.00 +6ZJ C02 C01 C2 113.903 3.00 +6ZJ C02 C01 H4 108.575 1.59 +6ZJ C02 C01 H5 108.575 1.59 +6ZJ C2 C01 H4 109.127 1.50 +6ZJ C2 C01 H5 109.127 1.50 +6ZJ H4 C01 H5 107.500 2.13 +6ZJ C01 C02 O03 118.134 3.00 +6ZJ C01 C02 O27 118.134 3.00 +6ZJ O03 C02 O27 123.732 1.82 +6ZJ O13 C06 O05 125.438 1.50 +6ZJ O13 C06 C2 117.281 2.77 +6ZJ O05 C06 C2 117.281 2.77 +6ZJ C10 C09 C2 113.903 3.00 +6ZJ C10 C09 H10 108.575 1.59 +6ZJ C10 C09 H11 108.575 1.59 +6ZJ C2 C09 H10 109.127 1.50 +6ZJ C2 C09 H11 109.127 1.50 +6ZJ H10 C09 H11 107.500 2.13 +6ZJ O14 C15 O26 125.438 1.50 +6ZJ O14 C15 C1 117.281 2.77 +6ZJ O26 C15 C1 117.281 2.77 +6ZJ C19 C18 C1 113.903 3.00 +6ZJ C19 C18 H15 108.575 1.59 +6ZJ C19 C18 H16 108.575 1.59 +6ZJ C1 C18 H15 109.127 1.50 +6ZJ C1 C18 H16 109.127 1.50 +6ZJ H15 C18 H16 107.500 2.13 +6ZJ C18 C19 O20 118.134 3.00 +6ZJ C18 C19 O21 118.134 3.00 +6ZJ O20 C19 O21 123.732 1.82 +6ZJ C23 C22 C1 113.903 3.00 +6ZJ C23 C22 H19 108.575 1.59 +6ZJ C23 C22 H20 108.575 1.59 +6ZJ C1 C22 H19 109.127 1.50 +6ZJ C1 C22 H20 109.127 1.50 +6ZJ H19 C22 H20 107.500 2.13 +6ZJ C22 C23 O24 118.134 3.00 +6ZJ C22 C23 O25 118.134 3.00 +6ZJ O24 C23 O25 123.732 1.82 +6ZJ O17 C1 C18 110.075 3.00 +6ZJ O17 C1 C22 110.075 3.00 +6ZJ O17 C1 C15 109.609 3.00 +6ZJ C18 C1 C22 111.740 3.00 +6ZJ C18 C1 C15 111.176 3.00 +6ZJ C22 C1 C15 111.176 3.00 +6ZJ C01 C2 O08 110.075 3.00 +6ZJ C01 C2 C09 111.740 3.00 +6ZJ C01 C2 C06 111.176 3.00 +6ZJ O08 C2 C09 110.075 3.00 +6ZJ O08 C2 C06 109.609 3.00 +6ZJ C09 C2 C06 111.176 3.00 +6ZJ O11 FE O14 90.02 6.12 +6ZJ O11 FE O03 90.02 6.12 +6ZJ O11 FE O05 90.02 6.12 +6ZJ O11 FE O20 180.0 10.18 +6ZJ O11 FE O24 90.02 6.12 +6ZJ O14 FE O03 180.0 10.18 +6ZJ O14 FE O05 90.02 6.12 +6ZJ O14 FE O20 90.02 6.12 +6ZJ O14 FE O24 90.02 6.12 +6ZJ O03 FE O05 90.02 6.12 +6ZJ O03 FE O20 90.02 6.12 +6ZJ O03 FE O24 90.02 6.12 +6ZJ O05 FE O20 90.02 6.12 +6ZJ O05 FE O24 180.0 10.18 +6ZJ O20 FE O24 90.02 6.12 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +6ZJ sp3_sp3_1 C10 C09 C2 C01 60.000 10.0 3 +6ZJ sp2_sp3_1 O14 C15 C1 O17 0.000 20.0 6 +6ZJ sp2_sp3_2 O20 C19 C18 C1 120.000 20.0 6 +6ZJ sp3_sp3_2 O17 C1 C18 C19 60.000 10.0 3 +6ZJ sp2_sp3_3 O24 C23 C22 C1 120.000 20.0 6 +6ZJ sp3_sp3_3 O17 C1 C22 C23 180.000 10.0 3 +6ZJ sp2_sp3_4 O11 C10 C09 C2 120.000 20.0 6 +6ZJ sp3_sp3_4 C02 C01 C2 O08 -60.000 10.0 3 +6ZJ sp2_sp3_5 O03 C02 C01 C2 120.000 20.0 6 +6ZJ sp2_sp3_6 O13 C06 C2 C01 120.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +6ZJ chir_1 C1 O17 C15 C18 both +6ZJ chir_2 C2 O08 C06 C01 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +6ZJ plan-1 C09 0.020 +6ZJ plan-1 C10 0.020 +6ZJ plan-1 O11 0.020 +6ZJ plan-1 O12 0.020 +6ZJ plan-2 C01 0.020 +6ZJ plan-2 C02 0.020 +6ZJ plan-2 O03 0.020 +6ZJ plan-2 O27 0.020 +6ZJ plan-3 C06 0.020 +6ZJ plan-3 C2 0.020 +6ZJ plan-3 O05 0.020 +6ZJ plan-3 O13 0.020 +6ZJ plan-4 C1 0.020 +6ZJ plan-4 C15 0.020 +6ZJ plan-4 O14 0.020 +6ZJ plan-4 O26 0.020 +6ZJ plan-5 C18 0.020 +6ZJ plan-5 C19 0.020 +6ZJ plan-5 O20 0.020 +6ZJ plan-5 O21 0.020 +6ZJ plan-6 C22 0.020 +6ZJ plan-6 C23 0.020 +6ZJ plan-6 O24 0.020 +6ZJ plan-6 O25 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6ZJ acedrg 311 'dictionary generator' +6ZJ 'acedrg_database' 12 'data source' +6ZJ rdkit 2019.09.1 'Chemoinformatics tool' +6ZJ servalcat 0.4.93 'optimization tool' +6ZJ metalCoord 0.1.63 'metal coordination analysis' diff --git a/7/72B.cif b/7/72B.cif new file mode 100644 index 000000000..f860bda9d --- /dev/null +++ b/7/72B.cif @@ -0,0 +1,589 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +72B 72B . NON-POLYMER 69 40 . + +data_comp_72B +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +72B RU RU RU RU 3.00 76.257 30.523 7.635 +72B N1 N1 N NRD5 -1 76.032 30.640 5.489 +72B N2 N2 N NRD6 1 78.001 31.751 7.190 +72B C1 C1 C CH2 0 74.435 33.639 7.864 +72B C2 C2 C CH2 0 76.300 27.223 7.395 +72B C3 C3 C CH2 0 74.943 27.478 7.985 +72B C4 C4 C CH2 0 73.392 29.474 9.460 +72B C5 C5 C CH3 0 72.962 28.306 12.740 +72B S1 S1 S S2 0 74.396 29.215 7.969 +72B S2 S2 S S2 0 76.607 30.489 9.907 +72B S3 S3 S S2 0 77.495 28.592 7.495 +72B F1 F1 F F 0 80.895 33.558 8.318 +72B S4 S4 S SH1 0 74.738 34.448 9.442 +72B O1 O1 O O 0 80.990 34.278 3.186 +72B O2 O2 O O 0 77.717 32.396 0.639 +72B O3 O3 O O 0 73.390 29.460 0.777 +72B N3 N3 N NSP -2 75.175 32.377 7.763 +72B N4 N4 N N31 0 73.186 29.538 11.958 +72B N5 N5 N NR15 0 79.486 33.460 1.646 +72B C6 C6 C CR16 0 80.068 33.280 6.129 +72B C7 C7 C CR66 0 79.096 32.734 5.269 +72B C8 C8 C CR56 0 79.077 32.904 3.847 +72B C9 C9 C CR5 0 79.987 33.635 2.926 +72B C10 C10 C CR5 0 78.340 32.687 1.646 +72B C11 C11 C CR56 0 78.061 32.318 3.061 +72B C12 C12 C CR56 0 77.044 31.557 3.657 +72B C13 C13 C CR56 0 75.879 30.829 3.205 +72B C14 C14 C CR16 0 75.307 30.603 1.954 +72B C15 C15 C CR6 0 74.155 29.836 1.868 +72B C16 C16 C CR16 0 73.576 29.298 3.026 +72B C17 C17 C CR16 0 74.124 29.509 4.268 +72B C18 C18 C CR56 0 75.277 30.275 4.360 +72B C19 C19 C CR56 0 77.071 31.400 5.025 +72B C20 C20 C CR66 0 78.074 31.971 5.849 +72B C21 C21 C CH1 0 74.120 29.421 10.809 +72B C22 C22 C CH2 0 75.170 30.513 11.016 +72B C23 C23 C CH2 0 77.577 28.997 10.293 +72B C24 C24 C CH2 0 78.273 28.360 9.125 +72B C25 C25 C CH3 0 73.741 29.871 -0.549 +72B C26 C26 C CR16 0 78.932 32.279 7.967 +72B C27 C27 C CR6 0 79.984 33.053 7.464 +72B H1 H1 H H 0 73.486 33.455 7.780 +72B H2 H2 H H 0 74.718 34.228 7.146 +72B H3 H3 H H 0 76.685 26.443 7.842 +72B H4 H4 H H 0 76.181 26.986 6.453 +72B H5 H5 H H 0 74.944 27.159 8.908 +72B H6 H6 H H 0 74.289 26.944 7.493 +72B H7 H7 H H 0 72.685 28.793 9.460 +72B H8 H8 H H 0 72.952 30.347 9.372 +72B H9 H9 H H 0 72.341 28.483 13.461 +72B H10 H10 H H 0 73.796 27.995 13.122 +72B H11 H11 H H 0 72.589 27.613 12.176 +72B H12 H12 H HSH1 0 74.044 35.431 9.292 +72B H14 H14 H H 0 72.398 29.852 11.722 +72B H16 H16 H H 0 79.857 33.803 0.925 +72B H17 H17 H H 0 80.761 33.792 5.780 +72B H18 H18 H H 0 75.699 30.965 1.187 +72B H19 H19 H H 0 72.791 28.778 2.949 +72B H20 H20 H H 0 73.727 29.143 5.036 +72B H21 H21 H H 0 74.586 28.552 10.858 +72B H22 H22 H H 0 74.738 31.390 10.923 +72B H23 H23 H H 0 75.509 30.454 11.935 +72B H24 H24 H H 0 78.251 29.231 10.962 +72B H25 H25 H H 0 76.984 28.334 10.697 +72B H26 H26 H H 0 79.184 28.715 9.086 +72B H27 H27 H H 0 78.345 27.400 9.300 +72B H28 H28 H H 0 73.741 30.841 -0.598 +72B H29 H29 H H 0 73.093 29.515 -1.178 +72B H30 H30 H H 0 74.625 29.534 -0.769 +72B H31 H31 H H 0 78.884 32.128 8.895 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +72B N1 N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<2>,4|C<3>} +72B N2 N[6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H){1|F<1>,1|N<2>,3|C<3>} +72B C1 C(SH)(H)2(N) +72B C2 C(CHHS)(SC)(H)2 +72B C3 C(CHHS)(SC)(H)2 +72B C4 C(CCHN)(SC)(H)2 +72B C5 C(NCH)(H)3 +72B S1 S(CCHH)2 +72B S2 S(CCHH)2 +72B S3 S(CCHH)2 +72B F1 F(C[6a]C[6a]2) +72B S4 S(CHHN)(H) +72B O1 O(C[5]C[5,6a]N[5]) +72B O2 O(C[5]C[5,6a]N[5]) +72B O3 O(C[6a]C[6a]2)(CH3) +72B N3 N(CHHS) +72B N4 N(CCCH)(CH3)(H) +72B N5 N[5](C[5]C[5,6a]O)2(H){2|C<3>} +72B C6 C[6a](C[6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]F)(H){1|H<1>,1|N<2>,3|C<3>} +72B C7 C[6a,6a](C[6a,6a]C[5a,6a]N[6a])(C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H){1|F<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>} +72B C8 C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5a,6a]C[5])(C[5]N[5]O){1|N<2>,1|O<1>,2|H<1>,3|C<3>} +72B C9 C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +72B C10 C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +72B C11 C[5,6a](C[5,6a]C[6a,6a]C[5])(C[5a,6a]C[5a,6a]2)(C[5]N[5]O){1|H<1>,1|N<2>,1|O<1>,4|C<3>} +72B C12 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]N[5a])(C[5,6a]C[5,6a]C[5]){1|H<1>,1|N<2>,1|N<3>,1|O<1>,4|C<3>} +72B C13 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|H<1>,1|O<2>,4|C<3>} +72B C14 C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]O)(H){1|H<1>,1|N<2>,3|C<3>} +72B C15 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(OC){1|H<1>,2|C<3>} +72B C16 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} +72B C17 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|O<2>,3|C<3>} +72B C18 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +72B C19 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[6a,6a]C[6a,6a]N[6a])(N[5a]C[5a,6a]){6|C<3>} +72B C20 C[6a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[5,6a]C[6a])(N[6a]C[6a]){2|H<1>,5|C<3>} +72B C21 C(CHHS)2(NCH)(H) +72B C22 C(CCHN)(SC)(H)2 +72B C23 C(CHHS)(SC)(H)2 +72B C24 C(CHHS)(SC)(H)2 +72B C25 C(OC[6a])(H)3 +72B C26 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]F)(H){1|H<1>,2|C<3>} +72B C27 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(F){2|C<3>} +72B H1 H(CHNS) +72B H2 H(CHNS) +72B H3 H(CCHS) +72B H4 H(CCHS) +72B H5 H(CCHS) +72B H6 H(CCHS) +72B H7 H(CCHS) +72B H8 H(CCHS) +72B H9 H(CHHN) +72B H10 H(CHHN) +72B H11 H(CHHN) +72B H12 H(SC) +72B H14 H(NCC) +72B H16 H(N[5]C[5]2) +72B H17 H(C[6a]C[6a,6a]C[6a]) +72B H18 H(C[6a]C[5a,6a]C[6a]) +72B H19 H(C[6a]C[6a]2) +72B H20 H(C[6a]C[5a,6a]C[6a]) +72B H21 H(CCCN) +72B H22 H(CCHS) +72B H23 H(CCHS) +72B H24 H(CCHS) +72B H25 H(CCHS) +72B H26 H(CCHS) +72B H27 H(CCHS) +72B H28 H(CHHO) +72B H29 H(CHHO) +72B H30 H(CHHO) +72B H31 H(C[6a]C[6a]N[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +72B N1 RU SINGLE n 2.15 0.03 2.15 0.03 +72B N2 RU SINGLE n 2.15 0.03 2.15 0.03 +72B S3 RU SINGLE n 2.3 0.01 2.3 0.01 +72B RU S1 SINGLE n 2.3 0.01 2.3 0.01 +72B RU N3 SINGLE n 2.15 0.03 2.15 0.03 +72B RU S2 SINGLE n 2.3 0.01 2.3 0.01 +72B O3 C25 SINGLE n 1.424 0.0142 1.424 0.0142 +72B O2 C10 DOUBLE n 1.220 0.0100 1.220 0.0100 +72B O3 C15 SINGLE n 1.377 0.0100 1.377 0.0100 +72B N5 C10 SINGLE n 1.382 0.0147 1.382 0.0147 +72B N5 C9 SINGLE n 1.386 0.0106 1.386 0.0106 +72B C10 C11 SINGLE n 1.483 0.0172 1.483 0.0172 +72B C14 C15 DOUBLE y 1.380 0.0100 1.380 0.0100 +72B C15 C16 SINGLE y 1.402 0.0105 1.402 0.0105 +72B C13 C14 SINGLE y 1.389 0.0200 1.389 0.0200 +72B O1 C9 DOUBLE n 1.219 0.0100 1.219 0.0100 +72B C8 C9 SINGLE n 1.486 0.0129 1.486 0.0129 +72B C16 C17 DOUBLE y 1.375 0.0100 1.375 0.0100 +72B C11 C12 SINGLE y 1.398 0.0100 1.398 0.0100 +72B C8 C11 DOUBLE y 1.401 0.0200 1.401 0.0200 +72B C12 C13 SINGLE y 1.443 0.0100 1.443 0.0100 +72B C13 C18 DOUBLE y 1.416 0.0120 1.416 0.0120 +72B C12 C19 DOUBLE y 1.376 0.0100 1.376 0.0100 +72B C7 C8 SINGLE y 1.426 0.0181 1.426 0.0181 +72B C17 C18 SINGLE y 1.388 0.0100 1.388 0.0100 +72B N1 C18 SINGLE y 1.409 0.0187 1.409 0.0187 +72B N1 C19 SINGLE y 1.371 0.0100 1.371 0.0100 +72B C19 C20 SINGLE y 1.426 0.0134 1.426 0.0134 +72B C7 C20 DOUBLE y 1.406 0.0111 1.406 0.0111 +72B C6 C7 SINGLE y 1.410 0.0100 1.410 0.0100 +72B N2 C20 SINGLE y 1.360 0.0100 1.360 0.0100 +72B C6 C27 DOUBLE y 1.357 0.0100 1.357 0.0100 +72B N2 C26 DOUBLE y 1.320 0.0108 1.320 0.0108 +72B C26 C27 SINGLE y 1.397 0.0135 1.397 0.0135 +72B F1 C27 SINGLE n 1.347 0.0112 1.347 0.0112 +72B C2 S3 SINGLE n 1.814 0.0200 1.814 0.0200 +72B C2 C3 SINGLE n 1.494 0.0200 1.494 0.0200 +72B S3 C24 SINGLE n 1.814 0.0200 1.814 0.0200 +72B C3 S1 SINGLE n 1.814 0.0200 1.814 0.0200 +72B C4 S1 SINGLE n 1.812 0.0138 1.812 0.0138 +72B C1 N3 SINGLE n 1.467 0.0200 1.467 0.0200 +72B C1 S4 SINGLE n 1.799 0.0200 1.799 0.0200 +72B C23 C24 SINGLE n 1.494 0.0200 1.494 0.0200 +72B C4 C21 SINGLE n 1.521 0.0152 1.521 0.0152 +72B S2 C23 SINGLE n 1.814 0.0200 1.814 0.0200 +72B S2 C22 SINGLE n 1.812 0.0138 1.812 0.0138 +72B C21 C22 SINGLE n 1.521 0.0152 1.521 0.0152 +72B N4 C21 SINGLE n 1.473 0.0113 1.473 0.0113 +72B C5 N4 SINGLE n 1.464 0.0154 1.464 0.0154 +72B C1 H1 SINGLE n 1.092 0.0100 0.971 0.0165 +72B C1 H2 SINGLE n 1.092 0.0100 0.971 0.0165 +72B C2 H3 SINGLE n 1.092 0.0100 0.978 0.0200 +72B C2 H4 SINGLE n 1.092 0.0100 0.978 0.0200 +72B C3 H5 SINGLE n 1.092 0.0100 0.978 0.0200 +72B C3 H6 SINGLE n 1.092 0.0100 0.978 0.0200 +72B C4 H7 SINGLE n 1.092 0.0100 0.981 0.0174 +72B C4 H8 SINGLE n 1.092 0.0100 0.981 0.0174 +72B C5 H9 SINGLE n 1.092 0.0100 0.968 0.0100 +72B C5 H10 SINGLE n 1.092 0.0100 0.968 0.0100 +72B C5 H11 SINGLE n 1.092 0.0100 0.968 0.0100 +72B S4 H12 SINGLE n 1.338 0.0100 1.212 0.0200 +72B N4 H14 SINGLE n 1.018 0.0520 0.874 0.0200 +72B N5 H16 SINGLE n 1.013 0.0120 0.881 0.0200 +72B C6 H17 SINGLE n 1.085 0.0150 0.930 0.0100 +72B C14 H18 SINGLE n 1.085 0.0150 0.939 0.0173 +72B C16 H19 SINGLE n 1.085 0.0150 0.945 0.0140 +72B C17 H20 SINGLE n 1.085 0.0150 0.941 0.0169 +72B C21 H21 SINGLE n 1.092 0.0100 0.986 0.0200 +72B C22 H22 SINGLE n 1.092 0.0100 0.981 0.0174 +72B C22 H23 SINGLE n 1.092 0.0100 0.981 0.0174 +72B C23 H24 SINGLE n 1.092 0.0100 0.978 0.0200 +72B C23 H25 SINGLE n 1.092 0.0100 0.978 0.0200 +72B C24 H26 SINGLE n 1.092 0.0100 0.978 0.0200 +72B C24 H27 SINGLE n 1.092 0.0100 0.978 0.0200 +72B C25 H28 SINGLE n 1.092 0.0100 0.971 0.0159 +72B C25 H29 SINGLE n 1.092 0.0100 0.971 0.0159 +72B C25 H30 SINGLE n 1.092 0.0100 0.971 0.0159 +72B C26 H31 SINGLE n 1.085 0.0150 0.943 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +72B RU N1 C18 127.0355 5.0 +72B RU N1 C19 127.0355 5.0 +72B RU N2 C20 121.2860 5.0 +72B RU N2 C26 121.2860 5.0 +72B RU S3 C2 109.47 5.0 +72B RU S3 C24 109.47 5.0 +72B RU S1 C3 109.47 5.0 +72B RU S1 C4 109.47 5.0 +72B RU N3 C1 180.00 5.0 +72B RU S2 C23 109.47 5.0 +72B RU S2 C22 109.47 5.0 +72B C18 N1 C19 105.929 1.50 +72B C20 N2 C26 117.428 1.50 +72B N3 C1 S4 111.127 2.34 +72B N3 C1 H1 108.598 3.00 +72B N3 C1 H2 108.598 3.00 +72B S4 C1 H1 108.757 3.00 +72B S4 C1 H2 108.757 3.00 +72B H1 C1 H2 109.481 2.11 +72B S3 C2 C3 113.910 3.00 +72B S3 C2 H3 108.614 1.50 +72B S3 C2 H4 108.614 1.50 +72B C3 C2 H3 109.010 3.00 +72B C3 C2 H4 109.010 3.00 +72B H3 C2 H4 108.004 3.00 +72B C2 C3 S1 113.910 3.00 +72B C2 C3 H5 109.010 3.00 +72B C2 C3 H6 109.010 3.00 +72B S1 C3 H5 108.614 1.50 +72B S1 C3 H6 108.614 1.50 +72B H5 C3 H6 108.004 3.00 +72B S1 C4 C21 114.696 3.00 +72B S1 C4 H7 108.158 1.50 +72B S1 C4 H8 108.158 1.50 +72B C21 C4 H7 109.317 1.50 +72B C21 C4 H8 109.317 1.50 +72B H7 C4 H8 107.737 1.50 +72B N4 C5 H9 110.041 1.50 +72B N4 C5 H10 110.041 1.50 +72B N4 C5 H11 110.041 1.50 +72B H9 C5 H10 109.325 3.00 +72B H9 C5 H11 109.325 3.00 +72B H10 C5 H11 109.325 3.00 +72B C3 S1 C4 102.047 3.00 +72B C23 S2 C22 102.047 3.00 +72B C2 S3 C24 102.179 2.56 +72B C1 S4 H12 99.186 3.00 +72B C25 O3 C15 117.328 1.50 +72B C21 N4 C5 113.792 1.50 +72B C21 N4 H14 109.362 3.00 +72B C5 N4 H14 108.386 3.00 +72B C10 N5 C9 111.136 1.50 +72B C10 N5 H16 124.685 1.50 +72B C9 N5 H16 124.179 3.00 +72B C7 C6 C27 120.420 1.50 +72B C7 C6 H17 119.400 1.50 +72B C27 C6 H17 120.180 1.50 +72B C8 C7 C20 117.689 1.50 +72B C8 C7 C6 123.076 1.50 +72B C20 C7 C6 119.235 2.14 +72B C9 C8 C11 107.887 2.09 +72B C9 C8 C7 131.416 1.50 +72B C11 C8 C7 120.697 3.00 +72B N5 C9 O1 124.604 1.50 +72B N5 C9 C8 106.743 1.50 +72B O1 C9 C8 128.654 1.50 +72B O2 C10 N5 125.320 2.97 +72B O2 C10 C11 128.332 1.50 +72B N5 C10 C11 106.348 1.50 +72B C10 C11 C12 131.668 1.50 +72B C10 C11 C8 107.887 2.09 +72B C12 C11 C8 120.445 1.92 +72B C11 C12 C13 132.204 3.00 +72B C11 C12 C19 120.121 3.00 +72B C13 C12 C19 107.675 3.00 +72B C14 C13 C12 132.585 1.94 +72B C14 C13 C18 119.794 1.50 +72B C12 C13 C18 107.621 3.00 +72B C15 C14 C13 118.822 1.50 +72B C15 C14 H18 120.650 1.50 +72B C13 C14 H18 120.528 1.50 +72B O3 C15 C14 122.854 3.00 +72B O3 C15 C16 116.073 3.00 +72B C14 C15 C16 121.074 1.50 +72B C15 C16 C17 121.180 1.50 +72B C15 C16 H19 119.342 1.50 +72B C17 C16 H19 119.477 1.50 +72B C16 C17 C18 118.435 1.50 +72B C16 C17 H20 120.787 1.50 +72B C18 C17 H20 120.778 1.50 +72B C13 C18 C17 120.695 1.50 +72B C13 C18 N1 109.982 3.00 +72B C17 C18 N1 129.322 1.53 +72B C12 C19 N1 108.793 2.03 +72B C12 C19 C20 121.638 1.50 +72B N1 C19 C20 129.570 3.00 +72B C19 C20 C7 119.410 1.96 +72B C19 C20 N2 119.303 1.59 +72B C7 C20 N2 121.287 1.50 +72B C4 C21 C22 111.929 3.00 +72B C4 C21 N4 109.110 3.00 +72B C4 C21 H21 107.978 1.53 +72B C22 C21 N4 109.110 3.00 +72B C22 C21 H21 107.978 1.53 +72B N4 C21 H21 108.404 1.71 +72B S2 C22 C21 114.696 3.00 +72B S2 C22 H22 108.158 1.50 +72B S2 C22 H23 108.158 1.50 +72B C21 C22 H22 109.317 1.50 +72B C21 C22 H23 109.317 1.50 +72B H22 C22 H23 107.737 1.50 +72B C24 C23 S2 113.910 3.00 +72B C24 C23 H24 109.010 3.00 +72B C24 C23 H25 109.010 3.00 +72B S2 C23 H24 108.614 1.50 +72B S2 C23 H25 108.614 1.50 +72B H24 C23 H25 108.004 3.00 +72B S3 C24 C23 113.910 3.00 +72B S3 C24 H26 108.614 1.50 +72B S3 C24 H27 108.614 1.50 +72B C23 C24 H26 109.010 3.00 +72B C23 C24 H27 109.010 3.00 +72B H26 C24 H27 108.004 3.00 +72B O3 C25 H28 109.437 1.50 +72B O3 C25 H29 109.437 1.50 +72B O3 C25 H30 109.437 1.50 +72B H28 C25 H29 109.501 1.55 +72B H28 C25 H30 109.501 1.55 +72B H29 C25 H30 109.501 1.55 +72B N2 C26 C27 122.067 1.50 +72B N2 C26 H31 118.703 1.50 +72B C27 C26 H31 119.230 1.50 +72B C6 C27 C26 119.563 1.50 +72B C6 C27 F1 121.263 1.50 +72B C26 C27 F1 119.174 1.50 +72B S1 RU S3 88.25 0.52 +72B S1 RU N1 92.28 2.78 +72B S1 RU S2 88.25 0.52 +72B S1 RU N3 92.28 2.78 +72B S1 RU N2 176.53 1.74 +72B S3 RU N1 92.28 2.78 +72B S3 RU S2 88.25 0.52 +72B S3 RU N3 176.53 1.74 +72B S3 RU N2 92.28 2.78 +72B N1 RU S2 176.53 1.74 +72B N1 RU N3 87.22 4.47 +72B N1 RU N2 87.22 4.47 +72B S2 RU N3 92.28 2.78 +72B S2 RU N2 92.28 2.78 +72B N3 RU N2 87.22 4.47 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +72B const_0 C13 C18 N1 C19 0.000 0.0 1 +72B const_1 C12 C19 N1 C18 0.000 0.0 1 +72B sp2_sp2_1 C14 C15 O3 C25 180.000 5.0 2 +72B sp2_sp3_1 H28 C25 O3 C15 -60.000 20.0 3 +72B sp3_sp3_1 C4 C21 N4 C5 180.000 10.0 3 +72B sp2_sp2_2 O1 C9 N5 C10 180.000 5.0 1 +72B sp2_sp2_3 O2 C10 N5 C9 180.000 5.0 1 +72B const_2 C27 C6 C7 C8 180.000 0.0 1 +72B const_3 F1 C27 C6 C7 180.000 0.0 1 +72B const_4 C20 C7 C8 C9 180.000 0.0 1 +72B const_5 C19 C20 C7 C8 0.000 0.0 1 +72B const_6 C19 C20 N2 C26 180.000 0.0 1 +72B const_7 C27 C26 N2 C20 0.000 0.0 1 +72B sp2_sp2_4 C11 C8 C9 O1 180.000 5.0 1 +72B const_8 C10 C11 C8 C9 0.000 0.0 1 +72B sp2_sp2_5 O2 C10 C11 C12 0.000 5.0 1 +72B const_9 C10 C11 C12 C13 0.000 0.0 1 +72B const_10 C11 C12 C13 C14 0.000 0.0 1 +72B const_11 C11 C12 C19 N1 180.000 0.0 1 +72B const_12 C12 C13 C14 C15 180.000 0.0 1 +72B const_13 C14 C13 C18 C17 0.000 0.0 1 +72B const_14 C13 C14 C15 O3 180.000 0.0 1 +72B const_15 O3 C15 C16 C17 180.000 0.0 1 +72B const_16 C15 C16 C17 C18 0.000 0.0 1 +72B const_17 C16 C17 C18 C13 0.000 0.0 1 +72B sp3_sp3_2 N3 C1 S4 H12 180.000 10.0 3 +72B const_18 C12 C19 C20 C7 0.000 0.0 1 +72B sp3_sp3_3 C4 C21 C22 S2 180.000 10.0 3 +72B sp3_sp3_4 S2 C23 C24 S3 180.000 10.0 3 +72B const_19 N2 C26 C27 F1 180.000 0.0 1 +72B sp3_sp3_5 S3 C2 C3 S1 180.000 10.0 3 +72B sp3_sp3_6 C3 C2 S3 C24 180.000 10.0 3 +72B sp3_sp3_7 C2 C3 S1 C4 180.000 10.0 3 +72B sp3_sp3_8 C22 C21 C4 S1 60.000 10.0 3 +72B sp3_sp3_9 C21 C4 S1 C3 180.000 10.0 3 +72B sp3_sp3_10 H9 C5 N4 C21 180.000 10.0 3 +72B sp3_sp3_11 C21 C22 S2 C23 180.000 10.0 3 +72B sp3_sp3_12 C24 C23 S2 C22 180.000 10.0 3 +72B sp3_sp3_13 C23 C24 S3 C2 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +72B chir_1 N4 C21 C5 H14 both +72B chir_2 C21 N4 C4 C22 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +72B plan-8 RU 0.060 +72B plan-8 N1 0.060 +72B plan-8 C18 0.060 +72B plan-8 C19 0.060 +72B plan-9 RU 0.060 +72B plan-9 N2 0.060 +72B plan-9 C20 0.060 +72B plan-9 C26 0.060 +72B plan-1 C11 0.020 +72B plan-1 C12 0.020 +72B plan-1 C13 0.020 +72B plan-1 C14 0.020 +72B plan-1 C17 0.020 +72B plan-1 C18 0.020 +72B plan-1 C19 0.020 +72B plan-1 C20 0.020 +72B plan-1 N1 0.020 +72B plan-2 C19 0.020 +72B plan-2 C20 0.020 +72B plan-2 C26 0.020 +72B plan-2 C27 0.020 +72B plan-2 C6 0.020 +72B plan-2 C7 0.020 +72B plan-2 C8 0.020 +72B plan-2 F1 0.020 +72B plan-2 H17 0.020 +72B plan-2 H31 0.020 +72B plan-2 N2 0.020 +72B plan-3 C10 0.020 +72B plan-3 C11 0.020 +72B plan-3 C12 0.020 +72B plan-3 C13 0.020 +72B plan-3 C19 0.020 +72B plan-3 C20 0.020 +72B plan-3 C6 0.020 +72B plan-3 C7 0.020 +72B plan-3 C8 0.020 +72B plan-3 C9 0.020 +72B plan-3 N1 0.020 +72B plan-3 N2 0.020 +72B plan-4 C12 0.020 +72B plan-4 C13 0.020 +72B plan-4 C14 0.020 +72B plan-4 C15 0.020 +72B plan-4 C16 0.020 +72B plan-4 C17 0.020 +72B plan-4 C18 0.020 +72B plan-4 H18 0.020 +72B plan-4 H19 0.020 +72B plan-4 H20 0.020 +72B plan-4 N1 0.020 +72B plan-4 O3 0.020 +72B plan-5 C10 0.020 +72B plan-5 C9 0.020 +72B plan-5 H16 0.020 +72B plan-5 N5 0.020 +72B plan-6 C8 0.020 +72B plan-6 C9 0.020 +72B plan-6 N5 0.020 +72B plan-6 O1 0.020 +72B plan-7 C10 0.020 +72B plan-7 C11 0.020 +72B plan-7 N5 0.020 +72B plan-7 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +72B ring-1 N1 YES +72B ring-1 C12 YES +72B ring-1 C13 YES +72B ring-1 C18 YES +72B ring-1 C19 YES +72B ring-2 N5 NO +72B ring-2 C8 NO +72B ring-2 C9 NO +72B ring-2 C10 NO +72B ring-2 C11 NO +72B ring-3 N2 YES +72B ring-3 C6 YES +72B ring-3 C7 YES +72B ring-3 C20 YES +72B ring-3 C26 YES +72B ring-3 C27 YES +72B ring-4 C7 YES +72B ring-4 C8 YES +72B ring-4 C11 YES +72B ring-4 C12 YES +72B ring-4 C19 YES +72B ring-4 C20 YES +72B ring-5 C13 YES +72B ring-5 C14 YES +72B ring-5 C15 YES +72B ring-5 C16 YES +72B ring-5 C17 YES +72B ring-5 C18 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +72B acedrg 311 'dictionary generator' +72B 'acedrg_database' 12 'data source' +72B rdkit 2019.09.1 'Chemoinformatics tool' +72B servalcat 0.4.93 'optimization tool' +72B metalCoord 0.1.63 'metal coordination analysis' diff --git a/7/72I.cif b/7/72I.cif new file mode 100644 index 000000000..4e64ca942 --- /dev/null +++ b/7/72I.cif @@ -0,0 +1,66 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +72I 72I tetraiodomercurate(2-) NON-POLYMER 4 0 . + +data_comp_72I +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +72I HG1 HG1 HG HG -2.00 9.587 11.666 14.728 +72I I1 I1 I I -1.00 11.357 13.828 14.434 +72I I2 I2 I I -1.00 10.866 9.593 16.130 +72I I3 I3 I I -1.00 8.810 10.740 12.191 +72I I4 I4 I I -1.00 7.317 12.501 16.157 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +72I I3 HG1 SING 2.81 0.12 2.81 0.12 +72I I1 HG1 SING 2.81 0.12 2.81 0.12 +72I HG1 I2 SING 2.81 0.12 2.81 0.12 +72I HG1 I4 SING 2.81 0.12 2.81 0.12 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +72I acedrg 311 'dictionary generator' +72I 'acedrg_database' 12 'data source' +72I rdkit 2019.09.1 'Chemoinformatics tool' +72I metalCoord 0.1.63 'metal coordination analysis' +72I servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +72I I3 HG1 I1 108.87 9.04 +72I I3 HG1 I2 108.87 9.04 +72I I3 HG1 I4 108.87 9.04 +72I I1 HG1 I2 108.87 9.04 +72I I1 HG1 I4 108.87 9.04 +72I I2 HG1 I4 108.87 9.04 diff --git a/7/73M.cif b/7/73M.cif index 58324a32d..bb0950c0c 100644 --- a/7/73M.cif +++ b/7/73M.cif @@ -7,28 +7,29 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -73M 73M 'bis(azanyl)-chloranyl-oxidanyl-plati' NON-POLYMER 10 5 . +73M 73M bis(azanyl)-chloranyl-oxidanyl-platinum NON-POLYMER 9 4 . data_comp_73M loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -73M CL1 CL CL 0.000 0.009 0.010 -0.001 -73M PT1 PT PT 0.000 -2.351 -0.005 -0.011 -73M O2 O OH1 0.000 -3.020 0.755 -1.735 -73M H5 H H 0.000 -2.743 1.667 -1.897 -73M N2 N NT2 0.000 -3.037 -1.970 0.190 -73M H4 H H 0.000 -3.550 -2.088 1.050 -73M H3 H H 0.000 -2.761 -2.532 -0.602 -73M N1 N NT2 0.000 -3.068 1.140 1.583 -73M H2 H H 0.000 -3.684 0.598 2.170 -73M H1 H H 0.000 -2.701 2.079 1.549 +73M PT1 PT1 PT PT 4.00 38.157 -17.963 -0.835 +73M N1 N1 N N -1 38.003 -17.480 -2.770 +73M N2 N2 N N -1 36.431 -18.967 -0.948 +73M O2 O2 O O -1 38.311 -18.446 1.100 +73M CL1 CL1 CL CL -1 40.142 -16.809 -0.705 +73M H1 H1 H H 0 37.267 -16.991 -2.896 +73M H2 H2 H H 0 38.709 -16.992 -3.012 +73M H3 H3 H H 0 35.824 -18.468 -1.372 +73M H4 H4 H H 0 36.553 -19.717 -1.414 +73M H5 H5 H H 0 37.527 -18.637 1.413 loop_ _chem_comp_tree.comp_id @@ -37,34 +38,49 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type 73M CL1 n/a PT1 START -73M PT1 CL1 N1 . -73M O2 PT1 H5 . -73M H5 O2 . . -73M N2 PT1 H3 . -73M H4 N2 . . -73M H3 N2 . . -73M N1 PT1 H1 . -73M H2 N1 . . -73M H1 N1 . END +73M PT1 CL1 N1 . +73M O2 PT1 H5 . +73M H5 O2 . . +73M N2 PT1 H3 . +73M H4 N2 . . +73M H3 N2 . . +73M N1 PT1 H1 . +73M H2 N1 . . +73M H1 N1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +73M N1 N(H)2 +73M N2 N(H)2 +73M O2 O(H) +73M CL1 Cl +73M H1 H(NH) +73M H2 H(NH) +73M H3 H(NH) +73M H4 H(NH) +73M H5 H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -73M N1 PT1 single 2.090 0.020 2.090 0.020 -73M N2 PT1 single 2.090 0.020 2.090 0.020 -73M PT1 CL1 single 2.361 0.020 2.361 0.020 -73M O2 PT1 single 1.999 0.020 1.999 0.020 -73M H1 N1 single 1.036 0.016 0.914 0.007 -73M H2 N1 single 1.036 0.016 0.914 0.007 -73M H3 N2 single 1.036 0.016 0.914 0.007 -73M H4 N2 single 1.036 0.016 0.914 0.007 -73M H5 O2 single 0.970 0.012 0.839 0.014 +73M N1 PT1 SINGLE n 2.0 0.03 2.0 0.03 +73M PT1 N2 SINGLE n 2.0 0.03 2.0 0.03 +73M PT1 CL1 SINGLE n 2.3 0.02 2.3 0.02 +73M PT1 O2 SINGLE n 2.0 0.03 2.0 0.03 +73M N1 H1 SINGLE n 1.013 0.0120 0.892 0.0200 +73M N1 H2 SINGLE n 1.013 0.0120 0.892 0.0200 +73M N2 H3 SINGLE n 1.013 0.0120 0.892 0.0200 +73M N2 H4 SINGLE n 1.013 0.0120 0.892 0.0200 +73M O2 H5 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -73,40 +89,27 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -73M CL1 PT1 O2 109.459 3.000 -73M CL1 PT1 N2 109.455 3.000 -73M CL1 PT1 N1 109.450 3.000 -73M O2 PT1 N2 109.496 3.000 -73M O2 PT1 N1 109.492 3.000 -73M N2 PT1 N1 109.475 3.000 -73M PT1 O2 H5 114.062 3.000 -73M PT1 N2 H4 111.026 3.000 -73M PT1 N2 H3 110.984 3.000 -73M H4 N2 H3 110.972 3.000 -73M PT1 N1 H2 110.996 3.000 -73M PT1 N1 H1 111.053 3.000 -73M H2 N1 H1 110.977 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -73M var_1 CL1 PT1 O2 H5 -60.042 20.000 3 -73M var_2 CL1 PT1 N2 H3 -63.978 20.000 3 -73M var_3 CL1 PT1 N1 H1 56.074 20.000 3 +73M PT1 N1 H1 109.47 5.0 +73M PT1 N1 H2 109.47 5.0 +73M PT1 N2 H3 109.47 5.0 +73M PT1 N2 H4 109.47 5.0 +73M PT1 O2 H5 109.47 5.0 +73M H1 N1 H2 108.363 3.00 +73M H3 N2 H4 108.363 3.00 +73M N1 PT1 N2 90.0 5.0 +73M N1 PT1 CL1 90.0 5.0 +73M N1 PT1 O2 180.0 5.0 +73M N2 PT1 CL1 180.0 5.0 +73M N2 PT1 O2 90.0 5.0 +73M CL1 PT1 O2 90.0 5.0 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -73M chir_01 PT1 CL1 O2 N2 both +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +73M acedrg 311 'dictionary generator' +73M 'acedrg_database' 12 'data source' +73M rdkit 2019.09.1 'Chemoinformatics tool' +73M servalcat 0.4.93 'optimization tool' +73M metalCoord 0.1.63 'metal coordination analysis' diff --git a/7/76R.cif b/7/76R.cif new file mode 100644 index 000000000..106361895 --- /dev/null +++ b/7/76R.cif @@ -0,0 +1,639 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +76R 76R . NON-POLYMER 80 48 . + +data_comp_76R +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +76R MN MN MN MN 2.00 -3.166 -24.220 49.585 +76R O2D O2D O OC -1 2.067 -29.772 52.946 +76R CGD CGD C C 0 1.498 -29.099 52.061 +76R O1D O1D O O 0 2.093 -28.336 51.271 +76R CBD CBD C CH2 0 -0.019 -29.216 51.936 +76R CAD CAD C CH2 0 -0.814 -28.216 52.772 +76R C3D C3D C CR5 0 -1.026 -26.874 52.115 +76R C2D C2D C CR5 0 -0.262 -25.757 52.279 +76R CMD CMD C CH3 0 0.959 -25.650 53.158 +76R C4D C4D C CR5 0 -2.031 -26.552 51.223 +76R CHA CHA C C1 0 -3.041 -27.395 50.769 +76R ND ND N NRD5 1 -1.911 -25.250 50.840 +76R C1D C1D C CR5 0 -0.806 -24.772 51.486 +76R CHD CHD C C1 0 -0.356 -23.461 51.337 +76R NB NB N NRD5 1 -4.491 -23.157 48.436 +76R C4B C4B C CR5 0 -4.413 -21.835 48.114 +76R C3B C3B C CR5 0 -5.494 -21.478 47.330 +76R O2B O2B O O 0 -8.681 -18.706 46.897 +76R CGB CGB C C 0 -8.022 -19.314 47.766 +76R O1B O1B O OC -1 -8.530 -20.032 48.653 +76R CBB CBB C CH2 0 -6.503 -19.170 47.745 +76R CAB CAB C CH2 0 -5.780 -20.103 46.777 +76R C2B C2B C CR5 0 -6.259 -22.596 47.168 +76R CMB CMB C CH3 0 -7.550 -22.670 46.391 +76R C1B C1B C CR5 0 -5.636 -23.617 47.849 +76R CHB CHB C C1 0 -6.059 -24.942 47.957 +76R NC NC N NRD5 -1 -2.066 -22.522 49.893 +76R C4C C4C C CR5 0 -0.910 -22.411 50.608 +76R C3C C3C C CR5 0 -0.401 -21.132 50.484 +76R CAC CAC C CH2 0 0.861 -20.603 51.117 +76R CBC CBC C CH2 0 0.668 -20.058 52.530 +76R CGC CGC C C 0 1.823 -19.202 53.042 +76R O2C O2C O O 0 2.826 -19.787 53.503 +76R O1C O1C O OC -1 1.708 -17.960 52.975 +76R C2C C2C C CR5 0 -1.264 -20.434 49.693 +76R CMC CMC C CH3 0 -1.113 -18.991 49.282 +76R C1C C1C C CR5 0 -2.275 -21.294 49.334 +76R CHC CHC C C1 0 -3.372 -21.005 48.526 +76R NA NA N NRD5 -1 -4.356 -25.875 49.410 +76R C1A C1A C CR5 0 -4.116 -27.112 49.929 +76R C4A C4A C CR5 0 -5.481 -26.006 48.648 +76R C3A C3A C CR5 0 -5.929 -27.305 48.686 +76R CMA CMA C CH3 0 -7.137 -27.868 47.981 +76R C2A C2A C CR5 0 -5.078 -28.001 49.491 +76R CAA CAA C CH2 0 -5.163 -29.469 49.828 +76R CBA CBA C CH2 0 -4.339 -30.363 48.906 +76R CGA CGA C C 0 -4.245 -31.819 49.352 +76R O1A O1A O OC -1 -3.416 -32.106 50.242 +76R O2A O2A O O 0 -4.999 -32.651 48.805 +76R HBD1 HBD1 H H 0 -0.283 -30.127 52.200 +76R HBD2 HBD2 H H 0 -0.264 -29.102 50.989 +76R HAD1 HAD1 H H 0 -0.361 -28.099 53.635 +76R HAD2 HAD2 H H 0 -1.687 -28.613 52.983 +76R HMD3 HMD3 H H 0 0.809 -26.119 53.994 +76R HMD1 HMD1 H H 0 1.150 -24.722 53.359 +76R HMD2 HMD2 H H 0 1.722 -26.042 52.703 +76R HHA HHA H H 0 -2.979 -28.292 51.059 +76R HHD HHD H H 0 0.446 -23.254 51.791 +76R HBB2 HBB2 H H 0 -6.282 -18.239 47.508 +76R HBB1 HBB1 H H 0 -6.162 -19.331 48.655 +76R HAB2 HAB2 H H 0 -6.311 -20.176 45.955 +76R HAB1 HAB1 H H 0 -4.935 -19.680 46.510 +76R HMB1 HMB1 H H 0 -7.742 -23.587 46.144 +76R HMB2 HMB2 H H 0 -7.481 -22.144 45.579 +76R HMB3 HMB3 H H 0 -8.277 -22.327 46.936 +76R HHB HHB H H 0 -6.865 -25.147 47.509 +76R HAC1 HAC1 H H 0 1.242 -19.893 50.556 +76R HAC2 HAC2 H H 0 1.536 -21.316 51.146 +76R HBC1 HBC1 H H 0 0.542 -20.815 53.147 +76R HBC2 HBC2 H H 0 -0.155 -19.518 52.551 +76R HMC3 HMC3 H H 0 -0.639 -18.495 49.968 +76R HMC1 HMC1 H H 0 -1.986 -18.586 49.160 +76R HMC2 HMC2 H H 0 -0.617 -18.941 48.449 +76R HHC HHC H H 0 -3.418 -20.116 48.207 +76R HMA1 HMA1 H H 0 -6.996 -28.805 47.771 +76R HMA2 HMA2 H H 0 -7.292 -27.389 47.152 +76R HMA3 HMA3 H H 0 -7.917 -27.781 48.552 +76R HAA2 HAA2 H H 0 -4.862 -29.610 50.753 +76R HAA1 HAA1 H H 0 -6.099 -29.764 49.798 +76R HBA2 HBA2 H H 0 -4.734 -30.336 48.004 +76R HBA1 HBA1 H H 0 -3.428 -29.995 48.840 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +76R O2D O(CCO) +76R CGD C(CCHH)(O)2 +76R O1D O(CCO) +76R CBD C(CC[5a]HH)(COO)(H)2 +76R CAD C(C[5a]C[5a]2)(CCHH)(H)2 +76R C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +76R C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +76R CMD C(C[5a]C[5a]2)(H)3 +76R C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +76R CHA C(C[5a]C[5a]N[5a])2(H) +76R ND N[5a](C[5a]C[5a]C)2{2|C<4>} +76R C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +76R CHD C(C[5a]C[5a]N[5a])2(H) +76R NB N[5a](C[5a]C[5a]C)2{2|C<4>} +76R C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +76R C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +76R O2B O(CCO) +76R CGB C(CCHH)(O)2 +76R O1B O(CCO) +76R CBB C(CC[5a]HH)(COO)(H)2 +76R CAB C(C[5a]C[5a]2)(CCHH)(H)2 +76R C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +76R CMB C(C[5a]C[5a]2)(H)3 +76R C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +76R CHB C(C[5a]C[5a]N[5a])2(H) +76R NC N[5a](C[5a]C[5a]C)2{2|C<4>} +76R C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +76R C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +76R CAC C(C[5a]C[5a]2)(CCHH)(H)2 +76R CBC C(CC[5a]HH)(COO)(H)2 +76R CGC C(CCHH)(O)2 +76R O2C O(CCO) +76R O1C O(CCO) +76R C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +76R CMC C(C[5a]C[5a]2)(H)3 +76R C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +76R CHC C(C[5a]C[5a]N[5a])2(H) +76R NA N[5a](C[5a]C[5a]C)2{2|C<4>} +76R C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +76R C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +76R C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +76R CMA C(C[5a]C[5a]2)(H)3 +76R C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +76R CAA C(C[5a]C[5a]2)(CCHH)(H)2 +76R CBA C(CC[5a]HH)(COO)(H)2 +76R CGA C(CCHH)(O)2 +76R O1A O(CCO) +76R O2A O(CCO) +76R HBD1 H(CCCH) +76R HBD2 H(CCCH) +76R HAD1 H(CC[5a]CH) +76R HAD2 H(CC[5a]CH) +76R HMD3 H(CC[5a]HH) +76R HMD1 H(CC[5a]HH) +76R HMD2 H(CC[5a]HH) +76R HHA H(CC[5a]2) +76R HHD H(CC[5a]2) +76R HBB2 H(CCCH) +76R HBB1 H(CCCH) +76R HAB2 H(CC[5a]CH) +76R HAB1 H(CC[5a]CH) +76R HMB1 H(CC[5a]HH) +76R HMB2 H(CC[5a]HH) +76R HMB3 H(CC[5a]HH) +76R HHB H(CC[5a]2) +76R HAC1 H(CC[5a]CH) +76R HAC2 H(CC[5a]CH) +76R HBC1 H(CCCH) +76R HBC2 H(CCCH) +76R HMC3 H(CC[5a]HH) +76R HMC1 H(CC[5a]HH) +76R HMC2 H(CC[5a]HH) +76R HHC H(CC[5a]2) +76R HMA1 H(CC[5a]HH) +76R HMA2 H(CC[5a]HH) +76R HMA3 H(CC[5a]HH) +76R HAA2 H(CC[5a]CH) +76R HAA1 H(CC[5a]CH) +76R HBA2 H(CCCH) +76R HBA1 H(CCCH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +76R NB MN SINGLE n 1.86 0.05 1.86 0.05 +76R NA MN SINGLE n 1.86 0.05 1.86 0.05 +76R MN NC SINGLE n 1.86 0.05 1.86 0.05 +76R MN ND SINGLE n 1.86 0.05 1.86 0.05 +76R C2B CMB SINGLE n 1.501 0.0106 1.501 0.0106 +76R C3B C2B DOUBLE y 1.361 0.0149 1.361 0.0149 +76R C2B C1B SINGLE y 1.361 0.0165 1.361 0.0165 +76R C3B CAB SINGLE n 1.502 0.0100 1.502 0.0100 +76R CBB CAB SINGLE n 1.526 0.0100 1.526 0.0100 +76R O2B CGB DOUBLE n 1.249 0.0161 1.249 0.0161 +76R C4B C3B SINGLE y 1.374 0.0147 1.374 0.0147 +76R C1B CHB SINGLE n 1.393 0.0200 1.393 0.0200 +76R CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +76R NB C1B DOUBLE y 1.350 0.0200 1.350 0.0200 +76R C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +76R NB C4B SINGLE y 1.350 0.0200 1.350 0.0200 +76R C4B CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +76R C4A C3A SINGLE y 1.361 0.0165 1.361 0.0165 +76R NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +76R C3A C2A DOUBLE y 1.361 0.0149 1.361 0.0149 +76R CGB CBB SINGLE n 1.526 0.0100 1.526 0.0100 +76R CGB O1B SINGLE n 1.249 0.0161 1.249 0.0161 +76R C1C CHC SINGLE n 1.393 0.0200 1.393 0.0200 +76R CGA O2A DOUBLE n 1.249 0.0161 1.249 0.0161 +76R C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +76R CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +76R CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +76R C2C C1C DOUBLE y 1.361 0.0165 1.361 0.0165 +76R NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +76R NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +76R C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +76R C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +76R CGA O1A SINGLE n 1.249 0.0161 1.249 0.0161 +76R C3C C2C SINGLE y 1.361 0.0149 1.361 0.0149 +76R NC C4C SINGLE y 1.350 0.0200 1.350 0.0200 +76R CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +76R C4C C3C DOUBLE y 1.374 0.0147 1.374 0.0147 +76R C3C CAC SINGLE n 1.502 0.0100 1.502 0.0100 +76R CHD C4C SINGLE n 1.393 0.0200 1.393 0.0200 +76R CAC CBC SINGLE n 1.526 0.0100 1.526 0.0100 +76R C4D ND DOUBLE y 1.350 0.0200 1.350 0.0200 +76R ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +76R C4D CHA SINGLE n 1.393 0.0200 1.393 0.0200 +76R C1D CHD DOUBLE n 1.393 0.0200 1.393 0.0200 +76R CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +76R C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +76R C2D C1D SINGLE y 1.361 0.0165 1.361 0.0165 +76R CGD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +76R CBD CAD SINGLE n 1.526 0.0100 1.526 0.0100 +76R O2D CGD SINGLE n 1.249 0.0161 1.249 0.0161 +76R CBC CGC SINGLE n 1.526 0.0100 1.526 0.0100 +76R C3D C2D DOUBLE y 1.361 0.0149 1.361 0.0149 +76R CAD C3D SINGLE n 1.502 0.0100 1.502 0.0100 +76R C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +76R CGC O2C DOUBLE n 1.249 0.0161 1.249 0.0161 +76R CGC O1C SINGLE n 1.249 0.0161 1.249 0.0161 +76R CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +76R CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 +76R CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +76R CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +76R CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +76R CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +76R CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +76R CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +76R CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +76R CBB HBB2 SINGLE n 1.092 0.0100 0.985 0.0125 +76R CBB HBB1 SINGLE n 1.092 0.0100 0.985 0.0125 +76R CAB HAB2 SINGLE n 1.092 0.0100 0.983 0.0149 +76R CAB HAB1 SINGLE n 1.092 0.0100 0.983 0.0149 +76R CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +76R CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +76R CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +76R CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +76R CAC HAC1 SINGLE n 1.092 0.0100 0.983 0.0149 +76R CAC HAC2 SINGLE n 1.092 0.0100 0.983 0.0149 +76R CBC HBC1 SINGLE n 1.092 0.0100 0.985 0.0125 +76R CBC HBC2 SINGLE n 1.092 0.0100 0.985 0.0125 +76R CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +76R CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +76R CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +76R CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +76R CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +76R CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +76R CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +76R CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +76R CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +76R CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +76R CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +76R MN NB C1B 127.3755 5.0 +76R MN NB C4B 127.3755 5.0 +76R MN NA C4A 127.3755 5.0 +76R MN NA C1A 127.3755 5.0 +76R MN NC C1C 127.3755 5.0 +76R MN NC C4C 127.3755 5.0 +76R MN ND C4D 127.3755 5.0 +76R MN ND C1D 127.3755 5.0 +76R O1D CGD CBD 117.968 3.00 +76R O1D CGD O2D 124.063 1.82 +76R CBD CGD O2D 117.968 3.00 +76R CGD CBD CAD 114.716 3.00 +76R CGD CBD HBD1 108.586 1.50 +76R CGD CBD HBD2 108.586 1.50 +76R CAD CBD HBD1 108.790 1.50 +76R CAD CBD HBD2 108.790 1.50 +76R HBD1 CBD HBD2 107.505 1.50 +76R CBD CAD C3D 113.932 3.00 +76R CBD CAD HAD1 108.631 1.50 +76R CBD CAD HAD2 108.631 1.50 +76R C3D CAD HAD1 109.001 1.50 +76R C3D CAD HAD2 109.001 1.50 +76R HAD1 CAD HAD2 107.419 2.31 +76R C4D C3D C2D 108.632 3.00 +76R C4D C3D CAD 125.377 3.00 +76R C2D C3D CAD 125.990 1.50 +76R C1D C2D C3D 108.632 3.00 +76R C1D C2D CMD 126.624 1.50 +76R C3D C2D CMD 124.744 3.00 +76R C2D CMD HMD3 109.572 1.50 +76R C2D CMD HMD1 109.572 1.50 +76R C2D CMD HMD2 109.572 1.50 +76R HMD3 CMD HMD1 109.322 1.87 +76R HMD3 CMD HMD2 109.322 1.87 +76R HMD1 CMD HMD2 109.322 1.87 +76R ND C4D CHA 122.751 3.00 +76R ND C4D C3D 108.743 1.50 +76R CHA C4D C3D 128.506 3.00 +76R C1A CHA C4D 124.237 3.00 +76R C1A CHA HHA 117.882 3.00 +76R C4D CHA HHA 117.882 3.00 +76R C4D ND C1D 105.249 3.00 +76R ND C1D CHD 122.751 3.00 +76R ND C1D C2D 108.743 1.50 +76R CHD C1D C2D 128.506 3.00 +76R C4C CHD C1D 124.237 3.00 +76R C4C CHD HHD 117.882 3.00 +76R C1D CHD HHD 117.882 3.00 +76R C1B NB C4B 105.249 3.00 +76R C3B C4B NB 108.743 1.50 +76R C3B C4B CHC 128.506 3.00 +76R NB C4B CHC 122.751 3.00 +76R C2B C3B CAB 125.990 1.50 +76R C2B C3B C4B 108.632 3.00 +76R CAB C3B C4B 125.377 3.00 +76R O2B CGB CBB 117.968 3.00 +76R O2B CGB O1B 124.063 1.82 +76R CBB CGB O1B 117.968 3.00 +76R CAB CBB CGB 114.716 3.00 +76R CAB CBB HBB2 108.790 1.50 +76R CAB CBB HBB1 108.790 1.50 +76R CGB CBB HBB2 108.586 1.50 +76R CGB CBB HBB1 108.586 1.50 +76R HBB2 CBB HBB1 107.505 1.50 +76R C3B CAB CBB 113.932 3.00 +76R C3B CAB HAB2 109.001 1.50 +76R C3B CAB HAB1 109.001 1.50 +76R CBB CAB HAB2 108.631 1.50 +76R CBB CAB HAB1 108.631 1.50 +76R HAB2 CAB HAB1 107.419 2.31 +76R CMB C2B C3B 124.744 3.00 +76R CMB C2B C1B 126.624 1.50 +76R C3B C2B C1B 108.632 3.00 +76R C2B CMB HMB1 109.572 1.50 +76R C2B CMB HMB2 109.572 1.50 +76R C2B CMB HMB3 109.572 1.50 +76R HMB1 CMB HMB2 109.322 1.87 +76R HMB1 CMB HMB3 109.322 1.87 +76R HMB2 CMB HMB3 109.322 1.87 +76R C2B C1B CHB 128.506 3.00 +76R C2B C1B NB 108.743 1.50 +76R CHB C1B NB 122.751 3.00 +76R C1B CHB C4A 124.237 3.00 +76R C1B CHB HHB 117.882 3.00 +76R C4A CHB HHB 117.882 3.00 +76R C1C NC C4C 105.249 3.00 +76R NC C4C C3C 108.743 1.50 +76R NC C4C CHD 122.751 3.00 +76R C3C C4C CHD 128.506 3.00 +76R C2C C3C C4C 108.632 3.00 +76R C2C C3C CAC 125.990 1.50 +76R C4C C3C CAC 125.377 3.00 +76R C3C CAC CBC 113.932 3.00 +76R C3C CAC HAC1 109.001 1.50 +76R C3C CAC HAC2 109.001 1.50 +76R CBC CAC HAC1 108.631 1.50 +76R CBC CAC HAC2 108.631 1.50 +76R HAC1 CAC HAC2 107.419 2.31 +76R CAC CBC CGC 114.716 3.00 +76R CAC CBC HBC1 108.790 1.50 +76R CAC CBC HBC2 108.790 1.50 +76R CGC CBC HBC1 108.586 1.50 +76R CGC CBC HBC2 108.586 1.50 +76R HBC1 CBC HBC2 107.505 1.50 +76R CBC CGC O2C 117.968 3.00 +76R CBC CGC O1C 117.968 3.00 +76R O2C CGC O1C 124.063 1.82 +76R CMC C2C C1C 126.624 1.50 +76R CMC C2C C3C 124.744 3.00 +76R C1C C2C C3C 108.632 3.00 +76R C2C CMC HMC3 109.572 1.50 +76R C2C CMC HMC1 109.572 1.50 +76R C2C CMC HMC2 109.572 1.50 +76R HMC3 CMC HMC1 109.322 1.87 +76R HMC3 CMC HMC2 109.322 1.87 +76R HMC1 CMC HMC2 109.322 1.87 +76R CHC C1C C2C 128.506 3.00 +76R CHC C1C NC 122.751 3.00 +76R C2C C1C NC 108.743 1.50 +76R C4B CHC C1C 124.237 3.00 +76R C4B CHC HHC 117.882 3.00 +76R C1C CHC HHC 117.882 3.00 +76R C4A NA C1A 105.249 3.00 +76R NA C1A C2A 108.743 1.50 +76R NA C1A CHA 122.751 3.00 +76R C2A C1A CHA 128.506 3.00 +76R CHB C4A C3A 128.506 3.00 +76R CHB C4A NA 122.751 3.00 +76R C3A C4A NA 108.743 1.50 +76R CMA C3A C4A 126.624 1.50 +76R CMA C3A C2A 124.744 3.00 +76R C4A C3A C2A 108.632 3.00 +76R C3A CMA HMA1 109.572 1.50 +76R C3A CMA HMA2 109.572 1.50 +76R C3A CMA HMA3 109.572 1.50 +76R HMA1 CMA HMA2 109.322 1.87 +76R HMA1 CMA HMA3 109.322 1.87 +76R HMA2 CMA HMA3 109.322 1.87 +76R C3A C2A CAA 125.990 1.50 +76R C3A C2A C1A 108.632 3.00 +76R CAA C2A C1A 125.377 3.00 +76R CBA CAA C2A 113.932 3.00 +76R CBA CAA HAA2 108.631 1.50 +76R CBA CAA HAA1 108.631 1.50 +76R C2A CAA HAA2 109.001 1.50 +76R C2A CAA HAA1 109.001 1.50 +76R HAA2 CAA HAA1 107.419 2.31 +76R CGA CBA CAA 114.716 3.00 +76R CGA CBA HBA2 108.586 1.50 +76R CGA CBA HBA1 108.586 1.50 +76R CAA CBA HBA2 108.790 1.50 +76R CAA CBA HBA1 108.790 1.50 +76R HBA2 CBA HBA1 107.505 1.50 +76R O2A CGA CBA 117.968 3.00 +76R O2A CGA O1A 124.063 1.82 +76R CBA CGA O1A 117.968 3.00 +76R NB MN NA 86.94 6.01 +76R NB MN ND 151.07 13.81 +76R NB MN NC 86.94 6.01 +76R NA MN ND 86.94 6.01 +76R NA MN NC 151.07 13.81 +76R ND MN NC 86.94 6.01 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +76R const_0 CHD C1D ND C4D 180.000 0.0 1 +76R sp2_sp2_1 ND C1D CHD C4C 0.000 5.0 2 +76R sp2_sp2_2 NC C4C CHD C1D 0.000 5.0 2 +76R const_1 CHC C4B NB C1B 180.000 0.0 1 +76R const_2 CHB C1B NB C4B 180.000 0.0 1 +76R const_3 CAB C3B C4B CHC 0.000 0.0 1 +76R sp2_sp2_3 C3B C4B CHC C1C 180.000 5.0 2 +76R sp2_sp3_1 C2B C3B CAB CBB -90.000 20.0 6 +76R const_4 CMB C2B C3B CAB 0.000 0.0 1 +76R sp2_sp3_2 O2B CGB CBB CAB 120.000 20.0 6 +76R sp3_sp3_1 C3B CAB CBB CGB 180.000 10.0 3 +76R sp2_sp3_3 O1D CGD CBD CAD 120.000 20.0 6 +76R sp2_sp3_4 C3B C2B CMB HMB1 150.000 20.0 6 +76R const_5 CHB C1B C2B CMB 0.000 0.0 1 +76R sp2_sp2_4 C2B C1B CHB C4A 180.000 5.0 2 +76R sp2_sp2_5 C3A C4A CHB C1B 180.000 5.0 2 +76R const_6 CHD C4C NC C1C 180.000 0.0 1 +76R const_7 CHC C1C NC C4C 180.000 0.0 1 +76R const_8 CAC C3C C4C CHD 0.000 0.0 1 +76R sp2_sp3_5 C2C C3C CAC CBC -90.000 20.0 6 +76R const_9 CMC C2C C3C CAC 0.000 0.0 1 +76R sp3_sp3_2 C3C CAC CBC CGC 180.000 10.0 3 +76R sp2_sp3_6 O2C CGC CBC CAC 120.000 20.0 6 +76R sp2_sp3_7 C1C C2C CMC HMC3 150.000 20.0 6 +76R const_10 CHC C1C C2C CMC 0.000 0.0 1 +76R sp2_sp2_6 C2C C1C CHC C4B 180.000 5.0 2 +76R const_11 CHA C1A NA C4A 180.000 0.0 1 +76R const_12 CHB C4A NA C1A 180.000 0.0 1 +76R const_13 CHA C1A C2A CAA 0.000 0.0 1 +76R const_14 CMA C3A C4A CHB 0.000 0.0 1 +76R sp3_sp3_3 C3D CAD CBD CGD 180.000 10.0 3 +76R sp2_sp3_8 C4A C3A CMA HMA1 150.000 20.0 6 +76R const_15 CAA C2A C3A CMA 0.000 0.0 1 +76R sp2_sp3_9 C3A C2A CAA CBA -90.000 20.0 6 +76R sp3_sp3_4 C2A CAA CBA CGA 180.000 10.0 3 +76R sp2_sp3_10 O2A CGA CBA CAA 120.000 20.0 6 +76R sp2_sp3_11 C4D C3D CAD CBD -90.000 20.0 6 +76R const_16 CMD C2D C3D CAD 0.000 0.0 1 +76R const_17 CAD C3D C4D CHA 0.000 0.0 1 +76R const_18 CHD C1D C2D CMD 0.000 0.0 1 +76R sp2_sp3_12 C1D C2D CMD HMD3 150.000 20.0 6 +76R const_19 CHA C4D ND C1D 180.000 0.0 1 +76R sp2_sp2_7 ND C4D CHA C1A 0.000 5.0 2 +76R sp2_sp2_8 NA C1A CHA C4D 0.000 5.0 2 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +76R plan-13 MN 0.060 +76R plan-13 NB 0.060 +76R plan-13 C1B 0.060 +76R plan-13 C4B 0.060 +76R plan-14 MN 0.060 +76R plan-14 NA 0.060 +76R plan-14 C4A 0.060 +76R plan-14 C1A 0.060 +76R plan-15 MN 0.060 +76R plan-15 NC 0.060 +76R plan-15 C1C 0.060 +76R plan-15 C4C 0.060 +76R plan-16 MN 0.060 +76R plan-16 ND 0.060 +76R plan-16 C4D 0.060 +76R plan-16 C1D 0.060 +76R plan-1 C1D 0.020 +76R plan-1 C2D 0.020 +76R plan-1 C3D 0.020 +76R plan-1 C4D 0.020 +76R plan-1 CAD 0.020 +76R plan-1 CHA 0.020 +76R plan-1 CHD 0.020 +76R plan-1 CMD 0.020 +76R plan-1 ND 0.020 +76R plan-2 C1B 0.020 +76R plan-2 C2B 0.020 +76R plan-2 C3B 0.020 +76R plan-2 C4B 0.020 +76R plan-2 CAB 0.020 +76R plan-2 CHB 0.020 +76R plan-2 CHC 0.020 +76R plan-2 CMB 0.020 +76R plan-2 NB 0.020 +76R plan-3 C1C 0.020 +76R plan-3 C2C 0.020 +76R plan-3 C3C 0.020 +76R plan-3 C4C 0.020 +76R plan-3 CAC 0.020 +76R plan-3 CHC 0.020 +76R plan-3 CHD 0.020 +76R plan-3 CMC 0.020 +76R plan-3 NC 0.020 +76R plan-4 C1A 0.020 +76R plan-4 C2A 0.020 +76R plan-4 C3A 0.020 +76R plan-4 C4A 0.020 +76R plan-4 CAA 0.020 +76R plan-4 CHA 0.020 +76R plan-4 CHB 0.020 +76R plan-4 CMA 0.020 +76R plan-4 NA 0.020 +76R plan-5 CBD 0.020 +76R plan-5 CGD 0.020 +76R plan-5 O1D 0.020 +76R plan-5 O2D 0.020 +76R plan-6 C1A 0.020 +76R plan-6 C4D 0.020 +76R plan-6 CHA 0.020 +76R plan-6 HHA 0.020 +76R plan-7 C1D 0.020 +76R plan-7 C4C 0.020 +76R plan-7 CHD 0.020 +76R plan-7 HHD 0.020 +76R plan-8 CBB 0.020 +76R plan-8 CGB 0.020 +76R plan-8 O1B 0.020 +76R plan-8 O2B 0.020 +76R plan-9 C1B 0.020 +76R plan-9 C4A 0.020 +76R plan-9 CHB 0.020 +76R plan-9 HHB 0.020 +76R plan-10 CBC 0.020 +76R plan-10 CGC 0.020 +76R plan-10 O1C 0.020 +76R plan-10 O2C 0.020 +76R plan-11 C1C 0.020 +76R plan-11 C4B 0.020 +76R plan-11 CHC 0.020 +76R plan-11 HHC 0.020 +76R plan-12 CBA 0.020 +76R plan-12 CGA 0.020 +76R plan-12 O1A 0.020 +76R plan-12 O2A 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +76R ring-1 C3D YES +76R ring-1 C2D YES +76R ring-1 C4D YES +76R ring-1 ND YES +76R ring-1 C1D YES +76R ring-2 NB YES +76R ring-2 C4B YES +76R ring-2 C3B YES +76R ring-2 C2B YES +76R ring-2 C1B YES +76R ring-3 NC YES +76R ring-3 C4C YES +76R ring-3 C3C YES +76R ring-3 C2C YES +76R ring-3 C1C YES +76R ring-4 NA YES +76R ring-4 C1A YES +76R ring-4 C4A YES +76R ring-4 C3A YES +76R ring-4 C2A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +76R acedrg 311 'dictionary generator' +76R 'acedrg_database' 12 'data source' +76R rdkit 2019.09.1 'Chemoinformatics tool' +76R servalcat 0.4.93 'optimization tool' +76R metalCoord 0.1.63 'metal coordination analysis' diff --git a/7/7BU.cif b/7/7BU.cif new file mode 100644 index 000000000..74d81b9e2 --- /dev/null +++ b/7/7BU.cif @@ -0,0 +1,468 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +7BU 7BU "[5,10,15,20-tetrakis(trifluoromethyl)porphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]zinc" NON-POLYMER 48 40 . + +data_comp_7BU +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +7BU ZN ZN ZN ZN 2.00 -3.056 -9.008 -18.997 +7BU NA1 NA1 N NRD5 -1 -0.999 -8.916 -18.798 +7BU NB2 NB2 N NRD5 1 -2.861 -8.288 -20.929 +7BU ND4 ND4 N NRD5 1 -3.146 -10.184 -17.295 +7BU CHA CHA C C 0 -0.682 -10.646 -16.986 +7BU CHB CHB C C 0 -0.676 -7.097 -20.515 +7BU CHC CHC C C 0 -5.001 -9.193 -21.921 +7BU CHD CHD C C 0 -5.650 -10.037 -17.029 +7BU C1A C1A C CR5 0 -0.217 -9.599 -17.921 +7BU C1B C1B C CR5 0 -1.848 -7.477 -21.333 +7BU C1C C1C C CR5 0 -5.638 -9.520 -20.625 +7BU C1D C1D C CR5 0 -4.286 -10.395 -16.587 +7BU C1FA C1FA C CT 0 0.339 -11.564 -16.325 +7BU C1FB C1FB C CT 0 0.142 -5.862 -20.870 +7BU C1FC C1FC C CT 0 -5.706 -9.571 -23.220 +7BU C1FD C1FD C CT 0 -6.792 -10.001 -16.022 +7BU C2A C2A C CR15 0 1.051 -9.060 -17.984 +7BU C2B C2B C CR15 0 -2.141 -7.041 -22.605 +7BU C2C C2C C CR15 0 -6.950 -9.892 -20.419 +7BU C2D C2D C CR15 0 -3.949 -11.080 -15.441 +7BU C3A C3A C CR15 0 1.053 -8.104 -18.927 +7BU C3B C3B C CR15 0 -3.293 -7.615 -22.989 +7BU C3C C3C C CR15 0 -7.122 -10.114 -19.106 +7BU C3D C3D C CR15 0 -2.616 -11.240 -15.428 +7BU C4A C4A C CR5 0 -0.215 -8.024 -19.459 +7BU C4B C4B C CR5 0 -3.764 -8.379 -21.943 +7BU C4C C4C C CR5 0 -5.928 -9.866 -18.470 +7BU C4D C4D C CR5 0 -2.108 -10.718 -16.598 +7BU NC3 NC3 N NRD5 -1 -5.009 -9.547 -19.419 +7BU F21A F21A F F 0 0.867 -11.044 -15.232 +7BU F21B F21B F F 0 -0.559 -4.851 -21.353 +7BU F21C F21C F F 0 -4.936 -9.701 -24.285 +7BU F21D F21D F F 0 -7.793 -9.198 -16.342 +7BU F22A F22A F F 0 1.363 -11.892 -17.094 +7BU F22B F22B F F 0 1.079 -6.107 -21.768 +7BU F22C F22C F F 0 -6.295 -10.754 -23.193 +7BU F22D F22D F F 0 -6.456 -9.551 -14.826 +7BU F23A F23A F F 0 -0.113 -12.756 -15.975 +7BU F23B F23B F F 0 0.761 -5.289 -19.853 +7BU F23C F23C F F 0 -6.650 -8.712 -23.560 +7BU F23D F23D F F 0 -7.336 -11.187 -15.818 +7BU H2A1 H2A1 H H 0 1.801 -9.322 -17.478 +7BU H2B1 H2B1 H H 0 -1.616 -6.470 -23.141 +7BU H2C1 H2C1 H H 0 -7.626 -9.963 -21.072 +7BU H2D1 H2D1 H H 0 -4.536 -11.366 -14.761 +7BU H3A1 H3A1 H H 0 1.807 -7.602 -19.187 +7BU H3B1 H3B1 H H 0 -3.713 -7.478 -23.821 +7BU H3C1 H3C1 H H 0 -7.935 -10.369 -18.702 +7BU H3D1 H3D1 H H 0 -2.130 -11.667 -14.742 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7BU NA1 N[5a](C[5a]C[5a]C)2{2|H<1>} +7BU NB2 N[5a](C[5a]C[5a]C)2{2|H<1>} +7BU ND4 N[5a](C[5a]C[5a]C)2{2|H<1>} +7BU CHA C(C[5a]C[5a]N[5a])2(CF3) +7BU CHB C(C[5a]C[5a]N[5a])2(CF3) +7BU CHC C(C[5a]C[5a]N[5a])2(CF3) +7BU CHD C(C[5a]C[5a]N[5a])2(CF3) +7BU C1A C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]C){1|C<3>,1|H<1>} +7BU C1B C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]C){1|C<3>,1|H<1>} +7BU C1C C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]C){1|C<3>,1|H<1>} +7BU C1D C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]C){1|C<3>,1|H<1>} +7BU C1FA C(CC[5a]2)(F)3 +7BU C1FB C(CC[5a]2)(F)3 +7BU C1FC C(CC[5a]2)(F)3 +7BU C1FD C(CC[5a]2)(F)3 +7BU C2A C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +7BU C2B C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +7BU C2C C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +7BU C2D C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +7BU C3A C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +7BU C3B C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +7BU C3C C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +7BU C3D C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +7BU C4A C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]C){1|C<3>,1|H<1>} +7BU C4B C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]C){1|C<3>,1|H<1>} +7BU C4C C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]C){1|C<3>,1|H<1>} +7BU C4D C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]C){1|C<3>,1|H<1>} +7BU NC3 N[5a](C[5a]C[5a]C)2{2|H<1>} +7BU F21A F(CCFF) +7BU F21B F(CCFF) +7BU F21C F(CCFF) +7BU F21D F(CCFF) +7BU F22A F(CCFF) +7BU F22B F(CCFF) +7BU F22C F(CCFF) +7BU F22D F(CCFF) +7BU F23A F(CCFF) +7BU F23B F(CCFF) +7BU F23C F(CCFF) +7BU F23D F(CCFF) +7BU H2A1 H(C[5a]C[5a]2) +7BU H2B1 H(C[5a]C[5a]2) +7BU H2C1 H(C[5a]C[5a]2) +7BU H2D1 H(C[5a]C[5a]2) +7BU H3A1 H(C[5a]C[5a]2) +7BU H3B1 H(C[5a]C[5a]2) +7BU H3C1 H(C[5a]C[5a]2) +7BU H3D1 H(C[5a]C[5a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +7BU NB2 ZN SINGLE n 2.08 0.05 2.08 0.05 +7BU NC3 ZN SINGLE n 2.08 0.05 2.08 0.05 +7BU ZN NA1 SINGLE n 2.08 0.05 2.08 0.05 +7BU ZN ND4 SINGLE n 2.08 0.05 2.08 0.05 +7BU C1FC F21C SINGLE n 1.323 0.0200 1.323 0.0200 +7BU C1FC F23C SINGLE n 1.323 0.0200 1.323 0.0200 +7BU C1FC F22C SINGLE n 1.323 0.0200 1.323 0.0200 +7BU CHC C1FC SINGLE n 1.509 0.0147 1.509 0.0147 +7BU C2B C3B DOUBLE y 1.351 0.0167 1.351 0.0167 +7BU C3B C4B SINGLE y 1.370 0.0200 1.370 0.0200 +7BU C1B C2B SINGLE y 1.370 0.0200 1.370 0.0200 +7BU C1FB F22B SINGLE n 1.323 0.0200 1.323 0.0200 +7BU CHC C4B DOUBLE n 1.454 0.0200 1.454 0.0200 +7BU NB2 C4B SINGLE y 1.349 0.0200 1.349 0.0200 +7BU CHC C1C SINGLE n 1.454 0.0200 1.454 0.0200 +7BU C1FB F21B SINGLE n 1.323 0.0200 1.323 0.0200 +7BU NB2 C1B DOUBLE y 1.349 0.0200 1.349 0.0200 +7BU CHB C1B SINGLE n 1.454 0.0200 1.454 0.0200 +7BU CHB C1FB SINGLE n 1.509 0.0147 1.509 0.0147 +7BU C1FB F23B SINGLE n 1.323 0.0200 1.323 0.0200 +7BU C1C C2C DOUBLE y 1.370 0.0200 1.370 0.0200 +7BU C1C NC3 SINGLE y 1.349 0.0200 1.349 0.0200 +7BU CHB C4A DOUBLE n 1.454 0.0200 1.454 0.0200 +7BU C2C C3C SINGLE y 1.351 0.0167 1.351 0.0167 +7BU C3A C4A SINGLE y 1.370 0.0200 1.370 0.0200 +7BU NA1 C4A SINGLE y 1.349 0.0200 1.349 0.0200 +7BU C4C NC3 SINGLE y 1.349 0.0200 1.349 0.0200 +7BU C3C C4C DOUBLE y 1.370 0.0200 1.370 0.0200 +7BU C2A C3A DOUBLE y 1.351 0.0167 1.351 0.0167 +7BU NA1 C1A SINGLE y 1.349 0.0200 1.349 0.0200 +7BU CHD C4C SINGLE n 1.454 0.0200 1.454 0.0200 +7BU C1A C2A SINGLE y 1.370 0.0200 1.370 0.0200 +7BU CHA C1A DOUBLE n 1.454 0.0200 1.454 0.0200 +7BU ND4 C1D SINGLE y 1.349 0.0200 1.349 0.0200 +7BU ND4 C4D DOUBLE y 1.349 0.0200 1.349 0.0200 +7BU CHD C1D DOUBLE n 1.454 0.0200 1.454 0.0200 +7BU CHD C1FD SINGLE n 1.509 0.0147 1.509 0.0147 +7BU C1FA F22A SINGLE n 1.323 0.0200 1.323 0.0200 +7BU CHA C4D SINGLE n 1.454 0.0200 1.454 0.0200 +7BU CHA C1FA SINGLE n 1.509 0.0147 1.509 0.0147 +7BU C1D C2D SINGLE y 1.370 0.0200 1.370 0.0200 +7BU C3D C4D SINGLE y 1.370 0.0200 1.370 0.0200 +7BU C1FD F21D SINGLE n 1.323 0.0200 1.323 0.0200 +7BU C1FD F23D SINGLE n 1.323 0.0200 1.323 0.0200 +7BU C1FD F22D SINGLE n 1.323 0.0200 1.323 0.0200 +7BU C1FA F23A SINGLE n 1.323 0.0200 1.323 0.0200 +7BU C1FA F21A SINGLE n 1.323 0.0200 1.323 0.0200 +7BU C2D C3D DOUBLE y 1.351 0.0167 1.351 0.0167 +7BU C2A H2A1 SINGLE n 1.085 0.0150 0.943 0.0139 +7BU C2B H2B1 SINGLE n 1.085 0.0150 0.943 0.0139 +7BU C2C H2C1 SINGLE n 1.085 0.0150 0.943 0.0139 +7BU C2D H2D1 SINGLE n 1.085 0.0150 0.943 0.0139 +7BU C3A H3A1 SINGLE n 1.085 0.0150 0.943 0.0139 +7BU C3B H3B1 SINGLE n 1.085 0.0150 0.943 0.0139 +7BU C3C H3C1 SINGLE n 1.085 0.0150 0.943 0.0139 +7BU C3D H3D1 SINGLE n 1.085 0.0150 0.943 0.0139 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +7BU ZN NB2 C4B 127.2495 5.0 +7BU ZN NB2 C1B 127.2495 5.0 +7BU ZN NC3 C1C 127.2495 5.0 +7BU ZN NC3 C4C 127.2495 5.0 +7BU ZN NA1 C4A 127.2495 5.0 +7BU ZN NA1 C1A 127.2495 5.0 +7BU ZN ND4 C1D 127.2495 5.0 +7BU ZN ND4 C4D 127.2495 5.0 +7BU C4A NA1 C1A 105.501 3.00 +7BU C4B NB2 C1B 105.501 3.00 +7BU C1D ND4 C4D 105.501 3.00 +7BU C1A CHA C4D 122.808 3.00 +7BU C1A CHA C1FA 118.596 3.00 +7BU C4D CHA C1FA 118.596 3.00 +7BU C1B CHB C1FB 118.596 3.00 +7BU C1B CHB C4A 122.808 3.00 +7BU C1FB CHB C4A 118.596 3.00 +7BU C1FC CHC C4B 118.596 3.00 +7BU C1FC CHC C1C 118.596 3.00 +7BU C4B CHC C1C 122.808 3.00 +7BU C4C CHD C1D 122.808 3.00 +7BU C4C CHD C1FD 118.596 3.00 +7BU C1D CHD C1FD 118.596 3.00 +7BU NA1 C1A C2A 109.152 2.03 +7BU NA1 C1A CHA 125.787 1.50 +7BU C2A C1A CHA 125.061 3.00 +7BU C2B C1B NB2 109.152 2.03 +7BU C2B C1B CHB 125.061 3.00 +7BU NB2 C1B CHB 125.787 1.50 +7BU CHC C1C C2C 125.061 3.00 +7BU CHC C1C NC3 125.787 1.50 +7BU C2C C1C NC3 109.152 2.03 +7BU ND4 C1D CHD 125.787 1.50 +7BU ND4 C1D C2D 109.152 2.03 +7BU CHD C1D C2D 125.061 3.00 +7BU F22A C1FA CHA 113.198 3.00 +7BU F22A C1FA F23A 105.426 3.00 +7BU F22A C1FA F21A 105.426 3.00 +7BU CHA C1FA F23A 113.198 3.00 +7BU CHA C1FA F21A 113.198 3.00 +7BU F23A C1FA F21A 105.426 3.00 +7BU F22B C1FB F21B 105.426 3.00 +7BU F22B C1FB CHB 113.198 3.00 +7BU F22B C1FB F23B 105.426 3.00 +7BU F21B C1FB CHB 113.198 3.00 +7BU F21B C1FB F23B 105.426 3.00 +7BU CHB C1FB F23B 113.198 3.00 +7BU F21C C1FC F23C 105.426 3.00 +7BU F21C C1FC F22C 105.426 3.00 +7BU F21C C1FC CHC 113.198 3.00 +7BU F23C C1FC F22C 105.426 3.00 +7BU F23C C1FC CHC 113.198 3.00 +7BU F22C C1FC CHC 113.198 3.00 +7BU CHD C1FD F21D 113.198 3.00 +7BU CHD C1FD F23D 113.198 3.00 +7BU CHD C1FD F22D 113.198 3.00 +7BU F21D C1FD F23D 105.426 3.00 +7BU F21D C1FD F22D 105.426 3.00 +7BU F23D C1FD F22D 105.426 3.00 +7BU C3A C2A C1A 108.097 3.00 +7BU C3A C2A H2A1 125.355 1.50 +7BU C1A C2A H2A1 126.548 1.50 +7BU C3B C2B C1B 108.097 3.00 +7BU C3B C2B H2B1 125.355 1.50 +7BU C1B C2B H2B1 126.548 1.50 +7BU C1C C2C C3C 108.097 3.00 +7BU C1C C2C H2C1 126.548 1.50 +7BU C3C C2C H2C1 125.355 1.50 +7BU C1D C2D C3D 108.097 3.00 +7BU C1D C2D H2D1 126.548 1.50 +7BU C3D C2D H2D1 125.355 1.50 +7BU C4A C3A C2A 108.097 3.00 +7BU C4A C3A H3A1 126.548 1.50 +7BU C2A C3A H3A1 125.355 1.50 +7BU C2B C3B C4B 108.097 3.00 +7BU C2B C3B H3B1 125.355 1.50 +7BU C4B C3B H3B1 126.548 1.50 +7BU C2C C3C C4C 108.097 3.00 +7BU C2C C3C H3C1 125.355 1.50 +7BU C4C C3C H3C1 126.548 1.50 +7BU C4D C3D C2D 108.097 3.00 +7BU C4D C3D H3D1 126.548 1.50 +7BU C2D C3D H3D1 125.355 1.50 +7BU CHB C4A C3A 125.061 3.00 +7BU CHB C4A NA1 125.787 1.50 +7BU C3A C4A NA1 109.152 2.03 +7BU C3B C4B CHC 125.061 3.00 +7BU C3B C4B NB2 109.152 2.03 +7BU CHC C4B NB2 125.787 1.50 +7BU NC3 C4C C3C 109.152 2.03 +7BU NC3 C4C CHD 125.787 1.50 +7BU C3C C4C CHD 125.061 3.00 +7BU ND4 C4D CHA 125.787 1.50 +7BU ND4 C4D C3D 109.152 2.03 +7BU CHA C4D C3D 125.061 3.00 +7BU C1C NC3 C4C 105.501 3.00 +7BU NA1 ZN NB2 88.06 3.41 +7BU NA1 ZN NC3 159.23 7.01 +7BU NA1 ZN ND4 88.06 3.41 +7BU NB2 ZN NC3 88.06 3.41 +7BU NB2 ZN ND4 159.23 7.01 +7BU NC3 ZN ND4 88.06 3.41 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +7BU const_0 CHB C4A NA1 C1A 180.000 0.0 1 +7BU const_1 CHA C1A NA1 C4A 180.000 0.0 1 +7BU const_2 CHD C1D C2D C3D 180.000 0.0 1 +7BU const_3 C1A C2A C3A C4A 0.000 0.0 1 +7BU const_4 C1B C2B C3B C4B 0.000 0.0 1 +7BU const_5 C1C C2C C3C C4C 0.000 0.0 1 +7BU const_6 C1D C2D C3D C4D 0.000 0.0 1 +7BU const_7 C2A C3A C4A CHB 180.000 0.0 1 +7BU const_8 CHC C4B NB2 C1B 180.000 0.0 1 +7BU const_9 CHB C1B NB2 C4B 180.000 0.0 1 +7BU const_10 C2B C3B C4B CHC 180.000 0.0 1 +7BU const_11 C2C C3C C4C CHD 180.000 0.0 1 +7BU const_12 C2D C3D C4D CHA 180.000 0.0 1 +7BU const_13 CHD C4C NC3 C1C 180.000 0.0 1 +7BU const_14 CHD C1D ND4 C4D 180.000 0.0 1 +7BU const_15 CHA C4D ND4 C1D 180.000 0.0 1 +7BU sp2_sp3_1 C1A CHA C1FA F22A 0.000 20.0 6 +7BU sp2_sp2_1 ND4 C4D CHA C1FA 0.000 5.0 2 +7BU sp2_sp2_2 NA1 C1A CHA C1FA 0.000 5.0 2 +7BU sp2_sp3_2 C1B CHB C1FB F22B 0.000 20.0 6 +7BU sp2_sp2_3 C3A C4A CHB C1FB 180.000 5.0 2 +7BU sp2_sp2_4 C2B C1B CHB C1FB 180.000 5.0 2 +7BU sp2_sp3_3 C4B CHC C1FC F21C 0.000 20.0 6 +7BU sp2_sp2_5 C3B C4B CHC C1FC 180.000 5.0 2 +7BU sp2_sp2_6 C2C C1C CHC C1FC 180.000 5.0 2 +7BU sp2_sp2_7 ND4 C1D CHD C1FD 0.000 5.0 2 +7BU sp2_sp3_4 C4C CHD C1FD F21D 0.000 20.0 6 +7BU sp2_sp2_8 NC3 C4C CHD C1FD 0.000 5.0 2 +7BU const_16 CHA C1A C2A C3A 180.000 0.0 1 +7BU const_17 CHB C1B C2B C3B 180.000 0.0 1 +7BU const_18 CHC C1C C2C C3C 180.000 0.0 1 +7BU const_19 CHC C1C NC3 C4C 180.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +7BU chir_1 C1FA F22A F23A F21A both +7BU chir_2 C1FB F22B F21B F23B both +7BU chir_3 C1FC F21C F23C F22C both +7BU chir_4 C1FD F21D F23D F22D both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +7BU plan-9 ZN 0.060 +7BU plan-9 NB2 0.060 +7BU plan-9 C4B 0.060 +7BU plan-9 C1B 0.060 +7BU plan-10 ZN 0.060 +7BU plan-10 NC3 0.060 +7BU plan-10 C1C 0.060 +7BU plan-10 C4C 0.060 +7BU plan-11 ZN 0.060 +7BU plan-11 NA1 0.060 +7BU plan-11 C4A 0.060 +7BU plan-11 C1A 0.060 +7BU plan-12 ZN 0.060 +7BU plan-12 ND4 0.060 +7BU plan-12 C1D 0.060 +7BU plan-12 C4D 0.060 +7BU plan-1 C1A 0.020 +7BU plan-1 C2A 0.020 +7BU plan-1 C3A 0.020 +7BU plan-1 C4A 0.020 +7BU plan-1 CHA 0.020 +7BU plan-1 CHB 0.020 +7BU plan-1 H2A1 0.020 +7BU plan-1 H3A1 0.020 +7BU plan-1 NA1 0.020 +7BU plan-2 C1D 0.020 +7BU plan-2 C2D 0.020 +7BU plan-2 C3D 0.020 +7BU plan-2 C4D 0.020 +7BU plan-2 CHA 0.020 +7BU plan-2 CHD 0.020 +7BU plan-2 H2D1 0.020 +7BU plan-2 H3D1 0.020 +7BU plan-2 ND4 0.020 +7BU plan-3 C1B 0.020 +7BU plan-3 C2B 0.020 +7BU plan-3 C3B 0.020 +7BU plan-3 C4B 0.020 +7BU plan-3 CHB 0.020 +7BU plan-3 CHC 0.020 +7BU plan-3 H2B1 0.020 +7BU plan-3 H3B1 0.020 +7BU plan-3 NB2 0.020 +7BU plan-4 C1C 0.020 +7BU plan-4 C2C 0.020 +7BU plan-4 C3C 0.020 +7BU plan-4 C4C 0.020 +7BU plan-4 CHC 0.020 +7BU plan-4 CHD 0.020 +7BU plan-4 H2C1 0.020 +7BU plan-4 H3C1 0.020 +7BU plan-4 NC3 0.020 +7BU plan-5 C1A 0.020 +7BU plan-5 C1FA 0.020 +7BU plan-5 C4D 0.020 +7BU plan-5 CHA 0.020 +7BU plan-6 C1B 0.020 +7BU plan-6 C1FB 0.020 +7BU plan-6 C4A 0.020 +7BU plan-6 CHB 0.020 +7BU plan-7 C1C 0.020 +7BU plan-7 C1FC 0.020 +7BU plan-7 C4B 0.020 +7BU plan-7 CHC 0.020 +7BU plan-8 C1D 0.020 +7BU plan-8 C1FD 0.020 +7BU plan-8 C4C 0.020 +7BU plan-8 CHD 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7BU ring-1 NA1 YES +7BU ring-1 C1A YES +7BU ring-1 C2A YES +7BU ring-1 C3A YES +7BU ring-1 C4A YES +7BU ring-2 ND4 YES +7BU ring-2 C1D YES +7BU ring-2 C2D YES +7BU ring-2 C3D YES +7BU ring-2 C4D YES +7BU ring-3 NB2 YES +7BU ring-3 C1B YES +7BU ring-3 C2B YES +7BU ring-3 C3B YES +7BU ring-3 C4B YES +7BU ring-4 C1C YES +7BU ring-4 C2C YES +7BU ring-4 C3C YES +7BU ring-4 C4C YES +7BU ring-4 NC3 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7BU acedrg 311 'dictionary generator' +7BU 'acedrg_database' 12 'data source' +7BU rdkit 2019.09.1 'Chemoinformatics tool' +7BU servalcat 0.4.93 'optimization tool' +7BU metalCoord 0.1.63 'metal coordination analysis' diff --git a/7/7G4.cif b/7/7G4.cif new file mode 100644 index 000000000..4266321bf --- /dev/null +++ b/7/7G4.cif @@ -0,0 +1,266 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +7G4 7G4 ruthenocene NON-POLYMER 20 10 . + +data_comp_7G4 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +7G4 RU RU RU RU 2.00 -33.674 40.784 24.860 +7G4 C11 C11 C CR15 0 -32.194 41.553 23.463 +7G4 C12 C12 C CR15 -1 -31.626 41.508 24.757 +7G4 C13 C13 C CR15 0 -31.616 40.160 25.183 +7G4 C14 C14 C CR15 0 -32.178 39.372 24.153 +7G4 C15 C15 C CR15 0 -32.536 40.233 23.090 +7G4 C16 C16 C CR15 0 -35.483 41.991 24.924 +7G4 C17 C17 C CR15 -1 -35.824 40.671 24.551 +7G4 C18 C18 C CR15 0 -35.467 39.810 25.613 +7G4 C19 C19 C CR15 0 -34.904 40.598 26.644 +7G4 C20 C20 C CR15 0 -34.914 41.946 26.218 +7G4 H1 H1 H H 0 -32.323 42.326 22.942 +7G4 H2 H2 H H 0 -31.310 42.246 25.248 +7G4 H3 H3 H H 0 -31.292 39.843 26.008 +7G4 H4 H4 H H 0 -32.294 38.439 24.171 +7G4 H5 H5 H H 0 -32.932 39.973 22.277 +7G4 H6 H6 H H 0 -35.612 42.764 24.403 +7G4 H7 H7 H H 0 -36.220 40.411 23.737 +7G4 H8 H8 H H 0 -35.583 38.876 25.632 +7G4 H9 H9 H H 0 -34.580 40.281 27.468 +7G4 H10 H10 H H 0 -34.598 42.683 26.709 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7G4 C11 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +7G4 C12 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +7G4 C13 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +7G4 C14 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +7G4 C15 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +7G4 C16 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +7G4 C17 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +7G4 C18 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +7G4 C19 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +7G4 C20 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +7G4 H1 H(C[5a]C[5a]2) +7G4 H2 H(C[5a]C[5a]2) +7G4 H3 H(C[5a]C[5a]2) +7G4 H4 H(C[5a]C[5a]2) +7G4 H5 H(C[5a]C[5a]2) +7G4 H6 H(C[5a]C[5a]2) +7G4 H7 H(C[5a]C[5a]2) +7G4 H8 H(C[5a]C[5a]2) +7G4 H9 H(C[5a]C[5a]2) +7G4 H10 H(C[5a]C[5a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +7G4 C11 RU SINGLE n 2.18 0.03 2.18 0.03 +7G4 C12 RU SINGLE n 2.18 0.03 2.18 0.03 +7G4 C13 RU SINGLE n 2.18 0.03 2.18 0.03 +7G4 C14 RU SINGLE n 2.18 0.03 2.18 0.03 +7G4 C15 RU SINGLE n 2.18 0.03 2.18 0.03 +7G4 C16 RU SINGLE n 2.18 0.03 2.18 0.03 +7G4 RU C17 SINGLE n 2.18 0.03 2.18 0.03 +7G4 RU C18 SINGLE n 2.18 0.03 2.18 0.03 +7G4 RU C19 SINGLE n 2.18 0.03 2.18 0.03 +7G4 RU C20 SINGLE n 2.18 0.03 2.18 0.03 +7G4 C11 C12 SINGLE y 1.411 0.0182 1.411 0.0182 +7G4 C11 C15 DOUBLE y 1.411 0.0182 1.411 0.0182 +7G4 C12 C13 SINGLE y 1.411 0.0182 1.411 0.0182 +7G4 C13 C14 DOUBLE y 1.411 0.0182 1.411 0.0182 +7G4 C14 C15 SINGLE y 1.411 0.0182 1.411 0.0182 +7G4 C16 C17 SINGLE y 1.411 0.0182 1.411 0.0182 +7G4 C16 C20 DOUBLE y 1.411 0.0182 1.411 0.0182 +7G4 C17 C18 SINGLE y 1.411 0.0182 1.411 0.0182 +7G4 C18 C19 DOUBLE y 1.411 0.0182 1.411 0.0182 +7G4 C19 C20 SINGLE y 1.411 0.0182 1.411 0.0182 +7G4 C11 H1 SINGLE n 1.085 0.0150 0.941 0.0156 +7G4 C12 H2 SINGLE n 1.085 0.0150 0.941 0.0156 +7G4 C13 H3 SINGLE n 1.085 0.0150 0.941 0.0156 +7G4 C14 H4 SINGLE n 1.085 0.0150 0.941 0.0156 +7G4 C15 H5 SINGLE n 1.085 0.0150 0.941 0.0156 +7G4 C16 H6 SINGLE n 1.085 0.0150 0.941 0.0156 +7G4 C17 H7 SINGLE n 1.085 0.0150 0.941 0.0156 +7G4 C18 H8 SINGLE n 1.085 0.0150 0.941 0.0156 +7G4 C19 H9 SINGLE n 1.085 0.0150 0.941 0.0156 +7G4 C20 H10 SINGLE n 1.085 0.0150 0.941 0.0156 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +7G4 C12 C11 C15 108.000 1.50 +7G4 C12 C11 H1 126.000 2.30 +7G4 C15 C11 H1 126.000 2.30 +7G4 C11 C12 C13 108.000 1.50 +7G4 C11 C12 H2 126.000 2.30 +7G4 C13 C12 H2 126.000 2.30 +7G4 C12 C13 C14 108.000 1.50 +7G4 C12 C13 H3 126.000 2.30 +7G4 C14 C13 H3 126.000 2.30 +7G4 C13 C14 C15 108.000 1.50 +7G4 C13 C14 H4 126.000 2.30 +7G4 C15 C14 H4 126.000 2.30 +7G4 C11 C15 C14 108.000 1.50 +7G4 C11 C15 H5 126.000 2.30 +7G4 C14 C15 H5 126.000 2.30 +7G4 C17 C16 C20 108.000 1.50 +7G4 C17 C16 H6 126.000 2.30 +7G4 C20 C16 H6 126.000 2.30 +7G4 C16 C17 C18 108.000 1.50 +7G4 C16 C17 H7 126.000 2.30 +7G4 C18 C17 H7 126.000 2.30 +7G4 C17 C18 C19 108.000 1.50 +7G4 C17 C18 H8 126.000 2.30 +7G4 C19 C18 H8 126.000 2.30 +7G4 C18 C19 C20 108.000 1.50 +7G4 C18 C19 H9 126.000 2.30 +7G4 C20 C19 H9 126.000 2.30 +7G4 C16 C20 C19 108.000 1.50 +7G4 C16 C20 H10 126.000 2.30 +7G4 C19 C20 H10 126.000 2.30 +7G4 C18 RU C13 126.2 5.73 +7G4 C18 RU C14 112.14 3.9 +7G4 C18 RU C15 126.2 5.73 +7G4 C18 RU C16 64.37 3.07 +7G4 C18 RU C17 38.46 3.6 +7G4 C18 RU C11 159.59 6.97 +7G4 C18 RU C12 159.59 6.97 +7G4 C18 RU C19 38.46 3.6 +7G4 C18 RU C20 64.37 3.07 +7G4 C13 RU C14 38.46 3.6 +7G4 C13 RU C15 64.37 3.07 +7G4 C13 RU C16 159.59 6.97 +7G4 C13 RU C17 159.59 6.97 +7G4 C13 RU C11 64.37 3.07 +7G4 C13 RU C12 38.46 3.6 +7G4 C13 RU C19 112.14 3.9 +7G4 C13 RU C20 126.2 5.73 +7G4 C14 RU C15 38.46 3.6 +7G4 C14 RU C16 159.59 6.97 +7G4 C14 RU C17 126.2 5.73 +7G4 C14 RU C11 64.37 3.07 +7G4 C14 RU C12 64.37 3.07 +7G4 C14 RU C19 126.2 5.73 +7G4 C14 RU C20 159.59 6.97 +7G4 C15 RU C16 126.2 5.73 +7G4 C15 RU C17 112.14 3.9 +7G4 C15 RU C11 38.46 3.6 +7G4 C15 RU C12 64.37 3.07 +7G4 C15 RU C19 159.59 6.97 +7G4 C15 RU C20 159.59 6.97 +7G4 C16 RU C17 38.46 3.6 +7G4 C16 RU C11 112.14 3.9 +7G4 C16 RU C12 126.2 5.73 +7G4 C16 RU C19 64.37 3.07 +7G4 C16 RU C20 38.46 3.6 +7G4 C17 RU C11 126.2 5.73 +7G4 C17 RU C12 159.59 6.97 +7G4 C17 RU C19 64.37 3.07 +7G4 C17 RU C20 64.37 3.07 +7G4 C11 RU C12 38.46 3.6 +7G4 C11 RU C19 159.59 6.97 +7G4 C11 RU C20 126.2 5.73 +7G4 C12 RU C19 126.2 5.73 +7G4 C12 RU C20 112.14 3.9 +7G4 C19 RU C20 38.46 3.6 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +7G4 const_0 C15 C11 C12 C13 0.000 0.0 1 +7G4 const_1 C12 C11 C15 C14 0.000 0.0 1 +7G4 const_2 C11 C12 C13 C14 0.000 0.0 1 +7G4 const_3 C12 C13 C14 C15 0.000 0.0 1 +7G4 const_4 C13 C14 C15 C11 0.000 0.0 1 +7G4 const_5 C20 C16 C17 C18 0.000 0.0 1 +7G4 const_6 C17 C16 C20 C19 0.000 0.0 1 +7G4 const_7 C16 C17 C18 C19 0.000 0.0 1 +7G4 const_8 C17 C18 C19 C20 0.000 0.0 1 +7G4 const_9 C18 C19 C20 C16 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +7G4 plan-1 C11 0.020 +7G4 plan-1 C12 0.020 +7G4 plan-1 C13 0.020 +7G4 plan-1 C14 0.020 +7G4 plan-1 C15 0.020 +7G4 plan-1 H1 0.020 +7G4 plan-1 H2 0.020 +7G4 plan-1 H3 0.020 +7G4 plan-1 H4 0.020 +7G4 plan-1 H5 0.020 +7G4 plan-2 C16 0.020 +7G4 plan-2 C17 0.020 +7G4 plan-2 C18 0.020 +7G4 plan-2 C19 0.020 +7G4 plan-2 C20 0.020 +7G4 plan-2 H10 0.020 +7G4 plan-2 H6 0.020 +7G4 plan-2 H7 0.020 +7G4 plan-2 H8 0.020 +7G4 plan-2 H9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7G4 ring-1 C11 YES +7G4 ring-1 C12 YES +7G4 ring-1 C13 YES +7G4 ring-1 C14 YES +7G4 ring-1 C15 YES +7G4 ring-2 C16 YES +7G4 ring-2 C17 YES +7G4 ring-2 C18 YES +7G4 ring-2 C19 YES +7G4 ring-2 C20 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7G4 acedrg 311 'dictionary generator' +7G4 'acedrg_database' 12 'data source' +7G4 rdkit 2019.09.1 'Chemoinformatics tool' +7G4 servalcat 0.4.93 'optimization tool' +7G4 metalCoord 0.1.63 'metal coordination analysis' diff --git a/7/7GE.cif b/7/7GE.cif new file mode 100644 index 000000000..24f0dc092 --- /dev/null +++ b/7/7GE.cif @@ -0,0 +1,231 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +7GE 7GE pentakis(chloranyl)-(1~{H}-indazol-2-ium-2-yl)ruthenium(1-) NON-POLYMER 20 14 . + +data_comp_7GE +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +7GE RU2 RU2 RU RU 5.00 -1.118 0.035 0.000 +7GE C10 C10 C CR16 0 5.457 -0.711 -0.000 +7GE C13 C13 C CR56 0 3.076 0.662 0.000 +7GE CL1 CL1 CL CL -1 -1.161 -1.633 1.669 +7GE CL3 CL3 CL CL -1 -1.075 1.704 1.668 +7GE CL4 CL4 CL CL -1 -1.161 -1.634 -1.668 +7GE CL5 CL5 CL CL -1 -3.477 0.096 0.000 +7GE N06 N06 N NRD5 1 0.932 -0.018 0.000 +7GE C07 C07 C CR15 0 1.696 -1.093 -0.000 +7GE C08 C08 C CR56 0 3.074 -0.748 -0.000 +7GE C09 C09 C CR16 0 4.302 -1.439 -0.000 +7GE C11 C11 C CR16 0 5.441 0.684 -0.000 +7GE C12 C12 C CR16 0 4.263 1.399 0.000 +7GE N14 N14 N NR15 0 1.774 1.046 0.000 +7GE CL2 CL2 CL CL -1 -1.075 1.703 -1.669 +7GE H11 H11 H H 0 6.285 -1.161 -0.000 +7GE H1 H1 H H 0 1.362 -1.974 -0.000 +7GE H91 H91 H H 0 4.326 -2.386 -0.000 +7GE H31 H31 H H 0 6.258 1.151 -0.000 +7GE H21 H21 H H 0 4.260 2.338 0.000 +7GE H2 H2 H H 0 1.482 1.871 0.000 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7GE C10 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +7GE C13 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]H){1|C<3>,3|H<1>} +7GE CL1 Cl +7GE CL3 Cl +7GE CL4 Cl +7GE CL5 Cl +7GE N06 N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){2|C<3>} +7GE C07 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){2|C<3>,2|H<1>} +7GE C08 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|C<3>,3|H<1>} +7GE C09 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|C<3>,1|N<2>,1|N<3>,2|H<1>} +7GE C11 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +7GE C12 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +7GE N14 N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H){2|C<3>,2|H<1>} +7GE CL2 Cl +7GE H11 H(C[6a]C[6a]2) +7GE H1 H(C[5a]C[5a,6a]N[5a]) +7GE H91 H(C[6a]C[5a,6a]C[6a]) +7GE H31 H(C[6a]C[6a]2) +7GE H21 H(C[6a]C[5a,6a]C[6a]) +7GE H2 H(N[5a]C[5a,6a]N[5a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +7GE RU2 N06 SINGLE n 2.05 0.11 2.05 0.11 +7GE RU2 CL5 SINGLE n 2.36 0.02 2.36 0.02 +7GE RU2 CL3 SINGLE n 2.36 0.02 2.36 0.02 +7GE RU2 CL4 SINGLE n 2.36 0.02 2.36 0.02 +7GE RU2 CL1 SINGLE n 2.36 0.02 2.36 0.02 +7GE RU2 CL2 SINGLE n 2.36 0.02 2.36 0.02 +7GE C10 C09 DOUBLE y 1.365 0.0100 1.365 0.0100 +7GE C10 C11 SINGLE y 1.394 0.0115 1.394 0.0115 +7GE C13 C08 DOUBLE y 1.411 0.0103 1.411 0.0103 +7GE C13 C12 SINGLE y 1.398 0.0100 1.398 0.0100 +7GE C13 N14 SINGLE y 1.357 0.0100 1.357 0.0100 +7GE N06 C07 DOUBLE y 1.319 0.0100 1.319 0.0100 +7GE N06 N14 SINGLE y 1.357 0.0100 1.357 0.0100 +7GE C07 C08 SINGLE y 1.420 0.0100 1.420 0.0100 +7GE C08 C09 SINGLE y 1.410 0.0100 1.410 0.0100 +7GE C11 C12 DOUBLE y 1.377 0.0107 1.377 0.0107 +7GE C10 H11 SINGLE n 1.085 0.0150 0.943 0.0167 +7GE C07 H1 SINGLE n 1.085 0.0150 0.942 0.0189 +7GE C09 H91 SINGLE n 1.085 0.0150 0.947 0.0200 +7GE C11 H31 SINGLE n 1.085 0.0150 0.941 0.0176 +7GE C12 H21 SINGLE n 1.085 0.0150 0.939 0.0177 +7GE N14 H2 SINGLE n 1.013 0.0120 0.875 0.0155 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +7GE RU2 N06 C07 126.9525 5.0 +7GE RU2 N06 N14 126.9525 5.0 +7GE C09 C10 C11 121.384 1.50 +7GE C09 C10 H11 119.346 1.50 +7GE C11 C10 H11 119.270 1.50 +7GE C08 C13 C12 122.116 1.50 +7GE C08 C13 N14 106.357 1.50 +7GE C12 C13 N14 131.527 1.50 +7GE C07 N06 N14 106.095 1.50 +7GE N06 C07 C08 111.389 1.50 +7GE N06 C07 H1 123.756 2.82 +7GE C08 C07 H1 124.856 3.00 +7GE C13 C08 C07 104.239 1.50 +7GE C13 C08 C09 119.434 1.50 +7GE C07 C08 C09 136.328 1.50 +7GE C10 C09 C08 118.312 1.50 +7GE C10 C09 H91 120.790 1.50 +7GE C08 C09 H91 120.889 1.80 +7GE C10 C11 C12 121.731 1.50 +7GE C10 C11 H31 119.194 1.50 +7GE C12 C11 H31 119.076 1.50 +7GE C13 C12 C11 117.034 1.50 +7GE C13 C12 H21 121.578 1.50 +7GE C11 C12 H21 121.388 1.50 +7GE C13 N14 N06 111.921 1.50 +7GE C13 N14 H2 125.987 3.00 +7GE N06 N14 H2 122.093 3.00 +7GE N06 RU2 CL5 180.0 5.0 +7GE N06 RU2 CL3 90.0 5.0 +7GE N06 RU2 CL4 90.0 5.0 +7GE N06 RU2 CL1 90.0 5.0 +7GE N06 RU2 CL2 90.0 5.0 +7GE CL5 RU2 CL3 90.0 5.0 +7GE CL5 RU2 CL4 90.0 5.0 +7GE CL5 RU2 CL1 90.0 5.0 +7GE CL5 RU2 CL2 90.0 5.0 +7GE CL3 RU2 CL4 180.0 5.0 +7GE CL3 RU2 CL1 90.0 5.0 +7GE CL3 RU2 CL2 90.0 5.0 +7GE CL4 RU2 CL1 90.0 5.0 +7GE CL4 RU2 CL2 90.0 5.0 +7GE CL1 RU2 CL2 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +7GE const_0 C09 C10 C11 C12 0.000 0.0 1 +7GE const_1 C08 C09 C10 C11 0.000 0.0 1 +7GE const_2 C10 C11 C12 C13 0.000 0.0 1 +7GE const_3 C11 C12 C13 C08 0.000 0.0 1 +7GE const_4 C08 C13 N14 N06 0.000 0.0 1 +7GE const_5 C07 C08 C13 C12 180.000 0.0 1 +7GE const_6 C07 N06 N14 C13 0.000 0.0 1 +7GE const_7 C08 C07 N06 N14 0.000 0.0 1 +7GE const_8 N06 C07 C08 C13 0.000 0.0 1 +7GE const_9 C13 C08 C09 C10 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +7GE plan-3 RU2 0.060 +7GE plan-3 N06 0.060 +7GE plan-3 C07 0.060 +7GE plan-3 N14 0.060 +7GE plan-1 C07 0.020 +7GE plan-1 C08 0.020 +7GE plan-1 C09 0.020 +7GE plan-1 C10 0.020 +7GE plan-1 C11 0.020 +7GE plan-1 C12 0.020 +7GE plan-1 C13 0.020 +7GE plan-1 H11 0.020 +7GE plan-1 H21 0.020 +7GE plan-1 H31 0.020 +7GE plan-1 H91 0.020 +7GE plan-1 N14 0.020 +7GE plan-2 C07 0.020 +7GE plan-2 C08 0.020 +7GE plan-2 C09 0.020 +7GE plan-2 C12 0.020 +7GE plan-2 C13 0.020 +7GE plan-2 H1 0.020 +7GE plan-2 H2 0.020 +7GE plan-2 N06 0.020 +7GE plan-2 N14 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7GE ring-1 C10 YES +7GE ring-1 C13 YES +7GE ring-1 C08 YES +7GE ring-1 C09 YES +7GE ring-1 C11 YES +7GE ring-1 C12 YES +7GE ring-2 C13 YES +7GE ring-2 N06 YES +7GE ring-2 C07 YES +7GE ring-2 C08 YES +7GE ring-2 N14 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7GE acedrg 311 'dictionary generator' +7GE 'acedrg_database' 12 'data source' +7GE rdkit 2019.09.1 'Chemoinformatics tool' +7GE servalcat 0.4.93 'optimization tool' +7GE metalCoord 0.1.63 'metal coordination analysis' diff --git a/7/7HE.cif b/7/7HE.cif index ab606b263..4393316a1 100644 --- a/7/7HE.cif +++ b/7/7HE.cif @@ -7,86 +7,87 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -7HE 7HE '7-METHYL-7-DEPROPIONATEHEMIN ' NON-POLYMER 68 39 . +7HE 7HE 7-METHYL-7-DEPROPIONATEHEMIN NON-POLYMER 67 38 . data_comp_7HE loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7HE O2D O OC -0.500 -7.873 0.066 0.180 -7HE CGD C C 0.000 -6.871 -0.030 0.923 -7HE O1D O OC -0.500 -6.990 -0.500 2.076 -7HE CBD C CH2 0.000 -5.521 0.421 0.428 -7HE HBD1 H H 0.000 -5.562 1.483 0.175 -7HE HBD2 H H 0.000 -5.249 -0.153 -0.460 -7HE CAD C CH2 0.000 -4.476 0.196 1.523 -7HE HAD1 H H 0.000 -4.437 -0.866 1.775 -7HE HAD2 H H 0.000 -4.750 0.770 2.411 -7HE C3D C CR5 0.000 -3.125 0.647 1.028 -7HE C2D C CR5 0.000 -2.549 1.882 1.240 -7HE CMD C CH3 0.000 -3.153 3.029 2.007 -7HE HMD3 H H 0.000 -3.787 2.651 2.766 -7HE HMD2 H H 0.000 -2.381 3.605 2.447 -7HE HMD1 H H 0.000 -3.716 3.637 1.348 -7HE C1D C CR5 0.000 -1.293 1.873 0.607 -7HE CHD C C1 0.000 -0.482 2.832 0.027 -7HE HHD H H 0.000 -0.847 3.845 0.053 -7HE C4D C CR5 0.000 -2.221 -0.115 0.266 -7HE CHA C C1 0.000 -2.337 -1.138 -0.655 -7HE HHA H H 0.000 -3.335 -1.487 -0.859 -7HE ND N NT 0.000 -1.000 0.512 0.520 -7HE FE FE FE 0.000 0.629 -0.159 0.016 -7HE NA N NT 0.000 0.039 -1.574 -1.038 -7HE C4A C CR5 0.000 0.729 -2.765 -1.171 -7HE C3A C CR5 0.000 0.097 -3.314 -2.260 -7HE CMA C CH3 0.000 0.654 -4.383 -3.164 -7HE HMA3 H H 0.000 1.311 -5.004 -2.613 -7HE HMA2 H H 0.000 -0.140 -4.966 -3.552 -7HE HMA1 H H 0.000 1.182 -3.930 -3.962 -7HE C2A C CR5 0.000 -1.171 -2.697 -2.379 -7HE CAA C CH3 0.000 -2.207 -2.991 -3.433 -7HE HAA3 H H 0.000 -2.123 -4.002 -3.738 -7HE HAA2 H H 0.000 -3.174 -2.822 -3.035 -7HE HAA1 H H 0.000 -2.053 -2.356 -4.267 -7HE C1A C CR5 0.000 -1.288 -1.781 -1.362 -7HE NC N NT 0.000 1.440 1.427 -0.517 -7HE C4C C CR5 0.000 0.771 2.633 -0.596 -7HE C3C C CR5 0.000 1.677 3.381 -1.331 -7HE CAC C C1 0.000 1.381 4.596 -2.106 -7HE HAC H H 0.000 0.560 4.603 -2.803 -7HE CBC C C2 0.000 2.128 5.686 -1.946 -7HE HBC2 H H 0.000 1.915 6.579 -2.514 -7HE HBC1 H H 0.000 2.951 5.683 -1.248 -7HE C2C C CR5 0.000 2.958 2.748 -1.193 -7HE CMC C CH3 0.000 4.249 3.210 -1.818 -7HE HMC3 H H 0.000 4.232 4.263 -1.926 -7HE HMC2 H H 0.000 5.061 2.932 -1.197 -7HE HMC1 H H 0.000 4.362 2.759 -2.770 -7HE C1C C CR5 0.000 2.799 1.662 -0.401 -7HE CHC C C1 0.000 3.645 0.823 0.457 -7HE HHC H H 0.000 4.650 1.169 0.632 -7HE NB N NT 0.000 2.066 -0.975 0.811 -7HE C4B C CR5 0.000 3.289 -0.349 1.054 -7HE C3B C CR5 0.000 3.972 -1.325 1.905 -7HE CAB C C1 0.000 5.088 -1.066 2.830 -7HE HAB H H 0.000 5.509 -1.873 3.405 -7HE CBB C C2 0.000 5.576 0.165 2.955 -7HE HBB2 H H 0.000 5.157 0.976 2.380 -7HE HBB1 H H 0.000 6.394 0.358 3.632 -7HE C2B C CR5 0.000 3.349 -2.557 1.661 -7HE CMB C CH3 0.000 3.693 -3.874 2.309 -7HE HMB3 H H 0.000 4.067 -3.701 3.285 -7HE HMB2 H H 0.000 2.824 -4.477 2.366 -7HE HMB1 H H 0.000 4.430 -4.370 1.732 -7HE C1B C CR5 0.000 2.346 -2.342 0.705 -7HE CHB C C1 0.000 1.757 -3.133 -0.267 -7HE HHB H H 0.000 2.122 -4.143 -0.345 +7HE FE FE FE FE 4.00 12.095 -6.702 12.913 +7HE CHA CHA C C1 0 10.812 -9.826 12.389 +7HE CHB CHB C C1 0 11.149 -6.869 16.191 +7HE CHC CHC C C1 0 13.498 -3.630 13.460 +7HE CHD CHD C C1 0 13.157 -6.614 9.653 +7HE NA NA N NRD5 -1 11.126 -8.144 14.119 +7HE C1A C1A C CR5 0 10.670 -9.359 13.707 +7HE C2A C2A C CR5 0 10.092 -10.001 14.776 +7HE C3A C3A C CR5 0 10.187 -9.153 15.864 +7HE C4A C4A C CR5 0 10.824 -8.012 15.439 +7HE CMA CMA C CH3 0 9.664 -9.466 17.244 +7HE CAA CAA C CH3 0 9.446 -11.363 14.804 +7HE NB NB N NRD5 -1 12.292 -5.441 14.596 +7HE C1B C1B C CR5 0 11.837 -5.691 15.846 +7HE C2B C2B C CR5 0 12.163 -4.625 16.686 +7HE C3B C3B C CR5 0 12.869 -3.663 15.912 +7HE C4B C4B C CR5 0 12.911 -4.197 14.623 +7HE CMB CMB C CH3 0 11.851 -4.521 18.155 +7HE CAB CAB C C1 0 13.434 -2.331 16.293 +7HE CBB CBB C C2 0 13.347 -1.548 17.348 +7HE NC NC N NRD5 -1 13.175 -5.317 11.741 +7HE C1C C1C C CR5 0 13.655 -4.119 12.149 +7HE C2C C2C C CR5 0 14.307 -3.488 11.088 +7HE C3C C3C C CR5 0 14.242 -4.354 9.963 +7HE C4C C4C C CR5 0 13.516 -5.462 10.401 +7HE CMC CMC C CH3 0 14.995 -2.150 11.133 +7HE CAC CAC C C1 0 14.747 -4.175 8.568 +7HE CBC CBC C C2 0 15.183 -3.150 7.868 +7HE ND ND N NRD5 -1 12.008 -8.023 11.268 +7HE C1D C1D C CR5 0 12.487 -7.797 10.016 +7HE C2D C2D C CR5 0 12.213 -8.891 9.226 +7HE C3D C3D C CR5 0 11.549 -9.800 10.001 +7HE C4D C4D C CR5 0 11.425 -9.249 11.263 +7HE CMD CMD C CH3 0 12.556 -9.073 7.768 +7HE CAD CAD C CH2 0 11.032 -11.148 9.563 +7HE CBD CBD C CH2 0 9.587 -11.126 9.073 +7HE CGD CGD C C 0 9.069 -12.468 8.561 +7HE O1D O1D O O 0 9.328 -12.783 7.381 +7HE O2D O2D O OC -1 8.414 -13.181 9.349 +7HE HHA HHA H H 0 10.409 -10.666 12.226 +7HE HHB HHB H H 0 10.826 -6.886 17.079 +7HE HHC HHC H H 0 13.817 -2.749 13.585 +7HE HHD HHD H H 0 13.391 -6.564 8.739 +7HE HMA1 HMA1 H H 0 10.037 -8.850 17.893 +7HE HMA2 HMA2 H H 0 9.917 -10.368 17.497 +7HE HMA3 HMA3 H H 0 8.696 -9.389 17.250 +7HE HAA1 HAA1 H H 0 9.753 -11.860 15.579 +7HE HAA2 HAA2 H H 0 9.678 -11.863 14.006 +7HE HAA3 HAA3 H H 0 8.481 -11.263 14.849 +7HE HMB1 HMB1 H H 0 12.559 -4.035 18.606 +7HE HMB2 HMB2 H H 0 11.785 -5.405 18.548 +7HE HMB3 HMB3 H H 0 11.010 -4.051 18.277 +7HE HAB HAB H H 0 14.009 -1.946 15.651 +7HE HBB1 HBB1 H H 0 13.837 -0.743 17.372 +7HE HBB2 HBB2 H H 0 12.781 -1.773 18.066 +7HE HMC1 HMC1 H H 0 15.743 -2.145 10.516 +7HE HMC2 HMC2 H H 0 15.331 -1.977 12.027 +7HE HMC3 HMC3 H H 0 14.368 -1.452 10.884 +7HE HAC HAC H H 0 14.805 -4.969 8.060 +7HE HBC1 HBC1 H H 0 15.500 -3.285 6.990 +7HE HBC2 HBC2 H H 0 15.150 -2.279 8.225 +7HE HMD1 HMD1 H H 0 12.863 -9.980 7.610 +7HE HMD2 HMD2 H H 0 13.262 -8.461 7.510 +7HE HMD3 HMD3 H H 0 11.770 -8.901 7.226 +7HE HAD1 HAD1 H H 0 11.099 -11.782 10.310 +7HE HAD2 HAD2 H H 0 11.601 -11.509 8.849 +7HE HBD1 HBD1 H H 0 9.508 -10.463 8.349 +7HE HBD2 HBD2 H H 0 9.007 -10.828 9.811 loop_ _chem_comp_tree.comp_id @@ -94,167 +95,240 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -7HE O2D n/a CGD START -7HE CGD O2D CBD . -7HE O1D CGD . . -7HE CBD CGD CAD . -7HE HBD1 CBD . . -7HE HBD2 CBD . . -7HE CAD CBD C3D . -7HE HAD1 CAD . . -7HE HAD2 CAD . . -7HE C3D CAD C4D . -7HE C2D C3D C1D . -7HE CMD C2D HMD1 . -7HE HMD3 CMD . . -7HE HMD2 CMD . . -7HE HMD1 CMD . . -7HE C1D C2D CHD . -7HE CHD C1D HHD . -7HE HHD CHD . . -7HE C4D C3D ND . -7HE CHA C4D HHA . -7HE HHA CHA . . -7HE ND C4D FE . -7HE FE ND NB . -7HE NA FE C4A . -7HE C4A NA C3A . -7HE C3A C4A C2A . -7HE CMA C3A HMA1 . -7HE HMA3 CMA . . -7HE HMA2 CMA . . -7HE HMA1 CMA . . -7HE C2A C3A C1A . -7HE CAA C2A HAA1 . -7HE HAA3 CAA . . -7HE HAA2 CAA . . -7HE HAA1 CAA . . -7HE C1A C2A . . -7HE NC FE C4C . -7HE C4C NC C3C . -7HE C3C C4C C2C . -7HE CAC C3C CBC . -7HE HAC CAC . . -7HE CBC CAC HBC1 . -7HE HBC2 CBC . . -7HE HBC1 CBC . . -7HE C2C C3C C1C . -7HE CMC C2C HMC1 . -7HE HMC3 CMC . . -7HE HMC2 CMC . . -7HE HMC1 CMC . . -7HE C1C C2C CHC . -7HE CHC C1C HHC . -7HE HHC CHC . . -7HE NB FE C4B . -7HE C4B NB C3B . -7HE C3B C4B C2B . -7HE CAB C3B CBB . -7HE HAB CAB . . -7HE CBB CAB HBB1 . -7HE HBB2 CBB . . -7HE HBB1 CBB . . -7HE C2B C3B C1B . -7HE CMB C2B HMB1 . -7HE HMB3 CMB . . -7HE HMB2 CMB . . -7HE HMB1 CMB . . -7HE C1B C2B CHB . -7HE CHB C1B HHB . -7HE HHB CHB . END -7HE CHA C1A . ADD -7HE CHB C4A . ADD -7HE CHC C4B . ADD -7HE CHD C4C . ADD -7HE NA C1A . ADD -7HE NB C1B . ADD -7HE NC C1C . ADD -7HE ND C1D . ADD +7HE O2D n/a CGD START +7HE CGD O2D CBD . +7HE O1D CGD . . +7HE CBD CGD CAD . +7HE HBD1 CBD . . +7HE HBD2 CBD . . +7HE CAD CBD C3D . +7HE HAD1 CAD . . +7HE HAD2 CAD . . +7HE C3D CAD C4D . +7HE C2D C3D C1D . +7HE CMD C2D HMD1 . +7HE HMD3 CMD . . +7HE HMD2 CMD . . +7HE HMD1 CMD . . +7HE C1D C2D CHD . +7HE CHD C1D HHD . +7HE HHD CHD . . +7HE C4D C3D ND . +7HE CHA C4D HHA . +7HE HHA CHA . . +7HE ND C4D FE . +7HE FE ND NB . +7HE NA FE C4A . +7HE C4A NA C3A . +7HE C3A C4A C2A . +7HE CMA C3A HMA1 . +7HE HMA3 CMA . . +7HE HMA2 CMA . . +7HE HMA1 CMA . . +7HE C2A C3A C1A . +7HE CAA C2A HAA1 . +7HE HAA3 CAA . . +7HE HAA2 CAA . . +7HE HAA1 CAA . . +7HE C1A C2A . . +7HE NC FE C4C . +7HE C4C NC C3C . +7HE C3C C4C C2C . +7HE CAC C3C CBC . +7HE HAC CAC . . +7HE CBC CAC HBC1 . +7HE HBC2 CBC . . +7HE HBC1 CBC . . +7HE C2C C3C C1C . +7HE CMC C2C HMC1 . +7HE HMC3 CMC . . +7HE HMC2 CMC . . +7HE HMC1 CMC . . +7HE C1C C2C CHC . +7HE CHC C1C HHC . +7HE HHC CHC . . +7HE NB FE C4B . +7HE C4B NB C3B . +7HE C3B C4B C2B . +7HE CAB C3B CBB . +7HE HAB CAB . . +7HE CBB CAB HBB1 . +7HE HBB2 CBB . . +7HE HBB1 CBB . . +7HE C2B C3B C1B . +7HE CMB C2B HMB1 . +7HE HMB3 CMB . . +7HE HMB2 CMB . . +7HE HMB1 CMB . . +7HE C1B C2B CHB . +7HE CHB C1B HHB . +7HE HHB CHB . END +7HE CHA C1A . ADD +7HE CHB C4A . ADD +7HE CHC C4B . ADD +7HE CHD C4C . ADD +7HE NA C1A . ADD +7HE NB C1B . ADD +7HE NC C1C . ADD +7HE ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7HE CHA C(C[5a]C[5a]N[5a])2(H) +7HE CHB C(C[5a]C[5a]N[5a])2(H) +7HE CHC C(C[5a]C[5a]N[5a])2(H) +7HE CHD C(C[5a]C[5a]N[5a])2(H) +7HE NA N[5a](C[5a]C[5a]C)2{2|C<4>} +7HE C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +7HE C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +7HE C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +7HE C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +7HE CMA C(C[5a]C[5a]2)(H)3 +7HE CAA C(C[5a]C[5a]2)(H)3 +7HE NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +7HE C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +7HE C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +7HE C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +7HE C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +7HE CMB C(C[5a]C[5a]2)(H)3 +7HE CAB C(C[5a]C[5a]2)(CHH)(H) +7HE CBB C(CC[5a]H)(H)2 +7HE NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +7HE C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +7HE C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +7HE C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +7HE C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +7HE CMC C(C[5a]C[5a]2)(H)3 +7HE CAC C(C[5a]C[5a]2)(CHH)(H) +7HE CBC C(CC[5a]H)(H)2 +7HE ND N[5a](C[5a]C[5a]C)2{2|C<4>} +7HE C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +7HE C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +7HE C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +7HE C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +7HE CMD C(C[5a]C[5a]2)(H)3 +7HE CAD C(C[5a]C[5a]2)(CCHH)(H)2 +7HE CBD C(CC[5a]HH)(COO)(H)2 +7HE CGD C(CCHH)(O)2 +7HE O1D O(CCO) +7HE O2D O(CCO) +7HE HHA H(CC[5a]2) +7HE HHB H(CC[5a]2) +7HE HHC H(CC[5a]2) +7HE HHD H(CC[5a]2) +7HE HMA1 H(CC[5a]HH) +7HE HMA2 H(CC[5a]HH) +7HE HMA3 H(CC[5a]HH) +7HE HAA1 H(CC[5a]HH) +7HE HAA2 H(CC[5a]HH) +7HE HAA3 H(CC[5a]HH) +7HE HMB1 H(CC[5a]HH) +7HE HMB2 H(CC[5a]HH) +7HE HMB3 H(CC[5a]HH) +7HE HAB H(CC[5a]C) +7HE HBB1 H(CCH) +7HE HBB2 H(CCH) +7HE HMC1 H(CC[5a]HH) +7HE HMC2 H(CC[5a]HH) +7HE HMC3 H(CC[5a]HH) +7HE HAC H(CC[5a]C) +7HE HBC1 H(CCH) +7HE HBC2 H(CCH) +7HE HMD1 H(CC[5a]HH) +7HE HMD2 H(CC[5a]HH) +7HE HMD3 H(CC[5a]HH) +7HE HAD1 H(CC[5a]CH) +7HE HAD2 H(CC[5a]CH) +7HE HBD1 H(CCCH) +7HE HBD2 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -7HE FE ND single 1.945 0.020 1.945 0.020 -7HE NC FE single 1.945 0.020 1.945 0.020 -7HE NA FE single 1.945 0.020 1.945 0.020 -7HE NB FE single 1.945 0.020 1.945 0.020 -7HE CHA C4D double 1.483 0.020 1.483 0.020 -7HE CHA C1A single 1.483 0.020 1.483 0.020 -7HE HHA CHA single 1.082 0.013 0.975 0.010 -7HE CHB C4A single 1.483 0.020 1.483 0.020 -7HE CHB C1B double 1.483 0.020 1.483 0.020 -7HE HHB CHB single 1.082 0.013 0.975 0.010 -7HE CHC C1C single 1.483 0.020 1.483 0.020 -7HE CHC C4B double 1.483 0.020 1.483 0.020 -7HE HHC CHC single 1.082 0.013 0.975 0.010 -7HE CHD C1D double 1.483 0.020 1.483 0.020 -7HE CHD C4C single 1.483 0.020 1.483 0.020 -7HE HHD CHD single 1.082 0.013 0.975 0.010 -7HE NA C1A single 1.455 0.020 1.455 0.020 -7HE C4A NA single 1.455 0.020 1.455 0.020 -7HE C1A C2A double 1.490 0.020 1.490 0.020 -7HE CAA C2A single 1.506 0.020 1.506 0.020 -7HE C2A C3A single 1.490 0.020 1.490 0.020 -7HE C3A C4A double 1.490 0.020 1.490 0.020 -7HE CMA C3A single 1.506 0.020 1.506 0.020 -7HE HMA1 CMA single 1.089 0.010 0.989 0.005 -7HE HMA2 CMA single 1.089 0.010 0.989 0.005 -7HE HMA3 CMA single 1.089 0.010 0.989 0.005 -7HE HAA1 CAA single 1.089 0.010 0.989 0.005 -7HE HAA2 CAA single 1.089 0.010 0.989 0.005 -7HE HAA3 CAA single 1.089 0.010 0.989 0.005 -7HE C4B NB single 1.455 0.020 1.455 0.020 -7HE NB C1B single 1.455 0.020 1.455 0.020 -7HE C1B C2B single 1.490 0.020 1.490 0.020 -7HE C2B C3B double 1.490 0.020 1.490 0.020 -7HE CMB C2B single 1.506 0.020 1.506 0.020 -7HE C3B C4B single 1.490 0.020 1.490 0.020 -7HE CAB C3B single 1.483 0.020 1.483 0.020 -7HE HMB1 CMB single 1.089 0.010 0.989 0.005 -7HE HMB2 CMB single 1.089 0.010 0.989 0.005 -7HE HMB3 CMB single 1.089 0.010 0.989 0.005 -7HE CBB CAB double 1.320 0.020 1.320 0.020 -7HE HAB CAB single 1.082 0.013 0.975 0.010 -7HE HBB1 CBB single 1.082 0.013 0.975 0.010 -7HE HBB2 CBB single 1.082 0.013 0.975 0.010 -7HE C4C NC single 1.455 0.020 1.455 0.020 -7HE NC C1C single 1.455 0.020 1.455 0.020 -7HE C1C C2C double 1.490 0.020 1.490 0.020 -7HE C2C C3C single 1.490 0.020 1.490 0.020 -7HE CMC C2C single 1.506 0.020 1.506 0.020 -7HE CAC C3C single 1.483 0.020 1.483 0.020 -7HE C3C C4C double 1.490 0.020 1.490 0.020 -7HE HMC1 CMC single 1.089 0.010 0.989 0.005 -7HE HMC2 CMC single 1.089 0.010 0.989 0.005 -7HE HMC3 CMC single 1.089 0.010 0.989 0.005 -7HE CBC CAC double 1.320 0.020 1.320 0.020 -7HE HAC CAC single 1.082 0.013 0.975 0.010 -7HE HBC1 CBC single 1.082 0.013 0.975 0.010 -7HE HBC2 CBC single 1.082 0.013 0.975 0.010 -7HE ND C1D single 1.455 0.020 1.455 0.020 -7HE ND C4D single 1.455 0.020 1.455 0.020 -7HE C1D C2D single 1.490 0.020 1.490 0.020 -7HE CMD C2D single 1.506 0.020 1.506 0.020 -7HE C2D C3D double 1.490 0.020 1.490 0.020 -7HE C3D CAD single 1.510 0.020 1.510 0.020 -7HE C4D C3D single 1.490 0.020 1.490 0.020 -7HE HMD1 CMD single 1.089 0.010 0.989 0.005 -7HE HMD2 CMD single 1.089 0.010 0.989 0.005 -7HE HMD3 CMD single 1.089 0.010 0.989 0.005 -7HE CAD CBD single 1.524 0.020 1.524 0.020 -7HE HAD1 CAD single 1.089 0.010 0.989 0.005 -7HE HAD2 CAD single 1.089 0.010 0.989 0.005 -7HE CBD CGD single 1.510 0.020 1.510 0.020 -7HE HBD1 CBD single 1.089 0.010 0.989 0.005 -7HE HBD2 CBD single 1.089 0.010 0.989 0.005 -7HE O1D CGD deloc 1.250 0.020 1.250 0.020 -7HE CGD O2D deloc 1.250 0.020 1.250 0.020 +7HE FE ND SINGLE n 2.04 0.09 2.04 0.09 +7HE FE NC SINGLE n 2.04 0.09 2.04 0.09 +7HE FE NA SINGLE n 2.04 0.09 2.04 0.09 +7HE FE NB SINGLE n 2.04 0.09 2.04 0.09 +7HE CHA C4D DOUBLE n 1.393 0.0200 1.393 0.0200 +7HE CHA C1A SINGLE n 1.393 0.0200 1.393 0.0200 +7HE CHB C4A SINGLE n 1.393 0.0200 1.393 0.0200 +7HE CHB C1B DOUBLE n 1.393 0.0200 1.393 0.0200 +7HE CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +7HE CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +7HE CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +7HE CHD C4C SINGLE n 1.407 0.0200 1.407 0.0200 +7HE NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +7HE NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +7HE C1A C2A DOUBLE y 1.361 0.0165 1.361 0.0165 +7HE C2A CAA SINGLE n 1.501 0.0106 1.501 0.0106 +7HE C2A C3A SINGLE y 1.380 0.0200 1.380 0.0200 +7HE C3A C4A DOUBLE y 1.361 0.0165 1.361 0.0165 +7HE C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +7HE NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +7HE NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +7HE C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +7HE C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 +7HE C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +7HE C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +7HE C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +7HE CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +7HE NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +7HE NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +7HE C1C C2C DOUBLE y 1.379 0.0175 1.379 0.0175 +7HE C2C C3C SINGLE y 1.401 0.0200 1.401 0.0200 +7HE C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +7HE C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +7HE C3C C4C DOUBLE y 1.388 0.0111 1.388 0.0111 +7HE CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +7HE ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +7HE ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +7HE C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +7HE C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +7HE C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +7HE C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +7HE C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +7HE CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +7HE CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +7HE CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +7HE CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +7HE CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +7HE CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +7HE CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +7HE CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +7HE CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +7HE CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +7HE CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +7HE CAA HAA1 SINGLE n 1.092 0.0100 0.971 0.0135 +7HE CAA HAA2 SINGLE n 1.092 0.0100 0.971 0.0135 +7HE CAA HAA3 SINGLE n 1.092 0.0100 0.971 0.0135 +7HE CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +7HE CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +7HE CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +7HE CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +7HE CBB HBB1 SINGLE n 1.085 0.0150 0.943 0.0100 +7HE CBB HBB2 SINGLE n 1.085 0.0150 0.943 0.0100 +7HE CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +7HE CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +7HE CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +7HE CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +7HE CBC HBC1 SINGLE n 1.085 0.0150 0.943 0.0100 +7HE CBC HBC2 SINGLE n 1.085 0.0150 0.943 0.0100 +7HE CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +7HE CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +7HE CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +7HE CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +7HE CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +7HE CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +7HE CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -263,141 +337,141 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -7HE O2D CGD O1D 123.000 3.000 -7HE O2D CGD CBD 118.500 3.000 -7HE O1D CGD CBD 118.500 3.000 -7HE CGD CBD HBD1 109.470 3.000 -7HE CGD CBD HBD2 109.470 3.000 -7HE CGD CBD CAD 109.470 3.000 -7HE HBD1 CBD HBD2 107.900 3.000 -7HE HBD1 CBD CAD 109.470 3.000 -7HE HBD2 CBD CAD 109.470 3.000 -7HE CBD CAD HAD1 109.470 3.000 -7HE CBD CAD HAD2 109.470 3.000 -7HE CBD CAD C3D 109.470 3.000 -7HE HAD1 CAD HAD2 107.900 3.000 -7HE HAD1 CAD C3D 109.470 3.000 -7HE HAD2 CAD C3D 109.470 3.000 -7HE CAD C3D C2D 126.000 3.000 -7HE CAD C3D C4D 126.000 3.000 -7HE C2D C3D C4D 108.000 3.000 -7HE C3D C2D CMD 126.000 3.000 -7HE C3D C2D C1D 108.000 3.000 -7HE CMD C2D C1D 126.000 3.000 -7HE C2D CMD HMD3 109.470 3.000 -7HE C2D CMD HMD2 109.470 3.000 -7HE C2D CMD HMD1 109.470 3.000 -7HE HMD3 CMD HMD2 109.470 3.000 -7HE HMD3 CMD HMD1 109.470 3.000 -7HE HMD2 CMD HMD1 109.470 3.000 -7HE C2D C1D CHD 117.000 3.000 -7HE C2D C1D ND 108.000 3.000 -7HE CHD C1D ND 108.000 3.000 -7HE C1D CHD HHD 120.000 3.000 -7HE C1D CHD C4C 120.000 3.000 -7HE HHD CHD C4C 120.000 3.000 -7HE C3D C4D CHA 117.000 3.000 -7HE C3D C4D ND 108.000 3.000 -7HE CHA C4D ND 108.000 3.000 -7HE C4D CHA HHA 120.000 3.000 -7HE C4D CHA C1A 120.000 3.000 -7HE HHA CHA C1A 120.000 3.000 -7HE C4D ND FE 109.500 3.000 -7HE C4D ND C1D 109.500 3.000 -7HE FE ND C1D 109.500 3.000 -7HE ND FE NA 90.000 3.000 -7HE ND FE NC 90.000 3.000 -7HE ND FE NB 90.000 3.000 -7HE NA FE NC 90.000 3.000 -7HE NA FE NB 90.000 3.000 -7HE NC FE NB 90.000 3.000 -7HE FE NA C4A 109.500 3.000 -7HE FE NA C1A 109.500 3.000 -7HE C4A NA C1A 109.500 3.000 -7HE NA C4A C3A 108.000 3.000 -7HE NA C4A CHB 108.000 3.000 -7HE C3A C4A CHB 117.000 3.000 -7HE C4A C3A CMA 126.000 3.000 -7HE C4A C3A C2A 108.000 3.000 -7HE CMA C3A C2A 126.000 3.000 -7HE C3A CMA HMA3 109.470 3.000 -7HE C3A CMA HMA2 109.470 3.000 -7HE C3A CMA HMA1 109.470 3.000 -7HE HMA3 CMA HMA2 109.470 3.000 -7HE HMA3 CMA HMA1 109.470 3.000 -7HE HMA2 CMA HMA1 109.470 3.000 -7HE C3A C2A CAA 126.000 3.000 -7HE C3A C2A C1A 108.000 3.000 -7HE CAA C2A C1A 126.000 3.000 -7HE C2A CAA HAA3 109.470 3.000 -7HE C2A CAA HAA2 109.470 3.000 -7HE C2A CAA HAA1 109.470 3.000 -7HE HAA3 CAA HAA2 109.470 3.000 -7HE HAA3 CAA HAA1 109.470 3.000 -7HE HAA2 CAA HAA1 109.470 3.000 -7HE C2A C1A CHA 117.000 3.000 -7HE C2A C1A NA 108.000 3.000 -7HE CHA C1A NA 108.000 3.000 -7HE FE NC C4C 109.500 3.000 -7HE FE NC C1C 109.500 3.000 -7HE C4C NC C1C 109.500 3.000 -7HE NC C4C C3C 108.000 3.000 -7HE NC C4C CHD 108.000 3.000 -7HE C3C C4C CHD 117.000 3.000 -7HE C4C C3C CAC 117.000 3.000 -7HE C4C C3C C2C 108.000 3.000 -7HE CAC C3C C2C 117.000 3.000 -7HE C3C CAC HAC 120.000 3.000 -7HE C3C CAC CBC 120.000 3.000 -7HE HAC CAC CBC 120.000 3.000 -7HE CAC CBC HBC2 120.000 3.000 -7HE CAC CBC HBC1 120.000 3.000 -7HE HBC2 CBC HBC1 120.000 3.000 -7HE C3C C2C CMC 126.000 3.000 -7HE C3C C2C C1C 108.000 3.000 -7HE CMC C2C C1C 126.000 3.000 -7HE C2C CMC HMC3 109.470 3.000 -7HE C2C CMC HMC2 109.470 3.000 -7HE C2C CMC HMC1 109.470 3.000 -7HE HMC3 CMC HMC2 109.470 3.000 -7HE HMC3 CMC HMC1 109.470 3.000 -7HE HMC2 CMC HMC1 109.470 3.000 -7HE C2C C1C CHC 117.000 3.000 -7HE C2C C1C NC 108.000 3.000 -7HE CHC C1C NC 108.000 3.000 -7HE C1C CHC HHC 120.000 3.000 -7HE C1C CHC C4B 120.000 3.000 -7HE HHC CHC C4B 120.000 3.000 -7HE FE NB C4B 109.500 3.000 -7HE FE NB C1B 109.500 3.000 -7HE C4B NB C1B 109.500 3.000 -7HE NB C4B C3B 108.000 3.000 -7HE NB C4B CHC 108.000 3.000 -7HE C3B C4B CHC 117.000 3.000 -7HE C4B C3B CAB 117.000 3.000 -7HE C4B C3B C2B 108.000 3.000 -7HE CAB C3B C2B 117.000 3.000 -7HE C3B CAB HAB 120.000 3.000 -7HE C3B CAB CBB 120.000 3.000 -7HE HAB CAB CBB 120.000 3.000 -7HE CAB CBB HBB2 120.000 3.000 -7HE CAB CBB HBB1 120.000 3.000 -7HE HBB2 CBB HBB1 120.000 3.000 -7HE C3B C2B CMB 126.000 3.000 -7HE C3B C2B C1B 108.000 3.000 -7HE CMB C2B C1B 126.000 3.000 -7HE C2B CMB HMB3 109.470 3.000 -7HE C2B CMB HMB2 109.470 3.000 -7HE C2B CMB HMB1 109.470 3.000 -7HE HMB3 CMB HMB2 109.470 3.000 -7HE HMB3 CMB HMB1 109.470 3.000 -7HE HMB2 CMB HMB1 109.470 3.000 -7HE C2B C1B CHB 117.000 3.000 -7HE C2B C1B NB 108.000 3.000 -7HE CHB C1B NB 108.000 3.000 -7HE C1B CHB HHB 120.000 3.000 -7HE C1B CHB C4A 120.000 3.000 -7HE HHB CHB C4A 120.000 3.000 +7HE FE ND C1D 127.3755 5.0 +7HE FE ND C4D 127.3755 5.0 +7HE FE NC C4C 127.1020 5.0 +7HE FE NC C1C 127.1020 5.0 +7HE FE NA C1A 127.3755 5.0 +7HE FE NA C4A 127.3755 5.0 +7HE FE NB C4B 127.1020 5.0 +7HE FE NB C1B 127.1020 5.0 +7HE C4D CHA C1A 124.237 3.00 +7HE C4D CHA HHA 117.882 3.00 +7HE C1A CHA HHA 117.882 3.00 +7HE C4A CHB C1B 124.237 3.00 +7HE C4A CHB HHB 117.882 3.00 +7HE C1B CHB HHB 117.882 3.00 +7HE C1C CHC C4B 124.237 3.00 +7HE C1C CHC HHC 117.882 3.00 +7HE C4B CHC HHC 117.882 3.00 +7HE C1D CHD C4C 124.237 3.00 +7HE C1D CHD HHD 117.882 3.00 +7HE C4C CHD HHD 117.882 3.00 +7HE C1A NA C4A 105.249 3.00 +7HE CHA C1A NA 122.751 3.00 +7HE CHA C1A C2A 128.506 3.00 +7HE NA C1A C2A 108.743 1.50 +7HE C1A C2A CAA 126.795 1.50 +7HE C1A C2A C3A 108.632 3.00 +7HE CAA C2A C3A 124.573 2.35 +7HE C2A C3A C4A 108.632 3.00 +7HE C2A C3A CMA 124.573 2.35 +7HE C4A C3A CMA 126.795 1.50 +7HE CHB C4A NA 122.751 3.00 +7HE CHB C4A C3A 128.506 3.00 +7HE NA C4A C3A 108.743 1.50 +7HE C3A CMA HMA1 109.572 1.50 +7HE C3A CMA HMA2 109.572 1.50 +7HE C3A CMA HMA3 109.572 1.50 +7HE HMA1 CMA HMA2 109.322 1.87 +7HE HMA1 CMA HMA3 109.322 1.87 +7HE HMA2 CMA HMA3 109.322 1.87 +7HE C2A CAA HAA1 109.572 1.50 +7HE C2A CAA HAA2 109.572 1.50 +7HE C2A CAA HAA3 109.572 1.50 +7HE HAA1 CAA HAA2 109.322 1.87 +7HE HAA1 CAA HAA3 109.322 1.87 +7HE HAA2 CAA HAA3 109.322 1.87 +7HE C4B NB C1B 105.796 3.00 +7HE CHB C1B NB 122.477 3.00 +7HE CHB C1B C2B 128.232 3.00 +7HE NB C1B C2B 109.291 1.50 +7HE C1B C2B C3B 108.186 3.00 +7HE C1B C2B CMB 126.778 1.50 +7HE C3B C2B CMB 125.036 3.00 +7HE C2B C3B C4B 107.432 3.00 +7HE C2B C3B CAB 125.770 3.00 +7HE C4B C3B CAB 126.798 3.00 +7HE CHC C4B NB 121.757 3.00 +7HE CHC C4B C3B 128.949 3.00 +7HE NB C4B C3B 109.294 2.29 +7HE C2B CMB HMB1 109.572 1.50 +7HE C2B CMB HMB2 109.572 1.50 +7HE C2B CMB HMB3 109.572 1.50 +7HE HMB1 CMB HMB2 109.322 1.87 +7HE HMB1 CMB HMB3 109.322 1.87 +7HE HMB2 CMB HMB3 109.322 1.87 +7HE C3B CAB CBB 127.109 3.00 +7HE C3B CAB HAB 116.019 1.61 +7HE CBB CAB HAB 116.872 2.59 +7HE CAB CBB HBB1 119.970 1.50 +7HE CAB CBB HBB2 119.970 1.50 +7HE HBB1 CBB HBB2 120.061 1.50 +7HE C4C NC C1C 105.796 3.00 +7HE CHC C1C NC 122.477 3.00 +7HE CHC C1C C2C 128.232 3.00 +7HE NC C1C C2C 109.291 1.50 +7HE C1C C2C C3C 108.186 3.00 +7HE C1C C2C CMC 126.778 1.50 +7HE C3C C2C CMC 125.036 3.00 +7HE C2C C3C CAC 125.770 3.00 +7HE C2C C3C C4C 107.432 3.00 +7HE CAC C3C C4C 126.798 3.00 +7HE CHD C4C NC 121.757 3.00 +7HE CHD C4C C3C 128.949 3.00 +7HE NC C4C C3C 109.294 2.29 +7HE C2C CMC HMC1 109.572 1.50 +7HE C2C CMC HMC2 109.572 1.50 +7HE C2C CMC HMC3 109.572 1.50 +7HE HMC1 CMC HMC2 109.322 1.87 +7HE HMC1 CMC HMC3 109.322 1.87 +7HE HMC2 CMC HMC3 109.322 1.87 +7HE C3C CAC CBC 127.109 3.00 +7HE C3C CAC HAC 116.019 1.61 +7HE CBC CAC HAC 116.872 2.59 +7HE CAC CBC HBC1 119.970 1.50 +7HE CAC CBC HBC2 119.970 1.50 +7HE HBC1 CBC HBC2 120.061 1.50 +7HE C1D ND C4D 105.249 3.00 +7HE CHD C1D ND 122.751 3.00 +7HE CHD C1D C2D 128.506 3.00 +7HE ND C1D C2D 108.743 1.50 +7HE C1D C2D CMD 126.624 1.50 +7HE C1D C2D C3D 108.632 3.00 +7HE CMD C2D C3D 124.744 3.00 +7HE C2D C3D CAD 125.990 1.50 +7HE C2D C3D C4D 108.632 3.00 +7HE CAD C3D C4D 125.377 3.00 +7HE CHA C4D ND 122.751 3.00 +7HE CHA C4D C3D 128.506 3.00 +7HE ND C4D C3D 108.743 1.50 +7HE C2D CMD HMD1 109.572 1.50 +7HE C2D CMD HMD2 109.572 1.50 +7HE C2D CMD HMD3 109.572 1.50 +7HE HMD1 CMD HMD2 109.322 1.87 +7HE HMD1 CMD HMD3 109.322 1.87 +7HE HMD2 CMD HMD3 109.322 1.87 +7HE C3D CAD CBD 113.932 3.00 +7HE C3D CAD HAD1 109.001 1.50 +7HE C3D CAD HAD2 109.001 1.50 +7HE CBD CAD HAD1 108.631 1.50 +7HE CBD CAD HAD2 108.631 1.50 +7HE HAD1 CAD HAD2 107.419 2.31 +7HE CAD CBD CGD 114.716 3.00 +7HE CAD CBD HBD1 108.790 1.50 +7HE CAD CBD HBD2 108.790 1.50 +7HE CGD CBD HBD1 108.586 1.50 +7HE CGD CBD HBD2 108.586 1.50 +7HE HBD1 CBD HBD2 107.505 1.50 +7HE CBD CGD O1D 117.968 3.00 +7HE CBD CGD O2D 117.968 3.00 +7HE O1D CGD O2D 124.063 1.82 +7HE NA FE ND 89.77 6.92 +7HE NA FE NB 89.77 6.92 +7HE NA FE NC 172.48 12.51 +7HE ND FE NB 172.48 12.51 +7HE ND FE NC 89.77 6.92 +7HE NB FE NC 89.77 6.92 loop_ _chem_comp_tor.comp_id @@ -409,144 +483,174 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -7HE var_1 O2D CGD CBD CAD -179.976 20.000 3 -7HE var_2 CGD CBD CAD C3D 179.993 20.000 3 -7HE var_3 CBD CAD C3D C4D -85.011 20.000 2 -7HE CONST_1 CAD C3D C2D C1D 180.000 0.000 0 -7HE var_4 C3D C2D CMD HMD1 -89.931 20.000 1 -7HE CONST_2 C3D C2D C1D CHD 180.000 0.000 0 -7HE var_5 C2D C1D CHD C4C -178.865 20.000 1 -7HE var_6 C1D CHD C4C NC -10.022 20.000 1 -7HE CONST_3 CAD C3D C4D ND 180.000 0.000 0 -7HE var_7 C3D C4D CHA C1A 178.424 20.000 1 -7HE var_8 C4D CHA C1A C2A -172.427 20.000 1 -7HE CONST_4 C3D C4D ND FE 0.000 0.000 0 -7HE CONST_5 C4D ND C1D C2D 36.528 0.000 0 -7HE var_9 C4D ND FE NB -105.408 20.000 1 -7HE var_10 ND FE NA C4A -148.278 20.000 1 -7HE CONST_6 FE NA C1A C2A 0.000 0.000 0 -7HE CONST_7 FE NA C4A C3A 0.000 0.000 0 -7HE CONST_8 NA C4A C3A C2A 0.000 0.000 0 -7HE var_11 C4A C3A CMA HMA1 -90.061 20.000 1 -7HE CONST_9 C4A C3A C2A C1A 0.000 0.000 0 -7HE var_12 C3A C2A CAA HAA1 -90.003 20.000 1 -7HE CONST_10 C3A C2A C1A CHA 180.000 0.000 0 -7HE var_13 ND FE NC C4C -6.904 20.000 1 -7HE CONST_11 FE NC C1C C2C 0.000 0.000 0 -7HE CONST_12 FE NC C4C C3C 0.000 0.000 0 -7HE CONST_13 NC C4C C3C C2C 0.000 0.000 0 -7HE var_14 C4C C3C CAC CBC 130.036 20.000 1 -7HE CONST_14 C3C CAC CBC HBC1 -0.081 0.000 0 -7HE CONST_15 C4C C3C C2C C1C 0.000 0.000 0 -7HE var_15 C3C C2C CMC HMC1 -89.995 20.000 1 -7HE CONST_16 C3C C2C C1C CHC 180.000 0.000 0 -7HE var_16 C2C C1C CHC C4B -171.369 20.000 1 -7HE var_17 C1C CHC C4B NB 6.196 20.000 1 -7HE var_18 ND FE NB C4B -105.706 20.000 1 -7HE CONST_17 FE NB C1B C2B 0.000 0.000 0 -7HE CONST_18 FE NB C4B C3B 0.000 0.000 0 -7HE CONST_19 NB C4B C3B C2B 0.000 0.000 0 -7HE var_19 C4B C3B CAB CBB 0.044 20.000 1 -7HE CONST_20 C3B CAB CBB HBB1 179.987 0.000 0 -7HE CONST_21 C4B C3B C2B C1B 0.000 0.000 0 -7HE var_20 C3B C2B CMB HMB1 -89.993 20.000 1 -7HE CONST_22 C3B C2B C1B CHB 180.000 0.000 0 -7HE var_21 C2B C1B CHB C4A 179.673 20.000 1 -7HE var_22 C1B CHB C4A NA -10.080 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -7HE chir_01 NA FE C1A C4A positiv -7HE chir_02 NB FE C1B C4B negativ -7HE chir_03 NC FE C1C C4C positiv -7HE chir_04 ND FE C1D C4D negativ +7HE sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +7HE sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +7HE const_0 CHB C1B NB C4B 180.000 0.0 1 +7HE const_1 CHC C4B NB C1B 180.000 0.0 1 +7HE const_2 CHB C1B C2B CMB 0.000 0.0 1 +7HE const_3 CMB C2B C3B CAB 0.000 0.0 1 +7HE sp2_sp3_1 C1B C2B CMB HMB1 150.000 20.0 6 +7HE const_4 CAB C3B C4B CHC 0.000 0.0 1 +7HE sp2_sp2_3 C2B C3B CAB CBB 180.000 5.0 2 +7HE sp2_sp2_4 C3B CAB CBB HBB1 180.000 5.0 2 +7HE const_5 CHC C1C NC C4C 180.000 0.0 1 +7HE const_6 CHD C4C NC C1C 180.000 0.0 1 +7HE sp2_sp2_5 NB C1B CHB C4A 0.000 5.0 2 +7HE sp2_sp2_6 NA C4A CHB C1B 0.000 5.0 2 +7HE const_7 CHC C1C C2C CMC 0.000 0.0 1 +7HE const_8 CMC C2C C3C CAC 0.000 0.0 1 +7HE sp2_sp3_2 C1C C2C CMC HMC1 150.000 20.0 6 +7HE const_9 CAC C3C C4C CHD 0.000 0.0 1 +7HE sp2_sp2_7 C2C C3C CAC CBC 180.000 5.0 2 +7HE sp2_sp2_8 C3C CAC CBC HBC1 180.000 5.0 2 +7HE const_10 CHD C1D ND C4D 180.000 0.0 1 +7HE const_11 CHA C4D ND C1D 180.000 0.0 1 +7HE const_12 CHD C1D C2D CMD 0.000 0.0 1 +7HE const_13 CMD C2D C3D CAD 0.000 0.0 1 +7HE sp2_sp3_3 C1D C2D CMD HMD1 150.000 20.0 6 +7HE sp2_sp2_9 NB C4B CHC C1C 0.000 5.0 2 +7HE sp2_sp2_10 NC C1C CHC C4B 0.000 5.0 2 +7HE const_14 CAD C3D C4D CHA 0.000 0.0 1 +7HE sp2_sp3_4 C2D C3D CAD CBD -90.000 20.0 6 +7HE sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 +7HE sp2_sp3_5 O1D CGD CBD CAD 120.000 20.0 6 +7HE sp2_sp2_11 NC C4C CHD C1D 0.000 5.0 2 +7HE sp2_sp2_12 ND C1D CHD C4C 0.000 5.0 2 +7HE const_15 CHA C1A NA C4A 180.000 0.0 1 +7HE const_16 CHB C4A NA C1A 180.000 0.0 1 +7HE const_17 CHA C1A C2A CAA 0.000 0.0 1 +7HE sp2_sp3_6 C1A C2A CAA HAA1 150.000 20.0 6 +7HE const_18 CAA C2A C3A CMA 0.000 0.0 1 +7HE const_19 CMA C3A C4A CHB 0.000 0.0 1 +7HE sp2_sp3_7 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -7HE plan-1 CHA 0.020 -7HE plan-1 C1A 0.020 -7HE plan-1 C4D 0.020 -7HE plan-1 HHA 0.020 -7HE plan-2 CHB 0.020 -7HE plan-2 C4A 0.020 -7HE plan-2 C1B 0.020 -7HE plan-2 HHB 0.020 -7HE plan-3 CHC 0.020 -7HE plan-3 C4B 0.020 -7HE plan-3 C1C 0.020 -7HE plan-3 HHC 0.020 -7HE plan-4 CHD 0.020 -7HE plan-4 C4C 0.020 -7HE plan-4 C1D 0.020 -7HE plan-4 HHD 0.020 -7HE plan-5 C1A 0.020 -7HE plan-5 CHA 0.020 -7HE plan-5 NA 0.020 -7HE plan-5 C2A 0.020 -7HE plan-5 C3A 0.020 -7HE plan-5 C4A 0.020 -7HE plan-5 CAA 0.020 -7HE plan-5 CMA 0.020 -7HE plan-5 CHB 0.020 -7HE plan-5 HHA 0.020 -7HE plan-5 HHB 0.020 -7HE plan-6 C1B 0.020 -7HE plan-6 CHB 0.020 -7HE plan-6 NB 0.020 -7HE plan-6 C2B 0.020 -7HE plan-6 C3B 0.020 -7HE plan-6 C4B 0.020 -7HE plan-6 CMB 0.020 -7HE plan-6 CAB 0.020 -7HE plan-6 CHC 0.020 -7HE plan-6 HHB 0.020 -7HE plan-6 HAB 0.020 -7HE plan-6 HHC 0.020 -7HE plan-7 CAB 0.020 -7HE plan-7 C3B 0.020 -7HE plan-7 CBB 0.020 -7HE plan-7 HAB 0.020 -7HE plan-7 HBB1 0.020 -7HE plan-7 HBB2 0.020 -7HE plan-8 C1C 0.020 -7HE plan-8 CHC 0.020 -7HE plan-8 NC 0.020 -7HE plan-8 C2C 0.020 -7HE plan-8 C3C 0.020 -7HE plan-8 C4C 0.020 -7HE plan-8 CMC 0.020 -7HE plan-8 CAC 0.020 -7HE plan-8 CHD 0.020 -7HE plan-8 HHC 0.020 -7HE plan-8 HAC 0.020 -7HE plan-8 HHD 0.020 -7HE plan-9 CAC 0.020 -7HE plan-9 C3C 0.020 -7HE plan-9 CBC 0.020 -7HE plan-9 HAC 0.020 -7HE plan-9 HBC1 0.020 -7HE plan-9 HBC2 0.020 -7HE plan-10 C1D 0.020 -7HE plan-10 CHD 0.020 -7HE plan-10 ND 0.020 -7HE plan-10 C2D 0.020 -7HE plan-10 C3D 0.020 -7HE plan-10 C4D 0.020 -7HE plan-10 CMD 0.020 -7HE plan-10 CAD 0.020 -7HE plan-10 CHA 0.020 -7HE plan-10 HHD 0.020 -7HE plan-10 HHA 0.020 -7HE plan-11 CGD 0.020 -7HE plan-11 CBD 0.020 -7HE plan-11 O1D 0.020 -7HE plan-11 O2D 0.020 +7HE plan-14 FE 0.060 +7HE plan-14 ND 0.060 +7HE plan-14 C1D 0.060 +7HE plan-14 C4D 0.060 +7HE plan-15 FE 0.060 +7HE plan-15 NC 0.060 +7HE plan-15 C4C 0.060 +7HE plan-15 C1C 0.060 +7HE plan-16 FE 0.060 +7HE plan-16 NA 0.060 +7HE plan-16 C1A 0.060 +7HE plan-16 C4A 0.060 +7HE plan-17 FE 0.060 +7HE plan-17 NB 0.060 +7HE plan-17 C4B 0.060 +7HE plan-17 C1B 0.060 +7HE plan-1 C1B 0.020 +7HE plan-1 C2B 0.020 +7HE plan-1 C3B 0.020 +7HE plan-1 C4B 0.020 +7HE plan-1 CAB 0.020 +7HE plan-1 CHB 0.020 +7HE plan-1 CHC 0.020 +7HE plan-1 CMB 0.020 +7HE plan-1 NB 0.020 +7HE plan-2 C1C 0.020 +7HE plan-2 C2C 0.020 +7HE plan-2 C3C 0.020 +7HE plan-2 C4C 0.020 +7HE plan-2 CAC 0.020 +7HE plan-2 CHC 0.020 +7HE plan-2 CHD 0.020 +7HE plan-2 CMC 0.020 +7HE plan-2 NC 0.020 +7HE plan-3 C1D 0.020 +7HE plan-3 C2D 0.020 +7HE plan-3 C3D 0.020 +7HE plan-3 C4D 0.020 +7HE plan-3 CAD 0.020 +7HE plan-3 CHA 0.020 +7HE plan-3 CHD 0.020 +7HE plan-3 CMD 0.020 +7HE plan-3 ND 0.020 +7HE plan-4 C1A 0.020 +7HE plan-4 C2A 0.020 +7HE plan-4 C3A 0.020 +7HE plan-4 C4A 0.020 +7HE plan-4 CAA 0.020 +7HE plan-4 CHA 0.020 +7HE plan-4 CHB 0.020 +7HE plan-4 CMA 0.020 +7HE plan-4 NA 0.020 +7HE plan-5 C1A 0.020 +7HE plan-5 C4D 0.020 +7HE plan-5 CHA 0.020 +7HE plan-5 HHA 0.020 +7HE plan-6 C1B 0.020 +7HE plan-6 C4A 0.020 +7HE plan-6 CHB 0.020 +7HE plan-6 HHB 0.020 +7HE plan-7 C1C 0.020 +7HE plan-7 C4B 0.020 +7HE plan-7 CHC 0.020 +7HE plan-7 HHC 0.020 +7HE plan-8 C1D 0.020 +7HE plan-8 C4C 0.020 +7HE plan-8 CHD 0.020 +7HE plan-8 HHD 0.020 +7HE plan-9 C3B 0.020 +7HE plan-9 CAB 0.020 +7HE plan-9 CBB 0.020 +7HE plan-9 HAB 0.020 +7HE plan-10 CAB 0.020 +7HE plan-10 CBB 0.020 +7HE plan-10 HBB1 0.020 +7HE plan-10 HBB2 0.020 +7HE plan-11 C3C 0.020 +7HE plan-11 CAC 0.020 +7HE plan-11 CBC 0.020 +7HE plan-11 HAC 0.020 +7HE plan-12 CAC 0.020 +7HE plan-12 CBC 0.020 +7HE plan-12 HBC1 0.020 +7HE plan-12 HBC2 0.020 +7HE plan-13 CBD 0.020 +7HE plan-13 CGD 0.020 +7HE plan-13 O1D 0.020 +7HE plan-13 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7HE ring-1 NB YES +7HE ring-1 C1B YES +7HE ring-1 C2B YES +7HE ring-1 C3B YES +7HE ring-1 C4B YES +7HE ring-2 NC YES +7HE ring-2 C1C YES +7HE ring-2 C2C YES +7HE ring-2 C3C YES +7HE ring-2 C4C YES +7HE ring-3 ND YES +7HE ring-3 C1D YES +7HE ring-3 C2D YES +7HE ring-3 C3D YES +7HE ring-3 C4D YES +7HE ring-4 NA YES +7HE ring-4 C1A YES +7HE ring-4 C2A YES +7HE ring-4 C3A YES +7HE ring-4 C4A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7HE acedrg 311 'dictionary generator' +7HE 'acedrg_database' 12 'data source' +7HE rdkit 2019.09.1 'Chemoinformatics tool' +7HE servalcat 0.4.93 'optimization tool' +7HE metalCoord 0.1.63 'metal coordination analysis' diff --git a/7/7KI.cif b/7/7KI.cif new file mode 100644 index 000000000..ae566257e --- /dev/null +++ b/7/7KI.cif @@ -0,0 +1,638 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +7KI 7KI "Co-5-octaethyloxaporphyrinium cation" NON-POLYMER 83 40 . + +data_comp_7KI +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +7KI CO1 CO1 CO CO 2.00 -65.515 55.587 -14.672 +7KI C10 C10 C CR5 0 -62.214 58.144 -14.003 +7KI C11 C11 C CR5 0 -61.624 56.931 -13.798 +7KI C12 C12 C CR5 0 -62.596 55.978 -13.992 +7KI C14 C14 C CR5 0 -67.980 58.921 -15.462 +7KI C16 C16 C CR5 0 -65.858 58.612 -14.929 +7KI C19 C19 C C1 0 -64.516 58.828 -14.619 +7KI C21 C21 C CH3 0 -60.754 51.507 -14.761 +7KI C24 C24 C CH2 0 -69.378 51.586 -15.433 +7KI C2 C2 C CR5 0 -69.390 54.156 -15.556 +7KI C3 C3 C CR5 0 -68.442 55.149 -15.379 +7KI N4 N4 N NRD5 -1 -66.417 57.367 -15.003 +7KI C5 C5 C CR5 0 -62.981 52.318 -13.901 +7KI C7 C7 C CR5 0 -65.102 52.568 -14.439 +7KI C8 C8 C CR5 0 -63.281 53.652 -14.043 +7KI C9 C9 C C1 0 -66.433 52.325 -14.753 +7KI C18 C18 C C1 0 -68.637 56.525 -15.496 +7KI C20 C20 C CH2 0 -61.603 51.829 -13.540 +7KI C23 C23 C CH3 0 -64.748 49.623 -12.758 +7KI C26 C26 C CH2 0 -70.839 54.364 -15.925 +7KI C27 C27 C CH3 0 -71.057 54.435 -17.430 +7KI C28 C28 C CH2 0 -69.302 59.559 -15.810 +7KI C29 C29 C CH3 0 -70.170 59.818 -14.586 +7KI C1 C1 C CR5 0 -68.763 52.961 -15.345 +7KI N1 N1 N NRD5 1 -67.237 54.595 -15.059 +7KI C4 C4 C CR5 0 -67.443 53.244 -15.042 +7KI C6 C6 C CR5 0 -64.130 51.627 -14.156 +7KI N2 N2 N NRD5 -1 -64.574 53.824 -14.370 +7KI N3 N3 N NRD5 1 -63.771 56.547 -14.315 +7KI C13 C13 C CR5 0 -63.534 57.890 -14.325 +7KI O1 O1 O O 1 -62.394 54.651 -13.874 +7KI C15 C15 C CR5 0 -66.810 59.576 -15.205 +7KI C17 C17 C CR5 0 -67.726 57.567 -15.329 +7KI C22 C22 C CH2 0 -64.280 50.128 -14.116 +7KI C25 C25 C CH3 0 -69.229 50.962 -16.813 +7KI C30 C30 C CH2 0 -66.594 61.069 -15.229 +7KI C31 C31 C CH3 0 -66.122 61.571 -16.587 +7KI C32 C32 C CH2 0 -61.531 59.483 -13.901 +7KI C33 C33 C CH3 0 -60.994 59.970 -15.239 +7KI C34 C34 C CH2 0 -60.207 56.581 -13.425 +7KI C35 C35 C CH3 0 -59.978 56.580 -11.920 +7KI H1 H1 H H 0 -64.229 59.729 -14.621 +7KI H2 H2 H H 0 -59.883 51.175 -14.475 +7KI H3 H3 H H 0 -60.632 52.314 -15.295 +7KI H4 H4 H H 0 -61.199 50.827 -15.299 +7KI H5 H5 H H 0 -68.953 50.995 -14.770 +7KI H6 H6 H H 0 -70.334 51.633 -15.206 +7KI H7 H7 H H 0 -66.682 51.413 -14.778 +7KI H8 H8 H H 0 -69.515 56.792 -15.721 +7KI H9 H9 H H 0 -61.145 52.517 -13.005 +7KI H10 H10 H H 0 -61.680 51.021 -12.981 +7KI H11 H11 H H 0 -64.837 48.652 -12.784 +7KI H12 H12 H H 0 -65.611 50.021 -12.541 +7KI H13 H13 H H 0 -64.096 49.870 -12.076 +7KI H14 H14 H H 0 -71.384 53.632 -15.559 +7KI H15 H15 H H 0 -71.164 55.198 -15.517 +7KI H16 H16 H H 0 -72.003 54.579 -17.616 +7KI H17 H17 H H 0 -70.770 53.600 -17.842 +7KI H18 H18 H H 0 -70.539 55.174 -17.800 +7KI H19 H19 H H 0 -69.795 58.974 -16.431 +7KI H20 H20 H H 0 -69.146 60.412 -16.276 +7KI H21 H21 H H 0 -71.010 60.229 -14.862 +7KI H22 H22 H H 0 -69.702 60.417 -13.975 +7KI H23 H23 H H 0 -70.355 58.975 -14.133 +7KI H24 H24 H H 0 -63.419 49.704 -14.335 +7KI H25 H25 H H 0 -64.929 49.847 -14.801 +7KI H26 H26 H H 0 -69.639 50.077 -16.818 +7KI H27 H27 H H 0 -68.282 50.881 -17.034 +7KI H28 H28 H H 0 -69.668 51.525 -17.476 +7KI H29 H29 H H 0 -67.432 61.528 -14.993 +7KI H30 H30 H H 0 -65.926 61.314 -14.549 +7KI H31 H31 H H 0 -65.993 62.537 -16.550 +7KI H32 H32 H H 0 -66.791 61.359 -17.263 +7KI H33 H33 H H 0 -65.279 61.141 -16.819 +7KI H34 H34 H H 0 -62.168 60.148 -13.552 +7KI H35 H35 H H 0 -60.786 59.425 -13.260 +7KI H36 H36 H H 0 -60.571 60.841 -15.124 +7KI H37 H37 H H 0 -61.728 60.049 -15.876 +7KI H38 H38 H H 0 -60.337 59.334 -15.578 +7KI H39 H39 H H 0 -59.591 57.226 -13.842 +7KI H40 H40 H H 0 -59.989 55.689 -13.781 +7KI H41 H41 H H 0 -59.045 56.366 -11.732 +7KI H42 H42 H H 0 -60.552 55.912 -11.503 +7KI H43 H43 H H 0 -60.188 57.460 -11.557 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7KI C10 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|O<2>} +7KI C11 C[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(CCHH){1|C<3>} +7KI C12 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(OC[5a]){1|C<3>,1|C<4>} +7KI C14 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +7KI C16 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +7KI C19 C(C[5a]C[5a]N[5a])2(H) +7KI C21 C(CC[5a]HH)(H)3 +7KI C24 C(C[5a]C[5a]2)(CH3)(H)2 +7KI C2 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +7KI C3 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +7KI N4 N[5a](C[5a]C[5a]C)2{2|C<4>} +7KI C5 C[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(CCHH){1|C<3>} +7KI C7 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<4>,1|O<2>} +7KI C8 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(OC[5a]){1|C<3>,1|C<4>} +7KI C9 C(C[5a]C[5a]N[5a])2(H) +7KI C18 C(C[5a]C[5a]N[5a])2(H) +7KI C20 C(C[5a]C[5a]2)(CH3)(H)2 +7KI C23 C(CC[5a]HH)(H)3 +7KI C26 C(C[5a]C[5a]2)(CH3)(H)2 +7KI C27 C(CC[5a]HH)(H)3 +7KI C28 C(C[5a]C[5a]2)(CH3)(H)2 +7KI C29 C(CC[5a]HH)(H)3 +7KI C1 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +7KI N1 N[5a](C[5a]C[5a]C)2{2|C<4>} +7KI C4 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +7KI C6 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|O<2>} +7KI N2 N[5a](C[5a]C[5a]C)(C[5a]C[5a]O){2|C<4>} +7KI N3 N[5a](C[5a]C[5a]C)(C[5a]C[5a]O){2|C<4>} +7KI C13 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<4>,1|O<2>} +7KI O1 O(C[5a]C[5a]N[5a])2 +7KI C15 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +7KI C17 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +7KI C22 C(C[5a]C[5a]2)(CH3)(H)2 +7KI C25 C(CC[5a]HH)(H)3 +7KI C30 C(C[5a]C[5a]2)(CH3)(H)2 +7KI C31 C(CC[5a]HH)(H)3 +7KI C32 C(C[5a]C[5a]2)(CH3)(H)2 +7KI C33 C(CC[5a]HH)(H)3 +7KI C34 C(C[5a]C[5a]2)(CH3)(H)2 +7KI C35 C(CC[5a]HH)(H)3 +7KI H1 H(CC[5a]2) +7KI H2 H(CCHH) +7KI H3 H(CCHH) +7KI H4 H(CCHH) +7KI H5 H(CC[5a]CH) +7KI H6 H(CC[5a]CH) +7KI H7 H(CC[5a]2) +7KI H8 H(CC[5a]2) +7KI H9 H(CC[5a]CH) +7KI H10 H(CC[5a]CH) +7KI H11 H(CCHH) +7KI H12 H(CCHH) +7KI H13 H(CCHH) +7KI H14 H(CC[5a]CH) +7KI H15 H(CC[5a]CH) +7KI H16 H(CCHH) +7KI H17 H(CCHH) +7KI H18 H(CCHH) +7KI H19 H(CC[5a]CH) +7KI H20 H(CC[5a]CH) +7KI H21 H(CCHH) +7KI H22 H(CCHH) +7KI H23 H(CCHH) +7KI H24 H(CC[5a]CH) +7KI H25 H(CC[5a]CH) +7KI H26 H(CCHH) +7KI H27 H(CCHH) +7KI H28 H(CCHH) +7KI H29 H(CC[5a]CH) +7KI H30 H(CC[5a]CH) +7KI H31 H(CCHH) +7KI H32 H(CCHH) +7KI H33 H(CCHH) +7KI H34 H(CC[5a]CH) +7KI H35 H(CC[5a]CH) +7KI H36 H(CCHH) +7KI H37 H(CCHH) +7KI H38 H(CCHH) +7KI H39 H(CC[5a]CH) +7KI H40 H(CC[5a]CH) +7KI H41 H(CCHH) +7KI H42 H(CCHH) +7KI H43 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +7KI N1 CO1 SINGLE n 1.95 0.03 1.95 0.03 +7KI N4 CO1 SINGLE n 1.95 0.03 1.95 0.03 +7KI CO1 N2 SINGLE n 1.95 0.03 1.95 0.03 +7KI CO1 N3 SINGLE n 1.95 0.03 1.95 0.03 +7KI C26 C27 SINGLE n 1.522 0.0170 1.522 0.0170 +7KI C24 C25 SINGLE n 1.522 0.0170 1.522 0.0170 +7KI C30 C31 SINGLE n 1.522 0.0170 1.522 0.0170 +7KI C14 C28 SINGLE n 1.502 0.0103 1.502 0.0103 +7KI C28 C29 SINGLE n 1.522 0.0170 1.522 0.0170 +7KI C2 C26 SINGLE n 1.502 0.0103 1.502 0.0103 +7KI C14 C17 DOUBLE y 1.374 0.0147 1.374 0.0147 +7KI C14 C15 SINGLE y 1.364 0.0112 1.364 0.0112 +7KI C18 C17 SINGLE n 1.393 0.0200 1.393 0.0200 +7KI C3 C18 DOUBLE n 1.393 0.0200 1.393 0.0200 +7KI C2 C3 SINGLE y 1.374 0.0147 1.374 0.0147 +7KI C2 C1 DOUBLE y 1.364 0.0112 1.364 0.0112 +7KI N4 C17 SINGLE y 1.350 0.0200 1.350 0.0200 +7KI C24 C1 SINGLE n 1.502 0.0103 1.502 0.0103 +7KI C15 C30 SINGLE n 1.502 0.0103 1.502 0.0103 +7KI C3 N1 SINGLE y 1.350 0.0200 1.350 0.0200 +7KI C1 C4 SINGLE y 1.374 0.0147 1.374 0.0147 +7KI C32 C33 SINGLE n 1.522 0.0170 1.522 0.0170 +7KI C16 C15 DOUBLE y 1.374 0.0147 1.374 0.0147 +7KI N1 C4 DOUBLE y 1.350 0.0200 1.350 0.0200 +7KI C9 C4 SINGLE n 1.393 0.0200 1.393 0.0200 +7KI C7 C9 DOUBLE n 1.393 0.0200 1.393 0.0200 +7KI C16 N4 SINGLE y 1.350 0.0200 1.350 0.0200 +7KI C16 C19 SINGLE n 1.393 0.0200 1.393 0.0200 +7KI C7 N2 SINGLE y 1.350 0.0200 1.350 0.0200 +7KI C7 C6 SINGLE y 1.374 0.0147 1.374 0.0147 +7KI C6 C22 SINGLE n 1.502 0.0103 1.502 0.0103 +7KI C23 C22 SINGLE n 1.522 0.0170 1.522 0.0170 +7KI C19 C13 DOUBLE n 1.393 0.0200 1.393 0.0200 +7KI C8 N2 SINGLE y 1.331 0.0200 1.331 0.0200 +7KI C5 C6 DOUBLE y 1.371 0.0199 1.371 0.0199 +7KI N3 C13 SINGLE y 1.350 0.0200 1.350 0.0200 +7KI C10 C13 SINGLE y 1.374 0.0147 1.374 0.0147 +7KI C21 C20 SINGLE n 1.522 0.0170 1.522 0.0170 +7KI C10 C32 SINGLE n 1.502 0.0103 1.502 0.0103 +7KI C12 N3 DOUBLE y 1.331 0.0200 1.331 0.0200 +7KI C10 C11 DOUBLE y 1.371 0.0199 1.371 0.0199 +7KI C5 C8 SINGLE y 1.378 0.0200 1.378 0.0200 +7KI C8 O1 DOUBLE n 1.350 0.0103 1.350 0.0103 +7KI C5 C20 SINGLE n 1.503 0.0101 1.503 0.0101 +7KI C11 C12 SINGLE y 1.378 0.0200 1.378 0.0200 +7KI C12 O1 SINGLE n 1.350 0.0103 1.350 0.0103 +7KI C11 C34 SINGLE n 1.503 0.0101 1.503 0.0101 +7KI C34 C35 SINGLE n 1.522 0.0170 1.522 0.0170 +7KI C19 H1 SINGLE n 1.085 0.0150 0.948 0.0107 +7KI C21 H2 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C21 H3 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C21 H4 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C24 H5 SINGLE n 1.092 0.0100 0.985 0.0107 +7KI C24 H6 SINGLE n 1.092 0.0100 0.985 0.0107 +7KI C9 H7 SINGLE n 1.085 0.0150 0.948 0.0107 +7KI C18 H8 SINGLE n 1.085 0.0150 0.948 0.0107 +7KI C20 H9 SINGLE n 1.092 0.0100 0.985 0.0107 +7KI C20 H10 SINGLE n 1.092 0.0100 0.985 0.0107 +7KI C23 H11 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C23 H12 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C23 H13 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C26 H14 SINGLE n 1.092 0.0100 0.985 0.0107 +7KI C26 H15 SINGLE n 1.092 0.0100 0.985 0.0107 +7KI C27 H16 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C27 H17 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C27 H18 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C28 H19 SINGLE n 1.092 0.0100 0.985 0.0107 +7KI C28 H20 SINGLE n 1.092 0.0100 0.985 0.0107 +7KI C29 H21 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C29 H22 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C29 H23 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C22 H24 SINGLE n 1.092 0.0100 0.985 0.0107 +7KI C22 H25 SINGLE n 1.092 0.0100 0.985 0.0107 +7KI C25 H26 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C25 H27 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C25 H28 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C30 H29 SINGLE n 1.092 0.0100 0.985 0.0107 +7KI C30 H30 SINGLE n 1.092 0.0100 0.985 0.0107 +7KI C31 H31 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C31 H32 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C31 H33 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C32 H34 SINGLE n 1.092 0.0100 0.985 0.0107 +7KI C32 H35 SINGLE n 1.092 0.0100 0.985 0.0107 +7KI C33 H36 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C33 H37 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C33 H38 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C34 H39 SINGLE n 1.092 0.0100 0.985 0.0107 +7KI C34 H40 SINGLE n 1.092 0.0100 0.985 0.0107 +7KI C35 H41 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C35 H42 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C35 H43 SINGLE n 1.092 0.0100 0.975 0.0134 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +7KI CO1 N1 C3 127.3755 5.0 +7KI CO1 N1 C4 127.3755 5.0 +7KI CO1 N4 C17 127.3755 5.0 +7KI CO1 N4 C16 127.3755 5.0 +7KI CO1 N2 C7 127.3830 5.0 +7KI CO1 N2 C8 127.3830 5.0 +7KI CO1 N3 C13 127.3830 5.0 +7KI CO1 N3 C12 127.3830 5.0 +7KI C13 C10 C32 125.877 3.00 +7KI C13 C10 C11 108.909 3.00 +7KI C32 C10 C11 125.214 3.00 +7KI C10 C11 C12 107.614 3.00 +7KI C10 C11 C34 127.742 3.00 +7KI C12 C11 C34 124.644 3.00 +7KI N3 C12 C11 109.223 1.50 +7KI N3 C12 O1 121.559 3.00 +7KI C11 C12 O1 129.217 3.00 +7KI C28 C14 C17 125.898 3.00 +7KI C28 C14 C15 125.469 3.00 +7KI C17 C14 C15 108.632 3.00 +7KI C15 C16 N4 108.743 1.50 +7KI C15 C16 C19 128.506 3.00 +7KI N4 C16 C19 122.751 3.00 +7KI C16 C19 C13 124.237 3.00 +7KI C16 C19 H1 117.882 3.00 +7KI C13 C19 H1 117.882 3.00 +7KI C20 C21 H2 109.532 1.50 +7KI C20 C21 H3 109.532 1.50 +7KI C20 C21 H4 109.532 1.50 +7KI H2 C21 H3 109.323 2.47 +7KI H2 C21 H4 109.323 2.47 +7KI H3 C21 H4 109.323 2.47 +7KI C25 C24 C1 112.705 1.50 +7KI C25 C24 H5 108.996 1.50 +7KI C25 C24 H6 108.996 1.50 +7KI C1 C24 H5 109.068 1.50 +7KI C1 C24 H6 109.068 1.50 +7KI H5 C24 H6 107.849 1.50 +7KI C26 C2 C3 125.898 3.00 +7KI C26 C2 C1 125.469 3.00 +7KI C3 C2 C1 108.632 3.00 +7KI C18 C3 C2 128.506 3.00 +7KI C18 C3 N1 122.751 3.00 +7KI C2 C3 N1 108.743 1.50 +7KI C17 N4 C16 105.249 3.00 +7KI C6 C5 C8 107.614 3.00 +7KI C6 C5 C20 127.742 3.00 +7KI C8 C5 C20 124.644 3.00 +7KI C9 C7 N2 122.613 3.00 +7KI C9 C7 C6 128.361 3.00 +7KI N2 C7 C6 109.020 1.50 +7KI N2 C8 C5 109.223 1.50 +7KI N2 C8 O1 121.559 3.00 +7KI C5 C8 O1 129.217 3.00 +7KI C4 C9 C7 124.237 3.00 +7KI C4 C9 H7 117.882 3.00 +7KI C7 C9 H7 117.882 3.00 +7KI C17 C18 C3 124.237 3.00 +7KI C17 C18 H8 117.882 3.00 +7KI C3 C18 H8 117.882 3.00 +7KI C21 C20 C5 112.766 1.50 +7KI C21 C20 H9 108.996 1.50 +7KI C21 C20 H10 108.996 1.50 +7KI C5 C20 H9 109.035 1.50 +7KI C5 C20 H10 109.035 1.50 +7KI H9 C20 H10 107.849 1.50 +7KI C22 C23 H11 109.532 1.50 +7KI C22 C23 H12 109.532 1.50 +7KI C22 C23 H13 109.532 1.50 +7KI H11 C23 H12 109.323 2.47 +7KI H11 C23 H13 109.323 2.47 +7KI H12 C23 H13 109.323 2.47 +7KI C27 C26 C2 112.705 1.50 +7KI C27 C26 H14 108.996 1.50 +7KI C27 C26 H15 108.996 1.50 +7KI C2 C26 H14 109.068 1.50 +7KI C2 C26 H15 109.068 1.50 +7KI H14 C26 H15 107.849 1.50 +7KI C26 C27 H16 109.532 1.50 +7KI C26 C27 H17 109.532 1.50 +7KI C26 C27 H18 109.532 1.50 +7KI H16 C27 H17 109.323 2.47 +7KI H16 C27 H18 109.323 2.47 +7KI H17 C27 H18 109.323 2.47 +7KI C14 C28 C29 112.705 1.50 +7KI C14 C28 H19 109.068 1.50 +7KI C14 C28 H20 109.068 1.50 +7KI C29 C28 H19 108.996 1.50 +7KI C29 C28 H20 108.996 1.50 +7KI H19 C28 H20 107.849 1.50 +7KI C28 C29 H21 109.532 1.50 +7KI C28 C29 H22 109.532 1.50 +7KI C28 C29 H23 109.532 1.50 +7KI H21 C29 H22 109.323 2.47 +7KI H21 C29 H23 109.323 2.47 +7KI H22 C29 H23 109.323 2.47 +7KI C2 C1 C24 125.469 3.00 +7KI C2 C1 C4 108.632 3.00 +7KI C24 C1 C4 125.898 3.00 +7KI C3 N1 C4 105.249 3.00 +7KI C1 C4 N1 108.743 1.50 +7KI C1 C4 C9 128.506 3.00 +7KI N1 C4 C9 122.751 3.00 +7KI C7 C6 C22 125.877 3.00 +7KI C7 C6 C5 108.909 3.00 +7KI C22 C6 C5 125.214 3.00 +7KI C7 N2 C8 105.234 2.48 +7KI C13 N3 C12 105.234 2.48 +7KI C19 C13 N3 122.613 3.00 +7KI C19 C13 C10 128.361 3.00 +7KI N3 C13 C10 109.020 1.50 +7KI C8 O1 C12 121.813 3.00 +7KI C14 C15 C30 125.469 3.00 +7KI C14 C15 C16 108.632 3.00 +7KI C30 C15 C16 125.898 3.00 +7KI C14 C17 C18 128.506 3.00 +7KI C14 C17 N4 108.743 1.50 +7KI C18 C17 N4 122.751 3.00 +7KI C6 C22 C23 112.705 1.50 +7KI C6 C22 H24 109.068 1.50 +7KI C6 C22 H25 109.068 1.50 +7KI C23 C22 H24 108.996 1.50 +7KI C23 C22 H25 108.996 1.50 +7KI H24 C22 H25 107.849 1.50 +7KI C24 C25 H26 109.532 1.50 +7KI C24 C25 H27 109.532 1.50 +7KI C24 C25 H28 109.532 1.50 +7KI H26 C25 H27 109.323 2.47 +7KI H26 C25 H28 109.323 2.47 +7KI H27 C25 H28 109.323 2.47 +7KI C31 C30 C15 112.705 1.50 +7KI C31 C30 H29 108.996 1.50 +7KI C31 C30 H30 108.996 1.50 +7KI C15 C30 H29 109.068 1.50 +7KI C15 C30 H30 109.068 1.50 +7KI H29 C30 H30 107.849 1.50 +7KI C30 C31 H31 109.532 1.50 +7KI C30 C31 H32 109.532 1.50 +7KI C30 C31 H33 109.532 1.50 +7KI H31 C31 H32 109.323 2.47 +7KI H31 C31 H33 109.323 2.47 +7KI H32 C31 H33 109.323 2.47 +7KI C33 C32 C10 112.705 1.50 +7KI C33 C32 H34 108.996 1.50 +7KI C33 C32 H35 108.996 1.50 +7KI C10 C32 H34 109.068 1.50 +7KI C10 C32 H35 109.068 1.50 +7KI H34 C32 H35 107.849 1.50 +7KI C32 C33 H36 109.532 1.50 +7KI C32 C33 H37 109.532 1.50 +7KI C32 C33 H38 109.532 1.50 +7KI H36 C33 H37 109.323 2.47 +7KI H36 C33 H38 109.323 2.47 +7KI H37 C33 H38 109.323 2.47 +7KI C11 C34 C35 112.766 1.50 +7KI C11 C34 H39 109.035 1.50 +7KI C11 C34 H40 109.035 1.50 +7KI C35 C34 H39 108.996 1.50 +7KI C35 C34 H40 108.996 1.50 +7KI H39 C34 H40 107.849 1.50 +7KI C34 C35 H41 109.532 1.50 +7KI C34 C35 H42 109.532 1.50 +7KI C34 C35 H43 109.532 1.50 +7KI H41 C35 H42 109.323 2.47 +7KI H41 C35 H43 109.323 2.47 +7KI H42 C35 H43 109.323 2.47 +7KI N1 CO1 N4 90.04 6.16 +7KI N1 CO1 N3 180.0 9.67 +7KI N1 CO1 N2 90.04 6.16 +7KI N4 CO1 N3 90.04 6.16 +7KI N4 CO1 N2 180.0 9.67 +7KI N3 CO1 N2 90.04 6.16 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +7KI const_0 C32 C10 C11 C34 0.000 0.0 1 +7KI const_1 C32 C10 C13 C19 0.000 0.0 1 +7KI sp2_sp3_1 C13 C10 C32 C33 -90.000 20.0 6 +7KI const_2 C18 C17 N4 C16 180.000 0.0 1 +7KI const_3 C20 C5 C8 O1 0.000 0.0 1 +7KI sp2_sp3_2 C6 C5 C20 C21 -90.000 20.0 6 +7KI const_4 C20 C5 C6 C22 0.000 0.0 1 +7KI sp2_sp2_1 N2 C7 C9 C4 0.000 5.0 2 +7KI const_5 C22 C6 C7 C9 0.000 0.0 1 +7KI const_6 C9 C7 N2 C8 180.000 0.0 1 +7KI const_7 O1 C8 N2 C7 180.000 0.0 1 +7KI sp2_sp2_2 N2 C8 O1 C12 180.000 5.0 2 +7KI sp2_sp2_3 C1 C4 C9 C7 180.000 5.0 2 +7KI sp2_sp2_4 C14 C17 C18 C3 180.000 5.0 2 +7KI sp3_sp3_1 C6 C22 C23 H11 180.000 10.0 3 +7KI sp3_sp3_2 C2 C26 C27 H16 180.000 10.0 3 +7KI const_8 C34 C11 C12 O1 0.000 0.0 1 +7KI sp2_sp3_3 C10 C11 C34 C35 -90.000 20.0 6 +7KI sp3_sp3_3 C14 C28 C29 H21 180.000 10.0 3 +7KI const_9 C24 C1 C4 C9 0.000 0.0 1 +7KI const_10 C9 C4 N1 C3 180.000 0.0 1 +7KI sp2_sp3_4 C7 C6 C22 C23 -90.000 20.0 6 +7KI const_11 C19 C13 N3 C12 180.000 0.0 1 +7KI const_12 O1 C12 N3 C13 180.000 0.0 1 +7KI sp2_sp2_5 N3 C12 O1 C8 180.000 5.0 2 +7KI sp2_sp3_5 C14 C15 C30 C31 -90.000 20.0 6 +7KI sp3_sp3_4 C15 C30 C31 H31 180.000 10.0 3 +7KI sp3_sp3_5 C10 C32 C33 H36 180.000 10.0 3 +7KI sp3_sp3_6 C11 C34 C35 H41 180.000 10.0 3 +7KI sp2_sp3_6 C17 C14 C28 C29 -90.000 20.0 6 +7KI const_13 C28 C14 C15 C30 0.000 0.0 1 +7KI const_14 C28 C14 C17 C18 0.000 0.0 1 +7KI const_15 C19 C16 N4 C17 180.000 0.0 1 +7KI const_16 C30 C15 C16 C19 0.000 0.0 1 +7KI sp2_sp2_6 C15 C16 C19 C13 180.000 5.0 2 +7KI sp2_sp2_7 N3 C13 C19 C16 0.000 5.0 2 +7KI sp3_sp3_7 C5 C20 C21 H2 180.000 10.0 3 +7KI sp2_sp3_7 C2 C1 C24 C25 -90.000 20.0 6 +7KI sp3_sp3_8 C1 C24 C25 H26 180.000 10.0 3 +7KI sp2_sp3_8 C3 C2 C26 C27 -90.000 20.0 6 +7KI const_17 C24 C1 C2 C26 0.000 0.0 1 +7KI const_18 C26 C2 C3 C18 0.000 0.0 1 +7KI sp2_sp2_8 C17 C18 C3 C2 180.000 5.0 2 +7KI const_19 C18 C3 N1 C4 180.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +7KI plan-8 CO1 0.060 +7KI plan-8 N1 0.060 +7KI plan-8 C3 0.060 +7KI plan-8 C4 0.060 +7KI plan-9 CO1 0.060 +7KI plan-9 N4 0.060 +7KI plan-9 C17 0.060 +7KI plan-9 C16 0.060 +7KI plan-10 CO1 0.060 +7KI plan-10 N2 0.060 +7KI plan-10 C7 0.060 +7KI plan-10 C8 0.060 +7KI plan-11 CO1 0.060 +7KI plan-11 N3 0.060 +7KI plan-11 C13 0.060 +7KI plan-11 C12 0.060 +7KI plan-1 C10 0.020 +7KI plan-1 C11 0.020 +7KI plan-1 C12 0.020 +7KI plan-1 C13 0.020 +7KI plan-1 C19 0.020 +7KI plan-1 C32 0.020 +7KI plan-1 C34 0.020 +7KI plan-1 N3 0.020 +7KI plan-1 O1 0.020 +7KI plan-2 C14 0.020 +7KI plan-2 C15 0.020 +7KI plan-2 C16 0.020 +7KI plan-2 C17 0.020 +7KI plan-2 C18 0.020 +7KI plan-2 C19 0.020 +7KI plan-2 C28 0.020 +7KI plan-2 C30 0.020 +7KI plan-2 N4 0.020 +7KI plan-3 C20 0.020 +7KI plan-3 C22 0.020 +7KI plan-3 C5 0.020 +7KI plan-3 C6 0.020 +7KI plan-3 C7 0.020 +7KI plan-3 C8 0.020 +7KI plan-3 C9 0.020 +7KI plan-3 N2 0.020 +7KI plan-3 O1 0.020 +7KI plan-4 C1 0.020 +7KI plan-4 C18 0.020 +7KI plan-4 C2 0.020 +7KI plan-4 C24 0.020 +7KI plan-4 C26 0.020 +7KI plan-4 C3 0.020 +7KI plan-4 C4 0.020 +7KI plan-4 C9 0.020 +7KI plan-4 N1 0.020 +7KI plan-5 C13 0.020 +7KI plan-5 C16 0.020 +7KI plan-5 C19 0.020 +7KI plan-5 H1 0.020 +7KI plan-6 C4 0.020 +7KI plan-6 C7 0.020 +7KI plan-6 C9 0.020 +7KI plan-6 H7 0.020 +7KI plan-7 C17 0.020 +7KI plan-7 C18 0.020 +7KI plan-7 C3 0.020 +7KI plan-7 H8 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7KI ring-1 C10 YES +7KI ring-1 C11 YES +7KI ring-1 C12 YES +7KI ring-1 N3 YES +7KI ring-1 C13 YES +7KI ring-2 C14 YES +7KI ring-2 C16 YES +7KI ring-2 N4 YES +7KI ring-2 C15 YES +7KI ring-2 C17 YES +7KI ring-3 C5 YES +7KI ring-3 C7 YES +7KI ring-3 C8 YES +7KI ring-3 C6 YES +7KI ring-3 N2 YES +7KI ring-4 C2 YES +7KI ring-4 C3 YES +7KI ring-4 C1 YES +7KI ring-4 N1 YES +7KI ring-4 C4 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7KI acedrg 311 'dictionary generator' +7KI 'acedrg_database' 12 'data source' +7KI rdkit 2019.09.1 'Chemoinformatics tool' +7KI servalcat 0.4.93 'optimization tool' +7KI metalCoord 0.1.63 'metal coordination analysis' diff --git a/7/7MT.cif b/7/7MT.cif new file mode 100644 index 000000000..6c6f84dc3 --- /dev/null +++ b/7/7MT.cif @@ -0,0 +1,445 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +7MT 7MT Tb-Xo4 NON-POLYMER 52 29 . + +data_comp_7MT +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +7MT TB TB TB TB 2.00 43.654 27.792 2.659 +7MT C21 C21 C CR16 0 39.823 30.213 1.610 +7MT C10 C10 C CR6 0 45.769 27.351 5.063 +7MT C11 C11 C CR6 0 42.448 30.732 2.150 +7MT C01 C01 C CH2 0 46.935 28.536 2.439 +7MT C03 C03 C CH2 0 46.131 29.837 2.561 +7MT C04 C04 C CH2 0 46.261 26.317 1.429 +7MT C05 C05 C CH2 0 45.571 26.733 0.134 +7MT C07 C07 C CH2 0 44.163 28.796 -0.317 +7MT C08 C08 C CH2 0 44.867 29.958 0.374 +7MT C13 C13 C CR16 0 46.457 27.479 6.259 +7MT C14 C14 C CR16 0 45.877 28.187 7.294 +7MT C15 C15 C CR16 0 44.630 28.751 7.112 +7MT C16 C16 C CR6 0 43.995 28.578 5.888 +7MT C18 C18 C C 0 42.625 29.170 5.616 +7MT C19 C19 C CR16 0 41.584 31.790 1.922 +7MT C20 C20 C CR16 0 40.256 31.524 1.647 +7MT C22 C22 C CR6 0 40.746 29.201 1.849 +7MT C24 C24 C C 0 40.342 27.739 1.826 +7MT C29 C29 C CH2 0 43.910 30.940 2.458 +7MT C30 C30 C CH2 0 46.333 26.593 3.888 +7MT N02 N02 N N30 1 46.151 27.267 2.577 +7MT N06 N06 N N31 1 44.318 27.487 0.349 +7MT N09 N09 N N30 1 44.809 29.914 1.869 +7MT N17 N17 N NRD6 1 44.558 27.897 4.878 +7MT N23 N23 N NRD6 1 42.035 29.457 2.120 +7MT O25 O25 O O 0 39.143 27.439 1.603 +7MT O26 O26 O OC -1 41.248 26.897 2.029 +7MT O27 O27 O OC -1 42.109 28.912 4.504 +7MT O28 O28 O O 0 42.080 29.881 6.496 +7MT H211 H211 H H 0 38.931 30.015 1.426 +7MT H012 H012 H H 0 47.638 28.556 3.124 +7MT H011 H011 H H 0 47.391 28.547 1.571 +7MT H031 H031 H H 0 46.693 30.569 2.229 +7MT H032 H032 H H 0 45.996 29.997 3.519 +7MT H042 H042 H H 0 47.212 26.169 1.235 +7MT H041 H041 H H 0 45.885 25.449 1.690 +7MT H051 H051 H H 0 45.368 25.929 -0.387 +7MT H052 H052 H H 0 46.196 27.272 -0.396 +7MT H072 H072 H H 0 44.494 28.729 -1.237 +7MT H071 H071 H H 0 43.207 29.000 -0.370 +7MT H081 H081 H H 0 44.462 30.793 0.054 +7MT H082 H082 H H 0 45.803 29.966 0.080 +7MT H131 H131 H H 0 47.298 27.092 6.361 +7MT H141 H141 H H 0 46.331 28.286 8.118 +7MT H151 H151 H H 0 44.223 29.231 7.800 +7MT H191 H191 H H 0 41.896 32.667 1.952 +7MT H201 H201 H H 0 39.650 32.232 1.487 +7MT H292 H292 H H 0 44.010 30.959 3.446 +7MT H291 H291 H H 0 44.186 31.842 2.143 +7MT H302 H302 H H 0 45.906 25.697 3.876 +7MT H301 H301 H H 0 47.301 26.424 4.042 +7MT H061 H061 H H 0 43.633 26.953 0.027 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7MT C21 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +7MT C10 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|H<1>,2|C<3>} +7MT C11 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|H<1>,2|C<3>} +7MT C01 C(CHHN)(NCC)(H)2 +7MT C03 C(CHHN)(NCC)(H)2 +7MT C04 C(CHHN)(NCC)(H)2 +7MT C05 C(CHHN)(NCH)(H)2 +7MT C07 C(CHHN)(NCH)(H)2 +7MT C08 C(CHHN)(NCC)(H)2 +7MT C13 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +7MT C14 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<2>} +7MT C15 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +7MT C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|C<3>,1|C<4>,1|H<1>} +7MT C18 C(C[6a]C[6a]N[6a])(O)2 +7MT C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +7MT C20 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<2>} +7MT C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|C<3>,1|C<4>,1|H<1>} +7MT C24 C(C[6a]C[6a]N[6a])(O)2 +7MT C29 C(C[6a]C[6a]N[6a])(NCC)(H)2 +7MT C30 C(C[6a]C[6a]N[6a])(NCC)(H)2 +7MT N02 N(CC[6a]HH)(CCHH)2 +7MT N06 N(CCHH)2(H) +7MT N09 N(CC[6a]HH)(CCHH)2 +7MT N17 N[6a](C[6a]C[6a]C)2{1|C<3>,2|H<1>} +7MT N23 N[6a](C[6a]C[6a]C)2{1|C<3>,2|H<1>} +7MT O25 O(CC[6a]O) +7MT O26 O(CC[6a]O) +7MT O27 O(CC[6a]O) +7MT O28 O(CC[6a]O) +7MT H211 H(C[6a]C[6a]2) +7MT H012 H(CCHN) +7MT H011 H(CCHN) +7MT H031 H(CCHN) +7MT H032 H(CCHN) +7MT H042 H(CCHN) +7MT H041 H(CCHN) +7MT H051 H(CCHN) +7MT H052 H(CCHN) +7MT H072 H(CCHN) +7MT H071 H(CCHN) +7MT H081 H(CCHN) +7MT H082 H(CCHN) +7MT H131 H(C[6a]C[6a]2) +7MT H141 H(C[6a]C[6a]2) +7MT H151 H(C[6a]C[6a]2) +7MT H191 H(C[6a]C[6a]2) +7MT H201 H(C[6a]C[6a]2) +7MT H292 H(CC[6a]HN) +7MT H291 H(CC[6a]HN) +7MT H302 H(CC[6a]HN) +7MT H301 H(CC[6a]HN) +7MT H061 H(NCC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +7MT N23 TB SINGLE n 2.65 0.2 2.65 0.2 +7MT N02 TB SINGLE n 2.65 0.2 2.65 0.2 +7MT N06 TB SINGLE n 2.65 0.2 2.65 0.2 +7MT N09 TB SINGLE n 2.65 0.2 2.65 0.2 +7MT O26 TB SINGLE n 2.6 0.2 2.6 0.2 +7MT N17 TB SINGLE n 2.65 0.2 2.65 0.2 +7MT O27 TB SINGLE n 2.6 0.2 2.6 0.2 +7MT C21 C20 DOUBLE y 1.380 0.0100 1.380 0.0100 +7MT C21 C22 SINGLE y 1.387 0.0100 1.387 0.0100 +7MT C10 C13 DOUBLE y 1.385 0.0104 1.385 0.0104 +7MT C10 C30 SINGLE n 1.506 0.0100 1.506 0.0100 +7MT C10 N17 SINGLE y 1.342 0.0100 1.342 0.0100 +7MT C11 C19 DOUBLE y 1.385 0.0104 1.385 0.0104 +7MT C11 C29 SINGLE n 1.506 0.0100 1.506 0.0100 +7MT C11 N23 SINGLE y 1.342 0.0100 1.342 0.0100 +7MT C01 C03 SINGLE n 1.515 0.0200 1.515 0.0200 +7MT C01 N02 SINGLE n 1.470 0.0131 1.470 0.0131 +7MT C03 N09 SINGLE n 1.470 0.0131 1.470 0.0131 +7MT C04 C05 SINGLE n 1.513 0.0200 1.513 0.0200 +7MT C04 N02 SINGLE n 1.470 0.0131 1.470 0.0131 +7MT C05 N06 SINGLE n 1.470 0.0113 1.470 0.0113 +7MT C07 C08 SINGLE n 1.513 0.0200 1.513 0.0200 +7MT C07 N06 SINGLE n 1.470 0.0113 1.470 0.0113 +7MT C08 N09 SINGLE n 1.470 0.0131 1.470 0.0131 +7MT C13 C14 SINGLE y 1.381 0.0125 1.381 0.0125 +7MT C14 C15 DOUBLE y 1.380 0.0100 1.380 0.0100 +7MT C15 C16 SINGLE y 1.387 0.0100 1.387 0.0100 +7MT C16 C18 SINGLE n 1.513 0.0100 1.513 0.0100 +7MT C16 N17 DOUBLE y 1.343 0.0100 1.343 0.0100 +7MT C18 O27 SINGLE n 1.251 0.0186 1.251 0.0186 +7MT C18 O28 DOUBLE n 1.251 0.0186 1.251 0.0186 +7MT C19 C20 SINGLE y 1.381 0.0125 1.381 0.0125 +7MT C22 C24 SINGLE n 1.513 0.0100 1.513 0.0100 +7MT C22 N23 DOUBLE y 1.343 0.0100 1.343 0.0100 +7MT C24 O25 DOUBLE n 1.251 0.0186 1.251 0.0186 +7MT C24 O26 SINGLE n 1.251 0.0186 1.251 0.0186 +7MT C29 N09 SINGLE n 1.471 0.0100 1.471 0.0100 +7MT C30 N02 SINGLE n 1.471 0.0100 1.471 0.0100 +7MT C21 H211 SINGLE n 1.085 0.0150 0.933 0.0200 +7MT C01 H012 SINGLE n 1.092 0.0100 0.980 0.0176 +7MT C01 H011 SINGLE n 1.092 0.0100 0.980 0.0176 +7MT C03 H031 SINGLE n 1.092 0.0100 0.980 0.0176 +7MT C03 H032 SINGLE n 1.092 0.0100 0.980 0.0176 +7MT C04 H042 SINGLE n 1.092 0.0100 0.980 0.0176 +7MT C04 H041 SINGLE n 1.092 0.0100 0.980 0.0176 +7MT C05 H051 SINGLE n 1.092 0.0100 0.979 0.0178 +7MT C05 H052 SINGLE n 1.092 0.0100 0.979 0.0178 +7MT C07 H072 SINGLE n 1.092 0.0100 0.979 0.0178 +7MT C07 H071 SINGLE n 1.092 0.0100 0.979 0.0178 +7MT C08 H081 SINGLE n 1.092 0.0100 0.980 0.0176 +7MT C08 H082 SINGLE n 1.092 0.0100 0.980 0.0176 +7MT C13 H131 SINGLE n 1.085 0.0150 0.931 0.0200 +7MT C14 H141 SINGLE n 1.085 0.0150 0.946 0.0200 +7MT C15 H151 SINGLE n 1.085 0.0150 0.933 0.0200 +7MT C19 H191 SINGLE n 1.085 0.0150 0.931 0.0200 +7MT C20 H201 SINGLE n 1.085 0.0150 0.946 0.0200 +7MT C29 H292 SINGLE n 1.092 0.0100 0.991 0.0200 +7MT C29 H291 SINGLE n 1.092 0.0100 0.991 0.0200 +7MT C30 H302 SINGLE n 1.092 0.0100 0.991 0.0200 +7MT C30 H301 SINGLE n 1.092 0.0100 0.991 0.0200 +7MT N06 H061 SINGLE n 1.018 0.0520 0.927 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +7MT TB N23 C11 120.5210 5.0 +7MT TB N23 C22 120.5210 5.0 +7MT TB N02 C01 109.47 5.0 +7MT TB N02 C04 109.47 5.0 +7MT TB N02 C30 109.47 5.0 +7MT TB N06 C05 109.47 5.0 +7MT TB N06 C07 109.47 5.0 +7MT TB N06 H061 109.47 5.0 +7MT TB N09 C03 109.47 5.0 +7MT TB N09 C08 109.47 5.0 +7MT TB N09 C29 109.47 5.0 +7MT TB O26 C24 109.47 5.0 +7MT TB N17 C10 120.5210 5.0 +7MT TB N17 C16 120.5210 5.0 +7MT TB O27 C18 109.47 5.0 +7MT C20 C21 C22 118.310 1.50 +7MT C20 C21 H211 120.858 1.50 +7MT C22 C21 H211 120.832 1.50 +7MT C13 C10 C30 121.536 1.76 +7MT C13 C10 N17 122.245 1.50 +7MT C30 C10 N17 116.219 1.63 +7MT C19 C11 C29 121.536 1.76 +7MT C19 C11 N23 122.245 1.50 +7MT C29 C11 N23 116.219 1.63 +7MT C03 C01 N02 113.357 3.00 +7MT C03 C01 H012 108.959 1.50 +7MT C03 C01 H011 108.959 1.50 +7MT N02 C01 H012 109.020 1.50 +7MT N02 C01 H011 109.020 1.50 +7MT H012 C01 H011 107.919 1.50 +7MT C01 C03 N09 113.357 3.00 +7MT C01 C03 H031 108.959 1.50 +7MT C01 C03 H032 108.959 1.50 +7MT N09 C03 H031 109.020 1.50 +7MT N09 C03 H032 109.020 1.50 +7MT H031 C03 H032 107.919 1.50 +7MT C05 C04 N02 112.815 2.45 +7MT C05 C04 H042 108.988 1.50 +7MT C05 C04 H041 108.988 1.50 +7MT N02 C04 H042 109.020 1.50 +7MT N02 C04 H041 109.020 1.50 +7MT H042 C04 H041 107.919 1.50 +7MT C04 C05 N06 112.179 3.00 +7MT C04 C05 H051 109.465 1.50 +7MT C04 C05 H052 109.465 1.50 +7MT N06 C05 H051 109.389 1.62 +7MT N06 C05 H052 109.389 1.62 +7MT H051 C05 H052 107.969 1.50 +7MT C08 C07 N06 112.179 3.00 +7MT C08 C07 H072 109.465 1.50 +7MT C08 C07 H071 109.465 1.50 +7MT N06 C07 H072 109.389 1.62 +7MT N06 C07 H071 109.389 1.62 +7MT H072 C07 H071 107.969 1.50 +7MT C07 C08 N09 112.815 2.45 +7MT C07 C08 H081 108.988 1.50 +7MT C07 C08 H082 108.988 1.50 +7MT N09 C08 H081 109.020 1.50 +7MT N09 C08 H082 109.020 1.50 +7MT H081 C08 H082 107.919 1.50 +7MT C10 C13 C14 118.790 1.50 +7MT C10 C13 H131 120.473 1.50 +7MT C14 C13 H131 120.736 1.50 +7MT C13 C14 C15 118.870 1.50 +7MT C13 C14 H141 120.565 1.50 +7MT C15 C14 H141 120.565 1.50 +7MT C14 C15 C16 118.310 1.50 +7MT C14 C15 H151 120.858 1.50 +7MT C16 C15 H151 120.832 1.50 +7MT C15 C16 C18 120.283 1.50 +7MT C15 C16 N17 122.827 1.50 +7MT C18 C16 N17 116.890 3.00 +7MT C16 C18 O27 117.039 2.54 +7MT C16 C18 O28 117.039 2.54 +7MT O27 C18 O28 125.921 2.17 +7MT C11 C19 C20 118.790 1.50 +7MT C11 C19 H191 120.473 1.50 +7MT C20 C19 H191 120.736 1.50 +7MT C21 C20 C19 118.870 1.50 +7MT C21 C20 H201 120.565 1.50 +7MT C19 C20 H201 120.565 1.50 +7MT C21 C22 C24 120.283 1.50 +7MT C21 C22 N23 122.827 1.50 +7MT C24 C22 N23 116.890 3.00 +7MT C22 C24 O25 117.039 2.54 +7MT C22 C24 O26 117.039 2.54 +7MT O25 C24 O26 125.921 2.17 +7MT C11 C29 N09 113.087 1.88 +7MT C11 C29 H292 108.979 1.50 +7MT C11 C29 H291 108.979 1.50 +7MT N09 C29 H292 109.100 2.14 +7MT N09 C29 H291 109.100 2.14 +7MT H292 C29 H291 107.825 3.00 +7MT C10 C30 N02 113.087 1.88 +7MT C10 C30 H302 108.979 1.50 +7MT C10 C30 H301 108.979 1.50 +7MT N02 C30 H302 109.100 2.14 +7MT N02 C30 H301 109.100 2.14 +7MT H302 C30 H301 107.825 3.00 +7MT C01 N02 C04 111.685 3.00 +7MT C01 N02 C30 111.304 2.99 +7MT C04 N02 C30 111.304 2.99 +7MT C05 N06 C07 113.957 2.11 +7MT C05 N06 H061 108.825 3.00 +7MT C07 N06 H061 108.825 3.00 +7MT C03 N09 C08 111.685 3.00 +7MT C03 N09 C29 111.304 2.99 +7MT C08 N09 C29 111.304 2.99 +7MT C10 N17 C16 118.958 1.50 +7MT C11 N23 C22 118.958 1.50 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +7MT const_0 C19 C20 C21 C22 0.000 0.0 1 +7MT const_1 C20 C21 C22 C24 180.000 0.0 1 +7MT const_2 C13 C14 C15 C16 0.000 0.0 1 +7MT const_3 C14 C15 C16 C18 180.000 0.0 1 +7MT sp2_sp2_1 C15 C16 C18 O27 180.000 5.0 2 +7MT const_4 C18 C16 N17 C10 180.000 0.0 1 +7MT const_5 C11 C19 C20 C21 0.000 0.0 1 +7MT sp2_sp2_2 C21 C22 C24 O25 180.000 5.0 2 +7MT const_6 C24 C22 N23 C11 180.000 0.0 1 +7MT sp3_sp3_1 C11 C29 N09 C03 -60.000 10.0 3 +7MT sp3_sp3_2 C10 C30 N02 C01 -60.000 10.0 3 +7MT sp2_sp3_1 C13 C10 C30 N02 -90.000 20.0 6 +7MT const_7 C30 C10 N17 C16 180.000 0.0 1 +7MT const_8 C30 C10 C13 C14 180.000 0.0 1 +7MT const_9 C29 C11 C19 C20 180.000 0.0 1 +7MT sp2_sp3_2 C19 C11 C29 N09 -90.000 20.0 6 +7MT const_10 C29 C11 N23 C22 180.000 0.0 1 +7MT sp3_sp3_3 C03 C01 N02 C04 -60.000 10.0 3 +7MT sp3_sp3_4 N02 C01 C03 N09 180.000 10.0 3 +7MT sp3_sp3_5 C01 C03 N09 C08 -60.000 10.0 3 +7MT sp3_sp3_6 C05 C04 N02 C01 180.000 10.0 3 +7MT sp3_sp3_7 N02 C04 C05 N06 180.000 10.0 3 +7MT sp3_sp3_8 C04 C05 N06 C07 -60.000 10.0 3 +7MT sp3_sp3_9 C08 C07 N06 C05 180.000 10.0 3 +7MT sp3_sp3_10 N06 C07 C08 N09 180.000 10.0 3 +7MT sp3_sp3_11 C07 C08 N09 C03 180.000 10.0 3 +7MT const_11 C10 C13 C14 C15 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +7MT chir_1 N02 C30 C01 C04 both +7MT chir_2 N06 C05 C07 H061 both +7MT chir_3 N09 C29 C03 C08 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +7MT plan-5 TB 0.060 +7MT plan-5 N23 0.060 +7MT plan-5 C11 0.060 +7MT plan-5 C22 0.060 +7MT plan-6 TB 0.060 +7MT plan-6 N17 0.060 +7MT plan-6 C10 0.060 +7MT plan-6 C16 0.060 +7MT plan-1 C11 0.020 +7MT plan-1 C19 0.020 +7MT plan-1 C20 0.020 +7MT plan-1 C21 0.020 +7MT plan-1 C22 0.020 +7MT plan-1 C24 0.020 +7MT plan-1 C29 0.020 +7MT plan-1 H191 0.020 +7MT plan-1 H201 0.020 +7MT plan-1 H211 0.020 +7MT plan-1 N23 0.020 +7MT plan-2 C10 0.020 +7MT plan-2 C13 0.020 +7MT plan-2 C14 0.020 +7MT plan-2 C15 0.020 +7MT plan-2 C16 0.020 +7MT plan-2 C18 0.020 +7MT plan-2 C30 0.020 +7MT plan-2 H131 0.020 +7MT plan-2 H141 0.020 +7MT plan-2 H151 0.020 +7MT plan-2 N17 0.020 +7MT plan-3 C16 0.020 +7MT plan-3 C18 0.020 +7MT plan-3 O27 0.020 +7MT plan-3 O28 0.020 +7MT plan-4 C22 0.020 +7MT plan-4 C24 0.020 +7MT plan-4 O25 0.020 +7MT plan-4 O26 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7MT ring-1 C21 YES +7MT ring-1 C11 YES +7MT ring-1 C19 YES +7MT ring-1 C20 YES +7MT ring-1 C22 YES +7MT ring-1 N23 YES +7MT ring-2 C10 YES +7MT ring-2 C13 YES +7MT ring-2 C14 YES +7MT ring-2 C15 YES +7MT ring-2 C16 YES +7MT ring-2 N17 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7MT acedrg 311 'dictionary generator' +7MT 'acedrg_database' 12 'data source' +7MT rdkit 2019.09.1 'Chemoinformatics tool' +7MT servalcat 0.4.93 'optimization tool' +7MT metalCoord 0.1.63 'metal coordination analysis' diff --git a/7/7N5.cif b/7/7N5.cif index 5fa5c42ec..2bb706c98 100644 --- a/7/7N5.cif +++ b/7/7N5.cif @@ -21,27 +21,24 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -_chem_comp_atom.pdbx_model_Cartn_x_ideal -_chem_comp_atom.pdbx_model_Cartn_y_ideal -_chem_comp_atom.pdbx_model_Cartn_z_ideal -7N5 C3 C CH2 0 -22.684 -9.651 -15.089 -22.684 -9.651 -15.089 -7N5 C5 C CH2 0 -20.267 -10.330 -14.660 -20.267 -10.330 -14.660 -7N5 C4 C CH2 0 -21.413 -9.401 -14.292 -21.413 -9.401 -14.292 -7N5 C2 C C 0 -23.818 -8.709 -14.755 -23.818 -8.709 -14.755 -7N5 C6 C CH3 0 -19.016 -10.120 -13.836 -19.016 -10.120 -13.836 -7N5 C1 C C 0 -25.100 -8.818 -15.542 -25.100 -8.818 -15.542 -7N5 O1A O O 0 -25.159 -9.693 -16.441 -25.159 -9.693 -16.441 -7N5 O1B O OC -1 -26.028 -8.026 -15.248 -26.028 -8.026 -15.248 -7N5 O2 O O 0 -23.720 -7.878 -13.877 -23.720 -7.878 -13.877 -7N5 H1 H H 0 -22.984 -10.571 -14.927 -22.984 -10.571 -14.927 -7N5 H2 H H 0 -22.479 -9.567 -16.045 -22.479 -9.567 -16.045 -7N5 H3 H H 0 -20.048 -10.198 -15.608 -20.048 -10.198 -15.608 -7N5 H4 H H 0 -20.567 -11.258 -14.550 -20.567 -11.258 -14.550 -7N5 H5 H H 0 -21.613 -9.508 -13.336 -21.613 -9.508 -13.336 -7N5 H6 H H 0 -21.127 -8.473 -14.435 -21.127 -8.473 -14.435 -7N5 H7 H H 0 -18.325 -10.746 -14.124 -18.325 -10.746 -14.124 -7N5 H8 H H 0 -19.217 -10.270 -12.893 -19.217 -10.270 -12.893 -7N5 H9 H H 0 -18.695 -9.206 -13.957 -18.695 -9.206 -13.957 +7N5 C3 C CH2 0 -22.684 -9.651 -15.089 +7N5 C5 C CH2 0 -20.267 -10.330 -14.660 +7N5 C4 C CH2 0 -21.413 -9.401 -14.292 +7N5 C2 C C 0 -23.818 -8.709 -14.755 +7N5 C6 C CH3 0 -19.016 -10.120 -13.836 +7N5 C1 C C 0 -25.100 -8.818 -15.542 +7N5 O1A O O 0 -25.159 -9.693 -16.441 +7N5 O1B O OC -1 -26.028 -8.026 -15.248 +7N5 O2 O O 0 -23.720 -7.878 -13.877 +7N5 H1 H H 0 -22.984 -10.571 -14.927 +7N5 H2 H H 0 -22.479 -9.567 -16.045 +7N5 H3 H H 0 -20.048 -10.198 -15.608 +7N5 H4 H H 0 -20.567 -11.258 -14.550 +7N5 H5 H H 0 -21.613 -9.508 -13.336 +7N5 H6 H H 0 -21.127 -8.473 -14.435 +7N5 H7 H H 0 -18.325 -10.746 -14.124 +7N5 H8 H H 0 -19.217 -10.270 -12.893 +7N5 H9 H H 0 -18.695 -9.206 -13.957 loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id diff --git a/7/7OH.cif b/7/7OH.cif new file mode 100644 index 000000000..652e2f043 --- /dev/null +++ b/7/7OH.cif @@ -0,0 +1,663 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +7OH 7OH Fe-Tetra(4-pyridyl)porphyrin NON-POLYMER 72 48 . + +data_comp_7OH +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +7OH FE FE FE FE 2.00 11.615 7.997 9.831 +7OH CAZ CAZ C CR16 0 13.769 13.042 12.080 +7OH CBA CBA C CR16 0 14.542 13.949 12.777 +7OH NBB NBB N NRD6 0 15.620 13.615 13.483 +7OH CBC CBC C CR16 0 15.955 12.327 13.486 +7OH CBD CBD C CR16 0 15.245 11.347 12.820 +7OH CAY CAY C CR6 0 14.147 11.701 12.035 +7OH CAA CAA C C 0 13.316 10.656 11.324 +7OH CAJ CAJ C CR5 0 14.044 9.796 10.434 +7OH CAK CAK C CR15 0 15.259 10.100 9.830 +7OH CAL CAL C CR15 0 15.616 9.081 9.052 +7OH CAM CAM C CR5 0 14.614 8.116 9.099 +7OH NAN NAN N NRD5 -1 13.617 8.582 9.935 +7OH CAH CAH C CR5 0 11.944 10.480 11.722 +7OH NAI NAI N NRD5 1 11.114 9.474 11.258 +7OH CAG CAG C CR15 0 11.225 11.220 12.653 +7OH CAF CAF C CR15 0 9.996 10.721 12.743 +7OH CAE CAE C CR5 0 9.893 9.626 11.894 +7OH CAD CAD C C 0 8.744 8.792 11.669 +7OH CBQ CBQ C CR6 0 7.425 9.269 12.237 +7OH CBR CBR C CR16 0 7.213 9.343 13.611 +7OH CBS CBS C CR16 0 5.981 9.737 14.095 +7OH NBT NBT N NRD6 0 4.926 9.981 13.321 +7OH CBU CBU C CR16 0 5.106 9.847 12.010 +7OH CBV CBV C CR16 0 6.299 9.457 11.433 +7OH CAW CAW C CR5 0 8.692 7.665 10.786 +7OH NAX NAX N NRD5 -1 9.644 7.314 9.853 +7OH CAV CAV C CR15 0 7.734 6.660 10.818 +7OH CAU CAU C CR15 0 8.025 5.766 9.875 +7OH CAT CAT C CR5 0 9.212 6.146 9.259 +7OH CAC CAC C C 0 9.875 5.462 8.189 +7OH CBK CBK C CR6 0 9.020 4.487 7.412 +7OH CBL CBL C CR16 0 9.222 3.109 7.482 +7OH CBM CBM C CR16 0 8.380 2.258 6.794 +7OH NBN NBN N NRD6 0 7.309 2.665 6.117 +7OH CBO CBO C CR16 0 7.074 3.974 6.105 +7OH CBP CBP C CR16 0 7.857 4.901 6.764 +7OH CAR CAR C CR5 0 11.294 5.472 7.980 +7OH NAS NAS N NRD5 1 12.151 6.421 8.509 +7OH CAQ CAQ C CR15 0 12.050 4.617 7.190 +7OH CAP CAP C CR15 0 13.326 4.989 7.257 +7OH CAO CAO C CR5 0 13.422 6.122 8.054 +7OH CAB CAB C C 0 14.606 6.860 8.402 +7OH CBE CBE C CR6 0 15.949 6.453 7.837 +7OH CBF CBF C CR16 0 16.147 6.199 6.480 +7OH CBG CBG C CR16 0 17.390 5.796 6.033 +7OH NBH NBH N NRD6 0 18.427 5.567 6.835 +7OH CBI CBI C CR16 0 18.227 5.761 8.137 +7OH CBJ CBJ C CR16 0 17.022 6.164 8.678 +7OH H1 H1 H H 0 13.020 13.341 11.585 +7OH H2 H2 H H 0 14.288 14.858 12.762 +7OH H3 H3 H H 0 16.717 12.069 13.980 +7OH H4 H4 H H 0 15.539 10.448 12.849 +7OH H5 H5 H H 0 15.767 10.881 9.974 +7OH H6 H6 H H 0 16.406 9.035 8.541 +7OH H7 H7 H H 0 11.543 11.962 13.135 +7OH H8 H8 H H 0 9.316 11.057 13.300 +7OH H9 H9 H H 0 7.932 9.199 14.210 +7OH H10 H10 H H 0 5.875 9.826 15.029 +7OH H11 H11 H H 0 4.370 10.015 11.443 +7OH H12 H12 H H 0 6.371 9.396 10.492 +7OH H13 H13 H H 0 6.979 6.635 11.382 +7OH H14 H14 H H 0 7.524 4.991 9.681 +7OH H15 H15 H H 0 9.977 2.762 7.934 +7OH H16 H16 H H 0 8.565 1.333 6.815 +7OH H17 H17 H H 0 6.319 4.284 5.630 +7OH H18 H18 H H 0 7.650 5.822 6.704 +7OH H19 H19 H H 0 11.726 3.877 6.709 +7OH H20 H20 H H 0 14.038 4.559 6.819 +7OH H21 H21 H H 0 15.452 6.360 5.860 +7OH H22 H22 H H 0 17.510 5.665 5.106 +7OH H23 H23 H H 0 18.950 5.604 8.723 +7OH H24 H24 H H 0 16.943 6.296 9.612 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7OH CAZ C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +7OH CBA C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +7OH NBB N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +7OH CBC C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +7OH CBD C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +7OH CAY C[6a](C[6a]C[6a]H)2(CC[5a]2){1|N<2>,2|H<1>} +7OH CAA C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +7OH CAJ C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +7OH CAK C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +7OH CAL C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +7OH CAM C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +7OH NAN N[5a](C[5a]C[5a]C)2{2|H<1>} +7OH CAH C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +7OH NAI N[5a](C[5a]C[5a]C)2{2|H<1>} +7OH CAG C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +7OH CAF C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +7OH CAE C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +7OH CAD C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +7OH CBQ C[6a](C[6a]C[6a]H)2(CC[5a]2){1|N<2>,2|H<1>} +7OH CBR C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +7OH CBS C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +7OH NBT N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +7OH CBU C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +7OH CBV C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +7OH CAW C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +7OH NAX N[5a](C[5a]C[5a]C)2{2|H<1>} +7OH CAV C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +7OH CAU C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +7OH CAT C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +7OH CAC C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +7OH CBK C[6a](C[6a]C[6a]H)2(CC[5a]2){1|N<2>,2|H<1>} +7OH CBL C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +7OH CBM C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +7OH NBN N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +7OH CBO C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +7OH CBP C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +7OH CAR C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +7OH NAS N[5a](C[5a]C[5a]C)2{2|H<1>} +7OH CAQ C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +7OH CAP C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +7OH CAO C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +7OH CAB C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +7OH CBE C[6a](C[6a]C[6a]H)2(CC[5a]2){1|N<2>,2|H<1>} +7OH CBF C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +7OH CBG C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +7OH NBH N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +7OH CBI C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +7OH CBJ C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +7OH H1 H(C[6a]C[6a]2) +7OH H2 H(C[6a]C[6a]N[6a]) +7OH H3 H(C[6a]C[6a]N[6a]) +7OH H4 H(C[6a]C[6a]2) +7OH H5 H(C[5a]C[5a]2) +7OH H6 H(C[5a]C[5a]2) +7OH H7 H(C[5a]C[5a]2) +7OH H8 H(C[5a]C[5a]2) +7OH H9 H(C[6a]C[6a]2) +7OH H10 H(C[6a]C[6a]N[6a]) +7OH H11 H(C[6a]C[6a]N[6a]) +7OH H12 H(C[6a]C[6a]2) +7OH H13 H(C[5a]C[5a]2) +7OH H14 H(C[5a]C[5a]2) +7OH H15 H(C[6a]C[6a]2) +7OH H16 H(C[6a]C[6a]N[6a]) +7OH H17 H(C[6a]C[6a]N[6a]) +7OH H18 H(C[6a]C[6a]2) +7OH H19 H(C[5a]C[5a]2) +7OH H20 H(C[5a]C[5a]2) +7OH H21 H(C[6a]C[6a]2) +7OH H22 H(C[6a]C[6a]N[6a]) +7OH H23 H(C[6a]C[6a]N[6a]) +7OH H24 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +7OH NAS FE SINGLE n 2.04 0.09 2.04 0.09 +7OH NAX FE SINGLE n 2.04 0.09 2.04 0.09 +7OH FE NAN SINGLE n 2.04 0.09 2.04 0.09 +7OH FE NAI SINGLE n 2.04 0.09 2.04 0.09 +7OH CBF CBG DOUBLE y 1.381 0.0100 1.381 0.0100 +7OH CBG NBH SINGLE y 1.332 0.0124 1.332 0.0124 +7OH NBN CBO DOUBLE y 1.332 0.0124 1.332 0.0124 +7OH CBM NBN SINGLE y 1.332 0.0124 1.332 0.0124 +7OH CBO CBP SINGLE y 1.381 0.0100 1.381 0.0100 +7OH CBE CBF SINGLE y 1.381 0.0200 1.381 0.0200 +7OH NBH CBI DOUBLE y 1.332 0.0124 1.332 0.0124 +7OH CBL CBM DOUBLE y 1.381 0.0100 1.381 0.0100 +7OH CBK CBP DOUBLE y 1.381 0.0200 1.381 0.0200 +7OH CAQ CAP DOUBLE y 1.351 0.0167 1.351 0.0167 +7OH CAR CAQ SINGLE y 1.383 0.0200 1.383 0.0200 +7OH CAP CAO SINGLE y 1.383 0.0200 1.383 0.0200 +7OH CBK CBL SINGLE y 1.381 0.0200 1.381 0.0200 +7OH CAC CBK SINGLE n 1.493 0.0127 1.493 0.0127 +7OH CBI CBJ SINGLE y 1.381 0.0100 1.381 0.0100 +7OH CAB CBE SINGLE n 1.493 0.0127 1.493 0.0127 +7OH CBE CBJ DOUBLE y 1.381 0.0200 1.381 0.0200 +7OH CAC CAR DOUBLE n 1.402 0.0200 1.402 0.0200 +7OH CAR NAS SINGLE y 1.359 0.0200 1.359 0.0200 +7OH CAO CAB SINGLE n 1.402 0.0200 1.402 0.0200 +7OH NAS CAO DOUBLE y 1.359 0.0200 1.359 0.0200 +7OH CAT CAC SINGLE n 1.402 0.0200 1.402 0.0200 +7OH CAM CAB DOUBLE n 1.402 0.0200 1.402 0.0200 +7OH CAU CAT DOUBLE y 1.383 0.0200 1.383 0.0200 +7OH NAX CAT SINGLE y 1.359 0.0200 1.359 0.0200 +7OH CAL CAM SINGLE y 1.383 0.0200 1.383 0.0200 +7OH CAM NAN SINGLE y 1.359 0.0200 1.359 0.0200 +7OH CAV CAU SINGLE y 1.351 0.0167 1.351 0.0167 +7OH CAK CAL DOUBLE y 1.351 0.0167 1.351 0.0167 +7OH CAW NAX SINGLE y 1.359 0.0200 1.359 0.0200 +7OH CAJ NAN SINGLE y 1.359 0.0200 1.359 0.0200 +7OH CAW CAV DOUBLE y 1.383 0.0200 1.383 0.0200 +7OH CAJ CAK SINGLE y 1.383 0.0200 1.383 0.0200 +7OH CAD CAW SINGLE n 1.402 0.0200 1.402 0.0200 +7OH CAA CAJ DOUBLE n 1.402 0.0200 1.402 0.0200 +7OH NAI CAE SINGLE y 1.359 0.0200 1.359 0.0200 +7OH CAH NAI DOUBLE y 1.359 0.0200 1.359 0.0200 +7OH CBU CBV DOUBLE y 1.381 0.0100 1.381 0.0100 +7OH CBQ CBV SINGLE y 1.381 0.0200 1.381 0.0200 +7OH CAE CAD DOUBLE n 1.402 0.0200 1.402 0.0200 +7OH CAD CBQ SINGLE n 1.493 0.0127 1.493 0.0127 +7OH CAA CAH SINGLE n 1.402 0.0200 1.402 0.0200 +7OH CAY CAA SINGLE n 1.493 0.0127 1.493 0.0127 +7OH CAF CAE SINGLE y 1.383 0.0200 1.383 0.0200 +7OH CAH CAG SINGLE y 1.383 0.0200 1.383 0.0200 +7OH CAZ CAY DOUBLE y 1.381 0.0200 1.381 0.0200 +7OH CAZ CBA SINGLE y 1.381 0.0100 1.381 0.0100 +7OH NBT CBU SINGLE y 1.332 0.0124 1.332 0.0124 +7OH CBQ CBR DOUBLE y 1.381 0.0200 1.381 0.0200 +7OH CBD CAY SINGLE y 1.381 0.0200 1.381 0.0200 +7OH CBA NBB DOUBLE y 1.332 0.0124 1.332 0.0124 +7OH CAG CAF DOUBLE y 1.351 0.0167 1.351 0.0167 +7OH CBC CBD DOUBLE y 1.381 0.0100 1.381 0.0100 +7OH NBB CBC SINGLE y 1.332 0.0124 1.332 0.0124 +7OH CBS NBT DOUBLE y 1.332 0.0124 1.332 0.0124 +7OH CBR CBS SINGLE y 1.381 0.0100 1.381 0.0100 +7OH CAZ H1 SINGLE n 1.085 0.0150 0.946 0.0126 +7OH CBA H2 SINGLE n 1.085 0.0150 0.944 0.0200 +7OH CBC H3 SINGLE n 1.085 0.0150 0.944 0.0200 +7OH CBD H4 SINGLE n 1.085 0.0150 0.946 0.0126 +7OH CAK H5 SINGLE n 1.085 0.0150 0.943 0.0139 +7OH CAL H6 SINGLE n 1.085 0.0150 0.943 0.0139 +7OH CAG H7 SINGLE n 1.085 0.0150 0.943 0.0139 +7OH CAF H8 SINGLE n 1.085 0.0150 0.943 0.0139 +7OH CBR H9 SINGLE n 1.085 0.0150 0.946 0.0126 +7OH CBS H10 SINGLE n 1.085 0.0150 0.944 0.0200 +7OH CBU H11 SINGLE n 1.085 0.0150 0.944 0.0200 +7OH CBV H12 SINGLE n 1.085 0.0150 0.946 0.0126 +7OH CAV H13 SINGLE n 1.085 0.0150 0.943 0.0139 +7OH CAU H14 SINGLE n 1.085 0.0150 0.943 0.0139 +7OH CBL H15 SINGLE n 1.085 0.0150 0.946 0.0126 +7OH CBM H16 SINGLE n 1.085 0.0150 0.944 0.0200 +7OH CBO H17 SINGLE n 1.085 0.0150 0.944 0.0200 +7OH CBP H18 SINGLE n 1.085 0.0150 0.946 0.0126 +7OH CAQ H19 SINGLE n 1.085 0.0150 0.943 0.0139 +7OH CAP H20 SINGLE n 1.085 0.0150 0.943 0.0139 +7OH CBF H21 SINGLE n 1.085 0.0150 0.946 0.0126 +7OH CBG H22 SINGLE n 1.085 0.0150 0.944 0.0200 +7OH CBI H23 SINGLE n 1.085 0.0150 0.944 0.0200 +7OH CBJ H24 SINGLE n 1.085 0.0150 0.946 0.0126 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +7OH FE NAS CAR 126.8720 5.0 +7OH FE NAS CAO 126.8720 5.0 +7OH FE NAX CAT 126.8720 5.0 +7OH FE NAX CAW 126.8720 5.0 +7OH FE NAN CAM 126.8720 5.0 +7OH FE NAN CAJ 126.8720 5.0 +7OH FE NAI CAE 126.8720 5.0 +7OH FE NAI CAH 126.8720 5.0 +7OH CAY CAZ CBA 119.279 1.50 +7OH CAY CAZ H1 120.428 1.50 +7OH CBA CAZ H1 120.293 1.50 +7OH CAZ CBA NBB 123.687 1.50 +7OH CAZ CBA H2 118.325 1.50 +7OH NBB CBA H2 117.987 1.50 +7OH CBA NBB CBC 116.830 2.24 +7OH CBD CBC NBB 123.687 1.50 +7OH CBD CBC H3 118.325 1.50 +7OH NBB CBC H3 117.987 1.50 +7OH CAY CBD CBC 119.279 1.50 +7OH CAY CBD H4 120.428 1.50 +7OH CBC CBD H4 120.293 1.50 +7OH CAA CAY CAZ 121.382 1.50 +7OH CAA CAY CBD 121.382 1.50 +7OH CAZ CAY CBD 117.235 1.50 +7OH CAJ CAA CAH 126.493 3.00 +7OH CAJ CAA CAY 116.754 3.00 +7OH CAH CAA CAY 116.754 3.00 +7OH NAN CAJ CAK 108.433 1.50 +7OH NAN CAJ CAA 122.598 3.00 +7OH CAK CAJ CAA 128.970 3.00 +7OH CAL CAK CAJ 108.440 3.00 +7OH CAL CAK H5 126.244 1.50 +7OH CAJ CAK H5 125.316 3.00 +7OH CAM CAL CAK 108.440 3.00 +7OH CAM CAL H6 125.316 3.00 +7OH CAK CAL H6 126.244 1.50 +7OH CAB CAM CAL 128.970 3.00 +7OH CAB CAM NAN 122.598 3.00 +7OH CAL CAM NAN 108.433 1.50 +7OH CAM NAN CAJ 106.256 1.50 +7OH NAI CAH CAA 122.598 3.00 +7OH NAI CAH CAG 108.433 1.50 +7OH CAA CAH CAG 128.970 3.00 +7OH CAE NAI CAH 106.256 1.50 +7OH CAH CAG CAF 108.440 3.00 +7OH CAH CAG H7 125.316 3.00 +7OH CAF CAG H7 126.244 1.50 +7OH CAE CAF CAG 108.440 3.00 +7OH CAE CAF H8 125.316 3.00 +7OH CAG CAF H8 126.244 1.50 +7OH NAI CAE CAD 122.598 3.00 +7OH NAI CAE CAF 108.433 1.50 +7OH CAD CAE CAF 128.970 3.00 +7OH CAW CAD CAE 126.493 3.00 +7OH CAW CAD CBQ 116.754 3.00 +7OH CAE CAD CBQ 116.754 3.00 +7OH CBV CBQ CAD 121.382 1.50 +7OH CBV CBQ CBR 117.235 1.50 +7OH CAD CBQ CBR 121.382 1.50 +7OH CBQ CBR CBS 119.279 1.50 +7OH CBQ CBR H9 120.428 1.50 +7OH CBS CBR H9 120.293 1.50 +7OH NBT CBS CBR 123.687 1.50 +7OH NBT CBS H10 117.987 1.50 +7OH CBR CBS H10 118.325 1.50 +7OH CBU NBT CBS 116.830 2.24 +7OH CBV CBU NBT 123.687 1.50 +7OH CBV CBU H11 118.325 1.50 +7OH NBT CBU H11 117.987 1.50 +7OH CBU CBV CBQ 119.279 1.50 +7OH CBU CBV H12 120.293 1.50 +7OH CBQ CBV H12 120.428 1.50 +7OH NAX CAW CAV 108.433 1.50 +7OH NAX CAW CAD 122.598 3.00 +7OH CAV CAW CAD 128.970 3.00 +7OH CAT NAX CAW 106.256 1.50 +7OH CAU CAV CAW 108.440 3.00 +7OH CAU CAV H13 126.244 1.50 +7OH CAW CAV H13 125.316 3.00 +7OH CAT CAU CAV 108.440 3.00 +7OH CAT CAU H14 125.316 3.00 +7OH CAV CAU H14 126.244 1.50 +7OH CAC CAT CAU 128.970 3.00 +7OH CAC CAT NAX 122.598 3.00 +7OH CAU CAT NAX 108.433 1.50 +7OH CBK CAC CAR 116.754 3.00 +7OH CBK CAC CAT 116.754 3.00 +7OH CAR CAC CAT 126.493 3.00 +7OH CBP CBK CBL 117.235 1.50 +7OH CBP CBK CAC 121.382 1.50 +7OH CBL CBK CAC 121.382 1.50 +7OH CBM CBL CBK 119.279 1.50 +7OH CBM CBL H15 120.293 1.50 +7OH CBK CBL H15 120.428 1.50 +7OH NBN CBM CBL 123.687 1.50 +7OH NBN CBM H16 117.987 1.50 +7OH CBL CBM H16 118.325 1.50 +7OH CBO NBN CBM 116.830 2.24 +7OH NBN CBO CBP 123.687 1.50 +7OH NBN CBO H17 117.987 1.50 +7OH CBP CBO H17 118.325 1.50 +7OH CBO CBP CBK 119.279 1.50 +7OH CBO CBP H18 120.293 1.50 +7OH CBK CBP H18 120.428 1.50 +7OH CAQ CAR CAC 128.970 3.00 +7OH CAQ CAR NAS 108.433 1.50 +7OH CAC CAR NAS 122.598 3.00 +7OH CAR NAS CAO 106.256 1.50 +7OH CAP CAQ CAR 108.440 3.00 +7OH CAP CAQ H19 126.244 1.50 +7OH CAR CAQ H19 125.316 3.00 +7OH CAQ CAP CAO 108.440 3.00 +7OH CAQ CAP H20 126.244 1.50 +7OH CAO CAP H20 125.316 3.00 +7OH CAP CAO CAB 128.970 3.00 +7OH CAP CAO NAS 108.433 1.50 +7OH CAB CAO NAS 122.598 3.00 +7OH CBE CAB CAO 116.754 3.00 +7OH CBE CAB CAM 116.754 3.00 +7OH CAO CAB CAM 126.493 3.00 +7OH CBF CBE CAB 121.382 1.50 +7OH CBF CBE CBJ 117.235 1.50 +7OH CAB CBE CBJ 121.382 1.50 +7OH CBG CBF CBE 119.279 1.50 +7OH CBG CBF H21 120.293 1.50 +7OH CBE CBF H21 120.428 1.50 +7OH CBF CBG NBH 123.687 1.50 +7OH CBF CBG H22 118.325 1.50 +7OH NBH CBG H22 117.987 1.50 +7OH CBG NBH CBI 116.830 2.24 +7OH NBH CBI CBJ 123.687 1.50 +7OH NBH CBI H23 117.987 1.50 +7OH CBJ CBI H23 118.325 1.50 +7OH CBI CBJ CBE 119.279 1.50 +7OH CBI CBJ H24 120.293 1.50 +7OH CBE CBJ H24 120.428 1.50 +7OH NAX FE NAN 172.48 12.51 +7OH NAX FE NAI 89.77 6.92 +7OH NAX FE NAS 89.77 6.92 +7OH NAN FE NAI 89.77 6.92 +7OH NAN FE NAS 89.77 6.92 +7OH NAI FE NAS 172.48 12.51 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +7OH const_0 CAY CAZ CBA NBB 0.000 0.0 1 +7OH const_1 CAA CAY CAZ CBA 180.000 0.0 1 +7OH const_2 CAB CAM NAN CAJ 180.000 0.0 1 +7OH sp2_sp2_1 CBE CAB CAM CAL 180.000 5.0 2 +7OH const_3 CAA CAH NAI CAE 180.000 0.0 1 +7OH const_4 CAF CAG CAH CAA 180.000 0.0 1 +7OH const_5 CAD CAE NAI CAH 180.000 0.0 1 +7OH const_6 CAE CAF CAG CAH 0.000 0.0 1 +7OH const_7 CAD CAE CAF CAG 180.000 0.0 1 +7OH sp2_sp2_2 CAW CAD CAE NAI 0.000 5.0 2 +7OH sp2_sp2_3 CAW CAD CBQ CBV 180.000 5.0 2 +7OH sp2_sp2_4 CAE CAD CAW NAX 0.000 5.0 2 +7OH const_8 CAD CBQ CBR CBS 180.000 0.0 1 +7OH const_9 CAD CBQ CBV CBU 180.000 0.0 1 +7OH const_10 CBQ CBR CBS NBT 0.000 0.0 1 +7OH const_11 CAZ CBA NBB CBC 0.000 0.0 1 +7OH const_12 CBR CBS NBT CBU 0.000 0.0 1 +7OH const_13 CBV CBU NBT CBS 0.000 0.0 1 +7OH const_14 NBT CBU CBV CBQ 0.000 0.0 1 +7OH const_15 CAD CAW NAX CAT 180.000 0.0 1 +7OH const_16 CAU CAV CAW CAD 180.000 0.0 1 +7OH const_17 CAC CAT NAX CAW 180.000 0.0 1 +7OH const_18 CAT CAU CAV CAW 0.000 0.0 1 +7OH const_19 CAC CAT CAU CAV 180.000 0.0 1 +7OH sp2_sp2_5 CBK CAC CAT CAU 180.000 5.0 2 +7OH sp2_sp2_6 CAR CAC CBK CBP 180.000 5.0 2 +7OH sp2_sp2_7 CBK CAC CAR CAQ 180.000 5.0 2 +7OH const_20 CBD CBC NBB CBA 0.000 0.0 1 +7OH const_21 CAC CBK CBL CBM 180.000 0.0 1 +7OH const_22 CAC CBK CBP CBO 180.000 0.0 1 +7OH const_23 CBK CBL CBM NBN 0.000 0.0 1 +7OH const_24 CBL CBM NBN CBO 0.000 0.0 1 +7OH const_25 CBP CBO NBN CBM 0.000 0.0 1 +7OH const_26 NBN CBO CBP CBK 0.000 0.0 1 +7OH const_27 CAC CAR NAS CAO 180.000 0.0 1 +7OH const_28 CAP CAQ CAR CAC 180.000 0.0 1 +7OH const_29 CAB CAO NAS CAR 180.000 0.0 1 +7OH const_30 CAO CAP CAQ CAR 0.000 0.0 1 +7OH const_31 CAB CAO CAP CAQ 180.000 0.0 1 +7OH const_32 NBB CBC CBD CAY 0.000 0.0 1 +7OH sp2_sp2_8 CBE CAB CAO CAP 180.000 5.0 2 +7OH sp2_sp2_9 CAO CAB CBE CBF 180.000 5.0 2 +7OH const_33 CAB CBE CBF CBG 180.000 0.0 1 +7OH const_34 CAB CBE CBJ CBI 180.000 0.0 1 +7OH const_35 CBE CBF CBG NBH 0.000 0.0 1 +7OH const_36 CBF CBG NBH CBI 0.000 0.0 1 +7OH const_37 CBJ CBI NBH CBG 0.000 0.0 1 +7OH const_38 NBH CBI CBJ CBE 0.000 0.0 1 +7OH const_39 CAA CAY CBD CBC 180.000 0.0 1 +7OH sp2_sp2_10 CAJ CAA CAY CAZ 180.000 5.0 2 +7OH sp2_sp2_11 CAJ CAA CAH NAI 0.000 5.0 2 +7OH sp2_sp2_12 CAH CAA CAJ NAN 0.000 5.0 2 +7OH const_40 CAA CAJ NAN CAM 180.000 0.0 1 +7OH const_41 CAA CAJ CAK CAL 180.000 0.0 1 +7OH const_42 CAJ CAK CAL CAM 0.000 0.0 1 +7OH const_43 CAK CAL CAM CAB 180.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +7OH plan-13 FE 0.060 +7OH plan-13 NAS 0.060 +7OH plan-13 CAR 0.060 +7OH plan-13 CAO 0.060 +7OH plan-14 FE 0.060 +7OH plan-14 NAX 0.060 +7OH plan-14 CAT 0.060 +7OH plan-14 CAW 0.060 +7OH plan-15 FE 0.060 +7OH plan-15 NAN 0.060 +7OH plan-15 CAM 0.060 +7OH plan-15 CAJ 0.060 +7OH plan-16 FE 0.060 +7OH plan-16 NAI 0.060 +7OH plan-16 CAE 0.060 +7OH plan-16 CAH 0.060 +7OH plan-1 CAA 0.020 +7OH plan-1 CAY 0.020 +7OH plan-1 CAZ 0.020 +7OH plan-1 CBA 0.020 +7OH plan-1 CBC 0.020 +7OH plan-1 CBD 0.020 +7OH plan-1 H1 0.020 +7OH plan-1 H2 0.020 +7OH plan-1 H3 0.020 +7OH plan-1 H4 0.020 +7OH plan-1 NBB 0.020 +7OH plan-2 CAA 0.020 +7OH plan-2 CAB 0.020 +7OH plan-2 CAJ 0.020 +7OH plan-2 CAK 0.020 +7OH plan-2 CAL 0.020 +7OH plan-2 CAM 0.020 +7OH plan-2 H5 0.020 +7OH plan-2 H6 0.020 +7OH plan-2 NAN 0.020 +7OH plan-3 CAA 0.020 +7OH plan-3 CAD 0.020 +7OH plan-3 CAE 0.020 +7OH plan-3 CAF 0.020 +7OH plan-3 CAG 0.020 +7OH plan-3 CAH 0.020 +7OH plan-3 H7 0.020 +7OH plan-3 H8 0.020 +7OH plan-3 NAI 0.020 +7OH plan-4 CAD 0.020 +7OH plan-4 CBQ 0.020 +7OH plan-4 CBR 0.020 +7OH plan-4 CBS 0.020 +7OH plan-4 CBU 0.020 +7OH plan-4 CBV 0.020 +7OH plan-4 H10 0.020 +7OH plan-4 H11 0.020 +7OH plan-4 H12 0.020 +7OH plan-4 H9 0.020 +7OH plan-4 NBT 0.020 +7OH plan-5 CAC 0.020 +7OH plan-5 CAD 0.020 +7OH plan-5 CAT 0.020 +7OH plan-5 CAU 0.020 +7OH plan-5 CAV 0.020 +7OH plan-5 CAW 0.020 +7OH plan-5 H13 0.020 +7OH plan-5 H14 0.020 +7OH plan-5 NAX 0.020 +7OH plan-6 CAC 0.020 +7OH plan-6 CBK 0.020 +7OH plan-6 CBL 0.020 +7OH plan-6 CBM 0.020 +7OH plan-6 CBO 0.020 +7OH plan-6 CBP 0.020 +7OH plan-6 H15 0.020 +7OH plan-6 H16 0.020 +7OH plan-6 H17 0.020 +7OH plan-6 H18 0.020 +7OH plan-6 NBN 0.020 +7OH plan-7 CAB 0.020 +7OH plan-7 CAC 0.020 +7OH plan-7 CAO 0.020 +7OH plan-7 CAP 0.020 +7OH plan-7 CAQ 0.020 +7OH plan-7 CAR 0.020 +7OH plan-7 H19 0.020 +7OH plan-7 H20 0.020 +7OH plan-7 NAS 0.020 +7OH plan-8 CAB 0.020 +7OH plan-8 CBE 0.020 +7OH plan-8 CBF 0.020 +7OH plan-8 CBG 0.020 +7OH plan-8 CBI 0.020 +7OH plan-8 CBJ 0.020 +7OH plan-8 H21 0.020 +7OH plan-8 H22 0.020 +7OH plan-8 H23 0.020 +7OH plan-8 H24 0.020 +7OH plan-8 NBH 0.020 +7OH plan-9 CAA 0.020 +7OH plan-9 CAH 0.020 +7OH plan-9 CAJ 0.020 +7OH plan-9 CAY 0.020 +7OH plan-10 CAD 0.020 +7OH plan-10 CAE 0.020 +7OH plan-10 CAW 0.020 +7OH plan-10 CBQ 0.020 +7OH plan-11 CAC 0.020 +7OH plan-11 CAR 0.020 +7OH plan-11 CAT 0.020 +7OH plan-11 CBK 0.020 +7OH plan-12 CAB 0.020 +7OH plan-12 CAM 0.020 +7OH plan-12 CAO 0.020 +7OH plan-12 CBE 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7OH ring-1 CAZ YES +7OH ring-1 CBA YES +7OH ring-1 NBB YES +7OH ring-1 CBC YES +7OH ring-1 CBD YES +7OH ring-1 CAY YES +7OH ring-2 CAJ YES +7OH ring-2 CAK YES +7OH ring-2 CAL YES +7OH ring-2 CAM YES +7OH ring-2 NAN YES +7OH ring-3 CAH YES +7OH ring-3 NAI YES +7OH ring-3 CAG YES +7OH ring-3 CAF YES +7OH ring-3 CAE YES +7OH ring-4 CBQ YES +7OH ring-4 CBR YES +7OH ring-4 CBS YES +7OH ring-4 NBT YES +7OH ring-4 CBU YES +7OH ring-4 CBV YES +7OH ring-5 CAW YES +7OH ring-5 NAX YES +7OH ring-5 CAV YES +7OH ring-5 CAU YES +7OH ring-5 CAT YES +7OH ring-6 CBK YES +7OH ring-6 CBL YES +7OH ring-6 CBM YES +7OH ring-6 NBN YES +7OH ring-6 CBO YES +7OH ring-6 CBP YES +7OH ring-7 CAR YES +7OH ring-7 NAS YES +7OH ring-7 CAQ YES +7OH ring-7 CAP YES +7OH ring-7 CAO YES +7OH ring-8 CBE YES +7OH ring-8 CBF YES +7OH ring-8 CBG YES +7OH ring-8 NBH YES +7OH ring-8 CBI YES +7OH ring-8 CBJ YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7OH acedrg 311 'dictionary generator' +7OH 'acedrg_database' 12 'data source' +7OH rdkit 2019.09.1 'Chemoinformatics tool' +7OH servalcat 0.4.93 'optimization tool' +7OH metalCoord 0.1.63 'metal coordination analysis' diff --git a/7/7PR.cif b/7/7PR.cif new file mode 100644 index 000000000..052fb95f9 --- /dev/null +++ b/7/7PR.cif @@ -0,0 +1,186 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +7PR 7PR "praseodymium triacetate" NON-POLYMER 21 12 . + +data_comp_7PR +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +7PR PR PR PR PR 3.00 0.255 0.421 27.309 +7PR C1 C1 C C 0 3.252 0.905 25.866 +7PR C2 C2 C C 0 -1.388 -2.293 28.319 +7PR C3 C3 C CH3 0 -1.197 -2.813 26.921 +7PR O5 O5 O O 0 4.419 0.486 26.036 +7PR C C C CH3 0 2.984 2.370 26.072 +7PR O O O OC -1 2.292 0.176 25.530 +7PR O3 O3 O OC -1 -0.991 2.798 27.605 +7PR C4 C4 C C 0 -0.142 3.718 27.612 +7PR O4 O4 O O 0 0.702 3.880 28.521 +7PR C5 C5 C CH3 0 -0.128 4.687 26.463 +7PR O1 O1 O OC -1 -0.443 -1.672 28.856 +7PR O2 O2 O O 0 -2.487 -2.508 28.876 +7PR H1 H1 H H 0 -0.307 -2.591 26.607 +7PR H2 H2 H H 0 -1.854 -2.412 26.332 +7PR H3 H3 H H 0 -1.307 -3.776 26.915 +7PR H4 H4 H H 0 3.822 2.842 26.195 +7PR H5 H5 H H 0 2.431 2.493 26.857 +7PR H6 H6 H H 0 2.526 2.729 25.297 +7PR H7 H7 H H 0 -0.824 4.454 25.829 +7PR H8 H8 H H 0 0.733 4.655 26.019 +7PR H9 H9 H H 0 -0.285 5.585 26.792 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7PR C1 C(CH3)(O)2 +7PR C2 C(CH3)(O)2 +7PR C3 C(COO)(H)3 +7PR O5 O(CCO) +7PR C C(COO)(H)3 +7PR O O(CCO) +7PR O3 O(CCO) +7PR C4 C(CH3)(O)2 +7PR O4 O(CCO) +7PR C5 C(COO)(H)3 +7PR O1 O(CCO) +7PR O2 O(CCO) +7PR H1 H(CCHH) +7PR H2 H(CCHH) +7PR H3 H(CCHH) +7PR H4 H(CCHH) +7PR H5 H(CCHH) +7PR H6 H(CCHH) +7PR H7 H(CCHH) +7PR H8 H(CCHH) +7PR H9 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +7PR O3 PR SINGLE n 2.69 0.2 2.69 0.2 +7PR PR O1 SINGLE n 2.69 0.2 2.69 0.2 +7PR PR O SINGLE n 2.69 0.2 2.69 0.2 +7PR C1 O5 DOUBLE n 1.251 0.0200 1.251 0.0200 +7PR C1 C SINGLE n 1.502 0.0200 1.502 0.0200 +7PR C1 O SINGLE n 1.251 0.0200 1.251 0.0200 +7PR C2 C3 SINGLE n 1.502 0.0200 1.502 0.0200 +7PR C2 O1 SINGLE n 1.251 0.0200 1.251 0.0200 +7PR C2 O2 DOUBLE n 1.251 0.0200 1.251 0.0200 +7PR O3 C4 SINGLE n 1.251 0.0200 1.251 0.0200 +7PR C4 O4 DOUBLE n 1.251 0.0200 1.251 0.0200 +7PR C4 C5 SINGLE n 1.502 0.0200 1.502 0.0200 +7PR C3 H1 SINGLE n 1.092 0.0100 0.969 0.0158 +7PR C3 H2 SINGLE n 1.092 0.0100 0.969 0.0158 +7PR C3 H3 SINGLE n 1.092 0.0100 0.969 0.0158 +7PR C H4 SINGLE n 1.092 0.0100 0.969 0.0158 +7PR C H5 SINGLE n 1.092 0.0100 0.969 0.0158 +7PR C H6 SINGLE n 1.092 0.0100 0.969 0.0158 +7PR C5 H7 SINGLE n 1.092 0.0100 0.969 0.0158 +7PR C5 H8 SINGLE n 1.092 0.0100 0.969 0.0158 +7PR C5 H9 SINGLE n 1.092 0.0100 0.969 0.0158 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +7PR PR O3 C4 109.47 5.0 +7PR PR O1 C2 109.47 5.0 +7PR PR O C1 109.47 5.0 +7PR O5 C1 C 117.966 3.00 +7PR O5 C1 O 124.069 3.00 +7PR C C1 O 117.966 3.00 +7PR C3 C2 O1 117.966 3.00 +7PR C3 C2 O2 117.966 3.00 +7PR O1 C2 O2 124.069 3.00 +7PR C2 C3 H1 109.683 1.50 +7PR C2 C3 H2 109.683 1.50 +7PR C2 C3 H3 109.683 1.50 +7PR H1 C3 H2 109.386 2.29 +7PR H1 C3 H3 109.386 2.29 +7PR H2 C3 H3 109.386 2.29 +7PR C1 C H4 109.683 1.50 +7PR C1 C H5 109.683 1.50 +7PR C1 C H6 109.683 1.50 +7PR H4 C H5 109.386 2.29 +7PR H4 C H6 109.386 2.29 +7PR H5 C H6 109.386 2.29 +7PR O3 C4 O4 124.069 3.00 +7PR O3 C4 C5 117.966 3.00 +7PR O4 C4 C5 117.966 3.00 +7PR C4 C5 H7 109.683 1.50 +7PR C4 C5 H8 109.683 1.50 +7PR C4 C5 H9 109.683 1.50 +7PR H7 C5 H8 109.386 2.29 +7PR H7 C5 H9 109.386 2.29 +7PR H8 C5 H9 109.386 2.29 +7PR O1 PR O3 120.0 5.0 +7PR O1 PR O 120.0 5.0 +7PR O3 PR O 120.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +7PR sp2_sp3_1 O5 C1 C H4 0.000 20.0 6 +7PR sp2_sp3_2 O1 C2 C3 H1 0.000 20.0 6 +7PR sp2_sp3_3 O3 C4 C5 H7 0.000 20.0 6 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +7PR plan-1 C 0.020 +7PR plan-1 C1 0.020 +7PR plan-1 O 0.020 +7PR plan-1 O5 0.020 +7PR plan-2 C2 0.020 +7PR plan-2 C3 0.020 +7PR plan-2 O1 0.020 +7PR plan-2 O2 0.020 +7PR plan-3 C4 0.020 +7PR plan-3 C5 0.020 +7PR plan-3 O3 0.020 +7PR plan-3 O4 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7PR acedrg 311 'dictionary generator' +7PR 'acedrg_database' 12 'data source' +7PR rdkit 2019.09.1 'Chemoinformatics tool' +7PR servalcat 0.4.93 'optimization tool' +7PR metalCoord 0.1.63 'metal coordination analysis' diff --git a/7/7Q8.cif b/7/7Q8.cif new file mode 100644 index 000000000..830a4fa06 --- /dev/null +++ b/7/7Q8.cif @@ -0,0 +1,310 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +7Q8 7Q8 . NON-POLYMER 32 19 . + +data_comp_7Q8 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +7Q8 IN1 IN1 IN IN 2.00 31.901 -2.276 30.050 +7Q8 C1 C1 C CR66 0 32.480 2.174 28.561 +7Q8 C6 C6 C CR66 0 32.418 0.759 28.605 +7Q8 C7 C7 C CR16 0 32.172 2.895 29.730 +7Q8 C8 C8 C CR16 0 31.828 2.218 30.859 +7Q8 C9 C9 C CR6 0 31.789 0.806 30.821 +7Q8 N1 N1 N NRD6 1 32.070 0.087 29.746 +7Q8 C10 C10 C C1 0 31.423 0.032 32.012 +7Q8 N2 N2 N N 1 31.395 -1.237 31.957 +7Q8 N3 N3 N N 0 31.037 -1.877 33.137 +7Q8 C13 C13 C C 0 30.978 -3.170 33.185 +7Q8 S1 S1 S S1 -1 31.369 -3.896 31.714 +7Q8 N4 N4 N NH0 0 30.624 -3.829 34.350 +7Q8 C16 C16 C CH3 0 30.542 -5.311 34.459 +7Q8 C17 C17 C CH3 0 30.287 -3.118 35.616 +7Q8 C2 C2 C CR16 0 32.724 0.024 27.440 +7Q8 C3 C3 C CR16 0 33.073 0.673 26.292 +7Q8 C4 C4 C CR16 0 33.134 2.073 26.247 +7Q8 C5 C5 C CR16 0 32.845 2.811 27.353 +7Q8 CL1 CL1 CL CL -1 32.371 -4.617 30.555 +7Q8 H1 H1 H H 0 32.206 3.837 29.729 +7Q8 H2 H2 H H 0 31.618 2.681 31.652 +7Q8 H3 H3 H H 0 31.208 0.477 32.825 +7Q8 H6 H6 H H 0 30.771 -5.726 33.614 +7Q8 H7 H7 H H 0 29.635 -5.571 34.704 +7Q8 H8 H8 H H 0 31.162 -5.623 35.143 +7Q8 H9 H9 H H 0 30.354 -2.157 35.493 +7Q8 H10 H10 H H 0 30.905 -3.391 36.319 +7Q8 H11 H11 H H 0 29.376 -3.340 35.884 +7Q8 H12 H12 H H 0 32.686 -0.917 27.456 +7Q8 H13 H13 H H 0 33.275 0.172 25.518 +7Q8 H14 H14 H H 0 33.377 2.506 25.445 +7Q8 H15 H15 H H 0 32.890 3.750 27.312 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7Q8 C1 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{2|C<3>,3|H<1>} +7Q8 C6 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +7Q8 C7 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +7Q8 C8 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C)(H){2|C<3>} +7Q8 C9 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CHN){1|H<1>,2|C<3>} +7Q8 N1 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C){2|H<1>,3|C<3>} +7Q8 C10 C(C[6a]C[6a]N[6a])(NN)(H) +7Q8 N2 N(CC[6a]H)(NC) +7Q8 N3 N(CNS)(NC) +7Q8 C13 C(NCC)(NN)(S) +7Q8 S1 S(CNN) +7Q8 N4 N(CH3)2(CNS) +7Q8 C16 C(NCC)(H)3 +7Q8 C17 C(NCC)(H)3 +7Q8 C2 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +7Q8 C3 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +7Q8 C4 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +7Q8 C5 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +7Q8 CL1 Cl +7Q8 H1 H(C[6a]C[6a,6a]C[6a]) +7Q8 H2 H(C[6a]C[6a]2) +7Q8 H3 H(CC[6a]N) +7Q8 H6 H(CHHN) +7Q8 H7 H(CHHN) +7Q8 H8 H(CHHN) +7Q8 H9 H(CHHN) +7Q8 H10 H(CHHN) +7Q8 H11 H(CHHN) +7Q8 H12 H(C[6a]C[6a,6a]C[6a]) +7Q8 H13 H(C[6a]C[6a]2) +7Q8 H14 H(C[6a]C[6a]2) +7Q8 H15 H(C[6a]C[6a,6a]C[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +7Q8 N2 IN1 SINGLE n 2.13 0.2 2.13 0.2 +7Q8 IN1 CL1 SINGLE n 2.44 0.2 2.44 0.2 +7Q8 S1 IN1 SINGLE n 2.47 0.2 2.47 0.2 +7Q8 N1 IN1 SINGLE n 2.13 0.2 2.13 0.2 +7Q8 C1 C6 SINGLE y 1.418 0.0100 1.418 0.0100 +7Q8 C1 C7 DOUBLE y 1.409 0.0100 1.409 0.0100 +7Q8 C1 C5 SINGLE y 1.414 0.0112 1.414 0.0112 +7Q8 C6 N1 DOUBLE y 1.368 0.0100 1.368 0.0100 +7Q8 C6 C2 SINGLE y 1.410 0.0138 1.410 0.0138 +7Q8 C7 C8 SINGLE y 1.360 0.0100 1.360 0.0100 +7Q8 C8 C9 DOUBLE y 1.412 0.0100 1.412 0.0100 +7Q8 C9 N1 SINGLE y 1.323 0.0100 1.323 0.0100 +7Q8 C9 C10 SINGLE n 1.467 0.0100 1.467 0.0100 +7Q8 C10 N2 DOUBLE n 1.268 0.0105 1.268 0.0105 +7Q8 N2 N3 SINGLE n 1.387 0.0143 1.387 0.0143 +7Q8 N3 C13 DOUBLE n 1.284 0.0200 1.284 0.0200 +7Q8 C13 S1 SINGLE n 1.674 0.0190 1.674 0.0190 +7Q8 C13 N4 SINGLE n 1.325 0.0200 1.325 0.0200 +7Q8 N4 C16 SINGLE n 1.450 0.0200 1.450 0.0200 +7Q8 N4 C17 SINGLE n 1.450 0.0200 1.450 0.0200 +7Q8 C2 C3 DOUBLE y 1.364 0.0110 1.364 0.0110 +7Q8 C3 C4 SINGLE y 1.401 0.0145 1.401 0.0145 +7Q8 C4 C5 DOUBLE y 1.360 0.0112 1.360 0.0112 +7Q8 C7 H1 SINGLE n 1.085 0.0150 0.943 0.0174 +7Q8 C8 H2 SINGLE n 1.085 0.0150 0.942 0.0173 +7Q8 C10 H3 SINGLE n 1.085 0.0150 0.949 0.0200 +7Q8 C16 H6 SINGLE n 1.092 0.0100 0.973 0.0189 +7Q8 C16 H7 SINGLE n 1.092 0.0100 0.973 0.0189 +7Q8 C16 H8 SINGLE n 1.092 0.0100 0.973 0.0189 +7Q8 C17 H9 SINGLE n 1.092 0.0100 0.973 0.0189 +7Q8 C17 H10 SINGLE n 1.092 0.0100 0.973 0.0189 +7Q8 C17 H11 SINGLE n 1.092 0.0100 0.973 0.0189 +7Q8 C2 H12 SINGLE n 1.085 0.0150 0.944 0.0200 +7Q8 C3 H13 SINGLE n 1.085 0.0150 0.944 0.0200 +7Q8 C4 H14 SINGLE n 1.085 0.0150 0.944 0.0200 +7Q8 C5 H15 SINGLE n 1.085 0.0150 0.941 0.0175 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +7Q8 IN1 N2 C10 123.5145 5.0 +7Q8 IN1 N2 N3 123.5145 5.0 +7Q8 IN1 S1 C13 109.47 5.0 +7Q8 IN1 N1 C6 121.2795 5.0 +7Q8 IN1 N1 C9 121.2795 5.0 +7Q8 C6 C1 C7 118.821 1.50 +7Q8 C6 C1 C5 119.051 1.50 +7Q8 C7 C1 C5 122.128 1.50 +7Q8 C1 C6 N1 122.136 1.50 +7Q8 C1 C6 C2 119.291 1.50 +7Q8 N1 C6 C2 118.573 1.50 +7Q8 C1 C7 C8 119.587 1.50 +7Q8 C1 C7 H1 120.022 1.50 +7Q8 C8 C7 H1 120.390 1.50 +7Q8 C7 C8 C9 118.659 1.50 +7Q8 C7 C8 H2 120.764 1.50 +7Q8 C9 C8 H2 120.577 1.50 +7Q8 C8 C9 N1 123.356 1.50 +7Q8 C8 C9 C10 120.828 1.50 +7Q8 N1 C9 C10 115.816 1.50 +7Q8 C6 N1 C9 117.441 1.50 +7Q8 C9 C10 N2 120.983 2.86 +7Q8 C9 C10 H3 119.740 2.34 +7Q8 N2 C10 H3 119.277 1.50 +7Q8 C10 N2 N3 112.971 3.00 +7Q8 N2 N3 C13 119.278 2.42 +7Q8 N3 C13 S1 121.746 3.00 +7Q8 N3 C13 N4 117.631 3.00 +7Q8 S1 C13 N4 120.623 3.00 +7Q8 C13 N4 C16 122.001 3.00 +7Q8 C13 N4 C17 122.001 3.00 +7Q8 C16 N4 C17 115.999 1.63 +7Q8 N4 C16 H6 109.472 1.50 +7Q8 N4 C16 H7 109.472 1.50 +7Q8 N4 C16 H8 109.472 1.50 +7Q8 H6 C16 H7 109.430 1.62 +7Q8 H6 C16 H8 109.430 1.62 +7Q8 H7 C16 H8 109.430 1.62 +7Q8 N4 C17 H9 109.472 1.50 +7Q8 N4 C17 H10 109.472 1.50 +7Q8 N4 C17 H11 109.472 1.50 +7Q8 H9 C17 H10 109.430 1.62 +7Q8 H9 C17 H11 109.430 1.62 +7Q8 H10 C17 H11 109.430 1.62 +7Q8 C6 C2 C3 120.245 1.50 +7Q8 C6 C2 H12 119.624 1.50 +7Q8 C3 C2 H12 120.128 1.50 +7Q8 C2 C3 C4 120.745 1.50 +7Q8 C2 C3 H13 119.546 1.50 +7Q8 C4 C3 H13 119.708 1.50 +7Q8 C3 C4 C5 120.348 1.50 +7Q8 C3 C4 H14 119.812 1.50 +7Q8 C5 C4 H14 119.842 1.50 +7Q8 C1 C5 C4 120.320 1.50 +7Q8 C1 C5 H15 119.930 1.50 +7Q8 C4 C5 H15 119.750 1.50 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +7Q8 const_0 C7 C1 C6 N1 0.000 0.0 1 +7Q8 const_1 C6 C1 C5 C4 0.000 0.0 1 +7Q8 const_2 C6 C1 C7 C8 0.000 0.0 1 +7Q8 sp2_sp3_1 C13 N4 C16 H6 0.000 20.0 6 +7Q8 sp2_sp3_2 C13 N4 C17 H9 0.000 20.0 6 +7Q8 const_3 C6 C2 C3 C4 0.000 0.0 1 +7Q8 const_4 C2 C3 C4 C5 0.000 0.0 1 +7Q8 const_5 C3 C4 C5 C1 0.000 0.0 1 +7Q8 const_6 C3 C2 C6 C1 0.000 0.0 1 +7Q8 const_7 C1 C6 N1 C9 0.000 0.0 1 +7Q8 const_8 C1 C7 C8 C9 0.000 0.0 1 +7Q8 const_9 C7 C8 C9 C10 180.000 0.0 1 +7Q8 const_10 C10 C9 N1 C6 180.000 0.0 1 +7Q8 sp2_sp2_1 N2 C10 C9 C8 180.000 5.0 2 +7Q8 sp2_sp2_2 C9 C10 N2 N3 180.000 5.0 2 +7Q8 sp2_sp2_3 C10 N2 N3 C13 180.000 5.0 2 +7Q8 sp2_sp2_4 S1 C13 N3 N2 180.000 5.0 2 +7Q8 sp2_sp2_5 N3 C13 N4 C16 180.000 5.0 2 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +7Q8 plan-6 IN1 0.060 +7Q8 plan-6 N2 0.060 +7Q8 plan-6 C10 0.060 +7Q8 plan-6 N3 0.060 +7Q8 plan-7 IN1 0.060 +7Q8 plan-7 N1 0.060 +7Q8 plan-7 C6 0.060 +7Q8 plan-7 C9 0.060 +7Q8 plan-1 C1 0.020 +7Q8 plan-1 C2 0.020 +7Q8 plan-1 C3 0.020 +7Q8 plan-1 C4 0.020 +7Q8 plan-1 C5 0.020 +7Q8 plan-1 C6 0.020 +7Q8 plan-1 C7 0.020 +7Q8 plan-1 H12 0.020 +7Q8 plan-1 H13 0.020 +7Q8 plan-1 H14 0.020 +7Q8 plan-1 H15 0.020 +7Q8 plan-1 N1 0.020 +7Q8 plan-2 C1 0.020 +7Q8 plan-2 C10 0.020 +7Q8 plan-2 C2 0.020 +7Q8 plan-2 C5 0.020 +7Q8 plan-2 C6 0.020 +7Q8 plan-2 C7 0.020 +7Q8 plan-2 C8 0.020 +7Q8 plan-2 C9 0.020 +7Q8 plan-2 H1 0.020 +7Q8 plan-2 H2 0.020 +7Q8 plan-2 N1 0.020 +7Q8 plan-3 C10 0.020 +7Q8 plan-3 C9 0.020 +7Q8 plan-3 H3 0.020 +7Q8 plan-3 N2 0.020 +7Q8 plan-4 C13 0.020 +7Q8 plan-4 N3 0.020 +7Q8 plan-4 N4 0.020 +7Q8 plan-4 S1 0.020 +7Q8 plan-5 C13 0.020 +7Q8 plan-5 C16 0.020 +7Q8 plan-5 C17 0.020 +7Q8 plan-5 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7Q8 ring-1 C1 YES +7Q8 ring-1 C6 YES +7Q8 ring-1 C2 YES +7Q8 ring-1 C3 YES +7Q8 ring-1 C4 YES +7Q8 ring-1 C5 YES +7Q8 ring-2 C1 YES +7Q8 ring-2 C6 YES +7Q8 ring-2 C7 YES +7Q8 ring-2 C8 YES +7Q8 ring-2 C9 YES +7Q8 ring-2 N1 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7Q8 acedrg 311 'dictionary generator' +7Q8 'acedrg_database' 12 'data source' +7Q8 rdkit 2019.09.1 'Chemoinformatics tool' +7Q8 servalcat 0.4.93 'optimization tool' +7Q8 metalCoord 0.1.63 'metal coordination analysis' diff --git a/8/82N.cif b/8/82N.cif new file mode 100644 index 000000000..2c652870e --- /dev/null +++ b/8/82N.cif @@ -0,0 +1,109 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +82N 82N "NICKEL IRON CLSUTER WITH CYANIDE BOUND" NON-POLYMER 6 6 . + +data_comp_82N +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +82N NI NI NI NI 5.00 55.000 12.394 47.272 +82N FE3 FE3 FE FE 6.00 54.830 9.110 47.282 +82N FE4 FE4 FE FE 6.00 54.900 10.464 50.446 +82N FE1 FE1 FE FE 6.00 52.328 10.630 48.602 +82N C C C C -1 54.087 13.769 46.330 +82N N N N NSP 0 53.487 14.674 45.711 +82N S1 S1 S S -2 55.995 10.770 48.331 +82N S2 S2 S S -2 53.586 8.919 49.239 +82N S3 S3 S S -2 53.105 12.003 50.201 +82N S4 S4 S S -2 53.514 10.911 46.695 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +82N C C(N) +82N N N(C) +82N S1 S +82N S2 S +82N S3 S +82N S4 S + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +82N C NI SINGLE n 1.9 0.04 1.9 0.04 +82N NI S1 SINGLE n 2.17 0.03 2.17 0.03 +82N NI S4 SINGLE n 2.17 0.03 2.17 0.03 +82N S1 FE3 SINGLE n 2.33 0.1 2.33 0.1 +82N S1 FE4 SINGLE n 2.33 0.1 2.33 0.1 +82N FE1 S2 SINGLE n 2.33 0.1 2.33 0.1 +82N FE1 S3 SINGLE n 2.33 0.1 2.33 0.1 +82N FE1 S4 SINGLE n 2.33 0.1 2.33 0.1 +82N S2 FE3 SINGLE n 2.33 0.1 2.33 0.1 +82N S2 FE4 SINGLE n 2.33 0.1 2.33 0.1 +82N S3 FE4 SINGLE n 2.33 0.1 2.33 0.1 +82N FE3 S4 SINGLE n 2.33 0.1 2.33 0.1 +82N C N TRIPLE n 1.250 0.0200 1.250 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +82N NI C N 180.00 5.0 +82N NI S1 FE3 109.47 5.0 +82N NI S1 FE4 109.47 5.0 +82N NI S4 FE1 109.47 5.0 +82N NI S4 FE3 109.47 5.0 +82N FE3 S1 FE4 109.47 5.0 +82N FE3 S2 FE1 109.47 5.0 +82N FE3 S2 FE4 109.47 5.0 +82N FE3 S4 FE1 109.47 5.0 +82N FE4 S2 FE1 109.47 5.0 +82N FE4 S3 FE1 109.47 5.0 +82N S2 FE1 S3 120.0 5.0 +82N S2 FE1 S4 120.0 5.0 +82N S3 FE1 S4 120.0 5.0 +82N S1 FE3 S2 101.53 5.0 +82N S1 FE3 S4 101.54 5.0 +82N S2 FE3 S4 101.54 5.0 +82N S1 FE4 S2 101.54 5.0 +82N S1 FE4 S3 101.54 5.0 +82N S2 FE4 S3 101.53 5.0 +82N C NI S1 180.0 5.0 +82N C NI S4 90.0 5.0 +82N S1 NI S4 90.0 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +82N acedrg 311 'dictionary generator' +82N 'acedrg_database' 12 'data source' +82N rdkit 2019.09.1 'Chemoinformatics tool' +82N servalcat 0.4.93 'optimization tool' +82N metalCoord 0.1.63 'metal coordination analysis' diff --git a/8/830.cif b/8/830.cif index 261a08111..13083d190 100644 --- a/8/830.cif +++ b/8/830.cif @@ -7,62 +7,63 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -830 830 'dipotassium (2-oxo-2-{[3-(3-phenoxyp' NON-POLYMER 44 26 . +830 830 "dipotassium (2-oxo-2-{[3-(3-phenoxyphenyl)propyl]amino}ethyl)phosphonate" NON-POLYMER 42 24 . data_comp_830 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -830 KOAD K K 0.000 0.000 0.000 0.000 -830 OAD O O2 0.000 -1.992 -1.263 0.005 -830 PAX P P 0.000 -2.817 -1.192 -1.377 -830 OAB O O 0.000 -4.041 -2.016 -1.265 -830 OAC O O2 0.000 -1.901 -1.753 -2.577 -830 KOAC K K 0.000 -1.210 -3.992 -2.293 -830 CAQ C CH2 0.000 -3.278 0.537 -1.721 -830 HAQ H H 0.000 -3.757 0.597 -2.701 -830 HAQA H H 0.000 -2.381 1.160 -1.718 -830 CAT C C 0.000 -4.234 1.023 -0.662 -830 OAA O O 0.000 -3.811 1.382 0.417 -830 NAR N NH1 0.000 -5.557 1.059 -0.913 -830 HNAR H H 0.000 -5.909 0.760 -1.812 -830 CAO C CH2 0.000 -6.486 1.530 0.117 -830 HAO H H 0.000 -6.239 2.559 0.385 -830 HAOA H H 0.000 -6.400 0.894 1.001 -830 CAN C CH2 0.000 -7.917 1.469 -0.420 -830 HAN H H 0.000 -8.161 0.439 -0.688 -830 HANA H H 0.000 -8.000 2.104 -1.305 -830 CAP C CH2 0.000 -8.887 1.962 0.655 -830 HAP H H 0.000 -8.640 2.992 0.922 -830 HAPA H H 0.000 -8.801 1.328 1.539 -830 CAU C CR6 0.000 -10.297 1.903 0.126 -830 CAM C CR16 0.000 -11.050 0.758 0.297 -830 HAM H H 0.000 -10.629 -0.096 0.812 -830 CAI C CR16 0.000 -10.834 2.994 -0.532 -830 HAI H H 0.000 -10.242 3.891 -0.662 -830 CAH C CR16 0.000 -12.125 2.941 -1.024 -830 HAH H H 0.000 -12.543 3.796 -1.542 -830 CAL C CR16 0.000 -12.883 1.799 -0.855 -830 HAL H H 0.000 -13.894 1.758 -1.240 -830 CAW C CR6 0.000 -12.349 0.704 -0.191 -830 OAS O O2 0.000 -13.092 -0.420 -0.023 -830 CAV C CR6 0.000 -13.851 -0.522 1.100 -830 CAJ C CR16 0.000 -13.860 0.509 2.028 -830 HAJ H H 0.000 -13.262 1.396 1.860 -830 CAK C CR16 0.000 -14.617 -1.658 1.320 -830 HAK H H 0.000 -14.611 -2.465 0.598 -830 CAG C CR16 0.000 -15.388 -1.758 2.462 -830 HAG H H 0.000 -15.987 -2.644 2.634 -830 CAE C CR16 0.000 -15.396 -0.729 3.386 -830 HAE H H 0.000 -16.001 -0.811 4.281 -830 CAF C CR16 0.000 -14.633 0.403 3.168 -830 HAF H H 0.000 -14.641 1.208 3.893 +830 KOAC KOAC K K 1.00 23.080 52.741 34.992 +830 KOAD KOAD K K 1.00 23.847 48.841 35.714 +830 CAJ CAJ C CR16 0 12.966 58.321 36.647 +830 CAF CAF C CR16 0 12.151 59.302 36.109 +830 CAE CAE C CR16 0 11.783 60.393 36.857 +830 CAG CAG C CR16 0 12.220 60.507 38.155 +830 CAK CAK C CR16 0 13.029 59.533 38.716 +830 CAV CAV C CR6 0 13.390 58.443 37.956 +830 OAS OAS O O 0 14.208 57.507 38.605 +830 CAW CAW C CR6 0 15.065 56.509 38.135 +830 CAM CAM C CR16 0 15.784 56.566 36.951 +830 CAL CAL C CR16 0 15.059 55.366 38.899 +830 CAH CAH C CR16 0 15.836 54.296 38.509 +830 CAI CAI C CR16 0 16.585 54.356 37.352 +830 CAU CAU C CR6 0 16.588 55.500 36.562 +830 CAP CAP C CH2 0 17.406 55.572 35.289 +830 CAN CAN C CH2 0 18.880 56.000 35.429 +830 CAO CAO C CH2 0 19.808 55.005 36.118 +830 NAR NAR N NH1 0 19.695 53.615 35.675 +830 CAT CAT C C 0 19.639 52.526 36.465 +830 OAA OAA O O 0 19.836 52.545 37.682 +830 CAQ CAQ C CH2 0 19.241 51.235 35.777 +830 PAX PAX P P 0 20.654 50.220 35.255 +830 OAC OAC O OP -1 21.309 50.936 34.076 +830 OAD OAD O OP -1 21.598 50.119 36.451 +830 OAB OAB O O 0 20.101 48.855 34.853 +830 HAJ HAJ H H 0 13.207 57.569 36.132 +830 HAF HAF H H 0 11.854 59.221 35.217 +830 HAE HAE H H 0 11.233 61.062 36.481 +830 HAG HAG H H 0 11.968 61.256 38.671 +830 HAK HAK H H 0 13.327 59.615 39.610 +830 HAM HAM H H 0 15.777 57.354 36.430 +830 HAL HAL H H 0 14.544 55.321 39.690 +830 HAH HAH H H 0 15.853 53.517 39.037 +830 HAI HAI H H 0 17.114 53.618 37.102 +830 HAP HAP H H 0 16.968 56.195 34.673 +830 HAPA HAPA H H 0 17.372 54.700 34.845 +830 HAN HAN H H 0 18.913 56.846 35.935 +830 HANA HANA H H 0 19.240 56.180 34.530 +830 HAO HAO H H 0 19.642 55.042 37.082 +830 HAOA HAOA H H 0 20.733 55.293 35.981 +830 HNAR HNAR H H 0 19.695 53.508 34.803 +830 HAQ HAQ H H 0 18.694 51.435 34.997 +830 HAQA HAQA H H 0 18.703 50.703 36.389 loop_ _chem_comp_tree.comp_id @@ -70,107 +71,155 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -830 KOAD n/a OAD START -830 OAD KOAD PAX . -830 PAX OAD CAQ . -830 OAB PAX . . -830 OAC PAX KOAC . -830 KOAC OAC . . -830 CAQ PAX CAT . -830 HAQ CAQ . . -830 HAQA CAQ . . -830 CAT CAQ NAR . -830 OAA CAT . . -830 NAR CAT CAO . -830 HNAR NAR . . -830 CAO NAR CAN . -830 HAO CAO . . -830 HAOA CAO . . -830 CAN CAO CAP . -830 HAN CAN . . -830 HANA CAN . . -830 CAP CAN CAU . -830 HAP CAP . . -830 HAPA CAP . . -830 CAU CAP CAI . -830 CAM CAU HAM . -830 HAM CAM . . -830 CAI CAU CAH . -830 HAI CAI . . -830 CAH CAI CAL . -830 HAH CAH . . -830 CAL CAH CAW . -830 HAL CAL . . -830 CAW CAL OAS . -830 OAS CAW CAV . -830 CAV OAS CAK . -830 CAJ CAV HAJ . -830 HAJ CAJ . . -830 CAK CAV CAG . -830 HAK CAK . . -830 CAG CAK CAE . -830 HAG CAG . . -830 CAE CAG CAF . -830 HAE CAE . . -830 CAF CAE HAF . -830 HAF CAF . END -830 CAJ CAF . ADD -830 CAW CAM . ADD +830 KOAD n/a OAD START +830 OAD KOAD PAX . +830 PAX OAD CAQ . +830 OAB PAX . . +830 OAC PAX KOAC . +830 KOAC OAC . . +830 CAQ PAX CAT . +830 HAQ CAQ . . +830 HAQA CAQ . . +830 CAT CAQ NAR . +830 OAA CAT . . +830 NAR CAT CAO . +830 HNAR NAR . . +830 CAO NAR CAN . +830 HAO CAO . . +830 HAOA CAO . . +830 CAN CAO CAP . +830 HAN CAN . . +830 HANA CAN . . +830 CAP CAN CAU . +830 HAP CAP . . +830 HAPA CAP . . +830 CAU CAP CAI . +830 CAM CAU HAM . +830 HAM CAM . . +830 CAI CAU CAH . +830 HAI CAI . . +830 CAH CAI CAL . +830 HAH CAH . . +830 CAL CAH CAW . +830 HAL CAL . . +830 CAW CAL OAS . +830 OAS CAW CAV . +830 CAV OAS CAK . +830 CAJ CAV HAJ . +830 HAJ CAJ . . +830 CAK CAV CAG . +830 HAK CAK . . +830 CAG CAK CAE . +830 HAG CAG . . +830 CAE CAG CAF . +830 HAE CAE . . +830 CAF CAE HAF . +830 HAF CAF . END +830 CAJ CAF . ADD +830 CAW CAM . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +830 CAJ C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +830 CAF C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +830 CAE C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +830 CAG C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +830 CAK C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +830 CAV C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<3>,2|H<1>} +830 OAS O(C[6a]C[6a]2)2 +830 CAW C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<3>,1|C<4>,1|H<1>} +830 CAM C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +830 CAL C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +830 CAH C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|O<2>} +830 CAI C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +830 CAU C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>} +830 CAP C(C[6a]C[6a]2)(CCHH)(H)2 +830 CAN C(CC[6a]HH)(CHHN)(H)2 +830 CAO C(CCHH)(NCH)(H)2 +830 NAR N(CCHH)(CCO)(H) +830 CAT C(CHHP)(NCH)(O) +830 OAA O(CCN) +830 CAQ C(PO3)(CNO)(H)2 +830 PAX P(CCHH)(O)3 +830 OAC O(PCOO) +830 OAD O(PCOO) +830 OAB O(PCOO) +830 HAJ H(C[6a]C[6a]2) +830 HAF H(C[6a]C[6a]2) +830 HAE H(C[6a]C[6a]2) +830 HAG H(C[6a]C[6a]2) +830 HAK H(C[6a]C[6a]2) +830 HAM H(C[6a]C[6a]2) +830 HAL H(C[6a]C[6a]2) +830 HAH H(C[6a]C[6a]2) +830 HAI H(C[6a]C[6a]2) +830 HAP H(CC[6a]CH) +830 HAPA H(CC[6a]CH) +830 HAN H(CCCH) +830 HANA H(CCCH) +830 HAO H(CCHN) +830 HAOA H(CCHN) +830 HNAR H(NCC) +830 HAQ H(CCHP) +830 HAQA H(CCHP) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -830 CAJ CAF double 1.390 0.020 1.390 0.020 -830 CAJ CAV single 1.390 0.020 1.390 0.020 -830 CAF CAE single 1.390 0.020 1.390 0.020 -830 CAE CAG double 1.390 0.020 1.390 0.020 -830 CAG CAK single 1.390 0.020 1.390 0.020 -830 CAK CAV double 1.390 0.020 1.390 0.020 -830 CAV OAS single 1.370 0.020 1.370 0.020 -830 OAS CAW single 1.370 0.020 1.370 0.020 -830 CAW CAM double 1.390 0.020 1.390 0.020 -830 CAW CAL single 1.390 0.020 1.390 0.020 -830 CAM CAU single 1.390 0.020 1.390 0.020 -830 CAL CAH double 1.390 0.020 1.390 0.020 -830 CAH CAI single 1.390 0.020 1.390 0.020 -830 CAI CAU double 1.390 0.020 1.390 0.020 -830 CAU CAP single 1.511 0.020 1.511 0.020 -830 CAP CAN single 1.524 0.020 1.524 0.020 -830 CAN CAO single 1.524 0.020 1.524 0.020 -830 CAO NAR single 1.450 0.020 1.450 0.020 -830 NAR CAT single 1.330 0.020 1.330 0.020 -830 OAA CAT double 1.220 0.020 1.220 0.020 -830 CAT CAQ single 1.510 0.020 1.510 0.020 -830 CAQ PAX single 1.812 0.020 1.812 0.020 -830 OAC PAX single 1.610 0.020 1.610 0.020 -830 PAX OAD single 1.610 0.020 1.610 0.020 -830 OAB PAX double 1.480 0.020 1.480 0.020 -830 HAJ CAJ single 1.082 0.013 0.975 0.010 -830 HAF CAF single 1.082 0.013 0.975 0.010 -830 HAE CAE single 1.082 0.013 0.975 0.010 -830 HAG CAG single 1.082 0.013 0.975 0.010 -830 HAK CAK single 1.082 0.013 0.975 0.010 -830 HAM CAM single 1.082 0.013 0.975 0.010 -830 HAL CAL single 1.082 0.013 0.975 0.010 -830 HAH CAH single 1.082 0.013 0.975 0.010 -830 HAI CAI single 1.082 0.013 0.975 0.010 -830 HAP CAP single 1.089 0.010 0.989 0.005 -830 HAPA CAP single 1.089 0.010 0.989 0.005 -830 HAN CAN single 1.089 0.010 0.989 0.005 -830 HANA CAN single 1.089 0.010 0.989 0.005 -830 HAO CAO single 1.089 0.010 0.989 0.005 -830 HAOA CAO single 1.089 0.010 0.989 0.005 -830 HNAR NAR single 1.016 0.010 0.899 0.007 -830 HAQ CAQ single 1.089 0.010 0.989 0.005 -830 HAQA CAQ single 1.089 0.010 0.989 0.005 -830 KOAC OAC single 2.700 0.020 2.700 0.020 -830 OAD KOAD single 2.700 0.020 2.700 0.020 +830 OAC KOAC SINGLE n 2.69 0.2 2.69 0.2 +830 OAD KOAD SINGLE n 2.69 0.2 2.69 0.2 +830 CAJ CAF DOUBLE y 1.385 0.0116 1.385 0.0116 +830 CAJ CAV SINGLE y 1.375 0.0137 1.375 0.0137 +830 CAF CAE SINGLE y 1.376 0.0147 1.376 0.0147 +830 CAE CAG DOUBLE y 1.376 0.0147 1.376 0.0147 +830 CAG CAK SINGLE y 1.385 0.0116 1.385 0.0116 +830 CAK CAV DOUBLE y 1.375 0.0137 1.375 0.0137 +830 CAV OAS SINGLE n 1.393 0.0141 1.393 0.0141 +830 OAS CAW SINGLE n 1.392 0.0100 1.392 0.0100 +830 CAW CAM DOUBLE y 1.383 0.0100 1.383 0.0100 +830 CAW CAL SINGLE y 1.375 0.0100 1.375 0.0100 +830 CAM CAU SINGLE y 1.389 0.0107 1.389 0.0107 +830 CAL CAH DOUBLE y 1.381 0.0113 1.381 0.0113 +830 CAH CAI SINGLE y 1.381 0.0119 1.381 0.0119 +830 CAI CAU DOUBLE y 1.390 0.0116 1.390 0.0116 +830 CAU CAP SINGLE n 1.510 0.0105 1.510 0.0105 +830 CAP CAN SINGLE n 1.530 0.0136 1.530 0.0136 +830 CAN CAO SINGLE n 1.519 0.0100 1.519 0.0100 +830 CAO NAR SINGLE n 1.456 0.0106 1.456 0.0106 +830 NAR CAT SINGLE n 1.337 0.0100 1.337 0.0100 +830 CAT OAA DOUBLE n 1.231 0.0100 1.231 0.0100 +830 CAT CAQ SINGLE n 1.513 0.0100 1.513 0.0100 +830 CAQ PAX SINGLE n 1.819 0.0200 1.819 0.0200 +830 PAX OAC SINGLE n 1.527 0.0100 1.527 0.0100 +830 PAX OAD SINGLE n 1.527 0.0100 1.527 0.0100 +830 PAX OAB DOUBLE n 1.527 0.0100 1.527 0.0100 +830 CAJ HAJ SINGLE n 1.085 0.0150 0.945 0.0200 +830 CAF HAF SINGLE n 1.085 0.0150 0.944 0.0200 +830 CAE HAE SINGLE n 1.085 0.0150 0.944 0.0170 +830 CAG HAG SINGLE n 1.085 0.0150 0.944 0.0200 +830 CAK HAK SINGLE n 1.085 0.0150 0.945 0.0200 +830 CAM HAM SINGLE n 1.085 0.0150 0.945 0.0144 +830 CAL HAL SINGLE n 1.085 0.0150 0.945 0.0200 +830 CAH HAH SINGLE n 1.085 0.0150 0.941 0.0129 +830 CAI HAI SINGLE n 1.085 0.0150 0.944 0.0143 +830 CAP HAP SINGLE n 1.092 0.0100 0.979 0.0139 +830 CAP HAPA SINGLE n 1.092 0.0100 0.979 0.0139 +830 CAN HAN SINGLE n 1.092 0.0100 0.986 0.0142 +830 CAN HANA SINGLE n 1.092 0.0100 0.986 0.0142 +830 CAO HAO SINGLE n 1.092 0.0100 0.979 0.0175 +830 CAO HAOA SINGLE n 1.092 0.0100 0.979 0.0175 +830 NAR HNAR SINGLE n 1.013 0.0120 0.874 0.0200 +830 CAQ HAQ SINGLE n 1.092 0.0100 0.973 0.0200 +830 CAQ HAQA SINGLE n 1.092 0.0100 0.973 0.0200 loop_ _chem_comp_angle.comp_id @@ -179,81 +228,81 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -830 KOAD OAD PAX 120.000 3.000 -830 OAD PAX OAB 109.500 3.000 -830 OAD PAX OAC 102.600 3.000 -830 OAD PAX CAQ 109.500 3.000 -830 OAB PAX OAC 109.500 3.000 -830 OAB PAX CAQ 109.500 3.000 -830 OAC PAX CAQ 109.500 3.000 -830 PAX OAC KOAC 120.000 3.000 -830 PAX CAQ HAQ 109.500 3.000 -830 PAX CAQ HAQA 109.500 3.000 -830 PAX CAQ CAT 109.500 3.000 -830 HAQ CAQ HAQA 107.900 3.000 -830 HAQ CAQ CAT 109.470 3.000 -830 HAQA CAQ CAT 109.470 3.000 -830 CAQ CAT OAA 120.500 3.000 -830 CAQ CAT NAR 116.500 3.000 -830 OAA CAT NAR 123.000 3.000 -830 CAT NAR HNAR 120.000 3.000 -830 CAT NAR CAO 121.500 3.000 -830 HNAR NAR CAO 118.500 3.000 -830 NAR CAO HAO 109.470 3.000 -830 NAR CAO HAOA 109.470 3.000 -830 NAR CAO CAN 112.000 3.000 -830 HAO CAO HAOA 107.900 3.000 -830 HAO CAO CAN 109.470 3.000 -830 HAOA CAO CAN 109.470 3.000 -830 CAO CAN HAN 109.470 3.000 -830 CAO CAN HANA 109.470 3.000 -830 CAO CAN CAP 111.000 3.000 -830 HAN CAN HANA 107.900 3.000 -830 HAN CAN CAP 109.470 3.000 -830 HANA CAN CAP 109.470 3.000 -830 CAN CAP HAP 109.470 3.000 -830 CAN CAP HAPA 109.470 3.000 -830 CAN CAP CAU 109.470 3.000 -830 HAP CAP HAPA 107.900 3.000 -830 HAP CAP CAU 109.470 3.000 -830 HAPA CAP CAU 109.470 3.000 -830 CAP CAU CAM 120.000 3.000 -830 CAP CAU CAI 120.000 3.000 -830 CAM CAU CAI 120.000 3.000 -830 CAU CAM HAM 120.000 3.000 -830 CAU CAM CAW 120.000 3.000 -830 HAM CAM CAW 120.000 3.000 -830 CAU CAI HAI 120.000 3.000 -830 CAU CAI CAH 120.000 3.000 -830 HAI CAI CAH 120.000 3.000 -830 CAI CAH HAH 120.000 3.000 -830 CAI CAH CAL 120.000 3.000 -830 HAH CAH CAL 120.000 3.000 -830 CAH CAL HAL 120.000 3.000 -830 CAH CAL CAW 120.000 3.000 -830 HAL CAL CAW 120.000 3.000 -830 CAL CAW OAS 120.000 3.000 -830 CAL CAW CAM 120.000 3.000 -830 OAS CAW CAM 120.000 3.000 -830 CAW OAS CAV 120.000 3.000 -830 OAS CAV CAJ 120.000 3.000 -830 OAS CAV CAK 120.000 3.000 -830 CAJ CAV CAK 120.000 3.000 -830 CAV CAJ HAJ 120.000 3.000 -830 CAV CAJ CAF 120.000 3.000 -830 HAJ CAJ CAF 120.000 3.000 -830 CAV CAK HAK 120.000 3.000 -830 CAV CAK CAG 120.000 3.000 -830 HAK CAK CAG 120.000 3.000 -830 CAK CAG HAG 120.000 3.000 -830 CAK CAG CAE 120.000 3.000 -830 HAG CAG CAE 120.000 3.000 -830 CAG CAE HAE 120.000 3.000 -830 CAG CAE CAF 120.000 3.000 -830 HAE CAE CAF 120.000 3.000 -830 CAE CAF HAF 120.000 3.000 -830 CAE CAF CAJ 120.000 3.000 -830 HAF CAF CAJ 120.000 3.000 +830 KOAC OAC PAX 109.47 5.0 +830 KOAD OAD PAX 109.47 5.0 +830 CAF CAJ CAV 118.715 1.50 +830 CAF CAJ HAJ 120.614 1.50 +830 CAV CAJ HAJ 120.671 1.50 +830 CAJ CAF CAE 120.717 1.50 +830 CAJ CAF HAF 119.446 1.50 +830 CAE CAF HAF 119.837 1.50 +830 CAF CAE CAG 119.952 1.50 +830 CAF CAE HAE 120.024 1.50 +830 CAG CAE HAE 120.024 1.50 +830 CAE CAG CAK 120.717 1.50 +830 CAE CAG HAG 119.837 1.50 +830 CAK CAG HAG 119.446 1.50 +830 CAG CAK CAV 118.715 1.50 +830 CAG CAK HAK 120.614 1.50 +830 CAV CAK HAK 120.671 1.50 +830 CAJ CAV CAK 121.184 1.50 +830 CAJ CAV OAS 119.408 3.00 +830 CAK CAV OAS 119.408 3.00 +830 CAV OAS CAW 118.709 3.00 +830 OAS CAW CAM 119.266 3.00 +830 OAS CAW CAL 119.599 3.00 +830 CAM CAW CAL 121.135 1.50 +830 CAW CAM CAU 120.324 1.50 +830 CAW CAM HAM 120.198 1.50 +830 CAU CAM HAM 119.478 1.50 +830 CAW CAL CAH 118.711 1.50 +830 CAW CAL HAL 120.673 1.50 +830 CAH CAL HAL 120.616 1.50 +830 CAL CAH CAI 120.561 1.50 +830 CAL CAH HAH 119.580 1.50 +830 CAI CAH HAH 119.860 1.50 +830 CAH CAI CAU 120.633 1.50 +830 CAH CAI HAI 119.783 1.50 +830 CAU CAI HAI 119.584 1.50 +830 CAM CAU CAI 118.636 1.50 +830 CAM CAU CAP 120.249 2.01 +830 CAI CAU CAP 121.114 1.50 +830 CAU CAP CAN 112.935 2.99 +830 CAU CAP HAP 108.886 1.50 +830 CAU CAP HAPA 108.886 1.50 +830 CAN CAP HAP 108.848 1.50 +830 CAN CAP HAPA 108.848 1.50 +830 HAP CAP HAPA 107.667 2.49 +830 CAP CAN CAO 112.787 1.91 +830 CAP CAN HAN 109.379 1.50 +830 CAP CAN HANA 109.379 1.50 +830 CAO CAN HAN 108.859 1.50 +830 CAO CAN HANA 108.859 1.50 +830 HAN CAN HANA 108.192 1.50 +830 CAN CAO NAR 112.200 2.75 +830 CAN CAO HAO 109.540 1.50 +830 CAN CAO HAOA 109.540 1.50 +830 NAR CAO HAO 108.989 1.50 +830 NAR CAO HAOA 108.989 1.50 +830 HAO CAO HAOA 107.932 1.94 +830 CAO NAR CAT 122.815 3.00 +830 CAO NAR HNAR 118.197 3.00 +830 CAT NAR HNAR 118.988 1.82 +830 NAR CAT OAA 123.693 1.50 +830 NAR CAT CAQ 114.706 1.50 +830 OAA CAT CAQ 121.601 1.50 +830 CAT CAQ PAX 112.876 3.00 +830 CAT CAQ HAQ 108.956 1.50 +830 CAT CAQ HAQA 108.956 1.50 +830 PAX CAQ HAQ 107.556 3.00 +830 PAX CAQ HAQA 107.556 3.00 +830 HAQ CAQ HAQA 107.785 1.50 +830 CAQ PAX OAC 106.926 1.50 +830 CAQ PAX OAD 106.926 1.50 +830 CAQ PAX OAB 106.926 1.50 +830 OAC PAX OAD 111.696 1.50 +830 OAC PAX OAB 111.696 1.50 +830 OAD PAX OAB 111.696 1.50 loop_ _chem_comp_tor.comp_id @@ -265,65 +314,101 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -830 var_1 KOAD OAD PAX CAQ -60.011 20.000 1 -830 var_2 OAD PAX OAC KOAC 60.034 20.000 1 -830 var_3 OAD PAX CAQ CAT -65.010 20.000 1 -830 var_4 PAX CAQ CAT NAR -100.006 20.000 3 -830 CONST_1 CAQ CAT NAR CAO 180.000 0.000 0 -830 var_5 CAT NAR CAO CAN -179.979 20.000 3 -830 var_6 NAR CAO CAN CAP -179.958 20.000 3 -830 var_7 CAO CAN CAP CAU 179.995 20.000 3 -830 var_8 CAN CAP CAU CAI -89.963 20.000 2 -830 CONST_2 CAP CAU CAM CAW 180.000 0.000 0 -830 CONST_3 CAP CAU CAI CAH 180.000 0.000 0 -830 CONST_4 CAU CAI CAH CAL 0.000 0.000 0 -830 CONST_5 CAI CAH CAL CAW 0.000 0.000 0 -830 CONST_6 CAH CAL CAW OAS 180.000 0.000 0 -830 CONST_7 CAL CAW CAM CAU 0.000 0.000 0 -830 var_9 CAL CAW OAS CAV -90.282 20.000 1 -830 var_10 CAW OAS CAV CAK -179.426 20.000 1 -830 CONST_8 OAS CAV CAJ CAF 180.000 0.000 0 -830 CONST_9 CAV CAJ CAF CAE 0.000 0.000 0 -830 CONST_10 OAS CAV CAK CAG 180.000 0.000 0 -830 CONST_11 CAV CAK CAG CAE 0.000 0.000 0 -830 CONST_12 CAK CAG CAE CAF 0.000 0.000 0 -830 CONST_13 CAG CAE CAF CAJ 0.000 0.000 0 +830 const_0 CAE CAF CAJ CAV 0.000 0.0 1 +830 const_1 CAF CAJ CAV OAS 180.000 0.0 1 +830 const_2 CAL CAH CAI CAU 0.000 0.0 1 +830 const_3 CAH CAI CAU CAP 180.000 0.0 1 +830 sp2_sp3_1 CAM CAU CAP CAN -90.000 20.0 6 +830 sp3_sp3_1 CAO CAN CAP CAU 180.000 10.0 3 +830 sp3_sp3_2 CAP CAN CAO NAR 180.000 10.0 3 +830 sp2_sp3_2 CAT NAR CAO CAN 120.000 20.0 6 +830 sp2_sp2_1 OAA CAT NAR CAO 0.000 5.0 2 +830 sp2_sp3_3 NAR CAT CAQ PAX 120.000 20.0 6 +830 sp3_sp3_3 CAT CAQ PAX OAC 180.000 10.0 3 +830 const_4 CAG CAE CAF CAJ 0.000 0.0 1 +830 const_5 CAF CAE CAG CAK 0.000 0.0 1 +830 const_6 CAE CAG CAK CAV 0.000 0.0 1 +830 const_7 CAG CAK CAV OAS 180.000 0.0 1 +830 sp2_sp2_2 CAJ CAV OAS CAW 180.000 5.0 2 +830 sp2_sp2_3 CAM CAW OAS CAV 180.000 5.0 2 +830 const_8 CAU CAM CAW OAS 180.000 0.0 1 +830 const_9 CAH CAL CAW OAS 180.000 0.0 1 +830 const_10 CAW CAM CAU CAP 180.000 0.0 1 +830 const_11 CAI CAH CAL CAW 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +830 chir_1 PAX OAC OAD OAB both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -830 plan-1 CAJ 0.020 -830 plan-1 CAF 0.020 -830 plan-1 CAV 0.020 -830 plan-1 HAJ 0.020 -830 plan-1 CAE 0.020 -830 plan-1 CAG 0.020 -830 plan-1 CAK 0.020 -830 plan-1 HAF 0.020 -830 plan-1 HAE 0.020 -830 plan-1 HAG 0.020 -830 plan-1 HAK 0.020 -830 plan-1 OAS 0.020 -830 plan-2 CAW 0.020 -830 plan-2 OAS 0.020 -830 plan-2 CAM 0.020 -830 plan-2 CAL 0.020 -830 plan-2 CAH 0.020 -830 plan-2 CAI 0.020 -830 plan-2 CAU 0.020 -830 plan-2 HAM 0.020 -830 plan-2 HAL 0.020 -830 plan-2 HAH 0.020 -830 plan-2 HAI 0.020 -830 plan-2 CAP 0.020 -830 plan-3 NAR 0.020 -830 plan-3 CAO 0.020 -830 plan-3 CAT 0.020 +830 plan-1 CAE 0.020 +830 plan-1 CAF 0.020 +830 plan-1 CAG 0.020 +830 plan-1 CAJ 0.020 +830 plan-1 CAK 0.020 +830 plan-1 CAV 0.020 +830 plan-1 HAE 0.020 +830 plan-1 HAF 0.020 +830 plan-1 HAG 0.020 +830 plan-1 HAJ 0.020 +830 plan-1 HAK 0.020 +830 plan-1 OAS 0.020 +830 plan-2 CAH 0.020 +830 plan-2 CAI 0.020 +830 plan-2 CAL 0.020 +830 plan-2 CAM 0.020 +830 plan-2 CAP 0.020 +830 plan-2 CAU 0.020 +830 plan-2 CAW 0.020 +830 plan-2 HAH 0.020 +830 plan-2 HAI 0.020 +830 plan-2 HAL 0.020 +830 plan-2 HAM 0.020 +830 plan-2 OAS 0.020 +830 plan-3 CAO 0.020 +830 plan-3 CAT 0.020 830 plan-3 HNAR 0.020 -830 plan-4 CAT 0.020 -830 plan-4 NAR 0.020 -830 plan-4 OAA 0.020 -830 plan-4 CAQ 0.020 -830 plan-4 HNAR 0.020 +830 plan-3 NAR 0.020 +830 plan-4 CAQ 0.020 +830 plan-4 CAT 0.020 +830 plan-4 NAR 0.020 +830 plan-4 OAA 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +830 ring-1 CAJ YES +830 ring-1 CAF YES +830 ring-1 CAE YES +830 ring-1 CAG YES +830 ring-1 CAK YES +830 ring-1 CAV YES +830 ring-2 CAW YES +830 ring-2 CAM YES +830 ring-2 CAL YES +830 ring-2 CAH YES +830 ring-2 CAI YES +830 ring-2 CAU YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +830 acedrg 311 'dictionary generator' +830 'acedrg_database' 12 'data source' +830 rdkit 2019.09.1 'Chemoinformatics tool' +830 servalcat 0.4.93 'optimization tool' +830 metalCoord 0.1.63 'metal coordination analysis' diff --git a/8/83L.cif b/8/83L.cif new file mode 100644 index 000000000..f47286e4f --- /dev/null +++ b/8/83L.cif @@ -0,0 +1,521 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +83L 83L "10,20-Diphenyl-5,15-diaza-porphyrin containing FE" NON-POLYMER 54 36 . + +data_comp_83L +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +83L FE FE FE FE 2.00 -80.690 29.194 14.834 +83L C8 C8 C CR5 0 -79.418 26.356 14.246 +83L C7 C7 C CR15 0 -78.142 25.865 13.963 +83L C5 C5 C CR5 0 -78.037 28.050 14.059 +83L C4 C4 C CR5 0 -78.073 30.534 14.280 +83L C3 C3 C CR15 0 -77.385 31.705 14.271 +83L C6 C6 C CR15 0 -77.315 26.920 13.845 +83L C2 C2 C CR15 0 -78.241 32.697 14.572 +83L C1 C1 C CR5 0 -79.502 32.127 14.760 +83L C32 C32 C CR16 0 -80.157 23.538 13.144 +83L C31 C31 C CR16 0 -80.154 22.161 13.001 +83L C30 C30 C CR16 0 -80.597 21.358 14.024 +83L C29 C29 C CR16 0 -81.059 21.928 15.185 +83L C28 C28 C CR16 0 -81.064 23.305 15.333 +83L C21 C21 C CR6 0 -80.677 24.141 14.288 +83L C18 C18 C C 0 -80.647 25.640 14.475 +83L N2 N2 N NRD5 -1 -79.313 27.729 14.311 +83L N6 N6 N N 0 -77.485 29.314 14.017 +83L N1 N1 N NRD5 1 -79.357 30.768 14.582 +83L C12 C12 C CR5 0 -81.908 26.275 14.761 +83L C11 C11 C CR15 0 -83.186 25.714 14.851 +83L C10 C10 C CR15 0 -84.051 26.711 15.108 +83L N3 N3 N NRD5 1 -82.056 27.634 14.934 +83L C9 C9 C CR5 0 -83.353 27.874 15.167 +83L N5 N5 N N 0 -83.949 29.097 15.397 +83L C16 C16 C CR5 0 -83.389 30.358 15.388 +83L C15 C15 C CR15 0 -84.121 31.493 15.534 +83L C14 C14 C CR15 0 -83.285 32.544 15.459 +83L N4 N4 N NRD5 -1 -82.100 30.672 15.204 +83L C13 C13 C CR5 0 -81.992 32.044 15.275 +83L C20 C20 C C 0 -80.750 32.755 15.109 +83L C22 C22 C CR6 0 -80.824 34.263 15.189 +83L C27 C27 C CR16 0 -80.325 35.073 14.171 +83L C26 C26 C CR16 0 -80.362 36.454 14.274 +83L C25 C25 C CR16 0 -80.826 37.050 15.421 +83L C24 C24 C CR16 0 -81.268 36.271 16.463 +83L C23 C23 C CR16 0 -81.233 34.889 16.365 +83L H1 H1 H H 0 -77.897 24.961 13.867 +83L H2 H2 H H 0 -76.467 31.812 14.094 +83L H3 H3 H H 0 -76.395 26.871 13.654 +83L H4 H4 H H 0 -78.023 33.610 14.637 +83L H5 H5 H H 0 -79.865 24.077 12.428 +83L H6 H6 H H 0 -79.837 21.773 12.202 +83L H7 H7 H H 0 -80.584 20.419 13.929 +83L H8 H8 H H 0 -81.364 21.380 15.890 +83L H9 H9 H H 0 -81.397 23.684 16.129 +83L H10 H10 H H 0 -83.407 24.802 14.766 +83L H11 H11 H H 0 -84.979 26.608 15.227 +83L H12 H12 H H 0 -85.051 31.545 15.667 +83L H13 H13 H H 0 -83.533 33.449 15.536 +83L H14 H14 H H 0 -80.020 34.678 13.373 +83L H15 H15 H H 0 -80.058 36.986 13.558 +83L H16 H16 H H 0 -80.840 37.991 15.494 +83L H17 H17 H H 0 -81.586 36.677 17.252 +83L H18 H18 H H 0 -81.552 34.367 17.080 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +83L C8 C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|H<1>,1|N<2>} +83L C7 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|N<2>} +83L C5 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(NC[5a]){1|C<3>,1|H<1>} +83L C4 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(NC[5a]){1|C<3>,1|H<1>} +83L C3 C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|C<3>} +83L C6 C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|C<3>} +83L C2 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|N<2>} +83L C1 C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|H<1>,1|N<2>} +83L C32 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +83L C31 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +83L C30 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +83L C29 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +83L C28 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +83L C21 C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +83L C18 C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +83L N2 N[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|H<1>} +83L N6 N(C[5a]C[5a]N[5a])2 +83L N1 N[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|H<1>} +83L C12 C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|H<1>,1|N<2>} +83L C11 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|N<2>} +83L C10 C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|C<3>} +83L N3 N[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|H<1>} +83L C9 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(NC[5a]){1|C<3>,1|H<1>} +83L N5 N(C[5a]C[5a]N[5a])2 +83L C16 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(NC[5a]){1|C<3>,1|H<1>} +83L C15 C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|C<3>} +83L C14 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|N<2>} +83L N4 N[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|H<1>} +83L C13 C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|H<1>,1|N<2>} +83L C20 C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +83L C22 C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +83L C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +83L C26 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +83L C25 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +83L C24 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +83L C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +83L H1 H(C[5a]C[5a]2) +83L H2 H(C[5a]C[5a]2) +83L H3 H(C[5a]C[5a]2) +83L H4 H(C[5a]C[5a]2) +83L H5 H(C[6a]C[6a]2) +83L H6 H(C[6a]C[6a]2) +83L H7 H(C[6a]C[6a]2) +83L H8 H(C[6a]C[6a]2) +83L H9 H(C[6a]C[6a]2) +83L H10 H(C[5a]C[5a]2) +83L H11 H(C[5a]C[5a]2) +83L H12 H(C[5a]C[5a]2) +83L H13 H(C[5a]C[5a]2) +83L H14 H(C[6a]C[6a]2) +83L H15 H(C[6a]C[6a]2) +83L H16 H(C[6a]C[6a]2) +83L H17 H(C[6a]C[6a]2) +83L H18 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +83L N2 FE SINGLE n 2.04 0.09 2.04 0.09 +83L N1 FE SINGLE n 2.04 0.09 2.04 0.09 +83L FE N3 SINGLE n 2.04 0.09 2.04 0.09 +83L FE N4 SINGLE n 2.04 0.09 2.04 0.09 +83L C32 C31 DOUBLE y 1.385 0.0100 1.385 0.0100 +83L C31 C30 SINGLE y 1.376 0.0151 1.376 0.0151 +83L C32 C21 SINGLE y 1.388 0.0127 1.388 0.0127 +83L C7 C6 DOUBLE y 1.349 0.0100 1.349 0.0100 +83L C5 C6 SINGLE y 1.369 0.0200 1.369 0.0200 +83L C8 C7 SINGLE y 1.383 0.0200 1.383 0.0200 +83L C5 N6 DOUBLE n 1.384 0.0200 1.384 0.0200 +83L C4 N6 SINGLE n 1.384 0.0200 1.384 0.0200 +83L C5 N2 SINGLE y 1.331 0.0200 1.331 0.0200 +83L C30 C29 DOUBLE y 1.376 0.0130 1.376 0.0130 +83L C27 C26 DOUBLE y 1.385 0.0100 1.385 0.0100 +83L C22 C27 SINGLE y 1.388 0.0127 1.388 0.0127 +83L C26 C25 SINGLE y 1.376 0.0151 1.376 0.0151 +83L C8 N2 SINGLE y 1.359 0.0200 1.359 0.0200 +83L C8 C18 DOUBLE n 1.402 0.0200 1.402 0.0200 +83L C4 C3 SINGLE y 1.369 0.0200 1.369 0.0200 +83L C3 C2 DOUBLE y 1.349 0.0100 1.349 0.0100 +83L C4 N1 DOUBLE y 1.331 0.0200 1.331 0.0200 +83L C21 C18 SINGLE n 1.497 0.0112 1.497 0.0112 +83L C28 C21 DOUBLE y 1.388 0.0127 1.388 0.0127 +83L C18 C12 SINGLE n 1.402 0.0200 1.402 0.0200 +83L C2 C1 SINGLE y 1.383 0.0200 1.383 0.0200 +83L C1 N1 SINGLE y 1.359 0.0200 1.359 0.0200 +83L C1 C20 DOUBLE n 1.402 0.0200 1.402 0.0200 +83L C12 N3 DOUBLE y 1.359 0.0200 1.359 0.0200 +83L C12 C11 SINGLE y 1.383 0.0200 1.383 0.0200 +83L N3 C9 SINGLE y 1.331 0.0200 1.331 0.0200 +83L C11 C10 DOUBLE y 1.349 0.0100 1.349 0.0100 +83L C20 C22 SINGLE n 1.497 0.0112 1.497 0.0112 +83L C13 C20 SINGLE n 1.402 0.0200 1.402 0.0200 +83L N4 C13 SINGLE y 1.359 0.0200 1.359 0.0200 +83L C16 N4 SINGLE y 1.331 0.0200 1.331 0.0200 +83L C10 C9 SINGLE y 1.369 0.0200 1.369 0.0200 +83L C9 N5 DOUBLE n 1.384 0.0200 1.384 0.0200 +83L C22 C23 DOUBLE y 1.388 0.0127 1.388 0.0127 +83L C14 C13 DOUBLE y 1.383 0.0200 1.383 0.0200 +83L C29 C28 SINGLE y 1.385 0.0100 1.385 0.0100 +83L N5 C16 SINGLE n 1.384 0.0200 1.384 0.0200 +83L C16 C15 DOUBLE y 1.369 0.0200 1.369 0.0200 +83L C25 C24 DOUBLE y 1.376 0.0130 1.376 0.0130 +83L C15 C14 SINGLE y 1.349 0.0100 1.349 0.0100 +83L C24 C23 SINGLE y 1.385 0.0100 1.385 0.0100 +83L C7 H1 SINGLE n 1.085 0.0150 0.943 0.0139 +83L C3 H2 SINGLE n 1.085 0.0150 0.941 0.0107 +83L C6 H3 SINGLE n 1.085 0.0150 0.941 0.0107 +83L C2 H4 SINGLE n 1.085 0.0150 0.943 0.0139 +83L C32 H5 SINGLE n 1.085 0.0150 0.942 0.0169 +83L C31 H6 SINGLE n 1.085 0.0150 0.943 0.0175 +83L C30 H7 SINGLE n 1.085 0.0150 0.944 0.0170 +83L C29 H8 SINGLE n 1.085 0.0150 0.943 0.0175 +83L C28 H9 SINGLE n 1.085 0.0150 0.942 0.0169 +83L C11 H10 SINGLE n 1.085 0.0150 0.943 0.0139 +83L C10 H11 SINGLE n 1.085 0.0150 0.941 0.0107 +83L C15 H12 SINGLE n 1.085 0.0150 0.941 0.0107 +83L C14 H13 SINGLE n 1.085 0.0150 0.943 0.0139 +83L C27 H14 SINGLE n 1.085 0.0150 0.942 0.0169 +83L C26 H15 SINGLE n 1.085 0.0150 0.943 0.0175 +83L C25 H16 SINGLE n 1.085 0.0150 0.944 0.0170 +83L C24 H17 SINGLE n 1.085 0.0150 0.943 0.0175 +83L C23 H18 SINGLE n 1.085 0.0150 0.942 0.0169 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +83L FE N2 C5 127.0240 5.0 +83L FE N2 C8 127.0240 5.0 +83L FE N1 C4 127.0240 5.0 +83L FE N1 C1 127.0240 5.0 +83L FE N3 C12 127.0240 5.0 +83L FE N3 C9 127.0240 5.0 +83L FE N4 C13 127.0240 5.0 +83L FE N4 C16 127.0240 5.0 +83L C7 C8 N2 108.107 1.50 +83L C7 C8 C18 129.132 3.00 +83L N2 C8 C18 122.760 3.00 +83L C6 C7 C8 108.114 3.00 +83L C6 C7 H1 126.346 1.50 +83L C8 C7 H1 125.540 3.00 +83L C6 C5 N6 126.970 3.00 +83L C6 C5 N2 109.195 1.50 +83L N6 C5 N2 123.836 3.00 +83L N6 C4 C3 126.970 3.00 +83L N6 C4 N1 123.836 3.00 +83L C3 C4 N1 109.195 1.50 +83L C4 C3 C2 108.631 3.00 +83L C4 C3 H2 126.250 1.50 +83L C2 C3 H2 125.119 1.50 +83L C7 C6 C5 108.631 3.00 +83L C7 C6 H3 125.119 1.50 +83L C5 C6 H3 126.250 1.50 +83L C3 C2 C1 108.114 3.00 +83L C3 C2 H4 126.346 1.50 +83L C1 C2 H4 125.540 3.00 +83L C2 C1 N1 108.107 1.50 +83L C2 C1 C20 129.132 3.00 +83L N1 C1 C20 122.760 3.00 +83L C31 C32 C21 120.559 1.50 +83L C31 C32 H5 119.724 1.50 +83L C21 C32 H5 119.717 1.50 +83L C32 C31 C30 120.230 1.50 +83L C32 C31 H6 119.830 1.50 +83L C30 C31 H6 119.940 1.50 +83L C31 C30 C29 119.922 1.50 +83L C31 C30 H7 120.039 1.50 +83L C29 C30 H7 120.039 1.50 +83L C30 C29 C28 120.230 1.50 +83L C30 C29 H8 119.940 1.50 +83L C28 C29 H8 119.830 1.50 +83L C21 C28 C29 120.559 1.50 +83L C21 C28 H9 119.717 1.50 +83L C29 C28 H9 119.724 1.50 +83L C32 C21 C18 120.750 1.50 +83L C32 C21 C28 118.500 1.50 +83L C18 C21 C28 120.750 1.50 +83L C8 C18 C21 116.754 3.00 +83L C8 C18 C12 126.493 3.00 +83L C21 C18 C12 116.754 3.00 +83L C5 N2 C8 105.952 3.00 +83L C5 N6 C4 123.123 3.00 +83L C4 N1 C1 105.952 3.00 +83L C18 C12 N3 122.760 3.00 +83L C18 C12 C11 129.132 3.00 +83L N3 C12 C11 108.107 1.50 +83L C12 C11 C10 108.114 3.00 +83L C12 C11 H10 125.540 3.00 +83L C10 C11 H10 126.346 1.50 +83L C11 C10 C9 108.631 3.00 +83L C11 C10 H11 125.119 1.50 +83L C9 C10 H11 126.250 1.50 +83L C12 N3 C9 105.952 3.00 +83L N3 C9 C10 109.195 1.50 +83L N3 C9 N5 123.836 3.00 +83L C10 C9 N5 126.970 3.00 +83L C9 N5 C16 123.123 3.00 +83L N4 C16 N5 123.836 3.00 +83L N4 C16 C15 109.195 1.50 +83L N5 C16 C15 126.970 3.00 +83L C16 C15 C14 108.631 3.00 +83L C16 C15 H12 126.250 1.50 +83L C14 C15 H12 125.119 1.50 +83L C13 C14 C15 108.114 3.00 +83L C13 C14 H13 125.540 3.00 +83L C15 C14 H13 126.346 1.50 +83L C13 N4 C16 105.952 3.00 +83L C20 C13 N4 122.760 3.00 +83L C20 C13 C14 129.132 3.00 +83L N4 C13 C14 108.107 1.50 +83L C1 C20 C22 116.754 3.00 +83L C1 C20 C13 126.493 3.00 +83L C22 C20 C13 116.754 3.00 +83L C27 C22 C20 120.750 1.50 +83L C27 C22 C23 118.500 1.50 +83L C20 C22 C23 120.750 1.50 +83L C26 C27 C22 120.559 1.50 +83L C26 C27 H14 119.724 1.50 +83L C22 C27 H14 119.717 1.50 +83L C27 C26 C25 120.230 1.50 +83L C27 C26 H15 119.830 1.50 +83L C25 C26 H15 119.940 1.50 +83L C26 C25 C24 119.922 1.50 +83L C26 C25 H16 120.039 1.50 +83L C24 C25 H16 120.039 1.50 +83L C25 C24 C23 120.230 1.50 +83L C25 C24 H17 119.940 1.50 +83L C23 C24 H17 119.830 1.50 +83L C22 C23 C24 120.559 1.50 +83L C22 C23 H18 119.717 1.50 +83L C24 C23 H18 119.724 1.50 +83L N3 FE N2 89.77 6.92 +83L N3 FE N1 172.48 12.51 +83L N3 FE N4 89.77 6.92 +83L N2 FE N1 89.77 6.92 +83L N2 FE N4 172.48 12.51 +83L N1 FE N4 89.77 6.92 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +83L const_0 C6 C7 C8 C18 180.000 0.0 1 +83L sp2_sp2_1 C21 C18 C8 C7 180.000 5.0 2 +83L const_1 C18 C8 N2 C5 180.000 0.0 1 +83L const_2 C28 C29 C30 C31 0.000 0.0 1 +83L const_3 C21 C28 C29 C30 0.000 0.0 1 +83L const_4 C18 C21 C28 C29 180.000 0.0 1 +83L sp2_sp2_2 C8 C18 C21 C32 180.000 5.0 2 +83L sp2_sp2_3 N3 C12 C18 C8 0.000 5.0 2 +83L const_5 C10 C11 C12 C18 180.000 0.0 1 +83L const_6 C18 C12 N3 C9 180.000 0.0 1 +83L const_7 C9 C10 C11 C12 0.000 0.0 1 +83L const_8 C5 C6 C7 C8 0.000 0.0 1 +83L const_9 C11 C10 C9 N5 180.000 0.0 1 +83L const_10 N5 C9 N3 C12 180.000 0.0 1 +83L sp2_sp2_4 N3 C9 N5 C16 180.000 5.0 2 +83L sp2_sp2_5 N4 C16 N5 C9 180.000 5.0 2 +83L const_11 C14 C15 C16 N5 180.000 0.0 1 +83L const_12 N5 C16 N4 C13 180.000 0.0 1 +83L const_13 C13 C14 C15 C16 0.000 0.0 1 +83L const_14 C20 C13 C14 C15 180.000 0.0 1 +83L const_15 C20 C13 N4 C16 180.000 0.0 1 +83L sp2_sp2_6 N4 C13 C20 C1 0.000 5.0 2 +83L sp2_sp2_7 C1 C20 C22 C27 180.000 5.0 2 +83L const_16 N6 C5 N2 C8 180.000 0.0 1 +83L sp2_sp2_8 C6 C5 N6 C4 180.000 5.0 2 +83L const_17 N6 C5 C6 C7 180.000 0.0 1 +83L const_18 C20 C22 C27 C26 180.000 0.0 1 +83L const_19 C20 C22 C23 C24 180.000 0.0 1 +83L const_20 C25 C26 C27 C22 0.000 0.0 1 +83L const_21 C24 C25 C26 C27 0.000 0.0 1 +83L const_22 C23 C24 C25 C26 0.000 0.0 1 +83L const_23 C22 C23 C24 C25 0.000 0.0 1 +83L sp2_sp2_9 C3 C4 N6 C5 180.000 5.0 2 +83L const_24 N6 C4 N1 C1 180.000 0.0 1 +83L const_25 C2 C3 C4 N6 180.000 0.0 1 +83L const_26 C1 C2 C3 C4 0.000 0.0 1 +83L const_27 C20 C1 C2 C3 180.000 0.0 1 +83L const_28 C20 C1 N1 C4 180.000 0.0 1 +83L sp2_sp2_10 C2 C1 C20 C22 180.000 5.0 2 +83L const_29 C18 C21 C32 C31 180.000 0.0 1 +83L const_30 C30 C31 C32 C21 0.000 0.0 1 +83L const_31 C29 C30 C31 C32 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +83L plan-9 FE 0.060 +83L plan-9 N2 0.060 +83L plan-9 C5 0.060 +83L plan-9 C8 0.060 +83L plan-10 FE 0.060 +83L plan-10 N1 0.060 +83L plan-10 C4 0.060 +83L plan-10 C1 0.060 +83L plan-11 FE 0.060 +83L plan-11 N3 0.060 +83L plan-11 C12 0.060 +83L plan-11 C9 0.060 +83L plan-12 FE 0.060 +83L plan-12 N4 0.060 +83L plan-12 C13 0.060 +83L plan-12 C16 0.060 +83L plan-1 C18 0.020 +83L plan-1 C5 0.020 +83L plan-1 C6 0.020 +83L plan-1 C7 0.020 +83L plan-1 C8 0.020 +83L plan-1 H1 0.020 +83L plan-1 H3 0.020 +83L plan-1 N2 0.020 +83L plan-1 N6 0.020 +83L plan-2 C18 0.020 +83L plan-2 C21 0.020 +83L plan-2 C28 0.020 +83L plan-2 C29 0.020 +83L plan-2 C30 0.020 +83L plan-2 C31 0.020 +83L plan-2 C32 0.020 +83L plan-2 H5 0.020 +83L plan-2 H6 0.020 +83L plan-2 H7 0.020 +83L plan-2 H8 0.020 +83L plan-2 H9 0.020 +83L plan-3 C1 0.020 +83L plan-3 C2 0.020 +83L plan-3 C20 0.020 +83L plan-3 C3 0.020 +83L plan-3 C4 0.020 +83L plan-3 H2 0.020 +83L plan-3 H4 0.020 +83L plan-3 N1 0.020 +83L plan-3 N6 0.020 +83L plan-4 C10 0.020 +83L plan-4 C11 0.020 +83L plan-4 C12 0.020 +83L plan-4 C18 0.020 +83L plan-4 C9 0.020 +83L plan-4 H10 0.020 +83L plan-4 H11 0.020 +83L plan-4 N3 0.020 +83L plan-4 N5 0.020 +83L plan-5 C13 0.020 +83L plan-5 C14 0.020 +83L plan-5 C15 0.020 +83L plan-5 C16 0.020 +83L plan-5 C20 0.020 +83L plan-5 H12 0.020 +83L plan-5 H13 0.020 +83L plan-5 N4 0.020 +83L plan-5 N5 0.020 +83L plan-6 C20 0.020 +83L plan-6 C22 0.020 +83L plan-6 C23 0.020 +83L plan-6 C24 0.020 +83L plan-6 C25 0.020 +83L plan-6 C26 0.020 +83L plan-6 C27 0.020 +83L plan-6 H14 0.020 +83L plan-6 H15 0.020 +83L plan-6 H16 0.020 +83L plan-6 H17 0.020 +83L plan-6 H18 0.020 +83L plan-7 C12 0.020 +83L plan-7 C18 0.020 +83L plan-7 C21 0.020 +83L plan-7 C8 0.020 +83L plan-8 C1 0.020 +83L plan-8 C13 0.020 +83L plan-8 C20 0.020 +83L plan-8 C22 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +83L ring-1 C8 YES +83L ring-1 C7 YES +83L ring-1 C5 YES +83L ring-1 C6 YES +83L ring-1 N2 YES +83L ring-2 C32 YES +83L ring-2 C31 YES +83L ring-2 C30 YES +83L ring-2 C29 YES +83L ring-2 C28 YES +83L ring-2 C21 YES +83L ring-3 C4 YES +83L ring-3 C3 YES +83L ring-3 C2 YES +83L ring-3 C1 YES +83L ring-3 N1 YES +83L ring-4 C12 YES +83L ring-4 C11 YES +83L ring-4 C10 YES +83L ring-4 N3 YES +83L ring-4 C9 YES +83L ring-5 C16 YES +83L ring-5 C15 YES +83L ring-5 C14 YES +83L ring-5 N4 YES +83L ring-5 C13 YES +83L ring-6 C22 YES +83L ring-6 C27 YES +83L ring-6 C26 YES +83L ring-6 C25 YES +83L ring-6 C24 YES +83L ring-6 C23 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +83L acedrg 311 'dictionary generator' +83L 'acedrg_database' 12 'data source' +83L rdkit 2019.09.1 'Chemoinformatics tool' +83L servalcat 0.4.93 'optimization tool' +83L metalCoord 0.1.63 'metal coordination analysis' diff --git a/8/84A.cif b/8/84A.cif new file mode 100644 index 000000000..2c6fc04bb --- /dev/null +++ b/8/84A.cif @@ -0,0 +1,425 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +84A 84A p-(5-ferrocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide NON-POLYMER 41 25 . + +data_comp_84A +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +84A FE1 FE1 FE FE 2.00 19.792 8.868 13.350 +84A C1 C1 C CR16 0 14.704 6.267 15.020 +84A C2 C2 C CR16 0 14.522 5.210 15.894 +84A C3 C3 C CR6 0 15.274 4.054 15.750 +84A C4 C4 C CR16 0 16.230 3.967 14.749 +84A C5 C5 C CR16 0 16.414 5.026 13.880 +84A C6 C6 C CR6 0 15.697 6.199 14.056 +84A S7 S7 S S3 0 15.022 2.699 16.861 +84A O8 O8 O O 0 13.626 2.631 17.146 +84A O9 O9 O O 0 15.936 2.868 17.941 +84A N10 N10 N N32 0 15.412 1.330 16.125 +84A N11 N11 N NR5 0 15.864 7.287 13.126 +84A C12 C12 C CR5 0 16.964 7.768 12.458 +84A C13 C13 C CR15 0 16.481 8.748 11.627 +84A C14 C14 C CR15 -1 18.856 10.661 13.610 +84A N14 N14 N NRD5 0 15.137 8.756 11.700 +84A C15 C15 C CR15 0 19.399 10.209 14.834 +84A N15 N15 N NRD5 0 14.758 7.852 12.574 +84A C16 C16 C CR15 0 20.793 10.061 14.665 +84A C17 C17 C CR15 0 21.113 10.421 13.337 +84A C18 C18 C CR15 0 19.916 10.792 12.685 +84A C19 C19 C CR5 -1 18.394 7.527 12.699 +84A C20 C20 C CR15 0 19.010 7.061 13.901 +84A C21 C21 C CR15 0 20.392 6.949 13.675 +84A C22 C22 C CR15 0 20.654 7.324 12.339 +84A C23 C23 C CR15 0 19.433 7.675 11.732 +84A H1 H1 H H 0 14.205 7.054 15.128 +84A H2 H2 H H 0 13.877 5.269 16.572 +84A H4 H4 H H 0 16.742 3.189 14.652 +84A H5 H5 H H 0 17.067 4.971 13.209 +84A HN10 HN10 H H 0 15.307 0.638 16.624 +84A HN1A HN1A H H 0 15.095 1.268 15.328 +84A H13 H13 H H 0 17.002 9.304 11.071 +84A H14 H14 H H 0 17.949 10.842 13.441 +84A H15 H15 H H 0 18.915 10.038 15.623 +84A H16 H16 H H 0 21.402 9.773 15.323 +84A H17 H17 H H 0 21.973 10.415 12.954 +84A H18 H18 H H 0 19.838 11.075 11.791 +84A H20 H20 H H 0 18.554 6.880 14.706 +84A H21 H21 H H 0 21.033 6.674 14.306 +84A H22 H22 H H 0 21.499 7.342 11.927 +84A H23 H23 H H 0 19.305 7.963 10.843 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +84A C1 C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|S<4>,2|C<3>} +84A C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +84A C3 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +84A C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +84A C5 C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|S<4>,2|C<3>} +84A C6 C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|N<2>,2|H<1>,3|C<3>} +84A S7 S(C[6a]C[6a]2)(NHH)(O)2 +84A O8 O(SC[6a]NO) +84A O9 O(SC[6a]NO) +84A N10 N(SC[6a]OO)(H)2 +84A N11 N[5a](C[5a]C[5a]2)(C[6a]C[6a]2)(N[5a]N[5a]){3|H<1>,4|C<3>} +84A C12 C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)(C[5a]N[5a]H){2|H<1>,4|C<3>} +84A C13 C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(H){3|C<3>} +84A C14 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +84A N14 N[5a](C[5a]C[5a]H)(N[5a]N[5a]){2|C<3>} +84A C15 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +84A N15 N[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]){1|H<1>,3|C<3>} +84A C16 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +84A C17 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +84A C18 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +84A C19 C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)2{1|C<3>,2|N<2>,3|H<1>} +84A C20 C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>} +84A C21 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +84A C22 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +84A C23 C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>} +84A H1 H(C[6a]C[6a]2) +84A H2 H(C[6a]C[6a]2) +84A H4 H(C[6a]C[6a]2) +84A H5 H(C[6a]C[6a]2) +84A HN10 H(NHS) +84A HN1A H(NHS) +84A H13 H(C[5a]C[5a]N[5a]) +84A H14 H(C[5a]C[5a]2) +84A H15 H(C[5a]C[5a]2) +84A H16 H(C[5a]C[5a]2) +84A H17 H(C[5a]C[5a]2) +84A H18 H(C[5a]C[5a]2) +84A H20 H(C[5a]C[5a]2) +84A H21 H(C[5a]C[5a]2) +84A H22 H(C[5a]C[5a]2) +84A H23 H(C[5a]C[5a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +84A FE1 C14 SINGLE n 2.04 0.02 2.04 0.02 +84A FE1 C15 SINGLE n 2.04 0.02 2.04 0.02 +84A FE1 C16 SINGLE n 2.04 0.02 2.04 0.02 +84A FE1 C17 SINGLE n 2.04 0.02 2.04 0.02 +84A FE1 C18 SINGLE n 2.04 0.02 2.04 0.02 +84A FE1 C19 SINGLE n 2.04 0.02 2.04 0.02 +84A FE1 C20 SINGLE n 2.04 0.02 2.04 0.02 +84A FE1 C21 SINGLE n 2.04 0.02 2.04 0.02 +84A FE1 C22 SINGLE n 2.04 0.02 2.04 0.02 +84A FE1 C23 SINGLE n 2.04 0.02 2.04 0.02 +84A C1 C2 DOUBLE y 1.383 0.0100 1.383 0.0100 +84A C1 C6 SINGLE y 1.383 0.0100 1.383 0.0100 +84A C2 C3 SINGLE y 1.387 0.0100 1.387 0.0100 +84A C3 C4 DOUBLE y 1.387 0.0100 1.387 0.0100 +84A C3 S7 SINGLE n 1.767 0.0100 1.767 0.0100 +84A C4 C5 SINGLE y 1.383 0.0100 1.383 0.0100 +84A C5 C6 DOUBLE y 1.383 0.0100 1.383 0.0100 +84A C6 N11 SINGLE n 1.434 0.0100 1.434 0.0100 +84A S7 O8 DOUBLE n 1.426 0.0100 1.426 0.0100 +84A S7 O9 DOUBLE n 1.426 0.0100 1.426 0.0100 +84A S7 N10 SINGLE n 1.602 0.0108 1.602 0.0108 +84A N11 C12 SINGLE y 1.368 0.0100 1.368 0.0100 +84A N11 N15 SINGLE y 1.355 0.0100 1.355 0.0100 +84A C12 C13 DOUBLE y 1.381 0.0200 1.381 0.0200 +84A C12 C19 SINGLE n 1.467 0.0100 1.467 0.0100 +84A C13 N14 SINGLE y 1.350 0.0131 1.350 0.0131 +84A C14 C15 SINGLE y 1.411 0.0182 1.411 0.0182 +84A C14 C18 SINGLE y 1.411 0.0182 1.411 0.0182 +84A N14 N15 DOUBLE y 1.312 0.0100 1.312 0.0100 +84A C15 C16 DOUBLE y 1.411 0.0182 1.411 0.0182 +84A C16 C17 SINGLE y 1.411 0.0182 1.411 0.0182 +84A C17 C18 DOUBLE y 1.411 0.0182 1.411 0.0182 +84A C19 C20 SINGLE y 1.429 0.0100 1.429 0.0100 +84A C19 C23 SINGLE y 1.429 0.0100 1.429 0.0100 +84A C20 C21 DOUBLE y 1.404 0.0200 1.404 0.0200 +84A C21 C22 SINGLE y 1.411 0.0182 1.411 0.0182 +84A C22 C23 DOUBLE y 1.404 0.0200 1.404 0.0200 +84A C1 H1 SINGLE n 1.085 0.0150 0.938 0.0117 +84A C2 H2 SINGLE n 1.085 0.0150 0.937 0.0168 +84A C4 H4 SINGLE n 1.085 0.0150 0.937 0.0168 +84A C5 H5 SINGLE n 1.085 0.0150 0.938 0.0117 +84A N10 HN10 SINGLE n 1.018 0.0520 0.860 0.0200 +84A N10 HN1A SINGLE n 1.018 0.0520 0.860 0.0200 +84A C13 H13 SINGLE n 1.085 0.0150 0.943 0.0200 +84A C14 H14 SINGLE n 1.085 0.0150 0.941 0.0156 +84A C15 H15 SINGLE n 1.085 0.0150 0.941 0.0156 +84A C16 H16 SINGLE n 1.085 0.0150 0.941 0.0156 +84A C17 H17 SINGLE n 1.085 0.0150 0.941 0.0156 +84A C18 H18 SINGLE n 1.085 0.0150 0.941 0.0156 +84A C20 H20 SINGLE n 1.085 0.0150 0.943 0.0157 +84A C21 H21 SINGLE n 1.085 0.0150 0.941 0.0156 +84A C22 H22 SINGLE n 1.085 0.0150 0.941 0.0156 +84A C23 H23 SINGLE n 1.085 0.0150 0.943 0.0157 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +84A C2 C1 C6 119.448 1.50 +84A C2 C1 H1 120.264 1.50 +84A C6 C1 H1 120.288 1.50 +84A C1 C2 C3 119.805 1.50 +84A C1 C2 H2 120.083 1.50 +84A C3 C2 H2 120.112 1.50 +84A C2 C3 C4 120.577 1.50 +84A C2 C3 S7 119.712 1.50 +84A C4 C3 S7 119.712 1.50 +84A C3 C4 C5 119.805 1.50 +84A C3 C4 H4 120.112 1.50 +84A C5 C4 H4 120.083 1.50 +84A C4 C5 C6 119.448 1.50 +84A C4 C5 H5 120.264 1.50 +84A C6 C5 H5 120.288 1.50 +84A C1 C6 C5 120.916 1.50 +84A C1 C6 N11 119.542 1.50 +84A C5 C6 N11 119.542 1.50 +84A C3 S7 O8 107.403 1.50 +84A C3 S7 O9 107.403 1.50 +84A C3 S7 N10 108.409 1.50 +84A O8 S7 O9 119.006 1.50 +84A O8 S7 N10 107.150 1.50 +84A O9 S7 N10 107.150 1.50 +84A S7 N10 HN10 113.417 3.00 +84A S7 N10 HN1A 113.417 3.00 +84A HN10 N10 HN1A 116.246 3.00 +84A C6 N11 C12 130.178 2.08 +84A C6 N11 N15 119.994 1.50 +84A C12 N11 N15 109.828 3.00 +84A N11 C12 C13 106.056 1.50 +84A N11 C12 C19 124.823 2.92 +84A C13 C12 C19 129.121 3.00 +84A C12 C13 N14 109.311 3.00 +84A C12 C13 H13 125.287 3.00 +84A N14 C13 H13 125.402 1.50 +84A C15 C14 C18 108.000 1.50 +84A C15 C14 H14 126.000 2.30 +84A C18 C14 H14 126.000 2.30 +84A C13 N14 N15 108.015 1.50 +84A C14 C15 C16 108.000 1.50 +84A C14 C15 H15 126.000 2.30 +84A C16 C15 H15 126.000 2.30 +84A N11 N15 N14 106.790 1.50 +84A C15 C16 C17 108.000 1.50 +84A C15 C16 H16 126.000 2.30 +84A C17 C16 H16 126.000 2.30 +84A C16 C17 C18 108.000 1.50 +84A C16 C17 H17 126.000 2.30 +84A C18 C17 H17 126.000 2.30 +84A C14 C18 C17 108.000 1.50 +84A C14 C18 H18 126.000 2.30 +84A C17 C18 H18 126.000 2.30 +84A C12 C19 C20 126.159 3.00 +84A C12 C19 C23 126.159 3.00 +84A C20 C19 C23 107.682 2.33 +84A C19 C20 C21 108.153 1.50 +84A C19 C20 H20 124.872 1.91 +84A C21 C20 H20 126.976 2.30 +84A C20 C21 C22 108.006 1.50 +84A C20 C21 H21 125.997 2.30 +84A C22 C21 H21 125.997 2.30 +84A C21 C22 C23 108.006 1.50 +84A C21 C22 H22 125.997 2.30 +84A C23 C22 H22 125.997 2.30 +84A C19 C23 C22 108.153 1.50 +84A C19 C23 H23 124.872 1.91 +84A C22 C23 H23 126.976 2.30 +84A C16 FE1 C17 40.59 0.95 +84A C16 FE1 C19 158.81 7.77 +84A C16 FE1 C20 123.32 5.93 +84A C16 FE1 C21 108.27 2.76 +84A C16 FE1 C22 123.32 5.93 +84A C16 FE1 C23 158.81 7.77 +84A C16 FE1 C14 68.28 0.97 +84A C16 FE1 C15 40.59 0.95 +84A C16 FE1 C18 68.28 0.97 +84A C17 FE1 C19 158.81 7.77 +84A C17 FE1 C20 158.81 7.77 +84A C17 FE1 C21 123.32 5.93 +84A C17 FE1 C22 108.27 2.76 +84A C17 FE1 C23 123.32 5.93 +84A C17 FE1 C14 68.28 0.97 +84A C17 FE1 C15 68.28 0.97 +84A C17 FE1 C18 40.59 0.95 +84A C19 FE1 C20 40.59 0.95 +84A C19 FE1 C21 68.28 0.97 +84A C19 FE1 C22 68.28 0.97 +84A C19 FE1 C23 40.59 0.95 +84A C19 FE1 C14 108.27 2.76 +84A C19 FE1 C15 123.32 5.93 +84A C19 FE1 C18 123.32 5.93 +84A C20 FE1 C21 40.59 0.95 +84A C20 FE1 C22 68.28 0.97 +84A C20 FE1 C23 68.28 0.97 +84A C20 FE1 C14 123.32 5.93 +84A C20 FE1 C15 108.27 2.76 +84A C20 FE1 C18 158.81 7.77 +84A C21 FE1 C22 40.59 0.95 +84A C21 FE1 C23 68.28 0.97 +84A C21 FE1 C14 158.81 7.77 +84A C21 FE1 C15 123.32 5.93 +84A C21 FE1 C18 158.81 7.77 +84A C22 FE1 C23 40.59 0.95 +84A C22 FE1 C14 158.81 7.77 +84A C22 FE1 C15 158.81 7.77 +84A C22 FE1 C18 123.32 5.93 +84A C23 FE1 C14 123.32 5.93 +84A C23 FE1 C15 158.81 7.77 +84A C23 FE1 C18 108.27 2.76 +84A C14 FE1 C15 40.59 0.95 +84A C14 FE1 C18 40.59 0.95 +84A C15 FE1 C18 68.28 0.97 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +84A const_0 C6 C1 C2 C3 0.000 0.0 1 +84A const_1 C2 C1 C6 C5 0.000 0.0 1 +84A const_2 C13 C12 N11 C6 180.000 0.0 1 +84A const_3 C6 N11 N15 N14 180.000 0.0 1 +84A const_4 N11 C12 C13 N14 0.000 0.0 1 +84A sp2_sp2_1 N11 C12 C19 C20 180.000 5.0 2 +84A const_5 C12 C13 N14 N15 0.000 0.0 1 +84A const_6 C18 C14 C15 C16 0.000 0.0 1 +84A const_7 C15 C14 C18 C17 0.000 0.0 1 +84A const_8 C13 N14 N15 N11 0.000 0.0 1 +84A const_9 C14 C15 C16 C17 0.000 0.0 1 +84A const_10 C15 C16 C17 C18 0.000 0.0 1 +84A const_11 C16 C17 C18 C14 0.000 0.0 1 +84A const_12 C1 C2 C3 S7 180.000 0.0 1 +84A const_13 C12 C19 C20 C21 180.000 0.0 1 +84A const_14 C12 C19 C23 C22 180.000 0.0 1 +84A const_15 C19 C20 C21 C22 0.000 0.0 1 +84A const_16 C20 C21 C22 C23 0.000 0.0 1 +84A const_17 C21 C22 C23 C19 0.000 0.0 1 +84A const_18 S7 C3 C4 C5 180.000 0.0 1 +84A sp2_sp3_1 C2 C3 S7 O8 150.000 20.0 6 +84A const_19 C3 C4 C5 C6 0.000 0.0 1 +84A const_20 C4 C5 C6 C1 0.000 0.0 1 +84A sp2_sp2_2 C1 C6 N11 C12 180.000 5.0 2 +84A sp3_sp3_1 HN10 N10 S7 O8 -60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +84A chir_1 S7 O8 O9 N10 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +84A plan-1 C1 0.020 +84A plan-1 C2 0.020 +84A plan-1 C3 0.020 +84A plan-1 C4 0.020 +84A plan-1 C5 0.020 +84A plan-1 C6 0.020 +84A plan-1 H1 0.020 +84A plan-1 H2 0.020 +84A plan-1 H4 0.020 +84A plan-1 H5 0.020 +84A plan-1 N11 0.020 +84A plan-1 S7 0.020 +84A plan-2 C12 0.020 +84A plan-2 C13 0.020 +84A plan-2 C19 0.020 +84A plan-2 C6 0.020 +84A plan-2 H13 0.020 +84A plan-2 N11 0.020 +84A plan-2 N14 0.020 +84A plan-2 N15 0.020 +84A plan-3 C14 0.020 +84A plan-3 C15 0.020 +84A plan-3 C16 0.020 +84A plan-3 C17 0.020 +84A plan-3 C18 0.020 +84A plan-3 H14 0.020 +84A plan-3 H15 0.020 +84A plan-3 H16 0.020 +84A plan-3 H17 0.020 +84A plan-3 H18 0.020 +84A plan-4 C12 0.020 +84A plan-4 C19 0.020 +84A plan-4 C20 0.020 +84A plan-4 C21 0.020 +84A plan-4 C22 0.020 +84A plan-4 C23 0.020 +84A plan-4 H20 0.020 +84A plan-4 H21 0.020 +84A plan-4 H22 0.020 +84A plan-4 H23 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +84A ring-1 C1 YES +84A ring-1 C2 YES +84A ring-1 C3 YES +84A ring-1 C4 YES +84A ring-1 C5 YES +84A ring-1 C6 YES +84A ring-2 N11 YES +84A ring-2 C12 YES +84A ring-2 C13 YES +84A ring-2 N14 YES +84A ring-2 N15 YES +84A ring-3 C14 YES +84A ring-3 C15 YES +84A ring-3 C16 YES +84A ring-3 C17 YES +84A ring-3 C18 YES +84A ring-4 C19 YES +84A ring-4 C20 YES +84A ring-4 C21 YES +84A ring-4 C22 YES +84A ring-4 C23 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +84A acedrg 311 'dictionary generator' +84A 'acedrg_database' 12 'data source' +84A rdkit 2019.09.1 'Chemoinformatics tool' +84A servalcat 0.4.93 'optimization tool' +84A metalCoord 0.1.63 'metal coordination analysis' diff --git a/8/85L.cif b/8/85L.cif new file mode 100644 index 000000000..fa55336a7 --- /dev/null +++ b/8/85L.cif @@ -0,0 +1,165 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +85L 85L "[[(2~{R})-2-azanyl-3-oxidanylidene-propyl]-(chloranylaurio)sulfanuidyl]-chloranyl-gold" peptide 15 9 . + +data_comp_85L +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +85L AU1 AU1 AU AU 2.00 0.883 1.506 0.866 +85L AU2 AU2 AU AU 2.00 -0.035 -1.456 -1.249 +85L N N N NT3 1 -2.333 3.071 0.743 +85L CA CA C CH1 0 -2.948 2.084 -0.190 +85L CB CB C CH2 0 -2.303 0.705 -0.041 +85L SG SG S S1 -1 -0.616 0.695 -0.679 +85L CL1 CL1 CL CL -1 2.382 2.314 2.382 +85L CL2 CL2 CL CL -1 0.538 -3.590 -1.812 +85L C C C C 0 -4.472 2.030 0.032 +85L O O O O 0 -4.881 1.937 1.214 +85L OXT OXT O OC -1 -5.197 2.082 -0.986 +85L H H H H 0 -1.443 3.129 0.603 +85L H2 H2 H H 0 -2.488 2.832 1.600 +85L H3 H3 H H 0 -2.696 3.884 0.603 +85L HA HA H H 0 -2.777 2.394 -1.116 +85L H5 H5 H H 0 -2.829 0.047 -0.528 +85L H6 H6 H H 0 -2.287 0.456 0.899 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +85L N N(CCCH)(H)3 +85L CA C(CHHS)(NH3)(COO)(H) +85L CB C(CCHN)(H)2(S) +85L SG S(CCHH) +85L CL1 Cl +85L CL2 Cl +85L C C(CCHN)(O)2 +85L O O(CCO) +85L OXT O(CCO) +85L H H(NCHH) +85L H2 H(NCHH) +85L H3 H(NCHH) +85L HA H(CCCN) +85L H5 H(CCHS) +85L H6 H(CCHS) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +85L SG AU1 SINGLE n 2.3 0.02 2.3 0.02 +85L SG AU2 SINGLE n 2.3 0.02 2.3 0.02 +85L AU1 CL1 SINGLE n 2.28 0.02 2.28 0.02 +85L AU2 CL2 SINGLE n 2.28 0.02 2.28 0.02 +85L C O DOUBLE n 1.251 0.0183 1.251 0.0183 +85L CA C SINGLE n 1.538 0.0113 1.538 0.0113 +85L N CA SINGLE n 1.487 0.0100 1.487 0.0100 +85L CA CB SINGLE n 1.520 0.0170 1.520 0.0170 +85L CB SG SINGLE n 1.804 0.0166 1.804 0.0166 +85L C OXT SINGLE n 1.251 0.0183 1.251 0.0183 +85L N H SINGLE n 1.018 0.0520 0.902 0.0102 +85L N H2 SINGLE n 1.018 0.0520 0.902 0.0102 +85L N H3 SINGLE n 1.018 0.0520 0.902 0.0102 +85L CA HA SINGLE n 1.092 0.0100 0.991 0.0200 +85L CB H5 SINGLE n 1.092 0.0100 0.973 0.0153 +85L CB H6 SINGLE n 1.092 0.0100 0.973 0.0153 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +85L AU1 SG CB 109.47 5.0 +85L AU1 SG AU2 109.47 5.0 +85L AU2 SG CB 109.47 5.0 +85L CA N H 109.684 2.12 +85L CA N H2 109.684 2.12 +85L CA N H3 109.684 2.12 +85L H N H2 109.032 3.00 +85L H N H3 109.032 3.00 +85L H2 N H3 109.032 3.00 +85L C CA N 109.504 1.50 +85L C CA CB 111.071 3.00 +85L C CA HA 108.362 1.50 +85L N CA CB 109.967 1.50 +85L N CA HA 107.886 1.50 +85L CB CA HA 107.420 2.44 +85L CA CB SG 111.526 2.43 +85L CA CB H5 109.578 1.50 +85L CA CB H6 109.578 1.50 +85L SG CB H5 109.084 1.50 +85L SG CB H6 109.084 1.50 +85L H5 CB H6 109.163 3.00 +85L O C CA 117.126 1.50 +85L O C OXT 125.747 1.50 +85L CA C OXT 117.126 1.50 +85L CL1 AU1 SG 180.0 5.0 +85L SG AU2 CL2 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +85L chi1 N CA CB SG -60.000 10.0 3 +85L sp3_sp3_1 C CA N H 180.000 10.0 3 +85L sp2_sp3_1 O C CA N 0.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +85L chir_1 CA N CB C negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +85L plan-1 C 0.020 +85L plan-1 CA 0.020 +85L plan-1 O 0.020 +85L plan-1 OXT 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +85L acedrg 311 'dictionary generator' +85L 'acedrg_database' 12 'data source' +85L rdkit 2019.09.1 'Chemoinformatics tool' +85L servalcat 0.4.93 'optimization tool' +85L metalCoord 0.1.63 'metal coordination analysis' diff --git a/8/89R.cif b/8/89R.cif new file mode 100644 index 000000000..7c96c6f2d --- /dev/null +++ b/8/89R.cif @@ -0,0 +1,621 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +89R 89R "fluorinated heme" NON-POLYMER 76 45 . + +data_comp_89R +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +89R FE FE FE FE 2.00 26.274 13.140 15.507 +89R C1 C1 C C1 0 29.670 13.171 15.291 +89R C2 C2 C C1 0 26.384 9.971 16.759 +89R C15 C15 C CR5 0 27.646 10.523 16.473 +89R C14 C14 C CR5 0 28.881 9.938 16.649 +89R C7 C7 C CR5 0 29.049 14.347 14.841 +89R C12 C12 C CR5 0 29.134 11.976 15.802 +89R C10 C10 C CH2 0 29.072 18.855 14.522 +89R C3 C3 C C1 0 22.867 13.069 15.615 +89R C13 C13 C CR5 0 29.819 10.850 16.225 +89R C11 C11 C C 0 28.040 18.918 15.645 +89R C6 C6 C CR5 0 29.656 15.486 14.370 +89R C8 C8 C CH3 0 31.139 15.723 14.228 +89R C5 C5 C CR5 0 28.665 16.369 14.038 +89R C9 C9 C CH2 0 28.854 17.758 13.480 +89R C4 C4 C CR5 0 27.459 15.754 14.324 +89R O2 O2 O OC -1 22.002 19.434 11.371 +89R O3 O3 O O 0 24.169 19.555 10.975 +89R O1 O1 O OC -1 28.320 18.363 16.729 +89R N N N NRD5 -1 27.703 14.514 14.816 +89R C C C C1 0 26.163 16.272 14.156 +89R O O O O 0 26.970 19.523 15.425 +89R C16 C16 C CR5 0 25.089 10.496 16.599 +89R C17 C17 C CR5 0 23.886 9.891 16.913 +89R C18 C18 C CR5 0 22.890 10.768 16.580 +89R C19 C19 C CR5 0 23.492 11.898 16.080 +89R C20 C20 C CR5 0 23.408 14.249 15.077 +89R C21 C21 C CR5 0 22.729 15.345 14.600 +89R C22 C22 C CR5 0 23.663 16.258 14.195 +89R C23 C23 C CR5 0 24.907 15.700 14.420 +89R C24 C24 C CH3 0 21.233 15.523 14.536 +89R C25 C25 C CH2 0 23.391 17.612 13.589 +89R C26 C26 C CH2 0 23.353 17.599 12.063 +89R C27 C27 C C 0 23.160 18.969 11.420 +89R C28 C28 C CH2 0 23.707 8.513 17.501 +89R C29 C29 C CH3 0 23.659 7.423 16.439 +89R C30 C30 C CH2 0 31.318 10.687 16.218 +89R C31 C31 C CH3 0 31.958 11.111 17.533 +89R C32 C32 C CH3 0 21.409 10.536 16.748 +89R C33 C33 C CT 0 29.101 8.551 17.207 +89R F F F F 0 30.333 8.089 17.387 +89R F1 F1 F F 0 28.566 8.412 18.418 +89R F2 F2 F F 0 28.523 7.619 16.456 +89R N1 N1 N NRD5 1 27.805 11.767 15.956 +89R N2 N2 N NRD5 -1 24.840 11.728 16.091 +89R N3 N3 N NRD5 1 24.744 14.471 14.968 +89R H1 H1 H H 0 30.613 13.188 15.242 +89R H2 H2 H H 0 26.412 9.092 17.108 +89R H3 H3 H H 0 29.080 19.725 14.061 +89R H4 H4 H H 0 29.962 18.730 14.925 +89R H5 H5 H H 0 21.925 13.071 15.695 +89R H6 H6 H H 0 31.620 15.243 14.920 +89R H7 H7 H H 0 31.337 16.668 14.314 +89R H8 H8 H H 0 31.436 15.411 13.357 +89R H9 H9 H H 0 28.075 17.999 12.935 +89R H10 H10 H H 0 29.619 17.760 12.863 +89R H13 H13 H H 0 26.131 17.153 13.815 +89R H14 H14 H H 0 20.800 14.661 14.430 +89R H15 H15 H H 0 20.994 16.082 13.780 +89R H16 H16 H H 0 20.920 15.940 15.355 +89R H17 H17 H H 0 22.537 17.962 13.923 +89R H18 H18 H H 0 24.083 18.245 13.880 +89R H19 H19 H H 0 24.195 17.211 11.729 +89R H20 H20 H H 0 22.620 17.009 11.770 +89R H21 H21 H H 0 24.451 8.323 18.117 +89R H22 H22 H H 0 22.877 8.481 18.029 +89R H23 H23 H H 0 23.533 6.556 16.867 +89R H24 H24 H H 0 24.495 7.419 15.938 +89R H25 H25 H H 0 22.917 7.594 15.829 +89R H26 H26 H H 0 31.706 11.221 15.489 +89R H27 H27 H H 0 31.545 9.747 16.040 +89R H28 H28 H H 0 32.925 11.009 17.472 +89R H29 H29 H H 0 31.619 10.552 18.256 +89R H30 H30 H H 0 31.741 12.043 17.716 +89R H31 H31 H H 0 21.207 9.591 16.669 +89R H32 H32 H H 0 20.918 11.014 16.061 +89R H33 H33 H H 0 21.128 10.852 17.622 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +89R C1 C(C[5a]C[5a]N[5a])2(H) +89R C2 C(C[5a]C[5a]N[5a])2(H) +89R C15 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +89R C14 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CF3){1|C<3>} +89R C7 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +89R C12 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +89R C10 C(CC[5a]HH)(COO)(H)2 +89R C3 C(C[5a]C[5a]N[5a])2(H) +89R C13 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +89R C11 C(CCHH)(O)2 +89R C6 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +89R C8 C(C[5a]C[5a]2)(H)3 +89R C5 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +89R C9 C(C[5a]C[5a]2)(CCHH)(H)2 +89R C4 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +89R O2 O(CCO) +89R O3 O(CCO) +89R O1 O(CCO) +89R N N[5a](C[5a]C[5a]C)2{2|C<4>} +89R C C(C[5a]C[5a]N[5a])2(H) +89R O O(CCO) +89R C16 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +89R C17 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +89R C18 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +89R C19 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +89R C20 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +89R C21 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +89R C22 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +89R C23 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +89R C24 C(C[5a]C[5a]2)(H)3 +89R C25 C(C[5a]C[5a]2)(CCHH)(H)2 +89R C26 C(CC[5a]HH)(COO)(H)2 +89R C27 C(CCHH)(O)2 +89R C28 C(C[5a]C[5a]2)(CH3)(H)2 +89R C29 C(CC[5a]HH)(H)3 +89R C30 C(C[5a]C[5a]2)(CH3)(H)2 +89R C31 C(CC[5a]HH)(H)3 +89R C32 C(C[5a]C[5a]2)(H)3 +89R C33 C(C[5a]C[5a]2)(F)3 +89R F F(CC[5a]FF) +89R F1 F(CC[5a]FF) +89R F2 F(CC[5a]FF) +89R N1 N[5a](C[5a]C[5a]C)2{2|C<4>} +89R N2 N[5a](C[5a]C[5a]C)2{2|C<4>} +89R N3 N[5a](C[5a]C[5a]C)2{2|C<4>} +89R H1 H(CC[5a]2) +89R H2 H(CC[5a]2) +89R H3 H(CCCH) +89R H4 H(CCCH) +89R H5 H(CC[5a]2) +89R H6 H(CC[5a]HH) +89R H7 H(CC[5a]HH) +89R H8 H(CC[5a]HH) +89R H9 H(CC[5a]CH) +89R H10 H(CC[5a]CH) +89R H13 H(CC[5a]2) +89R H14 H(CC[5a]HH) +89R H15 H(CC[5a]HH) +89R H16 H(CC[5a]HH) +89R H17 H(CC[5a]CH) +89R H18 H(CC[5a]CH) +89R H19 H(CCCH) +89R H20 H(CCCH) +89R H21 H(CC[5a]CH) +89R H22 H(CC[5a]CH) +89R H23 H(CCHH) +89R H24 H(CCHH) +89R H25 H(CCHH) +89R H26 H(CC[5a]CH) +89R H27 H(CC[5a]CH) +89R H28 H(CCHH) +89R H29 H(CCHH) +89R H30 H(CCHH) +89R H31 H(CC[5a]HH) +89R H32 H(CC[5a]HH) +89R H33 H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +89R N FE SINGLE n 2.04 0.09 2.04 0.09 +89R N3 FE SINGLE n 2.04 0.09 2.04 0.09 +89R FE N1 SINGLE n 2.04 0.09 2.04 0.09 +89R FE N2 SINGLE n 2.04 0.09 2.04 0.09 +89R O3 C27 DOUBLE n 1.249 0.0161 1.249 0.0161 +89R O2 C27 SINGLE n 1.249 0.0161 1.249 0.0161 +89R C26 C27 SINGLE n 1.526 0.0100 1.526 0.0100 +89R C25 C26 SINGLE n 1.526 0.0100 1.526 0.0100 +89R C5 C9 SINGLE n 1.502 0.0100 1.502 0.0100 +89R C10 C9 SINGLE n 1.526 0.0100 1.526 0.0100 +89R C22 C25 SINGLE n 1.502 0.0100 1.502 0.0100 +89R C6 C5 DOUBLE y 1.361 0.0149 1.361 0.0149 +89R C5 C4 SINGLE y 1.374 0.0147 1.374 0.0147 +89R C6 C8 SINGLE n 1.501 0.0106 1.501 0.0106 +89R C22 C23 SINGLE y 1.374 0.0147 1.374 0.0147 +89R C21 C22 DOUBLE y 1.361 0.0149 1.361 0.0149 +89R C4 C DOUBLE n 1.393 0.0200 1.393 0.0200 +89R C C23 SINGLE n 1.393 0.0200 1.393 0.0200 +89R C7 C6 SINGLE y 1.361 0.0165 1.361 0.0165 +89R C4 N SINGLE y 1.350 0.0200 1.350 0.0200 +89R C21 C24 SINGLE n 1.501 0.0106 1.501 0.0106 +89R C23 N3 DOUBLE y 1.350 0.0200 1.350 0.0200 +89R C20 C21 SINGLE y 1.361 0.0165 1.361 0.0165 +89R C10 C11 SINGLE n 1.526 0.0100 1.526 0.0100 +89R C7 N SINGLE y 1.350 0.0200 1.350 0.0200 +89R C1 C7 DOUBLE n 1.393 0.0200 1.393 0.0200 +89R C20 N3 SINGLE y 1.350 0.0200 1.350 0.0200 +89R C3 C20 DOUBLE n 1.393 0.0200 1.393 0.0200 +89R C1 C12 SINGLE n 1.393 0.0200 1.393 0.0200 +89R C3 C19 SINGLE n 1.393 0.0200 1.393 0.0200 +89R C12 N1 DOUBLE y 1.350 0.0200 1.350 0.0200 +89R C12 C13 SINGLE y 1.374 0.0147 1.374 0.0147 +89R C11 O DOUBLE n 1.249 0.0161 1.249 0.0161 +89R C11 O1 SINGLE n 1.249 0.0161 1.249 0.0161 +89R C13 C30 SINGLE n 1.502 0.0103 1.502 0.0103 +89R C30 C31 SINGLE n 1.522 0.0170 1.522 0.0170 +89R C15 N1 SINGLE y 1.350 0.0200 1.350 0.0200 +89R C19 N2 SINGLE y 1.350 0.0200 1.350 0.0200 +89R C18 C19 DOUBLE y 1.361 0.0165 1.361 0.0165 +89R C16 N2 SINGLE y 1.350 0.0200 1.350 0.0200 +89R C14 C13 DOUBLE y 1.362 0.0161 1.362 0.0161 +89R C33 F2 SINGLE n 1.334 0.0197 1.334 0.0197 +89R C28 C29 SINGLE n 1.522 0.0170 1.522 0.0170 +89R C18 C32 SINGLE n 1.501 0.0106 1.501 0.0106 +89R C17 C18 SINGLE y 1.361 0.0149 1.361 0.0149 +89R C15 C14 SINGLE y 1.361 0.0165 1.361 0.0165 +89R C2 C15 DOUBLE n 1.393 0.0200 1.393 0.0200 +89R C14 C33 SINGLE n 1.495 0.0139 1.495 0.0139 +89R C16 C17 DOUBLE y 1.374 0.0147 1.374 0.0147 +89R C2 C16 SINGLE n 1.393 0.0200 1.393 0.0200 +89R C17 C28 SINGLE n 1.502 0.0103 1.502 0.0103 +89R C33 F SINGLE n 1.334 0.0197 1.334 0.0197 +89R C33 F1 SINGLE n 1.334 0.0197 1.334 0.0197 +89R C1 H1 SINGLE n 1.085 0.0150 0.948 0.0107 +89R C2 H2 SINGLE n 1.085 0.0150 0.948 0.0107 +89R C10 H3 SINGLE n 1.092 0.0100 0.985 0.0125 +89R C10 H4 SINGLE n 1.092 0.0100 0.985 0.0125 +89R C3 H5 SINGLE n 1.085 0.0150 0.948 0.0107 +89R C8 H6 SINGLE n 1.092 0.0100 0.971 0.0135 +89R C8 H7 SINGLE n 1.092 0.0100 0.971 0.0135 +89R C8 H8 SINGLE n 1.092 0.0100 0.971 0.0135 +89R C9 H9 SINGLE n 1.092 0.0100 0.983 0.0149 +89R C9 H10 SINGLE n 1.092 0.0100 0.983 0.0149 +89R C H13 SINGLE n 1.085 0.0150 0.948 0.0107 +89R C24 H14 SINGLE n 1.092 0.0100 0.971 0.0135 +89R C24 H15 SINGLE n 1.092 0.0100 0.971 0.0135 +89R C24 H16 SINGLE n 1.092 0.0100 0.971 0.0135 +89R C25 H17 SINGLE n 1.092 0.0100 0.983 0.0149 +89R C25 H18 SINGLE n 1.092 0.0100 0.983 0.0149 +89R C26 H19 SINGLE n 1.092 0.0100 0.985 0.0125 +89R C26 H20 SINGLE n 1.092 0.0100 0.985 0.0125 +89R C28 H21 SINGLE n 1.092 0.0100 0.985 0.0107 +89R C28 H22 SINGLE n 1.092 0.0100 0.985 0.0107 +89R C29 H23 SINGLE n 1.092 0.0100 0.975 0.0134 +89R C29 H24 SINGLE n 1.092 0.0100 0.975 0.0134 +89R C29 H25 SINGLE n 1.092 0.0100 0.975 0.0134 +89R C30 H26 SINGLE n 1.092 0.0100 0.985 0.0107 +89R C30 H27 SINGLE n 1.092 0.0100 0.985 0.0107 +89R C31 H28 SINGLE n 1.092 0.0100 0.975 0.0134 +89R C31 H29 SINGLE n 1.092 0.0100 0.975 0.0134 +89R C31 H30 SINGLE n 1.092 0.0100 0.975 0.0134 +89R C32 H31 SINGLE n 1.092 0.0100 0.971 0.0135 +89R C32 H32 SINGLE n 1.092 0.0100 0.971 0.0135 +89R C32 H33 SINGLE n 1.092 0.0100 0.971 0.0135 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +89R FE N C4 127.3755 5.0 +89R FE N C7 127.3755 5.0 +89R FE N3 C23 127.3755 5.0 +89R FE N3 C20 127.3755 5.0 +89R FE N1 C12 127.3755 5.0 +89R FE N1 C15 127.3755 5.0 +89R FE N2 C19 127.3755 5.0 +89R FE N2 C16 127.3755 5.0 +89R C7 C1 C12 124.237 3.00 +89R C7 C1 H1 117.882 3.00 +89R C12 C1 H1 117.882 3.00 +89R C15 C2 C16 124.237 3.00 +89R C15 C2 H2 117.882 3.00 +89R C16 C2 H2 117.882 3.00 +89R N1 C15 C14 108.743 1.50 +89R N1 C15 C2 122.751 3.00 +89R C14 C15 C2 128.506 3.00 +89R C13 C14 C15 108.632 3.00 +89R C13 C14 C33 124.636 3.00 +89R C15 C14 C33 126.731 3.00 +89R C6 C7 N 108.743 1.50 +89R C6 C7 C1 128.506 3.00 +89R N C7 C1 122.751 3.00 +89R C1 C12 N1 122.751 3.00 +89R C1 C12 C13 128.506 3.00 +89R N1 C12 C13 108.743 1.50 +89R C9 C10 C11 114.716 3.00 +89R C9 C10 H3 108.790 1.50 +89R C9 C10 H4 108.790 1.50 +89R C11 C10 H3 108.586 1.50 +89R C11 C10 H4 108.586 1.50 +89R H3 C10 H4 107.505 1.50 +89R C20 C3 C19 124.237 3.00 +89R C20 C3 H5 117.882 3.00 +89R C19 C3 H5 117.882 3.00 +89R C12 C13 C30 126.016 3.00 +89R C12 C13 C14 108.632 3.00 +89R C30 C13 C14 125.352 3.00 +89R C10 C11 O 117.968 3.00 +89R C10 C11 O1 117.968 3.00 +89R O C11 O1 124.063 1.82 +89R C5 C6 C8 124.744 3.00 +89R C5 C6 C7 108.632 3.00 +89R C8 C6 C7 126.624 1.50 +89R C6 C8 H6 109.572 1.50 +89R C6 C8 H7 109.572 1.50 +89R C6 C8 H8 109.572 1.50 +89R H6 C8 H7 109.322 1.87 +89R H6 C8 H8 109.322 1.87 +89R H7 C8 H8 109.322 1.87 +89R C9 C5 C6 125.990 1.50 +89R C9 C5 C4 125.377 3.00 +89R C6 C5 C4 108.632 3.00 +89R C5 C9 C10 113.932 3.00 +89R C5 C9 H9 109.001 1.50 +89R C5 C9 H10 109.001 1.50 +89R C10 C9 H9 108.631 1.50 +89R C10 C9 H10 108.631 1.50 +89R H9 C9 H10 107.419 2.31 +89R C5 C4 C 128.506 3.00 +89R C5 C4 N 108.743 1.50 +89R C C4 N 122.751 3.00 +89R C4 N C7 105.249 3.00 +89R C4 C C23 124.237 3.00 +89R C4 C H13 117.882 3.00 +89R C23 C H13 117.882 3.00 +89R N2 C16 C17 108.743 1.50 +89R N2 C16 C2 122.751 3.00 +89R C17 C16 C2 128.506 3.00 +89R C18 C17 C16 108.632 3.00 +89R C18 C17 C28 125.891 1.50 +89R C16 C17 C28 125.476 3.00 +89R C19 C18 C32 126.624 1.50 +89R C19 C18 C17 108.632 3.00 +89R C32 C18 C17 124.744 3.00 +89R C3 C19 N2 122.751 3.00 +89R C3 C19 C18 128.506 3.00 +89R N2 C19 C18 108.743 1.50 +89R C21 C20 N3 108.743 1.50 +89R C21 C20 C3 128.506 3.00 +89R N3 C20 C3 122.751 3.00 +89R C22 C21 C24 124.744 3.00 +89R C22 C21 C20 108.632 3.00 +89R C24 C21 C20 126.624 1.50 +89R C25 C22 C23 125.377 3.00 +89R C25 C22 C21 125.990 1.50 +89R C23 C22 C21 108.632 3.00 +89R C22 C23 C 128.506 3.00 +89R C22 C23 N3 108.743 1.50 +89R C C23 N3 122.751 3.00 +89R C21 C24 H14 109.572 1.50 +89R C21 C24 H15 109.572 1.50 +89R C21 C24 H16 109.572 1.50 +89R H14 C24 H15 109.322 1.87 +89R H14 C24 H16 109.322 1.87 +89R H15 C24 H16 109.322 1.87 +89R C26 C25 C22 113.932 3.00 +89R C26 C25 H17 108.631 1.50 +89R C26 C25 H18 108.631 1.50 +89R C22 C25 H17 109.001 1.50 +89R C22 C25 H18 109.001 1.50 +89R H17 C25 H18 107.419 2.31 +89R C27 C26 C25 114.716 3.00 +89R C27 C26 H19 108.586 1.50 +89R C27 C26 H20 108.586 1.50 +89R C25 C26 H19 108.790 1.50 +89R C25 C26 H20 108.790 1.50 +89R H19 C26 H20 107.505 1.50 +89R O3 C27 O2 124.063 1.82 +89R O3 C27 C26 117.968 3.00 +89R O2 C27 C26 117.968 3.00 +89R C29 C28 C17 112.705 1.50 +89R C29 C28 H21 108.996 1.50 +89R C29 C28 H22 108.996 1.50 +89R C17 C28 H21 109.068 1.50 +89R C17 C28 H22 109.068 1.50 +89R H21 C28 H22 107.849 1.50 +89R C28 C29 H23 109.532 1.50 +89R C28 C29 H24 109.532 1.50 +89R C28 C29 H25 109.532 1.50 +89R H23 C29 H24 109.323 2.47 +89R H23 C29 H25 109.323 2.47 +89R H24 C29 H25 109.323 2.47 +89R C13 C30 C31 112.705 1.50 +89R C13 C30 H26 109.068 1.50 +89R C13 C30 H27 109.068 1.50 +89R C31 C30 H26 108.996 1.50 +89R C31 C30 H27 108.996 1.50 +89R H26 C30 H27 107.849 1.50 +89R C30 C31 H28 109.532 1.50 +89R C30 C31 H29 109.532 1.50 +89R C30 C31 H30 109.532 1.50 +89R H28 C31 H29 109.323 2.47 +89R H28 C31 H30 109.323 2.47 +89R H29 C31 H30 109.323 2.47 +89R C18 C32 H31 109.572 1.50 +89R C18 C32 H32 109.572 1.50 +89R C18 C32 H33 109.572 1.50 +89R H31 C32 H32 109.322 1.87 +89R H31 C32 H33 109.322 1.87 +89R H32 C32 H33 109.322 1.87 +89R F2 C33 C14 113.405 3.00 +89R F2 C33 F 105.687 2.61 +89R F2 C33 F1 105.687 2.61 +89R C14 C33 F 113.405 3.00 +89R C14 C33 F1 113.405 3.00 +89R F C33 F1 105.687 2.61 +89R C12 N1 C15 105.249 3.00 +89R C19 N2 C16 105.249 3.00 +89R C23 N3 C20 105.249 3.00 +89R N FE N3 89.77 6.92 +89R N FE N1 89.77 6.92 +89R N FE N2 172.48 12.51 +89R N3 FE N1 172.48 12.51 +89R N3 FE N2 89.77 6.92 +89R N1 FE N2 89.77 6.92 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +89R sp2_sp2_1 C12 C1 C7 C6 180.000 5.0 2 +89R sp2_sp2_2 C7 C1 C12 N1 0.000 5.0 2 +89R sp2_sp3_1 C5 C6 C8 H6 150.000 20.0 6 +89R const_0 C9 C5 C6 C8 0.000 0.0 1 +89R sp2_sp3_2 C6 C5 C9 C10 -90.000 20.0 6 +89R const_1 C C4 C5 C9 0.000 0.0 1 +89R const_2 C C4 N C7 180.000 0.0 1 +89R sp2_sp2_3 C23 C C4 C5 180.000 5.0 2 +89R sp2_sp2_4 C4 C C23 C22 180.000 5.0 2 +89R sp2_sp2_5 N1 C15 C2 C16 0.000 5.0 2 +89R sp2_sp2_6 N2 C16 C2 C15 0.000 5.0 2 +89R const_3 C2 C16 C17 C28 0.000 0.0 1 +89R const_4 C2 C16 N2 C19 180.000 0.0 1 +89R const_5 C28 C17 C18 C32 0.000 0.0 1 +89R sp2_sp3_3 C18 C17 C28 C29 -90.000 20.0 6 +89R const_6 C32 C18 C19 C3 0.000 0.0 1 +89R sp2_sp3_4 C19 C18 C32 H31 150.000 20.0 6 +89R const_7 C3 C19 N2 C16 180.000 0.0 1 +89R const_8 C3 C20 C21 C24 0.000 0.0 1 +89R const_9 C3 C20 N3 C23 180.000 0.0 1 +89R const_10 C24 C21 C22 C25 0.000 0.0 1 +89R sp2_sp3_5 C22 C21 C24 H14 150.000 20.0 6 +89R const_11 C25 C22 C23 C 0.000 0.0 1 +89R sp2_sp3_6 C23 C22 C25 C26 -90.000 20.0 6 +89R const_12 C C23 N3 C20 180.000 0.0 1 +89R const_13 C33 C14 C15 C2 0.000 0.0 1 +89R const_14 C2 C15 N1 C12 180.000 0.0 1 +89R sp3_sp3_1 C22 C25 C26 C27 180.000 10.0 3 +89R sp2_sp3_7 O3 C27 C26 C25 120.000 20.0 6 +89R sp3_sp3_2 C17 C28 C29 H23 180.000 10.0 3 +89R sp3_sp3_3 C13 C30 C31 H28 180.000 10.0 3 +89R sp2_sp3_8 C13 C14 C33 F2 150.000 20.0 6 +89R const_15 C30 C13 C14 C33 0.000 0.0 1 +89R const_16 C8 C6 C7 C1 0.000 0.0 1 +89R const_17 C1 C7 N C4 180.000 0.0 1 +89R const_18 C1 C12 N1 C15 180.000 0.0 1 +89R const_19 C1 C12 C13 C30 0.000 0.0 1 +89R sp3_sp3_4 C11 C10 C9 C5 180.000 10.0 3 +89R sp2_sp3_9 O C11 C10 C9 120.000 20.0 6 +89R sp2_sp2_7 N2 C19 C3 C20 0.000 5.0 2 +89R sp2_sp2_8 C21 C20 C3 C19 180.000 5.0 2 +89R sp2_sp3_10 C12 C13 C30 C31 -90.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +89R chir_1 C33 F2 F F1 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +89R plan-11 FE 0.060 +89R plan-11 N 0.060 +89R plan-11 C4 0.060 +89R plan-11 C7 0.060 +89R plan-12 FE 0.060 +89R plan-12 N3 0.060 +89R plan-12 C23 0.060 +89R plan-12 C20 0.060 +89R plan-13 FE 0.060 +89R plan-13 N1 0.060 +89R plan-13 C12 0.060 +89R plan-13 C15 0.060 +89R plan-14 FE 0.060 +89R plan-14 N2 0.060 +89R plan-14 C19 0.060 +89R plan-14 C16 0.060 +89R plan-1 C 0.020 +89R plan-1 C1 0.020 +89R plan-1 C4 0.020 +89R plan-1 C5 0.020 +89R plan-1 C6 0.020 +89R plan-1 C7 0.020 +89R plan-1 C8 0.020 +89R plan-1 C9 0.020 +89R plan-1 N 0.020 +89R plan-2 C16 0.020 +89R plan-2 C17 0.020 +89R plan-2 C18 0.020 +89R plan-2 C19 0.020 +89R plan-2 C2 0.020 +89R plan-2 C28 0.020 +89R plan-2 C3 0.020 +89R plan-2 C32 0.020 +89R plan-2 N2 0.020 +89R plan-3 C 0.020 +89R plan-3 C20 0.020 +89R plan-3 C21 0.020 +89R plan-3 C22 0.020 +89R plan-3 C23 0.020 +89R plan-3 C24 0.020 +89R plan-3 C25 0.020 +89R plan-3 C3 0.020 +89R plan-3 N3 0.020 +89R plan-4 C1 0.020 +89R plan-4 C12 0.020 +89R plan-4 C13 0.020 +89R plan-4 C14 0.020 +89R plan-4 C15 0.020 +89R plan-4 C2 0.020 +89R plan-4 C30 0.020 +89R plan-4 C33 0.020 +89R plan-4 N1 0.020 +89R plan-5 C1 0.020 +89R plan-5 C12 0.020 +89R plan-5 C7 0.020 +89R plan-5 H1 0.020 +89R plan-6 C15 0.020 +89R plan-6 C16 0.020 +89R plan-6 C2 0.020 +89R plan-6 H2 0.020 +89R plan-7 C19 0.020 +89R plan-7 C20 0.020 +89R plan-7 C3 0.020 +89R plan-7 H5 0.020 +89R plan-8 C10 0.020 +89R plan-8 C11 0.020 +89R plan-8 O 0.020 +89R plan-8 O1 0.020 +89R plan-9 C 0.020 +89R plan-9 C23 0.020 +89R plan-9 C4 0.020 +89R plan-9 H13 0.020 +89R plan-10 C26 0.020 +89R plan-10 C27 0.020 +89R plan-10 O2 0.020 +89R plan-10 O3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +89R ring-1 C7 YES +89R ring-1 C6 YES +89R ring-1 C5 YES +89R ring-1 C4 YES +89R ring-1 N YES +89R ring-2 C16 YES +89R ring-2 C17 YES +89R ring-2 C18 YES +89R ring-2 C19 YES +89R ring-2 N2 YES +89R ring-3 C20 YES +89R ring-3 C21 YES +89R ring-3 C22 YES +89R ring-3 C23 YES +89R ring-3 N3 YES +89R ring-4 C15 YES +89R ring-4 C14 YES +89R ring-4 C12 YES +89R ring-4 C13 YES +89R ring-4 N1 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +89R acedrg 311 'dictionary generator' +89R 'acedrg_database' 12 'data source' +89R rdkit 2019.09.1 'Chemoinformatics tool' +89R servalcat 0.4.93 'optimization tool' +89R metalCoord 0.1.63 'metal coordination analysis' diff --git a/8/8CY.cif b/8/8CY.cif index ab11e6c3c..65ceff5b4 100644 --- a/8/8CY.cif +++ b/8/8CY.cif @@ -7,72 +7,73 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8CY 8CY 'ruthenocenyl-7-aminodesacetoxycephal' NON-POLYMER 54 32 . +8CY 8CY "ruthenocenyl-7-aminodesacetoxycephalosporanic acid, bound form" NON-POLYMER 53 31 . data_comp_8CY loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8CY O1 O OC -0.500 3.642 3.088 -15.631 -8CY C32 C C 0.000 4.097 3.138 -14.467 -8CY O67 O OC -0.500 3.505 3.661 -13.497 -8CY C31 C CH1 0.000 5.104 2.234 -13.923 -8CY H11 H H 0.000 5.767 2.238 -14.801 -8CY C34 C CH1 0.000 4.704 0.820 -14.018 -8CY H12 H H 0.000 4.330 0.595 -15.028 -8CY S49 S S2 0.000 5.933 -0.405 -13.516 -8CY N33 N NH1 0.000 3.637 0.776 -13.072 -8CY H20 H H 0.000 3.366 1.634 -12.637 -8CY C51 C C 0.000 2.997 -0.295 -12.739 -8CY C63 C C 0.000 1.636 -0.076 -12.268 -8CY O64 O OC -0.500 0.824 0.372 -13.107 -8CY O65 O OC -0.500 1.306 -0.372 -11.098 -8CY C50 C C 0.000 3.506 -1.528 -12.925 -8CY C52 C CH3 0.000 2.679 -2.774 -12.703 -8CY H18 H H 0.000 2.563 -3.312 -13.655 -8CY H17 H H 0.000 3.184 -3.425 -11.974 -8CY H16 H H 0.000 1.688 -2.493 -12.318 -8CY C1 C CH2 0.000 4.906 -1.828 -13.462 -8CY H2 H H 0.000 4.795 -2.241 -14.476 -8CY H1 H H 0.000 5.361 -2.586 -12.807 -8CY N30 N NH1 0.000 6.088 2.677 -12.969 -8CY H21 H H 0.000 5.672 3.157 -12.197 -8CY C27 C C 0.000 7.388 2.609 -12.859 -8CY O29 O O 0.000 8.088 2.170 -13.635 -8CY C26 C CH2 0.000 7.835 3.191 -11.538 -8CY H22 H H 0.000 7.509 2.519 -10.730 -8CY H23 H H 0.000 7.360 4.175 -11.409 -8CY C25 C CH2 0.000 9.364 3.348 -11.491 -8CY H24 H H 0.000 9.650 4.186 -12.145 -8CY H25 H H 0.000 9.823 2.420 -11.864 -8CY C24 C C 0.000 9.837 3.615 -10.103 -8CY O28 O O 0.000 9.159 3.923 -9.244 -8CY C18 C CT 0.000 11.346 3.521 -9.932 -8CY C19 C CH1 0.000 12.154 3.922 -8.842 -8CY H19 H H 0.000 11.788 4.256 -7.861 -8CY C20 C CH1 0.000 13.504 3.742 -9.196 -8CY H200 H H 0.000 14.373 3.929 -8.549 -8CY RU RU RU 0.000 12.558 5.192 -10.530 -8CY C17 C CH1 0.000 12.245 3.094 -10.917 -8CY H170 H H 0.000 11.962 2.665 -11.889 -8CY C12 C CH1 0.000 11.499 6.720 -11.646 -8CY H120 H H 0.000 10.615 6.567 -12.281 -8CY C13 C CH1 0.000 12.812 6.731 -12.065 -8CY H13 H H 0.000 13.159 6.560 -13.094 -8CY C14 C CH1 0.000 13.622 7.058 -10.974 -8CY H14 H H 0.000 14.711 7.206 -10.986 -8CY C15 C CH1 0.000 12.774 7.265 -9.908 -8CY H15 H H 0.000 13.080 7.601 -8.907 -8CY C16 C CH1 0.000 13.538 3.217 -10.448 -8CY H160 H H 0.000 14.446 2.931 -10.997 -8CY C11 C CH1 0.000 11.495 7.078 -10.317 -8CY H110 H H 0.000 10.598 7.239 -9.702 +8CY RU RU RU RU 2.00 12.540 5.404 -10.382 +8CY C1 C1 C CH2 0 4.466 -1.881 -13.921 +8CY C11 C11 C CR15 -1 12.313 7.489 -9.809 +8CY C12 C12 C CR15 0 11.587 7.258 -11.000 +8CY C13 C13 C CR15 0 12.503 6.857 -11.999 +8CY C14 C14 C CR15 0 13.796 6.840 -11.426 +8CY C15 C15 C CR15 0 13.678 7.231 -10.072 +8CY C16 C16 C CR15 0 13.312 3.370 -10.465 +8CY C17 C17 C CR15 0 12.023 3.398 -11.029 +8CY C18 C18 C CR5 -1 11.114 3.800 -10.040 +8CY C20 C20 C CR15 0 13.196 3.759 -9.116 +8CY C31 C31 C CH1 0 5.428 2.121 -14.196 +8CY C34 C34 C CH1 0 4.584 0.815 -14.197 +8CY O67 O67 O O 0 3.863 3.831 -13.567 +8CY C32 C32 C C 0 4.577 3.372 -14.490 +8CY S49 S49 S S2 0 5.724 -0.595 -14.154 +8CY C50 C50 C CR6 0 3.517 -1.645 -12.764 +8CY C52 C52 C CH3 0 3.164 -2.906 -12.023 +8CY C51 C51 C CR6 0 3.038 -0.393 -12.526 +8CY C63 C63 C C 0 1.886 -0.011 -11.590 +8CY O65 O65 O O 0 1.154 -0.890 -11.097 +8CY O64 O64 O OC -1 1.754 1.210 -11.362 +8CY N33 N33 N NR16 0 3.569 0.730 -13.133 +8CY N30 N30 N NH1 0 6.197 2.319 -12.969 +8CY C27 C27 C C 0 7.531 2.149 -12.843 +8CY O29 O29 O O 0 8.255 1.767 -13.777 +8CY C26 C26 C CH2 0 8.151 2.442 -11.491 +8CY C25 C25 C CH2 0 8.876 3.783 -11.425 +8CY C24 C24 C C 0 9.655 3.986 -10.147 +8CY O28 O28 O O 0 9.012 4.334 -9.168 +8CY C19 C19 C CR15 0 11.839 4.022 -8.864 +8CY O1 O1 O OC -1 4.643 3.863 -15.641 +8CY H1 H1 H H 0 4.925 -2.739 -13.804 +8CY H2 H2 H H 0 3.936 -1.950 -14.742 +8CY H111 H111 H H 0 11.952 7.766 -8.985 +8CY H112 H112 H H 0 10.657 7.354 -11.108 +8CY H113 H113 H H 0 12.290 6.639 -12.890 +8CY H114 H114 H H 0 14.594 6.609 -11.868 +8CY H115 H115 H H 0 14.385 7.306 -9.455 +8CY H116 H116 H H 0 14.107 3.132 -10.908 +8CY H117 H117 H H 0 11.808 3.184 -11.921 +8CY H120 H120 H H 0 13.900 3.827 -8.496 +8CY H11 H11 H H 0 6.069 2.079 -14.950 +8CY H12 H12 H H 0 4.129 0.792 -15.068 +8CY H16 H16 H H 0 2.943 -2.697 -11.106 +8CY H17 H17 H H 0 3.914 -3.516 -12.002 +8CY H18 H18 H H 0 2.409 -3.334 -12.449 +8CY H20 H20 H H 0 3.254 1.486 -12.854 +8CY H21 H21 H H 0 5.745 2.570 -12.263 +8CY H22 H22 H H 0 8.793 1.736 -11.278 +8CY H23 H23 H H 0 7.457 2.432 -10.802 +8CY H24 H24 H H 0 8.215 4.504 -11.510 +8CY H25 H25 H H 0 9.486 3.853 -12.190 +8CY H119 H119 H H 0 11.471 4.302 -8.042 loop_ _chem_comp_tree.comp_id @@ -80,145 +81,204 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -8CY O1 n/a C32 START -8CY C32 O1 C31 . -8CY O67 C32 . . -8CY C31 C32 N30 . -8CY H11 C31 . . -8CY C34 C31 N33 . -8CY H12 C34 . . -8CY S49 C34 . . -8CY N33 C34 C51 . -8CY H20 N33 . . -8CY C51 N33 C50 . -8CY C63 C51 O65 . -8CY O64 C63 . . -8CY O65 C63 . . -8CY C50 C51 C1 . -8CY C52 C50 H16 . -8CY H18 C52 . . -8CY H17 C52 . . -8CY H16 C52 . . -8CY C1 C50 H1 . -8CY H2 C1 . . -8CY H1 C1 . . -8CY N30 C31 C27 . -8CY H21 N30 . . -8CY C27 N30 C26 . -8CY O29 C27 . . -8CY C26 C27 C25 . -8CY H22 C26 . . -8CY H23 C26 . . -8CY C25 C26 C24 . -8CY H24 C25 . . -8CY H25 C25 . . -8CY C24 C25 C18 . -8CY O28 C24 . . -8CY C18 C24 C19 . -8CY C19 C18 RU . -8CY H19 C19 . . -8CY C20 C19 H200 . -8CY H200 C20 . . -8CY RU C19 C11 . -8CY C17 RU H170 . -8CY H170 C17 . . -8CY C12 RU H120 . -8CY H120 C12 . . -8CY C13 RU H13 . -8CY H13 C13 . . -8CY C14 RU H14 . -8CY H14 C14 . . -8CY C15 RU H15 . -8CY H15 C15 . . -8CY C16 RU H160 . -8CY H160 C16 . . -8CY C11 RU H110 . -8CY H110 C11 . END -8CY C1 S49 . ADD -8CY C11 C12 . ADD -8CY C11 C15 . ADD -8CY C12 C13 . ADD -8CY C13 C14 . ADD -8CY C14 C15 . ADD -8CY C16 C17 . ADD -8CY C16 C20 . ADD -8CY C17 C18 . ADD -8CY C18 RU . ADD -8CY C20 RU . ADD +8CY O1 n/a C32 START +8CY C32 O1 C31 . +8CY O67 C32 . . +8CY C31 C32 N30 . +8CY H11 C31 . . +8CY C34 C31 N33 . +8CY H12 C34 . . +8CY S49 C34 . . +8CY N33 C34 C51 . +8CY H20 N33 . . +8CY C51 N33 C50 . +8CY C63 C51 O65 . +8CY O64 C63 . . +8CY O65 C63 . . +8CY C50 C51 C1 . +8CY C52 C50 H16 . +8CY H18 C52 . . +8CY H17 C52 . . +8CY H16 C52 . . +8CY C1 C50 H1 . +8CY H2 C1 . . +8CY H1 C1 . . +8CY N30 C31 C27 . +8CY H21 N30 . . +8CY C27 N30 C26 . +8CY O29 C27 . . +8CY C26 C27 C25 . +8CY H22 C26 . . +8CY H23 C26 . . +8CY C25 C26 C24 . +8CY H24 C25 . . +8CY H25 C25 . . +8CY C24 C25 C18 . +8CY O28 C24 . . +8CY C18 C24 C19 . +8CY C19 C18 RU . +8CY H19 C19 . . +8CY C20 C19 H200 . +8CY H200 C20 . . +8CY RU C19 C11 . +8CY C17 RU H170 . +8CY H170 C17 . . +8CY C12 RU H120 . +8CY H120 C12 . . +8CY C13 RU H13 . +8CY H13 C13 . . +8CY C14 RU H14 . +8CY H14 C14 . . +8CY C15 RU H15 . +8CY H15 C15 . . +8CY C16 RU H160 . +8CY H160 C16 . . +8CY C11 RU H110 . +8CY H110 C11 . END +8CY C1 S49 . ADD +8CY C11 C12 . ADD +8CY C11 C15 . ADD +8CY C12 C13 . ADD +8CY C13 C14 . ADD +8CY C14 C15 . ADD +8CY C16 C17 . ADD +8CY C16 C20 . ADD +8CY C17 C18 . ADD +8CY C18 RU . ADD +8CY C20 RU . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8CY C1 C[6](C[6]C[6]C)(S[6]C[6])(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>} +8CY C11 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +8CY C12 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +8CY C13 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +8CY C14 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +8CY C15 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +8CY C16 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +8CY C17 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +8CY C18 C[5a](C[5a]C[5a]H)2(CCO){2|H<1>} +8CY C20 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +8CY C31 C(C[6]N[6]S[6]H)(COO)(NCH)(H) +8CY C34 C[6](N[6]C[6]H)(S[6]C[6])(CCHN)(H){2|C<3>,2|H<1>} +8CY O67 O(CCO) +8CY C32 C(CC[6]HN)(O)2 +8CY S49 S[6](C[6]C[6]HH)(C[6]N[6]CH){1|C<3>,1|C<4>,1|H<1>} +8CY C50 C[6](C[6]S[6]HH)(C[6]N[6]C)(CH3){1|C<4>,1|H<1>} +8CY C52 C(C[6]C[6]2)(H)3 +8CY C51 C[6](C[6]C[6]C)(N[6]C[6]H)(COO){1|C<4>,1|S<2>,3|H<1>} +8CY C63 C(C[6]C[6]N[6])(O)2 +8CY O65 O(CC[6]O) +8CY O64 O(CC[6]O) +8CY N33 N[6](C[6]S[6]CH)(C[6]C[6]C)(H){2|C<4>} +8CY N30 N(CC[6]CH)(CCO)(H) +8CY C27 C(CCHH)(NCH)(O) +8CY O29 O(CCN) +8CY C26 C(CCHH)(CNO)(H)2 +8CY C25 C(CC[5a]O)(CCHH)(H)2 +8CY C24 C(C[5a]C[5a]2)(CCHH)(O) +8CY O28 O(CC[5a]C) +8CY C19 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +8CY O1 O(CCO) +8CY H1 H(C[6]C[6]S[6]H) +8CY H2 H(C[6]C[6]S[6]H) +8CY H111 H(C[5a]C[5a]2) +8CY H112 H(C[5a]C[5a]2) +8CY H113 H(C[5a]C[5a]2) +8CY H114 H(C[5a]C[5a]2) +8CY H115 H(C[5a]C[5a]2) +8CY H116 H(C[5a]C[5a]2) +8CY H117 H(C[5a]C[5a]2) +8CY H120 H(C[5a]C[5a]2) +8CY H11 H(CC[6]CN) +8CY H12 H(C[6]N[6]S[6]C) +8CY H16 H(CC[6]HH) +8CY H17 H(CC[6]HH) +8CY H18 H(CC[6]HH) +8CY H20 H(N[6]C[6]2) +8CY H21 H(NCC) +8CY H22 H(CCCH) +8CY H23 H(CCCH) +8CY H24 H(CCCH) +8CY H25 H(CCCH) +8CY H119 H(C[5a]C[5a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8CY C1 S49 single 1.756 0.020 1.756 0.020 -8CY C1 C50 single 1.529 0.020 1.529 0.020 -8CY C11 C12 single 1.376 0.020 1.376 0.020 -8CY C11 C15 single 1.356 0.020 1.356 0.020 -8CY C11 RU single 2.175 0.020 2.175 0.020 -8CY C12 C13 single 1.378 0.020 1.378 0.020 -8CY C12 RU single 2.168 0.020 2.168 0.020 -8CY C13 C14 single 1.398 0.020 1.398 0.020 -8CY C13 RU single 2.188 0.020 2.188 0.020 -8CY C14 C15 single 1.378 0.020 1.378 0.020 -8CY C14 RU single 2.193 0.020 2.193 0.020 -8CY C15 RU single 2.175 0.020 2.175 0.020 -8CY C16 C17 single 1.381 0.020 1.381 0.020 -8CY C16 C20 single 1.358 0.020 1.358 0.020 -8CY C16 RU single 2.206 0.020 2.206 0.020 -8CY C17 C18 single 1.400 0.020 1.400 0.020 -8CY C17 RU single 2.156 0.020 2.156 0.020 -8CY C18 C24 single 1.522 0.020 1.522 0.020 -8CY C18 RU single 2.149 0.020 2.149 0.020 -8CY C19 C18 single 1.415 0.020 1.415 0.020 -8CY C20 RU single 2.186 0.020 2.186 0.020 -8CY C20 C19 single 1.407 0.020 1.407 0.020 -8CY C34 C31 single 1.473 0.020 1.473 0.020 -8CY C31 C32 single 1.458 0.020 1.458 0.020 -8CY N30 C31 single 1.440 0.020 1.440 0.020 -8CY S49 C34 single 1.806 0.020 1.806 0.020 -8CY N33 C34 single 1.427 0.020 1.427 0.020 -8CY O67 C32 deloc 1.251 0.020 1.251 0.020 -8CY C52 C50 single 1.512 0.020 1.512 0.020 -8CY C50 C51 double 1.347 0.020 1.347 0.020 -8CY C63 C51 single 1.457 0.020 1.457 0.020 -8CY C51 N33 single 1.291 0.020 1.291 0.020 -8CY O65 C63 deloc 1.251 0.020 1.251 0.020 -8CY O64 C63 deloc 1.251 0.020 1.251 0.020 -8CY C27 N30 single 1.306 0.020 1.306 0.020 -8CY O29 C27 double 1.134 0.020 1.134 0.020 -8CY C26 C27 single 1.511 0.020 1.511 0.020 -8CY C25 C26 single 1.538 0.020 1.538 0.020 -8CY C24 C25 single 1.490 0.020 1.490 0.020 -8CY O28 C24 double 1.137 0.020 1.137 0.020 -8CY RU C19 single 2.151 0.020 2.151 0.020 -8CY H1 C1 single 1.089 0.010 0.989 0.005 -8CY H2 C1 single 1.089 0.010 0.989 0.005 -8CY H11 C31 single 1.089 0.010 0.989 0.005 -8CY H12 C34 single 1.089 0.010 0.989 0.005 -8CY H16 C52 single 1.089 0.010 0.989 0.005 -8CY H17 C52 single 1.089 0.010 0.989 0.005 -8CY H18 C52 single 1.089 0.010 0.989 0.005 -8CY H20 N33 single 1.016 0.010 0.899 0.007 -8CY H21 N30 single 1.016 0.010 0.899 0.007 -8CY H22 C26 single 1.089 0.010 0.989 0.005 -8CY H23 C26 single 1.089 0.010 0.989 0.005 -8CY H24 C25 single 1.089 0.010 0.989 0.005 -8CY H25 C25 single 1.089 0.010 0.989 0.005 -8CY C32 O1 deloc 1.251 0.020 1.251 0.020 -8CY H110 C11 single 1.089 0.010 0.989 0.005 -8CY H120 C12 single 1.089 0.010 0.989 0.005 -8CY H13 C13 single 1.089 0.010 0.989 0.005 -8CY H14 C14 single 1.089 0.010 0.989 0.005 -8CY H15 C15 single 1.089 0.010 0.989 0.005 -8CY H160 C16 single 1.089 0.010 0.989 0.005 -8CY H170 C17 single 1.089 0.010 0.989 0.005 -8CY H200 C20 single 1.089 0.010 0.989 0.005 -8CY H19 C19 single 1.089 0.010 0.989 0.005 +8CY C11 RU SINGLE n 2.18 0.03 2.18 0.03 +8CY C12 RU SINGLE n 2.18 0.03 2.18 0.03 +8CY C13 RU SINGLE n 2.18 0.03 2.18 0.03 +8CY C14 RU SINGLE n 2.18 0.03 2.18 0.03 +8CY C15 RU SINGLE n 2.18 0.03 2.18 0.03 +8CY C16 RU SINGLE n 2.18 0.03 2.18 0.03 +8CY C17 RU SINGLE n 2.18 0.03 2.18 0.03 +8CY C18 RU SINGLE n 2.18 0.03 2.18 0.03 +8CY C20 RU SINGLE n 2.18 0.03 2.18 0.03 +8CY RU C19 SINGLE n 2.18 0.03 2.18 0.03 +8CY C1 S49 SINGLE n 1.816 0.0189 1.816 0.0189 +8CY C1 C50 SINGLE n 1.505 0.0100 1.505 0.0100 +8CY C11 C12 SINGLE y 1.411 0.0182 1.411 0.0182 +8CY C11 C15 SINGLE y 1.411 0.0182 1.411 0.0182 +8CY C12 C13 DOUBLE y 1.411 0.0182 1.411 0.0182 +8CY C13 C14 SINGLE y 1.411 0.0182 1.411 0.0182 +8CY C14 C15 DOUBLE y 1.411 0.0182 1.411 0.0182 +8CY C16 C17 DOUBLE y 1.404 0.0200 1.404 0.0200 +8CY C16 C20 SINGLE y 1.411 0.0182 1.411 0.0182 +8CY C17 C18 SINGLE y 1.390 0.0153 1.390 0.0153 +8CY C18 C24 SINGLE n 1.469 0.0100 1.469 0.0100 +8CY C18 C19 SINGLE y 1.390 0.0153 1.390 0.0153 +8CY C20 C19 DOUBLE y 1.404 0.0200 1.404 0.0200 +8CY C31 C34 SINGLE n 1.536 0.0200 1.536 0.0200 +8CY C31 C32 SINGLE n 1.538 0.0100 1.538 0.0100 +8CY C31 N30 SINGLE n 1.456 0.0100 1.456 0.0100 +8CY C34 S49 SINGLE n 1.814 0.0148 1.814 0.0148 +8CY C34 N33 SINGLE n 1.463 0.0126 1.463 0.0126 +8CY O67 C32 DOUBLE n 1.252 0.0173 1.252 0.0173 +8CY C50 C52 SINGLE n 1.496 0.0100 1.496 0.0100 +8CY C50 C51 DOUBLE n 1.344 0.0100 1.344 0.0100 +8CY C51 C63 SINGLE n 1.514 0.0127 1.514 0.0127 +8CY C51 N33 SINGLE n 1.336 0.0200 1.336 0.0200 +8CY C63 O65 DOUBLE n 1.246 0.0157 1.246 0.0157 +8CY C63 O64 SINGLE n 1.246 0.0157 1.246 0.0157 +8CY N30 C27 SINGLE n 1.337 0.0112 1.337 0.0112 +8CY C27 O29 DOUBLE n 1.234 0.0183 1.234 0.0183 +8CY C27 C26 SINGLE n 1.511 0.0100 1.511 0.0100 +8CY C26 C25 SINGLE n 1.525 0.0100 1.525 0.0100 +8CY C25 C24 SINGLE n 1.508 0.0100 1.508 0.0100 +8CY C24 O28 DOUBLE n 1.220 0.0100 1.220 0.0100 +8CY C32 O1 SINGLE n 1.252 0.0173 1.252 0.0173 +8CY C1 H1 SINGLE n 1.092 0.0100 0.980 0.0111 +8CY C1 H2 SINGLE n 1.092 0.0100 0.980 0.0111 +8CY C11 H111 SINGLE n 1.085 0.0150 0.941 0.0156 +8CY C12 H112 SINGLE n 1.085 0.0150 0.941 0.0156 +8CY C13 H113 SINGLE n 1.085 0.0150 0.941 0.0156 +8CY C14 H114 SINGLE n 1.085 0.0150 0.941 0.0156 +8CY C15 H115 SINGLE n 1.085 0.0150 0.941 0.0156 +8CY C16 H116 SINGLE n 1.085 0.0150 0.941 0.0156 +8CY C17 H117 SINGLE n 1.085 0.0150 0.943 0.0157 +8CY C20 H120 SINGLE n 1.085 0.0150 0.941 0.0156 +8CY C31 H11 SINGLE n 1.092 0.0100 0.991 0.0200 +8CY C34 H12 SINGLE n 1.092 0.0100 0.983 0.0200 +8CY C52 H16 SINGLE n 1.092 0.0100 0.967 0.0130 +8CY C52 H17 SINGLE n 1.092 0.0100 0.967 0.0130 +8CY C52 H18 SINGLE n 1.092 0.0100 0.967 0.0130 +8CY N33 H20 SINGLE n 1.013 0.0120 0.862 0.0200 +8CY N30 H21 SINGLE n 1.013 0.0120 0.872 0.0200 +8CY C26 H22 SINGLE n 1.092 0.0100 0.978 0.0151 +8CY C26 H23 SINGLE n 1.092 0.0100 0.978 0.0151 +8CY C25 H24 SINGLE n 1.092 0.0100 0.981 0.0125 +8CY C25 H25 SINGLE n 1.092 0.0100 0.981 0.0125 +8CY C19 H119 SINGLE n 1.085 0.0150 0.943 0.0157 loop_ _chem_comp_angle.comp_id @@ -227,172 +287,142 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8CY O1 C32 O67 124.500 3.000 -8CY O1 C32 C31 124.985 3.000 -8CY O67 C32 C31 107.239 3.000 -8CY C32 C31 H11 96.646 3.000 -8CY C32 C31 C34 112.554 3.000 -8CY C32 C31 N30 121.877 3.000 -8CY H11 C31 C34 96.575 3.000 -8CY H11 C31 N30 96.733 3.000 -8CY C34 C31 N30 121.576 3.000 -8CY C31 C34 H12 111.665 3.000 -8CY C31 C34 S49 116.644 3.000 -8CY C31 C34 N33 100.952 3.000 -8CY H12 C34 S49 107.488 3.000 -8CY H12 C34 N33 112.340 3.000 -8CY S49 C34 N33 107.677 3.000 -8CY C34 S49 C1 99.219 3.000 -8CY C34 N33 H20 105.560 3.000 -8CY C34 N33 C51 124.558 3.000 -8CY H20 N33 C51 105.594 3.000 -8CY N33 C51 C63 114.944 3.000 -8CY N33 C51 C50 122.436 3.000 -8CY C63 C51 C50 122.368 3.000 -8CY C51 C63 O64 116.332 3.000 -8CY C51 C63 O65 120.880 3.000 -8CY O64 C63 O65 122.738 3.000 -8CY C51 C50 C52 121.836 3.000 -8CY C51 C50 C1 125.037 3.000 -8CY C52 C50 C1 112.997 3.000 -8CY C50 C52 H18 109.471 3.000 -8CY C50 C52 H17 109.475 3.000 -8CY C50 C52 H16 109.498 3.000 -8CY H18 C52 H17 109.485 3.000 -8CY H18 C52 H16 109.441 3.000 -8CY H17 C52 H16 109.458 3.000 -8CY C50 C1 H2 108.639 3.000 -8CY C50 C1 H1 108.611 3.000 -8CY C50 C1 S49 112.788 3.000 -8CY H2 C1 H1 109.498 3.000 -8CY H2 C1 S49 108.619 3.000 -8CY H1 C1 S49 108.647 3.000 -8CY C31 N30 H21 112.016 3.000 -8CY C31 N30 C27 136.019 3.000 -8CY H21 N30 C27 111.965 3.000 -8CY N30 C27 O29 125.241 3.000 -8CY N30 C27 C26 110.359 3.000 -8CY O29 C27 C26 124.398 3.000 -8CY C27 C26 H22 109.054 3.000 -8CY C27 C26 H23 109.050 3.000 -8CY C27 C26 C25 111.110 3.000 -8CY H22 C26 H23 109.448 3.000 -8CY H22 C26 C25 109.073 3.000 -8CY H23 C26 C25 109.086 3.000 -8CY C26 C25 H24 109.031 3.000 -8CY C26 C25 H25 109.005 3.000 -8CY C26 C25 C24 111.241 3.000 -8CY H24 C25 H25 109.490 3.000 -8CY H24 C25 C24 109.025 3.000 -8CY H25 C25 C24 109.028 3.000 -8CY C25 C24 O28 124.257 3.000 -8CY C25 C24 C18 114.099 3.000 -8CY O28 C24 C18 121.553 3.000 -8CY C24 C18 C19 129.453 3.000 -8CY C24 C18 C17 125.205 3.000 -8CY C24 C18 RU 118.684 3.000 -8CY C17 C18 RU 71.295 3.000 -8CY C19 C18 C17 105.171 3.000 -8CY C19 C18 RU 70.848 3.000 -8CY C18 C19 H19 108.340 3.000 -8CY C18 C19 C20 108.531 3.000 -8CY C18 C19 RU 70.730 3.000 -8CY H19 C19 C20 108.340 3.000 -8CY H19 C19 RU 109.500 3.000 -8CY C20 C19 RU 72.415 3.000 -8CY C19 C20 H200 108.340 3.000 -8CY C19 C20 C16 107.781 3.000 -8CY C19 C20 RU 69.723 3.000 -8CY C16 C20 RU 72.819 3.000 -8CY H200 C20 C16 108.340 3.000 -8CY H200 C20 RU 109.500 3.000 -8CY C19 RU C17 62.551 3.000 -8CY C19 RU C12 136.747 3.000 -8CY C19 RU C13 170.963 3.000 -8CY C19 RU C14 138.794 3.000 -8CY C19 RU C15 110.917 3.000 -8CY C19 RU C16 61.684 3.000 -8CY C19 RU C11 110.079 3.000 -8CY C19 RU C18 38.422 3.000 -8CY C19 RU C20 37.862 3.000 -8CY C17 RU C12 121.492 3.000 -8CY C17 RU C13 125.114 3.000 -8CY C12 RU C13 36.881 3.000 -8CY C17 RU C14 149.522 3.000 -8CY C12 RU C14 62.176 3.000 -8CY C13 RU C14 37.199 3.000 -8CY C17 RU C15 173.256 3.000 -8CY C12 RU C15 61.580 3.000 -8CY C13 RU C15 61.237 3.000 -8CY C14 RU C15 36.766 3.000 -8CY C17 RU C16 36.885 3.000 -8CY C12 RU C16 150.097 3.000 -8CY C13 RU C16 127.159 3.000 -8CY C14 RU C16 123.614 3.000 -8CY C15 RU C16 142.980 3.000 -8CY C17 RU C11 142.204 3.000 -8CY C12 RU C11 36.946 3.000 -8CY C13 RU C11 61.034 3.000 -8CY C14 RU C11 61.269 3.000 -8CY C15 RU C11 36.316 3.000 -8CY C16 RU C11 171.686 3.000 -8CY C18 RU C20 63.796 3.000 -8CY C17 RU C18 37.960 3.000 -8CY C12 RU C18 114.563 3.000 -8CY C13 RU C18 143.844 3.000 -8CY C14 RU C18 172.453 3.000 -8CY C15 RU C18 135.846 3.000 -8CY C16 RU C18 62.880 3.000 -8CY C11 RU C18 111.794 3.000 -8CY C17 RU C20 61.762 3.000 -8CY C12 RU C20 173.231 3.000 -8CY C13 RU C20 147.610 3.000 -8CY C14 RU C20 118.553 3.000 -8CY C15 RU C20 114.505 3.000 -8CY C16 RU C20 36.020 3.000 -8CY C11 RU C20 136.628 3.000 -8CY RU C17 H170 109.500 3.000 -8CY RU C17 C16 73.528 3.000 -8CY RU C17 C18 70.746 3.000 -8CY C16 C17 C18 109.577 3.000 -8CY H170 C17 C16 108.340 3.000 -8CY H170 C17 C18 108.340 3.000 -8CY RU C12 H120 109.500 3.000 -8CY RU C12 C11 71.805 3.000 -8CY RU C12 C13 72.352 3.000 -8CY C11 C12 C13 107.111 3.000 -8CY H120 C12 C11 108.340 3.000 -8CY H120 C12 C13 108.340 3.000 -8CY RU C13 H13 109.500 3.000 -8CY RU C13 C12 70.767 3.000 -8CY RU C13 C14 71.595 3.000 -8CY C12 C13 C14 108.462 3.000 -8CY H13 C13 C12 108.340 3.000 -8CY H13 C13 C14 108.340 3.000 -8CY RU C14 H14 109.500 3.000 -8CY RU C14 C13 71.206 3.000 -8CY RU C14 C15 70.891 3.000 -8CY C13 C14 C15 106.404 3.000 -8CY H14 C14 C13 108.340 3.000 -8CY H14 C14 C15 108.340 3.000 -8CY RU C15 H15 109.500 3.000 -8CY RU C15 C11 71.856 3.000 -8CY RU C15 C14 72.343 3.000 -8CY C11 C15 C14 109.056 3.000 -8CY H15 C15 C11 108.340 3.000 -8CY H15 C15 C14 108.340 3.000 -8CY RU C16 H160 109.500 3.000 -8CY RU C16 C17 69.587 3.000 -8CY RU C16 C20 71.161 3.000 -8CY C17 C16 C20 108.911 3.000 -8CY H160 C16 C17 108.340 3.000 -8CY H160 C16 C20 108.340 3.000 -8CY RU C11 H110 109.500 3.000 -8CY RU C11 C12 71.249 3.000 -8CY RU C11 C15 71.829 3.000 -8CY C12 C11 C15 108.931 3.000 -8CY H110 C11 C12 108.340 3.000 -8CY H110 C11 C15 108.340 3.000 +8CY S49 C1 C50 114.797 1.50 +8CY S49 C1 H1 108.909 1.50 +8CY S49 C1 H2 108.909 1.50 +8CY C50 C1 H1 108.519 1.50 +8CY C50 C1 H2 108.519 1.50 +8CY H1 C1 H2 108.281 2.84 +8CY C12 C11 C15 108.000 1.50 +8CY C12 C11 H111 126.000 2.30 +8CY C15 C11 H111 126.000 2.30 +8CY C11 C12 C13 108.000 1.50 +8CY C11 C12 H112 126.000 2.30 +8CY C13 C12 H112 126.000 2.30 +8CY C12 C13 C14 108.000 1.50 +8CY C12 C13 H113 126.000 2.30 +8CY C14 C13 H113 126.000 2.30 +8CY C13 C14 C15 108.000 1.50 +8CY C13 C14 H114 126.000 2.30 +8CY C15 C14 H114 126.000 2.30 +8CY C11 C15 C14 108.000 1.50 +8CY C11 C15 H115 126.000 2.30 +8CY C14 C15 H115 126.000 2.30 +8CY C17 C16 C20 108.006 1.50 +8CY C17 C16 H116 125.997 2.30 +8CY C20 C16 H116 125.997 2.30 +8CY C16 C17 C18 108.153 1.50 +8CY C16 C17 H117 126.343 2.30 +8CY C18 C17 H117 125.505 3.00 +8CY C17 C18 C24 126.159 3.00 +8CY C17 C18 C19 107.682 2.33 +8CY C24 C18 C19 126.159 3.00 +8CY C16 C20 C19 108.006 1.50 +8CY C16 C20 H120 125.997 2.30 +8CY C19 C20 H120 125.997 2.30 +8CY C34 C31 C32 113.324 3.00 +8CY C34 C31 N30 112.240 3.00 +8CY C34 C31 H11 109.325 1.50 +8CY C32 C31 N30 111.403 3.00 +8CY C32 C31 H11 107.983 3.00 +8CY N30 C31 H11 107.725 1.50 +8CY C31 C34 S49 108.652 3.00 +8CY C31 C34 N33 109.840 3.00 +8CY C31 C34 H12 107.605 3.00 +8CY S49 C34 N33 112.238 2.41 +8CY S49 C34 H12 108.432 2.55 +8CY N33 C34 H12 109.119 1.50 +8CY C31 C32 O67 117.328 3.00 +8CY C31 C32 O1 117.328 3.00 +8CY O67 C32 O1 125.345 3.00 +8CY C1 S49 C34 99.251 3.00 +8CY C1 C50 C52 114.188 2.71 +8CY C1 C50 C51 121.234 3.00 +8CY C52 C50 C51 124.596 3.00 +8CY C50 C52 H16 109.650 1.50 +8CY C50 C52 H17 109.650 1.50 +8CY C50 C52 H18 109.650 1.50 +8CY H16 C52 H17 109.274 3.00 +8CY H16 C52 H18 109.274 3.00 +8CY H17 C52 H18 109.274 3.00 +8CY C50 C51 C63 121.622 3.00 +8CY C50 C51 N33 119.878 3.00 +8CY C63 C51 N33 118.501 3.00 +8CY C51 C63 O65 116.242 2.62 +8CY C51 C63 O64 116.242 2.62 +8CY O65 C63 O64 127.515 2.24 +8CY C34 N33 C51 122.873 3.00 +8CY C34 N33 H20 118.205 3.00 +8CY C51 N33 H20 118.922 3.00 +8CY C31 N30 C27 123.608 1.69 +8CY C31 N30 H21 117.935 1.50 +8CY C27 N30 H21 118.457 3.00 +8CY N30 C27 O29 122.549 1.64 +8CY N30 C27 C26 115.965 2.17 +8CY O29 C27 C26 121.487 1.50 +8CY C27 C26 C25 112.594 3.00 +8CY C27 C26 H22 108.933 1.50 +8CY C27 C26 H23 108.933 1.50 +8CY C25 C26 H22 108.258 1.50 +8CY C25 C26 H23 108.258 1.50 +8CY H22 C26 H23 107.827 1.56 +8CY C26 C25 C24 113.239 1.50 +8CY C26 C25 H24 108.912 1.50 +8CY C26 C25 H25 108.912 1.50 +8CY C24 C25 H24 108.902 1.50 +8CY C24 C25 H25 108.902 1.50 +8CY H24 C25 H25 107.610 1.50 +8CY C18 C24 C25 119.198 3.00 +8CY C18 C24 O28 120.486 1.50 +8CY C25 C24 O28 120.316 3.00 +8CY C18 C19 C20 108.153 1.50 +8CY C18 C19 H119 125.505 3.00 +8CY C20 C19 H119 126.343 2.30 +8CY C17 RU C12 126.2 5.73 +8CY C17 RU C13 112.14 3.9 +8CY C17 RU C14 126.2 5.73 +8CY C17 RU C18 38.46 3.6 +8CY C17 RU C19 64.37 3.07 +8CY C17 RU C16 38.46 3.6 +8CY C17 RU C20 64.37 3.07 +8CY C17 RU C11 159.59 6.97 +8CY C17 RU C15 159.59 6.97 +8CY C12 RU C13 38.46 3.6 +8CY C12 RU C14 64.37 3.07 +8CY C12 RU C18 112.14 3.9 +8CY C12 RU C19 126.2 5.73 +8CY C12 RU C16 159.59 6.97 +8CY C12 RU C20 159.59 6.97 +8CY C12 RU C11 38.46 3.6 +8CY C12 RU C15 64.37 3.07 +8CY C13 RU C14 38.46 3.6 +8CY C13 RU C18 126.2 5.73 +8CY C13 RU C19 159.59 6.97 +8CY C13 RU C16 126.2 5.73 +8CY C13 RU C20 159.59 6.97 +8CY C13 RU C11 64.37 3.07 +8CY C13 RU C15 64.37 3.07 +8CY C14 RU C18 159.59 6.97 +8CY C14 RU C19 159.59 6.97 +8CY C14 RU C16 112.14 3.9 +8CY C14 RU C20 126.2 5.73 +8CY C14 RU C11 64.37 3.07 +8CY C14 RU C15 38.46 3.6 +8CY C18 RU C19 38.46 3.6 +8CY C18 RU C16 64.37 3.07 +8CY C18 RU C20 64.37 3.07 +8CY C18 RU C11 126.2 5.73 +8CY C18 RU C15 159.59 6.97 +8CY C19 RU C16 64.37 3.07 +8CY C19 RU C20 38.46 3.6 +8CY C19 RU C11 112.14 3.9 +8CY C19 RU C15 126.2 5.73 +8CY C16 RU C20 38.46 3.6 +8CY C16 RU C11 159.59 6.97 +8CY C16 RU C15 126.2 5.73 +8CY C20 RU C11 126.2 5.73 +8CY C20 RU C15 112.14 3.9 +8CY C11 RU C15 38.46 3.6 loop_ _chem_comp_tor.comp_id @@ -404,35 +434,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8CY var_1 O1 C32 C31 N30 145.661 20.000 3 -8CY var_2 C32 C31 C34 N33 -69.143 20.000 3 -8CY var_3 C31 C34 S49 C1 168.106 20.000 3 -8CY var_4 C31 C34 N33 C51 -176.037 20.000 3 -8CY var_5 C34 N33 C51 C50 20.690 20.000 2 -8CY var_6 N33 C51 C63 O65 -116.878 20.000 3 -8CY var_7 N33 C51 C50 C1 3.809 20.000 3 -8CY var_8 C51 C50 C52 H16 -3.976 20.000 3 -8CY var_9 C51 C50 C1 S49 11.756 20.000 3 -8CY var_10 C50 C1 S49 C34 -37.664 20.000 3 -8CY var_11 C32 C31 N30 C27 -128.951 20.000 3 -8CY var_12 C31 N30 C27 C26 -175.676 20.000 2 -8CY var_13 N30 C27 C26 C25 -170.020 20.000 3 -8CY var_14 C27 C26 C25 C24 -166.770 20.000 3 -8CY var_15 C26 C25 C24 C18 169.035 20.000 3 -8CY var_16 C25 C24 C18 C19 168.209 20.000 3 -8CY var_17 C24 C18 RU C19 125.223 20.000 3 -8CY var_18 C24 C18 C19 RU -111.854 20.000 3 -8CY var_19 C18 C19 C20 C16 -1.432 20.000 3 -8CY var_20 C18 C19 RU C11 100.094 20.000 3 -8CY var_21 C19 RU C17 C16 -78.561 20.000 3 -8CY var_22 RU C17 C18 C24 112.414 20.000 3 -8CY var_23 C19 RU C12 C11 54.569 20.000 3 -8CY var_24 C19 RU C13 C12 -49.182 20.000 3 -8CY var_25 C19 RU C14 C13 -167.154 20.000 3 -8CY var_26 C19 RU C15 C11 -95.773 20.000 3 -8CY var_27 C19 RU C16 C17 81.120 20.000 3 -8CY var_28 RU C16 C20 C19 61.309 20.000 3 -8CY var_29 C19 RU C11 C12 -143.526 20.000 3 +8CY sp3_sp3_1 C50 C1 S49 C34 60.000 10.0 3 +8CY sp2_sp3_1 C52 C50 C1 S49 180.000 20.0 6 +8CY sp3_sp3_2 C32 C31 C34 S49 180.000 10.0 3 +8CY sp2_sp3_2 O67 C32 C31 N30 120.000 20.0 6 +8CY sp2_sp3_3 C27 N30 C31 C32 120.000 20.0 6 +8CY sp3_sp3_3 C31 C34 S49 C1 180.000 10.0 3 +8CY sp2_sp3_4 C51 N33 C34 C31 120.000 20.0 6 +8CY sp2_sp3_5 C1 C50 C52 H16 150.000 20.0 6 +8CY sp2_sp2_1 C52 C50 C51 C63 0.000 5.0 1 +8CY sp2_sp2_2 C50 C51 C63 O65 180.000 5.0 2 +8CY sp2_sp2_3 C63 C51 N33 C34 180.000 5.0 1 +8CY const_0 C15 C11 C12 C13 0.000 0.0 1 +8CY const_1 C12 C11 C15 C14 0.000 0.0 1 +8CY sp2_sp2_4 O29 C27 N30 C31 0.000 5.0 2 +8CY sp2_sp3_6 N30 C27 C26 C25 120.000 20.0 6 +8CY sp3_sp3_4 C24 C25 C26 C27 180.000 10.0 3 +8CY sp2_sp3_7 O28 C24 C25 C26 -60.000 20.0 6 +8CY const_2 C11 C12 C13 C14 0.000 0.0 1 +8CY const_3 C12 C13 C14 C15 0.000 0.0 1 +8CY const_4 C13 C14 C15 C11 0.000 0.0 1 +8CY const_5 C20 C16 C17 C18 0.000 0.0 1 +8CY const_6 C17 C16 C20 C19 0.000 0.0 1 +8CY const_7 C16 C17 C18 C24 180.000 0.0 1 +8CY sp2_sp2_5 C17 C18 C24 C25 180.000 5.0 2 +8CY const_8 C24 C18 C19 C20 180.000 0.0 1 +8CY const_9 C18 C19 C20 C16 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -442,45 +469,96 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8CY chir_10 C31 C34 C32 N30 negativ -8CY chir_11 C34 C31 S49 N33 negativ +8CY chir_1 C31 N30 C34 C32 negative +8CY chir_2 C34 S49 N33 C31 negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8CY plan-1 C32 0.020 -8CY plan-1 C31 0.020 -8CY plan-1 O67 0.020 -8CY plan-1 O1 0.020 -8CY plan-2 C50 0.020 -8CY plan-2 C1 0.020 -8CY plan-2 C52 0.020 -8CY plan-2 C51 0.020 -8CY plan-3 C51 0.020 -8CY plan-3 C50 0.020 -8CY plan-3 C63 0.020 -8CY plan-3 N33 0.020 -8CY plan-3 H20 0.020 -8CY plan-4 C63 0.020 -8CY plan-4 C51 0.020 -8CY plan-4 O65 0.020 -8CY plan-4 O64 0.020 -8CY plan-5 N33 0.020 -8CY plan-5 C34 0.020 -8CY plan-5 C51 0.020 -8CY plan-5 H20 0.020 -8CY plan-6 N30 0.020 -8CY plan-6 C31 0.020 -8CY plan-6 C27 0.020 -8CY plan-6 H21 0.020 -8CY plan-7 C27 0.020 -8CY plan-7 N30 0.020 -8CY plan-7 O29 0.020 -8CY plan-7 C26 0.020 -8CY plan-7 H21 0.020 -8CY plan-8 C24 0.020 -8CY plan-8 C18 0.020 -8CY plan-8 C25 0.020 -8CY plan-8 O28 0.020 +8CY plan-1 C11 0.020 +8CY plan-1 C12 0.020 +8CY plan-1 C13 0.020 +8CY plan-1 C14 0.020 +8CY plan-1 C15 0.020 +8CY plan-1 H111 0.020 +8CY plan-1 H112 0.020 +8CY plan-1 H113 0.020 +8CY plan-1 H114 0.020 +8CY plan-1 H115 0.020 +8CY plan-2 C16 0.020 +8CY plan-2 C17 0.020 +8CY plan-2 C18 0.020 +8CY plan-2 C19 0.020 +8CY plan-2 C20 0.020 +8CY plan-2 C24 0.020 +8CY plan-2 H116 0.020 +8CY plan-2 H117 0.020 +8CY plan-2 H119 0.020 +8CY plan-2 H120 0.020 +8CY plan-3 C31 0.020 +8CY plan-3 C32 0.020 +8CY plan-3 O1 0.020 +8CY plan-3 O67 0.020 +8CY plan-4 C1 0.020 +8CY plan-4 C50 0.020 +8CY plan-4 C51 0.020 +8CY plan-4 C52 0.020 +8CY plan-5 C50 0.020 +8CY plan-5 C51 0.020 +8CY plan-5 C63 0.020 +8CY plan-5 N33 0.020 +8CY plan-6 C51 0.020 +8CY plan-6 C63 0.020 +8CY plan-6 O64 0.020 +8CY plan-6 O65 0.020 +8CY plan-7 C34 0.020 +8CY plan-7 C51 0.020 +8CY plan-7 H20 0.020 +8CY plan-7 N33 0.020 +8CY plan-8 C27 0.020 +8CY plan-8 C31 0.020 +8CY plan-8 H21 0.020 +8CY plan-8 N30 0.020 +8CY plan-9 C26 0.020 +8CY plan-9 C27 0.020 +8CY plan-9 N30 0.020 +8CY plan-9 O29 0.020 +8CY plan-10 C18 0.020 +8CY plan-10 C24 0.020 +8CY plan-10 C25 0.020 +8CY plan-10 O28 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8CY ring-1 C1 NO +8CY ring-1 C34 NO +8CY ring-1 S49 NO +8CY ring-1 C50 NO +8CY ring-1 C51 NO +8CY ring-1 N33 NO +8CY ring-2 C11 YES +8CY ring-2 C12 YES +8CY ring-2 C13 YES +8CY ring-2 C14 YES +8CY ring-2 C15 YES +8CY ring-3 C16 YES +8CY ring-3 C17 YES +8CY ring-3 C18 YES +8CY ring-3 C20 YES +8CY ring-3 C19 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8CY acedrg 311 'dictionary generator' +8CY 'acedrg_database' 12 'data source' +8CY rdkit 2019.09.1 'Chemoinformatics tool' +8CY servalcat 0.4.93 'optimization tool' +8CY metalCoord 0.1.63 'metal coordination analysis' diff --git a/8/8JU.cif b/8/8JU.cif new file mode 100644 index 000000000..4b58cbde5 --- /dev/null +++ b/8/8JU.cif @@ -0,0 +1,81 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +8JU 8JU "FE4-S4-O CLUSTER" NON-POLYMER 5 0 . + +data_comp_8JU +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +8JU S2 S2 S S -2.00 87.605 -7.069 -9.083 +8JU FE2 FE2 FE FE 0.00 89.880 -7.539 -8.981 +8JU FE3 FE3 FE FE 0.00 88.193 -7.663 -6.959 +8JU S3 S3 S S -2.00 90.399 -8.187 -6.809 +8JU FE1 FE1 FE FE 0.00 87.270 -5.308 -7.674 +8JU S4 S4 S S -2.00 87.721 -5.948 -5.533 +8JU S1 S1 S S -2.00 88.644 -3.598 -8.259 +8JU FE4 FE4 FE FE 0.00 90.734 -4.618 -8.112 +8JU O O O O -2.00 90.869 -5.980 -9.430 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +8JU S2 FE2 SING 2.33 0.06 2.33 0.06 +8JU S2 FE3 SING 2.28 0.04 2.28 0.04 +8JU S2 FE1 SING 2.28 0.04 2.28 0.04 +8JU FE2 S3 SING 2.33 0.06 2.33 0.06 +8JU FE2 O SING 1.9 0.1 1.9 0.1 +8JU FE3 S3 SING 2.27 0.04 2.27 0.04 +8JU FE3 S4 SING 2.28 0.04 2.28 0.04 +8JU FE1 S4 SING 2.28 0.04 2.28 0.04 +8JU FE1 S1 SING 2.27 0.04 2.27 0.04 +8JU S1 FE4 SING 2.33 0.06 2.33 0.06 +8JU FE4 O SING 1.9 0.1 1.9 0.1 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8JU acedrg 311 'dictionary generator' +8JU 'acedrg_database' 12 'data source' +8JU rdkit 2019.09.1 'Chemoinformatics tool' +8JU metalCoord 0.1.63 'metal coordination analysis' +8JU servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +8JU S2 FE1 S1 109.5 7.61 +8JU S2 FE1 S4 109.5 7.61 +8JU S1 FE1 S4 109.5 7.61 +8JU S2 FE2 O 109.47 5.0 +8JU S2 FE2 S3 109.47 5.0 +8JU O FE2 S3 109.47 5.0 +8JU S2 FE3 S3 109.5 7.61 +8JU S2 FE3 S4 109.5 7.61 +8JU S3 FE3 S4 109.5 7.61 +8JU O FE4 S1 109.47 5.0 diff --git a/8/8M0.cif b/8/8M0.cif index 90f36c9fb..129aecabc 100644 --- a/8/8M0.cif +++ b/8/8M0.cif @@ -7,54 +7,55 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8M0 8M0 'Octamolybdate [Mo(VI)8O28]8- ' NON-POLYMER 36 36 . +8M0 8M0 "bis(mu4-oxo)-tetrakis(mu3-oxo)-hexakis(mu2-oxo)-hexadecaoxo-octamolybdenum (VI)" NON-POLYMER 28 0 . data_comp_8M0 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8M0 O1 O O 0.5 48.772 25.440 26.890 -8M0 MO1 MO MO 0.000 49.079 25.505 25.057 -8M0 O2 O O 0.500 48.683 27.229 24.582 -8M0 MO2 MO MO 0.000 47.042 24.400 22.703 -8M0 O3 O O2 0.000 51.007 25.565 24.907 -8M0 MO3 MO MO 0.000 51.868 23.868 25.582 -8M0 O4 O O 0.000 49.931 23.368 24.998 -8M0 MO4 MO MO 0.000 49.958 22.598 23.277 -8M0 O5 O O 0.000 49.232 24.814 23.091 -8M0 MO5 MO MO 0.000 47.736 23.810 18.817 -8M0 O6 O O 0.500 46.379 25.974 22.415 -8M0 MO6 MO MO 0.000 52.641 23.540 21.705 -8M0 O7 O O2 0.000 48.067 22.513 23.005 -8M0 MO7 MO MO 0.000 50.688 22.460 19.268 -8M0 O8 O O 0.500 45.653 23.367 22.541 -8M0 MO8 MO MO 0.000 49.740 25.235 21.109 -8M0 O9 O O 0.000 53.533 24.776 25.415 -8M0 O10 O O 0.000 51.756 24.273 27.401 -8M0 O11 O O 0.000 50.483 22.972 21.358 -8M0 O12 O O -1.000 50.621 20.930 23.548 -8M0 O13 O O 0.000 46.137 23.079 19.007 -8M0 O14 O O2 0.000 48.724 22.297 19.450 -8M0 O15 O O -1.000 47.242 25.709 18.841 -8M0 O16 O O 0.000 49.780 24.459 19.357 -8M0 O17 O O2 0.000 52.421 23.350 19.724 -8M0 O18 O O 0.500 54.096 24.580 21.918 -8M0 O19 O O 0.500 53.256 21.800 21.939 -8M0 O20 O O2 0.000 51.575 25.467 21.510 -8M0 O21 O O 0.500 50.934 20.800 19.908 -8M0 O22 O O -1.000 49.051 26.818 20.800 -8M0 O23 O O 0.500 51.037 22.567 17.427 -8M0 O24 O O2 0.000 47.422 24.604 24.595 -8M0 O25 O O 0.000 48.006 23.991 20.969 -8M0 O26 O O 0.000 51.716 23.883 23.429 -8M0 O27 O O -1.000 52.495 22.237 25.822 -8M0 O28 O O 0.000 48.095 23.848 17.041 +8M0 O1 O1 O O -2.00 48.857 25.197 26.164 +8M0 MO1 MO1 MO MO 0.00 49.329 24.939 24.552 +8M0 O2 O2 O O -1 49.185 26.628 24.417 +8M0 MO2 MO2 MO MO 0.00 47.820 24.376 22.732 +8M0 O3 O3 O O -2.00 50.917 25.464 24.860 +8M0 MO3 MO3 MO MO 0.00 51.434 23.852 25.009 +8M0 O4 O4 O O -2.00 49.824 23.336 24.829 +8M0 MO4 MO4 MO MO 0.00 49.933 23.303 23.132 +8M0 O5 O5 O O -2.00 49.431 24.903 22.855 +8M0 MO5 MO5 MO MO 0.00 48.246 23.966 19.407 +8M0 O6 O6 O O -1 46.963 25.827 22.506 +8M0 MO6 MO6 MO MO 0.00 51.861 23.523 21.673 +8M0 O7 O7 O O -2.00 48.319 22.779 23.036 +8M0 MO7 MO7 MO MO 0.00 50.401 22.939 19.803 +8M0 O8 O8 O O -2.00 46.358 23.513 22.642 +8M0 MO8 MO8 MO MO 0.00 49.746 24.566 21.219 +8M0 O9 O9 O O -2.00 52.944 24.617 24.858 +8M0 O10 O10 O O -2.00 51.512 23.859 26.708 +8M0 O11 O11 O O -2.00 50.262 22.971 21.498 +8M0 O12 O12 O O -1 50.071 21.615 23.278 +8M0 O13 O13 O O -2.00 46.719 23.255 19.637 +8M0 O14 O14 O O -2.00 48.829 22.371 19.491 +8M0 O15 O15 O O -1 47.542 25.451 18.971 +8M0 O16 O16 O O -2.00 49.849 24.522 19.522 +8M0 O17 O17 O O -2.00 52.071 23.167 20.024 +8M0 O18 O18 O O -2.00 53.308 24.408 21.782 +8M0 O19 O19 O O -1 52.740 22.086 21.906 +8M0 O20 O20 O O -2.00 51.345 25.118 21.391 +8M0 O21 O21 O O -1 50.600 21.254 19.919 +8M0 O22 O22 O O -1 49.597 26.251 21.054 +8M0 O23 O23 O O -2.00 50.898 22.721 18.192 +8M0 O24 O24 O O -2.00 47.648 24.754 24.380 +8M0 O25 O25 O O -2.00 48.067 24.363 21.050 +8M0 O26 O26 O O -2.00 51.606 23.506 23.354 +8M0 O27 O27 O O -1 52.273 22.387 25.218 +8M0 O28 O28 O O -2.00 48.117 23.821 17.718 loop_ _chem_comp_bond.comp_id @@ -65,54 +66,65 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8M0 MO1 O1 DOUB 1.857 0.020 1.857 0.020 -8M0 O2 MO1 SING 1.857 0.020 1.857 0.020 -8M0 MO2 O7 SING 1.857 0.020 1.857 0.020 -8M0 MO2 O24 SING 1.857 0.020 1.857 0.020 -8M0 O3 MO1 SING 1.857 0.020 1.857 0.020 -8M0 O3 MO3 SING 1.857 0.020 1.857 0.020 -8M0 MO3 O27 SING 1.857 0.020 1.857 0.020 -8M0 MO3 O10 DOUB 1.857 0.020 1.857 0.020 -8M0 O4 MO3 SING 1.857 0.020 1.857 0.020 -8M0 MO4 O4 SING 1.857 0.020 1.857 0.020 -8M0 MO4 O12 SING 1.857 0.020 1.857 0.020 -8M0 O5 MO1 SING 1.857 0.020 1.857 0.020 -8M0 MO5 O15 SING 1.857 0.020 1.857 0.020 -8M0 MO5 O13 DOUB 1.857 0.020 1.857 0.020 -8M0 MO5 O14 SING 1.857 0.020 1.857 0.020 -8M0 O6 MO2 SING 1.857 0.020 1.857 0.020 -8M0 MO6 O18 DOUB 1.857 0.020 1.857 0.020 -8M0 MO6 O19 SING 1.857 0.020 1.857 0.020 -8M0 MO6 O26 SING 1.857 0.020 1.857 0.020 -8M0 O7 MO4 SING 1.857 0.020 1.857 0.020 -8M0 MO7 O16 SING 1.857 0.020 1.857 0.020 -8M0 MO7 O14 SING 1.857 0.020 1.857 0.020 -8M0 MO7 O17 SING 1.857 0.020 1.857 0.020 -8M0 MO7 O21 SING 1.857 0.020 1.857 0.020 -8M0 MO7 O11 SING 1.857 0.020 1.857 0.020 -8M0 O8 MO2 DOUB 1.857 0.020 1.857 0.020 -8M0 MO8 O5 SING 1.857 0.020 1.857 0.020 -8M0 MO8 O20 SING 1.857 0.020 1.857 0.020 -8M0 O9 MO3 DOUB 1.857 0.020 1.857 0.020 -8M0 O11 MO4 SING 1.857 0.020 1.857 0.020 -8M0 O16 MO8 SING 1.857 0.020 1.857 0.020 -8M0 O17 MO6 SING 1.857 0.020 1.857 0.020 -8M0 O20 MO6 SING 1.857 0.020 1.857 0.020 -8M0 O22 MO8 SING 1.857 0.020 1.857 0.020 -8M0 O23 MO7 DOUB 1.857 0.020 1.857 0.020 -8M0 O24 MO1 SING 1.857 0.020 1.857 0.020 -8M0 O25 MO2 SING 1.857 0.020 1.857 0.020 -8M0 O25 MO8 SING 1.857 0.020 1.857 0.020 -8M0 O26 MO3 SING 1.857 0.020 1.857 0.020 -8M0 O28 MO5 DOUB 1.857 0.020 1.857 0.020 -8M0 MO5 O25 SING 1.857 0.020 1.857 0.020 -8M0 MO4 O26 SING 1.857 0.020 1.857 0.020 -8M0 MO1 O4 SING 1.857 0.020 1.857 0.020 -8M0 MO8 O11 SING 1.857 0.020 1.857 0.020 -8M0 MO6 O11 SING 1.857 0.020 1.857 0.020 -8M0 O5 MO2 SING 1.857 0.020 1.857 0.020 -8M0 O5 MO4 SING 1.857 0.020 1.857 0.020 -8M0 MO5 O16 SING 1.857 0.020 1.857 0.020 +8M0 MO1 O1 DOUB 1.7 0.02 1.7 0.02 +8M0 O2 MO1 SING 1.7 0.02 1.7 0.02 +8M0 MO2 O7 SING 1.7 0.02 1.7 0.02 +8M0 MO2 O24 SING 1.7 0.02 1.7 0.02 +8M0 O3 MO1 SING 1.7 0.02 1.7 0.02 +8M0 O3 MO3 SING 1.7 0.02 1.7 0.02 +8M0 MO3 O27 SING 1.7 0.02 1.7 0.02 +8M0 MO3 O10 DOUB 1.7 0.02 1.7 0.02 +8M0 O4 MO3 SING 1.7 0.02 1.7 0.02 +8M0 MO4 O4 SING 1.7 0.02 1.7 0.02 +8M0 MO4 O12 SING 1.7 0.02 1.7 0.02 +8M0 O5 MO1 SING 1.7 0.02 1.7 0.02 +8M0 MO5 O15 SING 1.7 0.02 1.7 0.02 +8M0 MO5 O13 DOUB 1.7 0.02 1.7 0.02 +8M0 MO5 O14 SING 1.7 0.02 1.7 0.02 +8M0 O6 MO2 SING 1.7 0.02 1.7 0.02 +8M0 MO6 O18 DOUB 1.7 0.02 1.7 0.02 +8M0 MO6 O19 SING 1.7 0.02 1.7 0.02 +8M0 MO6 O26 SING 1.7 0.02 1.7 0.02 +8M0 O7 MO4 SING 1.7 0.02 1.7 0.02 +8M0 MO7 O16 SING 1.7 0.02 1.7 0.02 +8M0 MO7 O14 SING 1.7 0.02 1.7 0.02 +8M0 MO7 O17 SING 1.7 0.02 1.7 0.02 +8M0 MO7 O21 SING 1.7 0.02 1.7 0.02 +8M0 MO7 O11 SING 1.7 0.02 1.7 0.02 +8M0 O8 MO2 DOUB 1.7 0.02 1.7 0.02 +8M0 MO8 O5 SING 1.7 0.02 1.7 0.02 +8M0 MO8 O20 SING 1.7 0.02 1.7 0.02 +8M0 O9 MO3 DOUB 1.7 0.02 1.7 0.02 +8M0 O11 MO4 SING 1.7 0.02 1.7 0.02 +8M0 O16 MO8 SING 1.7 0.02 1.7 0.02 +8M0 O17 MO6 SING 1.7 0.02 1.7 0.02 +8M0 O20 MO6 SING 1.7 0.02 1.7 0.02 +8M0 O22 MO8 SING 1.7 0.02 1.7 0.02 +8M0 O23 MO7 DOUB 1.7 0.02 1.7 0.02 +8M0 O24 MO1 SING 1.7 0.02 1.7 0.02 +8M0 O25 MO2 SING 1.7 0.02 1.7 0.02 +8M0 O25 MO8 SING 1.7 0.02 1.7 0.02 +8M0 O26 MO3 SING 1.7 0.02 1.7 0.02 +8M0 O28 MO5 DOUB 1.7 0.02 1.7 0.02 +8M0 MO5 O25 SING 1.7 0.02 1.7 0.02 +8M0 MO4 O26 SING 1.7 0.02 1.7 0.02 +8M0 MO1 O4 SING 1.7 0.02 1.7 0.02 +8M0 MO8 O11 SING 1.7 0.02 1.7 0.02 +8M0 MO6 O11 SING 1.7 0.02 1.7 0.02 +8M0 O5 MO2 SING 1.7 0.02 1.7 0.02 +8M0 O5 MO4 SING 1.7 0.02 1.7 0.02 +8M0 MO5 O16 SING 1.7 0.02 1.7 0.02 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8M0 acedrg 311 'dictionary generator' +8M0 'acedrg_database' 12 'data source' +8M0 rdkit 2019.09.1 'Chemoinformatics tool' +8M0 metalCoord 0.1.63 'metal coordination analysis' +8M0 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -121,355 +133,123 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8M0 O1 MO1 O2 90.000 3.00 -8M0 O1 MO1 O2 180.000 3.00 -8M0 O1 MO1 O3 90.000 3.00 -8M0 O1 MO1 O3 180.000 3.00 -8M0 O1 MO1 O5 90.000 3.00 -8M0 O1 MO1 O5 180.000 3.00 -8M0 O1 MO1 O24 90.000 3.00 -8M0 O1 MO1 O24 180.000 3.00 -8M0 O1 MO1 O4 90.000 3.00 -8M0 O1 MO1 O4 180.000 3.00 -8M0 O2 MO1 O3 90.000 3.00 -8M0 O2 MO1 O3 180.000 3.00 -8M0 O2 MO1 O5 90.000 3.00 -8M0 O2 MO1 O5 180.000 3.00 -8M0 O2 MO1 O24 90.000 3.00 -8M0 O2 MO1 O24 180.000 3.00 -8M0 O2 MO1 O4 90.000 3.00 -8M0 O2 MO1 O4 180.000 3.00 -8M0 O3 MO1 O5 90.000 3.00 -8M0 O3 MO1 O5 180.000 3.00 -8M0 O3 MO1 O24 90.000 3.00 -8M0 O3 MO1 O24 180.000 3.00 -8M0 O3 MO1 O4 90.000 3.00 -8M0 O3 MO1 O4 180.000 3.00 -8M0 O5 MO1 O24 90.000 3.00 -8M0 O5 MO1 O24 180.000 3.00 -8M0 O5 MO1 O4 90.000 3.00 -8M0 O5 MO1 O4 180.000 3.00 -8M0 O24 MO1 O4 90.000 3.00 -8M0 O24 MO1 O4 180.000 3.00 -8M0 O7 MO2 O24 90.000 3.00 -8M0 O7 MO2 O24 180.000 3.00 -8M0 O7 MO2 O6 90.000 3.00 -8M0 O7 MO2 O6 180.000 3.00 -8M0 O7 MO2 O8 90.000 3.00 -8M0 O7 MO2 O8 180.000 3.00 -8M0 O7 MO2 O25 90.000 3.00 -8M0 O7 MO2 O25 180.000 3.00 -8M0 O7 MO2 O5 90.000 3.00 -8M0 O7 MO2 O5 180.000 3.00 -8M0 O24 MO2 O6 90.000 3.00 -8M0 O24 MO2 O6 180.000 3.00 -8M0 O24 MO2 O8 90.000 3.00 -8M0 O24 MO2 O8 180.000 3.00 -8M0 O24 MO2 O25 90.000 3.00 -8M0 O24 MO2 O25 180.000 3.00 -8M0 O24 MO2 O5 90.000 3.00 -8M0 O24 MO2 O5 180.000 3.00 -8M0 O6 MO2 O8 90.000 3.00 -8M0 O6 MO2 O8 180.000 3.00 -8M0 O6 MO2 O25 90.000 3.00 -8M0 O6 MO2 O25 180.000 3.00 -8M0 O6 MO2 O5 90.000 3.00 -8M0 O6 MO2 O5 180.000 3.00 -8M0 O8 MO2 O25 90.000 3.00 -8M0 O8 MO2 O25 180.000 3.00 -8M0 O8 MO2 O5 90.000 3.00 -8M0 O8 MO2 O5 180.000 3.00 -8M0 O25 MO2 O5 90.000 3.00 -8M0 O25 MO2 O5 180.000 3.00 -8M0 MO1 O3 MO3 112.500 3.00 -8M0 O3 MO3 O27 90.000 3.00 -8M0 O3 MO3 O27 180.000 3.00 -8M0 O3 MO3 O10 90.000 3.00 -8M0 O3 MO3 O10 180.000 3.00 -8M0 O3 MO3 O4 90.000 3.00 -8M0 O3 MO3 O4 180.000 3.00 -8M0 O3 MO3 O9 90.000 3.00 -8M0 O3 MO3 O9 180.000 3.00 -8M0 O3 MO3 O26 90.000 3.00 -8M0 O3 MO3 O26 180.000 3.00 -8M0 O27 MO3 O10 90.000 3.00 -8M0 O27 MO3 O10 180.000 3.00 -8M0 O27 MO3 O4 90.000 3.00 -8M0 O27 MO3 O4 180.000 3.00 -8M0 O27 MO3 O9 90.000 3.00 -8M0 O27 MO3 O9 180.000 3.00 -8M0 O27 MO3 O26 90.000 3.00 -8M0 O27 MO3 O26 180.000 3.00 -8M0 O10 MO3 O4 90.000 3.00 -8M0 O10 MO3 O4 180.000 3.00 -8M0 O10 MO3 O9 90.000 3.00 -8M0 O10 MO3 O9 180.000 3.00 -8M0 O10 MO3 O26 90.000 3.00 -8M0 O10 MO3 O26 180.000 3.00 -8M0 O4 MO3 O9 90.000 3.00 -8M0 O4 MO3 O9 180.000 3.00 -8M0 O4 MO3 O26 90.000 3.00 -8M0 O4 MO3 O26 180.000 3.00 -8M0 O9 MO3 O26 90.000 3.00 -8M0 O9 MO3 O26 180.000 3.00 -8M0 MO3 O4 MO4 82.500 2.55 -8M0 MO3 O4 MO1 82.500 2.55 -8M0 MO4 O MO1 105.000 2.55 -8M0 O4 MO4 O12 90.000 3.00 -8M0 O4 MO4 O12 180.000 3.00 -8M0 O4 MO4 O7 90.000 3.00 -8M0 O4 MO4 O7 180.000 3.00 -8M0 O4 MO4 O11 90.000 3.00 -8M0 O4 MO4 O11 180.000 3.00 -8M0 O4 MO4 O26 90.000 3.00 -8M0 O4 MO4 O26 180.000 3.00 -8M0 O4 MO4 O5 90.000 3.00 -8M0 O4 MO4 O5 180.000 3.00 -8M0 O12 MO4 O7 90.000 3.00 -8M0 O12 MO4 O7 180.000 3.00 -8M0 O12 MO4 O11 90.000 3.00 -8M0 O12 MO4 O11 180.000 3.00 -8M0 O12 MO4 O26 90.000 3.00 -8M0 O12 MO4 O26 180.000 3.00 -8M0 O12 MO4 O5 90.000 3.00 -8M0 O12 MO4 O5 180.000 3.00 -8M0 O7 MO4 O11 90.000 3.00 -8M0 O7 MO4 O11 180.000 3.00 -8M0 O7 MO4 O26 90.000 3.00 -8M0 O7 MO4 O26 180.000 3.00 -8M0 O7 MO4 O5 90.000 3.00 -8M0 O7 MO4 O5 180.000 3.00 -8M0 O11 MO4 O26 90.000 3.00 -8M0 O11 MO4 O26 180.000 3.00 -8M0 O11 MO4 O5 90.000 3.00 -8M0 O11 MO4 O5 180.000 3.00 -8M0 O26 MO4 O5 90.000 3.00 -8M0 O26 MO4 O5 180.000 3.00 -8M0 MO1 O5 MO8 94.902 3.00 -8M0 MO1 O5 MO2 82.500 3.00 -8M0 MO1 O5 MO4 105.000 3.00 -8M0 MO8 O5 MO2 82.500 3.00 -8M0 MO8 O5 MO4 105.000 3.00 -8M0 MO2 O5 MO4 82.500 3.00 -8M0 O15 MO5 O13 90.000 3.00 -8M0 O15 MO5 O13 180.000 3.00 -8M0 O15 MO5 O14 90.000 3.00 -8M0 O15 MO5 O14 180.000 3.00 -8M0 O15 MO5 O28 90.000 3.00 -8M0 O15 MO5 O28 180.000 3.00 -8M0 O15 MO5 O25 90.000 3.00 -8M0 O15 MO5 O25 180.000 3.00 -8M0 O15 MO5 O16 90.000 3.00 -8M0 O15 MO5 O16 180.000 3.00 -8M0 O13 MO5 O14 90.000 3.00 -8M0 O13 MO5 O14 180.000 3.00 -8M0 O13 MO5 O28 90.000 3.00 -8M0 O13 MO5 O28 180.000 3.00 -8M0 O13 MO5 O25 90.000 3.00 -8M0 O13 MO5 O25 180.000 3.00 -8M0 O13 MO5 O16 90.000 3.00 -8M0 O13 MO5 O16 180.000 3.00 -8M0 O14 MO5 O28 90.000 3.00 -8M0 O14 MO5 O28 180.000 3.00 -8M0 O14 MO5 O25 90.000 3.00 -8M0 O14 MO5 O25 180.000 3.00 -8M0 O14 MO5 O16 90.000 3.00 -8M0 O14 MO5 O16 180.000 3.00 -8M0 O28 MO5 O25 90.000 3.00 -8M0 O28 MO5 O25 180.000 3.00 -8M0 O28 MO5 O16 90.000 3.00 -8M0 O28 MO5 O16 180.000 3.00 -8M0 O25 MO5 O16 90.000 3.00 -8M0 O25 MO5 O16 180.000 3.00 -8M0 O18 MO6 O19 90.000 3.00 -8M0 O18 MO6 O19 180.000 3.00 -8M0 O18 MO6 O26 90.000 3.00 -8M0 O18 MO6 O26 180.000 3.00 -8M0 O18 MO6 O17 90.000 3.00 -8M0 O18 MO6 O17 180.000 3.00 -8M0 O18 MO6 O20 90.000 3.00 -8M0 O18 MO6 O20 180.000 3.00 -8M0 O18 MO6 O11 90.000 3.00 -8M0 O18 MO6 O11 180.000 3.00 -8M0 O19 MO6 O26 90.000 3.00 -8M0 O19 MO6 O26 180.000 3.00 -8M0 O19 MO6 O17 90.000 3.00 -8M0 O19 MO6 O17 180.000 3.00 -8M0 O19 MO6 O20 90.000 3.00 -8M0 O19 MO6 O20 180.000 3.00 -8M0 O19 MO6 O11 90.000 3.00 -8M0 O19 MO6 O11 180.000 3.00 -8M0 O26 MO6 O17 90.000 3.00 -8M0 O26 MO6 O17 180.000 3.00 -8M0 O26 MO6 O20 90.000 3.00 -8M0 O26 MO6 O20 180.000 3.00 -8M0 O26 MO6 O11 90.000 3.00 -8M0 O26 MO6 O11 180.000 3.00 -8M0 O17 MO6 O20 90.000 3.00 -8M0 O17 MO6 O20 180.000 3.00 -8M0 O17 MO6 O11 90.000 3.00 -8M0 O17 MO6 O11 180.000 3.00 -8M0 O20 MO6 O11 90.000 3.00 -8M0 O20 MO6 O11 180.000 3.00 -8M0 MO2 O7 MO4 112.500 3.00 -8M0 O16 MO7 O14 90.000 3.00 -8M0 O16 MO7 O14 180.000 3.00 -8M0 O16 MO7 O17 90.000 3.00 -8M0 O16 MO7 O17 180.000 3.00 -8M0 O16 MO7 O21 90.000 3.00 -8M0 O16 MO7 O21 180.000 3.00 -8M0 O16 MO7 O11 90.000 3.00 -8M0 O16 MO7 O11 180.000 3.00 -8M0 O16 MO7 O23 90.000 3.00 -8M0 O16 MO7 O23 180.000 3.00 -8M0 O14 MO7 O17 90.000 3.00 -8M0 O14 MO7 O17 180.000 3.00 -8M0 O14 MO7 O21 90.000 3.00 -8M0 O14 MO7 O21 180.000 3.00 -8M0 O14 MO7 O11 90.000 3.00 -8M0 O14 MO7 O11 180.000 3.00 -8M0 O14 MO7 O23 90.000 3.00 -8M0 O14 MO7 O23 180.000 3.00 -8M0 O17 MO7 O21 90.000 3.00 -8M0 O17 MO7 O21 180.000 3.00 -8M0 O17 MO7 O11 90.000 3.00 -8M0 O17 MO7 O11 180.000 3.00 -8M0 O17 MO7 O23 90.000 3.00 -8M0 O17 MO7 O23 180.000 3.00 -8M0 O21 MO7 O11 90.000 3.00 -8M0 O21 MO7 O11 180.000 3.00 -8M0 O21 MO7 O23 90.000 3.00 -8M0 O21 MO7 O23 180.000 3.00 -8M0 O11 MO7 O23 90.000 3.00 -8M0 O11 MO7 O23 180.000 3.00 -8M0 O5 MO8 O20 90.000 3.00 -8M0 O5 MO8 O20 180.000 3.00 -8M0 O5 MO8 O16 90.000 3.00 -8M0 O5 MO8 O16 180.000 3.00 -8M0 O5 MO8 O22 90.000 3.00 -8M0 O5 MO8 O22 180.000 3.00 -8M0 O5 MO8 O25 90.000 3.00 -8M0 O5 MO8 O25 180.000 3.00 -8M0 O5 MO8 O11 90.000 3.00 -8M0 O5 MO8 O11 180.000 3.00 -8M0 O20 MO8 O16 90.000 3.00 -8M0 O20 MO8 O16 180.000 3.00 -8M0 O20 MO8 O22 90.000 3.00 -8M0 O20 MO8 O22 180.000 3.00 -8M0 O20 MO8 O25 90.000 3.00 -8M0 O20 MO8 O25 180.000 3.00 -8M0 O20 MO8 O11 90.000 3.00 -8M0 O20 MO8 O11 180.000 3.00 -8M0 O16 MO8 O22 90.000 3.00 -8M0 O16 MO8 O22 180.000 3.00 -8M0 O16 MO8 O25 90.000 3.00 -8M0 O16 MO8 O25 180.000 3.00 -8M0 O16 MO8 O11 90.000 3.00 -8M0 O16 MO8 O11 180.000 3.00 -8M0 O22 MO8 O25 90.000 3.00 -8M0 O22 MO8 O25 180.000 3.00 -8M0 O22 MO8 O11 90.000 3.00 -8M0 O22 MO8 O11 180.000 3.00 -8M0 O25 MO8 O11 90.000 3.00 -8M0 O25 MO8 O11 180.000 3.00 -8M0 MO7 O11 MO4 94.902 3.00 -8M0 MO7 O11 MO8 105.000 3.00 -8M0 MO7 O11 MO6 82.500 3.00 -8M0 MO4 O11 MO8 105.000 3.00 -8M0 MO4 O11 MO6 82.500 3.00 -8M0 MO8 O11 MO6 82.500 3.00 -8M0 MO5 O14 MO7 112.500 3.00 -8M0 MO7 O16 MO8 105.000 2.55 -8M0 MO7 O16 MO5 82.500 2.55 -8M0 MO8 O16 MO5 82.500 2.55 -8M0 MO7 O17 MO6 112.500 3.00 -8M0 MO8 O20 MO6 112.500 3.00 -8M0 MO2 O24 MO1 112.500 3.00 -8M0 MO2 O25 MO8 112.500 2.55 -8M0 MO2 O25 MO5 111.207 2.55 -8M0 MO8 O25 MO5 112.500 2.55 -8M0 MO6 O26 MO3 111.207 2.55 -8M0 MO6 O26 MO4 112.500 2.55 -8M0 MO3 O26 MO4 112.500 2.55 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -8M0 other_tor_1 O1 MO1 O24 MO2 90.000 10.00 1 -8M0 other_tor_2 O7 MO2 O24 MO1 0.000 10.00 1 -8M0 other_tor_3 O24 MO2 O7 MO4 0.000 10.00 1 -8M0 other_tor_4 O4 MO4 O7 MO2 0.000 10.00 1 -8M0 other_tor_5 O12 MO4 O4 MO3 180.000 10.00 1 -8M0 other_tor_6 O1 MO1 O5 MO8 180.000 10.00 1 -8M0 other_tor_7 O7 MO2 O5 MO1 180.000 10.00 1 -8M0 other_tor_8 O7 MO2 O24 MO1 0.000 10.00 1 -8M0 other_tor_9 O1 MO1 O3 MO3 90.000 10.00 1 -8M0 other_tor_10 O27 MO3 O3 MO1 90.000 10.00 1 -8M0 other_tor_11 O3 MO3 O26 MO6 180.000 10.00 1 -8M0 other_tor_12 O4 MO4 O26 MO6 180.000 10.00 1 -8M0 other_tor_13 O4 MO4 O5 MO1 180.000 10.00 1 -8M0 other_tor_14 O1 MO1 O3 MO3 90.000 10.00 1 -8M0 other_tor_15 O27 MO3 O3 MO1 90.000 10.00 1 -8M0 other_tor_16 O3 MO3 O4 MO4 180.000 10.00 1 -8M0 other_tor_17 O1 MO1 O5 MO8 180.000 10.00 1 -8M0 other_tor_18 O4 MO4 O5 MO1 180.000 10.00 1 -8M0 other_tor_19 O12 MO4 O4 MO3 180.000 10.00 1 -8M0 other_tor_20 O24 MO2 O7 MO4 0.000 10.00 1 -8M0 other_tor_21 O4 MO4 O7 MO2 0.000 10.00 1 -8M0 other_tor_22 O4 MO4 O11 MO7 180.000 10.00 1 -8M0 other_tor_23 O5 MO8 O11 MO7 180.000 10.00 1 -8M0 other_tor_24 O5 MO8 O25 MO2 180.000 10.00 1 -8M0 other_tor_25 O24 MO2 O7 MO4 0.000 10.00 1 -8M0 other_tor_26 O4 MO4 O7 MO2 0.000 10.00 1 -8M0 other_tor_27 O4 MO4 O5 MO1 180.000 10.00 1 -8M0 other_tor_28 O7 MO2 O25 MO8 180.000 10.00 1 -8M0 other_tor_29 O5 MO8 O25 MO2 180.000 10.00 1 -8M0 other_tor_30 O20 MO8 O5 MO1 180.000 10.00 1 -8M0 other_tor_31 O3 MO3 O4 MO4 180.000 10.00 1 -8M0 other_tor_32 O12 MO4 O4 MO3 180.000 10.00 1 -8M0 other_tor_33 O4 MO4 O26 MO6 180.000 10.00 1 -8M0 other_tor_34 O4 MO4 O26 MO6 180.000 10.00 1 -8M0 other_tor_35 O18 MO6 O26 MO3 180.000 10.00 1 -8M0 other_tor_36 O18 MO6 O20 MO8 90.000 10.00 1 -8M0 other_tor_37 O5 MO8 O20 MO6 0.000 10.00 1 -8M0 other_tor_38 O20 MO8 O5 MO1 180.000 10.00 1 -8M0 other_tor_39 O4 MO4 O11 MO7 180.000 10.00 1 -8M0 other_tor_40 O18 MO6 O11 MO7 180.000 10.00 1 -8M0 other_tor_41 O18 MO6 O26 MO3 180.000 10.00 1 -8M0 other_tor_42 O4 MO4 O11 MO7 180.000 10.00 1 -8M0 other_tor_43 O5 MO8 O11 MO7 180.000 10.00 1 -8M0 other_tor_44 O20 MO8 O5 MO1 180.000 10.00 1 -8M0 other_tor_45 O15 MO5 O14 MO7 90.000 10.00 1 -8M0 other_tor_46 O16 MO7 O14 MO5 0.000 10.00 1 -8M0 other_tor_47 O16 MO7 O11 MO4 180.000 10.00 1 -8M0 other_tor_48 O5 MO8 O11 MO7 180.000 10.00 1 -8M0 other_tor_49 O5 MO8 O25 MO2 180.000 10.00 1 -8M0 other_tor_50 O15 MO5 O14 MO7 90.000 10.00 1 -8M0 other_tor_51 O16 MO7 O14 MO5 0.000 10.00 1 -8M0 other_tor_52 O14 MO7 O16 MO8 180.000 10.00 1 -8M0 other_tor_53 O15 MO5 O25 MO2 180.000 10.00 1 -8M0 other_tor_54 O5 MO8 O25 MO2 180.000 10.00 1 -8M0 other_tor_55 O5 MO8 O16 MO7 180.000 10.00 1 -8M0 other_tor_56 O18 MO6 O17 MO7 90.000 10.00 1 -8M0 other_tor_57 O16 MO7 O17 MO6 0.000 10.00 1 -8M0 other_tor_58 O14 MO7 O16 MO8 180.000 10.00 1 -8M0 other_tor_59 O5 MO8 O16 MO7 180.000 10.00 1 -8M0 other_tor_60 O5 MO8 O20 MO6 0.000 10.00 1 -8M0 other_tor_61 O18 MO6 O17 MO7 90.000 10.00 1 -8M0 other_tor_62 O16 MO7 O17 MO6 0.000 10.00 1 -8M0 other_tor_63 O16 MO7 O11 MO4 180.000 10.00 1 -8M0 other_tor_64 O18 MO6 O20 MO8 90.000 10.00 1 -8M0 other_tor_65 O5 MO8 O20 MO6 0.000 10.00 1 -8M0 other_tor_66 O5 MO8 O11 MO7 180.000 10.00 1 -8M0 other_tor_67 O14 MO7 O16 MO8 180.000 10.00 1 -8M0 other_tor_68 O5 MO8 O16 MO7 180.000 10.00 1 -8M0 other_tor_69 O5 MO8 O11 MO7 180.000 10.00 1 -8M0 other_tor_70 O1 MO1 O4 MO3 180.000 10.00 1 -8M0 other_tor_71 O15 MO5 O16 MO7 180.000 10.00 1 +8M0 O1 MO1 O2 89.15 11.0 +8M0 O1 MO1 O3 89.15 11.0 +8M0 O1 MO1 O5 159.71 8.43 +8M0 O1 MO1 O24 89.15 11.0 +8M0 O1 MO1 O4 89.15 11.0 +8M0 O2 MO1 O3 89.15 11.0 +8M0 O2 MO1 O5 89.15 11.0 +8M0 O2 MO1 O24 89.15 11.0 +8M0 O2 MO1 O4 159.71 8.43 +8M0 O3 MO1 O5 89.15 11.0 +8M0 O3 MO1 O24 159.71 8.43 +8M0 O3 MO1 O4 89.15 11.0 +8M0 O5 MO1 O24 89.15 11.0 +8M0 O5 MO1 O4 89.15 11.0 +8M0 O24 MO1 O4 89.15 11.0 +8M0 O7 MO2 O24 89.15 11.04 +8M0 O7 MO2 O6 159.64 8.44 +8M0 O7 MO2 O8 89.15 11.04 +8M0 O7 MO2 O25 89.15 11.04 +8M0 O7 MO2 O5 89.15 11.04 +8M0 O24 MO2 O6 89.15 11.04 +8M0 O24 MO2 O8 89.15 11.04 +8M0 O24 MO2 O25 159.7 8.58 +8M0 O24 MO2 O5 89.15 11.04 +8M0 O6 MO2 O8 89.15 11.04 +8M0 O6 MO2 O25 89.15 11.04 +8M0 O6 MO2 O5 89.15 11.04 +8M0 O8 MO2 O25 89.15 11.04 +8M0 O8 MO2 O5 159.7 8.58 +8M0 O25 MO2 O5 89.15 11.04 +8M0 O3 MO3 O27 159.7 8.59 +8M0 O3 MO3 O10 89.15 11.04 +8M0 O3 MO3 O4 89.15 11.04 +8M0 O3 MO3 O9 89.15 11.04 +8M0 O3 MO3 O26 89.15 11.04 +8M0 O27 MO3 O10 89.15 11.04 +8M0 O27 MO3 O4 89.15 11.04 +8M0 O27 MO3 O9 89.15 11.04 +8M0 O27 MO3 O26 89.15 11.04 +8M0 O10 MO3 O4 89.15 11.04 +8M0 O10 MO3 O9 89.15 11.04 +8M0 O10 MO3 O26 159.64 8.45 +8M0 O4 MO3 O9 159.64 8.45 +8M0 O4 MO3 O26 89.15 11.04 +8M0 O9 MO3 O26 89.15 11.04 +8M0 O4 MO4 O12 89.16 10.98 +8M0 O4 MO4 O7 89.16 10.98 +8M0 O4 MO4 O11 159.79 8.51 +8M0 O4 MO4 O26 89.16 10.98 +8M0 O4 MO4 O5 89.16 10.98 +8M0 O12 MO4 O7 89.16 10.98 +8M0 O12 MO4 O11 89.16 10.98 +8M0 O12 MO4 O26 89.16 10.98 +8M0 O12 MO4 O5 159.73 8.38 +8M0 O7 MO4 O11 89.16 10.98 +8M0 O7 MO4 O26 159.73 8.38 +8M0 O7 MO4 O5 89.16 10.98 +8M0 O11 MO4 O26 89.16 10.98 +8M0 O11 MO4 O5 89.16 10.98 +8M0 O26 MO4 O5 89.16 10.98 +8M0 O15 MO5 O13 89.15 11.01 +8M0 O15 MO5 O14 159.73 8.52 +8M0 O15 MO5 O28 89.15 11.01 +8M0 O15 MO5 O25 89.15 11.01 +8M0 O15 MO5 O16 89.15 11.01 +8M0 O13 MO5 O14 89.15 11.01 +8M0 O13 MO5 O28 89.15 11.01 +8M0 O13 MO5 O25 89.15 11.01 +8M0 O13 MO5 O16 159.79 8.67 +8M0 O14 MO5 O28 89.15 11.01 +8M0 O14 MO5 O25 89.15 11.01 +8M0 O14 MO5 O16 89.15 11.01 +8M0 O28 MO5 O25 159.79 8.67 +8M0 O28 MO5 O16 89.15 11.01 +8M0 O25 MO5 O16 89.15 11.01 +8M0 O18 MO6 O19 89.16 11.02 +8M0 O18 MO6 O26 89.16 11.02 +8M0 O18 MO6 O17 89.16 11.02 +8M0 O18 MO6 O20 89.16 11.02 +8M0 O18 MO6 O11 159.7 8.48 +8M0 O19 MO6 O26 89.16 11.02 +8M0 O19 MO6 O17 89.16 11.02 +8M0 O19 MO6 O20 159.7 8.48 +8M0 O19 MO6 O11 89.16 11.02 +8M0 O26 MO6 O17 159.7 8.48 +8M0 O26 MO6 O20 89.16 11.02 +8M0 O26 MO6 O11 89.16 11.02 +8M0 O17 MO6 O20 89.16 11.02 +8M0 O17 MO6 O11 89.16 11.02 +8M0 O20 MO6 O11 89.16 11.02 +8M0 O16 MO7 O14 89.16 10.99 +8M0 O16 MO7 O17 89.16 10.99 +8M0 O16 MO7 O21 159.74 8.44 +8M0 O16 MO7 O11 89.16 10.99 +8M0 O16 MO7 O23 89.16 10.99 +8M0 O14 MO7 O17 159.8 8.58 +8M0 O14 MO7 O21 89.16 10.99 +8M0 O14 MO7 O11 89.16 10.99 +8M0 O14 MO7 O23 89.16 10.99 +8M0 O17 MO7 O21 89.16 10.99 +8M0 O17 MO7 O11 89.16 10.99 +8M0 O17 MO7 O23 89.16 10.99 +8M0 O21 MO7 O11 89.16 10.99 +8M0 O21 MO7 O23 89.16 10.99 +8M0 O11 MO7 O23 159.8 8.58 +8M0 O5 MO8 O20 89.16 11.01 +8M0 O5 MO8 O16 159.76 8.58 +8M0 O5 MO8 O22 89.16 11.01 +8M0 O5 MO8 O25 89.16 11.01 +8M0 O5 MO8 O11 89.16 11.01 +8M0 O20 MO8 O16 89.16 11.01 +8M0 O20 MO8 O22 89.16 11.01 +8M0 O20 MO8 O25 159.76 8.58 +8M0 O20 MO8 O11 89.16 11.01 +8M0 O16 MO8 O22 89.16 11.01 +8M0 O16 MO8 O25 89.16 11.01 +8M0 O16 MO8 O11 89.16 11.01 +8M0 O22 MO8 O25 89.16 11.01 +8M0 O22 MO8 O11 159.76 8.58 +8M0 O25 MO8 O11 89.16 11.01 diff --git a/8/8P8.cif b/8/8P8.cif new file mode 100644 index 000000000..1c25bb1ec --- /dev/null +++ b/8/8P8.cif @@ -0,0 +1,132 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +8P8 8P8 "C Fe7 S8 V" NON-POLYMER 9 0 . + +data_comp_8P8 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +8P8 S4A S4A S S -2.00 104.861 58.363 4.271 +8P8 FE1 FE1 FE FE 0.00 104.621 59.647 2.400 +8P8 FE3 FE3 FE FE 0.00 104.074 60.437 4.649 +8P8 S5A S5A S S -2.00 104.760 61.198 6.652 +8P8 S2A S2A S S -2.00 104.785 61.821 3.023 +8P8 FE4 FE4 FE FE 0.00 102.668 58.867 3.659 +8P8 C1 C1 C C -4.00 102.045 60.343 4.655 +8P8 FE5 FE5 FE FE 0.00 100.566 60.422 5.839 +8P8 S4B S4B S S -2.00 101.270 61.060 7.955 +8P8 S1A S1A S S -2.00 102.598 59.365 1.383 +8P8 FE2 FE2 FE FE 0.00 102.673 61.060 2.861 +8P8 FE6 FE6 FE FE 0.00 101.181 62.161 4.420 +8P8 FE7 FE7 FE FE 0.00 102.584 61.545 6.195 +8P8 S2B S2B S S -2.00 101.298 62.732 2.247 +8P8 S3B S3B S S -2.00 102.224 63.705 5.681 +8P8 S1B S1B S S -2.00 99.053 62.037 5.140 +8P8 V1 V1 V V 0.00 100.231 63.148 7.049 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +8P8 S4A FE1 SING 2.28 0.04 2.28 0.04 +8P8 S4A FE3 SING 2.25 0.01 2.25 0.01 +8P8 S4A FE4 SING 2.33 0.06 2.33 0.06 +8P8 FE1 S2A SING 2.27 0.04 2.27 0.04 +8P8 FE1 S1A SING 2.28 0.04 2.28 0.04 +8P8 FE3 S5A SING 2.25 0.01 2.25 0.01 +8P8 FE3 S2A SING 2.25 0.01 2.25 0.01 +8P8 FE3 C1 SING 2.04 0.06 2.04 0.06 +8P8 S5A FE7 SING 2.25 0.01 2.25 0.01 +8P8 S2A FE2 SING 2.25 0.01 2.25 0.01 +8P8 FE4 C1 SING 1.88 0.08 1.88 0.08 +8P8 FE4 S1A SING 2.33 0.06 2.33 0.06 +8P8 C1 FE5 SING 1.88 0.08 1.88 0.08 +8P8 C1 FE2 SING 2.04 0.06 2.04 0.06 +8P8 C1 FE6 SING 2.04 0.06 2.04 0.06 +8P8 C1 FE7 SING 2.04 0.06 2.04 0.06 +8P8 FE5 S4B SING 2.33 0.06 2.33 0.06 +8P8 FE5 S1B SING 2.33 0.06 2.33 0.06 +8P8 S4B FE7 SING 2.25 0.01 2.25 0.01 +8P8 S4B V1 SING 2.43 0.09 2.43 0.09 +8P8 S1A FE2 SING 2.25 0.01 2.25 0.01 +8P8 FE2 S2B SING 2.25 0.01 2.25 0.01 +8P8 FE6 S2B SING 2.25 0.01 2.25 0.01 +8P8 FE6 S3B SING 2.25 0.01 2.25 0.01 +8P8 FE6 S1B SING 2.25 0.01 2.25 0.01 +8P8 FE7 S3B SING 2.25 0.01 2.25 0.01 +8P8 S3B V1 SING 2.43 0.09 2.43 0.09 +8P8 S1B V1 SING 2.43 0.09 2.43 0.09 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8P8 acedrg 311 'dictionary generator' +8P8 'acedrg_database' 12 'data source' +8P8 rdkit 2019.09.1 'Chemoinformatics tool' +8P8 metalCoord 0.1.63 'metal coordination analysis' +8P8 servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +8P8 S4A FE1 S2A 109.5 7.61 +8P8 S4A FE1 S1A 109.5 7.61 +8P8 S2A FE1 S1A 109.5 7.61 +8P8 C1 FE2 S2B 109.47 5.0 +8P8 C1 FE2 S2A 109.47 5.0 +8P8 C1 FE2 S1A 109.47 5.0 +8P8 S2B FE2 S2A 109.47 5.0 +8P8 S2B FE2 S1A 109.47 5.0 +8P8 S2A FE2 S1A 109.47 5.0 +8P8 C1 FE3 S5A 109.47 5.0 +8P8 C1 FE3 S4A 109.47 5.0 +8P8 C1 FE3 S2A 109.47 5.0 +8P8 S5A FE3 S4A 109.47 5.0 +8P8 S5A FE3 S2A 109.47 5.0 +8P8 S4A FE3 S2A 109.47 5.0 +8P8 C1 FE4 S4A 109.47 5.0 +8P8 C1 FE4 S1A 109.47 5.0 +8P8 S4A FE4 S1A 109.47 5.0 +8P8 C1 FE5 S4B 109.47 5.0 +8P8 C1 FE5 S1B 109.47 5.0 +8P8 S4B FE5 S1B 109.47 5.0 +8P8 C1 FE6 S3B 109.47 5.0 +8P8 C1 FE6 S1B 109.47 5.0 +8P8 C1 FE6 S2B 109.47 5.0 +8P8 S3B FE6 S1B 109.47 5.0 +8P8 S3B FE6 S2B 109.47 5.0 +8P8 S1B FE6 S2B 109.47 5.0 +8P8 C1 FE7 S4B 109.47 5.0 +8P8 C1 FE7 S3B 109.47 5.0 +8P8 C1 FE7 S5A 109.47 5.0 +8P8 S4B FE7 S3B 109.47 5.0 +8P8 S4B FE7 S5A 109.47 5.0 +8P8 S3B FE7 S5A 109.47 5.0 +8P8 S4B V1 S3B 90.0 5.0 +8P8 S4B V1 S1B 90.0 5.0 +8P8 S3B V1 S1B 90.0 5.0 diff --git a/8/8TH.cif b/8/8TH.cif new file mode 100644 index 000000000..1f09fff91 --- /dev/null +++ b/8/8TH.cif @@ -0,0 +1,598 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +8TH 8TH . NON-POLYMER 75 40 . + +data_comp_8TH +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +8TH IR IR IR IR 3.00 1.821 -39.245 81.909 +8TH O4 O4 O O 0 -0.874 -40.786 79.163 +8TH S2 S2 S S3 0 -0.585 -39.424 79.540 +8TH O3 O3 O O 0 0.444 -38.768 78.775 +8TH C21 C21 C CH2 0 -1.044 -40.087 82.101 +8TH C13 C13 C CR6 0 -2.062 -38.465 79.350 +8TH C18 C18 C CR16 0 -3.052 -38.880 78.477 +8TH C17 C17 C CR16 0 -4.196 -38.114 78.336 +8TH C16 C16 C CR16 0 -4.348 -36.949 79.047 +8TH C15 C15 C CR16 0 -3.359 -36.538 79.907 +8TH C14 C14 C CR16 0 -2.207 -37.288 80.061 +8TH N3 N3 N N -1 -0.182 -39.420 81.124 +8TH CL CL CL CL -1 2.440 -40.688 80.087 +8TH C1 C1 C CR5 -1 1.619 -37.444 83.080 +8TH C11 C11 C CH3 0 0.323 -36.983 83.691 +8TH C3 C3 C CR5 0 2.116 -37.104 81.780 +8TH C4 C4 C CH3 0 1.424 -36.220 80.777 +8TH C5 C5 C CR5 0 3.375 -37.755 81.603 +8TH C6 C6 C CH3 0 4.226 -37.637 80.367 +8TH C7 C7 C CR5 0 3.664 -38.502 82.790 +8TH C8 C8 C CH2 0 4.932 -39.282 83.053 +8TH C9 C9 C CR5 0 2.584 -38.301 83.707 +8TH C10 C10 C CH3 0 2.445 -38.860 85.098 +8TH N21 N21 N NRD6 1 1.047 -41.022 82.811 +8TH C22 C22 C CR6 0 -0.279 -41.151 82.836 +8TH C24 C24 C CR16 0 1.753 -41.962 83.449 +8TH C25 C25 C CR16 0 1.198 -43.021 84.137 +8TH C26 C26 C CR6 0 -0.178 -43.176 84.196 +8TH C23 C23 C CR16 0 -0.910 -42.193 83.505 +8TH C27 C27 C CR6 0 -0.842 -44.334 84.936 +8TH C30 C30 C CR16 0 -2.237 -44.414 85.116 +8TH C31 C31 C CR16 0 -2.837 -45.465 85.789 +8TH C32 C32 C CR6 0 -2.062 -46.492 86.302 +8TH S1 S1 S S3 0 -2.805 -47.847 87.164 +8TH N2 N2 N N32 0 -2.140 -49.203 86.632 +8TH O2 O2 O O 0 -4.186 -47.898 86.812 +8TH O1 O1 O O 0 -2.447 -47.717 88.538 +8TH C29 C29 C CR16 0 -0.688 -46.456 86.145 +8TH C28 C28 C CR16 0 -0.095 -45.402 85.472 +8TH C40 C40 C CH2 0 5.182 -40.590 82.259 +8TH C41 C41 C CH3 0 6.241 -41.481 82.885 +8TH H1 H1 H H 0 -1.817 -40.491 81.644 +8TH H2 H2 H H 0 -1.381 -39.423 82.745 +8TH H3 H3 H H 0 -2.954 -39.673 77.989 +8TH H4 H4 H H 0 -4.874 -38.394 77.747 +8TH H5 H5 H H 0 -5.132 -36.432 78.946 +8TH H6 H6 H H 0 -3.464 -35.741 80.395 +8TH H7 H7 H H 0 -1.538 -37.007 80.652 +8TH H8 H8 H H 0 -0.087 -37.709 84.189 +8TH H9 H9 H H 0 -0.294 -36.698 82.999 +8TH H10 H10 H H 0 0.494 -36.240 84.292 +8TH H11 H11 H H 0 2.070 -35.834 80.165 +8TH H12 H12 H H 0 0.967 -35.497 81.235 +8TH H13 H13 H H 0 0.777 -36.738 80.277 +8TH H14 H14 H H 0 5.111 -38.000 80.531 +8TH H15 H15 H H 0 4.315 -36.703 80.118 +8TH H16 H16 H H 0 3.810 -38.125 79.638 +8TH H17 H17 H H 0 4.985 -39.484 84.003 +8TH H18 H18 H H 0 5.688 -38.688 82.887 +8TH H19 H19 H H 0 2.986 -39.660 85.192 +8TH H20 H20 H H 0 1.520 -39.095 85.273 +8TH H21 H21 H H 0 2.736 -38.198 85.746 +8TH H22 H22 H H 0 2.691 -41.884 83.446 +8TH H23 H23 H H 0 1.770 -43.628 84.570 +8TH H24 H24 H H 0 -1.842 -42.230 83.493 +8TH H25 H25 H H 0 -2.788 -43.733 84.784 +8TH H26 H26 H H 0 -3.768 -45.479 85.892 +8TH H27 H27 H H 0 -2.489 -49.912 86.972 +8TH H28 H28 H H 0 -2.016 -49.212 85.781 +8TH H29 H29 H H 0 -0.157 -47.148 86.489 +8TH H30 H30 H H 0 0.838 -45.411 85.381 +8TH H31 H31 H H 0 5.459 -40.362 81.351 +8TH H32 H32 H H 0 4.347 -41.090 82.193 +8TH H33 H33 H H 0 6.345 -42.289 82.347 +8TH H34 H34 H H 0 5.970 -41.728 83.790 +8TH H35 H35 H H 0 7.092 -41.005 82.920 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8TH O4 O(SC[6a]NO) +8TH S2 S(C[6a]C[6a]2)(NC)(O)2 +8TH O3 O(SC[6a]NO) +8TH C21 C(C[6a]C[6a]N[6a])(NS)(H)2 +8TH C13 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +8TH C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>} +8TH C17 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|S<4>} +8TH C16 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +8TH C15 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|S<4>} +8TH C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>} +8TH N3 N(CC[6a]HH)(SC[6a]OO) +8TH CL Cl +8TH C1 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +8TH C11 C(C[5a]C[5a]2)(H)3 +8TH C3 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +8TH C4 C(C[5a]C[5a]2)(H)3 +8TH C5 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +8TH C6 C(C[5a]C[5a]2)(H)3 +8TH C7 C[5a](C[5a]C[5a]C)2(CCHH){2|C<4>} +8TH C8 C(C[5a]C[5a]2)(CCHH)(H)2 +8TH C9 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +8TH C10 C(C[5a]C[5a]2)(H)3 +8TH N21 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +8TH C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|H<1>,2|C<3>} +8TH C24 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<4>,2|C<3>} +8TH C25 C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(H){1|H<1>,3|C<3>} +8TH C26 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<4>,1|N<2>,2|C<3>,3|H<1>} +8TH C23 C[6a](C[6a]C[6a]2)(C[6a]N[6a]C)(H){1|H<1>,3|C<3>} +8TH C27 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +8TH C30 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|S<4>,3|C<3>} +8TH C31 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +8TH C32 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +8TH S1 S(C[6a]C[6a]2)(NHH)(O)2 +8TH N2 N(SC[6a]OO)(H)2 +8TH O2 O(SC[6a]NO) +8TH O1 O(SC[6a]NO) +8TH C29 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +8TH C28 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|S<4>,3|C<3>} +8TH C40 C(CC[5a]HH)(CH3)(H)2 +8TH C41 C(CCHH)(H)3 +8TH H1 H(CC[6a]HN) +8TH H2 H(CC[6a]HN) +8TH H3 H(C[6a]C[6a]2) +8TH H4 H(C[6a]C[6a]2) +8TH H5 H(C[6a]C[6a]2) +8TH H6 H(C[6a]C[6a]2) +8TH H7 H(C[6a]C[6a]2) +8TH H8 H(CC[5a]HH) +8TH H9 H(CC[5a]HH) +8TH H10 H(CC[5a]HH) +8TH H11 H(CC[5a]HH) +8TH H12 H(CC[5a]HH) +8TH H13 H(CC[5a]HH) +8TH H14 H(CC[5a]HH) +8TH H15 H(CC[5a]HH) +8TH H16 H(CC[5a]HH) +8TH H17 H(CC[5a]CH) +8TH H18 H(CC[5a]CH) +8TH H19 H(CC[5a]HH) +8TH H20 H(CC[5a]HH) +8TH H21 H(CC[5a]HH) +8TH H22 H(C[6a]C[6a]N[6a]) +8TH H23 H(C[6a]C[6a]2) +8TH H24 H(C[6a]C[6a]2) +8TH H25 H(C[6a]C[6a]2) +8TH H26 H(C[6a]C[6a]2) +8TH H27 H(NHS) +8TH H28 H(NHS) +8TH H29 H(C[6a]C[6a]2) +8TH H30 H(C[6a]C[6a]2) +8TH H31 H(CCCH) +8TH H32 H(CCCH) +8TH H33 H(CCHH) +8TH H34 H(CCHH) +8TH H35 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +8TH N3 IR SINGLE n 2.1 0.03 2.1 0.03 +8TH IR CL SINGLE n 2.4 0.02 2.4 0.02 +8TH IR C1 SINGLE n 2.16 0.01 2.16 0.01 +8TH IR C3 SINGLE n 2.17 0.02 2.17 0.02 +8TH IR C5 SINGLE n 2.17 0.02 2.17 0.02 +8TH IR C7 SINGLE n 2.17 0.02 2.17 0.02 +8TH IR C9 SINGLE n 2.17 0.02 2.17 0.02 +8TH IR N21 SINGLE n 2.11 0.03 2.11 0.03 +8TH O4 S2 DOUBLE n 1.441 0.0100 1.441 0.0100 +8TH S2 O3 DOUBLE n 1.441 0.0100 1.441 0.0100 +8TH S2 C13 SINGLE n 1.767 0.0100 1.767 0.0100 +8TH S2 N3 SINGLE n 1.610 0.0196 1.610 0.0196 +8TH C21 N3 SINGLE n 1.457 0.0118 1.457 0.0118 +8TH C21 C22 SINGLE n 1.504 0.0100 1.504 0.0100 +8TH C13 C18 DOUBLE y 1.382 0.0100 1.382 0.0100 +8TH C13 C14 SINGLE y 1.382 0.0100 1.382 0.0100 +8TH C18 C17 SINGLE y 1.384 0.0100 1.384 0.0100 +8TH C17 C16 DOUBLE y 1.374 0.0137 1.374 0.0137 +8TH C16 C15 SINGLE y 1.376 0.0151 1.376 0.0151 +8TH C15 C14 DOUBLE y 1.384 0.0100 1.384 0.0100 +8TH C1 C11 SINGLE n 1.500 0.0100 1.500 0.0100 +8TH C1 C3 SINGLE y 1.404 0.0200 1.404 0.0200 +8TH C1 C9 SINGLE y 1.404 0.0200 1.404 0.0200 +8TH C3 C4 SINGLE n 1.500 0.0100 1.500 0.0100 +8TH C3 C5 DOUBLE y 1.404 0.0200 1.404 0.0200 +8TH C5 C6 SINGLE n 1.500 0.0100 1.500 0.0100 +8TH C5 C7 SINGLE y 1.393 0.0200 1.393 0.0200 +8TH C7 C8 SINGLE n 1.503 0.0100 1.503 0.0100 +8TH C7 C9 DOUBLE y 1.393 0.0200 1.393 0.0200 +8TH C8 C40 SINGLE n 1.536 0.0200 1.536 0.0200 +8TH C9 C10 SINGLE n 1.500 0.0100 1.500 0.0100 +8TH N21 C22 DOUBLE y 1.341 0.0149 1.341 0.0149 +8TH N21 C24 SINGLE y 1.342 0.0109 1.342 0.0109 +8TH C22 C23 SINGLE y 1.387 0.0100 1.387 0.0100 +8TH C24 C25 DOUBLE y 1.382 0.0100 1.382 0.0100 +8TH C25 C26 SINGLE y 1.379 0.0100 1.379 0.0100 +8TH C26 C23 DOUBLE y 1.396 0.0100 1.396 0.0100 +8TH C26 C27 SINGLE n 1.486 0.0138 1.486 0.0138 +8TH C27 C30 DOUBLE y 1.394 0.0132 1.394 0.0132 +8TH C27 C28 SINGLE y 1.394 0.0132 1.394 0.0132 +8TH C30 C31 SINGLE y 1.384 0.0100 1.384 0.0100 +8TH C31 C32 DOUBLE y 1.387 0.0100 1.387 0.0100 +8TH C32 S1 SINGLE n 1.767 0.0100 1.767 0.0100 +8TH C32 C29 SINGLE y 1.387 0.0100 1.387 0.0100 +8TH S1 N2 SINGLE n 1.602 0.0108 1.602 0.0108 +8TH S1 O2 DOUBLE n 1.426 0.0100 1.426 0.0100 +8TH S1 O1 DOUBLE n 1.426 0.0100 1.426 0.0100 +8TH C29 C28 DOUBLE y 1.384 0.0100 1.384 0.0100 +8TH C40 C41 SINGLE n 1.509 0.0200 1.509 0.0200 +8TH C21 H1 SINGLE n 1.092 0.0100 0.985 0.0100 +8TH C21 H2 SINGLE n 1.092 0.0100 0.985 0.0100 +8TH C18 H3 SINGLE n 1.085 0.0150 0.937 0.0168 +8TH C17 H4 SINGLE n 1.085 0.0150 0.940 0.0185 +8TH C16 H5 SINGLE n 1.085 0.0150 0.944 0.0170 +8TH C15 H6 SINGLE n 1.085 0.0150 0.940 0.0185 +8TH C14 H7 SINGLE n 1.085 0.0150 0.937 0.0168 +8TH C11 H8 SINGLE n 1.092 0.0100 0.971 0.0135 +8TH C11 H9 SINGLE n 1.092 0.0100 0.971 0.0135 +8TH C11 H10 SINGLE n 1.092 0.0100 0.971 0.0135 +8TH C4 H11 SINGLE n 1.092 0.0100 0.971 0.0135 +8TH C4 H12 SINGLE n 1.092 0.0100 0.971 0.0135 +8TH C4 H13 SINGLE n 1.092 0.0100 0.971 0.0135 +8TH C6 H14 SINGLE n 1.092 0.0100 0.971 0.0135 +8TH C6 H15 SINGLE n 1.092 0.0100 0.971 0.0135 +8TH C6 H16 SINGLE n 1.092 0.0100 0.971 0.0135 +8TH C8 H17 SINGLE n 1.092 0.0100 0.975 0.0200 +8TH C8 H18 SINGLE n 1.092 0.0100 0.975 0.0200 +8TH C10 H19 SINGLE n 1.092 0.0100 0.971 0.0135 +8TH C10 H20 SINGLE n 1.092 0.0100 0.971 0.0135 +8TH C10 H21 SINGLE n 1.092 0.0100 0.971 0.0135 +8TH C24 H22 SINGLE n 1.085 0.0150 0.949 0.0200 +8TH C25 H23 SINGLE n 1.085 0.0150 0.946 0.0200 +8TH C23 H24 SINGLE n 1.085 0.0150 0.935 0.0100 +8TH C30 H25 SINGLE n 1.085 0.0150 0.940 0.0130 +8TH C31 H26 SINGLE n 1.085 0.0150 0.937 0.0168 +8TH N2 H27 SINGLE n 1.018 0.0520 0.860 0.0200 +8TH N2 H28 SINGLE n 1.018 0.0520 0.860 0.0200 +8TH C29 H29 SINGLE n 1.085 0.0150 0.937 0.0168 +8TH C28 H30 SINGLE n 1.085 0.0150 0.940 0.0130 +8TH C40 H31 SINGLE n 1.092 0.0100 0.977 0.0112 +8TH C40 H32 SINGLE n 1.092 0.0100 0.977 0.0112 +8TH C41 H33 SINGLE n 1.092 0.0100 0.976 0.0140 +8TH C41 H34 SINGLE n 1.092 0.0100 0.976 0.0140 +8TH C41 H35 SINGLE n 1.092 0.0100 0.976 0.0140 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +8TH IR N3 S2 109.47 5.0 +8TH IR N3 C21 109.47 5.0 +8TH IR N21 C22 120.9210 5.0 +8TH IR N21 C24 120.9210 5.0 +8TH O4 S2 O3 117.836 2.55 +8TH O4 S2 C13 107.730 1.50 +8TH O4 S2 N3 107.188 2.41 +8TH O3 S2 C13 107.730 1.50 +8TH O3 S2 N3 107.188 2.41 +8TH C13 S2 N3 107.522 1.50 +8TH N3 C21 C22 110.987 3.00 +8TH N3 C21 H1 109.058 1.50 +8TH N3 C21 H2 109.058 1.50 +8TH C22 C21 H1 108.881 2.00 +8TH C22 C21 H2 108.881 2.00 +8TH H1 C21 H2 107.909 1.50 +8TH S2 C13 C18 119.678 1.50 +8TH S2 C13 C14 119.678 1.50 +8TH C18 C13 C14 120.644 1.50 +8TH C13 C18 C17 119.143 1.50 +8TH C13 C18 H3 120.428 1.50 +8TH C17 C18 H3 120.428 1.50 +8TH C18 C17 C16 120.495 1.50 +8TH C18 C17 H4 119.651 1.50 +8TH C16 C17 H4 119.854 1.50 +8TH C17 C16 C15 120.080 1.50 +8TH C17 C16 H5 119.960 1.50 +8TH C15 C16 H5 119.960 1.50 +8TH C16 C15 C14 120.495 1.50 +8TH C16 C15 H6 119.854 1.50 +8TH C14 C15 H6 119.651 1.50 +8TH C13 C14 C15 119.143 1.50 +8TH C13 C14 H7 120.428 1.50 +8TH C15 C14 H7 120.428 1.50 +8TH S2 N3 C21 118.697 2.86 +8TH C11 C1 C3 126.000 3.00 +8TH C11 C1 C9 126.000 3.00 +8TH C3 C1 C9 108.000 1.50 +8TH C1 C11 H8 109.590 1.50 +8TH C1 C11 H9 109.590 1.50 +8TH C1 C11 H10 109.590 1.50 +8TH H8 C11 H9 109.322 1.87 +8TH H8 C11 H10 109.322 1.87 +8TH H9 C11 H10 109.322 1.87 +8TH C1 C3 C4 126.000 3.00 +8TH C1 C3 C5 108.000 1.50 +8TH C4 C3 C5 126.000 3.00 +8TH C3 C4 H11 109.590 1.50 +8TH C3 C4 H12 109.590 1.50 +8TH C3 C4 H13 109.590 1.50 +8TH H11 C4 H12 109.322 1.87 +8TH H11 C4 H13 109.322 1.87 +8TH H12 C4 H13 109.322 1.87 +8TH C3 C5 C6 126.000 3.00 +8TH C3 C5 C7 108.000 1.50 +8TH C6 C5 C7 126.000 3.00 +8TH C5 C6 H14 109.590 1.50 +8TH C5 C6 H15 109.590 1.50 +8TH C5 C6 H16 109.590 1.50 +8TH H14 C6 H15 109.322 1.87 +8TH H14 C6 H16 109.322 1.87 +8TH H15 C6 H16 109.322 1.87 +8TH C5 C7 C8 126.000 3.00 +8TH C5 C7 C9 108.000 1.50 +8TH C8 C7 C9 126.000 3.00 +8TH C7 C8 C40 113.729 2.50 +8TH C7 C8 H17 109.035 1.50 +8TH C7 C8 H18 109.035 1.50 +8TH C40 C8 H17 108.868 1.50 +8TH C40 C8 H18 108.868 1.50 +8TH H17 C8 H18 107.419 2.31 +8TH C1 C9 C7 108.000 1.50 +8TH C1 C9 C10 126.000 3.00 +8TH C7 C9 C10 126.000 3.00 +8TH C9 C10 H19 109.590 1.50 +8TH C9 C10 H20 109.590 1.50 +8TH C9 C10 H21 109.590 1.50 +8TH H19 C10 H20 109.322 1.87 +8TH H19 C10 H21 109.322 1.87 +8TH H20 C10 H21 109.322 1.87 +8TH C22 N21 C24 118.158 1.50 +8TH C21 C22 N21 116.446 1.56 +8TH C21 C22 C23 122.019 1.50 +8TH N21 C22 C23 121.535 1.50 +8TH N21 C24 C25 124.538 1.50 +8TH N21 C24 H22 117.512 1.50 +8TH C25 C24 H22 117.950 1.65 +8TH C24 C25 C26 119.748 1.50 +8TH C24 C25 H23 119.992 1.50 +8TH C26 C25 H23 120.261 1.50 +8TH C25 C26 C23 116.697 1.50 +8TH C25 C26 C27 121.912 1.50 +8TH C23 C26 C27 121.391 1.50 +8TH C22 C23 C26 119.324 2.52 +8TH C22 C23 H24 120.459 1.50 +8TH C26 C23 H24 120.217 1.50 +8TH C26 C27 C30 121.130 1.50 +8TH C26 C27 C28 121.130 1.50 +8TH C30 C27 C28 117.739 1.50 +8TH C27 C30 C31 121.293 1.50 +8TH C27 C30 H25 119.431 1.50 +8TH C31 C30 H25 119.276 1.50 +8TH C30 C31 C32 119.659 1.50 +8TH C30 C31 H26 120.092 1.50 +8TH C32 C31 H26 120.242 1.50 +8TH C31 C32 S1 119.814 1.50 +8TH C31 C32 C29 120.373 1.50 +8TH S1 C32 C29 119.814 1.50 +8TH C32 S1 N2 108.409 1.50 +8TH C32 S1 O2 107.403 1.50 +8TH C32 S1 O1 107.403 1.50 +8TH N2 S1 O2 107.150 1.50 +8TH N2 S1 O1 107.150 1.50 +8TH O2 S1 O1 119.006 1.50 +8TH S1 N2 H27 113.417 3.00 +8TH S1 N2 H28 113.417 3.00 +8TH H27 N2 H28 116.246 3.00 +8TH C32 C29 C28 119.659 1.50 +8TH C32 C29 H29 120.242 1.50 +8TH C28 C29 H29 120.092 1.50 +8TH C27 C28 C29 121.293 1.50 +8TH C27 C28 H30 119.431 1.50 +8TH C29 C28 H30 119.276 1.50 +8TH C8 C40 C41 112.178 1.50 +8TH C8 C40 H31 109.181 1.50 +8TH C8 C40 H32 109.181 1.50 +8TH C41 C40 H31 109.057 1.50 +8TH C41 C40 H32 109.057 1.50 +8TH H31 C40 H32 107.696 1.50 +8TH C40 C41 H33 109.477 1.50 +8TH C40 C41 H34 109.477 1.50 +8TH C40 C41 H35 109.477 1.50 +8TH H33 C41 H34 109.381 1.50 +8TH H33 C41 H35 109.381 1.50 +8TH H34 C41 H35 109.381 1.50 +8TH CL IR N3 86.02 2.72 +8TH CL IR C1 153.81 6.49 +8TH CL IR C3 123.15 12.94 +8TH CL IR C5 96.45 4.93 +8TH CL IR C7 101.7 8.77 +8TH CL IR C9 134.66 13.73 +8TH CL IR N21 86.18 2.57 +8TH N3 IR C1 106.86 8.01 +8TH N3 IR C3 102.09 5.66 +8TH N3 IR C5 127.74 13.36 +8TH N3 IR C7 158.59 7.2 +8TH N3 IR C9 138.99 13.72 +8TH N3 IR N21 77.8 4.41 +8TH C1 IR C3 38.93 0.58 +8TH C1 IR C5 64.94 0.79 +8TH C1 IR C7 65.06 0.7 +8TH C1 IR C9 38.88 0.55 +8TH C1 IR N21 114.48 10.7 +8TH C3 IR C5 38.45 0.63 +8TH C3 IR C7 64.78 0.68 +8TH C3 IR C9 64.85 0.76 +8TH C3 IR N21 150.0 12.73 +8TH C5 IR C7 38.76 0.6 +8TH C5 IR C9 64.7 0.65 +8TH C5 IR N21 153.03 11.54 +8TH C7 IR C9 38.58 0.72 +8TH C7 IR N21 117.65 11.26 +8TH C9 IR N21 99.96 3.75 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +8TH sp2_sp3_1 C3 C1 C11 H8 150.000 20.0 6 +8TH const_0 C11 C1 C3 C4 0.000 0.0 1 +8TH const_1 C11 C1 C9 C10 0.000 0.0 1 +8TH sp2_sp3_2 C1 C3 C4 H11 150.000 20.0 6 +8TH const_2 C4 C3 C5 C6 0.000 0.0 1 +8TH sp2_sp3_3 C3 C5 C6 H14 150.000 20.0 6 +8TH const_3 C6 C5 C7 C8 0.000 0.0 1 +8TH sp2_sp3_4 C5 C7 C8 C40 -90.000 20.0 6 +8TH const_4 C8 C7 C9 C10 0.000 0.0 1 +8TH sp3_sp3_1 C41 C40 C8 C7 180.000 10.0 3 +8TH sp2_sp3_5 C21 N3 S2 O4 120.000 20.0 6 +8TH sp2_sp3_6 C18 C13 S2 O4 150.000 20.0 6 +8TH sp2_sp3_7 C1 C9 C10 H19 150.000 20.0 6 +8TH const_5 C21 C22 N21 C24 180.000 0.0 1 +8TH const_6 C25 C24 N21 C22 0.000 0.0 1 +8TH const_7 C21 C22 C23 C26 180.000 0.0 1 +8TH const_8 N21 C24 C25 C26 0.000 0.0 1 +8TH const_9 C24 C25 C26 C23 0.000 0.0 1 +8TH const_10 C22 C23 C26 C25 0.000 0.0 1 +8TH sp2_sp2_1 C25 C26 C27 C30 180.000 5.0 2 +8TH const_11 C26 C27 C30 C31 180.000 0.0 1 +8TH const_12 C26 C27 C28 C29 180.000 0.0 1 +8TH const_13 C27 C30 C31 C32 0.000 0.0 1 +8TH const_14 C30 C31 C32 S1 180.000 0.0 1 +8TH sp2_sp3_8 C31 C32 S1 N2 30.000 20.0 6 +8TH const_15 C28 C29 C32 S1 180.000 0.0 1 +8TH sp3_sp3_2 H27 N2 S1 O2 -60.000 10.0 3 +8TH const_16 C27 C28 C29 C32 0.000 0.0 1 +8TH sp3_sp3_3 C8 C40 C41 H33 180.000 10.0 3 +8TH sp2_sp3_9 S2 N3 C21 C22 120.000 20.0 6 +8TH sp2_sp3_10 N21 C22 C21 N3 -90.000 20.0 6 +8TH const_17 S2 C13 C18 C17 180.000 0.0 1 +8TH const_18 S2 C13 C14 C15 180.000 0.0 1 +8TH const_19 C16 C17 C18 C13 0.000 0.0 1 +8TH const_20 C15 C16 C17 C18 0.000 0.0 1 +8TH const_21 C14 C15 C16 C17 0.000 0.0 1 +8TH const_22 C13 C14 C15 C16 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +8TH chir_1 S2 O4 O3 N3 both +8TH chir_2 S1 O2 O1 N2 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +8TH plan-5 IR 0.060 +8TH plan-5 N21 0.060 +8TH plan-5 C22 0.060 +8TH plan-5 C24 0.060 +8TH plan-1 C1 0.020 +8TH plan-1 C10 0.020 +8TH plan-1 C11 0.020 +8TH plan-1 C3 0.020 +8TH plan-1 C4 0.020 +8TH plan-1 C5 0.020 +8TH plan-1 C6 0.020 +8TH plan-1 C7 0.020 +8TH plan-1 C8 0.020 +8TH plan-1 C9 0.020 +8TH plan-2 C21 0.020 +8TH plan-2 C22 0.020 +8TH plan-2 C23 0.020 +8TH plan-2 C24 0.020 +8TH plan-2 C25 0.020 +8TH plan-2 C26 0.020 +8TH plan-2 C27 0.020 +8TH plan-2 H22 0.020 +8TH plan-2 H23 0.020 +8TH plan-2 H24 0.020 +8TH plan-2 N21 0.020 +8TH plan-3 C26 0.020 +8TH plan-3 C27 0.020 +8TH plan-3 C28 0.020 +8TH plan-3 C29 0.020 +8TH plan-3 C30 0.020 +8TH plan-3 C31 0.020 +8TH plan-3 C32 0.020 +8TH plan-3 H25 0.020 +8TH plan-3 H26 0.020 +8TH plan-3 H29 0.020 +8TH plan-3 H30 0.020 +8TH plan-3 S1 0.020 +8TH plan-4 C13 0.020 +8TH plan-4 C14 0.020 +8TH plan-4 C15 0.020 +8TH plan-4 C16 0.020 +8TH plan-4 C17 0.020 +8TH plan-4 C18 0.020 +8TH plan-4 H3 0.020 +8TH plan-4 H4 0.020 +8TH plan-4 H5 0.020 +8TH plan-4 H6 0.020 +8TH plan-4 H7 0.020 +8TH plan-4 S2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8TH ring-1 C1 YES +8TH ring-1 C3 YES +8TH ring-1 C5 YES +8TH ring-1 C7 YES +8TH ring-1 C9 YES +8TH ring-2 N21 YES +8TH ring-2 C22 YES +8TH ring-2 C24 YES +8TH ring-2 C25 YES +8TH ring-2 C26 YES +8TH ring-2 C23 YES +8TH ring-3 C27 YES +8TH ring-3 C30 YES +8TH ring-3 C31 YES +8TH ring-3 C32 YES +8TH ring-3 C29 YES +8TH ring-3 C28 YES +8TH ring-4 C13 YES +8TH ring-4 C18 YES +8TH ring-4 C17 YES +8TH ring-4 C16 YES +8TH ring-4 C15 YES +8TH ring-4 C14 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8TH acedrg 311 'dictionary generator' +8TH 'acedrg_database' 12 'data source' +8TH rdkit 2019.09.1 'Chemoinformatics tool' +8TH servalcat 0.4.93 'optimization tool' +8TH metalCoord 0.1.63 'metal coordination analysis' diff --git a/8/8WV.cif b/8/8WV.cif new file mode 100644 index 000000000..fd8839cb9 --- /dev/null +++ b/8/8WV.cif @@ -0,0 +1,249 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +8WV 8WV dichloro[(1,2,3,4,5,6-eta)-3-methyl-6-(propan-2-yl)benzene-1,2,4,5-tetrayl]osmium NON-POLYMER 22 12 . + +data_comp_8WV +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +8WV OS02 OS02 OS OS 6.00 8.156 -10.215 -4.669 +8WV C10 C10 C CH3 0 12.009 -8.745 -2.545 +8WV C11 C11 C CR6 -1 9.936 -8.958 -4.930 +8WV C01 C01 C CH3 0 6.611 -7.588 -6.097 +8WV CL03 CL03 CL CL -1 9.204 -11.819 -6.130 +8WV C04 C04 C CR6 -1 8.930 -8.461 -5.751 +8WV C05 C05 C CR6 -1 8.473 -8.789 -3.031 +8WV C06 C06 C CR6 -1 7.467 -8.291 -3.852 +8WV C07 C07 C CR6 0 7.691 -8.128 -5.215 +8WV C08 C08 C CR6 0 9.720 -9.131 -3.555 +8WV C09 C09 C CH1 0 10.788 -9.673 -2.611 +8WV C12 C12 C CH3 0 11.189 -11.110 -2.973 +8WV CL13 CL13 CL CL -1 6.004 -10.847 -5.551 +8WV H1 H1 H H 0 12.455 -8.727 -3.410 +8WV H2 H2 H H 0 12.630 -9.064 -1.868 +8WV H3 H3 H H 0 11.720 -7.846 -2.316 +8WV H5 H5 H H 0 5.742 -7.839 -5.740 +8WV H6 H6 H H 0 6.708 -7.953 -6.993 +8WV H7 H7 H H 0 6.676 -6.619 -6.135 +8WV H11 H11 H H 0 10.409 -9.707 -1.693 +8WV H12 H12 H H 0 10.394 -11.668 -3.005 +8WV H13 H13 H H 0 11.799 -11.461 -2.302 +8WV H14 H14 H H 0 11.623 -11.121 -3.843 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8WV C10 C(CC[6a]CH)(H)3 +8WV C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]){1|C<2>,1|C<4>} +8WV C01 C(C[6a]C[6a]2)(H)3 +8WV CL03 Cl +8WV C04 C[6a](C[6a]C[6a]C)(C[6a]C[6a]){1|C<2>,1|C<4>} +8WV C05 C[6a](C[6a]C[6a]C)(C[6a]C[6a]){1|C<2>,1|C<4>} +8WV C06 C[6a](C[6a]C[6a]C)(C[6a]C[6a]){1|C<2>,1|C<4>} +8WV C07 C[6a](C[6a]C[6a])2(CH3){1|C<3>} +8WV C08 C[6a](C[6a]C[6a])2(CCCH){1|C<3>} +8WV C09 C(C[6a]C[6a]2)(CH3)2(H) +8WV C12 C(CC[6a]CH)(H)3 +8WV CL13 Cl +8WV H1 H(CCHH) +8WV H2 H(CCHH) +8WV H3 H(CCHH) +8WV H5 H(CC[6a]HH) +8WV H6 H(CC[6a]HH) +8WV H7 H(CC[6a]HH) +8WV H11 H(CC[6a]CC) +8WV H12 H(CCHH) +8WV H13 H(CCHH) +8WV H14 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +8WV C11 OS02 SINGLE n 2.2 0.04 2.2 0.04 +8WV OS02 CL03 SINGLE n 2.41 0.02 2.41 0.02 +8WV OS02 C04 SINGLE n 2.2 0.04 2.2 0.04 +8WV OS02 C05 SINGLE n 2.2 0.04 2.2 0.04 +8WV OS02 C06 SINGLE n 2.2 0.04 2.2 0.04 +8WV OS02 C07 SINGLE n 2.2 0.04 2.2 0.04 +8WV OS02 C08 SINGLE n 2.2 0.04 2.2 0.04 +8WV OS02 CL13 SINGLE n 2.41 0.02 2.41 0.02 +8WV C10 C09 SINGLE n 1.526 0.0144 1.526 0.0144 +8WV C11 C04 DOUBLE y 1.391 0.0200 1.391 0.0200 +8WV C11 C08 SINGLE y 1.391 0.0200 1.391 0.0200 +8WV C01 C07 SINGLE n 1.494 0.0100 1.494 0.0100 +8WV C04 C07 SINGLE y 1.391 0.0200 1.391 0.0200 +8WV C05 C06 SINGLE y 1.391 0.0200 1.391 0.0200 +8WV C05 C08 DOUBLE y 1.391 0.0200 1.391 0.0200 +8WV C06 C07 DOUBLE y 1.391 0.0200 1.391 0.0200 +8WV C08 C09 SINGLE n 1.519 0.0100 1.519 0.0100 +8WV C09 C12 SINGLE n 1.526 0.0144 1.526 0.0144 +8WV C10 H1 SINGLE n 1.092 0.0100 0.972 0.0148 +8WV C10 H2 SINGLE n 1.092 0.0100 0.972 0.0148 +8WV C10 H3 SINGLE n 1.092 0.0100 0.972 0.0148 +8WV C01 H5 SINGLE n 1.092 0.0100 0.972 0.0144 +8WV C01 H6 SINGLE n 1.092 0.0100 0.972 0.0144 +8WV C01 H7 SINGLE n 1.092 0.0100 0.972 0.0144 +8WV C09 H11 SINGLE n 1.092 0.0100 0.993 0.0145 +8WV C12 H12 SINGLE n 1.092 0.0100 0.972 0.0148 +8WV C12 H13 SINGLE n 1.092 0.0100 0.972 0.0148 +8WV C12 H14 SINGLE n 1.092 0.0100 0.972 0.0148 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +8WV C09 C10 H1 109.530 1.50 +8WV C09 C10 H2 109.530 1.50 +8WV C09 C10 H3 109.530 1.50 +8WV H1 C10 H2 109.394 1.50 +8WV H1 C10 H3 109.394 1.50 +8WV H2 C10 H3 109.394 1.50 +8WV C04 C11 C08 120.000 3.00 +8WV C07 C01 H5 109.492 1.50 +8WV C07 C01 H6 109.492 1.50 +8WV C07 C01 H7 109.492 1.50 +8WV H5 C01 H6 109.334 1.91 +8WV H5 C01 H7 109.334 1.91 +8WV H6 C01 H7 109.334 1.91 +8WV C11 C04 C07 120.000 3.00 +8WV C06 C05 C08 120.000 3.00 +8WV C05 C06 C07 120.000 3.00 +8WV C01 C07 C04 120.000 3.00 +8WV C01 C07 C06 120.000 3.00 +8WV C04 C07 C06 120.000 3.00 +8WV C11 C08 C05 120.000 3.00 +8WV C11 C08 C09 120.000 3.00 +8WV C05 C08 C09 120.000 3.00 +8WV C10 C09 C08 111.565 3.00 +8WV C10 C09 C12 110.205 1.68 +8WV C10 C09 H11 107.636 1.50 +8WV C08 C09 C12 111.565 3.00 +8WV C08 C09 H11 109.144 1.50 +8WV C12 C09 H11 107.636 1.50 +8WV C09 C12 H12 109.530 1.50 +8WV C09 C12 H13 109.530 1.50 +8WV C09 C12 H14 109.530 1.50 +8WV H12 C12 H13 109.394 1.50 +8WV H12 C12 H14 109.394 1.50 +8WV H13 C12 H14 109.394 1.50 +8WV CL03 OS02 C04 94.51 5.0 +8WV CL03 OS02 C07 124.72 5.0 +8WV CL03 OS02 CL13 89.63 5.0 +8WV CL03 OS02 C11 87.38 5.0 +8WV CL03 OS02 C05 145.43 5.0 +8WV CL03 OS02 C06 160.85 5.0 +8WV CL03 OS02 C08 109.01 5.0 +8WV C04 OS02 C07 36.68 5.0 +8WV C04 OS02 CL13 108.97 5.0 +8WV C04 OS02 C11 37.24 5.0 +8WV C04 OS02 C05 78.66 5.0 +8WV C04 OS02 C06 66.46 5.0 +8WV C04 OS02 C08 66.5 5.0 +8WV C07 OS02 CL13 87.36 5.0 +8WV C07 OS02 C11 66.66 5.0 +8WV C07 OS02 C05 66.67 5.0 +8WV C07 OS02 C06 37.18 5.0 +8WV C07 OS02 C08 78.64 5.0 +8WV CL13 OS02 C11 145.46 5.0 +8WV CL13 OS02 C05 124.76 5.0 +8WV CL13 OS02 C06 94.54 5.0 +8WV CL13 OS02 C08 160.89 5.0 +8WV C11 OS02 C05 66.62 5.0 +8WV C11 OS02 C06 78.61 5.0 +8WV C11 OS02 C08 36.66 5.0 +8WV C05 OS02 C06 36.71 5.0 +8WV C05 OS02 C08 37.17 5.0 +8WV C06 OS02 C08 66.46 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +8WV sp3_sp3_1 C12 C09 C10 H1 60.000 10.0 3 +8WV const_0 C07 C04 C11 C08 0.000 0.0 1 +8WV const_1 C09 C08 C11 C04 180.000 0.0 1 +8WV sp2_sp3_1 C04 C07 C01 H5 150.000 20.0 6 +8WV const_2 C11 C04 C07 C01 180.000 0.0 1 +8WV const_3 C08 C05 C06 C07 0.000 0.0 1 +8WV const_4 C06 C05 C08 C09 180.000 0.0 1 +8WV const_5 C05 C06 C07 C01 180.000 0.0 1 +8WV sp2_sp3_2 C11 C08 C09 C10 -90.000 20.0 6 +8WV sp3_sp3_2 C10 C09 C12 H12 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +8WV chir_1 C09 C08 C10 C12 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +8WV plan-1 C01 0.020 +8WV plan-1 C04 0.020 +8WV plan-1 C05 0.020 +8WV plan-1 C06 0.020 +8WV plan-1 C07 0.020 +8WV plan-1 C08 0.020 +8WV plan-1 C09 0.020 +8WV plan-1 C11 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8WV ring-1 C11 YES +8WV ring-1 C04 YES +8WV ring-1 C05 YES +8WV ring-1 C06 YES +8WV ring-1 C07 YES +8WV ring-1 C08 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8WV acedrg 311 'dictionary generator' +8WV 'acedrg_database' 12 'data source' +8WV rdkit 2019.09.1 'Chemoinformatics tool' +8WV servalcat 0.4.93 'optimization tool' +8WV metalCoord 0.1.63 'metal coordination analysis' diff --git a/8/8ZR.cif b/8/8ZR.cif new file mode 100644 index 000000000..3c55ab666 --- /dev/null +++ b/8/8ZR.cif @@ -0,0 +1,281 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +8ZR 8ZR . NON-POLYMER 29 15 . + +data_comp_8ZR +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +8ZR CU1 CU1 CU CU 0.00 -21.021 -56.494 21.845 +8ZR C10 C10 C CR16 0 -16.934 -55.857 22.046 +8ZR C11 C11 C CR16 0 -16.705 -54.496 22.065 +8ZR C12 C12 C CR16 0 -17.783 -53.629 22.018 +8ZR C13 C13 C CR6 0 -19.076 -54.139 21.950 +8ZR C14 C14 C CH3 0 -20.278 -53.241 21.898 +8ZR C2 C2 C CH3 0 -21.332 -61.922 21.796 +8ZR C3 C3 C CH3 0 -23.664 -60.947 21.689 +8ZR C4 C4 C C 0 -21.715 -59.441 21.792 +8ZR C8 C8 C C1 0 -18.651 -57.708 21.951 +8ZR C9 C9 C CR6 0 -18.250 -56.303 21.979 +8ZR N1 N1 N NH0 0 -22.198 -60.703 21.761 +8ZR N15 N15 N NRD6 1 -19.301 -55.462 21.932 +8ZR N6 N6 N NH1 0 -20.367 -59.241 21.859 +8ZR N7 N7 N N 1 -19.909 -57.938 21.888 +8ZR S5 S5 S S1 0 -22.612 -58.011 21.757 +8ZR H10 H10 H H 0 -16.226 -56.464 22.077 +8ZR H11 H11 H H 0 -15.822 -54.160 22.111 +8ZR H12 H12 H H 0 -17.647 -52.708 22.030 +8ZR H13 H13 H H 0 -21.006 -53.695 21.447 +8ZR H14 H14 H H 0 -20.061 -52.430 21.411 +8ZR H15 H15 H H 0 -20.551 -53.012 22.799 +8ZR H22 H22 H H 0 -21.868 -62.734 21.765 +8ZR H23 H23 H H 0 -20.808 -61.920 22.615 +8ZR H21 H21 H H 0 -20.731 -61.910 21.031 +8ZR H32 H32 H H 0 -23.860 -61.901 21.674 +8ZR H31 H31 H H 0 -24.019 -60.539 20.880 +8ZR H30 H30 H H 0 -24.095 -60.548 22.465 +8ZR H2 H2 H H 0 -18.001 -58.399 21.978 +8ZR H3 H3 H H 0 -19.786 -59.917 21.883 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8ZR C10 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +8ZR C11 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<2>} +8ZR C12 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +8ZR C13 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CH3){1|H<1>,2|C<3>} +8ZR C14 C(C[6a]C[6a]N[6a])(H)3 +8ZR C2 C(NCC)(H)3 +8ZR C3 C(NCC)(H)3 +8ZR C4 C(NCC)(NHN)(S) +8ZR C8 C(C[6a]C[6a]N[6a])(NN)(H) +8ZR C9 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHN){1|C<3>,1|C<4>,1|H<1>} +8ZR N1 N(CH3)2(CNS) +8ZR N15 N[6a](C[6a]C[6a]C)2{1|C<3>,2|H<1>} +8ZR N6 N(CNS)(NC)(H) +8ZR N7 N(CC[6a]H)(NCH) +8ZR S5 S(CNN) +8ZR H10 H(C[6a]C[6a]2) +8ZR H11 H(C[6a]C[6a]2) +8ZR H12 H(C[6a]C[6a]2) +8ZR H13 H(CC[6a]HH) +8ZR H14 H(CC[6a]HH) +8ZR H15 H(CC[6a]HH) +8ZR H22 H(CHHN) +8ZR H23 H(CHHN) +8ZR H21 H(CHHN) +8ZR H32 H(CHHN) +8ZR H31 H(CHHN) +8ZR H30 H(CHHN) +8ZR H2 H(CC[6a]N) +8ZR H3 H(NCN) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +8ZR N15 CU1 SINGLE n 1.95 0.11 1.95 0.11 +8ZR N7 CU1 SINGLE n 1.95 0.11 1.95 0.11 +8ZR S5 CU1 SINGLE n 2.2 0.06 2.2 0.06 +8ZR C10 C11 DOUBLE y 1.380 0.0100 1.380 0.0100 +8ZR C10 C9 SINGLE y 1.392 0.0100 1.392 0.0100 +8ZR C11 C12 SINGLE y 1.381 0.0125 1.381 0.0125 +8ZR C12 C13 DOUBLE y 1.390 0.0100 1.390 0.0100 +8ZR C13 C14 SINGLE n 1.500 0.0100 1.500 0.0100 +8ZR C13 N15 SINGLE y 1.342 0.0100 1.342 0.0100 +8ZR C2 N1 SINGLE n 1.450 0.0200 1.450 0.0200 +8ZR C3 N1 SINGLE n 1.450 0.0200 1.450 0.0200 +8ZR C4 N1 SINGLE n 1.334 0.0104 1.334 0.0104 +8ZR C4 N6 SINGLE n 1.352 0.0128 1.352 0.0128 +8ZR C4 S5 DOUBLE n 1.674 0.0190 1.674 0.0190 +8ZR C8 C9 SINGLE n 1.462 0.0100 1.462 0.0100 +8ZR C8 N7 DOUBLE n 1.278 0.0100 1.278 0.0100 +8ZR C9 N15 DOUBLE y 1.349 0.0100 1.349 0.0100 +8ZR N6 N7 SINGLE n 1.379 0.0100 1.379 0.0100 +8ZR C10 H10 SINGLE n 1.085 0.0150 0.933 0.0200 +8ZR C11 H11 SINGLE n 1.085 0.0150 0.946 0.0200 +8ZR C12 H12 SINGLE n 1.085 0.0150 0.931 0.0200 +8ZR C14 H13 SINGLE n 1.092 0.0100 0.969 0.0191 +8ZR C14 H14 SINGLE n 1.092 0.0100 0.969 0.0191 +8ZR C14 H15 SINGLE n 1.092 0.0100 0.969 0.0191 +8ZR C2 H22 SINGLE n 1.092 0.0100 0.973 0.0189 +8ZR C2 H23 SINGLE n 1.092 0.0100 0.973 0.0189 +8ZR C2 H21 SINGLE n 1.092 0.0100 0.973 0.0189 +8ZR C3 H32 SINGLE n 1.092 0.0100 0.973 0.0189 +8ZR C3 H31 SINGLE n 1.092 0.0100 0.973 0.0189 +8ZR C3 H30 SINGLE n 1.092 0.0100 0.973 0.0189 +8ZR C8 H2 SINGLE n 1.085 0.0150 0.949 0.0200 +8ZR N6 H3 SINGLE n 1.013 0.0120 0.894 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +8ZR CU1 N15 C13 120.4820 5.0 +8ZR CU1 N15 C9 120.4820 5.0 +8ZR CU1 N7 C8 122.0750 5.0 +8ZR CU1 N7 N6 122.0750 5.0 +8ZR CU1 S5 C4 109.47 5.0 +8ZR C11 C10 C9 118.723 1.50 +8ZR C11 C10 H10 120.763 1.50 +8ZR C9 C10 H10 120.514 1.50 +8ZR C10 C11 C12 118.948 1.50 +8ZR C10 C11 H11 120.526 1.50 +8ZR C12 C11 H11 120.526 1.50 +8ZR C11 C12 C13 119.192 1.50 +8ZR C11 C12 H12 120.667 1.50 +8ZR C13 C12 H12 120.144 1.50 +8ZR C12 C13 C14 121.636 1.50 +8ZR C12 C13 N15 121.344 1.50 +8ZR C14 C13 N15 117.020 1.50 +8ZR C13 C14 H13 109.559 1.50 +8ZR C13 C14 H14 109.559 1.50 +8ZR C13 C14 H15 109.559 1.50 +8ZR H13 C14 H14 109.327 3.00 +8ZR H13 C14 H15 109.327 3.00 +8ZR H14 C14 H15 109.327 3.00 +8ZR N1 C2 H22 109.472 1.50 +8ZR N1 C2 H23 109.472 1.50 +8ZR N1 C2 H21 109.472 1.50 +8ZR H22 C2 H23 109.430 1.62 +8ZR H22 C2 H21 109.430 1.62 +8ZR H23 C2 H21 109.430 1.62 +8ZR N1 C3 H32 109.472 1.50 +8ZR N1 C3 H31 109.472 1.50 +8ZR N1 C3 H30 109.472 1.50 +8ZR H32 C3 H31 109.430 1.62 +8ZR H32 C3 H30 109.430 1.62 +8ZR H31 C3 H30 109.430 1.62 +8ZR N1 C4 N6 114.267 1.50 +8ZR N1 C4 S5 122.866 3.00 +8ZR N6 C4 S5 122.866 3.00 +8ZR C9 C8 N7 122.256 3.00 +8ZR C9 C8 H2 118.415 3.00 +8ZR N7 C8 H2 119.329 3.00 +8ZR C10 C9 C8 121.797 2.32 +8ZR C10 C9 N15 122.754 1.50 +8ZR C8 C9 N15 115.449 2.96 +8ZR C2 N1 C3 115.792 1.63 +8ZR C2 N1 C4 122.104 1.50 +8ZR C3 N1 C4 122.104 1.50 +8ZR C13 N15 C9 119.036 1.50 +8ZR C4 N6 N7 119.598 1.50 +8ZR C4 N6 H3 120.817 1.50 +8ZR N7 N6 H3 119.585 2.58 +8ZR C8 N7 N6 115.850 1.74 +8ZR N15 CU1 N7 90.0 5.0 +8ZR N15 CU1 S5 180.0 5.0 +8ZR N7 CU1 S5 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +8ZR const_0 C9 C10 C11 C12 0.000 0.0 1 +8ZR const_1 C11 C10 C9 C8 180.000 0.0 1 +8ZR sp2_sp2_1 C4 N6 N7 C8 180.000 5.0 2 +8ZR const_2 C10 C11 C12 C13 0.000 0.0 1 +8ZR const_3 C11 C12 C13 C14 180.000 0.0 1 +8ZR const_4 C14 C13 N15 C9 180.000 0.0 1 +8ZR sp2_sp3_1 C12 C13 C14 H13 150.000 20.0 6 +8ZR sp2_sp3_2 C3 N1 C2 H22 0.000 20.0 6 +8ZR sp2_sp3_3 C2 N1 C3 H32 0.000 20.0 6 +8ZR sp2_sp2_2 N6 C4 N1 C2 180.000 5.0 2 +8ZR sp2_sp2_3 N1 C4 N6 N7 180.000 5.0 2 +8ZR sp2_sp2_4 C9 C8 N7 N6 180.000 5.0 2 +8ZR sp2_sp2_5 N7 C8 C9 C10 180.000 5.0 2 +8ZR const_5 C8 C9 N15 C13 180.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +8ZR plan-6 CU1 0.060 +8ZR plan-6 N15 0.060 +8ZR plan-6 C13 0.060 +8ZR plan-6 C9 0.060 +8ZR plan-7 CU1 0.060 +8ZR plan-7 N7 0.060 +8ZR plan-7 C8 0.060 +8ZR plan-7 N6 0.060 +8ZR plan-1 C10 0.020 +8ZR plan-1 C11 0.020 +8ZR plan-1 C12 0.020 +8ZR plan-1 C13 0.020 +8ZR plan-1 C14 0.020 +8ZR plan-1 C8 0.020 +8ZR plan-1 C9 0.020 +8ZR plan-1 H10 0.020 +8ZR plan-1 H11 0.020 +8ZR plan-1 H12 0.020 +8ZR plan-1 N15 0.020 +8ZR plan-2 C4 0.020 +8ZR plan-2 N1 0.020 +8ZR plan-2 N6 0.020 +8ZR plan-2 S5 0.020 +8ZR plan-3 C8 0.020 +8ZR plan-3 C9 0.020 +8ZR plan-3 H2 0.020 +8ZR plan-3 N7 0.020 +8ZR plan-4 C2 0.020 +8ZR plan-4 C3 0.020 +8ZR plan-4 C4 0.020 +8ZR plan-4 N1 0.020 +8ZR plan-5 C4 0.020 +8ZR plan-5 H3 0.020 +8ZR plan-5 N6 0.020 +8ZR plan-5 N7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8ZR ring-1 C10 YES +8ZR ring-1 C11 YES +8ZR ring-1 C12 YES +8ZR ring-1 C13 YES +8ZR ring-1 C9 YES +8ZR ring-1 N15 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8ZR acedrg 311 'dictionary generator' +8ZR 'acedrg_database' 12 'data source' +8ZR rdkit 2019.09.1 'Chemoinformatics tool' +8ZR servalcat 0.4.93 'optimization tool' +8ZR metalCoord 0.1.63 'metal coordination analysis' diff --git a/9/9CO.cif b/9/9CO.cif index 346860526..c9dc87756 100644 --- a/9/9CO.cif +++ b/9/9CO.cif @@ -7,112 +7,112 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -9CO 9CO '[CoBr(appy)-Biot]Br ' NON-POLYMER 94 53 . +9CO 9CO "[CoBr(appy)-Biot]Br" NON-POLYMER 92 52 . data_comp_9CO loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9CO O1 O O 0.000 14.158 29.431 -8.138 -9CO C1 C C 0.000 15.441 29.422 -8.389 -9CO N1 N NH1 0.000 16.348 29.608 -7.427 -9CO H13 H H 0.000 16.168 29.837 -6.460 -9CO N2 N NH1 0.000 15.915 29.219 -9.676 -9CO H14 H H 0.000 15.356 29.070 -10.504 -9CO C3 C CH1 0.000 17.370 29.261 -9.613 -9CO H15 H H 0.000 17.783 30.092 -10.202 -9CO C2 C CH1 0.000 17.697 29.408 -8.074 -9CO H12 H H 0.000 18.300 30.315 -7.925 -9CO C5 C CH2 0.000 18.476 28.200 -7.529 -9CO H11 H H 0.000 18.245 27.984 -6.484 -9CO H10 H H 0.000 19.556 28.304 -7.648 -9CO S1 S S2 0.000 17.873 26.832 -8.584 -9CO C4 C CH1 0.000 17.969 27.896 -10.040 -9CO H9 H H 0.000 19.039 28.076 -10.215 -9CO C6 C CH2 0.000 17.424 27.245 -11.345 -9CO H7 H H 0.000 17.352 28.048 -12.081 -9CO H8 H H 0.000 16.423 26.879 -11.109 -9CO C7 C CH2 0.000 18.258 26.113 -11.910 -9CO H5 H H 0.000 18.413 25.339 -11.155 -9CO H6 H H 0.000 19.226 26.486 -12.251 -9CO C8 C CH2 0.000 17.481 25.519 -13.108 -9CO H3 H H 0.000 17.297 26.315 -13.833 -9CO H4 H H 0.000 16.527 25.130 -12.746 -9CO C9 C CH2 0.000 18.294 24.362 -13.793 -9CO H1 H H 0.000 17.701 23.931 -14.602 -9CO H2 H H 0.000 18.517 23.588 -13.055 -9CO C10 C C 0.000 19.554 24.902 -14.338 -9CO O2 O O 0.000 19.601 26.018 -15.001 -9CO N3 N NH1 0.000 20.649 24.104 -14.098 -9CO H16 H H 0.000 20.552 23.177 -13.709 -9CO C11 C CH2 0.000 22.002 24.679 -14.443 -9CO H17 H H 0.000 22.774 24.413 -13.718 -9CO H18 H H 0.000 21.983 25.763 -14.571 -9CO C12 C CH2 0.000 22.299 24.031 -15.745 -9CO H19 H H 0.000 21.408 23.983 -16.374 -9CO H20 H H 0.000 22.698 23.024 -15.603 -9CO C13 C CH2 0.000 23.363 24.916 -16.425 -9CO H21 H H 0.000 22.965 25.925 -16.552 -9CO H22 H H 0.000 23.608 24.497 -17.403 -9CO O3 O O2 0.000 24.557 24.966 -15.606 -9CO C19 C CT 0.000 25.701 24.742 -16.510 -9CO C30 C CR6 0.000 26.742 25.130 -15.516 -9CO N5 N NR6 0.000 28.018 25.015 -15.958 -9CO C34 C CR6 0.000 29.126 25.212 -15.283 -9CO C33 C CR16 0.000 28.937 25.562 -13.975 -9CO H36 H H 0.000 29.803 25.705 -13.340 -9CO C32 C CR16 0.000 27.716 25.733 -13.454 -9CO H35 H H 0.000 27.613 26.072 -12.431 -9CO C31 C CR16 0.000 26.594 25.484 -14.201 -9CO H34 H H 0.000 25.608 25.566 -13.760 -9CO C35 C CR6 0.000 30.351 24.859 -16.055 -9CO N6 N NR6 0.000 30.308 24.370 -17.295 -9CO C39 C CR16 0.000 31.329 23.944 -18.038 -9CO H40 H H 0.000 31.165 23.660 -19.070 -9CO C38 C CR16 0.000 32.524 23.868 -17.525 -9CO H39 H H 0.000 33.380 23.525 -18.093 -9CO C37 C CR16 0.000 32.613 24.238 -16.267 -9CO H38 H H 0.000 33.581 24.208 -15.782 -9CO C36 C CR16 0.000 31.544 24.654 -15.557 -9CO H37 H H 0.000 31.683 24.831 -14.498 -9CO CO1 CO CO 0.000 28.321 24.432 -18.257 -9CO O4 O OH1 0.000 28.422 23.124 -20.392 -9CO HO4 H H 0.000 27.641 22.968 -21.072 -9CO N7 N NR6 0.000 28.933 25.893 -19.952 -9CO C29 C CR16 0.000 30.072 25.989 -20.655 -9CO H33 H H 0.000 30.869 25.286 -20.445 -9CO C28 C CR16 0.000 30.268 26.908 -21.598 -9CO H32 H H 0.000 31.197 26.965 -22.151 -9CO C27 C CR16 0.000 29.277 27.745 -21.826 -9CO H31 H H 0.000 29.376 28.508 -22.588 -9CO C26 C CR16 0.000 28.154 27.652 -21.119 -9CO H30 H H 0.000 27.360 28.356 -21.336 -9CO C25 C CR6 0.000 27.940 26.740 -20.151 -9CO N8 N NR6 0.000 26.708 25.808 -18.492 -9CO C24 C CR6 0.000 26.828 26.710 -19.429 -9CO C23 C CR16 0.000 25.840 27.554 -19.589 -9CO H29 H H 0.000 25.863 28.286 -20.387 -9CO C22 C CR16 0.000 24.814 27.495 -18.758 -9CO H28 H H 0.000 24.005 28.207 -18.869 -9CO C21 C CR16 0.000 24.747 26.584 -17.788 -9CO H27 H H 0.000 23.912 26.597 -17.098 -9CO C20 C CR6 0.000 25.695 25.657 -17.657 -9CO N4 N NR6 0.000 26.979 22.799 -17.466 -9CO C14 C CR16 0.000 27.158 21.452 -17.661 -9CO H23 H H 0.000 28.012 21.113 -18.234 -9CO C18 C CR6 0.000 25.930 23.318 -16.773 -9CO C17 C CR16 0.000 25.104 22.301 -16.305 -9CO H26 H H 0.000 24.242 22.622 -15.733 -9CO C16 C CR16 0.000 25.235 20.965 -16.470 -9CO H25 H H 0.000 24.509 20.273 -16.061 -9CO C15 C CR16 0.000 26.297 20.532 -17.158 -9CO H24 H H 0.000 26.466 19.473 -17.310 +9CO CO1 CO1 CO CO 2.00 28.285 24.666 -18.142 +9CO C10 C10 C C 0 19.378 24.757 -14.280 +9CO O2 O2 O O 0 19.617 25.381 -15.325 +9CO C9 C9 C CH2 0 17.948 24.472 -13.871 +9CO C8 C8 C CH2 0 17.264 25.663 -13.207 +9CO C7 C7 C CH2 0 17.749 26.034 -11.796 +9CO C6 C6 C CH2 0 17.095 27.288 -11.201 +9CO C4 C4 C CH1 0 17.769 27.898 -9.966 +9CO S1 S1 S S2 0 17.524 26.888 -8.473 +9CO C5 C5 C CH2 0 18.258 28.177 -7.477 +9CO C2 C2 C CH1 0 17.683 29.492 -8.005 +9CO N1 N1 N NH1 0 16.411 29.836 -7.408 +9CO C1 C1 C CR5 0 15.398 29.872 -8.293 +9CO O1 O1 O O 0 14.212 30.125 -8.034 +9CO N2 N2 N NH1 0 15.901 29.595 -9.510 +9CO C3 C3 C CH1 0 17.325 29.333 -9.506 +9CO N3 N3 N NH1 0 20.363 24.333 -13.467 +9CO C11 C11 C CH2 0 21.799 24.544 -13.619 +9CO C12 C12 C CH2 0 22.454 23.645 -14.682 +9CO C13 C13 C CH2 0 23.033 24.352 -15.895 +9CO C14 C14 C CR16 0 27.512 21.943 -18.117 +9CO C15 C15 C CR16 0 26.958 20.772 -17.700 +9CO C16 C16 C CR16 0 25.889 20.832 -16.850 +9CO C17 C17 C CR16 0 25.419 22.063 -16.443 +9CO C18 C18 C CR6 0 26.007 23.225 -16.925 +9CO C19 C19 C CT 0 25.606 24.676 -16.534 +9CO C20 C20 C CR6 0 25.516 25.670 -17.718 +9CO C21 C21 C CR16 0 24.395 26.353 -18.172 +9CO C22 C22 C CR16 0 24.503 27.224 -19.236 +9CO C23 C23 C CR16 0 25.725 27.412 -19.837 +9CO C24 C24 C CR6 0 26.821 26.722 -19.337 +9CO C25 C25 C CR6 0 28.205 26.839 -19.873 +9CO C26 C26 C CR16 0 28.532 27.504 -21.057 +9CO C27 C27 C CR16 0 29.847 27.561 -21.455 +9CO C28 C28 C CR16 0 30.807 26.976 -20.672 +9CO C29 C29 C CR16 0 30.417 26.357 -19.507 +9CO C30 C30 C CR6 0 26.793 25.180 -15.680 +9CO C31 C31 C CR16 0 26.743 25.960 -14.534 +9CO C32 C32 C CR16 0 27.926 26.316 -13.907 +9CO C33 C33 C CR16 0 29.134 25.909 -14.436 +9CO C34 C34 C CR6 0 29.121 25.147 -15.599 +9CO C35 C35 C CR6 0 30.314 24.595 -16.301 +9CO C36 C36 C CR16 0 31.623 24.695 -15.834 +9CO C37 C37 C CR16 0 32.638 24.109 -16.561 +9CO C38 C38 C CR16 0 32.334 23.426 -17.714 +9CO C39 C39 C CR16 0 31.015 23.332 -18.095 +9CO N4 N4 N NRD6 1 27.079 23.158 -17.736 +9CO N5 N5 N NRD6 1 27.975 24.842 -16.219 +9CO N6 N6 N NRD6 1 30.010 23.932 -17.435 +9CO N7 N7 N NRD6 1 29.137 26.246 -19.102 +9CO N8 N8 N NRD6 1 26.708 25.851 -18.321 +9CO O3 O3 O O2 0 24.433 24.713 -15.670 +9CO O4 O4 O O -1 28.425 24.071 -19.949 +9CO H1 H1 H H 0 17.931 23.706 -13.258 +9CO H2 H2 H H 0 17.437 24.222 -14.671 +9CO H3 H3 H H 0 16.300 25.479 -13.159 +9CO H4 H4 H H 0 17.379 26.447 -13.788 +9CO H5 H5 H H 0 18.723 26.165 -11.827 +9CO H6 H6 H H 0 17.578 25.274 -11.199 +9CO H7 H7 H H 0 16.171 27.066 -10.964 +9CO H8 H8 H H 0 17.057 27.977 -11.899 +9CO H9 H9 H H 0 18.753 27.935 -10.149 +9CO H10 H10 H H 0 19.244 28.169 -7.565 +9CO H11 H11 H H 0 18.024 28.055 -6.523 +9CO H12 H12 H H 0 18.328 30.228 -7.877 +9CO H13 H13 H H 0 16.295 30.004 -6.570 +9CO H14 H14 H H 0 15.402 29.595 -10.215 +9CO H15 H15 H H 0 17.789 30.020 -10.042 +9CO H16 H16 H H 0 20.146 23.873 -12.752 +9CO H17 H17 H H 0 21.956 25.486 -13.839 +9CO H18 H18 H H 0 22.231 24.373 -12.757 +9CO H19 H19 H H 0 23.173 23.135 -14.249 +9CO H20 H20 H H 0 21.785 22.996 -14.993 +9CO H21 H21 H H 0 22.512 25.163 -16.089 +9CO H22 H22 H H 0 22.972 23.763 -16.678 +9CO H23 H23 H H 0 28.250 21.899 -18.699 +9CO H24 H24 H H 0 27.301 19.944 -17.990 +9CO H25 H25 H H 0 25.481 20.039 -16.541 +9CO H26 H26 H H 0 24.701 22.104 -15.871 +9CO H27 H27 H H 0 23.577 26.226 -17.777 +9CO H28 H28 H H 0 23.741 27.685 -19.554 +9CO H29 H29 H H 0 25.812 28.010 -20.559 +9CO H30 H30 H H 0 27.862 27.896 -21.591 +9CO H31 H31 H H 0 30.084 28.001 -22.254 +9CO H32 H32 H H 0 31.716 27.006 -20.920 +9CO H33 H33 H H 0 31.081 25.957 -18.979 +9CO H34 H34 H H 0 25.925 26.232 -14.182 +9CO H35 H35 H H 0 27.907 26.839 -13.119 +9CO H36 H36 H H 0 29.944 26.147 -14.019 +9CO H37 H37 H H 0 31.818 25.167 -15.042 +9CO H38 H38 H H 0 33.532 24.176 -16.268 +9CO H39 H39 H H 0 33.013 23.017 -18.226 +9CO H40 H40 H H 0 30.809 22.883 -18.899 loop_ _chem_comp_tree.comp_id @@ -120,225 +120,322 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -9CO O1 n/a C1 START -9CO C1 O1 N2 . -9CO N1 C1 H13 . -9CO H13 N1 . . -9CO N2 C1 C3 . -9CO H14 N2 . . -9CO C3 N2 C4 . -9CO H15 C3 . . -9CO C2 C3 C5 . -9CO H12 C2 . . -9CO C5 C2 S1 . -9CO H11 C5 . . -9CO H10 C5 . . -9CO S1 C5 . . -9CO C4 C3 C6 . -9CO H9 C4 . . -9CO C6 C4 C7 . -9CO H7 C6 . . -9CO H8 C6 . . -9CO C7 C6 C8 . -9CO H5 C7 . . -9CO H6 C7 . . -9CO C8 C7 C9 . -9CO H3 C8 . . -9CO H4 C8 . . -9CO C9 C8 C10 . -9CO H1 C9 . . -9CO H2 C9 . . -9CO C10 C9 N3 . -9CO O2 C10 . . -9CO N3 C10 C11 . -9CO H16 N3 . . -9CO C11 N3 C12 . -9CO H17 C11 . . -9CO H18 C11 . . +9CO O1 n/a C1 START +9CO C1 O1 N2 . +9CO N1 C1 H13 . +9CO H13 N1 . . +9CO N2 C1 C3 . +9CO H14 N2 . . +9CO C3 N2 C4 . +9CO H15 C3 . . +9CO C2 C3 C5 . +9CO H12 C2 . . +9CO C5 C2 S1 . +9CO H11 C5 . . +9CO H10 C5 . . +9CO S1 C5 . . +9CO C4 C3 C6 . +9CO H9 C4 . . +9CO C6 C4 C7 . +9CO H7 C6 . . +9CO H8 C6 . . +9CO C7 C6 C8 . +9CO H5 C7 . . +9CO H6 C7 . . +9CO C8 C7 C9 . +9CO H3 C8 . . +9CO H4 C8 . . +9CO C9 C8 C10 . +9CO H1 C9 . . +9CO H2 C9 . . +9CO C10 C9 N3 . +9CO O2 C10 . . +9CO N3 C10 C11 . +9CO H16 N3 . . +9CO C11 N3 C12 . +9CO H17 C11 . . +9CO H18 C11 . . 9CO C12 C11 C13 . -9CO H19 C12 . . -9CO H20 C12 . . -9CO C13 C12 O3 . -9CO H21 C13 . . -9CO H22 C13 . . -9CO O3 C13 C19 . -9CO C19 O3 C30 . -9CO C30 C19 N5 . -9CO N5 C30 C34 . -9CO C34 N5 C35 . +9CO H19 C12 . . +9CO H20 C12 . . +9CO C13 C12 O3 . +9CO H21 C13 . . +9CO H22 C13 . . +9CO O3 C13 C19 . +9CO C19 O3 C30 . +9CO C30 C19 N5 . +9CO N5 C30 C34 . +9CO C34 N5 C35 . 9CO C33 C34 C32 . -9CO H36 C33 . . +9CO H36 C33 . . 9CO C32 C33 C31 . -9CO H35 C32 . . +9CO H35 C32 . . 9CO C31 C32 H34 . -9CO H34 C31 . . -9CO C35 C34 N6 . -9CO N6 C35 CO1 . -9CO C39 N6 C38 . -9CO H40 C39 . . +9CO H34 C31 . . +9CO C35 C34 N6 . +9CO N6 C35 CO1 . +9CO C39 N6 C38 . +9CO H40 C39 . . 9CO C38 C39 C37 . -9CO H39 C38 . . +9CO H39 C38 . . 9CO C37 C38 C36 . -9CO H38 C37 . . +9CO H38 C37 . . 9CO C36 C37 H37 . -9CO H37 C36 . . -9CO CO1 N6 N4 . -9CO O4 CO1 HO4 . -9CO HO4 O4 . . -9CO N7 CO1 C25 . -9CO C29 N7 C28 . -9CO H33 C29 . . +9CO H37 C36 . . +9CO CO1 N6 N4 . +9CO O4 CO1 HO4 . +9CO HO4 O4 . . +9CO N7 CO1 C25 . +9CO C29 N7 C28 . +9CO H33 C29 . . 9CO C28 C29 C27 . -9CO H32 C28 . . +9CO H32 C28 . . 9CO C27 C28 C26 . -9CO H31 C27 . . +9CO H31 C27 . . 9CO C26 C27 H30 . -9CO H30 C26 . . -9CO C25 N7 . . -9CO N8 CO1 C20 . -9CO C24 N8 C23 . +9CO H30 C26 . . +9CO C25 N7 . . +9CO N8 CO1 C20 . +9CO C24 N8 C23 . 9CO C23 C24 C22 . -9CO H29 C23 . . +9CO H29 C23 . . 9CO C22 C23 C21 . -9CO H28 C22 . . +9CO H28 C22 . . 9CO C21 C22 H27 . -9CO H27 C21 . . -9CO C20 N8 . . -9CO N4 CO1 C18 . -9CO C14 N4 H23 . -9CO H23 C14 . . -9CO C18 N4 C17 . +9CO H27 C21 . . +9CO C20 N8 . . +9CO N4 CO1 C18 . +9CO C14 N4 H23 . +9CO H23 C14 . . +9CO C18 N4 C17 . 9CO C17 C18 C16 . -9CO H26 C17 . . +9CO H26 C17 . . 9CO C16 C17 C15 . -9CO H25 C16 . . +9CO H25 C16 . . 9CO C15 C16 H24 . -9CO H24 C15 . END -9CO C4 S1 . ADD -9CO C2 N1 . ADD -9CO CO1 N5 . ADD -9CO C14 C15 . ADD -9CO C18 C19 . ADD -9CO C19 C20 . ADD -9CO C20 C21 . ADD -9CO C24 C25 . ADD -9CO C25 C26 . ADD -9CO C30 C31 . ADD -9CO C35 C36 . ADD +9CO H24 C15 . END +9CO C4 S1 . ADD +9CO C2 N1 . ADD +9CO CO1 N5 . ADD +9CO C14 C15 . ADD +9CO C18 C19 . ADD +9CO C19 C20 . ADD +9CO C20 C21 . ADD +9CO C24 C25 . ADD +9CO C25 C26 . ADD +9CO C30 C31 . ADD +9CO C35 C36 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9CO C10 C(CCHH)(NCH)(O) +9CO O2 O(CCN) +9CO C9 C(CCHH)(CNO)(H)2 +9CO C8 C(CCHH)2(H)2 +9CO C7 C(CC[5]HH)(CCHH)(H)2 +9CO C6 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +9CO C4 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +9CO S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +9CO C5 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +9CO C2 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +9CO N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +9CO C1 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +9CO O1 O(C[5]N[5]2) +9CO N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +9CO C3 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +9CO N3 N(CCHH)(CCO)(H) +9CO C11 C(CCHH)(NCH)(H)2 +9CO C12 C(CHHN)(CHHO)(H)2 +9CO C13 C(CCHH)(OC)(H)2 +9CO C14 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +9CO C15 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +9CO C16 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +9CO C17 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +9CO C18 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[6a]2O){1|C<3>,2|H<1>} +9CO C19 C(C[6a]C[6a]N[6a])3(OC) +9CO C20 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[6a]2O){1|H<1>,2|C<3>} +9CO C21 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +9CO C22 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<2>} +9CO C23 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +9CO C24 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|C<4>,2|H<1>,3|C<3>} +9CO C25 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +9CO C26 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +9CO C27 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +9CO C28 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +9CO C29 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +9CO C30 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[6a]2O){1|H<1>,2|C<3>} +9CO C31 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +9CO C32 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<2>} +9CO C33 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +9CO C34 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|C<4>,2|H<1>,3|C<3>} +9CO C35 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +9CO C36 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +9CO C37 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +9CO C38 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +9CO C39 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +9CO N4 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +9CO N5 N[6a](C[6a]C[6a]2)(C[6a]C[6a]C){1|N<2>,2|C<3>,2|H<1>} +9CO N6 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +9CO N7 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +9CO N8 N[6a](C[6a]C[6a]2)(C[6a]C[6a]C){1|N<2>,2|C<3>,2|H<1>} +9CO O3 O(CC[6a]3)(CCHH) +9CO O4 O +9CO H1 H(CCCH) +9CO H2 H(CCCH) +9CO H3 H(CCCH) +9CO H4 H(CCCH) +9CO H5 H(CCCH) +9CO H6 H(CCCH) +9CO H7 H(CC[5]CH) +9CO H8 H(CC[5]CH) +9CO H9 H(C[5]C[5,5]S[5]C) +9CO H10 H(C[5]C[5,5]S[5]H) +9CO H11 H(C[5]C[5,5]S[5]H) +9CO H12 H(C[5,5]C[5,5]C[5]N[5]) +9CO H13 H(N[5]C[5,5]C[5]) +9CO H14 H(N[5]C[5,5]C[5]) +9CO H15 H(C[5,5]C[5,5]C[5]N[5]) +9CO H16 H(NCC) +9CO H17 H(CCHN) +9CO H18 H(CCHN) +9CO H19 H(CCCH) +9CO H20 H(CCCH) +9CO H21 H(CCHO) +9CO H22 H(CCHO) +9CO H23 H(C[6a]C[6a]N[6a]) +9CO H24 H(C[6a]C[6a]2) +9CO H25 H(C[6a]C[6a]2) +9CO H26 H(C[6a]C[6a]2) +9CO H27 H(C[6a]C[6a]2) +9CO H28 H(C[6a]C[6a]2) +9CO H29 H(C[6a]C[6a]2) +9CO H30 H(C[6a]C[6a]2) +9CO H31 H(C[6a]C[6a]2) +9CO H32 H(C[6a]C[6a]2) +9CO H33 H(C[6a]C[6a]N[6a]) +9CO H34 H(C[6a]C[6a]2) +9CO H35 H(C[6a]C[6a]2) +9CO H36 H(C[6a]C[6a]2) +9CO H37 H(C[6a]C[6a]2) +9CO H38 H(C[6a]C[6a]2) +9CO H39 H(C[6a]C[6a]2) +9CO H40 H(C[6a]C[6a]N[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -9CO C27 C28 double 1.390 0.020 1.390 0.020 -9CO C26 C27 single 1.390 0.020 1.390 0.020 -9CO C28 C29 single 1.390 0.020 1.390 0.020 -9CO C25 C26 double 1.390 0.020 1.390 0.020 -9CO C29 N7 double 1.337 0.020 1.337 0.020 -9CO C25 N7 single 1.410 0.020 1.410 0.020 -9CO C24 C25 single 1.487 0.020 1.487 0.020 -9CO N7 CO1 single 1.890 0.020 1.890 0.020 -9CO C23 C24 double 1.390 0.020 1.390 0.020 -9CO C22 C23 single 1.390 0.020 1.390 0.020 -9CO C24 N8 single 1.410 0.020 1.410 0.020 -9CO C21 C22 double 1.390 0.020 1.390 0.020 -9CO N8 CO1 single 1.890 0.020 1.890 0.020 -9CO C20 N8 double 1.337 0.020 1.337 0.020 -9CO N4 CO1 single 1.890 0.020 1.890 0.020 -9CO CO1 N6 single 1.890 0.020 1.890 0.020 -9CO CO1 N5 single 1.890 0.020 1.890 0.020 -9CO C38 C39 double 1.390 0.020 1.390 0.020 -9CO C39 N6 single 1.337 0.020 1.337 0.020 -9CO C20 C21 single 1.390 0.020 1.390 0.020 -9CO C14 N4 double 1.337 0.020 1.337 0.020 -9CO C14 C15 single 1.390 0.020 1.390 0.020 -9CO C19 C20 single 1.500 0.020 1.500 0.020 -9CO C37 C38 single 1.390 0.020 1.390 0.020 -9CO C18 N4 single 1.410 0.020 1.410 0.020 -9CO N6 C35 double 1.337 0.020 1.337 0.020 -9CO C15 C16 double 1.390 0.020 1.390 0.020 -9CO C18 C19 single 1.500 0.020 1.500 0.020 -9CO C17 C18 double 1.390 0.020 1.390 0.020 -9CO C19 O3 single 1.426 0.020 1.426 0.020 -9CO C30 C19 single 1.500 0.020 1.500 0.020 -9CO C16 C17 single 1.390 0.020 1.390 0.020 -9CO C13 C12 single 1.524 0.020 1.524 0.020 -9CO O3 C13 single 1.426 0.020 1.426 0.020 -9CO C36 C37 double 1.390 0.020 1.390 0.020 -9CO C35 C36 single 1.390 0.020 1.390 0.020 -9CO C35 C34 single 1.487 0.020 1.487 0.020 -9CO N5 C30 double 1.337 0.020 1.337 0.020 -9CO C34 N5 single 1.410 0.020 1.410 0.020 -9CO C12 C11 single 1.524 0.020 1.524 0.020 -9CO C30 C31 single 1.390 0.020 1.390 0.020 -9CO C33 C34 double 1.390 0.020 1.390 0.020 -9CO O2 C10 double 1.220 0.020 1.220 0.020 -9CO C11 N3 single 1.450 0.020 1.450 0.020 -9CO N3 C10 single 1.330 0.020 1.330 0.020 -9CO C10 C9 single 1.510 0.020 1.510 0.020 -9CO C31 C32 double 1.390 0.020 1.390 0.020 -9CO C32 C33 single 1.390 0.020 1.390 0.020 -9CO C9 C8 single 1.524 0.020 1.524 0.020 -9CO C8 C7 single 1.524 0.020 1.524 0.020 -9CO C7 C6 single 1.524 0.020 1.524 0.020 -9CO C6 C4 single 1.524 0.020 1.524 0.020 -9CO C4 C3 single 1.524 0.020 1.524 0.020 -9CO C4 S1 single 1.765 0.020 1.765 0.020 -9CO C3 N2 single 1.450 0.020 1.450 0.020 -9CO N2 C1 single 1.330 0.020 1.330 0.020 -9CO C2 C3 single 1.524 0.020 1.524 0.020 -9CO S1 C5 single 1.762 0.020 1.762 0.020 -9CO C1 O1 double 1.220 0.020 1.220 0.020 -9CO N1 C1 single 1.330 0.020 1.330 0.020 -9CO C5 C2 single 1.524 0.020 1.524 0.020 -9CO C2 N1 single 1.450 0.020 1.450 0.020 -9CO O4 CO1 single 1.924 0.020 1.924 0.020 -9CO H1 C9 single 1.089 0.010 0.989 0.005 -9CO H2 C9 single 1.089 0.010 0.989 0.005 -9CO H3 C8 single 1.089 0.010 0.989 0.005 -9CO H4 C8 single 1.089 0.010 0.989 0.005 -9CO H5 C7 single 1.089 0.010 0.989 0.005 -9CO H6 C7 single 1.089 0.010 0.989 0.005 -9CO H7 C6 single 1.089 0.010 0.989 0.005 -9CO H8 C6 single 1.089 0.010 0.989 0.005 -9CO H9 C4 single 1.089 0.010 0.989 0.005 -9CO H10 C5 single 1.089 0.010 0.989 0.005 -9CO H11 C5 single 1.089 0.010 0.989 0.005 -9CO H12 C2 single 1.089 0.010 0.989 0.005 -9CO H13 N1 single 1.016 0.010 0.899 0.007 -9CO H14 N2 single 1.016 0.010 0.899 0.007 -9CO H15 C3 single 1.089 0.010 0.989 0.005 -9CO H16 N3 single 1.016 0.010 0.899 0.007 -9CO H17 C11 single 1.089 0.010 0.989 0.005 -9CO H18 C11 single 1.089 0.010 0.989 0.005 -9CO H19 C12 single 1.089 0.010 0.989 0.005 -9CO H20 C12 single 1.089 0.010 0.989 0.005 -9CO H21 C13 single 1.089 0.010 0.989 0.005 -9CO H22 C13 single 1.089 0.010 0.989 0.005 -9CO H23 C14 single 1.082 0.013 0.975 0.010 -9CO H24 C15 single 1.082 0.013 0.975 0.010 -9CO H25 C16 single 1.082 0.013 0.975 0.010 -9CO H26 C17 single 1.082 0.013 0.975 0.010 -9CO H27 C21 single 1.082 0.013 0.975 0.010 -9CO H28 C22 single 1.082 0.013 0.975 0.010 -9CO H29 C23 single 1.082 0.013 0.975 0.010 -9CO H30 C26 single 1.082 0.013 0.975 0.010 -9CO H31 C27 single 1.082 0.013 0.975 0.010 -9CO H32 C28 single 1.082 0.013 0.975 0.010 -9CO H33 C29 single 1.082 0.013 0.975 0.010 -9CO H34 C31 single 1.082 0.013 0.975 0.010 -9CO H35 C32 single 1.082 0.013 0.975 0.010 -9CO H36 C33 single 1.082 0.013 0.975 0.010 -9CO H37 C36 single 1.082 0.013 0.975 0.010 -9CO H38 C37 single 1.082 0.013 0.975 0.010 -9CO H39 C38 single 1.082 0.013 0.975 0.010 -9CO H40 C39 single 1.082 0.013 0.975 0.010 -9CO HO4 O4 single 0.970 0.012 0.839 0.014 +9CO N7 CO1 SINGLE n 1.95 0.03 1.95 0.03 +9CO N8 CO1 SINGLE n 1.95 0.03 1.95 0.03 +9CO CO1 N4 SINGLE n 1.95 0.03 1.95 0.03 +9CO CO1 N6 SINGLE n 1.95 0.03 1.95 0.03 +9CO CO1 N5 SINGLE n 1.94 0.03 1.94 0.03 +9CO CO1 O4 SINGLE n 1.9 0.02 1.9 0.02 +9CO C27 C28 SINGLE y 1.373 0.0140 1.373 0.0140 +9CO C26 C27 DOUBLE y 1.379 0.0146 1.379 0.0146 +9CO C28 C29 DOUBLE y 1.376 0.0147 1.376 0.0147 +9CO C25 C26 SINGLE y 1.384 0.0155 1.384 0.0155 +9CO C29 N7 SINGLE y 1.341 0.0174 1.341 0.0174 +9CO C25 N7 DOUBLE y 1.344 0.0153 1.344 0.0153 +9CO C24 C25 SINGLE n 1.487 0.0100 1.487 0.0100 +9CO C23 C24 DOUBLE y 1.387 0.0108 1.387 0.0108 +9CO C22 C23 SINGLE y 1.379 0.0100 1.379 0.0100 +9CO C24 N8 SINGLE y 1.345 0.0100 1.345 0.0100 +9CO C21 C22 DOUBLE y 1.381 0.0125 1.381 0.0125 +9CO C20 N8 DOUBLE y 1.343 0.0122 1.343 0.0122 +9CO C38 C39 DOUBLE y 1.376 0.0147 1.376 0.0147 +9CO C39 N6 SINGLE y 1.341 0.0174 1.341 0.0174 +9CO C20 C21 SINGLE y 1.383 0.0100 1.383 0.0100 +9CO C14 N4 DOUBLE y 1.342 0.0111 1.342 0.0111 +9CO C14 C15 SINGLE y 1.373 0.0197 1.373 0.0197 +9CO C19 C20 SINGLE n 1.537 0.0100 1.537 0.0100 +9CO C37 C38 SINGLE y 1.373 0.0140 1.373 0.0140 +9CO C18 N4 SINGLE y 1.339 0.0100 1.339 0.0100 +9CO C35 N6 DOUBLE y 1.344 0.0153 1.344 0.0153 +9CO C15 C16 DOUBLE y 1.373 0.0137 1.373 0.0137 +9CO C18 C19 SINGLE n 1.537 0.0100 1.537 0.0100 +9CO C17 C18 DOUBLE y 1.382 0.0100 1.382 0.0100 +9CO C19 O3 SINGLE n 1.445 0.0100 1.445 0.0100 +9CO C19 C30 SINGLE n 1.537 0.0100 1.537 0.0100 +9CO C16 C17 SINGLE y 1.381 0.0133 1.381 0.0133 +9CO C12 C13 SINGLE n 1.511 0.0142 1.511 0.0142 +9CO C13 O3 SINGLE n 1.430 0.0200 1.430 0.0200 +9CO C36 C37 DOUBLE y 1.379 0.0146 1.379 0.0146 +9CO C35 C36 SINGLE y 1.384 0.0155 1.384 0.0155 +9CO C34 C35 SINGLE n 1.487 0.0100 1.487 0.0100 +9CO C30 N5 SINGLE y 1.343 0.0122 1.343 0.0122 +9CO C34 N5 DOUBLE y 1.345 0.0100 1.345 0.0100 +9CO C11 C12 SINGLE n 1.519 0.0200 1.519 0.0200 +9CO C30 C31 DOUBLE y 1.383 0.0100 1.383 0.0100 +9CO C33 C34 SINGLE y 1.387 0.0108 1.387 0.0108 +9CO C10 O2 DOUBLE n 1.234 0.0183 1.234 0.0183 +9CO N3 C11 SINGLE n 1.456 0.0106 1.456 0.0106 +9CO C10 N3 SINGLE n 1.338 0.0100 1.338 0.0100 +9CO C10 C9 SINGLE n 1.510 0.0100 1.510 0.0100 +9CO C31 C32 SINGLE y 1.381 0.0125 1.381 0.0125 +9CO C32 C33 DOUBLE y 1.379 0.0100 1.379 0.0100 +9CO C9 C8 SINGLE n 1.517 0.0200 1.517 0.0200 +9CO C8 C7 SINGLE n 1.521 0.0200 1.521 0.0200 +9CO C7 C6 SINGLE n 1.530 0.0100 1.530 0.0100 +9CO C6 C4 SINGLE n 1.519 0.0178 1.519 0.0178 +9CO C4 C3 SINGLE n 1.556 0.0200 1.556 0.0200 +9CO C4 S1 SINGLE n 1.818 0.0148 1.818 0.0148 +9CO N2 C3 SINGLE n 1.446 0.0100 1.446 0.0100 +9CO C1 N2 SINGLE n 1.346 0.0100 1.346 0.0100 +9CO C2 C3 SINGLE n 1.547 0.0194 1.547 0.0194 +9CO S1 C5 SINGLE n 1.787 0.0200 1.787 0.0200 +9CO C1 O1 DOUBLE n 1.240 0.0100 1.240 0.0100 +9CO N1 C1 SINGLE n 1.346 0.0100 1.346 0.0100 +9CO C5 C2 SINGLE n 1.529 0.0100 1.529 0.0100 +9CO C2 N1 SINGLE n 1.447 0.0100 1.447 0.0100 +9CO C9 H1 SINGLE n 1.092 0.0100 0.981 0.0172 +9CO C9 H2 SINGLE n 1.092 0.0100 0.981 0.0172 +9CO C8 H3 SINGLE n 1.092 0.0100 0.982 0.0161 +9CO C8 H4 SINGLE n 1.092 0.0100 0.982 0.0161 +9CO C7 H5 SINGLE n 1.092 0.0100 0.982 0.0163 +9CO C7 H6 SINGLE n 1.092 0.0100 0.982 0.0163 +9CO C6 H7 SINGLE n 1.092 0.0100 0.980 0.0163 +9CO C6 H8 SINGLE n 1.092 0.0100 0.980 0.0163 +9CO C4 H9 SINGLE n 1.092 0.0100 1.000 0.0100 +9CO C5 H10 SINGLE n 1.092 0.0100 0.990 0.0100 +9CO C5 H11 SINGLE n 1.092 0.0100 0.990 0.0100 +9CO C2 H12 SINGLE n 1.092 0.0100 0.987 0.0184 +9CO N1 H13 SINGLE n 1.013 0.0120 0.863 0.0172 +9CO N2 H14 SINGLE n 1.013 0.0120 0.863 0.0172 +9CO C3 H15 SINGLE n 1.092 0.0100 0.987 0.0184 +9CO N3 H16 SINGLE n 1.013 0.0120 0.874 0.0200 +9CO C11 H17 SINGLE n 1.092 0.0100 0.979 0.0175 +9CO C11 H18 SINGLE n 1.092 0.0100 0.979 0.0175 +9CO C12 H19 SINGLE n 1.092 0.0100 0.982 0.0161 +9CO C12 H20 SINGLE n 1.092 0.0100 0.982 0.0161 +9CO C13 H21 SINGLE n 1.092 0.0100 0.983 0.0114 +9CO C13 H22 SINGLE n 1.092 0.0100 0.983 0.0114 +9CO C14 H23 SINGLE n 1.085 0.0150 0.943 0.0157 +9CO C15 H24 SINGLE n 1.085 0.0150 0.943 0.0187 +9CO C16 H25 SINGLE n 1.085 0.0150 0.944 0.0160 +9CO C17 H26 SINGLE n 1.085 0.0150 0.931 0.0200 +9CO C21 H27 SINGLE n 1.085 0.0150 0.931 0.0200 +9CO C22 H28 SINGLE n 1.085 0.0150 0.946 0.0200 +9CO C23 H29 SINGLE n 1.085 0.0150 0.944 0.0200 +9CO C26 H30 SINGLE n 1.085 0.0150 0.944 0.0200 +9CO C27 H31 SINGLE n 1.085 0.0150 0.943 0.0195 +9CO C28 H32 SINGLE n 1.085 0.0150 0.943 0.0187 +9CO C29 H33 SINGLE n 1.085 0.0150 0.944 0.0200 +9CO C31 H34 SINGLE n 1.085 0.0150 0.931 0.0200 +9CO C32 H35 SINGLE n 1.085 0.0150 0.946 0.0200 +9CO C33 H36 SINGLE n 1.085 0.0150 0.944 0.0200 +9CO C36 H37 SINGLE n 1.085 0.0150 0.944 0.0200 +9CO C37 H38 SINGLE n 1.085 0.0150 0.943 0.0195 +9CO C38 H39 SINGLE n 1.085 0.0150 0.943 0.0187 +9CO C39 H40 SINGLE n 1.085 0.0150 0.944 0.0200 loop_ _chem_comp_angle.comp_id @@ -347,201 +444,200 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -9CO O1 C1 N1 123.000 3.000 -9CO O1 C1 N2 123.000 3.000 -9CO N1 C1 N2 120.000 3.000 -9CO C1 N1 H13 120.000 3.000 -9CO C1 N1 C2 121.500 3.000 -9CO H13 N1 C2 118.500 3.000 -9CO C1 N2 H14 120.000 3.000 -9CO C1 N2 C3 121.500 3.000 -9CO H14 N2 C3 118.500 3.000 -9CO N2 C3 H15 108.550 3.000 -9CO N2 C3 C2 110.000 3.000 -9CO N2 C3 C4 110.000 3.000 -9CO H15 C3 C2 108.340 3.000 -9CO H15 C3 C4 108.340 3.000 -9CO C2 C3 C4 111.000 3.000 -9CO C3 C2 H12 108.340 3.000 -9CO C3 C2 C5 111.000 3.000 -9CO C3 C2 N1 110.000 3.000 -9CO H12 C2 C5 108.340 3.000 -9CO H12 C2 N1 108.550 3.000 -9CO C5 C2 N1 110.000 3.000 -9CO C2 C5 H11 109.470 3.000 -9CO C2 C5 H10 109.470 3.000 -9CO C2 C5 S1 109.500 3.000 -9CO H11 C5 H10 107.900 3.000 -9CO H11 C5 S1 109.500 3.000 -9CO H10 C5 S1 109.500 3.000 -9CO C5 S1 C4 90.393 3.000 -9CO C3 C4 H9 108.340 3.000 -9CO C3 C4 C6 111.000 3.000 -9CO C3 C4 S1 109.500 3.000 -9CO H9 C4 C6 108.340 3.000 -9CO H9 C4 S1 109.500 3.000 -9CO C6 C4 S1 109.500 3.000 -9CO C4 C6 H7 109.470 3.000 -9CO C4 C6 H8 109.470 3.000 -9CO C4 C6 C7 111.000 3.000 -9CO H7 C6 H8 107.900 3.000 -9CO H7 C6 C7 109.470 3.000 -9CO H8 C6 C7 109.470 3.000 -9CO C6 C7 H5 109.470 3.000 -9CO C6 C7 H6 109.470 3.000 -9CO C6 C7 C8 111.000 3.000 -9CO H5 C7 H6 107.900 3.000 -9CO H5 C7 C8 109.470 3.000 -9CO H6 C7 C8 109.470 3.000 -9CO C7 C8 H3 109.470 3.000 -9CO C7 C8 H4 109.470 3.000 -9CO C7 C8 C9 111.000 3.000 -9CO H3 C8 H4 107.900 3.000 -9CO H3 C8 C9 109.470 3.000 -9CO H4 C8 C9 109.470 3.000 -9CO C8 C9 H1 109.470 3.000 -9CO C8 C9 H2 109.470 3.000 -9CO C8 C9 C10 109.470 3.000 -9CO H1 C9 H2 107.900 3.000 -9CO H1 C9 C10 109.470 3.000 -9CO H2 C9 C10 109.470 3.000 -9CO C9 C10 O2 120.500 3.000 -9CO C9 C10 N3 116.500 3.000 -9CO O2 C10 N3 123.000 3.000 -9CO C10 N3 H16 120.000 3.000 -9CO C10 N3 C11 121.500 3.000 -9CO H16 N3 C11 118.500 3.000 -9CO N3 C11 H17 109.470 3.000 -9CO N3 C11 H18 109.470 3.000 -9CO N3 C11 C12 112.000 3.000 -9CO H17 C11 H18 107.900 3.000 -9CO H17 C11 C12 109.470 3.000 -9CO H18 C11 C12 109.470 3.000 -9CO C11 C12 H19 109.470 3.000 -9CO C11 C12 H20 109.470 3.000 -9CO C11 C12 C13 111.000 3.000 -9CO H19 C12 H20 107.900 3.000 -9CO H19 C12 C13 109.470 3.000 -9CO H20 C12 C13 109.470 3.000 -9CO C12 C13 H21 109.470 3.000 -9CO C12 C13 H22 109.470 3.000 -9CO C12 C13 O3 109.470 3.000 -9CO H21 C13 H22 107.900 3.000 -9CO H21 C13 O3 109.470 3.000 -9CO H22 C13 O3 109.470 3.000 -9CO C13 O3 C19 111.800 3.000 -9CO O3 C19 C30 109.500 3.000 -9CO O3 C19 C18 109.500 3.000 -9CO O3 C19 C20 109.500 3.000 -9CO C18 C19 C20 109.500 3.000 -9CO C30 C19 C18 109.500 3.000 -9CO C30 C19 C20 109.500 3.000 -9CO C19 C30 N5 120.000 3.000 -9CO C19 C30 C31 120.000 3.000 -9CO N5 C30 C31 120.000 3.000 -9CO C30 N5 C34 120.000 3.000 -9CO C30 N5 CO1 120.000 3.000 -9CO C34 N5 CO1 120.000 3.000 -9CO N5 C34 C33 120.000 3.000 -9CO N5 C34 C35 120.000 3.000 -9CO C33 C34 C35 120.000 3.000 -9CO C34 C33 H36 120.000 3.000 -9CO C34 C33 C32 120.000 3.000 -9CO H36 C33 C32 120.000 3.000 -9CO C33 C32 H35 120.000 3.000 -9CO C33 C32 C31 120.000 3.000 -9CO H35 C32 C31 120.000 3.000 -9CO C32 C31 H34 120.000 3.000 -9CO C32 C31 C30 120.000 3.000 -9CO H34 C31 C30 120.000 3.000 -9CO C34 C35 N6 120.000 3.000 -9CO C34 C35 C36 120.000 3.000 -9CO N6 C35 C36 120.000 3.000 -9CO C35 N6 C39 120.000 3.000 -9CO C35 N6 CO1 120.000 3.000 -9CO C39 N6 CO1 120.000 3.000 -9CO N6 C39 H40 120.000 3.000 -9CO N6 C39 C38 120.000 3.000 -9CO H40 C39 C38 120.000 3.000 -9CO C39 C38 H39 120.000 3.000 -9CO C39 C38 C37 120.000 3.000 -9CO H39 C38 C37 120.000 3.000 -9CO C38 C37 H38 120.000 3.000 -9CO C38 C37 C36 120.000 3.000 -9CO H38 C37 C36 120.000 3.000 -9CO C37 C36 H37 120.000 3.000 -9CO C37 C36 C35 120.000 3.000 -9CO H37 C36 C35 120.000 3.000 -9CO N6 CO1 O4 90.000 3.000 -9CO N6 CO1 N7 90.000 3.000 -9CO N6 CO1 N8 90.000 3.000 -9CO N6 CO1 N4 90.000 3.000 -9CO N6 CO1 N5 90.000 3.000 -9CO O4 CO1 N7 90.000 3.000 -9CO O4 CO1 N8 90.000 3.000 -9CO N7 CO1 N8 90.000 3.000 -9CO O4 CO1 N4 90.000 3.000 -9CO N7 CO1 N4 90.000 3.000 -9CO N8 CO1 N4 90.000 3.000 -9CO O4 CO1 N5 90.000 3.000 -9CO N7 CO1 N5 90.000 3.000 -9CO N8 CO1 N5 90.000 3.000 -9CO N4 CO1 N5 90.000 3.000 -9CO CO1 O4 HO4 120.000 3.000 -9CO CO1 N7 C29 120.000 3.000 -9CO CO1 N7 C25 120.000 3.000 -9CO C29 N7 C25 120.000 3.000 -9CO N7 C29 H33 120.000 3.000 -9CO N7 C29 C28 120.000 3.000 -9CO H33 C29 C28 120.000 3.000 -9CO C29 C28 H32 120.000 3.000 -9CO C29 C28 C27 120.000 3.000 -9CO H32 C28 C27 120.000 3.000 -9CO C28 C27 H31 120.000 3.000 -9CO C28 C27 C26 120.000 3.000 -9CO H31 C27 C26 120.000 3.000 -9CO C27 C26 H30 120.000 3.000 -9CO C27 C26 C25 120.000 3.000 -9CO H30 C26 C25 120.000 3.000 -9CO N7 C25 C24 120.000 3.000 -9CO N7 C25 C26 120.000 3.000 -9CO C24 C25 C26 120.000 3.000 -9CO CO1 N8 C24 120.000 3.000 -9CO CO1 N8 C20 120.000 3.000 -9CO C24 N8 C20 120.000 3.000 -9CO N8 C24 C23 120.000 3.000 -9CO N8 C24 C25 120.000 3.000 -9CO C23 C24 C25 120.000 3.000 -9CO C24 C23 H29 120.000 3.000 -9CO C24 C23 C22 120.000 3.000 -9CO H29 C23 C22 120.000 3.000 -9CO C23 C22 H28 120.000 3.000 -9CO C23 C22 C21 120.000 3.000 -9CO H28 C22 C21 120.000 3.000 -9CO C22 C21 H27 120.000 3.000 -9CO C22 C21 C20 120.000 3.000 -9CO H27 C21 C20 120.000 3.000 -9CO N8 C20 C19 120.000 3.000 -9CO N8 C20 C21 120.000 3.000 -9CO C19 C20 C21 120.000 3.000 -9CO CO1 N4 C14 120.000 3.000 -9CO CO1 N4 C18 120.000 3.000 -9CO C14 N4 C18 120.000 3.000 -9CO N4 C14 H23 120.000 3.000 -9CO N4 C14 C15 120.000 3.000 -9CO H23 C14 C15 120.000 3.000 -9CO N4 C18 C17 120.000 3.000 -9CO N4 C18 C19 120.000 3.000 -9CO C17 C18 C19 120.000 3.000 -9CO C18 C17 H26 120.000 3.000 -9CO C18 C17 C16 120.000 3.000 -9CO H26 C17 C16 120.000 3.000 -9CO C17 C16 H25 120.000 3.000 -9CO C17 C16 C15 120.000 3.000 -9CO H25 C16 C15 120.000 3.000 -9CO C16 C15 H24 120.000 3.000 -9CO C16 C15 C14 120.000 3.000 -9CO H24 C15 C14 120.000 3.000 +9CO CO1 N7 C29 121.2895 5.0 +9CO CO1 N7 C25 121.2895 5.0 +9CO CO1 N8 C24 120.4825 5.0 +9CO CO1 N8 C20 120.4825 5.0 +9CO CO1 N4 C14 121.1625 5.0 +9CO CO1 N4 C18 121.1625 5.0 +9CO CO1 N6 C39 121.2895 5.0 +9CO CO1 N6 C35 121.2895 5.0 +9CO CO1 N5 C30 120.4825 5.0 +9CO CO1 N5 C34 120.4825 5.0 +9CO O2 C10 N3 121.672 1.50 +9CO O2 C10 C9 121.605 1.50 +9CO N3 C10 C9 116.724 2.00 +9CO C10 C9 C8 112.779 1.69 +9CO C10 C9 H1 108.933 1.50 +9CO C10 C9 H2 108.933 1.50 +9CO C8 C9 H1 108.951 1.50 +9CO C8 C9 H2 108.951 1.50 +9CO H1 C9 H2 107.827 1.56 +9CO C9 C8 C7 113.986 3.00 +9CO C9 C8 H3 108.843 1.50 +9CO C9 C8 H4 108.843 1.50 +9CO C7 C8 H3 108.606 1.80 +9CO C7 C8 H4 108.606 1.80 +9CO H3 C8 H4 107.566 1.82 +9CO C8 C7 C6 112.579 3.00 +9CO C8 C7 H5 108.661 1.50 +9CO C8 C7 H6 108.661 1.50 +9CO C6 C7 H5 109.093 1.50 +9CO C6 C7 H6 109.093 1.50 +9CO H5 C7 H6 107.572 1.94 +9CO C7 C6 C4 114.367 3.00 +9CO C7 C6 H7 108.645 1.50 +9CO C7 C6 H8 108.645 1.50 +9CO C4 C6 H7 108.636 1.50 +9CO C4 C6 H8 108.636 1.50 +9CO H7 C6 H8 107.591 1.50 +9CO C6 C4 C3 115.638 3.00 +9CO C6 C4 S1 112.468 3.00 +9CO C6 C4 H9 107.958 1.50 +9CO C3 C4 S1 104.439 3.00 +9CO C3 C4 H9 108.008 1.50 +9CO S1 C4 H9 107.905 1.50 +9CO C4 S1 C5 89.912 3.00 +9CO S1 C5 C2 106.405 3.00 +9CO S1 C5 H10 110.460 1.50 +9CO S1 C5 H11 110.460 1.50 +9CO C2 C5 H10 110.391 1.50 +9CO C2 C5 H11 110.391 1.50 +9CO H10 C5 H11 108.555 1.50 +9CO C3 C2 C5 108.476 3.00 +9CO C3 C2 N1 102.833 1.50 +9CO C3 C2 H12 110.728 1.50 +9CO C5 C2 N1 114.000 3.00 +9CO C5 C2 H12 110.608 1.50 +9CO N1 C2 H12 110.185 1.50 +9CO C1 N1 C2 113.758 1.58 +9CO C1 N1 H13 121.984 3.00 +9CO C2 N1 H13 124.258 3.00 +9CO N2 C1 O1 125.896 1.55 +9CO N2 C1 N1 108.208 1.50 +9CO O1 C1 N1 125.896 1.55 +9CO C3 N2 C1 113.758 1.58 +9CO C3 N2 H14 124.258 3.00 +9CO C1 N2 H14 121.984 3.00 +9CO C4 C3 N2 114.000 3.00 +9CO C4 C3 C2 108.461 1.50 +9CO C4 C3 H15 110.742 1.50 +9CO N2 C3 C2 102.833 1.50 +9CO N2 C3 H15 110.185 1.50 +9CO C2 C3 H15 110.728 1.50 +9CO C11 N3 C10 124.354 3.00 +9CO C11 N3 H16 118.140 3.00 +9CO C10 N3 H16 117.506 3.00 +9CO C12 C11 N3 113.584 1.76 +9CO C12 C11 H17 109.054 1.50 +9CO C12 C11 H18 109.054 1.50 +9CO N3 C11 H17 108.989 1.50 +9CO N3 C11 H18 108.989 1.50 +9CO H17 C11 H18 107.932 1.94 +9CO C13 C12 C11 113.436 2.02 +9CO C13 C12 H19 109.008 1.50 +9CO C13 C12 H20 109.008 1.50 +9CO C11 C12 H19 108.742 1.50 +9CO C11 C12 H20 108.742 1.50 +9CO H19 C12 H20 107.742 1.50 +9CO C12 C13 O3 109.992 3.00 +9CO C12 C13 H21 109.843 1.50 +9CO C12 C13 H22 109.843 1.50 +9CO O3 C13 H21 109.631 1.50 +9CO O3 C13 H22 109.631 1.50 +9CO H21 C13 H22 108.496 1.95 +9CO N4 C14 C15 123.640 1.50 +9CO N4 C14 H23 117.911 1.50 +9CO C15 C14 H23 118.449 1.50 +9CO C14 C15 C16 118.441 1.50 +9CO C14 C15 H24 120.712 1.50 +9CO C16 C15 H24 120.847 1.50 +9CO C15 C16 C17 119.059 1.50 +9CO C15 C16 H25 120.486 1.50 +9CO C17 C16 H25 120.455 1.50 +9CO C18 C17 C16 118.804 1.50 +9CO C18 C17 H26 120.556 1.50 +9CO C16 C17 H26 120.639 1.50 +9CO N4 C18 C19 115.416 3.00 +9CO N4 C18 C17 122.381 1.50 +9CO C19 C18 C17 122.203 3.00 +9CO C20 C19 C18 110.902 3.00 +9CO C20 C19 O3 108.747 1.99 +9CO C20 C19 C30 110.902 3.00 +9CO C18 C19 O3 108.747 1.99 +9CO C18 C19 C30 110.902 3.00 +9CO O3 C19 C30 108.747 1.99 +9CO N8 C20 C21 121.490 1.50 +9CO N8 C20 C19 115.862 3.00 +9CO C21 C20 C19 122.648 3.00 +9CO C22 C21 C20 118.832 1.50 +9CO C22 C21 H27 120.625 1.50 +9CO C20 C21 H27 120.543 1.50 +9CO C23 C22 C21 119.403 1.50 +9CO C23 C22 H28 120.223 1.50 +9CO C21 C22 H28 120.379 1.50 +9CO C24 C23 C22 119.040 1.50 +9CO C24 C23 H29 120.377 1.50 +9CO C22 C23 H29 120.583 1.50 +9CO C25 C24 C23 121.622 1.50 +9CO C25 C24 N8 116.183 1.50 +9CO C23 C24 N8 122.196 1.50 +9CO C26 C25 N7 122.085 1.50 +9CO C26 C25 C24 121.334 1.50 +9CO N7 C25 C24 116.581 1.50 +9CO C27 C26 C25 119.060 1.50 +9CO C27 C26 H30 120.573 1.50 +9CO C25 C26 H30 120.367 1.50 +9CO C28 C27 C26 119.277 1.50 +9CO C28 C27 H31 120.455 1.50 +9CO C26 C27 H31 120.268 1.50 +9CO C27 C28 C29 118.494 1.50 +9CO C27 C28 H32 120.818 1.50 +9CO C29 C28 H32 120.683 1.50 +9CO C28 C29 N7 123.665 1.50 +9CO C28 C29 H33 118.470 1.50 +9CO N7 C29 H33 117.868 1.86 +9CO C19 C30 N5 115.862 3.00 +9CO C19 C30 C31 122.648 3.00 +9CO N5 C30 C31 121.490 1.50 +9CO C30 C31 C32 118.832 1.50 +9CO C30 C31 H34 120.543 1.50 +9CO C32 C31 H34 120.625 1.50 +9CO C31 C32 C33 119.403 1.50 +9CO C31 C32 H35 120.379 1.50 +9CO C33 C32 H35 120.223 1.50 +9CO C34 C33 C32 119.040 1.50 +9CO C34 C33 H36 120.377 1.50 +9CO C32 C33 H36 120.583 1.50 +9CO C35 C34 N5 116.183 1.50 +9CO C35 C34 C33 121.622 1.50 +9CO N5 C34 C33 122.196 1.50 +9CO N6 C35 C36 122.085 1.50 +9CO N6 C35 C34 116.581 1.50 +9CO C36 C35 C34 121.334 1.50 +9CO C37 C36 C35 119.060 1.50 +9CO C37 C36 H37 120.573 1.50 +9CO C35 C36 H37 120.367 1.50 +9CO C38 C37 C36 119.277 1.50 +9CO C38 C37 H38 120.455 1.50 +9CO C36 C37 H38 120.268 1.50 +9CO C39 C38 C37 118.494 1.50 +9CO C39 C38 H39 120.683 1.50 +9CO C37 C38 H39 120.818 1.50 +9CO C38 C39 N6 123.665 1.50 +9CO C38 C39 H40 118.470 1.50 +9CO N6 C39 H40 117.868 1.86 +9CO C14 N4 C18 117.675 1.50 +9CO C30 N5 C34 119.035 1.50 +9CO C39 N6 C35 117.421 1.50 +9CO C29 N7 C25 117.421 1.50 +9CO C24 N8 C20 119.035 1.50 +9CO C19 O3 C13 116.683 2.75 +9CO O4 CO1 N4 89.74 4.48 +9CO O4 CO1 N5 180.0 7.13 +9CO O4 CO1 N6 89.74 4.48 +9CO O4 CO1 N7 89.74 4.48 +9CO O4 CO1 N8 89.74 4.48 +9CO N4 CO1 N5 90.38 5.32 +9CO N4 CO1 N6 90.04 6.16 +9CO N4 CO1 N7 180.0 9.67 +9CO N4 CO1 N8 90.04 6.16 +9CO N5 CO1 N6 90.38 5.32 +9CO N5 CO1 N7 90.38 5.32 +9CO N5 CO1 N8 90.38 5.32 +9CO N6 CO1 N7 90.04 6.16 +9CO N6 CO1 N8 180.0 9.67 +9CO N7 CO1 N8 90.04 6.16 loop_ _chem_comp_tor.comp_id @@ -553,67 +649,61 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -9CO var_1 O1 C1 N1 C2 180.000 20.000 2 -9CO var_2 O1 C1 N2 C3 180.000 20.000 2 -9CO var_3 C1 N2 C3 C4 0.000 20.000 3 -9CO var_4 N2 C3 C2 C5 180.000 20.000 3 -9CO var_5 C3 C2 N1 C1 0.000 20.000 3 -9CO var_6 C3 C2 C5 S1 180.000 20.000 3 -9CO var_7 C2 C5 S1 C4 42.192 20.000 3 -9CO var_8 N2 C3 C4 C6 180.000 20.000 3 -9CO var_9 C3 C4 S1 C5 -43.987 20.000 3 -9CO var_10 C3 C4 C6 C7 180.000 20.000 3 -9CO var_11 C4 C6 C7 C8 180.000 20.000 3 -9CO var_12 C6 C7 C8 C9 180.000 20.000 3 -9CO var_13 C7 C8 C9 C10 180.000 20.000 3 -9CO var_14 C8 C9 C10 N3 180.000 20.000 3 -9CO var_15 C9 C10 N3 C11 180.000 20.000 2 -9CO var_16 C10 N3 C11 C12 0.000 20.000 3 -9CO var_17 N3 C11 C12 C13 180.000 20.000 3 -9CO var_18 C11 C12 C13 O3 180.000 20.000 3 -9CO var_19 C12 C13 O3 C19 133.543 20.000 3 -9CO var_20 C13 O3 C19 C30 168.542 20.000 3 -9CO var_21 O3 C19 C20 N8 168.815 20.000 3 -9CO var_22 O3 C19 C30 N5 177.807 20.000 3 -9CO CONST_1 C19 C30 C31 C32 0.000 0.000 0 -9CO CONST_2 C19 C30 N5 C34 0.000 0.000 0 -9CO CONST_3 C30 N5 C34 C35 0.000 0.000 0 -9CO CONST_4 N5 C34 C33 C32 0.000 0.000 0 -9CO CONST_5 C34 C33 C32 C31 0.000 0.000 0 -9CO CONST_6 C33 C32 C31 C30 0.000 0.000 0 -9CO CONST_7 N5 C34 C35 N6 0.000 0.000 0 -9CO CONST_8 C34 C35 C36 C37 0.000 0.000 0 -9CO CONST_9 C34 C35 N6 CO1 0.000 0.000 0 -9CO CONST_10 C35 N6 C39 C38 0.000 0.000 0 -9CO CONST_11 N6 C39 C38 C37 0.000 0.000 0 -9CO CONST_12 C39 C38 C37 C36 0.000 0.000 0 -9CO CONST_13 C38 C37 C36 C35 0.000 0.000 0 -9CO var_23 C35 N6 CO1 N4 -76.662 20.000 3 -9CO CONST_14 N6 CO1 N5 C30 -172.047 0.000 0 -9CO var_24 N6 CO1 O4 HO4 180.000 20.000 3 -9CO var_25 N6 CO1 N7 C25 -140.562 20.000 3 -9CO CONST_15 CO1 N7 C29 C28 0.000 0.000 0 -9CO CONST_16 N7 C29 C28 C27 0.000 0.000 0 -9CO CONST_17 C29 C28 C27 C26 0.000 0.000 0 -9CO CONST_18 C28 C27 C26 C25 0.000 0.000 0 -9CO CONST_19 CO1 N7 C25 C24 0.000 0.000 0 -9CO CONST_20 N7 C25 C26 C27 0.000 0.000 0 -9CO var_26 N6 CO1 N8 C20 -98.216 20.000 3 -9CO CONST_21 CO1 N8 C24 C23 0.000 0.000 0 -9CO CONST_22 N8 C24 C25 N7 0.000 0.000 0 -9CO CONST_23 N8 C24 C23 C22 0.000 0.000 0 -9CO CONST_24 C24 C23 C22 C21 0.000 0.000 0 -9CO CONST_25 C23 C22 C21 C20 0.000 0.000 0 -9CO CONST_26 CO1 N8 C20 C19 0.000 0.000 0 -9CO CONST_27 N8 C20 C21 C22 0.000 0.000 0 -9CO var_27 N6 CO1 N4 C18 113.883 20.000 3 -9CO CONST_28 CO1 N4 C14 C15 0.000 0.000 0 -9CO CONST_29 N4 C14 C15 C16 0.000 0.000 0 -9CO CONST_30 CO1 N4 C18 C17 0.000 0.000 0 -9CO var_28 N4 C18 C19 O3 -173.673 20.000 3 -9CO CONST_31 N4 C18 C17 C16 0.000 0.000 0 -9CO CONST_32 C18 C17 C16 C15 0.000 0.000 0 -9CO CONST_33 C17 C16 C15 C14 0.000 0.000 0 +9CO sp2_sp2_1 O2 C10 N3 C11 0.000 5.0 2 +9CO sp2_sp3_1 O2 C10 C9 C8 120.000 20.0 6 +9CO sp2_sp2_2 O1 C1 N1 C2 180.000 5.0 1 +9CO sp2_sp2_3 O1 C1 N2 C3 180.000 5.0 1 +9CO sp2_sp3_2 C1 N2 C3 C4 120.000 20.0 6 +9CO sp2_sp3_3 C10 N3 C11 C12 120.000 20.0 6 +9CO sp3_sp3_1 N3 C11 C12 C13 180.000 10.0 3 +9CO sp3_sp3_2 C11 C12 C13 O3 180.000 10.0 3 +9CO sp3_sp3_3 C12 C13 O3 C19 180.000 10.0 3 +9CO const_0 N4 C14 C15 C16 0.000 0.0 1 +9CO const_1 C15 C14 N4 C18 0.000 0.0 1 +9CO const_2 C14 C15 C16 C17 0.000 0.0 1 +9CO const_3 C15 C16 C17 C18 0.000 0.0 1 +9CO const_4 C16 C17 C18 C19 180.000 0.0 1 +9CO sp2_sp3_4 N4 C18 C19 O3 -90.000 20.0 6 +9CO const_5 C19 C18 N4 C14 180.000 0.0 1 +9CO sp2_sp3_5 N8 C20 C19 O3 -90.000 20.0 6 +9CO sp2_sp3_6 N5 C30 C19 O3 30.000 20.0 6 +9CO sp3_sp3_4 C20 C19 O3 C13 180.000 10.0 3 +9CO const_6 C19 C20 C21 C22 180.000 0.0 1 +9CO const_7 C19 C20 N8 C24 180.000 0.0 1 +9CO const_8 C20 C21 C22 C23 0.000 0.0 1 +9CO const_9 C21 C22 C23 C24 0.000 0.0 1 +9CO const_10 C22 C23 C24 C25 180.000 0.0 1 +9CO sp2_sp2_4 C23 C24 C25 C26 180.000 5.0 2 +9CO const_11 C25 C24 N8 C20 180.000 0.0 1 +9CO sp3_sp3_5 C7 C8 C9 C10 180.000 10.0 3 +9CO const_12 N7 C25 C26 C27 0.000 0.0 1 +9CO const_13 C26 C25 N7 C29 0.000 0.0 1 +9CO const_14 C25 C26 C27 C28 0.000 0.0 1 +9CO const_15 C26 C27 C28 C29 0.000 0.0 1 +9CO const_16 C27 C28 C29 N7 0.000 0.0 1 +9CO const_17 C28 C29 N7 C25 0.000 0.0 1 +9CO const_18 C19 C30 C31 C32 180.000 0.0 1 +9CO const_19 C19 C30 N5 C34 180.000 0.0 1 +9CO const_20 C30 C31 C32 C33 0.000 0.0 1 +9CO const_21 C31 C32 C33 C34 0.000 0.0 1 +9CO const_22 C32 C33 C34 C35 180.000 0.0 1 +9CO sp2_sp2_5 N5 C34 C35 N6 180.000 5.0 2 +9CO const_23 C35 C34 N5 C30 180.000 0.0 1 +9CO sp3_sp3_6 C6 C7 C8 C9 180.000 10.0 3 +9CO const_24 N6 C35 C36 C37 0.000 0.0 1 +9CO const_25 C36 C35 N6 C39 0.000 0.0 1 +9CO const_26 C35 C36 C37 C38 0.000 0.0 1 +9CO const_27 C36 C37 C38 C39 0.000 0.0 1 +9CO const_28 C37 C38 C39 N6 0.000 0.0 1 +9CO const_29 C38 C39 N6 C35 0.000 0.0 1 +9CO sp3_sp3_7 C4 C6 C7 C8 180.000 10.0 3 +9CO sp3_sp3_8 C3 C4 C6 C7 180.000 10.0 3 +9CO sp3_sp3_9 N2 C3 C4 C6 60.000 10.0 3 +9CO sp3_sp3_10 C6 C4 S1 C5 60.000 10.0 3 +9CO sp3_sp3_11 C2 C5 S1 C4 -60.000 10.0 3 +9CO sp3_sp3_12 C3 C2 C5 S1 60.000 10.0 3 +9CO sp2_sp3_7 C1 N1 C2 C3 0.000 20.0 6 +9CO sp3_sp3_13 C5 C2 C3 C4 60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -623,90 +713,165 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -9CO chir_01 C4 C6 S1 C3 positiv -9CO chir_02 C2 C5 N1 C3 positiv -9CO chir_03 C3 C4 C2 N2 positiv -9CO chir_04 C19 C18 C20 C30 positiv +9CO chir_1 C4 S1 C3 C6 positive +9CO chir_2 C2 N1 C5 C3 negative +9CO chir_3 C3 N2 C4 C2 positive +9CO chir_4 C19 O3 C20 C30 negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -9CO plan-1 C10 0.020 -9CO plan-1 O2 0.020 -9CO plan-1 C9 0.020 -9CO plan-1 N3 0.020 -9CO plan-1 H16 0.020 -9CO plan-2 N1 0.020 -9CO plan-2 C2 0.020 -9CO plan-2 C1 0.020 -9CO plan-2 H13 0.020 -9CO plan-3 C1 0.020 -9CO plan-3 N1 0.020 -9CO plan-3 O1 0.020 -9CO plan-3 N2 0.020 -9CO plan-3 H13 0.020 -9CO plan-3 H14 0.020 -9CO plan-4 N2 0.020 -9CO plan-4 C1 0.020 -9CO plan-4 C3 0.020 -9CO plan-4 H14 0.020 -9CO plan-5 N3 0.020 -9CO plan-5 C10 0.020 -9CO plan-5 C11 0.020 -9CO plan-5 H16 0.020 -9CO plan-6 C14 0.020 -9CO plan-6 C15 0.020 -9CO plan-6 N4 0.020 -9CO plan-6 H23 0.020 -9CO plan-6 C16 0.020 -9CO plan-6 C17 0.020 -9CO plan-6 C18 0.020 -9CO plan-6 H24 0.020 -9CO plan-6 H25 0.020 -9CO plan-6 H26 0.020 -9CO plan-6 C19 0.020 -9CO plan-6 CO1 0.020 -9CO plan-7 C20 0.020 -9CO plan-7 C19 0.020 -9CO plan-7 C21 0.020 -9CO plan-7 N8 0.020 -9CO plan-7 C22 0.020 -9CO plan-7 C23 0.020 -9CO plan-7 C24 0.020 -9CO plan-7 H27 0.020 -9CO plan-7 H28 0.020 -9CO plan-7 H29 0.020 -9CO plan-7 C25 0.020 -9CO plan-7 CO1 0.020 -9CO plan-7 C26 0.020 -9CO plan-7 N7 0.020 -9CO plan-7 C27 0.020 -9CO plan-7 C28 0.020 -9CO plan-7 C29 0.020 -9CO plan-7 H30 0.020 -9CO plan-7 H31 0.020 -9CO plan-7 H32 0.020 -9CO plan-7 H33 0.020 -9CO plan-8 C30 0.020 -9CO plan-8 C19 0.020 -9CO plan-8 C31 0.020 -9CO plan-8 N5 0.020 -9CO plan-8 C32 0.020 -9CO plan-8 C33 0.020 -9CO plan-8 C34 0.020 -9CO plan-8 H34 0.020 -9CO plan-8 H35 0.020 -9CO plan-8 H36 0.020 -9CO plan-8 C35 0.020 -9CO plan-8 CO1 0.020 -9CO plan-8 C36 0.020 -9CO plan-8 N6 0.020 -9CO plan-8 C37 0.020 -9CO plan-8 C38 0.020 -9CO plan-8 C39 0.020 -9CO plan-8 H37 0.020 -9CO plan-8 H38 0.020 -9CO plan-8 H39 0.020 -9CO plan-8 H40 0.020 +9CO plan-11 CO1 0.060 +9CO plan-11 N7 0.060 +9CO plan-11 C29 0.060 +9CO plan-11 C25 0.060 +9CO plan-12 CO1 0.060 +9CO plan-12 N8 0.060 +9CO plan-12 C24 0.060 +9CO plan-12 C20 0.060 +9CO plan-13 CO1 0.060 +9CO plan-13 N4 0.060 +9CO plan-13 C14 0.060 +9CO plan-13 C18 0.060 +9CO plan-14 CO1 0.060 +9CO plan-14 N6 0.060 +9CO plan-14 C39 0.060 +9CO plan-14 C35 0.060 +9CO plan-15 CO1 0.060 +9CO plan-15 N5 0.060 +9CO plan-15 C30 0.060 +9CO plan-15 C34 0.060 +9CO plan-1 C14 0.020 +9CO plan-1 C15 0.020 +9CO plan-1 C16 0.020 +9CO plan-1 C17 0.020 +9CO plan-1 C18 0.020 +9CO plan-1 C19 0.020 +9CO plan-1 H23 0.020 +9CO plan-1 H24 0.020 +9CO plan-1 H25 0.020 +9CO plan-1 H26 0.020 +9CO plan-1 N4 0.020 +9CO plan-2 C19 0.020 +9CO plan-2 C20 0.020 +9CO plan-2 C21 0.020 +9CO plan-2 C22 0.020 +9CO plan-2 C23 0.020 +9CO plan-2 C24 0.020 +9CO plan-2 C25 0.020 +9CO plan-2 H27 0.020 +9CO plan-2 H28 0.020 +9CO plan-2 H29 0.020 +9CO plan-2 N8 0.020 +9CO plan-3 C24 0.020 +9CO plan-3 C25 0.020 +9CO plan-3 C26 0.020 +9CO plan-3 C27 0.020 +9CO plan-3 C28 0.020 +9CO plan-3 C29 0.020 +9CO plan-3 H30 0.020 +9CO plan-3 H31 0.020 +9CO plan-3 H32 0.020 +9CO plan-3 H33 0.020 +9CO plan-3 N7 0.020 +9CO plan-4 C19 0.020 +9CO plan-4 C30 0.020 +9CO plan-4 C31 0.020 +9CO plan-4 C32 0.020 +9CO plan-4 C33 0.020 +9CO plan-4 C34 0.020 +9CO plan-4 C35 0.020 +9CO plan-4 H34 0.020 +9CO plan-4 H35 0.020 +9CO plan-4 H36 0.020 +9CO plan-4 N5 0.020 +9CO plan-5 C34 0.020 +9CO plan-5 C35 0.020 +9CO plan-5 C36 0.020 +9CO plan-5 C37 0.020 +9CO plan-5 C38 0.020 +9CO plan-5 C39 0.020 +9CO plan-5 H37 0.020 +9CO plan-5 H38 0.020 +9CO plan-5 H39 0.020 +9CO plan-5 H40 0.020 +9CO plan-5 N6 0.020 +9CO plan-6 C10 0.020 +9CO plan-6 C9 0.020 +9CO plan-6 N3 0.020 +9CO plan-6 O2 0.020 +9CO plan-7 C1 0.020 +9CO plan-7 C2 0.020 +9CO plan-7 H13 0.020 +9CO plan-7 N1 0.020 +9CO plan-8 C1 0.020 +9CO plan-8 N1 0.020 +9CO plan-8 N2 0.020 +9CO plan-8 O1 0.020 +9CO plan-9 C1 0.020 +9CO plan-9 C3 0.020 +9CO plan-9 H14 0.020 +9CO plan-9 N2 0.020 +9CO plan-10 C10 0.020 +9CO plan-10 C11 0.020 +9CO plan-10 H16 0.020 +9CO plan-10 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +9CO ring-1 C2 NO +9CO ring-1 N1 NO +9CO ring-1 C1 NO +9CO ring-1 N2 NO +9CO ring-1 C3 NO +9CO ring-2 C4 NO +9CO ring-2 S1 NO +9CO ring-2 C5 NO +9CO ring-2 C2 NO +9CO ring-2 C3 NO +9CO ring-3 C14 YES +9CO ring-3 C15 YES +9CO ring-3 C16 YES +9CO ring-3 C17 YES +9CO ring-3 C18 YES +9CO ring-3 N4 YES +9CO ring-4 C20 YES +9CO ring-4 C21 YES +9CO ring-4 C22 YES +9CO ring-4 C23 YES +9CO ring-4 C24 YES +9CO ring-4 N8 YES +9CO ring-5 C25 YES +9CO ring-5 C26 YES +9CO ring-5 C27 YES +9CO ring-5 C28 YES +9CO ring-5 C29 YES +9CO ring-5 N7 YES +9CO ring-6 C30 YES +9CO ring-6 C31 YES +9CO ring-6 C32 YES +9CO ring-6 C33 YES +9CO ring-6 C34 YES +9CO ring-6 N5 YES +9CO ring-7 C35 YES +9CO ring-7 C36 YES +9CO ring-7 C37 YES +9CO ring-7 C38 YES +9CO ring-7 C39 YES +9CO ring-7 N6 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9CO acedrg 311 'dictionary generator' +9CO 'acedrg_database' 12 'data source' +9CO rdkit 2019.09.1 'Chemoinformatics tool' +9CO servalcat 0.4.93 'optimization tool' +9CO metalCoord 0.1.63 'metal coordination analysis' diff --git a/9/9D7.cif b/9/9D7.cif new file mode 100644 index 000000000..cf4763d1f --- /dev/null +++ b/9/9D7.cif @@ -0,0 +1,553 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +9D7 9D7 "[4-(15-phenylporphyrin-5-yl-kappa~4~N~21~,N~22~,N~23~,N~24~)benzoato(2-)]zinc" NON-POLYMER 58 39 . + +data_comp_9D7 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +9D7 ZN ZN ZN ZN 2.00 21.417 9.028 111.448 +9D7 C2A C2A C CR15 0 18.285 11.476 113.198 +9D7 C3A C3A C CR15 0 18.945 11.069 114.289 +9D7 C1A C1A C CR5 0 19.049 11.148 112.076 +9D7 NA NA N NRD5 1 20.184 10.508 112.525 +9D7 C4A C4A C CR5 0 20.108 10.495 113.882 +9D7 CHA CHA C C 0 18.779 11.376 110.681 +9D7 CHB CHB C C1 0 21.070 9.929 114.772 +9D7 C4D C4D C CR5 0 19.713 11.080 109.630 +9D7 CAI CAI C CR6 0 17.400 11.857 110.292 +9D7 C3D C3D C CR15 0 19.663 11.482 108.295 +9D7 NB NB N NRD5 -1 22.666 8.830 113.211 +9D7 C1B C1B C CR5 0 22.258 9.202 114.456 +9D7 ND ND N NRD5 -1 20.837 10.299 109.785 +9D7 NC NC N NRD5 1 23.369 8.710 110.480 +9D7 CAO CAO C CR16 0 16.918 13.084 110.743 +9D7 CAP CAP C CR16 0 16.651 11.191 109.323 +9D7 C4B C4B C CR5 0 23.840 8.129 113.381 +9D7 C2B C2B C CR15 0 23.162 8.792 115.386 +9D7 C1C C1C C CR5 0 24.434 7.951 110.919 +9D7 C1D C1D C CR5 0 21.451 10.265 108.570 +9D7 C2D C2D C CR15 0 20.730 10.978 107.663 +9D7 C4C C4C C CR5 0 23.516 8.838 109.134 +9D7 CAW CAW C CR16 0 15.672 13.549 110.353 +9D7 CAX CAX C CR16 0 15.405 11.659 108.938 +9D7 C2C C2C C CR15 0 25.179 7.594 109.795 +9D7 C3B C3B C CR15 0 24.147 8.152 114.744 +9D7 CHC CHC C C 0 24.621 7.589 112.300 +9D7 CHD CHD C C1 0 22.654 9.563 108.257 +9D7 C3C C3C C CR15 0 24.615 8.155 108.718 +9D7 CBD CBD C CR16 0 14.922 12.840 109.446 +9D7 CBE CBE C CR6 0 25.766 6.690 112.711 +9D7 CBF CBF C CR16 0 25.517 5.512 113.414 +9D7 CBG CBG C CR16 0 27.070 6.909 112.272 +9D7 CBH CBH C CR16 0 26.538 4.659 113.769 +9D7 CBI CBI C CR16 0 28.097 6.063 112.625 +9D7 CBJ CBJ C CR6 0 27.847 4.917 113.374 +9D7 CBK CBK C C 0 28.981 3.966 113.753 +9D7 OBL OBL O O 0 30.154 4.231 113.379 +9D7 OBM OBM O OC -1 28.718 2.938 114.431 +9D7 H1 H1 H H 0 17.452 11.913 113.194 +9D7 H2 H2 H H 0 18.648 11.171 115.179 +9D7 H3 H3 H H 0 20.897 10.051 115.696 +9D7 H4 H4 H H 0 19.003 12.032 107.908 +9D7 H5 H5 H H 0 17.415 13.572 111.376 +9D7 H6 H6 H H 0 16.962 10.371 108.980 +9D7 H7 H7 H H 0 23.115 8.931 116.317 +9D7 H8 H8 H H 0 20.939 11.106 106.753 +9D7 H9 H9 H H 0 15.344 14.360 110.704 +9D7 H10 H10 H H 0 14.893 11.170 108.315 +9D7 H11 H11 H H 0 25.958 7.065 109.790 +9D7 H12 H12 H H 0 24.902 7.761 115.150 +9D7 H13 H13 H H 0 22.914 9.581 107.345 +9D7 H14 H14 H H 0 24.928 8.076 107.832 +9D7 H15 H15 H H 0 14.078 13.164 109.174 +9D7 H16 H16 H H 0 24.641 5.324 113.703 +9D7 H17 H17 H H 0 27.267 7.687 111.780 +9D7 H18 H18 H H 0 26.341 3.891 114.276 +9D7 H19 H19 H H 0 28.974 6.262 112.345 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9D7 C2A C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +9D7 C3A C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +9D7 C1A C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +9D7 NA N[5a](C[5a]C[5a]C)2{2|H<1>} +9D7 C4A C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +9D7 CHA C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +9D7 CHB C(C[5a]C[5a]N[5a])2(H) +9D7 C4D C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +9D7 CAI C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +9D7 C3D C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +9D7 NB N[5a](C[5a]C[5a]C)2{2|H<1>} +9D7 C1B C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +9D7 ND N[5a](C[5a]C[5a]C)2{2|H<1>} +9D7 NC N[5a](C[5a]C[5a]C)2{2|H<1>} +9D7 CAO C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +9D7 CAP C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +9D7 C4B C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +9D7 C2B C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +9D7 C1C C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +9D7 C1D C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +9D7 C2D C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +9D7 C4C C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +9D7 CAW C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +9D7 CAX C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +9D7 C2C C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +9D7 C3B C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +9D7 CHC C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +9D7 CHD C(C[5a]C[5a]N[5a])2(H) +9D7 C3C C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +9D7 CBD C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +9D7 CBE C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +9D7 CBF C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +9D7 CBG C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +9D7 CBH C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +9D7 CBI C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +9D7 CBJ C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>} +9D7 CBK C(C[6a]C[6a]2)(O)2 +9D7 OBL O(CC[6a]O) +9D7 OBM O(CC[6a]O) +9D7 H1 H(C[5a]C[5a]2) +9D7 H2 H(C[5a]C[5a]2) +9D7 H3 H(CC[5a]2) +9D7 H4 H(C[5a]C[5a]2) +9D7 H5 H(C[6a]C[6a]2) +9D7 H6 H(C[6a]C[6a]2) +9D7 H7 H(C[5a]C[5a]2) +9D7 H8 H(C[5a]C[5a]2) +9D7 H9 H(C[6a]C[6a]2) +9D7 H10 H(C[6a]C[6a]2) +9D7 H11 H(C[5a]C[5a]2) +9D7 H12 H(C[5a]C[5a]2) +9D7 H13 H(CC[5a]2) +9D7 H14 H(C[5a]C[5a]2) +9D7 H15 H(C[6a]C[6a]2) +9D7 H16 H(C[6a]C[6a]2) +9D7 H17 H(C[6a]C[6a]2) +9D7 H18 H(C[6a]C[6a]2) +9D7 H19 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +9D7 ND ZN SINGLE n 2.09 0.09 2.09 0.09 +9D7 NC ZN SINGLE n 2.09 0.09 2.09 0.09 +9D7 ZN NA SINGLE n 2.09 0.09 2.09 0.09 +9D7 ZN NB SINGLE n 2.09 0.09 2.09 0.09 +9D7 C3D C2D SINGLE y 1.351 0.0167 1.351 0.0167 +9D7 C1D C2D DOUBLE y 1.370 0.0200 1.370 0.0200 +9D7 C4D C3D DOUBLE y 1.383 0.0200 1.383 0.0200 +9D7 C1D CHD SINGLE n 1.434 0.0200 1.434 0.0200 +9D7 C4C CHD DOUBLE n 1.434 0.0200 1.434 0.0200 +9D7 ND C1D SINGLE y 1.353 0.0200 1.353 0.0200 +9D7 C4C C3C SINGLE y 1.370 0.0200 1.370 0.0200 +9D7 C2C C3C DOUBLE y 1.351 0.0167 1.351 0.0167 +9D7 CAP CAX DOUBLE y 1.385 0.0100 1.385 0.0100 +9D7 CAX CBD SINGLE y 1.376 0.0130 1.376 0.0130 +9D7 NC C4C SINGLE y 1.353 0.0200 1.353 0.0200 +9D7 CAI CAP SINGLE y 1.388 0.0127 1.388 0.0127 +9D7 C4D ND SINGLE y 1.359 0.0200 1.359 0.0200 +9D7 CHA C4D SINGLE n 1.402 0.0200 1.402 0.0200 +9D7 CAW CBD DOUBLE y 1.376 0.0130 1.376 0.0130 +9D7 C1C C2C SINGLE y 1.383 0.0200 1.383 0.0200 +9D7 CHA CAI SINGLE n 1.497 0.0112 1.497 0.0112 +9D7 CAI CAO DOUBLE y 1.388 0.0127 1.388 0.0127 +9D7 NC C1C DOUBLE y 1.359 0.0200 1.359 0.0200 +9D7 C1A CHA DOUBLE n 1.402 0.0200 1.402 0.0200 +9D7 CAO CAW SINGLE y 1.385 0.0100 1.385 0.0100 +9D7 C1C CHC SINGLE n 1.402 0.0200 1.402 0.0200 +9D7 C1A NA SINGLE y 1.359 0.0200 1.359 0.0200 +9D7 C2A C1A SINGLE y 1.383 0.0200 1.383 0.0200 +9D7 CHC CBE SINGLE n 1.497 0.0112 1.497 0.0112 +9D7 C4B CHC DOUBLE n 1.402 0.0200 1.402 0.0200 +9D7 CBE CBG SINGLE y 1.390 0.0127 1.390 0.0127 +9D7 CBG CBI DOUBLE y 1.376 0.0160 1.376 0.0160 +9D7 NA C4A DOUBLE y 1.353 0.0200 1.353 0.0200 +9D7 CBE CBF DOUBLE y 1.390 0.0127 1.390 0.0127 +9D7 CBI CBJ SINGLE y 1.388 0.0140 1.388 0.0140 +9D7 C2A C3A DOUBLE y 1.351 0.0167 1.351 0.0167 +9D7 NB C4B SINGLE y 1.359 0.0200 1.359 0.0200 +9D7 NB C1B SINGLE y 1.353 0.0200 1.353 0.0200 +9D7 C4B C3B SINGLE y 1.383 0.0200 1.383 0.0200 +9D7 CBF CBH SINGLE y 1.376 0.0160 1.376 0.0160 +9D7 CBH CBJ DOUBLE y 1.388 0.0140 1.388 0.0140 +9D7 CBJ CBK SINGLE n 1.507 0.0165 1.507 0.0165 +9D7 CBK OBL DOUBLE n 1.255 0.0175 1.255 0.0175 +9D7 C3A C4A SINGLE y 1.370 0.0200 1.370 0.0200 +9D7 C4A CHB SINGLE n 1.434 0.0200 1.434 0.0200 +9D7 CBK OBM SINGLE n 1.255 0.0175 1.255 0.0175 +9D7 CHB C1B DOUBLE n 1.434 0.0200 1.434 0.0200 +9D7 C1B C2B SINGLE y 1.370 0.0200 1.370 0.0200 +9D7 C2B C3B DOUBLE y 1.351 0.0167 1.351 0.0167 +9D7 C2A H1 SINGLE n 1.085 0.0150 0.943 0.0139 +9D7 C3A H2 SINGLE n 1.085 0.0150 0.943 0.0139 +9D7 CHB H3 SINGLE n 1.085 0.0150 0.948 0.0107 +9D7 C3D H4 SINGLE n 1.085 0.0150 0.943 0.0139 +9D7 CAO H5 SINGLE n 1.085 0.0150 0.942 0.0169 +9D7 CAP H6 SINGLE n 1.085 0.0150 0.942 0.0169 +9D7 C2B H7 SINGLE n 1.085 0.0150 0.943 0.0139 +9D7 C2D H8 SINGLE n 1.085 0.0150 0.943 0.0139 +9D7 CAW H9 SINGLE n 1.085 0.0150 0.943 0.0175 +9D7 CAX H10 SINGLE n 1.085 0.0150 0.943 0.0175 +9D7 C2C H11 SINGLE n 1.085 0.0150 0.943 0.0139 +9D7 C3B H12 SINGLE n 1.085 0.0150 0.943 0.0139 +9D7 CHD H13 SINGLE n 1.085 0.0150 0.948 0.0107 +9D7 C3C H14 SINGLE n 1.085 0.0150 0.943 0.0139 +9D7 CBD H15 SINGLE n 1.085 0.0150 0.944 0.0170 +9D7 CBF H16 SINGLE n 1.085 0.0150 0.942 0.0169 +9D7 CBG H17 SINGLE n 1.085 0.0150 0.942 0.0169 +9D7 CBH H18 SINGLE n 1.085 0.0150 0.942 0.0169 +9D7 CBI H19 SINGLE n 1.085 0.0150 0.942 0.0169 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +9D7 ZN ND C1D 126.9325 5.0 +9D7 ZN ND C4D 126.9325 5.0 +9D7 ZN NC C4C 126.9325 5.0 +9D7 ZN NC C1C 126.9325 5.0 +9D7 ZN NA C1A 126.9325 5.0 +9D7 ZN NA C4A 126.9325 5.0 +9D7 ZN NB C4B 126.9325 5.0 +9D7 ZN NB C1B 126.9325 5.0 +9D7 C1A C2A C3A 108.413 3.00 +9D7 C1A C2A H1 125.330 3.00 +9D7 C3A C2A H1 126.258 1.50 +9D7 C2A C3A C4A 107.995 3.00 +9D7 C2A C3A H2 125.406 1.50 +9D7 C4A C3A H2 126.598 1.50 +9D7 CHA C1A NA 122.611 3.00 +9D7 CHA C1A C2A 128.983 3.00 +9D7 NA C1A C2A 108.406 1.50 +9D7 C1A NA C4A 106.135 1.50 +9D7 NA C4A C3A 109.051 2.03 +9D7 NA C4A CHB 122.380 3.00 +9D7 C3A C4A CHB 128.569 3.00 +9D7 C4D CHA CAI 116.754 3.00 +9D7 C4D CHA C1A 126.493 3.00 +9D7 CAI CHA C1A 116.754 3.00 +9D7 C4A CHB C1B 124.237 3.00 +9D7 C4A CHB H3 117.882 3.00 +9D7 C1B CHB H3 117.882 3.00 +9D7 C3D C4D ND 108.406 1.50 +9D7 C3D C4D CHA 128.983 3.00 +9D7 ND C4D CHA 122.611 3.00 +9D7 CAP CAI CHA 120.750 1.50 +9D7 CAP CAI CAO 118.500 1.50 +9D7 CHA CAI CAO 120.750 1.50 +9D7 C2D C3D C4D 108.413 3.00 +9D7 C2D C3D H4 126.258 1.50 +9D7 C4D C3D H4 125.330 3.00 +9D7 C4B NB C1B 106.135 1.50 +9D7 NB C1B CHB 122.380 3.00 +9D7 NB C1B C2B 109.051 2.03 +9D7 CHB C1B C2B 128.569 3.00 +9D7 C1D ND C4D 106.135 1.50 +9D7 C4C NC C1C 106.135 1.50 +9D7 CAI CAO CAW 120.559 1.50 +9D7 CAI CAO H5 119.717 1.50 +9D7 CAW CAO H5 119.724 1.50 +9D7 CAX CAP CAI 120.559 1.50 +9D7 CAX CAP H6 119.724 1.50 +9D7 CAI CAP H6 119.717 1.50 +9D7 CHC C4B NB 122.611 3.00 +9D7 CHC C4B C3B 128.983 3.00 +9D7 NB C4B C3B 108.406 1.50 +9D7 C1B C2B C3B 107.995 3.00 +9D7 C1B C2B H7 126.598 1.50 +9D7 C3B C2B H7 125.406 1.50 +9D7 C2C C1C NC 108.406 1.50 +9D7 C2C C1C CHC 128.983 3.00 +9D7 NC C1C CHC 122.611 3.00 +9D7 C2D C1D CHD 128.569 3.00 +9D7 C2D C1D ND 109.051 2.03 +9D7 CHD C1D ND 122.380 3.00 +9D7 C3D C2D C1D 107.995 3.00 +9D7 C3D C2D H8 125.406 1.50 +9D7 C1D C2D H8 126.598 1.50 +9D7 CHD C4C C3C 128.569 3.00 +9D7 CHD C4C NC 122.380 3.00 +9D7 C3C C4C NC 109.051 2.03 +9D7 CBD CAW CAO 120.230 1.50 +9D7 CBD CAW H9 119.940 1.50 +9D7 CAO CAW H9 119.830 1.50 +9D7 CAP CAX CBD 120.230 1.50 +9D7 CAP CAX H10 119.830 1.50 +9D7 CBD CAX H10 119.940 1.50 +9D7 C3C C2C C1C 108.413 3.00 +9D7 C3C C2C H11 126.258 1.50 +9D7 C1C C2C H11 125.330 3.00 +9D7 C4B C3B C2B 108.413 3.00 +9D7 C4B C3B H12 125.330 3.00 +9D7 C2B C3B H12 126.258 1.50 +9D7 C1C CHC CBE 116.754 3.00 +9D7 C1C CHC C4B 126.493 3.00 +9D7 CBE CHC C4B 116.754 3.00 +9D7 C1D CHD C4C 124.237 3.00 +9D7 C1D CHD H13 117.882 3.00 +9D7 C4C CHD H13 117.882 3.00 +9D7 C4C C3C C2C 107.995 3.00 +9D7 C4C C3C H14 126.598 1.50 +9D7 C2C C3C H14 125.406 1.50 +9D7 CAX CBD CAW 119.922 1.50 +9D7 CAX CBD H15 120.039 1.50 +9D7 CAW CBD H15 120.039 1.50 +9D7 CHC CBE CBG 120.784 1.50 +9D7 CHC CBE CBF 120.784 1.50 +9D7 CBG CBE CBF 118.431 1.50 +9D7 CBE CBF CBH 120.812 1.50 +9D7 CBE CBF H16 119.614 1.50 +9D7 CBH CBF H16 119.574 1.50 +9D7 CBE CBG CBI 120.812 1.50 +9D7 CBE CBG H17 119.614 1.50 +9D7 CBI CBG H17 119.574 1.50 +9D7 CBF CBH CBJ 120.333 1.50 +9D7 CBF CBH H18 119.740 1.50 +9D7 CBJ CBH H18 119.927 1.50 +9D7 CBG CBI CBJ 120.333 1.50 +9D7 CBG CBI H19 119.740 1.50 +9D7 CBJ CBI H19 119.927 1.50 +9D7 CBI CBJ CBH 119.278 1.50 +9D7 CBI CBJ CBK 120.361 1.50 +9D7 CBH CBJ CBK 120.361 1.50 +9D7 CBJ CBK OBL 117.818 1.93 +9D7 CBJ CBK OBM 117.818 1.93 +9D7 OBL CBK OBM 124.364 2.43 +9D7 ND ZN NA 81.78 5.0 +9D7 ND ZN NB 135.59 5.0 +9D7 ND ZN NC 81.79 5.0 +9D7 NA ZN NB 81.79 5.0 +9D7 NA ZN NC 135.59 5.0 +9D7 NB ZN NC 81.78 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +9D7 const_0 C1A C2A C3A C4A 0.000 0.0 1 +9D7 const_1 CHA C1A C2A C3A 180.000 0.0 1 +9D7 const_2 CHB C1B NB C4B 180.000 0.0 1 +9D7 const_3 CHC C4B NB C1B 180.000 0.0 1 +9D7 const_4 CHB C1B C2B C3B 180.000 0.0 1 +9D7 const_5 CHD C1D ND C4D 180.000 0.0 1 +9D7 const_6 CHC C1C NC C4C 180.000 0.0 1 +9D7 const_7 CHD C4C NC C1C 180.000 0.0 1 +9D7 const_8 CAI CAO CAW CBD 0.000 0.0 1 +9D7 const_9 CAI CAP CAX CBD 0.000 0.0 1 +9D7 const_10 C2B C3B C4B CHC 180.000 0.0 1 +9D7 sp2_sp2_1 NB C4B CHC C1C 0.000 5.0 2 +9D7 const_11 C1B C2B C3B C4B 0.000 0.0 1 +9D7 const_12 CHC C1C C2C C3C 180.000 0.0 1 +9D7 sp2_sp2_2 C2C C1C CHC CBE 180.000 5.0 2 +9D7 const_13 CHD C1D C2D C3D 180.000 0.0 1 +9D7 sp2_sp2_3 C2D C1D CHD C4C 180.000 5.0 2 +9D7 const_14 C2A C3A C4A CHB 180.000 0.0 1 +9D7 sp2_sp2_4 C3C C4C CHD C1D 180.000 5.0 2 +9D7 const_15 C2C C3C C4C CHD 180.000 0.0 1 +9D7 const_16 CAO CAW CBD CAX 0.000 0.0 1 +9D7 const_17 CAP CAX CBD CAW 0.000 0.0 1 +9D7 const_18 C1C C2C C3C C4C 0.000 0.0 1 +9D7 sp2_sp2_5 CBG CBE CHC C1C 180.000 5.0 2 +9D7 const_19 CHA C1A NA C4A 180.000 0.0 1 +9D7 sp2_sp2_6 NA C1A CHA C4D 0.000 5.0 2 +9D7 const_20 CHC CBE CBF CBH 180.000 0.0 1 +9D7 const_21 CHC CBE CBG CBI 180.000 0.0 1 +9D7 const_22 CBE CBF CBH CBJ 0.000 0.0 1 +9D7 const_23 CBE CBG CBI CBJ 0.000 0.0 1 +9D7 const_24 CBF CBH CBJ CBK 180.000 0.0 1 +9D7 const_25 CBG CBI CBJ CBK 180.000 0.0 1 +9D7 sp2_sp2_7 CBI CBJ CBK OBL 180.000 5.0 2 +9D7 const_26 CHB C4A NA C1A 180.000 0.0 1 +9D7 sp2_sp2_8 NA C4A CHB C1B 0.000 5.0 2 +9D7 sp2_sp2_9 C3D C4D CHA CAI 180.000 5.0 2 +9D7 sp2_sp2_10 CAP CAI CHA C4D 180.000 5.0 2 +9D7 sp2_sp2_11 NB C1B CHB C4A 0.000 5.0 2 +9D7 const_27 CHA C4D ND C1D 180.000 0.0 1 +9D7 const_28 C2D C3D C4D CHA 180.000 0.0 1 +9D7 const_29 CHA CAI CAO CAW 180.000 0.0 1 +9D7 const_30 CHA CAI CAP CAX 180.000 0.0 1 +9D7 const_31 C1D C2D C3D C4D 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +9D7 plan-12 ZN 0.060 +9D7 plan-12 ND 0.060 +9D7 plan-12 C1D 0.060 +9D7 plan-12 C4D 0.060 +9D7 plan-13 ZN 0.060 +9D7 plan-13 NC 0.060 +9D7 plan-13 C4C 0.060 +9D7 plan-13 C1C 0.060 +9D7 plan-14 ZN 0.060 +9D7 plan-14 NA 0.060 +9D7 plan-14 C1A 0.060 +9D7 plan-14 C4A 0.060 +9D7 plan-15 ZN 0.060 +9D7 plan-15 NB 0.060 +9D7 plan-15 C4B 0.060 +9D7 plan-15 C1B 0.060 +9D7 plan-1 C1A 0.020 +9D7 plan-1 C2A 0.020 +9D7 plan-1 C3A 0.020 +9D7 plan-1 C4A 0.020 +9D7 plan-1 CHA 0.020 +9D7 plan-1 CHB 0.020 +9D7 plan-1 H1 0.020 +9D7 plan-1 H2 0.020 +9D7 plan-1 NA 0.020 +9D7 plan-2 C1B 0.020 +9D7 plan-2 C2B 0.020 +9D7 plan-2 C3B 0.020 +9D7 plan-2 C4B 0.020 +9D7 plan-2 CHB 0.020 +9D7 plan-2 CHC 0.020 +9D7 plan-2 H12 0.020 +9D7 plan-2 H7 0.020 +9D7 plan-2 NB 0.020 +9D7 plan-3 C1D 0.020 +9D7 plan-3 C2D 0.020 +9D7 plan-3 C3D 0.020 +9D7 plan-3 C4D 0.020 +9D7 plan-3 CHA 0.020 +9D7 plan-3 CHD 0.020 +9D7 plan-3 H4 0.020 +9D7 plan-3 H8 0.020 +9D7 plan-3 ND 0.020 +9D7 plan-4 C1C 0.020 +9D7 plan-4 C2C 0.020 +9D7 plan-4 C3C 0.020 +9D7 plan-4 C4C 0.020 +9D7 plan-4 CHC 0.020 +9D7 plan-4 CHD 0.020 +9D7 plan-4 H11 0.020 +9D7 plan-4 H14 0.020 +9D7 plan-4 NC 0.020 +9D7 plan-5 CAI 0.020 +9D7 plan-5 CAO 0.020 +9D7 plan-5 CAP 0.020 +9D7 plan-5 CAW 0.020 +9D7 plan-5 CAX 0.020 +9D7 plan-5 CBD 0.020 +9D7 plan-5 CHA 0.020 +9D7 plan-5 H10 0.020 +9D7 plan-5 H15 0.020 +9D7 plan-5 H5 0.020 +9D7 plan-5 H6 0.020 +9D7 plan-5 H9 0.020 +9D7 plan-6 CBE 0.020 +9D7 plan-6 CBF 0.020 +9D7 plan-6 CBG 0.020 +9D7 plan-6 CBH 0.020 +9D7 plan-6 CBI 0.020 +9D7 plan-6 CBJ 0.020 +9D7 plan-6 CBK 0.020 +9D7 plan-6 CHC 0.020 +9D7 plan-6 H16 0.020 +9D7 plan-6 H17 0.020 +9D7 plan-6 H18 0.020 +9D7 plan-6 H19 0.020 +9D7 plan-7 C1A 0.020 +9D7 plan-7 C4D 0.020 +9D7 plan-7 CAI 0.020 +9D7 plan-7 CHA 0.020 +9D7 plan-8 C1B 0.020 +9D7 plan-8 C4A 0.020 +9D7 plan-8 CHB 0.020 +9D7 plan-8 H3 0.020 +9D7 plan-9 C1C 0.020 +9D7 plan-9 C4B 0.020 +9D7 plan-9 CBE 0.020 +9D7 plan-9 CHC 0.020 +9D7 plan-10 C1D 0.020 +9D7 plan-10 C4C 0.020 +9D7 plan-10 CHD 0.020 +9D7 plan-10 H13 0.020 +9D7 plan-11 CBJ 0.020 +9D7 plan-11 CBK 0.020 +9D7 plan-11 OBL 0.020 +9D7 plan-11 OBM 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +9D7 ring-1 C2A YES +9D7 ring-1 C3A YES +9D7 ring-1 C1A YES +9D7 ring-1 NA YES +9D7 ring-1 C4A YES +9D7 ring-2 NB YES +9D7 ring-2 C1B YES +9D7 ring-2 C4B YES +9D7 ring-2 C2B YES +9D7 ring-2 C3B YES +9D7 ring-3 C4D YES +9D7 ring-3 C3D YES +9D7 ring-3 ND YES +9D7 ring-3 C1D YES +9D7 ring-3 C2D YES +9D7 ring-4 NC YES +9D7 ring-4 C1C YES +9D7 ring-4 C4C YES +9D7 ring-4 C2C YES +9D7 ring-4 C3C YES +9D7 ring-5 CAI YES +9D7 ring-5 CAO YES +9D7 ring-5 CAP YES +9D7 ring-5 CAW YES +9D7 ring-5 CAX YES +9D7 ring-5 CBD YES +9D7 ring-6 CBE YES +9D7 ring-6 CBF YES +9D7 ring-6 CBG YES +9D7 ring-6 CBH YES +9D7 ring-6 CBI YES +9D7 ring-6 CBJ YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9D7 acedrg 311 'dictionary generator' +9D7 'acedrg_database' 12 'data source' +9D7 rdkit 2019.09.1 'Chemoinformatics tool' +9D7 servalcat 0.4.93 'optimization tool' +9D7 metalCoord 0.1.63 'metal coordination analysis' diff --git a/9/9F0.cif b/9/9F0.cif new file mode 100644 index 000000000..9fe366f5d --- /dev/null +++ b/9/9F0.cif @@ -0,0 +1,908 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +9F0 9F0 . NON-POLYMER 121 58 . + +data_comp_9F0 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +9F0 PT1 PT1 PT PT 0.00 -24.488 6.555 -7.749 +9F0 PT3 PT3 PT PT 0.00 -25.550 -11.834 -6.412 +9F0 PT2 PT2 PT PT 0.00 -24.649 -1.433 8.871 +9F0 C2 C2 C CR6 0 -24.976 -2.165 -0.306 +9F0 C3 C3 C CR6 0 -25.031 -3.555 -2.369 +9F0 C4 C4 C CR6 0 -24.953 -1.037 -2.539 +9F0 C5 C5 C CR16 0 -24.322 -3.846 -3.533 +9F0 C7 C7 C CR6 0 -25.260 -6.094 -3.656 +9F0 C8 C8 C CR16 0 -26.013 -5.760 -2.525 +9F0 C10 C10 C CR16 0 -24.025 -0.028 -2.286 +9F0 C12 C12 C CR6 0 -24.827 1.311 -4.160 +9F0 C14 C14 C CR16 0 -25.751 -0.894 -3.672 +9F0 C21 C21 C CR6 0 -24.843 -1.809 4.038 +9F0 C22 C22 C CR6 0 -24.752 2.550 -5.017 +9F0 C23 C23 C CR16 0 -25.978 -8.544 -3.731 +9F0 C24 C24 C CR16 0 -26.053 -9.761 -4.379 +9F0 C27 C27 C CR16 0 -24.851 -7.706 -5.598 +9F0 C28 C28 C CR16 0 -24.143 3.719 -4.584 +9F0 N30 N30 N NRD6 1 -24.645 4.898 -6.603 +9F0 C32 C32 C CR16 0 -25.331 2.629 -6.275 +9F0 C34 C34 C CR16 0 -25.259 -0.632 6.094 +9F0 N41 N41 N N32 1 -22.681 -0.964 8.787 +9F0 C50 C50 C CH2 0 -22.209 -0.813 10.172 +9F0 C51 C51 C CH2 0 -23.341 -0.362 11.067 +9F0 N49 N49 N N31 1 -24.511 -1.236 10.862 +9F0 C52 C52 C CH2 0 -25.834 -0.739 11.284 +9F0 C53 C53 C CH2 0 -26.918 -1.522 10.580 +9F0 N42 N42 N N32 1 -26.650 -1.571 9.135 +9F0 N35 N35 N NRD6 1 -24.787 -1.606 6.864 +9F0 C36 C36 C CR16 0 -24.355 -2.686 6.224 +9F0 C37 C37 C CR16 0 -24.374 -2.830 4.851 +9F0 C33 C33 C CR16 0 -25.318 -0.696 4.716 +9F0 C17 C17 C CR6 0 -24.897 -1.934 2.537 +9F0 C18 C18 C CR16 0 -25.704 -1.109 1.743 +9F0 C19 C19 C CR16 0 -25.730 -1.202 0.364 +9F0 C16 C16 C CR16 0 -24.090 -2.839 1.839 +9F0 C15 C15 C CR16 0 -24.113 -2.943 0.462 +9F0 N1 N1 N NH0 0 -24.957 -2.248 -1.750 +9F0 C13 C13 C CR16 0 -25.703 0.255 -4.440 +9F0 C11 C11 C CR16 0 -23.980 1.114 -3.062 +9F0 C31 C31 C CR16 0 -25.246 3.790 -7.019 +9F0 C29 C29 C CR16 0 -24.106 4.838 -5.392 +9F0 N47 N47 N N32 1 -22.474 6.398 -7.872 +9F0 C60 C60 C CH2 0 -21.989 7.555 -8.641 +9F0 C61 C61 C CH2 0 -23.050 8.023 -9.611 +9F0 N46 N46 N N31 1 -24.330 8.193 -8.898 +9F0 C59 C59 C CH2 0 -25.571 8.223 -9.693 +9F0 C58 C58 C CH2 0 -26.752 7.918 -8.801 +9F0 N48 N48 N N32 1 -26.489 6.706 -8.010 +9F0 C9 C9 C CR16 0 -25.920 -4.526 -1.909 +9F0 C6 C6 C CR16 0 -24.417 -5.084 -4.138 +9F0 C20 C20 C CR6 0 -25.380 -7.451 -4.341 +9F0 C26 C26 C CR16 0 -24.972 -8.954 -6.175 +9F0 N25 N25 N NRD6 1 -25.557 -9.991 -5.588 +9F0 N43 N43 N N32 1 -23.881 -12.375 -5.402 +9F0 C57 C57 C CH2 0 -23.529 -13.736 -5.838 +9F0 C56 C56 C CH2 0 -24.770 -14.490 -6.260 +9F0 N45 N45 N N31 1 -25.546 -13.673 -7.212 +9F0 C55 C55 C CH2 0 -26.970 -14.000 -7.411 +9F0 C54 C54 C CH2 0 -27.684 -12.811 -8.012 +9F0 N44 N44 N N32 1 -27.378 -11.595 -7.244 +9F0 H5 H5 H H 0 -23.719 -3.211 -3.878 +9F0 H8 H8 H H 0 -26.606 -6.390 -2.156 +9F0 H10 H10 H H 0 -23.448 -0.105 -1.546 +9F0 H14 H14 H H 0 -26.381 -1.562 -3.882 +9F0 H23 H23 H H 0 -26.353 -8.466 -2.871 +9F0 H24 H24 H H 0 -26.477 -10.477 -3.933 +9F0 H27 H27 H H 0 -24.426 -7.022 -6.086 +9F0 H28 H28 H H 0 -23.735 3.761 -3.736 +9F0 H32 H32 H H 0 -25.765 1.883 -6.650 +9F0 H34 H34 H H 0 -25.574 0.150 6.518 +9F0 H9X H9X H H 0 -22.643 -0.193 8.361 +9F0 H41 H41 H H 0 -22.208 -1.563 8.347 +9F0 H50 H50 H H 0 -21.481 -0.153 10.199 +9F0 H9L H9L H H 0 -21.856 -1.673 10.492 +9F0 H51 H51 H H 0 -23.568 0.567 10.849 +9F0 H9M H9M H H 0 -23.061 -0.398 12.004 +9F0 H49 H49 H H 0 -24.351 -2.049 11.292 +9F0 H9N H9N H H 0 -25.928 -0.834 12.254 +9F0 H52 H52 H H 0 -25.928 0.211 11.058 +9F0 H9O H9O H H 0 -26.953 -2.437 10.939 +9F0 H53 H53 H H 0 -27.790 -1.097 10.737 +9F0 H9Y H9Y H H 0 -27.018 -2.285 8.773 +9F0 H42 H42 H H 0 -27.010 -0.869 8.744 +9F0 H36 H36 H H 0 -24.015 -3.398 6.742 +9F0 H37 H37 H H 0 -24.047 -3.629 4.475 +9F0 H33 H33 H H 0 -25.655 0.045 4.242 +9F0 H18 H18 H H 0 -26.270 -0.479 2.152 +9F0 H19 H19 H H 0 -26.317 -0.650 -0.123 +9F0 H16 H16 H H 0 -23.513 -3.411 2.314 +9F0 H15 H15 H H 0 -23.565 -3.582 0.040 +9F0 H13 H13 H H 0 -26.298 0.323 -5.165 +9F0 H11 H11 H H 0 -23.358 1.779 -2.828 +9F0 H31 H31 H H 0 -25.640 3.798 -7.877 +9F0 H29 H29 H H 0 -23.672 5.610 -5.064 +9F0 H91 H91 H H 0 -22.326 5.649 -8.314 +9F0 H47 H47 H H 0 -22.088 6.350 -7.082 +9F0 H9V H9V H H 0 -21.759 8.284 -8.023 +9F0 H60 H60 H H 0 -21.177 7.303 -9.134 +9F0 H9W H9W H H 0 -22.782 8.873 -10.016 +9F0 H61 H61 H H 0 -23.145 7.358 -10.325 +9F0 H46 H46 H H 0 -24.285 8.978 -8.394 +9F0 H59 H59 H H 0 -25.531 7.555 -10.410 +9F0 H9U H9U H H 0 -25.680 9.105 -10.103 +9F0 H58 H58 H H 0 -27.557 7.783 -9.349 +9F0 H9T H9T H H 0 -26.916 8.675 -8.196 +9F0 H48 H48 H H 0 -26.955 6.714 -7.262 +9F0 H92 H92 H H 0 -26.744 5.995 -8.464 +9F0 H9 H9 H H 0 -26.438 -4.356 -1.141 +9F0 H6 H6 H H 0 -23.883 -5.245 -4.894 +9F0 H26 H26 H H 0 -24.610 -9.083 -7.038 +9F0 H43 H43 H H 0 -24.112 -12.373 -4.552 +9F0 H9Z H9Z H H 0 -23.213 -11.814 -5.524 +9F0 H9S H9S H H 0 -22.900 -13.685 -6.592 +9F0 H57 H57 H H 0 -23.087 -14.211 -5.101 +9F0 H9R H9R H H 0 -24.520 -15.338 -6.680 +9F0 H56 H56 H H 0 -25.308 -14.688 -5.465 +9F0 H45 H45 H H 0 -25.117 -13.701 -8.041 +9F0 H9Q H9Q H H 0 -27.050 -14.774 -8.005 +9F0 H55 H55 H H 0 -27.390 -14.225 -6.555 +9F0 H54 H54 H H 0 -28.655 -12.968 -8.004 +9F0 H9P H9P H H 0 -27.400 -12.690 -8.946 +9F0 H44 H44 H H 0 -27.460 -10.878 -7.749 +9F0 H90 H90 H H 0 -27.953 -11.511 -6.582 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9F0 C2 C[6a](C[6a]C[6a]H)2(NC[6a]2){1|C<3>,2|H<1>} +9F0 C3 C[6a](C[6a]C[6a]H)2(NC[6a]2){1|C<3>,2|H<1>} +9F0 C4 C[6a](C[6a]C[6a]H)2(NC[6a]2){1|C<3>,2|H<1>} +9F0 C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +9F0 C7 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +9F0 C8 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +9F0 C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +9F0 C12 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +9F0 C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +9F0 C21 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|N<2>,2|C<3>,4|H<1>} +9F0 C22 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|N<2>,2|C<3>,4|H<1>} +9F0 C23 C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(H){1|H<1>,3|C<3>} +9F0 C24 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +9F0 C27 C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(H){1|H<1>,3|C<3>} +9F0 C28 C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(H){1|H<1>,3|C<3>} +9F0 N30 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +9F0 C32 C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(H){1|H<1>,3|C<3>} +9F0 C34 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +9F0 N41 N(CCHH)(H)2 +9F0 C50 C(CHHN)(NHH)(H)2 +9F0 C51 C(CHHN)(NCH)(H)2 +9F0 N49 N(CCHH)2(H) +9F0 C52 C(CHHN)(NCH)(H)2 +9F0 C53 C(CHHN)(NHH)(H)2 +9F0 N42 N(CCHH)(H)2 +9F0 N35 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +9F0 C36 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +9F0 C37 C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(H){1|H<1>,3|C<3>} +9F0 C33 C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(H){1|H<1>,3|C<3>} +9F0 C17 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +9F0 C18 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +9F0 C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +9F0 C16 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +9F0 C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +9F0 N1 N(C[6a]C[6a]2)3 +9F0 C13 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +9F0 C11 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +9F0 C31 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +9F0 C29 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +9F0 N47 N(CCHH)(H)2 +9F0 C60 C(CHHN)(NHH)(H)2 +9F0 C61 C(CHHN)(NCH)(H)2 +9F0 N46 N(CCHH)2(H) +9F0 C59 C(CHHN)(NCH)(H)2 +9F0 C58 C(CHHN)(NHH)(H)2 +9F0 N48 N(CCHH)(H)2 +9F0 C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +9F0 C6 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +9F0 C20 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|N<2>,2|C<3>,4|H<1>} +9F0 C26 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +9F0 N25 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +9F0 N43 N(CCHH)(H)2 +9F0 C57 C(CHHN)(NHH)(H)2 +9F0 C56 C(CHHN)(NCH)(H)2 +9F0 N45 N(CCHH)2(H) +9F0 C55 C(CHHN)(NCH)(H)2 +9F0 C54 C(CHHN)(NHH)(H)2 +9F0 N44 N(CCHH)(H)2 +9F0 H5 H(C[6a]C[6a]2) +9F0 H8 H(C[6a]C[6a]2) +9F0 H10 H(C[6a]C[6a]2) +9F0 H14 H(C[6a]C[6a]2) +9F0 H23 H(C[6a]C[6a]2) +9F0 H24 H(C[6a]C[6a]N[6a]) +9F0 H27 H(C[6a]C[6a]2) +9F0 H28 H(C[6a]C[6a]2) +9F0 H32 H(C[6a]C[6a]2) +9F0 H34 H(C[6a]C[6a]N[6a]) +9F0 H9X H(NCH) +9F0 H41 H(NCH) +9F0 H50 H(CCHN) +9F0 H9L H(CCHN) +9F0 H51 H(CCHN) +9F0 H9M H(CCHN) +9F0 H49 H(NCC) +9F0 H9N H(CCHN) +9F0 H52 H(CCHN) +9F0 H9O H(CCHN) +9F0 H53 H(CCHN) +9F0 H9Y H(NCH) +9F0 H42 H(NCH) +9F0 H36 H(C[6a]C[6a]N[6a]) +9F0 H37 H(C[6a]C[6a]2) +9F0 H33 H(C[6a]C[6a]2) +9F0 H18 H(C[6a]C[6a]2) +9F0 H19 H(C[6a]C[6a]2) +9F0 H16 H(C[6a]C[6a]2) +9F0 H15 H(C[6a]C[6a]2) +9F0 H13 H(C[6a]C[6a]2) +9F0 H11 H(C[6a]C[6a]2) +9F0 H31 H(C[6a]C[6a]N[6a]) +9F0 H29 H(C[6a]C[6a]N[6a]) +9F0 H91 H(NCH) +9F0 H47 H(NCH) +9F0 H9V H(CCHN) +9F0 H60 H(CCHN) +9F0 H9W H(CCHN) +9F0 H61 H(CCHN) +9F0 H46 H(NCC) +9F0 H59 H(CCHN) +9F0 H9U H(CCHN) +9F0 H58 H(CCHN) +9F0 H9T H(CCHN) +9F0 H48 H(NCH) +9F0 H92 H(NCH) +9F0 H9 H(C[6a]C[6a]2) +9F0 H6 H(C[6a]C[6a]2) +9F0 H26 H(C[6a]C[6a]N[6a]) +9F0 H43 H(NCH) +9F0 H9Z H(NCH) +9F0 H9S H(CCHN) +9F0 H57 H(CCHN) +9F0 H9R H(CCHN) +9F0 H56 H(CCHN) +9F0 H45 H(NCC) +9F0 H9Q H(CCHN) +9F0 H55 H(CCHN) +9F0 H54 H(CCHN) +9F0 H9P H(CCHN) +9F0 H44 H(NCH) +9F0 H90 H(NCH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +9F0 N46 PT1 SINGLE n 2.02 0.03 2.02 0.03 +9F0 N48 PT1 SINGLE n 2.02 0.03 2.02 0.03 +9F0 PT1 N47 SINGLE n 2.02 0.03 2.02 0.03 +9F0 PT1 N30 SINGLE n 2.02 0.03 2.02 0.03 +9F0 N44 PT3 SINGLE n 2.02 0.03 2.02 0.03 +9F0 N45 PT3 SINGLE n 2.02 0.03 2.02 0.03 +9F0 PT3 N43 SINGLE n 2.02 0.03 2.02 0.03 +9F0 PT3 N25 SINGLE n 2.02 0.03 2.02 0.03 +9F0 N35 PT2 SINGLE n 2.02 0.03 2.02 0.03 +9F0 N41 PT2 SINGLE n 2.02 0.03 2.02 0.03 +9F0 PT2 N42 SINGLE n 2.02 0.03 2.02 0.03 +9F0 PT2 N49 SINGLE n 2.02 0.03 2.02 0.03 +9F0 N46 C59 SINGLE n 1.470 0.0113 1.470 0.0113 +9F0 C59 C58 SINGLE n 1.507 0.0200 1.507 0.0200 +9F0 C61 N46 SINGLE n 1.470 0.0113 1.470 0.0113 +9F0 C60 C61 SINGLE n 1.507 0.0200 1.507 0.0200 +9F0 C58 N48 SINGLE n 1.467 0.0200 1.467 0.0200 +9F0 N47 C60 SINGLE n 1.467 0.0200 1.467 0.0200 +9F0 C55 C54 SINGLE n 1.507 0.0200 1.507 0.0200 +9F0 C54 N44 SINGLE n 1.467 0.0200 1.467 0.0200 +9F0 N45 C55 SINGLE n 1.470 0.0113 1.470 0.0113 +9F0 C56 N45 SINGLE n 1.470 0.0113 1.470 0.0113 +9F0 N30 C31 DOUBLE y 1.332 0.0124 1.332 0.0124 +9F0 C32 C31 SINGLE y 1.381 0.0109 1.381 0.0109 +9F0 N30 C29 SINGLE y 1.332 0.0124 1.332 0.0124 +9F0 C22 C32 DOUBLE y 1.379 0.0100 1.379 0.0100 +9F0 C57 C56 SINGLE n 1.507 0.0200 1.507 0.0200 +9F0 C27 C26 DOUBLE y 1.381 0.0109 1.381 0.0109 +9F0 C26 N25 SINGLE y 1.332 0.0124 1.332 0.0124 +9F0 N43 C57 SINGLE n 1.467 0.0200 1.467 0.0200 +9F0 C27 C20 SINGLE y 1.379 0.0100 1.379 0.0100 +9F0 C24 N25 DOUBLE y 1.332 0.0124 1.332 0.0124 +9F0 C28 C29 DOUBLE y 1.381 0.0109 1.381 0.0109 +9F0 C22 C28 SINGLE y 1.379 0.0100 1.379 0.0100 +9F0 C12 C22 SINGLE n 1.485 0.0105 1.485 0.0105 +9F0 C12 C13 DOUBLE y 1.393 0.0100 1.393 0.0100 +9F0 C14 C13 SINGLE y 1.382 0.0100 1.382 0.0100 +9F0 C7 C20 SINGLE n 1.486 0.0138 1.486 0.0138 +9F0 C23 C20 DOUBLE y 1.379 0.0100 1.379 0.0100 +9F0 C12 C11 SINGLE y 1.393 0.0100 1.393 0.0100 +9F0 C23 C24 SINGLE y 1.381 0.0109 1.381 0.0109 +9F0 C7 C6 SINGLE y 1.393 0.0100 1.393 0.0100 +9F0 C5 C6 DOUBLE y 1.382 0.0100 1.382 0.0100 +9F0 C7 C8 DOUBLE y 1.393 0.0100 1.393 0.0100 +9F0 C4 C14 DOUBLE y 1.392 0.0100 1.392 0.0100 +9F0 C3 C5 SINGLE y 1.392 0.0100 1.392 0.0100 +9F0 C10 C11 DOUBLE y 1.382 0.0100 1.382 0.0100 +9F0 C4 C10 SINGLE y 1.392 0.0100 1.392 0.0100 +9F0 C4 N1 SINGLE n 1.421 0.0132 1.421 0.0132 +9F0 C8 C9 SINGLE y 1.382 0.0100 1.382 0.0100 +9F0 C3 C9 DOUBLE y 1.392 0.0100 1.392 0.0100 +9F0 C3 N1 SINGLE n 1.421 0.0132 1.421 0.0132 +9F0 C2 N1 SINGLE n 1.421 0.0132 1.421 0.0132 +9F0 C2 C19 SINGLE y 1.392 0.0100 1.392 0.0100 +9F0 C2 C15 DOUBLE y 1.392 0.0100 1.392 0.0100 +9F0 C18 C19 DOUBLE y 1.382 0.0100 1.382 0.0100 +9F0 C16 C15 SINGLE y 1.382 0.0100 1.382 0.0100 +9F0 C17 C18 SINGLE y 1.393 0.0100 1.393 0.0100 +9F0 C17 C16 DOUBLE y 1.393 0.0100 1.393 0.0100 +9F0 C21 C17 SINGLE n 1.485 0.0105 1.485 0.0105 +9F0 C21 C33 SINGLE y 1.379 0.0100 1.379 0.0100 +9F0 C21 C37 DOUBLE y 1.379 0.0100 1.379 0.0100 +9F0 C34 C33 DOUBLE y 1.381 0.0109 1.381 0.0109 +9F0 C36 C37 SINGLE y 1.381 0.0109 1.381 0.0109 +9F0 C34 N35 SINGLE y 1.332 0.0124 1.332 0.0124 +9F0 N35 C36 DOUBLE y 1.332 0.0124 1.332 0.0124 +9F0 N41 C50 SINGLE n 1.467 0.0200 1.467 0.0200 +9F0 C53 N42 SINGLE n 1.467 0.0200 1.467 0.0200 +9F0 C50 C51 SINGLE n 1.507 0.0200 1.507 0.0200 +9F0 C52 C53 SINGLE n 1.507 0.0200 1.507 0.0200 +9F0 C51 N49 SINGLE n 1.470 0.0113 1.470 0.0113 +9F0 N49 C52 SINGLE n 1.470 0.0113 1.470 0.0113 +9F0 C5 H5 SINGLE n 1.085 0.0150 0.942 0.0189 +9F0 C8 H8 SINGLE n 1.085 0.0150 0.943 0.0149 +9F0 C10 H10 SINGLE n 1.085 0.0150 0.942 0.0189 +9F0 C14 H14 SINGLE n 1.085 0.0150 0.942 0.0189 +9F0 C23 H23 SINGLE n 1.085 0.0150 0.946 0.0200 +9F0 C24 H24 SINGLE n 1.085 0.0150 0.944 0.0200 +9F0 C27 H27 SINGLE n 1.085 0.0150 0.946 0.0200 +9F0 C28 H28 SINGLE n 1.085 0.0150 0.946 0.0200 +9F0 C32 H32 SINGLE n 1.085 0.0150 0.946 0.0200 +9F0 C34 H34 SINGLE n 1.085 0.0150 0.944 0.0200 +9F0 N41 H9X SINGLE n 1.018 0.0520 0.881 0.0200 +9F0 N41 H41 SINGLE n 1.018 0.0520 0.881 0.0200 +9F0 C50 H50 SINGLE n 1.092 0.0100 0.983 0.0200 +9F0 C50 H9L SINGLE n 1.092 0.0100 0.983 0.0200 +9F0 C51 H51 SINGLE n 1.092 0.0100 0.979 0.0178 +9F0 C51 H9M SINGLE n 1.092 0.0100 0.979 0.0178 +9F0 N49 H49 SINGLE n 1.018 0.0520 0.927 0.0200 +9F0 C52 H9N SINGLE n 1.092 0.0100 0.979 0.0178 +9F0 C52 H52 SINGLE n 1.092 0.0100 0.979 0.0178 +9F0 C53 H9O SINGLE n 1.092 0.0100 0.983 0.0200 +9F0 C53 H53 SINGLE n 1.092 0.0100 0.983 0.0200 +9F0 N42 H9Y SINGLE n 1.018 0.0520 0.881 0.0200 +9F0 N42 H42 SINGLE n 1.018 0.0520 0.881 0.0200 +9F0 C36 H36 SINGLE n 1.085 0.0150 0.944 0.0200 +9F0 C37 H37 SINGLE n 1.085 0.0150 0.946 0.0200 +9F0 C33 H33 SINGLE n 1.085 0.0150 0.946 0.0200 +9F0 C18 H18 SINGLE n 1.085 0.0150 0.943 0.0149 +9F0 C19 H19 SINGLE n 1.085 0.0150 0.942 0.0189 +9F0 C16 H16 SINGLE n 1.085 0.0150 0.943 0.0149 +9F0 C15 H15 SINGLE n 1.085 0.0150 0.942 0.0189 +9F0 C13 H13 SINGLE n 1.085 0.0150 0.943 0.0149 +9F0 C11 H11 SINGLE n 1.085 0.0150 0.943 0.0149 +9F0 C31 H31 SINGLE n 1.085 0.0150 0.944 0.0200 +9F0 C29 H29 SINGLE n 1.085 0.0150 0.944 0.0200 +9F0 N47 H91 SINGLE n 1.018 0.0520 0.881 0.0200 +9F0 N47 H47 SINGLE n 1.018 0.0520 0.881 0.0200 +9F0 C60 H9V SINGLE n 1.092 0.0100 0.983 0.0200 +9F0 C60 H60 SINGLE n 1.092 0.0100 0.983 0.0200 +9F0 C61 H9W SINGLE n 1.092 0.0100 0.979 0.0178 +9F0 C61 H61 SINGLE n 1.092 0.0100 0.979 0.0178 +9F0 N46 H46 SINGLE n 1.018 0.0520 0.927 0.0200 +9F0 C59 H59 SINGLE n 1.092 0.0100 0.979 0.0178 +9F0 C59 H9U SINGLE n 1.092 0.0100 0.979 0.0178 +9F0 C58 H58 SINGLE n 1.092 0.0100 0.983 0.0200 +9F0 C58 H9T SINGLE n 1.092 0.0100 0.983 0.0200 +9F0 N48 H48 SINGLE n 1.018 0.0520 0.881 0.0200 +9F0 N48 H92 SINGLE n 1.018 0.0520 0.881 0.0200 +9F0 C9 H9 SINGLE n 1.085 0.0150 0.942 0.0189 +9F0 C6 H6 SINGLE n 1.085 0.0150 0.943 0.0149 +9F0 C26 H26 SINGLE n 1.085 0.0150 0.944 0.0200 +9F0 N43 H43 SINGLE n 1.018 0.0520 0.881 0.0200 +9F0 N43 H9Z SINGLE n 1.018 0.0520 0.881 0.0200 +9F0 C57 H9S SINGLE n 1.092 0.0100 0.983 0.0200 +9F0 C57 H57 SINGLE n 1.092 0.0100 0.983 0.0200 +9F0 C56 H9R SINGLE n 1.092 0.0100 0.979 0.0178 +9F0 C56 H56 SINGLE n 1.092 0.0100 0.979 0.0178 +9F0 N45 H45 SINGLE n 1.018 0.0520 0.927 0.0200 +9F0 C55 H9Q SINGLE n 1.092 0.0100 0.979 0.0178 +9F0 C55 H55 SINGLE n 1.092 0.0100 0.979 0.0178 +9F0 C54 H54 SINGLE n 1.092 0.0100 0.983 0.0200 +9F0 C54 H9P SINGLE n 1.092 0.0100 0.983 0.0200 +9F0 N44 H44 SINGLE n 1.018 0.0520 0.881 0.0200 +9F0 N44 H90 SINGLE n 1.018 0.0520 0.881 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +9F0 PT1 N46 C59 109.47 5.0 +9F0 PT1 N46 C61 109.47 5.0 +9F0 PT1 N46 H46 109.47 5.0 +9F0 PT1 N48 C58 109.47 5.0 +9F0 PT1 N48 H48 109.47 5.0 +9F0 PT1 N48 H92 109.47 5.0 +9F0 PT1 N47 C60 109.47 5.0 +9F0 PT1 N47 H91 109.47 5.0 +9F0 PT1 N47 H47 109.47 5.0 +9F0 PT1 N30 C31 121.6650 5.0 +9F0 PT1 N30 C29 121.6650 5.0 +9F0 PT3 N44 C54 109.47 5.0 +9F0 PT3 N44 H44 109.47 5.0 +9F0 PT3 N44 H90 109.47 5.0 +9F0 PT3 N45 C55 109.47 5.0 +9F0 PT3 N45 C56 109.47 5.0 +9F0 PT3 N45 H45 109.47 5.0 +9F0 PT3 N43 C57 109.47 5.0 +9F0 PT3 N43 H43 109.47 5.0 +9F0 PT3 N43 H9Z 109.47 5.0 +9F0 PT3 N25 C26 121.6650 5.0 +9F0 PT3 N25 C24 121.6650 5.0 +9F0 PT2 N35 C34 121.6650 5.0 +9F0 PT2 N35 C36 121.6650 5.0 +9F0 PT2 N41 C50 109.47 5.0 +9F0 PT2 N41 H9X 109.47 5.0 +9F0 PT2 N41 H41 109.47 5.0 +9F0 PT2 N42 C53 109.47 5.0 +9F0 PT2 N42 H9Y 109.47 5.0 +9F0 PT2 N42 H42 109.47 5.0 +9F0 PT2 N49 C51 109.47 5.0 +9F0 PT2 N49 C52 109.47 5.0 +9F0 PT2 N49 H49 109.47 5.0 +9F0 N1 C2 C19 120.660 1.50 +9F0 N1 C2 C15 120.660 1.50 +9F0 C19 C2 C15 118.680 1.50 +9F0 C5 C3 C9 118.680 1.50 +9F0 C5 C3 N1 120.660 1.50 +9F0 C9 C3 N1 120.660 1.50 +9F0 C14 C4 C10 118.680 1.50 +9F0 C14 C4 N1 120.660 1.50 +9F0 C10 C4 N1 120.660 1.50 +9F0 C6 C5 C3 120.442 1.50 +9F0 C6 C5 H5 119.846 1.50 +9F0 C3 C5 H5 119.712 1.50 +9F0 C20 C7 C6 121.202 1.50 +9F0 C20 C7 C8 121.202 1.50 +9F0 C6 C7 C8 117.597 1.50 +9F0 C7 C8 C9 121.420 1.50 +9F0 C7 C8 H8 119.441 1.50 +9F0 C9 C8 H8 119.139 1.50 +9F0 C11 C10 C4 120.442 1.50 +9F0 C11 C10 H10 119.846 1.50 +9F0 C4 C10 H10 119.712 1.50 +9F0 C22 C12 C13 121.202 1.50 +9F0 C22 C12 C11 121.202 1.50 +9F0 C13 C12 C11 117.597 1.50 +9F0 C13 C14 C4 120.442 1.50 +9F0 C13 C14 H14 119.846 1.50 +9F0 C4 C14 H14 119.712 1.50 +9F0 C17 C21 C33 121.674 1.50 +9F0 C17 C21 C37 121.674 1.50 +9F0 C33 C21 C37 116.652 1.51 +9F0 C32 C22 C28 116.652 1.51 +9F0 C32 C22 C12 121.674 1.50 +9F0 C28 C22 C12 121.674 1.50 +9F0 C20 C23 C24 119.648 1.50 +9F0 C20 C23 H23 120.311 1.50 +9F0 C24 C23 H23 120.042 1.50 +9F0 N25 C24 C23 123.691 1.50 +9F0 N25 C24 H24 117.991 1.50 +9F0 C23 C24 H24 118.318 1.65 +9F0 C26 C27 C20 119.648 1.50 +9F0 C26 C27 H27 120.042 1.50 +9F0 C20 C27 H27 120.311 1.50 +9F0 C29 C28 C22 119.648 1.50 +9F0 C29 C28 H28 120.042 1.50 +9F0 C22 C28 H28 120.311 1.50 +9F0 C31 N30 C29 116.670 2.24 +9F0 C31 C32 C22 119.648 1.50 +9F0 C31 C32 H32 120.042 1.50 +9F0 C22 C32 H32 120.311 1.50 +9F0 C33 C34 N35 123.691 1.50 +9F0 C33 C34 H34 118.318 1.65 +9F0 N35 C34 H34 117.991 1.50 +9F0 C50 N41 H9X 110.354 3.00 +9F0 C50 N41 H41 110.354 3.00 +9F0 H9X N41 H41 108.079 3.00 +9F0 N41 C50 C51 110.579 3.00 +9F0 N41 C50 H50 109.017 2.84 +9F0 N41 C50 H9L 109.017 2.84 +9F0 C51 C50 H50 109.610 1.50 +9F0 C51 C50 H9L 109.610 1.50 +9F0 H50 C50 H9L 107.773 2.83 +9F0 C50 C51 N49 111.808 3.00 +9F0 C50 C51 H51 108.842 3.00 +9F0 C50 C51 H9M 108.842 3.00 +9F0 N49 C51 H51 109.389 1.62 +9F0 N49 C51 H9M 109.389 1.62 +9F0 H51 C51 H9M 107.969 1.50 +9F0 C51 N49 C52 113.957 2.11 +9F0 C51 N49 H49 108.825 3.00 +9F0 C52 N49 H49 108.825 3.00 +9F0 C53 C52 N49 111.808 3.00 +9F0 C53 C52 H9N 108.842 3.00 +9F0 C53 C52 H52 108.842 3.00 +9F0 N49 C52 H9N 109.389 1.62 +9F0 N49 C52 H52 109.389 1.62 +9F0 H9N C52 H52 107.969 1.50 +9F0 N42 C53 C52 110.579 3.00 +9F0 N42 C53 H9O 109.017 2.84 +9F0 N42 C53 H53 109.017 2.84 +9F0 C52 C53 H9O 109.610 1.50 +9F0 C52 C53 H53 109.610 1.50 +9F0 H9O C53 H53 107.773 2.83 +9F0 C53 N42 H9Y 110.354 3.00 +9F0 C53 N42 H42 110.354 3.00 +9F0 H9Y N42 H42 108.079 3.00 +9F0 C34 N35 C36 116.670 2.24 +9F0 C37 C36 N35 123.691 1.50 +9F0 C37 C36 H36 118.318 1.65 +9F0 N35 C36 H36 117.991 1.50 +9F0 C21 C37 C36 119.648 1.50 +9F0 C21 C37 H37 120.311 1.50 +9F0 C36 C37 H37 120.042 1.50 +9F0 C21 C33 C34 119.648 1.50 +9F0 C21 C33 H33 120.311 1.50 +9F0 C34 C33 H33 120.042 1.50 +9F0 C18 C17 C16 117.597 1.50 +9F0 C18 C17 C21 121.202 1.50 +9F0 C16 C17 C21 121.202 1.50 +9F0 C19 C18 C17 121.420 1.50 +9F0 C19 C18 H18 119.139 1.50 +9F0 C17 C18 H18 119.441 1.50 +9F0 C2 C19 C18 120.442 1.50 +9F0 C2 C19 H19 119.712 1.50 +9F0 C18 C19 H19 119.846 1.50 +9F0 C15 C16 C17 121.420 1.50 +9F0 C15 C16 H16 119.139 1.50 +9F0 C17 C16 H16 119.441 1.50 +9F0 C2 C15 C16 120.442 1.50 +9F0 C2 C15 H15 119.712 1.50 +9F0 C16 C15 H15 119.846 1.50 +9F0 C4 N1 C3 120.000 3.00 +9F0 C4 N1 C2 120.000 3.00 +9F0 C3 N1 C2 120.000 3.00 +9F0 C12 C13 C14 121.420 1.50 +9F0 C12 C13 H13 119.441 1.50 +9F0 C14 C13 H13 119.139 1.50 +9F0 C12 C11 C10 121.420 1.50 +9F0 C12 C11 H11 119.441 1.50 +9F0 C10 C11 H11 119.139 1.50 +9F0 N30 C31 C32 123.691 1.50 +9F0 N30 C31 H31 117.991 1.50 +9F0 C32 C31 H31 118.318 1.65 +9F0 N30 C29 C28 123.691 1.50 +9F0 N30 C29 H29 117.991 1.50 +9F0 C28 C29 H29 118.318 1.65 +9F0 C60 N47 H91 110.354 3.00 +9F0 C60 N47 H47 110.354 3.00 +9F0 H91 N47 H47 108.079 3.00 +9F0 C61 C60 N47 110.579 3.00 +9F0 C61 C60 H9V 109.610 1.50 +9F0 C61 C60 H60 109.610 1.50 +9F0 N47 C60 H9V 109.017 2.84 +9F0 N47 C60 H60 109.017 2.84 +9F0 H9V C60 H60 107.773 2.83 +9F0 N46 C61 C60 111.808 3.00 +9F0 N46 C61 H9W 109.389 1.62 +9F0 N46 C61 H61 109.389 1.62 +9F0 C60 C61 H9W 108.842 3.00 +9F0 C60 C61 H61 108.842 3.00 +9F0 H9W C61 H61 107.969 1.50 +9F0 C59 N46 C61 113.957 2.11 +9F0 C59 N46 H46 108.825 3.00 +9F0 C61 N46 H46 108.825 3.00 +9F0 N46 C59 C58 111.808 3.00 +9F0 N46 C59 H59 109.389 1.62 +9F0 N46 C59 H9U 109.389 1.62 +9F0 C58 C59 H59 108.842 3.00 +9F0 C58 C59 H9U 108.842 3.00 +9F0 H59 C59 H9U 107.969 1.50 +9F0 C59 C58 N48 110.579 3.00 +9F0 C59 C58 H58 109.610 1.50 +9F0 C59 C58 H9T 109.610 1.50 +9F0 N48 C58 H58 109.017 2.84 +9F0 N48 C58 H9T 109.017 2.84 +9F0 H58 C58 H9T 107.773 2.83 +9F0 C58 N48 H48 110.354 3.00 +9F0 C58 N48 H92 110.354 3.00 +9F0 H48 N48 H92 108.079 3.00 +9F0 C8 C9 C3 120.442 1.50 +9F0 C8 C9 H9 119.846 1.50 +9F0 C3 C9 H9 119.712 1.50 +9F0 C7 C6 C5 121.420 1.50 +9F0 C7 C6 H6 119.441 1.50 +9F0 C5 C6 H6 119.139 1.50 +9F0 C27 C20 C7 121.674 1.50 +9F0 C27 C20 C23 116.652 1.51 +9F0 C7 C20 C23 121.674 1.50 +9F0 C27 C26 N25 123.691 1.50 +9F0 C27 C26 H26 118.318 1.65 +9F0 N25 C26 H26 117.991 1.50 +9F0 C26 N25 C24 116.670 2.24 +9F0 C57 N43 H43 110.354 3.00 +9F0 C57 N43 H9Z 110.354 3.00 +9F0 H43 N43 H9Z 108.079 3.00 +9F0 C56 C57 N43 110.579 3.00 +9F0 C56 C57 H9S 109.610 1.50 +9F0 C56 C57 H57 109.610 1.50 +9F0 N43 C57 H9S 109.017 2.84 +9F0 N43 C57 H57 109.017 2.84 +9F0 H9S C57 H57 107.773 2.83 +9F0 N45 C56 C57 111.808 3.00 +9F0 N45 C56 H9R 109.389 1.62 +9F0 N45 C56 H56 109.389 1.62 +9F0 C57 C56 H9R 108.842 3.00 +9F0 C57 C56 H56 108.842 3.00 +9F0 H9R C56 H56 107.969 1.50 +9F0 C55 N45 C56 113.957 2.11 +9F0 C55 N45 H45 108.825 3.00 +9F0 C56 N45 H45 108.825 3.00 +9F0 C54 C55 N45 111.808 3.00 +9F0 C54 C55 H9Q 108.842 3.00 +9F0 C54 C55 H55 108.842 3.00 +9F0 N45 C55 H9Q 109.389 1.62 +9F0 N45 C55 H55 109.389 1.62 +9F0 H9Q C55 H55 107.969 1.50 +9F0 C55 C54 N44 110.579 3.00 +9F0 C55 C54 H54 109.610 1.50 +9F0 C55 C54 H9P 109.610 1.50 +9F0 N44 C54 H54 109.017 2.84 +9F0 N44 C54 H9P 109.017 2.84 +9F0 H54 C54 H9P 107.773 2.83 +9F0 C54 N44 H44 110.354 3.00 +9F0 C54 N44 H90 110.354 3.00 +9F0 H44 N44 H90 108.079 3.00 +9F0 N47 PT1 N46 90.01 6.28 +9F0 N47 PT1 N48 180.0 5.03 +9F0 N47 PT1 N30 90.01 6.28 +9F0 N46 PT1 N48 90.01 6.28 +9F0 N46 PT1 N30 180.0 5.03 +9F0 N48 PT1 N30 90.01 6.28 +9F0 N41 PT2 N49 90.01 6.28 +9F0 N41 PT2 N42 180.0 5.03 +9F0 N41 PT2 N35 90.01 6.28 +9F0 N49 PT2 N42 90.01 6.28 +9F0 N49 PT2 N35 180.0 5.03 +9F0 N42 PT2 N35 90.01 6.28 +9F0 N44 PT3 N25 90.01 6.28 +9F0 N44 PT3 N45 90.01 6.28 +9F0 N44 PT3 N43 180.0 5.03 +9F0 N25 PT3 N45 180.0 5.03 +9F0 N25 PT3 N43 90.01 6.28 +9F0 N45 PT3 N43 90.01 6.28 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +9F0 const_0 C18 C19 C2 N1 180.000 0.0 1 +9F0 const_1 C16 C15 C2 N1 180.000 0.0 1 +9F0 sp2_sp2_1 C19 C2 N1 C4 180.000 5.0 2 +9F0 const_2 C32 C22 C28 C29 0.000 0.0 1 +9F0 const_3 C28 C22 C32 C31 0.000 0.0 1 +9F0 const_4 C20 C23 C24 N25 0.000 0.0 1 +9F0 const_5 C27 C20 C23 C24 0.000 0.0 1 +9F0 const_6 C23 C24 N25 C26 0.000 0.0 1 +9F0 const_7 C7 C20 C27 C26 180.000 0.0 1 +9F0 const_8 N25 C26 C27 C20 0.000 0.0 1 +9F0 const_9 C22 C28 C29 N30 0.000 0.0 1 +9F0 const_10 C32 C31 N30 C29 0.000 0.0 1 +9F0 const_11 C28 C29 N30 C31 0.000 0.0 1 +9F0 const_12 N30 C31 C32 C22 0.000 0.0 1 +9F0 const_13 C33 C34 N35 C36 0.000 0.0 1 +9F0 const_14 C21 C33 C34 N35 0.000 0.0 1 +9F0 sp3_sp3_1 C51 C50 N41 H9X 180.000 10.0 3 +9F0 sp3_sp3_2 N41 C50 C51 N49 180.000 10.0 3 +9F0 const_15 N1 C3 C5 C6 180.000 0.0 1 +9F0 sp2_sp2_2 C5 C3 N1 C4 180.000 5.0 2 +9F0 const_16 N1 C3 C9 C8 180.000 0.0 1 +9F0 sp3_sp3_3 C50 C51 N49 C52 -60.000 10.0 3 +9F0 sp3_sp3_4 C53 C52 N49 C51 180.000 10.0 3 +9F0 sp3_sp3_5 N49 C52 C53 N42 180.000 10.0 3 +9F0 sp3_sp3_6 C52 C53 N42 H9Y 180.000 10.0 3 +9F0 const_17 C37 C36 N35 C34 0.000 0.0 1 +9F0 const_18 N35 C36 C37 C21 0.000 0.0 1 +9F0 const_19 C16 C17 C18 C19 0.000 0.0 1 +9F0 const_20 C15 C16 C17 C18 0.000 0.0 1 +9F0 sp2_sp2_3 C14 C4 N1 C3 180.000 5.0 2 +9F0 const_21 C11 C10 C4 N1 180.000 0.0 1 +9F0 const_22 C13 C14 C4 N1 180.000 0.0 1 +9F0 const_23 C17 C18 C19 C2 0.000 0.0 1 +9F0 const_24 C2 C15 C16 C17 0.000 0.0 1 +9F0 sp3_sp3_7 C61 C60 N47 H91 180.000 10.0 3 +9F0 const_25 C3 C5 C6 C7 0.000 0.0 1 +9F0 sp3_sp3_8 N47 C60 C61 N46 180.000 10.0 3 +9F0 sp3_sp3_9 C60 C61 N46 C59 180.000 10.0 3 +9F0 sp3_sp3_10 C58 C59 N46 C61 -60.000 10.0 3 +9F0 sp3_sp3_11 N48 C58 C59 N46 180.000 10.0 3 +9F0 sp3_sp3_12 C59 C58 N48 H48 180.000 10.0 3 +9F0 const_26 C27 C26 N25 C24 0.000 0.0 1 +9F0 const_27 C5 C6 C7 C20 180.000 0.0 1 +9F0 sp2_sp2_4 C27 C20 C7 C6 180.000 5.0 2 +9F0 const_28 C20 C7 C8 C9 180.000 0.0 1 +9F0 sp3_sp3_13 C56 C57 N43 H43 180.000 10.0 3 +9F0 sp3_sp3_14 N45 C56 C57 N43 180.000 10.0 3 +9F0 sp3_sp3_15 C57 C56 N45 C55 180.000 10.0 3 +9F0 sp3_sp3_16 C54 C55 N45 C56 -60.000 10.0 3 +9F0 sp3_sp3_17 N44 C54 C55 N45 180.000 10.0 3 +9F0 sp3_sp3_18 C55 C54 N44 H44 180.000 10.0 3 +9F0 const_29 C7 C8 C9 C3 0.000 0.0 1 +9F0 const_30 C4 C10 C11 C12 0.000 0.0 1 +9F0 sp2_sp2_5 C13 C12 C22 C32 180.000 5.0 2 +9F0 const_31 C22 C12 C13 C14 180.000 0.0 1 +9F0 const_32 C10 C11 C12 C22 180.000 0.0 1 +9F0 const_33 C12 C13 C14 C4 0.000 0.0 1 +9F0 const_34 C17 C21 C37 C36 180.000 0.0 1 +9F0 const_35 C17 C21 C33 C34 180.000 0.0 1 +9F0 sp2_sp2_6 C18 C17 C21 C33 180.000 5.0 2 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +9F0 chir_1 N49 C51 C52 H49 both +9F0 chir_2 N46 C59 C61 H46 both +9F0 chir_3 N45 C55 C56 H45 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +9F0 plan-8 PT1 0.060 +9F0 plan-8 N30 0.060 +9F0 plan-8 C31 0.060 +9F0 plan-8 C29 0.060 +9F0 plan-9 PT3 0.060 +9F0 plan-9 N25 0.060 +9F0 plan-9 C26 0.060 +9F0 plan-9 C24 0.060 +9F0 plan-10 PT2 0.060 +9F0 plan-10 N35 0.060 +9F0 plan-10 C34 0.060 +9F0 plan-10 C36 0.060 +9F0 plan-1 C15 0.020 +9F0 plan-1 C16 0.020 +9F0 plan-1 C17 0.020 +9F0 plan-1 C18 0.020 +9F0 plan-1 C19 0.020 +9F0 plan-1 C2 0.020 +9F0 plan-1 C21 0.020 +9F0 plan-1 H15 0.020 +9F0 plan-1 H16 0.020 +9F0 plan-1 H18 0.020 +9F0 plan-1 H19 0.020 +9F0 plan-1 N1 0.020 +9F0 plan-2 C12 0.020 +9F0 plan-2 C22 0.020 +9F0 plan-2 C28 0.020 +9F0 plan-2 C29 0.020 +9F0 plan-2 C31 0.020 +9F0 plan-2 C32 0.020 +9F0 plan-2 H28 0.020 +9F0 plan-2 H29 0.020 +9F0 plan-2 H31 0.020 +9F0 plan-2 H32 0.020 +9F0 plan-2 N30 0.020 +9F0 plan-3 C20 0.020 +9F0 plan-3 C23 0.020 +9F0 plan-3 C24 0.020 +9F0 plan-3 C26 0.020 +9F0 plan-3 C27 0.020 +9F0 plan-3 C7 0.020 +9F0 plan-3 H23 0.020 +9F0 plan-3 H24 0.020 +9F0 plan-3 H26 0.020 +9F0 plan-3 H27 0.020 +9F0 plan-3 N25 0.020 +9F0 plan-4 C17 0.020 +9F0 plan-4 C21 0.020 +9F0 plan-4 C33 0.020 +9F0 plan-4 C34 0.020 +9F0 plan-4 C36 0.020 +9F0 plan-4 C37 0.020 +9F0 plan-4 H33 0.020 +9F0 plan-4 H34 0.020 +9F0 plan-4 H36 0.020 +9F0 plan-4 H37 0.020 +9F0 plan-4 N35 0.020 +9F0 plan-5 C20 0.020 +9F0 plan-5 C3 0.020 +9F0 plan-5 C5 0.020 +9F0 plan-5 C6 0.020 +9F0 plan-5 C7 0.020 +9F0 plan-5 C8 0.020 +9F0 plan-5 C9 0.020 +9F0 plan-5 H5 0.020 +9F0 plan-5 H6 0.020 +9F0 plan-5 H8 0.020 +9F0 plan-5 H9 0.020 +9F0 plan-5 N1 0.020 +9F0 plan-6 C10 0.020 +9F0 plan-6 C11 0.020 +9F0 plan-6 C12 0.020 +9F0 plan-6 C13 0.020 +9F0 plan-6 C14 0.020 +9F0 plan-6 C22 0.020 +9F0 plan-6 C4 0.020 +9F0 plan-6 H10 0.020 +9F0 plan-6 H11 0.020 +9F0 plan-6 H13 0.020 +9F0 plan-6 H14 0.020 +9F0 plan-6 N1 0.020 +9F0 plan-7 C2 0.020 +9F0 plan-7 C3 0.020 +9F0 plan-7 C4 0.020 +9F0 plan-7 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +9F0 ring-1 C2 YES +9F0 ring-1 C17 YES +9F0 ring-1 C18 YES +9F0 ring-1 C19 YES +9F0 ring-1 C16 YES +9F0 ring-1 C15 YES +9F0 ring-2 C22 YES +9F0 ring-2 C28 YES +9F0 ring-2 N30 YES +9F0 ring-2 C32 YES +9F0 ring-2 C31 YES +9F0 ring-2 C29 YES +9F0 ring-3 C23 YES +9F0 ring-3 C24 YES +9F0 ring-3 C27 YES +9F0 ring-3 C20 YES +9F0 ring-3 C26 YES +9F0 ring-3 N25 YES +9F0 ring-4 C21 YES +9F0 ring-4 C34 YES +9F0 ring-4 N35 YES +9F0 ring-4 C36 YES +9F0 ring-4 C37 YES +9F0 ring-4 C33 YES +9F0 ring-5 C3 YES +9F0 ring-5 C5 YES +9F0 ring-5 C7 YES +9F0 ring-5 C8 YES +9F0 ring-5 C9 YES +9F0 ring-5 C6 YES +9F0 ring-6 C4 YES +9F0 ring-6 C10 YES +9F0 ring-6 C12 YES +9F0 ring-6 C14 YES +9F0 ring-6 C13 YES +9F0 ring-6 C11 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9F0 acedrg 311 'dictionary generator' +9F0 'acedrg_database' 12 'data source' +9F0 rdkit 2019.09.1 'Chemoinformatics tool' +9F0 servalcat 0.4.93 'optimization tool' +9F0 metalCoord 0.1.63 'metal coordination analysis' diff --git a/9/9Q8.cif b/9/9Q8.cif index dfb8b4132..588c2a74d 100644 --- a/9/9Q8.cif +++ b/9/9Q8.cif @@ -7,31 +7,32 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -9Q8 9Q8 'tris(oxidaniumylidynemethyl)-tris(ox' NON-POLYMER 13 10 . +9Q8 9Q8 tris(oxidaniumylidynemethyl)-tris(oxidanyl)ruthenium NON-POLYMER 12 9 . data_comp_9Q8 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9Q8 O3 O O 1.000 -0.123 0.084 -0.087 -9Q8 C3 C CSP 0.000 -1.127 0.183 -0.046 -9Q8 RU RU RU 0.000 -2.959 0.331 -0.014 -9Q8 C1 C CSP 0.000 -3.073 -0.809 -1.446 -9Q8 O1 O O 1.000 -3.129 -1.409 -2.252 -9Q8 O6 O OH1 0.000 -3.052 -1.102 1.137 -9Q8 H2 H H 0.000 -2.191 -1.479 1.366 -9Q8 O5 O OH1 0.000 -2.863 1.767 -1.164 -9Q8 H1 H H 0.000 -1.961 2.002 -1.425 -9Q8 O4 O OH1 0.000 -2.829 1.479 1.423 -9Q8 H3 H H 0.000 -1.920 1.649 1.709 -9Q8 C2 C CSP 0.000 -4.788 0.480 0.017 -9Q8 O2 O O 1.000 -5.793 0.558 0.051 +9Q8 RU RU RU RU 9.00 -0.011 0.230 -0.006 +9Q8 O1 O1 O O 0 0.138 -2.844 0.131 +9Q8 C1 C1 C C -2 0.079 -1.626 0.077 +9Q8 C2 C2 C C -2 1.847 0.320 0.009 +9Q8 O2 O2 O O 0 3.066 0.380 0.018 +9Q8 C3 C3 C C -2 -1.868 0.139 -0.021 +9Q8 O3 O3 O O 0 -3.087 0.079 -0.031 +9Q8 O5 O5 O O -1 -0.032 0.323 2.102 +9Q8 O4 O4 O O -1 -0.112 2.336 -0.100 +9Q8 O6 O6 O O -1 0.011 0.136 -2.114 +9Q8 H1 H1 H H 0 -0.816 0.575 2.371 +9Q8 H3 H3 H H 0 -0.893 2.574 -0.389 +9Q8 H2 H2 H H 0 -0.767 0.360 -2.421 loop_ _chem_comp_tree.comp_id @@ -40,40 +41,58 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type 9Q8 O3 n/a C3 START -9Q8 C3 O3 RU . -9Q8 RU C3 C2 . -9Q8 C1 RU O1 . -9Q8 O1 C1 . . -9Q8 O6 RU H2 . -9Q8 H2 O6 . . -9Q8 O5 RU H1 . -9Q8 H1 O5 . . -9Q8 O4 RU H3 . -9Q8 H3 O4 . . -9Q8 C2 RU O2 . -9Q8 O2 C2 . END +9Q8 C3 O3 RU . +9Q8 RU C3 C2 . +9Q8 C1 RU O1 . +9Q8 O1 C1 . . +9Q8 O6 RU H2 . +9Q8 H2 O6 . . +9Q8 O5 RU H1 . +9Q8 H1 O5 . . +9Q8 O4 RU H3 . +9Q8 H3 O4 . . +9Q8 C2 RU O2 . +9Q8 O2 C2 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9Q8 O1 O(C) +9Q8 C1 C(O) +9Q8 C2 C(O) +9Q8 O2 O(C) +9Q8 C3 C(O) +9Q8 O3 O(C) +9Q8 O5 O(H) +9Q8 O4 O(H) +9Q8 O6 O(H) +9Q8 H1 H(O) +9Q8 H3 H(O) +9Q8 H2 H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -9Q8 C3 O3 triple 1.004 0.020 1.004 0.020 -9Q8 O1 C1 triple 1.003 0.020 1.003 0.020 -9Q8 RU C3 single 1.830 0.020 1.830 0.020 -9Q8 C1 RU single 1.831 0.020 1.831 0.020 -9Q8 O2 C2 triple 1.003 0.020 1.003 0.020 -9Q8 C2 RU single 1.830 0.020 1.830 0.020 -9Q8 O4 RU single 1.840 0.020 1.840 0.020 -9Q8 O5 RU single 1.841 0.020 1.841 0.020 -9Q8 O6 RU single 1.840 0.020 1.840 0.020 -9Q8 H1 O5 single 0.970 0.012 0.967 0.020 -9Q8 H2 O6 single 0.970 0.012 0.968 0.020 -9Q8 H3 O4 single 0.970 0.012 0.967 0.020 +9Q8 C3 RU SINGLE n 1.86 0.03 1.86 0.03 +9Q8 C1 RU SINGLE n 1.86 0.03 1.86 0.03 +9Q8 C2 RU SINGLE n 1.86 0.03 1.86 0.03 +9Q8 RU O4 SINGLE n 2.11 0.1 2.11 0.1 +9Q8 RU O5 SINGLE n 2.11 0.1 2.11 0.1 +9Q8 RU O6 SINGLE n 2.11 0.1 2.11 0.1 +9Q8 C3 O3 DOUBLE n 1.220 0.0200 1.220 0.0200 +9Q8 O1 C1 DOUBLE n 1.220 0.0200 1.220 0.0200 +9Q8 C2 O2 DOUBLE n 1.220 0.0200 1.220 0.0200 +9Q8 O5 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +9Q8 O4 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +9Q8 O6 H2 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -82,56 +101,35 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -9Q8 O3 C3 RU 179.966 3.000 -9Q8 C3 RU C1 90.000 3.000 -9Q8 C3 RU O6 90.000 3.000 -9Q8 C3 RU O5 90.000 3.000 -9Q8 C3 RU O4 90.000 3.000 -9Q8 C3 RU C2 180.000 3.000 -9Q8 C1 RU O6 90.000 3.000 -9Q8 C1 RU O5 90.000 3.000 -9Q8 O6 RU O5 180.000 3.000 -9Q8 C1 RU O4 180.000 3.000 -9Q8 O6 RU O4 90.000 3.000 -9Q8 O5 RU O4 90.000 3.000 -9Q8 C1 RU C2 90.000 3.000 -9Q8 O6 RU C2 90.000 3.000 -9Q8 O5 RU C2 90.000 3.000 -9Q8 O4 RU C2 90.000 3.000 -9Q8 RU C1 O1 179.937 3.000 -9Q8 RU O6 H2 114.023 3.000 -9Q8 RU O5 H1 113.951 3.000 -9Q8 RU O4 H3 113.957 3.000 -9Q8 RU C2 O2 179.966 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -9Q8 var_1 O3 C3 RU C2 180.000 20.000 3 -9Q8 var_2 O1 C1 RU C3 180.000 20.000 3 -9Q8 var_3 H2 O6 RU C3 0.000 20.000 3 -9Q8 var_4 H1 O5 RU C3 0.000 20.000 3 -9Q8 var_5 H3 O4 RU C3 0.000 20.000 3 -9Q8 var_6 O2 C2 RU C3 180.000 20.000 3 +9Q8 RU C3 O3 180.00 5.0 +9Q8 RU C1 O1 180.00 5.0 +9Q8 RU C2 O2 180.00 5.0 +9Q8 RU O4 H3 109.47 5.0 +9Q8 RU O5 H1 109.47 5.0 +9Q8 RU O6 H2 109.47 5.0 +9Q8 C3 RU C1 90.0 5.0 +9Q8 C3 RU C2 180.0 5.0 +9Q8 C3 RU O4 90.0 5.0 +9Q8 C3 RU O5 90.0 5.0 +9Q8 C3 RU O6 90.0 5.0 +9Q8 C1 RU C2 90.0 5.0 +9Q8 C1 RU O4 180.0 5.0 +9Q8 C1 RU O5 90.0 5.0 +9Q8 C1 RU O6 90.0 5.0 +9Q8 C2 RU O4 90.0 5.0 +9Q8 C2 RU O5 90.0 5.0 +9Q8 C2 RU O6 90.0 5.0 +9Q8 O4 RU O5 90.0 5.0 +9Q8 O4 RU O6 90.0 5.0 +9Q8 O5 RU O6 180.0 5.0 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -9Q8 chir_01 RU C3 C2 C1 cross4 O5 O4 O6 . . +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9Q8 acedrg 311 'dictionary generator' +9Q8 'acedrg_database' 12 'data source' +9Q8 rdkit 2019.09.1 'Chemoinformatics tool' +9Q8 servalcat 0.4.93 'optimization tool' +9Q8 metalCoord 0.1.63 'metal coordination analysis' diff --git a/9/9QB.cif b/9/9QB.cif new file mode 100644 index 000000000..bf895888c --- /dev/null +++ b/9/9QB.cif @@ -0,0 +1,121 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +9QB 9QB chloranyl-bis(oxidaniumyl)-tris(oxidaniumylidynemethyl)ruthenium NON-POLYMER 13 9 . + +data_comp_9QB +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +9QB RU1 RU1 RU RU 7.00 0.047 0.080 -0.264 +9QB C3 C3 C C -2 0.121 -1.327 1.040 +9QB C1 C1 C C -2 -0.373 1.341 1.121 +9QB C2 C2 C C -2 -1.825 -0.259 -0.523 +9QB O1 O1 O O 0 -0.639 2.143 2.002 +9QB O2 O2 O O 0 -3.014 -0.474 -0.688 +9QB O3 O3 O O 0 0.169 -2.221 1.870 +9QB O4 O4 O OH2 0 -0.033 1.619 -1.690 +9QB CL1 CL1 CL CL -1 2.368 0.500 0.058 +9QB O5 O5 O OH2 0 0.507 -1.300 -1.779 +9QB H10 H10 H H 0 -0.726 1.509 -2.193 +9QB H11 H11 H H 0 0.663 1.577 -2.198 +9QB H12 H12 H H 0 -0.123 -1.887 -1.833 +9QB H13 H13 H H 0 1.234 -1.719 -1.575 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9QB C3 C(O) +9QB C1 C(O) +9QB C2 C(O) +9QB O1 O(C) +9QB O2 O(C) +9QB O3 O(C) +9QB O4 O(H)2 +9QB CL1 Cl +9QB O5 O(H)2 +9QB H10 H(OH) +9QB H11 H(OH) +9QB H12 H(OH) +9QB H13 H(OH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +9QB C2 RU1 SINGLE n 1.92 0.14 1.92 0.14 +9QB C1 RU1 SINGLE n 1.92 0.14 1.92 0.14 +9QB CL1 RU1 SINGLE n 2.38 0.05 2.38 0.05 +9QB RU1 C3 SINGLE n 1.92 0.14 1.92 0.14 +9QB RU1 O4 SINGLE n 2.1 0.11 2.1 0.11 +9QB RU1 O5 SINGLE n 2.1 0.11 2.1 0.11 +9QB C2 O2 DOUBLE n 1.220 0.0200 1.220 0.0200 +9QB C1 O1 DOUBLE n 1.220 0.0200 1.220 0.0200 +9QB C3 O3 DOUBLE n 1.220 0.0200 1.220 0.0200 +9QB O4 H10 SINGLE n 0.972 0.0180 0.863 0.0200 +9QB O4 H11 SINGLE n 0.972 0.0180 0.863 0.0200 +9QB O5 H12 SINGLE n 0.972 0.0180 0.863 0.0200 +9QB O5 H13 SINGLE n 0.972 0.0180 0.863 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +9QB RU1 C2 O2 180.00 5.0 +9QB RU1 C1 O1 180.00 5.0 +9QB RU1 C3 O3 180.00 5.0 +9QB RU1 O4 H10 109.47 5.0 +9QB RU1 O4 H11 109.47 5.0 +9QB RU1 O5 H12 109.47 5.0 +9QB RU1 O5 H13 109.47 5.0 +9QB H10 O4 H11 107.391 3.00 +9QB H12 O5 H13 107.391 3.00 +9QB C2 RU1 C1 90.0 5.0 +9QB C2 RU1 CL1 180.0 5.0 +9QB C2 RU1 C3 90.0 5.0 +9QB C2 RU1 O4 90.0 5.0 +9QB C2 RU1 O5 90.0 5.0 +9QB C1 RU1 CL1 90.0 5.0 +9QB C1 RU1 C3 90.0 5.0 +9QB C1 RU1 O4 90.0 5.0 +9QB C1 RU1 O5 180.0 5.0 +9QB CL1 RU1 C3 90.0 5.0 +9QB CL1 RU1 O4 90.0 5.0 +9QB CL1 RU1 O5 90.0 5.0 +9QB C3 RU1 O4 180.0 5.0 +9QB C3 RU1 O5 90.0 5.0 +9QB O4 RU1 O5 90.0 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9QB acedrg 311 'dictionary generator' +9QB 'acedrg_database' 12 'data source' +9QB rdkit 2019.09.1 'Chemoinformatics tool' +9QB servalcat 0.4.93 'optimization tool' +9QB metalCoord 0.1.63 'metal coordination analysis' diff --git a/9/9QQ.cif b/9/9QQ.cif new file mode 100644 index 000000000..56d53e17d --- /dev/null +++ b/9/9QQ.cif @@ -0,0 +1,1217 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +9QQ 9QQ " 6-hydroxybenzimidazolyl-norcobamide" NON-POLYMER 170 88 . + +data_comp_9QQ +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +9QQ CO CO CO CO 1.00 -7.194 -14.315 -10.941 +9QQ N21 N21 N NRD5 -1 -7.211 -15.685 -9.511 +9QQ N22 N22 N NRD5 1 -5.482 -13.773 -10.151 +9QQ N23 N23 N NRD5 1 -7.714 -12.611 -11.817 +9QQ N24 N24 N NRD5 1 -9.036 -14.942 -11.318 +9QQ C1 C1 C CT 0 -8.562 -16.223 -9.204 +9QQ C20 C20 C CH3 0 -9.094 -15.059 -8.349 +9QQ C2 C2 C CT 0 -8.133 -17.637 -8.480 +9QQ C25 C25 C CH3 0 -9.181 -18.098 -7.439 +9QQ C26 C26 C CH2 0 -7.862 -18.858 -9.449 +9QQ C27 C27 C C 0 -7.620 -20.246 -8.859 +9QQ O28 O28 O O 0 -6.514 -20.537 -8.388 +9QQ N29 N29 N NH2 0 -8.601 -21.148 -8.898 +9QQ C3 C3 C CH1 0 -6.729 -17.254 -7.862 +9QQ C30 C30 C CH2 0 -6.560 -16.750 -6.390 +9QQ C31 C31 C CH2 0 -6.139 -17.794 -5.343 +9QQ C32 C32 C C 0 -6.626 -17.496 -3.936 +9QQ O34 O34 O O 0 -7.773 -17.819 -3.609 +9QQ N33 N33 N NH2 0 -5.801 -16.894 -3.087 +9QQ C4 C4 C CR5 0 -6.196 -16.234 -8.874 +9QQ C5 C5 C C 0 -4.853 -15.855 -9.086 +9QQ C35 C35 C CH3 0 -3.768 -16.877 -8.748 +9QQ C6 C6 C CR5 0 -4.514 -14.534 -9.512 +9QQ C7 C7 C CT 0 -3.210 -13.697 -9.400 +9QQ C36 C36 C CH3 0 -2.408 -13.926 -8.096 +9QQ C37 C37 C CH2 0 -2.261 -13.864 -10.650 +9QQ C38 C38 C C 0 -1.669 -15.220 -10.991 +9QQ O39 O39 O O 0 -2.303 -15.978 -11.734 +9QQ N40 N40 N NH2 0 -0.484 -15.566 -10.491 +9QQ C8 C8 C CH1 0 -3.788 -12.236 -9.513 +9QQ C41 C41 C CH2 0 -4.130 -11.381 -8.257 +9QQ C42 C42 C CH2 0 -5.215 -11.796 -7.247 +9QQ C43 C43 C C 0 -5.975 -10.619 -6.662 +9QQ O44 O44 O O 0 -7.094 -10.333 -7.103 +9QQ N45 N45 N NH2 0 -5.406 -9.920 -5.686 +9QQ C9 C9 C CR5 0 -5.043 -12.512 -10.325 +9QQ C10 C10 C C1 0 -5.644 -11.546 -11.104 +9QQ C11 C11 C CR5 0 -6.847 -11.551 -11.827 +9QQ C12 C12 C CT 0 -7.290 -10.404 -12.739 +9QQ C46 C46 C CH3 0 -6.349 -10.323 -13.963 +9QQ C47 C47 C CH3 0 -7.225 -9.044 -11.996 +9QQ C13 C13 C CH1 0 -8.691 -10.922 -13.190 +9QQ C48 C48 C CH2 0 -9.979 -10.081 -12.935 +9QQ C49 C49 C CH2 0 -10.655 -10.090 -11.557 +9QQ C50 C50 C C 0 -11.871 -9.184 -11.465 +9QQ O51 O51 O O 0 -12.867 -9.428 -12.156 +9QQ N52 N52 N NH2 0 -11.843 -8.152 -10.629 +9QQ C14 C14 C CR5 0 -8.780 -12.369 -12.662 +9QQ C15 C15 C C 0 -9.720 -13.407 -13.008 +9QQ C53 C53 C CH3 0 -10.524 -13.266 -14.305 +9QQ C16 C16 C CR5 0 -9.973 -14.556 -12.159 +9QQ C17 C17 C CT 0 -11.160 -15.560 -12.048 +9QQ C54 C54 C CH3 0 -11.194 -16.462 -13.318 +9QQ C55 C55 C CH2 0 -12.555 -14.872 -11.899 +9QQ C56 C56 C CH2 0 -12.681 -13.641 -10.982 +9QQ C57 C57 C C 0 -14.102 -13.209 -10.676 +9QQ O58 O58 O O 0 -14.930 -14.036 -10.253 +9QQ N59 N59 N NH1 0 -14.401 -11.904 -10.821 +9QQ C18 C18 C CH1 0 -10.802 -16.382 -10.742 +9QQ C60 C60 C CH2 0 -11.348 -17.828 -10.577 +9QQ C61 C61 C C 0 -12.800 -17.927 -10.125 +9QQ O63 O63 O O 0 -13.093 -17.746 -8.938 +9QQ N62 N62 N NH2 0 -13.724 -18.212 -11.041 +9QQ C19 C19 C CH1 0 -9.262 -16.218 -10.589 +9QQ C1P C1P C CH2 0 -15.677 -11.289 -10.448 +9QQ C2P C2P C CH2 0 -15.773 -10.972 -8.974 +9QQ O3 O3 O O2 0 -14.945 -9.853 -8.658 +9QQ O4 O4 O OP -1 -16.424 -8.910 -6.838 +9QQ O5 O5 O O 0 -14.104 -7.954 -7.288 +9QQ P P P P 0 -15.001 -9.143 -7.220 +9QQ O2 O2 O O2 0 -14.417 -10.293 -6.254 +9QQ C3R C3R C CH1 0 -13.023 -10.576 -6.135 +9QQ C2R C2R C CH1 0 -12.560 -10.614 -4.668 +9QQ O7R O7R O OH1 0 -13.247 -9.655 -3.888 +9QQ C1R C1R C CH1 0 -12.848 -12.058 -4.266 +9QQ O6R O6R O O2 0 -12.740 -12.831 -5.465 +9QQ C4R C4R C CH1 0 -12.745 -11.997 -6.645 +9QQ C5R C5R C CH2 0 -11.450 -12.231 -7.396 +9QQ O8R O8R O OH1 0 -11.379 -11.516 -8.617 +9QQ N1B N1B N NR5 0 -14.151 -12.300 -3.653 +9QQ C8B C8B C CR56 0 -14.453 -12.143 -2.312 +9QQ C2B C2B C CR15 0 -15.294 -12.723 -4.251 +9QQ N3B N3B N NRD5 0 -16.301 -12.849 -3.422 +9QQ C9B C9B C CR56 0 -15.804 -12.487 -2.176 +9QQ C4B C4B C CR16 0 -16.427 -12.433 -0.931 +9QQ C5B C5B C CR16 0 -15.685 -12.034 0.147 +9QQ C6B C6B C CR6 0 -14.332 -11.687 0.013 +9QQ C7B C7B C CR16 0 -13.702 -11.737 -1.211 +9QQ O6M O6M O OH1 0 -13.576 -11.286 1.086 +9QQ H1 H1 H H 0 -8.564 -14.961 -7.545 +9QQ H2 H2 H H 0 -10.017 -15.233 -8.084 +9QQ H3 H3 H H 0 -9.054 -14.218 -8.846 +9QQ H4 H4 H H 0 -9.446 -17.355 -6.872 +9QQ H5 H5 H H 0 -8.804 -18.796 -6.873 +9QQ H6 H6 H H 0 -9.969 -18.447 -7.889 +9QQ H7 H7 H H 0 -8.634 -18.945 -10.059 +9QQ H8 H8 H H 0 -7.085 -18.640 -10.024 +9QQ H9 H9 H H 0 -8.470 -21.960 -8.563 +9QQ H10 H10 H H 0 -9.391 -20.949 -9.255 +9QQ H11 H11 H H 0 -6.147 -18.038 -7.960 +9QQ H12 H12 H H 0 -7.402 -16.340 -6.093 +9QQ H13 H13 H H 0 -5.882 -16.035 -6.384 +9QQ H14 H14 H H 0 -5.172 -17.850 -5.334 +9QQ H15 H15 H H 0 -6.480 -18.662 -5.606 +9QQ H16 H16 H H 0 -6.079 -16.722 -2.262 +9QQ H17 H17 H H 0 -4.976 -16.654 -3.320 +9QQ H18 H18 H H 0 -2.937 -16.641 -9.181 +9QQ H19 H19 H H 0 -4.043 -17.756 -9.054 +9QQ H20 H20 H H 0 -3.634 -16.899 -7.787 +9QQ H21 H21 H H 0 -3.020 -13.986 -7.338 +9QQ H22 H22 H H 0 -1.786 -13.185 -7.952 +9QQ H23 H23 H H 0 -1.895 -14.752 -8.157 +9QQ H24 H24 H H 0 -2.747 -13.574 -11.439 +9QQ H25 H25 H H 0 -1.517 -13.248 -10.546 +9QQ H26 H26 H H 0 -0.133 -16.357 -10.690 +9QQ H27 H27 H H 0 -0.038 -15.013 -9.956 +9QQ H28 H28 H H 0 -3.199 -11.682 -10.091 +9QQ H29 H29 H H 0 -4.382 -10.489 -8.592 +9QQ H30 H30 H H 0 -3.298 -11.248 -7.748 +9QQ H31 H31 H H 0 -4.796 -12.284 -6.525 +9QQ H32 H32 H H 0 -5.848 -12.389 -7.676 +9QQ H33 H33 H H 0 -5.840 -9.228 -5.337 +9QQ H34 H34 H H 0 -4.600 -10.126 -5.371 +9QQ H35 H35 H H 0 -5.129 -10.759 -11.176 +9QQ H36 H36 H H 0 -6.688 -9.664 -14.602 +9QQ H37 H37 H H 0 -6.297 -11.198 -14.398 +9QQ H38 H38 H H 0 -5.452 -10.060 -13.676 +9QQ H39 H39 H H 0 -6.297 -8.817 -11.787 +9QQ H40 H40 H H 0 -7.731 -9.103 -11.164 +9QQ H41 H41 H H 0 -7.605 -8.339 -12.557 +9QQ H42 H42 H H 0 -8.652 -11.063 -14.171 +9QQ H43 H43 H H 0 -10.653 -10.378 -13.585 +9QQ H44 H44 H H 0 -9.782 -9.145 -13.161 +9QQ H45 H45 H H 0 -10.007 -9.821 -10.890 +9QQ H46 H46 H H 0 -10.929 -10.993 -11.351 +9QQ H47 H47 H H 0 -12.557 -7.628 -10.567 +9QQ H48 H48 H H 0 -11.133 -7.966 -10.126 +9QQ H49 H49 H H 0 -10.276 -12.461 -14.782 +9QQ H50 H50 H H 0 -11.470 -13.230 -14.100 +9QQ H51 H51 H H 0 -10.346 -14.028 -14.876 +9QQ H52 H52 H H 0 -11.342 -15.924 -14.107 +9QQ H53 H53 H H 0 -11.920 -17.112 -13.253 +9QQ H54 H54 H H 0 -10.344 -16.936 -13.410 +9QQ H55 H55 H H 0 -13.197 -15.541 -11.587 +9QQ H56 H56 H H 0 -12.857 -14.596 -12.788 +9QQ H57 H57 H H 0 -12.213 -12.905 -11.397 +9QQ H58 H58 H H 0 -12.235 -13.822 -10.144 +9QQ H59 H59 H H 0 -13.816 -11.352 -11.167 +9QQ H60 H60 H H 0 -11.174 -15.877 -9.973 +9QQ H61 H61 H H 0 -10.812 -18.287 -9.918 +9QQ H62 H62 H H 0 -11.239 -18.321 -11.406 +9QQ H63 H63 H H 0 -14.576 -18.284 -10.802 +9QQ H64 H64 H H 0 -13.501 -18.327 -11.895 +9QQ H65 H65 H H 0 -8.849 -16.935 -11.122 +9QQ H66 H66 H H 0 -16.405 -11.894 -10.697 +9QQ H67 H67 H H 0 -15.784 -10.462 -10.961 +9QQ H68 H68 H H 0 -15.484 -11.752 -8.449 +9QQ H69 H69 H H 0 -16.707 -10.767 -8.743 +9QQ H71 H71 H H 0 -12.487 -9.910 -6.627 +9QQ H72 H72 H H 0 -11.582 -10.448 -4.634 +9QQ H73 H73 H H 0 -12.887 -9.579 -3.131 +9QQ H74 H74 H H 0 -12.139 -12.362 -3.640 +9QQ H75 H75 H H 0 -13.495 -12.279 -7.226 +9QQ H76 H76 H H 0 -10.694 -11.975 -6.828 +9QQ H77 H77 H H 0 -11.371 -13.186 -7.582 +9QQ H78 H78 H H 0 -10.635 -11.692 -8.978 +9QQ H79 H79 H H 0 -15.347 -12.903 -5.171 +9QQ H80 H80 H H 0 -17.336 -12.664 -0.835 +9QQ H81 H81 H H 0 -16.093 -11.992 0.999 +9QQ H82 H82 H H 0 -12.796 -11.505 -1.303 +9QQ H83 H83 H H 0 -14.048 -11.284 1.804 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9QQ N21 N[5](C[5]C[5]2C)(C[5]C[5]C){1|N<2>,2|H<1>,4|C<4>} +9QQ N22 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +9QQ N23 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +9QQ N24 N[5](C[5]C[5]2H)(C[5]C[5]C){1|H<1>,1|N<2>,5|C<4>} +9QQ C1 C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5])(CH3){2|C<3>,2|H<1>,3|C<4>} +9QQ C20 C(C[5]C[5]2N[5])(H)3 +9QQ C2 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +9QQ C25 C(C[5]C[5]2C)(H)3 +9QQ C26 C(C[5]C[5]2C)(CNO)(H)2 +9QQ C27 C(CC[5]HH)(NHH)(O) +9QQ O28 O(CCN) +9QQ N29 N(CCO)(H)2 +9QQ C3 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){2|C<4>} +9QQ C30 C(C[5]C[5]2H)(CCHH)(H)2 +9QQ C31 C(CC[5]HH)(CNO)(H)2 +9QQ C32 C(CCHH)(NHH)(O) +9QQ O34 O(CCN) +9QQ N33 N(CCO)(H)2 +9QQ C4 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){4|C<4>} +9QQ C5 C(C[5]C[5]N[5])2(CH3) +9QQ C35 C(CC[5]2)(H)3 +9QQ C6 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){1|C<3>,1|C<4>,1|H<1>} +9QQ C7 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +9QQ C36 C(C[5]C[5]2C)(H)3 +9QQ C37 C(C[5]C[5]2C)(CNO)(H)2 +9QQ C38 C(CC[5]HH)(NHH)(O) +9QQ O39 O(CCN) +9QQ N40 N(CCO)(H)2 +9QQ C8 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +9QQ C41 C(C[5]C[5]2H)(CCHH)(H)2 +9QQ C42 C(CC[5]HH)(CNO)(H)2 +9QQ C43 C(CCHH)(NHH)(O) +9QQ O44 O(CCN) +9QQ N45 N(CCO)(H)2 +9QQ C9 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]H){1|C<3>,2|C<4>} +9QQ C10 C(C[5]C[5]N[5])2(H) +9QQ C11 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>,1|H<1>} +9QQ C12 C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)2{1|C<3>} +9QQ C46 C(C[5]C[5]2C)(H)3 +9QQ C47 C(C[5]C[5]2C)(H)3 +9QQ C13 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +9QQ C48 C(C[5]C[5]2H)(CCHH)(H)2 +9QQ C49 C(CC[5]HH)(CNO)(H)2 +9QQ C50 C(CCHH)(NHH)(O) +9QQ O51 O(CCN) +9QQ N52 N(CCO)(H)2 +9QQ C14 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){1|C<3>,2|C<4>} +9QQ C15 C(C[5]C[5]N[5])2(CH3) +9QQ C53 C(CC[5]2)(H)3 +9QQ C16 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){2|C<4>,2|H<1>} +9QQ C17 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<4>,1|H<1>} +9QQ C54 C(C[5]C[5]2C)(H)3 +9QQ C55 C(C[5]C[5]2C)(CCHH)(H)2 +9QQ C56 C(CC[5]HH)(CNO)(H)2 +9QQ C57 C(CCHH)(NCH)(O) +9QQ O58 O(CCN) +9QQ N59 N(CCHH)(CCO)(H) +9QQ C18 C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H){1|C<3>,1|N<2>,2|C<4>} +9QQ C60 C(C[5]C[5]2H)(CNO)(H)2 +9QQ C61 C(CC[5]HH)(NHH)(O) +9QQ O63 O(CCN) +9QQ N62 N(CCO)(H)2 +9QQ C19 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(N[5]C[5])(H){2|C<3>,5|C<4>} +9QQ C1P C(CHHO)(NCH)(H)2 +9QQ C2P C(CHHN)(OP)(H)2 +9QQ O3 O(CCHH)(PO3) +9QQ O4 O(PO3) +9QQ O5 O(PO3) +9QQ P P(OC[5])(OC)(O)2 +9QQ O2 O(C[5]C[5]2H)(PO3) +9QQ C3R C[5](C[5]C[5]HO)(C[5]O[5]CH)(OP)(H){1|H<1>,1|N<3>} +9QQ C2R C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +9QQ O7R O(C[5]C[5]2H)(H) +9QQ C1R C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>,3|H<1>} +9QQ O6R O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +9QQ C4R C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +9QQ C5R C(C[5]C[5]O[5]H)(OH)(H)2 +9QQ O8R O(CC[5]HH)(H) +9QQ N1B N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|O<2>,2|C<3>,2|C<4>,2|H<1>} +9QQ C8B C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]H){1|C<3>,1|C<4>,2|O<2>,3|H<1>} +9QQ C2B C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>} +9QQ N3B N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>} +9QQ C9B C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>} +9QQ C4B C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|N<3>,1|O<2>,2|C<3>} +9QQ C5B C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} +9QQ C6B C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(OH){1|C<3>,1|H<1>,1|N<3>} +9QQ C7B C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]O)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +9QQ O6M O(C[6a]C[6a]2)(H) +9QQ H1 H(CC[5]HH) +9QQ H2 H(CC[5]HH) +9QQ H3 H(CC[5]HH) +9QQ H4 H(CC[5]HH) +9QQ H5 H(CC[5]HH) +9QQ H6 H(CC[5]HH) +9QQ H7 H(CC[5]CH) +9QQ H8 H(CC[5]CH) +9QQ H9 H(NCH) +9QQ H10 H(NCH) +9QQ H11 H(C[5]C[5]2C) +9QQ H12 H(CC[5]CH) +9QQ H13 H(CC[5]CH) +9QQ H14 H(CCCH) +9QQ H15 H(CCCH) +9QQ H16 H(NCH) +9QQ H17 H(NCH) +9QQ H18 H(CCHH) +9QQ H19 H(CCHH) +9QQ H20 H(CCHH) +9QQ H21 H(CC[5]HH) +9QQ H22 H(CC[5]HH) +9QQ H23 H(CC[5]HH) +9QQ H24 H(CC[5]CH) +9QQ H25 H(CC[5]CH) +9QQ H26 H(NCH) +9QQ H27 H(NCH) +9QQ H28 H(C[5]C[5]2C) +9QQ H29 H(CC[5]CH) +9QQ H30 H(CC[5]CH) +9QQ H31 H(CCCH) +9QQ H32 H(CCCH) +9QQ H33 H(NCH) +9QQ H34 H(NCH) +9QQ H35 H(CC[5]2) +9QQ H36 H(CC[5]HH) +9QQ H37 H(CC[5]HH) +9QQ H38 H(CC[5]HH) +9QQ H39 H(CC[5]HH) +9QQ H40 H(CC[5]HH) +9QQ H41 H(CC[5]HH) +9QQ H42 H(C[5]C[5]2C) +9QQ H43 H(CC[5]CH) +9QQ H44 H(CC[5]CH) +9QQ H45 H(CCCH) +9QQ H46 H(CCCH) +9QQ H47 H(NCH) +9QQ H48 H(NCH) +9QQ H49 H(CCHH) +9QQ H50 H(CCHH) +9QQ H51 H(CCHH) +9QQ H52 H(CC[5]HH) +9QQ H53 H(CC[5]HH) +9QQ H54 H(CC[5]HH) +9QQ H55 H(CC[5]CH) +9QQ H56 H(CC[5]CH) +9QQ H57 H(CCCH) +9QQ H58 H(CCCH) +9QQ H59 H(NCC) +9QQ H60 H(C[5]C[5]2C) +9QQ H61 H(CC[5]CH) +9QQ H62 H(CC[5]CH) +9QQ H63 H(NCH) +9QQ H64 H(NCH) +9QQ H65 H(C[5]C[5]2N[5]) +9QQ H66 H(CCHN) +9QQ H67 H(CCHN) +9QQ H68 H(CCHO) +9QQ H69 H(CCHO) +9QQ H71 H(C[5]C[5]2O) +9QQ H72 H(C[5]C[5]2O) +9QQ H73 H(OC[5]) +9QQ H74 H(C[5]N[5a]C[5]O[5]) +9QQ H75 H(C[5]C[5]O[5]C) +9QQ H76 H(CC[5]HO) +9QQ H77 H(CC[5]HO) +9QQ H78 H(OC) +9QQ H79 H(C[5a]N[5a]2) +9QQ H80 H(C[6a]C[5a,6a]C[6a]) +9QQ H81 H(C[6a]C[6a]2) +9QQ H82 H(C[6a]C[5a,6a]C[6a]) +9QQ H83 H(OC[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +9QQ N23 CO SINGLE n 1.98 0.06 1.98 0.06 +9QQ N24 CO SINGLE n 2.13 0.1 2.13 0.1 +9QQ CO N22 SINGLE n 2.13 0.1 2.13 0.1 +9QQ CO N21 SINGLE n 1.98 0.06 1.98 0.06 +9QQ C12 C46 SINGLE n 1.536 0.0103 1.536 0.0103 +9QQ C15 C53 SINGLE n 1.518 0.0100 1.518 0.0100 +9QQ C13 C48 SINGLE n 1.544 0.0100 1.544 0.0100 +9QQ C12 C13 SINGLE n 1.546 0.0100 1.546 0.0100 +9QQ C13 C14 SINGLE n 1.518 0.0114 1.518 0.0114 +9QQ C17 C54 SINGLE n 1.543 0.0100 1.543 0.0100 +9QQ C48 C49 SINGLE n 1.533 0.0100 1.533 0.0100 +9QQ C50 O51 DOUBLE n 1.236 0.0100 1.236 0.0100 +9QQ C12 C47 SINGLE n 1.536 0.0103 1.536 0.0103 +9QQ C11 C12 SINGLE n 1.524 0.0126 1.524 0.0126 +9QQ C14 C15 DOUBLE n 1.347 0.0200 1.347 0.0200 +9QQ C15 C16 SINGLE n 1.347 0.0200 1.347 0.0200 +9QQ N23 C14 SINGLE n 1.357 0.0200 1.357 0.0200 +9QQ C16 C17 SINGLE n 1.524 0.0126 1.524 0.0126 +9QQ C17 C55 SINGLE n 1.543 0.0100 1.543 0.0100 +9QQ C17 C18 SINGLE n 1.562 0.0100 1.562 0.0100 +9QQ N23 C11 DOUBLE n 1.357 0.0200 1.357 0.0200 +9QQ C10 C11 SINGLE n 1.369 0.0200 1.369 0.0200 +9QQ N24 C16 DOUBLE n 1.294 0.0168 1.294 0.0168 +9QQ C49 C50 SINGLE n 1.515 0.0100 1.515 0.0100 +9QQ C50 N52 SINGLE n 1.325 0.0100 1.325 0.0100 +9QQ C55 C56 SINGLE n 1.533 0.0100 1.533 0.0100 +9QQ C9 C10 DOUBLE n 1.369 0.0200 1.369 0.0200 +9QQ N24 C19 SINGLE n 1.473 0.0164 1.473 0.0164 +9QQ C38 N40 SINGLE n 1.329 0.0100 1.329 0.0100 +9QQ C61 N62 SINGLE n 1.329 0.0100 1.329 0.0100 +9QQ C57 O58 DOUBLE n 1.234 0.0183 1.234 0.0183 +9QQ C37 C38 SINGLE n 1.516 0.0100 1.516 0.0100 +9QQ C7 C37 SINGLE n 1.562 0.0100 1.562 0.0100 +9QQ C38 O39 DOUBLE n 1.236 0.0100 1.236 0.0100 +9QQ C18 C60 SINGLE n 1.540 0.0100 1.540 0.0100 +9QQ C60 C61 SINGLE n 1.520 0.0100 1.520 0.0100 +9QQ C18 C19 SINGLE n 1.533 0.0142 1.533 0.0142 +9QQ C56 C57 SINGLE n 1.510 0.0100 1.510 0.0100 +9QQ C57 N59 SINGLE n 1.338 0.0100 1.338 0.0100 +9QQ C1 C19 SINGLE n 1.525 0.0100 1.525 0.0100 +9QQ N22 C9 SINGLE n 1.355 0.0191 1.355 0.0191 +9QQ C8 C9 SINGLE n 1.518 0.0114 1.518 0.0114 +9QQ N59 C1P SINGLE n 1.457 0.0150 1.457 0.0150 +9QQ C1P C2P SINGLE n 1.506 0.0200 1.506 0.0200 +9QQ C27 N29 SINGLE n 1.329 0.0100 1.329 0.0100 +9QQ C61 O63 DOUBLE n 1.236 0.0100 1.236 0.0100 +9QQ N22 C6 DOUBLE n 1.357 0.0200 1.357 0.0200 +9QQ C7 C8 SINGLE n 1.555 0.0100 1.555 0.0100 +9QQ C8 C41 SINGLE n 1.544 0.0100 1.544 0.0100 +9QQ C26 C27 SINGLE n 1.514 0.0112 1.514 0.0112 +9QQ C2 C26 SINGLE n 1.558 0.0100 1.558 0.0100 +9QQ C6 C7 SINGLE n 1.524 0.0126 1.524 0.0126 +9QQ C7 C36 SINGLE n 1.535 0.0100 1.535 0.0100 +9QQ C5 C6 SINGLE n 1.347 0.0200 1.347 0.0200 +9QQ N21 C1 SINGLE n 1.482 0.0104 1.482 0.0104 +9QQ N21 C4 SINGLE n 1.294 0.0168 1.294 0.0168 +9QQ C27 O28 DOUBLE n 1.236 0.0100 1.236 0.0100 +9QQ C1 C2 SINGLE n 1.560 0.0175 1.560 0.0175 +9QQ C1 C20 SINGLE n 1.517 0.0100 1.517 0.0100 +9QQ C2P O3 SINGLE n 1.421 0.0188 1.421 0.0188 +9QQ C5R O8R SINGLE n 1.418 0.0110 1.418 0.0110 +9QQ C4 C5 DOUBLE n 1.347 0.0200 1.347 0.0200 +9QQ C5 C35 SINGLE n 1.518 0.0100 1.518 0.0100 +9QQ C3 C4 SINGLE n 1.518 0.0114 1.518 0.0114 +9QQ C2 C3 SINGLE n 1.563 0.0100 1.563 0.0100 +9QQ C2 C25 SINGLE n 1.530 0.0100 1.530 0.0100 +9QQ O3 P SINGLE n 1.600 0.0131 1.600 0.0131 +9QQ C41 C42 SINGLE n 1.533 0.0100 1.533 0.0100 +9QQ C3 C30 SINGLE n 1.550 0.0100 1.550 0.0100 +9QQ C4R C5R SINGLE n 1.511 0.0100 1.511 0.0100 +9QQ C42 C43 SINGLE n 1.515 0.0100 1.515 0.0100 +9QQ O5 P DOUBLE n 1.491 0.0100 1.491 0.0100 +9QQ O4 P SINGLE n 1.491 0.0100 1.491 0.0100 +9QQ P O2 SINGLE n 1.607 0.0100 1.607 0.0100 +9QQ C43 O44 DOUBLE n 1.236 0.0100 1.236 0.0100 +9QQ C43 N45 SINGLE n 1.325 0.0100 1.325 0.0100 +9QQ C3R C4R SINGLE n 1.527 0.0114 1.527 0.0114 +9QQ O6R C4R SINGLE n 1.444 0.0100 1.444 0.0100 +9QQ C30 C31 SINGLE n 1.533 0.0100 1.533 0.0100 +9QQ O2 C3R SINGLE n 1.421 0.0119 1.421 0.0119 +9QQ C3R C2R SINGLE n 1.531 0.0118 1.531 0.0118 +9QQ C1R O6R SINGLE n 1.428 0.0100 1.428 0.0100 +9QQ C31 C32 SINGLE n 1.515 0.0100 1.515 0.0100 +9QQ C2R C1R SINGLE n 1.519 0.0100 1.519 0.0100 +9QQ C2R O7R SINGLE n 1.412 0.0100 1.412 0.0100 +9QQ C1R N1B SINGLE n 1.452 0.0111 1.452 0.0111 +9QQ N1B C2B SINGLE y 1.352 0.0114 1.352 0.0114 +9QQ C2B N3B DOUBLE y 1.311 0.0100 1.311 0.0100 +9QQ C32 O34 DOUBLE n 1.236 0.0100 1.236 0.0100 +9QQ C32 N33 SINGLE n 1.325 0.0100 1.325 0.0100 +9QQ N1B C8B SINGLE y 1.380 0.0127 1.380 0.0127 +9QQ N3B C9B SINGLE y 1.391 0.0100 1.391 0.0100 +9QQ C8B C9B DOUBLE y 1.403 0.0100 1.403 0.0100 +9QQ C8B C7B SINGLE y 1.391 0.0102 1.391 0.0102 +9QQ C9B C4B SINGLE y 1.393 0.0100 1.393 0.0100 +9QQ C6B C7B DOUBLE y 1.378 0.0106 1.378 0.0106 +9QQ C4B C5B DOUBLE y 1.369 0.0112 1.369 0.0112 +9QQ C5B C6B SINGLE y 1.401 0.0100 1.401 0.0100 +9QQ C6B O6M SINGLE n 1.369 0.0100 1.369 0.0100 +9QQ C20 H1 SINGLE n 1.092 0.0100 0.976 0.0200 +9QQ C20 H2 SINGLE n 1.092 0.0100 0.976 0.0200 +9QQ C20 H3 SINGLE n 1.092 0.0100 0.976 0.0200 +9QQ C25 H4 SINGLE n 1.092 0.0100 0.974 0.0132 +9QQ C25 H5 SINGLE n 1.092 0.0100 0.974 0.0132 +9QQ C25 H6 SINGLE n 1.092 0.0100 0.974 0.0132 +9QQ C26 H7 SINGLE n 1.092 0.0100 0.990 0.0100 +9QQ C26 H8 SINGLE n 1.092 0.0100 0.990 0.0100 +9QQ N29 H9 SINGLE n 1.013 0.0120 0.887 0.0200 +9QQ N29 H10 SINGLE n 1.013 0.0120 0.887 0.0200 +9QQ C3 H11 SINGLE n 1.092 0.0100 0.985 0.0144 +9QQ C30 H12 SINGLE n 1.092 0.0100 0.985 0.0191 +9QQ C30 H13 SINGLE n 1.092 0.0100 0.985 0.0191 +9QQ C31 H14 SINGLE n 1.092 0.0100 0.968 0.0146 +9QQ C31 H15 SINGLE n 1.092 0.0100 0.968 0.0146 +9QQ N33 H16 SINGLE n 1.013 0.0120 0.887 0.0200 +9QQ N33 H17 SINGLE n 1.013 0.0120 0.887 0.0200 +9QQ C35 H18 SINGLE n 1.092 0.0100 0.970 0.0100 +9QQ C35 H19 SINGLE n 1.092 0.0100 0.970 0.0100 +9QQ C35 H20 SINGLE n 1.092 0.0100 0.970 0.0100 +9QQ C36 H21 SINGLE n 1.092 0.0100 0.976 0.0200 +9QQ C36 H22 SINGLE n 1.092 0.0100 0.976 0.0200 +9QQ C36 H23 SINGLE n 1.092 0.0100 0.976 0.0200 +9QQ C37 H24 SINGLE n 1.092 0.0100 0.970 0.0132 +9QQ C37 H25 SINGLE n 1.092 0.0100 0.970 0.0132 +9QQ N40 H26 SINGLE n 1.013 0.0120 0.887 0.0200 +9QQ N40 H27 SINGLE n 1.013 0.0120 0.887 0.0200 +9QQ C8 H28 SINGLE n 1.092 0.0100 0.993 0.0100 +9QQ C41 H29 SINGLE n 1.092 0.0100 0.985 0.0191 +9QQ C41 H30 SINGLE n 1.092 0.0100 0.985 0.0191 +9QQ C42 H31 SINGLE n 1.092 0.0100 0.968 0.0146 +9QQ C42 H32 SINGLE n 1.092 0.0100 0.968 0.0146 +9QQ N45 H33 SINGLE n 1.013 0.0120 0.887 0.0200 +9QQ N45 H34 SINGLE n 1.013 0.0120 0.887 0.0200 +9QQ C10 H35 SINGLE n 1.085 0.0150 0.943 0.0200 +9QQ C46 H36 SINGLE n 1.092 0.0100 0.976 0.0200 +9QQ C46 H37 SINGLE n 1.092 0.0100 0.976 0.0200 +9QQ C46 H38 SINGLE n 1.092 0.0100 0.976 0.0200 +9QQ C47 H39 SINGLE n 1.092 0.0100 0.976 0.0200 +9QQ C47 H40 SINGLE n 1.092 0.0100 0.976 0.0200 +9QQ C47 H41 SINGLE n 1.092 0.0100 0.976 0.0200 +9QQ C13 H42 SINGLE n 1.092 0.0100 0.993 0.0100 +9QQ C48 H43 SINGLE n 1.092 0.0100 0.985 0.0191 +9QQ C48 H44 SINGLE n 1.092 0.0100 0.985 0.0191 +9QQ C49 H45 SINGLE n 1.092 0.0100 0.968 0.0146 +9QQ C49 H46 SINGLE n 1.092 0.0100 0.968 0.0146 +9QQ N52 H47 SINGLE n 1.013 0.0120 0.887 0.0200 +9QQ N52 H48 SINGLE n 1.013 0.0120 0.887 0.0200 +9QQ C53 H49 SINGLE n 1.092 0.0100 0.970 0.0100 +9QQ C53 H50 SINGLE n 1.092 0.0100 0.970 0.0100 +9QQ C53 H51 SINGLE n 1.092 0.0100 0.970 0.0100 +9QQ C54 H52 SINGLE n 1.092 0.0100 0.976 0.0200 +9QQ C54 H53 SINGLE n 1.092 0.0100 0.976 0.0200 +9QQ C54 H54 SINGLE n 1.092 0.0100 0.976 0.0200 +9QQ C55 H55 SINGLE n 1.092 0.0100 0.978 0.0105 +9QQ C55 H56 SINGLE n 1.092 0.0100 0.978 0.0105 +9QQ C56 H57 SINGLE n 1.092 0.0100 0.968 0.0146 +9QQ C56 H58 SINGLE n 1.092 0.0100 0.968 0.0146 +9QQ N59 H59 SINGLE n 1.013 0.0120 0.874 0.0200 +9QQ C18 H60 SINGLE n 1.092 0.0100 0.995 0.0100 +9QQ C60 H61 SINGLE n 1.092 0.0100 0.975 0.0153 +9QQ C60 H62 SINGLE n 1.092 0.0100 0.975 0.0153 +9QQ N62 H63 SINGLE n 1.013 0.0120 0.887 0.0200 +9QQ N62 H64 SINGLE n 1.013 0.0120 0.887 0.0200 +9QQ C19 H65 SINGLE n 1.092 0.0100 0.988 0.0162 +9QQ C1P H66 SINGLE n 1.092 0.0100 0.979 0.0175 +9QQ C1P H67 SINGLE n 1.092 0.0100 0.979 0.0175 +9QQ C2P H68 SINGLE n 1.092 0.0100 0.984 0.0151 +9QQ C2P H69 SINGLE n 1.092 0.0100 0.984 0.0151 +9QQ C3R H71 SINGLE n 1.092 0.0100 0.986 0.0150 +9QQ C2R H72 SINGLE n 1.092 0.0100 0.991 0.0200 +9QQ O7R H73 SINGLE n 0.972 0.0180 0.839 0.0200 +9QQ C1R H74 SINGLE n 1.092 0.0100 0.994 0.0114 +9QQ C4R H75 SINGLE n 1.092 0.0100 0.990 0.0200 +9QQ C5R H76 SINGLE n 1.092 0.0100 0.979 0.0200 +9QQ C5R H77 SINGLE n 1.092 0.0100 0.979 0.0200 +9QQ O8R H78 SINGLE n 0.972 0.0180 0.846 0.0200 +9QQ C2B H79 SINGLE n 1.085 0.0150 0.939 0.0149 +9QQ C4B H80 SINGLE n 1.085 0.0150 0.943 0.0140 +9QQ C5B H81 SINGLE n 1.085 0.0150 0.945 0.0140 +9QQ C7B H82 SINGLE n 1.085 0.0150 0.940 0.0110 +9QQ O6M H83 SINGLE n 0.966 0.0059 0.858 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +9QQ CO N23 C14 125.6290 5.0 +9QQ CO N23 C11 125.6290 5.0 +9QQ CO N24 C16 125.9360 5.0 +9QQ CO N24 C19 125.9360 5.0 +9QQ CO N22 C9 125.6290 5.0 +9QQ CO N22 C6 125.6290 5.0 +9QQ CO N21 C1 125.9360 5.0 +9QQ CO N21 C4 125.9360 5.0 +9QQ C1 N21 C4 108.128 3.00 +9QQ C9 N22 C6 108.742 1.50 +9QQ C14 N23 C11 108.742 1.50 +9QQ C16 N24 C19 108.128 3.00 +9QQ C19 C1 N21 108.813 3.00 +9QQ C19 C1 C2 114.334 3.00 +9QQ C19 C1 C20 111.229 3.00 +9QQ N21 C1 C2 104.755 3.00 +9QQ N21 C1 C20 110.055 3.00 +9QQ C2 C1 C20 113.530 3.00 +9QQ C1 C20 H1 109.484 1.50 +9QQ C1 C20 H2 109.484 1.50 +9QQ C1 C20 H3 109.484 1.50 +9QQ H1 C20 H2 109.496 2.13 +9QQ H1 C20 H3 109.496 2.13 +9QQ H2 C20 H3 109.496 2.13 +9QQ C26 C2 C1 113.530 3.00 +9QQ C26 C2 C3 107.144 1.50 +9QQ C26 C2 C25 110.191 1.50 +9QQ C1 C2 C3 104.595 3.00 +9QQ C1 C2 C25 113.530 3.00 +9QQ C3 C2 C25 114.132 1.50 +9QQ C2 C25 H4 109.469 1.50 +9QQ C2 C25 H5 109.469 1.50 +9QQ C2 C25 H6 109.469 1.50 +9QQ H4 C25 H5 109.332 1.58 +9QQ H4 C25 H6 109.332 1.58 +9QQ H5 C25 H6 109.332 1.58 +9QQ C27 C26 C2 115.051 1.50 +9QQ C27 C26 H7 108.462 1.50 +9QQ C27 C26 H8 108.462 1.50 +9QQ C2 C26 H7 108.507 1.50 +9QQ C2 C26 H8 108.507 1.50 +9QQ H7 C26 H8 107.490 1.50 +9QQ N29 C27 C26 116.762 3.00 +9QQ N29 C27 O28 122.063 1.50 +9QQ C26 C27 O28 121.175 2.80 +9QQ C27 N29 H9 119.975 1.50 +9QQ C27 N29 H10 119.975 1.50 +9QQ H9 N29 H10 120.050 3.00 +9QQ C4 C3 C2 103.889 3.00 +9QQ C4 C3 C30 111.549 3.00 +9QQ C4 C3 H11 111.033 3.00 +9QQ C2 C3 C30 118.950 1.50 +9QQ C2 C3 H11 108.277 1.50 +9QQ C30 C3 H11 109.515 1.50 +9QQ C3 C30 C31 114.209 3.00 +9QQ C3 C30 H12 108.813 1.50 +9QQ C3 C30 H13 108.813 1.50 +9QQ C31 C30 H12 108.703 1.50 +9QQ C31 C30 H13 108.703 1.50 +9QQ H12 C30 H13 107.711 1.50 +9QQ C30 C31 C32 113.468 3.00 +9QQ C30 C31 H14 108.869 1.50 +9QQ C30 C31 H15 108.869 1.50 +9QQ C32 C31 H14 108.867 1.50 +9QQ C32 C31 H15 108.867 1.50 +9QQ H14 C31 H15 107.930 1.50 +9QQ C31 C32 O34 120.409 1.50 +9QQ C31 C32 N33 117.063 2.62 +9QQ O34 C32 N33 122.527 1.50 +9QQ C32 N33 H16 119.917 2.87 +9QQ C32 N33 H17 119.917 2.87 +9QQ H16 N33 H17 120.165 3.00 +9QQ N21 C4 C5 123.194 3.00 +9QQ N21 C4 C3 112.289 2.95 +9QQ C5 C4 C3 124.518 3.00 +9QQ C6 C5 C4 122.150 3.00 +9QQ C6 C5 C35 118.925 1.50 +9QQ C4 C5 C35 118.925 1.50 +9QQ C5 C35 H18 109.470 1.50 +9QQ C5 C35 H19 109.470 1.50 +9QQ C5 C35 H20 109.470 1.50 +9QQ H18 C35 H19 109.470 1.50 +9QQ H18 C35 H20 109.470 1.50 +9QQ H19 C35 H20 109.470 1.50 +9QQ N22 C6 C7 112.181 1.50 +9QQ N22 C6 C5 123.098 1.50 +9QQ C7 C6 C5 124.721 3.00 +9QQ C37 C7 C8 106.147 3.00 +9QQ C37 C7 C6 111.549 3.00 +9QQ C37 C7 C36 110.778 1.50 +9QQ C8 C7 C6 103.889 3.00 +9QQ C8 C7 C36 111.605 1.50 +9QQ C6 C7 C36 110.864 1.70 +9QQ C7 C36 H21 109.463 1.50 +9QQ C7 C36 H22 109.463 1.50 +9QQ C7 C36 H23 109.463 1.50 +9QQ H21 C36 H22 109.332 1.58 +9QQ H21 C36 H23 109.332 1.58 +9QQ H22 C36 H23 109.332 1.58 +9QQ C38 C37 C7 115.438 2.39 +9QQ C38 C37 H24 108.462 1.50 +9QQ C38 C37 H25 108.462 1.50 +9QQ C7 C37 H24 108.418 1.50 +9QQ C7 C37 H25 108.418 1.50 +9QQ H24 C37 H25 107.490 1.50 +9QQ N40 C38 C37 116.762 3.00 +9QQ N40 C38 O39 122.063 1.50 +9QQ C37 C38 O39 121.175 2.80 +9QQ C38 N40 H26 119.975 1.50 +9QQ C38 N40 H27 119.975 1.50 +9QQ H26 N40 H27 120.050 3.00 +9QQ C9 C8 C7 103.889 3.00 +9QQ C9 C8 C41 111.549 3.00 +9QQ C9 C8 H28 111.033 3.00 +9QQ C7 C8 C41 114.479 1.67 +9QQ C7 C8 H28 110.439 1.50 +9QQ C41 C8 H28 109.515 1.50 +9QQ C8 C41 C42 114.209 3.00 +9QQ C8 C41 H29 108.813 1.50 +9QQ C8 C41 H30 108.813 1.50 +9QQ C42 C41 H29 108.703 1.50 +9QQ C42 C41 H30 108.703 1.50 +9QQ H29 C41 H30 107.711 1.50 +9QQ C41 C42 C43 113.468 3.00 +9QQ C41 C42 H31 108.869 1.50 +9QQ C41 C42 H32 108.869 1.50 +9QQ C43 C42 H31 108.867 1.50 +9QQ C43 C42 H32 108.867 1.50 +9QQ H31 C42 H32 107.930 1.50 +9QQ C42 C43 O44 120.409 1.50 +9QQ C42 C43 N45 117.063 2.62 +9QQ O44 C43 N45 122.527 1.50 +9QQ C43 N45 H33 119.917 2.87 +9QQ C43 N45 H34 119.917 2.87 +9QQ H33 N45 H34 120.165 3.00 +9QQ C10 C9 N22 123.425 3.00 +9QQ C10 C9 C8 123.392 3.00 +9QQ N22 C9 C8 113.183 1.78 +9QQ C11 C10 C9 124.283 3.00 +9QQ C11 C10 H35 117.859 2.75 +9QQ C9 C10 H35 117.859 2.75 +9QQ C12 C11 N23 113.814 1.50 +9QQ C12 C11 C10 122.652 2.57 +9QQ N23 C11 C10 123.534 3.00 +9QQ C46 C12 C13 112.404 3.00 +9QQ C46 C12 C47 109.315 1.50 +9QQ C46 C12 C11 110.864 1.70 +9QQ C13 C12 C47 112.404 3.00 +9QQ C13 C12 C11 103.889 3.00 +9QQ C47 C12 C11 110.864 1.70 +9QQ C12 C46 H36 109.464 1.50 +9QQ C12 C46 H37 109.464 1.50 +9QQ C12 C46 H38 109.464 1.50 +9QQ H36 C46 H37 109.332 1.58 +9QQ H36 C46 H38 109.332 1.58 +9QQ H37 C46 H38 109.332 1.58 +9QQ C12 C47 H39 109.464 1.50 +9QQ C12 C47 H40 109.464 1.50 +9QQ C12 C47 H41 109.464 1.50 +9QQ H39 C47 H40 109.332 1.58 +9QQ H39 C47 H41 109.332 1.58 +9QQ H40 C47 H41 109.332 1.58 +9QQ C48 C13 C12 115.886 3.00 +9QQ C48 C13 C14 111.549 3.00 +9QQ C48 C13 H42 109.515 1.50 +9QQ C12 C13 C14 103.889 3.00 +9QQ C12 C13 H42 110.273 1.50 +9QQ C14 C13 H42 111.033 3.00 +9QQ C13 C48 C49 114.209 3.00 +9QQ C13 C48 H43 108.813 1.50 +9QQ C13 C48 H44 108.813 1.50 +9QQ C49 C48 H43 108.703 1.50 +9QQ C49 C48 H44 108.703 1.50 +9QQ H43 C48 H44 107.711 1.50 +9QQ C48 C49 C50 113.468 3.00 +9QQ C48 C49 H45 108.869 1.50 +9QQ C48 C49 H46 108.869 1.50 +9QQ C50 C49 H45 108.867 1.50 +9QQ C50 C49 H46 108.867 1.50 +9QQ H45 C49 H46 107.930 1.50 +9QQ O51 C50 C49 120.409 1.50 +9QQ O51 C50 N52 122.527 1.50 +9QQ C49 C50 N52 117.063 2.62 +9QQ C50 N52 H47 119.917 2.87 +9QQ C50 N52 H48 119.917 2.87 +9QQ H47 N52 H48 120.165 3.00 +9QQ C13 C14 C15 124.895 3.00 +9QQ C13 C14 N23 111.833 1.78 +9QQ C15 C14 N23 123.272 1.50 +9QQ C53 C15 C14 118.925 1.50 +9QQ C53 C15 C16 118.925 1.50 +9QQ C14 C15 C16 122.150 3.00 +9QQ C15 C53 H49 109.470 1.50 +9QQ C15 C53 H50 109.470 1.50 +9QQ C15 C53 H51 109.470 1.50 +9QQ H49 C53 H50 109.470 1.50 +9QQ H49 C53 H51 109.470 1.50 +9QQ H50 C53 H51 109.470 1.50 +9QQ C15 C16 C17 124.518 3.00 +9QQ C15 C16 N24 123.194 3.00 +9QQ C17 C16 N24 112.289 2.95 +9QQ C54 C17 C16 110.864 1.70 +9QQ C54 C17 C55 109.774 1.50 +9QQ C54 C17 C18 111.996 1.50 +9QQ C16 C17 C55 111.549 3.00 +9QQ C16 C17 C18 103.889 3.00 +9QQ C55 C17 C18 110.822 1.50 +9QQ C17 C54 H52 109.463 1.50 +9QQ C17 C54 H53 109.463 1.50 +9QQ C17 C54 H54 109.463 1.50 +9QQ H52 C54 H53 109.332 1.58 +9QQ H52 C54 H54 109.332 1.58 +9QQ H53 C54 H54 109.332 1.58 +9QQ C17 C55 C56 115.629 1.50 +9QQ C17 C55 H55 108.531 1.50 +9QQ C17 C55 H56 108.531 1.50 +9QQ C56 C55 H55 108.376 1.50 +9QQ C56 C55 H56 108.376 1.50 +9QQ H55 C55 H56 107.571 1.50 +9QQ C55 C56 C57 113.194 3.00 +9QQ C55 C56 H57 109.494 1.50 +9QQ C55 C56 H58 109.494 1.50 +9QQ C57 C56 H57 109.407 1.50 +9QQ C57 C56 H58 109.407 1.50 +9QQ H57 C56 H58 107.930 1.50 +9QQ O58 C57 C56 121.526 2.07 +9QQ O58 C57 N59 122.032 1.50 +9QQ C56 C57 N59 116.443 2.17 +9QQ C57 N59 C1P 123.268 1.50 +9QQ C57 N59 H59 118.444 3.00 +9QQ C1P N59 H59 118.287 3.00 +9QQ C17 C18 C60 115.816 1.50 +9QQ C17 C18 C19 104.595 3.00 +9QQ C17 C18 H60 107.985 1.50 +9QQ C60 C18 C19 114.226 3.00 +9QQ C60 C18 H60 108.011 1.50 +9QQ C19 C18 H60 107.700 2.40 +9QQ C18 C60 C61 112.782 3.00 +9QQ C18 C60 H61 108.983 1.50 +9QQ C18 C60 H62 108.983 1.50 +9QQ C61 C60 H61 108.950 1.50 +9QQ C61 C60 H62 108.950 1.50 +9QQ H61 C60 H62 107.658 1.50 +9QQ N62 C61 C60 116.858 1.50 +9QQ N62 C61 O63 122.364 1.50 +9QQ C60 C61 O63 120.779 1.50 +9QQ C61 N62 H63 119.975 1.50 +9QQ C61 N62 H64 119.975 1.50 +9QQ H63 N62 H64 120.050 3.00 +9QQ N24 C19 C18 104.755 3.00 +9QQ N24 C19 C1 108.813 3.00 +9QQ N24 C19 H65 110.121 1.50 +9QQ C18 C19 C1 114.334 3.00 +9QQ C18 C19 H65 110.152 2.22 +9QQ C1 C19 H65 108.123 1.50 +9QQ N59 C1P C2P 112.176 2.30 +9QQ N59 C1P H66 108.581 1.50 +9QQ N59 C1P H67 108.581 1.50 +9QQ C2P C1P H66 109.243 1.50 +9QQ C2P C1P H67 109.243 1.50 +9QQ H66 C1P H67 108.339 3.00 +9QQ C1P C2P O3 109.479 3.00 +9QQ C1P C2P H68 109.671 2.16 +9QQ C1P C2P H69 109.671 2.16 +9QQ O3 C2P H68 109.451 1.50 +9QQ O3 C2P H69 109.451 1.50 +9QQ H68 C2P H69 108.575 3.00 +9QQ C2P O3 P 119.008 2.40 +9QQ O3 P O5 108.008 3.00 +9QQ O3 P O4 108.008 3.00 +9QQ O3 P O2 100.661 3.00 +9QQ O5 P O4 118.304 1.50 +9QQ O5 P O2 109.493 3.00 +9QQ O4 P O2 109.493 3.00 +9QQ P O2 C3R 121.082 1.50 +9QQ C4R C3R O2 109.279 2.42 +9QQ C4R C3R C2R 102.511 1.50 +9QQ C4R C3R H71 110.726 2.46 +9QQ O2 C3R C2R 111.755 2.80 +9QQ O2 C3R H71 110.576 1.50 +9QQ C2R C3R H71 110.368 2.92 +9QQ C3R C2R C1R 101.348 1.50 +9QQ C3R C2R O7R 112.059 3.00 +9QQ C3R C2R H72 110.368 2.92 +9QQ C1R C2R O7R 110.814 3.00 +9QQ C1R C2R H72 110.342 1.91 +9QQ O7R C2R H72 110.904 1.50 +9QQ C2R O7R H73 109.217 3.00 +9QQ O6R C1R C2R 106.114 1.65 +9QQ O6R C1R N1B 108.593 1.50 +9QQ O6R C1R H74 109.833 2.53 +9QQ C2R C1R N1B 113.836 2.21 +9QQ C2R C1R H74 109.222 1.50 +9QQ N1B C1R H74 109.130 1.50 +9QQ C4R O6R C1R 109.502 2.85 +9QQ C5R C4R C3R 114.817 2.32 +9QQ C5R C4R O6R 109.116 1.52 +9QQ C5R C4R H75 108.980 1.50 +9QQ C3R C4R O6R 105.543 1.50 +9QQ C3R C4R H75 109.150 1.50 +9QQ O6R C4R H75 109.120 1.50 +9QQ O8R C5R C4R 111.425 3.00 +9QQ O8R C5R H76 109.289 1.50 +9QQ O8R C5R H77 109.289 1.50 +9QQ C4R C5R H76 109.295 2.17 +9QQ C4R C5R H77 109.295 2.17 +9QQ H76 C5R H77 108.243 3.00 +9QQ C5R O8R H78 109.004 3.00 +9QQ C1R N1B C2B 126.845 3.00 +9QQ C1R N1B C8B 126.742 3.00 +9QQ C2B N1B C8B 106.414 1.50 +9QQ N1B C8B C9B 106.420 1.50 +9QQ N1B C8B C7B 132.279 1.74 +9QQ C9B C8B C7B 121.301 1.50 +9QQ N1B C2B N3B 112.636 1.50 +9QQ N1B C2B H79 122.941 3.00 +9QQ N3B C2B H79 124.423 1.50 +9QQ C2B N3B C9B 105.259 1.50 +9QQ N3B C9B C8B 109.271 3.00 +9QQ N3B C9B C4B 130.564 1.50 +9QQ C8B C9B C4B 120.165 1.50 +9QQ C9B C4B C5B 118.113 1.50 +9QQ C9B C4B H80 120.943 1.50 +9QQ C5B C4B H80 120.943 1.50 +9QQ C4B C5B C6B 121.205 1.50 +9QQ C4B C5B H81 119.510 1.50 +9QQ C6B C5B H81 119.285 1.50 +9QQ C7B C6B C5B 121.528 1.50 +9QQ C7B C6B O6M 120.198 3.00 +9QQ C5B C6B O6M 118.274 3.00 +9QQ C8B C7B C6B 117.688 1.50 +9QQ C8B C7B H82 120.834 1.50 +9QQ C6B C7B H82 121.478 1.50 +9QQ C6B O6M H83 109.369 1.50 +9QQ N23 CO N24 90.29 8.58 +9QQ N23 CO N21 108.29 14.37 +9QQ N23 CO N22 90.29 8.58 +9QQ N24 CO N21 90.29 8.58 +9QQ N24 CO N22 176.67 6.02 +9QQ N21 CO N22 90.29 8.58 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +9QQ sp2_sp2_1 C5 C4 N21 C1 180.000 5.0 1 +9QQ sp2_sp3_1 C4 N21 C1 C20 -120.000 20.0 6 +9QQ sp3_sp3_1 C4 C3 C30 C31 180.000 10.0 3 +9QQ sp2_sp3_2 C5 C4 C3 C30 -60.000 20.0 6 +9QQ sp3_sp3_2 C3 C30 C31 C32 180.000 10.0 3 +9QQ sp2_sp3_3 O34 C32 C31 C30 120.000 20.0 6 +9QQ sp2_sp2_2 C31 C32 N33 H16 180.000 5.0 2 +9QQ sp2_sp2_3 N21 C4 C5 C35 180.000 5.0 2 +9QQ sp2_sp3_4 C6 C5 C35 H18 0.000 20.0 6 +9QQ sp2_sp2_4 C35 C5 C6 N22 0.000 5.0 2 +9QQ sp2_sp2_5 C5 C6 N22 C9 180.000 5.0 1 +9QQ sp2_sp2_6 C10 C9 N22 C6 180.000 5.0 1 +9QQ sp2_sp3_5 C5 C6 C7 C37 -60.000 20.0 6 +9QQ sp3_sp3_3 H21 C36 C7 C37 180.000 10.0 3 +9QQ sp3_sp3_4 C38 C37 C7 C36 60.000 10.0 3 +9QQ sp3_sp3_5 C37 C7 C8 C41 60.000 10.0 3 +9QQ sp2_sp3_6 N40 C38 C37 C7 120.000 20.0 6 +9QQ sp2_sp2_7 C37 C38 N40 H26 180.000 5.0 2 +9QQ sp3_sp3_6 C42 C41 C8 C9 180.000 10.0 3 +9QQ sp2_sp3_7 C10 C9 C8 C41 -60.000 20.0 6 +9QQ sp3_sp3_7 C8 C41 C42 C43 180.000 10.0 3 +9QQ sp2_sp2_8 C10 C11 N23 C14 180.000 5.0 1 +9QQ sp2_sp2_9 C15 C14 N23 C11 180.000 5.0 1 +9QQ sp2_sp3_8 O44 C43 C42 C41 120.000 20.0 6 +9QQ sp2_sp2_10 C42 C43 N45 H33 180.000 5.0 2 +9QQ sp2_sp2_11 C11 C10 C9 N22 0.000 5.0 2 +9QQ sp2_sp2_12 C9 C10 C11 C12 180.000 5.0 2 +9QQ sp2_sp3_9 C10 C11 C12 C46 60.000 20.0 6 +9QQ sp3_sp3_8 C47 C12 C46 H36 -60.000 10.0 3 +9QQ sp3_sp3_9 C46 C12 C47 H39 -60.000 10.0 3 +9QQ sp3_sp3_10 C46 C12 C13 C48 60.000 10.0 3 +9QQ sp2_sp2_13 C15 C16 N24 C19 180.000 5.0 1 +9QQ sp2_sp3_10 C16 N24 C19 C18 0.000 20.0 6 +9QQ sp3_sp3_11 C12 C13 C48 C49 180.000 10.0 3 +9QQ sp2_sp3_11 C15 C14 C13 C48 -60.000 20.0 6 +9QQ sp3_sp3_12 C13 C48 C49 C50 180.000 10.0 3 +9QQ sp2_sp3_12 O51 C50 C49 C48 120.000 20.0 6 +9QQ sp2_sp2_14 O51 C50 N52 H47 0.000 5.0 2 +9QQ sp2_sp2_15 C13 C14 C15 C53 0.000 5.0 2 +9QQ sp2_sp3_13 C14 C15 C53 H49 0.000 20.0 6 +9QQ sp2_sp2_16 C53 C15 C16 C17 0.000 5.0 2 +9QQ sp2_sp3_14 C15 C16 C17 C54 -60.000 20.0 6 +9QQ sp3_sp3_13 C19 C1 C20 H1 180.000 10.0 3 +9QQ sp3_sp3_14 C20 C1 C2 C26 180.000 10.0 3 +9QQ sp3_sp3_15 C20 C1 C19 N24 -60.000 10.0 3 +9QQ sp3_sp3_16 C55 C17 C54 H52 60.000 10.0 3 +9QQ sp3_sp3_17 C54 C17 C55 C56 180.000 10.0 3 +9QQ sp3_sp3_18 C54 C17 C18 C60 60.000 10.0 3 +9QQ sp3_sp3_19 C17 C55 C56 C57 180.000 10.0 3 +9QQ sp2_sp3_15 O58 C57 C56 C55 120.000 20.0 6 +9QQ sp2_sp2_17 O58 C57 N59 C1P 0.000 5.0 2 +9QQ sp2_sp3_16 C57 N59 C1P C2P 120.000 20.0 6 +9QQ sp3_sp3_20 C17 C18 C60 C61 180.000 10.0 3 +9QQ sp3_sp3_21 C60 C18 C19 N24 180.000 10.0 3 +9QQ sp2_sp3_17 N62 C61 C60 C18 120.000 20.0 6 +9QQ sp2_sp2_18 C60 C61 N62 H63 180.000 5.0 2 +9QQ sp3_sp3_22 N59 C1P C2P O3 180.000 10.0 3 +9QQ sp3_sp3_23 C1P C2P O3 P 180.000 10.0 3 +9QQ sp3_sp3_24 C2P O3 P O5 60.000 10.0 3 +9QQ sp3_sp3_25 C3R O2 P O3 -60.000 10.0 3 +9QQ sp3_sp3_26 C4R C3R O2 P 180.000 10.0 3 +9QQ sp3_sp3_27 C26 C2 C3 C30 60.000 10.0 3 +9QQ sp3_sp3_28 C26 C2 C25 H4 180.000 10.0 3 +9QQ sp3_sp3_29 C25 C2 C26 C27 -60.000 10.0 3 +9QQ sp3_sp3_30 O7R C2R C3R O2 180.000 10.0 3 +9QQ sp3_sp3_31 O2 C3R C4R C5R 60.000 10.0 3 +9QQ sp3_sp3_32 C3R C2R O7R H73 180.000 10.0 3 +9QQ sp3_sp3_33 O6R C1R C2R O7R 60.000 10.0 3 +9QQ sp3_sp3_34 C2R C1R O6R C4R 60.000 10.0 3 +9QQ sp2_sp3_18 C2B N1B C1R O6R 150.000 20.0 6 +9QQ sp3_sp3_35 C5R C4R O6R C1R 180.000 10.0 3 +9QQ sp3_sp3_36 C3R C4R C5R O8R 180.000 10.0 3 +9QQ sp3_sp3_37 C4R C5R O8R H78 180.000 10.0 3 +9QQ const_0 C9B C8B N1B C1R 180.000 0.0 1 +9QQ const_1 N3B C2B N1B C1R 180.000 0.0 1 +9QQ const_2 N1B C8B C9B N3B 0.000 0.0 1 +9QQ const_3 C6B C7B C8B N1B 180.000 0.0 1 +9QQ const_4 N1B C2B N3B C9B 0.000 0.0 1 +9QQ const_5 C8B C9B N3B C2B 0.000 0.0 1 +9QQ const_6 C5B C4B C9B N3B 180.000 0.0 1 +9QQ const_7 C9B C4B C5B C6B 0.000 0.0 1 +9QQ const_8 C4B C5B C6B O6M 180.000 0.0 1 +9QQ const_9 O6M C6B C7B C8B 180.000 0.0 1 +9QQ sp2_sp2_19 C7B C6B O6M H83 180.000 5.0 2 +9QQ sp2_sp3_19 N29 C27 C26 C2 120.000 20.0 6 +9QQ sp2_sp2_20 C26 C27 N29 H9 180.000 5.0 2 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +9QQ chir_1 C1 N21 C19 C2 negative +9QQ chir_2 C2 C1 C3 C26 positive +9QQ chir_3 C3 C4 C2 C30 positive +9QQ chir_4 C7 C6 C8 C37 positive +9QQ chir_5 C8 C9 C7 C41 positive +9QQ chir_6 C12 C11 C13 C46 both +9QQ chir_7 C13 C14 C12 C48 positive +9QQ chir_8 C17 C16 C18 C55 negative +9QQ chir_9 C18 C19 C17 C60 negative +9QQ chir_10 C19 N24 C1 C18 negative +9QQ chir_11 P O2 O3 O4 both +9QQ chir_12 C3R O2 C4R C2R positive +9QQ chir_13 C2R O7R C1R C3R negative +9QQ chir_14 C1R O6R N1B C2R positive +9QQ chir_15 C4R O6R C3R C5R negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +9QQ plan-26 CO 0.060 +9QQ plan-26 N23 0.060 +9QQ plan-26 C14 0.060 +9QQ plan-26 C11 0.060 +9QQ plan-27 CO 0.060 +9QQ plan-27 N24 0.060 +9QQ plan-27 C16 0.060 +9QQ plan-27 C19 0.060 +9QQ plan-28 CO 0.060 +9QQ plan-28 N22 0.060 +9QQ plan-28 C9 0.060 +9QQ plan-28 C6 0.060 +9QQ plan-29 CO 0.060 +9QQ plan-29 N21 0.060 +9QQ plan-29 C1 0.060 +9QQ plan-29 C4 0.060 +9QQ plan-1 C1R 0.020 +9QQ plan-1 C2B 0.020 +9QQ plan-1 C4B 0.020 +9QQ plan-1 C7B 0.020 +9QQ plan-1 C8B 0.020 +9QQ plan-1 C9B 0.020 +9QQ plan-1 H79 0.020 +9QQ plan-1 N1B 0.020 +9QQ plan-1 N3B 0.020 +9QQ plan-2 C4B 0.020 +9QQ plan-2 C5B 0.020 +9QQ plan-2 C6B 0.020 +9QQ plan-2 C7B 0.020 +9QQ plan-2 C8B 0.020 +9QQ plan-2 C9B 0.020 +9QQ plan-2 H80 0.020 +9QQ plan-2 H81 0.020 +9QQ plan-2 H82 0.020 +9QQ plan-2 N1B 0.020 +9QQ plan-2 N3B 0.020 +9QQ plan-2 O6M 0.020 +9QQ plan-3 C26 0.020 +9QQ plan-3 C27 0.020 +9QQ plan-3 N29 0.020 +9QQ plan-3 O28 0.020 +9QQ plan-4 C27 0.020 +9QQ plan-4 H10 0.020 +9QQ plan-4 H9 0.020 +9QQ plan-4 N29 0.020 +9QQ plan-5 C31 0.020 +9QQ plan-5 C32 0.020 +9QQ plan-5 N33 0.020 +9QQ plan-5 O34 0.020 +9QQ plan-6 C32 0.020 +9QQ plan-6 H16 0.020 +9QQ plan-6 H17 0.020 +9QQ plan-6 N33 0.020 +9QQ plan-7 C3 0.020 +9QQ plan-7 C4 0.020 +9QQ plan-7 C5 0.020 +9QQ plan-7 N21 0.020 +9QQ plan-8 C35 0.020 +9QQ plan-8 C4 0.020 +9QQ plan-8 C5 0.020 +9QQ plan-8 C6 0.020 +9QQ plan-9 C5 0.020 +9QQ plan-9 C6 0.020 +9QQ plan-9 C7 0.020 +9QQ plan-9 N22 0.020 +9QQ plan-10 C37 0.020 +9QQ plan-10 C38 0.020 +9QQ plan-10 N40 0.020 +9QQ plan-10 O39 0.020 +9QQ plan-11 C38 0.020 +9QQ plan-11 H26 0.020 +9QQ plan-11 H27 0.020 +9QQ plan-11 N40 0.020 +9QQ plan-12 C42 0.020 +9QQ plan-12 C43 0.020 +9QQ plan-12 N45 0.020 +9QQ plan-12 O44 0.020 +9QQ plan-13 C43 0.020 +9QQ plan-13 H33 0.020 +9QQ plan-13 H34 0.020 +9QQ plan-13 N45 0.020 +9QQ plan-14 C10 0.020 +9QQ plan-14 C8 0.020 +9QQ plan-14 C9 0.020 +9QQ plan-14 N22 0.020 +9QQ plan-15 C10 0.020 +9QQ plan-15 C11 0.020 +9QQ plan-15 C9 0.020 +9QQ plan-15 H35 0.020 +9QQ plan-16 C10 0.020 +9QQ plan-16 C11 0.020 +9QQ plan-16 C12 0.020 +9QQ plan-16 N23 0.020 +9QQ plan-17 C49 0.020 +9QQ plan-17 C50 0.020 +9QQ plan-17 N52 0.020 +9QQ plan-17 O51 0.020 +9QQ plan-18 C50 0.020 +9QQ plan-18 H47 0.020 +9QQ plan-18 H48 0.020 +9QQ plan-18 N52 0.020 +9QQ plan-19 C13 0.020 +9QQ plan-19 C14 0.020 +9QQ plan-19 C15 0.020 +9QQ plan-19 N23 0.020 +9QQ plan-20 C14 0.020 +9QQ plan-20 C15 0.020 +9QQ plan-20 C16 0.020 +9QQ plan-20 C53 0.020 +9QQ plan-21 C15 0.020 +9QQ plan-21 C16 0.020 +9QQ plan-21 C17 0.020 +9QQ plan-21 N24 0.020 +9QQ plan-22 C56 0.020 +9QQ plan-22 C57 0.020 +9QQ plan-22 N59 0.020 +9QQ plan-22 O58 0.020 +9QQ plan-23 C1P 0.020 +9QQ plan-23 C57 0.020 +9QQ plan-23 H59 0.020 +9QQ plan-23 N59 0.020 +9QQ plan-24 C60 0.020 +9QQ plan-24 C61 0.020 +9QQ plan-24 N62 0.020 +9QQ plan-24 O63 0.020 +9QQ plan-25 C61 0.020 +9QQ plan-25 H63 0.020 +9QQ plan-25 H64 0.020 +9QQ plan-25 N62 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +9QQ ring-1 N21 NO +9QQ ring-1 C1 NO +9QQ ring-1 C2 NO +9QQ ring-1 C3 NO +9QQ ring-1 C4 NO +9QQ ring-2 N22 NO +9QQ ring-2 C6 NO +9QQ ring-2 C7 NO +9QQ ring-2 C8 NO +9QQ ring-2 C9 NO +9QQ ring-3 N23 NO +9QQ ring-3 C11 NO +9QQ ring-3 C12 NO +9QQ ring-3 C13 NO +9QQ ring-3 C14 NO +9QQ ring-4 N24 NO +9QQ ring-4 C16 NO +9QQ ring-4 C17 NO +9QQ ring-4 C18 NO +9QQ ring-4 C19 NO +9QQ ring-5 C3R NO +9QQ ring-5 C2R NO +9QQ ring-5 C1R NO +9QQ ring-5 O6R NO +9QQ ring-5 C4R NO +9QQ ring-6 N1B YES +9QQ ring-6 C8B YES +9QQ ring-6 C2B YES +9QQ ring-6 N3B YES +9QQ ring-6 C9B YES +9QQ ring-7 C8B YES +9QQ ring-7 C9B YES +9QQ ring-7 C4B YES +9QQ ring-7 C5B YES +9QQ ring-7 C6B YES +9QQ ring-7 C7B YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9QQ acedrg 311 'dictionary generator' +9QQ 'acedrg_database' 12 'data source' +9QQ rdkit 2019.09.1 'Chemoinformatics tool' +9QQ servalcat 0.4.93 'optimization tool' +9QQ metalCoord 0.1.63 'metal coordination analysis' diff --git a/9/9RD.cif b/9/9RD.cif new file mode 100644 index 000000000..6a04df7c5 --- /dev/null +++ b/9/9RD.cif @@ -0,0 +1,208 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +9RD 9RD (cyclohex-1-ene-1,2-diamine)platinum(2+) NON-POLYMER 20 8 . + +data_comp_9RD +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +9RD PT PT PT PT 0.00 -29.029 -53.539 -7.916 +9RD N1 N1 N NH2 1 -30.579 -52.835 -9.030 +9RD N2 N2 N NH2 1 -29.790 -52.543 -6.315 +9RD C1 C1 C CR6 0 -31.295 -52.075 -8.161 +9RD C2 C2 C CR6 0 -30.891 -51.917 -6.804 +9RD C3 C3 C CH2 0 -31.655 -51.087 -5.825 +9RD C4 C4 C CH2 0 -32.715 -50.194 -6.483 +9RD C5 C5 C CH2 0 -33.439 -50.831 -7.646 +9RD C6 C6 C CH2 0 -32.522 -51.431 -8.720 +9RD H1 H1 H H 0 -30.978 -53.570 -9.344 +9RD H12 H12 H H 0 -30.132 -52.390 -9.661 +9RD H10 H10 H H 0 -29.119 -52.020 -6.041 +9RD H11 H11 H H 0 -29.942 -53.226 -5.760 +9RD H2 H2 H H 0 -31.025 -50.524 -5.330 +9RD H3 H3 H H 0 -32.091 -51.681 -5.181 +9RD H4 H4 H H 0 -33.372 -49.943 -5.798 +9RD H5 H5 H H 0 -32.276 -49.372 -6.792 +9RD H6 H6 H H 0 -34.022 -51.545 -7.308 +9RD H7 H7 H H 0 -34.010 -50.157 -8.075 +9RD H8 H8 H H 0 -33.022 -52.099 -9.232 +9RD H9 H9 H H 0 -32.251 -50.724 -9.341 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9RD N1 N(C[6]C[6]2)(H)2 +9RD N2 N(C[6]C[6]2)(H)2 +9RD C1 C[6](C[6]C[6]HH)(C[6]C[6]N)(NHH){1|C<4>,4|H<1>} +9RD C2 C[6](C[6]C[6]HH)(C[6]C[6]N)(NHH){1|C<4>,4|H<1>} +9RD C3 C[6](C[6]C[6]HH)(C[6]C[6]N)(H)2{1|C<4>,1|N<3>,2|H<1>} +9RD C4 C[6](C[6]C[6]HH)2(H)2{1|C<3>,1|N<3>,2|H<1>} +9RD C5 C[6](C[6]C[6]HH)2(H)2{1|C<3>,1|N<3>,2|H<1>} +9RD C6 C[6](C[6]C[6]HH)(C[6]C[6]N)(H)2{1|C<4>,1|N<3>,2|H<1>} +9RD H1 H(NC[6]H) +9RD H12 H(NC[6]H) +9RD H10 H(NC[6]H) +9RD H11 H(NC[6]H) +9RD H2 H(C[6]C[6]2H) +9RD H3 H(C[6]C[6]2H) +9RD H4 H(C[6]C[6]2H) +9RD H5 H(C[6]C[6]2H) +9RD H6 H(C[6]C[6]2H) +9RD H7 H(C[6]C[6]2H) +9RD H8 H(C[6]C[6]2H) +9RD H9 H(C[6]C[6]2H) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +9RD N1 PT SINGLE n 2.05 0.06 2.05 0.06 +9RD PT N2 SINGLE n 2.05 0.06 2.05 0.06 +9RD N1 C1 SINGLE n 1.353 0.0154 1.353 0.0154 +9RD C1 C6 SINGLE n 1.488 0.0100 1.488 0.0100 +9RD C5 C6 SINGLE n 1.525 0.0143 1.525 0.0143 +9RD C1 C2 DOUBLE n 1.403 0.0200 1.403 0.0200 +9RD C4 C5 SINGLE n 1.492 0.0200 1.492 0.0200 +9RD N2 C2 SINGLE n 1.353 0.0154 1.353 0.0154 +9RD C2 C3 SINGLE n 1.488 0.0100 1.488 0.0100 +9RD C3 C4 SINGLE n 1.525 0.0143 1.525 0.0143 +9RD N1 H1 SINGLE n 1.013 0.0120 0.891 0.0200 +9RD N1 H12 SINGLE n 1.013 0.0120 0.891 0.0200 +9RD N2 H10 SINGLE n 1.013 0.0120 0.891 0.0200 +9RD N2 H11 SINGLE n 1.013 0.0120 0.891 0.0200 +9RD C3 H2 SINGLE n 1.092 0.0100 0.979 0.0200 +9RD C3 H3 SINGLE n 1.092 0.0100 0.979 0.0200 +9RD C4 H4 SINGLE n 1.092 0.0100 0.982 0.0105 +9RD C4 H5 SINGLE n 1.092 0.0100 0.982 0.0105 +9RD C5 H6 SINGLE n 1.092 0.0100 0.982 0.0105 +9RD C5 H7 SINGLE n 1.092 0.0100 0.982 0.0105 +9RD C6 H8 SINGLE n 1.092 0.0100 0.979 0.0200 +9RD C6 H9 SINGLE n 1.092 0.0100 0.979 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +9RD PT N1 C1 109.47 5.0 +9RD PT N1 H1 109.47 5.0 +9RD PT N1 H12 109.47 5.0 +9RD PT N2 C2 109.47 5.0 +9RD PT N2 H10 109.47 5.0 +9RD PT N2 H11 109.47 5.0 +9RD C1 N1 H1 119.236 3.00 +9RD C1 N1 H12 119.236 3.00 +9RD H1 N1 H12 116.534 3.00 +9RD C2 N2 H10 119.236 3.00 +9RD C2 N2 H11 119.236 3.00 +9RD H10 N2 H11 116.534 3.00 +9RD N1 C1 C6 115.672 1.50 +9RD N1 C1 C2 122.010 3.00 +9RD C6 C1 C2 122.318 1.75 +9RD C1 C2 N2 122.010 3.00 +9RD C1 C2 C3 122.318 1.75 +9RD N2 C2 C3 115.672 1.50 +9RD C2 C3 C4 111.965 1.94 +9RD C2 C3 H2 108.952 1.50 +9RD C2 C3 H3 108.952 1.50 +9RD C4 C3 H2 109.394 2.00 +9RD C4 C3 H3 109.394 2.00 +9RD H2 C3 H3 108.227 3.00 +9RD C5 C4 C3 111.984 3.00 +9RD C5 C4 H4 109.360 1.50 +9RD C5 C4 H5 109.360 1.50 +9RD C3 C4 H4 109.164 2.46 +9RD C3 C4 H5 109.164 2.46 +9RD H4 C4 H5 108.037 1.50 +9RD C6 C5 C4 111.984 3.00 +9RD C6 C5 H6 109.164 2.46 +9RD C6 C5 H7 109.164 2.46 +9RD C4 C5 H6 109.360 1.50 +9RD C4 C5 H7 109.360 1.50 +9RD H6 C5 H7 108.037 1.50 +9RD C1 C6 C5 111.965 1.94 +9RD C1 C6 H8 108.952 1.50 +9RD C1 C6 H9 108.952 1.50 +9RD C5 C6 H8 109.394 2.00 +9RD C5 C6 H9 109.394 2.00 +9RD H8 C6 H9 108.227 3.00 +9RD N1 PT N2 90.61 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +9RD sp2_sp3_1 C6 C1 N1 H1 180.000 20.0 2 +9RD sp2_sp3_2 C1 C2 N2 H10 0.000 20.0 2 +9RD sp2_sp2_1 N1 C1 C2 N2 0.000 5.0 1 +9RD sp2_sp3_3 N1 C1 C6 C5 180.000 20.0 6 +9RD sp2_sp3_4 N2 C2 C3 C4 180.000 20.0 6 +9RD sp3_sp3_1 C2 C3 C4 C5 -60.000 10.0 3 +9RD sp3_sp3_2 C3 C4 C5 C6 60.000 10.0 3 +9RD sp3_sp3_3 C4 C5 C6 C1 -60.000 10.0 3 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +9RD plan-1 C1 0.020 +9RD plan-1 C2 0.020 +9RD plan-1 C6 0.020 +9RD plan-1 N1 0.020 +9RD plan-2 C1 0.020 +9RD plan-2 C2 0.020 +9RD plan-2 C3 0.020 +9RD plan-2 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +9RD ring-1 C1 NO +9RD ring-1 C2 NO +9RD ring-1 C3 NO +9RD ring-1 C4 NO +9RD ring-1 C5 NO +9RD ring-1 C6 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9RD acedrg 311 'dictionary generator' +9RD 'acedrg_database' 12 'data source' +9RD rdkit 2019.09.1 'Chemoinformatics tool' +9RD servalcat 0.4.93 'optimization tool' +9RD metalCoord 0.1.63 'metal coordination analysis' diff --git a/9/9RU.cif b/9/9RU.cif new file mode 100644 index 000000000..d762843e0 --- /dev/null +++ b/9/9RU.cif @@ -0,0 +1,628 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +9RU 9RU . NON-POLYMER 82 41 . + +data_comp_9RU +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +9RU RU1 RU1 RU RU 3.00 26.405 28.990 -16.753 +9RU O1 O1 O O 0 14.061 29.670 -7.981 +9RU C1 C1 C CR5 0 15.270 29.566 -8.234 +9RU N2 N2 N NH1 0 16.280 29.753 -7.364 +9RU C2 C2 C CH1 0 17.583 29.498 -7.937 +9RU C3 C3 C CH2 0 18.259 28.254 -7.358 +9RU S1 S1 S S2 0 17.761 26.883 -8.392 +9RU N1 N1 N NH1 0 15.805 29.254 -9.429 +9RU C4 C4 C CH1 0 17.254 29.254 -9.435 +9RU C5 C5 C CH1 0 17.951 27.919 -9.876 +9RU C6 C6 C CH2 0 17.466 27.227 -11.156 +9RU C7 C7 C CH2 0 18.318 26.059 -11.669 +9RU C8 C8 C CH2 0 17.813 25.406 -12.967 +9RU C9 C9 C CH2 0 18.520 24.119 -13.417 +9RU C10 C10 C C 0 19.276 24.262 -14.722 +9RU O2 O2 O O 0 18.657 24.255 -15.797 +9RU N3 N3 N NH1 0 20.608 24.383 -14.661 +9RU C11 C11 C CH2 0 21.490 24.509 -15.822 +9RU C12 C12 C CR6 0 22.865 25.053 -15.501 +9RU C13 C13 C CR16 0 24.010 24.307 -15.743 +9RU C14 C14 C CR6 0 25.286 24.779 -15.430 +9RU C15 C15 C CH3 0 26.479 23.919 -15.766 +9RU C16 C16 C CR6 0 25.399 26.102 -14.957 +9RU C17 C17 C CR6 0 24.254 26.865 -14.654 +9RU C18 C18 C CH3 0 24.319 28.250 -14.061 +9RU C19 C19 C CR16 0 23.007 26.323 -14.964 +9RU N4 N4 N NR5 1 26.690 26.620 -14.581 +9RU C20 C20 C CR5 -1 27.241 27.753 -15.088 +9RU N5 N5 N NR5 0 28.399 28.023 -14.432 +9RU C21 C21 C CH2 0 28.716 26.977 -13.425 +9RU C22 C22 C CH2 0 27.436 26.139 -13.388 +9RU C23 C23 C CR6 0 29.369 29.018 -14.812 +9RU C24 C24 C CR6 0 29.921 28.981 -16.105 +9RU C25 C25 C CH3 0 29.711 27.826 -17.051 +9RU C26 C26 C CR16 0 30.829 29.983 -16.451 +9RU C27 C27 C CR6 0 31.105 31.058 -15.625 +9RU C28 C28 C CH3 0 32.069 32.143 -16.051 +9RU C29 C29 C CR16 0 30.477 31.105 -14.394 +9RU C30 C30 C CR6 0 29.583 30.123 -13.965 +9RU C31 C31 C CH3 0 28.934 30.267 -12.612 +9RU CL1 CL1 CL CL -1 26.150 27.062 -18.187 +9RU CL2 CL2 CL CL -1 26.532 30.973 -15.384 +9RU H1 H1 H H 0 16.144 30.001 -6.548 +9RU H2 H2 H H 0 18.163 30.289 -7.831 +9RU H3 H3 H H 0 17.969 28.107 -6.423 +9RU H4 H4 H H 0 19.243 28.359 -7.371 +9RU H5 H5 H H 0 15.310 29.085 -10.115 +9RU H6 H6 H H 0 17.582 30.007 -9.983 +9RU H7 H7 H H 0 18.926 28.112 -9.991 +9RU H8 H8 H H 0 17.410 27.902 -11.866 +9RU H9 H9 H H 0 16.556 26.898 -10.997 +9RU H10 H10 H H 0 18.363 25.368 -10.972 +9RU H11 H11 H H 0 19.235 26.377 -11.822 +9RU H12 H12 H H 0 17.880 26.073 -13.686 +9RU H13 H13 H H 0 16.857 25.205 -12.855 +9RU H14 H14 H H 0 17.845 23.416 -13.526 +9RU H15 H15 H H 0 19.139 23.823 -12.715 +9RU H16 H16 H H 0 21.011 24.387 -13.869 +9RU H17 H17 H H 0 21.066 25.105 -16.475 +9RU H18 H18 H H 0 21.580 23.627 -16.242 +9RU H19 H19 H H 0 23.924 23.441 -16.115 +9RU H20 H20 H H 0 27.193 24.473 -16.123 +9RU H21 H21 H H 0 26.235 23.251 -16.430 +9RU H22 H22 H H 0 26.792 23.471 -14.962 +9RU H23 H23 H H 0 23.450 28.502 -13.703 +9RU H24 H24 H H 0 24.577 28.887 -14.748 +9RU H25 H25 H H 0 24.971 28.270 -13.341 +9RU H26 H26 H H 0 22.231 26.838 -14.795 +9RU H27 H27 H H 0 28.910 27.365 -12.541 +9RU H40 H40 H H 0 29.488 26.433 -13.711 +9RU H28 H28 H H 0 27.641 25.177 -13.446 +9RU H41 H41 H H 0 26.926 26.306 -12.561 +9RU H29 H29 H H 0 30.433 27.790 -17.702 +9RU H30 H30 H H 0 28.865 27.938 -17.517 +9RU H31 H31 H H 0 29.695 26.992 -16.553 +9RU H32 H32 H H 0 31.256 29.940 -17.295 +9RU H33 H33 H H 0 31.814 32.989 -15.644 +9RU H34 H34 H H 0 32.053 32.237 -17.019 +9RU H35 H35 H H 0 32.968 31.908 -15.767 +9RU H36 H36 H H 0 30.659 31.837 -13.821 +9RU H37 H37 H H 0 29.010 31.185 -12.299 +9RU H38 H38 H H 0 29.370 29.674 -11.977 +9RU H39 H39 H H 0 27.992 30.033 -12.674 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9RU O1 O(C[5]N[5]2) +9RU C1 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +9RU N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +9RU C2 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +9RU C3 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +9RU S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +9RU N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +9RU C4 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +9RU C5 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +9RU C6 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +9RU C7 C(CC[5]HH)(CCHH)(H)2 +9RU C8 C(CCHH)2(H)2 +9RU C9 C(CCHH)(CNO)(H)2 +9RU C10 C(CCHH)(NCH)(O) +9RU O2 O(CCN) +9RU N3 N(CC[6a]HH)(CCO)(H) +9RU C11 C(C[6a]C[6a]2)(NCH)(H)2 +9RU C12 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|C<4>} +9RU C13 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|N<3>} +9RU C14 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CH3){1|C<2>,1|C<3>,3|C<4>} +9RU C15 C(C[6a]C[6a]2)(H)3 +9RU C16 C[6a](C[6a]C[6a]C)2(N[5]C[5]2){1|C<3>,1|C<4>,1|N<3>,4|H<1>} +9RU C17 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CH3){1|C<2>,1|C<3>,3|C<4>} +9RU C18 C(C[6a]C[6a]2)(H)3 +9RU C19 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|N<3>} +9RU N4 N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]){2|C<4>,2|H<1>,3|C<3>} +9RU C20 C[5](N[5]C[6a]C[5])2{4|C<3>,4|H<1>} +9RU N5 N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]){2|C<4>,2|H<1>,3|C<3>} +9RU C21 C[5](N[5]C[6a]C[5])(C[5]N[5]HH)(H)2{3|C<3>} +9RU C22 C[5](N[5]C[6a]C[5])(C[5]N[5]HH)(H)2{3|C<3>} +9RU C23 C[6a](C[6a]C[6a]C)2(N[5]C[5]2){1|C<3>,1|C<4>,1|N<3>,4|H<1>} +9RU C24 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CH3){1|C<2>,1|C<3>,3|C<4>} +9RU C25 C(C[6a]C[6a]2)(H)3 +9RU C26 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|N<3>} +9RU C27 C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,2|C<4>} +9RU C28 C(C[6a]C[6a]2)(H)3 +9RU C29 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|N<3>} +9RU C30 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CH3){1|C<2>,1|C<3>,3|C<4>} +9RU C31 C(C[6a]C[6a]2)(H)3 +9RU CL1 Cl +9RU CL2 Cl +9RU H1 H(N[5]C[5,5]C[5]) +9RU H2 H(C[5,5]C[5,5]C[5]N[5]) +9RU H3 H(C[5]C[5,5]S[5]H) +9RU H4 H(C[5]C[5,5]S[5]H) +9RU H5 H(N[5]C[5,5]C[5]) +9RU H6 H(C[5,5]C[5,5]C[5]N[5]) +9RU H7 H(C[5]C[5,5]S[5]C) +9RU H8 H(CC[5]CH) +9RU H9 H(CC[5]CH) +9RU H10 H(CCCH) +9RU H11 H(CCCH) +9RU H12 H(CCCH) +9RU H13 H(CCCH) +9RU H14 H(CCCH) +9RU H15 H(CCCH) +9RU H16 H(NCC) +9RU H17 H(CC[6a]HN) +9RU H18 H(CC[6a]HN) +9RU H19 H(C[6a]C[6a]2) +9RU H20 H(CC[6a]HH) +9RU H21 H(CC[6a]HH) +9RU H22 H(CC[6a]HH) +9RU H23 H(CC[6a]HH) +9RU H24 H(CC[6a]HH) +9RU H25 H(CC[6a]HH) +9RU H26 H(C[6a]C[6a]2) +9RU H27 H(C[5]C[5]N[5]H) +9RU H40 H(C[5]C[5]N[5]H) +9RU H28 H(C[5]C[5]N[5]H) +9RU H41 H(C[5]C[5]N[5]H) +9RU H29 H(CC[6a]HH) +9RU H30 H(CC[6a]HH) +9RU H31 H(CC[6a]HH) +9RU H32 H(C[6a]C[6a]2) +9RU H33 H(CC[6a]HH) +9RU H34 H(CC[6a]HH) +9RU H35 H(CC[6a]HH) +9RU H36 H(C[6a]C[6a]2) +9RU H37 H(CC[6a]HH) +9RU H38 H(CC[6a]HH) +9RU H39 H(CC[6a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +9RU C20 RU1 SINGLE n 2.16 0.12 2.16 0.12 +9RU RU1 CL1 SINGLE n 2.41 0.05 2.41 0.05 +9RU RU1 CL2 SINGLE n 2.41 0.05 2.41 0.05 +9RU O1 C1 DOUBLE n 1.240 0.0100 1.240 0.0100 +9RU C1 N2 SINGLE n 1.346 0.0100 1.346 0.0100 +9RU C1 N1 SINGLE n 1.346 0.0100 1.346 0.0100 +9RU N2 C2 SINGLE n 1.447 0.0100 1.447 0.0100 +9RU C2 C3 SINGLE n 1.529 0.0100 1.529 0.0100 +9RU C2 C4 SINGLE n 1.547 0.0194 1.547 0.0194 +9RU C3 S1 SINGLE n 1.787 0.0200 1.787 0.0200 +9RU S1 C5 SINGLE n 1.818 0.0148 1.818 0.0148 +9RU N1 C4 SINGLE n 1.446 0.0100 1.446 0.0100 +9RU C4 C5 SINGLE n 1.556 0.0200 1.556 0.0200 +9RU C5 C6 SINGLE n 1.519 0.0178 1.519 0.0178 +9RU C6 C7 SINGLE n 1.530 0.0100 1.530 0.0100 +9RU C7 C8 SINGLE n 1.521 0.0200 1.521 0.0200 +9RU C8 C9 SINGLE n 1.517 0.0200 1.517 0.0200 +9RU C9 C10 SINGLE n 1.510 0.0100 1.510 0.0100 +9RU C10 O2 DOUBLE n 1.234 0.0183 1.234 0.0183 +9RU C10 N3 SINGLE n 1.330 0.0100 1.330 0.0100 +9RU N3 C11 SINGLE n 1.457 0.0115 1.457 0.0115 +9RU C11 C12 SINGLE n 1.509 0.0100 1.509 0.0100 +9RU C12 C13 DOUBLE y 1.390 0.0107 1.390 0.0107 +9RU C12 C19 SINGLE y 1.390 0.0107 1.390 0.0107 +9RU C13 C14 SINGLE y 1.394 0.0100 1.394 0.0100 +9RU C14 C15 SINGLE n 1.504 0.0100 1.504 0.0100 +9RU C14 C16 DOUBLE y 1.398 0.0100 1.398 0.0100 +9RU C16 C17 SINGLE y 1.398 0.0100 1.398 0.0100 +9RU C16 N4 SINGLE n 1.431 0.0100 1.431 0.0100 +9RU C17 C18 SINGLE n 1.504 0.0100 1.504 0.0100 +9RU C17 C19 DOUBLE y 1.394 0.0100 1.394 0.0100 +9RU N4 C20 DOUBLE n 1.362 0.0200 1.362 0.0200 +9RU N4 C22 SINGLE n 1.481 0.0102 1.481 0.0102 +9RU C20 N5 SINGLE n 1.362 0.0200 1.362 0.0200 +9RU N5 C21 SINGLE n 1.481 0.0102 1.481 0.0102 +9RU C21 C22 SINGLE n 1.517 0.0176 1.517 0.0176 +9RU C23 C24 DOUBLE y 1.398 0.0100 1.398 0.0100 +9RU C23 C30 SINGLE y 1.398 0.0100 1.398 0.0100 +9RU C24 C25 SINGLE n 1.504 0.0100 1.504 0.0100 +9RU C24 C26 SINGLE y 1.394 0.0100 1.394 0.0100 +9RU C26 C27 DOUBLE y 1.386 0.0119 1.386 0.0119 +9RU C27 C28 SINGLE n 1.511 0.0100 1.511 0.0100 +9RU C27 C29 SINGLE y 1.386 0.0119 1.386 0.0119 +9RU C29 C30 DOUBLE y 1.394 0.0100 1.394 0.0100 +9RU C30 C31 SINGLE n 1.504 0.0100 1.504 0.0100 +9RU N5 C23 SINGLE n 1.431 0.0100 1.431 0.0100 +9RU N2 H1 SINGLE n 1.013 0.0120 0.863 0.0172 +9RU C2 H2 SINGLE n 1.092 0.0100 0.987 0.0184 +9RU C3 H3 SINGLE n 1.092 0.0100 0.990 0.0100 +9RU C3 H4 SINGLE n 1.092 0.0100 0.990 0.0100 +9RU N1 H5 SINGLE n 1.013 0.0120 0.863 0.0172 +9RU C4 H6 SINGLE n 1.092 0.0100 0.987 0.0184 +9RU C5 H7 SINGLE n 1.092 0.0100 1.000 0.0100 +9RU C6 H8 SINGLE n 1.092 0.0100 0.980 0.0163 +9RU C6 H9 SINGLE n 1.092 0.0100 0.980 0.0163 +9RU C7 H10 SINGLE n 1.092 0.0100 0.982 0.0163 +9RU C7 H11 SINGLE n 1.092 0.0100 0.982 0.0163 +9RU C8 H12 SINGLE n 1.092 0.0100 0.982 0.0161 +9RU C8 H13 SINGLE n 1.092 0.0100 0.982 0.0161 +9RU C9 H14 SINGLE n 1.092 0.0100 0.981 0.0172 +9RU C9 H15 SINGLE n 1.092 0.0100 0.981 0.0172 +9RU N3 H16 SINGLE n 1.013 0.0120 0.885 0.0200 +9RU C11 H17 SINGLE n 1.092 0.0100 0.981 0.0141 +9RU C11 H18 SINGLE n 1.092 0.0100 0.981 0.0141 +9RU C13 H19 SINGLE n 1.085 0.0150 0.947 0.0147 +9RU C15 H20 SINGLE n 1.092 0.0100 0.972 0.0144 +9RU C15 H21 SINGLE n 1.092 0.0100 0.972 0.0144 +9RU C15 H22 SINGLE n 1.092 0.0100 0.972 0.0144 +9RU C18 H23 SINGLE n 1.092 0.0100 0.972 0.0144 +9RU C18 H24 SINGLE n 1.092 0.0100 0.972 0.0144 +9RU C18 H25 SINGLE n 1.092 0.0100 0.972 0.0144 +9RU C19 H26 SINGLE n 1.085 0.0150 0.947 0.0147 +9RU C21 H27 SINGLE n 1.092 0.0100 0.986 0.0100 +9RU C21 H40 SINGLE n 1.092 0.0100 0.986 0.0100 +9RU C22 H28 SINGLE n 1.092 0.0100 0.986 0.0100 +9RU C22 H41 SINGLE n 1.092 0.0100 0.986 0.0100 +9RU C25 H29 SINGLE n 1.092 0.0100 0.972 0.0144 +9RU C25 H30 SINGLE n 1.092 0.0100 0.972 0.0144 +9RU C25 H31 SINGLE n 1.092 0.0100 0.972 0.0144 +9RU C26 H32 SINGLE n 1.085 0.0150 0.947 0.0147 +9RU C28 H33 SINGLE n 1.092 0.0100 0.972 0.0144 +9RU C28 H34 SINGLE n 1.092 0.0100 0.972 0.0144 +9RU C28 H35 SINGLE n 1.092 0.0100 0.972 0.0144 +9RU C29 H36 SINGLE n 1.085 0.0150 0.947 0.0147 +9RU C31 H37 SINGLE n 1.092 0.0100 0.972 0.0144 +9RU C31 H38 SINGLE n 1.092 0.0100 0.972 0.0144 +9RU C31 H39 SINGLE n 1.092 0.0100 0.972 0.0144 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +9RU RU1 C20 N4 120.0000 5.0 +9RU RU1 C20 N5 120.0000 5.0 +9RU O1 C1 N2 125.896 1.55 +9RU O1 C1 N1 125.896 1.55 +9RU N2 C1 N1 108.208 1.50 +9RU C1 N2 C2 113.758 1.58 +9RU C1 N2 H1 121.984 3.00 +9RU C2 N2 H1 124.258 3.00 +9RU N2 C2 C3 114.000 3.00 +9RU N2 C2 C4 102.833 1.50 +9RU N2 C2 H2 110.185 1.50 +9RU C3 C2 C4 108.476 3.00 +9RU C3 C2 H2 110.608 1.50 +9RU C4 C2 H2 110.728 1.50 +9RU C2 C3 S1 106.405 3.00 +9RU C2 C3 H3 110.391 1.50 +9RU C2 C3 H4 110.391 1.50 +9RU S1 C3 H3 110.460 1.50 +9RU S1 C3 H4 110.460 1.50 +9RU H3 C3 H4 108.555 1.50 +9RU C3 S1 C5 89.912 3.00 +9RU C1 N1 C4 113.758 1.58 +9RU C1 N1 H5 121.984 3.00 +9RU C4 N1 H5 124.258 3.00 +9RU C2 C4 N1 102.833 1.50 +9RU C2 C4 C5 108.461 1.50 +9RU C2 C4 H6 110.728 1.50 +9RU N1 C4 C5 114.000 3.00 +9RU N1 C4 H6 110.185 1.50 +9RU C5 C4 H6 110.742 1.50 +9RU S1 C5 C4 104.439 3.00 +9RU S1 C5 C6 112.468 3.00 +9RU S1 C5 H7 107.905 1.50 +9RU C4 C5 C6 115.638 3.00 +9RU C4 C5 H7 108.008 1.50 +9RU C6 C5 H7 107.958 1.50 +9RU C5 C6 C7 114.367 3.00 +9RU C5 C6 H8 108.636 1.50 +9RU C5 C6 H9 108.636 1.50 +9RU C7 C6 H8 108.645 1.50 +9RU C7 C6 H9 108.645 1.50 +9RU H8 C6 H9 107.591 1.50 +9RU C6 C7 C8 112.579 3.00 +9RU C6 C7 H10 109.093 1.50 +9RU C6 C7 H11 109.093 1.50 +9RU C8 C7 H10 108.661 1.50 +9RU C8 C7 H11 108.661 1.50 +9RU H10 C7 H11 107.572 1.94 +9RU C7 C8 C9 113.986 3.00 +9RU C7 C8 H12 108.606 1.80 +9RU C7 C8 H13 108.606 1.80 +9RU C9 C8 H12 108.843 1.50 +9RU C9 C8 H13 108.843 1.50 +9RU H12 C8 H13 107.566 1.82 +9RU C8 C9 C10 112.779 1.69 +9RU C8 C9 H14 108.951 1.50 +9RU C8 C9 H15 108.951 1.50 +9RU C10 C9 H14 108.933 1.50 +9RU C10 C9 H15 108.933 1.50 +9RU H14 C9 H15 107.827 1.56 +9RU C9 C10 O2 121.691 1.50 +9RU C9 C10 N3 115.754 3.00 +9RU O2 C10 N3 122.555 1.50 +9RU C10 N3 C11 122.965 2.13 +9RU C10 N3 H16 118.443 2.87 +9RU C11 N3 H16 118.591 3.00 +9RU N3 C11 C12 113.098 2.90 +9RU N3 C11 H17 108.941 1.50 +9RU N3 C11 H18 108.941 1.50 +9RU C12 C11 H17 109.042 1.50 +9RU C12 C11 H18 109.042 1.50 +9RU H17 C11 H18 107.905 1.50 +9RU C11 C12 C13 120.513 1.50 +9RU C11 C12 C19 120.513 1.50 +9RU C13 C12 C19 118.973 1.50 +9RU C12 C13 C14 121.721 1.54 +9RU C12 C13 H19 119.287 1.50 +9RU C14 C13 H19 118.992 1.50 +9RU C13 C14 C15 120.625 1.50 +9RU C13 C14 C16 117.612 1.50 +9RU C15 C14 C16 121.763 1.50 +9RU C14 C15 H20 109.536 1.50 +9RU C14 C15 H21 109.536 1.50 +9RU C14 C15 H22 109.536 1.50 +9RU H20 C15 H21 109.334 1.91 +9RU H20 C15 H22 109.334 1.91 +9RU H21 C15 H22 109.334 1.91 +9RU C14 C16 C17 122.358 1.50 +9RU C14 C16 N4 118.822 1.50 +9RU C17 C16 N4 118.822 1.50 +9RU C16 C17 C18 121.763 1.50 +9RU C16 C17 C19 117.612 1.50 +9RU C18 C17 C19 120.625 1.50 +9RU C17 C18 H23 109.536 1.50 +9RU C17 C18 H24 109.536 1.50 +9RU C17 C18 H25 109.536 1.50 +9RU H23 C18 H24 109.334 1.91 +9RU H23 C18 H25 109.334 1.91 +9RU H24 C18 H25 109.334 1.91 +9RU C12 C19 C17 121.721 1.54 +9RU C12 C19 H26 119.287 1.50 +9RU C17 C19 H26 118.992 1.50 +9RU C16 N4 C20 123.742 2.93 +9RU C16 N4 C22 120.814 3.00 +9RU C20 N4 C22 115.443 1.50 +9RU N4 C20 N5 120.000 3.00 +9RU C20 N5 C21 115.443 1.50 +9RU C20 N5 C23 123.742 2.93 +9RU C21 N5 C23 120.814 3.00 +9RU N5 C21 C22 101.756 1.50 +9RU N5 C21 H27 111.300 1.50 +9RU N5 C21 H40 111.300 1.50 +9RU C22 C21 H27 111.331 1.50 +9RU C22 C21 H40 111.331 1.50 +9RU H27 C21 H40 109.141 1.50 +9RU N4 C22 C21 101.756 1.50 +9RU N4 C22 H28 111.300 1.50 +9RU N4 C22 H41 111.300 1.50 +9RU C21 C22 H28 111.331 1.50 +9RU C21 C22 H41 111.331 1.50 +9RU H28 C22 H41 109.141 1.50 +9RU C24 C23 C30 122.381 1.50 +9RU C24 C23 N5 118.809 1.50 +9RU C30 C23 N5 118.809 1.50 +9RU C23 C24 C25 121.753 1.50 +9RU C23 C24 C26 117.633 1.50 +9RU C25 C24 C26 120.614 1.50 +9RU C24 C25 H29 109.536 1.50 +9RU C24 C25 H30 109.536 1.50 +9RU C24 C25 H31 109.536 1.50 +9RU H29 C25 H30 109.334 1.91 +9RU H29 C25 H31 109.334 1.91 +9RU H30 C25 H31 109.334 1.91 +9RU C24 C26 C27 122.123 1.50 +9RU C24 C26 H32 118.954 1.50 +9RU C27 C26 H32 118.923 1.50 +9RU C26 C27 C28 120.947 1.50 +9RU C26 C27 C29 118.107 1.50 +9RU C28 C27 C29 120.947 1.50 +9RU C27 C28 H33 109.565 1.50 +9RU C27 C28 H34 109.565 1.50 +9RU C27 C28 H35 109.565 1.50 +9RU H33 C28 H34 109.334 1.91 +9RU H33 C28 H35 109.334 1.91 +9RU H34 C28 H35 109.334 1.91 +9RU C27 C29 C30 122.123 1.50 +9RU C27 C29 H36 118.923 1.50 +9RU C30 C29 H36 118.954 1.50 +9RU C23 C30 C29 117.633 1.50 +9RU C23 C30 C31 121.753 1.50 +9RU C29 C30 C31 120.614 1.50 +9RU C30 C31 H37 109.536 1.50 +9RU C30 C31 H38 109.536 1.50 +9RU C30 C31 H39 109.536 1.50 +9RU H37 C31 H38 109.334 1.91 +9RU H37 C31 H39 109.334 1.91 +9RU H38 C31 H39 109.334 1.91 +9RU C20 RU1 CL1 90.0 5.0 +9RU C20 RU1 CL2 90.0 5.0 +9RU CL1 RU1 CL2 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +9RU sp3_sp3_1 C6 C7 C8 C9 180.000 10.0 3 +9RU sp3_sp3_2 C7 C8 C9 C10 180.000 10.0 3 +9RU sp2_sp3_1 O2 C10 C9 C8 120.000 20.0 6 +9RU sp2_sp2_1 C9 C10 N3 C11 180.000 5.0 2 +9RU sp2_sp3_2 C10 N3 C11 C12 120.000 20.0 6 +9RU sp2_sp3_3 C13 C12 C11 N3 -90.000 20.0 6 +9RU const_0 C11 C12 C13 C14 180.000 0.0 1 +9RU const_1 C11 C12 C19 C17 180.000 0.0 1 +9RU const_2 C12 C13 C14 C15 180.000 0.0 1 +9RU sp2_sp3_4 C13 C14 C15 H20 150.000 20.0 6 +9RU const_3 C15 C14 C16 C17 180.000 0.0 1 +9RU sp2_sp2_2 O1 C1 N2 C2 180.000 5.0 1 +9RU sp2_sp2_3 O1 C1 N1 C4 180.000 5.0 1 +9RU const_4 C14 C16 C17 C18 180.000 0.0 1 +9RU sp2_sp2_4 C14 C16 N4 C20 0.000 5.0 2 +9RU sp2_sp3_5 C16 C17 C18 H23 150.000 20.0 6 +9RU const_5 C18 C17 C19 C12 180.000 0.0 1 +9RU sp2_sp2_5 N5 C20 N4 C16 180.000 5.0 1 +9RU sp2_sp3_6 C16 N4 C22 C21 180.000 20.0 6 +9RU sp2_sp2_6 N4 C20 N5 C21 0.000 5.0 1 +9RU sp2_sp3_7 C20 N5 C21 C22 0.000 20.0 6 +9RU sp2_sp2_7 C24 C23 N5 C20 0.000 5.0 2 +9RU sp3_sp3_3 N5 C21 C22 N4 -60.000 10.0 3 +9RU sp2_sp3_8 C1 N2 C2 C3 120.000 20.0 6 +9RU const_6 C30 C23 C24 C25 180.000 0.0 1 +9RU const_7 C24 C23 C30 C31 180.000 0.0 1 +9RU sp2_sp3_9 C23 C24 C25 H29 150.000 20.0 6 +9RU const_8 C25 C24 C26 C27 180.000 0.0 1 +9RU const_9 C24 C26 C27 C28 180.000 0.0 1 +9RU sp2_sp3_10 C26 C27 C28 H33 150.000 20.0 6 +9RU const_10 C28 C27 C29 C30 180.000 0.0 1 +9RU const_11 C27 C29 C30 C31 180.000 0.0 1 +9RU sp2_sp3_11 C23 C30 C31 H37 150.000 20.0 6 +9RU sp3_sp3_4 N2 C2 C3 S1 -60.000 10.0 3 +9RU sp3_sp3_5 N2 C2 C4 N1 60.000 10.0 3 +9RU sp3_sp3_6 C2 C3 S1 C5 -60.000 10.0 3 +9RU sp3_sp3_7 C6 C5 S1 C3 -60.000 10.0 3 +9RU sp2_sp3_12 C1 N1 C4 C2 0.000 20.0 6 +9RU sp3_sp3_8 C2 C4 C5 C6 60.000 10.0 3 +9RU sp3_sp3_9 S1 C5 C6 C7 180.000 10.0 3 +9RU sp3_sp3_10 C5 C6 C7 C8 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +9RU chir_1 C2 N2 C3 C4 negative +9RU chir_2 C4 N1 C5 C2 positive +9RU chir_3 C5 S1 C4 C6 positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +9RU plan-10 RU1 0.060 +9RU plan-10 C20 0.060 +9RU plan-10 N4 0.060 +9RU plan-10 N5 0.060 +9RU plan-1 C11 0.020 +9RU plan-1 C12 0.020 +9RU plan-1 C13 0.020 +9RU plan-1 C14 0.020 +9RU plan-1 C15 0.020 +9RU plan-1 C16 0.020 +9RU plan-1 C17 0.020 +9RU plan-1 C18 0.020 +9RU plan-1 C19 0.020 +9RU plan-1 H19 0.020 +9RU plan-1 H26 0.020 +9RU plan-1 N4 0.020 +9RU plan-2 C23 0.020 +9RU plan-2 C24 0.020 +9RU plan-2 C25 0.020 +9RU plan-2 C26 0.020 +9RU plan-2 C27 0.020 +9RU plan-2 C28 0.020 +9RU plan-2 C29 0.020 +9RU plan-2 C30 0.020 +9RU plan-2 C31 0.020 +9RU plan-2 H32 0.020 +9RU plan-2 H36 0.020 +9RU plan-2 N5 0.020 +9RU plan-3 C1 0.020 +9RU plan-3 N1 0.020 +9RU plan-3 N2 0.020 +9RU plan-3 O1 0.020 +9RU plan-4 C1 0.020 +9RU plan-4 C2 0.020 +9RU plan-4 H1 0.020 +9RU plan-4 N2 0.020 +9RU plan-5 C1 0.020 +9RU plan-5 C4 0.020 +9RU plan-5 H5 0.020 +9RU plan-5 N1 0.020 +9RU plan-6 C10 0.020 +9RU plan-6 C9 0.020 +9RU plan-6 N3 0.020 +9RU plan-6 O2 0.020 +9RU plan-7 C10 0.020 +9RU plan-7 C11 0.020 +9RU plan-7 H16 0.020 +9RU plan-7 N3 0.020 +9RU plan-8 C16 0.020 +9RU plan-8 C20 0.020 +9RU plan-8 C22 0.020 +9RU plan-8 N4 0.020 +9RU plan-9 C20 0.020 +9RU plan-9 C21 0.020 +9RU plan-9 C23 0.020 +9RU plan-9 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +9RU ring-1 C12 YES +9RU ring-1 C13 YES +9RU ring-1 C14 YES +9RU ring-1 C16 YES +9RU ring-1 C17 YES +9RU ring-1 C19 YES +9RU ring-2 C1 NO +9RU ring-2 N2 NO +9RU ring-2 C2 NO +9RU ring-2 N1 NO +9RU ring-2 C4 NO +9RU ring-3 N4 NO +9RU ring-3 C20 NO +9RU ring-3 N5 NO +9RU ring-3 C21 NO +9RU ring-3 C22 NO +9RU ring-4 C23 YES +9RU ring-4 C24 YES +9RU ring-4 C26 YES +9RU ring-4 C27 YES +9RU ring-4 C29 YES +9RU ring-4 C30 YES +9RU ring-5 C2 NO +9RU ring-5 C3 NO +9RU ring-5 S1 NO +9RU ring-5 C4 NO +9RU ring-5 C5 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9RU acedrg 311 'dictionary generator' +9RU 'acedrg_database' 12 'data source' +9RU rdkit 2019.09.1 'Chemoinformatics tool' +9RU servalcat 0.4.93 'optimization tool' +9RU metalCoord 0.1.63 'metal coordination analysis' diff --git a/9/9S8.cif b/9/9S8.cif new file mode 100644 index 000000000..1957b6b46 --- /dev/null +++ b/9/9S8.cif @@ -0,0 +1,78 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +9S8 9S8 "Non-cubane [4Fe-4S]-cluster" NON-POLYMER 4 0 . + +data_comp_9S8 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +9S8 S1 S1 S S -2.00 152.151 118.263 1.018 +9S8 FE2 FE2 FE FE 0.00 151.259 116.494 -0.110 +9S8 S3 S3 S S -2.00 152.856 115.542 -1.412 +9S8 FE4 FE4 FE FE 0.00 153.646 117.476 -0.497 +9S8 S5 S5 S S -2.00 155.637 117.070 0.538 +9S8 FE6 FE6 FE FE 0.00 155.522 119.096 -0.503 +9S8 S7 S7 S S -2.00 153.952 119.025 -2.141 +9S8 FE9 FE9 FE FE 0.00 152.641 119.889 -0.488 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +9S8 S1 FE2 SING 2.28 0.04 2.28 0.04 +9S8 S1 FE4 SING 2.27 0.04 2.27 0.04 +9S8 S1 FE9 SING 2.27 0.04 2.27 0.04 +9S8 FE2 S3 SING 2.27 0.04 2.27 0.04 +9S8 S3 FE4 SING 2.28 0.04 2.28 0.04 +9S8 FE4 S5 SING 2.28 0.04 2.28 0.04 +9S8 FE4 S7 SING 2.28 0.04 2.28 0.04 +9S8 S5 FE6 SING 2.28 0.04 2.28 0.04 +9S8 FE6 S7 SING 2.27 0.04 2.27 0.04 +9S8 S7 FE9 SING 2.28 0.04 2.28 0.04 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9S8 acedrg 311 'dictionary generator' +9S8 'acedrg_database' 12 'data source' +9S8 rdkit 2019.09.1 'Chemoinformatics tool' +9S8 metalCoord 0.1.63 'metal coordination analysis' +9S8 servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +9S8 S1 FE2 S3 109.5 7.61 +9S8 S7 FE4 S1 109.5 7.61 +9S8 S7 FE4 S3 109.5 7.61 +9S8 S7 FE4 S5 109.5 7.61 +9S8 S1 FE4 S3 109.5 7.61 +9S8 S1 FE4 S5 109.5 7.61 +9S8 S3 FE4 S5 109.5 7.61 +9S8 S5 FE6 S7 109.5 7.61 +9S8 S7 FE9 S1 109.5 7.61 diff --git a/9/9SQ.cif b/9/9SQ.cif new file mode 100644 index 000000000..c9ddab3ba --- /dev/null +++ b/9/9SQ.cif @@ -0,0 +1,194 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +9SQ 9SQ . NON-POLYMER 20 15 . + +data_comp_9SQ +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +9SQ FE1 FE1 FE FE 7.00 -29.183 6.323 40.641 +9SQ FE2 FE2 FE FE 7.00 -30.208 4.051 42.046 +9SQ C1 C1 C CH2 0 -28.044 3.247 39.411 +9SQ C2 C2 C CH2 0 -30.394 3.780 38.558 +9SQ C3 C3 C C -2 -30.154 7.793 40.471 +9SQ C4 C4 C C -1 -27.844 7.269 41.310 +9SQ C5 C5 C C -2 -29.869 5.796 42.203 +9SQ C6 C6 C C -1 -31.827 4.087 42.762 +9SQ C7 C7 C C -2 -29.516 3.563 43.600 +9SQ O7 O7 O O 0 -29.040 3.226 44.672 +9SQ O5 O5 O O 0 -30.068 6.493 43.185 +9SQ N6 N6 N NSP 0 -32.970 4.113 43.267 +9SQ SE1 SE1 SE SE -1 -28.108 4.291 41.053 +9SQ SE2 SE2 SE SE -1 -30.957 4.938 40.019 +9SQ O3 O3 O O 0 -30.824 8.807 40.353 +9SQ N4 N4 N NSP 0 -26.899 7.937 41.782 +9SQ N1 N1 N N31 0 -29.396 2.809 39.030 +9SQ H1 H1 H H 0 -27.482 2.468 39.555 +9SQ H2 H2 H H 0 -27.662 3.787 38.699 +9SQ H3 H3 H H 0 -30.014 4.321 37.845 +9SQ H4 H4 H H 0 -31.169 3.305 38.216 +9SQ H11 H11 H H 0 -29.759 2.280 39.701 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9SQ C1 C(NCH)(Se)(H)2 +9SQ C2 C(NCH)(Se)(H)2 +9SQ C3 C(O) +9SQ C4 C(N) +9SQ C5 C(O) +9SQ C6 C(N) +9SQ C7 C(O) +9SQ O7 O(C) +9SQ O5 O(C) +9SQ N6 N(C) +9SQ SE1 Se(CHHN) +9SQ SE2 Se(CHHN) +9SQ O3 O(C) +9SQ N4 N(C) +9SQ N1 N(CSeHH)2(H) +9SQ H1 H(CSeHN) +9SQ H2 H(CSeHN) +9SQ H3 H(CSeHN) +9SQ H4 H(CSeHN) +9SQ H11 H(NCC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +9SQ C3 FE1 SINGLE n 1.77 0.03 1.77 0.03 +9SQ C4 FE1 SINGLE n 1.77 0.03 1.77 0.03 +9SQ C5 FE2 SINGLE n 1.77 0.03 1.77 0.03 +9SQ C5 FE1 SINGLE n 1.77 0.03 1.77 0.03 +9SQ C6 FE2 SINGLE n 1.77 0.03 1.77 0.03 +9SQ C7 FE2 SINGLE n 1.77 0.03 1.77 0.03 +9SQ FE2 SE1 SINGLE n 2.52 0.2 2.52 0.2 +9SQ FE2 SE2 SINGLE n 2.52 0.2 2.52 0.2 +9SQ SE1 FE1 SINGLE n 2.52 0.2 2.52 0.2 +9SQ SE2 FE1 SINGLE n 2.52 0.2 2.52 0.2 +9SQ C1 SE1 SINGLE n 1.945 0.0200 1.945 0.0200 +9SQ C1 N1 SINGLE n 1.464 0.0154 1.464 0.0154 +9SQ C2 SE2 SINGLE n 1.945 0.0200 1.945 0.0200 +9SQ C2 N1 SINGLE n 1.464 0.0154 1.464 0.0154 +9SQ C3 O3 DOUBLE n 1.220 0.0200 1.220 0.0200 +9SQ C4 N4 TRIPLE n 1.250 0.0200 1.250 0.0200 +9SQ C5 O5 DOUBLE n 1.220 0.0200 1.220 0.0200 +9SQ C6 N6 TRIPLE n 1.250 0.0200 1.250 0.0200 +9SQ C7 O7 DOUBLE n 1.220 0.0200 1.220 0.0200 +9SQ C1 H1 SINGLE n 1.092 0.0100 0.971 0.0160 +9SQ C1 H2 SINGLE n 1.092 0.0100 0.971 0.0160 +9SQ C2 H3 SINGLE n 1.092 0.0100 0.971 0.0160 +9SQ C2 H4 SINGLE n 1.092 0.0100 0.971 0.0160 +9SQ N1 H11 SINGLE n 1.018 0.0520 0.927 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +9SQ FE1 C3 O3 180.00 5.0 +9SQ FE1 C4 N4 180.00 5.0 +9SQ FE1 C5 FE2 120.00 5.0 +9SQ FE1 C5 O5 120.00 5.0 +9SQ FE1 SE1 C1 109.47 5.0 +9SQ FE1 SE1 FE2 109.47 5.0 +9SQ FE1 SE2 C2 109.47 5.0 +9SQ FE1 SE2 FE2 109.47 5.0 +9SQ FE2 C5 O5 120.00 5.0 +9SQ FE2 C6 N6 180.00 5.0 +9SQ FE2 C7 O7 180.00 5.0 +9SQ FE2 SE1 C1 109.47 5.0 +9SQ FE2 SE2 C2 109.47 5.0 +9SQ SE1 C1 N1 109.816 3.00 +9SQ SE1 C1 H1 109.471 3.00 +9SQ SE1 C1 H2 109.471 3.00 +9SQ N1 C1 H1 109.540 1.50 +9SQ N1 C1 H2 109.540 1.50 +9SQ H1 C1 H2 109.363 2.15 +9SQ SE2 C2 N1 109.816 3.00 +9SQ SE2 C2 H3 109.471 3.00 +9SQ SE2 C2 H4 109.471 3.00 +9SQ N1 C2 H3 109.540 1.50 +9SQ N1 C2 H4 109.540 1.50 +9SQ H3 C2 H4 109.363 2.15 +9SQ C1 N1 C2 116.965 3.00 +9SQ C1 N1 H11 110.745 3.00 +9SQ C2 N1 H11 110.745 3.00 +9SQ C3 FE1 C4 90.0 5.0 +9SQ C3 FE1 C5 90.0 5.0 +9SQ C3 FE1 SE1 180.0 5.0 +9SQ C3 FE1 SE2 90.0 5.0 +9SQ C4 FE1 C5 90.0 5.0 +9SQ C4 FE1 SE1 90.0 5.0 +9SQ C4 FE1 SE2 180.0 5.0 +9SQ C5 FE1 SE1 90.0 5.0 +9SQ C5 FE1 SE2 90.0 5.0 +9SQ SE1 FE1 SE2 90.0 5.0 +9SQ C5 FE2 C6 90.0 5.0 +9SQ C5 FE2 C7 90.0 5.0 +9SQ C5 FE2 SE1 90.0 5.0 +9SQ C5 FE2 SE2 90.0 5.0 +9SQ C6 FE2 C7 90.0 5.0 +9SQ C6 FE2 SE1 180.0 5.0 +9SQ C6 FE2 SE2 90.0 5.0 +9SQ C7 FE2 SE1 90.0 5.0 +9SQ C7 FE2 SE2 180.0 5.0 +9SQ SE1 FE2 SE2 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +9SQ sp3_sp3_1 SE1 C1 N1 C2 -60.000 10.0 3 +9SQ sp3_sp3_2 SE2 C2 N1 C1 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +9SQ chir_1 N1 C1 C2 H11 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9SQ acedrg 311 'dictionary generator' +9SQ 'acedrg_database' 12 'data source' +9SQ rdkit 2019.09.1 'Chemoinformatics tool' +9SQ servalcat 0.4.93 'optimization tool' +9SQ metalCoord 0.1.63 'metal coordination analysis' diff --git a/9/9TH.cif b/9/9TH.cif new file mode 100644 index 000000000..b99bab4f3 --- /dev/null +++ b/9/9TH.cif @@ -0,0 +1,566 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +9TH 9TH . NON-POLYMER 69 38 . + +data_comp_9TH +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +9TH IR IR IR IR 3.00 19.777 8.614 11.978 +9TH CL CL CL CL -1 20.960 7.384 10.289 +9TH C21 C21 C CH2 0 17.049 7.557 11.842 +9TH C22 C22 C CR6 0 17.827 6.528 12.613 +9TH C23 C23 C CR16 0 17.208 5.483 13.284 +9TH N21 N21 N NRD6 1 19.146 6.698 12.631 +9TH C24 C24 C CR16 0 19.867 5.786 13.292 +9TH C25 C25 C CR16 0 19.321 4.724 13.986 +9TH C26 C26 C CR6 0 17.948 4.522 13.994 +9TH C27 C27 C CR6 0 17.285 3.371 14.743 +9TH C28 C28 C CR16 0 18.030 2.331 15.332 +9TH C29 C29 C CR16 0 17.433 1.291 16.021 +9TH C30 C30 C CR16 0 15.889 3.299 14.924 +9TH C31 C31 C CR16 0 15.283 2.263 15.613 +9TH C32 C32 C CR6 0 16.056 1.253 16.164 +9TH S1 S1 S S3 0 15.310 -0.083 17.053 +9TH O1 O1 O O 0 15.887 -0.091 18.357 +9TH O2 O2 O O 0 13.893 0.025 16.928 +9TH N2 N2 N N32 0 15.735 -1.456 16.345 +9TH N3 N3 N N -1 17.935 8.289 10.940 +9TH S2 S2 S S3 0 17.860 8.093 9.329 +9TH O3 O3 O O 0 18.692 9.106 8.730 +9TH O4 O4 O O 0 18.182 6.718 9.038 +9TH C13 C13 C CR6 0 16.192 8.399 8.815 +9TH C14 C14 C CR16 0 15.680 9.680 8.909 +9TH C15 C15 C CR16 0 14.376 9.921 8.513 +9TH C16 C16 C CR16 0 13.593 8.897 8.034 +9TH C17 C17 C CR16 0 14.104 7.627 7.946 +9TH C18 C18 C CR16 0 15.405 7.365 8.338 +9TH C1 C1 C CR5 -1 19.382 10.266 13.311 +9TH C11 C11 C CH3 0 18.060 10.539 13.978 +9TH C3 C3 C CR5 0 19.834 10.778 12.051 +9TH C4 C4 C CH3 0 19.064 11.672 11.117 +9TH C5 C5 C CR5 0 21.149 10.279 11.819 +9TH C6 C6 C CH3 0 21.957 10.585 10.587 +9TH C7 C7 C CR5 0 21.524 9.466 12.938 +9TH C8 C8 C CH3 0 22.835 8.746 13.106 +9TH C9 C9 C CR5 0 20.431 9.461 13.862 +9TH C10 C10 C CH3 0 20.360 8.760 15.192 +9TH H211 H211 H H 0 16.627 8.188 12.470 +9TH H212 H212 H H 0 16.338 7.111 11.327 +9TH H23 H23 H H 0 16.278 5.417 13.242 +9TH H24 H24 H H 0 20.809 5.896 13.310 +9TH H25 H25 H H 0 19.897 4.136 14.441 +9TH H28 H28 H H 0 18.964 2.323 15.247 +9TH H29 H29 H H 0 17.961 0.611 16.391 +9TH H30 H30 H H 0 15.338 3.966 14.564 +9TH H31 H31 H H 0 14.352 2.249 15.705 +9TH H21N H21N H H 0 16.586 -1.568 16.290 +9TH H22N H22N H H 0 15.282 -1.629 15.636 +9TH H14 H14 H H 0 16.212 10.380 9.235 +9TH H15 H15 H H 0 14.025 10.791 8.572 +9TH H16 H16 H H 0 12.704 9.069 7.765 +9TH H17 H17 H H 0 13.567 6.928 7.619 +9TH H18 H18 H H 0 15.747 6.496 8.275 +9TH H11C H11C H H 0 17.718 9.726 14.384 +9TH H12C H12C H H 0 17.414 10.854 13.326 +9TH H13C H13C H H 0 18.177 11.216 14.664 +9TH H41C H41C H H 0 19.667 12.278 10.659 +9TH H42C H42C H H 0 18.420 12.198 11.616 +9TH H43C H43C H H 0 18.594 11.131 10.463 +9TH H61C H61C H H 0 22.843 10.196 10.656 +9TH H62C H62C H H 0 22.046 11.547 10.486 +9TH H63C H63C H H 0 21.509 10.222 9.805 +9TH H81C H81C H H 0 23.023 8.609 14.048 +9TH H82C H82C H H 0 23.554 9.272 12.721 +9TH H83C H83C H H 0 22.793 7.885 12.659 +9TH H101 H101 H H 0 21.024 8.055 15.236 +9TH H102 H102 H H 0 19.482 8.364 15.312 +9TH H103 H103 H H 0 20.524 9.399 15.906 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9TH CL Cl +9TH C21 C(C[6a]C[6a]N[6a])(NS)(H)2 +9TH C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|H<1>,2|C<3>} +9TH C23 C[6a](C[6a]C[6a]2)(C[6a]N[6a]C)(H){1|H<1>,3|C<3>} +9TH N21 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +9TH C24 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<4>,2|C<3>} +9TH C25 C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(H){1|H<1>,3|C<3>} +9TH C26 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<4>,1|N<2>,2|C<3>,3|H<1>} +9TH C27 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +9TH C28 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|S<4>,3|C<3>} +9TH C29 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +9TH C30 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|S<4>,3|C<3>} +9TH C31 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +9TH C32 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +9TH S1 S(C[6a]C[6a]2)(NHH)(O)2 +9TH O1 O(SC[6a]NO) +9TH O2 O(SC[6a]NO) +9TH N2 N(SC[6a]OO)(H)2 +9TH N3 N(CC[6a]HH)(SC[6a]OO) +9TH S2 S(C[6a]C[6a]2)(NC)(O)2 +9TH O3 O(SC[6a]NO) +9TH O4 O(SC[6a]NO) +9TH C13 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +9TH C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>} +9TH C15 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|S<4>} +9TH C16 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +9TH C17 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|S<4>} +9TH C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>} +9TH C1 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +9TH C11 C(C[5a]C[5a]2)(H)3 +9TH C3 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +9TH C4 C(C[5a]C[5a]2)(H)3 +9TH C5 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +9TH C6 C(C[5a]C[5a]2)(H)3 +9TH C7 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +9TH C8 C(C[5a]C[5a]2)(H)3 +9TH C9 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +9TH C10 C(C[5a]C[5a]2)(H)3 +9TH H211 H(CC[6a]HN) +9TH H212 H(CC[6a]HN) +9TH H23 H(C[6a]C[6a]2) +9TH H24 H(C[6a]C[6a]N[6a]) +9TH H25 H(C[6a]C[6a]2) +9TH H28 H(C[6a]C[6a]2) +9TH H29 H(C[6a]C[6a]2) +9TH H30 H(C[6a]C[6a]2) +9TH H31 H(C[6a]C[6a]2) +9TH H21N H(NHS) +9TH H22N H(NHS) +9TH H14 H(C[6a]C[6a]2) +9TH H15 H(C[6a]C[6a]2) +9TH H16 H(C[6a]C[6a]2) +9TH H17 H(C[6a]C[6a]2) +9TH H18 H(C[6a]C[6a]2) +9TH H11C H(CC[5a]HH) +9TH H12C H(CC[5a]HH) +9TH H13C H(CC[5a]HH) +9TH H41C H(CC[5a]HH) +9TH H42C H(CC[5a]HH) +9TH H43C H(CC[5a]HH) +9TH H61C H(CC[5a]HH) +9TH H62C H(CC[5a]HH) +9TH H63C H(CC[5a]HH) +9TH H81C H(CC[5a]HH) +9TH H82C H(CC[5a]HH) +9TH H83C H(CC[5a]HH) +9TH H101 H(CC[5a]HH) +9TH H102 H(CC[5a]HH) +9TH H103 H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +9TH CL IR SINGLE n 2.4 0.02 2.4 0.02 +9TH N21 IR SINGLE n 2.11 0.03 2.11 0.03 +9TH N3 IR SINGLE n 2.1 0.03 2.1 0.03 +9TH C1 IR SINGLE n 2.16 0.01 2.16 0.01 +9TH C3 IR SINGLE n 2.17 0.02 2.17 0.02 +9TH C5 IR SINGLE n 2.17 0.02 2.17 0.02 +9TH C7 IR SINGLE n 2.17 0.02 2.17 0.02 +9TH C9 IR SINGLE n 2.17 0.02 2.17 0.02 +9TH C21 C22 SINGLE n 1.504 0.0100 1.504 0.0100 +9TH C21 N3 SINGLE n 1.457 0.0118 1.457 0.0118 +9TH C22 C23 DOUBLE y 1.387 0.0100 1.387 0.0100 +9TH C22 N21 SINGLE y 1.341 0.0149 1.341 0.0149 +9TH C23 C26 SINGLE y 1.396 0.0100 1.396 0.0100 +9TH N21 C24 DOUBLE y 1.342 0.0109 1.342 0.0109 +9TH C24 C25 SINGLE y 1.382 0.0100 1.382 0.0100 +9TH C25 C26 DOUBLE y 1.379 0.0100 1.379 0.0100 +9TH C26 C27 SINGLE n 1.486 0.0138 1.486 0.0138 +9TH C27 C28 DOUBLE y 1.394 0.0132 1.394 0.0132 +9TH C27 C30 SINGLE y 1.394 0.0132 1.394 0.0132 +9TH C28 C29 SINGLE y 1.384 0.0100 1.384 0.0100 +9TH C29 C32 DOUBLE y 1.387 0.0100 1.387 0.0100 +9TH C30 C31 DOUBLE y 1.384 0.0100 1.384 0.0100 +9TH C31 C32 SINGLE y 1.387 0.0100 1.387 0.0100 +9TH C32 S1 SINGLE n 1.767 0.0100 1.767 0.0100 +9TH S1 O1 DOUBLE n 1.426 0.0100 1.426 0.0100 +9TH S1 O2 DOUBLE n 1.426 0.0100 1.426 0.0100 +9TH S1 N2 SINGLE n 1.602 0.0108 1.602 0.0108 +9TH N3 S2 SINGLE n 1.610 0.0196 1.610 0.0196 +9TH S2 O3 DOUBLE n 1.441 0.0100 1.441 0.0100 +9TH S2 O4 DOUBLE n 1.441 0.0100 1.441 0.0100 +9TH S2 C13 SINGLE n 1.767 0.0100 1.767 0.0100 +9TH C13 C14 DOUBLE y 1.382 0.0100 1.382 0.0100 +9TH C13 C18 SINGLE y 1.382 0.0100 1.382 0.0100 +9TH C14 C15 SINGLE y 1.384 0.0100 1.384 0.0100 +9TH C15 C16 DOUBLE y 1.376 0.0151 1.376 0.0151 +9TH C16 C17 SINGLE y 1.374 0.0137 1.374 0.0137 +9TH C17 C18 DOUBLE y 1.384 0.0100 1.384 0.0100 +9TH C1 C11 SINGLE n 1.500 0.0100 1.500 0.0100 +9TH C1 C3 SINGLE y 1.404 0.0200 1.404 0.0200 +9TH C1 C9 SINGLE y 1.404 0.0200 1.404 0.0200 +9TH C3 C4 SINGLE n 1.500 0.0100 1.500 0.0100 +9TH C3 C5 DOUBLE y 1.404 0.0200 1.404 0.0200 +9TH C5 C6 SINGLE n 1.500 0.0100 1.500 0.0100 +9TH C5 C7 SINGLE y 1.404 0.0200 1.404 0.0200 +9TH C7 C8 SINGLE n 1.500 0.0100 1.500 0.0100 +9TH C7 C9 DOUBLE y 1.404 0.0200 1.404 0.0200 +9TH C9 C10 SINGLE n 1.500 0.0100 1.500 0.0100 +9TH C21 H211 SINGLE n 1.092 0.0100 0.985 0.0100 +9TH C21 H212 SINGLE n 1.092 0.0100 0.985 0.0100 +9TH C23 H23 SINGLE n 1.085 0.0150 0.935 0.0100 +9TH C24 H24 SINGLE n 1.085 0.0150 0.949 0.0200 +9TH C25 H25 SINGLE n 1.085 0.0150 0.946 0.0200 +9TH C28 H28 SINGLE n 1.085 0.0150 0.940 0.0130 +9TH C29 H29 SINGLE n 1.085 0.0150 0.937 0.0168 +9TH C30 H30 SINGLE n 1.085 0.0150 0.940 0.0130 +9TH C31 H31 SINGLE n 1.085 0.0150 0.937 0.0168 +9TH N2 H21N SINGLE n 1.018 0.0520 0.860 0.0200 +9TH N2 H22N SINGLE n 1.018 0.0520 0.860 0.0200 +9TH C14 H14 SINGLE n 1.085 0.0150 0.937 0.0168 +9TH C15 H15 SINGLE n 1.085 0.0150 0.940 0.0185 +9TH C16 H16 SINGLE n 1.085 0.0150 0.944 0.0170 +9TH C17 H17 SINGLE n 1.085 0.0150 0.940 0.0185 +9TH C18 H18 SINGLE n 1.085 0.0150 0.937 0.0168 +9TH C11 H11C SINGLE n 1.092 0.0100 0.971 0.0135 +9TH C11 H12C SINGLE n 1.092 0.0100 0.971 0.0135 +9TH C11 H13C SINGLE n 1.092 0.0100 0.971 0.0135 +9TH C4 H41C SINGLE n 1.092 0.0100 0.971 0.0135 +9TH C4 H42C SINGLE n 1.092 0.0100 0.971 0.0135 +9TH C4 H43C SINGLE n 1.092 0.0100 0.971 0.0135 +9TH C6 H61C SINGLE n 1.092 0.0100 0.971 0.0135 +9TH C6 H62C SINGLE n 1.092 0.0100 0.971 0.0135 +9TH C6 H63C SINGLE n 1.092 0.0100 0.971 0.0135 +9TH C8 H81C SINGLE n 1.092 0.0100 0.971 0.0135 +9TH C8 H82C SINGLE n 1.092 0.0100 0.971 0.0135 +9TH C8 H83C SINGLE n 1.092 0.0100 0.971 0.0135 +9TH C10 H101 SINGLE n 1.092 0.0100 0.971 0.0135 +9TH C10 H102 SINGLE n 1.092 0.0100 0.971 0.0135 +9TH C10 H103 SINGLE n 1.092 0.0100 0.971 0.0135 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +9TH IR N21 C22 120.9210 5.0 +9TH IR N21 C24 120.9210 5.0 +9TH IR N3 C21 109.47 5.0 +9TH IR N3 S2 109.47 5.0 +9TH C22 C21 N3 110.987 3.00 +9TH C22 C21 H211 108.881 2.00 +9TH C22 C21 H212 108.881 2.00 +9TH N3 C21 H211 109.058 1.50 +9TH N3 C21 H212 109.058 1.50 +9TH H211 C21 H212 107.909 1.50 +9TH C21 C22 C23 122.019 1.50 +9TH C21 C22 N21 116.446 1.56 +9TH C23 C22 N21 121.535 1.50 +9TH C22 C23 C26 119.324 2.52 +9TH C22 C23 H23 120.459 1.50 +9TH C26 C23 H23 120.217 1.50 +9TH C22 N21 C24 118.158 1.50 +9TH N21 C24 C25 124.538 1.50 +9TH N21 C24 H24 117.512 1.50 +9TH C25 C24 H24 117.950 1.65 +9TH C24 C25 C26 119.748 1.50 +9TH C24 C25 H25 119.992 1.50 +9TH C26 C25 H25 120.261 1.50 +9TH C23 C26 C25 116.697 1.50 +9TH C23 C26 C27 121.391 1.50 +9TH C25 C26 C27 121.912 1.50 +9TH C26 C27 C28 121.130 1.50 +9TH C26 C27 C30 121.130 1.50 +9TH C28 C27 C30 117.739 1.50 +9TH C27 C28 C29 121.293 1.50 +9TH C27 C28 H28 119.431 1.50 +9TH C29 C28 H28 119.276 1.50 +9TH C28 C29 C32 119.659 1.50 +9TH C28 C29 H29 120.092 1.50 +9TH C32 C29 H29 120.242 1.50 +9TH C27 C30 C31 121.293 1.50 +9TH C27 C30 H30 119.431 1.50 +9TH C31 C30 H30 119.276 1.50 +9TH C30 C31 C32 119.659 1.50 +9TH C30 C31 H31 120.092 1.50 +9TH C32 C31 H31 120.242 1.50 +9TH C29 C32 C31 120.373 1.50 +9TH C29 C32 S1 119.814 1.50 +9TH C31 C32 S1 119.814 1.50 +9TH C32 S1 O1 107.403 1.50 +9TH C32 S1 O2 107.403 1.50 +9TH C32 S1 N2 108.409 1.50 +9TH O1 S1 O2 119.006 1.50 +9TH O1 S1 N2 107.150 1.50 +9TH O2 S1 N2 107.150 1.50 +9TH S1 N2 H21N 113.417 3.00 +9TH S1 N2 H22N 113.417 3.00 +9TH H21N N2 H22N 116.246 3.00 +9TH C21 N3 S2 118.697 2.86 +9TH N3 S2 O3 107.188 2.41 +9TH N3 S2 O4 107.188 2.41 +9TH N3 S2 C13 107.522 1.50 +9TH O3 S2 O4 117.836 2.55 +9TH O3 S2 C13 107.730 1.50 +9TH O4 S2 C13 107.730 1.50 +9TH S2 C13 C14 119.678 1.50 +9TH S2 C13 C18 119.678 1.50 +9TH C14 C13 C18 120.644 1.50 +9TH C13 C14 C15 119.143 1.50 +9TH C13 C14 H14 120.428 1.50 +9TH C15 C14 H14 120.428 1.50 +9TH C14 C15 C16 120.495 1.50 +9TH C14 C15 H15 119.651 1.50 +9TH C16 C15 H15 119.854 1.50 +9TH C15 C16 C17 120.080 1.50 +9TH C15 C16 H16 119.960 1.50 +9TH C17 C16 H16 119.960 1.50 +9TH C16 C17 C18 120.495 1.50 +9TH C16 C17 H17 119.854 1.50 +9TH C18 C17 H17 119.651 1.50 +9TH C13 C18 C17 119.143 1.50 +9TH C13 C18 H18 120.428 1.50 +9TH C17 C18 H18 120.428 1.50 +9TH C11 C1 C3 126.000 3.00 +9TH C11 C1 C9 126.000 3.00 +9TH C3 C1 C9 108.000 1.50 +9TH C1 C11 H11C 109.590 1.50 +9TH C1 C11 H12C 109.590 1.50 +9TH C1 C11 H13C 109.590 1.50 +9TH H11C C11 H12C 109.322 1.87 +9TH H11C C11 H13C 109.322 1.87 +9TH H12C C11 H13C 109.322 1.87 +9TH C1 C3 C4 126.000 3.00 +9TH C1 C3 C5 108.000 1.50 +9TH C4 C3 C5 126.000 3.00 +9TH C3 C4 H41C 109.590 1.50 +9TH C3 C4 H42C 109.590 1.50 +9TH C3 C4 H43C 109.590 1.50 +9TH H41C C4 H42C 109.322 1.87 +9TH H41C C4 H43C 109.322 1.87 +9TH H42C C4 H43C 109.322 1.87 +9TH C3 C5 C6 126.000 3.00 +9TH C3 C5 C7 108.000 1.50 +9TH C6 C5 C7 126.000 3.00 +9TH C5 C6 H61C 109.590 1.50 +9TH C5 C6 H62C 109.590 1.50 +9TH C5 C6 H63C 109.590 1.50 +9TH H61C C6 H62C 109.322 1.87 +9TH H61C C6 H63C 109.322 1.87 +9TH H62C C6 H63C 109.322 1.87 +9TH C5 C7 C8 126.000 3.00 +9TH C5 C7 C9 108.000 1.50 +9TH C8 C7 C9 126.000 3.00 +9TH C7 C8 H81C 109.590 1.50 +9TH C7 C8 H82C 109.590 1.50 +9TH C7 C8 H83C 109.590 1.50 +9TH H81C C8 H82C 109.322 1.87 +9TH H81C C8 H83C 109.322 1.87 +9TH H82C C8 H83C 109.322 1.87 +9TH C1 C9 C7 108.000 1.50 +9TH C1 C9 C10 126.000 3.00 +9TH C7 C9 C10 126.000 3.00 +9TH C9 C10 H101 109.590 1.50 +9TH C9 C10 H102 109.590 1.50 +9TH C9 C10 H103 109.590 1.50 +9TH H101 C10 H102 109.322 1.87 +9TH H101 C10 H103 109.322 1.87 +9TH H102 C10 H103 109.322 1.87 +9TH CL IR N3 86.02 2.72 +9TH CL IR N21 86.18 2.57 +9TH CL IR C1 153.81 6.49 +9TH CL IR C5 96.45 4.93 +9TH CL IR C7 101.7 8.77 +9TH CL IR C9 134.66 13.73 +9TH CL IR C3 123.15 12.94 +9TH N3 IR N21 77.8 4.41 +9TH N3 IR C1 106.86 8.01 +9TH N3 IR C5 127.74 13.36 +9TH N3 IR C7 158.59 7.2 +9TH N3 IR C9 138.99 13.72 +9TH N3 IR C3 102.09 5.66 +9TH N21 IR C1 114.48 10.7 +9TH N21 IR C5 153.03 11.54 +9TH N21 IR C7 117.65 11.26 +9TH N21 IR C9 99.96 3.75 +9TH N21 IR C3 150.0 12.73 +9TH C1 IR C5 64.94 0.79 +9TH C1 IR C7 65.06 0.7 +9TH C1 IR C9 38.88 0.55 +9TH C1 IR C3 38.93 0.58 +9TH C5 IR C7 38.76 0.6 +9TH C5 IR C9 64.7 0.65 +9TH C5 IR C3 38.45 0.63 +9TH C7 IR C9 38.58 0.72 +9TH C7 IR C3 64.78 0.68 +9TH C9 IR C3 64.85 0.76 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +9TH const_0 C28 C29 C32 S1 180.000 0.0 1 +9TH const_1 C27 C30 C31 C32 0.000 0.0 1 +9TH const_2 C30 C31 C32 S1 180.000 0.0 1 +9TH sp2_sp3_1 C29 C32 S1 O1 150.000 20.0 6 +9TH sp3_sp3_1 H21N N2 S1 O1 -60.000 10.0 3 +9TH sp2_sp3_2 C21 N3 S2 O3 120.000 20.0 6 +9TH sp2_sp3_3 C14 C13 S2 N3 30.000 20.0 6 +9TH sp2_sp3_4 S2 N3 C21 C22 120.000 20.0 6 +9TH sp2_sp3_5 C23 C22 C21 N3 -90.000 20.0 6 +9TH const_3 S2 C13 C14 C15 180.000 0.0 1 +9TH const_4 S2 C13 C18 C17 180.000 0.0 1 +9TH const_5 C13 C14 C15 C16 0.000 0.0 1 +9TH const_6 C14 C15 C16 C17 0.000 0.0 1 +9TH const_7 C15 C16 C17 C18 0.000 0.0 1 +9TH const_8 C16 C17 C18 C13 0.000 0.0 1 +9TH sp2_sp3_6 C3 C1 C11 H11C 150.000 20.0 6 +9TH const_9 C11 C1 C3 C4 0.000 0.0 1 +9TH const_10 C11 C1 C9 C10 0.000 0.0 1 +9TH const_11 C21 C22 C23 C26 180.000 0.0 1 +9TH const_12 C21 C22 N21 C24 180.000 0.0 1 +9TH sp2_sp3_7 C1 C3 C4 H41C 150.000 20.0 6 +9TH const_13 C4 C3 C5 C6 0.000 0.0 1 +9TH sp2_sp3_8 C3 C5 C6 H61C 150.000 20.0 6 +9TH const_14 C6 C5 C7 C8 0.000 0.0 1 +9TH sp2_sp3_9 C5 C7 C8 H81C 150.000 20.0 6 +9TH const_15 C8 C7 C9 C10 0.000 0.0 1 +9TH sp2_sp3_10 C1 C9 C10 H101 150.000 20.0 6 +9TH const_16 C22 C23 C26 C25 0.000 0.0 1 +9TH const_17 C25 C24 N21 C22 0.000 0.0 1 +9TH const_18 N21 C24 C25 C26 0.000 0.0 1 +9TH const_19 C24 C25 C26 C23 0.000 0.0 1 +9TH sp2_sp2_1 C23 C26 C27 C28 180.000 5.0 2 +9TH const_20 C26 C27 C30 C31 180.000 0.0 1 +9TH const_21 C26 C27 C28 C29 180.000 0.0 1 +9TH const_22 C27 C28 C29 C32 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +9TH chir_1 S1 O1 O2 N2 both +9TH chir_2 S2 O3 O4 N3 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +9TH plan-5 IR 0.060 +9TH plan-5 N21 0.060 +9TH plan-5 C22 0.060 +9TH plan-5 C24 0.060 +9TH plan-1 C26 0.020 +9TH plan-1 C27 0.020 +9TH plan-1 C28 0.020 +9TH plan-1 C29 0.020 +9TH plan-1 C30 0.020 +9TH plan-1 C31 0.020 +9TH plan-1 C32 0.020 +9TH plan-1 H28 0.020 +9TH plan-1 H29 0.020 +9TH plan-1 H30 0.020 +9TH plan-1 H31 0.020 +9TH plan-1 S1 0.020 +9TH plan-2 C13 0.020 +9TH plan-2 C14 0.020 +9TH plan-2 C15 0.020 +9TH plan-2 C16 0.020 +9TH plan-2 C17 0.020 +9TH plan-2 C18 0.020 +9TH plan-2 H14 0.020 +9TH plan-2 H15 0.020 +9TH plan-2 H16 0.020 +9TH plan-2 H17 0.020 +9TH plan-2 H18 0.020 +9TH plan-2 S2 0.020 +9TH plan-3 C1 0.020 +9TH plan-3 C10 0.020 +9TH plan-3 C11 0.020 +9TH plan-3 C3 0.020 +9TH plan-3 C4 0.020 +9TH plan-3 C5 0.020 +9TH plan-3 C6 0.020 +9TH plan-3 C7 0.020 +9TH plan-3 C8 0.020 +9TH plan-3 C9 0.020 +9TH plan-4 C21 0.020 +9TH plan-4 C22 0.020 +9TH plan-4 C23 0.020 +9TH plan-4 C24 0.020 +9TH plan-4 C25 0.020 +9TH plan-4 C26 0.020 +9TH plan-4 C27 0.020 +9TH plan-4 H23 0.020 +9TH plan-4 H24 0.020 +9TH plan-4 H25 0.020 +9TH plan-4 N21 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +9TH ring-1 C27 YES +9TH ring-1 C28 YES +9TH ring-1 C29 YES +9TH ring-1 C30 YES +9TH ring-1 C31 YES +9TH ring-1 C32 YES +9TH ring-2 C13 YES +9TH ring-2 C14 YES +9TH ring-2 C15 YES +9TH ring-2 C16 YES +9TH ring-2 C17 YES +9TH ring-2 C18 YES +9TH ring-3 C1 YES +9TH ring-3 C3 YES +9TH ring-3 C5 YES +9TH ring-3 C7 YES +9TH ring-3 C9 YES +9TH ring-4 C22 YES +9TH ring-4 C23 YES +9TH ring-4 N21 YES +9TH ring-4 C24 YES +9TH ring-4 C25 YES +9TH ring-4 C26 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9TH acedrg 311 'dictionary generator' +9TH 'acedrg_database' 12 'data source' +9TH rdkit 2019.09.1 'Chemoinformatics tool' +9TH servalcat 0.4.93 'optimization tool' +9TH metalCoord 0.1.63 'metal coordination analysis' diff --git a/9/9U1.cif b/9/9U1.cif index e7a9cd511..9d48a6934 100644 --- a/9/9U1.cif +++ b/9/9U1.cif @@ -21,22 +21,19 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -_chem_comp_atom.pdbx_model_Cartn_x_ideal -_chem_comp_atom.pdbx_model_Cartn_y_ideal -_chem_comp_atom.pdbx_model_Cartn_z_ideal -9U1 C1 C C 0 29.168 -10.407 34.674 29.168 -10.407 34.674 -9U1 C3 C C 0 30.308 -10.544 32.482 30.308 -10.544 32.482 -9U1 N2 N N 0 30.044 -10.021 33.733 30.044 -10.021 33.733 -9U1 N5 N NH2 0 31.257 -9.899 31.804 31.257 -9.899 31.804 -9U1 N6 N NH2 0 29.119 -9.702 35.827 29.119 -9.702 35.827 -9U1 N7 N NH2 0 28.329 -11.463 34.538 28.329 -11.463 34.538 -9U1 O4 O O 0 29.718 -11.533 32.014 29.718 -11.533 32.014 -9U1 H2 H H 0 31.478 -10.181 30.993 31.478 -10.181 30.993 -9U1 H3 H H 0 31.671 -9.194 32.150 31.671 -9.194 32.150 -9U1 H4 H H 0 29.655 -9.007 35.944 29.655 -9.007 35.944 -9U1 H5 H H 0 28.555 -9.926 36.470 28.555 -9.926 36.470 -9U1 H6 H H 0 28.325 -11.954 33.804 28.325 -11.954 33.804 -9U1 H1 H H 0 27.771 -11.674 35.191 27.771 -11.674 35.191 +9U1 C1 C C 0 29.168 -10.407 34.674 +9U1 C3 C C 0 30.308 -10.544 32.482 +9U1 N2 N N 0 30.044 -10.021 33.733 +9U1 N5 N NH2 0 31.257 -9.899 31.804 +9U1 N6 N NH2 0 29.119 -9.702 35.827 +9U1 N7 N NH2 0 28.329 -11.463 34.538 +9U1 O4 O O 0 29.718 -11.533 32.014 +9U1 H2 H H 0 31.478 -10.181 30.993 +9U1 H3 H H 0 31.671 -9.194 32.150 +9U1 H4 H H 0 29.655 -9.007 35.944 +9U1 H5 H H 0 28.555 -9.926 36.470 +9U1 H6 H H 0 28.325 -11.954 33.804 +9U1 H1 H H 0 27.771 -11.674 35.191 loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id diff --git a/9/9UX.cif b/9/9UX.cif new file mode 100644 index 000000000..823754a45 --- /dev/null +++ b/9/9UX.cif @@ -0,0 +1,69 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +9UX 9UX dioxo(di-mu-sulfide)dimolybdenum NON-POLYMER 4 0 . + +data_comp_9UX +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +9UX MO1 MO1 MO MO 0.00 -34.215 -32.204 2.589 +9UX MO2 MO2 MO MO 0.00 -32.751 -32.755 -0.161 +9UX O1 O1 O O -2.00 -32.516 -32.327 3.558 +9UX O2 O2 O O -2.00 -31.104 -32.928 0.339 +9UX S1 S1 S S -2.00 -34.128 -34.021 1.306 +9UX S2 S2 S S -2.00 -33.675 -30.844 0.912 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +9UX MO1 O1 DOUB 1.96 0.23 1.96 0.23 +9UX MO1 S1 SING 2.38 0.13 2.38 0.13 +9UX MO1 S2 SING 2.38 0.13 2.38 0.13 +9UX MO2 O2 DOUB 1.73 0.06 1.73 0.06 +9UX MO2 S1 SING 2.37 0.03 2.37 0.03 +9UX MO2 S2 SING 2.37 0.03 2.37 0.03 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9UX acedrg 311 'dictionary generator' +9UX 'acedrg_database' 12 'data source' +9UX rdkit 2019.09.1 'Chemoinformatics tool' +9UX metalCoord 0.1.63 'metal coordination analysis' +9UX servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +9UX O1 MO1 S1 101.54 5.0 +9UX O1 MO1 S2 101.54 5.0 +9UX S1 MO1 S2 101.53 5.0 +9UX O2 MO2 S1 108.66 1.72 +9UX O2 MO2 S2 108.66 1.72 +9UX S1 MO2 S2 84.14 2.01 diff --git a/9/9ZQ.cif b/9/9ZQ.cif new file mode 100644 index 000000000..81f33266a --- /dev/null +++ b/9/9ZQ.cif @@ -0,0 +1,788 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +9ZQ 9ZQ Ru(phen)2(dppz-11,12-Me2) NON-POLYMER 82 52 . + +data_comp_9ZQ +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +9ZQ RU RU RU RU 0.00 32.264 -6.390 -5.043 +9ZQ C37 C37 C CR16 0 28.263 -8.179 -5.287 +9ZQ C38 C38 C CR16 0 29.658 -8.051 -5.252 +9ZQ C41 C41 C CR16 0 27.502 -7.059 -5.188 +9ZQ C35 C35 C CR66 0 28.116 -5.805 -5.053 +9ZQ C36 C36 C CR66 0 29.526 -5.769 -5.026 +9ZQ C29 C29 C CR66 0 30.199 -4.495 -4.888 +9ZQ N12 N12 N NRD6 1 30.286 -6.891 -5.126 +9ZQ C34 C34 C CR16 0 27.377 -4.584 -4.944 +9ZQ C33 C33 C CR16 0 28.001 -3.403 -4.816 +9ZQ C32 C32 C CR66 0 29.428 -3.317 -4.784 +9ZQ C40 C40 C CR16 0 30.118 -2.102 -4.651 +9ZQ C31 C31 C CR16 0 31.475 -2.092 -4.628 +9ZQ C30 C30 C CR16 0 32.160 -3.310 -4.738 +9ZQ N9 N9 N NRD6 1 31.557 -4.483 -4.865 +9ZQ N1 N1 N NRD6 1 34.202 -5.788 -5.050 +9ZQ C12 C12 C CR16 0 35.074 -5.620 -4.067 +9ZQ C11 C11 C CR16 0 36.388 -5.172 -4.255 +9ZQ C9 C9 C CR16 0 36.812 -4.887 -5.526 +9ZQ N8 N8 N NRD6 1 32.237 -6.706 -3.026 +9ZQ C28 C28 C CR16 0 31.929 -5.928 -1.999 +9ZQ C27 C27 C CR16 0 31.999 -6.343 -0.662 +9ZQ C42 C42 C CR16 0 32.401 -7.611 -0.392 +9ZQ C26 C26 C CR66 0 32.640 -7.976 -2.758 +9ZQ C25 C25 C CR66 0 32.739 -8.478 -1.443 +9ZQ C24 C24 C CR16 0 33.171 -9.825 -1.232 +9ZQ C23 C23 C CR16 0 33.485 -10.624 -2.264 +9ZQ C22 C22 C CR66 0 33.401 -10.159 -3.614 +9ZQ C43 C43 C CR16 0 33.720 -10.962 -4.720 +9ZQ C21 C21 C CR16 0 33.618 -10.458 -5.976 +9ZQ C20 C20 C CR16 0 33.191 -9.133 -6.138 +9ZQ C19 C19 C CR66 0 32.979 -8.837 -3.870 +9ZQ N5 N5 N NRD6 1 32.878 -8.334 -5.129 +9ZQ N2 N2 N NRD6 1 32.416 -6.135 -7.050 +9ZQ C1 C1 C CR66 0 33.651 -5.696 -7.389 +9ZQ C10 C10 C CR66 0 34.616 -5.508 -6.308 +9ZQ C8 C8 C CR66 0 35.925 -5.050 -6.597 +9ZQ C2 C2 C CR16 0 31.539 -6.306 -8.027 +9ZQ C3 C3 C CR16 0 31.815 -6.060 -9.379 +9ZQ C4 C4 C CR16 0 33.062 -5.615 -9.727 +9ZQ C5 C5 C CR66 0 34.023 -5.419 -8.727 +9ZQ C6 C6 C CR66 0 35.373 -4.946 -9.033 +9ZQ C7 C7 C CR66 0 36.316 -4.763 -7.977 +9ZQ N4 N4 N NRD6 0 37.554 -4.335 -8.210 +9ZQ N3 N3 N NRD6 0 35.687 -4.697 -10.302 +9ZQ C15 C15 C CR66 0 36.944 -4.260 -10.552 +9ZQ C13 C13 C CR66 0 37.885 -4.078 -9.498 +9ZQ C16 C16 C CR16 0 37.345 -3.977 -11.877 +9ZQ C17 C17 C CR6 0 38.610 -3.526 -12.178 +9ZQ C18 C18 C CR6 0 39.564 -3.346 -11.112 +9ZQ C14 C14 C CR16 0 39.183 -3.620 -9.818 +9ZQ C39 C39 C CH3 0 40.972 -2.858 -11.374 +9ZQ C44 C44 C CH3 0 38.966 -3.248 -13.622 +9ZQ H1 H1 H H 0 27.863 -9.026 -5.378 +9ZQ H2 H2 H H 0 30.180 -8.831 -5.321 +9ZQ H3 H3 H H 0 26.563 -7.122 -5.210 +9ZQ H4 H4 H H 0 26.436 -4.614 -4.962 +9ZQ H5 H5 H H 0 27.492 -2.613 -4.746 +9ZQ H6 H6 H H 0 29.638 -1.297 -4.579 +9ZQ H7 H7 H H 0 31.949 -1.284 -4.540 +9ZQ H8 H8 H H 0 33.101 -3.296 -4.721 +9ZQ H9 H9 H H 0 34.793 -5.813 -3.190 +9ZQ H10 H10 H H 0 36.967 -5.070 -3.520 +9ZQ H11 H11 H H 0 37.692 -4.585 -5.671 +9ZQ H12 H12 H H 0 31.649 -5.048 -2.179 +9ZQ H13 H13 H H 0 31.770 -5.753 0.034 +9ZQ H14 H14 H H 0 32.455 -7.911 0.498 +9ZQ H15 H15 H H 0 33.235 -10.155 -0.352 +9ZQ H16 H16 H H 0 33.767 -11.508 -2.099 +9ZQ H17 H17 H H 0 34.005 -11.850 -4.588 +9ZQ H18 H18 H H 0 33.829 -10.987 -6.725 +9ZQ H19 H19 H H 0 33.122 -8.790 -7.012 +9ZQ H20 H20 H H 0 30.679 -6.612 -7.799 +9ZQ H21 H21 H H 0 31.153 -6.198 -10.033 +9ZQ H22 H22 H H 0 33.265 -5.445 -10.631 +9ZQ H23 H23 H H 0 36.718 -4.098 -12.575 +9ZQ H24 H24 H H 0 39.805 -3.499 -9.116 +9ZQ H25 H25 H H 0 41.450 -2.743 -10.535 +9ZQ H26 H26 H H 0 40.945 -2.001 -11.833 +9ZQ H27 H27 H H 0 41.448 -3.505 -11.922 +9ZQ H28 H28 H H 0 39.272 -2.329 -13.717 +9ZQ H29 H29 H H 0 38.188 -3.378 -14.192 +9ZQ H30 H30 H H 0 39.670 -3.854 -13.909 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9ZQ C37 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +9ZQ C38 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +9ZQ C41 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +9ZQ C35 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +9ZQ C36 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +9ZQ C29 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +9ZQ N12 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +9ZQ C34 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +9ZQ C33 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +9ZQ C32 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +9ZQ C40 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +9ZQ C31 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +9ZQ C30 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +9ZQ N9 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +9ZQ N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +9ZQ C12 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +9ZQ C11 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +9ZQ C9 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +9ZQ N8 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +9ZQ C28 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +9ZQ C27 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +9ZQ C42 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +9ZQ C26 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +9ZQ C25 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +9ZQ C24 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +9ZQ C23 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +9ZQ C22 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +9ZQ C43 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +9ZQ C21 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +9ZQ C20 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +9ZQ C19 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +9ZQ N5 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +9ZQ N2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +9ZQ C1 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +9ZQ C10 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +9ZQ C8 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +9ZQ C2 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +9ZQ C3 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +9ZQ C4 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +9ZQ C5 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +9ZQ C6 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +9ZQ C7 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +9ZQ N4 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +9ZQ N3 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +9ZQ C15 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>} +9ZQ C13 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>} +9ZQ C16 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(H){1|C<4>,1|N<2>,2|C<3>} +9ZQ C17 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(CH3){1|C<3>,1|H<1>,1|N<2>} +9ZQ C18 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(CH3){1|C<3>,1|H<1>,1|N<2>} +9ZQ C14 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(H){1|C<4>,1|N<2>,2|C<3>} +9ZQ C39 C(C[6a]C[6a]2)(H)3 +9ZQ C44 C(C[6a]C[6a]2)(H)3 +9ZQ H1 H(C[6a]C[6a]2) +9ZQ H2 H(C[6a]C[6a]N[6a]) +9ZQ H3 H(C[6a]C[6a,6a]C[6a]) +9ZQ H4 H(C[6a]C[6a,6a]C[6a]) +9ZQ H5 H(C[6a]C[6a,6a]C[6a]) +9ZQ H6 H(C[6a]C[6a,6a]C[6a]) +9ZQ H7 H(C[6a]C[6a]2) +9ZQ H8 H(C[6a]C[6a]N[6a]) +9ZQ H9 H(C[6a]C[6a]N[6a]) +9ZQ H10 H(C[6a]C[6a]2) +9ZQ H11 H(C[6a]C[6a,6a]C[6a]) +9ZQ H12 H(C[6a]C[6a]N[6a]) +9ZQ H13 H(C[6a]C[6a]2) +9ZQ H14 H(C[6a]C[6a,6a]C[6a]) +9ZQ H15 H(C[6a]C[6a,6a]C[6a]) +9ZQ H16 H(C[6a]C[6a,6a]C[6a]) +9ZQ H17 H(C[6a]C[6a,6a]C[6a]) +9ZQ H18 H(C[6a]C[6a]2) +9ZQ H19 H(C[6a]C[6a]N[6a]) +9ZQ H20 H(C[6a]C[6a]N[6a]) +9ZQ H21 H(C[6a]C[6a]2) +9ZQ H22 H(C[6a]C[6a,6a]C[6a]) +9ZQ H23 H(C[6a]C[6a,6a]C[6a]) +9ZQ H24 H(C[6a]C[6a,6a]C[6a]) +9ZQ H25 H(CC[6a]HH) +9ZQ H26 H(CC[6a]HH) +9ZQ H27 H(CC[6a]HH) +9ZQ H28 H(CC[6a]HH) +9ZQ H29 H(CC[6a]HH) +9ZQ H30 H(CC[6a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +9ZQ N2 RU SINGLE n 2.07 0.06 2.07 0.06 +9ZQ N5 RU SINGLE n 2.07 0.06 2.07 0.06 +9ZQ N12 RU SINGLE n 2.07 0.06 2.07 0.06 +9ZQ RU N1 SINGLE n 2.07 0.06 2.07 0.06 +9ZQ RU N9 SINGLE n 2.07 0.06 2.07 0.06 +9ZQ RU N8 SINGLE n 2.07 0.06 2.07 0.06 +9ZQ C17 C44 SINGLE n 1.507 0.0100 1.507 0.0100 +9ZQ C16 C17 DOUBLE y 1.373 0.0100 1.373 0.0100 +9ZQ C17 C18 SINGLE y 1.433 0.0100 1.433 0.0100 +9ZQ C15 C16 SINGLE y 1.415 0.0100 1.415 0.0100 +9ZQ C18 C39 SINGLE n 1.507 0.0100 1.507 0.0100 +9ZQ C18 C14 DOUBLE y 1.373 0.0100 1.373 0.0100 +9ZQ N3 C15 DOUBLE y 1.355 0.0100 1.355 0.0100 +9ZQ C15 C13 SINGLE y 1.430 0.0103 1.430 0.0103 +9ZQ C6 N3 SINGLE y 1.329 0.0100 1.329 0.0100 +9ZQ C13 C14 SINGLE y 1.415 0.0100 1.415 0.0100 +9ZQ N4 C13 DOUBLE y 1.355 0.0100 1.355 0.0100 +9ZQ C3 C4 DOUBLE y 1.369 0.0100 1.369 0.0100 +9ZQ C4 C5 SINGLE y 1.398 0.0100 1.398 0.0100 +9ZQ C2 C3 SINGLE y 1.402 0.0103 1.402 0.0103 +9ZQ C5 C6 SINGLE y 1.460 0.0100 1.460 0.0100 +9ZQ C6 C7 DOUBLE y 1.425 0.0100 1.425 0.0100 +9ZQ C1 C5 DOUBLE y 1.416 0.0200 1.416 0.0200 +9ZQ C7 N4 SINGLE y 1.329 0.0100 1.329 0.0100 +9ZQ C8 C7 SINGLE y 1.460 0.0100 1.460 0.0100 +9ZQ N2 C2 DOUBLE y 1.325 0.0104 1.325 0.0104 +9ZQ N2 C1 SINGLE y 1.352 0.0100 1.352 0.0100 +9ZQ C1 C10 SINGLE y 1.452 0.0200 1.452 0.0200 +9ZQ C10 C8 SINGLE y 1.416 0.0200 1.416 0.0200 +9ZQ C9 C8 DOUBLE y 1.398 0.0100 1.398 0.0100 +9ZQ N1 C10 DOUBLE y 1.352 0.0100 1.352 0.0100 +9ZQ C21 C20 DOUBLE y 1.402 0.0103 1.402 0.0103 +9ZQ C20 N5 SINGLE y 1.325 0.0104 1.325 0.0104 +9ZQ C43 C21 SINGLE y 1.357 0.0130 1.357 0.0130 +9ZQ C11 C9 SINGLE y 1.369 0.0100 1.369 0.0100 +9ZQ C37 C38 DOUBLE y 1.402 0.0103 1.402 0.0103 +9ZQ C37 C41 SINGLE y 1.357 0.0130 1.357 0.0130 +9ZQ C38 N12 SINGLE y 1.325 0.0104 1.325 0.0104 +9ZQ C41 C35 DOUBLE y 1.402 0.0145 1.402 0.0145 +9ZQ C19 N5 DOUBLE y 1.358 0.0123 1.358 0.0123 +9ZQ C35 C36 SINGLE y 1.411 0.0106 1.411 0.0106 +9ZQ C35 C34 SINGLE y 1.430 0.0157 1.430 0.0157 +9ZQ C36 N12 DOUBLE y 1.358 0.0123 1.358 0.0123 +9ZQ N1 C12 SINGLE y 1.325 0.0104 1.325 0.0104 +9ZQ C36 C29 SINGLE y 1.445 0.0118 1.445 0.0118 +9ZQ C34 C33 DOUBLE y 1.341 0.0158 1.341 0.0158 +9ZQ C22 C43 DOUBLE y 1.402 0.0145 1.402 0.0145 +9ZQ C29 N9 DOUBLE y 1.358 0.0123 1.358 0.0123 +9ZQ C29 C32 SINGLE y 1.411 0.0106 1.411 0.0106 +9ZQ C30 N9 SINGLE y 1.325 0.0104 1.325 0.0104 +9ZQ C33 C32 SINGLE y 1.430 0.0157 1.430 0.0157 +9ZQ C32 C40 DOUBLE y 1.402 0.0145 1.402 0.0145 +9ZQ C31 C30 DOUBLE y 1.402 0.0103 1.402 0.0103 +9ZQ C40 C31 SINGLE y 1.357 0.0130 1.357 0.0130 +9ZQ C12 C11 DOUBLE y 1.402 0.0103 1.402 0.0103 +9ZQ C22 C19 SINGLE y 1.411 0.0106 1.411 0.0106 +9ZQ C26 C19 SINGLE y 1.445 0.0118 1.445 0.0118 +9ZQ C23 C22 SINGLE y 1.430 0.0157 1.430 0.0157 +9ZQ N8 C26 DOUBLE y 1.358 0.0123 1.358 0.0123 +9ZQ N8 C28 SINGLE y 1.325 0.0104 1.325 0.0104 +9ZQ C26 C25 SINGLE y 1.411 0.0106 1.411 0.0106 +9ZQ C24 C23 DOUBLE y 1.341 0.0158 1.341 0.0158 +9ZQ C28 C27 DOUBLE y 1.402 0.0103 1.402 0.0103 +9ZQ C25 C24 SINGLE y 1.430 0.0157 1.430 0.0157 +9ZQ C42 C25 DOUBLE y 1.402 0.0145 1.402 0.0145 +9ZQ C27 C42 SINGLE y 1.357 0.0130 1.357 0.0130 +9ZQ C37 H1 SINGLE n 1.085 0.0150 0.941 0.0183 +9ZQ C38 H2 SINGLE n 1.085 0.0150 0.942 0.0200 +9ZQ C41 H3 SINGLE n 1.085 0.0150 0.941 0.0175 +9ZQ C34 H4 SINGLE n 1.085 0.0150 0.942 0.0181 +9ZQ C33 H5 SINGLE n 1.085 0.0150 0.942 0.0181 +9ZQ C40 H6 SINGLE n 1.085 0.0150 0.941 0.0175 +9ZQ C31 H7 SINGLE n 1.085 0.0150 0.941 0.0183 +9ZQ C30 H8 SINGLE n 1.085 0.0150 0.942 0.0200 +9ZQ C12 H9 SINGLE n 1.085 0.0150 0.942 0.0200 +9ZQ C11 H10 SINGLE n 1.085 0.0150 0.941 0.0183 +9ZQ C9 H11 SINGLE n 1.085 0.0150 0.943 0.0165 +9ZQ C28 H12 SINGLE n 1.085 0.0150 0.942 0.0200 +9ZQ C27 H13 SINGLE n 1.085 0.0150 0.941 0.0183 +9ZQ C42 H14 SINGLE n 1.085 0.0150 0.941 0.0175 +9ZQ C24 H15 SINGLE n 1.085 0.0150 0.942 0.0181 +9ZQ C23 H16 SINGLE n 1.085 0.0150 0.942 0.0181 +9ZQ C43 H17 SINGLE n 1.085 0.0150 0.941 0.0175 +9ZQ C21 H18 SINGLE n 1.085 0.0150 0.941 0.0183 +9ZQ C20 H19 SINGLE n 1.085 0.0150 0.942 0.0200 +9ZQ C2 H20 SINGLE n 1.085 0.0150 0.942 0.0200 +9ZQ C3 H21 SINGLE n 1.085 0.0150 0.941 0.0183 +9ZQ C4 H22 SINGLE n 1.085 0.0150 0.943 0.0165 +9ZQ C16 H23 SINGLE n 1.085 0.0150 0.946 0.0100 +9ZQ C14 H24 SINGLE n 1.085 0.0150 0.946 0.0100 +9ZQ C39 H25 SINGLE n 1.092 0.0100 0.972 0.0144 +9ZQ C39 H26 SINGLE n 1.092 0.0100 0.972 0.0144 +9ZQ C39 H27 SINGLE n 1.092 0.0100 0.972 0.0144 +9ZQ C44 H28 SINGLE n 1.092 0.0100 0.972 0.0144 +9ZQ C44 H29 SINGLE n 1.092 0.0100 0.972 0.0144 +9ZQ C44 H30 SINGLE n 1.092 0.0100 0.972 0.0144 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +9ZQ RU N2 C2 121.4075 5.0 +9ZQ RU N2 C1 121.4075 5.0 +9ZQ RU N5 C20 121.2295 5.0 +9ZQ RU N5 C19 121.2295 5.0 +9ZQ RU N12 C38 121.2295 5.0 +9ZQ RU N12 C36 121.2295 5.0 +9ZQ RU N1 C10 121.4075 5.0 +9ZQ RU N1 C12 121.4075 5.0 +9ZQ RU N9 C29 121.2295 5.0 +9ZQ RU N9 C30 121.2295 5.0 +9ZQ RU N8 C26 121.2295 5.0 +9ZQ RU N8 C28 121.2295 5.0 +9ZQ C38 C37 C41 118.847 1.50 +9ZQ C38 C37 H1 120.469 1.50 +9ZQ C41 C37 H1 120.684 1.50 +9ZQ C37 C38 N12 124.025 1.50 +9ZQ C37 C38 H2 118.192 1.50 +9ZQ N12 C38 H2 117.783 1.50 +9ZQ C37 C41 C35 119.906 1.50 +9ZQ C37 C41 H3 120.215 1.50 +9ZQ C35 C41 H3 119.879 1.50 +9ZQ C41 C35 C36 117.382 1.50 +9ZQ C41 C35 C34 122.953 1.50 +9ZQ C36 C35 C34 119.665 1.50 +9ZQ C35 C36 N12 122.294 1.50 +9ZQ C35 C36 C29 119.168 1.50 +9ZQ N12 C36 C29 118.538 1.50 +9ZQ C36 C29 N9 118.538 1.50 +9ZQ C36 C29 C32 119.168 1.50 +9ZQ N9 C29 C32 122.294 1.50 +9ZQ C38 N12 C36 117.541 1.50 +9ZQ C35 C34 C33 121.167 1.50 +9ZQ C35 C34 H4 119.198 1.50 +9ZQ C33 C34 H4 119.635 1.50 +9ZQ C34 C33 C32 121.167 1.50 +9ZQ C34 C33 H5 119.635 1.50 +9ZQ C32 C33 H5 119.198 1.50 +9ZQ C29 C32 C33 119.660 1.50 +9ZQ C29 C32 C40 117.387 1.50 +9ZQ C33 C32 C40 122.953 1.50 +9ZQ C32 C40 C31 119.906 1.50 +9ZQ C32 C40 H6 119.879 1.50 +9ZQ C31 C40 H6 120.215 1.50 +9ZQ C30 C31 C40 118.847 1.50 +9ZQ C30 C31 H7 120.469 1.50 +9ZQ C40 C31 H7 120.684 1.50 +9ZQ N9 C30 C31 124.025 1.50 +9ZQ N9 C30 H8 117.783 1.50 +9ZQ C31 C30 H8 118.192 1.50 +9ZQ C29 N9 C30 117.541 1.50 +9ZQ C10 N1 C12 117.185 1.50 +9ZQ N1 C12 C11 124.071 1.50 +9ZQ N1 C12 H9 117.760 1.50 +9ZQ C11 C12 H9 118.169 1.50 +9ZQ C9 C11 C12 118.678 1.50 +9ZQ C9 C11 H10 120.851 1.50 +9ZQ C12 C11 H10 120.472 1.50 +9ZQ C8 C9 C11 119.240 1.50 +9ZQ C8 C9 H11 120.369 1.50 +9ZQ C11 C9 H11 120.391 1.50 +9ZQ C26 N8 C28 117.541 1.50 +9ZQ N8 C28 C27 124.025 1.50 +9ZQ N8 C28 H12 117.783 1.50 +9ZQ C27 C28 H12 118.192 1.50 +9ZQ C28 C27 C42 118.847 1.50 +9ZQ C28 C27 H13 120.469 1.50 +9ZQ C42 C27 H13 120.684 1.50 +9ZQ C25 C42 C27 119.906 1.50 +9ZQ C25 C42 H14 119.879 1.50 +9ZQ C27 C42 H14 120.215 1.50 +9ZQ C19 C26 N8 118.538 1.50 +9ZQ C19 C26 C25 119.168 1.50 +9ZQ N8 C26 C25 122.294 1.50 +9ZQ C26 C25 C24 119.660 1.50 +9ZQ C26 C25 C42 117.387 1.50 +9ZQ C24 C25 C42 122.953 1.50 +9ZQ C23 C24 C25 121.167 1.50 +9ZQ C23 C24 H15 119.635 1.50 +9ZQ C25 C24 H15 119.198 1.50 +9ZQ C22 C23 C24 121.167 1.50 +9ZQ C22 C23 H16 119.198 1.50 +9ZQ C24 C23 H16 119.635 1.50 +9ZQ C43 C22 C19 117.382 1.50 +9ZQ C43 C22 C23 122.953 1.50 +9ZQ C19 C22 C23 119.665 1.50 +9ZQ C21 C43 C22 119.906 1.50 +9ZQ C21 C43 H17 120.215 1.50 +9ZQ C22 C43 H17 119.879 1.50 +9ZQ C20 C21 C43 118.847 1.50 +9ZQ C20 C21 H18 120.469 1.50 +9ZQ C43 C21 H18 120.684 1.50 +9ZQ C21 C20 N5 124.025 1.50 +9ZQ C21 C20 H19 118.192 1.50 +9ZQ N5 C20 H19 117.783 1.50 +9ZQ N5 C19 C22 122.294 1.50 +9ZQ N5 C19 C26 118.538 1.50 +9ZQ C22 C19 C26 119.168 1.50 +9ZQ C20 N5 C19 117.541 1.50 +9ZQ C2 N2 C1 117.185 1.50 +9ZQ C5 C1 N2 122.586 1.50 +9ZQ C5 C1 C10 119.954 1.50 +9ZQ N2 C1 C10 117.460 1.50 +9ZQ C1 C10 C8 119.954 1.50 +9ZQ C1 C10 N1 117.460 1.50 +9ZQ C8 C10 N1 122.586 1.50 +9ZQ C7 C8 C10 120.424 1.50 +9ZQ C7 C8 C9 121.337 1.50 +9ZQ C10 C8 C9 118.239 1.50 +9ZQ C3 C2 N2 124.071 1.50 +9ZQ C3 C2 H20 118.169 1.50 +9ZQ N2 C2 H20 117.760 1.50 +9ZQ C4 C3 C2 118.678 1.50 +9ZQ C4 C3 H21 120.851 1.50 +9ZQ C2 C3 H21 120.472 1.50 +9ZQ C3 C4 C5 119.240 1.50 +9ZQ C3 C4 H22 120.391 1.50 +9ZQ C5 C4 H22 120.369 1.50 +9ZQ C4 C5 C6 121.337 1.50 +9ZQ C4 C5 C1 118.239 1.50 +9ZQ C6 C5 C1 120.424 1.50 +9ZQ N3 C6 C5 118.567 1.50 +9ZQ N3 C6 C7 121.811 1.50 +9ZQ C5 C6 C7 119.623 1.50 +9ZQ C6 C7 N4 121.811 1.50 +9ZQ C6 C7 C8 119.623 1.50 +9ZQ N4 C7 C8 118.567 1.50 +9ZQ C13 N4 C7 116.796 1.50 +9ZQ C15 N3 C6 116.796 1.50 +9ZQ C16 C15 N3 119.645 1.50 +9ZQ C16 C15 C13 118.961 1.50 +9ZQ N3 C15 C13 121.394 1.50 +9ZQ C15 C13 C14 118.952 1.50 +9ZQ C15 C13 N4 121.394 1.50 +9ZQ C14 C13 N4 119.654 1.50 +9ZQ C17 C16 C15 121.666 1.50 +9ZQ C17 C16 H23 119.374 1.50 +9ZQ C15 C16 H23 118.960 1.63 +9ZQ C44 C17 C16 120.023 1.50 +9ZQ C44 C17 C18 120.604 1.50 +9ZQ C16 C17 C18 119.373 1.50 +9ZQ C17 C18 C39 120.604 1.50 +9ZQ C17 C18 C14 119.373 1.50 +9ZQ C39 C18 C14 120.023 1.50 +9ZQ C18 C14 C13 121.666 1.50 +9ZQ C18 C14 H24 119.374 1.50 +9ZQ C13 C14 H24 118.960 1.63 +9ZQ C18 C39 H25 109.566 1.50 +9ZQ C18 C39 H26 109.566 1.50 +9ZQ C18 C39 H27 109.566 1.50 +9ZQ H25 C39 H26 109.334 1.91 +9ZQ H25 C39 H27 109.334 1.91 +9ZQ H26 C39 H27 109.334 1.91 +9ZQ C17 C44 H28 109.566 1.50 +9ZQ C17 C44 H29 109.566 1.50 +9ZQ C17 C44 H30 109.566 1.50 +9ZQ H28 C44 H29 109.334 1.91 +9ZQ H28 C44 H30 109.334 1.91 +9ZQ H29 C44 H30 109.334 1.91 +9ZQ N2 RU N12 90.0 2.69 +9ZQ N2 RU N8 180.0 3.12 +9ZQ N2 RU N5 90.0 2.69 +9ZQ N2 RU N1 90.0 2.69 +9ZQ N2 RU N9 90.0 2.69 +9ZQ N12 RU N8 90.0 2.69 +9ZQ N12 RU N5 90.0 2.69 +9ZQ N12 RU N1 180.0 3.12 +9ZQ N12 RU N9 90.0 2.69 +9ZQ N8 RU N5 90.0 2.69 +9ZQ N8 RU N1 90.0 2.69 +9ZQ N8 RU N9 90.0 2.69 +9ZQ N5 RU N1 90.0 2.69 +9ZQ N5 RU N9 180.0 3.12 +9ZQ N1 RU N9 90.0 2.69 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +9ZQ const_0 C41 C37 C38 N12 0.000 0.0 1 +9ZQ const_1 C38 C37 C41 C35 0.000 0.0 1 +9ZQ const_2 C30 C31 C40 C32 0.000 0.0 1 +9ZQ const_3 N9 C30 C31 C40 0.000 0.0 1 +9ZQ const_4 C31 C30 N9 C29 0.000 0.0 1 +9ZQ const_5 C11 C12 N1 C10 0.000 0.0 1 +9ZQ const_6 C1 C10 N1 C12 180.000 0.0 1 +9ZQ const_7 C9 C11 C12 N1 0.000 0.0 1 +9ZQ const_8 C12 C11 C9 C8 0.000 0.0 1 +9ZQ const_9 C7 C8 C9 C11 180.000 0.0 1 +9ZQ const_10 C27 C28 N8 C26 0.000 0.0 1 +9ZQ const_11 C19 C26 N8 C28 180.000 0.0 1 +9ZQ const_12 C42 C27 C28 N8 0.000 0.0 1 +9ZQ const_13 C37 C38 N12 C36 0.000 0.0 1 +9ZQ const_14 C28 C27 C42 C25 0.000 0.0 1 +9ZQ const_15 C26 C25 C42 C27 0.000 0.0 1 +9ZQ const_16 C24 C25 C26 C19 0.000 0.0 1 +9ZQ const_17 N5 C19 C26 N8 0.000 0.0 1 +9ZQ const_18 C23 C24 C25 C26 0.000 0.0 1 +9ZQ const_19 C22 C23 C24 C25 0.000 0.0 1 +9ZQ const_20 C43 C22 C23 C24 180.000 0.0 1 +9ZQ const_21 C19 C22 C43 C21 0.000 0.0 1 +9ZQ const_22 N5 C19 C22 C43 0.000 0.0 1 +9ZQ const_23 C20 C21 C43 C22 0.000 0.0 1 +9ZQ const_24 N5 C20 C21 C43 0.000 0.0 1 +9ZQ const_25 C21 C20 N5 C19 0.000 0.0 1 +9ZQ const_26 C36 C35 C41 C37 0.000 0.0 1 +9ZQ const_27 C22 C19 N5 C20 0.000 0.0 1 +9ZQ const_28 C5 C1 N2 C2 0.000 0.0 1 +9ZQ const_29 C3 C2 N2 C1 0.000 0.0 1 +9ZQ const_30 C5 C1 C10 C8 0.000 0.0 1 +9ZQ const_31 N2 C1 C5 C4 0.000 0.0 1 +9ZQ const_32 C1 C10 C8 C7 0.000 0.0 1 +9ZQ const_33 C6 C7 C8 C10 0.000 0.0 1 +9ZQ const_34 N2 C2 C3 C4 0.000 0.0 1 +9ZQ const_35 C2 C3 C4 C5 0.000 0.0 1 +9ZQ const_36 C3 C4 C5 C6 180.000 0.0 1 +9ZQ const_37 C4 C5 C6 N3 0.000 0.0 1 +9ZQ const_38 C41 C35 C36 N12 0.000 0.0 1 +9ZQ const_39 C33 C34 C35 C41 180.000 0.0 1 +9ZQ const_40 N3 C6 C7 N4 0.000 0.0 1 +9ZQ const_41 C5 C6 N3 C15 180.000 0.0 1 +9ZQ const_42 C6 C7 N4 C13 0.000 0.0 1 +9ZQ const_43 C15 C13 N4 C7 0.000 0.0 1 +9ZQ const_44 C16 C15 N3 C6 180.000 0.0 1 +9ZQ const_45 C14 C13 C15 C16 0.000 0.0 1 +9ZQ const_46 N3 C15 C16 C17 180.000 0.0 1 +9ZQ const_47 C15 C13 C14 C18 0.000 0.0 1 +9ZQ const_48 C15 C16 C17 C44 180.000 0.0 1 +9ZQ const_49 C44 C17 C18 C39 0.000 0.0 1 +9ZQ sp2_sp3_1 C16 C17 C44 H28 150.000 20.0 6 +9ZQ const_50 C13 C14 C18 C39 180.000 0.0 1 +9ZQ sp2_sp3_2 C17 C18 C39 H25 150.000 20.0 6 +9ZQ const_51 N9 C29 C36 C35 180.000 0.0 1 +9ZQ const_52 C35 C36 N12 C38 0.000 0.0 1 +9ZQ const_53 C36 C29 N9 C30 180.000 0.0 1 +9ZQ const_54 C36 C29 C32 C33 0.000 0.0 1 +9ZQ const_55 C32 C33 C34 C35 0.000 0.0 1 +9ZQ const_56 C29 C32 C33 C34 0.000 0.0 1 +9ZQ const_57 C29 C32 C40 C31 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +9ZQ plan-12 RU 0.060 +9ZQ plan-12 N2 0.060 +9ZQ plan-12 C2 0.060 +9ZQ plan-12 C1 0.060 +9ZQ plan-13 RU 0.060 +9ZQ plan-13 N5 0.060 +9ZQ plan-13 C20 0.060 +9ZQ plan-13 C19 0.060 +9ZQ plan-14 RU 0.060 +9ZQ plan-14 N12 0.060 +9ZQ plan-14 C38 0.060 +9ZQ plan-14 C36 0.060 +9ZQ plan-15 RU 0.060 +9ZQ plan-15 N1 0.060 +9ZQ plan-15 C10 0.060 +9ZQ plan-15 C12 0.060 +9ZQ plan-16 RU 0.060 +9ZQ plan-16 N9 0.060 +9ZQ plan-16 C29 0.060 +9ZQ plan-16 C30 0.060 +9ZQ plan-17 RU 0.060 +9ZQ plan-17 N8 0.060 +9ZQ plan-17 C26 0.060 +9ZQ plan-17 C28 0.060 +9ZQ plan-1 C29 0.020 +9ZQ plan-1 C34 0.020 +9ZQ plan-1 C35 0.020 +9ZQ plan-1 C36 0.020 +9ZQ plan-1 C37 0.020 +9ZQ plan-1 C38 0.020 +9ZQ plan-1 C41 0.020 +9ZQ plan-1 H1 0.020 +9ZQ plan-1 H2 0.020 +9ZQ plan-1 H3 0.020 +9ZQ plan-1 N12 0.020 +9ZQ plan-2 C29 0.020 +9ZQ plan-2 C30 0.020 +9ZQ plan-2 C31 0.020 +9ZQ plan-2 C32 0.020 +9ZQ plan-2 C33 0.020 +9ZQ plan-2 C36 0.020 +9ZQ plan-2 C40 0.020 +9ZQ plan-2 H6 0.020 +9ZQ plan-2 H7 0.020 +9ZQ plan-2 H8 0.020 +9ZQ plan-2 N9 0.020 +9ZQ plan-3 C1 0.020 +9ZQ plan-3 C10 0.020 +9ZQ plan-3 C11 0.020 +9ZQ plan-3 C12 0.020 +9ZQ plan-3 C7 0.020 +9ZQ plan-3 C8 0.020 +9ZQ plan-3 C9 0.020 +9ZQ plan-3 H10 0.020 +9ZQ plan-3 H11 0.020 +9ZQ plan-3 H9 0.020 +9ZQ plan-3 N1 0.020 +9ZQ plan-4 C19 0.020 +9ZQ plan-4 C24 0.020 +9ZQ plan-4 C25 0.020 +9ZQ plan-4 C26 0.020 +9ZQ plan-4 C27 0.020 +9ZQ plan-4 C28 0.020 +9ZQ plan-4 C42 0.020 +9ZQ plan-4 H12 0.020 +9ZQ plan-4 H13 0.020 +9ZQ plan-4 H14 0.020 +9ZQ plan-4 N8 0.020 +9ZQ plan-5 C19 0.020 +9ZQ plan-5 C22 0.020 +9ZQ plan-5 C23 0.020 +9ZQ plan-5 C24 0.020 +9ZQ plan-5 C25 0.020 +9ZQ plan-5 C26 0.020 +9ZQ plan-5 C42 0.020 +9ZQ plan-5 C43 0.020 +9ZQ plan-5 H15 0.020 +9ZQ plan-5 H16 0.020 +9ZQ plan-5 N5 0.020 +9ZQ plan-5 N8 0.020 +9ZQ plan-6 C19 0.020 +9ZQ plan-6 C20 0.020 +9ZQ plan-6 C21 0.020 +9ZQ plan-6 C22 0.020 +9ZQ plan-6 C23 0.020 +9ZQ plan-6 C26 0.020 +9ZQ plan-6 C43 0.020 +9ZQ plan-6 H17 0.020 +9ZQ plan-6 H18 0.020 +9ZQ plan-6 H19 0.020 +9ZQ plan-6 N5 0.020 +9ZQ plan-7 C1 0.020 +9ZQ plan-7 C10 0.020 +9ZQ plan-7 C2 0.020 +9ZQ plan-7 C3 0.020 +9ZQ plan-7 C4 0.020 +9ZQ plan-7 C5 0.020 +9ZQ plan-7 C6 0.020 +9ZQ plan-7 H20 0.020 +9ZQ plan-7 H21 0.020 +9ZQ plan-7 H22 0.020 +9ZQ plan-7 N2 0.020 +9ZQ plan-8 C1 0.020 +9ZQ plan-8 C10 0.020 +9ZQ plan-8 C4 0.020 +9ZQ plan-8 C5 0.020 +9ZQ plan-8 C6 0.020 +9ZQ plan-8 C7 0.020 +9ZQ plan-8 C8 0.020 +9ZQ plan-8 C9 0.020 +9ZQ plan-8 N1 0.020 +9ZQ plan-8 N2 0.020 +9ZQ plan-8 N3 0.020 +9ZQ plan-8 N4 0.020 +9ZQ plan-9 C29 0.020 +9ZQ plan-9 C32 0.020 +9ZQ plan-9 C33 0.020 +9ZQ plan-9 C34 0.020 +9ZQ plan-9 C35 0.020 +9ZQ plan-9 C36 0.020 +9ZQ plan-9 C40 0.020 +9ZQ plan-9 C41 0.020 +9ZQ plan-9 H4 0.020 +9ZQ plan-9 H5 0.020 +9ZQ plan-9 N12 0.020 +9ZQ plan-9 N9 0.020 +9ZQ plan-10 C13 0.020 +9ZQ plan-10 C14 0.020 +9ZQ plan-10 C15 0.020 +9ZQ plan-10 C16 0.020 +9ZQ plan-10 C5 0.020 +9ZQ plan-10 C6 0.020 +9ZQ plan-10 C7 0.020 +9ZQ plan-10 C8 0.020 +9ZQ plan-10 N3 0.020 +9ZQ plan-10 N4 0.020 +9ZQ plan-11 C13 0.020 +9ZQ plan-11 C14 0.020 +9ZQ plan-11 C15 0.020 +9ZQ plan-11 C16 0.020 +9ZQ plan-11 C17 0.020 +9ZQ plan-11 C18 0.020 +9ZQ plan-11 C39 0.020 +9ZQ plan-11 C44 0.020 +9ZQ plan-11 H23 0.020 +9ZQ plan-11 H24 0.020 +9ZQ plan-11 N3 0.020 +9ZQ plan-11 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +9ZQ ring-1 C37 YES +9ZQ ring-1 C38 YES +9ZQ ring-1 C41 YES +9ZQ ring-1 C35 YES +9ZQ ring-1 C36 YES +9ZQ ring-1 N12 YES +9ZQ ring-2 C29 YES +9ZQ ring-2 C32 YES +9ZQ ring-2 C40 YES +9ZQ ring-2 C31 YES +9ZQ ring-2 C30 YES +9ZQ ring-2 N9 YES +9ZQ ring-3 N1 YES +9ZQ ring-3 C12 YES +9ZQ ring-3 C11 YES +9ZQ ring-3 C9 YES +9ZQ ring-3 C10 YES +9ZQ ring-3 C8 YES +9ZQ ring-4 N8 YES +9ZQ ring-4 C28 YES +9ZQ ring-4 C27 YES +9ZQ ring-4 C42 YES +9ZQ ring-4 C26 YES +9ZQ ring-4 C25 YES +9ZQ ring-5 C26 YES +9ZQ ring-5 C25 YES +9ZQ ring-5 C24 YES +9ZQ ring-5 C23 YES +9ZQ ring-5 C22 YES +9ZQ ring-5 C19 YES +9ZQ ring-6 C22 YES +9ZQ ring-6 C43 YES +9ZQ ring-6 C21 YES +9ZQ ring-6 C20 YES +9ZQ ring-6 C19 YES +9ZQ ring-6 N5 YES +9ZQ ring-7 N2 YES +9ZQ ring-7 C1 YES +9ZQ ring-7 C2 YES +9ZQ ring-7 C3 YES +9ZQ ring-7 C4 YES +9ZQ ring-7 C5 YES +9ZQ ring-8 C1 YES +9ZQ ring-8 C10 YES +9ZQ ring-8 C8 YES +9ZQ ring-8 C5 YES +9ZQ ring-8 C6 YES +9ZQ ring-8 C7 YES +9ZQ ring-9 C35 YES +9ZQ ring-9 C36 YES +9ZQ ring-9 C29 YES +9ZQ ring-9 C34 YES +9ZQ ring-9 C33 YES +9ZQ ring-9 C32 YES +9ZQ ring-10 C6 YES +9ZQ ring-10 C7 YES +9ZQ ring-10 N4 YES +9ZQ ring-10 N3 YES +9ZQ ring-10 C15 YES +9ZQ ring-10 C13 YES +9ZQ ring-11 C15 YES +9ZQ ring-11 C13 YES +9ZQ ring-11 C16 YES +9ZQ ring-11 C17 YES +9ZQ ring-11 C18 YES +9ZQ ring-11 C14 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9ZQ acedrg 311 'dictionary generator' +9ZQ 'acedrg_database' 12 'data source' +9ZQ rdkit 2019.09.1 'Chemoinformatics tool' +9ZQ servalcat 0.4.93 'optimization tool' +9ZQ metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/A1ADT.cif b/a/A1ADT.cif new file mode 100644 index 000000000..1558e6375 --- /dev/null +++ b/a/A1ADT.cif @@ -0,0 +1,636 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +A1ADT A1ADT . NON-POLYMER 74 43 . + +data_comp_A1ADT +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +A1ADT FE FE FE FE 2.00 3.596 50.867 38.489 +A1ADT NB NB N NRD5 1 2.998 48.888 38.815 +A1ADT ND ND N NRD5 1 4.300 52.821 38.205 +A1ADT C1A C1A C CR5 0 3.308 52.514 41.117 +A1ADT C1B C1B C CR5 0 2.643 48.329 39.998 +A1ADT C1C C1C C CR5 0 3.835 49.235 35.847 +A1ADT C1D C1D C CR5 0 4.958 53.296 37.106 +A1ADT C2A C2A C CR5 0 3.016 52.388 42.460 +A1ADT C2B C2B C CR5 0 2.303 46.990 39.800 +A1ADT C2C C2C C CR5 0 4.222 49.328 34.511 +A1ADT C2D C2D C CT 0 5.507 54.713 37.356 +A1ADT C3A C3A C CR5 0 2.713 51.074 42.688 +A1ADT C3B C3B C CR5 0 2.445 46.711 38.412 +A1ADT C3C C3C C CR5 0 4.822 50.605 34.321 +A1ADT C3D C3D C CT 0 4.456 55.193 38.433 +A1ADT C4A C4A C CR5 0 2.833 50.410 41.487 +A1ADT C4B C4B C CR5 0 2.920 47.894 37.847 +A1ADT C4C C4C C CR5 0 4.705 51.243 35.555 +A1ADT C4D C4D C CR5 0 4.143 53.850 39.085 +A1ADT CAA CAA C CH2 0 3.021 53.502 43.477 +A1ADT CAB CAB C C1 0 2.263 45.438 37.655 +A1ADT CAC CAC C C1 0 5.394 51.245 33.101 +A1ADT CAD CAD C CH2 0 3.211 55.937 37.980 +A1ADT CBA CBA C CH2 0 1.681 54.216 43.636 +A1ADT CBB CBB C C2 0 1.630 44.310 37.897 +A1ADT CBC CBC C C2 0 5.375 50.961 31.816 +A1ADT CBD CBD C CH2 0 3.534 57.403 38.217 +A1ADT CGA CGA C C 0 1.649 55.262 44.747 +A1ADT CGD CGD C CR5 0 4.579 57.369 39.288 +A1ADT CHA CHA C C1 0 3.698 53.701 40.397 +A1ADT CHB CHB C C1 0 2.611 49.047 41.211 +A1ADT CHC CHC C C1 0 3.208 48.145 36.479 +A1ADT CHD CHD C C1 0 5.146 52.575 35.929 +A1ADT CMA CMA C CH3 0 2.316 50.492 44.020 +A1ADT CMB CMB C CH3 0 1.847 46.020 40.856 +A1ADT CMC CMC C CH3 0 4.100 48.247 33.472 +A1ADT CMD CMD C CH3 0 6.958 54.621 37.823 +A1ADT NA NA N NRD5 -1 3.204 51.297 40.528 +A1ADT NC NC N NRD5 -1 4.110 50.396 36.483 +A1ADT O1A O1A O OC -1 1.186 54.924 45.856 +A1ADT O1D O1D O O 0 5.073 56.109 39.410 +A1ADT O2A O2A O O 0 2.086 56.403 44.490 +A1ADT O2D O2D O O 0 4.978 58.262 39.987 +A1ADT OND OND O OH1 0 5.491 55.554 36.194 +A1ADT H1 H1 H H 0 3.699 54.167 43.224 +A1ADT H2 H2 H H 0 3.297 53.152 44.352 +A1ADT H3 H3 H H 0 2.717 45.399 36.827 +A1ADT H4 H4 H H 0 5.907 52.020 33.262 +A1ADT H5 H5 H H 0 3.026 55.770 37.036 +A1ADT H31 H31 H H 0 2.434 55.667 38.506 +A1ADT H6 H6 H H 0 0.984 53.544 43.818 +A1ADT H7 H7 H H 0 1.453 54.656 42.785 +A1ADT H8 H8 H H 0 1.684 43.601 37.278 +A1ADT H9 H9 H H 0 1.099 44.218 38.670 +A1ADT H10 H10 H H 0 5.852 51.505 31.211 +A1ADT H11 H11 H H 0 4.866 50.238 31.493 +A1ADT H12 H12 H H 0 2.740 57.894 38.519 +A1ADT H32 H32 H H 0 3.881 57.824 37.403 +A1ADT H13 H13 H H 0 3.621 54.507 40.881 +A1ADT H14 H14 H H 0 2.418 48.522 41.972 +A1ADT H15 H15 H H 0 2.875 47.486 35.888 +A1ADT H16 H16 H H 0 5.655 53.010 35.266 +A1ADT H17 H17 H H 0 2.895 50.837 44.718 +A1ADT H18 H18 H H 0 2.395 49.526 44.004 +A1ADT H19 H19 H H 0 1.397 50.734 44.219 +A1ADT H20 H20 H H 0 2.247 46.245 41.711 +A1ADT H21 H21 H H 0 2.118 45.121 40.616 +A1ADT H22 H22 H H 0 0.880 46.055 40.934 +A1ADT H23 H23 H H 0 4.110 47.374 33.895 +A1ADT H24 H24 H H 0 4.847 48.301 32.854 +A1ADT H25 H25 H H 0 3.269 48.358 32.982 +A1ADT H26 H26 H H 0 7.007 54.079 38.632 +A1ADT H27 H27 H H 0 7.297 55.515 38.008 +A1ADT H28 H28 H H 0 7.497 54.208 37.123 +A1ADT H30 H30 H H 0 5.979 55.288 35.570 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +A1ADT NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +A1ADT ND N[5](C[5]C[5,5]C)(C[5]C[5]C){2|C<4>,2|O<2>} +A1ADT C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +A1ADT C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +A1ADT C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +A1ADT C1D C[5](C[5]C[5,5]CO)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|O<2>} +A1ADT C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +A1ADT C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +A1ADT C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +A1ADT C2D C[5](C[5,5]C[5]2O[5])(C[5]N[5]C)(CH3)(OH){1|C<4>,2|C<3>,2|H<1>} +A1ADT C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +A1ADT C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +A1ADT C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +A1ADT C3D C[5,5](C[5]C[5]CO)(C[5]C[5]HH)(C[5]N[5]C)(O[5]C[5]){1|C<3>,1|O<1>,2|H<1>} +A1ADT C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +A1ADT C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +A1ADT C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +A1ADT C4D C[5](C[5,5]C[5]2O[5])(N[5]C[5])(CC[5a]H){1|O<2>,2|C<3>,2|C<4>,2|H<1>} +A1ADT CAA C(C[5a]C[5a]2)(CCHH)(H)2 +A1ADT CAB C(C[5a]C[5a]2)(CHH)(H) +A1ADT CAC C(C[5a]C[5a]2)(CHH)(H) +A1ADT CAD C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(H)2{1|C<4>,1|N<2>,1|O<1>,1|O<2>,2|C<3>} +A1ADT CBA C(CC[5a]HH)(COO)(H)2 +A1ADT CBB C(CC[5a]H)(H)2 +A1ADT CBC C(CC[5a]H)(H)2 +A1ADT CBD C[5](C[5]C[5,5]HH)(C[5]O[5]O)(H)2{1|C<3>,1|C<4>} +A1ADT CGA C(CCHH)(O)2 +A1ADT CGD C[5](C[5]C[5]HH)(O[5]C[5,5])(O){1|C<3>,1|C<4>,2|H<1>} +A1ADT CHA C(C[5a]C[5a]N[5a])(C[5]C[5,5]N[5])(H) +A1ADT CHB C(C[5a]C[5a]N[5a])2(H) +A1ADT CHC C(C[5a]C[5a]N[5a])2(H) +A1ADT CHD C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +A1ADT CMA C(C[5a]C[5a]2)(H)3 +A1ADT CMB C(C[5a]C[5a]2)(H)3 +A1ADT CMC C(C[5a]C[5a]2)(H)3 +A1ADT CMD C(C[5]C[5,5]C[5]O)(H)3 +A1ADT NA N[5a](C[5a]C[5a]C)2{2|C<4>} +A1ADT NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +A1ADT O1A O(CCO) +A1ADT O1D O[5](C[5,5]C[5]3)(C[5]C[5]O){1|C<4>,1|N<2>,1|O<2>,2|C<3>,4|H<1>} +A1ADT O2A O(CCO) +A1ADT O2D O(C[5]C[5]O[5]) +A1ADT OND O(C[5]C[5,5]C[5]C)(H) +A1ADT H1 H(CC[5a]CH) +A1ADT H2 H(CC[5a]CH) +A1ADT H3 H(CC[5a]C) +A1ADT H4 H(CC[5a]C) +A1ADT H5 H(C[5]C[5,5]C[5]H) +A1ADT H31 H(C[5]C[5,5]C[5]H) +A1ADT H6 H(CCCH) +A1ADT H7 H(CCCH) +A1ADT H8 H(CCH) +A1ADT H9 H(CCH) +A1ADT H10 H(CCH) +A1ADT H11 H(CCH) +A1ADT H12 H(C[5]C[5]2H) +A1ADT H32 H(C[5]C[5]2H) +A1ADT H13 H(CC[5a]C[5]) +A1ADT H14 H(CC[5a]2) +A1ADT H15 H(CC[5a]2) +A1ADT H16 H(CC[5a]C[5]) +A1ADT H17 H(CC[5a]HH) +A1ADT H18 H(CC[5a]HH) +A1ADT H19 H(CC[5a]HH) +A1ADT H20 H(CC[5a]HH) +A1ADT H21 H(CC[5a]HH) +A1ADT H22 H(CC[5a]HH) +A1ADT H23 H(CC[5a]HH) +A1ADT H24 H(CC[5a]HH) +A1ADT H25 H(CC[5a]HH) +A1ADT H26 H(CC[5]HH) +A1ADT H27 H(CC[5]HH) +A1ADT H28 H(CC[5]HH) +A1ADT H30 H(OC[5]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +A1ADT NC FE SINGLE n 2.04 0.09 2.04 0.09 +A1ADT ND FE SINGLE n 2.04 0.09 2.04 0.09 +A1ADT FE NB SINGLE n 2.04 0.09 2.04 0.09 +A1ADT FE NA SINGLE n 2.04 0.09 2.04 0.09 +A1ADT CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +A1ADT C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +A1ADT C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +A1ADT C2C C3C DOUBLE y 1.401 0.0200 1.401 0.0200 +A1ADT C3C C4C SINGLE y 1.388 0.0111 1.388 0.0111 +A1ADT C1C C2C SINGLE y 1.379 0.0175 1.379 0.0175 +A1ADT C4C CHD DOUBLE n 1.440 0.0200 1.440 0.0200 +A1ADT C4C NC SINGLE y 1.388 0.0142 1.388 0.0142 +A1ADT C1C CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +A1ADT C1C NC SINGLE y 1.350 0.0200 1.350 0.0200 +A1ADT C1D CHD SINGLE n 1.385 0.0200 1.385 0.0200 +A1ADT C2D OND SINGLE n 1.422 0.0158 1.422 0.0158 +A1ADT C4B CHC SINGLE n 1.407 0.0200 1.407 0.0200 +A1ADT C1D C2D SINGLE n 1.522 0.0199 1.522 0.0199 +A1ADT ND C1D DOUBLE n 1.357 0.0200 1.357 0.0200 +A1ADT C2D CMD SINGLE n 1.520 0.0103 1.520 0.0103 +A1ADT C2D C3D SINGLE n 1.554 0.0200 1.554 0.0200 +A1ADT CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +A1ADT C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +A1ADT C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +A1ADT NB C4B DOUBLE y 1.388 0.0142 1.388 0.0142 +A1ADT CAD CBD SINGLE n 1.520 0.0111 1.520 0.0111 +A1ADT C3D CAD SINGLE n 1.514 0.0100 1.514 0.0100 +A1ADT ND C4D SINGLE n 1.357 0.0200 1.357 0.0200 +A1ADT CBD CGD SINGLE n 1.498 0.0109 1.498 0.0109 +A1ADT C3D C4D SINGLE n 1.520 0.0111 1.520 0.0111 +A1ADT C3D O1D SINGLE n 1.462 0.0200 1.462 0.0200 +A1ADT C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 +A1ADT NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +A1ADT C4D CHA DOUBLE n 1.385 0.0200 1.385 0.0200 +A1ADT CGD O1D SINGLE n 1.358 0.0100 1.358 0.0100 +A1ADT CGD O2D DOUBLE n 1.203 0.0100 1.203 0.0100 +A1ADT C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +A1ADT C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +A1ADT C1B CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +A1ADT C1A CHA SINGLE n 1.435 0.0190 1.435 0.0190 +A1ADT C1A NA SINGLE y 1.350 0.0200 1.350 0.0200 +A1ADT C4A NA SINGLE y 1.350 0.0200 1.350 0.0200 +A1ADT C1A C2A DOUBLE y 1.374 0.0147 1.374 0.0147 +A1ADT C4A CHB SINGLE n 1.393 0.0200 1.393 0.0200 +A1ADT C3A C4A DOUBLE y 1.361 0.0165 1.361 0.0165 +A1ADT C2A C3A SINGLE y 1.361 0.0149 1.361 0.0149 +A1ADT C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +A1ADT C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +A1ADT CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +A1ADT CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +A1ADT CGA O2A DOUBLE n 1.249 0.0161 1.249 0.0161 +A1ADT CGA O1A SINGLE n 1.249 0.0161 1.249 0.0161 +A1ADT CAA H1 SINGLE n 1.092 0.0100 0.983 0.0149 +A1ADT CAA H2 SINGLE n 1.092 0.0100 0.983 0.0149 +A1ADT CAB H3 SINGLE n 1.085 0.0150 0.945 0.0100 +A1ADT CAC H4 SINGLE n 1.085 0.0150 0.945 0.0100 +A1ADT CAD H5 SINGLE n 1.092 0.0100 0.976 0.0107 +A1ADT CAD H31 SINGLE n 1.092 0.0100 0.976 0.0107 +A1ADT CBA H6 SINGLE n 1.092 0.0100 0.985 0.0125 +A1ADT CBA H7 SINGLE n 1.092 0.0100 0.985 0.0125 +A1ADT CBB H8 SINGLE n 1.085 0.0150 0.943 0.0100 +A1ADT CBB H9 SINGLE n 1.085 0.0150 0.943 0.0100 +A1ADT CBC H10 SINGLE n 1.085 0.0150 0.943 0.0100 +A1ADT CBC H11 SINGLE n 1.085 0.0150 0.943 0.0100 +A1ADT CBD H12 SINGLE n 1.092 0.0100 0.981 0.0103 +A1ADT CBD H32 SINGLE n 1.092 0.0100 0.981 0.0103 +A1ADT CHA H13 SINGLE n 1.085 0.0150 0.944 0.0100 +A1ADT CHB H14 SINGLE n 1.085 0.0150 0.948 0.0107 +A1ADT CHC H15 SINGLE n 1.085 0.0150 0.948 0.0107 +A1ADT CHD H16 SINGLE n 1.085 0.0150 0.944 0.0100 +A1ADT CMA H17 SINGLE n 1.092 0.0100 0.971 0.0135 +A1ADT CMA H18 SINGLE n 1.092 0.0100 0.971 0.0135 +A1ADT CMA H19 SINGLE n 1.092 0.0100 0.971 0.0135 +A1ADT CMB H20 SINGLE n 1.092 0.0100 0.971 0.0135 +A1ADT CMB H21 SINGLE n 1.092 0.0100 0.971 0.0135 +A1ADT CMB H22 SINGLE n 1.092 0.0100 0.971 0.0135 +A1ADT CMC H23 SINGLE n 1.092 0.0100 0.971 0.0135 +A1ADT CMC H24 SINGLE n 1.092 0.0100 0.971 0.0135 +A1ADT CMC H25 SINGLE n 1.092 0.0100 0.971 0.0135 +A1ADT CMD H26 SINGLE n 1.092 0.0100 0.975 0.0120 +A1ADT CMD H27 SINGLE n 1.092 0.0100 0.975 0.0120 +A1ADT CMD H28 SINGLE n 1.092 0.0100 0.975 0.0120 +A1ADT OND H30 SINGLE n 0.972 0.0180 0.833 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +A1ADT FE NC C4C 127.1020 5.0 +A1ADT FE NC C1C 127.1020 5.0 +A1ADT FE ND C1D 125.6290 5.0 +A1ADT FE ND C4D 125.6290 5.0 +A1ADT FE NB C4B 127.1020 5.0 +A1ADT FE NB C1B 127.1020 5.0 +A1ADT FE NA C1A 127.3755 5.0 +A1ADT FE NA C4A 127.3755 5.0 +A1ADT C4B NB C1B 105.796 3.00 +A1ADT C1D ND C4D 108.742 1.50 +A1ADT CHA C1A NA 122.751 3.00 +A1ADT CHA C1A C2A 128.506 3.00 +A1ADT NA C1A C2A 108.743 1.50 +A1ADT NB C1B C2B 109.291 1.50 +A1ADT NB C1B CHB 122.477 3.00 +A1ADT C2B C1B CHB 128.232 3.00 +A1ADT C2C C1C CHC 128.232 3.00 +A1ADT C2C C1C NC 109.291 1.50 +A1ADT CHC C1C NC 122.477 3.00 +A1ADT CHD C1D C2D 124.431 3.00 +A1ADT CHD C1D ND 123.366 2.02 +A1ADT C2D C1D ND 112.202 2.95 +A1ADT C1A C2A C3A 108.632 3.00 +A1ADT C1A C2A CAA 125.377 3.00 +A1ADT C3A C2A CAA 125.990 1.50 +A1ADT C3B C2B C1B 108.186 3.00 +A1ADT C3B C2B CMB 125.036 3.00 +A1ADT C1B C2B CMB 126.778 1.50 +A1ADT CMC C2C C3C 125.036 3.00 +A1ADT CMC C2C C1C 126.778 1.50 +A1ADT C3C C2C C1C 108.186 3.00 +A1ADT OND C2D C1D 110.251 3.00 +A1ADT OND C2D CMD 109.876 3.00 +A1ADT OND C2D C3D 110.823 3.00 +A1ADT C1D C2D CMD 111.549 3.00 +A1ADT C1D C2D C3D 103.456 3.00 +A1ADT CMD C2D C3D 114.165 3.00 +A1ADT C4A C3A C2A 108.632 3.00 +A1ADT C4A C3A CMA 126.624 1.50 +A1ADT C2A C3A CMA 124.744 3.00 +A1ADT CAB C3B C4B 126.798 3.00 +A1ADT CAB C3B C2B 125.770 3.00 +A1ADT C4B C3B C2B 107.432 3.00 +A1ADT CAC C3C C2C 125.770 3.00 +A1ADT CAC C3C C4C 126.798 3.00 +A1ADT C2C C3C C4C 107.432 3.00 +A1ADT C2D C3D CAD 116.206 3.00 +A1ADT C2D C3D C4D 102.606 3.00 +A1ADT C2D C3D O1D 110.119 3.00 +A1ADT CAD C3D C4D 116.876 2.68 +A1ADT CAD C3D O1D 104.678 1.73 +A1ADT C4D C3D O1D 108.610 3.00 +A1ADT NA C4A CHB 122.751 3.00 +A1ADT NA C4A C3A 108.743 1.50 +A1ADT CHB C4A C3A 128.506 3.00 +A1ADT CHC C4B C3B 128.949 3.00 +A1ADT CHC C4B NB 121.757 3.00 +A1ADT C3B C4B NB 109.294 2.29 +A1ADT C3C C4C CHD 128.949 3.00 +A1ADT C3C C4C NC 109.294 2.29 +A1ADT CHD C4C NC 121.757 3.00 +A1ADT ND C4D C3D 113.219 3.00 +A1ADT ND C4D CHA 122.383 3.00 +A1ADT C3D C4D CHA 124.398 3.00 +A1ADT C2A CAA CBA 113.932 3.00 +A1ADT C2A CAA H1 109.001 1.50 +A1ADT C2A CAA H2 109.001 1.50 +A1ADT CBA CAA H1 108.631 1.50 +A1ADT CBA CAA H2 108.631 1.50 +A1ADT H1 CAA H2 107.419 2.31 +A1ADT CBB CAB C3B 127.109 3.00 +A1ADT CBB CAB H3 116.872 2.59 +A1ADT C3B CAB H3 116.019 1.61 +A1ADT CBC CAC C3C 127.109 3.00 +A1ADT CBC CAC H4 116.872 2.59 +A1ADT C3C CAC H4 116.019 1.61 +A1ADT CBD CAD C3D 103.864 3.00 +A1ADT CBD CAD H5 110.894 1.50 +A1ADT CBD CAD H31 110.894 1.50 +A1ADT C3D CAD H5 110.792 1.50 +A1ADT C3D CAD H31 110.792 1.50 +A1ADT H5 CAD H31 109.120 1.50 +A1ADT CAA CBA CGA 114.716 3.00 +A1ADT CAA CBA H6 108.790 1.50 +A1ADT CAA CBA H7 108.790 1.50 +A1ADT CGA CBA H6 108.586 1.50 +A1ADT CGA CBA H7 108.586 1.50 +A1ADT H6 CBA H7 107.505 1.50 +A1ADT CAB CBB H8 119.970 1.50 +A1ADT CAB CBB H9 119.970 1.50 +A1ADT H8 CBB H9 120.061 1.50 +A1ADT CAC CBC H10 119.970 1.50 +A1ADT CAC CBC H11 119.970 1.50 +A1ADT H10 CBC H11 120.061 1.50 +A1ADT CAD CBD CGD 104.322 1.50 +A1ADT CAD CBD H12 110.957 1.50 +A1ADT CAD CBD H32 110.957 1.50 +A1ADT CGD CBD H12 110.765 1.50 +A1ADT CGD CBD H32 110.765 1.50 +A1ADT H12 CBD H32 108.933 1.50 +A1ADT CBA CGA O2A 117.968 3.00 +A1ADT CBA CGA O1A 117.968 3.00 +A1ADT O2A CGA O1A 124.063 1.82 +A1ADT CBD CGD O1D 109.991 1.50 +A1ADT CBD CGD O2D 129.036 1.50 +A1ADT O1D CGD O2D 120.972 1.50 +A1ADT C4D CHA C1A 125.934 3.00 +A1ADT C4D CHA H13 117.413 2.75 +A1ADT C1A CHA H13 116.653 3.00 +A1ADT C1B CHB C4A 124.237 3.00 +A1ADT C1B CHB H14 117.882 3.00 +A1ADT C4A CHB H14 117.882 3.00 +A1ADT C1C CHC C4B 124.237 3.00 +A1ADT C1C CHC H15 117.882 3.00 +A1ADT C4B CHC H15 117.882 3.00 +A1ADT C4C CHD C1D 126.181 3.00 +A1ADT C4C CHD H16 116.900 3.00 +A1ADT C1D CHD H16 116.920 1.50 +A1ADT C3A CMA H17 109.572 1.50 +A1ADT C3A CMA H18 109.572 1.50 +A1ADT C3A CMA H19 109.572 1.50 +A1ADT H17 CMA H18 109.322 1.87 +A1ADT H17 CMA H19 109.322 1.87 +A1ADT H18 CMA H19 109.322 1.87 +A1ADT C2B CMB H20 109.572 1.50 +A1ADT C2B CMB H21 109.572 1.50 +A1ADT C2B CMB H22 109.572 1.50 +A1ADT H20 CMB H21 109.322 1.87 +A1ADT H20 CMB H22 109.322 1.87 +A1ADT H21 CMB H22 109.322 1.87 +A1ADT C2C CMC H23 109.572 1.50 +A1ADT C2C CMC H24 109.572 1.50 +A1ADT C2C CMC H25 109.572 1.50 +A1ADT H23 CMC H24 109.322 1.87 +A1ADT H23 CMC H25 109.322 1.87 +A1ADT H24 CMC H25 109.322 1.87 +A1ADT C2D CMD H26 109.432 1.50 +A1ADT C2D CMD H27 109.432 1.50 +A1ADT C2D CMD H28 109.432 1.50 +A1ADT H26 CMD H27 109.486 1.50 +A1ADT H26 CMD H28 109.486 1.50 +A1ADT H27 CMD H28 109.486 1.50 +A1ADT C1A NA C4A 105.249 3.00 +A1ADT C4C NC C1C 105.796 3.00 +A1ADT C3D O1D CGD 110.837 1.50 +A1ADT C2D OND H30 108.983 3.00 +A1ADT NB FE ND 172.48 12.51 +A1ADT NB FE NC 89.77 6.92 +A1ADT NB FE NA 89.77 6.92 +A1ADT ND FE NC 89.77 6.92 +A1ADT ND FE NA 89.77 6.92 +A1ADT NC FE NA 172.48 12.51 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +A1ADT const_0 CHC C4B NB C1B 180.000 0.0 1 +A1ADT const_1 CHB C1B NB C4B 180.000 0.0 1 +A1ADT const_2 CMA C3A C4A CHB 0.000 0.0 1 +A1ADT sp2_sp3_1 C4A C3A CMA H17 150.000 20.0 6 +A1ADT const_3 CAB C3B C4B CHC 0.000 0.0 1 +A1ADT sp2_sp2_1 C4B C3B CAB CBB 180.000 5.0 2 +A1ADT const_4 CAC C3C C4C CHD 0.000 0.0 1 +A1ADT sp2_sp2_2 C2C C3C CAC CBC 180.000 5.0 2 +A1ADT sp2_sp3_2 CHA C4D C3D C2D 180.000 20.0 6 +A1ADT sp3_sp3_1 C2D C3D CAD CBD -60.000 10.0 3 +A1ADT sp2_sp3_3 C2D C3D O1D CGD 180.000 20.0 3 +A1ADT sp2_sp2_3 NA C4A CHB C1B 0.000 5.0 2 +A1ADT const_5 CHB C4A NA C1A 180.000 0.0 1 +A1ADT sp2_sp2_4 C3B C4B CHC C1C 180.000 5.0 2 +A1ADT sp2_sp2_5 C3C C4C CHD C1D 180.000 5.0 2 +A1ADT const_6 CHD C4C NC C1C 180.000 0.0 1 +A1ADT sp2_sp2_6 ND C4D CHA C1A 0.000 5.0 2 +A1ADT sp3_sp3_2 C2A CAA CBA CGA 180.000 10.0 3 +A1ADT sp2_sp2_7 C3B CAB CBB H8 180.000 5.0 2 +A1ADT sp2_sp2_8 CHA C4D ND C1D 180.000 5.0 1 +A1ADT sp2_sp2_9 CHD C1D ND C4D 180.000 5.0 1 +A1ADT sp2_sp2_10 C3C CAC CBC H10 180.000 5.0 2 +A1ADT sp3_sp3_3 C3D CAD CBD CGD -60.000 10.0 3 +A1ADT sp2_sp3_4 O2A CGA CBA CAA 120.000 20.0 6 +A1ADT sp2_sp3_5 O2D CGD CBD CAD 180.000 20.0 6 +A1ADT sp2_sp2_11 O2D CGD O1D C3D 180.000 5.0 1 +A1ADT sp2_sp2_12 NA C1A CHA C4D 0.000 5.0 2 +A1ADT const_7 CHA C1A NA C4A 180.000 0.0 1 +A1ADT const_8 CHA C1A C2A CAA 0.000 0.0 1 +A1ADT sp2_sp2_13 NB C1B CHB C4A 0.000 5.0 2 +A1ADT const_9 CHB C1B C2B CMB 0.000 0.0 1 +A1ADT sp2_sp2_14 C2C C1C CHC C4B 180.000 5.0 2 +A1ADT const_10 CHC C1C NC C4C 180.000 0.0 1 +A1ADT const_11 CHC C1C C2C CMC 0.000 0.0 1 +A1ADT sp2_sp2_15 C2D C1D CHD C4C 180.000 5.0 2 +A1ADT sp2_sp3_6 CHD C1D C2D OND -60.000 20.0 6 +A1ADT const_12 CAA C2A C3A CMA 0.000 0.0 1 +A1ADT sp2_sp3_7 C1A C2A CAA CBA -90.000 20.0 6 +A1ADT const_13 CMB C2B C3B CAB 0.000 0.0 1 +A1ADT sp2_sp3_8 C3B C2B CMB H20 150.000 20.0 6 +A1ADT const_14 CMC C2C C3C CAC 0.000 0.0 1 +A1ADT sp2_sp3_9 C3C C2C CMC H23 150.000 20.0 6 +A1ADT sp3_sp3_4 OND C2D C3D CAD 60.000 10.0 3 +A1ADT sp3_sp3_5 OND C2D CMD H26 180.000 10.0 3 +A1ADT sp3_sp3_6 CMD C2D OND H30 60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +A1ADT chir_1 C2D OND C3D C1D negative +A1ADT chir_2 C3D O1D C2D C4D negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +A1ADT plan-16 FE 0.060 +A1ADT plan-16 NC 0.060 +A1ADT plan-16 C4C 0.060 +A1ADT plan-16 C1C 0.060 +A1ADT plan-17 FE 0.060 +A1ADT plan-17 ND 0.060 +A1ADT plan-17 C1D 0.060 +A1ADT plan-17 C4D 0.060 +A1ADT plan-18 FE 0.060 +A1ADT plan-18 NB 0.060 +A1ADT plan-18 C4B 0.060 +A1ADT plan-18 C1B 0.060 +A1ADT plan-19 FE 0.060 +A1ADT plan-19 NA 0.060 +A1ADT plan-19 C1A 0.060 +A1ADT plan-19 C4A 0.060 +A1ADT plan-1 C1B 0.020 +A1ADT plan-1 C2B 0.020 +A1ADT plan-1 C3B 0.020 +A1ADT plan-1 C4B 0.020 +A1ADT plan-1 CAB 0.020 +A1ADT plan-1 CHB 0.020 +A1ADT plan-1 CHC 0.020 +A1ADT plan-1 CMB 0.020 +A1ADT plan-1 NB 0.020 +A1ADT plan-2 C1A 0.020 +A1ADT plan-2 C2A 0.020 +A1ADT plan-2 C3A 0.020 +A1ADT plan-2 C4A 0.020 +A1ADT plan-2 CAA 0.020 +A1ADT plan-2 CHA 0.020 +A1ADT plan-2 CHB 0.020 +A1ADT plan-2 CMA 0.020 +A1ADT plan-2 NA 0.020 +A1ADT plan-3 C1C 0.020 +A1ADT plan-3 C2C 0.020 +A1ADT plan-3 C3C 0.020 +A1ADT plan-3 C4C 0.020 +A1ADT plan-3 CAC 0.020 +A1ADT plan-3 CHC 0.020 +A1ADT plan-3 CHD 0.020 +A1ADT plan-3 CMC 0.020 +A1ADT plan-3 NC 0.020 +A1ADT plan-4 C1D 0.020 +A1ADT plan-4 C2D 0.020 +A1ADT plan-4 CHD 0.020 +A1ADT plan-4 ND 0.020 +A1ADT plan-5 C3D 0.020 +A1ADT plan-5 C4D 0.020 +A1ADT plan-5 CHA 0.020 +A1ADT plan-5 ND 0.020 +A1ADT plan-6 C3B 0.020 +A1ADT plan-6 CAB 0.020 +A1ADT plan-6 CBB 0.020 +A1ADT plan-6 H3 0.020 +A1ADT plan-7 C3C 0.020 +A1ADT plan-7 CAC 0.020 +A1ADT plan-7 CBC 0.020 +A1ADT plan-7 H4 0.020 +A1ADT plan-8 CAB 0.020 +A1ADT plan-8 CBB 0.020 +A1ADT plan-8 H8 0.020 +A1ADT plan-8 H9 0.020 +A1ADT plan-9 CAC 0.020 +A1ADT plan-9 CBC 0.020 +A1ADT plan-9 H10 0.020 +A1ADT plan-9 H11 0.020 +A1ADT plan-10 CBA 0.020 +A1ADT plan-10 CGA 0.020 +A1ADT plan-10 O1A 0.020 +A1ADT plan-10 O2A 0.020 +A1ADT plan-11 CBD 0.020 +A1ADT plan-11 CGD 0.020 +A1ADT plan-11 O1D 0.020 +A1ADT plan-11 O2D 0.020 +A1ADT plan-12 C1A 0.020 +A1ADT plan-12 C4D 0.020 +A1ADT plan-12 CHA 0.020 +A1ADT plan-12 H13 0.020 +A1ADT plan-13 C1B 0.020 +A1ADT plan-13 C4A 0.020 +A1ADT plan-13 CHB 0.020 +A1ADT plan-13 H14 0.020 +A1ADT plan-14 C1C 0.020 +A1ADT plan-14 C4B 0.020 +A1ADT plan-14 CHC 0.020 +A1ADT plan-14 H15 0.020 +A1ADT plan-15 C1D 0.020 +A1ADT plan-15 C4C 0.020 +A1ADT plan-15 CHD 0.020 +A1ADT plan-15 H16 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +A1ADT ring-1 NB YES +A1ADT ring-1 C1B YES +A1ADT ring-1 C2B YES +A1ADT ring-1 C3B YES +A1ADT ring-1 C4B YES +A1ADT ring-2 C1A YES +A1ADT ring-2 C2A YES +A1ADT ring-2 C3A YES +A1ADT ring-2 C4A YES +A1ADT ring-2 NA YES +A1ADT ring-3 C1C YES +A1ADT ring-3 C2C YES +A1ADT ring-3 C3C YES +A1ADT ring-3 C4C YES +A1ADT ring-3 NC YES +A1ADT ring-4 ND NO +A1ADT ring-4 C1D NO +A1ADT ring-4 C2D NO +A1ADT ring-4 C3D NO +A1ADT ring-4 C4D NO +A1ADT ring-5 C3D NO +A1ADT ring-5 CAD NO +A1ADT ring-5 CBD NO +A1ADT ring-5 CGD NO +A1ADT ring-5 O1D NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +A1ADT acedrg 311 'dictionary generator' +A1ADT 'acedrg_database' 12 'data source' +A1ADT rdkit 2019.09.1 'Chemoinformatics tool' +A1ADT servalcat 0.4.93 'optimization tool' +A1ADT metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/A1H58.cif b/a/A1H58.cif new file mode 100644 index 000000000..8805c2f65 --- /dev/null +++ b/a/A1H58.cif @@ -0,0 +1,194 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +A1H58 A1H58 "azanyl-chloranyl-(2-methylpyridin-1-ium-1-yl)platinum" NON-POLYMER 18 9 . + +data_comp_A1H58 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +A1H58 PT1 PT1 PT PT 2.00 -37.767 3.075 19.288 +A1H58 CB CB C CH3 0 -40.535 3.790 20.862 +A1H58 CG CG C CR16 0 -39.969 6.227 21.246 +A1H58 CD1 CD1 C CR16 0 -39.095 7.289 21.115 +A1H58 CE1 CE1 C CR16 0 -37.892 7.089 20.488 +A1H58 CZ CZ C CR16 0 -37.605 5.835 20.015 +A1H58 NE2 NE2 N NRD6 1 -38.435 4.787 20.127 +A1H58 CD2 CD2 C CR6 0 -39.617 4.978 20.744 +A1H58 CL1 CL1 CL CL -1 -37.202 2.064 21.275 +A1H58 N1 N1 N N -1 -38.290 3.878 17.601 +A1H58 H1 H1 H H 0 -41.202 3.955 21.547 +A1H58 H2 H2 H H 0 -40.023 3.006 21.108 +A1H58 H3 H3 H H 0 -40.976 3.635 20.014 +A1H58 H4 H4 H H 0 -40.790 6.342 21.669 +A1H58 H5 H5 H H 0 -39.323 8.140 21.453 +A1H58 H6 H6 H H 0 -37.277 7.796 20.384 +A1H58 H7 H7 H H 0 -36.778 5.698 19.583 +A1H58 H8 H8 H H 0 -39.055 4.326 17.705 +A1H58 H9 H9 H H 0 -37.661 4.452 17.335 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +A1H58 CB C(C[6a]C[6a]N[6a])(H)3 +A1H58 CG C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +A1H58 CD1 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +A1H58 CE1 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +A1H58 CZ C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +A1H58 NE2 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +A1H58 CD2 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CH3){1|C<3>,2|H<1>} +A1H58 CL1 Cl +A1H58 N1 N(H)2 +A1H58 H1 H(CC[6a]HH) +A1H58 H2 H(CC[6a]HH) +A1H58 H3 H(CC[6a]HH) +A1H58 H4 H(C[6a]C[6a]2) +A1H58 H5 H(C[6a]C[6a]2) +A1H58 H6 H(C[6a]C[6a]2) +A1H58 H7 H(C[6a]C[6a]N[6a]) +A1H58 H8 H(NH) +A1H58 H9 H(NH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +A1H58 NE2 PT1 SINGLE n 2.01 0.03 2.01 0.03 +A1H58 CL1 PT1 SINGLE n 2.3 0.02 2.3 0.02 +A1H58 N1 PT1 SINGLE n 1.94 0.02 1.94 0.02 +A1H58 CB CD2 SINGLE n 1.501 0.0162 1.501 0.0162 +A1H58 CG CD1 DOUBLE y 1.381 0.0133 1.381 0.0133 +A1H58 CD1 CE1 SINGLE y 1.373 0.0137 1.373 0.0137 +A1H58 CE1 CZ DOUBLE y 1.373 0.0197 1.373 0.0197 +A1H58 CZ NE2 SINGLE y 1.342 0.0111 1.342 0.0111 +A1H58 NE2 CD2 DOUBLE y 1.344 0.0100 1.344 0.0100 +A1H58 CG CD2 SINGLE y 1.390 0.0100 1.390 0.0100 +A1H58 CB H1 SINGLE n 1.092 0.0100 0.969 0.0191 +A1H58 CB H2 SINGLE n 1.092 0.0100 0.969 0.0191 +A1H58 CB H3 SINGLE n 1.092 0.0100 0.969 0.0191 +A1H58 CG H4 SINGLE n 1.085 0.0150 0.931 0.0200 +A1H58 CD1 H5 SINGLE n 1.085 0.0150 0.944 0.0160 +A1H58 CE1 H6 SINGLE n 1.085 0.0150 0.943 0.0187 +A1H58 CZ H7 SINGLE n 1.085 0.0150 0.943 0.0157 +A1H58 N1 H8 SINGLE n 1.013 0.0120 0.892 0.0200 +A1H58 N1 H9 SINGLE n 1.013 0.0120 0.892 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +A1H58 PT1 NE2 CZ 120.9755 5.0 +A1H58 PT1 NE2 CD2 120.9755 5.0 +A1H58 PT1 N1 H8 109.47 5.0 +A1H58 PT1 N1 H9 109.47 5.0 +A1H58 CD2 CB H1 109.559 1.50 +A1H58 CD2 CB H2 109.559 1.50 +A1H58 CD2 CB H3 109.559 1.50 +A1H58 H1 CB H2 109.327 3.00 +A1H58 H1 CB H3 109.327 3.00 +A1H58 H2 CB H3 109.327 3.00 +A1H58 CD1 CG CD2 119.461 1.50 +A1H58 CD1 CG H4 120.531 1.50 +A1H58 CD2 CG H4 120.008 1.50 +A1H58 CG CD1 CE1 119.168 1.50 +A1H58 CG CD1 H5 120.400 1.50 +A1H58 CE1 CD1 H5 120.431 1.50 +A1H58 CD1 CE1 CZ 118.550 1.50 +A1H58 CD1 CE1 H6 120.792 1.50 +A1H58 CZ CE1 H6 120.658 1.50 +A1H58 CE1 CZ NE2 123.749 1.50 +A1H58 CE1 CZ H7 118.395 1.50 +A1H58 NE2 CZ H7 117.856 1.50 +A1H58 CZ NE2 CD2 118.049 3.00 +A1H58 CB CD2 NE2 116.999 1.50 +A1H58 CB CD2 CG 121.978 1.50 +A1H58 NE2 CD2 CG 121.023 2.43 +A1H58 H8 N1 H9 108.363 3.00 +A1H58 CL1 PT1 NE2 95.46 4.22 +A1H58 CL1 PT1 N1 177.99 1.72 +A1H58 NE2 PT1 N1 84.55 4.67 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +A1H58 sp2_sp3_1 NE2 CD2 CB H1 150.000 20.0 6 +A1H58 const_0 CE1 CD1 CG CD2 0.000 0.0 1 +A1H58 const_1 CB CD2 CG CD1 180.000 0.0 1 +A1H58 const_2 CG CD1 CE1 CZ 0.000 0.0 1 +A1H58 const_3 CD1 CE1 CZ NE2 0.000 0.0 1 +A1H58 const_4 CE1 CZ NE2 CD2 0.000 0.0 1 +A1H58 const_5 CB CD2 NE2 CZ 180.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +A1H58 plan-2 PT1 0.060 +A1H58 plan-2 NE2 0.060 +A1H58 plan-2 CZ 0.060 +A1H58 plan-2 CD2 0.060 +A1H58 plan-1 CB 0.020 +A1H58 plan-1 CD1 0.020 +A1H58 plan-1 CD2 0.020 +A1H58 plan-1 CE1 0.020 +A1H58 plan-1 CG 0.020 +A1H58 plan-1 CZ 0.020 +A1H58 plan-1 H4 0.020 +A1H58 plan-1 H5 0.020 +A1H58 plan-1 H6 0.020 +A1H58 plan-1 H7 0.020 +A1H58 plan-1 NE2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +A1H58 ring-1 CG YES +A1H58 ring-1 CD1 YES +A1H58 ring-1 CE1 YES +A1H58 ring-1 CZ YES +A1H58 ring-1 NE2 YES +A1H58 ring-1 CD2 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +A1H58 acedrg 311 'dictionary generator' +A1H58 'acedrg_database' 12 'data source' +A1H58 rdkit 2019.09.1 'Chemoinformatics tool' +A1H58 servalcat 0.4.93 'optimization tool' +A1H58 metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/A1H8D.cif b/a/A1H8D.cif new file mode 100644 index 000000000..7f729d2fc --- /dev/null +++ b/a/A1H8D.cif @@ -0,0 +1,309 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +A1H8D A1H8D "Polyoxidovanadate complex" NON-POLYMER 33 0 . + +data_comp_A1H8D +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +A1H8D V12 V12 V V 4.00 15.362 -26.911 -4.595 +A1H8D V13 V13 V V 4.00 13.829 -27.678 -6.549 +A1H8D V14 V14 V V 4.00 15.165 -28.473 -8.861 +A1H8D V15 V15 V V 4.00 18.295 -26.678 -9.472 +A1H8D V16 V16 V V 4.00 15.708 -25.731 -8.963 +A1H8D V17 V17 V V 4.00 19.920 -28.001 -7.831 +A1H8D V18 V18 V V 4.00 18.891 -24.767 -7.547 +A1H8D V19 V19 V V 4.00 18.233 -24.999 -4.860 +A1H8D V20 V20 V V 4.00 20.226 -26.960 -5.003 +A1H8D V21 V21 V V 4.00 18.286 -28.419 -3.615 +A1H8D V22 V22 V V 4.00 15.848 -24.985 -6.034 +A1H8D V23 V23 V V 4.00 15.750 -29.490 -4.084 +A1H8D V24 V24 V V 4.00 18.364 -30.130 -8.226 +A1H8D V25 V25 V V 4.00 18.981 -30.326 -5.525 +A1H8D V26 V26 V V 4.00 15.800 -30.654 -7.233 +A1H8D O31 O31 O O -2.00 14.234 -25.959 -5.735 +A1H8D O32 O32 O O -2.00 16.466 -27.822 -3.487 +A1H8D O33 O33 O O -2.00 12.220 -27.716 -6.578 +A1H8D O34 O34 O O -2.00 14.344 -29.375 -7.358 +A1H8D O35 O35 O O -2.00 16.498 -27.335 -9.642 +A1H8D O36 O36 O O -2.00 16.554 -29.786 -8.756 +A1H8D O37 O37 O O -2.00 15.275 -24.502 -7.566 +A1H8D O38 O38 O O -2.00 19.850 -26.195 -8.439 +A1H8D O39 O39 O O -2.00 19.824 -25.295 -5.925 +A1H8D O40 O40 O O -2.00 18.725 -26.575 -3.887 +A1H8D O41 O41 O O -2.00 17.492 -24.095 -6.390 +A1H8D O42 O42 O O -2.00 14.277 -28.472 -4.825 +A1H8D O43 O43 O O -2.00 16.419 -25.418 -4.375 +A1H8D O44 O44 O O -2.00 14.299 -26.859 -8.247 +A1H8D O45 O45 O O -2.00 17.578 -30.120 -4.196 +A1H8D O46 O46 O O -2.00 19.920 -29.791 -7.136 +A1H8D O47 O47 O O -2.00 17.511 -25.006 -8.894 +A1H8D O48 O48 O O -2.00 18.806 -28.510 -9.168 +A1H8D O49 O49 O O -2.00 21.035 -27.541 -6.633 +A1H8D O50 O50 O O -2.00 19.871 -28.837 -4.644 +A1H8D O51 O51 O O -2.00 17.623 -31.080 -6.706 +A1H8D O52 O52 O O -2.00 15.349 -30.805 -5.393 +A1H8D O53 O53 O O -2.00 18.840 -31.301 -9.222 +A1H8D O54 O54 O O -2.00 15.213 -32.019 -7.855 +A1H8D O55 O55 O O -2.00 14.277 -28.941 -10.119 +A1H8D O56 O56 O O -2.00 15.168 -30.140 -2.731 +A1H8D O57 O57 O O -2.00 19.802 -31.614 -5.017 +A1H8D O58 O58 O O -2.00 18.722 -28.691 -2.089 +A1H8D O59 O59 O O -2.00 18.744 -26.395 -10.992 +A1H8D O60 O60 O O -2.00 15.054 -25.055 -10.270 +A1H8D O61 O61 O O -2.00 19.664 -23.437 -8.021 +A1H8D O62 O62 O O -2.00 21.487 -26.605 -4.068 +A1H8D O63 O63 O O -2.00 18.639 -23.798 -3.869 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +A1H8D V12 O31 SING 1.86 0.19 1.86 0.19 +A1H8D V12 O32 SING 1.86 0.19 1.86 0.19 +A1H8D V12 O43 SING 1.86 0.19 1.86 0.19 +A1H8D V12 O42 SING 1.86 0.19 1.86 0.19 +A1H8D V13 O33 DOUB 1.61 0.03 1.61 0.03 +A1H8D V13 O34 SING 1.93 0.06 1.93 0.06 +A1H8D V13 O42 SING 1.93 0.06 1.93 0.06 +A1H8D V13 O44 SING 1.93 0.06 1.93 0.06 +A1H8D V13 O31 SING 1.93 0.06 1.93 0.06 +A1H8D V14 O34 SING 1.93 0.06 1.93 0.06 +A1H8D V14 O35 SING 1.93 0.06 1.93 0.06 +A1H8D V14 O36 SING 1.93 0.06 1.93 0.06 +A1H8D V14 O44 SING 1.93 0.06 1.93 0.06 +A1H8D V14 O55 DOUB 1.61 0.03 1.61 0.03 +A1H8D V15 O35 SING 1.93 0.06 1.93 0.06 +A1H8D V15 O38 SING 1.93 0.06 1.93 0.06 +A1H8D V15 O48 SING 1.93 0.06 1.93 0.06 +A1H8D V15 O47 SING 1.93 0.06 1.93 0.06 +A1H8D V15 O59 DOUB 1.61 0.03 1.61 0.03 +A1H8D V16 O35 SING 1.93 0.06 1.93 0.06 +A1H8D V16 O37 SING 1.93 0.06 1.93 0.06 +A1H8D V16 O44 SING 1.93 0.06 1.93 0.06 +A1H8D V16 O47 SING 1.93 0.06 1.93 0.06 +A1H8D V16 O60 DOUB 1.61 0.03 1.61 0.03 +A1H8D V17 O38 SING 1.86 0.19 1.86 0.19 +A1H8D V17 O46 SING 1.86 0.19 1.86 0.19 +A1H8D V17 O48 SING 1.86 0.19 1.86 0.19 +A1H8D V17 O49 SING 1.86 0.19 1.86 0.19 +A1H8D V18 O38 SING 1.93 0.06 1.93 0.06 +A1H8D V18 O39 SING 1.93 0.06 1.93 0.06 +A1H8D V18 O41 SING 1.93 0.06 1.93 0.06 +A1H8D V18 O47 SING 1.93 0.06 1.93 0.06 +A1H8D V18 O61 DOUB 1.61 0.03 1.61 0.03 +A1H8D V19 O39 SING 1.93 0.06 1.93 0.06 +A1H8D V19 O40 SING 1.93 0.06 1.93 0.06 +A1H8D V19 O41 SING 1.93 0.06 1.93 0.06 +A1H8D V19 O43 SING 1.93 0.06 1.93 0.06 +A1H8D V19 O63 DOUB 1.61 0.03 1.61 0.03 +A1H8D V20 O39 SING 1.93 0.06 1.93 0.06 +A1H8D V20 O40 SING 1.93 0.06 1.93 0.06 +A1H8D V20 O49 SING 1.93 0.06 1.93 0.06 +A1H8D V20 O50 SING 1.93 0.06 1.93 0.06 +A1H8D V20 O62 DOUB 1.61 0.03 1.61 0.03 +A1H8D V21 O32 SING 1.93 0.06 1.93 0.06 +A1H8D V21 O40 SING 1.93 0.06 1.93 0.06 +A1H8D V21 O45 SING 1.93 0.06 1.93 0.06 +A1H8D V21 O50 SING 1.93 0.06 1.93 0.06 +A1H8D V21 O58 DOUB 1.61 0.03 1.61 0.03 +A1H8D V22 O31 SING 1.86 0.19 1.86 0.19 +A1H8D V22 O37 SING 1.86 0.19 1.86 0.19 +A1H8D V22 O41 SING 1.86 0.19 1.86 0.19 +A1H8D V22 O43 SING 1.86 0.19 1.86 0.19 +A1H8D V23 O32 SING 1.93 0.06 1.93 0.06 +A1H8D V23 O42 SING 1.93 0.06 1.93 0.06 +A1H8D V23 O45 SING 1.93 0.06 1.93 0.06 +A1H8D V23 O52 SING 1.93 0.06 1.93 0.06 +A1H8D V23 O56 DOUB 1.61 0.03 1.61 0.03 +A1H8D V24 O36 SING 1.93 0.06 1.93 0.06 +A1H8D V24 O46 SING 1.93 0.06 1.93 0.06 +A1H8D V24 O48 SING 1.93 0.06 1.93 0.06 +A1H8D V24 O51 SING 1.93 0.06 1.93 0.06 +A1H8D V24 O53 DOUB 1.61 0.03 1.61 0.03 +A1H8D V25 O45 SING 1.93 0.06 1.93 0.06 +A1H8D V25 O46 SING 1.93 0.06 1.93 0.06 +A1H8D V25 O50 SING 1.93 0.06 1.93 0.06 +A1H8D V25 O51 SING 1.93 0.06 1.93 0.06 +A1H8D V25 O57 DOUB 1.61 0.03 1.61 0.03 +A1H8D V26 O34 SING 1.93 0.06 1.93 0.06 +A1H8D V26 O36 SING 1.93 0.06 1.93 0.06 +A1H8D V26 O51 SING 1.93 0.06 1.93 0.06 +A1H8D V26 O52 SING 1.93 0.06 1.93 0.06 +A1H8D V26 O54 DOUB 1.61 0.03 1.61 0.03 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +A1H8D acedrg 311 'dictionary generator' +A1H8D 'acedrg_database' 12 'data source' +A1H8D rdkit 2019.09.1 'Chemoinformatics tool' +A1H8D metalCoord 0.1.63 'metal coordination analysis' +A1H8D servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +A1H8D O31 V12 O32 180.0 5.0 +A1H8D O31 V12 O43 90.0 5.0 +A1H8D O31 V12 O42 90.0 5.0 +A1H8D O32 V12 O43 90.0 5.0 +A1H8D O32 V12 O42 90.0 5.0 +A1H8D O43 V12 O42 180.0 5.0 +A1H8D O33 V13 O34 103.81 3.11 +A1H8D O33 V13 O42 103.81 3.11 +A1H8D O33 V13 O44 103.81 3.11 +A1H8D O33 V13 O31 103.81 3.11 +A1H8D O34 V13 O42 86.69 2.95 +A1H8D O34 V13 O44 86.69 2.95 +A1H8D O34 V13 O31 152.13 5.66 +A1H8D O42 V13 O44 152.13 5.66 +A1H8D O42 V13 O31 86.69 2.95 +A1H8D O44 V13 O31 86.69 2.95 +A1H8D O34 V14 O35 152.13 5.66 +A1H8D O34 V14 O36 86.69 2.95 +A1H8D O34 V14 O44 86.69 2.95 +A1H8D O34 V14 O55 103.81 3.11 +A1H8D O35 V14 O36 86.69 2.95 +A1H8D O35 V14 O44 86.69 2.95 +A1H8D O35 V14 O55 103.81 3.11 +A1H8D O36 V14 O44 152.13 5.66 +A1H8D O36 V14 O55 103.81 3.11 +A1H8D O44 V14 O55 103.81 3.11 +A1H8D O35 V15 O38 152.13 5.66 +A1H8D O35 V15 O48 86.69 2.95 +A1H8D O35 V15 O47 86.69 2.95 +A1H8D O35 V15 O59 103.81 3.11 +A1H8D O38 V15 O48 86.69 2.95 +A1H8D O38 V15 O47 86.69 2.95 +A1H8D O38 V15 O59 103.81 3.11 +A1H8D O48 V15 O47 152.13 5.66 +A1H8D O48 V15 O59 103.81 3.11 +A1H8D O47 V15 O59 103.81 3.11 +A1H8D O35 V16 O37 152.13 5.66 +A1H8D O35 V16 O44 86.69 2.95 +A1H8D O35 V16 O47 86.69 2.95 +A1H8D O35 V16 O60 103.81 3.11 +A1H8D O37 V16 O44 86.69 2.95 +A1H8D O37 V16 O47 86.69 2.95 +A1H8D O37 V16 O60 103.81 3.11 +A1H8D O44 V16 O47 152.13 5.66 +A1H8D O44 V16 O60 103.81 3.11 +A1H8D O47 V16 O60 103.81 3.11 +A1H8D O38 V17 O46 180.0 5.0 +A1H8D O38 V17 O48 90.0 5.0 +A1H8D O38 V17 O49 90.0 5.0 +A1H8D O46 V17 O48 90.0 5.0 +A1H8D O46 V17 O49 90.0 5.0 +A1H8D O48 V17 O49 180.0 5.0 +A1H8D O38 V18 O39 86.69 2.95 +A1H8D O38 V18 O41 152.13 5.66 +A1H8D O38 V18 O47 86.69 2.95 +A1H8D O38 V18 O61 103.81 3.11 +A1H8D O39 V18 O41 86.69 2.95 +A1H8D O39 V18 O47 152.13 5.66 +A1H8D O39 V18 O61 103.81 3.11 +A1H8D O41 V18 O47 86.69 2.95 +A1H8D O41 V18 O61 103.81 3.11 +A1H8D O47 V18 O61 103.81 3.11 +A1H8D O39 V19 O40 86.69 2.95 +A1H8D O39 V19 O41 86.69 2.95 +A1H8D O39 V19 O43 152.13 5.66 +A1H8D O39 V19 O63 103.81 3.11 +A1H8D O40 V19 O41 152.13 5.66 +A1H8D O40 V19 O43 86.69 2.95 +A1H8D O40 V19 O63 103.81 3.11 +A1H8D O41 V19 O43 86.69 2.95 +A1H8D O41 V19 O63 103.81 3.11 +A1H8D O43 V19 O63 103.81 3.11 +A1H8D O39 V20 O40 86.69 2.95 +A1H8D O39 V20 O49 86.69 2.95 +A1H8D O39 V20 O50 152.13 5.66 +A1H8D O39 V20 O62 103.81 3.11 +A1H8D O40 V20 O49 152.13 5.66 +A1H8D O40 V20 O50 86.69 2.95 +A1H8D O40 V20 O62 103.81 3.11 +A1H8D O49 V20 O50 86.69 2.95 +A1H8D O49 V20 O62 103.81 3.11 +A1H8D O50 V20 O62 103.81 3.11 +A1H8D O32 V21 O40 86.69 2.95 +A1H8D O32 V21 O45 86.69 2.95 +A1H8D O32 V21 O50 152.13 5.66 +A1H8D O32 V21 O58 103.81 3.11 +A1H8D O40 V21 O45 152.13 5.66 +A1H8D O40 V21 O50 86.69 2.95 +A1H8D O40 V21 O58 103.81 3.11 +A1H8D O45 V21 O50 86.69 2.95 +A1H8D O45 V21 O58 103.81 3.11 +A1H8D O50 V21 O58 103.81 3.11 +A1H8D O31 V22 O37 90.0 5.0 +A1H8D O31 V22 O41 180.0 5.0 +A1H8D O31 V22 O43 90.0 5.0 +A1H8D O37 V22 O41 90.0 5.0 +A1H8D O37 V22 O43 180.0 5.0 +A1H8D O41 V22 O43 90.0 5.0 +A1H8D O32 V23 O42 86.69 2.95 +A1H8D O32 V23 O45 86.69 2.95 +A1H8D O32 V23 O52 152.13 5.66 +A1H8D O32 V23 O56 103.81 3.11 +A1H8D O42 V23 O45 152.13 5.66 +A1H8D O42 V23 O52 86.69 2.95 +A1H8D O42 V23 O56 103.81 3.11 +A1H8D O45 V23 O52 86.69 2.95 +A1H8D O45 V23 O56 103.81 3.11 +A1H8D O52 V23 O56 103.81 3.11 +A1H8D O36 V24 O46 152.13 5.66 +A1H8D O36 V24 O48 86.69 2.95 +A1H8D O36 V24 O51 86.69 2.95 +A1H8D O36 V24 O53 103.81 3.11 +A1H8D O46 V24 O48 86.69 2.95 +A1H8D O46 V24 O51 86.69 2.95 +A1H8D O46 V24 O53 103.81 3.11 +A1H8D O48 V24 O51 152.13 5.66 +A1H8D O48 V24 O53 103.81 3.11 +A1H8D O51 V24 O53 103.81 3.11 +A1H8D O45 V25 O46 152.13 5.66 +A1H8D O45 V25 O50 86.69 2.95 +A1H8D O45 V25 O51 86.69 2.95 +A1H8D O45 V25 O57 103.81 3.11 +A1H8D O46 V25 O50 86.69 2.95 +A1H8D O46 V25 O51 86.69 2.95 +A1H8D O46 V25 O57 103.81 3.11 +A1H8D O50 V25 O51 152.13 5.66 +A1H8D O50 V25 O57 103.81 3.11 +A1H8D O51 V25 O57 103.81 3.11 +A1H8D O34 V26 O36 86.69 2.95 +A1H8D O34 V26 O51 152.13 5.66 +A1H8D O34 V26 O52 86.69 2.95 +A1H8D O34 V26 O54 103.81 3.11 +A1H8D O36 V26 O51 86.69 2.95 +A1H8D O36 V26 O52 152.13 5.66 +A1H8D O36 V26 O54 103.81 3.11 +A1H8D O51 V26 O52 86.69 2.95 +A1H8D O51 V26 O54 103.81 3.11 +A1H8D O52 V26 O54 103.81 3.11 diff --git a/a/A1ICR.cif b/a/A1ICR.cif new file mode 100644 index 000000000..e1b7e2f4d --- /dev/null +++ b/a/A1ICR.cif @@ -0,0 +1,382 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +A1ICR A1ICR "Polyoxidovanadate complex" NON-POLYMER 51 0 . + +data_comp_A1ICR +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +A1ICR O17 O17 O O -2.00 6.093 -12.252 -10.641 +A1ICR O14 O14 O O -2.00 12.251 -6.092 -7.498 +A1ICR V11 V11 V V 4.00 7.572 -5.920 -11.626 +A1ICR V21 V21 V V 4.00 7.932 -7.668 -13.635 +A1ICR V31 V31 V V 4.00 7.631 -5.528 -8.327 +A1ICR V41 V41 V V 4.00 9.816 -5.811 -11.334 +A1ICR V51 V51 V V 4.00 11.076 -6.854 -8.293 +A1ICR V61 V61 V V 4.00 11.439 -9.595 -8.582 +A1ICR V71 V71 V V 4.00 6.192 -8.523 -11.843 +A1ICR V81 V81 V V 4.00 11.480 -8.791 -11.273 +A1ICR V1 V1 V V 4.00 5.919 -7.574 -6.513 +A1ICR V91 V91 V V 4.00 8.664 -10.106 -12.456 +A1ICR V2 V2 V V 4.00 7.668 -7.934 -4.504 +A1ICR V12 V12 V V 4.00 5.771 -6.344 -15.943 +A1ICR V3 V3 V V 4.00 5.527 -7.632 -9.811 +A1ICR O1A O1A O O -2.00 8.652 -6.605 -12.636 +A1ICR V4 V4 V V 4.00 5.812 -9.818 -6.804 +A1ICR O24 O24 O O -2.00 8.285 -5.599 -10.184 +A1ICR V5 V5 V V 4.00 6.854 -11.077 -9.846 +A1ICR O33 O33 O O -2.00 6.322 -6.946 -11.412 +A1ICR V6 V6 V V 4.00 9.596 -11.439 -9.557 +A1ICR V7 V7 V V 4.00 8.522 -6.193 -6.296 +A1ICR O61 O61 O O -2.00 6.623 -6.980 -14.333 +A1ICR V8 V8 V V 4.00 8.792 -11.481 -6.866 +A1ICR O71 O71 O O -2.00 8.963 -8.102 -14.827 +A1ICR V9 V9 V V 4.00 10.106 -8.665 -5.683 +A1ICR O81 O81 O O -2.00 7.496 -8.978 -12.744 +A1ICR V10 V10 V V 4.00 6.344 -5.772 -2.195 +A1ICR O91 O91 O O -2.00 7.585 -3.946 -8.023 +A1ICR O1 O1 O O -2.00 6.605 -8.654 -5.503 +A1ICR O25 O25 O O -2.00 9.420 -6.108 -7.653 +A1ICR O2 O2 O O -2.00 5.599 -8.286 -7.955 +A1ICR O26 O26 O O -2.00 11.190 -6.983 -11.989 +A1ICR O3 O3 O O -2.00 6.945 -6.324 -6.727 +A1ICR O27 O27 O O -2.00 10.820 -5.732 -9.761 +A1ICR O4 O4 O O -2.00 5.888 -5.889 -9.069 +A1ICR O28 O28 O O -2.00 10.103 -4.365 -11.982 +A1ICR O5 O5 O O -2.00 4.530 -7.027 -5.858 +A1ICR O34 O34 O O -2.00 10.779 -8.437 -7.162 +A1ICR O6 O6 O O -2.00 6.979 -6.625 -3.806 +A1ICR O35 O35 O O -2.00 11.934 -7.994 -9.554 +A1ICR O7 O7 O O -2.00 8.102 -8.964 -3.312 +A1ICR O36 O36 O O -2.00 11.018 -10.341 -10.280 +A1ICR O8 O8 O O -2.00 8.977 -7.497 -5.394 +A1ICR O37 O37 O O -2.00 12.898 -10.124 -8.153 +A1ICR O9 O9 O O -2.00 3.945 -7.587 -10.115 +A1ICR O38 O38 O O -2.00 10.150 -9.408 -12.514 +A1ICR O10 O10 O O -2.00 6.108 -9.421 -10.486 +A1ICR O39 O39 O O -2.00 12.891 -9.206 -11.929 +A1ICR O11 O11 O O -2.00 6.984 -11.192 -6.150 +A1ICR O40 O40 O O -2.00 4.831 -8.752 -12.719 +A1ICR O12 O12 O O -2.00 5.732 -10.821 -8.378 +A1ICR O42 O42 O O -2.00 8.575 -11.270 -13.593 +A1ICR O13 O13 O O -2.00 4.366 -10.105 -6.157 +A1ICR O43 O43 O O -2.00 5.232 -7.686 -16.650 +A1ICR O15 O15 O O -2.00 8.437 -10.780 -10.977 +A1ICR O44 O44 O O -1 4.303 -5.793 -14.817 +A1ICR O16 O16 O O -2.00 7.995 -11.935 -8.585 +A1ICR O45 O45 O O -2.00 5.228 -4.937 -17.148 +A1ICR O18 O18 O O -2.00 10.341 -11.018 -7.860 +A1ICR O46 O46 O O -1 7.548 -6.124 -16.664 +A1ICR O19 O19 O O -2.00 10.125 -12.898 -9.987 +A1ICR O51 O51 O O -2.00 7.025 -4.530 -12.280 +A1ICR O20 O20 O O -2.00 9.409 -10.151 -5.625 +A1ICR O21 O21 O O -2.00 9.207 -12.892 -6.211 +A1ICR O22 O22 O O -2.00 8.751 -4.833 -5.419 +A1ICR O23 O23 O O -2.00 11.271 -8.576 -4.546 +A1ICR O29 O29 O O -2.00 7.687 -5.232 -1.490 +A1ICR O30 O30 O O -1 5.791 -4.306 -3.322 +A1ICR O31 O31 O O -2.00 4.938 -5.231 -0.989 +A1ICR O32 O32 O O -1 6.126 -7.549 -1.473 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +A1ICR O17 V5 DOUB 1.61 0.03 1.61 0.03 +A1ICR O14 V51 DOUB 1.61 0.03 1.61 0.03 +A1ICR V11 O1A SING 1.63 0.04 1.63 0.04 +A1ICR V11 O24 SING 1.63 0.04 1.63 0.04 +A1ICR V11 O33 SING 1.63 0.04 1.63 0.04 +A1ICR V11 O51 DOUB 1.63 0.04 1.63 0.04 +A1ICR V21 O1A SING 1.63 0.04 1.63 0.04 +A1ICR V21 O61 SING 1.63 0.04 1.63 0.04 +A1ICR V21 O71 DOUB 1.63 0.04 1.63 0.04 +A1ICR V21 O81 SING 1.63 0.04 1.63 0.04 +A1ICR V31 O24 SING 1.93 0.06 1.93 0.06 +A1ICR V31 O91 DOUB 1.61 0.03 1.61 0.03 +A1ICR V31 O25 SING 1.93 0.06 1.93 0.06 +A1ICR V31 O3 SING 1.93 0.06 1.93 0.06 +A1ICR V31 O4 SING 1.93 0.06 1.93 0.06 +A1ICR V41 O1A SING 1.93 0.06 1.93 0.06 +A1ICR V41 O24 SING 1.93 0.06 1.93 0.06 +A1ICR V41 O26 SING 1.93 0.06 1.93 0.06 +A1ICR V41 O27 SING 1.93 0.06 1.93 0.06 +A1ICR V41 O28 DOUB 1.61 0.03 1.61 0.03 +A1ICR V51 O25 SING 1.93 0.06 1.93 0.06 +A1ICR V51 O27 SING 1.93 0.06 1.93 0.06 +A1ICR V51 O34 SING 1.93 0.06 1.93 0.06 +A1ICR V51 O35 SING 1.93 0.06 1.93 0.06 +A1ICR V61 O34 SING 1.93 0.06 1.93 0.06 +A1ICR V61 O35 SING 1.93 0.06 1.93 0.06 +A1ICR V61 O36 SING 1.93 0.06 1.93 0.06 +A1ICR V61 O37 DOUB 1.61 0.03 1.61 0.03 +A1ICR V61 O18 SING 1.93 0.06 1.93 0.06 +A1ICR V71 O33 SING 1.63 0.04 1.63 0.04 +A1ICR V71 O81 SING 1.63 0.04 1.63 0.04 +A1ICR V71 O10 SING 1.63 0.04 1.63 0.04 +A1ICR V71 O40 DOUB 1.63 0.04 1.63 0.04 +A1ICR V81 O26 SING 1.93 0.06 1.93 0.06 +A1ICR V81 O35 SING 1.93 0.06 1.93 0.06 +A1ICR V81 O36 SING 1.93 0.06 1.93 0.06 +A1ICR V81 O38 SING 1.93 0.06 1.93 0.06 +A1ICR V81 O39 DOUB 1.61 0.03 1.61 0.03 +A1ICR V1 O1 SING 1.63 0.04 1.63 0.04 +A1ICR V1 O2 SING 1.63 0.04 1.63 0.04 +A1ICR V1 O3 SING 1.63 0.04 1.63 0.04 +A1ICR V1 O5 DOUB 1.63 0.04 1.63 0.04 +A1ICR V91 O81 SING 1.63 0.04 1.63 0.04 +A1ICR V91 O38 SING 1.63 0.04 1.63 0.04 +A1ICR V91 O42 DOUB 1.63 0.04 1.63 0.04 +A1ICR V91 O15 SING 1.63 0.04 1.63 0.04 +A1ICR V2 O1 SING 1.63 0.04 1.63 0.04 +A1ICR V2 O6 SING 1.63 0.04 1.63 0.04 +A1ICR V2 O7 DOUB 1.63 0.04 1.63 0.04 +A1ICR V2 O8 SING 1.63 0.04 1.63 0.04 +A1ICR V12 O61 SING 1.93 0.06 1.93 0.06 +A1ICR V12 O43 DOUB 1.61 0.03 1.61 0.03 +A1ICR V12 O44 SING 1.93 0.06 1.93 0.06 +A1ICR V12 O45 DOUB 1.93 0.06 1.93 0.06 +A1ICR V12 O46 SING 1.93 0.06 1.93 0.06 +A1ICR V3 O33 SING 1.93 0.06 1.93 0.06 +A1ICR V3 O2 SING 1.93 0.06 1.93 0.06 +A1ICR V3 O4 SING 1.93 0.06 1.93 0.06 +A1ICR V3 O9 DOUB 1.61 0.03 1.61 0.03 +A1ICR V3 O10 SING 1.93 0.06 1.93 0.06 +A1ICR V4 O1 SING 1.93 0.06 1.93 0.06 +A1ICR V4 O2 SING 1.93 0.06 1.93 0.06 +A1ICR V4 O11 SING 1.93 0.06 1.93 0.06 +A1ICR V4 O12 SING 1.93 0.06 1.93 0.06 +A1ICR V4 O13 DOUB 1.61 0.03 1.61 0.03 +A1ICR V5 O10 SING 1.93 0.06 1.93 0.06 +A1ICR V5 O12 SING 1.93 0.06 1.93 0.06 +A1ICR V5 O15 SING 1.93 0.06 1.93 0.06 +A1ICR V5 O16 SING 1.93 0.06 1.93 0.06 +A1ICR V6 O36 SING 1.93 0.06 1.93 0.06 +A1ICR V6 O15 SING 1.93 0.06 1.93 0.06 +A1ICR V6 O16 SING 1.93 0.06 1.93 0.06 +A1ICR V6 O18 SING 1.93 0.06 1.93 0.06 +A1ICR V6 O19 DOUB 1.61 0.03 1.61 0.03 +A1ICR V7 O25 SING 1.63 0.04 1.63 0.04 +A1ICR V7 O3 SING 1.63 0.04 1.63 0.04 +A1ICR V7 O8 SING 1.63 0.04 1.63 0.04 +A1ICR V7 O22 DOUB 1.63 0.04 1.63 0.04 +A1ICR V8 O11 SING 1.93 0.06 1.93 0.06 +A1ICR V8 O16 SING 1.93 0.06 1.93 0.06 +A1ICR V8 O18 SING 1.93 0.06 1.93 0.06 +A1ICR V8 O20 SING 1.93 0.06 1.93 0.06 +A1ICR V8 O21 DOUB 1.61 0.03 1.61 0.03 +A1ICR V9 O34 SING 1.63 0.04 1.63 0.04 +A1ICR V9 O8 SING 1.63 0.04 1.63 0.04 +A1ICR V9 O20 SING 1.63 0.04 1.63 0.04 +A1ICR V9 O23 DOUB 1.63 0.04 1.63 0.04 +A1ICR V10 O6 SING 1.93 0.06 1.93 0.06 +A1ICR V10 O29 DOUB 1.61 0.03 1.61 0.03 +A1ICR V10 O30 SING 1.93 0.06 1.93 0.06 +A1ICR V10 O31 DOUB 1.93 0.06 1.93 0.06 +A1ICR V10 O32 SING 1.93 0.06 1.93 0.06 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +A1ICR acedrg 311 'dictionary generator' +A1ICR 'acedrg_database' 12 'data source' +A1ICR rdkit 2019.09.1 'Chemoinformatics tool' +A1ICR metalCoord 0.1.63 'metal coordination analysis' +A1ICR servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +A1ICR O1 V1 O2 109.44 2.65 +A1ICR O1 V1 O3 109.44 2.65 +A1ICR O1 V1 O5 109.44 2.65 +A1ICR O2 V1 O3 109.44 2.65 +A1ICR O2 V1 O5 109.44 2.65 +A1ICR O3 V1 O5 109.44 2.65 +A1ICR O6 V10 O29 103.81 3.11 +A1ICR O6 V10 O30 86.69 2.95 +A1ICR O6 V10 O31 152.13 5.66 +A1ICR O6 V10 O32 86.69 2.95 +A1ICR O29 V10 O30 103.81 3.11 +A1ICR O29 V10 O31 103.81 3.11 +A1ICR O29 V10 O32 103.81 3.11 +A1ICR O30 V10 O31 86.69 2.95 +A1ICR O30 V10 O32 152.13 5.66 +A1ICR O31 V10 O32 86.69 2.95 +A1ICR O1A V11 O24 109.44 2.65 +A1ICR O1A V11 O33 109.44 2.65 +A1ICR O1A V11 O51 109.44 2.65 +A1ICR O24 V11 O33 109.44 2.65 +A1ICR O24 V11 O51 109.44 2.65 +A1ICR O33 V11 O51 109.44 2.65 +A1ICR O61 V12 O43 103.81 3.11 +A1ICR O61 V12 O44 86.69 2.95 +A1ICR O61 V12 O45 152.13 5.66 +A1ICR O61 V12 O46 86.69 2.95 +A1ICR O43 V12 O44 103.81 3.11 +A1ICR O43 V12 O45 103.81 3.11 +A1ICR O43 V12 O46 103.81 3.11 +A1ICR O44 V12 O45 86.69 2.95 +A1ICR O44 V12 O46 152.13 5.66 +A1ICR O45 V12 O46 86.69 2.95 +A1ICR O1 V2 O6 109.44 2.65 +A1ICR O1 V2 O7 109.44 2.65 +A1ICR O1 V2 O8 109.44 2.65 +A1ICR O6 V2 O7 109.44 2.65 +A1ICR O6 V2 O8 109.44 2.65 +A1ICR O7 V2 O8 109.44 2.65 +A1ICR O1A V21 O61 109.44 2.65 +A1ICR O1A V21 O71 109.44 2.65 +A1ICR O1A V21 O81 109.44 2.65 +A1ICR O61 V21 O71 109.44 2.65 +A1ICR O61 V21 O81 109.44 2.65 +A1ICR O71 V21 O81 109.44 2.65 +A1ICR O33 V3 O2 152.13 5.66 +A1ICR O33 V3 O4 86.69 2.95 +A1ICR O33 V3 O9 103.81 3.11 +A1ICR O33 V3 O10 86.69 2.95 +A1ICR O2 V3 O4 86.69 2.95 +A1ICR O2 V3 O9 103.81 3.11 +A1ICR O2 V3 O10 86.69 2.95 +A1ICR O4 V3 O9 103.81 3.11 +A1ICR O4 V3 O10 152.13 5.66 +A1ICR O9 V3 O10 103.81 3.11 +A1ICR O24 V31 O91 103.81 3.11 +A1ICR O24 V31 O25 86.69 2.95 +A1ICR O24 V31 O3 152.13 5.66 +A1ICR O24 V31 O4 86.69 2.95 +A1ICR O91 V31 O25 103.81 3.11 +A1ICR O91 V31 O3 103.81 3.11 +A1ICR O91 V31 O4 103.81 3.11 +A1ICR O25 V31 O3 86.69 2.95 +A1ICR O25 V31 O4 152.13 5.66 +A1ICR O3 V31 O4 86.69 2.95 +A1ICR O1 V4 O2 86.69 2.95 +A1ICR O1 V4 O11 86.69 2.95 +A1ICR O1 V4 O12 152.13 5.66 +A1ICR O1 V4 O13 103.81 3.11 +A1ICR O2 V4 O11 152.13 5.66 +A1ICR O2 V4 O12 86.69 2.95 +A1ICR O2 V4 O13 103.81 3.11 +A1ICR O11 V4 O12 86.69 2.95 +A1ICR O11 V4 O13 103.81 3.11 +A1ICR O12 V4 O13 103.81 3.11 +A1ICR O1A V41 O24 86.69 2.95 +A1ICR O1A V41 O26 86.69 2.95 +A1ICR O1A V41 O27 152.13 5.66 +A1ICR O1A V41 O28 103.81 3.11 +A1ICR O24 V41 O26 152.13 5.66 +A1ICR O24 V41 O27 86.69 2.95 +A1ICR O24 V41 O28 103.81 3.11 +A1ICR O26 V41 O27 86.69 2.95 +A1ICR O26 V41 O28 103.81 3.11 +A1ICR O27 V41 O28 103.81 3.11 +A1ICR O17 V5 O10 103.81 3.11 +A1ICR O17 V5 O12 103.81 3.11 +A1ICR O17 V5 O15 103.81 3.11 +A1ICR O17 V5 O16 103.81 3.11 +A1ICR O10 V5 O12 86.69 2.95 +A1ICR O10 V5 O15 86.69 2.95 +A1ICR O10 V5 O16 152.13 5.66 +A1ICR O12 V5 O15 152.13 5.66 +A1ICR O12 V5 O16 86.69 2.95 +A1ICR O15 V5 O16 86.69 2.95 +A1ICR O14 V51 O25 103.81 3.11 +A1ICR O14 V51 O27 103.81 3.11 +A1ICR O14 V51 O34 103.81 3.11 +A1ICR O14 V51 O35 103.81 3.11 +A1ICR O25 V51 O27 86.69 2.95 +A1ICR O25 V51 O34 86.69 2.95 +A1ICR O25 V51 O35 152.13 5.66 +A1ICR O27 V51 O34 152.13 5.66 +A1ICR O27 V51 O35 86.69 2.95 +A1ICR O34 V51 O35 86.69 2.95 +A1ICR O36 V6 O15 86.69 2.95 +A1ICR O36 V6 O16 152.13 5.66 +A1ICR O36 V6 O18 86.69 2.95 +A1ICR O36 V6 O19 103.81 3.11 +A1ICR O15 V6 O16 86.69 2.95 +A1ICR O15 V6 O18 152.13 5.66 +A1ICR O15 V6 O19 103.81 3.11 +A1ICR O16 V6 O18 86.69 2.95 +A1ICR O16 V6 O19 103.81 3.11 +A1ICR O18 V6 O19 103.81 3.11 +A1ICR O34 V61 O35 86.69 2.95 +A1ICR O34 V61 O36 152.13 5.66 +A1ICR O34 V61 O37 103.81 3.11 +A1ICR O34 V61 O18 86.69 2.95 +A1ICR O35 V61 O36 86.69 2.95 +A1ICR O35 V61 O37 103.81 3.11 +A1ICR O35 V61 O18 152.13 5.66 +A1ICR O36 V61 O37 103.81 3.11 +A1ICR O36 V61 O18 86.69 2.95 +A1ICR O37 V61 O18 103.81 3.11 +A1ICR O25 V7 O3 109.44 2.65 +A1ICR O25 V7 O8 109.44 2.65 +A1ICR O25 V7 O22 109.44 2.65 +A1ICR O3 V7 O8 109.44 2.65 +A1ICR O3 V7 O22 109.44 2.65 +A1ICR O8 V7 O22 109.44 2.65 +A1ICR O33 V71 O81 109.44 2.65 +A1ICR O33 V71 O10 109.44 2.65 +A1ICR O33 V71 O40 109.44 2.65 +A1ICR O81 V71 O10 109.44 2.65 +A1ICR O81 V71 O40 109.44 2.65 +A1ICR O10 V71 O40 109.44 2.65 +A1ICR O11 V8 O16 86.69 2.95 +A1ICR O11 V8 O18 152.13 5.66 +A1ICR O11 V8 O20 86.69 2.95 +A1ICR O11 V8 O21 103.81 3.11 +A1ICR O16 V8 O18 86.69 2.95 +A1ICR O16 V8 O20 152.13 5.66 +A1ICR O16 V8 O21 103.81 3.11 +A1ICR O18 V8 O20 86.69 2.95 +A1ICR O18 V8 O21 103.81 3.11 +A1ICR O20 V8 O21 103.81 3.11 +A1ICR O26 V81 O35 86.69 2.95 +A1ICR O26 V81 O36 152.13 5.66 +A1ICR O26 V81 O38 86.69 2.95 +A1ICR O26 V81 O39 103.81 3.11 +A1ICR O35 V81 O36 86.69 2.95 +A1ICR O35 V81 O38 152.13 5.66 +A1ICR O35 V81 O39 103.81 3.11 +A1ICR O36 V81 O38 86.69 2.95 +A1ICR O36 V81 O39 103.81 3.11 +A1ICR O38 V81 O39 103.81 3.11 +A1ICR O34 V9 O8 109.44 2.65 +A1ICR O34 V9 O20 109.44 2.65 +A1ICR O34 V9 O23 109.44 2.65 +A1ICR O8 V9 O20 109.44 2.65 +A1ICR O8 V9 O23 109.44 2.65 +A1ICR O20 V9 O23 109.44 2.65 +A1ICR O81 V91 O38 109.44 2.65 +A1ICR O81 V91 O42 109.44 2.65 +A1ICR O81 V91 O15 109.44 2.65 +A1ICR O38 V91 O42 109.44 2.65 +A1ICR O38 V91 O15 109.44 2.65 +A1ICR O42 V91 O15 109.44 2.65 diff --git a/a/A1LZM.cif b/a/A1LZM.cif new file mode 100644 index 000000000..c0a9004ee --- /dev/null +++ b/a/A1LZM.cif @@ -0,0 +1,979 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +A1LZM A1LZM "Trans-Geranyl Bacteriochlorophyll B" NON-POLYMER 135 65 . + +data_comp_A1LZM +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +A1LZM MG MG MG MG 2.00 178.120 227.742 197.400 +A1LZM C1 C1 C CH2 0 186.097 229.212 199.991 +A1LZM C2 C2 C C1 0 185.148 229.425 201.136 +A1LZM C4 C4 C CH3 0 185.953 231.646 202.141 +A1LZM C6 C6 C CH2 0 183.931 229.912 204.270 +A1LZM C12 C12 C C1 0 178.768 228.317 207.015 +A1LZM C13 C13 C C 0 177.901 228.587 208.013 +A1LZM C14 C14 C CH3 0 177.904 229.852 208.850 +A1LZM C16 C16 C CH2 0 175.393 227.919 208.577 +A1LZM C17 C17 C CH2 0 174.484 227.678 207.365 +A1LZM C18 C18 C CH1 0 172.977 227.988 207.572 +A1LZM C3 C3 C C 0 185.024 230.461 201.981 +A1LZM C5 C5 C CH2 0 183.785 230.518 202.861 +A1LZM C15 C15 C CH2 0 176.887 227.534 208.449 +A1LZM C8 C8 C CH1 0 182.644 228.669 206.219 +A1LZM NB NB N NRD5 -1 178.048 227.828 199.517 +A1LZM ND ND N NRD5 -1 178.181 227.655 195.408 +A1LZM C10 C10 C CH2 0 181.246 228.055 206.566 +A1LZM C11 C11 C CH2 0 180.041 229.002 206.581 +A1LZM C19 C19 C CH3 0 172.051 226.885 207.022 +A1LZM C1A C1A C CR5 0 181.241 227.747 196.468 +A1LZM C1B C1B C CR5 0 179.097 227.860 200.377 +A1LZM C1C C1C C CR5 0 175.198 227.819 198.290 +A1LZM C1D C1D C CR5 0 177.182 227.554 194.452 +A1LZM C20 C20 C CH3 0 172.570 229.374 207.029 +A1LZM C2A C2A C CH1 0 182.678 227.903 196.943 +A1LZM C2B C2B C CR5 0 178.622 228.000 201.679 +A1LZM C2C C2C C CH1 0 173.757 227.706 197.850 +A1LZM C2D C2D C CR5 0 177.786 227.406 193.181 +A1LZM C3A C3A C CH1 0 182.537 227.468 198.438 +A1LZM C3B C3B C CR5 0 177.209 228.131 201.633 +A1LZM C3C C3C C CR5 0 173.880 228.006 196.367 +A1LZM C3D C3D C CR55 0 179.189 227.418 193.397 +A1LZM C4A C4A C CR5 0 181.041 227.657 198.664 +A1LZM C4B C4B C CR5 0 176.882 227.963 200.261 +A1LZM C4C C4C C CR5 0 175.217 227.768 196.050 +A1LZM C4D C4D C CR55 0 179.393 227.573 194.758 +A1LZM C7 C7 C CH2 0 182.906 228.824 204.687 +A1LZM C9 C9 C CH3 0 183.792 227.921 206.942 +A1LZM CAA CAA C CH2 0 183.222 229.332 196.724 +A1LZM CAB CAB C C 0 176.177 228.235 202.682 +A1LZM CAC CAC C C1 0 172.896 228.395 195.530 +A1LZM CAD CAD C CR5 0 180.496 227.333 192.737 +A1LZM CBA CBA C CH2 0 184.732 229.456 196.478 +A1LZM CBB CBB C CH3 0 176.316 227.523 203.998 +A1LZM CBC CBC C CH3 0 171.448 228.678 195.789 +A1LZM CBD CBD C CH1 0 181.588 227.461 193.873 +A1LZM CED CED C CH3 0 184.702 225.412 193.606 +A1LZM CGA CGA C C 0 185.657 228.942 197.552 +A1LZM CGD CGD C C 0 182.445 226.206 193.847 +A1LZM CHA CHA C CR5 0 180.788 227.610 195.159 +A1LZM CHB CHB C C1 0 180.483 227.745 199.949 +A1LZM CHC CHC C C1 0 175.572 227.945 199.630 +A1LZM CHD CHD C C1 0 175.805 227.615 194.794 +A1LZM CMA CMA C CH3 0 183.016 226.037 198.712 +A1LZM CMB CMB C CH3 0 179.483 228.122 202.905 +A1LZM CMC CMC C CH3 0 173.142 226.338 198.168 +A1LZM CMD CMD C CH3 0 177.131 227.256 191.847 +A1LZM NA NA N NRD5 1 180.342 227.713 197.513 +A1LZM NC NC N NRD5 1 175.989 227.762 197.233 +A1LZM O1A O1A O O 0 186.514 228.105 197.373 +A1LZM O1D O1D O O 0 182.005 225.098 194.008 +A1LZM O2A O2A O O 0 185.423 229.544 198.746 +A1LZM O2D O2D O O 0 183.741 226.500 193.635 +A1LZM OBB OBB O O 0 175.222 228.995 202.547 +A1LZM OBD OBD O O 0 180.780 227.195 191.556 +A1LZM H1 H1 H H 0 186.378 228.271 199.973 +A1LZM H2 H2 H H 0 186.895 229.771 200.089 +A1LZM H3 H3 H H 0 184.566 228.693 201.274 +A1LZM H4 H4 H H 0 186.776 231.499 201.655 +A1LZM H5 H5 H H 0 186.166 231.773 203.080 +A1LZM H6 H6 H H 0 185.522 232.445 201.801 +A1LZM H7 H7 H H 0 183.877 230.658 204.907 +A1LZM H8 H8 H H 0 184.833 229.531 204.350 +A1LZM H9 H9 H H 0 178.543 227.580 206.455 +A1LZM H10 H10 H H 0 178.758 230.298 208.796 +A1LZM H11 H11 H H 0 177.727 229.636 209.780 +A1LZM H12 H12 H H 0 177.214 230.452 208.529 +A1LZM H13 H13 H H 0 175.039 227.396 209.330 +A1LZM H14 H14 H H 0 175.316 228.862 208.832 +A1LZM H15 H15 H H 0 174.581 226.737 207.100 +A1LZM H16 H16 H H 0 174.821 228.223 206.620 +A1LZM H17 H17 H H 0 172.814 228.017 208.551 +A1LZM H18 H18 H H 0 183.514 231.452 202.965 +A1LZM H19 H19 H H 0 183.052 230.064 202.399 +A1LZM H20 H20 H H 0 177.171 227.200 209.322 +A1LZM H21 H21 H H 0 176.943 226.776 207.833 +A1LZM H22 H22 H H 0 182.624 229.592 206.588 +A1LZM H23 H23 H H 0 181.302 227.634 207.454 +A1LZM H24 H24 H H 0 181.057 227.335 205.923 +A1LZM H25 H25 H H 0 180.241 229.751 207.175 +A1LZM H26 H26 H H 0 179.917 229.373 205.684 +A1LZM H27 H27 H H 0 171.123 227.108 207.213 +A1LZM H28 H28 H H 0 172.268 226.037 207.446 +A1LZM H29 H29 H H 0 172.172 226.804 206.061 +A1LZM H30 H30 H H 0 172.709 229.403 206.067 +A1LZM H31 H31 H H 0 173.112 230.061 207.452 +A1LZM H32 H32 H H 0 171.632 229.542 207.225 +A1LZM H71 H71 H H 0 183.259 227.271 196.442 +A1LZM H72 H72 H H 0 173.204 228.395 198.291 +A1LZM H73 H73 H H 0 183.054 228.052 199.055 +A1LZM H33 H33 H H 0 183.213 227.961 204.331 +A1LZM H34 H34 H H 0 182.053 229.029 204.249 +A1LZM H35 H35 H H 0 184.640 228.363 206.767 +A1LZM H36 H36 H H 0 183.837 227.004 206.621 +A1LZM H37 H37 H H 0 183.628 227.916 207.901 +A1LZM H38 H38 H H 0 182.990 229.884 197.508 +A1LZM H39 H39 H H 0 182.755 229.722 195.949 +A1LZM H40 H40 H H 0 173.165 228.521 194.626 +A1LZM H43 H43 H H 0 184.938 230.403 196.327 +A1LZM H44 H44 H H 0 184.944 228.984 195.643 +A1LZM H45 H45 H H 0 176.882 226.747 203.888 +A1LZM H46 H46 H H 0 175.444 227.244 204.307 +A1LZM H47 H47 H H 0 176.712 228.120 204.647 +A1LZM H48 H48 H H 0 171.304 228.996 196.692 +A1LZM H49 H49 H H 0 170.930 227.871 195.657 +A1LZM H50 H50 H H 0 171.134 229.353 195.170 +A1LZM H51 H51 H H 0 182.162 228.263 193.744 +A1LZM H52 H52 H H 0 184.688 224.947 194.458 +A1LZM H53 H53 H H 0 185.590 225.771 193.446 +A1LZM H54 H54 H H 0 184.469 224.795 192.894 +A1LZM H55 H55 H H 0 181.103 227.714 200.660 +A1LZM H56 H56 H H 0 174.859 228.017 200.244 +A1LZM H57 H57 H H 0 175.206 227.521 194.062 +A1LZM H58 H58 H H 0 182.903 225.828 199.658 +A1LZM H59 H59 H H 0 183.960 225.952 198.479 +A1LZM H60 H60 H H 0 182.495 225.405 198.182 +A1LZM H61 H61 H H 0 179.029 228.660 203.572 +A1LZM H62 H62 H H 0 180.323 228.553 202.680 +A1LZM H63 H63 H H 0 179.661 227.240 203.268 +A1LZM H64 H64 H H 0 172.219 226.320 197.860 +A1LZM H65 H65 H H 0 173.168 226.189 199.129 +A1LZM H66 H66 H H 0 173.650 225.642 197.716 +A1LZM H67 H67 H H 0 177.725 227.592 191.154 +A1LZM H68 H68 H H 0 176.301 227.762 191.834 +A1LZM H69 H69 H H 0 176.940 226.318 191.682 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +A1LZM C1 C(CCH)(OC)(H)2 +A1LZM C2 C(CHHO)(CCC)(H) +A1LZM C4 C(CCC)(H)3 +A1LZM C6 C(CCHH)2(H)2 +A1LZM C12 C(CCHH)(CCC)(H) +A1LZM C13 C(CCHH)(CH3)(CCH) +A1LZM C14 C(CCC)(H)3 +A1LZM C16 C(CCHH)2(H)2 +A1LZM C17 C(CCCH)(CCHH)(H)2 +A1LZM C18 C(CCHH)(CH3)2(H) +A1LZM C3 C(CCHH)(CH3)(CCH) +A1LZM C5 C(CCHH)(CCC)(H)2 +A1LZM C15 C(CCHH)(CCC)(H)2 +A1LZM C8 C(CCHH)2(CH3)(H) +A1LZM NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +A1LZM ND N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +A1LZM C10 C(CCCH)(CCHH)(H)2 +A1LZM C11 C(CCHH)(CCH)(H)2 +A1LZM C19 C(CCCH)(H)3 +A1LZM C1A C[5](C[5]C[5,5a]C[5])(C[5]C[5]CH)(N[5]C[5]){1|C<4>,1|N<2>,2|H<1>,4|C<3>} +A1LZM C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){2|C<3>} +A1LZM C1C C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){2|C<3>} +A1LZM C1D C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5]H){2|C<3>} +A1LZM C20 C(CCCH)(H)3 +A1LZM C2A C[5](C[5]C[5]N[5])(C[5]C[5]CH)(CCHH)(H){1|C<4>,2|C<3>} +A1LZM C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +A1LZM C2C C[5](C[5]C[5]C)(C[5]N[5]C)(CH3)(H){1|C<3>} +A1LZM C2D C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} +A1LZM C3A C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H){1|C<3>} +A1LZM C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO){1|C<3>} +A1LZM C3C C[5](C[5]C[5]CH)(C[5]N[5]C)(CCH){1|C<3>} +A1LZM C3D C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){1|H<1>,3|C<3>} +A1LZM C4A C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +A1LZM C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +A1LZM C4C C[5](C[5]C[5]C)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +A1LZM C4D C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a])(C[5]C[5]2){1|H<1>,1|N<2>,1|O<1>,2|C<3>,2|C<4>} +A1LZM C7 C(CCCH)(CCHH)(H)2 +A1LZM C9 C(CCCH)(H)3 +A1LZM CAA C(C[5]C[5]2H)(CCHH)(H)2 +A1LZM CAB C(C[5a]C[5a]2)(CH3)(O) +A1LZM CAC C(C[5]C[5]2)(CH3)(H) +A1LZM CAD C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(O){1|C<4>,1|N<2>,2|C<3>} +A1LZM CBA C(CC[5]HH)(COO)(H)2 +A1LZM CBB C(CC[5a]O)(H)3 +A1LZM CBC C(CC[5]H)(H)3 +A1LZM CBD C[5](C[5]C[5,5a]C[5])(C[5]C[5,5a]O)(COO)(H){1|C<3>,1|C<4>,2|N<2>} +A1LZM CED C(OC)(H)3 +A1LZM CGA C(CCHH)(OC)(O) +A1LZM CGD C(C[5]C[5]2H)(OC)(O) +A1LZM CHA C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]CH){1|H<1>,1|O<1>,2|C<4>,3|C<3>} +A1LZM CHB C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +A1LZM CHC C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +A1LZM CHD C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +A1LZM CMA C(C[5]C[5]2H)(H)3 +A1LZM CMB C(C[5a]C[5a]2)(H)3 +A1LZM CMC C(C[5]C[5]2H)(H)3 +A1LZM CMD C(C[5a]C[5,5a]C[5a])(H)3 +A1LZM NA N[5](C[5]C[5]2)(C[5]C[5]C){1|C<3>,2|H<1>,3|C<4>} +A1LZM NC N[5](C[5]C[5]C)2{1|C<3>,1|C<4>,1|H<1>} +A1LZM O1A O(CCO) +A1LZM O1D O(CC[5]O) +A1LZM O2A O(CCHH)(CCO) +A1LZM O2D O(CC[5]O)(CH3) +A1LZM OBB O(CC[5a]C) +A1LZM OBD O(C[5]C[5,5a]C[5]) +A1LZM H1 H(CCHO) +A1LZM H2 H(CCHO) +A1LZM H3 H(CCC) +A1LZM H4 H(CCHH) +A1LZM H5 H(CCHH) +A1LZM H6 H(CCHH) +A1LZM H7 H(CCCH) +A1LZM H8 H(CCCH) +A1LZM H9 H(CCC) +A1LZM H10 H(CCHH) +A1LZM H11 H(CCHH) +A1LZM H12 H(CCHH) +A1LZM H13 H(CCCH) +A1LZM H14 H(CCCH) +A1LZM H15 H(CCCH) +A1LZM H16 H(CCCH) +A1LZM H17 H(CC3) +A1LZM H18 H(CCCH) +A1LZM H19 H(CCCH) +A1LZM H20 H(CCCH) +A1LZM H21 H(CCCH) +A1LZM H22 H(CC3) +A1LZM H23 H(CCCH) +A1LZM H24 H(CCCH) +A1LZM H25 H(CCCH) +A1LZM H26 H(CCCH) +A1LZM H27 H(CCHH) +A1LZM H28 H(CCHH) +A1LZM H29 H(CCHH) +A1LZM H30 H(CCHH) +A1LZM H31 H(CCHH) +A1LZM H32 H(CCHH) +A1LZM H71 H(C[5]C[5]2C) +A1LZM H72 H(C[5]C[5]2C) +A1LZM H73 H(C[5]C[5]2C) +A1LZM H33 H(CCCH) +A1LZM H34 H(CCCH) +A1LZM H35 H(CCHH) +A1LZM H36 H(CCHH) +A1LZM H37 H(CCHH) +A1LZM H38 H(CC[5]CH) +A1LZM H39 H(CC[5]CH) +A1LZM H40 H(CC[5]C) +A1LZM H43 H(CCCH) +A1LZM H44 H(CCCH) +A1LZM H45 H(CCHH) +A1LZM H46 H(CCHH) +A1LZM H47 H(CCHH) +A1LZM H48 H(CCHH) +A1LZM H49 H(CCHH) +A1LZM H50 H(CCHH) +A1LZM H51 H(C[5]C[5]2C) +A1LZM H52 H(CHHO) +A1LZM H53 H(CHHO) +A1LZM H54 H(CHHO) +A1LZM H55 H(CC[5a]C[5]) +A1LZM H56 H(CC[5a]C[5]) +A1LZM H57 H(CC[5a]C[5]) +A1LZM H58 H(CC[5]HH) +A1LZM H59 H(CC[5]HH) +A1LZM H60 H(CC[5]HH) +A1LZM H61 H(CC[5a]HH) +A1LZM H62 H(CC[5a]HH) +A1LZM H63 H(CC[5a]HH) +A1LZM H64 H(CC[5]HH) +A1LZM H65 H(CC[5]HH) +A1LZM H66 H(CC[5]HH) +A1LZM H67 H(CC[5a]HH) +A1LZM H68 H(CC[5a]HH) +A1LZM H69 H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +A1LZM NB MG SINGLE n 2.13 0.09 2.13 0.09 +A1LZM ND MG SINGLE n 2.13 0.09 2.13 0.09 +A1LZM NA MG SINGLE n 2.13 0.09 2.13 0.09 +A1LZM NC MG SINGLE n 2.13 0.09 2.13 0.09 +A1LZM C1 C2 SINGLE n 1.481 0.0200 1.481 0.0200 +A1LZM C1 O2A SINGLE n 1.447 0.0143 1.447 0.0143 +A1LZM C2 C3 DOUBLE n 1.330 0.0100 1.330 0.0100 +A1LZM C4 C3 SINGLE n 1.506 0.0100 1.506 0.0100 +A1LZM C6 C5 SINGLE n 1.515 0.0200 1.515 0.0200 +A1LZM C6 C7 SINGLE n 1.518 0.0200 1.518 0.0200 +A1LZM C12 C13 DOUBLE n 1.334 0.0100 1.334 0.0100 +A1LZM C12 C11 SINGLE n 1.501 0.0100 1.501 0.0100 +A1LZM C13 C14 SINGLE n 1.506 0.0100 1.506 0.0100 +A1LZM C13 C15 SINGLE n 1.510 0.0101 1.510 0.0101 +A1LZM C16 C17 SINGLE n 1.518 0.0200 1.518 0.0200 +A1LZM C16 C15 SINGLE n 1.515 0.0200 1.515 0.0200 +A1LZM C17 C18 SINGLE n 1.508 0.0200 1.508 0.0200 +A1LZM C18 C19 SINGLE n 1.519 0.0200 1.519 0.0200 +A1LZM C18 C20 SINGLE n 1.519 0.0200 1.519 0.0200 +A1LZM C3 C5 SINGLE n 1.510 0.0101 1.510 0.0101 +A1LZM C8 C10 SINGLE n 1.525 0.0200 1.525 0.0200 +A1LZM C8 C7 SINGLE n 1.516 0.0200 1.516 0.0200 +A1LZM C8 C9 SINGLE n 1.524 0.0200 1.524 0.0200 +A1LZM NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +A1LZM NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +A1LZM ND C1D SINGLE y 1.388 0.0200 1.388 0.0200 +A1LZM ND C4D SINGLE y 1.388 0.0200 1.388 0.0200 +A1LZM C10 C11 SINGLE n 1.528 0.0100 1.528 0.0100 +A1LZM C1A C2A SINGLE n 1.510 0.0135 1.510 0.0135 +A1LZM C1A CHA SINGLE n 1.381 0.0127 1.381 0.0127 +A1LZM C1A NA DOUBLE n 1.369 0.0152 1.369 0.0152 +A1LZM C1B C2B DOUBLE y 1.379 0.0175 1.379 0.0175 +A1LZM C1B CHB SINGLE n 1.435 0.0190 1.435 0.0190 +A1LZM C1C C2C SINGLE n 1.515 0.0175 1.515 0.0175 +A1LZM C1C CHC DOUBLE n 1.385 0.0200 1.385 0.0200 +A1LZM C1C NC SINGLE n 1.321 0.0200 1.321 0.0200 +A1LZM C1D C2D SINGLE y 1.403 0.0200 1.403 0.0200 +A1LZM C1D CHD DOUBLE n 1.411 0.0200 1.411 0.0200 +A1LZM C2A C3A SINGLE n 1.558 0.0100 1.558 0.0100 +A1LZM C2A CAA SINGLE n 1.530 0.0133 1.530 0.0133 +A1LZM C2B C3B SINGLE y 1.399 0.0200 1.399 0.0200 +A1LZM C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +A1LZM C2C C3C SINGLE n 1.514 0.0115 1.514 0.0115 +A1LZM C2C CMC SINGLE n 1.524 0.0161 1.524 0.0161 +A1LZM C2D C3D DOUBLE y 1.421 0.0200 1.421 0.0200 +A1LZM C2D CMD SINGLE n 1.493 0.0100 1.493 0.0100 +A1LZM C3A C4A SINGLE n 1.522 0.0143 1.522 0.0143 +A1LZM C3A CMA SINGLE n 1.522 0.0172 1.522 0.0172 +A1LZM C3B C4B DOUBLE y 1.402 0.0197 1.402 0.0197 +A1LZM C3B CAB SINGLE n 1.466 0.0100 1.466 0.0100 +A1LZM C3C C4C SINGLE n 1.354 0.0200 1.354 0.0200 +A1LZM C3C CAC DOUBLE n 1.326 0.0139 1.326 0.0139 +A1LZM C3D C4D SINGLE y 1.395 0.0200 1.395 0.0200 +A1LZM C3D CAD SINGLE n 1.467 0.0164 1.467 0.0164 +A1LZM C4A CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +A1LZM C4A NA SINGLE n 1.349 0.0124 1.349 0.0124 +A1LZM C4B CHC SINGLE n 1.440 0.0200 1.440 0.0200 +A1LZM C4C CHD SINGLE n 1.372 0.0200 1.372 0.0200 +A1LZM C4C NC DOUBLE n 1.386 0.0200 1.386 0.0200 +A1LZM C4D CHA DOUBLE n 1.461 0.0200 1.461 0.0200 +A1LZM CAA CBA SINGLE n 1.526 0.0118 1.526 0.0118 +A1LZM CAB CBB SINGLE n 1.495 0.0200 1.495 0.0200 +A1LZM CAB OBB DOUBLE n 1.227 0.0200 1.227 0.0200 +A1LZM CAC CBC SINGLE n 1.494 0.0100 1.494 0.0100 +A1LZM CAD CBD SINGLE n 1.579 0.0100 1.579 0.0100 +A1LZM CAD OBD DOUBLE n 1.223 0.0100 1.223 0.0100 +A1LZM CBA CGA SINGLE n 1.498 0.0167 1.498 0.0167 +A1LZM CBD CGD SINGLE n 1.518 0.0100 1.518 0.0100 +A1LZM CBD CHA SINGLE n 1.518 0.0100 1.518 0.0100 +A1LZM CED O2D SINGLE n 1.449 0.0100 1.449 0.0100 +A1LZM CGA O1A DOUBLE n 1.205 0.0181 1.205 0.0181 +A1LZM CGA O2A SINGLE n 1.343 0.0157 1.343 0.0157 +A1LZM CGD O1D DOUBLE n 1.200 0.0109 1.200 0.0109 +A1LZM CGD O2D SINGLE n 1.331 0.0167 1.331 0.0167 +A1LZM C1 H1 SINGLE n 1.092 0.0100 0.982 0.0200 +A1LZM C1 H2 SINGLE n 1.092 0.0100 0.982 0.0200 +A1LZM C2 H3 SINGLE n 1.085 0.0150 0.943 0.0155 +A1LZM C4 H4 SINGLE n 1.092 0.0100 0.969 0.0191 +A1LZM C4 H5 SINGLE n 1.092 0.0100 0.969 0.0191 +A1LZM C4 H6 SINGLE n 1.092 0.0100 0.969 0.0191 +A1LZM C6 H7 SINGLE n 1.092 0.0100 0.982 0.0161 +A1LZM C6 H8 SINGLE n 1.092 0.0100 0.982 0.0161 +A1LZM C12 H9 SINGLE n 1.085 0.0150 0.949 0.0200 +A1LZM C14 H10 SINGLE n 1.092 0.0100 0.969 0.0191 +A1LZM C14 H11 SINGLE n 1.092 0.0100 0.969 0.0191 +A1LZM C14 H12 SINGLE n 1.092 0.0100 0.969 0.0191 +A1LZM C16 H13 SINGLE n 1.092 0.0100 0.982 0.0161 +A1LZM C16 H14 SINGLE n 1.092 0.0100 0.982 0.0161 +A1LZM C17 H15 SINGLE n 1.092 0.0100 0.982 0.0111 +A1LZM C17 H16 SINGLE n 1.092 0.0100 0.982 0.0111 +A1LZM C18 H17 SINGLE n 1.092 0.0100 0.992 0.0164 +A1LZM C5 H18 SINGLE n 1.092 0.0100 0.977 0.0121 +A1LZM C5 H19 SINGLE n 1.092 0.0100 0.977 0.0121 +A1LZM C15 H20 SINGLE n 1.092 0.0100 0.977 0.0121 +A1LZM C15 H21 SINGLE n 1.092 0.0100 0.977 0.0121 +A1LZM C8 H22 SINGLE n 1.092 0.0100 0.994 0.0103 +A1LZM C10 H23 SINGLE n 1.092 0.0100 0.982 0.0192 +A1LZM C10 H24 SINGLE n 1.092 0.0100 0.982 0.0192 +A1LZM C11 H25 SINGLE n 1.092 0.0100 0.981 0.0200 +A1LZM C11 H26 SINGLE n 1.092 0.0100 0.981 0.0200 +A1LZM C19 H27 SINGLE n 1.092 0.0100 0.972 0.0156 +A1LZM C19 H28 SINGLE n 1.092 0.0100 0.972 0.0156 +A1LZM C19 H29 SINGLE n 1.092 0.0100 0.972 0.0156 +A1LZM C20 H30 SINGLE n 1.092 0.0100 0.972 0.0156 +A1LZM C20 H31 SINGLE n 1.092 0.0100 0.972 0.0156 +A1LZM C20 H32 SINGLE n 1.092 0.0100 0.972 0.0156 +A1LZM C2A H71 SINGLE n 1.092 0.0100 0.992 0.0161 +A1LZM C2C H72 SINGLE n 1.092 0.0100 0.988 0.0150 +A1LZM C3A H73 SINGLE n 1.092 0.0100 0.994 0.0103 +A1LZM C7 H33 SINGLE n 1.092 0.0100 0.982 0.0111 +A1LZM C7 H34 SINGLE n 1.092 0.0100 0.982 0.0111 +A1LZM C9 H35 SINGLE n 1.092 0.0100 0.972 0.0156 +A1LZM C9 H36 SINGLE n 1.092 0.0100 0.972 0.0156 +A1LZM C9 H37 SINGLE n 1.092 0.0100 0.972 0.0156 +A1LZM CAA H38 SINGLE n 1.092 0.0100 0.985 0.0191 +A1LZM CAA H39 SINGLE n 1.092 0.0100 0.985 0.0191 +A1LZM CAC H40 SINGLE n 1.085 0.0150 0.953 0.0200 +A1LZM CBA H43 SINGLE n 1.092 0.0100 0.981 0.0172 +A1LZM CBA H44 SINGLE n 1.092 0.0100 0.981 0.0172 +A1LZM CBB H45 SINGLE n 1.092 0.0100 0.967 0.0175 +A1LZM CBB H46 SINGLE n 1.092 0.0100 0.967 0.0175 +A1LZM CBB H47 SINGLE n 1.092 0.0100 0.967 0.0175 +A1LZM CBC H48 SINGLE n 1.092 0.0100 0.968 0.0168 +A1LZM CBC H49 SINGLE n 1.092 0.0100 0.968 0.0168 +A1LZM CBC H50 SINGLE n 1.092 0.0100 0.968 0.0168 +A1LZM CBD H51 SINGLE n 1.092 0.0100 0.995 0.0100 +A1LZM CED H52 SINGLE n 1.092 0.0100 0.971 0.0163 +A1LZM CED H53 SINGLE n 1.092 0.0100 0.971 0.0163 +A1LZM CED H54 SINGLE n 1.092 0.0100 0.971 0.0163 +A1LZM CHB H55 SINGLE n 1.085 0.0150 0.944 0.0100 +A1LZM CHC H56 SINGLE n 1.085 0.0150 0.944 0.0100 +A1LZM CHD H57 SINGLE n 1.085 0.0150 0.953 0.0193 +A1LZM CMA H58 SINGLE n 1.092 0.0100 0.975 0.0200 +A1LZM CMA H59 SINGLE n 1.092 0.0100 0.975 0.0200 +A1LZM CMA H60 SINGLE n 1.092 0.0100 0.975 0.0200 +A1LZM CMB H61 SINGLE n 1.092 0.0100 0.971 0.0135 +A1LZM CMB H62 SINGLE n 1.092 0.0100 0.971 0.0135 +A1LZM CMB H63 SINGLE n 1.092 0.0100 0.971 0.0135 +A1LZM CMC H64 SINGLE n 1.092 0.0100 0.973 0.0142 +A1LZM CMC H65 SINGLE n 1.092 0.0100 0.973 0.0142 +A1LZM CMC H66 SINGLE n 1.092 0.0100 0.973 0.0142 +A1LZM CMD H67 SINGLE n 1.092 0.0100 0.972 0.0113 +A1LZM CMD H68 SINGLE n 1.092 0.0100 0.972 0.0113 +A1LZM CMD H69 SINGLE n 1.092 0.0100 0.972 0.0113 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +A1LZM MG NB C1B 127.1020 5.0 +A1LZM MG NB C4B 127.1020 5.0 +A1LZM MG ND C1D 126.8340 5.0 +A1LZM MG ND C4D 126.8340 5.0 +A1LZM MG NA C1A 125.9545 5.0 +A1LZM MG NA C4A 125.9545 5.0 +A1LZM MG NC C1C 126.8525 5.0 +A1LZM MG NC C4C 126.8525 5.0 +A1LZM C2 C1 O2A 109.743 3.00 +A1LZM C2 C1 H1 109.744 1.70 +A1LZM C2 C1 H2 109.744 1.70 +A1LZM O2A C1 H1 109.337 1.50 +A1LZM O2A C1 H2 109.337 1.50 +A1LZM H1 C1 H2 108.530 1.50 +A1LZM C1 C2 C3 126.687 1.50 +A1LZM C1 C2 H3 116.859 3.00 +A1LZM C3 C2 H3 116.454 1.50 +A1LZM C3 C4 H4 109.593 1.50 +A1LZM C3 C4 H5 109.593 1.50 +A1LZM C3 C4 H6 109.593 1.50 +A1LZM H4 C4 H5 109.310 2.16 +A1LZM H4 C4 H6 109.310 2.16 +A1LZM H5 C4 H6 109.310 2.16 +A1LZM C5 C6 C7 113.945 2.56 +A1LZM C5 C6 H7 108.455 2.25 +A1LZM C5 C6 H8 108.455 2.25 +A1LZM C7 C6 H7 108.686 1.50 +A1LZM C7 C6 H8 108.686 1.50 +A1LZM H7 C6 H8 107.566 1.82 +A1LZM C13 C12 C11 128.138 1.50 +A1LZM C13 C12 H9 116.218 1.50 +A1LZM C11 C12 H9 115.645 2.32 +A1LZM C12 C13 C14 123.875 1.50 +A1LZM C12 C13 C15 121.019 1.50 +A1LZM C14 C13 C15 115.106 1.50 +A1LZM C13 C14 H10 109.593 1.50 +A1LZM C13 C14 H11 109.593 1.50 +A1LZM C13 C14 H12 109.593 1.50 +A1LZM H10 C14 H11 109.310 2.16 +A1LZM H10 C14 H12 109.310 2.16 +A1LZM H11 C14 H12 109.310 2.16 +A1LZM C17 C16 C15 113.945 2.56 +A1LZM C17 C16 H13 108.686 1.50 +A1LZM C17 C16 H14 108.686 1.50 +A1LZM C15 C16 H13 108.455 2.25 +A1LZM C15 C16 H14 108.455 2.25 +A1LZM H13 C16 H14 107.566 1.82 +A1LZM C16 C17 C18 115.401 1.50 +A1LZM C16 C17 H15 108.411 1.50 +A1LZM C16 C17 H16 108.411 1.50 +A1LZM C18 C17 H15 108.450 1.50 +A1LZM C18 C17 H16 108.450 1.50 +A1LZM H15 C17 H16 107.516 1.50 +A1LZM C17 C18 C19 111.499 3.00 +A1LZM C17 C18 C20 111.499 3.00 +A1LZM C17 C18 H17 107.743 1.50 +A1LZM C19 C18 C20 110.647 1.82 +A1LZM C19 C18 H17 107.962 1.81 +A1LZM C20 C18 H17 107.962 1.81 +A1LZM C2 C3 C4 123.136 3.00 +A1LZM C2 C3 C5 121.464 3.00 +A1LZM C4 C3 C5 115.400 1.50 +A1LZM C6 C5 C3 113.665 2.18 +A1LZM C6 C5 H18 108.443 1.50 +A1LZM C6 C5 H19 108.443 1.50 +A1LZM C3 C5 H18 108.787 1.50 +A1LZM C3 C5 H19 108.787 1.50 +A1LZM H18 C5 H19 107.670 1.50 +A1LZM C13 C15 C16 113.665 2.18 +A1LZM C13 C15 H20 108.787 1.50 +A1LZM C13 C15 H21 108.787 1.50 +A1LZM C16 C15 H20 108.443 1.50 +A1LZM C16 C15 H21 108.443 1.50 +A1LZM H20 C15 H21 107.670 1.50 +A1LZM C10 C8 C7 112.181 3.00 +A1LZM C10 C8 C9 111.582 1.50 +A1LZM C10 C8 H22 106.964 2.50 +A1LZM C7 C8 C9 111.582 1.50 +A1LZM C7 C8 H22 106.964 2.50 +A1LZM C9 C8 H22 108.047 1.59 +A1LZM C1B NB C4B 105.796 3.00 +A1LZM C1D ND C4D 106.332 3.00 +A1LZM C8 C10 C11 114.547 3.00 +A1LZM C8 C10 H23 108.535 1.50 +A1LZM C8 C10 H24 108.535 1.50 +A1LZM C11 C10 H23 108.517 1.50 +A1LZM C11 C10 H24 108.517 1.50 +A1LZM H23 C10 H24 107.516 1.50 +A1LZM C12 C11 C10 111.944 1.50 +A1LZM C12 C11 H25 109.189 1.50 +A1LZM C12 C11 H26 109.189 1.50 +A1LZM C10 C11 H25 108.970 1.50 +A1LZM C10 C11 H26 108.970 1.50 +A1LZM H25 C11 H26 107.682 2.95 +A1LZM C18 C19 H27 109.527 1.50 +A1LZM C18 C19 H28 109.527 1.50 +A1LZM C18 C19 H29 109.527 1.50 +A1LZM H27 C19 H28 109.390 1.50 +A1LZM H27 C19 H29 109.390 1.50 +A1LZM H28 C19 H29 109.390 1.50 +A1LZM C2A C1A CHA 125.976 1.50 +A1LZM C2A C1A NA 113.172 1.50 +A1LZM CHA C1A NA 120.852 1.50 +A1LZM NB C1B C2B 109.291 1.50 +A1LZM NB C1B CHB 122.477 3.00 +A1LZM C2B C1B CHB 128.232 3.00 +A1LZM C2C C1C CHC 124.120 3.00 +A1LZM C2C C1C NC 111.891 2.95 +A1LZM CHC C1C NC 123.989 3.00 +A1LZM ND C1D C2D 109.090 1.50 +A1LZM ND C1D CHD 122.578 3.00 +A1LZM C2D C1D CHD 128.332 3.00 +A1LZM C18 C20 H30 109.527 1.50 +A1LZM C18 C20 H31 109.527 1.50 +A1LZM C18 C20 H32 109.527 1.50 +A1LZM H30 C20 H31 109.390 1.50 +A1LZM H30 C20 H32 109.390 1.50 +A1LZM H31 C20 H32 109.390 1.50 +A1LZM C1A C2A C3A 101.706 1.50 +A1LZM C1A C2A CAA 112.476 3.00 +A1LZM C1A C2A H71 110.823 3.00 +A1LZM C3A C2A CAA 112.326 3.00 +A1LZM C3A C2A H71 110.493 3.00 +A1LZM CAA C2A H71 108.352 2.14 +A1LZM C1B C2B C3B 108.186 3.00 +A1LZM C1B C2B CMB 125.622 1.50 +A1LZM C3B C2B CMB 126.192 1.55 +A1LZM C1C C2C C3C 102.847 3.00 +A1LZM C1C C2C CMC 111.549 3.00 +A1LZM C1C C2C H72 110.329 2.81 +A1LZM C3C C2C CMC 113.457 1.50 +A1LZM C3C C2C H72 109.724 1.50 +A1LZM CMC C2C H72 106.679 3.00 +A1LZM C1D C2D C3D 107.688 3.00 +A1LZM C1D C2D CMD 126.278 3.00 +A1LZM C3D C2D CMD 126.034 2.54 +A1LZM C2A C3A C4A 101.953 1.50 +A1LZM C2A C3A CMA 112.414 1.50 +A1LZM C2A C3A H73 110.907 3.00 +A1LZM C4A C3A CMA 112.951 1.50 +A1LZM C4A C3A H73 110.632 3.00 +A1LZM CMA C3A H73 106.927 3.00 +A1LZM C2B C3B C4B 107.432 3.00 +A1LZM C2B C3B CAB 128.774 3.00 +A1LZM C4B C3B CAB 123.794 3.00 +A1LZM C2C C3C C4C 109.445 3.00 +A1LZM C2C C3C CAC 124.884 3.00 +A1LZM C4C C3C CAC 125.671 3.00 +A1LZM C2D C3D C4D 108.166 3.00 +A1LZM C2D C3D CAD 143.238 2.44 +A1LZM C4D C3D CAD 108.596 3.00 +A1LZM C3A C4A CHB 122.183 2.05 +A1LZM C3A C4A NA 113.574 1.50 +A1LZM CHB C4A NA 124.242 1.50 +A1LZM NB C4B C3B 109.294 2.29 +A1LZM NB C4B CHC 121.757 3.00 +A1LZM C3B C4B CHC 128.949 3.00 +A1LZM C3C C4C CHD 129.498 3.00 +A1LZM C3C C4C NC 108.072 3.00 +A1LZM CHD C4C NC 122.430 1.50 +A1LZM ND C4D C3D 108.723 3.00 +A1LZM ND C4D CHA 138.344 3.00 +A1LZM C3D C4D CHA 112.932 3.00 +A1LZM C6 C7 C8 113.555 1.50 +A1LZM C6 C7 H33 108.411 1.50 +A1LZM C6 C7 H34 108.411 1.50 +A1LZM C8 C7 H33 108.535 1.50 +A1LZM C8 C7 H34 108.535 1.50 +A1LZM H33 C7 H34 107.516 1.50 +A1LZM C8 C9 H35 109.709 1.50 +A1LZM C8 C9 H36 109.709 1.50 +A1LZM C8 C9 H37 109.709 1.50 +A1LZM H35 C9 H36 109.390 1.50 +A1LZM H35 C9 H37 109.390 1.50 +A1LZM H36 C9 H37 109.390 1.50 +A1LZM C2A CAA CBA 114.776 1.50 +A1LZM C2A CAA H38 108.647 1.50 +A1LZM C2A CAA H39 108.647 1.50 +A1LZM CBA CAA H38 108.901 1.50 +A1LZM CBA CAA H39 108.901 1.50 +A1LZM H38 CAA H39 107.711 1.50 +A1LZM C3B CAB CBB 119.704 1.52 +A1LZM C3B CAB OBB 120.779 1.85 +A1LZM CBB CAB OBB 119.517 1.72 +A1LZM C3C CAC CBC 126.382 3.00 +A1LZM C3C CAC H40 116.791 1.75 +A1LZM CBC CAC H40 116.828 1.50 +A1LZM C3D CAD CBD 106.575 1.50 +A1LZM C3D CAD OBD 130.496 1.50 +A1LZM CBD CAD OBD 122.928 1.50 +A1LZM CAA CBA CGA 112.753 3.00 +A1LZM CAA CBA H43 108.907 1.50 +A1LZM CAA CBA H44 108.907 1.50 +A1LZM CGA CBA H43 108.908 1.50 +A1LZM CGA CBA H44 108.908 1.50 +A1LZM H43 CBA H44 107.539 1.50 +A1LZM CAB CBB H45 109.479 1.50 +A1LZM CAB CBB H46 109.479 1.50 +A1LZM CAB CBB H47 109.479 1.50 +A1LZM H45 CBB H46 109.388 2.41 +A1LZM H45 CBB H47 109.388 2.41 +A1LZM H46 CBB H47 109.388 2.41 +A1LZM CAC CBC H48 109.956 3.00 +A1LZM CAC CBC H49 109.956 3.00 +A1LZM CAC CBC H50 109.956 3.00 +A1LZM H48 CBC H49 109.050 3.00 +A1LZM H48 CBC H50 109.050 3.00 +A1LZM H49 CBC H50 109.050 3.00 +A1LZM CAD CBD CGD 108.936 3.00 +A1LZM CAD CBD CHA 104.366 1.50 +A1LZM CAD CBD H51 112.478 3.00 +A1LZM CGD CBD CHA 112.379 1.50 +A1LZM CGD CBD H51 108.997 2.84 +A1LZM CHA CBD H51 109.659 1.50 +A1LZM O2D CED H52 109.385 1.50 +A1LZM O2D CED H53 109.385 1.50 +A1LZM O2D CED H54 109.385 1.50 +A1LZM H52 CED H53 109.526 2.98 +A1LZM H52 CED H54 109.526 2.98 +A1LZM H53 CED H54 109.526 2.98 +A1LZM CBA CGA O1A 125.336 1.50 +A1LZM CBA CGA O2A 111.652 1.50 +A1LZM O1A CGA O2A 123.012 1.56 +A1LZM CBD CGD O1D 124.250 1.50 +A1LZM CBD CGD O2D 112.094 1.50 +A1LZM O1D CGD O2D 123.655 1.75 +A1LZM C1A CHA C4D 128.223 3.00 +A1LZM C1A CHA CBD 126.054 1.50 +A1LZM C4D CHA CBD 105.724 1.50 +A1LZM C1B CHB C4A 126.280 3.00 +A1LZM C1B CHB H55 116.999 3.00 +A1LZM C4A CHB H55 116.721 1.50 +A1LZM C1C CHC C4B 126.280 3.00 +A1LZM C1C CHC H56 116.721 1.50 +A1LZM C4B CHC H56 116.999 3.00 +A1LZM C1D CHD C4C 127.798 1.50 +A1LZM C1D CHD H57 115.960 3.00 +A1LZM C4C CHD H57 116.242 1.50 +A1LZM C3A CMA H58 109.886 1.50 +A1LZM C3A CMA H59 109.886 1.50 +A1LZM C3A CMA H60 109.886 1.50 +A1LZM H58 CMA H59 109.374 2.18 +A1LZM H58 CMA H60 109.374 2.18 +A1LZM H59 CMA H60 109.374 2.18 +A1LZM C2B CMB H61 109.572 1.50 +A1LZM C2B CMB H62 109.572 1.50 +A1LZM C2B CMB H63 109.572 1.50 +A1LZM H61 CMB H62 109.322 1.87 +A1LZM H61 CMB H63 109.322 1.87 +A1LZM H62 CMB H63 109.322 1.87 +A1LZM C2C CMC H64 109.000 3.00 +A1LZM C2C CMC H65 109.000 3.00 +A1LZM C2C CMC H66 109.000 3.00 +A1LZM H64 CMC H65 109.374 2.18 +A1LZM H64 CMC H66 109.374 2.18 +A1LZM H65 CMC H66 109.374 2.18 +A1LZM C2D CMD H67 109.553 1.50 +A1LZM C2D CMD H68 109.553 1.50 +A1LZM C2D CMD H69 109.553 1.50 +A1LZM H67 CMD H68 109.464 1.50 +A1LZM H67 CMD H69 109.464 1.50 +A1LZM H68 CMD H69 109.464 1.50 +A1LZM C1A NA C4A 108.091 1.50 +A1LZM C1C NC C4C 106.295 3.00 +A1LZM C1 O2A CGA 116.186 3.00 +A1LZM CED O2D CGD 116.110 1.50 +A1LZM NB MG ND 180.0 5.0 +A1LZM NB MG NA 90.0 5.0 +A1LZM NB MG NC 90.0 5.0 +A1LZM ND MG NA 90.0 5.0 +A1LZM ND MG NC 90.0 5.0 +A1LZM NA MG NC 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +A1LZM sp2_sp3_1 C3 C2 C1 O2A 120.000 20.0 6 +A1LZM sp2_sp3_2 C2 C1 O2A CGA 180.000 20.0 3 +A1LZM sp2_sp3_3 C2 C3 C5 C6 120.000 20.0 6 +A1LZM sp3_sp3_1 C11 C10 C8 C7 180.000 10.0 3 +A1LZM sp3_sp3_2 C6 C7 C8 C10 180.000 10.0 3 +A1LZM sp3_sp3_3 C10 C8 C9 H35 180.000 10.0 3 +A1LZM const_0 CHB C1B NB C4B 180.000 0.0 1 +A1LZM const_1 CHC C4B NB C1B 180.000 0.0 1 +A1LZM const_2 CHD C1D ND C4D 180.000 0.0 1 +A1LZM const_3 C3D C4D ND C1D 0.000 0.0 1 +A1LZM sp3_sp3_4 C8 C10 C11 C12 180.000 10.0 3 +A1LZM sp2_sp3_4 CHA C1A C2A CAA -60.000 20.0 6 +A1LZM sp2_sp2_1 C2A C1A CHA C4D 0.000 5.0 2 +A1LZM sp2_sp2_2 C2A C1A NA C4A 0.000 5.0 1 +A1LZM sp2_sp2_3 C1 C2 C3 C4 0.000 5.0 2 +A1LZM const_4 CHB C1B C2B CMB 0.000 0.0 1 +A1LZM sp2_sp2_4 NB C1B CHB C4A 0.000 5.0 2 +A1LZM sp2_sp3_5 CHC C1C C2C CMC -60.000 20.0 6 +A1LZM sp2_sp2_5 C2C C1C CHC C4B 180.000 5.0 2 +A1LZM sp2_sp2_6 CHC C1C NC C4C 180.000 5.0 1 +A1LZM const_5 CHD C1D C2D CMD 0.000 0.0 1 +A1LZM sp2_sp2_7 ND C1D CHD C4C 0.000 5.0 2 +A1LZM sp3_sp3_5 CAA C2A C3A CMA -60.000 10.0 3 +A1LZM sp3_sp3_6 C1A C2A CAA CBA 180.000 10.0 3 +A1LZM const_6 CMB C2B C3B CAB 0.000 0.0 1 +A1LZM sp2_sp3_6 C1B C2B CMB H61 150.000 20.0 6 +A1LZM sp2_sp3_7 CAC C3C C2C CMC -60.000 20.0 6 +A1LZM sp3_sp3_7 C1C C2C CMC H64 180.000 10.0 3 +A1LZM const_7 CMD C2D C3D C4D 180.000 0.0 1 +A1LZM sp2_sp3_8 C1D C2D CMD H67 150.000 20.0 6 +A1LZM sp2_sp3_9 CHB C4A C3A CMA -60.000 20.0 6 +A1LZM sp3_sp3_8 C2A C3A CMA H58 180.000 10.0 3 +A1LZM const_8 CAB C3B C4B CHC 0.000 0.0 1 +A1LZM sp2_sp2_8 C2B C3B CAB CBB 180.000 5.0 2 +A1LZM sp2_sp3_10 C2 C3 C4 H4 0.000 20.0 6 +A1LZM sp2_sp2_9 CAC C3C C4C CHD 0.000 5.0 1 +A1LZM sp2_sp2_10 C2C C3C CAC CBC 180.000 5.0 2 +A1LZM const_9 C2D C3D C4D ND 0.000 0.0 1 +A1LZM sp2_sp2_11 C2D C3D CAD OBD 0.000 5.0 1 +A1LZM sp2_sp2_12 C3A C4A CHB C1B 180.000 5.0 2 +A1LZM sp2_sp2_13 CHB C4A NA C1A 180.000 5.0 1 +A1LZM sp2_sp2_14 NB C4B CHC C1C 0.000 5.0 2 +A1LZM sp2_sp2_15 C3C C4C CHD C1D 180.000 5.0 2 +A1LZM sp2_sp2_16 CHD C4C NC C1C 180.000 5.0 1 +A1LZM sp2_sp2_17 ND C4D CHA C1A 0.000 5.0 1 +A1LZM sp3_sp3_9 C2A CAA CBA CGA 180.000 10.0 3 +A1LZM sp2_sp3_11 OBB CAB CBB H45 180.000 20.0 6 +A1LZM sp3_sp3_10 C3 C5 C6 C7 180.000 10.0 3 +A1LZM sp3_sp3_11 C5 C6 C7 C8 180.000 10.0 3 +A1LZM sp2_sp3_12 C3C CAC CBC H48 0.000 20.0 6 +A1LZM sp2_sp3_13 OBD CAD CBD CGD -60.000 20.0 6 +A1LZM sp2_sp3_14 O1A CGA CBA CAA 120.000 20.0 6 +A1LZM sp2_sp3_15 O1D CGD CBD CAD 0.000 20.0 6 +A1LZM sp2_sp3_16 C1A CHA CBD CGD -60.000 20.0 6 +A1LZM sp2_sp3_17 H52 CED O2D CGD -60.000 20.0 3 +A1LZM sp2_sp2_18 CBA CGA O2A C1 180.000 5.0 2 +A1LZM sp2_sp2_19 O1D CGD O2D CED 0.000 5.0 2 +A1LZM sp2_sp3_18 C13 C12 C11 C10 120.000 20.0 6 +A1LZM sp2_sp2_20 C11 C12 C13 C14 0.000 5.0 2 +A1LZM sp2_sp3_19 C12 C13 C15 C16 120.000 20.0 6 +A1LZM sp2_sp3_20 C12 C13 C14 H10 0.000 20.0 6 +A1LZM sp3_sp3_12 C13 C15 C16 C17 180.000 10.0 3 +A1LZM sp3_sp3_13 C15 C16 C17 C18 180.000 10.0 3 +A1LZM sp3_sp3_14 C16 C17 C18 C19 -60.000 10.0 3 +A1LZM sp3_sp3_15 C17 C18 C19 H27 180.000 10.0 3 +A1LZM sp3_sp3_16 C17 C18 C20 H30 60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +A1LZM chir_1 C18 C17 C19 C20 both +A1LZM chir_2 C8 C10 C7 C9 positive +A1LZM chir_3 C2A C1A C3A CAA positive +A1LZM chir_4 C2C C1C C3C CMC negative +A1LZM chir_5 C3A C4A C2A CMA positive +A1LZM chir_6 CBD CGD CAD CHA negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +A1LZM plan-21 MG 0.060 +A1LZM plan-21 NB 0.060 +A1LZM plan-21 C1B 0.060 +A1LZM plan-21 C4B 0.060 +A1LZM plan-22 MG 0.060 +A1LZM plan-22 ND 0.060 +A1LZM plan-22 C1D 0.060 +A1LZM plan-22 C4D 0.060 +A1LZM plan-23 MG 0.060 +A1LZM plan-23 NA 0.060 +A1LZM plan-23 C1A 0.060 +A1LZM plan-23 C4A 0.060 +A1LZM plan-24 MG 0.060 +A1LZM plan-24 NC 0.060 +A1LZM plan-24 C1C 0.060 +A1LZM plan-24 C4C 0.060 +A1LZM plan-1 C1B 0.020 +A1LZM plan-1 C2B 0.020 +A1LZM plan-1 C3B 0.020 +A1LZM plan-1 C4B 0.020 +A1LZM plan-1 CAB 0.020 +A1LZM plan-1 CHB 0.020 +A1LZM plan-1 CHC 0.020 +A1LZM plan-1 CMB 0.020 +A1LZM plan-1 NB 0.020 +A1LZM plan-2 C1D 0.020 +A1LZM plan-2 C2D 0.020 +A1LZM plan-2 C3D 0.020 +A1LZM plan-2 C4D 0.020 +A1LZM plan-2 CAD 0.020 +A1LZM plan-2 CHA 0.020 +A1LZM plan-2 CHD 0.020 +A1LZM plan-2 CMD 0.020 +A1LZM plan-2 ND 0.020 +A1LZM plan-3 C1 0.020 +A1LZM plan-3 C2 0.020 +A1LZM plan-3 C3 0.020 +A1LZM plan-3 H3 0.020 +A1LZM plan-4 C11 0.020 +A1LZM plan-4 C12 0.020 +A1LZM plan-4 C13 0.020 +A1LZM plan-4 H9 0.020 +A1LZM plan-5 C12 0.020 +A1LZM plan-5 C13 0.020 +A1LZM plan-5 C14 0.020 +A1LZM plan-5 C15 0.020 +A1LZM plan-6 C2 0.020 +A1LZM plan-6 C3 0.020 +A1LZM plan-6 C4 0.020 +A1LZM plan-6 C5 0.020 +A1LZM plan-7 C1A 0.020 +A1LZM plan-7 C2A 0.020 +A1LZM plan-7 CHA 0.020 +A1LZM plan-7 NA 0.020 +A1LZM plan-8 C1C 0.020 +A1LZM plan-8 C2C 0.020 +A1LZM plan-8 CHC 0.020 +A1LZM plan-8 NC 0.020 +A1LZM plan-9 C2C 0.020 +A1LZM plan-9 C3C 0.020 +A1LZM plan-9 C4C 0.020 +A1LZM plan-9 CAC 0.020 +A1LZM plan-10 C3A 0.020 +A1LZM plan-10 C4A 0.020 +A1LZM plan-10 CHB 0.020 +A1LZM plan-10 NA 0.020 +A1LZM plan-11 C3C 0.020 +A1LZM plan-11 C4C 0.020 +A1LZM plan-11 CHD 0.020 +A1LZM plan-11 NC 0.020 +A1LZM plan-12 C3B 0.020 +A1LZM plan-12 CAB 0.020 +A1LZM plan-12 CBB 0.020 +A1LZM plan-12 OBB 0.020 +A1LZM plan-13 C3C 0.020 +A1LZM plan-13 CAC 0.020 +A1LZM plan-13 CBC 0.020 +A1LZM plan-13 H40 0.020 +A1LZM plan-14 C3D 0.020 +A1LZM plan-14 CAD 0.020 +A1LZM plan-14 CBD 0.020 +A1LZM plan-14 OBD 0.020 +A1LZM plan-15 CBA 0.020 +A1LZM plan-15 CGA 0.020 +A1LZM plan-15 O1A 0.020 +A1LZM plan-15 O2A 0.020 +A1LZM plan-16 CBD 0.020 +A1LZM plan-16 CGD 0.020 +A1LZM plan-16 O1D 0.020 +A1LZM plan-16 O2D 0.020 +A1LZM plan-17 C1A 0.020 +A1LZM plan-17 C4D 0.020 +A1LZM plan-17 CBD 0.020 +A1LZM plan-17 CHA 0.020 +A1LZM plan-18 C1B 0.020 +A1LZM plan-18 C4A 0.020 +A1LZM plan-18 CHB 0.020 +A1LZM plan-18 H55 0.020 +A1LZM plan-19 C1C 0.020 +A1LZM plan-19 C4B 0.020 +A1LZM plan-19 CHC 0.020 +A1LZM plan-19 H56 0.020 +A1LZM plan-20 C1D 0.020 +A1LZM plan-20 C4C 0.020 +A1LZM plan-20 CHD 0.020 +A1LZM plan-20 H57 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +A1LZM ring-1 NB YES +A1LZM ring-1 C1B YES +A1LZM ring-1 C2B YES +A1LZM ring-1 C3B YES +A1LZM ring-1 C4B YES +A1LZM ring-2 ND YES +A1LZM ring-2 C1D YES +A1LZM ring-2 C2D YES +A1LZM ring-2 C3D YES +A1LZM ring-2 C4D YES +A1LZM ring-3 C1A NO +A1LZM ring-3 C2A NO +A1LZM ring-3 C3A NO +A1LZM ring-3 C4A NO +A1LZM ring-3 NA NO +A1LZM ring-4 C1C NO +A1LZM ring-4 C2C NO +A1LZM ring-4 C3C NO +A1LZM ring-4 C4C NO +A1LZM ring-4 NC NO +A1LZM ring-5 C3D NO +A1LZM ring-5 C4D NO +A1LZM ring-5 CAD NO +A1LZM ring-5 CBD NO +A1LZM ring-5 CHA NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +A1LZM acedrg 311 'dictionary generator' +A1LZM 'acedrg_database' 12 'data source' +A1LZM rdkit 2019.09.1 'Chemoinformatics tool' +A1LZM servalcat 0.4.93 'optimization tool' +A1LZM metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/A1LZQ.cif b/a/A1LZQ.cif new file mode 100644 index 000000000..666c6279f --- /dev/null +++ b/a/A1LZQ.cif @@ -0,0 +1,980 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +A1LZQ A1LZQ "Trans-Geranyl 8-vinyl-bacteriochlorophyll B" NON-POLYMER 135 65 . + +data_comp_A1LZQ +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +A1LZQ MG MG MG MG 2.00 -5.077 1.206 -3.613 +A1LZQ NB NB N NRD5 -1 -5.303 -0.387 -5.030 +A1LZQ ND ND N NRD5 -1 -4.883 2.717 -2.286 +A1LZQ C1A C1A C CR5 0 -3.613 0.057 -0.938 +A1LZQ C1B C1B C CR5 0 -4.891 -1.671 -4.871 +A1LZQ C1C C1C C CR5 0 -6.624 2.224 -6.075 +A1LZQ C1D C1D C CR5 0 -5.307 4.036 -2.313 +A1LZQ C2A C2A C CH1 0 -2.984 -1.169 -0.293 +A1LZQ C2B C2B C CR5 0 -5.352 -2.441 -5.940 +A1LZQ C2C C2C C CH1 0 -7.332 3.404 -6.727 +A1LZQ C2D C2D C CR5 0 -5.048 4.624 -1.055 +A1LZQ C3A C3A C CH1 0 -2.747 -2.074 -1.547 +A1LZQ C3B C3B C CR5 0 -6.138 -1.608 -6.787 +A1LZQ C3C C3C C CH1 0 -6.729 4.597 -5.938 +A1LZQ C3D C3D C CR55 0 -4.428 3.618 -0.265 +A1LZQ C4A C4A C CR5 0 -3.686 -1.437 -2.566 +A1LZQ C4B C4B C CR5 0 -6.030 -0.311 -6.214 +A1LZQ C4C C4C C CR5 0 -6.209 3.915 -4.682 +A1LZQ C4D C4D C CR55 0 -4.343 2.476 -1.047 +A1LZQ CAA CAA C CH2 0 -3.861 -1.794 0.815 +A1LZQ CAB CAB C C 0 -6.817 -1.842 -8.076 +A1LZQ CAC CAC C C1 0 -5.620 5.325 -6.654 +A1LZQ CAD CAD C CR5 0 -3.863 3.314 1.053 +A1LZQ CBA CBA C CH2 0 -3.171 -2.794 1.750 +A1LZQ CBB CBB C CH3 0 -6.266 -2.794 -9.100 +A1LZQ CBC CBC C C2 0 -5.508 6.612 -6.829 +A1LZQ CBD CBD C CH1 0 -3.271 1.851 0.963 +A1LZQ CED CED C CH3 0 0.046 2.099 2.656 +A1LZQ CGA CGA C C 0 -2.110 -2.201 2.638 +A1LZQ CGD CGD C C 0 -1.760 1.962 1.077 +A1LZQ CHA CHA C CR5 0 -3.741 1.332 -0.389 +A1LZQ CHB CHB C C1 0 -4.092 -2.110 -3.735 +A1LZQ CHC CHC C C1 0 -6.602 0.950 -6.675 +A1LZQ CHD CHD C C1 0 -5.913 4.591 -3.495 +A1LZQ CMA CMA C CH3 0 -1.286 -2.110 -2.010 +A1LZQ CMB CMB C CH3 0 -5.147 -3.924 -6.094 +A1LZQ CMC CMC C CH3 0 -8.851 3.286 -6.708 +A1LZQ CMD CMD C CH3 0 -5.334 6.020 -0.608 +A1LZQ NA NA N NRD5 0 -4.058 -0.187 -2.222 +A1LZQ NC NC N NRD5 0 -6.060 2.567 -4.877 +A1LZQ O1A O1A O O 0 -2.330 -1.564 3.644 +A1LZQ O1D O1D O O 0 -1.022 2.058 0.132 +A1LZQ O2A O2A O O 0 -0.867 -2.477 2.173 +A1LZQ O2D O2D O O 0 -1.369 1.957 2.363 +A1LZQ OBB OBB O O 0 -7.915 -1.340 -8.306 +A1LZQ OBD OBD O O 0 -3.794 3.997 2.065 +A1LZQ C1 C1 C CH2 0 0.358 -1.941 2.742 +A1LZQ C2 C2 C C1 0 0.780 -2.700 3.963 +A1LZQ C3 C3 C C 0 1.385 -3.894 4.064 +A1LZQ C4 C4 C CH2 0 1.802 -4.382 5.442 +A1LZQ C5 C5 C CH2 0 3.146 -3.842 5.951 +A1LZQ C6 C6 C CH2 0 4.404 -4.663 5.569 +A1LZQ C7 C7 C CH1 0 5.797 -4.042 5.901 +A1LZQ C8 C8 C CH2 0 6.159 -2.712 5.154 +A1LZQ C9 C9 C CH2 0 7.583 -2.590 4.604 +A1LZQ C10 C10 C C1 0 7.821 -1.281 3.893 +A1LZQ C11 C11 C C 0 8.478 -0.995 2.752 +A1LZQ C12 C12 C CH2 0 8.476 0.425 2.212 +A1LZQ C13 C13 C CH2 0 9.596 1.314 2.753 +A1LZQ C14 C14 C CH2 0 9.643 2.777 2.225 +A1LZQ C15 C15 C CH1 0 9.298 3.942 3.192 +A1LZQ C16 C16 C CH3 0 7.853 3.904 3.743 +A1LZQ C17 C17 C CH3 0 1.693 -4.858 2.937 +A1LZQ C18 C18 C CH3 0 6.077 -3.957 7.427 +A1LZQ C19 C19 C CH3 0 9.274 -1.976 1.914 +A1LZQ C20 C20 C CH3 0 10.325 4.141 4.332 +A1LZQ H33 H33 H H 0 -2.123 -0.893 0.116 +A1LZQ H34 H34 H H 0 -7.068 3.485 -7.683 +A1LZQ H35 H35 H H 0 -3.006 -3.021 -1.388 +A1LZQ H36 H36 H H 0 -7.445 5.239 -5.694 +A1LZQ H1 H1 H H 0 -4.629 -2.245 0.390 +A1LZQ H2 H2 H H 0 -4.225 -1.063 1.365 +A1LZQ H3 H3 H H 0 -4.922 4.794 -7.015 +A1LZQ H5 H5 H H 0 -2.771 -3.511 1.210 +A1LZQ H6 H6 H H 0 -3.854 -3.210 2.318 +A1LZQ H7 H7 H H 0 -5.306 -2.856 -9.002 +A1LZQ H8 H8 H H 0 -6.478 -2.472 -9.987 +A1LZQ H9 H9 H H 0 -6.659 -3.668 -8.973 +A1LZQ H10 H10 H H 0 -4.760 6.962 -7.301 +A1LZQ H11 H11 H H 0 -6.170 7.206 -6.487 +A1LZQ H12 H12 H H 0 -3.612 1.258 1.686 +A1LZQ H13 H13 H H 0 0.534 1.365 2.248 +A1LZQ H14 H14 H H 0 0.179 2.083 3.617 +A1LZQ H15 H15 H H 0 0.367 2.942 2.298 +A1LZQ H16 H16 H H 0 -3.783 -2.998 -3.813 +A1LZQ H17 H17 H H 0 -6.998 0.896 -7.530 +A1LZQ H18 H18 H H 0 -6.132 5.509 -3.465 +A1LZQ H19 H19 H H 0 -1.203 -2.688 -2.791 +A1LZQ H20 H20 H H 0 -0.718 -2.456 -1.296 +A1LZQ H21 H21 H H 0 -0.990 -1.211 -2.248 +A1LZQ H22 H22 H H 0 -5.910 -4.313 -6.550 +A1LZQ H23 H23 H H 0 -5.061 -4.341 -5.223 +A1LZQ H24 H24 H H 0 -4.343 -4.090 -6.612 +A1LZQ H25 H25 H H 0 -9.250 4.080 -7.112 +A1LZQ H26 H26 H H 0 -9.167 3.201 -5.789 +A1LZQ H27 H27 H H 0 -9.127 2.500 -7.214 +A1LZQ H28 H28 H H 0 -5.478 6.030 0.353 +A1LZQ H29 H29 H H 0 -6.131 6.348 -1.058 +A1LZQ H30 H30 H H 0 -4.580 6.592 -0.828 +A1LZQ H31 H31 H H 0 0.217 -0.999 2.979 +A1LZQ H37 H37 H H 0 1.070 -1.981 2.067 +A1LZQ H38 H38 H H 0 0.581 -2.254 4.771 +A1LZQ H39 H39 H H 0 1.840 -5.359 5.441 +A1LZQ H40 H40 H H 0 1.113 -4.126 6.087 +A1LZQ H41 H41 H H 0 3.090 -3.791 6.930 +A1LZQ H42 H42 H H 0 3.249 -2.925 5.617 +A1LZQ H43 H43 H H 0 4.374 -4.830 4.601 +A1LZQ H44 H44 H H 0 4.342 -5.538 6.013 +A1LZQ H45 H45 H H 0 6.426 -4.720 5.536 +A1LZQ H46 H46 H H 0 6.001 -1.955 5.763 +A1LZQ H47 H47 H H 0 5.537 -2.603 4.399 +A1LZQ H48 H48 H H 0 7.745 -3.335 3.990 +A1LZQ H49 H49 H H 0 8.220 -2.673 5.345 +A1LZQ H50 H50 H H 0 7.453 -0.532 4.356 +A1LZQ H51 H51 H H 0 7.621 0.845 2.429 +A1LZQ H52 H52 H H 0 8.547 0.401 1.237 +A1LZQ H53 H53 H H 0 10.449 0.880 2.533 +A1LZQ H54 H54 H H 0 9.522 1.319 3.733 +A1LZQ H55 H55 H H 0 9.038 2.844 1.454 +A1LZQ H56 H56 H H 0 10.550 2.935 1.881 +A1LZQ H57 H57 H H 0 9.348 4.770 2.647 +A1LZQ H58 H58 H H 0 7.673 4.715 4.249 +A1LZQ H59 H59 H H 0 7.742 3.133 4.325 +A1LZQ H60 H60 H H 0 7.224 3.841 3.004 +A1LZQ H61 H61 H H 0 1.359 -4.517 2.096 +A1LZQ H62 H62 H H 0 1.273 -5.714 3.116 +A1LZQ H63 H63 H H 0 2.652 -4.983 2.868 +A1LZQ H64 H64 H H 0 6.995 -3.670 7.577 +A1LZQ H65 H65 H H 0 5.945 -4.829 7.835 +A1LZQ H66 H66 H H 0 5.473 -3.316 7.837 +A1LZQ H67 H67 H H 0 9.354 -2.826 2.368 +A1LZQ H68 H68 H H 0 10.164 -1.625 1.754 +A1LZQ H69 H69 H H 0 8.829 -2.112 1.064 +A1LZQ H70 H70 H H 0 11.214 4.249 3.953 +A1LZQ H71 H71 H H 0 10.317 3.367 4.921 +A1LZQ H72 H72 H H 0 10.098 4.937 4.844 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +A1LZQ NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +A1LZQ ND N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +A1LZQ C1A C[5](C[5]C[5,5a]C[5])(C[5]C[5]CH)(N[5]C[5]){1|C<4>,1|N<2>,2|H<1>,4|C<3>} +A1LZQ C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){2|C<3>} +A1LZQ C1C C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|H<1>,2|C<3>} +A1LZQ C1D C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5]H){2|C<3>} +A1LZQ C2A C[5](C[5]C[5]N[5])(C[5]C[5]CH)(CCHH)(H){1|C<4>,2|C<3>} +A1LZQ C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +A1LZQ C2C C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H){1|C<3>} +A1LZQ C2D C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} +A1LZQ C3A C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H){1|C<3>} +A1LZQ C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO){1|C<3>} +A1LZQ C3C C[5](C[5]C[5]CH)(C[5]N[5]C)(CCH)(H){1|C<3>} +A1LZQ C3D C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){1|H<1>,3|C<3>} +A1LZQ C4A C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +A1LZQ C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +A1LZQ C4C C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +A1LZQ C4D C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a])(C[5]C[5]2){1|H<1>,1|N<2>,1|O<1>,2|C<3>,2|C<4>} +A1LZQ CAA C(C[5]C[5]2H)(CCHH)(H)2 +A1LZQ CAB C(C[5a]C[5a]2)(CH3)(O) +A1LZQ CAC C(C[5]C[5]2H)(CHH)(H) +A1LZQ CAD C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(O){1|C<4>,1|N<2>,2|C<3>} +A1LZQ CBA C(CC[5]HH)(COO)(H)2 +A1LZQ CBB C(CC[5a]O)(H)3 +A1LZQ CBC C(CC[5]H)(H)2 +A1LZQ CBD C[5](C[5]C[5,5a]C[5])(C[5]C[5,5a]O)(COO)(H){1|C<3>,1|C<4>,2|N<2>} +A1LZQ CED C(OC)(H)3 +A1LZQ CGA C(CCHH)(OC)(O) +A1LZQ CGD C(C[5]C[5]2H)(OC)(O) +A1LZQ CHA C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]CH){1|H<1>,1|O<1>,2|C<4>,3|C<3>} +A1LZQ CHB C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +A1LZQ CHC C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +A1LZQ CHD C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +A1LZQ CMA C(C[5]C[5]2H)(H)3 +A1LZQ CMB C(C[5a]C[5a]2)(H)3 +A1LZQ CMC C(C[5]C[5]2H)(H)3 +A1LZQ CMD C(C[5a]C[5,5a]C[5a])(H)3 +A1LZQ NA N[5](C[5]C[5]2)(C[5]C[5]C){1|C<3>,2|H<1>,3|C<4>} +A1LZQ NC N[5](C[5]C[5]C)2{1|C<3>,1|C<4>,2|H<1>} +A1LZQ O1A O(CCO) +A1LZQ O1D O(CC[5]O) +A1LZQ O2A O(CCHH)(CCO) +A1LZQ O2D O(CC[5]O)(CH3) +A1LZQ OBB O(CC[5a]C) +A1LZQ OBD O(C[5]C[5,5a]C[5]) +A1LZQ C1 C(CCH)(OC)(H)2 +A1LZQ C2 C(CHHO)(CCC)(H) +A1LZQ C3 C(CCHH)(CH3)(CCH) +A1LZQ C4 C(CCHH)(CCC)(H)2 +A1LZQ C5 C(CCHH)2(H)2 +A1LZQ C6 C(CCCH)(CCHH)(H)2 +A1LZQ C7 C(CCHH)2(CH3)(H) +A1LZQ C8 C(CCCH)(CCHH)(H)2 +A1LZQ C9 C(CCHH)(CCH)(H)2 +A1LZQ C10 C(CCHH)(CCC)(H) +A1LZQ C11 C(CCHH)(CH3)(CCH) +A1LZQ C12 C(CCHH)(CCC)(H)2 +A1LZQ C13 C(CCHH)2(H)2 +A1LZQ C14 C(CCCH)(CCHH)(H)2 +A1LZQ C15 C(CCHH)(CH3)2(H) +A1LZQ C16 C(CCCH)(H)3 +A1LZQ C17 C(CCC)(H)3 +A1LZQ C18 C(CCCH)(H)3 +A1LZQ C19 C(CCC)(H)3 +A1LZQ C20 C(CCCH)(H)3 +A1LZQ H33 H(C[5]C[5]2C) +A1LZQ H34 H(C[5]C[5]2C) +A1LZQ H35 H(C[5]C[5]2C) +A1LZQ H36 H(C[5]C[5]2C) +A1LZQ H1 H(CC[5]CH) +A1LZQ H2 H(CC[5]CH) +A1LZQ H3 H(CC[5]C) +A1LZQ H5 H(CCCH) +A1LZQ H6 H(CCCH) +A1LZQ H7 H(CCHH) +A1LZQ H8 H(CCHH) +A1LZQ H9 H(CCHH) +A1LZQ H10 H(CCH) +A1LZQ H11 H(CCH) +A1LZQ H12 H(C[5]C[5]2C) +A1LZQ H13 H(CHHO) +A1LZQ H14 H(CHHO) +A1LZQ H15 H(CHHO) +A1LZQ H16 H(CC[5a]C[5]) +A1LZQ H17 H(CC[5a]C[5]) +A1LZQ H18 H(CC[5a]C[5]) +A1LZQ H19 H(CC[5]HH) +A1LZQ H20 H(CC[5]HH) +A1LZQ H21 H(CC[5]HH) +A1LZQ H22 H(CC[5a]HH) +A1LZQ H23 H(CC[5a]HH) +A1LZQ H24 H(CC[5a]HH) +A1LZQ H25 H(CC[5]HH) +A1LZQ H26 H(CC[5]HH) +A1LZQ H27 H(CC[5]HH) +A1LZQ H28 H(CC[5a]HH) +A1LZQ H29 H(CC[5a]HH) +A1LZQ H30 H(CC[5a]HH) +A1LZQ H31 H(CCHO) +A1LZQ H37 H(CCHO) +A1LZQ H38 H(CCC) +A1LZQ H39 H(CCCH) +A1LZQ H40 H(CCCH) +A1LZQ H41 H(CCCH) +A1LZQ H42 H(CCCH) +A1LZQ H43 H(CCCH) +A1LZQ H44 H(CCCH) +A1LZQ H45 H(CC3) +A1LZQ H46 H(CCCH) +A1LZQ H47 H(CCCH) +A1LZQ H48 H(CCCH) +A1LZQ H49 H(CCCH) +A1LZQ H50 H(CCC) +A1LZQ H51 H(CCCH) +A1LZQ H52 H(CCCH) +A1LZQ H53 H(CCCH) +A1LZQ H54 H(CCCH) +A1LZQ H55 H(CCCH) +A1LZQ H56 H(CCCH) +A1LZQ H57 H(CC3) +A1LZQ H58 H(CCHH) +A1LZQ H59 H(CCHH) +A1LZQ H60 H(CCHH) +A1LZQ H61 H(CCHH) +A1LZQ H62 H(CCHH) +A1LZQ H63 H(CCHH) +A1LZQ H64 H(CCHH) +A1LZQ H65 H(CCHH) +A1LZQ H66 H(CCHH) +A1LZQ H67 H(CCHH) +A1LZQ H68 H(CCHH) +A1LZQ H69 H(CCHH) +A1LZQ H70 H(CCHH) +A1LZQ H71 H(CCHH) +A1LZQ H72 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +A1LZQ NB MG SINGLE n 2.13 0.09 2.13 0.09 +A1LZQ ND MG SINGLE n 2.13 0.09 2.13 0.09 +A1LZQ NA MG SINGLE n 2.13 0.09 2.13 0.09 +A1LZQ NC MG SINGLE n 2.13 0.09 2.13 0.09 +A1LZQ NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +A1LZQ NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +A1LZQ ND C1D SINGLE y 1.388 0.0200 1.388 0.0200 +A1LZQ ND C4D SINGLE y 1.388 0.0200 1.388 0.0200 +A1LZQ C1A C2A SINGLE n 1.510 0.0135 1.510 0.0135 +A1LZQ C1A CHA SINGLE n 1.381 0.0127 1.381 0.0127 +A1LZQ C1A NA DOUBLE n 1.369 0.0152 1.369 0.0152 +A1LZQ C1B C2B DOUBLE y 1.379 0.0175 1.379 0.0175 +A1LZQ C1B CHB SINGLE n 1.435 0.0190 1.435 0.0190 +A1LZQ C1C C2C SINGLE n 1.518 0.0114 1.518 0.0114 +A1LZQ C1C CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +A1LZQ C1C NC SINGLE n 1.365 0.0200 1.365 0.0200 +A1LZQ C1D C2D SINGLE y 1.403 0.0200 1.403 0.0200 +A1LZQ C1D CHD DOUBLE n 1.435 0.0190 1.435 0.0190 +A1LZQ C2A C3A SINGLE n 1.558 0.0100 1.558 0.0100 +A1LZQ C2A CAA SINGLE n 1.530 0.0133 1.530 0.0133 +A1LZQ C2B C3B SINGLE y 1.399 0.0200 1.399 0.0200 +A1LZQ C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +A1LZQ C2C C3C SINGLE n 1.542 0.0200 1.542 0.0200 +A1LZQ C2C CMC SINGLE n 1.521 0.0100 1.521 0.0100 +A1LZQ C2D C3D DOUBLE y 1.421 0.0200 1.421 0.0200 +A1LZQ C2D CMD SINGLE n 1.493 0.0100 1.493 0.0100 +A1LZQ C3A C4A SINGLE n 1.522 0.0143 1.522 0.0143 +A1LZQ C3A CMA SINGLE n 1.522 0.0172 1.522 0.0172 +A1LZQ C3B C4B DOUBLE y 1.402 0.0197 1.402 0.0197 +A1LZQ C3B CAB SINGLE n 1.466 0.0100 1.466 0.0100 +A1LZQ C3C C4C SINGLE n 1.519 0.0136 1.519 0.0136 +A1LZQ C3C CAC SINGLE n 1.503 0.0100 1.503 0.0100 +A1LZQ C3D C4D SINGLE y 1.395 0.0200 1.395 0.0200 +A1LZQ C3D CAD SINGLE n 1.467 0.0164 1.467 0.0164 +A1LZQ C4A CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +A1LZQ C4A NA SINGLE n 1.349 0.0124 1.349 0.0124 +A1LZQ C4B CHC SINGLE n 1.440 0.0200 1.440 0.0200 +A1LZQ C4C CHD SINGLE n 1.385 0.0200 1.385 0.0200 +A1LZQ C4C NC DOUBLE n 1.357 0.0200 1.357 0.0200 +A1LZQ C4D CHA DOUBLE n 1.461 0.0200 1.461 0.0200 +A1LZQ CAA CBA SINGLE n 1.526 0.0118 1.526 0.0118 +A1LZQ CAB CBB SINGLE n 1.495 0.0200 1.495 0.0200 +A1LZQ CAB OBB DOUBLE n 1.227 0.0200 1.227 0.0200 +A1LZQ CAC CBC DOUBLE n 1.297 0.0200 1.297 0.0200 +A1LZQ CAD CBD SINGLE n 1.579 0.0100 1.579 0.0100 +A1LZQ CAD OBD DOUBLE n 1.223 0.0100 1.223 0.0100 +A1LZQ CBA CGA SINGLE n 1.498 0.0167 1.498 0.0167 +A1LZQ CBD CGD SINGLE n 1.518 0.0100 1.518 0.0100 +A1LZQ CBD CHA SINGLE n 1.518 0.0100 1.518 0.0100 +A1LZQ CED O2D SINGLE n 1.449 0.0100 1.449 0.0100 +A1LZQ CGA O1A DOUBLE n 1.205 0.0181 1.205 0.0181 +A1LZQ CGA O2A SINGLE n 1.343 0.0157 1.343 0.0157 +A1LZQ CGD O1D DOUBLE n 1.200 0.0109 1.200 0.0109 +A1LZQ CGD O2D SINGLE n 1.331 0.0167 1.331 0.0167 +A1LZQ O2A C1 SINGLE n 1.447 0.0143 1.447 0.0143 +A1LZQ C1 C2 SINGLE n 1.481 0.0200 1.481 0.0200 +A1LZQ C2 C3 DOUBLE n 1.330 0.0100 1.330 0.0100 +A1LZQ C3 C4 SINGLE n 1.510 0.0101 1.510 0.0101 +A1LZQ C4 C5 SINGLE n 1.515 0.0200 1.515 0.0200 +A1LZQ C5 C6 SINGLE n 1.518 0.0200 1.518 0.0200 +A1LZQ C6 C7 SINGLE n 1.516 0.0200 1.516 0.0200 +A1LZQ C7 C8 SINGLE n 1.525 0.0200 1.525 0.0200 +A1LZQ C8 C9 SINGLE n 1.528 0.0100 1.528 0.0100 +A1LZQ C9 C10 SINGLE n 1.501 0.0100 1.501 0.0100 +A1LZQ C10 C11 DOUBLE n 1.334 0.0100 1.334 0.0100 +A1LZQ C11 C12 SINGLE n 1.510 0.0101 1.510 0.0101 +A1LZQ C12 C13 SINGLE n 1.515 0.0200 1.515 0.0200 +A1LZQ C13 C14 SINGLE n 1.518 0.0200 1.518 0.0200 +A1LZQ C14 C15 SINGLE n 1.508 0.0200 1.508 0.0200 +A1LZQ C15 C16 SINGLE n 1.519 0.0200 1.519 0.0200 +A1LZQ C3 C17 SINGLE n 1.506 0.0100 1.506 0.0100 +A1LZQ C7 C18 SINGLE n 1.524 0.0200 1.524 0.0200 +A1LZQ C11 C19 SINGLE n 1.506 0.0100 1.506 0.0100 +A1LZQ C15 C20 SINGLE n 1.519 0.0200 1.519 0.0200 +A1LZQ C2A H33 SINGLE n 1.092 0.0100 0.992 0.0161 +A1LZQ C2C H34 SINGLE n 1.092 0.0100 0.995 0.0101 +A1LZQ C3A H35 SINGLE n 1.092 0.0100 0.994 0.0103 +A1LZQ C3C H36 SINGLE n 1.092 0.0100 0.990 0.0200 +A1LZQ CAA H1 SINGLE n 1.092 0.0100 0.985 0.0191 +A1LZQ CAA H2 SINGLE n 1.092 0.0100 0.985 0.0191 +A1LZQ CAC H3 SINGLE n 1.085 0.0150 0.948 0.0200 +A1LZQ CBA H5 SINGLE n 1.092 0.0100 0.981 0.0172 +A1LZQ CBA H6 SINGLE n 1.092 0.0100 0.981 0.0172 +A1LZQ CBB H7 SINGLE n 1.092 0.0100 0.967 0.0175 +A1LZQ CBB H8 SINGLE n 1.092 0.0100 0.967 0.0175 +A1LZQ CBB H9 SINGLE n 1.092 0.0100 0.967 0.0175 +A1LZQ CBC H10 SINGLE n 1.085 0.0150 0.951 0.0200 +A1LZQ CBC H11 SINGLE n 1.085 0.0150 0.951 0.0200 +A1LZQ CBD H12 SINGLE n 1.092 0.0100 0.995 0.0100 +A1LZQ CED H13 SINGLE n 1.092 0.0100 0.971 0.0163 +A1LZQ CED H14 SINGLE n 1.092 0.0100 0.971 0.0163 +A1LZQ CED H15 SINGLE n 1.092 0.0100 0.971 0.0163 +A1LZQ CHB H16 SINGLE n 1.085 0.0150 0.944 0.0100 +A1LZQ CHC H17 SINGLE n 1.085 0.0150 0.944 0.0100 +A1LZQ CHD H18 SINGLE n 1.085 0.0150 0.944 0.0100 +A1LZQ CMA H19 SINGLE n 1.092 0.0100 0.975 0.0200 +A1LZQ CMA H20 SINGLE n 1.092 0.0100 0.975 0.0200 +A1LZQ CMA H21 SINGLE n 1.092 0.0100 0.975 0.0200 +A1LZQ CMB H22 SINGLE n 1.092 0.0100 0.971 0.0135 +A1LZQ CMB H23 SINGLE n 1.092 0.0100 0.971 0.0135 +A1LZQ CMB H24 SINGLE n 1.092 0.0100 0.971 0.0135 +A1LZQ CMC H25 SINGLE n 1.092 0.0100 0.975 0.0200 +A1LZQ CMC H26 SINGLE n 1.092 0.0100 0.975 0.0200 +A1LZQ CMC H27 SINGLE n 1.092 0.0100 0.975 0.0200 +A1LZQ CMD H28 SINGLE n 1.092 0.0100 0.972 0.0113 +A1LZQ CMD H29 SINGLE n 1.092 0.0100 0.972 0.0113 +A1LZQ CMD H30 SINGLE n 1.092 0.0100 0.972 0.0113 +A1LZQ C1 H31 SINGLE n 1.092 0.0100 0.982 0.0200 +A1LZQ C1 H37 SINGLE n 1.092 0.0100 0.982 0.0200 +A1LZQ C2 H38 SINGLE n 1.085 0.0150 0.943 0.0155 +A1LZQ C4 H39 SINGLE n 1.092 0.0100 0.977 0.0121 +A1LZQ C4 H40 SINGLE n 1.092 0.0100 0.977 0.0121 +A1LZQ C5 H41 SINGLE n 1.092 0.0100 0.982 0.0161 +A1LZQ C5 H42 SINGLE n 1.092 0.0100 0.982 0.0161 +A1LZQ C6 H43 SINGLE n 1.092 0.0100 0.982 0.0111 +A1LZQ C6 H44 SINGLE n 1.092 0.0100 0.982 0.0111 +A1LZQ C7 H45 SINGLE n 1.092 0.0100 0.994 0.0103 +A1LZQ C8 H46 SINGLE n 1.092 0.0100 0.982 0.0192 +A1LZQ C8 H47 SINGLE n 1.092 0.0100 0.982 0.0192 +A1LZQ C9 H48 SINGLE n 1.092 0.0100 0.981 0.0200 +A1LZQ C9 H49 SINGLE n 1.092 0.0100 0.981 0.0200 +A1LZQ C10 H50 SINGLE n 1.085 0.0150 0.949 0.0200 +A1LZQ C12 H51 SINGLE n 1.092 0.0100 0.977 0.0121 +A1LZQ C12 H52 SINGLE n 1.092 0.0100 0.977 0.0121 +A1LZQ C13 H53 SINGLE n 1.092 0.0100 0.982 0.0161 +A1LZQ C13 H54 SINGLE n 1.092 0.0100 0.982 0.0161 +A1LZQ C14 H55 SINGLE n 1.092 0.0100 0.982 0.0111 +A1LZQ C14 H56 SINGLE n 1.092 0.0100 0.982 0.0111 +A1LZQ C15 H57 SINGLE n 1.092 0.0100 0.992 0.0164 +A1LZQ C16 H58 SINGLE n 1.092 0.0100 0.972 0.0156 +A1LZQ C16 H59 SINGLE n 1.092 0.0100 0.972 0.0156 +A1LZQ C16 H60 SINGLE n 1.092 0.0100 0.972 0.0156 +A1LZQ C17 H61 SINGLE n 1.092 0.0100 0.969 0.0191 +A1LZQ C17 H62 SINGLE n 1.092 0.0100 0.969 0.0191 +A1LZQ C17 H63 SINGLE n 1.092 0.0100 0.969 0.0191 +A1LZQ C18 H64 SINGLE n 1.092 0.0100 0.972 0.0156 +A1LZQ C18 H65 SINGLE n 1.092 0.0100 0.972 0.0156 +A1LZQ C18 H66 SINGLE n 1.092 0.0100 0.972 0.0156 +A1LZQ C19 H67 SINGLE n 1.092 0.0100 0.969 0.0191 +A1LZQ C19 H68 SINGLE n 1.092 0.0100 0.969 0.0191 +A1LZQ C19 H69 SINGLE n 1.092 0.0100 0.969 0.0191 +A1LZQ C20 H70 SINGLE n 1.092 0.0100 0.972 0.0156 +A1LZQ C20 H71 SINGLE n 1.092 0.0100 0.972 0.0156 +A1LZQ C20 H72 SINGLE n 1.092 0.0100 0.972 0.0156 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +A1LZQ MG NB C1B 127.1020 5.0 +A1LZQ MG NB C4B 127.1020 5.0 +A1LZQ MG ND C1D 126.8340 5.0 +A1LZQ MG ND C4D 126.8340 5.0 +A1LZQ MG NA C1A 125.9545 5.0 +A1LZQ MG NA C4A 125.9545 5.0 +A1LZQ MG NC C1C 125.6290 5.0 +A1LZQ MG NC C4C 125.6290 5.0 +A1LZQ C1B NB C4B 105.796 3.00 +A1LZQ C1D ND C4D 106.332 3.00 +A1LZQ C2A C1A CHA 125.976 1.50 +A1LZQ C2A C1A NA 113.172 1.50 +A1LZQ CHA C1A NA 120.852 1.50 +A1LZQ NB C1B C2B 109.291 1.50 +A1LZQ NB C1B CHB 122.477 3.00 +A1LZQ C2B C1B CHB 128.232 3.00 +A1LZQ C2C C1C CHC 121.744 2.05 +A1LZQ C2C C1C NC 112.663 1.78 +A1LZQ CHC C1C NC 125.593 3.00 +A1LZQ ND C1D C2D 109.090 1.50 +A1LZQ ND C1D CHD 122.578 3.00 +A1LZQ C2D C1D CHD 128.332 3.00 +A1LZQ C1A C2A C3A 101.706 1.50 +A1LZQ C1A C2A CAA 112.476 3.00 +A1LZQ C1A C2A H33 110.823 3.00 +A1LZQ C3A C2A CAA 112.326 3.00 +A1LZQ C3A C2A H33 110.493 3.00 +A1LZQ CAA C2A H33 108.352 2.14 +A1LZQ C1B C2B C3B 108.186 3.00 +A1LZQ C1B C2B CMB 125.622 1.50 +A1LZQ C3B C2B CMB 126.192 1.55 +A1LZQ C1C C2C C3C 103.889 3.00 +A1LZQ C1C C2C CMC 112.951 1.50 +A1LZQ C1C C2C H34 110.632 3.00 +A1LZQ C3C C2C CMC 113.530 3.00 +A1LZQ C3C C2C H34 108.266 1.50 +A1LZQ CMC C2C H34 106.927 3.00 +A1LZQ C1D C2D C3D 107.688 3.00 +A1LZQ C1D C2D CMD 126.278 3.00 +A1LZQ C3D C2D CMD 126.034 2.54 +A1LZQ C2A C3A C4A 101.953 1.50 +A1LZQ C2A C3A CMA 112.414 1.50 +A1LZQ C2A C3A H35 110.907 3.00 +A1LZQ C4A C3A CMA 112.951 1.50 +A1LZQ C4A C3A H35 110.632 3.00 +A1LZQ CMA C3A H35 106.927 3.00 +A1LZQ C2B C3B C4B 107.432 3.00 +A1LZQ C2B C3B CAB 128.774 3.00 +A1LZQ C4B C3B CAB 123.794 3.00 +A1LZQ C2C C3C C4C 103.889 3.00 +A1LZQ C2C C3C CAC 112.109 2.35 +A1LZQ C2C C3C H36 108.093 2.02 +A1LZQ C4C C3C CAC 110.222 2.67 +A1LZQ C4C C3C H36 109.201 1.50 +A1LZQ CAC C3C H36 109.134 1.50 +A1LZQ C2D C3D C4D 108.166 3.00 +A1LZQ C2D C3D CAD 143.238 2.44 +A1LZQ C4D C3D CAD 108.596 3.00 +A1LZQ C3A C4A CHB 122.183 2.05 +A1LZQ C3A C4A NA 113.574 1.50 +A1LZQ CHB C4A NA 124.242 1.50 +A1LZQ NB C4B C3B 109.294 2.29 +A1LZQ NB C4B CHC 121.757 3.00 +A1LZQ C3B C4B CHC 128.949 3.00 +A1LZQ C3C C4C CHD 124.120 3.00 +A1LZQ C3C C4C NC 111.891 2.95 +A1LZQ CHD C4C NC 123.989 3.00 +A1LZQ ND C4D C3D 108.723 3.00 +A1LZQ ND C4D CHA 138.344 3.00 +A1LZQ C3D C4D CHA 112.932 3.00 +A1LZQ C2A CAA CBA 114.776 1.50 +A1LZQ C2A CAA H1 108.647 1.50 +A1LZQ C2A CAA H2 108.647 1.50 +A1LZQ CBA CAA H1 108.901 1.50 +A1LZQ CBA CAA H2 108.901 1.50 +A1LZQ H1 CAA H2 107.711 1.50 +A1LZQ C3B CAB CBB 119.704 1.52 +A1LZQ C3B CAB OBB 120.779 1.85 +A1LZQ CBB CAB OBB 119.517 1.72 +A1LZQ C3C CAC CBC 125.641 2.71 +A1LZQ C3C CAC H3 117.486 3.00 +A1LZQ CBC CAC H3 116.873 2.52 +A1LZQ C3D CAD CBD 106.575 1.50 +A1LZQ C3D CAD OBD 130.496 1.50 +A1LZQ CBD CAD OBD 122.928 1.50 +A1LZQ CAA CBA CGA 112.753 3.00 +A1LZQ CAA CBA H5 108.907 1.50 +A1LZQ CAA CBA H6 108.907 1.50 +A1LZQ CGA CBA H5 108.908 1.50 +A1LZQ CGA CBA H6 108.908 1.50 +A1LZQ H5 CBA H6 107.539 1.50 +A1LZQ CAB CBB H7 109.479 1.50 +A1LZQ CAB CBB H8 109.479 1.50 +A1LZQ CAB CBB H9 109.479 1.50 +A1LZQ H7 CBB H8 109.388 2.41 +A1LZQ H7 CBB H9 109.388 2.41 +A1LZQ H8 CBB H9 109.388 2.41 +A1LZQ CAC CBC H10 120.079 1.91 +A1LZQ CAC CBC H11 120.089 1.91 +A1LZQ H10 CBC H11 119.852 1.50 +A1LZQ CAD CBD CGD 108.936 3.00 +A1LZQ CAD CBD CHA 104.366 1.50 +A1LZQ CAD CBD H12 112.478 3.00 +A1LZQ CGD CBD CHA 112.379 1.50 +A1LZQ CGD CBD H12 108.997 2.84 +A1LZQ CHA CBD H12 109.659 1.50 +A1LZQ O2D CED H13 109.385 1.50 +A1LZQ O2D CED H14 109.385 1.50 +A1LZQ O2D CED H15 109.385 1.50 +A1LZQ H13 CED H14 109.526 2.98 +A1LZQ H13 CED H15 109.526 2.98 +A1LZQ H14 CED H15 109.526 2.98 +A1LZQ CBA CGA O1A 125.336 1.50 +A1LZQ CBA CGA O2A 111.652 1.50 +A1LZQ O1A CGA O2A 123.012 1.56 +A1LZQ CBD CGD O1D 124.250 1.50 +A1LZQ CBD CGD O2D 112.094 1.50 +A1LZQ O1D CGD O2D 123.655 1.75 +A1LZQ C1A CHA C4D 128.223 3.00 +A1LZQ C1A CHA CBD 126.054 1.50 +A1LZQ C4D CHA CBD 105.724 1.50 +A1LZQ C1B CHB C4A 126.280 3.00 +A1LZQ C1B CHB H16 116.999 3.00 +A1LZQ C4A CHB H16 116.721 1.50 +A1LZQ C1C CHC C4B 126.280 3.00 +A1LZQ C1C CHC H17 116.721 1.50 +A1LZQ C4B CHC H17 116.999 3.00 +A1LZQ C1D CHD C4C 126.280 3.00 +A1LZQ C1D CHD H18 116.999 3.00 +A1LZQ C4C CHD H18 116.721 1.50 +A1LZQ C3A CMA H19 109.886 1.50 +A1LZQ C3A CMA H20 109.886 1.50 +A1LZQ C3A CMA H21 109.886 1.50 +A1LZQ H19 CMA H20 109.374 2.18 +A1LZQ H19 CMA H21 109.374 2.18 +A1LZQ H20 CMA H21 109.374 2.18 +A1LZQ C2B CMB H22 109.572 1.50 +A1LZQ C2B CMB H23 109.572 1.50 +A1LZQ C2B CMB H24 109.572 1.50 +A1LZQ H22 CMB H23 109.322 1.87 +A1LZQ H22 CMB H24 109.322 1.87 +A1LZQ H23 CMB H24 109.322 1.87 +A1LZQ C2C CMC H25 109.886 1.50 +A1LZQ C2C CMC H26 109.886 1.50 +A1LZQ C2C CMC H27 109.886 1.50 +A1LZQ H25 CMC H26 109.374 2.18 +A1LZQ H25 CMC H27 109.374 2.18 +A1LZQ H26 CMC H27 109.374 2.18 +A1LZQ C2D CMD H28 109.553 1.50 +A1LZQ C2D CMD H29 109.553 1.50 +A1LZQ C2D CMD H30 109.553 1.50 +A1LZQ H28 CMD H29 109.464 1.50 +A1LZQ H28 CMD H30 109.464 1.50 +A1LZQ H29 CMD H30 109.464 1.50 +A1LZQ C1A NA C4A 108.091 1.50 +A1LZQ C1C NC C4C 108.742 1.50 +A1LZQ CGA O2A C1 116.186 3.00 +A1LZQ CED O2D CGD 116.110 1.50 +A1LZQ O2A C1 C2 109.743 3.00 +A1LZQ O2A C1 H31 109.337 1.50 +A1LZQ O2A C1 H37 109.337 1.50 +A1LZQ C2 C1 H31 109.744 1.70 +A1LZQ C2 C1 H37 109.744 1.70 +A1LZQ H31 C1 H37 108.530 1.50 +A1LZQ C1 C2 C3 126.687 1.50 +A1LZQ C1 C2 H38 116.859 3.00 +A1LZQ C3 C2 H38 116.454 1.50 +A1LZQ C2 C3 C4 121.464 3.00 +A1LZQ C2 C3 C17 123.136 3.00 +A1LZQ C4 C3 C17 115.400 1.50 +A1LZQ C3 C4 C5 113.665 2.18 +A1LZQ C3 C4 H39 108.787 1.50 +A1LZQ C3 C4 H40 108.787 1.50 +A1LZQ C5 C4 H39 108.443 1.50 +A1LZQ C5 C4 H40 108.443 1.50 +A1LZQ H39 C4 H40 107.670 1.50 +A1LZQ C4 C5 C6 113.945 2.56 +A1LZQ C4 C5 H41 108.455 2.25 +A1LZQ C4 C5 H42 108.455 2.25 +A1LZQ C6 C5 H41 108.686 1.50 +A1LZQ C6 C5 H42 108.686 1.50 +A1LZQ H41 C5 H42 107.566 1.82 +A1LZQ C5 C6 C7 113.555 1.50 +A1LZQ C5 C6 H43 108.411 1.50 +A1LZQ C5 C6 H44 108.411 1.50 +A1LZQ C7 C6 H43 108.535 1.50 +A1LZQ C7 C6 H44 108.535 1.50 +A1LZQ H43 C6 H44 107.516 1.50 +A1LZQ C6 C7 C8 112.181 3.00 +A1LZQ C6 C7 C18 111.582 1.50 +A1LZQ C6 C7 H45 106.964 2.50 +A1LZQ C8 C7 C18 111.582 1.50 +A1LZQ C8 C7 H45 106.964 2.50 +A1LZQ C18 C7 H45 108.047 1.59 +A1LZQ C7 C8 C9 114.547 3.00 +A1LZQ C7 C8 H46 108.535 1.50 +A1LZQ C7 C8 H47 108.535 1.50 +A1LZQ C9 C8 H46 108.517 1.50 +A1LZQ C9 C8 H47 108.517 1.50 +A1LZQ H46 C8 H47 107.516 1.50 +A1LZQ C8 C9 C10 111.944 1.50 +A1LZQ C8 C9 H48 108.970 1.50 +A1LZQ C8 C9 H49 108.970 1.50 +A1LZQ C10 C9 H48 109.189 1.50 +A1LZQ C10 C9 H49 109.189 1.50 +A1LZQ H48 C9 H49 107.682 2.95 +A1LZQ C9 C10 C11 128.138 1.50 +A1LZQ C9 C10 H50 115.645 2.32 +A1LZQ C11 C10 H50 116.218 1.50 +A1LZQ C10 C11 C12 121.019 1.50 +A1LZQ C10 C11 C19 123.875 1.50 +A1LZQ C12 C11 C19 115.106 1.50 +A1LZQ C11 C12 C13 113.665 2.18 +A1LZQ C11 C12 H51 108.787 1.50 +A1LZQ C11 C12 H52 108.787 1.50 +A1LZQ C13 C12 H51 108.443 1.50 +A1LZQ C13 C12 H52 108.443 1.50 +A1LZQ H51 C12 H52 107.670 1.50 +A1LZQ C12 C13 C14 113.945 2.56 +A1LZQ C12 C13 H53 108.455 2.25 +A1LZQ C12 C13 H54 108.455 2.25 +A1LZQ C14 C13 H53 108.686 1.50 +A1LZQ C14 C13 H54 108.686 1.50 +A1LZQ H53 C13 H54 107.566 1.82 +A1LZQ C13 C14 C15 115.401 1.50 +A1LZQ C13 C14 H55 108.411 1.50 +A1LZQ C13 C14 H56 108.411 1.50 +A1LZQ C15 C14 H55 108.450 1.50 +A1LZQ C15 C14 H56 108.450 1.50 +A1LZQ H55 C14 H56 107.516 1.50 +A1LZQ C14 C15 C16 111.499 3.00 +A1LZQ C14 C15 C20 111.499 3.00 +A1LZQ C14 C15 H57 107.743 1.50 +A1LZQ C16 C15 C20 110.647 1.82 +A1LZQ C16 C15 H57 107.962 1.81 +A1LZQ C20 C15 H57 107.962 1.81 +A1LZQ C15 C16 H58 109.527 1.50 +A1LZQ C15 C16 H59 109.527 1.50 +A1LZQ C15 C16 H60 109.527 1.50 +A1LZQ H58 C16 H59 109.390 1.50 +A1LZQ H58 C16 H60 109.390 1.50 +A1LZQ H59 C16 H60 109.390 1.50 +A1LZQ C3 C17 H61 109.593 1.50 +A1LZQ C3 C17 H62 109.593 1.50 +A1LZQ C3 C17 H63 109.593 1.50 +A1LZQ H61 C17 H62 109.310 2.16 +A1LZQ H61 C17 H63 109.310 2.16 +A1LZQ H62 C17 H63 109.310 2.16 +A1LZQ C7 C18 H64 109.709 1.50 +A1LZQ C7 C18 H65 109.709 1.50 +A1LZQ C7 C18 H66 109.709 1.50 +A1LZQ H64 C18 H65 109.390 1.50 +A1LZQ H64 C18 H66 109.390 1.50 +A1LZQ H65 C18 H66 109.390 1.50 +A1LZQ C11 C19 H67 109.593 1.50 +A1LZQ C11 C19 H68 109.593 1.50 +A1LZQ C11 C19 H69 109.593 1.50 +A1LZQ H67 C19 H68 109.310 2.16 +A1LZQ H67 C19 H69 109.310 2.16 +A1LZQ H68 C19 H69 109.310 2.16 +A1LZQ C15 C20 H70 109.527 1.50 +A1LZQ C15 C20 H71 109.527 1.50 +A1LZQ C15 C20 H72 109.527 1.50 +A1LZQ H70 C20 H71 109.390 1.50 +A1LZQ H70 C20 H72 109.390 1.50 +A1LZQ H71 C20 H72 109.390 1.50 +A1LZQ NB MG ND 180.0 5.0 +A1LZQ NB MG NA 90.0 5.0 +A1LZQ NB MG NC 90.0 5.0 +A1LZQ ND MG NA 90.0 5.0 +A1LZQ ND MG NC 90.0 5.0 +A1LZQ NA MG NC 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +A1LZQ const_0 CHC C4B NB C1B 180.000 0.0 1 +A1LZQ const_1 CHB C1B NB C4B 180.000 0.0 1 +A1LZQ sp2_sp3_1 CHB C4A C3A CMA -60.000 20.0 6 +A1LZQ sp3_sp3_1 C2A C3A CMA H19 180.000 10.0 3 +A1LZQ const_2 CAB C3B C4B CHC 0.000 0.0 1 +A1LZQ sp2_sp2_1 C2B C3B CAB CBB 180.000 5.0 2 +A1LZQ sp2_sp3_2 CHD C4C C3C CAC -60.000 20.0 6 +A1LZQ sp2_sp3_3 CBC CAC C3C C2C 0.000 20.0 6 +A1LZQ const_3 C2D C3D C4D ND 0.000 0.0 1 +A1LZQ sp2_sp2_2 C2D C3D CAD OBD 0.000 5.0 1 +A1LZQ sp2_sp2_3 C3A C4A CHB C1B 180.000 5.0 2 +A1LZQ sp2_sp2_4 CHB C4A NA C1A 180.000 5.0 1 +A1LZQ sp2_sp2_5 NB C4B CHC C1C 0.000 5.0 2 +A1LZQ sp2_sp2_6 C3C C4C CHD C1D 180.000 5.0 2 +A1LZQ sp2_sp2_7 CHD C4C NC C1C 180.000 5.0 1 +A1LZQ sp2_sp2_8 ND C4D CHA C1A 0.000 5.0 1 +A1LZQ sp3_sp3_2 C2A CAA CBA CGA 180.000 10.0 3 +A1LZQ sp2_sp3_4 OBB CAB CBB H7 180.000 20.0 6 +A1LZQ const_4 C3D C4D ND C1D 0.000 0.0 1 +A1LZQ const_5 CHD C1D ND C4D 180.000 0.0 1 +A1LZQ sp2_sp2_9 C3C CAC CBC H10 180.000 5.0 2 +A1LZQ sp2_sp3_5 OBD CAD CBD CGD -60.000 20.0 6 +A1LZQ sp2_sp3_6 O1A CGA CBA CAA 120.000 20.0 6 +A1LZQ sp2_sp3_7 O1D CGD CBD CAD 0.000 20.0 6 +A1LZQ sp2_sp3_8 C1A CHA CBD CGD -60.000 20.0 6 +A1LZQ sp2_sp3_9 H13 CED O2D CGD -60.000 20.0 3 +A1LZQ sp2_sp2_10 CBA CGA O2A C1 180.000 5.0 2 +A1LZQ sp2_sp2_11 O1D CGD O2D CED 0.000 5.0 2 +A1LZQ sp2_sp2_12 C2A C1A CHA C4D 0.000 5.0 2 +A1LZQ sp2_sp2_13 C2A C1A NA C4A 0.000 5.0 1 +A1LZQ sp2_sp3_10 CHA C1A C2A CAA -60.000 20.0 6 +A1LZQ sp2_sp2_14 NB C1B CHB C4A 0.000 5.0 2 +A1LZQ const_6 CHB C1B C2B CMB 0.000 0.0 1 +A1LZQ sp2_sp3_11 C2 C1 O2A CGA 180.000 20.0 3 +A1LZQ sp2_sp3_12 C3 C2 C1 O2A 120.000 20.0 6 +A1LZQ sp2_sp2_15 C1 C2 C3 C4 180.000 5.0 2 +A1LZQ sp2_sp3_13 C2 C3 C4 C5 120.000 20.0 6 +A1LZQ sp2_sp3_14 C2 C3 C17 H61 0.000 20.0 6 +A1LZQ sp3_sp3_3 C3 C4 C5 C6 180.000 10.0 3 +A1LZQ sp3_sp3_4 C4 C5 C6 C7 180.000 10.0 3 +A1LZQ sp2_sp2_16 C2C C1C CHC C4B 180.000 5.0 2 +A1LZQ sp2_sp2_17 CHC C1C NC C4C 180.000 5.0 1 +A1LZQ sp2_sp3_15 CHC C1C C2C CMC -60.000 20.0 6 +A1LZQ sp3_sp3_5 C5 C6 C7 C8 180.000 10.0 3 +A1LZQ sp3_sp3_6 C6 C7 C8 C9 180.000 10.0 3 +A1LZQ sp3_sp3_7 H64 C18 C7 C6 180.000 10.0 3 +A1LZQ sp3_sp3_8 C7 C8 C9 C10 180.000 10.0 3 +A1LZQ sp2_sp3_16 C11 C10 C9 C8 120.000 20.0 6 +A1LZQ sp2_sp2_18 C9 C10 C11 C12 180.000 5.0 2 +A1LZQ sp2_sp3_17 C10 C11 C12 C13 120.000 20.0 6 +A1LZQ sp2_sp3_18 C10 C11 C19 H67 0.000 20.0 6 +A1LZQ sp3_sp3_9 C11 C12 C13 C14 180.000 10.0 3 +A1LZQ sp3_sp3_10 C12 C13 C14 C15 180.000 10.0 3 +A1LZQ sp3_sp3_11 C13 C14 C15 C16 -60.000 10.0 3 +A1LZQ sp3_sp3_12 C14 C15 C16 H58 180.000 10.0 3 +A1LZQ sp3_sp3_13 C14 C15 C20 H70 60.000 10.0 3 +A1LZQ sp2_sp2_19 ND C1D CHD C4C 0.000 5.0 2 +A1LZQ const_7 CHD C1D C2D CMD 0.000 0.0 1 +A1LZQ sp3_sp3_14 CAA C2A C3A CMA -60.000 10.0 3 +A1LZQ sp3_sp3_15 C1A C2A CAA CBA 180.000 10.0 3 +A1LZQ const_8 CMB C2B C3B CAB 0.000 0.0 1 +A1LZQ sp2_sp3_19 C1B C2B CMB H22 150.000 20.0 6 +A1LZQ sp3_sp3_16 CMC C2C C3C CAC -60.000 10.0 3 +A1LZQ sp3_sp3_17 C1C C2C CMC H25 180.000 10.0 3 +A1LZQ const_9 CMD C2D C3D C4D 180.000 0.0 1 +A1LZQ sp2_sp3_20 C1D C2D CMD H28 150.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +A1LZQ chir_1 C2A C1A C3A CAA positive +A1LZQ chir_2 C2C C1C C3C CMC positive +A1LZQ chir_3 C3A C4A C2A CMA positive +A1LZQ chir_4 C3C C4C C2C CAC positive +A1LZQ chir_5 CBD CGD CAD CHA negative +A1LZQ chir_6 C7 C8 C6 C18 positive +A1LZQ chir_7 C15 C14 C16 C20 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +A1LZQ plan-21 MG 0.060 +A1LZQ plan-21 NB 0.060 +A1LZQ plan-21 C1B 0.060 +A1LZQ plan-21 C4B 0.060 +A1LZQ plan-22 MG 0.060 +A1LZQ plan-22 ND 0.060 +A1LZQ plan-22 C1D 0.060 +A1LZQ plan-22 C4D 0.060 +A1LZQ plan-23 MG 0.060 +A1LZQ plan-23 NA 0.060 +A1LZQ plan-23 C1A 0.060 +A1LZQ plan-23 C4A 0.060 +A1LZQ plan-24 MG 0.060 +A1LZQ plan-24 NC 0.060 +A1LZQ plan-24 C1C 0.060 +A1LZQ plan-24 C4C 0.060 +A1LZQ plan-1 C1B 0.020 +A1LZQ plan-1 C2B 0.020 +A1LZQ plan-1 C3B 0.020 +A1LZQ plan-1 C4B 0.020 +A1LZQ plan-1 CAB 0.020 +A1LZQ plan-1 CHB 0.020 +A1LZQ plan-1 CHC 0.020 +A1LZQ plan-1 CMB 0.020 +A1LZQ plan-1 NB 0.020 +A1LZQ plan-2 C1D 0.020 +A1LZQ plan-2 C2D 0.020 +A1LZQ plan-2 C3D 0.020 +A1LZQ plan-2 C4D 0.020 +A1LZQ plan-2 CAD 0.020 +A1LZQ plan-2 CHA 0.020 +A1LZQ plan-2 CHD 0.020 +A1LZQ plan-2 CMD 0.020 +A1LZQ plan-2 ND 0.020 +A1LZQ plan-3 C1A 0.020 +A1LZQ plan-3 C2A 0.020 +A1LZQ plan-3 CHA 0.020 +A1LZQ plan-3 NA 0.020 +A1LZQ plan-4 C1C 0.020 +A1LZQ plan-4 C2C 0.020 +A1LZQ plan-4 CHC 0.020 +A1LZQ plan-4 NC 0.020 +A1LZQ plan-5 C3A 0.020 +A1LZQ plan-5 C4A 0.020 +A1LZQ plan-5 CHB 0.020 +A1LZQ plan-5 NA 0.020 +A1LZQ plan-6 C3C 0.020 +A1LZQ plan-6 C4C 0.020 +A1LZQ plan-6 CHD 0.020 +A1LZQ plan-6 NC 0.020 +A1LZQ plan-7 C3B 0.020 +A1LZQ plan-7 CAB 0.020 +A1LZQ plan-7 CBB 0.020 +A1LZQ plan-7 OBB 0.020 +A1LZQ plan-8 C3C 0.020 +A1LZQ plan-8 CAC 0.020 +A1LZQ plan-8 CBC 0.020 +A1LZQ plan-8 H3 0.020 +A1LZQ plan-9 C3D 0.020 +A1LZQ plan-9 CAD 0.020 +A1LZQ plan-9 CBD 0.020 +A1LZQ plan-9 OBD 0.020 +A1LZQ plan-10 CAC 0.020 +A1LZQ plan-10 CBC 0.020 +A1LZQ plan-10 H10 0.020 +A1LZQ plan-10 H11 0.020 +A1LZQ plan-11 CBA 0.020 +A1LZQ plan-11 CGA 0.020 +A1LZQ plan-11 O1A 0.020 +A1LZQ plan-11 O2A 0.020 +A1LZQ plan-12 CBD 0.020 +A1LZQ plan-12 CGD 0.020 +A1LZQ plan-12 O1D 0.020 +A1LZQ plan-12 O2D 0.020 +A1LZQ plan-13 C1A 0.020 +A1LZQ plan-13 C4D 0.020 +A1LZQ plan-13 CBD 0.020 +A1LZQ plan-13 CHA 0.020 +A1LZQ plan-14 C1B 0.020 +A1LZQ plan-14 C4A 0.020 +A1LZQ plan-14 CHB 0.020 +A1LZQ plan-14 H16 0.020 +A1LZQ plan-15 C1C 0.020 +A1LZQ plan-15 C4B 0.020 +A1LZQ plan-15 CHC 0.020 +A1LZQ plan-15 H17 0.020 +A1LZQ plan-16 C1D 0.020 +A1LZQ plan-16 C4C 0.020 +A1LZQ plan-16 CHD 0.020 +A1LZQ plan-16 H18 0.020 +A1LZQ plan-17 C1 0.020 +A1LZQ plan-17 C2 0.020 +A1LZQ plan-17 C3 0.020 +A1LZQ plan-17 H38 0.020 +A1LZQ plan-18 C17 0.020 +A1LZQ plan-18 C2 0.020 +A1LZQ plan-18 C3 0.020 +A1LZQ plan-18 C4 0.020 +A1LZQ plan-19 C10 0.020 +A1LZQ plan-19 C11 0.020 +A1LZQ plan-19 C9 0.020 +A1LZQ plan-19 H50 0.020 +A1LZQ plan-20 C10 0.020 +A1LZQ plan-20 C11 0.020 +A1LZQ plan-20 C12 0.020 +A1LZQ plan-20 C19 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +A1LZQ ring-1 NB YES +A1LZQ ring-1 C1B YES +A1LZQ ring-1 C2B YES +A1LZQ ring-1 C3B YES +A1LZQ ring-1 C4B YES +A1LZQ ring-2 C1A NO +A1LZQ ring-2 C2A NO +A1LZQ ring-2 C3A NO +A1LZQ ring-2 C4A NO +A1LZQ ring-2 NA NO +A1LZQ ring-3 C1C NO +A1LZQ ring-3 C2C NO +A1LZQ ring-3 C3C NO +A1LZQ ring-3 C4C NO +A1LZQ ring-3 NC NO +A1LZQ ring-4 ND YES +A1LZQ ring-4 C1D YES +A1LZQ ring-4 C2D YES +A1LZQ ring-4 C3D YES +A1LZQ ring-4 C4D YES +A1LZQ ring-5 C3D NO +A1LZQ ring-5 C4D NO +A1LZQ ring-5 CAD NO +A1LZQ ring-5 CBD NO +A1LZQ ring-5 CHA NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +A1LZQ acedrg 311 'dictionary generator' +A1LZQ 'acedrg_database' 12 'data source' +A1LZQ rdkit 2019.09.1 'Chemoinformatics tool' +A1LZQ servalcat 0.4.93 'optimization tool' +A1LZQ metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/A6R.cif b/a/A6R.cif new file mode 100644 index 000000000..995ef2db7 --- /dev/null +++ b/a/A6R.cif @@ -0,0 +1,203 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +A6R A6R arsenoplatin-1 NON-POLYMER 19 11 . + +data_comp_A6R +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +A6R PT1 PT1 PT PT 1.00 29.543 -26.831 89.696 +A6R C2 C2 C CH3 0 25.645 -28.224 89.298 +A6R C3 C3 C C 0 30.803 -27.551 92.138 +A6R C4 C4 C CH3 0 31.303 -27.450 93.551 +A6R AS1 AS1 AS AS 1 29.444 -28.948 90.348 +A6R O1 O1 O O 0 27.737 -28.884 90.214 +A6R O2 O2 O O 0 30.065 -28.648 91.915 +A6R O3 O3 O OH1 0 29.756 -30.608 90.057 +A6R O4 O4 O OH1 0 30.427 -28.502 89.020 +A6R N1 N1 N NSP -1 27.884 -27.274 88.578 +A6R N2 N2 N NSP -1 31.009 -26.687 91.149 +A6R C1 C1 C C 0 27.141 -28.088 89.315 +A6R H1 H1 H H 0 25.365 -28.866 89.969 +A6R H2 H2 H H 0 25.358 -28.530 88.424 +A6R H3 H3 H H 0 25.240 -27.365 89.486 +A6R H4 H4 H H 0 31.007 -28.221 94.060 +A6R H5 H5 H H 0 30.956 -26.643 93.960 +A6R H6 H6 H H 0 32.271 -27.419 93.550 +A6R H7 H7 H H 0 29.482 -30.842 89.292 +A6R H8 H8 H H 0 31.245 -28.675 89.169 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +A6R C2 C(CNO)(H)3 +A6R C3 C(CH3)(OAs)(N) +A6R C4 C(CNO)(H)3 +A6R AS1 As(OC)2(OH)2 +A6R O1 O(AsO3)(CCN) +A6R O2 O(AsO3)(CCN) +A6R O3 O(AsO3)(H) +A6R O4 O(AsO3)(H) +A6R N1 N(CCO) +A6R N2 N(CCO) +A6R C1 C(CH3)(OAs)(N) +A6R H1 H(CCHH) +A6R H2 H(CCHH) +A6R H3 H(CCHH) +A6R H4 H(CCHH) +A6R H5 H(CCHH) +A6R H6 H(CCHH) +A6R H7 H(OAs) +A6R H8 H(OAs) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +A6R PT1 AS1 SINGLE n 2.55 0.2 2.55 0.2 +A6R PT1 N1 SINGLE n 2.1 0.05 2.1 0.05 +A6R PT1 N2 SINGLE n 2.1 0.05 2.1 0.05 +A6R C2 C1 SINGLE n 1.498 0.0200 1.498 0.0200 +A6R C3 C4 SINGLE n 1.498 0.0200 1.498 0.0200 +A6R C3 O2 SINGLE n 1.333 0.0179 1.333 0.0179 +A6R C3 N2 DOUBLE n 1.327 0.0200 1.327 0.0200 +A6R AS1 O1 SINGLE n 1.706 0.0136 1.706 0.0136 +A6R AS1 O2 SINGLE n 1.706 0.0136 1.706 0.0136 +A6R AS1 O3 SINGLE n 1.710 0.0171 1.710 0.0171 +A6R AS1 O4 SINGLE n 1.710 0.0171 1.710 0.0171 +A6R O1 C1 SINGLE n 1.333 0.0179 1.333 0.0179 +A6R N1 C1 DOUBLE n 1.327 0.0200 1.327 0.0200 +A6R C2 H1 SINGLE n 1.092 0.0100 0.969 0.0199 +A6R C2 H2 SINGLE n 1.092 0.0100 0.969 0.0199 +A6R C2 H3 SINGLE n 1.092 0.0100 0.969 0.0199 +A6R C4 H4 SINGLE n 1.092 0.0100 0.969 0.0199 +A6R C4 H5 SINGLE n 1.092 0.0100 0.969 0.0199 +A6R C4 H6 SINGLE n 1.092 0.0100 0.969 0.0199 +A6R O3 H7 SINGLE n 0.972 0.0180 0.846 0.0200 +A6R O4 H8 SINGLE n 0.972 0.0180 0.846 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +A6R PT1 AS1 O1 109.47 5.0 +A6R PT1 AS1 O2 109.47 5.0 +A6R PT1 AS1 O3 109.47 5.0 +A6R PT1 AS1 O4 109.47 5.0 +A6R PT1 N1 C1 120.00 5.0 +A6R PT1 N2 C3 120.00 5.0 +A6R C1 C2 H1 109.542 1.50 +A6R C1 C2 H2 109.542 1.50 +A6R C1 C2 H3 109.542 1.50 +A6R H1 C2 H2 109.363 2.66 +A6R H1 C2 H3 109.363 2.66 +A6R H2 C2 H3 109.363 2.66 +A6R C4 C3 O2 112.720 3.00 +A6R C4 C3 N2 128.289 3.00 +A6R O2 C3 N2 118.991 3.00 +A6R C3 C4 H4 109.542 1.50 +A6R C3 C4 H5 109.542 1.50 +A6R C3 C4 H6 109.542 1.50 +A6R H4 C4 H5 109.363 2.66 +A6R H4 C4 H6 109.363 2.66 +A6R H5 C4 H6 109.363 2.66 +A6R O1 AS1 O2 105.503 3.00 +A6R O1 AS1 O3 105.503 3.00 +A6R O1 AS1 O4 105.503 3.00 +A6R O2 AS1 O3 105.503 3.00 +A6R O2 AS1 O4 105.503 3.00 +A6R O3 AS1 O4 105.503 3.00 +A6R AS1 O1 C1 117.018 3.00 +A6R C3 O2 AS1 117.018 3.00 +A6R AS1 O3 H7 111.237 3.00 +A6R AS1 O4 H8 111.237 3.00 +A6R C2 C1 O1 112.720 3.00 +A6R C2 C1 N1 128.289 3.00 +A6R O1 C1 N1 118.991 3.00 +A6R AS1 PT1 N1 90.0 5.0 +A6R AS1 PT1 N2 90.0 5.0 +A6R N1 PT1 N2 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +A6R sp2_sp3_1 O1 C1 C2 H1 0.000 20.0 6 +A6R sp2_sp3_2 O2 C3 C4 H4 0.000 20.0 6 +A6R sp2_sp2_1 C4 C3 O2 AS1 180.000 5.0 2 +A6R sp2_sp3_3 O2 AS1 O1 C1 180.000 20.0 3 +A6R sp2_sp3_4 O1 AS1 O2 C3 180.000 20.0 3 +A6R sp3_sp3_1 O1 AS1 O3 H7 60.000 10.0 3 +A6R sp3_sp3_2 O1 AS1 O4 H8 180.000 10.0 3 +A6R sp2_sp2_2 C2 C1 O1 AS1 180.000 5.0 2 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +A6R chir_1 AS1 O1 O2 O3 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +A6R plan-3 PT1 0.060 +A6R plan-3 N1 0.060 +A6R plan-3 C1 0.060 +A6R plan-4 PT1 0.060 +A6R plan-4 N2 0.060 +A6R plan-4 C3 0.060 +A6R plan-1 C3 0.020 +A6R plan-1 C4 0.020 +A6R plan-1 N2 0.020 +A6R plan-1 O2 0.020 +A6R plan-2 C1 0.020 +A6R plan-2 C2 0.020 +A6R plan-2 N1 0.020 +A6R plan-2 O1 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +A6R acedrg 311 'dictionary generator' +A6R 'acedrg_database' 12 'data source' +A6R rdkit 2019.09.1 'Chemoinformatics tool' +A6R servalcat 0.4.93 'optimization tool' +A6R metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/A71.cif b/a/A71.cif index 3204e6eea..125c2daf8 100644 --- a/a/A71.cif +++ b/a/A71.cif @@ -7,55 +7,56 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -A71 A71 '(6-AMINOHEXYLAMINE)(TRIAMMINE) PLATI' NON-POLYMER 37 12 . +A71 A71 "(6-AMINOHEXYLAMINE)(TRIAMMINE) PLATINUM(II) COMPLEX" NON-POLYMER 36 11 . data_comp_A71 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -A71 N1 N NH2 0.000 0.000 0.000 0.000 -A71 HN11 H H 0.000 -0.325 0.218 0.942 -A71 HN12 H H 0.000 -0.558 0.327 -0.788 -A71 C2 C CH2 0.000 1.267 -0.782 -0.221 -A71 H21 H H 0.000 1.429 -0.942 -1.289 -A71 H22 H H 0.000 1.206 -1.748 0.286 -A71 C3 C CH2 0.000 2.443 0.036 0.364 -A71 H31 H H 0.000 2.397 -0.011 1.454 -A71 H32 H H 0.000 2.345 1.074 0.041 -A71 C4 C CH2 0.000 3.795 -0.530 -0.119 -A71 H41 H H 0.000 3.623 -1.541 -0.494 -A71 H42 H H 0.000 4.469 -0.570 0.739 -A71 C5 C CH2 0.000 4.424 0.331 -1.229 -A71 H51 H H 0.000 4.590 1.326 -0.811 -A71 H52 H H 0.000 3.696 0.395 -2.040 -A71 C6 C CH2 0.000 5.758 -0.229 -1.776 -A71 H61 H H 0.000 5.678 -1.315 -1.861 -A71 H62 H H 0.000 6.560 0.022 -1.078 -A71 C7 C CH2 0.000 6.072 0.375 -3.159 -A71 H71 H H 0.000 5.152 0.545 -3.721 -A71 H72 H H 0.000 6.728 -0.287 -3.728 -A71 N8 N NT2 0.000 6.759 1.674 -2.924 -A71 HN81 H H 0.000 6.120 2.283 -2.387 -A71 HN82 H H 0.000 6.954 2.106 -3.842 -A71 PT PT PT 0.000 8.460 1.449 -1.921 -A71 N11 N NT3 0.000 10.214 1.307 -1.002 -A71 H113 H H 0.000 10.887 0.845 -1.578 -A71 H112 H H 0.000 10.080 0.784 -0.160 -A71 H111 H H 0.000 10.543 2.223 -0.775 -A71 N10 N NT3 0.000 9.308 0.830 -3.599 -A71 H103 H H 0.000 8.859 -0.007 -3.910 -A71 H102 H H 0.000 10.277 0.647 -3.434 -A71 H101 H H 0.000 9.216 1.538 -4.300 -A71 N9 N NT3 0.000 7.611 2.055 -0.268 -A71 HN93 H H 0.000 6.641 2.235 -0.438 -A71 HN92 H H 0.000 8.055 2.894 0.047 -A71 HN91 H H 0.000 7.701 1.347 0.432 +A71 PT PT PT PT 0.00 -3.271 24.989 5.572 +A71 N1 N1 N N32 0 -4.413 16.175 3.493 +A71 C2 C2 C CH2 0 -4.778 17.272 4.401 +A71 C3 C3 C CH2 0 -4.972 18.617 3.719 +A71 C4 C4 C CH2 0 -5.125 19.806 4.674 +A71 C5 C5 C CH2 0 -3.835 20.512 5.092 +A71 C6 C6 C CH2 0 -4.005 21.668 6.080 +A71 C7 C7 C CH2 0 -2.701 22.305 6.533 +A71 N8 N8 N N32 1 -2.120 23.322 5.638 +A71 N9 N9 N N33 1 -4.029 24.451 3.776 +A71 N10 N10 N N33 1 -2.547 25.622 7.354 +A71 N11 N11 N N33 1 -4.414 26.653 5.511 +A71 HN11 HN11 H H 0 -4.403 15.419 3.946 +A71 HN12 HN12 H H 0 -3.599 16.305 3.178 +A71 H21 H21 H H 0 -4.075 17.338 5.086 +A71 H22 H22 H H 0 -5.613 17.024 4.858 +A71 H31 H31 H H 0 -5.775 18.568 3.158 +A71 H32 H32 H H 0 -4.210 18.777 3.119 +A71 H41 H41 H H 0 -5.590 19.503 5.487 +A71 H42 H42 H H 0 -5.710 20.468 4.245 +A71 H51 H51 H H 0 -3.395 20.855 4.282 +A71 H52 H52 H H 0 -3.232 19.845 5.489 +A71 H61 H61 H H 0 -4.484 21.340 6.873 +A71 H62 H62 H H 0 -4.564 22.360 5.663 +A71 H71 H71 H H 0 -2.017 21.616 6.695 +A71 H72 H72 H H 0 -2.865 22.743 7.397 +A71 HN81 HN81 H H 0 -1.334 23.560 5.956 +A71 HN82 HN82 H H 0 -1.990 22.992 4.831 +A71 HN91 HN91 H H 0 -4.900 24.662 3.727 +A71 HN92 HN92 H H 0 -3.950 23.570 3.628 +A71 HN93 HN93 H H 0 -3.603 24.882 3.113 +A71 H101 H101 H H 0 -3.209 25.680 7.958 +A71 H102 H102 H H 0 -2.179 26.436 7.269 +A71 H103 H103 H H 0 -1.921 25.070 7.683 +A71 H111 H111 H H 0 -5.286 26.442 5.498 +A71 H112 H112 H H 0 -4.234 27.138 4.777 +A71 H113 H113 H H 0 -4.264 27.171 6.229 loop_ _chem_comp_tree.comp_id @@ -63,89 +64,131 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -A71 N1 n/a C2 START -A71 HN11 N1 . . -A71 HN12 N1 . . -A71 C2 N1 C3 . -A71 H21 C2 . . -A71 H22 C2 . . -A71 C3 C2 C4 . -A71 H31 C3 . . -A71 H32 C3 . . -A71 C4 C3 C5 . -A71 H41 C4 . . -A71 H42 C4 . . -A71 C5 C4 C6 . -A71 H51 C5 . . -A71 H52 C5 . . -A71 C6 C5 C7 . -A71 H61 C6 . . -A71 H62 C6 . . -A71 C7 C6 N8 . -A71 H71 C7 . . -A71 H72 C7 . . -A71 N8 C7 PT . -A71 HN81 N8 . . -A71 HN82 N8 . . -A71 PT N8 N9 . -A71 N11 PT H111 . -A71 H113 N11 . . -A71 H112 N11 . . -A71 H111 N11 . . -A71 N10 PT H101 . -A71 H103 N10 . . -A71 H102 N10 . . -A71 H101 N10 . . -A71 N9 PT HN91 . -A71 HN93 N9 . . -A71 HN92 N9 . . -A71 HN91 N9 . END +A71 N1 n/a C2 START +A71 HN11 N1 . . +A71 HN12 N1 . . +A71 C2 N1 C3 . +A71 H21 C2 . . +A71 H22 C2 . . +A71 C3 C2 C4 . +A71 H31 C3 . . +A71 H32 C3 . . +A71 C4 C3 C5 . +A71 H41 C4 . . +A71 H42 C4 . . +A71 C5 C4 C6 . +A71 H51 C5 . . +A71 H52 C5 . . +A71 C6 C5 C7 . +A71 H61 C6 . . +A71 H62 C6 . . +A71 C7 C6 N8 . +A71 H71 C7 . . +A71 H72 C7 . . +A71 N8 C7 PT . +A71 HN81 N8 . . +A71 HN82 N8 . . +A71 PT N8 N9 . +A71 N11 PT H111 . +A71 H113 N11 . . +A71 H112 N11 . . +A71 H111 N11 . . +A71 N10 PT H101 . +A71 H103 N10 . . +A71 H102 N10 . . +A71 H101 N10 . . +A71 N9 PT HN91 . +A71 HN93 N9 . . +A71 HN92 N9 . . +A71 HN91 N9 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +A71 N1 N(CCHH)(H)2 +A71 C2 C(CCHH)(NHH)(H)2 +A71 C3 C(CCHH)(CHHN)(H)2 +A71 C4 C(CCHH)2(H)2 +A71 C5 C(CCHH)2(H)2 +A71 C6 C(CCHH)(CHHN)(H)2 +A71 C7 C(CCHH)(NHH)(H)2 +A71 N8 N(CCHH)(H)2 +A71 N9 N(H)3 +A71 N10 N(H)3 +A71 N11 N(H)3 +A71 HN11 H(NCH) +A71 HN12 H(NCH) +A71 H21 H(CCHN) +A71 H22 H(CCHN) +A71 H31 H(CCCH) +A71 H32 H(CCCH) +A71 H41 H(CCCH) +A71 H42 H(CCCH) +A71 H51 H(CCCH) +A71 H52 H(CCCH) +A71 H61 H(CCCH) +A71 H62 H(CCCH) +A71 H71 H(CCHN) +A71 H72 H(CCHN) +A71 HN81 H(NCH) +A71 HN82 H(NCH) +A71 HN91 H(NHH) +A71 HN92 H(NHH) +A71 HN93 H(NHH) +A71 H101 H(NHH) +A71 H102 H(NHH) +A71 H103 H(NHH) +A71 H111 H(NHH) +A71 H112 H(NHH) +A71 H113 H(NHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -A71 HN11 N1 single 1.036 0.016 0.914 0.007 -A71 HN12 N1 single 1.036 0.016 0.914 0.007 -A71 C2 N1 single 1.450 0.020 1.450 0.020 -A71 H21 C2 single 1.089 0.010 0.989 0.005 -A71 H22 C2 single 1.089 0.010 0.989 0.005 -A71 C3 C2 single 1.524 0.020 1.524 0.020 -A71 H31 C3 single 1.089 0.010 0.989 0.005 -A71 H32 C3 single 1.089 0.010 0.989 0.005 -A71 C4 C3 single 1.524 0.020 1.524 0.020 -A71 H41 C4 single 1.089 0.010 0.989 0.005 -A71 H42 C4 single 1.089 0.010 0.989 0.005 -A71 C5 C4 single 1.524 0.020 1.524 0.020 -A71 H51 C5 single 1.089 0.010 0.989 0.005 -A71 H52 C5 single 1.089 0.010 0.989 0.005 -A71 C6 C5 single 1.524 0.020 1.524 0.020 -A71 H61 C6 single 1.089 0.010 0.989 0.005 -A71 H62 C6 single 1.089 0.010 0.989 0.005 -A71 C7 C6 single 1.524 0.020 1.524 0.020 -A71 H71 C7 single 1.089 0.010 0.989 0.005 -A71 H72 C7 single 1.089 0.010 0.989 0.005 -A71 N8 C7 single 1.472 0.020 1.472 0.020 -A71 HN81 N8 single 1.036 0.016 0.914 0.007 -A71 HN82 N8 single 1.036 0.016 0.914 0.007 -A71 PT N8 single 2.035 0.020 2.035 0.020 -A71 N9 PT single 2.035 0.020 2.035 0.020 -A71 HN91 N9 single 1.036 0.016 0.914 0.007 -A71 HN92 N9 single 1.036 0.016 0.914 0.007 -A71 HN93 N9 single 1.036 0.016 0.914 0.007 -A71 N10 PT single 2.035 0.020 2.035 0.020 -A71 H101 N10 single 1.036 0.016 0.914 0.007 -A71 H102 N10 single 1.036 0.016 0.914 0.007 -A71 H103 N10 single 1.036 0.016 0.914 0.007 -A71 N11 PT single 2.035 0.020 2.035 0.020 -A71 H111 N11 single 1.036 0.016 0.914 0.007 -A71 H112 N11 single 1.036 0.016 0.914 0.007 -A71 H113 N11 single 1.036 0.016 0.914 0.007 +A71 N8 PT SINGLE n 2.02 0.03 2.02 0.03 +A71 N9 PT SINGLE n 2.02 0.03 2.02 0.03 +A71 N10 PT SINGLE n 2.02 0.03 2.02 0.03 +A71 PT N11 SINGLE n 2.02 0.03 2.02 0.03 +A71 N1 C2 SINGLE n 1.467 0.0200 1.467 0.0200 +A71 C2 C3 SINGLE n 1.513 0.0142 1.513 0.0142 +A71 C3 C4 SINGLE n 1.524 0.0122 1.524 0.0122 +A71 C4 C5 SINGLE n 1.523 0.0122 1.523 0.0122 +A71 C5 C6 SINGLE n 1.524 0.0122 1.524 0.0122 +A71 C6 C7 SINGLE n 1.513 0.0142 1.513 0.0142 +A71 C7 N8 SINGLE n 1.467 0.0200 1.467 0.0200 +A71 N1 HN11 SINGLE n 1.018 0.0520 0.881 0.0200 +A71 N1 HN12 SINGLE n 1.018 0.0520 0.881 0.0200 +A71 C2 H21 SINGLE n 1.092 0.0100 0.983 0.0200 +A71 C2 H22 SINGLE n 1.092 0.0100 0.983 0.0200 +A71 C3 H31 SINGLE n 1.092 0.0100 0.982 0.0163 +A71 C3 H32 SINGLE n 1.092 0.0100 0.982 0.0163 +A71 C4 H41 SINGLE n 1.092 0.0100 0.982 0.0163 +A71 C4 H42 SINGLE n 1.092 0.0100 0.982 0.0163 +A71 C5 H51 SINGLE n 1.092 0.0100 0.982 0.0163 +A71 C5 H52 SINGLE n 1.092 0.0100 0.982 0.0163 +A71 C6 H61 SINGLE n 1.092 0.0100 0.982 0.0163 +A71 C6 H62 SINGLE n 1.092 0.0100 0.982 0.0163 +A71 C7 H71 SINGLE n 1.092 0.0100 0.983 0.0200 +A71 C7 H72 SINGLE n 1.092 0.0100 0.983 0.0200 +A71 N8 HN81 SINGLE n 1.018 0.0520 0.881 0.0200 +A71 N8 HN82 SINGLE n 1.018 0.0520 0.881 0.0200 +A71 N9 HN91 SINGLE n 1.018 0.0520 0.898 0.0200 +A71 N9 HN92 SINGLE n 1.018 0.0520 0.898 0.0200 +A71 N9 HN93 SINGLE n 1.018 0.0520 0.898 0.0200 +A71 N10 H101 SINGLE n 1.018 0.0520 0.898 0.0200 +A71 N10 H102 SINGLE n 1.018 0.0520 0.898 0.0200 +A71 N10 H103 SINGLE n 1.018 0.0520 0.898 0.0200 +A71 N11 H111 SINGLE n 1.018 0.0520 0.898 0.0200 +A71 N11 H112 SINGLE n 1.018 0.0520 0.898 0.0200 +A71 N11 H113 SINGLE n 1.018 0.0520 0.898 0.0200 loop_ _chem_comp_angle.comp_id @@ -154,75 +197,75 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -A71 HN11 N1 HN12 120.000 3.000 -A71 HN11 N1 C2 120.000 3.000 -A71 HN12 N1 C2 120.000 3.000 -A71 N1 C2 H21 109.470 3.000 -A71 N1 C2 H22 109.470 3.000 -A71 N1 C2 C3 109.470 3.000 -A71 H21 C2 H22 107.900 3.000 -A71 H21 C2 C3 109.470 3.000 -A71 H22 C2 C3 109.470 3.000 -A71 C2 C3 H31 109.470 3.000 -A71 C2 C3 H32 109.470 3.000 -A71 C2 C3 C4 111.000 3.000 -A71 H31 C3 H32 107.900 3.000 -A71 H31 C3 C4 109.470 3.000 -A71 H32 C3 C4 109.470 3.000 -A71 C3 C4 H41 109.470 3.000 -A71 C3 C4 H42 109.470 3.000 -A71 C3 C4 C5 111.000 3.000 -A71 H41 C4 H42 107.900 3.000 -A71 H41 C4 C5 109.470 3.000 -A71 H42 C4 C5 109.470 3.000 -A71 C4 C5 H51 109.470 3.000 -A71 C4 C5 H52 109.470 3.000 -A71 C4 C5 C6 111.000 3.000 -A71 H51 C5 H52 107.900 3.000 -A71 H51 C5 C6 109.470 3.000 -A71 H52 C5 C6 109.470 3.000 -A71 C5 C6 H61 109.470 3.000 -A71 C5 C6 H62 109.470 3.000 -A71 C5 C6 C7 111.000 3.000 -A71 H61 C6 H62 107.900 3.000 -A71 H61 C6 C7 109.470 3.000 -A71 H62 C6 C7 109.470 3.000 -A71 C6 C7 H71 109.470 3.000 -A71 C6 C7 H72 109.470 3.000 -A71 C6 C7 N8 109.500 3.000 -A71 H71 C7 H72 107.900 3.000 -A71 H71 C7 N8 109.500 3.000 -A71 H72 C7 N8 109.500 3.000 -A71 C7 N8 HN81 109.500 3.000 -A71 C7 N8 HN82 109.500 3.000 -A71 C7 N8 PT 109.500 3.000 -A71 HN81 N8 HN82 109.500 3.000 -A71 HN81 N8 PT 109.500 3.000 -A71 HN82 N8 PT 109.500 3.000 -A71 N8 PT N11 180.000 3.000 -A71 N8 PT N10 90.000 3.000 -A71 N8 PT N9 90.000 3.000 -A71 N11 PT N10 90.000 3.000 -A71 N11 PT N9 90.000 3.000 -A71 N10 PT N9 180.000 3.000 -A71 PT N11 H113 109.500 3.000 -A71 PT N11 H112 109.500 3.000 -A71 PT N11 H111 109.500 3.000 -A71 H113 N11 H112 109.470 3.000 -A71 H113 N11 H111 109.470 3.000 -A71 H112 N11 H111 109.470 3.000 -A71 PT N10 H103 109.500 3.000 -A71 PT N10 H102 109.500 3.000 -A71 PT N10 H101 109.500 3.000 -A71 H103 N10 H102 109.470 3.000 -A71 H103 N10 H101 109.470 3.000 -A71 H102 N10 H101 109.470 3.000 -A71 PT N9 HN93 109.500 3.000 -A71 PT N9 HN92 109.500 3.000 -A71 PT N9 HN91 109.500 3.000 -A71 HN93 N9 HN92 109.470 3.000 -A71 HN93 N9 HN91 109.470 3.000 -A71 HN92 N9 HN91 109.470 3.000 +A71 PT N8 C7 109.47 5.0 +A71 PT N8 HN81 109.47 5.0 +A71 PT N8 HN82 109.47 5.0 +A71 PT N9 HN91 109.47 5.0 +A71 PT N9 HN92 109.47 5.0 +A71 PT N9 HN93 109.47 5.0 +A71 PT N10 H101 109.47 5.0 +A71 PT N10 H102 109.47 5.0 +A71 PT N10 H103 109.47 5.0 +A71 PT N11 H111 109.47 5.0 +A71 PT N11 H112 109.47 5.0 +A71 PT N11 H113 109.47 5.0 +A71 C2 N1 HN11 109.340 3.00 +A71 C2 N1 HN12 109.340 3.00 +A71 HN11 N1 HN12 108.079 3.00 +A71 N1 C2 C3 114.066 3.00 +A71 N1 C2 H21 108.448 3.00 +A71 N1 C2 H22 108.448 3.00 +A71 C3 C2 H21 109.277 3.00 +A71 C3 C2 H22 109.277 3.00 +A71 H21 C2 H22 107.705 3.00 +A71 C2 C3 C4 113.406 1.50 +A71 C2 C3 H31 108.846 1.54 +A71 C2 C3 H32 108.846 1.54 +A71 C4 C3 H31 108.993 1.92 +A71 C4 C3 H32 108.993 1.92 +A71 H31 C3 H32 107.958 2.23 +A71 C3 C4 C5 113.864 3.00 +A71 C3 C4 H41 108.819 1.50 +A71 C3 C4 H42 108.819 1.50 +A71 C5 C4 H41 108.648 1.50 +A71 C5 C4 H42 108.648 1.50 +A71 H41 C4 H42 107.566 1.82 +A71 C4 C5 C6 113.864 3.00 +A71 C4 C5 H51 108.648 1.50 +A71 C4 C5 H52 108.648 1.50 +A71 C6 C5 H51 108.819 1.50 +A71 C6 C5 H52 108.819 1.50 +A71 H51 C5 H52 107.566 1.82 +A71 C5 C6 C7 113.406 1.50 +A71 C5 C6 H61 108.993 1.92 +A71 C5 C6 H62 108.993 1.92 +A71 C7 C6 H61 108.846 1.54 +A71 C7 C6 H62 108.846 1.54 +A71 H61 C6 H62 107.958 2.23 +A71 C6 C7 N8 114.066 3.00 +A71 C6 C7 H71 109.277 3.00 +A71 C6 C7 H72 109.277 3.00 +A71 N8 C7 H71 108.448 3.00 +A71 N8 C7 H72 108.448 3.00 +A71 H71 C7 H72 107.705 3.00 +A71 C7 N8 HN81 109.340 3.00 +A71 C7 N8 HN82 109.340 3.00 +A71 HN81 N8 HN82 108.079 3.00 +A71 HN91 N9 HN92 107.512 3.00 +A71 HN91 N9 HN93 107.512 3.00 +A71 HN92 N9 HN93 107.512 3.00 +A71 H101 N10 H102 107.512 3.00 +A71 H101 N10 H103 107.512 3.00 +A71 H102 N10 H103 107.512 3.00 +A71 H111 N11 H112 107.512 3.00 +A71 H111 N11 H113 107.512 3.00 +A71 H112 N11 H113 107.512 3.00 +A71 N9 PT N8 90.01 6.28 +A71 N9 PT N10 180.0 5.03 +A71 N9 PT N11 90.01 6.28 +A71 N8 PT N10 90.01 6.28 +A71 N8 PT N11 180.0 5.03 +A71 N10 PT N11 90.01 6.28 loop_ _chem_comp_tor.comp_id @@ -234,34 +277,21 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -A71 var_1 HN12 N1 C2 C3 117.708 20.000 1 -A71 var_2 N1 C2 C3 C4 -166.348 20.000 3 -A71 var_3 C2 C3 C4 C5 103.333 20.000 3 -A71 var_4 C3 C4 C5 C6 -178.009 20.000 3 -A71 var_5 C4 C5 C6 C7 160.553 20.000 3 -A71 var_6 C5 C6 C7 N8 85.084 20.000 3 -A71 var_7 C6 C7 N8 PT 60.683 20.000 1 -A71 var_8 C7 N8 PT N10 0.000 20.000 1 -A71 var_9 H113 N11 PT N10 0.000 20.000 1 -A71 var_10 H103 N10 PT N8 0.000 20.000 1 -A71 var_11 HN93 N9 PT N8 0.000 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -A71 chir_01 PT N8 N11 N10 cross2 +A71 sp3_sp3_1 C3 C2 N1 HN11 180.000 10.0 3 +A71 sp3_sp3_2 N1 C2 C3 C4 180.000 10.0 3 +A71 sp3_sp3_3 C2 C3 C4 C5 180.000 10.0 3 +A71 sp3_sp3_4 C3 C4 C5 C6 180.000 10.0 3 +A71 sp3_sp3_5 C4 C5 C6 C7 180.000 10.0 3 +A71 sp3_sp3_6 C5 C6 C7 N8 180.000 10.0 3 +A71 sp3_sp3_7 C6 C7 N8 HN81 180.000 10.0 3 loop_ -_chem_comp_plane_atom.comp_id -_chem_comp_plane_atom.plane_id -_chem_comp_plane_atom.atom_id -_chem_comp_plane_atom.dist_esd -A71 plan-1 N1 0.020 -A71 plan-1 C2 0.020 -A71 plan-1 HN11 0.020 -A71 plan-1 HN12 0.020 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +A71 acedrg 311 'dictionary generator' +A71 'acedrg_database' 12 'data source' +A71 rdkit 2019.09.1 'Chemoinformatics tool' +A71 servalcat 0.4.93 'optimization tool' +A71 metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/A72.cif b/a/A72.cif index 823a911bf..bd28ebbb1 100644 --- a/a/A72.cif +++ b/a/A72.cif @@ -7,71 +7,72 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -A72 A72 'TRANS-BIS(HEXYLAMINE)-(DIAMMINE) PLA' NON-POLYMER 53 17 . +A72 A72 "TRANS-BIS(HEXYLAMINE)-(DIAMMINE) PLATINUM(II) COMPLEX" NON-POLYMER 52 16 . data_comp_A72 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -A72 C27 C CH3 0.000 0.000 0.000 0.000 -A72 H271 H H 0.000 -0.798 -0.138 0.688 -A72 H272 H H 0.000 -0.402 0.270 -0.945 -A72 H273 H H 0.000 0.532 -0.914 -0.100 -A72 C26 C CH2 0.000 0.954 1.117 0.510 -A72 H261 H H 0.000 1.458 1.548 -0.357 -A72 H262 H H 0.000 1.693 0.652 1.166 -A72 C25 C CH2 0.000 0.203 2.235 1.283 -A72 H251 H H 0.000 0.941 2.711 1.932 -A72 H252 H H 0.000 -0.549 1.735 1.896 -A72 C24 C CH2 0.000 -0.479 3.309 0.401 -A72 H241 H H 0.000 -0.867 2.797 -0.482 -A72 H242 H H 0.000 0.297 4.015 0.100 -A72 C23 C CH2 0.000 -1.628 4.071 1.103 -A72 H231 H H 0.000 -1.193 5.015 1.438 -A72 H232 H H 0.000 -1.894 3.466 1.972 -A72 C22 C CH2 0.000 -2.900 4.357 0.261 -A72 H221 H H 0.000 -2.619 4.877 -0.657 -A72 H222 H H 0.000 -3.585 4.982 0.837 -A72 N21 N NT2 0.000 -3.569 3.068 -0.080 -A72 H211 H H 0.000 -3.424 2.405 0.699 -A72 H212 H H 0.000 -3.136 2.689 -0.938 -A72 PT PT PT 0.000 -5.494 3.327 -0.374 -A72 N20 N NT3 0.000 -5.843 2.761 1.494 -A72 H203 H H 0.000 -6.828 2.661 1.633 -A72 H202 H H 0.000 -5.486 3.452 2.123 -A72 H201 H H 0.000 -5.390 1.887 1.668 -A72 N19 N NT3 0.000 -5.104 3.510 -2.296 -A72 H193 H H 0.000 -5.444 2.706 -2.783 -A72 H192 H H 0.000 -4.117 3.589 -2.431 -A72 H191 H H 0.000 -5.555 4.330 -2.651 -A72 N18 N NT2 0.000 -7.417 3.522 -0.697 -A72 H181 H H 0.000 -7.481 4.162 -1.505 -A72 H182 H H 0.000 -7.776 3.996 0.147 -A72 C17 C CH2 0.000 -8.224 2.304 -0.963 -A72 H171 H H 0.000 -8.009 1.596 -0.160 -A72 H172 H H 0.000 -7.877 1.891 -1.913 -A72 C16 C CH2 0.000 -9.742 2.556 -1.035 -A72 H161 H H 0.000 -9.918 3.093 -1.969 -A72 H162 H H 0.000 -9.984 3.205 -0.192 -A72 C15 C CH2 0.000 -10.636 1.288 -0.989 -A72 H151 H H 0.000 -10.393 0.755 -0.067 -A72 H152 H H 0.000 -10.365 0.670 -1.847 -A72 C14 C CH2 0.000 -12.153 1.592 -1.027 -A72 H141 H H 0.000 -12.329 2.130 -1.960 -A72 H142 H H 0.000 -12.348 2.257 -0.183 -A72 C13 C CH2 0.000 -13.092 0.372 -0.950 -A72 H131 H H 0.000 -14.088 0.795 -0.805 -A72 H132 H H 0.000 -12.788 -0.158 -0.044 -A72 C12 C CH3 0.000 -13.116 -0.604 -2.130 -A72 H123 H H 0.000 -12.811 -1.566 -1.805 -A72 H122 H H 0.000 -14.099 -0.663 -2.524 -A72 H121 H H 0.000 -12.456 -0.265 -2.887 +A72 PT PT PT PT 0.00 -14.069 28.568 7.211 +A72 C12 C12 C CH3 0 -5.829 25.709 5.025 +A72 C13 C13 C CH2 0 -6.538 25.827 6.365 +A72 C14 C14 C CH2 0 -8.038 25.508 6.376 +A72 C15 C15 C CH2 0 -9.014 26.667 6.589 +A72 C16 C16 C CH2 0 -10.469 26.365 6.228 +A72 C17 C17 C CH2 0 -11.455 27.469 6.579 +A72 N18 N18 N N32 1 -12.847 27.016 6.767 +A72 N19 N19 N N33 1 -13.307 28.641 9.086 +A72 N20 N20 N N33 1 -14.866 28.496 5.342 +A72 N21 N21 N N32 1 -15.304 30.107 7.659 +A72 C22 C22 C CH2 0 -14.872 31.338 6.963 +A72 C23 C23 C CH2 0 -15.955 32.317 6.534 +A72 C24 C24 C CH2 0 -16.772 32.920 7.684 +A72 C25 C25 C CH2 0 -18.298 32.912 7.550 +A72 C26 C26 C CH2 0 -19.127 32.923 8.841 +A72 C27 C27 C CH3 0 -19.552 31.569 9.389 +A72 H121 H121 H H 0 -4.888 25.945 5.132 +A72 H122 H122 H H 0 -6.243 26.313 4.381 +A72 H123 H123 H H 0 -5.897 24.791 4.699 +A72 H131 H131 H H 0 -6.392 26.735 6.709 +A72 H132 H132 H H 0 -6.105 25.211 6.993 +A72 H141 H141 H H 0 -8.178 24.858 7.099 +A72 H142 H142 H H 0 -8.274 25.053 5.536 +A72 H151 H151 H H 0 -8.711 27.435 6.056 +A72 H152 H152 H H 0 -8.971 26.934 7.535 +A72 H161 H161 H H 0 -10.748 25.542 6.686 +A72 H162 H162 H H 0 -10.522 26.196 5.262 +A72 H171 H171 H H 0 -11.449 28.140 5.861 +A72 H172 H172 H H 0 -11.186 27.926 7.409 +A72 H181 H181 H H 0 -13.138 26.619 6.036 +A72 H182 H182 H H 0 -12.893 26.434 7.428 +A72 H191 H191 H H 0 -13.956 28.768 9.693 +A72 H192 H192 H H 0 -12.722 29.319 9.163 +A72 H193 H193 H H 0 -12.878 27.883 9.302 +A72 H201 H201 H H 0 -15.688 28.854 5.314 +A72 H202 H202 H H 0 -14.934 27.658 5.032 +A72 H203 H203 H H 0 -14.349 28.959 4.772 +A72 H211 H211 H H 0 -15.376 30.269 8.522 +A72 H212 H212 H H 0 -16.104 29.855 7.383 +A72 H221 H221 H H 0 -14.362 31.073 6.167 +A72 H222 H222 H H 0 -14.241 31.806 7.556 +A72 H231 H231 H H 0 -16.554 31.856 5.906 +A72 H232 H232 H H 0 -15.531 33.051 6.039 +A72 H241 H241 H H 0 -16.488 33.854 7.796 +A72 H242 H242 H H 0 -16.535 32.456 8.518 +A72 H251 H251 H H 0 -18.567 32.130 7.017 +A72 H252 H252 H H 0 -18.564 33.707 7.040 +A72 H261 H261 H H 0 -19.936 33.449 8.665 +A72 H262 H262 H H 0 -18.626 33.395 9.542 +A72 H271 H271 H H 0 -20.039 31.694 10.225 +A72 H272 H272 H H 0 -18.762 31.019 9.552 +A72 H273 H273 H H 0 -20.130 31.123 8.741 loop_ _chem_comp_tree.comp_id @@ -79,121 +80,179 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -A72 C27 n/a C26 START -A72 H271 C27 . . -A72 H272 C27 . . -A72 H273 C27 . . -A72 C26 C27 C25 . -A72 H261 C26 . . -A72 H262 C26 . . -A72 C25 C26 C24 . -A72 H251 C25 . . -A72 H252 C25 . . -A72 C24 C25 C23 . -A72 H241 C24 . . -A72 H242 C24 . . -A72 C23 C24 C22 . -A72 H231 C23 . . -A72 H232 C23 . . -A72 C22 C23 N21 . -A72 H221 C22 . . -A72 H222 C22 . . -A72 N21 C22 PT . -A72 H211 N21 . . -A72 H212 N21 . . -A72 PT N21 N18 . -A72 N20 PT H201 . -A72 H203 N20 . . -A72 H202 N20 . . -A72 H201 N20 . . -A72 N19 PT H191 . -A72 H193 N19 . . -A72 H192 N19 . . -A72 H191 N19 . . -A72 N18 PT C17 . -A72 H181 N18 . . -A72 H182 N18 . . -A72 C17 N18 C16 . -A72 H171 C17 . . -A72 H172 C17 . . -A72 C16 C17 C15 . -A72 H161 C16 . . -A72 H162 C16 . . -A72 C15 C16 C14 . -A72 H151 C15 . . -A72 H152 C15 . . -A72 C14 C15 C13 . -A72 H141 C14 . . -A72 H142 C14 . . -A72 C13 C14 C12 . -A72 H131 C13 . . -A72 H132 C13 . . -A72 C12 C13 H121 . -A72 H123 C12 . . -A72 H122 C12 . . -A72 H121 C12 . END +A72 C27 n/a C26 START +A72 H271 C27 . . +A72 H272 C27 . . +A72 H273 C27 . . +A72 C26 C27 C25 . +A72 H261 C26 . . +A72 H262 C26 . . +A72 C25 C26 C24 . +A72 H251 C25 . . +A72 H252 C25 . . +A72 C24 C25 C23 . +A72 H241 C24 . . +A72 H242 C24 . . +A72 C23 C24 C22 . +A72 H231 C23 . . +A72 H232 C23 . . +A72 C22 C23 N21 . +A72 H221 C22 . . +A72 H222 C22 . . +A72 N21 C22 PT . +A72 H211 N21 . . +A72 H212 N21 . . +A72 PT N21 N18 . +A72 N20 PT H201 . +A72 H203 N20 . . +A72 H202 N20 . . +A72 H201 N20 . . +A72 N19 PT H191 . +A72 H193 N19 . . +A72 H192 N19 . . +A72 H191 N19 . . +A72 N18 PT C17 . +A72 H181 N18 . . +A72 H182 N18 . . +A72 C17 N18 C16 . +A72 H171 C17 . . +A72 H172 C17 . . +A72 C16 C17 C15 . +A72 H161 C16 . . +A72 H162 C16 . . +A72 C15 C16 C14 . +A72 H151 C15 . . +A72 H152 C15 . . +A72 C14 C15 C13 . +A72 H141 C14 . . +A72 H142 C14 . . +A72 C13 C14 C12 . +A72 H131 C13 . . +A72 H132 C13 . . +A72 C12 C13 H121 . +A72 H123 C12 . . +A72 H122 C12 . . +A72 H121 C12 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +A72 C12 C(CCHH)(H)3 +A72 C13 C(CCHH)(CH3)(H)2 +A72 C14 C(CCHH)2(H)2 +A72 C15 C(CCHH)2(H)2 +A72 C16 C(CCHH)(CHHN)(H)2 +A72 C17 C(CCHH)(NHH)(H)2 +A72 N18 N(CCHH)(H)2 +A72 N19 N(H)3 +A72 N20 N(H)3 +A72 N21 N(CCHH)(H)2 +A72 C22 C(CCHH)(NHH)(H)2 +A72 C23 C(CCHH)(CHHN)(H)2 +A72 C24 C(CCHH)2(H)2 +A72 C25 C(CCHH)2(H)2 +A72 C26 C(CCHH)(CH3)(H)2 +A72 C27 C(CCHH)(H)3 +A72 H121 H(CCHH) +A72 H122 H(CCHH) +A72 H123 H(CCHH) +A72 H131 H(CCCH) +A72 H132 H(CCCH) +A72 H141 H(CCCH) +A72 H142 H(CCCH) +A72 H151 H(CCCH) +A72 H152 H(CCCH) +A72 H161 H(CCCH) +A72 H162 H(CCCH) +A72 H171 H(CCHN) +A72 H172 H(CCHN) +A72 H181 H(NCH) +A72 H182 H(NCH) +A72 H191 H(NHH) +A72 H192 H(NHH) +A72 H193 H(NHH) +A72 H201 H(NHH) +A72 H202 H(NHH) +A72 H203 H(NHH) +A72 H211 H(NCH) +A72 H212 H(NCH) +A72 H221 H(CCHN) +A72 H222 H(CCHN) +A72 H231 H(CCCH) +A72 H232 H(CCCH) +A72 H241 H(CCCH) +A72 H242 H(CCCH) +A72 H251 H(CCCH) +A72 H252 H(CCCH) +A72 H261 H(CCCH) +A72 H262 H(CCCH) +A72 H271 H(CCHH) +A72 H272 H(CCHH) +A72 H273 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -A72 H121 C12 single 1.089 0.010 0.989 0.005 -A72 H122 C12 single 1.089 0.010 0.989 0.005 -A72 H123 C12 single 1.089 0.010 0.989 0.005 -A72 C12 C13 single 1.513 0.020 1.513 0.020 -A72 H131 C13 single 1.089 0.010 0.989 0.005 -A72 H132 C13 single 1.089 0.010 0.989 0.005 -A72 C13 C14 single 1.524 0.020 1.524 0.020 -A72 H141 C14 single 1.089 0.010 0.989 0.005 -A72 H142 C14 single 1.089 0.010 0.989 0.005 -A72 C14 C15 single 1.524 0.020 1.524 0.020 -A72 H151 C15 single 1.089 0.010 0.989 0.005 -A72 H152 C15 single 1.089 0.010 0.989 0.005 -A72 C15 C16 single 1.524 0.020 1.524 0.020 -A72 H161 C16 single 1.089 0.010 0.989 0.005 -A72 H162 C16 single 1.089 0.010 0.989 0.005 -A72 C16 C17 single 1.524 0.020 1.524 0.020 -A72 H171 C17 single 1.089 0.010 0.989 0.005 -A72 H172 C17 single 1.089 0.010 0.989 0.005 -A72 C17 N18 single 1.472 0.020 1.472 0.020 -A72 H181 N18 single 1.036 0.016 0.914 0.007 -A72 H182 N18 single 1.036 0.016 0.914 0.007 -A72 N18 PT single 2.035 0.020 2.035 0.020 -A72 N19 PT single 2.035 0.020 2.035 0.020 -A72 H191 N19 single 1.036 0.016 0.914 0.007 -A72 H192 N19 single 1.036 0.016 0.914 0.007 -A72 H193 N19 single 1.036 0.016 0.914 0.007 -A72 N20 PT single 2.035 0.020 2.035 0.020 -A72 H201 N20 single 1.036 0.016 0.914 0.007 -A72 H202 N20 single 1.036 0.016 0.914 0.007 -A72 H203 N20 single 1.036 0.016 0.914 0.007 -A72 PT N21 single 2.035 0.020 2.035 0.020 -A72 H211 N21 single 1.036 0.016 0.914 0.007 -A72 H212 N21 single 1.036 0.016 0.914 0.007 -A72 N21 C22 single 1.472 0.020 1.472 0.020 -A72 H221 C22 single 1.089 0.010 0.989 0.005 -A72 H222 C22 single 1.089 0.010 0.989 0.005 -A72 C22 C23 single 1.524 0.020 1.524 0.020 -A72 H231 C23 single 1.089 0.010 0.989 0.005 -A72 H232 C23 single 1.089 0.010 0.989 0.005 -A72 C23 C24 single 1.524 0.020 1.524 0.020 -A72 H241 C24 single 1.089 0.010 0.989 0.005 -A72 H242 C24 single 1.089 0.010 0.989 0.005 -A72 C24 C25 single 1.524 0.020 1.524 0.020 -A72 H251 C25 single 1.089 0.010 0.989 0.005 -A72 H252 C25 single 1.089 0.010 0.989 0.005 -A72 C25 C26 single 1.524 0.020 1.524 0.020 -A72 H261 C26 single 1.089 0.010 0.989 0.005 -A72 H262 C26 single 1.089 0.010 0.989 0.005 -A72 C26 C27 single 1.513 0.020 1.513 0.020 -A72 H271 C27 single 1.089 0.010 0.989 0.005 -A72 H272 C27 single 1.089 0.010 0.989 0.005 -A72 H273 C27 single 1.089 0.010 0.989 0.005 +A72 N18 PT SINGLE n 2.02 0.03 2.02 0.03 +A72 N19 PT SINGLE n 2.02 0.03 2.02 0.03 +A72 N20 PT SINGLE n 2.02 0.03 2.02 0.03 +A72 PT N21 SINGLE n 2.02 0.03 2.02 0.03 +A72 C12 C13 SINGLE n 1.513 0.0200 1.513 0.0200 +A72 C13 C14 SINGLE n 1.520 0.0170 1.520 0.0170 +A72 C14 C15 SINGLE n 1.523 0.0122 1.523 0.0122 +A72 C15 C16 SINGLE n 1.524 0.0122 1.524 0.0122 +A72 C16 C17 SINGLE n 1.513 0.0142 1.513 0.0142 +A72 C17 N18 SINGLE n 1.467 0.0200 1.467 0.0200 +A72 N21 C22 SINGLE n 1.467 0.0200 1.467 0.0200 +A72 C22 C23 SINGLE n 1.513 0.0142 1.513 0.0142 +A72 C23 C24 SINGLE n 1.524 0.0122 1.524 0.0122 +A72 C24 C25 SINGLE n 1.523 0.0122 1.523 0.0122 +A72 C25 C26 SINGLE n 1.520 0.0170 1.520 0.0170 +A72 C26 C27 SINGLE n 1.513 0.0200 1.513 0.0200 +A72 C12 H121 SINGLE n 1.092 0.0100 0.976 0.0140 +A72 C12 H122 SINGLE n 1.092 0.0100 0.976 0.0140 +A72 C12 H123 SINGLE n 1.092 0.0100 0.976 0.0140 +A72 C13 H131 SINGLE n 1.092 0.0100 0.981 0.0155 +A72 C13 H132 SINGLE n 1.092 0.0100 0.981 0.0155 +A72 C14 H141 SINGLE n 1.092 0.0100 0.982 0.0163 +A72 C14 H142 SINGLE n 1.092 0.0100 0.982 0.0163 +A72 C15 H151 SINGLE n 1.092 0.0100 0.982 0.0163 +A72 C15 H152 SINGLE n 1.092 0.0100 0.982 0.0163 +A72 C16 H161 SINGLE n 1.092 0.0100 0.982 0.0163 +A72 C16 H162 SINGLE n 1.092 0.0100 0.982 0.0163 +A72 C17 H171 SINGLE n 1.092 0.0100 0.983 0.0200 +A72 C17 H172 SINGLE n 1.092 0.0100 0.983 0.0200 +A72 N18 H181 SINGLE n 1.018 0.0520 0.881 0.0200 +A72 N18 H182 SINGLE n 1.018 0.0520 0.881 0.0200 +A72 N19 H191 SINGLE n 1.018 0.0520 0.898 0.0200 +A72 N19 H192 SINGLE n 1.018 0.0520 0.898 0.0200 +A72 N19 H193 SINGLE n 1.018 0.0520 0.898 0.0200 +A72 N20 H201 SINGLE n 1.018 0.0520 0.898 0.0200 +A72 N20 H202 SINGLE n 1.018 0.0520 0.898 0.0200 +A72 N20 H203 SINGLE n 1.018 0.0520 0.898 0.0200 +A72 N21 H211 SINGLE n 1.018 0.0520 0.881 0.0200 +A72 N21 H212 SINGLE n 1.018 0.0520 0.881 0.0200 +A72 C22 H221 SINGLE n 1.092 0.0100 0.983 0.0200 +A72 C22 H222 SINGLE n 1.092 0.0100 0.983 0.0200 +A72 C23 H231 SINGLE n 1.092 0.0100 0.982 0.0163 +A72 C23 H232 SINGLE n 1.092 0.0100 0.982 0.0163 +A72 C24 H241 SINGLE n 1.092 0.0100 0.982 0.0163 +A72 C24 H242 SINGLE n 1.092 0.0100 0.982 0.0163 +A72 C25 H251 SINGLE n 1.092 0.0100 0.982 0.0163 +A72 C25 H252 SINGLE n 1.092 0.0100 0.982 0.0163 +A72 C26 H261 SINGLE n 1.092 0.0100 0.981 0.0155 +A72 C26 H262 SINGLE n 1.092 0.0100 0.981 0.0155 +A72 C27 H271 SINGLE n 1.092 0.0100 0.976 0.0140 +A72 C27 H272 SINGLE n 1.092 0.0100 0.976 0.0140 +A72 C27 H273 SINGLE n 1.092 0.0100 0.976 0.0140 loop_ _chem_comp_angle.comp_id @@ -202,108 +261,108 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -A72 H271 C27 H272 109.470 3.000 -A72 H271 C27 H273 109.470 3.000 -A72 H272 C27 H273 109.470 3.000 -A72 H271 C27 C26 109.470 3.000 -A72 H272 C27 C26 109.470 3.000 -A72 H273 C27 C26 109.470 3.000 -A72 C27 C26 H261 109.470 3.000 -A72 C27 C26 H262 109.470 3.000 -A72 C27 C26 C25 111.000 3.000 -A72 H261 C26 H262 107.900 3.000 -A72 H261 C26 C25 109.470 3.000 -A72 H262 C26 C25 109.470 3.000 -A72 C26 C25 H251 109.470 3.000 -A72 C26 C25 H252 109.470 3.000 -A72 C26 C25 C24 111.000 3.000 -A72 H251 C25 H252 107.900 3.000 -A72 H251 C25 C24 109.470 3.000 -A72 H252 C25 C24 109.470 3.000 -A72 C25 C24 H241 109.470 3.000 -A72 C25 C24 H242 109.470 3.000 -A72 C25 C24 C23 111.000 3.000 -A72 H241 C24 H242 107.900 3.000 -A72 H241 C24 C23 109.470 3.000 -A72 H242 C24 C23 109.470 3.000 -A72 C24 C23 H231 109.470 3.000 -A72 C24 C23 H232 109.470 3.000 -A72 C24 C23 C22 111.000 3.000 -A72 H231 C23 H232 107.900 3.000 -A72 H231 C23 C22 109.470 3.000 -A72 H232 C23 C22 109.470 3.000 -A72 C23 C22 H221 109.470 3.000 -A72 C23 C22 H222 109.470 3.000 -A72 C23 C22 N21 109.500 3.000 -A72 H221 C22 H222 107.900 3.000 -A72 H221 C22 N21 109.500 3.000 -A72 H222 C22 N21 109.500 3.000 -A72 C22 N21 H211 109.500 3.000 -A72 C22 N21 H212 109.500 3.000 -A72 C22 N21 PT 109.500 3.000 -A72 H211 N21 H212 109.500 3.000 -A72 H211 N21 PT 109.500 3.000 -A72 H212 N21 PT 109.500 3.000 -A72 N21 PT N20 90.000 3.000 -A72 N21 PT N19 90.000 3.000 -A72 N21 PT N18 180.000 3.000 -A72 N20 PT N19 180.000 3.000 -A72 N20 PT N18 90.000 3.000 -A72 N19 PT N18 90.000 3.000 -A72 PT N20 H203 109.500 3.000 -A72 PT N20 H202 109.500 3.000 -A72 PT N20 H201 109.500 3.000 -A72 H203 N20 H202 109.470 3.000 -A72 H203 N20 H201 109.470 3.000 -A72 H202 N20 H201 109.470 3.000 -A72 PT N19 H193 109.500 3.000 -A72 PT N19 H192 109.500 3.000 -A72 PT N19 H191 109.500 3.000 -A72 H193 N19 H192 109.470 3.000 -A72 H193 N19 H191 109.470 3.000 -A72 H192 N19 H191 109.470 3.000 -A72 PT N18 H181 109.500 3.000 -A72 PT N18 H182 109.500 3.000 -A72 PT N18 C17 109.500 3.000 -A72 H181 N18 H182 109.500 3.000 -A72 H181 N18 C17 109.500 3.000 -A72 H182 N18 C17 109.500 3.000 -A72 N18 C17 H171 109.500 3.000 -A72 N18 C17 H172 109.500 3.000 -A72 N18 C17 C16 109.500 3.000 -A72 H171 C17 H172 107.900 3.000 -A72 H171 C17 C16 109.470 3.000 -A72 H172 C17 C16 109.470 3.000 -A72 C17 C16 H161 109.470 3.000 -A72 C17 C16 H162 109.470 3.000 -A72 C17 C16 C15 111.000 3.000 -A72 H161 C16 H162 107.900 3.000 -A72 H161 C16 C15 109.470 3.000 -A72 H162 C16 C15 109.470 3.000 -A72 C16 C15 H151 109.470 3.000 -A72 C16 C15 H152 109.470 3.000 -A72 C16 C15 C14 111.000 3.000 -A72 H151 C15 H152 107.900 3.000 -A72 H151 C15 C14 109.470 3.000 -A72 H152 C15 C14 109.470 3.000 -A72 C15 C14 H141 109.470 3.000 -A72 C15 C14 H142 109.470 3.000 -A72 C15 C14 C13 111.000 3.000 -A72 H141 C14 H142 107.900 3.000 -A72 H141 C14 C13 109.470 3.000 -A72 H142 C14 C13 109.470 3.000 -A72 C14 C13 H131 109.470 3.000 -A72 C14 C13 H132 109.470 3.000 -A72 C14 C13 C12 111.000 3.000 -A72 H131 C13 H132 107.900 3.000 -A72 H131 C13 C12 109.470 3.000 -A72 H132 C13 C12 109.470 3.000 -A72 C13 C12 H123 109.470 3.000 -A72 C13 C12 H122 109.470 3.000 -A72 C13 C12 H121 109.470 3.000 -A72 H123 C12 H122 109.470 3.000 -A72 H123 C12 H121 109.470 3.000 -A72 H122 C12 H121 109.470 3.000 +A72 PT N18 C17 109.47 5.0 +A72 PT N18 H181 109.47 5.0 +A72 PT N18 H182 109.47 5.0 +A72 PT N19 H191 109.47 5.0 +A72 PT N19 H192 109.47 5.0 +A72 PT N19 H193 109.47 5.0 +A72 PT N20 H201 109.47 5.0 +A72 PT N20 H202 109.47 5.0 +A72 PT N20 H203 109.47 5.0 +A72 PT N21 H211 109.47 5.0 +A72 PT N21 H212 109.47 5.0 +A72 PT N21 C22 109.47 5.0 +A72 C13 C12 H121 109.544 1.50 +A72 C13 C12 H122 109.544 1.50 +A72 C13 C12 H123 109.544 1.50 +A72 H121 C12 H122 109.381 1.50 +A72 H121 C12 H123 109.381 1.50 +A72 H122 C12 H123 109.381 1.50 +A72 C12 C13 C14 114.014 3.00 +A72 C12 C13 H131 108.861 1.94 +A72 C12 C13 H132 108.861 1.94 +A72 C14 C13 H131 108.682 2.59 +A72 C14 C13 H132 108.682 2.59 +A72 H131 C13 H132 107.740 2.11 +A72 C13 C14 C15 114.717 3.00 +A72 C13 C14 H141 108.530 2.67 +A72 C13 C14 H142 108.530 2.67 +A72 C15 C14 H141 108.648 1.50 +A72 C15 C14 H142 108.648 1.50 +A72 H141 C14 H142 107.566 1.82 +A72 C14 C15 C16 113.864 3.00 +A72 C14 C15 H151 108.648 1.50 +A72 C14 C15 H152 108.648 1.50 +A72 C16 C15 H151 108.819 1.50 +A72 C16 C15 H152 108.819 1.50 +A72 H151 C15 H152 107.566 1.82 +A72 C15 C16 C17 113.406 1.50 +A72 C15 C16 H161 108.993 1.92 +A72 C15 C16 H162 108.993 1.92 +A72 C17 C16 H161 108.846 1.54 +A72 C17 C16 H162 108.846 1.54 +A72 H161 C16 H162 107.958 2.23 +A72 C16 C17 N18 114.066 3.00 +A72 C16 C17 H171 109.277 3.00 +A72 C16 C17 H172 109.277 3.00 +A72 N18 C17 H171 108.448 3.00 +A72 N18 C17 H172 108.448 3.00 +A72 H171 C17 H172 107.705 3.00 +A72 C17 N18 H181 109.340 3.00 +A72 C17 N18 H182 109.340 3.00 +A72 H181 N18 H182 108.079 3.00 +A72 H191 N19 H192 107.512 3.00 +A72 H191 N19 H193 107.512 3.00 +A72 H192 N19 H193 107.512 3.00 +A72 H201 N20 H202 107.512 3.00 +A72 H201 N20 H203 107.512 3.00 +A72 H202 N20 H203 107.512 3.00 +A72 C22 N21 H211 109.340 3.00 +A72 C22 N21 H212 109.340 3.00 +A72 H211 N21 H212 108.079 3.00 +A72 N21 C22 C23 114.066 3.00 +A72 N21 C22 H221 108.448 3.00 +A72 N21 C22 H222 108.448 3.00 +A72 C23 C22 H221 109.277 3.00 +A72 C23 C22 H222 109.277 3.00 +A72 H221 C22 H222 107.705 3.00 +A72 C22 C23 C24 113.406 1.50 +A72 C22 C23 H231 108.846 1.54 +A72 C22 C23 H232 108.846 1.54 +A72 C24 C23 H231 108.993 1.92 +A72 C24 C23 H232 108.993 1.92 +A72 H231 C23 H232 107.958 2.23 +A72 C23 C24 C25 113.864 3.00 +A72 C23 C24 H241 108.819 1.50 +A72 C23 C24 H242 108.819 1.50 +A72 C25 C24 H241 108.648 1.50 +A72 C25 C24 H242 108.648 1.50 +A72 H241 C24 H242 107.566 1.82 +A72 C24 C25 C26 114.717 3.00 +A72 C24 C25 H251 108.648 1.50 +A72 C24 C25 H252 108.648 1.50 +A72 C26 C25 H251 108.530 2.67 +A72 C26 C25 H252 108.530 2.67 +A72 H251 C25 H252 107.566 1.82 +A72 C25 C26 C27 114.014 3.00 +A72 C25 C26 H261 108.682 2.59 +A72 C25 C26 H262 108.682 2.59 +A72 C27 C26 H261 108.861 1.94 +A72 C27 C26 H262 108.861 1.94 +A72 H261 C26 H262 107.740 2.11 +A72 C26 C27 H271 109.544 1.50 +A72 C26 C27 H272 109.544 1.50 +A72 C26 C27 H273 109.544 1.50 +A72 H271 C27 H272 109.381 1.50 +A72 H271 C27 H273 109.381 1.50 +A72 H272 C27 H273 109.381 1.50 +A72 N18 PT N19 90.01 6.28 +A72 N18 PT N20 90.01 6.28 +A72 N18 PT N21 180.0 5.03 +A72 N19 PT N20 180.0 5.03 +A72 N19 PT N21 90.01 6.28 +A72 N20 PT N21 90.01 6.28 loop_ _chem_comp_tor.comp_id @@ -315,29 +374,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -A72 var_1 H273 C27 C26 C25 -153.584 20.000 3 -A72 var_2 C27 C26 C25 C24 -81.480 20.000 3 -A72 var_3 C26 C25 C24 C23 157.969 20.000 3 -A72 var_4 C25 C24 C23 C22 -138.845 20.000 3 -A72 var_5 C24 C23 C22 N21 65.607 20.000 3 -A72 var_6 C23 C22 N21 PT 153.688 20.000 1 -A72 var_7 C22 N21 PT N20 0.000 20.000 1 -A72 var_8 H203 N20 PT N21 0.000 20.000 1 -A72 var_9 H193 N19 PT N21 0.000 20.000 1 -A72 var_10 H181 N18 PT N20 0.000 20.000 1 -A72 var_11 PT N18 C17 C16 173.068 20.000 1 -A72 var_12 N18 C17 C16 C15 -166.679 20.000 3 -A72 var_13 C17 C16 C15 C14 178.483 20.000 3 -A72 var_14 C16 C15 C14 C13 -178.623 20.000 3 -A72 var_15 C15 C14 C13 C12 -67.680 20.000 3 -A72 var_16 C14 C13 C12 H121 -1.295 20.000 3 +A72 sp3_sp3_1 H121 C12 C13 C14 180.000 10.0 3 +A72 sp3_sp3_2 N21 C22 C23 C24 180.000 10.0 3 +A72 sp3_sp3_3 C22 C23 C24 C25 180.000 10.0 3 +A72 sp3_sp3_4 C23 C24 C25 C26 180.000 10.0 3 +A72 sp3_sp3_5 C24 C25 C26 C27 180.000 10.0 3 +A72 sp3_sp3_6 C25 C26 C27 H271 180.000 10.0 3 +A72 sp3_sp3_7 C12 C13 C14 C15 180.000 10.0 3 +A72 sp3_sp3_8 C13 C14 C15 C16 180.000 10.0 3 +A72 sp3_sp3_9 C14 C15 C16 C17 180.000 10.0 3 +A72 sp3_sp3_10 C15 C16 C17 N18 180.000 10.0 3 +A72 sp3_sp3_11 C16 C17 N18 H181 180.000 10.0 3 +A72 sp3_sp3_12 C23 C22 N21 H211 180.000 10.0 3 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -A72 chir_01 PT N21 N18 N20 cross2 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +A72 acedrg 311 'dictionary generator' +A72 'acedrg_database' 12 'data source' +A72 rdkit 2019.09.1 'Chemoinformatics tool' +A72 servalcat 0.4.93 'optimization tool' +A72 metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/AAS.cif b/a/AAS.cif index d938534ba..413f03d7d 100644 --- a/a/AAS.cif +++ b/a/AAS.cif @@ -7,44 +7,45 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -AAS AAS '3-ACTOXYMERCURI-4-AMINOBENZENESULFON' NON-POLYMER 26 16 . +AAS AAS 3-ACTOXYMERCURI-4-AMINOBENZENESULFONAMIDE NON-POLYMER 25 15 . data_comp_AAS loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AAS O4 O O -0.500 0.000 0.000 0.000 -AAS C7 C C 0.000 -0.224 -1.231 -0.028 -AAS C8 C CH3 0.000 0.924 -2.206 -0.047 -AAS H83 H H 0.000 1.520 -2.036 -0.907 -AAS H82 H H 0.000 1.516 -2.075 0.822 -AAS H81 H H 0.000 0.548 -3.196 -0.070 -AAS O3 O O2 -0.500 -1.402 -1.651 -0.041 -AAS HG HG HG 0.000 -2.906 -0.343 -0.014 -AAS C3 C CR6 0.000 -4.434 1.097 0.014 -AAS C2 C CR16 0.000 -5.764 0.729 0.012 -AAS H2 H H 0.000 -6.035 -0.319 -0.005 -AAS C4 C CR6 0.000 -4.087 2.443 0.035 -AAS N2 N NH2 0.000 -2.742 2.819 0.036 -AAS HN22 H H 0.000 -2.477 3.802 0.051 -AAS HN21 H H 0.000 -2.005 2.117 0.023 -AAS C5 C CR16 0.000 -5.082 3.413 0.055 -AAS H5 H H 0.000 -4.816 4.462 0.071 -AAS C6 C CR16 0.000 -6.411 3.036 0.054 -AAS H6 H H 0.000 -7.187 3.792 0.070 -AAS C1 C CR6 0.000 -6.752 1.696 0.032 -AAS S1 S ST 0.000 -8.449 1.222 0.024 -AAS O1 O OS 0.000 -9.172 2.327 -0.499 -AAS O2 O OS 0.000 -8.498 -0.079 -0.546 -AAS N1 N NH2 0.000 -8.920 1.058 1.603 -AAS HN12 H H 0.000 -9.873 0.787 1.839 -AAS HN11 H H 0.000 -8.264 1.226 2.364 +AAS HG HG HG HG 2.00 -1.288 -0.271 -0.048 +AAS C1 C1 C CR6 0 2.991 0.359 0.042 +AAS C2 C2 C CR16 0 1.719 -0.193 0.007 +AAS C3 C3 C CR6 -1 0.593 0.621 -0.018 +AAS C4 C4 C CR6 0 0.741 2.003 -0.015 +AAS C5 C5 C CR16 0 2.015 2.562 0.014 +AAS C6 C6 C CR16 0 3.125 1.742 0.039 +AAS C7 C7 C C 0 -4.063 -0.247 -0.035 +AAS C8 C8 C CH3 0 -5.507 -0.662 0.009 +AAS S1 S1 S S3 0 4.418 -0.689 0.070 +AAS O1 O1 O O 0 5.507 0.064 0.598 +AAS O2 O2 O O 0 4.053 -1.906 0.718 +AAS O3 O3 O OC -1 -3.188 -1.142 -0.081 +AAS O4 O4 O O 0 -3.808 0.978 -0.025 +AAS N1 N1 N N32 0 4.794 -1.059 -1.442 +AAS N2 N2 N NH2 0 -0.349 2.783 -0.041 +AAS H2 H2 H H 0 1.629 -1.131 0.006 +AAS H5 H5 H H 0 2.124 3.497 0.016 +AAS H6 H6 H H 0 3.978 2.127 0.059 +AAS H81 H81 H H 0 -5.571 -1.629 -0.002 +AAS H82 H82 H H 0 -5.973 -0.301 -0.761 +AAS H83 H83 H H 0 -5.918 -0.323 0.818 +AAS HN11 HN11 H H 0 4.921 -0.370 -1.941 +AAS HN12 HN12 H H 0 5.377 -1.687 -1.506 +AAS HN21 HN21 H H 0 -1.157 2.432 -0.059 +AAS HN22 HN22 H H 0 -0.281 3.663 -0.039 loop_ _chem_comp_tree.comp_id @@ -52,69 +53,100 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -AAS O4 n/a C7 START -AAS C7 O4 O3 . -AAS C8 C7 H81 . -AAS H83 C8 . . -AAS H82 C8 . . -AAS H81 C8 . . -AAS O3 C7 HG . -AAS HG O3 C3 . -AAS C3 HG C4 . -AAS C2 C3 H2 . -AAS H2 C2 . . -AAS C4 C3 C5 . -AAS N2 C4 HN21 . -AAS HN22 N2 . . -AAS HN21 N2 . . -AAS C5 C4 C6 . -AAS H5 C5 . . -AAS C6 C5 C1 . -AAS H6 C6 . . -AAS C1 C6 S1 . -AAS S1 C1 N1 . -AAS O1 S1 . . -AAS O2 S1 . . -AAS N1 S1 HN11 . -AAS HN12 N1 . . -AAS HN11 N1 . END -AAS C1 C2 . ADD +AAS O4 n/a C7 START +AAS C7 O4 O3 . +AAS C8 C7 H81 . +AAS H83 C8 . . +AAS H82 C8 . . +AAS H81 C8 . . +AAS O3 C7 HG . +AAS HG O3 C3 . +AAS C3 HG C4 . +AAS C2 C3 H2 . +AAS H2 C2 . . +AAS C4 C3 C5 . +AAS N2 C4 HN21 . +AAS HN22 N2 . . +AAS HN21 N2 . . +AAS C5 C4 C6 . +AAS H5 C5 . . +AAS C6 C5 C1 . +AAS H6 C6 . . +AAS C1 C6 S1 . +AAS S1 C1 N1 . +AAS O1 S1 . . +AAS O2 S1 . . +AAS N1 S1 HN11 . +AAS HN12 N1 . . +AAS HN11 N1 . END +AAS C1 C2 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AAS C1 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|H<1>} +AAS C2 C[6a](C[6a]C[6a]S)(C[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +AAS C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<3>,1|H<1>,1|S<4>} +AAS C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(NHH){1|C<3>,2|H<1>} +AAS C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|S<4>} +AAS C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|H<1>,1|N<3>} +AAS C7 C(CH3)(O)2 +AAS C8 C(COO)(H)3 +AAS S1 S(C[6a]C[6a]2)(NHH)(O)2 +AAS O1 O(SC[6a]NO) +AAS O2 O(SC[6a]NO) +AAS O3 O(CCO) +AAS O4 O(CCO) +AAS N1 N(SC[6a]OO)(H)2 +AAS N2 N(C[6a]C[6a]2)(H)2 +AAS H2 H(C[6a]C[6a]2) +AAS H5 H(C[6a]C[6a]2) +AAS H6 H(C[6a]C[6a]2) +AAS H81 H(CCHH) +AAS H82 H(CCHH) +AAS H83 H(CCHH) +AAS HN11 H(NHS) +AAS HN12 H(NHS) +AAS HN21 H(NC[6a]H) +AAS HN22 H(NC[6a]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AAS C1 C2 double 1.390 0.020 1.390 0.020 -AAS C1 C6 single 1.390 0.020 1.390 0.020 -AAS S1 C1 single 1.595 0.020 1.595 0.020 -AAS C2 C3 single 1.390 0.020 1.390 0.020 -AAS H2 C2 single 1.082 0.013 0.975 0.010 -AAS C4 C3 double 1.487 0.020 1.487 0.020 -AAS C3 HG single 2.295 0.020 2.295 0.020 -AAS C5 C4 single 1.390 0.020 1.390 0.020 -AAS N2 C4 single 1.355 0.020 1.355 0.020 -AAS C6 C5 double 1.390 0.020 1.390 0.020 -AAS H5 C5 single 1.082 0.013 0.975 0.010 -AAS H6 C6 single 1.082 0.013 0.975 0.010 -AAS C8 C7 single 1.500 0.020 1.500 0.020 -AAS O3 C7 deloc 1.454 0.020 1.454 0.020 -AAS C7 O4 deloc 1.220 0.020 1.220 0.020 -AAS H81 C8 single 1.089 0.010 0.989 0.005 -AAS H82 C8 single 1.089 0.010 0.989 0.005 -AAS H83 C8 single 1.089 0.010 0.989 0.005 -AAS HG O3 single 2.234 0.020 2.234 0.020 -AAS O1 S1 double 1.436 0.020 1.436 0.020 -AAS O2 S1 double 1.436 0.020 1.436 0.020 -AAS N1 S1 single 1.600 0.020 1.600 0.020 -AAS HN11 N1 single 1.036 0.016 0.914 0.007 -AAS HN12 N1 single 1.036 0.016 0.914 0.007 -AAS HN21 N2 single 1.016 0.010 0.899 0.007 -AAS HN22 N2 single 1.016 0.010 0.899 0.007 +AAS C3 HG SINGLE n 2.08 0.03 2.08 0.03 +AAS HG O3 SINGLE n 2.09 0.04 2.09 0.04 +AAS C1 C2 DOUBLE y 1.385 0.0100 1.385 0.0100 +AAS C1 C6 SINGLE y 1.387 0.0100 1.387 0.0100 +AAS C1 S1 SINGLE n 1.767 0.0100 1.767 0.0100 +AAS C2 C3 SINGLE y 1.391 0.0200 1.391 0.0200 +AAS C3 C4 DOUBLE y 1.391 0.0200 1.391 0.0200 +AAS C4 C5 SINGLE y 1.390 0.0140 1.390 0.0140 +AAS C4 N2 SINGLE n 1.335 0.0136 1.335 0.0136 +AAS C5 C6 DOUBLE y 1.380 0.0100 1.380 0.0100 +AAS C7 C8 SINGLE n 1.502 0.0200 1.502 0.0200 +AAS C7 O3 SINGLE n 1.251 0.0200 1.251 0.0200 +AAS C7 O4 DOUBLE n 1.251 0.0200 1.251 0.0200 +AAS S1 O1 DOUBLE n 1.426 0.0100 1.426 0.0100 +AAS S1 O2 DOUBLE n 1.426 0.0100 1.426 0.0100 +AAS S1 N1 SINGLE n 1.602 0.0108 1.602 0.0108 +AAS C2 H2 SINGLE n 1.085 0.0150 0.943 0.0200 +AAS C5 H5 SINGLE n 1.085 0.0150 0.942 0.0189 +AAS C6 H6 SINGLE n 1.085 0.0150 0.937 0.0168 +AAS C8 H81 SINGLE n 1.092 0.0100 0.969 0.0158 +AAS C8 H82 SINGLE n 1.092 0.0100 0.969 0.0158 +AAS C8 H83 SINGLE n 1.092 0.0100 0.969 0.0158 +AAS N1 HN11 SINGLE n 1.018 0.0520 0.860 0.0200 +AAS N1 HN12 SINGLE n 1.018 0.0520 0.860 0.0200 +AAS N2 HN21 SINGLE n 1.013 0.0120 0.880 0.0200 +AAS N2 HN22 SINGLE n 1.013 0.0120 0.880 0.0200 loop_ _chem_comp_angle.comp_id @@ -123,47 +155,47 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AAS O4 C7 C8 123.000 3.000 -AAS O4 C7 O3 119.000 3.000 -AAS C8 C7 O3 120.000 3.000 -AAS C7 C8 H83 109.470 3.000 -AAS C7 C8 H82 109.470 3.000 -AAS C7 C8 H81 109.470 3.000 -AAS H83 C8 H82 109.470 3.000 -AAS H83 C8 H81 109.470 3.000 -AAS H82 C8 H81 109.470 3.000 -AAS C7 O3 HG 120.000 3.000 -AAS O3 HG C3 180.000 3.000 -AAS HG C3 C2 120.000 3.000 -AAS HG C3 C4 120.000 3.000 -AAS C2 C3 C4 120.000 3.000 -AAS C3 C2 H2 120.000 3.000 -AAS C3 C2 C1 120.000 3.000 -AAS H2 C2 C1 120.000 3.000 -AAS C3 C4 N2 120.000 3.000 -AAS C3 C4 C5 120.000 3.000 -AAS N2 C4 C5 120.000 3.000 -AAS C4 N2 HN22 120.000 3.000 -AAS C4 N2 HN21 120.000 3.000 -AAS HN22 N2 HN21 120.000 3.000 -AAS C4 C5 H5 120.000 3.000 -AAS C4 C5 C6 120.000 3.000 -AAS H5 C5 C6 120.000 3.000 -AAS C5 C6 H6 120.000 3.000 -AAS C5 C6 C1 120.000 3.000 -AAS H6 C6 C1 120.000 3.000 -AAS C6 C1 S1 120.000 3.000 -AAS C6 C1 C2 120.000 3.000 -AAS S1 C1 C2 120.000 3.000 -AAS C1 S1 O1 109.500 3.000 -AAS C1 S1 O2 109.500 3.000 -AAS C1 S1 N1 109.500 3.000 -AAS O1 S1 O2 109.500 3.000 -AAS O1 S1 N1 109.500 3.000 -AAS O2 S1 N1 109.500 3.000 -AAS S1 N1 HN12 120.000 3.000 -AAS S1 N1 HN11 120.000 3.000 -AAS HN12 N1 HN11 120.000 3.000 +AAS HG C3 C2 119.8015 5.0 +AAS HG C3 C4 119.8015 5.0 +AAS HG O3 C7 109.47 5.0 +AAS C2 C1 C6 118.955 1.50 +AAS C2 C1 S1 120.371 1.50 +AAS C6 C1 S1 120.674 1.50 +AAS C1 C2 C3 120.397 1.50 +AAS C1 C2 H2 118.905 1.50 +AAS C3 C2 H2 120.698 1.50 +AAS C2 C3 C4 120.397 3.00 +AAS C3 C4 C5 120.397 1.50 +AAS C3 C4 N2 119.067 1.50 +AAS C5 C4 N2 120.536 1.50 +AAS C4 C5 C6 119.577 1.50 +AAS C4 C5 H5 120.527 1.50 +AAS C6 C5 H5 119.896 1.50 +AAS C1 C6 C5 120.276 1.50 +AAS C1 C6 H6 119.962 1.50 +AAS C5 C6 H6 119.761 1.50 +AAS C8 C7 O3 117.966 3.00 +AAS C8 C7 O4 117.966 3.00 +AAS O3 C7 O4 124.069 3.00 +AAS C7 C8 H81 109.683 1.50 +AAS C7 C8 H82 109.683 1.50 +AAS C7 C8 H83 109.683 1.50 +AAS H81 C8 H82 109.386 2.29 +AAS H81 C8 H83 109.386 2.29 +AAS H82 C8 H83 109.386 2.29 +AAS C1 S1 O1 107.403 1.50 +AAS C1 S1 O2 107.403 1.50 +AAS C1 S1 N1 108.409 1.50 +AAS O1 S1 O2 119.006 1.50 +AAS O1 S1 N1 107.150 1.50 +AAS O2 S1 N1 107.150 1.50 +AAS S1 N1 HN11 113.417 3.00 +AAS S1 N1 HN12 113.417 3.00 +AAS HN11 N1 HN12 116.246 3.00 +AAS C4 N2 HN21 120.331 3.00 +AAS C4 N2 HN22 120.331 3.00 +AAS HN21 N2 HN22 119.338 3.00 +AAS C3 HG O3 180.0 5.0 loop_ _chem_comp_tor.comp_id @@ -175,19 +207,16 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -AAS var_1 O4 C7 C8 H81 179.979 20.000 1 -AAS var_2 O4 C7 O3 HG -0.022 20.000 1 -AAS var_3 C7 O3 HG C3 180.000 20.000 1 -AAS var_4 C2 C3 HG O3 180.000 20.000 1 -AAS CONST_1 HG C3 C2 C1 180.000 0.000 0 -AAS CONST_2 HG C3 C4 C5 180.000 0.000 0 -AAS CONST_3 C3 C4 N2 HN21 0.000 0.000 0 -AAS CONST_4 C3 C4 C5 C6 0.000 0.000 0 -AAS CONST_5 C4 C5 C6 C1 0.000 0.000 0 -AAS CONST_6 C5 C6 C1 S1 180.000 0.000 0 -AAS CONST_7 C6 C1 C2 C3 0.000 0.000 0 -AAS var_5 C6 C1 S1 N1 -90.234 20.000 1 -AAS var_6 C1 S1 N1 HN11 -0.007 20.000 1 +AAS const_0 S1 C1 C2 C3 180.000 0.0 1 +AAS const_1 S1 C1 C6 C5 180.000 0.0 1 +AAS sp2_sp3_1 C2 C1 S1 O1 150.000 20.0 6 +AAS const_2 C1 C2 C3 C4 0.000 0.0 1 +AAS const_3 C2 C3 C4 N2 180.000 0.0 1 +AAS sp2_sp2_1 C3 C4 N2 HN21 0.000 5.0 2 +AAS const_4 N2 C4 C5 C6 180.000 0.0 1 +AAS const_5 C4 C5 C6 C1 0.000 0.0 1 +AAS sp2_sp3_2 O3 C7 C8 H81 0.000 20.0 6 +AAS sp3_sp3_1 HN11 N1 S1 O1 -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -197,37 +226,56 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -AAS chir_01 S1 C1 O1 O2 negativ -AAS chir_02 HG O3 C3 . cross0 +AAS chir_1 S1 O1 O2 N1 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -AAS plan-1 C1 0.020 -AAS plan-1 C2 0.020 -AAS plan-1 C6 0.020 -AAS plan-1 S1 0.020 -AAS plan-1 C3 0.020 -AAS plan-1 C4 0.020 -AAS plan-1 C5 0.020 -AAS plan-1 H2 0.020 -AAS plan-1 HG 0.020 -AAS plan-1 N2 0.020 -AAS plan-1 H5 0.020 -AAS plan-1 H6 0.020 -AAS plan-1 HN22 0.020 -AAS plan-1 HN21 0.020 -AAS plan-2 C7 0.020 -AAS plan-2 C8 0.020 -AAS plan-2 O3 0.020 -AAS plan-2 O4 0.020 -AAS plan-3 N1 0.020 -AAS plan-3 S1 0.020 -AAS plan-3 HN11 0.020 -AAS plan-3 HN12 0.020 -AAS plan-4 N2 0.020 -AAS plan-4 C4 0.020 -AAS plan-4 HN21 0.020 -AAS plan-4 HN22 0.020 +AAS plan-4 HG 0.060 +AAS plan-4 C3 0.060 +AAS plan-4 C2 0.060 +AAS plan-4 C4 0.060 +AAS plan-1 C1 0.020 +AAS plan-1 C2 0.020 +AAS plan-1 C3 0.020 +AAS plan-1 C4 0.020 +AAS plan-1 C5 0.020 +AAS plan-1 C6 0.020 +AAS plan-1 H2 0.020 +AAS plan-1 H5 0.020 +AAS plan-1 H6 0.020 +AAS plan-1 N2 0.020 +AAS plan-1 S1 0.020 +AAS plan-2 C7 0.020 +AAS plan-2 C8 0.020 +AAS plan-2 O3 0.020 +AAS plan-2 O4 0.020 +AAS plan-3 C4 0.020 +AAS plan-3 HN21 0.020 +AAS plan-3 HN22 0.020 +AAS plan-3 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +AAS ring-1 C1 YES +AAS ring-1 C2 YES +AAS ring-1 C3 YES +AAS ring-1 C4 YES +AAS ring-1 C5 YES +AAS ring-1 C6 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AAS acedrg 311 'dictionary generator' +AAS 'acedrg_database' 12 'data source' +AAS rdkit 2019.09.1 'Chemoinformatics tool' +AAS servalcat 0.4.93 'optimization tool' +AAS metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/AC9.cif b/a/AC9.cif index 8e9d69fd2..95b944ed6 100644 --- a/a/AC9.cif +++ b/a/AC9.cif @@ -7,61 +7,62 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -AC9 AC9 'TRISACETYLACETONATOCHROMIUM(III) ' NON-POLYMER 43 22 . +AC9 AC9 TRISACETYLACETONATOCHROMIUM(III) NON-POLYMER 42 21 . data_comp_AC9 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AC9 C15 C CH3 0.000 0.000 0.000 0.000 -AC9 H151 H H 0.000 -0.450 0.871 -0.399 -AC9 H152 H H 0.000 -0.751 -0.695 0.271 -AC9 H153 H H 0.000 0.571 0.255 0.854 -AC9 C13 C C 0.000 0.893 -0.611 -1.029 -AC9 C12 C C1 0.000 1.555 -1.810 -0.796 -AC9 H12 H H 0.000 1.452 -2.246 0.183 -AC9 C11 C C 0.000 2.325 -2.484 -1.700 -AC9 C14 C CH3 0.000 2.921 -3.821 -1.306 -AC9 H143 H H 0.000 2.371 -4.605 -1.760 -AC9 H142 H H 0.000 3.931 -3.870 -1.627 -AC9 H141 H H 0.000 2.884 -3.932 -0.252 -AC9 O5 O O2 0.000 2.627 -2.093 -2.856 -AC9 O6 O O2 0.000 0.965 0.048 -2.129 -AC9 CR CR CR 0.000 2.074 -0.422 -3.673 -AC9 O4 O O2 0.000 3.558 0.478 -2.856 -AC9 C8 C C 0.000 4.727 0.538 -3.281 -AC9 C10 C CH3 0.000 5.742 1.211 -2.369 -AC9 H103 H H 0.000 6.389 0.481 -1.952 -AC9 H102 H H 0.000 6.317 1.908 -2.925 -AC9 H101 H H 0.000 5.239 1.720 -1.586 -AC9 C7 C C1 0.000 5.179 -0.024 -4.460 -AC9 H7 H H 0.000 6.243 -0.015 -4.625 -AC9 C6 C C 0.000 4.353 -0.631 -5.511 -AC9 C9 C CH3 0.000 4.930 -1.105 -6.727 -AC9 H93 H H 0.000 4.153 -1.346 -7.396 -AC9 H92 H H 0.000 5.537 -0.343 -7.129 -AC9 H91 H H 0.000 5.508 -1.959 -6.513 -AC9 O3 O O2 0.000 3.149 -0.855 -5.244 -AC9 O2 O O2 0.000 1.536 1.256 -4.543 -AC9 C3 C C 0.000 0.451 1.485 -5.180 -AC9 C5 C CH3 0.000 0.318 2.879 -5.722 -AC9 H53 H H 0.000 1.045 3.504 -5.272 -AC9 H52 H H 0.000 0.464 2.865 -6.771 -AC9 H51 H H 0.000 -0.650 3.251 -5.506 -AC9 C2 C C1 0.000 -0.545 0.544 -5.383 -AC9 H2 H H 0.000 -1.457 0.887 -5.842 -AC9 C1 C C 0.000 -0.476 -0.793 -5.051 -AC9 O1 O O2 0.000 0.512 -1.316 -4.448 -AC9 C4 C CH3 0.000 -1.601 -1.723 -5.395 -AC9 H43 H H 0.000 -2.410 -1.166 -5.790 -AC9 H42 H H 0.000 -1.270 -2.425 -6.115 -AC9 H41 H H 0.000 -1.916 -2.234 -4.522 +AC9 CR CR CR CR 3.00 36.266 -8.755 44.771 +AC9 O1 O1 O O 0 36.144 -9.525 42.962 +AC9 O2 O2 O OC -1 36.892 -7.002 44.124 +AC9 O3 O3 O O 0 38.146 -9.336 44.676 +AC9 O4 O4 O OC -1 36.361 -8.048 46.608 +AC9 O5 O5 O O 0 35.812 -10.559 45.421 +AC9 O6 O6 O OC -1 34.394 -8.145 44.682 +AC9 C1 C1 C C 0 35.811 -8.806 42.003 +AC9 C2 C2 C C1 0 35.990 -7.394 41.985 +AC9 C3 C3 C C 0 36.513 -6.567 43.020 +AC9 C4 C4 C CH3 0 35.189 -9.490 40.816 +AC9 C5 C5 C CH3 0 36.632 -5.085 42.787 +AC9 C6 C6 C C 0 38.917 -9.323 45.651 +AC9 C7 C7 C C1 0 38.585 -8.787 46.926 +AC9 C8 C8 C C 0 37.362 -8.185 47.338 +AC9 C9 C9 C CH3 0 40.285 -9.914 45.440 +AC9 C10 C10 C CH3 0 37.253 -7.666 48.747 +AC9 C11 C11 C C 0 34.749 -10.793 46.025 +AC9 C12 C12 C C1 0 33.634 -9.910 46.038 +AC9 C13 C13 C C 0 33.501 -8.656 45.380 +AC9 C14 C14 C CH3 0 34.654 -12.103 46.762 +AC9 C15 C15 C CH3 0 32.209 -7.893 45.507 +AC9 H2 H2 H H 0 35.727 -6.947 41.180 +AC9 H41 H41 H H 0 35.100 -10.439 40.992 +AC9 H42 H42 H H 0 35.749 -9.361 40.036 +AC9 H43 H43 H H 0 34.313 -9.113 40.645 +AC9 H51 H51 H H 0 37.005 -4.657 43.573 +AC9 H52 H52 H H 0 35.756 -4.712 42.606 +AC9 H53 H53 H H 0 37.212 -4.920 42.029 +AC9 H7 H7 H H 0 39.271 -8.838 47.592 +AC9 H91 H91 H H 0 40.365 -10.243 44.531 +AC9 H92 H92 H H 0 40.421 -10.648 46.058 +AC9 H93 H93 H H 0 40.960 -9.236 45.595 +AC9 H101 H101 H H 0 36.384 -7.259 48.882 +AC9 H102 H102 H H 0 37.943 -7.003 48.903 +AC9 H103 H103 H H 0 37.365 -8.397 49.372 +AC9 H12 H12 H H 0 32.879 -10.195 46.554 +AC9 H141 H141 H H 0 35.494 -12.581 46.691 +AC9 H142 H142 H H 0 33.946 -12.641 46.377 +AC9 H143 H143 H H 0 34.458 -11.937 47.696 +AC9 H151 H151 H H 0 32.277 -7.050 45.033 +AC9 H152 H152 H H 0 32.024 -7.721 46.442 +AC9 H153 H153 H H 0 31.485 -8.415 45.129 loop_ _chem_comp_tree.comp_id @@ -69,107 +70,155 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -AC9 C15 n/a C13 START -AC9 H151 C15 . . -AC9 H152 C15 . . -AC9 H153 C15 . . -AC9 C13 C15 O6 . -AC9 C12 C13 C11 . -AC9 H12 C12 . . -AC9 C11 C12 O5 . -AC9 C14 C11 H141 . -AC9 H143 C14 . . -AC9 H142 C14 . . -AC9 H141 C14 . . -AC9 O5 C11 . . -AC9 O6 C13 CR . -AC9 CR O6 O2 . -AC9 O4 CR C8 . -AC9 C8 O4 C7 . -AC9 C10 C8 H101 . -AC9 H103 C10 . . -AC9 H102 C10 . . -AC9 H101 C10 . . -AC9 C7 C8 C6 . -AC9 H7 C7 . . -AC9 C6 C7 O3 . -AC9 C9 C6 H91 . -AC9 H93 C9 . . -AC9 H92 C9 . . -AC9 H91 C9 . . -AC9 O3 C6 . . -AC9 O2 CR C3 . -AC9 C3 O2 C2 . -AC9 C5 C3 H51 . -AC9 H53 C5 . . -AC9 H52 C5 . . -AC9 H51 C5 . . -AC9 C2 C3 C1 . -AC9 H2 C2 . . -AC9 C1 C2 C4 . -AC9 O1 C1 . . -AC9 C4 C1 H41 . -AC9 H43 C4 . . -AC9 H42 C4 . . -AC9 H41 C4 . END -AC9 CR O1 . ADD -AC9 CR O3 . ADD -AC9 CR O5 . ADD +AC9 C15 n/a C13 START +AC9 H151 C15 . . +AC9 H152 C15 . . +AC9 H153 C15 . . +AC9 C13 C15 O6 . +AC9 C12 C13 C11 . +AC9 H12 C12 . . +AC9 C11 C12 O5 . +AC9 C14 C11 H141 . +AC9 H143 C14 . . +AC9 H142 C14 . . +AC9 H141 C14 . . +AC9 O5 C11 . . +AC9 O6 C13 CR . +AC9 CR O6 O2 . +AC9 O4 CR C8 . +AC9 C8 O4 C7 . +AC9 C10 C8 H101 . +AC9 H103 C10 . . +AC9 H102 C10 . . +AC9 H101 C10 . . +AC9 C7 C8 C6 . +AC9 H7 C7 . . +AC9 C6 C7 O3 . +AC9 C9 C6 H91 . +AC9 H93 C9 . . +AC9 H92 C9 . . +AC9 H91 C9 . . +AC9 O3 C6 . . +AC9 O2 CR C3 . +AC9 C3 O2 C2 . +AC9 C5 C3 H51 . +AC9 H53 C5 . . +AC9 H52 C5 . . +AC9 H51 C5 . . +AC9 C2 C3 C1 . +AC9 H2 C2 . . +AC9 C1 C2 C4 . +AC9 O1 C1 . . +AC9 C4 C1 H41 . +AC9 H43 C4 . . +AC9 H42 C4 . . +AC9 H41 C4 . END +AC9 CR O1 . ADD +AC9 CR O3 . ADD +AC9 CR O5 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AC9 O1 O(CCC) +AC9 O2 O(CCC) +AC9 O3 O(CCC) +AC9 O4 O(CCC) +AC9 O5 O(CCC) +AC9 O6 O(CCC) +AC9 C1 C(CH3)(CCH)(O) +AC9 C2 C(CCO)2(H) +AC9 C3 C(CH3)(CCH)(O) +AC9 C4 C(CCO)(H)3 +AC9 C5 C(CCO)(H)3 +AC9 C6 C(CH3)(CCH)(O) +AC9 C7 C(CCO)2(H) +AC9 C8 C(CH3)(CCH)(O) +AC9 C9 C(CCO)(H)3 +AC9 C10 C(CCO)(H)3 +AC9 C11 C(CH3)(CCH)(O) +AC9 C12 C(CCO)2(H) +AC9 C13 C(CH3)(CCH)(O) +AC9 C14 C(CCO)(H)3 +AC9 C15 C(CCO)(H)3 +AC9 H2 H(CCC) +AC9 H41 H(CCHH) +AC9 H42 H(CCHH) +AC9 H43 H(CCHH) +AC9 H51 H(CCHH) +AC9 H52 H(CCHH) +AC9 H53 H(CCHH) +AC9 H7 H(CCC) +AC9 H91 H(CCHH) +AC9 H92 H(CCHH) +AC9 H93 H(CCHH) +AC9 H101 H(CCHH) +AC9 H102 H(CCHH) +AC9 H103 H(CCHH) +AC9 H12 H(CCC) +AC9 H141 H(CCHH) +AC9 H142 H(CCHH) +AC9 H143 H(CCHH) +AC9 H151 H(CCHH) +AC9 H152 H(CCHH) +AC9 H153 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AC9 CR O1 single 1.961 0.020 1.961 0.020 -AC9 O2 CR single 1.965 0.020 1.965 0.020 -AC9 CR O3 single 1.952 0.020 1.952 0.020 -AC9 O4 CR single 1.918 0.020 1.918 0.020 -AC9 CR O5 single 1.941 0.020 1.941 0.020 -AC9 CR O6 single 1.959 0.020 1.959 0.020 -AC9 O1 C1 double 1.454 0.020 1.454 0.020 -AC9 C3 O2 single 1.454 0.020 1.454 0.020 -AC9 O3 C6 double 1.454 0.020 1.454 0.020 -AC9 C8 O4 single 1.454 0.020 1.454 0.020 -AC9 O5 C11 double 1.454 0.020 1.454 0.020 -AC9 O6 C13 single 1.454 0.020 1.454 0.020 -AC9 C1 C2 single 1.475 0.020 1.475 0.020 -AC9 C4 C1 single 1.500 0.020 1.500 0.020 -AC9 C2 C3 double 1.340 0.020 1.340 0.020 -AC9 H2 C2 single 1.082 0.013 0.975 0.010 -AC9 C5 C3 single 1.500 0.020 1.500 0.020 -AC9 H41 C4 single 1.089 0.010 0.989 0.005 -AC9 H42 C4 single 1.089 0.010 0.989 0.005 -AC9 H43 C4 single 1.089 0.010 0.989 0.005 -AC9 H51 C5 single 1.089 0.010 0.989 0.005 -AC9 H52 C5 single 1.089 0.010 0.989 0.005 -AC9 H53 C5 single 1.089 0.010 0.989 0.005 -AC9 C6 C7 single 1.475 0.020 1.475 0.020 -AC9 C9 C6 single 1.500 0.020 1.500 0.020 -AC9 C7 C8 double 1.340 0.020 1.340 0.020 -AC9 H7 C7 single 1.082 0.013 0.975 0.010 -AC9 C10 C8 single 1.500 0.020 1.500 0.020 -AC9 H91 C9 single 1.089 0.010 0.989 0.005 -AC9 H92 C9 single 1.089 0.010 0.989 0.005 -AC9 H93 C9 single 1.089 0.010 0.989 0.005 -AC9 H101 C10 single 1.089 0.010 0.989 0.005 -AC9 H102 C10 single 1.089 0.010 0.989 0.005 -AC9 H103 C10 single 1.089 0.010 0.989 0.005 -AC9 C11 C12 single 1.475 0.020 1.475 0.020 -AC9 C14 C11 single 1.500 0.020 1.500 0.020 -AC9 C12 C13 double 1.340 0.020 1.340 0.020 -AC9 H12 C12 single 1.082 0.013 0.975 0.010 -AC9 C13 C15 single 1.500 0.020 1.500 0.020 -AC9 H141 C14 single 1.089 0.010 0.989 0.005 -AC9 H142 C14 single 1.089 0.010 0.989 0.005 -AC9 H143 C14 single 1.089 0.010 0.989 0.005 -AC9 H151 C15 single 1.089 0.010 0.989 0.005 -AC9 H152 C15 single 1.089 0.010 0.989 0.005 -AC9 H153 C15 single 1.089 0.010 0.989 0.005 +AC9 CR O1 SINGLE n 1.97 0.01 1.97 0.01 +AC9 CR O2 SINGLE n 1.97 0.01 1.97 0.01 +AC9 CR O3 SINGLE n 1.97 0.01 1.97 0.01 +AC9 CR O4 SINGLE n 1.97 0.01 1.97 0.01 +AC9 CR O5 SINGLE n 1.97 0.01 1.97 0.01 +AC9 CR O6 SINGLE n 1.97 0.01 1.97 0.01 +AC9 O1 C1 DOUBLE n 1.242 0.0200 1.242 0.0200 +AC9 O2 C3 SINGLE n 1.242 0.0200 1.242 0.0200 +AC9 O3 C6 DOUBLE n 1.242 0.0200 1.242 0.0200 +AC9 O4 C8 SINGLE n 1.242 0.0200 1.242 0.0200 +AC9 O5 C11 DOUBLE n 1.242 0.0200 1.242 0.0200 +AC9 O6 C13 SINGLE n 1.242 0.0200 1.242 0.0200 +AC9 C1 C2 SINGLE n 1.413 0.0200 1.413 0.0200 +AC9 C1 C4 SINGLE n 1.502 0.0127 1.502 0.0127 +AC9 C2 C3 DOUBLE n 1.413 0.0200 1.413 0.0200 +AC9 C3 C5 SINGLE n 1.502 0.0127 1.502 0.0127 +AC9 C6 C7 SINGLE n 1.413 0.0200 1.413 0.0200 +AC9 C6 C9 SINGLE n 1.502 0.0127 1.502 0.0127 +AC9 C7 C8 DOUBLE n 1.413 0.0200 1.413 0.0200 +AC9 C8 C10 SINGLE n 1.502 0.0127 1.502 0.0127 +AC9 C11 C12 SINGLE n 1.413 0.0200 1.413 0.0200 +AC9 C11 C14 SINGLE n 1.502 0.0127 1.502 0.0127 +AC9 C12 C13 DOUBLE n 1.413 0.0200 1.413 0.0200 +AC9 C13 C15 SINGLE n 1.502 0.0127 1.502 0.0127 +AC9 C2 H2 SINGLE n 1.085 0.0150 0.953 0.0200 +AC9 C4 H41 SINGLE n 1.092 0.0100 0.969 0.0173 +AC9 C4 H42 SINGLE n 1.092 0.0100 0.969 0.0173 +AC9 C4 H43 SINGLE n 1.092 0.0100 0.969 0.0173 +AC9 C5 H51 SINGLE n 1.092 0.0100 0.969 0.0173 +AC9 C5 H52 SINGLE n 1.092 0.0100 0.969 0.0173 +AC9 C5 H53 SINGLE n 1.092 0.0100 0.969 0.0173 +AC9 C7 H7 SINGLE n 1.085 0.0150 0.953 0.0200 +AC9 C9 H91 SINGLE n 1.092 0.0100 0.969 0.0173 +AC9 C9 H92 SINGLE n 1.092 0.0100 0.969 0.0173 +AC9 C9 H93 SINGLE n 1.092 0.0100 0.969 0.0173 +AC9 C10 H101 SINGLE n 1.092 0.0100 0.969 0.0173 +AC9 C10 H102 SINGLE n 1.092 0.0100 0.969 0.0173 +AC9 C10 H103 SINGLE n 1.092 0.0100 0.969 0.0173 +AC9 C12 H12 SINGLE n 1.085 0.0150 0.953 0.0200 +AC9 C14 H141 SINGLE n 1.092 0.0100 0.969 0.0173 +AC9 C14 H142 SINGLE n 1.092 0.0100 0.969 0.0173 +AC9 C14 H143 SINGLE n 1.092 0.0100 0.969 0.0173 +AC9 C15 H151 SINGLE n 1.092 0.0100 0.969 0.0173 +AC9 C15 H152 SINGLE n 1.092 0.0100 0.969 0.0173 +AC9 C15 H153 SINGLE n 1.092 0.0100 0.969 0.0173 loop_ _chem_comp_angle.comp_id @@ -178,90 +227,90 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AC9 H151 C15 H152 109.470 3.000 -AC9 H151 C15 H153 109.470 3.000 -AC9 H152 C15 H153 109.470 3.000 -AC9 H151 C15 C13 109.470 3.000 -AC9 H152 C15 C13 109.470 3.000 -AC9 H153 C15 C13 109.470 3.000 -AC9 C15 C13 C12 120.000 3.000 -AC9 C15 C13 O6 120.000 3.000 -AC9 C12 C13 O6 120.000 3.000 -AC9 C13 C12 H12 120.000 3.000 -AC9 C13 C12 C11 120.000 3.000 -AC9 H12 C12 C11 120.000 3.000 -AC9 C12 C11 C14 120.000 3.000 -AC9 C12 C11 O5 120.000 3.000 -AC9 C14 C11 O5 120.000 3.000 -AC9 C11 C14 H143 109.470 3.000 -AC9 C11 C14 H142 109.470 3.000 -AC9 C11 C14 H141 109.470 3.000 -AC9 H143 C14 H142 109.470 3.000 -AC9 H143 C14 H141 109.470 3.000 -AC9 H142 C14 H141 109.470 3.000 -AC9 C11 O5 CR 120.000 3.000 -AC9 C13 O6 CR 120.000 3.000 -AC9 O6 CR O4 90.000 3.000 -AC9 O6 CR O2 90.000 3.000 -AC9 O6 CR O1 90.000 3.000 -AC9 O6 CR O3 180.000 3.000 -AC9 O6 CR O5 90.000 3.000 -AC9 O4 CR O2 90.000 3.000 -AC9 O1 CR O3 90.000 3.000 -AC9 O1 CR O5 90.000 3.000 -AC9 O3 CR O5 90.000 3.000 -AC9 O4 CR O1 180.000 3.000 -AC9 O2 CR O1 90.000 3.000 -AC9 O4 CR O3 90.000 3.000 -AC9 O2 CR O3 90.000 3.000 -AC9 O4 CR O5 90.000 3.000 -AC9 O2 CR O5 180.000 3.000 -AC9 CR O4 C8 120.000 3.000 -AC9 O4 C8 C10 120.000 3.000 -AC9 O4 C8 C7 120.000 3.000 -AC9 C10 C8 C7 120.000 3.000 -AC9 C8 C10 H103 109.470 3.000 -AC9 C8 C10 H102 109.470 3.000 -AC9 C8 C10 H101 109.470 3.000 -AC9 H103 C10 H102 109.470 3.000 -AC9 H103 C10 H101 109.470 3.000 -AC9 H102 C10 H101 109.470 3.000 -AC9 C8 C7 H7 120.000 3.000 -AC9 C8 C7 C6 120.000 3.000 -AC9 H7 C7 C6 120.000 3.000 -AC9 C7 C6 C9 120.000 3.000 -AC9 C7 C6 O3 120.000 3.000 -AC9 C9 C6 O3 120.000 3.000 -AC9 C6 C9 H93 109.470 3.000 -AC9 C6 C9 H92 109.470 3.000 -AC9 C6 C9 H91 109.470 3.000 -AC9 H93 C9 H92 109.470 3.000 -AC9 H93 C9 H91 109.470 3.000 -AC9 H92 C9 H91 109.470 3.000 -AC9 C6 O3 CR 120.000 3.000 -AC9 CR O2 C3 120.000 3.000 -AC9 O2 C3 C5 120.000 3.000 -AC9 O2 C3 C2 120.000 3.000 -AC9 C5 C3 C2 120.000 3.000 -AC9 C3 C5 H53 109.470 3.000 -AC9 C3 C5 H52 109.470 3.000 -AC9 C3 C5 H51 109.470 3.000 -AC9 H53 C5 H52 109.470 3.000 -AC9 H53 C5 H51 109.470 3.000 -AC9 H52 C5 H51 109.470 3.000 -AC9 C3 C2 H2 120.000 3.000 -AC9 C3 C2 C1 120.000 3.000 -AC9 H2 C2 C1 120.000 3.000 -AC9 C2 C1 O1 120.000 3.000 -AC9 C2 C1 C4 120.000 3.000 -AC9 O1 C1 C4 120.000 3.000 -AC9 C1 O1 CR 120.000 3.000 -AC9 C1 C4 H43 109.470 3.000 -AC9 C1 C4 H42 109.470 3.000 -AC9 C1 C4 H41 109.470 3.000 -AC9 H43 C4 H42 109.470 3.000 -AC9 H43 C4 H41 109.470 3.000 -AC9 H42 C4 H41 109.470 3.000 +AC9 CR O1 C1 109.47 5.0 +AC9 CR O2 C3 109.47 5.0 +AC9 CR O3 C6 109.47 5.0 +AC9 CR O4 C8 109.47 5.0 +AC9 CR O5 C11 109.47 5.0 +AC9 CR O6 C13 109.47 5.0 +AC9 O1 C1 C2 123.011 3.00 +AC9 O1 C1 C4 118.522 2.41 +AC9 C2 C1 C4 118.467 3.00 +AC9 C1 C2 C3 127.851 1.50 +AC9 C1 C2 H2 116.074 2.14 +AC9 C3 C2 H2 116.074 2.14 +AC9 O2 C3 C2 123.011 3.00 +AC9 O2 C3 C5 118.522 2.41 +AC9 C2 C3 C5 118.467 3.00 +AC9 C1 C4 H41 109.680 1.50 +AC9 C1 C4 H42 109.680 1.50 +AC9 C1 C4 H43 109.680 1.50 +AC9 H41 C4 H42 109.384 2.05 +AC9 H41 C4 H43 109.384 2.05 +AC9 H42 C4 H43 109.384 2.05 +AC9 C3 C5 H51 109.680 1.50 +AC9 C3 C5 H52 109.680 1.50 +AC9 C3 C5 H53 109.680 1.50 +AC9 H51 C5 H52 109.384 2.05 +AC9 H51 C5 H53 109.384 2.05 +AC9 H52 C5 H53 109.384 2.05 +AC9 O3 C6 C7 123.011 3.00 +AC9 O3 C6 C9 118.522 2.41 +AC9 C7 C6 C9 118.467 3.00 +AC9 C6 C7 C8 127.851 1.50 +AC9 C6 C7 H7 116.074 2.14 +AC9 C8 C7 H7 116.074 2.14 +AC9 O4 C8 C7 123.011 3.00 +AC9 O4 C8 C10 118.522 2.41 +AC9 C7 C8 C10 118.467 3.00 +AC9 C6 C9 H91 109.680 1.50 +AC9 C6 C9 H92 109.680 1.50 +AC9 C6 C9 H93 109.680 1.50 +AC9 H91 C9 H92 109.384 2.05 +AC9 H91 C9 H93 109.384 2.05 +AC9 H92 C9 H93 109.384 2.05 +AC9 C8 C10 H101 109.680 1.50 +AC9 C8 C10 H102 109.680 1.50 +AC9 C8 C10 H103 109.680 1.50 +AC9 H101 C10 H102 109.384 2.05 +AC9 H101 C10 H103 109.384 2.05 +AC9 H102 C10 H103 109.384 2.05 +AC9 O5 C11 C12 123.011 3.00 +AC9 O5 C11 C14 118.522 2.41 +AC9 C12 C11 C14 118.467 3.00 +AC9 C11 C12 C13 127.851 1.50 +AC9 C11 C12 H12 116.074 2.14 +AC9 C13 C12 H12 116.074 2.14 +AC9 O6 C13 C12 123.011 3.00 +AC9 O6 C13 C15 118.522 2.41 +AC9 C12 C13 C15 118.467 3.00 +AC9 C11 C14 H141 109.680 1.50 +AC9 C11 C14 H142 109.680 1.50 +AC9 C11 C14 H143 109.680 1.50 +AC9 H141 C14 H142 109.384 2.05 +AC9 H141 C14 H143 109.384 2.05 +AC9 H142 C14 H143 109.384 2.05 +AC9 C13 C15 H151 109.680 1.50 +AC9 C13 C15 H152 109.680 1.50 +AC9 C13 C15 H153 109.680 1.50 +AC9 H151 C15 H152 109.384 2.05 +AC9 H151 C15 H153 109.384 2.05 +AC9 H152 C15 H153 109.384 2.05 +AC9 O1 CR O2 90.0 4.66 +AC9 O1 CR O3 90.0 4.66 +AC9 O1 CR O4 180.0 6.08 +AC9 O1 CR O5 90.0 4.66 +AC9 O1 CR O6 90.0 4.66 +AC9 O2 CR O3 90.0 4.66 +AC9 O2 CR O4 90.0 4.66 +AC9 O2 CR O5 180.0 6.08 +AC9 O2 CR O6 90.0 4.66 +AC9 O3 CR O4 90.0 4.66 +AC9 O3 CR O5 90.0 4.66 +AC9 O3 CR O6 180.0 6.08 +AC9 O4 CR O5 90.0 4.66 +AC9 O4 CR O6 90.0 4.66 +AC9 O5 CR O6 90.0 4.66 loop_ _chem_comp_tor.comp_id @@ -273,90 +322,68 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -AC9 var_1 H153 C15 C13 O6 -117.733 20.000 1 -AC9 var_2 C15 C13 C12 C11 180.000 20.000 1 -AC9 var_3 C13 C12 C11 O5 0.000 20.000 1 -AC9 var_4 C12 C11 C14 H141 -16.484 20.000 1 -AC9 var_5 C12 C11 O5 CR 0.000 20.000 1 -AC9 var_6 C15 C13 O6 CR 180.000 20.000 1 -AC9 var_7 C13 O6 CR O5 0.000 20.000 1 -AC9 var_8 C1 O1 CR O2 0.000 20.000 1 -AC9 var_9 C6 O3 CR O4 0.000 20.000 1 -AC9 var_10 C11 O5 CR O6 0.000 20.000 1 -AC9 var_11 C8 O4 CR O3 0.000 20.000 1 -AC9 var_12 CR O4 C8 C7 0.000 20.000 1 -AC9 var_13 O4 C8 C10 H101 -12.443 20.000 1 -AC9 var_14 O4 C8 C7 C6 0.000 20.000 1 -AC9 var_15 C8 C7 C6 O3 0.000 20.000 1 -AC9 var_16 C7 C6 C9 H91 69.512 20.000 1 -AC9 var_17 C7 C6 O3 CR 0.000 20.000 1 -AC9 var_18 C3 O2 CR O1 0.000 20.000 1 -AC9 var_19 CR O2 C3 C2 0.000 20.000 1 -AC9 var_20 O2 C3 C5 H51 -134.154 20.000 1 -AC9 var_21 O2 C3 C2 C1 0.000 20.000 1 -AC9 var_22 C3 C2 C1 C4 180.000 20.000 1 -AC9 var_23 C2 C1 O1 CR 0.000 20.000 1 -AC9 var_24 C2 C1 C4 H41 -126.400 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -AC9 chir_01 CR O6 O3 O2 cross4 O1 O5 O4 . . +AC9 sp2_sp2_1 O3 C6 C7 C8 0.000 5.0 2 +AC9 sp2_sp3_1 O3 C6 C9 H91 0.000 20.0 6 +AC9 sp2_sp2_2 C6 C7 C8 O4 0.000 5.0 2 +AC9 sp2_sp3_2 O4 C8 C10 H101 0.000 20.0 6 +AC9 sp2_sp2_3 O5 C11 C12 C13 0.000 5.0 2 +AC9 sp2_sp3_3 O5 C11 C14 H141 0.000 20.0 6 +AC9 sp2_sp2_4 C11 C12 C13 O6 0.000 5.0 2 +AC9 sp2_sp3_4 O6 C13 C15 H151 0.000 20.0 6 +AC9 sp2_sp2_5 O1 C1 C2 C3 0.000 5.0 2 +AC9 sp2_sp3_5 O1 C1 C4 H41 0.000 20.0 6 +AC9 sp2_sp2_6 C1 C2 C3 O2 0.000 5.0 2 +AC9 sp2_sp3_6 O2 C3 C5 H51 0.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -AC9 plan-1 C1 0.020 -AC9 plan-1 O1 0.020 -AC9 plan-1 C2 0.020 -AC9 plan-1 C4 0.020 -AC9 plan-1 H2 0.020 -AC9 plan-2 C2 0.020 -AC9 plan-2 C1 0.020 -AC9 plan-2 C3 0.020 -AC9 plan-2 H2 0.020 -AC9 plan-3 C3 0.020 -AC9 plan-3 O2 0.020 -AC9 plan-3 C2 0.020 -AC9 plan-3 C5 0.020 -AC9 plan-3 H2 0.020 -AC9 plan-4 C6 0.020 -AC9 plan-4 O3 0.020 -AC9 plan-4 C7 0.020 -AC9 plan-4 C9 0.020 -AC9 plan-4 H7 0.020 -AC9 plan-5 C7 0.020 -AC9 plan-5 C6 0.020 -AC9 plan-5 C8 0.020 -AC9 plan-5 H7 0.020 -AC9 plan-6 C8 0.020 -AC9 plan-6 O4 0.020 -AC9 plan-6 C7 0.020 +AC9 plan-1 C1 0.020 +AC9 plan-1 C2 0.020 +AC9 plan-1 C4 0.020 +AC9 plan-1 O1 0.020 +AC9 plan-2 C1 0.020 +AC9 plan-2 C2 0.020 +AC9 plan-2 C3 0.020 +AC9 plan-2 H2 0.020 +AC9 plan-3 C2 0.020 +AC9 plan-3 C3 0.020 +AC9 plan-3 C5 0.020 +AC9 plan-3 O2 0.020 +AC9 plan-4 C6 0.020 +AC9 plan-4 C7 0.020 +AC9 plan-4 C9 0.020 +AC9 plan-4 O3 0.020 +AC9 plan-5 C6 0.020 +AC9 plan-5 C7 0.020 +AC9 plan-5 C8 0.020 +AC9 plan-5 H7 0.020 AC9 plan-6 C10 0.020 -AC9 plan-6 H7 0.020 +AC9 plan-6 C7 0.020 +AC9 plan-6 C8 0.020 +AC9 plan-6 O4 0.020 AC9 plan-7 C11 0.020 -AC9 plan-7 O5 0.020 AC9 plan-7 C12 0.020 AC9 plan-7 C14 0.020 -AC9 plan-7 H12 0.020 -AC9 plan-8 C12 0.020 +AC9 plan-7 O5 0.020 AC9 plan-8 C11 0.020 +AC9 plan-8 C12 0.020 AC9 plan-8 C13 0.020 AC9 plan-8 H12 0.020 -AC9 plan-9 C13 0.020 -AC9 plan-9 O6 0.020 AC9 plan-9 C12 0.020 +AC9 plan-9 C13 0.020 AC9 plan-9 C15 0.020 -AC9 plan-9 H12 0.020 +AC9 plan-9 O6 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AC9 acedrg 311 'dictionary generator' +AC9 'acedrg_database' 12 'data source' +AC9 rdkit 2019.09.1 'Chemoinformatics tool' +AC9 servalcat 0.4.93 'optimization tool' +AC9 metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/AD9.cif b/a/AD9.cif index a910b206b..b1ad20988 100644 --- a/a/AD9.cif +++ b/a/AD9.cif @@ -7,63 +7,64 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -AD9 AD9 'ADP METAVANADATE ' NON-POLYMER 45 31 . +AD9 AD9 "ADP METAVANADATE" NON-POLYMER 44 30 . data_comp_AD9 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AD9 O2A O OP -0.500 65.048 42.747 -23.972 -AD9 PA P P 0.000 65.172 41.519 -23.150 -AD9 O1A O OP -0.500 66.543 41.173 -22.704 -AD9 O3A O O2 0.000 64.413 40.400 -24.074 -AD9 PB P P 0.000 64.930 39.588 -25.394 -AD9 O1B O OP -0.500 66.278 40.175 -25.590 -AD9 O2B O OP -0.500 64.952 38.129 -25.130 -AD9 O3B O O2 0.000 64.287 40.076 -26.683 -AD9 VG V V 0.000 63.474 40.173 -28.255 -AD9 O2G O OH1 0.000 64.541 41.182 -29.056 -AD9 H2G1 H H 0.000 64.284 41.414 -29.910 -AD9 O3G O OH1 0.000 61.810 40.809 -28.151 -AD9 H3G1 H H 0.000 61.480 40.955 -27.291 -AD9 O1G O O 0.000 63.583 38.692 -28.857 -AD9 "O5'" O O2 0.000 64.037 41.736 -22.026 -AD9 "C5'" C CH2 0.000 62.828 42.559 -22.116 -AD9 "H5'1" H H 0.000 61.964 41.920 -22.311 -AD9 "H5'2" H H 0.000 62.936 43.281 -22.928 -AD9 "C4'" C CH1 0.000 62.631 43.289 -20.818 -AD9 "H4'" H H 0.000 61.686 43.850 -20.825 -AD9 "C3'" C CH1 0.000 63.802 44.197 -20.405 -AD9 "H3'" H H 0.000 64.759 43.688 -20.587 -AD9 "O3'" O OH1 0.000 63.765 45.465 -21.120 -AD9 HA H H 0.000 63.757 46.198 -20.487 -AD9 "C2'" C CH1 0.000 63.556 44.342 -18.886 -AD9 "H2'" H H 0.000 64.442 44.714 -18.352 -AD9 "O2'" O OH1 0.000 62.364 45.129 -18.599 -AD9 HB H H 0.000 62.309 45.306 -17.648 -AD9 "C1'" C CH1 0.000 63.218 42.862 -18.519 -AD9 "H1'" H H 0.000 62.460 42.853 -17.724 -AD9 "O4'" O O2 0.000 62.638 42.293 -19.742 -AD9 N9 N NR5 0.000 64.369 42.056 -18.094 -AD9 C4 C CR56 0.000 65.129 42.278 -16.954 -AD9 C5 C CR56 0.000 66.105 41.252 -16.946 -AD9 N7 N NRD5 0.000 65.959 40.422 -18.058 -AD9 C8 C CR15 0.000 64.930 40.916 -18.715 -AD9 H8 H H 0.000 64.552 40.492 -19.637 -AD9 N3 N NRD6 0.000 64.987 43.264 -16.010 -AD9 C2 C CR16 0.000 65.903 43.184 -15.009 -AD9 H2 H H 0.000 65.847 43.938 -14.233 -AD9 N1 N NRD6 0.000 66.889 42.243 -14.887 -AD9 C6 C CR6 0.000 67.016 41.259 -15.845 -AD9 N6 N NH2 0.000 68.002 40.334 -15.695 -AD9 H6N2 H H 0.000 68.238 39.989 -14.774 -AD9 H6N1 H H 0.000 68.501 39.989 -16.504 +AD9 VG VG V V 5.00 63.420 39.829 -28.241 +AD9 O1G O1G O O -1 64.892 38.568 -28.342 +AD9 O2G O2G O O -1 62.648 41.564 -28.588 +AD9 O3G O3G O O -1 62.189 38.974 -27.651 +AD9 PB PB P P 0 64.776 39.789 -25.525 +AD9 O1B O1B O O 0 66.287 39.662 -25.520 +AD9 O2B O2B O OP -1 64.084 38.443 -25.425 +AD9 O3B O3B O OP -1 64.276 40.658 -26.668 +AD9 PA PA P P 0 65.207 41.520 -23.169 +AD9 O1A O1A O O 0 66.416 40.777 -22.730 +AD9 O2A O2A O OP -1 65.419 42.848 -23.805 +AD9 O3A O3A O O2 0 64.376 40.586 -24.172 +AD9 "O5'" O5' O O2 0 64.202 41.625 -21.925 +AD9 "C5'" C5' C CH2 0 62.948 42.362 -22.080 +AD9 "C4'" C4' C CH1 0 62.661 43.160 -20.827 +AD9 "O4'" O4' O O2 0 62.655 42.276 -19.685 +AD9 "C3'" C3' C CH1 0 63.675 44.256 -20.471 +AD9 "O3'" O3' O OH1 0 63.314 45.463 -21.133 +AD9 "C2'" C2' C CH1 0 63.566 44.342 -18.941 +AD9 "O2'" O2' O OH1 0 62.549 45.226 -18.511 +AD9 "C1'" C1' C CH1 0 63.249 42.893 -18.545 +AD9 N9 N9 N NR5 0 64.412 42.105 -18.115 +AD9 C8 C8 C CR15 0 65.025 41.058 -18.761 +AD9 N7 N7 N NRD5 0 66.045 40.555 -18.111 +AD9 C5 C5 C CR56 0 66.111 41.316 -16.954 +AD9 C6 C6 C CR6 0 66.985 41.272 -15.852 +AD9 N6 N6 N NH2 0 67.988 40.401 -15.737 +AD9 N1 N1 N NRD6 0 66.779 42.172 -14.859 +AD9 C2 C2 C CR16 0 65.770 43.041 -14.982 +AD9 C4 C4 C CR56 0 65.111 42.271 -16.941 +AD9 N3 N3 N NRD6 0 64.890 43.173 -15.969 +AD9 H2G1 H2G1 H H 0 61.839 41.468 -28.881 +AD9 H3G1 H3G1 H H 0 61.443 39.296 -27.949 +AD9 "H5'1" H5'1 H H 0 62.207 41.724 -22.238 +AD9 "H5'2" H5'2 H H 0 62.999 42.975 -22.857 +AD9 "H4'" H4' H H 0 61.763 43.568 -20.923 +AD9 "H3'" H3' H H 0 64.599 43.997 -20.729 +AD9 HA HA H H 0 63.918 46.042 -21.043 +AD9 "H2'" H2' H H 0 64.439 44.609 -18.555 +AD9 HB HB H H 0 62.607 45.367 -17.683 +AD9 "H1'" H1' H H 0 62.564 42.902 -17.794 +AD9 H8 H8 H H 0 64.739 40.730 -19.592 +AD9 H6N1 H6N1 H H 0 68.508 40.414 -15.026 +AD9 H6N2 H6N2 H H 0 68.132 39.810 -16.374 +AD9 H2 H2 H H 0 65.668 43.648 -14.264 loop_ _chem_comp_tree.comp_id @@ -71,111 +72,161 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -AD9 O2A n/a PA START -AD9 PA O2A "O5'" . -AD9 O1A PA . . -AD9 O3A PA PB . -AD9 PB O3A O3B . -AD9 O1B PB . . -AD9 O2B PB . . -AD9 O3B PB VG . -AD9 VG O3B O1G . -AD9 O2G VG H2G1 . -AD9 H2G1 O2G . . -AD9 O3G VG H3G1 . -AD9 H3G1 O3G . . -AD9 O1G VG . . -AD9 "O5'" PA "C5'" . -AD9 "C5'" "O5'" "C4'" . -AD9 "H5'1" "C5'" . . -AD9 "H5'2" "C5'" . . -AD9 "C4'" "C5'" "C3'" . -AD9 "H4'" "C4'" . . -AD9 "C3'" "C4'" "C2'" . -AD9 "H3'" "C3'" . . -AD9 "O3'" "C3'" HA . -AD9 HA "O3'" . . -AD9 "C2'" "C3'" "C1'" . -AD9 "H2'" "C2'" . . -AD9 "O2'" "C2'" HB . -AD9 HB "O2'" . . -AD9 "C1'" "C2'" N9 . -AD9 "H1'" "C1'" . . -AD9 "O4'" "C1'" . . -AD9 N9 "C1'" C4 . -AD9 C4 N9 N3 . -AD9 C5 C4 N7 . -AD9 N7 C5 C8 . -AD9 C8 N7 H8 . -AD9 H8 C8 . . -AD9 N3 C4 C2 . -AD9 C2 N3 N1 . -AD9 H2 C2 . . -AD9 N1 C2 C6 . -AD9 C6 N1 N6 . -AD9 N6 C6 H6N1 . -AD9 H6N2 N6 . . -AD9 H6N1 N6 . END -AD9 "C4'" "O4'" . ADD -AD9 N9 C8 . ADD -AD9 C5 C6 . ADD +AD9 O2A n/a PA START +AD9 PA O2A "O5'" . +AD9 O1A PA . . +AD9 O3A PA PB . +AD9 PB O3A O3B . +AD9 O1B PB . . +AD9 O2B PB . . +AD9 O3B PB VG . +AD9 VG O3B O1G . +AD9 O2G VG H2G1 . +AD9 H2G1 O2G . . +AD9 O3G VG H3G1 . +AD9 H3G1 O3G . . +AD9 O1G VG . . +AD9 "O5'" PA "C5'" . +AD9 "C5'" "O5'" "C4'" . +AD9 "H5'1" "C5'" . . +AD9 "H5'2" "C5'" . . +AD9 "C4'" "C5'" "C3'" . +AD9 "H4'" "C4'" . . +AD9 "C3'" "C4'" "C2'" . +AD9 "H3'" "C3'" . . +AD9 "O3'" "C3'" HA . +AD9 HA "O3'" . . +AD9 "C2'" "C3'" "C1'" . +AD9 "H2'" "C2'" . . +AD9 "O2'" "C2'" HB . +AD9 HB "O2'" . . +AD9 "C1'" "C2'" N9 . +AD9 "H1'" "C1'" . . +AD9 "O4'" "C1'" . . +AD9 N9 "C1'" C4 . +AD9 C4 N9 N3 . +AD9 C5 C4 N7 . +AD9 N7 C5 C8 . +AD9 C8 N7 H8 . +AD9 H8 C8 . . +AD9 N3 C4 C2 . +AD9 C2 N3 N1 . +AD9 H2 C2 . . +AD9 N1 C2 C6 . +AD9 C6 N1 N6 . +AD9 N6 C6 H6N1 . +AD9 H6N2 N6 . . +AD9 H6N1 N6 . END +AD9 "C4'" "O4'" . ADD +AD9 N9 C8 . ADD +AD9 C5 C6 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AD9 O1G O +AD9 O2G O(H) +AD9 O3G O(H) +AD9 PB P(OP)(O)3 +AD9 O1B O(PO3) +AD9 O2B O(PO3) +AD9 O3B O(PO3) +AD9 PA P(OC)(OP)(O)2 +AD9 O1A O(PO3) +AD9 O2A O(PO3) +AD9 O3A O(PO3)2 +AD9 "O5'" O(CC[5]HH)(PO3) +AD9 "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +AD9 "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +AD9 "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +AD9 "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +AD9 "O3'" O(C[5]C[5]2H)(H) +AD9 "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +AD9 "O2'" O(C[5]C[5]2H)(H) +AD9 "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +AD9 N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +AD9 C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +AD9 N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +AD9 C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +AD9 C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +AD9 N6 N(C[6a]C[5a,6a]N[6a])(H)2 +AD9 N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +AD9 C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +AD9 C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +AD9 N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +AD9 H2G1 H(O) +AD9 H3G1 H(O) +AD9 "H5'1" H(CC[5]HO) +AD9 "H5'2" H(CC[5]HO) +AD9 "H4'" H(C[5]C[5]O[5]C) +AD9 "H3'" H(C[5]C[5]2O) +AD9 HA H(OC[5]) +AD9 "H2'" H(C[5]C[5]2O) +AD9 HB H(OC[5]) +AD9 "H1'" H(C[5]N[5a]C[5]O[5]) +AD9 H8 H(C[5a]N[5a]2) +AD9 H6N1 H(NC[6a]H) +AD9 H6N2 H(NC[6a]H) +AD9 H2 H(C[6a]N[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AD9 O1G VG double 1.910 0.020 1.910 0.020 -AD9 O2G VG single 2.105 0.020 2.105 0.020 -AD9 O3G VG single 2.105 0.020 2.105 0.020 -AD9 VG O3B single 2.004 0.020 2.004 0.020 -AD9 O1B PB deloc 1.510 0.020 1.510 0.020 -AD9 O2B PB deloc 1.510 0.020 1.510 0.020 -AD9 O3B PB single 1.610 0.020 1.610 0.020 -AD9 PB O3A single 1.610 0.020 1.610 0.020 -AD9 O1A PA deloc 1.510 0.020 1.510 0.020 -AD9 PA O2A deloc 1.510 0.020 1.510 0.020 -AD9 O3A PA single 1.610 0.020 1.610 0.020 -AD9 "O5'" PA single 1.610 0.020 1.610 0.020 -AD9 "C5'" "O5'" single 1.426 0.020 1.426 0.020 -AD9 "C4'" "C5'" single 1.524 0.020 1.524 0.020 -AD9 "C4'" "O4'" single 1.426 0.020 1.426 0.020 -AD9 "C3'" "C4'" single 1.524 0.020 1.524 0.020 -AD9 "O4'" "C1'" single 1.426 0.020 1.426 0.020 -AD9 "O3'" "C3'" single 1.432 0.020 1.432 0.020 -AD9 "C2'" "C3'" single 1.524 0.020 1.524 0.020 -AD9 "O2'" "C2'" single 1.432 0.020 1.432 0.020 -AD9 "C1'" "C2'" single 1.524 0.020 1.524 0.020 -AD9 N9 "C1'" single 1.485 0.020 1.485 0.020 -AD9 N9 C8 single 1.337 0.020 1.337 0.020 -AD9 C4 N9 single 1.337 0.020 1.337 0.020 -AD9 C8 N7 double 1.350 0.020 1.350 0.020 -AD9 N7 C5 single 1.350 0.020 1.350 0.020 -AD9 C5 C6 single 1.490 0.020 1.490 0.020 -AD9 C5 C4 double 1.490 0.020 1.490 0.020 -AD9 N6 C6 single 1.355 0.020 1.355 0.020 -AD9 C6 N1 double 1.350 0.020 1.350 0.020 -AD9 N1 C2 single 1.337 0.020 1.337 0.020 -AD9 C2 N3 double 1.337 0.020 1.337 0.020 -AD9 N3 C4 single 1.355 0.020 1.355 0.020 -AD9 H2G1 O2G single 0.970 0.012 0.839 0.014 -AD9 H3G1 O3G single 0.970 0.012 0.839 0.014 -AD9 "H5'1" "C5'" single 1.089 0.010 0.989 0.005 -AD9 "H5'2" "C5'" single 1.089 0.010 0.989 0.005 -AD9 "H4'" "C4'" single 1.089 0.010 0.989 0.005 -AD9 "H3'" "C3'" single 1.089 0.010 0.989 0.005 -AD9 "H1'" "C1'" single 1.089 0.010 0.989 0.005 -AD9 HA "O3'" single 0.970 0.012 0.839 0.014 -AD9 "H2'" "C2'" single 1.089 0.010 0.989 0.005 -AD9 HB "O2'" single 0.970 0.012 0.839 0.014 -AD9 H8 C8 single 1.082 0.013 0.975 0.010 -AD9 H6N1 N6 single 1.016 0.010 0.899 0.007 -AD9 H6N2 N6 single 1.016 0.010 0.899 0.007 -AD9 H2 C2 single 1.082 0.013 0.975 0.010 +AD9 VG O1G SINGLE n 1.93 0.06 1.93 0.06 +AD9 VG O2G SINGLE n 1.93 0.06 1.93 0.06 +AD9 VG O3G SINGLE n 1.61 0.03 1.61 0.03 +AD9 VG O3B SINGLE n 1.93 0.06 1.93 0.06 +AD9 PB O1B DOUBLE n 1.516 0.0200 1.516 0.0200 +AD9 PB O2B SINGLE n 1.516 0.0200 1.516 0.0200 +AD9 PB O3B SINGLE n 1.516 0.0200 1.516 0.0200 +AD9 PB O3A SINGLE n 1.620 0.0143 1.620 0.0143 +AD9 PA O1A DOUBLE n 1.485 0.0100 1.485 0.0100 +AD9 PA O2A SINGLE n 1.485 0.0100 1.485 0.0100 +AD9 PA O3A SINGLE n 1.601 0.0120 1.601 0.0120 +AD9 PA "O5'" SINGLE n 1.598 0.0100 1.598 0.0100 +AD9 "O5'" "C5'" SINGLE n 1.445 0.0200 1.445 0.0200 +AD9 "C5'" "C4'" SINGLE n 1.509 0.0100 1.509 0.0100 +AD9 "C4'" "O4'" SINGLE n 1.444 0.0100 1.444 0.0100 +AD9 "C4'" "C3'" SINGLE n 1.532 0.0100 1.532 0.0100 +AD9 "O4'" "C1'" SINGLE n 1.423 0.0100 1.423 0.0100 +AD9 "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 +AD9 "C3'" "C2'" SINGLE n 1.532 0.0103 1.532 0.0103 +AD9 "C2'" "O2'" SINGLE n 1.412 0.0100 1.412 0.0100 +AD9 "C2'" "C1'" SINGLE n 1.528 0.0100 1.528 0.0100 +AD9 "C1'" N9 SINGLE n 1.462 0.0102 1.462 0.0102 +AD9 N9 C8 SINGLE y 1.371 0.0100 1.371 0.0100 +AD9 N9 C4 SINGLE y 1.374 0.0101 1.374 0.0101 +AD9 C8 N7 DOUBLE y 1.311 0.0100 1.311 0.0100 +AD9 N7 C5 SINGLE y 1.388 0.0100 1.388 0.0100 +AD9 C5 C6 SINGLE y 1.407 0.0100 1.407 0.0100 +AD9 C5 C4 DOUBLE y 1.382 0.0100 1.382 0.0100 +AD9 C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +AD9 C6 N1 DOUBLE y 1.355 0.0106 1.355 0.0106 +AD9 N1 C2 SINGLE y 1.338 0.0100 1.338 0.0100 +AD9 C2 N3 DOUBLE y 1.329 0.0100 1.329 0.0100 +AD9 C4 N3 SINGLE y 1.344 0.0100 1.344 0.0100 +AD9 O2G H2G1 SINGLE n 0.972 0.0180 0.866 0.0200 +AD9 O3G H3G1 SINGLE n 0.972 0.0180 0.866 0.0200 +AD9 "C5'" "H5'1" SINGLE n 1.092 0.0100 0.991 0.0200 +AD9 "C5'" "H5'2" SINGLE n 1.092 0.0100 0.991 0.0200 +AD9 "C4'" "H4'" SINGLE n 1.092 0.0100 0.990 0.0200 +AD9 "C3'" "H3'" SINGLE n 1.092 0.0100 0.991 0.0200 +AD9 "O3'" HA SINGLE n 0.972 0.0180 0.839 0.0200 +AD9 "C2'" "H2'" SINGLE n 1.092 0.0100 0.991 0.0200 +AD9 "O2'" HB SINGLE n 0.972 0.0180 0.839 0.0200 +AD9 "C1'" "H1'" SINGLE n 1.092 0.0100 1.016 0.0200 +AD9 C8 H8 SINGLE n 1.085 0.0150 0.942 0.0168 +AD9 N6 H6N1 SINGLE n 1.013 0.0120 0.880 0.0200 +AD9 N6 H6N2 SINGLE n 1.013 0.0120 0.880 0.0200 +AD9 C2 H2 SINGLE n 1.085 0.0150 0.946 0.0200 loop_ _chem_comp_angle.comp_id @@ -184,86 +235,86 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AD9 O2A PA O1A 119.900 3.000 -AD9 O2A PA O3A 108.200 3.000 -AD9 O2A PA "O5'" 108.200 3.000 -AD9 O1A PA O3A 108.200 3.000 -AD9 O1A PA "O5'" 108.200 3.000 -AD9 O3A PA "O5'" 102.600 3.000 -AD9 PA O3A PB 120.500 3.000 -AD9 O3A PB O1B 108.200 3.000 -AD9 O3A PB O2B 108.200 3.000 -AD9 O3A PB O3B 102.600 3.000 -AD9 O1B PB O2B 119.900 3.000 -AD9 O1B PB O3B 108.200 3.000 -AD9 O2B PB O3B 108.200 3.000 -AD9 PB O3B VG 120.000 3.000 -AD9 O3B VG O3G 113.300 3.000 -AD9 O3B VG O2G 99.504 3.000 -AD9 O3B VG O1G 104.562 3.000 -AD9 O3G VG O2G 114.063 3.000 -AD9 O3G VG O1G 114.503 3.000 -AD9 O2G VG O1G 109.524 3.000 -AD9 VG O3G H3G1 120.000 3.000 -AD9 VG O2G H2G1 120.000 3.000 -AD9 PA "O5'" "C5'" 120.500 3.000 -AD9 "O5'" "C5'" "H5'1" 109.470 3.000 -AD9 "O5'" "C5'" "H5'2" 109.470 3.000 -AD9 "O5'" "C5'" "C4'" 109.470 3.000 -AD9 "H5'1" "C5'" "H5'2" 107.900 3.000 -AD9 "H5'1" "C5'" "C4'" 109.470 3.000 -AD9 "H5'2" "C5'" "C4'" 109.470 3.000 -AD9 "C5'" "C4'" "H4'" 108.340 3.000 -AD9 "C5'" "C4'" "C3'" 111.000 3.000 -AD9 "C5'" "C4'" "O4'" 109.470 3.000 -AD9 "H4'" "C4'" "C3'" 108.340 3.000 -AD9 "H4'" "C4'" "O4'" 109.470 3.000 -AD9 "C3'" "C4'" "O4'" 109.470 3.000 -AD9 "C4'" "C3'" "H3'" 108.340 3.000 -AD9 "C4'" "C3'" "O3'" 109.470 3.000 -AD9 "C4'" "C3'" "C2'" 111.000 3.000 -AD9 "H3'" "C3'" "O3'" 109.470 3.000 -AD9 "H3'" "C3'" "C2'" 108.340 3.000 -AD9 "O3'" "C3'" "C2'" 109.470 3.000 -AD9 "C3'" "O3'" HA 109.470 3.000 -AD9 "C3'" "C2'" "H2'" 108.340 3.000 -AD9 "C3'" "C2'" "O2'" 109.470 3.000 -AD9 "C3'" "C2'" "C1'" 111.000 3.000 -AD9 "H2'" "C2'" "O2'" 109.470 3.000 -AD9 "H2'" "C2'" "C1'" 108.340 3.000 -AD9 "O2'" "C2'" "C1'" 109.470 3.000 -AD9 "C2'" "O2'" HB 109.470 3.000 -AD9 "C2'" "C1'" "H1'" 108.340 3.000 -AD9 "C2'" "C1'" "O4'" 109.470 3.000 -AD9 "C2'" "C1'" N9 109.470 3.000 -AD9 "H1'" "C1'" "O4'" 109.470 3.000 -AD9 "H1'" "C1'" N9 109.470 3.000 -AD9 "O4'" "C1'" N9 109.470 3.000 -AD9 "C1'" "O4'" "C4'" 111.800 3.000 -AD9 "C1'" N9 C4 126.000 3.000 -AD9 "C1'" N9 C8 126.000 3.000 -AD9 C4 N9 C8 108.000 3.000 -AD9 N9 C4 C5 108.000 3.000 -AD9 N9 C4 N3 132.000 3.000 -AD9 C5 C4 N3 120.000 3.000 -AD9 C4 C5 N7 108.000 3.000 -AD9 C4 C5 C6 120.000 3.000 -AD9 N7 C5 C6 132.000 3.000 -AD9 C5 N7 C8 108.000 3.000 -AD9 N7 C8 H8 126.000 3.000 -AD9 N7 C8 N9 108.000 3.000 -AD9 H8 C8 N9 126.000 3.000 -AD9 C4 N3 C2 120.000 3.000 -AD9 N3 C2 H2 120.000 3.000 -AD9 N3 C2 N1 120.000 3.000 -AD9 H2 C2 N1 120.000 3.000 -AD9 C2 N1 C6 120.000 3.000 -AD9 N1 C6 N6 120.000 3.000 -AD9 N1 C6 C5 120.000 3.000 -AD9 N6 C6 C5 120.000 3.000 -AD9 C6 N6 H6N2 120.000 3.000 -AD9 C6 N6 H6N1 120.000 3.000 -AD9 H6N2 N6 H6N1 120.000 3.000 +AD9 VG O2G H2G1 109.47 5.0 +AD9 VG O3G H3G1 109.47 5.0 +AD9 VG O3B PB 109.47 5.0 +AD9 O1B PB O2B 112.609 3.00 +AD9 O1B PB O3B 112.609 3.00 +AD9 O1B PB O3A 106.004 3.00 +AD9 O2B PB O3B 112.609 3.00 +AD9 O2B PB O3A 106.004 3.00 +AD9 O3B PB O3A 106.004 3.00 +AD9 O1A PA O2A 118.805 3.00 +AD9 O1A PA O3A 109.053 3.00 +AD9 O1A PA "O5'" 109.340 2.31 +AD9 O2A PA O3A 109.053 3.00 +AD9 O2A PA "O5'" 109.340 2.31 +AD9 O3A PA "O5'" 100.137 3.00 +AD9 PB O3A PA 132.613 3.00 +AD9 PA "O5'" "C5'" 116.362 1.50 +AD9 "O5'" "C5'" "C4'" 109.454 1.61 +AD9 "O5'" "C5'" "H5'1" 109.882 1.50 +AD9 "O5'" "C5'" "H5'2" 109.882 1.50 +AD9 "C4'" "C5'" "H5'1" 109.589 1.50 +AD9 "C4'" "C5'" "H5'2" 109.589 1.50 +AD9 "H5'1" "C5'" "H5'2" 108.471 1.50 +AD9 "C5'" "C4'" "O4'" 109.154 1.50 +AD9 "C5'" "C4'" "C3'" 115.288 1.50 +AD9 "C5'" "C4'" "H4'" 108.351 1.59 +AD9 "O4'" "C4'" "C3'" 105.318 1.50 +AD9 "O4'" "C4'" "H4'" 109.120 1.50 +AD9 "C3'" "C4'" "H4'" 109.322 2.54 +AD9 "C4'" "O4'" "C1'" 109.502 2.85 +AD9 "C4'" "C3'" "O3'" 110.713 3.00 +AD9 "C4'" "C3'" "C2'" 102.593 1.50 +AD9 "C4'" "C3'" "H3'" 110.577 3.00 +AD9 "O3'" "C3'" "C2'" 111.671 3.00 +AD9 "O3'" "C3'" "H3'" 110.541 2.08 +AD9 "C2'" "C3'" "H3'" 110.454 1.85 +AD9 "C3'" "O3'" HA 109.389 3.00 +AD9 "C3'" "C2'" "O2'" 112.677 3.00 +AD9 "C3'" "C2'" "C1'" 101.406 1.50 +AD9 "C3'" "C2'" "H2'" 110.788 1.91 +AD9 "O2'" "C2'" "C1'" 110.814 3.00 +AD9 "O2'" "C2'" "H2'" 110.904 1.50 +AD9 "C1'" "C2'" "H2'" 110.342 1.91 +AD9 "C2'" "O2'" HB 109.217 3.00 +AD9 "O4'" "C1'" "C2'" 106.114 1.65 +AD9 "O4'" "C1'" N9 108.577 1.50 +AD9 "O4'" "C1'" "H1'" 109.833 2.53 +AD9 "C2'" "C1'" N9 113.380 2.77 +AD9 "C2'" "C1'" "H1'" 109.222 1.50 +AD9 N9 "C1'" "H1'" 109.411 1.50 +AD9 "C1'" N9 C8 127.072 3.00 +AD9 "C1'" N9 C4 126.969 2.94 +AD9 C8 N9 C4 105.958 1.50 +AD9 N9 C8 N7 113.692 1.50 +AD9 N9 C8 H8 122.949 1.50 +AD9 N7 C8 H8 123.359 1.50 +AD9 C8 N7 C5 103.906 1.50 +AD9 N7 C5 C6 131.998 1.50 +AD9 N7 C5 C4 110.646 1.50 +AD9 C6 C5 C4 117.356 1.50 +AD9 C5 C6 N6 123.773 1.50 +AD9 C5 C6 N1 117.375 1.50 +AD9 N6 C6 N1 118.852 1.50 +AD9 C6 N6 H6N1 119.818 3.00 +AD9 C6 N6 H6N2 119.818 3.00 +AD9 H6N1 N6 H6N2 120.363 3.00 +AD9 C6 N1 C2 118.603 1.50 +AD9 N1 C2 N3 129.210 1.50 +AD9 N1 C2 H2 115.363 1.50 +AD9 N3 C2 H2 115.427 1.50 +AD9 N9 C4 C5 105.797 1.50 +AD9 N9 C4 N3 127.848 1.50 +AD9 C5 C4 N3 126.355 1.50 +AD9 C2 N3 C4 111.101 1.50 +AD9 O1G VG O3G 103.81 3.11 +AD9 O1G VG O3B 86.69 2.95 +AD9 O1G VG O2G 152.13 5.66 +AD9 O3G VG O3B 103.81 3.11 +AD9 O3G VG O2G 103.81 3.11 +AD9 O3B VG O2G 86.69 2.95 loop_ _chem_comp_tor.comp_id @@ -275,34 +326,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -AD9 var_1 O2A PA O3A PB 78.460 20.000 1 -AD9 var_2 PA O3A PB O3B -106.670 20.000 1 -AD9 var_3 O3A PB O3B VG -132.494 20.000 1 -AD9 var_4 PB O3B VG O1G -16.874 20.000 1 -AD9 var_5 O3B VG O3G H3G1 -5.773 20.000 1 -AD9 var_6 O3B VG O2G H2G1 -176.755 20.000 1 -AD9 var_7 O2A PA "O5'" "C5'" 24.626 20.000 1 -AD9 var_8 PA "O5'" "C5'" "C4'" -138.534 20.000 1 -AD9 var_9 "O5'" "C5'" "C4'" "C3'" 58.315 20.000 3 -AD9 var_10 "C5'" "C4'" "O4'" "C1'" 147.174 20.000 1 -AD9 var_11 "C5'" "C4'" "C3'" "C2'" -159.325 20.000 3 -AD9 var_12 "C4'" "C3'" "O3'" HA 124.205 20.000 1 -AD9 var_13 "C4'" "C3'" "C2'" "C1'" 43.834 20.000 3 -AD9 var_14 "C3'" "C2'" "O2'" HB -172.030 20.000 1 -AD9 var_15 "C3'" "C2'" "C1'" N9 92.202 20.000 3 -AD9 var_16 "C2'" "C1'" "O4'" "C4'" 1.484 20.000 1 -AD9 var_17 "C2'" "C1'" N9 C4 64.425 20.000 1 -AD9 CONST_1 "C1'" N9 C8 N7 180.000 0.000 0 -AD9 CONST_2 "C1'" N9 C4 N3 0.000 0.000 0 -AD9 CONST_3 N9 C4 C5 N7 0.000 0.000 0 -AD9 CONST_4 C4 C5 C6 N1 0.000 0.000 0 -AD9 CONST_5 C4 C5 N7 C8 0.000 0.000 0 -AD9 CONST_6 C5 N7 C8 N9 0.000 0.000 0 -AD9 CONST_7 N9 C4 N3 C2 180.000 0.000 0 -AD9 CONST_8 C4 N3 C2 N1 0.000 0.000 0 -AD9 CONST_9 N3 C2 N1 C6 0.000 0.000 0 -AD9 CONST_10 C2 N1 C6 N6 180.000 0.000 0 -AD9 CONST_11 N1 C6 N6 H6N1 -142.763 0.000 0 +AD9 sp3_sp3_1 "C4'" "C5'" "O5'" PA 180.000 10.0 3 +AD9 sp3_sp3_2 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 +AD9 sp3_sp3_3 "C5'" "C4'" "O4'" "C1'" -60.000 10.0 3 +AD9 sp3_sp3_4 "O3'" "C3'" "C4'" "C5'" 180.000 10.0 3 +AD9 sp3_sp3_5 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +AD9 sp3_sp3_6 "C4'" "C3'" "O3'" HA 180.000 10.0 3 +AD9 sp3_sp3_7 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +AD9 sp3_sp3_8 "C3'" "C2'" "O2'" HB 180.000 10.0 3 +AD9 sp3_sp3_9 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 +AD9 sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 20.0 6 +AD9 const_0 N7 C8 N9 "C1'" 180.000 0.0 1 +AD9 const_1 C5 C4 N9 "C1'" 180.000 0.0 1 +AD9 const_2 N9 C8 N7 C5 0.000 0.0 1 +AD9 const_3 C6 C5 N7 C8 180.000 0.0 1 +AD9 const_4 N7 C5 C6 N6 0.000 0.0 1 +AD9 const_5 N9 C4 C5 N7 0.000 0.0 1 +AD9 sp2_sp2_1 C5 C6 N6 H6N1 180.000 5.0 2 +AD9 const_6 N6 C6 N1 C2 180.000 0.0 1 +AD9 const_7 N3 C2 N1 C6 0.000 0.0 1 +AD9 const_8 N1 C2 N3 C4 0.000 0.0 1 +AD9 const_9 N9 C4 N3 C2 180.000 0.0 1 +AD9 sp3_sp3_10 PA O3A PB O1B 60.000 10.0 3 +AD9 sp3_sp3_11 PB O3A PA O1A 60.000 10.0 3 +AD9 sp3_sp3_12 "C5'" "O5'" PA O1A 60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -312,32 +359,71 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -AD9 chir_01 "C4'" "C5'" "O4'" "C3'" negativ -AD9 chir_02 "C3'" "C4'" "O3'" "C2'" negativ -AD9 chir_03 "C2'" "C3'" "O2'" "C1'" negativ -AD9 chir_04 "C1'" "O4'" "C2'" N9 positiv +AD9 chir_1 PB O3A O2B O3B both +AD9 chir_2 PA O3A "O5'" O2A both +AD9 chir_3 "C4'" "O4'" "C3'" "C5'" negative +AD9 chir_4 "C3'" "O3'" "C4'" "C2'" positive +AD9 chir_5 "C2'" "O2'" "C1'" "C3'" negative +AD9 chir_6 "C1'" "O4'" N9 "C2'" negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -AD9 plan-1 N9 0.020 AD9 plan-1 "C1'" 0.020 -AD9 plan-1 C8 0.020 -AD9 plan-1 C4 0.020 -AD9 plan-1 N7 0.020 -AD9 plan-1 H8 0.020 -AD9 plan-1 C5 0.020 -AD9 plan-1 C6 0.020 -AD9 plan-1 N1 0.020 -AD9 plan-1 C2 0.020 -AD9 plan-1 N3 0.020 -AD9 plan-1 N6 0.020 -AD9 plan-1 H2 0.020 -AD9 plan-1 H6N2 0.020 -AD9 plan-1 H6N1 0.020 -AD9 plan-2 N6 0.020 -AD9 plan-2 C6 0.020 -AD9 plan-2 H6N1 0.020 -AD9 plan-2 H6N2 0.020 +AD9 plan-1 C4 0.020 +AD9 plan-1 C5 0.020 +AD9 plan-1 C6 0.020 +AD9 plan-1 C8 0.020 +AD9 plan-1 H8 0.020 +AD9 plan-1 N3 0.020 +AD9 plan-1 N7 0.020 +AD9 plan-1 N9 0.020 +AD9 plan-2 C2 0.020 +AD9 plan-2 C4 0.020 +AD9 plan-2 C5 0.020 +AD9 plan-2 C6 0.020 +AD9 plan-2 H2 0.020 +AD9 plan-2 N1 0.020 +AD9 plan-2 N3 0.020 +AD9 plan-2 N6 0.020 +AD9 plan-2 N7 0.020 +AD9 plan-2 N9 0.020 +AD9 plan-3 C6 0.020 +AD9 plan-3 H6N1 0.020 +AD9 plan-3 H6N2 0.020 +AD9 plan-3 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +AD9 ring-1 C4' NO +AD9 ring-1 O4' NO +AD9 ring-1 C3' NO +AD9 ring-1 C2' NO +AD9 ring-1 C1' NO +AD9 ring-2 N9 YES +AD9 ring-2 C8 YES +AD9 ring-2 N7 YES +AD9 ring-2 C5 YES +AD9 ring-2 C4 YES +AD9 ring-3 C5 YES +AD9 ring-3 C6 YES +AD9 ring-3 N1 YES +AD9 ring-3 C2 YES +AD9 ring-3 C4 YES +AD9 ring-3 N3 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AD9 acedrg 311 'dictionary generator' +AD9 'acedrg_database' 12 'data source' +AD9 rdkit 2019.09.1 'Chemoinformatics tool' +AD9 servalcat 0.4.93 'optimization tool' +AD9 metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/ADW.cif b/a/ADW.cif index 7f9f8f950..ffa61ad86 100644 --- a/a/ADW.cif +++ b/a/ADW.cif @@ -7,60 +7,61 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ADW ADW 'ADENOSINE-5'-DITUNGSTATE ' NON-POLYMER 42 27 . +ADW ADW "ADENOSINE-5'-DITUNGSTATE" NON-POLYMER 40 25 . data_comp_ADW loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ADW O1A O O 0.000 0.000 0.000 0.000 -ADW WA W W 0.000 -1.100 -0.642 1.206 -ADW O2A O OH1 0.000 0.332 -0.471 2.605 -ADW HOA2 H H 0.000 1.168 -0.127 2.332 -ADW O3A O O2 0.000 -2.276 0.602 2.257 -ADW WB W W 0.000 -3.265 -0.525 3.596 -ADW O2B O OH1 0.000 -4.253 -1.653 4.934 -ADW HOB2 H H 0.000 -4.222 -1.384 5.837 -ADW O3B O OH1 0.000 -2.674 0.707 5.070 -ADW HOB3 H H 0.000 -2.135 1.443 4.832 -ADW O1B O O 0.000 -4.766 -0.217 2.744 -ADW "O5'" O O2 0.000 -2.533 -0.813 -0.194 -ADW "C5'" C CH2 0.000 -2.026 -1.695 -1.197 -ADW "H5'1" H H 0.000 -1.802 -2.665 -0.749 -ADW "H5'2" H H 0.000 -1.114 -1.273 -1.625 -ADW "C4'" C CH1 0.000 -3.074 -1.869 -2.298 -ADW "H4'" H H 0.000 -3.994 -2.306 -1.885 -ADW "C3'" C CH1 0.000 -2.521 -2.758 -3.434 -ADW "H3'" H H 0.000 -1.422 -2.723 -3.451 -ADW "O3'" O OH1 0.000 -2.976 -4.104 -3.284 -ADW "HO3'" H H 0.000 -2.621 -4.645 -4.002 -ADW "C2'" C CH1 0.000 -3.103 -2.128 -4.721 -ADW "H2'" H H 0.000 -2.294 -1.779 -5.378 -ADW "O2'" O OH1 0.000 -3.933 -3.067 -5.407 -ADW "HO2'" H H 0.000 -3.405 -3.834 -5.666 -ADW "C1'" C CH1 0.000 -3.935 -0.933 -4.209 -ADW "H1'" H H 0.000 -4.988 -1.223 -4.090 -ADW "O4'" O O2 0.000 -3.358 -0.601 -2.927 -ADW N9 N NR5 0.000 -3.819 0.200 -5.129 -ADW C4 C CR56 0.000 -4.648 0.478 -6.186 -ADW C5 C CR56 0.000 -4.147 1.649 -6.776 -ADW N7 N NRD5 0.000 -3.063 2.026 -6.057 -ADW C8 C CR15 0.000 -2.867 1.175 -5.092 -ADW H8 H H 0.000 -2.066 1.234 -4.366 -ADW N3 N NRD6 0.000 -5.727 -0.097 -6.708 -ADW C2 C CR16 0.000 -6.323 0.424 -7.759 -ADW H2 H H 0.000 -7.200 -0.070 -8.159 -ADW N1 N NRD6 0.000 -5.892 1.525 -8.344 -ADW C6 C CR6 0.000 -4.822 2.170 -7.894 -ADW N6 N NH2 0.000 -4.377 3.325 -8.514 -ADW HN62 H H 0.000 -3.558 3.815 -8.166 -ADW HN61 H H 0.000 -4.865 3.697 -9.324 +ADW WB WB W W 6.00 43.178 31.929 48.988 +ADW WA WA W W 6.00 40.464 32.640 49.550 +ADW O1B O1B O O -1 43.451 33.453 49.847 +ADW O2B O2B O O -1 43.379 32.195 47.250 +ADW O3B O3B O O -1 44.356 30.728 49.536 +ADW O1A O1A O O -1 39.098 31.603 49.699 +ADW O2A O2A O O -1 40.140 32.607 47.871 +ADW O3A O3A O O -2 41.543 31.328 49.310 +ADW "O5'" O5' O OC -1 40.850 32.813 51.249 +ADW "C5'" C5' C CH2 0 40.659 31.800 52.254 +ADW "C4'" C4' C CH1 0 41.354 32.221 53.497 +ADW "O4'" O4' O O2 0 40.790 31.457 54.600 +ADW "C3'" C3' C CH1 0 42.885 32.049 53.594 +ADW "O3'" O3' O OH1 0 43.487 33.317 53.838 +ADW "C2'" C2' C CH1 0 43.082 31.048 54.746 +ADW "O2'" O2' O OH1 0 44.238 31.315 55.514 +ADW "C1'" C1' C CH1 0 41.809 31.252 55.569 +ADW N9 N9 N NR5 0 41.424 30.123 56.421 +ADW C8 C8 C CR15 0 41.065 28.857 56.031 +ADW N7 N7 N NRD5 0 40.767 28.060 57.029 +ADW C5 C5 C CR56 0 40.933 28.857 58.153 +ADW C6 C6 C CR6 0 40.766 28.592 59.526 +ADW N6 N6 N NH2 0 40.381 27.410 60.010 +ADW N1 N1 N NRD6 0 41.012 29.606 60.390 +ADW C2 C2 C CR16 0 41.397 30.789 59.897 +ADW N3 N3 N NRD6 0 41.587 31.149 58.633 +ADW C4 C4 C CR56 0 41.336 30.129 57.794 +ADW HOB2 HOB2 H H 0 42.613 32.112 46.855 +ADW HOB3 HOB3 H H 0 43.939 30.027 49.825 +ADW HOA2 HOA2 H H 0 39.433 33.080 47.705 +ADW "H5'1" H5'1 H H 0 41.021 30.933 51.938 +ADW "H5'2" H5'2 H H 0 39.691 31.694 52.436 +ADW "H4'" H4' H H 0 41.127 33.174 53.624 +ADW "H3'" H3' H H 0 43.252 31.667 52.755 +ADW "HO3'" HO3' H H 0 44.325 33.265 53.775 +ADW "H2'" H2' H H 0 43.109 30.123 54.391 +ADW "HO2'" HO2' H H 0 44.402 30.676 56.037 +ADW "H1'" H1' H H 0 41.913 32.086 56.147 +ADW H8 H8 H H 0 41.043 28.586 55.129 +ADW HN61 HN61 H H 0 40.291 27.295 60.879 +ADW HN62 HN62 H H 0 40.216 26.742 59.461 +ADW H2 H2 H H 0 41.557 31.464 60.541 loop_ _chem_comp_tree.comp_id @@ -68,105 +69,151 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -ADW O1A n/a WA START -ADW WA O1A "O5'" . -ADW O2A WA HOA2 . -ADW HOA2 O2A . . -ADW O3A WA WB . -ADW WB O3A O1B . -ADW O2B WB HOB2 . -ADW HOB2 O2B . . -ADW O3B WB HOB3 . -ADW HOB3 O3B . . -ADW O1B WB . . -ADW "O5'" WA "C5'" . -ADW "C5'" "O5'" "C4'" . -ADW "H5'1" "C5'" . . -ADW "H5'2" "C5'" . . -ADW "C4'" "C5'" "C3'" . -ADW "H4'" "C4'" . . -ADW "C3'" "C4'" "C2'" . -ADW "H3'" "C3'" . . -ADW "O3'" "C3'" "HO3'" . -ADW "HO3'" "O3'" . . -ADW "C2'" "C3'" "C1'" . -ADW "H2'" "C2'" . . -ADW "O2'" "C2'" "HO2'" . -ADW "HO2'" "O2'" . . -ADW "C1'" "C2'" N9 . -ADW "H1'" "C1'" . . -ADW "O4'" "C1'" . . -ADW N9 "C1'" C4 . -ADW C4 N9 N3 . -ADW C5 C4 N7 . -ADW N7 C5 C8 . -ADW C8 N7 H8 . -ADW H8 C8 . . -ADW N3 C4 C2 . -ADW C2 N3 N1 . -ADW H2 C2 . . -ADW N1 C2 C6 . -ADW C6 N1 N6 . -ADW N6 C6 HN61 . -ADW HN62 N6 . . -ADW HN61 N6 . END -ADW "C4'" "O4'" . ADD -ADW N9 C8 . ADD -ADW C5 C6 . ADD +ADW O1A n/a WA START +ADW WA O1A "O5'" . +ADW O2A WA HOA2 . +ADW HOA2 O2A . . +ADW O3A WA WB . +ADW WB O3A O1B . +ADW O2B WB HOB2 . +ADW HOB2 O2B . . +ADW O3B WB HOB3 . +ADW HOB3 O3B . . +ADW O1B WB . . +ADW "O5'" WA "C5'" . +ADW "C5'" "O5'" "C4'" . +ADW "H5'1" "C5'" . . +ADW "H5'2" "C5'" . . +ADW "C4'" "C5'" "C3'" . +ADW "H4'" "C4'" . . +ADW "C3'" "C4'" "C2'" . +ADW "H3'" "C3'" . . +ADW "O3'" "C3'" "HO3'" . +ADW "HO3'" "O3'" . . +ADW "C2'" "C3'" "C1'" . +ADW "H2'" "C2'" . . +ADW "O2'" "C2'" "HO2'" . +ADW "HO2'" "O2'" . . +ADW "C1'" "C2'" N9 . +ADW "H1'" "C1'" . . +ADW "O4'" "C1'" . . +ADW N9 "C1'" C4 . +ADW C4 N9 N3 . +ADW C5 C4 N7 . +ADW N7 C5 C8 . +ADW C8 N7 H8 . +ADW H8 C8 . . +ADW N3 C4 C2 . +ADW C2 N3 N1 . +ADW H2 C2 . . +ADW N1 C2 C6 . +ADW C6 N1 N6 . +ADW N6 C6 HN61 . +ADW HN62 N6 . . +ADW HN61 N6 . END +ADW "C4'" "O4'" . ADD +ADW N9 C8 . ADD +ADW C5 C6 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ADW O1B O +ADW O2B O(H) +ADW O3B O(H) +ADW O1A O +ADW O2A O(H) +ADW O3A O +ADW "O5'" O(CC[5]HH) +ADW "C5'" C(C[5]C[5]O[5]H)(H)2(O) +ADW "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +ADW "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +ADW "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +ADW "O3'" O(C[5]C[5]2H)(H) +ADW "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +ADW "O2'" O(C[5]C[5]2H)(H) +ADW "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +ADW N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +ADW C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +ADW N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +ADW C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +ADW C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +ADW N6 N(C[6a]C[5a,6a]N[6a])(H)2 +ADW N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +ADW C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +ADW N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +ADW C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +ADW HOB2 H(O) +ADW HOB3 H(O) +ADW HOA2 H(O) +ADW "H5'1" H(CC[5]HO) +ADW "H5'2" H(CC[5]HO) +ADW "H4'" H(C[5]C[5]O[5]C) +ADW "H3'" H(C[5]C[5]2O) +ADW "HO3'" H(OC[5]) +ADW "H2'" H(C[5]C[5]2O) +ADW "HO2'" H(OC[5]) +ADW "H1'" H(C[5]N[5a]C[5]O[5]) +ADW H8 H(C[5a]N[5a]2) +ADW HN61 H(NC[6a]H) +ADW HN62 H(NC[6a]H) +ADW H2 H(C[6a]N[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ADW O1B WB double 2.040 0.020 2.040 0.020 -ADW O2B WB single 2.234 0.020 2.234 0.020 -ADW O3B WB single 2.234 0.020 2.234 0.020 -ADW WB O3A single 2.135 0.020 2.135 0.020 -ADW HOB2 O2B single 0.970 0.012 0.839 0.014 -ADW HOB3 O3B single 0.970 0.012 0.839 0.014 -ADW WA O1A double 2.040 0.020 2.040 0.020 -ADW O2A WA single 2.234 0.020 2.234 0.020 -ADW O3A WA single 2.135 0.020 2.135 0.020 -ADW "O5'" WA single 2.135 0.020 2.135 0.020 -ADW HOA2 O2A single 0.970 0.012 0.839 0.014 -ADW "C5'" "O5'" single 1.426 0.020 1.426 0.020 -ADW "C4'" "C5'" single 1.524 0.020 1.524 0.020 -ADW "H5'1" "C5'" single 1.089 0.010 0.989 0.005 -ADW "H5'2" "C5'" single 1.089 0.010 0.989 0.005 -ADW "C4'" "O4'" single 1.426 0.020 1.426 0.020 -ADW "C3'" "C4'" single 1.524 0.020 1.524 0.020 -ADW "H4'" "C4'" single 1.089 0.010 0.989 0.005 -ADW "O4'" "C1'" single 1.426 0.020 1.426 0.020 -ADW "O3'" "C3'" single 1.432 0.020 1.432 0.020 -ADW "C2'" "C3'" single 1.524 0.020 1.524 0.020 -ADW "H3'" "C3'" single 1.089 0.010 0.989 0.005 -ADW "HO3'" "O3'" single 0.970 0.012 0.839 0.014 -ADW "O2'" "C2'" single 1.432 0.020 1.432 0.020 -ADW "C1'" "C2'" single 1.524 0.020 1.524 0.020 -ADW "H2'" "C2'" single 1.089 0.010 0.989 0.005 -ADW "HO2'" "O2'" single 0.970 0.012 0.839 0.014 -ADW N9 "C1'" single 1.485 0.020 1.485 0.020 -ADW "H1'" "C1'" single 1.089 0.010 0.989 0.005 -ADW N9 C8 single 1.337 0.020 1.337 0.020 -ADW C4 N9 single 1.337 0.020 1.337 0.020 -ADW C8 N7 double 1.350 0.020 1.350 0.020 -ADW H8 C8 single 1.082 0.013 0.975 0.010 -ADW N7 C5 single 1.350 0.020 1.350 0.020 -ADW C5 C6 single 1.490 0.020 1.490 0.020 -ADW C5 C4 double 1.490 0.020 1.490 0.020 -ADW N6 C6 single 1.355 0.020 1.355 0.020 -ADW C6 N1 double 1.350 0.020 1.350 0.020 -ADW HN61 N6 single 1.016 0.010 0.899 0.007 -ADW HN62 N6 single 1.016 0.010 0.899 0.007 -ADW N1 C2 single 1.337 0.020 1.337 0.020 -ADW C2 N3 double 1.337 0.020 1.337 0.020 -ADW H2 C2 single 1.082 0.013 0.975 0.010 -ADW N3 C4 single 1.355 0.020 1.355 0.020 +ADW WB O1B SINGLE n 1.77 0.03 1.77 0.03 +ADW WB O2B SINGLE n 1.77 0.03 1.77 0.03 +ADW WB O3B SINGLE n 1.77 0.03 1.77 0.03 +ADW WB O3A SINGLE n 1.77 0.03 1.77 0.03 +ADW WA O1A SINGLE n 1.71 0.04 1.71 0.04 +ADW WA O2A SINGLE n 1.71 0.04 1.71 0.04 +ADW WA O3A SINGLE n 1.71 0.04 1.71 0.04 +ADW WA "O5'" SINGLE n 1.71 0.04 1.71 0.04 +ADW "O5'" "C5'" SINGLE n 1.432 0.0200 1.432 0.0200 +ADW "C5'" "C4'" SINGLE n 1.469 0.0200 1.469 0.0200 +ADW "C4'" "O4'" SINGLE n 1.453 0.0125 1.453 0.0125 +ADW "C4'" "C3'" SINGLE n 1.527 0.0143 1.527 0.0143 +ADW "O4'" "C1'" SINGLE n 1.423 0.0100 1.423 0.0100 +ADW "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 +ADW "C3'" "C2'" SINGLE n 1.532 0.0103 1.532 0.0103 +ADW "C2'" "O2'" SINGLE n 1.412 0.0100 1.412 0.0100 +ADW "C2'" "C1'" SINGLE n 1.528 0.0100 1.528 0.0100 +ADW "C1'" N9 SINGLE n 1.462 0.0102 1.462 0.0102 +ADW N9 C8 SINGLE y 1.371 0.0100 1.371 0.0100 +ADW N9 C4 SINGLE y 1.374 0.0101 1.374 0.0101 +ADW C8 N7 DOUBLE y 1.311 0.0100 1.311 0.0100 +ADW N7 C5 SINGLE y 1.388 0.0100 1.388 0.0100 +ADW C5 C6 SINGLE y 1.407 0.0100 1.407 0.0100 +ADW C5 C4 DOUBLE y 1.382 0.0100 1.382 0.0100 +ADW C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +ADW C6 N1 DOUBLE y 1.355 0.0106 1.355 0.0106 +ADW N1 C2 SINGLE y 1.338 0.0100 1.338 0.0100 +ADW C2 N3 DOUBLE y 1.329 0.0100 1.329 0.0100 +ADW N3 C4 SINGLE y 1.344 0.0100 1.344 0.0100 +ADW O2B HOB2 SINGLE n 0.972 0.0180 0.866 0.0200 +ADW O3B HOB3 SINGLE n 0.972 0.0180 0.866 0.0200 +ADW O2A HOA2 SINGLE n 0.972 0.0180 0.866 0.0200 +ADW "C5'" "H5'1" SINGLE n 1.092 0.0100 0.990 0.0173 +ADW "C5'" "H5'2" SINGLE n 1.092 0.0100 0.990 0.0173 +ADW "C4'" "H4'" SINGLE n 1.092 0.0100 0.987 0.0149 +ADW "C3'" "H3'" SINGLE n 1.092 0.0100 0.991 0.0200 +ADW "O3'" "HO3'" SINGLE n 0.972 0.0180 0.839 0.0200 +ADW "C2'" "H2'" SINGLE n 1.092 0.0100 0.991 0.0200 +ADW "O2'" "HO2'" SINGLE n 0.972 0.0180 0.839 0.0200 +ADW "C1'" "H1'" SINGLE n 1.092 0.0100 1.016 0.0200 +ADW C8 H8 SINGLE n 1.085 0.0150 0.942 0.0168 +ADW N6 HN61 SINGLE n 1.013 0.0120 0.880 0.0200 +ADW N6 HN62 SINGLE n 1.013 0.0120 0.880 0.0200 +ADW C2 H2 SINGLE n 1.085 0.0150 0.946 0.0200 loop_ _chem_comp_angle.comp_id @@ -175,80 +222,80 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ADW O1A WA O2A 90.000 3.000 -ADW O1A WA O3A 120.000 3.000 -ADW O1A WA "O5'" 90.000 3.000 -ADW O2A WA O3A 90.000 3.000 -ADW O2A WA "O5'" 180.000 3.000 -ADW O3A WA "O5'" 90.000 3.000 -ADW WA O2A HOA2 120.000 3.000 -ADW WA O3A WB 120.000 3.000 -ADW O3A WB O3B 90.000 3.000 -ADW O3A WB O2B 180.000 3.000 -ADW O3A WB O1B 90.000 3.000 -ADW O3B WB O2B 90.000 3.000 -ADW O3B WB O1B 120.000 3.000 -ADW O2B WB O1B 90.000 3.000 -ADW WB O3B HOB3 120.000 3.000 -ADW WB O2B HOB2 120.000 3.000 -ADW WA "O5'" "C5'" 120.000 3.000 -ADW "O5'" "C5'" "H5'1" 109.470 3.000 -ADW "O5'" "C5'" "H5'2" 109.470 3.000 -ADW "O5'" "C5'" "C4'" 109.470 3.000 -ADW "H5'1" "C5'" "H5'2" 107.900 3.000 -ADW "H5'1" "C5'" "C4'" 109.470 3.000 -ADW "H5'2" "C5'" "C4'" 109.470 3.000 -ADW "C5'" "C4'" "H4'" 108.340 3.000 -ADW "C5'" "C4'" "C3'" 111.000 3.000 -ADW "C5'" "C4'" "O4'" 109.470 3.000 -ADW "H4'" "C4'" "C3'" 108.340 3.000 -ADW "H4'" "C4'" "O4'" 109.470 3.000 -ADW "C3'" "C4'" "O4'" 109.470 3.000 -ADW "C4'" "C3'" "H3'" 108.340 3.000 -ADW "C4'" "C3'" "O3'" 109.470 3.000 -ADW "C4'" "C3'" "C2'" 111.000 3.000 -ADW "H3'" "C3'" "O3'" 109.470 3.000 -ADW "H3'" "C3'" "C2'" 108.340 3.000 -ADW "O3'" "C3'" "C2'" 109.470 3.000 -ADW "C3'" "O3'" "HO3'" 109.470 3.000 -ADW "C3'" "C2'" "H2'" 108.340 3.000 -ADW "C3'" "C2'" "O2'" 109.470 3.000 -ADW "C3'" "C2'" "C1'" 111.000 3.000 -ADW "H2'" "C2'" "O2'" 109.470 3.000 -ADW "H2'" "C2'" "C1'" 108.340 3.000 -ADW "O2'" "C2'" "C1'" 109.470 3.000 -ADW "C2'" "O2'" "HO2'" 109.470 3.000 -ADW "C2'" "C1'" "H1'" 108.340 3.000 -ADW "C2'" "C1'" "O4'" 109.470 3.000 -ADW "C2'" "C1'" N9 109.470 3.000 -ADW "H1'" "C1'" "O4'" 109.470 3.000 -ADW "H1'" "C1'" N9 109.470 3.000 -ADW "O4'" "C1'" N9 109.470 3.000 -ADW "C1'" "O4'" "C4'" 111.800 3.000 -ADW "C1'" N9 C4 126.000 3.000 -ADW "C1'" N9 C8 126.000 3.000 -ADW C4 N9 C8 108.000 3.000 -ADW N9 C4 C5 108.000 3.000 -ADW N9 C4 N3 132.000 3.000 -ADW C5 C4 N3 120.000 3.000 -ADW C4 C5 N7 108.000 3.000 -ADW C4 C5 C6 120.000 3.000 -ADW N7 C5 C6 132.000 3.000 -ADW C5 N7 C8 108.000 3.000 -ADW N7 C8 H8 126.000 3.000 -ADW N7 C8 N9 108.000 3.000 -ADW H8 C8 N9 126.000 3.000 -ADW C4 N3 C2 120.000 3.000 -ADW N3 C2 H2 120.000 3.000 -ADW N3 C2 N1 120.000 3.000 -ADW H2 C2 N1 120.000 3.000 -ADW C2 N1 C6 120.000 3.000 -ADW N1 C6 N6 120.000 3.000 -ADW N1 C6 C5 120.000 3.000 -ADW N6 C6 C5 120.000 3.000 -ADW C6 N6 HN62 120.000 3.000 -ADW C6 N6 HN61 120.000 3.000 -ADW HN62 N6 HN61 120.000 3.000 +ADW WB O2B HOB2 109.47 5.0 +ADW WB O3B HOB3 109.47 5.0 +ADW WB O3A WA 109.47 5.0 +ADW WA O2A HOA2 109.47 5.0 +ADW WA "O5'" "C5'" 109.47 5.0 +ADW "O5'" "C5'" "C4'" 108.867 3.00 +ADW "O5'" "C5'" "H5'1" 109.869 2.54 +ADW "O5'" "C5'" "H5'2" 109.869 2.54 +ADW "C4'" "C5'" "H5'1" 109.558 1.87 +ADW "C4'" "C5'" "H5'2" 109.558 1.87 +ADW "H5'1" "C5'" "H5'2" 108.900 1.50 +ADW "C5'" "C4'" "O4'" 108.082 2.25 +ADW "C5'" "C4'" "C3'" 115.656 3.00 +ADW "C5'" "C4'" "H4'" 107.403 3.00 +ADW "O4'" "C4'" "C3'" 105.318 1.50 +ADW "O4'" "C4'" "H4'" 109.120 1.50 +ADW "C3'" "C4'" "H4'" 109.322 2.54 +ADW "C4'" "O4'" "C1'" 109.502 2.85 +ADW "C4'" "C3'" "O3'" 110.713 3.00 +ADW "C4'" "C3'" "C2'" 102.593 1.50 +ADW "C4'" "C3'" "H3'" 110.577 3.00 +ADW "O3'" "C3'" "C2'" 111.671 3.00 +ADW "O3'" "C3'" "H3'" 110.541 2.08 +ADW "C2'" "C3'" "H3'" 110.454 1.85 +ADW "C3'" "O3'" "HO3'" 109.389 3.00 +ADW "C3'" "C2'" "O2'" 112.677 3.00 +ADW "C3'" "C2'" "C1'" 101.406 1.50 +ADW "C3'" "C2'" "H2'" 110.788 1.91 +ADW "O2'" "C2'" "C1'" 110.814 3.00 +ADW "O2'" "C2'" "H2'" 110.904 1.50 +ADW "C1'" "C2'" "H2'" 110.342 1.91 +ADW "C2'" "O2'" "HO2'" 109.217 3.00 +ADW "O4'" "C1'" "C2'" 106.114 1.65 +ADW "O4'" "C1'" N9 108.577 1.50 +ADW "O4'" "C1'" "H1'" 109.833 2.53 +ADW "C2'" "C1'" N9 113.380 2.77 +ADW "C2'" "C1'" "H1'" 109.222 1.50 +ADW N9 "C1'" "H1'" 109.411 1.50 +ADW "C1'" N9 C8 127.072 3.00 +ADW "C1'" N9 C4 126.969 2.94 +ADW C8 N9 C4 105.958 1.50 +ADW N9 C8 N7 113.692 1.50 +ADW N9 C8 H8 122.949 1.50 +ADW N7 C8 H8 123.359 1.50 +ADW C8 N7 C5 103.906 1.50 +ADW N7 C5 C6 131.998 1.50 +ADW N7 C5 C4 110.646 1.50 +ADW C6 C5 C4 117.356 1.50 +ADW C5 C6 N6 123.773 1.50 +ADW C5 C6 N1 117.375 1.50 +ADW N6 C6 N1 118.852 1.50 +ADW C6 N6 HN61 119.818 3.00 +ADW C6 N6 HN62 119.818 3.00 +ADW HN61 N6 HN62 120.363 3.00 +ADW C6 N1 C2 118.603 1.50 +ADW N1 C2 N3 129.210 1.50 +ADW N1 C2 H2 115.363 1.50 +ADW N3 C2 H2 115.427 1.50 +ADW C2 N3 C4 111.101 1.50 +ADW N9 C4 C5 105.797 1.50 +ADW N9 C4 N3 127.848 1.50 +ADW C5 C4 N3 126.355 1.50 +ADW O1A WA O2A 90.0 5.0 +ADW O1A WA O3A 90.0 5.0 +ADW O1A WA "O5'" 90.0 5.0 +ADW O2A WA O3A 90.0 5.0 +ADW O2A WA "O5'" 180.0 5.0 +ADW O3A WA "O5'" 90.0 5.0 +ADW O3B WB O1B 109.42 4.54 +ADW O3B WB O2B 109.42 4.54 +ADW O3B WB O3A 109.42 4.54 +ADW O1B WB O2B 109.42 4.54 +ADW O1B WB O3A 109.42 4.54 +ADW O2B WB O3A 109.42 4.54 loop_ _chem_comp_tor.comp_id @@ -260,33 +307,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ADW var_1 HOA2 O2A WA O1A 0.000 20.000 1 -ADW var_2 WB O3A WA O2A 0.000 20.000 1 -ADW var_3 WA O3A WB O3B 0.000 20.000 1 -ADW var_4 HOB3 O3B WB O3A 0.000 20.000 1 -ADW var_5 HOB2 O2B WB O3B 0.000 20.000 1 -ADW var_6 "C5'" "O5'" WA O1A 0.000 20.000 1 -ADW var_7 WA "O5'" "C5'" "C4'" 179.957 20.000 1 -ADW var_8 "O5'" "C5'" "C4'" "C3'" 176.919 20.000 3 -ADW var_9 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1 -ADW var_10 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3 -ADW var_11 "C4'" "C3'" "O3'" "HO3'" -179.994 20.000 1 -ADW var_12 "C4'" "C3'" "C2'" "C1'" 0.000 20.000 3 -ADW var_13 "C3'" "C2'" "O2'" "HO2'" -61.423 20.000 1 -ADW var_14 "C3'" "C2'" "C1'" N9 150.000 20.000 3 -ADW var_15 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1 -ADW var_16 "C2'" "C1'" N9 C4 91.588 20.000 1 -ADW CONST_1 "C1'" N9 C8 N7 180.000 0.000 0 -ADW CONST_2 "C1'" N9 C4 N3 0.000 0.000 0 -ADW CONST_3 N9 C4 C5 N7 0.000 0.000 0 -ADW CONST_4 C4 C5 C6 N1 0.000 0.000 0 -ADW CONST_5 C4 C5 N7 C8 0.000 0.000 0 -ADW CONST_6 C5 N7 C8 N9 0.000 0.000 0 -ADW CONST_7 N9 C4 N3 C2 180.000 0.000 0 -ADW CONST_8 C4 N3 C2 N1 0.000 0.000 0 -ADW CONST_9 N3 C2 N1 C6 0.000 0.000 0 -ADW CONST_10 C2 N1 C6 N6 180.000 0.000 0 -ADW CONST_11 N1 C6 N6 HN61 -0.004 0.000 0 +ADW sp3_sp3_1 "C4'" "C3'" "O3'" "HO3'" 180.000 10.0 3 +ADW sp3_sp3_2 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +ADW sp3_sp3_3 "C3'" "C2'" "O2'" "HO2'" 180.000 10.0 3 +ADW sp3_sp3_4 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 +ADW sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 20.0 6 +ADW const_0 N7 C8 N9 "C1'" 180.000 0.0 1 +ADW const_1 C5 C4 N9 "C1'" 180.000 0.0 1 +ADW const_2 N9 C8 N7 C5 0.000 0.0 1 +ADW const_3 C6 C5 N7 C8 180.000 0.0 1 +ADW const_4 N7 C5 C6 N6 0.000 0.0 1 +ADW const_5 N9 C4 C5 N7 0.000 0.0 1 +ADW sp2_sp2_1 C5 C6 N6 HN61 180.000 5.0 2 +ADW const_6 N6 C6 N1 C2 180.000 0.0 1 +ADW const_7 N3 C2 N1 C6 0.000 0.0 1 +ADW const_8 N1 C2 N3 C4 0.000 0.0 1 +ADW const_9 N9 C4 N3 C2 180.000 0.0 1 +ADW sp3_sp3_5 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 +ADW sp3_sp3_6 "O3'" "C3'" "C4'" "C5'" 180.000 10.0 3 +ADW sp3_sp3_7 "C5'" "C4'" "O4'" "C1'" -60.000 10.0 3 +ADW sp3_sp3_8 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -296,39 +336,69 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -ADW chir_01 "C4'" "C5'" "O4'" "C3'" negativ . . . . . -ADW chir_02 "C3'" "C4'" "O3'" "C2'" negativ . . . . . -ADW chir_03 "C2'" "C3'" "O2'" "C1'" negativ . . . . . -ADW chir_04 "C1'" "O4'" "C2'" N9 positiv . . . . . -ADW chir_05 WB O3A O2B O3B cross3 O1B . . . . -ADW chir_06 WA O2A "O5'" O1A cross3 O3A . . . . +ADW chir_1 "C4'" "O4'" "C3'" "C5'" negative +ADW chir_2 "C3'" "O3'" "C4'" "C2'" positive +ADW chir_3 "C2'" "O2'" "C1'" "C3'" negative +ADW chir_4 "C1'" "O4'" N9 "C2'" negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -ADW plan-1 N9 0.020 ADW plan-1 "C1'" 0.020 -ADW plan-1 C8 0.020 -ADW plan-1 C4 0.020 -ADW plan-1 N7 0.020 -ADW plan-1 H8 0.020 -ADW plan-1 C5 0.020 -ADW plan-1 C6 0.020 -ADW plan-1 N1 0.020 -ADW plan-1 C2 0.020 -ADW plan-1 N3 0.020 -ADW plan-1 N6 0.020 -ADW plan-1 H2 0.020 -ADW plan-1 HN62 0.020 -ADW plan-1 HN61 0.020 -ADW plan-2 N6 0.020 -ADW plan-2 C6 0.020 -ADW plan-2 HN61 0.020 -ADW plan-2 HN62 0.020 +ADW plan-1 C4 0.020 +ADW plan-1 C5 0.020 +ADW plan-1 C6 0.020 +ADW plan-1 C8 0.020 +ADW plan-1 H8 0.020 +ADW plan-1 N3 0.020 +ADW plan-1 N7 0.020 +ADW plan-1 N9 0.020 +ADW plan-2 C2 0.020 +ADW plan-2 C4 0.020 +ADW plan-2 C5 0.020 +ADW plan-2 C6 0.020 +ADW plan-2 H2 0.020 +ADW plan-2 N1 0.020 +ADW plan-2 N3 0.020 +ADW plan-2 N6 0.020 +ADW plan-2 N7 0.020 +ADW plan-2 N9 0.020 +ADW plan-3 C6 0.020 +ADW plan-3 HN61 0.020 +ADW plan-3 HN62 0.020 +ADW plan-3 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ADW ring-1 C4' NO +ADW ring-1 O4' NO +ADW ring-1 C3' NO +ADW ring-1 C2' NO +ADW ring-1 C1' NO +ADW ring-2 N9 YES +ADW ring-2 C8 YES +ADW ring-2 N7 YES +ADW ring-2 C5 YES +ADW ring-2 C4 YES +ADW ring-3 C5 YES +ADW ring-3 C6 YES +ADW ring-3 N1 YES +ADW ring-3 C2 YES +ADW ring-3 N3 YES +ADW ring-3 C4 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ADW acedrg 311 'dictionary generator' +ADW 'acedrg_database' 12 'data source' +ADW rdkit 2019.09.1 'Chemoinformatics tool' +ADW servalcat 0.4.93 'optimization tool' +ADW metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/AF3.cif b/a/AF3.cif index b772c1df9..14bc76265 100644 --- a/a/AF3.cif +++ b/a/AF3.cif @@ -7,33 +7,23 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -AF3 AF3 'ALUMINUM FLUORIDE ' NON-POLYMER 4 4 . +AF3 AF3 "ALUMINUM FLUORIDE" NON-POLYMER 3 0 . data_comp_AF3 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AF3 F3 F F 0.000 0.000 0.000 0.000 -AF3 AL AL AL 0.000 -1.476 -0.001 -0.861 -AF3 F1 F F 0.000 -2.960 0.000 -0.013 -AF3 F2 F F 0.000 -1.469 0.000 -2.571 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -AF3 F3 n/a AL START -AF3 AL F3 F2 . -AF3 F1 AL . . -AF3 F2 AL . END +AF3 AL AL AL AL 0.00 36.736 67.476 -13.511 +AF3 F1 F1 F F -1.00 34.847 67.357 -13.687 +AF3 F2 F2 F F -1.00 37.861 66.833 -14.901 +AF3 F3 F3 F F -1.00 37.498 68.239 -11.947 loop_ _chem_comp_bond.comp_id @@ -44,9 +34,20 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AF3 F1 AL single 1.800 0.020 1.800 0.020 -AF3 F2 AL single 1.800 0.020 1.800 0.020 -AF3 AL F3 single 1.800 0.020 1.800 0.020 +AF3 AL F1 SING 1.9 0.18 1.9 0.18 +AF3 AL F2 SING 1.9 0.18 1.9 0.18 +AF3 AL F3 SING 1.9 0.18 1.9 0.18 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AF3 acedrg 311 'dictionary generator' +AF3 'acedrg_database' 12 'data source' +AF3 rdkit 2019.09.1 'Chemoinformatics tool' +AF3 metalCoord 0.1.63 'metal coordination analysis' +AF3 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -55,21 +56,6 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AF3 F3 AL F1 120.000 3.000 -AF3 F3 AL F2 120.000 3.000 -AF3 F1 AL F2 120.000 3.000 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -AF3 chir_01 AL . . F3 cross3 F1 F2 . . . +AF3 F1 AL F2 120.0 5.0 +AF3 F1 AL F3 120.0 5.0 +AF3 F2 AL F3 120.0 5.0 diff --git a/a/AG1.cif b/a/AG1.cif index 455cfceb2..12f276119 100644 --- a/a/AG1.cif +++ b/a/AG1.cif @@ -7,74 +7,75 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -AG1 AG1 'RUTHENIUM PYRIDOCARBAZOLE ' NON-POLYMER 56 40 . +AG1 AG1 "RUTHENIUM PYRIDOCARBAZOLE" NON-POLYMER 55 39 . data_comp_AG1 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AG1 O11 O OC -0.500 -5.560 0.372 1.841 -AG1 C7 C C 0.000 -5.995 -0.119 0.776 -AG1 O8 O OC -0.500 -7.221 -0.328 0.638 -AG1 C6 C CH1 0.000 -5.043 -0.459 -0.342 -AG1 H6 H H 0.000 -5.510 -0.218 -1.307 -AG1 C10 C CH3 0.000 -4.712 -1.952 -0.294 -AG1 H103 H H 0.000 -4.042 -2.192 -1.079 -AG1 H102 H H 0.000 -4.263 -2.186 0.637 -AG1 H101 H H 0.000 -5.602 -2.516 -0.407 -AG1 N4 N NH1 0.000 -3.811 0.319 -0.187 -AG1 H4 H H 0.000 -3.534 0.651 0.726 -AG1 C3 C C 0.000 -3.047 0.592 -1.263 -AG1 O9 O O 0.000 -3.421 0.268 -2.371 -AG1 C14 C CT 0.000 -1.727 1.299 -1.090 -AG1 C15 C CR15 0.000 -0.885 1.156 -2.338 -AG1 H151 H H 0.000 -0.526 0.231 -2.772 -AG1 C16 C CR15 0.000 -0.670 2.382 -2.800 -AG1 H16 H H 0.000 -0.093 2.614 -3.686 -AG1 C17 C CR15 0.000 -1.322 3.377 -1.945 -AG1 H171 H H 0.000 -1.298 4.446 -2.116 -AG1 C18 C CR15 0.000 -1.946 2.787 -0.932 -AG1 H18 H H 0.000 -2.504 3.277 -0.144 -AG1 RU RU RU 0.000 -0.882 0.666 0.284 -AG1 C12 C CSP 0.000 -1.781 1.149 1.992 -AG1 O13 O O 1.000 -2.234 1.393 2.854 -AG1 N19 N NR5 0.000 1.008 1.168 0.280 -AG1 C22 C CR56 0.000 1.523 -0.108 0.175 -AG1 C23 C CR56 0.000 2.025 2.068 0.323 -AG1 C24 C CR16 0.000 2.061 3.458 0.422 -AG1 H24 H H 0.000 1.134 4.015 0.481 -AG1 C25 C CR16 0.000 3.262 4.130 0.445 -AG1 H25 H H 0.000 3.271 5.210 0.521 -AG1 N21 N NR6 1.000 -0.573 -1.262 0.134 -AG1 C40 C CR66 0.000 0.779 -1.266 0.104 -AG1 C38 C CR16 0.000 -1.279 -2.331 0.069 -AG1 H38 H H 0.000 -2.360 -2.263 0.097 -AG1 C37 C CR6 0.000 -0.663 -3.588 -0.038 -AG1 F5 F F 0.000 -1.417 -4.707 -0.105 -AG1 C36 C CR16 0.000 0.704 -3.680 -0.073 -AG1 H36 H H 0.000 1.188 -4.645 -0.154 -AG1 C34 C CR66 0.000 1.466 -2.506 -0.003 -AG1 C33 C CR56 0.000 2.879 -2.494 -0.034 -AG1 C32 C CR5 0.000 3.894 -3.559 -0.138 -AG1 O1 O O 0.000 3.664 -4.749 -0.222 -AG1 N20 N NR15 0.000 5.115 -2.998 -0.124 -AG1 H20 H H 0.000 6.008 -3.527 -0.185 -AG1 C31 C CR5 0.000 5.025 -1.660 -0.021 -AG1 O41 O O 0.000 5.960 -0.887 0.016 -AG1 C30 C CR56 0.000 3.596 -1.289 0.040 -AG1 C29 C CR56 0.000 2.911 -0.067 0.148 -AG1 C28 C CR56 0.000 3.250 1.362 0.247 -AG1 C27 C CR16 0.000 4.457 2.056 0.267 -AG1 H27 H H 0.000 5.393 1.515 0.200 -AG1 C26 C CR6 0.000 4.464 3.434 0.372 -AG1 O2 O OH1 0.000 5.644 4.108 0.398 -AG1 H2 H H 0.000 5.940 4.202 1.313 +AG1 RU RU RU RU 4.00 45.377 80.420 31.440 +AG1 C26 C26 C CR6 0 42.010 82.423 36.265 +AG1 C25 C25 C CR16 0 42.340 83.159 35.117 +AG1 C24 C24 C CR16 0 43.123 82.617 34.126 +AG1 C23 C23 C CR56 0 43.582 81.317 34.287 +AG1 C28 C28 C CR56 0 43.255 80.562 35.442 +AG1 C27 C27 C CR16 0 42.460 81.134 36.433 +AG1 C22 C22 C CR56 0 44.540 79.329 34.073 +AG1 C29 C29 C CR56 0 43.888 79.271 35.283 +AG1 C40 C40 C CR66 0 45.288 78.248 33.548 +AG1 C34 C34 C CR66 0 45.388 77.053 34.271 +AG1 C33 C33 C CR56 0 44.715 76.982 35.532 +AG1 C30 C30 C CR56 0 43.977 78.082 36.022 +AG1 C31 C31 C CR5 0 43.414 77.675 37.339 +AG1 C38 C38 C CR16 0 46.592 77.421 31.836 +AG1 C37 C37 C CR6 0 46.740 76.196 32.496 +AG1 C36 C36 C CR16 0 46.145 76.011 33.702 +AG1 C32 C32 C CR5 0 44.612 75.892 36.539 +AG1 F5 F5 F F 0 47.471 75.223 31.920 +AG1 N21 N21 N NRD6 1 45.886 78.420 32.339 +AG1 N19 N19 N NRD5 -1 44.385 80.532 33.441 +AG1 N20 N20 N NR15 0 43.827 76.377 37.573 +AG1 O2 O2 O OH1 0 41.231 82.936 37.272 +AG1 O1 O1 O O 0 45.098 74.775 36.513 +AG1 O41 O41 O O 0 42.716 78.316 38.106 +AG1 C12 C12 C C -2 43.831 79.752 30.673 +AG1 O13 O13 O O 0 42.811 79.312 30.170 +AG1 C18 C18 C CR15 0 46.650 82.169 31.614 +AG1 C14 C14 C CR5 -1 45.812 82.339 30.506 +AG1 C15 C15 C CR15 0 46.107 81.308 29.596 +AG1 C16 C16 C CR15 0 47.128 80.512 30.142 +AG1 C17 C17 C CR15 0 47.465 81.052 31.394 +AG1 C3 C3 C C 0 44.811 83.428 30.389 +AG1 C10 C10 C CH3 0 42.423 84.384 27.648 +AG1 C6 C6 C CH1 0 42.997 84.472 29.062 +AG1 C7 C7 C C 0 41.827 84.463 30.067 +AG1 N4 N4 N NH1 0 43.963 83.407 29.333 +AG1 O9 O9 O O 0 44.790 84.305 31.259 +AG1 O8 O8 O OC -1 41.371 83.357 30.443 +AG1 O11 O11 O O 0 41.405 85.580 30.444 +AG1 H25 H25 H H 0 42.019 84.043 35.024 +AG1 H24 H24 H H 0 43.342 83.114 33.358 +AG1 H27 H27 H H 0 42.237 80.647 37.200 +AG1 H38 H38 H H 0 47.007 77.542 30.998 +AG1 H36 H36 H H 0 46.235 75.203 34.153 +AG1 H20 H20 H H 0 43.621 75.908 38.291 +AG1 H2 H2 H H 0 40.993 83.741 37.088 +AG1 H18 H18 H H 0 46.664 82.724 32.377 +AG1 H151 H151 H H 0 45.693 81.176 28.760 +AG1 H16 H16 H H 0 47.517 79.755 29.740 +AG1 H171 H171 H H 0 48.118 80.717 31.983 +AG1 H101 H101 H H 0 41.788 85.107 27.508 +AG1 H102 H102 H H 0 41.971 83.531 27.533 +AG1 H103 H103 H H 0 43.143 84.458 26.999 +AG1 H6 H6 H H 0 43.472 85.355 29.160 +AG1 H4 H4 H H 0 43.973 82.716 28.802 loop_ _chem_comp_tree.comp_id @@ -82,141 +83,206 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -AG1 O11 n/a C7 START -AG1 C7 O11 C6 . -AG1 O8 C7 . . -AG1 C6 C7 N4 . -AG1 H6 C6 . . -AG1 C10 C6 H101 . -AG1 H103 C10 . . -AG1 H102 C10 . . -AG1 H101 C10 . . -AG1 N4 C6 C3 . -AG1 H4 N4 . . -AG1 C3 N4 C14 . -AG1 O9 C3 . . -AG1 C14 C3 RU . -AG1 C15 C14 C16 . -AG1 H151 C15 . . -AG1 C16 C15 C17 . -AG1 H16 C16 . . -AG1 C17 C16 C18 . -AG1 H171 C17 . . -AG1 C18 C17 H18 . -AG1 H18 C18 . . -AG1 RU C14 N21 . -AG1 C12 RU O13 . -AG1 O13 C12 . . -AG1 N19 RU C23 . -AG1 C22 N19 . . -AG1 C23 N19 C24 . -AG1 C24 C23 C25 . -AG1 H24 C24 . . -AG1 C25 C24 H25 . -AG1 H25 C25 . . -AG1 N21 RU C38 . -AG1 C40 N21 . . -AG1 C38 N21 C37 . -AG1 H38 C38 . . -AG1 C37 C38 C36 . -AG1 F5 C37 . . -AG1 C36 C37 C34 . -AG1 H36 C36 . . -AG1 C34 C36 C33 . -AG1 C33 C34 C32 . -AG1 C32 C33 N20 . -AG1 O1 C32 . . -AG1 N20 C32 C31 . -AG1 H20 N20 . . -AG1 C31 N20 C30 . -AG1 O41 C31 . . -AG1 C30 C31 C29 . -AG1 C29 C30 C28 . -AG1 C28 C29 C27 . -AG1 C27 C28 C26 . -AG1 H27 C27 . . -AG1 C26 C27 O2 . -AG1 O2 C26 H2 . -AG1 H2 O2 . END -AG1 C26 C25 . ADD -AG1 C23 C28 . ADD -AG1 C22 C29 . ADD -AG1 C22 C40 . ADD -AG1 C40 C34 . ADD -AG1 C33 C30 . ADD -AG1 C18 C14 . ADD +AG1 O11 n/a C7 START +AG1 C7 O11 C6 . +AG1 O8 C7 . . +AG1 C6 C7 N4 . +AG1 H6 C6 . . +AG1 C10 C6 H101 . +AG1 H103 C10 . . +AG1 H102 C10 . . +AG1 H101 C10 . . +AG1 N4 C6 C3 . +AG1 H4 N4 . . +AG1 C3 N4 C14 . +AG1 O9 C3 . . +AG1 C14 C3 RU . +AG1 C15 C14 C16 . +AG1 H151 C15 . . +AG1 C16 C15 C17 . +AG1 H16 C16 . . +AG1 C17 C16 C18 . +AG1 H171 C17 . . +AG1 C18 C17 H18 . +AG1 H18 C18 . . +AG1 RU C14 N21 . +AG1 C12 RU O13 . +AG1 O13 C12 . . +AG1 N19 RU C23 . +AG1 C22 N19 . . +AG1 C23 N19 C24 . +AG1 C24 C23 C25 . +AG1 H24 C24 . . +AG1 C25 C24 H25 . +AG1 H25 C25 . . +AG1 N21 RU C38 . +AG1 C40 N21 . . +AG1 C38 N21 C37 . +AG1 H38 C38 . . +AG1 C37 C38 C36 . +AG1 F5 C37 . . +AG1 C36 C37 C34 . +AG1 H36 C36 . . +AG1 C34 C36 C33 . +AG1 C33 C34 C32 . +AG1 C32 C33 N20 . +AG1 O1 C32 . . +AG1 N20 C32 C31 . +AG1 H20 N20 . . +AG1 C31 N20 C30 . +AG1 O41 C31 . . +AG1 C30 C31 C29 . +AG1 C29 C30 C28 . +AG1 C28 C29 C27 . +AG1 C27 C28 C26 . +AG1 H27 C27 . . +AG1 C26 C27 O2 . +AG1 O2 C26 H2 . +AG1 H2 O2 . END +AG1 C26 C25 . ADD +AG1 C23 C28 . ADD +AG1 C22 C29 . ADD +AG1 C22 C40 . ADD +AG1 C40 C34 . ADD +AG1 C33 C30 . ADD +AG1 C18 C14 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AG1 C26 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(OH){1|H<1>,2|C<3>} +AG1 C25 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} +AG1 C24 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|O<2>,3|C<3>} +AG1 C23 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +AG1 C28 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|H<1>,1|O<2>,4|C<3>} +AG1 C27 C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]O)(H){1|H<1>,1|N<2>,3|C<3>} +AG1 C22 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[6a,6a]C[6a,6a]N[6a])(N[5a]C[5a,6a]){6|C<3>} +AG1 C29 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]N[5a])(C[5,6a]C[5,6a]C[5]){1|H<1>,1|N<2>,1|N<3>,1|O<1>,4|C<3>} +AG1 C40 C[6a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[5,6a]C[6a])(N[6a]C[6a]){2|H<1>,5|C<3>} +AG1 C34 C[6a,6a](C[6a,6a]C[5a,6a]N[6a])(C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H){1|F<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>} +AG1 C33 C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5a,6a]C[5])(C[5]N[5]O){1|N<2>,1|O<1>,2|H<1>,3|C<3>} +AG1 C30 C[5,6a](C[5,6a]C[6a,6a]C[5])(C[5a,6a]C[5a,6a]2)(C[5]N[5]O){1|H<1>,1|N<2>,1|O<1>,4|C<3>} +AG1 C31 C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +AG1 C38 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]F)(H){1|H<1>,2|C<3>} +AG1 C37 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(F){2|C<3>} +AG1 C36 C[6a](C[6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]F)(H){1|H<1>,1|N<2>,3|C<3>} +AG1 C32 C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +AG1 F5 F(C[6a]C[6a]2) +AG1 N21 N[6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H){1|F<1>,1|N<2>,3|C<3>} +AG1 N19 N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<2>,4|C<3>} +AG1 N20 N[5](C[5]C[5,6a]O)2(H){2|C<3>} +AG1 O2 O(C[6a]C[6a]2)(H) +AG1 O1 O(C[5]C[5,6a]N[5]) +AG1 O41 O(C[5]C[5,6a]N[5]) +AG1 C12 C(O) +AG1 O13 O(C) +AG1 C18 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +AG1 C14 C[5a](C[5a]C[5a]H)2(CNO){2|H<1>} +AG1 C15 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +AG1 C16 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +AG1 C17 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +AG1 C3 C(C[5a]C[5a]2)(NCH)(O) +AG1 C10 C(CCHN)(H)3 +AG1 C6 C(CH3)(COO)(NCH)(H) +AG1 C7 C(CCHN)(O)2 +AG1 N4 N(CC[5a]O)(CCCH)(H) +AG1 O9 O(CC[5a]N) +AG1 O8 O(CCO) +AG1 O11 O(CCO) +AG1 H25 H(C[6a]C[6a]2) +AG1 H24 H(C[6a]C[5a,6a]C[6a]) +AG1 H27 H(C[6a]C[5a,6a]C[6a]) +AG1 H38 H(C[6a]C[6a]N[6a]) +AG1 H36 H(C[6a]C[6a,6a]C[6a]) +AG1 H20 H(N[5]C[5]2) +AG1 H2 H(OC[6a]) +AG1 H18 H(C[5a]C[5a]2) +AG1 H151 H(C[5a]C[5a]2) +AG1 H16 H(C[5a]C[5a]2) +AG1 H171 H(C[5a]C[5a]2) +AG1 H101 H(CCHH) +AG1 H102 H(CCHH) +AG1 H103 H(CCHH) +AG1 H6 H(CCCN) +AG1 H4 H(NCC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AG1 O41 C31 double 1.285 0.020 1.285 0.020 -AG1 C30 C31 single 1.490 0.020 1.490 0.020 -AG1 C31 N20 single 1.340 0.020 1.340 0.020 -AG1 C29 C30 single 1.490 0.020 1.490 0.020 -AG1 C33 C30 double 1.490 0.020 1.490 0.020 -AG1 C28 C29 single 1.490 0.020 1.490 0.020 -AG1 C22 C29 double 1.490 0.020 1.490 0.020 -AG1 C23 C28 single 1.490 0.020 1.490 0.020 -AG1 C27 C28 double 1.390 0.020 1.390 0.020 -AG1 C24 C23 double 1.390 0.020 1.390 0.020 -AG1 C23 N19 single 1.337 0.020 1.337 0.020 -AG1 C26 C27 single 1.390 0.020 1.390 0.020 -AG1 C26 C25 double 1.390 0.020 1.390 0.020 -AG1 O2 C26 single 1.362 0.020 1.362 0.020 -AG1 C25 C24 single 1.390 0.020 1.390 0.020 -AG1 C32 C33 single 1.490 0.020 1.490 0.020 -AG1 C33 C34 single 1.390 0.020 1.390 0.020 -AG1 N20 C32 single 1.340 0.020 1.340 0.020 -AG1 O1 C32 double 1.285 0.020 1.285 0.020 -AG1 C40 C34 double 1.490 0.020 1.490 0.020 -AG1 C34 C36 single 1.390 0.020 1.390 0.020 -AG1 C22 C40 single 1.390 0.020 1.390 0.020 -AG1 C40 N21 single 1.410 0.020 1.410 0.020 -AG1 C22 N19 single 1.337 0.020 1.337 0.020 -AG1 N19 RU single 1.956 0.020 1.956 0.020 -AG1 C38 N21 double 1.337 0.020 1.337 0.020 -AG1 N21 RU single 1.958 0.020 1.958 0.020 -AG1 C37 C38 single 1.390 0.020 1.390 0.020 -AG1 C36 C37 double 1.390 0.020 1.390 0.020 -AG1 F5 C37 single 1.345 0.020 1.345 0.020 -AG1 C12 RU single 1.990 0.020 1.990 0.020 -AG1 RU C14 single 1.733 0.020 1.733 0.020 -AG1 C16 C15 double 1.380 0.020 1.380 0.020 -AG1 C15 C14 single 1.507 0.020 1.507 0.020 -AG1 C17 C16 single 1.380 0.020 1.380 0.020 -AG1 C18 C17 double 1.380 0.020 1.380 0.020 -AG1 C18 C14 single 1.507 0.020 1.507 0.020 -AG1 O13 C12 triple 1.130 0.020 1.130 0.020 -AG1 C14 C3 single 1.507 0.020 1.507 0.020 -AG1 O9 C3 double 1.220 0.020 1.220 0.020 -AG1 C3 N4 single 1.330 0.020 1.330 0.020 -AG1 N4 C6 single 1.450 0.020 1.450 0.020 -AG1 C10 C6 single 1.524 0.020 1.524 0.020 -AG1 C6 C7 single 1.500 0.020 1.500 0.020 -AG1 O8 C7 deloc 1.250 0.020 1.250 0.020 -AG1 C7 O11 deloc 1.250 0.020 1.250 0.020 -AG1 H20 N20 single 1.016 0.010 0.899 0.007 -AG1 H27 C27 single 1.082 0.013 0.975 0.010 -AG1 H24 C24 single 1.082 0.013 0.975 0.010 -AG1 H25 C25 single 1.082 0.013 0.975 0.010 -AG1 H2 O2 single 0.970 0.012 0.839 0.014 -AG1 H36 C36 single 1.082 0.013 0.975 0.010 -AG1 H38 C38 single 1.082 0.013 0.975 0.010 -AG1 H151 C15 single 1.082 0.013 0.975 0.010 -AG1 H16 C16 single 1.082 0.013 0.975 0.010 -AG1 H171 C17 single 1.082 0.013 0.975 0.010 -AG1 H18 C18 single 1.082 0.013 0.975 0.010 -AG1 H4 N4 single 1.016 0.010 0.899 0.007 -AG1 H6 C6 single 1.089 0.010 0.989 0.005 -AG1 H101 C10 single 1.089 0.010 0.989 0.005 -AG1 H102 C10 single 1.089 0.010 0.989 0.005 -AG1 H103 C10 single 1.089 0.010 0.989 0.005 +AG1 N19 RU SINGLE n 2.1 0.08 2.1 0.08 +AG1 N21 RU SINGLE n 2.09 0.09 2.09 0.09 +AG1 RU C12 SINGLE n 1.85 0.02 1.85 0.02 +AG1 RU C14 SINGLE n 2.18 0.03 2.18 0.03 +AG1 RU C15 SINGLE n 2.18 0.02 2.18 0.02 +AG1 RU C16 SINGLE n 2.19 0.04 2.19 0.04 +AG1 RU C17 SINGLE n 2.18 0.03 2.18 0.03 +AG1 RU C18 SINGLE n 2.17 0.02 2.17 0.02 +AG1 C31 O41 DOUBLE n 1.220 0.0100 1.220 0.0100 +AG1 C30 C31 SINGLE n 1.483 0.0172 1.483 0.0172 +AG1 C31 N20 SINGLE n 1.382 0.0147 1.382 0.0147 +AG1 C29 C30 DOUBLE y 1.398 0.0100 1.398 0.0100 +AG1 C33 C30 SINGLE y 1.401 0.0200 1.401 0.0200 +AG1 C28 C29 SINGLE y 1.443 0.0100 1.443 0.0100 +AG1 C22 C29 SINGLE y 1.376 0.0100 1.376 0.0100 +AG1 C23 C28 DOUBLE y 1.416 0.0120 1.416 0.0120 +AG1 C28 C27 SINGLE y 1.389 0.0200 1.389 0.0200 +AG1 C24 C23 SINGLE y 1.388 0.0100 1.388 0.0100 +AG1 C23 N19 SINGLE y 1.409 0.0187 1.409 0.0187 +AG1 C26 C27 DOUBLE y 1.376 0.0157 1.376 0.0157 +AG1 C26 C25 SINGLE y 1.401 0.0100 1.401 0.0100 +AG1 C26 O2 SINGLE n 1.369 0.0100 1.369 0.0100 +AG1 C25 C24 DOUBLE y 1.375 0.0100 1.375 0.0100 +AG1 C33 C32 SINGLE n 1.486 0.0129 1.486 0.0129 +AG1 C34 C33 DOUBLE y 1.426 0.0181 1.426 0.0181 +AG1 C32 N20 SINGLE n 1.386 0.0106 1.386 0.0106 +AG1 C32 O1 DOUBLE n 1.219 0.0100 1.219 0.0100 +AG1 C40 C34 SINGLE y 1.406 0.0111 1.406 0.0111 +AG1 C34 C36 SINGLE y 1.410 0.0100 1.410 0.0100 +AG1 C22 C40 DOUBLE y 1.426 0.0134 1.426 0.0134 +AG1 C40 N21 SINGLE y 1.360 0.0100 1.360 0.0100 +AG1 C22 N19 SINGLE y 1.371 0.0100 1.371 0.0100 +AG1 C38 N21 DOUBLE y 1.320 0.0108 1.320 0.0108 +AG1 C38 C37 SINGLE y 1.397 0.0135 1.397 0.0135 +AG1 C37 C36 DOUBLE y 1.357 0.0100 1.357 0.0100 +AG1 C37 F5 SINGLE n 1.347 0.0112 1.347 0.0112 +AG1 C15 C16 DOUBLE y 1.404 0.0200 1.404 0.0200 +AG1 C14 C15 SINGLE y 1.391 0.0160 1.391 0.0160 +AG1 C16 C17 SINGLE y 1.411 0.0182 1.411 0.0182 +AG1 C18 C17 DOUBLE y 1.404 0.0200 1.404 0.0200 +AG1 C18 C14 SINGLE y 1.391 0.0160 1.391 0.0160 +AG1 C12 O13 DOUBLE n 1.220 0.0200 1.220 0.0200 +AG1 C14 C3 SINGLE n 1.474 0.0126 1.474 0.0126 +AG1 C3 O9 DOUBLE n 1.232 0.0107 1.232 0.0107 +AG1 C3 N4 SINGLE n 1.344 0.0109 1.344 0.0109 +AG1 C6 N4 SINGLE n 1.452 0.0126 1.452 0.0126 +AG1 C10 C6 SINGLE n 1.523 0.0142 1.523 0.0142 +AG1 C6 C7 SINGLE n 1.539 0.0100 1.539 0.0100 +AG1 C7 O8 SINGLE n 1.252 0.0173 1.252 0.0173 +AG1 C7 O11 DOUBLE n 1.252 0.0173 1.252 0.0173 +AG1 C25 H25 SINGLE n 1.085 0.0150 0.945 0.0140 +AG1 C24 H24 SINGLE n 1.085 0.0150 0.941 0.0169 +AG1 C27 H27 SINGLE n 1.085 0.0150 0.939 0.0173 +AG1 C38 H38 SINGLE n 1.085 0.0150 0.943 0.0200 +AG1 C36 H36 SINGLE n 1.085 0.0150 0.930 0.0100 +AG1 N20 H20 SINGLE n 1.013 0.0120 0.881 0.0200 +AG1 O2 H2 SINGLE n 0.966 0.0059 0.858 0.0200 +AG1 C18 H18 SINGLE n 1.085 0.0150 0.943 0.0157 +AG1 C15 H151 SINGLE n 1.085 0.0150 0.943 0.0157 +AG1 C16 H16 SINGLE n 1.085 0.0150 0.941 0.0156 +AG1 C17 H171 SINGLE n 1.085 0.0150 0.941 0.0156 +AG1 C10 H101 SINGLE n 1.092 0.0100 0.972 0.0164 +AG1 C10 H102 SINGLE n 1.092 0.0100 0.972 0.0164 +AG1 C10 H103 SINGLE n 1.092 0.0100 0.972 0.0164 +AG1 C6 H6 SINGLE n 1.092 0.0100 1.007 0.0200 +AG1 N4 H4 SINGLE n 1.013 0.0120 0.872 0.0100 loop_ _chem_comp_angle.comp_id @@ -225,113 +291,132 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AG1 O11 C7 O8 123.000 3.000 -AG1 O11 C7 C6 118.500 3.000 -AG1 O8 C7 C6 118.500 3.000 -AG1 C7 C6 H6 108.810 3.000 -AG1 C7 C6 C10 109.470 3.000 -AG1 C7 C6 N4 111.600 3.000 -AG1 H6 C6 C10 108.340 3.000 -AG1 H6 C6 N4 108.550 3.000 -AG1 C10 C6 N4 110.000 3.000 -AG1 C6 C10 H103 109.470 3.000 -AG1 C6 C10 H102 109.470 3.000 -AG1 C6 C10 H101 109.470 3.000 -AG1 H103 C10 H102 109.470 3.000 -AG1 H103 C10 H101 109.470 3.000 -AG1 H102 C10 H101 109.470 3.000 -AG1 C6 N4 H4 118.500 3.000 -AG1 C6 N4 C3 121.500 3.000 -AG1 H4 N4 C3 120.000 3.000 -AG1 N4 C3 O9 123.000 3.000 -AG1 N4 C3 C14 116.500 3.000 -AG1 O9 C3 C14 120.500 3.000 -AG1 C3 C14 C15 109.500 3.000 -AG1 C3 C14 RU 109.500 3.000 -AG1 C3 C14 C18 109.500 3.000 -AG1 C15 C14 RU 109.500 3.000 -AG1 C15 C14 C18 109.500 3.000 -AG1 RU C14 C18 109.500 3.000 -AG1 C14 C15 H151 108.000 3.000 -AG1 C14 C15 C16 108.000 3.000 -AG1 H151 C15 C16 126.000 3.000 -AG1 C15 C16 H16 126.000 3.000 -AG1 C15 C16 C17 108.000 3.000 -AG1 H16 C16 C17 126.000 3.000 -AG1 C16 C17 H171 126.000 3.000 -AG1 C16 C17 C18 108.000 3.000 -AG1 H171 C17 C18 126.000 3.000 -AG1 C17 C18 H18 126.000 3.000 -AG1 C17 C18 C14 108.000 3.000 -AG1 H18 C18 C14 108.000 3.000 -AG1 C14 RU N19 112.081 3.000 -AG1 C14 RU C12 111.819 3.000 -AG1 C14 RU N21 112.077 3.000 -AG1 N19 RU C12 112.094 3.000 -AG1 N19 RU N21 95.743 3.000 -AG1 C12 RU N21 112.088 3.000 -AG1 RU N19 C22 108.000 3.000 -AG1 RU N19 C23 108.000 3.000 -AG1 C22 N19 C23 108.000 3.000 -AG1 N19 C22 C29 108.000 3.000 -AG1 N19 C22 C40 120.000 3.000 -AG1 C29 C22 C40 120.000 3.000 -AG1 N19 C23 C24 132.000 3.000 -AG1 N19 C23 C28 108.000 3.000 -AG1 C24 C23 C28 120.000 3.000 -AG1 C23 C24 H24 120.000 3.000 -AG1 C23 C24 C25 120.000 3.000 -AG1 H24 C24 C25 120.000 3.000 -AG1 C24 C25 H25 120.000 3.000 -AG1 C24 C25 C26 120.000 3.000 -AG1 H25 C25 C26 120.000 3.000 -AG1 RU C12 O13 180.000 3.000 -AG1 RU N21 C40 120.000 3.000 -AG1 RU N21 C38 120.000 3.000 -AG1 C40 N21 C38 120.000 3.000 -AG1 N21 C40 C22 120.000 3.000 -AG1 N21 C40 C34 120.000 3.000 -AG1 C22 C40 C34 120.000 3.000 -AG1 N21 C38 H38 120.000 3.000 -AG1 N21 C38 C37 120.000 3.000 -AG1 H38 C38 C37 120.000 3.000 -AG1 C38 C37 F5 120.000 3.000 -AG1 C38 C37 C36 120.000 3.000 -AG1 F5 C37 C36 120.000 3.000 -AG1 C37 C36 H36 120.000 3.000 -AG1 C37 C36 C34 120.000 3.000 -AG1 H36 C36 C34 120.000 3.000 -AG1 C36 C34 C33 120.000 3.000 -AG1 C36 C34 C40 120.000 3.000 -AG1 C33 C34 C40 120.000 3.000 -AG1 C34 C33 C32 120.000 3.000 -AG1 C34 C33 C30 120.000 3.000 -AG1 C32 C33 C30 108.000 3.000 -AG1 C33 C32 O1 108.000 3.000 -AG1 C33 C32 N20 108.000 3.000 -AG1 O1 C32 N20 108.000 3.000 -AG1 C32 N20 H20 126.000 3.000 -AG1 C32 N20 C31 108.000 3.000 -AG1 H20 N20 C31 126.000 3.000 -AG1 N20 C31 O41 108.000 3.000 -AG1 N20 C31 C30 108.000 3.000 -AG1 O41 C31 C30 108.000 3.000 -AG1 C31 C30 C29 108.000 3.000 -AG1 C31 C30 C33 108.000 3.000 -AG1 C29 C30 C33 120.000 3.000 -AG1 C30 C29 C28 120.000 3.000 -AG1 C30 C29 C22 120.000 3.000 -AG1 C28 C29 C22 120.000 3.000 -AG1 C29 C28 C27 120.000 3.000 -AG1 C29 C28 C23 120.000 3.000 -AG1 C27 C28 C23 120.000 3.000 -AG1 C28 C27 H27 120.000 3.000 -AG1 C28 C27 C26 120.000 3.000 -AG1 H27 C27 C26 120.000 3.000 -AG1 C27 C26 O2 120.000 3.000 -AG1 C27 C26 C25 120.000 3.000 -AG1 O2 C26 C25 120.000 3.000 -AG1 C26 O2 H2 109.470 3.000 +AG1 RU N19 C23 127.0355 5.0 +AG1 RU N19 C22 127.0355 5.0 +AG1 RU N21 C40 121.2860 5.0 +AG1 RU N21 C38 121.2860 5.0 +AG1 RU C12 O13 180.00 5.0 +AG1 C27 C26 C25 122.037 3.00 +AG1 C27 C26 O2 119.143 3.00 +AG1 C25 C26 O2 118.820 3.00 +AG1 C26 C25 C24 121.096 1.50 +AG1 C26 C25 H25 119.339 1.50 +AG1 C24 C25 H25 119.565 1.50 +AG1 C23 C24 C25 118.215 1.50 +AG1 C23 C24 H24 120.888 1.50 +AG1 C25 C24 H24 120.897 1.50 +AG1 C28 C23 C24 120.476 1.50 +AG1 C28 C23 N19 109.982 3.00 +AG1 C24 C23 N19 129.542 1.53 +AG1 C29 C28 C23 107.621 3.00 +AG1 C29 C28 C27 132.804 1.94 +AG1 C23 C28 C27 119.574 1.50 +AG1 C28 C27 C26 118.602 1.50 +AG1 C28 C27 H27 120.366 1.50 +AG1 C26 C27 H27 121.031 1.50 +AG1 C29 C22 C40 121.638 1.50 +AG1 C29 C22 N19 108.793 2.03 +AG1 C40 C22 N19 129.570 3.00 +AG1 C30 C29 C28 132.204 3.00 +AG1 C30 C29 C22 120.121 3.00 +AG1 C28 C29 C22 107.675 3.00 +AG1 C34 C40 C22 119.410 1.96 +AG1 C34 C40 N21 121.287 1.50 +AG1 C22 C40 N21 119.303 1.59 +AG1 C33 C34 C40 117.689 1.50 +AG1 C33 C34 C36 123.076 1.50 +AG1 C40 C34 C36 119.235 2.14 +AG1 C30 C33 C32 107.887 2.09 +AG1 C30 C33 C34 120.697 3.00 +AG1 C32 C33 C34 131.416 1.50 +AG1 C31 C30 C29 131.668 1.50 +AG1 C31 C30 C33 107.887 2.09 +AG1 C29 C30 C33 120.445 1.92 +AG1 O41 C31 C30 128.332 1.50 +AG1 O41 C31 N20 125.320 2.97 +AG1 C30 C31 N20 106.348 1.50 +AG1 N21 C38 C37 122.067 1.50 +AG1 N21 C38 H38 118.703 1.50 +AG1 C37 C38 H38 119.230 1.50 +AG1 C38 C37 C36 119.563 1.50 +AG1 C38 C37 F5 119.174 1.50 +AG1 C36 C37 F5 121.263 1.50 +AG1 C34 C36 C37 120.420 1.50 +AG1 C34 C36 H36 119.400 1.50 +AG1 C37 C36 H36 120.180 1.50 +AG1 C33 C32 N20 106.743 1.50 +AG1 C33 C32 O1 128.654 1.50 +AG1 N20 C32 O1 124.604 1.50 +AG1 C40 N21 C38 117.428 1.50 +AG1 C23 N19 C22 105.929 1.50 +AG1 C31 N20 C32 111.136 1.50 +AG1 C31 N20 H20 124.685 1.50 +AG1 C32 N20 H20 124.179 3.00 +AG1 C26 O2 H2 109.369 1.50 +AG1 C17 C18 C14 108.153 1.50 +AG1 C17 C18 H18 126.343 2.30 +AG1 C14 C18 H18 125.505 3.00 +AG1 C15 C14 C18 107.682 2.33 +AG1 C15 C14 C3 126.159 3.00 +AG1 C18 C14 C3 126.159 3.00 +AG1 C16 C15 C14 108.153 1.50 +AG1 C16 C15 H151 126.343 2.30 +AG1 C14 C15 H151 125.505 3.00 +AG1 C15 C16 C17 108.006 1.50 +AG1 C15 C16 H16 125.997 2.30 +AG1 C17 C16 H16 125.997 2.30 +AG1 C16 C17 C18 108.006 1.50 +AG1 C16 C17 H171 125.997 2.30 +AG1 C18 C17 H171 125.997 2.30 +AG1 C14 C3 O9 121.129 3.00 +AG1 C14 C3 N4 116.429 1.53 +AG1 O9 C3 N4 122.442 1.90 +AG1 C6 C10 H101 109.599 1.50 +AG1 C6 C10 H102 109.599 1.50 +AG1 C6 C10 H103 109.599 1.50 +AG1 H101 C10 H102 109.365 1.60 +AG1 H101 C10 H103 109.365 1.60 +AG1 H102 C10 H103 109.365 1.60 +AG1 N4 C6 C10 110.699 1.97 +AG1 N4 C6 C7 110.189 3.00 +AG1 N4 C6 H6 107.868 3.00 +AG1 C10 C6 C7 108.743 1.73 +AG1 C10 C6 H6 108.672 2.36 +AG1 C7 C6 H6 107.353 1.50 +AG1 C6 C7 O8 117.360 3.00 +AG1 C6 C7 O11 117.360 3.00 +AG1 O8 C7 O11 125.281 1.50 +AG1 C3 N4 C6 120.884 2.17 +AG1 C3 N4 H4 118.765 1.96 +AG1 C6 N4 H4 120.351 3.00 +AG1 C16 RU C15 37.88 0.78 +AG1 C16 RU N21 100.35 6.19 +AG1 C16 RU N19 148.86 12.25 +AG1 C16 RU C12 119.19 13.51 +AG1 C16 RU C17 37.47 1.16 +AG1 C16 RU C18 62.69 1.61 +AG1 C16 RU C14 63.49 1.22 +AG1 C15 RU N21 130.24 13.93 +AG1 C15 RU N19 143.95 9.53 +AG1 C15 RU C12 96.35 6.59 +AG1 C15 RU C17 62.74 1.35 +AG1 C15 RU C18 62.93 1.22 +AG1 C15 RU C14 38.09 0.63 +AG1 N21 RU N19 83.06 7.42 +AG1 N21 RU C12 91.08 5.4 +AG1 N21 RU C17 100.06 8.09 +AG1 N21 RU C18 128.55 13.69 +AG1 N21 RU C14 153.71 5.59 +AG1 N19 RU C12 90.46 5.7 +AG1 N19 RU C17 113.96 10.48 +AG1 N19 RU C18 95.41 3.18 +AG1 N19 RU C14 109.65 11.28 +AG1 C12 RU C17 150.37 6.25 +AG1 C12 RU C18 139.93 14.02 +AG1 C12 RU C14 106.13 8.75 +AG1 C17 RU C18 37.05 1.26 +AG1 C17 RU C14 62.8 1.6 +AG1 C18 RU C14 37.73 0.94 loop_ _chem_comp_tor.comp_id @@ -343,45 +428,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -AG1 var_1 O11 C7 C6 N4 -21.909 20.000 3 -AG1 var_2 C7 C6 C10 H101 60.084 20.000 3 -AG1 var_3 C7 C6 N4 C3 -154.679 20.000 3 -AG1 CONST_1 C6 N4 C3 C14 180.000 0.000 0 -AG1 var_4 N4 C3 C14 RU 41.975 20.000 1 -AG1 CONST_2 C3 C14 C15 C16 0.000 0.000 0 -AG1 CONST_3 C14 C15 C16 C17 -0.254 0.000 0 -AG1 CONST_4 C15 C16 C17 C18 0.411 0.000 0 -AG1 CONST_5 C16 C17 C18 C14 -0.360 0.000 0 -AG1 CONST_6 C17 C18 C14 C3 0.000 0.000 0 -AG1 var_5 C3 C14 RU N21 57.839 20.000 1 -AG1 var_6 C14 RU N19 C23 63.202 20.000 1 -AG1 CONST_7 RU N19 C22 C29 180.000 0.000 0 -AG1 CONST_8 N19 C22 C29 C30 180.000 0.000 0 -AG1 CONST_9 N19 C22 C40 N21 -0.130 0.000 0 -AG1 CONST_10 RU N19 C23 C24 0.000 0.000 0 -AG1 CONST_11 N19 C23 C28 C29 0.000 0.000 0 -AG1 CONST_12 N19 C23 C24 C25 180.000 0.000 0 -AG1 CONST_13 C23 C24 C25 C26 0.000 0.000 0 -AG1 var_7 C14 RU C12 O13 -123.317 20.000 1 -AG1 var_8 C14 RU N21 C38 -63.287 20.000 1 -AG1 CONST_14 RU N21 C40 C22 0.000 0.000 0 -AG1 CONST_15 N21 C40 C34 C36 -0.013 0.000 0 -AG1 CONST_16 RU N21 C38 C37 180.000 0.000 0 -AG1 CONST_17 N21 C38 C37 C36 0.000 0.000 0 -AG1 CONST_18 C38 C37 C36 C34 0.000 0.000 0 -AG1 CONST_19 C37 C36 C34 C33 180.000 0.000 0 -AG1 CONST_20 C36 C34 C33 C32 0.106 0.000 0 -AG1 CONST_21 C34 C33 C30 C31 180.000 0.000 0 -AG1 CONST_22 C34 C33 C32 N20 180.000 0.000 0 -AG1 CONST_23 C33 C32 N20 C31 0.000 0.000 0 -AG1 CONST_24 C32 N20 C31 C30 0.000 0.000 0 -AG1 CONST_25 N20 C31 C30 C29 180.000 0.000 0 -AG1 CONST_26 C31 C30 C29 C28 0.000 0.000 0 -AG1 CONST_27 C30 C29 C28 C27 0.000 0.000 0 -AG1 CONST_28 C29 C28 C27 C26 180.000 0.000 0 -AG1 CONST_29 C28 C27 C26 O2 180.000 0.000 0 -AG1 CONST_30 C27 C26 C25 C24 0.000 0.000 0 -AG1 var_9 C27 C26 O2 H2 -90.316 20.000 1 +AG1 const_0 C24 C25 C26 O2 180.000 0.0 1 +AG1 sp2_sp2_1 C27 C26 O2 H2 180.000 5.0 2 +AG1 const_1 O2 C26 C27 C28 180.000 0.0 1 +AG1 const_2 C31 C30 C33 C32 0.000 0.0 1 +AG1 sp2_sp2_2 O1 C32 C33 C30 180.000 5.0 1 +AG1 sp2_sp2_3 C29 C30 C31 O41 0.000 5.0 1 +AG1 sp2_sp2_4 O41 C31 N20 C32 180.000 5.0 1 +AG1 const_3 F5 C37 C38 N21 180.000 0.0 1 +AG1 const_4 C37 C38 N21 C40 0.000 0.0 1 +AG1 const_5 C34 C36 C37 F5 180.000 0.0 1 +AG1 sp2_sp2_5 O1 C32 N20 C31 180.000 5.0 1 +AG1 const_6 C23 C24 C25 C26 0.000 0.0 1 +AG1 const_7 C3 C14 C18 C17 180.000 0.0 1 +AG1 const_8 C16 C17 C18 C14 0.000 0.0 1 +AG1 const_9 C3 C14 C15 C16 180.000 0.0 1 +AG1 sp2_sp2_6 C15 C14 C3 O9 0.000 5.0 2 +AG1 const_10 C14 C15 C16 C17 0.000 0.0 1 +AG1 const_11 C15 C16 C17 C18 0.000 0.0 1 +AG1 const_12 C28 C23 C24 C25 0.000 0.0 1 +AG1 sp2_sp2_7 O9 C3 N4 C6 0.000 5.0 2 +AG1 sp3_sp3_1 H101 C10 C6 N4 180.000 10.0 3 +AG1 sp2_sp3_1 O8 C7 C6 N4 0.000 20.0 6 +AG1 sp2_sp3_2 C3 N4 C6 C10 0.000 20.0 6 +AG1 const_13 C28 C23 N19 C22 0.000 0.0 1 +AG1 const_14 C24 C23 C28 C29 180.000 0.0 1 +AG1 const_15 C26 C27 C28 C29 180.000 0.0 1 +AG1 const_16 C23 C28 C29 C30 180.000 0.0 1 +AG1 const_17 C29 C22 N19 C23 0.000 0.0 1 +AG1 const_18 C40 C22 C29 C30 0.000 0.0 1 +AG1 const_19 C29 C22 C40 C34 0.000 0.0 1 +AG1 const_20 C28 C29 C30 C31 0.000 0.0 1 +AG1 const_21 C34 C40 N21 C38 0.000 0.0 1 +AG1 const_22 C33 C34 C40 C22 0.000 0.0 1 +AG1 const_23 C30 C33 C34 C40 0.000 0.0 1 +AG1 const_24 C33 C34 C36 C37 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -391,64 +472,146 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -AG1 chir_01 C14 RU C18 C15 negativ -AG1 chir_02 C6 C10 C7 N4 negativ +AG1 chir_1 C6 N4 C7 C10 positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -AG1 plan-1 C26 0.020 -AG1 plan-1 C25 0.020 -AG1 plan-1 C27 0.020 -AG1 plan-1 O2 0.020 -AG1 plan-1 C24 0.020 -AG1 plan-1 H25 0.020 -AG1 plan-1 C23 0.020 -AG1 plan-1 H24 0.020 -AG1 plan-1 C28 0.020 -AG1 plan-1 N19 0.020 -AG1 plan-1 C29 0.020 -AG1 plan-1 H27 0.020 -AG1 plan-1 C22 0.020 -AG1 plan-1 C30 0.020 -AG1 plan-1 C33 0.020 -AG1 plan-1 C31 0.020 -AG1 plan-1 N20 0.020 -AG1 plan-1 O41 0.020 -AG1 plan-1 RU 0.020 -AG1 plan-1 C32 0.020 -AG1 plan-1 H20 0.020 -AG1 plan-1 C40 0.020 -AG1 plan-1 C34 0.020 -AG1 plan-1 C38 0.020 -AG1 plan-1 C37 0.020 -AG1 plan-1 C36 0.020 -AG1 plan-1 N21 0.020 -AG1 plan-1 H38 0.020 -AG1 plan-1 F5 0.020 -AG1 plan-1 H36 0.020 -AG1 plan-1 O1 0.020 -AG1 plan-2 C18 0.020 -AG1 plan-2 C14 0.020 -AG1 plan-2 C17 0.020 -AG1 plan-2 H18 0.020 -AG1 plan-2 C15 0.020 -AG1 plan-2 C16 0.020 -AG1 plan-2 H151 0.020 -AG1 plan-2 H16 0.020 -AG1 plan-2 H171 0.020 -AG1 plan-3 C3 0.020 -AG1 plan-3 C14 0.020 -AG1 plan-3 N4 0.020 -AG1 plan-3 O9 0.020 -AG1 plan-3 H4 0.020 -AG1 plan-4 C7 0.020 -AG1 plan-4 C6 0.020 -AG1 plan-4 O8 0.020 -AG1 plan-4 O11 0.020 -AG1 plan-5 N4 0.020 -AG1 plan-5 C3 0.020 -AG1 plan-5 C6 0.020 -AG1 plan-5 H4 0.020 +AG1 plan-12 RU 0.060 +AG1 plan-12 N19 0.060 +AG1 plan-12 C23 0.060 +AG1 plan-12 C22 0.060 +AG1 plan-13 RU 0.060 +AG1 plan-13 N21 0.060 +AG1 plan-13 C40 0.060 +AG1 plan-13 C38 0.060 +AG1 plan-1 C23 0.020 +AG1 plan-1 C24 0.020 +AG1 plan-1 C25 0.020 +AG1 plan-1 C26 0.020 +AG1 plan-1 C27 0.020 +AG1 plan-1 C28 0.020 +AG1 plan-1 C29 0.020 +AG1 plan-1 H24 0.020 +AG1 plan-1 H25 0.020 +AG1 plan-1 H27 0.020 +AG1 plan-1 N19 0.020 +AG1 plan-1 O2 0.020 +AG1 plan-2 C22 0.020 +AG1 plan-2 C28 0.020 +AG1 plan-2 C29 0.020 +AG1 plan-2 C30 0.020 +AG1 plan-2 C31 0.020 +AG1 plan-2 C32 0.020 +AG1 plan-2 C33 0.020 +AG1 plan-2 C34 0.020 +AG1 plan-2 C36 0.020 +AG1 plan-2 C40 0.020 +AG1 plan-2 N19 0.020 +AG1 plan-2 N21 0.020 +AG1 plan-3 C22 0.020 +AG1 plan-3 C33 0.020 +AG1 plan-3 C34 0.020 +AG1 plan-3 C36 0.020 +AG1 plan-3 C37 0.020 +AG1 plan-3 C38 0.020 +AG1 plan-3 C40 0.020 +AG1 plan-3 F5 0.020 +AG1 plan-3 H36 0.020 +AG1 plan-3 H38 0.020 +AG1 plan-3 N21 0.020 +AG1 plan-4 C22 0.020 +AG1 plan-4 C23 0.020 +AG1 plan-4 C24 0.020 +AG1 plan-4 C27 0.020 +AG1 plan-4 C28 0.020 +AG1 plan-4 C29 0.020 +AG1 plan-4 C30 0.020 +AG1 plan-4 C40 0.020 +AG1 plan-4 N19 0.020 +AG1 plan-5 C14 0.020 +AG1 plan-5 C15 0.020 +AG1 plan-5 C16 0.020 +AG1 plan-5 C17 0.020 +AG1 plan-5 C18 0.020 +AG1 plan-5 C3 0.020 +AG1 plan-5 H151 0.020 +AG1 plan-5 H16 0.020 +AG1 plan-5 H171 0.020 +AG1 plan-5 H18 0.020 +AG1 plan-6 C30 0.020 +AG1 plan-6 C31 0.020 +AG1 plan-6 N20 0.020 +AG1 plan-6 O41 0.020 +AG1 plan-7 C32 0.020 +AG1 plan-7 C33 0.020 +AG1 plan-7 N20 0.020 +AG1 plan-7 O1 0.020 +AG1 plan-8 C31 0.020 +AG1 plan-8 C32 0.020 +AG1 plan-8 H20 0.020 +AG1 plan-8 N20 0.020 +AG1 plan-9 C14 0.020 +AG1 plan-9 C3 0.020 +AG1 plan-9 N4 0.020 +AG1 plan-9 O9 0.020 +AG1 plan-10 C6 0.020 +AG1 plan-10 C7 0.020 +AG1 plan-10 O11 0.020 +AG1 plan-10 O8 0.020 +AG1 plan-11 C3 0.020 +AG1 plan-11 C6 0.020 +AG1 plan-11 H4 0.020 +AG1 plan-11 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +AG1 ring-1 C26 YES +AG1 ring-1 C25 YES +AG1 ring-1 C24 YES +AG1 ring-1 C23 YES +AG1 ring-1 C28 YES +AG1 ring-1 C27 YES +AG1 ring-2 C33 NO +AG1 ring-2 C30 NO +AG1 ring-2 C31 NO +AG1 ring-2 C32 NO +AG1 ring-2 N20 NO +AG1 ring-3 C22 YES +AG1 ring-3 C29 YES +AG1 ring-3 C40 YES +AG1 ring-3 C34 YES +AG1 ring-3 C33 YES +AG1 ring-3 C30 YES +AG1 ring-4 C40 YES +AG1 ring-4 C34 YES +AG1 ring-4 C38 YES +AG1 ring-4 C37 YES +AG1 ring-4 C36 YES +AG1 ring-4 N21 YES +AG1 ring-5 C23 YES +AG1 ring-5 C28 YES +AG1 ring-5 C22 YES +AG1 ring-5 C29 YES +AG1 ring-5 N19 YES +AG1 ring-6 C18 YES +AG1 ring-6 C14 YES +AG1 ring-6 C15 YES +AG1 ring-6 C16 YES +AG1 ring-6 C17 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AG1 acedrg 311 'dictionary generator' +AG1 'acedrg_database' 12 'data source' +AG1 rdkit 2019.09.1 'Chemoinformatics tool' +AG1 servalcat 0.4.93 'optimization tool' +AG1 metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/AIV.cif b/a/AIV.cif new file mode 100644 index 000000000..41d338831 --- /dev/null +++ b/a/AIV.cif @@ -0,0 +1,296 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +AIV AIV hydroxy(oxo)bis(pyridine-2-carboxylato-kappa~2~N,O)vanadium(3+) NON-POLYMER 29 20 . + +data_comp_AIV +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +AIV V V V V 5.00 -8.428 -23.896 2.252 +AIV C1 C1 C CR6 0 -6.732 -24.222 4.300 +AIV C3 C3 C CR16 0 -8.702 -24.000 5.429 +AIV C4 C4 C CR16 0 -8.076 -24.136 6.648 +AIV C2 C2 C C 0 -6.072 -24.256 2.930 +AIV C5 C5 C CR16 0 -6.714 -24.323 6.670 +AIV C6 C6 C CR16 0 -6.021 -24.369 5.477 +AIV O1 O1 O O 0 -4.834 -24.441 2.837 +AIV O2 O2 O OC -1 -6.861 -24.080 1.962 +AIV N2 N2 N NRD6 1 -8.053 -24.042 4.260 +AIV C11 C11 C CR6 0 -8.931 -24.859 -0.195 +AIV C13 C13 C CR16 0 -8.652 -22.644 -0.661 +AIV C14 C14 C CR16 0 -8.842 -22.852 -2.009 +AIV C12 C12 C C 0 -8.959 -25.910 0.904 +AIV C15 C15 C CR16 0 -9.085 -24.133 -2.447 +AIV C16 C16 C CR16 0 -9.133 -25.162 -1.528 +AIV O11 O11 O OC -1 -8.741 -25.458 2.063 +AIV O12 O12 O O 0 -9.187 -27.110 0.618 +AIV N12 N12 N NRD6 1 -8.693 -23.624 0.248 +AIV O O O O -1 -9.973 -23.592 2.534 +AIV OXT OXT O O -1 -8.100 -21.895 2.352 +AIV H3 H3 H H 0 -9.637 -23.872 5.413 +AIV H4 H4 H H 0 -8.571 -24.102 7.449 +AIV H5 H5 H H 0 -6.258 -24.419 7.490 +AIV H6 H6 H H 0 -5.097 -24.494 5.466 +AIV H13 H13 H H 0 -8.485 -21.765 -0.359 +AIV H14 H14 H H 0 -8.805 -22.132 -2.617 +AIV H15 H15 H H 0 -9.219 -24.306 -3.365 +AIV H16 H16 H H 0 -9.296 -26.039 -1.802 +AIV HXT HXT H H 0 -8.813 -21.467 2.112 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AIV C1 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|C<3>,2|H<1>} +AIV C3 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +AIV C4 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +AIV C2 C(C[6a]C[6a]N[6a])(O)2 +AIV C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +AIV C6 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +AIV O1 O(CC[6a]O) +AIV O2 O(CC[6a]O) +AIV N2 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +AIV C11 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|C<3>,2|H<1>} +AIV C13 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +AIV C14 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +AIV C12 C(C[6a]C[6a]N[6a])(O)2 +AIV C15 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +AIV C16 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +AIV O11 O(CC[6a]O) +AIV O12 O(CC[6a]O) +AIV N12 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +AIV O O +AIV OXT O(H) +AIV H3 H(C[6a]C[6a]N[6a]) +AIV H4 H(C[6a]C[6a]2) +AIV H5 H(C[6a]C[6a]2) +AIV H6 H(C[6a]C[6a]2) +AIV H13 H(C[6a]C[6a]N[6a]) +AIV H14 H(C[6a]C[6a]2) +AIV H15 H(C[6a]C[6a]2) +AIV H16 H(C[6a]C[6a]2) +AIV HXT H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +AIV V O2 SINGLE n 1.6 0.01 1.6 0.01 +AIV V N2 SINGLE n 2.09 0.07 2.09 0.07 +AIV V N12 SINGLE n 2.09 0.07 2.09 0.07 +AIV V O11 SINGLE n 1.6 0.01 1.6 0.01 +AIV V O SINGLE n 1.6 0.01 1.6 0.01 +AIV V OXT SINGLE n 1.96 0.24 1.96 0.24 +AIV C1 C2 SINGLE n 1.520 0.0100 1.520 0.0100 +AIV C1 C6 DOUBLE y 1.381 0.0107 1.381 0.0107 +AIV C1 N2 SINGLE y 1.339 0.0100 1.339 0.0100 +AIV C3 C4 SINGLE y 1.376 0.0147 1.376 0.0147 +AIV C3 N2 DOUBLE y 1.338 0.0108 1.338 0.0108 +AIV C4 C5 DOUBLE y 1.373 0.0140 1.373 0.0140 +AIV C2 O1 DOUBLE n 1.251 0.0186 1.251 0.0186 +AIV C2 O2 SINGLE n 1.251 0.0186 1.251 0.0186 +AIV C5 C6 SINGLE y 1.380 0.0102 1.380 0.0102 +AIV C11 C12 SINGLE n 1.520 0.0100 1.520 0.0100 +AIV C11 C16 DOUBLE y 1.381 0.0107 1.381 0.0107 +AIV C11 N12 SINGLE y 1.339 0.0100 1.339 0.0100 +AIV C13 C14 SINGLE y 1.376 0.0147 1.376 0.0147 +AIV C13 N12 DOUBLE y 1.338 0.0108 1.338 0.0108 +AIV C14 C15 DOUBLE y 1.373 0.0140 1.373 0.0140 +AIV C12 O11 SINGLE n 1.251 0.0186 1.251 0.0186 +AIV C12 O12 DOUBLE n 1.251 0.0186 1.251 0.0186 +AIV C15 C16 SINGLE y 1.380 0.0102 1.380 0.0102 +AIV C3 H3 SINGLE n 1.085 0.0150 0.944 0.0200 +AIV C4 H4 SINGLE n 1.085 0.0150 0.943 0.0187 +AIV C5 H5 SINGLE n 1.085 0.0150 0.943 0.0195 +AIV C6 H6 SINGLE n 1.085 0.0150 0.933 0.0200 +AIV C13 H13 SINGLE n 1.085 0.0150 0.944 0.0200 +AIV C14 H14 SINGLE n 1.085 0.0150 0.943 0.0187 +AIV C15 H15 SINGLE n 1.085 0.0150 0.943 0.0195 +AIV C16 H16 SINGLE n 1.085 0.0150 0.933 0.0200 +AIV OXT HXT SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +AIV V O2 C2 109.47 5.0 +AIV V N2 C1 121.6325 5.0 +AIV V N2 C3 121.6325 5.0 +AIV V N12 C11 121.6325 5.0 +AIV V N12 C13 121.6325 5.0 +AIV V O11 C12 109.47 5.0 +AIV V OXT HXT 109.47 5.0 +AIV C2 C1 C6 120.500 1.50 +AIV C2 C1 N2 116.149 1.50 +AIV C6 C1 N2 123.351 1.50 +AIV C4 C3 N2 123.697 1.50 +AIV C4 C3 H3 118.421 1.50 +AIV N2 C3 H3 117.882 1.50 +AIV C3 C4 C5 118.499 1.50 +AIV C3 C4 H4 120.683 1.50 +AIV C5 C4 H4 120.818 1.50 +AIV C1 C2 O1 117.039 2.54 +AIV C1 C2 O2 117.039 2.54 +AIV O1 C2 O2 125.921 2.17 +AIV C4 C5 C6 119.116 1.50 +AIV C4 C5 H5 120.457 1.50 +AIV C6 C5 H5 120.426 1.50 +AIV C1 C6 C5 118.603 1.50 +AIV C1 C6 H6 120.686 1.50 +AIV C5 C6 H6 120.712 1.50 +AIV C1 N2 C3 116.735 1.50 +AIV C12 C11 C16 120.500 1.50 +AIV C12 C11 N12 116.149 1.50 +AIV C16 C11 N12 123.351 1.50 +AIV C14 C13 N12 123.697 1.50 +AIV C14 C13 H13 118.421 1.50 +AIV N12 C13 H13 117.882 1.50 +AIV C13 C14 C15 118.499 1.50 +AIV C13 C14 H14 120.683 1.50 +AIV C15 C14 H14 120.818 1.50 +AIV C11 C12 O11 117.039 2.54 +AIV C11 C12 O12 117.039 2.54 +AIV O11 C12 O12 125.921 2.17 +AIV C14 C15 C16 119.116 1.50 +AIV C14 C15 H15 120.457 1.50 +AIV C16 C15 H15 120.426 1.50 +AIV C11 C16 C15 118.603 1.50 +AIV C11 C16 H16 120.686 1.50 +AIV C15 C16 H16 120.712 1.50 +AIV C11 N12 C13 116.735 1.50 +AIV O2 V N2 89.85 7.34 +AIV O2 V N12 89.85 7.34 +AIV O2 V O11 90.35 7.56 +AIV O2 V O 168.83 9.6 +AIV O2 V OXT 90.35 7.56 +AIV N2 V N12 180.0 12.77 +AIV N2 V O11 89.85 7.34 +AIV N2 V O 89.85 7.34 +AIV N2 V OXT 89.85 7.34 +AIV N12 V O11 89.85 7.34 +AIV N12 V O 89.85 7.34 +AIV N12 V OXT 89.85 7.34 +AIV O11 V O 90.35 7.56 +AIV O11 V OXT 168.83 9.6 +AIV O V OXT 90.35 7.56 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +AIV sp2_sp2_1 C6 C1 C2 O1 180.000 5.0 2 +AIV const_0 C2 C1 C6 C5 180.000 0.0 1 +AIV const_1 C2 C1 N2 C3 180.000 0.0 1 +AIV const_2 N12 C13 C14 C15 0.000 0.0 1 +AIV const_3 C14 C13 N12 C11 0.000 0.0 1 +AIV const_4 C13 C14 C15 C16 0.000 0.0 1 +AIV const_5 C14 C15 C16 C11 0.000 0.0 1 +AIV const_6 N2 C3 C4 C5 0.000 0.0 1 +AIV const_7 C4 C3 N2 C1 0.000 0.0 1 +AIV const_8 C3 C4 C5 C6 0.000 0.0 1 +AIV const_9 C4 C5 C6 C1 0.000 0.0 1 +AIV sp2_sp2_2 C16 C11 C12 O11 180.000 5.0 2 +AIV const_10 C12 C11 C16 C15 180.000 0.0 1 +AIV const_11 C12 C11 N12 C13 180.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +AIV plan-5 V 0.060 +AIV plan-5 N2 0.060 +AIV plan-5 C1 0.060 +AIV plan-5 C3 0.060 +AIV plan-6 V 0.060 +AIV plan-6 N12 0.060 +AIV plan-6 C11 0.060 +AIV plan-6 C13 0.060 +AIV plan-1 C1 0.020 +AIV plan-1 C2 0.020 +AIV plan-1 C3 0.020 +AIV plan-1 C4 0.020 +AIV plan-1 C5 0.020 +AIV plan-1 C6 0.020 +AIV plan-1 H3 0.020 +AIV plan-1 H4 0.020 +AIV plan-1 H5 0.020 +AIV plan-1 H6 0.020 +AIV plan-1 N2 0.020 +AIV plan-2 C11 0.020 +AIV plan-2 C12 0.020 +AIV plan-2 C13 0.020 +AIV plan-2 C14 0.020 +AIV plan-2 C15 0.020 +AIV plan-2 C16 0.020 +AIV plan-2 H13 0.020 +AIV plan-2 H14 0.020 +AIV plan-2 H15 0.020 +AIV plan-2 H16 0.020 +AIV plan-2 N12 0.020 +AIV plan-3 C1 0.020 +AIV plan-3 C2 0.020 +AIV plan-3 O1 0.020 +AIV plan-3 O2 0.020 +AIV plan-4 C11 0.020 +AIV plan-4 C12 0.020 +AIV plan-4 O11 0.020 +AIV plan-4 O12 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +AIV ring-1 C1 YES +AIV ring-1 C3 YES +AIV ring-1 C4 YES +AIV ring-1 C5 YES +AIV ring-1 C6 YES +AIV ring-1 N2 YES +AIV ring-2 C11 YES +AIV ring-2 C13 YES +AIV ring-2 C14 YES +AIV ring-2 C15 YES +AIV ring-2 C16 YES +AIV ring-2 N12 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AIV acedrg 311 'dictionary generator' +AIV 'acedrg_database' 12 'data source' +AIV rdkit 2019.09.1 'Chemoinformatics tool' +AIV servalcat 0.4.93 'optimization tool' +AIV metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/ALB.cif b/a/ALB.cif index 13101f954..3522ef1c6 100644 --- a/a/ALB.cif +++ b/a/ALB.cif @@ -7,143 +7,145 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ALB ALB 'DELTA-2-ALBOMYCIN A1 ' NON-POLYMER 125 69 . +ALB ALB "DELTA-2-ALBOMYCIN A1" NON-POLYMER 125 68 . data_comp_ALB loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ALB O16 O O 0.000 0.000 0.000 0.000 -ALB C37 C C 0.000 -0.278 0.257 -1.158 -ALB N10 N NH2 0.000 0.270 -0.461 -2.157 -ALB H1N2 H H 0.000 0.043 -0.252 -3.122 -ALB H1N3 H H 0.000 0.914 -1.216 -1.951 -ALB N11 N N 0.000 -1.128 1.252 -1.437 -ALB C34 C CR6 0.000 -2.373 0.976 -1.815 -ALB N8 N NR6 0.000 -3.223 1.985 -2.202 -ALB C36 C CH3 0.000 -2.760 3.375 -2.205 -ALB H361 H H 0.000 -2.958 3.815 -1.262 -ALB H362 H H 0.000 -1.718 3.399 -2.394 -ALB H363 H H 0.000 -3.269 3.914 -2.961 -ALB C35 C CR16 0.000 -2.843 -0.357 -1.816 -ALB H35 H H 0.000 -2.194 -1.168 -1.507 -ALB C33 C CR16 0.000 -4.113 -0.607 -2.206 -ALB H33 H H 0.000 -4.486 -1.623 -2.216 -ALB N9 N NR6 0.000 -4.925 0.423 -2.589 -ALB C32 C CR6 0.000 -4.482 1.694 -2.584 -ALB O15 O O 0.000 -5.226 2.590 -2.929 -ALB C30 C CH1 0.000 -6.300 0.141 -3.009 -ALB H30 H H 0.000 -6.801 1.055 -3.357 -ALB C29 C CH1 0.000 -6.334 -0.958 -4.095 -ALB H29 H H 0.000 -6.422 -0.476 -5.079 -ALB O17 O OH1 0.000 -5.100 -1.677 -4.048 -ALB H17 H H 0.000 -5.069 -2.309 -4.778 -ALB S S S2 0.000 -7.257 -0.663 -1.651 -ALB C31 C CH1 0.000 -8.388 -1.661 -2.717 -ALB H31 H H 0.000 -9.269 -1.075 -3.013 -ALB C28 C CH1 0.000 -7.479 -1.947 -3.934 -ALB H28 H H 0.000 -7.058 -2.957 -3.827 -ALB O18 O OH1 0.000 -8.278 -1.910 -5.118 -ALB H18 H H 0.000 -7.721 -2.088 -5.888 -ALB C27 C CH1 0.000 -8.800 -2.958 -2.020 -ALB H27 H H 0.000 -7.900 -3.502 -1.697 -ALB O14 O OH1 0.000 -9.547 -3.770 -2.927 -ALB H14 H H 0.000 -10.338 -3.291 -3.210 -ALB C25 C CH1 0.000 -9.661 -2.629 -0.799 -ALB H25 H H 0.000 -9.085 -2.005 -0.102 -ALB C26 C C 0.000 -10.067 -3.908 -0.111 -ALB O13 O OC -0.500 -11.279 -4.194 0.011 -ALB O12 O OC -0.500 -9.192 -4.682 0.336 -ALB N7 N NH1 0.000 -10.860 -1.904 -1.229 -ALB H7N1 H H 0.000 -11.209 -2.017 -2.170 -ALB C24 C C 0.000 -11.498 -1.087 -0.367 -ALB O11 O O 0.000 -11.080 -0.952 0.764 -ALB C22 C CH1 0.000 -12.730 -0.342 -0.809 -ALB H22 H H 0.000 -13.503 -1.061 -1.114 -ALB C23 C CH2 0.000 -12.381 0.566 -1.990 -ALB H232 H H 0.000 -13.252 1.170 -2.254 -ALB H231 H H 0.000 -12.093 -0.047 -2.847 -ALB O10 O OH1 0.000 -11.296 1.422 -1.628 -ALB H10 H H 0.000 -11.076 1.995 -2.375 -ALB N6 N NH1 0.000 -13.233 0.472 0.301 -ALB H6N H H 0.000 -12.603 0.774 1.031 -ALB C21 C C 0.000 -14.535 0.818 0.348 -ALB O9 O O 0.000 -15.291 0.454 -0.529 -ALB C6 C CH1 0.000 -15.049 1.652 1.486 -ALB H6 H H 0.000 -14.281 2.411 1.691 -ALB N1 N NH1 0.000 -16.265 2.379 1.128 -ALB H1 H H 0.000 -16.347 3.347 1.404 -ALB C2 C C 0.000 -17.277 1.822 0.452 -ALB O2 O O 0.000 -17.380 0.613 0.437 -ALB C9 C CH2 0.000 -15.193 0.826 2.755 -ALB H92 H H 0.000 -15.827 1.386 3.445 -ALB H91 H H 0.000 -14.198 0.709 3.189 -ALB C12 C CH2 0.000 -15.803 -0.548 2.503 -ALB H122 H H 0.000 -15.027 -1.215 2.123 -ALB H121 H H 0.000 -16.595 -0.451 1.757 -ALB C15 C CH2 0.000 -16.388 -1.127 3.801 -ALB H152 H H 0.000 -15.859 -0.703 4.658 -ALB H151 H H 0.000 -16.268 -2.212 3.801 -ALB N3 N N 0.000 -17.803 -0.792 3.888 -ALB O6 O O2 0.000 -18.821 -1.700 3.512 -ALB FE FE FE 0.000 -20.185 -0.740 2.885 -ALB O1 O O2 0.000 -19.324 0.730 3.918 -ALB C1 C C 0.000 -18.259 0.369 4.300 -ALB C19 C CH3 0.000 -17.528 1.193 5.328 -ALB H191 H H 0.000 -17.795 0.865 6.300 -ALB H192 H H 0.000 -16.483 1.082 5.194 -ALB H193 H H 0.000 -17.791 2.213 5.216 -ALB O3 O O2 0.000 -21.013 -2.244 1.904 -ALB C3 C C 0.000 -20.786 -2.131 0.742 -ALB C18 C CH3 0.000 -21.261 -3.186 -0.226 -ALB H181 H H 0.000 -20.964 -2.925 -1.210 -ALB H182 H H 0.000 -20.836 -4.122 0.032 -ALB H183 H H 0.000 -22.317 -3.256 -0.185 -ALB O5 O O2 0.000 -21.418 -0.973 4.420 -ALB C5 C C 0.000 -22.302 -0.162 4.342 -ALB C20 C CH3 0.000 -23.391 -0.177 5.378 -ALB H201 H H 0.000 -24.094 0.585 5.163 -ALB H202 H H 0.000 -23.877 -1.118 5.367 -ALB H203 H H 0.000 -22.971 -0.009 6.335 -ALB O8 O O2 0.000 -21.434 0.391 2.286 -ALB N5 N N 0.000 -22.297 0.699 3.352 -ALB C17 C CH2 0.000 -23.083 1.931 3.286 -ALB H172 H H 0.000 -23.753 1.979 4.146 -ALB H171 H H 0.000 -23.672 1.935 2.366 -ALB C14 C CH2 0.000 -22.144 3.144 3.298 -ALB H142 H H 0.000 -21.367 2.985 4.049 -ALB H141 H H 0.000 -22.719 4.036 3.555 -ALB C11 C CH2 0.000 -21.498 3.330 1.925 -ALB H112 H H 0.000 -22.219 3.800 1.253 -ALB H111 H H 0.000 -21.215 2.353 1.529 -ALB C8 C CH1 0.000 -20.257 4.212 2.040 -ALB H8 H H 0.000 -20.547 5.175 2.483 -ALB N12 N NH2 0.000 -19.247 3.579 2.901 -ALB H1N5 H H 0.000 -19.427 2.676 3.324 -ALB H1N4 H H 0.000 -18.362 4.042 3.078 -ALB O7 O O2 0.000 -19.368 -0.423 1.324 -ALB N4 N N 0.000 -20.107 -1.076 0.323 -ALB C16 C CH2 0.000 -20.137 -0.655 -1.066 -ALB H162 H H 0.000 -21.185 -0.483 -1.318 -ALB H161 H H 0.000 -19.756 -1.494 -1.654 -ALB C13 C CH2 0.000 -19.331 0.587 -1.377 -ALB H132 H H 0.000 -19.573 0.879 -2.401 -ALB H131 H H 0.000 -18.277 0.310 -1.318 -ALB C10 C CH2 0.000 -19.605 1.756 -0.434 -ALB H102 H H 0.000 -19.900 1.379 0.547 -ALB H101 H H 0.000 -20.405 2.378 -0.839 -ALB C7 C CH1 0.000 -18.328 2.588 -0.300 -ALB H7 H H 0.000 -17.939 2.710 -1.321 -ALB N2 N NH1 0.000 -18.552 3.919 0.199 -ALB H2 H H 0.000 -17.749 4.532 0.164 -ALB C4 C C 0.000 -19.655 4.462 0.699 -ALB O4 O O 0.000 -20.243 5.257 -0.021 +ALB FE FE FE FE 3.00 81.244 73.562 51.636 +ALB C1 C1 C C 0 82.386 71.993 49.728 +ALB C2 C2 C C 0 80.420 70.921 55.880 +ALB C3 C3 C C 0 78.848 74.881 51.619 +ALB C4 C4 C C 0 80.264 73.632 57.942 +ALB C5 C5 C C 0 83.318 75.136 52.507 +ALB C6 C6 C CH1 0 82.274 69.632 54.859 +ALB C7 C7 C CH1 0 79.602 72.222 55.883 +ALB C8 C8 C CH1 0 81.735 73.830 57.552 +ALB C9 C9 C CH2 0 83.028 69.559 53.517 +ALB C10 C10 C CH2 0 78.218 72.010 55.242 +ALB C11 C11 C CH2 0 81.926 74.993 56.561 +ALB C12 C12 C CH2 0 82.238 69.071 52.283 +ALB C13 C13 C CH2 0 77.556 73.262 54.608 +ALB C14 C14 C CH2 0 83.292 75.163 55.897 +ALB C15 C15 C CH2 0 82.552 69.758 50.930 +ALB C16 C16 C CH2 0 77.414 73.303 53.070 +ALB C17 C17 C CH2 0 83.737 74.141 54.836 +ALB C18 C18 C CH3 0 77.861 76.032 51.520 +ALB C19 C19 C CH3 0 83.289 71.603 48.565 +ALB C20 C20 C CH3 0 84.518 76.075 52.459 +ALB C21 C21 C C 0 83.271 69.582 56.025 +ALB C22 C22 C CH1 0 84.131 68.145 57.878 +ALB C23 C23 C CH2 0 84.009 68.879 59.214 +ALB C24 C24 C C 0 84.060 66.611 57.952 +ALB C25 C25 C CH1 0 82.496 64.676 58.338 +ALB C26 C26 C C 0 83.541 63.631 58.778 +ALB C27 C27 C CH1 0 81.135 64.378 59.043 +ALB C28 C28 C CH1 0 79.750 66.295 57.782 +ALB C29 C29 C CH1 0 78.331 66.850 58.007 +ALB C30 C30 C CH1 0 78.122 66.811 59.535 +ALB C31 C31 C CH1 0 79.795 64.950 58.540 +ALB C32 C32 C CR6 0 78.045 69.183 60.451 +ALB C33 C33 C CR16 0 79.973 67.831 60.924 +ALB C34 C34 C CR6 0 79.753 69.969 61.963 +ALB C35 C35 C CR16 0 80.480 68.797 61.708 +ALB C36 C36 C CH3 0 78.301 71.637 60.664 +ALB C37 C37 C C 0 79.363 71.564 63.717 +ALB S S S S2 0 78.638 65.101 59.956 +ALB N1 N1 N NH1 0 81.415 70.804 54.976 +ALB N2 N2 N NH1 0 79.476 72.793 57.222 +ALB N3 N3 N NH0 0 82.098 71.142 50.735 +ALB N4 N4 N NH0 0 78.604 73.772 52.349 +ALB N5 N5 N NH0 0 83.056 74.321 53.551 +ALB N6 N6 N NH1 0 83.119 68.596 56.928 +ALB N7 N7 N NH1 0 82.982 66.044 58.532 +ALB N8 N8 N NR6 0 78.704 70.260 61.041 +ALB N9 N9 N NR6 0 78.736 67.955 60.334 +ALB N10 N10 N NH2 0 79.894 72.597 64.381 +ALB N11 N11 N N 0 80.176 70.967 62.852 +ALB N12 N12 N NT3 1 82.501 74.044 58.814 +ALB O1 O1 O O 0 81.892 73.121 49.765 +ALB O2 O2 O O 0 80.144 70.036 56.706 +ALB O3 O3 O O 0 79.902 74.932 50.984 +ALB O4 O4 O O 0 79.808 74.272 58.891 +ALB O5 O5 O O 0 82.546 75.108 51.552 +ALB O6 O6 O OC -1 81.307 71.549 51.673 +ALB O7 O7 O OC -1 79.539 72.889 52.474 +ALB O8 O8 O OC -1 82.044 73.504 53.493 +ALB O9 O9 O O 0 84.137 70.467 56.130 +ALB O10 O10 O OH1 0 84.350 70.250 59.077 +ALB O11 O11 O O 0 85.001 65.957 57.477 +ALB O12 O12 O OC -1 83.708 62.647 58.022 +ALB O13 O13 O O 0 84.153 63.826 59.855 +ALB O14 O14 O OH1 0 81.391 64.714 60.421 +ALB O15 O15 O O 0 76.946 69.334 59.941 +ALB O16 O16 O O 0 78.242 71.171 63.948 +ALB O17 O17 O OH1 0 78.239 68.159 57.474 +ALB O18 O18 O OH1 0 79.945 66.119 56.385 +ALB H6 H6 H H 0 81.691 68.827 54.921 +ALB H7 H7 H H 0 80.089 72.883 55.322 +ALB H8 H8 H H 0 82.069 73.000 57.131 +ALB H92 H92 H H 0 83.799 68.963 53.632 +ALB H91 H91 H H 0 83.385 70.452 53.325 +ALB H102 H102 H H 0 77.611 71.659 55.927 +ALB H101 H101 H H 0 78.301 71.316 54.552 +ALB H112 H112 H H 0 81.718 75.826 57.036 +ALB H111 H111 H H 0 81.256 74.896 55.851 +ALB H122 H122 H H 0 81.274 69.155 52.455 +ALB H121 H121 H H 0 82.409 68.110 52.173 +ALB H132 H132 H H 0 78.051 74.065 54.883 +ALB H131 H131 H H 0 76.656 73.355 54.990 +ALB H142 H142 H H 0 83.977 75.178 56.601 +ALB H141 H141 H H 0 83.315 76.051 55.479 +ALB H152 H152 H H 0 82.165 69.215 50.232 +ALB H151 H151 H H 0 83.510 69.731 50.811 +ALB H162 H162 H H 0 76.665 73.867 52.856 +ALB H161 H161 H H 0 77.197 72.413 52.760 +ALB H172 H172 H H 0 83.567 73.250 55.170 +ALB H171 H171 H H 0 84.689 74.225 54.711 +ALB H183 H183 H H 0 77.513 76.242 52.399 +ALB H182 H182 H H 0 77.135 75.785 50.928 +ALB H181 H181 H H 0 78.313 76.813 51.165 +ALB H193 H193 H H 0 82.967 70.783 48.159 +ALB H192 H192 H H 0 84.195 71.477 48.886 +ALB H191 H191 H H 0 83.279 72.308 47.899 +ALB H203 H203 H H 0 84.712 76.415 53.345 +ALB H202 H202 H H 0 84.316 76.825 51.878 +ALB H201 H201 H H 0 85.288 75.600 52.113 +ALB H22 H22 H H 0 85.019 68.379 57.483 +ALB H232 H232 H H 0 84.605 68.459 59.874 +ALB H231 H231 H H 0 83.086 68.805 59.545 +ALB H25 H25 H H 0 82.352 64.554 57.365 +ALB H27 H27 H H 0 81.060 63.389 58.990 +ALB H28 H28 H H 0 80.425 66.938 58.122 +ALB H29 H29 H H 0 77.655 66.282 57.559 +ALB H30 H30 H H 0 77.145 66.843 59.689 +ALB H31 H31 H H 0 79.370 64.265 57.967 +ALB H33 H33 H H 0 80.494 67.078 60.754 +ALB H35 H35 H H 0 81.329 68.696 62.095 +ALB H363 H363 H H 0 78.260 72.200 61.444 +ALB H362 H362 H H 0 77.430 71.633 60.240 +ALB H361 H361 H H 0 78.953 71.999 60.044 +ALB H1 H1 H H 0 81.555 71.476 54.432 +ALB H2 H2 H H 0 78.783 72.552 57.701 +ALB H6N H6N H H 0 82.341 68.201 57.000 +ALB H7N1 H7N1 H H 0 82.531 66.514 59.114 +ALB H1N3 H1N3 H H 0 79.400 73.038 64.971 +ALB H1N2 H1N2 H H 0 80.734 72.845 64.235 +ALB H1N4 H1N4 H H 0 83.389 74.103 58.664 +ALB H1N5 H1N5 H H 0 82.368 73.344 59.369 +ALB H H H H 0 82.226 74.793 59.236 +ALB H10 H10 H H 0 84.271 70.624 59.832 +ALB H14 H14 H H 0 80.765 64.410 60.938 +ALB H17 H17 H H 0 77.439 68.420 57.468 +ALB H18 H18 H H 0 80.756 65.998 56.204 loop_ _chem_comp_tree.comp_id @@ -151,279 +153,411 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -ALB O16 n/a C37 START -ALB C37 O16 N11 . -ALB N10 C37 H1N3 . -ALB H1N2 N10 . . -ALB H1N3 N10 . . -ALB N11 C37 C34 . -ALB C34 N11 C35 . -ALB N8 C34 C36 . -ALB C36 N8 H363 . -ALB H361 C36 . . -ALB H362 C36 . . -ALB H363 C36 . . -ALB C35 C34 C33 . -ALB H35 C35 . . -ALB C33 C35 N9 . -ALB H33 C33 . . -ALB N9 C33 C30 . -ALB C32 N9 O15 . -ALB O15 C32 . . -ALB C30 N9 S . -ALB H30 C30 . . -ALB C29 C30 O17 . -ALB H29 C29 . . -ALB O17 C29 H17 . -ALB H17 O17 . . -ALB S C30 C31 . -ALB C31 S C27 . -ALB H31 C31 . . -ALB C28 C31 O18 . -ALB H28 C28 . . -ALB O18 C28 H18 . -ALB H18 O18 . . -ALB C27 C31 C25 . -ALB H27 C27 . . -ALB O14 C27 H14 . -ALB H14 O14 . . -ALB C25 C27 N7 . -ALB H25 C25 . . -ALB C26 C25 O12 . -ALB O13 C26 . . -ALB O12 C26 . . -ALB N7 C25 C24 . -ALB H7N1 N7 . . -ALB C24 N7 C22 . -ALB O11 C24 . . -ALB C22 C24 N6 . -ALB H22 C22 . . -ALB C23 C22 O10 . -ALB H232 C23 . . -ALB H231 C23 . . -ALB O10 C23 H10 . -ALB H10 O10 . . -ALB N6 C22 C21 . -ALB H6N N6 . . -ALB C21 N6 C6 . -ALB O9 C21 . . -ALB C6 C21 C9 . -ALB H6 C6 . . -ALB N1 C6 C2 . -ALB H1 N1 . . -ALB C2 N1 O2 . -ALB O2 C2 . . -ALB C9 C6 C12 . -ALB H92 C9 . . -ALB H91 C9 . . -ALB C12 C9 C15 . -ALB H122 C12 . . -ALB H121 C12 . . -ALB C15 C12 N3 . -ALB H152 C15 . . -ALB H151 C15 . . -ALB N3 C15 O6 . -ALB O6 N3 FE . -ALB FE O6 O7 . -ALB O1 FE C1 . -ALB C1 O1 C19 . -ALB C19 C1 H193 . -ALB H191 C19 . . -ALB H192 C19 . . -ALB H193 C19 . . -ALB O3 FE C3 . -ALB C3 O3 C18 . -ALB C18 C3 H183 . -ALB H181 C18 . . -ALB H182 C18 . . -ALB H183 C18 . . -ALB O5 FE C5 . -ALB C5 O5 C20 . -ALB C20 C5 H203 . -ALB H201 C20 . . -ALB H202 C20 . . -ALB H203 C20 . . -ALB O8 FE N5 . -ALB N5 O8 C17 . -ALB C17 N5 C14 . -ALB H172 C17 . . -ALB H171 C17 . . -ALB C14 C17 C11 . -ALB H142 C14 . . -ALB H141 C14 . . -ALB C11 C14 C8 . -ALB H112 C11 . . -ALB H111 C11 . . -ALB C8 C11 N12 . -ALB H8 C8 . . -ALB N12 C8 H1N4 . -ALB H1N5 N12 . . -ALB H1N4 N12 . . -ALB O7 FE N4 . -ALB N4 O7 C16 . -ALB C16 N4 C13 . -ALB H162 C16 . . -ALB H161 C16 . . -ALB C13 C16 C10 . -ALB H132 C13 . . -ALB H131 C13 . . -ALB C10 C13 C7 . -ALB H102 C10 . . -ALB H101 C10 . . -ALB C7 C10 N2 . -ALB H7 C7 . . -ALB N2 C7 C4 . -ALB H2 N2 . . -ALB C4 N2 O4 . -ALB O4 C4 . END -ALB C1 N3 . ADD -ALB C2 C7 . ADD -ALB C3 N4 . ADD -ALB C4 C8 . ADD -ALB C5 N5 . ADD -ALB C28 C29 . ADD -ALB C32 N8 . ADD +ALB O16 n/a C37 START +ALB C37 O16 N11 . +ALB N10 C37 H1N3 . +ALB H1N2 N10 . . +ALB H1N3 N10 . . +ALB N11 C37 C34 . +ALB C34 N11 C35 . +ALB N8 C34 C36 . +ALB C36 N8 H363 . +ALB H361 C36 . . +ALB H362 C36 . . +ALB H363 C36 . . +ALB C35 C34 C33 . +ALB H35 C35 . . +ALB C33 C35 N9 . +ALB H33 C33 . . +ALB N9 C33 C30 . +ALB C32 N9 O15 . +ALB O15 C32 . . +ALB C30 N9 S . +ALB H30 C30 . . +ALB C29 C30 O17 . +ALB H29 C29 . . +ALB O17 C29 H17 . +ALB H17 O17 . . +ALB S C30 C31 . +ALB C31 S C27 . +ALB H31 C31 . . +ALB C28 C31 O18 . +ALB H28 C28 . . +ALB O18 C28 H18 . +ALB H18 O18 . . +ALB C27 C31 C25 . +ALB H27 C27 . . +ALB O14 C27 H14 . +ALB H14 O14 . . +ALB C25 C27 N7 . +ALB H25 C25 . . +ALB C26 C25 O12 . +ALB O13 C26 . . +ALB O12 C26 . . +ALB N7 C25 C24 . +ALB H7N1 N7 . . +ALB C24 N7 C22 . +ALB O11 C24 . . +ALB C22 C24 N6 . +ALB H22 C22 . . +ALB C23 C22 O10 . +ALB H232 C23 . . +ALB H231 C23 . . +ALB O10 C23 H10 . +ALB H10 O10 . . +ALB N6 C22 C21 . +ALB H6N N6 . . +ALB C21 N6 C6 . +ALB O9 C21 . . +ALB C6 C21 C9 . +ALB H6 C6 . . +ALB N1 C6 C2 . +ALB H1 N1 . . +ALB C2 N1 O2 . +ALB O2 C2 . . +ALB C9 C6 C12 . +ALB H92 C9 . . +ALB H91 C9 . . +ALB C12 C9 C15 . +ALB H122 C12 . . +ALB H121 C12 . . +ALB C15 C12 N3 . +ALB H152 C15 . . +ALB H151 C15 . . +ALB N3 C15 O6 . +ALB O6 N3 FE . +ALB FE O6 O7 . +ALB O1 FE C1 . +ALB C1 O1 C19 . +ALB C19 C1 H193 . +ALB H191 C19 . . +ALB H192 C19 . . +ALB H193 C19 . . +ALB O3 FE C3 . +ALB C3 O3 C18 . +ALB C18 C3 H183 . +ALB H181 C18 . . +ALB H182 C18 . . +ALB H183 C18 . . +ALB O5 FE C5 . +ALB C5 O5 C20 . +ALB C20 C5 H203 . +ALB H201 C20 . . +ALB H202 C20 . . +ALB H203 C20 . . +ALB O8 FE N5 . +ALB N5 O8 C17 . +ALB C17 N5 C14 . +ALB H172 C17 . . +ALB H171 C17 . . +ALB C14 C17 C11 . +ALB H142 C14 . . +ALB H141 C14 . . +ALB C11 C14 C8 . +ALB H112 C11 . . +ALB H111 C11 . . +ALB C8 C11 N12 . +ALB H8 C8 . . +ALB N12 C8 H1N4 . +ALB H1N5 N12 . . +ALB H1N4 N12 . . +ALB O7 FE N4 . +ALB N4 O7 C16 . +ALB C16 N4 C13 . +ALB H162 C16 . . +ALB H161 C16 . . +ALB C13 C16 C10 . +ALB H132 C13 . . +ALB H131 C13 . . +ALB C10 C13 C7 . +ALB H102 C10 . . +ALB H101 C10 . . +ALB C7 C10 N2 . +ALB H7 C7 . . +ALB N2 C7 C4 . +ALB H2 N2 . . +ALB C4 N2 O4 . +ALB O4 C4 . END +ALB C1 N3 . ADD +ALB C2 C7 . ADD +ALB C3 N4 . ADD +ALB C4 C8 . ADD +ALB C5 N5 . ADD +ALB C28 C29 . ADD +ALB C32 N8 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ALB C1 C(CH3)(NCO)(O) +ALB C2 C(CCHN)(NCH)(O) +ALB C3 C(CH3)(NCO)(O) +ALB C4 C(CCHN)(NCH)(O) +ALB C5 C(CH3)(NCO)(O) +ALB C6 C(CCHH)(CNO)(NCH)(H) +ALB C7 C(CCHH)(CNO)(NCH)(H) +ALB C8 C(CCHH)(NH3)(CNO)(H) +ALB C9 C(CCHH)(CCHN)(H)2 +ALB C10 C(CCHH)(CCHN)(H)2 +ALB C11 C(CCHH)(CCHN)(H)2 +ALB C12 C(CCHH)(CHHN)(H)2 +ALB C13 C(CCHH)(CHHN)(H)2 +ALB C14 C(CCHH)(CHHN)(H)2 +ALB C15 C(CCHH)(NCO)(H)2 +ALB C16 C(CCHH)(NCO)(H)2 +ALB C17 C(CCHH)(NCO)(H)2 +ALB C18 C(CNO)(H)3 +ALB C19 C(CNO)(H)3 +ALB C20 C(CNO)(H)3 +ALB C21 C(CCHN)(NCH)(O) +ALB C22 C(CHHO)(CNO)(NCH)(H) +ALB C23 C(CCHN)(OH)(H)2 +ALB C24 C(CCHN)(NCH)(O) +ALB C25 C(CC[5]HO)(COO)(NCH)(H) +ALB C26 C(CCHN)(O)2 +ALB C27 C(C[5]C[5]S[5]H)(CCHN)(OH)(H) +ALB C28 C[5](C[5]C[5]HO)(C[5]S[5]CH)(OH)(H){1|H<1>,1|N<3>} +ALB C29 C[5](C[5]N[6]S[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +ALB C30 C[5](C[5]C[5]HO)(N[6]C[6]2)(S[5]C[5])(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>} +ALB C31 C[5](C[5]C[5]HO)(S[5]C[5])(CCHO)(H){1|N<3>,1|O<2>,2|H<1>} +ALB C32 C[6](N[6]C[5]C[6])(N[6]C[6]C)(O){1|C<3>,1|C<4>,1|N<2>,1|S<2>,2|H<1>} +ALB C33 C[6](N[6]C[5]C[6])(C[6]C[6]H)(H){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,1|S<2>} +ALB C34 C[6](C[6]C[6]H)(N[6]C[6]C)(NC){1|H<1>,1|N<3>,1|O<1>} +ALB C35 C[6](C[6]N[6]H)(C[6]N[6]N)(H){1|C<3>,2|C<4>} +ALB C36 C(N[6]C[6]2)(H)3 +ALB C37 C(NC[6])(NHH)(O) +ALB S S[5](C[5]C[5]N[6]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +ALB N1 N(CCCH)(CCO)(H) +ALB N2 N(CCCH)(CCO)(H) +ALB N3 N(CCHH)(CCO)(O) +ALB N4 N(CCHH)(CCO)(O) +ALB N5 N(CCHH)(CCO)(O) +ALB N6 N(CCCH)(CCO)(H) +ALB N7 N(CCCH)(CCO)(H) +ALB N8 N[6](C[6]C[6]N)(C[6]N[6]O)(CH3){1|C<3>,1|C<4>,1|H<1>} +ALB N9 N[6](C[5]C[5]S[5]H)(C[6]C[6]H)(C[6]N[6]O){1|C<3>,1|O<2>,2|H<1>,3|C<4>} +ALB N10 N(CNO)(H)2 +ALB N11 N(C[6]C[6]N[6])(CNO) +ALB N12 N(CCCH)(H)3 +ALB O1 O(CCN) +ALB O2 O(CCN) +ALB O3 O(CCN) +ALB O4 O(CCN) +ALB O5 O(CCN) +ALB O6 O(NCC) +ALB O7 O(NCC) +ALB O8 O(NCC) +ALB O9 O(CCN) +ALB O10 O(CCHH)(H) +ALB O11 O(CCN) +ALB O12 O(CCO) +ALB O13 O(CCO) +ALB O14 O(CC[5]CH)(H) +ALB O15 O(C[6]N[6]2) +ALB O16 O(CNN) +ALB O17 O(C[5]C[5]2H)(H) +ALB O18 O(C[5]C[5]2H)(H) +ALB H6 H(CCCN) +ALB H7 H(CCCN) +ALB H8 H(CCCN) +ALB H92 H(CCCH) +ALB H91 H(CCCH) +ALB H102 H(CCCH) +ALB H101 H(CCCH) +ALB H112 H(CCCH) +ALB H111 H(CCCH) +ALB H122 H(CCCH) +ALB H121 H(CCCH) +ALB H132 H(CCCH) +ALB H131 H(CCCH) +ALB H142 H(CCCH) +ALB H141 H(CCCH) +ALB H152 H(CCHN) +ALB H151 H(CCHN) +ALB H162 H(CCHN) +ALB H161 H(CCHN) +ALB H172 H(CCHN) +ALB H171 H(CCHN) +ALB H183 H(CCHH) +ALB H182 H(CCHH) +ALB H181 H(CCHH) +ALB H193 H(CCHH) +ALB H192 H(CCHH) +ALB H191 H(CCHH) +ALB H203 H(CCHH) +ALB H202 H(CCHH) +ALB H201 H(CCHH) +ALB H22 H(CCCN) +ALB H232 H(CCHO) +ALB H231 H(CCHO) +ALB H25 H(CCCN) +ALB H27 H(CC[5]CO) +ALB H28 H(C[5]C[5]2O) +ALB H29 H(C[5]C[5]2O) +ALB H30 H(C[5]C[5]N[6]S[5]) +ALB H31 H(C[5]C[5]S[5]C) +ALB H33 H(C[6]C[6]N[6]) +ALB H35 H(C[6]C[6]2) +ALB H363 H(CN[6]HH) +ALB H362 H(CN[6]HH) +ALB H361 H(CN[6]HH) +ALB H1 H(NCC) +ALB H2 H(NCC) +ALB H6N H(NCC) +ALB H7N1 H(NCC) +ALB H1N3 H(NCH) +ALB H1N2 H(NCH) +ALB H1N4 H(NCHH) +ALB H1N5 H(NCHH) +ALB H H(NCHH) +ALB H10 H(OC) +ALB H14 H(OC) +ALB H17 H(OC[5]) +ALB H18 H(OC[5]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ALB C19 C1 single 1.500 0.020 1.500 0.020 -ALB C1 N3 single 1.330 0.020 1.330 0.020 -ALB C1 O1 double 1.454 0.020 1.454 0.020 -ALB C2 C7 single 1.500 0.020 1.500 0.020 -ALB C2 N1 single 1.330 0.020 1.330 0.020 -ALB O2 C2 double 1.220 0.020 1.220 0.020 -ALB C18 C3 single 1.500 0.020 1.500 0.020 -ALB C3 N4 single 1.330 0.020 1.330 0.020 -ALB C3 O3 double 1.454 0.020 1.454 0.020 -ALB C4 C8 single 1.500 0.020 1.500 0.020 -ALB C4 N2 single 1.330 0.020 1.330 0.020 -ALB O4 C4 double 1.220 0.020 1.220 0.020 -ALB C20 C5 single 1.500 0.020 1.500 0.020 -ALB C5 N5 single 1.330 0.020 1.330 0.020 -ALB C5 O5 double 1.454 0.020 1.454 0.020 -ALB C9 C6 single 1.524 0.020 1.524 0.020 -ALB C6 C21 single 1.500 0.020 1.500 0.020 -ALB N1 C6 single 1.450 0.020 1.450 0.020 -ALB H6 C6 single 1.089 0.010 0.989 0.005 -ALB C7 C10 single 1.524 0.020 1.524 0.020 -ALB N2 C7 single 1.450 0.020 1.450 0.020 -ALB H7 C7 single 1.089 0.010 0.989 0.005 -ALB C8 C11 single 1.524 0.020 1.524 0.020 -ALB N12 C8 single 1.450 0.020 1.450 0.020 -ALB H8 C8 single 1.089 0.010 0.989 0.005 -ALB C12 C9 single 1.524 0.020 1.524 0.020 -ALB H92 C9 single 1.089 0.010 0.989 0.005 -ALB H91 C9 single 1.089 0.010 0.989 0.005 -ALB C10 C13 single 1.524 0.020 1.524 0.020 -ALB H102 C10 single 1.089 0.010 0.989 0.005 -ALB H101 C10 single 1.089 0.010 0.989 0.005 -ALB C11 C14 single 1.524 0.020 1.524 0.020 -ALB H112 C11 single 1.089 0.010 0.989 0.005 -ALB H111 C11 single 1.089 0.010 0.989 0.005 -ALB C15 C12 single 1.524 0.020 1.524 0.020 -ALB H122 C12 single 1.089 0.010 0.989 0.005 -ALB H121 C12 single 1.089 0.010 0.989 0.005 -ALB C13 C16 single 1.524 0.020 1.524 0.020 -ALB H132 C13 single 1.089 0.010 0.989 0.005 -ALB H131 C13 single 1.089 0.010 0.989 0.005 -ALB C14 C17 single 1.524 0.020 1.524 0.020 -ALB H142 C14 single 1.089 0.010 0.989 0.005 -ALB H141 C14 single 1.089 0.010 0.989 0.005 -ALB N3 C15 single 1.455 0.020 1.455 0.020 -ALB H152 C15 single 1.089 0.010 0.989 0.005 -ALB H151 C15 single 1.089 0.010 0.989 0.005 -ALB C16 N4 single 1.455 0.020 1.455 0.020 -ALB H162 C16 single 1.089 0.010 0.989 0.005 -ALB H161 C16 single 1.089 0.010 0.989 0.005 -ALB C17 N5 single 1.455 0.020 1.455 0.020 -ALB H172 C17 single 1.089 0.010 0.989 0.005 -ALB H171 C17 single 1.089 0.010 0.989 0.005 -ALB H183 C18 single 1.089 0.010 0.989 0.005 -ALB H182 C18 single 1.089 0.010 0.989 0.005 -ALB H181 C18 single 1.089 0.010 0.989 0.005 -ALB H193 C19 single 1.089 0.010 0.989 0.005 -ALB H192 C19 single 1.089 0.010 0.989 0.005 -ALB H191 C19 single 1.089 0.010 0.989 0.005 -ALB H203 C20 single 1.089 0.010 0.989 0.005 -ALB H202 C20 single 1.089 0.010 0.989 0.005 -ALB H201 C20 single 1.089 0.010 0.989 0.005 -ALB C21 N6 single 1.330 0.020 1.330 0.020 -ALB O9 C21 double 1.220 0.020 1.220 0.020 -ALB C23 C22 single 1.524 0.020 1.524 0.020 -ALB C22 C24 single 1.500 0.020 1.500 0.020 -ALB N6 C22 single 1.450 0.020 1.450 0.020 -ALB H22 C22 single 1.089 0.010 0.989 0.005 -ALB O10 C23 single 1.432 0.020 1.432 0.020 -ALB H232 C23 single 1.089 0.010 0.989 0.005 -ALB H231 C23 single 1.089 0.010 0.989 0.005 -ALB C24 N7 single 1.330 0.020 1.330 0.020 -ALB O11 C24 double 1.220 0.020 1.220 0.020 -ALB C26 C25 single 1.500 0.020 1.500 0.020 -ALB C25 C27 single 1.524 0.020 1.524 0.020 -ALB N7 C25 single 1.450 0.020 1.450 0.020 -ALB H25 C25 single 1.089 0.010 0.989 0.005 -ALB O12 C26 deloc 1.250 0.020 1.250 0.020 -ALB O13 C26 deloc 1.250 0.020 1.250 0.020 -ALB C27 C31 single 1.524 0.020 1.524 0.020 -ALB O14 C27 single 1.432 0.020 1.432 0.020 -ALB H27 C27 single 1.089 0.010 0.989 0.005 -ALB C28 C29 single 1.524 0.020 1.524 0.020 -ALB C28 C31 single 1.524 0.020 1.524 0.020 -ALB O18 C28 single 1.432 0.020 1.432 0.020 -ALB H28 C28 single 1.089 0.010 0.989 0.005 -ALB C29 C30 single 1.524 0.020 1.524 0.020 -ALB O17 C29 single 1.432 0.020 1.432 0.020 -ALB H29 C29 single 1.089 0.010 0.989 0.005 -ALB S C30 single 1.765 0.020 1.765 0.020 -ALB C30 N9 single 1.465 0.020 1.465 0.020 -ALB H30 C30 single 1.089 0.010 0.989 0.005 -ALB C31 S single 1.765 0.020 1.765 0.020 -ALB H31 C31 single 1.089 0.010 0.989 0.005 -ALB C32 N8 single 1.410 0.020 1.410 0.020 -ALB C32 N9 single 1.410 0.020 1.410 0.020 -ALB O15 C32 double 1.250 0.020 1.250 0.020 -ALB C33 C35 double 1.390 0.020 1.390 0.020 -ALB N9 C33 single 1.337 0.020 1.337 0.020 -ALB H33 C33 single 1.082 0.013 0.975 0.010 -ALB C35 C34 single 1.390 0.020 1.390 0.020 -ALB N8 C34 single 1.410 0.020 1.410 0.020 -ALB C34 N11 double 1.355 0.020 1.355 0.020 -ALB H35 C35 single 1.082 0.013 0.975 0.010 -ALB C36 N8 single 1.465 0.020 1.465 0.020 -ALB H363 C36 single 1.089 0.010 0.989 0.005 -ALB H362 C36 single 1.089 0.010 0.989 0.005 -ALB H361 C36 single 1.089 0.010 0.989 0.005 -ALB N10 C37 single 1.332 0.020 1.332 0.020 -ALB N11 C37 single 1.330 0.020 1.330 0.020 -ALB C37 O16 double 1.220 0.020 1.220 0.020 -ALB O1 FE single 1.870 0.020 1.870 0.020 -ALB O3 FE single 1.870 0.020 1.870 0.020 -ALB O5 FE single 1.870 0.020 1.870 0.020 -ALB FE O6 single 1.870 0.020 1.870 0.020 -ALB O7 FE single 1.870 0.020 1.870 0.020 -ALB O8 FE single 1.870 0.020 1.870 0.020 -ALB H1 N1 single 1.016 0.010 0.899 0.007 -ALB H2 N2 single 1.016 0.010 0.899 0.007 -ALB O6 N3 single 1.255 0.020 1.255 0.020 -ALB N4 O7 single 1.255 0.020 1.255 0.020 -ALB N5 O8 single 1.255 0.020 1.255 0.020 -ALB H6N N6 single 1.016 0.010 0.899 0.007 -ALB H7N1 N7 single 1.016 0.010 0.899 0.007 -ALB H1N3 N10 single 1.016 0.010 0.899 0.007 -ALB H1N2 N10 single 1.016 0.010 0.899 0.007 -ALB H1N4 N12 single 1.036 0.016 0.914 0.007 -ALB H1N5 N12 single 1.036 0.016 0.914 0.007 -ALB H10 O10 single 0.970 0.012 0.839 0.014 -ALB H14 O14 single 0.970 0.012 0.839 0.014 -ALB H17 O17 single 0.970 0.012 0.839 0.014 -ALB H18 O18 single 0.970 0.012 0.839 0.014 +ALB FE O1 SINGLE n 2.02 0.02 2.02 0.02 +ALB FE O3 SINGLE n 2.02 0.02 2.02 0.02 +ALB FE O5 SINGLE n 2.02 0.02 2.02 0.02 +ALB FE O6 SINGLE n 2.02 0.02 2.02 0.02 +ALB FE O7 SINGLE n 2.02 0.02 2.02 0.02 +ALB FE O8 SINGLE n 2.02 0.02 2.02 0.02 +ALB C1 C19 SINGLE n 1.503 0.0198 1.503 0.0198 +ALB C1 N3 SINGLE n 1.336 0.0134 1.336 0.0134 +ALB C1 O1 DOUBLE n 1.229 0.0152 1.229 0.0152 +ALB C2 C7 SINGLE n 1.529 0.0100 1.529 0.0100 +ALB C2 N1 SINGLE n 1.338 0.0100 1.338 0.0100 +ALB C2 O2 DOUBLE n 1.235 0.0159 1.235 0.0159 +ALB C3 C18 SINGLE n 1.503 0.0198 1.503 0.0198 +ALB C3 N4 SINGLE n 1.336 0.0134 1.336 0.0134 +ALB C3 O3 DOUBLE n 1.229 0.0152 1.229 0.0152 +ALB C4 C8 SINGLE n 1.525 0.0100 1.525 0.0100 +ALB C4 N2 SINGLE n 1.343 0.0102 1.343 0.0102 +ALB C4 O4 DOUBLE n 1.227 0.0169 1.227 0.0169 +ALB C5 C20 SINGLE n 1.503 0.0198 1.503 0.0198 +ALB C5 N5 SINGLE n 1.336 0.0134 1.336 0.0134 +ALB C5 O5 DOUBLE n 1.229 0.0152 1.229 0.0152 +ALB C6 C9 SINGLE n 1.532 0.0105 1.532 0.0105 +ALB C6 C21 SINGLE n 1.529 0.0100 1.529 0.0100 +ALB C6 N1 SINGLE n 1.451 0.0100 1.451 0.0100 +ALB C7 C10 SINGLE n 1.532 0.0105 1.532 0.0105 +ALB C7 N2 SINGLE n 1.451 0.0100 1.451 0.0100 +ALB C8 C11 SINGLE n 1.533 0.0100 1.533 0.0100 +ALB C8 N12 SINGLE n 1.487 0.0100 1.487 0.0100 +ALB C9 C12 SINGLE n 1.520 0.0200 1.520 0.0200 +ALB C10 C13 SINGLE n 1.520 0.0200 1.520 0.0200 +ALB C11 C14 SINGLE n 1.522 0.0100 1.522 0.0100 +ALB C12 C15 SINGLE n 1.521 0.0200 1.521 0.0200 +ALB C13 C16 SINGLE n 1.521 0.0200 1.521 0.0200 +ALB C14 C17 SINGLE n 1.521 0.0200 1.521 0.0200 +ALB C15 N3 SINGLE n 1.455 0.0111 1.455 0.0111 +ALB C16 N4 SINGLE n 1.455 0.0111 1.455 0.0111 +ALB C17 N5 SINGLE n 1.455 0.0111 1.455 0.0111 +ALB C21 N6 SINGLE n 1.338 0.0100 1.338 0.0100 +ALB C21 O9 DOUBLE n 1.235 0.0159 1.235 0.0159 +ALB C22 C23 SINGLE n 1.525 0.0114 1.525 0.0114 +ALB C22 C24 SINGLE n 1.529 0.0100 1.529 0.0100 +ALB C22 N6 SINGLE n 1.455 0.0100 1.455 0.0100 +ALB C23 O10 SINGLE n 1.419 0.0157 1.419 0.0157 +ALB C24 N7 SINGLE n 1.338 0.0100 1.338 0.0100 +ALB C24 O11 DOUBLE n 1.235 0.0159 1.235 0.0159 +ALB C25 C26 SINGLE n 1.538 0.0100 1.538 0.0100 +ALB C25 C27 SINGLE n 1.516 0.0200 1.516 0.0200 +ALB C25 N7 SINGLE n 1.455 0.0100 1.455 0.0100 +ALB C26 O12 SINGLE n 1.252 0.0173 1.252 0.0173 +ALB C26 O13 DOUBLE n 1.252 0.0173 1.252 0.0173 +ALB C27 C31 SINGLE n 1.522 0.0114 1.522 0.0114 +ALB C27 O14 SINGLE n 1.427 0.0184 1.427 0.0184 +ALB C28 C29 SINGLE n 1.531 0.0119 1.531 0.0119 +ALB C28 C31 SINGLE n 1.534 0.0100 1.534 0.0100 +ALB C28 O18 SINGLE n 1.421 0.0100 1.421 0.0100 +ALB C29 C30 SINGLE n 1.530 0.0130 1.530 0.0130 +ALB C29 O17 SINGLE n 1.415 0.0100 1.415 0.0100 +ALB C30 S SINGLE n 1.830 0.0192 1.830 0.0192 +ALB C30 N9 SINGLE n 1.488 0.0151 1.488 0.0151 +ALB C31 S SINGLE n 1.832 0.0100 1.832 0.0100 +ALB C32 N8 SINGLE n 1.379 0.0100 1.379 0.0100 +ALB C32 N9 SINGLE n 1.373 0.0185 1.373 0.0185 +ALB C32 O15 DOUBLE n 1.216 0.0113 1.216 0.0113 +ALB C33 C35 DOUBLE n 1.342 0.0100 1.342 0.0100 +ALB C33 N9 SINGLE n 1.369 0.0100 1.369 0.0100 +ALB C34 C35 SINGLE n 1.395 0.0200 1.395 0.0200 +ALB C34 N8 SINGLE n 1.384 0.0151 1.384 0.0151 +ALB C34 N11 DOUBLE n 1.363 0.0200 1.363 0.0200 +ALB C36 N8 SINGLE n 1.468 0.0107 1.468 0.0107 +ALB C37 N10 SINGLE n 1.329 0.0200 1.329 0.0200 +ALB C37 N11 SINGLE n 1.301 0.0200 1.301 0.0200 +ALB C37 O16 DOUBLE n 1.206 0.0148 1.206 0.0148 +ALB N3 O6 SINGLE n 1.298 0.0200 1.298 0.0200 +ALB N4 O7 SINGLE n 1.298 0.0200 1.298 0.0200 +ALB N5 O8 SINGLE n 1.298 0.0200 1.298 0.0200 +ALB C6 H6 SINGLE n 1.092 0.0100 0.995 0.0153 +ALB C7 H7 SINGLE n 1.092 0.0100 0.995 0.0153 +ALB C8 H8 SINGLE n 1.092 0.0100 0.991 0.0200 +ALB C9 H92 SINGLE n 1.092 0.0100 0.980 0.0200 +ALB C9 H91 SINGLE n 1.092 0.0100 0.980 0.0200 +ALB C10 H102 SINGLE n 1.092 0.0100 0.980 0.0200 +ALB C10 H101 SINGLE n 1.092 0.0100 0.980 0.0200 +ALB C11 H112 SINGLE n 1.092 0.0100 0.981 0.0141 +ALB C11 H111 SINGLE n 1.092 0.0100 0.981 0.0141 +ALB C12 H122 SINGLE n 1.092 0.0100 0.982 0.0161 +ALB C12 H121 SINGLE n 1.092 0.0100 0.982 0.0161 +ALB C13 H132 SINGLE n 1.092 0.0100 0.982 0.0161 +ALB C13 H131 SINGLE n 1.092 0.0100 0.982 0.0161 +ALB C14 H142 SINGLE n 1.092 0.0100 0.982 0.0161 +ALB C14 H141 SINGLE n 1.092 0.0100 0.982 0.0161 +ALB C15 H152 SINGLE n 1.092 0.0100 0.965 0.0200 +ALB C15 H151 SINGLE n 1.092 0.0100 0.965 0.0200 +ALB C16 H162 SINGLE n 1.092 0.0100 0.965 0.0200 +ALB C16 H161 SINGLE n 1.092 0.0100 0.965 0.0200 +ALB C17 H172 SINGLE n 1.092 0.0100 0.965 0.0200 +ALB C17 H171 SINGLE n 1.092 0.0100 0.965 0.0200 +ALB C18 H183 SINGLE n 1.092 0.0100 0.969 0.0173 +ALB C18 H182 SINGLE n 1.092 0.0100 0.969 0.0173 +ALB C18 H181 SINGLE n 1.092 0.0100 0.969 0.0173 +ALB C19 H193 SINGLE n 1.092 0.0100 0.969 0.0173 +ALB C19 H192 SINGLE n 1.092 0.0100 0.969 0.0173 +ALB C19 H191 SINGLE n 1.092 0.0100 0.969 0.0173 +ALB C20 H203 SINGLE n 1.092 0.0100 0.969 0.0173 +ALB C20 H202 SINGLE n 1.092 0.0100 0.969 0.0173 +ALB C20 H201 SINGLE n 1.092 0.0100 0.969 0.0173 +ALB C22 H22 SINGLE n 1.092 0.0100 0.999 0.0200 +ALB C23 H232 SINGLE n 1.092 0.0100 0.983 0.0200 +ALB C23 H231 SINGLE n 1.092 0.0100 0.983 0.0200 +ALB C25 H25 SINGLE n 1.092 0.0100 0.991 0.0200 +ALB C27 H27 SINGLE n 1.092 0.0100 0.992 0.0200 +ALB C28 H28 SINGLE n 1.092 0.0100 0.992 0.0200 +ALB C29 H29 SINGLE n 1.092 0.0100 0.988 0.0200 +ALB C30 H30 SINGLE n 1.092 0.0100 0.990 0.0156 +ALB C31 H31 SINGLE n 1.092 0.0100 0.988 0.0184 +ALB C33 H33 SINGLE n 1.085 0.0150 0.938 0.0200 +ALB C35 H35 SINGLE n 1.085 0.0150 0.939 0.0200 +ALB C36 H363 SINGLE n 1.092 0.0100 0.971 0.0200 +ALB C36 H362 SINGLE n 1.092 0.0100 0.971 0.0200 +ALB C36 H361 SINGLE n 1.092 0.0100 0.971 0.0200 +ALB N1 H1 SINGLE n 1.013 0.0120 0.872 0.0200 +ALB N2 H2 SINGLE n 1.013 0.0120 0.872 0.0200 +ALB N6 H6N SINGLE n 1.013 0.0120 0.872 0.0200 +ALB N7 H7N1 SINGLE n 1.013 0.0120 0.872 0.0200 +ALB N10 H1N3 SINGLE n 1.013 0.0120 0.886 0.0200 +ALB N10 H1N2 SINGLE n 1.013 0.0120 0.886 0.0200 +ALB N12 H1N4 SINGLE n 1.018 0.0520 0.902 0.0102 +ALB N12 H1N5 SINGLE n 1.018 0.0520 0.902 0.0102 +ALB N12 H SINGLE n 1.018 0.0520 0.902 0.0102 +ALB O10 H10 SINGLE n 0.972 0.0180 0.846 0.0200 +ALB O14 H14 SINGLE n 0.972 0.0180 0.864 0.0200 +ALB O17 H17 SINGLE n 0.972 0.0180 0.839 0.0200 +ALB O18 H18 SINGLE n 0.972 0.0180 0.839 0.0200 loop_ _chem_comp_angle.comp_id @@ -432,249 +566,252 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ALB O16 C37 N10 123.000 3.000 -ALB O16 C37 N11 123.000 3.000 -ALB N10 C37 N11 120.000 3.000 -ALB C37 N10 H1N2 120.000 3.000 -ALB C37 N10 H1N3 120.000 3.000 -ALB H1N2 N10 H1N3 120.000 3.000 -ALB C37 N11 C34 120.000 3.000 -ALB N11 C34 N8 120.000 3.000 -ALB N11 C34 C35 120.000 3.000 -ALB N8 C34 C35 120.000 3.000 -ALB C34 N8 C36 120.000 3.000 -ALB C34 N8 C32 120.000 3.000 -ALB C36 N8 C32 120.000 3.000 -ALB N8 C36 H361 109.470 3.000 -ALB N8 C36 H362 109.470 3.000 -ALB N8 C36 H363 109.470 3.000 -ALB H361 C36 H362 109.470 3.000 -ALB H361 C36 H363 109.470 3.000 -ALB H362 C36 H363 109.470 3.000 -ALB C34 C35 H35 120.000 3.000 -ALB C34 C35 C33 120.000 3.000 -ALB H35 C35 C33 120.000 3.000 -ALB C35 C33 H33 120.000 3.000 -ALB C35 C33 N9 120.000 3.000 -ALB H33 C33 N9 120.000 3.000 -ALB C33 N9 C32 120.000 3.000 -ALB C33 N9 C30 120.000 3.000 -ALB C32 N9 C30 120.000 3.000 -ALB N9 C32 O15 120.000 3.000 -ALB N9 C32 N8 120.000 3.000 -ALB O15 C32 N8 120.000 3.000 -ALB N9 C30 H30 109.470 3.000 -ALB N9 C30 C29 109.470 3.000 -ALB N9 C30 S 109.500 3.000 -ALB H30 C30 C29 108.340 3.000 -ALB H30 C30 S 109.500 3.000 -ALB C29 C30 S 109.500 3.000 -ALB C30 C29 H29 108.340 3.000 -ALB C30 C29 O17 109.470 3.000 -ALB C30 C29 C28 111.000 3.000 -ALB H29 C29 O17 109.470 3.000 -ALB H29 C29 C28 108.340 3.000 -ALB O17 C29 C28 109.470 3.000 -ALB C29 O17 H17 109.470 3.000 -ALB C30 S C31 97.351 3.000 -ALB S C31 H31 109.500 3.000 -ALB S C31 C28 109.500 3.000 -ALB S C31 C27 109.500 3.000 -ALB H31 C31 C28 108.340 3.000 -ALB H31 C31 C27 108.340 3.000 -ALB C28 C31 C27 111.000 3.000 -ALB C31 C28 H28 108.340 3.000 -ALB C31 C28 O18 109.470 3.000 -ALB C31 C28 C29 111.000 3.000 -ALB H28 C28 O18 109.470 3.000 -ALB H28 C28 C29 108.340 3.000 -ALB O18 C28 C29 109.470 3.000 -ALB C28 O18 H18 109.470 3.000 -ALB C31 C27 H27 108.340 3.000 -ALB C31 C27 O14 109.470 3.000 -ALB C31 C27 C25 111.000 3.000 -ALB H27 C27 O14 109.470 3.000 -ALB H27 C27 C25 108.340 3.000 -ALB O14 C27 C25 109.470 3.000 -ALB C27 O14 H14 109.470 3.000 -ALB C27 C25 H25 108.340 3.000 -ALB C27 C25 C26 109.470 3.000 -ALB C27 C25 N7 110.000 3.000 -ALB H25 C25 C26 108.810 3.000 -ALB H25 C25 N7 108.550 3.000 -ALB C26 C25 N7 111.600 3.000 -ALB C25 C26 O13 118.500 3.000 -ALB C25 C26 O12 118.500 3.000 -ALB O13 C26 O12 123.000 3.000 -ALB C25 N7 H7N1 118.500 3.000 -ALB C25 N7 C24 121.500 3.000 -ALB H7N1 N7 C24 120.000 3.000 -ALB N7 C24 O11 123.000 3.000 -ALB N7 C24 C22 116.500 3.000 -ALB O11 C24 C22 120.500 3.000 -ALB C24 C22 H22 108.810 3.000 -ALB C24 C22 C23 109.470 3.000 -ALB C24 C22 N6 111.600 3.000 -ALB H22 C22 C23 108.340 3.000 -ALB H22 C22 N6 108.550 3.000 -ALB C23 C22 N6 110.000 3.000 -ALB C22 C23 H232 109.470 3.000 -ALB C22 C23 H231 109.470 3.000 -ALB C22 C23 O10 109.470 3.000 -ALB H232 C23 H231 107.900 3.000 -ALB H232 C23 O10 109.470 3.000 -ALB H231 C23 O10 109.470 3.000 -ALB C23 O10 H10 109.470 3.000 -ALB C22 N6 H6N 118.500 3.000 -ALB C22 N6 C21 121.500 3.000 -ALB H6N N6 C21 120.000 3.000 -ALB N6 C21 O9 123.000 3.000 -ALB N6 C21 C6 116.500 3.000 -ALB O9 C21 C6 120.500 3.000 -ALB C21 C6 H6 108.810 3.000 -ALB C21 C6 N1 111.600 3.000 -ALB C21 C6 C9 109.470 3.000 -ALB H6 C6 N1 108.550 3.000 -ALB H6 C6 C9 108.340 3.000 -ALB N1 C6 C9 110.000 3.000 -ALB C6 N1 H1 118.500 3.000 -ALB C6 N1 C2 121.500 3.000 -ALB H1 N1 C2 120.000 3.000 -ALB N1 C2 O2 123.000 3.000 -ALB N1 C2 C7 116.500 3.000 -ALB O2 C2 C7 120.500 3.000 -ALB C6 C9 H92 109.470 3.000 -ALB C6 C9 H91 109.470 3.000 -ALB C6 C9 C12 111.000 3.000 -ALB H92 C9 H91 107.900 3.000 -ALB H92 C9 C12 109.470 3.000 -ALB H91 C9 C12 109.470 3.000 -ALB C9 C12 H122 109.470 3.000 -ALB C9 C12 H121 109.470 3.000 -ALB C9 C12 C15 111.000 3.000 -ALB H122 C12 H121 107.900 3.000 -ALB H122 C12 C15 109.470 3.000 -ALB H121 C12 C15 109.470 3.000 -ALB C12 C15 H152 109.470 3.000 -ALB C12 C15 H151 109.470 3.000 -ALB C12 C15 N3 105.000 3.000 -ALB H152 C15 H151 107.900 3.000 -ALB H152 C15 N3 109.470 3.000 -ALB H151 C15 N3 109.470 3.000 -ALB C15 N3 O6 120.000 3.000 -ALB C15 N3 C1 127.000 3.000 -ALB O6 N3 C1 120.000 3.000 -ALB N3 O6 FE 120.000 3.000 -ALB O6 FE O1 90.000 3.000 -ALB O6 FE O3 90.000 3.000 -ALB O6 FE O5 90.000 3.000 -ALB O6 FE O8 180.000 3.000 -ALB O6 FE O7 90.000 3.000 -ALB O1 FE O3 180.000 3.000 -ALB O1 FE O5 90.000 3.000 -ALB O3 FE O5 90.000 3.000 -ALB O1 FE O8 90.000 3.000 -ALB O3 FE O8 90.000 3.000 -ALB O5 FE O8 90.000 3.000 -ALB O1 FE O7 90.000 3.000 -ALB O3 FE O7 90.000 3.000 -ALB O5 FE O7 180.000 3.000 -ALB O8 FE O7 90.000 3.000 -ALB FE O1 C1 120.000 3.000 -ALB O1 C1 C19 120.000 3.000 -ALB O1 C1 N3 120.000 3.000 -ALB C19 C1 N3 116.500 3.000 -ALB C1 C19 H191 109.470 3.000 -ALB C1 C19 H192 109.470 3.000 -ALB C1 C19 H193 109.470 3.000 -ALB H191 C19 H192 109.470 3.000 -ALB H191 C19 H193 109.470 3.000 -ALB H192 C19 H193 109.470 3.000 -ALB FE O3 C3 120.000 3.000 -ALB O3 C3 C18 120.000 3.000 -ALB O3 C3 N4 120.000 3.000 -ALB C18 C3 N4 116.500 3.000 -ALB C3 C18 H181 109.470 3.000 -ALB C3 C18 H182 109.470 3.000 -ALB C3 C18 H183 109.470 3.000 -ALB H181 C18 H182 109.470 3.000 -ALB H181 C18 H183 109.470 3.000 -ALB H182 C18 H183 109.470 3.000 -ALB FE O5 C5 120.000 3.000 -ALB O5 C5 C20 120.000 3.000 -ALB O5 C5 N5 120.000 3.000 -ALB C20 C5 N5 116.500 3.000 -ALB C5 C20 H201 109.470 3.000 -ALB C5 C20 H202 109.470 3.000 -ALB C5 C20 H203 109.470 3.000 -ALB H201 C20 H202 109.470 3.000 -ALB H201 C20 H203 109.470 3.000 -ALB H202 C20 H203 109.470 3.000 -ALB FE O8 N5 120.000 3.000 -ALB O8 N5 C17 120.000 3.000 -ALB O8 N5 C5 120.000 3.000 -ALB C17 N5 C5 127.000 3.000 -ALB N5 C17 H172 109.470 3.000 -ALB N5 C17 H171 109.470 3.000 -ALB N5 C17 C14 105.000 3.000 -ALB H172 C17 H171 107.900 3.000 -ALB H172 C17 C14 109.470 3.000 -ALB H171 C17 C14 109.470 3.000 -ALB C17 C14 H142 109.470 3.000 -ALB C17 C14 H141 109.470 3.000 -ALB C17 C14 C11 111.000 3.000 -ALB H142 C14 H141 107.900 3.000 -ALB H142 C14 C11 109.470 3.000 -ALB H141 C14 C11 109.470 3.000 -ALB C14 C11 H112 109.470 3.000 -ALB C14 C11 H111 109.470 3.000 -ALB C14 C11 C8 111.000 3.000 -ALB H112 C11 H111 107.900 3.000 -ALB H112 C11 C8 109.470 3.000 -ALB H111 C11 C8 109.470 3.000 -ALB C11 C8 H8 108.340 3.000 -ALB C11 C8 N12 109.470 3.000 -ALB C11 C8 C4 109.470 3.000 -ALB H8 C8 N12 109.470 3.000 -ALB H8 C8 C4 108.810 3.000 -ALB N12 C8 C4 109.470 3.000 -ALB C8 N12 H1N5 120.000 3.000 -ALB C8 N12 H1N4 120.000 3.000 -ALB H1N5 N12 H1N4 120.000 3.000 -ALB FE O7 N4 120.000 3.000 -ALB O7 N4 C16 120.000 3.000 -ALB O7 N4 C3 120.000 3.000 -ALB C16 N4 C3 127.000 3.000 -ALB N4 C16 H162 109.470 3.000 -ALB N4 C16 H161 109.470 3.000 -ALB N4 C16 C13 105.000 3.000 -ALB H162 C16 H161 107.900 3.000 -ALB H162 C16 C13 109.470 3.000 -ALB H161 C16 C13 109.470 3.000 -ALB C16 C13 H132 109.470 3.000 -ALB C16 C13 H131 109.470 3.000 -ALB C16 C13 C10 111.000 3.000 -ALB H132 C13 H131 107.900 3.000 -ALB H132 C13 C10 109.470 3.000 -ALB H131 C13 C10 109.470 3.000 -ALB C13 C10 H102 109.470 3.000 -ALB C13 C10 H101 109.470 3.000 -ALB C13 C10 C7 111.000 3.000 -ALB H102 C10 H101 107.900 3.000 -ALB H102 C10 C7 109.470 3.000 -ALB H101 C10 C7 109.470 3.000 -ALB C10 C7 H7 108.340 3.000 -ALB C10 C7 N2 110.000 3.000 -ALB C10 C7 C2 109.470 3.000 -ALB H7 C7 N2 108.550 3.000 -ALB H7 C7 C2 108.810 3.000 -ALB N2 C7 C2 111.600 3.000 -ALB C7 N2 H2 118.500 3.000 -ALB C7 N2 C4 121.500 3.000 -ALB H2 N2 C4 120.000 3.000 -ALB N2 C4 O4 123.000 3.000 -ALB N2 C4 C8 116.500 3.000 -ALB O4 C4 C8 120.500 3.000 +ALB FE O1 C1 109.47 5.0 +ALB FE O3 C3 109.47 5.0 +ALB FE O5 C5 109.47 5.0 +ALB FE O6 N3 109.47 5.0 +ALB FE O7 N4 109.47 5.0 +ALB FE O8 N5 109.47 5.0 +ALB C19 C1 N3 115.369 3.00 +ALB C19 C1 O1 122.227 1.50 +ALB N3 C1 O1 122.404 1.73 +ALB C7 C2 N1 116.628 2.03 +ALB C7 C2 O2 120.475 1.57 +ALB N1 C2 O2 122.897 1.50 +ALB C18 C3 N4 115.369 3.00 +ALB C18 C3 O3 122.227 1.50 +ALB N4 C3 O3 122.404 1.73 +ALB C8 C4 N2 115.737 1.50 +ALB C8 C4 O4 120.947 1.50 +ALB N2 C4 O4 123.316 1.50 +ALB C20 C5 N5 115.369 3.00 +ALB C20 C5 O5 122.227 1.50 +ALB N5 C5 O5 122.404 1.73 +ALB C9 C6 C21 110.499 3.00 +ALB C9 C6 N1 110.740 2.58 +ALB C9 C6 H6 108.286 1.50 +ALB C21 C6 N1 111.523 3.00 +ALB C21 C6 H6 107.861 1.50 +ALB N1 C6 H6 107.845 1.50 +ALB C2 C7 C10 110.499 3.00 +ALB C2 C7 N2 111.523 3.00 +ALB C2 C7 H7 107.861 1.50 +ALB C10 C7 N2 110.740 2.58 +ALB C10 C7 H7 108.286 1.50 +ALB N2 C7 H7 107.845 1.50 +ALB C4 C8 C11 112.883 2.29 +ALB C4 C8 N12 107.364 1.50 +ALB C4 C8 H8 108.962 1.50 +ALB C11 C8 N12 111.102 1.50 +ALB C11 C8 H8 109.812 3.00 +ALB N12 C8 H8 109.127 1.50 +ALB C6 C9 C12 113.119 3.00 +ALB C6 C9 H92 108.732 1.50 +ALB C6 C9 H91 108.732 1.50 +ALB C12 C9 H92 108.721 1.50 +ALB C12 C9 H91 108.721 1.50 +ALB H92 C9 H91 107.655 1.50 +ALB C7 C10 C13 113.119 3.00 +ALB C7 C10 H102 108.732 1.50 +ALB C7 C10 H101 108.732 1.50 +ALB C13 C10 H102 108.721 1.50 +ALB C13 C10 H101 108.721 1.50 +ALB H102 C10 H101 107.655 1.50 +ALB C8 C11 C14 114.440 2.63 +ALB C8 C11 H112 108.583 1.50 +ALB C8 C11 H111 108.583 1.50 +ALB C14 C11 H112 108.721 1.50 +ALB C14 C11 H111 108.721 1.50 +ALB H112 C11 H111 107.655 1.50 +ALB C9 C12 C15 114.822 3.00 +ALB C9 C12 H122 109.216 1.64 +ALB C9 C12 H121 109.216 1.64 +ALB C15 C12 H122 108.518 1.50 +ALB C15 C12 H121 108.518 1.50 +ALB H122 C12 H121 107.958 2.23 +ALB C10 C13 C16 114.822 3.00 +ALB C10 C13 H132 109.216 1.64 +ALB C10 C13 H131 109.216 1.64 +ALB C16 C13 H132 108.518 1.50 +ALB C16 C13 H131 108.518 1.50 +ALB H132 C13 H131 107.958 2.23 +ALB C11 C14 C17 114.822 3.00 +ALB C11 C14 H142 109.216 1.64 +ALB C11 C14 H141 109.216 1.64 +ALB C17 C14 H142 108.518 1.50 +ALB C17 C14 H141 108.518 1.50 +ALB H142 C14 H141 107.958 2.23 +ALB C12 C15 N3 112.266 2.83 +ALB C12 C15 H152 109.148 1.50 +ALB C12 C15 H151 109.148 1.50 +ALB N3 C15 H152 109.678 1.50 +ALB N3 C15 H151 109.678 1.50 +ALB H152 C15 H151 108.421 1.50 +ALB C13 C16 N4 112.266 2.83 +ALB C13 C16 H162 109.148 1.50 +ALB C13 C16 H161 109.148 1.50 +ALB N4 C16 H162 109.678 1.50 +ALB N4 C16 H161 109.678 1.50 +ALB H162 C16 H161 108.421 1.50 +ALB C14 C17 N5 112.266 2.83 +ALB C14 C17 H172 109.148 1.50 +ALB C14 C17 H171 109.148 1.50 +ALB N5 C17 H172 109.678 1.50 +ALB N5 C17 H171 109.678 1.50 +ALB H172 C17 H171 108.421 1.50 +ALB C3 C18 H183 109.439 1.50 +ALB C3 C18 H182 109.439 1.50 +ALB C3 C18 H181 109.439 1.50 +ALB H183 C18 H182 109.363 2.66 +ALB H183 C18 H181 109.363 2.66 +ALB H182 C18 H181 109.363 2.66 +ALB C1 C19 H193 109.439 1.50 +ALB C1 C19 H192 109.439 1.50 +ALB C1 C19 H191 109.439 1.50 +ALB H193 C19 H192 109.363 2.66 +ALB H193 C19 H191 109.363 2.66 +ALB H192 C19 H191 109.363 2.66 +ALB C5 C20 H203 109.439 1.50 +ALB C5 C20 H202 109.439 1.50 +ALB C5 C20 H201 109.439 1.50 +ALB H203 C20 H202 109.363 2.66 +ALB H203 C20 H201 109.363 2.66 +ALB H202 C20 H201 109.363 2.66 +ALB C6 C21 N6 116.628 2.03 +ALB C6 C21 O9 120.475 1.57 +ALB N6 C21 O9 122.897 1.50 +ALB C23 C22 C24 110.313 2.56 +ALB C23 C22 N6 111.304 2.34 +ALB C23 C22 H22 108.781 1.50 +ALB C24 C22 N6 111.760 3.00 +ALB C24 C22 H22 108.157 1.50 +ALB N6 C22 H22 107.119 1.50 +ALB C22 C23 O10 111.184 3.00 +ALB C22 C23 H232 109.427 1.50 +ALB C22 C23 H231 109.427 1.50 +ALB O10 C23 H232 109.353 1.50 +ALB O10 C23 H231 109.353 1.50 +ALB H232 C23 H231 108.095 1.88 +ALB C22 C24 N7 116.666 1.50 +ALB C22 C24 O11 120.492 1.77 +ALB N7 C24 O11 122.841 1.50 +ALB C26 C25 C27 110.158 1.50 +ALB C26 C25 N7 111.439 3.00 +ALB C26 C25 H25 108.015 1.50 +ALB C27 C25 N7 110.772 3.00 +ALB C27 C25 H25 107.986 1.50 +ALB N7 C25 H25 108.138 1.50 +ALB C25 C26 O12 117.277 3.00 +ALB C25 C26 O13 117.277 3.00 +ALB O12 C26 O13 125.447 1.50 +ALB C25 C27 C31 112.811 3.00 +ALB C25 C27 O14 109.260 3.00 +ALB C25 C27 H27 108.118 3.00 +ALB C31 C27 O14 109.381 3.00 +ALB C31 C27 H27 108.572 1.50 +ALB O14 C27 H27 108.513 1.50 +ALB C29 C28 C31 102.570 1.50 +ALB C29 C28 O18 112.059 3.00 +ALB C29 C28 H28 110.368 2.92 +ALB C31 C28 O18 110.822 3.00 +ALB C31 C28 H28 110.702 2.57 +ALB O18 C28 H28 110.239 3.00 +ALB C28 C29 C30 102.087 1.50 +ALB C28 C29 O17 112.059 3.00 +ALB C28 C29 H29 110.368 2.92 +ALB C30 C29 O17 110.776 3.00 +ALB C30 C29 H29 110.510 3.00 +ALB O17 C29 H29 110.239 3.00 +ALB C29 C30 S 106.697 3.00 +ALB C29 C30 N9 112.387 3.00 +ALB C29 C30 H30 110.010 2.80 +ALB S C30 N9 109.471 3.00 +ALB S C30 H30 108.102 1.85 +ALB N9 C30 H30 108.766 2.45 +ALB C27 C31 C28 115.746 1.88 +ALB C27 C31 S 111.664 3.00 +ALB C27 C31 H31 109.375 1.50 +ALB C28 C31 S 106.697 3.00 +ALB C28 C31 H31 109.169 1.50 +ALB S C31 H31 108.083 3.00 +ALB N8 C32 N9 119.328 3.00 +ALB N8 C32 O15 119.807 1.50 +ALB N9 C32 O15 120.865 1.50 +ALB C35 C33 N9 121.413 1.50 +ALB C35 C33 H33 119.727 1.50 +ALB N9 C33 H33 118.859 2.60 +ALB C35 C34 N8 117.774 1.50 +ALB C35 C34 N11 127.987 1.50 +ALB N8 C34 N11 114.239 1.50 +ALB C33 C35 C34 119.746 1.90 +ALB C33 C35 H35 120.655 1.50 +ALB C34 C35 H35 119.598 2.01 +ALB N8 C36 H363 109.444 1.50 +ALB N8 C36 H362 109.444 1.50 +ALB N8 C36 H361 109.444 1.50 +ALB H363 C36 H362 109.444 1.72 +ALB H363 C36 H361 109.444 1.72 +ALB H362 C36 H361 109.444 1.72 +ALB N10 C37 N11 115.358 3.00 +ALB N10 C37 O16 122.736 3.00 +ALB N11 C37 O16 121.906 1.50 +ALB C30 S C31 92.263 3.00 +ALB C2 N1 C6 121.281 2.58 +ALB C2 N1 H1 119.282 3.00 +ALB C6 N1 H1 119.437 1.59 +ALB C4 N2 C7 121.281 2.58 +ALB C4 N2 H2 119.282 3.00 +ALB C7 N2 H2 119.437 1.59 +ALB C1 N3 C15 122.479 3.00 +ALB C1 N3 O6 122.663 1.50 +ALB C15 N3 O6 114.858 2.93 +ALB C3 N4 C16 122.479 3.00 +ALB C3 N4 O7 122.663 1.50 +ALB C16 N4 O7 114.858 2.93 +ALB C5 N5 C17 122.479 3.00 +ALB C5 N5 O8 122.663 1.50 +ALB C17 N5 O8 114.858 2.93 +ALB C21 N6 C22 122.253 2.64 +ALB C21 N6 H6N 119.563 3.00 +ALB C22 N6 H6N 118.184 3.00 +ALB C24 N7 C25 121.846 2.97 +ALB C24 N7 H7N1 119.241 3.00 +ALB C25 N7 H7N1 118.913 3.00 +ALB C32 N8 C34 120.749 2.56 +ALB C32 N8 C36 118.396 1.50 +ALB C34 N8 C36 120.855 1.50 +ALB C30 N9 C32 119.505 3.00 +ALB C30 N9 C33 119.505 3.00 +ALB C32 N9 C33 120.989 1.50 +ALB C37 N10 H1N3 119.704 2.75 +ALB C37 N10 H1N2 119.704 2.75 +ALB H1N3 N10 H1N2 120.591 3.00 +ALB C34 N11 C37 118.521 1.50 +ALB C8 N12 H1N4 109.819 3.00 +ALB C8 N12 H1N5 109.819 3.00 +ALB C8 N12 H 109.819 3.00 +ALB H1N4 N12 H1N5 109.032 3.00 +ALB H1N4 N12 H 109.032 3.00 +ALB H1N5 N12 H 109.032 3.00 +ALB C23 O10 H10 108.539 3.00 +ALB C27 O14 H14 108.851 3.00 +ALB C29 O17 H17 109.120 3.00 +ALB C28 O18 H18 109.120 3.00 +ALB O1 FE O3 86.83 4.11 +ALB O1 FE O5 86.83 4.11 +ALB O1 FE O6 75.7 4.37 +ALB O1 FE O7 133.24 9.2 +ALB O1 FE O8 133.24 9.2 +ALB O3 FE O5 86.83 4.11 +ALB O3 FE O6 133.24 9.2 +ALB O3 FE O7 75.7 4.37 +ALB O3 FE O8 133.24 9.2 +ALB O5 FE O6 133.24 9.2 +ALB O5 FE O7 133.24 9.2 +ALB O5 FE O8 75.7 4.37 +ALB O6 FE O7 86.83 4.11 +ALB O6 FE O8 86.83 4.11 +ALB O7 FE O8 86.83 4.11 loop_ _chem_comp_tor.comp_id @@ -686,73 +823,61 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ALB CONST_1 O16 C37 N10 H1N3 0.000 0.000 0 -ALB CONST_2 O16 C37 N11 C34 180.000 0.000 0 -ALB CONST_3 C37 N11 C34 C35 5.505 0.000 0 -ALB CONST_4 N11 C34 N8 C36 0.000 0.000 0 -ALB var_1 C34 N8 C36 H363 149.755 20.000 1 -ALB CONST_5 N11 C34 C35 C33 180.000 0.000 0 -ALB CONST_6 C34 C35 C33 N9 0.000 0.000 0 -ALB CONST_7 C35 C33 N9 C30 180.000 0.000 0 -ALB CONST_8 C33 N9 C32 O15 180.000 0.000 0 -ALB CONST_9 N9 C32 N8 C34 0.000 0.000 0 -ALB var_2 C33 N9 C30 S 60.215 20.000 1 -ALB var_3 N9 C30 C29 O17 30.000 20.000 3 -ALB var_4 C30 C29 O17 H17 -174.353 20.000 1 -ALB var_5 N9 C30 S C31 -150.000 20.000 1 -ALB var_6 C30 S C31 C27 150.000 20.000 1 -ALB var_7 S C31 C28 O18 -150.000 20.000 3 -ALB var_8 C31 C28 C29 C30 0.000 20.000 3 -ALB var_9 C31 C28 O18 H18 -179.988 20.000 1 -ALB var_10 S C31 C27 C25 66.433 20.000 3 -ALB var_11 C31 C27 O14 H14 -60.018 20.000 1 -ALB var_12 C31 C27 C25 N7 60.028 20.000 3 -ALB var_13 C27 C25 C26 O12 60.004 20.000 3 -ALB var_14 C27 C25 N7 C24 -155.003 20.000 3 -ALB CONST_10 C25 N7 C24 C22 180.000 0.000 0 -ALB var_15 N7 C24 C22 N6 179.980 20.000 3 -ALB var_16 C24 C22 C23 O10 -55.021 20.000 3 -ALB var_17 C22 C23 O10 H10 179.987 20.000 1 -ALB var_18 C24 C22 N6 C21 -155.059 20.000 3 -ALB CONST_11 C22 N6 C21 C6 180.000 0.000 0 -ALB var_19 N6 C21 C6 C9 -75.651 20.000 3 -ALB var_20 C21 C6 N1 C2 43.780 20.000 3 -ALB CONST_12 C6 N1 C2 O2 0.000 0.000 0 -ALB var_21 N1 C2 C7 C10 -155.759 20.000 3 -ALB var_22 C21 C6 C9 C12 -42.754 20.000 3 -ALB var_23 C6 C9 C12 C15 -159.618 20.000 3 -ALB var_24 C9 C12 C15 N3 93.554 20.000 3 -ALB var_25 C12 C15 N3 O6 98.090 20.000 1 -ALB var_26 C15 N3 O6 FE -150.000 20.000 1 -ALB var_27 N3 O6 FE O1 0.000 20.000 1 -ALB var_28 C1 O1 FE O6 0.000 20.000 1 -ALB var_29 FE O1 C1 C19 180.000 20.000 1 -ALB CONST_13 O1 C1 N3 C15 150.000 0.000 0 -ALB var_30 O1 C1 C19 H193 -29.949 20.000 1 -ALB var_31 C3 O3 FE O7 0.000 20.000 1 -ALB var_32 FE O3 C3 C18 180.000 20.000 1 -ALB CONST_14 O3 C3 N4 O7 30.000 0.000 0 -ALB var_33 O3 C3 C18 H183 60.457 20.000 1 -ALB var_34 C5 O5 FE O8 0.000 20.000 1 -ALB var_35 FE O5 C5 C20 180.000 20.000 1 -ALB CONST_15 O5 C5 N5 O8 0.000 0.000 0 -ALB var_36 O5 C5 C20 H203 60.698 20.000 1 -ALB var_37 N5 O8 FE O5 0.000 20.000 1 -ALB var_38 FE O8 N5 C17 150.000 20.000 1 -ALB var_39 O8 N5 C17 C14 -64.340 20.000 1 -ALB var_40 N5 C17 C14 C11 76.836 20.000 3 -ALB var_41 C17 C14 C11 C8 -161.568 20.000 3 -ALB var_42 C14 C11 C8 N12 62.112 20.000 3 -ALB var_43 C11 C8 N12 H1N4 -179.973 20.000 1 -ALB var_44 N4 O7 FE O3 0.000 20.000 1 -ALB var_45 FE O7 N4 C16 150.000 20.000 1 -ALB var_46 O7 N4 C16 C13 -1.658 20.000 1 -ALB var_47 N4 C16 C13 C10 -49.467 20.000 3 -ALB var_48 C16 C13 C10 C7 149.086 20.000 3 -ALB var_49 C13 C10 C7 N2 161.313 20.000 3 -ALB var_50 C10 C7 N2 C4 8.913 20.000 3 -ALB CONST_16 C7 N2 C4 O4 180.000 0.000 0 -ALB var_51 N2 C4 C8 C11 -105.163 20.000 3 +ALB sp2_sp3_1 N3 C1 C19 H193 0.000 20.0 6 +ALB sp2_sp2_1 C19 C1 N3 C15 180.000 5.0 2 +ALB sp3_sp3_1 C8 C11 C14 C17 180.000 10.0 3 +ALB sp3_sp3_2 C9 C12 C15 N3 180.000 10.0 3 +ALB sp3_sp3_3 C10 C13 C16 N4 180.000 10.0 3 +ALB sp3_sp3_4 C11 C14 C17 N5 180.000 10.0 3 +ALB sp2_sp3_2 C1 N3 C15 C12 120.000 20.0 6 +ALB sp2_sp3_3 C3 N4 C16 C13 120.000 20.0 6 +ALB sp2_sp3_4 C5 N5 C17 C14 120.000 20.0 6 +ALB sp2_sp2_2 C7 C2 N1 C6 180.000 5.0 2 +ALB sp2_sp3_5 N1 C2 C7 C10 0.000 20.0 6 +ALB sp2_sp2_3 C6 C21 N6 C22 180.000 5.0 2 +ALB sp3_sp3_5 C24 C22 C23 O10 180.000 10.0 3 +ALB sp2_sp3_6 N7 C24 C22 C23 0.000 20.0 6 +ALB sp2_sp3_7 C21 N6 C22 C23 0.000 20.0 6 +ALB sp3_sp3_6 C22 C23 O10 H10 180.000 10.0 3 +ALB sp2_sp2_4 C22 C24 N7 C25 180.000 5.0 2 +ALB sp2_sp3_8 O12 C26 C25 C27 0.000 20.0 6 +ALB sp3_sp3_7 C26 C25 C27 O14 -60.000 10.0 3 +ALB sp2_sp3_9 C24 N7 C25 C26 0.000 20.0 6 +ALB sp3_sp3_8 C25 C27 C31 C28 180.000 10.0 3 +ALB sp3_sp3_9 C25 C27 O14 H14 180.000 10.0 3 +ALB sp3_sp3_10 O18 C28 C29 O17 60.000 10.0 3 +ALB sp3_sp3_11 O18 C28 C31 C27 180.000 10.0 3 +ALB sp3_sp3_12 C29 C28 O18 H18 180.000 10.0 3 +ALB sp3_sp3_13 O17 C29 C30 S 180.000 10.0 3 +ALB sp3_sp3_14 C28 C29 O17 H17 180.000 10.0 3 +ALB sp3_sp3_15 C29 C30 S C31 60.000 10.0 3 +ALB sp2_sp3_10 C32 N9 C30 C29 150.000 20.0 6 +ALB sp2_sp3_11 N4 C3 C18 H183 0.000 20.0 6 +ALB sp2_sp2_5 C18 C3 N4 C16 180.000 5.0 2 +ALB sp3_sp3_16 C27 C31 S C30 180.000 10.0 3 +ALB sp2_sp2_6 O15 C32 N8 C36 0.000 5.0 1 +ALB sp2_sp2_7 O15 C32 N9 C30 0.000 5.0 1 +ALB sp2_sp2_8 N9 C33 C35 C34 0.000 5.0 1 +ALB sp2_sp2_9 C35 C33 N9 C30 180.000 5.0 1 +ALB sp2_sp2_10 N11 C34 C35 C33 180.000 5.0 1 +ALB sp2_sp2_11 N11 C34 N8 C36 0.000 5.0 1 +ALB sp2_sp2_12 C35 C34 N11 C37 180.000 5.0 2 +ALB sp2_sp3_12 C32 N8 C36 H363 150.000 20.0 6 +ALB sp2_sp2_13 N11 C37 N10 H1N3 180.000 5.0 2 +ALB sp2_sp2_14 N10 C37 N11 C34 180.000 5.0 2 +ALB sp2_sp2_15 C8 C4 N2 C7 180.000 5.0 2 +ALB sp2_sp3_13 N2 C4 C8 C11 0.000 20.0 6 +ALB sp2_sp3_14 N5 C5 C20 H203 0.000 20.0 6 +ALB sp2_sp2_16 C20 C5 N5 C17 180.000 5.0 2 +ALB sp2_sp3_15 N6 C21 C6 C9 0.000 20.0 6 +ALB sp2_sp3_16 C2 N1 C6 C9 0.000 20.0 6 +ALB sp3_sp3_17 C21 C6 C9 C12 180.000 10.0 3 +ALB sp2_sp3_17 C4 N2 C7 C2 0.000 20.0 6 +ALB sp3_sp3_18 C13 C10 C7 C2 180.000 10.0 3 +ALB sp3_sp3_19 C14 C11 C8 C4 180.000 10.0 3 +ALB sp3_sp3_20 C4 C8 N12 H1N4 180.000 10.0 3 +ALB sp3_sp3_21 C15 C12 C9 C6 180.000 10.0 3 +ALB sp3_sp3_22 C7 C10 C13 C16 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -762,116 +887,139 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -ALB chir_01 C6 C9 C21 N1 negativ . . . . . -ALB chir_02 C7 C2 C10 N2 negativ . . . . . -ALB chir_03 C8 C4 C11 N12 negativ . . . . . -ALB chir_04 C22 C23 C24 N6 negativ . . . . . -ALB chir_05 C25 C26 C27 N7 negativ . . . . . -ALB chir_06 C27 C25 C31 O14 positiv . . . . . -ALB chir_07 C28 C29 C31 O18 negativ . . . . . -ALB chir_08 C29 C28 C30 O17 negativ . . . . . -ALB chir_09 C30 C29 S N9 negativ . . . . . -ALB chir_10 C31 C27 C28 S positiv . . . . . -ALB chir_11 FE O6 O8 O3 cross4 O7 O1 O5 . . +ALB chir_1 C6 N1 C21 C9 positive +ALB chir_2 C7 N2 C2 C10 negative +ALB chir_3 C8 N12 C4 C11 negative +ALB chir_4 C22 N6 C24 C23 positive +ALB chir_5 C25 N7 C26 C27 negative +ALB chir_6 C27 O14 C31 C25 negative +ALB chir_7 C28 O18 C31 C29 positive +ALB chir_8 C29 O17 C30 C28 positive +ALB chir_9 C30 S N9 C29 negative +ALB chir_10 C31 S C28 C27 negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -ALB plan-1 C1 0.020 -ALB plan-1 C19 0.020 -ALB plan-1 N3 0.020 -ALB plan-1 O1 0.020 -ALB plan-2 C2 0.020 -ALB plan-2 C7 0.020 -ALB plan-2 N1 0.020 -ALB plan-2 O2 0.020 -ALB plan-2 H1 0.020 -ALB plan-3 C3 0.020 -ALB plan-3 C18 0.020 -ALB plan-3 N4 0.020 -ALB plan-3 O3 0.020 -ALB plan-4 C4 0.020 -ALB plan-4 C8 0.020 -ALB plan-4 N2 0.020 -ALB plan-4 O4 0.020 -ALB plan-4 H2 0.020 -ALB plan-5 C5 0.020 -ALB plan-5 C20 0.020 -ALB plan-5 N5 0.020 -ALB plan-5 O5 0.020 -ALB plan-6 C21 0.020 -ALB plan-6 C6 0.020 -ALB plan-6 N6 0.020 -ALB plan-6 O9 0.020 -ALB plan-6 H6N 0.020 -ALB plan-7 C24 0.020 -ALB plan-7 C22 0.020 -ALB plan-7 N7 0.020 -ALB plan-7 O11 0.020 -ALB plan-7 H7N1 0.020 -ALB plan-8 C26 0.020 -ALB plan-8 C25 0.020 -ALB plan-8 O12 0.020 -ALB plan-8 O13 0.020 -ALB plan-9 C32 0.020 -ALB plan-9 N8 0.020 -ALB plan-9 N9 0.020 -ALB plan-9 O15 0.020 -ALB plan-9 C33 0.020 -ALB plan-9 C34 0.020 -ALB plan-9 C35 0.020 -ALB plan-9 H33 0.020 -ALB plan-9 N11 0.020 -ALB plan-9 H35 0.020 -ALB plan-9 C36 0.020 -ALB plan-9 C30 0.020 -ALB plan-9 C37 0.020 -ALB plan-10 C37 0.020 -ALB plan-10 N10 0.020 -ALB plan-10 N11 0.020 -ALB plan-10 O16 0.020 -ALB plan-10 H1N2 0.020 -ALB plan-10 H1N3 0.020 -ALB plan-11 N1 0.020 -ALB plan-11 C2 0.020 -ALB plan-11 C6 0.020 -ALB plan-11 H1 0.020 -ALB plan-12 N2 0.020 -ALB plan-12 C4 0.020 -ALB plan-12 C7 0.020 -ALB plan-12 H2 0.020 -ALB plan-13 N3 0.020 -ALB plan-13 C1 0.020 -ALB plan-13 C15 0.020 -ALB plan-13 O6 0.020 -ALB plan-14 N4 0.020 -ALB plan-14 C3 0.020 -ALB plan-14 C16 0.020 -ALB plan-14 O7 0.020 -ALB plan-15 N5 0.020 -ALB plan-15 C5 0.020 -ALB plan-15 C17 0.020 -ALB plan-15 O8 0.020 -ALB plan-16 N6 0.020 -ALB plan-16 C21 0.020 -ALB plan-16 C22 0.020 -ALB plan-16 H6N 0.020 -ALB plan-17 N7 0.020 -ALB plan-17 C24 0.020 -ALB plan-17 C25 0.020 -ALB plan-17 H7N1 0.020 -ALB plan-18 N10 0.020 -ALB plan-18 C37 0.020 -ALB plan-18 H1N3 0.020 -ALB plan-18 H1N2 0.020 -ALB plan-19 N12 0.020 -ALB plan-19 C8 0.020 -ALB plan-19 H1N4 0.020 -ALB plan-19 H1N5 0.020 +ALB plan-1 C1 0.020 +ALB plan-1 C19 0.020 +ALB plan-1 N3 0.020 +ALB plan-1 O1 0.020 +ALB plan-2 C2 0.020 +ALB plan-2 C7 0.020 +ALB plan-2 N1 0.020 +ALB plan-2 O2 0.020 +ALB plan-3 C18 0.020 +ALB plan-3 C3 0.020 +ALB plan-3 N4 0.020 +ALB plan-3 O3 0.020 +ALB plan-4 C4 0.020 +ALB plan-4 C8 0.020 +ALB plan-4 N2 0.020 +ALB plan-4 O4 0.020 +ALB plan-5 C20 0.020 +ALB plan-5 C5 0.020 +ALB plan-5 N5 0.020 +ALB plan-5 O5 0.020 +ALB plan-6 C21 0.020 +ALB plan-6 C6 0.020 +ALB plan-6 N6 0.020 +ALB plan-6 O9 0.020 +ALB plan-7 C22 0.020 +ALB plan-7 C24 0.020 +ALB plan-7 N7 0.020 +ALB plan-7 O11 0.020 +ALB plan-8 C25 0.020 +ALB plan-8 C26 0.020 +ALB plan-8 O12 0.020 +ALB plan-8 O13 0.020 +ALB plan-9 C32 0.020 +ALB plan-9 N8 0.020 +ALB plan-9 N9 0.020 +ALB plan-9 O15 0.020 +ALB plan-10 C33 0.020 +ALB plan-10 C35 0.020 +ALB plan-10 H33 0.020 +ALB plan-10 N9 0.020 +ALB plan-11 C34 0.020 +ALB plan-11 C35 0.020 +ALB plan-11 N11 0.020 +ALB plan-11 N8 0.020 +ALB plan-12 C33 0.020 +ALB plan-12 C34 0.020 +ALB plan-12 C35 0.020 +ALB plan-12 H35 0.020 +ALB plan-13 C37 0.020 +ALB plan-13 N10 0.020 +ALB plan-13 N11 0.020 +ALB plan-13 O16 0.020 +ALB plan-14 C2 0.020 +ALB plan-14 C6 0.020 +ALB plan-14 H1 0.020 +ALB plan-14 N1 0.020 +ALB plan-15 C4 0.020 +ALB plan-15 C7 0.020 +ALB plan-15 H2 0.020 +ALB plan-15 N2 0.020 +ALB plan-16 C1 0.020 +ALB plan-16 C15 0.020 +ALB plan-16 N3 0.020 +ALB plan-16 O6 0.020 +ALB plan-17 C16 0.020 +ALB plan-17 C3 0.020 +ALB plan-17 N4 0.020 +ALB plan-17 O7 0.020 +ALB plan-18 C17 0.020 +ALB plan-18 C5 0.020 +ALB plan-18 N5 0.020 +ALB plan-18 O8 0.020 +ALB plan-19 C21 0.020 +ALB plan-19 C22 0.020 +ALB plan-19 H6N 0.020 +ALB plan-19 N6 0.020 +ALB plan-20 C24 0.020 +ALB plan-20 C25 0.020 +ALB plan-20 H7N1 0.020 +ALB plan-20 N7 0.020 +ALB plan-21 C32 0.020 +ALB plan-21 C34 0.020 +ALB plan-21 C36 0.020 +ALB plan-21 N8 0.020 +ALB plan-22 C30 0.020 +ALB plan-22 C32 0.020 +ALB plan-22 C33 0.020 +ALB plan-22 N9 0.020 +ALB plan-23 C37 0.020 +ALB plan-23 H1N2 0.020 +ALB plan-23 H1N3 0.020 +ALB plan-23 N10 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ALB ring-1 C28 NO +ALB ring-1 C29 NO +ALB ring-1 C30 NO +ALB ring-1 C31 NO +ALB ring-1 S NO +ALB ring-2 C32 NO +ALB ring-2 C33 NO +ALB ring-2 C34 NO +ALB ring-2 C35 NO +ALB ring-2 N8 NO +ALB ring-2 N9 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ALB acedrg 311 'dictionary generator' +ALB 'acedrg_database' 12 'data source' +ALB rdkit 2019.09.1 'Chemoinformatics tool' +ALB servalcat 0.4.93 'optimization tool' +ALB metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/ALF.cif b/a/ALF.cif index 18591f691..abdd12071 100644 --- a/a/ALF.cif +++ b/a/ALF.cif @@ -7,35 +7,24 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ALF ALF 'TETRAFLUOROALUMINATE ION ' NON-POLYMER 5 5 . +ALF ALF "TETRAFLUOROALUMINATE ION" NON-POLYMER 4 0 . data_comp_ALF loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ALF F4 F F 0.000 0.000 0.000 0.000 -ALF AL AL AL -1.000 -1.200 0.787 -1.068 -ALF F1 F F 0.000 0.113 1.216 -2.188 -ALF F2 F F 0.000 -2.512 0.364 0.102 -ALF F3 F F 0.000 -2.393 1.581 -2.144 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -ALF F4 n/a AL START -ALF AL F4 F3 . -ALF F1 AL . . -ALF F2 AL . . -ALF F3 AL . END +ALF AL AL AL AL -1.00 7.386 68.831 74.609 +ALF F1 F1 F F -1.00 8.610 70.044 75.195 +ALF F2 F2 F F -1.00 6.162 67.617 74.024 +ALF F3 F3 F F -1.00 8.340 68.609 73.075 +ALF F4 F4 F F -1.00 6.433 69.052 76.144 loop_ _chem_comp_bond.comp_id @@ -46,10 +35,21 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ALF F1 AL single 1.800 0.020 1.800 0.020 -ALF F2 AL single 1.800 0.020 1.800 0.020 -ALF F3 AL single 1.800 0.020 1.800 0.020 -ALF AL F4 single 1.800 0.020 1.800 0.020 +ALF AL F1 SING 1.82 0.05 1.82 0.05 +ALF AL F2 SING 1.82 0.05 1.82 0.05 +ALF AL F3 SING 1.82 0.05 1.82 0.05 +ALF AL F4 SING 1.82 0.05 1.82 0.05 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ALF acedrg 311 'dictionary generator' +ALF 'acedrg_database' 12 'data source' +ALF rdkit 2019.09.1 'Chemoinformatics tool' +ALF metalCoord 0.1.63 'metal coordination analysis' +ALF servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -58,19 +58,9 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ALF F4 AL F1 90.000 3.000 -ALF F4 AL F2 90.000 3.000 -ALF F4 AL F3 180.000 3.000 -ALF F1 AL F2 180.000 3.000 -ALF F1 AL F3 90.000 3.000 -ALF F2 AL F3 90.000 3.000 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -ALF chir_01 AL F4 F3 F1 cross2 +ALF F1 AL F2 180.0 5.0 +ALF F1 AL F3 90.0 5.0 +ALF F1 AL F4 90.0 5.0 +ALF F2 AL F3 90.0 5.0 +ALF F2 AL F4 90.0 5.0 +ALF F3 AL F4 180.0 5.0 diff --git a/a/AMS.cif b/a/AMS.cif index 114c9cf16..bfb760370 100644 --- a/a/AMS.cif +++ b/a/AMS.cif @@ -7,37 +7,38 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -AMS AMS '3-MERCURI-4-AMINOBENZENESULFONAMIDE ' NON-POLYMER 19 12 . +AMS AMS 3-MERCURI-4-AMINOBENZENESULFONAMIDE NON-POLYMER 18 11 . data_comp_AMS loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AMS O2 O OS 0.000 0.000 0.000 0.000 -AMS S1 S ST 0.000 -0.934 0.404 0.990 -AMS O1 O OS 0.000 -1.061 -0.168 2.285 -AMS N1 N NH2 0.000 -0.658 2.017 1.237 -AMS HN12 H H 0.000 -1.351 2.713 0.965 -AMS HN11 H H 0.000 0.209 2.339 1.663 -AMS C1 C CR6 0.000 -2.523 0.250 0.242 -AMS C6 C CR16 0.000 -2.641 0.269 -1.136 -AMS H6 H H 0.000 -1.758 0.382 -1.753 -AMS C5 C CR16 0.000 -3.883 0.146 -1.725 -AMS H5 H H 0.000 -3.975 0.160 -2.804 -AMS C4 C CR6 0.000 -5.015 0.005 -0.933 -AMS N2 N NH2 0.000 -6.273 -0.118 -1.526 -AMS HN22 H H 0.000 -6.374 -0.106 -2.539 -AMS HN21 H H 0.000 -7.109 -0.223 -0.955 -AMS C3 C CR6 0.000 -4.893 -0.007 0.450 -AMS HG HG HG 0.000 -6.601 -0.222 1.653 -AMS C2 C CR16 0.000 -3.648 0.109 1.033 -AMS H2 H H 0.000 -3.551 0.091 2.112 +AMS HG HG HG HG 1.00 -3.053 2.037 11.788 +AMS C1 C1 C CR6 0 -5.523 2.311 15.326 +AMS C2 C2 C CR16 0 -4.675 1.886 14.314 +AMS C3 C3 C CR6 -1 -4.311 2.748 13.287 +AMS C4 C4 C CR6 0 -4.796 4.052 13.276 +AMS C5 C5 C CR16 0 -5.642 4.483 14.291 +AMS C6 C6 C CR16 0 -5.997 3.616 15.305 +AMS S1 S1 S S3 0 -5.995 1.227 16.644 +AMS O1 O1 O O 0 -7.408 1.339 16.796 +AMS O2 O2 O O 0 -5.159 1.535 17.757 +AMS N1 N1 N N32 0 -5.690 -0.292 16.237 +AMS N2 N2 N NH2 0 -4.439 4.878 12.282 +AMS H2 H2 H H 0 -4.352 1.001 14.330 +AMS H5 H5 H H 0 -5.975 5.364 14.292 +AMS H6 H6 H H 0 -6.568 3.913 15.986 +AMS HN11 HN11 H H 0 -5.870 -0.849 16.867 +AMS HN12 HN12 H H 0 -5.992 -0.505 15.460 +AMS HN21 HN21 H H 0 -3.904 4.607 11.637 +AMS HN22 HN22 H H 0 -4.732 5.710 12.253 loop_ _chem_comp_tree.comp_id @@ -45,55 +46,79 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -AMS O2 n/a S1 START -AMS S1 O2 C1 . -AMS O1 S1 . . -AMS N1 S1 HN11 . -AMS HN12 N1 . . -AMS HN11 N1 . . -AMS C1 S1 C6 . -AMS C6 C1 C5 . -AMS H6 C6 . . -AMS C5 C6 C4 . -AMS H5 C5 . . -AMS C4 C5 C3 . -AMS N2 C4 HN21 . -AMS HN22 N2 . . -AMS HN21 N2 . . -AMS C3 C4 C2 . -AMS HG C3 . . -AMS C2 C3 H2 . -AMS H2 C2 . END -AMS C1 C2 . ADD +AMS O2 n/a S1 START +AMS S1 O2 C1 . +AMS O1 S1 . . +AMS N1 S1 HN11 . +AMS HN12 N1 . . +AMS HN11 N1 . . +AMS C1 S1 C6 . +AMS C6 C1 C5 . +AMS H6 C6 . . +AMS C5 C6 C4 . +AMS H5 C5 . . +AMS C4 C5 C3 . +AMS N2 C4 HN21 . +AMS HN22 N2 . . +AMS HN21 N2 . . +AMS C3 C4 C2 . +AMS HG C3 . . +AMS C2 C3 H2 . +AMS H2 C2 . END +AMS C1 C2 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AMS C1 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|H<1>} +AMS C2 C[6a](C[6a]C[6a]S)(C[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +AMS C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<3>,1|H<1>,1|S<4>} +AMS C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(NHH){1|C<3>,2|H<1>} +AMS C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|S<4>} +AMS C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|H<1>,1|N<3>} +AMS S1 S(C[6a]C[6a]2)(NHH)(O)2 +AMS O1 O(SC[6a]NO) +AMS O2 O(SC[6a]NO) +AMS N1 N(SC[6a]OO)(H)2 +AMS N2 N(C[6a]C[6a]2)(H)2 +AMS H2 H(C[6a]C[6a]2) +AMS H5 H(C[6a]C[6a]2) +AMS H6 H(C[6a]C[6a]2) +AMS HN11 H(NHS) +AMS HN12 H(NHS) +AMS HN21 H(NC[6a]H) +AMS HN22 H(NC[6a]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AMS C1 C2 double 1.390 0.020 1.390 0.020 -AMS C6 C1 single 1.390 0.020 1.390 0.020 -AMS C1 S1 single 1.595 0.020 1.595 0.020 -AMS C2 C3 single 1.390 0.020 1.390 0.020 -AMS H2 C2 single 1.082 0.013 0.975 0.010 -AMS C3 C4 double 1.487 0.020 1.487 0.020 -AMS HG C3 single 2.295 0.020 2.295 0.020 -AMS C4 C5 single 1.390 0.020 1.390 0.020 -AMS N2 C4 single 1.355 0.020 1.355 0.020 -AMS C5 C6 double 1.390 0.020 1.390 0.020 -AMS H5 C5 single 1.082 0.013 0.975 0.010 -AMS H6 C6 single 1.082 0.013 0.975 0.010 -AMS O1 S1 double 1.436 0.020 1.436 0.020 -AMS S1 O2 double 1.436 0.020 1.436 0.020 -AMS N1 S1 single 1.600 0.020 1.600 0.020 -AMS HN11 N1 single 1.036 0.016 0.914 0.007 -AMS HN12 N1 single 1.036 0.016 0.914 0.007 -AMS HN21 N2 single 1.016 0.010 0.899 0.007 -AMS HN22 N2 single 1.016 0.010 0.899 0.007 +AMS C3 HG SINGLE n 2.08 0.03 2.08 0.03 +AMS C1 C2 DOUBLE y 1.385 0.0100 1.385 0.0100 +AMS C1 C6 SINGLE y 1.387 0.0100 1.387 0.0100 +AMS C1 S1 SINGLE n 1.767 0.0100 1.767 0.0100 +AMS C2 C3 SINGLE y 1.391 0.0200 1.391 0.0200 +AMS C3 C4 DOUBLE y 1.391 0.0200 1.391 0.0200 +AMS C4 C5 SINGLE y 1.390 0.0140 1.390 0.0140 +AMS C4 N2 SINGLE n 1.335 0.0136 1.335 0.0136 +AMS C5 C6 DOUBLE y 1.380 0.0100 1.380 0.0100 +AMS S1 O1 DOUBLE n 1.426 0.0100 1.426 0.0100 +AMS S1 O2 DOUBLE n 1.426 0.0100 1.426 0.0100 +AMS S1 N1 SINGLE n 1.602 0.0108 1.602 0.0108 +AMS C2 H2 SINGLE n 1.085 0.0150 0.943 0.0200 +AMS C5 H5 SINGLE n 1.085 0.0150 0.942 0.0189 +AMS C6 H6 SINGLE n 1.085 0.0150 0.937 0.0168 +AMS N1 HN11 SINGLE n 1.018 0.0520 0.860 0.0200 +AMS N1 HN12 SINGLE n 1.018 0.0520 0.860 0.0200 +AMS N2 HN21 SINGLE n 1.013 0.0120 0.880 0.0200 +AMS N2 HN22 SINGLE n 1.013 0.0120 0.880 0.0200 loop_ _chem_comp_angle.comp_id @@ -102,36 +127,36 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AMS O2 S1 O1 109.500 3.000 -AMS O2 S1 N1 109.500 3.000 -AMS O2 S1 C1 109.500 3.000 -AMS O1 S1 N1 109.500 3.000 -AMS O1 S1 C1 109.500 3.000 -AMS N1 S1 C1 109.500 3.000 -AMS S1 N1 HN12 120.000 3.000 -AMS S1 N1 HN11 120.000 3.000 -AMS HN12 N1 HN11 120.000 3.000 -AMS S1 C1 C6 120.000 3.000 -AMS S1 C1 C2 120.000 3.000 -AMS C6 C1 C2 120.000 3.000 -AMS C1 C6 H6 120.000 3.000 -AMS C1 C6 C5 120.000 3.000 -AMS H6 C6 C5 120.000 3.000 -AMS C6 C5 H5 120.000 3.000 -AMS C6 C5 C4 120.000 3.000 -AMS H5 C5 C4 120.000 3.000 -AMS C5 C4 N2 120.000 3.000 -AMS C5 C4 C3 120.000 3.000 -AMS N2 C4 C3 120.000 3.000 -AMS C4 N2 HN22 120.000 3.000 -AMS C4 N2 HN21 120.000 3.000 -AMS HN22 N2 HN21 120.000 3.000 -AMS C4 C3 HG 120.000 3.000 -AMS C4 C3 C2 120.000 3.000 -AMS HG C3 C2 120.000 3.000 -AMS C3 C2 H2 120.000 3.000 -AMS C3 C2 C1 120.000 3.000 -AMS H2 C2 C1 120.000 3.000 +AMS HG C3 C2 119.8015 5.0 +AMS HG C3 C4 119.8015 5.0 +AMS C2 C1 C6 118.955 1.50 +AMS C2 C1 S1 120.371 1.50 +AMS C6 C1 S1 120.674 1.50 +AMS C1 C2 C3 120.397 1.50 +AMS C1 C2 H2 118.905 1.50 +AMS C3 C2 H2 120.698 1.50 +AMS C2 C3 C4 120.397 3.00 +AMS C3 C4 C5 120.397 1.50 +AMS C3 C4 N2 119.067 1.50 +AMS C5 C4 N2 120.536 1.50 +AMS C4 C5 C6 119.577 1.50 +AMS C4 C5 H5 120.527 1.50 +AMS C6 C5 H5 119.896 1.50 +AMS C1 C6 C5 120.276 1.50 +AMS C1 C6 H6 119.962 1.50 +AMS C5 C6 H6 119.761 1.50 +AMS C1 S1 O1 107.403 1.50 +AMS C1 S1 O2 107.403 1.50 +AMS C1 S1 N1 108.409 1.50 +AMS O1 S1 O2 119.006 1.50 +AMS O1 S1 N1 107.150 1.50 +AMS O2 S1 N1 107.150 1.50 +AMS S1 N1 HN11 113.417 3.00 +AMS S1 N1 HN12 113.417 3.00 +AMS HN11 N1 HN12 116.246 3.00 +AMS C4 N2 HN21 120.331 3.00 +AMS C4 N2 HN22 120.331 3.00 +AMS HN21 N2 HN22 119.338 3.00 loop_ _chem_comp_tor.comp_id @@ -143,15 +168,15 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -AMS var_1 O2 S1 N1 HN11 -67.440 20.000 1 -AMS var_2 O2 S1 C1 C6 -22.611 20.000 1 -AMS CONST_1 S1 C1 C2 C3 180.000 0.000 0 -AMS CONST_2 S1 C1 C6 C5 180.000 0.000 0 -AMS CONST_3 C1 C6 C5 C4 0.000 0.000 0 -AMS CONST_4 C6 C5 C4 C3 0.000 0.000 0 -AMS CONST_5 C5 C4 N2 HN21 179.988 0.000 0 -AMS CONST_6 C5 C4 C3 C2 0.000 0.000 0 -AMS CONST_7 C4 C3 C2 C1 0.000 0.000 0 +AMS const_0 S1 C1 C2 C3 180.000 0.0 1 +AMS const_1 S1 C1 C6 C5 180.000 0.0 1 +AMS sp2_sp3_1 C2 C1 S1 O1 150.000 20.0 6 +AMS const_2 C1 C2 C3 C4 0.000 0.0 1 +AMS const_3 C2 C3 C4 N2 180.000 0.0 1 +AMS sp2_sp2_1 C3 C4 N2 HN21 0.000 5.0 2 +AMS const_4 N2 C4 C5 C6 180.000 0.0 1 +AMS const_5 C4 C5 C6 C1 0.000 0.0 1 +AMS sp3_sp3_1 HN11 N1 S1 O1 -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -161,32 +186,52 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -AMS chir_01 S1 C1 O1 O2 negativ +AMS chir_1 S1 O1 O2 N1 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -AMS plan-1 C1 0.020 -AMS plan-1 C2 0.020 -AMS plan-1 C6 0.020 -AMS plan-1 S1 0.020 -AMS plan-1 C3 0.020 -AMS plan-1 C4 0.020 -AMS plan-1 C5 0.020 -AMS plan-1 H2 0.020 -AMS plan-1 HG 0.020 -AMS plan-1 N2 0.020 -AMS plan-1 H5 0.020 -AMS plan-1 H6 0.020 -AMS plan-1 HN22 0.020 -AMS plan-1 HN21 0.020 -AMS plan-2 N1 0.020 -AMS plan-2 S1 0.020 -AMS plan-2 HN11 0.020 -AMS plan-2 HN12 0.020 -AMS plan-3 N2 0.020 -AMS plan-3 C4 0.020 -AMS plan-3 HN21 0.020 -AMS plan-3 HN22 0.020 +AMS plan-3 HG 0.060 +AMS plan-3 C3 0.060 +AMS plan-3 C2 0.060 +AMS plan-3 C4 0.060 +AMS plan-1 C1 0.020 +AMS plan-1 C2 0.020 +AMS plan-1 C3 0.020 +AMS plan-1 C4 0.020 +AMS plan-1 C5 0.020 +AMS plan-1 C6 0.020 +AMS plan-1 H2 0.020 +AMS plan-1 H5 0.020 +AMS plan-1 H6 0.020 +AMS plan-1 N2 0.020 +AMS plan-1 S1 0.020 +AMS plan-2 C4 0.020 +AMS plan-2 HN21 0.020 +AMS plan-2 HN22 0.020 +AMS plan-2 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +AMS ring-1 C1 YES +AMS ring-1 C2 YES +AMS ring-1 C3 YES +AMS ring-1 C4 YES +AMS ring-1 C5 YES +AMS ring-1 C6 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AMS acedrg 311 'dictionary generator' +AMS 'acedrg_database' 12 'data source' +AMS rdkit 2019.09.1 'Chemoinformatics tool' +AMS servalcat 0.4.93 'optimization tool' +AMS metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/AMW.cif b/a/AMW.cif index af8456126..8c3b49870 100644 --- a/a/AMW.cif +++ b/a/AMW.cif @@ -7,55 +7,56 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -AMW AMW 'ADENOSINE MONOTUNGSTATE ' NON-POLYMER 37 23 . +AMW AMW "ADENOSINE MONOTUNGSTATE" NON-POLYMER 36 22 . data_comp_AMW loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AMW O1W O O 0.000 0.000 0.000 0.000 -AMW W W W 0.000 -0.616 0.095 1.638 -AMW O2W O OH1 0.000 1.135 0.868 2.252 -AMW HOW2 H H 0.000 1.808 0.990 1.602 -AMW O3W O OH1 0.000 -0.372 -1.454 2.895 -AMW HOW3 H H 0.000 0.410 -1.467 3.423 -AMW "O5'" O O2 0.000 -2.367 -0.679 1.026 -AMW "C5'" C CH2 0.000 -2.893 0.217 0.044 -AMW "H5'1" H H 0.000 -2.191 0.297 -0.788 -AMW "H5'2" H H 0.000 -3.040 1.202 0.492 -AMW "C4'" C CH1 0.000 -4.232 -0.316 -0.468 -AMW "H4'" H H 0.000 -4.098 -1.302 -0.934 -AMW "C3'" C CH1 0.000 -4.859 0.673 -1.473 -AMW "H3'" H H 0.000 -4.480 1.690 -1.300 -AMW "O3'" O OH1 0.000 -4.591 0.261 -2.815 -AMW "HO3'" H H 0.000 -4.991 0.891 -3.430 -AMW "C2'" C CH1 0.000 -6.376 0.603 -1.176 -AMW "H2'" H H 0.000 -6.751 1.584 -0.855 -AMW "O2'" O OH1 0.000 -7.090 0.146 -2.327 -AMW "HO2'" H H 0.000 -6.961 0.770 -3.054 -AMW "C1'" C CH1 0.000 -6.482 -0.420 -0.023 -AMW "H1'" H H 0.000 -6.696 -1.422 -0.420 -AMW "O4'" O O2 0.000 -5.186 -0.398 0.614 -AMW N9 N NR5 0.000 -7.523 -0.014 0.923 -AMW C4 C CR56 0.000 -8.843 -0.385 0.888 -AMW C5 C CR56 0.000 -9.454 0.247 1.983 -AMW N7 N NRD5 0.000 -8.491 0.952 2.625 -AMW C8 C CR15 0.000 -7.358 0.802 2.002 -AMW H8 H H 0.000 -6.422 1.260 2.298 -AMW N3 N NRD6 0.000 -9.582 -1.151 0.092 -AMW C2 C CR16 0.000 -10.866 -1.320 0.325 -AMW H2 H H 0.000 -11.439 -1.949 -0.345 -AMW N1 N NRD6 0.000 -11.482 -0.751 1.344 -AMW C6 C CR6 0.000 -10.826 0.030 2.194 -AMW N6 N NH2 0.000 -11.480 0.622 3.260 -AMW HN62 H H 0.000 -10.975 1.219 3.908 -AMW HN61 H H 0.000 -12.473 0.467 3.407 +AMW W W W W 5.00 10.539 18.755 21.098 +AMW O1W O1W O O -1 9.814 19.332 19.653 +AMW O2W O2W O O -1 12.019 18.466 20.272 +AMW O3W O3W O O -1 10.023 17.141 20.793 +AMW "O5'" O5' O OC -1 9.088 19.061 21.954 +AMW "C5'" C5' C CH2 0 9.123 20.350 22.583 +AMW "C4'" C4' C CH1 0 9.195 20.201 24.061 +AMW "O4'" O4' O O2 0 9.360 21.534 24.621 +AMW "C3'" C3' C CH1 0 8.013 19.567 24.820 +AMW "O3'" O3' O OH1 0 8.504 18.593 25.737 +AMW "C2'" C2' C CH1 0 7.324 20.760 25.503 +AMW "O2'" O2' O OH1 0 6.703 20.402 26.722 +AMW "C1'" C1' C CH1 0 8.494 21.720 25.733 +AMW N9 N9 N NR5 0 8.127 23.136 25.802 +AMW C8 C8 C CR15 0 7.603 23.909 24.795 +AMW N7 N7 N NRD5 0 7.374 25.151 25.144 +AMW C5 C5 C CR56 0 7.783 25.205 26.469 +AMW C6 C6 C CR6 0 7.797 26.257 27.404 +AMW N6 N6 N NH2 0 7.378 27.494 27.134 +AMW N1 N1 N NRD6 0 8.269 25.981 28.644 +AMW C2 C2 C CR16 0 8.689 24.738 28.908 +AMW N3 N3 N NRD6 0 8.720 23.676 28.111 +AMW C4 C4 C CR56 0 8.249 23.973 26.887 +AMW HOW2 HOW2 H H 0 11.888 18.057 19.520 +AMW HOW3 HOW3 H H 0 9.214 17.120 20.483 +AMW "H5'1" H5'1 H H 0 8.310 20.861 22.340 +AMW "H5'2" H5'2 H H 0 9.918 20.849 22.266 +AMW "H4'" H4' H H 0 10.012 19.677 24.239 +AMW "H3'" H3' H H 0 7.381 19.134 24.189 +AMW "HO3'" HO3' H H 0 7.869 18.155 26.073 +AMW "H2'" H2' H H 0 6.665 21.172 24.887 +AMW "HO2'" HO2' H H 0 6.213 21.027 27.001 +AMW "H1'" H1' H H 0 8.979 21.456 26.588 +AMW H8 H8 H H 0 7.418 23.571 23.935 +AMW HN61 HN61 H H 0 7.407 28.119 27.755 +AMW HN62 HN62 H H 0 7.070 27.688 26.332 +AMW H2 H2 H H 0 9.008 24.596 29.787 loop_ _chem_comp_tree.comp_id @@ -63,95 +64,137 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -AMW O1W n/a W START -AMW W O1W "O5'" . -AMW O2W W HOW2 . -AMW HOW2 O2W . . -AMW O3W W HOW3 . -AMW HOW3 O3W . . -AMW "O5'" W "C5'" . -AMW "C5'" "O5'" "C4'" . -AMW "H5'1" "C5'" . . -AMW "H5'2" "C5'" . . -AMW "C4'" "C5'" "C3'" . -AMW "H4'" "C4'" . . -AMW "C3'" "C4'" "C2'" . -AMW "H3'" "C3'" . . -AMW "O3'" "C3'" "HO3'" . -AMW "HO3'" "O3'" . . -AMW "C2'" "C3'" "C1'" . -AMW "H2'" "C2'" . . -AMW "O2'" "C2'" "HO2'" . -AMW "HO2'" "O2'" . . -AMW "C1'" "C2'" N9 . -AMW "H1'" "C1'" . . -AMW "O4'" "C1'" . . -AMW N9 "C1'" C4 . -AMW C4 N9 N3 . -AMW C5 C4 N7 . -AMW N7 C5 C8 . -AMW C8 N7 H8 . -AMW H8 C8 . . -AMW N3 C4 C2 . -AMW C2 N3 N1 . -AMW H2 C2 . . -AMW N1 C2 C6 . -AMW C6 N1 N6 . -AMW N6 C6 HN61 . -AMW HN62 N6 . . -AMW HN61 N6 . END -AMW "C4'" "O4'" . ADD -AMW N9 C8 . ADD -AMW C5 C6 . ADD +AMW O1W n/a W START +AMW W O1W "O5'" . +AMW O2W W HOW2 . +AMW HOW2 O2W . . +AMW O3W W HOW3 . +AMW HOW3 O3W . . +AMW "O5'" W "C5'" . +AMW "C5'" "O5'" "C4'" . +AMW "H5'1" "C5'" . . +AMW "H5'2" "C5'" . . +AMW "C4'" "C5'" "C3'" . +AMW "H4'" "C4'" . . +AMW "C3'" "C4'" "C2'" . +AMW "H3'" "C3'" . . +AMW "O3'" "C3'" "HO3'" . +AMW "HO3'" "O3'" . . +AMW "C2'" "C3'" "C1'" . +AMW "H2'" "C2'" . . +AMW "O2'" "C2'" "HO2'" . +AMW "HO2'" "O2'" . . +AMW "C1'" "C2'" N9 . +AMW "H1'" "C1'" . . +AMW "O4'" "C1'" . . +AMW N9 "C1'" C4 . +AMW C4 N9 N3 . +AMW C5 C4 N7 . +AMW N7 C5 C8 . +AMW C8 N7 H8 . +AMW H8 C8 . . +AMW N3 C4 C2 . +AMW C2 N3 N1 . +AMW H2 C2 . . +AMW N1 C2 C6 . +AMW C6 N1 N6 . +AMW N6 C6 HN61 . +AMW HN62 N6 . . +AMW HN61 N6 . END +AMW "C4'" "O4'" . ADD +AMW N9 C8 . ADD +AMW C5 C6 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AMW O1W O +AMW O2W O(H) +AMW O3W O(H) +AMW "O5'" O(CC[5]HH) +AMW "C5'" C(C[5]C[5]O[5]H)(H)2(O) +AMW "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +AMW "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +AMW "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +AMW "O3'" O(C[5]C[5]2H)(H) +AMW "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +AMW "O2'" O(C[5]C[5]2H)(H) +AMW "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +AMW N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +AMW C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +AMW N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +AMW C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +AMW C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +AMW N6 N(C[6a]C[5a,6a]N[6a])(H)2 +AMW N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +AMW C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +AMW N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +AMW C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +AMW HOW2 H(O) +AMW HOW3 H(O) +AMW "H5'1" H(CC[5]HO) +AMW "H5'2" H(CC[5]HO) +AMW "H4'" H(C[5]C[5]O[5]C) +AMW "H3'" H(C[5]C[5]2O) +AMW "HO3'" H(OC[5]) +AMW "H2'" H(C[5]C[5]2O) +AMW "HO2'" H(OC[5]) +AMW "H1'" H(C[5]N[5a]C[5]O[5]) +AMW H8 H(C[5a]N[5a]2) +AMW HN61 H(NC[6a]H) +AMW HN62 H(NC[6a]H) +AMW H2 H(C[6a]N[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AMW W O1W double 2.040 0.020 2.040 0.020 -AMW O2W W single 2.234 0.020 2.234 0.020 -AMW O3W W single 2.234 0.020 2.234 0.020 -AMW "O5'" W single 2.135 0.020 2.135 0.020 -AMW HOW2 O2W single 0.970 0.012 0.839 0.014 -AMW HOW3 O3W single 0.970 0.012 0.839 0.014 -AMW "C5'" "O5'" single 1.426 0.020 1.426 0.020 -AMW "C4'" "C5'" single 1.524 0.020 1.524 0.020 -AMW "H5'1" "C5'" single 1.089 0.010 0.989 0.005 -AMW "H5'2" "C5'" single 1.089 0.010 0.989 0.005 -AMW "C4'" "O4'" single 1.426 0.020 1.426 0.020 -AMW "C3'" "C4'" single 1.524 0.020 1.524 0.020 -AMW "H4'" "C4'" single 1.089 0.010 0.989 0.005 -AMW "O4'" "C1'" single 1.426 0.020 1.426 0.020 -AMW "O3'" "C3'" single 1.432 0.020 1.432 0.020 -AMW "C2'" "C3'" single 1.524 0.020 1.524 0.020 -AMW "H3'" "C3'" single 1.089 0.010 0.989 0.005 -AMW "HO3'" "O3'" single 0.970 0.012 0.839 0.014 -AMW "O2'" "C2'" single 1.432 0.020 1.432 0.020 -AMW "C1'" "C2'" single 1.524 0.020 1.524 0.020 -AMW "H2'" "C2'" single 1.089 0.010 0.989 0.005 -AMW "HO2'" "O2'" single 0.970 0.012 0.839 0.014 -AMW N9 "C1'" single 1.485 0.020 1.485 0.020 -AMW "H1'" "C1'" single 1.089 0.010 0.989 0.005 -AMW N9 C8 single 1.337 0.020 1.337 0.020 -AMW C4 N9 single 1.337 0.020 1.337 0.020 -AMW C8 N7 double 1.350 0.020 1.350 0.020 -AMW H8 C8 single 1.082 0.013 0.975 0.010 -AMW N7 C5 single 1.350 0.020 1.350 0.020 -AMW C5 C6 single 1.490 0.020 1.490 0.020 -AMW C5 C4 double 1.490 0.020 1.490 0.020 -AMW N6 C6 single 1.355 0.020 1.355 0.020 -AMW C6 N1 double 1.350 0.020 1.350 0.020 -AMW HN61 N6 single 1.016 0.010 0.899 0.007 -AMW HN62 N6 single 1.016 0.010 0.899 0.007 -AMW N1 C2 single 1.337 0.020 1.337 0.020 -AMW C2 N3 double 1.337 0.020 1.337 0.020 -AMW H2 C2 single 1.082 0.013 0.975 0.010 -AMW N3 C4 single 1.355 0.020 1.355 0.020 +AMW W O1W SINGLE n 1.71 0.04 1.71 0.04 +AMW W O2W SINGLE n 1.71 0.04 1.71 0.04 +AMW W O3W SINGLE n 1.71 0.04 1.71 0.04 +AMW W "O5'" SINGLE n 1.71 0.04 1.71 0.04 +AMW "O5'" "C5'" SINGLE n 1.432 0.0200 1.432 0.0200 +AMW "C5'" "C4'" SINGLE n 1.469 0.0200 1.469 0.0200 +AMW "C4'" "O4'" SINGLE n 1.453 0.0125 1.453 0.0125 +AMW "C4'" "C3'" SINGLE n 1.527 0.0143 1.527 0.0143 +AMW "O4'" "C1'" SINGLE n 1.423 0.0100 1.423 0.0100 +AMW "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 +AMW "C3'" "C2'" SINGLE n 1.532 0.0103 1.532 0.0103 +AMW "C2'" "O2'" SINGLE n 1.412 0.0100 1.412 0.0100 +AMW "C2'" "C1'" SINGLE n 1.528 0.0100 1.528 0.0100 +AMW "C1'" N9 SINGLE n 1.462 0.0102 1.462 0.0102 +AMW N9 C8 SINGLE y 1.371 0.0100 1.371 0.0100 +AMW N9 C4 SINGLE y 1.374 0.0101 1.374 0.0101 +AMW C8 N7 DOUBLE y 1.311 0.0100 1.311 0.0100 +AMW N7 C5 SINGLE y 1.388 0.0100 1.388 0.0100 +AMW C5 C6 SINGLE y 1.407 0.0100 1.407 0.0100 +AMW C5 C4 DOUBLE y 1.382 0.0100 1.382 0.0100 +AMW C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +AMW C6 N1 DOUBLE y 1.355 0.0106 1.355 0.0106 +AMW N1 C2 SINGLE y 1.338 0.0100 1.338 0.0100 +AMW C2 N3 DOUBLE y 1.329 0.0100 1.329 0.0100 +AMW N3 C4 SINGLE y 1.344 0.0100 1.344 0.0100 +AMW O2W HOW2 SINGLE n 0.972 0.0180 0.866 0.0200 +AMW O3W HOW3 SINGLE n 0.972 0.0180 0.866 0.0200 +AMW "C5'" "H5'1" SINGLE n 1.092 0.0100 0.990 0.0173 +AMW "C5'" "H5'2" SINGLE n 1.092 0.0100 0.990 0.0173 +AMW "C4'" "H4'" SINGLE n 1.092 0.0100 0.987 0.0149 +AMW "C3'" "H3'" SINGLE n 1.092 0.0100 0.991 0.0200 +AMW "O3'" "HO3'" SINGLE n 0.972 0.0180 0.839 0.0200 +AMW "C2'" "H2'" SINGLE n 1.092 0.0100 0.991 0.0200 +AMW "O2'" "HO2'" SINGLE n 0.972 0.0180 0.839 0.0200 +AMW "C1'" "H1'" SINGLE n 1.092 0.0100 1.016 0.0200 +AMW C8 H8 SINGLE n 1.085 0.0150 0.942 0.0168 +AMW N6 HN61 SINGLE n 1.013 0.0120 0.880 0.0200 +AMW N6 HN62 SINGLE n 1.013 0.0120 0.880 0.0200 +AMW C2 H2 SINGLE n 1.085 0.0150 0.946 0.0200 loop_ _chem_comp_angle.comp_id @@ -160,72 +203,72 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AMW O1W W O2W 90.000 3.000 -AMW O1W W O3W 120.000 3.000 -AMW O1W W "O5'" 90.000 3.000 -AMW O2W W O3W 90.000 3.000 -AMW O2W W "O5'" 180.000 3.000 -AMW O3W W "O5'" 90.000 3.000 -AMW W O2W HOW2 120.000 3.000 -AMW W O3W HOW3 120.000 3.000 -AMW W "O5'" "C5'" 120.000 3.000 -AMW "O5'" "C5'" "H5'1" 109.470 3.000 -AMW "O5'" "C5'" "H5'2" 109.470 3.000 -AMW "O5'" "C5'" "C4'" 109.470 3.000 -AMW "H5'1" "C5'" "H5'2" 107.900 3.000 -AMW "H5'1" "C5'" "C4'" 109.470 3.000 -AMW "H5'2" "C5'" "C4'" 109.470 3.000 -AMW "C5'" "C4'" "H4'" 108.340 3.000 -AMW "C5'" "C4'" "C3'" 111.000 3.000 -AMW "C5'" "C4'" "O4'" 109.470 3.000 -AMW "H4'" "C4'" "C3'" 108.340 3.000 -AMW "H4'" "C4'" "O4'" 109.470 3.000 -AMW "C3'" "C4'" "O4'" 109.470 3.000 -AMW "C4'" "C3'" "H3'" 108.340 3.000 -AMW "C4'" "C3'" "O3'" 109.470 3.000 -AMW "C4'" "C3'" "C2'" 111.000 3.000 -AMW "H3'" "C3'" "O3'" 109.470 3.000 -AMW "H3'" "C3'" "C2'" 108.340 3.000 -AMW "O3'" "C3'" "C2'" 109.470 3.000 -AMW "C3'" "O3'" "HO3'" 109.470 3.000 -AMW "C3'" "C2'" "H2'" 108.340 3.000 -AMW "C3'" "C2'" "O2'" 109.470 3.000 -AMW "C3'" "C2'" "C1'" 111.000 3.000 -AMW "H2'" "C2'" "O2'" 109.470 3.000 -AMW "H2'" "C2'" "C1'" 108.340 3.000 -AMW "O2'" "C2'" "C1'" 109.470 3.000 -AMW "C2'" "O2'" "HO2'" 109.470 3.000 -AMW "C2'" "C1'" "H1'" 108.340 3.000 -AMW "C2'" "C1'" "O4'" 109.470 3.000 -AMW "C2'" "C1'" N9 109.470 3.000 -AMW "H1'" "C1'" "O4'" 109.470 3.000 -AMW "H1'" "C1'" N9 109.470 3.000 -AMW "O4'" "C1'" N9 109.470 3.000 -AMW "C1'" "O4'" "C4'" 111.800 3.000 -AMW "C1'" N9 C4 126.000 3.000 -AMW "C1'" N9 C8 126.000 3.000 -AMW C4 N9 C8 108.000 3.000 -AMW N9 C4 C5 108.000 3.000 -AMW N9 C4 N3 132.000 3.000 -AMW C5 C4 N3 120.000 3.000 -AMW C4 C5 N7 108.000 3.000 -AMW C4 C5 C6 120.000 3.000 -AMW N7 C5 C6 132.000 3.000 -AMW C5 N7 C8 108.000 3.000 -AMW N7 C8 H8 126.000 3.000 -AMW N7 C8 N9 108.000 3.000 -AMW H8 C8 N9 126.000 3.000 -AMW C4 N3 C2 120.000 3.000 -AMW N3 C2 H2 120.000 3.000 -AMW N3 C2 N1 120.000 3.000 -AMW H2 C2 N1 120.000 3.000 -AMW C2 N1 C6 120.000 3.000 -AMW N1 C6 N6 120.000 3.000 -AMW N1 C6 C5 120.000 3.000 -AMW N6 C6 C5 120.000 3.000 -AMW C6 N6 HN62 120.000 3.000 -AMW C6 N6 HN61 120.000 3.000 -AMW HN62 N6 HN61 120.000 3.000 +AMW W O2W HOW2 109.47 5.0 +AMW W O3W HOW3 109.47 5.0 +AMW W "O5'" "C5'" 109.47 5.0 +AMW "O5'" "C5'" "C4'" 108.867 3.00 +AMW "O5'" "C5'" "H5'1" 109.869 2.54 +AMW "O5'" "C5'" "H5'2" 109.869 2.54 +AMW "C4'" "C5'" "H5'1" 109.558 1.87 +AMW "C4'" "C5'" "H5'2" 109.558 1.87 +AMW "H5'1" "C5'" "H5'2" 108.900 1.50 +AMW "C5'" "C4'" "O4'" 108.082 2.25 +AMW "C5'" "C4'" "C3'" 115.656 3.00 +AMW "C5'" "C4'" "H4'" 107.403 3.00 +AMW "O4'" "C4'" "C3'" 105.318 1.50 +AMW "O4'" "C4'" "H4'" 109.120 1.50 +AMW "C3'" "C4'" "H4'" 109.322 2.54 +AMW "C4'" "O4'" "C1'" 109.502 2.85 +AMW "C4'" "C3'" "O3'" 110.713 3.00 +AMW "C4'" "C3'" "C2'" 102.593 1.50 +AMW "C4'" "C3'" "H3'" 110.577 3.00 +AMW "O3'" "C3'" "C2'" 111.671 3.00 +AMW "O3'" "C3'" "H3'" 110.541 2.08 +AMW "C2'" "C3'" "H3'" 110.454 1.85 +AMW "C3'" "O3'" "HO3'" 109.389 3.00 +AMW "C3'" "C2'" "O2'" 112.677 3.00 +AMW "C3'" "C2'" "C1'" 101.406 1.50 +AMW "C3'" "C2'" "H2'" 110.788 1.91 +AMW "O2'" "C2'" "C1'" 110.814 3.00 +AMW "O2'" "C2'" "H2'" 110.904 1.50 +AMW "C1'" "C2'" "H2'" 110.342 1.91 +AMW "C2'" "O2'" "HO2'" 109.217 3.00 +AMW "O4'" "C1'" "C2'" 106.114 1.65 +AMW "O4'" "C1'" N9 108.577 1.50 +AMW "O4'" "C1'" "H1'" 109.833 2.53 +AMW "C2'" "C1'" N9 113.380 2.77 +AMW "C2'" "C1'" "H1'" 109.222 1.50 +AMW N9 "C1'" "H1'" 109.411 1.50 +AMW "C1'" N9 C8 127.072 3.00 +AMW "C1'" N9 C4 126.969 2.94 +AMW C8 N9 C4 105.958 1.50 +AMW N9 C8 N7 113.692 1.50 +AMW N9 C8 H8 122.949 1.50 +AMW N7 C8 H8 123.359 1.50 +AMW C8 N7 C5 103.906 1.50 +AMW N7 C5 C6 131.998 1.50 +AMW N7 C5 C4 110.646 1.50 +AMW C6 C5 C4 117.356 1.50 +AMW C5 C6 N6 123.773 1.50 +AMW C5 C6 N1 117.375 1.50 +AMW N6 C6 N1 118.852 1.50 +AMW C6 N6 HN61 119.818 3.00 +AMW C6 N6 HN62 119.818 3.00 +AMW HN61 N6 HN62 120.363 3.00 +AMW C6 N1 C2 118.603 1.50 +AMW N1 C2 N3 129.210 1.50 +AMW N1 C2 H2 115.363 1.50 +AMW N3 C2 H2 115.427 1.50 +AMW C2 N3 C4 111.101 1.50 +AMW N9 C4 C5 105.797 1.50 +AMW N9 C4 N3 127.848 1.50 +AMW C5 C4 N3 126.355 1.50 +AMW O1W W O3W 90.0 5.0 +AMW O1W W O2W 90.0 5.0 +AMW O1W W "O5'" 90.0 5.0 +AMW O3W W O2W 90.0 5.0 +AMW O3W W "O5'" 90.0 5.0 +AMW O2W W "O5'" 180.0 5.0 loop_ _chem_comp_tor.comp_id @@ -237,30 +280,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -AMW var_1 HOW2 O2W W O1W 0.000 20.000 1 -AMW var_2 HOW3 O3W W O2W 0.000 20.000 1 -AMW var_3 "C5'" "O5'" W O1W 0.000 20.000 1 -AMW var_4 W "O5'" "C5'" "C4'" 179.935 20.000 1 -AMW var_5 "O5'" "C5'" "C4'" "C3'" 176.893 20.000 3 -AMW var_6 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1 -AMW var_7 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3 -AMW var_8 "C4'" "C3'" "O3'" "HO3'" 179.989 20.000 1 -AMW var_9 "C4'" "C3'" "C2'" "C1'" 0.000 20.000 3 -AMW var_10 "C3'" "C2'" "O2'" "HO2'" -61.476 20.000 1 -AMW var_11 "C3'" "C2'" "C1'" N9 150.000 20.000 3 -AMW var_12 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1 -AMW var_13 "C2'" "C1'" N9 C4 91.519 20.000 1 -AMW CONST_1 "C1'" N9 C8 N7 180.000 0.000 0 -AMW CONST_2 "C1'" N9 C4 N3 0.000 0.000 0 -AMW CONST_3 N9 C4 C5 N7 0.000 0.000 0 -AMW CONST_4 C4 C5 C6 N1 0.000 0.000 0 -AMW CONST_5 C4 C5 N7 C8 0.000 0.000 0 -AMW CONST_6 C5 N7 C8 N9 0.000 0.000 0 -AMW CONST_7 N9 C4 N3 C2 180.000 0.000 0 -AMW CONST_8 C4 N3 C2 N1 0.000 0.000 0 -AMW CONST_9 N3 C2 N1 C6 0.000 0.000 0 -AMW CONST_10 C2 N1 C6 N6 180.000 0.000 0 -AMW CONST_11 N1 C6 N6 HN61 -0.003 0.000 0 +AMW sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 20.0 6 +AMW const_0 N7 C8 N9 "C1'" 180.000 0.0 1 +AMW const_1 C5 C4 N9 "C1'" 180.000 0.0 1 +AMW const_2 N9 C8 N7 C5 0.000 0.0 1 +AMW const_3 C6 C5 N7 C8 180.000 0.0 1 +AMW const_4 N7 C5 C6 N6 0.000 0.0 1 +AMW const_5 N9 C4 C5 N7 0.000 0.0 1 +AMW sp2_sp2_1 C5 C6 N6 HN61 180.000 5.0 2 +AMW const_6 N6 C6 N1 C2 180.000 0.0 1 +AMW const_7 N3 C2 N1 C6 0.000 0.0 1 +AMW const_8 N1 C2 N3 C4 0.000 0.0 1 +AMW const_9 N9 C4 N3 C2 180.000 0.0 1 +AMW sp3_sp3_1 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 +AMW sp3_sp3_2 "C5'" "C4'" "O4'" "C1'" -60.000 10.0 3 +AMW sp3_sp3_3 "O3'" "C3'" "C4'" "C5'" 180.000 10.0 3 +AMW sp3_sp3_4 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +AMW sp3_sp3_5 "C4'" "C3'" "O3'" "HO3'" 180.000 10.0 3 +AMW sp3_sp3_6 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +AMW sp3_sp3_7 "C3'" "C2'" "O2'" "HO2'" 180.000 10.0 3 +AMW sp3_sp3_8 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -270,38 +309,69 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -AMW chir_01 "C4'" "C5'" "O4'" "C3'" negativ . . . . . -AMW chir_02 "C3'" "C4'" "O3'" "C2'" negativ . . . . . -AMW chir_03 "C2'" "C3'" "O2'" "C1'" negativ . . . . . -AMW chir_04 "C1'" "O4'" "C2'" N9 positiv . . . . . -AMW chir_05 W O2W "O5'" O1W cross3 O3W . . . . +AMW chir_1 "C4'" "O4'" "C3'" "C5'" negative +AMW chir_2 "C3'" "O3'" "C4'" "C2'" positive +AMW chir_3 "C2'" "O2'" "C1'" "C3'" negative +AMW chir_4 "C1'" "O4'" N9 "C2'" negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -AMW plan-1 N9 0.020 AMW plan-1 "C1'" 0.020 -AMW plan-1 C8 0.020 -AMW plan-1 C4 0.020 -AMW plan-1 N7 0.020 -AMW plan-1 H8 0.020 -AMW plan-1 C5 0.020 -AMW plan-1 C6 0.020 -AMW plan-1 N1 0.020 -AMW plan-1 C2 0.020 -AMW plan-1 N3 0.020 -AMW plan-1 N6 0.020 -AMW plan-1 H2 0.020 -AMW plan-1 HN62 0.020 -AMW plan-1 HN61 0.020 -AMW plan-2 N6 0.020 -AMW plan-2 C6 0.020 -AMW plan-2 HN61 0.020 -AMW plan-2 HN62 0.020 +AMW plan-1 C4 0.020 +AMW plan-1 C5 0.020 +AMW plan-1 C6 0.020 +AMW plan-1 C8 0.020 +AMW plan-1 H8 0.020 +AMW plan-1 N3 0.020 +AMW plan-1 N7 0.020 +AMW plan-1 N9 0.020 +AMW plan-2 C2 0.020 +AMW plan-2 C4 0.020 +AMW plan-2 C5 0.020 +AMW plan-2 C6 0.020 +AMW plan-2 H2 0.020 +AMW plan-2 N1 0.020 +AMW plan-2 N3 0.020 +AMW plan-2 N6 0.020 +AMW plan-2 N7 0.020 +AMW plan-2 N9 0.020 +AMW plan-3 C6 0.020 +AMW plan-3 HN61 0.020 +AMW plan-3 HN62 0.020 +AMW plan-3 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +AMW ring-1 C4' NO +AMW ring-1 O4' NO +AMW ring-1 C3' NO +AMW ring-1 C2' NO +AMW ring-1 C1' NO +AMW ring-2 N9 YES +AMW ring-2 C8 YES +AMW ring-2 N7 YES +AMW ring-2 C5 YES +AMW ring-2 C4 YES +AMW ring-3 C5 YES +AMW ring-3 C6 YES +AMW ring-3 N1 YES +AMW ring-3 C2 YES +AMW ring-3 N3 YES +AMW ring-3 C4 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AMW acedrg 311 'dictionary generator' +AMW 'acedrg_database' 12 'data source' +AMW rdkit 2019.09.1 'Chemoinformatics tool' +AMW servalcat 0.4.93 'optimization tool' +AMW metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/AOH.cif b/a/AOH.cif new file mode 100644 index 000000000..564356caf --- /dev/null +++ b/a/AOH.cif @@ -0,0 +1,893 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +AOH AOH "8(1)-OH-Chlorophyll aF" NON-POLYMER 120 60 . + +data_comp_AOH +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +AOH MG MG MG MG 2.00 139.083 74.043 -8.798 +AOH C1 C1 C CH2 0 144.467 74.889 -15.531 +AOH C2 C2 C C1 0 144.514 75.959 -14.485 +AOH C3 C3 C C 0 143.709 77.017 -14.294 +AOH C4 C4 C CH3 0 142.547 77.469 -15.154 +AOH C5 C5 C CH2 0 143.950 77.879 -13.067 +AOH C6 C6 C CH2 0 145.049 78.946 -13.230 +AOH C7 C7 C C1 0 145.306 79.781 -11.998 +AOH C8 C8 C C 0 146.175 80.788 -11.798 +AOH C9 C9 C CH3 0 147.121 81.348 -12.840 +AOH C10 C10 C CH2 0 146.272 81.455 -10.437 +AOH C11 C11 C CH2 0 145.306 82.638 -10.226 +AOH C15 C15 C CH3 0 143.940 85.331 -9.292 +AOH C14 C14 C CH3 0 145.362 85.089 -7.144 +AOH C13 C13 C C 0 144.961 84.521 -8.498 +AOH C12 C12 C C1 0 145.504 83.379 -8.925 +AOH NB NB N NRD5 1 139.727 76.032 -8.866 +AOH ND ND N NRD5 1 138.054 72.293 -9.165 +AOH C1A C1A C CR5 0 140.574 72.386 -11.137 +AOH C1B C1B C CR5 0 140.860 76.498 -9.456 +AOH C1C C1C C CR5 0 137.120 75.854 -7.187 +AOH C1D C1D C CR5 0 136.978 71.714 -8.522 +AOH C2A C2A C CH1 0 141.654 72.466 -12.203 +AOH C2B C2B C CR5 0 141.044 77.812 -9.096 +AOH C2C C2C C CR5 0 135.941 75.862 -6.471 +AOH C2D C2D C CR5 0 136.877 70.360 -8.925 +AOH C3A C3A C CH1 0 142.505 73.662 -11.671 +AOH C3B C3B C CR5 0 140.008 78.158 -8.270 +AOH C3C C3C C CR5 0 135.395 74.584 -6.526 +AOH C3D C3D C CR55 0 137.936 70.137 -9.841 +AOH C4A C4A C CR5 0 141.503 74.349 -10.747 +AOH C4B C4B C CR5 0 139.198 77.043 -8.139 +AOH C4C C4C C CR5 0 136.278 73.818 -7.303 +AOH C4D C4D C CR55 0 138.623 71.332 -9.957 +AOH CAA CAA C CH2 0 141.037 72.644 -13.608 +AOH CAB CAB C CH2 0 139.790 79.500 -7.616 +AOH CAC CAC C CH1 0 134.101 74.126 -5.891 +AOH CAD CAD C CR5 0 138.586 69.144 -10.702 +AOH CBA CBA C CH2 0 141.908 72.222 -14.798 +AOH CBB CBB C CH3 0 140.379 79.572 -6.213 +AOH CBC CBC C CH3 0 134.333 73.301 -4.645 +AOH CBD CBD C CH1 0 139.785 69.884 -11.419 +AOH CED CED C CH3 0 142.674 68.631 -9.394 +AOH CGA CGA C C 0 142.473 73.370 -15.581 +AOH CGD CGD C C 0 141.080 69.145 -11.116 +AOH CHA CHA C CR5 0 139.744 71.303 -10.863 +AOH CHB CHB C C1 0 141.682 75.673 -10.317 +AOH CHC CHC C C1 0 138.016 76.926 -7.384 +AOH CHD CHD C C1 0 136.179 72.448 -7.645 +AOH CMA CMA C CH3 0 143.793 73.234 -10.958 +AOH CMB CMB C CH3 0 142.176 78.716 -9.513 +AOH CMC CMC C CH3 0 135.328 77.033 -5.742 +AOH CMD CMD C CH3 0 135.882 69.327 -8.506 +AOH NA NA N NRD5 -1 140.480 73.545 -10.385 +AOH NC NC N NRD5 -1 137.332 74.606 -7.687 +AOH O1 O1 O OH1 0 133.328 73.429 -6.859 +AOH O1A O1A O O 0 141.955 73.855 -16.562 +AOH O1D O1D O O 0 141.707 68.551 -11.953 +AOH O2A O2A O O 0 143.642 73.794 -15.048 +AOH O2D O2D O O 0 141.431 69.249 -9.820 +AOH OBD OBD O O 0 138.322 67.965 -10.894 +AOH H12 H12 H H 0 145.375 74.557 -15.703 +AOH H11 H11 H H 0 144.103 75.243 -16.371 +AOH H2 H2 H H 0 145.232 75.858 -13.880 +AOH H43 H43 H H 0 142.438 76.881 -15.913 +AOH H41 H41 H H 0 142.709 78.370 -15.475 +AOH H42 H42 H H 0 141.730 77.460 -14.630 +AOH H52 H52 H H 0 144.192 77.298 -12.316 +AOH H51 H51 H H 0 143.115 78.331 -12.821 +AOH H61 H61 H H 0 144.807 79.540 -13.969 +AOH H62 H62 H H 0 145.882 78.504 -13.491 +AOH H71 H71 H H 0 144.757 79.552 -11.252 +AOH H92 H92 H H 0 147.020 80.883 -13.681 +AOH H91 H91 H H 0 148.037 81.249 -12.536 +AOH H93 H93 H H 0 146.933 82.289 -12.978 +AOH H101 H101 H H 0 147.189 81.774 -10.301 +AOH H102 H102 H H 0 146.096 80.785 -9.744 +AOH H112 H112 H H 0 144.387 82.307 -10.266 +AOH H111 H111 H H 0 145.412 83.264 -10.970 +AOH H151 H151 H H 0 143.670 86.124 -8.804 +AOH H1 H1 H H 0 143.158 84.785 -9.463 +AOH H5 H5 H H 0 144.328 85.599 -10.138 +AOH H141 H141 H H 0 144.902 85.924 -6.966 +AOH H142 H142 H H 0 146.318 85.248 -7.131 +AOH H143 H143 H H 0 145.139 84.453 -6.448 +AOH H121 H121 H H 0 146.105 82.953 -8.319 +AOH H2A H2A H H 0 142.179 71.623 -12.199 +AOH H3A H3A H H 0 142.784 74.281 -12.397 +AOH HAA2 HAA2 H H 0 140.782 73.591 -13.722 +AOH HAA1 HAA1 H H 0 140.203 72.118 -13.643 +AOH H6 H6 H H 0 138.824 79.683 -7.564 +AOH H3 H3 H H 0 140.190 80.210 -8.167 +AOH HAC HAC H H 0 133.574 74.915 -5.621 +AOH HBA2 HBA2 H H 0 141.363 71.672 -15.401 +AOH HBA1 HBA1 H H 0 142.648 71.658 -14.483 +AOH H4 H4 H H 0 140.212 80.454 -5.834 +AOH HBB1 HBB1 H H 0 141.340 79.413 -6.254 +AOH H7 H7 H H 0 139.963 78.894 -5.650 +AOH HBC1 HBC1 H H 0 134.781 72.481 -4.881 +AOH HBC3 HBC3 H H 0 133.486 73.097 -4.233 +AOH HBC2 HBC2 H H 0 134.879 73.800 -4.027 +AOH HBD HBD H H 0 139.665 69.911 -12.406 +AOH HED3 HED3 H H 0 142.632 67.674 -9.557 +AOH HED1 HED1 H H 0 142.806 68.793 -8.446 +AOH HED2 HED2 H H 0 143.414 69.014 -9.894 +AOH HHB HHB H H 0 142.466 76.097 -10.628 +AOH HHC2 HHC2 H H 0 137.799 77.707 -6.899 +AOH HHD1 HHD1 H H 0 135.499 71.950 -7.212 +AOH HMA3 HMA3 H H 0 144.277 74.023 -10.650 +AOH HMA2 HMA2 H H 0 144.362 72.732 -11.571 +AOH HMA1 HMA1 H H 0 143.577 72.674 -10.188 +AOH HMB3 HMB3 H H 0 141.836 79.601 -9.722 +AOH HMB2 HMB2 H H 0 142.616 78.362 -10.301 +AOH HMB1 HMB1 H H 0 142.821 78.783 -8.790 +AOH HMC3 HMC3 H H 0 134.375 77.074 -5.923 +AOH HMC1 HMC1 H H 0 135.731 77.863 -6.037 +AOH HMC2 HMC2 H H 0 135.470 76.931 -4.787 +AOH HMD1 HMD1 H H 0 135.775 68.672 -9.216 +AOH HMD3 HMD3 H H 0 135.027 69.753 -8.328 +AOH HMD2 HMD2 H H 0 136.195 68.883 -7.700 +AOH H8 H8 H H 0 132.514 73.364 -6.604 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AOH C1 C(CCH)(OC)(H)2 +AOH C2 C(CHHO)(CCC)(H) +AOH C3 C(CCHH)(CH3)(CCH) +AOH C4 C(CCC)(H)3 +AOH C5 C(CCHH)(CCC)(H)2 +AOH C6 C(CCHH)(CCH)(H)2 +AOH C7 C(CCHH)(CCC)(H) +AOH C8 C(CCHH)(CH3)(CCH) +AOH C9 C(CCC)(H)3 +AOH C10 C(CCHH)(CCC)(H)2 +AOH C11 C(CCHH)(CCH)(H)2 +AOH C15 C(CCC)(H)3 +AOH C14 C(CCC)(H)3 +AOH C13 C(CH3)2(CCH) +AOH C12 C(CCHH)(CCC)(H) +AOH NB N[5a](C[5a]C[5a]C)2{2|C<4>} +AOH ND N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +AOH C1A C[5](C[5]C[5,5a]C[5])(C[5]C[5]CH)(N[5]C[5]){1|C<4>,1|N<2>,2|H<1>,4|C<3>} +AOH C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +AOH C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +AOH C1D C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5a]H){2|C<3>} +AOH C2A C[5](C[5]C[5]N[5])(C[5]C[5]CH)(CCHH)(H){1|C<4>,2|C<3>} +AOH C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +AOH C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +AOH C2D C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} +AOH C3A C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H){1|C<3>} +AOH C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +AOH C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHO){1|C<3>} +AOH C3D C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){1|H<1>,3|C<3>} +AOH C4A C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +AOH C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +AOH C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +AOH C4D C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a])(C[5]C[5]2){1|H<1>,1|N<2>,1|O<1>,2|C<3>,2|C<4>} +AOH CAA C(C[5]C[5]2H)(CCHH)(H)2 +AOH CAB C(C[5a]C[5a]2)(CH3)(H)2 +AOH CAC C(C[5a]C[5a]2)(CH3)(OH)(H) +AOH CAD C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(O){1|C<4>,1|N<2>,2|C<3>} +AOH CBA C(CC[5]HH)(COO)(H)2 +AOH CBB C(CC[5a]HH)(H)3 +AOH CBC C(CC[5a]HO)(H)3 +AOH CBD C[5](C[5]C[5,5a]C[5])(C[5]C[5,5a]O)(COO)(H){1|C<3>,1|C<4>,2|N<2>} +AOH CED C(OC)(H)3 +AOH CGA C(CCHH)(OC)(O) +AOH CGD C(C[5]C[5]2H)(OC)(O) +AOH CHA C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]CH){1|H<1>,1|O<1>,2|C<4>,3|C<3>} +AOH CHB C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +AOH CHC C(C[5a]C[5a]N[5a])2(H) +AOH CHD C(C[5a]C[5a]N[5a])2(H) +AOH CMA C(C[5]C[5]2H)(H)3 +AOH CMB C(C[5a]C[5a]2)(H)3 +AOH CMC C(C[5a]C[5a]2)(H)3 +AOH CMD C(C[5a]C[5,5a]C[5a])(H)3 +AOH NA N[5](C[5]C[5]2)(C[5]C[5]C){1|C<3>,2|H<1>,3|C<4>} +AOH NC N[5a](C[5a]C[5a]C)2{2|C<4>} +AOH O1 O(CC[5a]CH)(H) +AOH O1A O(CCO) +AOH O1D O(CC[5]O) +AOH O2A O(CCHH)(CCO) +AOH O2D O(CC[5]O)(CH3) +AOH OBD O(C[5]C[5,5a]C[5]) +AOH H12 H(CCHO) +AOH H11 H(CCHO) +AOH H2 H(CCC) +AOH H43 H(CCHH) +AOH H41 H(CCHH) +AOH H42 H(CCHH) +AOH H52 H(CCCH) +AOH H51 H(CCCH) +AOH H61 H(CCCH) +AOH H62 H(CCCH) +AOH H71 H(CCC) +AOH H92 H(CCHH) +AOH H91 H(CCHH) +AOH H93 H(CCHH) +AOH H101 H(CCCH) +AOH H102 H(CCCH) +AOH H112 H(CCCH) +AOH H111 H(CCCH) +AOH H151 H(CCHH) +AOH H1 H(CCHH) +AOH H5 H(CCHH) +AOH H141 H(CCHH) +AOH H142 H(CCHH) +AOH H143 H(CCHH) +AOH H121 H(CCC) +AOH H2A H(C[5]C[5]2C) +AOH H3A H(C[5]C[5]2C) +AOH HAA2 H(CC[5]CH) +AOH HAA1 H(CC[5]CH) +AOH H6 H(CC[5a]CH) +AOH H3 H(CC[5a]CH) +AOH HAC H(CC[5a]CO) +AOH HBA2 H(CCCH) +AOH HBA1 H(CCCH) +AOH H4 H(CCHH) +AOH HBB1 H(CCHH) +AOH H7 H(CCHH) +AOH HBC1 H(CCHH) +AOH HBC3 H(CCHH) +AOH HBC2 H(CCHH) +AOH HBD H(C[5]C[5]2C) +AOH HED3 H(CHHO) +AOH HED1 H(CHHO) +AOH HED2 H(CHHO) +AOH HHB H(CC[5a]C[5]) +AOH HHC2 H(CC[5a]2) +AOH HHD1 H(CC[5a]2) +AOH HMA3 H(CC[5]HH) +AOH HMA2 H(CC[5]HH) +AOH HMA1 H(CC[5]HH) +AOH HMB3 H(CC[5a]HH) +AOH HMB2 H(CC[5a]HH) +AOH HMB1 H(CC[5a]HH) +AOH HMC3 H(CC[5a]HH) +AOH HMC1 H(CC[5a]HH) +AOH HMC2 H(CC[5a]HH) +AOH HMD1 H(CC[5a]HH) +AOH HMD3 H(CC[5a]HH) +AOH HMD2 H(CC[5a]HH) +AOH H8 H(OC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +AOH NB MG SINGLE n 2.09 0.04 2.09 0.04 +AOH ND MG SINGLE n 2.09 0.04 2.09 0.04 +AOH NA MG SINGLE n 2.09 0.04 2.09 0.04 +AOH NC MG SINGLE n 2.09 0.04 2.09 0.04 +AOH C1 C2 SINGLE n 1.481 0.0200 1.481 0.0200 +AOH C1 O2A SINGLE n 1.447 0.0143 1.447 0.0143 +AOH C2 C3 DOUBLE n 1.330 0.0100 1.330 0.0100 +AOH C3 C4 SINGLE n 1.506 0.0100 1.506 0.0100 +AOH C3 C5 SINGLE n 1.510 0.0101 1.510 0.0101 +AOH C5 C6 SINGLE n 1.530 0.0200 1.530 0.0200 +AOH C6 C7 SINGLE n 1.499 0.0144 1.499 0.0144 +AOH C7 C8 DOUBLE n 1.334 0.0100 1.334 0.0100 +AOH C8 C9 SINGLE n 1.506 0.0100 1.506 0.0100 +AOH C8 C10 SINGLE n 1.510 0.0101 1.510 0.0101 +AOH C10 C11 SINGLE n 1.530 0.0200 1.530 0.0200 +AOH C11 C12 SINGLE n 1.499 0.0144 1.499 0.0144 +AOH C15 C13 SINGLE n 1.497 0.0185 1.497 0.0185 +AOH C14 C13 SINGLE n 1.497 0.0185 1.497 0.0185 +AOH C13 C12 DOUBLE n 1.327 0.0100 1.327 0.0100 +AOH NB C1B DOUBLE y 1.350 0.0200 1.350 0.0200 +AOH NB C4B SINGLE y 1.350 0.0200 1.350 0.0200 +AOH ND C1D SINGLE y 1.388 0.0200 1.388 0.0200 +AOH ND C4D DOUBLE y 1.388 0.0200 1.388 0.0200 +AOH C1A C2A SINGLE n 1.510 0.0135 1.510 0.0135 +AOH C1A CHA DOUBLE n 1.381 0.0127 1.381 0.0127 +AOH C1A NA SINGLE n 1.369 0.0152 1.369 0.0152 +AOH C1B C2B SINGLE y 1.361 0.0165 1.361 0.0165 +AOH C1B CHB SINGLE n 1.435 0.0190 1.435 0.0190 +AOH C1C C2C DOUBLE y 1.361 0.0165 1.361 0.0165 +AOH C1C CHC SINGLE n 1.393 0.0200 1.393 0.0200 +AOH C1C NC SINGLE y 1.350 0.0200 1.350 0.0200 +AOH C1D C2D SINGLE y 1.403 0.0200 1.403 0.0200 +AOH C1D CHD DOUBLE n 1.393 0.0200 1.393 0.0200 +AOH C2A C3A SINGLE n 1.558 0.0100 1.558 0.0100 +AOH C2A CAA SINGLE n 1.530 0.0133 1.530 0.0133 +AOH C2B C3B DOUBLE y 1.361 0.0149 1.361 0.0149 +AOH C2B CMB SINGLE n 1.501 0.0106 1.501 0.0106 +AOH C2C C3C SINGLE y 1.375 0.0200 1.375 0.0200 +AOH C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +AOH C2D C3D DOUBLE y 1.421 0.0200 1.421 0.0200 +AOH C2D CMD SINGLE n 1.493 0.0100 1.493 0.0100 +AOH C3A C4A SINGLE n 1.522 0.0143 1.522 0.0143 +AOH C3A CMA SINGLE n 1.522 0.0172 1.522 0.0172 +AOH C3B C4B SINGLE y 1.374 0.0147 1.374 0.0147 +AOH C3B CAB SINGLE n 1.502 0.0103 1.502 0.0103 +AOH C3C C4C DOUBLE y 1.381 0.0200 1.381 0.0200 +AOH C3C CAC SINGLE n 1.503 0.0100 1.503 0.0100 +AOH C3D C4D SINGLE y 1.395 0.0200 1.395 0.0200 +AOH C3D CAD SINGLE n 1.467 0.0164 1.467 0.0164 +AOH C4A CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +AOH C4A NA SINGLE n 1.349 0.0124 1.349 0.0124 +AOH C4B CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +AOH C4C CHD SINGLE n 1.393 0.0200 1.393 0.0200 +AOH C4C NC SINGLE y 1.350 0.0200 1.350 0.0200 +AOH C4D CHA SINGLE n 1.461 0.0200 1.461 0.0200 +AOH CAA CBA SINGLE n 1.526 0.0118 1.526 0.0118 +AOH CAB CBB SINGLE n 1.522 0.0170 1.522 0.0170 +AOH CAC CBC SINGLE n 1.506 0.0151 1.506 0.0151 +AOH CAC O1 SINGLE n 1.413 0.0200 1.413 0.0200 +AOH CAD CBD SINGLE n 1.579 0.0100 1.579 0.0100 +AOH CAD OBD DOUBLE n 1.223 0.0100 1.223 0.0100 +AOH CBA CGA SINGLE n 1.498 0.0167 1.498 0.0167 +AOH CBD CGD SINGLE n 1.518 0.0100 1.518 0.0100 +AOH CBD CHA SINGLE n 1.518 0.0100 1.518 0.0100 +AOH CED O2D SINGLE n 1.449 0.0100 1.449 0.0100 +AOH CGA O1A DOUBLE n 1.205 0.0181 1.205 0.0181 +AOH CGA O2A SINGLE n 1.343 0.0157 1.343 0.0157 +AOH CGD O1D DOUBLE n 1.200 0.0109 1.200 0.0109 +AOH CGD O2D SINGLE n 1.331 0.0167 1.331 0.0167 +AOH C1 H12 SINGLE n 1.092 0.0100 0.982 0.0200 +AOH C1 H11 SINGLE n 1.092 0.0100 0.982 0.0200 +AOH C2 H2 SINGLE n 1.085 0.0150 0.943 0.0155 +AOH C4 H43 SINGLE n 1.092 0.0100 0.969 0.0191 +AOH C4 H41 SINGLE n 1.092 0.0100 0.969 0.0191 +AOH C4 H42 SINGLE n 1.092 0.0100 0.969 0.0191 +AOH C5 H52 SINGLE n 1.092 0.0100 0.979 0.0156 +AOH C5 H51 SINGLE n 1.092 0.0100 0.979 0.0156 +AOH C6 H61 SINGLE n 1.092 0.0100 0.978 0.0196 +AOH C6 H62 SINGLE n 1.092 0.0100 0.978 0.0196 +AOH C7 H71 SINGLE n 1.085 0.0150 0.949 0.0200 +AOH C9 H92 SINGLE n 1.092 0.0100 0.969 0.0191 +AOH C9 H91 SINGLE n 1.092 0.0100 0.969 0.0191 +AOH C9 H93 SINGLE n 1.092 0.0100 0.969 0.0191 +AOH C10 H101 SINGLE n 1.092 0.0100 0.979 0.0156 +AOH C10 H102 SINGLE n 1.092 0.0100 0.979 0.0156 +AOH C11 H112 SINGLE n 1.092 0.0100 0.978 0.0196 +AOH C11 H111 SINGLE n 1.092 0.0100 0.978 0.0196 +AOH C15 H151 SINGLE n 1.092 0.0100 0.969 0.0191 +AOH C15 H1 SINGLE n 1.092 0.0100 0.969 0.0191 +AOH C15 H5 SINGLE n 1.092 0.0100 0.969 0.0191 +AOH C14 H141 SINGLE n 1.092 0.0100 0.969 0.0191 +AOH C14 H142 SINGLE n 1.092 0.0100 0.969 0.0191 +AOH C14 H143 SINGLE n 1.092 0.0100 0.969 0.0191 +AOH C12 H121 SINGLE n 1.085 0.0150 0.949 0.0200 +AOH C2A H2A SINGLE n 1.092 0.0100 0.992 0.0161 +AOH C3A H3A SINGLE n 1.092 0.0100 0.994 0.0103 +AOH CAA HAA2 SINGLE n 1.092 0.0100 0.985 0.0191 +AOH CAA HAA1 SINGLE n 1.092 0.0100 0.985 0.0191 +AOH CAB H6 SINGLE n 1.092 0.0100 0.985 0.0107 +AOH CAB H3 SINGLE n 1.092 0.0100 0.985 0.0107 +AOH CAC HAC SINGLE n 1.092 0.0100 0.991 0.0162 +AOH CBA HBA2 SINGLE n 1.092 0.0100 0.981 0.0172 +AOH CBA HBA1 SINGLE n 1.092 0.0100 0.981 0.0172 +AOH CBB H4 SINGLE n 1.092 0.0100 0.975 0.0134 +AOH CBB HBB1 SINGLE n 1.092 0.0100 0.975 0.0134 +AOH CBB H7 SINGLE n 1.092 0.0100 0.975 0.0134 +AOH CBC HBC1 SINGLE n 1.092 0.0100 0.964 0.0100 +AOH CBC HBC3 SINGLE n 1.092 0.0100 0.964 0.0100 +AOH CBC HBC2 SINGLE n 1.092 0.0100 0.964 0.0100 +AOH CBD HBD SINGLE n 1.092 0.0100 0.995 0.0100 +AOH CED HED3 SINGLE n 1.092 0.0100 0.971 0.0163 +AOH CED HED1 SINGLE n 1.092 0.0100 0.971 0.0163 +AOH CED HED2 SINGLE n 1.092 0.0100 0.971 0.0163 +AOH CHB HHB SINGLE n 1.085 0.0150 0.944 0.0100 +AOH CHC HHC2 SINGLE n 1.085 0.0150 0.948 0.0107 +AOH CHD HHD1 SINGLE n 1.085 0.0150 0.948 0.0107 +AOH CMA HMA3 SINGLE n 1.092 0.0100 0.975 0.0200 +AOH CMA HMA2 SINGLE n 1.092 0.0100 0.975 0.0200 +AOH CMA HMA1 SINGLE n 1.092 0.0100 0.975 0.0200 +AOH CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +AOH CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +AOH CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +AOH CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +AOH CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +AOH CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +AOH CMD HMD1 SINGLE n 1.092 0.0100 0.972 0.0113 +AOH CMD HMD3 SINGLE n 1.092 0.0100 0.972 0.0113 +AOH CMD HMD2 SINGLE n 1.092 0.0100 0.972 0.0113 +AOH O1 H8 SINGLE n 0.972 0.0180 0.853 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +AOH MG NB C1B 127.3755 5.0 +AOH MG NB C4B 127.3755 5.0 +AOH MG ND C1D 126.8340 5.0 +AOH MG ND C4D 126.8340 5.0 +AOH MG NA C1A 125.9545 5.0 +AOH MG NA C4A 125.9545 5.0 +AOH MG NC C1C 127.3755 5.0 +AOH MG NC C4C 127.3755 5.0 +AOH C2 C1 O2A 109.743 3.00 +AOH C2 C1 H12 109.744 1.70 +AOH C2 C1 H11 109.744 1.70 +AOH O2A C1 H12 109.337 1.50 +AOH O2A C1 H11 109.337 1.50 +AOH H12 C1 H11 108.530 1.50 +AOH C1 C2 C3 126.687 1.50 +AOH C1 C2 H2 116.859 3.00 +AOH C3 C2 H2 116.454 1.50 +AOH C2 C3 C4 123.136 3.00 +AOH C2 C3 C5 121.464 3.00 +AOH C4 C3 C5 115.400 1.50 +AOH C3 C4 H43 109.593 1.50 +AOH C3 C4 H41 109.593 1.50 +AOH C3 C4 H42 109.593 1.50 +AOH H43 C4 H41 109.310 2.16 +AOH H43 C4 H42 109.310 2.16 +AOH H41 C4 H42 109.310 2.16 +AOH C3 C5 C6 113.569 3.00 +AOH C3 C5 H52 108.787 1.50 +AOH C3 C5 H51 108.787 1.50 +AOH C6 C5 H52 108.900 1.50 +AOH C6 C5 H51 108.900 1.50 +AOH H52 C5 H51 107.670 1.50 +AOH C5 C6 C7 112.257 3.00 +AOH C5 C6 H61 109.163 1.50 +AOH C5 C6 H62 109.163 1.50 +AOH C7 C6 H61 109.189 1.50 +AOH C7 C6 H62 109.189 1.50 +AOH H61 C6 H62 107.682 2.95 +AOH C6 C7 C8 128.138 1.50 +AOH C6 C7 H71 115.645 2.32 +AOH C8 C7 H71 116.218 1.50 +AOH C7 C8 C9 123.875 1.50 +AOH C7 C8 C10 121.019 1.50 +AOH C9 C8 C10 115.106 1.50 +AOH C8 C9 H92 109.593 1.50 +AOH C8 C9 H91 109.593 1.50 +AOH C8 C9 H93 109.593 1.50 +AOH H92 C9 H91 109.310 2.16 +AOH H92 C9 H93 109.310 2.16 +AOH H91 C9 H93 109.310 2.16 +AOH C8 C10 C11 113.569 3.00 +AOH C8 C10 H101 108.787 1.50 +AOH C8 C10 H102 108.787 1.50 +AOH C11 C10 H101 108.900 1.50 +AOH C11 C10 H102 108.900 1.50 +AOH H101 C10 H102 107.670 1.50 +AOH C10 C11 C12 112.257 3.00 +AOH C10 C11 H112 109.163 1.50 +AOH C10 C11 H111 109.163 1.50 +AOH C12 C11 H112 109.189 1.50 +AOH C12 C11 H111 109.189 1.50 +AOH H112 C11 H111 107.682 2.95 +AOH C13 C15 H151 109.631 1.50 +AOH C13 C15 H1 109.631 1.50 +AOH C13 C15 H5 109.631 1.50 +AOH H151 C15 H1 109.310 2.16 +AOH H151 C15 H5 109.310 2.16 +AOH H1 C15 H5 109.310 2.16 +AOH C13 C14 H141 109.631 1.50 +AOH C13 C14 H142 109.631 1.50 +AOH C13 C14 H143 109.631 1.50 +AOH H141 C14 H142 109.310 2.16 +AOH H141 C14 H143 109.310 2.16 +AOH H142 C14 H143 109.310 2.16 +AOH C15 C13 C14 114.609 1.50 +AOH C15 C13 C12 122.691 2.79 +AOH C14 C13 C12 122.691 2.79 +AOH C11 C12 C13 128.168 1.83 +AOH C11 C12 H121 115.670 2.32 +AOH C13 C12 H121 116.162 1.50 +AOH C1B NB C4B 105.249 3.00 +AOH C1D ND C4D 106.332 3.00 +AOH C2A C1A CHA 125.976 1.50 +AOH C2A C1A NA 113.172 1.50 +AOH CHA C1A NA 120.852 1.50 +AOH NB C1B C2B 108.743 1.50 +AOH NB C1B CHB 122.751 3.00 +AOH C2B C1B CHB 128.506 3.00 +AOH C2C C1C CHC 128.506 3.00 +AOH C2C C1C NC 108.743 1.50 +AOH CHC C1C NC 122.751 3.00 +AOH ND C1D C2D 109.090 1.50 +AOH ND C1D CHD 122.578 3.00 +AOH C2D C1D CHD 128.332 3.00 +AOH C1A C2A C3A 101.706 1.50 +AOH C1A C2A CAA 112.476 3.00 +AOH C1A C2A H2A 110.823 3.00 +AOH C3A C2A CAA 112.326 3.00 +AOH C3A C2A H2A 110.493 3.00 +AOH CAA C2A H2A 108.352 2.14 +AOH C1B C2B C3B 108.632 3.00 +AOH C1B C2B CMB 126.624 1.50 +AOH C3B C2B CMB 124.744 3.00 +AOH C1C C2C C3C 108.632 3.00 +AOH C1C C2C CMC 126.744 1.50 +AOH C3C C2C CMC 124.624 3.00 +AOH C1D C2D C3D 107.688 3.00 +AOH C1D C2D CMD 126.278 3.00 +AOH C3D C2D CMD 126.034 2.54 +AOH C2A C3A C4A 101.953 1.50 +AOH C2A C3A CMA 112.414 1.50 +AOH C2A C3A H3A 110.907 3.00 +AOH C4A C3A CMA 112.951 1.50 +AOH C4A C3A H3A 110.632 3.00 +AOH CMA C3A H3A 106.927 3.00 +AOH C2B C3B C4B 108.632 3.00 +AOH C2B C3B CAB 125.891 1.50 +AOH C4B C3B CAB 125.476 3.00 +AOH C2C C3C C4C 108.632 3.00 +AOH C2C C3C CAC 125.684 3.00 +AOH C4C C3C CAC 125.684 3.00 +AOH C2D C3D C4D 108.166 3.00 +AOH C2D C3D CAD 143.238 2.44 +AOH C4D C3D CAD 108.596 3.00 +AOH C3A C4A CHB 122.183 2.05 +AOH C3A C4A NA 113.574 1.50 +AOH CHB C4A NA 124.242 1.50 +AOH NB C4B C3B 108.743 1.50 +AOH NB C4B CHC 122.751 3.00 +AOH C3B C4B CHC 128.506 3.00 +AOH C3C C4C CHD 128.506 3.00 +AOH C3C C4C NC 108.743 1.50 +AOH CHD C4C NC 122.751 3.00 +AOH ND C4D C3D 108.723 3.00 +AOH ND C4D CHA 138.344 3.00 +AOH C3D C4D CHA 112.932 3.00 +AOH C2A CAA CBA 114.776 1.50 +AOH C2A CAA HAA2 108.647 1.50 +AOH C2A CAA HAA1 108.647 1.50 +AOH CBA CAA HAA2 108.901 1.50 +AOH CBA CAA HAA1 108.901 1.50 +AOH HAA2 CAA HAA1 107.711 1.50 +AOH C3B CAB CBB 112.705 1.50 +AOH C3B CAB H6 109.068 1.50 +AOH C3B CAB H3 109.068 1.50 +AOH CBB CAB H6 108.996 1.50 +AOH CBB CAB H3 108.996 1.50 +AOH H6 CAB H3 107.849 1.50 +AOH C3C CAC CBC 112.400 1.50 +AOH C3C CAC O1 108.273 2.37 +AOH C3C CAC HAC 108.777 1.50 +AOH CBC CAC O1 111.046 2.97 +AOH CBC CAC HAC 108.106 1.50 +AOH O1 CAC HAC 108.156 1.50 +AOH C3D CAD CBD 106.575 1.50 +AOH C3D CAD OBD 130.496 1.50 +AOH CBD CAD OBD 122.928 1.50 +AOH CAA CBA CGA 112.753 3.00 +AOH CAA CBA HBA2 108.907 1.50 +AOH CAA CBA HBA1 108.907 1.50 +AOH CGA CBA HBA2 108.908 1.50 +AOH CGA CBA HBA1 108.908 1.50 +AOH HBA2 CBA HBA1 107.539 1.50 +AOH CAB CBB H4 109.532 1.50 +AOH CAB CBB HBB1 109.532 1.50 +AOH CAB CBB H7 109.532 1.50 +AOH H4 CBB HBB1 109.323 2.47 +AOH H4 CBB H7 109.323 2.47 +AOH HBB1 CBB H7 109.323 2.47 +AOH CAC CBC HBC1 109.487 1.50 +AOH CAC CBC HBC3 109.487 1.50 +AOH CAC CBC HBC2 109.487 1.50 +AOH HBC1 CBC HBC3 109.472 1.50 +AOH HBC1 CBC HBC2 109.472 1.50 +AOH HBC3 CBC HBC2 109.472 1.50 +AOH CAD CBD CGD 108.936 3.00 +AOH CAD CBD CHA 104.366 1.50 +AOH CAD CBD HBD 112.478 3.00 +AOH CGD CBD CHA 112.379 1.50 +AOH CGD CBD HBD 108.997 2.84 +AOH CHA CBD HBD 109.659 1.50 +AOH O2D CED HED3 109.385 1.50 +AOH O2D CED HED1 109.385 1.50 +AOH O2D CED HED2 109.385 1.50 +AOH HED3 CED HED1 109.526 2.98 +AOH HED3 CED HED2 109.526 2.98 +AOH HED1 CED HED2 109.526 2.98 +AOH CBA CGA O1A 125.336 1.50 +AOH CBA CGA O2A 111.652 1.50 +AOH O1A CGA O2A 123.012 1.56 +AOH CBD CGD O1D 124.250 1.50 +AOH CBD CGD O2D 112.094 1.50 +AOH O1D CGD O2D 123.655 1.75 +AOH C1A CHA C4D 128.223 3.00 +AOH C1A CHA CBD 126.054 1.50 +AOH C4D CHA CBD 105.724 1.50 +AOH C1B CHB C4A 126.280 3.00 +AOH C1B CHB HHB 116.999 3.00 +AOH C4A CHB HHB 116.721 1.50 +AOH C1C CHC C4B 124.237 3.00 +AOH C1C CHC HHC2 117.882 3.00 +AOH C4B CHC HHC2 117.882 3.00 +AOH C1D CHD C4C 124.237 3.00 +AOH C1D CHD HHD1 117.882 3.00 +AOH C4C CHD HHD1 117.882 3.00 +AOH C3A CMA HMA3 109.886 1.50 +AOH C3A CMA HMA2 109.886 1.50 +AOH C3A CMA HMA1 109.886 1.50 +AOH HMA3 CMA HMA2 109.374 2.18 +AOH HMA3 CMA HMA1 109.374 2.18 +AOH HMA2 CMA HMA1 109.374 2.18 +AOH C2B CMB HMB3 109.572 1.50 +AOH C2B CMB HMB2 109.572 1.50 +AOH C2B CMB HMB1 109.572 1.50 +AOH HMB3 CMB HMB2 109.322 1.87 +AOH HMB3 CMB HMB1 109.322 1.87 +AOH HMB2 CMB HMB1 109.322 1.87 +AOH C2C CMC HMC3 109.572 1.50 +AOH C2C CMC HMC1 109.572 1.50 +AOH C2C CMC HMC2 109.572 1.50 +AOH HMC3 CMC HMC1 109.322 1.87 +AOH HMC3 CMC HMC2 109.322 1.87 +AOH HMC1 CMC HMC2 109.322 1.87 +AOH C2D CMD HMD1 109.553 1.50 +AOH C2D CMD HMD3 109.553 1.50 +AOH C2D CMD HMD2 109.553 1.50 +AOH HMD1 CMD HMD3 109.464 1.50 +AOH HMD1 CMD HMD2 109.464 1.50 +AOH HMD3 CMD HMD2 109.464 1.50 +AOH C1A NA C4A 108.091 1.50 +AOH C1C NC C4C 105.249 3.00 +AOH CAC O1 H8 108.896 3.00 +AOH C1 O2A CGA 116.186 3.00 +AOH CED O2D CGD 116.110 1.50 +AOH NA MG ND 87.68 4.56 +AOH NA MG NB 87.68 4.56 +AOH NA MG NC 156.75 5.59 +AOH ND MG NB 156.75 5.59 +AOH ND MG NC 87.68 4.56 +AOH NB MG NC 87.68 4.56 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +AOH sp2_sp3_1 C3 C2 C1 O2A 120.000 20.0 6 +AOH sp2_sp3_2 C2 C1 O2A CGA 180.000 20.0 3 +AOH sp2_sp3_3 C13 C12 C11 C10 120.000 20.0 6 +AOH sp2_sp3_4 C14 C13 C15 H151 0.000 20.0 6 +AOH sp2_sp3_5 C15 C13 C14 H141 0.000 20.0 6 +AOH sp2_sp2_1 C11 C12 C13 C15 180.000 5.0 2 +AOH const_0 CHB C1B NB C4B 180.000 0.0 1 +AOH const_1 CHC C4B NB C1B 180.000 0.0 1 +AOH const_2 CHD C1D ND C4D 180.000 0.0 1 +AOH const_3 C3D C4D ND C1D 0.000 0.0 1 +AOH sp2_sp3_6 CHA C1A C2A CAA -60.000 20.0 6 +AOH sp2_sp2_2 C2A C1A CHA C4D 0.000 5.0 2 +AOH sp2_sp2_3 C2A C1A NA C4A 0.000 5.0 1 +AOH const_4 CHB C1B C2B CMB 0.000 0.0 1 +AOH sp2_sp2_4 NB C1B CHB C4A 0.000 5.0 2 +AOH const_5 CHC C1C C2C CMC 0.000 0.0 1 +AOH sp2_sp2_5 C2C C1C CHC C4B 180.000 5.0 2 +AOH const_6 CHC C1C NC C4C 180.000 0.0 1 +AOH sp2_sp2_6 C1 C2 C3 C4 0.000 5.0 2 +AOH const_7 CHD C1D C2D CMD 0.000 0.0 1 +AOH sp2_sp2_7 ND C1D CHD C4C 0.000 5.0 2 +AOH sp3_sp3_1 CAA C2A C3A CMA -60.000 10.0 3 +AOH sp3_sp3_2 C1A C2A CAA CBA 180.000 10.0 3 +AOH const_8 CMB C2B C3B CAB 0.000 0.0 1 +AOH sp2_sp3_7 C1B C2B CMB HMB3 150.000 20.0 6 +AOH const_9 CMC C2C C3C CAC 0.000 0.0 1 +AOH sp2_sp3_8 C1C C2C CMC HMC3 150.000 20.0 6 +AOH const_10 CMD C2D C3D C4D 180.000 0.0 1 +AOH sp2_sp3_9 C1D C2D CMD HMD1 150.000 20.0 6 +AOH sp2_sp3_10 CHB C4A C3A CMA -60.000 20.0 6 +AOH sp3_sp3_3 C2A C3A CMA HMA3 180.000 10.0 3 +AOH const_11 CAB C3B C4B CHC 0.000 0.0 1 +AOH sp2_sp3_11 C2B C3B CAB CBB -90.000 20.0 6 +AOH const_12 CAC C3C C4C CHD 0.000 0.0 1 +AOH sp2_sp3_12 C2C C3C CAC CBC 150.000 20.0 6 +AOH const_13 C2D C3D C4D ND 0.000 0.0 1 +AOH sp2_sp2_8 C2D C3D CAD OBD 0.000 5.0 1 +AOH sp2_sp2_9 C3A C4A CHB C1B 180.000 5.0 2 +AOH sp2_sp2_10 CHB C4A NA C1A 180.000 5.0 1 +AOH sp2_sp3_13 C2 C3 C4 H43 0.000 20.0 6 +AOH sp2_sp3_14 C2 C3 C5 C6 120.000 20.0 6 +AOH sp2_sp2_11 NB C4B CHC C1C 0.000 5.0 2 +AOH sp2_sp2_12 C3C C4C CHD C1D 180.000 5.0 2 +AOH const_14 CHD C4C NC C1C 180.000 0.0 1 +AOH sp2_sp2_13 ND C4D CHA C1A 0.000 5.0 1 +AOH sp3_sp3_4 C2A CAA CBA CGA 180.000 10.0 3 +AOH sp3_sp3_5 C3B CAB CBB H4 180.000 10.0 3 +AOH sp3_sp3_6 O1 CAC CBC HBC1 60.000 10.0 3 +AOH sp3_sp3_7 CBC CAC O1 H8 60.000 10.0 3 +AOH sp2_sp3_15 OBD CAD CBD CGD -60.000 20.0 6 +AOH sp2_sp3_16 O1A CGA CBA CAA 120.000 20.0 6 +AOH sp2_sp3_17 O1D CGD CBD CAD 0.000 20.0 6 +AOH sp2_sp3_18 C1A CHA CBD CGD -60.000 20.0 6 +AOH sp2_sp3_19 HED3 CED O2D CGD -60.000 20.0 3 +AOH sp2_sp2_14 CBA CGA O2A C1 180.000 5.0 2 +AOH sp2_sp2_15 O1D CGD O2D CED 0.000 5.0 2 +AOH sp3_sp3_8 C3 C5 C6 C7 180.000 10.0 3 +AOH sp2_sp3_20 C8 C7 C6 C5 120.000 20.0 6 +AOH sp2_sp2_16 C6 C7 C8 C9 0.000 5.0 2 +AOH sp2_sp3_21 C7 C8 C9 H92 0.000 20.0 6 +AOH sp2_sp3_22 C7 C8 C10 C11 120.000 20.0 6 +AOH sp3_sp3_9 C8 C10 C11 C12 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +AOH chir_1 C2A C1A C3A CAA positive +AOH chir_2 C3A C4A C2A CMA positive +AOH chir_3 CAC O1 C3C CBC positive +AOH chir_4 CBD CGD CAD CHA negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +AOH plan-19 MG 0.060 +AOH plan-19 NB 0.060 +AOH plan-19 C1B 0.060 +AOH plan-19 C4B 0.060 +AOH plan-20 MG 0.060 +AOH plan-20 ND 0.060 +AOH plan-20 C1D 0.060 +AOH plan-20 C4D 0.060 +AOH plan-21 MG 0.060 +AOH plan-21 NA 0.060 +AOH plan-21 C1A 0.060 +AOH plan-21 C4A 0.060 +AOH plan-22 MG 0.060 +AOH plan-22 NC 0.060 +AOH plan-22 C1C 0.060 +AOH plan-22 C4C 0.060 +AOH plan-1 C1B 0.020 +AOH plan-1 C2B 0.020 +AOH plan-1 C3B 0.020 +AOH plan-1 C4B 0.020 +AOH plan-1 CAB 0.020 +AOH plan-1 CHB 0.020 +AOH plan-1 CHC 0.020 +AOH plan-1 CMB 0.020 +AOH plan-1 NB 0.020 +AOH plan-2 C1D 0.020 +AOH plan-2 C2D 0.020 +AOH plan-2 C3D 0.020 +AOH plan-2 C4D 0.020 +AOH plan-2 CAD 0.020 +AOH plan-2 CHA 0.020 +AOH plan-2 CHD 0.020 +AOH plan-2 CMD 0.020 +AOH plan-2 ND 0.020 +AOH plan-3 C1C 0.020 +AOH plan-3 C2C 0.020 +AOH plan-3 C3C 0.020 +AOH plan-3 C4C 0.020 +AOH plan-3 CAC 0.020 +AOH plan-3 CHC 0.020 +AOH plan-3 CHD 0.020 +AOH plan-3 CMC 0.020 +AOH plan-3 NC 0.020 +AOH plan-4 C1 0.020 +AOH plan-4 C2 0.020 +AOH plan-4 C3 0.020 +AOH plan-4 H2 0.020 +AOH plan-5 C2 0.020 +AOH plan-5 C3 0.020 +AOH plan-5 C4 0.020 +AOH plan-5 C5 0.020 +AOH plan-6 C6 0.020 +AOH plan-6 C7 0.020 +AOH plan-6 C8 0.020 +AOH plan-6 H71 0.020 +AOH plan-7 C10 0.020 +AOH plan-7 C7 0.020 +AOH plan-7 C8 0.020 +AOH plan-7 C9 0.020 +AOH plan-8 C12 0.020 +AOH plan-8 C13 0.020 +AOH plan-8 C14 0.020 +AOH plan-8 C15 0.020 +AOH plan-9 C11 0.020 +AOH plan-9 C12 0.020 +AOH plan-9 C13 0.020 +AOH plan-9 H121 0.020 +AOH plan-10 C1A 0.020 +AOH plan-10 C2A 0.020 +AOH plan-10 CHA 0.020 +AOH plan-10 NA 0.020 +AOH plan-11 C3A 0.020 +AOH plan-11 C4A 0.020 +AOH plan-11 CHB 0.020 +AOH plan-11 NA 0.020 +AOH plan-12 C3D 0.020 +AOH plan-12 CAD 0.020 +AOH plan-12 CBD 0.020 +AOH plan-12 OBD 0.020 +AOH plan-13 CBA 0.020 +AOH plan-13 CGA 0.020 +AOH plan-13 O1A 0.020 +AOH plan-13 O2A 0.020 +AOH plan-14 CBD 0.020 +AOH plan-14 CGD 0.020 +AOH plan-14 O1D 0.020 +AOH plan-14 O2D 0.020 +AOH plan-15 C1A 0.020 +AOH plan-15 C4D 0.020 +AOH plan-15 CBD 0.020 +AOH plan-15 CHA 0.020 +AOH plan-16 C1B 0.020 +AOH plan-16 C4A 0.020 +AOH plan-16 CHB 0.020 +AOH plan-16 HHB 0.020 +AOH plan-17 C1C 0.020 +AOH plan-17 C4B 0.020 +AOH plan-17 CHC 0.020 +AOH plan-17 HHC2 0.020 +AOH plan-18 C1D 0.020 +AOH plan-18 C4C 0.020 +AOH plan-18 CHD 0.020 +AOH plan-18 HHD1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +AOH ring-1 NB YES +AOH ring-1 C1B YES +AOH ring-1 C2B YES +AOH ring-1 C3B YES +AOH ring-1 C4B YES +AOH ring-2 ND YES +AOH ring-2 C1D YES +AOH ring-2 C2D YES +AOH ring-2 C3D YES +AOH ring-2 C4D YES +AOH ring-3 C1A NO +AOH ring-3 C2A NO +AOH ring-3 C3A NO +AOH ring-3 C4A NO +AOH ring-3 NA NO +AOH ring-4 C1C YES +AOH ring-4 C2C YES +AOH ring-4 C3C YES +AOH ring-4 C4C YES +AOH ring-4 NC YES +AOH ring-5 C3D NO +AOH ring-5 C4D NO +AOH ring-5 CAD NO +AOH ring-5 CBD NO +AOH ring-5 CHA NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AOH acedrg 311 'dictionary generator' +AOH 'acedrg_database' 12 'data source' +AOH rdkit 2019.09.1 'Chemoinformatics tool' +AOH servalcat 0.4.93 'optimization tool' +AOH metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/AOV.cif b/a/AOV.cif new file mode 100644 index 000000000..edc0fd8c4 --- /dev/null +++ b/a/AOV.cif @@ -0,0 +1,385 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +AOV AOV "ADP ORTHOVANADATE" NON-POLYMER 46 31 . + +data_comp_AOV +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +AOV VG VG V V 6.00 18.622 -5.672 -30.728 +AOV PB PB P P 0 18.163 -7.823 -28.907 +AOV O1B O1B O O 0 19.598 -7.964 -29.376 +AOV O2B O2B O OP -1 17.343 -9.073 -29.162 +AOV O3B O3B O OP -1 17.492 -6.569 -29.434 +AOV PA PA P P 0 19.073 -8.433 -26.175 +AOV O1A O1A O O 0 19.255 -9.835 -26.629 +AOV O2A O2A O OP -1 20.298 -7.650 -25.865 +AOV O3A O3A O O2 0 18.233 -7.656 -27.297 +AOV "O5'" O5' O O2 0 18.058 -8.427 -24.934 +AOV "C5'" C5' C CH2 0 17.727 -7.154 -24.294 +AOV "C4'" C4' C CH1 0 17.735 -7.310 -22.789 +AOV "O4'" O4' O O2 0 16.844 -8.381 -22.411 +AOV "C3'" C3' C CH1 0 19.079 -7.678 -22.147 +AOV "O3'" O3' O OH1 0 19.830 -6.492 -21.914 +AOV "C2'" C2' C CH1 0 18.655 -8.399 -20.858 +AOV "O2'" O2' O OH1 0 18.447 -7.512 -19.775 +AOV "C1'" C1' C CH1 0 17.347 -9.084 -21.276 +AOV N9 N9 N NR5 0 17.505 -10.503 -21.615 +AOV C8 C8 C CR15 0 17.554 -11.095 -22.853 +AOV N7 N7 N NRD5 0 17.703 -12.396 -22.813 +AOV C5 C5 C CR56 0 17.757 -12.685 -21.458 +AOV C6 C6 C CR6 0 17.907 -13.899 -20.762 +AOV N6 N6 N NH2 0 18.033 -15.084 -21.360 +AOV N1 N1 N NRD6 0 17.921 -13.841 -19.408 +AOV C2 C2 C CR16 0 17.793 -12.648 -18.816 +AOV N3 N3 N NRD6 0 17.647 -11.448 -19.367 +AOV C4 C4 C CR56 0 17.635 -11.530 -20.709 +AOV O1G O1G O O -1 19.582 -4.940 -29.219 +AOV O2G O2G O O -1 17.719 -4.440 -31.238 +AOV O3G O3G O O -1 18.181 -7.100 -31.953 +AOV O4G O4G O O -1 20.266 -5.481 -31.722 +AOV "H5'1" H5'1 H H 0 16.826 -6.862 -24.587 +AOV "H5'2" H5'2 H H 0 18.378 -6.454 -24.557 +AOV "H4'" H4' H H 0 17.406 -6.462 -22.392 +AOV "H3'" H3' H H 0 19.600 -8.297 -22.724 +AOV HA HA H H 0 20.612 -6.680 -21.669 +AOV "H2'" H2' H H 0 19.328 -9.085 -20.616 +AOV HB HB H H 0 18.361 -7.938 -19.054 +AOV "H1'" H1' H H 0 16.674 -9.000 -20.519 +AOV H8 H8 H H 0 17.484 -10.613 -23.655 +AOV H61N H61N H H 0 18.125 -15.816 -20.879 +AOV H62N H62N H H 0 18.026 -15.136 -22.239 +AOV H2 H2 H H 0 17.809 -12.661 -17.870 +AOV H2G1 H2G1 H H 0 16.882 -4.648 -31.167 +AOV H3G1 H3G1 H H 0 17.320 -7.179 -32.007 +AOV H4G1 H4G1 H H 0 20.084 -5.365 -32.561 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AOV PB P(OP)(O)3 +AOV O1B O(PO3) +AOV O2B O(PO3) +AOV O3B O(PO3) +AOV PA P(OC)(OP)(O)2 +AOV O1A O(PO3) +AOV O2A O(PO3) +AOV O3A O(PO3)2 +AOV "O5'" O(CC[5]HH)(PO3) +AOV "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +AOV "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +AOV "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +AOV "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +AOV "O3'" O(C[5]C[5]2H)(H) +AOV "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +AOV "O2'" O(C[5]C[5]2H)(H) +AOV "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +AOV N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +AOV C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +AOV N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +AOV C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +AOV C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +AOV N6 N(C[6a]C[5a,6a]N[6a])(H)2 +AOV N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +AOV C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +AOV N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +AOV C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +AOV O1G O +AOV O2G O(H) +AOV O3G O(H) +AOV O4G O(H) +AOV "H5'1" H(CC[5]HO) +AOV "H5'2" H(CC[5]HO) +AOV "H4'" H(C[5]C[5]O[5]C) +AOV "H3'" H(C[5]C[5]2O) +AOV HA H(OC[5]) +AOV "H2'" H(C[5]C[5]2O) +AOV HB H(OC[5]) +AOV "H1'" H(C[5]N[5a]C[5]O[5]) +AOV H8 H(C[5a]N[5a]2) +AOV H61N H(NC[6a]H) +AOV H62N H(NC[6a]H) +AOV H2 H(C[6a]N[6a]2) +AOV H2G1 H(O) +AOV H3G1 H(O) +AOV H4G1 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +AOV O3B VG SINGLE n 1.93 0.06 1.93 0.06 +AOV VG O1G SINGLE n 1.93 0.06 1.93 0.06 +AOV VG O2G SINGLE n 1.61 0.03 1.61 0.03 +AOV VG O3G SINGLE n 1.93 0.06 1.93 0.06 +AOV VG O4G SINGLE n 1.93 0.06 1.93 0.06 +AOV PB O1B DOUBLE n 1.516 0.0200 1.516 0.0200 +AOV PB O2B SINGLE n 1.516 0.0200 1.516 0.0200 +AOV PB O3B SINGLE n 1.516 0.0200 1.516 0.0200 +AOV PB O3A SINGLE n 1.620 0.0143 1.620 0.0143 +AOV PA O1A DOUBLE n 1.485 0.0100 1.485 0.0100 +AOV PA O2A SINGLE n 1.485 0.0100 1.485 0.0100 +AOV PA O3A SINGLE n 1.601 0.0120 1.601 0.0120 +AOV PA "O5'" SINGLE n 1.598 0.0100 1.598 0.0100 +AOV "O5'" "C5'" SINGLE n 1.445 0.0200 1.445 0.0200 +AOV "C5'" "C4'" SINGLE n 1.509 0.0100 1.509 0.0100 +AOV "C4'" "O4'" SINGLE n 1.444 0.0100 1.444 0.0100 +AOV "C4'" "C3'" SINGLE n 1.532 0.0100 1.532 0.0100 +AOV "O4'" "C1'" SINGLE n 1.423 0.0100 1.423 0.0100 +AOV "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 +AOV "C3'" "C2'" SINGLE n 1.532 0.0103 1.532 0.0103 +AOV "C2'" "O2'" SINGLE n 1.412 0.0100 1.412 0.0100 +AOV "C2'" "C1'" SINGLE n 1.528 0.0100 1.528 0.0100 +AOV "C1'" N9 SINGLE n 1.462 0.0102 1.462 0.0102 +AOV N9 C8 SINGLE y 1.371 0.0100 1.371 0.0100 +AOV N9 C4 SINGLE y 1.374 0.0101 1.374 0.0101 +AOV C8 N7 DOUBLE y 1.311 0.0100 1.311 0.0100 +AOV N7 C5 SINGLE y 1.388 0.0100 1.388 0.0100 +AOV C5 C6 SINGLE y 1.407 0.0100 1.407 0.0100 +AOV C5 C4 DOUBLE y 1.382 0.0100 1.382 0.0100 +AOV C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +AOV C6 N1 DOUBLE y 1.355 0.0106 1.355 0.0106 +AOV N1 C2 SINGLE y 1.338 0.0100 1.338 0.0100 +AOV C2 N3 DOUBLE y 1.329 0.0100 1.329 0.0100 +AOV N3 C4 SINGLE y 1.344 0.0100 1.344 0.0100 +AOV "C5'" "H5'1" SINGLE n 1.092 0.0100 0.991 0.0200 +AOV "C5'" "H5'2" SINGLE n 1.092 0.0100 0.991 0.0200 +AOV "C4'" "H4'" SINGLE n 1.092 0.0100 0.990 0.0200 +AOV "C3'" "H3'" SINGLE n 1.092 0.0100 0.991 0.0200 +AOV "O3'" HA SINGLE n 0.972 0.0180 0.839 0.0200 +AOV "C2'" "H2'" SINGLE n 1.092 0.0100 0.991 0.0200 +AOV "O2'" HB SINGLE n 0.972 0.0180 0.839 0.0200 +AOV "C1'" "H1'" SINGLE n 1.092 0.0100 1.016 0.0200 +AOV C8 H8 SINGLE n 1.085 0.0150 0.942 0.0168 +AOV N6 H61N SINGLE n 1.013 0.0120 0.880 0.0200 +AOV N6 H62N SINGLE n 1.013 0.0120 0.880 0.0200 +AOV C2 H2 SINGLE n 1.085 0.0150 0.946 0.0200 +AOV O2G H2G1 SINGLE n 0.972 0.0180 0.866 0.0200 +AOV O3G H3G1 SINGLE n 0.972 0.0180 0.866 0.0200 +AOV O4G H4G1 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +AOV VG O3B PB 109.47 5.0 +AOV VG O2G H2G1 109.47 5.0 +AOV VG O3G H3G1 109.47 5.0 +AOV VG O4G H4G1 109.47 5.0 +AOV O1B PB O2B 112.609 3.00 +AOV O1B PB O3B 112.609 3.00 +AOV O1B PB O3A 106.004 3.00 +AOV O2B PB O3B 112.609 3.00 +AOV O2B PB O3A 106.004 3.00 +AOV O3B PB O3A 106.004 3.00 +AOV O1A PA O2A 118.805 3.00 +AOV O1A PA O3A 109.053 3.00 +AOV O1A PA "O5'" 109.340 2.31 +AOV O2A PA O3A 109.053 3.00 +AOV O2A PA "O5'" 109.340 2.31 +AOV O3A PA "O5'" 100.137 3.00 +AOV PB O3A PA 132.613 3.00 +AOV PA "O5'" "C5'" 116.362 1.50 +AOV "O5'" "C5'" "C4'" 109.454 1.61 +AOV "O5'" "C5'" "H5'1" 109.882 1.50 +AOV "O5'" "C5'" "H5'2" 109.882 1.50 +AOV "C4'" "C5'" "H5'1" 109.589 1.50 +AOV "C4'" "C5'" "H5'2" 109.589 1.50 +AOV "H5'1" "C5'" "H5'2" 108.471 1.50 +AOV "C5'" "C4'" "O4'" 109.154 1.50 +AOV "C5'" "C4'" "C3'" 115.288 1.50 +AOV "C5'" "C4'" "H4'" 108.351 1.59 +AOV "O4'" "C4'" "C3'" 105.318 1.50 +AOV "O4'" "C4'" "H4'" 109.120 1.50 +AOV "C3'" "C4'" "H4'" 109.322 2.54 +AOV "C4'" "O4'" "C1'" 109.502 2.85 +AOV "C4'" "C3'" "O3'" 110.713 3.00 +AOV "C4'" "C3'" "C2'" 102.593 1.50 +AOV "C4'" "C3'" "H3'" 110.577 3.00 +AOV "O3'" "C3'" "C2'" 111.671 3.00 +AOV "O3'" "C3'" "H3'" 110.541 2.08 +AOV "C2'" "C3'" "H3'" 110.454 1.85 +AOV "C3'" "O3'" HA 109.389 3.00 +AOV "C3'" "C2'" "O2'" 112.677 3.00 +AOV "C3'" "C2'" "C1'" 101.406 1.50 +AOV "C3'" "C2'" "H2'" 110.788 1.91 +AOV "O2'" "C2'" "C1'" 110.814 3.00 +AOV "O2'" "C2'" "H2'" 110.904 1.50 +AOV "C1'" "C2'" "H2'" 110.342 1.91 +AOV "C2'" "O2'" HB 109.217 3.00 +AOV "O4'" "C1'" "C2'" 106.114 1.65 +AOV "O4'" "C1'" N9 108.577 1.50 +AOV "O4'" "C1'" "H1'" 109.833 2.53 +AOV "C2'" "C1'" N9 113.380 2.77 +AOV "C2'" "C1'" "H1'" 109.222 1.50 +AOV N9 "C1'" "H1'" 109.411 1.50 +AOV "C1'" N9 C8 127.072 3.00 +AOV "C1'" N9 C4 126.969 2.94 +AOV C8 N9 C4 105.958 1.50 +AOV N9 C8 N7 113.692 1.50 +AOV N9 C8 H8 122.949 1.50 +AOV N7 C8 H8 123.359 1.50 +AOV C8 N7 C5 103.906 1.50 +AOV N7 C5 C6 131.998 1.50 +AOV N7 C5 C4 110.646 1.50 +AOV C6 C5 C4 117.356 1.50 +AOV C5 C6 N6 123.773 1.50 +AOV C5 C6 N1 117.375 1.50 +AOV N6 C6 N1 118.852 1.50 +AOV C6 N6 H61N 119.818 3.00 +AOV C6 N6 H62N 119.818 3.00 +AOV H61N N6 H62N 120.363 3.00 +AOV C6 N1 C2 118.603 1.50 +AOV N1 C2 N3 129.210 1.50 +AOV N1 C2 H2 115.363 1.50 +AOV N3 C2 H2 115.427 1.50 +AOV C2 N3 C4 111.101 1.50 +AOV N9 C4 C5 105.797 1.50 +AOV N9 C4 N3 127.848 1.50 +AOV C5 C4 N3 126.355 1.50 +AOV O3G VG O4G 86.69 2.95 +AOV O3G VG O3B 86.69 2.95 +AOV O3G VG O1G 152.13 5.66 +AOV O3G VG O2G 103.81 3.11 +AOV O4G VG O3B 152.13 5.66 +AOV O4G VG O1G 86.69 2.95 +AOV O4G VG O2G 103.81 3.11 +AOV O3B VG O1G 86.69 2.95 +AOV O3B VG O2G 103.81 3.11 +AOV O1G VG O2G 103.81 3.11 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +AOV sp3_sp3_1 PA O3A PB O1B 60.000 10.0 3 +AOV sp3_sp3_2 "C5'" "C4'" "O4'" "C1'" -60.000 10.0 3 +AOV sp3_sp3_3 "O3'" "C3'" "C4'" "C5'" 180.000 10.0 3 +AOV sp3_sp3_4 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +AOV sp3_sp3_5 "C4'" "C3'" "O3'" HA 180.000 10.0 3 +AOV sp3_sp3_6 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +AOV sp3_sp3_7 "C3'" "C2'" "O2'" HB 180.000 10.0 3 +AOV sp3_sp3_8 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 +AOV sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 20.0 6 +AOV const_0 N7 C8 N9 "C1'" 180.000 0.0 1 +AOV const_1 C5 C4 N9 "C1'" 180.000 0.0 1 +AOV const_2 N9 C8 N7 C5 0.000 0.0 1 +AOV const_3 C6 C5 N7 C8 180.000 0.0 1 +AOV const_4 N7 C5 C6 N6 0.000 0.0 1 +AOV const_5 N9 C4 C5 N7 0.000 0.0 1 +AOV sp2_sp2_1 C5 C6 N6 H61N 180.000 5.0 2 +AOV const_6 N6 C6 N1 C2 180.000 0.0 1 +AOV const_7 N3 C2 N1 C6 0.000 0.0 1 +AOV const_8 N1 C2 N3 C4 0.000 0.0 1 +AOV const_9 N9 C4 N3 C2 180.000 0.0 1 +AOV sp3_sp3_9 PB O3A PA O1A 60.000 10.0 3 +AOV sp3_sp3_10 "C5'" "O5'" PA O1A 60.000 10.0 3 +AOV sp3_sp3_11 "C4'" "C5'" "O5'" PA 180.000 10.0 3 +AOV sp3_sp3_12 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +AOV chir_1 PB O3A O2B O3B both +AOV chir_2 PA O3A "O5'" O2A both +AOV chir_3 "C4'" "O4'" "C3'" "C5'" negative +AOV chir_4 "C3'" "O3'" "C4'" "C2'" positive +AOV chir_5 "C2'" "O2'" "C1'" "C3'" negative +AOV chir_6 "C1'" "O4'" N9 "C2'" negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +AOV plan-1 "C1'" 0.020 +AOV plan-1 C4 0.020 +AOV plan-1 C5 0.020 +AOV plan-1 C6 0.020 +AOV plan-1 C8 0.020 +AOV plan-1 H8 0.020 +AOV plan-1 N3 0.020 +AOV plan-1 N7 0.020 +AOV plan-1 N9 0.020 +AOV plan-2 C2 0.020 +AOV plan-2 C4 0.020 +AOV plan-2 C5 0.020 +AOV plan-2 C6 0.020 +AOV plan-2 H2 0.020 +AOV plan-2 N1 0.020 +AOV plan-2 N3 0.020 +AOV plan-2 N6 0.020 +AOV plan-2 N7 0.020 +AOV plan-2 N9 0.020 +AOV plan-3 C6 0.020 +AOV plan-3 H61N 0.020 +AOV plan-3 H62N 0.020 +AOV plan-3 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +AOV ring-1 C4' NO +AOV ring-1 O4' NO +AOV ring-1 C3' NO +AOV ring-1 C2' NO +AOV ring-1 C1' NO +AOV ring-2 N9 YES +AOV ring-2 C8 YES +AOV ring-2 N7 YES +AOV ring-2 C5 YES +AOV ring-2 C4 YES +AOV ring-3 C5 YES +AOV ring-3 C6 YES +AOV ring-3 N1 YES +AOV ring-3 C2 YES +AOV ring-3 N3 YES +AOV ring-3 C4 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AOV acedrg 311 'dictionary generator' +AOV 'acedrg_database' 12 'data source' +AOV rdkit 2019.09.1 'Chemoinformatics tool' +AOV servalcat 0.4.93 'optimization tool' +AOV metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/APW.cif b/a/APW.cif index 13e62b465..14af780c5 100644 --- a/a/APW.cif +++ b/a/APW.cif @@ -7,60 +7,61 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -APW APW '"{5'-O-[(R)-{[(S)-AMINO(HYDROXY-KAPP' NON-POLYMER 42 28 . +APW APW . NON-POLYMER 41 27 . data_comp_APW loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -APW O1B O O 0.000 0.000 0.000 0.000 -APW PB P P 0.000 -0.981 -0.909 -0.634 -APW O2B O O2 0.000 -0.257 -2.334 -1.009 -APW MG MG MG 0.000 -1.839 -3.390 -1.035 -APW N3B N NH2 0.000 -1.598 -0.198 -2.028 -APW H3B2 H H 0.000 -1.574 -0.711 -2.887 -APW H3B1 H H 0.000 -1.979 0.726 -1.975 -APW O3A O O2 0.000 -2.180 -1.220 0.395 -APW PA P P 0.000 -3.567 -1.482 -0.383 -APW O2A O O2 0.000 -3.683 -3.093 -0.677 -APW O1A O O 0.000 -3.572 -0.737 -1.663 -APW "O5'" O O2 0.000 -4.804 -1.003 0.531 -APW "C5'" C CH2 0.000 -5.986 -1.171 -0.254 -APW "H5'1" H H 0.000 -6.092 -2.221 -0.533 -APW "H5'2" H H 0.000 -5.911 -0.562 -1.158 -APW "C4'" C CH1 0.000 -7.205 -0.731 0.560 -APW "H4'" H H 0.000 -7.251 -1.285 1.508 -APW "O4'" O O2 0.000 -7.157 0.690 0.810 -APW "C1'" C CH1 0.000 -8.517 1.067 1.119 -APW "H1'" H H 0.000 -8.764 0.793 2.154 -APW "C2'" C CH1 0.000 -9.387 0.264 0.127 -APW H1 H H 0.000 -9.613 0.868 -0.763 -APW "O2'" O OH1 0.000 -10.595 -0.174 0.753 -APW "H2'" H H 0.000 -11.096 -0.725 0.136 -APW "C3'" C CH1 0.000 -8.502 -0.947 -0.251 -APW "H3'" H H 0.000 -8.287 -0.945 -1.328 -APW "O3'" O OH1 0.000 -9.134 -2.170 0.132 -APW H2 H H 0.000 -9.943 -2.289 -0.383 -APW N9 N NR5 0.000 -8.706 2.506 0.913 -APW C8 C CR15 0.000 -7.944 3.314 0.124 -APW H8 H H 0.000 -7.092 2.989 -0.460 -APW N7 N NRD5 0.000 -8.393 4.535 0.174 -APW C5 C CR56 0.000 -9.472 4.586 0.992 -APW C6 C CR6 0.000 -10.337 5.604 1.424 -APW N6 N NH2 0.000 -10.176 6.906 0.981 -APW HN62 H H 0.000 -9.426 7.143 0.339 -APW HN61 H H 0.000 -10.806 7.639 1.292 -APW N1 N NRD6 0.000 -11.318 5.289 2.264 -APW C2 C CR16 0.000 -11.480 4.050 2.692 -APW H3 H H 0.000 -12.292 3.836 3.375 -APW N3 N NRD6 0.000 -10.689 3.066 2.318 -APW C4 C CR56 0.000 -9.682 3.285 1.482 +APW MG MG MG MG 2.00 29.382 29.344 19.473 +APW O2A O2A O OP -1 28.951 31.318 19.306 +APW PA PA P P 0 28.994 32.002 20.624 +APW O1A O1A O O 0 28.697 33.458 20.655 +APW O3A O3A O O2 0 30.456 31.765 21.237 +APW PB PB P P 0 31.386 30.466 21.355 +APW O1B O1B O O 0 32.164 30.664 22.624 +APW O2B O2B O OP -1 30.439 29.304 21.270 +APW N3B N3B N N32 0 32.344 30.555 20.052 +APW "O5'" O5' O O2 0 28.061 31.207 21.654 +APW "C5'" C5' C CH2 0 27.944 31.720 23.014 +APW "C4'" C4' C CH1 0 26.563 32.302 23.216 +APW "C3'" C3' C CH1 0 26.416 33.316 24.360 +APW "O3'" O3' O OH1 0 26.628 34.632 23.860 +APW "C2'" C2' C CH1 0 24.978 33.080 24.847 +APW "O2'" O2' O OH1 0 24.013 33.801 24.105 +APW "C1'" C1' C CH1 0 24.815 31.568 24.648 +APW "O4'" O4' O O2 0 25.641 31.236 23.534 +APW N9 N9 N NR5 0 25.186 30.731 25.798 +APW C4 C4 C CR56 0 24.558 30.702 27.024 +APW C5 C5 C CR56 0 25.242 29.769 27.781 +APW N7 N7 N NRD5 0 26.280 29.213 27.050 +APW C8 C8 C CR15 0 26.203 29.811 25.886 +APW N3 N3 N NRD6 0 23.500 31.427 27.428 +APW C2 C2 C CR16 0 23.169 31.139 28.683 +APW N1 N1 N NRD6 0 23.733 30.267 29.526 +APW C6 C6 C CR6 0 24.799 29.547 29.099 +APW N6 N6 N NH2 0 25.366 28.676 29.934 +APW H3B1 H3B1 H H 0 32.903 29.924 19.973 +APW H3B2 H3B2 H H 0 32.647 31.328 19.882 +APW "H5'1" H5'1 H H 0 28.633 32.418 23.176 +APW "H5'2" H5'2 H H 0 28.089 30.984 23.662 +APW "H4'" H4' H H 0 26.281 32.729 22.367 +APW "H3'" H3' H H 0 27.058 33.131 25.096 +APW H2 H2 H H 0 26.668 35.186 24.491 +APW H1 H1 H H 0 24.907 33.301 25.810 +APW "H2'" H2' H H 0 23.261 33.766 24.482 +APW "H1'" H1' H H 0 23.849 31.374 24.399 +APW H8 H8 H H 0 26.794 29.629 25.176 +APW H3 H3 H H 0 22.429 31.616 29.027 +APW HN61 HN61 H H 0 25.051 28.575 30.751 +APW HN62 HN62 H H 0 26.058 28.200 29.670 loop_ _chem_comp_tree.comp_id @@ -68,107 +69,154 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -APW O1B n/a PB START -APW PB O1B O3A . -APW O2B PB MG . -APW MG O2B . . -APW N3B PB H3B1 . -APW H3B2 N3B . . -APW H3B1 N3B . . -APW O3A PB PA . -APW PA O3A "O5'" . -APW O2A PA . . -APW O1A PA . . -APW "O5'" PA "C5'" . -APW "C5'" "O5'" "C4'" . -APW "H5'1" "C5'" . . -APW "H5'2" "C5'" . . -APW "C4'" "C5'" "O4'" . -APW "H4'" "C4'" . . -APW "O4'" "C4'" "C1'" . -APW "C1'" "O4'" N9 . -APW "H1'" "C1'" . . -APW "C2'" "C1'" "C3'" . -APW H1 "C2'" . . -APW "O2'" "C2'" "H2'" . -APW "H2'" "O2'" . . -APW "C3'" "C2'" "O3'" . -APW "H3'" "C3'" . . -APW "O3'" "C3'" H2 . -APW H2 "O3'" . . -APW N9 "C1'" C8 . -APW C8 N9 N7 . -APW H8 C8 . . -APW N7 C8 C5 . -APW C5 N7 C6 . -APW C6 C5 N1 . -APW N6 C6 HN61 . -APW HN62 N6 . . -APW HN61 N6 . . -APW N1 C6 C2 . -APW C2 N1 N3 . -APW H3 C2 . . -APW N3 C2 C4 . -APW C4 N3 . END -APW MG O2A . ADD -APW "C4'" "C3'" . ADD -APW N9 C4 . ADD -APW C4 C5 . ADD +APW O1B n/a PB START +APW PB O1B O3A . +APW O2B PB MG . +APW MG O2B . . +APW N3B PB H3B1 . +APW H3B2 N3B . . +APW H3B1 N3B . . +APW O3A PB PA . +APW PA O3A "O5'" . +APW O2A PA . . +APW O1A PA . . +APW "O5'" PA "C5'" . +APW "C5'" "O5'" "C4'" . +APW "H5'1" "C5'" . . +APW "H5'2" "C5'" . . +APW "C4'" "C5'" "O4'" . +APW "H4'" "C4'" . . +APW "O4'" "C4'" "C1'" . +APW "C1'" "O4'" N9 . +APW "H1'" "C1'" . . +APW "C2'" "C1'" "C3'" . +APW H1 "C2'" . . +APW "O2'" "C2'" "H2'" . +APW "H2'" "O2'" . . +APW "C3'" "C2'" "O3'" . +APW "H3'" "C3'" . . +APW "O3'" "C3'" H2 . +APW H2 "O3'" . . +APW N9 "C1'" C8 . +APW C8 N9 N7 . +APW H8 C8 . . +APW N7 C8 C5 . +APW C5 N7 C6 . +APW C6 C5 N1 . +APW N6 C6 HN61 . +APW HN62 N6 . . +APW HN61 N6 . . +APW N1 C6 C2 . +APW C2 N1 N3 . +APW H3 C2 . . +APW N3 C2 C4 . +APW C4 N3 . END +APW MG O2A . ADD +APW "C4'" "C3'" . ADD +APW N9 C4 . ADD +APW C4 C5 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +APW O2A O(PO3) +APW PA P(OC)(OP)(O)2 +APW O1A O(PO3) +APW O3A O(PNOO)(PO3) +APW PB P(NHH)(OP)(O)2 +APW O1B O(PNOO) +APW O2B O(PNOO) +APW N3B N(PO3)(H)2 +APW "O5'" O(CC[5]HH)(PO3) +APW "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +APW "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +APW "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +APW "O3'" O(C[5]C[5]2H)(H) +APW "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +APW "O2'" O(C[5]C[5]2H)(H) +APW "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +APW "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +APW N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +APW C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +APW C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +APW N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +APW C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +APW N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +APW C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +APW N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +APW C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +APW N6 N(C[6a]C[5a,6a]N[6a])(H)2 +APW H3B1 H(NHP) +APW H3B2 H(NHP) +APW "H5'1" H(CC[5]HO) +APW "H5'2" H(CC[5]HO) +APW "H4'" H(C[5]C[5]O[5]C) +APW "H3'" H(C[5]C[5]2O) +APW H2 H(OC[5]) +APW H1 H(C[5]C[5]2O) +APW "H2'" H(OC[5]) +APW "H1'" H(C[5]N[5a]C[5]O[5]) +APW H8 H(C[5a]N[5a]2) +APW H3 H(C[6a]N[6a]2) +APW HN61 H(NC[6a]H) +APW HN62 H(NC[6a]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -APW MG O2A single 1.970 0.020 1.970 0.020 -APW MG O2B single 1.970 0.020 1.970 0.020 -APW O2A PA single 1.610 0.020 1.610 0.020 -APW O1A PA double 1.480 0.020 1.480 0.020 -APW PA O3A single 1.610 0.020 1.610 0.020 -APW "O5'" PA single 1.610 0.020 1.610 0.020 -APW O3A PB single 1.610 0.020 1.610 0.020 -APW PB O1B double 1.480 0.020 1.480 0.020 -APW O2B PB single 1.610 0.020 1.610 0.020 -APW N3B PB single 1.750 0.020 1.750 0.020 -APW H3B1 N3B single 1.036 0.016 0.914 0.007 -APW H3B2 N3B single 1.036 0.016 0.914 0.007 -APW "C5'" "O5'" single 1.426 0.020 1.426 0.020 -APW "C4'" "C5'" single 1.524 0.020 1.524 0.020 -APW "H5'1" "C5'" single 1.089 0.010 0.989 0.005 -APW "H5'2" "C5'" single 1.089 0.010 0.989 0.005 -APW "C4'" "C3'" single 1.524 0.020 1.524 0.020 -APW "O4'" "C4'" single 1.426 0.020 1.426 0.020 -APW "H4'" "C4'" single 1.089 0.010 0.989 0.005 -APW "O3'" "C3'" single 1.432 0.020 1.432 0.020 -APW "C3'" "C2'" single 1.524 0.020 1.524 0.020 -APW "H3'" "C3'" single 1.089 0.010 0.989 0.005 -APW H2 "O3'" single 0.970 0.012 0.839 0.014 -APW "O2'" "C2'" single 1.432 0.020 1.432 0.020 -APW "C2'" "C1'" single 1.524 0.020 1.524 0.020 -APW H1 "C2'" single 1.089 0.010 0.989 0.005 -APW "H2'" "O2'" single 0.970 0.012 0.839 0.014 -APW "C1'" "O4'" single 1.426 0.020 1.426 0.020 -APW N9 "C1'" single 1.485 0.020 1.485 0.020 -APW "H1'" "C1'" single 1.089 0.010 0.989 0.005 -APW N9 C4 single 1.337 0.020 1.337 0.020 -APW C8 N9 single 1.337 0.020 1.337 0.020 -APW C4 C5 single 1.490 0.020 1.490 0.020 -APW C4 N3 double 1.355 0.020 1.355 0.020 -APW C5 N7 single 1.350 0.020 1.350 0.020 -APW C6 C5 double 1.490 0.020 1.490 0.020 -APW N7 C8 double 1.350 0.020 1.350 0.020 -APW H8 C8 single 1.082 0.013 0.975 0.010 -APW N3 C2 single 1.337 0.020 1.337 0.020 -APW C2 N1 double 1.337 0.020 1.337 0.020 -APW H3 C2 single 1.082 0.013 0.975 0.010 -APW N1 C6 single 1.350 0.020 1.350 0.020 -APW N6 C6 single 1.355 0.020 1.355 0.020 -APW HN61 N6 single 1.016 0.010 0.899 0.007 -APW HN62 N6 single 1.016 0.010 0.899 0.007 +APW MG O2A SINGLE n 2.02 0.05 2.02 0.05 +APW MG O2B SINGLE n 2.07 0.09 2.07 0.09 +APW O2A PA SINGLE n 1.485 0.0100 1.485 0.0100 +APW PA O1A DOUBLE n 1.485 0.0100 1.485 0.0100 +APW PA O3A SINGLE n 1.602 0.0126 1.602 0.0126 +APW PA "O5'" SINGLE n 1.598 0.0100 1.598 0.0100 +APW O3A PB SINGLE n 1.604 0.0199 1.604 0.0199 +APW PB O1B DOUBLE n 1.503 0.0168 1.503 0.0168 +APW PB O2B SINGLE n 1.503 0.0168 1.503 0.0168 +APW PB N3B SINGLE n 1.620 0.0185 1.620 0.0185 +APW "O5'" "C5'" SINGLE n 1.445 0.0200 1.445 0.0200 +APW "C5'" "C4'" SINGLE n 1.509 0.0100 1.509 0.0100 +APW "C4'" "C3'" SINGLE n 1.532 0.0100 1.532 0.0100 +APW "C4'" "O4'" SINGLE n 1.444 0.0100 1.444 0.0100 +APW "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 +APW "C3'" "C2'" SINGLE n 1.532 0.0103 1.532 0.0103 +APW "C2'" "O2'" SINGLE n 1.412 0.0100 1.412 0.0100 +APW "C2'" "C1'" SINGLE n 1.528 0.0100 1.528 0.0100 +APW "C1'" "O4'" SINGLE n 1.423 0.0100 1.423 0.0100 +APW "C1'" N9 SINGLE n 1.462 0.0102 1.462 0.0102 +APW N9 C4 SINGLE y 1.374 0.0101 1.374 0.0101 +APW N9 C8 SINGLE y 1.371 0.0100 1.371 0.0100 +APW C4 C5 DOUBLE y 1.382 0.0100 1.382 0.0100 +APW C4 N3 SINGLE y 1.344 0.0100 1.344 0.0100 +APW C5 N7 SINGLE y 1.388 0.0100 1.388 0.0100 +APW C5 C6 SINGLE y 1.407 0.0100 1.407 0.0100 +APW N7 C8 DOUBLE y 1.311 0.0100 1.311 0.0100 +APW N3 C2 DOUBLE y 1.329 0.0100 1.329 0.0100 +APW C2 N1 SINGLE y 1.338 0.0100 1.338 0.0100 +APW N1 C6 DOUBLE y 1.355 0.0106 1.355 0.0106 +APW C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +APW N3B H3B1 SINGLE n 1.018 0.0520 0.847 0.0200 +APW N3B H3B2 SINGLE n 1.018 0.0520 0.847 0.0200 +APW "C5'" "H5'1" SINGLE n 1.092 0.0100 0.991 0.0200 +APW "C5'" "H5'2" SINGLE n 1.092 0.0100 0.991 0.0200 +APW "C4'" "H4'" SINGLE n 1.092 0.0100 0.990 0.0200 +APW "C3'" "H3'" SINGLE n 1.092 0.0100 0.991 0.0200 +APW "O3'" H2 SINGLE n 0.972 0.0180 0.839 0.0200 +APW "C2'" H1 SINGLE n 1.092 0.0100 0.991 0.0200 +APW "O2'" "H2'" SINGLE n 0.972 0.0180 0.839 0.0200 +APW "C1'" "H1'" SINGLE n 1.092 0.0100 1.016 0.0200 +APW C8 H8 SINGLE n 1.085 0.0150 0.942 0.0168 +APW C2 H3 SINGLE n 1.085 0.0150 0.946 0.0200 +APW N6 HN61 SINGLE n 1.013 0.0120 0.880 0.0200 +APW N6 HN62 SINGLE n 1.013 0.0120 0.880 0.0200 loop_ _chem_comp_angle.comp_id @@ -177,83 +225,83 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -APW O1B PB O2B 109.500 3.000 -APW O1B PB N3B 109.500 3.000 -APW O1B PB O3A 109.500 3.000 -APW O2B PB N3B 109.500 3.000 -APW O2B PB O3A 102.600 3.000 -APW N3B PB O3A 109.500 3.000 -APW PB O2B MG 120.000 3.000 -APW O2B MG O2A 144.000 3.000 -APW PB N3B H3B2 120.000 3.000 -APW PB N3B H3B1 120.000 3.000 -APW H3B2 N3B H3B1 120.000 3.000 -APW PB O3A PA 120.500 3.000 -APW O3A PA O2A 102.600 3.000 -APW O3A PA O1A 109.500 3.000 -APW O3A PA "O5'" 102.600 3.000 -APW O2A PA O1A 109.500 3.000 -APW O2A PA "O5'" 102.600 3.000 -APW O1A PA "O5'" 109.500 3.000 -APW PA O2A MG 120.000 3.000 -APW PA "O5'" "C5'" 120.500 3.000 -APW "O5'" "C5'" "H5'1" 109.470 3.000 -APW "O5'" "C5'" "H5'2" 109.470 3.000 -APW "O5'" "C5'" "C4'" 109.470 3.000 -APW "H5'1" "C5'" "H5'2" 107.900 3.000 -APW "H5'1" "C5'" "C4'" 109.470 3.000 -APW "H5'2" "C5'" "C4'" 109.470 3.000 -APW "C5'" "C4'" "H4'" 108.340 3.000 -APW "C5'" "C4'" "O4'" 109.470 3.000 -APW "C5'" "C4'" "C3'" 111.000 3.000 -APW "H4'" "C4'" "O4'" 109.470 3.000 -APW "H4'" "C4'" "C3'" 108.340 3.000 -APW "O4'" "C4'" "C3'" 109.470 3.000 -APW "C4'" "O4'" "C1'" 111.800 3.000 -APW "O4'" "C1'" "H1'" 109.470 3.000 -APW "O4'" "C1'" "C2'" 109.470 3.000 -APW "O4'" "C1'" N9 109.470 3.000 -APW "H1'" "C1'" "C2'" 108.340 3.000 -APW "H1'" "C1'" N9 109.470 3.000 -APW "C2'" "C1'" N9 109.470 3.000 -APW "C1'" "C2'" H1 108.340 3.000 -APW "C1'" "C2'" "O2'" 109.470 3.000 -APW "C1'" "C2'" "C3'" 111.000 3.000 -APW H1 "C2'" "O2'" 109.470 3.000 -APW H1 "C2'" "C3'" 108.340 3.000 -APW "O2'" "C2'" "C3'" 109.470 3.000 -APW "C2'" "O2'" "H2'" 109.470 3.000 -APW "C2'" "C3'" "H3'" 108.340 3.000 -APW "C2'" "C3'" "O3'" 109.470 3.000 -APW "C2'" "C3'" "C4'" 111.000 3.000 -APW "H3'" "C3'" "O3'" 109.470 3.000 -APW "H3'" "C3'" "C4'" 108.340 3.000 -APW "O3'" "C3'" "C4'" 109.470 3.000 -APW "C3'" "O3'" H2 109.470 3.000 -APW "C1'" N9 C8 126.000 3.000 -APW "C1'" N9 C4 126.000 3.000 -APW C8 N9 C4 108.000 3.000 -APW N9 C8 H8 126.000 3.000 -APW N9 C8 N7 108.000 3.000 -APW H8 C8 N7 126.000 3.000 -APW C8 N7 C5 108.000 3.000 -APW N7 C5 C6 132.000 3.000 -APW N7 C5 C4 108.000 3.000 -APW C6 C5 C4 120.000 3.000 -APW C5 C6 N6 120.000 3.000 -APW C5 C6 N1 120.000 3.000 -APW N6 C6 N1 120.000 3.000 -APW C6 N6 HN62 120.000 3.000 -APW C6 N6 HN61 120.000 3.000 -APW HN62 N6 HN61 120.000 3.000 -APW C6 N1 C2 120.000 3.000 -APW N1 C2 H3 120.000 3.000 -APW N1 C2 N3 120.000 3.000 -APW H3 C2 N3 120.000 3.000 -APW C2 N3 C4 120.000 3.000 -APW N3 C4 N9 132.000 3.000 -APW N3 C4 C5 120.000 3.000 -APW N9 C4 C5 108.000 3.000 +APW MG O2A PA 109.47 5.0 +APW MG O2B PB 109.47 5.0 +APW O2A PA O1A 118.805 3.00 +APW O2A PA O3A 108.347 3.00 +APW O2A PA "O5'" 109.340 2.31 +APW O1A PA O3A 108.347 3.00 +APW O1A PA "O5'" 109.340 2.31 +APW O3A PA "O5'" 100.192 3.00 +APW PA O3A PB 132.613 3.00 +APW O3A PB O1B 106.110 3.00 +APW O3A PB O2B 106.110 3.00 +APW O3A PB N3B 105.553 3.00 +APW O1B PB O2B 118.893 1.50 +APW O1B PB N3B 113.940 3.00 +APW O2B PB N3B 113.940 3.00 +APW PB N3B H3B1 115.104 3.00 +APW PB N3B H3B2 115.104 3.00 +APW H3B1 N3B H3B2 115.094 3.00 +APW PA "O5'" "C5'" 116.362 1.50 +APW "O5'" "C5'" "C4'" 109.454 1.61 +APW "O5'" "C5'" "H5'1" 109.882 1.50 +APW "O5'" "C5'" "H5'2" 109.882 1.50 +APW "C4'" "C5'" "H5'1" 109.589 1.50 +APW "C4'" "C5'" "H5'2" 109.589 1.50 +APW "H5'1" "C5'" "H5'2" 108.471 1.50 +APW "C5'" "C4'" "C3'" 115.288 1.50 +APW "C5'" "C4'" "O4'" 109.154 1.50 +APW "C5'" "C4'" "H4'" 108.351 1.59 +APW "C3'" "C4'" "O4'" 105.318 1.50 +APW "C3'" "C4'" "H4'" 109.322 2.54 +APW "O4'" "C4'" "H4'" 109.120 1.50 +APW "C4'" "C3'" "O3'" 110.713 3.00 +APW "C4'" "C3'" "C2'" 102.593 1.50 +APW "C4'" "C3'" "H3'" 110.577 3.00 +APW "O3'" "C3'" "C2'" 111.671 3.00 +APW "O3'" "C3'" "H3'" 110.541 2.08 +APW "C2'" "C3'" "H3'" 110.454 1.85 +APW "C3'" "O3'" H2 109.389 3.00 +APW "C3'" "C2'" "O2'" 112.677 3.00 +APW "C3'" "C2'" "C1'" 101.406 1.50 +APW "C3'" "C2'" H1 110.788 1.91 +APW "O2'" "C2'" "C1'" 110.814 3.00 +APW "O2'" "C2'" H1 110.904 1.50 +APW "C1'" "C2'" H1 110.342 1.91 +APW "C2'" "O2'" "H2'" 109.217 3.00 +APW "C2'" "C1'" "O4'" 106.114 1.65 +APW "C2'" "C1'" N9 113.380 2.77 +APW "C2'" "C1'" "H1'" 109.222 1.50 +APW "O4'" "C1'" N9 108.577 1.50 +APW "O4'" "C1'" "H1'" 109.833 2.53 +APW N9 "C1'" "H1'" 109.411 1.50 +APW "C4'" "O4'" "C1'" 109.502 2.85 +APW "C1'" N9 C4 126.969 2.94 +APW "C1'" N9 C8 127.072 3.00 +APW C4 N9 C8 105.958 1.50 +APW N9 C4 C5 105.797 1.50 +APW N9 C4 N3 127.848 1.50 +APW C5 C4 N3 126.355 1.50 +APW C4 C5 N7 110.646 1.50 +APW C4 C5 C6 117.356 1.50 +APW N7 C5 C6 131.998 1.50 +APW C5 N7 C8 103.906 1.50 +APW N9 C8 N7 113.692 1.50 +APW N9 C8 H8 122.949 1.50 +APW N7 C8 H8 123.359 1.50 +APW C4 N3 C2 111.101 1.50 +APW N3 C2 N1 129.210 1.50 +APW N3 C2 H3 115.427 1.50 +APW N1 C2 H3 115.363 1.50 +APW C2 N1 C6 118.603 1.50 +APW C5 C6 N1 117.375 1.50 +APW C5 C6 N6 123.773 1.50 +APW N1 C6 N6 118.852 1.50 +APW C6 N6 HN61 119.818 3.00 +APW C6 N6 HN62 119.818 3.00 +APW HN61 N6 HN62 120.363 3.00 +APW O2A MG O2B 90.29 9.33 loop_ _chem_comp_tor.comp_id @@ -265,35 +313,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -APW var_1 O1B PB O2B MG 150.000 20.000 1 -APW var_2 PB O2B MG O2A 0.000 20.000 1 -APW var_3 PA O2A MG O2B 0.000 20.000 1 -APW var_4 O1B PB N3B H3B1 -52.414 20.000 1 -APW var_5 O1B PB O3A PA 150.000 20.000 1 -APW var_6 PB O3A PA "O5'" -150.000 20.000 1 -APW var_7 O3A PA O2A MG -30.000 20.000 1 -APW var_8 O3A PA "O5'" "C5'" 175.806 20.000 1 -APW var_9 PA "O5'" "C5'" "C4'" -179.988 20.000 1 -APW var_10 "O5'" "C5'" "C4'" "O4'" 66.380 20.000 3 -APW var_11 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3 -APW var_12 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1 -APW var_13 "C4'" "O4'" "C1'" N9 -150.000 20.000 1 -APW var_14 "O4'" "C1'" "C2'" "C3'" 30.000 20.000 3 -APW var_15 "C1'" "C2'" "O2'" "H2'" -176.111 20.000 1 -APW var_16 "C1'" "C2'" "C3'" "O3'" 120.000 20.000 3 -APW var_17 "C2'" "C3'" "O3'" H2 65.251 20.000 1 -APW var_18 "O4'" "C1'" N9 C8 22.039 20.000 1 -APW CONST_1 "C1'" N9 C4 N3 0.000 0.000 0 -APW CONST_2 "C1'" N9 C8 N7 180.000 0.000 0 -APW CONST_3 N9 C8 N7 C5 0.000 0.000 0 -APW CONST_4 C8 N7 C5 C6 180.000 0.000 0 -APW CONST_5 N7 C5 C6 N1 180.000 0.000 0 -APW CONST_6 C5 C6 N6 HN61 179.724 0.000 0 -APW CONST_7 C5 C6 N1 C2 0.000 0.000 0 -APW CONST_8 C6 N1 C2 N3 0.000 0.000 0 -APW CONST_9 N1 C2 N3 C4 0.000 0.000 0 -APW CONST_10 C2 N3 C4 N9 180.000 0.000 0 -APW CONST_11 N3 C4 C5 N7 180.000 0.000 0 +APW sp3_sp3_1 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +APW sp3_sp3_2 "C5'" "C4'" "O4'" "C1'" 60.000 10.0 3 +APW sp3_sp3_3 "C4'" "C3'" "O3'" H2 180.000 10.0 3 +APW sp3_sp3_4 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +APW sp3_sp3_5 "C3'" "C2'" "O2'" "H2'" 180.000 10.0 3 +APW sp3_sp3_6 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 +APW sp3_sp3_7 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +APW sp2_sp3_1 C4 N9 "C1'" "C2'" 150.000 20.0 6 +APW const_0 C5 C4 N9 "C1'" 180.000 0.0 1 +APW const_1 N7 C8 N9 "C1'" 180.000 0.0 1 +APW const_2 N9 C4 C5 N7 0.000 0.0 1 +APW const_3 N9 C4 N3 C2 180.000 0.0 1 +APW const_4 C4 C5 N7 C8 0.000 0.0 1 +APW const_5 C4 C5 C6 N6 180.000 0.0 1 +APW sp3_sp3_8 PB O3A PA O2A 180.000 10.0 3 +APW sp3_sp3_9 "C5'" "O5'" PA O2A -60.000 10.0 3 +APW const_6 N9 C8 N7 C5 0.000 0.0 1 +APW const_7 N1 C2 N3 C4 0.000 0.0 1 +APW const_8 N3 C2 N1 C6 0.000 0.0 1 +APW const_9 N6 C6 N1 C2 180.000 0.0 1 +APW sp2_sp2_1 C5 C6 N6 HN61 180.000 5.0 2 +APW sp3_sp3_10 PA O3A PB O1B 180.000 10.0 3 +APW sp3_sp3_11 H3B1 N3B PB O3A 180.000 10.0 3 +APW sp3_sp3_12 "C4'" "C5'" "O5'" PA 180.000 10.0 3 +APW sp3_sp3_13 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -303,42 +347,71 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -APW chir_01 "C4'" "C5'" "C3'" "O4'" positiv . . . . . -APW chir_02 "C3'" "C4'" "O3'" "C2'" negativ . . . . . -APW chir_03 "C2'" "C3'" "O2'" "C1'" negativ . . . . . -APW chir_04 "C1'" "C2'" "O4'" N9 negativ . . . . . -APW chir_05 MG . . O2B cross5 . O2A . . . +APW chir_1 PA O3A "O5'" O2A both +APW chir_2 PB O3A O2B O1B both +APW chir_3 "C4'" "O4'" "C3'" "C5'" negative +APW chir_4 "C3'" "O3'" "C4'" "C2'" positive +APW chir_5 "C2'" "O2'" "C1'" "C3'" negative +APW chir_6 "C1'" "O4'" N9 "C2'" negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -APW plan-1 N3B 0.020 -APW plan-1 PB 0.020 -APW plan-1 H3B1 0.020 -APW plan-1 H3B2 0.020 -APW plan-2 N9 0.020 -APW plan-2 "C1'" 0.020 -APW plan-2 C4 0.020 -APW plan-2 C8 0.020 -APW plan-2 N7 0.020 -APW plan-2 C5 0.020 -APW plan-2 N3 0.020 -APW plan-2 C2 0.020 -APW plan-2 N1 0.020 -APW plan-2 C6 0.020 -APW plan-2 H8 0.020 -APW plan-2 H3 0.020 -APW plan-2 N6 0.020 -APW plan-2 HN62 0.020 -APW plan-2 HN61 0.020 -APW plan-3 N6 0.020 -APW plan-3 C6 0.020 -APW plan-3 HN61 0.020 -APW plan-3 HN62 0.020 +APW plan-1 "C1'" 0.020 +APW plan-1 C4 0.020 +APW plan-1 C5 0.020 +APW plan-1 C6 0.020 +APW plan-1 C8 0.020 +APW plan-1 H8 0.020 +APW plan-1 N3 0.020 +APW plan-1 N7 0.020 +APW plan-1 N9 0.020 +APW plan-2 C2 0.020 +APW plan-2 C4 0.020 +APW plan-2 C5 0.020 +APW plan-2 C6 0.020 +APW plan-2 H3 0.020 +APW plan-2 N1 0.020 +APW plan-2 N3 0.020 +APW plan-2 N6 0.020 +APW plan-2 N7 0.020 +APW plan-2 N9 0.020 +APW plan-3 C6 0.020 +APW plan-3 HN61 0.020 +APW plan-3 HN62 0.020 +APW plan-3 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +APW ring-1 C4' NO +APW ring-1 C3' NO +APW ring-1 C2' NO +APW ring-1 C1' NO +APW ring-1 O4' NO +APW ring-2 N9 YES +APW ring-2 C4 YES +APW ring-2 C5 YES +APW ring-2 N7 YES +APW ring-2 C8 YES +APW ring-3 C4 YES +APW ring-3 C5 YES +APW ring-3 N3 YES +APW ring-3 C2 YES +APW ring-3 N1 YES +APW ring-3 C6 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +APW acedrg 311 'dictionary generator' +APW 'acedrg_database' 12 'data source' +APW rdkit 2019.09.1 'Chemoinformatics tool' +APW servalcat 0.4.93 'optimization tool' +APW metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/AUC.cif b/a/AUC.cif index a2bcf8e39..7dcc9fa6a 100644 --- a/a/AUC.cif +++ b/a/AUC.cif @@ -7,23 +7,24 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -AUC AUC 'GOLD (I) CYANIDE ION ' NON-POLYMER 5 5 . +AUC AUC "GOLD (I) CYANIDE ION" NON-POLYMER 4 4 . data_comp_AUC loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AUC N2 N NS 0.000 0.000 0.000 0.000 -AUC C2 C CSP 0.000 -1.087 0.000 -0.331 -AUC AU AU AU 0.000 -3.144 0.000 -0.957 -AUC C1 C CSP 0.000 -5.201 0.000 -1.583 -AUC N1 N NS 0.000 -6.287 0.000 -1.913 +AUC AU AU AU AU 2.00 33.220 14.719 -18.500 +AUC C1 C1 C C -1 33.853 14.976 -16.610 +AUC N1 N1 N NSP 0 34.246 15.135 -15.434 +AUC C2 C2 C C -1 32.618 14.384 -20.388 +AUC N2 N2 N NSP 0 32.244 14.175 -21.563 loop_ _chem_comp_tree.comp_id @@ -32,24 +33,34 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type AUC N2 n/a C2 START -AUC C2 N2 AU . -AUC AU C2 C1 . -AUC C1 AU N1 . -AUC N1 C1 . END +AUC C2 N2 AU . +AUC AU C2 C1 . +AUC C1 AU N1 . +AUC N1 C1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AUC C1 C(N) +AUC N1 N(C) +AUC C2 C(N) +AUC N2 N(C) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AUC C1 AU single 2.150 0.020 2.150 0.020 -AUC AU C2 single 2.150 0.020 2.150 0.020 -AUC N1 C1 triple 1.158 0.020 1.158 0.020 -AUC C2 N2 triple 1.158 0.020 1.158 0.020 +AUC AU C1 SINGLE n 2.01 0.03 2.01 0.03 +AUC AU C2 SINGLE n 2.01 0.03 2.01 0.03 +AUC C1 N1 TRIPLE n 1.250 0.0200 1.250 0.0200 +AUC C2 N2 TRIPLE n 1.250 0.0200 1.250 0.0200 loop_ _chem_comp_angle.comp_id @@ -58,29 +69,17 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AUC N2 C2 AU 180.000 3.000 -AUC C2 AU C1 180.000 3.000 -AUC AU C1 N1 180.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -AUC var_1 N2 C2 AU C1 180.000 20.000 1 -AUC var_2 N1 C1 AU C2 180.000 20.000 1 +AUC AU C1 N1 180.00 5.0 +AUC AU C2 N2 180.00 5.0 +AUC C1 AU C2 177.6 2.15 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -AUC chir_01 AU C2 C1 . cross0 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AUC acedrg 311 'dictionary generator' +AUC 'acedrg_database' 12 'data source' +AUC rdkit 2019.09.1 'Chemoinformatics tool' +AUC servalcat 0.4.93 'optimization tool' +AUC metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/AUF.cif b/a/AUF.cif index 8fadfbcb5..c27c43390 100644 --- a/a/AUF.cif +++ b/a/AUF.cif @@ -7,41 +7,42 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -AUF AUF 'triethylphosphanuidylgold(1+) ' NON-POLYMER 23 8 . +AUF AUF triethylphosphanuidylgold(1+) NON-POLYMER 22 7 . data_comp_AUF loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AUF C2 C CH3 0.000 -0.050 0.025 0.150 -AUF H13 H H 0.000 -0.165 -0.871 0.701 -AUF H14 H H 0.000 0.072 -0.204 -0.876 -AUF H15 H H 0.000 0.799 0.551 0.500 -AUF C1 C CH2 0.000 -1.272 0.879 0.327 -AUF H11 H H 0.000 -1.154 1.804 -0.241 -AUF H12 H H 0.000 -1.398 1.116 1.385 -AUF P1 P P -1.000 -2.718 -0.012 -0.267 -AUF AU1 AU AU 1.000 -2.675 -2.442 0.086 -AUF C3 C CH2 0.000 -2.709 0.423 -1.990 -AUF H6 H H 0.000 -2.629 1.512 -1.946 -AUF H7 H H 0.000 -3.719 0.146 -2.297 -AUF C4 C CH3 0.000 -1.713 -0.115 -2.985 -AUF H10 H H 0.000 -0.735 0.155 -2.685 -AUF H9 H H 0.000 -1.792 -1.170 -3.026 -AUF H8 H H 0.000 -1.916 0.292 -3.941 -AUF C5 C CH2 0.000 -4.203 0.820 0.366 -AUF H1 H H 0.000 -4.215 1.849 0.001 -AUF H2 H H 0.000 -4.168 0.824 1.458 -AUF C6 C CH3 0.000 -5.451 0.104 -0.097 -AUF H5 H H 0.000 -5.484 0.101 -1.156 -AUF H4 H H 0.000 -5.438 -0.894 0.258 -AUF H3 H H 0.000 -6.305 0.602 0.281 +AUF AU1 AU1 AU AU 2.00 -21.108 -29.649 67.444 +AUF P1 P1 P P1 -2 -22.028 -31.644 66.407 +AUF C5 C5 C CH2 0 -21.420 -31.779 64.695 +AUF C6 C6 C CH3 0 -21.861 -33.012 63.943 +AUF C3 C3 C CH2 0 -23.839 -31.560 66.426 +AUF C4 C4 C CH3 0 -24.389 -30.206 66.078 +AUF C1 C1 C CH2 0 -21.548 -33.105 67.366 +AUF C2 C2 C CH3 0 -21.610 -32.904 68.854 +AUF H1 H1 H H 0 -21.731 -31.001 64.218 +AUF H2 H2 H H 0 -20.457 -31.769 64.731 +AUF H3 H3 H H 0 -21.514 -32.978 63.031 +AUF H4 H4 H H 0 -22.836 -33.050 63.914 +AUF H5 H5 H H 0 -21.520 -33.811 64.387 +AUF H6 H6 H H 0 -24.180 -32.208 65.800 +AUF H7 H7 H H 0 -24.128 -31.792 67.316 +AUF H8 H8 H H 0 -25.365 -30.233 66.098 +AUF H9 H9 H H 0 -24.092 -29.951 65.184 +AUF H10 H10 H H 0 -24.071 -29.547 66.724 +AUF H11 H11 H H 0 -20.644 -33.333 67.118 +AUF H12 H12 H H 0 -22.142 -33.823 67.121 +AUF H13 H13 H H 0 -21.339 -33.724 69.307 +AUF H14 H14 H H 0 -22.523 -32.677 69.115 +AUF H15 H15 H H 0 -21.011 -32.178 69.112 loop_ _chem_comp_tree.comp_id @@ -49,61 +50,89 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -AUF C2 n/a C1 START -AUF H13 C2 . . -AUF H14 C2 . . -AUF H15 C2 . . -AUF C1 C2 P1 . -AUF H11 C1 . . -AUF H12 C1 . . -AUF P1 C1 C5 . -AUF AU1 P1 . . -AUF C3 P1 C4 . -AUF H6 C3 . . -AUF H7 C3 . . -AUF C4 C3 H8 . -AUF H10 C4 . . -AUF H9 C4 . . -AUF H8 C4 . . -AUF C5 P1 C6 . -AUF H1 C5 . . -AUF H2 C5 . . -AUF C6 C5 H3 . -AUF H5 C6 . . -AUF H4 C6 . . -AUF H3 C6 . END +AUF C2 n/a C1 START +AUF H13 C2 . . +AUF H14 C2 . . +AUF H15 C2 . . +AUF C1 C2 P1 . +AUF H11 C1 . . +AUF H12 C1 . . +AUF P1 C1 C5 . +AUF AU1 P1 . . +AUF C3 P1 C4 . +AUF H6 C3 . . +AUF H7 C3 . . +AUF C4 C3 H8 . +AUF H10 C4 . . +AUF H9 C4 . . +AUF H8 C4 . . +AUF C5 P1 C6 . +AUF H1 C5 . . +AUF H2 C5 . . +AUF C6 C5 H3 . +AUF H5 C6 . . +AUF H4 C6 . . +AUF H3 C6 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AUF P1 P(CCHH)3 +AUF C5 C(CH3)(PCC)(H)2 +AUF C6 C(CHHP)(H)3 +AUF C3 C(CH3)(PCC)(H)2 +AUF C4 C(CHHP)(H)3 +AUF C1 C(CH3)(PCC)(H)2 +AUF C2 C(CHHP)(H)3 +AUF H1 H(CCHP) +AUF H2 H(CCHP) +AUF H3 H(CCHH) +AUF H4 H(CCHH) +AUF H5 H(CCHH) +AUF H6 H(CCHP) +AUF H7 H(CCHP) +AUF H8 H(CCHH) +AUF H9 H(CCHH) +AUF H10 H(CCHH) +AUF H11 H(CCHP) +AUF H12 H(CCHP) +AUF H13 H(CCHH) +AUF H14 H(CCHH) +AUF H15 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AUF C6 C5 single 1.513 0.020 1.513 0.020 -AUF C5 P1 single 1.812 0.020 1.812 0.020 -AUF C4 C3 single 1.513 0.020 1.513 0.020 -AUF C3 P1 single 1.812 0.020 1.812 0.020 -AUF AU1 P1 single 2.231 0.020 2.231 0.020 -AUF P1 C1 single 1.812 0.020 1.812 0.020 -AUF C1 C2 single 1.513 0.020 1.513 0.020 -AUF H1 C5 single 1.089 0.010 0.989 0.005 -AUF H2 C5 single 1.089 0.010 0.989 0.005 -AUF H3 C6 single 1.089 0.010 0.989 0.005 -AUF H4 C6 single 1.089 0.010 0.989 0.005 -AUF H5 C6 single 1.089 0.010 0.989 0.005 -AUF H6 C3 single 1.089 0.010 0.989 0.005 -AUF H7 C3 single 1.089 0.010 0.989 0.005 -AUF H8 C4 single 1.089 0.010 0.989 0.005 -AUF H9 C4 single 1.089 0.010 0.989 0.005 -AUF H10 C4 single 1.089 0.010 0.989 0.005 -AUF H11 C1 single 1.089 0.010 0.989 0.005 -AUF H12 C1 single 1.089 0.010 0.989 0.005 -AUF H13 C2 single 1.089 0.010 0.989 0.005 -AUF H14 C2 single 1.089 0.010 0.989 0.005 -AUF H15 C2 single 1.089 0.010 0.989 0.005 +AUF P1 AU1 SINGLE n 2.43 0.2 2.43 0.2 +AUF C5 C6 SINGLE n 1.503 0.0200 1.503 0.0200 +AUF P1 C5 SINGLE n 1.809 0.0200 1.809 0.0200 +AUF C3 C4 SINGLE n 1.503 0.0200 1.503 0.0200 +AUF P1 C3 SINGLE n 1.809 0.0200 1.809 0.0200 +AUF P1 C1 SINGLE n 1.809 0.0200 1.809 0.0200 +AUF C1 C2 SINGLE n 1.503 0.0200 1.503 0.0200 +AUF C5 H1 SINGLE n 1.092 0.0100 0.964 0.0200 +AUF C5 H2 SINGLE n 1.092 0.0100 0.964 0.0200 +AUF C6 H3 SINGLE n 1.092 0.0100 0.976 0.0140 +AUF C6 H4 SINGLE n 1.092 0.0100 0.976 0.0140 +AUF C6 H5 SINGLE n 1.092 0.0100 0.976 0.0140 +AUF C3 H6 SINGLE n 1.092 0.0100 0.964 0.0200 +AUF C3 H7 SINGLE n 1.092 0.0100 0.964 0.0200 +AUF C4 H8 SINGLE n 1.092 0.0100 0.976 0.0140 +AUF C4 H9 SINGLE n 1.092 0.0100 0.976 0.0140 +AUF C4 H10 SINGLE n 1.092 0.0100 0.976 0.0140 +AUF C1 H11 SINGLE n 1.092 0.0100 0.964 0.0200 +AUF C1 H12 SINGLE n 1.092 0.0100 0.964 0.0200 +AUF C2 H13 SINGLE n 1.092 0.0100 0.976 0.0140 +AUF C2 H14 SINGLE n 1.092 0.0100 0.976 0.0140 +AUF C2 H15 SINGLE n 1.092 0.0100 0.976 0.0140 loop_ _chem_comp_angle.comp_id @@ -112,48 +141,48 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AUF H13 C2 H14 109.470 3.000 -AUF H13 C2 H15 109.470 3.000 -AUF H14 C2 H15 109.470 3.000 -AUF H13 C2 C1 109.470 3.000 -AUF H14 C2 C1 109.470 3.000 -AUF H15 C2 C1 109.470 3.000 -AUF C2 C1 H11 109.470 3.000 -AUF C2 C1 H12 109.470 3.000 -AUF C2 C1 P1 109.500 3.000 -AUF H11 C1 H12 107.900 3.000 -AUF H11 C1 P1 109.500 3.000 -AUF H12 C1 P1 109.500 3.000 -AUF C1 P1 AU1 109.500 3.000 -AUF C1 P1 C3 109.500 3.000 -AUF C1 P1 C5 109.500 3.000 -AUF AU1 P1 C3 109.500 3.000 -AUF AU1 P1 C5 109.500 3.000 -AUF C3 P1 C5 109.500 3.000 -AUF P1 C3 H6 109.500 3.000 -AUF P1 C3 H7 109.500 3.000 -AUF P1 C3 C4 109.500 3.000 -AUF H6 C3 H7 107.900 3.000 -AUF H6 C3 C4 109.470 3.000 -AUF H7 C3 C4 109.470 3.000 -AUF C3 C4 H10 109.470 3.000 -AUF C3 C4 H9 109.470 3.000 -AUF C3 C4 H8 109.470 3.000 -AUF H10 C4 H9 109.470 3.000 -AUF H10 C4 H8 109.470 3.000 -AUF H9 C4 H8 109.470 3.000 -AUF P1 C5 H1 109.500 3.000 -AUF P1 C5 H2 109.500 3.000 -AUF P1 C5 C6 109.500 3.000 -AUF H1 C5 H2 107.900 3.000 -AUF H1 C5 C6 109.470 3.000 -AUF H2 C5 C6 109.470 3.000 -AUF C5 C6 H5 109.470 3.000 -AUF C5 C6 H4 109.470 3.000 -AUF C5 C6 H3 109.470 3.000 -AUF H5 C6 H4 109.470 3.000 -AUF H5 C6 H3 109.470 3.000 -AUF H4 C6 H3 109.470 3.000 +AUF AU1 P1 C5 109.47 5.0 +AUF AU1 P1 C3 109.47 5.0 +AUF AU1 P1 C1 109.47 5.0 +AUF C5 P1 C3 105.050 3.00 +AUF C5 P1 C1 105.050 3.00 +AUF C3 P1 C1 105.050 3.00 +AUF C6 C5 P1 113.902 1.50 +AUF C6 C5 H1 108.937 3.00 +AUF C6 C5 H2 108.937 3.00 +AUF P1 C5 H1 107.604 3.00 +AUF P1 C5 H2 107.604 3.00 +AUF H1 C5 H2 109.680 3.00 +AUF C5 C6 H3 109.701 2.03 +AUF C5 C6 H4 109.701 2.03 +AUF C5 C6 H5 109.701 2.03 +AUF H3 C6 H4 109.374 1.50 +AUF H3 C6 H5 109.374 1.50 +AUF H4 C6 H5 109.374 1.50 +AUF C4 C3 P1 113.902 1.50 +AUF C4 C3 H6 108.937 3.00 +AUF C4 C3 H7 108.937 3.00 +AUF P1 C3 H6 107.604 3.00 +AUF P1 C3 H7 107.604 3.00 +AUF H6 C3 H7 109.680 3.00 +AUF C3 C4 H8 109.701 2.03 +AUF C3 C4 H9 109.701 2.03 +AUF C3 C4 H10 109.701 2.03 +AUF H8 C4 H9 109.374 1.50 +AUF H8 C4 H10 109.374 1.50 +AUF H9 C4 H10 109.374 1.50 +AUF P1 C1 C2 113.902 1.50 +AUF P1 C1 H11 107.604 3.00 +AUF P1 C1 H12 107.604 3.00 +AUF C2 C1 H11 108.937 3.00 +AUF C2 C1 H12 108.937 3.00 +AUF H11 C1 H12 109.680 3.00 +AUF C1 C2 H13 109.701 2.03 +AUF C1 C2 H14 109.701 2.03 +AUF C1 C2 H15 109.701 2.03 +AUF H13 C2 H14 109.374 1.50 +AUF H13 C2 H15 109.374 1.50 +AUF H14 C2 H15 109.374 1.50 loop_ _chem_comp_tor.comp_id @@ -165,9 +194,20 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -AUF var_1 H15 C2 C1 P1 180.000 20.000 3 -AUF var_2 C2 C1 P1 C5 160.132 20.000 3 -AUF var_3 C1 P1 C3 C4 79.492 20.000 3 -AUF var_4 P1 C3 C4 H8 180.000 20.000 3 -AUF var_5 C1 P1 C5 C6 -179.972 20.000 3 -AUF var_6 P1 C5 C6 H3 180.000 20.000 3 +AUF sp3_sp3_1 C6 C5 P1 C3 180.000 10.0 3 +AUF sp3_sp3_2 C4 C3 P1 C5 180.000 10.0 3 +AUF sp3_sp3_3 C2 C1 P1 C5 180.000 10.0 3 +AUF sp3_sp3_4 P1 C5 C6 H3 180.000 10.0 3 +AUF sp3_sp3_5 P1 C3 C4 H8 180.000 10.0 3 +AUF sp3_sp3_6 P1 C1 C2 H13 180.000 10.0 3 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AUF acedrg 311 'dictionary generator' +AUF 'acedrg_database' 12 'data source' +AUF rdkit 2019.09.1 'Chemoinformatics tool' +AUF servalcat 0.4.93 'optimization tool' +AUF metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/AUZ.cif b/a/AUZ.cif new file mode 100644 index 000000000..2c0460297 --- /dev/null +++ b/a/AUZ.cif @@ -0,0 +1,476 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +AUZ AUZ "bis(m2-Oxo)-bis(2-methyl-2,2'-bipyridine)-di-gold(iii)" NON-POLYMER 54 30 . + +data_comp_AUZ +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +AUZ AU1 AU1 AU AU 4.00 -4.579 1.093 2.026 +AUZ AU2 AU2 AU AU 4.00 -2.764 -0.300 4.427 +AUZ C11 C11 C CR6 0 -4.639 4.157 1.800 +AUZ C12 C12 C CR6 0 -6.350 -0.679 0.237 +AUZ C14 C14 C CR6 0 -2.841 -3.357 4.732 +AUZ C13 C13 C CR6 0 -1.039 1.443 6.283 +AUZ N11 N11 N NRD6 1 -5.145 2.970 1.408 +AUZ C21 C21 C CR16 0 -5.242 5.363 1.464 +AUZ C31 C31 C CR16 0 -6.377 5.355 0.692 +AUZ C41 C41 C CR16 0 -6.893 4.150 0.274 +AUZ C51 C51 C CR6 0 -6.253 2.964 0.637 +AUZ C61 C61 C CH3 0 -3.394 4.137 2.636 +AUZ N12 N12 N NRD6 1 -5.970 0.565 0.598 +AUZ C22 C22 C CR16 0 -7.510 -0.915 -0.490 +AUZ C32 C32 C CR16 0 -8.293 0.146 -0.872 +AUZ C42 C42 C CR16 0 -7.911 1.419 -0.520 +AUZ C52 C52 C CR6 0 -6.743 1.608 0.221 +AUZ C62 C62 C CH3 0 -5.477 -1.822 0.666 +AUZ N14 N14 N NRD6 1 -2.312 -2.179 5.123 +AUZ C24 C24 C CR16 0 -2.185 -4.563 4.939 +AUZ C34 C34 C CR16 0 -0.969 -4.567 5.579 +AUZ C44 C44 C CR16 0 -0.432 -3.372 6.001 +AUZ C54 C54 C CR6 0 -1.128 -2.184 5.771 +AUZ C64 C64 C CH3 0 -4.176 -3.335 4.047 +AUZ N13 N13 N NRD6 1 -1.422 0.208 5.898 +AUZ C23 C23 C CR16 0 0.150 1.667 6.966 +AUZ C33 C33 C CR16 0 0.959 0.602 7.277 +AUZ C43 C43 C CR16 0 0.572 -0.663 6.900 +AUZ C63 C63 C CH3 0 -1.941 2.590 5.935 +AUZ O2 O2 O O -2 -3.534 -0.536 2.590 +AUZ O1 O1 O O -2 -3.696 1.356 3.800 +AUZ C53 C53 C CR6 0 -0.627 -0.839 6.207 +AUZ H21 H21 H H 0 -4.874 6.166 1.758 +AUZ H31 H31 H H 0 -6.801 6.167 0.452 +AUZ H41 H41 H H 0 -7.669 4.138 -0.254 +AUZ H613 H613 H H 0 -3.631 4.028 3.569 +AUZ H611 H611 H H 0 -2.909 4.971 2.528 +AUZ H612 H612 H H 0 -2.824 3.407 2.354 +AUZ H22 H22 H H 0 -7.749 -1.785 -0.719 +AUZ H32 H32 H H 0 -9.085 0.004 -1.370 +AUZ H42 H42 H H 0 -8.444 2.148 -0.775 +AUZ H623 H623 H H 0 -4.556 -1.629 0.440 +AUZ H622 H622 H H 0 -5.746 -2.636 0.212 +AUZ H621 H621 H H 0 -5.563 -1.953 1.622 +AUZ H24 H24 H H 0 -2.568 -5.359 4.645 +AUZ H34 H34 H H 0 -0.507 -5.378 5.728 +AUZ H44 H44 H H 0 0.399 -3.368 6.439 +AUZ H643 H643 H H 0 -4.101 -3.750 3.175 +AUZ H641 H641 H H 0 -4.492 -2.429 3.960 +AUZ H642 H642 H H 0 -4.818 -3.832 4.577 +AUZ H23 H23 H H 0 0.391 2.532 7.212 +AUZ H33 H33 H H 0 1.771 0.735 7.743 +AUZ H43 H43 H H 0 1.121 -1.396 7.108 +AUZ H633 H633 H H 0 -1.731 3.359 6.488 +AUZ H631 H631 H H 0 -2.862 2.338 6.096 +AUZ H632 H632 H H 0 -1.820 2.827 5.003 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AUZ C11 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CH3){1|H<1>,2|C<3>} +AUZ C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CH3){1|H<1>,2|C<3>} +AUZ C14 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CH3){1|H<1>,2|C<3>} +AUZ C13 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CH3){1|H<1>,2|C<3>} +AUZ N11 N[6a](C[6a]C[6a]2)(C[6a]C[6a]C){1|N<2>,2|C<3>,2|H<1>} +AUZ C21 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +AUZ C31 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<2>} +AUZ C41 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +AUZ C51 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|C<4>,2|H<1>,3|C<3>} +AUZ C61 C(C[6a]C[6a]N[6a])(H)3 +AUZ N12 N[6a](C[6a]C[6a]2)(C[6a]C[6a]C){1|N<2>,2|C<3>,2|H<1>} +AUZ C22 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +AUZ C32 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<2>} +AUZ C42 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +AUZ C52 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|C<4>,2|H<1>,3|C<3>} +AUZ C62 C(C[6a]C[6a]N[6a])(H)3 +AUZ N14 N[6a](C[6a]C[6a]2)(C[6a]C[6a]C){1|N<2>,2|C<3>,2|H<1>} +AUZ C24 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +AUZ C34 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<2>} +AUZ C44 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +AUZ C54 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|C<4>,2|H<1>,3|C<3>} +AUZ C64 C(C[6a]C[6a]N[6a])(H)3 +AUZ N13 N[6a](C[6a]C[6a]2)(C[6a]C[6a]C){1|N<2>,2|C<3>,2|H<1>} +AUZ C23 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +AUZ C33 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<2>} +AUZ C43 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +AUZ C63 C(C[6a]C[6a]N[6a])(H)3 +AUZ O2 O +AUZ O1 O +AUZ C53 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|C<4>,2|H<1>,3|C<3>} +AUZ H21 H(C[6a]C[6a]2) +AUZ H31 H(C[6a]C[6a]2) +AUZ H41 H(C[6a]C[6a]2) +AUZ H613 H(CC[6a]HH) +AUZ H611 H(CC[6a]HH) +AUZ H612 H(CC[6a]HH) +AUZ H22 H(C[6a]C[6a]2) +AUZ H32 H(C[6a]C[6a]2) +AUZ H42 H(C[6a]C[6a]2) +AUZ H623 H(CC[6a]HH) +AUZ H622 H(CC[6a]HH) +AUZ H621 H(CC[6a]HH) +AUZ H24 H(C[6a]C[6a]2) +AUZ H34 H(C[6a]C[6a]2) +AUZ H44 H(C[6a]C[6a]2) +AUZ H643 H(CC[6a]HH) +AUZ H641 H(CC[6a]HH) +AUZ H642 H(CC[6a]HH) +AUZ H23 H(C[6a]C[6a]2) +AUZ H33 H(C[6a]C[6a]2) +AUZ H43 H(C[6a]C[6a]2) +AUZ H633 H(CC[6a]HH) +AUZ H631 H(CC[6a]HH) +AUZ H632 H(CC[6a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +AUZ N12 AU1 SINGLE n 2.01 0.03 2.01 0.03 +AUZ N11 AU1 SINGLE n 2.01 0.03 2.01 0.03 +AUZ AU1 O2 SINGLE n 1.99 0.03 1.99 0.03 +AUZ AU1 O1 SINGLE n 1.99 0.03 1.99 0.03 +AUZ O2 AU2 SINGLE n 1.99 0.03 1.99 0.03 +AUZ O1 AU2 SINGLE n 1.99 0.03 1.99 0.03 +AUZ AU2 N14 SINGLE n 2.01 0.03 2.01 0.03 +AUZ AU2 N13 SINGLE n 2.01 0.03 2.01 0.03 +AUZ C32 C42 DOUBLE y 1.379 0.0100 1.379 0.0100 +AUZ C22 C32 SINGLE y 1.381 0.0125 1.381 0.0125 +AUZ C42 C52 SINGLE y 1.387 0.0108 1.387 0.0108 +AUZ C12 C22 DOUBLE y 1.390 0.0100 1.390 0.0100 +AUZ C31 C41 DOUBLE y 1.379 0.0100 1.379 0.0100 +AUZ C41 C51 SINGLE y 1.387 0.0108 1.387 0.0108 +AUZ C51 C52 SINGLE n 1.489 0.0100 1.489 0.0100 +AUZ N12 C52 DOUBLE y 1.345 0.0100 1.345 0.0100 +AUZ C12 N12 SINGLE y 1.342 0.0100 1.342 0.0100 +AUZ C12 C62 SINGLE n 1.500 0.0100 1.500 0.0100 +AUZ C21 C31 SINGLE y 1.381 0.0125 1.381 0.0125 +AUZ N11 C51 DOUBLE y 1.345 0.0100 1.345 0.0100 +AUZ C11 C21 DOUBLE y 1.390 0.0100 1.390 0.0100 +AUZ C11 N11 SINGLE y 1.342 0.0100 1.342 0.0100 +AUZ C11 C61 SINGLE n 1.500 0.0100 1.500 0.0100 +AUZ C14 C64 SINGLE n 1.500 0.0100 1.500 0.0100 +AUZ C14 N14 DOUBLE y 1.342 0.0100 1.342 0.0100 +AUZ C14 C24 SINGLE y 1.390 0.0100 1.390 0.0100 +AUZ N14 C54 SINGLE y 1.345 0.0100 1.345 0.0100 +AUZ C24 C34 DOUBLE y 1.381 0.0125 1.381 0.0125 +AUZ C13 C63 SINGLE n 1.500 0.0100 1.500 0.0100 +AUZ C13 N13 DOUBLE y 1.342 0.0100 1.342 0.0100 +AUZ N13 C53 SINGLE y 1.345 0.0100 1.345 0.0100 +AUZ C54 C53 SINGLE n 1.489 0.0100 1.489 0.0100 +AUZ C44 C54 DOUBLE y 1.387 0.0108 1.387 0.0108 +AUZ C34 C44 SINGLE y 1.379 0.0100 1.379 0.0100 +AUZ C13 C23 SINGLE y 1.390 0.0100 1.390 0.0100 +AUZ C43 C53 DOUBLE y 1.387 0.0108 1.387 0.0108 +AUZ C23 C33 DOUBLE y 1.381 0.0125 1.381 0.0125 +AUZ C33 C43 SINGLE y 1.379 0.0100 1.379 0.0100 +AUZ C21 H21 SINGLE n 1.085 0.0150 0.931 0.0200 +AUZ C31 H31 SINGLE n 1.085 0.0150 0.946 0.0200 +AUZ C41 H41 SINGLE n 1.085 0.0150 0.944 0.0200 +AUZ C61 H613 SINGLE n 1.092 0.0100 0.969 0.0191 +AUZ C61 H611 SINGLE n 1.092 0.0100 0.969 0.0191 +AUZ C61 H612 SINGLE n 1.092 0.0100 0.969 0.0191 +AUZ C22 H22 SINGLE n 1.085 0.0150 0.931 0.0200 +AUZ C32 H32 SINGLE n 1.085 0.0150 0.946 0.0200 +AUZ C42 H42 SINGLE n 1.085 0.0150 0.944 0.0200 +AUZ C62 H623 SINGLE n 1.092 0.0100 0.969 0.0191 +AUZ C62 H622 SINGLE n 1.092 0.0100 0.969 0.0191 +AUZ C62 H621 SINGLE n 1.092 0.0100 0.969 0.0191 +AUZ C24 H24 SINGLE n 1.085 0.0150 0.931 0.0200 +AUZ C34 H34 SINGLE n 1.085 0.0150 0.946 0.0200 +AUZ C44 H44 SINGLE n 1.085 0.0150 0.944 0.0200 +AUZ C64 H643 SINGLE n 1.092 0.0100 0.969 0.0191 +AUZ C64 H641 SINGLE n 1.092 0.0100 0.969 0.0191 +AUZ C64 H642 SINGLE n 1.092 0.0100 0.969 0.0191 +AUZ C23 H23 SINGLE n 1.085 0.0150 0.931 0.0200 +AUZ C33 H33 SINGLE n 1.085 0.0150 0.946 0.0200 +AUZ C43 H43 SINGLE n 1.085 0.0150 0.944 0.0200 +AUZ C63 H633 SINGLE n 1.092 0.0100 0.969 0.0191 +AUZ C63 H631 SINGLE n 1.092 0.0100 0.969 0.0191 +AUZ C63 H632 SINGLE n 1.092 0.0100 0.969 0.0191 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +AUZ AU1 N12 C52 120.8245 5.0 +AUZ AU1 N12 C12 120.8245 5.0 +AUZ AU1 N11 C51 120.8245 5.0 +AUZ AU1 N11 C11 120.8245 5.0 +AUZ AU1 O2 AU2 109.47 5.0 +AUZ AU1 O1 AU2 109.47 5.0 +AUZ AU2 N14 C14 120.8245 5.0 +AUZ AU2 N14 C54 120.8245 5.0 +AUZ AU2 N13 C13 120.8245 5.0 +AUZ AU2 N13 C53 120.8245 5.0 +AUZ C21 C11 N11 121.662 1.50 +AUZ C21 C11 C61 121.897 1.50 +AUZ N11 C11 C61 116.445 1.50 +AUZ C22 C12 N12 121.662 1.50 +AUZ C22 C12 C62 121.897 1.50 +AUZ N12 C12 C62 116.445 1.50 +AUZ C64 C14 N14 116.441 1.50 +AUZ C64 C14 C24 121.897 1.50 +AUZ N14 C14 C24 121.666 1.50 +AUZ C63 C13 N13 116.441 1.50 +AUZ C63 C13 C23 121.897 1.50 +AUZ N13 C13 C23 121.666 1.50 +AUZ C51 N11 C11 118.351 1.50 +AUZ C31 C21 C11 119.370 1.50 +AUZ C31 C21 H21 120.577 1.50 +AUZ C11 C21 H21 120.053 1.50 +AUZ C41 C31 C21 119.398 1.50 +AUZ C41 C31 H31 120.223 1.50 +AUZ C21 C31 H31 120.379 1.50 +AUZ C31 C41 C51 119.030 1.50 +AUZ C31 C41 H41 120.588 1.50 +AUZ C51 C41 H41 120.382 1.50 +AUZ C41 C51 C52 121.627 1.50 +AUZ C41 C51 N11 122.186 1.50 +AUZ C52 C51 N11 116.187 1.50 +AUZ C11 C61 H613 109.559 1.50 +AUZ C11 C61 H611 109.559 1.50 +AUZ C11 C61 H612 109.559 1.50 +AUZ H613 C61 H611 109.327 3.00 +AUZ H613 C61 H612 109.327 3.00 +AUZ H611 C61 H612 109.327 3.00 +AUZ C52 N12 C12 118.351 1.50 +AUZ C32 C22 C12 119.370 1.50 +AUZ C32 C22 H22 120.577 1.50 +AUZ C12 C22 H22 120.053 1.50 +AUZ C42 C32 C22 119.398 1.50 +AUZ C42 C32 H32 120.223 1.50 +AUZ C22 C32 H32 120.379 1.50 +AUZ C32 C42 C52 119.030 1.50 +AUZ C32 C42 H42 120.588 1.50 +AUZ C52 C42 H42 120.382 1.50 +AUZ C42 C52 C51 121.627 1.50 +AUZ C42 C52 N12 122.186 1.50 +AUZ C51 C52 N12 116.187 1.50 +AUZ C12 C62 H623 109.559 1.50 +AUZ C12 C62 H622 109.559 1.50 +AUZ C12 C62 H621 109.559 1.50 +AUZ H623 C62 H622 109.327 3.00 +AUZ H623 C62 H621 109.327 3.00 +AUZ H622 C62 H621 109.327 3.00 +AUZ C14 N14 C54 118.351 1.50 +AUZ C14 C24 C34 119.370 1.50 +AUZ C14 C24 H24 120.053 1.50 +AUZ C34 C24 H24 120.577 1.50 +AUZ C24 C34 C44 119.398 1.50 +AUZ C24 C34 H34 120.379 1.50 +AUZ C44 C34 H34 120.223 1.50 +AUZ C54 C44 C34 119.030 1.50 +AUZ C54 C44 H44 120.382 1.50 +AUZ C34 C44 H44 120.588 1.50 +AUZ N14 C54 C53 116.187 1.50 +AUZ N14 C54 C44 122.186 1.50 +AUZ C53 C54 C44 121.627 1.50 +AUZ C14 C64 H643 109.559 1.50 +AUZ C14 C64 H641 109.559 1.50 +AUZ C14 C64 H642 109.559 1.50 +AUZ H643 C64 H641 109.327 3.00 +AUZ H643 C64 H642 109.327 3.00 +AUZ H641 C64 H642 109.327 3.00 +AUZ C13 N13 C53 118.351 1.50 +AUZ C13 C23 C33 119.370 1.50 +AUZ C13 C23 H23 120.053 1.50 +AUZ C33 C23 H23 120.577 1.50 +AUZ C23 C33 C43 119.398 1.50 +AUZ C23 C33 H33 120.379 1.50 +AUZ C43 C33 H33 120.223 1.50 +AUZ C53 C43 C33 119.030 1.50 +AUZ C53 C43 H43 120.382 1.50 +AUZ C33 C43 H43 120.588 1.50 +AUZ C13 C63 H633 109.559 1.50 +AUZ C13 C63 H631 109.559 1.50 +AUZ C13 C63 H632 109.559 1.50 +AUZ H633 C63 H631 109.327 3.00 +AUZ H633 C63 H632 109.327 3.00 +AUZ H631 C63 H632 109.327 3.00 +AUZ N13 C53 C54 116.187 1.50 +AUZ N13 C53 C43 122.186 1.50 +AUZ C54 C53 C43 121.627 1.50 +AUZ N12 AU1 N11 90.0 5.0 +AUZ N12 AU1 O2 90.0 5.0 +AUZ N12 AU1 O1 180.0 5.0 +AUZ N11 AU1 O2 180.0 5.0 +AUZ N11 AU1 O1 90.0 5.0 +AUZ O2 AU1 O1 90.0 5.0 +AUZ O2 AU2 O1 90.0 5.0 +AUZ O2 AU2 N14 90.0 5.0 +AUZ O2 AU2 N13 180.0 5.0 +AUZ O1 AU2 N14 180.0 5.0 +AUZ O1 AU2 N13 90.0 5.0 +AUZ N14 AU2 N13 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +AUZ const_0 C61 C11 N11 C51 180.000 0.0 1 +AUZ const_1 C61 C11 C21 C31 180.000 0.0 1 +AUZ sp2_sp3_1 C21 C11 C61 H613 150.000 20.0 6 +AUZ const_2 C42 C52 N12 C12 0.000 0.0 1 +AUZ const_3 C12 C22 C32 C42 0.000 0.0 1 +AUZ const_4 C22 C32 C42 C52 0.000 0.0 1 +AUZ const_5 C32 C42 C52 C51 180.000 0.0 1 +AUZ const_6 C53 C54 N14 C14 180.000 0.0 1 +AUZ const_7 C14 C24 C34 C44 0.000 0.0 1 +AUZ const_8 C24 C34 C44 C54 0.000 0.0 1 +AUZ const_9 C34 C44 C54 N14 0.000 0.0 1 +AUZ const_10 C62 C12 N12 C52 180.000 0.0 1 +AUZ const_11 C62 C12 C22 C32 180.000 0.0 1 +AUZ sp2_sp3_2 C22 C12 C62 H623 150.000 20.0 6 +AUZ sp2_sp2_1 N13 C53 C54 N14 180.000 5.0 2 +AUZ const_12 C54 C53 N13 C13 180.000 0.0 1 +AUZ const_13 C13 C23 C33 C43 0.000 0.0 1 +AUZ const_14 C23 C33 C43 C53 0.000 0.0 1 +AUZ const_15 C33 C43 C53 N13 0.000 0.0 1 +AUZ const_16 C64 C14 N14 C54 180.000 0.0 1 +AUZ const_17 C64 C14 C24 C34 180.000 0.0 1 +AUZ sp2_sp3_3 N14 C14 C64 H643 150.000 20.0 6 +AUZ const_18 C63 C13 N13 C53 180.000 0.0 1 +AUZ const_19 C63 C13 C23 C33 180.000 0.0 1 +AUZ sp2_sp3_4 N13 C13 C63 H633 150.000 20.0 6 +AUZ const_20 C41 C51 N11 C11 0.000 0.0 1 +AUZ const_21 C11 C21 C31 C41 0.000 0.0 1 +AUZ const_22 C21 C31 C41 C51 0.000 0.0 1 +AUZ const_23 C31 C41 C51 C52 180.000 0.0 1 +AUZ sp2_sp2_2 C41 C51 C52 C42 180.000 5.0 2 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +AUZ plan-5 AU1 0.060 +AUZ plan-5 N12 0.060 +AUZ plan-5 C52 0.060 +AUZ plan-5 C12 0.060 +AUZ plan-6 AU1 0.060 +AUZ plan-6 N11 0.060 +AUZ plan-6 C51 0.060 +AUZ plan-6 C11 0.060 +AUZ plan-7 AU2 0.060 +AUZ plan-7 N14 0.060 +AUZ plan-7 C14 0.060 +AUZ plan-7 C54 0.060 +AUZ plan-8 AU2 0.060 +AUZ plan-8 N13 0.060 +AUZ plan-8 C13 0.060 +AUZ plan-8 C53 0.060 +AUZ plan-1 C11 0.020 +AUZ plan-1 C21 0.020 +AUZ plan-1 C31 0.020 +AUZ plan-1 C41 0.020 +AUZ plan-1 C51 0.020 +AUZ plan-1 C52 0.020 +AUZ plan-1 C61 0.020 +AUZ plan-1 H21 0.020 +AUZ plan-1 H31 0.020 +AUZ plan-1 H41 0.020 +AUZ plan-1 N11 0.020 +AUZ plan-2 C12 0.020 +AUZ plan-2 C22 0.020 +AUZ plan-2 C32 0.020 +AUZ plan-2 C42 0.020 +AUZ plan-2 C51 0.020 +AUZ plan-2 C52 0.020 +AUZ plan-2 C62 0.020 +AUZ plan-2 H22 0.020 +AUZ plan-2 H32 0.020 +AUZ plan-2 H42 0.020 +AUZ plan-2 N12 0.020 +AUZ plan-3 C14 0.020 +AUZ plan-3 C24 0.020 +AUZ plan-3 C34 0.020 +AUZ plan-3 C44 0.020 +AUZ plan-3 C53 0.020 +AUZ plan-3 C54 0.020 +AUZ plan-3 C64 0.020 +AUZ plan-3 H24 0.020 +AUZ plan-3 H34 0.020 +AUZ plan-3 H44 0.020 +AUZ plan-3 N14 0.020 +AUZ plan-4 C13 0.020 +AUZ plan-4 C23 0.020 +AUZ plan-4 C33 0.020 +AUZ plan-4 C43 0.020 +AUZ plan-4 C53 0.020 +AUZ plan-4 C54 0.020 +AUZ plan-4 C63 0.020 +AUZ plan-4 H23 0.020 +AUZ plan-4 H33 0.020 +AUZ plan-4 H43 0.020 +AUZ plan-4 N13 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +AUZ ring-1 C11 YES +AUZ ring-1 N11 YES +AUZ ring-1 C21 YES +AUZ ring-1 C31 YES +AUZ ring-1 C41 YES +AUZ ring-1 C51 YES +AUZ ring-2 C12 YES +AUZ ring-2 N12 YES +AUZ ring-2 C22 YES +AUZ ring-2 C32 YES +AUZ ring-2 C42 YES +AUZ ring-2 C52 YES +AUZ ring-3 C14 YES +AUZ ring-3 N14 YES +AUZ ring-3 C24 YES +AUZ ring-3 C34 YES +AUZ ring-3 C44 YES +AUZ ring-3 C54 YES +AUZ ring-4 C13 YES +AUZ ring-4 N13 YES +AUZ ring-4 C23 YES +AUZ ring-4 C33 YES +AUZ ring-4 C43 YES +AUZ ring-4 C53 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AUZ acedrg 311 'dictionary generator' +AUZ 'acedrg_database' 12 'data source' +AUZ rdkit 2019.09.1 'Chemoinformatics tool' +AUZ servalcat 0.4.93 'optimization tool' +AUZ metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/AV2.cif b/a/AV2.cif index 78f9daf32..7a98bb819 100644 --- a/a/AV2.cif +++ b/a/AV2.cif @@ -7,60 +7,60 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -AV2 AV2 '. ' NON-POLYMER 42 30 . +AV2 AV2 "ADENOSINE-5'-DIPHOSPHATE-2',3'-VANADATE" NON-POLYMER 40 29 . data_comp_AV2 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AV2 O1B O OP -0.660 -10.871 -1.313 2.242 -AV2 PB P P 0.000 -10.557 -2.561 1.453 -AV2 O3B O OP -0.660 -10.097 -3.730 2.292 -AV2 O2B O OP -0.660 -11.596 -2.915 0.417 -AV2 O3A O O2 0.000 -9.264 -2.157 0.579 -AV2 PA P P 0.000 -7.798 -2.087 1.245 -AV2 O1A O OP -0.500 -7.241 -3.489 1.298 -AV2 O2A O OP -0.500 -7.889 -1.268 2.510 -AV2 "O5'" O O2 0.000 -6.941 -1.250 0.168 -AV2 "C5'" C CH2 0.000 -5.629 -0.803 0.505 -AV2 "H5'1" H H 0.000 -5.084 -1.630 0.966 -AV2 "H5'2" H H 0.000 -5.711 0.020 1.218 -AV2 "C4'" C CH1 0.000 -4.882 -0.329 -0.737 -AV2 "H4'" H H 0.000 -4.988 -1.087 -1.526 -AV2 "C3'" C CH1 0.000 -3.400 -0.120 -0.451 -AV2 "H3'" H H 0.000 -3.238 -0.099 0.636 -AV2 "O3'" O O2 0.000 -2.619 -1.171 -1.027 -AV2 "O4'" O O2 0.000 -5.391 0.918 -1.222 -AV2 "C1'" C CH1 0.000 -4.325 1.708 -1.761 -AV2 "H1'" H H 0.000 -4.227 1.509 -2.837 -AV2 "C2'" C CH1 0.000 -3.064 1.253 -1.041 -AV2 "H2'" H H 0.000 -2.862 1.949 -0.215 -AV2 "O2'" O O2 0.000 -1.928 1.237 -1.913 -AV2 V V V 0.000 -1.043 -0.544 -2.076 -AV2 O2V O OH1 0.000 -0.979 -1.296 -4.041 -AV2 HO2V H H 0.000 -1.775 -1.279 -4.590 -AV2 O1V O OH1 0.000 0.604 -0.668 -1.117 -AV2 HO1V H H 0.000 1.111 -1.491 -1.132 -AV2 N9 N NR5 0.000 -4.577 3.157 -1.542 -AV2 C8 C CR15 0.000 -5.367 3.661 -0.572 -AV2 H8 H H 0.000 -5.906 3.064 0.152 -AV2 N7 N NRD5 0.000 -5.396 5.015 -0.624 -AV2 C5 C CR56 0.000 -4.607 5.401 -1.639 -AV2 C6 C CR6 0.000 -4.205 6.697 -2.235 -AV2 N6 N NH2 0.000 -4.667 7.864 -1.721 -AV2 HN61 H H 0.000 -4.382 8.743 -2.131 -AV2 HN62 H H 0.000 -5.295 7.852 -0.929 -AV2 N1 N NRD6 0.000 -3.360 6.667 -3.294 -AV2 C2 C CR16 0.000 -2.893 5.507 -3.806 -AV2 H2 H H 0.000 -2.218 5.550 -4.653 -AV2 N3 N NRD6 0.000 -3.228 4.296 -3.311 -AV2 C4 C CR56 0.000 -4.063 4.174 -2.245 +AV2 V V V V 5.00 71.222 40.637 3.220 +AV2 PB PB P P 0 69.575 41.387 12.465 +AV2 O1B O1B O O 0 70.416 40.321 13.139 +AV2 O2B O2B O OP -1 68.087 41.131 12.602 +AV2 O3B O3B O OP -1 69.966 42.791 12.884 +AV2 PA PA P P 0 69.043 40.780 9.629 +AV2 O1A O1A O O 0 68.359 39.522 10.023 +AV2 O2A O2A O OP -1 68.190 41.903 9.157 +AV2 O3A O3A O O2 0 69.906 41.285 10.882 +AV2 "O5'" O5' O O2 0 70.172 40.431 8.548 +AV2 "C5'" C5' C CH2 0 71.007 41.518 8.045 +AV2 "C4'" C4' C CH1 0 71.692 41.096 6.770 +AV2 "O4'" O4' O O2 0 72.452 39.890 7.024 +AV2 "C3'" C3' C CH1 0 70.783 40.772 5.551 +AV2 "O3'" O3' O OC -1 71.010 41.652 4.476 +AV2 "C2'" C2' C CH1 0 71.112 39.332 5.205 +AV2 "O2'" O2' O OC -1 71.214 39.119 3.804 +AV2 "C1'" C1' C CH1 0 72.456 39.079 5.874 +AV2 N9 N9 N NR5 0 72.701 37.692 6.276 +AV2 C8 C8 C CR15 0 72.057 36.971 7.252 +AV2 N7 N7 N NRD5 0 72.502 35.745 7.384 +AV2 C5 C5 C CR56 0 73.511 35.651 6.435 +AV2 C6 C6 C CR6 0 74.373 34.596 6.081 +AV2 N6 N6 N NH2 0 74.353 33.396 6.662 +AV2 N1 N1 N NRD6 0 75.269 34.830 5.091 +AV2 C2 C2 C CR16 0 75.284 36.036 4.512 +AV2 N3 N3 N NRD6 0 74.525 37.097 4.762 +AV2 C4 C4 C CR56 0 73.645 36.842 5.746 +AV2 O1V O1V O O -1 72.650 40.943 2.496 +AV2 O2V O2V O O -1 70.007 40.823 2.149 +AV2 "H5'1" H5'1 H H 0 71.691 41.754 8.723 +AV2 "H5'2" H5'2 H H 0 70.453 42.321 7.871 +AV2 "H4'" H4' H H 0 72.317 41.817 6.511 +AV2 "H3'" H3' H H 0 69.827 40.878 5.735 +AV2 "H2'" H2' H H 0 70.430 38.716 5.547 +AV2 "H1'" H1' H H 0 73.179 39.372 5.271 +AV2 H8 H8 H H 0 71.357 37.326 7.773 +AV2 HN61 HN61 H H 0 74.914 32.768 6.404 +AV2 HN62 HN62 H H 0 73.777 33.230 7.307 +AV2 H2 H2 H H 0 75.927 36.149 3.827 +AV2 HV HV H H 0 69.248 40.729 2.554 loop_ _chem_comp_tree.comp_id @@ -68,107 +68,152 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -AV2 O1B n/a PB START -AV2 PB O1B O3A . -AV2 O3B PB . . -AV2 O2B PB . . -AV2 O3A PB PA . -AV2 PA O3A "O5'" . -AV2 O1A PA . . -AV2 O2A PA . . -AV2 "O5'" PA "C5'" . -AV2 "C5'" "O5'" "C4'" . -AV2 "H5'1" "C5'" . . -AV2 "H5'2" "C5'" . . -AV2 "C4'" "C5'" "O4'" . -AV2 "H4'" "C4'" . . -AV2 "C3'" "C4'" "O3'" . -AV2 "H3'" "C3'" . . -AV2 "O3'" "C3'" . . -AV2 "O4'" "C4'" "C1'" . -AV2 "C1'" "O4'" N9 . -AV2 "H1'" "C1'" . . -AV2 "C2'" "C1'" "O2'" . -AV2 "H2'" "C2'" . . -AV2 "O2'" "C2'" V . -AV2 V "O2'" O1V . -AV2 O2V V HO2V . -AV2 HO2V O2V . . -AV2 O1V V HO1V . -AV2 HO1V O1V . . -AV2 N9 "C1'" C8 . -AV2 C8 N9 N7 . -AV2 H8 C8 . . -AV2 N7 C8 C5 . -AV2 C5 N7 C6 . -AV2 C6 C5 N1 . -AV2 N6 C6 HN62 . -AV2 HN61 N6 . . -AV2 HN62 N6 . . -AV2 N1 C6 C2 . -AV2 C2 N1 N3 . -AV2 H2 C2 . . -AV2 N3 C2 C4 . -AV2 C4 N3 . END -AV2 V "O3'" . ADD -AV2 "C2'" "C3'" . ADD -AV2 N9 C4 . ADD -AV2 C4 C5 . ADD +AV2 O1B n/a PB START +AV2 PB O1B O3A . +AV2 O3B PB . . +AV2 O2B PB . . +AV2 O3A PB PA . +AV2 PA O3A "O5'" . +AV2 O1A PA . . +AV2 O2A PA . . +AV2 "O5'" PA "C5'" . +AV2 "C5'" "O5'" "C4'" . +AV2 "H5'1" "C5'" . . +AV2 "H5'2" "C5'" . . +AV2 "C4'" "C5'" "O4'" . +AV2 "H4'" "C4'" . . +AV2 "C3'" "C4'" "O3'" . +AV2 "H3'" "C3'" . . +AV2 "O3'" "C3'" . . +AV2 "O4'" "C4'" "C1'" . +AV2 "C1'" "O4'" N9 . +AV2 "H1'" "C1'" . . +AV2 "C2'" "C1'" "O2'" . +AV2 "H2'" "C2'" . . +AV2 "O2'" "C2'" V . +AV2 V "O2'" O1V . +AV2 O2V V HO2V . +AV2 HO2V O2V . . +AV2 O1V V HO1V . +AV2 HO1V O1V . . +AV2 N9 "C1'" C8 . +AV2 C8 N9 N7 . +AV2 H8 C8 . . +AV2 N7 C8 C5 . +AV2 C5 N7 C6 . +AV2 C6 C5 N1 . +AV2 N6 C6 HN62 . +AV2 HN61 N6 . . +AV2 HN62 N6 . . +AV2 N1 C6 C2 . +AV2 C2 N1 N3 . +AV2 H2 C2 . . +AV2 N3 C2 C4 . +AV2 C4 N3 . END +AV2 V "O3'" . ADD +AV2 "C2'" "C3'" . ADD +AV2 N9 C4 . ADD +AV2 C4 C5 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AV2 PB P(OP)(O)3 +AV2 O1B O(PO3) +AV2 O2B O(PO3) +AV2 O3B O(PO3) +AV2 PA P(OC)(OP)(O)2 +AV2 O1A O(PO3) +AV2 O2A O(PO3) +AV2 O3A O(PO3)2 +AV2 "O5'" O(CC[5]HH)(PO3) +AV2 "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +AV2 "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<1>,2|H<1>} +AV2 "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<1>} +AV2 "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)(O){1|H<1>,1|N<3>} +AV2 "O3'" O(C[5]C[5]2H) +AV2 "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(H)(O){1|C<4>,1|H<1>,2|C<3>} +AV2 "O2'" O(C[5]C[5]2H) +AV2 "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<1>,2|N<2>,3|H<1>} +AV2 N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<1>,2|C<3>,2|C<4>} +AV2 C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +AV2 N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +AV2 C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +AV2 C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +AV2 N6 N(C[6a]C[5a,6a]N[6a])(H)2 +AV2 N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +AV2 C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +AV2 N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +AV2 C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +AV2 O1V O +AV2 O2V O(H) +AV2 "H5'1" H(CC[5]HO) +AV2 "H5'2" H(CC[5]HO) +AV2 "H4'" H(C[5]C[5]O[5]C) +AV2 "H3'" H(C[5]C[5]2O) +AV2 "H2'" H(C[5]C[5]2O) +AV2 "H1'" H(C[5]N[5a]C[5]O[5]) +AV2 H8 H(C[5a]N[5a]2) +AV2 HN61 H(NC[6a]H) +AV2 HN62 H(NC[6a]H) +AV2 H2 H(C[6a]N[6a]2) +AV2 HV H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AV2 O1V V metal 1.910 0.020 1.910 0.020 -AV2 V "O3'" single 1.994 0.020 1.994 0.020 -AV2 O2V V single 2.105 0.020 2.105 0.020 -AV2 V "O2'" single 1.995 0.020 1.995 0.020 -AV2 "O3'" "C3'" single 1.431 0.020 1.431 0.020 -AV2 HO2V O2V single 0.970 0.012 0.839 0.014 -AV2 "O2'" "C2'" single 1.432 0.020 1.432 0.020 -AV2 "H2'" "C2'" single 1.089 0.010 0.989 0.005 -AV2 "C2'" "C3'" single 1.532 0.020 1.532 0.020 -AV2 "C2'" "C1'" single 1.522 0.020 1.522 0.020 -AV2 "H3'" "C3'" single 1.089 0.010 0.989 0.005 -AV2 "C3'" "C4'" single 1.524 0.020 1.524 0.020 -AV2 "H4'" "C4'" single 1.089 0.010 0.989 0.005 -AV2 "C4'" "C5'" single 1.525 0.020 1.525 0.020 -AV2 "O4'" "C4'" single 1.432 0.020 1.432 0.020 -AV2 "H5'1" "C5'" single 1.089 0.010 0.989 0.005 -AV2 "H5'2" "C5'" single 1.089 0.010 0.989 0.005 -AV2 "C5'" "O5'" single 1.426 0.020 1.426 0.020 -AV2 "O5'" PA single 1.611 0.020 1.611 0.020 -AV2 O1A PA deloc 1.510 0.020 1.510 0.020 -AV2 O2A PA deloc 1.510 0.020 1.510 0.020 -AV2 PA O3A single 1.612 0.020 1.612 0.020 -AV2 O3A PB single 1.612 0.020 1.612 0.020 -AV2 O3B PB deloc 1.511 0.020 1.511 0.020 -AV2 O2B PB deloc 1.509 0.020 1.509 0.020 -AV2 PB O1B deloc 1.510 0.020 1.510 0.020 -AV2 "H1'" "C1'" single 1.089 0.010 0.989 0.005 -AV2 "C1'" "O4'" single 1.432 0.020 1.432 0.020 -AV2 N9 "C1'" single 1.487 0.020 1.487 0.020 -AV2 N9 C4 deloc 1.339 0.020 1.339 0.020 -AV2 C8 N9 deloc 1.349 0.020 1.349 0.020 -AV2 C4 C5 single 1.473 0.020 1.473 0.020 -AV2 C4 N3 aromatic 1.360 0.020 1.360 0.020 -AV2 C5 N7 double 1.342 0.020 1.342 0.020 -AV2 C6 C5 single 1.482 0.020 1.482 0.020 -AV2 N7 C8 aromatic 1.355 0.020 1.355 0.020 -AV2 H8 C8 single 1.082 0.013 0.975 0.010 -AV2 N3 C2 deloc 1.350 0.020 1.350 0.020 -AV2 H2 C2 single 1.082 0.013 0.975 0.010 -AV2 C2 N1 deloc 1.351 0.020 1.351 0.020 -AV2 N1 C6 double 1.355 0.020 1.355 0.020 -AV2 N6 C6 single 1.356 0.020 1.356 0.020 -AV2 HN62 N6 single 1.016 0.010 0.899 0.007 -AV2 HN61 N6 single 1.016 0.010 0.899 0.007 -AV2 HO1V O1V single 0.970 0.012 0.839 0.014 +AV2 "O3'" V SINGLE n 1.63 0.04 1.63 0.04 +AV2 "O2'" V SINGLE n 1.63 0.04 1.63 0.04 +AV2 V O1V SINGLE n 1.63 0.04 1.63 0.04 +AV2 V O2V SINGLE n 1.63 0.04 1.63 0.04 +AV2 PB O1B DOUBLE n 1.516 0.0200 1.516 0.0200 +AV2 PB O2B SINGLE n 1.516 0.0200 1.516 0.0200 +AV2 PB O3B SINGLE n 1.516 0.0200 1.516 0.0200 +AV2 PB O3A SINGLE n 1.620 0.0143 1.620 0.0143 +AV2 PA O1A DOUBLE n 1.485 0.0100 1.485 0.0100 +AV2 PA O2A SINGLE n 1.485 0.0100 1.485 0.0100 +AV2 PA O3A SINGLE n 1.601 0.0120 1.601 0.0120 +AV2 PA "O5'" SINGLE n 1.598 0.0100 1.598 0.0100 +AV2 "O5'" "C5'" SINGLE n 1.445 0.0200 1.445 0.0200 +AV2 "C5'" "C4'" SINGLE n 1.504 0.0100 1.504 0.0100 +AV2 "C4'" "O4'" SINGLE n 1.446 0.0100 1.446 0.0100 +AV2 "C4'" "C3'" SINGLE n 1.532 0.0200 1.532 0.0200 +AV2 "O4'" "C1'" SINGLE n 1.408 0.0100 1.408 0.0100 +AV2 "C3'" "O3'" SINGLE n 1.408 0.0188 1.408 0.0188 +AV2 "C3'" "C2'" SINGLE n 1.513 0.0200 1.513 0.0200 +AV2 "C2'" "O2'" SINGLE n 1.422 0.0198 1.422 0.0198 +AV2 "C2'" "C1'" SINGLE n 1.524 0.0134 1.524 0.0134 +AV2 "C1'" N9 SINGLE n 1.461 0.0109 1.461 0.0109 +AV2 N9 C8 SINGLE y 1.372 0.0100 1.372 0.0100 +AV2 N9 C4 SINGLE y 1.375 0.0100 1.375 0.0100 +AV2 C8 N7 DOUBLE y 1.311 0.0100 1.311 0.0100 +AV2 N7 C5 SINGLE y 1.388 0.0100 1.388 0.0100 +AV2 C5 C6 SINGLE y 1.407 0.0100 1.407 0.0100 +AV2 C5 C4 DOUBLE y 1.382 0.0100 1.382 0.0100 +AV2 C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +AV2 C6 N1 DOUBLE y 1.355 0.0106 1.355 0.0106 +AV2 N1 C2 SINGLE y 1.338 0.0100 1.338 0.0100 +AV2 C2 N3 DOUBLE y 1.329 0.0100 1.329 0.0100 +AV2 N3 C4 SINGLE y 1.344 0.0100 1.344 0.0100 +AV2 "C5'" "H5'1" SINGLE n 1.092 0.0100 0.991 0.0200 +AV2 "C5'" "H5'2" SINGLE n 1.092 0.0100 0.991 0.0200 +AV2 "C4'" "H4'" SINGLE n 1.092 0.0100 0.988 0.0185 +AV2 "C3'" "H3'" SINGLE n 1.092 0.0100 0.978 0.0200 +AV2 "C2'" "H2'" SINGLE n 1.092 0.0100 0.980 0.0173 +AV2 "C1'" "H1'" SINGLE n 1.092 0.0100 0.985 0.0107 +AV2 C8 H8 SINGLE n 1.085 0.0150 0.942 0.0168 +AV2 N6 HN61 SINGLE n 1.013 0.0120 0.880 0.0200 +AV2 N6 HN62 SINGLE n 1.013 0.0120 0.880 0.0200 +AV2 C2 H2 SINGLE n 1.085 0.0150 0.946 0.0200 +AV2 O2V HV SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -177,85 +222,84 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AV2 O1B PB O3B 114.382 3.000 -AV2 O1B PB O2B 114.172 3.000 -AV2 O1B PB O3A 104.065 3.000 -AV2 O3B PB O2B 114.163 3.000 -AV2 O3B PB O3A 104.525 3.000 -AV2 O2B PB O3A 103.814 3.000 -AV2 PB O3A PA 121.091 3.000 -AV2 O3A PA O1A 108.047 3.000 -AV2 O3A PA O2A 108.359 3.000 -AV2 O3A PA "O5'" 103.309 3.000 -AV2 O1A PA O2A 119.780 3.000 -AV2 O1A PA "O5'" 108.044 3.000 -AV2 O2A PA "O5'" 108.083 3.000 -AV2 PA "O5'" "C5'" 119.617 3.000 -AV2 "O5'" "C5'" "H5'1" 109.421 3.000 -AV2 "O5'" "C5'" "H5'2" 109.583 3.000 -AV2 "O5'" "C5'" "C4'" 110.828 3.000 -AV2 "H5'1" "C5'" "H5'2" 107.915 3.000 -AV2 "H5'1" "C5'" "C4'" 109.453 3.000 -AV2 "H5'2" "C5'" "C4'" 109.588 3.000 -AV2 "C5'" "C4'" "H4'" 108.407 3.000 -AV2 "C5'" "C4'" "C3'" 111.482 3.000 -AV2 "C5'" "C4'" "O4'" 111.872 3.000 -AV2 "H4'" "C4'" "C3'" 108.621 3.000 -AV2 "H4'" "C4'" "O4'" 109.547 3.000 -AV2 "C3'" "C4'" "O4'" 106.854 3.000 -AV2 "C4'" "C3'" "H3'" 109.253 3.000 -AV2 "C4'" "C3'" "O3'" 110.772 3.000 -AV2 "C4'" "C3'" "C2'" 105.308 3.000 -AV2 "H3'" "C3'" "O3'" 110.030 3.000 -AV2 "H3'" "C3'" "C2'" 108.768 3.000 -AV2 "O3'" "C3'" "C2'" 112.564 3.000 -AV2 "C3'" "O3'" V 114.346 3.000 -AV2 "C4'" "O4'" "C1'" 110.082 3.000 -AV2 "O4'" "C1'" "H1'" 109.955 3.000 -AV2 "O4'" "C1'" "C2'" 105.891 3.000 -AV2 "O4'" "C1'" N9 110.853 3.000 -AV2 "H1'" "C1'" "C2'" 108.812 3.000 -AV2 "H1'" "C1'" N9 110.005 3.000 -AV2 "C2'" "C1'" N9 111.231 3.000 -AV2 "C1'" "C2'" "H2'" 108.412 3.000 -AV2 "C1'" "C2'" "O2'" 111.874 3.000 -AV2 "C1'" "C2'" "C3'" 105.575 3.000 -AV2 "H2'" "C2'" "O2'" 109.195 3.000 -AV2 "H2'" "C2'" "C3'" 108.097 3.000 -AV2 "O2'" "C2'" "C3'" 113.485 3.000 -AV2 "C2'" "O2'" V 114.299 3.000 -AV2 "O2'" V O2V 114.117 3.000 -AV2 "O2'" V O1V 113.540 3.000 -AV2 "O2'" V "O3'" 83.521 3.000 -AV2 O2V V O1V 114.792 3.000 -AV2 O2V V "O3'" 113.749 3.000 -AV2 O1V V "O3'" 113.387 3.000 -AV2 V O2V HO2V 119.909 3.000 -AV2 V O1V HO1V 120.000 3.000 -AV2 "C1'" N9 C8 124.704 3.000 -AV2 "C1'" N9 C4 126.712 3.000 -AV2 C8 N9 C4 108.581 3.000 -AV2 N9 C8 H8 124.666 3.000 -AV2 N9 C8 N7 110.994 3.000 -AV2 H8 C8 N7 124.340 3.000 -AV2 C8 N7 C5 107.682 3.000 -AV2 N7 C5 C6 135.644 3.000 -AV2 N7 C5 C4 106.780 3.000 -AV2 C6 C5 C4 117.576 3.000 -AV2 C5 C6 N6 120.506 3.000 -AV2 C5 C6 N1 117.648 3.000 -AV2 N6 C6 N1 121.844 3.000 -AV2 C6 N6 HN61 120.216 3.000 -AV2 C6 N6 HN62 119.890 3.000 -AV2 HN61 N6 HN62 119.893 3.000 -AV2 C6 N1 C2 122.047 3.000 -AV2 N1 C2 H2 118.496 3.000 -AV2 N1 C2 N3 123.038 3.000 -AV2 H2 C2 N3 118.466 3.000 -AV2 C2 N3 C4 121.346 3.000 -AV2 N3 C4 N9 135.693 3.000 -AV2 N3 C4 C5 118.343 3.000 -AV2 N9 C4 C5 105.962 3.000 +AV2 V "O3'" "C3'" 109.47 5.0 +AV2 V "O2'" "C2'" 109.47 5.0 +AV2 V O2V HV 109.47 5.0 +AV2 O1B PB O2B 112.609 3.00 +AV2 O1B PB O3B 112.609 3.00 +AV2 O1B PB O3A 106.004 3.00 +AV2 O2B PB O3B 112.609 3.00 +AV2 O2B PB O3A 106.004 3.00 +AV2 O3B PB O3A 106.004 3.00 +AV2 O1A PA O2A 118.805 3.00 +AV2 O1A PA O3A 109.053 3.00 +AV2 O1A PA "O5'" 109.340 2.31 +AV2 O2A PA O3A 109.053 3.00 +AV2 O2A PA "O5'" 109.340 2.31 +AV2 O3A PA "O5'" 100.137 3.00 +AV2 PB O3A PA 132.613 3.00 +AV2 PA "O5'" "C5'" 116.362 1.50 +AV2 "O5'" "C5'" "C4'" 109.454 1.61 +AV2 "O5'" "C5'" "H5'1" 109.882 1.50 +AV2 "O5'" "C5'" "H5'2" 109.882 1.50 +AV2 "C4'" "C5'" "H5'1" 109.589 1.50 +AV2 "C4'" "C5'" "H5'2" 109.589 1.50 +AV2 "H5'1" "C5'" "H5'2" 108.471 1.50 +AV2 "C5'" "C4'" "O4'" 109.154 1.50 +AV2 "C5'" "C4'" "C3'" 114.720 3.00 +AV2 "C5'" "C4'" "H4'" 108.351 1.59 +AV2 "O4'" "C4'" "C3'" 103.894 3.00 +AV2 "O4'" "C4'" "H4'" 109.120 1.50 +AV2 "C3'" "C4'" "H4'" 108.724 1.50 +AV2 "C4'" "O4'" "C1'" 109.502 2.85 +AV2 "C4'" "C3'" "O3'" 111.404 2.24 +AV2 "C4'" "C3'" "C2'" 103.037 1.50 +AV2 "C4'" "C3'" "H3'" 112.803 3.00 +AV2 "O3'" "C3'" "C2'" 114.793 3.00 +AV2 "O3'" "C3'" "H3'" 104.869 3.00 +AV2 "C2'" "C3'" "H3'" 112.221 3.00 +AV2 "C3'" "C2'" "O2'" 114.793 3.00 +AV2 "C3'" "C2'" "C1'" 103.028 3.00 +AV2 "C3'" "C2'" "H2'" 112.221 3.00 +AV2 "O2'" "C2'" "C1'" 110.739 3.00 +AV2 "O2'" "C2'" "H2'" 108.146 3.00 +AV2 "C1'" "C2'" "H2'" 111.026 1.50 +AV2 "O4'" "C1'" "C2'" 106.024 1.54 +AV2 "O4'" "C1'" N9 108.577 1.50 +AV2 "O4'" "C1'" "H1'" 109.833 2.53 +AV2 "C2'" "C1'" N9 114.528 1.84 +AV2 "C2'" "C1'" "H1'" 109.650 2.07 +AV2 N9 "C1'" "H1'" 109.411 1.50 +AV2 "C1'" N9 C8 127.072 3.00 +AV2 "C1'" N9 C4 126.969 2.94 +AV2 C8 N9 C4 105.958 1.50 +AV2 N9 C8 N7 113.692 1.50 +AV2 N9 C8 H8 122.949 1.50 +AV2 N7 C8 H8 123.359 1.50 +AV2 C8 N7 C5 103.906 1.50 +AV2 N7 C5 C6 131.998 1.50 +AV2 N7 C5 C4 110.646 1.50 +AV2 C6 C5 C4 117.356 1.50 +AV2 C5 C6 N6 123.773 1.50 +AV2 C5 C6 N1 117.375 1.50 +AV2 N6 C6 N1 118.852 1.50 +AV2 C6 N6 HN61 119.818 3.00 +AV2 C6 N6 HN62 119.818 3.00 +AV2 HN61 N6 HN62 120.363 3.00 +AV2 C6 N1 C2 118.603 1.50 +AV2 N1 C2 N3 129.210 1.50 +AV2 N1 C2 H2 115.363 1.50 +AV2 N3 C2 H2 115.427 1.50 +AV2 C2 N3 C4 111.101 1.50 +AV2 N9 C4 C5 105.797 1.50 +AV2 N9 C4 N3 127.848 1.50 +AV2 C5 C4 N3 126.355 1.50 +AV2 O2V V "O3'" 109.44 2.65 +AV2 O2V V "O2'" 109.44 2.65 +AV2 O2V V O1V 109.44 2.65 +AV2 "O3'" V "O2'" 109.44 2.65 +AV2 "O3'" V O1V 109.44 2.65 +AV2 "O2'" V O1V 109.44 2.65 loop_ _chem_comp_tor.comp_id @@ -267,34 +311,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -AV2 var_1 O1B PB O3A PA 76.907 20.000 3 -AV2 var_2 PB O3A PA "O5'" -163.857 20.000 3 -AV2 var_3 O3A PA "O5'" "C5'" 170.374 20.000 3 -AV2 var_4 PA "O5'" "C5'" "C4'" 166.766 20.000 3 -AV2 var_5 "O5'" "C5'" "C4'" "O4'" 72.102 20.000 3 -AV2 var_6 "C5'" "C4'" "C3'" "O3'" 105.818 20.000 3 -AV2 var_7 "C4'" "C3'" "O3'" V 131.710 20.000 3 -AV2 var_8 "C5'" "C4'" "O4'" "C1'" 145.088 20.000 3 -AV2 var_9 "C4'" "O4'" "C1'" N9 -147.107 20.000 3 -AV2 var_10 "O4'" "C1'" "C2'" "O2'" 142.849 20.000 3 -AV2 var_11 "C1'" "C2'" "C3'" "C4'" -5.605 20.000 3 -AV2 var_12 "C1'" "C2'" "O2'" V -121.541 20.000 3 -AV2 var_13 "C2'" "O2'" V O1V -104.887 20.000 3 -AV2 var_14 "O2'" V "O3'" "C3'" -12.361 20.000 3 -AV2 var_15 "O2'" V O2V HO2V -47.145 20.000 3 -AV2 var_16 "O2'" V O1V HO1V 180.000 20.000 3 -AV2 var_17 "O4'" "C1'" N9 C8 23.746 20.000 3 -AV2 CONST_1 "C1'" N9 C4 N3 0.859 0.000 0 -AV2 CONST_2 "C1'" N9 C8 N7 179.826 0.000 0 -AV2 CONST_3 N9 C8 N7 C5 -0.336 0.000 0 -AV2 CONST_4 C8 N7 C5 C6 179.755 0.000 0 -AV2 CONST_5 N7 C5 C6 N1 -179.888 0.000 0 -AV2 CONST_6 C5 C6 N6 HN62 -0.385 0.000 0 -AV2 CONST_7 C5 C6 N1 C2 0.225 0.000 0 -AV2 CONST_8 C6 N1 C2 N3 0.099 0.000 0 -AV2 CONST_9 N1 C2 N3 C4 -0.408 0.000 0 -AV2 CONST_10 C2 N3 C4 N9 179.704 0.000 0 -AV2 CONST_11 N3 C4 C5 N7 179.708 0.000 0 +AV2 sp3_sp3_1 PA O3A PB O1B 60.000 10.0 3 +AV2 sp3_sp3_2 "C5'" "C4'" "O4'" "C1'" -60.000 10.0 3 +AV2 sp3_sp3_3 "O3'" "C3'" "C4'" "C5'" 180.000 10.0 3 +AV2 sp3_sp3_4 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +AV2 sp3_sp3_5 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +AV2 sp3_sp3_6 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 +AV2 sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 20.0 6 +AV2 const_0 N7 C8 N9 "C1'" 180.000 0.0 1 +AV2 const_1 C5 C4 N9 "C1'" 180.000 0.0 1 +AV2 const_2 N9 C8 N7 C5 0.000 0.0 1 +AV2 const_3 C6 C5 N7 C8 180.000 0.0 1 +AV2 const_4 N7 C5 C6 N6 0.000 0.0 1 +AV2 const_5 N9 C4 C5 N7 0.000 0.0 1 +AV2 sp2_sp2_1 C5 C6 N6 HN61 180.000 5.0 2 +AV2 const_6 N6 C6 N1 C2 180.000 0.0 1 +AV2 const_7 N3 C2 N1 C6 0.000 0.0 1 +AV2 const_8 N1 C2 N3 C4 0.000 0.0 1 +AV2 const_9 N9 C4 N3 C2 180.000 0.0 1 +AV2 sp3_sp3_7 PB O3A PA O1A 60.000 10.0 3 +AV2 sp3_sp3_8 "C5'" "O5'" PA O1A 60.000 10.0 3 +AV2 sp3_sp3_9 "C4'" "C5'" "O5'" PA 180.000 10.0 3 +AV2 sp3_sp3_10 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -304,32 +342,71 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -AV2 chir_01 "C2'" "O2'" "C3'" "C1'" positiv -AV2 chir_02 "C3'" "O3'" "C2'" "C4'" negativ -AV2 chir_03 "C4'" "C3'" "C5'" "O4'" negativ -AV2 chir_04 "C1'" "C2'" "O4'" N9 negativ +AV2 chir_1 PB O3A O2B O3B both +AV2 chir_2 PA O3A "O5'" O2A both +AV2 chir_3 "C4'" "O4'" "C3'" "C5'" negative +AV2 chir_4 "C3'" "O3'" "C4'" "C2'" positive +AV2 chir_5 "C2'" "O2'" "C1'" "C3'" negative +AV2 chir_6 "C1'" "O4'" N9 "C2'" negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -AV2 plan-1 N9 0.020 AV2 plan-1 "C1'" 0.020 -AV2 plan-1 C4 0.020 -AV2 plan-1 C8 0.020 -AV2 plan-1 N7 0.020 -AV2 plan-1 C5 0.020 -AV2 plan-1 N3 0.020 -AV2 plan-1 C2 0.020 -AV2 plan-1 N1 0.020 -AV2 plan-1 C6 0.020 -AV2 plan-1 H8 0.020 -AV2 plan-1 H2 0.020 -AV2 plan-1 N6 0.020 -AV2 plan-1 HN61 0.020 -AV2 plan-1 HN62 0.020 -AV2 plan-2 N6 0.020 -AV2 plan-2 C6 0.020 -AV2 plan-2 HN62 0.020 -AV2 plan-2 HN61 0.020 +AV2 plan-1 C4 0.020 +AV2 plan-1 C5 0.020 +AV2 plan-1 C6 0.020 +AV2 plan-1 C8 0.020 +AV2 plan-1 H8 0.020 +AV2 plan-1 N3 0.020 +AV2 plan-1 N7 0.020 +AV2 plan-1 N9 0.020 +AV2 plan-2 C2 0.020 +AV2 plan-2 C4 0.020 +AV2 plan-2 C5 0.020 +AV2 plan-2 C6 0.020 +AV2 plan-2 H2 0.020 +AV2 plan-2 N1 0.020 +AV2 plan-2 N3 0.020 +AV2 plan-2 N6 0.020 +AV2 plan-2 N7 0.020 +AV2 plan-2 N9 0.020 +AV2 plan-3 C6 0.020 +AV2 plan-3 HN61 0.020 +AV2 plan-3 HN62 0.020 +AV2 plan-3 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +AV2 ring-1 C4' NO +AV2 ring-1 O4' NO +AV2 ring-1 C3' NO +AV2 ring-1 C2' NO +AV2 ring-1 C1' NO +AV2 ring-2 N9 YES +AV2 ring-2 C8 YES +AV2 ring-2 N7 YES +AV2 ring-2 C5 YES +AV2 ring-2 C4 YES +AV2 ring-3 C5 YES +AV2 ring-3 C6 YES +AV2 ring-3 N1 YES +AV2 ring-3 C2 YES +AV2 ring-3 N3 YES +AV2 ring-3 C4 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AV2 acedrg 311 'dictionary generator' +AV2 'acedrg_database' 12 'data source' +AV2 rdkit 2019.09.1 'Chemoinformatics tool' +AV2 servalcat 0.4.93 'optimization tool' +AV2 metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/AVC.cif b/a/AVC.cif index d533a25be..89da0d3a5 100644 --- a/a/AVC.cif +++ b/a/AVC.cif @@ -7,55 +7,56 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -AVC AVC 'ADENOSINE-5'-MONOPHOSPHATE-2',3'-VAN' NON-POLYMER 37 26 . +AVC AVC "ADENOSINE-5'-MONOPHOSPHATE-2',3'-VANADATE" NON-POLYMER 36 25 . data_comp_AVC loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AVC OP3 O OP -0.666 -4.538 2.933 0.955 -AVC P P P 0.000 -4.802 1.911 -0.129 -AVC OP1 O OP -0.666 -5.825 0.910 0.361 -AVC OP2 O OP -0.666 -5.330 2.609 -1.363 -AVC "O5'" O O2 0.000 -3.432 1.145 -0.490 -AVC "C5'" C CH2 0.000 -2.742 0.306 0.438 -AVC "H5'" H H 0.000 -3.396 -0.514 0.743 -AVC "H5''" H H 0.000 -2.460 0.890 1.316 -AVC "C4'" C CH1 0.000 -1.485 -0.261 -0.225 -AVC "H4'" H H 0.000 -1.742 -0.805 -1.145 -AVC "C3'" C CH1 0.000 -0.717 -1.177 0.755 -AVC "H3'" H H 0.000 -0.728 -0.719 1.754 -AVC "C2'" C CH1 0.000 0.718 -1.135 0.203 -AVC "H2'" H H 0.000 1.456 -1.116 1.017 -AVC "C1'" C CH1 0.000 0.759 0.175 -0.618 -AVC "H1'" H H 0.000 0.973 -0.050 -1.672 -AVC "O4'" O O2 0.000 -0.534 0.792 -0.502 -AVC N9 N NR5 0.000 1.787 1.069 -0.079 -AVC C4 C CR56 0.000 3.122 1.055 -0.398 -AVC C5 C CR56 0.000 3.710 2.085 0.356 -AVC N7 N NRD5 0.000 2.724 2.657 1.088 -AVC C8 C CR15 0.000 1.595 2.062 0.834 -AVC H8 H H 0.000 0.643 2.318 1.282 -AVC N3 N NRD6 0.000 3.885 0.336 -1.214 -AVC C2 C CR16 0.000 5.175 0.573 -1.310 -AVC H2 H H 0.000 5.768 -0.036 -1.981 -AVC N1 N NRD6 0.000 5.774 1.526 -0.618 -AVC C6 C CR6 0.000 5.092 2.301 0.219 -AVC N6 N NH2 0.000 5.727 3.297 0.940 -AVC H62 H H 0.000 6.726 3.451 0.838 -AVC H61 H H 0.000 5.202 3.886 1.579 -AVC "O2'" O O2 0.000 0.993 -2.221 -0.732 -AVC V V V 0.000 -0.029 -3.565 0.082 -AVC O1V O O 0.000 -0.635 -4.567 -0.984 -AVC O2V O OH1 0.000 0.927 -4.456 1.378 -AVC HV H H 0.000 1.608 -5.030 1.082 -AVC "O3'" O O2 0.000 -1.346 -2.465 0.827 +AVC V V V V 5.00 -0.156 -3.801 -0.014 +AVC OP3 OP3 O OP -1 -4.557 2.950 0.847 +AVC P P P P 0 -4.746 1.966 -0.298 +AVC OP1 OP1 O O 0 -5.716 0.845 0.044 +AVC OP2 OP2 O OP -1 -5.106 2.659 -1.603 +AVC "O5'" O5' O O2 0 -3.304 1.271 -0.560 +AVC "C5'" C5' C CH2 0 -2.631 0.506 0.465 +AVC "C4'" C4' C CH1 0 -1.479 -0.246 -0.146 +AVC "O4'" O4' O O2 0 -0.468 0.697 -0.572 +AVC "C3'" C3' C CH1 0 -0.704 -1.205 0.773 +AVC "O3'" O3' O OC -1 -1.312 -2.474 0.812 +AVC "C2'" C2' C CH1 0 0.690 -1.211 0.183 +AVC "O2'" O2' O OC -1 0.918 -2.332 -0.662 +AVC "C1'" C1' C CH1 0 0.807 0.096 -0.600 +AVC O1V O1V O O -1 -0.980 -4.277 -1.313 +AVC O2V O2V O O -1 1.457 -4.859 -0.076 +AVC N9 N9 N NR5 0 1.792 1.032 -0.056 +AVC C8 C8 C CR15 0 1.612 2.027 0.874 +AVC N7 N7 N NRD5 0 2.706 2.693 1.153 +AVC C5 C5 C CR56 0 3.674 2.095 0.359 +AVC C6 C6 C CR6 0 5.050 2.349 0.201 +AVC N6 N6 N NH2 0 5.707 3.304 0.860 +AVC N1 N1 N NRD6 0 5.730 1.568 -0.673 +AVC C2 C2 C CR16 0 5.065 0.611 -1.330 +AVC N3 N3 N NRD6 0 3.779 0.284 -1.262 +AVC C4 C4 C CR56 0 3.126 1.071 -0.390 +AVC "H5'" H5' H H 0 -3.268 -0.134 0.877 +AVC "H5''" H5'' H H 0 -2.295 1.113 1.172 +AVC "H4'" H4' H H 0 -1.815 -0.749 -0.931 +AVC "H3'" H3' H H 0 -0.688 -0.919 1.710 +AVC "H2'" H2' H H 0 1.365 -1.254 0.892 +AVC "H1'" H1' H H 0 1.039 -0.105 -1.536 +AVC HV HV H H 0 1.251 -5.694 -0.174 +AVC H8 H8 H H 0 0.778 2.214 1.270 +AVC H61 H61 H H 0 6.570 3.423 0.726 +AVC H62 H62 H H 0 5.278 3.818 1.432 +AVC H2 H2 H H 0 5.585 0.094 -1.929 loop_ _chem_comp_tree.comp_id @@ -63,97 +64,139 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -AVC OP3 n/a P START -AVC P OP3 "O5'" . -AVC OP1 P . . -AVC OP2 P . . -AVC "O5'" P "C5'" . -AVC "C5'" "O5'" "C4'" . -AVC "H5'" "C5'" . . -AVC "H5''" "C5'" . . -AVC "C4'" "C5'" "C3'" . -AVC "H4'" "C4'" . . -AVC "C3'" "C4'" "C2'" . -AVC "H3'" "C3'" . . -AVC "C2'" "C3'" "O2'" . -AVC "H2'" "C2'" . . -AVC "C1'" "C2'" N9 . -AVC "H1'" "C1'" . . -AVC "O4'" "C1'" . . -AVC N9 "C1'" C4 . -AVC C4 N9 N3 . -AVC C5 C4 N7 . -AVC N7 C5 C8 . -AVC C8 N7 H8 . -AVC H8 C8 . . -AVC N3 C4 C2 . -AVC C2 N3 N1 . -AVC H2 C2 . . -AVC N1 C2 C6 . -AVC C6 N1 N6 . -AVC N6 C6 H61 . -AVC H62 N6 . . -AVC H61 N6 . . -AVC "O2'" "C2'" V . -AVC V "O2'" "O3'" . -AVC O1V V . . -AVC O2V V HV . -AVC HV O2V . . -AVC "O3'" V . END -AVC "C4'" "O4'" . ADD -AVC "C3'" "O3'" . ADD -AVC N9 C8 . ADD -AVC C5 C6 . ADD +AVC OP3 n/a P START +AVC P OP3 "O5'" . +AVC OP1 P . . +AVC OP2 P . . +AVC "O5'" P "C5'" . +AVC "C5'" "O5'" "C4'" . +AVC "H5'" "C5'" . . +AVC "H5''" "C5'" . . +AVC "C4'" "C5'" "C3'" . +AVC "H4'" "C4'" . . +AVC "C3'" "C4'" "C2'" . +AVC "H3'" "C3'" . . +AVC "C2'" "C3'" "O2'" . +AVC "H2'" "C2'" . . +AVC "C1'" "C2'" N9 . +AVC "H1'" "C1'" . . +AVC "O4'" "C1'" . . +AVC N9 "C1'" C4 . +AVC C4 N9 N3 . +AVC C5 C4 N7 . +AVC N7 C5 C8 . +AVC C8 N7 H8 . +AVC H8 C8 . . +AVC N3 C4 C2 . +AVC C2 N3 N1 . +AVC H2 C2 . . +AVC N1 C2 C6 . +AVC C6 N1 N6 . +AVC N6 C6 H61 . +AVC H62 N6 . . +AVC H61 N6 . . +AVC "O2'" "C2'" V . +AVC V "O2'" "O3'" . +AVC O1V V . . +AVC O2V V HV . +AVC HV O2V . . +AVC "O3'" V . END +AVC "C4'" "O4'" . ADD +AVC "C3'" "O3'" . ADD +AVC N9 C8 . ADD +AVC C5 C6 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AVC OP3 O(PO3) +AVC P P(OC)(O)3 +AVC OP1 O(PO3) +AVC OP2 O(PO3) +AVC "O5'" O(CC[5]HH)(PO3) +AVC "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +AVC "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<1>,2|H<1>} +AVC "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<1>} +AVC "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)(O){1|H<1>,1|N<3>} +AVC "O3'" O(C[5]C[5]2H) +AVC "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(H)(O){1|C<4>,1|H<1>,2|C<3>} +AVC "O2'" O(C[5]C[5]2H) +AVC "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<1>,2|N<2>,3|H<1>} +AVC O1V O +AVC O2V O(H) +AVC N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<1>,2|C<3>,2|C<4>} +AVC C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +AVC N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +AVC C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +AVC C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +AVC N6 N(C[6a]C[5a,6a]N[6a])(H)2 +AVC N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +AVC C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +AVC N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +AVC C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +AVC "H5'" H(CC[5]HO) +AVC "H5''" H(CC[5]HO) +AVC "H4'" H(C[5]C[5]O[5]C) +AVC "H3'" H(C[5]C[5]2O) +AVC "H2'" H(C[5]C[5]2O) +AVC "H1'" H(C[5]N[5a]C[5]O[5]) +AVC HV H(O) +AVC H8 H(C[5a]N[5a]2) +AVC H61 H(NC[6a]H) +AVC H62 H(NC[6a]H) +AVC H2 H(C[6a]N[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AVC P OP3 deloc 1.510 0.020 1.510 0.020 -AVC OP1 P deloc 1.510 0.020 1.510 0.020 -AVC OP2 P deloc 1.510 0.020 1.510 0.020 -AVC "O5'" P single 1.610 0.020 1.610 0.020 -AVC "C5'" "O5'" single 1.426 0.020 1.426 0.020 -AVC "C4'" "C5'" single 1.524 0.020 1.524 0.020 -AVC "H5'" "C5'" single 1.089 0.010 0.989 0.005 -AVC "H5''" "C5'" single 1.089 0.010 0.989 0.005 -AVC "C4'" "O4'" single 1.426 0.020 1.426 0.020 -AVC "C3'" "C4'" single 1.524 0.020 1.524 0.020 -AVC "H4'" "C4'" single 1.089 0.010 0.989 0.005 -AVC "O4'" "C1'" single 1.426 0.020 1.426 0.020 -AVC "C3'" "O3'" single 1.426 0.020 1.426 0.020 -AVC "C2'" "C3'" single 1.524 0.020 1.524 0.020 -AVC "H3'" "C3'" single 1.089 0.010 0.989 0.005 -AVC "O3'" V single 2.004 0.020 2.004 0.020 -AVC "O2'" "C2'" single 1.426 0.020 1.426 0.020 -AVC "C1'" "C2'" single 1.524 0.020 1.524 0.020 -AVC "H2'" "C2'" single 1.089 0.010 0.989 0.005 -AVC V "O2'" single 2.004 0.020 2.004 0.020 -AVC N9 "C1'" single 1.485 0.020 1.485 0.020 -AVC "H1'" "C1'" single 1.089 0.010 0.989 0.005 -AVC O1V V double 1.910 0.020 1.910 0.020 -AVC O2V V single 2.105 0.020 2.105 0.020 -AVC HV O2V single 0.970 0.012 0.839 0.014 -AVC N9 C8 single 1.337 0.020 1.337 0.020 -AVC C4 N9 single 1.337 0.020 1.337 0.020 -AVC C8 N7 double 1.350 0.020 1.350 0.020 -AVC H8 C8 single 1.082 0.013 0.975 0.010 -AVC N7 C5 single 1.350 0.020 1.350 0.020 -AVC C5 C6 single 1.490 0.020 1.490 0.020 -AVC C5 C4 double 1.490 0.020 1.490 0.020 -AVC N6 C6 single 1.355 0.020 1.355 0.020 -AVC C6 N1 double 1.350 0.020 1.350 0.020 -AVC H61 N6 single 1.016 0.010 0.899 0.007 -AVC H62 N6 single 1.016 0.010 0.899 0.007 -AVC N1 C2 single 1.337 0.020 1.337 0.020 -AVC C2 N3 double 1.337 0.020 1.337 0.020 -AVC H2 C2 single 1.082 0.013 0.975 0.010 -AVC N3 C4 single 1.355 0.020 1.355 0.020 +AVC "O3'" V SINGLE n 1.93 0.06 1.93 0.06 +AVC "O2'" V SINGLE n 1.93 0.06 1.93 0.06 +AVC V O1V SINGLE n 1.61 0.03 1.61 0.03 +AVC V O2V SINGLE n 1.93 0.06 1.93 0.06 +AVC OP3 P SINGLE n 1.521 0.0200 1.521 0.0200 +AVC P OP1 DOUBLE n 1.521 0.0200 1.521 0.0200 +AVC P OP2 SINGLE n 1.521 0.0200 1.521 0.0200 +AVC P "O5'" SINGLE n 1.621 0.0100 1.621 0.0100 +AVC "O5'" "C5'" SINGLE n 1.444 0.0118 1.444 0.0118 +AVC "C5'" "C4'" SINGLE n 1.504 0.0100 1.504 0.0100 +AVC "C4'" "O4'" SINGLE n 1.446 0.0100 1.446 0.0100 +AVC "C4'" "C3'" SINGLE n 1.532 0.0200 1.532 0.0200 +AVC "O4'" "C1'" SINGLE n 1.408 0.0100 1.408 0.0100 +AVC "C3'" "O3'" SINGLE n 1.408 0.0188 1.408 0.0188 +AVC "C3'" "C2'" SINGLE n 1.513 0.0200 1.513 0.0200 +AVC "C2'" "O2'" SINGLE n 1.422 0.0198 1.422 0.0198 +AVC "C2'" "C1'" SINGLE n 1.524 0.0134 1.524 0.0134 +AVC "C1'" N9 SINGLE n 1.461 0.0109 1.461 0.0109 +AVC N9 C8 SINGLE y 1.372 0.0100 1.372 0.0100 +AVC N9 C4 SINGLE y 1.375 0.0100 1.375 0.0100 +AVC C8 N7 DOUBLE y 1.311 0.0100 1.311 0.0100 +AVC N7 C5 SINGLE y 1.388 0.0100 1.388 0.0100 +AVC C5 C6 SINGLE y 1.407 0.0100 1.407 0.0100 +AVC C5 C4 DOUBLE y 1.382 0.0100 1.382 0.0100 +AVC C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +AVC C6 N1 DOUBLE y 1.355 0.0106 1.355 0.0106 +AVC N1 C2 SINGLE y 1.338 0.0100 1.338 0.0100 +AVC C2 N3 DOUBLE y 1.329 0.0100 1.329 0.0100 +AVC N3 C4 SINGLE y 1.344 0.0100 1.344 0.0100 +AVC "C5'" "H5'" SINGLE n 1.092 0.0100 0.991 0.0200 +AVC "C5'" "H5''" SINGLE n 1.092 0.0100 0.991 0.0200 +AVC "C4'" "H4'" SINGLE n 1.092 0.0100 0.988 0.0185 +AVC "C3'" "H3'" SINGLE n 1.092 0.0100 0.978 0.0200 +AVC "C2'" "H2'" SINGLE n 1.092 0.0100 0.980 0.0173 +AVC "C1'" "H1'" SINGLE n 1.092 0.0100 0.985 0.0107 +AVC O2V HV SINGLE n 0.972 0.0180 0.866 0.0200 +AVC C8 H8 SINGLE n 1.085 0.0150 0.942 0.0168 +AVC N6 H61 SINGLE n 1.013 0.0120 0.880 0.0200 +AVC N6 H62 SINGLE n 1.013 0.0120 0.880 0.0200 +AVC C2 H2 SINGLE n 1.085 0.0150 0.946 0.0200 loop_ _chem_comp_angle.comp_id @@ -162,77 +205,77 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AVC OP3 P OP1 119.900 3.000 -AVC OP3 P OP2 119.900 3.000 -AVC OP3 P "O5'" 108.200 3.000 -AVC OP1 P OP2 119.900 3.000 -AVC OP1 P "O5'" 108.200 3.000 -AVC OP2 P "O5'" 108.200 3.000 -AVC P "O5'" "C5'" 120.500 3.000 -AVC "O5'" "C5'" "H5'" 109.470 3.000 -AVC "O5'" "C5'" "H5''" 109.470 3.000 -AVC "O5'" "C5'" "C4'" 109.470 3.000 -AVC "H5'" "C5'" "H5''" 107.900 3.000 -AVC "H5'" "C5'" "C4'" 109.470 3.000 -AVC "H5''" "C5'" "C4'" 109.470 3.000 -AVC "C5'" "C4'" "H4'" 108.340 3.000 -AVC "C5'" "C4'" "C3'" 111.000 3.000 -AVC "C5'" "C4'" "O4'" 109.470 3.000 -AVC "H4'" "C4'" "C3'" 108.340 3.000 -AVC "H4'" "C4'" "O4'" 109.470 3.000 -AVC "C3'" "C4'" "O4'" 109.470 3.000 -AVC "C4'" "C3'" "H3'" 108.340 3.000 -AVC "C4'" "C3'" "C2'" 111.000 3.000 -AVC "C4'" "C3'" "O3'" 109.470 3.000 -AVC "H3'" "C3'" "C2'" 108.340 3.000 -AVC "H3'" "C3'" "O3'" 109.470 3.000 -AVC "C2'" "C3'" "O3'" 109.470 3.000 -AVC "C3'" "C2'" "H2'" 108.340 3.000 -AVC "C3'" "C2'" "C1'" 111.000 3.000 -AVC "C3'" "C2'" "O2'" 109.470 3.000 -AVC "H2'" "C2'" "C1'" 108.340 3.000 -AVC "H2'" "C2'" "O2'" 109.470 3.000 -AVC "C1'" "C2'" "O2'" 109.470 3.000 -AVC "C2'" "C1'" "H1'" 108.340 3.000 -AVC "C2'" "C1'" "O4'" 109.470 3.000 -AVC "C2'" "C1'" N9 109.470 3.000 -AVC "H1'" "C1'" "O4'" 109.470 3.000 -AVC "H1'" "C1'" N9 109.470 3.000 -AVC "O4'" "C1'" N9 109.470 3.000 -AVC "C1'" "O4'" "C4'" 111.800 3.000 -AVC "C1'" N9 C4 126.000 3.000 -AVC "C1'" N9 C8 126.000 3.000 -AVC C4 N9 C8 108.000 3.000 -AVC N9 C4 C5 108.000 3.000 -AVC N9 C4 N3 132.000 3.000 -AVC C5 C4 N3 120.000 3.000 -AVC C4 C5 N7 108.000 3.000 -AVC C4 C5 C6 120.000 3.000 -AVC N7 C5 C6 132.000 3.000 -AVC C5 N7 C8 108.000 3.000 -AVC N7 C8 H8 126.000 3.000 -AVC N7 C8 N9 108.000 3.000 -AVC H8 C8 N9 126.000 3.000 -AVC C4 N3 C2 120.000 3.000 -AVC N3 C2 H2 120.000 3.000 -AVC N3 C2 N1 120.000 3.000 -AVC H2 C2 N1 120.000 3.000 -AVC C2 N1 C6 120.000 3.000 -AVC N1 C6 N6 120.000 3.000 -AVC N1 C6 C5 120.000 3.000 -AVC N6 C6 C5 120.000 3.000 -AVC C6 N6 H62 120.000 3.000 -AVC C6 N6 H61 120.000 3.000 -AVC H62 N6 H61 120.000 3.000 -AVC "C2'" "O2'" V 120.000 3.000 -AVC "O2'" V O2V 111.697 3.000 -AVC "O2'" V O1V 111.717 3.000 -AVC "O2'" V "O3'" 97.769 3.000 -AVC O2V V O1V 111.498 3.000 -AVC O2V V "O3'" 111.711 3.000 -AVC O1V V "O3'" 111.762 3.000 -AVC V O2V HV 120.000 3.000 -AVC V "O3'" "C3'" 120.000 3.000 +AVC V "O3'" "C3'" 109.47 5.0 +AVC V "O2'" "C2'" 109.47 5.0 +AVC V O2V HV 109.47 5.0 +AVC OP3 P OP1 112.951 3.00 +AVC OP3 P OP2 112.951 3.00 +AVC OP3 P "O5'" 105.989 3.00 +AVC OP1 P OP2 112.951 3.00 +AVC OP1 P "O5'" 105.989 3.00 +AVC OP2 P "O5'" 105.989 3.00 +AVC P "O5'" "C5'" 120.200 3.00 +AVC "O5'" "C5'" "C4'" 109.454 1.61 +AVC "O5'" "C5'" "H5'" 109.882 1.50 +AVC "O5'" "C5'" "H5''" 109.882 1.50 +AVC "C4'" "C5'" "H5'" 109.589 1.50 +AVC "C4'" "C5'" "H5''" 109.589 1.50 +AVC "H5'" "C5'" "H5''" 108.471 1.50 +AVC "C5'" "C4'" "O4'" 109.154 1.50 +AVC "C5'" "C4'" "C3'" 114.720 3.00 +AVC "C5'" "C4'" "H4'" 108.351 1.59 +AVC "O4'" "C4'" "C3'" 103.894 3.00 +AVC "O4'" "C4'" "H4'" 109.120 1.50 +AVC "C3'" "C4'" "H4'" 108.724 1.50 +AVC "C4'" "O4'" "C1'" 109.502 2.85 +AVC "C4'" "C3'" "O3'" 111.404 2.24 +AVC "C4'" "C3'" "C2'" 103.037 1.50 +AVC "C4'" "C3'" "H3'" 112.803 3.00 +AVC "O3'" "C3'" "C2'" 114.793 3.00 +AVC "O3'" "C3'" "H3'" 104.869 3.00 +AVC "C2'" "C3'" "H3'" 112.221 3.00 +AVC "C3'" "C2'" "O2'" 114.793 3.00 +AVC "C3'" "C2'" "C1'" 103.028 3.00 +AVC "C3'" "C2'" "H2'" 112.221 3.00 +AVC "O2'" "C2'" "C1'" 110.739 3.00 +AVC "O2'" "C2'" "H2'" 108.146 3.00 +AVC "C1'" "C2'" "H2'" 111.026 1.50 +AVC "O4'" "C1'" "C2'" 106.024 1.54 +AVC "O4'" "C1'" N9 108.577 1.50 +AVC "O4'" "C1'" "H1'" 109.833 2.53 +AVC "C2'" "C1'" N9 114.528 1.84 +AVC "C2'" "C1'" "H1'" 109.650 2.07 +AVC N9 "C1'" "H1'" 109.411 1.50 +AVC "C1'" N9 C8 127.072 3.00 +AVC "C1'" N9 C4 126.969 2.94 +AVC C8 N9 C4 105.958 1.50 +AVC N9 C8 N7 113.692 1.50 +AVC N9 C8 H8 122.949 1.50 +AVC N7 C8 H8 123.359 1.50 +AVC C8 N7 C5 103.906 1.50 +AVC N7 C5 C6 131.998 1.50 +AVC N7 C5 C4 110.646 1.50 +AVC C6 C5 C4 117.356 1.50 +AVC C5 C6 N6 123.773 1.50 +AVC C5 C6 N1 117.375 1.50 +AVC N6 C6 N1 118.852 1.50 +AVC C6 N6 H61 119.818 3.00 +AVC C6 N6 H62 119.818 3.00 +AVC H61 N6 H62 120.363 3.00 +AVC C6 N1 C2 118.603 1.50 +AVC N1 C2 N3 129.210 1.50 +AVC N1 C2 H2 115.363 1.50 +AVC N3 C2 H2 115.427 1.50 +AVC C2 N3 C4 111.101 1.50 +AVC N9 C4 C5 105.797 1.50 +AVC N9 C4 N3 127.848 1.50 +AVC C5 C4 N3 126.355 1.50 +AVC O1V V O2V 103.81 3.11 +AVC O1V V "O3'" 103.81 3.11 +AVC O1V V "O2'" 103.81 3.11 +AVC O2V V "O3'" 152.13 5.66 +AVC O2V V "O2'" 86.69 2.95 +AVC "O3'" V "O2'" 86.69 2.95 loop_ _chem_comp_tor.comp_id @@ -244,31 +287,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -AVC var_1 OP3 P "O5'" "C5'" 65.000 20.000 1 -AVC var_2 P "O5'" "C5'" "C4'" -179.990 20.000 1 -AVC var_3 "O5'" "C5'" "C4'" "C3'" -179.882 20.000 3 -AVC var_4 "C5'" "C4'" "O4'" "C1'" 158.017 20.000 1 -AVC var_5 "C5'" "C4'" "C3'" "C2'" -156.069 20.000 3 -AVC var_6 "C4'" "C3'" "O3'" V 114.197 20.000 1 -AVC var_7 "C4'" "C3'" "C2'" "O2'" -92.782 20.000 3 -AVC var_8 "C3'" "C2'" "C1'" N9 120.112 20.000 3 -AVC var_9 "C2'" "C1'" "O4'" "C4'" -25.508 20.000 1 -AVC var_10 "C2'" "C1'" N9 C4 85.433 20.000 1 -AVC CONST_1 "C1'" N9 C8 N7 180.000 0.000 0 -AVC CONST_2 "C1'" N9 C4 N3 0.000 0.000 0 -AVC CONST_3 N9 C4 C5 N7 0.000 0.000 0 -AVC CONST_4 C4 C5 C6 N1 0.000 0.000 0 -AVC CONST_5 C4 C5 N7 C8 0.000 0.000 0 -AVC CONST_6 C5 N7 C8 N9 0.000 0.000 0 -AVC CONST_7 N9 C4 N3 C2 180.000 0.000 0 -AVC CONST_8 C4 N3 C2 N1 0.000 0.000 0 -AVC CONST_9 N3 C2 N1 C6 0.000 0.000 0 -AVC CONST_10 C2 N1 C6 N6 180.000 0.000 0 -AVC CONST_11 N1 C6 N6 H61 -179.930 0.000 0 -AVC var_11 "C3'" "C2'" "O2'" V -35.439 20.000 1 -AVC var_12 "C2'" "O2'" V "O3'" 30.222 20.000 1 -AVC var_13 "O2'" V O2V HV -71.677 20.000 1 -AVC var_14 "O2'" V "O3'" "C3'" -16.463 20.000 1 +AVC sp3_sp3_1 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 +AVC sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 20.0 6 +AVC const_0 N7 C8 N9 "C1'" 180.000 0.0 1 +AVC const_1 C5 C4 N9 "C1'" 180.000 0.0 1 +AVC const_2 N9 C8 N7 C5 0.000 0.0 1 +AVC const_3 C6 C5 N7 C8 180.000 0.0 1 +AVC const_4 N7 C5 C6 N6 0.000 0.0 1 +AVC const_5 N9 C4 C5 N7 0.000 0.0 1 +AVC sp2_sp2_1 C5 C6 N6 H61 180.000 5.0 2 +AVC const_6 N6 C6 N1 C2 180.000 0.0 1 +AVC sp3_sp3_2 "C5'" "O5'" P OP3 -60.000 10.0 3 +AVC const_7 N3 C2 N1 C6 0.000 0.0 1 +AVC const_8 N1 C2 N3 C4 0.000 0.0 1 +AVC const_9 N9 C4 N3 C2 180.000 0.0 1 +AVC sp3_sp3_3 "C4'" "C5'" "O5'" P 180.000 10.0 3 +AVC sp3_sp3_4 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 +AVC sp3_sp3_5 "C5'" "C4'" "O4'" "C1'" -60.000 10.0 3 +AVC sp3_sp3_6 "O3'" "C3'" "C4'" "C5'" 180.000 10.0 3 +AVC sp3_sp3_7 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +AVC sp3_sp3_8 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -278,32 +316,70 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -AVC chir_01 "C4'" "C5'" "O4'" "C3'" negativ -AVC chir_02 "C3'" "C4'" "O3'" "C2'" negativ -AVC chir_03 "C2'" "C3'" "O2'" "C1'" negativ -AVC chir_04 "C1'" "O4'" "C2'" N9 positiv +AVC chir_1 P "O5'" OP3 OP2 both +AVC chir_2 "C4'" "O4'" "C3'" "C5'" negative +AVC chir_3 "C3'" "O3'" "C4'" "C2'" positive +AVC chir_4 "C2'" "O2'" "C1'" "C3'" negative +AVC chir_5 "C1'" "O4'" N9 "C2'" negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -AVC plan-1 N9 0.020 AVC plan-1 "C1'" 0.020 -AVC plan-1 C8 0.020 -AVC plan-1 C4 0.020 -AVC plan-1 N7 0.020 -AVC plan-1 H8 0.020 -AVC plan-1 C5 0.020 -AVC plan-1 C6 0.020 -AVC plan-1 N1 0.020 -AVC plan-1 C2 0.020 -AVC plan-1 N3 0.020 -AVC plan-1 N6 0.020 -AVC plan-1 H2 0.020 -AVC plan-1 H62 0.020 -AVC plan-1 H61 0.020 -AVC plan-2 N6 0.020 -AVC plan-2 C6 0.020 -AVC plan-2 H61 0.020 -AVC plan-2 H62 0.020 +AVC plan-1 C4 0.020 +AVC plan-1 C5 0.020 +AVC plan-1 C6 0.020 +AVC plan-1 C8 0.020 +AVC plan-1 H8 0.020 +AVC plan-1 N3 0.020 +AVC plan-1 N7 0.020 +AVC plan-1 N9 0.020 +AVC plan-2 C2 0.020 +AVC plan-2 C4 0.020 +AVC plan-2 C5 0.020 +AVC plan-2 C6 0.020 +AVC plan-2 H2 0.020 +AVC plan-2 N1 0.020 +AVC plan-2 N3 0.020 +AVC plan-2 N6 0.020 +AVC plan-2 N7 0.020 +AVC plan-2 N9 0.020 +AVC plan-3 C6 0.020 +AVC plan-3 H61 0.020 +AVC plan-3 H62 0.020 +AVC plan-3 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +AVC ring-1 C4' NO +AVC ring-1 O4' NO +AVC ring-1 C3' NO +AVC ring-1 C2' NO +AVC ring-1 C1' NO +AVC ring-2 N9 YES +AVC ring-2 C8 YES +AVC ring-2 N7 YES +AVC ring-2 C5 YES +AVC ring-2 C4 YES +AVC ring-3 C5 YES +AVC ring-3 C6 YES +AVC ring-3 N1 YES +AVC ring-3 C2 YES +AVC ring-3 N3 YES +AVC ring-3 C4 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AVC acedrg 311 'dictionary generator' +AVC 'acedrg_database' 12 'data source' +AVC rdkit 2019.09.1 'Chemoinformatics tool' +AVC servalcat 0.4.93 'optimization tool' +AVC metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/B12.cif b/b/B12.cif index 475aa1a66..a43befbb3 100644 --- a/b/B12.cif +++ b/b/B12.cif @@ -7,197 +7,198 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -B12 B12 COBALAMIN NON-POLYMER 179 90 . +B12 B12 COBALAMIN NON-POLYMER 178 90 . data_comp_B12 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B12 CO CO CO 1.00 -14.275 85.107 50.608 -B12 N21 N NRD5 0 -13.349 86.261 51.773 -B12 N22 N NRD5 0 -14.810 84.044 52.167 -B12 N23 N NR15 -1 -14.773 83.718 49.237 -B12 N24 N NRD5 0 -13.793 86.350 49.240 -B12 C1 C CT 0 -12.145 86.723 51.037 -B12 C20 C CH3 0 -11.416 85.402 50.720 -B12 C2 C CT 0 -11.545 87.719 52.193 -B12 C25 C CH3 0 -10.024 87.917 52.004 -B12 C26 C CH2 0 -12.198 89.159 52.254 -B12 C27 C C 0 -11.726 90.159 53.307 -B12 O28 O O 0 -12.278 90.193 54.413 -B12 N29 N NH2 0 -10.756 91.021 53.001 -B12 C3 C CH1 0 -11.972 86.967 53.521 -B12 C30 C CH2 0 -11.026 85.983 54.280 -B12 C31 C CH2 0 -10.209 86.554 55.450 -B12 C32 C C 0 -8.964 85.752 55.782 -B12 O34 O O 0 -7.854 86.182 55.450 -B12 N33 N NH2 0 -9.105 84.600 56.428 -B12 C4 C CR5 0 -13.252 86.258 53.076 -B12 C5 C C 0 -14.256 85.684 53.843 -B12 C35 C CH3 0 -14.807 86.488 55.015 -B12 C6 C CR5 0 -14.801 84.427 53.496 -B12 C7 C CT 0 -15.443 83.314 54.359 -B12 C36 C CH3 0 -14.729 83.118 55.719 -B12 C37 C CH2 0 -16.966 83.646 54.596 -B12 C38 C C 0 -17.819 82.724 55.457 -B12 O39 O O 0 -18.337 81.725 54.946 -B12 N40 N NH2 0 -18.015 83.023 56.741 -B12 C8 C CH1 0 -15.334 82.081 53.387 -B12 C41 C CH2 0 -14.139 81.085 53.460 -B12 C42 C CH2 0 -12.688 81.543 53.231 -B12 C43 C C 0 -11.659 80.785 54.051 -B12 O44 O O 0 -11.131 81.332 55.025 -B12 N45 N NH2 0 -11.352 79.542 53.695 -B12 C9 C CR5 0 -15.349 82.812 52.054 -B12 C10 C C1 0 -15.894 82.300 50.889 -B12 C11 C CR5 0 -15.539 82.627 49.587 -B12 C12 C CT 0 -15.843 81.840 48.312 -B12 C46 C CH3 0 -17.284 81.275 48.271 -B12 C47 C CH3 0 -14.851 80.652 48.334 -B12 C13 C CH1 0 -15.695 82.931 47.196 -B12 C48 C CH2 0 -14.868 82.639 45.910 -B12 C49 C CH2 0 -15.565 81.751 44.866 -B12 C50 C C 0 -14.639 81.157 43.820 -B12 O51 O O 0 -14.159 81.889 42.946 -B12 N52 N NH2 0 -14.372 79.856 43.861 -B12 C14 C CR5 0 -15.094 84.112 47.957 -B12 C15 C C 0 -14.940 85.481 47.490 -B12 C53 C CH3 0 -16.006 86.066 46.573 -B12 C16 C CR5 0 -13.900 86.290 47.951 -B12 C17 C CT 0 -12.780 87.097 47.260 -B12 C54 C CH3 0 -13.416 88.226 46.398 -B12 C55 C CH2 0 -11.937 86.184 46.317 -B12 C56 C CH2 0 -11.329 84.884 46.885 -B12 C57 C C 0 -10.976 83.796 45.890 -B12 O58 O O 0 -11.713 83.560 44.916 -B12 N59 N NH1 0 -9.868 83.070 46.140 -B12 C18 C CH1 0 -11.932 87.633 48.488 -B12 C60 C CH2 0 -11.351 89.072 48.471 -B12 C61 C C 0 -10.222 89.290 47.468 -B12 O63 O O 0 -9.160 88.666 47.580 -B12 N62 N NH2 0 -10.409 90.178 46.491 -B12 C19 C CH1 0 -12.783 87.302 49.751 -B12 C1P C CH2 0 -9.407 81.920 45.373 -B12 C2P C CH1 0 -10.010 80.613 45.873 -B12 C3P C CH3 0 -9.655 79.388 45.059 -B12 O3 O O2 0 -9.538 80.415 47.235 -B12 O4 O O 0 -11.383 81.738 48.348 -B12 O5 O OP -1 -9.631 80.483 49.708 -B12 P P P 0 -10.497 80.547 48.494 -B12 O2 O O2 0 -11.391 79.220 48.298 -B12 C3R C CH1 0 -11.088 77.982 48.941 -B12 C2R C CH1 0 -11.935 77.757 50.211 -B12 O7R O OH1 0 -12.605 78.939 50.604 -B12 C1R C CH1 0 -12.888 76.617 49.858 -B12 O6R O O2 0 -12.307 75.947 48.737 -B12 C4R C CH1 0 -11.434 76.825 47.995 -B12 C5R C CH2 0 -10.273 76.011 47.462 -B12 O8R O OH1 0 -9.595 75.283 48.474 -B12 N1B N NR5 0 -14.279 76.979 49.559 -B12 C8B C CR56 0 -15.255 77.328 50.487 -B12 C2B C CR15 0 -14.891 77.015 48.344 -B12 N3B N NRD5 0 -16.152 77.368 48.399 -B12 C9B C CR56 0 -16.424 77.576 49.748 -B12 C4B C CR16 0 -17.605 77.961 50.389 -B12 C5B C CR6 0 -17.618 78.100 51.768 -B12 C5M C CH3 0 -18.908 78.518 52.444 -B12 C6B C CR6 0 -16.426 77.851 52.525 -B12 C6M C CH3 0 -16.410 77.997 54.028 -B12 C7B C CR16 0 -15.253 77.467 51.878 -B12 H201 H H 0 -10.566 85.586 50.279 -B12 H202 H H 0 -11.953 84.839 50.134 -B12 H203 H H 0 -11.241 84.906 51.535 -B12 H251 H H 0 -9.653 88.397 52.766 -B12 H252 H H 0 -9.856 88.427 51.191 -B12 H253 H H 0 -9.575 87.057 51.933 -B12 H261 H H 0 -13.176 89.050 52.365 -B12 H262 H H 0 -12.067 89.595 51.376 -B12 H291 H H 0 -10.483 91.613 53.604 -B12 H292 H H 0 -10.369 91.005 52.200 -B12 H3 H H 0 -12.270 87.642 54.169 -B12 H301 H H 0 -10.400 85.584 53.636 -B12 H302 H H 0 -11.570 85.244 54.637 -B12 H311 H H 0 -10.774 86.589 56.235 -B12 H312 H H 0 -9.943 87.461 55.237 -B12 H331 H H 0 -8.383 84.123 56.627 -B12 H332 H H 0 -9.905 84.292 56.666 -B12 H351 H H 0 -14.326 87.328 55.085 -B12 H352 H H 0 -14.695 85.982 55.835 -B12 H353 H H 0 -15.749 86.666 54.872 -B12 H361 H H 0 -14.980 83.832 56.334 -B12 H362 H H 0 -13.763 83.140 55.590 -B12 H363 H H 0 -14.986 82.259 56.109 -B12 H371 H H 0 -17.399 83.714 53.730 -B12 H372 H H 0 -17.015 84.530 54.989 -B12 H401 H H 0 -18.518 82.494 57.246 -B12 H402 H H 0 -17.642 83.745 57.102 -B12 H8 H H 0 -16.169 81.544 53.423 -B12 H411 H H 0 -14.318 80.383 52.792 -B12 H412 H H 0 -14.176 80.638 54.337 -B12 H421 H H 0 -12.618 82.485 53.444 -B12 H422 H H 0 -12.474 81.437 52.293 -B12 H451 H H 0 -10.751 79.091 54.166 -B12 H452 H H 0 -11.736 79.150 52.996 -B12 H10 H H 0 -16.562 81.647 51.021 -B12 H461 H H 0 -17.447 80.840 47.409 -B12 H462 H H 0 -17.929 82.000 48.397 -B12 H463 H H 0 -17.405 80.619 48.987 -B12 H471 H H 0 -14.999 80.108 49.133 -B12 H472 H H 0 -13.938 80.992 48.344 -B12 H473 H H 0 -14.978 80.096 47.540 -B12 H13 H H 0 -16.603 83.202 46.897 -B12 H481 H H 0 -14.013 82.223 46.158 -B12 H482 H H 0 -14.654 83.496 45.476 -B12 H491 H H 0 -16.237 82.281 44.414 -B12 H492 H H 0 -16.022 81.029 45.323 -B12 H521 H H 0 -13.835 79.506 43.247 -B12 H522 H H 0 -14.712 79.321 44.485 -B12 H531 H H 0 -16.686 85.396 46.400 -B12 H532 H H 0 -15.599 86.336 45.735 -B12 H533 H H 0 -16.412 86.837 46.998 -B12 H541 H H 0 -13.946 87.837 45.680 -B12 H542 H H 0 -12.718 88.780 46.001 -B12 H543 H H 0 -13.993 88.781 46.958 -B12 H551 H H 0 -11.199 86.717 45.959 -B12 H552 H H 0 -12.500 85.934 45.558 -B12 H561 H H 0 -11.943 84.507 47.529 -B12 H562 H H 0 -10.528 85.121 47.373 -B12 H59 H H 0 -9.384 83.303 46.832 -B12 H18 H H 0 -11.133 87.050 48.566 -B12 H601 H H 0 -10.998 89.272 49.355 -B12 H602 H H 0 -12.065 89.712 48.304 -B12 H621 H H 0 -9.764 90.326 45.899 -B12 H622 H H 0 -11.174 90.625 46.418 -B12 H91 H H 0 -13.259 88.125 50.007 -B12 H1P1 H H 0 -8.425 81.867 45.439 -B12 H1P2 H H 0 -9.643 82.048 44.423 -B12 H2P H H 0 -10.997 80.732 45.869 -B12 H3P1 H H 0 -10.084 78.607 45.447 -B12 H3P2 H H 0 -8.691 79.261 45.063 -B12 H3P3 H H 0 -9.963 79.504 44.144 -B12 H3R H H 0 -10.135 77.951 49.198 -B12 H2R H H 0 -11.323 77.458 50.930 -B12 HOR7 H H 0 -13.053 78.785 51.296 -B12 H1R H H 0 -12.893 75.972 50.614 -B12 H4R H H 0 -11.938 77.186 47.222 -B12 H5R1 H H 0 -9.637 76.607 47.014 -B12 H5R2 H H 0 -10.609 75.385 46.789 -B12 HOR8 H H 0 -8.958 74.852 48.122 -B12 H2B H H 0 -14.444 76.816 47.543 -B12 H4B H H 0 -18.387 78.123 49.883 -B12 HM51 H H 0 -18.945 78.139 53.338 -B12 HM52 H H 0 -19.666 78.197 51.927 -B12 HM53 H H 0 -18.946 79.488 52.504 -B12 HM61 H H 0 -15.760 77.381 54.408 -B12 HM62 H H 0 -17.291 77.795 54.385 -B12 HM63 H H 0 -16.167 78.908 54.265 -B12 H7B H H 0 -14.458 77.303 52.382 +B12 CO CO CO CO 1.00 -15.800 86.399 50.485 +B12 N21 N21 N NRD5 1 -14.538 86.832 51.862 +B12 N22 N22 N NRD5 1 -17.223 86.905 51.745 +B12 N23 N23 N NRD5 -1 -16.895 85.790 49.034 +B12 N24 N24 N NRD5 1 -14.267 86.134 49.313 +B12 C1 C1 C CT 0 -13.152 86.401 51.533 +B12 C20 C20 C CH3 0 -13.266 84.887 51.787 +B12 C2 C2 C CT 0 -12.319 87.354 52.578 +B12 C25 C25 C CH3 0 -10.962 86.745 52.997 +B12 C26 C26 C CH2 0 -12.040 88.829 52.070 +B12 C27 C27 C C 0 -11.506 89.886 53.033 +B12 O28 O28 O O 0 -12.302 90.673 53.560 +B12 N29 N29 N NH2 0 -10.195 90.003 53.235 +B12 C3 C3 C CH1 0 -13.358 87.482 53.759 +B12 C30 C30 C CH2 0 -13.408 86.502 54.979 +B12 C31 C31 C CH2 0 -12.844 86.997 56.323 +B12 C32 C32 C C 0 -11.585 86.296 56.800 +B12 O34 O34 O O 0 -10.483 86.670 56.383 +B12 N33 N33 N NH2 0 -11.701 85.299 57.670 +B12 C4 C4 C CR5 0 -14.683 87.511 52.989 +B12 C5 C5 C C 0 -15.901 88.099 53.401 +B12 C35 C35 C CH3 0 -15.857 89.261 54.399 +B12 C6 C6 C CR5 0 -17.159 87.587 52.950 +B12 C7 C7 C CT 0 -18.550 87.571 53.650 +B12 C36 C36 C CH3 0 -18.426 86.898 55.039 +B12 C37 C37 C CH2 0 -19.204 89.001 53.787 +B12 C38 C38 C C 0 -20.541 89.178 54.494 +B12 O39 O39 O O 0 -21.595 89.041 53.862 +B12 N40 N40 N NH2 0 -20.548 89.513 55.784 +B12 C8 C8 C CH1 0 -19.460 86.801 52.618 +B12 C41 C41 C CH2 0 -20.191 85.475 52.994 +B12 C42 C42 C CH2 0 -19.448 84.129 53.027 +B12 C43 C43 C C 0 -20.202 83.037 53.764 +B12 O44 O44 O O 0 -19.828 82.693 54.891 +B12 N45 N45 N NH2 0 -21.251 82.478 53.174 +B12 C9 C9 C CR5 0 -18.515 86.668 51.433 +B12 C10 C10 C C1 0 -18.972 86.288 50.190 +B12 C11 C11 C CR5 0 -18.267 85.856 49.079 +B12 C12 C12 C CT 0 -18.915 85.455 47.750 +B12 C46 C46 C CH3 0 -19.085 86.702 46.852 +B12 C47 C47 C CH3 0 -20.302 84.780 47.899 +B12 C13 C13 C CH1 0 -17.785 84.499 47.271 +B12 C48 C48 C CH2 0 -17.696 82.996 47.669 +B12 C49 C49 C CH2 0 -18.101 81.989 46.581 +B12 C50 C50 C C 0 -18.378 80.593 47.108 +B12 O51 O51 O O 0 -17.433 79.828 47.332 +B12 N52 N52 N NH2 0 -19.638 80.228 47.314 +B12 C14 C14 C CR5 0 -16.538 85.195 47.839 +B12 C15 C15 C C 0 -15.212 85.201 47.320 +B12 C53 C53 C CH3 0 -15.006 84.662 45.899 +B12 C16 C16 C CR5 0 -14.078 85.681 48.083 +B12 C17 C17 C CT 0 -12.564 85.806 47.738 +B12 C54 C54 C CH3 0 -12.415 86.994 46.740 +B12 C55 C55 C CH2 0 -11.912 84.536 47.099 +B12 C56 C56 C CH2 0 -12.170 83.158 47.742 +B12 C57 C57 C C 0 -12.183 82.015 46.750 +B12 O58 O58 O O 0 -13.264 81.500 46.426 +B12 N59 N59 N NH1 0 -11.001 81.595 46.264 +B12 C18 C18 C CH1 0 -11.896 86.108 49.141 +B12 C60 C60 C CH2 0 -10.563 86.907 49.181 +B12 C61 C61 C C 0 -9.309 86.136 48.788 +B12 O63 O63 O O 0 -8.794 85.345 49.586 +B12 N62 N62 N NH2 0 -8.794 86.346 47.578 +B12 C19 C19 C CH1 0 -13.063 86.666 50.008 +B12 C1P C1P C CH2 0 -10.777 80.531 45.291 +B12 C2P C2P C CH1 0 -10.248 79.247 45.918 +B12 C3P C3P C CH3 0 -9.702 78.236 44.933 +B12 O3 O3 O O2 0 -9.185 79.620 46.840 +B12 O4 O4 O O 0 -10.582 79.099 48.932 +B12 O5 O5 O OP -1 -8.283 80.187 49.076 +B12 P P P P 0 -9.202 79.240 48.382 +B12 O2 O2 O O2 0 -8.542 77.774 48.314 +B12 C3R C3R C CH1 0 -7.177 77.568 47.949 +B12 C2R C2R C CH1 0 -6.242 77.366 49.157 +B12 O7R O7R O OH1 0 -6.655 78.102 50.293 +B12 C1R C1R C CH1 0 -6.255 75.849 49.346 +B12 O6R O6R O O2 0 -6.381 75.327 48.022 +B12 C4R C4R C CH1 0 -7.060 76.260 47.152 +B12 C5R C5R C CH2 0 -6.311 76.324 45.836 +B12 O8R O8R O OH1 0 -4.930 76.605 46.000 +B12 N1B N1B N NR5 0 -7.277 75.199 50.172 +B12 C8B C8B C CR56 0 -7.201 73.853 50.502 +B12 C2B C2B C CR15 0 -8.423 75.658 50.747 +B12 N3B N3B N NRD5 0 -9.078 74.741 51.417 +B12 C9B C9B C CR56 0 -8.329 73.575 51.281 +B12 C4B C4B C CR16 0 -8.546 72.292 51.778 +B12 C5B C5B C CR6 0 -7.644 71.283 51.494 +B12 C5M C5M C CH3 0 -7.909 69.897 52.053 +B12 C6B C6B C CR6 0 -6.489 71.566 50.703 +B12 C6M C6M C CH3 0 -5.473 70.495 50.372 +B12 C7B C7B C CR16 0 -6.280 72.850 50.213 +B12 H201 H201 H H 0 -12.406 84.455 51.628 +B12 H202 H202 H H 0 -13.938 84.488 51.202 +B12 H203 H203 H H 0 -13.532 84.717 52.702 +B12 H251 H251 H H 0 -10.581 87.261 53.731 +B12 H252 H252 H H 0 -10.344 86.760 52.246 +B12 H253 H253 H H 0 -11.077 85.825 53.290 +B12 H261 H261 H H 0 -12.880 89.186 51.686 +B12 H262 H262 H H 0 -11.395 88.783 51.323 +B12 H291 H291 H H 0 -9.888 90.602 53.814 +B12 H292 H292 H H 0 -9.620 89.501 52.780 +B12 H3 H3 H H 0 -13.247 88.375 54.132 +B12 H301 H301 H H 0 -12.941 85.672 54.741 +B12 H302 H302 H H 0 -14.350 86.258 55.131 +B12 H311 H311 H H 0 -13.530 86.886 56.997 +B12 H312 H312 H H 0 -12.655 87.945 56.262 +B12 H331 H331 H H 0 -10.968 84.888 57.957 +B12 H332 H332 H H 0 -12.492 85.027 57.974 +B12 H351 H351 H H 0 -14.954 89.589 54.509 +B12 H352 H352 H H 0 -16.196 88.968 55.258 +B12 H353 H353 H H 0 -16.405 89.988 54.067 +B12 H361 H361 H H 0 -17.906 87.463 55.635 +B12 H362 H362 H H 0 -17.975 86.038 54.947 +B12 H363 H363 H H 0 -19.310 86.762 55.430 +B12 H371 H371 H H 0 -19.290 89.383 52.898 +B12 H372 H372 H H 0 -18.577 89.564 54.255 +B12 H401 H401 H H 0 -21.319 89.628 56.207 +B12 H402 H402 H H 0 -19.786 89.620 56.231 +B12 H8 H8 H H 0 -20.156 87.412 52.259 +B12 H411 H411 H H 0 -20.926 85.369 52.346 +B12 H412 H412 H H 0 -20.624 85.599 53.868 +B12 H421 H421 H H 0 -18.587 84.254 53.450 +B12 H422 H422 H H 0 -19.291 83.838 52.117 +B12 H451 H451 H H 0 -21.699 81.839 53.597 +B12 H452 H452 H H 0 -21.520 82.727 52.362 +B12 H10 H10 H H 0 -19.902 86.394 50.074 +B12 H461 H461 H H 0 -19.366 86.429 45.956 +B12 H462 H462 H H 0 -18.238 87.184 46.790 +B12 H463 H463 H H 0 -19.761 87.296 47.236 +B12 H471 H471 H H 0 -20.974 85.446 48.149 +B12 H472 H472 H H 0 -20.264 84.098 48.596 +B12 H473 H473 H H 0 -20.560 84.362 47.053 +B12 H13 H13 H H 0 -17.760 84.543 46.281 +B12 H481 H481 H H 0 -18.256 82.839 48.463 +B12 H482 H482 H H 0 -16.767 82.794 47.931 +B12 H491 H491 H H 0 -17.388 81.937 45.929 +B12 H492 H492 H H 0 -18.892 82.315 46.126 +B12 H521 H521 H H 0 -19.808 79.411 47.616 +B12 H522 H522 H H 0 -20.321 80.778 47.162 +B12 H531 H531 H H 0 -15.822 84.731 45.383 +B12 H532 H532 H H 0 -14.735 83.732 45.946 +B12 H533 H533 H H 0 -14.321 85.171 45.444 +B12 H541 H541 H H 0 -12.952 86.833 45.950 +B12 H542 H542 H H 0 -11.482 87.093 46.468 +B12 H543 H543 H H 0 -12.717 87.822 47.163 +B12 H551 H551 H H 0 -10.943 84.666 47.082 +B12 H552 H552 H H 0 -12.191 84.480 46.164 +B12 H561 H561 H H 0 -13.016 83.172 48.209 +B12 H562 H562 H H 0 -11.482 82.989 48.401 +B12 H59 H59 H H 0 -10.290 82.005 46.574 +B12 H18 H18 H H 0 -11.682 85.232 49.557 +B12 H601 H601 H H 0 -10.425 87.228 50.080 +B12 H602 H602 H H 0 -10.638 87.697 48.618 +B12 H621 H621 H H 0 -8.062 85.911 47.327 +B12 H622 H622 H H 0 -9.174 86.918 47.012 +B12 H91 H91 H H 0 -13.060 87.643 49.886 +B12 H1P1 H1P1 H H 0 -10.130 80.854 44.620 +B12 H1P2 H1P2 H H 0 -11.623 80.332 44.824 +B12 H2P H2P H H 0 -11.007 78.839 46.413 +B12 H3P1 H3P1 H H 0 -9.391 77.451 45.414 +B12 H3P2 H3P2 H H 0 -8.960 78.628 44.441 +B12 H3P3 H3P3 H H 0 -10.402 77.976 44.310 +B12 H3R H3R H H 0 -6.846 78.336 47.424 +B12 H2R H2R H H 0 -5.332 77.650 48.883 +B12 HOR7 HOR7 H H 0 -6.067 78.072 50.894 +B12 H1R H1R H H 0 -5.362 75.577 49.688 +B12 H4R H4R H H 0 -7.971 75.914 46.972 +B12 H5R1 H5R1 H H 0 -6.714 77.012 45.265 +B12 H5R2 H5R2 H H 0 -6.411 75.467 45.374 +B12 HOR8 HOR8 H H 0 -4.562 76.630 45.238 +B12 H2B H2B H H 0 -8.709 76.548 50.673 +B12 H4B H4B H H 0 -9.311 72.110 52.301 +B12 HM51 HM51 H H 0 -7.940 69.248 51.330 +B12 HM52 HM52 H H 0 -8.761 69.881 52.523 +B12 HM53 HM53 H H 0 -7.204 69.654 52.677 +B12 HM61 HM61 H H 0 -4.789 70.852 49.779 +B12 HM62 HM62 H H 0 -5.910 69.751 49.924 +B12 HM63 HM63 H H 0 -5.047 70.180 51.187 +B12 H7B H7B H H 0 -5.508 73.033 49.682 loop_ _chem_comp_acedrg.comp_id @@ -205,7 +206,7 @@ _chem_comp_acedrg.atom_id _chem_comp_acedrg.atom_type B12 N21 N[5](C[5]C[5]2C)(C[5]C[5]C){1|N<2>,2|H<1>,4|C<4>} B12 N22 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} -B12 N23 N[5](C[5]C[5]C)2(H){1|H<1>,3|C<4>} +B12 N23 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} B12 N24 N[5](C[5]C[5]2H)(C[5]C[5]C){1|H<1>,1|N<2>,5|C<4>} B12 C1 C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5])(CH3){2|C<3>,2|H<1>,3|C<4>} B12 C20 C(C[5]C[5]2N[5])(H)3 @@ -239,17 +240,17 @@ B12 O44 O(CCN) B12 N45 N(CCO)(H)2 B12 C9 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]H){1|C<3>,2|C<4>} B12 C10 C(C[5]C[5]N[5])2(H) -B12 C11 C[5](C[5]C[5]CC)(N[5]C[5]H)(CC[5]H){1|C<3>,1|C<4>,1|H<1>} -B12 C12 C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)2{1|C<3>,1|H<1>} +B12 C11 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>,1|H<1>} +B12 C12 C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)2{1|C<3>} B12 C46 C(C[5]C[5]2C)(H)3 B12 C47 C(C[5]C[5]2C)(H)3 -B12 C13 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>,1|H<1>} +B12 C13 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} B12 C48 C(C[5]C[5]2H)(CCHH)(H)2 B12 C49 C(CC[5]HH)(CNO)(H)2 B12 C50 C(CCHH)(NHH)(O) B12 O51 O(CCN) B12 N52 N(CCO)(H)2 -B12 C14 C[5](C[5]C[5]CH)(N[5]C[5]H)(CC[5]C){1|C<3>,2|C<4>} +B12 C14 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){1|C<3>,2|C<4>} B12 C15 C(C[5]C[5]N[5])2(CH3) B12 C53 C(CC[5]2)(H)3 B12 C16 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){2|C<4>,2|H<1>} @@ -386,22 +387,22 @@ loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B12 N21 CO SING n 1.946 0.075 1.946 0.075 -B12 N22 CO SING n 1.946 0.075 1.946 0.075 -B12 N23 CO SING n 1.946 0.075 1.946 0.075 -B12 N24 CO SING n 1.946 0.075 1.946 0.075 +B12 N21 CO SINGLE n 1.87 0.05 1.87 0.05 +B12 N22 CO SINGLE n 1.87 0.05 1.87 0.05 +B12 N23 CO SINGLE n 1.87 0.05 1.87 0.05 +B12 N24 CO SINGLE n 1.87 0.05 1.87 0.05 B12 N21 C1 SINGLE n 1.482 0.0104 1.482 0.0104 B12 N21 C4 DOUBLE n 1.294 0.0168 1.294 0.0168 B12 N22 C6 SINGLE n 1.357 0.0200 1.357 0.0200 B12 N22 C9 DOUBLE n 1.355 0.0191 1.355 0.0191 -B12 N23 C11 SINGLE n 1.381 0.0132 1.381 0.0132 -B12 N23 C14 SINGLE n 1.381 0.0132 1.381 0.0132 +B12 N23 C11 SINGLE n 1.357 0.0200 1.357 0.0200 +B12 N23 C14 SINGLE n 1.357 0.0200 1.357 0.0200 B12 N24 C16 DOUBLE n 1.294 0.0168 1.294 0.0168 B12 N24 C19 SINGLE n 1.473 0.0164 1.473 0.0164 B12 C1 C20 SINGLE n 1.517 0.0100 1.517 0.0100 @@ -436,18 +437,18 @@ B12 C42 C43 SINGLE n 1.515 0.0100 1.515 0.0100 B12 C43 O44 DOUBLE n 1.236 0.0100 1.236 0.0100 B12 C43 N45 SINGLE n 1.325 0.0100 1.325 0.0100 B12 C9 C10 SINGLE n 1.369 0.0200 1.369 0.0200 -B12 C10 C11 DOUBLE n 1.379 0.0110 1.379 0.0110 -B12 C11 C12 SINGLE n 1.518 0.0100 1.518 0.0100 +B12 C10 C11 DOUBLE n 1.369 0.0200 1.369 0.0200 +B12 C11 C12 SINGLE n 1.524 0.0126 1.524 0.0126 B12 C12 C46 SINGLE n 1.536 0.0103 1.536 0.0103 B12 C12 C47 SINGLE n 1.536 0.0103 1.536 0.0103 B12 C12 C13 SINGLE n 1.546 0.0100 1.546 0.0100 B12 C13 C48 SINGLE n 1.544 0.0100 1.544 0.0100 -B12 C13 C14 SINGLE n 1.516 0.0100 1.516 0.0100 +B12 C13 C14 SINGLE n 1.518 0.0114 1.518 0.0114 B12 C48 C49 SINGLE n 1.533 0.0100 1.533 0.0100 B12 C49 C50 SINGLE n 1.515 0.0100 1.515 0.0100 B12 C50 O51 DOUBLE n 1.236 0.0100 1.236 0.0100 B12 C50 N52 SINGLE n 1.325 0.0100 1.325 0.0100 -B12 C14 C15 DOUBLE n 1.407 0.0200 1.407 0.0200 +B12 C14 C15 DOUBLE n 1.347 0.0200 1.347 0.0200 B12 C15 C53 SINGLE n 1.518 0.0100 1.518 0.0100 B12 C15 C16 SINGLE n 1.347 0.0200 1.347 0.0200 B12 C16 C17 SINGLE n 1.524 0.0126 1.524 0.0126 @@ -589,355 +590,363 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -B12 C1 N21 C4 108.128 3.00 -B12 C6 N22 C9 108.742 1.50 -B12 C11 N23 C14 110.343 3.00 -B12 C16 N24 C19 108.128 3.00 -B12 N21 C1 C20 110.055 3.00 -B12 N21 C1 C2 104.755 3.00 -B12 N21 C1 C19 108.813 3.00 -B12 C20 C1 C2 113.530 3.00 -B12 C20 C1 C19 111.229 3.00 -B12 C2 C1 C19 114.334 3.00 -B12 C1 C20 H201 109.484 1.50 -B12 C1 C20 H202 109.484 1.50 -B12 C1 C20 H203 109.484 1.50 -B12 H201 C20 H202 109.496 2.13 -B12 H201 C20 H203 109.496 2.13 -B12 H202 C20 H203 109.496 2.13 -B12 C1 C2 C25 113.530 3.00 -B12 C1 C2 C26 113.530 3.00 -B12 C1 C2 C3 104.595 3.00 -B12 C25 C2 C26 110.191 1.50 -B12 C25 C2 C3 114.132 1.50 -B12 C26 C2 C3 107.144 1.50 -B12 C2 C25 H251 109.469 1.50 -B12 C2 C25 H252 109.469 1.50 -B12 C2 C25 H253 109.469 1.50 -B12 H251 C25 H252 109.332 1.58 -B12 H251 C25 H253 109.332 1.58 -B12 H252 C25 H253 109.332 1.58 -B12 C2 C26 C27 115.051 1.50 -B12 C2 C26 H261 108.507 1.50 -B12 C2 C26 H262 108.507 1.50 -B12 C27 C26 H261 108.462 1.50 -B12 C27 C26 H262 108.462 1.50 -B12 H261 C26 H262 107.490 1.50 -B12 C26 C27 O28 121.175 2.80 -B12 C26 C27 N29 116.762 3.00 -B12 O28 C27 N29 122.063 1.50 -B12 C27 N29 H291 119.975 1.50 -B12 C27 N29 H292 119.975 1.50 -B12 H291 N29 H292 120.050 3.00 -B12 C2 C3 C30 118.950 1.50 -B12 C2 C3 C4 103.889 3.00 -B12 C2 C3 H3 108.277 1.50 -B12 C30 C3 C4 111.549 3.00 -B12 C30 C3 H3 109.515 1.50 -B12 C4 C3 H3 111.033 3.00 -B12 C3 C30 C31 114.209 3.00 -B12 C3 C30 H301 108.813 1.50 -B12 C3 C30 H302 108.813 1.50 -B12 C31 C30 H301 108.703 1.50 -B12 C31 C30 H302 108.703 1.50 -B12 H301 C30 H302 107.711 1.50 -B12 C30 C31 C32 113.468 3.00 -B12 C30 C31 H311 108.869 1.50 -B12 C30 C31 H312 108.869 1.50 -B12 C32 C31 H311 108.867 1.50 -B12 C32 C31 H312 108.867 1.50 -B12 H311 C31 H312 107.930 1.50 -B12 C31 C32 O34 120.409 1.50 -B12 C31 C32 N33 117.063 2.62 -B12 O34 C32 N33 122.527 1.50 -B12 C32 N33 H331 119.917 2.87 -B12 C32 N33 H332 119.917 2.87 -B12 H331 N33 H332 120.165 3.00 -B12 N21 C4 C3 112.289 2.95 -B12 N21 C4 C5 123.194 3.00 -B12 C3 C4 C5 124.518 3.00 -B12 C4 C5 C35 118.925 1.50 -B12 C4 C5 C6 122.150 3.00 -B12 C35 C5 C6 118.925 1.50 -B12 C5 C35 H351 109.470 1.50 -B12 C5 C35 H352 109.470 1.50 -B12 C5 C35 H353 109.470 1.50 -B12 H351 C35 H352 109.470 1.50 -B12 H351 C35 H353 109.470 1.50 -B12 H352 C35 H353 109.470 1.50 -B12 N22 C6 C5 123.098 1.50 -B12 N22 C6 C7 112.181 1.50 -B12 C5 C6 C7 124.721 3.00 -B12 C6 C7 C36 110.864 1.70 -B12 C6 C7 C37 111.549 3.00 -B12 C6 C7 C8 103.889 3.00 -B12 C36 C7 C37 110.778 1.50 -B12 C36 C7 C8 111.605 1.50 -B12 C37 C7 C8 106.147 3.00 -B12 C7 C36 H361 109.463 1.50 -B12 C7 C36 H362 109.463 1.50 -B12 C7 C36 H363 109.463 1.50 -B12 H361 C36 H362 109.332 1.58 -B12 H361 C36 H363 109.332 1.58 -B12 H362 C36 H363 109.332 1.58 -B12 C7 C37 C38 115.438 2.39 -B12 C7 C37 H371 108.418 1.50 -B12 C7 C37 H372 108.418 1.50 -B12 C38 C37 H371 108.462 1.50 -B12 C38 C37 H372 108.462 1.50 -B12 H371 C37 H372 107.490 1.50 -B12 C37 C38 O39 121.175 2.80 -B12 C37 C38 N40 116.762 3.00 -B12 O39 C38 N40 122.063 1.50 -B12 C38 N40 H401 119.975 1.50 -B12 C38 N40 H402 119.975 1.50 -B12 H401 N40 H402 120.050 3.00 -B12 C7 C8 C41 114.479 1.67 -B12 C7 C8 C9 103.889 3.00 -B12 C7 C8 H8 110.439 1.50 -B12 C41 C8 C9 111.549 3.00 -B12 C41 C8 H8 109.515 1.50 -B12 C9 C8 H8 111.033 3.00 -B12 C8 C41 C42 114.209 3.00 -B12 C8 C41 H411 108.813 1.50 -B12 C8 C41 H412 108.813 1.50 -B12 C42 C41 H411 108.703 1.50 -B12 C42 C41 H412 108.703 1.50 -B12 H411 C41 H412 107.711 1.50 -B12 C41 C42 C43 113.468 3.00 -B12 C41 C42 H421 108.869 1.50 -B12 C41 C42 H422 108.869 1.50 -B12 C43 C42 H421 108.867 1.50 -B12 C43 C42 H422 108.867 1.50 -B12 H421 C42 H422 107.930 1.50 -B12 C42 C43 O44 120.409 1.50 -B12 C42 C43 N45 117.063 2.62 -B12 O44 C43 N45 122.527 1.50 -B12 C43 N45 H451 119.917 2.87 -B12 C43 N45 H452 119.917 2.87 -B12 H451 N45 H452 120.165 3.00 -B12 N22 C9 C8 113.183 1.78 -B12 N22 C9 C10 123.425 3.00 -B12 C8 C9 C10 123.392 3.00 -B12 C9 C10 C11 123.676 3.00 -B12 C9 C10 H10 117.252 2.75 -B12 C11 C10 H10 119.073 2.23 -B12 N23 C11 C10 126.230 1.83 -B12 N23 C11 C12 108.738 2.80 -B12 C10 C11 C12 125.032 2.21 -B12 C11 C12 C46 111.077 3.00 -B12 C11 C12 C47 111.077 3.00 -B12 C11 C12 C13 100.690 1.50 -B12 C46 C12 C47 109.315 1.50 -B12 C46 C12 C13 112.404 3.00 -B12 C47 C12 C13 112.404 3.00 -B12 C12 C46 H461 109.464 1.50 -B12 C12 C46 H462 109.464 1.50 -B12 C12 C46 H463 109.464 1.50 -B12 H461 C46 H462 109.332 1.58 -B12 H461 C46 H463 109.332 1.58 -B12 H462 C46 H463 109.332 1.58 -B12 C12 C47 H471 109.464 1.50 -B12 C12 C47 H472 109.464 1.50 -B12 C12 C47 H473 109.464 1.50 -B12 H471 C47 H472 109.332 1.58 -B12 H471 C47 H473 109.332 1.58 -B12 H472 C47 H473 109.332 1.58 -B12 C12 C13 C48 115.886 3.00 -B12 C12 C13 C14 101.012 1.50 -B12 C12 C13 H13 110.273 1.50 -B12 C48 C13 C14 109.393 2.72 -B12 C48 C13 H13 109.515 1.50 -B12 C14 C13 H13 109.787 1.50 -B12 C13 C48 C49 114.209 3.00 -B12 C13 C48 H481 108.813 1.50 -B12 C13 C48 H482 108.813 1.50 -B12 C49 C48 H481 108.703 1.50 -B12 C49 C48 H482 108.703 1.50 -B12 H481 C48 H482 107.711 1.50 -B12 C48 C49 C50 113.468 3.00 -B12 C48 C49 H491 108.869 1.50 -B12 C48 C49 H492 108.869 1.50 -B12 C50 C49 H491 108.867 1.50 -B12 C50 C49 H492 108.867 1.50 -B12 H491 C49 H492 107.930 1.50 -B12 C49 C50 O51 120.409 1.50 -B12 C49 C50 N52 117.063 2.62 -B12 O51 C50 N52 122.527 1.50 -B12 C50 N52 H521 119.917 2.87 -B12 C50 N52 H522 119.917 2.87 -B12 H521 N52 H522 120.165 3.00 -B12 N23 C14 C13 109.208 2.80 -B12 N23 C14 C15 125.894 3.00 -B12 C13 C14 C15 124.898 1.50 -B12 C14 C15 C53 118.596 3.00 -B12 C14 C15 C16 122.314 3.00 -B12 C53 C15 C16 119.089 1.50 -B12 C15 C53 H531 109.470 1.50 -B12 C15 C53 H532 109.470 1.50 -B12 C15 C53 H533 109.470 1.50 -B12 H531 C53 H532 109.470 1.50 -B12 H531 C53 H533 109.470 1.50 -B12 H532 C53 H533 109.470 1.50 -B12 N24 C16 C15 123.194 3.00 -B12 N24 C16 C17 112.289 2.95 -B12 C15 C16 C17 124.518 3.00 -B12 C16 C17 C54 110.864 1.70 -B12 C16 C17 C55 111.549 3.00 -B12 C16 C17 C18 103.889 3.00 -B12 C54 C17 C55 109.774 1.50 -B12 C54 C17 C18 111.996 1.50 -B12 C55 C17 C18 110.822 1.50 -B12 C17 C54 H541 109.463 1.50 -B12 C17 C54 H542 109.463 1.50 -B12 C17 C54 H543 109.463 1.50 -B12 H541 C54 H542 109.332 1.58 -B12 H541 C54 H543 109.332 1.58 -B12 H542 C54 H543 109.332 1.58 -B12 C17 C55 C56 115.629 1.50 -B12 C17 C55 H551 108.531 1.50 -B12 C17 C55 H552 108.531 1.50 -B12 C56 C55 H551 108.376 1.50 -B12 C56 C55 H552 108.376 1.50 -B12 H551 C55 H552 107.571 1.50 -B12 C55 C56 C57 113.194 3.00 -B12 C55 C56 H561 109.494 1.50 -B12 C55 C56 H562 109.494 1.50 -B12 C57 C56 H561 109.407 1.50 -B12 C57 C56 H562 109.407 1.50 -B12 H561 C56 H562 107.930 1.50 -B12 C56 C57 O58 121.526 2.07 -B12 C56 C57 N59 116.443 2.17 -B12 O58 C57 N59 122.032 1.50 -B12 C57 N59 C1P 123.276 3.00 -B12 C57 N59 H59 118.025 3.00 -B12 C1P N59 H59 118.699 1.50 -B12 C17 C18 C60 115.816 1.50 -B12 C17 C18 C19 104.595 3.00 -B12 C17 C18 H18 107.985 1.50 -B12 C60 C18 C19 114.226 3.00 -B12 C60 C18 H18 108.011 1.50 -B12 C19 C18 H18 107.700 2.40 -B12 C18 C60 C61 112.782 3.00 -B12 C18 C60 H601 108.983 1.50 -B12 C18 C60 H602 108.983 1.50 -B12 C61 C60 H601 108.950 1.50 -B12 C61 C60 H602 108.950 1.50 -B12 H601 C60 H602 107.658 1.50 -B12 C60 C61 O63 120.779 1.50 -B12 C60 C61 N62 116.858 1.50 -B12 O63 C61 N62 122.364 1.50 -B12 C61 N62 H621 119.975 1.50 -B12 C61 N62 H622 119.975 1.50 -B12 H621 N62 H622 120.050 3.00 -B12 N24 C19 C1 108.813 3.00 -B12 N24 C19 C18 104.755 3.00 -B12 N24 C19 H91 110.121 1.50 -B12 C1 C19 C18 114.334 3.00 -B12 C1 C19 H91 108.123 1.50 -B12 C18 C19 H91 110.152 2.22 -B12 N59 C1P C2P 112.555 3.00 -B12 N59 C1P H1P1 108.796 1.50 -B12 N59 C1P H1P2 108.796 1.50 -B12 C2P C1P H1P1 108.903 1.50 -B12 C2P C1P H1P2 108.903 1.50 -B12 H1P1 C1P H1P2 108.043 1.50 -B12 C1P C2P C3P 112.612 3.00 -B12 C1P C2P O3 108.543 3.00 -B12 C1P C2P H2P 108.403 3.00 -B12 C3P C2P O3 109.010 1.50 -B12 C3P C2P H2P 109.577 1.50 -B12 O3 C2P H2P 109.940 1.50 -B12 C2P C3P H3P1 109.477 1.50 -B12 C2P C3P H3P2 109.477 1.50 -B12 C2P C3P H3P3 109.477 1.50 -B12 H3P1 C3P H3P2 109.425 1.50 -B12 H3P1 C3P H3P3 109.425 1.50 -B12 H3P2 C3P H3P3 109.425 1.50 -B12 C2P O3 P 120.743 1.50 -B12 O3 P O4 108.942 3.00 -B12 O3 P O5 108.942 3.00 -B12 O3 P O2 99.698 1.50 -B12 O4 P O5 118.304 1.50 -B12 O4 P O2 109.493 3.00 -B12 O5 P O2 109.493 3.00 -B12 P O2 C3R 121.082 1.50 -B12 O2 C3R C2R 111.755 2.80 -B12 O2 C3R C4R 109.279 2.42 -B12 O2 C3R H3R 110.576 1.50 -B12 C2R C3R C4R 102.511 1.50 -B12 C2R C3R H3R 110.368 2.92 -B12 C4R C3R H3R 110.726 2.46 -B12 C3R C2R O7R 112.059 3.00 -B12 C3R C2R C1R 101.348 1.50 -B12 C3R C2R H2R 110.368 2.92 -B12 O7R C2R C1R 110.814 3.00 -B12 O7R C2R H2R 110.904 1.50 -B12 C1R C2R H2R 110.342 1.91 -B12 C2R O7R HOR7 109.217 3.00 -B12 C2R C1R O6R 106.114 1.65 -B12 C2R C1R N1B 113.836 2.21 -B12 C2R C1R H1R 109.222 1.50 -B12 O6R C1R N1B 108.593 1.50 -B12 O6R C1R H1R 109.833 2.53 -B12 N1B C1R H1R 109.130 1.50 -B12 C1R O6R C4R 109.502 2.85 -B12 C3R C4R O6R 105.543 1.50 -B12 C3R C4R C5R 114.817 2.32 -B12 C3R C4R H4R 109.150 1.50 -B12 O6R C4R C5R 109.116 1.52 -B12 O6R C4R H4R 109.120 1.50 -B12 C5R C4R H4R 108.980 1.50 -B12 C4R C5R O8R 111.425 3.00 -B12 C4R C5R H5R1 109.295 2.17 -B12 C4R C5R H5R2 109.295 2.17 -B12 O8R C5R H5R1 109.289 1.50 -B12 O8R C5R H5R2 109.289 1.50 -B12 H5R1 C5R H5R2 108.243 3.00 -B12 C5R O8R HOR8 109.004 3.00 -B12 C1R N1B C8B 126.742 3.00 -B12 C1R N1B C2B 126.845 3.00 -B12 C8B N1B C2B 106.414 1.50 -B12 N1B C8B C9B 106.420 1.50 -B12 N1B C8B C7B 132.299 1.74 -B12 C9B C8B C7B 121.281 1.50 -B12 N1B C2B N3B 112.636 1.50 -B12 N1B C2B H2B 122.941 3.00 -B12 N3B C2B H2B 124.423 1.50 -B12 C2B N3B C9B 105.259 1.50 -B12 C8B C9B N3B 109.271 3.00 -B12 C8B C9B C4B 120.181 1.50 -B12 N3B C9B C4B 130.548 1.50 -B12 C9B C4B C5B 119.252 1.50 -B12 C9B C4B H4B 120.513 1.50 -B12 C5B C4B H4B 120.235 1.50 -B12 C4B C5B C5M 119.582 1.50 -B12 C4B C5B C6B 120.222 1.50 -B12 C5M C5B C6B 120.196 1.50 -B12 C5B C5M HM51 109.570 1.50 -B12 C5B C5M HM52 109.570 1.50 -B12 C5B C5M HM53 109.570 1.50 -B12 HM51 C5M HM52 109.334 1.91 -B12 HM51 C5M HM53 109.334 1.91 -B12 HM52 C5M HM53 109.334 1.91 -B12 C5B C6B C6M 120.196 1.50 -B12 C5B C6B C7B 120.222 1.50 -B12 C6M C6B C7B 119.582 1.50 -B12 C6B C6M HM61 109.570 1.50 -B12 C6B C6M HM62 109.570 1.50 -B12 C6B C6M HM63 109.570 1.50 -B12 HM61 C6M HM62 109.334 1.91 -B12 HM61 C6M HM63 109.334 1.91 -B12 HM62 C6M HM63 109.334 1.91 -B12 C8B C7B C6B 118.842 1.50 -B12 C8B C7B H7B 120.938 1.50 -B12 C6B C7B H7B 120.219 1.50 -B12 N21 CO N24 90.0 5.0 -B12 N21 CO N23 180.0 5.0 -B12 N21 CO N22 90.0 5.0 -B12 N24 CO N23 90.0 5.0 -B12 N24 CO N22 180.0 5.0 -B12 N23 CO N22 90.0 5.0 +B12 CO N21 C1 125.9360 5.0 +B12 CO N21 C4 125.9360 5.0 +B12 CO N22 C6 125.6290 5.0 +B12 CO N22 C9 125.6290 5.0 +B12 CO N23 C11 125.6290 5.0 +B12 CO N23 C14 125.6290 5.0 +B12 CO N24 C16 125.9360 5.0 +B12 CO N24 C19 125.9360 5.0 +B12 C1 N21 C4 108.128 3.00 +B12 C6 N22 C9 108.742 1.50 +B12 C11 N23 C14 108.742 1.50 +B12 C16 N24 C19 108.128 3.00 +B12 N21 C1 C20 110.055 3.00 +B12 N21 C1 C2 104.755 3.00 +B12 N21 C1 C19 108.813 3.00 +B12 C20 C1 C2 113.530 3.00 +B12 C20 C1 C19 111.229 3.00 +B12 C2 C1 C19 114.334 3.00 +B12 C1 C20 H201 109.484 1.50 +B12 C1 C20 H202 109.484 1.50 +B12 C1 C20 H203 109.484 1.50 +B12 H201 C20 H202 109.496 2.13 +B12 H201 C20 H203 109.496 2.13 +B12 H202 C20 H203 109.496 2.13 +B12 C1 C2 C25 113.530 3.00 +B12 C1 C2 C26 113.530 3.00 +B12 C1 C2 C3 104.595 3.00 +B12 C25 C2 C26 110.191 1.50 +B12 C25 C2 C3 114.132 1.50 +B12 C26 C2 C3 107.144 1.50 +B12 C2 C25 H251 109.469 1.50 +B12 C2 C25 H252 109.469 1.50 +B12 C2 C25 H253 109.469 1.50 +B12 H251 C25 H252 109.332 1.58 +B12 H251 C25 H253 109.332 1.58 +B12 H252 C25 H253 109.332 1.58 +B12 C2 C26 C27 115.051 1.50 +B12 C2 C26 H261 108.507 1.50 +B12 C2 C26 H262 108.507 1.50 +B12 C27 C26 H261 108.462 1.50 +B12 C27 C26 H262 108.462 1.50 +B12 H261 C26 H262 107.490 1.50 +B12 C26 C27 O28 121.175 2.80 +B12 C26 C27 N29 116.762 3.00 +B12 O28 C27 N29 122.063 1.50 +B12 C27 N29 H291 119.975 1.50 +B12 C27 N29 H292 119.975 1.50 +B12 H291 N29 H292 120.050 3.00 +B12 C2 C3 C30 118.950 1.50 +B12 C2 C3 C4 103.889 3.00 +B12 C2 C3 H3 108.277 1.50 +B12 C30 C3 C4 111.549 3.00 +B12 C30 C3 H3 109.515 1.50 +B12 C4 C3 H3 111.033 3.00 +B12 C3 C30 C31 114.209 3.00 +B12 C3 C30 H301 108.813 1.50 +B12 C3 C30 H302 108.813 1.50 +B12 C31 C30 H301 108.703 1.50 +B12 C31 C30 H302 108.703 1.50 +B12 H301 C30 H302 107.711 1.50 +B12 C30 C31 C32 113.468 3.00 +B12 C30 C31 H311 108.869 1.50 +B12 C30 C31 H312 108.869 1.50 +B12 C32 C31 H311 108.867 1.50 +B12 C32 C31 H312 108.867 1.50 +B12 H311 C31 H312 107.930 1.50 +B12 C31 C32 O34 120.409 1.50 +B12 C31 C32 N33 117.063 2.62 +B12 O34 C32 N33 122.527 1.50 +B12 C32 N33 H331 119.917 2.87 +B12 C32 N33 H332 119.917 2.87 +B12 H331 N33 H332 120.165 3.00 +B12 N21 C4 C3 112.289 2.95 +B12 N21 C4 C5 123.194 3.00 +B12 C3 C4 C5 124.518 3.00 +B12 C4 C5 C35 118.925 1.50 +B12 C4 C5 C6 122.150 3.00 +B12 C35 C5 C6 118.925 1.50 +B12 C5 C35 H351 109.470 1.50 +B12 C5 C35 H352 109.470 1.50 +B12 C5 C35 H353 109.470 1.50 +B12 H351 C35 H352 109.470 1.50 +B12 H351 C35 H353 109.470 1.50 +B12 H352 C35 H353 109.470 1.50 +B12 N22 C6 C5 123.098 1.50 +B12 N22 C6 C7 112.181 1.50 +B12 C5 C6 C7 124.721 3.00 +B12 C6 C7 C36 110.864 1.70 +B12 C6 C7 C37 111.549 3.00 +B12 C6 C7 C8 103.889 3.00 +B12 C36 C7 C37 110.778 1.50 +B12 C36 C7 C8 111.605 1.50 +B12 C37 C7 C8 106.147 3.00 +B12 C7 C36 H361 109.463 1.50 +B12 C7 C36 H362 109.463 1.50 +B12 C7 C36 H363 109.463 1.50 +B12 H361 C36 H362 109.332 1.58 +B12 H361 C36 H363 109.332 1.58 +B12 H362 C36 H363 109.332 1.58 +B12 C7 C37 C38 115.438 2.39 +B12 C7 C37 H371 108.418 1.50 +B12 C7 C37 H372 108.418 1.50 +B12 C38 C37 H371 108.462 1.50 +B12 C38 C37 H372 108.462 1.50 +B12 H371 C37 H372 107.490 1.50 +B12 C37 C38 O39 121.175 2.80 +B12 C37 C38 N40 116.762 3.00 +B12 O39 C38 N40 122.063 1.50 +B12 C38 N40 H401 119.975 1.50 +B12 C38 N40 H402 119.975 1.50 +B12 H401 N40 H402 120.050 3.00 +B12 C7 C8 C41 114.479 1.67 +B12 C7 C8 C9 103.889 3.00 +B12 C7 C8 H8 110.439 1.50 +B12 C41 C8 C9 111.549 3.00 +B12 C41 C8 H8 109.515 1.50 +B12 C9 C8 H8 111.033 3.00 +B12 C8 C41 C42 114.209 3.00 +B12 C8 C41 H411 108.813 1.50 +B12 C8 C41 H412 108.813 1.50 +B12 C42 C41 H411 108.703 1.50 +B12 C42 C41 H412 108.703 1.50 +B12 H411 C41 H412 107.711 1.50 +B12 C41 C42 C43 113.468 3.00 +B12 C41 C42 H421 108.869 1.50 +B12 C41 C42 H422 108.869 1.50 +B12 C43 C42 H421 108.867 1.50 +B12 C43 C42 H422 108.867 1.50 +B12 H421 C42 H422 107.930 1.50 +B12 C42 C43 O44 120.409 1.50 +B12 C42 C43 N45 117.063 2.62 +B12 O44 C43 N45 122.527 1.50 +B12 C43 N45 H451 119.917 2.87 +B12 C43 N45 H452 119.917 2.87 +B12 H451 N45 H452 120.165 3.00 +B12 N22 C9 C8 113.183 1.78 +B12 N22 C9 C10 123.425 3.00 +B12 C8 C9 C10 123.392 3.00 +B12 C9 C10 C11 124.283 3.00 +B12 C9 C10 H10 117.859 2.75 +B12 C11 C10 H10 117.859 2.75 +B12 N23 C11 C10 123.534 3.00 +B12 N23 C11 C12 113.814 1.50 +B12 C10 C11 C12 122.652 2.57 +B12 C11 C12 C46 110.864 1.70 +B12 C11 C12 C47 110.864 1.70 +B12 C11 C12 C13 103.889 3.00 +B12 C46 C12 C47 109.315 1.50 +B12 C46 C12 C13 112.404 3.00 +B12 C47 C12 C13 112.404 3.00 +B12 C12 C46 H461 109.464 1.50 +B12 C12 C46 H462 109.464 1.50 +B12 C12 C46 H463 109.464 1.50 +B12 H461 C46 H462 109.332 1.58 +B12 H461 C46 H463 109.332 1.58 +B12 H462 C46 H463 109.332 1.58 +B12 C12 C47 H471 109.464 1.50 +B12 C12 C47 H472 109.464 1.50 +B12 C12 C47 H473 109.464 1.50 +B12 H471 C47 H472 109.332 1.58 +B12 H471 C47 H473 109.332 1.58 +B12 H472 C47 H473 109.332 1.58 +B12 C12 C13 C48 115.886 3.00 +B12 C12 C13 C14 103.889 3.00 +B12 C12 C13 H13 110.273 1.50 +B12 C48 C13 C14 111.549 3.00 +B12 C48 C13 H13 109.515 1.50 +B12 C14 C13 H13 111.033 3.00 +B12 C13 C48 C49 114.209 3.00 +B12 C13 C48 H481 108.813 1.50 +B12 C13 C48 H482 108.813 1.50 +B12 C49 C48 H481 108.703 1.50 +B12 C49 C48 H482 108.703 1.50 +B12 H481 C48 H482 107.711 1.50 +B12 C48 C49 C50 113.468 3.00 +B12 C48 C49 H491 108.869 1.50 +B12 C48 C49 H492 108.869 1.50 +B12 C50 C49 H491 108.867 1.50 +B12 C50 C49 H492 108.867 1.50 +B12 H491 C49 H492 107.930 1.50 +B12 C49 C50 O51 120.409 1.50 +B12 C49 C50 N52 117.063 2.62 +B12 O51 C50 N52 122.527 1.50 +B12 C50 N52 H521 119.917 2.87 +B12 C50 N52 H522 119.917 2.87 +B12 H521 N52 H522 120.165 3.00 +B12 N23 C14 C13 111.833 1.78 +B12 N23 C14 C15 123.272 1.50 +B12 C13 C14 C15 124.895 3.00 +B12 C14 C15 C53 118.925 1.50 +B12 C14 C15 C16 122.150 3.00 +B12 C53 C15 C16 118.925 1.50 +B12 C15 C53 H531 109.470 1.50 +B12 C15 C53 H532 109.470 1.50 +B12 C15 C53 H533 109.470 1.50 +B12 H531 C53 H532 109.470 1.50 +B12 H531 C53 H533 109.470 1.50 +B12 H532 C53 H533 109.470 1.50 +B12 N24 C16 C15 123.194 3.00 +B12 N24 C16 C17 112.289 2.95 +B12 C15 C16 C17 124.518 3.00 +B12 C16 C17 C54 110.864 1.70 +B12 C16 C17 C55 111.549 3.00 +B12 C16 C17 C18 103.889 3.00 +B12 C54 C17 C55 109.774 1.50 +B12 C54 C17 C18 111.996 1.50 +B12 C55 C17 C18 110.822 1.50 +B12 C17 C54 H541 109.463 1.50 +B12 C17 C54 H542 109.463 1.50 +B12 C17 C54 H543 109.463 1.50 +B12 H541 C54 H542 109.332 1.58 +B12 H541 C54 H543 109.332 1.58 +B12 H542 C54 H543 109.332 1.58 +B12 C17 C55 C56 115.629 1.50 +B12 C17 C55 H551 108.531 1.50 +B12 C17 C55 H552 108.531 1.50 +B12 C56 C55 H551 108.376 1.50 +B12 C56 C55 H552 108.376 1.50 +B12 H551 C55 H552 107.571 1.50 +B12 C55 C56 C57 113.194 3.00 +B12 C55 C56 H561 109.494 1.50 +B12 C55 C56 H562 109.494 1.50 +B12 C57 C56 H561 109.407 1.50 +B12 C57 C56 H562 109.407 1.50 +B12 H561 C56 H562 107.930 1.50 +B12 C56 C57 O58 121.526 2.07 +B12 C56 C57 N59 116.443 2.17 +B12 O58 C57 N59 122.032 1.50 +B12 C57 N59 C1P 123.276 3.00 +B12 C57 N59 H59 118.025 3.00 +B12 C1P N59 H59 118.699 1.50 +B12 C17 C18 C60 115.816 1.50 +B12 C17 C18 C19 104.595 3.00 +B12 C17 C18 H18 107.985 1.50 +B12 C60 C18 C19 114.226 3.00 +B12 C60 C18 H18 108.011 1.50 +B12 C19 C18 H18 107.700 2.40 +B12 C18 C60 C61 112.782 3.00 +B12 C18 C60 H601 108.983 1.50 +B12 C18 C60 H602 108.983 1.50 +B12 C61 C60 H601 108.950 1.50 +B12 C61 C60 H602 108.950 1.50 +B12 H601 C60 H602 107.658 1.50 +B12 C60 C61 O63 120.779 1.50 +B12 C60 C61 N62 116.858 1.50 +B12 O63 C61 N62 122.364 1.50 +B12 C61 N62 H621 119.975 1.50 +B12 C61 N62 H622 119.975 1.50 +B12 H621 N62 H622 120.050 3.00 +B12 N24 C19 C1 108.813 3.00 +B12 N24 C19 C18 104.755 3.00 +B12 N24 C19 H91 110.121 1.50 +B12 C1 C19 C18 114.334 3.00 +B12 C1 C19 H91 108.123 1.50 +B12 C18 C19 H91 110.152 2.22 +B12 N59 C1P C2P 112.555 3.00 +B12 N59 C1P H1P1 108.796 1.50 +B12 N59 C1P H1P2 108.796 1.50 +B12 C2P C1P H1P1 108.903 1.50 +B12 C2P C1P H1P2 108.903 1.50 +B12 H1P1 C1P H1P2 108.043 1.50 +B12 C1P C2P C3P 112.612 3.00 +B12 C1P C2P O3 108.543 3.00 +B12 C1P C2P H2P 108.403 3.00 +B12 C3P C2P O3 109.010 1.50 +B12 C3P C2P H2P 109.577 1.50 +B12 O3 C2P H2P 109.940 1.50 +B12 C2P C3P H3P1 109.477 1.50 +B12 C2P C3P H3P2 109.477 1.50 +B12 C2P C3P H3P3 109.477 1.50 +B12 H3P1 C3P H3P2 109.425 1.50 +B12 H3P1 C3P H3P3 109.425 1.50 +B12 H3P2 C3P H3P3 109.425 1.50 +B12 C2P O3 P 120.743 1.50 +B12 O3 P O4 108.942 3.00 +B12 O3 P O5 108.942 3.00 +B12 O3 P O2 99.698 1.50 +B12 O4 P O5 118.304 1.50 +B12 O4 P O2 109.493 3.00 +B12 O5 P O2 109.493 3.00 +B12 P O2 C3R 121.082 1.50 +B12 O2 C3R C2R 111.755 2.80 +B12 O2 C3R C4R 109.279 2.42 +B12 O2 C3R H3R 110.576 1.50 +B12 C2R C3R C4R 102.511 1.50 +B12 C2R C3R H3R 110.368 2.92 +B12 C4R C3R H3R 110.726 2.46 +B12 C3R C2R O7R 112.059 3.00 +B12 C3R C2R C1R 101.348 1.50 +B12 C3R C2R H2R 110.368 2.92 +B12 O7R C2R C1R 110.814 3.00 +B12 O7R C2R H2R 110.904 1.50 +B12 C1R C2R H2R 110.342 1.91 +B12 C2R O7R HOR7 109.217 3.00 +B12 C2R C1R O6R 106.114 1.65 +B12 C2R C1R N1B 113.836 2.21 +B12 C2R C1R H1R 109.222 1.50 +B12 O6R C1R N1B 108.593 1.50 +B12 O6R C1R H1R 109.833 2.53 +B12 N1B C1R H1R 109.130 1.50 +B12 C1R O6R C4R 109.502 2.85 +B12 C3R C4R O6R 105.543 1.50 +B12 C3R C4R C5R 114.817 2.32 +B12 C3R C4R H4R 109.150 1.50 +B12 O6R C4R C5R 109.116 1.52 +B12 O6R C4R H4R 109.120 1.50 +B12 C5R C4R H4R 108.980 1.50 +B12 C4R C5R O8R 111.425 3.00 +B12 C4R C5R H5R1 109.295 2.17 +B12 C4R C5R H5R2 109.295 2.17 +B12 O8R C5R H5R1 109.289 1.50 +B12 O8R C5R H5R2 109.289 1.50 +B12 H5R1 C5R H5R2 108.243 3.00 +B12 C5R O8R HOR8 109.004 3.00 +B12 C1R N1B C8B 126.742 3.00 +B12 C1R N1B C2B 126.845 3.00 +B12 C8B N1B C2B 106.414 1.50 +B12 N1B C8B C9B 106.420 1.50 +B12 N1B C8B C7B 132.299 1.74 +B12 C9B C8B C7B 121.281 1.50 +B12 N1B C2B N3B 112.636 1.50 +B12 N1B C2B H2B 122.941 3.00 +B12 N3B C2B H2B 124.423 1.50 +B12 C2B N3B C9B 105.259 1.50 +B12 C8B C9B N3B 109.271 3.00 +B12 C8B C9B C4B 120.181 1.50 +B12 N3B C9B C4B 130.548 1.50 +B12 C9B C4B C5B 119.252 1.50 +B12 C9B C4B H4B 120.513 1.50 +B12 C5B C4B H4B 120.235 1.50 +B12 C4B C5B C5M 119.582 1.50 +B12 C4B C5B C6B 120.222 1.50 +B12 C5M C5B C6B 120.196 1.50 +B12 C5B C5M HM51 109.570 1.50 +B12 C5B C5M HM52 109.570 1.50 +B12 C5B C5M HM53 109.570 1.50 +B12 HM51 C5M HM52 109.334 1.91 +B12 HM51 C5M HM53 109.334 1.91 +B12 HM52 C5M HM53 109.334 1.91 +B12 C5B C6B C6M 120.196 1.50 +B12 C5B C6B C7B 120.222 1.50 +B12 C6M C6B C7B 119.582 1.50 +B12 C6B C6M HM61 109.570 1.50 +B12 C6B C6M HM62 109.570 1.50 +B12 C6B C6M HM63 109.570 1.50 +B12 HM61 C6M HM62 109.334 1.91 +B12 HM61 C6M HM63 109.334 1.91 +B12 HM62 C6M HM63 109.334 1.91 +B12 C8B C7B C6B 118.842 1.50 +B12 C8B C7B H7B 120.938 1.50 +B12 C6B C7B H7B 120.219 1.50 +B12 N21 CO N22 90.06 6.12 +B12 N21 CO N23 180.0 9.02 +B12 N21 CO N24 90.06 6.12 +B12 N22 CO N23 90.06 6.12 +B12 N22 CO N24 180.0 9.02 +B12 N23 CO N24 90.06 6.12 loop_ _chem_comp_tor.comp_id @@ -949,115 +958,94 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -B12 const_37 C3 C4 N21 C1 0.000 0.0 1 -B12 sp2_sp3_20 C4 N21 C1 C20 120.000 10.0 6 -B12 sp3_sp3_115 C2 C3 C30 C31 180.000 10.0 3 -B12 sp2_sp3_26 C5 C4 C3 C30 -60.000 10.0 6 -B12 sp3_sp3_124 C3 C30 C31 C32 180.000 10.0 3 -B12 sp2_sp3_50 O34 C32 C31 C30 120.000 10.0 6 -B12 sp2_sp2_49 C31 C32 N33 H331 180.000 5 2 -B12 sp2_sp2_52 O34 C32 N33 H332 180.000 5 2 -B12 sp2_sp2_53 C3 C4 C5 C6 180.000 20 2 -B12 sp2_sp2_56 N21 C4 C5 C35 180.000 20 2 -B12 sp2_sp3_55 C4 C5 C35 H351 0.000 10.0 6 -B12 sp2_sp2_57 C35 C5 C6 C7 180.000 20 2 -B12 sp2_sp2_60 C4 C5 C6 N22 180.000 20 2 -B12 const_35 C7 C6 N22 C9 0.000 0.0 1 -B12 const_39 C8 C9 N22 C6 0.000 0.0 1 -B12 sp2_sp3_32 C5 C6 C7 C36 -60.000 10.0 6 -B12 sp3_sp3_134 H361 C36 C7 C37 -60.000 10.0 3 -B12 sp3_sp3_143 C38 C37 C7 C36 -60.000 10.0 3 -B12 sp3_sp3_74 C36 C7 C8 C41 60.000 10.0 3 -B12 sp2_sp3_62 O39 C38 C37 C7 120.000 10.0 6 -B12 sp2_sp2_61 C37 C38 N40 H401 180.000 5 2 -B12 sp2_sp2_64 O39 C38 N40 H402 180.000 5 2 -B12 sp3_sp3_151 C42 C41 C8 C7 180.000 10.0 3 -B12 sp2_sp3_38 C10 C9 C8 C41 -60.000 10.0 6 -B12 sp3_sp3_160 C8 C41 C42 C43 180.000 10.0 3 -B12 const_sp2_sp2_1 C12 C11 N23 C14 0.000 0.0 1 -B12 const_41 C13 C14 N23 C11 0.000 0.0 1 -B12 sp2_sp3_68 O44 C43 C42 C41 120.000 10.0 6 -B12 sp2_sp2_65 C42 C43 N45 H451 180.000 5 2 -B12 sp2_sp2_68 O44 C43 N45 H452 180.000 5 2 -B12 sp2_sp2_69 C11 C10 C9 C8 180.000 20 2 -B12 sp2_sp2_72 H10 C10 C9 N22 180.000 20 2 -B12 sp2_sp2_73 C9 C10 C11 C12 180.000 20 2 -B12 sp2_sp2_76 H10 C10 C11 N23 180.000 20 2 -B12 sp2_sp3_6 C10 C11 C12 C46 60.000 10.0 6 -B12 sp3_sp3_175 C47 C12 C46 H461 -60.000 10.0 3 -B12 sp3_sp3_184 C46 C12 C47 H471 -60.000 10.0 3 -B12 sp3_sp3_5 C46 C12 C13 C48 60.000 10.0 3 -B12 const_sp2_sp2_5 C17 C16 N24 C19 0.000 0.0 1 -B12 sp2_sp3_41 C16 N24 C19 C1 120.000 10.0 6 -B12 sp3_sp3_187 C12 C13 C48 C49 180.000 10.0 3 -B12 sp2_sp3_11 C15 C14 C13 C48 -60.000 10.0 6 -B12 sp3_sp3_196 C13 C48 C49 C50 180.000 10.0 3 -B12 sp2_sp3_74 O51 C50 C49 C48 120.000 10.0 6 -B12 sp2_sp2_77 C49 C50 N52 H521 180.000 5 2 -B12 sp2_sp2_80 O51 C50 N52 H522 180.000 5 2 -B12 sp2_sp2_81 C13 C14 C15 C16 180.000 20 2 -B12 sp2_sp2_84 N23 C14 C15 C53 180.000 20 2 -B12 sp2_sp3_79 C14 C15 C53 H531 0.000 10.0 6 -B12 sp2_sp2_85 C53 C15 C16 C17 180.000 20 2 -B12 sp2_sp2_88 C14 C15 C16 N24 180.000 20 2 -B12 sp2_sp3_17 C15 C16 C17 C54 -60.000 10.0 6 -B12 sp3_sp3_79 N21 C1 C20 H201 180.000 10.0 3 -B12 sp3_sp3_32 C20 C1 C2 C25 -60.000 10.0 3 -B12 sp3_sp3_91 C20 C1 C19 N24 60.000 10.0 3 -B12 sp3_sp3_208 C55 C17 C54 H541 60.000 10.0 3 -B12 sp3_sp3_217 C54 C17 C55 C56 60.000 10.0 3 -B12 sp3_sp3_14 C54 C17 C18 C60 60.000 10.0 3 -B12 sp3_sp3_223 C17 C55 C56 C57 180.000 10.0 3 -B12 sp2_sp3_86 O58 C57 C56 C55 120.000 10.0 6 -B12 sp2_sp2_89 C56 C57 N59 C1P 180.000 5 2 -B12 sp2_sp2_92 O58 C57 N59 H59 180.000 5 2 -B12 sp2_sp3_92 C57 N59 C1P C2P 120.000 10.0 6 -B12 sp3_sp3_232 C17 C18 C60 C61 180.000 10.0 3 -B12 sp3_sp3_22 C60 C18 C19 N24 180.000 10.0 3 -B12 sp2_sp3_98 O63 C61 C60 C18 120.000 10.0 6 -B12 sp2_sp2_93 C60 C61 N62 H621 180.000 5 2 -B12 sp2_sp2_96 O63 C61 N62 H622 180.000 5 2 -B12 sp3_sp3_241 N59 C1P C2P C3P 180.000 10.0 3 -B12 sp3_sp3_250 C1P C2P C3P H3P1 180.000 10.0 3 -B12 sp3_sp3_259 C1P C2P O3 P 180.000 10.0 3 -B12 sp3_sp3_264 C2P O3 P O4 60.000 10.0 3 -B12 sp3_sp3_266 C3R O2 P O3 -60.000 10.0 3 -B12 sp3_sp3_41 C25 C2 C3 C30 60.000 10.0 3 -B12 sp3_sp3_100 C26 C2 C25 H251 60.000 10.0 3 -B12 sp3_sp3_109 C25 C2 C26 C27 60.000 10.0 3 -B12 sp3_sp3_268 C2R C3R O2 P 180.000 10.0 3 -B12 sp3_sp3_50 O7R C2R C3R O2 60.000 10.0 3 -B12 sp3_sp3_275 O2 C3R C4R C5R 180.000 10.0 3 -B12 sp3_sp3_280 C3R C2R O7R HOR7 180.000 10.0 3 -B12 sp3_sp3_56 O6R C1R C2R O7R 60.000 10.0 3 -B12 sp3_sp3_64 C2R C1R O6R C4R 60.000 10.0 3 -B12 sp2_sp3_103 C8B N1B C1R C2R 150.000 10.0 6 -B12 sp3_sp3_68 C5R C4R O6R C1R 180.000 10.0 3 -B12 sp3_sp3_283 C3R C4R C5R O8R 180.000 10.0 3 -B12 sp3_sp3_292 C4R C5R O8R HOR8 180.000 10.0 3 -B12 const_sp2_sp2_7 C9B C8B N1B C2B 0.000 0.0 1 -B12 const_10 C7B C8B N1B C1R 0.000 0.0 1 -B12 const_97 N3B C2B N1B C8B 0.000 0.0 1 -B12 const_100 H2B C2B N1B C1R 0.000 0.0 1 -B12 const_11 N1B C8B C9B N3B 0.000 0.0 1 -B12 const_14 C7B C8B C9B C4B 0.000 0.0 1 -B12 const_101 C6B C7B C8B C9B 0.000 0.0 1 -B12 const_104 H7B C7B C8B N1B 0.000 0.0 1 -B12 const_17 N1B C2B N3B C9B 0.000 0.0 1 -B12 const_15 C8B C9B N3B C2B 0.000 0.0 1 -B12 const_19 C5B C4B C9B C8B 0.000 0.0 1 -B12 const_22 H4B C4B C9B N3B 0.000 0.0 1 -B12 const_23 C9B C4B C5B C6B 0.000 0.0 1 -B12 const_26 H4B C4B C5B C5M 0.000 0.0 1 -B12 sp2_sp3_109 C4B C5B C5M HM51 150.000 10.0 6 -B12 const_27 C4B C5B C6B C7B 0.000 0.0 1 -B12 const_30 C5M C5B C6B C6M 0.000 0.0 1 -B12 sp2_sp3_115 C5B C6B C6M HM61 150.000 10.0 6 -B12 const_31 C5B C6B C7B C8B 0.000 0.0 1 -B12 const_34 C6M C6B C7B H7B 0.000 0.0 1 -B12 sp2_sp3_44 O28 C27 C26 C2 120.000 10.0 6 -B12 sp2_sp2_45 C26 C27 N29 H291 180.000 5 2 -B12 sp2_sp2_48 O28 C27 N29 H292 180.000 5 2 +B12 sp2_sp2_1 C5 C4 N21 C1 180.000 5.0 1 +B12 sp2_sp3_1 C4 N21 C1 C20 120.000 20.0 6 +B12 sp3_sp3_1 C2 C3 C30 C31 180.000 10.0 3 +B12 sp2_sp3_2 C5 C4 C3 C30 -60.000 20.0 6 +B12 sp3_sp3_2 C3 C30 C31 C32 180.000 10.0 3 +B12 sp2_sp3_3 O34 C32 C31 C30 120.000 20.0 6 +B12 sp2_sp2_2 C31 C32 N33 H331 180.000 5.0 2 +B12 sp2_sp2_3 N21 C4 C5 C35 180.000 5.0 2 +B12 sp2_sp3_4 C4 C5 C35 H351 0.000 20.0 6 +B12 sp2_sp2_4 C35 C5 C6 N22 0.000 5.0 2 +B12 sp2_sp2_5 C5 C6 N22 C9 180.000 5.0 1 +B12 sp2_sp2_6 C10 C9 N22 C6 180.000 5.0 1 +B12 sp2_sp3_5 C5 C6 C7 C36 -60.000 20.0 6 +B12 sp3_sp3_3 H361 C36 C7 C37 -60.000 10.0 3 +B12 sp3_sp3_4 C38 C37 C7 C36 -60.000 10.0 3 +B12 sp3_sp3_5 C36 C7 C8 C41 60.000 10.0 3 +B12 sp2_sp3_6 O39 C38 C37 C7 120.000 20.0 6 +B12 sp2_sp2_7 C37 C38 N40 H401 180.000 5.0 2 +B12 sp3_sp3_6 C42 C41 C8 C7 180.000 10.0 3 +B12 sp2_sp3_7 C10 C9 C8 C41 -60.000 20.0 6 +B12 sp3_sp3_7 C8 C41 C42 C43 180.000 10.0 3 +B12 sp2_sp2_8 C10 C11 N23 C14 180.000 5.0 1 +B12 sp2_sp2_9 C15 C14 N23 C11 180.000 5.0 1 +B12 sp2_sp3_8 O44 C43 C42 C41 120.000 20.0 6 +B12 sp2_sp2_10 C42 C43 N45 H451 180.000 5.0 2 +B12 sp2_sp2_11 C11 C10 C9 N22 0.000 5.0 2 +B12 sp2_sp2_12 C9 C10 C11 N23 0.000 5.0 2 +B12 sp2_sp3_9 C10 C11 C12 C46 60.000 20.0 6 +B12 sp3_sp3_8 C47 C12 C46 H461 -60.000 10.0 3 +B12 sp3_sp3_9 C46 C12 C47 H471 -60.000 10.0 3 +B12 sp3_sp3_10 C46 C12 C13 C48 60.000 10.0 3 +B12 sp2_sp2_13 C15 C16 N24 C19 180.000 5.0 1 +B12 sp2_sp3_10 C16 N24 C19 C1 120.000 20.0 6 +B12 sp3_sp3_11 C12 C13 C48 C49 180.000 10.0 3 +B12 sp2_sp3_11 C15 C14 C13 C48 -60.000 20.0 6 +B12 sp3_sp3_12 C13 C48 C49 C50 180.000 10.0 3 +B12 sp2_sp3_12 O51 C50 C49 C48 120.000 20.0 6 +B12 sp2_sp2_14 C49 C50 N52 H521 180.000 5.0 2 +B12 sp2_sp2_15 N23 C14 C15 C53 180.000 5.0 2 +B12 sp2_sp3_13 C14 C15 C53 H531 0.000 20.0 6 +B12 sp2_sp2_16 C53 C15 C16 N24 0.000 5.0 2 +B12 sp2_sp3_14 C15 C16 C17 C54 -60.000 20.0 6 +B12 sp3_sp3_13 N21 C1 C20 H201 180.000 10.0 3 +B12 sp3_sp3_14 C20 C1 C2 C25 -60.000 10.0 3 +B12 sp3_sp3_15 C20 C1 C19 N24 60.000 10.0 3 +B12 sp3_sp3_16 C55 C17 C54 H541 60.000 10.0 3 +B12 sp3_sp3_17 C54 C17 C55 C56 60.000 10.0 3 +B12 sp3_sp3_18 C54 C17 C18 C60 60.000 10.0 3 +B12 sp3_sp3_19 C17 C55 C56 C57 180.000 10.0 3 +B12 sp2_sp3_15 O58 C57 C56 C55 120.000 20.0 6 +B12 sp2_sp2_17 C56 C57 N59 C1P 180.000 5.0 2 +B12 sp2_sp3_16 C57 N59 C1P C2P 120.000 20.0 6 +B12 sp3_sp3_20 C17 C18 C60 C61 180.000 10.0 3 +B12 sp3_sp3_21 C60 C18 C19 N24 180.000 10.0 3 +B12 sp2_sp3_17 O63 C61 C60 C18 120.000 20.0 6 +B12 sp2_sp2_18 C60 C61 N62 H621 180.000 5.0 2 +B12 sp3_sp3_22 N59 C1P C2P C3P 180.000 10.0 3 +B12 sp3_sp3_23 C1P C2P C3P H3P1 180.000 10.0 3 +B12 sp3_sp3_24 C1P C2P O3 P 180.000 10.0 3 +B12 sp3_sp3_25 C2P O3 P O4 60.000 10.0 3 +B12 sp3_sp3_26 C3R O2 P O3 -60.000 10.0 3 +B12 sp3_sp3_27 C25 C2 C3 C30 60.000 10.0 3 +B12 sp3_sp3_28 C26 C2 C25 H251 60.000 10.0 3 +B12 sp3_sp3_29 C25 C2 C26 C27 60.000 10.0 3 +B12 sp3_sp3_30 C2R C3R O2 P 180.000 10.0 3 +B12 sp3_sp3_31 O7R C2R C3R O2 60.000 10.0 3 +B12 sp3_sp3_32 O2 C3R C4R C5R 180.000 10.0 3 +B12 sp3_sp3_33 C3R C2R O7R HOR7 180.000 10.0 3 +B12 sp3_sp3_34 O6R C1R C2R O7R 60.000 10.0 3 +B12 sp3_sp3_35 C2R C1R O6R C4R 60.000 10.0 3 +B12 sp2_sp3_18 C8B N1B C1R C2R 150.000 20.0 6 +B12 sp3_sp3_36 C5R C4R O6R C1R 180.000 10.0 3 +B12 sp3_sp3_37 C3R C4R C5R O8R 180.000 10.0 3 +B12 sp3_sp3_38 C4R C5R O8R HOR8 180.000 10.0 3 +B12 const_0 C9B C8B N1B C1R 180.000 0.0 1 +B12 const_1 N3B C2B N1B C1R 180.000 0.0 1 +B12 const_2 N1B C8B C9B N3B 0.000 0.0 1 +B12 const_3 C6B C7B C8B N1B 180.000 0.0 1 +B12 const_4 N1B C2B N3B C9B 0.000 0.0 1 +B12 const_5 C8B C9B N3B C2B 0.000 0.0 1 +B12 const_6 C5B C4B C9B C8B 0.000 0.0 1 +B12 const_7 C9B C4B C5B C5M 180.000 0.0 1 +B12 sp2_sp3_19 C4B C5B C5M HM51 150.000 20.0 6 +B12 const_8 C5M C5B C6B C6M 0.000 0.0 1 +B12 sp2_sp3_20 C5B C6B C6M HM61 150.000 20.0 6 +B12 const_9 C6M C6B C7B C8B 180.000 0.0 1 +B12 sp2_sp3_21 O28 C27 C26 C2 120.000 20.0 6 +B12 sp2_sp2_19 C26 C27 N29 H291 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -1072,23 +1060,39 @@ B12 chir_2 C2 C1 C3 C26 positive B12 chir_3 C3 C4 C2 C30 positive B12 chir_4 C7 C6 C8 C37 positive B12 chir_5 C8 C9 C7 C41 positive -B12 chir_6 C13 C14 C12 C48 positive -B12 chir_7 C17 C16 C18 C55 negative -B12 chir_8 C18 C19 C17 C60 negative -B12 chir_9 C19 N24 C1 C18 negative -B12 chir_10 C2P O3 C1P C3P negative -B12 chir_11 P O2 O3 O5 both -B12 chir_12 C3R O2 C4R C2R positive -B12 chir_13 C2R O7R C1R C3R negative -B12 chir_14 C1R O6R N1B C2R positive -B12 chir_15 C4R O6R C3R C5R negative -B12 chir_16 C12 C11 C13 C46 both +B12 chir_6 C12 C11 C13 C46 both +B12 chir_7 C13 C14 C12 C48 positive +B12 chir_8 C17 C16 C18 C55 negative +B12 chir_9 C18 C19 C17 C60 negative +B12 chir_10 C19 N24 C1 C18 negative +B12 chir_11 C2P O3 C1P C3P negative +B12 chir_12 P O2 O3 O5 both +B12 chir_13 C3R O2 C4R C2R positive +B12 chir_14 C2R O7R C1R C3R negative +B12 chir_15 C1R O6R N1B C2R positive +B12 chir_16 C4R O6R C3R C5R negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +B12 plan-26 CO 0.060 +B12 plan-26 N21 0.060 +B12 plan-26 C1 0.060 +B12 plan-26 C4 0.060 +B12 plan-27 CO 0.060 +B12 plan-27 N22 0.060 +B12 plan-27 C6 0.060 +B12 plan-27 C9 0.060 +B12 plan-28 CO 0.060 +B12 plan-28 N23 0.060 +B12 plan-28 C11 0.060 +B12 plan-28 C14 0.060 +B12 plan-29 CO 0.060 +B12 plan-29 N24 0.060 +B12 plan-29 C16 0.060 +B12 plan-29 C19 0.060 B12 plan-1 C1R 0.020 B12 plan-1 C2B 0.020 B12 plan-1 C4B 0.020 @@ -1110,109 +1114,148 @@ B12 plan-2 H4B 0.020 B12 plan-2 H7B 0.020 B12 plan-2 N1B 0.020 B12 plan-2 N3B 0.020 -B12 plan-3 C11 0.020 -B12 plan-3 C14 0.020 -B12 plan-3 N23 0.020 -B12 plan-4 C26 0.020 +B12 plan-3 C26 0.020 +B12 plan-3 C27 0.020 +B12 plan-3 N29 0.020 +B12 plan-3 O28 0.020 B12 plan-4 C27 0.020 +B12 plan-4 H291 0.020 +B12 plan-4 H292 0.020 B12 plan-4 N29 0.020 -B12 plan-4 O28 0.020 -B12 plan-5 C27 0.020 -B12 plan-5 H291 0.020 -B12 plan-5 H292 0.020 -B12 plan-5 N29 0.020 -B12 plan-6 C31 0.020 +B12 plan-5 C31 0.020 +B12 plan-5 C32 0.020 +B12 plan-5 N33 0.020 +B12 plan-5 O34 0.020 B12 plan-6 C32 0.020 +B12 plan-6 H331 0.020 +B12 plan-6 H332 0.020 B12 plan-6 N33 0.020 -B12 plan-6 O34 0.020 -B12 plan-7 C32 0.020 -B12 plan-7 H331 0.020 -B12 plan-7 H332 0.020 -B12 plan-7 N33 0.020 -B12 plan-8 C3 0.020 +B12 plan-7 C3 0.020 +B12 plan-7 C4 0.020 +B12 plan-7 C5 0.020 +B12 plan-7 N21 0.020 +B12 plan-8 C35 0.020 B12 plan-8 C4 0.020 B12 plan-8 C5 0.020 -B12 plan-8 N21 0.020 -B12 plan-9 C35 0.020 -B12 plan-9 C4 0.020 +B12 plan-8 C6 0.020 B12 plan-9 C5 0.020 B12 plan-9 C6 0.020 -B12 plan-10 C5 0.020 -B12 plan-10 C6 0.020 -B12 plan-10 C7 0.020 -B12 plan-10 N22 0.020 -B12 plan-11 C37 0.020 +B12 plan-9 C7 0.020 +B12 plan-9 N22 0.020 +B12 plan-10 C37 0.020 +B12 plan-10 C38 0.020 +B12 plan-10 N40 0.020 +B12 plan-10 O39 0.020 B12 plan-11 C38 0.020 +B12 plan-11 H401 0.020 +B12 plan-11 H402 0.020 B12 plan-11 N40 0.020 -B12 plan-11 O39 0.020 -B12 plan-12 C38 0.020 -B12 plan-12 H401 0.020 -B12 plan-12 H402 0.020 -B12 plan-12 N40 0.020 -B12 plan-13 C42 0.020 +B12 plan-12 C42 0.020 +B12 plan-12 C43 0.020 +B12 plan-12 N45 0.020 +B12 plan-12 O44 0.020 B12 plan-13 C43 0.020 +B12 plan-13 H451 0.020 +B12 plan-13 H452 0.020 B12 plan-13 N45 0.020 -B12 plan-13 O44 0.020 -B12 plan-14 C43 0.020 -B12 plan-14 H451 0.020 -B12 plan-14 H452 0.020 -B12 plan-14 N45 0.020 +B12 plan-14 C10 0.020 +B12 plan-14 C8 0.020 +B12 plan-14 C9 0.020 +B12 plan-14 N22 0.020 B12 plan-15 C10 0.020 -B12 plan-15 C8 0.020 +B12 plan-15 C11 0.020 B12 plan-15 C9 0.020 -B12 plan-15 N22 0.020 +B12 plan-15 H10 0.020 B12 plan-16 C10 0.020 B12 plan-16 C11 0.020 -B12 plan-16 C9 0.020 -B12 plan-16 H10 0.020 -B12 plan-17 C10 0.020 -B12 plan-17 C11 0.020 -B12 plan-17 C12 0.020 -B12 plan-17 N23 0.020 -B12 plan-18 C49 0.020 +B12 plan-16 C12 0.020 +B12 plan-16 N23 0.020 +B12 plan-17 C49 0.020 +B12 plan-17 C50 0.020 +B12 plan-17 N52 0.020 +B12 plan-17 O51 0.020 B12 plan-18 C50 0.020 +B12 plan-18 H521 0.020 +B12 plan-18 H522 0.020 B12 plan-18 N52 0.020 -B12 plan-18 O51 0.020 -B12 plan-19 C50 0.020 -B12 plan-19 H521 0.020 -B12 plan-19 H522 0.020 -B12 plan-19 N52 0.020 -B12 plan-20 C13 0.020 +B12 plan-19 C13 0.020 +B12 plan-19 C14 0.020 +B12 plan-19 C15 0.020 +B12 plan-19 N23 0.020 B12 plan-20 C14 0.020 B12 plan-20 C15 0.020 -B12 plan-20 N23 0.020 -B12 plan-21 C14 0.020 +B12 plan-20 C16 0.020 +B12 plan-20 C53 0.020 B12 plan-21 C15 0.020 B12 plan-21 C16 0.020 -B12 plan-21 C53 0.020 -B12 plan-22 C15 0.020 -B12 plan-22 C16 0.020 -B12 plan-22 C17 0.020 -B12 plan-22 N24 0.020 -B12 plan-23 C56 0.020 +B12 plan-21 C17 0.020 +B12 plan-21 N24 0.020 +B12 plan-22 C56 0.020 +B12 plan-22 C57 0.020 +B12 plan-22 N59 0.020 +B12 plan-22 O58 0.020 +B12 plan-23 C1P 0.020 B12 plan-23 C57 0.020 +B12 plan-23 H59 0.020 B12 plan-23 N59 0.020 -B12 plan-23 O58 0.020 -B12 plan-24 C1P 0.020 -B12 plan-24 C57 0.020 -B12 plan-24 H59 0.020 -B12 plan-24 N59 0.020 -B12 plan-25 C60 0.020 +B12 plan-24 C60 0.020 +B12 plan-24 C61 0.020 +B12 plan-24 N62 0.020 +B12 plan-24 O63 0.020 B12 plan-25 C61 0.020 +B12 plan-25 H621 0.020 +B12 plan-25 H622 0.020 B12 plan-25 N62 0.020 -B12 plan-25 O63 0.020 -B12 plan-26 C61 0.020 -B12 plan-26 H621 0.020 -B12 plan-26 H622 0.020 -B12 plan-26 N62 0.020 loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -B12 acedrg 277 "dictionary generator" -B12 acedrg_database 12 "data source" -B12 rdkit 2019.09.1 "Chemoinformatics tool" -B12 refmac5 5.8.0425 "optimization tool" -B12 servalcat 0.4.50 'optimization tool' +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +B12 ring-1 N21 NO +B12 ring-1 C1 NO +B12 ring-1 C2 NO +B12 ring-1 C3 NO +B12 ring-1 C4 NO +B12 ring-2 N22 NO +B12 ring-2 C6 NO +B12 ring-2 C7 NO +B12 ring-2 C8 NO +B12 ring-2 C9 NO +B12 ring-3 N23 NO +B12 ring-3 C11 NO +B12 ring-3 C12 NO +B12 ring-3 C13 NO +B12 ring-3 C14 NO +B12 ring-4 N24 NO +B12 ring-4 C16 NO +B12 ring-4 C17 NO +B12 ring-4 C18 NO +B12 ring-4 C19 NO +B12 ring-5 C3R NO +B12 ring-5 C2R NO +B12 ring-5 C1R NO +B12 ring-5 O6R NO +B12 ring-5 C4R NO +B12 ring-6 N1B YES +B12 ring-6 C8B YES +B12 ring-6 C2B YES +B12 ring-6 N3B YES +B12 ring-6 C9B YES +B12 ring-7 C8B YES +B12 ring-7 C9B YES +B12 ring-7 C4B YES +B12 ring-7 C5B YES +B12 ring-7 C6B YES +B12 ring-7 C7B YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +B12 acedrg 311 'dictionary generator' +B12 'acedrg_database' 12 'data source' +B12 rdkit 2019.09.1 'Chemoinformatics tool' +B12 servalcat 0.4.93 'optimization tool' +B12 metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/B13.cif b/b/B13.cif index 38a7baf26..0b9beca49 100644 --- a/b/B13.cif +++ b/b/B13.cif @@ -7,195 +7,193 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -B13 B13 '5-HYDROXYBENZIMIDAZOLYLCOB(III)AMIDE' NON-POLYMER 177 90 . +B13 B13 5-HYDROXYBENZIMIDAZOLYLCOB(III)AMIDE NON-POLYMER 173 89 . data_comp_B13 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B13 O39 O O 0.000 0.000 0.000 0.000 -B13 C38 C C 0.000 0.530 0.460 -1.032 -B13 N40 N NH2 0.000 1.446 -0.222 -1.669 -B13 H402 H H 0.000 1.863 0.162 -2.499 -B13 H401 H H 0.000 1.724 -1.124 -1.321 -B13 C37 C CH2 0.000 0.083 1.812 -1.492 -B13 H371 H H 0.000 -0.680 2.087 -0.761 -B13 H372 H H 0.000 -0.392 1.608 -2.453 -B13 C7 C CT 0.000 1.116 3.002 -1.653 -B13 C36 C CH3 0.000 2.241 2.779 -0.561 -B13 H363 H H 0.000 3.187 2.646 -1.029 -B13 H362 H H 0.000 2.296 3.622 0.086 -B13 H361 H H 0.000 2.022 1.915 0.020 -B13 C6 C C 0.000 0.175 4.262 -1.800 -B13 C5 C C 0.000 -0.269 5.051 -0.796 -B13 C35 C CH3 0.000 -0.014 4.750 0.711 -B13 H353 H H 0.000 0.570 5.526 1.146 -B13 H352 H H 0.000 -0.938 4.684 1.233 -B13 H351 H H 0.000 0.507 3.829 0.818 -B13 N22 N N 0.000 -0.172 4.426 -3.162 -B13 CO CO CO 0.000 -1.390 5.621 -3.933 -B13 N21 N N 0.000 -1.539 6.473 -2.309 -B13 C4 C CH1 0.000 -1.063 6.216 -1.105 -B13 H4 H H 0.000 -0.153 6.789 -1.333 -B13 C3 C CH1 0.000 -1.481 7.262 -0.082 -B13 H3 H H 0.000 -1.864 6.720 0.795 -B13 C30 C CH2 0.000 -0.329 8.206 0.425 -B13 H301 H H 0.000 -0.457 9.190 -0.032 -B13 H302 H H 0.000 0.630 7.784 0.116 -B13 C31 C CH2 0.000 -0.361 8.341 1.932 -B13 H311 H H 0.000 -0.029 7.389 2.352 -B13 H312 H H 0.000 -1.398 8.522 2.221 -B13 C32 C C 0.000 0.491 9.429 2.444 -B13 O34 O O 0.000 1.268 8.967 3.296 -B13 N33 N NH2 0.000 0.398 10.686 2.036 -B13 H332 H H 0.000 1.010 11.387 2.425 -B13 H331 H H 0.000 -0.285 10.937 1.338 -B13 C2 C CT 0.000 -2.715 7.936 -0.782 -B13 C25 C CH3 0.000 -2.987 9.457 -0.397 -B13 H253 H H 0.000 -2.265 10.089 -0.857 -B13 H252 H H 0.000 -3.956 9.753 -0.724 -B13 H251 H H 0.000 -2.929 9.586 0.658 -B13 C26 C CH2 0.000 -3.981 7.058 -0.426 -B13 H261 H H 0.000 -3.677 6.026 -0.612 -B13 H262 H H 0.000 -4.745 7.347 -1.150 -B13 C27 C C 0.000 -4.542 7.175 0.979 -B13 O28 O O 0.000 -3.819 6.926 1.971 -B13 N29 N NH2 0.000 -5.805 7.533 1.116 -B13 H292 H H 0.000 -6.204 7.619 2.038 -B13 H291 H H 0.000 -6.364 7.719 0.299 -B13 C1 C CT 0.000 -2.368 7.717 -2.326 -B13 C20 C CH3 0.000 -1.420 8.838 -2.998 -B13 H203 H H 0.000 -1.445 8.760 -4.061 -B13 H202 H H 0.000 -1.746 9.815 -2.724 -B13 H201 H H 0.000 -0.412 8.716 -2.674 -B13 C8 C CH1 0.000 1.631 2.853 -3.115 -B13 H8 H H 0.000 1.766 1.803 -3.409 -B13 C41 C CH2 0.000 2.944 3.694 -3.272 -B13 H411 H H 0.000 3.407 3.621 -2.285 -B13 H412 H H 0.000 2.575 4.710 -3.425 -B13 C42 C CH2 0.000 3.971 3.360 -4.341 -B13 H421 H H 0.000 3.477 3.189 -5.299 -B13 H422 H H 0.000 4.534 2.468 -4.059 -B13 C43 C C 0.000 4.928 4.553 -4.462 -B13 O44 O O 0.000 4.532 5.698 -4.767 -B13 N45 N NH2 0.000 6.178 4.266 -4.243 -B13 H452 H H 0.000 6.435 3.322 -4.016 -B13 H451 H H 0.000 6.869 4.992 -4.303 -B13 C9 C C 0.000 0.512 3.529 -3.878 -B13 C10 C C1 0.000 0.292 3.186 -5.177 -B13 H10 H H 0.000 0.882 2.377 -5.572 -B13 C11 C CH1 0.000 -0.603 3.769 -6.026 -B13 H11 H H 0.000 0.178 4.438 -6.413 -B13 N23 N N 0.000 -1.377 4.842 -5.685 -B13 C12 C CT 0.000 -0.870 3.230 -7.441 -B13 C46 C CH3 0.000 -1.854 1.993 -7.370 -B13 H463 H H 0.000 -1.408 1.144 -7.829 -B13 H462 H H 0.000 -2.075 1.758 -6.357 -B13 H461 H H 0.000 -2.762 2.218 -7.876 -B13 C47 C CH3 0.000 0.379 2.673 -8.231 -B13 H473 H H 0.000 1.279 2.959 -7.742 -B13 H472 H H 0.000 0.338 1.611 -8.279 -B13 H471 H H 0.000 0.389 3.060 -9.221 -B13 C13 C CH1 0.000 -1.661 4.414 -8.009 -B13 H13 H H 0.000 -2.528 4.044 -8.575 -B13 C48 C CH2 0.000 -0.792 5.341 -8.920 -B13 H481 H H 0.000 0.203 4.891 -8.942 -B13 H482 H H 0.000 -0.742 6.304 -8.406 -B13 C49 C CH2 0.000 -1.294 5.551 -10.359 -B13 H491 H H 0.000 -2.222 6.127 -10.337 -B13 H492 H H 0.000 -1.481 4.580 -10.821 -B13 C50 C C 0.000 -0.247 6.305 -11.163 -B13 O51 O O 0.000 -0.052 7.519 -11.004 -B13 N52 N NH2 0.000 0.416 5.618 -12.050 -B13 H522 H H 0.000 1.118 6.074 -12.605 -B13 H521 H H 0.000 0.217 4.640 -12.168 -B13 C14 C C 0.000 -2.147 5.221 -6.777 -B13 C15 C C 0.000 -3.187 6.154 -6.768 -B13 C53 C CH3 0.000 -4.002 6.425 -8.014 -B13 H533 H H 0.000 -3.353 6.609 -8.832 -B13 H532 H H 0.000 -4.610 5.584 -8.232 -B13 H531 H H 0.000 -4.619 7.273 -7.859 -B13 C16 C CH1 0.000 -3.495 6.838 -5.555 -B13 H16 H H 0.000 -2.859 7.682 -5.855 -B13 N24 N NT 0.000 -2.786 6.677 -4.452 -B13 C19 C CH1 0.000 -3.468 7.327 -3.306 -B13 H19 H H 0.000 -4.113 6.581 -2.820 -B13 C18 C CH1 0.000 -4.372 8.412 -3.942 -B13 H18 H H 0.000 -3.710 9.267 -4.141 -B13 C60 C CH2 0.000 -5.513 8.969 -3.054 -B13 H601 H H 0.000 -5.566 8.240 -2.243 -B13 H602 H H 0.000 -6.391 8.864 -3.695 -B13 C61 C C 0.000 -5.475 10.324 -2.493 -B13 O63 O O 0.000 -6.073 10.603 -1.419 -B13 N62 N NH2 0.000 -4.774 11.202 -3.168 -B13 H622 H H 0.000 -4.307 10.921 -4.014 -B13 H621 H H 0.000 -4.709 12.149 -2.835 -B13 C17 C CT 0.000 -4.733 7.823 -5.350 -B13 C54 C CH3 0.000 -6.000 6.926 -5.310 -B13 H543 H H 0.000 -5.785 5.981 -5.742 -B13 H542 H H 0.000 -6.310 6.786 -4.305 -B13 H541 H H 0.000 -6.784 7.387 -5.856 -B13 C55 C CH2 0.000 -5.046 8.985 -6.399 -B13 H551 H H 0.000 -5.806 9.603 -5.917 -B13 H552 H H 0.000 -5.485 8.477 -7.260 -B13 C56 C CH2 0.000 -3.888 9.869 -6.862 -B13 H561 H H 0.000 -2.971 9.278 -6.913 -B13 H562 H H 0.000 -3.750 10.693 -6.160 -B13 C57 C C 0.000 -4.208 10.417 -8.222 -B13 O58 O O 0.000 -3.892 9.825 -9.263 -B13 N59 N NH1 0.000 -4.855 11.557 -8.233 -B13 HN59 H H 0.000 -5.089 12.022 -7.368 -B13 C1P C CH2 0.000 -5.233 12.148 -9.523 -B13 H1P1 H H 0.000 -6.180 12.672 -9.383 -B13 H1P2 H H 0.000 -5.372 11.332 -10.234 -B13 C2P C CH1 0.000 -4.198 13.109 -10.054 -B13 H2P H H 0.000 -3.352 12.568 -10.498 -B13 C3P C CH3 0.000 -4.861 14.000 -11.071 -B13 H3P3 H H 0.000 -4.128 14.377 -11.734 -B13 H3P2 H H 0.000 -5.577 13.440 -11.612 -B13 H3P1 H H 0.000 -5.337 14.803 -10.574 -B13 O3 O O2 0.000 -3.779 13.890 -8.970 -B13 P P P 0.000 -2.360 14.614 -8.828 -B13 O5 O OP -0.500 -2.325 15.367 -7.550 -B13 O4 O OP -0.500 -1.409 13.496 -9.038 -B13 O2 O O2 0.000 -2.398 15.654 -10.073 -B13 C3R C CH1 0.000 -3.111 16.902 -10.049 -B13 H3R H H 0.000 -4.120 16.789 -9.628 -B13 C2R C CH1 0.000 -2.405 18.071 -9.481 -B13 H2R H H 0.000 -3.191 18.836 -9.414 -B13 O7R O OH1 0.000 -1.819 18.108 -8.233 -B13 HO7R H H 0.000 -1.260 17.330 -8.128 -B13 C1R C CH1 0.000 -1.540 18.549 -10.681 -B13 H1R H H 0.000 -1.916 19.549 -10.936 -B13 O6R O O2 0.000 -1.838 17.720 -11.820 -B13 C4R C CH1 0.000 -3.154 17.294 -11.564 -B13 H4R H H 0.000 -2.939 16.266 -11.889 -B13 C5R C CH2 0.000 -4.102 17.393 -12.317 -B13 H5R H H 0.000 -4.752 16.545 -12.096 -B13 H1 H H 0.000 -3.697 17.288 -13.326 -B13 O8R O OH1 0.000 -4.923 18.720 -12.220 -B13 HO8R H H 0.000 -5.080 18.969 -11.288 -B13 N1B N NT 0.000 -0.056 18.733 -10.381 -B13 C8B C CR56 0.000 0.864 19.662 -10.745 -B13 C9B C CR56 0.000 2.125 19.014 -10.744 -B13 N3B N NRD5 0.000 1.936 17.681 -10.422 -B13 C2B C CR15 0.000 0.635 17.505 -10.233 -B13 H2B H H 0.000 0.167 16.557 -9.998 -B13 C7B C CR16 0.000 0.674 21.039 -11.016 -B13 H7B H H 0.000 -0.305 21.502 -10.986 -B13 C6B C CR16 0.000 1.815 21.754 -11.321 -B13 H6B H H 0.000 1.729 22.810 -11.544 -B13 C5B C CR6 0.000 3.130 21.131 -11.351 -B13 O5B O OH1 0.000 4.336 21.975 -11.692 -B13 HO5B H H 0.000 5.149 21.622 -11.276 -B13 C4B C CR16 0.000 3.292 19.762 -11.059 -B13 H4B H H 0.000 4.270 19.297 -11.075 +B13 CO CO CO CO 1.00 36.236 123.748 48.317 +B13 O5 O5 O O 0 34.028 127.651 38.590 +B13 P P P P 0 35.503 127.453 38.489 +B13 O4 O4 O OP -1 36.334 127.850 39.664 +B13 O2 O2 O O2 0 36.076 128.230 37.199 +B13 C3R C3R C CH1 0 35.463 128.141 35.912 +B13 C4R C4R C CH1 0 36.565 128.210 34.844 +B13 C5R C5R C CH2 0 36.502 127.193 33.719 +B13 O8R O8R O OH1 0 35.387 127.382 32.862 +B13 O6R O6R O O2 0 36.486 129.534 34.278 +B13 C1R C1R C CH1 0 35.366 130.275 34.764 +B13 N1B N1B N NR5 0 35.878 131.469 35.436 +B13 C2B C2B C CR15 0 36.659 131.515 36.545 +B13 N3B N3B N NRD5 0 36.972 132.734 36.913 +B13 C9B C9B C CR56 0 36.381 133.571 35.975 +B13 C4B C4B C CR16 0 36.389 134.964 35.862 +B13 C5B C5B C CR6 0 35.708 135.534 34.808 +B13 O5B O5B O OH1 0 35.732 136.902 34.716 +B13 C6B C6B C CR16 0 35.021 134.740 33.876 +B13 C7B C7B C CR16 0 35.005 133.370 33.980 +B13 C8B C8B C CR56 0 35.694 132.784 35.040 +B13 C2R C2R C CH1 0 34.511 129.311 35.587 +B13 O7R O7R O OH1 0 33.973 129.896 36.758 +B13 O3 O3 O O2 0 35.744 125.943 38.051 +B13 C2P C2P C CH1 0 37.004 125.243 38.251 +B13 C3P C3P C CH3 0 37.768 125.226 36.946 +B13 C1P C1P C CH2 0 36.654 123.866 38.800 +B13 N59 N59 N NH1 0 36.178 123.893 40.178 +B13 C57 C57 C C 0 36.952 123.834 41.277 +B13 O58 O58 O O 0 38.191 123.802 41.222 +B13 C56 C56 C CH2 0 36.269 123.790 42.626 +B13 C55 C55 C CH2 0 35.762 122.381 42.990 +B13 C17 C17 C CT 0 35.404 122.071 44.481 +B13 C54 C54 C CH3 0 35.273 120.524 44.645 +B13 C18 C18 C CH1 0 34.086 122.849 44.892 +B13 C60 C60 C CH2 0 32.725 122.315 44.352 +B13 C61 C61 C C 0 31.822 123.231 43.528 +B13 N62 N62 N NH2 0 32.340 123.895 42.494 +B13 O63 O63 O O 0 30.611 123.281 43.770 +B13 C19 C19 C CH1 0 34.258 123.051 46.428 +B13 C1 C1 C CT 0 33.595 124.205 47.222 +B13 C2 C2 C CT 0 32.072 124.032 47.804 +B13 C3 C3 C CH1 0 32.196 124.717 49.222 +B13 C4 C4 C CR5 0 33.648 124.416 49.603 +B13 C5 C5 C C 0 34.189 124.290 50.898 +B13 C35 C35 C CH3 0 33.237 123.932 52.040 +B13 C30 C30 C CH2 0 31.857 126.223 49.472 +B13 C31 C31 C CH2 0 30.480 126.522 50.088 +B13 C32 C32 C C 0 29.922 127.888 49.737 +B13 N33 N33 N NH2 0 29.103 127.991 48.696 +B13 O34 O34 O O 0 30.235 128.870 50.420 +B13 C26 C26 C CH2 0 31.606 122.543 48.074 +B13 C27 C27 C C 0 30.194 122.274 48.590 +B13 N29 N29 N NH2 0 29.224 122.003 47.717 +B13 O28 O28 O O 0 29.976 122.254 49.807 +B13 C25 C25 C CH3 0 31.024 124.678 46.872 +B13 C20 C20 C CH3 0 34.060 125.561 46.664 +B13 N21 N21 N NRD5 1 34.340 124.173 48.508 +B13 N24 N24 N NRD5 -1 35.744 123.110 46.533 +B13 C16 C16 C CR5 0 36.431 122.565 45.542 +B13 C15 C15 C C 0 37.880 122.495 45.636 +B13 C53 C53 C CH3 0 38.683 121.681 44.617 +B13 C14 C14 C CR5 0 38.636 123.188 46.626 +B13 N23 N23 N NRD5 1 38.093 123.673 47.792 +B13 C13 C13 C CH1 0 40.143 123.486 46.630 +B13 C48 C48 C CH2 0 40.401 124.685 45.670 +B13 C49 C49 C CH2 0 41.638 124.553 44.767 +B13 C50 C50 C C 0 42.166 125.862 44.208 +B13 N52 N52 N NH2 0 43.307 126.349 44.683 +B13 O51 O51 O O 0 41.533 126.443 43.318 +B13 C12 C12 C CT 0 40.480 123.530 48.150 +B13 C46 C46 C CH3 0 40.761 122.115 48.712 +B13 C47 C47 C CH3 0 41.655 124.454 48.556 +B13 C11 C11 C CR5 0 39.111 124.007 48.651 +B13 C10 C10 C C1 0 38.888 124.599 49.895 +B13 C9 C9 C CR5 0 37.701 124.851 50.555 +B13 N22 N22 N NRD5 1 36.478 124.479 50.121 +B13 C8 C8 C CH1 0 37.628 125.636 51.856 +B13 C41 C41 C CH2 0 37.758 127.153 51.525 +B13 C42 C42 C CH2 0 39.174 127.736 51.650 +B13 C43 C43 C C 0 39.271 129.188 51.222 +B13 N45 N45 N NH2 0 39.056 130.131 52.132 +B13 O44 O44 O O 0 39.547 129.462 50.049 +B13 C7 C7 C CT 0 36.298 125.038 52.441 +B13 C6 C6 C CR5 0 35.562 124.582 51.153 +B13 C36 C36 C CH3 0 35.486 126.054 53.281 +B13 C37 C37 C CH2 0 36.674 123.779 53.313 +B13 C38 C38 C C 0 37.229 123.969 54.717 +B13 O39 O39 O O 0 36.450 123.964 55.677 +B13 N40 N40 N NH2 0 38.543 124.099 54.894 +B13 H3R H3R H H 0 34.952 127.300 35.837 +B13 H4R H4R H H 0 37.444 128.115 35.290 +B13 H1 H1 H H 0 36.467 126.290 34.098 +B13 H5R H5R H H 0 37.324 127.256 33.192 +B13 HO8R HO8R H H 0 35.402 126.791 32.257 +B13 H1R H1R H H 0 34.837 130.556 33.971 +B13 H2B H2B H H 0 36.923 130.742 37.006 +B13 H4B H4B H H 0 36.855 135.498 36.491 +B13 HO5B HO5B H H 0 35.286 137.167 34.031 +B13 H6B H6B H H 0 34.562 135.154 33.166 +B13 H7B H7B H H 0 34.541 132.849 33.348 +B13 H2R H2R H H 0 33.782 128.956 35.017 +B13 HO7R HO7R H H 0 33.357 130.435 36.565 +B13 H2P H2P H H 0 37.549 125.702 38.944 +B13 H3P1 H3P1 H H 0 38.592 124.722 37.055 +B13 H3P2 H3P2 H H 0 37.981 126.137 36.685 +B13 H3P3 H3P3 H H 0 37.224 124.811 36.254 +B13 H1P1 H1P1 H H 0 37.449 123.284 38.750 +B13 H1P2 H1P2 H H 0 35.953 123.469 38.232 +B13 HN59 HN59 H H 0 35.312 123.955 40.303 +B13 H561 H561 H H 0 35.522 124.405 42.621 +B13 H562 H562 H H 0 36.892 124.094 43.300 +B13 H551 H551 H H 0 36.441 121.744 42.695 +B13 H552 H552 H H 0 34.971 122.208 42.441 +B13 H541 H541 H H 0 34.896 120.309 45.520 +B13 H542 H542 H H 0 36.147 120.111 44.575 +B13 H543 H543 H H 0 34.698 120.155 43.948 +B13 H18 H18 H H 0 34.173 123.770 44.530 +B13 H601 H601 H H 0 32.203 121.993 45.105 +B13 H602 H602 H H 0 32.897 121.538 43.796 +B13 H621 H621 H H 0 31.835 124.464 42.037 +B13 H622 H622 H H 0 33.172 123.752 42.227 +B13 H19 H19 H H 0 33.967 122.212 46.848 +B13 H3 H3 H H 0 31.646 124.197 49.843 +B13 H351 H351 H H 0 32.633 123.230 51.753 +B13 H352 H352 H H 0 32.724 124.717 52.291 +B13 H353 H353 H H 0 33.737 123.617 52.807 +B13 H301 H301 H H 0 31.929 126.714 48.624 +B13 H302 H302 H H 0 32.540 126.597 50.076 +B13 H311 H311 H H 0 30.555 126.459 51.052 +B13 H312 H312 H H 0 29.849 125.846 49.799 +B13 H331 H331 H H 0 28.767 128.785 48.486 +B13 H332 H332 H H 0 28.881 127.286 48.200 +B13 H261 H261 H H 0 32.239 122.130 48.713 +B13 H262 H262 H H 0 31.694 122.035 47.232 +B13 H291 H291 H H 0 28.401 121.840 48.005 +B13 H292 H292 H H 0 29.391 121.988 46.842 +B13 H251 H251 H H 0 30.168 124.752 47.333 +B13 H252 H252 H H 0 30.908 124.129 46.082 +B13 H253 H253 H H 0 31.308 125.567 46.601 +B13 H201 H201 H H 0 33.747 126.281 47.230 +B13 H202 H202 H H 0 33.698 125.696 45.768 +B13 H203 H203 H H 0 35.036 125.602 46.627 +B13 H531 H531 H H 0 38.106 121.092 44.114 +B13 H532 H532 H H 0 39.344 121.142 45.078 +B13 H533 H533 H H 0 39.132 122.285 44.004 +B13 H13 H13 H H 0 40.605 122.697 46.243 +B13 H481 H481 H H 0 40.483 125.511 46.196 +B13 H482 H482 H H 0 39.615 124.795 45.086 +B13 H491 H491 H H 0 41.412 123.974 44.024 +B13 H492 H492 H H 0 42.347 124.121 45.266 +B13 H521 H521 H H 0 43.621 127.111 44.354 +B13 H522 H522 H H 0 43.770 125.938 45.322 +B13 H461 H461 H H 0 41.569 121.747 48.299 +B13 H462 H462 H H 0 40.005 121.526 48.522 +B13 H463 H463 H H 0 40.888 122.163 49.681 +B13 H471 H471 H H 0 41.840 124.360 49.513 +B13 H472 H472 H H 0 41.420 125.382 48.373 +B13 H473 H473 H H 0 42.455 124.216 48.046 +B13 H10 H10 H H 0 39.655 124.857 50.378 +B13 H8 H8 H H 0 38.401 125.368 52.419 +B13 H411 H411 H H 0 37.176 127.669 52.118 +B13 H412 H412 H H 0 37.442 127.306 50.604 +B13 H421 H421 H H 0 39.780 127.212 51.106 +B13 H422 H422 H H 0 39.463 127.662 52.571 +B13 H451 H451 H H 0 39.112 130.984 51.894 +B13 H452 H452 H H 0 38.855 129.932 52.976 +B13 H361 H361 H H 0 36.078 126.522 53.903 +B13 H362 H362 H H 0 34.802 125.590 53.797 +B13 H363 H363 H H 0 35.054 126.700 52.690 +B13 H371 H371 H H 0 37.315 123.243 52.819 +B13 H372 H372 H H 0 35.878 123.235 53.396 +B13 H401 H401 H H 0 38.868 124.233 55.708 +B13 H402 H402 H H 0 39.101 124.035 54.206 loop_ _chem_comp_tree.comp_id @@ -203,391 +201,567 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -B13 O39 n/a C38 START -B13 C38 O39 C37 . -B13 N40 C38 H401 . -B13 H402 N40 . . -B13 H401 N40 . . -B13 C37 C38 C7 . -B13 H371 C37 . . -B13 H372 C37 . . -B13 C7 C37 C8 . -B13 C36 C7 H361 . -B13 H363 C36 . . -B13 H362 C36 . . -B13 H361 C36 . . -B13 C6 C7 N22 . -B13 C5 C6 C35 . -B13 C35 C5 H351 . -B13 H353 C35 . . -B13 H352 C35 . . -B13 H351 C35 . . -B13 N22 C6 CO . -B13 CO N22 N21 . -B13 N21 CO C1 . -B13 C4 N21 C3 . -B13 H4 C4 . . -B13 C3 C4 C2 . -B13 H3 C3 . . -B13 C30 C3 C31 . -B13 H301 C30 . . -B13 H302 C30 . . -B13 C31 C30 C32 . -B13 H311 C31 . . -B13 H312 C31 . . -B13 C32 C31 N33 . -B13 O34 C32 . . -B13 N33 C32 H331 . -B13 H332 N33 . . -B13 H331 N33 . . -B13 C2 C3 C26 . -B13 C25 C2 H251 . -B13 H253 C25 . . -B13 H252 C25 . . -B13 H251 C25 . . -B13 C26 C2 C27 . -B13 H261 C26 . . -B13 H262 C26 . . -B13 C27 C26 N29 . -B13 O28 C27 . . -B13 N29 C27 H291 . -B13 H292 N29 . . -B13 H291 N29 . . -B13 C1 N21 C20 . -B13 C20 C1 H201 . -B13 H203 C20 . . -B13 H202 C20 . . -B13 H201 C20 . . -B13 C8 C7 C9 . -B13 H8 C8 . . -B13 C41 C8 C42 . -B13 H411 C41 . . -B13 H412 C41 . . -B13 C42 C41 C43 . -B13 H421 C42 . . -B13 H422 C42 . . -B13 C43 C42 N45 . -B13 O44 C43 . . -B13 N45 C43 H451 . -B13 H452 N45 . . -B13 H451 N45 . . -B13 C9 C8 C10 . -B13 C10 C9 C11 . -B13 H10 C10 . . -B13 C11 C10 C12 . -B13 H11 C11 . . -B13 N23 C11 . . -B13 C12 C11 C13 . -B13 C46 C12 H461 . -B13 H463 C46 . . -B13 H462 C46 . . -B13 H461 C46 . . -B13 C47 C12 H471 . -B13 H473 C47 . . -B13 H472 C47 . . -B13 H471 C47 . . -B13 C13 C12 C14 . -B13 H13 C13 . . -B13 C48 C13 C49 . -B13 H481 C48 . . -B13 H482 C48 . . -B13 C49 C48 C50 . -B13 H491 C49 . . -B13 H492 C49 . . -B13 C50 C49 N52 . -B13 O51 C50 . . -B13 N52 C50 H521 . -B13 H522 N52 . . -B13 H521 N52 . . -B13 C14 C13 C15 . -B13 C15 C14 C16 . -B13 C53 C15 H531 . -B13 H533 C53 . . -B13 H532 C53 . . -B13 H531 C53 . . -B13 C16 C15 C17 . -B13 H16 C16 . . -B13 N24 C16 C19 . -B13 C19 N24 C18 . -B13 H19 C19 . . -B13 C18 C19 C60 . -B13 H18 C18 . . -B13 C60 C18 C61 . -B13 H601 C60 . . -B13 H602 C60 . . -B13 C61 C60 N62 . -B13 O63 C61 . . -B13 N62 C61 H621 . -B13 H622 N62 . . -B13 H621 N62 . . -B13 C17 C16 C55 . -B13 C54 C17 H541 . -B13 H543 C54 . . -B13 H542 C54 . . -B13 H541 C54 . . -B13 C55 C17 C56 . -B13 H551 C55 . . -B13 H552 C55 . . -B13 C56 C55 C57 . -B13 H561 C56 . . -B13 H562 C56 . . -B13 C57 C56 N59 . -B13 O58 C57 . . -B13 N59 C57 C1P . -B13 HN59 N59 . . -B13 C1P N59 C2P . -B13 H1P1 C1P . . -B13 H1P2 C1P . . -B13 C2P C1P O3 . -B13 H2P C2P . . -B13 C3P C2P H3P1 . -B13 H3P3 C3P . . -B13 H3P2 C3P . . -B13 H3P1 C3P . . -B13 O3 C2P P . -B13 P O3 O2 . -B13 O5 P . . -B13 O4 P . . -B13 O2 P C3R . -B13 C3R O2 C2R . -B13 H3R C3R . . -B13 C2R C3R C1R . -B13 H2R C2R . . -B13 O7R C2R HO7R . -B13 HO7R O7R . . -B13 C1R C2R N1B . -B13 H1R C1R . . -B13 O6R C1R C4R . -B13 C4R O6R C5R . -B13 H4R C4R . . -B13 C5R C4R O8R . -B13 H5R C5R . . -B13 H1 C5R . . -B13 O8R C5R HO8R . -B13 HO8R O8R . . -B13 N1B C1R C8B . -B13 C8B N1B C7B . -B13 C9B C8B N3B . -B13 N3B C9B C2B . -B13 C2B N3B H2B . -B13 H2B C2B . . -B13 C7B C8B C6B . -B13 H7B C7B . . -B13 C6B C7B C5B . -B13 H6B C6B . . -B13 C5B C6B C4B . -B13 O5B C5B HO5B . -B13 HO5B O5B . . -B13 C4B C5B H4B . -B13 H4B C4B . END -B13 C3R C4R . ADD -B13 N1B C2B . ADD -B13 C9B C4B . ADD -B13 C17 C18 . ADD -B13 C19 C1 . ADD -B13 C1 C2 . ADD -B13 C4 C5 . ADD -B13 N24 CO . ADD -B13 CO N23 . ADD -B13 C14 N23 . ADD -B13 C9 N22 . ADD +B13 O39 n/a C38 START +B13 C38 O39 C37 . +B13 N40 C38 H401 . +B13 H402 N40 . . +B13 H401 N40 . . +B13 C37 C38 C7 . +B13 H371 C37 . . +B13 H372 C37 . . +B13 C7 C37 C8 . +B13 C36 C7 H361 . +B13 H363 C36 . . +B13 H362 C36 . . +B13 H361 C36 . . +B13 C6 C7 N22 . +B13 C5 C6 C35 . +B13 C35 C5 H351 . +B13 H353 C35 . . +B13 H352 C35 . . +B13 H351 C35 . . +B13 N22 C6 CO . +B13 CO N22 N21 . +B13 N21 CO C1 . +B13 C4 N21 C3 . +B13 H4 C4 . . +B13 C3 C4 C2 . +B13 H3 C3 . . +B13 C30 C3 C31 . +B13 H301 C30 . . +B13 H302 C30 . . +B13 C31 C30 C32 . +B13 H311 C31 . . +B13 H312 C31 . . +B13 C32 C31 N33 . +B13 O34 C32 . . +B13 N33 C32 H331 . +B13 H332 N33 . . +B13 H331 N33 . . +B13 C2 C3 C26 . +B13 C25 C2 H251 . +B13 H253 C25 . . +B13 H252 C25 . . +B13 H251 C25 . . +B13 C26 C2 C27 . +B13 H261 C26 . . +B13 H262 C26 . . +B13 C27 C26 N29 . +B13 O28 C27 . . +B13 N29 C27 H291 . +B13 H292 N29 . . +B13 H291 N29 . . +B13 C1 N21 C20 . +B13 C20 C1 H201 . +B13 H203 C20 . . +B13 H202 C20 . . +B13 H201 C20 . . +B13 C8 C7 C9 . +B13 H8 C8 . . +B13 C41 C8 C42 . +B13 H411 C41 . . +B13 H412 C41 . . +B13 C42 C41 C43 . +B13 H421 C42 . . +B13 H422 C42 . . +B13 C43 C42 N45 . +B13 O44 C43 . . +B13 N45 C43 H451 . +B13 H452 N45 . . +B13 H451 N45 . . +B13 C9 C8 C10 . +B13 C10 C9 C11 . +B13 H10 C10 . . +B13 C11 C10 C12 . +B13 H11 C11 . . +B13 N23 C11 . . +B13 C12 C11 C13 . +B13 C46 C12 H461 . +B13 H463 C46 . . +B13 H462 C46 . . +B13 H461 C46 . . +B13 C47 C12 H471 . +B13 H473 C47 . . +B13 H472 C47 . . +B13 H471 C47 . . +B13 C13 C12 C14 . +B13 H13 C13 . . +B13 C48 C13 C49 . +B13 H481 C48 . . +B13 H482 C48 . . +B13 C49 C48 C50 . +B13 H491 C49 . . +B13 H492 C49 . . +B13 C50 C49 N52 . +B13 O51 C50 . . +B13 N52 C50 H521 . +B13 H522 N52 . . +B13 H521 N52 . . +B13 C14 C13 C15 . +B13 C15 C14 C16 . +B13 C53 C15 H531 . +B13 H533 C53 . . +B13 H532 C53 . . +B13 H531 C53 . . +B13 C16 C15 C17 . +B13 H16 C16 . . +B13 N24 C16 C19 . +B13 C19 N24 C18 . +B13 H19 C19 . . +B13 C18 C19 C60 . +B13 H18 C18 . . +B13 C60 C18 C61 . +B13 H601 C60 . . +B13 H602 C60 . . +B13 C61 C60 N62 . +B13 O63 C61 . . +B13 N62 C61 H621 . +B13 H622 N62 . . +B13 H621 N62 . . +B13 C17 C16 C55 . +B13 C54 C17 H541 . +B13 H543 C54 . . +B13 H542 C54 . . +B13 H541 C54 . . +B13 C55 C17 C56 . +B13 H551 C55 . . +B13 H552 C55 . . +B13 C56 C55 C57 . +B13 H561 C56 . . +B13 H562 C56 . . +B13 C57 C56 N59 . +B13 O58 C57 . . +B13 N59 C57 C1P . +B13 HN59 N59 . . +B13 C1P N59 C2P . +B13 H1P1 C1P . . +B13 H1P2 C1P . . +B13 C2P C1P O3 . +B13 H2P C2P . . +B13 C3P C2P H3P1 . +B13 H3P3 C3P . . +B13 H3P2 C3P . . +B13 H3P1 C3P . . +B13 O3 C2P P . +B13 P O3 O2 . +B13 O5 P . . +B13 O4 P . . +B13 O2 P C3R . +B13 C3R O2 C2R . +B13 H3R C3R . . +B13 C2R C3R C1R . +B13 H2R C2R . . +B13 O7R C2R HO7R . +B13 HO7R O7R . . +B13 C1R C2R N1B . +B13 H1R C1R . . +B13 O6R C1R C4R . +B13 C4R O6R C5R . +B13 H4R C4R . . +B13 C5R C4R O8R . +B13 H5R C5R . . +B13 H1 C5R . . +B13 O8R C5R HO8R . +B13 HO8R O8R . . +B13 N1B C1R C8B . +B13 C8B N1B C7B . +B13 C9B C8B N3B . +B13 N3B C9B C2B . +B13 C2B N3B H2B . +B13 H2B C2B . . +B13 C7B C8B C6B . +B13 H7B C7B . . +B13 C6B C7B C5B . +B13 H6B C6B . . +B13 C5B C6B C4B . +B13 O5B C5B HO5B . +B13 HO5B O5B . . +B13 C4B C5B H4B . +B13 H4B C4B . END +B13 C3R C4R . ADD +B13 N1B C2B . ADD +B13 C9B C4B . ADD +B13 C17 C18 . ADD +B13 C19 C1 . ADD +B13 C1 C2 . ADD +B13 C4 C5 . ADD +B13 N24 CO . ADD +B13 CO N23 . ADD +B13 C14 N23 . ADD +B13 C9 N22 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +B13 O5 O(PO3) +B13 P P(OC[5])(OC)(O)2 +B13 O4 O(PO3) +B13 O2 O(C[5]C[5]2H)(PO3) +B13 C3R C[5](C[5]C[5]HO)(C[5]O[5]CH)(OP)(H){1|H<1>,1|N<3>} +B13 C4R C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +B13 C5R C(C[5]C[5]O[5]H)(OH)(H)2 +B13 O8R O(CC[5]HH)(H) +B13 O6R O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +B13 C1R C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>,3|H<1>} +B13 N1B N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|O<2>,2|C<3>,2|C<4>,2|H<1>} +B13 C2B C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>} +B13 N3B N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>} +B13 C9B C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|O<2>,2|H<1>} +B13 C4B C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]O)(H){1|H<1>,1|N<3>,2|C<3>} +B13 C5B C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(OH){1|C<3>,1|H<1>,1|N<2>} +B13 O5B O(C[6a]C[6a]2)(H) +B13 C6B C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +B13 C7B C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>} +B13 C8B C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,4|H<1>} +B13 C2R C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +B13 O7R O(C[5]C[5]2H)(H) +B13 O3 O(CCCH)(PO3) +B13 C2P C(CHHN)(CH3)(OP)(H) +B13 C3P C(CCHO)(H)3 +B13 C1P C(CCHO)(NCH)(H)2 +B13 N59 N(CCHH)(CCO)(H) +B13 C57 C(CCHH)(NCH)(O) +B13 O58 O(CCN) +B13 C56 C(CC[5]HH)(CNO)(H)2 +B13 C55 C(C[5]C[5]2C)(CCHH)(H)2 +B13 C17 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<4>,1|H<1>} +B13 C54 C(C[5]C[5]2C)(H)3 +B13 C18 C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H){1|C<3>,1|N<2>,2|C<4>} +B13 C60 C(C[5]C[5]2H)(CNO)(H)2 +B13 C61 C(CC[5]HH)(NHH)(O) +B13 N62 N(CCO)(H)2 +B13 O63 O(CCN) +B13 C19 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(N[5]C[5])(H){2|C<3>,5|C<4>} +B13 C1 C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5])(CH3){2|C<3>,2|H<1>,3|C<4>} +B13 C2 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +B13 C3 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){2|C<4>} +B13 C4 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){4|C<4>} +B13 C5 C(C[5]C[5]N[5])2(CH3) +B13 C35 C(CC[5]2)(H)3 +B13 C30 C(C[5]C[5]2H)(CCHH)(H)2 +B13 C31 C(CC[5]HH)(CNO)(H)2 +B13 C32 C(CCHH)(NHH)(O) +B13 N33 N(CCO)(H)2 +B13 O34 O(CCN) +B13 C26 C(C[5]C[5]2C)(CNO)(H)2 +B13 C27 C(CC[5]HH)(NHH)(O) +B13 N29 N(CCO)(H)2 +B13 O28 O(CCN) +B13 C25 C(C[5]C[5]2C)(H)3 +B13 C20 C(C[5]C[5]2N[5])(H)3 +B13 N21 N[5](C[5]C[5]2C)(C[5]C[5]C){1|N<2>,2|H<1>,4|C<4>} +B13 N24 N[5](C[5]C[5]2H)(C[5]C[5]C){1|H<1>,1|N<2>,5|C<4>} +B13 C16 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){2|C<4>,2|H<1>} +B13 C15 C(C[5]C[5]N[5])2(CH3) +B13 C53 C(CC[5]2)(H)3 +B13 C14 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){1|C<3>,2|C<4>} +B13 N23 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +B13 C13 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +B13 C48 C(C[5]C[5]2H)(CCHH)(H)2 +B13 C49 C(CC[5]HH)(CNO)(H)2 +B13 C50 C(CCHH)(NHH)(O) +B13 N52 N(CCO)(H)2 +B13 O51 O(CCN) +B13 C12 C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)2{1|C<3>} +B13 C46 C(C[5]C[5]2C)(H)3 +B13 C47 C(C[5]C[5]2C)(H)3 +B13 C11 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>,1|H<1>} +B13 C10 C(C[5]C[5]N[5])2(H) +B13 C9 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]H){1|C<3>,2|C<4>} +B13 N22 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +B13 C8 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +B13 C41 C(C[5]C[5]2H)(CCHH)(H)2 +B13 C42 C(CC[5]HH)(CNO)(H)2 +B13 C43 C(CCHH)(NHH)(O) +B13 N45 N(CCO)(H)2 +B13 O44 O(CCN) +B13 C7 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +B13 C6 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){1|C<3>,1|C<4>,1|H<1>} +B13 C36 C(C[5]C[5]2C)(H)3 +B13 C37 C(C[5]C[5]2C)(CNO)(H)2 +B13 C38 C(CC[5]HH)(NHH)(O) +B13 O39 O(CCN) +B13 N40 N(CCO)(H)2 +B13 H3R H(C[5]C[5]2O) +B13 H4R H(C[5]C[5]O[5]C) +B13 H1 H(CC[5]HO) +B13 H5R H(CC[5]HO) +B13 HO8R H(OC) +B13 H1R H(C[5]N[5a]C[5]O[5]) +B13 H2B H(C[5a]N[5a]2) +B13 H4B H(C[6a]C[5a,6a]C[6a]) +B13 HO5B H(OC[6a]) +B13 H6B H(C[6a]C[6a]2) +B13 H7B H(C[6a]C[5a,6a]C[6a]) +B13 H2R H(C[5]C[5]2O) +B13 HO7R H(OC[5]) +B13 H2P H(CCCO) +B13 H3P1 H(CCHH) +B13 H3P2 H(CCHH) +B13 H3P3 H(CCHH) +B13 H1P1 H(CCHN) +B13 H1P2 H(CCHN) +B13 HN59 H(NCC) +B13 H561 H(CCCH) +B13 H562 H(CCCH) +B13 H551 H(CC[5]CH) +B13 H552 H(CC[5]CH) +B13 H541 H(CC[5]HH) +B13 H542 H(CC[5]HH) +B13 H543 H(CC[5]HH) +B13 H18 H(C[5]C[5]2C) +B13 H601 H(CC[5]CH) +B13 H602 H(CC[5]CH) +B13 H621 H(NCH) +B13 H622 H(NCH) +B13 H19 H(C[5]C[5]2N[5]) +B13 H3 H(C[5]C[5]2C) +B13 H351 H(CCHH) +B13 H352 H(CCHH) +B13 H353 H(CCHH) +B13 H301 H(CC[5]CH) +B13 H302 H(CC[5]CH) +B13 H311 H(CCCH) +B13 H312 H(CCCH) +B13 H331 H(NCH) +B13 H332 H(NCH) +B13 H261 H(CC[5]CH) +B13 H262 H(CC[5]CH) +B13 H291 H(NCH) +B13 H292 H(NCH) +B13 H251 H(CC[5]HH) +B13 H252 H(CC[5]HH) +B13 H253 H(CC[5]HH) +B13 H201 H(CC[5]HH) +B13 H202 H(CC[5]HH) +B13 H203 H(CC[5]HH) +B13 H531 H(CCHH) +B13 H532 H(CCHH) +B13 H533 H(CCHH) +B13 H13 H(C[5]C[5]2C) +B13 H481 H(CC[5]CH) +B13 H482 H(CC[5]CH) +B13 H491 H(CCCH) +B13 H492 H(CCCH) +B13 H521 H(NCH) +B13 H522 H(NCH) +B13 H461 H(CC[5]HH) +B13 H462 H(CC[5]HH) +B13 H463 H(CC[5]HH) +B13 H471 H(CC[5]HH) +B13 H472 H(CC[5]HH) +B13 H473 H(CC[5]HH) +B13 H10 H(CC[5]2) +B13 H8 H(C[5]C[5]2C) +B13 H411 H(CC[5]CH) +B13 H412 H(CC[5]CH) +B13 H421 H(CCCH) +B13 H422 H(CCCH) +B13 H451 H(NCH) +B13 H452 H(NCH) +B13 H361 H(CC[5]HH) +B13 H362 H(CC[5]HH) +B13 H363 H(CC[5]HH) +B13 H371 H(CC[5]CH) +B13 H372 H(CC[5]CH) +B13 H401 H(NCH) +B13 H402 H(NCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B13 O5 P deloc 1.510 0.020 1.510 0.020 -B13 O2 P single 1.610 0.020 1.610 0.020 -B13 P O3 single 1.610 0.020 1.610 0.020 -B13 O4 P deloc 1.510 0.020 1.510 0.020 -B13 C3R O2 single 1.426 0.020 1.426 0.020 -B13 C3R C4R single 1.524 0.020 1.524 0.020 -B13 C2R C3R single 1.524 0.020 1.524 0.020 -B13 H3R C3R single 1.089 0.010 0.989 0.005 -B13 H4R C4R single 1.089 0.010 0.989 0.005 -B13 C5R C4R single 1.524 0.020 1.524 0.020 -B13 C4R O6R single 1.426 0.020 1.426 0.020 -B13 H1 C5R single 1.089 0.010 0.989 0.005 -B13 O8R C5R single 1.432 0.020 1.432 0.020 -B13 H5R C5R single 1.089 0.010 0.989 0.005 -B13 HO8R O8R single 0.970 0.012 0.839 0.014 -B13 O6R C1R single 1.426 0.020 1.426 0.020 -B13 N1B C1R single 1.469 0.020 1.469 0.020 -B13 C1R C2R single 1.524 0.020 1.524 0.020 -B13 H1R C1R single 1.089 0.010 0.989 0.005 -B13 C8B N1B single 1.405 0.020 1.405 0.020 -B13 N1B C2B single 1.455 0.020 1.455 0.020 -B13 C2B N3B double 1.350 0.020 1.350 0.020 -B13 H2B C2B single 1.082 0.013 0.975 0.010 -B13 N3B C9B single 1.350 0.020 1.350 0.020 -B13 C9B C8B double 1.490 0.020 1.490 0.020 -B13 C9B C4B single 1.390 0.020 1.390 0.020 -B13 C4B C5B double 1.390 0.020 1.390 0.020 -B13 H4B C4B single 1.082 0.013 0.975 0.010 -B13 C5B C6B single 1.390 0.020 1.390 0.020 -B13 O5B C5B single 1.362 0.020 1.362 0.020 -B13 HO5B O5B single 0.970 0.012 0.839 0.014 -B13 C6B C7B double 1.390 0.020 1.390 0.020 -B13 H6B C6B single 1.082 0.013 0.975 0.010 -B13 C7B C8B single 1.390 0.020 1.390 0.020 -B13 H7B C7B single 1.082 0.013 0.975 0.010 -B13 O7R C2R single 1.432 0.020 1.432 0.020 -B13 H2R C2R single 1.089 0.010 0.989 0.005 -B13 HO7R O7R single 0.970 0.012 0.839 0.014 -B13 O3 C2P single 1.426 0.020 1.426 0.020 -B13 C3P C2P single 1.524 0.020 1.524 0.020 -B13 C2P C1P single 1.524 0.020 1.524 0.020 -B13 H2P C2P single 1.089 0.010 0.989 0.005 -B13 H3P1 C3P single 1.089 0.010 0.989 0.005 -B13 H3P2 C3P single 1.089 0.010 0.989 0.005 -B13 H3P3 C3P single 1.089 0.010 0.989 0.005 -B13 C1P N59 single 1.450 0.020 1.450 0.020 -B13 H1P1 C1P single 1.089 0.010 0.989 0.005 -B13 H1P2 C1P single 1.089 0.010 0.989 0.005 -B13 N59 C57 single 1.330 0.020 1.330 0.020 -B13 HN59 N59 single 1.016 0.010 0.899 0.007 -B13 O58 C57 double 1.220 0.020 1.220 0.020 -B13 C57 C56 single 1.510 0.020 1.510 0.020 -B13 C56 C55 single 1.524 0.020 1.524 0.020 -B13 H561 C56 single 1.089 0.010 0.989 0.005 -B13 H562 C56 single 1.089 0.010 0.989 0.005 -B13 C55 C17 single 1.524 0.020 1.524 0.020 -B13 H551 C55 single 1.089 0.010 0.989 0.005 -B13 H552 C55 single 1.089 0.010 0.989 0.005 -B13 C54 C17 single 1.524 0.020 1.524 0.020 -B13 C17 C18 single 1.524 0.020 1.524 0.020 -B13 C17 C16 single 1.524 0.020 1.524 0.020 -B13 H541 C54 single 1.089 0.010 0.989 0.005 -B13 H542 C54 single 1.089 0.010 0.989 0.005 -B13 H543 C54 single 1.089 0.010 0.989 0.005 -B13 C60 C18 single 1.524 0.020 1.524 0.020 -B13 C18 C19 single 1.524 0.020 1.524 0.020 -B13 H18 C18 single 1.089 0.010 0.989 0.005 -B13 C61 C60 single 1.510 0.020 1.510 0.020 -B13 H601 C60 single 1.089 0.010 0.989 0.005 -B13 H602 C60 single 1.089 0.010 0.989 0.005 -B13 N62 C61 single 1.332 0.020 1.332 0.020 -B13 O63 C61 double 1.220 0.020 1.220 0.020 -B13 H621 N62 single 1.016 0.010 0.899 0.007 -B13 H622 N62 single 1.016 0.010 0.899 0.007 -B13 C19 N24 single 1.469 0.020 1.469 0.020 -B13 C19 C1 single 1.524 0.020 1.524 0.020 -B13 H19 C19 single 1.089 0.010 0.989 0.005 -B13 C20 C1 single 1.524 0.020 1.524 0.020 -B13 C1 C2 single 1.524 0.020 1.524 0.020 -B13 C1 N21 single 1.455 0.020 1.455 0.020 -B13 C25 C2 single 1.524 0.020 1.524 0.020 -B13 C26 C2 single 1.524 0.020 1.524 0.020 -B13 C2 C3 single 1.524 0.020 1.524 0.020 -B13 C30 C3 single 1.524 0.020 1.524 0.020 -B13 C3 C4 single 1.524 0.020 1.524 0.020 -B13 H3 C3 single 1.089 0.010 0.989 0.005 -B13 C4 N21 single 1.455 0.020 1.455 0.020 -B13 C4 C5 single 1.500 0.020 1.500 0.020 -B13 H4 C4 single 1.089 0.010 0.989 0.005 -B13 C5 C6 double 1.330 0.020 1.330 0.020 -B13 C35 C5 single 1.500 0.020 1.500 0.020 -B13 H351 C35 single 1.089 0.010 0.989 0.005 -B13 H352 C35 single 1.089 0.010 0.989 0.005 -B13 H353 C35 single 1.089 0.010 0.989 0.005 -B13 C31 C30 single 1.524 0.020 1.524 0.020 -B13 H301 C30 single 1.089 0.010 0.989 0.005 -B13 H302 C30 single 1.089 0.010 0.989 0.005 -B13 C32 C31 single 1.510 0.020 1.510 0.020 -B13 H311 C31 single 1.089 0.010 0.989 0.005 -B13 H312 C31 single 1.089 0.010 0.989 0.005 -B13 N33 C32 single 1.332 0.020 1.332 0.020 -B13 O34 C32 double 1.220 0.020 1.220 0.020 -B13 H331 N33 single 1.016 0.010 0.899 0.007 -B13 H332 N33 single 1.016 0.010 0.899 0.007 -B13 C27 C26 single 1.510 0.020 1.510 0.020 -B13 H261 C26 single 1.089 0.010 0.989 0.005 -B13 H262 C26 single 1.089 0.010 0.989 0.005 -B13 N29 C27 single 1.332 0.020 1.332 0.020 -B13 O28 C27 double 1.220 0.020 1.220 0.020 -B13 H291 N29 single 1.016 0.010 0.899 0.007 -B13 H292 N29 single 1.016 0.010 0.899 0.007 -B13 H251 C25 single 1.089 0.010 0.989 0.005 -B13 H252 C25 single 1.089 0.010 0.989 0.005 -B13 H253 C25 single 1.089 0.010 0.989 0.005 -B13 H201 C20 single 1.089 0.010 0.989 0.005 -B13 H202 C20 single 1.089 0.010 0.989 0.005 -B13 H203 C20 single 1.089 0.010 0.989 0.005 -B13 N21 CO single 1.810 0.020 1.810 0.020 -B13 N24 C16 single 1.469 0.020 1.469 0.020 -B13 N24 CO single 1.900 0.020 1.900 0.020 -B13 CO N23 single 1.810 0.020 1.810 0.020 -B13 CO N22 single 1.810 0.020 1.810 0.020 -B13 C16 C15 single 1.500 0.020 1.500 0.020 -B13 H16 C16 single 1.089 0.010 0.989 0.005 -B13 C53 C15 single 1.500 0.020 1.500 0.020 -B13 C15 C14 double 1.330 0.020 1.330 0.020 -B13 H531 C53 single 1.089 0.010 0.989 0.005 -B13 H532 C53 single 1.089 0.010 0.989 0.005 -B13 H533 C53 single 1.089 0.010 0.989 0.005 -B13 C14 C13 single 1.500 0.020 1.500 0.020 -B13 C14 N23 single 1.330 0.020 1.330 0.020 -B13 N23 C11 single 1.455 0.020 1.455 0.020 -B13 C48 C13 single 1.524 0.020 1.524 0.020 -B13 C13 C12 single 1.524 0.020 1.524 0.020 -B13 H13 C13 single 1.089 0.010 0.989 0.005 -B13 C49 C48 single 1.524 0.020 1.524 0.020 -B13 H481 C48 single 1.089 0.010 0.989 0.005 -B13 H482 C48 single 1.089 0.010 0.989 0.005 -B13 C50 C49 single 1.510 0.020 1.510 0.020 -B13 H491 C49 single 1.089 0.010 0.989 0.005 -B13 H492 C49 single 1.089 0.010 0.989 0.005 -B13 O51 C50 double 1.220 0.020 1.220 0.020 -B13 N52 C50 single 1.332 0.020 1.332 0.020 -B13 H521 N52 single 1.016 0.010 0.899 0.007 -B13 H522 N52 single 1.016 0.010 0.899 0.007 -B13 C47 C12 single 1.524 0.020 1.524 0.020 -B13 C12 C11 single 1.524 0.020 1.524 0.020 -B13 C46 C12 single 1.524 0.020 1.524 0.020 -B13 H461 C46 single 1.089 0.010 0.989 0.005 -B13 H462 C46 single 1.089 0.010 0.989 0.005 -B13 H463 C46 single 1.089 0.010 0.989 0.005 -B13 H471 C47 single 1.089 0.010 0.989 0.005 -B13 H472 C47 single 1.089 0.010 0.989 0.005 -B13 H473 C47 single 1.089 0.010 0.989 0.005 -B13 C11 C10 single 1.510 0.020 1.510 0.020 -B13 H11 C11 single 1.089 0.010 0.989 0.005 -B13 C10 C9 double 1.340 0.020 1.340 0.020 -B13 H10 C10 single 1.082 0.013 0.975 0.010 -B13 C9 N22 single 1.330 0.020 1.330 0.020 -B13 C9 C8 single 1.500 0.020 1.500 0.020 -B13 N22 C6 single 1.330 0.020 1.330 0.020 -B13 C41 C8 single 1.524 0.020 1.524 0.020 -B13 C8 C7 single 1.524 0.020 1.524 0.020 -B13 H8 C8 single 1.089 0.010 0.989 0.005 -B13 C42 C41 single 1.524 0.020 1.524 0.020 -B13 H411 C41 single 1.089 0.010 0.989 0.005 -B13 H412 C41 single 1.089 0.010 0.989 0.005 -B13 C43 C42 single 1.510 0.020 1.510 0.020 -B13 H421 C42 single 1.089 0.010 0.989 0.005 -B13 H422 C42 single 1.089 0.010 0.989 0.005 -B13 O44 C43 double 1.220 0.020 1.220 0.020 -B13 N45 C43 single 1.332 0.020 1.332 0.020 -B13 H451 N45 single 1.016 0.010 0.899 0.007 -B13 H452 N45 single 1.016 0.010 0.899 0.007 -B13 C6 C7 single 1.507 0.020 1.507 0.020 -B13 C7 C37 single 1.524 0.020 1.524 0.020 -B13 C36 C7 single 1.524 0.020 1.524 0.020 -B13 H361 C36 single 1.089 0.010 0.989 0.005 -B13 H362 C36 single 1.089 0.010 0.989 0.005 -B13 H363 C36 single 1.089 0.010 0.989 0.005 -B13 C37 C38 single 1.510 0.020 1.510 0.020 -B13 H371 C37 single 1.089 0.010 0.989 0.005 -B13 H372 C37 single 1.089 0.010 0.989 0.005 -B13 N40 C38 single 1.332 0.020 1.332 0.020 -B13 C38 O39 double 1.220 0.020 1.220 0.020 -B13 H401 N40 single 1.016 0.010 0.899 0.007 -B13 H402 N40 single 1.016 0.010 0.899 0.007 +B13 N21 CO SINGLE n 1.96 0.05 1.96 0.05 +B13 N24 CO SINGLE n 1.96 0.05 1.96 0.05 +B13 CO N23 SINGLE n 1.96 0.05 1.96 0.05 +B13 CO N22 SINGLE n 1.96 0.05 1.96 0.05 +B13 O5 P DOUBLE n 1.491 0.0100 1.491 0.0100 +B13 P O2 SINGLE n 1.607 0.0100 1.607 0.0100 +B13 P O3 SINGLE n 1.584 0.0100 1.584 0.0100 +B13 P O4 SINGLE n 1.491 0.0100 1.491 0.0100 +B13 O2 C3R SINGLE n 1.421 0.0119 1.421 0.0119 +B13 C3R C4R SINGLE n 1.527 0.0114 1.527 0.0114 +B13 C3R C2R SINGLE n 1.531 0.0118 1.531 0.0118 +B13 C4R C5R SINGLE n 1.511 0.0100 1.511 0.0100 +B13 C4R O6R SINGLE n 1.444 0.0100 1.444 0.0100 +B13 C5R O8R SINGLE n 1.418 0.0110 1.418 0.0110 +B13 O6R C1R SINGLE n 1.428 0.0100 1.428 0.0100 +B13 C1R N1B SINGLE n 1.452 0.0111 1.452 0.0111 +B13 C1R C2R SINGLE n 1.519 0.0100 1.519 0.0100 +B13 N1B C8B SINGLE y 1.380 0.0127 1.380 0.0127 +B13 N1B C2B SINGLE y 1.352 0.0114 1.352 0.0114 +B13 C2B N3B DOUBLE y 1.311 0.0100 1.311 0.0100 +B13 N3B C9B SINGLE y 1.391 0.0100 1.391 0.0100 +B13 C9B C8B DOUBLE y 1.403 0.0100 1.403 0.0100 +B13 C9B C4B SINGLE y 1.397 0.0100 1.397 0.0100 +B13 C4B C5B DOUBLE y 1.378 0.0106 1.378 0.0106 +B13 C5B C6B SINGLE y 1.401 0.0100 1.401 0.0100 +B13 C5B O5B SINGLE n 1.368 0.0100 1.368 0.0100 +B13 C6B C7B DOUBLE y 1.375 0.0100 1.375 0.0100 +B13 C7B C8B SINGLE y 1.392 0.0100 1.392 0.0100 +B13 C2R O7R SINGLE n 1.412 0.0100 1.412 0.0100 +B13 O3 C2P SINGLE n 1.452 0.0100 1.452 0.0100 +B13 C2P C3P SINGLE n 1.511 0.0100 1.511 0.0100 +B13 C2P C1P SINGLE n 1.514 0.0173 1.514 0.0173 +B13 C1P N59 SINGLE n 1.455 0.0100 1.455 0.0100 +B13 N59 C57 SINGLE n 1.338 0.0100 1.338 0.0100 +B13 C57 O58 DOUBLE n 1.234 0.0183 1.234 0.0183 +B13 C57 C56 SINGLE n 1.510 0.0100 1.510 0.0100 +B13 C56 C55 SINGLE n 1.533 0.0100 1.533 0.0100 +B13 C55 C17 SINGLE n 1.543 0.0100 1.543 0.0100 +B13 C17 C54 SINGLE n 1.543 0.0100 1.543 0.0100 +B13 C17 C18 SINGLE n 1.562 0.0100 1.562 0.0100 +B13 C17 C16 SINGLE n 1.524 0.0126 1.524 0.0126 +B13 C18 C60 SINGLE n 1.540 0.0100 1.540 0.0100 +B13 C18 C19 SINGLE n 1.533 0.0142 1.533 0.0142 +B13 C60 C61 SINGLE n 1.520 0.0100 1.520 0.0100 +B13 C61 N62 SINGLE n 1.329 0.0100 1.329 0.0100 +B13 C61 O63 DOUBLE n 1.236 0.0100 1.236 0.0100 +B13 C19 N24 SINGLE n 1.473 0.0164 1.473 0.0164 +B13 C19 C1 SINGLE n 1.525 0.0100 1.525 0.0100 +B13 C1 C20 SINGLE n 1.517 0.0100 1.517 0.0100 +B13 C1 C2 SINGLE n 1.560 0.0175 1.560 0.0175 +B13 C1 N21 SINGLE n 1.482 0.0104 1.482 0.0104 +B13 C2 C25 SINGLE n 1.530 0.0100 1.530 0.0100 +B13 C2 C26 SINGLE n 1.558 0.0100 1.558 0.0100 +B13 C2 C3 SINGLE n 1.563 0.0100 1.563 0.0100 +B13 C3 C30 SINGLE n 1.550 0.0100 1.550 0.0100 +B13 C3 C4 SINGLE n 1.518 0.0114 1.518 0.0114 +B13 C4 N21 DOUBLE n 1.294 0.0168 1.294 0.0168 +B13 C4 C5 SINGLE n 1.347 0.0200 1.347 0.0200 +B13 C5 C6 DOUBLE n 1.347 0.0200 1.347 0.0200 +B13 C5 C35 SINGLE n 1.518 0.0100 1.518 0.0100 +B13 C30 C31 SINGLE n 1.533 0.0100 1.533 0.0100 +B13 C31 C32 SINGLE n 1.515 0.0100 1.515 0.0100 +B13 C32 N33 SINGLE n 1.325 0.0100 1.325 0.0100 +B13 C32 O34 DOUBLE n 1.236 0.0100 1.236 0.0100 +B13 C26 C27 SINGLE n 1.514 0.0112 1.514 0.0112 +B13 C27 N29 SINGLE n 1.329 0.0100 1.329 0.0100 +B13 C27 O28 DOUBLE n 1.236 0.0100 1.236 0.0100 +B13 N24 C16 SINGLE n 1.294 0.0168 1.294 0.0168 +B13 C16 C15 DOUBLE n 1.347 0.0200 1.347 0.0200 +B13 C15 C53 SINGLE n 1.518 0.0100 1.518 0.0100 +B13 C15 C14 SINGLE n 1.347 0.0200 1.347 0.0200 +B13 C14 C13 SINGLE n 1.518 0.0114 1.518 0.0114 +B13 C14 N23 DOUBLE n 1.357 0.0200 1.357 0.0200 +B13 N23 C11 SINGLE n 1.357 0.0200 1.357 0.0200 +B13 C13 C48 SINGLE n 1.544 0.0100 1.544 0.0100 +B13 C13 C12 SINGLE n 1.546 0.0100 1.546 0.0100 +B13 C48 C49 SINGLE n 1.533 0.0100 1.533 0.0100 +B13 C49 C50 SINGLE n 1.515 0.0100 1.515 0.0100 +B13 C50 O51 DOUBLE n 1.236 0.0100 1.236 0.0100 +B13 C50 N52 SINGLE n 1.325 0.0100 1.325 0.0100 +B13 C12 C47 SINGLE n 1.536 0.0103 1.536 0.0103 +B13 C12 C11 SINGLE n 1.524 0.0126 1.524 0.0126 +B13 C12 C46 SINGLE n 1.536 0.0103 1.536 0.0103 +B13 C11 C10 DOUBLE n 1.369 0.0200 1.369 0.0200 +B13 C10 C9 SINGLE n 1.369 0.0200 1.369 0.0200 +B13 C9 N22 DOUBLE n 1.355 0.0191 1.355 0.0191 +B13 C9 C8 SINGLE n 1.518 0.0114 1.518 0.0114 +B13 N22 C6 SINGLE n 1.357 0.0200 1.357 0.0200 +B13 C8 C41 SINGLE n 1.544 0.0100 1.544 0.0100 +B13 C8 C7 SINGLE n 1.555 0.0100 1.555 0.0100 +B13 C41 C42 SINGLE n 1.533 0.0100 1.533 0.0100 +B13 C42 C43 SINGLE n 1.515 0.0100 1.515 0.0100 +B13 C43 O44 DOUBLE n 1.236 0.0100 1.236 0.0100 +B13 C43 N45 SINGLE n 1.325 0.0100 1.325 0.0100 +B13 C7 C6 SINGLE n 1.524 0.0126 1.524 0.0126 +B13 C7 C37 SINGLE n 1.562 0.0100 1.562 0.0100 +B13 C7 C36 SINGLE n 1.535 0.0100 1.535 0.0100 +B13 C37 C38 SINGLE n 1.516 0.0100 1.516 0.0100 +B13 C38 N40 SINGLE n 1.329 0.0100 1.329 0.0100 +B13 C38 O39 DOUBLE n 1.236 0.0100 1.236 0.0100 +B13 C3R H3R SINGLE n 1.092 0.0100 0.986 0.0150 +B13 C4R H4R SINGLE n 1.092 0.0100 0.990 0.0200 +B13 C5R H1 SINGLE n 1.092 0.0100 0.979 0.0200 +B13 C5R H5R SINGLE n 1.092 0.0100 0.979 0.0200 +B13 O8R HO8R SINGLE n 0.972 0.0180 0.846 0.0200 +B13 C1R H1R SINGLE n 1.092 0.0100 0.994 0.0114 +B13 C2B H2B SINGLE n 1.085 0.0150 0.939 0.0149 +B13 C4B H4B SINGLE n 1.085 0.0150 0.948 0.0200 +B13 O5B HO5B SINGLE n 0.966 0.0059 0.858 0.0200 +B13 C6B H6B SINGLE n 1.085 0.0150 0.941 0.0192 +B13 C7B H7B SINGLE n 1.085 0.0150 0.941 0.0169 +B13 C2R H2R SINGLE n 1.092 0.0100 0.991 0.0200 +B13 O7R HO7R SINGLE n 0.972 0.0180 0.839 0.0200 +B13 C2P H2P SINGLE n 1.092 0.0100 0.994 0.0133 +B13 C3P H3P1 SINGLE n 1.092 0.0100 0.972 0.0156 +B13 C3P H3P2 SINGLE n 1.092 0.0100 0.972 0.0156 +B13 C3P H3P3 SINGLE n 1.092 0.0100 0.972 0.0156 +B13 C1P H1P1 SINGLE n 1.092 0.0100 0.986 0.0113 +B13 C1P H1P2 SINGLE n 1.092 0.0100 0.986 0.0113 +B13 N59 HN59 SINGLE n 1.013 0.0120 0.874 0.0200 +B13 C56 H561 SINGLE n 1.092 0.0100 0.968 0.0146 +B13 C56 H562 SINGLE n 1.092 0.0100 0.968 0.0146 +B13 C55 H551 SINGLE n 1.092 0.0100 0.978 0.0105 +B13 C55 H552 SINGLE n 1.092 0.0100 0.978 0.0105 +B13 C54 H541 SINGLE n 1.092 0.0100 0.976 0.0200 +B13 C54 H542 SINGLE n 1.092 0.0100 0.976 0.0200 +B13 C54 H543 SINGLE n 1.092 0.0100 0.976 0.0200 +B13 C18 H18 SINGLE n 1.092 0.0100 0.995 0.0100 +B13 C60 H601 SINGLE n 1.092 0.0100 0.975 0.0153 +B13 C60 H602 SINGLE n 1.092 0.0100 0.975 0.0153 +B13 N62 H621 SINGLE n 1.013 0.0120 0.887 0.0200 +B13 N62 H622 SINGLE n 1.013 0.0120 0.887 0.0200 +B13 C19 H19 SINGLE n 1.092 0.0100 0.988 0.0162 +B13 C3 H3 SINGLE n 1.092 0.0100 0.985 0.0144 +B13 C35 H351 SINGLE n 1.092 0.0100 0.970 0.0100 +B13 C35 H352 SINGLE n 1.092 0.0100 0.970 0.0100 +B13 C35 H353 SINGLE n 1.092 0.0100 0.970 0.0100 +B13 C30 H301 SINGLE n 1.092 0.0100 0.985 0.0191 +B13 C30 H302 SINGLE n 1.092 0.0100 0.985 0.0191 +B13 C31 H311 SINGLE n 1.092 0.0100 0.968 0.0146 +B13 C31 H312 SINGLE n 1.092 0.0100 0.968 0.0146 +B13 N33 H331 SINGLE n 1.013 0.0120 0.887 0.0200 +B13 N33 H332 SINGLE n 1.013 0.0120 0.887 0.0200 +B13 C26 H261 SINGLE n 1.092 0.0100 0.990 0.0100 +B13 C26 H262 SINGLE n 1.092 0.0100 0.990 0.0100 +B13 N29 H291 SINGLE n 1.013 0.0120 0.887 0.0200 +B13 N29 H292 SINGLE n 1.013 0.0120 0.887 0.0200 +B13 C25 H251 SINGLE n 1.092 0.0100 0.974 0.0132 +B13 C25 H252 SINGLE n 1.092 0.0100 0.974 0.0132 +B13 C25 H253 SINGLE n 1.092 0.0100 0.974 0.0132 +B13 C20 H201 SINGLE n 1.092 0.0100 0.976 0.0200 +B13 C20 H202 SINGLE n 1.092 0.0100 0.976 0.0200 +B13 C20 H203 SINGLE n 1.092 0.0100 0.976 0.0200 +B13 C53 H531 SINGLE n 1.092 0.0100 0.970 0.0100 +B13 C53 H532 SINGLE n 1.092 0.0100 0.970 0.0100 +B13 C53 H533 SINGLE n 1.092 0.0100 0.970 0.0100 +B13 C13 H13 SINGLE n 1.092 0.0100 0.993 0.0100 +B13 C48 H481 SINGLE n 1.092 0.0100 0.985 0.0191 +B13 C48 H482 SINGLE n 1.092 0.0100 0.985 0.0191 +B13 C49 H491 SINGLE n 1.092 0.0100 0.968 0.0146 +B13 C49 H492 SINGLE n 1.092 0.0100 0.968 0.0146 +B13 N52 H521 SINGLE n 1.013 0.0120 0.887 0.0200 +B13 N52 H522 SINGLE n 1.013 0.0120 0.887 0.0200 +B13 C46 H461 SINGLE n 1.092 0.0100 0.976 0.0200 +B13 C46 H462 SINGLE n 1.092 0.0100 0.976 0.0200 +B13 C46 H463 SINGLE n 1.092 0.0100 0.976 0.0200 +B13 C47 H471 SINGLE n 1.092 0.0100 0.976 0.0200 +B13 C47 H472 SINGLE n 1.092 0.0100 0.976 0.0200 +B13 C47 H473 SINGLE n 1.092 0.0100 0.976 0.0200 +B13 C10 H10 SINGLE n 1.085 0.0150 0.943 0.0200 +B13 C8 H8 SINGLE n 1.092 0.0100 0.993 0.0100 +B13 C41 H411 SINGLE n 1.092 0.0100 0.985 0.0191 +B13 C41 H412 SINGLE n 1.092 0.0100 0.985 0.0191 +B13 C42 H421 SINGLE n 1.092 0.0100 0.968 0.0146 +B13 C42 H422 SINGLE n 1.092 0.0100 0.968 0.0146 +B13 N45 H451 SINGLE n 1.013 0.0120 0.887 0.0200 +B13 N45 H452 SINGLE n 1.013 0.0120 0.887 0.0200 +B13 C36 H361 SINGLE n 1.092 0.0100 0.976 0.0200 +B13 C36 H362 SINGLE n 1.092 0.0100 0.976 0.0200 +B13 C36 H363 SINGLE n 1.092 0.0100 0.976 0.0200 +B13 C37 H371 SINGLE n 1.092 0.0100 0.970 0.0132 +B13 C37 H372 SINGLE n 1.092 0.0100 0.970 0.0132 +B13 N40 H401 SINGLE n 1.013 0.0120 0.887 0.0200 +B13 N40 H402 SINGLE n 1.013 0.0120 0.887 0.0200 loop_ _chem_comp_angle.comp_id @@ -596,361 +770,352 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -B13 O39 C38 N40 123.000 3.000 -B13 O39 C38 C37 120.500 3.000 -B13 N40 C38 C37 116.500 3.000 -B13 C38 N40 H402 120.000 3.000 -B13 C38 N40 H401 120.000 3.000 -B13 H402 N40 H401 120.000 3.000 -B13 C38 C37 H371 109.470 3.000 -B13 C38 C37 H372 109.470 3.000 -B13 C38 C37 C7 109.470 3.000 -B13 H371 C37 H372 107.900 3.000 -B13 H371 C37 C7 109.470 3.000 -B13 H372 C37 C7 109.470 3.000 -B13 C37 C7 C36 111.000 3.000 -B13 C37 C7 C6 109.470 3.000 -B13 C37 C7 C8 111.000 3.000 -B13 C36 C7 C6 109.470 3.000 -B13 C36 C7 C8 111.000 3.000 -B13 C6 C7 C8 109.470 3.000 -B13 C7 C36 H363 109.470 3.000 -B13 C7 C36 H362 109.470 3.000 -B13 C7 C36 H361 109.470 3.000 -B13 H363 C36 H362 109.470 3.000 -B13 H363 C36 H361 109.470 3.000 -B13 H362 C36 H361 109.470 3.000 -B13 C7 C6 C5 120.000 3.000 -B13 C7 C6 N22 116.500 3.000 -B13 C5 C6 N22 116.500 3.000 -B13 C6 C5 C35 120.000 3.000 -B13 C6 C5 C4 120.000 3.000 -B13 C35 C5 C4 120.000 3.000 -B13 C5 C35 H353 109.470 3.000 -B13 C5 C35 H352 109.470 3.000 -B13 C5 C35 H351 109.470 3.000 -B13 H353 C35 H352 109.470 3.000 -B13 H353 C35 H351 109.470 3.000 -B13 H352 C35 H351 109.470 3.000 -B13 C6 N22 CO 120.000 3.000 -B13 C6 N22 C9 120.000 3.000 -B13 CO N22 C9 120.000 3.000 -B13 N22 CO N21 90.000 3.000 -B13 N22 CO N24 180.000 3.000 -B13 N22 CO N23 90.000 3.000 -B13 N24 CO N23 90.000 3.000 -B13 N21 CO N24 90.000 3.000 -B13 N21 CO N23 180.000 3.000 -B13 CO N21 C4 120.000 3.000 -B13 CO N21 C1 120.000 3.000 -B13 C4 N21 C1 120.000 3.000 -B13 N21 C4 H4 109.470 3.000 -B13 N21 C4 C3 105.000 3.000 -B13 N21 C4 C5 111.600 3.000 -B13 H4 C4 C3 108.340 3.000 -B13 H4 C4 C5 108.810 3.000 -B13 C3 C4 C5 109.470 3.000 -B13 C4 C3 H3 108.340 3.000 -B13 C4 C3 C30 111.000 3.000 -B13 C4 C3 C2 111.000 3.000 -B13 H3 C3 C30 108.340 3.000 -B13 H3 C3 C2 108.340 3.000 -B13 C30 C3 C2 111.000 3.000 -B13 C3 C30 H301 109.470 3.000 -B13 C3 C30 H302 109.470 3.000 -B13 C3 C30 C31 111.000 3.000 -B13 H301 C30 H302 107.900 3.000 -B13 H301 C30 C31 109.470 3.000 -B13 H302 C30 C31 109.470 3.000 -B13 C30 C31 H311 109.470 3.000 -B13 C30 C31 H312 109.470 3.000 -B13 C30 C31 C32 109.470 3.000 -B13 H311 C31 H312 107.900 3.000 -B13 H311 C31 C32 109.470 3.000 -B13 H312 C31 C32 109.470 3.000 -B13 C31 C32 O34 120.500 3.000 -B13 C31 C32 N33 116.500 3.000 -B13 O34 C32 N33 123.000 3.000 -B13 C32 N33 H332 120.000 3.000 -B13 C32 N33 H331 120.000 3.000 -B13 H332 N33 H331 120.000 3.000 -B13 C3 C2 C25 111.000 3.000 -B13 C3 C2 C26 111.000 3.000 -B13 C3 C2 C1 111.000 3.000 -B13 C25 C2 C26 111.000 3.000 -B13 C25 C2 C1 111.000 3.000 -B13 C26 C2 C1 111.000 3.000 -B13 C2 C25 H253 109.470 3.000 -B13 C2 C25 H252 109.470 3.000 -B13 C2 C25 H251 109.470 3.000 -B13 H253 C25 H252 109.470 3.000 -B13 H253 C25 H251 109.470 3.000 -B13 H252 C25 H251 109.470 3.000 -B13 C2 C26 H261 109.470 3.000 -B13 C2 C26 H262 109.470 3.000 -B13 C2 C26 C27 109.470 3.000 -B13 H261 C26 H262 107.900 3.000 -B13 H261 C26 C27 109.470 3.000 -B13 H262 C26 C27 109.470 3.000 -B13 C26 C27 O28 120.500 3.000 -B13 C26 C27 N29 116.500 3.000 -B13 O28 C27 N29 123.000 3.000 -B13 C27 N29 H292 120.000 3.000 -B13 C27 N29 H291 120.000 3.000 -B13 H292 N29 H291 120.000 3.000 -B13 N21 C1 C20 111.600 3.000 -B13 N21 C1 C19 111.600 3.000 -B13 N21 C1 C2 111.600 3.000 -B13 C19 C1 C2 111.000 3.000 -B13 C20 C1 C19 111.000 3.000 -B13 C20 C1 C2 111.000 3.000 -B13 C1 C20 H203 109.470 3.000 -B13 C1 C20 H202 109.470 3.000 -B13 C1 C20 H201 109.470 3.000 -B13 H203 C20 H202 109.470 3.000 -B13 H203 C20 H201 109.470 3.000 -B13 H202 C20 H201 109.470 3.000 -B13 C7 C8 H8 108.340 3.000 -B13 C7 C8 C41 111.000 3.000 -B13 C7 C8 C9 109.470 3.000 -B13 H8 C8 C41 108.340 3.000 -B13 H8 C8 C9 108.810 3.000 -B13 C41 C8 C9 109.470 3.000 -B13 C8 C41 H411 109.470 3.000 -B13 C8 C41 H412 109.470 3.000 -B13 C8 C41 C42 111.000 3.000 -B13 H411 C41 H412 107.900 3.000 -B13 H411 C41 C42 109.470 3.000 -B13 H412 C41 C42 109.470 3.000 -B13 C41 C42 H421 109.470 3.000 -B13 C41 C42 H422 109.470 3.000 -B13 C41 C42 C43 109.470 3.000 -B13 H421 C42 H422 107.900 3.000 -B13 H421 C42 C43 109.470 3.000 -B13 H422 C42 C43 109.470 3.000 -B13 C42 C43 O44 120.500 3.000 -B13 C42 C43 N45 116.500 3.000 -B13 O44 C43 N45 123.000 3.000 -B13 C43 N45 H452 120.000 3.000 -B13 C43 N45 H451 120.000 3.000 -B13 H452 N45 H451 120.000 3.000 -B13 C8 C9 C10 120.000 3.000 -B13 C8 C9 N22 116.500 3.000 -B13 C10 C9 N22 116.500 3.000 -B13 C9 C10 H10 120.000 3.000 -B13 C9 C10 C11 120.500 3.000 -B13 H10 C10 C11 120.000 3.000 -B13 C10 C11 H11 108.810 3.000 -B13 C10 C11 N23 111.600 3.000 -B13 C10 C11 C12 109.470 3.000 -B13 H11 C11 N23 109.470 3.000 -B13 H11 C11 C12 108.340 3.000 -B13 N23 C11 C12 109.500 3.000 -B13 C11 N23 CO 120.000 3.000 -B13 C11 N23 C14 121.000 3.000 -B13 CO N23 C14 120.000 3.000 -B13 C11 C12 C46 111.000 3.000 -B13 C11 C12 C47 111.000 3.000 -B13 C11 C12 C13 111.000 3.000 -B13 C46 C12 C47 111.000 3.000 -B13 C46 C12 C13 111.000 3.000 -B13 C47 C12 C13 111.000 3.000 -B13 C12 C46 H463 109.470 3.000 -B13 C12 C46 H462 109.470 3.000 -B13 C12 C46 H461 109.470 3.000 -B13 H463 C46 H462 109.470 3.000 -B13 H463 C46 H461 109.470 3.000 -B13 H462 C46 H461 109.470 3.000 -B13 C12 C47 H473 109.470 3.000 -B13 C12 C47 H472 109.470 3.000 -B13 C12 C47 H471 109.470 3.000 -B13 H473 C47 H472 109.470 3.000 -B13 H473 C47 H471 109.470 3.000 -B13 H472 C47 H471 109.470 3.000 -B13 C12 C13 H13 108.340 3.000 -B13 C12 C13 C48 111.000 3.000 -B13 C12 C13 C14 109.470 3.000 -B13 H13 C13 C48 108.340 3.000 -B13 H13 C13 C14 108.810 3.000 -B13 C48 C13 C14 109.470 3.000 -B13 C13 C48 H481 109.470 3.000 -B13 C13 C48 H482 109.470 3.000 -B13 C13 C48 C49 111.000 3.000 -B13 H481 C48 H482 107.900 3.000 -B13 H481 C48 C49 109.470 3.000 -B13 H482 C48 C49 109.470 3.000 -B13 C48 C49 H491 109.470 3.000 -B13 C48 C49 H492 109.470 3.000 -B13 C48 C49 C50 109.470 3.000 -B13 H491 C49 H492 107.900 3.000 -B13 H491 C49 C50 109.470 3.000 -B13 H492 C49 C50 109.470 3.000 -B13 C49 C50 O51 120.500 3.000 -B13 C49 C50 N52 116.500 3.000 -B13 O51 C50 N52 123.000 3.000 -B13 C50 N52 H522 120.000 3.000 -B13 C50 N52 H521 120.000 3.000 -B13 H522 N52 H521 120.000 3.000 -B13 C13 C14 C15 120.000 3.000 -B13 C13 C14 N23 116.500 3.000 -B13 C15 C14 N23 116.500 3.000 -B13 C14 C15 C53 120.000 3.000 -B13 C14 C15 C16 120.000 3.000 -B13 C53 C15 C16 120.000 3.000 -B13 C15 C53 H533 109.470 3.000 -B13 C15 C53 H532 109.470 3.000 -B13 C15 C53 H531 109.470 3.000 -B13 H533 C53 H532 109.470 3.000 -B13 H533 C53 H531 109.470 3.000 -B13 H532 C53 H531 109.470 3.000 -B13 C15 C16 H16 108.810 3.000 -B13 C15 C16 N24 109.500 3.000 -B13 C15 C16 C17 109.470 3.000 -B13 H16 C16 N24 109.500 3.000 -B13 H16 C16 C17 108.340 3.000 -B13 N24 C16 C17 109.500 3.000 -B13 C16 N24 C19 109.500 3.000 -B13 C16 N24 CO 109.500 3.000 -B13 C19 N24 CO 109.500 3.000 -B13 N24 C19 H19 109.500 3.000 -B13 N24 C19 C18 109.500 3.000 -B13 N24 C19 C1 109.500 3.000 -B13 H19 C19 C18 108.340 3.000 -B13 H19 C19 C1 108.340 3.000 -B13 C18 C19 C1 111.000 3.000 -B13 C19 C18 H18 108.340 3.000 -B13 C19 C18 C60 111.000 3.000 -B13 C19 C18 C17 111.000 3.000 -B13 H18 C18 C60 108.340 3.000 -B13 H18 C18 C17 108.340 3.000 -B13 C60 C18 C17 111.000 3.000 -B13 C18 C60 H601 109.470 3.000 -B13 C18 C60 H602 109.470 3.000 -B13 C18 C60 C61 109.470 3.000 -B13 H601 C60 H602 107.900 3.000 -B13 H601 C60 C61 109.470 3.000 -B13 H602 C60 C61 109.470 3.000 -B13 C60 C61 O63 120.500 3.000 -B13 C60 C61 N62 116.500 3.000 -B13 O63 C61 N62 123.000 3.000 -B13 C61 N62 H622 120.000 3.000 -B13 C61 N62 H621 120.000 3.000 -B13 H622 N62 H621 120.000 3.000 -B13 C16 C17 C54 111.000 3.000 -B13 C16 C17 C55 111.000 3.000 -B13 C16 C17 C18 111.000 3.000 -B13 C54 C17 C55 111.000 3.000 -B13 C54 C17 C18 111.000 3.000 -B13 C55 C17 C18 111.000 3.000 -B13 C17 C54 H543 109.470 3.000 -B13 C17 C54 H542 109.470 3.000 -B13 C17 C54 H541 109.470 3.000 -B13 H543 C54 H542 109.470 3.000 -B13 H543 C54 H541 109.470 3.000 -B13 H542 C54 H541 109.470 3.000 -B13 C17 C55 H551 109.470 3.000 -B13 C17 C55 H552 109.470 3.000 -B13 C17 C55 C56 111.000 3.000 -B13 H551 C55 H552 107.900 3.000 -B13 H551 C55 C56 109.470 3.000 -B13 H552 C55 C56 109.470 3.000 -B13 C55 C56 H561 109.470 3.000 -B13 C55 C56 H562 109.470 3.000 -B13 C55 C56 C57 109.470 3.000 -B13 H561 C56 H562 107.900 3.000 -B13 H561 C56 C57 109.470 3.000 -B13 H562 C56 C57 109.470 3.000 -B13 C56 C57 O58 120.500 3.000 -B13 C56 C57 N59 116.500 3.000 -B13 O58 C57 N59 123.000 3.000 -B13 C57 N59 HN59 120.000 3.000 -B13 C57 N59 C1P 121.500 3.000 -B13 HN59 N59 C1P 118.500 3.000 -B13 N59 C1P H1P1 109.470 3.000 -B13 N59 C1P H1P2 109.470 3.000 -B13 N59 C1P C2P 110.000 3.000 -B13 H1P1 C1P H1P2 107.900 3.000 -B13 H1P1 C1P C2P 109.470 3.000 -B13 H1P2 C1P C2P 109.470 3.000 -B13 C1P C2P H2P 108.340 3.000 -B13 C1P C2P C3P 111.000 3.000 -B13 C1P C2P O3 109.470 3.000 -B13 H2P C2P C3P 108.340 3.000 -B13 H2P C2P O3 109.470 3.000 -B13 C3P C2P O3 109.470 3.000 -B13 C2P C3P H3P3 109.470 3.000 -B13 C2P C3P H3P2 109.470 3.000 -B13 C2P C3P H3P1 109.470 3.000 -B13 H3P3 C3P H3P2 109.470 3.000 -B13 H3P3 C3P H3P1 109.470 3.000 -B13 H3P2 C3P H3P1 109.470 3.000 -B13 C2P O3 P 120.500 3.000 -B13 O3 P O5 108.200 3.000 -B13 O3 P O4 108.200 3.000 -B13 O3 P O2 102.600 3.000 -B13 O5 P O4 119.900 3.000 -B13 O5 P O2 108.200 3.000 -B13 O4 P O2 108.200 3.000 -B13 P O2 C3R 120.500 3.000 -B13 O2 C3R H3R 109.470 3.000 -B13 O2 C3R C2R 109.470 3.000 -B13 O2 C3R C4R 109.470 3.000 -B13 H3R C3R C2R 108.340 3.000 -B13 H3R C3R C4R 108.340 3.000 -B13 C2R C3R C4R 111.000 3.000 -B13 C3R C2R H2R 108.340 3.000 -B13 C3R C2R O7R 109.470 3.000 -B13 C3R C2R C1R 111.000 3.000 -B13 H2R C2R O7R 109.470 3.000 -B13 H2R C2R C1R 108.340 3.000 -B13 O7R C2R C1R 109.470 3.000 -B13 C2R O7R HO7R 109.470 3.000 -B13 C2R C1R H1R 108.340 3.000 -B13 C2R C1R O6R 109.470 3.000 -B13 C2R C1R N1B 109.500 3.000 -B13 H1R C1R O6R 109.470 3.000 -B13 H1R C1R N1B 109.500 3.000 -B13 O6R C1R N1B 109.500 3.000 -B13 C1R O6R C4R 111.800 3.000 -B13 O6R C4R H4R 109.470 3.000 -B13 O6R C4R C5R 109.470 3.000 -B13 O6R C4R C3R 109.470 3.000 -B13 H4R C4R C5R 108.340 3.000 -B13 H4R C4R C3R 108.340 3.000 -B13 C5R C4R C3R 111.000 3.000 -B13 C4R C5R H5R 109.470 3.000 -B13 C4R C5R H1 109.470 3.000 -B13 C4R C5R O8R 109.470 3.000 -B13 H5R C5R H1 107.900 3.000 -B13 H5R C5R O8R 109.470 3.000 -B13 H1 C5R O8R 109.470 3.000 -B13 C5R O8R HO8R 109.470 3.000 -B13 C1R N1B C8B 109.500 3.000 -B13 C1R N1B C2B 109.500 3.000 -B13 C8B N1B C2B 109.500 3.000 -B13 N1B C8B C9B 120.000 3.000 -B13 N1B C8B C7B 120.000 3.000 -B13 C9B C8B C7B 120.000 3.000 -B13 C8B C9B N3B 108.000 3.000 -B13 C8B C9B C4B 120.000 3.000 -B13 N3B C9B C4B 132.000 3.000 -B13 C9B N3B C2B 108.000 3.000 -B13 N3B C2B H2B 126.000 3.000 -B13 N3B C2B N1B 108.000 3.000 -B13 H2B C2B N1B 108.000 3.000 -B13 C8B C7B H7B 120.000 3.000 -B13 C8B C7B C6B 120.000 3.000 -B13 H7B C7B C6B 120.000 3.000 -B13 C7B C6B H6B 120.000 3.000 -B13 C7B C6B C5B 120.000 3.000 -B13 H6B C6B C5B 120.000 3.000 -B13 C6B C5B O5B 120.000 3.000 -B13 C6B C5B C4B 120.000 3.000 -B13 O5B C5B C4B 120.000 3.000 -B13 C5B O5B HO5B 109.470 3.000 -B13 C5B C4B H4B 120.000 3.000 -B13 C5B C4B C9B 120.000 3.000 -B13 H4B C4B C9B 120.000 3.000 +B13 CO N21 C1 125.9360 5.0 +B13 CO N21 C4 125.9360 5.0 +B13 CO N24 C19 125.9360 5.0 +B13 CO N24 C16 125.9360 5.0 +B13 CO N23 C14 125.6290 5.0 +B13 CO N23 C11 125.6290 5.0 +B13 CO N22 C9 125.6290 5.0 +B13 CO N22 C6 125.6290 5.0 +B13 O5 P O2 109.493 3.00 +B13 O5 P O3 108.942 3.00 +B13 O5 P O4 118.304 1.50 +B13 O2 P O3 99.698 1.50 +B13 O2 P O4 109.493 3.00 +B13 O3 P O4 108.942 3.00 +B13 P O2 C3R 121.082 1.50 +B13 O2 C3R C4R 109.279 2.42 +B13 O2 C3R C2R 111.755 2.80 +B13 O2 C3R H3R 110.576 1.50 +B13 C4R C3R C2R 102.511 1.50 +B13 C4R C3R H3R 110.726 2.46 +B13 C2R C3R H3R 110.368 2.92 +B13 C3R C4R C5R 114.817 2.32 +B13 C3R C4R O6R 105.543 1.50 +B13 C3R C4R H4R 109.150 1.50 +B13 C5R C4R O6R 109.116 1.52 +B13 C5R C4R H4R 108.980 1.50 +B13 O6R C4R H4R 109.120 1.50 +B13 C4R C5R O8R 111.425 3.00 +B13 C4R C5R H1 109.295 2.17 +B13 C4R C5R H5R 109.295 2.17 +B13 O8R C5R H1 109.289 1.50 +B13 O8R C5R H5R 109.289 1.50 +B13 H1 C5R H5R 108.243 3.00 +B13 C5R O8R HO8R 109.004 3.00 +B13 C4R O6R C1R 109.502 2.85 +B13 O6R C1R N1B 108.593 1.50 +B13 O6R C1R C2R 106.114 1.65 +B13 O6R C1R H1R 109.833 2.53 +B13 N1B C1R C2R 113.836 2.21 +B13 N1B C1R H1R 109.130 1.50 +B13 C2R C1R H1R 109.222 1.50 +B13 C1R N1B C8B 126.742 3.00 +B13 C1R N1B C2B 126.845 3.00 +B13 C8B N1B C2B 106.414 1.50 +B13 N1B C2B N3B 112.636 1.50 +B13 N1B C2B H2B 122.941 3.00 +B13 N3B C2B H2B 124.423 1.50 +B13 C2B N3B C9B 105.259 1.50 +B13 N3B C9B C8B 109.271 3.00 +B13 N3B C9B C4B 130.580 3.00 +B13 C8B C9B C4B 120.149 1.50 +B13 C9B C4B C5B 117.822 1.50 +B13 C9B C4B H4B 120.886 1.50 +B13 C5B C4B H4B 121.293 1.50 +B13 C4B C5B C6B 121.476 1.50 +B13 C4B C5B O5B 120.224 3.00 +B13 C6B C5B O5B 118.300 3.00 +B13 C5B O5B HO5B 109.369 1.50 +B13 C5B C6B C7B 121.153 1.50 +B13 C5B C6B H6B 119.311 1.50 +B13 C7B C6B H6B 119.536 1.50 +B13 C6B C7B C8B 117.941 1.50 +B13 C6B C7B H7B 120.729 1.50 +B13 C8B C7B H7B 121.330 1.50 +B13 N1B C8B C9B 106.420 1.50 +B13 N1B C8B C7B 132.120 1.74 +B13 C9B C8B C7B 121.460 1.50 +B13 C3R C2R C1R 101.348 1.50 +B13 C3R C2R O7R 112.059 3.00 +B13 C3R C2R H2R 110.368 2.92 +B13 C1R C2R O7R 110.814 3.00 +B13 C1R C2R H2R 110.342 1.91 +B13 O7R C2R H2R 110.904 1.50 +B13 C2R O7R HO7R 109.217 3.00 +B13 P O3 C2P 120.743 1.50 +B13 O3 C2P C3P 109.010 1.50 +B13 O3 C2P C1P 108.543 3.00 +B13 O3 C2P H2P 109.940 1.50 +B13 C3P C2P C1P 112.612 3.00 +B13 C3P C2P H2P 109.577 1.50 +B13 C1P C2P H2P 108.403 3.00 +B13 C2P C3P H3P1 109.477 1.50 +B13 C2P C3P H3P2 109.477 1.50 +B13 C2P C3P H3P3 109.477 1.50 +B13 H3P1 C3P H3P2 109.425 1.50 +B13 H3P1 C3P H3P3 109.425 1.50 +B13 H3P2 C3P H3P3 109.425 1.50 +B13 C2P C1P N59 112.555 3.00 +B13 C2P C1P H1P1 108.903 1.50 +B13 C2P C1P H1P2 108.903 1.50 +B13 N59 C1P H1P1 108.796 1.50 +B13 N59 C1P H1P2 108.796 1.50 +B13 H1P1 C1P H1P2 108.043 1.50 +B13 C1P N59 C57 123.276 3.00 +B13 C1P N59 HN59 118.699 1.50 +B13 C57 N59 HN59 118.025 3.00 +B13 N59 C57 O58 122.032 1.50 +B13 N59 C57 C56 116.443 2.17 +B13 O58 C57 C56 121.526 2.07 +B13 C57 C56 C55 113.194 3.00 +B13 C57 C56 H561 109.407 1.50 +B13 C57 C56 H562 109.407 1.50 +B13 C55 C56 H561 109.494 1.50 +B13 C55 C56 H562 109.494 1.50 +B13 H561 C56 H562 107.930 1.50 +B13 C56 C55 C17 115.629 1.50 +B13 C56 C55 H551 108.376 1.50 +B13 C56 C55 H552 108.376 1.50 +B13 C17 C55 H551 108.531 1.50 +B13 C17 C55 H552 108.531 1.50 +B13 H551 C55 H552 107.571 1.50 +B13 C55 C17 C54 109.774 1.50 +B13 C55 C17 C18 110.822 1.50 +B13 C55 C17 C16 111.549 3.00 +B13 C54 C17 C18 111.996 1.50 +B13 C54 C17 C16 110.864 1.70 +B13 C18 C17 C16 103.889 3.00 +B13 C17 C54 H541 109.463 1.50 +B13 C17 C54 H542 109.463 1.50 +B13 C17 C54 H543 109.463 1.50 +B13 H541 C54 H542 109.332 1.58 +B13 H541 C54 H543 109.332 1.58 +B13 H542 C54 H543 109.332 1.58 +B13 C17 C18 C60 115.816 1.50 +B13 C17 C18 C19 104.595 3.00 +B13 C17 C18 H18 107.985 1.50 +B13 C60 C18 C19 114.226 3.00 +B13 C60 C18 H18 108.011 1.50 +B13 C19 C18 H18 107.700 2.40 +B13 C18 C60 C61 112.782 3.00 +B13 C18 C60 H601 108.983 1.50 +B13 C18 C60 H602 108.983 1.50 +B13 C61 C60 H601 108.950 1.50 +B13 C61 C60 H602 108.950 1.50 +B13 H601 C60 H602 107.658 1.50 +B13 C60 C61 N62 116.858 1.50 +B13 C60 C61 O63 120.779 1.50 +B13 N62 C61 O63 122.364 1.50 +B13 C61 N62 H621 119.975 1.50 +B13 C61 N62 H622 119.975 1.50 +B13 H621 N62 H622 120.050 3.00 +B13 C18 C19 N24 104.755 3.00 +B13 C18 C19 C1 114.334 3.00 +B13 C18 C19 H19 110.152 2.22 +B13 N24 C19 C1 108.813 3.00 +B13 N24 C19 H19 110.121 1.50 +B13 C1 C19 H19 108.123 1.50 +B13 C19 C1 C20 111.229 3.00 +B13 C19 C1 C2 114.334 3.00 +B13 C19 C1 N21 108.813 3.00 +B13 C20 C1 C2 113.530 3.00 +B13 C20 C1 N21 110.055 3.00 +B13 C2 C1 N21 104.755 3.00 +B13 C1 C2 C25 113.530 3.00 +B13 C1 C2 C26 113.530 3.00 +B13 C1 C2 C3 104.595 3.00 +B13 C25 C2 C26 110.191 1.50 +B13 C25 C2 C3 114.132 1.50 +B13 C26 C2 C3 107.144 1.50 +B13 C2 C3 C30 118.950 1.50 +B13 C2 C3 C4 103.889 3.00 +B13 C2 C3 H3 108.277 1.50 +B13 C30 C3 C4 111.549 3.00 +B13 C30 C3 H3 109.515 1.50 +B13 C4 C3 H3 111.033 3.00 +B13 C3 C4 N21 112.289 2.95 +B13 C3 C4 C5 124.518 3.00 +B13 N21 C4 C5 123.194 3.00 +B13 C4 C5 C6 122.150 3.00 +B13 C4 C5 C35 118.925 1.50 +B13 C6 C5 C35 118.925 1.50 +B13 C5 C35 H351 109.470 1.50 +B13 C5 C35 H352 109.470 1.50 +B13 C5 C35 H353 109.470 1.50 +B13 H351 C35 H352 109.470 1.50 +B13 H351 C35 H353 109.470 1.50 +B13 H352 C35 H353 109.470 1.50 +B13 C3 C30 C31 114.209 3.00 +B13 C3 C30 H301 108.813 1.50 +B13 C3 C30 H302 108.813 1.50 +B13 C31 C30 H301 108.703 1.50 +B13 C31 C30 H302 108.703 1.50 +B13 H301 C30 H302 107.711 1.50 +B13 C30 C31 C32 113.468 3.00 +B13 C30 C31 H311 108.869 1.50 +B13 C30 C31 H312 108.869 1.50 +B13 C32 C31 H311 108.867 1.50 +B13 C32 C31 H312 108.867 1.50 +B13 H311 C31 H312 107.930 1.50 +B13 C31 C32 N33 117.063 2.62 +B13 C31 C32 O34 120.408 1.50 +B13 N33 C32 O34 122.527 1.50 +B13 C32 N33 H331 119.917 2.87 +B13 C32 N33 H332 119.917 2.87 +B13 H331 N33 H332 120.165 3.00 +B13 C2 C26 C27 115.051 1.50 +B13 C2 C26 H261 108.507 1.50 +B13 C2 C26 H262 108.507 1.50 +B13 C27 C26 H261 108.462 1.50 +B13 C27 C26 H262 108.462 1.50 +B13 H261 C26 H262 107.490 1.50 +B13 C26 C27 N29 116.762 3.00 +B13 C26 C27 O28 121.175 2.80 +B13 N29 C27 O28 122.063 1.50 +B13 C27 N29 H291 119.975 1.50 +B13 C27 N29 H292 119.975 1.50 +B13 H291 N29 H292 120.050 3.00 +B13 C2 C25 H251 109.469 1.50 +B13 C2 C25 H252 109.469 1.50 +B13 C2 C25 H253 109.469 1.50 +B13 H251 C25 H252 109.332 1.58 +B13 H251 C25 H253 109.332 1.58 +B13 H252 C25 H253 109.332 1.58 +B13 C1 C20 H201 109.484 1.50 +B13 C1 C20 H202 109.484 1.50 +B13 C1 C20 H203 109.484 1.50 +B13 H201 C20 H202 109.496 2.13 +B13 H201 C20 H203 109.496 2.13 +B13 H202 C20 H203 109.496 2.13 +B13 C1 N21 C4 108.128 3.00 +B13 C19 N24 C16 108.128 3.00 +B13 C17 C16 N24 112.289 2.95 +B13 C17 C16 C15 124.518 3.00 +B13 N24 C16 C15 123.194 3.00 +B13 C16 C15 C53 118.925 1.50 +B13 C16 C15 C14 122.150 3.00 +B13 C53 C15 C14 118.925 1.50 +B13 C15 C53 H531 109.470 1.50 +B13 C15 C53 H532 109.470 1.50 +B13 C15 C53 H533 109.470 1.50 +B13 H531 C53 H532 109.470 1.50 +B13 H531 C53 H533 109.470 1.50 +B13 H532 C53 H533 109.470 1.50 +B13 C15 C14 C13 124.895 3.00 +B13 C15 C14 N23 123.272 1.50 +B13 C13 C14 N23 111.833 1.78 +B13 C14 N23 C11 108.742 1.50 +B13 C14 C13 C48 111.549 3.00 +B13 C14 C13 C12 103.889 3.00 +B13 C14 C13 H13 111.033 3.00 +B13 C48 C13 C12 115.886 3.00 +B13 C48 C13 H13 109.515 1.50 +B13 C12 C13 H13 110.273 1.50 +B13 C13 C48 C49 114.209 3.00 +B13 C13 C48 H481 108.813 1.50 +B13 C13 C48 H482 108.813 1.50 +B13 C49 C48 H481 108.703 1.50 +B13 C49 C48 H482 108.703 1.50 +B13 H481 C48 H482 107.711 1.50 +B13 C48 C49 C50 113.468 3.00 +B13 C48 C49 H491 108.869 1.50 +B13 C48 C49 H492 108.869 1.50 +B13 C50 C49 H491 108.867 1.50 +B13 C50 C49 H492 108.867 1.50 +B13 H491 C49 H492 107.930 1.50 +B13 C49 C50 O51 120.409 1.50 +B13 C49 C50 N52 117.063 2.62 +B13 O51 C50 N52 122.527 1.50 +B13 C50 N52 H521 119.917 2.87 +B13 C50 N52 H522 119.917 2.87 +B13 H521 N52 H522 120.165 3.00 +B13 C13 C12 C47 112.404 3.00 +B13 C13 C12 C11 103.889 3.00 +B13 C13 C12 C46 112.404 3.00 +B13 C47 C12 C11 110.864 1.70 +B13 C47 C12 C46 109.315 1.50 +B13 C11 C12 C46 110.864 1.70 +B13 C12 C46 H461 109.464 1.50 +B13 C12 C46 H462 109.464 1.50 +B13 C12 C46 H463 109.464 1.50 +B13 H461 C46 H462 109.332 1.58 +B13 H461 C46 H463 109.332 1.58 +B13 H462 C46 H463 109.332 1.58 +B13 C12 C47 H471 109.464 1.50 +B13 C12 C47 H472 109.464 1.50 +B13 C12 C47 H473 109.464 1.50 +B13 H471 C47 H472 109.332 1.58 +B13 H471 C47 H473 109.332 1.58 +B13 H472 C47 H473 109.332 1.58 +B13 N23 C11 C12 113.814 1.50 +B13 N23 C11 C10 123.534 3.00 +B13 C12 C11 C10 122.652 2.57 +B13 C11 C10 C9 124.283 3.00 +B13 C11 C10 H10 117.859 2.75 +B13 C9 C10 H10 117.859 2.75 +B13 C10 C9 N22 123.425 3.00 +B13 C10 C9 C8 123.392 3.00 +B13 N22 C9 C8 113.183 1.78 +B13 C9 N22 C6 108.742 1.50 +B13 C9 C8 C41 111.549 3.00 +B13 C9 C8 C7 103.889 3.00 +B13 C9 C8 H8 111.033 3.00 +B13 C41 C8 C7 114.479 1.67 +B13 C41 C8 H8 109.515 1.50 +B13 C7 C8 H8 110.439 1.50 +B13 C8 C41 C42 114.209 3.00 +B13 C8 C41 H411 108.813 1.50 +B13 C8 C41 H412 108.813 1.50 +B13 C42 C41 H411 108.703 1.50 +B13 C42 C41 H412 108.703 1.50 +B13 H411 C41 H412 107.711 1.50 +B13 C41 C42 C43 113.468 3.00 +B13 C41 C42 H421 108.869 1.50 +B13 C41 C42 H422 108.869 1.50 +B13 C43 C42 H421 108.867 1.50 +B13 C43 C42 H422 108.867 1.50 +B13 H421 C42 H422 107.930 1.50 +B13 C42 C43 O44 120.409 1.50 +B13 C42 C43 N45 117.063 2.62 +B13 O44 C43 N45 122.527 1.50 +B13 C43 N45 H451 119.917 2.87 +B13 C43 N45 H452 119.917 2.87 +B13 H451 N45 H452 120.165 3.00 +B13 C8 C7 C6 103.889 3.00 +B13 C8 C7 C37 106.147 3.00 +B13 C8 C7 C36 111.605 1.50 +B13 C6 C7 C37 111.549 3.00 +B13 C6 C7 C36 110.864 1.70 +B13 C37 C7 C36 110.778 1.50 +B13 C5 C6 N22 123.098 1.50 +B13 C5 C6 C7 124.721 3.00 +B13 N22 C6 C7 112.181 1.50 +B13 C7 C36 H361 109.463 1.50 +B13 C7 C36 H362 109.463 1.50 +B13 C7 C36 H363 109.463 1.50 +B13 H361 C36 H362 109.332 1.58 +B13 H361 C36 H363 109.332 1.58 +B13 H362 C36 H363 109.332 1.58 +B13 C7 C37 C38 115.438 2.39 +B13 C7 C37 H371 108.418 1.50 +B13 C7 C37 H372 108.418 1.50 +B13 C38 C37 H371 108.462 1.50 +B13 C38 C37 H372 108.462 1.50 +B13 H371 C37 H372 107.490 1.50 +B13 C37 C38 N40 116.762 3.00 +B13 C37 C38 O39 121.175 2.80 +B13 N40 C38 O39 122.063 1.50 +B13 C38 N40 H401 119.975 1.50 +B13 C38 N40 H402 119.975 1.50 +B13 H401 N40 H402 120.050 3.00 +B13 N21 CO N24 89.12 6.27 +B13 N21 CO N23 165.51 10.31 +B13 N21 CO N22 89.12 6.27 +B13 N24 CO N23 89.12 6.27 +B13 N24 CO N22 165.51 10.31 +B13 N23 CO N22 89.12 6.27 loop_ _chem_comp_tor.comp_id @@ -962,97 +1127,93 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -B13 CONST_1 O39 C38 N40 H401 0.000 0.000 0 -B13 var_1 O39 C38 C37 C7 121.798 20.000 3 -B13 var_2 C38 C37 C7 C8 88.606 20.000 1 -B13 var_3 C37 C7 C36 H361 -1.314 20.000 1 -B13 var_4 C37 C7 C6 N22 -90.000 20.000 1 -B13 var_5 C7 C6 C5 C35 0.000 20.000 1 -B13 var_6 C6 C5 C35 H351 -2.693 20.000 1 -B13 CONST_2 C7 C6 N22 CO 180.000 0.000 0 -B13 var_7 C6 N22 CO N21 0.000 20.000 1 -B13 var_8 C11 N23 CO N22 0.000 20.000 1 -B13 var_9 C4 N21 CO N22 0.000 20.000 1 -B13 var_10 CO N21 C4 C3 180.000 20.000 3 -B13 var_11 N21 C4 C5 C6 0.000 20.000 3 -B13 var_12 N21 C4 C3 C2 30.000 20.000 3 -B13 var_13 C4 C3 C30 C31 -133.727 20.000 3 -B13 var_14 C3 C30 C31 C32 -167.338 20.000 3 -B13 var_15 C30 C31 C32 N33 54.665 20.000 3 -B13 CONST_3 C31 C32 N33 H331 0.000 0.000 0 -B13 var_16 C4 C3 C2 C26 90.000 20.000 1 -B13 var_17 C3 C2 C25 H251 -46.248 20.000 1 -B13 var_18 C3 C2 C26 C27 74.778 20.000 1 -B13 var_19 C2 C26 C27 N29 122.550 20.000 3 -B13 CONST_4 C26 C27 N29 H291 0.000 0.000 0 -B13 var_20 CO N21 C1 C20 -90.000 20.000 1 -B13 var_21 N21 C1 C2 C3 30.000 20.000 1 -B13 var_22 N21 C1 C20 H201 -38.036 20.000 1 -B13 var_23 C37 C7 C8 C9 90.000 20.000 1 -B13 var_24 C7 C8 C41 C42 155.847 20.000 3 -B13 var_25 C8 C41 C42 C43 165.752 20.000 3 -B13 var_26 C41 C42 C43 N45 121.446 20.000 3 -B13 CONST_5 C42 C43 N45 H451 180.000 0.000 0 -B13 var_27 C7 C8 C9 C10 -150.000 20.000 3 -B13 CONST_6 C8 C9 N22 C6 0.000 0.000 0 -B13 var_28 C8 C9 C10 C11 180.000 20.000 1 -B13 var_29 C9 C10 C11 C12 180.000 20.000 1 -B13 var_30 C10 C11 N23 CO 0.000 20.000 3 -B13 var_31 C10 C11 C12 C13 180.000 20.000 1 -B13 var_32 C11 C12 C46 H461 116.540 20.000 1 -B13 var_33 C11 C12 C47 H471 -133.099 20.000 1 -B13 var_34 C11 C12 C13 C14 -30.000 20.000 1 -B13 var_35 C12 C13 C48 C49 122.885 20.000 3 -B13 var_36 C13 C48 C49 C50 -171.994 20.000 3 -B13 var_37 C48 C49 C50 N52 107.062 20.000 3 -B13 CONST_7 C49 C50 N52 H521 0.000 0.000 0 -B13 var_38 C12 C13 C14 C15 -150.000 20.000 3 -B13 CONST_8 C13 C14 N23 C11 0.000 0.000 0 -B13 var_39 C13 C14 C15 C16 180.000 20.000 1 -B13 var_40 C14 C15 C53 H531 -170.076 20.000 1 -B13 var_41 C14 C15 C16 C17 180.000 20.000 3 -B13 var_42 C15 C16 N24 C19 180.000 20.000 1 -B13 var_43 C19 N24 CO N21 0.000 20.000 1 -B13 var_44 C16 N24 C19 C18 -30.000 20.000 1 -B13 var_45 N24 C19 C1 N21 -60.000 20.000 1 -B13 var_46 N24 C19 C18 C60 150.000 20.000 3 -B13 var_47 C19 C18 C60 C61 108.276 20.000 3 -B13 var_48 C18 C60 C61 N62 26.825 20.000 3 -B13 CONST_9 C60 C61 N62 H621 180.000 0.000 0 -B13 var_49 C15 C16 C17 C55 -60.000 20.000 1 -B13 var_50 C16 C17 C18 C19 -30.000 20.000 1 -B13 var_51 C16 C17 C54 H541 -138.953 20.000 1 -B13 var_52 C16 C17 C55 C56 -47.135 20.000 1 -B13 var_53 C17 C55 C56 C57 154.042 20.000 3 -B13 var_54 C55 C56 C57 N59 89.448 20.000 3 -B13 CONST_10 C56 C57 N59 C1P 180.000 0.000 0 -B13 var_55 C57 N59 C1P C2P -92.143 20.000 3 -B13 var_56 N59 C1P C2P O3 -43.038 20.000 3 -B13 var_57 C1P C2P C3P H3P1 83.957 20.000 3 -B13 var_58 C1P C2P O3 P 153.911 20.000 1 -B13 var_59 C2P O3 P O2 62.894 20.000 1 -B13 var_60 O3 P O2 C3R 78.850 20.000 1 -B13 var_61 P O2 C3R C2R 85.929 20.000 1 -B13 var_62 O2 C3R C4R O6R -60.000 20.000 3 -B13 var_63 O2 C3R C2R C1R 90.000 20.000 3 -B13 var_64 C3R C2R O7R HO7R 49.520 20.000 1 -B13 var_65 C3R C2R C1R N1B -120.000 20.000 3 -B13 var_66 C2R C1R O6R C4R 30.000 20.000 1 -B13 var_67 C1R O6R C4R C5R 120.000 20.000 1 -B13 var_68 O6R C4R C5R O8R -88.747 20.000 3 -B13 var_69 C4R C5R O8R HO8R -43.907 20.000 1 -B13 var_70 C2R C1R N1B C8B -139.821 20.000 1 -B13 CONST_11 C1R N1B C2B N3B 150.000 0.000 0 -B13 var_71 C1R N1B C8B C7B 30.000 20.000 1 -B13 CONST_12 N1B C8B C9B N3B 0.000 0.000 0 -B13 CONST_13 C8B C9B C4B C5B 0.000 0.000 0 -B13 CONST_14 C8B C9B N3B C2B 0.000 0.000 0 -B13 CONST_15 C9B N3B C2B N1B 0.000 0.000 0 -B13 CONST_16 N1B C8B C7B C6B 180.000 0.000 0 -B13 CONST_17 C8B C7B C6B C5B 0.000 0.000 0 -B13 CONST_18 C7B C6B C5B C4B 0.000 0.000 0 -B13 var_72 C6B C5B O5B HO5B 152.001 20.000 1 -B13 CONST_19 C6B C5B C4B C9B 0.000 0.000 0 +B13 const_0 N3B C2B N1B C1R 180.000 0.0 1 +B13 const_1 C9B C8B N1B C1R 180.000 0.0 1 +B13 const_2 N1B C2B N3B C9B 0.000 0.0 1 +B13 const_3 C8B C9B N3B C2B 0.000 0.0 1 +B13 const_4 C5B C4B C9B N3B 180.000 0.0 1 +B13 const_5 N1B C8B C9B N3B 0.000 0.0 1 +B13 const_6 C9B C4B C5B O5B 180.000 0.0 1 +B13 sp2_sp2_1 C4B C5B O5B HO5B 180.000 5.0 2 +B13 const_7 O5B C5B C6B C7B 180.000 0.0 1 +B13 const_8 C5B C6B C7B C8B 0.000 0.0 1 +B13 const_9 C6B C7B C8B N1B 180.000 0.0 1 +B13 sp3_sp3_1 C2P O3 P O5 60.000 10.0 3 +B13 sp3_sp3_2 C3R O2 P O5 60.000 10.0 3 +B13 sp3_sp3_3 C3R C2R O7R HO7R 180.000 10.0 3 +B13 sp3_sp3_4 C3P C2P O3 P 180.000 10.0 3 +B13 sp3_sp3_5 O3 C2P C3P H3P1 180.000 10.0 3 +B13 sp3_sp3_6 N59 C1P C2P O3 180.000 10.0 3 +B13 sp2_sp3_1 C57 N59 C1P C2P 120.000 20.0 6 +B13 sp2_sp2_2 O58 C57 N59 C1P 0.000 5.0 2 +B13 sp2_sp3_2 N59 C57 C56 C55 120.000 20.0 6 +B13 sp3_sp3_7 C17 C55 C56 C57 180.000 10.0 3 +B13 sp3_sp3_8 C54 C17 C55 C56 180.000 10.0 3 +B13 sp3_sp3_9 C55 C17 C54 H541 180.000 10.0 3 +B13 sp3_sp3_10 C55 C17 C18 C60 60.000 10.0 3 +B13 sp2_sp3_3 C15 C16 C17 C55 -60.000 20.0 6 +B13 sp3_sp3_11 C17 C18 C60 C61 180.000 10.0 3 +B13 sp3_sp3_12 C60 C18 C19 N24 180.000 10.0 3 +B13 sp2_sp3_4 N62 C61 C60 C18 120.000 20.0 6 +B13 sp2_sp2_3 C60 C61 N62 H621 180.000 5.0 2 +B13 sp3_sp3_13 C20 C1 C19 C18 180.000 10.0 3 +B13 sp2_sp3_5 C16 N24 C19 C18 0.000 20.0 6 +B13 sp3_sp3_14 C20 C1 C2 C25 -60.000 10.0 3 +B13 sp3_sp3_15 C19 C1 C20 H201 180.000 10.0 3 +B13 sp2_sp3_6 C4 N21 C1 C20 -120.000 20.0 6 +B13 sp3_sp3_16 C4R C3R O2 P 180.000 10.0 3 +B13 sp3_sp3_17 C25 C2 C3 C30 -60.000 10.0 3 +B13 sp3_sp3_18 C25 C2 C26 C27 60.000 10.0 3 +B13 sp3_sp3_19 C26 C2 C25 H251 60.000 10.0 3 +B13 sp2_sp3_7 C5 C4 C3 C30 -60.000 20.0 6 +B13 sp3_sp3_20 C2 C3 C30 C31 180.000 10.0 3 +B13 sp2_sp2_4 C3 C4 C5 C35 0.000 5.0 2 +B13 sp2_sp2_5 C5 C4 N21 C1 180.000 5.0 1 +B13 sp2_sp3_8 C4 C5 C35 H351 0.000 20.0 6 +B13 sp2_sp2_6 C35 C5 C6 N22 0.000 5.0 2 +B13 sp3_sp3_21 C3 C30 C31 C32 180.000 10.0 3 +B13 sp2_sp3_9 N33 C32 C31 C30 120.000 20.0 6 +B13 sp2_sp2_7 C31 C32 N33 H331 180.000 5.0 2 +B13 sp3_sp3_22 O7R C2R C3R O2 180.000 10.0 3 +B13 sp3_sp3_23 O2 C3R C4R C5R 60.000 10.0 3 +B13 sp2_sp3_10 N29 C27 C26 C2 120.000 20.0 6 +B13 sp2_sp2_8 C26 C27 N29 H291 180.000 5.0 2 +B13 sp2_sp2_9 C15 C16 N24 C19 180.000 5.0 1 +B13 sp2_sp2_10 C53 C15 C16 C17 0.000 5.0 2 +B13 sp2_sp3_11 C16 C15 C53 H531 0.000 20.0 6 +B13 sp2_sp2_11 C13 C14 C15 C53 0.000 5.0 2 +B13 sp3_sp3_24 C3R C4R C5R O8R 180.000 10.0 3 +B13 sp3_sp3_25 C5R C4R O6R C1R 180.000 10.0 3 +B13 sp2_sp2_12 C15 C14 N23 C11 180.000 5.0 1 +B13 sp2_sp3_12 C15 C14 C13 C48 -60.000 20.0 6 +B13 sp2_sp2_13 C10 C11 N23 C14 180.000 5.0 1 +B13 sp3_sp3_26 C14 C13 C48 C49 180.000 10.0 3 +B13 sp3_sp3_27 C47 C12 C13 C48 -60.000 10.0 3 +B13 sp3_sp3_28 C13 C48 C49 C50 180.000 10.0 3 +B13 sp2_sp3_13 O51 C50 C49 C48 120.000 20.0 6 +B13 sp2_sp2_14 C49 C50 N52 H521 180.000 5.0 2 +B13 sp3_sp3_29 C47 C12 C46 H461 -60.000 10.0 3 +B13 sp3_sp3_30 C46 C12 C47 H471 -60.000 10.0 3 +B13 sp2_sp3_14 C10 C11 C12 C47 60.000 20.0 6 +B13 sp3_sp3_31 C4R C5R O8R HO8R 180.000 10.0 3 +B13 sp2_sp2_15 C9 C10 C11 N23 0.000 5.0 2 +B13 sp2_sp2_16 C11 C10 C9 N22 0.000 5.0 2 +B13 sp2_sp2_17 C10 C9 N22 C6 180.000 5.0 1 +B13 sp2_sp3_15 C10 C9 C8 C41 -60.000 20.0 6 +B13 sp2_sp2_18 C5 C6 N22 C9 180.000 5.0 1 +B13 sp3_sp3_32 C42 C41 C8 C9 180.000 10.0 3 +B13 sp3_sp3_33 C37 C7 C8 C41 -60.000 10.0 3 +B13 sp3_sp3_34 C8 C41 C42 C43 180.000 10.0 3 +B13 sp2_sp3_16 O44 C43 C42 C41 120.000 20.0 6 +B13 sp2_sp2_19 C42 C43 N45 H451 180.000 5.0 2 +B13 sp2_sp3_17 C5 C6 C7 C37 -60.000 20.0 6 +B13 sp3_sp3_35 H361 C36 C7 C37 60.000 10.0 3 +B13 sp3_sp3_36 C38 C37 C7 C36 60.000 10.0 3 +B13 sp2_sp3_18 N40 C38 C37 C7 120.000 20.0 6 +B13 sp2_sp2_20 C37 C38 N40 H401 180.000 5.0 2 +B13 sp3_sp3_37 N1B C1R O6R C4R -60.000 10.0 3 +B13 sp2_sp3_19 C8B N1B C1R O6R 150.000 20.0 6 +B13 sp3_sp3_38 O6R C1R C2R O7R 60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -1062,150 +1223,207 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -B13 chir_01 C3R O2 C4R C2R positiv -B13 chir_02 C4R C3R C5R O6R negativ -B13 chir_03 C1R O6R N1B C2R positiv -B13 chir_04 N1B C1R C2B C8B negativ -B13 chir_05 C2R C3R C1R O7R positiv -B13 chir_06 C2P O3 C3P C1P positiv -B13 chir_07 C17 C55 C54 C18 positiv -B13 chir_08 C18 C17 C60 C19 negativ -B13 chir_09 C19 C18 C1 N24 positiv -B13 chir_10 C1 C19 C2 C20 positiv -B13 chir_11 C2 C1 C3 C26 positiv -B13 chir_12 C3 C2 C4 C30 negativ -B13 chir_13 C4 C3 C5 N21 negativ -B13 chir_14 N24 C19 CO C16 negativ -B13 chir_15 C16 C17 N24 C15 negativ -B13 chir_16 C13 C14 C48 C12 negativ -B13 chir_17 C12 C13 C46 C47 negativ -B13 chir_18 C11 N23 C12 C10 positiv -B13 chir_19 C8 C9 C41 C7 negativ -B13 chir_20 C7 C8 C6 C36 positiv -B13 chir_21 CO N22 N24 N21 cross2 +B13 chir_1 P O2 O3 O4 both +B13 chir_2 C3R O2 C4R C2R positive +B13 chir_3 C4R O6R C3R C5R negative +B13 chir_4 C1R O6R N1B C2R positive +B13 chir_5 C2R O7R C1R C3R negative +B13 chir_6 C2P O3 C1P C3P negative +B13 chir_7 C17 C16 C18 C55 negative +B13 chir_8 C18 C19 C17 C60 negative +B13 chir_9 C19 N24 C1 C18 negative +B13 chir_10 C1 N21 C19 C2 negative +B13 chir_11 C2 C1 C3 C26 positive +B13 chir_12 C3 C4 C2 C30 positive +B13 chir_13 C13 C14 C12 C48 positive +B13 chir_14 C12 C11 C13 C47 both +B13 chir_15 C8 C9 C7 C41 positive +B13 chir_16 C7 C6 C8 C37 positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -B13 plan-1 C2B 0.020 -B13 plan-1 N1B 0.020 -B13 plan-1 N3B 0.020 -B13 plan-1 H2B 0.020 -B13 plan-1 C9B 0.020 -B13 plan-1 C4B 0.020 -B13 plan-1 C8B 0.020 -B13 plan-1 C5B 0.020 -B13 plan-1 C6B 0.020 -B13 plan-1 C7B 0.020 -B13 plan-1 H4B 0.020 -B13 plan-1 O5B 0.020 -B13 plan-1 H6B 0.020 -B13 plan-1 H7B 0.020 -B13 plan-2 N59 0.020 -B13 plan-2 C1P 0.020 -B13 plan-2 C57 0.020 -B13 plan-2 HN59 0.020 -B13 plan-3 C57 0.020 -B13 plan-3 N59 0.020 -B13 plan-3 O58 0.020 -B13 plan-3 C56 0.020 -B13 plan-3 HN59 0.020 -B13 plan-4 C61 0.020 -B13 plan-4 C60 0.020 -B13 plan-4 N62 0.020 -B13 plan-4 O63 0.020 -B13 plan-4 H622 0.020 -B13 plan-4 H621 0.020 -B13 plan-5 N62 0.020 -B13 plan-5 C61 0.020 -B13 plan-5 H621 0.020 -B13 plan-5 H622 0.020 -B13 plan-6 C5 0.020 -B13 plan-6 C4 0.020 -B13 plan-6 C35 0.020 -B13 plan-6 C6 0.020 -B13 plan-7 C32 0.020 -B13 plan-7 C31 0.020 -B13 plan-7 N33 0.020 -B13 plan-7 O34 0.020 -B13 plan-7 H332 0.020 -B13 plan-7 H331 0.020 -B13 plan-8 N33 0.020 -B13 plan-8 C32 0.020 -B13 plan-8 H331 0.020 -B13 plan-8 H332 0.020 -B13 plan-9 C27 0.020 -B13 plan-9 C26 0.020 -B13 plan-9 N29 0.020 -B13 plan-9 O28 0.020 -B13 plan-9 H292 0.020 -B13 plan-9 H291 0.020 -B13 plan-10 N29 0.020 -B13 plan-10 C27 0.020 -B13 plan-10 H291 0.020 -B13 plan-10 H292 0.020 -B13 plan-11 N21 0.020 -B13 plan-11 C1 0.020 -B13 plan-11 C4 0.020 -B13 plan-11 CO 0.020 -B13 plan-12 C15 0.020 -B13 plan-12 C16 0.020 -B13 plan-12 C53 0.020 -B13 plan-12 C14 0.020 -B13 plan-13 C14 0.020 -B13 plan-13 C15 0.020 -B13 plan-13 N23 0.020 -B13 plan-13 C13 0.020 -B13 plan-14 N23 0.020 -B13 plan-14 CO 0.020 -B13 plan-14 C14 0.020 -B13 plan-14 C11 0.020 -B13 plan-15 C50 0.020 -B13 plan-15 C49 0.020 -B13 plan-15 N52 0.020 -B13 plan-15 O51 0.020 -B13 plan-15 H522 0.020 -B13 plan-15 H521 0.020 -B13 plan-16 N52 0.020 -B13 plan-16 C50 0.020 -B13 plan-16 H521 0.020 -B13 plan-16 H522 0.020 -B13 plan-17 C10 0.020 -B13 plan-17 C11 0.020 -B13 plan-17 C9 0.020 -B13 plan-17 H10 0.020 -B13 plan-18 C9 0.020 -B13 plan-18 C10 0.020 -B13 plan-18 N22 0.020 -B13 plan-18 C8 0.020 -B13 plan-18 H10 0.020 -B13 plan-19 N22 0.020 -B13 plan-19 CO 0.020 -B13 plan-19 C9 0.020 -B13 plan-19 C6 0.020 -B13 plan-20 C43 0.020 -B13 plan-20 C42 0.020 -B13 plan-20 N45 0.020 -B13 plan-20 O44 0.020 -B13 plan-20 H452 0.020 -B13 plan-20 H451 0.020 -B13 plan-21 N45 0.020 -B13 plan-21 C43 0.020 -B13 plan-21 H451 0.020 -B13 plan-21 H452 0.020 -B13 plan-22 C6 0.020 -B13 plan-22 C5 0.020 -B13 plan-22 N22 0.020 -B13 plan-22 C7 0.020 -B13 plan-23 C38 0.020 -B13 plan-23 C37 0.020 -B13 plan-23 O39 0.020 -B13 plan-23 N40 0.020 -B13 plan-23 H402 0.020 -B13 plan-23 H401 0.020 -B13 plan-24 N40 0.020 -B13 plan-24 C38 0.020 -B13 plan-24 H401 0.020 -B13 plan-24 H402 0.020 +B13 plan-26 CO 0.060 +B13 plan-26 N21 0.060 +B13 plan-26 C1 0.060 +B13 plan-26 C4 0.060 +B13 plan-27 CO 0.060 +B13 plan-27 N24 0.060 +B13 plan-27 C19 0.060 +B13 plan-27 C16 0.060 +B13 plan-28 CO 0.060 +B13 plan-28 N23 0.060 +B13 plan-28 C14 0.060 +B13 plan-28 C11 0.060 +B13 plan-29 CO 0.060 +B13 plan-29 N22 0.060 +B13 plan-29 C9 0.060 +B13 plan-29 C6 0.060 +B13 plan-1 C1R 0.020 +B13 plan-1 C2B 0.020 +B13 plan-1 C4B 0.020 +B13 plan-1 C7B 0.020 +B13 plan-1 C8B 0.020 +B13 plan-1 C9B 0.020 +B13 plan-1 H2B 0.020 +B13 plan-1 N1B 0.020 +B13 plan-1 N3B 0.020 +B13 plan-2 C4B 0.020 +B13 plan-2 C5B 0.020 +B13 plan-2 C6B 0.020 +B13 plan-2 C7B 0.020 +B13 plan-2 C8B 0.020 +B13 plan-2 C9B 0.020 +B13 plan-2 H4B 0.020 +B13 plan-2 H6B 0.020 +B13 plan-2 H7B 0.020 +B13 plan-2 N1B 0.020 +B13 plan-2 N3B 0.020 +B13 plan-2 O5B 0.020 +B13 plan-3 C1P 0.020 +B13 plan-3 C57 0.020 +B13 plan-3 HN59 0.020 +B13 plan-3 N59 0.020 +B13 plan-4 C56 0.020 +B13 plan-4 C57 0.020 +B13 plan-4 N59 0.020 +B13 plan-4 O58 0.020 +B13 plan-5 C60 0.020 +B13 plan-5 C61 0.020 +B13 plan-5 N62 0.020 +B13 plan-5 O63 0.020 +B13 plan-6 C61 0.020 +B13 plan-6 H621 0.020 +B13 plan-6 H622 0.020 +B13 plan-6 N62 0.020 +B13 plan-7 C3 0.020 +B13 plan-7 C4 0.020 +B13 plan-7 C5 0.020 +B13 plan-7 N21 0.020 +B13 plan-8 C35 0.020 +B13 plan-8 C4 0.020 +B13 plan-8 C5 0.020 +B13 plan-8 C6 0.020 +B13 plan-9 C31 0.020 +B13 plan-9 C32 0.020 +B13 plan-9 N33 0.020 +B13 plan-9 O34 0.020 +B13 plan-10 C32 0.020 +B13 plan-10 H331 0.020 +B13 plan-10 H332 0.020 +B13 plan-10 N33 0.020 +B13 plan-11 C26 0.020 +B13 plan-11 C27 0.020 +B13 plan-11 N29 0.020 +B13 plan-11 O28 0.020 +B13 plan-12 C27 0.020 +B13 plan-12 H291 0.020 +B13 plan-12 H292 0.020 +B13 plan-12 N29 0.020 +B13 plan-13 C15 0.020 +B13 plan-13 C16 0.020 +B13 plan-13 C17 0.020 +B13 plan-13 N24 0.020 +B13 plan-14 C14 0.020 +B13 plan-14 C15 0.020 +B13 plan-14 C16 0.020 +B13 plan-14 C53 0.020 +B13 plan-15 C13 0.020 +B13 plan-15 C14 0.020 +B13 plan-15 C15 0.020 +B13 plan-15 N23 0.020 +B13 plan-16 C49 0.020 +B13 plan-16 C50 0.020 +B13 plan-16 N52 0.020 +B13 plan-16 O51 0.020 +B13 plan-17 C50 0.020 +B13 plan-17 H521 0.020 +B13 plan-17 H522 0.020 +B13 plan-17 N52 0.020 +B13 plan-18 C10 0.020 +B13 plan-18 C11 0.020 +B13 plan-18 C12 0.020 +B13 plan-18 N23 0.020 +B13 plan-19 C10 0.020 +B13 plan-19 C11 0.020 +B13 plan-19 C9 0.020 +B13 plan-19 H10 0.020 +B13 plan-20 C10 0.020 +B13 plan-20 C8 0.020 +B13 plan-20 C9 0.020 +B13 plan-20 N22 0.020 +B13 plan-21 C42 0.020 +B13 plan-21 C43 0.020 +B13 plan-21 N45 0.020 +B13 plan-21 O44 0.020 +B13 plan-22 C43 0.020 +B13 plan-22 H451 0.020 +B13 plan-22 H452 0.020 +B13 plan-22 N45 0.020 +B13 plan-23 C5 0.020 +B13 plan-23 C6 0.020 +B13 plan-23 C7 0.020 +B13 plan-23 N22 0.020 +B13 plan-24 C37 0.020 +B13 plan-24 C38 0.020 +B13 plan-24 N40 0.020 +B13 plan-24 O39 0.020 +B13 plan-25 C38 0.020 +B13 plan-25 H401 0.020 +B13 plan-25 H402 0.020 +B13 plan-25 N40 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +B13 ring-1 N1B YES +B13 ring-1 C2B YES +B13 ring-1 N3B YES +B13 ring-1 C9B YES +B13 ring-1 C8B YES +B13 ring-2 C9B YES +B13 ring-2 C4B YES +B13 ring-2 C5B YES +B13 ring-2 C6B YES +B13 ring-2 C7B YES +B13 ring-2 C8B YES +B13 ring-3 C3R NO +B13 ring-3 C4R NO +B13 ring-3 O6R NO +B13 ring-3 C1R NO +B13 ring-3 C2R NO +B13 ring-4 C17 NO +B13 ring-4 C18 NO +B13 ring-4 C19 NO +B13 ring-4 N24 NO +B13 ring-4 C16 NO +B13 ring-5 C1 NO +B13 ring-5 C2 NO +B13 ring-5 C3 NO +B13 ring-5 C4 NO +B13 ring-5 N21 NO +B13 ring-6 C14 NO +B13 ring-6 N23 NO +B13 ring-6 C13 NO +B13 ring-6 C12 NO +B13 ring-6 C11 NO +B13 ring-7 C9 NO +B13 ring-7 N22 NO +B13 ring-7 C8 NO +B13 ring-7 C7 NO +B13 ring-7 C6 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +B13 acedrg 312 'dictionary generator' +B13 'acedrg_database' 12 'data source' +B13 rdkit 2019.09.1 'Chemoinformatics tool' +B13 servalcat 0.4.93 'optimization tool' +B13 metalCoord 0.1.68 'metal coordination analysis' diff --git a/b/B15.cif b/b/B15.cif index ad2e012f4..07762296b 100644 --- a/b/B15.cif +++ b/b/B15.cif @@ -7,71 +7,72 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -B15 B15 '"[2,2'-({4-[({2-[4-(AMINOSULFONYL)PH' NON-POLYMER 53 32 . +B15 B15 "[2,2'-({4-[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO)CARBONYL]BENZYL}IMINO)DIACETATO(2-)-KAPPAO]COPPER" NON-POLYMER 52 31 . data_comp_B15 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B15 O6 O O -0.500 0.000 0.000 0.000 -B15 C22 C C 0.000 -0.869 0.889 -0.142 -B15 O4 O O2 -0.500 -1.077 1.791 0.700 -B15 CU CU CU 0.000 -1.408 3.023 -0.178 -B15 O3 O O2 -0.500 -2.460 3.919 -0.908 -B15 C20 C C 0.000 -3.014 3.120 -1.695 -B15 O5 O O -0.500 -2.946 3.151 -2.943 -B15 C21 C CH2 0.000 -1.762 0.975 -1.351 -B15 H211 H H 0.000 -1.368 0.218 -2.032 -B15 H212 H H 0.000 -1.565 1.968 -1.760 -B15 N18 N NT 0.000 -3.185 0.791 -1.194 -B15 C19 C CH2 0.000 -3.825 2.078 -0.827 -B15 H192 H H 0.000 -3.713 2.320 0.232 -B15 H191 H H 0.000 -4.881 2.120 -1.099 -B15 C17 C CH2 0.000 -3.425 -0.152 -0.097 -B15 H171 H H 0.000 -3.245 0.347 0.857 -B15 H172 H H 0.000 -2.747 -1.003 -0.195 -B15 C15 C CR6 0.000 -4.851 -0.635 -0.152 -B15 C16 C CR16 0.000 -5.818 -0.015 0.618 -B15 H16 H H 0.000 -5.547 0.812 1.262 -B15 C12 C CR16 0.000 -5.187 -1.698 -0.973 -B15 H12 H H 0.000 -4.424 -2.179 -1.573 -B15 C11 C CR16 0.000 -6.490 -2.145 -1.028 -B15 H11 H H 0.000 -6.751 -2.977 -1.670 -B15 C13 C CR6 0.000 -7.471 -1.524 -0.254 -B15 C14 C CR16 0.000 -7.127 -0.449 0.568 -B15 H14 H H 0.000 -7.885 0.042 1.165 -B15 C10 C C 0.000 -8.870 -1.998 -0.308 -B15 O10 O O 0.000 -9.169 -2.930 -1.029 -B15 N9 N NH1 0.000 -9.816 -1.396 0.440 -B15 HN9 H H 0.000 -9.568 -0.620 1.038 -B15 C8 C CH2 0.000 -11.203 -1.865 0.386 -B15 H81 H H 0.000 -11.244 -2.911 0.698 -B15 H82 H H 0.000 -11.577 -1.776 -0.635 -B15 C7 C CH2 0.000 -12.065 -1.018 1.324 -B15 H71 H H 0.000 -12.021 0.028 1.012 -B15 H72 H H 0.000 -11.688 -1.108 2.345 -B15 C1 C CR6 0.000 -13.491 -1.501 1.268 -B15 C6 C CR16 0.000 -14.369 -0.961 0.347 -B15 H6 H H 0.000 -14.032 -0.188 -0.333 -B15 C5 C CR16 0.000 -15.677 -1.407 0.293 -B15 H5 H H 0.000 -16.362 -0.988 -0.433 -B15 C4 C CR6 0.000 -16.109 -2.387 1.167 -B15 S S ST 0.000 -17.776 -2.951 1.103 -B15 O1 O OS 0.000 -17.768 -4.248 1.683 -B15 O2 O OS 0.000 -18.240 -2.639 -0.204 -B15 N1 N NH2 0.000 -18.661 -2.002 2.133 -B15 HN12 H H 0.000 -18.721 -0.995 1.994 -B15 HN11 H H 0.000 -19.159 -2.411 2.922 -B15 C3 C CR16 0.000 -15.231 -2.928 2.088 -B15 H3 H H 0.000 -15.568 -3.699 2.769 -B15 C2 C CR16 0.000 -13.922 -2.485 2.138 -B15 H2 H H 0.000 -13.235 -2.909 2.860 +B15 CU CU CU CU 2.00 -23.574 4.785 -1.566 +B15 C1 C1 C CR6 0 -26.026 -3.123 0.492 +B15 C2 C2 C CR16 0 -25.708 -4.450 0.761 +B15 C3 C3 C CR16 0 -25.452 -5.352 -0.254 +B15 C4 C4 C CR6 0 -25.515 -4.931 -1.574 +B15 C5 C5 C CR16 0 -25.829 -3.611 -1.871 +B15 C6 C6 C CR16 0 -26.084 -2.726 -0.841 +B15 C7 C7 C CH2 0 -26.300 -2.145 1.616 +B15 C8 C8 C CH2 0 -25.176 -1.146 1.851 +B15 C16 C16 C CR16 0 -22.192 2.120 1.038 +B15 C10 C10 C C 0 -22.935 -1.117 2.941 +B15 C11 C11 C CR16 0 -22.166 1.137 3.611 +B15 C12 C12 C CR16 0 -21.820 2.454 3.365 +B15 C13 C13 C CR6 0 -22.608 0.314 2.584 +B15 C14 C14 C CR16 0 -22.549 0.806 1.284 +B15 C15 C15 C CR6 0 -21.826 2.967 2.075 +B15 C17 C17 C CH2 0 -21.419 4.405 1.802 +B15 C19 C19 C CH2 0 -23.785 5.332 1.627 +B15 C20 C20 C C 0 -24.784 4.512 0.824 +B15 C21 C21 C CH2 0 -21.850 6.555 0.580 +B15 C22 C22 C C 0 -22.482 7.025 -0.725 +B15 N1 N1 N N32 0 -23.635 -6.498 -2.784 +B15 N9 N9 N NH1 0 -23.919 -1.762 2.289 +B15 N18 N18 N N30 0 -22.401 5.261 1.074 +B15 O1 O1 O O 0 -25.934 -7.273 -2.574 +B15 O2 O2 O O 0 -25.380 -5.450 -4.121 +B15 O10 O10 O O 0 -22.168 -1.744 3.674 +B15 O3 O3 O OC -1 -25.111 4.952 -0.299 +B15 O4 O4 O OC -1 -22.332 6.290 -1.723 +B15 O5 O5 O O 0 -25.214 3.460 1.343 +B15 O6 O6 O O 0 -23.103 8.110 -0.708 +B15 S S S S3 0 -25.183 -6.096 -2.865 +B15 H2 H2 H H 0 -25.664 -4.743 1.658 +B15 H3 H3 H H 0 -25.240 -6.242 -0.053 +B15 H5 H5 H H 0 -25.872 -3.321 -2.760 +B15 H6 H6 H H 0 -26.295 -1.829 -1.047 +B15 H71 H71 H H 0 -26.459 -2.640 2.447 +B15 H72 H72 H H 0 -27.119 -1.649 1.411 +B15 H81 H81 H H 0 -25.463 -0.504 2.528 +B15 H82 H82 H H 0 -25.017 -0.656 1.024 +B15 H16 H16 H H 0 -22.204 2.447 0.152 +B15 H11 H11 H H 0 -22.178 0.821 4.498 +B15 H12 H12 H H 0 -21.568 3.009 4.086 +B15 H14 H14 H H 0 -22.812 0.257 0.566 +B15 H171 H171 H H 0 -20.574 4.379 1.280 +B15 H172 H172 H H 0 -21.212 4.845 2.667 +B15 H191 H191 H H 0 -23.794 5.015 2.553 +B15 H192 H192 H H 0 -24.095 6.260 1.642 +B15 H211 H211 H H 0 -21.982 7.248 1.260 +B15 H212 H212 H H 0 -20.886 6.478 0.435 +B15 HN11 HN11 H H 0 -23.398 -6.792 -2.011 +B15 HN12 HN12 H H 0 -23.363 -6.951 -3.463 +B15 HN9 HN9 H H 0 -23.782 -2.603 2.112 loop_ _chem_comp_tree.comp_id @@ -79,127 +80,185 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -B15 O6 n/a C22 START -B15 C22 O6 C21 . -B15 O4 C22 CU . -B15 CU O4 O3 . -B15 O3 CU C20 . -B15 C20 O3 O5 . -B15 O5 C20 . . -B15 C21 C22 N18 . -B15 H211 C21 . . -B15 H212 C21 . . -B15 N18 C21 C17 . -B15 C19 N18 H191 . -B15 H192 C19 . . -B15 H191 C19 . . -B15 C17 N18 C15 . -B15 H171 C17 . . -B15 H172 C17 . . -B15 C15 C17 C12 . -B15 C16 C15 H16 . -B15 H16 C16 . . -B15 C12 C15 C11 . -B15 H12 C12 . . -B15 C11 C12 C13 . -B15 H11 C11 . . -B15 C13 C11 C10 . -B15 C14 C13 H14 . -B15 H14 C14 . . -B15 C10 C13 N9 . -B15 O10 C10 . . -B15 N9 C10 C8 . -B15 HN9 N9 . . -B15 C8 N9 C7 . -B15 H81 C8 . . -B15 H82 C8 . . -B15 C7 C8 C1 . -B15 H71 C7 . . -B15 H72 C7 . . -B15 C1 C7 C6 . -B15 C6 C1 C5 . -B15 H6 C6 . . -B15 C5 C6 C4 . -B15 H5 C5 . . -B15 C4 C5 C3 . -B15 S C4 N1 . -B15 O1 S . . -B15 O2 S . . -B15 N1 S HN11 . -B15 HN12 N1 . . -B15 HN11 N1 . . -B15 C3 C4 C2 . -B15 H3 C3 . . -B15 C2 C3 H2 . -B15 H2 C2 . END -B15 C1 C2 . ADD -B15 C16 C14 . ADD -B15 C19 C20 . ADD +B15 O6 n/a C22 START +B15 C22 O6 C21 . +B15 O4 C22 CU . +B15 CU O4 O3 . +B15 O3 CU C20 . +B15 C20 O3 O5 . +B15 O5 C20 . . +B15 C21 C22 N18 . +B15 H211 C21 . . +B15 H212 C21 . . +B15 N18 C21 C17 . +B15 C19 N18 H191 . +B15 H192 C19 . . +B15 H191 C19 . . +B15 C17 N18 C15 . +B15 H171 C17 . . +B15 H172 C17 . . +B15 C15 C17 C12 . +B15 C16 C15 H16 . +B15 H16 C16 . . +B15 C12 C15 C11 . +B15 H12 C12 . . +B15 C11 C12 C13 . +B15 H11 C11 . . +B15 C13 C11 C10 . +B15 C14 C13 H14 . +B15 H14 C14 . . +B15 C10 C13 N9 . +B15 O10 C10 . . +B15 N9 C10 C8 . +B15 HN9 N9 . . +B15 C8 N9 C7 . +B15 H81 C8 . . +B15 H82 C8 . . +B15 C7 C8 C1 . +B15 H71 C7 . . +B15 H72 C7 . . +B15 C1 C7 C6 . +B15 C6 C1 C5 . +B15 H6 C6 . . +B15 C5 C6 C4 . +B15 H5 C5 . . +B15 C4 C5 C3 . +B15 S C4 N1 . +B15 O1 S . . +B15 O2 S . . +B15 N1 S HN11 . +B15 HN12 N1 . . +B15 HN11 N1 . . +B15 C3 C4 C2 . +B15 H3 C3 . . +B15 C2 C3 H2 . +B15 H2 C2 . END +B15 C1 C2 . ADD +B15 C16 C14 . ADD +B15 C19 C20 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +B15 C1 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +B15 C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +B15 C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +B15 C4 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +B15 C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +B15 C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +B15 C7 C(C[6a]C[6a]2)(CHHN)(H)2 +B15 C8 C(CC[6a]HH)(NCH)(H)2 +B15 C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +B15 C10 C(C[6a]C[6a]2)(NCH)(O) +B15 C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +B15 C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +B15 C13 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +B15 C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +B15 C15 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +B15 C17 C(C[6a]C[6a]2)(NCC)(H)2 +B15 C19 C(COO)(NCC)(H)2 +B15 C20 C(CHHN)(O)2 +B15 C21 C(COO)(NCC)(H)2 +B15 C22 C(CHHN)(O)2 +B15 N1 N(SC[6a]OO)(H)2 +B15 N9 N(CC[6a]O)(CCHH)(H) +B15 N18 N(CC[6a]HH)(CCHH)2 +B15 O1 O(SC[6a]NO) +B15 O2 O(SC[6a]NO) +B15 O10 O(CC[6a]N) +B15 O3 O(CCO) +B15 O4 O(CCO) +B15 O5 O(CCO) +B15 O6 O(CCO) +B15 S S(C[6a]C[6a]2)(NHH)(O)2 +B15 H2 H(C[6a]C[6a]2) +B15 H3 H(C[6a]C[6a]2) +B15 H5 H(C[6a]C[6a]2) +B15 H6 H(C[6a]C[6a]2) +B15 H71 H(CC[6a]CH) +B15 H72 H(CC[6a]CH) +B15 H81 H(CCHN) +B15 H82 H(CCHN) +B15 H16 H(C[6a]C[6a]2) +B15 H11 H(C[6a]C[6a]2) +B15 H12 H(C[6a]C[6a]2) +B15 H14 H(C[6a]C[6a]2) +B15 H171 H(CC[6a]HN) +B15 H172 H(CC[6a]HN) +B15 H191 H(CCHN) +B15 H192 H(CCHN) +B15 H211 H(CCHN) +B15 H212 H(CCHN) +B15 HN11 H(NHS) +B15 HN12 H(NHS) +B15 HN9 H(NCC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B15 C1 C2 single 1.390 0.020 1.390 0.020 -B15 C6 C1 double 1.390 0.020 1.390 0.020 -B15 C1 C7 single 1.511 0.020 1.511 0.020 -B15 C2 C3 double 1.390 0.020 1.390 0.020 -B15 H2 C2 single 1.082 0.013 0.975 0.010 -B15 C3 C4 single 1.390 0.020 1.390 0.020 -B15 H3 C3 single 1.082 0.013 0.975 0.010 -B15 C4 C5 double 1.390 0.020 1.390 0.020 -B15 S C4 single 1.595 0.020 1.595 0.020 -B15 C5 C6 single 1.390 0.020 1.390 0.020 -B15 H5 C5 single 1.082 0.013 0.975 0.010 -B15 H6 C6 single 1.082 0.013 0.975 0.010 -B15 C7 C8 single 1.524 0.020 1.524 0.020 -B15 H71 C7 single 1.089 0.010 0.989 0.005 -B15 H72 C7 single 1.089 0.010 0.989 0.005 -B15 C8 N9 single 1.450 0.020 1.450 0.020 -B15 H81 C8 single 1.089 0.010 0.989 0.005 -B15 H82 C8 single 1.089 0.010 0.989 0.005 -B15 C16 C14 single 1.390 0.020 1.390 0.020 -B15 C16 C15 double 1.390 0.020 1.390 0.020 -B15 H16 C16 single 1.082 0.013 0.975 0.010 -B15 C10 C13 single 1.500 0.020 1.500 0.020 -B15 N9 C10 single 1.330 0.020 1.330 0.020 -B15 O10 C10 double 1.220 0.020 1.220 0.020 -B15 C11 C12 double 1.390 0.020 1.390 0.020 -B15 C13 C11 single 1.390 0.020 1.390 0.020 -B15 H11 C11 single 1.082 0.013 0.975 0.010 -B15 C12 C15 single 1.390 0.020 1.390 0.020 -B15 H12 C12 single 1.082 0.013 0.975 0.010 -B15 C14 C13 double 1.390 0.020 1.390 0.020 -B15 H14 C14 single 1.082 0.013 0.975 0.010 -B15 C15 C17 single 1.511 0.020 1.511 0.020 -B15 C17 N18 single 1.469 0.020 1.469 0.020 -B15 H171 C17 single 1.089 0.010 0.989 0.005 -B15 H172 C17 single 1.089 0.010 0.989 0.005 -B15 C19 C20 single 1.510 0.020 1.510 0.020 -B15 C19 N18 single 1.469 0.020 1.469 0.020 -B15 H191 C19 single 1.089 0.010 0.989 0.005 -B15 H192 C19 single 1.089 0.010 0.989 0.005 -B15 C20 O3 deloc 1.454 0.020 1.454 0.020 -B15 O5 C20 deloc 1.220 0.020 1.220 0.020 -B15 C21 C22 single 1.510 0.020 1.510 0.020 -B15 N18 C21 single 1.469 0.020 1.469 0.020 -B15 H211 C21 single 1.089 0.010 0.989 0.005 -B15 H212 C21 single 1.089 0.010 0.989 0.005 -B15 O4 C22 deloc 1.454 0.020 1.454 0.020 -B15 C22 O6 deloc 1.220 0.020 1.220 0.020 -B15 N1 S single 1.600 0.020 1.600 0.020 -B15 HN11 N1 single 1.036 0.016 0.914 0.007 -B15 HN12 N1 single 1.036 0.016 0.914 0.007 -B15 HN9 N9 single 1.016 0.010 0.899 0.007 -B15 O1 S double 1.436 0.020 1.436 0.020 -B15 O2 S double 1.436 0.020 1.436 0.020 -B15 O3 CU single 2.010 0.020 2.010 0.020 -B15 CU O4 single 2.010 0.020 2.010 0.020 +B15 O3 CU SINGLE n 2.08 0.22 2.08 0.22 +B15 O4 CU SINGLE n 2.08 0.22 2.08 0.22 +B15 C1 C2 DOUBLE y 1.390 0.0116 1.390 0.0116 +B15 C1 C6 SINGLE y 1.390 0.0116 1.390 0.0116 +B15 C1 C7 SINGLE n 1.510 0.0117 1.510 0.0117 +B15 C2 C3 SINGLE y 1.382 0.0100 1.382 0.0100 +B15 C3 C4 DOUBLE y 1.387 0.0100 1.387 0.0100 +B15 C4 C5 SINGLE y 1.387 0.0100 1.387 0.0100 +B15 C4 S SINGLE n 1.767 0.0100 1.767 0.0100 +B15 C5 C6 DOUBLE y 1.382 0.0100 1.382 0.0100 +B15 C7 C8 SINGLE n 1.509 0.0200 1.509 0.0200 +B15 C8 N9 SINGLE n 1.459 0.0100 1.459 0.0100 +B15 C16 C14 DOUBLE y 1.384 0.0100 1.384 0.0100 +B15 C16 C15 SINGLE y 1.388 0.0100 1.388 0.0100 +B15 C10 C13 SINGLE n 1.501 0.0108 1.501 0.0108 +B15 C10 N9 SINGLE n 1.337 0.0100 1.337 0.0100 +B15 C10 O10 DOUBLE n 1.230 0.0143 1.230 0.0143 +B15 C11 C12 SINGLE y 1.384 0.0100 1.384 0.0100 +B15 C11 C13 DOUBLE y 1.387 0.0100 1.387 0.0100 +B15 C12 C15 DOUBLE y 1.388 0.0100 1.388 0.0100 +B15 C13 C14 SINGLE y 1.387 0.0100 1.387 0.0100 +B15 C15 C17 SINGLE n 1.513 0.0116 1.513 0.0116 +B15 C17 N18 SINGLE n 1.473 0.0128 1.473 0.0128 +B15 C19 C20 SINGLE n 1.518 0.0200 1.518 0.0200 +B15 C19 N18 SINGLE n 1.455 0.0175 1.455 0.0175 +B15 C20 O3 SINGLE n 1.249 0.0161 1.249 0.0161 +B15 C20 O5 DOUBLE n 1.249 0.0161 1.249 0.0161 +B15 C21 C22 SINGLE n 1.518 0.0200 1.518 0.0200 +B15 C21 N18 SINGLE n 1.455 0.0175 1.455 0.0175 +B15 C22 O4 SINGLE n 1.249 0.0161 1.249 0.0161 +B15 C22 O6 DOUBLE n 1.249 0.0161 1.249 0.0161 +B15 N1 S SINGLE n 1.602 0.0108 1.602 0.0108 +B15 O1 S DOUBLE n 1.426 0.0100 1.426 0.0100 +B15 O2 S DOUBLE n 1.426 0.0100 1.426 0.0100 +B15 C2 H2 SINGLE n 1.085 0.0150 0.944 0.0143 +B15 C3 H3 SINGLE n 1.085 0.0150 0.937 0.0168 +B15 C5 H5 SINGLE n 1.085 0.0150 0.937 0.0168 +B15 C6 H6 SINGLE n 1.085 0.0150 0.944 0.0143 +B15 C7 H71 SINGLE n 1.092 0.0100 0.979 0.0168 +B15 C7 H72 SINGLE n 1.092 0.0100 0.979 0.0168 +B15 C8 H81 SINGLE n 1.092 0.0100 0.976 0.0137 +B15 C8 H82 SINGLE n 1.092 0.0100 0.976 0.0137 +B15 C16 H16 SINGLE n 1.085 0.0150 0.944 0.0143 +B15 C11 H11 SINGLE n 1.085 0.0150 0.942 0.0169 +B15 C12 H12 SINGLE n 1.085 0.0150 0.944 0.0143 +B15 C14 H14 SINGLE n 1.085 0.0150 0.942 0.0169 +B15 C17 H171 SINGLE n 1.092 0.0100 0.991 0.0200 +B15 C17 H172 SINGLE n 1.092 0.0100 0.991 0.0200 +B15 C19 H191 SINGLE n 1.092 0.0100 0.978 0.0115 +B15 C19 H192 SINGLE n 1.092 0.0100 0.978 0.0115 +B15 C21 H211 SINGLE n 1.092 0.0100 0.978 0.0115 +B15 C21 H212 SINGLE n 1.092 0.0100 0.978 0.0115 +B15 N1 HN11 SINGLE n 1.018 0.0520 0.860 0.0200 +B15 N1 HN12 SINGLE n 1.018 0.0520 0.860 0.0200 +B15 N9 HN9 SINGLE n 1.013 0.0120 0.868 0.0200 loop_ _chem_comp_angle.comp_id @@ -208,99 +267,99 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -B15 O6 C22 O4 119.000 3.000 -B15 O6 C22 C21 120.500 3.000 -B15 O4 C22 C21 120.000 3.000 -B15 C22 O4 CU 120.000 3.000 -B15 O4 CU O3 144.000 3.000 -B15 CU O3 C20 120.000 3.000 -B15 O3 C20 O5 119.000 3.000 -B15 O3 C20 C19 120.000 3.000 -B15 O5 C20 C19 120.500 3.000 -B15 C22 C21 H211 109.470 3.000 -B15 C22 C21 H212 109.470 3.000 -B15 C22 C21 N18 109.500 3.000 -B15 H211 C21 H212 107.900 3.000 -B15 H211 C21 N18 109.470 3.000 -B15 H212 C21 N18 109.470 3.000 -B15 C21 N18 C19 109.470 3.000 -B15 C21 N18 C17 109.470 3.000 -B15 C19 N18 C17 109.470 3.000 -B15 N18 C19 H192 109.470 3.000 -B15 N18 C19 H191 109.470 3.000 -B15 N18 C19 C20 109.500 3.000 -B15 H192 C19 H191 107.900 3.000 -B15 H192 C19 C20 109.470 3.000 -B15 H191 C19 C20 109.470 3.000 -B15 N18 C17 H171 109.470 3.000 -B15 N18 C17 H172 109.470 3.000 -B15 N18 C17 C15 109.500 3.000 -B15 H171 C17 H172 107.900 3.000 -B15 H171 C17 C15 109.470 3.000 -B15 H172 C17 C15 109.470 3.000 -B15 C17 C15 C16 120.000 3.000 -B15 C17 C15 C12 120.000 3.000 -B15 C16 C15 C12 120.000 3.000 -B15 C15 C16 H16 120.000 3.000 -B15 C15 C16 C14 120.000 3.000 -B15 H16 C16 C14 120.000 3.000 -B15 C15 C12 H12 120.000 3.000 -B15 C15 C12 C11 120.000 3.000 -B15 H12 C12 C11 120.000 3.000 -B15 C12 C11 H11 120.000 3.000 -B15 C12 C11 C13 120.000 3.000 -B15 H11 C11 C13 120.000 3.000 -B15 C11 C13 C14 120.000 3.000 -B15 C11 C13 C10 120.000 3.000 -B15 C14 C13 C10 120.000 3.000 -B15 C13 C14 H14 120.000 3.000 -B15 C13 C14 C16 120.000 3.000 -B15 H14 C14 C16 120.000 3.000 -B15 C13 C10 O10 120.500 3.000 -B15 C13 C10 N9 120.000 3.000 -B15 O10 C10 N9 123.000 3.000 -B15 C10 N9 HN9 120.000 3.000 -B15 C10 N9 C8 121.500 3.000 -B15 HN9 N9 C8 118.500 3.000 -B15 N9 C8 H81 109.470 3.000 -B15 N9 C8 H82 109.470 3.000 -B15 N9 C8 C7 112.000 3.000 -B15 H81 C8 H82 107.900 3.000 -B15 H81 C8 C7 109.470 3.000 -B15 H82 C8 C7 109.470 3.000 -B15 C8 C7 H71 109.470 3.000 -B15 C8 C7 H72 109.470 3.000 -B15 C8 C7 C1 109.470 3.000 -B15 H71 C7 H72 107.900 3.000 -B15 H71 C7 C1 109.470 3.000 -B15 H72 C7 C1 109.470 3.000 -B15 C7 C1 C6 120.000 3.000 -B15 C7 C1 C2 120.000 3.000 -B15 C6 C1 C2 120.000 3.000 -B15 C1 C6 H6 120.000 3.000 -B15 C1 C6 C5 120.000 3.000 -B15 H6 C6 C5 120.000 3.000 -B15 C6 C5 H5 120.000 3.000 -B15 C6 C5 C4 120.000 3.000 -B15 H5 C5 C4 120.000 3.000 -B15 C5 C4 S 120.000 3.000 -B15 C5 C4 C3 120.000 3.000 -B15 S C4 C3 120.000 3.000 -B15 C4 S O1 109.500 3.000 -B15 C4 S O2 109.500 3.000 -B15 C4 S N1 109.500 3.000 -B15 O1 S O2 109.500 3.000 -B15 O1 S N1 109.500 3.000 -B15 O2 S N1 109.500 3.000 -B15 S N1 HN12 120.000 3.000 -B15 S N1 HN11 120.000 3.000 -B15 HN12 N1 HN11 120.000 3.000 -B15 C4 C3 H3 120.000 3.000 -B15 C4 C3 C2 120.000 3.000 -B15 H3 C3 C2 120.000 3.000 -B15 C3 C2 H2 120.000 3.000 -B15 C3 C2 C1 120.000 3.000 -B15 H2 C2 C1 120.000 3.000 +B15 CU O3 C20 109.47 5.0 +B15 CU O4 C22 109.47 5.0 +B15 C2 C1 C6 118.016 1.50 +B15 C2 C1 C7 120.992 1.98 +B15 C6 C1 C7 120.992 1.98 +B15 C1 C2 C3 121.323 1.50 +B15 C1 C2 H2 119.412 1.50 +B15 C3 C2 H2 119.265 1.50 +B15 C2 C3 C4 119.420 1.50 +B15 C2 C3 H3 120.348 1.50 +B15 C4 C3 H3 120.231 1.50 +B15 C3 C4 C5 120.498 1.50 +B15 C3 C4 S 119.751 1.50 +B15 C5 C4 S 119.751 1.50 +B15 C4 C5 C6 119.420 1.50 +B15 C4 C5 H5 120.231 1.50 +B15 C6 C5 H5 120.348 1.50 +B15 C1 C6 C5 121.323 1.50 +B15 C1 C6 H6 119.412 1.50 +B15 C5 C6 H6 119.265 1.50 +B15 C1 C7 C8 112.595 3.00 +B15 C1 C7 H71 109.203 1.50 +B15 C1 C7 H72 109.203 1.50 +B15 C8 C7 H71 108.963 1.50 +B15 C8 C7 H72 108.963 1.50 +B15 H71 C7 H72 107.848 1.76 +B15 C7 C8 N9 112.312 1.50 +B15 C7 C8 H81 109.173 1.50 +B15 C7 C8 H82 109.173 1.50 +B15 N9 C8 H81 109.119 1.50 +B15 N9 C8 H82 109.119 1.50 +B15 H81 C8 H82 108.141 1.50 +B15 C14 C16 C15 120.814 1.50 +B15 C14 C16 H16 119.607 1.50 +B15 C15 C16 H16 119.580 1.50 +B15 C13 C10 N9 116.944 1.50 +B15 C13 C10 O10 120.935 1.50 +B15 N9 C10 O10 122.121 1.50 +B15 C12 C11 C13 120.469 1.50 +B15 C12 C11 H11 119.673 1.50 +B15 C13 C11 H11 119.858 1.50 +B15 C11 C12 C15 120.814 1.50 +B15 C11 C12 H12 119.607 1.50 +B15 C15 C12 H12 119.580 1.50 +B15 C10 C13 C11 120.514 3.00 +B15 C10 C13 C14 120.514 3.00 +B15 C11 C13 C14 118.973 1.50 +B15 C16 C14 C13 120.469 1.50 +B15 C16 C14 H14 119.673 1.50 +B15 C13 C14 H14 119.858 1.50 +B15 C16 C15 C12 118.462 1.50 +B15 C16 C15 C17 120.769 1.50 +B15 C12 C15 C17 120.769 1.50 +B15 C15 C17 N18 113.238 2.75 +B15 C15 C17 H171 108.995 1.50 +B15 C15 C17 H172 108.995 1.50 +B15 N18 C17 H171 108.917 1.50 +B15 N18 C17 H172 108.917 1.50 +B15 H171 C17 H172 107.886 1.50 +B15 C20 C19 N18 113.086 1.50 +B15 C20 C19 H191 108.753 1.50 +B15 C20 C19 H192 108.753 1.50 +B15 N18 C19 H191 109.208 1.79 +B15 N18 C19 H192 109.208 1.79 +B15 H191 C19 H192 107.736 1.69 +B15 C19 C20 O3 117.195 2.24 +B15 C19 C20 O5 117.195 2.24 +B15 O3 C20 O5 125.611 1.50 +B15 C22 C21 N18 113.086 1.50 +B15 C22 C21 H211 108.753 1.50 +B15 C22 C21 H212 108.753 1.50 +B15 N18 C21 H211 109.208 1.79 +B15 N18 C21 H212 109.208 1.79 +B15 H211 C21 H212 107.736 1.69 +B15 C21 C22 O4 117.195 2.24 +B15 C21 C22 O6 117.195 2.24 +B15 O4 C22 O6 125.611 1.50 +B15 S N1 HN11 113.417 3.00 +B15 S N1 HN12 113.417 3.00 +B15 HN11 N1 HN12 116.246 3.00 +B15 C8 N9 C10 122.339 1.50 +B15 C8 N9 HN9 117.929 3.00 +B15 C10 N9 HN9 119.733 3.00 +B15 C17 N18 C19 112.666 3.00 +B15 C17 N18 C21 112.666 3.00 +B15 C19 N18 C21 112.602 3.00 +B15 C4 S N1 108.409 1.50 +B15 C4 S O1 107.403 1.50 +B15 C4 S O2 107.403 1.50 +B15 N1 S O1 107.150 1.50 +B15 N1 S O2 107.150 1.50 +B15 O1 S O2 119.006 1.50 +B15 O3 CU O4 120.0 5.0 loop_ _chem_comp_tor.comp_id @@ -312,35 +371,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -B15 var_1 O6 C22 O4 CU 143.407 20.000 1 -B15 var_2 C22 O4 CU O3 0.000 20.000 1 -B15 var_3 C20 O3 CU O4 0.000 20.000 1 -B15 var_4 CU O3 C20 O5 -113.271 20.000 1 -B15 var_5 O6 C22 C21 N18 115.538 20.000 3 -B15 var_6 C22 C21 N18 C17 -31.921 20.000 1 -B15 var_7 C21 N18 C19 C20 38.039 20.000 1 -B15 var_8 N18 C19 C20 O3 -119.200 20.000 3 -B15 var_9 C21 N18 C17 C15 -165.126 20.000 1 -B15 var_10 N18 C17 C15 C12 84.674 20.000 2 -B15 CONST_1 C17 C15 C16 C14 180.000 0.000 0 -B15 CONST_2 C15 C16 C14 C13 0.000 0.000 0 -B15 CONST_3 C17 C15 C12 C11 180.000 0.000 0 -B15 CONST_4 C15 C12 C11 C13 0.000 0.000 0 -B15 CONST_5 C12 C11 C13 C10 180.000 0.000 0 -B15 CONST_6 C11 C13 C14 C16 0.000 0.000 0 -B15 var_11 C11 C13 C10 N9 -179.998 20.000 1 -B15 CONST_7 C13 C10 N9 C8 180.000 0.000 0 -B15 var_12 C10 N9 C8 C7 179.955 20.000 3 -B15 var_13 N9 C8 C7 C1 179.974 20.000 3 -B15 var_14 C8 C7 C1 C6 -89.955 20.000 2 -B15 CONST_8 C7 C1 C2 C3 180.000 0.000 0 -B15 CONST_9 C7 C1 C6 C5 180.000 0.000 0 -B15 CONST_10 C1 C6 C5 C4 0.000 0.000 0 -B15 CONST_11 C6 C5 C4 C3 0.000 0.000 0 -B15 var_15 C5 C4 S N1 -90.268 20.000 1 -B15 var_16 C4 S N1 HN11 -119.995 20.000 1 -B15 CONST_12 C5 C4 C3 C2 0.000 0.000 0 -B15 CONST_13 C4 C3 C2 C1 0.000 0.000 0 +B15 const_0 C7 C1 C2 C3 180.000 0.0 1 +B15 const_1 C7 C1 C6 C5 180.000 0.0 1 +B15 sp2_sp3_1 C2 C1 C7 C8 -90.000 20.0 6 +B15 const_2 C13 C11 C12 C15 0.000 0.0 1 +B15 const_3 C12 C11 C13 C10 180.000 0.0 1 +B15 const_4 C11 C12 C15 C17 180.000 0.0 1 +B15 const_5 C10 C13 C14 C16 180.000 0.0 1 +B15 sp2_sp3_2 C16 C15 C17 N18 -90.000 20.0 6 +B15 sp3_sp3_1 C15 C17 N18 C19 -60.000 10.0 3 +B15 sp2_sp3_3 O3 C20 C19 N18 120.000 20.0 6 +B15 sp3_sp3_2 C20 C19 N18 C17 180.000 10.0 3 +B15 sp2_sp3_4 O4 C22 C21 N18 120.000 20.0 6 +B15 sp3_sp3_3 C22 C21 N18 C17 -60.000 10.0 3 +B15 const_6 C1 C2 C3 C4 0.000 0.0 1 +B15 sp3_sp3_4 HN11 N1 S O1 -60.000 10.0 3 +B15 const_7 C2 C3 C4 S 180.000 0.0 1 +B15 sp2_sp3_5 C3 C4 S N1 30.000 20.0 6 +B15 const_8 S C4 C5 C6 180.000 0.0 1 +B15 const_9 C4 C5 C6 C1 0.000 0.0 1 +B15 sp3_sp3_5 C1 C7 C8 N9 180.000 10.0 3 +B15 sp2_sp3_6 C10 N9 C8 C7 120.000 20.0 6 +B15 const_10 C13 C14 C16 C15 0.000 0.0 1 +B15 const_11 C17 C15 C16 C14 180.000 0.0 1 +B15 sp2_sp2_1 N9 C10 C13 C11 180.000 5.0 2 +B15 sp2_sp2_2 O10 C10 N9 C8 0.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -350,62 +405,80 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -B15 chir_01 N18 C17 C19 C21 negativ . . . . . -B15 chir_02 S C4 N1 O1 positiv . . . . . -B15 chir_03 CU . . O4 cross5 . O3 . . . +B15 chir_1 N18 C19 C21 C17 both +B15 chir_2 S O1 O2 N1 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -B15 plan-1 C1 0.020 -B15 plan-1 C2 0.020 -B15 plan-1 C6 0.020 -B15 plan-1 C7 0.020 -B15 plan-1 C3 0.020 -B15 plan-1 C4 0.020 -B15 plan-1 C5 0.020 -B15 plan-1 H2 0.020 -B15 plan-1 H3 0.020 -B15 plan-1 S 0.020 -B15 plan-1 H5 0.020 -B15 plan-1 H6 0.020 -B15 plan-2 C16 0.020 -B15 plan-2 C14 0.020 -B15 plan-2 C15 0.020 -B15 plan-2 H16 0.020 +B15 plan-1 C1 0.020 +B15 plan-1 C2 0.020 +B15 plan-1 C3 0.020 +B15 plan-1 C4 0.020 +B15 plan-1 C5 0.020 +B15 plan-1 C6 0.020 +B15 plan-1 C7 0.020 +B15 plan-1 H2 0.020 +B15 plan-1 H3 0.020 +B15 plan-1 H5 0.020 +B15 plan-1 H6 0.020 +B15 plan-1 S 0.020 +B15 plan-2 C10 0.020 B15 plan-2 C11 0.020 B15 plan-2 C12 0.020 B15 plan-2 C13 0.020 +B15 plan-2 C14 0.020 +B15 plan-2 C15 0.020 +B15 plan-2 C16 0.020 +B15 plan-2 C17 0.020 B15 plan-2 H11 0.020 B15 plan-2 H12 0.020 -B15 plan-2 C10 0.020 B15 plan-2 H14 0.020 -B15 plan-2 C17 0.020 +B15 plan-2 H16 0.020 B15 plan-3 C10 0.020 B15 plan-3 C13 0.020 -B15 plan-3 N9 0.020 +B15 plan-3 N9 0.020 B15 plan-3 O10 0.020 -B15 plan-3 HN9 0.020 -B15 plan-4 C20 0.020 B15 plan-4 C19 0.020 -B15 plan-4 O3 0.020 -B15 plan-4 O5 0.020 -B15 plan-5 C22 0.020 +B15 plan-4 C20 0.020 +B15 plan-4 O3 0.020 +B15 plan-4 O5 0.020 B15 plan-5 C21 0.020 -B15 plan-5 O4 0.020 -B15 plan-5 O6 0.020 -B15 plan-6 N1 0.020 -B15 plan-6 S 0.020 -B15 plan-6 HN11 0.020 -B15 plan-6 HN12 0.020 -B15 plan-7 N9 0.020 -B15 plan-7 C8 0.020 -B15 plan-7 C10 0.020 -B15 plan-7 HN9 0.020 +B15 plan-5 C22 0.020 +B15 plan-5 O4 0.020 +B15 plan-5 O6 0.020 +B15 plan-6 C10 0.020 +B15 plan-6 C8 0.020 +B15 plan-6 HN9 0.020 +B15 plan-6 N9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +B15 ring-1 C1 YES +B15 ring-1 C2 YES +B15 ring-1 C3 YES +B15 ring-1 C4 YES +B15 ring-1 C5 YES +B15 ring-1 C6 YES +B15 ring-2 C16 YES +B15 ring-2 C11 YES +B15 ring-2 C12 YES +B15 ring-2 C13 YES +B15 ring-2 C14 YES +B15 ring-2 C15 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +B15 acedrg 311 'dictionary generator' +B15 'acedrg_database' 12 'data source' +B15 rdkit 2019.09.1 'Chemoinformatics tool' +B15 servalcat 0.4.93 'optimization tool' +B15 metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/B17.cif b/b/B17.cif index d7451ea54..7513967ba 100644 --- a/b/B17.cif +++ b/b/B17.cif @@ -7,72 +7,73 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -B17 B17 '{1-[4-(AMINOSULFONYL)PHENYL]-11-[(CA' NON-POLYMER 54 31 . +B17 B17 . NON-POLYMER 53 30 . data_comp_B17 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B17 O6 O O -0.500 0.000 0.000 0.000 -B17 C17 C C 0.000 0.824 -0.818 -0.466 -B17 O5 O O2 -0.500 1.076 -0.968 -1.682 -B17 CU1 CU CU 0.000 2.549 -1.408 -1.964 -B17 O3 O O2 -0.500 3.970 -2.008 -1.830 -B17 C14 C C 0.000 3.780 -2.742 -0.834 -B17 O4 O O -0.500 4.528 -2.863 0.161 -B17 C11 C CH2 0.000 2.449 -3.461 -1.077 -B17 H112 H H 0.000 2.634 -4.534 -1.162 -B17 H111 H H 0.000 2.010 -3.094 -2.007 -B17 C16 C CH2 0.000 1.672 -1.783 0.369 -B17 H161 H H 0.000 1.376 -1.631 1.409 -B17 H162 H H 0.000 2.710 -1.471 0.238 -B17 N1 N NT 0.000 1.538 -3.211 0.020 -B17 C8 C CH2 0.000 0.156 -3.532 -0.361 -B17 H81 H H 0.000 0.123 -4.528 -0.806 -B17 H82 H H 0.000 -0.201 -2.798 -1.087 -B17 C15 C CH2 0.000 -0.737 -3.497 0.882 -B17 H152 H H 0.000 -0.329 -4.167 1.642 -B17 H153 H H 0.000 -1.745 -3.822 0.615 -B17 O14 O O2 0.000 -0.786 -2.164 1.396 -B17 C13 C CH2 0.000 -1.597 -2.021 2.563 -B17 H131 H H 0.000 -1.207 -2.660 3.358 -B17 H132 H H 0.000 -2.623 -2.316 2.332 -B17 C12 C CH2 0.000 -1.576 -0.562 3.023 -B17 H121 H H 0.000 -0.542 -0.242 3.170 -B17 H122 H H 0.000 -2.122 -0.469 3.965 -B17 O11 O O2 0.000 -2.194 0.260 2.030 -B17 C10 C CH2 0.000 -2.226 1.649 2.362 -B17 H101 H H 0.000 -1.206 2.015 2.495 -B17 H102 H H 0.000 -2.785 1.788 3.290 -B17 C9 C CH2 0.000 -2.906 2.427 1.234 -B17 H91 H H 0.000 -2.399 2.217 0.291 -B17 H92 H H 0.000 -2.851 3.497 1.446 -B17 N8 N NH1 0.000 -4.310 2.020 1.136 -B17 HN8 H H 0.000 -4.678 1.321 1.766 -B17 C7 C C 0.000 -5.110 2.577 0.206 -B17 O7 O O 0.000 -4.667 3.418 -0.551 -B17 C1 C CR6 0.000 -6.527 2.165 0.106 -B17 C6 C CR16 0.000 -7.037 1.195 0.971 -B17 H6 H H 0.000 -6.397 0.744 1.720 -B17 C5 C CR16 0.000 -8.358 0.811 0.869 -B17 H5 H H 0.000 -8.755 0.059 1.540 -B17 C4 C CR6 0.000 -9.177 1.385 -0.087 -B17 C3 C CR16 0.000 -8.677 2.347 -0.947 -B17 H3 H H 0.000 -9.323 2.793 -1.693 -B17 C2 C CR16 0.000 -7.358 2.741 -0.855 -B17 H2 H H 0.000 -6.968 3.494 -1.529 -B17 S S ST 0.000 -10.863 0.889 -0.210 -B17 O1 O OS 0.000 -11.553 1.965 -0.830 -B17 O2 O OS 0.000 -11.221 0.365 1.061 -B17 N N NH2 0.000 -10.924 -0.379 -1.273 -B17 HN2 H H 0.000 -11.809 -0.830 -1.498 -B17 HN1 H H 0.000 -10.077 -0.729 -1.718 +B17 CU1 CU1 CU CU 2.00 6.422 1.170 -1.373 +B17 S S S S3 0 -8.124 -1.157 -0.692 +B17 N N N N32 0 -7.770 -2.401 -1.636 +B17 O1 O1 O O 0 -9.037 -0.332 -1.413 +B17 O2 O2 O O 0 -8.534 -1.691 0.565 +B17 C1 C1 C CR6 0 -4.281 1.222 -0.005 +B17 C2 C2 C CR16 0 -5.167 1.561 -1.027 +B17 C3 C3 C CR16 0 -6.330 0.848 -1.242 +B17 C4 C4 C CR6 0 -6.638 -0.230 -0.426 +B17 C5 C5 C CR16 0 -5.772 -0.592 0.593 +B17 C6 C6 C CR16 0 -4.612 0.130 0.798 +B17 C7 C7 C C 0 -3.029 2.066 0.148 +B17 O7 O7 O O 0 -2.823 3.014 -0.619 +B17 N8 N8 N NH1 0 -2.147 1.765 1.119 +B17 C9 C9 C CH2 0 -0.899 2.496 1.310 +B17 C10 C10 C CH2 0 -0.052 2.026 2.474 +B17 O11 O11 O O2 0 0.279 0.654 2.278 +B17 C12 C12 C CH2 0 1.151 0.009 3.199 +B17 C13 C13 C CH2 0 1.247 -1.450 2.866 +B17 O14 O14 O O2 0 1.870 -1.594 1.595 +B17 C15 C15 C CH2 0 2.957 -2.504 1.396 +B17 C8 C8 C CH2 0 3.637 -2.165 0.094 +B17 N1 N1 N N30 0 4.808 -1.250 0.204 +B17 C11 C11 C CH2 0 5.888 -1.525 -0.794 +B17 C14 C14 C C 0 7.238 -0.858 -0.499 +B17 O3 O3 O OC -1 7.654 0.001 -1.312 +B17 O4 O4 O O 0 7.832 -1.222 0.538 +B17 C16 C16 C CH2 0 4.524 0.196 0.487 +B17 C17 C17 C C 0 4.061 1.033 -0.720 +B17 O5 O5 O OC -1 4.858 1.887 -1.177 +B17 O6 O6 O O 0 2.904 0.830 -1.149 +B17 HN1 HN1 H H 0 -8.457 -2.872 -1.853 +B17 HN2 HN2 H H 0 -7.228 -2.203 -2.274 +B17 H2 H2 H H 0 -4.977 2.291 -1.589 +B17 H3 H3 H H 0 -6.910 1.096 -1.935 +B17 H5 H5 H H 0 -5.973 -1.321 1.146 +B17 H6 H6 H H 0 -4.041 -0.131 1.496 +B17 HN8 HN8 H H 0 -2.292 1.122 1.676 +B17 H91 H91 H H 0 -1.108 3.444 1.436 +B17 H92 H92 H H 0 -0.370 2.431 0.489 +B17 H101 H101 H H 0 -0.552 2.135 3.315 +B17 H102 H102 H H 0 0.767 2.568 2.530 +B17 H121 H121 H H 0 0.811 0.113 4.116 +B17 H122 H122 H H 0 2.046 0.416 3.153 +B17 H131 H131 H H 0 0.347 -1.843 2.839 +B17 H132 H132 H H 0 1.766 -1.914 3.561 +B17 H152 H152 H H 0 2.621 -3.428 1.372 +B17 H153 H153 H H 0 3.608 -2.427 2.130 +B17 H81 H81 H H 0 2.972 -1.765 -0.506 +B17 H82 H82 H H 0 3.917 -3.012 -0.316 +B17 H111 H111 H H 0 5.582 -1.236 -1.678 +B17 H112 H112 H H 0 6.041 -2.490 -0.844 +B17 H161 H161 H H 0 5.328 0.610 0.860 +B17 H162 H162 H H 0 3.836 0.259 1.180 loop_ _chem_comp_tree.comp_id @@ -80,127 +81,186 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -B17 O6 n/a C17 START -B17 C17 O6 C16 . -B17 O5 C17 CU1 . -B17 CU1 O5 O3 . -B17 O3 CU1 C14 . -B17 C14 O3 C11 . -B17 O4 C14 . . -B17 C11 C14 H111 . -B17 H112 C11 . . -B17 H111 C11 . . -B17 C16 C17 N1 . -B17 H161 C16 . . -B17 H162 C16 . . -B17 N1 C16 C8 . -B17 C8 N1 C15 . -B17 H81 C8 . . -B17 H82 C8 . . -B17 C15 C8 O14 . -B17 H152 C15 . . -B17 H153 C15 . . -B17 O14 C15 C13 . -B17 C13 O14 C12 . -B17 H131 C13 . . -B17 H132 C13 . . -B17 C12 C13 O11 . -B17 H121 C12 . . -B17 H122 C12 . . -B17 O11 C12 C10 . -B17 C10 O11 C9 . -B17 H101 C10 . . -B17 H102 C10 . . -B17 C9 C10 N8 . -B17 H91 C9 . . -B17 H92 C9 . . -B17 N8 C9 C7 . -B17 HN8 N8 . . -B17 C7 N8 C1 . -B17 O7 C7 . . -B17 C1 C7 C6 . -B17 C6 C1 C5 . -B17 H6 C6 . . -B17 C5 C6 C4 . -B17 H5 C5 . . -B17 C4 C5 S . -B17 C3 C4 C2 . -B17 H3 C3 . . -B17 C2 C3 H2 . -B17 H2 C2 . . -B17 S C4 N . -B17 O1 S . . -B17 O2 S . . -B17 N S HN1 . -B17 HN2 N . . -B17 HN1 N . END -B17 C1 C2 . ADD -B17 N1 C11 . ADD +B17 O6 n/a C17 START +B17 C17 O6 C16 . +B17 O5 C17 CU1 . +B17 CU1 O5 O3 . +B17 O3 CU1 C14 . +B17 C14 O3 C11 . +B17 O4 C14 . . +B17 C11 C14 H111 . +B17 H112 C11 . . +B17 H111 C11 . . +B17 C16 C17 N1 . +B17 H161 C16 . . +B17 H162 C16 . . +B17 N1 C16 C8 . +B17 C8 N1 C15 . +B17 H81 C8 . . +B17 H82 C8 . . +B17 C15 C8 O14 . +B17 H152 C15 . . +B17 H153 C15 . . +B17 O14 C15 C13 . +B17 C13 O14 C12 . +B17 H131 C13 . . +B17 H132 C13 . . +B17 C12 C13 O11 . +B17 H121 C12 . . +B17 H122 C12 . . +B17 O11 C12 C10 . +B17 C10 O11 C9 . +B17 H101 C10 . . +B17 H102 C10 . . +B17 C9 C10 N8 . +B17 H91 C9 . . +B17 H92 C9 . . +B17 N8 C9 C7 . +B17 HN8 N8 . . +B17 C7 N8 C1 . +B17 O7 C7 . . +B17 C1 C7 C6 . +B17 C6 C1 C5 . +B17 H6 C6 . . +B17 C5 C6 C4 . +B17 H5 C5 . . +B17 C4 C5 S . +B17 C3 C4 C2 . +B17 H3 C3 . . +B17 C2 C3 H2 . +B17 H2 C2 . . +B17 S C4 N . +B17 O1 S . . +B17 O2 S . . +B17 N S HN1 . +B17 HN2 N . . +B17 HN1 N . END +B17 C1 C2 . ADD +B17 N1 C11 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +B17 S S(C[6a]C[6a]2)(NHH)(O)2 +B17 N N(SC[6a]OO)(H)2 +B17 O1 O(SC[6a]NO) +B17 O2 O(SC[6a]NO) +B17 C1 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +B17 C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +B17 C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +B17 C4 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +B17 C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +B17 C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +B17 C7 C(C[6a]C[6a]2)(NCH)(O) +B17 O7 O(CC[6a]N) +B17 N8 N(CC[6a]O)(CCHH)(H) +B17 C9 C(CHHO)(NCH)(H)2 +B17 C10 C(CHHN)(OC)(H)2 +B17 O11 O(CCHH)2 +B17 C12 C(CHHO)(OC)(H)2 +B17 C13 C(CHHO)(OC)(H)2 +B17 O14 O(CCHH)2 +B17 C15 C(CHHN)(OC)(H)2 +B17 C8 C(CHHO)(NCC)(H)2 +B17 N1 N(CCHH)3 +B17 C11 C(COO)(NCC)(H)2 +B17 C14 C(CHHN)(O)2 +B17 O3 O(CCO) +B17 O4 O(CCO) +B17 C16 C(COO)(NCC)(H)2 +B17 C17 C(CHHN)(O)2 +B17 O5 O(CCO) +B17 O6 O(CCO) +B17 HN1 H(NHS) +B17 HN2 H(NHS) +B17 H2 H(C[6a]C[6a]2) +B17 H3 H(C[6a]C[6a]2) +B17 H5 H(C[6a]C[6a]2) +B17 H6 H(C[6a]C[6a]2) +B17 HN8 H(NCC) +B17 H91 H(CCHN) +B17 H92 H(CCHN) +B17 H101 H(CCHO) +B17 H102 H(CCHO) +B17 H121 H(CCHO) +B17 H122 H(CCHO) +B17 H131 H(CCHO) +B17 H132 H(CCHO) +B17 H152 H(CCHO) +B17 H153 H(CCHO) +B17 H81 H(CCHN) +B17 H82 H(CCHN) +B17 H111 H(CCHN) +B17 H112 H(CCHN) +B17 H161 H(CCHN) +B17 H162 H(CCHN) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B17 N S single 1.600 0.020 1.600 0.020 -B17 O1 S double 1.436 0.020 1.436 0.020 -B17 O2 S double 1.436 0.020 1.436 0.020 -B17 S C4 single 1.595 0.020 1.595 0.020 -B17 HN1 N single 1.036 0.016 0.914 0.007 -B17 HN2 N single 1.036 0.016 0.914 0.007 -B17 C1 C2 single 1.390 0.020 1.390 0.020 -B17 C6 C1 double 1.390 0.020 1.390 0.020 -B17 C1 C7 single 1.500 0.020 1.500 0.020 -B17 C2 C3 double 1.390 0.020 1.390 0.020 -B17 H2 C2 single 1.082 0.013 0.975 0.010 -B17 C3 C4 single 1.390 0.020 1.390 0.020 -B17 H3 C3 single 1.082 0.013 0.975 0.010 -B17 C4 C5 double 1.390 0.020 1.390 0.020 -B17 C5 C6 single 1.390 0.020 1.390 0.020 -B17 H5 C5 single 1.082 0.013 0.975 0.010 -B17 H6 C6 single 1.082 0.013 0.975 0.010 -B17 O7 C7 double 1.220 0.020 1.220 0.020 -B17 C7 N8 single 1.330 0.020 1.330 0.020 -B17 N8 C9 single 1.450 0.020 1.450 0.020 -B17 HN8 N8 single 1.016 0.010 0.899 0.007 -B17 C9 C10 single 1.524 0.020 1.524 0.020 -B17 H91 C9 single 1.089 0.010 0.989 0.005 -B17 H92 C9 single 1.089 0.010 0.989 0.005 -B17 C10 O11 single 1.426 0.020 1.426 0.020 -B17 H101 C10 single 1.089 0.010 0.989 0.005 -B17 H102 C10 single 1.089 0.010 0.989 0.005 -B17 O11 C12 single 1.426 0.020 1.426 0.020 -B17 C12 C13 single 1.524 0.020 1.524 0.020 -B17 H121 C12 single 1.089 0.010 0.989 0.005 -B17 H122 C12 single 1.089 0.010 0.989 0.005 -B17 C13 O14 single 1.426 0.020 1.426 0.020 -B17 H131 C13 single 1.089 0.010 0.989 0.005 -B17 H132 C13 single 1.089 0.010 0.989 0.005 -B17 O14 C15 single 1.426 0.020 1.426 0.020 -B17 C15 C8 single 1.524 0.020 1.524 0.020 -B17 H152 C15 single 1.089 0.010 0.989 0.005 -B17 H153 C15 single 1.089 0.010 0.989 0.005 -B17 C8 N1 single 1.469 0.020 1.469 0.020 -B17 H81 C8 single 1.089 0.010 0.989 0.005 -B17 H82 C8 single 1.089 0.010 0.989 0.005 -B17 N1 C11 single 1.469 0.020 1.469 0.020 -B17 N1 C16 single 1.469 0.020 1.469 0.020 -B17 C11 C14 single 1.510 0.020 1.510 0.020 -B17 H111 C11 single 1.089 0.010 0.989 0.005 -B17 H112 C11 single 1.089 0.010 0.989 0.005 -B17 C14 O3 deloc 1.454 0.020 1.454 0.020 -B17 O4 C14 deloc 1.220 0.020 1.220 0.020 -B17 O3 CU1 single 2.010 0.020 2.010 0.020 -B17 C16 C17 single 1.510 0.020 1.510 0.020 -B17 H161 C16 single 1.089 0.010 0.989 0.005 -B17 H162 C16 single 1.089 0.010 0.989 0.005 -B17 O5 C17 deloc 1.454 0.020 1.454 0.020 -B17 C17 O6 deloc 1.220 0.020 1.220 0.020 -B17 CU1 O5 single 2.010 0.020 2.010 0.020 +B17 O3 CU1 SINGLE n 2.08 0.22 2.08 0.22 +B17 O5 CU1 SINGLE n 2.08 0.22 2.08 0.22 +B17 S N SINGLE n 1.602 0.0108 1.602 0.0108 +B17 S O1 DOUBLE n 1.426 0.0100 1.426 0.0100 +B17 S O2 DOUBLE n 1.426 0.0100 1.426 0.0100 +B17 S C4 SINGLE n 1.767 0.0100 1.767 0.0100 +B17 C1 C2 DOUBLE y 1.389 0.0100 1.389 0.0100 +B17 C1 C6 SINGLE y 1.389 0.0100 1.389 0.0100 +B17 C1 C7 SINGLE n 1.501 0.0108 1.501 0.0108 +B17 C2 C3 SINGLE y 1.381 0.0100 1.381 0.0100 +B17 C3 C4 DOUBLE y 1.387 0.0100 1.387 0.0100 +B17 C4 C5 SINGLE y 1.387 0.0100 1.387 0.0100 +B17 C5 C6 DOUBLE y 1.381 0.0100 1.381 0.0100 +B17 C7 O7 DOUBLE n 1.230 0.0143 1.230 0.0143 +B17 C7 N8 SINGLE n 1.337 0.0100 1.337 0.0100 +B17 N8 C9 SINGLE n 1.454 0.0100 1.454 0.0100 +B17 C9 C10 SINGLE n 1.506 0.0200 1.506 0.0200 +B17 C10 O11 SINGLE n 1.419 0.0115 1.419 0.0115 +B17 O11 C12 SINGLE n 1.419 0.0100 1.419 0.0100 +B17 C12 C13 SINGLE n 1.499 0.0100 1.499 0.0100 +B17 C13 O14 SINGLE n 1.419 0.0100 1.419 0.0100 +B17 O14 C15 SINGLE n 1.427 0.0107 1.427 0.0107 +B17 C15 C8 SINGLE n 1.504 0.0100 1.504 0.0100 +B17 C8 N1 SINGLE n 1.471 0.0115 1.471 0.0115 +B17 N1 C11 SINGLE n 1.462 0.0151 1.462 0.0151 +B17 N1 C16 SINGLE n 1.462 0.0151 1.462 0.0151 +B17 C11 C14 SINGLE n 1.518 0.0200 1.518 0.0200 +B17 C14 O3 SINGLE n 1.249 0.0161 1.249 0.0161 +B17 C14 O4 DOUBLE n 1.249 0.0161 1.249 0.0161 +B17 C16 C17 SINGLE n 1.518 0.0200 1.518 0.0200 +B17 C17 O5 SINGLE n 1.249 0.0161 1.249 0.0161 +B17 C17 O6 DOUBLE n 1.249 0.0161 1.249 0.0161 +B17 N HN1 SINGLE n 1.018 0.0520 0.860 0.0200 +B17 N HN2 SINGLE n 1.018 0.0520 0.860 0.0200 +B17 C2 H2 SINGLE n 1.085 0.0150 0.942 0.0169 +B17 C3 H3 SINGLE n 1.085 0.0150 0.937 0.0168 +B17 C5 H5 SINGLE n 1.085 0.0150 0.937 0.0168 +B17 C6 H6 SINGLE n 1.085 0.0150 0.942 0.0169 +B17 N8 HN8 SINGLE n 1.013 0.0120 0.868 0.0200 +B17 C9 H91 SINGLE n 1.092 0.0100 0.979 0.0175 +B17 C9 H92 SINGLE n 1.092 0.0100 0.979 0.0175 +B17 C10 H101 SINGLE n 1.092 0.0100 0.982 0.0191 +B17 C10 H102 SINGLE n 1.092 0.0100 0.982 0.0191 +B17 C12 H121 SINGLE n 1.092 0.0100 0.983 0.0114 +B17 C12 H122 SINGLE n 1.092 0.0100 0.983 0.0114 +B17 C13 H131 SINGLE n 1.092 0.0100 0.983 0.0114 +B17 C13 H132 SINGLE n 1.092 0.0100 0.983 0.0114 +B17 C15 H152 SINGLE n 1.092 0.0100 0.983 0.0114 +B17 C15 H153 SINGLE n 1.092 0.0100 0.983 0.0114 +B17 C8 H81 SINGLE n 1.092 0.0100 0.980 0.0176 +B17 C8 H82 SINGLE n 1.092 0.0100 0.980 0.0176 +B17 C11 H111 SINGLE n 1.092 0.0100 0.978 0.0115 +B17 C11 H112 SINGLE n 1.092 0.0100 0.978 0.0115 +B17 C16 H161 SINGLE n 1.092 0.0100 0.978 0.0115 +B17 C16 H162 SINGLE n 1.092 0.0100 0.978 0.0115 loop_ _chem_comp_angle.comp_id @@ -209,101 +269,101 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -B17 O6 C17 O5 119.000 3.000 -B17 O6 C17 C16 120.500 3.000 -B17 O5 C17 C16 120.000 3.000 -B17 C17 O5 CU1 120.000 3.000 -B17 O5 CU1 O3 180.000 3.000 -B17 CU1 O3 C14 120.000 3.000 -B17 O3 C14 O4 119.000 3.000 -B17 O3 C14 C11 120.000 3.000 -B17 O4 C14 C11 120.500 3.000 -B17 C14 C11 H112 109.470 3.000 -B17 C14 C11 H111 109.470 3.000 -B17 C14 C11 N1 109.500 3.000 -B17 H112 C11 H111 107.900 3.000 -B17 H112 C11 N1 109.470 3.000 -B17 H111 C11 N1 109.470 3.000 -B17 C17 C16 H161 109.470 3.000 -B17 C17 C16 H162 109.470 3.000 -B17 C17 C16 N1 109.500 3.000 -B17 H161 C16 H162 107.900 3.000 -B17 H161 C16 N1 109.470 3.000 -B17 H162 C16 N1 109.470 3.000 -B17 C16 N1 C8 109.470 3.000 -B17 C16 N1 C11 109.470 3.000 -B17 C8 N1 C11 109.470 3.000 -B17 N1 C8 H81 109.470 3.000 -B17 N1 C8 H82 109.470 3.000 -B17 N1 C8 C15 109.470 3.000 -B17 H81 C8 H82 107.900 3.000 -B17 H81 C8 C15 109.470 3.000 -B17 H82 C8 C15 109.470 3.000 -B17 C8 C15 H152 109.470 3.000 -B17 C8 C15 H153 109.470 3.000 -B17 C8 C15 O14 109.470 3.000 -B17 H152 C15 H153 107.900 3.000 -B17 H152 C15 O14 109.470 3.000 -B17 H153 C15 O14 109.470 3.000 -B17 C15 O14 C13 111.800 3.000 -B17 O14 C13 H131 109.470 3.000 -B17 O14 C13 H132 109.470 3.000 -B17 O14 C13 C12 109.470 3.000 -B17 H131 C13 H132 107.900 3.000 -B17 H131 C13 C12 109.470 3.000 -B17 H132 C13 C12 109.470 3.000 -B17 C13 C12 H121 109.470 3.000 -B17 C13 C12 H122 109.470 3.000 -B17 C13 C12 O11 109.470 3.000 -B17 H121 C12 H122 107.900 3.000 -B17 H121 C12 O11 109.470 3.000 -B17 H122 C12 O11 109.470 3.000 -B17 C12 O11 C10 111.800 3.000 -B17 O11 C10 H101 109.470 3.000 -B17 O11 C10 H102 109.470 3.000 -B17 O11 C10 C9 109.470 3.000 -B17 H101 C10 H102 107.900 3.000 -B17 H101 C10 C9 109.470 3.000 -B17 H102 C10 C9 109.470 3.000 -B17 C10 C9 H91 109.470 3.000 -B17 C10 C9 H92 109.470 3.000 -B17 C10 C9 N8 112.000 3.000 -B17 H91 C9 H92 107.900 3.000 -B17 H91 C9 N8 109.470 3.000 -B17 H92 C9 N8 109.470 3.000 -B17 C9 N8 HN8 118.500 3.000 -B17 C9 N8 C7 121.500 3.000 -B17 HN8 N8 C7 120.000 3.000 -B17 N8 C7 O7 123.000 3.000 -B17 N8 C7 C1 120.000 3.000 -B17 O7 C7 C1 120.500 3.000 -B17 C7 C1 C6 120.000 3.000 -B17 C7 C1 C2 120.000 3.000 -B17 C6 C1 C2 120.000 3.000 -B17 C1 C6 H6 120.000 3.000 -B17 C1 C6 C5 120.000 3.000 -B17 H6 C6 C5 120.000 3.000 -B17 C6 C5 H5 120.000 3.000 -B17 C6 C5 C4 120.000 3.000 -B17 H5 C5 C4 120.000 3.000 -B17 C5 C4 C3 120.000 3.000 -B17 C5 C4 S 120.000 3.000 -B17 C3 C4 S 120.000 3.000 -B17 C4 C3 H3 120.000 3.000 -B17 C4 C3 C2 120.000 3.000 -B17 H3 C3 C2 120.000 3.000 -B17 C3 C2 H2 120.000 3.000 -B17 C3 C2 C1 120.000 3.000 -B17 H2 C2 C1 120.000 3.000 -B17 C4 S O1 109.500 3.000 -B17 C4 S O2 109.500 3.000 -B17 C4 S N 109.500 3.000 -B17 O1 S O2 109.500 3.000 -B17 O1 S N 109.500 3.000 -B17 O2 S N 109.500 3.000 -B17 S N HN2 120.000 3.000 -B17 S N HN1 120.000 3.000 -B17 HN2 N HN1 120.000 3.000 +B17 CU1 O3 C14 109.47 5.0 +B17 CU1 O5 C17 109.47 5.0 +B17 N S O1 107.150 1.50 +B17 N S O2 107.150 1.50 +B17 N S C4 108.409 1.50 +B17 O1 S O2 119.006 1.50 +B17 O1 S C4 107.403 1.50 +B17 O2 S C4 107.403 1.50 +B17 S N HN1 113.417 3.00 +B17 S N HN2 113.417 3.00 +B17 HN1 N HN2 116.246 3.00 +B17 C2 C1 C6 119.086 1.50 +B17 C2 C1 C7 120.457 3.00 +B17 C6 C1 C7 120.457 3.00 +B17 C1 C2 C3 120.731 1.50 +B17 C1 C2 H2 119.876 1.50 +B17 C3 C2 H2 119.392 1.50 +B17 C2 C3 C4 119.458 1.50 +B17 C2 C3 H3 120.330 1.50 +B17 C4 C3 H3 120.213 1.50 +B17 S C4 C3 119.732 1.50 +B17 S C4 C5 119.732 1.50 +B17 C3 C4 C5 120.535 1.50 +B17 C4 C5 C6 119.458 1.50 +B17 C4 C5 H5 120.213 1.50 +B17 C6 C5 H5 120.330 1.50 +B17 C1 C6 C5 120.731 1.50 +B17 C1 C6 H6 119.876 1.50 +B17 C5 C6 H6 119.392 1.50 +B17 C1 C7 O7 120.935 1.50 +B17 C1 C7 N8 116.944 1.50 +B17 O7 C7 N8 122.121 1.50 +B17 C7 N8 C9 121.802 2.26 +B17 C7 N8 HN8 119.933 3.00 +B17 C9 N8 HN8 118.266 3.00 +B17 N8 C9 C10 111.677 2.93 +B17 N8 C9 H91 109.090 1.50 +B17 N8 C9 H92 109.090 1.50 +B17 C10 C9 H91 109.241 1.50 +B17 C10 C9 H92 109.241 1.50 +B17 H91 C9 H92 108.339 3.00 +B17 C9 C10 O11 109.024 3.00 +B17 C9 C10 H101 109.990 1.50 +B17 C9 C10 H102 109.990 1.50 +B17 O11 C10 H101 109.845 1.50 +B17 O11 C10 H102 109.845 1.50 +B17 H101 C10 H102 108.300 2.14 +B17 C10 O11 C12 112.979 2.89 +B17 O11 C12 C13 109.770 3.00 +B17 O11 C12 H121 109.645 1.50 +B17 O11 C12 H122 109.645 1.50 +B17 C13 C12 H121 109.687 1.50 +B17 C13 C12 H122 109.687 1.50 +B17 H121 C12 H122 108.266 1.87 +B17 C12 C13 O14 109.770 3.00 +B17 C12 C13 H131 109.687 1.50 +B17 C12 C13 H132 109.687 1.50 +B17 O14 C13 H131 109.645 1.50 +B17 O14 C13 H132 109.645 1.50 +B17 H131 C13 H132 108.266 1.87 +B17 C13 O14 C15 112.979 2.89 +B17 O14 C15 C8 109.249 3.00 +B17 O14 C15 H152 109.845 1.50 +B17 O14 C15 H153 109.845 1.50 +B17 C8 C15 H152 109.699 3.00 +B17 C8 C15 H153 109.699 3.00 +B17 H152 C15 H153 108.300 2.14 +B17 C15 C8 N1 113.216 2.52 +B17 C15 C8 H81 108.792 1.50 +B17 C15 C8 H82 108.792 1.50 +B17 N1 C8 H81 109.461 1.50 +B17 N1 C8 H82 109.461 1.50 +B17 H81 C8 H82 107.982 1.50 +B17 C8 N1 C11 112.070 3.00 +B17 C8 N1 C16 112.070 3.00 +B17 C11 N1 C16 114.067 1.50 +B17 N1 C11 C14 113.086 1.50 +B17 N1 C11 H111 108.858 1.50 +B17 N1 C11 H112 108.858 1.50 +B17 C14 C11 H111 108.753 1.50 +B17 C14 C11 H112 108.753 1.50 +B17 H111 C11 H112 107.736 1.69 +B17 C11 C14 O3 117.195 2.24 +B17 C11 C14 O4 117.195 2.24 +B17 O3 C14 O4 125.611 1.50 +B17 N1 C16 C17 113.086 1.50 +B17 N1 C16 H161 108.858 1.50 +B17 N1 C16 H162 108.858 1.50 +B17 C17 C16 H161 108.753 1.50 +B17 C17 C16 H162 108.753 1.50 +B17 H161 C16 H162 107.736 1.69 +B17 C16 C17 O5 117.195 2.24 +B17 C16 C17 O6 117.195 2.24 +B17 O5 C17 O6 125.611 1.50 +B17 O3 CU1 O5 180.0 5.0 loop_ _chem_comp_tor.comp_id @@ -315,33 +375,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -B17 var_1 O6 C17 O5 CU1 148.864 20.000 1 -B17 var_2 C17 O5 CU1 O3 180.000 20.000 1 -B17 var_3 C14 O3 CU1 O5 180.000 20.000 1 -B17 var_4 CU1 O3 C14 C11 44.766 20.000 1 -B17 var_5 O3 C14 C11 N1 -123.751 20.000 3 -B17 var_6 O6 C17 C16 N1 124.028 20.000 3 -B17 var_7 C17 C16 N1 C8 -36.354 20.000 1 -B17 var_8 C16 N1 C11 C14 41.778 20.000 1 -B17 var_9 C16 N1 C8 C15 -71.467 20.000 1 -B17 var_10 N1 C8 C15 O14 65.002 20.000 3 -B17 var_11 C8 C15 O14 C13 -179.965 20.000 1 -B17 var_12 C15 O14 C13 C12 179.978 20.000 1 -B17 var_13 O14 C13 C12 O11 64.981 20.000 3 -B17 var_14 C13 C12 O11 C10 179.997 20.000 1 -B17 var_15 C12 O11 C10 C9 -179.964 20.000 1 -B17 var_16 O11 C10 C9 N8 65.028 20.000 3 -B17 var_17 C10 C9 N8 C7 -179.977 20.000 3 -B17 CONST_1 C9 N8 C7 C1 180.000 0.000 0 -B17 var_18 N8 C7 C1 C6 -0.340 20.000 1 -B17 CONST_2 C7 C1 C2 C3 180.000 0.000 0 -B17 CONST_3 C7 C1 C6 C5 180.000 0.000 0 -B17 CONST_4 C1 C6 C5 C4 0.000 0.000 0 -B17 CONST_5 C6 C5 C4 S 180.000 0.000 0 -B17 CONST_6 C5 C4 C3 C2 0.000 0.000 0 -B17 CONST_7 C4 C3 C2 C1 0.000 0.000 0 -B17 var_19 C5 C4 S N -90.051 20.000 1 -B17 var_20 C4 S N HN1 -0.009 20.000 1 +B17 sp3_sp3_1 HN1 N S O1 -60.000 10.0 3 +B17 sp2_sp3_1 C3 C4 S N 30.000 20.0 6 +B17 sp2_sp2_1 O7 C7 N8 C9 0.000 5.0 2 +B17 sp2_sp3_2 C7 N8 C9 C10 120.000 20.0 6 +B17 sp3_sp3_2 O11 C10 C9 N8 180.000 10.0 3 +B17 sp3_sp3_3 C9 C10 O11 C12 180.000 10.0 3 +B17 sp3_sp3_4 C13 C12 O11 C10 180.000 10.0 3 +B17 sp3_sp3_5 O11 C12 C13 O14 180.000 10.0 3 +B17 sp3_sp3_6 C12 C13 O14 C15 180.000 10.0 3 +B17 sp3_sp3_7 C8 C15 O14 C13 180.000 10.0 3 +B17 sp3_sp3_8 O14 C15 C8 N1 180.000 10.0 3 +B17 sp3_sp3_9 C15 C8 N1 C11 -60.000 10.0 3 +B17 sp3_sp3_10 C14 C11 N1 C8 180.000 10.0 3 +B17 sp3_sp3_11 C17 C16 N1 C8 -60.000 10.0 3 +B17 sp2_sp3_3 O3 C14 C11 N1 120.000 20.0 6 +B17 sp2_sp3_4 O5 C17 C16 N1 120.000 20.0 6 +B17 sp2_sp2_2 C2 C1 C7 O7 0.000 5.0 2 +B17 const_0 C7 C1 C2 C3 180.000 0.0 1 +B17 const_1 C7 C1 C6 C5 180.000 0.0 1 +B17 const_2 C1 C2 C3 C4 0.000 0.0 1 +B17 const_3 C2 C3 C4 S 180.000 0.0 1 +B17 const_4 S C4 C5 C6 180.000 0.0 1 +B17 const_5 C4 C5 C6 C1 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -351,45 +407,62 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -B17 chir_01 S N O1 O2 negativ -B17 chir_02 N1 C8 C11 C16 negativ -B17 chir_03 CU1 O5 O3 . cross0 +B17 chir_1 S O1 O2 N both +B17 chir_2 N1 C11 C16 C8 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -B17 plan-1 N 0.020 -B17 plan-1 S 0.020 -B17 plan-1 HN1 0.020 -B17 plan-1 HN2 0.020 -B17 plan-2 C1 0.020 -B17 plan-2 C2 0.020 -B17 plan-2 C6 0.020 -B17 plan-2 C7 0.020 -B17 plan-2 C3 0.020 -B17 plan-2 C4 0.020 -B17 plan-2 C5 0.020 -B17 plan-2 H2 0.020 -B17 plan-2 H3 0.020 -B17 plan-2 S 0.020 -B17 plan-2 H5 0.020 -B17 plan-2 H6 0.020 -B17 plan-3 C7 0.020 -B17 plan-3 C1 0.020 -B17 plan-3 O7 0.020 -B17 plan-3 N8 0.020 +B17 plan-1 C1 0.020 +B17 plan-1 C2 0.020 +B17 plan-1 C3 0.020 +B17 plan-1 C4 0.020 +B17 plan-1 C5 0.020 +B17 plan-1 C6 0.020 +B17 plan-1 C7 0.020 +B17 plan-1 H2 0.020 +B17 plan-1 H3 0.020 +B17 plan-1 H5 0.020 +B17 plan-1 H6 0.020 +B17 plan-1 S 0.020 +B17 plan-2 C1 0.020 +B17 plan-2 C7 0.020 +B17 plan-2 N8 0.020 +B17 plan-2 O7 0.020 +B17 plan-3 C7 0.020 +B17 plan-3 C9 0.020 B17 plan-3 HN8 0.020 -B17 plan-4 N8 0.020 -B17 plan-4 C7 0.020 -B17 plan-4 C9 0.020 -B17 plan-4 HN8 0.020 -B17 plan-5 C14 0.020 -B17 plan-5 C11 0.020 -B17 plan-5 O3 0.020 -B17 plan-5 O4 0.020 -B17 plan-6 C17 0.020 -B17 plan-6 C16 0.020 -B17 plan-6 O5 0.020 -B17 plan-6 O6 0.020 +B17 plan-3 N8 0.020 +B17 plan-4 C11 0.020 +B17 plan-4 C14 0.020 +B17 plan-4 O3 0.020 +B17 plan-4 O4 0.020 +B17 plan-5 C16 0.020 +B17 plan-5 C17 0.020 +B17 plan-5 O5 0.020 +B17 plan-5 O6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +B17 ring-1 C1 YES +B17 ring-1 C2 YES +B17 ring-1 C3 YES +B17 ring-1 C4 YES +B17 ring-1 C5 YES +B17 ring-1 C6 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +B17 acedrg 311 'dictionary generator' +B17 'acedrg_database' 12 'data source' +B17 rdkit 2019.09.1 'Chemoinformatics tool' +B17 servalcat 0.4.93 'optimization tool' +B17 metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/B1M.cif b/b/B1M.cif index 98cf09330..57688ccc3 100644 --- a/b/B1M.cif +++ b/b/B1M.cif @@ -7,194 +7,195 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -B1M B1M 'CO-5-METHOXYBENZIMIDAZOLYLCOBAMIDE ' NON-POLYMER 176 91 . +B1M B1M CO-5-METHOXYBENZIMIDAZOLYLCOBAMIDE NON-POLYMER 175 90 . data_comp_B1M loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B1M O5 O OP -0.500 0.429 -0.386 -1.135 -B1M P P P 0.000 -1.008 -0.398 -1.643 -B1M O4 O OP -0.500 -2.020 -0.032 -0.565 -B1M O2 O O2 0.000 -1.166 0.786 -2.688 -B1M C3R C CH1 0.000 -0.998 1.916 -1.773 -B1M H3R H H 0.000 -0.827 1.532 -0.757 -B1M C4R C CH1 0.000 -2.214 2.829 -1.759 -B1M H4R H H 0.000 -2.689 2.646 -2.733 -B1M C5R C CH2 0.000 -3.391 2.809 -0.770 -B1M H5R1 H H 0.000 -3.117 3.154 0.230 -B1M H5R2 H H 0.000 -3.874 1.832 -0.697 -B1M O8R O OH1 0.000 -4.309 3.761 -1.378 -B1M HOR8 H H 0.000 -5.108 3.838 -0.836 -B1M O6R O O2 0.000 -1.679 4.154 -1.885 -B1M C1R C CH1 0.000 -0.248 4.212 -2.060 -B1M H1R H H 0.000 0.164 4.580 -1.110 -B1M N1B N NR5 0.000 0.106 5.222 -3.086 -B1M C2B C CR15 0.000 -0.708 5.620 -4.068 -B1M H2B H H 0.000 -1.770 5.417 -4.117 -B1M N3B N NRD5 0.000 -0.002 6.319 -4.995 -B1M C9B C CR56 0.000 1.176 6.677 -4.487 -B1M C4B C CR16 0.000 2.199 7.512 -4.944 -B1M H4B H H 0.000 2.149 8.072 -5.869 -B1M C5B C CR6 0.000 3.280 7.545 -4.088 -B1M O5M O O2 0.000 4.421 8.256 -4.328 -B1M C5O C CH3 0.000 5.542 8.378 -3.446 -B1M HO53 H H 0.000 6.281 8.991 -3.894 -B1M HO52 H H 0.000 5.230 8.815 -2.533 -B1M HO51 H H 0.000 5.949 7.418 -3.255 -B1M C6B C CR16 0.000 3.023 7.178 -2.773 -B1M H6B H H 0.000 3.894 7.113 -2.132 -B1M C7B C CR16 0.000 1.802 6.879 -2.156 -B1M H7B H H 0.000 1.515 7.142 -1.145 -B1M C8B C CR56 0.000 1.038 6.193 -3.062 -B1M C2R C CH1 0.000 0.216 2.780 -2.197 -B1M H2R H H 0.000 1.019 2.615 -1.465 -B1M O7R O OH1 0.000 0.745 2.514 -3.491 -B1M HOR7 H H 0.000 1.565 3.011 -3.610 -B1M O3 O O2 0.000 -1.412 -1.888 -2.016 -B1M C2P C CH1 0.000 -1.574 -2.588 -0.742 -B1M H2P H H 0.000 -1.467 -1.849 0.064 -B1M C3P C CH3 0.000 -0.492 -3.652 -0.551 -B1M H3P3 H H 0.000 -0.551 -4.363 -1.335 -B1M H3P2 H H 0.000 0.463 -3.193 -0.564 -B1M H3P1 H H 0.000 -0.636 -4.141 0.378 -B1M C1P C CH2 0.000 -2.926 -3.247 -0.590 -B1M H1P1 H H 0.000 -2.912 -3.829 0.334 -B1M H1P2 H H 0.000 -3.068 -3.918 -1.440 -B1M N59 N NH1 0.000 -4.004 -2.295 -0.543 -B1M H59 H H 0.000 -3.819 -1.305 -0.472 -B1M C57 C C 0.000 -5.251 -2.757 -0.597 -B1M O58 O O 0.000 -5.548 -3.947 -0.627 -B1M C56 C CH2 0.000 -6.268 -1.653 -0.462 -B1M H561 H H 0.000 -6.205 -0.936 -1.284 -B1M H562 H H 0.000 -6.174 -1.124 0.489 -B1M C55 C CH2 0.000 -7.599 -2.365 -0.514 -B1M H551 H H 0.000 -7.662 -3.016 0.360 -B1M H552 H H 0.000 -7.616 -2.972 -1.421 -B1M C17 C CT 0.000 -8.758 -1.424 -0.521 -B1M C54 C CH3 0.000 -8.777 -0.587 -1.807 -B1M H543 H H 0.000 -9.694 -0.060 -1.875 -B1M H542 H H 0.000 -7.975 0.106 -1.792 -B1M H541 H H 0.000 -8.675 -1.224 -2.648 -B1M C18 C CH1 0.000 -8.752 -0.494 0.741 -B1M H18 H H 0.000 -8.163 -0.988 1.527 -B1M C60 C CH2 0.000 -8.255 0.948 0.611 -B1M H601 H H 0.000 -7.353 0.916 -0.004 -B1M H602 H H 0.000 -7.996 1.286 1.616 -B1M C61 C C 0.000 -9.250 1.903 -0.002 -B1M N62 N NH2 0.000 -8.761 3.050 -0.505 -B1M H622 H H 0.000 -7.767 3.242 -0.464 -B1M H621 H H 0.000 -9.383 3.728 -0.928 -B1M O63 O O 0.000 -10.332 1.533 -0.460 -B1M C19 C C 0.000 -10.209 -0.417 1.217 -B1M C1 C CT 0.000 -10.807 -0.180 2.639 -B1M C20 C CH3 0.000 -10.396 -1.373 3.496 -B1M H203 H H 0.000 -9.340 -1.412 3.565 -B1M H202 H H 0.000 -10.809 -1.270 4.466 -B1M H201 H H 0.000 -10.754 -2.266 3.053 -B1M N24 N NT 1.000 -10.974 -1.114 0.179 -B1M CO CO CO 0.000 -12.693 -1.342 0.887 -B1M C16 C C 0.000 -10.128 -2.136 -0.401 -B1M C15 C C 0.000 -10.596 -3.277 -0.857 -B1M C53 C CH3 0.000 -9.901 -4.004 -1.980 -B1M H533 H H 0.000 -10.474 -4.849 -2.265 -B1M H532 H H 0.000 -9.796 -3.355 -2.811 -B1M H531 H H 0.000 -8.943 -4.322 -1.658 -B1M C14 C C 0.000 -12.004 -3.588 -0.628 -B1M N23 N NT 1.000 -12.924 -3.027 0.305 -B1M C13 C CH1 0.000 -12.714 -4.940 -0.865 -B1M H13 H H 0.000 -12.473 -5.360 -1.852 -B1M C48 C CH2 0.000 -12.218 -5.845 0.280 -B1M H481 H H 0.000 -12.747 -6.798 0.202 -B1M H482 H H 0.000 -12.481 -5.361 1.223 -B1M C49 C CH2 0.000 -10.727 -6.090 0.235 -B1M H491 H H 0.000 -10.205 -5.273 0.739 -B1M H492 H H 0.000 -10.394 -6.147 -0.803 -B1M C50 C C 0.000 -10.421 -7.396 0.939 -B1M N52 N NH2 0.000 -9.170 -7.840 0.683 -B1M H522 H H 0.000 -8.553 -7.311 0.078 -B1M H521 H H 0.000 -8.839 -8.706 1.094 -B1M O51 O O 0.000 -10.983 -7.778 1.960 -B1M C12 C CT 0.000 -14.265 -4.644 -0.714 -B1M C46 C CH3 0.000 -14.805 -5.208 0.624 -B1M H463 H H 0.000 -14.771 -6.269 0.607 -B1M H462 H H 0.000 -14.211 -4.854 1.429 -B1M H461 H H 0.000 -15.808 -4.894 0.768 -B1M C47 C CH3 0.000 -15.141 -5.199 -1.834 -B1M H473 H H 0.000 -15.135 -6.257 -1.797 -B1M H472 H H 0.000 -16.133 -4.847 -1.714 -B1M H471 H H 0.000 -14.764 -4.877 -2.770 -B1M C11 C C 0.000 -14.144 -3.125 -0.475 -B1M C10 C C1 0.000 -14.802 -2.176 -1.120 -B1M H10 H H 0.000 -15.417 -2.474 -1.953 -B1M C9 C C 0.000 -14.756 -0.749 -0.787 -B1M N22 N NT 1.000 -13.756 -0.124 -0.040 -B1M C8 C CH1 0.000 -15.740 0.342 -1.210 -B1M H8 H H 0.000 -15.419 0.675 -2.207 -B1M C41 C CH2 0.000 -17.147 -0.223 -1.380 -B1M H411 H H 0.000 -17.846 0.597 -1.562 -B1M H412 H H 0.000 -17.437 -0.751 -0.469 -B1M C42 C CH2 0.000 -17.175 -1.189 -2.560 -B1M H421 H H 0.000 -16.905 -2.196 -2.234 -B1M H422 H H 0.000 -16.482 -0.861 -3.337 -B1M C43 C C 0.000 -18.584 -1.196 -3.109 -B1M N45 N NH2 0.000 -18.833 -1.967 -4.189 -B1M H452 H H 0.000 -18.091 -2.516 -4.607 -B1M H451 H H 0.000 -19.763 -2.002 -4.590 -B1M O44 O O 0.000 -19.548 -0.732 -2.506 -B1M C7 C CT 0.000 -15.497 1.565 -0.237 -B1M C36 C CH3 0.000 -16.850 1.932 0.382 -B1M H363 H H 0.000 -17.536 2.180 -0.387 -B1M H362 H H 0.000 -17.223 1.108 0.934 -B1M H361 H H 0.000 -16.731 2.763 1.028 -B1M C37 C CH2 0.000 -14.840 2.808 -0.883 -B1M H371 H H 0.000 -14.494 3.444 -0.066 -B1M H372 H H 0.000 -15.622 3.327 -1.441 -B1M C38 C C 0.000 -13.683 2.494 -1.805 -B1M N40 N NH2 0.000 -13.307 3.512 -2.611 -B1M H402 H H 0.000 -13.790 4.402 -2.570 -B1M H401 H H 0.000 -12.540 3.393 -3.263 -B1M O39 O O 0.000 -12.796 1.712 -1.478 -B1M C6 C C 0.000 -14.492 0.871 0.682 -B1M C5 C C 0.000 -13.972 1.403 1.718 -B1M C35 C CH3 0.000 -14.811 2.481 2.373 -B1M H353 H H 0.000 -14.184 3.140 2.917 -B1M H352 H H 0.000 -15.333 3.028 1.629 -B1M H351 H H 0.000 -15.510 2.037 3.035 -B1M C4 C C 0.000 -13.060 0.688 2.624 -B1M N21 N NT 1.000 -12.299 -0.545 2.522 -B1M C3 C CH1 0.000 -12.297 1.528 3.664 -B1M H3 H H 0.000 -12.477 2.599 3.496 -B1M C30 C CH2 0.000 -12.611 1.167 5.076 -B1M H301 H H 0.000 -11.698 1.304 5.659 -B1M H302 H H 0.000 -12.894 0.112 5.088 -B1M C31 C CH2 0.000 -13.718 1.992 5.673 -B1M H311 H H 0.000 -14.581 2.106 5.013 -B1M H312 H H 0.000 -13.392 2.975 6.018 -B1M C32 C C 0.000 -14.102 1.140 6.863 -B1M N33 N NH2 0.000 -15.416 1.174 7.167 -B1M H332 H H 0.000 -16.054 1.737 6.616 -B1M H331 H H 0.000 -15.775 0.638 7.948 -B1M O34 O O 0.000 -13.450 0.178 7.275 -B1M C2 C CT 0.000 -10.831 1.193 3.410 -B1M C25 C CH3 0.000 -9.811 1.181 4.540 -B1M H253 H H 0.000 -9.747 2.148 4.968 -B1M H252 H H 0.000 -10.112 0.487 5.281 -B1M H251 H H 0.000 -8.864 0.901 4.158 -B1M C26 C CH2 0.000 -10.641 2.313 2.444 -B1M H261 H H 0.000 -11.630 2.497 2.018 -B1M H262 H H 0.000 -9.980 1.918 1.670 -B1M C27 C C 0.000 -10.079 3.594 2.976 -B1M O28 O O 0.000 -10.416 4.126 4.029 -B1M N29 N NH2 0.000 -9.177 4.231 2.193 -B1M H292 H H 0.000 -8.909 3.841 1.296 -B1M H291 H H 0.000 -8.759 5.104 2.498 +B1M CO CO CO CO 0.00 23.324 2.007 47.049 +B1M N21 N21 N NRD5 1 21.491 1.405 47.181 +B1M N22 N22 N NRD5 1 22.941 3.174 48.588 +B1M N23 N23 N NRD5 1 25.073 2.721 46.563 +B1M N24 N24 N NRD5 1 23.482 0.664 45.623 +B1M C1 C1 C CT 0 21.084 0.556 46.031 +B1M C20 C20 C CH3 0 20.703 1.597 44.962 +B1M C2 C2 C CT 0 20.001 -0.320 46.767 +B1M C25 C25 C CH3 0 18.903 -0.908 45.836 +B1M C26 C26 C CH2 0 20.640 -1.493 47.617 +B1M C27 C27 C C 0 19.732 -2.564 48.212 +B1M O28 O28 O O 0 19.501 -3.589 47.558 +B1M N29 N29 N NH2 0 19.251 -2.415 49.445 +B1M C3 C3 C CH1 0 19.405 0.690 47.824 +B1M C30 C30 C CH2 0 18.198 1.639 47.520 +B1M C31 C31 C CH2 0 16.843 1.222 48.116 +B1M C32 C32 C C 0 15.635 1.781 47.387 +B1M O34 O34 O O 0 15.149 1.151 46.440 +B1M N33 N33 N NH2 0 15.127 2.939 47.793 +B1M C4 C4 C CR5 0 20.665 1.464 48.218 +B1M C5 C5 C C 0 20.927 2.113 49.454 +B1M C35 C35 C CH3 0 20.035 1.777 50.653 +B1M C6 C6 C CR5 0 21.974 3.074 49.586 +B1M C7 C7 C CT 0 22.325 4.074 50.725 +B1M C36 C36 C CH3 0 21.109 4.749 51.407 +B1M C37 C37 C CH2 0 23.184 3.298 51.796 +B1M C38 C38 C C 0 23.697 4.023 53.032 +B1M O39 O39 O O 0 23.007 4.033 54.058 +B1M N40 N40 N NH2 0 24.894 4.606 52.997 +B1M C8 C8 C CH1 0 23.224 5.103 49.954 +B1M C41 C41 C CH2 0 22.596 6.333 49.233 +B1M C42 C42 C CH2 0 23.509 7.559 49.083 +B1M C43 C43 C C 0 22.887 8.681 48.274 +B1M O44 O44 O O 0 22.318 9.613 48.854 +B1M N45 N45 N NH2 0 22.978 8.625 46.951 +B1M C9 C9 C CR5 0 23.797 4.173 48.898 +B1M C10 C10 C C1 0 25.028 4.392 48.329 +B1M C11 C11 C CR5 0 25.655 3.744 47.275 +B1M C12 C12 C CT 0 27.103 4.017 46.851 +B1M C46 C46 C CH3 0 27.519 5.506 46.947 +B1M C47 C47 C CH3 0 28.059 3.189 47.744 +B1M C13 C13 C CH1 0 27.010 3.430 45.413 +B1M C48 C48 C CH2 0 26.698 4.304 44.161 +B1M C49 C49 C CH2 0 27.896 4.541 43.227 +B1M C50 C50 C C 0 27.724 5.677 42.234 +B1M O51 O51 O O 0 26.899 5.568 41.319 +B1M N52 N52 N NH2 0 28.481 6.761 42.362 +B1M C14 C14 C CR5 0 25.921 2.350 45.544 +B1M C15 C15 C C 0 25.730 1.181 44.738 +B1M C53 C53 C CH3 0 26.858 0.818 43.762 +B1M C16 C16 C CR5 0 24.514 0.365 44.784 +B1M C17 C17 C CT 0 24.161 -0.937 44.019 +B1M C54 C54 C CH3 0 25.015 -2.067 44.665 +B1M C55 C55 C CH2 0 24.380 -0.962 42.469 +B1M C56 C56 C CH2 0 23.942 0.256 41.633 +B1M C57 C57 C C 0 24.444 0.187 40.207 +B1M O58 O58 O O 0 25.448 0.839 39.883 +B1M N59 N59 N NH1 0 23.764 -0.579 39.333 +B1M C18 C18 C CH1 0 22.619 -1.062 44.329 +B1M C60 C60 C CH2 0 22.032 -2.478 44.518 +B1M C61 C61 C C 0 21.973 -3.341 43.271 +B1M O63 O63 O O 0 22.846 -4.189 43.051 +B1M N62 N62 N NH2 0 20.942 -3.164 42.445 +B1M C19 C19 C CR5 0 22.394 0.002 45.381 +B1M C1P C1P C CH2 0 24.142 -0.836 37.948 +B1M C2P C2P C CH1 0 23.587 0.182 36.962 +B1M C3P C3P C CH3 0 24.145 0.081 35.560 +B1M O3 O3 O O2 0 22.149 -0.036 36.906 +B1M O4 O4 O O 0 21.597 2.130 38.170 +B1M O5 O5 O OP -1 19.819 0.398 37.599 +B1M P P P P 0 21.083 1.097 37.224 +B1M O2 O2 O O2 0 20.943 1.788 35.776 +B1M C3R C3R C CH1 0 20.376 1.120 34.648 +B1M C2R C2R C CH1 0 18.859 1.348 34.475 +B1M O7R O7R O OH1 0 18.204 1.673 35.687 +B1M C1R C1R C CH1 0 18.774 2.462 33.433 +B1M O6R O6R O O2 0 19.937 2.299 32.620 +B1M C4R C4R C CH1 0 21.010 1.692 33.369 +B1M C5R C5R C CH2 0 21.724 0.709 32.464 +B1M O8R O8R O OH1 0 20.846 -0.231 31.865 +B1M N1B N1B N NR5 0 18.721 3.866 33.855 +B1M C8B C8B C CR56 0 18.182 4.878 33.072 +B1M C2B C2B C CR15 0 19.173 4.474 34.985 +B1M N3B N3B N NRD5 0 18.957 5.766 35.009 +B1M C9B C9B C CR56 0 18.332 6.062 33.805 +B1M C4B C4B C CR16 0 17.883 7.283 33.295 +B1M C5B C5B C CR6 0 17.285 7.287 32.039 +B1M C6B C6B C CR16 0 17.141 6.092 31.314 +B1M C7B C7B C CR16 0 17.581 4.889 31.814 +B1M O5M O5M O O 0 16.758 8.324 31.292 +B1M C5O C5O C CH3 0 16.789 9.672 31.773 +B1M H201 H201 H H 0 20.455 1.153 44.153 +B1M H202 H202 H H 0 21.441 2.179 44.790 +B1M H203 H203 H H 0 19.975 2.122 45.260 +B1M H251 H251 H H 0 18.150 -1.223 46.369 +B1M H252 H252 H H 0 19.255 -1.655 45.327 +B1M H253 H253 H H 0 18.584 -0.229 45.218 +B1M H261 H261 H H 0 21.159 -1.104 48.365 +B1M H262 H262 H H 0 21.299 -1.961 47.054 +B1M H291 H291 H H 0 18.702 -3.025 49.784 +B1M H292 H292 H H 0 19.489 -1.719 49.944 +B1M H3 H3 H H 0 19.146 0.153 48.600 +B1M H301 H301 H H 0 18.091 1.727 46.548 +B1M H302 H302 H H 0 18.415 2.536 47.867 +B1M H311 H311 H H 0 16.809 1.512 49.039 +B1M H312 H312 H H 0 16.780 0.255 48.110 +B1M H331 H331 H H 0 14.418 3.271 47.375 +B1M H332 H332 H H 0 15.478 3.393 48.473 +B1M H351 H351 H H 0 19.748 0.853 50.609 +B1M H352 H352 H H 0 19.257 2.357 50.649 +B1M H353 H353 H H 0 20.525 1.899 51.478 +B1M H361 H361 H H 0 20.727 4.156 52.079 +B1M H362 H362 H H 0 20.427 4.948 50.738 +B1M H363 H363 H H 0 21.388 5.577 51.846 +B1M H371 H371 H H 0 23.952 2.912 51.347 +B1M H372 H372 H H 0 22.652 2.551 52.108 +B1M H401 H401 H H 0 25.201 5.030 53.714 +B1M H402 H402 H H 0 25.393 4.573 52.261 +B1M H8 H8 H H 0 23.963 5.420 50.538 +B1M H411 H411 H H 0 21.797 6.623 49.719 +B1M H412 H412 H H 0 22.301 6.057 48.334 +B1M H421 H421 H H 0 24.333 7.288 48.654 +B1M H422 H422 H H 0 23.729 7.894 49.964 +B1M H451 H451 H H 0 22.619 9.274 46.463 +B1M H452 H452 H H 0 23.389 7.952 46.537 +B1M H10 H10 H H 0 25.525 5.071 48.754 +B1M H461 H461 H H 0 27.645 5.760 47.884 +B1M H462 H462 H H 0 26.819 6.067 46.563 +B1M H463 H463 H H 0 28.353 5.649 46.458 +B1M H471 H471 H H 0 28.974 3.255 47.403 +B1M H472 H472 H H 0 27.783 2.251 47.743 +B1M H473 H473 H H 0 28.030 3.526 48.662 +B1M H13 H13 H H 0 27.866 2.961 45.235 +B1M H481 H481 H H 0 26.345 5.174 44.445 +B1M H482 H482 H H 0 25.990 3.865 43.636 +B1M H491 H491 H H 0 28.060 3.726 42.731 +B1M H492 H492 H H 0 28.683 4.716 43.765 +B1M H521 H521 H H 0 28.384 7.426 41.782 +B1M H522 H522 H H 0 29.083 6.848 43.012 +B1M H531 H531 H H 0 27.699 1.201 44.049 +B1M H532 H532 H H 0 26.638 1.158 42.881 +B1M H533 H533 H H 0 26.967 -0.141 43.714 +B1M H541 H541 H H 0 25.957 -1.883 44.544 +B1M H542 H542 H H 0 24.813 -2.925 44.251 +B1M H543 H543 H H 0 24.825 -2.117 45.623 +B1M H551 H551 H H 0 23.913 -1.741 42.107 +B1M H552 H552 H H 0 25.330 -1.109 42.291 +B1M H561 H561 H H 0 24.276 1.066 42.044 +B1M H562 H562 H H 0 22.976 0.311 41.623 +B1M H59 H59 H H 0 23.027 -0.954 39.626 +B1M H18 H18 H H 0 22.099 -0.704 43.570 +B1M H601 H601 H H 0 21.124 -2.395 44.842 +B1M H602 H602 H H 0 22.530 -2.958 45.210 +B1M H621 H621 H H 0 20.876 -3.655 41.709 +B1M H622 H622 H H 0 20.316 -2.557 42.623 +B1M H1P1 H1P1 H H 0 23.813 -1.731 37.696 +B1M H1P2 H1P2 H H 0 25.126 -0.847 37.885 +B1M H2P H2P H H 0 23.787 1.084 37.329 +B1M H3P1 H3P1 H H 0 23.742 0.767 35.001 +B1M H3P2 H3P2 H H 0 23.942 -0.796 35.190 +B1M H3P3 H3P3 H H 0 25.109 0.208 35.581 +B1M H3R H3R H H 0 20.531 0.147 34.718 +B1M H2R H2R H H 0 18.475 0.518 34.093 +B1M HOR7 HOR7 H H 0 17.369 1.652 35.589 +B1M H1R H1R H H 0 17.985 2.278 32.858 +B1M H4R H4R H H 0 21.654 2.401 33.623 +B1M H5R1 H5R1 H H 0 22.408 0.230 32.975 +B1M H5R2 H5R2 H H 0 22.185 1.209 31.759 +B1M HOR8 HOR8 H H 0 21.296 -0.751 31.371 +B1M H2B H2B H H 0 19.583 4.004 35.685 +B1M H4B H4B H H 0 17.991 8.079 33.797 +B1M H6B H6B H H 0 16.733 6.116 30.467 +B1M H7B H7B H H 0 17.473 4.099 31.314 +B1M HO51 HO51 H H 0 16.296 9.730 32.607 +B1M HO52 HO52 H H 0 16.382 10.259 31.115 +B1M HO53 HO53 H H 0 17.710 9.942 31.921 loop_ _chem_comp_tree.comp_id @@ -202,389 +203,570 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -B1M O5 n/a P START -B1M P O5 O3 . -B1M O4 P . . -B1M O2 P C3R . -B1M C3R O2 C4R . -B1M H3R C3R . . -B1M C4R C3R O6R . -B1M H4R C4R . . -B1M C5R C4R O8R . -B1M H5R1 C5R . . -B1M H5R2 C5R . . -B1M O8R C5R HOR8 . -B1M HOR8 O8R . . -B1M O6R C4R C1R . -B1M C1R O6R C2R . -B1M H1R C1R . . -B1M N1B C1R C2B . -B1M C2B N1B N3B . -B1M H2B C2B . . -B1M N3B C2B C9B . -B1M C9B N3B C4B . -B1M C4B C9B C5B . -B1M H4B C4B . . -B1M C5B C4B C6B . -B1M O5M C5B C5O . -B1M C5O O5M HO51 . -B1M HO53 C5O . . -B1M HO52 C5O . . -B1M HO51 C5O . . -B1M C6B C5B C7B . -B1M H6B C6B . . -B1M C7B C6B C8B . -B1M H7B C7B . . -B1M C8B C7B . . -B1M C2R C1R O7R . -B1M H2R C2R . . -B1M O7R C2R HOR7 . -B1M HOR7 O7R . . -B1M O3 P C2P . -B1M C2P O3 C1P . -B1M H2P C2P . . -B1M C3P C2P H3P1 . -B1M H3P3 C3P . . -B1M H3P2 C3P . . -B1M H3P1 C3P . . -B1M C1P C2P N59 . -B1M H1P1 C1P . . -B1M H1P2 C1P . . -B1M N59 C1P C57 . -B1M H59 N59 . . -B1M C57 N59 C56 . -B1M O58 C57 . . -B1M C56 C57 C55 . -B1M H561 C56 . . -B1M H562 C56 . . -B1M C55 C56 C17 . -B1M H551 C55 . . -B1M H552 C55 . . -B1M C17 C55 C16 . -B1M C54 C17 H541 . -B1M H543 C54 . . -B1M H542 C54 . . -B1M H541 C54 . . -B1M C18 C17 C19 . -B1M H18 C18 . . -B1M C60 C18 C61 . -B1M H601 C60 . . -B1M H602 C60 . . -B1M C61 C60 O63 . -B1M N62 C61 H621 . -B1M H622 N62 . . -B1M H621 N62 . . -B1M O63 C61 . . -B1M C19 C18 N24 . -B1M C1 C19 C20 . -B1M C20 C1 H201 . -B1M H203 C20 . . -B1M H202 C20 . . -B1M H201 C20 . . -B1M N24 C19 CO . -B1M CO N24 . . -B1M C16 C17 C15 . -B1M C15 C16 C14 . -B1M C53 C15 H531 . -B1M H533 C53 . . -B1M H532 C53 . . -B1M H531 C53 . . -B1M C14 C15 C13 . -B1M N23 C14 . . -B1M C13 C14 C12 . -B1M H13 C13 . . -B1M C48 C13 C49 . -B1M H481 C48 . . -B1M H482 C48 . . -B1M C49 C48 C50 . -B1M H491 C49 . . -B1M H492 C49 . . -B1M C50 C49 O51 . -B1M N52 C50 H521 . -B1M H522 N52 . . -B1M H521 N52 . . -B1M O51 C50 . . -B1M C12 C13 C11 . -B1M C46 C12 H461 . -B1M H463 C46 . . -B1M H462 C46 . . -B1M H461 C46 . . -B1M C47 C12 H471 . -B1M H473 C47 . . -B1M H472 C47 . . -B1M H471 C47 . . -B1M C11 C12 C10 . -B1M C10 C11 C9 . -B1M H10 C10 . . -B1M C9 C10 C8 . -B1M N22 C9 . . -B1M C8 C9 C7 . -B1M H8 C8 . . -B1M C41 C8 C42 . -B1M H411 C41 . . -B1M H412 C41 . . -B1M C42 C41 C43 . -B1M H421 C42 . . -B1M H422 C42 . . -B1M C43 C42 O44 . -B1M N45 C43 H451 . -B1M H452 N45 . . -B1M H451 N45 . . -B1M O44 C43 . . -B1M C7 C8 C6 . -B1M C36 C7 H361 . -B1M H363 C36 . . -B1M H362 C36 . . -B1M H361 C36 . . -B1M C37 C7 C38 . -B1M H371 C37 . . -B1M H372 C37 . . -B1M C38 C37 O39 . -B1M N40 C38 H401 . -B1M H402 N40 . . -B1M H401 N40 . . -B1M O39 C38 . . -B1M C6 C7 C5 . -B1M C5 C6 C4 . -B1M C35 C5 H351 . -B1M H353 C35 . . -B1M H352 C35 . . -B1M H351 C35 . . -B1M C4 C5 C3 . -B1M N21 C4 . . -B1M C3 C4 C2 . -B1M H3 C3 . . -B1M C30 C3 C31 . -B1M H301 C30 . . -B1M H302 C30 . . -B1M C31 C30 C32 . -B1M H311 C31 . . -B1M H312 C31 . . -B1M C32 C31 O34 . -B1M N33 C32 H331 . -B1M H332 N33 . . -B1M H331 N33 . . -B1M O34 C32 . . -B1M C2 C3 C26 . -B1M C25 C2 H251 . -B1M H253 C25 . . -B1M H252 C25 . . -B1M H251 C25 . . -B1M C26 C2 C27 . -B1M H261 C26 . . -B1M H262 C26 . . -B1M C27 C26 N29 . -B1M O28 C27 . . -B1M N29 C27 H291 . -B1M H292 N29 . . -B1M H291 N29 . END -B1M CO N21 . ADD -B1M CO N22 . ADD -B1M CO N23 . ADD -B1M N21 C1 . ADD -B1M N22 C6 . ADD -B1M N23 C11 . ADD -B1M N24 C16 . ADD -B1M C1 C2 . ADD -B1M C3R C2R . ADD -B1M N1B C8B . ADD -B1M C8B C9B . ADD +B1M O5 n/a P START +B1M P O5 O3 . +B1M O4 P . . +B1M O2 P C3R . +B1M C3R O2 C4R . +B1M H3R C3R . . +B1M C4R C3R O6R . +B1M H4R C4R . . +B1M C5R C4R O8R . +B1M H5R1 C5R . . +B1M H5R2 C5R . . +B1M O8R C5R HOR8 . +B1M HOR8 O8R . . +B1M O6R C4R C1R . +B1M C1R O6R C2R . +B1M H1R C1R . . +B1M N1B C1R C2B . +B1M C2B N1B N3B . +B1M H2B C2B . . +B1M N3B C2B C9B . +B1M C9B N3B C4B . +B1M C4B C9B C5B . +B1M H4B C4B . . +B1M C5B C4B C6B . +B1M O5M C5B C5O . +B1M C5O O5M HO51 . +B1M HO53 C5O . . +B1M HO52 C5O . . +B1M HO51 C5O . . +B1M C6B C5B C7B . +B1M H6B C6B . . +B1M C7B C6B C8B . +B1M H7B C7B . . +B1M C8B C7B . . +B1M C2R C1R O7R . +B1M H2R C2R . . +B1M O7R C2R HOR7 . +B1M HOR7 O7R . . +B1M O3 P C2P . +B1M C2P O3 C1P . +B1M H2P C2P . . +B1M C3P C2P H3P1 . +B1M H3P3 C3P . . +B1M H3P2 C3P . . +B1M H3P1 C3P . . +B1M C1P C2P N59 . +B1M H1P1 C1P . . +B1M H1P2 C1P . . +B1M N59 C1P C57 . +B1M H59 N59 . . +B1M C57 N59 C56 . +B1M O58 C57 . . +B1M C56 C57 C55 . +B1M H561 C56 . . +B1M H562 C56 . . +B1M C55 C56 C17 . +B1M H551 C55 . . +B1M H552 C55 . . +B1M C17 C55 C16 . +B1M C54 C17 H541 . +B1M H543 C54 . . +B1M H542 C54 . . +B1M H541 C54 . . +B1M C18 C17 C19 . +B1M H18 C18 . . +B1M C60 C18 C61 . +B1M H601 C60 . . +B1M H602 C60 . . +B1M C61 C60 O63 . +B1M N62 C61 H621 . +B1M H622 N62 . . +B1M H621 N62 . . +B1M O63 C61 . . +B1M C19 C18 N24 . +B1M C1 C19 C20 . +B1M C20 C1 H201 . +B1M H203 C20 . . +B1M H202 C20 . . +B1M H201 C20 . . +B1M N24 C19 CO . +B1M CO N24 . . +B1M C16 C17 C15 . +B1M C15 C16 C14 . +B1M C53 C15 H531 . +B1M H533 C53 . . +B1M H532 C53 . . +B1M H531 C53 . . +B1M C14 C15 C13 . +B1M N23 C14 . . +B1M C13 C14 C12 . +B1M H13 C13 . . +B1M C48 C13 C49 . +B1M H481 C48 . . +B1M H482 C48 . . +B1M C49 C48 C50 . +B1M H491 C49 . . +B1M H492 C49 . . +B1M C50 C49 O51 . +B1M N52 C50 H521 . +B1M H522 N52 . . +B1M H521 N52 . . +B1M O51 C50 . . +B1M C12 C13 C11 . +B1M C46 C12 H461 . +B1M H463 C46 . . +B1M H462 C46 . . +B1M H461 C46 . . +B1M C47 C12 H471 . +B1M H473 C47 . . +B1M H472 C47 . . +B1M H471 C47 . . +B1M C11 C12 C10 . +B1M C10 C11 C9 . +B1M H10 C10 . . +B1M C9 C10 C8 . +B1M N22 C9 . . +B1M C8 C9 C7 . +B1M H8 C8 . . +B1M C41 C8 C42 . +B1M H411 C41 . . +B1M H412 C41 . . +B1M C42 C41 C43 . +B1M H421 C42 . . +B1M H422 C42 . . +B1M C43 C42 O44 . +B1M N45 C43 H451 . +B1M H452 N45 . . +B1M H451 N45 . . +B1M O44 C43 . . +B1M C7 C8 C6 . +B1M C36 C7 H361 . +B1M H363 C36 . . +B1M H362 C36 . . +B1M H361 C36 . . +B1M C37 C7 C38 . +B1M H371 C37 . . +B1M H372 C37 . . +B1M C38 C37 O39 . +B1M N40 C38 H401 . +B1M H402 N40 . . +B1M H401 N40 . . +B1M O39 C38 . . +B1M C6 C7 C5 . +B1M C5 C6 C4 . +B1M C35 C5 H351 . +B1M H353 C35 . . +B1M H352 C35 . . +B1M H351 C35 . . +B1M C4 C5 C3 . +B1M N21 C4 . . +B1M C3 C4 C2 . +B1M H3 C3 . . +B1M C30 C3 C31 . +B1M H301 C30 . . +B1M H302 C30 . . +B1M C31 C30 C32 . +B1M H311 C31 . . +B1M H312 C31 . . +B1M C32 C31 O34 . +B1M N33 C32 H331 . +B1M H332 N33 . . +B1M H331 N33 . . +B1M O34 C32 . . +B1M C2 C3 C26 . +B1M C25 C2 H251 . +B1M H253 C25 . . +B1M H252 C25 . . +B1M H251 C25 . . +B1M C26 C2 C27 . +B1M H261 C26 . . +B1M H262 C26 . . +B1M C27 C26 N29 . +B1M O28 C27 . . +B1M N29 C27 H291 . +B1M H292 N29 . . +B1M H291 N29 . END +B1M CO N21 . ADD +B1M CO N22 . ADD +B1M CO N23 . ADD +B1M N21 C1 . ADD +B1M N22 C6 . ADD +B1M N23 C11 . ADD +B1M N24 C16 . ADD +B1M C1 C2 . ADD +B1M C3R C2R . ADD +B1M N1B C8B . ADD +B1M C8B C9B . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +B1M N21 N[5](C[5]C[5]2C)(C[5]C[5]C){1|H<1>,1|N<2>,4|C<4>} +B1M N22 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +B1M N23 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +B1M N24 N[5](C[5]C[5]2)(C[5]C[5]C){1|H<1>,1|N<2>,5|C<4>} +B1M C1 C[5](C[5]C[5]N[5])(C[5]C[5]CC)(N[5]C[5])(CH3){2|C<3>,2|H<1>,3|C<4>} +B1M C20 C(C[5]C[5]2N[5])(H)3 +B1M C2 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|C<3>,1|C<4>,1|N<2>} +B1M C25 C(C[5]C[5]2C)(H)3 +B1M C26 C(C[5]C[5]2C)(CNO)(H)2 +B1M C27 C(CC[5]HH)(NHH)(O) +B1M O28 O(CCN) +B1M N29 N(CCO)(H)2 +B1M C3 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>,1|C<4>} +B1M C30 C(C[5]C[5]2H)(CCHH)(H)2 +B1M C31 C(CC[5]HH)(CNO)(H)2 +B1M C32 C(CCHH)(NHH)(O) +B1M O34 O(CCN) +B1M N33 N(CCO)(H)2 +B1M C4 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){1|C<3>,3|C<4>} +B1M C5 C(C[5]C[5]N[5])2(CH3) +B1M C35 C(CC[5]2)(H)3 +B1M C6 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){1|C<3>,1|C<4>,1|H<1>} +B1M C7 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +B1M C36 C(C[5]C[5]2C)(H)3 +B1M C37 C(C[5]C[5]2C)(CNO)(H)2 +B1M C38 C(CC[5]HH)(NHH)(O) +B1M O39 O(CCN) +B1M N40 N(CCO)(H)2 +B1M C8 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +B1M C41 C(C[5]C[5]2H)(CCHH)(H)2 +B1M C42 C(CC[5]HH)(CNO)(H)2 +B1M C43 C(CCHH)(NHH)(O) +B1M O44 O(CCN) +B1M N45 N(CCO)(H)2 +B1M C9 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]H){1|C<3>,2|C<4>} +B1M C10 C(C[5]C[5]N[5])2(H) +B1M C11 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>,1|H<1>} +B1M C12 C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)2{1|C<3>} +B1M C46 C(C[5]C[5]2C)(H)3 +B1M C47 C(C[5]C[5]2C)(H)3 +B1M C13 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +B1M C48 C(C[5]C[5]2H)(CCHH)(H)2 +B1M C49 C(CC[5]HH)(CNO)(H)2 +B1M C50 C(CCHH)(NHH)(O) +B1M O51 O(CCN) +B1M N52 N(CCO)(H)2 +B1M C14 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){1|C<3>,2|C<4>} +B1M C15 C(C[5]C[5]N[5])2(CH3) +B1M C53 C(CC[5]2)(H)3 +B1M C16 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){1|H<1>,2|C<4>} +B1M C17 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<4>} +B1M C54 C(C[5]C[5]2C)(H)3 +B1M C55 C(C[5]C[5]2C)(CCHH)(H)2 +B1M C56 C(CC[5]HH)(CNO)(H)2 +B1M C57 C(CCHH)(NCH)(O) +B1M O58 O(CCN) +B1M N59 N(CCHH)(CCO)(H) +B1M C18 C[5](C[5]C[5]N[5])(C[5]C[5]CC)(CCHH)(H){1|C<3>,1|N<2>,2|C<4>} +B1M C60 C(C[5]C[5]2H)(CNO)(H)2 +B1M C61 C(CC[5]HH)(NHH)(O) +B1M O63 O(CCN) +B1M N62 N(CCO)(H)2 +B1M C19 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(N[5]C[5]){2|C<3>,5|C<4>} +B1M C1P C(CCHO)(NCH)(H)2 +B1M C2P C(CHHN)(CH3)(OP)(H) +B1M C3P C(CCHO)(H)3 +B1M O3 O(CCCH)(PO3) +B1M O4 O(PO3) +B1M O5 O(PO3) +B1M P P(OC[5])(OC)(O)2 +B1M O2 O(C[5]C[5]2H)(PO3) +B1M C3R C[5](C[5]C[5]HO)(C[5]O[5]CH)(OP)(H){1|H<1>,1|N<3>} +B1M C2R C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +B1M O7R O(C[5]C[5]2H)(H) +B1M C1R C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>,3|H<1>} +B1M O6R O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +B1M C4R C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +B1M C5R C(C[5]C[5]O[5]H)(OH)(H)2 +B1M O8R O(CC[5]HH)(H) +B1M N1B N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|O<2>,2|C<3>,2|C<4>,2|H<1>} +B1M C8B C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,4|H<1>} +B1M C2B C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>} +B1M N3B N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>} +B1M C9B C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|O<2>,2|H<1>} +B1M C4B C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]O)(H){1|H<1>,1|N<3>,2|C<3>} +B1M C5B C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(OC){1|C<3>,1|H<1>,1|N<2>} +B1M C6B C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +B1M C7B C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>} +B1M O5M O(C[6a]C[6a]2)(CH3) +B1M C5O C(OC[6a])(H)3 +B1M H201 H(CC[5]HH) +B1M H202 H(CC[5]HH) +B1M H203 H(CC[5]HH) +B1M H251 H(CC[5]HH) +B1M H252 H(CC[5]HH) +B1M H253 H(CC[5]HH) +B1M H261 H(CC[5]CH) +B1M H262 H(CC[5]CH) +B1M H291 H(NCH) +B1M H292 H(NCH) +B1M H3 H(C[5]C[5]2C) +B1M H301 H(CC[5]CH) +B1M H302 H(CC[5]CH) +B1M H311 H(CCCH) +B1M H312 H(CCCH) +B1M H331 H(NCH) +B1M H332 H(NCH) +B1M H351 H(CCHH) +B1M H352 H(CCHH) +B1M H353 H(CCHH) +B1M H361 H(CC[5]HH) +B1M H362 H(CC[5]HH) +B1M H363 H(CC[5]HH) +B1M H371 H(CC[5]CH) +B1M H372 H(CC[5]CH) +B1M H401 H(NCH) +B1M H402 H(NCH) +B1M H8 H(C[5]C[5]2C) +B1M H411 H(CC[5]CH) +B1M H412 H(CC[5]CH) +B1M H421 H(CCCH) +B1M H422 H(CCCH) +B1M H451 H(NCH) +B1M H452 H(NCH) +B1M H10 H(CC[5]2) +B1M H461 H(CC[5]HH) +B1M H462 H(CC[5]HH) +B1M H463 H(CC[5]HH) +B1M H471 H(CC[5]HH) +B1M H472 H(CC[5]HH) +B1M H473 H(CC[5]HH) +B1M H13 H(C[5]C[5]2C) +B1M H481 H(CC[5]CH) +B1M H482 H(CC[5]CH) +B1M H491 H(CCCH) +B1M H492 H(CCCH) +B1M H521 H(NCH) +B1M H522 H(NCH) +B1M H531 H(CCHH) +B1M H532 H(CCHH) +B1M H533 H(CCHH) +B1M H541 H(CC[5]HH) +B1M H542 H(CC[5]HH) +B1M H543 H(CC[5]HH) +B1M H551 H(CC[5]CH) +B1M H552 H(CC[5]CH) +B1M H561 H(CCCH) +B1M H562 H(CCCH) +B1M H59 H(NCC) +B1M H18 H(C[5]C[5]2C) +B1M H601 H(CC[5]CH) +B1M H602 H(CC[5]CH) +B1M H621 H(NCH) +B1M H622 H(NCH) +B1M H1P1 H(CCHN) +B1M H1P2 H(CCHN) +B1M H2P H(CCCO) +B1M H3P1 H(CCHH) +B1M H3P2 H(CCHH) +B1M H3P3 H(CCHH) +B1M H3R H(C[5]C[5]2O) +B1M H2R H(C[5]C[5]2O) +B1M HOR7 H(OC[5]) +B1M H1R H(C[5]N[5a]C[5]O[5]) +B1M H4R H(C[5]C[5]O[5]C) +B1M H5R1 H(CC[5]HO) +B1M H5R2 H(CC[5]HO) +B1M HOR8 H(OC) +B1M H2B H(C[5a]N[5a]2) +B1M H4B H(C[6a]C[5a,6a]C[6a]) +B1M H6B H(C[6a]C[6a]2) +B1M H7B H(C[6a]C[5a,6a]C[6a]) +B1M HO51 H(CHHO) +B1M HO52 H(CHHO) +B1M HO53 H(CHHO) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B1M CO N21 single 1.900 0.020 1.900 0.020 -B1M CO N22 single 1.900 0.020 1.900 0.020 -B1M CO N23 single 1.900 0.020 1.900 0.020 -B1M CO N24 single 1.900 0.020 1.900 0.020 -B1M N21 C1 single 1.472 0.020 1.472 0.020 -B1M N21 C4 double 1.416 0.020 1.416 0.020 -B1M N22 C6 single 1.416 0.020 1.416 0.020 -B1M N22 C9 double 1.416 0.020 1.416 0.020 -B1M N23 C11 single 1.416 0.020 1.416 0.020 -B1M N23 C14 double 1.416 0.020 1.416 0.020 -B1M N24 C16 single 1.416 0.020 1.416 0.020 -B1M N24 C19 double 1.416 0.020 1.416 0.020 -B1M C20 C1 single 1.524 0.020 1.524 0.020 -B1M C1 C2 single 1.524 0.020 1.524 0.020 -B1M C1 C19 single 1.507 0.020 1.507 0.020 -B1M H201 C20 single 1.089 0.010 0.989 0.005 -B1M H202 C20 single 1.089 0.010 0.989 0.005 -B1M H203 C20 single 1.089 0.010 0.989 0.005 -B1M C25 C2 single 1.524 0.020 1.524 0.020 -B1M C26 C2 single 1.524 0.020 1.524 0.020 -B1M C2 C3 single 1.524 0.020 1.524 0.020 -B1M H251 C25 single 1.089 0.010 0.989 0.005 -B1M H252 C25 single 1.089 0.010 0.989 0.005 -B1M H253 C25 single 1.089 0.010 0.989 0.005 -B1M C27 C26 single 1.510 0.020 1.510 0.020 -B1M H261 C26 single 1.089 0.010 0.989 0.005 -B1M H262 C26 single 1.089 0.010 0.989 0.005 -B1M O28 C27 double 1.220 0.020 1.220 0.020 -B1M N29 C27 single 1.332 0.020 1.332 0.020 -B1M H291 N29 single 1.016 0.010 0.899 0.007 -B1M H292 N29 single 1.016 0.010 0.899 0.007 -B1M C30 C3 single 1.524 0.020 1.524 0.020 -B1M C3 C4 single 1.500 0.020 1.500 0.020 -B1M H3 C3 single 1.089 0.010 0.989 0.005 -B1M C31 C30 single 1.524 0.020 1.524 0.020 -B1M H301 C30 single 1.089 0.010 0.989 0.005 -B1M H302 C30 single 1.089 0.010 0.989 0.005 -B1M C32 C31 single 1.510 0.020 1.510 0.020 -B1M H311 C31 single 1.089 0.010 0.989 0.005 -B1M H312 C31 single 1.089 0.010 0.989 0.005 -B1M O34 C32 double 1.220 0.020 1.220 0.020 -B1M N33 C32 single 1.332 0.020 1.332 0.020 -B1M H331 N33 single 1.016 0.010 0.899 0.007 -B1M H332 N33 single 1.016 0.010 0.899 0.007 -B1M C4 C5 single 1.460 0.020 1.460 0.020 -B1M C35 C5 single 1.500 0.020 1.500 0.020 -B1M C5 C6 double 1.330 0.020 1.330 0.020 -B1M H351 C35 single 1.089 0.010 0.989 0.005 -B1M H352 C35 single 1.089 0.010 0.989 0.005 -B1M H353 C35 single 1.089 0.010 0.989 0.005 -B1M C6 C7 single 1.507 0.020 1.507 0.020 -B1M C36 C7 single 1.524 0.020 1.524 0.020 -B1M C37 C7 single 1.524 0.020 1.524 0.020 -B1M C7 C8 single 1.524 0.020 1.524 0.020 -B1M H361 C36 single 1.089 0.010 0.989 0.005 -B1M H362 C36 single 1.089 0.010 0.989 0.005 -B1M H363 C36 single 1.089 0.010 0.989 0.005 -B1M C38 C37 single 1.510 0.020 1.510 0.020 -B1M H371 C37 single 1.089 0.010 0.989 0.005 -B1M H372 C37 single 1.089 0.010 0.989 0.005 -B1M O39 C38 double 1.220 0.020 1.220 0.020 -B1M N40 C38 single 1.332 0.020 1.332 0.020 -B1M H401 N40 single 1.016 0.010 0.899 0.007 -B1M H402 N40 single 1.016 0.010 0.899 0.007 -B1M C41 C8 single 1.524 0.020 1.524 0.020 -B1M C8 C9 single 1.500 0.020 1.500 0.020 -B1M H8 C8 single 1.089 0.010 0.989 0.005 -B1M C42 C41 single 1.524 0.020 1.524 0.020 -B1M H411 C41 single 1.089 0.010 0.989 0.005 -B1M H412 C41 single 1.089 0.010 0.989 0.005 -B1M C43 C42 single 1.510 0.020 1.510 0.020 -B1M H421 C42 single 1.089 0.010 0.989 0.005 -B1M H422 C42 single 1.089 0.010 0.989 0.005 -B1M O44 C43 double 1.220 0.020 1.220 0.020 -B1M N45 C43 single 1.332 0.020 1.332 0.020 -B1M H451 N45 single 1.016 0.010 0.899 0.007 -B1M H452 N45 single 1.016 0.010 0.899 0.007 -B1M C9 C10 single 1.475 0.020 1.475 0.020 -B1M C10 C11 double 1.340 0.020 1.340 0.020 -B1M H10 C10 single 1.082 0.013 0.975 0.010 -B1M C11 C12 single 1.507 0.020 1.507 0.020 -B1M C46 C12 single 1.524 0.020 1.524 0.020 -B1M C47 C12 single 1.524 0.020 1.524 0.020 -B1M C12 C13 single 1.524 0.020 1.524 0.020 -B1M H461 C46 single 1.089 0.010 0.989 0.005 -B1M H462 C46 single 1.089 0.010 0.989 0.005 -B1M H463 C46 single 1.089 0.010 0.989 0.005 -B1M H471 C47 single 1.089 0.010 0.989 0.005 -B1M H472 C47 single 1.089 0.010 0.989 0.005 -B1M H473 C47 single 1.089 0.010 0.989 0.005 -B1M C48 C13 single 1.524 0.020 1.524 0.020 -B1M C13 C14 single 1.500 0.020 1.500 0.020 -B1M H13 C13 single 1.089 0.010 0.989 0.005 -B1M C49 C48 single 1.524 0.020 1.524 0.020 -B1M H481 C48 single 1.089 0.010 0.989 0.005 -B1M H482 C48 single 1.089 0.010 0.989 0.005 -B1M C50 C49 single 1.510 0.020 1.510 0.020 -B1M H491 C49 single 1.089 0.010 0.989 0.005 -B1M H492 C49 single 1.089 0.010 0.989 0.005 -B1M O51 C50 double 1.220 0.020 1.220 0.020 -B1M N52 C50 single 1.332 0.020 1.332 0.020 -B1M H521 N52 single 1.016 0.010 0.899 0.007 -B1M H522 N52 single 1.016 0.010 0.899 0.007 -B1M C14 C15 single 1.460 0.020 1.460 0.020 -B1M C53 C15 single 1.500 0.020 1.500 0.020 -B1M C15 C16 double 1.330 0.020 1.330 0.020 -B1M H531 C53 single 1.089 0.010 0.989 0.005 -B1M H532 C53 single 1.089 0.010 0.989 0.005 -B1M H533 C53 single 1.089 0.010 0.989 0.005 -B1M C16 C17 single 1.507 0.020 1.507 0.020 -B1M C54 C17 single 1.524 0.020 1.524 0.020 -B1M C17 C55 single 1.524 0.020 1.524 0.020 -B1M C18 C17 single 1.524 0.020 1.524 0.020 -B1M H541 C54 single 1.089 0.010 0.989 0.005 -B1M H542 C54 single 1.089 0.010 0.989 0.005 -B1M H543 C54 single 1.089 0.010 0.989 0.005 -B1M C55 C56 single 1.524 0.020 1.524 0.020 -B1M H551 C55 single 1.089 0.010 0.989 0.005 -B1M H552 C55 single 1.089 0.010 0.989 0.005 -B1M C56 C57 single 1.510 0.020 1.510 0.020 -B1M H561 C56 single 1.089 0.010 0.989 0.005 -B1M H562 C56 single 1.089 0.010 0.989 0.005 -B1M O58 C57 double 1.220 0.020 1.220 0.020 -B1M C57 N59 single 1.330 0.020 1.330 0.020 -B1M N59 C1P single 1.450 0.020 1.450 0.020 -B1M H59 N59 single 1.016 0.010 0.899 0.007 -B1M C60 C18 single 1.524 0.020 1.524 0.020 -B1M C19 C18 single 1.500 0.020 1.500 0.020 -B1M H18 C18 single 1.089 0.010 0.989 0.005 -B1M C61 C60 single 1.510 0.020 1.510 0.020 -B1M H601 C60 single 1.089 0.010 0.989 0.005 -B1M H602 C60 single 1.089 0.010 0.989 0.005 -B1M O63 C61 double 1.220 0.020 1.220 0.020 -B1M N62 C61 single 1.332 0.020 1.332 0.020 -B1M H621 N62 single 1.016 0.010 0.899 0.007 -B1M H622 N62 single 1.016 0.010 0.899 0.007 -B1M C1P C2P single 1.524 0.020 1.524 0.020 -B1M H1P1 C1P single 1.089 0.010 0.989 0.005 -B1M H1P2 C1P single 1.089 0.010 0.989 0.005 -B1M C3P C2P single 1.524 0.020 1.524 0.020 -B1M C2P O3 single 1.426 0.020 1.426 0.020 -B1M H2P C2P single 1.089 0.010 0.989 0.005 -B1M H3P1 C3P single 1.089 0.010 0.989 0.005 -B1M H3P2 C3P single 1.089 0.010 0.989 0.005 -B1M H3P3 C3P single 1.089 0.010 0.989 0.005 -B1M O3 P single 1.610 0.020 1.610 0.020 -B1M O4 P deloc 1.510 0.020 1.510 0.020 -B1M P O5 deloc 1.510 0.020 1.510 0.020 -B1M O2 P single 1.610 0.020 1.610 0.020 -B1M C3R O2 single 1.426 0.020 1.426 0.020 -B1M C3R C2R single 1.524 0.020 1.524 0.020 -B1M C4R C3R single 1.524 0.020 1.524 0.020 -B1M H3R C3R single 1.089 0.010 0.989 0.005 -B1M O7R C2R single 1.432 0.020 1.432 0.020 -B1M C2R C1R single 1.524 0.020 1.524 0.020 -B1M H2R C2R single 1.089 0.010 0.989 0.005 -B1M HOR7 O7R single 0.970 0.012 0.839 0.014 -B1M C1R O6R single 1.426 0.020 1.426 0.020 -B1M N1B C1R single 1.485 0.020 1.485 0.020 -B1M H1R C1R single 1.089 0.010 0.989 0.005 -B1M O6R C4R single 1.426 0.020 1.426 0.020 -B1M C5R C4R single 1.524 0.020 1.524 0.020 -B1M H4R C4R single 1.089 0.010 0.989 0.005 -B1M O8R C5R single 1.432 0.020 1.432 0.020 -B1M H5R1 C5R single 1.089 0.010 0.989 0.005 -B1M H5R2 C5R single 1.089 0.010 0.989 0.005 -B1M HOR8 O8R single 0.970 0.012 0.839 0.014 -B1M N1B C8B single 1.337 0.020 1.337 0.020 -B1M C2B N1B single 1.337 0.020 1.337 0.020 -B1M C8B C9B double 1.490 0.020 1.490 0.020 -B1M C8B C7B single 1.390 0.020 1.390 0.020 -B1M N3B C2B double 1.350 0.020 1.350 0.020 -B1M H2B C2B single 1.082 0.013 0.975 0.010 -B1M C9B N3B single 1.350 0.020 1.350 0.020 -B1M C4B C9B single 1.390 0.020 1.390 0.020 -B1M C5B C4B double 1.390 0.020 1.390 0.020 -B1M H4B C4B single 1.082 0.013 0.975 0.010 -B1M C6B C5B single 1.390 0.020 1.390 0.020 -B1M O5M C5B single 1.370 0.020 1.370 0.020 -B1M C7B C6B double 1.390 0.020 1.390 0.020 -B1M H6B C6B single 1.082 0.013 0.975 0.010 -B1M H7B C7B single 1.082 0.013 0.975 0.010 -B1M C5O O5M single 1.426 0.020 1.426 0.020 -B1M HO51 C5O single 1.089 0.010 0.989 0.005 -B1M HO52 C5O single 1.089 0.010 0.989 0.005 -B1M HO53 C5O single 1.089 0.010 0.989 0.005 +B1M CO N21 SINGLE n 1.95 0.03 1.95 0.03 +B1M CO N22 SINGLE n 1.95 0.03 1.95 0.03 +B1M CO N23 SINGLE n 1.95 0.03 1.95 0.03 +B1M CO N24 SINGLE n 1.95 0.03 1.95 0.03 +B1M N21 C1 SINGLE n 1.476 0.0100 1.476 0.0100 +B1M N21 C4 DOUBLE n 1.294 0.0168 1.294 0.0168 +B1M N22 C6 SINGLE n 1.357 0.0200 1.357 0.0200 +B1M N22 C9 DOUBLE n 1.355 0.0191 1.355 0.0191 +B1M N23 C11 SINGLE n 1.357 0.0200 1.357 0.0200 +B1M N23 C14 DOUBLE n 1.357 0.0200 1.357 0.0200 +B1M N24 C16 SINGLE n 1.321 0.0200 1.321 0.0200 +B1M N24 C19 DOUBLE n 1.285 0.0100 1.285 0.0100 +B1M C1 C20 SINGLE n 1.522 0.0100 1.522 0.0100 +B1M C1 C2 SINGLE n 1.548 0.0100 1.548 0.0100 +B1M C1 C19 SINGLE n 1.502 0.0151 1.502 0.0151 +B1M C2 C25 SINGLE n 1.531 0.0119 1.531 0.0119 +B1M C2 C26 SINGLE n 1.549 0.0118 1.549 0.0118 +B1M C2 C3 SINGLE n 1.562 0.0104 1.562 0.0104 +B1M C26 C27 SINGLE n 1.514 0.0112 1.514 0.0112 +B1M C27 O28 DOUBLE n 1.236 0.0100 1.236 0.0100 +B1M C27 N29 SINGLE n 1.329 0.0100 1.329 0.0100 +B1M C3 C30 SINGLE n 1.550 0.0100 1.550 0.0100 +B1M C3 C4 SINGLE n 1.518 0.0114 1.518 0.0114 +B1M C30 C31 SINGLE n 1.533 0.0100 1.533 0.0100 +B1M C31 C32 SINGLE n 1.515 0.0100 1.515 0.0100 +B1M C32 O34 DOUBLE n 1.236 0.0100 1.236 0.0100 +B1M C32 N33 SINGLE n 1.325 0.0100 1.325 0.0100 +B1M C4 C5 SINGLE n 1.347 0.0200 1.347 0.0200 +B1M C5 C35 SINGLE n 1.518 0.0100 1.518 0.0100 +B1M C5 C6 DOUBLE n 1.347 0.0200 1.347 0.0200 +B1M C6 C7 SINGLE n 1.524 0.0126 1.524 0.0126 +B1M C7 C36 SINGLE n 1.535 0.0100 1.535 0.0100 +B1M C7 C37 SINGLE n 1.562 0.0100 1.562 0.0100 +B1M C7 C8 SINGLE n 1.555 0.0100 1.555 0.0100 +B1M C37 C38 SINGLE n 1.516 0.0100 1.516 0.0100 +B1M C38 O39 DOUBLE n 1.236 0.0100 1.236 0.0100 +B1M C38 N40 SINGLE n 1.329 0.0100 1.329 0.0100 +B1M C8 C41 SINGLE n 1.544 0.0100 1.544 0.0100 +B1M C8 C9 SINGLE n 1.518 0.0114 1.518 0.0114 +B1M C41 C42 SINGLE n 1.533 0.0100 1.533 0.0100 +B1M C42 C43 SINGLE n 1.515 0.0100 1.515 0.0100 +B1M C43 O44 DOUBLE n 1.236 0.0100 1.236 0.0100 +B1M C43 N45 SINGLE n 1.325 0.0100 1.325 0.0100 +B1M C9 C10 SINGLE n 1.369 0.0200 1.369 0.0200 +B1M C10 C11 DOUBLE n 1.369 0.0200 1.369 0.0200 +B1M C11 C12 SINGLE n 1.524 0.0126 1.524 0.0126 +B1M C12 C46 SINGLE n 1.536 0.0103 1.536 0.0103 +B1M C12 C47 SINGLE n 1.536 0.0103 1.536 0.0103 +B1M C12 C13 SINGLE n 1.546 0.0100 1.546 0.0100 +B1M C13 C48 SINGLE n 1.544 0.0100 1.544 0.0100 +B1M C13 C14 SINGLE n 1.518 0.0114 1.518 0.0114 +B1M C48 C49 SINGLE n 1.533 0.0100 1.533 0.0100 +B1M C49 C50 SINGLE n 1.515 0.0100 1.515 0.0100 +B1M C50 O51 DOUBLE n 1.236 0.0100 1.236 0.0100 +B1M C50 N52 SINGLE n 1.325 0.0100 1.325 0.0100 +B1M C14 C15 SINGLE n 1.347 0.0200 1.347 0.0200 +B1M C15 C53 SINGLE n 1.518 0.0100 1.518 0.0100 +B1M C15 C16 DOUBLE n 1.347 0.0200 1.347 0.0200 +B1M C16 C17 SINGLE n 1.524 0.0126 1.524 0.0126 +B1M C17 C54 SINGLE n 1.524 0.0145 1.524 0.0145 +B1M C17 C55 SINGLE n 1.544 0.0100 1.544 0.0100 +B1M C17 C18 SINGLE n 1.553 0.0106 1.553 0.0106 +B1M C55 C56 SINGLE n 1.533 0.0100 1.533 0.0100 +B1M C56 C57 SINGLE n 1.510 0.0100 1.510 0.0100 +B1M C57 O58 DOUBLE n 1.234 0.0183 1.234 0.0183 +B1M C57 N59 SINGLE n 1.338 0.0100 1.338 0.0100 +B1M N59 C1P SINGLE n 1.455 0.0100 1.455 0.0100 +B1M C18 C60 SINGLE n 1.530 0.0100 1.530 0.0100 +B1M C18 C19 SINGLE n 1.495 0.0100 1.495 0.0100 +B1M C60 C61 SINGLE n 1.513 0.0115 1.513 0.0115 +B1M C61 O63 DOUBLE n 1.236 0.0100 1.236 0.0100 +B1M C61 N62 SINGLE n 1.329 0.0100 1.329 0.0100 +B1M C1P C2P SINGLE n 1.514 0.0173 1.514 0.0173 +B1M C2P C3P SINGLE n 1.511 0.0100 1.511 0.0100 +B1M C2P O3 SINGLE n 1.452 0.0100 1.452 0.0100 +B1M O3 P SINGLE n 1.584 0.0100 1.584 0.0100 +B1M O4 P DOUBLE n 1.491 0.0100 1.491 0.0100 +B1M O5 P SINGLE n 1.491 0.0100 1.491 0.0100 +B1M P O2 SINGLE n 1.607 0.0100 1.607 0.0100 +B1M O2 C3R SINGLE n 1.421 0.0119 1.421 0.0119 +B1M C3R C2R SINGLE n 1.531 0.0118 1.531 0.0118 +B1M C3R C4R SINGLE n 1.527 0.0114 1.527 0.0114 +B1M C2R O7R SINGLE n 1.412 0.0100 1.412 0.0100 +B1M C2R C1R SINGLE n 1.519 0.0100 1.519 0.0100 +B1M C1R O6R SINGLE n 1.428 0.0100 1.428 0.0100 +B1M C1R N1B SINGLE n 1.452 0.0111 1.452 0.0111 +B1M O6R C4R SINGLE n 1.444 0.0100 1.444 0.0100 +B1M C4R C5R SINGLE n 1.511 0.0100 1.511 0.0100 +B1M C5R O8R SINGLE n 1.418 0.0110 1.418 0.0110 +B1M N1B C8B SINGLE y 1.380 0.0127 1.380 0.0127 +B1M N1B C2B SINGLE y 1.352 0.0114 1.352 0.0114 +B1M C8B C9B DOUBLE y 1.403 0.0100 1.403 0.0100 +B1M C8B C7B SINGLE y 1.392 0.0100 1.392 0.0100 +B1M C2B N3B DOUBLE y 1.311 0.0100 1.311 0.0100 +B1M N3B C9B SINGLE y 1.391 0.0100 1.391 0.0100 +B1M C9B C4B SINGLE y 1.397 0.0100 1.397 0.0100 +B1M C4B C5B DOUBLE y 1.384 0.0115 1.384 0.0115 +B1M C5B C6B SINGLE y 1.405 0.0144 1.405 0.0144 +B1M C5B O5M SINGLE n 1.375 0.0100 1.375 0.0100 +B1M C6B C7B DOUBLE y 1.375 0.0100 1.375 0.0100 +B1M O5M C5O SINGLE n 1.424 0.0142 1.424 0.0142 +B1M C20 H201 SINGLE n 1.092 0.0100 0.954 0.0200 +B1M C20 H202 SINGLE n 1.092 0.0100 0.954 0.0200 +B1M C20 H203 SINGLE n 1.092 0.0100 0.954 0.0200 +B1M C25 H251 SINGLE n 1.092 0.0100 0.974 0.0132 +B1M C25 H252 SINGLE n 1.092 0.0100 0.974 0.0132 +B1M C25 H253 SINGLE n 1.092 0.0100 0.974 0.0132 +B1M C26 H261 SINGLE n 1.092 0.0100 0.990 0.0100 +B1M C26 H262 SINGLE n 1.092 0.0100 0.990 0.0100 +B1M N29 H291 SINGLE n 1.013 0.0120 0.887 0.0200 +B1M N29 H292 SINGLE n 1.013 0.0120 0.887 0.0200 +B1M C3 H3 SINGLE n 1.092 0.0100 0.985 0.0144 +B1M C30 H301 SINGLE n 1.092 0.0100 0.985 0.0191 +B1M C30 H302 SINGLE n 1.092 0.0100 0.985 0.0191 +B1M C31 H311 SINGLE n 1.092 0.0100 0.968 0.0146 +B1M C31 H312 SINGLE n 1.092 0.0100 0.968 0.0146 +B1M N33 H331 SINGLE n 1.013 0.0120 0.887 0.0200 +B1M N33 H332 SINGLE n 1.013 0.0120 0.887 0.0200 +B1M C35 H351 SINGLE n 1.092 0.0100 0.970 0.0100 +B1M C35 H352 SINGLE n 1.092 0.0100 0.970 0.0100 +B1M C35 H353 SINGLE n 1.092 0.0100 0.970 0.0100 +B1M C36 H361 SINGLE n 1.092 0.0100 0.976 0.0200 +B1M C36 H362 SINGLE n 1.092 0.0100 0.976 0.0200 +B1M C36 H363 SINGLE n 1.092 0.0100 0.976 0.0200 +B1M C37 H371 SINGLE n 1.092 0.0100 0.970 0.0132 +B1M C37 H372 SINGLE n 1.092 0.0100 0.970 0.0132 +B1M N40 H401 SINGLE n 1.013 0.0120 0.887 0.0200 +B1M N40 H402 SINGLE n 1.013 0.0120 0.887 0.0200 +B1M C8 H8 SINGLE n 1.092 0.0100 0.993 0.0100 +B1M C41 H411 SINGLE n 1.092 0.0100 0.985 0.0191 +B1M C41 H412 SINGLE n 1.092 0.0100 0.985 0.0191 +B1M C42 H421 SINGLE n 1.092 0.0100 0.968 0.0146 +B1M C42 H422 SINGLE n 1.092 0.0100 0.968 0.0146 +B1M N45 H451 SINGLE n 1.013 0.0120 0.887 0.0200 +B1M N45 H452 SINGLE n 1.013 0.0120 0.887 0.0200 +B1M C10 H10 SINGLE n 1.085 0.0150 0.943 0.0200 +B1M C46 H461 SINGLE n 1.092 0.0100 0.976 0.0200 +B1M C46 H462 SINGLE n 1.092 0.0100 0.976 0.0200 +B1M C46 H463 SINGLE n 1.092 0.0100 0.976 0.0200 +B1M C47 H471 SINGLE n 1.092 0.0100 0.976 0.0200 +B1M C47 H472 SINGLE n 1.092 0.0100 0.976 0.0200 +B1M C47 H473 SINGLE n 1.092 0.0100 0.976 0.0200 +B1M C13 H13 SINGLE n 1.092 0.0100 0.993 0.0100 +B1M C48 H481 SINGLE n 1.092 0.0100 0.985 0.0191 +B1M C48 H482 SINGLE n 1.092 0.0100 0.985 0.0191 +B1M C49 H491 SINGLE n 1.092 0.0100 0.968 0.0146 +B1M C49 H492 SINGLE n 1.092 0.0100 0.968 0.0146 +B1M N52 H521 SINGLE n 1.013 0.0120 0.887 0.0200 +B1M N52 H522 SINGLE n 1.013 0.0120 0.887 0.0200 +B1M C53 H531 SINGLE n 1.092 0.0100 0.970 0.0100 +B1M C53 H532 SINGLE n 1.092 0.0100 0.970 0.0100 +B1M C53 H533 SINGLE n 1.092 0.0100 0.970 0.0100 +B1M C54 H541 SINGLE n 1.092 0.0100 0.976 0.0200 +B1M C54 H542 SINGLE n 1.092 0.0100 0.976 0.0200 +B1M C54 H543 SINGLE n 1.092 0.0100 0.976 0.0200 +B1M C55 H551 SINGLE n 1.092 0.0100 0.978 0.0105 +B1M C55 H552 SINGLE n 1.092 0.0100 0.978 0.0105 +B1M C56 H561 SINGLE n 1.092 0.0100 0.968 0.0146 +B1M C56 H562 SINGLE n 1.092 0.0100 0.968 0.0146 +B1M N59 H59 SINGLE n 1.013 0.0120 0.874 0.0200 +B1M C18 H18 SINGLE n 1.092 0.0100 0.989 0.0162 +B1M C60 H601 SINGLE n 1.092 0.0100 0.979 0.0125 +B1M C60 H602 SINGLE n 1.092 0.0100 0.979 0.0125 +B1M N62 H621 SINGLE n 1.013 0.0120 0.887 0.0200 +B1M N62 H622 SINGLE n 1.013 0.0120 0.887 0.0200 +B1M C1P H1P1 SINGLE n 1.092 0.0100 0.986 0.0113 +B1M C1P H1P2 SINGLE n 1.092 0.0100 0.986 0.0113 +B1M C2P H2P SINGLE n 1.092 0.0100 0.994 0.0133 +B1M C3P H3P1 SINGLE n 1.092 0.0100 0.972 0.0156 +B1M C3P H3P2 SINGLE n 1.092 0.0100 0.972 0.0156 +B1M C3P H3P3 SINGLE n 1.092 0.0100 0.972 0.0156 +B1M C3R H3R SINGLE n 1.092 0.0100 0.986 0.0150 +B1M C2R H2R SINGLE n 1.092 0.0100 0.991 0.0200 +B1M O7R HOR7 SINGLE n 0.972 0.0180 0.839 0.0200 +B1M C1R H1R SINGLE n 1.092 0.0100 0.994 0.0114 +B1M C4R H4R SINGLE n 1.092 0.0100 0.990 0.0200 +B1M C5R H5R1 SINGLE n 1.092 0.0100 0.979 0.0200 +B1M C5R H5R2 SINGLE n 1.092 0.0100 0.979 0.0200 +B1M O8R HOR8 SINGLE n 0.972 0.0180 0.846 0.0200 +B1M C2B H2B SINGLE n 1.085 0.0150 0.939 0.0149 +B1M C4B H4B SINGLE n 1.085 0.0150 0.948 0.0200 +B1M C6B H6B SINGLE n 1.085 0.0150 0.941 0.0192 +B1M C7B H7B SINGLE n 1.085 0.0150 0.941 0.0169 +B1M C5O HO51 SINGLE n 1.092 0.0100 0.971 0.0159 +B1M C5O HO52 SINGLE n 1.092 0.0100 0.971 0.0159 +B1M C5O HO53 SINGLE n 1.092 0.0100 0.971 0.0159 loop_ _chem_comp_angle.comp_id @@ -593,355 +775,355 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -B1M O5 P O4 119.900 3.000 -B1M O5 P O2 108.200 3.000 -B1M O5 P O3 108.200 3.000 -B1M O4 P O2 108.200 3.000 -B1M O4 P O3 108.200 3.000 -B1M O2 P O3 102.600 3.000 -B1M P O2 C3R 120.500 3.000 -B1M O2 C3R H3R 109.470 3.000 -B1M O2 C3R C4R 109.470 3.000 -B1M O2 C3R C2R 109.470 3.000 -B1M H3R C3R C4R 108.340 3.000 -B1M H3R C3R C2R 108.340 3.000 -B1M C4R C3R C2R 111.000 3.000 -B1M C3R C4R H4R 108.340 3.000 -B1M C3R C4R C5R 111.000 3.000 -B1M C3R C4R O6R 109.470 3.000 -B1M H4R C4R C5R 108.340 3.000 -B1M H4R C4R O6R 109.470 3.000 -B1M C5R C4R O6R 109.470 3.000 -B1M C4R C5R H5R1 109.470 3.000 -B1M C4R C5R H5R2 109.470 3.000 -B1M C4R C5R O8R 109.470 3.000 -B1M H5R1 C5R H5R2 107.900 3.000 -B1M H5R1 C5R O8R 109.470 3.000 -B1M H5R2 C5R O8R 109.470 3.000 -B1M C5R O8R HOR8 109.470 3.000 -B1M C4R O6R C1R 111.800 3.000 -B1M O6R C1R H1R 109.470 3.000 -B1M O6R C1R N1B 109.470 3.000 -B1M O6R C1R C2R 109.470 3.000 -B1M H1R C1R N1B 109.470 3.000 -B1M H1R C1R C2R 108.340 3.000 -B1M N1B C1R C2R 109.470 3.000 -B1M C1R N1B C2B 126.000 3.000 -B1M C1R N1B C8B 126.000 3.000 -B1M C2B N1B C8B 108.000 3.000 -B1M N1B C2B H2B 126.000 3.000 -B1M N1B C2B N3B 108.000 3.000 -B1M H2B C2B N3B 126.000 3.000 -B1M C2B N3B C9B 108.000 3.000 -B1M N3B C9B C4B 132.000 3.000 -B1M N3B C9B C8B 108.000 3.000 -B1M C4B C9B C8B 120.000 3.000 -B1M C9B C4B H4B 120.000 3.000 -B1M C9B C4B C5B 120.000 3.000 -B1M H4B C4B C5B 120.000 3.000 -B1M C4B C5B O5M 120.000 3.000 -B1M C4B C5B C6B 120.000 3.000 -B1M O5M C5B C6B 120.000 3.000 -B1M C5B O5M C5O 120.000 3.000 -B1M O5M C5O HO53 109.470 3.000 -B1M O5M C5O HO52 109.470 3.000 -B1M O5M C5O HO51 109.470 3.000 -B1M HO53 C5O HO52 109.470 3.000 -B1M HO53 C5O HO51 109.470 3.000 -B1M HO52 C5O HO51 109.470 3.000 -B1M C5B C6B H6B 120.000 3.000 -B1M C5B C6B C7B 120.000 3.000 -B1M H6B C6B C7B 120.000 3.000 -B1M C6B C7B H7B 120.000 3.000 -B1M C6B C7B C8B 120.000 3.000 -B1M H7B C7B C8B 120.000 3.000 -B1M C7B C8B N1B 132.000 3.000 -B1M C7B C8B C9B 120.000 3.000 -B1M N1B C8B C9B 108.000 3.000 -B1M C1R C2R H2R 108.340 3.000 -B1M C1R C2R O7R 109.470 3.000 -B1M C1R C2R C3R 111.000 3.000 -B1M H2R C2R O7R 109.470 3.000 -B1M H2R C2R C3R 108.340 3.000 -B1M O7R C2R C3R 109.470 3.000 -B1M C2R O7R HOR7 109.470 3.000 -B1M P O3 C2P 120.500 3.000 -B1M O3 C2P H2P 109.470 3.000 -B1M O3 C2P C3P 109.470 3.000 -B1M O3 C2P C1P 109.470 3.000 -B1M H2P C2P C3P 108.340 3.000 -B1M H2P C2P C1P 108.340 3.000 -B1M C3P C2P C1P 111.000 3.000 -B1M C2P C3P H3P3 109.470 3.000 -B1M C2P C3P H3P2 109.470 3.000 -B1M C2P C3P H3P1 109.470 3.000 -B1M H3P3 C3P H3P2 109.470 3.000 -B1M H3P3 C3P H3P1 109.470 3.000 -B1M H3P2 C3P H3P1 109.470 3.000 -B1M C2P C1P H1P1 109.470 3.000 -B1M C2P C1P H1P2 109.470 3.000 -B1M C2P C1P N59 110.000 3.000 -B1M H1P1 C1P H1P2 107.900 3.000 -B1M H1P1 C1P N59 109.470 3.000 -B1M H1P2 C1P N59 109.470 3.000 -B1M C1P N59 H59 118.500 3.000 -B1M C1P N59 C57 121.500 3.000 -B1M H59 N59 C57 120.000 3.000 -B1M N59 C57 O58 123.000 3.000 -B1M N59 C57 C56 116.500 3.000 -B1M O58 C57 C56 120.500 3.000 -B1M C57 C56 H561 109.470 3.000 -B1M C57 C56 H562 109.470 3.000 -B1M C57 C56 C55 109.470 3.000 -B1M H561 C56 H562 107.900 3.000 -B1M H561 C56 C55 109.470 3.000 -B1M H562 C56 C55 109.470 3.000 -B1M C56 C55 H551 109.470 3.000 -B1M C56 C55 H552 109.470 3.000 -B1M C56 C55 C17 111.000 3.000 -B1M H551 C55 H552 107.900 3.000 -B1M H551 C55 C17 109.470 3.000 -B1M H552 C55 C17 109.470 3.000 -B1M C55 C17 C54 111.000 3.000 -B1M C55 C17 C18 111.000 3.000 -B1M C55 C17 C16 109.470 3.000 -B1M C54 C17 C18 111.000 3.000 -B1M C54 C17 C16 109.470 3.000 -B1M C18 C17 C16 109.470 3.000 -B1M C17 C54 H543 109.470 3.000 -B1M C17 C54 H542 109.470 3.000 -B1M C17 C54 H541 109.470 3.000 -B1M H543 C54 H542 109.470 3.000 -B1M H543 C54 H541 109.470 3.000 -B1M H542 C54 H541 109.470 3.000 -B1M C17 C18 H18 108.340 3.000 -B1M C17 C18 C60 111.000 3.000 -B1M C17 C18 C19 109.470 3.000 -B1M H18 C18 C60 108.340 3.000 -B1M H18 C18 C19 108.810 3.000 -B1M C60 C18 C19 109.470 3.000 -B1M C18 C60 H601 109.470 3.000 -B1M C18 C60 H602 109.470 3.000 -B1M C18 C60 C61 109.470 3.000 -B1M H601 C60 H602 107.900 3.000 -B1M H601 C60 C61 109.470 3.000 -B1M H602 C60 C61 109.470 3.000 -B1M C60 C61 N62 116.500 3.000 -B1M C60 C61 O63 120.500 3.000 -B1M N62 C61 O63 123.000 3.000 -B1M C61 N62 H622 120.000 3.000 -B1M C61 N62 H621 120.000 3.000 -B1M H622 N62 H621 120.000 3.000 -B1M C18 C19 C1 120.000 3.000 -B1M C18 C19 N24 120.000 3.000 -B1M C1 C19 N24 120.000 3.000 -B1M C19 C1 C20 109.470 3.000 -B1M C19 C1 N21 109.500 3.000 -B1M C19 C1 C2 111.000 3.000 -B1M N21 C1 C2 109.500 3.000 -B1M C20 C1 N21 109.500 3.000 -B1M C20 C1 C2 111.000 3.000 -B1M C1 C20 H203 109.470 3.000 -B1M C1 C20 H202 109.470 3.000 -B1M C1 C20 H201 109.470 3.000 -B1M H203 C20 H202 109.470 3.000 -B1M H203 C20 H201 109.470 3.000 -B1M H202 C20 H201 109.470 3.000 -B1M C19 N24 CO 109.500 3.000 -B1M C19 N24 C16 109.470 3.000 -B1M CO N24 C16 109.500 3.000 -B1M N24 CO N21 90.000 3.000 -B1M N24 CO N22 90.000 3.000 -B1M N24 CO N23 90.000 3.000 -B1M N21 CO N22 90.000 3.000 -B1M N21 CO N23 90.000 3.000 -B1M N22 CO N23 90.000 3.000 -B1M C17 C16 C15 120.000 3.000 -B1M C17 C16 N24 120.000 3.000 -B1M C15 C16 N24 120.000 3.000 -B1M C16 C15 C53 120.000 3.000 -B1M C16 C15 C14 120.000 3.000 -B1M C53 C15 C14 120.000 3.000 -B1M C15 C53 H533 109.470 3.000 -B1M C15 C53 H532 109.470 3.000 -B1M C15 C53 H531 109.470 3.000 -B1M H533 C53 H532 109.470 3.000 -B1M H533 C53 H531 109.470 3.000 -B1M H532 C53 H531 109.470 3.000 -B1M C15 C14 N23 120.000 3.000 -B1M C15 C14 C13 120.000 3.000 -B1M N23 C14 C13 120.000 3.000 -B1M C14 N23 CO 109.500 3.000 -B1M C14 N23 C11 109.470 3.000 -B1M CO N23 C11 109.500 3.000 -B1M C14 C13 H13 108.810 3.000 -B1M C14 C13 C48 109.470 3.000 -B1M C14 C13 C12 109.470 3.000 -B1M H13 C13 C48 108.340 3.000 -B1M H13 C13 C12 108.340 3.000 -B1M C48 C13 C12 111.000 3.000 -B1M C13 C48 H481 109.470 3.000 -B1M C13 C48 H482 109.470 3.000 -B1M C13 C48 C49 111.000 3.000 -B1M H481 C48 H482 107.900 3.000 -B1M H481 C48 C49 109.470 3.000 -B1M H482 C48 C49 109.470 3.000 -B1M C48 C49 H491 109.470 3.000 -B1M C48 C49 H492 109.470 3.000 -B1M C48 C49 C50 109.470 3.000 -B1M H491 C49 H492 107.900 3.000 -B1M H491 C49 C50 109.470 3.000 -B1M H492 C49 C50 109.470 3.000 -B1M C49 C50 N52 116.500 3.000 -B1M C49 C50 O51 120.500 3.000 -B1M N52 C50 O51 123.000 3.000 -B1M C50 N52 H522 120.000 3.000 -B1M C50 N52 H521 120.000 3.000 -B1M H522 N52 H521 120.000 3.000 -B1M C13 C12 C46 111.000 3.000 -B1M C13 C12 C47 111.000 3.000 -B1M C13 C12 C11 109.470 3.000 -B1M C46 C12 C47 111.000 3.000 -B1M C46 C12 C11 109.470 3.000 -B1M C47 C12 C11 109.470 3.000 -B1M C12 C46 H463 109.470 3.000 -B1M C12 C46 H462 109.470 3.000 -B1M C12 C46 H461 109.470 3.000 -B1M H463 C46 H462 109.470 3.000 -B1M H463 C46 H461 109.470 3.000 -B1M H462 C46 H461 109.470 3.000 -B1M C12 C47 H473 109.470 3.000 -B1M C12 C47 H472 109.470 3.000 -B1M C12 C47 H471 109.470 3.000 -B1M H473 C47 H472 109.470 3.000 -B1M H473 C47 H471 109.470 3.000 -B1M H472 C47 H471 109.470 3.000 -B1M C12 C11 C10 120.000 3.000 -B1M C12 C11 N23 120.000 3.000 -B1M C10 C11 N23 120.000 3.000 -B1M C11 C10 H10 120.000 3.000 -B1M C11 C10 C9 120.000 3.000 -B1M H10 C10 C9 120.000 3.000 -B1M C10 C9 N22 120.000 3.000 -B1M C10 C9 C8 120.000 3.000 -B1M N22 C9 C8 120.000 3.000 -B1M C9 N22 CO 109.500 3.000 -B1M C9 N22 C6 109.470 3.000 -B1M CO N22 C6 109.500 3.000 -B1M C9 C8 H8 108.810 3.000 -B1M C9 C8 C41 109.470 3.000 -B1M C9 C8 C7 109.470 3.000 -B1M H8 C8 C41 108.340 3.000 -B1M H8 C8 C7 108.340 3.000 -B1M C41 C8 C7 111.000 3.000 -B1M C8 C41 H411 109.470 3.000 -B1M C8 C41 H412 109.470 3.000 -B1M C8 C41 C42 111.000 3.000 -B1M H411 C41 H412 107.900 3.000 -B1M H411 C41 C42 109.470 3.000 -B1M H412 C41 C42 109.470 3.000 -B1M C41 C42 H421 109.470 3.000 -B1M C41 C42 H422 109.470 3.000 -B1M C41 C42 C43 109.470 3.000 -B1M H421 C42 H422 107.900 3.000 -B1M H421 C42 C43 109.470 3.000 -B1M H422 C42 C43 109.470 3.000 -B1M C42 C43 N45 116.500 3.000 -B1M C42 C43 O44 120.500 3.000 -B1M N45 C43 O44 123.000 3.000 -B1M C43 N45 H452 120.000 3.000 -B1M C43 N45 H451 120.000 3.000 -B1M H452 N45 H451 120.000 3.000 -B1M C8 C7 C36 111.000 3.000 -B1M C8 C7 C37 111.000 3.000 -B1M C8 C7 C6 109.470 3.000 -B1M C36 C7 C37 111.000 3.000 -B1M C36 C7 C6 109.470 3.000 -B1M C37 C7 C6 109.470 3.000 -B1M C7 C36 H363 109.470 3.000 -B1M C7 C36 H362 109.470 3.000 -B1M C7 C36 H361 109.470 3.000 -B1M H363 C36 H362 109.470 3.000 -B1M H363 C36 H361 109.470 3.000 -B1M H362 C36 H361 109.470 3.000 -B1M C7 C37 H371 109.470 3.000 -B1M C7 C37 H372 109.470 3.000 -B1M C7 C37 C38 109.470 3.000 -B1M H371 C37 H372 107.900 3.000 -B1M H371 C37 C38 109.470 3.000 -B1M H372 C37 C38 109.470 3.000 -B1M C37 C38 N40 116.500 3.000 -B1M C37 C38 O39 120.500 3.000 -B1M N40 C38 O39 123.000 3.000 -B1M C38 N40 H402 120.000 3.000 -B1M C38 N40 H401 120.000 3.000 -B1M H402 N40 H401 120.000 3.000 -B1M C7 C6 C5 120.000 3.000 -B1M C7 C6 N22 120.000 3.000 -B1M C5 C6 N22 120.000 3.000 -B1M C6 C5 C35 120.000 3.000 -B1M C6 C5 C4 120.000 3.000 -B1M C35 C5 C4 120.000 3.000 -B1M C5 C35 H353 109.470 3.000 -B1M C5 C35 H352 109.470 3.000 -B1M C5 C35 H351 109.470 3.000 -B1M H353 C35 H352 109.470 3.000 -B1M H353 C35 H351 109.470 3.000 -B1M H352 C35 H351 109.470 3.000 -B1M C5 C4 N21 120.000 3.000 -B1M C5 C4 C3 120.000 3.000 -B1M N21 C4 C3 120.000 3.000 -B1M C4 N21 CO 109.500 3.000 -B1M C4 N21 C1 109.500 3.000 -B1M CO N21 C1 109.500 3.000 -B1M C4 C3 H3 108.810 3.000 -B1M C4 C3 C30 109.470 3.000 -B1M C4 C3 C2 109.470 3.000 -B1M H3 C3 C30 108.340 3.000 -B1M H3 C3 C2 108.340 3.000 -B1M C30 C3 C2 111.000 3.000 -B1M C3 C30 H301 109.470 3.000 -B1M C3 C30 H302 109.470 3.000 -B1M C3 C30 C31 111.000 3.000 -B1M H301 C30 H302 107.900 3.000 -B1M H301 C30 C31 109.470 3.000 -B1M H302 C30 C31 109.470 3.000 -B1M C30 C31 H311 109.470 3.000 -B1M C30 C31 H312 109.470 3.000 -B1M C30 C31 C32 109.470 3.000 -B1M H311 C31 H312 107.900 3.000 -B1M H311 C31 C32 109.470 3.000 -B1M H312 C31 C32 109.470 3.000 -B1M C31 C32 N33 116.500 3.000 -B1M C31 C32 O34 120.500 3.000 -B1M N33 C32 O34 123.000 3.000 -B1M C32 N33 H332 120.000 3.000 -B1M C32 N33 H331 120.000 3.000 -B1M H332 N33 H331 120.000 3.000 -B1M C3 C2 C25 111.000 3.000 -B1M C3 C2 C26 111.000 3.000 -B1M C3 C2 C1 111.000 3.000 -B1M C25 C2 C26 111.000 3.000 -B1M C25 C2 C1 111.000 3.000 -B1M C26 C2 C1 111.000 3.000 -B1M C2 C25 H253 109.470 3.000 -B1M C2 C25 H252 109.470 3.000 -B1M C2 C25 H251 109.470 3.000 -B1M H253 C25 H252 109.470 3.000 -B1M H253 C25 H251 109.470 3.000 -B1M H252 C25 H251 109.470 3.000 -B1M C2 C26 H261 109.470 3.000 -B1M C2 C26 H262 109.470 3.000 -B1M C2 C26 C27 109.470 3.000 -B1M H261 C26 H262 107.900 3.000 -B1M H261 C26 C27 109.470 3.000 -B1M H262 C26 C27 109.470 3.000 -B1M C26 C27 O28 120.500 3.000 -B1M C26 C27 N29 116.500 3.000 -B1M O28 C27 N29 123.000 3.000 -B1M C27 N29 H292 120.000 3.000 -B1M C27 N29 H291 120.000 3.000 -B1M H292 N29 H291 120.000 3.000 +B1M CO N21 C1 125.9360 5.0 +B1M CO N21 C4 125.9360 5.0 +B1M CO N22 C6 125.6290 5.0 +B1M CO N22 C9 125.6290 5.0 +B1M CO N23 C11 125.6290 5.0 +B1M CO N23 C14 125.6290 5.0 +B1M CO N24 C16 126.8525 5.0 +B1M CO N24 C19 126.8525 5.0 +B1M C1 N21 C4 108.128 3.00 +B1M C6 N22 C9 108.742 1.50 +B1M C11 N23 C14 108.742 1.50 +B1M C16 N24 C19 106.295 3.00 +B1M N21 C1 C20 110.055 3.00 +B1M N21 C1 C2 104.755 3.00 +B1M N21 C1 C19 110.385 3.00 +B1M C20 C1 C2 113.530 3.00 +B1M C20 C1 C19 111.549 3.00 +B1M C2 C1 C19 112.049 3.00 +B1M C1 C20 H201 109.468 1.50 +B1M C1 C20 H202 109.468 1.50 +B1M C1 C20 H203 109.468 1.50 +B1M H201 C20 H202 109.496 2.13 +B1M H201 C20 H203 109.496 2.13 +B1M H202 C20 H203 109.496 2.13 +B1M C1 C2 C25 113.530 3.00 +B1M C1 C2 C26 113.530 3.00 +B1M C1 C2 C3 104.595 3.00 +B1M C25 C2 C26 110.191 1.50 +B1M C25 C2 C3 114.132 1.50 +B1M C26 C2 C3 107.144 1.50 +B1M C2 C25 H251 109.469 1.50 +B1M C2 C25 H252 109.469 1.50 +B1M C2 C25 H253 109.469 1.50 +B1M H251 C25 H252 109.332 1.58 +B1M H251 C25 H253 109.332 1.58 +B1M H252 C25 H253 109.332 1.58 +B1M C2 C26 C27 115.051 1.50 +B1M C2 C26 H261 108.507 1.50 +B1M C2 C26 H262 108.507 1.50 +B1M C27 C26 H261 108.462 1.50 +B1M C27 C26 H262 108.462 1.50 +B1M H261 C26 H262 107.490 1.50 +B1M C26 C27 O28 121.175 2.80 +B1M C26 C27 N29 116.762 3.00 +B1M O28 C27 N29 122.063 1.50 +B1M C27 N29 H291 119.975 1.50 +B1M C27 N29 H292 119.975 1.50 +B1M H291 N29 H292 120.050 3.00 +B1M C2 C3 C30 118.950 1.50 +B1M C2 C3 C4 103.889 3.00 +B1M C2 C3 H3 108.277 1.50 +B1M C30 C3 C4 111.549 3.00 +B1M C30 C3 H3 109.515 1.50 +B1M C4 C3 H3 111.033 3.00 +B1M C3 C30 C31 114.209 3.00 +B1M C3 C30 H301 108.813 1.50 +B1M C3 C30 H302 108.813 1.50 +B1M C31 C30 H301 108.703 1.50 +B1M C31 C30 H302 108.703 1.50 +B1M H301 C30 H302 107.711 1.50 +B1M C30 C31 C32 113.468 3.00 +B1M C30 C31 H311 108.869 1.50 +B1M C30 C31 H312 108.869 1.50 +B1M C32 C31 H311 108.867 1.50 +B1M C32 C31 H312 108.867 1.50 +B1M H311 C31 H312 107.930 1.50 +B1M C31 C32 O34 120.409 1.50 +B1M C31 C32 N33 117.063 2.62 +B1M O34 C32 N33 122.527 1.50 +B1M C32 N33 H331 119.917 2.87 +B1M C32 N33 H332 119.917 2.87 +B1M H331 N33 H332 120.165 3.00 +B1M N21 C4 C3 112.289 2.95 +B1M N21 C4 C5 123.194 3.00 +B1M C3 C4 C5 124.518 3.00 +B1M C4 C5 C35 118.925 1.50 +B1M C4 C5 C6 122.150 3.00 +B1M C35 C5 C6 118.925 1.50 +B1M C5 C35 H351 109.470 1.50 +B1M C5 C35 H352 109.470 1.50 +B1M C5 C35 H353 109.470 1.50 +B1M H351 C35 H352 109.470 1.50 +B1M H351 C35 H353 109.470 1.50 +B1M H352 C35 H353 109.470 1.50 +B1M N22 C6 C5 123.098 1.50 +B1M N22 C6 C7 112.181 1.50 +B1M C5 C6 C7 124.721 3.00 +B1M C6 C7 C36 110.864 1.70 +B1M C6 C7 C37 111.549 3.00 +B1M C6 C7 C8 103.889 3.00 +B1M C36 C7 C37 110.778 1.50 +B1M C36 C7 C8 111.605 1.50 +B1M C37 C7 C8 106.147 3.00 +B1M C7 C36 H361 109.463 1.50 +B1M C7 C36 H362 109.463 1.50 +B1M C7 C36 H363 109.463 1.50 +B1M H361 C36 H362 109.332 1.58 +B1M H361 C36 H363 109.332 1.58 +B1M H362 C36 H363 109.332 1.58 +B1M C7 C37 C38 115.438 2.39 +B1M C7 C37 H371 108.418 1.50 +B1M C7 C37 H372 108.418 1.50 +B1M C38 C37 H371 108.462 1.50 +B1M C38 C37 H372 108.462 1.50 +B1M H371 C37 H372 107.490 1.50 +B1M C37 C38 O39 121.175 2.80 +B1M C37 C38 N40 116.762 3.00 +B1M O39 C38 N40 122.063 1.50 +B1M C38 N40 H401 119.975 1.50 +B1M C38 N40 H402 119.975 1.50 +B1M H401 N40 H402 120.050 3.00 +B1M C7 C8 C41 114.479 1.67 +B1M C7 C8 C9 103.889 3.00 +B1M C7 C8 H8 110.439 1.50 +B1M C41 C8 C9 111.549 3.00 +B1M C41 C8 H8 109.515 1.50 +B1M C9 C8 H8 111.033 3.00 +B1M C8 C41 C42 114.209 3.00 +B1M C8 C41 H411 108.813 1.50 +B1M C8 C41 H412 108.813 1.50 +B1M C42 C41 H411 108.703 1.50 +B1M C42 C41 H412 108.703 1.50 +B1M H411 C41 H412 107.711 1.50 +B1M C41 C42 C43 113.468 3.00 +B1M C41 C42 H421 108.869 1.50 +B1M C41 C42 H422 108.869 1.50 +B1M C43 C42 H421 108.867 1.50 +B1M C43 C42 H422 108.867 1.50 +B1M H421 C42 H422 107.930 1.50 +B1M C42 C43 O44 120.409 1.50 +B1M C42 C43 N45 117.063 2.62 +B1M O44 C43 N45 122.527 1.50 +B1M C43 N45 H451 119.917 2.87 +B1M C43 N45 H452 119.917 2.87 +B1M H451 N45 H452 120.165 3.00 +B1M N22 C9 C8 113.183 1.78 +B1M N22 C9 C10 123.425 3.00 +B1M C8 C9 C10 123.392 3.00 +B1M C9 C10 C11 124.283 3.00 +B1M C9 C10 H10 117.859 2.75 +B1M C11 C10 H10 117.859 2.75 +B1M N23 C11 C10 123.534 3.00 +B1M N23 C11 C12 113.814 1.50 +B1M C10 C11 C12 122.652 2.57 +B1M C11 C12 C46 110.864 1.70 +B1M C11 C12 C47 110.864 1.70 +B1M C11 C12 C13 103.889 3.00 +B1M C46 C12 C47 109.315 1.50 +B1M C46 C12 C13 112.404 3.00 +B1M C47 C12 C13 112.404 3.00 +B1M C12 C46 H461 109.464 1.50 +B1M C12 C46 H462 109.464 1.50 +B1M C12 C46 H463 109.464 1.50 +B1M H461 C46 H462 109.332 1.58 +B1M H461 C46 H463 109.332 1.58 +B1M H462 C46 H463 109.332 1.58 +B1M C12 C47 H471 109.464 1.50 +B1M C12 C47 H472 109.464 1.50 +B1M C12 C47 H473 109.464 1.50 +B1M H471 C47 H472 109.332 1.58 +B1M H471 C47 H473 109.332 1.58 +B1M H472 C47 H473 109.332 1.58 +B1M C12 C13 C48 115.886 3.00 +B1M C12 C13 C14 103.889 3.00 +B1M C12 C13 H13 110.273 1.50 +B1M C48 C13 C14 111.549 3.00 +B1M C48 C13 H13 109.515 1.50 +B1M C14 C13 H13 111.033 3.00 +B1M C13 C48 C49 114.209 3.00 +B1M C13 C48 H481 108.813 1.50 +B1M C13 C48 H482 108.813 1.50 +B1M C49 C48 H481 108.703 1.50 +B1M C49 C48 H482 108.703 1.50 +B1M H481 C48 H482 107.711 1.50 +B1M C48 C49 C50 113.468 3.00 +B1M C48 C49 H491 108.869 1.50 +B1M C48 C49 H492 108.869 1.50 +B1M C50 C49 H491 108.867 1.50 +B1M C50 C49 H492 108.867 1.50 +B1M H491 C49 H492 107.930 1.50 +B1M C49 C50 O51 120.409 1.50 +B1M C49 C50 N52 117.063 2.62 +B1M O51 C50 N52 122.527 1.50 +B1M C50 N52 H521 119.917 2.87 +B1M C50 N52 H522 119.917 2.87 +B1M H521 N52 H522 120.165 3.00 +B1M N23 C14 C13 111.833 1.78 +B1M N23 C14 C15 123.272 1.50 +B1M C13 C14 C15 124.895 3.00 +B1M C14 C15 C53 118.925 1.50 +B1M C14 C15 C16 122.150 3.00 +B1M C53 C15 C16 118.925 1.50 +B1M C15 C53 H531 109.470 1.50 +B1M C15 C53 H532 109.470 1.50 +B1M C15 C53 H533 109.470 1.50 +B1M H531 C53 H532 109.470 1.50 +B1M H531 C53 H533 109.470 1.50 +B1M H532 C53 H533 109.470 1.50 +B1M N24 C16 C15 123.098 1.50 +B1M N24 C16 C17 112.181 1.50 +B1M C15 C16 C17 124.721 3.00 +B1M C16 C17 C54 110.864 1.70 +B1M C16 C17 C55 111.549 3.00 +B1M C16 C17 C18 103.889 3.00 +B1M C54 C17 C55 109.774 1.50 +B1M C54 C17 C18 113.530 3.00 +B1M C55 C17 C18 113.530 3.00 +B1M C17 C54 H541 109.463 1.50 +B1M C17 C54 H542 109.463 1.50 +B1M C17 C54 H543 109.463 1.50 +B1M H541 C54 H542 109.332 1.58 +B1M H541 C54 H543 109.332 1.58 +B1M H542 C54 H543 109.332 1.58 +B1M C17 C55 C56 115.629 1.50 +B1M C17 C55 H551 108.531 1.50 +B1M C17 C55 H552 108.531 1.50 +B1M C56 C55 H551 108.376 1.50 +B1M C56 C55 H552 108.376 1.50 +B1M H551 C55 H552 107.571 1.50 +B1M C55 C56 C57 113.194 3.00 +B1M C55 C56 H561 109.494 1.50 +B1M C55 C56 H562 109.494 1.50 +B1M C57 C56 H561 109.407 1.50 +B1M C57 C56 H562 109.407 1.50 +B1M H561 C56 H562 107.930 1.50 +B1M C56 C57 O58 121.526 2.07 +B1M C56 C57 N59 116.443 2.17 +B1M O58 C57 N59 122.032 1.50 +B1M C57 N59 C1P 123.276 3.00 +B1M C57 N59 H59 118.025 3.00 +B1M C1P N59 H59 118.699 1.50 +B1M C17 C18 C60 113.530 3.00 +B1M C17 C18 C19 103.889 3.00 +B1M C17 C18 H18 110.537 1.75 +B1M C60 C18 C19 111.549 3.00 +B1M C60 C18 H18 108.546 2.00 +B1M C19 C18 H18 110.329 2.81 +B1M C18 C60 C61 113.870 1.50 +B1M C18 C60 H601 109.421 1.50 +B1M C18 C60 H602 109.421 1.50 +B1M C61 C60 H601 108.950 1.50 +B1M C61 C60 H602 108.950 1.50 +B1M H601 C60 H602 107.658 1.50 +B1M C60 C61 O63 120.779 1.50 +B1M C60 C61 N62 116.858 1.50 +B1M O63 C61 N62 122.364 1.50 +B1M C61 N62 H621 119.975 1.50 +B1M C61 N62 H622 119.975 1.50 +B1M H621 N62 H622 120.050 3.00 +B1M N24 C19 C1 122.484 3.00 +B1M N24 C19 C18 114.215 2.95 +B1M C1 C19 C18 123.300 3.00 +B1M N59 C1P C2P 112.555 3.00 +B1M N59 C1P H1P1 108.796 1.50 +B1M N59 C1P H1P2 108.796 1.50 +B1M C2P C1P H1P1 108.903 1.50 +B1M C2P C1P H1P2 108.903 1.50 +B1M H1P1 C1P H1P2 108.043 1.50 +B1M C1P C2P C3P 112.612 3.00 +B1M C1P C2P O3 108.543 3.00 +B1M C1P C2P H2P 108.403 3.00 +B1M C3P C2P O3 109.010 1.50 +B1M C3P C2P H2P 109.577 1.50 +B1M O3 C2P H2P 109.940 1.50 +B1M C2P C3P H3P1 109.477 1.50 +B1M C2P C3P H3P2 109.477 1.50 +B1M C2P C3P H3P3 109.477 1.50 +B1M H3P1 C3P H3P2 109.425 1.50 +B1M H3P1 C3P H3P3 109.425 1.50 +B1M H3P2 C3P H3P3 109.425 1.50 +B1M C2P O3 P 120.743 1.50 +B1M O3 P O4 108.942 3.00 +B1M O3 P O5 108.942 3.00 +B1M O3 P O2 99.698 1.50 +B1M O4 P O5 118.304 1.50 +B1M O4 P O2 109.493 3.00 +B1M O5 P O2 109.493 3.00 +B1M P O2 C3R 121.082 1.50 +B1M O2 C3R C2R 111.755 2.80 +B1M O2 C3R C4R 109.279 2.42 +B1M O2 C3R H3R 110.576 1.50 +B1M C2R C3R C4R 102.511 1.50 +B1M C2R C3R H3R 110.368 2.92 +B1M C4R C3R H3R 110.726 2.46 +B1M C3R C2R O7R 112.059 3.00 +B1M C3R C2R C1R 101.348 1.50 +B1M C3R C2R H2R 110.368 2.92 +B1M O7R C2R C1R 110.814 3.00 +B1M O7R C2R H2R 110.904 1.50 +B1M C1R C2R H2R 110.342 1.91 +B1M C2R O7R HOR7 109.217 3.00 +B1M C2R C1R O6R 106.114 1.65 +B1M C2R C1R N1B 113.836 2.21 +B1M C2R C1R H1R 109.222 1.50 +B1M O6R C1R N1B 108.593 1.50 +B1M O6R C1R H1R 109.833 2.53 +B1M N1B C1R H1R 109.130 1.50 +B1M C1R O6R C4R 109.502 2.85 +B1M C3R C4R O6R 105.543 1.50 +B1M C3R C4R C5R 114.817 2.32 +B1M C3R C4R H4R 109.150 1.50 +B1M O6R C4R C5R 109.116 1.52 +B1M O6R C4R H4R 109.120 1.50 +B1M C5R C4R H4R 108.980 1.50 +B1M C4R C5R O8R 111.425 3.00 +B1M C4R C5R H5R1 109.295 2.17 +B1M C4R C5R H5R2 109.295 2.17 +B1M O8R C5R H5R1 109.289 1.50 +B1M O8R C5R H5R2 109.289 1.50 +B1M H5R1 C5R H5R2 108.243 3.00 +B1M C5R O8R HOR8 109.004 3.00 +B1M C1R N1B C8B 126.742 3.00 +B1M C1R N1B C2B 126.845 3.00 +B1M C8B N1B C2B 106.414 1.50 +B1M N1B C8B C9B 106.420 1.50 +B1M N1B C8B C7B 132.098 1.74 +B1M C9B C8B C7B 121.482 1.50 +B1M N1B C2B N3B 112.636 1.50 +B1M N1B C2B H2B 122.941 3.00 +B1M N3B C2B H2B 124.423 1.50 +B1M C2B N3B C9B 105.259 1.50 +B1M C8B C9B N3B 109.271 3.00 +B1M C8B C9B C4B 120.171 1.50 +B1M N3B C9B C4B 130.558 3.00 +B1M C9B C4B C5B 117.844 1.50 +B1M C9B C4B H4B 120.934 1.50 +B1M C5B C4B H4B 121.222 1.50 +B1M C4B C5B C6B 121.494 1.50 +B1M C4B C5B O5M 122.328 3.00 +B1M C6B C5B O5M 116.184 3.00 +B1M C5B C6B C7B 121.040 1.50 +B1M C5B C6B H6B 119.413 1.50 +B1M C7B C6B H6B 119.548 1.50 +B1M C8B C7B C6B 117.963 1.50 +B1M C8B C7B H7B 121.319 1.50 +B1M C6B C7B H7B 120.718 1.50 +B1M C5B O5M C5O 117.328 1.50 +B1M O5M C5O HO51 109.437 1.50 +B1M O5M C5O HO52 109.437 1.50 +B1M O5M C5O HO53 109.437 1.50 +B1M HO51 C5O HO52 109.501 1.55 +B1M HO51 C5O HO53 109.501 1.55 +B1M HO52 C5O HO53 109.501 1.55 +B1M N24 CO N21 90.04 6.16 +B1M N24 CO N22 180.0 9.67 +B1M N24 CO N23 90.04 6.16 +B1M N21 CO N22 90.04 6.16 +B1M N21 CO N23 180.0 9.67 +B1M N22 CO N23 90.04 6.16 loop_ _chem_comp_tor.comp_id @@ -953,98 +1135,94 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -B1M var_1 O5 P O2 C3R -65.018 20.000 3 -B1M var_2 P O2 C3R C4R -121.482 20.000 3 -B1M var_3 O2 C3R C2R C1R 180.000 20.000 3 -B1M var_4 O2 C3R C4R O6R 180.000 20.000 3 -B1M var_5 C3R C4R C5R O8R 180.000 20.000 3 -B1M var_6 C4R C5R O8R HOR8 180.000 20.000 3 -B1M var_7 C3R C4R O6R C1R 24.500 20.000 3 -B1M var_8 C4R O6R C1R C2R -1.826 20.000 3 -B1M var_9 O6R C1R N1B C2B -23.371 20.000 3 -B1M CONST_1 C1R N1B C8B C7B 180.000 0.000 0 -B1M CONST_2 C1R N1B C2B N3B 180.000 0.000 0 -B1M CONST_3 N1B C2B N3B C9B 0.000 0.000 0 -B1M CONST_4 C2B N3B C9B C4B 180.000 0.000 0 -B1M CONST_5 N3B C9B C4B C5B 180.000 0.000 0 -B1M CONST_6 C9B C4B C5B C6B 0.000 0.000 0 -B1M var_10 C4B C5B O5M C5O 179.748 20.000 3 -B1M var_11 C5B O5M C5O HO51 60.035 20.000 3 -B1M CONST_7 C4B C5B C6B C7B 0.000 0.000 0 -B1M CONST_8 C5B C6B C7B C8B 0.000 0.000 0 -B1M CONST_9 C6B C7B C8B N1B 180.000 0.000 0 -B1M CONST_10 C7B C8B C9B N3B 180.000 0.000 0 -B1M var_12 O6R C1R C2R O7R 180.000 20.000 3 -B1M var_13 C1R C2R O7R HOR7 67.182 20.000 3 -B1M var_14 O5 P O3 C2P 65.031 20.000 3 -B1M var_15 P O3 C2P C1P 119.986 20.000 3 -B1M var_16 O3 C2P C3P H3P1 180.000 20.000 3 -B1M var_17 O3 C2P C1P N59 180.000 20.000 3 -B1M var_18 C2P C1P N59 C57 0.000 20.000 3 -B1M var_19 C1P N59 C57 C56 180.000 20.000 2 -B1M var_20 N59 C57 C56 C55 180.000 20.000 3 -B1M var_21 C57 C56 C55 C17 180.000 20.000 3 -B1M var_22 C56 C55 C17 C16 -171.144 20.000 3 -B1M var_23 C55 C17 C54 H541 49.629 20.000 3 -B1M var_24 C55 C17 C18 C19 -133.098 20.000 3 -B1M var_25 C17 C18 C60 C61 180.000 20.000 3 -B1M var_26 C18 C60 C61 O63 180.000 20.000 3 -B1M CONST_11 C60 C61 N62 H621 180.000 0.000 0 -B1M var_27 C17 C18 C19 N24 180.000 20.000 3 -B1M var_28 C18 C19 C1 C20 -73.542 20.000 3 -B1M var_29 C19 C1 C2 C3 137.969 20.000 3 -B1M var_30 C19 C1 C20 H201 -58.112 20.000 3 -B1M var_31 C18 C19 N24 CO -175.859 20.000 3 -B1M var_32 C19 N24 C16 C17 -30.265 20.000 3 -B1M var_33 C19 N24 CO N21 3.224 20.000 3 -B1M var_34 N24 CO N21 C4 128.276 20.000 3 -B1M var_35 N24 CO N22 C9 107.536 20.000 3 -B1M var_36 N24 CO N23 C14 3.691 20.000 3 -B1M var_37 C55 C17 C16 C15 -22.914 20.000 3 -B1M var_38 C17 C16 C15 C14 172.313 20.000 3 -B1M var_39 C16 C15 C53 H531 65.204 20.000 3 -B1M var_40 C16 C15 C14 C13 -172.776 20.000 3 -B1M var_41 C15 C14 N23 CO -16.443 20.000 3 -B1M var_42 C14 N23 C11 C12 42.851 20.000 3 -B1M var_43 C15 C14 C13 C12 180.000 20.000 3 -B1M var_44 C14 C13 C48 C49 180.000 20.000 3 -B1M var_45 C13 C48 C49 C50 180.000 20.000 3 -B1M var_46 C48 C49 C50 O51 180.000 20.000 3 -B1M CONST_12 C49 C50 N52 H521 180.000 0.000 0 -B1M var_47 C14 C13 C12 C11 12.256 20.000 3 -B1M var_48 C13 C12 C46 H461 172.722 20.000 3 -B1M var_49 C13 C12 C47 H471 -52.765 20.000 3 -B1M var_50 C13 C12 C11 C10 141.379 20.000 3 -B1M var_51 C12 C11 C10 C9 177.098 20.000 3 -B1M var_52 C11 C10 C9 C8 168.566 20.000 3 -B1M var_53 C10 C9 N22 CO 14.971 20.000 3 -B1M var_54 C9 N22 C6 C7 -25.632 20.000 3 -B1M var_55 C10 C9 C8 C7 180.000 20.000 3 -B1M var_56 C9 C8 C41 C42 180.000 20.000 3 -B1M var_57 C8 C41 C42 C43 180.000 20.000 3 -B1M var_58 C41 C42 C43 O44 180.000 20.000 3 -B1M CONST_13 C42 C43 N45 H451 180.000 0.000 0 -B1M var_59 C9 C8 C7 C6 10.666 20.000 3 -B1M var_60 C8 C7 C36 H361 -178.889 20.000 3 -B1M var_61 C8 C7 C37 C38 -54.682 20.000 3 -B1M var_62 C7 C37 C38 O39 180.000 20.000 3 -B1M CONST_14 C37 C38 N40 H401 180.000 0.000 0 -B1M var_63 C8 C7 C6 C5 -167.393 20.000 3 -B1M var_64 C7 C6 C5 C4 -174.336 20.000 3 -B1M var_65 C6 C5 C35 H351 84.739 20.000 3 -B1M var_66 C6 C5 C4 C3 158.147 20.000 3 -B1M var_67 C5 C4 N21 CO 2.075 20.000 3 -B1M var_68 C4 N21 C1 C19 -122.588 20.000 3 -B1M var_69 C5 C4 C3 C2 180.000 20.000 3 -B1M var_70 C4 C3 C30 C31 180.000 20.000 3 -B1M var_71 C3 C30 C31 C32 180.000 20.000 3 -B1M var_72 C30 C31 C32 O34 180.000 20.000 3 -B1M CONST_15 C31 C32 N33 H331 180.000 0.000 0 -B1M var_73 C4 C3 C2 C26 84.476 20.000 3 -B1M var_74 C3 C2 C25 H251 178.513 20.000 3 -B1M var_75 C3 C2 C26 C27 64.515 20.000 3 -B1M var_76 C2 C26 C27 N29 180.000 20.000 3 -B1M CONST_16 C26 C27 N29 H291 180.000 0.000 0 +B1M sp2_sp2_1 C5 C4 N21 C1 180.000 5.0 1 +B1M sp2_sp3_1 C4 N21 C1 C20 120.000 20.0 6 +B1M sp3_sp3_1 C2 C3 C30 C31 180.000 10.0 3 +B1M sp2_sp3_2 C5 C4 C3 C30 -60.000 20.0 6 +B1M sp3_sp3_2 C3 C30 C31 C32 180.000 10.0 3 +B1M sp2_sp3_3 O34 C32 C31 C30 120.000 20.0 6 +B1M sp2_sp2_2 C31 C32 N33 H331 180.000 5.0 2 +B1M sp2_sp2_3 N21 C4 C5 C35 180.000 5.0 2 +B1M sp2_sp3_4 C4 C5 C35 H351 0.000 20.0 6 +B1M sp2_sp2_4 C35 C5 C6 N22 0.000 5.0 2 +B1M sp2_sp2_5 C5 C6 N22 C9 180.000 5.0 1 +B1M sp2_sp2_6 C10 C9 N22 C6 180.000 5.0 1 +B1M sp2_sp3_5 C5 C6 C7 C36 -60.000 20.0 6 +B1M sp3_sp3_3 H361 C36 C7 C37 -60.000 10.0 3 +B1M sp3_sp3_4 C38 C37 C7 C36 -60.000 10.0 3 +B1M sp3_sp3_5 C36 C7 C8 C41 60.000 10.0 3 +B1M sp2_sp3_6 O39 C38 C37 C7 120.000 20.0 6 +B1M sp2_sp2_7 C37 C38 N40 H401 180.000 5.0 2 +B1M sp3_sp3_6 C42 C41 C8 C7 180.000 10.0 3 +B1M sp2_sp3_7 C10 C9 C8 C41 -60.000 20.0 6 +B1M sp3_sp3_7 C8 C41 C42 C43 180.000 10.0 3 +B1M sp2_sp2_8 C10 C11 N23 C14 180.000 5.0 1 +B1M sp2_sp2_9 C15 C14 N23 C11 180.000 5.0 1 +B1M sp2_sp3_8 O44 C43 C42 C41 120.000 20.0 6 +B1M sp2_sp2_10 C42 C43 N45 H451 180.000 5.0 2 +B1M sp2_sp2_11 C11 C10 C9 N22 0.000 5.0 2 +B1M sp2_sp2_12 C9 C10 C11 N23 0.000 5.0 2 +B1M sp2_sp3_9 C10 C11 C12 C46 60.000 20.0 6 +B1M sp3_sp3_8 C47 C12 C46 H461 -60.000 10.0 3 +B1M sp3_sp3_9 C46 C12 C47 H471 -60.000 10.0 3 +B1M sp3_sp3_10 C46 C12 C13 C48 60.000 10.0 3 +B1M sp2_sp2_13 C15 C16 N24 C19 180.000 5.0 1 +B1M sp2_sp2_14 C1 C19 N24 C16 180.000 5.0 1 +B1M sp3_sp3_11 C12 C13 C48 C49 180.000 10.0 3 +B1M sp2_sp3_10 C15 C14 C13 C48 -60.000 20.0 6 +B1M sp3_sp3_12 C13 C48 C49 C50 180.000 10.0 3 +B1M sp2_sp3_11 O51 C50 C49 C48 120.000 20.0 6 +B1M sp2_sp2_15 C49 C50 N52 H521 180.000 5.0 2 +B1M sp2_sp2_16 N23 C14 C15 C53 180.000 5.0 2 +B1M sp2_sp3_12 C14 C15 C53 H531 0.000 20.0 6 +B1M sp2_sp2_17 C53 C15 C16 N24 0.000 5.0 2 +B1M sp2_sp3_13 C15 C16 C17 C54 -60.000 20.0 6 +B1M sp3_sp3_13 N21 C1 C20 H201 180.000 10.0 3 +B1M sp3_sp3_14 C20 C1 C2 C25 -60.000 10.0 3 +B1M sp2_sp3_14 N24 C19 C1 C20 -90.000 20.0 6 +B1M sp3_sp3_15 C55 C17 C54 H541 60.000 10.0 3 +B1M sp3_sp3_16 C54 C17 C55 C56 60.000 10.0 3 +B1M sp3_sp3_17 C54 C17 C18 C60 60.000 10.0 3 +B1M sp3_sp3_18 C17 C55 C56 C57 180.000 10.0 3 +B1M sp2_sp3_15 O58 C57 C56 C55 120.000 20.0 6 +B1M sp2_sp2_18 C56 C57 N59 C1P 180.000 5.0 2 +B1M sp2_sp3_16 C57 N59 C1P C2P 120.000 20.0 6 +B1M sp3_sp3_19 C17 C18 C60 C61 180.000 10.0 3 +B1M sp2_sp3_17 N24 C19 C18 C60 120.000 20.0 6 +B1M sp2_sp3_18 O63 C61 C60 C18 120.000 20.0 6 +B1M sp2_sp2_19 C60 C61 N62 H621 180.000 5.0 2 +B1M sp3_sp3_20 N59 C1P C2P C3P 180.000 10.0 3 +B1M sp3_sp3_21 C1P C2P C3P H3P1 180.000 10.0 3 +B1M sp3_sp3_22 C1P C2P O3 P 180.000 10.0 3 +B1M sp3_sp3_23 C2P O3 P O4 60.000 10.0 3 +B1M sp3_sp3_24 C3R O2 P O3 -60.000 10.0 3 +B1M sp3_sp3_25 C25 C2 C3 C30 60.000 10.0 3 +B1M sp3_sp3_26 C26 C2 C25 H251 60.000 10.0 3 +B1M sp3_sp3_27 C25 C2 C26 C27 60.000 10.0 3 +B1M sp3_sp3_28 C2R C3R O2 P 180.000 10.0 3 +B1M sp3_sp3_29 O7R C2R C3R O2 60.000 10.0 3 +B1M sp3_sp3_30 O2 C3R C4R C5R 180.000 10.0 3 +B1M sp3_sp3_31 C3R C2R O7R HOR7 180.000 10.0 3 +B1M sp3_sp3_32 O6R C1R C2R O7R 60.000 10.0 3 +B1M sp3_sp3_33 C2R C1R O6R C4R 60.000 10.0 3 +B1M sp2_sp3_19 C8B N1B C1R C2R 150.000 20.0 6 +B1M sp3_sp3_34 C5R C4R O6R C1R 180.000 10.0 3 +B1M sp3_sp3_35 C3R C4R C5R O8R 180.000 10.0 3 +B1M sp3_sp3_36 C4R C5R O8R HOR8 180.000 10.0 3 +B1M const_0 C9B C8B N1B C1R 180.000 0.0 1 +B1M const_1 N3B C2B N1B C1R 180.000 0.0 1 +B1M const_2 N1B C8B C9B N3B 0.000 0.0 1 +B1M const_3 C6B C7B C8B N1B 180.000 0.0 1 +B1M const_4 N1B C2B N3B C9B 0.000 0.0 1 +B1M const_5 C8B C9B N3B C2B 0.000 0.0 1 +B1M const_6 C5B C4B C9B C8B 0.000 0.0 1 +B1M const_7 C9B C4B C5B O5M 180.000 0.0 1 +B1M const_8 O5M C5B C6B C7B 180.000 0.0 1 +B1M sp2_sp2_20 C4B C5B O5M C5O 180.000 5.0 2 +B1M const_9 C5B C6B C7B C8B 0.000 0.0 1 +B1M sp2_sp3_20 HO51 C5O O5M C5B -60.000 20.0 3 +B1M sp2_sp3_21 O28 C27 C26 C2 120.000 20.0 6 +B1M sp2_sp2_21 C26 C27 N29 H291 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -1054,153 +1232,210 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -B1M chir_01 N21 CO C1 C4 negativ -B1M chir_02 N22 CO C6 C9 positiv -B1M chir_03 N23 CO C11 C14 negativ -B1M chir_04 N24 CO C16 C19 positiv -B1M chir_05 C1 N21 C20 C2 positiv -B1M chir_06 C2 C1 C25 C26 negativ -B1M chir_07 C3 C2 C30 C4 positiv -B1M chir_08 C7 C6 C36 C37 negativ -B1M chir_09 C8 C7 C41 C9 positiv -B1M chir_10 C12 C11 C46 C47 negativ -B1M chir_11 C13 C12 C48 C14 positiv -B1M chir_12 C17 C16 C54 C55 positiv -B1M chir_13 C18 C17 C60 C19 negativ -B1M chir_14 C2P C1P C3P O3 negativ -B1M chir_15 C3R O2 C2R C4R negativ -B1M chir_16 C2R C3R O7R C1R negativ -B1M chir_17 C1R C2R O6R N1B positiv -B1M chir_18 C4R C3R O6R C5R positiv +B1M chir_1 C1 N21 C19 C2 negative +B1M chir_2 C2 C1 C3 C26 positive +B1M chir_3 C3 C4 C2 C30 positive +B1M chir_4 C7 C6 C8 C37 positive +B1M chir_5 C8 C9 C7 C41 positive +B1M chir_6 C12 C11 C13 C46 both +B1M chir_7 C13 C14 C12 C48 positive +B1M chir_8 C17 C16 C18 C55 negative +B1M chir_9 C18 C19 C17 C60 negative +B1M chir_10 C2P O3 C1P C3P negative +B1M chir_11 P O2 O3 O5 both +B1M chir_12 C3R O2 C4R C2R positive +B1M chir_13 C2R O7R C1R C3R negative +B1M chir_14 C1R O6R N1B C2R positive +B1M chir_15 C4R O6R C3R C5R negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -B1M plan-1 C27 0.020 -B1M plan-1 C26 0.020 -B1M plan-1 O28 0.020 -B1M plan-1 N29 0.020 -B1M plan-1 H292 0.020 -B1M plan-1 H291 0.020 -B1M plan-2 N29 0.020 -B1M plan-2 C27 0.020 -B1M plan-2 H291 0.020 -B1M plan-2 H292 0.020 -B1M plan-3 C32 0.020 -B1M plan-3 C31 0.020 -B1M plan-3 O34 0.020 -B1M plan-3 N33 0.020 -B1M plan-3 H332 0.020 -B1M plan-3 H331 0.020 -B1M plan-4 N33 0.020 -B1M plan-4 C32 0.020 -B1M plan-4 H331 0.020 -B1M plan-4 H332 0.020 -B1M plan-5 C4 0.020 -B1M plan-5 N21 0.020 -B1M plan-5 C3 0.020 -B1M plan-5 C5 0.020 -B1M plan-6 C5 0.020 -B1M plan-6 C4 0.020 -B1M plan-6 C35 0.020 -B1M plan-6 C6 0.020 -B1M plan-7 C6 0.020 -B1M plan-7 N22 0.020 -B1M plan-7 C5 0.020 -B1M plan-7 C7 0.020 -B1M plan-8 C38 0.020 -B1M plan-8 C37 0.020 -B1M plan-8 O39 0.020 -B1M plan-8 N40 0.020 -B1M plan-8 H402 0.020 -B1M plan-8 H401 0.020 -B1M plan-9 N40 0.020 -B1M plan-9 C38 0.020 -B1M plan-9 H401 0.020 -B1M plan-9 H402 0.020 -B1M plan-10 C43 0.020 -B1M plan-10 C42 0.020 -B1M plan-10 O44 0.020 -B1M plan-10 N45 0.020 -B1M plan-10 H452 0.020 -B1M plan-10 H451 0.020 -B1M plan-11 N45 0.020 -B1M plan-11 C43 0.020 -B1M plan-11 H451 0.020 -B1M plan-11 H452 0.020 -B1M plan-12 C9 0.020 -B1M plan-12 N22 0.020 -B1M plan-12 C8 0.020 -B1M plan-12 C10 0.020 -B1M plan-12 H10 0.020 -B1M plan-13 C10 0.020 -B1M plan-13 C9 0.020 -B1M plan-13 C11 0.020 -B1M plan-13 H10 0.020 -B1M plan-14 C11 0.020 -B1M plan-14 N23 0.020 -B1M plan-14 C10 0.020 -B1M plan-14 C12 0.020 -B1M plan-14 H10 0.020 -B1M plan-15 C50 0.020 -B1M plan-15 C49 0.020 -B1M plan-15 O51 0.020 -B1M plan-15 N52 0.020 -B1M plan-15 H522 0.020 -B1M plan-15 H521 0.020 -B1M plan-16 N52 0.020 -B1M plan-16 C50 0.020 -B1M plan-16 H521 0.020 -B1M plan-16 H522 0.020 -B1M plan-17 C14 0.020 -B1M plan-17 N23 0.020 -B1M plan-17 C13 0.020 -B1M plan-17 C15 0.020 -B1M plan-18 C15 0.020 -B1M plan-18 C14 0.020 -B1M plan-18 C53 0.020 -B1M plan-18 C16 0.020 -B1M plan-19 C16 0.020 -B1M plan-19 N24 0.020 -B1M plan-19 C15 0.020 -B1M plan-19 C17 0.020 -B1M plan-20 C57 0.020 -B1M plan-20 C56 0.020 -B1M plan-20 O58 0.020 -B1M plan-20 N59 0.020 -B1M plan-20 H59 0.020 -B1M plan-21 N59 0.020 -B1M plan-21 C57 0.020 -B1M plan-21 C1P 0.020 -B1M plan-21 H59 0.020 -B1M plan-22 C61 0.020 -B1M plan-22 C60 0.020 -B1M plan-22 O63 0.020 -B1M plan-22 N62 0.020 -B1M plan-22 H622 0.020 -B1M plan-22 H621 0.020 -B1M plan-23 N62 0.020 -B1M plan-23 C61 0.020 -B1M plan-23 H621 0.020 -B1M plan-23 H622 0.020 -B1M plan-24 C19 0.020 -B1M plan-24 N24 0.020 -B1M plan-24 C1 0.020 -B1M plan-24 C18 0.020 -B1M plan-25 N1B 0.020 -B1M plan-25 C1R 0.020 -B1M plan-25 C8B 0.020 -B1M plan-25 C2B 0.020 -B1M plan-25 N3B 0.020 -B1M plan-25 C9B 0.020 -B1M plan-25 C7B 0.020 -B1M plan-25 C4B 0.020 -B1M plan-25 C5B 0.020 -B1M plan-25 C6B 0.020 -B1M plan-25 H2B 0.020 -B1M plan-25 H4B 0.020 -B1M plan-25 O5M 0.020 -B1M plan-25 H6B 0.020 -B1M plan-25 H7B 0.020 +B1M plan-27 CO 0.060 +B1M plan-27 N21 0.060 +B1M plan-27 C1 0.060 +B1M plan-27 C4 0.060 +B1M plan-28 CO 0.060 +B1M plan-28 N22 0.060 +B1M plan-28 C6 0.060 +B1M plan-28 C9 0.060 +B1M plan-29 CO 0.060 +B1M plan-29 N23 0.060 +B1M plan-29 C11 0.060 +B1M plan-29 C14 0.060 +B1M plan-30 CO 0.060 +B1M plan-30 N24 0.060 +B1M plan-30 C16 0.060 +B1M plan-30 C19 0.060 +B1M plan-1 C1R 0.020 +B1M plan-1 C2B 0.020 +B1M plan-1 C4B 0.020 +B1M plan-1 C7B 0.020 +B1M plan-1 C8B 0.020 +B1M plan-1 C9B 0.020 +B1M plan-1 H2B 0.020 +B1M plan-1 N1B 0.020 +B1M plan-1 N3B 0.020 +B1M plan-2 C4B 0.020 +B1M plan-2 C5B 0.020 +B1M plan-2 C6B 0.020 +B1M plan-2 C7B 0.020 +B1M plan-2 C8B 0.020 +B1M plan-2 C9B 0.020 +B1M plan-2 H4B 0.020 +B1M plan-2 H6B 0.020 +B1M plan-2 H7B 0.020 +B1M plan-2 N1B 0.020 +B1M plan-2 N3B 0.020 +B1M plan-2 O5M 0.020 +B1M plan-3 C26 0.020 +B1M plan-3 C27 0.020 +B1M plan-3 N29 0.020 +B1M plan-3 O28 0.020 +B1M plan-4 C27 0.020 +B1M plan-4 H291 0.020 +B1M plan-4 H292 0.020 +B1M plan-4 N29 0.020 +B1M plan-5 C31 0.020 +B1M plan-5 C32 0.020 +B1M plan-5 N33 0.020 +B1M plan-5 O34 0.020 +B1M plan-6 C32 0.020 +B1M plan-6 H331 0.020 +B1M plan-6 H332 0.020 +B1M plan-6 N33 0.020 +B1M plan-7 C3 0.020 +B1M plan-7 C4 0.020 +B1M plan-7 C5 0.020 +B1M plan-7 N21 0.020 +B1M plan-8 C35 0.020 +B1M plan-8 C4 0.020 +B1M plan-8 C5 0.020 +B1M plan-8 C6 0.020 +B1M plan-9 C5 0.020 +B1M plan-9 C6 0.020 +B1M plan-9 C7 0.020 +B1M plan-9 N22 0.020 +B1M plan-10 C37 0.020 +B1M plan-10 C38 0.020 +B1M plan-10 N40 0.020 +B1M plan-10 O39 0.020 +B1M plan-11 C38 0.020 +B1M plan-11 H401 0.020 +B1M plan-11 H402 0.020 +B1M plan-11 N40 0.020 +B1M plan-12 C42 0.020 +B1M plan-12 C43 0.020 +B1M plan-12 N45 0.020 +B1M plan-12 O44 0.020 +B1M plan-13 C43 0.020 +B1M plan-13 H451 0.020 +B1M plan-13 H452 0.020 +B1M plan-13 N45 0.020 +B1M plan-14 C10 0.020 +B1M plan-14 C8 0.020 +B1M plan-14 C9 0.020 +B1M plan-14 N22 0.020 +B1M plan-15 C10 0.020 +B1M plan-15 C11 0.020 +B1M plan-15 C9 0.020 +B1M plan-15 H10 0.020 +B1M plan-16 C10 0.020 +B1M plan-16 C11 0.020 +B1M plan-16 C12 0.020 +B1M plan-16 N23 0.020 +B1M plan-17 C49 0.020 +B1M plan-17 C50 0.020 +B1M plan-17 N52 0.020 +B1M plan-17 O51 0.020 +B1M plan-18 C50 0.020 +B1M plan-18 H521 0.020 +B1M plan-18 H522 0.020 +B1M plan-18 N52 0.020 +B1M plan-19 C13 0.020 +B1M plan-19 C14 0.020 +B1M plan-19 C15 0.020 +B1M plan-19 N23 0.020 +B1M plan-20 C14 0.020 +B1M plan-20 C15 0.020 +B1M plan-20 C16 0.020 +B1M plan-20 C53 0.020 +B1M plan-21 C15 0.020 +B1M plan-21 C16 0.020 +B1M plan-21 C17 0.020 +B1M plan-21 N24 0.020 +B1M plan-22 C56 0.020 +B1M plan-22 C57 0.020 +B1M plan-22 N59 0.020 +B1M plan-22 O58 0.020 +B1M plan-23 C1P 0.020 +B1M plan-23 C57 0.020 +B1M plan-23 H59 0.020 +B1M plan-23 N59 0.020 +B1M plan-24 C60 0.020 +B1M plan-24 C61 0.020 +B1M plan-24 N62 0.020 +B1M plan-24 O63 0.020 +B1M plan-25 C61 0.020 +B1M plan-25 H621 0.020 +B1M plan-25 H622 0.020 +B1M plan-25 N62 0.020 +B1M plan-26 C1 0.020 +B1M plan-26 C18 0.020 +B1M plan-26 C19 0.020 +B1M plan-26 N24 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +B1M ring-1 N21 NO +B1M ring-1 C1 NO +B1M ring-1 C2 NO +B1M ring-1 C3 NO +B1M ring-1 C4 NO +B1M ring-2 N22 NO +B1M ring-2 C6 NO +B1M ring-2 C7 NO +B1M ring-2 C8 NO +B1M ring-2 C9 NO +B1M ring-3 N23 NO +B1M ring-3 C11 NO +B1M ring-3 C12 NO +B1M ring-3 C13 NO +B1M ring-3 C14 NO +B1M ring-4 N24 NO +B1M ring-4 C16 NO +B1M ring-4 C17 NO +B1M ring-4 C18 NO +B1M ring-4 C19 NO +B1M ring-5 C3R NO +B1M ring-5 C2R NO +B1M ring-5 C1R NO +B1M ring-5 O6R NO +B1M ring-5 C4R NO +B1M ring-6 N1B YES +B1M ring-6 C8B YES +B1M ring-6 C2B YES +B1M ring-6 N3B YES +B1M ring-6 C9B YES +B1M ring-7 C8B YES +B1M ring-7 C9B YES +B1M ring-7 C4B YES +B1M ring-7 C5B YES +B1M ring-7 C6B YES +B1M ring-7 C7B YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +B1M acedrg 311 'dictionary generator' +B1M 'acedrg_database' 12 'data source' +B1M rdkit 2019.09.1 'Chemoinformatics tool' +B1M servalcat 0.4.93 'optimization tool' +B1M metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/B1R.cif b/b/B1R.cif new file mode 100644 index 000000000..be2d42911 --- /dev/null +++ b/b/B1R.cif @@ -0,0 +1,469 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +B1R B1R . NON-POLYMER 49 25 . + +data_comp_B1R +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +B1R RU1 RU1 RU RU 2.00 45.281 24.095 2.081 +B1R N1 N1 N NH1 0 40.450 30.515 9.461 +B1R S1 S1 S S2 0 41.844 30.825 6.469 +B1R C2 C2 C CH1 0 42.463 29.179 6.940 +B1R N2 N2 N NH1 0 42.421 29.592 9.474 +B1R C3 C3 C CR5 0 41.638 30.495 10.092 +B1R O3 O3 O O 0 41.951 31.181 11.077 +B1R C4 C4 C CH1 0 41.788 28.947 8.343 +B1R C5 C5 C CH1 0 40.390 29.622 8.324 +B1R C6 C6 C CH2 0 40.201 30.360 6.999 +B1R C7 C7 C CH2 0 43.993 29.078 6.808 +B1R C8 C8 C CH2 0 44.579 27.690 6.504 +B1R C9 C9 C CH2 0 44.905 27.371 5.023 +B1R C10 C10 C CH2 0 46.383 27.218 4.620 +B1R C11 C11 C C 0 46.809 25.786 4.384 +B1R O12 O12 O O 0 47.084 25.127 5.375 +B1R C14 C14 C CR15 0 47.298 23.621 1.430 +B1R C15 C15 C CR15 0 46.880 24.806 0.796 +B1R C16 C16 C CR15 0 46.642 25.764 1.797 +B1R C17 C17 C CR5 -1 46.907 25.180 3.044 +B1R C18 C18 C CR15 0 47.313 23.861 2.815 +B1R C19 C19 C CR15 0 43.452 24.068 3.257 +B1R C20 C20 C CR15 0 43.865 22.737 3.018 +B1R C21 C21 C CR15 0 43.854 22.520 1.621 +B1R C22 C22 C CR15 -1 43.434 23.717 0.996 +B1R C23 C23 C CR15 0 43.186 24.674 2.007 +B1R H1 H1 H H 0 39.799 31.017 9.722 +B1R H2 H2 H H 0 42.063 28.518 6.304 +B1R H3 H3 H H 0 43.221 29.422 9.751 +B1R H4 H4 H H 0 41.698 27.981 8.521 +B1R H5 H5 H H 0 39.677 28.952 8.454 +B1R H6 H6 H H 0 39.772 29.770 6.330 +B1R H7 H7 H H 0 39.635 31.162 7.125 +B1R H8 H8 H H 0 44.397 29.396 7.642 +B1R H9 H9 H H 0 44.279 29.698 6.104 +B1R H10 H10 H H 0 43.953 27.004 6.828 +B1R H11 H11 H H 0 45.397 27.580 7.037 +B1R H12 H12 H H 0 44.512 28.070 4.455 +B1R H13 H13 H H 0 44.439 26.537 4.794 +B1R H14 H14 H H 0 46.952 27.604 5.319 +B1R H15 H15 H H 0 46.537 27.735 3.803 +B1R H114 H114 H H 0 47.525 22.813 1.004 +B1R H115 H115 H H 0 46.777 24.934 -0.131 +B1R H16 H16 H H 0 46.352 26.650 1.653 +B1R H18 H18 H H 0 47.554 23.242 3.484 +B1R H19 H19 H H 0 43.368 24.478 4.100 +B1R H20 H20 H H 0 44.104 22.105 3.673 +B1R H21 H21 H H 0 44.085 21.720 1.183 +B1R H22 H22 H H 0 43.338 23.854 0.070 +B1R H23 H23 H H 0 42.895 25.558 1.873 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +B1R N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +B1R S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +B1R C2 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +B1R N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +B1R C3 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +B1R O3 O(C[5]N[5]2) +B1R C4 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +B1R C5 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +B1R C6 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +B1R C7 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +B1R C8 C(CC[5]HH)(CCHH)(H)2 +B1R C9 C(CCHH)2(H)2 +B1R C10 C(CC[5a]O)(CCHH)(H)2 +B1R C11 C(C[5a]C[5a]2)(CCHH)(O) +B1R O12 O(CC[5a]C) +B1R C14 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +B1R C15 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +B1R C16 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +B1R C17 C[5a](C[5a]C[5a]H)2(CCO){2|H<1>} +B1R C18 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +B1R C19 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +B1R C20 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +B1R C21 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +B1R C22 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +B1R C23 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +B1R H1 H(N[5]C[5,5]C[5]) +B1R H2 H(C[5]C[5,5]S[5]C) +B1R H3 H(N[5]C[5,5]C[5]) +B1R H4 H(C[5,5]C[5,5]C[5]N[5]) +B1R H5 H(C[5,5]C[5,5]C[5]N[5]) +B1R H6 H(C[5]C[5,5]S[5]H) +B1R H7 H(C[5]C[5,5]S[5]H) +B1R H8 H(CC[5]CH) +B1R H9 H(CC[5]CH) +B1R H10 H(CCCH) +B1R H11 H(CCCH) +B1R H12 H(CCCH) +B1R H13 H(CCCH) +B1R H14 H(CCCH) +B1R H15 H(CCCH) +B1R H114 H(C[5a]C[5a]2) +B1R H115 H(C[5a]C[5a]2) +B1R H16 H(C[5a]C[5a]2) +B1R H18 H(C[5a]C[5a]2) +B1R H19 H(C[5a]C[5a]2) +B1R H20 H(C[5a]C[5a]2) +B1R H21 H(C[5a]C[5a]2) +B1R H22 H(C[5a]C[5a]2) +B1R H23 H(C[5a]C[5a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +B1R RU1 C14 SINGLE n 2.18 0.03 2.18 0.03 +B1R RU1 C15 SINGLE n 2.18 0.03 2.18 0.03 +B1R RU1 C16 SINGLE n 2.18 0.03 2.18 0.03 +B1R RU1 C17 SINGLE n 2.18 0.03 2.18 0.03 +B1R RU1 C18 SINGLE n 2.18 0.03 2.18 0.03 +B1R RU1 C19 SINGLE n 2.18 0.03 2.18 0.03 +B1R RU1 C20 SINGLE n 2.18 0.03 2.18 0.03 +B1R RU1 C21 SINGLE n 2.18 0.03 2.18 0.03 +B1R RU1 C22 SINGLE n 2.18 0.03 2.18 0.03 +B1R RU1 C23 SINGLE n 2.18 0.03 2.18 0.03 +B1R N1 C3 SINGLE n 1.346 0.0100 1.346 0.0100 +B1R N1 C5 SINGLE n 1.447 0.0100 1.447 0.0100 +B1R S1 C2 SINGLE n 1.818 0.0148 1.818 0.0148 +B1R S1 C6 SINGLE n 1.787 0.0200 1.787 0.0200 +B1R C2 C4 SINGLE n 1.556 0.0200 1.556 0.0200 +B1R C2 C7 SINGLE n 1.519 0.0178 1.519 0.0178 +B1R N2 C3 SINGLE n 1.346 0.0100 1.346 0.0100 +B1R N2 C4 SINGLE n 1.446 0.0100 1.446 0.0100 +B1R C3 O3 DOUBLE n 1.240 0.0100 1.240 0.0100 +B1R C4 C5 SINGLE n 1.547 0.0194 1.547 0.0194 +B1R C5 C6 SINGLE n 1.529 0.0100 1.529 0.0100 +B1R C7 C8 SINGLE n 1.530 0.0100 1.530 0.0100 +B1R C8 C9 SINGLE n 1.521 0.0200 1.521 0.0200 +B1R C9 C10 SINGLE n 1.529 0.0148 1.529 0.0148 +B1R C10 C11 SINGLE n 1.509 0.0100 1.509 0.0100 +B1R C11 O12 DOUBLE n 1.220 0.0100 1.220 0.0100 +B1R C11 C17 SINGLE n 1.469 0.0100 1.469 0.0100 +B1R C14 C15 SINGLE y 1.411 0.0182 1.411 0.0182 +B1R C14 C18 DOUBLE y 1.404 0.0200 1.404 0.0200 +B1R C15 C16 DOUBLE y 1.404 0.0200 1.404 0.0200 +B1R C16 C17 SINGLE y 1.390 0.0153 1.390 0.0153 +B1R C17 C18 SINGLE y 1.390 0.0153 1.390 0.0153 +B1R C19 C20 SINGLE y 1.411 0.0182 1.411 0.0182 +B1R C19 C23 DOUBLE y 1.411 0.0182 1.411 0.0182 +B1R C20 C21 DOUBLE y 1.411 0.0182 1.411 0.0182 +B1R C21 C22 SINGLE y 1.411 0.0182 1.411 0.0182 +B1R C22 C23 SINGLE y 1.411 0.0182 1.411 0.0182 +B1R N1 H1 SINGLE n 1.013 0.0120 0.863 0.0172 +B1R C2 H2 SINGLE n 1.092 0.0100 1.000 0.0100 +B1R N2 H3 SINGLE n 1.013 0.0120 0.863 0.0172 +B1R C4 H4 SINGLE n 1.092 0.0100 0.987 0.0184 +B1R C5 H5 SINGLE n 1.092 0.0100 0.987 0.0184 +B1R C6 H6 SINGLE n 1.092 0.0100 0.990 0.0100 +B1R C6 H7 SINGLE n 1.092 0.0100 0.990 0.0100 +B1R C7 H8 SINGLE n 1.092 0.0100 0.980 0.0163 +B1R C7 H9 SINGLE n 1.092 0.0100 0.980 0.0163 +B1R C8 H10 SINGLE n 1.092 0.0100 0.982 0.0163 +B1R C8 H11 SINGLE n 1.092 0.0100 0.982 0.0163 +B1R C9 H12 SINGLE n 1.092 0.0100 0.982 0.0161 +B1R C9 H13 SINGLE n 1.092 0.0100 0.982 0.0161 +B1R C10 H14 SINGLE n 1.092 0.0100 0.980 0.0200 +B1R C10 H15 SINGLE n 1.092 0.0100 0.980 0.0200 +B1R C14 H114 SINGLE n 1.085 0.0150 0.941 0.0156 +B1R C15 H115 SINGLE n 1.085 0.0150 0.941 0.0156 +B1R C16 H16 SINGLE n 1.085 0.0150 0.943 0.0157 +B1R C18 H18 SINGLE n 1.085 0.0150 0.943 0.0157 +B1R C19 H19 SINGLE n 1.085 0.0150 0.941 0.0156 +B1R C20 H20 SINGLE n 1.085 0.0150 0.941 0.0156 +B1R C21 H21 SINGLE n 1.085 0.0150 0.941 0.0156 +B1R C22 H22 SINGLE n 1.085 0.0150 0.941 0.0156 +B1R C23 H23 SINGLE n 1.085 0.0150 0.941 0.0156 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +B1R C3 N1 C5 113.758 1.58 +B1R C3 N1 H1 121.984 3.00 +B1R C5 N1 H1 124.258 3.00 +B1R C2 S1 C6 89.912 3.00 +B1R S1 C2 C4 104.439 3.00 +B1R S1 C2 C7 112.468 3.00 +B1R S1 C2 H2 107.905 1.50 +B1R C4 C2 C7 115.638 3.00 +B1R C4 C2 H2 108.008 1.50 +B1R C7 C2 H2 107.958 1.50 +B1R C3 N2 C4 113.758 1.58 +B1R C3 N2 H3 121.984 3.00 +B1R C4 N2 H3 124.258 3.00 +B1R N1 C3 N2 108.208 1.50 +B1R N1 C3 O3 125.896 1.55 +B1R N2 C3 O3 125.896 1.55 +B1R C2 C4 N2 114.000 3.00 +B1R C2 C4 C5 108.461 1.50 +B1R C2 C4 H4 110.742 1.50 +B1R N2 C4 C5 102.833 1.50 +B1R N2 C4 H4 110.185 1.50 +B1R C5 C4 H4 110.728 1.50 +B1R N1 C5 C4 102.833 1.50 +B1R N1 C5 C6 114.000 3.00 +B1R N1 C5 H5 110.185 1.50 +B1R C4 C5 C6 108.476 3.00 +B1R C4 C5 H5 110.728 1.50 +B1R C6 C5 H5 110.608 1.50 +B1R S1 C6 C5 106.405 3.00 +B1R S1 C6 H6 110.460 1.50 +B1R S1 C6 H7 110.460 1.50 +B1R C5 C6 H6 110.391 1.50 +B1R C5 C6 H7 110.391 1.50 +B1R H6 C6 H7 108.555 1.50 +B1R C2 C7 C8 114.367 3.00 +B1R C2 C7 H8 108.636 1.50 +B1R C2 C7 H9 108.636 1.50 +B1R C8 C7 H8 108.645 1.50 +B1R C8 C7 H9 108.645 1.50 +B1R H8 C7 H9 107.591 1.50 +B1R C7 C8 C9 112.579 3.00 +B1R C7 C8 H10 109.093 1.50 +B1R C7 C8 H11 109.093 1.50 +B1R C9 C8 H10 108.661 1.50 +B1R C9 C8 H11 108.661 1.50 +B1R H10 C8 H11 107.572 1.94 +B1R C8 C9 C10 113.872 3.00 +B1R C8 C9 H12 108.606 1.80 +B1R C8 C9 H13 108.606 1.80 +B1R C10 C9 H12 108.490 1.50 +B1R C10 C9 H13 108.490 1.50 +B1R H12 C9 H13 107.566 1.82 +B1R C9 C10 C11 113.411 1.50 +B1R C9 C10 H14 108.724 1.50 +B1R C9 C10 H15 108.724 1.50 +B1R C11 C10 H14 108.902 1.50 +B1R C11 C10 H15 108.902 1.50 +B1R H14 C10 H15 107.610 1.50 +B1R C10 C11 O12 120.316 3.00 +B1R C10 C11 C17 119.198 3.00 +B1R O12 C11 C17 120.486 1.50 +B1R C15 C14 C18 108.006 1.50 +B1R C15 C14 H114 125.997 2.30 +B1R C18 C14 H114 125.997 2.30 +B1R C14 C15 C16 108.006 1.50 +B1R C14 C15 H115 125.997 2.30 +B1R C16 C15 H115 125.997 2.30 +B1R C15 C16 C17 108.153 1.50 +B1R C15 C16 H16 126.343 2.30 +B1R C17 C16 H16 125.505 3.00 +B1R C11 C17 C16 126.159 3.00 +B1R C11 C17 C18 126.159 3.00 +B1R C16 C17 C18 107.682 2.33 +B1R C14 C18 C17 108.153 1.50 +B1R C14 C18 H18 126.343 2.30 +B1R C17 C18 H18 125.505 3.00 +B1R C20 C19 C23 108.000 1.50 +B1R C20 C19 H19 126.000 2.30 +B1R C23 C19 H19 126.000 2.30 +B1R C19 C20 C21 108.000 1.50 +B1R C19 C20 H20 126.000 2.30 +B1R C21 C20 H20 126.000 2.30 +B1R C20 C21 C22 108.000 1.50 +B1R C20 C21 H21 126.000 2.30 +B1R C22 C21 H21 126.000 2.30 +B1R C21 C22 C23 108.000 1.50 +B1R C21 C22 H22 126.000 2.30 +B1R C23 C22 H22 126.000 2.30 +B1R C19 C23 C22 108.000 1.50 +B1R C19 C23 H23 126.000 2.30 +B1R C22 C23 H23 126.000 2.30 +B1R C19 RU1 C20 38.46 3.6 +B1R C19 RU1 C21 64.37 3.07 +B1R C19 RU1 C22 64.37 3.07 +B1R C19 RU1 C23 38.46 3.6 +B1R C19 RU1 C14 159.59 6.97 +B1R C19 RU1 C15 159.59 6.97 +B1R C19 RU1 C18 126.2 5.73 +B1R C19 RU1 C16 126.2 5.73 +B1R C19 RU1 C17 112.14 3.9 +B1R C20 RU1 C21 38.46 3.6 +B1R C20 RU1 C22 64.37 3.07 +B1R C20 RU1 C23 64.37 3.07 +B1R C20 RU1 C14 126.2 5.73 +B1R C20 RU1 C15 159.59 6.97 +B1R C20 RU1 C18 112.14 3.9 +B1R C20 RU1 C16 159.59 6.97 +B1R C20 RU1 C17 126.2 5.73 +B1R C21 RU1 C22 38.46 3.6 +B1R C21 RU1 C23 64.37 3.07 +B1R C21 RU1 C14 112.14 3.9 +B1R C21 RU1 C15 126.2 5.73 +B1R C21 RU1 C18 126.2 5.73 +B1R C21 RU1 C16 159.59 6.97 +B1R C21 RU1 C17 159.59 6.97 +B1R C22 RU1 C23 38.46 3.6 +B1R C22 RU1 C14 126.2 5.73 +B1R C22 RU1 C15 112.14 3.9 +B1R C22 RU1 C18 159.59 6.97 +B1R C22 RU1 C16 126.2 5.73 +B1R C22 RU1 C17 159.59 6.97 +B1R C23 RU1 C14 159.59 6.97 +B1R C23 RU1 C15 126.2 5.73 +B1R C23 RU1 C18 159.59 6.97 +B1R C23 RU1 C16 112.14 3.9 +B1R C23 RU1 C17 126.2 5.73 +B1R C14 RU1 C15 38.46 3.6 +B1R C14 RU1 C18 38.46 3.6 +B1R C14 RU1 C16 64.37 3.07 +B1R C14 RU1 C17 64.37 3.07 +B1R C15 RU1 C18 64.37 3.07 +B1R C15 RU1 C16 38.46 3.6 +B1R C15 RU1 C17 64.37 3.07 +B1R C18 RU1 C16 64.37 3.07 +B1R C18 RU1 C17 38.46 3.6 +B1R C16 RU1 C17 38.46 3.6 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +B1R sp2_sp2_1 O3 C3 N1 C5 180.000 5.0 1 +B1R sp2_sp3_1 C3 N1 C5 C4 0.000 20.0 6 +B1R sp3_sp3_1 C7 C8 C9 C10 180.000 10.0 3 +B1R sp3_sp3_2 C11 C10 C9 C8 180.000 10.0 3 +B1R sp2_sp3_2 O12 C11 C10 C9 120.000 20.0 6 +B1R sp2_sp2_2 C10 C11 C17 C16 180.000 5.0 2 +B1R const_0 C18 C14 C15 C16 0.000 0.0 1 +B1R const_1 C15 C14 C18 C17 0.000 0.0 1 +B1R const_2 C14 C15 C16 C17 0.000 0.0 1 +B1R const_3 C15 C16 C17 C11 180.000 0.0 1 +B1R const_4 C11 C17 C18 C14 180.000 0.0 1 +B1R sp3_sp3_3 C7 C2 S1 C6 -60.000 10.0 3 +B1R sp3_sp3_4 C5 C6 S1 C2 180.000 10.0 3 +B1R const_5 C23 C19 C20 C21 0.000 0.0 1 +B1R const_6 C20 C19 C23 C22 0.000 0.0 1 +B1R const_7 C19 C20 C21 C22 0.000 0.0 1 +B1R const_8 C20 C21 C22 C23 0.000 0.0 1 +B1R const_9 C21 C22 C23 C19 0.000 0.0 1 +B1R sp3_sp3_5 C7 C2 C4 N2 -60.000 10.0 3 +B1R sp3_sp3_6 S1 C2 C7 C8 180.000 10.0 3 +B1R sp2_sp2_3 O3 C3 N2 C4 180.000 5.0 1 +B1R sp2_sp3_3 C3 N2 C4 C2 120.000 20.0 6 +B1R sp3_sp3_7 C2 C4 C5 N1 180.000 10.0 3 +B1R sp3_sp3_8 N1 C5 C6 S1 180.000 10.0 3 +B1R sp3_sp3_9 C2 C7 C8 C9 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +B1R chir_1 C2 S1 C4 C7 positive +B1R chir_2 C4 N2 C2 C5 positive +B1R chir_3 C5 N1 C6 C4 negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +B1R plan-1 C11 0.020 +B1R plan-1 C14 0.020 +B1R plan-1 C15 0.020 +B1R plan-1 C16 0.020 +B1R plan-1 C17 0.020 +B1R plan-1 C18 0.020 +B1R plan-1 H114 0.020 +B1R plan-1 H115 0.020 +B1R plan-1 H16 0.020 +B1R plan-1 H18 0.020 +B1R plan-2 C19 0.020 +B1R plan-2 C20 0.020 +B1R plan-2 C21 0.020 +B1R plan-2 C22 0.020 +B1R plan-2 C23 0.020 +B1R plan-2 H19 0.020 +B1R plan-2 H20 0.020 +B1R plan-2 H21 0.020 +B1R plan-2 H22 0.020 +B1R plan-2 H23 0.020 +B1R plan-3 C3 0.020 +B1R plan-3 C5 0.020 +B1R plan-3 H1 0.020 +B1R plan-3 N1 0.020 +B1R plan-4 C3 0.020 +B1R plan-4 C4 0.020 +B1R plan-4 H3 0.020 +B1R plan-4 N2 0.020 +B1R plan-5 C3 0.020 +B1R plan-5 N1 0.020 +B1R plan-5 N2 0.020 +B1R plan-5 O3 0.020 +B1R plan-6 C10 0.020 +B1R plan-6 C11 0.020 +B1R plan-6 C17 0.020 +B1R plan-6 O12 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +B1R ring-1 N1 NO +B1R ring-1 N2 NO +B1R ring-1 C3 NO +B1R ring-1 C4 NO +B1R ring-1 C5 NO +B1R ring-2 C14 YES +B1R ring-2 C15 YES +B1R ring-2 C16 YES +B1R ring-2 C17 YES +B1R ring-2 C18 YES +B1R ring-3 S1 NO +B1R ring-3 C2 NO +B1R ring-3 C4 NO +B1R ring-3 C5 NO +B1R ring-3 C6 NO +B1R ring-4 C19 YES +B1R ring-4 C20 YES +B1R ring-4 C21 YES +B1R ring-4 C22 YES +B1R ring-4 C23 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +B1R acedrg 311 'dictionary generator' +B1R 'acedrg_database' 12 'data source' +B1R rdkit 2019.09.1 'Chemoinformatics tool' +B1R servalcat 0.4.93 'optimization tool' +B1R metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/B1Z.cif b/b/B1Z.cif index ca864eae9..c153daaa8 100644 --- a/b/B1Z.cif +++ b/b/B1Z.cif @@ -7,462 +7,675 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -B1Z B1Z 'Adenosylcobalamin ' NON-POLYMER 210 109 . +B1Z B1Z Adenosylcobalamin NON-POLYMER 208 108 . data_comp_B1Z loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B1Z P P P 0 39.886 42.342 52.165 -B1Z CO CO CO 0.000 43.491 45.186 44.257 -B1Z C1 C CT 0.000 45.369 43.427 45.362 -B1Z C2 C CT 0.000 46.759 42.909 44.925 -B1Z C3 C CH2 0.000 47.465 44.232 44.590 -B1Z C4 C CR56 0.000 46.299 45.109 44.215 -B1Z C5 C CR6 0.000 46.381 46.319 43.433 -B1Z C6 C CR56 0.000 45.342 47.190 43.404 -B1Z C7 C CT 0.000 45.347 48.606 42.812 -B1Z C8 C CH2 0.000 44.121 49.177 43.474 -B1Z C9 C CR56 0.000 43.381 47.910 43.749 -B1Z N0A N NH2 0.000 36.386 46.396 37.589 -B1Z C0B C CH3 0.000 47.090 48.856 47.500 -B1Z C10 C CR16 0.000 41.929 47.895 43.763 -B1Z C11 C CR56 0.000 41.208 46.801 43.872 -B1Z C12 C CT 0.000 39.710 46.887 43.799 -B1Z C13 C CH2 0.000 39.339 45.482 44.169 -B1Z C14 C CR56 0.000 40.706 44.798 44.242 -B1Z C15 C CR6 0.000 40.814 43.359 44.352 -B1Z C16 C CR56 0.000 41.973 42.783 44.706 -B1Z C17 C CT 0.000 42.199 41.355 45.185 -B1Z C18 C CH2 0.000 43.574 41.478 45.799 -B1Z C19 C CH2 0.000 44.047 42.764 45.215 -B1Z C1A C CH2 0.000 40.777 43.199 40.612 -B1Z N1A N N 0.000 36.181 45.596 39.776 -B1Z C1B C CH3 0.000 45.715 49.293 50.051 -B1Z N1B N N 0.000 42.224 46.152 48.318 -B1Z C1P C CH2 0.000 38.997 39.175 50.187 -B1Z C1R C CH2 0.000 41.191 46.033 49.364 -B1Z C20 C CH3 0.000 45.316 43.645 46.870 -B1Z N21 N N 0.000 45.196 44.626 44.572 -B1Z N22 N N 0.000 44.089 46.874 43.823 -B1Z N23 N N 0.000 41.703 45.585 44.089 -B1Z N24 N N 0.000 43.122 43.459 44.730 -B1Z C25 C CH3 0.000 47.418 42.148 46.061 -B1Z C26 C CH2 0.000 46.791 42.017 43.691 -B1Z C27 C C 0.000 48.105 42.182 42.954 -B1Z O28 O O 0.000 48.087 42.722 41.866 -B1Z N29 N NH2 0.000 49.240 41.752 43.512 -B1Z C2A C CH2 0.000 41.713 42.256 39.872 -B1Z C2B C CR15 0.000 42.185 45.536 47.136 -B1Z C2C C CR16 0.000 36.645 44.953 40.861 -B1Z C2P C CH2 0.000 38.618 40.163 51.299 -B1Z O2P O O2 0.000 39.821 42.944 50.663 -B1Z C2R C CH2 0.000 41.358 44.739 50.133 -B1Z C30 C CH2 0.000 48.211 44.819 45.773 -B1Z C31 C CH2 0.000 49.726 44.657 45.756 -B1Z C32 C C 0.000 50.312 45.371 46.953 -B1Z O33 O O 0.000 50.498 46.570 46.891 -B1Z N34 N NH2 0.000 50.575 44.655 48.050 -B1Z C35 C CH3 0.000 47.657 46.434 42.645 -B1Z C36 C CH3 0.000 46.534 49.511 43.117 -B1Z C37 C CH2 0.000 45.160 48.365 41.311 -B1Z C38 C C 0.000 45.203 49.607 40.464 -B1Z O39 O O 0.000 44.332 50.466 40.536 -B1Z C3A C CH2 0.000 43.106 42.792 40.100 -B1Z N3A N N 0.000 37.857 44.386 40.922 -B1Z N3B N N 0.000 43.271 45.844 46.407 -B1Z C3P C CH3 0.000 37.822 39.416 52.368 -B1Z O3P O O2 0.000 39.776 40.758 51.888 -B1Z C3R C CH2 0.000 39.951 44.347 50.497 -B1Z N40 N NH2 0.000 46.242 49.654 39.634 -B1Z C41 C CH2 0.000 44.475 49.910 44.763 -B1Z C42 C CH2 0.000 43.228 50.092 45.623 -B1Z C43 C C 0.000 43.354 51.009 46.808 -B1Z O44 O O 0.000 44.421 51.453 47.166 -B1Z N45 N NH2 0.000 42.209 51.301 47.410 -B1Z C46 C CH3 0.000 39.256 47.204 42.395 -B1Z C47 C CH3 0.000 39.263 47.938 44.790 -B1Z C48 C CH2 0.000 38.491 45.504 45.432 -B1Z C49 C CH2 0.000 37.085 45.022 45.115 -B1Z C4A C CH2 0.000 42.959 43.554 41.406 -B1Z C4B C CR16 0.000 45.249 47.315 46.800 -B1Z C4D C CR56 0.000 38.701 44.426 39.870 -B1Z O4P O O2 0.000 41.281 42.683 52.665 -B1Z C4R C CH2 0.000 39.123 44.880 49.361 -B1Z C50 C C 0.000 36.078 45.699 46.019 -B1Z O51 O O 0.000 36.236 46.872 46.312 -B1Z N52 N NH2 0.000 35.044 44.962 46.450 -B1Z C53 C CH3 0.000 39.547 42.629 43.985 -B1Z C54 C CH3 0.000 42.262 40.438 43.977 -B1Z C55 C CH2 0.000 41.129 41.002 46.227 -B1Z C56 C CH2 0.000 41.492 40.229 47.493 -B1Z C57 C C 0.000 40.236 40.244 48.349 -B1Z O58 O O 0.000 39.270 40.882 47.960 -B1Z N59 N NH2 0.000 40.231 39.545 49.491 -B1Z C5A C CH2 0.000 43.868 44.763 41.485 -B1Z C5B C CR6 0.000 45.798 48.158 47.759 -B1Z C5E C CR56 0.000 38.260 45.115 38.652 -B1Z O5P O O 0.000 38.669 42.818 52.939 -B1Z C5R C CH2 0.000 37.783 45.349 49.897 -B1Z C60 C CH2 0.000 44.492 40.294 45.597 -B1Z C61 C C 0.000 44.697 39.654 46.952 -B1Z O62 O O 0.000 44.444 38.473 47.082 -B1Z N63 N NH2 0.000 45.134 40.418 47.950 -B1Z C6A C CR6 0.000 36.904 45.726 38.654 -B1Z O6A O O2 0.000 41.613 44.036 41.418 -B1Z C6B C CR6 0.000 45.100 48.382 49.042 -B1Z O6R O O2 0.000 39.899 45.935 48.783 -B1Z N7A N N 0.000 39.285 45.009 37.784 -B1Z O7A O O2 0.000 41.611 40.955 40.445 -B1Z C7B C CR16 0.000 43.888 47.756 49.308 -B1Z O7R O O2 0.000 41.974 43.712 49.354 -B1Z C8A C CR15 0.000 40.285 44.327 38.404 -B1Z O8A O O2 0.000 44.051 41.717 40.141 -B1Z C8B C CR56 0.000 43.331 46.905 48.363 -B1Z O8R O O2 0.000 37.666 44.818 51.232 -B1Z N9A N N 0.000 39.936 43.969 39.646 -B1Z C9B C CR56 0.000 44.041 46.691 47.081 -B1Z H3 H H 0.000 48.142 44.097 43.734 -B1Z H8 H H 0.000 43.562 49.831 42.788 -B1Z HN0A H H 0.000 35.467 46.721 37.814 -B1Z HN0B H H 0.000 36.971 47.176 37.370 -B1Z H0B H H 0.000 46.893 49.827 47.022 -B1Z H0BA H H 0.000 47.617 49.016 48.452 -B1Z H0BB H H 0.000 47.713 48.239 46.835 -B1Z H10 H H 0.000 41.410 48.839 43.679 -B1Z H13 H H 0.000 38.756 45.031 43.352 -B1Z H18 H H 0.000 43.446 41.623 46.882 -B1Z H1A H H 0.000 40.118 42.601 41.258 -B1Z H1B H H 0.000 45.360 50.320 49.883 -B1Z H1BA H H 0.000 45.429 48.967 51.062 -B1Z H1BB H H 0.000 46.810 49.263 49.952 -B1Z H1P H H 0.000 39.131 38.179 50.634 -B1Z H1PA H H 0.000 38.178 39.141 49.454 -B1Z H1R H H 0.000 41.250 46.886 50.056 -B1Z H20 H H 0.000 44.319 44.013 47.153 -B1Z H20A H H 0.000 45.516 42.694 47.385 -B1Z H20B H H 0.000 46.076 44.386 47.160 -B1Z H25 H H 0.000 48.405 41.786 45.737 -B1Z H25A H H 0.000 47.539 42.815 46.927 -B1Z H25B H H 0.000 46.788 41.292 46.343 -B1Z H26 H H 0.000 46.678 40.967 44.000 -B1Z H26A H H 0.000 45.963 42.294 43.022 -B1Z HN29 H H 0.000 50.109 41.871 43.032 -B1Z HN2A H H 0.000 49.220 41.311 44.409 -B1Z H2A H H 0.000 41.475 42.248 38.798 -B1Z H2B H H 0.000 41.391 44.881 46.810 -B1Z H2C H H 0.000 36.007 44.890 41.730 -B1Z H2P H H 0.000 37.975 40.944 50.867 -B1Z H2R H H 0.000 41.936 44.930 51.049 -B1Z H30 H H 0.000 47.988 45.896 45.810 -B1Z H30A H H 0.000 47.831 44.334 46.684 -B1Z H31 H H 0.000 49.983 43.588 45.802 -B1Z H31A H H 0.000 50.133 45.092 44.832 -B1Z HN34 H H 0.000 50.941 45.105 48.865 -B1Z HN3A H H 0.000 50.406 43.669 48.056 -B1Z H35 H H 0.000 47.653 47.375 42.075 -B1Z H35A H H 0.000 48.515 46.426 43.333 -B1Z H35B H H 0.000 47.736 45.585 41.950 -B1Z H36 H H 0.000 46.390 50.484 42.625 -B1Z H36A H H 0.000 46.613 49.658 44.204 -B1Z H36B H H 0.000 47.457 49.044 42.742 -B1Z H37 H H 0.000 45.959 47.690 40.970 -B1Z H37A H H 0.000 44.183 47.882 41.161 -B1Z H3A H H 0.000 43.361 43.498 39.296 -B1Z H3P H H 0.000 37.543 40.113 53.172 -B1Z H3PA H H 0.000 36.912 38.993 51.918 -B1Z H3PB H H 0.000 38.438 38.604 52.783 -B1Z H3R H H 0.000 39.664 44.866 51.423 -B1Z HN40 H H 0.000 46.350 50.430 39.012 -B1Z HN4A H H 0.000 46.914 48.914 39.632 -B1Z H41 H H 0.000 45.220 49.324 45.322 -B1Z H41A H H 0.000 44.894 50.897 44.517 -B1Z H42 H H 0.000 42.432 50.490 44.976 -B1Z H42A H H 0.000 42.934 49.101 45.998 -B1Z HN45 H H 0.000 42.201 51.915 48.199 -B1Z HN4B H H 0.000 41.353 50.907 47.075 -B1Z H46 H H 0.000 38.158 47.261 42.368 -B1Z H46A H H 0.000 39.681 48.169 42.081 -B1Z H46B H H 0.000 39.598 46.413 41.712 -B1Z H47 H H 0.000 38.167 48.027 44.762 -B1Z H47A H H 0.000 39.581 47.647 45.802 -B1Z H47B H H 0.000 39.716 48.905 44.527 -B1Z H48 H H 0.000 38.942 44.843 46.187 -B1Z H48A H H 0.000 38.446 46.531 45.824 -B1Z H49 H H 0.000 36.848 45.259 44.067 -B1Z H49A H H 0.000 37.033 43.934 45.265 -B1Z H4A H H 0.000 43.150 42.883 42.256 -B1Z H4B H H 0.000 45.750 47.149 45.858 -B1Z H4R H H 0.000 38.957 44.080 48.625 -B1Z HN52 H H 0.000 34.352 45.371 47.044 -B1Z HN5A H H 0.000 34.965 44.003 46.177 -B1Z H53 H H 0.000 39.703 41.545 44.092 -B1Z H53A H H 0.000 38.733 42.949 44.652 -B1Z H53B H H 0.000 39.280 42.860 42.943 -B1Z H54 H H 0.000 42.425 39.403 44.310 -B1Z H54A H H 0.000 41.315 40.499 43.421 -B1Z H54B H H 0.000 43.091 40.748 43.324 -B1Z H55 H H 0.000 40.687 41.954 46.557 -B1Z H55A H H 0.000 40.367 40.406 45.704 -B1Z H56 H H 0.000 41.776 39.196 47.245 -B1Z H56A H H 0.000 42.323 40.721 48.020 -B1Z HN59 H H 0.000 41.106 39.264 49.885 -B1Z H5AA H H 0.000 44.912 44.532 41.225 -B1Z H5AB H H 0.000 43.515 45.605 40.871 -B1Z H5R H H 0.000 37.747 46.448 49.921 -B1Z H5RA H H 0.000 36.967 44.969 49.264 -B1Z H60 H H 0.000 44.032 39.573 44.905 -B1Z H60A H H 0.000 45.457 40.630 45.188 -B1Z HN63 H H 0.000 45.268 40.024 48.859 -B1Z HN6A H H 0.000 45.328 41.386 47.791 -B1Z HO7A H H 0.000 42.194 40.360 39.987 -B1Z H7B H H 0.000 43.382 47.931 50.246 -B1Z HO7R H H 0.000 42.057 42.924 49.877 -B1Z H8A H H 0.000 41.240 44.103 37.952 -B1Z HO8A H H 0.000 44.923 42.066 40.285 -B1Z HO8R H H 0.000 38.261 44.085 51.335 -B1Z H102 H H 0.000 41.216 43.193 53.464 -B1Z H101 H H 0.000 44.312 42.304 44.251 +B1Z CO CO CO CO 2.00 43.329 45.016 44.275 +B1Z P P P P 0 39.810 42.382 52.691 +B1Z C1 C1 C CT 0 45.373 43.253 45.495 +B1Z C2 C2 C CT 0 46.903 42.859 45.031 +B1Z C3 C3 C CH1 0 47.472 44.293 44.694 +B1Z C4 C4 C CR5 0 46.239 45.032 44.170 +B1Z C5 C5 C C 0 46.246 46.065 43.197 +B1Z C6 C6 C CR5 0 45.217 47.053 43.173 +B1Z C7 C7 C CT 0 45.147 48.471 42.539 +B1Z C8 C8 C CH1 0 43.904 49.088 43.282 +B1Z C9 C9 C CR5 0 43.154 47.794 43.569 +B1Z N0A N0A N NH2 0 37.582 47.880 37.219 +B1Z C0B C0B C CH3 0 47.219 48.619 47.453 +B1Z C10 C10 C C1 0 41.784 47.725 43.644 +B1Z C11 C11 C CR5 0 40.963 46.630 43.892 +B1Z C12 C12 C CT 0 39.434 46.682 43.856 +B1Z C13 C13 C CH1 0 39.096 45.271 44.424 +B1Z C14 C14 C CR5 0 40.423 44.499 44.316 +B1Z C15 C15 C C 0 40.627 43.096 44.307 +B1Z C16 C16 C CR5 0 41.819 42.499 44.874 +B1Z C17 C17 C CT 0 42.101 41.090 45.476 +B1Z C18 C18 C CH1 0 43.602 41.224 45.951 +B1Z C19 C19 C CH1 0 44.149 42.395 45.081 +B1Z C1A C1A C CH1 0 40.758 43.633 40.122 +B1Z N1A N1A N NRD6 0 36.625 45.947 38.063 +B1Z C1B C1B C CH3 0 46.111 48.784 50.259 +B1Z N1B N1B N NR5 0 42.251 46.115 48.436 +B1Z C1P C1P C CH2 0 38.941 39.249 50.670 +B1Z C1R C1R C CH1 0 41.368 45.921 49.580 +B1Z C20 C20 C CH3 0 45.208 43.644 46.971 +B1Z N21 N21 N NRD5 -1 45.137 44.487 44.682 +B1Z N22 N22 N NRD5 1 43.972 46.724 43.688 +B1Z N23 N23 N NRD5 1 41.465 45.376 44.106 +B1Z N24 N24 N NRD5 1 42.931 43.235 44.880 +B1Z C25 C25 C CH3 0 47.743 42.098 46.085 +B1Z C26 C26 C CH2 0 46.963 42.004 43.702 +B1Z C27 C27 C C 0 48.310 41.693 43.055 +B1Z O28 O28 O O 0 48.750 42.447 42.178 +B1Z N29 N29 N NH2 0 48.964 40.580 43.390 +B1Z C2A C2A C CH1 0 41.833 42.816 39.388 +B1Z C2B C2B C CR15 0 42.082 45.673 47.165 +B1Z C2C C2C C CR16 0 36.771 44.786 38.711 +B1Z C2P C2P C CH1 0 38.442 40.383 51.561 +B1Z O2P O2P O O2 0 40.011 43.001 51.220 +B1Z C2R C2R C CH1 0 41.630 44.644 50.368 +B1Z C30 C30 C CH2 0 48.204 45.199 45.738 +B1Z C31 C31 C CH2 0 49.738 45.207 45.681 +B1Z C32 C32 C C 0 50.372 46.099 46.731 +B1Z O33 O33 O O 0 50.670 47.265 46.446 +B1Z N34 N34 N NH2 0 50.589 45.593 47.939 +B1Z C35 C35 C CH3 0 47.414 46.120 42.209 +B1Z C36 C36 C CH3 0 46.452 49.279 42.750 +B1Z C37 C37 C CH2 0 44.805 48.390 41.000 +B1Z C38 C38 C C 0 44.694 49.663 40.172 +B1Z O39 O39 O O 0 43.600 50.233 40.085 +B1Z C3A C3A C CH1 0 43.120 43.186 40.145 +B1Z N3A N3A N NRD6 0 37.871 44.240 39.219 +B1Z N3B N3B N NRD5 1 43.070 45.986 46.359 +B1Z C3P C3P C CH3 0 37.329 39.985 52.507 +B1Z O3P O3P O O2 0 39.581 40.851 52.337 +B1Z C3R C3R C CH1 0 40.259 44.389 51.016 +B1Z N40 N40 N NH2 0 45.766 50.126 39.530 +B1Z C41 C41 C CH2 0 44.116 49.972 44.545 +B1Z C42 C42 C CH2 0 42.882 50.586 45.222 +B1Z C43 C43 C C 0 43.227 51.604 46.292 +B1Z O44 O44 O O 0 43.269 51.256 47.478 +B1Z N45 N45 N NH2 0 43.476 52.853 45.917 +B1Z C46 C46 C CH3 0 38.965 46.798 42.389 +B1Z C47 C47 C CH3 0 38.876 47.898 44.638 +B1Z C48 C48 C CH2 0 38.491 45.049 45.841 +B1Z C49 C49 C CH2 0 36.955 45.059 45.908 +B1Z C4A C4A C CH1 0 42.599 43.464 41.568 +B1Z C4B C4B C CR16 0 45.184 47.311 46.847 +B1Z C4D C4D C CR56 0 38.943 45.024 39.011 +B1Z O4P O4P O OP -1 41.097 42.484 53.436 +B1Z C4R C4R C CH1 0 39.260 44.936 49.987 +B1Z C50 C50 C C 0 36.384 45.147 47.310 +B1Z O51 O51 O O 0 35.989 46.237 47.741 +B1Z N52 N52 N NH2 0 36.312 44.036 48.032 +B1Z C53 C53 C CH3 0 39.519 42.205 43.736 +B1Z C54 C54 C CH3 0 41.880 39.976 44.408 +B1Z C55 C55 C CH2 0 41.124 40.916 46.681 +B1Z C56 C56 C CH2 0 41.249 39.694 47.611 +B1Z C57 C57 C C 0 39.992 39.383 48.397 +B1Z O58 O58 O O 0 39.012 38.911 47.799 +B1Z N59 N59 N NH1 0 39.984 39.633 49.722 +B1Z C5A C5A C CH2 -1 43.449 44.395 42.446 +B1Z C5B C5B C CR6 0 45.890 47.986 47.826 +B1Z C5E C5E C CR56 0 38.948 46.244 38.360 +B1Z O5P O5P O O 0 38.594 42.979 53.317 +B1Z C5R C5R C CH2 0 38.069 45.686 50.548 +B1Z C60 C60 C CH2 0 44.538 39.980 45.995 +B1Z C61 C61 C C 0 44.708 39.293 47.345 +B1Z O62 O62 O O 0 44.220 38.174 47.539 +B1Z N63 N63 N NH2 0 45.423 39.917 48.280 +B1Z C6A C6A C CR6 0 37.720 46.720 37.863 +B1Z O6A O6A O O2 0 41.348 44.105 41.328 +B1Z C6B C6B C CR6 0 45.371 48.061 49.154 +B1Z O6R O6R O O2 0 40.013 45.829 49.136 +B1Z N7A N7A N NRD5 0 40.229 46.776 38.329 +B1Z O7A O7A O OH1 0 41.506 41.440 39.439 +B1Z C7B C7B C CR16 0 44.154 47.462 49.455 +B1Z O7R O7R O OH1 0 42.061 43.580 49.539 +B1Z C8A C8A C CR15 0 40.957 45.885 38.955 +B1Z O8A O8A O OH1 0 44.077 42.135 40.089 +B1Z C8B C8B C CR56 0 43.455 46.793 48.454 +B1Z O8R O8R O OH1 0 37.109 44.806 51.111 +B1Z N9A N9A N NR5 0 40.246 44.793 39.388 +B1Z C9B C9B C CR56 0 43.957 46.723 47.150 +B1Z H3 H3 H H 0 48.085 44.186 43.939 +B1Z H8 H8 H H 0 43.344 49.605 42.646 +B1Z HN0A HN0A H H 0 36.790 48.136 36.930 +B1Z HN0B HN0B H H 0 38.285 48.393 37.082 +B1Z H0B H0B H H 0 47.204 49.569 47.661 +B1Z H0BA H0BA H H 0 47.387 48.511 46.502 +B1Z H0BB H0BB H H 0 47.938 48.191 47.949 +B1Z H10 H10 H H 0 41.345 48.541 43.463 +B1Z H13 H13 H H 0 38.480 44.833 43.782 +B1Z H18 H18 H H 0 43.570 41.574 46.880 +B1Z H101 H101 H H 0 44.367 41.993 44.210 +B1Z H1A H1A H H 0 39.985 43.021 40.363 +B1Z H1B H1B H H 0 45.583 48.781 51.075 +B1Z H1BA H1BA H H 0 46.273 49.707 50.000 +B1Z H1BB H1BB H H 0 46.959 48.340 50.432 +B1Z H1P H1P H H 0 38.175 38.879 50.173 +B1Z H1PA H1PA H H 0 39.299 38.532 51.246 +B1Z H1R H1R H H 0 41.453 46.703 50.188 +B1Z H20 H20 H H 0 44.282 43.857 47.168 +B1Z H20A H20A H H 0 45.748 44.420 47.173 +B1Z H20B H20B H H 0 45.478 42.911 47.549 +B1Z H25 H25 H H 0 47.381 41.205 46.219 +B1Z H25A H25A H H 0 47.735 42.570 46.935 +B1Z H25B H25B H H 0 48.667 42.024 45.785 +B1Z H26 H26 H H 0 46.408 42.456 43.018 +B1Z H26A H26A H H 0 46.529 41.132 43.880 +B1Z HN29 HN29 H H 0 49.753 40.403 43.025 +B1Z HN2A HN2A H H 0 48.613 40.005 43.971 +B1Z H2A H2A H H 0 41.896 43.118 38.450 +B1Z H2B H2B H H 0 41.335 45.169 46.912 +B1Z H2C H2C H H 0 35.978 44.282 38.824 +B1Z H2P H2P H H 0 38.120 41.107 50.961 +B1Z H2R H2R H H 0 42.296 44.821 51.080 +B1Z H30 H30 H H 0 47.937 44.931 46.642 +B1Z H30A H30A H H 0 47.897 46.127 45.614 +B1Z H31 H31 H H 0 50.019 45.508 44.804 +B1Z H31A H31A H H 0 50.062 44.303 45.803 +B1Z HN34 HN34 H H 0 50.959 46.103 48.563 +B1Z HN3A HN3A H H 0 50.373 44.753 48.140 +B1Z H35 H35 H H 0 47.616 45.225 41.894 +B1Z H35A H35A H H 0 48.194 46.491 42.649 +B1Z H35B H35B H H 0 47.185 46.670 41.447 +B1Z H36 H36 H H 0 46.287 50.229 42.587 +B1Z H36A H36A H H 0 47.135 48.976 42.126 +B1Z H36B H36B H H 0 46.777 49.153 43.662 +B1Z H37 H37 H H 0 43.968 47.909 40.902 +B1Z H37A H37A H H 0 45.480 47.838 40.579 +B1Z H3A H3A H H 0 43.511 44.014 39.759 +B1Z H3P H3P H H 0 37.062 40.756 53.034 +B1Z H3PA H3PA H H 0 37.641 39.281 53.101 +B1Z H3PB H3PB H H 0 36.566 39.664 51.997 +B1Z H3R H3R H H 0 40.207 44.881 51.872 +B1Z HN40 HN40 H H 0 45.705 50.866 39.044 +B1Z HN4A HN4A H H 0 46.546 49.702 39.586 +B1Z H41 H41 H H 0 44.703 50.721 44.301 +B1Z H41A H41A H H 0 44.593 49.443 45.213 +B1Z H42 H42 H H 0 42.359 49.878 45.624 +B1Z H42A H42A H H 0 42.334 51.016 44.549 +B1Z HN45 HN45 H H 0 43.679 53.459 46.532 +B1Z HN4B HN4B H H 0 43.445 53.100 45.062 +B1Z H46 H46 H H 0 37.988 46.746 42.346 +B1Z H46A H46A H H 0 39.349 46.069 41.862 +B1Z H46B H46B H H 0 39.260 47.651 42.013 +B1Z H47 H47 H H 0 39.089 48.729 44.167 +B1Z H47A H47A H H 0 39.279 47.928 45.527 +B1Z H47B H47B H H 0 37.905 47.820 44.726 +B1Z H48 H48 H H 0 38.837 45.735 46.455 +B1Z H48A H48A H H 0 38.798 44.178 46.183 +B1Z H49 H49 H H 0 36.623 44.251 45.491 +B1Z H49A H49A H H 0 36.623 45.811 45.396 +B1Z H4A H4A H H 0 42.466 42.613 42.063 +B1Z H4B H4B H H 0 45.528 47.260 45.972 +B1Z H4R H4R H H 0 38.925 44.184 49.437 +B1Z HN52 HN52 H H 0 35.980 44.073 48.855 +B1Z HN5A HN5A H H 0 36.587 43.252 47.714 +B1Z H53 H53 H H 0 38.777 42.735 43.412 +B1Z H53A H53A H H 0 39.198 41.601 44.423 +B1Z H53B H53B H H 0 39.874 41.690 42.996 +B1Z H54 H54 H H 0 42.091 39.103 44.782 +B1Z H54A H54A H H 0 42.453 40.145 43.635 +B1Z H54B H54B H H 0 40.957 39.964 44.123 +B1Z H55 H55 H H 0 40.212 40.917 46.333 +B1Z H55A H55A H H 0 41.205 41.712 47.244 +B1Z H56 H56 H H 0 41.979 39.846 48.227 +B1Z H56A H56A H H 0 41.479 38.915 47.086 +B1Z HN59 HN59 H H 0 40.675 40.070 50.041 +B1Z H5AA H5AA H H 0 44.315 44.021 42.426 +B1Z H5AB H5AB H H 0 43.475 45.204 41.959 +B1Z H5R H5R H H 0 37.650 46.201 49.830 +B1Z H5RA H5RA H H 0 38.364 46.324 51.232 +B1Z H60 H60 H H 0 45.419 40.244 45.695 +B1Z H60A H60A H H 0 44.230 39.315 45.362 +B1Z HN63 HN63 H H 0 45.519 39.549 49.081 +B1Z HN6A HN6A H H 0 45.821 40.690 48.106 +B1Z HO7A HO7A H H 0 42.023 40.997 38.946 +B1Z H7B H7B H H 0 43.804 47.516 50.340 +B1Z HO7R HO7R H H 0 42.316 42.928 50.006 +B1Z H8A H8A H H 0 41.885 45.976 39.088 +B1Z HO8A HO8A H H 0 44.815 42.389 40.403 +B1Z HO8R HO8R H H 0 36.462 45.261 51.412 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +B1Z P P(OC[5])(OC)(O)2 +B1Z C1 C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5])(CH3){2|C<3>,2|H<1>,3|C<4>} +B1Z C2 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +B1Z C3 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){2|C<4>} +B1Z C4 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){4|C<4>} +B1Z C5 C(C[5]C[5]N[5])2(CH3) +B1Z C6 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){1|C<3>,1|C<4>,1|H<1>} +B1Z C7 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +B1Z C8 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +B1Z C9 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]H){1|C<3>,2|C<4>} +B1Z N0A N(C[6a]C[5a,6a]N[6a])(H)2 +B1Z C0B C(C[6a]C[6a]2)(H)3 +B1Z C10 C(C[5]C[5]N[5])2(H) +B1Z C11 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>,1|H<1>} +B1Z C12 C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)2{1|C<3>} +B1Z C13 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +B1Z C14 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){1|C<3>,2|C<4>} +B1Z C15 C(C[5]C[5]N[5])2(CH3) +B1Z C16 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){2|C<4>,2|H<1>} +B1Z C17 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<4>,1|H<1>} +B1Z C18 C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H){1|C<3>,1|N<2>,2|C<4>} +B1Z C19 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(N[5]C[5])(H){2|C<3>,5|C<4>} +B1Z C1A C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|O<2>,2|C<3>,2|N<2>,3|H<1>} +B1Z N1A N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +B1Z C1B C(C[6a]C[6a]2)(H)3 +B1Z N1B N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|O<2>,2|C<3>,2|C<4>,2|H<1>} +B1Z C1P C(CCHO)(NCH)(H)2 +B1Z C1R C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>,3|H<1>} +B1Z C20 C(C[5]C[5]2N[5])(H)3 +B1Z N21 N[5](C[5]C[5]2C)(C[5]C[5]C){1|N<2>,2|H<1>,4|C<4>} +B1Z N22 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +B1Z N23 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +B1Z N24 N[5](C[5]C[5]2H)(C[5]C[5]C){1|H<1>,1|N<2>,5|C<4>} +B1Z C25 C(C[5]C[5]2C)(H)3 +B1Z C26 C(C[5]C[5]2C)(CNO)(H)2 +B1Z C27 C(CC[5]HH)(NHH)(O) +B1Z O28 O(CCN) +B1Z N29 N(CCO)(H)2 +B1Z C2A C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|H<1>,3|C<3>} +B1Z C2B C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>} +B1Z C2C C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +B1Z C2P C(CHHN)(CH3)(OP)(H) +B1Z O2P O(C[5]C[5]2H)(PO3) +B1Z C2R C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +B1Z C30 C(C[5]C[5]2H)(CCHH)(H)2 +B1Z C31 C(CC[5]HH)(CNO)(H)2 +B1Z C32 C(CCHH)(NHH)(O) +B1Z O33 O(CCN) +B1Z N34 N(CCO)(H)2 +B1Z C35 C(CC[5]2)(H)3 +B1Z C36 C(C[5]C[5]2C)(H)3 +B1Z C37 C(C[5]C[5]2C)(CNO)(H)2 +B1Z C38 C(CC[5]HH)(NHH)(O) +B1Z O39 O(CCN) +B1Z C3A C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +B1Z N3A N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +B1Z N3B N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>} +B1Z C3P C(CCHO)(H)3 +B1Z O3P O(CCCH)(PO3) +B1Z C3R C[5](C[5]C[5]HO)(C[5]O[5]CH)(OP)(H){1|H<1>,1|N<3>} +B1Z N40 N(CCO)(H)2 +B1Z C41 C(C[5]C[5]2H)(CCHH)(H)2 +B1Z C42 C(CC[5]HH)(CNO)(H)2 +B1Z C43 C(CCHH)(NHH)(O) +B1Z O44 O(CCN) +B1Z N45 N(CCO)(H)2 +B1Z C46 C(C[5]C[5]2C)(H)3 +B1Z C47 C(C[5]C[5]2C)(H)3 +B1Z C48 C(C[5]C[5]2H)(CCHH)(H)2 +B1Z C49 C(CC[5]HH)(CNO)(H)2 +B1Z C4A C[5](C[5]C[5]HO)(O[5]C[5])(CHH)(H){1|N<3>,1|O<2>,2|H<1>} +B1Z C4B C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|C<4>,1|N<3>,2|C<3>} +B1Z C4D C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +B1Z O4P O(PO3) +B1Z C4R C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +B1Z C50 C(CCHH)(NHH)(O) +B1Z O51 O(CCN) +B1Z N52 N(CCO)(H)2 +B1Z C53 C(CC[5]2)(H)3 +B1Z C54 C(C[5]C[5]2C)(H)3 +B1Z C55 C(C[5]C[5]2C)(CCHH)(H)2 +B1Z C56 C(CC[5]HH)(CNO)(H)2 +B1Z C57 C(CCHH)(NCH)(O) +B1Z O58 O(CCN) +B1Z N59 N(CCHH)(CCO)(H) +B1Z C5A C(C[5]C[5]O[5]H)(H)2 +B1Z C5B C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(CH3){1|C<3>,1|H<1>,1|N<2>} +B1Z C5E C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +B1Z O5P O(PO3) +B1Z C5R C(C[5]C[5]O[5]H)(OH)(H)2 +B1Z C60 C(C[5]C[5]2H)(CNO)(H)2 +B1Z C61 C(CC[5]HH)(NHH)(O) +B1Z O62 O(CCN) +B1Z N63 N(CCO)(H)2 +B1Z C6A C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +B1Z O6A O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +B1Z C6B C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(CH3){1|C<3>,1|H<1>,1|N<3>} +B1Z O6R O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +B1Z N7A N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +B1Z O7A O(C[5]C[5]2H)(H) +B1Z C7B C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|C<4>} +B1Z O7R O(C[5]C[5]2H)(H) +B1Z C8A C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +B1Z O8A O(C[5]C[5]2H)(H) +B1Z C8B C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]H){1|C<3>,1|O<2>,2|C<4>,3|H<1>} +B1Z O8R O(CC[5]HH)(H) +B1Z N9A N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +B1Z C9B C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,2|C<4>,2|H<1>} +B1Z H3 H(C[5]C[5]2C) +B1Z H8 H(C[5]C[5]2C) +B1Z HN0A H(NC[6a]H) +B1Z HN0B H(NC[6a]H) +B1Z H0B H(CC[6a]HH) +B1Z H0BA H(CC[6a]HH) +B1Z H0BB H(CC[6a]HH) +B1Z H10 H(CC[5]2) +B1Z H13 H(C[5]C[5]2C) +B1Z H18 H(C[5]C[5]2C) +B1Z H101 H(C[5]C[5]2N[5]) +B1Z H1A H(C[5]N[5a]C[5]O[5]) +B1Z H1B H(CC[6a]HH) +B1Z H1BA H(CC[6a]HH) +B1Z H1BB H(CC[6a]HH) +B1Z H1P H(CCHN) +B1Z H1PA H(CCHN) +B1Z H1R H(C[5]N[5a]C[5]O[5]) +B1Z H20 H(CC[5]HH) +B1Z H20A H(CC[5]HH) +B1Z H20B H(CC[5]HH) +B1Z H25 H(CC[5]HH) +B1Z H25A H(CC[5]HH) +B1Z H25B H(CC[5]HH) +B1Z H26 H(CC[5]CH) +B1Z H26A H(CC[5]CH) +B1Z HN29 H(NCH) +B1Z HN2A H(NCH) +B1Z H2A H(C[5]C[5]2O) +B1Z H2B H(C[5a]N[5a]2) +B1Z H2C H(C[6a]N[6a]2) +B1Z H2P H(CCCO) +B1Z H2R H(C[5]C[5]2O) +B1Z H30 H(CC[5]CH) +B1Z H30A H(CC[5]CH) +B1Z H31 H(CCCH) +B1Z H31A H(CCCH) +B1Z HN34 H(NCH) +B1Z HN3A H(NCH) +B1Z H35 H(CCHH) +B1Z H35A H(CCHH) +B1Z H35B H(CCHH) +B1Z H36 H(CC[5]HH) +B1Z H36A H(CC[5]HH) +B1Z H36B H(CC[5]HH) +B1Z H37 H(CC[5]CH) +B1Z H37A H(CC[5]CH) +B1Z H3A H(C[5]C[5]2O) +B1Z H3P H(CCHH) +B1Z H3PA H(CCHH) +B1Z H3PB H(CCHH) +B1Z H3R H(C[5]C[5]2O) +B1Z HN40 H(NCH) +B1Z HN4A H(NCH) +B1Z H41 H(CC[5]CH) +B1Z H41A H(CC[5]CH) +B1Z H42 H(CCCH) +B1Z H42A H(CCCH) +B1Z HN45 H(NCH) +B1Z HN4B H(NCH) +B1Z H46 H(CC[5]HH) +B1Z H46A H(CC[5]HH) +B1Z H46B H(CC[5]HH) +B1Z H47 H(CC[5]HH) +B1Z H47A H(CC[5]HH) +B1Z H47B H(CC[5]HH) +B1Z H48 H(CC[5]CH) +B1Z H48A H(CC[5]CH) +B1Z H49 H(CCCH) +B1Z H49A H(CCCH) +B1Z H4A H(C[5]C[5]O[5]C) +B1Z H4B H(C[6a]C[5a,6a]C[6a]) +B1Z H4R H(C[5]C[5]O[5]C) +B1Z HN52 H(NCH) +B1Z HN5A H(NCH) +B1Z H53 H(CCHH) +B1Z H53A H(CCHH) +B1Z H53B H(CCHH) +B1Z H54 H(CC[5]HH) +B1Z H54A H(CC[5]HH) +B1Z H54B H(CC[5]HH) +B1Z H55 H(CC[5]CH) +B1Z H55A H(CC[5]CH) +B1Z H56 H(CCCH) +B1Z H56A H(CCCH) +B1Z HN59 H(NCC) +B1Z H5AA H(CC[5]H) +B1Z H5AB H(CC[5]H) +B1Z H5R H(CC[5]HO) +B1Z H5RA H(CC[5]HO) +B1Z H60 H(CC[5]CH) +B1Z H60A H(CC[5]CH) +B1Z HN63 H(NCH) +B1Z HN6A H(NCH) +B1Z HO7A H(OC[5]) +B1Z H7B H(C[6a]C[5a,6a]C[6a]) +B1Z HO7R H(OC[5]) +B1Z H8A H(C[5a]N[5a]2) +B1Z HO8A H(OC[5]) +B1Z HO8R H(OC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B1Z P O2P SING 1.548 0.020 1.548 0.020 -B1Z P O3P SING 1.570 0.017 1.570 0.017 -B1Z P O4P SING 1.519 0.020 1.519 0.020 -B1Z P O5P DOUB 1.483 0.010 1.483 0.010 -B1Z CO N21 SING 2.087 0.020 2.087 0.020 -B1Z CO N22 SING 2.087 0.020 2.087 0.020 -B1Z CO N24 SING 2.087 0.020 2.087 0.020 -B1Z CO N3B SING 2.087 0.020 2.087 0.020 -B1Z C1 C2 SING 1.562 0.020 1.562 0.020 -B1Z C1 C19 SINGLE 1.524 0.020 1.524 0.020 -B1Z C1 C20 SING 1.523 0.019 1.523 0.019 -B1Z C1 N21 SING 1.499 0.020 1.499 0.020 -B1Z C2 C3 SINGLE 1.524 0.020 1.524 0.020 -B1Z C2 C25 SING 1.530 0.016 1.530 0.016 -B1Z C2 C26 SING 1.525 0.020 1.525 0.020 -B1Z C3 C4 SING 1.514 0.011 1.514 0.011 -B1Z C3 C30 SING 1.547 0.010 1.547 0.010 -B1Z C3 H3 SING 1.089 0.010 0.987 0.010 -B1Z C4 C5 DOUB 1.396 0.020 1.396 0.020 -B1Z C4 N21 SING 1.358 0.020 1.358 0.020 -B1Z C5 C6 SING 1.396 0.020 1.396 0.020 -B1Z C5 C35 SING 1.506 0.011 1.506 0.011 -B1Z C6 C7 SING 1.520 0.011 1.520 0.011 -B1Z C6 N22 DOUB 1.369 0.020 1.369 0.020 -B1Z C7 C8 SINGLE 1.524 0.020 1.524 0.020 -B1Z C7 C36 SING 1.539 0.010 1.539 0.010 -B1Z C7 C37 SING 1.525 0.020 1.525 0.020 -B1Z C8 C9 SING 1.514 0.011 1.514 0.011 -B1Z C8 C41 SING 1.547 0.010 1.547 0.010 -B1Z C8 H8 SING 1.089 0.010 0.987 0.010 -B1Z C9 C10 DOUB 1.377 0.016 1.377 0.016 -B1Z C9 N22 SING 1.369 0.020 1.369 0.020 -B1Z N0A C6A SING 1.331 0.020 1.331 0.020 -B1Z N0A HN0A SING 1.016 0.010 0.875 0.020 -B1Z N0A HN0B SING 1.016 0.010 0.875 0.020 -B1Z C0B C5B SING 1.507 0.016 1.507 0.016 -B1Z C0B H0B SING 1.089 0.010 0.966 0.020 -B1Z C0B H0BA SING 1.089 0.010 0.966 0.020 -B1Z C0B H0BB SING 1.089 0.010 0.966 0.020 -B1Z C10 C11 SING 1.377 0.016 1.377 0.016 -B1Z C10 H10 SING 1.082 0.013 0.948 0.020 -B1Z C11 C12 SING 1.520 0.011 1.520 0.011 -B1Z C11 N23 DOUB 1.369 0.020 1.369 0.020 -B1Z C12 C13 SINGLE 1.524 0.020 1.524 0.020 -B1Z C12 C46 SING 1.535 0.011 1.535 0.011 -B1Z C12 C47 SING 1.535 0.011 1.535 0.011 -B1Z C13 C14 SING 1.514 0.011 1.514 0.011 -B1Z C13 C48 SING 1.547 0.010 1.547 0.010 -B1Z C13 H13 SING 1.089 0.010 0.987 0.010 -B1Z C14 C15 DOUB 1.396 0.020 1.396 0.020 -B1Z C14 N23 SING 1.369 0.020 1.369 0.020 -B1Z C15 C16 SING 1.396 0.020 1.396 0.020 -B1Z C15 C53 SING 1.506 0.011 1.506 0.011 -B1Z C16 C17 SING 1.520 0.011 1.520 0.011 -B1Z C16 N24 DOUB 1.358 0.020 1.358 0.020 -B1Z C17 C18 SINGLE 1.524 0.020 1.524 0.020 -B1Z C17 C54 SING 1.539 0.010 1.539 0.010 -B1Z C17 C55 SING 1.546 0.010 1.546 0.010 -B1Z C18 C19 SINGLE 1.524 0.020 1.524 0.020 -B1Z C18 C60 SING 1.519 0.017 1.519 0.017 -B1Z C18 H18 SING 1.089 0.010 0.986 0.020 -B1Z C19 N24 SING 1.471 0.020 1.471 0.020 -B1Z C1A C2A SING 1.531 0.010 1.531 0.010 -B1Z C1A O6A SING 1.413 0.010 1.413 0.010 -B1Z C1A N9A SING 1.460 0.011 1.460 0.011 -B1Z C1A H1A SING 1.089 0.010 0.986 0.020 -B1Z N1A C2C DOUB 1.337 0.010 1.337 0.010 -B1Z N1A C6A SING 1.357 0.020 1.357 0.020 -B1Z C1B C6B SING 1.507 0.016 1.507 0.016 -B1Z C1B H1B SING 1.089 0.010 0.966 0.020 -B1Z C1B H1BA SING 1.089 0.010 0.966 0.020 -B1Z C1B H1BB SING 1.089 0.010 0.966 0.020 -B1Z N1B C1R SING 1.458 0.014 1.458 0.014 -B1Z N1B C2B SING 1.320 0.010 1.320 0.010 -B1Z N1B C8B SING 1.369 0.020 1.369 0.020 -B1Z C1P C2P SING 1.510 0.020 1.510 0.020 -B1Z C1P N59 SING 1.453 0.010 1.453 0.010 -B1Z C1P H1P SING 1.089 0.010 0.976 0.014 -B1Z C1P H1PA SING 1.089 0.010 0.976 0.014 -B1Z C1R C2R SING 1.531 0.010 1.531 0.010 -B1Z C1R O6R SING 1.413 0.010 1.413 0.010 -B1Z C1R H1R SING 1.089 0.010 0.986 0.020 -B1Z C20 H20 SING 1.089 0.010 0.962 0.019 -B1Z C20 H20A SING 1.089 0.010 0.962 0.019 -B1Z C20 H20B SING 1.089 0.010 0.962 0.019 -B1Z N23 CO SING 2.087 0.020 2.087 0.020 -B1Z C25 H25 SING 1.089 0.010 0.974 0.020 -B1Z C25 H25A SING 1.089 0.010 0.974 0.020 -B1Z C25 H25B SING 1.089 0.010 0.974 0.020 -B1Z C26 C27 SING 1.518 0.010 1.518 0.010 -B1Z C26 H26 SING 1.089 0.010 0.964 0.010 -B1Z C26 H26A SING 1.089 0.010 0.964 0.010 -B1Z C27 O28 DOUB 1.237 0.015 1.237 0.015 -B1Z C27 N29 SING 1.324 0.014 1.324 0.014 -B1Z N29 HN29 SING 1.016 0.010 0.881 0.020 -B1Z N29 HN2A SING 1.016 0.010 0.881 0.020 -B1Z C2A C3A SING 1.530 0.010 1.530 0.010 -B1Z C2A O7A SING 1.409 0.010 1.409 0.010 -B1Z C2A H2A SING 1.089 0.010 0.981 0.020 -B1Z C2B N3B DOUB 1.318 0.010 1.318 0.010 -B1Z C2B H2B SING 1.082 0.013 0.935 0.010 -B1Z C2C N3A SING 1.330 0.010 1.330 0.010 -B1Z C2C H2C SING 1.082 0.013 0.946 0.020 -B1Z C2P C3P SING 1.512 0.010 1.512 0.010 -B1Z C2P O3P SING 1.465 0.020 1.465 0.020 -B1Z C2P H2P SING 1.089 0.010 0.991 0.015 -B1Z O2P C3R SING 1.475 0.020 1.475 0.020 -B1Z C2R C3R SING 1.528 0.010 1.528 0.010 -B1Z C2R O7R SING 1.409 0.010 1.409 0.010 -B1Z C2R H2R SING 1.089 0.010 0.981 0.020 -B1Z C30 C31 SING 1.535 0.010 1.535 0.010 -B1Z C30 H30 SING 1.089 0.010 0.980 0.014 -B1Z C30 H30A SING 1.089 0.010 0.980 0.014 -B1Z C31 C32 SING 1.512 0.018 1.512 0.018 -B1Z C31 H31 SING 1.089 0.010 0.974 0.018 -B1Z C31 H31A SING 1.089 0.010 0.974 0.018 -B1Z C32 O33 DOUB 1.237 0.015 1.237 0.015 -B1Z C32 N34 SING 1.324 0.014 1.324 0.014 -B1Z N34 HN34 SING 1.016 0.010 0.881 0.020 -B1Z N34 HN3A SING 1.016 0.010 0.881 0.020 -B1Z C35 H35 SING 1.089 0.010 0.966 0.020 -B1Z C35 H35A SING 1.089 0.010 0.966 0.020 -B1Z C35 H35B SING 1.089 0.010 0.966 0.020 -B1Z C36 H36 SING 1.089 0.010 0.974 0.020 -B1Z C36 H36A SING 1.089 0.010 0.974 0.020 -B1Z C36 H36B SING 1.089 0.010 0.974 0.020 -B1Z C37 C38 SING 1.518 0.010 1.518 0.010 -B1Z C37 H37 SING 1.089 0.010 0.964 0.010 -B1Z C37 H37A SING 1.089 0.010 0.964 0.010 -B1Z C38 O39 DOUB 1.237 0.015 1.237 0.015 -B1Z C38 N40 SING 1.324 0.014 1.324 0.014 -B1Z C3A C4A SING 1.527 0.010 1.527 0.010 -B1Z C3A O8A SING 1.418 0.010 1.418 0.010 -B1Z C3A H3A SING 1.089 0.010 0.986 0.020 -B1Z N3A C4D DOUB 1.347 0.013 1.347 0.013 -B1Z N3B C9B SING 1.377 0.020 1.377 0.020 -B1Z C3P H3P SING 1.089 0.010 0.972 0.020 -B1Z C3P H3PA SING 1.089 0.010 0.972 0.020 -B1Z C3P H3PB SING 1.089 0.010 0.972 0.020 -B1Z C3R C4R SING 1.526 0.012 1.526 0.012 -B1Z C3R H3R SING 1.089 0.010 0.986 0.020 -B1Z N40 HN40 SING 1.016 0.010 0.881 0.020 -B1Z N40 HN4A SING 1.016 0.010 0.881 0.020 -B1Z C41 C42 SING 1.535 0.010 1.535 0.010 -B1Z C41 H41 SING 1.089 0.010 0.980 0.014 -B1Z C41 H41A SING 1.089 0.010 0.980 0.014 -B1Z C42 C43 SING 1.512 0.018 1.512 0.018 -B1Z C42 H42 SING 1.089 0.010 0.974 0.018 -B1Z C42 H42A SING 1.089 0.010 0.974 0.018 -B1Z C43 O44 DOUB 1.237 0.015 1.237 0.015 -B1Z C43 N45 SING 1.324 0.014 1.324 0.014 -B1Z N45 HN45 SING 1.016 0.010 0.881 0.020 -B1Z N45 HN4B SING 1.016 0.010 0.881 0.020 -B1Z C46 H46 SING 1.089 0.010 0.974 0.020 -B1Z C46 H46A SING 1.089 0.010 0.974 0.020 -B1Z C46 H46B SING 1.089 0.010 0.974 0.020 -B1Z C47 H47 SING 1.089 0.010 0.974 0.020 -B1Z C47 H47A SING 1.089 0.010 0.974 0.020 -B1Z C47 H47B SING 1.089 0.010 0.974 0.020 -B1Z C48 C49 SING 1.535 0.010 1.535 0.010 -B1Z C48 H48 SING 1.089 0.010 0.980 0.014 -B1Z C48 H48A SING 1.089 0.010 0.980 0.014 -B1Z C49 C50 SING 1.512 0.018 1.512 0.018 -B1Z C49 H49 SING 1.089 0.010 0.974 0.018 -B1Z C49 H49A SING 1.089 0.010 0.974 0.018 -B1Z C4A C5A SING 1.525 0.020 1.525 0.020 -B1Z C4A O6A SING 1.431 0.011 1.431 0.011 -B1Z C4A H4A SING 1.089 0.010 0.990 0.010 -B1Z C4B C5B DOUB 1.385 0.010 1.385 0.010 -B1Z C4B C9B SING 1.395 0.010 1.395 0.010 -B1Z C4B H4B SING 1.082 0.013 0.941 0.017 -B1Z C4D C5E SING 1.383 0.011 1.383 0.011 -B1Z C4D N9A SING 1.372 0.010 1.372 0.010 -B1Z O4P H102 SING 0.970 0.012 0.854 0.020 -B1Z C4R C5R SING 1.511 0.011 1.511 0.011 -B1Z C4R O6R SING 1.445 0.012 1.445 0.012 -B1Z C4R H4R SING 1.089 0.010 0.985 0.020 -B1Z C50 O51 DOUB 1.237 0.015 1.237 0.015 -B1Z C50 N52 SING 1.324 0.014 1.324 0.014 -B1Z N52 HN52 SING 1.016 0.010 0.881 0.020 -B1Z N52 HN5A SING 1.016 0.010 0.881 0.020 -B1Z C53 H53 SING 1.089 0.010 0.966 0.020 -B1Z C53 H53A SING 1.089 0.010 0.966 0.020 -B1Z C53 H53B SING 1.089 0.010 0.966 0.020 -B1Z C54 H54 SING 1.089 0.010 0.974 0.020 -B1Z C54 H54A SING 1.089 0.010 0.974 0.020 -B1Z C54 H54B SING 1.089 0.010 0.974 0.020 -B1Z C55 C56 SING 1.526 0.016 1.526 0.016 -B1Z C55 H55 SING 1.089 0.010 0.978 0.017 -B1Z C55 H55A SING 1.089 0.010 0.978 0.017 -B1Z C56 C57 SING 1.508 0.012 1.508 0.012 -B1Z C56 H56 SING 1.089 0.010 0.974 0.018 -B1Z C56 H56A SING 1.089 0.010 0.974 0.018 -B1Z C57 O58 DOUB 1.227 0.017 1.227 0.017 -B1Z C57 N59 SING 1.331 0.010 1.331 0.010 -B1Z N59 HN59 SING 1.016 0.010 0.870 0.020 -B1Z C5A CO SING 2.052 0.020 2.052 0.020 -B1Z C5A H5AA SING 1.089 0.010 0.978 0.019 -B1Z C5A H5AB SING 1.089 0.010 0.978 0.019 -B1Z C5B C6B SING 1.402 0.018 1.402 0.018 -B1Z C5E C6A DOUB 1.408 0.010 1.408 0.010 -B1Z C5E N7A SING 1.387 0.010 1.387 0.010 -B1Z C5R O8R SING 1.421 0.012 1.421 0.012 -B1Z C5R H5R SING 1.089 0.010 0.979 0.020 -B1Z C5R H5RA SING 1.089 0.010 0.979 0.020 -B1Z C60 C61 SING 1.519 0.010 1.519 0.010 -B1Z C60 H60 SING 1.089 0.010 0.970 0.010 -B1Z C60 H60A SING 1.089 0.010 0.970 0.010 -B1Z C61 O62 DOUB 1.237 0.015 1.237 0.015 -B1Z C61 N63 SING 1.324 0.014 1.324 0.014 -B1Z N63 HN63 SING 1.016 0.010 0.881 0.020 -B1Z N63 HN6A SING 1.016 0.010 0.881 0.020 -B1Z C6B C7B DOUB 1.389 0.018 1.389 0.018 -B1Z N7A C8A DOUB 1.311 0.010 1.311 0.010 -B1Z O7A HO7A SING 0.970 0.012 0.847 0.020 -B1Z C7B C8B SING 1.387 0.010 1.387 0.010 -B1Z C7B H7B SING 1.082 0.013 0.941 0.017 -B1Z O7R HO7R SING 0.970 0.012 0.847 0.020 -B1Z C8A N9A SING 1.373 0.010 1.373 0.010 -B1Z C8A H8A SING 1.082 0.013 0.943 0.020 -B1Z O8A HO8A SING 0.970 0.012 0.847 0.020 -B1Z C8B C9B DOUB 1.396 0.010 1.396 0.010 -B1Z O8R HO8R SING 0.970 0.012 0.850 0.020 -B1Z C19 H101 SING 1.089 0.010 0.985 0.017 +B1Z CO N21 SINGLE n 1.89 0.02 1.89 0.02 +B1Z CO N22 SINGLE n 1.89 0.02 1.89 0.02 +B1Z CO N24 SINGLE n 1.89 0.02 1.89 0.02 +B1Z CO N3B SINGLE n 2.07 0.06 2.07 0.06 +B1Z N23 CO SINGLE n 1.89 0.02 1.89 0.02 +B1Z C5A CO SINGLE n 1.88 0.02 1.88 0.02 +B1Z P O2P SINGLE n 1.607 0.0100 1.607 0.0100 +B1Z P O3P SINGLE n 1.584 0.0100 1.584 0.0100 +B1Z P O4P SINGLE n 1.491 0.0100 1.491 0.0100 +B1Z P O5P DOUBLE n 1.491 0.0100 1.491 0.0100 +B1Z C1 C2 SINGLE n 1.560 0.0175 1.560 0.0175 +B1Z C1 C19 SINGLE n 1.525 0.0100 1.525 0.0100 +B1Z C1 C20 SINGLE n 1.517 0.0100 1.517 0.0100 +B1Z C1 N21 SINGLE n 1.482 0.0104 1.482 0.0104 +B1Z C2 C3 SINGLE n 1.563 0.0100 1.563 0.0100 +B1Z C2 C25 SINGLE n 1.530 0.0100 1.530 0.0100 +B1Z C2 C26 SINGLE n 1.558 0.0100 1.558 0.0100 +B1Z C3 C4 SINGLE n 1.518 0.0114 1.518 0.0114 +B1Z C3 C30 SINGLE n 1.550 0.0100 1.550 0.0100 +B1Z C4 C5 DOUBLE n 1.347 0.0200 1.347 0.0200 +B1Z C4 N21 SINGLE n 1.294 0.0168 1.294 0.0168 +B1Z C5 C6 SINGLE n 1.347 0.0200 1.347 0.0200 +B1Z C5 C35 SINGLE n 1.518 0.0100 1.518 0.0100 +B1Z C6 C7 SINGLE n 1.524 0.0126 1.524 0.0126 +B1Z C6 N22 DOUBLE n 1.357 0.0200 1.357 0.0200 +B1Z C7 C8 SINGLE n 1.555 0.0100 1.555 0.0100 +B1Z C7 C36 SINGLE n 1.535 0.0100 1.535 0.0100 +B1Z C7 C37 SINGLE n 1.562 0.0100 1.562 0.0100 +B1Z C8 C9 SINGLE n 1.518 0.0114 1.518 0.0114 +B1Z C8 C41 SINGLE n 1.544 0.0100 1.544 0.0100 +B1Z C9 C10 DOUBLE n 1.369 0.0200 1.369 0.0200 +B1Z C9 N22 SINGLE n 1.355 0.0191 1.355 0.0191 +B1Z N0A C6A SINGLE n 1.332 0.0107 1.332 0.0107 +B1Z C0B C5B SINGLE n 1.510 0.0115 1.510 0.0115 +B1Z C10 C11 SINGLE n 1.369 0.0200 1.369 0.0200 +B1Z C11 C12 SINGLE n 1.524 0.0126 1.524 0.0126 +B1Z C11 N23 DOUBLE n 1.357 0.0200 1.357 0.0200 +B1Z C12 C13 SINGLE n 1.546 0.0100 1.546 0.0100 +B1Z C12 C46 SINGLE n 1.536 0.0103 1.536 0.0103 +B1Z C12 C47 SINGLE n 1.536 0.0103 1.536 0.0103 +B1Z C13 C14 SINGLE n 1.518 0.0114 1.518 0.0114 +B1Z C13 C48 SINGLE n 1.544 0.0100 1.544 0.0100 +B1Z C14 C15 DOUBLE n 1.347 0.0200 1.347 0.0200 +B1Z C14 N23 SINGLE n 1.357 0.0200 1.357 0.0200 +B1Z C15 C16 SINGLE n 1.347 0.0200 1.347 0.0200 +B1Z C15 C53 SINGLE n 1.518 0.0100 1.518 0.0100 +B1Z C16 C17 SINGLE n 1.524 0.0126 1.524 0.0126 +B1Z C16 N24 DOUBLE n 1.294 0.0168 1.294 0.0168 +B1Z C17 C18 SINGLE n 1.562 0.0100 1.562 0.0100 +B1Z C17 C54 SINGLE n 1.543 0.0100 1.543 0.0100 +B1Z C17 C55 SINGLE n 1.543 0.0100 1.543 0.0100 +B1Z C18 C19 SINGLE n 1.533 0.0142 1.533 0.0142 +B1Z C18 C60 SINGLE n 1.540 0.0100 1.540 0.0100 +B1Z C19 N24 SINGLE n 1.473 0.0164 1.473 0.0164 +B1Z C1A C2A SINGLE n 1.530 0.0107 1.530 0.0107 +B1Z C1A O6A SINGLE n 1.423 0.0100 1.423 0.0100 +B1Z C1A N9A SINGLE n 1.462 0.0102 1.462 0.0102 +B1Z N1A C2C DOUBLE y 1.338 0.0100 1.338 0.0100 +B1Z N1A C6A SINGLE y 1.355 0.0106 1.355 0.0106 +B1Z C1B C6B SINGLE n 1.505 0.0114 1.505 0.0114 +B1Z N1B C1R SINGLE n 1.452 0.0111 1.452 0.0111 +B1Z N1B C2B SINGLE y 1.352 0.0114 1.352 0.0114 +B1Z N1B C8B SINGLE y 1.380 0.0127 1.380 0.0127 +B1Z C1P C2P SINGLE n 1.514 0.0173 1.514 0.0173 +B1Z C1P N59 SINGLE n 1.455 0.0100 1.455 0.0100 +B1Z C1R C2R SINGLE n 1.519 0.0100 1.519 0.0100 +B1Z C1R O6R SINGLE n 1.428 0.0100 1.428 0.0100 +B1Z C26 C27 SINGLE n 1.514 0.0112 1.514 0.0112 +B1Z C27 O28 DOUBLE n 1.236 0.0100 1.236 0.0100 +B1Z C27 N29 SINGLE n 1.329 0.0100 1.329 0.0100 +B1Z C2A C3A SINGLE n 1.532 0.0100 1.532 0.0100 +B1Z C2A O7A SINGLE n 1.412 0.0100 1.412 0.0100 +B1Z C2B N3B DOUBLE y 1.311 0.0100 1.311 0.0100 +B1Z C2C N3A SINGLE y 1.329 0.0100 1.329 0.0100 +B1Z C2P C3P SINGLE n 1.511 0.0100 1.511 0.0100 +B1Z C2P O3P SINGLE n 1.452 0.0100 1.452 0.0100 +B1Z O2P C3R SINGLE n 1.421 0.0119 1.421 0.0119 +B1Z C2R C3R SINGLE n 1.531 0.0118 1.531 0.0118 +B1Z C2R O7R SINGLE n 1.412 0.0100 1.412 0.0100 +B1Z C30 C31 SINGLE n 1.533 0.0100 1.533 0.0100 +B1Z C31 C32 SINGLE n 1.515 0.0100 1.515 0.0100 +B1Z C32 O33 DOUBLE n 1.236 0.0100 1.236 0.0100 +B1Z C32 N34 SINGLE n 1.325 0.0100 1.325 0.0100 +B1Z C37 C38 SINGLE n 1.516 0.0100 1.516 0.0100 +B1Z C38 O39 DOUBLE n 1.236 0.0100 1.236 0.0100 +B1Z C38 N40 SINGLE n 1.329 0.0100 1.329 0.0100 +B1Z C3A C4A SINGLE n 1.528 0.0176 1.528 0.0176 +B1Z C3A O8A SINGLE n 1.422 0.0100 1.422 0.0100 +B1Z N3A C4D DOUBLE y 1.344 0.0100 1.344 0.0100 +B1Z N3B C9B SINGLE y 1.395 0.0100 1.395 0.0100 +B1Z C3R C4R SINGLE n 1.527 0.0114 1.527 0.0114 +B1Z C41 C42 SINGLE n 1.533 0.0100 1.533 0.0100 +B1Z C42 C43 SINGLE n 1.515 0.0100 1.515 0.0100 +B1Z C43 O44 DOUBLE n 1.236 0.0100 1.236 0.0100 +B1Z C43 N45 SINGLE n 1.325 0.0100 1.325 0.0100 +B1Z C48 C49 SINGLE n 1.533 0.0100 1.533 0.0100 +B1Z C49 C50 SINGLE n 1.515 0.0100 1.515 0.0100 +B1Z C4A C5A SINGLE n 1.522 0.0168 1.522 0.0168 +B1Z C4A O6A SINGLE n 1.432 0.0160 1.432 0.0160 +B1Z C4B C5B SINGLE y 1.380 0.0100 1.380 0.0100 +B1Z C4B C9B DOUBLE y 1.395 0.0100 1.395 0.0100 +B1Z C4D C5E SINGLE y 1.382 0.0100 1.382 0.0100 +B1Z C4D N9A SINGLE y 1.374 0.0101 1.374 0.0101 +B1Z C4R C5R SINGLE n 1.511 0.0100 1.511 0.0100 +B1Z C4R O6R SINGLE n 1.444 0.0100 1.444 0.0100 +B1Z C50 O51 DOUBLE n 1.236 0.0100 1.236 0.0100 +B1Z C50 N52 SINGLE n 1.325 0.0100 1.325 0.0100 +B1Z C55 C56 SINGLE n 1.533 0.0100 1.533 0.0100 +B1Z C56 C57 SINGLE n 1.510 0.0100 1.510 0.0100 +B1Z C57 O58 DOUBLE n 1.234 0.0183 1.234 0.0183 +B1Z C57 N59 SINGLE n 1.338 0.0100 1.338 0.0100 +B1Z C5B C6B DOUBLE y 1.415 0.0124 1.415 0.0124 +B1Z C5E C6A DOUBLE y 1.407 0.0100 1.407 0.0100 +B1Z C5E N7A SINGLE y 1.388 0.0100 1.388 0.0100 +B1Z C5R O8R SINGLE n 1.418 0.0110 1.418 0.0110 +B1Z C60 C61 SINGLE n 1.520 0.0100 1.520 0.0100 +B1Z C61 O62 DOUBLE n 1.236 0.0100 1.236 0.0100 +B1Z C61 N63 SINGLE n 1.329 0.0100 1.329 0.0100 +B1Z C6B C7B SINGLE y 1.387 0.0100 1.387 0.0100 +B1Z N7A C8A DOUBLE y 1.311 0.0100 1.311 0.0100 +B1Z C7B C8B DOUBLE y 1.391 0.0100 1.391 0.0100 +B1Z C8A N9A SINGLE y 1.371 0.0100 1.371 0.0100 +B1Z C8B C9B SINGLE y 1.403 0.0100 1.403 0.0100 +B1Z C3 H3 SINGLE n 1.092 0.0100 0.985 0.0144 +B1Z C8 H8 SINGLE n 1.092 0.0100 0.993 0.0100 +B1Z N0A HN0A SINGLE n 1.013 0.0120 0.880 0.0200 +B1Z N0A HN0B SINGLE n 1.013 0.0120 0.880 0.0200 +B1Z C0B H0B SINGLE n 1.092 0.0100 0.972 0.0144 +B1Z C0B H0BA SINGLE n 1.092 0.0100 0.972 0.0144 +B1Z C0B H0BB SINGLE n 1.092 0.0100 0.972 0.0144 +B1Z C10 H10 SINGLE n 1.085 0.0150 0.943 0.0200 +B1Z C13 H13 SINGLE n 1.092 0.0100 0.993 0.0100 +B1Z C18 H18 SINGLE n 1.092 0.0100 0.995 0.0100 +B1Z C19 H101 SINGLE n 1.092 0.0100 0.988 0.0162 +B1Z C1A H1A SINGLE n 1.092 0.0100 1.016 0.0200 +B1Z C1B H1B SINGLE n 1.092 0.0100 0.972 0.0144 +B1Z C1B H1BA SINGLE n 1.092 0.0100 0.972 0.0144 +B1Z C1B H1BB SINGLE n 1.092 0.0100 0.972 0.0144 +B1Z C1P H1P SINGLE n 1.092 0.0100 0.986 0.0113 +B1Z C1P H1PA SINGLE n 1.092 0.0100 0.986 0.0113 +B1Z C1R H1R SINGLE n 1.092 0.0100 0.994 0.0114 +B1Z C20 H20 SINGLE n 1.092 0.0100 0.976 0.0200 +B1Z C20 H20A SINGLE n 1.092 0.0100 0.976 0.0200 +B1Z C20 H20B SINGLE n 1.092 0.0100 0.976 0.0200 +B1Z C25 H25 SINGLE n 1.092 0.0100 0.974 0.0132 +B1Z C25 H25A SINGLE n 1.092 0.0100 0.974 0.0132 +B1Z C25 H25B SINGLE n 1.092 0.0100 0.974 0.0132 +B1Z C26 H26 SINGLE n 1.092 0.0100 0.990 0.0100 +B1Z C26 H26A SINGLE n 1.092 0.0100 0.990 0.0100 +B1Z N29 HN29 SINGLE n 1.013 0.0120 0.887 0.0200 +B1Z N29 HN2A SINGLE n 1.013 0.0120 0.887 0.0200 +B1Z C2A H2A SINGLE n 1.092 0.0100 0.987 0.0200 +B1Z C2B H2B SINGLE n 1.085 0.0150 0.939 0.0149 +B1Z C2C H2C SINGLE n 1.085 0.0150 0.946 0.0200 +B1Z C2P H2P SINGLE n 1.092 0.0100 0.994 0.0133 +B1Z C2R H2R SINGLE n 1.092 0.0100 0.991 0.0200 +B1Z C30 H30 SINGLE n 1.092 0.0100 0.985 0.0191 +B1Z C30 H30A SINGLE n 1.092 0.0100 0.985 0.0191 +B1Z C31 H31 SINGLE n 1.092 0.0100 0.968 0.0146 +B1Z C31 H31A SINGLE n 1.092 0.0100 0.968 0.0146 +B1Z N34 HN34 SINGLE n 1.013 0.0120 0.887 0.0200 +B1Z N34 HN3A SINGLE n 1.013 0.0120 0.887 0.0200 +B1Z C35 H35 SINGLE n 1.092 0.0100 0.970 0.0100 +B1Z C35 H35A SINGLE n 1.092 0.0100 0.970 0.0100 +B1Z C35 H35B SINGLE n 1.092 0.0100 0.970 0.0100 +B1Z C36 H36 SINGLE n 1.092 0.0100 0.976 0.0200 +B1Z C36 H36A SINGLE n 1.092 0.0100 0.976 0.0200 +B1Z C36 H36B SINGLE n 1.092 0.0100 0.976 0.0200 +B1Z C37 H37 SINGLE n 1.092 0.0100 0.970 0.0132 +B1Z C37 H37A SINGLE n 1.092 0.0100 0.970 0.0132 +B1Z C3A H3A SINGLE n 1.092 0.0100 0.991 0.0200 +B1Z C3P H3P SINGLE n 1.092 0.0100 0.972 0.0156 +B1Z C3P H3PA SINGLE n 1.092 0.0100 0.972 0.0156 +B1Z C3P H3PB SINGLE n 1.092 0.0100 0.972 0.0156 +B1Z C3R H3R SINGLE n 1.092 0.0100 0.986 0.0150 +B1Z N40 HN40 SINGLE n 1.013 0.0120 0.887 0.0200 +B1Z N40 HN4A SINGLE n 1.013 0.0120 0.887 0.0200 +B1Z C41 H41 SINGLE n 1.092 0.0100 0.985 0.0191 +B1Z C41 H41A SINGLE n 1.092 0.0100 0.985 0.0191 +B1Z C42 H42 SINGLE n 1.092 0.0100 0.968 0.0146 +B1Z C42 H42A SINGLE n 1.092 0.0100 0.968 0.0146 +B1Z N45 HN45 SINGLE n 1.013 0.0120 0.887 0.0200 +B1Z N45 HN4B SINGLE n 1.013 0.0120 0.887 0.0200 +B1Z C46 H46 SINGLE n 1.092 0.0100 0.976 0.0200 +B1Z C46 H46A SINGLE n 1.092 0.0100 0.976 0.0200 +B1Z C46 H46B SINGLE n 1.092 0.0100 0.976 0.0200 +B1Z C47 H47 SINGLE n 1.092 0.0100 0.976 0.0200 +B1Z C47 H47A SINGLE n 1.092 0.0100 0.976 0.0200 +B1Z C47 H47B SINGLE n 1.092 0.0100 0.976 0.0200 +B1Z C48 H48 SINGLE n 1.092 0.0100 0.985 0.0191 +B1Z C48 H48A SINGLE n 1.092 0.0100 0.985 0.0191 +B1Z C49 H49 SINGLE n 1.092 0.0100 0.968 0.0146 +B1Z C49 H49A SINGLE n 1.092 0.0100 0.968 0.0146 +B1Z C4A H4A SINGLE n 1.092 0.0100 0.991 0.0200 +B1Z C4B H4B SINGLE n 1.085 0.0150 0.944 0.0158 +B1Z C4R H4R SINGLE n 1.092 0.0100 0.990 0.0200 +B1Z N52 HN52 SINGLE n 1.013 0.0120 0.887 0.0200 +B1Z N52 HN5A SINGLE n 1.013 0.0120 0.887 0.0200 +B1Z C53 H53 SINGLE n 1.092 0.0100 0.970 0.0100 +B1Z C53 H53A SINGLE n 1.092 0.0100 0.970 0.0100 +B1Z C53 H53B SINGLE n 1.092 0.0100 0.970 0.0100 +B1Z C54 H54 SINGLE n 1.092 0.0100 0.976 0.0200 +B1Z C54 H54A SINGLE n 1.092 0.0100 0.976 0.0200 +B1Z C54 H54B SINGLE n 1.092 0.0100 0.976 0.0200 +B1Z C55 H55 SINGLE n 1.092 0.0100 0.978 0.0105 +B1Z C55 H55A SINGLE n 1.092 0.0100 0.978 0.0105 +B1Z C56 H56 SINGLE n 1.092 0.0100 0.968 0.0146 +B1Z C56 H56A SINGLE n 1.092 0.0100 0.968 0.0146 +B1Z N59 HN59 SINGLE n 1.013 0.0120 0.874 0.0200 +B1Z C5A H5AA SINGLE n 1.092 0.0100 0.945 0.0129 +B1Z C5A H5AB SINGLE n 1.092 0.0100 0.945 0.0129 +B1Z C5R H5R SINGLE n 1.092 0.0100 0.979 0.0200 +B1Z C5R H5RA SINGLE n 1.092 0.0100 0.979 0.0200 +B1Z C60 H60 SINGLE n 1.092 0.0100 0.975 0.0153 +B1Z C60 H60A SINGLE n 1.092 0.0100 0.975 0.0153 +B1Z N63 HN63 SINGLE n 1.013 0.0120 0.887 0.0200 +B1Z N63 HN6A SINGLE n 1.013 0.0120 0.887 0.0200 +B1Z O7A HO7A SINGLE n 0.972 0.0180 0.839 0.0200 +B1Z C7B H7B SINGLE n 1.085 0.0150 0.954 0.0153 +B1Z O7R HO7R SINGLE n 0.972 0.0180 0.839 0.0200 +B1Z C8A H8A SINGLE n 1.085 0.0150 0.942 0.0168 +B1Z O8A HO8A SINGLE n 0.972 0.0180 0.839 0.0200 +B1Z O8R HO8R SINGLE n 0.972 0.0180 0.846 0.0200 loop_ _chem_comp_angle.comp_id @@ -471,447 +684,431 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -B1Z O2P P O3P 104.691 1.92 -B1Z O2P P O4P 107.644 0.59 -B1Z O2P P O5P 110.780 1.70 -B1Z O3P P O4P 107.849 3.00 -B1Z O3P P O5P 111.691 3.00 -B1Z O4P P O5P 113.349 1.39 -B1Z N21 CO N22 90.000 3.00 -B1Z N21 CO N22 180.000 3.00 -B1Z N21 CO N24 90.000 3.00 -B1Z N21 CO N24 180.000 3.00 -B1Z N21 CO N3B 90.000 3.00 -B1Z N21 CO N3B 180.000 3.00 -B1Z N21 CO N23 90.000 3.00 -B1Z N21 CO N23 180.000 3.00 -B1Z N21 CO C5A 90.000 3.00 -B1Z N21 CO C5A 180.000 3.00 -B1Z N22 CO N24 90.000 3.00 -B1Z N22 CO N24 180.000 3.00 -B1Z N22 CO N3B 90.000 3.00 -B1Z N22 CO N3B 180.000 3.00 -B1Z N22 CO N23 90.000 3.00 -B1Z N22 CO N23 180.000 3.00 -B1Z N22 CO C5A 90.000 3.00 -B1Z N22 CO C5A 180.000 3.00 -B1Z N24 CO N3B 90.000 3.00 -B1Z N24 CO N3B 180.000 3.00 -B1Z N24 CO N23 90.000 3.00 -B1Z N24 CO N23 180.000 3.00 -B1Z N24 CO C5A 90.000 3.00 -B1Z N24 CO C5A 180.000 3.00 -B1Z N3B CO N23 90.000 3.00 -B1Z N3B CO N23 180.000 3.00 -B1Z N3B CO C5A 90.000 3.00 -B1Z N3B CO C5A 180.000 3.00 -B1Z N23 CO C5A 90.000 3.00 -B1Z N23 CO C5A 180.000 3.00 -B1Z C2 C1 C19 119.114 0.59 -B1Z C2 C1 C20 113.419 0.14 -B1Z C2 C1 N21 104.683 3.00 -B1Z C19 C1 C20 109.432 0.47 -B1Z C19 C1 N21 104.683 3.00 -B1Z C20 C1 N21 110.725 2.74 -B1Z C1 C2 C3 101.480 0.49 -B1Z C1 C2 C25 113.427 3.00 -B1Z C1 C2 C26 113.588 2.91 -B1Z C3 C2 C25 114.171 0.94 -B1Z C3 C2 C26 113.588 2.91 -B1Z C25 C2 C26 110.548 2.31 -B1Z C2 C3 C4 106.245 3.00 -B1Z C2 C3 C30 118.724 0.17 -B1Z C2 C3 H3 108.352 1.09 -B1Z C4 C3 C30 109.959 2.22 -B1Z C4 C3 H3 109.471 0.72 -B1Z C30 C3 H3 109.664 1.26 -B1Z C3 C4 C5 124.299 2.41 -B1Z C3 C4 N21 115.185 0.72 -B1Z C5 C4 N21 120.516 3.00 -B1Z C4 C5 C6 119.502 2.47 -B1Z C4 C5 C35 119.032 2.43 -B1Z C6 C5 C35 121.466 2.38 -B1Z C5 C6 C7 124.831 1.50 -B1Z C5 C6 N22 121.453 1.72 -B1Z C7 C6 N22 113.715 1.77 -B1Z C6 C7 C8 100.574 0.32 -B1Z C6 C7 C36 111.591 3.00 -B1Z C6 C7 C37 111.867 3.00 -B1Z C8 C7 C36 112.095 3.00 -B1Z C8 C7 C37 113.588 2.91 -B1Z C36 C7 C37 110.548 2.31 -B1Z C7 C8 C9 100.895 0.72 -B1Z C7 C8 C41 114.775 2.21 -B1Z C7 C8 H8 110.386 0.51 -B1Z C9 C8 C41 109.527 1.88 -B1Z C9 C8 H8 110.427 0.54 -B1Z C41 C8 H8 109.664 1.26 -B1Z C8 C9 C10 126.858 3.00 -B1Z C8 C9 N22 113.430 1.77 -B1Z C10 C9 N22 119.712 1.23 -B1Z C6A N0A HN0A 119.946 2.53 -B1Z C6A N0A HN0B 119.946 2.53 -B1Z HN0A N0A HN0B 120.108 3.00 -B1Z C5B C0B H0B 109.537 0.56 -B1Z C5B C0B H0BA 109.537 0.56 -B1Z C5B C0B H0BB 109.537 0.56 -B1Z H0B C0B H0BA 109.112 2.51 -B1Z H0B C0B H0BB 109.112 2.51 -B1Z H0BA C0B H0BB 109.112 2.51 -B1Z C9 C10 C11 124.051 0.40 -B1Z C9 C10 H10 117.953 0.19 -B1Z C11 C10 H10 117.996 0.21 -B1Z C10 C11 C12 124.038 1.14 -B1Z C10 C11 N23 119.712 1.23 -B1Z C12 C11 N23 116.250 1.77 -B1Z C11 C12 C13 100.726 0.36 -B1Z C11 C12 C46 110.820 3.00 -B1Z C11 C12 C47 110.820 3.00 -B1Z C13 C12 C46 112.358 3.00 -B1Z C13 C12 C47 112.358 3.00 -B1Z C46 C12 C47 109.178 0.88 -B1Z C12 C13 C14 101.300 0.72 -B1Z C12 C13 C48 115.408 2.91 -B1Z C12 C13 H13 110.437 0.71 -B1Z C14 C13 C48 108.260 1.43 -B1Z C14 C13 H13 110.494 0.76 -B1Z C48 C13 H13 109.664 1.26 -B1Z C13 C14 C15 123.519 1.28 -B1Z C13 C14 N23 115.212 1.77 -B1Z C15 C14 N23 121.269 1.72 -B1Z C14 C15 C16 120.426 0.62 -B1Z C14 C15 C53 119.115 0.85 -B1Z C16 C15 C53 120.459 0.30 -B1Z C15 C16 C17 124.289 0.11 -B1Z C15 C16 N24 120.331 3.00 -B1Z C17 C16 N24 115.380 0.72 -B1Z C16 C17 C18 100.810 0.31 -B1Z C16 C17 C54 107.577 0.56 -B1Z C16 C17 C55 115.576 0.99 -B1Z C18 C17 C54 112.043 0.56 -B1Z C18 C17 C55 110.837 0.89 -B1Z C54 C17 C55 109.746 1.09 -B1Z C17 C18 C19 102.764 0.45 -B1Z C17 C18 C60 113.588 2.91 -B1Z C17 C18 H18 107.877 0.36 -B1Z C19 C18 C60 113.588 2.91 -B1Z C19 C18 H18 107.860 0.40 -B1Z C60 C18 H18 108.594 1.70 -B1Z C1 C19 C18 121.273 0.70 -B1Z C1 C19 N24 104.683 3.00 -B1Z C1 C19 H101 108.656 0.35 -B1Z C18 C19 N24 104.683 3.00 -B1Z C18 C19 H101 108.662 0.36 -B1Z N24 C19 H101 110.311 1.43 -B1Z C2A C1A O6A 106.156 1.03 -B1Z C2A C1A N9A 114.024 1.31 -B1Z C2A C1A H1A 109.401 1.44 -B1Z O6A C1A N9A 108.338 1.12 -B1Z O6A C1A H1A 109.745 1.03 -B1Z N9A C1A H1A 109.197 1.34 -B1Z C2C N1A C6A 118.571 0.72 -B1Z C6B C1B H1B 109.537 0.56 -B1Z C6B C1B H1BA 109.537 0.56 -B1Z C6B C1B H1BB 109.537 0.56 -B1Z H1B C1B H1BA 109.112 2.51 -B1Z H1B C1B H1BB 109.112 2.51 -B1Z H1BA C1B H1BB 109.112 2.51 -B1Z C1R N1B C2B 134.584 1.68 -B1Z C1R N1B C8B 118.758 2.63 -B1Z C2B N1B C8B 106.659 1.93 -B1Z C2P C1P N59 111.811 2.92 -B1Z C2P C1P H1P 109.036 0.14 -B1Z C2P C1P H1PA 109.036 0.14 -B1Z N59 C1P H1P 109.193 0.34 -B1Z N59 C1P H1PA 109.193 0.34 -B1Z H1P C1P H1PA 108.043 0.74 -B1Z N1B C1R C2R 113.849 1.39 -B1Z N1B C1R O6R 108.408 1.03 -B1Z N1B C1R H1R 109.076 0.99 -B1Z C2R C1R O6R 106.156 1.03 -B1Z C2R C1R H1R 109.401 1.44 -B1Z O6R C1R H1R 109.745 1.03 -B1Z C1 C20 H20 109.460 3.00 -B1Z C1 C20 H20A 109.460 3.00 -B1Z C1 C20 H20B 109.460 3.00 -B1Z H20 C20 H20A 109.430 1.08 -B1Z H20 C20 H20B 109.430 1.08 -B1Z H20A C20 H20B 109.430 1.08 -B1Z CO N21 C1 119.286 3.00 -B1Z CO N21 C4 119.510 3.00 -B1Z C1 N21 C4 121.204 3.00 -B1Z CO N22 C6 119.510 3.00 -B1Z CO N22 C9 118.842 3.00 -B1Z C6 N22 C9 121.649 3.00 -B1Z C11 N23 C14 121.833 3.00 -B1Z C11 N23 CO 118.842 3.00 -B1Z C14 N23 CO 119.325 3.00 -B1Z CO N24 C16 119.325 3.00 -B1Z CO N24 C19 119.378 3.00 -B1Z C16 N24 C19 121.297 3.00 -B1Z C2 C25 H25 109.472 3.00 -B1Z C2 C25 H25A 109.472 3.00 -B1Z C2 C25 H25B 109.472 3.00 -B1Z H25 C25 H25A 109.335 1.49 -B1Z H25 C25 H25B 109.335 1.49 -B1Z H25A C25 H25B 109.335 1.49 -B1Z C2 C26 C27 112.870 2.69 -B1Z C2 C26 H26 108.431 3.00 -B1Z C2 C26 H26A 108.431 3.00 -B1Z C27 C26 H26 108.365 0.13 -B1Z C27 C26 H26A 108.365 0.13 -B1Z H26 C26 H26A 107.442 3.00 -B1Z C26 C27 O28 121.003 1.83 -B1Z C26 C27 N29 116.694 1.89 -B1Z O28 C27 N29 122.303 1.02 -B1Z C27 N29 HN29 119.962 2.39 -B1Z C27 N29 HN2A 119.962 2.39 -B1Z HN29 N29 HN2A 120.075 3.00 -B1Z C1A C2A C3A 101.441 0.80 -B1Z C1A C2A O7A 111.210 2.70 -B1Z C1A C2A H2A 110.694 1.69 -B1Z C3A C2A O7A 113.332 2.48 -B1Z C3A C2A H2A 110.226 1.38 -B1Z O7A C2A H2A 110.132 1.80 -B1Z N1B C2B N3B 107.438 3.00 -B1Z N1B C2B H2B 126.423 0.50 -B1Z N3B C2B H2B 126.138 2.26 -B1Z N1A C2C N3A 129.291 0.82 -B1Z N1A C2C H2C 115.425 1.14 -B1Z N3A C2C H2C 115.284 0.77 -B1Z C1P C2P C3P 112.355 1.98 -B1Z C1P C2P O3P 109.228 3.00 -B1Z C1P C2P H2P 108.670 1.72 -B1Z C3P C2P O3P 107.774 2.22 -B1Z C3P C2P H2P 109.382 1.06 -B1Z O3P C2P H2P 109.226 1.67 -B1Z P O2P C3R 121.545 1.87 -B1Z C1R C2R C3R 101.217 1.06 -B1Z C1R C2R O7R 111.210 2.70 -B1Z C1R C2R H2R 110.694 1.69 -B1Z C3R C2R O7R 112.075 2.88 -B1Z C3R C2R H2R 110.446 1.69 -B1Z O7R C2R H2R 110.132 1.80 -B1Z C3 C30 C31 114.118 1.67 -B1Z C3 C30 H30 108.777 0.45 -B1Z C3 C30 H30A 108.777 0.45 -B1Z C31 C30 H30 108.726 0.38 -B1Z C31 C30 H30A 108.726 0.38 -B1Z H30 C30 H30A 107.566 0.73 -B1Z C30 C31 C32 113.694 3.00 -B1Z C30 C31 H31 108.808 0.70 -B1Z C30 C31 H31A 108.808 0.70 -B1Z C32 C31 H31 109.055 0.74 -B1Z C32 C31 H31A 109.055 0.74 -B1Z H31 C31 H31A 107.799 1.12 -B1Z C31 C32 O33 121.134 1.16 -B1Z C31 C32 N34 116.370 1.80 -B1Z O33 C32 N34 122.496 1.02 -B1Z C32 N34 HN34 119.962 2.39 -B1Z C32 N34 HN3A 119.962 2.39 -B1Z HN34 N34 HN3A 120.075 3.00 -B1Z C5 C35 H35 109.470 3.00 -B1Z C5 C35 H35A 109.470 3.00 -B1Z C5 C35 H35B 109.470 3.00 -B1Z H35 C35 H35A 109.112 2.51 -B1Z H35 C35 H35B 109.112 2.51 -B1Z H35A C35 H35B 109.112 2.51 -B1Z C7 C36 H36 109.458 3.00 -B1Z C7 C36 H36A 109.458 3.00 -B1Z C7 C36 H36B 109.458 3.00 -B1Z H36 C36 H36A 109.335 1.49 -B1Z H36 C36 H36B 109.335 1.49 -B1Z H36A C36 H36B 109.335 1.49 -B1Z C7 C37 C38 112.870 2.69 -B1Z C7 C37 H37 108.281 0.16 -B1Z C7 C37 H37A 108.281 0.16 -B1Z C38 C37 H37 108.365 0.13 -B1Z C38 C37 H37A 108.365 0.13 -B1Z H37 C37 H37A 107.442 3.00 -B1Z C37 C38 O39 121.003 1.83 -B1Z C37 C38 N40 116.694 1.89 -B1Z O39 C38 N40 122.303 1.02 -B1Z C2A C3A C4A 107.156 3.00 -B1Z C2A C3A O8A 110.101 2.91 -B1Z C2A C3A H3A 110.997 1.56 -B1Z C4A C3A O8A 112.249 1.52 -B1Z C4A C3A H3A 110.303 0.84 -B1Z O8A C3A H3A 110.556 1.72 -B1Z C2C N3A C4D 110.712 0.76 -B1Z CO N3B C2B 126.218 3.00 -B1Z CO N3B C9B 126.218 3.00 -B1Z C2B N3B C9B 107.564 3.00 -B1Z C2P C3P H3P 109.475 3.00 -B1Z C2P C3P H3PA 109.475 3.00 -B1Z C2P C3P H3PB 109.475 3.00 -B1Z H3P C3P H3PA 109.443 0.90 -B1Z H3P C3P H3PB 109.443 0.90 -B1Z H3PA C3P H3PB 109.443 0.90 -B1Z P O3P C2P 121.443 1.22 -B1Z O2P C3R C2R 112.040 1.52 -B1Z O2P C3R C4R 110.659 0.57 -B1Z O2P C3R H3R 111.562 1.62 -B1Z C2R C3R C4R 101.843 1.14 -B1Z C2R C3R H3R 110.446 1.69 -B1Z C4R C3R H3R 110.927 1.43 -B1Z C38 N40 HN40 119.962 2.39 -B1Z C38 N40 HN4A 119.962 2.39 -B1Z HN40 N40 HN4A 120.075 3.00 -B1Z C8 C41 C42 114.118 1.67 -B1Z C8 C41 H41 108.777 0.45 -B1Z C8 C41 H41A 108.777 0.45 -B1Z C42 C41 H41 108.726 0.38 -B1Z C42 C41 H41A 108.726 0.38 -B1Z H41 C41 H41A 107.566 0.73 -B1Z C41 C42 C43 113.694 3.00 -B1Z C41 C42 H42 108.808 0.70 -B1Z C41 C42 H42A 108.808 0.70 -B1Z C43 C42 H42 109.055 0.74 -B1Z C43 C42 H42A 109.055 0.74 -B1Z H42 C42 H42A 107.799 1.12 -B1Z C42 C43 O44 121.134 1.16 -B1Z C42 C43 N45 116.370 1.80 -B1Z O44 C43 N45 122.496 1.02 -B1Z C43 N45 HN45 119.962 2.39 -B1Z C43 N45 HN4B 119.962 2.39 -B1Z HN45 N45 HN4B 120.075 3.00 -B1Z C12 C46 H46 109.465 3.00 -B1Z C12 C46 H46A 109.465 3.00 -B1Z C12 C46 H46B 109.465 3.00 -B1Z H46 C46 H46A 109.335 1.49 -B1Z H46 C46 H46B 109.335 1.49 -B1Z H46A C46 H46B 109.335 1.49 -B1Z C12 C47 H47 109.465 3.00 -B1Z C12 C47 H47A 109.465 3.00 -B1Z C12 C47 H47B 109.465 3.00 -B1Z H47 C47 H47A 109.335 1.49 -B1Z H47 C47 H47B 109.335 1.49 -B1Z H47A C47 H47B 109.335 1.49 -B1Z C13 C48 C49 114.118 1.67 -B1Z C13 C48 H48 108.777 0.45 -B1Z C13 C48 H48A 108.777 0.45 -B1Z C49 C48 H48 108.726 0.38 -B1Z C49 C48 H48A 108.726 0.38 -B1Z H48 C48 H48A 107.566 0.73 -B1Z C48 C49 C50 113.694 3.00 -B1Z C48 C49 H49 108.808 0.70 -B1Z C48 C49 H49A 108.808 0.70 -B1Z C50 C49 H49 109.055 0.74 -B1Z C50 C49 H49A 109.055 0.74 -B1Z H49 C49 H49A 107.799 1.12 -B1Z C3A C4A C5A 113.588 2.91 -B1Z C3A C4A O6A 105.508 3.00 -B1Z C3A C4A H4A 110.612 2.16 -B1Z C5A C4A O6A 108.949 1.94 -B1Z C5A C4A H4A 108.336 2.00 -B1Z O6A C4A H4A 109.364 0.77 -B1Z C5B C4B C9B 119.827 1.12 -B1Z C5B C4B H4B 119.846 0.78 -B1Z C9B C4B H4B 120.327 0.36 -B1Z N3A C4D C5E 126.900 0.74 -B1Z N3A C4D N9A 127.251 0.87 -B1Z C5E C4D N9A 105.849 0.44 -B1Z P O4P H102 111.482 3.00 -B1Z C3R C4R C5R 114.932 1.46 -B1Z C3R C4R O6R 105.616 1.12 -B1Z C3R C4R H4R 109.073 0.91 -B1Z C5R C4R O6R 109.403 1.12 -B1Z C5R C4R H4R 108.898 1.24 -B1Z O6R C4R H4R 108.897 0.73 -B1Z C49 C50 O51 121.134 1.16 -B1Z C49 C50 N52 116.370 1.80 -B1Z O51 C50 N52 122.496 1.02 -B1Z C50 N52 HN52 119.962 2.39 -B1Z C50 N52 HN5A 119.962 2.39 -B1Z HN52 N52 HN5A 120.075 3.00 -B1Z C15 C53 H53 109.470 3.00 -B1Z C15 C53 H53A 109.470 3.00 -B1Z C15 C53 H53B 109.470 3.00 -B1Z H53 C53 H53A 109.112 2.51 -B1Z H53 C53 H53B 109.112 2.51 -B1Z H53A C53 H53B 109.112 2.51 -B1Z C17 C54 H54 109.458 3.00 -B1Z C17 C54 H54A 109.458 3.00 -B1Z C17 C54 H54B 109.458 3.00 -B1Z H54 C54 H54A 109.335 1.49 -B1Z H54 C54 H54B 109.335 1.49 -B1Z H54A C54 H54B 109.335 1.49 -B1Z C17 C55 C56 112.520 2.94 -B1Z C17 C55 H55 108.541 0.39 -B1Z C17 C55 H55A 108.541 0.39 -B1Z C56 C55 H55 108.384 0.14 -B1Z C56 C55 H55A 108.384 0.14 -B1Z H55 C55 H55A 107.484 0.64 -B1Z C55 C56 C57 112.940 3.00 -B1Z C55 C56 H56 109.514 3.00 -B1Z C55 C56 H56A 109.514 3.00 -B1Z C57 C56 H56 108.816 1.12 -B1Z C57 C56 H56A 108.816 1.12 -B1Z H56 C56 H56A 107.799 1.12 -B1Z C56 C57 O58 121.928 1.13 -B1Z C56 C57 N59 116.395 0.88 -B1Z O58 C57 N59 121.677 0.98 -B1Z C1P N59 C57 122.189 0.38 -B1Z C1P N59 HN59 118.890 0.77 -B1Z C57 N59 HN59 118.921 2.69 -B1Z C4A C5A CO 116.281 3.00 -B1Z C4A C5A H5AA 109.372 1.14 -B1Z C4A C5A H5AB 109.372 1.14 -B1Z CO C5A H5AA 110.566 3.00 -B1Z CO C5A H5AB 110.566 3.00 -B1Z H5AA C5A H5AB 106.644 1.91 -B1Z C0B C5B C4B 119.606 2.66 -B1Z C0B C5B C6B 120.841 1.64 -B1Z C4B C5B C6B 119.553 0.50 -B1Z C4D C5E C6A 117.112 0.71 -B1Z C4D C5E N7A 110.769 0.49 -B1Z C6A C5E N7A 132.120 0.78 -B1Z C4R C5R O8R 111.386 2.14 -B1Z C4R C5R H5R 109.309 1.09 -B1Z C4R C5R H5RA 109.309 1.09 -B1Z O8R C5R H5R 109.300 1.07 -B1Z O8R C5R H5RA 109.300 1.07 -B1Z H5R C5R H5RA 108.237 1.64 -B1Z C18 C60 C61 112.870 2.69 -B1Z C18 C60 H60 109.252 0.21 -B1Z C18 C60 H60A 109.252 0.21 -B1Z C61 C60 H60 109.204 0.22 -B1Z C61 C60 H60A 109.204 0.22 -B1Z H60 C60 H60A 107.728 1.29 -B1Z C60 C61 O62 120.633 1.54 -B1Z C60 C61 N63 116.898 1.36 -B1Z O62 C61 N63 122.469 1.02 -B1Z C61 N63 HN63 119.962 2.39 -B1Z C61 N63 HN6A 119.962 2.39 -B1Z HN63 N63 HN6A 120.075 3.00 -B1Z N0A C6A N1A 118.917 2.17 -B1Z N0A C6A C5E 123.670 0.99 -B1Z N1A C6A C5E 117.413 0.75 -B1Z C1A O6A C4A 107.296 3.00 -B1Z C1B C6B C5B 120.509 1.64 -B1Z C1B C6B C7B 119.274 2.66 -B1Z C5B C6B C7B 120.217 0.89 -B1Z C1R O6R C4R 109.854 0.92 -B1Z C5E N7A C8A 103.652 0.57 -B1Z C2A O7A HO7A 109.481 3.00 -B1Z C6B C7B C8B 118.115 1.24 -B1Z C6B C7B H7B 120.503 0.78 -B1Z C8B C7B H7B 121.382 0.57 -B1Z C2R O7R HO7R 109.481 3.00 -B1Z N7A C8A N9A 113.652 0.90 -B1Z N7A C8A H8A 123.307 1.03 -B1Z N9A C8A H8A 123.041 0.93 -B1Z C3A O8A HO8A 108.965 3.00 -B1Z N1B C8B C7B 127.471 3.00 -B1Z N1B C8B C9B 110.819 3.00 -B1Z C7B C8B C9B 121.710 1.01 -B1Z C5R O8R HO8R 109.099 2.67 -B1Z C1A N9A C4D 127.080 1.87 -B1Z C1A N9A C8A 126.842 1.81 -B1Z C4D N9A C8A 106.078 0.56 -B1Z N3B C9B C4B 131.902 2.02 -B1Z N3B C9B C8B 107.520 0.14 -B1Z C4B C9B C8B 120.578 1.02 +B1Z CO N21 C1 125.9360 5.0 +B1Z CO N21 C4 125.9360 5.0 +B1Z CO N22 C6 125.6290 5.0 +B1Z CO N22 C9 125.6290 5.0 +B1Z CO N24 C16 125.9360 5.0 +B1Z CO N24 C19 125.9360 5.0 +B1Z CO N3B C2B 127.3705 5.0 +B1Z CO N3B C9B 127.3705 5.0 +B1Z CO N23 C11 125.6290 5.0 +B1Z CO N23 C14 125.6290 5.0 +B1Z CO C5A C4A 109.47 5.0 +B1Z CO C5A H5AA 109.47 5.0 +B1Z CO C5A H5AB 109.47 5.0 +B1Z O2P P O3P 99.698 1.50 +B1Z O2P P O4P 109.493 3.00 +B1Z O2P P O5P 109.493 3.00 +B1Z O3P P O4P 108.942 3.00 +B1Z O3P P O5P 108.942 3.00 +B1Z O4P P O5P 118.304 1.50 +B1Z C2 C1 C19 114.334 3.00 +B1Z C2 C1 C20 113.530 3.00 +B1Z C2 C1 N21 104.755 3.00 +B1Z C19 C1 C20 111.229 3.00 +B1Z C19 C1 N21 108.813 3.00 +B1Z C20 C1 N21 110.055 3.00 +B1Z C1 C2 C3 104.595 3.00 +B1Z C1 C2 C25 113.530 3.00 +B1Z C1 C2 C26 113.530 3.00 +B1Z C3 C2 C25 114.132 1.50 +B1Z C3 C2 C26 107.144 1.50 +B1Z C25 C2 C26 110.191 1.50 +B1Z C2 C3 C4 103.889 3.00 +B1Z C2 C3 C30 118.950 1.50 +B1Z C2 C3 H3 108.277 1.50 +B1Z C4 C3 C30 111.549 3.00 +B1Z C4 C3 H3 111.033 3.00 +B1Z C30 C3 H3 109.515 1.50 +B1Z C3 C4 C5 124.518 3.00 +B1Z C3 C4 N21 112.289 2.95 +B1Z C5 C4 N21 123.194 3.00 +B1Z C4 C5 C6 122.150 3.00 +B1Z C4 C5 C35 118.925 1.50 +B1Z C6 C5 C35 118.925 1.50 +B1Z C5 C6 C7 124.721 3.00 +B1Z C5 C6 N22 123.098 1.50 +B1Z C7 C6 N22 112.181 1.50 +B1Z C6 C7 C8 103.889 3.00 +B1Z C6 C7 C36 110.864 1.70 +B1Z C6 C7 C37 111.549 3.00 +B1Z C8 C7 C36 111.605 1.50 +B1Z C8 C7 C37 106.147 3.00 +B1Z C36 C7 C37 110.778 1.50 +B1Z C7 C8 C9 103.889 3.00 +B1Z C7 C8 C41 114.479 1.67 +B1Z C7 C8 H8 110.439 1.50 +B1Z C9 C8 C41 111.549 3.00 +B1Z C9 C8 H8 111.033 3.00 +B1Z C41 C8 H8 109.515 1.50 +B1Z C8 C9 C10 123.392 3.00 +B1Z C8 C9 N22 113.183 1.78 +B1Z C10 C9 N22 123.425 3.00 +B1Z C6A N0A HN0A 119.818 3.00 +B1Z C6A N0A HN0B 119.818 3.00 +B1Z HN0A N0A HN0B 120.363 3.00 +B1Z C5B C0B H0B 109.570 1.50 +B1Z C5B C0B H0BA 109.570 1.50 +B1Z C5B C0B H0BB 109.570 1.50 +B1Z H0B C0B H0BA 109.334 1.91 +B1Z H0B C0B H0BB 109.334 1.91 +B1Z H0BA C0B H0BB 109.334 1.91 +B1Z C9 C10 C11 124.283 3.00 +B1Z C9 C10 H10 117.859 2.75 +B1Z C11 C10 H10 117.859 2.75 +B1Z C10 C11 C12 122.652 2.57 +B1Z C10 C11 N23 123.534 3.00 +B1Z C12 C11 N23 113.814 1.50 +B1Z C11 C12 C13 103.889 3.00 +B1Z C11 C12 C46 110.864 1.70 +B1Z C11 C12 C47 110.864 1.70 +B1Z C13 C12 C46 112.404 3.00 +B1Z C13 C12 C47 112.404 3.00 +B1Z C46 C12 C47 109.315 1.50 +B1Z C12 C13 C14 103.889 3.00 +B1Z C12 C13 C48 115.886 3.00 +B1Z C12 C13 H13 110.273 1.50 +B1Z C14 C13 C48 111.549 3.00 +B1Z C14 C13 H13 111.033 3.00 +B1Z C48 C13 H13 109.515 1.50 +B1Z C13 C14 C15 124.895 3.00 +B1Z C13 C14 N23 111.833 1.78 +B1Z C15 C14 N23 123.272 1.50 +B1Z C14 C15 C16 122.150 3.00 +B1Z C14 C15 C53 118.925 1.50 +B1Z C16 C15 C53 118.925 1.50 +B1Z C15 C16 C17 124.518 3.00 +B1Z C15 C16 N24 123.194 3.00 +B1Z C17 C16 N24 112.289 2.95 +B1Z C16 C17 C18 103.889 3.00 +B1Z C16 C17 C54 110.864 1.70 +B1Z C16 C17 C55 111.549 3.00 +B1Z C18 C17 C54 111.996 1.50 +B1Z C18 C17 C55 110.822 1.50 +B1Z C54 C17 C55 109.774 1.50 +B1Z C17 C18 C19 104.595 3.00 +B1Z C17 C18 C60 115.816 1.50 +B1Z C17 C18 H18 107.985 1.50 +B1Z C19 C18 C60 114.226 3.00 +B1Z C19 C18 H18 107.700 2.40 +B1Z C60 C18 H18 108.011 1.50 +B1Z C1 C19 C18 114.334 3.00 +B1Z C1 C19 N24 108.813 3.00 +B1Z C1 C19 H101 108.123 1.50 +B1Z C18 C19 N24 104.755 3.00 +B1Z C18 C19 H101 110.152 2.22 +B1Z N24 C19 H101 110.121 1.50 +B1Z C2A C1A O6A 106.114 1.65 +B1Z C2A C1A N9A 113.380 2.77 +B1Z C2A C1A H1A 109.222 1.50 +B1Z O6A C1A N9A 108.577 1.50 +B1Z O6A C1A H1A 109.833 2.53 +B1Z N9A C1A H1A 109.411 1.50 +B1Z C2C N1A C6A 118.603 1.50 +B1Z C6B C1B H1B 109.570 1.50 +B1Z C6B C1B H1BA 109.570 1.50 +B1Z C6B C1B H1BB 109.570 1.50 +B1Z H1B C1B H1BA 109.334 1.91 +B1Z H1B C1B H1BB 109.334 1.91 +B1Z H1BA C1B H1BB 109.334 1.91 +B1Z C1R N1B C2B 126.845 3.00 +B1Z C1R N1B C8B 126.742 3.00 +B1Z C2B N1B C8B 106.414 1.50 +B1Z C2P C1P N59 112.555 3.00 +B1Z C2P C1P H1P 108.903 1.50 +B1Z C2P C1P H1PA 108.903 1.50 +B1Z N59 C1P H1P 108.796 1.50 +B1Z N59 C1P H1PA 108.796 1.50 +B1Z H1P C1P H1PA 108.043 1.50 +B1Z N1B C1R C2R 113.836 2.21 +B1Z N1B C1R O6R 108.593 1.50 +B1Z N1B C1R H1R 109.130 1.50 +B1Z C2R C1R O6R 106.114 1.65 +B1Z C2R C1R H1R 109.222 1.50 +B1Z O6R C1R H1R 109.833 2.53 +B1Z C1 C20 H20 109.484 1.50 +B1Z C1 C20 H20A 109.484 1.50 +B1Z C1 C20 H20B 109.484 1.50 +B1Z H20 C20 H20A 109.496 2.13 +B1Z H20 C20 H20B 109.496 2.13 +B1Z H20A C20 H20B 109.496 2.13 +B1Z C1 N21 C4 108.128 3.00 +B1Z C6 N22 C9 108.742 1.50 +B1Z C11 N23 C14 108.742 1.50 +B1Z C16 N24 C19 108.128 3.00 +B1Z C2 C25 H25 109.469 1.50 +B1Z C2 C25 H25A 109.469 1.50 +B1Z C2 C25 H25B 109.469 1.50 +B1Z H25 C25 H25A 109.332 1.58 +B1Z H25 C25 H25B 109.332 1.58 +B1Z H25A C25 H25B 109.332 1.58 +B1Z C2 C26 C27 115.051 1.50 +B1Z C2 C26 H26 108.507 1.50 +B1Z C2 C26 H26A 108.507 1.50 +B1Z C27 C26 H26 108.462 1.50 +B1Z C27 C26 H26A 108.462 1.50 +B1Z H26 C26 H26A 107.490 1.50 +B1Z C26 C27 O28 121.175 2.80 +B1Z C26 C27 N29 116.762 3.00 +B1Z O28 C27 N29 122.063 1.50 +B1Z C27 N29 HN29 119.975 1.50 +B1Z C27 N29 HN2A 119.975 1.50 +B1Z HN29 N29 HN2A 120.050 3.00 +B1Z C1A C2A C3A 101.406 1.50 +B1Z C1A C2A O7A 110.814 3.00 +B1Z C1A C2A H2A 110.342 1.91 +B1Z C3A C2A O7A 112.677 3.00 +B1Z C3A C2A H2A 110.788 1.91 +B1Z O7A C2A H2A 110.904 1.50 +B1Z N1B C2B N3B 112.636 1.50 +B1Z N1B C2B H2B 122.941 3.00 +B1Z N3B C2B H2B 124.423 1.50 +B1Z N1A C2C N3A 129.210 1.50 +B1Z N1A C2C H2C 115.363 1.50 +B1Z N3A C2C H2C 115.427 1.50 +B1Z C1P C2P C3P 112.612 3.00 +B1Z C1P C2P O3P 108.543 3.00 +B1Z C1P C2P H2P 108.403 3.00 +B1Z C3P C2P O3P 109.010 1.50 +B1Z C3P C2P H2P 109.577 1.50 +B1Z O3P C2P H2P 109.940 1.50 +B1Z P O2P C3R 121.082 1.50 +B1Z C1R C2R C3R 101.348 1.50 +B1Z C1R C2R O7R 110.814 3.00 +B1Z C1R C2R H2R 110.342 1.91 +B1Z C3R C2R O7R 112.059 3.00 +B1Z C3R C2R H2R 110.368 2.92 +B1Z O7R C2R H2R 110.904 1.50 +B1Z C3 C30 C31 114.209 3.00 +B1Z C3 C30 H30 108.813 1.50 +B1Z C3 C30 H30A 108.813 1.50 +B1Z C31 C30 H30 108.703 1.50 +B1Z C31 C30 H30A 108.703 1.50 +B1Z H30 C30 H30A 107.711 1.50 +B1Z C30 C31 C32 113.468 3.00 +B1Z C30 C31 H31 108.869 1.50 +B1Z C30 C31 H31A 108.869 1.50 +B1Z C32 C31 H31 108.867 1.50 +B1Z C32 C31 H31A 108.867 1.50 +B1Z H31 C31 H31A 107.930 1.50 +B1Z C31 C32 O33 120.409 1.50 +B1Z C31 C32 N34 117.063 2.62 +B1Z O33 C32 N34 122.527 1.50 +B1Z C32 N34 HN34 119.917 2.87 +B1Z C32 N34 HN3A 119.917 2.87 +B1Z HN34 N34 HN3A 120.165 3.00 +B1Z C5 C35 H35 109.470 1.50 +B1Z C5 C35 H35A 109.470 1.50 +B1Z C5 C35 H35B 109.470 1.50 +B1Z H35 C35 H35A 109.470 1.50 +B1Z H35 C35 H35B 109.470 1.50 +B1Z H35A C35 H35B 109.470 1.50 +B1Z C7 C36 H36 109.463 1.50 +B1Z C7 C36 H36A 109.463 1.50 +B1Z C7 C36 H36B 109.463 1.50 +B1Z H36 C36 H36A 109.332 1.58 +B1Z H36 C36 H36B 109.332 1.58 +B1Z H36A C36 H36B 109.332 1.58 +B1Z C7 C37 C38 115.438 2.39 +B1Z C7 C37 H37 108.418 1.50 +B1Z C7 C37 H37A 108.418 1.50 +B1Z C38 C37 H37 108.462 1.50 +B1Z C38 C37 H37A 108.462 1.50 +B1Z H37 C37 H37A 107.490 1.50 +B1Z C37 C38 O39 121.175 2.80 +B1Z C37 C38 N40 116.762 3.00 +B1Z O39 C38 N40 122.063 1.50 +B1Z C2A C3A C4A 100.690 2.14 +B1Z C2A C3A O8A 111.671 3.00 +B1Z C2A C3A H3A 110.454 1.85 +B1Z C4A C3A O8A 113.309 2.24 +B1Z C4A C3A H3A 110.043 3.00 +B1Z O8A C3A H3A 110.541 2.08 +B1Z C2C N3A C4D 111.101 1.50 +B1Z C2B N3B C9B 105.259 1.50 +B1Z C2P C3P H3P 109.477 1.50 +B1Z C2P C3P H3PA 109.477 1.50 +B1Z C2P C3P H3PB 109.477 1.50 +B1Z H3P C3P H3PA 109.425 1.50 +B1Z H3P C3P H3PB 109.425 1.50 +B1Z H3PA C3P H3PB 109.425 1.50 +B1Z P O3P C2P 120.743 1.50 +B1Z O2P C3R C2R 111.755 2.80 +B1Z O2P C3R C4R 109.279 2.42 +B1Z O2P C3R H3R 110.576 1.50 +B1Z C2R C3R C4R 102.511 1.50 +B1Z C2R C3R H3R 110.368 2.92 +B1Z C4R C3R H3R 110.726 2.46 +B1Z C38 N40 HN40 119.975 1.50 +B1Z C38 N40 HN4A 119.975 1.50 +B1Z HN40 N40 HN4A 120.050 3.00 +B1Z C8 C41 C42 114.209 3.00 +B1Z C8 C41 H41 108.813 1.50 +B1Z C8 C41 H41A 108.813 1.50 +B1Z C42 C41 H41 108.703 1.50 +B1Z C42 C41 H41A 108.703 1.50 +B1Z H41 C41 H41A 107.711 1.50 +B1Z C41 C42 C43 113.468 3.00 +B1Z C41 C42 H42 108.869 1.50 +B1Z C41 C42 H42A 108.869 1.50 +B1Z C43 C42 H42 108.867 1.50 +B1Z C43 C42 H42A 108.867 1.50 +B1Z H42 C42 H42A 107.930 1.50 +B1Z C42 C43 O44 120.409 1.50 +B1Z C42 C43 N45 117.063 2.62 +B1Z O44 C43 N45 122.527 1.50 +B1Z C43 N45 HN45 119.917 2.87 +B1Z C43 N45 HN4B 119.917 2.87 +B1Z HN45 N45 HN4B 120.165 3.00 +B1Z C12 C46 H46 109.464 1.50 +B1Z C12 C46 H46A 109.464 1.50 +B1Z C12 C46 H46B 109.464 1.50 +B1Z H46 C46 H46A 109.332 1.58 +B1Z H46 C46 H46B 109.332 1.58 +B1Z H46A C46 H46B 109.332 1.58 +B1Z C12 C47 H47 109.464 1.50 +B1Z C12 C47 H47A 109.464 1.50 +B1Z C12 C47 H47B 109.464 1.50 +B1Z H47 C47 H47A 109.332 1.58 +B1Z H47 C47 H47B 109.332 1.58 +B1Z H47A C47 H47B 109.332 1.58 +B1Z C13 C48 C49 114.209 3.00 +B1Z C13 C48 H48 108.813 1.50 +B1Z C13 C48 H48A 108.813 1.50 +B1Z C49 C48 H48 108.703 1.50 +B1Z C49 C48 H48A 108.703 1.50 +B1Z H48 C48 H48A 107.711 1.50 +B1Z C48 C49 C50 113.468 3.00 +B1Z C48 C49 H49 108.869 1.50 +B1Z C48 C49 H49A 108.869 1.50 +B1Z C50 C49 H49 108.867 1.50 +B1Z C50 C49 H49A 108.867 1.50 +B1Z H49 C49 H49A 107.930 1.50 +B1Z C3A C4A C5A 112.655 3.00 +B1Z C3A C4A O6A 104.823 1.87 +B1Z C3A C4A H4A 110.469 1.82 +B1Z C5A C4A O6A 108.453 3.00 +B1Z C5A C4A H4A 108.936 3.00 +B1Z O6A C4A H4A 109.683 3.00 +B1Z C5B C4B C9B 119.252 1.50 +B1Z C5B C4B H4B 120.235 1.50 +B1Z C9B C4B H4B 120.513 1.50 +B1Z N3A C4D C5E 126.355 1.50 +B1Z N3A C4D N9A 127.848 1.50 +B1Z C5E C4D N9A 105.797 1.50 +B1Z C3R C4R C5R 114.817 2.32 +B1Z C3R C4R O6R 105.543 1.50 +B1Z C3R C4R H4R 109.150 1.50 +B1Z C5R C4R O6R 109.116 1.52 +B1Z C5R C4R H4R 108.980 1.50 +B1Z O6R C4R H4R 109.120 1.50 +B1Z C49 C50 O51 120.409 1.50 +B1Z C49 C50 N52 117.063 2.62 +B1Z O51 C50 N52 122.527 1.50 +B1Z C50 N52 HN52 119.917 2.87 +B1Z C50 N52 HN5A 119.917 2.87 +B1Z HN52 N52 HN5A 120.165 3.00 +B1Z C15 C53 H53 109.470 1.50 +B1Z C15 C53 H53A 109.470 1.50 +B1Z C15 C53 H53B 109.470 1.50 +B1Z H53 C53 H53A 109.470 1.50 +B1Z H53 C53 H53B 109.470 1.50 +B1Z H53A C53 H53B 109.470 1.50 +B1Z C17 C54 H54 109.463 1.50 +B1Z C17 C54 H54A 109.463 1.50 +B1Z C17 C54 H54B 109.463 1.50 +B1Z H54 C54 H54A 109.332 1.58 +B1Z H54 C54 H54B 109.332 1.58 +B1Z H54A C54 H54B 109.332 1.58 +B1Z C17 C55 C56 115.629 1.50 +B1Z C17 C55 H55 108.531 1.50 +B1Z C17 C55 H55A 108.531 1.50 +B1Z C56 C55 H55 108.376 1.50 +B1Z C56 C55 H55A 108.376 1.50 +B1Z H55 C55 H55A 107.571 1.50 +B1Z C55 C56 C57 113.194 3.00 +B1Z C55 C56 H56 109.494 1.50 +B1Z C55 C56 H56A 109.494 1.50 +B1Z C57 C56 H56 109.407 1.50 +B1Z C57 C56 H56A 109.407 1.50 +B1Z H56 C56 H56A 107.930 1.50 +B1Z C56 C57 O58 121.526 2.07 +B1Z C56 C57 N59 116.443 2.17 +B1Z O58 C57 N59 122.032 1.50 +B1Z C1P N59 C57 123.276 3.00 +B1Z C1P N59 HN59 118.699 1.50 +B1Z C57 N59 HN59 118.025 3.00 +B1Z C4A C5A H5AA 109.471 3.00 +B1Z C4A C5A H5AB 109.471 3.00 +B1Z H5AA C5A H5AB 109.471 3.00 +B1Z C0B C5B C4B 119.582 1.50 +B1Z C0B C5B C6B 120.196 1.50 +B1Z C4B C5B C6B 120.222 1.50 +B1Z C4D C5E C6A 117.356 1.50 +B1Z C4D C5E N7A 110.646 1.50 +B1Z C6A C5E N7A 131.998 1.50 +B1Z C4R C5R O8R 111.425 3.00 +B1Z C4R C5R H5R 109.295 2.17 +B1Z C4R C5R H5RA 109.295 2.17 +B1Z O8R C5R H5R 109.289 1.50 +B1Z O8R C5R H5RA 109.289 1.50 +B1Z H5R C5R H5RA 108.243 3.00 +B1Z C18 C60 C61 112.782 3.00 +B1Z C18 C60 H60 108.983 1.50 +B1Z C18 C60 H60A 108.983 1.50 +B1Z C61 C60 H60 108.950 1.50 +B1Z C61 C60 H60A 108.950 1.50 +B1Z H60 C60 H60A 107.658 1.50 +B1Z C60 C61 O62 120.779 1.50 +B1Z C60 C61 N63 116.858 1.50 +B1Z O62 C61 N63 122.364 1.50 +B1Z C61 N63 HN63 119.975 1.50 +B1Z C61 N63 HN6A 119.975 1.50 +B1Z HN63 N63 HN6A 120.050 3.00 +B1Z N0A C6A N1A 118.852 1.50 +B1Z N0A C6A C5E 123.773 1.50 +B1Z N1A C6A C5E 117.375 1.50 +B1Z C1A O6A C4A 110.739 1.50 +B1Z C1B C6B C5B 120.196 1.50 +B1Z C1B C6B C7B 119.582 1.50 +B1Z C5B C6B C7B 120.222 1.50 +B1Z C1R O6R C4R 109.502 2.85 +B1Z C5E N7A C8A 103.906 1.50 +B1Z C2A O7A HO7A 109.217 3.00 +B1Z C6B C7B C8B 118.842 1.50 +B1Z C6B C7B H7B 120.220 1.50 +B1Z C8B C7B H7B 120.939 1.50 +B1Z C2R O7R HO7R 109.217 3.00 +B1Z N7A C8A N9A 113.692 1.50 +B1Z N7A C8A H8A 123.359 1.50 +B1Z N9A C8A H8A 122.949 1.50 +B1Z C3A O8A HO8A 109.389 3.00 +B1Z N1B C8B C7B 132.299 1.74 +B1Z N1B C8B C9B 106.420 1.50 +B1Z C7B C8B C9B 121.281 1.50 +B1Z C5R O8R HO8R 109.004 3.00 +B1Z C1A N9A C4D 126.969 2.94 +B1Z C1A N9A C8A 127.072 3.00 +B1Z C4D N9A C8A 105.958 1.50 +B1Z N3B C9B C4B 130.548 1.50 +B1Z N3B C9B C8B 109.271 3.00 +B1Z C4B C9B C8B 120.181 1.50 +B1Z N3B CO N21 90.44 2.73 +B1Z N3B CO N22 90.44 2.73 +B1Z N3B CO N24 90.44 2.73 +B1Z N3B CO C5A 176.46 2.4 +B1Z N3B CO N23 90.44 2.73 +B1Z N21 CO N22 90.01 6.95 +B1Z N21 CO N24 90.01 6.95 +B1Z N21 CO C5A 89.6 2.48 +B1Z N21 CO N23 178.04 4.07 +B1Z N22 CO N24 178.04 4.07 +B1Z N22 CO C5A 89.6 2.48 +B1Z N22 CO N23 90.01 6.95 +B1Z N24 CO C5A 89.6 2.48 +B1Z N24 CO N23 90.01 6.95 +B1Z C5A CO N23 89.6 2.48 loop_ _chem_comp_tor.comp_id @@ -923,734 +1120,371 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -B1Z sp2_sp2_1 C8 C9 N22 C6 0.000 5.00 2 -B1Z sp2_sp2_2 C8 C9 N22 CO 180.000 5.00 2 -B1Z sp2_sp2_3 C10 C9 N22 C6 180.000 5.00 2 -B1Z sp2_sp2_4 C10 C9 N22 CO 0.000 5.00 2 -B1Z sp2_sp2_5 C11 C10 C9 N22 0.000 5.00 2 -B1Z sp2_sp2_6 C11 C10 C9 C8 180.000 5.00 2 -B1Z sp2_sp2_7 H10 C10 C9 N22 180.000 5.00 2 -B1Z sp2_sp2_8 H10 C10 C9 C8 0.000 5.00 2 -B1Z sp2_sp2_9 C9 C10 C11 N23 0.000 5.00 2 -B1Z sp2_sp2_10 C9 C10 C11 C12 180.000 5.00 2 -B1Z sp2_sp2_11 H10 C10 C11 N23 180.000 5.00 2 -B1Z sp2_sp2_12 H10 C10 C11 C12 0.000 5.00 2 -B1Z sp2_sp2_13 C10 C11 N23 CO 0.000 5.00 2 -B1Z sp2_sp2_14 C10 C11 N23 C14 180.000 5.00 2 -B1Z sp2_sp2_15 C12 C11 N23 CO 180.000 5.00 2 -B1Z sp2_sp2_16 C12 C11 N23 C14 0.000 5.00 2 -B1Z sp2_sp3_1 N23 C11 C12 C13 0.000 10.00 6 -B1Z sp2_sp3_2 N23 C11 C12 C46 120.000 10.00 6 -B1Z sp2_sp3_3 N23 C11 C12 C47 -120.000 10.00 6 -B1Z sp2_sp3_4 C10 C11 C12 C13 180.000 10.00 6 -B1Z sp2_sp3_5 C10 C11 C12 C46 -60.000 10.00 6 -B1Z sp2_sp3_6 C10 C11 C12 C47 60.000 10.00 6 -B1Z sp3_sp3_1 C11 C12 C13 C14 -60.000 10.00 3 -B1Z sp3_sp3_2 C11 C12 C13 C48 60.000 10.00 3 -B1Z sp3_sp3_3 C11 C12 C13 H13 180.000 10.00 3 -B1Z sp3_sp3_4 C46 C12 C13 C14 180.000 10.00 3 -B1Z sp3_sp3_5 C46 C12 C13 C48 -60.000 10.00 3 -B1Z sp3_sp3_6 C46 C12 C13 H13 60.000 10.00 3 -B1Z sp3_sp3_7 C47 C12 C13 C14 60.000 10.00 3 -B1Z sp3_sp3_8 C47 C12 C13 C48 180.000 10.00 3 -B1Z sp3_sp3_9 C47 C12 C13 H13 -60.000 10.00 3 -B1Z sp2_sp3_7 N23 C14 C13 C12 0.000 10.00 6 -B1Z sp2_sp3_8 N23 C14 C13 H13 120.000 10.00 6 -B1Z sp2_sp3_9 N23 C14 C13 C48 -120.000 10.00 6 -B1Z sp2_sp3_10 C15 C14 C13 C12 180.000 10.00 6 -B1Z sp2_sp3_11 C15 C14 C13 H13 -60.000 10.00 6 -B1Z sp2_sp3_12 C15 C14 C13 C48 60.000 10.00 6 -B1Z sp2_sp2_17 C13 C14 N23 C11 0.000 5.00 2 -B1Z sp2_sp2_18 C13 C14 N23 CO 180.000 5.00 2 -B1Z sp2_sp2_19 C15 C14 N23 C11 180.000 5.00 2 -B1Z sp2_sp2_20 C15 C14 N23 CO 0.000 5.00 2 -B1Z sp2_sp2_21 C15 C16 N24 CO 0.000 5.00 2 -B1Z sp2_sp2_22 C15 C16 N24 C19 180.000 5.00 2 -B1Z sp2_sp2_23 C17 C16 N24 CO 180.000 5.00 2 -B1Z sp2_sp2_24 C17 C16 N24 C19 0.000 5.00 2 -B1Z sp2_sp2_25 C14 C15 C16 N24 0.000 5.00 2 -B1Z sp2_sp2_26 C14 C15 C16 C17 180.000 5.00 2 -B1Z sp2_sp2_27 C53 C15 C16 N24 180.000 5.00 2 -B1Z sp2_sp2_28 C53 C15 C16 C17 0.000 5.00 2 -B1Z sp2_sp2_29 N23 C14 C15 C16 0.000 5.00 2 -B1Z sp2_sp2_30 N23 C14 C15 C53 180.000 5.00 2 -B1Z sp2_sp2_31 C13 C14 C15 C16 180.000 5.00 2 -B1Z sp2_sp2_32 C13 C14 C15 C53 0.000 5.00 2 -B1Z sp2_sp2_33 C13 C14 N23 C11 0.000 5.00 2 -B1Z sp2_sp2_34 C13 C14 N23 CO 180.000 5.00 2 -B1Z sp2_sp2_35 C15 C14 N23 C11 180.000 5.00 2 -B1Z sp2_sp2_36 C15 C14 N23 CO 0.000 5.00 2 -B1Z sp2_sp3_13 N24 C16 C17 C18 0.000 10.00 6 -B1Z sp2_sp3_14 N24 C16 C17 C54 120.000 10.00 6 -B1Z sp2_sp3_15 N24 C16 C17 C55 -120.000 10.00 6 -B1Z sp2_sp3_16 C15 C16 C17 C18 180.000 10.00 6 -B1Z sp2_sp3_17 C15 C16 C17 C54 -60.000 10.00 6 -B1Z sp2_sp3_18 C15 C16 C17 C55 60.000 10.00 6 -B1Z sp3_sp3_10 C16 C17 C18 C19 -60.000 10.00 3 -B1Z sp3_sp3_11 C16 C17 C18 C60 60.000 10.00 3 -B1Z sp3_sp3_12 C16 C17 C18 H18 180.000 10.00 3 -B1Z sp3_sp3_13 C54 C17 C18 C19 180.000 10.00 3 -B1Z sp3_sp3_14 C54 C17 C18 C60 -60.000 10.00 3 -B1Z sp3_sp3_15 C54 C17 C18 H18 60.000 10.00 3 -B1Z sp3_sp3_16 C55 C17 C18 C19 60.000 10.00 3 -B1Z sp3_sp3_17 C55 C17 C18 C60 180.000 10.00 3 -B1Z sp3_sp3_18 C55 C17 C18 H18 -60.000 10.00 3 -B1Z sp3_sp3_19 C17 C18 C19 N24 60.000 10.00 3 -B1Z sp3_sp3_20 C17 C18 C19 C1 180.000 10.00 3 -B1Z sp3_sp3_21 C17 C18 C19 H101 -60.000 10.00 3 -B1Z sp3_sp3_22 C60 C18 C19 N24 -60.000 10.00 3 -B1Z sp3_sp3_23 C60 C18 C19 C1 60.000 10.00 3 -B1Z sp3_sp3_24 C60 C18 C19 H101 180.000 10.00 3 -B1Z sp3_sp3_25 H18 C18 C19 N24 180.000 10.00 3 -B1Z sp3_sp3_26 H18 C18 C19 C1 -60.000 10.00 3 -B1Z sp3_sp3_27 H18 C18 C19 H101 60.000 10.00 3 -B1Z sp2_sp3_19 CO N24 C19 C1 0.000 10.00 6 -B1Z sp2_sp3_20 CO N24 C19 H101 120.000 10.00 6 -B1Z sp2_sp3_21 CO N24 C19 C18 -120.000 10.00 6 -B1Z sp2_sp3_22 C16 N24 C19 C1 180.000 10.00 6 -B1Z sp2_sp3_23 C16 N24 C19 H101 -60.000 10.00 6 -B1Z sp2_sp3_24 C16 N24 C19 C18 60.000 10.00 6 -B1Z sp2_sp3_25 CO N21 C1 C19 0.000 10.00 6 -B1Z sp2_sp3_26 CO N21 C1 C2 120.000 10.00 6 -B1Z sp2_sp3_27 CO N21 C1 C20 -120.000 10.00 6 -B1Z sp2_sp3_28 C4 N21 C1 C19 180.000 10.00 6 -B1Z sp2_sp3_29 C4 N21 C1 C2 -60.000 10.00 6 -B1Z sp2_sp3_30 C4 N21 C1 C20 60.000 10.00 6 -B1Z sp3_sp3_28 N21 C1 C19 N24 60.000 10.00 3 -B1Z sp3_sp3_29 N21 C1 C19 C18 180.000 10.00 3 -B1Z sp3_sp3_30 N21 C1 C19 H101 -60.000 10.00 3 -B1Z sp3_sp3_31 C2 C1 C19 N24 -60.000 10.00 3 -B1Z sp3_sp3_32 C2 C1 C19 C18 60.000 10.00 3 -B1Z sp3_sp3_33 C2 C1 C19 H101 180.000 10.00 3 -B1Z sp3_sp3_34 C20 C1 C19 N24 180.000 10.00 3 -B1Z sp3_sp3_35 C20 C1 C19 C18 -60.000 10.00 3 -B1Z sp3_sp3_36 C20 C1 C19 H101 60.000 10.00 3 -B1Z sp2_sp3_31 CO N24 C19 C1 0.000 10.00 6 -B1Z sp2_sp3_32 CO N24 C19 H101 120.000 10.00 6 -B1Z sp2_sp3_33 CO N24 C19 C18 -120.000 10.00 6 -B1Z sp2_sp3_34 C16 N24 C19 C1 180.000 10.00 6 -B1Z sp2_sp3_35 C16 N24 C19 H101 -60.000 10.00 6 -B1Z sp2_sp3_36 C16 N24 C19 C18 60.000 10.00 6 -B1Z sp3_sp3_37 O6A C1A C2A C3A 60.000 10.00 3 -B1Z sp3_sp3_38 O6A C1A C2A O7A 180.000 10.00 3 -B1Z sp3_sp3_39 O6A C1A C2A H2A -60.000 10.00 3 -B1Z sp3_sp3_40 N9A C1A C2A C3A -60.000 10.00 3 -B1Z sp3_sp3_41 N9A C1A C2A O7A 60.000 10.00 3 -B1Z sp3_sp3_42 N9A C1A C2A H2A 180.000 10.00 3 -B1Z sp3_sp3_43 H1A C1A C2A C3A 180.000 10.00 3 -B1Z sp3_sp3_44 H1A C1A C2A O7A -60.000 10.00 3 -B1Z sp3_sp3_45 H1A C1A C2A H2A 60.000 10.00 3 -B1Z sp3_sp3_46 C1A C2A C3A C4A -60.000 10.00 3 -B1Z sp3_sp3_47 C1A C2A C3A O8A 60.000 10.00 3 -B1Z sp3_sp3_48 C1A C2A C3A H3A 180.000 10.00 3 -B1Z sp3_sp3_49 O7A C2A C3A C4A 180.000 10.00 3 -B1Z sp3_sp3_50 O7A C2A C3A O8A -60.000 10.00 3 -B1Z sp3_sp3_51 O7A C2A C3A H3A 60.000 10.00 3 -B1Z sp3_sp3_52 H2A C2A C3A C4A 60.000 10.00 3 -B1Z sp3_sp3_53 H2A C2A C3A O8A 180.000 10.00 3 -B1Z sp3_sp3_54 H2A C2A C3A H3A -60.000 10.00 3 -B1Z sp3_sp3_55 C2A C3A C4A O6A 60.000 10.00 3 -B1Z sp3_sp3_56 C2A C3A C4A C5A 180.000 10.00 3 -B1Z sp3_sp3_57 C2A C3A C4A H4A -60.000 10.00 3 -B1Z sp3_sp3_58 O8A C3A C4A O6A -60.000 10.00 3 -B1Z sp3_sp3_59 O8A C3A C4A C5A 60.000 10.00 3 -B1Z sp3_sp3_60 O8A C3A C4A H4A 180.000 10.00 3 -B1Z sp3_sp3_61 H3A C3A C4A O6A 180.000 10.00 3 -B1Z sp3_sp3_62 H3A C3A C4A C5A -60.000 10.00 3 -B1Z sp3_sp3_63 H3A C3A C4A H4A 60.000 10.00 3 -B1Z sp3_sp3_64 C3A C4A O6A C1A -60.000 10.00 3 -B1Z sp3_sp3_65 C5A C4A O6A C1A 60.000 10.00 3 -B1Z sp3_sp3_66 H4A C4A O6A C1A 180.000 10.00 3 -B1Z sp3_sp3_67 N21 C1 C2 C3 60.000 10.00 3 -B1Z sp3_sp3_68 N21 C1 C2 C25 180.000 10.00 3 -B1Z sp3_sp3_69 N21 C1 C2 C26 -60.000 10.00 3 -B1Z sp3_sp3_70 C19 C1 C2 C3 -60.000 10.00 3 -B1Z sp3_sp3_71 C19 C1 C2 C25 60.000 10.00 3 -B1Z sp3_sp3_72 C19 C1 C2 C26 180.000 10.00 3 -B1Z sp3_sp3_73 C20 C1 C2 C3 180.000 10.00 3 -B1Z sp3_sp3_74 C20 C1 C2 C25 -60.000 10.00 3 -B1Z sp3_sp3_75 C20 C1 C2 C26 60.000 10.00 3 -B1Z sp3_sp3_76 C1 C2 C3 C4 -60.000 10.00 3 -B1Z sp3_sp3_77 C1 C2 C3 C30 60.000 10.00 3 -B1Z sp3_sp3_78 C1 C2 C3 H3 180.000 10.00 3 -B1Z sp3_sp3_79 C25 C2 C3 C4 180.000 10.00 3 -B1Z sp3_sp3_80 C25 C2 C3 C30 -60.000 10.00 3 -B1Z sp3_sp3_81 C25 C2 C3 H3 60.000 10.00 3 -B1Z sp3_sp3_82 C26 C2 C3 C4 60.000 10.00 3 -B1Z sp3_sp3_83 C26 C2 C3 C30 180.000 10.00 3 -B1Z sp3_sp3_84 C26 C2 C3 H3 -60.000 10.00 3 -B1Z sp2_sp3_37 N21 C4 C3 C2 0.000 10.00 6 -B1Z sp2_sp3_38 N21 C4 C3 H3 120.000 10.00 6 -B1Z sp2_sp3_39 N21 C4 C3 C30 -120.000 10.00 6 -B1Z sp2_sp3_40 C5 C4 C3 C2 180.000 10.00 6 -B1Z sp2_sp3_41 C5 C4 C3 H3 -60.000 10.00 6 -B1Z sp2_sp3_42 C5 C4 C3 C30 60.000 10.00 6 -B1Z sp2_sp2_37 C3 C4 N21 C1 0.000 5.00 2 -B1Z sp2_sp2_38 C3 C4 N21 CO 180.000 5.00 2 -B1Z sp2_sp2_39 C5 C4 N21 C1 180.000 5.00 2 -B1Z sp2_sp2_40 C5 C4 N21 CO 0.000 5.00 2 -B1Z sp3_sp3_85 O6R C1R C2R C3R 60.000 10.00 3 -B1Z sp3_sp3_86 O6R C1R C2R O7R 180.000 10.00 3 -B1Z sp3_sp3_87 O6R C1R C2R H2R -60.000 10.00 3 -B1Z sp3_sp3_88 N1B C1R C2R C3R -60.000 10.00 3 -B1Z sp3_sp3_89 N1B C1R C2R O7R 60.000 10.00 3 -B1Z sp3_sp3_90 N1B C1R C2R H2R 180.000 10.00 3 -B1Z sp3_sp3_91 H1R C1R C2R C3R 180.000 10.00 3 -B1Z sp3_sp3_92 H1R C1R C2R O7R -60.000 10.00 3 -B1Z sp3_sp3_93 H1R C1R C2R H2R 60.000 10.00 3 -B1Z sp3_sp3_94 C1R C2R C3R C4R -60.000 10.00 3 -B1Z sp3_sp3_95 C1R C2R C3R O2P 60.000 10.00 3 -B1Z sp3_sp3_96 C1R C2R C3R H3R 180.000 10.00 3 -B1Z sp3_sp3_97 O7R C2R C3R C4R 180.000 10.00 3 -B1Z sp3_sp3_98 O7R C2R C3R O2P -60.000 10.00 3 -B1Z sp3_sp3_99 O7R C2R C3R H3R 60.000 10.00 3 -B1Z sp3_sp3_100 H2R C2R C3R C4R 60.000 10.00 3 -B1Z sp3_sp3_101 H2R C2R C3R O2P 180.000 10.00 3 -B1Z sp3_sp3_102 H2R C2R C3R H3R -60.000 10.00 3 -B1Z sp3_sp3_103 C2R C3R C4R O6R 60.000 10.00 3 -B1Z sp3_sp3_104 C2R C3R C4R C5R 180.000 10.00 3 -B1Z sp3_sp3_105 C2R C3R C4R H4R -60.000 10.00 3 -B1Z sp3_sp3_106 O2P C3R C4R O6R -60.000 10.00 3 -B1Z sp3_sp3_107 O2P C3R C4R C5R 60.000 10.00 3 -B1Z sp3_sp3_108 O2P C3R C4R H4R 180.000 10.00 3 -B1Z sp3_sp3_109 H3R C3R C4R O6R 180.000 10.00 3 -B1Z sp3_sp3_110 H3R C3R C4R C5R -60.000 10.00 3 -B1Z sp3_sp3_111 H3R C3R C4R H4R 60.000 10.00 3 -B1Z sp3_sp3_112 C3R C4R O6R C1R -60.000 10.00 3 -B1Z sp3_sp3_113 C5R C4R O6R C1R 60.000 10.00 3 -B1Z sp3_sp3_114 H4R C4R O6R C1R 180.000 10.00 3 -B1Z P_sp2_sp2_1 N3B C2B N1B C8B 0.000 10.00 2 -B1Z P_sp2_sp2_2 N3B C2B N1B C1R 180.000 10.00 2 -B1Z P_sp2_sp2_3 H2B C2B N1B C8B 180.000 10.00 2 -B1Z P_sp2_sp2_4 H2B C2B N1B C1R 0.000 10.00 2 -B1Z P_sp2_sp2_5 N1B C2B N3B C9B 0.000 10.00 2 -B1Z sp2_sp2_41 N1B C2B N3B CO 180.000 5.00 2 -B1Z P_sp2_sp2_6 H2B C2B N3B C9B 180.000 10.00 2 -B1Z sp2_sp2_42 H2B C2B N3B CO 0.000 5.00 2 -B1Z P_sp2_sp2_7 C8B C9B N3B C2B 0.000 10.00 2 -B1Z sp2_sp2_43 C8B C9B N3B CO 180.000 5.00 2 -B1Z P_sp2_sp2_8 C4B C9B N3B C2B 180.000 10.00 2 -B1Z sp2_sp2_44 C4B C9B N3B CO 0.000 5.00 2 -B1Z P_sp2_sp2_31 C4B C5B C6B C7B 0.000 10.00 2 -B1Z P_sp2_sp2_32 C4B C5B C6B C1B 180.000 10.00 2 -B1Z P_sp2_sp2_33 C0B C5B C6B C7B 180.000 10.00 2 -B1Z P_sp2_sp2_34 C0B C5B C6B C1B 0.000 10.00 2 -B1Z P_sp2_sp2_35 C5B C6B C7B C8B 0.000 10.00 2 -B1Z P_sp2_sp2_36 C5B C6B C7B H7B 180.000 10.00 2 -B1Z P_sp2_sp2_37 C1B C6B C7B C8B 180.000 10.00 2 -B1Z P_sp2_sp2_38 C1B C6B C7B H7B 0.000 10.00 2 -B1Z sp2_sp2_45 C3 C4 N21 C1 0.000 5.00 2 -B1Z sp2_sp2_46 C3 C4 N21 CO 180.000 5.00 2 -B1Z sp2_sp2_47 C5 C4 N21 C1 180.000 5.00 2 -B1Z sp2_sp2_48 C5 C4 N21 CO 0.000 5.00 2 -B1Z sp2_sp2_49 N21 C4 C5 C6 0.000 5.00 2 -B1Z sp2_sp2_50 N21 C4 C5 C35 180.000 5.00 2 -B1Z sp2_sp2_51 C3 C4 C5 C6 180.000 5.00 2 -B1Z sp2_sp2_52 C3 C4 C5 C35 0.000 5.00 2 -B1Z sp2_sp2_53 C4 C5 C6 N22 0.000 5.00 2 -B1Z sp2_sp2_54 C4 C5 C6 C7 180.000 5.00 2 -B1Z sp2_sp2_55 C35 C5 C6 N22 180.000 5.00 2 -B1Z sp2_sp2_56 C35 C5 C6 C7 0.000 5.00 2 -B1Z sp2_sp2_57 C5 C6 N22 CO 0.000 5.00 2 -B1Z sp2_sp2_58 C5 C6 N22 C9 180.000 5.00 2 -B1Z sp2_sp2_59 C7 C6 N22 CO 180.000 5.00 2 -B1Z sp2_sp2_60 C7 C6 N22 C9 0.000 5.00 2 -B1Z P_sp2_sp2_55 N7A C8A N9A C4D 0.000 10.00 2 -B1Z P_sp2_sp2_56 N7A C8A N9A C1A 180.000 10.00 2 -B1Z P_sp2_sp2_57 H8A C8A N9A C4D 180.000 10.00 2 -B1Z P_sp2_sp2_58 H8A C8A N9A C1A 0.000 10.00 2 -B1Z sp2_sp3_43 N22 C6 C7 C8 0.000 10.00 6 -B1Z sp2_sp3_44 N22 C6 C7 C36 120.000 10.00 6 -B1Z sp2_sp3_45 N22 C6 C7 C37 -120.000 10.00 6 -B1Z sp2_sp3_46 C5 C6 C7 C8 180.000 10.00 6 -B1Z sp2_sp3_47 C5 C6 C7 C36 -60.000 10.00 6 -B1Z sp2_sp3_48 C5 C6 C7 C37 60.000 10.00 6 -B1Z sp3_sp3_115 C6 C7 C8 C9 -60.000 10.00 3 -B1Z sp3_sp3_116 C6 C7 C8 C41 60.000 10.00 3 -B1Z sp3_sp3_117 C6 C7 C8 H8 180.000 10.00 3 -B1Z sp3_sp3_118 C36 C7 C8 C9 180.000 10.00 3 -B1Z sp3_sp3_119 C36 C7 C8 C41 -60.000 10.00 3 -B1Z sp3_sp3_120 C36 C7 C8 H8 60.000 10.00 3 -B1Z sp3_sp3_121 C37 C7 C8 C9 60.000 10.00 3 -B1Z sp3_sp3_122 C37 C7 C8 C41 180.000 10.00 3 -B1Z sp3_sp3_123 C37 C7 C8 H8 -60.000 10.00 3 -B1Z sp2_sp3_49 N22 C9 C8 C7 0.000 10.00 6 -B1Z sp2_sp3_50 N22 C9 C8 H8 120.000 10.00 6 -B1Z sp2_sp3_51 N22 C9 C8 C41 -120.000 10.00 6 -B1Z sp2_sp3_52 C10 C9 C8 C7 180.000 10.00 6 -B1Z sp2_sp3_53 C10 C9 C8 H8 -60.000 10.00 6 -B1Z sp2_sp3_54 C10 C9 C8 C41 60.000 10.00 6 -B1Z sp2_sp2_61 C8 C9 N22 C6 0.000 5.00 2 -B1Z sp2_sp2_62 C8 C9 N22 CO 180.000 5.00 2 -B1Z sp2_sp2_63 C10 C9 N22 C6 180.000 5.00 2 -B1Z sp2_sp2_64 C10 C9 N22 CO 0.000 5.00 2 -B1Z sp3_sp3_124 O3P P O2P C3R 180.000 10.00 3 -B1Z sp3_sp3_125 O4P P O2P C3R -60.000 10.00 3 -B1Z sp3_sp3_126 O5P P O2P C3R 60.000 10.00 3 -B1Z sp3_sp3_127 O2P P O3P C2P 180.000 10.00 3 -B1Z sp3_sp3_128 O4P P O3P C2P -60.000 10.00 3 -B1Z sp3_sp3_129 O5P P O3P C2P 60.000 10.00 3 -B1Z sp3_sp3_130 O2P P O4P H102 180.000 10.00 3 -B1Z sp3_sp3_131 O3P P O4P H102 -60.000 10.00 3 -B1Z sp3_sp3_132 O5P P O4P H102 60.000 10.00 3 -B1Z other_tor_9 N21 CO N3B C2B 90.000 10.00 1 -B1Z other_tor_10 N21 CO N3B C9B -90.000 10.00 1 -B1Z sp3_sp3_133 C2 C1 C20 H20 180.000 10.00 3 -B1Z sp3_sp3_134 C2 C1 C20 H20A -60.000 10.00 3 -B1Z sp3_sp3_135 C2 C1 C20 H20B 60.000 10.00 3 -B1Z sp3_sp3_136 C19 C1 C20 H20 60.000 10.00 3 -B1Z sp3_sp3_137 C19 C1 C20 H20A 180.000 10.00 3 -B1Z sp3_sp3_138 C19 C1 C20 H20B -60.000 10.00 3 -B1Z sp3_sp3_139 N21 C1 C20 H20 -60.000 10.00 3 -B1Z sp3_sp3_140 N21 C1 C20 H20A 60.000 10.00 3 -B1Z sp3_sp3_141 N21 C1 C20 H20B 180.000 10.00 3 -B1Z sp3_sp3_142 C1 C2 C25 H25 180.000 10.00 3 -B1Z sp3_sp3_143 C1 C2 C25 H25A -60.000 10.00 3 -B1Z sp3_sp3_144 C1 C2 C25 H25B 60.000 10.00 3 -B1Z sp3_sp3_145 C3 C2 C25 H25 60.000 10.00 3 -B1Z sp3_sp3_146 C3 C2 C25 H25A 180.000 10.00 3 -B1Z sp3_sp3_147 C3 C2 C25 H25B -60.000 10.00 3 -B1Z sp3_sp3_148 C26 C2 C25 H25 -60.000 10.00 3 -B1Z sp3_sp3_149 C26 C2 C25 H25A 60.000 10.00 3 -B1Z sp3_sp3_150 C26 C2 C25 H25B 180.000 10.00 3 -B1Z sp3_sp3_151 C1 C2 C26 C27 180.000 10.00 3 -B1Z sp3_sp3_152 C1 C2 C26 H26 -60.000 10.00 3 -B1Z sp3_sp3_153 C1 C2 C26 H26A 60.000 10.00 3 -B1Z sp3_sp3_154 C3 C2 C26 C27 60.000 10.00 3 -B1Z sp3_sp3_155 C3 C2 C26 H26 180.000 10.00 3 -B1Z sp3_sp3_156 C3 C2 C26 H26A -60.000 10.00 3 -B1Z sp3_sp3_157 C25 C2 C26 C27 -60.000 10.00 3 -B1Z sp3_sp3_158 C25 C2 C26 H26 60.000 10.00 3 -B1Z sp3_sp3_159 C25 C2 C26 H26A 180.000 10.00 3 -B1Z sp3_sp3_160 C2 C3 C30 C31 180.000 10.00 3 -B1Z sp3_sp3_161 C2 C3 C30 H30 -60.000 10.00 3 -B1Z sp3_sp3_162 C2 C3 C30 H30A 60.000 10.00 3 -B1Z sp3_sp3_163 C4 C3 C30 C31 60.000 10.00 3 -B1Z sp3_sp3_164 C4 C3 C30 H30 180.000 10.00 3 -B1Z sp3_sp3_165 C4 C3 C30 H30A -60.000 10.00 3 -B1Z sp3_sp3_166 H3 C3 C30 C31 -60.000 10.00 3 -B1Z sp3_sp3_167 H3 C3 C30 H30 60.000 10.00 3 -B1Z sp3_sp3_168 H3 C3 C30 H30A 180.000 10.00 3 -B1Z sp2_sp3_55 C4 C5 C35 H35 150.000 10.00 6 -B1Z sp2_sp3_56 C4 C5 C35 H35A -90.000 10.00 6 -B1Z sp2_sp3_57 C4 C5 C35 H35B 30.000 10.00 6 -B1Z sp2_sp3_58 C6 C5 C35 H35 -30.000 10.00 6 -B1Z sp2_sp3_59 C6 C5 C35 H35A 90.000 10.00 6 -B1Z sp2_sp3_60 C6 C5 C35 H35B -150.000 10.00 6 -B1Z sp3_sp3_169 H36 C36 C7 C6 180.000 10.00 3 -B1Z sp3_sp3_170 H36 C36 C7 C8 -60.000 10.00 3 -B1Z sp3_sp3_171 H36 C36 C7 C37 60.000 10.00 3 -B1Z sp3_sp3_172 H36A C36 C7 C6 60.000 10.00 3 -B1Z sp3_sp3_173 H36A C36 C7 C8 180.000 10.00 3 -B1Z sp3_sp3_174 H36A C36 C7 C37 -60.000 10.00 3 -B1Z sp3_sp3_175 H36B C36 C7 C6 -60.000 10.00 3 -B1Z sp3_sp3_176 H36B C36 C7 C8 60.000 10.00 3 -B1Z sp3_sp3_177 H36B C36 C7 C37 180.000 10.00 3 -B1Z sp3_sp3_178 C38 C37 C7 C6 180.000 10.00 3 -B1Z sp3_sp3_179 C38 C37 C7 C8 -60.000 10.00 3 -B1Z sp3_sp3_180 C38 C37 C7 C36 60.000 10.00 3 -B1Z sp3_sp3_181 H37 C37 C7 C6 60.000 10.00 3 -B1Z sp3_sp3_182 H37 C37 C7 C8 180.000 10.00 3 -B1Z sp3_sp3_183 H37 C37 C7 C36 -60.000 10.00 3 -B1Z sp3_sp3_184 H37A C37 C7 C6 -60.000 10.00 3 -B1Z sp3_sp3_185 H37A C37 C7 C8 60.000 10.00 3 -B1Z sp3_sp3_186 H37A C37 C7 C36 180.000 10.00 3 -B1Z sp3_sp3_187 C42 C41 C8 C7 180.000 10.00 3 -B1Z sp3_sp3_188 C42 C41 C8 C9 -60.000 10.00 3 -B1Z sp3_sp3_189 C42 C41 C8 H8 60.000 10.00 3 -B1Z sp3_sp3_190 H41 C41 C8 C7 60.000 10.00 3 -B1Z sp3_sp3_191 H41 C41 C8 C9 180.000 10.00 3 -B1Z sp3_sp3_192 H41 C41 C8 H8 -60.000 10.00 3 -B1Z sp3_sp3_193 H41A C41 C8 C7 -60.000 10.00 3 -B1Z sp3_sp3_194 H41A C41 C8 C9 60.000 10.00 3 -B1Z sp3_sp3_195 H41A C41 C8 H8 180.000 10.00 3 -B1Z sp2_sp3_61 C4B C5B C0B H0B 150.000 10.00 6 -B1Z sp2_sp3_62 C4B C5B C0B H0BA -90.000 10.00 6 -B1Z sp2_sp3_63 C4B C5B C0B H0BB 30.000 10.00 6 -B1Z sp2_sp3_64 C6B C5B C0B H0B -30.000 10.00 6 -B1Z sp2_sp3_65 C6B C5B C0B H0BA 90.000 10.00 6 -B1Z sp2_sp3_66 C6B C5B C0B H0BB -150.000 10.00 6 -B1Z sp3_sp3_196 C11 C12 C46 H46 180.000 10.00 3 -B1Z sp3_sp3_197 C11 C12 C46 H46A -60.000 10.00 3 -B1Z sp3_sp3_198 C11 C12 C46 H46B 60.000 10.00 3 -B1Z sp3_sp3_199 C13 C12 C46 H46 60.000 10.00 3 -B1Z sp3_sp3_200 C13 C12 C46 H46A 180.000 10.00 3 -B1Z sp3_sp3_201 C13 C12 C46 H46B -60.000 10.00 3 -B1Z sp3_sp3_202 C47 C12 C46 H46 -60.000 10.00 3 -B1Z sp3_sp3_203 C47 C12 C46 H46A 60.000 10.00 3 -B1Z sp3_sp3_204 C47 C12 C46 H46B 180.000 10.00 3 -B1Z sp3_sp3_205 C11 C12 C47 H47 180.000 10.00 3 -B1Z sp3_sp3_206 C11 C12 C47 H47A -60.000 10.00 3 -B1Z sp3_sp3_207 C11 C12 C47 H47B 60.000 10.00 3 -B1Z sp3_sp3_208 C13 C12 C47 H47 60.000 10.00 3 -B1Z sp3_sp3_209 C13 C12 C47 H47A 180.000 10.00 3 -B1Z sp3_sp3_210 C13 C12 C47 H47B -60.000 10.00 3 -B1Z sp3_sp3_211 C46 C12 C47 H47 -60.000 10.00 3 -B1Z sp3_sp3_212 C46 C12 C47 H47A 60.000 10.00 3 -B1Z sp3_sp3_213 C46 C12 C47 H47B 180.000 10.00 3 -B1Z sp3_sp3_214 C12 C13 C48 C49 180.000 10.00 3 -B1Z sp3_sp3_215 C12 C13 C48 H48 -60.000 10.00 3 -B1Z sp3_sp3_216 C12 C13 C48 H48A 60.000 10.00 3 -B1Z sp3_sp3_217 C14 C13 C48 C49 60.000 10.00 3 -B1Z sp3_sp3_218 C14 C13 C48 H48 180.000 10.00 3 -B1Z sp3_sp3_219 C14 C13 C48 H48A -60.000 10.00 3 -B1Z sp3_sp3_220 H13 C13 C48 C49 -60.000 10.00 3 -B1Z sp3_sp3_221 H13 C13 C48 H48 60.000 10.00 3 -B1Z sp3_sp3_222 H13 C13 C48 H48A 180.000 10.00 3 -B1Z sp2_sp3_67 C14 C15 C53 H53 150.000 10.00 6 -B1Z sp2_sp3_68 C14 C15 C53 H53A -90.000 10.00 6 -B1Z sp2_sp3_69 C14 C15 C53 H53B 30.000 10.00 6 -B1Z sp2_sp3_70 C16 C15 C53 H53 -30.000 10.00 6 -B1Z sp2_sp3_71 C16 C15 C53 H53A 90.000 10.00 6 -B1Z sp2_sp3_72 C16 C15 C53 H53B -150.000 10.00 6 -B1Z sp3_sp3_223 C16 C17 C54 H54 180.000 10.00 3 -B1Z sp3_sp3_224 C16 C17 C54 H54A -60.000 10.00 3 -B1Z sp3_sp3_225 C16 C17 C54 H54B 60.000 10.00 3 -B1Z sp3_sp3_226 C18 C17 C54 H54 60.000 10.00 3 -B1Z sp3_sp3_227 C18 C17 C54 H54A 180.000 10.00 3 -B1Z sp3_sp3_228 C18 C17 C54 H54B -60.000 10.00 3 -B1Z sp3_sp3_229 C55 C17 C54 H54 -60.000 10.00 3 -B1Z sp3_sp3_230 C55 C17 C54 H54A 60.000 10.00 3 -B1Z sp3_sp3_231 C55 C17 C54 H54B 180.000 10.00 3 -B1Z sp3_sp3_232 C16 C17 C55 C56 180.000 10.00 3 -B1Z sp3_sp3_233 C16 C17 C55 H55 -60.000 10.00 3 -B1Z sp3_sp3_234 C16 C17 C55 H55A 60.000 10.00 3 -B1Z sp3_sp3_235 C18 C17 C55 C56 60.000 10.00 3 -B1Z sp3_sp3_236 C18 C17 C55 H55 180.000 10.00 3 -B1Z sp3_sp3_237 C18 C17 C55 H55A -60.000 10.00 3 -B1Z sp3_sp3_238 C54 C17 C55 C56 -60.000 10.00 3 -B1Z sp3_sp3_239 C54 C17 C55 H55 60.000 10.00 3 -B1Z sp3_sp3_240 C54 C17 C55 H55A 180.000 10.00 3 -B1Z sp3_sp3_241 C17 C18 C60 C61 180.000 10.00 3 -B1Z sp3_sp3_242 C17 C18 C60 H60 -60.000 10.00 3 -B1Z sp3_sp3_243 C17 C18 C60 H60A 60.000 10.00 3 -B1Z sp3_sp3_244 C19 C18 C60 C61 60.000 10.00 3 -B1Z sp3_sp3_245 C19 C18 C60 H60 180.000 10.00 3 -B1Z sp3_sp3_246 C19 C18 C60 H60A -60.000 10.00 3 -B1Z sp3_sp3_247 H18 C18 C60 C61 -60.000 10.00 3 -B1Z sp3_sp3_248 H18 C18 C60 H60 60.000 10.00 3 -B1Z sp3_sp3_249 H18 C18 C60 H60A 180.000 10.00 3 -B1Z sp3_sp3_250 C2A C1A O6A C4A 60.000 10.00 3 -B1Z sp3_sp3_251 N9A C1A O6A C4A 180.000 10.00 3 -B1Z sp3_sp3_252 H1A C1A O6A C4A -60.000 10.00 3 -B1Z sp2_sp3_73 C4D N9A C1A H1A 150.000 10.00 6 -B1Z sp2_sp3_74 C4D N9A C1A C2A -90.000 10.00 6 -B1Z sp2_sp3_75 C4D N9A C1A O6A 30.000 10.00 6 -B1Z sp2_sp3_76 C8A N9A C1A H1A -30.000 10.00 6 -B1Z sp2_sp3_77 C8A N9A C1A C2A 90.000 10.00 6 -B1Z sp2_sp3_78 C8A N9A C1A O6A -150.000 10.00 6 -B1Z sp2_sp3_79 C5B C6B C1B H1B 150.000 10.00 6 -B1Z sp2_sp3_80 C5B C6B C1B H1BA -90.000 10.00 6 -B1Z sp2_sp3_81 C5B C6B C1B H1BB 30.000 10.00 6 -B1Z sp2_sp3_82 C7B C6B C1B H1B -30.000 10.00 6 -B1Z sp2_sp3_83 C7B C6B C1B H1BA 90.000 10.00 6 -B1Z sp2_sp3_84 C7B C6B C1B H1BB -150.000 10.00 6 -B1Z sp2_sp3_85 C2B N1B C1R H1R 150.000 10.00 6 -B1Z sp2_sp3_86 C2B N1B C1R C2R -90.000 10.00 6 -B1Z sp2_sp3_87 C2B N1B C1R O6R 30.000 10.00 6 -B1Z sp2_sp3_88 C8B N1B C1R H1R -30.000 10.00 6 -B1Z sp2_sp3_89 C8B N1B C1R C2R 90.000 10.00 6 -B1Z sp2_sp3_90 C8B N1B C1R O6R -150.000 10.00 6 -B1Z sp3_sp3_253 N59 C1P C2P C3P 180.000 10.00 3 -B1Z sp3_sp3_254 N59 C1P C2P O3P -60.000 10.00 3 -B1Z sp3_sp3_255 N59 C1P C2P H2P 60.000 10.00 3 -B1Z sp3_sp3_256 H1P C1P C2P C3P 60.000 10.00 3 -B1Z sp3_sp3_257 H1P C1P C2P O3P 180.000 10.00 3 -B1Z sp3_sp3_258 H1P C1P C2P H2P -60.000 10.00 3 -B1Z sp3_sp3_259 H1PA C1P C2P C3P -60.000 10.00 3 -B1Z sp3_sp3_260 H1PA C1P C2P O3P 60.000 10.00 3 -B1Z sp3_sp3_261 H1PA C1P C2P H2P 180.000 10.00 3 -B1Z sp2_sp3_91 C57 N59 C1P H1P 0.000 10.00 6 -B1Z sp2_sp3_92 C57 N59 C1P C2P 120.000 10.00 6 -B1Z sp2_sp3_93 C57 N59 C1P H1PA -120.000 10.00 6 -B1Z sp2_sp3_94 HN59 N59 C1P H1P 180.000 10.00 6 -B1Z sp2_sp3_95 HN59 N59 C1P C2P -60.000 10.00 6 -B1Z sp2_sp3_96 HN59 N59 C1P H1PA 60.000 10.00 6 -B1Z sp3_sp3_262 C2R C1R O6R C4R 60.000 10.00 3 -B1Z sp3_sp3_263 N1B C1R O6R C4R 180.000 10.00 3 -B1Z sp3_sp3_264 H1R C1R O6R C4R -60.000 10.00 3 -B1Z sp2_sp3_97 O28 C27 C26 H26 0.000 10.00 6 -B1Z sp2_sp3_98 O28 C27 C26 C2 120.000 10.00 6 -B1Z sp2_sp3_99 O28 C27 C26 H26A -120.000 10.00 6 -B1Z sp2_sp3_100 N29 C27 C26 H26 180.000 10.00 6 -B1Z sp2_sp3_101 N29 C27 C26 C2 -60.000 10.00 6 -B1Z sp2_sp3_102 N29 C27 C26 H26A 60.000 10.00 6 -B1Z sp2_sp2_69 C26 C27 N29 HN29 180.000 5.00 2 -B1Z sp2_sp2_70 C26 C27 N29 HN2A 0.000 5.00 2 -B1Z sp2_sp2_71 O28 C27 N29 HN29 0.000 5.00 2 -B1Z sp2_sp2_72 O28 C27 N29 HN2A 180.000 5.00 2 -B1Z sp3_sp3_265 C1A C2A O7A HO7A 180.000 10.00 3 -B1Z sp3_sp3_266 C3A C2A O7A HO7A -60.000 10.00 3 -B1Z sp3_sp3_267 H2A C2A O7A HO7A 60.000 10.00 3 -B1Z sp3_sp3_268 C1P C2P C3P H3P 180.000 10.00 3 -B1Z sp3_sp3_269 C1P C2P C3P H3PA -60.000 10.00 3 -B1Z sp3_sp3_270 C1P C2P C3P H3PB 60.000 10.00 3 -B1Z sp3_sp3_271 O3P C2P C3P H3P 60.000 10.00 3 -B1Z sp3_sp3_272 O3P C2P C3P H3PA 180.000 10.00 3 -B1Z sp3_sp3_273 O3P C2P C3P H3PB -60.000 10.00 3 -B1Z sp3_sp3_274 H2P C2P C3P H3P -60.000 10.00 3 -B1Z sp3_sp3_275 H2P C2P C3P H3PA 60.000 10.00 3 -B1Z sp3_sp3_276 H2P C2P C3P H3PB 180.000 10.00 3 -B1Z sp3_sp3_277 C1P C2P O3P P 180.000 10.00 3 -B1Z sp3_sp3_278 C3P C2P O3P P -60.000 10.00 3 -B1Z sp3_sp3_279 H2P C2P O3P P 60.000 10.00 3 -B1Z sp3_sp3_280 C2R C3R O2P P 180.000 10.00 3 -B1Z sp3_sp3_281 C4R C3R O2P P -60.000 10.00 3 -B1Z sp3_sp3_282 H3R C3R O2P P 60.000 10.00 3 -B1Z sp3_sp3_283 C1R C2R O7R HO7R 180.000 10.00 3 -B1Z sp3_sp3_284 C3R C2R O7R HO7R -60.000 10.00 3 -B1Z sp3_sp3_285 H2R C2R O7R HO7R 60.000 10.00 3 -B1Z sp3_sp3_286 C3 C30 C31 C32 180.000 10.00 3 -B1Z sp3_sp3_287 C3 C30 C31 H31 -60.000 10.00 3 -B1Z sp3_sp3_288 C3 C30 C31 H31A 60.000 10.00 3 -B1Z sp3_sp3_289 H30 C30 C31 C32 60.000 10.00 3 -B1Z sp3_sp3_290 H30 C30 C31 H31 180.000 10.00 3 -B1Z sp3_sp3_291 H30 C30 C31 H31A -60.000 10.00 3 -B1Z sp3_sp3_292 H30A C30 C31 C32 -60.000 10.00 3 -B1Z sp3_sp3_293 H30A C30 C31 H31 60.000 10.00 3 -B1Z sp3_sp3_294 H30A C30 C31 H31A 180.000 10.00 3 -B1Z sp2_sp3_103 O33 C32 C31 H31 0.000 10.00 6 -B1Z sp2_sp3_104 O33 C32 C31 C30 120.000 10.00 6 -B1Z sp2_sp3_105 O33 C32 C31 H31A -120.000 10.00 6 -B1Z sp2_sp3_106 N34 C32 C31 H31 180.000 10.00 6 -B1Z sp2_sp3_107 N34 C32 C31 C30 -60.000 10.00 6 -B1Z sp2_sp3_108 N34 C32 C31 H31A 60.000 10.00 6 -B1Z sp2_sp2_73 C31 C32 N34 HN34 180.000 5.00 2 -B1Z sp2_sp2_74 C31 C32 N34 HN3A 0.000 5.00 2 -B1Z sp2_sp2_75 O33 C32 N34 HN34 0.000 5.00 2 -B1Z sp2_sp2_76 O33 C32 N34 HN3A 180.000 5.00 2 -B1Z sp2_sp3_109 O39 C38 C37 H37 0.000 10.00 6 -B1Z sp2_sp3_110 O39 C38 C37 C7 120.000 10.00 6 -B1Z sp2_sp3_111 O39 C38 C37 H37A -120.000 10.00 6 -B1Z sp2_sp3_112 N40 C38 C37 H37 180.000 10.00 6 -B1Z sp2_sp3_113 N40 C38 C37 C7 -60.000 10.00 6 -B1Z sp2_sp3_114 N40 C38 C37 H37A 60.000 10.00 6 -B1Z sp2_sp2_77 C37 C38 N40 HN40 180.000 5.00 2 -B1Z sp2_sp2_78 C37 C38 N40 HN4A 0.000 5.00 2 -B1Z sp2_sp2_79 O39 C38 N40 HN40 0.000 5.00 2 -B1Z sp2_sp2_80 O39 C38 N40 HN4A 180.000 5.00 2 -B1Z sp3_sp3_295 C2A C3A O8A HO8A 180.000 10.00 3 -B1Z sp3_sp3_296 C4A C3A O8A HO8A -60.000 10.00 3 -B1Z sp3_sp3_297 H3A C3A O8A HO8A 60.000 10.00 3 -B1Z sp3_sp3_298 C8 C41 C42 C43 180.000 10.00 3 -B1Z sp3_sp3_299 C8 C41 C42 H42 -60.000 10.00 3 -B1Z sp3_sp3_300 C8 C41 C42 H42A 60.000 10.00 3 -B1Z sp3_sp3_301 H41 C41 C42 C43 60.000 10.00 3 -B1Z sp3_sp3_302 H41 C41 C42 H42 180.000 10.00 3 -B1Z sp3_sp3_303 H41 C41 C42 H42A -60.000 10.00 3 -B1Z sp3_sp3_304 H41A C41 C42 C43 -60.000 10.00 3 -B1Z sp3_sp3_305 H41A C41 C42 H42 60.000 10.00 3 -B1Z sp3_sp3_306 H41A C41 C42 H42A 180.000 10.00 3 -B1Z sp2_sp3_115 O44 C43 C42 H42 0.000 10.00 6 -B1Z sp2_sp3_116 O44 C43 C42 C41 120.000 10.00 6 -B1Z sp2_sp3_117 O44 C43 C42 H42A -120.000 10.00 6 -B1Z sp2_sp3_118 N45 C43 C42 H42 180.000 10.00 6 -B1Z sp2_sp3_119 N45 C43 C42 C41 -60.000 10.00 6 -B1Z sp2_sp3_120 N45 C43 C42 H42A 60.000 10.00 6 -B1Z sp2_sp2_81 C42 C43 N45 HN45 180.000 5.00 2 -B1Z sp2_sp2_82 C42 C43 N45 HN4B 0.000 5.00 2 -B1Z sp2_sp2_83 O44 C43 N45 HN45 0.000 5.00 2 -B1Z sp2_sp2_84 O44 C43 N45 HN4B 180.000 5.00 2 -B1Z sp3_sp3_307 C13 C48 C49 C50 180.000 10.00 3 -B1Z sp3_sp3_308 C13 C48 C49 H49 -60.000 10.00 3 -B1Z sp3_sp3_309 C13 C48 C49 H49A 60.000 10.00 3 -B1Z sp3_sp3_310 H48 C48 C49 C50 60.000 10.00 3 -B1Z sp3_sp3_311 H48 C48 C49 H49 180.000 10.00 3 -B1Z sp3_sp3_312 H48 C48 C49 H49A -60.000 10.00 3 -B1Z sp3_sp3_313 H48A C48 C49 C50 -60.000 10.00 3 -B1Z sp3_sp3_314 H48A C48 C49 H49 60.000 10.00 3 -B1Z sp3_sp3_315 H48A C48 C49 H49A 180.000 10.00 3 -B1Z sp2_sp3_121 O51 C50 C49 H49 0.000 10.00 6 -B1Z sp2_sp3_122 O51 C50 C49 C48 120.000 10.00 6 -B1Z sp2_sp3_123 O51 C50 C49 H49A -120.000 10.00 6 -B1Z sp2_sp3_124 N52 C50 C49 H49 180.000 10.00 6 -B1Z sp2_sp3_125 N52 C50 C49 C48 -60.000 10.00 6 -B1Z sp2_sp3_126 N52 C50 C49 H49A 60.000 10.00 6 -B1Z sp2_sp3_127 CO C5A C4A H4A 0.000 10.00 6 -B1Z sp2_sp3_128 CO C5A C4A C3A 120.000 10.00 6 -B1Z sp2_sp3_129 CO C5A C4A O6A -120.000 10.00 6 -B1Z sp2_sp3_130 H5AA C5A C4A H4A 180.000 10.00 6 -B1Z sp2_sp3_131 H5AA C5A C4A C3A -60.000 10.00 6 -B1Z sp2_sp3_132 H5AA C5A C4A O6A 60.000 10.00 6 -B1Z sp2_sp3_133 H5AB C5A C4A H4A 0.000 10.00 6 -B1Z sp2_sp3_134 H5AB C5A C4A C3A 0.000 10.00 6 -B1Z sp2_sp3_135 H5AB C5A C4A O6A 0.000 10.00 6 -B1Z sp3_sp3_316 C3R C4R C5R O8R 180.000 10.00 3 -B1Z sp3_sp3_317 C3R C4R C5R H5R -60.000 10.00 3 -B1Z sp3_sp3_318 C3R C4R C5R H5RA 60.000 10.00 3 -B1Z sp3_sp3_319 O6R C4R C5R O8R 60.000 10.00 3 -B1Z sp3_sp3_320 O6R C4R C5R H5R 180.000 10.00 3 -B1Z sp3_sp3_321 O6R C4R C5R H5RA -60.000 10.00 3 -B1Z sp3_sp3_322 H4R C4R C5R O8R -60.000 10.00 3 -B1Z sp3_sp3_323 H4R C4R C5R H5R 60.000 10.00 3 -B1Z sp3_sp3_324 H4R C4R C5R H5RA 180.000 10.00 3 -B1Z sp2_sp2_85 C49 C50 N52 HN52 180.000 5.00 2 -B1Z sp2_sp2_86 C49 C50 N52 HN5A 0.000 5.00 2 -B1Z sp2_sp2_87 O51 C50 N52 HN52 0.000 5.00 2 -B1Z sp2_sp2_88 O51 C50 N52 HN5A 180.000 5.00 2 -B1Z sp3_sp3_325 C17 C55 C56 C57 180.000 10.00 3 -B1Z sp3_sp3_326 C17 C55 C56 H56 -60.000 10.00 3 -B1Z sp3_sp3_327 C17 C55 C56 H56A 60.000 10.00 3 -B1Z sp3_sp3_328 H55 C55 C56 C57 60.000 10.00 3 -B1Z sp3_sp3_329 H55 C55 C56 H56 180.000 10.00 3 -B1Z sp3_sp3_330 H55 C55 C56 H56A -60.000 10.00 3 -B1Z sp3_sp3_331 H55A C55 C56 C57 -60.000 10.00 3 -B1Z sp3_sp3_332 H55A C55 C56 H56 60.000 10.00 3 -B1Z sp3_sp3_333 H55A C55 C56 H56A 180.000 10.00 3 -B1Z sp2_sp3_136 O58 C57 C56 H56 0.000 10.00 6 -B1Z sp2_sp3_137 O58 C57 C56 C55 120.000 10.00 6 -B1Z sp2_sp3_138 O58 C57 C56 H56A -120.000 10.00 6 -B1Z sp2_sp3_139 N59 C57 C56 H56 180.000 10.00 6 -B1Z sp2_sp3_140 N59 C57 C56 C55 -60.000 10.00 6 -B1Z sp2_sp3_141 N59 C57 C56 H56A 60.000 10.00 6 -B1Z sp2_sp2_89 C56 C57 N59 C1P 180.000 5.00 2 -B1Z sp2_sp2_90 C56 C57 N59 HN59 0.000 5.00 2 -B1Z sp2_sp2_91 O58 C57 N59 C1P 0.000 5.00 2 -B1Z sp2_sp2_92 O58 C57 N59 HN59 180.000 5.00 2 -B1Z sp3_sp3_334 C4R C5R O8R HO8R 180.000 10.00 3 -B1Z sp3_sp3_335 H5R C5R O8R HO8R -60.000 10.00 3 -B1Z sp3_sp3_336 H5RA C5R O8R HO8R 60.000 10.00 3 -B1Z sp2_sp3_142 O62 C61 C60 H60 0.000 10.00 6 -B1Z sp2_sp3_143 O62 C61 C60 C18 120.000 10.00 6 -B1Z sp2_sp3_144 O62 C61 C60 H60A -120.000 10.00 6 -B1Z sp2_sp3_145 N63 C61 C60 H60 180.000 10.00 6 -B1Z sp2_sp3_146 N63 C61 C60 C18 -60.000 10.00 6 -B1Z sp2_sp3_147 N63 C61 C60 H60A 60.000 10.00 6 -B1Z sp2_sp2_93 C60 C61 N63 HN63 180.000 5.00 2 -B1Z sp2_sp2_94 C60 C61 N63 HN6A 0.000 5.00 2 -B1Z sp2_sp2_95 O62 C61 N63 HN63 0.000 5.00 2 -B1Z sp2_sp2_96 O62 C61 N63 HN6A 180.000 5.00 2 +B1Z sp3_sp3_1 C3R O2P P O3P -60.000 10.0 3 +B1Z sp3_sp3_2 C2P O3P P O2P 180.000 10.0 3 +B1Z const_0 C6B C7B C8B N1B 180.000 0.0 1 +B1Z const_1 N7A C8A N9A C1A 180.000 0.0 1 +B1Z const_2 N1B C8B C9B N3B 0.000 0.0 1 +B1Z sp2_sp2_1 N1A C6A N0A HN0A 0.000 5.0 2 +B1Z sp2_sp3_1 C4B C5B C0B H0B 150.000 20.0 6 +B1Z sp2_sp2_2 C9 C10 C11 C12 180.000 5.0 2 +B1Z sp2_sp3_2 C10 C11 C12 C46 60.000 20.0 6 +B1Z sp2_sp2_3 C10 C11 N23 C14 180.000 5.0 1 +B1Z sp3_sp3_3 C46 C12 C13 C48 -60.000 10.0 3 +B1Z sp3_sp3_4 C47 C12 C46 H46 -60.000 10.0 3 +B1Z sp3_sp3_5 C46 C12 C47 H47 -60.000 10.0 3 +B1Z sp2_sp3_3 C15 C14 C13 C48 -60.000 20.0 6 +B1Z sp3_sp3_6 C12 C13 C48 C49 180.000 10.0 3 +B1Z sp2_sp2_4 C13 C14 C15 C53 0.000 5.0 2 +B1Z sp2_sp2_5 C15 C14 N23 C11 180.000 5.0 1 +B1Z sp2_sp2_6 C53 C15 C16 C17 180.000 5.0 2 +B1Z sp2_sp3_4 C14 C15 C53 H53 0.000 20.0 6 +B1Z sp2_sp3_5 C15 C16 C17 C54 -60.000 20.0 6 +B1Z sp2_sp2_7 C15 C16 N24 C19 180.000 5.0 1 +B1Z sp3_sp3_7 C54 C17 C18 C60 -60.000 10.0 3 +B1Z sp3_sp3_8 C55 C17 C54 H54 -60.000 10.0 3 +B1Z sp3_sp3_9 C54 C17 C55 C56 -60.000 10.0 3 +B1Z sp3_sp3_10 C20 C1 C2 C25 -60.000 10.0 3 +B1Z sp3_sp3_11 C20 C1 C19 C18 60.000 10.0 3 +B1Z sp3_sp3_12 C2 C1 C20 H20 180.000 10.0 3 +B1Z sp2_sp3_6 C4 N21 C1 C20 -120.000 20.0 6 +B1Z sp3_sp3_13 C60 C18 C19 C1 60.000 10.0 3 +B1Z sp3_sp3_14 C17 C18 C60 C61 180.000 10.0 3 +B1Z sp2_sp3_7 C16 N24 C19 C1 120.000 20.0 6 +B1Z sp2_sp3_8 C4D N9A C1A C2A 150.000 20.0 6 +B1Z sp3_sp3_15 O6A C1A C2A O7A 180.000 10.0 3 +B1Z sp3_sp3_16 C2A C1A O6A C4A 180.000 10.0 3 +B1Z const_3 N3A C2C N1A C6A 0.000 0.0 1 +B1Z const_4 N0A C6A N1A C2C 180.000 0.0 1 +B1Z sp2_sp3_9 C5B C6B C1B H1B 150.000 20.0 6 +B1Z const_5 C7B C8B N1B C1R 0.000 0.0 1 +B1Z sp2_sp3_10 C2B N1B C1R C2R 150.000 20.0 6 +B1Z const_6 N3B C2B N1B C1R 180.000 0.0 1 +B1Z sp3_sp3_17 N59 C1P C2P C3P 180.000 10.0 3 +B1Z sp2_sp3_11 C57 N59 C1P C2P 120.000 20.0 6 +B1Z sp3_sp3_18 N1B C1R C2R O7R 60.000 10.0 3 +B1Z sp3_sp3_19 N1B C1R O6R C4R 60.000 10.0 3 +B1Z sp3_sp3_20 C25 C2 C3 C30 -60.000 10.0 3 +B1Z sp3_sp3_21 C26 C2 C25 H25 -60.000 10.0 3 +B1Z sp3_sp3_22 C25 C2 C26 C27 -60.000 10.0 3 +B1Z sp2_sp3_12 O28 C27 C26 C2 120.000 20.0 6 +B1Z sp2_sp2_8 C26 C27 N29 HN29 180.000 5.0 2 +B1Z sp3_sp3_23 O7A C2A C3A O8A -60.000 10.0 3 +B1Z sp3_sp3_24 C1A C2A O7A HO7A 180.000 10.0 3 +B1Z const_7 N1B C2B N3B C9B 0.000 0.0 1 +B1Z sp2_sp3_13 C5 C4 C3 C30 -60.000 20.0 6 +B1Z sp3_sp3_25 C2 C3 C30 C31 180.000 10.0 3 +B1Z const_8 N1A C2C N3A C4D 0.000 0.0 1 +B1Z sp3_sp3_26 C1P C2P C3P H3P 180.000 10.0 3 +B1Z sp3_sp3_27 C1P C2P O3P P 180.000 10.0 3 +B1Z sp3_sp3_28 C2R C3R O2P P 180.000 10.0 3 +B1Z sp3_sp3_29 C1R C2R O7R HO7R 180.000 10.0 3 +B1Z sp3_sp3_30 O7R C2R C3R O2P -60.000 10.0 3 +B1Z sp3_sp3_31 C3 C30 C31 C32 180.000 10.0 3 +B1Z sp2_sp3_14 O33 C32 C31 C30 120.000 20.0 6 +B1Z sp2_sp2_9 C31 C32 N34 HN34 180.000 5.0 2 +B1Z sp2_sp2_10 C5 C4 N21 C1 180.000 5.0 1 +B1Z sp2_sp2_11 C3 C4 C5 C35 0.000 5.0 2 +B1Z sp2_sp3_15 O39 C38 C37 C7 120.000 20.0 6 +B1Z sp2_sp2_12 C37 C38 N40 HN40 180.000 5.0 2 +B1Z sp3_sp3_32 C2A C3A O8A HO8A 180.000 10.0 3 +B1Z sp3_sp3_33 O8A C3A C4A C5A 60.000 10.0 3 +B1Z const_9 C5E C4D N3A C2C 0.000 0.0 1 +B1Z const_10 C4B C9B N3B C2B 180.000 0.0 1 +B1Z sp3_sp3_34 O2P C3R C4R C5R 60.000 10.0 3 +B1Z sp2_sp3_16 C4 C5 C35 H35 0.000 20.0 6 +B1Z sp2_sp2_13 C35 C5 C6 C7 180.000 5.0 2 +B1Z sp3_sp3_35 C8 C41 C42 C43 180.000 10.0 3 +B1Z sp2_sp3_17 O44 C43 C42 C41 120.000 20.0 6 +B1Z sp2_sp2_14 C42 C43 N45 HN45 180.000 5.0 2 +B1Z sp3_sp3_36 C13 C48 C49 C50 180.000 10.0 3 +B1Z sp2_sp3_18 O51 C50 C49 C48 120.000 20.0 6 +B1Z sp2_sp2_15 C5 C6 N22 C9 180.000 5.0 1 +B1Z sp2_sp3_19 C5 C6 C7 C36 -60.000 20.0 6 +B1Z sp3_sp3_37 C3A C4A C5A H5AA 180.000 10.0 3 +B1Z sp3_sp3_38 C5A C4A O6A C1A 180.000 10.0 3 +B1Z const_11 C5B C4B C9B N3B 180.000 0.0 1 +B1Z const_12 C9B C4B C5B C0B 180.000 0.0 1 +B1Z const_13 N3A C4D N9A C1A 0.000 0.0 1 +B1Z const_14 N3A C4D C5E C6A 0.000 0.0 1 +B1Z sp3_sp3_39 C3R C4R C5R O8R 180.000 10.0 3 +B1Z sp3_sp3_40 C5R C4R O6R C1R 180.000 10.0 3 +B1Z sp2_sp2_16 C49 C50 N52 HN52 180.000 5.0 2 +B1Z sp3_sp3_41 H36 C36 C7 C37 60.000 10.0 3 +B1Z sp3_sp3_42 C38 C37 C7 C36 60.000 10.0 3 +B1Z sp3_sp3_43 C36 C7 C8 C41 -60.000 10.0 3 +B1Z sp3_sp3_44 C17 C55 C56 C57 180.000 10.0 3 +B1Z sp2_sp3_20 O58 C57 C56 C55 120.000 20.0 6 +B1Z sp2_sp2_17 C56 C57 N59 C1P 180.000 5.0 2 +B1Z const_15 C0B C5B C6B C1B 0.000 0.0 1 +B1Z const_16 C4D C5E C6A N0A 180.000 0.0 1 +B1Z const_17 C4D C5E N7A C8A 0.000 0.0 1 +B1Z sp3_sp3_45 C4R C5R O8R HO8R 180.000 10.0 3 +B1Z sp3_sp3_46 C42 C41 C8 C7 180.000 10.0 3 +B1Z sp2_sp3_21 C10 C9 C8 C41 -60.000 20.0 6 +B1Z sp2_sp3_22 O62 C61 C60 C18 120.000 20.0 6 +B1Z sp2_sp2_18 C60 C61 N63 HN63 180.000 5.0 2 +B1Z const_18 C1B C6B C7B C8B 180.000 0.0 1 +B1Z const_19 N9A C8A N7A C5E 0.000 0.0 1 +B1Z sp2_sp2_19 C11 C10 C9 C8 180.000 5.0 2 +B1Z sp2_sp2_20 C10 C9 N22 C6 180.000 5.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +B1Z chir_1 P O2P O3P O4P both +B1Z chir_2 C1 N21 C19 C2 negative +B1Z chir_3 C2 C1 C3 C26 positive +B1Z chir_4 C3 C4 C2 C30 positive +B1Z chir_5 C7 C6 C8 C37 positive +B1Z chir_6 C8 C9 C7 C41 positive +B1Z chir_7 C12 C11 C13 C46 both +B1Z chir_8 C13 C14 C12 C48 positive +B1Z chir_9 C17 C16 C18 C55 negative +B1Z chir_10 C18 C19 C17 C60 negative +B1Z chir_11 C19 N24 C1 C18 negative +B1Z chir_12 C1A O6A N9A C2A negative +B1Z chir_13 C1R O6R N1B C2R positive +B1Z chir_14 C2A O7A C1A C3A negative +B1Z chir_15 C2P O3P C1P C3P negative +B1Z chir_16 C2R O7R C1R C3R negative +B1Z chir_17 C3A O8A C4A C2A positive +B1Z chir_18 C3R O2P C4R C2R positive +B1Z chir_19 C4A O6A C3A C5A negative +B1Z chir_20 C4R O6R C3R C5R negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -B1Z plan-1 C3 0.020 -B1Z plan-1 C4 0.020 -B1Z plan-1 C5 0.020 -B1Z plan-1 N21 0.020 -B1Z plan-2 C35 0.020 -B1Z plan-2 C4 0.020 -B1Z plan-2 C5 0.020 -B1Z plan-2 C6 0.020 -B1Z plan-3 C5 0.020 -B1Z plan-3 C6 0.020 -B1Z plan-3 C7 0.020 -B1Z plan-3 N22 0.020 -B1Z plan-4 C10 0.020 -B1Z plan-4 C8 0.020 -B1Z plan-4 C9 0.020 -B1Z plan-4 N22 0.020 -B1Z plan-5 C6A 0.020 -B1Z plan-5 HN0A 0.020 -B1Z plan-5 HN0B 0.020 -B1Z plan-5 N0A 0.020 -B1Z plan-6 C10 0.020 -B1Z plan-6 C11 0.020 -B1Z plan-6 C9 0.020 -B1Z plan-6 H10 0.020 -B1Z plan-7 C10 0.020 -B1Z plan-7 C11 0.020 -B1Z plan-7 C12 0.020 -B1Z plan-7 N23 0.020 -B1Z plan-8 C13 0.020 -B1Z plan-8 C14 0.020 -B1Z plan-8 C15 0.020 -B1Z plan-8 N23 0.020 -B1Z plan-9 C14 0.020 -B1Z plan-9 C15 0.020 -B1Z plan-9 C16 0.020 -B1Z plan-9 C53 0.020 -B1Z plan-10 C15 0.020 -B1Z plan-10 C16 0.020 -B1Z plan-10 C17 0.020 -B1Z plan-10 N24 0.020 -B1Z plan-11 C26 0.020 -B1Z plan-11 C27 0.020 -B1Z plan-11 N29 0.020 -B1Z plan-11 O28 0.020 -B1Z plan-12 C27 0.020 -B1Z plan-12 HN29 0.020 -B1Z plan-12 HN2A 0.020 -B1Z plan-12 N29 0.020 -B1Z plan-13 C31 0.020 -B1Z plan-13 C32 0.020 -B1Z plan-13 N34 0.020 -B1Z plan-13 O33 0.020 -B1Z plan-14 C32 0.020 -B1Z plan-14 HN34 0.020 -B1Z plan-14 HN3A 0.020 -B1Z plan-14 N34 0.020 -B1Z plan-15 C37 0.020 -B1Z plan-15 C38 0.020 -B1Z plan-15 N40 0.020 -B1Z plan-15 O39 0.020 -B1Z plan-16 C38 0.020 -B1Z plan-16 HN40 0.020 -B1Z plan-16 HN4A 0.020 -B1Z plan-16 N40 0.020 -B1Z plan-17 C42 0.020 -B1Z plan-17 C43 0.020 -B1Z plan-17 N45 0.020 -B1Z plan-17 O44 0.020 -B1Z plan-18 C43 0.020 -B1Z plan-18 HN45 0.020 -B1Z plan-18 HN4B 0.020 -B1Z plan-18 N45 0.020 -B1Z plan-19 C49 0.020 -B1Z plan-19 C50 0.020 -B1Z plan-19 N52 0.020 -B1Z plan-19 O51 0.020 -B1Z plan-20 C50 0.020 -B1Z plan-20 HN52 0.020 -B1Z plan-20 HN5A 0.020 -B1Z plan-20 N52 0.020 -B1Z plan-21 C56 0.020 -B1Z plan-21 C57 0.020 -B1Z plan-21 N59 0.020 -B1Z plan-21 O58 0.020 -B1Z plan-22 C1P 0.020 -B1Z plan-22 C57 0.020 -B1Z plan-22 HN59 0.020 -B1Z plan-22 N59 0.020 -B1Z plan-23 C4A 0.020 -B1Z plan-23 C5A 0.020 -B1Z plan-23 H5AA 0.020 -B1Z plan-23 H5AB 0.020 -B1Z plan-24 C60 0.020 -B1Z plan-24 C61 0.020 -B1Z plan-24 N63 0.020 -B1Z plan-24 O62 0.020 -B1Z plan-25 C61 0.020 -B1Z plan-25 HN63 0.020 -B1Z plan-25 HN6A 0.020 -B1Z plan-25 N63 0.020 -B1Z plan-26 C1A 0.020 -B1Z plan-26 C2C 0.020 -B1Z plan-26 C4D 0.020 -B1Z plan-26 C5E 0.020 -B1Z plan-26 C6A 0.020 -B1Z plan-26 C8A 0.020 -B1Z plan-26 H2C 0.020 -B1Z plan-26 H8A 0.020 -B1Z plan-26 N0A 0.020 -B1Z plan-26 N1A 0.020 -B1Z plan-26 N3A 0.020 -B1Z plan-26 N7A 0.020 -B1Z plan-26 N9A 0.020 -B1Z plan-27 C0B 0.020 -B1Z plan-27 C1B 0.020 -B1Z plan-27 C1R 0.020 -B1Z plan-27 C2B 0.020 -B1Z plan-27 C4B 0.020 -B1Z plan-27 C5B 0.020 -B1Z plan-27 C6B 0.020 -B1Z plan-27 C7B 0.020 -B1Z plan-27 C8B 0.020 -B1Z plan-27 C9B 0.020 -B1Z plan-27 H2B 0.020 -B1Z plan-27 H4B 0.020 -B1Z plan-27 H7B 0.020 -B1Z plan-27 N1B 0.020 -B1Z plan-27 N3B 0.020 +B1Z plan-29 CO 0.060 +B1Z plan-29 N21 0.060 +B1Z plan-29 C1 0.060 +B1Z plan-29 C4 0.060 +B1Z plan-30 CO 0.060 +B1Z plan-30 N22 0.060 +B1Z plan-30 C6 0.060 +B1Z plan-30 C9 0.060 +B1Z plan-31 CO 0.060 +B1Z plan-31 N24 0.060 +B1Z plan-31 C16 0.060 +B1Z plan-31 C19 0.060 +B1Z plan-32 CO 0.060 +B1Z plan-32 N3B 0.060 +B1Z plan-32 C2B 0.060 +B1Z plan-32 C9B 0.060 +B1Z plan-33 CO 0.060 +B1Z plan-33 N23 0.060 +B1Z plan-33 C11 0.060 +B1Z plan-33 C14 0.060 +B1Z plan-1 C0B 0.020 +B1Z plan-1 C1B 0.020 +B1Z plan-1 C4B 0.020 +B1Z plan-1 C5B 0.020 +B1Z plan-1 C6B 0.020 +B1Z plan-1 C7B 0.020 +B1Z plan-1 C8B 0.020 +B1Z plan-1 C9B 0.020 +B1Z plan-1 H4B 0.020 +B1Z plan-1 H7B 0.020 +B1Z plan-1 N1B 0.020 +B1Z plan-1 N3B 0.020 +B1Z plan-2 C1A 0.020 +B1Z plan-2 C4D 0.020 +B1Z plan-2 C5E 0.020 +B1Z plan-2 C6A 0.020 +B1Z plan-2 C8A 0.020 +B1Z plan-2 H8A 0.020 +B1Z plan-2 N3A 0.020 +B1Z plan-2 N7A 0.020 +B1Z plan-2 N9A 0.020 +B1Z plan-3 C1R 0.020 +B1Z plan-3 C2B 0.020 +B1Z plan-3 C4B 0.020 +B1Z plan-3 C7B 0.020 +B1Z plan-3 C8B 0.020 +B1Z plan-3 C9B 0.020 +B1Z plan-3 H2B 0.020 +B1Z plan-3 N1B 0.020 +B1Z plan-3 N3B 0.020 +B1Z plan-4 C2C 0.020 +B1Z plan-4 C4D 0.020 +B1Z plan-4 C5E 0.020 +B1Z plan-4 C6A 0.020 +B1Z plan-4 H2C 0.020 +B1Z plan-4 N0A 0.020 +B1Z plan-4 N1A 0.020 +B1Z plan-4 N3A 0.020 +B1Z plan-4 N7A 0.020 +B1Z plan-4 N9A 0.020 +B1Z plan-5 C3 0.020 +B1Z plan-5 C4 0.020 +B1Z plan-5 C5 0.020 +B1Z plan-5 N21 0.020 +B1Z plan-6 C35 0.020 +B1Z plan-6 C4 0.020 +B1Z plan-6 C5 0.020 +B1Z plan-6 C6 0.020 +B1Z plan-7 C5 0.020 +B1Z plan-7 C6 0.020 +B1Z plan-7 C7 0.020 +B1Z plan-7 N22 0.020 +B1Z plan-8 C10 0.020 +B1Z plan-8 C8 0.020 +B1Z plan-8 C9 0.020 +B1Z plan-8 N22 0.020 +B1Z plan-9 C6A 0.020 +B1Z plan-9 HN0A 0.020 +B1Z plan-9 HN0B 0.020 +B1Z plan-9 N0A 0.020 +B1Z plan-10 C10 0.020 +B1Z plan-10 C11 0.020 +B1Z plan-10 C9 0.020 +B1Z plan-10 H10 0.020 +B1Z plan-11 C10 0.020 +B1Z plan-11 C11 0.020 +B1Z plan-11 C12 0.020 +B1Z plan-11 N23 0.020 +B1Z plan-12 C13 0.020 +B1Z plan-12 C14 0.020 +B1Z plan-12 C15 0.020 +B1Z plan-12 N23 0.020 +B1Z plan-13 C14 0.020 +B1Z plan-13 C15 0.020 +B1Z plan-13 C16 0.020 +B1Z plan-13 C53 0.020 +B1Z plan-14 C15 0.020 +B1Z plan-14 C16 0.020 +B1Z plan-14 C17 0.020 +B1Z plan-14 N24 0.020 +B1Z plan-15 C26 0.020 +B1Z plan-15 C27 0.020 +B1Z plan-15 N29 0.020 +B1Z plan-15 O28 0.020 +B1Z plan-16 C27 0.020 +B1Z plan-16 HN29 0.020 +B1Z plan-16 HN2A 0.020 +B1Z plan-16 N29 0.020 +B1Z plan-17 C31 0.020 +B1Z plan-17 C32 0.020 +B1Z plan-17 N34 0.020 +B1Z plan-17 O33 0.020 +B1Z plan-18 C32 0.020 +B1Z plan-18 HN34 0.020 +B1Z plan-18 HN3A 0.020 +B1Z plan-18 N34 0.020 +B1Z plan-19 C37 0.020 +B1Z plan-19 C38 0.020 +B1Z plan-19 N40 0.020 +B1Z plan-19 O39 0.020 +B1Z plan-20 C38 0.020 +B1Z plan-20 HN40 0.020 +B1Z plan-20 HN4A 0.020 +B1Z plan-20 N40 0.020 +B1Z plan-21 C42 0.020 +B1Z plan-21 C43 0.020 +B1Z plan-21 N45 0.020 +B1Z plan-21 O44 0.020 +B1Z plan-22 C43 0.020 +B1Z plan-22 HN45 0.020 +B1Z plan-22 HN4B 0.020 +B1Z plan-22 N45 0.020 +B1Z plan-23 C49 0.020 +B1Z plan-23 C50 0.020 +B1Z plan-23 N52 0.020 +B1Z plan-23 O51 0.020 +B1Z plan-24 C50 0.020 +B1Z plan-24 HN52 0.020 +B1Z plan-24 HN5A 0.020 +B1Z plan-24 N52 0.020 +B1Z plan-25 C56 0.020 +B1Z plan-25 C57 0.020 +B1Z plan-25 N59 0.020 +B1Z plan-25 O58 0.020 +B1Z plan-26 C1P 0.020 +B1Z plan-26 C57 0.020 +B1Z plan-26 HN59 0.020 +B1Z plan-26 N59 0.020 +B1Z plan-27 C60 0.020 +B1Z plan-27 C61 0.020 +B1Z plan-27 N63 0.020 +B1Z plan-27 O62 0.020 +B1Z plan-28 C61 0.020 +B1Z plan-28 HN63 0.020 +B1Z plan-28 HN6A 0.020 +B1Z plan-28 N63 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +B1Z ring-1 C4B YES +B1Z ring-1 C5B YES +B1Z ring-1 C6B YES +B1Z ring-1 C7B YES +B1Z ring-1 C8B YES +B1Z ring-1 C9B YES +B1Z ring-2 C4D YES +B1Z ring-2 C5E YES +B1Z ring-2 N7A YES +B1Z ring-2 C8A YES +B1Z ring-2 N9A YES +B1Z ring-3 N1B YES +B1Z ring-3 C2B YES +B1Z ring-3 N3B YES +B1Z ring-3 C8B YES +B1Z ring-3 C9B YES +B1Z ring-4 C11 NO +B1Z ring-4 C12 NO +B1Z ring-4 C13 NO +B1Z ring-4 C14 NO +B1Z ring-4 N23 NO +B1Z ring-5 C16 NO +B1Z ring-5 C17 NO +B1Z ring-5 C18 NO +B1Z ring-5 C19 NO +B1Z ring-5 N24 NO +B1Z ring-6 C1 NO +B1Z ring-6 C2 NO +B1Z ring-6 C3 NO +B1Z ring-6 C4 NO +B1Z ring-6 N21 NO +B1Z ring-7 C1A NO +B1Z ring-7 C2A NO +B1Z ring-7 C3A NO +B1Z ring-7 C4A NO +B1Z ring-7 O6A NO +B1Z ring-8 N1A YES +B1Z ring-8 C2C YES +B1Z ring-8 N3A YES +B1Z ring-8 C4D YES +B1Z ring-8 C5E YES +B1Z ring-8 C6A YES +B1Z ring-9 C1R NO +B1Z ring-9 C2R NO +B1Z ring-9 C3R NO +B1Z ring-9 C4R NO +B1Z ring-9 O6R NO +B1Z ring-10 C6 NO +B1Z ring-10 C7 NO +B1Z ring-10 C8 NO +B1Z ring-10 C9 NO +B1Z ring-10 N22 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +B1Z acedrg 311 'dictionary generator' +B1Z 'acedrg_database' 12 'data source' +B1Z rdkit 2019.09.1 'Chemoinformatics tool' +B1Z servalcat 0.4.93 'optimization tool' +B1Z metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/B22.cif b/b/B22.cif index 86793905b..1efda5aad 100644 --- a/b/B22.cif +++ b/b/B22.cif @@ -7,75 +7,76 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -B22 B22 '"[2,2'-{[2-({3-[({2-[4-(AMINOSULFONY' NON-POLYMER 57 35 . +B22 B22 . NON-POLYMER 56 34 . data_comp_B22 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B22 OXC O O -0.500 0.000 0.000 0.000 -B22 C24 C C 0.000 0.633 -0.766 -0.760 -B22 OXD O O2 -0.500 1.314 -0.369 -1.732 -B22 CU CU CU 0.000 2.524 -1.334 -1.732 -B22 OXB O O2 -0.500 3.202 -2.655 -2.223 -B22 C22 C C 0.000 2.405 -3.540 -1.838 -B22 OXA O O -0.500 2.636 -4.403 -0.963 -B22 C21 C CH2 0.000 1.069 -3.375 -2.663 -B22 H211 H H 0.000 0.790 -4.283 -3.203 -B22 H212 H H 0.000 1.102 -2.535 -3.360 -B22 C23 C CH2 0.000 0.650 -2.262 -0.583 -B22 H231 H H 0.000 0.134 -2.427 0.365 -B22 H232 H H 0.000 1.708 -2.507 -0.467 -B22 N20 N NT 0.000 0.069 -3.102 -1.603 -B22 C19 C CH2 0.000 -1.052 -2.391 -2.223 -B22 H191 H H 0.000 -1.373 -2.928 -3.118 -B22 H192 H H 0.000 -0.734 -1.383 -2.500 -B22 C18 C C 0.000 -2.197 -2.308 -1.246 -B22 O18 O O 0.000 -2.087 -2.795 -0.141 -B22 N17 N NH1 0.000 -3.343 -1.692 -1.600 -B22 HN17 H H 0.000 -3.405 -1.214 -2.488 -B22 C15 C CR6 0.000 -4.444 -1.716 -0.739 -B22 C14 C CR16 0.000 -4.726 -2.860 -0.002 -B22 H14 H H 0.000 -4.091 -3.732 -0.097 -B22 C13 C CR16 0.000 -5.814 -2.889 0.851 -B22 H13 H H 0.000 -6.028 -3.783 1.423 -B22 C12 C CR16 0.000 -6.628 -1.781 0.975 -B22 H12 H H 0.000 -7.480 -1.808 1.644 -B22 C16 C CR16 0.000 -5.259 -0.600 -0.625 -B22 H16 H H 0.000 -5.047 0.290 -1.204 -B22 C11 C CR6 0.000 -6.354 -0.627 0.240 -B22 C10 C C 0.000 -7.224 0.561 0.372 -B22 O10 O O 0.000 -6.983 1.565 -0.270 -B22 N9 N NH1 0.000 -8.284 0.531 1.203 -B22 HN9 H H 0.000 -8.484 -0.303 1.737 -B22 C8 C CH2 0.000 -9.146 1.708 1.334 -B22 H81 H H 0.000 -9.578 1.951 0.362 -B22 H82 H H 0.000 -8.554 2.554 1.690 -B22 C7 C CH2 0.000 -10.267 1.412 2.333 -B22 H71 H H 0.000 -9.832 1.167 3.305 -B22 H72 H H 0.000 -10.857 0.565 1.976 -B22 C1 C CR6 0.000 -11.153 2.623 2.468 -B22 C6 C CR16 0.000 -10.871 3.584 3.420 -B22 H6 H H 0.000 -10.013 3.465 4.072 -B22 C5 C CR16 0.000 -11.683 4.696 3.542 -B22 H5 H H 0.000 -11.459 5.451 4.285 -B22 C4 C CR6 0.000 -12.781 4.843 2.715 -B22 C3 C CR16 0.000 -13.062 3.883 1.762 -B22 H3 H H 0.000 -13.920 4.001 1.111 -B22 C2 C CR16 0.000 -12.248 2.773 1.638 -B22 H2 H H 0.000 -12.469 2.020 0.891 -B22 S S ST 0.000 -13.818 6.258 2.873 -B22 O1 O OS 0.000 -14.472 6.400 1.620 -B22 O2 O OS 0.000 -13.021 7.254 3.502 -B22 N1 N NH2 0.000 -15.008 5.882 3.962 -B22 HN11 H H 0.000 -15.991 5.911 3.693 -B22 HN12 H H 0.000 -14.777 5.616 4.918 +B22 CU CU CU CU 2.00 11.491 0.426 2.862 +B22 S S S S3 0 10.562 -0.464 14.393 +B22 O1 O1 O O 0 10.087 0.753 13.819 +B22 O2 O2 O O 0 9.622 -1.499 14.676 +B22 N1 N1 N N32 0 11.269 -0.083 15.779 +B22 C1 C1 C CR6 0 13.733 -2.260 11.641 +B22 C2 C2 C CR16 0 13.222 -2.972 12.723 +B22 C3 C3 C CR16 0 12.258 -2.433 13.553 +B22 C4 C4 C CR6 0 11.791 -1.148 13.318 +B22 C5 C5 C CR16 0 12.295 -0.411 12.255 +B22 C6 C6 C CR16 0 13.255 -0.969 11.433 +B22 C7 C7 C CH2 0 14.795 -2.861 10.741 +B22 C8 C8 C CH2 0 14.323 -4.004 9.861 +B22 N9 N9 N NH1 0 13.382 -3.569 8.828 +B22 C10 C10 C C 0 13.721 -3.319 7.549 +B22 O10 O10 O O 0 14.907 -3.229 7.206 +B22 C11 C11 C CR6 0 12.623 -3.247 6.507 +B22 C12 C12 C CR16 0 11.293 -3.600 6.742 +B22 C13 C13 C CR16 0 10.351 -3.504 5.735 +B22 C14 C14 C CR16 0 10.702 -3.043 4.486 +B22 C15 C15 C CR6 0 12.025 -2.687 4.215 +B22 C16 C16 C CR16 0 12.969 -2.781 5.240 +B22 N17 N17 N NH1 0 12.293 -2.217 2.897 +B22 C18 C18 C C 0 13.470 -1.900 2.273 +B22 O18 O18 O O 0 14.598 -2.040 2.754 +B22 C19 C19 C CH2 0 13.317 -1.322 0.873 +B22 N20 N20 N N30 0 12.471 -0.117 0.841 +B22 C21 C21 C CH2 0 11.233 -0.170 0.042 +B22 C22 C22 C C 0 10.006 0.331 0.806 +B22 OXA OXA O O 0 9.216 1.074 0.184 +B22 OXB OXB O OC -1 9.870 -0.036 1.997 +B22 C23 C23 C CH2 0 13.198 1.162 0.778 +B22 C24 C24 C C 0 13.966 1.504 2.061 +B22 OXC OXC O O 0 15.093 2.024 1.920 +B22 OXD OXD O OC -1 13.419 1.246 3.161 +B22 HN12 HN12 H H 0 11.931 0.457 15.687 +B22 HN11 HN11 H H 0 10.712 0.101 16.407 +B22 H2 H2 H H 0 13.530 -3.849 12.885 +B22 H3 H3 H H 0 11.921 -2.932 14.271 +B22 H5 H5 H H 0 11.985 0.457 12.091 +B22 H6 H6 H H 0 13.591 -0.463 10.710 +B22 H71 H71 H H 0 15.530 -3.186 11.300 +B22 H72 H72 H H 0 15.162 -2.159 10.164 +B22 H81 H81 H H 0 13.887 -4.676 10.419 +B22 H82 H82 H H 0 15.098 -4.425 9.443 +B22 HN9 HN9 H H 0 12.580 -3.429 9.119 +B22 H12 H12 H H 0 11.030 -3.920 7.585 +B22 H13 H13 H H 0 9.458 -3.750 5.906 +B22 H14 H14 H H 0 10.050 -2.985 3.809 +B22 H16 H16 H H 0 13.853 -2.535 5.066 +B22 HN17 HN17 H H 0 11.574 -2.111 2.396 +B22 H191 H191 H H 0 12.940 -2.014 0.293 +B22 H192 H192 H H 0 14.207 -1.108 0.526 +B22 H212 H212 H H 0 11.056 -1.089 -0.244 +B22 H211 H211 H H 0 11.342 0.369 -0.768 +B22 H231 H231 H H 0 12.564 1.888 0.605 +B22 H232 H232 H H 0 13.827 1.143 0.028 loop_ _chem_comp_tree.comp_id @@ -83,135 +84,197 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -B22 OXC n/a C24 START -B22 C24 OXC C23 . -B22 OXD C24 CU . -B22 CU OXD OXB . -B22 OXB CU C22 . -B22 C22 OXB C21 . -B22 OXA C22 . . -B22 C21 C22 H212 . -B22 H211 C21 . . -B22 H212 C21 . . -B22 C23 C24 N20 . -B22 H231 C23 . . -B22 H232 C23 . . -B22 N20 C23 C19 . -B22 C19 N20 C18 . -B22 H191 C19 . . -B22 H192 C19 . . -B22 C18 C19 N17 . -B22 O18 C18 . . -B22 N17 C18 C15 . -B22 HN17 N17 . . -B22 C15 N17 C16 . -B22 C14 C15 C13 . -B22 H14 C14 . . -B22 C13 C14 C12 . -B22 H13 C13 . . -B22 C12 C13 H12 . -B22 H12 C12 . . -B22 C16 C15 C11 . -B22 H16 C16 . . -B22 C11 C16 C10 . -B22 C10 C11 N9 . -B22 O10 C10 . . -B22 N9 C10 C8 . -B22 HN9 N9 . . -B22 C8 N9 C7 . -B22 H81 C8 . . -B22 H82 C8 . . -B22 C7 C8 C1 . -B22 H71 C7 . . -B22 H72 C7 . . -B22 C1 C7 C6 . -B22 C6 C1 C5 . -B22 H6 C6 . . -B22 C5 C6 C4 . -B22 H5 C5 . . -B22 C4 C5 S . -B22 C3 C4 C2 . -B22 H3 C3 . . -B22 C2 C3 H2 . -B22 H2 C2 . . -B22 S C4 N1 . -B22 O1 S . . -B22 O2 S . . -B22 N1 S HN12 . -B22 HN11 N1 . . -B22 HN12 N1 . END -B22 C1 C2 . ADD -B22 C11 C12 . ADD -B22 N20 C21 . ADD +B22 OXC n/a C24 START +B22 C24 OXC C23 . +B22 OXD C24 CU . +B22 CU OXD OXB . +B22 OXB CU C22 . +B22 C22 OXB C21 . +B22 OXA C22 . . +B22 C21 C22 H212 . +B22 H211 C21 . . +B22 H212 C21 . . +B22 C23 C24 N20 . +B22 H231 C23 . . +B22 H232 C23 . . +B22 N20 C23 C19 . +B22 C19 N20 C18 . +B22 H191 C19 . . +B22 H192 C19 . . +B22 C18 C19 N17 . +B22 O18 C18 . . +B22 N17 C18 C15 . +B22 HN17 N17 . . +B22 C15 N17 C16 . +B22 C14 C15 C13 . +B22 H14 C14 . . +B22 C13 C14 C12 . +B22 H13 C13 . . +B22 C12 C13 H12 . +B22 H12 C12 . . +B22 C16 C15 C11 . +B22 H16 C16 . . +B22 C11 C16 C10 . +B22 C10 C11 N9 . +B22 O10 C10 . . +B22 N9 C10 C8 . +B22 HN9 N9 . . +B22 C8 N9 C7 . +B22 H81 C8 . . +B22 H82 C8 . . +B22 C7 C8 C1 . +B22 H71 C7 . . +B22 H72 C7 . . +B22 C1 C7 C6 . +B22 C6 C1 C5 . +B22 H6 C6 . . +B22 C5 C6 C4 . +B22 H5 C5 . . +B22 C4 C5 S . +B22 C3 C4 C2 . +B22 H3 C3 . . +B22 C2 C3 H2 . +B22 H2 C2 . . +B22 S C4 N1 . +B22 O1 S . . +B22 O2 S . . +B22 N1 S HN12 . +B22 HN11 N1 . . +B22 HN12 N1 . END +B22 C1 C2 . ADD +B22 C11 C12 . ADD +B22 N20 C21 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +B22 S S(C[6a]C[6a]2)(NHH)(O)2 +B22 O1 O(SC[6a]NO) +B22 O2 O(SC[6a]NO) +B22 N1 N(SC[6a]OO)(H)2 +B22 C1 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +B22 C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +B22 C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +B22 C4 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +B22 C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +B22 C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +B22 C7 C(C[6a]C[6a]2)(CHHN)(H)2 +B22 C8 C(CC[6a]HH)(NCH)(H)2 +B22 N9 N(CC[6a]O)(CCHH)(H) +B22 C10 C(C[6a]C[6a]2)(NCH)(O) +B22 O10 O(CC[6a]N) +B22 C11 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,1|H<1>,1|N<3>} +B22 C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +B22 C13 C[6a](C[6a]C[6a]H)2(H){1|N<3>,2|C<3>} +B22 C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +B22 C15 C[6a](C[6a]C[6a]H)2(NCH){1|H<1>,2|C<3>} +B22 C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +B22 N17 N(C[6a]C[6a]2)(CCO)(H) +B22 C18 C(NC[6a]H)(CHHN)(O) +B22 O18 O(CCN) +B22 C19 C(CNO)(NCC)(H)2 +B22 N20 N(CCHH)3 +B22 C21 C(COO)(NCC)(H)2 +B22 C22 C(CHHN)(O)2 +B22 OXA O(CCO) +B22 OXB O(CCO) +B22 C23 C(COO)(NCC)(H)2 +B22 C24 C(CHHN)(O)2 +B22 OXC O(CCO) +B22 OXD O(CCO) +B22 HN12 H(NHS) +B22 HN11 H(NHS) +B22 H2 H(C[6a]C[6a]2) +B22 H3 H(C[6a]C[6a]2) +B22 H5 H(C[6a]C[6a]2) +B22 H6 H(C[6a]C[6a]2) +B22 H71 H(CC[6a]CH) +B22 H72 H(CC[6a]CH) +B22 H81 H(CCHN) +B22 H82 H(CCHN) +B22 HN9 H(NCC) +B22 H12 H(C[6a]C[6a]2) +B22 H13 H(C[6a]C[6a]2) +B22 H14 H(C[6a]C[6a]2) +B22 H16 H(C[6a]C[6a]2) +B22 HN17 H(NC[6a]C) +B22 H191 H(CCHN) +B22 H192 H(CCHN) +B22 H212 H(CCHN) +B22 H211 H(CCHN) +B22 H231 H(CCHN) +B22 H232 H(CCHN) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B22 O1 S double 1.436 0.020 1.436 0.020 -B22 O2 S double 1.436 0.020 1.436 0.020 -B22 N1 S single 1.600 0.020 1.600 0.020 -B22 S C4 single 1.595 0.020 1.595 0.020 -B22 HN12 N1 single 1.036 0.016 0.914 0.007 -B22 HN11 N1 single 1.036 0.016 0.914 0.007 -B22 C1 C2 double 1.390 0.020 1.390 0.020 -B22 C6 C1 single 1.390 0.020 1.390 0.020 -B22 C1 C7 single 1.511 0.020 1.511 0.020 -B22 C2 C3 single 1.390 0.020 1.390 0.020 -B22 H2 C2 single 1.082 0.013 0.975 0.010 -B22 C3 C4 double 1.390 0.020 1.390 0.020 -B22 H3 C3 single 1.082 0.013 0.975 0.010 -B22 C4 C5 single 1.390 0.020 1.390 0.020 -B22 C5 C6 double 1.390 0.020 1.390 0.020 -B22 H5 C5 single 1.082 0.013 0.975 0.010 -B22 H6 C6 single 1.082 0.013 0.975 0.010 -B22 C7 C8 single 1.524 0.020 1.524 0.020 -B22 H71 C7 single 1.089 0.010 0.989 0.005 -B22 H72 C7 single 1.089 0.010 0.989 0.005 -B22 C8 N9 single 1.450 0.020 1.450 0.020 -B22 H81 C8 single 1.089 0.010 0.989 0.005 -B22 H82 C8 single 1.089 0.010 0.989 0.005 -B22 N9 C10 single 1.330 0.020 1.330 0.020 -B22 HN9 N9 single 1.016 0.010 0.899 0.007 -B22 O10 C10 double 1.220 0.020 1.220 0.020 -B22 C10 C11 single 1.500 0.020 1.500 0.020 -B22 C11 C12 single 1.390 0.020 1.390 0.020 -B22 C11 C16 double 1.390 0.020 1.390 0.020 -B22 C12 C13 double 1.390 0.020 1.390 0.020 -B22 H12 C12 single 1.082 0.013 0.975 0.010 -B22 C13 C14 single 1.390 0.020 1.390 0.020 -B22 H13 C13 single 1.082 0.013 0.975 0.010 -B22 C14 C15 double 1.390 0.020 1.390 0.020 -B22 H14 C14 single 1.082 0.013 0.975 0.010 -B22 C16 C15 single 1.390 0.020 1.390 0.020 -B22 C15 N17 single 1.350 0.020 1.350 0.020 -B22 H16 C16 single 1.082 0.013 0.975 0.010 -B22 N17 C18 single 1.330 0.020 1.330 0.020 -B22 HN17 N17 single 1.016 0.010 0.899 0.007 -B22 O18 C18 double 1.220 0.020 1.220 0.020 -B22 C18 C19 single 1.510 0.020 1.510 0.020 -B22 C19 N20 single 1.469 0.020 1.469 0.020 -B22 H191 C19 single 1.089 0.010 0.989 0.005 -B22 H192 C19 single 1.089 0.010 0.989 0.005 -B22 N20 C21 single 1.469 0.020 1.469 0.020 -B22 N20 C23 single 1.469 0.020 1.469 0.020 -B22 C21 C22 single 1.510 0.020 1.510 0.020 -B22 H212 C21 single 1.089 0.010 0.989 0.005 -B22 H211 C21 single 1.089 0.010 0.989 0.005 -B22 OXA C22 deloc 1.220 0.020 1.220 0.020 -B22 C22 OXB deloc 1.454 0.020 1.454 0.020 -B22 OXB CU single 2.010 0.020 2.010 0.020 -B22 C23 C24 single 1.510 0.020 1.510 0.020 -B22 H231 C23 single 1.089 0.010 0.989 0.005 -B22 H232 C23 single 1.089 0.010 0.989 0.005 -B22 C24 OXC deloc 1.220 0.020 1.220 0.020 -B22 OXD C24 deloc 1.454 0.020 1.454 0.020 -B22 CU OXD single 2.010 0.020 2.010 0.020 +B22 OXB CU SINGLE n 2.08 0.22 2.08 0.22 +B22 OXD CU SINGLE n 2.08 0.22 2.08 0.22 +B22 S O1 DOUBLE n 1.426 0.0100 1.426 0.0100 +B22 S O2 DOUBLE n 1.426 0.0100 1.426 0.0100 +B22 S N1 SINGLE n 1.602 0.0108 1.602 0.0108 +B22 S C4 SINGLE n 1.767 0.0100 1.767 0.0100 +B22 C1 C2 DOUBLE y 1.390 0.0116 1.390 0.0116 +B22 C1 C6 SINGLE y 1.390 0.0116 1.390 0.0116 +B22 C1 C7 SINGLE n 1.510 0.0117 1.510 0.0117 +B22 C2 C3 SINGLE y 1.382 0.0100 1.382 0.0100 +B22 C3 C4 DOUBLE y 1.387 0.0100 1.387 0.0100 +B22 C4 C5 SINGLE y 1.387 0.0100 1.387 0.0100 +B22 C5 C6 DOUBLE y 1.382 0.0100 1.382 0.0100 +B22 C7 C8 SINGLE n 1.509 0.0200 1.509 0.0200 +B22 C8 N9 SINGLE n 1.459 0.0100 1.459 0.0100 +B22 N9 C10 SINGLE n 1.337 0.0100 1.337 0.0100 +B22 C10 O10 DOUBLE n 1.230 0.0143 1.230 0.0143 +B22 C10 C11 SINGLE n 1.501 0.0108 1.501 0.0108 +B22 C11 C12 DOUBLE y 1.391 0.0100 1.391 0.0100 +B22 C11 C16 SINGLE y 1.388 0.0100 1.388 0.0100 +B22 C12 C13 SINGLE y 1.384 0.0100 1.384 0.0100 +B22 C13 C14 DOUBLE y 1.380 0.0100 1.380 0.0100 +B22 C14 C15 SINGLE y 1.393 0.0100 1.393 0.0100 +B22 C15 C16 DOUBLE y 1.392 0.0100 1.392 0.0100 +B22 C15 N17 SINGLE n 1.415 0.0100 1.415 0.0100 +B22 N17 C18 SINGLE n 1.352 0.0131 1.352 0.0131 +B22 C18 O18 DOUBLE n 1.234 0.0150 1.234 0.0150 +B22 C18 C19 SINGLE n 1.519 0.0108 1.519 0.0108 +B22 C19 N20 SINGLE n 1.458 0.0100 1.458 0.0100 +B22 N20 C21 SINGLE n 1.458 0.0101 1.458 0.0101 +B22 N20 C23 SINGLE n 1.458 0.0101 1.458 0.0101 +B22 C21 C22 SINGLE n 1.518 0.0200 1.518 0.0200 +B22 C22 OXA DOUBLE n 1.249 0.0161 1.249 0.0161 +B22 C22 OXB SINGLE n 1.249 0.0161 1.249 0.0161 +B22 C23 C24 SINGLE n 1.518 0.0200 1.518 0.0200 +B22 C24 OXC DOUBLE n 1.249 0.0161 1.249 0.0161 +B22 C24 OXD SINGLE n 1.249 0.0161 1.249 0.0161 +B22 N1 HN12 SINGLE n 1.018 0.0520 0.860 0.0200 +B22 N1 HN11 SINGLE n 1.018 0.0520 0.860 0.0200 +B22 C2 H2 SINGLE n 1.085 0.0150 0.944 0.0143 +B22 C3 H3 SINGLE n 1.085 0.0150 0.937 0.0168 +B22 C5 H5 SINGLE n 1.085 0.0150 0.937 0.0168 +B22 C6 H6 SINGLE n 1.085 0.0150 0.944 0.0143 +B22 C7 H71 SINGLE n 1.092 0.0100 0.979 0.0168 +B22 C7 H72 SINGLE n 1.092 0.0100 0.979 0.0168 +B22 C8 H81 SINGLE n 1.092 0.0100 0.976 0.0137 +B22 C8 H82 SINGLE n 1.092 0.0100 0.976 0.0137 +B22 N9 HN9 SINGLE n 1.013 0.0120 0.868 0.0200 +B22 C12 H12 SINGLE n 1.085 0.0150 0.942 0.0169 +B22 C13 H13 SINGLE n 1.085 0.0150 0.942 0.0193 +B22 C14 H14 SINGLE n 1.085 0.0150 0.942 0.0189 +B22 C16 H16 SINGLE n 1.085 0.0150 0.940 0.0194 +B22 N17 HN17 SINGLE n 1.013 0.0120 0.879 0.0200 +B22 C19 H191 SINGLE n 1.092 0.0100 0.978 0.0115 +B22 C19 H192 SINGLE n 1.092 0.0100 0.978 0.0115 +B22 C21 H212 SINGLE n 1.092 0.0100 0.978 0.0115 +B22 C21 H211 SINGLE n 1.092 0.0100 0.978 0.0115 +B22 C23 H231 SINGLE n 1.092 0.0100 0.978 0.0115 +B22 C23 H232 SINGLE n 1.092 0.0100 0.978 0.0115 loop_ _chem_comp_angle.comp_id @@ -220,105 +283,105 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -B22 OXC C24 OXD 119.000 3.000 -B22 OXC C24 C23 120.500 3.000 -B22 OXD C24 C23 120.000 3.000 -B22 C24 OXD CU 120.000 3.000 -B22 OXD CU OXB 144.000 3.000 -B22 CU OXB C22 120.000 3.000 -B22 OXB C22 OXA 119.000 3.000 -B22 OXB C22 C21 120.000 3.000 -B22 OXA C22 C21 120.500 3.000 -B22 C22 C21 H211 109.470 3.000 -B22 C22 C21 H212 109.470 3.000 -B22 C22 C21 N20 109.500 3.000 -B22 H211 C21 H212 107.900 3.000 -B22 H211 C21 N20 109.470 3.000 -B22 H212 C21 N20 109.470 3.000 -B22 C24 C23 H231 109.470 3.000 -B22 C24 C23 H232 109.470 3.000 -B22 C24 C23 N20 109.500 3.000 -B22 H231 C23 H232 107.900 3.000 -B22 H231 C23 N20 109.470 3.000 -B22 H232 C23 N20 109.470 3.000 -B22 C23 N20 C19 109.470 3.000 -B22 C23 N20 C21 109.470 3.000 -B22 C19 N20 C21 109.470 3.000 -B22 N20 C19 H191 109.470 3.000 -B22 N20 C19 H192 109.470 3.000 -B22 N20 C19 C18 109.500 3.000 -B22 H191 C19 H192 107.900 3.000 -B22 H191 C19 C18 109.470 3.000 -B22 H192 C19 C18 109.470 3.000 -B22 C19 C18 O18 120.500 3.000 -B22 C19 C18 N17 116.500 3.000 -B22 O18 C18 N17 123.000 3.000 -B22 C18 N17 HN17 120.000 3.000 -B22 C18 N17 C15 120.000 3.000 -B22 HN17 N17 C15 120.000 3.000 -B22 N17 C15 C14 120.000 3.000 -B22 N17 C15 C16 120.000 3.000 -B22 C14 C15 C16 120.000 3.000 -B22 C15 C14 H14 120.000 3.000 -B22 C15 C14 C13 120.000 3.000 -B22 H14 C14 C13 120.000 3.000 -B22 C14 C13 H13 120.000 3.000 -B22 C14 C13 C12 120.000 3.000 -B22 H13 C13 C12 120.000 3.000 -B22 C13 C12 H12 120.000 3.000 -B22 C13 C12 C11 120.000 3.000 -B22 H12 C12 C11 120.000 3.000 -B22 C15 C16 H16 120.000 3.000 -B22 C15 C16 C11 120.000 3.000 -B22 H16 C16 C11 120.000 3.000 -B22 C16 C11 C10 120.000 3.000 -B22 C16 C11 C12 120.000 3.000 -B22 C10 C11 C12 120.000 3.000 -B22 C11 C10 O10 120.500 3.000 -B22 C11 C10 N9 120.000 3.000 -B22 O10 C10 N9 123.000 3.000 -B22 C10 N9 HN9 120.000 3.000 -B22 C10 N9 C8 121.500 3.000 -B22 HN9 N9 C8 118.500 3.000 -B22 N9 C8 H81 109.470 3.000 -B22 N9 C8 H82 109.470 3.000 -B22 N9 C8 C7 112.000 3.000 -B22 H81 C8 H82 107.900 3.000 -B22 H81 C8 C7 109.470 3.000 -B22 H82 C8 C7 109.470 3.000 -B22 C8 C7 H71 109.470 3.000 -B22 C8 C7 H72 109.470 3.000 -B22 C8 C7 C1 109.470 3.000 -B22 H71 C7 H72 107.900 3.000 -B22 H71 C7 C1 109.470 3.000 -B22 H72 C7 C1 109.470 3.000 -B22 C7 C1 C6 120.000 3.000 -B22 C7 C1 C2 120.000 3.000 -B22 C6 C1 C2 120.000 3.000 -B22 C1 C6 H6 120.000 3.000 -B22 C1 C6 C5 120.000 3.000 -B22 H6 C6 C5 120.000 3.000 -B22 C6 C5 H5 120.000 3.000 -B22 C6 C5 C4 120.000 3.000 -B22 H5 C5 C4 120.000 3.000 -B22 C5 C4 C3 120.000 3.000 -B22 C5 C4 S 120.000 3.000 -B22 C3 C4 S 120.000 3.000 -B22 C4 C3 H3 120.000 3.000 -B22 C4 C3 C2 120.000 3.000 -B22 H3 C3 C2 120.000 3.000 -B22 C3 C2 H2 120.000 3.000 -B22 C3 C2 C1 120.000 3.000 -B22 H2 C2 C1 120.000 3.000 -B22 C4 S O1 109.500 3.000 -B22 C4 S O2 109.500 3.000 -B22 C4 S N1 109.500 3.000 -B22 O1 S O2 109.500 3.000 -B22 O1 S N1 109.500 3.000 -B22 O2 S N1 109.500 3.000 -B22 S N1 HN11 120.000 3.000 -B22 S N1 HN12 120.000 3.000 -B22 HN11 N1 HN12 120.000 3.000 +B22 CU OXB C22 109.47 5.0 +B22 CU OXD C24 109.47 5.0 +B22 O1 S O2 119.006 1.50 +B22 O1 S N1 107.150 1.50 +B22 O1 S C4 107.403 1.50 +B22 O2 S N1 107.150 1.50 +B22 O2 S C4 107.403 1.50 +B22 N1 S C4 108.409 1.50 +B22 S N1 HN12 113.417 3.00 +B22 S N1 HN11 113.417 3.00 +B22 HN12 N1 HN11 116.246 3.00 +B22 C2 C1 C6 118.016 1.50 +B22 C2 C1 C7 120.992 1.98 +B22 C6 C1 C7 120.992 1.98 +B22 C1 C2 C3 121.323 1.50 +B22 C1 C2 H2 119.412 1.50 +B22 C3 C2 H2 119.265 1.50 +B22 C2 C3 C4 119.420 1.50 +B22 C2 C3 H3 120.348 1.50 +B22 C4 C3 H3 120.231 1.50 +B22 S C4 C3 119.751 1.50 +B22 S C4 C5 119.751 1.50 +B22 C3 C4 C5 120.498 1.50 +B22 C4 C5 C6 119.420 1.50 +B22 C4 C5 H5 120.231 1.50 +B22 C6 C5 H5 120.348 1.50 +B22 C1 C6 C5 121.323 1.50 +B22 C1 C6 H6 119.412 1.50 +B22 C5 C6 H6 119.265 1.50 +B22 C1 C7 C8 112.595 3.00 +B22 C1 C7 H71 109.203 1.50 +B22 C1 C7 H72 109.203 1.50 +B22 C8 C7 H71 108.963 1.50 +B22 C8 C7 H72 108.963 1.50 +B22 H71 C7 H72 107.848 1.76 +B22 C7 C8 N9 112.312 1.50 +B22 C7 C8 H81 109.173 1.50 +B22 C7 C8 H82 109.173 1.50 +B22 N9 C8 H81 109.119 1.50 +B22 N9 C8 H82 109.119 1.50 +B22 H81 C8 H82 108.141 1.50 +B22 C8 N9 C10 122.339 1.50 +B22 C8 N9 HN9 117.929 3.00 +B22 C10 N9 HN9 119.733 3.00 +B22 N9 C10 O10 122.121 1.50 +B22 N9 C10 C11 116.944 1.50 +B22 O10 C10 C11 120.935 1.50 +B22 C10 C11 C12 120.502 3.00 +B22 C10 C11 C16 119.946 3.00 +B22 C12 C11 C16 119.552 1.50 +B22 C11 C12 C13 120.298 1.50 +B22 C11 C12 H12 119.920 1.50 +B22 C13 C12 H12 119.782 1.50 +B22 C12 C13 C14 120.577 1.50 +B22 C12 C13 H13 119.808 1.50 +B22 C14 C13 H13 119.615 1.50 +B22 C13 C14 C15 119.866 1.50 +B22 C13 C14 H14 120.159 1.50 +B22 C15 C14 H14 119.975 1.50 +B22 C14 C15 C16 119.674 1.50 +B22 C14 C15 N17 120.381 3.00 +B22 C16 C15 N17 119.945 3.00 +B22 C11 C16 C15 120.033 1.50 +B22 C11 C16 H16 120.308 1.50 +B22 C15 C16 H16 119.659 1.50 +B22 C15 N17 C18 128.034 1.50 +B22 C15 N17 HN17 115.851 3.00 +B22 C18 N17 HN17 116.115 3.00 +B22 N17 C18 O18 124.635 1.50 +B22 N17 C18 C19 114.427 1.50 +B22 O18 C18 C19 120.938 1.50 +B22 C18 C19 N20 113.547 2.25 +B22 C18 C19 H191 108.852 1.50 +B22 C18 C19 H192 108.852 1.50 +B22 N20 C19 H191 108.751 1.50 +B22 N20 C19 H192 108.751 1.50 +B22 H191 C19 H192 107.952 1.59 +B22 C19 N20 C21 110.962 3.00 +B22 C19 N20 C23 110.962 3.00 +B22 C21 N20 C23 114.067 1.50 +B22 N20 C21 C22 113.086 1.50 +B22 N20 C21 H212 108.858 1.50 +B22 N20 C21 H211 108.858 1.50 +B22 C22 C21 H212 108.753 1.50 +B22 C22 C21 H211 108.753 1.50 +B22 H212 C21 H211 107.736 1.69 +B22 C21 C22 OXA 117.195 2.24 +B22 C21 C22 OXB 117.195 2.24 +B22 OXA C22 OXB 125.611 1.50 +B22 N20 C23 C24 113.086 1.50 +B22 N20 C23 H231 108.858 1.50 +B22 N20 C23 H232 108.858 1.50 +B22 C24 C23 H231 108.753 1.50 +B22 C24 C23 H232 108.753 1.50 +B22 H231 C23 H232 107.736 1.69 +B22 C23 C24 OXC 117.195 2.24 +B22 C23 C24 OXD 117.195 2.24 +B22 OXC C24 OXD 125.611 1.50 +B22 OXB CU OXD 180.0 5.0 loop_ _chem_comp_tor.comp_id @@ -330,37 +393,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -B22 var_1 OXC C24 OXD CU 143.384 20.000 1 -B22 var_2 C24 OXD CU OXB 0.000 20.000 1 -B22 var_3 C22 OXB CU OXD 0.000 20.000 1 -B22 var_4 CU OXB C22 C21 67.241 20.000 1 -B22 var_5 OXB C22 C21 N20 -119.144 20.000 3 -B22 var_6 OXC C24 C23 N20 115.552 20.000 3 -B22 var_7 C24 C23 N20 C19 -31.900 20.000 1 -B22 var_8 C23 N20 C21 C22 38.033 20.000 1 -B22 var_9 C23 N20 C19 C18 -70.879 20.000 1 -B22 var_10 N20 C19 C18 N17 179.999 20.000 3 -B22 CONST_1 C19 C18 N17 C15 180.000 0.000 0 -B22 var_11 C18 N17 C15 C16 142.550 20.000 1 -B22 CONST_2 N17 C15 C14 C13 180.000 0.000 0 -B22 CONST_3 C15 C14 C13 C12 0.000 0.000 0 -B22 CONST_4 C14 C13 C12 C11 0.000 0.000 0 -B22 CONST_5 N17 C15 C16 C11 180.000 0.000 0 -B22 CONST_6 C15 C16 C11 C10 180.000 0.000 0 -B22 CONST_7 C16 C11 C12 C13 0.000 0.000 0 -B22 var_12 C16 C11 C10 N9 179.751 20.000 1 -B22 CONST_8 C11 C10 N9 C8 180.000 0.000 0 -B22 var_13 C10 N9 C8 C7 179.973 20.000 3 -B22 var_14 N9 C8 C7 C1 179.984 20.000 3 -B22 var_15 C8 C7 C1 C6 -89.922 20.000 2 -B22 CONST_9 C7 C1 C2 C3 180.000 0.000 0 -B22 CONST_10 C7 C1 C6 C5 180.000 0.000 0 -B22 CONST_11 C1 C6 C5 C4 0.000 0.000 0 -B22 CONST_12 C6 C5 C4 S 180.000 0.000 0 -B22 CONST_13 C5 C4 C3 C2 0.000 0.000 0 -B22 CONST_14 C4 C3 C2 C1 0.000 0.000 0 -B22 var_16 C5 C4 S N1 -90.239 20.000 1 -B22 var_17 C4 S N1 HN12 59.717 20.000 1 +B22 sp3_sp3_1 HN12 N1 S O1 -60.000 10.0 3 +B22 sp2_sp3_1 C3 C4 S O1 150.000 20.0 6 +B22 sp3_sp3_2 C1 C7 C8 N9 180.000 10.0 3 +B22 sp2_sp3_2 C10 N9 C8 C7 120.000 20.0 6 +B22 sp2_sp2_1 O10 C10 N9 C8 0.000 5.0 2 +B22 sp2_sp2_2 N9 C10 C11 C12 180.000 5.0 2 +B22 const_0 C10 C11 C12 C13 180.000 0.0 1 +B22 const_1 C10 C11 C16 C15 180.000 0.0 1 +B22 const_2 C11 C12 C13 C14 0.000 0.0 1 +B22 const_3 C12 C13 C14 C15 0.000 0.0 1 +B22 const_4 C13 C14 C15 N17 180.000 0.0 1 +B22 const_5 N17 C15 C16 C11 180.000 0.0 1 +B22 sp2_sp2_3 C14 C15 N17 C18 180.000 5.0 2 +B22 sp2_sp2_4 O18 C18 N17 C15 0.000 5.0 2 +B22 sp2_sp3_3 N17 C18 C19 N20 120.000 20.0 6 +B22 sp3_sp3_3 C18 C19 N20 C21 -60.000 10.0 3 +B22 sp3_sp3_4 C22 C21 N20 C19 180.000 10.0 3 +B22 sp3_sp3_5 C24 C23 N20 C19 -60.000 10.0 3 +B22 sp2_sp3_4 OXA C22 C21 N20 120.000 20.0 6 +B22 sp2_sp3_5 OXC C24 C23 N20 120.000 20.0 6 +B22 sp2_sp3_6 C2 C1 C7 C8 -90.000 20.0 6 +B22 const_6 C7 C1 C2 C3 180.000 0.0 1 +B22 const_7 C7 C1 C6 C5 180.000 0.0 1 +B22 const_8 C1 C2 C3 C4 0.000 0.0 1 +B22 const_9 C2 C3 C4 S 180.000 0.0 1 +B22 const_10 S C4 C5 C6 180.000 0.0 1 +B22 const_11 C4 C5 C6 C1 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -370,72 +429,88 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -B22 chir_01 S O1 O2 N1 negativ . . . . . -B22 chir_02 N20 C19 C21 C23 negativ . . . . . -B22 chir_03 CU . . OXD cross5 . OXB . . . +B22 chir_1 S O1 O2 N1 both +B22 chir_2 N20 C21 C23 C19 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -B22 plan-1 N1 0.020 -B22 plan-1 S 0.020 -B22 plan-1 HN12 0.020 -B22 plan-1 HN11 0.020 -B22 plan-2 C1 0.020 -B22 plan-2 C2 0.020 -B22 plan-2 C6 0.020 -B22 plan-2 C7 0.020 -B22 plan-2 C3 0.020 -B22 plan-2 C4 0.020 -B22 plan-2 C5 0.020 -B22 plan-2 H2 0.020 -B22 plan-2 H3 0.020 -B22 plan-2 S 0.020 -B22 plan-2 H5 0.020 -B22 plan-2 H6 0.020 -B22 plan-3 N9 0.020 -B22 plan-3 C8 0.020 -B22 plan-3 C10 0.020 -B22 plan-3 HN9 0.020 -B22 plan-4 C10 0.020 -B22 plan-4 N9 0.020 -B22 plan-4 O10 0.020 -B22 plan-4 C11 0.020 -B22 plan-4 HN9 0.020 -B22 plan-5 C11 0.020 -B22 plan-5 C10 0.020 -B22 plan-5 C12 0.020 -B22 plan-5 C16 0.020 -B22 plan-5 C13 0.020 -B22 plan-5 C14 0.020 -B22 plan-5 C15 0.020 -B22 plan-5 H12 0.020 -B22 plan-5 H13 0.020 -B22 plan-5 H14 0.020 -B22 plan-5 N17 0.020 -B22 plan-5 H16 0.020 +B22 plan-1 C10 0.020 +B22 plan-1 C11 0.020 +B22 plan-1 C12 0.020 +B22 plan-1 C13 0.020 +B22 plan-1 C14 0.020 +B22 plan-1 C15 0.020 +B22 plan-1 C16 0.020 +B22 plan-1 H12 0.020 +B22 plan-1 H13 0.020 +B22 plan-1 H14 0.020 +B22 plan-1 H16 0.020 +B22 plan-1 N17 0.020 +B22 plan-2 C1 0.020 +B22 plan-2 C2 0.020 +B22 plan-2 C3 0.020 +B22 plan-2 C4 0.020 +B22 plan-2 C5 0.020 +B22 plan-2 C6 0.020 +B22 plan-2 C7 0.020 +B22 plan-2 H2 0.020 +B22 plan-2 H3 0.020 +B22 plan-2 H5 0.020 +B22 plan-2 H6 0.020 +B22 plan-2 S 0.020 +B22 plan-3 C10 0.020 +B22 plan-3 C8 0.020 +B22 plan-3 HN9 0.020 +B22 plan-3 N9 0.020 +B22 plan-4 C10 0.020 +B22 plan-4 C11 0.020 +B22 plan-4 N9 0.020 +B22 plan-4 O10 0.020 +B22 plan-5 C15 0.020 +B22 plan-5 C18 0.020 B22 plan-5 HN17 0.020 -B22 plan-6 N17 0.020 -B22 plan-6 C15 0.020 -B22 plan-6 C18 0.020 -B22 plan-6 HN17 0.020 -B22 plan-7 C18 0.020 -B22 plan-7 N17 0.020 -B22 plan-7 O18 0.020 -B22 plan-7 C19 0.020 -B22 plan-7 HN17 0.020 -B22 plan-8 C22 0.020 -B22 plan-8 C21 0.020 -B22 plan-8 OXA 0.020 -B22 plan-8 OXB 0.020 -B22 plan-9 C24 0.020 -B22 plan-9 C23 0.020 -B22 plan-9 OXC 0.020 -B22 plan-9 OXD 0.020 +B22 plan-5 N17 0.020 +B22 plan-6 C18 0.020 +B22 plan-6 C19 0.020 +B22 plan-6 N17 0.020 +B22 plan-6 O18 0.020 +B22 plan-7 C21 0.020 +B22 plan-7 C22 0.020 +B22 plan-7 OXA 0.020 +B22 plan-7 OXB 0.020 +B22 plan-8 C23 0.020 +B22 plan-8 C24 0.020 +B22 plan-8 OXC 0.020 +B22 plan-8 OXD 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +B22 ring-1 C11 YES +B22 ring-1 C12 YES +B22 ring-1 C13 YES +B22 ring-1 C14 YES +B22 ring-1 C15 YES +B22 ring-1 C16 YES +B22 ring-2 C1 YES +B22 ring-2 C2 YES +B22 ring-2 C3 YES +B22 ring-2 C4 YES +B22 ring-2 C5 YES +B22 ring-2 C6 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +B22 acedrg 311 'dictionary generator' +B22 'acedrg_database' 12 'data source' +B22 rdkit 2019.09.1 'Chemoinformatics tool' +B22 servalcat 0.4.93 'optimization tool' +B22 metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/B30.cif b/b/B30.cif index 18f096f89..8fa8089f2 100644 --- a/b/B30.cif +++ b/b/B30.cif @@ -7,58 +7,59 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -B30 B30 '"{2,2'-[(2-{[4-(AMINOSULFONYL)BENZOY' NON-POLYMER 40 25 . +B30 B30 "{2,2'-[(2-{[4-(AMINOSULFONYL)BENZOYL]AMINO}ETHYL)IMINO]DIACETATO(2-)-KAPPAO}COPPER" NON-POLYMER 39 24 . data_comp_B30 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B30 OXD O O -0.500 0.000 0.000 0.000 -B30 C15 C C 0.000 0.037 -0.037 1.250 -B30 OXC O O2 -0.500 0.165 -1.093 1.907 -B30 CU CU CU 0.000 1.056 -0.664 3.098 -B30 OXB O O2 -0.500 1.191 -0.128 4.560 -B30 C13 C C 0.000 0.596 0.972 4.516 -B30 OXA O O -0.500 1.124 2.098 4.648 -B30 C12 C CH2 0.000 -0.937 0.677 4.277 -B30 H122 H H 0.000 -1.577 1.105 5.051 -B30 H121 H H 0.000 -1.154 -0.389 4.176 -B30 C14 C CH2 0.000 -0.062 1.198 2.107 -B30 H141 H H 0.000 -0.031 2.024 1.394 -B30 H142 H H 0.000 0.858 1.191 2.695 -B30 N11 N NT 0.000 -1.196 1.360 2.985 -B30 C10 C CH2 0.000 -2.366 0.723 2.374 -B30 H101 H H 0.000 -3.174 0.668 3.107 -B30 H102 H H 0.000 -2.102 -0.285 2.049 -B30 C9 C CH2 0.000 -2.824 1.547 1.168 -B30 H91 H H 0.000 -2.014 1.602 0.437 -B30 H92 H H 0.000 -3.086 2.556 1.495 -B30 N8 N NH1 0.000 -3.994 0.911 0.557 -B30 HN8 H H 0.000 -4.367 0.058 0.949 -B30 C7 C C 0.000 -4.572 1.464 -0.527 -B30 O7 O O 0.000 -4.124 2.491 -0.998 -B30 C1 C CR6 0.000 -5.752 0.822 -1.144 -B30 C6 C CR16 0.000 -6.269 -0.359 -0.606 -B30 H6 H H 0.000 -5.804 -0.809 0.262 -B30 C5 C CR16 0.000 -7.373 -0.950 -1.183 -B30 H5 H H 0.000 -7.781 -1.861 -0.762 -B30 C4 C CR6 0.000 -7.962 -0.383 -2.300 -B30 C3 C CR16 0.000 -7.455 0.787 -2.838 -B30 H3 H H 0.000 -7.923 1.228 -3.709 -B30 C2 C CR16 0.000 -6.353 1.392 -2.266 -B30 H2 H H 0.000 -5.957 2.307 -2.688 -B30 S S ST 0.000 -9.368 -1.148 -3.035 -B30 O1 O OS 0.000 -10.037 -0.120 -3.752 -B30 O2 O OS 0.000 -9.947 -1.950 -2.016 -B30 N1 N NH2 0.000 -8.813 -2.207 -4.180 -B30 HN12 H H 0.000 -9.461 -2.765 -4.734 -B30 HN11 H H 0.000 -7.814 -2.318 -4.349 +B30 CU CU CU CU 2.00 14.264 -3.587 3.580 +B30 S S S S3 0 10.828 -0.652 14.402 +B30 O1 O1 O O 0 10.170 0.563 14.050 +B30 O2 O2 O O 0 10.033 -1.782 14.754 +B30 N1 N1 N N32 0 11.765 -0.329 15.660 +B30 C1 C1 C CR6 0 13.530 -1.909 10.937 +B30 C2 C2 C CR16 0 13.182 -2.803 11.949 +B30 C3 C3 C CR16 0 12.373 -2.423 13.002 +B30 C4 C4 C CR6 0 11.868 -1.133 13.052 +B30 C5 C5 C CR16 0 12.188 -0.228 12.051 +B30 C6 C6 C CR16 0 13.000 -0.620 11.006 +B30 C7 C7 C C 0 14.415 -2.419 9.816 +B30 O7 O7 O O 0 14.678 -3.626 9.737 +B30 N8 N8 N NH1 0 14.920 -1.536 8.931 +B30 C9 C9 C CH2 0 15.747 -1.906 7.788 +B30 C10 C10 C CH2 0 14.913 -2.343 6.581 +B30 N11 N11 N N30 0 15.603 -2.962 5.419 +B30 C12 C12 C CH2 0 16.432 -2.061 4.558 +B30 C13 C13 C C 0 15.595 -1.215 3.599 +B30 OXA OXA O O 0 15.728 0.026 3.671 +B30 OXB OXB O OC -1 14.834 -1.816 2.805 +B30 C14 C14 C CH2 0 16.093 -4.368 5.573 +B30 C15 C15 C C 0 14.973 -5.412 5.553 +B30 OXC OXC O OC -1 14.080 -5.302 4.679 +B30 OXD OXD O O 0 15.030 -6.315 6.415 +B30 HN11 HN11 H H 0 12.360 0.270 15.499 +B30 HN12 HN12 H H 0 12.036 -1.033 16.074 +B30 H2 H2 H H 0 13.517 -3.682 11.934 +B30 H3 H3 H H 0 12.161 -3.037 13.677 +B30 H5 H5 H H 0 11.852 0.646 12.080 +B30 H6 H6 H H 0 13.203 0.007 10.337 +B30 HN8 HN8 H H 0 14.800 -0.686 9.011 +B30 H91 H91 H H 0 16.353 -2.629 8.049 +B30 H92 H92 H H 0 16.296 -1.135 7.537 +B30 H101 H101 H H 0 14.426 -1.553 6.260 +B30 H102 H102 H H 0 14.233 -2.972 6.906 +B30 H121 H121 H H 0 17.059 -2.590 4.026 +B30 H122 H122 H H 0 16.964 -1.465 5.122 +B30 H141 H141 H H 0 16.584 -4.450 6.416 +B30 H142 H142 H H 0 16.719 -4.584 4.853 loop_ _chem_comp_tree.comp_id @@ -66,99 +67,144 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -B30 OXD n/a C15 START -B30 C15 OXD C14 . -B30 OXC C15 CU . -B30 CU OXC OXB . -B30 OXB CU C13 . -B30 C13 OXB C12 . -B30 OXA C13 . . -B30 C12 C13 H121 . -B30 H122 C12 . . -B30 H121 C12 . . -B30 C14 C15 N11 . -B30 H141 C14 . . -B30 H142 C14 . . -B30 N11 C14 C10 . -B30 C10 N11 C9 . -B30 H101 C10 . . -B30 H102 C10 . . -B30 C9 C10 N8 . -B30 H91 C9 . . -B30 H92 C9 . . -B30 N8 C9 C7 . -B30 HN8 N8 . . -B30 C7 N8 C1 . -B30 O7 C7 . . -B30 C1 C7 C6 . -B30 C6 C1 C5 . -B30 H6 C6 . . -B30 C5 C6 C4 . -B30 H5 C5 . . -B30 C4 C5 S . -B30 C3 C4 C2 . -B30 H3 C3 . . -B30 C2 C3 H2 . -B30 H2 C2 . . -B30 S C4 N1 . -B30 O1 S . . -B30 O2 S . . -B30 N1 S HN11 . -B30 HN12 N1 . . -B30 HN11 N1 . END -B30 C1 C2 . ADD -B30 N11 C12 . ADD +B30 OXD n/a C15 START +B30 C15 OXD C14 . +B30 OXC C15 CU . +B30 CU OXC OXB . +B30 OXB CU C13 . +B30 C13 OXB C12 . +B30 OXA C13 . . +B30 C12 C13 H121 . +B30 H122 C12 . . +B30 H121 C12 . . +B30 C14 C15 N11 . +B30 H141 C14 . . +B30 H142 C14 . . +B30 N11 C14 C10 . +B30 C10 N11 C9 . +B30 H101 C10 . . +B30 H102 C10 . . +B30 C9 C10 N8 . +B30 H91 C9 . . +B30 H92 C9 . . +B30 N8 C9 C7 . +B30 HN8 N8 . . +B30 C7 N8 C1 . +B30 O7 C7 . . +B30 C1 C7 C6 . +B30 C6 C1 C5 . +B30 H6 C6 . . +B30 C5 C6 C4 . +B30 H5 C5 . . +B30 C4 C5 S . +B30 C3 C4 C2 . +B30 H3 C3 . . +B30 C2 C3 H2 . +B30 H2 C2 . . +B30 S C4 N1 . +B30 O1 S . . +B30 O2 S . . +B30 N1 S HN11 . +B30 HN12 N1 . . +B30 HN11 N1 . END +B30 C1 C2 . ADD +B30 N11 C12 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +B30 S S(C[6a]C[6a]2)(NHH)(O)2 +B30 O1 O(SC[6a]NO) +B30 O2 O(SC[6a]NO) +B30 N1 N(SC[6a]OO)(H)2 +B30 C1 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +B30 C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +B30 C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +B30 C4 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +B30 C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +B30 C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +B30 C7 C(C[6a]C[6a]2)(NCH)(O) +B30 O7 O(CC[6a]N) +B30 N8 N(CC[6a]O)(CCHH)(H) +B30 C9 C(CHHN)(NCH)(H)2 +B30 C10 C(CHHN)(NCC)(H)2 +B30 N11 N(CCHH)3 +B30 C12 C(COO)(NCC)(H)2 +B30 C13 C(CHHN)(O)2 +B30 OXA O(CCO) +B30 OXB O(CCO) +B30 C14 C(COO)(NCC)(H)2 +B30 C15 C(CHHN)(O)2 +B30 OXC O(CCO) +B30 OXD O(CCO) +B30 HN11 H(NHS) +B30 HN12 H(NHS) +B30 H2 H(C[6a]C[6a]2) +B30 H3 H(C[6a]C[6a]2) +B30 H5 H(C[6a]C[6a]2) +B30 H6 H(C[6a]C[6a]2) +B30 HN8 H(NCC) +B30 H91 H(CCHN) +B30 H92 H(CCHN) +B30 H101 H(CCHN) +B30 H102 H(CCHN) +B30 H121 H(CCHN) +B30 H122 H(CCHN) +B30 H141 H(CCHN) +B30 H142 H(CCHN) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B30 O1 S double 1.436 0.020 1.436 0.020 -B30 O2 S double 1.436 0.020 1.436 0.020 -B30 N1 S single 1.600 0.020 1.600 0.020 -B30 S C4 single 1.595 0.020 1.595 0.020 -B30 HN11 N1 single 1.036 0.016 0.914 0.007 -B30 HN12 N1 single 1.036 0.016 0.914 0.007 -B30 C1 C2 single 1.390 0.020 1.390 0.020 -B30 C6 C1 double 1.390 0.020 1.390 0.020 -B30 C1 C7 single 1.500 0.020 1.500 0.020 -B30 C2 C3 double 1.390 0.020 1.390 0.020 -B30 H2 C2 single 1.082 0.013 0.975 0.010 -B30 C3 C4 single 1.390 0.020 1.390 0.020 -B30 H3 C3 single 1.082 0.013 0.975 0.010 -B30 C4 C5 double 1.390 0.020 1.390 0.020 -B30 C5 C6 single 1.390 0.020 1.390 0.020 -B30 H5 C5 single 1.082 0.013 0.975 0.010 -B30 H6 C6 single 1.082 0.013 0.975 0.010 -B30 O7 C7 double 1.220 0.020 1.220 0.020 -B30 C7 N8 single 1.330 0.020 1.330 0.020 -B30 N8 C9 single 1.450 0.020 1.450 0.020 -B30 HN8 N8 single 1.016 0.010 0.899 0.007 -B30 C9 C10 single 1.524 0.020 1.524 0.020 -B30 H91 C9 single 1.089 0.010 0.989 0.005 -B30 H92 C9 single 1.089 0.010 0.989 0.005 -B30 C10 N11 single 1.469 0.020 1.469 0.020 -B30 H101 C10 single 1.089 0.010 0.989 0.005 -B30 H102 C10 single 1.089 0.010 0.989 0.005 -B30 N11 C12 single 1.469 0.020 1.469 0.020 -B30 N11 C14 single 1.469 0.020 1.469 0.020 -B30 C12 C13 single 1.510 0.020 1.510 0.020 -B30 H121 C12 single 1.089 0.010 0.989 0.005 -B30 H122 C12 single 1.089 0.010 0.989 0.005 -B30 OXA C13 deloc 1.220 0.020 1.220 0.020 -B30 C13 OXB deloc 1.454 0.020 1.454 0.020 -B30 OXB CU single 2.010 0.020 2.010 0.020 -B30 C14 C15 single 1.510 0.020 1.510 0.020 -B30 H141 C14 single 1.089 0.010 0.989 0.005 -B30 H142 C14 single 1.089 0.010 0.989 0.005 -B30 OXC C15 deloc 1.454 0.020 1.454 0.020 -B30 C15 OXD deloc 1.220 0.020 1.220 0.020 -B30 CU OXC single 2.010 0.020 2.010 0.020 +B30 OXB CU SINGLE n 2.08 0.22 2.08 0.22 +B30 OXC CU SINGLE n 2.08 0.22 2.08 0.22 +B30 S O1 DOUBLE n 1.426 0.0100 1.426 0.0100 +B30 S O2 DOUBLE n 1.426 0.0100 1.426 0.0100 +B30 S N1 SINGLE n 1.602 0.0108 1.602 0.0108 +B30 S C4 SINGLE n 1.767 0.0100 1.767 0.0100 +B30 C1 C2 DOUBLE y 1.389 0.0100 1.389 0.0100 +B30 C1 C6 SINGLE y 1.389 0.0100 1.389 0.0100 +B30 C1 C7 SINGLE n 1.501 0.0108 1.501 0.0108 +B30 C2 C3 SINGLE y 1.381 0.0100 1.381 0.0100 +B30 C3 C4 DOUBLE y 1.387 0.0100 1.387 0.0100 +B30 C4 C5 SINGLE y 1.387 0.0100 1.387 0.0100 +B30 C5 C6 DOUBLE y 1.381 0.0100 1.381 0.0100 +B30 C7 O7 DOUBLE n 1.230 0.0143 1.230 0.0143 +B30 C7 N8 SINGLE n 1.337 0.0100 1.337 0.0100 +B30 N8 C9 SINGLE n 1.454 0.0100 1.454 0.0100 +B30 C9 C10 SINGLE n 1.519 0.0138 1.519 0.0138 +B30 C10 N11 SINGLE n 1.470 0.0104 1.470 0.0104 +B30 N11 C12 SINGLE n 1.462 0.0151 1.462 0.0151 +B30 N11 C14 SINGLE n 1.462 0.0151 1.462 0.0151 +B30 C12 C13 SINGLE n 1.518 0.0200 1.518 0.0200 +B30 C13 OXA DOUBLE n 1.249 0.0161 1.249 0.0161 +B30 C13 OXB SINGLE n 1.249 0.0161 1.249 0.0161 +B30 C14 C15 SINGLE n 1.518 0.0200 1.518 0.0200 +B30 C15 OXC SINGLE n 1.249 0.0161 1.249 0.0161 +B30 C15 OXD DOUBLE n 1.249 0.0161 1.249 0.0161 +B30 N1 HN11 SINGLE n 1.018 0.0520 0.860 0.0200 +B30 N1 HN12 SINGLE n 1.018 0.0520 0.860 0.0200 +B30 C2 H2 SINGLE n 1.085 0.0150 0.942 0.0169 +B30 C3 H3 SINGLE n 1.085 0.0150 0.937 0.0168 +B30 C5 H5 SINGLE n 1.085 0.0150 0.937 0.0168 +B30 C6 H6 SINGLE n 1.085 0.0150 0.942 0.0169 +B30 N8 HN8 SINGLE n 1.013 0.0120 0.868 0.0200 +B30 C9 H91 SINGLE n 1.092 0.0100 0.979 0.0175 +B30 C9 H92 SINGLE n 1.092 0.0100 0.979 0.0175 +B30 C10 H101 SINGLE n 1.092 0.0100 0.981 0.0155 +B30 C10 H102 SINGLE n 1.092 0.0100 0.981 0.0155 +B30 C12 H121 SINGLE n 1.092 0.0100 0.978 0.0115 +B30 C12 H122 SINGLE n 1.092 0.0100 0.978 0.0115 +B30 C14 H141 SINGLE n 1.092 0.0100 0.978 0.0115 +B30 C14 H142 SINGLE n 1.092 0.0100 0.978 0.0115 loop_ _chem_comp_angle.comp_id @@ -167,75 +213,75 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -B30 OXD C15 OXC 119.000 3.000 -B30 OXD C15 C14 120.500 3.000 -B30 OXC C15 C14 120.000 3.000 -B30 C15 OXC CU 120.000 3.000 -B30 OXC CU OXB 144.000 3.000 -B30 CU OXB C13 120.000 3.000 -B30 OXB C13 OXA 119.000 3.000 -B30 OXB C13 C12 120.000 3.000 -B30 OXA C13 C12 120.500 3.000 -B30 C13 C12 H122 109.470 3.000 -B30 C13 C12 H121 109.470 3.000 -B30 C13 C12 N11 109.500 3.000 -B30 H122 C12 H121 107.900 3.000 -B30 H122 C12 N11 109.470 3.000 -B30 H121 C12 N11 109.470 3.000 -B30 C15 C14 H141 109.470 3.000 -B30 C15 C14 H142 109.470 3.000 -B30 C15 C14 N11 109.500 3.000 -B30 H141 C14 H142 107.900 3.000 -B30 H141 C14 N11 109.470 3.000 -B30 H142 C14 N11 109.470 3.000 -B30 C14 N11 C10 109.470 3.000 -B30 C14 N11 C12 109.470 3.000 -B30 C10 N11 C12 109.470 3.000 -B30 N11 C10 H101 109.470 3.000 -B30 N11 C10 H102 109.470 3.000 -B30 N11 C10 C9 109.470 3.000 -B30 H101 C10 H102 107.900 3.000 -B30 H101 C10 C9 109.470 3.000 -B30 H102 C10 C9 109.470 3.000 -B30 C10 C9 H91 109.470 3.000 -B30 C10 C9 H92 109.470 3.000 -B30 C10 C9 N8 112.000 3.000 -B30 H91 C9 H92 107.900 3.000 -B30 H91 C9 N8 109.470 3.000 -B30 H92 C9 N8 109.470 3.000 -B30 C9 N8 HN8 118.500 3.000 -B30 C9 N8 C7 121.500 3.000 -B30 HN8 N8 C7 120.000 3.000 -B30 N8 C7 O7 123.000 3.000 -B30 N8 C7 C1 120.000 3.000 -B30 O7 C7 C1 120.500 3.000 -B30 C7 C1 C6 120.000 3.000 -B30 C7 C1 C2 120.000 3.000 -B30 C6 C1 C2 120.000 3.000 -B30 C1 C6 H6 120.000 3.000 -B30 C1 C6 C5 120.000 3.000 -B30 H6 C6 C5 120.000 3.000 -B30 C6 C5 H5 120.000 3.000 -B30 C6 C5 C4 120.000 3.000 -B30 H5 C5 C4 120.000 3.000 -B30 C5 C4 C3 120.000 3.000 -B30 C5 C4 S 120.000 3.000 -B30 C3 C4 S 120.000 3.000 -B30 C4 C3 H3 120.000 3.000 -B30 C4 C3 C2 120.000 3.000 -B30 H3 C3 C2 120.000 3.000 -B30 C3 C2 H2 120.000 3.000 -B30 C3 C2 C1 120.000 3.000 -B30 H2 C2 C1 120.000 3.000 -B30 C4 S O1 109.500 3.000 -B30 C4 S O2 109.500 3.000 -B30 C4 S N1 109.500 3.000 -B30 O1 S O2 109.500 3.000 -B30 O1 S N1 109.500 3.000 -B30 O2 S N1 109.500 3.000 -B30 S N1 HN12 120.000 3.000 -B30 S N1 HN11 120.000 3.000 -B30 HN12 N1 HN11 120.000 3.000 +B30 CU OXB C13 109.47 5.0 +B30 CU OXC C15 109.47 5.0 +B30 O1 S O2 119.006 1.50 +B30 O1 S N1 107.150 1.50 +B30 O1 S C4 107.403 1.50 +B30 O2 S N1 107.150 1.50 +B30 O2 S C4 107.403 1.50 +B30 N1 S C4 108.409 1.50 +B30 S N1 HN11 113.417 3.00 +B30 S N1 HN12 113.417 3.00 +B30 HN11 N1 HN12 116.246 3.00 +B30 C2 C1 C6 119.086 1.50 +B30 C2 C1 C7 120.457 3.00 +B30 C6 C1 C7 120.457 3.00 +B30 C1 C2 C3 120.731 1.50 +B30 C1 C2 H2 119.876 1.50 +B30 C3 C2 H2 119.392 1.50 +B30 C2 C3 C4 119.458 1.50 +B30 C2 C3 H3 120.330 1.50 +B30 C4 C3 H3 120.213 1.50 +B30 S C4 C3 119.732 1.50 +B30 S C4 C5 119.732 1.50 +B30 C3 C4 C5 120.535 1.50 +B30 C4 C5 C6 119.458 1.50 +B30 C4 C5 H5 120.213 1.50 +B30 C6 C5 H5 120.330 1.50 +B30 C1 C6 C5 120.731 1.50 +B30 C1 C6 H6 119.876 1.50 +B30 C5 C6 H6 119.392 1.50 +B30 C1 C7 O7 120.935 1.50 +B30 C1 C7 N8 116.944 1.50 +B30 O7 C7 N8 122.121 1.50 +B30 C7 N8 C9 122.092 1.50 +B30 C7 N8 HN8 119.596 3.00 +B30 C9 N8 HN8 118.321 3.00 +B30 N8 C9 C10 111.230 2.73 +B30 N8 C9 H91 108.948 1.50 +B30 N8 C9 H92 108.948 1.50 +B30 C10 C9 H91 109.465 1.50 +B30 C10 C9 H92 109.465 1.50 +B30 H91 C9 H92 107.969 1.50 +B30 C9 C10 N11 112.766 3.00 +B30 C9 C10 H101 108.988 1.50 +B30 C9 C10 H102 108.988 1.50 +B30 N11 C10 H101 109.141 1.50 +B30 N11 C10 H102 109.141 1.50 +B30 H101 C10 H102 107.919 1.50 +B30 C10 N11 C12 112.224 3.00 +B30 C10 N11 C14 112.224 3.00 +B30 C12 N11 C14 114.067 1.50 +B30 N11 C12 C13 113.086 1.50 +B30 N11 C12 H121 108.858 1.50 +B30 N11 C12 H122 108.858 1.50 +B30 C13 C12 H121 108.753 1.50 +B30 C13 C12 H122 108.753 1.50 +B30 H121 C12 H122 107.736 1.69 +B30 C12 C13 OXA 117.195 2.24 +B30 C12 C13 OXB 117.195 2.24 +B30 OXA C13 OXB 125.611 1.50 +B30 N11 C14 C15 113.086 1.50 +B30 N11 C14 H141 108.858 1.50 +B30 N11 C14 H142 108.858 1.50 +B30 C15 C14 H141 108.753 1.50 +B30 C15 C14 H142 108.753 1.50 +B30 H141 C14 H142 107.736 1.69 +B30 C14 C15 OXC 117.195 2.24 +B30 C14 C15 OXD 117.195 2.24 +B30 OXC C15 OXD 125.611 1.50 +B30 OXB CU OXC 180.0 5.0 loop_ _chem_comp_tor.comp_id @@ -247,27 +293,23 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -B30 var_1 OXD C15 OXC CU 143.386 20.000 1 -B30 var_2 C15 OXC CU OXB 0.000 20.000 1 -B30 var_3 C13 OXB CU OXC 0.000 20.000 1 -B30 var_4 CU OXB C13 C12 67.308 20.000 1 -B30 var_5 OXB C13 C12 N11 -119.183 20.000 3 -B30 var_6 OXD C15 C14 N11 115.502 20.000 3 -B30 var_7 C15 C14 N11 C10 -31.852 20.000 1 -B30 var_8 C14 N11 C12 C13 38.089 20.000 1 -B30 var_9 C14 N11 C10 C9 -70.907 20.000 1 -B30 var_10 N11 C10 C9 N8 -179.976 20.000 3 -B30 var_11 C10 C9 N8 C7 -179.990 20.000 3 -B30 CONST_1 C9 N8 C7 C1 180.000 0.000 0 -B30 var_12 N8 C7 C1 C6 -0.065 20.000 1 -B30 CONST_2 C7 C1 C2 C3 180.000 0.000 0 -B30 CONST_3 C7 C1 C6 C5 180.000 0.000 0 -B30 CONST_4 C1 C6 C5 C4 0.000 0.000 0 -B30 CONST_5 C6 C5 C4 S 180.000 0.000 0 -B30 CONST_6 C5 C4 C3 C2 0.000 0.000 0 -B30 CONST_7 C4 C3 C2 C1 0.000 0.000 0 -B30 var_13 C5 C4 S N1 -90.308 20.000 1 -B30 var_14 C4 S N1 HN11 -0.034 20.000 1 +B30 sp3_sp3_1 HN11 N1 S O1 -60.000 10.0 3 +B30 sp2_sp3_1 C3 C4 S O1 150.000 20.0 6 +B30 sp2_sp2_1 O7 C7 N8 C9 0.000 5.0 2 +B30 sp2_sp3_2 C7 N8 C9 C10 120.000 20.0 6 +B30 sp3_sp3_2 N11 C10 C9 N8 180.000 10.0 3 +B30 sp3_sp3_3 C9 C10 N11 C12 -60.000 10.0 3 +B30 sp3_sp3_4 C13 C12 N11 C10 180.000 10.0 3 +B30 sp3_sp3_5 C15 C14 N11 C10 -60.000 10.0 3 +B30 sp2_sp3_3 OXA C13 C12 N11 120.000 20.0 6 +B30 sp2_sp3_4 OXC C15 C14 N11 120.000 20.0 6 +B30 sp2_sp2_2 C2 C1 C7 O7 0.000 5.0 2 +B30 const_0 C7 C1 C2 C3 180.000 0.0 1 +B30 const_1 C7 C1 C6 C5 180.000 0.0 1 +B30 const_2 C1 C2 C3 C4 0.000 0.0 1 +B30 const_3 C2 C3 C4 S 180.000 0.0 1 +B30 const_4 S C4 C5 C6 180.000 0.0 1 +B30 const_5 C4 C5 C6 C1 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -277,50 +319,62 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -B30 chir_01 S O1 O2 N1 negativ . . . . . -B30 chir_02 N11 C10 C12 C14 negativ . . . . . -B30 chir_03 CU . . OXC cross5 . OXB . . . +B30 chir_1 S O1 O2 N1 both +B30 chir_2 N11 C12 C14 C10 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -B30 plan-1 N1 0.020 -B30 plan-1 S 0.020 -B30 plan-1 HN11 0.020 -B30 plan-1 HN12 0.020 -B30 plan-2 C1 0.020 -B30 plan-2 C2 0.020 -B30 plan-2 C6 0.020 -B30 plan-2 C7 0.020 -B30 plan-2 C3 0.020 -B30 plan-2 C4 0.020 -B30 plan-2 C5 0.020 -B30 plan-2 H2 0.020 -B30 plan-2 H3 0.020 -B30 plan-2 S 0.020 -B30 plan-2 H5 0.020 -B30 plan-2 H6 0.020 -B30 plan-3 C7 0.020 -B30 plan-3 C1 0.020 -B30 plan-3 O7 0.020 -B30 plan-3 N8 0.020 +B30 plan-1 C1 0.020 +B30 plan-1 C2 0.020 +B30 plan-1 C3 0.020 +B30 plan-1 C4 0.020 +B30 plan-1 C5 0.020 +B30 plan-1 C6 0.020 +B30 plan-1 C7 0.020 +B30 plan-1 H2 0.020 +B30 plan-1 H3 0.020 +B30 plan-1 H5 0.020 +B30 plan-1 H6 0.020 +B30 plan-1 S 0.020 +B30 plan-2 C1 0.020 +B30 plan-2 C7 0.020 +B30 plan-2 N8 0.020 +B30 plan-2 O7 0.020 +B30 plan-3 C7 0.020 +B30 plan-3 C9 0.020 B30 plan-3 HN8 0.020 -B30 plan-4 N8 0.020 -B30 plan-4 C7 0.020 -B30 plan-4 C9 0.020 -B30 plan-4 HN8 0.020 -B30 plan-5 C13 0.020 -B30 plan-5 C12 0.020 -B30 plan-5 OXA 0.020 -B30 plan-5 OXB 0.020 -B30 plan-6 C15 0.020 -B30 plan-6 C14 0.020 -B30 plan-6 OXC 0.020 -B30 plan-6 OXD 0.020 +B30 plan-3 N8 0.020 +B30 plan-4 C12 0.020 +B30 plan-4 C13 0.020 +B30 plan-4 OXA 0.020 +B30 plan-4 OXB 0.020 +B30 plan-5 C14 0.020 +B30 plan-5 C15 0.020 +B30 plan-5 OXC 0.020 +B30 plan-5 OXD 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +B30 ring-1 C1 YES +B30 ring-1 C2 YES +B30 ring-1 C3 YES +B30 ring-1 C4 YES +B30 ring-1 C5 YES +B30 ring-1 C6 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +B30 acedrg 311 'dictionary generator' +B30 'acedrg_database' 12 'data source' +B30 rdkit 2019.09.1 'Chemoinformatics tool' +B30 servalcat 0.4.93 'optimization tool' +B30 metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/B69.cif b/b/B69.cif index cffcd01ae..f664f922d 100644 --- a/b/B69.cif +++ b/b/B69.cif @@ -7,73 +7,74 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -B69 B69 '. ' NON-POLYMER 55 31 . +B69 B69 "tripotassium (1R)-4-(4'-butylbiphenyl-4-yl)-1-phosphonatobutane-1-sulfonate" NON-POLYMER 52 28 . data_comp_B69 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B69 KOAE K K 0.000 0.000 0.000 0.000 -B69 OAE O O2 0.000 -1.090 -1.170 1.736 -B69 SBB S ST 0.000 -2.593 -0.933 1.795 -B69 OAG O OS 0.000 -2.737 0.462 1.569 -B69 OAF O OS 0.000 -2.993 -1.522 3.023 -B69 CAZ C CH1 0.000 -3.254 -1.875 0.391 -B69 HAZ H H 0.000 -2.889 -1.436 -0.548 -B69 PBA P P 0.000 -2.700 -3.608 0.509 -B69 OAB O O 0.000 -3.045 -4.147 1.844 -B69 OAD O O2 0.000 -1.105 -3.678 0.297 -B69 KOAD K K 0.000 -0.395 -3.045 -1.863 -B69 OAC O O2 0.000 -3.431 -4.483 -0.629 -B69 KOAC K K 0.000 -2.826 -6.764 -0.621 -B69 CAU C CH2 0.000 -4.782 -1.825 0.419 -B69 HAU H H 0.000 -5.140 -2.179 1.388 -B69 HAUA H H 0.000 -5.181 -2.465 -0.371 -B69 CAR C CH2 0.000 -5.250 -0.386 0.196 -B69 HAR H H 0.000 -4.890 -0.033 -0.773 -B69 HARA H H 0.000 -4.849 0.253 0.986 -B69 CAT C CH2 0.000 -6.779 -0.336 0.223 -B69 HAT H H 0.000 -7.136 -0.690 1.192 -B69 HATA H H 0.000 -7.177 -0.976 -0.567 -B69 CAW C CR6 0.000 -7.239 1.082 0.003 -B69 CAK C CR16 0.000 -7.477 1.539 -1.281 -B69 HAK H H 0.000 -7.331 0.877 -2.126 -B69 CAO C CR16 0.000 -7.898 2.837 -1.488 -B69 HAO H H 0.000 -8.084 3.193 -2.494 -B69 CAJ C CR16 0.000 -7.417 1.925 1.086 -B69 HAJ H H 0.000 -7.225 1.565 2.089 -B69 CAN C CR16 0.000 -7.838 3.224 0.889 -B69 HAN H H 0.000 -7.976 3.883 1.738 -B69 CAY C CR6 0.000 -8.085 3.688 -0.401 -B69 CAX C CR6 0.000 -8.538 5.084 -0.618 -B69 CAM C CR16 0.000 -8.724 5.935 0.470 -B69 HAM H H 0.000 -8.539 5.579 1.476 -B69 CAI C CR16 0.000 -9.146 7.233 0.263 -B69 HAI H H 0.000 -9.291 7.895 1.107 -B69 CAL C CR16 0.000 -8.785 5.547 -1.909 -B69 HAL H H 0.000 -8.646 4.888 -2.757 -B69 CAH C CR16 0.000 -9.206 6.846 -2.104 -B69 HAH H H 0.000 -9.398 7.207 -3.107 -B69 CAV C CR6 0.000 -9.384 7.688 -1.021 -B69 CAS C CH2 0.000 -9.845 9.107 -1.241 -B69 HAS H H 0.000 -10.427 9.438 -0.379 -B69 HASA H H 0.000 -10.467 9.152 -2.138 -B69 CAQ C CH2 0.000 -8.628 10.017 -1.417 -B69 HAQ H H 0.000 -8.047 9.684 -2.279 -B69 HAQA H H 0.000 -8.006 9.969 -0.520 -B69 CAP C CH2 0.000 -9.095 11.456 -1.640 -B69 HAP H H 0.000 -9.677 11.786 -0.777 -B69 HAPA H H 0.000 -9.718 11.501 -2.536 -B69 CAA C CH3 0.000 -7.879 12.367 -1.816 -B69 HAAB H H 0.000 -7.273 12.325 -0.946 -B69 HAAA H H 0.000 -7.312 12.048 -2.653 -B69 HAA H H 0.000 -8.200 13.365 -1.971 +B69 KOAC KOAC K K 1.00 23.568 49.669 31.425 +B69 KOAD KOAD K K 1.00 23.948 47.108 33.635 +B69 KOAE KOAE K K 1.00 24.841 51.997 40.572 +B69 CAA CAA C CH3 0 10.205 62.038 37.049 +B69 CAP CAP C CH2 0 10.148 60.702 37.770 +B69 CAQ CAQ C CH2 0 11.492 60.045 38.067 +B69 CAS CAS C CH2 0 11.475 58.572 38.481 +B69 CAV CAV C CR6 0 12.767 57.827 38.228 +B69 CAI CAI C CR16 0 13.053 57.279 36.985 +B69 CAM CAM C CR16 0 14.238 56.603 36.745 +B69 CAH CAH C CR16 0 13.715 57.663 39.227 +B69 CAL CAL C CR16 0 14.901 56.984 38.997 +B69 CAX CAX C CR6 0 15.200 56.408 37.750 +B69 CAY CAY C CR6 0 16.498 55.682 37.490 +B69 CAO CAO C CR16 0 17.324 55.229 38.533 +B69 CAK CAK C CR16 0 18.519 54.572 38.291 +B69 CAN CAN C CR16 0 16.988 55.463 36.191 +B69 CAJ CAJ C CR16 0 18.186 54.808 35.958 +B69 CAW CAW C CR6 0 18.976 54.348 37.001 +B69 CAT CAT C CH2 0 20.291 53.644 36.747 +B69 CAR CAR C CH2 0 20.222 52.126 36.561 +B69 CAU CAU C CH2 0 21.441 51.303 36.973 +B69 CAZ CAZ C CH1 0 22.754 51.427 36.155 +B69 PBA PBA P P 0 22.830 50.215 34.806 +B69 OAC OAC O OP -1 24.005 50.589 33.915 +B69 OAD OAD O OP -1 23.035 48.858 35.462 +B69 OAB OAB O O 0 21.518 50.272 34.038 +B69 SBB SBB S S3 0 24.229 51.461 37.222 +B69 OAG OAG O O 0 25.332 51.604 36.321 +B69 OAF OAF O O 0 24.207 50.205 37.912 +B69 OAE OAE O OS -1 24.056 52.605 38.069 +B69 HAA HAA H H 0 9.298 62.370 36.905 +B69 HAAA HAAA H H 0 10.649 61.926 36.187 +B69 HAAB HAAB H H 0 10.703 62.681 37.589 +B69 HAP HAP H H 0 9.608 60.086 37.229 +B69 HAPA HAPA H H 0 9.676 60.830 38.621 +B69 HAQ HAQ H H 0 11.916 60.559 38.788 +B69 HAQA HAQA H H 0 12.069 60.130 37.276 +B69 HAS HAS H H 0 10.752 58.116 38.001 +B69 HASA HASA H H 0 11.258 58.521 39.435 +B69 HAI HAI H H 0 12.427 57.374 36.285 +B69 HAM HAM H H 0 14.377 56.242 35.887 +B69 HAH HAH H H 0 13.549 58.025 40.083 +B69 HAL HAL H H 0 15.511 56.903 39.709 +B69 HAO HAO H H 0 17.053 55.343 39.427 +B69 HAK HAK H H 0 19.036 54.272 39.021 +B69 HAN HAN H H 0 16.489 55.754 35.447 +B69 HAJ HAJ H H 0 18.473 54.674 35.069 +B69 HAT HAT H H 0 20.899 53.842 37.491 +B69 HATA HATA H H 0 20.703 54.031 35.948 +B69 HAR HAR H H 0 20.035 51.949 35.613 +B69 HARA HARA H H 0 19.445 51.796 37.063 +B69 HAU HAU H H 0 21.178 50.356 36.967 +B69 HAUA HAUA H H 0 21.645 51.518 37.909 +B69 HAZ HAZ H H 0 22.743 52.288 35.662 loop_ _chem_comp_tree.comp_id @@ -81,129 +82,187 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -B69 KOAE n/a OAE START -B69 OAE KOAE SBB . -B69 SBB OAE CAZ . -B69 OAG SBB . . -B69 OAF SBB . . -B69 CAZ SBB CAU . -B69 HAZ CAZ . . -B69 PBA CAZ OAC . -B69 OAB PBA . . -B69 OAD PBA KOAD . -B69 KOAD OAD . . -B69 OAC PBA KOAC . -B69 KOAC OAC . . -B69 CAU CAZ CAR . -B69 HAU CAU . . -B69 HAUA CAU . . -B69 CAR CAU CAT . -B69 HAR CAR . . -B69 HARA CAR . . -B69 CAT CAR CAW . -B69 HAT CAT . . -B69 HATA CAT . . -B69 CAW CAT CAJ . -B69 CAK CAW CAO . -B69 HAK CAK . . -B69 CAO CAK HAO . -B69 HAO CAO . . -B69 CAJ CAW CAN . -B69 HAJ CAJ . . -B69 CAN CAJ CAY . -B69 HAN CAN . . -B69 CAY CAN CAX . -B69 CAX CAY CAL . -B69 CAM CAX CAI . -B69 HAM CAM . . -B69 CAI CAM HAI . -B69 HAI CAI . . -B69 CAL CAX CAH . -B69 HAL CAL . . -B69 CAH CAL CAV . -B69 HAH CAH . . -B69 CAV CAH CAS . -B69 CAS CAV CAQ . -B69 HAS CAS . . -B69 HASA CAS . . -B69 CAQ CAS CAP . -B69 HAQ CAQ . . -B69 HAQA CAQ . . -B69 CAP CAQ CAA . -B69 HAP CAP . . -B69 HAPA CAP . . -B69 CAA CAP HAA . -B69 HAAB CAA . . -B69 HAAA CAA . . -B69 HAA CAA . END -B69 CAV CAI . ADD -B69 CAY CAO . ADD +B69 KOAE n/a OAE START +B69 OAE KOAE SBB . +B69 SBB OAE CAZ . +B69 OAG SBB . . +B69 OAF SBB . . +B69 CAZ SBB CAU . +B69 HAZ CAZ . . +B69 PBA CAZ OAC . +B69 OAB PBA . . +B69 OAD PBA KOAD . +B69 KOAD OAD . . +B69 OAC PBA KOAC . +B69 KOAC OAC . . +B69 CAU CAZ CAR . +B69 HAU CAU . . +B69 HAUA CAU . . +B69 CAR CAU CAT . +B69 HAR CAR . . +B69 HARA CAR . . +B69 CAT CAR CAW . +B69 HAT CAT . . +B69 HATA CAT . . +B69 CAW CAT CAJ . +B69 CAK CAW CAO . +B69 HAK CAK . . +B69 CAO CAK HAO . +B69 HAO CAO . . +B69 CAJ CAW CAN . +B69 HAJ CAJ . . +B69 CAN CAJ CAY . +B69 HAN CAN . . +B69 CAY CAN CAX . +B69 CAX CAY CAL . +B69 CAM CAX CAI . +B69 HAM CAM . . +B69 CAI CAM HAI . +B69 HAI CAI . . +B69 CAL CAX CAH . +B69 HAL CAL . . +B69 CAH CAL CAV . +B69 HAH CAH . . +B69 CAV CAH CAS . +B69 CAS CAV CAQ . +B69 HAS CAS . . +B69 HASA CAS . . +B69 CAQ CAS CAP . +B69 HAQ CAQ . . +B69 HAQA CAQ . . +B69 CAP CAQ CAA . +B69 HAP CAP . . +B69 HAPA CAP . . +B69 CAA CAP HAA . +B69 HAAB CAA . . +B69 HAAA CAA . . +B69 HAA CAA . END +B69 CAV CAI . ADD +B69 CAY CAO . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +B69 CAA C(CCHH)(H)3 +B69 CAP C(CCHH)(CH3)(H)2 +B69 CAQ C(CC[6a]HH)(CCHH)(H)2 +B69 CAS C(C[6a]C[6a]2)(CCHH)(H)2 +B69 CAV C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +B69 CAI C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +B69 CAM C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +B69 CAH C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +B69 CAL C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +B69 CAX C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +B69 CAY C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +B69 CAO C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +B69 CAK C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +B69 CAN C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +B69 CAJ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +B69 CAW C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +B69 CAT C(C[6a]C[6a]2)(CCHH)(H)2 +B69 CAR C(CC[6a]HH)(CCHH)(H)2 +B69 CAU C(CCHH)(CHPS)(H)2 +B69 CAZ C(CCHH)(PO3)(SO3)(H) +B69 PBA P(CCHS)(O)3 +B69 OAC O(PCOO) +B69 OAD O(PCOO) +B69 OAB O(PCOO) +B69 SBB S(CCHP)(O)3 +B69 OAG O(SCOO) +B69 OAF O(SCOO) +B69 OAE O(SCOO) +B69 HAA H(CCHH) +B69 HAAA H(CCHH) +B69 HAAB H(CCHH) +B69 HAP H(CCCH) +B69 HAPA H(CCCH) +B69 HAQ H(CCCH) +B69 HAQA H(CCCH) +B69 HAS H(CC[6a]CH) +B69 HASA H(CC[6a]CH) +B69 HAI H(C[6a]C[6a]2) +B69 HAM H(C[6a]C[6a]2) +B69 HAH H(C[6a]C[6a]2) +B69 HAL H(C[6a]C[6a]2) +B69 HAO H(C[6a]C[6a]2) +B69 HAK H(C[6a]C[6a]2) +B69 HAN H(C[6a]C[6a]2) +B69 HAJ H(C[6a]C[6a]2) +B69 HAT H(CC[6a]CH) +B69 HATA H(CC[6a]CH) +B69 HAR H(CCCH) +B69 HARA H(CCCH) +B69 HAU H(CCCH) +B69 HAUA H(CCCH) +B69 HAZ H(CCPS) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B69 CAA CAP single 1.513 0.020 1.513 0.020 -B69 CAP CAQ single 1.524 0.020 1.524 0.020 -B69 CAQ CAS single 1.524 0.020 1.524 0.020 -B69 CAS CAV single 1.511 0.020 1.511 0.020 -B69 CAV CAI double 1.390 0.020 1.390 0.020 -B69 CAV CAH single 1.390 0.020 1.390 0.020 -B69 CAI CAM single 1.390 0.020 1.390 0.020 -B69 CAM CAX double 1.390 0.020 1.390 0.020 -B69 CAH CAL double 1.390 0.020 1.390 0.020 -B69 CAL CAX single 1.390 0.020 1.390 0.020 -B69 CAX CAY single 1.487 0.020 1.487 0.020 -B69 CAY CAO double 1.390 0.020 1.390 0.020 -B69 CAY CAN single 1.390 0.020 1.390 0.020 -B69 CAO CAK single 1.390 0.020 1.390 0.020 -B69 CAK CAW double 1.390 0.020 1.390 0.020 -B69 CAN CAJ double 1.390 0.020 1.390 0.020 -B69 CAJ CAW single 1.390 0.020 1.390 0.020 -B69 CAW CAT single 1.511 0.020 1.511 0.020 -B69 CAT CAR single 1.524 0.020 1.524 0.020 -B69 CAR CAU single 1.524 0.020 1.524 0.020 -B69 CAU CAZ single 1.524 0.020 1.524 0.020 -B69 CAZ SBB single 1.665 0.020 1.665 0.020 -B69 OAG SBB double 1.436 0.020 1.436 0.020 -B69 OAF SBB double 1.436 0.020 1.436 0.020 -B69 SBB OAE single 1.535 0.020 1.535 0.020 -B69 OAB PBA double 1.480 0.020 1.480 0.020 -B69 OAC PBA single 1.610 0.020 1.610 0.020 -B69 OAD PBA single 1.610 0.020 1.610 0.020 -B69 PBA CAZ single 1.815 0.020 1.815 0.020 -B69 HAA CAA single 1.089 0.010 0.989 0.005 -B69 HAAA CAA single 1.089 0.010 0.989 0.005 -B69 HAAB CAA single 1.089 0.010 0.989 0.005 -B69 HAP CAP single 1.089 0.010 0.989 0.005 -B69 HAPA CAP single 1.089 0.010 0.989 0.005 -B69 HAQ CAQ single 1.089 0.010 0.989 0.005 -B69 HAQA CAQ single 1.089 0.010 0.989 0.005 -B69 HAS CAS single 1.089 0.010 0.989 0.005 -B69 HASA CAS single 1.089 0.010 0.989 0.005 -B69 HAI CAI single 1.082 0.013 0.975 0.010 -B69 HAM CAM single 1.082 0.013 0.975 0.010 -B69 HAH CAH single 1.082 0.013 0.975 0.010 -B69 HAL CAL single 1.082 0.013 0.975 0.010 -B69 HAO CAO single 1.082 0.013 0.975 0.010 -B69 HAK CAK single 1.082 0.013 0.975 0.010 -B69 HAN CAN single 1.082 0.013 0.975 0.010 -B69 HAJ CAJ single 1.082 0.013 0.975 0.010 -B69 HAT CAT single 1.089 0.010 0.989 0.005 -B69 HATA CAT single 1.089 0.010 0.989 0.005 -B69 HAR CAR single 1.089 0.010 0.989 0.005 -B69 HARA CAR single 1.089 0.010 0.989 0.005 -B69 HAU CAU single 1.089 0.010 0.989 0.005 -B69 HAUA CAU single 1.089 0.010 0.989 0.005 -B69 HAZ CAZ single 1.089 0.010 0.989 0.005 -B69 KOAC OAC single 2.700 0.020 2.700 0.020 -B69 KOAD OAD single 2.700 0.020 2.700 0.020 -B69 OAE KOAE single 2.700 0.020 2.700 0.020 +B69 OAC KOAC SINGLE n 2.69 0.2 2.69 0.2 +B69 OAD KOAD SINGLE n 2.69 0.2 2.69 0.2 +B69 OAE KOAE SINGLE n 2.69 0.2 2.69 0.2 +B69 CAA CAP SINGLE n 1.513 0.0200 1.513 0.0200 +B69 CAP CAQ SINGLE n 1.510 0.0200 1.510 0.0200 +B69 CAQ CAS SINGLE n 1.527 0.0100 1.527 0.0100 +B69 CAS CAV SINGLE n 1.510 0.0105 1.510 0.0105 +B69 CAV CAI DOUBLE y 1.390 0.0116 1.390 0.0116 +B69 CAV CAH SINGLE y 1.390 0.0116 1.390 0.0116 +B69 CAI CAM SINGLE y 1.385 0.0100 1.385 0.0100 +B69 CAM CAX DOUBLE y 1.393 0.0121 1.393 0.0121 +B69 CAH CAL DOUBLE y 1.385 0.0100 1.385 0.0100 +B69 CAL CAX SINGLE y 1.393 0.0121 1.393 0.0121 +B69 CAX CAY SINGLE n 1.486 0.0108 1.486 0.0108 +B69 CAY CAO DOUBLE y 1.393 0.0121 1.393 0.0121 +B69 CAY CAN SINGLE y 1.393 0.0121 1.393 0.0121 +B69 CAO CAK SINGLE y 1.385 0.0100 1.385 0.0100 +B69 CAK CAW DOUBLE y 1.390 0.0116 1.390 0.0116 +B69 CAN CAJ DOUBLE y 1.385 0.0100 1.385 0.0100 +B69 CAJ CAW SINGLE y 1.390 0.0116 1.390 0.0116 +B69 CAW CAT SINGLE n 1.510 0.0105 1.510 0.0105 +B69 CAT CAR SINGLE n 1.527 0.0100 1.527 0.0100 +B69 CAR CAU SINGLE n 1.522 0.0100 1.522 0.0100 +B69 CAU CAZ SINGLE n 1.533 0.0159 1.533 0.0159 +B69 CAZ SBB SINGLE n 1.807 0.0200 1.807 0.0200 +B69 SBB OAG DOUBLE n 1.433 0.0193 1.433 0.0193 +B69 SBB OAF DOUBLE n 1.433 0.0193 1.433 0.0193 +B69 SBB OAE SINGLE n 1.433 0.0193 1.433 0.0193 +B69 PBA OAB DOUBLE n 1.523 0.0140 1.523 0.0140 +B69 PBA OAC SINGLE n 1.523 0.0140 1.523 0.0140 +B69 PBA OAD SINGLE n 1.523 0.0140 1.523 0.0140 +B69 CAZ PBA SINGLE n 1.805 0.0200 1.805 0.0200 +B69 CAA HAA SINGLE n 1.092 0.0100 0.976 0.0140 +B69 CAA HAAA SINGLE n 1.092 0.0100 0.976 0.0140 +B69 CAA HAAB SINGLE n 1.092 0.0100 0.976 0.0140 +B69 CAP HAP SINGLE n 1.092 0.0100 0.981 0.0155 +B69 CAP HAPA SINGLE n 1.092 0.0100 0.981 0.0155 +B69 CAQ HAQ SINGLE n 1.092 0.0100 0.982 0.0161 +B69 CAQ HAQA SINGLE n 1.092 0.0100 0.982 0.0161 +B69 CAS HAS SINGLE n 1.092 0.0100 0.979 0.0139 +B69 CAS HASA SINGLE n 1.092 0.0100 0.979 0.0139 +B69 CAI HAI SINGLE n 1.085 0.0150 0.944 0.0143 +B69 CAM HAM SINGLE n 1.085 0.0150 0.944 0.0150 +B69 CAH HAH SINGLE n 1.085 0.0150 0.944 0.0143 +B69 CAL HAL SINGLE n 1.085 0.0150 0.944 0.0150 +B69 CAO HAO SINGLE n 1.085 0.0150 0.944 0.0150 +B69 CAK HAK SINGLE n 1.085 0.0150 0.944 0.0143 +B69 CAN HAN SINGLE n 1.085 0.0150 0.944 0.0150 +B69 CAJ HAJ SINGLE n 1.085 0.0150 0.944 0.0143 +B69 CAT HAT SINGLE n 1.092 0.0100 0.979 0.0139 +B69 CAT HATA SINGLE n 1.092 0.0100 0.979 0.0139 +B69 CAR HAR SINGLE n 1.092 0.0100 0.982 0.0161 +B69 CAR HARA SINGLE n 1.092 0.0100 0.982 0.0161 +B69 CAU HAU SINGLE n 1.092 0.0100 0.982 0.0111 +B69 CAU HAUA SINGLE n 1.092 0.0100 0.982 0.0111 +B69 CAZ HAZ SINGLE n 1.092 0.0100 0.992 0.0178 loop_ _chem_comp_angle.comp_id @@ -212,105 +271,105 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -B69 KOAE OAE SBB 120.000 3.000 -B69 OAE SBB OAG 109.500 3.000 -B69 OAE SBB OAF 109.500 3.000 -B69 OAE SBB CAZ 109.500 3.000 -B69 OAG SBB OAF 109.500 3.000 -B69 OAG SBB CAZ 109.500 3.000 -B69 OAF SBB CAZ 109.500 3.000 -B69 SBB CAZ HAZ 109.500 3.000 -B69 SBB CAZ PBA 109.500 3.000 -B69 SBB CAZ CAU 109.500 3.000 -B69 HAZ CAZ PBA 109.500 3.000 -B69 HAZ CAZ CAU 108.340 3.000 -B69 PBA CAZ CAU 109.500 3.000 -B69 CAZ PBA OAB 109.500 3.000 -B69 CAZ PBA OAD 109.500 3.000 -B69 CAZ PBA OAC 109.500 3.000 -B69 OAB PBA OAD 109.500 3.000 -B69 OAB PBA OAC 109.500 3.000 -B69 OAD PBA OAC 102.600 3.000 -B69 PBA OAD KOAD 120.000 3.000 -B69 PBA OAC KOAC 120.000 3.000 -B69 CAZ CAU HAU 109.470 3.000 -B69 CAZ CAU HAUA 109.470 3.000 -B69 CAZ CAU CAR 111.000 3.000 -B69 HAU CAU HAUA 107.900 3.000 -B69 HAU CAU CAR 109.470 3.000 -B69 HAUA CAU CAR 109.470 3.000 -B69 CAU CAR HAR 109.470 3.000 -B69 CAU CAR HARA 109.470 3.000 -B69 CAU CAR CAT 111.000 3.000 -B69 HAR CAR HARA 107.900 3.000 -B69 HAR CAR CAT 109.470 3.000 -B69 HARA CAR CAT 109.470 3.000 -B69 CAR CAT HAT 109.470 3.000 -B69 CAR CAT HATA 109.470 3.000 -B69 CAR CAT CAW 109.470 3.000 -B69 HAT CAT HATA 107.900 3.000 -B69 HAT CAT CAW 109.470 3.000 -B69 HATA CAT CAW 109.470 3.000 -B69 CAT CAW CAK 120.000 3.000 -B69 CAT CAW CAJ 120.000 3.000 -B69 CAK CAW CAJ 120.000 3.000 -B69 CAW CAK HAK 120.000 3.000 -B69 CAW CAK CAO 120.000 3.000 -B69 HAK CAK CAO 120.000 3.000 -B69 CAK CAO HAO 120.000 3.000 -B69 CAK CAO CAY 120.000 3.000 -B69 HAO CAO CAY 120.000 3.000 -B69 CAW CAJ HAJ 120.000 3.000 -B69 CAW CAJ CAN 120.000 3.000 -B69 HAJ CAJ CAN 120.000 3.000 -B69 CAJ CAN HAN 120.000 3.000 -B69 CAJ CAN CAY 120.000 3.000 -B69 HAN CAN CAY 120.000 3.000 -B69 CAN CAY CAX 120.000 3.000 -B69 CAN CAY CAO 120.000 3.000 -B69 CAX CAY CAO 120.000 3.000 -B69 CAY CAX CAM 120.000 3.000 -B69 CAY CAX CAL 120.000 3.000 -B69 CAM CAX CAL 120.000 3.000 -B69 CAX CAM HAM 120.000 3.000 -B69 CAX CAM CAI 120.000 3.000 -B69 HAM CAM CAI 120.000 3.000 -B69 CAM CAI HAI 120.000 3.000 -B69 CAM CAI CAV 120.000 3.000 -B69 HAI CAI CAV 120.000 3.000 -B69 CAX CAL HAL 120.000 3.000 -B69 CAX CAL CAH 120.000 3.000 -B69 HAL CAL CAH 120.000 3.000 -B69 CAL CAH HAH 120.000 3.000 -B69 CAL CAH CAV 120.000 3.000 -B69 HAH CAH CAV 120.000 3.000 -B69 CAH CAV CAS 120.000 3.000 -B69 CAH CAV CAI 120.000 3.000 -B69 CAS CAV CAI 120.000 3.000 -B69 CAV CAS HAS 109.470 3.000 -B69 CAV CAS HASA 109.470 3.000 -B69 CAV CAS CAQ 109.470 3.000 -B69 HAS CAS HASA 107.900 3.000 -B69 HAS CAS CAQ 109.470 3.000 -B69 HASA CAS CAQ 109.470 3.000 -B69 CAS CAQ HAQ 109.470 3.000 -B69 CAS CAQ HAQA 109.470 3.000 -B69 CAS CAQ CAP 111.000 3.000 -B69 HAQ CAQ HAQA 107.900 3.000 -B69 HAQ CAQ CAP 109.470 3.000 -B69 HAQA CAQ CAP 109.470 3.000 -B69 CAQ CAP HAP 109.470 3.000 -B69 CAQ CAP HAPA 109.470 3.000 -B69 CAQ CAP CAA 111.000 3.000 -B69 HAP CAP HAPA 107.900 3.000 -B69 HAP CAP CAA 109.470 3.000 -B69 HAPA CAP CAA 109.470 3.000 -B69 CAP CAA HAAB 109.470 3.000 -B69 CAP CAA HAAA 109.470 3.000 -B69 CAP CAA HAA 109.470 3.000 -B69 HAAB CAA HAAA 109.470 3.000 -B69 HAAB CAA HAA 109.470 3.000 -B69 HAAA CAA HAA 109.470 3.000 +B69 KOAC OAC PBA 109.47 5.0 +B69 KOAD OAD PBA 109.47 5.0 +B69 KOAE OAE SBB 109.47 5.0 +B69 CAP CAA HAA 109.544 1.50 +B69 CAP CAA HAAA 109.544 1.50 +B69 CAP CAA HAAB 109.544 1.50 +B69 HAA CAA HAAA 109.381 1.50 +B69 HAA CAA HAAB 109.381 1.50 +B69 HAAA CAA HAAB 109.381 1.50 +B69 CAA CAP CAQ 114.004 3.00 +B69 CAA CAP HAP 108.861 1.94 +B69 CAA CAP HAPA 108.861 1.94 +B69 CAQ CAP HAP 108.789 2.25 +B69 CAQ CAP HAPA 108.789 2.25 +B69 HAP CAP HAPA 107.740 2.11 +B69 CAP CAQ CAS 114.894 3.00 +B69 CAP CAQ HAQ 108.660 3.00 +B69 CAP CAQ HAQA 108.660 3.00 +B69 CAS CAQ HAQ 108.746 2.13 +B69 CAS CAQ HAQA 108.746 2.13 +B69 HAQ CAQ HAQA 107.589 2.31 +B69 CAQ CAS CAV 114.376 3.00 +B69 CAQ CAS HAS 108.648 1.50 +B69 CAQ CAS HASA 108.648 1.50 +B69 CAV CAS HAS 108.886 1.50 +B69 CAV CAS HASA 108.886 1.50 +B69 HAS CAS HASA 107.667 2.49 +B69 CAS CAV CAI 121.101 1.50 +B69 CAS CAV CAH 121.101 1.50 +B69 CAI CAV CAH 117.798 1.50 +B69 CAV CAI CAM 121.222 1.50 +B69 CAV CAI HAI 119.348 1.50 +B69 CAM CAI HAI 119.430 1.50 +B69 CAI CAM CAX 121.056 1.50 +B69 CAI CAM HAM 119.461 1.50 +B69 CAX CAM HAM 119.484 1.50 +B69 CAV CAH CAL 121.222 1.50 +B69 CAV CAH HAH 119.348 1.50 +B69 CAL CAH HAH 119.430 1.50 +B69 CAH CAL CAX 121.056 1.50 +B69 CAH CAL HAL 119.461 1.50 +B69 CAX CAL HAL 119.484 1.50 +B69 CAM CAX CAL 117.647 1.50 +B69 CAM CAX CAY 121.177 1.50 +B69 CAL CAX CAY 121.177 1.50 +B69 CAX CAY CAO 121.177 1.50 +B69 CAX CAY CAN 121.177 1.50 +B69 CAO CAY CAN 117.647 1.50 +B69 CAY CAO CAK 121.056 1.50 +B69 CAY CAO HAO 119.484 1.50 +B69 CAK CAO HAO 119.461 1.50 +B69 CAO CAK CAW 121.222 1.50 +B69 CAO CAK HAK 119.430 1.50 +B69 CAW CAK HAK 119.348 1.50 +B69 CAY CAN CAJ 121.056 1.50 +B69 CAY CAN HAN 119.484 1.50 +B69 CAJ CAN HAN 119.461 1.50 +B69 CAN CAJ CAW 121.222 1.50 +B69 CAN CAJ HAJ 119.430 1.50 +B69 CAW CAJ HAJ 119.348 1.50 +B69 CAK CAW CAJ 117.798 1.50 +B69 CAK CAW CAT 121.101 1.50 +B69 CAJ CAW CAT 121.101 1.50 +B69 CAW CAT CAR 114.376 3.00 +B69 CAW CAT HAT 108.886 1.50 +B69 CAW CAT HATA 108.886 1.50 +B69 CAR CAT HAT 108.648 1.50 +B69 CAR CAT HATA 108.648 1.50 +B69 HAT CAT HATA 107.667 2.49 +B69 CAT CAR CAU 113.794 3.00 +B69 CAT CAR HAR 108.746 2.13 +B69 CAT CAR HARA 108.746 2.13 +B69 CAU CAR HAR 108.791 1.50 +B69 CAU CAR HARA 108.791 1.50 +B69 HAR CAR HARA 107.589 2.31 +B69 CAR CAU CAZ 115.274 3.00 +B69 CAR CAU HAU 108.791 1.50 +B69 CAR CAU HAUA 108.791 1.50 +B69 CAZ CAU HAU 108.407 1.50 +B69 CAZ CAU HAUA 108.407 1.50 +B69 HAU CAU HAUA 107.693 2.03 +B69 CAU CAZ SBB 110.778 3.00 +B69 CAU CAZ PBA 111.429 3.00 +B69 CAU CAZ HAZ 107.559 2.60 +B69 SBB CAZ PBA 114.849 2.16 +B69 SBB CAZ HAZ 108.872 3.00 +B69 PBA CAZ HAZ 104.242 3.00 +B69 OAB PBA OAC 112.343 1.70 +B69 OAB PBA OAD 112.343 1.70 +B69 OAB PBA CAZ 110.433 3.00 +B69 OAC PBA OAD 112.343 1.70 +B69 OAC PBA CAZ 110.433 3.00 +B69 OAD PBA CAZ 110.433 3.00 +B69 CAZ SBB OAG 104.499 3.00 +B69 CAZ SBB OAF 104.499 3.00 +B69 CAZ SBB OAE 104.499 3.00 +B69 OAG SBB OAF 114.703 3.00 +B69 OAG SBB OAE 114.703 3.00 +B69 OAF SBB OAE 114.703 3.00 loop_ _chem_comp_tor.comp_id @@ -322,32 +381,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -B69 var_1 KOAE OAE SBB CAZ 73.907 20.000 1 -B69 var_2 OAE SBB CAZ CAU 174.671 20.000 1 -B69 var_3 SBB CAZ PBA OAC 173.028 20.000 1 -B69 var_4 CAZ PBA OAD KOAD -65.447 20.000 1 -B69 var_5 CAZ PBA OAC KOAC -179.995 20.000 1 -B69 var_6 SBB CAZ CAU CAR 65.029 20.000 3 -B69 var_7 CAZ CAU CAR CAT 180.000 20.000 3 -B69 var_8 CAU CAR CAT CAW -179.985 20.000 3 -B69 var_9 CAR CAT CAW CAJ -89.704 20.000 2 -B69 CONST_1 CAT CAW CAK CAO 180.000 0.000 0 -B69 CONST_2 CAW CAK CAO CAY 0.000 0.000 0 -B69 CONST_3 CAT CAW CAJ CAN 180.000 0.000 0 -B69 CONST_4 CAW CAJ CAN CAY 0.000 0.000 0 -B69 CONST_5 CAJ CAN CAY CAX 180.000 0.000 0 -B69 CONST_6 CAN CAY CAO CAK 0.000 0.000 0 -B69 CONST_7 CAN CAY CAX CAL 180.000 0.000 0 -B69 CONST_8 CAY CAX CAM CAI 180.000 0.000 0 -B69 CONST_9 CAX CAM CAI CAV 0.000 0.000 0 -B69 CONST_10 CAY CAX CAL CAH 180.000 0.000 0 -B69 CONST_11 CAX CAL CAH CAV 0.000 0.000 0 -B69 CONST_12 CAL CAH CAV CAS 180.000 0.000 0 -B69 CONST_13 CAH CAV CAI CAM 0.000 0.000 0 -B69 var_10 CAH CAV CAS CAQ -90.288 20.000 2 -B69 var_11 CAV CAS CAQ CAP -179.986 20.000 3 -B69 var_12 CAS CAQ CAP CAA 179.998 20.000 3 -B69 var_13 CAQ CAP CAA HAA 179.976 20.000 3 +B69 sp3_sp3_1 HAA CAA CAP CAQ 180.000 10.0 3 +B69 const_0 CAK CAO CAY CAX 180.000 0.0 1 +B69 const_1 CAJ CAN CAY CAX 180.000 0.0 1 +B69 const_2 CAW CAK CAO CAY 0.000 0.0 1 +B69 const_3 CAO CAK CAW CAT 180.000 0.0 1 +B69 const_4 CAW CAJ CAN CAY 0.000 0.0 1 +B69 const_5 CAN CAJ CAW CAT 180.000 0.0 1 +B69 sp2_sp3_1 CAK CAW CAT CAR -90.000 20.0 6 +B69 sp3_sp3_2 CAU CAR CAT CAW 180.000 10.0 3 +B69 sp3_sp3_3 CAT CAR CAU CAZ 180.000 10.0 3 +B69 sp3_sp3_4 CAR CAU CAZ SBB 180.000 10.0 3 +B69 sp3_sp3_5 CAU CAZ PBA OAB 60.000 10.0 3 +B69 sp3_sp3_6 CAU CAZ SBB OAG 180.000 10.0 3 +B69 sp3_sp3_7 CAA CAP CAQ CAS 180.000 10.0 3 +B69 sp3_sp3_8 CAP CAQ CAS CAV 180.000 10.0 3 +B69 sp2_sp3_2 CAI CAV CAS CAQ -90.000 20.0 6 +B69 const_6 CAM CAI CAV CAS 180.000 0.0 1 +B69 const_7 CAL CAH CAV CAS 180.000 0.0 1 +B69 const_8 CAV CAI CAM CAX 0.000 0.0 1 +B69 const_9 CAI CAM CAX CAL 0.000 0.0 1 +B69 const_10 CAV CAH CAL CAX 0.000 0.0 1 +B69 const_11 CAH CAL CAX CAM 0.000 0.0 1 +B69 sp2_sp2_1 CAM CAX CAY CAO 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -357,35 +413,65 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -B69 chir_01 CAZ CAU PBA SBB positiv -B69 chir_02 SBB CAZ OAG OAF negativ +B69 chir_1 CAZ SBB PBA CAU negative +B69 chir_2 PBA OAC OAD OAB both +B69 chir_3 SBB OAG OAF OAE both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -B69 plan-1 CAV 0.020 -B69 plan-1 CAS 0.020 -B69 plan-1 CAI 0.020 -B69 plan-1 CAH 0.020 -B69 plan-1 CAM 0.020 -B69 plan-1 CAL 0.020 +B69 plan-1 CAJ 0.020 +B69 plan-1 CAK 0.020 +B69 plan-1 CAN 0.020 +B69 plan-1 CAO 0.020 +B69 plan-1 CAT 0.020 +B69 plan-1 CAW 0.020 B69 plan-1 CAX 0.020 -B69 plan-1 HAI 0.020 -B69 plan-1 HAM 0.020 -B69 plan-1 HAH 0.020 -B69 plan-1 HAL 0.020 B69 plan-1 CAY 0.020 -B69 plan-2 CAY 0.020 +B69 plan-1 HAJ 0.020 +B69 plan-1 HAK 0.020 +B69 plan-1 HAN 0.020 +B69 plan-1 HAO 0.020 +B69 plan-2 CAH 0.020 +B69 plan-2 CAI 0.020 +B69 plan-2 CAL 0.020 +B69 plan-2 CAM 0.020 +B69 plan-2 CAS 0.020 +B69 plan-2 CAV 0.020 B69 plan-2 CAX 0.020 -B69 plan-2 CAO 0.020 -B69 plan-2 CAN 0.020 -B69 plan-2 CAK 0.020 -B69 plan-2 CAJ 0.020 -B69 plan-2 CAW 0.020 -B69 plan-2 HAO 0.020 -B69 plan-2 HAK 0.020 -B69 plan-2 HAN 0.020 -B69 plan-2 HAJ 0.020 -B69 plan-2 CAT 0.020 +B69 plan-2 CAY 0.020 +B69 plan-2 HAH 0.020 +B69 plan-2 HAI 0.020 +B69 plan-2 HAL 0.020 +B69 plan-2 HAM 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +B69 ring-1 CAY YES +B69 ring-1 CAO YES +B69 ring-1 CAK YES +B69 ring-1 CAN YES +B69 ring-1 CAJ YES +B69 ring-1 CAW YES +B69 ring-2 CAV YES +B69 ring-2 CAI YES +B69 ring-2 CAM YES +B69 ring-2 CAH YES +B69 ring-2 CAL YES +B69 ring-2 CAX YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +B69 acedrg 311 'dictionary generator' +B69 'acedrg_database' 12 'data source' +B69 rdkit 2019.09.1 'Chemoinformatics tool' +B69 servalcat 0.4.93 'optimization tool' +B69 metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/B6F.cif b/b/B6F.cif new file mode 100644 index 000000000..210b73fa0 --- /dev/null +++ b/b/B6F.cif @@ -0,0 +1,637 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +B6F B6F . NON-POLYMER 79 41 . + +data_comp_B6F +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +B6F FE FE FE FE 10.00 -14.034 -4.889 20.182 +B6F C1 C1 C CH2 0 -7.054 1.778 21.712 +B6F N1 N1 N NH1 0 -12.299 -2.112 14.420 +B6F S1 S1 S S2 0 -11.454 1.048 15.140 +B6F C2 C2 C CH1 0 -11.134 0.254 16.747 +B6F N2 N2 N NH1 0 -12.930 -1.551 16.426 +B6F C3 C3 C CR5 0 -13.352 -2.063 15.255 +B6F N3 N3 N NH1 0 -9.081 0.289 25.180 +B6F O3 O3 O O 0 -14.507 -2.430 14.994 +B6F C4 C4 C CH1 0 -11.515 -1.243 16.450 +B6F C5 C5 C CH1 0 -11.086 -1.571 14.994 +B6F C6 C6 C CH2 0 -10.620 -0.290 14.302 +B6F C7 C7 C CH2 0 -11.811 1.025 17.899 +B6F C8 C8 C CH2 0 -11.041 1.168 19.221 +B6F C9 C9 C CH2 0 -11.382 2.403 20.091 +B6F C10 C10 C CH2 0 -10.265 3.418 20.334 +B6F C11 C11 C C 0 -9.256 2.962 21.365 +B6F O11 O11 O O 0 -9.435 3.208 22.567 +B6F C12 C12 C CH2 0 -7.199 0.296 22.065 +B6F C13 C13 C CH2 0 -6.049 -0.346 22.844 +B6F C14 C14 C CH2 0 -5.879 -0.012 24.330 +B6F C15 C15 C CH2 0 -6.850 -0.713 25.299 +B6F C16 C16 C C 0 -7.915 0.214 25.846 +B6F O16 O16 O O 0 -7.702 0.871 26.876 +B6F C17 C17 C CH2 0 -10.199 1.196 25.438 +B6F C18 C18 C CH2 0 -11.583 0.625 25.078 +B6F C19 C19 C CH2 0 -11.901 0.473 23.588 +B6F C20 C20 C CH2 0 -11.666 -0.898 22.944 +B6F C21 C21 C CH2 0 -12.887 -1.764 22.579 +B6F C22 C22 C C 0 -13.011 -2.054 21.099 +B6F O22 O22 O O 0 -13.397 -1.154 20.370 +B6F C23 C23 C CR5 -1 -12.696 -3.386 20.509 +B6F C24 C24 C CR5 -1 -12.775 -3.680 19.133 +B6F C25 C25 C CR5 -1 -12.418 -5.025 18.948 +B6F C26 C26 C CR5 -1 -12.113 -5.570 20.206 +B6F C27 C27 C CR5 -1 -12.282 -4.562 21.168 +B6F C28 C28 C CR15 -1 -15.930 -4.559 19.512 +B6F C29 C29 C CR5 -1 -15.845 -4.273 20.886 +B6F C30 C30 C CR5 -1 -15.439 -5.444 21.549 +B6F C31 C31 C CR5 -1 -15.274 -6.454 20.585 +B6F N31 N31 N NH1 0 -8.178 2.283 20.930 +B6F C32 C32 C CR5 -1 -15.577 -5.907 19.327 +B6F H1 H1 H H 0 -6.230 1.906 21.200 +B6F H2 H2 H H 0 -6.975 2.299 22.538 +B6F H3 H3 H H 0 -12.358 -2.437 13.622 +B6F H4 H4 H H 0 -10.146 0.284 16.901 +B6F H5 H5 H H 0 -13.468 -1.433 17.090 +B6F H6 H6 H H 0 -9.183 -0.271 24.518 +B6F H7 H7 H H 0 -11.056 -1.843 17.085 +B6F H8 H8 H H 0 -10.372 -2.251 14.985 +B6F H9 H9 H H 0 -9.638 -0.192 14.379 +B6F H10 H10 H H 0 -10.863 -0.306 13.343 +B6F H11 H11 H H 0 -12.667 0.591 18.099 +B6F H12 H12 H H 0 -12.022 1.924 17.570 +B6F H13 H13 H H 0 -10.076 1.181 19.030 +B6F H14 H14 H H 0 -11.205 0.365 19.761 +B6F H15 H15 H H 0 -11.691 2.074 20.962 +B6F H16 H16 H H 0 -12.143 2.877 19.689 +B6F H17 H17 H H 0 -10.666 4.261 20.637 +B6F H18 H18 H H 0 -9.802 3.598 19.487 +B6F H19 H19 H H 0 -7.314 -0.208 21.230 +B6F H20 H20 H H 0 -8.027 0.179 22.576 +B6F H21 H21 H H 0 -5.209 -0.112 22.390 +B6F H22 H22 H H 0 -6.138 -1.321 22.761 +B6F H23 H23 H H 0 -5.963 0.961 24.444 +B6F H24 H24 H H 0 -4.962 -0.248 24.591 +B6F H25 H25 H H 0 -6.334 -1.074 26.051 +B6F H26 H26 H H 0 -7.281 -1.471 24.847 +B6F H27 H27 H H 0 -10.055 2.024 24.934 +B6F H28 H28 H H 0 -10.207 1.429 26.388 +B6F H29 H29 H H 0 -12.267 1.211 25.470 +B6F H30 H30 H H 0 -11.682 -0.248 25.518 +B6F H31 H31 H H 0 -11.368 1.130 23.090 +B6F H32 H32 H H 0 -12.840 0.727 23.452 +B6F H33 H33 H H 0 -11.097 -1.429 23.544 +B6F H34 H34 H H 0 -11.141 -0.755 22.127 +B6F H35 H35 H H 0 -13.706 -1.317 22.879 +B6F H36 H36 H H 0 -12.824 -2.610 23.067 +B6F H37 H37 H H 0 -16.179 -3.955 18.837 +B6F H38 H38 H H 0 -8.123 2.102 20.074 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +B6F C1 C(CCHH)(NCH)(H)2 +B6F N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +B6F S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +B6F C2 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +B6F N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +B6F C3 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +B6F N3 N(CCHH)(CCO)(H) +B6F O3 O(C[5]N[5]2) +B6F C4 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +B6F C5 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +B6F C6 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +B6F C7 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +B6F C8 C(CC[5]HH)(CCHH)(H)2 +B6F C9 C(CCHH)2(H)2 +B6F C10 C(CCHH)(CNO)(H)2 +B6F C11 C(CCHH)(NCH)(O) +B6F O11 O(CCN) +B6F C12 C(CCHH)(CHHN)(H)2 +B6F C13 C(CCHH)2(H)2 +B6F C14 C(CCHH)2(H)2 +B6F C15 C(CCHH)(CNO)(H)2 +B6F C16 C(CCHH)(NCH)(O) +B6F O16 O(CCN) +B6F C17 C(CCHH)(NCH)(H)2 +B6F C18 C(CCHH)(CHHN)(H)2 +B6F C19 C(CCHH)2(H)2 +B6F C20 C(CCHH)2(H)2 +B6F C21 C(CC[5a]O)(CCHH)(H)2 +B6F C22 C(C[5a]C[5a]2)(CCHH)(O) +B6F O22 O(CC[5a]C) +B6F C23 C[5a](C[5a]C[5a])2(CCO) +B6F C24 C[5a](C[5a]C[5a]C)(C[5a]C[5a]) +B6F C25 C[5a](C[5a]C[5a])2{1|C<3>} +B6F C26 C[5a](C[5a]C[5a])2{1|C<3>} +B6F C27 C[5a](C[5a]C[5a]C)(C[5a]C[5a]) +B6F C28 C[5a](C[5a]C[5a])2(H) +B6F C29 C[5a](C[5a]C[5a]H)(C[5a]C[5a]) +B6F C30 C[5a](C[5a]C[5a])2{1|H<1>} +B6F C31 C[5a](C[5a]C[5a])2{1|H<1>} +B6F N31 N(CCHH)(CCO)(H) +B6F C32 C[5a](C[5a]C[5a]H)(C[5a]C[5a]) +B6F H1 H(CCHN) +B6F H2 H(CCHN) +B6F H3 H(N[5]C[5,5]C[5]) +B6F H4 H(C[5]C[5,5]S[5]C) +B6F H5 H(N[5]C[5,5]C[5]) +B6F H6 H(NCC) +B6F H7 H(C[5,5]C[5,5]C[5]N[5]) +B6F H8 H(C[5,5]C[5,5]C[5]N[5]) +B6F H9 H(C[5]C[5,5]S[5]H) +B6F H10 H(C[5]C[5,5]S[5]H) +B6F H11 H(CC[5]CH) +B6F H12 H(CC[5]CH) +B6F H13 H(CCCH) +B6F H14 H(CCCH) +B6F H15 H(CCCH) +B6F H16 H(CCCH) +B6F H17 H(CCCH) +B6F H18 H(CCCH) +B6F H19 H(CCCH) +B6F H20 H(CCCH) +B6F H21 H(CCCH) +B6F H22 H(CCCH) +B6F H23 H(CCCH) +B6F H24 H(CCCH) +B6F H25 H(CCCH) +B6F H26 H(CCCH) +B6F H27 H(CCHN) +B6F H28 H(CCHN) +B6F H29 H(CCCH) +B6F H30 H(CCCH) +B6F H31 H(CCCH) +B6F H32 H(CCCH) +B6F H33 H(CCCH) +B6F H34 H(CCCH) +B6F H35 H(CCCH) +B6F H36 H(CCCH) +B6F H37 H(C[5a]C[5a]2) +B6F H38 H(NCC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +B6F FE C23 SINGLE n 2.04 0.01 2.04 0.01 +B6F FE C24 SINGLE n 2.04 0.01 2.04 0.01 +B6F FE C25 SINGLE n 2.04 0.01 2.04 0.01 +B6F FE C26 SINGLE n 2.04 0.01 2.04 0.01 +B6F FE C27 SINGLE n 2.04 0.01 2.04 0.01 +B6F FE C28 SINGLE n 2.04 0.01 2.04 0.01 +B6F FE C29 SINGLE n 2.04 0.01 2.04 0.01 +B6F FE C30 SINGLE n 2.04 0.01 2.04 0.01 +B6F FE C31 SINGLE n 2.04 0.01 2.04 0.01 +B6F FE C32 SINGLE n 2.04 0.01 2.04 0.01 +B6F C1 C12 SINGLE n 1.521 0.0200 1.521 0.0200 +B6F C1 N31 SINGLE n 1.456 0.0106 1.456 0.0106 +B6F N1 C3 SINGLE n 1.346 0.0100 1.346 0.0100 +B6F N1 C5 SINGLE n 1.447 0.0100 1.447 0.0100 +B6F S1 C2 SINGLE n 1.818 0.0148 1.818 0.0148 +B6F S1 C6 SINGLE n 1.787 0.0200 1.787 0.0200 +B6F C2 C4 SINGLE n 1.556 0.0200 1.556 0.0200 +B6F C2 C7 SINGLE n 1.519 0.0178 1.519 0.0178 +B6F N2 C3 SINGLE n 1.346 0.0100 1.346 0.0100 +B6F N2 C4 SINGLE n 1.446 0.0100 1.446 0.0100 +B6F C3 O3 DOUBLE n 1.240 0.0100 1.240 0.0100 +B6F N3 C16 SINGLE n 1.338 0.0100 1.338 0.0100 +B6F N3 C17 SINGLE n 1.456 0.0106 1.456 0.0106 +B6F C4 C5 SINGLE n 1.547 0.0194 1.547 0.0194 +B6F C5 C6 SINGLE n 1.529 0.0100 1.529 0.0100 +B6F C7 C8 SINGLE n 1.530 0.0100 1.530 0.0100 +B6F C8 C9 SINGLE n 1.521 0.0200 1.521 0.0200 +B6F C9 C10 SINGLE n 1.517 0.0200 1.517 0.0200 +B6F C10 C11 SINGLE n 1.510 0.0100 1.510 0.0100 +B6F C11 O11 DOUBLE n 1.234 0.0183 1.234 0.0183 +B6F C11 N31 SINGLE n 1.338 0.0100 1.338 0.0100 +B6F C12 C13 SINGLE n 1.525 0.0102 1.525 0.0102 +B6F C13 C14 SINGLE n 1.525 0.0102 1.525 0.0102 +B6F C14 C15 SINGLE n 1.517 0.0200 1.517 0.0200 +B6F C15 C16 SINGLE n 1.510 0.0100 1.510 0.0100 +B6F C16 O16 DOUBLE n 1.234 0.0183 1.234 0.0183 +B6F C17 C18 SINGLE n 1.521 0.0200 1.521 0.0200 +B6F C18 C19 SINGLE n 1.525 0.0102 1.525 0.0102 +B6F C19 C20 SINGLE n 1.525 0.0102 1.525 0.0102 +B6F C20 C21 SINGLE n 1.529 0.0148 1.529 0.0148 +B6F C21 C22 SINGLE n 1.509 0.0100 1.509 0.0100 +B6F C22 O22 DOUBLE n 1.220 0.0100 1.220 0.0100 +B6F C22 C23 SINGLE n 1.486 0.0100 1.486 0.0100 +B6F C23 C24 SINGLE y 1.391 0.0200 1.391 0.0200 +B6F C23 C27 SINGLE y 1.391 0.0200 1.391 0.0200 +B6F C24 C25 DOUBLE y 1.391 0.0200 1.391 0.0200 +B6F C25 C26 SINGLE y 1.391 0.0200 1.391 0.0200 +B6F C26 C27 DOUBLE y 1.391 0.0200 1.391 0.0200 +B6F C28 C29 SINGLE y 1.391 0.0200 1.391 0.0200 +B6F C28 C32 SINGLE y 1.391 0.0200 1.391 0.0200 +B6F C29 C30 DOUBLE y 1.391 0.0200 1.391 0.0200 +B6F C30 C31 SINGLE y 1.391 0.0200 1.391 0.0200 +B6F C31 C32 DOUBLE y 1.391 0.0200 1.391 0.0200 +B6F C1 H1 SINGLE n 1.092 0.0100 0.979 0.0175 +B6F C1 H2 SINGLE n 1.092 0.0100 0.979 0.0175 +B6F N1 H3 SINGLE n 1.013 0.0120 0.863 0.0172 +B6F C2 H4 SINGLE n 1.092 0.0100 1.000 0.0100 +B6F N2 H5 SINGLE n 1.013 0.0120 0.863 0.0172 +B6F N3 H6 SINGLE n 1.013 0.0120 0.874 0.0200 +B6F C4 H7 SINGLE n 1.092 0.0100 0.987 0.0184 +B6F C5 H8 SINGLE n 1.092 0.0100 0.987 0.0184 +B6F C6 H9 SINGLE n 1.092 0.0100 0.990 0.0100 +B6F C6 H10 SINGLE n 1.092 0.0100 0.990 0.0100 +B6F C7 H11 SINGLE n 1.092 0.0100 0.980 0.0163 +B6F C7 H12 SINGLE n 1.092 0.0100 0.980 0.0163 +B6F C8 H13 SINGLE n 1.092 0.0100 0.982 0.0163 +B6F C8 H14 SINGLE n 1.092 0.0100 0.982 0.0163 +B6F C9 H15 SINGLE n 1.092 0.0100 0.982 0.0161 +B6F C9 H16 SINGLE n 1.092 0.0100 0.982 0.0161 +B6F C10 H17 SINGLE n 1.092 0.0100 0.981 0.0172 +B6F C10 H18 SINGLE n 1.092 0.0100 0.981 0.0172 +B6F C12 H19 SINGLE n 1.092 0.0100 0.982 0.0161 +B6F C12 H20 SINGLE n 1.092 0.0100 0.982 0.0161 +B6F C13 H21 SINGLE n 1.092 0.0100 0.982 0.0163 +B6F C13 H22 SINGLE n 1.092 0.0100 0.982 0.0163 +B6F C14 H23 SINGLE n 1.092 0.0100 0.982 0.0161 +B6F C14 H24 SINGLE n 1.092 0.0100 0.982 0.0161 +B6F C15 H25 SINGLE n 1.092 0.0100 0.981 0.0172 +B6F C15 H26 SINGLE n 1.092 0.0100 0.981 0.0172 +B6F C17 H27 SINGLE n 1.092 0.0100 0.979 0.0175 +B6F C17 H28 SINGLE n 1.092 0.0100 0.979 0.0175 +B6F C18 H29 SINGLE n 1.092 0.0100 0.982 0.0161 +B6F C18 H30 SINGLE n 1.092 0.0100 0.982 0.0161 +B6F C19 H31 SINGLE n 1.092 0.0100 0.982 0.0163 +B6F C19 H32 SINGLE n 1.092 0.0100 0.982 0.0163 +B6F C20 H33 SINGLE n 1.092 0.0100 0.982 0.0161 +B6F C20 H34 SINGLE n 1.092 0.0100 0.982 0.0161 +B6F C21 H35 SINGLE n 1.092 0.0100 0.980 0.0200 +B6F C21 H36 SINGLE n 1.092 0.0100 0.980 0.0200 +B6F C28 H37 SINGLE n 1.085 0.0150 0.940 0.0200 +B6F N31 H38 SINGLE n 1.013 0.0120 0.874 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +B6F C12 C1 N31 112.594 1.78 +B6F C12 C1 H1 109.172 2.35 +B6F C12 C1 H2 109.172 2.35 +B6F N31 C1 H1 108.989 1.50 +B6F N31 C1 H2 108.989 1.50 +B6F H1 C1 H2 107.932 1.94 +B6F C3 N1 C5 113.758 1.58 +B6F C3 N1 H3 121.984 3.00 +B6F C5 N1 H3 124.258 3.00 +B6F C2 S1 C6 89.912 3.00 +B6F S1 C2 C4 104.439 3.00 +B6F S1 C2 C7 112.468 3.00 +B6F S1 C2 H4 107.905 1.50 +B6F C4 C2 C7 115.638 3.00 +B6F C4 C2 H4 108.008 1.50 +B6F C7 C2 H4 107.958 1.50 +B6F C3 N2 C4 113.758 1.58 +B6F C3 N2 H5 121.984 3.00 +B6F C4 N2 H5 124.258 3.00 +B6F N1 C3 N2 108.208 1.50 +B6F N1 C3 O3 125.896 1.55 +B6F N2 C3 O3 125.896 1.55 +B6F C16 N3 C17 124.354 3.00 +B6F C16 N3 H6 117.506 3.00 +B6F C17 N3 H6 118.140 3.00 +B6F C2 C4 N2 114.000 3.00 +B6F C2 C4 C5 108.461 1.50 +B6F C2 C4 H7 110.742 1.50 +B6F N2 C4 C5 102.833 1.50 +B6F N2 C4 H7 110.185 1.50 +B6F C5 C4 H7 110.728 1.50 +B6F N1 C5 C4 102.833 1.50 +B6F N1 C5 C6 114.000 3.00 +B6F N1 C5 H8 110.185 1.50 +B6F C4 C5 C6 108.476 3.00 +B6F C4 C5 H8 110.728 1.50 +B6F C6 C5 H8 110.608 1.50 +B6F S1 C6 C5 106.405 3.00 +B6F S1 C6 H9 110.460 1.50 +B6F S1 C6 H10 110.460 1.50 +B6F C5 C6 H9 110.391 1.50 +B6F C5 C6 H10 110.391 1.50 +B6F H9 C6 H10 108.555 1.50 +B6F C2 C7 C8 114.367 3.00 +B6F C2 C7 H11 108.636 1.50 +B6F C2 C7 H12 108.636 1.50 +B6F C8 C7 H11 108.645 1.50 +B6F C8 C7 H12 108.645 1.50 +B6F H11 C7 H12 107.591 1.50 +B6F C7 C8 C9 112.579 3.00 +B6F C7 C8 H13 109.093 1.50 +B6F C7 C8 H14 109.093 1.50 +B6F C9 C8 H13 108.661 1.50 +B6F C9 C8 H14 108.661 1.50 +B6F H13 C8 H14 107.572 1.94 +B6F C8 C9 C10 113.986 3.00 +B6F C8 C9 H15 108.606 1.80 +B6F C8 C9 H16 108.606 1.80 +B6F C10 C9 H15 108.843 1.50 +B6F C10 C9 H16 108.843 1.50 +B6F H15 C9 H16 107.566 1.82 +B6F C9 C10 C11 112.779 1.69 +B6F C9 C10 H17 108.951 1.50 +B6F C9 C10 H18 108.951 1.50 +B6F C11 C10 H17 108.933 1.50 +B6F C11 C10 H18 108.933 1.50 +B6F H17 C10 H18 107.827 1.56 +B6F C10 C11 O11 121.605 1.50 +B6F C10 C11 N31 116.724 2.00 +B6F O11 C11 N31 121.672 1.50 +B6F C1 C12 C13 113.186 3.00 +B6F C1 C12 H19 108.991 1.50 +B6F C1 C12 H20 108.991 1.50 +B6F C13 C12 H19 108.993 1.92 +B6F C13 C12 H20 108.993 1.92 +B6F H19 C12 H20 107.958 2.23 +B6F C12 C13 C14 113.864 3.00 +B6F C12 C13 H21 108.819 1.50 +B6F C12 C13 H22 108.819 1.50 +B6F C14 C13 H21 108.648 1.50 +B6F C14 C13 H22 108.648 1.50 +B6F H21 C13 H22 107.566 1.82 +B6F C13 C14 C15 113.359 1.65 +B6F C13 C14 H23 108.648 1.50 +B6F C13 C14 H24 108.648 1.50 +B6F C15 C14 H23 108.843 1.50 +B6F C15 C14 H24 108.843 1.50 +B6F H23 C14 H24 107.566 1.82 +B6F C14 C15 C16 112.779 1.69 +B6F C14 C15 H25 108.951 1.50 +B6F C14 C15 H26 108.951 1.50 +B6F C16 C15 H25 108.933 1.50 +B6F C16 C15 H26 108.933 1.50 +B6F H25 C15 H26 107.827 1.56 +B6F N3 C16 C15 116.724 2.00 +B6F N3 C16 O16 121.672 1.50 +B6F C15 C16 O16 121.605 1.50 +B6F N3 C17 C18 112.594 1.78 +B6F N3 C17 H27 108.989 1.50 +B6F N3 C17 H28 108.989 1.50 +B6F C18 C17 H27 109.172 2.35 +B6F C18 C17 H28 109.172 2.35 +B6F H27 C17 H28 107.932 1.94 +B6F C17 C18 C19 113.186 3.00 +B6F C17 C18 H29 108.991 1.50 +B6F C17 C18 H30 108.991 1.50 +B6F C19 C18 H29 108.993 1.92 +B6F C19 C18 H30 108.993 1.92 +B6F H29 C18 H30 107.958 2.23 +B6F C18 C19 C20 113.864 3.00 +B6F C18 C19 H31 108.819 1.50 +B6F C18 C19 H32 108.819 1.50 +B6F C20 C19 H31 108.648 1.50 +B6F C20 C19 H32 108.648 1.50 +B6F H31 C19 H32 107.566 1.82 +B6F C19 C20 C21 113.697 3.00 +B6F C19 C20 H33 108.648 1.50 +B6F C19 C20 H34 108.648 1.50 +B6F C21 C20 H33 108.490 1.50 +B6F C21 C20 H34 108.490 1.50 +B6F H33 C20 H34 107.566 1.82 +B6F C20 C21 C22 113.411 1.50 +B6F C20 C21 H35 108.724 1.50 +B6F C20 C21 H36 108.724 1.50 +B6F C22 C21 H35 108.902 1.50 +B6F C22 C21 H36 108.902 1.50 +B6F H35 C21 H36 107.610 1.50 +B6F C21 C22 O22 121.233 3.00 +B6F C21 C22 C23 119.014 3.00 +B6F O22 C22 C23 119.753 1.50 +B6F C22 C23 C24 126.000 3.00 +B6F C22 C23 C27 126.000 3.00 +B6F C24 C23 C27 108.000 3.00 +B6F C23 C24 C25 108.000 3.00 +B6F C24 C25 C26 108.000 3.00 +B6F C25 C26 C27 108.000 3.00 +B6F C23 C27 C26 108.000 3.00 +B6F C29 C28 C32 108.000 3.00 +B6F C29 C28 H37 126.000 3.00 +B6F C32 C28 H37 126.000 3.00 +B6F C28 C29 C30 108.000 3.00 +B6F C29 C30 C31 108.000 3.00 +B6F C30 C31 C32 108.000 3.00 +B6F C1 N31 C11 124.354 3.00 +B6F C1 N31 H38 118.140 3.00 +B6F C11 N31 H38 117.506 3.00 +B6F C28 C32 C31 108.000 3.00 +B6F C26 FE C31 108.25 2.61 +B6F C26 FE C32 123.31 5.73 +B6F C26 FE C23 68.27 0.92 +B6F C26 FE C24 68.27 0.92 +B6F C26 FE C25 40.59 0.89 +B6F C26 FE C27 40.59 0.89 +B6F C26 FE C28 158.84 7.56 +B6F C26 FE C29 158.84 7.56 +B6F C26 FE C30 123.31 5.73 +B6F C31 FE C32 40.59 0.89 +B6F C31 FE C23 158.84 7.56 +B6F C31 FE C24 158.84 7.56 +B6F C31 FE C25 123.31 5.73 +B6F C31 FE C27 123.31 5.73 +B6F C31 FE C28 68.27 0.92 +B6F C31 FE C29 68.27 0.92 +B6F C31 FE C30 40.59 0.89 +B6F C32 FE C23 158.84 7.56 +B6F C32 FE C24 123.31 5.73 +B6F C32 FE C25 108.25 2.61 +B6F C32 FE C27 158.84 7.56 +B6F C32 FE C28 40.59 0.89 +B6F C32 FE C29 68.27 0.92 +B6F C32 FE C30 68.27 0.92 +B6F C23 FE C24 40.59 0.89 +B6F C23 FE C25 68.27 0.92 +B6F C23 FE C27 40.59 0.89 +B6F C23 FE C28 123.31 5.73 +B6F C23 FE C29 108.25 2.61 +B6F C23 FE C30 123.31 5.73 +B6F C24 FE C25 40.59 0.89 +B6F C24 FE C27 68.27 0.92 +B6F C24 FE C28 108.25 2.61 +B6F C24 FE C29 123.31 5.73 +B6F C24 FE C30 158.84 7.56 +B6F C25 FE C27 68.27 0.92 +B6F C25 FE C28 123.31 5.73 +B6F C25 FE C29 158.84 7.56 +B6F C25 FE C30 158.84 7.56 +B6F C27 FE C28 158.84 7.56 +B6F C27 FE C29 123.31 5.73 +B6F C27 FE C30 108.25 2.61 +B6F C28 FE C29 40.59 0.89 +B6F C28 FE C30 68.27 0.92 +B6F C29 FE C30 40.59 0.89 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +B6F sp3_sp3_1 N31 C1 C12 C13 180.000 10.0 3 +B6F sp2_sp3_1 C11 N31 C1 C12 120.000 20.0 6 +B6F sp3_sp3_2 C2 C7 C8 C9 180.000 10.0 3 +B6F sp3_sp3_3 C7 C8 C9 C10 180.000 10.0 3 +B6F sp3_sp3_4 C11 C10 C9 C8 180.000 10.0 3 +B6F sp2_sp3_2 O11 C11 C10 C9 120.000 20.0 6 +B6F sp2_sp2_1 C10 C11 N31 C1 180.000 5.0 2 +B6F sp3_sp3_5 C1 C12 C13 C14 180.000 10.0 3 +B6F sp3_sp3_6 C12 C13 C14 C15 180.000 10.0 3 +B6F sp3_sp3_7 C13 C14 C15 C16 180.000 10.0 3 +B6F sp2_sp2_2 O3 C3 N1 C5 180.000 5.0 1 +B6F sp2_sp3_3 C3 N1 C5 C4 0.000 20.0 6 +B6F sp2_sp3_4 N3 C16 C15 C14 120.000 20.0 6 +B6F sp3_sp3_8 N3 C17 C18 C19 180.000 10.0 3 +B6F sp3_sp3_9 C17 C18 C19 C20 180.000 10.0 3 +B6F sp3_sp3_10 C18 C19 C20 C21 180.000 10.0 3 +B6F sp3_sp3_11 C19 C20 C21 C22 180.000 10.0 3 +B6F sp2_sp3_5 O22 C22 C21 C20 120.000 20.0 6 +B6F sp2_sp2_3 C21 C22 C23 C24 180.000 5.0 2 +B6F sp3_sp3_12 C5 C6 S1 C2 180.000 10.0 3 +B6F sp3_sp3_13 C7 C2 S1 C6 -60.000 10.0 3 +B6F const_0 C22 C23 C24 C25 180.000 0.0 1 +B6F const_1 C22 C23 C27 C26 180.000 0.0 1 +B6F const_2 C23 C24 C25 C26 0.000 0.0 1 +B6F const_3 C24 C25 C26 C27 0.000 0.0 1 +B6F const_4 C25 C26 C27 C23 0.000 0.0 1 +B6F const_5 C32 C28 C29 C30 0.000 0.0 1 +B6F const_6 C29 C28 C32 C31 0.000 0.0 1 +B6F const_7 C28 C29 C30 C31 0.000 0.0 1 +B6F const_8 C29 C30 C31 C32 0.000 0.0 1 +B6F const_9 C30 C31 C32 C28 0.000 0.0 1 +B6F sp3_sp3_14 S1 C2 C7 C8 180.000 10.0 3 +B6F sp3_sp3_15 C7 C2 C4 N2 -60.000 10.0 3 +B6F sp2_sp2_4 O3 C3 N2 C4 180.000 5.0 1 +B6F sp2_sp3_6 C3 N2 C4 C2 120.000 20.0 6 +B6F sp2_sp2_5 C15 C16 N3 C17 180.000 5.0 2 +B6F sp2_sp3_7 C16 N3 C17 C18 120.000 20.0 6 +B6F sp3_sp3_16 C2 C4 C5 N1 180.000 10.0 3 +B6F sp3_sp3_17 N1 C5 C6 S1 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +B6F chir_1 C2 S1 C4 C7 positive +B6F chir_2 C4 N2 C2 C5 positive +B6F chir_3 C5 N1 C6 C4 negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +B6F plan-1 C22 0.020 +B6F plan-1 C23 0.020 +B6F plan-1 C24 0.020 +B6F plan-1 C25 0.020 +B6F plan-1 C26 0.020 +B6F plan-1 C27 0.020 +B6F plan-2 C28 0.020 +B6F plan-2 C29 0.020 +B6F plan-2 C30 0.020 +B6F plan-2 C31 0.020 +B6F plan-2 C32 0.020 +B6F plan-2 H37 0.020 +B6F plan-3 C3 0.020 +B6F plan-3 C5 0.020 +B6F plan-3 H3 0.020 +B6F plan-3 N1 0.020 +B6F plan-4 C3 0.020 +B6F plan-4 C4 0.020 +B6F plan-4 H5 0.020 +B6F plan-4 N2 0.020 +B6F plan-5 C3 0.020 +B6F plan-5 N1 0.020 +B6F plan-5 N2 0.020 +B6F plan-5 O3 0.020 +B6F plan-6 C16 0.020 +B6F plan-6 C17 0.020 +B6F plan-6 H6 0.020 +B6F plan-6 N3 0.020 +B6F plan-7 C10 0.020 +B6F plan-7 C11 0.020 +B6F plan-7 N31 0.020 +B6F plan-7 O11 0.020 +B6F plan-8 C15 0.020 +B6F plan-8 C16 0.020 +B6F plan-8 N3 0.020 +B6F plan-8 O16 0.020 +B6F plan-9 C21 0.020 +B6F plan-9 C22 0.020 +B6F plan-9 C23 0.020 +B6F plan-9 O22 0.020 +B6F plan-10 C1 0.020 +B6F plan-10 C11 0.020 +B6F plan-10 H38 0.020 +B6F plan-10 N31 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +B6F ring-1 S1 NO +B6F ring-1 C2 NO +B6F ring-1 C4 NO +B6F ring-1 C5 NO +B6F ring-1 C6 NO +B6F ring-2 N1 NO +B6F ring-2 N2 NO +B6F ring-2 C3 NO +B6F ring-2 C4 NO +B6F ring-2 C5 NO +B6F ring-3 C23 YES +B6F ring-3 C24 YES +B6F ring-3 C25 YES +B6F ring-3 C26 YES +B6F ring-3 C27 YES +B6F ring-4 C28 YES +B6F ring-4 C29 YES +B6F ring-4 C30 YES +B6F ring-4 C31 YES +B6F ring-4 C32 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +B6F acedrg 311 'dictionary generator' +B6F 'acedrg_database' 12 'data source' +B6F rdkit 2019.09.1 'Chemoinformatics tool' +B6F servalcat 0.4.93 'optimization tool' +B6F metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/B70.cif b/b/B70.cif index 23f75f418..ef3991bce 100644 --- a/b/B70.cif +++ b/b/B70.cif @@ -7,61 +7,62 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -B70 B70 'tripotassium (1R)-4-biphenyl-4-yl-1-' NON-POLYMER 43 27 . +B70 B70 "tripotassium (1R)-4-biphenyl-4-yl-1-phosphonatobutane-1-sulfonate" NON-POLYMER 40 24 . data_comp_B70 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B70 KOAE K K 0.000 0.000 0.000 0.000 -B70 OAE O O2 0.000 -0.976 -0.442 -2.102 -B70 SAX S ST 0.000 -2.495 -0.529 -2.075 -B70 OAF O OS 0.000 -2.841 -1.033 -3.357 -B70 OAD O OS 0.000 -2.781 -1.269 -0.896 -B70 CAV C CH1 0.000 -3.044 1.190 -1.897 -B70 HAV H H 0.000 -2.723 1.578 -0.920 -B70 PAW P P 0.000 -2.310 2.202 -3.223 -B70 OAA O O 0.000 -2.833 1.754 -4.533 -B70 OAC O O2 0.000 -0.708 2.038 -3.201 -B70 KOAC K K 0.000 0.409 3.287 -4.862 -B70 OAB O O2 0.000 -2.693 3.749 -2.992 -B70 KOAB K K 0.000 -1.931 4.631 -0.941 -B70 CAR C CH2 0.000 -4.570 1.251 -1.994 -B70 HAR H H 0.000 -4.893 0.785 -2.927 -B70 HARA H H 0.000 -4.893 2.294 -1.977 -B70 CAP C CH2 0.000 -5.186 0.505 -0.809 -B70 HAP H H 0.000 -4.861 0.971 0.124 -B70 HAPA H H 0.000 -4.860 -0.537 -0.826 -B70 CAQ C CH2 0.000 -6.712 0.565 -0.906 -B70 HAQ H H 0.000 -7.036 0.099 -1.839 -B70 HAQA H H 0.000 -7.037 1.608 -0.890 -B70 CAS C CR6 0.000 -7.319 -0.169 0.261 -B70 CAM C CR16 0.000 -7.597 0.510 1.434 -B70 HAM H H 0.000 -7.377 1.567 1.511 -B70 CAO C CR16 0.000 -8.154 -0.158 2.505 -B70 HAO H H 0.000 -8.371 0.374 3.423 -B70 CAL C CR16 0.000 -7.592 -1.521 0.158 -B70 HAL H H 0.000 -7.368 -2.048 -0.761 -B70 CAN C CR16 0.000 -8.149 -2.199 1.223 -B70 HAN H H 0.000 -8.362 -3.258 1.141 -B70 CAU C CR6 0.000 -8.436 -1.519 2.405 -B70 CAT C CR6 0.000 -9.035 -2.243 3.553 -B70 CAJ C CR16 0.000 -9.316 -3.604 3.453 -B70 HAJ H H 0.000 -9.099 -4.136 2.535 -B70 CAK C CR16 0.000 -9.317 -1.563 4.737 -B70 HAK H H 0.000 -9.100 -0.505 4.821 -B70 CAI C CR16 0.000 -9.874 -2.241 5.803 -B70 HAI H H 0.000 -10.095 -1.715 6.723 -B70 CAG C CR16 0.000 -10.151 -3.593 5.697 -B70 HAG H H 0.000 -10.588 -4.121 6.535 -B70 CAH C CR16 0.000 -9.872 -4.271 4.525 -B70 HAH H H 0.000 -10.091 -5.329 4.448 +B70 KOAB KOAB K K 1.00 59.458 7.522 55.506 +B70 KOAC KOAC K K 1.00 59.513 7.514 52.488 +B70 KOAE KOAE K K 1.00 53.712 5.570 52.286 +B70 CAJ CAJ C CR16 0 58.102 19.286 54.377 +B70 CAH CAH C CR16 0 58.456 20.599 54.644 +B70 CAG CAG C CR16 0 58.167 21.592 53.749 +B70 CAI CAI C CR16 0 57.523 21.279 52.584 +B70 CAK CAK C CR16 0 57.164 19.969 52.308 +B70 CAT CAT C CR6 0 57.444 18.919 53.194 +B70 CAU CAU C CR6 0 57.052 17.488 52.898 +B70 CAO CAO C CR16 0 56.443 17.109 51.688 +B70 CAM CAM C CR16 0 56.084 15.798 51.421 +B70 CAN CAN C CR16 0 57.260 16.444 53.817 +B70 CAL CAL C CR16 0 56.895 15.136 53.544 +B70 CAS CAS C CR6 0 56.304 14.782 52.340 +B70 CAQ CAQ C CH2 0 55.904 13.352 52.049 +B70 CAP CAP C CH2 0 57.057 12.402 51.718 +B70 CAR CAR C CH2 0 56.715 10.943 51.425 +B70 CAV CAV C CH1 0 56.218 10.022 52.569 +B70 PAW PAW P P 0 57.382 9.893 53.965 +B70 OAB OAB O OP -1 57.121 8.582 54.689 +B70 OAC OAC O OP -1 58.799 9.944 53.413 +B70 OAA OAA O O 0 57.090 11.086 54.862 +B70 SAX SAX S S3 0 55.626 8.412 51.952 +B70 OAF OAF O O 0 54.856 8.640 50.763 +B70 OAE OAE O OS -1 54.818 7.909 53.022 +B70 OAD OAD O O 0 56.836 7.679 51.735 +B70 HAJ HAJ H H 0 58.319 18.630 55.014 +B70 HAH HAH H H 0 58.901 20.808 55.449 +B70 HAG HAG H H 0 58.409 22.485 53.935 +B70 HAI HAI H H 0 57.320 21.960 51.963 +B70 HAK HAK H H 0 56.723 19.793 51.497 +B70 HAO HAO H H 0 56.274 17.754 51.026 +B70 HAM HAM H H 0 55.680 15.590 50.594 +B70 HAN HAN H H 0 57.660 16.624 54.649 +B70 HAL HAL H H 0 57.057 14.468 54.190 +B70 HAQ HAQ H H 0 55.271 13.343 51.302 +B70 HAQA HAQA H H 0 55.425 13.000 52.828 +B70 HAP HAP H H 0 57.697 12.433 52.461 +B70 HAPA HAPA H H 0 57.525 12.769 50.936 +B70 HAR HAR H H 0 57.513 10.522 51.037 +B70 HARA HARA H H 0 56.034 10.934 50.718 +B70 HAV HAV H H 0 55.437 10.474 52.982 loop_ _chem_comp_tree.comp_id @@ -69,105 +70,151 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -B70 KOAE n/a OAE START -B70 OAE KOAE SAX . -B70 SAX OAE CAV . -B70 OAF SAX . . -B70 OAD SAX . . -B70 CAV SAX CAR . -B70 HAV CAV . . -B70 PAW CAV OAB . -B70 OAA PAW . . -B70 OAC PAW KOAC . -B70 KOAC OAC . . -B70 OAB PAW KOAB . -B70 KOAB OAB . . -B70 CAR CAV CAP . -B70 HAR CAR . . -B70 HARA CAR . . -B70 CAP CAR CAQ . -B70 HAP CAP . . -B70 HAPA CAP . . -B70 CAQ CAP CAS . -B70 HAQ CAQ . . -B70 HAQA CAQ . . -B70 CAS CAQ CAL . -B70 CAM CAS CAO . -B70 HAM CAM . . -B70 CAO CAM HAO . -B70 HAO CAO . . -B70 CAL CAS CAN . -B70 HAL CAL . . -B70 CAN CAL CAU . -B70 HAN CAN . . -B70 CAU CAN CAT . -B70 CAT CAU CAK . -B70 CAJ CAT HAJ . -B70 HAJ CAJ . . -B70 CAK CAT CAI . -B70 HAK CAK . . -B70 CAI CAK CAG . -B70 HAI CAI . . -B70 CAG CAI CAH . -B70 HAG CAG . . -B70 CAH CAG HAH . -B70 HAH CAH . END -B70 CAJ CAH . ADD -B70 CAU CAO . ADD +B70 KOAE n/a OAE START +B70 OAE KOAE SAX . +B70 SAX OAE CAV . +B70 OAF SAX . . +B70 OAD SAX . . +B70 CAV SAX CAR . +B70 HAV CAV . . +B70 PAW CAV OAB . +B70 OAA PAW . . +B70 OAC PAW KOAC . +B70 KOAC OAC . . +B70 OAB PAW KOAB . +B70 KOAB OAB . . +B70 CAR CAV CAP . +B70 HAR CAR . . +B70 HARA CAR . . +B70 CAP CAR CAQ . +B70 HAP CAP . . +B70 HAPA CAP . . +B70 CAQ CAP CAS . +B70 HAQ CAQ . . +B70 HAQA CAQ . . +B70 CAS CAQ CAL . +B70 CAM CAS CAO . +B70 HAM CAM . . +B70 CAO CAM HAO . +B70 HAO CAO . . +B70 CAL CAS CAN . +B70 HAL CAL . . +B70 CAN CAL CAU . +B70 HAN CAN . . +B70 CAU CAN CAT . +B70 CAT CAU CAK . +B70 CAJ CAT HAJ . +B70 HAJ CAJ . . +B70 CAK CAT CAI . +B70 HAK CAK . . +B70 CAI CAK CAG . +B70 HAI CAI . . +B70 CAG CAI CAH . +B70 HAG CAG . . +B70 CAH CAG HAH . +B70 HAH CAH . END +B70 CAJ CAH . ADD +B70 CAU CAO . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +B70 CAJ C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +B70 CAH C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +B70 CAG C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +B70 CAI C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +B70 CAK C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +B70 CAT C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +B70 CAU C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +B70 CAO C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +B70 CAM C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +B70 CAN C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +B70 CAL C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +B70 CAS C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +B70 CAQ C(C[6a]C[6a]2)(CCHH)(H)2 +B70 CAP C(CC[6a]HH)(CCHH)(H)2 +B70 CAR C(CCHH)(CHPS)(H)2 +B70 CAV C(CCHH)(PO3)(SO3)(H) +B70 PAW P(CCHS)(O)3 +B70 OAB O(PCOO) +B70 OAC O(PCOO) +B70 OAA O(PCOO) +B70 SAX S(CCHP)(O)3 +B70 OAF O(SCOO) +B70 OAE O(SCOO) +B70 OAD O(SCOO) +B70 HAJ H(C[6a]C[6a]2) +B70 HAH H(C[6a]C[6a]2) +B70 HAG H(C[6a]C[6a]2) +B70 HAI H(C[6a]C[6a]2) +B70 HAK H(C[6a]C[6a]2) +B70 HAO H(C[6a]C[6a]2) +B70 HAM H(C[6a]C[6a]2) +B70 HAN H(C[6a]C[6a]2) +B70 HAL H(C[6a]C[6a]2) +B70 HAQ H(CC[6a]CH) +B70 HAQA H(CC[6a]CH) +B70 HAP H(CCCH) +B70 HAPA H(CCCH) +B70 HAR H(CCCH) +B70 HARA H(CCCH) +B70 HAV H(CCPS) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B70 CAJ CAH double 1.390 0.020 1.390 0.020 -B70 CAJ CAT single 1.390 0.020 1.390 0.020 -B70 CAH CAG single 1.390 0.020 1.390 0.020 -B70 CAG CAI double 1.390 0.020 1.390 0.020 -B70 CAI CAK single 1.390 0.020 1.390 0.020 -B70 CAK CAT double 1.390 0.020 1.390 0.020 -B70 CAT CAU single 1.487 0.020 1.487 0.020 -B70 CAU CAO double 1.390 0.020 1.390 0.020 -B70 CAU CAN single 1.390 0.020 1.390 0.020 -B70 CAO CAM single 1.390 0.020 1.390 0.020 -B70 CAM CAS double 1.390 0.020 1.390 0.020 -B70 CAN CAL double 1.390 0.020 1.390 0.020 -B70 CAL CAS single 1.390 0.020 1.390 0.020 -B70 CAS CAQ single 1.511 0.020 1.511 0.020 -B70 CAQ CAP single 1.524 0.020 1.524 0.020 -B70 CAP CAR single 1.524 0.020 1.524 0.020 -B70 CAR CAV single 1.524 0.020 1.524 0.020 -B70 CAV SAX single 1.665 0.020 1.665 0.020 -B70 OAF SAX double 1.436 0.020 1.436 0.020 -B70 SAX OAE single 1.535 0.020 1.535 0.020 -B70 OAD SAX double 1.436 0.020 1.436 0.020 -B70 PAW CAV single 1.815 0.020 1.815 0.020 -B70 OAA PAW double 1.480 0.020 1.480 0.020 -B70 OAB PAW single 1.610 0.020 1.610 0.020 -B70 OAC PAW single 1.610 0.020 1.610 0.020 -B70 HAJ CAJ single 1.082 0.013 0.975 0.010 -B70 HAH CAH single 1.082 0.013 0.975 0.010 -B70 HAG CAG single 1.082 0.013 0.975 0.010 -B70 HAI CAI single 1.082 0.013 0.975 0.010 -B70 HAK CAK single 1.082 0.013 0.975 0.010 -B70 HAO CAO single 1.082 0.013 0.975 0.010 -B70 HAM CAM single 1.082 0.013 0.975 0.010 -B70 HAN CAN single 1.082 0.013 0.975 0.010 -B70 HAL CAL single 1.082 0.013 0.975 0.010 -B70 HAQ CAQ single 1.089 0.010 0.989 0.005 -B70 HAQA CAQ single 1.089 0.010 0.989 0.005 -B70 HAP CAP single 1.089 0.010 0.989 0.005 -B70 HAPA CAP single 1.089 0.010 0.989 0.005 -B70 HAR CAR single 1.089 0.010 0.989 0.005 -B70 HARA CAR single 1.089 0.010 0.989 0.005 -B70 HAV CAV single 1.089 0.010 0.989 0.005 -B70 KOAB OAB single 2.700 0.020 2.700 0.020 -B70 KOAC OAC single 2.700 0.020 2.700 0.020 -B70 OAE KOAE single 2.700 0.020 2.700 0.020 +B70 OAB KOAB SINGLE n 2.69 0.2 2.69 0.2 +B70 OAC KOAC SINGLE n 2.69 0.2 2.69 0.2 +B70 OAE KOAE SINGLE n 2.69 0.2 2.69 0.2 +B70 CAJ CAH DOUBLE y 1.386 0.0100 1.386 0.0100 +B70 CAJ CAT SINGLE y 1.392 0.0101 1.392 0.0101 +B70 CAH CAG SINGLE y 1.376 0.0151 1.376 0.0151 +B70 CAG CAI DOUBLE y 1.376 0.0151 1.376 0.0151 +B70 CAI CAK SINGLE y 1.386 0.0100 1.386 0.0100 +B70 CAK CAT DOUBLE y 1.392 0.0101 1.392 0.0101 +B70 CAT CAU SINGLE n 1.486 0.0108 1.486 0.0108 +B70 CAU CAO DOUBLE y 1.393 0.0121 1.393 0.0121 +B70 CAU CAN SINGLE y 1.393 0.0121 1.393 0.0121 +B70 CAO CAM SINGLE y 1.385 0.0100 1.385 0.0100 +B70 CAM CAS DOUBLE y 1.390 0.0116 1.390 0.0116 +B70 CAN CAL DOUBLE y 1.385 0.0100 1.385 0.0100 +B70 CAL CAS SINGLE y 1.390 0.0116 1.390 0.0116 +B70 CAS CAQ SINGLE n 1.510 0.0105 1.510 0.0105 +B70 CAQ CAP SINGLE n 1.527 0.0100 1.527 0.0100 +B70 CAP CAR SINGLE n 1.522 0.0100 1.522 0.0100 +B70 CAR CAV SINGLE n 1.533 0.0159 1.533 0.0159 +B70 CAV SAX SINGLE n 1.807 0.0200 1.807 0.0200 +B70 SAX OAF DOUBLE n 1.433 0.0193 1.433 0.0193 +B70 SAX OAE SINGLE n 1.433 0.0193 1.433 0.0193 +B70 SAX OAD DOUBLE n 1.433 0.0193 1.433 0.0193 +B70 CAV PAW SINGLE n 1.805 0.0200 1.805 0.0200 +B70 PAW OAA DOUBLE n 1.523 0.0140 1.523 0.0140 +B70 PAW OAB SINGLE n 1.523 0.0140 1.523 0.0140 +B70 PAW OAC SINGLE n 1.523 0.0140 1.523 0.0140 +B70 CAJ HAJ SINGLE n 1.085 0.0150 0.945 0.0176 +B70 CAH HAH SINGLE n 1.085 0.0150 0.943 0.0175 +B70 CAG HAG SINGLE n 1.085 0.0150 0.944 0.0170 +B70 CAI HAI SINGLE n 1.085 0.0150 0.943 0.0175 +B70 CAK HAK SINGLE n 1.085 0.0150 0.945 0.0176 +B70 CAO HAO SINGLE n 1.085 0.0150 0.944 0.0150 +B70 CAM HAM SINGLE n 1.085 0.0150 0.944 0.0143 +B70 CAN HAN SINGLE n 1.085 0.0150 0.944 0.0150 +B70 CAL HAL SINGLE n 1.085 0.0150 0.944 0.0143 +B70 CAQ HAQ SINGLE n 1.092 0.0100 0.979 0.0139 +B70 CAQ HAQA SINGLE n 1.092 0.0100 0.979 0.0139 +B70 CAP HAP SINGLE n 1.092 0.0100 0.982 0.0161 +B70 CAP HAPA SINGLE n 1.092 0.0100 0.982 0.0161 +B70 CAR HAR SINGLE n 1.092 0.0100 0.982 0.0111 +B70 CAR HARA SINGLE n 1.092 0.0100 0.982 0.0111 +B70 CAV HAV SINGLE n 1.092 0.0100 0.992 0.0178 loop_ _chem_comp_angle.comp_id @@ -176,81 +223,81 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -B70 KOAE OAE SAX 120.000 3.000 -B70 OAE SAX OAF 109.500 3.000 -B70 OAE SAX OAD 109.500 3.000 -B70 OAE SAX CAV 109.500 3.000 -B70 OAF SAX OAD 109.500 3.000 -B70 OAF SAX CAV 109.500 3.000 -B70 OAD SAX CAV 109.500 3.000 -B70 SAX CAV HAV 109.500 3.000 -B70 SAX CAV PAW 109.500 3.000 -B70 SAX CAV CAR 109.500 3.000 -B70 HAV CAV PAW 109.500 3.000 -B70 HAV CAV CAR 108.340 3.000 -B70 PAW CAV CAR 109.500 3.000 -B70 CAV PAW OAA 109.500 3.000 -B70 CAV PAW OAC 109.500 3.000 -B70 CAV PAW OAB 109.500 3.000 -B70 OAA PAW OAC 109.500 3.000 -B70 OAA PAW OAB 109.500 3.000 -B70 OAC PAW OAB 102.600 3.000 -B70 PAW OAC KOAC 120.000 3.000 -B70 PAW OAB KOAB 120.000 3.000 -B70 CAV CAR HAR 109.470 3.000 -B70 CAV CAR HARA 109.470 3.000 -B70 CAV CAR CAP 111.000 3.000 -B70 HAR CAR HARA 107.900 3.000 -B70 HAR CAR CAP 109.470 3.000 -B70 HARA CAR CAP 109.470 3.000 -B70 CAR CAP HAP 109.470 3.000 -B70 CAR CAP HAPA 109.470 3.000 -B70 CAR CAP CAQ 111.000 3.000 -B70 HAP CAP HAPA 107.900 3.000 -B70 HAP CAP CAQ 109.470 3.000 -B70 HAPA CAP CAQ 109.470 3.000 -B70 CAP CAQ HAQ 109.470 3.000 -B70 CAP CAQ HAQA 109.470 3.000 -B70 CAP CAQ CAS 109.470 3.000 -B70 HAQ CAQ HAQA 107.900 3.000 -B70 HAQ CAQ CAS 109.470 3.000 -B70 HAQA CAQ CAS 109.470 3.000 -B70 CAQ CAS CAM 120.000 3.000 -B70 CAQ CAS CAL 120.000 3.000 -B70 CAM CAS CAL 120.000 3.000 -B70 CAS CAM HAM 120.000 3.000 -B70 CAS CAM CAO 120.000 3.000 -B70 HAM CAM CAO 120.000 3.000 -B70 CAM CAO HAO 120.000 3.000 -B70 CAM CAO CAU 120.000 3.000 -B70 HAO CAO CAU 120.000 3.000 -B70 CAS CAL HAL 120.000 3.000 -B70 CAS CAL CAN 120.000 3.000 -B70 HAL CAL CAN 120.000 3.000 -B70 CAL CAN HAN 120.000 3.000 -B70 CAL CAN CAU 120.000 3.000 -B70 HAN CAN CAU 120.000 3.000 -B70 CAN CAU CAT 120.000 3.000 -B70 CAN CAU CAO 120.000 3.000 -B70 CAT CAU CAO 120.000 3.000 -B70 CAU CAT CAJ 120.000 3.000 -B70 CAU CAT CAK 120.000 3.000 -B70 CAJ CAT CAK 120.000 3.000 -B70 CAT CAJ HAJ 120.000 3.000 -B70 CAT CAJ CAH 120.000 3.000 -B70 HAJ CAJ CAH 120.000 3.000 -B70 CAT CAK HAK 120.000 3.000 -B70 CAT CAK CAI 120.000 3.000 -B70 HAK CAK CAI 120.000 3.000 -B70 CAK CAI HAI 120.000 3.000 -B70 CAK CAI CAG 120.000 3.000 -B70 HAI CAI CAG 120.000 3.000 -B70 CAI CAG HAG 120.000 3.000 -B70 CAI CAG CAH 120.000 3.000 -B70 HAG CAG CAH 120.000 3.000 -B70 CAG CAH HAH 120.000 3.000 -B70 CAG CAH CAJ 120.000 3.000 -B70 HAH CAH CAJ 120.000 3.000 +B70 KOAB OAB PAW 109.47 5.0 +B70 KOAC OAC PAW 109.47 5.0 +B70 KOAE OAE SAX 109.47 5.0 +B70 CAH CAJ CAT 120.853 1.50 +B70 CAH CAJ HAJ 119.647 1.50 +B70 CAT CAJ HAJ 119.500 1.50 +B70 CAJ CAH CAG 120.265 1.50 +B70 CAJ CAH HAH 119.807 1.50 +B70 CAG CAH HAH 119.929 1.50 +B70 CAH CAG CAI 119.917 1.50 +B70 CAH CAG HAG 120.041 1.50 +B70 CAI CAG HAG 120.041 1.50 +B70 CAG CAI CAK 120.265 1.50 +B70 CAG CAI HAI 119.929 1.50 +B70 CAK CAI HAI 119.807 1.50 +B70 CAI CAK CAT 120.853 1.50 +B70 CAI CAK HAK 119.647 1.50 +B70 CAT CAK HAK 119.500 1.50 +B70 CAJ CAT CAK 117.847 1.50 +B70 CAJ CAT CAU 121.076 1.50 +B70 CAK CAT CAU 121.076 1.50 +B70 CAT CAU CAO 121.177 1.50 +B70 CAT CAU CAN 121.177 1.50 +B70 CAO CAU CAN 117.647 1.50 +B70 CAU CAO CAM 121.056 1.50 +B70 CAU CAO HAO 119.484 1.50 +B70 CAM CAO HAO 119.461 1.50 +B70 CAO CAM CAS 121.222 1.50 +B70 CAO CAM HAM 119.430 1.50 +B70 CAS CAM HAM 119.348 1.50 +B70 CAU CAN CAL 121.056 1.50 +B70 CAU CAN HAN 119.484 1.50 +B70 CAL CAN HAN 119.461 1.50 +B70 CAN CAL CAS 121.222 1.50 +B70 CAN CAL HAL 119.430 1.50 +B70 CAS CAL HAL 119.348 1.50 +B70 CAM CAS CAL 117.798 1.50 +B70 CAM CAS CAQ 121.101 1.50 +B70 CAL CAS CAQ 121.101 1.50 +B70 CAS CAQ CAP 114.376 3.00 +B70 CAS CAQ HAQ 108.886 1.50 +B70 CAS CAQ HAQA 108.886 1.50 +B70 CAP CAQ HAQ 108.648 1.50 +B70 CAP CAQ HAQA 108.648 1.50 +B70 HAQ CAQ HAQA 107.667 2.49 +B70 CAQ CAP CAR 113.794 3.00 +B70 CAQ CAP HAP 108.746 2.13 +B70 CAQ CAP HAPA 108.746 2.13 +B70 CAR CAP HAP 108.791 1.50 +B70 CAR CAP HAPA 108.791 1.50 +B70 HAP CAP HAPA 107.589 2.31 +B70 CAP CAR CAV 115.274 3.00 +B70 CAP CAR HAR 108.791 1.50 +B70 CAP CAR HARA 108.791 1.50 +B70 CAV CAR HAR 108.407 1.50 +B70 CAV CAR HARA 108.407 1.50 +B70 HAR CAR HARA 107.693 2.03 +B70 CAR CAV SAX 110.778 3.00 +B70 CAR CAV PAW 111.429 3.00 +B70 CAR CAV HAV 107.559 2.60 +B70 SAX CAV PAW 114.849 2.16 +B70 SAX CAV HAV 108.872 3.00 +B70 PAW CAV HAV 104.242 3.00 +B70 CAV PAW OAA 110.433 3.00 +B70 CAV PAW OAB 110.433 3.00 +B70 CAV PAW OAC 110.433 3.00 +B70 OAA PAW OAB 112.343 1.70 +B70 OAA PAW OAC 112.343 1.70 +B70 OAB PAW OAC 112.343 1.70 +B70 CAV SAX OAF 104.499 3.00 +B70 CAV SAX OAE 104.499 3.00 +B70 CAV SAX OAD 104.499 3.00 +B70 OAF SAX OAE 114.703 3.00 +B70 OAF SAX OAD 114.703 3.00 +B70 OAE SAX OAD 114.703 3.00 loop_ _chem_comp_tor.comp_id @@ -262,28 +309,25 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -B70 var_1 KOAE OAE SAX CAV 74.179 20.000 1 -B70 var_2 OAE SAX CAV CAR 174.510 20.000 1 -B70 var_3 SAX CAV PAW OAB -175.127 20.000 1 -B70 var_4 CAV PAW OAC KOAC 179.973 20.000 1 -B70 var_5 CAV PAW OAB KOAB 60.037 20.000 1 -B70 var_6 SAX CAV CAR CAP 64.990 20.000 3 -B70 var_7 CAV CAR CAP CAQ -179.973 20.000 3 -B70 var_8 CAR CAP CAQ CAS -179.989 20.000 3 -B70 var_9 CAP CAQ CAS CAL -89.795 20.000 2 -B70 CONST_1 CAQ CAS CAM CAO 180.000 0.000 0 -B70 CONST_2 CAS CAM CAO CAU 0.000 0.000 0 -B70 CONST_3 CAQ CAS CAL CAN 180.000 0.000 0 -B70 CONST_4 CAS CAL CAN CAU 0.000 0.000 0 -B70 CONST_5 CAL CAN CAU CAT 180.000 0.000 0 -B70 CONST_6 CAN CAU CAO CAM 0.000 0.000 0 -B70 CONST_7 CAN CAU CAT CAK 180.000 0.000 0 -B70 CONST_8 CAU CAT CAJ CAH 180.000 0.000 0 -B70 CONST_9 CAT CAJ CAH CAG 0.000 0.000 0 -B70 CONST_10 CAU CAT CAK CAI 180.000 0.000 0 -B70 CONST_11 CAT CAK CAI CAG 0.000 0.000 0 -B70 CONST_12 CAK CAI CAG CAH 0.000 0.000 0 -B70 CONST_13 CAI CAG CAH CAJ 0.000 0.000 0 +B70 const_0 CAG CAH CAJ CAT 0.000 0.0 1 +B70 const_1 CAH CAJ CAT CAK 0.000 0.0 1 +B70 const_2 CAN CAL CAS CAQ 180.000 0.0 1 +B70 sp2_sp3_1 CAM CAS CAQ CAP -90.000 20.0 6 +B70 sp3_sp3_1 CAR CAP CAQ CAS 180.000 10.0 3 +B70 sp3_sp3_2 CAQ CAP CAR CAV 180.000 10.0 3 +B70 sp3_sp3_3 CAP CAR CAV SAX 180.000 10.0 3 +B70 sp3_sp3_4 CAR CAV PAW OAA 60.000 10.0 3 +B70 sp3_sp3_5 CAR CAV SAX OAF 180.000 10.0 3 +B70 const_3 CAI CAG CAH CAJ 0.000 0.0 1 +B70 const_4 CAH CAG CAI CAK 0.000 0.0 1 +B70 const_5 CAG CAI CAK CAT 0.000 0.0 1 +B70 const_6 CAI CAK CAT CAJ 0.000 0.0 1 +B70 sp2_sp2_1 CAJ CAT CAU CAO 180.000 5.0 2 +B70 const_7 CAM CAO CAU CAT 180.000 0.0 1 +B70 const_8 CAL CAN CAU CAT 180.000 0.0 1 +B70 const_9 CAS CAM CAO CAU 0.000 0.0 1 +B70 const_10 CAO CAM CAS CAQ 180.000 0.0 1 +B70 const_11 CAS CAL CAN CAU 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -293,35 +337,65 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -B70 chir_01 CAV CAR PAW SAX positiv -B70 chir_02 SAX CAV OAF OAE negativ +B70 chir_1 CAV SAX PAW CAR negative +B70 chir_2 PAW OAB OAC OAA both +B70 chir_3 SAX OAF OAD OAE both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -B70 plan-1 CAJ 0.020 -B70 plan-1 CAH 0.020 -B70 plan-1 CAT 0.020 -B70 plan-1 HAJ 0.020 B70 plan-1 CAG 0.020 +B70 plan-1 CAH 0.020 B70 plan-1 CAI 0.020 +B70 plan-1 CAJ 0.020 B70 plan-1 CAK 0.020 -B70 plan-1 HAH 0.020 +B70 plan-1 CAT 0.020 +B70 plan-1 CAU 0.020 B70 plan-1 HAG 0.020 +B70 plan-1 HAH 0.020 B70 plan-1 HAI 0.020 +B70 plan-1 HAJ 0.020 B70 plan-1 HAK 0.020 -B70 plan-1 CAU 0.020 -B70 plan-2 CAU 0.020 -B70 plan-2 CAT 0.020 -B70 plan-2 CAO 0.020 -B70 plan-2 CAN 0.020 -B70 plan-2 CAM 0.020 B70 plan-2 CAL 0.020 +B70 plan-2 CAM 0.020 +B70 plan-2 CAN 0.020 +B70 plan-2 CAO 0.020 +B70 plan-2 CAQ 0.020 B70 plan-2 CAS 0.020 -B70 plan-2 HAO 0.020 +B70 plan-2 CAT 0.020 +B70 plan-2 CAU 0.020 +B70 plan-2 HAL 0.020 B70 plan-2 HAM 0.020 B70 plan-2 HAN 0.020 -B70 plan-2 HAL 0.020 -B70 plan-2 CAQ 0.020 +B70 plan-2 HAO 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +B70 ring-1 CAJ YES +B70 ring-1 CAH YES +B70 ring-1 CAG YES +B70 ring-1 CAI YES +B70 ring-1 CAK YES +B70 ring-1 CAT YES +B70 ring-2 CAU YES +B70 ring-2 CAO YES +B70 ring-2 CAM YES +B70 ring-2 CAN YES +B70 ring-2 CAL YES +B70 ring-2 CAS YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +B70 acedrg 311 'dictionary generator' +B70 'acedrg_database' 12 'data source' +B70 rdkit 2019.09.1 'Chemoinformatics tool' +B70 servalcat 0.4.93 'optimization tool' +B70 metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/B9F.cif b/b/B9F.cif new file mode 100644 index 000000000..3d9fac9be --- /dev/null +++ b/b/B9F.cif @@ -0,0 +1,477 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +B9F B9F . NON-POLYMER 51 25 . + +data_comp_B9F +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +B9F FE1 FE1 FE FE 2.00 -16.118 43.201 15.526 +B9F O12 O12 O OH1 0 -13.904 44.778 17.471 +B9F C11 C11 C CH1 0 -15.138 45.517 17.488 +B9F C17 C17 C CR5 -1 -15.986 45.075 16.321 +B9F C16 C16 C CR15 0 -17.290 44.602 16.424 +B9F C15 C15 C CR15 0 -17.768 44.319 15.116 +B9F C14 C14 C CR15 0 -16.733 44.628 14.213 +B9F C18 C18 C CR15 0 -15.630 45.097 14.976 +B9F C10 C10 C CH2 0 -14.924 47.035 17.502 +B9F C9 C9 C CH2 0 -13.738 47.617 16.700 +B9F C8 C8 C CH2 0 -12.460 47.929 17.481 +B9F C7 C7 C CH2 0 -11.340 48.614 16.682 +B9F C2 C2 C CH1 0 -10.059 47.814 16.373 +B9F C4 C4 C CH1 0 -9.304 48.082 15.017 +B9F N2 N2 N NH1 0 -9.247 49.462 14.580 +B9F C3 C3 C CR5 0 -8.002 49.970 14.556 +B9F O3 O3 O O 0 -7.694 51.130 14.245 +B9F S1 S1 S S2 0 -8.789 48.091 17.647 +B9F C6 C6 C CH2 0 -7.570 47.259 16.644 +B9F C5 C5 C CH1 0 -7.802 47.739 15.212 +B9F N1 N1 N NH1 0 -7.148 48.995 14.917 +B9F C19 C19 C CR15 0 -16.206 41.483 16.621 +B9F C20 C20 C CR15 0 -14.874 41.945 16.546 +B9F C21 C21 C CR15 -1 -14.506 42.001 15.183 +B9F C22 C22 C CR15 0 -15.610 41.569 14.416 +B9F C23 C23 C CR15 0 -16.661 41.249 15.305 +B9F H1 H1 H H 0 -13.501 44.862 18.220 +B9F H2 H2 H H 0 -15.618 45.287 18.329 +B9F H3 H3 H H 0 -17.769 44.498 17.229 +B9F H4 H4 H H 0 -18.616 43.976 14.896 +B9F H5 H5 H H 0 -16.761 44.530 13.277 +B9F H6 H6 H H 0 -14.798 45.385 14.638 +B9F H7 H7 H H 0 -14.834 47.319 18.437 +B9F H8 H8 H H 0 -15.744 47.462 17.173 +B9F H9 H9 H H 0 -14.041 48.447 16.270 +B9F H10 H10 H H 0 -13.506 46.992 15.977 +B9F H11 H11 H H 0 -12.122 47.090 17.866 +B9F H12 H12 H H 0 -12.698 48.508 18.238 +B9F H13 H13 H H 0 -11.077 49.418 17.177 +B9F H14 H14 H H 0 -11.717 48.923 15.830 +B9F H15 H15 H H 0 -10.295 46.842 16.392 +B9F H16 H16 H H 0 -9.689 47.525 14.299 +B9F H17 H17 H H 0 -9.931 49.929 14.339 +B9F H18 H18 H H 0 -7.682 46.277 16.704 +B9F H19 H19 H H 0 -6.655 47.492 16.944 +B9F H20 H20 H H 0 -7.517 47.049 14.566 +B9F H21 H21 H H 0 -6.296 49.124 14.963 +B9F H22 H22 H H 0 -16.702 41.350 17.410 +B9F H23 H23 H H 0 -14.327 42.172 17.277 +B9F H24 H24 H H 0 -13.670 42.274 14.846 +B9F H25 H25 H H 0 -15.641 41.508 13.478 +B9F H26 H26 H H 0 -17.515 40.938 15.062 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +B9F O12 O(CC[5a]CH)(H) +B9F C11 C(C[5a]C[5a]2)(CCHH)(OH)(H) +B9F C17 C[5a](C[5a]C[5a]H)2(CCHO){2|H<1>} +B9F C16 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +B9F C15 C[5a](C[5a]C[5a]H)2(H){1|C<4>,1|H<1>} +B9F C14 C[5a](C[5a]C[5a]H)2(H){1|C<4>,1|H<1>} +B9F C18 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +B9F C10 C(CC[5a]HO)(CCHH)(H)2 +B9F C9 C(CCHH)2(H)2 +B9F C8 C(CC[5]HH)(CCHH)(H)2 +B9F C7 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +B9F C2 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +B9F C4 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +B9F N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +B9F C3 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +B9F O3 O(C[5]N[5]2) +B9F S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +B9F C6 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +B9F C5 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +B9F N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +B9F C19 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +B9F C20 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +B9F C21 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +B9F C22 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +B9F C23 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +B9F H1 H(OC) +B9F H2 H(CC[5a]CO) +B9F H3 H(C[5a]C[5a]2) +B9F H4 H(C[5a]C[5a]2) +B9F H5 H(C[5a]C[5a]2) +B9F H6 H(C[5a]C[5a]2) +B9F H7 H(CCCH) +B9F H8 H(CCCH) +B9F H9 H(CCCH) +B9F H10 H(CCCH) +B9F H11 H(CCCH) +B9F H12 H(CCCH) +B9F H13 H(CC[5]CH) +B9F H14 H(CC[5]CH) +B9F H15 H(C[5]C[5,5]S[5]C) +B9F H16 H(C[5,5]C[5,5]C[5]N[5]) +B9F H17 H(N[5]C[5,5]C[5]) +B9F H18 H(C[5]C[5,5]S[5]H) +B9F H19 H(C[5]C[5,5]S[5]H) +B9F H20 H(C[5,5]C[5,5]C[5]N[5]) +B9F H21 H(N[5]C[5,5]C[5]) +B9F H22 H(C[5a]C[5a]2) +B9F H23 H(C[5a]C[5a]2) +B9F H24 H(C[5a]C[5a]2) +B9F H25 H(C[5a]C[5a]2) +B9F H26 H(C[5a]C[5a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +B9F C17 FE1 SINGLE n 2.04 0.02 2.04 0.02 +B9F C16 FE1 SINGLE n 2.04 0.02 2.04 0.02 +B9F C15 FE1 SINGLE n 2.04 0.02 2.04 0.02 +B9F C14 FE1 SINGLE n 2.04 0.02 2.04 0.02 +B9F C18 FE1 SINGLE n 2.04 0.02 2.04 0.02 +B9F C19 FE1 SINGLE n 2.04 0.02 2.04 0.02 +B9F C20 FE1 SINGLE n 2.04 0.02 2.04 0.02 +B9F C21 FE1 SINGLE n 2.04 0.02 2.04 0.02 +B9F C22 FE1 SINGLE n 2.04 0.02 2.04 0.02 +B9F C23 FE1 SINGLE n 2.04 0.02 2.04 0.02 +B9F O12 C11 SINGLE n 1.435 0.0123 1.435 0.0123 +B9F C11 C17 SINGLE n 1.504 0.0100 1.504 0.0100 +B9F C11 C10 SINGLE n 1.526 0.0100 1.526 0.0100 +B9F C17 C16 SINGLE y 1.372 0.0165 1.372 0.0165 +B9F C17 C18 SINGLE y 1.372 0.0165 1.372 0.0165 +B9F C16 C15 DOUBLE y 1.423 0.0200 1.423 0.0200 +B9F C15 C14 SINGLE y 1.411 0.0182 1.411 0.0182 +B9F C14 C18 DOUBLE y 1.423 0.0200 1.423 0.0200 +B9F C10 C9 SINGLE n 1.523 0.0189 1.523 0.0189 +B9F C9 C8 SINGLE n 1.523 0.0122 1.523 0.0122 +B9F C8 C7 SINGLE n 1.530 0.0100 1.530 0.0100 +B9F C7 C2 SINGLE n 1.519 0.0178 1.519 0.0178 +B9F C2 C4 SINGLE n 1.556 0.0200 1.556 0.0200 +B9F C2 S1 SINGLE n 1.818 0.0148 1.818 0.0148 +B9F C4 N2 SINGLE n 1.446 0.0100 1.446 0.0100 +B9F C4 C5 SINGLE n 1.547 0.0194 1.547 0.0194 +B9F N2 C3 SINGLE n 1.346 0.0100 1.346 0.0100 +B9F C3 O3 DOUBLE n 1.240 0.0100 1.240 0.0100 +B9F C3 N1 SINGLE n 1.346 0.0100 1.346 0.0100 +B9F S1 C6 SINGLE n 1.787 0.0200 1.787 0.0200 +B9F C6 C5 SINGLE n 1.529 0.0100 1.529 0.0100 +B9F C5 N1 SINGLE n 1.447 0.0100 1.447 0.0100 +B9F C19 C20 DOUBLE y 1.411 0.0182 1.411 0.0182 +B9F C19 C23 SINGLE y 1.411 0.0182 1.411 0.0182 +B9F C20 C21 SINGLE y 1.411 0.0182 1.411 0.0182 +B9F C21 C22 SINGLE y 1.411 0.0182 1.411 0.0182 +B9F C22 C23 DOUBLE y 1.411 0.0182 1.411 0.0182 +B9F O12 H1 SINGLE n 0.972 0.0180 0.853 0.0200 +B9F C11 H2 SINGLE n 1.092 0.0100 0.995 0.0100 +B9F C16 H3 SINGLE n 1.085 0.0150 0.943 0.0157 +B9F C15 H4 SINGLE n 1.085 0.0150 0.941 0.0156 +B9F C14 H5 SINGLE n 1.085 0.0150 0.941 0.0156 +B9F C18 H6 SINGLE n 1.085 0.0150 0.943 0.0157 +B9F C10 H7 SINGLE n 1.092 0.0100 0.981 0.0141 +B9F C10 H8 SINGLE n 1.092 0.0100 0.981 0.0141 +B9F C9 H9 SINGLE n 1.092 0.0100 0.982 0.0163 +B9F C9 H10 SINGLE n 1.092 0.0100 0.982 0.0163 +B9F C8 H11 SINGLE n 1.092 0.0100 0.982 0.0163 +B9F C8 H12 SINGLE n 1.092 0.0100 0.982 0.0163 +B9F C7 H13 SINGLE n 1.092 0.0100 0.980 0.0163 +B9F C7 H14 SINGLE n 1.092 0.0100 0.980 0.0163 +B9F C2 H15 SINGLE n 1.092 0.0100 1.000 0.0100 +B9F C4 H16 SINGLE n 1.092 0.0100 0.987 0.0184 +B9F N2 H17 SINGLE n 1.013 0.0120 0.863 0.0172 +B9F C6 H18 SINGLE n 1.092 0.0100 0.990 0.0100 +B9F C6 H19 SINGLE n 1.092 0.0100 0.990 0.0100 +B9F C5 H20 SINGLE n 1.092 0.0100 0.987 0.0184 +B9F N1 H21 SINGLE n 1.013 0.0120 0.863 0.0172 +B9F C19 H22 SINGLE n 1.085 0.0150 0.941 0.0156 +B9F C20 H23 SINGLE n 1.085 0.0150 0.941 0.0156 +B9F C21 H24 SINGLE n 1.085 0.0150 0.941 0.0156 +B9F C22 H25 SINGLE n 1.085 0.0150 0.941 0.0156 +B9F C23 H26 SINGLE n 1.085 0.0150 0.941 0.0156 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +B9F C11 O12 H1 108.896 3.00 +B9F O12 C11 C17 108.273 2.37 +B9F O12 C11 C10 110.778 3.00 +B9F O12 C11 H2 108.156 1.50 +B9F C17 C11 C10 111.578 1.85 +B9F C17 C11 H2 108.777 1.50 +B9F C10 C11 H2 107.263 1.50 +B9F C11 C17 C16 126.210 2.91 +B9F C11 C17 C18 126.210 2.91 +B9F C16 C17 C18 107.579 1.50 +B9F C17 C16 C15 108.227 1.50 +B9F C17 C16 H3 125.345 2.86 +B9F C15 C16 H3 126.428 2.30 +B9F C16 C15 C14 107.983 1.50 +B9F C16 C15 H4 126.008 2.30 +B9F C14 C15 H4 126.008 2.30 +B9F C15 C14 C18 107.983 1.50 +B9F C15 C14 H5 126.008 2.30 +B9F C18 C14 H5 126.008 2.30 +B9F C17 C18 C14 108.227 1.50 +B9F C17 C18 H6 125.345 2.86 +B9F C14 C18 H6 126.428 2.30 +B9F C11 C10 C9 114.320 2.94 +B9F C11 C10 H7 108.970 1.50 +B9F C11 C10 H8 108.970 1.50 +B9F C9 C10 H7 108.791 1.50 +B9F C9 C10 H8 108.791 1.50 +B9F H7 C10 H8 107.693 2.03 +B9F C10 C9 C8 114.412 3.00 +B9F C10 C9 H9 108.791 1.50 +B9F C10 C9 H10 108.791 1.50 +B9F C8 C9 H9 108.606 1.80 +B9F C8 C9 H10 108.606 1.80 +B9F H9 C9 H10 107.566 1.82 +B9F C9 C8 C7 112.579 3.00 +B9F C9 C8 H11 108.661 1.50 +B9F C9 C8 H12 108.661 1.50 +B9F C7 C8 H11 109.093 1.50 +B9F C7 C8 H12 109.093 1.50 +B9F H11 C8 H12 107.572 1.94 +B9F C8 C7 C2 114.367 3.00 +B9F C8 C7 H13 108.645 1.50 +B9F C8 C7 H14 108.645 1.50 +B9F C2 C7 H13 108.636 1.50 +B9F C2 C7 H14 108.636 1.50 +B9F H13 C7 H14 107.591 1.50 +B9F C7 C2 C4 115.638 3.00 +B9F C7 C2 S1 112.468 3.00 +B9F C7 C2 H15 107.958 1.50 +B9F C4 C2 S1 104.439 3.00 +B9F C4 C2 H15 108.008 1.50 +B9F S1 C2 H15 107.905 1.50 +B9F C2 C4 N2 114.000 3.00 +B9F C2 C4 C5 108.461 1.50 +B9F C2 C4 H16 110.742 1.50 +B9F N2 C4 C5 102.833 1.50 +B9F N2 C4 H16 110.185 1.50 +B9F C5 C4 H16 110.728 1.50 +B9F C4 N2 C3 113.758 1.58 +B9F C4 N2 H17 124.258 3.00 +B9F C3 N2 H17 121.984 3.00 +B9F N2 C3 O3 125.896 1.55 +B9F N2 C3 N1 108.208 1.50 +B9F O3 C3 N1 125.896 1.55 +B9F C2 S1 C6 89.912 3.00 +B9F S1 C6 C5 106.405 3.00 +B9F S1 C6 H18 110.460 1.50 +B9F S1 C6 H19 110.460 1.50 +B9F C5 C6 H18 110.391 1.50 +B9F C5 C6 H19 110.391 1.50 +B9F H18 C6 H19 108.555 1.50 +B9F C4 C5 C6 108.476 3.00 +B9F C4 C5 N1 102.833 1.50 +B9F C4 C5 H20 110.728 1.50 +B9F C6 C5 N1 114.000 3.00 +B9F C6 C5 H20 110.608 1.50 +B9F N1 C5 H20 110.185 1.50 +B9F C3 N1 C5 113.758 1.58 +B9F C3 N1 H21 121.984 3.00 +B9F C5 N1 H21 124.258 3.00 +B9F C20 C19 C23 108.000 1.50 +B9F C20 C19 H22 126.000 2.30 +B9F C23 C19 H22 126.000 2.30 +B9F C19 C20 C21 108.000 1.50 +B9F C19 C20 H23 126.000 2.30 +B9F C21 C20 H23 126.000 2.30 +B9F C20 C21 C22 108.000 1.50 +B9F C20 C21 H24 126.000 2.30 +B9F C22 C21 H24 126.000 2.30 +B9F C21 C22 C23 108.000 1.50 +B9F C21 C22 H25 126.000 2.30 +B9F C23 C22 H25 126.000 2.30 +B9F C19 C23 C22 108.000 1.50 +B9F C19 C23 H26 126.000 2.30 +B9F C22 C23 H26 126.000 2.30 +B9F C16 FE1 C15 40.59 0.91 +B9F C16 FE1 C19 108.25 2.62 +B9F C16 FE1 C20 123.31 5.78 +B9F C16 FE1 C22 158.84 7.64 +B9F C16 FE1 C23 123.31 5.78 +B9F C16 FE1 C14 68.27 0.94 +B9F C16 FE1 C21 158.84 7.64 +B9F C16 FE1 C17 40.59 0.91 +B9F C16 FE1 C18 68.27 0.94 +B9F C15 FE1 C19 123.31 5.78 +B9F C15 FE1 C20 158.84 7.64 +B9F C15 FE1 C22 123.31 5.78 +B9F C15 FE1 C23 108.25 2.62 +B9F C15 FE1 C14 40.59 0.91 +B9F C15 FE1 C21 158.84 7.64 +B9F C15 FE1 C17 68.27 0.94 +B9F C15 FE1 C18 68.27 0.94 +B9F C19 FE1 C20 40.59 0.91 +B9F C19 FE1 C22 68.27 0.94 +B9F C19 FE1 C23 40.59 0.91 +B9F C19 FE1 C14 158.84 7.64 +B9F C19 FE1 C21 68.27 0.94 +B9F C19 FE1 C17 123.31 5.78 +B9F C19 FE1 C18 158.84 7.64 +B9F C20 FE1 C22 68.27 0.94 +B9F C20 FE1 C23 68.27 0.94 +B9F C20 FE1 C14 158.84 7.64 +B9F C20 FE1 C21 40.59 0.91 +B9F C20 FE1 C17 108.25 2.62 +B9F C20 FE1 C18 123.31 5.78 +B9F C22 FE1 C23 40.59 0.91 +B9F C22 FE1 C14 108.25 2.62 +B9F C22 FE1 C21 40.59 0.91 +B9F C22 FE1 C17 158.84 7.64 +B9F C22 FE1 C18 123.31 5.78 +B9F C23 FE1 C14 123.31 5.78 +B9F C23 FE1 C21 68.27 0.94 +B9F C23 FE1 C17 158.84 7.64 +B9F C23 FE1 C18 158.84 7.64 +B9F C14 FE1 C21 123.31 5.78 +B9F C14 FE1 C17 68.27 0.94 +B9F C14 FE1 C18 40.59 0.91 +B9F C21 FE1 C17 123.31 5.78 +B9F C21 FE1 C18 108.25 2.62 +B9F C17 FE1 C18 40.59 0.91 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +B9F sp3_sp3_1 C10 C11 O12 H1 60.000 10.0 3 +B9F sp3_sp3_2 C4 C2 C7 C8 180.000 10.0 3 +B9F sp3_sp3_3 C7 C2 C4 N2 60.000 10.0 3 +B9F sp3_sp3_4 C7 C2 S1 C6 60.000 10.0 3 +B9F sp2_sp3_1 C3 N2 C4 C2 120.000 20.0 6 +B9F sp3_sp3_5 C2 C4 C5 C6 -60.000 10.0 3 +B9F sp2_sp2_1 O3 C3 N2 C4 180.000 5.0 1 +B9F sp2_sp2_2 O3 C3 N1 C5 180.000 5.0 1 +B9F sp3_sp3_6 C5 C6 S1 C2 -60.000 10.0 3 +B9F sp3_sp3_7 C4 C5 C6 S1 60.000 10.0 3 +B9F sp2_sp3_2 C3 N1 C5 C4 0.000 20.0 6 +B9F sp2_sp3_3 C16 C17 C11 O12 150.000 20.0 6 +B9F sp3_sp3_8 C9 C10 C11 O12 180.000 10.0 3 +B9F const_0 C23 C19 C20 C21 0.000 0.0 1 +B9F const_1 C20 C19 C23 C22 0.000 0.0 1 +B9F const_2 C19 C20 C21 C22 0.000 0.0 1 +B9F const_3 C20 C21 C22 C23 0.000 0.0 1 +B9F const_4 C21 C22 C23 C19 0.000 0.0 1 +B9F const_5 C15 C16 C17 C11 180.000 0.0 1 +B9F const_6 C11 C17 C18 C14 180.000 0.0 1 +B9F const_7 C14 C15 C16 C17 0.000 0.0 1 +B9F const_8 C18 C14 C15 C16 0.000 0.0 1 +B9F const_9 C15 C14 C18 C17 0.000 0.0 1 +B9F sp3_sp3_9 C11 C10 C9 C8 180.000 10.0 3 +B9F sp3_sp3_10 C7 C8 C9 C10 180.000 10.0 3 +B9F sp3_sp3_11 C2 C7 C8 C9 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +B9F chir_1 C11 O12 C17 C10 positive +B9F chir_2 C2 S1 C4 C7 positive +B9F chir_3 C4 N2 C2 C5 positive +B9F chir_4 C5 N1 C6 C4 negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +B9F plan-1 C19 0.020 +B9F plan-1 C20 0.020 +B9F plan-1 C21 0.020 +B9F plan-1 C22 0.020 +B9F plan-1 C23 0.020 +B9F plan-1 H22 0.020 +B9F plan-1 H23 0.020 +B9F plan-1 H24 0.020 +B9F plan-1 H25 0.020 +B9F plan-1 H26 0.020 +B9F plan-2 C11 0.020 +B9F plan-2 C14 0.020 +B9F plan-2 C15 0.020 +B9F plan-2 C16 0.020 +B9F plan-2 C17 0.020 +B9F plan-2 C18 0.020 +B9F plan-2 H3 0.020 +B9F plan-2 H4 0.020 +B9F plan-2 H5 0.020 +B9F plan-2 H6 0.020 +B9F plan-3 C3 0.020 +B9F plan-3 C4 0.020 +B9F plan-3 H17 0.020 +B9F plan-3 N2 0.020 +B9F plan-4 C3 0.020 +B9F plan-4 N1 0.020 +B9F plan-4 N2 0.020 +B9F plan-4 O3 0.020 +B9F plan-5 C3 0.020 +B9F plan-5 C5 0.020 +B9F plan-5 H21 0.020 +B9F plan-5 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +B9F ring-1 C2 NO +B9F ring-1 C4 NO +B9F ring-1 S1 NO +B9F ring-1 C6 NO +B9F ring-1 C5 NO +B9F ring-2 C4 NO +B9F ring-2 N2 NO +B9F ring-2 C3 NO +B9F ring-2 C5 NO +B9F ring-2 N1 NO +B9F ring-3 C19 YES +B9F ring-3 C20 YES +B9F ring-3 C21 YES +B9F ring-3 C22 YES +B9F ring-3 C23 YES +B9F ring-4 C17 YES +B9F ring-4 C16 YES +B9F ring-4 C15 YES +B9F ring-4 C14 YES +B9F ring-4 C18 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +B9F acedrg 311 'dictionary generator' +B9F 'acedrg_database' 12 'data source' +B9F rdkit 2019.09.1 'Chemoinformatics tool' +B9F servalcat 0.4.93 'optimization tool' +B9F metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/BAZ.cif b/b/BAZ.cif index c7f08e2c1..692826b85 100644 --- a/b/BAZ.cif +++ b/b/BAZ.cif @@ -7,60 +7,61 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BAZ BAZ 'BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE' NON-POLYMER 42 26 . +BAZ BAZ "BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE ZINC" NON-POLYMER 41 25 . data_comp_BAZ loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BAZ "N1'" N N 0.000 0.000 0.000 0.000 -BAZ "H1'" H H 0.000 -0.741 -0.563 -0.269 -BAZ "C7'" C C 0.000 -0.108 1.335 0.028 -BAZ "N2'" N NH2 0.000 0.967 2.033 0.383 -BAZ "H2'2" H H 0.000 0.925 3.041 0.416 -BAZ "H2'1" H H 0.000 1.824 1.554 0.619 -BAZ "C1'" C CR6 0.000 -1.293 2.012 -0.326 -BAZ "C6'" C CR16 0.000 -2.284 1.447 -1.179 -BAZ "H6'" H H 0.000 -2.198 0.417 -1.502 -BAZ "C5'" C CR56 0.000 -3.366 2.223 -1.597 -BAZ "N4'" N NR15 0.000 -4.400 1.912 -2.371 -BAZ "HN4'" H H 0.000 -4.596 0.991 -2.814 -BAZ "C8'" C CR5 0.000 -5.131 3.014 -2.463 -BAZ "N3'" N NR5 0.000 -4.602 4.017 -1.748 -BAZ "C4'" C CR56 0.000 -3.497 3.510 -1.217 -BAZ "C3'" C CR16 0.000 -2.578 4.149 -0.389 -BAZ "H3'" H H 0.000 -2.701 5.185 -0.096 -BAZ "C2'" C CR16 0.000 -1.474 3.377 0.052 -BAZ "H2'" H H 0.000 -0.741 3.840 0.701 -BAZ ZN ZN ZN 2.000 -5.380 5.762 -1.393 -BAZ N3 N NR5 0.000 -6.091 5.513 -3.557 -BAZ C4 C CR56 0.000 -6.256 6.442 -4.471 -BAZ C3 C CR16 0.000 -6.053 7.812 -4.348 -BAZ H3 H H 0.000 -5.709 8.266 -3.426 -BAZ C2 C CR16 0.000 -6.328 8.572 -5.511 -BAZ H2 H H 0.000 -6.190 9.646 -5.475 -BAZ C9 C CH2 0.000 -6.330 3.115 -3.341 -BAZ H91 H H 0.000 -7.206 3.047 -2.692 -BAZ H92 H H 0.000 -6.308 2.254 -4.011 -BAZ C8 C CR5 0.000 -6.399 4.353 -4.132 -BAZ N4 N NR15 0.000 -6.755 4.532 -5.395 -BAZ HN4 H H 0.000 -7.036 3.802 -6.081 -BAZ C5 C CR56 0.000 -6.677 5.839 -5.598 -BAZ C6 C CR16 0.000 -6.943 6.571 -6.741 -BAZ H6 H H 0.000 -7.274 6.068 -7.641 -BAZ C1 C CR6 0.000 -6.783 7.977 -6.734 -BAZ C7 C C 0.000 -7.170 8.758 -7.835 -BAZ N2 N NH2 0.000 -7.321 10.078 -7.712 -BAZ HN22 H H 0.000 -7.157 10.525 -6.821 -BAZ HN21 H H 0.000 -7.600 10.632 -8.510 -BAZ N1 N N 0.000 -7.402 8.162 -9.008 -BAZ HN1 H H 0.000 -7.309 7.204 -9.116 +BAZ ZN ZN ZN ZN 0.00 27.329 13.105 22.091 +BAZ C1 C1 C CR6 0 28.973 14.942 16.830 +BAZ C2 C2 C CR16 0 28.419 15.636 17.930 +BAZ C3 C3 C CR16 0 28.056 15.002 19.099 +BAZ C4 C4 C CR56 0 28.245 13.627 19.187 +BAZ C5 C5 C CR56 0 28.790 12.925 18.113 +BAZ C6 C6 C CR16 0 29.156 13.564 16.938 +BAZ C7 C7 C C 0 29.377 15.616 15.546 +BAZ N1 N1 N NH1 0 29.887 14.933 14.558 +BAZ N2 N2 N NH2 0 29.217 16.959 15.383 +BAZ N3 N3 N NRD5 1 27.975 12.741 20.227 +BAZ N4 N4 N NR15 0 28.840 11.610 18.525 +BAZ C8 C8 C CR5 0 28.349 11.560 19.779 +BAZ "C1'" C1' C CR6 0 29.871 10.059 26.336 +BAZ "C2'" C2' C CR16 0 29.215 11.311 26.350 +BAZ "C3'" C3' C CR16 0 28.634 11.856 25.225 +BAZ "C4'" C4' C CR56 0 28.703 11.136 24.036 +BAZ "C5'" C5' C CR56 0 29.346 9.900 24.002 +BAZ "C6'" C6' C CR16 0 29.930 9.353 25.135 +BAZ "C7'" C7' C C 0 30.511 9.447 27.553 +BAZ "N1'" N1' N NH1 0 31.105 8.286 27.492 +BAZ "N2'" N2' N NH2 0 30.487 10.093 28.753 +BAZ "N3'" N3' N NRD5 1 28.215 11.436 22.767 +BAZ "N4'" N4' N NR15 0 29.235 9.467 22.698 +BAZ "C8'" C8' C CR5 0 28.560 10.412 22.014 +BAZ C9 C9 C CH2 0 28.242 10.287 20.557 +BAZ H2 H2 H H 0 28.289 16.565 17.877 +BAZ H3 H3 H H 0 27.685 15.490 19.825 +BAZ H6 H6 H H 0 29.518 13.073 16.232 +BAZ HN1 HN1 H H 0 30.114 15.367 13.811 +BAZ HN21 HN21 H H 0 29.459 17.348 14.622 +BAZ HN22 HN22 H H 0 28.879 17.488 16.001 +BAZ HN4 HN4 H H 0 29.136 10.926 18.065 +BAZ "H2'" H2' H H 0 29.165 11.801 27.150 +BAZ "H3'" H3' H H 0 28.198 12.699 25.258 +BAZ "H6'" H6' H H 0 30.355 8.523 25.088 +BAZ "H1'" H1' H H 0 31.473 7.955 28.236 +BAZ "H2'1" H2'1 H H 0 30.867 9.724 29.466 +BAZ "H2'2" H2'2 H H 0 30.108 10.879 28.876 +BAZ "HN4'" HN4' H H 0 29.543 8.717 22.364 +BAZ H91 H91 H H 0 28.849 9.631 20.163 +BAZ H92 H92 H H 0 27.333 9.943 20.467 loop_ _chem_comp_tree.comp_id @@ -68,109 +69,156 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -BAZ "N1'" n/a "C7'" START -BAZ "H1'" "N1'" . . -BAZ "C7'" "N1'" "C1'" . -BAZ "N2'" "C7'" "H2'1" . -BAZ "H2'2" "N2'" . . -BAZ "H2'1" "N2'" . . -BAZ "C1'" "C7'" "C6'" . -BAZ "C6'" "C1'" "C5'" . -BAZ "H6'" "C6'" . . -BAZ "C5'" "C6'" "N4'" . -BAZ "N4'" "C5'" "C8'" . -BAZ "HN4'" "N4'" . . -BAZ "C8'" "N4'" C9 . -BAZ "N3'" "C8'" ZN . -BAZ "C4'" "N3'" "C3'" . -BAZ "C3'" "C4'" "C2'" . -BAZ "H3'" "C3'" . . -BAZ "C2'" "C3'" "H2'" . -BAZ "H2'" "C2'" . . -BAZ ZN "N3'" N3 . -BAZ N3 ZN C4 . -BAZ C4 N3 C3 . -BAZ C3 C4 C2 . -BAZ H3 C3 . . -BAZ C2 C3 H2 . -BAZ H2 C2 . . -BAZ C9 "C8'" C8 . -BAZ H91 C9 . . -BAZ H92 C9 . . -BAZ C8 C9 N4 . -BAZ N4 C8 C5 . -BAZ HN4 N4 . . -BAZ C5 N4 C6 . -BAZ C6 C5 C1 . -BAZ H6 C6 . . -BAZ C1 C6 C7 . -BAZ C7 C1 N1 . -BAZ N2 C7 HN21 . -BAZ HN22 N2 . . -BAZ HN21 N2 . . -BAZ N1 C7 HN1 . -BAZ HN1 N1 . END -BAZ C1 C2 . ADD -BAZ C4 C5 . ADD -BAZ N3 C8 . ADD -BAZ "C1'" "C2'" . ADD -BAZ "C4'" "C5'" . ADD +BAZ "N1'" n/a "C7'" START +BAZ "H1'" "N1'" . . +BAZ "C7'" "N1'" "C1'" . +BAZ "N2'" "C7'" "H2'1" . +BAZ "H2'2" "N2'" . . +BAZ "H2'1" "N2'" . . +BAZ "C1'" "C7'" "C6'" . +BAZ "C6'" "C1'" "C5'" . +BAZ "H6'" "C6'" . . +BAZ "C5'" "C6'" "N4'" . +BAZ "N4'" "C5'" "C8'" . +BAZ "HN4'" "N4'" . . +BAZ "C8'" "N4'" C9 . +BAZ "N3'" "C8'" ZN . +BAZ "C4'" "N3'" "C3'" . +BAZ "C3'" "C4'" "C2'" . +BAZ "H3'" "C3'" . . +BAZ "C2'" "C3'" "H2'" . +BAZ "H2'" "C2'" . . +BAZ ZN "N3'" N3 . +BAZ N3 ZN C4 . +BAZ C4 N3 C3 . +BAZ C3 C4 C2 . +BAZ H3 C3 . . +BAZ C2 C3 H2 . +BAZ H2 C2 . . +BAZ C9 "C8'" C8 . +BAZ H91 C9 . . +BAZ H92 C9 . . +BAZ C8 C9 N4 . +BAZ N4 C8 C5 . +BAZ HN4 N4 . . +BAZ C5 N4 C6 . +BAZ C6 C5 C1 . +BAZ H6 C6 . . +BAZ C1 C6 C7 . +BAZ C7 C1 N1 . +BAZ N2 C7 HN21 . +BAZ HN22 N2 . . +BAZ HN21 N2 . . +BAZ N1 C7 HN1 . +BAZ HN1 N1 . END +BAZ C1 C2 . ADD +BAZ C4 C5 . ADD +BAZ N3 C8 . ADD +BAZ "C1'" "C2'" . ADD +BAZ "C4'" "C5'" . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +BAZ C1 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CNN){1|C<3>,1|H<1>,1|N<3>} +BAZ C2 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<2>} +BAZ C3 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|N<3>,3|C<3>} +BAZ C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>} +BAZ C5 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>} +BAZ C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|H<1>} +BAZ C7 C(C[6a]C[6a]2)(NHH)(NH) +BAZ N1 N(CC[6a]N)(H) +BAZ N2 N(CC[6a]N)(H)2 +BAZ N3 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){2|C<3>,2|H<1>} +BAZ N4 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>} +BAZ C8 C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[5a]HH){2|C<3>} +BAZ "C1'" C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CNN){1|C<3>,1|H<1>,1|N<3>} +BAZ "C2'" C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<2>} +BAZ "C3'" C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|N<3>,3|C<3>} +BAZ "C4'" C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>} +BAZ "C5'" C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>} +BAZ "C6'" C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|H<1>} +BAZ "C7'" C(C[6a]C[6a]2)(NHH)(NH) +BAZ "N1'" N(CC[6a]N)(H) +BAZ "N2'" N(CC[6a]N)(H)2 +BAZ "N3'" N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){2|C<3>,2|H<1>} +BAZ "N4'" N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>} +BAZ "C8'" C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[5a]HH){2|C<3>} +BAZ C9 C(C[5a]N[5a]2)2(H)2 +BAZ H2 H(C[6a]C[6a]2) +BAZ H3 H(C[6a]C[5a,6a]C[6a]) +BAZ H6 H(C[6a]C[5a,6a]C[6a]) +BAZ HN1 H(NC) +BAZ HN21 H(NCH) +BAZ HN22 H(NCH) +BAZ HN4 H(N[5a]C[5a,6a]C[5a]) +BAZ "H2'" H(C[6a]C[6a]2) +BAZ "H3'" H(C[6a]C[5a,6a]C[6a]) +BAZ "H6'" H(C[6a]C[5a,6a]C[6a]) +BAZ "H1'" H(NC) +BAZ "H2'1" H(NCH) +BAZ "H2'2" H(NCH) +BAZ "HN4'" H(N[5a]C[5a,6a]C[5a]) +BAZ H91 H(CC[5a]2H) +BAZ H92 H(CC[5a]2H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BAZ C1 C2 single 1.390 0.020 1.390 0.020 -BAZ C1 C6 double 1.390 0.020 1.390 0.020 -BAZ C7 C1 single 1.500 0.020 1.500 0.020 -BAZ C2 C3 double 1.390 0.020 1.390 0.020 -BAZ H2 C2 single 1.082 0.013 0.975 0.010 -BAZ C3 C4 single 1.390 0.020 1.390 0.020 -BAZ H3 C3 single 1.082 0.013 0.975 0.010 -BAZ C4 C5 double 1.490 0.020 1.490 0.020 -BAZ C4 N3 single 1.337 0.020 1.337 0.020 -BAZ C6 C5 single 1.390 0.020 1.390 0.020 -BAZ C5 N4 single 1.340 0.020 1.340 0.020 -BAZ H6 C6 single 1.082 0.013 0.975 0.010 -BAZ N1 C7 double 1.260 0.020 1.260 0.020 -BAZ N2 C7 single 1.332 0.020 1.332 0.020 -BAZ HN1 N1 single 1.016 0.010 0.899 0.007 -BAZ HN21 N2 single 1.016 0.010 0.899 0.007 -BAZ HN22 N2 single 1.016 0.010 0.899 0.007 -BAZ N3 C8 double 1.337 0.020 1.337 0.020 -BAZ N4 C8 single 1.340 0.020 1.340 0.020 -BAZ HN4 N4 single 1.016 0.010 0.899 0.007 -BAZ C8 C9 single 1.510 0.020 1.510 0.020 -BAZ "C1'" "C2'" single 1.390 0.020 1.390 0.020 -BAZ "C6'" "C1'" double 1.390 0.020 1.390 0.020 -BAZ "C1'" "C7'" single 1.500 0.020 1.500 0.020 -BAZ "C2'" "C3'" double 1.390 0.020 1.390 0.020 -BAZ "H2'" "C2'" single 1.082 0.013 0.975 0.010 -BAZ "C3'" "C4'" single 1.390 0.020 1.390 0.020 -BAZ "H3'" "C3'" single 1.082 0.013 0.975 0.010 -BAZ "C4'" "C5'" double 1.490 0.020 1.490 0.020 -BAZ "C4'" "N3'" single 1.337 0.020 1.337 0.020 -BAZ "C5'" "C6'" single 1.390 0.020 1.390 0.020 -BAZ "N4'" "C5'" single 1.340 0.020 1.340 0.020 -BAZ "H6'" "C6'" single 1.082 0.013 0.975 0.010 -BAZ "C7'" "N1'" double 1.260 0.020 1.260 0.020 -BAZ "N2'" "C7'" single 1.332 0.020 1.332 0.020 -BAZ "H1'" "N1'" single 1.016 0.010 0.899 0.007 -BAZ "H2'1" "N2'" single 1.016 0.010 0.899 0.007 -BAZ "H2'2" "N2'" single 1.016 0.010 0.899 0.007 -BAZ "N3'" "C8'" double 1.337 0.020 1.337 0.020 -BAZ ZN "N3'" single 2.150 0.020 2.150 0.020 -BAZ "C8'" "N4'" single 1.340 0.020 1.340 0.020 -BAZ "HN4'" "N4'" single 1.016 0.010 0.899 0.007 -BAZ C9 "C8'" single 1.510 0.020 1.510 0.020 -BAZ N3 ZN single 2.150 0.020 2.150 0.020 -BAZ H91 C9 single 1.089 0.010 0.989 0.005 -BAZ H92 C9 single 1.089 0.010 0.989 0.005 +BAZ "N3'" ZN SINGLE n 2.01 0.03 2.01 0.03 +BAZ ZN N3 SINGLE n 2.01 0.03 2.01 0.03 +BAZ C1 C2 DOUBLE y 1.407 0.0100 1.407 0.0100 +BAZ C1 C6 SINGLE y 1.388 0.0100 1.388 0.0100 +BAZ C1 C7 SINGLE n 1.487 0.0115 1.487 0.0115 +BAZ C2 C3 SINGLE y 1.378 0.0122 1.378 0.0122 +BAZ C3 C4 DOUBLE y 1.393 0.0100 1.393 0.0100 +BAZ C4 C5 SINGLE y 1.397 0.0100 1.397 0.0100 +BAZ C4 N3 SINGLE y 1.393 0.0100 1.393 0.0100 +BAZ C5 C6 DOUBLE y 1.388 0.0177 1.388 0.0177 +BAZ C5 N4 SINGLE y 1.379 0.0100 1.379 0.0100 +BAZ C7 N1 DOUBLE n 1.298 0.0115 1.298 0.0115 +BAZ C7 N2 SINGLE n 1.331 0.0200 1.331 0.0200 +BAZ N3 C8 DOUBLE y 1.316 0.0138 1.316 0.0138 +BAZ N4 C8 SINGLE y 1.347 0.0136 1.347 0.0136 +BAZ C8 C9 SINGLE n 1.494 0.0100 1.494 0.0100 +BAZ "C1'" "C2'" DOUBLE y 1.407 0.0100 1.407 0.0100 +BAZ "C1'" "C6'" SINGLE y 1.388 0.0100 1.388 0.0100 +BAZ "C1'" "C7'" SINGLE n 1.487 0.0115 1.487 0.0115 +BAZ "C2'" "C3'" SINGLE y 1.378 0.0122 1.378 0.0122 +BAZ "C3'" "C4'" DOUBLE y 1.393 0.0100 1.393 0.0100 +BAZ "C4'" "C5'" SINGLE y 1.397 0.0100 1.397 0.0100 +BAZ "C4'" "N3'" SINGLE y 1.393 0.0100 1.393 0.0100 +BAZ "C5'" "C6'" DOUBLE y 1.388 0.0177 1.388 0.0177 +BAZ "C5'" "N4'" SINGLE y 1.379 0.0100 1.379 0.0100 +BAZ "C7'" "N1'" DOUBLE n 1.298 0.0115 1.298 0.0115 +BAZ "C7'" "N2'" SINGLE n 1.331 0.0200 1.331 0.0200 +BAZ "N3'" "C8'" DOUBLE y 1.316 0.0138 1.316 0.0138 +BAZ "N4'" "C8'" SINGLE y 1.347 0.0136 1.347 0.0136 +BAZ "C8'" C9 SINGLE n 1.494 0.0100 1.494 0.0100 +BAZ C2 H2 SINGLE n 1.085 0.0150 0.942 0.0137 +BAZ C3 H3 SINGLE n 1.085 0.0150 0.950 0.0100 +BAZ C6 H6 SINGLE n 1.085 0.0150 0.934 0.0100 +BAZ N1 HN1 SINGLE n 1.013 0.0120 0.892 0.0200 +BAZ N2 HN21 SINGLE n 1.013 0.0120 0.887 0.0200 +BAZ N2 HN22 SINGLE n 1.013 0.0120 0.887 0.0200 +BAZ N4 HN4 SINGLE n 1.013 0.0120 0.876 0.0200 +BAZ "C2'" "H2'" SINGLE n 1.085 0.0150 0.942 0.0137 +BAZ "C3'" "H3'" SINGLE n 1.085 0.0150 0.950 0.0100 +BAZ "C6'" "H6'" SINGLE n 1.085 0.0150 0.934 0.0100 +BAZ "N1'" "H1'" SINGLE n 1.013 0.0120 0.892 0.0200 +BAZ "N2'" "H2'1" SINGLE n 1.013 0.0120 0.887 0.0200 +BAZ "N2'" "H2'2" SINGLE n 1.013 0.0120 0.887 0.0200 +BAZ "N4'" "HN4'" SINGLE n 1.013 0.0120 0.876 0.0200 +BAZ C9 H91 SINGLE n 1.092 0.0100 0.976 0.0100 +BAZ C9 H92 SINGLE n 1.092 0.0100 0.976 0.0100 loop_ _chem_comp_angle.comp_id @@ -179,81 +227,81 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BAZ "H1'" "N1'" "C7'" 120.000 3.000 -BAZ "N1'" "C7'" "N2'" 120.000 3.000 -BAZ "N1'" "C7'" "C1'" 120.000 3.000 -BAZ "N2'" "C7'" "C1'" 120.000 3.000 -BAZ "C7'" "N2'" "H2'2" 120.000 3.000 -BAZ "C7'" "N2'" "H2'1" 120.000 3.000 -BAZ "H2'2" "N2'" "H2'1" 120.000 3.000 -BAZ "C7'" "C1'" "C6'" 120.000 3.000 -BAZ "C7'" "C1'" "C2'" 120.000 3.000 -BAZ "C6'" "C1'" "C2'" 120.000 3.000 -BAZ "C1'" "C6'" "H6'" 120.000 3.000 -BAZ "C1'" "C6'" "C5'" 120.000 3.000 -BAZ "H6'" "C6'" "C5'" 120.000 3.000 -BAZ "C6'" "C5'" "N4'" 132.000 3.000 -BAZ "C6'" "C5'" "C4'" 120.000 3.000 -BAZ "N4'" "C5'" "C4'" 108.000 3.000 -BAZ "C5'" "N4'" "HN4'" 126.000 3.000 -BAZ "C5'" "N4'" "C8'" 108.000 3.000 -BAZ "HN4'" "N4'" "C8'" 126.000 3.000 -BAZ "N4'" "C8'" "N3'" 108.000 3.000 -BAZ "N4'" "C8'" C9 126.000 3.000 -BAZ "N3'" "C8'" C9 126.000 3.000 -BAZ "C8'" "N3'" "C4'" 108.000 3.000 -BAZ "C8'" "N3'" ZN 108.000 3.000 -BAZ "C4'" "N3'" ZN 108.000 3.000 -BAZ "N3'" "C4'" "C3'" 132.000 3.000 -BAZ "N3'" "C4'" "C5'" 108.000 3.000 -BAZ "C3'" "C4'" "C5'" 120.000 3.000 -BAZ "C4'" "C3'" "H3'" 120.000 3.000 -BAZ "C4'" "C3'" "C2'" 120.000 3.000 -BAZ "H3'" "C3'" "C2'" 120.000 3.000 -BAZ "C3'" "C2'" "H2'" 120.000 3.000 -BAZ "C3'" "C2'" "C1'" 120.000 3.000 -BAZ "H2'" "C2'" "C1'" 120.000 3.000 -BAZ "N3'" ZN N3 90.000 3.000 -BAZ ZN N3 C4 108.000 3.000 -BAZ ZN N3 C8 108.000 3.000 -BAZ C4 N3 C8 108.000 3.000 -BAZ N3 C4 C3 132.000 3.000 -BAZ N3 C4 C5 108.000 3.000 -BAZ C3 C4 C5 120.000 3.000 -BAZ C4 C3 H3 120.000 3.000 -BAZ C4 C3 C2 120.000 3.000 -BAZ H3 C3 C2 120.000 3.000 -BAZ C3 C2 H2 120.000 3.000 -BAZ C3 C2 C1 120.000 3.000 -BAZ H2 C2 C1 120.000 3.000 -BAZ "C8'" C9 H91 109.470 3.000 -BAZ "C8'" C9 H92 109.470 3.000 -BAZ "C8'" C9 C8 109.500 3.000 -BAZ H91 C9 H92 107.900 3.000 -BAZ H91 C9 C8 109.470 3.000 -BAZ H92 C9 C8 109.470 3.000 -BAZ C9 C8 N4 126.000 3.000 -BAZ C9 C8 N3 126.000 3.000 -BAZ N4 C8 N3 108.000 3.000 -BAZ C8 N4 HN4 126.000 3.000 -BAZ C8 N4 C5 108.000 3.000 -BAZ HN4 N4 C5 126.000 3.000 -BAZ N4 C5 C6 132.000 3.000 -BAZ N4 C5 C4 108.000 3.000 -BAZ C6 C5 C4 120.000 3.000 -BAZ C5 C6 H6 120.000 3.000 -BAZ C5 C6 C1 120.000 3.000 -BAZ H6 C6 C1 120.000 3.000 -BAZ C6 C1 C7 120.000 3.000 -BAZ C6 C1 C2 120.000 3.000 -BAZ C7 C1 C2 120.000 3.000 -BAZ C1 C7 N2 120.000 3.000 -BAZ C1 C7 N1 120.000 3.000 -BAZ N2 C7 N1 120.000 3.000 -BAZ C7 N2 HN22 120.000 3.000 -BAZ C7 N2 HN21 120.000 3.000 -BAZ HN22 N2 HN21 120.000 3.000 -BAZ C7 N1 HN1 120.000 3.000 +BAZ ZN "N3'" "C4'" 127.4545 5.0 +BAZ ZN "N3'" "C8'" 127.4545 5.0 +BAZ ZN N3 C4 127.4545 5.0 +BAZ ZN N3 C8 127.4545 5.0 +BAZ C2 C1 C6 120.208 1.50 +BAZ C2 C1 C7 119.785 2.99 +BAZ C6 C1 C7 120.007 2.39 +BAZ C1 C2 C3 121.725 1.50 +BAZ C1 C2 H2 119.519 1.50 +BAZ C3 C2 H2 118.756 1.50 +BAZ C2 C3 C4 117.928 1.50 +BAZ C2 C3 H3 121.134 1.50 +BAZ C4 C3 H3 120.938 1.50 +BAZ C3 C4 C5 120.344 1.50 +BAZ C3 C4 N3 130.326 1.50 +BAZ C5 C4 N3 109.330 1.50 +BAZ C4 C5 C6 121.440 1.50 +BAZ C4 C5 N4 105.452 1.50 +BAZ C6 C5 N4 133.108 1.50 +BAZ C1 C6 C5 118.356 1.50 +BAZ C1 C6 H6 120.749 1.50 +BAZ C5 C6 H6 120.895 1.50 +BAZ C1 C7 N1 120.713 3.00 +BAZ C1 C7 N2 118.135 1.50 +BAZ N1 C7 N2 121.152 3.00 +BAZ C7 N1 HN1 114.408 3.00 +BAZ C7 N2 HN21 120.133 3.00 +BAZ C7 N2 HN22 120.133 3.00 +BAZ HN21 N2 HN22 119.734 3.00 +BAZ C4 N3 C8 105.091 1.50 +BAZ C5 N4 C8 107.356 1.50 +BAZ C5 N4 HN4 126.950 3.00 +BAZ C8 N4 HN4 125.693 3.00 +BAZ N3 C8 N4 112.771 1.50 +BAZ N3 C8 C9 124.349 1.50 +BAZ N4 C8 C9 122.880 1.50 +BAZ "C2'" "C1'" "C6'" 120.208 1.50 +BAZ "C2'" "C1'" "C7'" 119.785 2.99 +BAZ "C6'" "C1'" "C7'" 120.007 2.39 +BAZ "C1'" "C2'" "C3'" 121.725 1.50 +BAZ "C1'" "C2'" "H2'" 119.519 1.50 +BAZ "C3'" "C2'" "H2'" 118.756 1.50 +BAZ "C2'" "C3'" "C4'" 117.928 1.50 +BAZ "C2'" "C3'" "H3'" 121.134 1.50 +BAZ "C4'" "C3'" "H3'" 120.938 1.50 +BAZ "C3'" "C4'" "C5'" 120.344 1.50 +BAZ "C3'" "C4'" "N3'" 130.326 1.50 +BAZ "C5'" "C4'" "N3'" 109.330 1.50 +BAZ "C4'" "C5'" "C6'" 121.440 1.50 +BAZ "C4'" "C5'" "N4'" 105.452 1.50 +BAZ "C6'" "C5'" "N4'" 133.108 1.50 +BAZ "C1'" "C6'" "C5'" 118.356 1.50 +BAZ "C1'" "C6'" "H6'" 120.749 1.50 +BAZ "C5'" "C6'" "H6'" 120.895 1.50 +BAZ "C1'" "C7'" "N1'" 120.713 3.00 +BAZ "C1'" "C7'" "N2'" 118.135 1.50 +BAZ "N1'" "C7'" "N2'" 121.152 3.00 +BAZ "C7'" "N1'" "H1'" 114.408 3.00 +BAZ "C7'" "N2'" "H2'1" 120.133 3.00 +BAZ "C7'" "N2'" "H2'2" 120.133 3.00 +BAZ "H2'1" "N2'" "H2'2" 119.734 3.00 +BAZ "C4'" "N3'" "C8'" 105.091 1.50 +BAZ "C5'" "N4'" "C8'" 107.356 1.50 +BAZ "C5'" "N4'" "HN4'" 126.950 3.00 +BAZ "C8'" "N4'" "HN4'" 125.693 3.00 +BAZ "N3'" "C8'" "N4'" 112.771 1.50 +BAZ "N3'" "C8'" C9 124.349 1.50 +BAZ "N4'" "C8'" C9 122.880 1.50 +BAZ C8 C9 "C8'" 114.051 1.50 +BAZ C8 C9 H91 108.742 1.50 +BAZ C8 C9 H92 108.742 1.50 +BAZ "C8'" C9 H91 108.742 1.50 +BAZ "C8'" C9 H92 108.742 1.50 +BAZ H91 C9 H92 107.912 1.50 +BAZ N3 ZN "N3'" 108.24 6.8 loop_ _chem_comp_tor.comp_id @@ -265,103 +313,142 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BAZ CONST_1 "H1'" "N1'" "C7'" "C1'" 0.000 0.000 0 -BAZ CONST_2 "N1'" "C7'" "N2'" "H2'1" 0.000 0.000 0 -BAZ var_1 "N1'" "C7'" "C1'" "C6'" -23.564 20.000 1 -BAZ CONST_3 "C7'" "C1'" "C2'" "C3'" 180.000 0.000 0 -BAZ CONST_4 "C7'" "C1'" "C6'" "C5'" 180.000 0.000 0 -BAZ CONST_5 "C1'" "C6'" "C5'" "N4'" 180.000 0.000 0 -BAZ CONST_6 "C6'" "C5'" "N4'" "C8'" 180.000 0.000 0 -BAZ CONST_7 "C5'" "N4'" "C8'" C9 180.000 0.000 0 -BAZ CONST_8 "N4'" "C8'" "N3'" ZN 180.000 0.000 0 -BAZ CONST_9 "C8'" "N3'" "C4'" "C3'" 180.000 0.000 0 -BAZ CONST_10 "N3'" "C4'" "C5'" "C6'" 180.000 0.000 0 -BAZ CONST_11 "N3'" "C4'" "C3'" "C2'" 180.000 0.000 0 -BAZ CONST_12 "C4'" "C3'" "C2'" "C1'" 0.000 0.000 0 -BAZ var_2 "C8'" "N3'" ZN N3 0.000 20.000 1 -BAZ var_3 C8 N3 ZN "N3'" 0.000 20.000 1 -BAZ CONST_13 ZN N3 C8 C9 0.000 0.000 0 -BAZ CONST_14 ZN N3 C4 C3 0.000 0.000 0 -BAZ CONST_15 N3 C4 C5 N4 0.000 0.000 0 -BAZ CONST_16 N3 C4 C3 C2 180.000 0.000 0 -BAZ CONST_17 C4 C3 C2 C1 0.000 0.000 0 -BAZ var_4 "N4'" "C8'" C9 C8 -120.000 20.000 2 -BAZ var_5 "C8'" C9 C8 N4 150.000 20.000 2 -BAZ CONST_18 C9 C8 N4 C5 180.000 0.000 0 -BAZ CONST_19 C8 N4 C5 C6 180.000 0.000 0 -BAZ CONST_20 N4 C5 C6 C1 180.000 0.000 0 -BAZ CONST_21 C5 C6 C1 C7 180.000 0.000 0 -BAZ CONST_22 C6 C1 C2 C3 0.000 0.000 0 -BAZ var_6 C6 C1 C7 N1 -15.461 20.000 1 -BAZ CONST_23 C1 C7 N2 HN21 180.000 0.000 0 -BAZ CONST_24 C1 C7 N1 HN1 0.000 0.000 0 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -BAZ chir_01 ZN "N3'" . N3 cross1 +BAZ const_0 C7 C1 C2 C3 180.000 0.0 1 +BAZ const_1 C7 C1 C6 C5 180.000 0.0 1 +BAZ sp2_sp2_1 C2 C1 C7 N1 0.000 5.0 2 +BAZ const_2 C9 C8 N4 C5 180.000 0.0 1 +BAZ sp2_sp3_1 N3 C8 C9 "C8'" -90.000 20.0 6 +BAZ const_3 "C7'" "C1'" "C2'" "C3'" 180.000 0.0 1 +BAZ const_4 "C7'" "C1'" "C6'" "C5'" 180.000 0.0 1 +BAZ sp2_sp2_2 "C2'" "C1'" "C7'" "N1'" 0.000 5.0 2 +BAZ const_5 "C1'" "C2'" "C3'" "C4'" 0.000 0.0 1 +BAZ const_6 "C2'" "C3'" "C4'" "C5'" 0.000 0.0 1 +BAZ const_7 "C3'" "C4'" "C5'" "C6'" 0.000 0.0 1 +BAZ const_8 "C3'" "C4'" "N3'" "C8'" 180.000 0.0 1 +BAZ const_9 "C4'" "C5'" "C6'" "C1'" 0.000 0.0 1 +BAZ const_10 "C4'" "C5'" "N4'" "C8'" 0.000 0.0 1 +BAZ sp2_sp2_3 "N2'" "C7'" "N1'" "H1'" 0.000 5.0 2 +BAZ sp2_sp2_4 "N1'" "C7'" "N2'" "H2'1" 0.000 5.0 2 +BAZ const_11 C1 C2 C3 C4 0.000 0.0 1 +BAZ const_12 C9 "C8'" "N3'" "C4'" 180.000 0.0 1 +BAZ const_13 C9 "C8'" "N4'" "C5'" 180.000 0.0 1 +BAZ sp2_sp3_2 "N3'" "C8'" C9 C8 -90.000 20.0 6 +BAZ const_14 C2 C3 C4 C5 0.000 0.0 1 +BAZ const_15 C3 C4 C5 C6 0.000 0.0 1 +BAZ const_16 C3 C4 N3 C8 180.000 0.0 1 +BAZ const_17 C4 C5 N4 C8 0.000 0.0 1 +BAZ const_18 C4 C5 C6 C1 0.000 0.0 1 +BAZ sp2_sp2_5 N2 C7 N1 HN1 0.000 5.0 2 +BAZ sp2_sp2_6 N1 C7 N2 HN21 0.000 5.0 2 +BAZ const_19 C9 C8 N3 C4 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -BAZ plan-1 C1 0.020 -BAZ plan-1 C2 0.020 -BAZ plan-1 C6 0.020 -BAZ plan-1 C7 0.020 -BAZ plan-1 C3 0.020 -BAZ plan-1 H2 0.020 -BAZ plan-1 C4 0.020 -BAZ plan-1 H3 0.020 -BAZ plan-1 C5 0.020 -BAZ plan-1 N3 0.020 -BAZ plan-1 N4 0.020 -BAZ plan-1 C8 0.020 -BAZ plan-1 H6 0.020 -BAZ plan-1 ZN 0.020 -BAZ plan-1 HN4 0.020 -BAZ plan-1 C9 0.020 -BAZ plan-2 C7 0.020 -BAZ plan-2 C1 0.020 -BAZ plan-2 N1 0.020 -BAZ plan-2 N2 0.020 -BAZ plan-2 HN1 0.020 -BAZ plan-2 HN22 0.020 -BAZ plan-2 HN21 0.020 -BAZ plan-3 N2 0.020 -BAZ plan-3 C7 0.020 -BAZ plan-3 HN21 0.020 -BAZ plan-3 HN22 0.020 -BAZ plan-4 "C1'" 0.020 -BAZ plan-4 "C2'" 0.020 -BAZ plan-4 "C6'" 0.020 -BAZ plan-4 "C7'" 0.020 -BAZ plan-4 "C3'" 0.020 -BAZ plan-4 "H2'" 0.020 -BAZ plan-4 "C4'" 0.020 -BAZ plan-4 "H3'" 0.020 -BAZ plan-4 "C5'" 0.020 -BAZ plan-4 "N3'" 0.020 -BAZ plan-4 "N4'" 0.020 -BAZ plan-4 "C8'" 0.020 -BAZ plan-4 "H6'" 0.020 -BAZ plan-4 ZN 0.020 -BAZ plan-4 "HN4'" 0.020 -BAZ plan-4 C9 0.020 -BAZ plan-5 "C7'" 0.020 -BAZ plan-5 "C1'" 0.020 -BAZ plan-5 "N1'" 0.020 -BAZ plan-5 "N2'" 0.020 -BAZ plan-5 "H1'" 0.020 -BAZ plan-5 "H2'2" 0.020 -BAZ plan-5 "H2'1" 0.020 -BAZ plan-6 "N2'" 0.020 -BAZ plan-6 "C7'" 0.020 -BAZ plan-6 "H2'1" 0.020 -BAZ plan-6 "H2'2" 0.020 +BAZ plan-9 ZN 0.060 +BAZ plan-9 "N3'" 0.060 +BAZ plan-9 "C4'" 0.060 +BAZ plan-9 "C8'" 0.060 +BAZ plan-10 ZN 0.060 +BAZ plan-10 N3 0.060 +BAZ plan-10 C4 0.060 +BAZ plan-10 C8 0.060 +BAZ plan-1 C1 0.020 +BAZ plan-1 C2 0.020 +BAZ plan-1 C3 0.020 +BAZ plan-1 C4 0.020 +BAZ plan-1 C5 0.020 +BAZ plan-1 C6 0.020 +BAZ plan-1 C7 0.020 +BAZ plan-1 H2 0.020 +BAZ plan-1 H3 0.020 +BAZ plan-1 H6 0.020 +BAZ plan-1 N3 0.020 +BAZ plan-1 N4 0.020 +BAZ plan-2 C3 0.020 +BAZ plan-2 C4 0.020 +BAZ plan-2 C5 0.020 +BAZ plan-2 C6 0.020 +BAZ plan-2 C8 0.020 +BAZ plan-2 C9 0.020 +BAZ plan-2 HN4 0.020 +BAZ plan-2 N3 0.020 +BAZ plan-2 N4 0.020 +BAZ plan-3 "C1'" 0.020 +BAZ plan-3 "C2'" 0.020 +BAZ plan-3 "C3'" 0.020 +BAZ plan-3 "C4'" 0.020 +BAZ plan-3 "C5'" 0.020 +BAZ plan-3 "C6'" 0.020 +BAZ plan-3 "C7'" 0.020 +BAZ plan-3 "H2'" 0.020 +BAZ plan-3 "H3'" 0.020 +BAZ plan-3 "H6'" 0.020 +BAZ plan-3 "N3'" 0.020 +BAZ plan-3 "N4'" 0.020 +BAZ plan-4 "C3'" 0.020 +BAZ plan-4 "C4'" 0.020 +BAZ plan-4 "C5'" 0.020 +BAZ plan-4 "C6'" 0.020 +BAZ plan-4 "C8'" 0.020 +BAZ plan-4 C9 0.020 +BAZ plan-4 "HN4'" 0.020 +BAZ plan-4 "N3'" 0.020 +BAZ plan-4 "N4'" 0.020 +BAZ plan-5 C1 0.020 +BAZ plan-5 C7 0.020 +BAZ plan-5 N1 0.020 +BAZ plan-5 N2 0.020 +BAZ plan-6 C7 0.020 +BAZ plan-6 HN21 0.020 +BAZ plan-6 HN22 0.020 +BAZ plan-6 N2 0.020 +BAZ plan-7 "C1'" 0.020 +BAZ plan-7 "C7'" 0.020 +BAZ plan-7 "N1'" 0.020 +BAZ plan-7 "N2'" 0.020 +BAZ plan-8 "C7'" 0.020 +BAZ plan-8 "H2'1" 0.020 +BAZ plan-8 "H2'2" 0.020 +BAZ plan-8 "N2'" 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +BAZ ring-1 C1 YES +BAZ ring-1 C2 YES +BAZ ring-1 C3 YES +BAZ ring-1 C4 YES +BAZ ring-1 C5 YES +BAZ ring-1 C6 YES +BAZ ring-2 C4 YES +BAZ ring-2 C5 YES +BAZ ring-2 N3 YES +BAZ ring-2 N4 YES +BAZ ring-2 C8 YES +BAZ ring-3 C1' YES +BAZ ring-3 C2' YES +BAZ ring-3 C3' YES +BAZ ring-3 C4' YES +BAZ ring-3 C5' YES +BAZ ring-3 C6' YES +BAZ ring-4 C4' YES +BAZ ring-4 C5' YES +BAZ ring-4 N3' YES +BAZ ring-4 N4' YES +BAZ ring-4 C8' YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BAZ acedrg 311 'dictionary generator' +BAZ 'acedrg_database' 12 'data source' +BAZ rdkit 2019.09.1 'Chemoinformatics tool' +BAZ servalcat 0.4.93 'optimization tool' +BAZ metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/BCB.cif b/b/BCB.cif index ab9424e56..35586ac19 100644 --- a/b/BCB.cif +++ b/b/BCB.cif @@ -7,156 +7,157 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BCB BCB 'BACTERIOCHLOROPHYLL B ' NON-POLYMER 138 66 . +BCB BCB "BACTERIOCHLOROPHYLL B" NON-POLYMER 137 65 . data_comp_BCB loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BCB O1D O O -0.500 117.148 65.308 22.799 -BCB CGD C C 0.000 116.056 65.280 22.190 -BCB O2D O O2 -0.500 114.973 65.176 22.807 -BCB CED C CH3 0.000 114.806 65.546 24.177 -BCB HED3 H H 0.000 115.461 64.972 24.781 -BCB HED2 H H 0.000 115.029 66.575 24.295 -BCB HED1 H H 0.000 113.805 65.366 24.473 -BCB CBD C CH1 0.000 116.163 65.323 20.654 -BCB HBD H H 0.000 117.151 65.644 20.297 -BCB CAD C CR5 0.000 115.766 63.930 20.162 -BCB OBD O O 0.000 116.274 62.920 20.650 -BCB C3D C CR55 0.000 114.618 64.080 19.308 -BCB C2D C CR5 0.000 113.727 63.438 18.511 -BCB CMD C CH3 0.000 113.605 61.967 18.246 -BCB HMD3 H H 0.000 112.663 61.625 18.588 -BCB HMD2 H H 0.000 113.690 61.789 17.206 -BCB HMD1 H H 0.000 114.376 61.453 18.757 -BCB C1D C CR5 0.000 112.863 64.484 17.994 -BCB CHD C C1 0.000 111.783 64.311 17.128 -BCB HHD H H 0.000 111.720 63.353 16.639 -BCB C4D C CR55 0.000 114.232 65.447 19.372 -BCB ND N NT 0.000 113.116 65.675 18.630 -BCB MG MG MG 0.000 111.923 67.271 18.899 -BCB NC N NR5 1.000 110.712 66.496 17.393 -BCB C4C C CR5 0.000 110.774 65.224 16.816 -BCB C3C C CR5 0.000 109.666 64.952 15.986 -BCB CAC C C1 0.000 109.522 63.891 15.095 -BCB HAC1 H H 0.000 110.269 63.115 15.094 -BCB CBC C CH3 0.000 108.361 63.778 14.126 -BCB HBC3 H H 0.000 107.450 63.744 14.666 -BCB HBC2 H H 0.000 108.356 64.618 13.480 -BCB HBC1 H H 0.000 108.463 62.893 13.552 -BCB C2C C CH1 0.000 108.794 66.156 16.114 -BCB H2C H H 0.000 108.531 66.549 15.122 -BCB CMC C CH3 0.000 107.539 65.777 16.888 -BCB HMC3 H H 0.000 107.813 65.353 17.819 -BCB HMC2 H H 0.000 106.952 66.643 17.054 -BCB HMC1 H H 0.000 106.980 65.072 16.330 -BCB C1C C CR5 0.000 109.619 67.159 16.877 -BCB CHC C C1 0.000 109.325 68.508 17.061 -BCB HHC H H 0.000 108.455 68.887 16.552 -BCB NB N NT 0.000 111.165 69.137 18.596 -BCB C4B C CR5 0.000 110.047 69.425 17.842 -BCB C3B C CR5 0.000 109.710 70.836 18.036 -BCB CAB C C 0.000 108.556 71.384 17.342 -BCB CBB C CH3 0.000 108.171 72.790 17.741 -BCB HBB3 H H 0.000 107.938 72.815 18.775 -BCB HBB2 H H 0.000 108.978 73.449 17.547 -BCB HBB1 H H 0.000 107.324 73.099 17.183 -BCB OBB O O 0.000 108.144 70.949 16.263 -BCB C2B C CR5 0.000 110.656 71.367 18.859 -BCB CMB C CH3 0.000 110.880 72.819 19.303 -BCB HMB3 H H 0.000 110.833 72.883 20.361 -BCB HMB2 H H 0.000 111.833 73.152 18.976 -BCB HMB1 H H 0.000 110.131 73.443 18.884 -BCB C1B C CR5 0.000 111.522 70.287 19.274 -BCB CHB C C1 0.000 112.554 70.422 20.190 -BCB HHB H H 0.000 112.670 71.394 20.638 -BCB CHA C CR5 0.000 115.019 66.229 20.171 -BCB C1A C C 0.000 114.679 67.536 20.521 -BCB NA N N 1.000 113.486 68.146 20.136 -BCB C4A C C 0.000 113.451 69.449 20.593 -BCB C3A C CH1 0.000 114.572 69.645 21.592 -BCB H3A H H 0.000 115.056 70.624 21.471 -BCB CMA C CH3 0.000 113.970 69.482 22.992 -BCB HMA3 H H 0.000 113.446 68.563 23.048 -BCB HMA2 H H 0.000 114.745 69.489 23.715 -BCB HMA1 H H 0.000 113.301 70.281 23.186 -BCB C2A C CH1 0.000 115.517 68.524 21.304 -BCB H2A H H 0.000 115.873 68.070 22.240 -BCB CAA C CH2 0.000 116.700 69.030 20.468 -BCB HAA1 H H 0.000 117.414 68.210 20.362 -BCB HAA2 H H 0.000 117.170 69.852 21.011 -BCB CBA C CH2 0.000 116.273 69.506 19.104 -BCB HBA1 H H 0.000 115.460 70.220 19.251 -BCB HBA2 H H 0.000 115.898 68.636 18.561 -BCB CGA C C 0.000 117.364 70.149 18.321 -BCB O1A O O -0.500 118.475 70.383 18.847 -BCB O2A O O2 -0.500 117.144 70.480 17.135 -BCB C1 C CH2 0.000 118.160 71.280 16.358 -BCB H11 H H 0.000 117.997 71.151 15.286 -BCB H12 H H 0.000 119.169 70.951 16.613 -BCB C2 C C1 0.000 118.006 72.652 16.701 -BCB H2 H H 0.000 117.044 73.112 16.551 -BCB C3 C C 0.000 119.038 73.432 17.222 -BCB C4 C CH3 0.000 120.475 72.975 17.510 -BCB H43 H H 0.000 120.467 72.182 18.216 -BCB H42 H H 0.000 120.933 72.636 16.614 -BCB H41 H H 0.000 121.039 73.784 17.903 -BCB C5 C CH2 0.000 118.861 74.876 17.615 -BCB H51 H H 0.000 118.020 75.306 17.066 -BCB H52 H H 0.000 119.770 75.434 17.381 -BCB C6 C CH2 0.000 118.592 74.952 19.079 -BCB H61 H H 0.000 118.792 75.968 19.426 -BCB H62 H H 0.000 119.251 74.254 19.600 -BCB C7 C CH2 0.000 117.157 74.596 19.363 -BCB H71 H H 0.000 116.942 73.650 18.861 -BCB H72 H H 0.000 116.528 75.382 18.941 -BCB C8 C CH1 0.000 116.870 74.459 20.851 -BCB H8 H H 0.000 117.117 75.399 21.365 -BCB C9 C CH3 0.000 117.683 73.328 21.436 -BCB H93 H H 0.000 117.429 72.425 20.947 -BCB H92 H H 0.000 118.712 73.529 21.298 -BCB H91 H H 0.000 117.473 73.244 22.469 -BCB C10 C CH2 0.000 115.399 74.154 21.021 -BCB H101 H H 0.000 115.189 73.215 20.505 -BCB H102 H H 0.000 114.833 74.961 20.551 -BCB C11 C CH2 0.000 115.003 74.035 22.451 -BCB H111 H H 0.000 115.451 74.843 23.032 -BCB H112 H H 0.000 115.332 73.074 22.852 -BCB C12 C CH2 0.000 113.519 74.127 22.532 -BCB H121 H H 0.000 113.117 73.215 22.086 -BCB H122 H H 0.000 113.218 74.988 21.931 -BCB C13 C CH1 0.000 112.983 74.281 23.945 -BCB H13 H H 0.000 113.257 75.238 24.412 -BCB C14 C CH3 0.000 113.393 73.090 24.753 -BCB H143 H H 0.000 112.995 72.217 24.310 -BCB H142 H H 0.000 114.448 73.032 24.774 -BCB H141 H H 0.000 113.021 73.194 25.737 -BCB C15 C CH2 0.000 111.489 74.145 23.685 -BCB H151 H H 0.000 111.235 73.090 23.803 -BCB H152 H H 0.000 111.312 74.447 22.651 -BCB C16 C CH2 0.000 110.643 74.966 24.595 -BCB H161 H H 0.000 111.045 74.915 25.609 -BCB H162 H H 0.000 109.622 74.578 24.590 -BCB C17 C CH2 0.000 110.641 76.381 24.130 -BCB H171 H H 0.000 109.958 76.452 23.281 -BCB H172 H H 0.000 111.654 76.625 23.802 -BCB C18 C CH1 0.000 110.209 77.354 25.212 -BCB H18 H H 0.000 110.833 77.188 26.101 -BCB C20 C CH3 0.000 110.422 78.782 24.731 -BCB H203 H H 0.000 111.447 78.931 24.514 -BCB H202 H H 0.000 109.848 78.949 23.857 -BCB H201 H H 0.000 110.119 79.458 25.488 -BCB C19 C CH3 0.000 108.759 77.104 25.587 -BCB H193 H H 0.000 108.147 77.237 24.734 -BCB H192 H H 0.000 108.654 76.114 25.947 -BCB H191 H H 0.000 108.468 77.787 26.341 +BCB MG MG MG MG 2.00 112.074 67.368 18.697 +BCB CHA CHA C CR5 0 114.971 66.239 20.250 +BCB CHB CHB C C1 0 112.568 70.409 20.191 +BCB CHC CHC C C1 0 109.345 68.481 17.048 +BCB CHD CHD C C1 0 111.584 64.172 17.274 +BCB NA NA N NRD5 1 113.554 68.176 20.032 +BCB C1A C1A C CR5 0 114.714 67.582 20.501 +BCB C2A C2A C CH1 0 115.624 68.574 21.213 +BCB C3A C3A C CH1 0 114.588 69.684 21.585 +BCB C4A C4A C CR5 0 113.504 69.426 20.543 +BCB CMA CMA C CH3 0 114.075 69.595 23.028 +BCB CAA CAA C CH2 0 116.862 69.059 20.419 +BCB CBA CBA C CH2 0 116.694 69.271 18.908 +BCB CGA CGA C C 0 117.817 70.009 18.223 +BCB O1A O1A O O 0 118.951 70.112 18.645 +BCB O2A O2A O O 0 117.398 70.544 17.052 +BCB NB NB N NRD5 -1 111.080 69.213 18.644 +BCB C1B C1B C CR5 0 111.458 70.358 19.263 +BCB C2B C2B C CR5 0 110.638 71.407 18.854 +BCB C3B C3B C CR5 0 109.723 70.910 17.889 +BCB C4B C4B C CR5 0 109.997 69.516 17.828 +BCB CMB CMB C CH3 0 110.786 72.842 19.281 +BCB CAB CAB C C 0 108.602 71.553 17.177 +BCB OBB OBB O O 0 108.311 71.225 16.030 +BCB CBB CBB C CH3 0 107.672 72.503 17.879 +BCB NC NC N NRD5 1 110.665 66.451 17.401 +BCB C1C C1C C CR5 0 109.634 67.121 16.908 +BCB C2C C2C C CH1 0 108.710 66.172 16.181 +BCB C3C C3C C CR5 0 109.654 65.017 15.910 +BCB C4C C4C C CR5 0 110.644 65.128 16.886 +BCB CMC CMC C CH3 0 107.465 65.792 16.990 +BCB CAC CAC C C1 0 109.537 64.065 14.961 +BCB CBC CBC C CH3 0 108.474 63.827 13.932 +BCB ND ND N NRD5 -1 113.011 65.541 18.698 +BCB C1D C1D C CR5 0 112.719 64.327 18.102 +BCB C2D C2D C CR5 0 113.722 63.392 18.454 +BCB C3D C3D C CR55 0 114.630 64.080 19.299 +BCB C4D C4D C CR55 0 114.162 65.376 19.423 +BCB CMD CMD C CH3 0 113.844 61.958 18.054 +BCB CAD CAD C CR5 0 115.863 63.958 20.084 +BCB OBD OBD O O 0 116.614 63.005 20.240 +BCB CBD CBD C CH1 0 116.102 65.362 20.771 +BCB CGD CGD C C 0 116.079 65.187 22.282 +BCB O1D O1D O O 0 117.021 65.436 22.987 +BCB O2D O2D O O 0 114.891 64.726 22.718 +BCB CED CED C CH3 0 114.718 64.507 24.143 +BCB C1 C1 C CH2 0 118.237 71.285 16.123 +BCB C2 C2 C C1 0 118.285 72.735 16.516 +BCB C3 C3 C C 0 119.251 73.448 17.122 +BCB C4 C4 C CH3 0 120.617 72.961 17.561 +BCB C5 C5 C CH2 0 118.995 74.921 17.410 +BCB C6 C6 C CH2 0 118.483 75.263 18.821 +BCB C7 C7 C CH2 0 117.037 74.811 19.175 +BCB C8 C8 C CH1 0 116.764 74.335 20.636 +BCB C9 C9 C CH3 0 117.531 73.031 21.009 +BCB C10 C10 C CH2 0 115.233 74.206 20.905 +BCB C11 C11 C CH2 0 114.773 74.373 22.369 +BCB C12 C12 C CH2 0 113.381 73.781 22.671 +BCB C13 C13 C CH1 0 112.828 74.034 24.106 +BCB C14 C14 C CH3 0 113.469 73.099 25.164 +BCB C15 C15 C CH2 0 111.265 74.030 24.205 +BCB C16 C16 C CH2 0 110.648 75.184 25.022 +BCB C17 C17 C CH2 0 110.446 76.521 24.279 +BCB C18 C18 C CH1 0 110.106 77.753 25.150 +BCB C19 C19 C CH3 0 108.599 77.890 25.453 +BCB C20 C20 C CH3 0 110.670 79.060 24.554 +BCB HHB HHB H H 0 112.659 71.235 20.639 +BCB HHC HHC H H 0 108.591 68.787 16.570 +BCB HHD HHD H H 0 111.434 63.288 16.959 +BCB H2A H2A H H 0 115.975 68.147 22.038 +BCB H3A H3A H H 0 114.956 70.601 21.479 +BCB HMA1 HMA1 H H 0 113.435 70.311 23.194 +BCB HMA2 HMA2 H H 0 114.821 69.684 23.652 +BCB HMA3 HMA3 H H 0 113.636 68.736 23.173 +BCB HAA1 HAA1 H H 0 117.582 68.401 20.555 +BCB HAA2 HAA2 H H 0 117.172 69.908 20.815 +BCB HBA1 HBA1 H H 0 115.859 69.762 18.749 +BCB HBA2 HBA2 H H 0 116.598 68.393 18.480 +BCB HMB1 HMB1 H H 0 110.459 73.427 18.580 +BCB HMB2 HMB2 H H 0 111.721 73.045 19.445 +BCB HMB3 HMB3 H H 0 110.276 72.995 20.093 +BCB HBB1 HBB1 H H 0 107.756 72.392 18.836 +BCB HBB2 HBB2 H H 0 106.761 72.317 17.614 +BCB HBB3 HBB3 H H 0 107.898 73.412 17.640 +BCB H2C H2C H H 0 108.405 66.568 15.329 +BCB HMC1 HMC1 H H 0 106.913 65.185 16.466 +BCB HMC2 HMC2 H H 0 106.957 66.595 17.198 +BCB HMC3 HMC3 H H 0 107.737 65.355 17.815 +BCB HAC1 HAC1 H H 0 110.257 63.445 14.929 +BCB HBC1 HBC1 H H 0 107.723 64.428 14.030 +BCB HBC2 HBC2 H H 0 108.151 62.918 14.007 +BCB HBC3 HBC3 H H 0 108.850 63.947 13.048 +BCB HMD1 HMD1 H H 0 114.780 61.696 18.066 +BCB HMD2 HMD2 H H 0 113.487 61.839 17.157 +BCB HMD3 HMD3 H H 0 113.344 61.403 18.676 +BCB HBD HBD H H 0 116.977 65.759 20.513 +BCB HED1 HED1 H H 0 115.368 63.855 24.451 +BCB HED2 HED2 H H 0 113.821 64.176 24.312 +BCB HED3 HED3 H H 0 114.849 65.345 24.616 +BCB H11 H11 H H 0 117.858 71.208 15.221 +BCB H12 H12 H H 0 119.135 70.896 16.110 +BCB H2 H2 H H 0 117.492 73.197 16.293 +BCB H41 H41 H H 0 120.696 72.007 17.433 +BCB H42 H42 H H 0 120.751 73.161 18.501 +BCB H43 H43 H H 0 121.303 73.407 17.041 +BCB H51 H51 H H 0 118.347 75.265 16.764 +BCB H52 H52 H H 0 119.825 75.418 17.266 +BCB H61 H61 H H 0 118.529 76.239 18.915 +BCB H62 H62 H H 0 119.118 74.886 19.466 +BCB H71 H71 H H 0 116.775 74.086 18.567 +BCB H72 H72 H H 0 116.445 75.570 18.983 +BCB H8 H8 H H 0 117.102 75.062 21.224 +BCB H91 H91 H H 0 117.303 72.759 21.914 +BCB H92 H92 H H 0 118.488 73.184 20.959 +BCB H93 H93 H H 0 117.287 72.320 20.391 +BCB H101 H101 H H 0 114.934 73.327 20.583 +BCB H102 H102 H H 0 114.759 74.882 20.372 +BCB H111 H111 H H 0 114.760 75.333 22.583 +BCB H112 H112 H H 0 115.429 73.949 22.964 +BCB H121 H121 H H 0 113.417 72.812 22.512 +BCB H122 H122 H H 0 112.749 74.157 22.019 +BCB H13 H13 H H 0 113.113 74.961 24.330 +BCB H141 H141 H H 0 113.116 73.308 26.046 +BCB H142 H142 H H 0 114.434 73.220 25.172 +BCB H143 H143 H H 0 113.264 72.173 24.949 +BCB H151 H151 H H 0 110.973 73.183 24.610 +BCB H152 H152 H H 0 110.883 74.058 23.300 +BCB H161 H161 H H 0 111.214 75.346 25.810 +BCB H162 H162 H H 0 109.774 74.887 25.357 +BCB H171 H171 H H 0 109.730 76.396 23.618 +BCB H172 H172 H H 0 111.268 76.712 23.776 +BCB H18 H18 H H 0 110.559 77.630 26.024 +BCB H191 H191 H H 0 108.447 78.657 26.032 +BCB H192 H192 H H 0 108.283 77.086 25.899 +BCB H193 H193 H H 0 108.107 78.011 24.622 +BCB H201 H201 H H 0 110.268 79.226 23.684 +BCB H202 H202 H H 0 111.634 78.982 24.452 +BCB H203 H203 H H 0 110.473 79.805 25.148 loop_ _chem_comp_tree.comp_id @@ -164,309 +165,452 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -BCB O1D n/a CGD START -BCB CGD O1D CBD . -BCB O2D CGD CED . -BCB CED O2D HED1 . -BCB HED3 CED . . -BCB HED2 CED . . -BCB HED1 CED . . -BCB CBD CGD CHA . -BCB HBD CBD . . -BCB CAD CBD C3D . -BCB OBD CAD . . -BCB C3D CAD C4D . -BCB C2D C3D C1D . -BCB CMD C2D HMD1 . -BCB HMD3 CMD . . -BCB HMD2 CMD . . -BCB HMD1 CMD . . -BCB C1D C2D CHD . -BCB CHD C1D HHD . -BCB HHD CHD . . -BCB C4D C3D ND . -BCB ND C4D MG . -BCB MG ND NB . -BCB NC MG C4C . -BCB C4C NC C3C . -BCB C3C C4C C2C . -BCB CAC C3C CBC . -BCB HAC1 CAC . . -BCB CBC CAC HBC1 . -BCB HBC3 CBC . . -BCB HBC2 CBC . . -BCB HBC1 CBC . . -BCB C2C C3C C1C . -BCB H2C C2C . . -BCB CMC C2C HMC1 . -BCB HMC3 CMC . . -BCB HMC2 CMC . . -BCB HMC1 CMC . . -BCB C1C C2C CHC . -BCB CHC C1C HHC . -BCB HHC CHC . . -BCB NB MG C4B . -BCB C4B NB C3B . -BCB C3B C4B C2B . -BCB CAB C3B OBB . -BCB CBB CAB HBB1 . -BCB HBB3 CBB . . -BCB HBB2 CBB . . -BCB HBB1 CBB . . -BCB OBB CAB . . -BCB C2B C3B C1B . -BCB CMB C2B HMB1 . -BCB HMB3 CMB . . -BCB HMB2 CMB . . -BCB HMB1 CMB . . -BCB C1B C2B CHB . -BCB CHB C1B HHB . -BCB HHB CHB . . -BCB CHA CBD C1A . -BCB C1A CHA NA . -BCB NA C1A C4A . -BCB C4A NA C3A . -BCB C3A C4A C2A . -BCB H3A C3A . . -BCB CMA C3A HMA1 . -BCB HMA3 CMA . . -BCB HMA2 CMA . . -BCB HMA1 CMA . . -BCB C2A C3A CAA . -BCB H2A C2A . . -BCB CAA C2A CBA . -BCB HAA1 CAA . . -BCB HAA2 CAA . . -BCB CBA CAA CGA . -BCB HBA1 CBA . . -BCB HBA2 CBA . . -BCB CGA CBA O2A . -BCB O1A CGA . . -BCB O2A CGA C1 . -BCB C1 O2A C2 . -BCB H11 C1 . . -BCB H12 C1 . . -BCB C2 C1 C3 . -BCB H2 C2 . . -BCB C3 C2 C5 . -BCB C4 C3 H41 . -BCB H43 C4 . . -BCB H42 C4 . . -BCB H41 C4 . . -BCB C5 C3 C6 . -BCB H51 C5 . . -BCB H52 C5 . . -BCB C6 C5 C7 . -BCB H61 C6 . . -BCB H62 C6 . . -BCB C7 C6 C8 . -BCB H71 C7 . . -BCB H72 C7 . . -BCB C8 C7 C10 . -BCB H8 C8 . . -BCB C9 C8 H91 . -BCB H93 C9 . . -BCB H92 C9 . . -BCB H91 C9 . . -BCB C10 C8 C11 . -BCB H101 C10 . . -BCB H102 C10 . . -BCB C11 C10 C12 . -BCB H111 C11 . . -BCB H112 C11 . . -BCB C12 C11 C13 . -BCB H121 C12 . . -BCB H122 C12 . . -BCB C13 C12 C15 . -BCB H13 C13 . . -BCB C14 C13 H141 . -BCB H143 C14 . . -BCB H142 C14 . . -BCB H141 C14 . . -BCB C15 C13 C16 . -BCB H151 C15 . . -BCB H152 C15 . . -BCB C16 C15 C17 . -BCB H161 C16 . . -BCB H162 C16 . . -BCB C17 C16 C18 . -BCB H171 C17 . . -BCB H172 C17 . . -BCB C18 C17 C19 . -BCB H18 C18 . . -BCB C20 C18 H201 . -BCB H203 C20 . . -BCB H202 C20 . . -BCB H201 C20 . . -BCB C19 C18 H191 . -BCB H193 C19 . . -BCB H192 C19 . . -BCB H191 C19 . END -BCB MG NA . ADD -BCB CHA C4D . ADD -BCB CHB C4A . ADD -BCB CHC C4B . ADD -BCB CHD C4C . ADD -BCB C1A C2A . ADD -BCB NB C1B . ADD -BCB NC C1C . ADD -BCB ND C1D . ADD +BCB O1D n/a CGD START +BCB CGD O1D CBD . +BCB O2D CGD CED . +BCB CED O2D HED1 . +BCB HED3 CED . . +BCB HED2 CED . . +BCB HED1 CED . . +BCB CBD CGD CHA . +BCB HBD CBD . . +BCB CAD CBD C3D . +BCB OBD CAD . . +BCB C3D CAD C4D . +BCB C2D C3D C1D . +BCB CMD C2D HMD1 . +BCB HMD3 CMD . . +BCB HMD2 CMD . . +BCB HMD1 CMD . . +BCB C1D C2D CHD . +BCB CHD C1D HHD . +BCB HHD CHD . . +BCB C4D C3D ND . +BCB ND C4D MG . +BCB MG ND NB . +BCB NC MG C4C . +BCB C4C NC C3C . +BCB C3C C4C C2C . +BCB CAC C3C CBC . +BCB HAC1 CAC . . +BCB CBC CAC HBC1 . +BCB HBC3 CBC . . +BCB HBC2 CBC . . +BCB HBC1 CBC . . +BCB C2C C3C C1C . +BCB H2C C2C . . +BCB CMC C2C HMC1 . +BCB HMC3 CMC . . +BCB HMC2 CMC . . +BCB HMC1 CMC . . +BCB C1C C2C CHC . +BCB CHC C1C HHC . +BCB HHC CHC . . +BCB NB MG C4B . +BCB C4B NB C3B . +BCB C3B C4B C2B . +BCB CAB C3B OBB . +BCB CBB CAB HBB1 . +BCB HBB3 CBB . . +BCB HBB2 CBB . . +BCB HBB1 CBB . . +BCB OBB CAB . . +BCB C2B C3B C1B . +BCB CMB C2B HMB1 . +BCB HMB3 CMB . . +BCB HMB2 CMB . . +BCB HMB1 CMB . . +BCB C1B C2B CHB . +BCB CHB C1B HHB . +BCB HHB CHB . . +BCB CHA CBD C1A . +BCB C1A CHA NA . +BCB NA C1A C4A . +BCB C4A NA C3A . +BCB C3A C4A C2A . +BCB H3A C3A . . +BCB CMA C3A HMA1 . +BCB HMA3 CMA . . +BCB HMA2 CMA . . +BCB HMA1 CMA . . +BCB C2A C3A CAA . +BCB H2A C2A . . +BCB CAA C2A CBA . +BCB HAA1 CAA . . +BCB HAA2 CAA . . +BCB CBA CAA CGA . +BCB HBA1 CBA . . +BCB HBA2 CBA . . +BCB CGA CBA O2A . +BCB O1A CGA . . +BCB O2A CGA C1 . +BCB C1 O2A C2 . +BCB H11 C1 . . +BCB H12 C1 . . +BCB C2 C1 C3 . +BCB H2 C2 . . +BCB C3 C2 C5 . +BCB C4 C3 H41 . +BCB H43 C4 . . +BCB H42 C4 . . +BCB H41 C4 . . +BCB C5 C3 C6 . +BCB H51 C5 . . +BCB H52 C5 . . +BCB C6 C5 C7 . +BCB H61 C6 . . +BCB H62 C6 . . +BCB C7 C6 C8 . +BCB H71 C7 . . +BCB H72 C7 . . +BCB C8 C7 C10 . +BCB H8 C8 . . +BCB C9 C8 H91 . +BCB H93 C9 . . +BCB H92 C9 . . +BCB H91 C9 . . +BCB C10 C8 C11 . +BCB H101 C10 . . +BCB H102 C10 . . +BCB C11 C10 C12 . +BCB H111 C11 . . +BCB H112 C11 . . +BCB C12 C11 C13 . +BCB H121 C12 . . +BCB H122 C12 . . +BCB C13 C12 C15 . +BCB H13 C13 . . +BCB C14 C13 H141 . +BCB H143 C14 . . +BCB H142 C14 . . +BCB H141 C14 . . +BCB C15 C13 C16 . +BCB H151 C15 . . +BCB H152 C15 . . +BCB C16 C15 C17 . +BCB H161 C16 . . +BCB H162 C16 . . +BCB C17 C16 C18 . +BCB H171 C17 . . +BCB H172 C17 . . +BCB C18 C17 C19 . +BCB H18 C18 . . +BCB C20 C18 H201 . +BCB H203 C20 . . +BCB H202 C20 . . +BCB H201 C20 . . +BCB C19 C18 H191 . +BCB H193 C19 . . +BCB H192 C19 . . +BCB H191 C19 . END +BCB MG NA . ADD +BCB CHA C4D . ADD +BCB CHB C4A . ADD +BCB CHC C4B . ADD +BCB CHD C4C . ADD +BCB C1A C2A . ADD +BCB NB C1B . ADD +BCB NC C1C . ADD +BCB ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +BCB CHA C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]CH){1|H<1>,1|O<1>,2|C<4>,3|C<3>} +BCB CHB C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +BCB CHC C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +BCB CHD C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +BCB NA N[5](C[5]C[5]2)(C[5]C[5]C){1|C<3>,2|H<1>,3|C<4>} +BCB C1A C[5](C[5]C[5,5a]C[5])(C[5]C[5]CH)(N[5]C[5]){1|C<4>,1|N<2>,2|H<1>,4|C<3>} +BCB C2A C[5](C[5]C[5]N[5])(C[5]C[5]CH)(CCHH)(H){1|C<4>,2|C<3>} +BCB C3A C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H){1|C<3>} +BCB C4A C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +BCB CMA C(C[5]C[5]2H)(H)3 +BCB CAA C(C[5]C[5]2H)(CCHH)(H)2 +BCB CBA C(CC[5]HH)(COO)(H)2 +BCB CGA C(CCHH)(OC)(O) +BCB O1A O(CCO) +BCB O2A O(CCHH)(CCO) +BCB NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +BCB C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){2|C<3>} +BCB C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +BCB C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO){1|C<3>} +BCB C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +BCB CMB C(C[5a]C[5a]2)(H)3 +BCB CAB C(C[5a]C[5a]2)(CH3)(O) +BCB OBB O(CC[5a]C) +BCB CBB C(CC[5a]O)(H)3 +BCB NC N[5](C[5]C[5]C)2{1|C<3>,1|C<4>,1|H<1>} +BCB C1C C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){2|C<3>} +BCB C2C C[5](C[5]C[5]C)(C[5]N[5]C)(CH3)(H){1|C<3>} +BCB C3C C[5](C[5]C[5]CH)(C[5]N[5]C)(CCH){1|C<3>} +BCB C4C C[5](C[5]C[5]C)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +BCB CMC C(C[5]C[5]2H)(H)3 +BCB CAC C(C[5]C[5]2)(CH3)(H) +BCB CBC C(CC[5]H)(H)3 +BCB ND N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +BCB C1D C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5]H){2|C<3>} +BCB C2D C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} +BCB C3D C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){1|H<1>,3|C<3>} +BCB C4D C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a])(C[5]C[5]2){1|H<1>,1|N<2>,1|O<1>,2|C<3>,2|C<4>} +BCB CMD C(C[5a]C[5,5a]C[5a])(H)3 +BCB CAD C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(O){1|C<4>,1|N<2>,2|C<3>} +BCB OBD O(C[5]C[5,5a]C[5]) +BCB CBD C[5](C[5]C[5,5a]C[5])(C[5]C[5,5a]O)(COO)(H){1|C<3>,1|C<4>,2|N<2>} +BCB CGD C(C[5]C[5]2H)(OC)(O) +BCB O1D O(CC[5]O) +BCB O2D O(CC[5]O)(CH3) +BCB CED C(OC)(H)3 +BCB C1 C(CCH)(OC)(H)2 +BCB C2 C(CHHO)(CCC)(H) +BCB C3 C(CCHH)(CH3)(CCH) +BCB C4 C(CCC)(H)3 +BCB C5 C(CCHH)(CCC)(H)2 +BCB C6 C(CCHH)2(H)2 +BCB C7 C(CCCH)(CCHH)(H)2 +BCB C8 C(CCHH)2(CH3)(H) +BCB C9 C(CCCH)(H)3 +BCB C10 C(CCCH)(CCHH)(H)2 +BCB C11 C(CCHH)2(H)2 +BCB C12 C(CCCH)(CCHH)(H)2 +BCB C13 C(CCHH)2(CH3)(H) +BCB C14 C(CCCH)(H)3 +BCB C15 C(CCCH)(CCHH)(H)2 +BCB C16 C(CCHH)2(H)2 +BCB C17 C(CCCH)(CCHH)(H)2 +BCB C18 C(CCHH)(CH3)2(H) +BCB C19 C(CCCH)(H)3 +BCB C20 C(CCCH)(H)3 +BCB HHB H(CC[5a]C[5]) +BCB HHC H(CC[5a]C[5]) +BCB HHD H(CC[5a]C[5]) +BCB H2A H(C[5]C[5]2C) +BCB H3A H(C[5]C[5]2C) +BCB HMA1 H(CC[5]HH) +BCB HMA2 H(CC[5]HH) +BCB HMA3 H(CC[5]HH) +BCB HAA1 H(CC[5]CH) +BCB HAA2 H(CC[5]CH) +BCB HBA1 H(CCCH) +BCB HBA2 H(CCCH) +BCB HMB1 H(CC[5a]HH) +BCB HMB2 H(CC[5a]HH) +BCB HMB3 H(CC[5a]HH) +BCB HBB1 H(CCHH) +BCB HBB2 H(CCHH) +BCB HBB3 H(CCHH) +BCB H2C H(C[5]C[5]2C) +BCB HMC1 H(CC[5]HH) +BCB HMC2 H(CC[5]HH) +BCB HMC3 H(CC[5]HH) +BCB HAC1 H(CC[5]C) +BCB HBC1 H(CCHH) +BCB HBC2 H(CCHH) +BCB HBC3 H(CCHH) +BCB HMD1 H(CC[5a]HH) +BCB HMD2 H(CC[5a]HH) +BCB HMD3 H(CC[5a]HH) +BCB HBD H(C[5]C[5]2C) +BCB HED1 H(CHHO) +BCB HED2 H(CHHO) +BCB HED3 H(CHHO) +BCB H11 H(CCHO) +BCB H12 H(CCHO) +BCB H2 H(CCC) +BCB H41 H(CCHH) +BCB H42 H(CCHH) +BCB H43 H(CCHH) +BCB H51 H(CCCH) +BCB H52 H(CCCH) +BCB H61 H(CCCH) +BCB H62 H(CCCH) +BCB H71 H(CCCH) +BCB H72 H(CCCH) +BCB H8 H(CC3) +BCB H91 H(CCHH) +BCB H92 H(CCHH) +BCB H93 H(CCHH) +BCB H101 H(CCCH) +BCB H102 H(CCCH) +BCB H111 H(CCCH) +BCB H112 H(CCCH) +BCB H121 H(CCCH) +BCB H122 H(CCCH) +BCB H13 H(CC3) +BCB H141 H(CCHH) +BCB H142 H(CCHH) +BCB H143 H(CCHH) +BCB H151 H(CCCH) +BCB H152 H(CCCH) +BCB H161 H(CCCH) +BCB H162 H(CCCH) +BCB H171 H(CCCH) +BCB H172 H(CCCH) +BCB H18 H(CC3) +BCB H191 H(CCHH) +BCB H192 H(CCHH) +BCB H193 H(CCHH) +BCB H201 H(CCHH) +BCB H202 H(CCHH) +BCB H203 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BCB MG NA single 1.955 0.020 1.955 0.020 -BCB NB MG single 2.045 0.020 2.045 0.020 -BCB NC MG single 2.035 0.020 2.035 0.020 -BCB MG ND single 2.045 0.020 2.045 0.020 -BCB C1A CHA single 1.490 0.020 1.490 0.020 -BCB CHA C4D double 1.490 0.020 1.490 0.020 -BCB CHA CBD single 1.480 0.020 1.480 0.020 -BCB CHB C4A double 1.340 0.020 1.340 0.020 -BCB CHB C1B single 1.483 0.020 1.483 0.020 -BCB HHB CHB single 1.082 0.013 0.975 0.010 -BCB CHC C4B single 1.483 0.020 1.483 0.020 -BCB CHC C1C double 1.483 0.020 1.483 0.020 -BCB HHC CHC single 1.082 0.013 0.975 0.010 -BCB CHD C4C single 1.483 0.020 1.483 0.020 -BCB CHD C1D double 1.483 0.020 1.483 0.020 -BCB HHD CHD single 1.082 0.013 0.975 0.010 -BCB NA C1A double 1.260 0.020 1.260 0.020 -BCB C4A NA single 1.330 0.020 1.330 0.020 -BCB C1A C2A single 1.500 0.020 1.500 0.020 -BCB C2A C3A single 1.524 0.020 1.524 0.020 -BCB CAA C2A single 1.524 0.020 1.524 0.020 -BCB H2A C2A single 1.089 0.010 0.989 0.005 -BCB C3A C4A single 1.500 0.020 1.500 0.020 -BCB CMA C3A single 1.524 0.020 1.524 0.020 -BCB H3A C3A single 1.089 0.010 0.989 0.005 -BCB HMA1 CMA single 1.089 0.010 0.989 0.005 -BCB HMA2 CMA single 1.089 0.010 0.989 0.005 -BCB HMA3 CMA single 1.089 0.010 0.989 0.005 -BCB CBA CAA single 1.524 0.020 1.524 0.020 -BCB HAA1 CAA single 1.089 0.010 0.989 0.005 -BCB HAA2 CAA single 1.089 0.010 0.989 0.005 -BCB CGA CBA single 1.510 0.020 1.510 0.020 -BCB HBA1 CBA single 1.089 0.010 0.989 0.005 -BCB HBA2 CBA single 1.089 0.010 0.989 0.005 -BCB O1A CGA deloc 1.220 0.020 1.220 0.020 -BCB O2A CGA deloc 1.454 0.020 1.454 0.020 -BCB C1 O2A single 1.426 0.020 1.426 0.020 -BCB NB C1B single 1.455 0.020 1.455 0.020 -BCB C4B NB single 1.455 0.020 1.455 0.020 -BCB C1B C2B double 1.490 0.020 1.490 0.020 -BCB C2B C3B single 1.490 0.020 1.490 0.020 -BCB CMB C2B single 1.506 0.020 1.506 0.020 -BCB C3B C4B double 1.490 0.020 1.490 0.020 -BCB CAB C3B single 1.490 0.020 1.490 0.020 -BCB HMB1 CMB single 1.089 0.010 0.989 0.005 -BCB HMB2 CMB single 1.089 0.010 0.989 0.005 -BCB HMB3 CMB single 1.089 0.010 0.989 0.005 -BCB OBB CAB double 1.220 0.020 1.220 0.020 -BCB CBB CAB single 1.500 0.020 1.500 0.020 -BCB HBB1 CBB single 1.089 0.010 0.989 0.005 -BCB HBB2 CBB single 1.089 0.010 0.989 0.005 -BCB HBB3 CBB single 1.089 0.010 0.989 0.005 -BCB NC C1C single 1.337 0.020 1.337 0.020 -BCB C4C NC double 1.337 0.020 1.337 0.020 -BCB C1C C2C single 1.480 0.020 1.480 0.020 -BCB C2C C3C single 1.480 0.020 1.480 0.020 -BCB CMC C2C single 1.524 0.020 1.524 0.020 -BCB C3C C4C single 1.490 0.020 1.490 0.020 -BCB CAC C3C double 1.483 0.020 1.483 0.020 -BCB HMC1 CMC single 1.089 0.010 0.989 0.005 -BCB HMC2 CMC single 1.089 0.010 0.989 0.005 -BCB HMC3 CMC single 1.089 0.010 0.989 0.005 -BCB CBC CAC single 1.510 0.020 1.510 0.020 -BCB HAC1 CAC single 1.082 0.013 0.975 0.010 -BCB HBC1 CBC single 1.089 0.010 0.989 0.005 -BCB HBC2 CBC single 1.089 0.010 0.989 0.005 -BCB HBC3 CBC single 1.089 0.010 0.989 0.005 -BCB ND C1D single 1.455 0.020 1.455 0.020 -BCB ND C4D single 1.405 0.020 1.405 0.020 -BCB C1D C2D single 1.490 0.020 1.490 0.020 -BCB C2D C3D double 1.490 0.020 1.490 0.020 -BCB CMD C2D single 1.506 0.020 1.506 0.020 -BCB C4D C3D single 1.390 0.020 1.390 0.020 -BCB C3D CAD single 1.490 0.020 1.490 0.020 -BCB HMD1 CMD single 1.089 0.010 0.989 0.005 -BCB HMD2 CMD single 1.089 0.010 0.989 0.005 -BCB HMD3 CMD single 1.089 0.010 0.989 0.005 -BCB OBD CAD double 1.285 0.020 1.285 0.020 -BCB CAD CBD single 1.480 0.020 1.480 0.020 -BCB CBD CGD single 1.500 0.020 1.500 0.020 -BCB HBD CBD single 1.089 0.010 0.989 0.005 -BCB CGD O1D deloc 1.220 0.020 1.220 0.020 -BCB O2D CGD deloc 1.454 0.020 1.454 0.020 -BCB CED O2D single 1.426 0.020 1.426 0.020 -BCB HED1 CED single 1.089 0.010 0.989 0.005 -BCB HED2 CED single 1.089 0.010 0.989 0.005 -BCB HED3 CED single 1.089 0.010 0.989 0.005 -BCB C2 C1 single 1.510 0.020 1.510 0.020 -BCB H11 C1 single 1.089 0.010 0.989 0.005 -BCB H12 C1 single 1.089 0.010 0.989 0.005 -BCB C3 C2 double 1.340 0.020 1.340 0.020 -BCB H2 C2 single 1.082 0.013 0.975 0.010 -BCB C4 C3 single 1.500 0.020 1.500 0.020 -BCB C5 C3 single 1.510 0.020 1.510 0.020 -BCB H41 C4 single 1.089 0.010 0.989 0.005 -BCB H42 C4 single 1.089 0.010 0.989 0.005 -BCB H43 C4 single 1.089 0.010 0.989 0.005 -BCB C6 C5 single 1.524 0.020 1.524 0.020 -BCB H51 C5 single 1.089 0.010 0.989 0.005 -BCB H52 C5 single 1.089 0.010 0.989 0.005 -BCB C7 C6 single 1.524 0.020 1.524 0.020 -BCB H61 C6 single 1.089 0.010 0.989 0.005 -BCB H62 C6 single 1.089 0.010 0.989 0.005 -BCB C8 C7 single 1.524 0.020 1.524 0.020 -BCB H71 C7 single 1.089 0.010 0.989 0.005 -BCB H72 C7 single 1.089 0.010 0.989 0.005 -BCB C9 C8 single 1.524 0.020 1.524 0.020 -BCB C10 C8 single 1.524 0.020 1.524 0.020 -BCB H8 C8 single 1.089 0.010 0.989 0.005 -BCB H91 C9 single 1.089 0.010 0.989 0.005 -BCB H92 C9 single 1.089 0.010 0.989 0.005 -BCB H93 C9 single 1.089 0.010 0.989 0.005 -BCB C11 C10 single 1.524 0.020 1.524 0.020 -BCB H101 C10 single 1.089 0.010 0.989 0.005 -BCB H102 C10 single 1.089 0.010 0.989 0.005 -BCB C12 C11 single 1.524 0.020 1.524 0.020 -BCB H111 C11 single 1.089 0.010 0.989 0.005 -BCB H112 C11 single 1.089 0.010 0.989 0.005 -BCB C13 C12 single 1.524 0.020 1.524 0.020 -BCB H121 C12 single 1.089 0.010 0.989 0.005 -BCB H122 C12 single 1.089 0.010 0.989 0.005 -BCB C14 C13 single 1.524 0.020 1.524 0.020 -BCB C15 C13 single 1.524 0.020 1.524 0.020 -BCB H13 C13 single 1.089 0.010 0.989 0.005 -BCB H141 C14 single 1.089 0.010 0.989 0.005 -BCB H142 C14 single 1.089 0.010 0.989 0.005 -BCB H143 C14 single 1.089 0.010 0.989 0.005 -BCB C16 C15 single 1.524 0.020 1.524 0.020 -BCB H151 C15 single 1.089 0.010 0.989 0.005 -BCB H152 C15 single 1.089 0.010 0.989 0.005 -BCB C17 C16 single 1.524 0.020 1.524 0.020 -BCB H161 C16 single 1.089 0.010 0.989 0.005 -BCB H162 C16 single 1.089 0.010 0.989 0.005 -BCB C18 C17 single 1.524 0.020 1.524 0.020 -BCB H171 C17 single 1.089 0.010 0.989 0.005 -BCB H172 C17 single 1.089 0.010 0.989 0.005 -BCB C19 C18 single 1.524 0.020 1.524 0.020 -BCB C20 C18 single 1.524 0.020 1.524 0.020 -BCB H18 C18 single 1.089 0.010 0.989 0.005 -BCB H191 C19 single 1.089 0.010 0.989 0.005 -BCB H192 C19 single 1.089 0.010 0.989 0.005 -BCB H193 C19 single 1.089 0.010 0.989 0.005 -BCB H201 C20 single 1.089 0.010 0.989 0.005 -BCB H202 C20 single 1.089 0.010 0.989 0.005 -BCB H203 C20 single 1.089 0.010 0.989 0.005 -BCB H2C C2C single 1.089 0.010 0.989 0.005 +BCB MG NA SINGLE n 2.08 0.04 2.08 0.04 +BCB MG NB SINGLE n 2.08 0.04 2.08 0.04 +BCB MG NC SINGLE n 2.08 0.04 2.08 0.04 +BCB MG ND SINGLE n 2.08 0.04 2.08 0.04 +BCB CHA C1A SINGLE n 1.381 0.0127 1.381 0.0127 +BCB CHA C4D DOUBLE n 1.461 0.0200 1.461 0.0200 +BCB CHA CBD SINGLE n 1.518 0.0100 1.518 0.0100 +BCB CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +BCB CHB C1B SINGLE n 1.435 0.0190 1.435 0.0190 +BCB CHC C4B SINGLE n 1.440 0.0200 1.440 0.0200 +BCB CHC C1C DOUBLE n 1.385 0.0200 1.385 0.0200 +BCB CHD C4C SINGLE n 1.372 0.0200 1.372 0.0200 +BCB CHD C1D DOUBLE n 1.411 0.0200 1.411 0.0200 +BCB NA C1A DOUBLE n 1.369 0.0152 1.369 0.0152 +BCB NA C4A SINGLE n 1.349 0.0124 1.349 0.0124 +BCB C1A C2A SINGLE n 1.510 0.0135 1.510 0.0135 +BCB C2A C3A SINGLE n 1.558 0.0100 1.558 0.0100 +BCB C2A CAA SINGLE n 1.530 0.0133 1.530 0.0133 +BCB C3A C4A SINGLE n 1.522 0.0143 1.522 0.0143 +BCB C3A CMA SINGLE n 1.522 0.0172 1.522 0.0172 +BCB CAA CBA SINGLE n 1.526 0.0118 1.526 0.0118 +BCB CBA CGA SINGLE n 1.498 0.0167 1.498 0.0167 +BCB CGA O1A DOUBLE n 1.205 0.0181 1.205 0.0181 +BCB CGA O2A SINGLE n 1.343 0.0157 1.343 0.0157 +BCB O2A C1 SINGLE n 1.447 0.0143 1.447 0.0143 +BCB NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +BCB NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +BCB C1B C2B DOUBLE y 1.379 0.0175 1.379 0.0175 +BCB C2B C3B SINGLE y 1.399 0.0200 1.399 0.0200 +BCB C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +BCB C3B C4B DOUBLE y 1.402 0.0197 1.402 0.0197 +BCB C3B CAB SINGLE n 1.466 0.0100 1.466 0.0100 +BCB CAB OBB DOUBLE n 1.227 0.0200 1.227 0.0200 +BCB CAB CBB SINGLE n 1.495 0.0200 1.495 0.0200 +BCB NC C1C SINGLE n 1.321 0.0200 1.321 0.0200 +BCB NC C4C DOUBLE n 1.386 0.0200 1.386 0.0200 +BCB C1C C2C SINGLE n 1.515 0.0175 1.515 0.0175 +BCB C2C C3C SINGLE n 1.514 0.0115 1.514 0.0115 +BCB C2C CMC SINGLE n 1.524 0.0161 1.524 0.0161 +BCB C3C C4C SINGLE n 1.354 0.0200 1.354 0.0200 +BCB C3C CAC DOUBLE n 1.326 0.0139 1.326 0.0139 +BCB CAC CBC SINGLE n 1.494 0.0100 1.494 0.0100 +BCB ND C1D SINGLE y 1.388 0.0200 1.388 0.0200 +BCB ND C4D SINGLE y 1.388 0.0200 1.388 0.0200 +BCB C1D C2D SINGLE y 1.403 0.0200 1.403 0.0200 +BCB C2D C3D DOUBLE y 1.421 0.0200 1.421 0.0200 +BCB C2D CMD SINGLE n 1.493 0.0100 1.493 0.0100 +BCB C3D C4D SINGLE y 1.395 0.0200 1.395 0.0200 +BCB C3D CAD SINGLE n 1.467 0.0164 1.467 0.0164 +BCB CAD OBD DOUBLE n 1.223 0.0100 1.223 0.0100 +BCB CAD CBD SINGLE n 1.579 0.0100 1.579 0.0100 +BCB CBD CGD SINGLE n 1.518 0.0100 1.518 0.0100 +BCB CGD O1D DOUBLE n 1.200 0.0109 1.200 0.0109 +BCB CGD O2D SINGLE n 1.331 0.0167 1.331 0.0167 +BCB O2D CED SINGLE n 1.449 0.0100 1.449 0.0100 +BCB C1 C2 SINGLE n 1.481 0.0200 1.481 0.0200 +BCB C2 C3 DOUBLE n 1.330 0.0100 1.330 0.0100 +BCB C3 C4 SINGLE n 1.506 0.0100 1.506 0.0100 +BCB C3 C5 SINGLE n 1.510 0.0101 1.510 0.0101 +BCB C5 C6 SINGLE n 1.515 0.0200 1.515 0.0200 +BCB C6 C7 SINGLE n 1.518 0.0200 1.518 0.0200 +BCB C7 C8 SINGLE n 1.516 0.0200 1.516 0.0200 +BCB C8 C9 SINGLE n 1.524 0.0200 1.524 0.0200 +BCB C8 C10 SINGLE n 1.516 0.0200 1.516 0.0200 +BCB C10 C11 SINGLE n 1.531 0.0135 1.531 0.0135 +BCB C11 C12 SINGLE n 1.531 0.0135 1.531 0.0135 +BCB C12 C13 SINGLE n 1.516 0.0200 1.516 0.0200 +BCB C13 C14 SINGLE n 1.524 0.0200 1.524 0.0200 +BCB C13 C15 SINGLE n 1.516 0.0200 1.516 0.0200 +BCB C15 C16 SINGLE n 1.531 0.0135 1.531 0.0135 +BCB C16 C17 SINGLE n 1.531 0.0135 1.531 0.0135 +BCB C17 C18 SINGLE n 1.508 0.0200 1.508 0.0200 +BCB C18 C19 SINGLE n 1.519 0.0200 1.519 0.0200 +BCB C18 C20 SINGLE n 1.519 0.0200 1.519 0.0200 +BCB CHB HHB SINGLE n 1.085 0.0150 0.944 0.0100 +BCB CHC HHC SINGLE n 1.085 0.0150 0.944 0.0100 +BCB CHD HHD SINGLE n 1.085 0.0150 0.953 0.0193 +BCB C2A H2A SINGLE n 1.092 0.0100 0.992 0.0161 +BCB C3A H3A SINGLE n 1.092 0.0100 0.994 0.0103 +BCB CMA HMA1 SINGLE n 1.092 0.0100 0.975 0.0200 +BCB CMA HMA2 SINGLE n 1.092 0.0100 0.975 0.0200 +BCB CMA HMA3 SINGLE n 1.092 0.0100 0.975 0.0200 +BCB CAA HAA1 SINGLE n 1.092 0.0100 0.985 0.0191 +BCB CAA HAA2 SINGLE n 1.092 0.0100 0.985 0.0191 +BCB CBA HBA1 SINGLE n 1.092 0.0100 0.981 0.0172 +BCB CBA HBA2 SINGLE n 1.092 0.0100 0.981 0.0172 +BCB CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +BCB CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +BCB CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +BCB CBB HBB1 SINGLE n 1.092 0.0100 0.967 0.0175 +BCB CBB HBB2 SINGLE n 1.092 0.0100 0.967 0.0175 +BCB CBB HBB3 SINGLE n 1.092 0.0100 0.967 0.0175 +BCB C2C H2C SINGLE n 1.092 0.0100 0.988 0.0150 +BCB CMC HMC1 SINGLE n 1.092 0.0100 0.973 0.0142 +BCB CMC HMC2 SINGLE n 1.092 0.0100 0.973 0.0142 +BCB CMC HMC3 SINGLE n 1.092 0.0100 0.973 0.0142 +BCB CAC HAC1 SINGLE n 1.085 0.0150 0.953 0.0200 +BCB CBC HBC1 SINGLE n 1.092 0.0100 0.968 0.0168 +BCB CBC HBC2 SINGLE n 1.092 0.0100 0.968 0.0168 +BCB CBC HBC3 SINGLE n 1.092 0.0100 0.968 0.0168 +BCB CMD HMD1 SINGLE n 1.092 0.0100 0.972 0.0113 +BCB CMD HMD2 SINGLE n 1.092 0.0100 0.972 0.0113 +BCB CMD HMD3 SINGLE n 1.092 0.0100 0.972 0.0113 +BCB CBD HBD SINGLE n 1.092 0.0100 0.995 0.0100 +BCB CED HED1 SINGLE n 1.092 0.0100 0.971 0.0163 +BCB CED HED2 SINGLE n 1.092 0.0100 0.971 0.0163 +BCB CED HED3 SINGLE n 1.092 0.0100 0.971 0.0163 +BCB C1 H11 SINGLE n 1.092 0.0100 0.982 0.0200 +BCB C1 H12 SINGLE n 1.092 0.0100 0.982 0.0200 +BCB C2 H2 SINGLE n 1.085 0.0150 0.943 0.0155 +BCB C4 H41 SINGLE n 1.092 0.0100 0.969 0.0191 +BCB C4 H42 SINGLE n 1.092 0.0100 0.969 0.0191 +BCB C4 H43 SINGLE n 1.092 0.0100 0.969 0.0191 +BCB C5 H51 SINGLE n 1.092 0.0100 0.977 0.0121 +BCB C5 H52 SINGLE n 1.092 0.0100 0.977 0.0121 +BCB C6 H61 SINGLE n 1.092 0.0100 0.982 0.0161 +BCB C6 H62 SINGLE n 1.092 0.0100 0.982 0.0161 +BCB C7 H71 SINGLE n 1.092 0.0100 0.982 0.0111 +BCB C7 H72 SINGLE n 1.092 0.0100 0.982 0.0111 +BCB C8 H8 SINGLE n 1.092 0.0100 0.994 0.0103 +BCB C9 H91 SINGLE n 1.092 0.0100 0.972 0.0156 +BCB C9 H92 SINGLE n 1.092 0.0100 0.972 0.0156 +BCB C9 H93 SINGLE n 1.092 0.0100 0.972 0.0156 +BCB C10 H101 SINGLE n 1.092 0.0100 0.982 0.0111 +BCB C10 H102 SINGLE n 1.092 0.0100 0.982 0.0111 +BCB C11 H111 SINGLE n 1.092 0.0100 0.982 0.0163 +BCB C11 H112 SINGLE n 1.092 0.0100 0.982 0.0163 +BCB C12 H121 SINGLE n 1.092 0.0100 0.982 0.0111 +BCB C12 H122 SINGLE n 1.092 0.0100 0.982 0.0111 +BCB C13 H13 SINGLE n 1.092 0.0100 0.994 0.0103 +BCB C14 H141 SINGLE n 1.092 0.0100 0.972 0.0156 +BCB C14 H142 SINGLE n 1.092 0.0100 0.972 0.0156 +BCB C14 H143 SINGLE n 1.092 0.0100 0.972 0.0156 +BCB C15 H151 SINGLE n 1.092 0.0100 0.982 0.0111 +BCB C15 H152 SINGLE n 1.092 0.0100 0.982 0.0111 +BCB C16 H161 SINGLE n 1.092 0.0100 0.982 0.0163 +BCB C16 H162 SINGLE n 1.092 0.0100 0.982 0.0163 +BCB C17 H171 SINGLE n 1.092 0.0100 0.982 0.0111 +BCB C17 H172 SINGLE n 1.092 0.0100 0.982 0.0111 +BCB C18 H18 SINGLE n 1.092 0.0100 0.992 0.0164 +BCB C19 H191 SINGLE n 1.092 0.0100 0.972 0.0156 +BCB C19 H192 SINGLE n 1.092 0.0100 0.972 0.0156 +BCB C19 H193 SINGLE n 1.092 0.0100 0.972 0.0156 +BCB C20 H201 SINGLE n 1.092 0.0100 0.972 0.0156 +BCB C20 H202 SINGLE n 1.092 0.0100 0.972 0.0156 +BCB C20 H203 SINGLE n 1.092 0.0100 0.972 0.0156 loop_ _chem_comp_angle.comp_id @@ -475,284 +619,284 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BCB O1D CGD O2D 119.000 3.000 -BCB O1D CGD CBD 120.500 3.000 -BCB O2D CGD CBD 120.000 3.000 -BCB CGD O2D CED 120.000 3.000 -BCB O2D CED HED3 109.470 3.000 -BCB O2D CED HED2 109.470 3.000 -BCB O2D CED HED1 109.470 3.000 -BCB HED3 CED HED2 109.470 3.000 -BCB HED3 CED HED1 109.470 3.000 -BCB HED2 CED HED1 109.470 3.000 -BCB CGD CBD HBD 108.810 3.000 -BCB CGD CBD CAD 109.500 3.000 -BCB CGD CBD CHA 109.500 3.000 -BCB HBD CBD CAD 109.470 3.000 -BCB HBD CBD CHA 109.470 3.000 -BCB CAD CBD CHA 109.500 3.000 -BCB CBD CAD OBD 108.000 3.000 -BCB CBD CAD C3D 108.000 3.000 -BCB OBD CAD C3D 108.000 3.000 -BCB CAD C3D C2D 108.000 3.000 -BCB CAD C3D C4D 108.000 3.000 -BCB C2D C3D C4D 108.000 3.000 -BCB C3D C2D CMD 108.000 3.000 -BCB C3D C2D C1D 108.000 3.000 -BCB CMD C2D C1D 126.000 3.000 -BCB C2D CMD HMD3 109.470 3.000 -BCB C2D CMD HMD2 109.470 3.000 -BCB C2D CMD HMD1 109.470 3.000 -BCB HMD3 CMD HMD2 109.470 3.000 -BCB HMD3 CMD HMD1 109.470 3.000 -BCB HMD2 CMD HMD1 109.470 3.000 -BCB C2D C1D CHD 117.000 3.000 -BCB C2D C1D ND 108.000 3.000 -BCB CHD C1D ND 108.000 3.000 -BCB C1D CHD HHD 120.000 3.000 -BCB C1D CHD C4C 120.000 3.000 -BCB HHD CHD C4C 120.000 3.000 -BCB C3D C4D ND 108.000 3.000 -BCB C3D C4D CHA 108.000 3.000 -BCB ND C4D CHA 108.000 3.000 -BCB C4D ND MG 109.500 3.000 -BCB C4D ND C1D 109.500 3.000 -BCB MG ND C1D 109.500 3.000 -BCB ND MG NC 90.000 3.000 -BCB ND MG NB 180.000 3.000 -BCB ND MG NA 90.000 3.000 -BCB NC MG NB 90.000 3.000 -BCB NC MG NA 180.000 3.000 -BCB NB MG NA 90.000 3.000 -BCB MG NC C4C 126.000 3.000 -BCB MG NC C1C 126.000 3.000 -BCB C4C NC C1C 108.000 3.000 -BCB NC C4C C3C 108.000 3.000 -BCB NC C4C CHD 108.000 3.000 -BCB C3C C4C CHD 117.000 3.000 -BCB C4C C3C CAC 117.000 3.000 -BCB C4C C3C C2C 126.000 3.000 -BCB CAC C3C C2C 108.000 3.000 -BCB C3C CAC HAC1 120.000 3.000 -BCB C3C CAC CBC 120.000 3.000 -BCB HAC1 CAC CBC 120.000 3.000 -BCB CAC CBC HBC3 109.470 3.000 -BCB CAC CBC HBC2 109.470 3.000 -BCB CAC CBC HBC1 109.470 3.000 -BCB HBC3 CBC HBC2 109.470 3.000 -BCB HBC3 CBC HBC1 109.470 3.000 -BCB HBC2 CBC HBC1 109.470 3.000 -BCB C3C C2C H2C 109.470 3.000 -BCB C3C C2C CMC 109.470 3.000 -BCB C3C C2C C1C 109.500 3.000 -BCB H2C C2C CMC 108.340 3.000 -BCB H2C C2C C1C 109.470 3.000 -BCB CMC C2C C1C 109.470 3.000 -BCB C2C CMC HMC3 109.470 3.000 -BCB C2C CMC HMC2 109.470 3.000 -BCB C2C CMC HMC1 109.470 3.000 -BCB HMC3 CMC HMC2 109.470 3.000 -BCB HMC3 CMC HMC1 109.470 3.000 -BCB HMC2 CMC HMC1 109.470 3.000 -BCB C2C C1C CHC 108.000 3.000 -BCB C2C C1C NC 126.000 3.000 -BCB CHC C1C NC 108.000 3.000 -BCB C1C CHC HHC 120.000 3.000 -BCB C1C CHC C4B 120.000 3.000 -BCB HHC CHC C4B 120.000 3.000 -BCB MG NB C4B 109.500 3.000 -BCB MG NB C1B 109.500 3.000 -BCB C4B NB C1B 109.500 3.000 -BCB NB C4B C3B 108.000 3.000 -BCB NB C4B CHC 108.000 3.000 -BCB C3B C4B CHC 117.000 3.000 -BCB C4B C3B CAB 117.000 3.000 -BCB C4B C3B C2B 108.000 3.000 -BCB CAB C3B C2B 117.000 3.000 -BCB C3B CAB CBB 116.500 3.000 -BCB C3B CAB OBB 120.500 3.000 -BCB CBB CAB OBB 123.000 3.000 -BCB CAB CBB HBB3 109.470 3.000 -BCB CAB CBB HBB2 109.470 3.000 -BCB CAB CBB HBB1 109.470 3.000 -BCB HBB3 CBB HBB2 109.470 3.000 -BCB HBB3 CBB HBB1 109.470 3.000 -BCB HBB2 CBB HBB1 109.470 3.000 -BCB C3B C2B CMB 126.000 3.000 -BCB C3B C2B C1B 108.000 3.000 -BCB CMB C2B C1B 126.000 3.000 -BCB C2B CMB HMB3 109.470 3.000 -BCB C2B CMB HMB2 109.470 3.000 -BCB C2B CMB HMB1 109.470 3.000 -BCB HMB3 CMB HMB2 109.470 3.000 -BCB HMB3 CMB HMB1 109.470 3.000 -BCB HMB2 CMB HMB1 109.470 3.000 -BCB C2B C1B CHB 117.000 3.000 -BCB C2B C1B NB 108.000 3.000 -BCB CHB C1B NB 108.000 3.000 -BCB C1B CHB HHB 120.000 3.000 -BCB C1B CHB C4A 120.000 3.000 -BCB HHB CHB C4A 120.000 3.000 -BCB CBD CHA C1A 108.000 3.000 -BCB CBD CHA C4D 108.000 3.000 -BCB C1A CHA C4D 108.000 3.000 -BCB CHA C1A NA 120.000 3.000 -BCB CHA C1A C2A 120.000 3.000 -BCB NA C1A C2A 116.500 3.000 -BCB C1A NA C4A 120.000 3.000 -BCB C1A NA MG 120.000 3.000 -BCB C4A NA MG 120.000 3.000 -BCB NA C4A C3A 116.500 3.000 -BCB NA C4A CHB 116.500 3.000 -BCB C3A C4A CHB 120.000 3.000 -BCB C4A C3A H3A 108.810 3.000 -BCB C4A C3A CMA 109.470 3.000 -BCB C4A C3A C2A 109.470 3.000 -BCB H3A C3A CMA 108.340 3.000 -BCB H3A C3A C2A 108.340 3.000 -BCB CMA C3A C2A 111.000 3.000 -BCB C3A CMA HMA3 109.470 3.000 -BCB C3A CMA HMA2 109.470 3.000 -BCB C3A CMA HMA1 109.470 3.000 -BCB HMA3 CMA HMA2 109.470 3.000 -BCB HMA3 CMA HMA1 109.470 3.000 -BCB HMA2 CMA HMA1 109.470 3.000 -BCB C3A C2A H2A 108.340 3.000 -BCB C3A C2A CAA 111.000 3.000 -BCB C3A C2A C1A 109.470 3.000 -BCB H2A C2A CAA 108.340 3.000 -BCB H2A C2A C1A 108.810 3.000 -BCB CAA C2A C1A 109.470 3.000 -BCB C2A CAA HAA1 109.470 3.000 -BCB C2A CAA HAA2 109.470 3.000 -BCB C2A CAA CBA 111.000 3.000 -BCB HAA1 CAA HAA2 107.900 3.000 -BCB HAA1 CAA CBA 109.470 3.000 -BCB HAA2 CAA CBA 109.470 3.000 -BCB CAA CBA HBA1 109.470 3.000 -BCB CAA CBA HBA2 109.470 3.000 -BCB CAA CBA CGA 109.470 3.000 -BCB HBA1 CBA HBA2 107.900 3.000 -BCB HBA1 CBA CGA 109.470 3.000 -BCB HBA2 CBA CGA 109.470 3.000 -BCB CBA CGA O1A 120.500 3.000 -BCB CBA CGA O2A 120.000 3.000 -BCB O1A CGA O2A 119.000 3.000 -BCB CGA O2A C1 120.000 3.000 -BCB O2A C1 H11 109.470 3.000 -BCB O2A C1 H12 109.470 3.000 -BCB O2A C1 C2 109.500 3.000 -BCB H11 C1 H12 107.900 3.000 -BCB H11 C1 C2 109.470 3.000 -BCB H12 C1 C2 109.470 3.000 -BCB C1 C2 H2 120.000 3.000 -BCB C1 C2 C3 120.500 3.000 -BCB H2 C2 C3 120.000 3.000 -BCB C2 C3 C4 120.000 3.000 -BCB C2 C3 C5 120.000 3.000 -BCB C4 C3 C5 120.000 3.000 -BCB C3 C4 H43 109.470 3.000 -BCB C3 C4 H42 109.470 3.000 -BCB C3 C4 H41 109.470 3.000 -BCB H43 C4 H42 109.470 3.000 -BCB H43 C4 H41 109.470 3.000 -BCB H42 C4 H41 109.470 3.000 -BCB C3 C5 H51 109.470 3.000 -BCB C3 C5 H52 109.470 3.000 -BCB C3 C5 C6 109.470 3.000 -BCB H51 C5 H52 107.900 3.000 -BCB H51 C5 C6 109.470 3.000 -BCB H52 C5 C6 109.470 3.000 -BCB C5 C6 H61 109.470 3.000 -BCB C5 C6 H62 109.470 3.000 -BCB C5 C6 C7 111.000 3.000 -BCB H61 C6 H62 107.900 3.000 -BCB H61 C6 C7 109.470 3.000 -BCB H62 C6 C7 109.470 3.000 -BCB C6 C7 H71 109.470 3.000 -BCB C6 C7 H72 109.470 3.000 -BCB C6 C7 C8 111.000 3.000 -BCB H71 C7 H72 107.900 3.000 -BCB H71 C7 C8 109.470 3.000 -BCB H72 C7 C8 109.470 3.000 -BCB C7 C8 H8 108.340 3.000 -BCB C7 C8 C9 111.000 3.000 -BCB C7 C8 C10 109.470 3.000 -BCB H8 C8 C9 108.340 3.000 -BCB H8 C8 C10 108.340 3.000 -BCB C9 C8 C10 111.000 3.000 -BCB C8 C9 H93 109.470 3.000 -BCB C8 C9 H92 109.470 3.000 -BCB C8 C9 H91 109.470 3.000 -BCB H93 C9 H92 109.470 3.000 -BCB H93 C9 H91 109.470 3.000 -BCB H92 C9 H91 109.470 3.000 -BCB C8 C10 H101 109.470 3.000 -BCB C8 C10 H102 109.470 3.000 -BCB C8 C10 C11 111.000 3.000 -BCB H101 C10 H102 107.900 3.000 -BCB H101 C10 C11 109.470 3.000 -BCB H102 C10 C11 109.470 3.000 -BCB C10 C11 H111 109.470 3.000 -BCB C10 C11 H112 109.470 3.000 -BCB C10 C11 C12 111.000 3.000 -BCB H111 C11 H112 107.900 3.000 -BCB H111 C11 C12 109.470 3.000 -BCB H112 C11 C12 109.470 3.000 -BCB C11 C12 H121 109.470 3.000 -BCB C11 C12 H122 109.470 3.000 -BCB C11 C12 C13 111.000 3.000 -BCB H121 C12 H122 107.900 3.000 -BCB H121 C12 C13 109.470 3.000 -BCB H122 C12 C13 109.470 3.000 -BCB C12 C13 H13 108.340 3.000 -BCB C12 C13 C14 111.000 3.000 -BCB C12 C13 C15 109.470 3.000 -BCB H13 C13 C14 108.340 3.000 -BCB H13 C13 C15 108.340 3.000 -BCB C14 C13 C15 111.000 3.000 -BCB C13 C14 H143 109.470 3.000 -BCB C13 C14 H142 109.470 3.000 -BCB C13 C14 H141 109.470 3.000 -BCB H143 C14 H142 109.470 3.000 -BCB H143 C14 H141 109.470 3.000 -BCB H142 C14 H141 109.470 3.000 -BCB C13 C15 H151 109.470 3.000 -BCB C13 C15 H152 109.470 3.000 -BCB C13 C15 C16 111.000 3.000 -BCB H151 C15 H152 107.900 3.000 -BCB H151 C15 C16 109.470 3.000 -BCB H152 C15 C16 109.470 3.000 -BCB C15 C16 H161 109.470 3.000 -BCB C15 C16 H162 109.470 3.000 -BCB C15 C16 C17 111.000 3.000 -BCB H161 C16 H162 107.900 3.000 -BCB H161 C16 C17 109.470 3.000 -BCB H162 C16 C17 109.470 3.000 -BCB C16 C17 H171 109.470 3.000 -BCB C16 C17 H172 109.470 3.000 -BCB C16 C17 C18 111.000 3.000 -BCB H171 C17 H172 107.900 3.000 -BCB H171 C17 C18 109.470 3.000 -BCB H172 C17 C18 109.470 3.000 -BCB C17 C18 H18 108.340 3.000 -BCB C17 C18 C20 111.000 3.000 -BCB C17 C18 C19 111.000 3.000 -BCB H18 C18 C20 108.340 3.000 -BCB H18 C18 C19 108.340 3.000 -BCB C20 C18 C19 111.000 3.000 -BCB C18 C20 H203 109.470 3.000 -BCB C18 C20 H202 109.470 3.000 -BCB C18 C20 H201 109.470 3.000 -BCB H203 C20 H202 109.470 3.000 -BCB H203 C20 H201 109.470 3.000 -BCB H202 C20 H201 109.470 3.000 -BCB C18 C19 H193 109.470 3.000 -BCB C18 C19 H192 109.470 3.000 -BCB C18 C19 H191 109.470 3.000 -BCB H193 C19 H192 109.470 3.000 -BCB H193 C19 H191 109.470 3.000 -BCB H192 C19 H191 109.470 3.000 +BCB MG NA C1A 125.9545 5.0 +BCB MG NA C4A 125.9545 5.0 +BCB MG NB C1B 127.1020 5.0 +BCB MG NB C4B 127.1020 5.0 +BCB MG NC C1C 126.8525 5.0 +BCB MG NC C4C 126.8525 5.0 +BCB MG ND C1D 126.8340 5.0 +BCB MG ND C4D 126.8340 5.0 +BCB C1A CHA C4D 128.223 3.00 +BCB C1A CHA CBD 126.054 1.50 +BCB C4D CHA CBD 105.724 1.50 +BCB C4A CHB C1B 126.280 3.00 +BCB C4A CHB HHB 116.721 1.50 +BCB C1B CHB HHB 116.999 3.00 +BCB C4B CHC C1C 126.280 3.00 +BCB C4B CHC HHC 116.999 3.00 +BCB C1C CHC HHC 116.721 1.50 +BCB C4C CHD C1D 127.798 1.50 +BCB C4C CHD HHD 116.242 1.50 +BCB C1D CHD HHD 115.960 3.00 +BCB C1A NA C4A 108.091 1.50 +BCB CHA C1A NA 120.852 1.50 +BCB CHA C1A C2A 125.976 1.50 +BCB NA C1A C2A 113.172 1.50 +BCB C1A C2A C3A 101.706 1.50 +BCB C1A C2A CAA 112.476 3.00 +BCB C1A C2A H2A 110.823 3.00 +BCB C3A C2A CAA 112.326 3.00 +BCB C3A C2A H2A 110.493 3.00 +BCB CAA C2A H2A 108.352 2.14 +BCB C2A C3A C4A 101.953 1.50 +BCB C2A C3A CMA 112.414 1.50 +BCB C2A C3A H3A 110.907 3.00 +BCB C4A C3A CMA 112.951 1.50 +BCB C4A C3A H3A 110.632 3.00 +BCB CMA C3A H3A 106.927 3.00 +BCB CHB C4A NA 124.242 1.50 +BCB CHB C4A C3A 122.183 2.05 +BCB NA C4A C3A 113.574 1.50 +BCB C3A CMA HMA1 109.886 1.50 +BCB C3A CMA HMA2 109.886 1.50 +BCB C3A CMA HMA3 109.886 1.50 +BCB HMA1 CMA HMA2 109.374 2.18 +BCB HMA1 CMA HMA3 109.374 2.18 +BCB HMA2 CMA HMA3 109.374 2.18 +BCB C2A CAA CBA 114.776 1.50 +BCB C2A CAA HAA1 108.647 1.50 +BCB C2A CAA HAA2 108.647 1.50 +BCB CBA CAA HAA1 108.901 1.50 +BCB CBA CAA HAA2 108.901 1.50 +BCB HAA1 CAA HAA2 107.711 1.50 +BCB CAA CBA CGA 112.753 3.00 +BCB CAA CBA HBA1 108.907 1.50 +BCB CAA CBA HBA2 108.907 1.50 +BCB CGA CBA HBA1 108.908 1.50 +BCB CGA CBA HBA2 108.908 1.50 +BCB HBA1 CBA HBA2 107.539 1.50 +BCB CBA CGA O1A 125.336 1.50 +BCB CBA CGA O2A 111.652 1.50 +BCB O1A CGA O2A 123.012 1.56 +BCB CGA O2A C1 116.186 3.00 +BCB C1B NB C4B 105.796 3.00 +BCB CHB C1B NB 122.477 3.00 +BCB CHB C1B C2B 128.232 3.00 +BCB NB C1B C2B 109.291 1.50 +BCB C1B C2B C3B 108.186 3.00 +BCB C1B C2B CMB 125.622 1.50 +BCB C3B C2B CMB 126.192 1.55 +BCB C2B C3B C4B 107.432 3.00 +BCB C2B C3B CAB 128.774 3.00 +BCB C4B C3B CAB 123.794 3.00 +BCB CHC C4B NB 121.757 3.00 +BCB CHC C4B C3B 128.949 3.00 +BCB NB C4B C3B 109.294 2.29 +BCB C2B CMB HMB1 109.572 1.50 +BCB C2B CMB HMB2 109.572 1.50 +BCB C2B CMB HMB3 109.572 1.50 +BCB HMB1 CMB HMB2 109.322 1.87 +BCB HMB1 CMB HMB3 109.322 1.87 +BCB HMB2 CMB HMB3 109.322 1.87 +BCB C3B CAB OBB 120.779 1.85 +BCB C3B CAB CBB 119.704 1.52 +BCB OBB CAB CBB 119.517 1.72 +BCB CAB CBB HBB1 109.479 1.50 +BCB CAB CBB HBB2 109.479 1.50 +BCB CAB CBB HBB3 109.479 1.50 +BCB HBB1 CBB HBB2 109.388 2.41 +BCB HBB1 CBB HBB3 109.388 2.41 +BCB HBB2 CBB HBB3 109.388 2.41 +BCB C1C NC C4C 106.295 3.00 +BCB CHC C1C NC 123.989 3.00 +BCB CHC C1C C2C 124.120 3.00 +BCB NC C1C C2C 111.891 2.95 +BCB C1C C2C C3C 102.847 3.00 +BCB C1C C2C CMC 111.549 3.00 +BCB C1C C2C H2C 110.329 2.81 +BCB C3C C2C CMC 113.457 1.50 +BCB C3C C2C H2C 109.724 1.50 +BCB CMC C2C H2C 106.679 3.00 +BCB C2C C3C C4C 109.445 3.00 +BCB C2C C3C CAC 124.884 3.00 +BCB C4C C3C CAC 125.671 3.00 +BCB CHD C4C NC 122.430 1.50 +BCB CHD C4C C3C 129.498 3.00 +BCB NC C4C C3C 108.072 3.00 +BCB C2C CMC HMC1 109.000 3.00 +BCB C2C CMC HMC2 109.000 3.00 +BCB C2C CMC HMC3 109.000 3.00 +BCB HMC1 CMC HMC2 109.374 2.18 +BCB HMC1 CMC HMC3 109.374 2.18 +BCB HMC2 CMC HMC3 109.374 2.18 +BCB C3C CAC CBC 126.382 3.00 +BCB C3C CAC HAC1 116.791 1.75 +BCB CBC CAC HAC1 116.828 1.50 +BCB CAC CBC HBC1 109.956 3.00 +BCB CAC CBC HBC2 109.956 3.00 +BCB CAC CBC HBC3 109.956 3.00 +BCB HBC1 CBC HBC2 109.050 3.00 +BCB HBC1 CBC HBC3 109.050 3.00 +BCB HBC2 CBC HBC3 109.050 3.00 +BCB C1D ND C4D 106.332 3.00 +BCB CHD C1D ND 122.578 3.00 +BCB CHD C1D C2D 128.332 3.00 +BCB ND C1D C2D 109.090 1.50 +BCB C1D C2D C3D 107.688 3.00 +BCB C1D C2D CMD 126.278 3.00 +BCB C3D C2D CMD 126.034 2.54 +BCB C2D C3D C4D 108.166 3.00 +BCB C2D C3D CAD 143.238 2.44 +BCB C4D C3D CAD 108.596 3.00 +BCB CHA C4D ND 138.344 3.00 +BCB CHA C4D C3D 112.932 3.00 +BCB ND C4D C3D 108.723 3.00 +BCB C2D CMD HMD1 109.553 1.50 +BCB C2D CMD HMD2 109.553 1.50 +BCB C2D CMD HMD3 109.553 1.50 +BCB HMD1 CMD HMD2 109.464 1.50 +BCB HMD1 CMD HMD3 109.464 1.50 +BCB HMD2 CMD HMD3 109.464 1.50 +BCB C3D CAD OBD 130.496 1.50 +BCB C3D CAD CBD 106.575 1.50 +BCB OBD CAD CBD 122.928 1.50 +BCB CHA CBD CAD 104.366 1.50 +BCB CHA CBD CGD 112.379 1.50 +BCB CHA CBD HBD 109.659 1.50 +BCB CAD CBD CGD 108.936 3.00 +BCB CAD CBD HBD 112.478 3.00 +BCB CGD CBD HBD 108.997 2.84 +BCB CBD CGD O1D 124.250 1.50 +BCB CBD CGD O2D 112.094 1.50 +BCB O1D CGD O2D 123.655 1.75 +BCB CGD O2D CED 116.110 1.50 +BCB O2D CED HED1 109.385 1.50 +BCB O2D CED HED2 109.385 1.50 +BCB O2D CED HED3 109.385 1.50 +BCB HED1 CED HED2 109.526 2.98 +BCB HED1 CED HED3 109.526 2.98 +BCB HED2 CED HED3 109.526 2.98 +BCB O2A C1 C2 109.743 3.00 +BCB O2A C1 H11 109.337 1.50 +BCB O2A C1 H12 109.337 1.50 +BCB C2 C1 H11 109.744 1.70 +BCB C2 C1 H12 109.744 1.70 +BCB H11 C1 H12 108.530 1.50 +BCB C1 C2 C3 126.687 1.50 +BCB C1 C2 H2 116.859 3.00 +BCB C3 C2 H2 116.454 1.50 +BCB C2 C3 C4 123.136 3.00 +BCB C2 C3 C5 121.464 3.00 +BCB C4 C3 C5 115.400 1.50 +BCB C3 C4 H41 109.593 1.50 +BCB C3 C4 H42 109.593 1.50 +BCB C3 C4 H43 109.593 1.50 +BCB H41 C4 H42 109.310 2.16 +BCB H41 C4 H43 109.310 2.16 +BCB H42 C4 H43 109.310 2.16 +BCB C3 C5 C6 113.665 2.18 +BCB C3 C5 H51 108.787 1.50 +BCB C3 C5 H52 108.787 1.50 +BCB C6 C5 H51 108.443 1.50 +BCB C6 C5 H52 108.443 1.50 +BCB H51 C5 H52 107.670 1.50 +BCB C5 C6 C7 113.945 2.56 +BCB C5 C6 H61 108.455 2.25 +BCB C5 C6 H62 108.455 2.25 +BCB C7 C6 H61 108.686 1.50 +BCB C7 C6 H62 108.686 1.50 +BCB H61 C6 H62 107.566 1.82 +BCB C6 C7 C8 113.555 1.50 +BCB C6 C7 H71 108.411 1.50 +BCB C6 C7 H72 108.411 1.50 +BCB C8 C7 H71 108.535 1.50 +BCB C8 C7 H72 108.535 1.50 +BCB H71 C7 H72 107.516 1.50 +BCB C7 C8 C9 111.582 1.50 +BCB C7 C8 C10 112.181 3.00 +BCB C7 C8 H8 106.964 2.50 +BCB C9 C8 C10 111.582 1.50 +BCB C9 C8 H8 108.047 1.59 +BCB C10 C8 H8 106.964 2.50 +BCB C8 C9 H91 109.709 1.50 +BCB C8 C9 H92 109.709 1.50 +BCB C8 C9 H93 109.709 1.50 +BCB H91 C9 H92 109.390 1.50 +BCB H91 C9 H93 109.390 1.50 +BCB H92 C9 H93 109.390 1.50 +BCB C8 C10 C11 113.555 1.50 +BCB C8 C10 H101 108.535 1.50 +BCB C8 C10 H102 108.535 1.50 +BCB C11 C10 H101 108.411 1.50 +BCB C11 C10 H102 108.411 1.50 +BCB H101 C10 H102 107.516 1.50 +BCB C10 C11 C12 114.412 3.00 +BCB C10 C11 H111 108.686 1.50 +BCB C10 C11 H112 108.686 1.50 +BCB C12 C11 H111 108.686 1.50 +BCB C12 C11 H112 108.686 1.50 +BCB H111 C11 H112 107.566 1.82 +BCB C11 C12 C13 113.555 1.50 +BCB C11 C12 H121 108.411 1.50 +BCB C11 C12 H122 108.411 1.50 +BCB C13 C12 H121 108.535 1.50 +BCB C13 C12 H122 108.535 1.50 +BCB H121 C12 H122 107.516 1.50 +BCB C12 C13 C14 111.582 1.50 +BCB C12 C13 C15 112.181 3.00 +BCB C12 C13 H13 106.964 2.50 +BCB C14 C13 C15 111.582 1.50 +BCB C14 C13 H13 108.047 1.59 +BCB C15 C13 H13 106.964 2.50 +BCB C13 C14 H141 109.709 1.50 +BCB C13 C14 H142 109.709 1.50 +BCB C13 C14 H143 109.709 1.50 +BCB H141 C14 H142 109.390 1.50 +BCB H141 C14 H143 109.390 1.50 +BCB H142 C14 H143 109.390 1.50 +BCB C13 C15 C16 113.555 1.50 +BCB C13 C15 H151 108.535 1.50 +BCB C13 C15 H152 108.535 1.50 +BCB C16 C15 H151 108.411 1.50 +BCB C16 C15 H152 108.411 1.50 +BCB H151 C15 H152 107.516 1.50 +BCB C15 C16 C17 114.412 3.00 +BCB C15 C16 H161 108.686 1.50 +BCB C15 C16 H162 108.686 1.50 +BCB C17 C16 H161 108.686 1.50 +BCB C17 C16 H162 108.686 1.50 +BCB H161 C16 H162 107.566 1.82 +BCB C16 C17 C18 115.401 1.50 +BCB C16 C17 H171 108.411 1.50 +BCB C16 C17 H172 108.411 1.50 +BCB C18 C17 H171 108.450 1.50 +BCB C18 C17 H172 108.450 1.50 +BCB H171 C17 H172 107.516 1.50 +BCB C17 C18 C19 111.499 3.00 +BCB C17 C18 C20 111.499 3.00 +BCB C17 C18 H18 107.743 1.50 +BCB C19 C18 C20 110.647 1.82 +BCB C19 C18 H18 107.962 1.81 +BCB C20 C18 H18 107.962 1.81 +BCB C18 C19 H191 109.527 1.50 +BCB C18 C19 H192 109.527 1.50 +BCB C18 C19 H193 109.527 1.50 +BCB H191 C19 H192 109.390 1.50 +BCB H191 C19 H193 109.390 1.50 +BCB H192 C19 H193 109.390 1.50 +BCB C18 C20 H201 109.527 1.50 +BCB C18 C20 H202 109.527 1.50 +BCB C18 C20 H203 109.527 1.50 +BCB H201 C20 H202 109.390 1.50 +BCB H201 C20 H203 109.390 1.50 +BCB H202 C20 H203 109.390 1.50 +BCB NA MG NB 90.0 5.0 +BCB NA MG NC 180.0 5.0 +BCB NA MG ND 90.0 5.0 +BCB NB MG NC 90.0 5.0 +BCB NB MG ND 180.0 5.0 +BCB NC MG ND 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -764,76 +908,72 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BCB var_1 O1D CGD O2D CED 22.952 20.000 1 -BCB var_2 CGD O2D CED HED1 -179.962 20.000 1 -BCB var_3 O1D CGD CBD CHA -140.551 20.000 3 -BCB CONST_1 CGD CBD CAD C3D 0.000 0.000 0 -BCB CONST_2 CBD CAD C3D C4D -5.735 0.000 0 -BCB CONST_3 CAD C3D C2D C1D -178.736 0.000 0 -BCB var_4 C3D C2D CMD HMD1 -2.552 20.000 1 -BCB CONST_4 C3D C2D C1D CHD 180.000 0.000 0 -BCB var_5 C2D C1D CHD C4C 166.062 20.000 1 -BCB var_6 C1D CHD C4C NC -1.240 20.000 1 -BCB CONST_5 CAD C3D C4D ND -177.688 0.000 0 -BCB CONST_6 C3D C4D ND MG 0.000 0.000 0 -BCB CONST_7 C4D ND C1D C2D 8.775 0.000 0 -BCB var_7 C4D ND MG NB 95.989 20.000 1 -BCB var_8 ND MG NA C1A -5.205 20.000 1 -BCB var_9 ND MG NC C4C 11.405 20.000 1 -BCB CONST_8 MG NC C1C C2C -164.471 0.000 0 -BCB CONST_9 MG NC C4C C3C 169.945 0.000 0 -BCB CONST_10 NC C4C C3C C2C 0.000 0.000 0 -BCB CONST_11 C4C C3C CAC CBC -172.437 0.000 0 -BCB var_10 C3C CAC CBC HBC1 -179.988 20.000 1 -BCB CONST_12 C4C C3C C2C C1C 9.034 0.000 0 -BCB var_11 C3C C2C CMC HMC1 -64.673 20.000 3 -BCB CONST_13 C3C C2C C1C CHC 168.976 0.000 0 -BCB var_12 C2C C1C CHC C4B 175.625 20.000 1 -BCB var_13 C1C CHC C4B NB -1.724 20.000 1 -BCB var_14 ND MG NB C4B 97.645 20.000 1 -BCB CONST_14 MG NB C1B C2B 0.000 0.000 0 -BCB CONST_15 MG NB C4B C3B 0.000 0.000 0 -BCB CONST_16 NB C4B C3B C2B 0.000 0.000 0 -BCB var_15 C4B C3B CAB OBB -28.312 20.000 1 -BCB var_16 C3B CAB CBB HBB1 179.974 20.000 1 -BCB CONST_17 C4B C3B C2B C1B 0.000 0.000 0 -BCB var_17 C3B C2B CMB HMB1 1.625 20.000 1 -BCB CONST_18 C3B C2B C1B CHB 180.000 0.000 0 -BCB var_18 C2B C1B CHB C4A -177.286 20.000 1 -BCB var_19 C1B CHB C4A NA 0.624 20.000 1 -BCB var_20 CGD CBD CHA C1A 54.365 20.000 1 -BCB CONST_19 CBD CHA C4D C3D 4.439 0.000 0 -BCB var_21 CBD CHA C1A NA -169.939 20.000 1 -BCB var_22 CHA C1A C2A C3A -169.948 20.000 3 -BCB CONST_20 CHA C1A NA C4A 180.000 0.000 0 -BCB CONST_21 C1A NA C4A C3A 0.000 0.000 0 -BCB var_23 NA C4A C3A C2A 19.429 20.000 3 -BCB var_24 C4A C3A CMA HMA1 -67.170 20.000 3 -BCB var_25 C4A C3A C2A CAA 100.751 20.000 3 -BCB var_26 C3A C2A CAA CBA -64.593 20.000 3 -BCB var_27 C2A CAA CBA CGA 173.331 20.000 3 -BCB var_28 CAA CBA CGA O2A 174.204 20.000 3 -BCB var_29 CBA CGA O2A C1 172.651 20.000 1 -BCB var_30 CGA O2A C1 C2 -81.946 20.000 1 -BCB var_31 O2A C1 C2 C3 122.818 20.000 1 -BCB CONST_22 C1 C2 C3 C5 -178.471 0.000 0 -BCB var_32 C2 C3 C4 H41 179.980 20.000 1 -BCB var_33 C2 C3 C5 C6 96.066 20.000 3 -BCB var_34 C3 C5 C6 C7 -78.421 20.000 3 -BCB var_35 C5 C6 C7 C8 171.709 20.000 3 -BCB var_36 C6 C7 C8 C10 177.893 20.000 3 -BCB var_37 C7 C8 C9 H91 -179.946 20.000 3 -BCB var_38 C7 C8 C10 C11 -178.497 20.000 3 -BCB var_39 C8 C10 C11 C12 164.033 20.000 3 -BCB var_40 C10 C11 C12 C13 -169.198 20.000 3 -BCB var_41 C11 C12 C13 C15 -172.416 20.000 3 -BCB var_42 C12 C13 C14 H141 -179.971 20.000 3 -BCB var_43 C12 C13 C15 C16 -146.738 20.000 3 -BCB var_44 C13 C15 C16 C17 78.970 20.000 3 -BCB var_45 C15 C16 C17 C18 -160.919 20.000 3 -BCB var_46 C16 C17 C18 C19 -65.113 20.000 3 -BCB var_47 C17 C18 C20 H201 179.950 20.000 3 -BCB var_48 C17 C18 C19 H191 -179.984 20.000 3 +BCB sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 1 +BCB sp2_sp3_1 C1A CHA CBD CGD -60.000 20.0 6 +BCB sp2_sp2_2 NA C1A CHA C4D 180.000 5.0 2 +BCB sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +BCB sp2_sp3_2 O1A CGA CBA CAA 120.000 20.0 6 +BCB sp2_sp2_3 CBA CGA O2A C1 180.000 5.0 2 +BCB sp2_sp3_3 C2 C1 O2A CGA 180.000 20.0 3 +BCB const_0 CHB C1B NB C4B 180.000 0.0 1 +BCB const_1 CHC C4B NB C1B 180.000 0.0 1 +BCB const_2 CHB C1B C2B CMB 0.000 0.0 1 +BCB const_3 CMB C2B C3B CAB 0.000 0.0 1 +BCB sp2_sp3_4 C1B C2B CMB HMB1 150.000 20.0 6 +BCB const_4 CAB C3B C4B CHC 0.000 0.0 1 +BCB sp2_sp2_4 C2B C3B CAB OBB 0.000 5.0 2 +BCB sp2_sp2_5 NB C1B CHB C4A 0.000 5.0 2 +BCB sp2_sp2_6 NA C4A CHB C1B 0.000 5.0 2 +BCB sp2_sp3_5 OBB CAB CBB HBB1 180.000 20.0 6 +BCB sp2_sp2_7 CHC C1C NC C4C 180.000 5.0 1 +BCB sp2_sp2_8 CHD C4C NC C1C 180.000 5.0 1 +BCB sp2_sp3_6 CHC C1C C2C CMC -60.000 20.0 6 +BCB sp2_sp3_7 CAC C3C C2C CMC -60.000 20.0 6 +BCB sp3_sp3_2 C1C C2C CMC HMC1 180.000 10.0 3 +BCB sp2_sp2_9 CAC C3C C4C CHD 0.000 5.0 1 +BCB sp2_sp2_10 C2C C3C CAC CBC 180.000 5.0 2 +BCB sp2_sp2_11 NB C4B CHC C1C 0.000 5.0 2 +BCB sp2_sp2_12 NC C1C CHC C4B 0.000 5.0 2 +BCB sp2_sp3_8 C3C CAC CBC HBC1 0.000 20.0 6 +BCB const_5 CHD C1D ND C4D 180.000 0.0 1 +BCB const_6 CHA C4D ND C1D 180.000 0.0 1 +BCB const_7 CHD C1D C2D CMD 0.000 0.0 1 +BCB const_8 CMD C2D C3D C4D 180.000 0.0 1 +BCB sp2_sp3_9 C1D C2D CMD HMD1 150.000 20.0 6 +BCB const_9 C2D C3D C4D CHA 180.000 0.0 1 +BCB sp2_sp2_13 C2D C3D CAD OBD 0.000 5.0 1 +BCB sp2_sp3_10 OBD CAD CBD CGD -60.000 20.0 6 +BCB sp2_sp2_14 NC C4C CHD C1D 0.000 5.0 2 +BCB sp2_sp2_15 ND C1D CHD C4C 0.000 5.0 2 +BCB sp2_sp3_11 O1D CGD CBD CHA 0.000 20.0 6 +BCB sp2_sp2_16 O1D CGD O2D CED 0.000 5.0 2 +BCB sp2_sp3_12 HED1 CED O2D CGD -60.000 20.0 3 +BCB sp2_sp3_13 C3 C2 C1 O2A 120.000 20.0 6 +BCB sp2_sp2_17 C1 C2 C3 C4 0.000 5.0 2 +BCB sp2_sp3_14 C2 C3 C4 H41 0.000 20.0 6 +BCB sp2_sp3_15 C2 C3 C5 C6 120.000 20.0 6 +BCB sp3_sp3_3 C3 C5 C6 C7 180.000 10.0 3 +BCB sp2_sp2_18 CHA C1A NA C4A 180.000 5.0 1 +BCB sp2_sp2_19 CHB C4A NA C1A 180.000 5.0 1 +BCB sp3_sp3_4 C5 C6 C7 C8 180.000 10.0 3 +BCB sp3_sp3_5 C6 C7 C8 C9 180.000 10.0 3 +BCB sp3_sp3_6 C7 C8 C9 H91 180.000 10.0 3 +BCB sp3_sp3_7 C11 C10 C8 C7 180.000 10.0 3 +BCB sp3_sp3_8 C8 C10 C11 C12 180.000 10.0 3 +BCB sp3_sp3_9 C10 C11 C12 C13 180.000 10.0 3 +BCB sp3_sp3_10 C11 C12 C13 C14 180.000 10.0 3 +BCB sp3_sp3_11 C12 C13 C14 H141 180.000 10.0 3 +BCB sp3_sp3_12 C12 C13 C15 C16 180.000 10.0 3 +BCB sp3_sp3_13 C13 C15 C16 C17 180.000 10.0 3 +BCB sp2_sp3_16 CHA C1A C2A CAA -60.000 20.0 6 +BCB sp3_sp3_14 C15 C16 C17 C18 180.000 10.0 3 +BCB sp3_sp3_15 C16 C17 C18 C19 -60.000 10.0 3 +BCB sp3_sp3_16 C17 C18 C19 H191 180.000 10.0 3 +BCB sp3_sp3_17 C17 C18 C20 H201 60.000 10.0 3 +BCB sp3_sp3_18 C1A C2A CAA CBA 180.000 10.0 3 +BCB sp3_sp3_19 CAA C2A C3A CMA 60.000 10.0 3 +BCB sp2_sp3_17 CHB C4A C3A CMA -60.000 20.0 6 +BCB sp3_sp3_20 C2A C3A CMA HMA1 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -843,98 +983,156 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -BCB chir_01 C2A C1A C3A CAA positiv -BCB chir_02 C3A C2A C4A CMA negativ -BCB chir_03 NB MG C1B C4B positiv -BCB chir_04 C2C C1C C3C CMC negativ -BCB chir_05 ND MG C1D C4D positiv -BCB chir_06 CBD CHA CAD CGD positiv -BCB chir_07 C8 C7 C9 C10 positiv -BCB chir_08 C13 C12 C14 C15 positiv -BCB chir_09 C18 C17 C19 C20 positiv +BCB chir_1 C2A C1A C3A CAA positive +BCB chir_2 C3A C4A C2A CMA positive +BCB chir_3 C2C C1C C3C CMC negative +BCB chir_4 CBD CGD CAD CHA negative +BCB chir_5 C8 C7 C10 C9 negative +BCB chir_6 C13 C12 C15 C14 negative +BCB chir_7 C18 C17 C19 C20 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -BCB plan-1 CHA 0.020 -BCB plan-1 C1A 0.020 -BCB plan-1 C4D 0.020 -BCB plan-1 CBD 0.020 -BCB plan-1 CAD 0.020 -BCB plan-1 ND 0.020 -BCB plan-1 C3D 0.020 -BCB plan-1 OBD 0.020 -BCB plan-1 C1D 0.020 -BCB plan-1 C2D 0.020 -BCB plan-1 CHD 0.020 -BCB plan-1 CMD 0.020 -BCB plan-1 HHD 0.020 -BCB plan-2 CHB 0.020 -BCB plan-2 C4A 0.020 -BCB plan-2 C1B 0.020 -BCB plan-2 HHB 0.020 -BCB plan-3 CHC 0.020 -BCB plan-3 C4B 0.020 -BCB plan-3 C1C 0.020 -BCB plan-3 HHC 0.020 -BCB plan-4 CHD 0.020 -BCB plan-4 C4C 0.020 -BCB plan-4 C1D 0.020 -BCB plan-4 HHD 0.020 -BCB plan-5 NA 0.020 -BCB plan-5 MG 0.020 -BCB plan-5 C1A 0.020 -BCB plan-5 C4A 0.020 -BCB plan-6 C1A 0.020 -BCB plan-6 CHA 0.020 -BCB plan-6 NA 0.020 -BCB plan-6 C2A 0.020 -BCB plan-7 C4A 0.020 -BCB plan-7 CHB 0.020 -BCB plan-7 NA 0.020 -BCB plan-7 C3A 0.020 -BCB plan-7 HHB 0.020 -BCB plan-8 CGA 0.020 -BCB plan-8 CBA 0.020 -BCB plan-8 O1A 0.020 -BCB plan-8 O2A 0.020 -BCB plan-9 C1B 0.020 -BCB plan-9 CHB 0.020 -BCB plan-9 NB 0.020 -BCB plan-9 C2B 0.020 -BCB plan-9 C3B 0.020 -BCB plan-9 C4B 0.020 -BCB plan-9 CMB 0.020 -BCB plan-9 CAB 0.020 -BCB plan-9 CHC 0.020 -BCB plan-9 HHB 0.020 -BCB plan-9 HHC 0.020 -BCB plan-10 CAB 0.020 -BCB plan-10 C3B 0.020 -BCB plan-10 OBB 0.020 -BCB plan-10 CBB 0.020 -BCB plan-11 NC 0.020 -BCB plan-11 MG 0.020 -BCB plan-11 C1C 0.020 -BCB plan-11 C4C 0.020 -BCB plan-11 C2C 0.020 -BCB plan-11 C3C 0.020 -BCB plan-11 CHC 0.020 -BCB plan-11 CAC 0.020 -BCB plan-11 CHD 0.020 -BCB plan-11 CBC 0.020 -BCB plan-11 HAC1 0.020 -BCB plan-11 HHC 0.020 -BCB plan-11 HHD 0.020 -BCB plan-12 CGD 0.020 -BCB plan-12 CBD 0.020 -BCB plan-12 O1D 0.020 -BCB plan-12 O2D 0.020 -BCB plan-13 C2 0.020 -BCB plan-13 C1 0.020 -BCB plan-13 C3 0.020 -BCB plan-13 H2 0.020 -BCB plan-13 C4 0.020 -BCB plan-13 C5 0.020 +BCB plan-19 MG 0.060 +BCB plan-19 NA 0.060 +BCB plan-19 C1A 0.060 +BCB plan-19 C4A 0.060 +BCB plan-20 MG 0.060 +BCB plan-20 NB 0.060 +BCB plan-20 C1B 0.060 +BCB plan-20 C4B 0.060 +BCB plan-21 MG 0.060 +BCB plan-21 NC 0.060 +BCB plan-21 C1C 0.060 +BCB plan-21 C4C 0.060 +BCB plan-22 MG 0.060 +BCB plan-22 ND 0.060 +BCB plan-22 C1D 0.060 +BCB plan-22 C4D 0.060 +BCB plan-1 C1B 0.020 +BCB plan-1 C2B 0.020 +BCB plan-1 C3B 0.020 +BCB plan-1 C4B 0.020 +BCB plan-1 CAB 0.020 +BCB plan-1 CHB 0.020 +BCB plan-1 CHC 0.020 +BCB plan-1 CMB 0.020 +BCB plan-1 NB 0.020 +BCB plan-2 C1D 0.020 +BCB plan-2 C2D 0.020 +BCB plan-2 C3D 0.020 +BCB plan-2 C4D 0.020 +BCB plan-2 CAD 0.020 +BCB plan-2 CHA 0.020 +BCB plan-2 CHD 0.020 +BCB plan-2 CMD 0.020 +BCB plan-2 ND 0.020 +BCB plan-3 C1A 0.020 +BCB plan-3 C4D 0.020 +BCB plan-3 CBD 0.020 +BCB plan-3 CHA 0.020 +BCB plan-4 C1B 0.020 +BCB plan-4 C4A 0.020 +BCB plan-4 CHB 0.020 +BCB plan-4 HHB 0.020 +BCB plan-5 C1C 0.020 +BCB plan-5 C4B 0.020 +BCB plan-5 CHC 0.020 +BCB plan-5 HHC 0.020 +BCB plan-6 C1D 0.020 +BCB plan-6 C4C 0.020 +BCB plan-6 CHD 0.020 +BCB plan-6 HHD 0.020 +BCB plan-7 C1A 0.020 +BCB plan-7 C2A 0.020 +BCB plan-7 CHA 0.020 +BCB plan-7 NA 0.020 +BCB plan-8 C3A 0.020 +BCB plan-8 C4A 0.020 +BCB plan-8 CHB 0.020 +BCB plan-8 NA 0.020 +BCB plan-9 CBA 0.020 +BCB plan-9 CGA 0.020 +BCB plan-9 O1A 0.020 +BCB plan-9 O2A 0.020 +BCB plan-10 C3B 0.020 +BCB plan-10 CAB 0.020 +BCB plan-10 CBB 0.020 +BCB plan-10 OBB 0.020 +BCB plan-11 C1C 0.020 +BCB plan-11 C2C 0.020 +BCB plan-11 CHC 0.020 +BCB plan-11 NC 0.020 +BCB plan-12 C2C 0.020 +BCB plan-12 C3C 0.020 +BCB plan-12 C4C 0.020 +BCB plan-12 CAC 0.020 +BCB plan-13 C3C 0.020 +BCB plan-13 C4C 0.020 +BCB plan-13 CHD 0.020 +BCB plan-13 NC 0.020 +BCB plan-14 C3C 0.020 +BCB plan-14 CAC 0.020 +BCB plan-14 CBC 0.020 +BCB plan-14 HAC1 0.020 +BCB plan-15 C3D 0.020 +BCB plan-15 CAD 0.020 +BCB plan-15 CBD 0.020 +BCB plan-15 OBD 0.020 +BCB plan-16 CBD 0.020 +BCB plan-16 CGD 0.020 +BCB plan-16 O1D 0.020 +BCB plan-16 O2D 0.020 +BCB plan-17 C1 0.020 +BCB plan-17 C2 0.020 +BCB plan-17 C3 0.020 +BCB plan-17 H2 0.020 +BCB plan-18 C2 0.020 +BCB plan-18 C3 0.020 +BCB plan-18 C4 0.020 +BCB plan-18 C5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +BCB ring-1 CHA NO +BCB ring-1 C3D NO +BCB ring-1 C4D NO +BCB ring-1 CAD NO +BCB ring-1 CBD NO +BCB ring-2 NB YES +BCB ring-2 C1B YES +BCB ring-2 C2B YES +BCB ring-2 C3B YES +BCB ring-2 C4B YES +BCB ring-3 NC NO +BCB ring-3 C1C NO +BCB ring-3 C2C NO +BCB ring-3 C3C NO +BCB ring-3 C4C NO +BCB ring-4 ND YES +BCB ring-4 C1D YES +BCB ring-4 C2D YES +BCB ring-4 C3D YES +BCB ring-4 C4D YES +BCB ring-5 NA NO +BCB ring-5 C1A NO +BCB ring-5 C2A NO +BCB ring-5 C3A NO +BCB ring-5 C4A NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BCB acedrg 311 'dictionary generator' +BCB 'acedrg_database' 12 'data source' +BCB rdkit 2019.09.1 'Chemoinformatics tool' +BCB servalcat 0.4.93 'optimization tool' +BCB metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/BCL.cif b/b/BCL.cif index 965f22d67..61a9fb46a 100644 --- a/b/BCL.cif +++ b/b/BCL.cif @@ -7,158 +7,159 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BCL BCL 'BACTERIOCHLOROPHYLL A ' NON-POLYMER 140 66 . +BCL BCL "BACTERIOCHLOROPHYLL A" NON-POLYMER 139 65 . data_comp_BCL loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BCL O1D O O -0.500 0.000 0.000 0.000 -BCL CGD C C 0.000 1.155 0.305 0.372 -BCL O2D O O2 -0.500 1.532 1.440 0.006 -BCL CED C CH3 0.000 0.697 1.951 -1.169 -BCL HED3 H H 0.000 0.585 1.192 -1.912 -BCL HED2 H H 0.000 -0.277 2.243 -0.843 -BCL HED1 H H 0.000 1.162 2.797 -1.625 -BCL CBD C CH1 0.000 2.150 -0.670 1.049 -BCL HBD H H 0.000 2.938 -0.154 1.615 -BCL CAD C CR5 0.000 1.243 -1.593 1.954 -BCL OBD O O 0.000 0.386 -1.096 2.799 -BCL C3D C CR55 0.000 1.363 -2.976 1.393 -BCL C2D C CR5 0.000 1.150 -4.246 1.744 -BCL CMD C CH3 0.000 0.134 -4.788 2.706 -BCL HMD3 H H 0.000 0.485 -5.701 3.111 -BCL HMD2 H H 0.000 -0.020 -4.090 3.486 -BCL HMD1 H H 0.000 -0.779 -4.956 2.196 -BCL C1D C CR5 0.000 1.923 -4.949 0.804 -BCL CHD C C1 0.000 1.876 -6.327 0.631 -BCL HHD H H 0.000 1.185 -6.900 1.226 -BCL C4D C CR55 0.000 2.231 -2.941 0.304 -BCL ND N NR5 -1.000 2.526 -4.143 -0.143 -BCL MG MG MG 2.000 3.502 -4.383 -1.811 -BCL NC N N 0.000 3.369 -6.363 -1.254 -BCL C4C C C 0.000 2.666 -6.978 -0.256 -BCL C3C C CH1 0.000 2.571 -8.500 -0.420 -BCL H3C H H 0.000 1.652 -8.844 -0.916 -BCL CAC C CH2 0.000 2.889 -9.228 0.890 -BCL HAC1 H H 0.000 3.228 -10.230 0.621 -BCL HAC2 H H 0.000 1.954 -9.299 1.449 -BCL CBC C CH3 0.000 3.955 -8.541 1.758 -BCL HBC3 H H 0.000 4.887 -8.547 1.253 -BCL HBC2 H H 0.000 3.669 -7.537 1.950 -BCL HBC1 H H 0.000 4.054 -9.057 2.680 -BCL C2C C CH1 0.000 3.811 -8.709 -1.216 -BCL H2C H H 0.000 4.627 -9.147 -0.625 -BCL CMC C CH3 0.000 3.352 -9.610 -2.340 -BCL HMC3 H H 0.000 3.928 -10.498 -2.334 -BCL HMC2 H H 0.000 2.331 -9.849 -2.203 -BCL HMC1 H H 0.000 3.479 -9.110 -3.264 -BCL C1C C C 0.000 4.155 -7.345 -1.768 -BCL CHC C C1 0.000 5.138 -7.222 -2.761 -BCL HHC H H 0.000 5.586 -8.122 -3.147 -BCL NB N NR5 -1.000 5.018 -4.799 -2.990 -BCL C4B C CR5 0.000 5.556 -6.031 -3.263 -BCL C3B C CR5 0.000 6.617 -5.814 -4.176 -BCL CAB C C 0.000 7.629 -6.847 -4.666 -BCL CBB C CH3 0.000 8.572 -6.578 -5.807 -BCL HBB3 H H 0.000 9.510 -6.269 -5.426 -BCL HBB2 H H 0.000 8.697 -7.461 -6.379 -BCL HBB1 H H 0.000 8.173 -5.814 -6.423 -BCL OBB O O 0.000 7.581 -7.972 -4.333 -BCL C2B C CR5 0.000 6.752 -4.491 -4.349 -BCL CMB C CH3 0.000 7.638 -3.760 -5.317 -BCL HMB3 H H 0.000 7.841 -4.383 -6.148 -BCL HMB2 H H 0.000 7.150 -2.880 -5.646 -BCL HMB1 H H 0.000 8.546 -3.502 -4.838 -BCL C1B C CR5 0.000 5.772 -3.850 -3.623 -BCL CHB C C1 0.000 5.637 -2.451 -3.569 -BCL HHB H H 0.000 6.241 -1.875 -4.250 -BCL CHA C CR5 0.000 2.706 -1.648 -0.002 -BCL C1A C C 0.000 3.482 -1.338 -1.064 -BCL NA N N 0.000 3.964 -2.349 -1.882 -BCL C4A C C 0.000 4.806 -1.752 -2.727 -BCL C3A C CH1 0.000 4.797 -0.238 -2.745 -BCL H3A H H 0.000 5.785 0.219 -2.896 -BCL CMA C CH3 0.000 3.757 0.140 -3.805 -BCL HMA3 H H 0.000 3.607 -0.677 -4.463 -BCL HMA2 H H 0.000 2.840 0.384 -3.333 -BCL HMA1 H H 0.000 4.101 0.977 -4.357 -BCL C2A C CH1 0.000 4.181 0.004 -1.312 -BCL H2A H H 0.000 3.430 0.805 -1.365 -BCL CAA C CH2 0.000 5.169 0.308 -0.205 -BCL HAA1 H H 0.000 4.613 0.271 0.734 -BCL HAA2 H H 0.000 5.529 1.326 -0.374 -BCL CBA C CH2 0.000 6.341 -0.634 -0.133 -BCL HBA1 H H 0.000 6.836 -0.668 -1.106 -BCL HBA2 H H 0.000 5.986 -1.633 0.128 -BCL CGA C C 0.000 7.326 -0.151 0.922 -BCL O1A O O -0.500 7.365 0.986 1.441 -BCL O2A O O2 -0.500 8.238 -0.946 1.240 -BCL C1 C CH2 0.000 9.139 -0.626 2.352 -BCL H11 H H 0.000 8.854 0.350 2.750 -BCL H12 H H 0.000 10.157 -0.575 1.960 -BCL C2 C C1 0.000 9.072 -1.666 3.461 -BCL H2 H H 0.000 8.291 -1.574 4.197 -BCL C3 C C 0.000 9.915 -2.675 3.573 -BCL C4 C CH3 0.000 10.992 -2.918 2.560 -BCL H43 H H 0.000 11.914 -2.553 2.931 -BCL H42 H H 0.000 11.072 -3.957 2.373 -BCL H41 H H 0.000 10.749 -2.415 1.660 -BCL C5 C CH2 0.000 9.837 -3.726 4.705 -BCL H51 H H 0.000 10.252 -3.301 5.622 -BCL H52 H H 0.000 10.416 -4.607 4.420 -BCL C6 C CH2 0.000 8.363 -4.131 4.943 -BCL H61 H H 0.000 8.021 -4.848 4.194 -BCL H62 H H 0.000 7.705 -3.259 4.936 -BCL C7 C CH2 0.000 8.335 -4.783 6.328 -BCL H71 H H 0.000 8.243 -3.980 7.063 -BCL H72 H H 0.000 9.291 -5.293 6.466 -BCL C8 C CH1 0.000 7.210 -5.764 6.512 -BCL H8 H H 0.000 7.578 -6.666 7.022 -BCL C9 C CH3 0.000 6.519 -6.150 5.205 -BCL H93 H H 0.000 6.793 -7.138 4.938 -BCL H92 H H 0.000 5.469 -6.097 5.331 -BCL H91 H H 0.000 6.816 -5.483 4.438 -BCL C10 C CH2 0.000 6.237 -5.042 7.390 -BCL H101 H H 0.000 5.213 -5.181 7.038 -BCL H102 H H 0.000 6.464 -3.975 7.432 -BCL C11 C CH2 0.000 6.380 -5.632 8.741 -BCL H111 H H 0.000 7.424 -5.714 9.051 -BCL H112 H H 0.000 5.900 -6.610 8.821 -BCL C12 C CH2 0.000 5.663 -4.641 9.636 -BCL H121 H H 0.000 4.581 -4.768 9.557 -BCL H122 H H 0.000 5.928 -3.617 9.362 -BCL C13 C CH1 0.000 6.107 -4.916 11.076 -BCL H13 H H 0.000 7.205 -4.938 11.123 -BCL C14 C CH3 0.000 5.551 -6.288 11.470 -BCL H143 H H 0.000 6.331 -7.005 11.452 -BCL H142 H H 0.000 5.142 -6.238 12.446 -BCL H141 H H 0.000 4.795 -6.574 10.785 -BCL C15 C CH2 0.000 5.583 -3.855 12.017 -BCL H151 H H 0.000 5.857 -4.066 13.052 -BCL H152 H H 0.000 4.498 -3.753 11.942 -BCL C16 C CH2 0.000 6.239 -2.582 11.574 -BCL H161 H H 0.000 5.802 -2.235 10.635 -BCL H162 H H 0.000 7.312 -2.733 11.441 -BCL C17 C CH2 0.000 6.003 -1.549 12.652 -BCL H171 H H 0.000 6.007 -2.064 13.615 -BCL H172 H H 0.000 5.020 -1.105 12.482 -BCL C18 C CH1 0.000 7.066 -0.453 12.655 -BCL H18 H H 0.000 8.050 -0.850 12.370 -BCL C20 C CH3 0.000 6.654 0.723 11.745 -BCL H203 H H 0.000 7.517 1.154 11.306 -BCL H202 H H 0.000 6.009 0.372 10.980 -BCL H201 H H 0.000 6.148 1.458 12.319 -BCL C19 C CH3 0.000 7.080 0.084 14.062 -BCL H193 H H 0.000 7.431 1.082 14.052 -BCL H192 H H 0.000 6.099 0.054 14.457 -BCL H191 H H 0.000 7.721 -0.512 14.656 +BCL MG MG MG MG 2.00 41.780 47.927 22.593 +BCL CHA CHA C CR5 0 38.458 48.958 22.456 +BCL CHB CHB C C1 0 42.603 50.599 20.639 +BCL CHC CHC C C1 0 45.060 47.013 22.925 +BCL CHD CHD C C1 0 40.838 45.109 24.516 +BCL NA NA N NRD5 1 40.669 49.514 21.673 +BCL C1A C1A C CR5 0 39.322 49.818 21.788 +BCL C2A C2A C CH1 0 38.983 51.177 21.190 +BCL C3A C3A C CH1 0 40.197 51.366 20.223 +BCL C4A C4A C CR5 0 41.228 50.450 20.875 +BCL CMA CMA C CH3 0 39.894 50.996 18.766 +BCL CAA CAA C CH2 0 38.749 52.328 22.199 +BCL CBA CBA C CH2 0 39.623 52.348 23.460 +BCL CGA CGA C C 0 39.471 53.561 24.340 +BCL O1A O1A O O 0 38.489 54.274 24.387 +BCL O2A O2A O O 0 40.578 53.747 25.100 +BCL NB NB N NRD5 -1 43.593 48.702 21.859 +BCL C1B C1B C CR5 0 43.733 49.842 21.138 +BCL C2B C2B C CR5 0 45.086 50.143 20.994 +BCL C3B C3B C CR5 0 45.841 49.166 21.694 +BCL C4B C4B C CR5 0 44.869 48.246 22.177 +BCL CMB CMB C CH3 0 45.635 51.364 20.307 +BCL CAB CAB C C 0 47.295 48.958 21.822 +BCL OBB OBB O O 0 47.781 48.498 22.852 +BCL CBB CBB C CH3 0 48.218 49.140 20.648 +BCL NC NC N NRD5 1 42.766 46.312 23.525 +BCL C1C C1C C CR5 0 44.118 46.125 23.472 +BCL C2C C2C C CH1 0 44.534 44.767 24.042 +BCL C3C C3C C CH1 0 43.266 44.325 24.811 +BCL C4C C4C C CR5 0 42.210 45.284 24.256 +BCL CMC CMC C CH3 0 45.039 43.788 22.975 +BCL CAC CAC C CH2 0 43.385 44.272 26.381 +BCL CBC CBC C CH3 0 43.459 45.610 27.117 +BCL ND ND N NRD5 -1 40.040 47.115 23.362 +BCL C1D C1D C CR5 0 39.775 45.991 24.125 +BCL C2D C2D C CR5 0 38.392 45.949 24.415 +BCL C3D C3D C CR55 0 37.818 47.082 23.781 +BCL C4D C4D C CR55 0 38.850 47.757 23.153 +BCL CMD CMD C CH3 0 37.643 44.931 25.211 +BCL CAD CAD C CR5 0 36.573 47.819 23.536 +BCL OBD OBD O O 0 35.433 47.601 23.922 +BCL CBD CBD C CH1 0 36.945 49.040 22.605 +BCL CGD CGD C C 0 36.219 48.889 21.279 +BCL O1D O1D O O 0 36.241 47.882 20.620 +BCL O2D O2D O O 0 35.571 50.019 20.940 +BCL CED CED C CH3 0 34.848 50.050 19.682 +BCL C1 C1 C CH2 0 40.767 54.789 26.098 +BCL C2 C2 C C1 0 40.676 54.194 27.473 +BCL C3 C3 C C 0 41.633 53.645 28.240 +BCL C4 C4 C CH3 0 43.096 53.464 27.891 +BCL C5 C5 C CH2 0 41.256 53.139 29.623 +BCL C6 C6 C CH2 0 40.802 51.671 29.682 +BCL C7 C7 C CH2 0 41.343 50.833 30.871 +BCL C8 C8 C CH1 0 40.926 49.327 30.945 +BCL C9 C9 C CH3 0 41.472 48.485 29.758 +BCL C10 C10 C CH2 0 39.422 49.022 31.230 +BCL C11 C11 C CH2 0 39.013 49.045 32.715 +BCL C12 C12 C CH2 0 37.550 48.646 32.991 +BCL C13 C13 C CH1 0 37.007 48.998 34.413 +BCL C14 C14 C CH3 0 37.178 47.828 35.410 +BCL C15 C15 C CH2 0 35.552 49.558 34.415 +BCL C16 C16 C CH2 0 35.448 51.089 34.303 +BCL C17 C17 C CH2 0 34.022 51.664 34.331 +BCL C18 C18 C CH1 0 33.909 53.208 34.411 +BCL C19 C19 C CH3 0 32.982 53.680 35.550 +BCL C20 C20 C CH3 0 33.509 53.852 33.068 +BCL HHB HHB H H 0 42.838 51.290 20.042 +BCL HHC HHC H H 0 45.964 46.775 23.046 +BCL HHD HHD H H 0 40.590 44.332 24.992 +BCL H2A H2A H H 0 38.142 51.091 20.667 +BCL H3A H3A H H 0 40.530 52.303 20.207 +BCL HMA1 HMA1 H H 0 40.688 51.136 18.219 +BCL HMA2 HMA2 H H 0 39.170 51.555 18.425 +BCL HMA3 HMA3 H H 0 39.630 50.058 18.709 +BCL HAA1 HAA1 H H 0 37.806 52.290 22.483 +BCL HAA2 HAA2 H H 0 38.871 53.185 21.726 +BCL HBA1 HBA1 H H 0 40.565 52.276 23.190 +BCL HBA2 HBA2 H H 0 39.415 51.554 23.997 +BCL HMB1 HMB1 H H 0 46.487 51.607 20.703 +BCL HMB2 HMB2 H H 0 45.020 52.108 20.409 +BCL HMB3 HMB3 H H 0 45.760 51.178 19.362 +BCL HBB1 HBB1 H H 0 47.707 49.113 19.828 +BCL HBB2 HBB2 H H 0 48.876 48.431 20.641 +BCL HBB3 HBB3 H H 0 48.666 49.993 20.719 +BCL H2C H2C H H 0 45.300 44.894 24.663 +BCL H3C H3C H H 0 43.005 43.411 24.523 +BCL HMC1 HMC1 H H 0 45.257 42.931 23.387 +BCL HMC2 HMC2 H H 0 45.840 44.148 22.550 +BCL HMC3 HMC3 H H 0 44.351 43.653 22.297 +BCL HAC1 HAC1 H H 0 44.183 43.754 26.607 +BCL HAC2 HAC2 H H 0 42.614 43.779 26.722 +BCL HBC1 HBC1 H H 0 43.568 45.444 28.073 +BCL HBC2 HBC2 H H 0 42.636 46.116 26.977 +BCL HBC3 HBC3 H H 0 44.217 46.133 26.796 +BCL HMD1 HMD1 H H 0 36.867 45.347 25.622 +BCL HMD2 HMD2 H H 0 38.221 44.570 25.904 +BCL HMD3 HMD3 H H 0 37.352 44.211 24.626 +BCL HBD HBD H H 0 36.700 49.910 23.023 +BCL HED1 HED1 H H 0 35.465 49.882 18.951 +BCL HED2 HED2 H H 0 34.440 50.924 19.567 +BCL HED3 HED3 H H 0 34.158 49.368 19.689 +BCL H11 H11 H H 0 40.078 55.479 25.993 +BCL H12 H12 H H 0 41.644 55.209 25.967 +BCL H2 H2 H H 0 39.802 54.214 27.831 +BCL H41 H41 H H 0 43.274 53.783 26.996 +BCL H42 H42 H H 0 43.330 52.524 27.942 +BCL H43 H43 H H 0 43.645 53.962 28.517 +BCL H51 H51 H H 0 40.532 53.692 29.978 +BCL H52 H52 H H 0 42.021 53.255 30.223 +BCL H61 H61 H H 0 41.069 51.240 28.842 +BCL H62 H62 H H 0 39.821 51.663 29.715 +BCL H71 H71 H H 0 41.052 51.268 31.702 +BCL H72 H72 H H 0 42.324 50.878 30.852 +BCL H8 H8 H H 0 41.408 49.007 31.754 +BCL H91 H91 H H 0 41.313 47.540 29.925 +BCL H92 H92 H H 0 42.428 48.634 29.661 +BCL H93 H93 H H 0 41.021 48.743 28.937 +BCL H101 H101 H H 0 39.201 48.135 30.869 +BCL H102 H102 H H 0 38.867 49.675 30.750 +BCL H111 H111 H H 0 39.169 49.951 33.064 +BCL H112 H112 H H 0 39.601 48.434 33.213 +BCL H121 H121 H H 0 37.466 47.677 32.847 +BCL H122 H122 H H 0 36.983 49.086 32.320 +BCL H13 H13 H H 0 37.575 49.741 34.753 +BCL H141 H141 H H 0 36.884 48.104 36.295 +BCL H142 H142 H H 0 38.114 47.567 35.453 +BCL H143 H143 H H 0 36.646 47.069 35.118 +BCL H151 H151 H H 0 35.102 49.283 35.244 +BCL H152 H152 H H 0 35.054 49.158 33.668 +BCL H161 H161 H H 0 35.879 51.372 33.466 +BCL H162 H162 H H 0 35.959 51.489 35.042 +BCL H171 H171 H H 0 33.554 51.272 35.102 +BCL H172 H172 H H 0 33.555 51.351 33.525 +BCL H18 H18 H H 0 34.811 53.560 34.629 +BCL H191 H191 H H 0 32.973 54.652 35.587 +BCL H192 H192 H H 0 33.306 53.331 36.398 +BCL H193 H193 H H 0 32.078 53.355 35.393 +BCL H201 H201 H H 0 32.627 53.539 32.803 +BCL H202 H202 H H 0 34.155 53.606 32.384 +BCL H203 H203 H H 0 33.495 54.821 33.159 loop_ _chem_comp_tree.comp_id @@ -166,313 +167,458 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -BCL O1D n/a CGD START -BCL CGD O1D CBD . -BCL O2D CGD CED . -BCL CED O2D HED1 . -BCL HED3 CED . . -BCL HED2 CED . . -BCL HED1 CED . . -BCL CBD CGD CHA . -BCL HBD CBD . . -BCL CAD CBD C3D . -BCL OBD CAD . . -BCL C3D CAD C4D . -BCL C2D C3D C1D . -BCL CMD C2D HMD1 . -BCL HMD3 CMD . . -BCL HMD2 CMD . . -BCL HMD1 CMD . . -BCL C1D C2D CHD . -BCL CHD C1D HHD . -BCL HHD CHD . . -BCL C4D C3D ND . -BCL ND C4D MG . -BCL MG ND NB . -BCL NC MG C4C . -BCL C4C NC C3C . -BCL C3C C4C C2C . -BCL H3C C3C . . -BCL CAC C3C CBC . -BCL HAC1 CAC . . -BCL HAC2 CAC . . -BCL CBC CAC HBC1 . -BCL HBC3 CBC . . -BCL HBC2 CBC . . -BCL HBC1 CBC . . -BCL C2C C3C C1C . -BCL H2C C2C . . -BCL CMC C2C HMC1 . -BCL HMC3 CMC . . -BCL HMC2 CMC . . -BCL HMC1 CMC . . -BCL C1C C2C CHC . -BCL CHC C1C HHC . -BCL HHC CHC . . -BCL NB MG C4B . -BCL C4B NB C3B . -BCL C3B C4B C2B . -BCL CAB C3B OBB . -BCL CBB CAB HBB1 . -BCL HBB3 CBB . . -BCL HBB2 CBB . . -BCL HBB1 CBB . . -BCL OBB CAB . . -BCL C2B C3B C1B . -BCL CMB C2B HMB1 . -BCL HMB3 CMB . . -BCL HMB2 CMB . . -BCL HMB1 CMB . . -BCL C1B C2B CHB . -BCL CHB C1B HHB . -BCL HHB CHB . . -BCL CHA CBD C1A . -BCL C1A CHA NA . -BCL NA C1A C4A . -BCL C4A NA C3A . -BCL C3A C4A C2A . -BCL H3A C3A . . -BCL CMA C3A HMA1 . -BCL HMA3 CMA . . -BCL HMA2 CMA . . -BCL HMA1 CMA . . -BCL C2A C3A CAA . -BCL H2A C2A . . -BCL CAA C2A CBA . -BCL HAA1 CAA . . -BCL HAA2 CAA . . -BCL CBA CAA CGA . -BCL HBA1 CBA . . -BCL HBA2 CBA . . -BCL CGA CBA O2A . -BCL O1A CGA . . -BCL O2A CGA C1 . -BCL C1 O2A C2 . -BCL H11 C1 . . -BCL H12 C1 . . -BCL C2 C1 C3 . -BCL H2 C2 . . -BCL C3 C2 C5 . -BCL C4 C3 H41 . -BCL H43 C4 . . -BCL H42 C4 . . -BCL H41 C4 . . -BCL C5 C3 C6 . -BCL H51 C5 . . -BCL H52 C5 . . -BCL C6 C5 C7 . -BCL H61 C6 . . -BCL H62 C6 . . -BCL C7 C6 C8 . -BCL H71 C7 . . -BCL H72 C7 . . -BCL C8 C7 C10 . -BCL H8 C8 . . -BCL C9 C8 H91 . -BCL H93 C9 . . -BCL H92 C9 . . -BCL H91 C9 . . -BCL C10 C8 C11 . -BCL H101 C10 . . -BCL H102 C10 . . -BCL C11 C10 C12 . -BCL H111 C11 . . -BCL H112 C11 . . -BCL C12 C11 C13 . -BCL H121 C12 . . -BCL H122 C12 . . -BCL C13 C12 C15 . -BCL H13 C13 . . -BCL C14 C13 H141 . -BCL H143 C14 . . -BCL H142 C14 . . -BCL H141 C14 . . -BCL C15 C13 C16 . -BCL H151 C15 . . -BCL H152 C15 . . -BCL C16 C15 C17 . -BCL H161 C16 . . -BCL H162 C16 . . -BCL C17 C16 C18 . -BCL H171 C17 . . -BCL H172 C17 . . -BCL C18 C17 C19 . -BCL H18 C18 . . -BCL C20 C18 H201 . -BCL H203 C20 . . -BCL H202 C20 . . -BCL H201 C20 . . -BCL C19 C18 H191 . -BCL H193 C19 . . -BCL H192 C19 . . -BCL H191 C19 . END -BCL MG NA . ADD -BCL CHA C4D . ADD -BCL CHB C4A . ADD -BCL CHC C4B . ADD -BCL CHD C4C . ADD -BCL C1A C2A . ADD -BCL NB C1B . ADD -BCL NC C1C . ADD -BCL ND C1D . ADD +BCL O1D n/a CGD START +BCL CGD O1D CBD . +BCL O2D CGD CED . +BCL CED O2D HED1 . +BCL HED3 CED . . +BCL HED2 CED . . +BCL HED1 CED . . +BCL CBD CGD CHA . +BCL HBD CBD . . +BCL CAD CBD C3D . +BCL OBD CAD . . +BCL C3D CAD C4D . +BCL C2D C3D C1D . +BCL CMD C2D HMD1 . +BCL HMD3 CMD . . +BCL HMD2 CMD . . +BCL HMD1 CMD . . +BCL C1D C2D CHD . +BCL CHD C1D HHD . +BCL HHD CHD . . +BCL C4D C3D ND . +BCL ND C4D MG . +BCL MG ND NB . +BCL NC MG C4C . +BCL C4C NC C3C . +BCL C3C C4C C2C . +BCL H3C C3C . . +BCL CAC C3C CBC . +BCL HAC1 CAC . . +BCL HAC2 CAC . . +BCL CBC CAC HBC1 . +BCL HBC3 CBC . . +BCL HBC2 CBC . . +BCL HBC1 CBC . . +BCL C2C C3C C1C . +BCL H2C C2C . . +BCL CMC C2C HMC1 . +BCL HMC3 CMC . . +BCL HMC2 CMC . . +BCL HMC1 CMC . . +BCL C1C C2C CHC . +BCL CHC C1C HHC . +BCL HHC CHC . . +BCL NB MG C4B . +BCL C4B NB C3B . +BCL C3B C4B C2B . +BCL CAB C3B OBB . +BCL CBB CAB HBB1 . +BCL HBB3 CBB . . +BCL HBB2 CBB . . +BCL HBB1 CBB . . +BCL OBB CAB . . +BCL C2B C3B C1B . +BCL CMB C2B HMB1 . +BCL HMB3 CMB . . +BCL HMB2 CMB . . +BCL HMB1 CMB . . +BCL C1B C2B CHB . +BCL CHB C1B HHB . +BCL HHB CHB . . +BCL CHA CBD C1A . +BCL C1A CHA NA . +BCL NA C1A C4A . +BCL C4A NA C3A . +BCL C3A C4A C2A . +BCL H3A C3A . . +BCL CMA C3A HMA1 . +BCL HMA3 CMA . . +BCL HMA2 CMA . . +BCL HMA1 CMA . . +BCL C2A C3A CAA . +BCL H2A C2A . . +BCL CAA C2A CBA . +BCL HAA1 CAA . . +BCL HAA2 CAA . . +BCL CBA CAA CGA . +BCL HBA1 CBA . . +BCL HBA2 CBA . . +BCL CGA CBA O2A . +BCL O1A CGA . . +BCL O2A CGA C1 . +BCL C1 O2A C2 . +BCL H11 C1 . . +BCL H12 C1 . . +BCL C2 C1 C3 . +BCL H2 C2 . . +BCL C3 C2 C5 . +BCL C4 C3 H41 . +BCL H43 C4 . . +BCL H42 C4 . . +BCL H41 C4 . . +BCL C5 C3 C6 . +BCL H51 C5 . . +BCL H52 C5 . . +BCL C6 C5 C7 . +BCL H61 C6 . . +BCL H62 C6 . . +BCL C7 C6 C8 . +BCL H71 C7 . . +BCL H72 C7 . . +BCL C8 C7 C10 . +BCL H8 C8 . . +BCL C9 C8 H91 . +BCL H93 C9 . . +BCL H92 C9 . . +BCL H91 C9 . . +BCL C10 C8 C11 . +BCL H101 C10 . . +BCL H102 C10 . . +BCL C11 C10 C12 . +BCL H111 C11 . . +BCL H112 C11 . . +BCL C12 C11 C13 . +BCL H121 C12 . . +BCL H122 C12 . . +BCL C13 C12 C15 . +BCL H13 C13 . . +BCL C14 C13 H141 . +BCL H143 C14 . . +BCL H142 C14 . . +BCL H141 C14 . . +BCL C15 C13 C16 . +BCL H151 C15 . . +BCL H152 C15 . . +BCL C16 C15 C17 . +BCL H161 C16 . . +BCL H162 C16 . . +BCL C17 C16 C18 . +BCL H171 C17 . . +BCL H172 C17 . . +BCL C18 C17 C19 . +BCL H18 C18 . . +BCL C20 C18 H201 . +BCL H203 C20 . . +BCL H202 C20 . . +BCL H201 C20 . . +BCL C19 C18 H191 . +BCL H193 C19 . . +BCL H192 C19 . . +BCL H191 C19 . END +BCL MG NA . ADD +BCL CHA C4D . ADD +BCL CHB C4A . ADD +BCL CHC C4B . ADD +BCL CHD C4C . ADD +BCL C1A C2A . ADD +BCL NB C1B . ADD +BCL NC C1C . ADD +BCL ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +BCL CHA C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]CH){1|H<1>,1|O<1>,2|C<4>,3|C<3>} +BCL CHB C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +BCL CHC C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +BCL CHD C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +BCL NA N[5](C[5]C[5]2)(C[5]C[5]C){1|C<3>,2|H<1>,3|C<4>} +BCL C1A C[5](C[5]C[5,5a]C[5])(C[5]C[5]CH)(N[5]C[5]){1|C<4>,1|N<2>,2|H<1>,4|C<3>} +BCL C2A C[5](C[5]C[5]N[5])(C[5]C[5]CH)(CCHH)(H){1|C<4>,2|C<3>} +BCL C3A C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H){1|C<3>} +BCL C4A C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +BCL CMA C(C[5]C[5]2H)(H)3 +BCL CAA C(C[5]C[5]2H)(CCHH)(H)2 +BCL CBA C(CC[5]HH)(COO)(H)2 +BCL CGA C(CCHH)(OC)(O) +BCL O1A O(CCO) +BCL O2A O(CCHH)(CCO) +BCL NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +BCL C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){2|C<3>} +BCL C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +BCL C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO){1|C<3>} +BCL C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +BCL CMB C(C[5a]C[5a]2)(H)3 +BCL CAB C(C[5a]C[5a]2)(CH3)(O) +BCL OBB O(CC[5a]C) +BCL CBB C(CC[5a]O)(H)3 +BCL NC N[5](C[5]C[5]C)2{2|C<4>,2|H<1>} +BCL C1C C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +BCL C2C C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H){1|C<3>} +BCL C3C C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(H){1|C<3>} +BCL C4C C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +BCL CMC C(C[5]C[5]2H)(H)3 +BCL CAC C(C[5]C[5]2H)(CH3)(H)2 +BCL CBC C(CC[5]HH)(H)3 +BCL ND N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +BCL C1D C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5]H){2|C<3>} +BCL C2D C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} +BCL C3D C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){1|H<1>,3|C<3>} +BCL C4D C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a])(C[5]C[5]2){1|H<1>,1|N<2>,1|O<1>,2|C<3>,2|C<4>} +BCL CMD C(C[5a]C[5,5a]C[5a])(H)3 +BCL CAD C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(O){1|C<4>,1|N<2>,2|C<3>} +BCL OBD O(C[5]C[5,5a]C[5]) +BCL CBD C[5](C[5]C[5,5a]C[5])(C[5]C[5,5a]O)(COO)(H){1|C<3>,1|C<4>,2|N<2>} +BCL CGD C(C[5]C[5]2H)(OC)(O) +BCL O1D O(CC[5]O) +BCL O2D O(CC[5]O)(CH3) +BCL CED C(OC)(H)3 +BCL C1 C(CCH)(OC)(H)2 +BCL C2 C(CHHO)(CCC)(H) +BCL C3 C(CCHH)(CH3)(CCH) +BCL C4 C(CCC)(H)3 +BCL C5 C(CCHH)(CCC)(H)2 +BCL C6 C(CCHH)2(H)2 +BCL C7 C(CCCH)(CCHH)(H)2 +BCL C8 C(CCHH)2(CH3)(H) +BCL C9 C(CCCH)(H)3 +BCL C10 C(CCCH)(CCHH)(H)2 +BCL C11 C(CCHH)2(H)2 +BCL C12 C(CCCH)(CCHH)(H)2 +BCL C13 C(CCHH)2(CH3)(H) +BCL C14 C(CCCH)(H)3 +BCL C15 C(CCCH)(CCHH)(H)2 +BCL C16 C(CCHH)2(H)2 +BCL C17 C(CCCH)(CCHH)(H)2 +BCL C18 C(CCHH)(CH3)2(H) +BCL C19 C(CCCH)(H)3 +BCL C20 C(CCCH)(H)3 +BCL HHB H(CC[5a]C[5]) +BCL HHC H(CC[5a]C[5]) +BCL HHD H(CC[5a]C[5]) +BCL H2A H(C[5]C[5]2C) +BCL H3A H(C[5]C[5]2C) +BCL HMA1 H(CC[5]HH) +BCL HMA2 H(CC[5]HH) +BCL HMA3 H(CC[5]HH) +BCL HAA1 H(CC[5]CH) +BCL HAA2 H(CC[5]CH) +BCL HBA1 H(CCCH) +BCL HBA2 H(CCCH) +BCL HMB1 H(CC[5a]HH) +BCL HMB2 H(CC[5a]HH) +BCL HMB3 H(CC[5a]HH) +BCL HBB1 H(CCHH) +BCL HBB2 H(CCHH) +BCL HBB3 H(CCHH) +BCL H2C H(C[5]C[5]2C) +BCL H3C H(C[5]C[5]2C) +BCL HMC1 H(CC[5]HH) +BCL HMC2 H(CC[5]HH) +BCL HMC3 H(CC[5]HH) +BCL HAC1 H(CC[5]CH) +BCL HAC2 H(CC[5]CH) +BCL HBC1 H(CCHH) +BCL HBC2 H(CCHH) +BCL HBC3 H(CCHH) +BCL HMD1 H(CC[5a]HH) +BCL HMD2 H(CC[5a]HH) +BCL HMD3 H(CC[5a]HH) +BCL HBD H(C[5]C[5]2C) +BCL HED1 H(CHHO) +BCL HED2 H(CHHO) +BCL HED3 H(CHHO) +BCL H11 H(CCHO) +BCL H12 H(CCHO) +BCL H2 H(CCC) +BCL H41 H(CCHH) +BCL H42 H(CCHH) +BCL H43 H(CCHH) +BCL H51 H(CCCH) +BCL H52 H(CCCH) +BCL H61 H(CCCH) +BCL H62 H(CCCH) +BCL H71 H(CCCH) +BCL H72 H(CCCH) +BCL H8 H(CC3) +BCL H91 H(CCHH) +BCL H92 H(CCHH) +BCL H93 H(CCHH) +BCL H101 H(CCCH) +BCL H102 H(CCCH) +BCL H111 H(CCCH) +BCL H112 H(CCCH) +BCL H121 H(CCCH) +BCL H122 H(CCCH) +BCL H13 H(CC3) +BCL H141 H(CCHH) +BCL H142 H(CCHH) +BCL H143 H(CCHH) +BCL H151 H(CCCH) +BCL H152 H(CCCH) +BCL H161 H(CCCH) +BCL H162 H(CCCH) +BCL H171 H(CCCH) +BCL H172 H(CCCH) +BCL H18 H(CC3) +BCL H191 H(CCHH) +BCL H192 H(CCHH) +BCL H193 H(CCHH) +BCL H201 H(CCHH) +BCL H202 H(CCHH) +BCL H203 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BCL MG NA single 1.955 0.020 1.955 0.020 -BCL NB MG single 2.035 0.020 2.035 0.020 -BCL NC MG single 1.955 0.020 1.955 0.020 -BCL MG ND single 2.035 0.020 2.035 0.020 -BCL C1A CHA single 1.490 0.020 1.490 0.020 -BCL CHA C4D double 1.490 0.020 1.490 0.020 -BCL CHA CBD single 1.480 0.020 1.480 0.020 -BCL CHB C4A double 1.340 0.020 1.340 0.020 -BCL CHB C1B single 1.483 0.020 1.483 0.020 -BCL HHB CHB single 1.082 0.013 0.975 0.010 -BCL CHC C4B single 1.483 0.020 1.483 0.020 -BCL CHC C1C double 1.340 0.020 1.340 0.020 -BCL HHC CHC single 1.082 0.013 0.975 0.010 -BCL CHD C4C single 1.475 0.020 1.475 0.020 -BCL CHD C1D double 1.483 0.020 1.483 0.020 -BCL HHD CHD single 1.082 0.013 0.975 0.010 -BCL NA C1A double 1.260 0.020 1.260 0.020 -BCL C4A NA single 1.330 0.020 1.330 0.020 -BCL C1A C2A single 1.500 0.020 1.500 0.020 -BCL C2A C3A single 1.524 0.020 1.524 0.020 -BCL CAA C2A single 1.524 0.020 1.524 0.020 -BCL H2A C2A single 1.089 0.010 0.989 0.005 -BCL C3A C4A single 1.500 0.020 1.500 0.020 -BCL CMA C3A single 1.524 0.020 1.524 0.020 -BCL H3A C3A single 1.089 0.010 0.989 0.005 -BCL HMA1 CMA single 1.089 0.010 0.989 0.005 -BCL HMA2 CMA single 1.089 0.010 0.989 0.005 -BCL HMA3 CMA single 1.089 0.010 0.989 0.005 -BCL CBA CAA single 1.524 0.020 1.524 0.020 -BCL HAA1 CAA single 1.089 0.010 0.989 0.005 -BCL HAA2 CAA single 1.089 0.010 0.989 0.005 -BCL CGA CBA single 1.510 0.020 1.510 0.020 -BCL HBA1 CBA single 1.089 0.010 0.989 0.005 -BCL HBA2 CBA single 1.089 0.010 0.989 0.005 -BCL O1A CGA double 1.220 0.020 1.220 0.020 -BCL O2A CGA single 1.454 0.020 1.454 0.020 -BCL C1 O2A single 1.426 0.020 1.426 0.020 -BCL NB C1B single 1.337 0.020 1.337 0.020 -BCL C4B NB single 1.337 0.020 1.337 0.020 -BCL C1B C2B double 1.490 0.020 1.490 0.020 -BCL C2B C3B single 1.490 0.020 1.490 0.020 -BCL CMB C2B single 1.506 0.020 1.506 0.020 -BCL C3B C4B double 1.490 0.020 1.490 0.020 -BCL CAB C3B single 1.490 0.020 1.490 0.020 -BCL HMB1 CMB single 1.089 0.010 0.989 0.005 -BCL HMB2 CMB single 1.089 0.010 0.989 0.005 -BCL HMB3 CMB single 1.089 0.010 0.989 0.005 -BCL OBB CAB double 1.220 0.020 1.220 0.020 -BCL CBB CAB single 1.500 0.020 1.500 0.020 -BCL HBB1 CBB single 1.089 0.010 0.989 0.005 -BCL HBB2 CBB single 1.089 0.010 0.989 0.005 -BCL HBB3 CBB single 1.089 0.010 0.989 0.005 -BCL NC C1C single 1.330 0.020 1.330 0.020 -BCL C4C NC double 1.260 0.020 1.260 0.020 -BCL C1C C2C single 1.500 0.020 1.500 0.020 -BCL C2C C3C single 1.524 0.020 1.524 0.020 -BCL CMC C2C single 1.524 0.020 1.524 0.020 -BCL H2C C2C single 1.089 0.010 0.989 0.005 -BCL C3C C4C single 1.500 0.020 1.500 0.020 -BCL CAC C3C single 1.524 0.020 1.524 0.020 -BCL H3C C3C single 1.089 0.010 0.989 0.005 -BCL HMC1 CMC single 1.089 0.010 0.989 0.005 -BCL HMC2 CMC single 1.089 0.010 0.989 0.005 -BCL HMC3 CMC single 1.089 0.010 0.989 0.005 -BCL CBC CAC single 1.513 0.020 1.513 0.020 -BCL HAC1 CAC single 1.089 0.010 0.989 0.005 -BCL HAC2 CAC single 1.089 0.010 0.989 0.005 -BCL HBC1 CBC single 1.089 0.010 0.989 0.005 -BCL HBC2 CBC single 1.089 0.010 0.989 0.005 -BCL HBC3 CBC single 1.089 0.010 0.989 0.005 -BCL ND C1D single 1.337 0.020 1.337 0.020 -BCL ND C4D single 1.395 0.020 1.395 0.020 -BCL C1D C2D single 1.490 0.020 1.490 0.020 -BCL C2D C3D double 1.490 0.020 1.490 0.020 -BCL CMD C2D single 1.506 0.020 1.506 0.020 -BCL C4D C3D single 1.390 0.020 1.390 0.020 -BCL C3D CAD single 1.490 0.020 1.490 0.020 -BCL HMD1 CMD single 1.089 0.010 0.989 0.005 -BCL HMD2 CMD single 1.089 0.010 0.989 0.005 -BCL HMD3 CMD single 1.089 0.010 0.989 0.005 -BCL OBD CAD double 1.285 0.020 1.285 0.020 -BCL CAD CBD single 1.480 0.020 1.480 0.020 -BCL CBD CGD single 1.500 0.020 1.500 0.020 -BCL HBD CBD single 1.089 0.010 0.989 0.005 -BCL CGD O1D double 1.220 0.020 1.220 0.020 -BCL O2D CGD single 1.454 0.020 1.454 0.020 -BCL CED O2D single 1.426 0.020 1.426 0.020 -BCL HED1 CED single 1.089 0.010 0.989 0.005 -BCL HED2 CED single 1.089 0.010 0.989 0.005 -BCL HED3 CED single 1.089 0.010 0.989 0.005 -BCL C2 C1 single 1.510 0.020 1.510 0.020 -BCL H11 C1 single 1.089 0.010 0.989 0.005 -BCL H12 C1 single 1.089 0.010 0.989 0.005 -BCL C3 C2 double 1.340 0.020 1.340 0.020 -BCL H2 C2 single 1.082 0.013 0.975 0.010 -BCL C4 C3 single 1.500 0.020 1.500 0.020 -BCL C5 C3 single 1.510 0.020 1.510 0.020 -BCL H41 C4 single 1.089 0.010 0.989 0.005 -BCL H42 C4 single 1.089 0.010 0.989 0.005 -BCL H43 C4 single 1.089 0.010 0.989 0.005 -BCL C6 C5 single 1.524 0.020 1.524 0.020 -BCL H51 C5 single 1.089 0.010 0.989 0.005 -BCL H52 C5 single 1.089 0.010 0.989 0.005 -BCL C7 C6 single 1.524 0.020 1.524 0.020 -BCL H61 C6 single 1.089 0.010 0.989 0.005 -BCL H62 C6 single 1.089 0.010 0.989 0.005 -BCL C8 C7 single 1.524 0.020 1.524 0.020 -BCL H71 C7 single 1.089 0.010 0.989 0.005 -BCL H72 C7 single 1.089 0.010 0.989 0.005 -BCL C9 C8 single 1.524 0.020 1.524 0.020 -BCL C10 C8 single 1.524 0.020 1.524 0.020 -BCL H8 C8 single 1.089 0.010 0.989 0.005 -BCL H91 C9 single 1.089 0.010 0.989 0.005 -BCL H92 C9 single 1.089 0.010 0.989 0.005 -BCL H93 C9 single 1.089 0.010 0.989 0.005 -BCL C11 C10 single 1.524 0.020 1.524 0.020 -BCL H101 C10 single 1.089 0.010 0.989 0.005 -BCL H102 C10 single 1.089 0.010 0.989 0.005 -BCL C12 C11 single 1.524 0.020 1.524 0.020 -BCL H111 C11 single 1.089 0.010 0.989 0.005 -BCL H112 C11 single 1.089 0.010 0.989 0.005 -BCL C13 C12 single 1.524 0.020 1.524 0.020 -BCL H121 C12 single 1.089 0.010 0.989 0.005 -BCL H122 C12 single 1.089 0.010 0.989 0.005 -BCL C14 C13 single 1.524 0.020 1.524 0.020 -BCL C15 C13 single 1.524 0.020 1.524 0.020 -BCL H13 C13 single 1.089 0.010 0.989 0.005 -BCL H141 C14 single 1.089 0.010 0.989 0.005 -BCL H142 C14 single 1.089 0.010 0.989 0.005 -BCL H143 C14 single 1.089 0.010 0.989 0.005 -BCL C16 C15 single 1.524 0.020 1.524 0.020 -BCL H151 C15 single 1.089 0.010 0.989 0.005 -BCL H152 C15 single 1.089 0.010 0.989 0.005 -BCL C17 C16 single 1.524 0.020 1.524 0.020 -BCL H161 C16 single 1.089 0.010 0.989 0.005 -BCL H162 C16 single 1.089 0.010 0.989 0.005 -BCL C18 C17 single 1.524 0.020 1.524 0.020 -BCL H171 C17 single 1.089 0.010 0.989 0.005 -BCL H172 C17 single 1.089 0.010 0.989 0.005 -BCL C19 C18 single 1.524 0.020 1.524 0.020 -BCL C20 C18 single 1.524 0.020 1.524 0.020 -BCL H18 C18 single 1.089 0.010 0.989 0.005 -BCL H191 C19 single 1.089 0.010 0.989 0.005 -BCL H192 C19 single 1.089 0.010 0.989 0.005 -BCL H193 C19 single 1.089 0.010 0.989 0.005 -BCL H201 C20 single 1.089 0.010 0.989 0.005 -BCL H202 C20 single 1.089 0.010 0.989 0.005 -BCL H203 C20 single 1.089 0.010 0.989 0.005 +BCL MG NA SINGLE n 2.08 0.04 2.08 0.04 +BCL MG NB SINGLE n 2.08 0.04 2.08 0.04 +BCL MG NC SINGLE n 2.08 0.04 2.08 0.04 +BCL MG ND SINGLE n 2.08 0.04 2.08 0.04 +BCL CHA C1A SINGLE n 1.381 0.0127 1.381 0.0127 +BCL CHA C4D DOUBLE n 1.461 0.0200 1.461 0.0200 +BCL CHA CBD SINGLE n 1.518 0.0100 1.518 0.0100 +BCL CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +BCL CHB C1B SINGLE n 1.435 0.0190 1.435 0.0190 +BCL CHC C4B SINGLE n 1.440 0.0200 1.440 0.0200 +BCL CHC C1C DOUBLE n 1.393 0.0200 1.393 0.0200 +BCL CHD C4C SINGLE n 1.393 0.0200 1.393 0.0200 +BCL CHD C1D DOUBLE n 1.435 0.0190 1.435 0.0190 +BCL NA C1A DOUBLE n 1.369 0.0152 1.369 0.0152 +BCL NA C4A SINGLE n 1.349 0.0124 1.349 0.0124 +BCL C1A C2A SINGLE n 1.510 0.0135 1.510 0.0135 +BCL C2A C3A SINGLE n 1.558 0.0100 1.558 0.0100 +BCL C2A CAA SINGLE n 1.530 0.0133 1.530 0.0133 +BCL C3A C4A SINGLE n 1.522 0.0143 1.522 0.0143 +BCL C3A CMA SINGLE n 1.522 0.0172 1.522 0.0172 +BCL CAA CBA SINGLE n 1.526 0.0118 1.526 0.0118 +BCL CBA CGA SINGLE n 1.498 0.0167 1.498 0.0167 +BCL CGA O1A DOUBLE n 1.205 0.0181 1.205 0.0181 +BCL CGA O2A SINGLE n 1.343 0.0157 1.343 0.0157 +BCL O2A C1 SINGLE n 1.447 0.0143 1.447 0.0143 +BCL NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +BCL NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +BCL C1B C2B DOUBLE y 1.379 0.0175 1.379 0.0175 +BCL C2B C3B SINGLE y 1.399 0.0200 1.399 0.0200 +BCL C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +BCL C3B C4B DOUBLE y 1.402 0.0197 1.402 0.0197 +BCL C3B CAB SINGLE n 1.466 0.0100 1.466 0.0100 +BCL CAB OBB DOUBLE n 1.227 0.0200 1.227 0.0200 +BCL CAB CBB SINGLE n 1.495 0.0200 1.495 0.0200 +BCL NC C1C SINGLE n 1.365 0.0200 1.365 0.0200 +BCL NC C4C DOUBLE n 1.365 0.0200 1.365 0.0200 +BCL C1C C2C SINGLE n 1.522 0.0143 1.522 0.0143 +BCL C2C C3C SINGLE n 1.540 0.0103 1.540 0.0103 +BCL C2C CMC SINGLE n 1.522 0.0172 1.522 0.0172 +BCL C3C C4C SINGLE n 1.521 0.0135 1.521 0.0135 +BCL C3C CAC SINGLE n 1.537 0.0200 1.537 0.0200 +BCL CAC CBC SINGLE n 1.514 0.0200 1.514 0.0200 +BCL ND C1D SINGLE y 1.388 0.0200 1.388 0.0200 +BCL ND C4D SINGLE y 1.388 0.0200 1.388 0.0200 +BCL C1D C2D SINGLE y 1.403 0.0200 1.403 0.0200 +BCL C2D C3D DOUBLE y 1.421 0.0200 1.421 0.0200 +BCL C2D CMD SINGLE n 1.493 0.0100 1.493 0.0100 +BCL C3D C4D SINGLE y 1.395 0.0200 1.395 0.0200 +BCL C3D CAD SINGLE n 1.467 0.0164 1.467 0.0164 +BCL CAD OBD DOUBLE n 1.223 0.0100 1.223 0.0100 +BCL CAD CBD SINGLE n 1.579 0.0100 1.579 0.0100 +BCL CBD CGD SINGLE n 1.518 0.0100 1.518 0.0100 +BCL CGD O1D DOUBLE n 1.200 0.0109 1.200 0.0109 +BCL CGD O2D SINGLE n 1.331 0.0167 1.331 0.0167 +BCL O2D CED SINGLE n 1.449 0.0100 1.449 0.0100 +BCL C1 C2 SINGLE n 1.481 0.0200 1.481 0.0200 +BCL C2 C3 DOUBLE n 1.330 0.0100 1.330 0.0100 +BCL C3 C4 SINGLE n 1.506 0.0100 1.506 0.0100 +BCL C3 C5 SINGLE n 1.510 0.0101 1.510 0.0101 +BCL C5 C6 SINGLE n 1.515 0.0200 1.515 0.0200 +BCL C6 C7 SINGLE n 1.518 0.0200 1.518 0.0200 +BCL C7 C8 SINGLE n 1.516 0.0200 1.516 0.0200 +BCL C8 C9 SINGLE n 1.524 0.0200 1.524 0.0200 +BCL C8 C10 SINGLE n 1.516 0.0200 1.516 0.0200 +BCL C10 C11 SINGLE n 1.531 0.0135 1.531 0.0135 +BCL C11 C12 SINGLE n 1.531 0.0135 1.531 0.0135 +BCL C12 C13 SINGLE n 1.516 0.0200 1.516 0.0200 +BCL C13 C14 SINGLE n 1.524 0.0200 1.524 0.0200 +BCL C13 C15 SINGLE n 1.516 0.0200 1.516 0.0200 +BCL C15 C16 SINGLE n 1.531 0.0135 1.531 0.0135 +BCL C16 C17 SINGLE n 1.531 0.0135 1.531 0.0135 +BCL C17 C18 SINGLE n 1.508 0.0200 1.508 0.0200 +BCL C18 C19 SINGLE n 1.519 0.0200 1.519 0.0200 +BCL C18 C20 SINGLE n 1.519 0.0200 1.519 0.0200 +BCL CHB HHB SINGLE n 1.085 0.0150 0.944 0.0100 +BCL CHC HHC SINGLE n 1.085 0.0150 0.944 0.0100 +BCL CHD HHD SINGLE n 1.085 0.0150 0.944 0.0100 +BCL C2A H2A SINGLE n 1.092 0.0100 0.992 0.0161 +BCL C3A H3A SINGLE n 1.092 0.0100 0.994 0.0103 +BCL CMA HMA1 SINGLE n 1.092 0.0100 0.975 0.0200 +BCL CMA HMA2 SINGLE n 1.092 0.0100 0.975 0.0200 +BCL CMA HMA3 SINGLE n 1.092 0.0100 0.975 0.0200 +BCL CAA HAA1 SINGLE n 1.092 0.0100 0.985 0.0191 +BCL CAA HAA2 SINGLE n 1.092 0.0100 0.985 0.0191 +BCL CBA HBA1 SINGLE n 1.092 0.0100 0.981 0.0172 +BCL CBA HBA2 SINGLE n 1.092 0.0100 0.981 0.0172 +BCL CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +BCL CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +BCL CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +BCL CBB HBB1 SINGLE n 1.092 0.0100 0.967 0.0175 +BCL CBB HBB2 SINGLE n 1.092 0.0100 0.967 0.0175 +BCL CBB HBB3 SINGLE n 1.092 0.0100 0.967 0.0175 +BCL C2C H2C SINGLE n 1.092 0.0100 0.994 0.0103 +BCL C3C H3C SINGLE n 1.092 0.0100 0.993 0.0101 +BCL CMC HMC1 SINGLE n 1.092 0.0100 0.975 0.0200 +BCL CMC HMC2 SINGLE n 1.092 0.0100 0.975 0.0200 +BCL CMC HMC3 SINGLE n 1.092 0.0100 0.975 0.0200 +BCL CAC HAC1 SINGLE n 1.092 0.0100 0.977 0.0163 +BCL CAC HAC2 SINGLE n 1.092 0.0100 0.977 0.0163 +BCL CBC HBC1 SINGLE n 1.092 0.0100 0.976 0.0140 +BCL CBC HBC2 SINGLE n 1.092 0.0100 0.976 0.0140 +BCL CBC HBC3 SINGLE n 1.092 0.0100 0.976 0.0140 +BCL CMD HMD1 SINGLE n 1.092 0.0100 0.972 0.0113 +BCL CMD HMD2 SINGLE n 1.092 0.0100 0.972 0.0113 +BCL CMD HMD3 SINGLE n 1.092 0.0100 0.972 0.0113 +BCL CBD HBD SINGLE n 1.092 0.0100 0.995 0.0100 +BCL CED HED1 SINGLE n 1.092 0.0100 0.971 0.0163 +BCL CED HED2 SINGLE n 1.092 0.0100 0.971 0.0163 +BCL CED HED3 SINGLE n 1.092 0.0100 0.971 0.0163 +BCL C1 H11 SINGLE n 1.092 0.0100 0.982 0.0200 +BCL C1 H12 SINGLE n 1.092 0.0100 0.982 0.0200 +BCL C2 H2 SINGLE n 1.085 0.0150 0.943 0.0155 +BCL C4 H41 SINGLE n 1.092 0.0100 0.969 0.0191 +BCL C4 H42 SINGLE n 1.092 0.0100 0.969 0.0191 +BCL C4 H43 SINGLE n 1.092 0.0100 0.969 0.0191 +BCL C5 H51 SINGLE n 1.092 0.0100 0.977 0.0121 +BCL C5 H52 SINGLE n 1.092 0.0100 0.977 0.0121 +BCL C6 H61 SINGLE n 1.092 0.0100 0.982 0.0161 +BCL C6 H62 SINGLE n 1.092 0.0100 0.982 0.0161 +BCL C7 H71 SINGLE n 1.092 0.0100 0.982 0.0111 +BCL C7 H72 SINGLE n 1.092 0.0100 0.982 0.0111 +BCL C8 H8 SINGLE n 1.092 0.0100 0.994 0.0103 +BCL C9 H91 SINGLE n 1.092 0.0100 0.972 0.0156 +BCL C9 H92 SINGLE n 1.092 0.0100 0.972 0.0156 +BCL C9 H93 SINGLE n 1.092 0.0100 0.972 0.0156 +BCL C10 H101 SINGLE n 1.092 0.0100 0.982 0.0111 +BCL C10 H102 SINGLE n 1.092 0.0100 0.982 0.0111 +BCL C11 H111 SINGLE n 1.092 0.0100 0.982 0.0163 +BCL C11 H112 SINGLE n 1.092 0.0100 0.982 0.0163 +BCL C12 H121 SINGLE n 1.092 0.0100 0.982 0.0111 +BCL C12 H122 SINGLE n 1.092 0.0100 0.982 0.0111 +BCL C13 H13 SINGLE n 1.092 0.0100 0.994 0.0103 +BCL C14 H141 SINGLE n 1.092 0.0100 0.972 0.0156 +BCL C14 H142 SINGLE n 1.092 0.0100 0.972 0.0156 +BCL C14 H143 SINGLE n 1.092 0.0100 0.972 0.0156 +BCL C15 H151 SINGLE n 1.092 0.0100 0.982 0.0111 +BCL C15 H152 SINGLE n 1.092 0.0100 0.982 0.0111 +BCL C16 H161 SINGLE n 1.092 0.0100 0.982 0.0163 +BCL C16 H162 SINGLE n 1.092 0.0100 0.982 0.0163 +BCL C17 H171 SINGLE n 1.092 0.0100 0.982 0.0111 +BCL C17 H172 SINGLE n 1.092 0.0100 0.982 0.0111 +BCL C18 H18 SINGLE n 1.092 0.0100 0.992 0.0164 +BCL C19 H191 SINGLE n 1.092 0.0100 0.972 0.0156 +BCL C19 H192 SINGLE n 1.092 0.0100 0.972 0.0156 +BCL C19 H193 SINGLE n 1.092 0.0100 0.972 0.0156 +BCL C20 H201 SINGLE n 1.092 0.0100 0.972 0.0156 +BCL C20 H202 SINGLE n 1.092 0.0100 0.972 0.0156 +BCL C20 H203 SINGLE n 1.092 0.0100 0.972 0.0156 loop_ _chem_comp_angle.comp_id @@ -481,290 +627,290 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BCL O1D CGD O2D 119.000 3.000 -BCL O1D CGD CBD 120.500 3.000 -BCL O2D CGD CBD 120.000 3.000 -BCL CGD O2D CED 120.000 3.000 -BCL O2D CED HED3 109.470 3.000 -BCL O2D CED HED2 109.470 3.000 -BCL O2D CED HED1 109.470 3.000 -BCL HED3 CED HED2 109.470 3.000 -BCL HED3 CED HED1 109.470 3.000 -BCL HED2 CED HED1 109.470 3.000 -BCL CGD CBD HBD 108.810 3.000 -BCL CGD CBD CAD 109.500 3.000 -BCL CGD CBD CHA 109.500 3.000 -BCL HBD CBD CAD 109.470 3.000 -BCL HBD CBD CHA 109.470 3.000 -BCL CAD CBD CHA 109.500 3.000 -BCL CBD CAD OBD 108.000 3.000 -BCL CBD CAD C3D 108.000 3.000 -BCL OBD CAD C3D 108.000 3.000 -BCL CAD C3D C2D 108.000 3.000 -BCL CAD C3D C4D 108.000 3.000 -BCL C2D C3D C4D 108.000 3.000 -BCL C3D C2D CMD 108.000 3.000 -BCL C3D C2D C1D 108.000 3.000 -BCL CMD C2D C1D 126.000 3.000 -BCL C2D CMD HMD3 109.470 3.000 -BCL C2D CMD HMD2 109.470 3.000 -BCL C2D CMD HMD1 109.470 3.000 -BCL HMD3 CMD HMD2 109.470 3.000 -BCL HMD3 CMD HMD1 109.470 3.000 -BCL HMD2 CMD HMD1 109.470 3.000 -BCL C2D C1D CHD 117.000 3.000 -BCL C2D C1D ND 108.000 3.000 -BCL CHD C1D ND 108.000 3.000 -BCL C1D CHD HHD 120.000 3.000 -BCL C1D CHD C4C 120.000 3.000 -BCL HHD CHD C4C 120.000 3.000 -BCL C3D C4D ND 108.000 3.000 -BCL C3D C4D CHA 108.000 3.000 -BCL ND C4D CHA 108.000 3.000 -BCL C4D ND MG 108.000 3.000 -BCL C4D ND C1D 108.000 3.000 -BCL MG ND C1D 126.000 3.000 -BCL ND MG NC 90.000 3.000 -BCL ND MG NB 144.000 3.000 -BCL ND MG NA 90.000 3.000 -BCL NC MG NB 90.000 3.000 -BCL NC MG NA 180.000 3.000 -BCL NB MG NA 90.000 3.000 -BCL MG NC C4C 120.000 3.000 -BCL MG NC C1C 120.000 3.000 -BCL C4C NC C1C 120.000 3.000 -BCL NC C4C C3C 116.500 3.000 -BCL NC C4C CHD 116.500 3.000 -BCL C3C C4C CHD 120.000 3.000 -BCL C4C C3C H3C 108.810 3.000 -BCL C4C C3C CAC 109.470 3.000 -BCL C4C C3C C2C 109.470 3.000 -BCL H3C C3C CAC 108.340 3.000 -BCL H3C C3C C2C 108.340 3.000 -BCL CAC C3C C2C 111.000 3.000 -BCL C3C CAC HAC1 109.470 3.000 -BCL C3C CAC HAC2 109.470 3.000 -BCL C3C CAC CBC 111.000 3.000 -BCL HAC1 CAC HAC2 107.900 3.000 -BCL HAC1 CAC CBC 109.470 3.000 -BCL HAC2 CAC CBC 109.470 3.000 -BCL CAC CBC HBC3 109.470 3.000 -BCL CAC CBC HBC2 109.470 3.000 -BCL CAC CBC HBC1 109.470 3.000 -BCL HBC3 CBC HBC2 109.470 3.000 -BCL HBC3 CBC HBC1 109.470 3.000 -BCL HBC2 CBC HBC1 109.470 3.000 -BCL C3C C2C H2C 108.340 3.000 -BCL C3C C2C CMC 111.000 3.000 -BCL C3C C2C C1C 109.470 3.000 -BCL H2C C2C CMC 108.340 3.000 -BCL H2C C2C C1C 108.810 3.000 -BCL CMC C2C C1C 109.470 3.000 -BCL C2C CMC HMC3 109.470 3.000 -BCL C2C CMC HMC2 109.470 3.000 -BCL C2C CMC HMC1 109.470 3.000 -BCL HMC3 CMC HMC2 109.470 3.000 -BCL HMC3 CMC HMC1 109.470 3.000 -BCL HMC2 CMC HMC1 109.470 3.000 -BCL C2C C1C CHC 120.000 3.000 -BCL C2C C1C NC 116.500 3.000 -BCL CHC C1C NC 116.500 3.000 -BCL C1C CHC HHC 120.000 3.000 -BCL C1C CHC C4B 120.000 3.000 -BCL HHC CHC C4B 120.000 3.000 -BCL MG NB C4B 126.000 3.000 -BCL MG NB C1B 126.000 3.000 -BCL C4B NB C1B 108.000 3.000 -BCL NB C4B C3B 108.000 3.000 -BCL NB C4B CHC 108.000 3.000 -BCL C3B C4B CHC 117.000 3.000 -BCL C4B C3B CAB 117.000 3.000 -BCL C4B C3B C2B 108.000 3.000 -BCL CAB C3B C2B 117.000 3.000 -BCL C3B CAB CBB 116.500 3.000 -BCL C3B CAB OBB 120.500 3.000 -BCL CBB CAB OBB 123.000 3.000 -BCL CAB CBB HBB3 109.470 3.000 -BCL CAB CBB HBB2 109.470 3.000 -BCL CAB CBB HBB1 109.470 3.000 -BCL HBB3 CBB HBB2 109.470 3.000 -BCL HBB3 CBB HBB1 109.470 3.000 -BCL HBB2 CBB HBB1 109.470 3.000 -BCL C3B C2B CMB 126.000 3.000 -BCL C3B C2B C1B 108.000 3.000 -BCL CMB C2B C1B 126.000 3.000 -BCL C2B CMB HMB3 109.470 3.000 -BCL C2B CMB HMB2 109.470 3.000 -BCL C2B CMB HMB1 109.470 3.000 -BCL HMB3 CMB HMB2 109.470 3.000 -BCL HMB3 CMB HMB1 109.470 3.000 -BCL HMB2 CMB HMB1 109.470 3.000 -BCL C2B C1B CHB 117.000 3.000 -BCL C2B C1B NB 108.000 3.000 -BCL CHB C1B NB 108.000 3.000 -BCL C1B CHB HHB 120.000 3.000 -BCL C1B CHB C4A 120.000 3.000 -BCL HHB CHB C4A 120.000 3.000 -BCL CBD CHA C1A 108.000 3.000 -BCL CBD CHA C4D 108.000 3.000 -BCL C1A CHA C4D 108.000 3.000 -BCL CHA C1A NA 120.000 3.000 -BCL CHA C1A C2A 120.000 3.000 -BCL NA C1A C2A 116.500 3.000 -BCL C1A NA C4A 120.000 3.000 -BCL C1A NA MG 120.000 3.000 -BCL C4A NA MG 120.000 3.000 -BCL NA C4A C3A 116.500 3.000 -BCL NA C4A CHB 116.500 3.000 -BCL C3A C4A CHB 120.000 3.000 -BCL C4A C3A H3A 108.810 3.000 -BCL C4A C3A CMA 109.470 3.000 -BCL C4A C3A C2A 109.470 3.000 -BCL H3A C3A CMA 108.340 3.000 -BCL H3A C3A C2A 108.340 3.000 -BCL CMA C3A C2A 111.000 3.000 -BCL C3A CMA HMA3 109.470 3.000 -BCL C3A CMA HMA2 109.470 3.000 -BCL C3A CMA HMA1 109.470 3.000 -BCL HMA3 CMA HMA2 109.470 3.000 -BCL HMA3 CMA HMA1 109.470 3.000 -BCL HMA2 CMA HMA1 109.470 3.000 -BCL C3A C2A H2A 108.340 3.000 -BCL C3A C2A CAA 111.000 3.000 -BCL C3A C2A C1A 109.470 3.000 -BCL H2A C2A CAA 108.340 3.000 -BCL H2A C2A C1A 108.810 3.000 -BCL CAA C2A C1A 109.470 3.000 -BCL C2A CAA HAA1 109.470 3.000 -BCL C2A CAA HAA2 109.470 3.000 -BCL C2A CAA CBA 111.000 3.000 -BCL HAA1 CAA HAA2 107.900 3.000 -BCL HAA1 CAA CBA 109.470 3.000 -BCL HAA2 CAA CBA 109.470 3.000 -BCL CAA CBA HBA1 109.470 3.000 -BCL CAA CBA HBA2 109.470 3.000 -BCL CAA CBA CGA 109.470 3.000 -BCL HBA1 CBA HBA2 107.900 3.000 -BCL HBA1 CBA CGA 109.470 3.000 -BCL HBA2 CBA CGA 109.470 3.000 -BCL CBA CGA O1A 120.500 3.000 -BCL CBA CGA O2A 120.000 3.000 -BCL O1A CGA O2A 119.000 3.000 -BCL CGA O2A C1 120.000 3.000 -BCL O2A C1 H11 109.470 3.000 -BCL O2A C1 H12 109.470 3.000 -BCL O2A C1 C2 109.500 3.000 -BCL H11 C1 H12 107.900 3.000 -BCL H11 C1 C2 109.470 3.000 -BCL H12 C1 C2 109.470 3.000 -BCL C1 C2 H2 120.000 3.000 -BCL C1 C2 C3 120.500 3.000 -BCL H2 C2 C3 120.000 3.000 -BCL C2 C3 C4 120.000 3.000 -BCL C2 C3 C5 120.000 3.000 -BCL C4 C3 C5 120.000 3.000 -BCL C3 C4 H43 109.470 3.000 -BCL C3 C4 H42 109.470 3.000 -BCL C3 C4 H41 109.470 3.000 -BCL H43 C4 H42 109.470 3.000 -BCL H43 C4 H41 109.470 3.000 -BCL H42 C4 H41 109.470 3.000 -BCL C3 C5 H51 109.470 3.000 -BCL C3 C5 H52 109.470 3.000 -BCL C3 C5 C6 109.470 3.000 -BCL H51 C5 H52 107.900 3.000 -BCL H51 C5 C6 109.470 3.000 -BCL H52 C5 C6 109.470 3.000 -BCL C5 C6 H61 109.470 3.000 -BCL C5 C6 H62 109.470 3.000 -BCL C5 C6 C7 111.000 3.000 -BCL H61 C6 H62 107.900 3.000 -BCL H61 C6 C7 109.470 3.000 -BCL H62 C6 C7 109.470 3.000 -BCL C6 C7 H71 109.470 3.000 -BCL C6 C7 H72 109.470 3.000 -BCL C6 C7 C8 111.000 3.000 -BCL H71 C7 H72 107.900 3.000 -BCL H71 C7 C8 109.470 3.000 -BCL H72 C7 C8 109.470 3.000 -BCL C7 C8 H8 108.340 3.000 -BCL C7 C8 C9 111.000 3.000 -BCL C7 C8 C10 109.470 3.000 -BCL H8 C8 C9 108.340 3.000 -BCL H8 C8 C10 108.340 3.000 -BCL C9 C8 C10 111.000 3.000 -BCL C8 C9 H93 109.470 3.000 -BCL C8 C9 H92 109.470 3.000 -BCL C8 C9 H91 109.470 3.000 -BCL H93 C9 H92 109.470 3.000 -BCL H93 C9 H91 109.470 3.000 -BCL H92 C9 H91 109.470 3.000 -BCL C8 C10 H101 109.470 3.000 -BCL C8 C10 H102 109.470 3.000 -BCL C8 C10 C11 111.000 3.000 -BCL H101 C10 H102 107.900 3.000 -BCL H101 C10 C11 109.470 3.000 -BCL H102 C10 C11 109.470 3.000 -BCL C10 C11 H111 109.470 3.000 -BCL C10 C11 H112 109.470 3.000 -BCL C10 C11 C12 111.000 3.000 -BCL H111 C11 H112 107.900 3.000 -BCL H111 C11 C12 109.470 3.000 -BCL H112 C11 C12 109.470 3.000 -BCL C11 C12 H121 109.470 3.000 -BCL C11 C12 H122 109.470 3.000 -BCL C11 C12 C13 111.000 3.000 -BCL H121 C12 H122 107.900 3.000 -BCL H121 C12 C13 109.470 3.000 -BCL H122 C12 C13 109.470 3.000 -BCL C12 C13 H13 108.340 3.000 -BCL C12 C13 C14 111.000 3.000 -BCL C12 C13 C15 109.470 3.000 -BCL H13 C13 C14 108.340 3.000 -BCL H13 C13 C15 108.340 3.000 -BCL C14 C13 C15 111.000 3.000 -BCL C13 C14 H143 109.470 3.000 -BCL C13 C14 H142 109.470 3.000 -BCL C13 C14 H141 109.470 3.000 -BCL H143 C14 H142 109.470 3.000 -BCL H143 C14 H141 109.470 3.000 -BCL H142 C14 H141 109.470 3.000 -BCL C13 C15 H151 109.470 3.000 -BCL C13 C15 H152 109.470 3.000 -BCL C13 C15 C16 111.000 3.000 -BCL H151 C15 H152 107.900 3.000 -BCL H151 C15 C16 109.470 3.000 -BCL H152 C15 C16 109.470 3.000 -BCL C15 C16 H161 109.470 3.000 -BCL C15 C16 H162 109.470 3.000 -BCL C15 C16 C17 111.000 3.000 -BCL H161 C16 H162 107.900 3.000 -BCL H161 C16 C17 109.470 3.000 -BCL H162 C16 C17 109.470 3.000 -BCL C16 C17 H171 109.470 3.000 -BCL C16 C17 H172 109.470 3.000 -BCL C16 C17 C18 111.000 3.000 -BCL H171 C17 H172 107.900 3.000 -BCL H171 C17 C18 109.470 3.000 -BCL H172 C17 C18 109.470 3.000 -BCL C17 C18 H18 108.340 3.000 -BCL C17 C18 C20 111.000 3.000 -BCL C17 C18 C19 111.000 3.000 -BCL H18 C18 C20 108.340 3.000 -BCL H18 C18 C19 108.340 3.000 -BCL C20 C18 C19 111.000 3.000 -BCL C18 C20 H203 109.470 3.000 -BCL C18 C20 H202 109.470 3.000 -BCL C18 C20 H201 109.470 3.000 -BCL H203 C20 H202 109.470 3.000 -BCL H203 C20 H201 109.470 3.000 -BCL H202 C20 H201 109.470 3.000 -BCL C18 C19 H193 109.470 3.000 -BCL C18 C19 H192 109.470 3.000 -BCL C18 C19 H191 109.470 3.000 -BCL H193 C19 H192 109.470 3.000 -BCL H193 C19 H191 109.470 3.000 -BCL H192 C19 H191 109.470 3.000 +BCL MG NA C1A 125.9545 5.0 +BCL MG NA C4A 125.9545 5.0 +BCL MG NB C1B 127.1020 5.0 +BCL MG NB C4B 127.1020 5.0 +BCL MG NC C1C 125.6290 5.0 +BCL MG NC C4C 125.6290 5.0 +BCL MG ND C1D 126.8340 5.0 +BCL MG ND C4D 126.8340 5.0 +BCL C1A CHA C4D 128.223 3.00 +BCL C1A CHA CBD 126.054 1.50 +BCL C4D CHA CBD 105.724 1.50 +BCL C4A CHB C1B 126.280 3.00 +BCL C4A CHB HHB 116.721 1.50 +BCL C1B CHB HHB 116.999 3.00 +BCL C4B CHC C1C 126.280 3.00 +BCL C4B CHC HHC 116.999 3.00 +BCL C1C CHC HHC 116.721 1.50 +BCL C4C CHD C1D 126.280 3.00 +BCL C4C CHD HHD 116.721 1.50 +BCL C1D CHD HHD 116.999 3.00 +BCL C1A NA C4A 108.091 1.50 +BCL CHA C1A NA 120.852 1.50 +BCL CHA C1A C2A 125.976 1.50 +BCL NA C1A C2A 113.172 1.50 +BCL C1A C2A C3A 101.706 1.50 +BCL C1A C2A CAA 112.476 3.00 +BCL C1A C2A H2A 110.823 3.00 +BCL C3A C2A CAA 112.326 3.00 +BCL C3A C2A H2A 110.493 3.00 +BCL CAA C2A H2A 108.352 2.14 +BCL C2A C3A C4A 101.953 1.50 +BCL C2A C3A CMA 112.414 1.50 +BCL C2A C3A H3A 110.907 3.00 +BCL C4A C3A CMA 112.951 1.50 +BCL C4A C3A H3A 110.632 3.00 +BCL CMA C3A H3A 106.927 3.00 +BCL CHB C4A NA 124.242 1.50 +BCL CHB C4A C3A 122.183 2.05 +BCL NA C4A C3A 113.574 1.50 +BCL C3A CMA HMA1 109.886 1.50 +BCL C3A CMA HMA2 109.886 1.50 +BCL C3A CMA HMA3 109.886 1.50 +BCL HMA1 CMA HMA2 109.374 2.18 +BCL HMA1 CMA HMA3 109.374 2.18 +BCL HMA2 CMA HMA3 109.374 2.18 +BCL C2A CAA CBA 114.776 1.50 +BCL C2A CAA HAA1 108.647 1.50 +BCL C2A CAA HAA2 108.647 1.50 +BCL CBA CAA HAA1 108.901 1.50 +BCL CBA CAA HAA2 108.901 1.50 +BCL HAA1 CAA HAA2 107.711 1.50 +BCL CAA CBA CGA 112.753 3.00 +BCL CAA CBA HBA1 108.907 1.50 +BCL CAA CBA HBA2 108.907 1.50 +BCL CGA CBA HBA1 108.908 1.50 +BCL CGA CBA HBA2 108.908 1.50 +BCL HBA1 CBA HBA2 107.539 1.50 +BCL CBA CGA O1A 125.336 1.50 +BCL CBA CGA O2A 111.652 1.50 +BCL O1A CGA O2A 123.012 1.56 +BCL CGA O2A C1 116.186 3.00 +BCL C1B NB C4B 105.796 3.00 +BCL CHB C1B NB 122.477 3.00 +BCL CHB C1B C2B 128.232 3.00 +BCL NB C1B C2B 109.291 1.50 +BCL C1B C2B C3B 108.186 3.00 +BCL C1B C2B CMB 125.622 1.50 +BCL C3B C2B CMB 126.192 1.55 +BCL C2B C3B C4B 107.432 3.00 +BCL C2B C3B CAB 128.774 3.00 +BCL C4B C3B CAB 123.794 3.00 +BCL CHC C4B NB 121.757 3.00 +BCL CHC C4B C3B 128.949 3.00 +BCL NB C4B C3B 109.294 2.29 +BCL C2B CMB HMB1 109.572 1.50 +BCL C2B CMB HMB2 109.572 1.50 +BCL C2B CMB HMB3 109.572 1.50 +BCL HMB1 CMB HMB2 109.322 1.87 +BCL HMB1 CMB HMB3 109.322 1.87 +BCL HMB2 CMB HMB3 109.322 1.87 +BCL C3B CAB OBB 120.779 1.85 +BCL C3B CAB CBB 119.704 1.52 +BCL OBB CAB CBB 119.517 1.72 +BCL CAB CBB HBB1 109.479 1.50 +BCL CAB CBB HBB2 109.479 1.50 +BCL CAB CBB HBB3 109.479 1.50 +BCL HBB1 CBB HBB2 109.388 2.41 +BCL HBB1 CBB HBB3 109.388 2.41 +BCL HBB2 CBB HBB3 109.388 2.41 +BCL C1C NC C4C 108.742 1.50 +BCL CHC C1C NC 125.593 3.00 +BCL CHC C1C C2C 121.744 2.05 +BCL NC C1C C2C 112.663 1.78 +BCL C1C C2C C3C 102.545 1.50 +BCL C1C C2C CMC 112.951 1.50 +BCL C1C C2C H2C 110.632 3.00 +BCL C3C C2C CMC 114.019 3.00 +BCL C3C C2C H2C 109.899 3.00 +BCL CMC C2C H2C 106.927 3.00 +BCL C2C C3C C4C 102.545 1.50 +BCL C2C C3C CAC 112.961 3.00 +BCL C2C C3C H3C 109.899 3.00 +BCL C4C C3C CAC 111.549 3.00 +BCL C4C C3C H3C 111.033 3.00 +BCL CAC C3C H3C 108.400 2.05 +BCL CHD C4C NC 125.472 3.00 +BCL CHD C4C C3C 121.986 2.63 +BCL NC C4C C3C 112.542 1.78 +BCL C2C CMC HMC1 109.886 1.50 +BCL C2C CMC HMC2 109.886 1.50 +BCL C2C CMC HMC3 109.886 1.50 +BCL HMC1 CMC HMC2 109.374 2.18 +BCL HMC1 CMC HMC3 109.374 2.18 +BCL HMC2 CMC HMC3 109.374 2.18 +BCL C3C CAC CBC 113.110 2.02 +BCL C3C CAC HAC1 108.658 1.50 +BCL C3C CAC HAC2 108.658 1.50 +BCL CBC CAC HAC1 108.987 1.50 +BCL CBC CAC HAC2 108.987 1.50 +BCL HAC1 CAC HAC2 107.939 1.50 +BCL CAC CBC HBC1 109.934 3.00 +BCL CAC CBC HBC2 109.934 3.00 +BCL CAC CBC HBC3 109.934 3.00 +BCL HBC1 CBC HBC2 109.357 2.19 +BCL HBC1 CBC HBC3 109.357 2.19 +BCL HBC2 CBC HBC3 109.357 2.19 +BCL C1D ND C4D 106.332 3.00 +BCL CHD C1D ND 122.578 3.00 +BCL CHD C1D C2D 128.332 3.00 +BCL ND C1D C2D 109.090 1.50 +BCL C1D C2D C3D 107.688 3.00 +BCL C1D C2D CMD 126.278 3.00 +BCL C3D C2D CMD 126.034 2.54 +BCL C2D C3D C4D 108.166 3.00 +BCL C2D C3D CAD 143.238 2.44 +BCL C4D C3D CAD 108.596 3.00 +BCL CHA C4D ND 138.344 3.00 +BCL CHA C4D C3D 112.932 3.00 +BCL ND C4D C3D 108.723 3.00 +BCL C2D CMD HMD1 109.553 1.50 +BCL C2D CMD HMD2 109.553 1.50 +BCL C2D CMD HMD3 109.553 1.50 +BCL HMD1 CMD HMD2 109.464 1.50 +BCL HMD1 CMD HMD3 109.464 1.50 +BCL HMD2 CMD HMD3 109.464 1.50 +BCL C3D CAD OBD 130.496 1.50 +BCL C3D CAD CBD 106.575 1.50 +BCL OBD CAD CBD 122.928 1.50 +BCL CHA CBD CAD 104.366 1.50 +BCL CHA CBD CGD 112.379 1.50 +BCL CHA CBD HBD 109.659 1.50 +BCL CAD CBD CGD 108.936 3.00 +BCL CAD CBD HBD 112.478 3.00 +BCL CGD CBD HBD 108.997 2.84 +BCL CBD CGD O1D 124.250 1.50 +BCL CBD CGD O2D 112.094 1.50 +BCL O1D CGD O2D 123.655 1.75 +BCL CGD O2D CED 116.110 1.50 +BCL O2D CED HED1 109.385 1.50 +BCL O2D CED HED2 109.385 1.50 +BCL O2D CED HED3 109.385 1.50 +BCL HED1 CED HED2 109.526 2.98 +BCL HED1 CED HED3 109.526 2.98 +BCL HED2 CED HED3 109.526 2.98 +BCL O2A C1 C2 109.743 3.00 +BCL O2A C1 H11 109.337 1.50 +BCL O2A C1 H12 109.337 1.50 +BCL C2 C1 H11 109.744 1.70 +BCL C2 C1 H12 109.744 1.70 +BCL H11 C1 H12 108.530 1.50 +BCL C1 C2 C3 126.687 1.50 +BCL C1 C2 H2 116.859 3.00 +BCL C3 C2 H2 116.454 1.50 +BCL C2 C3 C4 123.136 3.00 +BCL C2 C3 C5 121.464 3.00 +BCL C4 C3 C5 115.400 1.50 +BCL C3 C4 H41 109.593 1.50 +BCL C3 C4 H42 109.593 1.50 +BCL C3 C4 H43 109.593 1.50 +BCL H41 C4 H42 109.310 2.16 +BCL H41 C4 H43 109.310 2.16 +BCL H42 C4 H43 109.310 2.16 +BCL C3 C5 C6 113.665 2.18 +BCL C3 C5 H51 108.787 1.50 +BCL C3 C5 H52 108.787 1.50 +BCL C6 C5 H51 108.443 1.50 +BCL C6 C5 H52 108.443 1.50 +BCL H51 C5 H52 107.670 1.50 +BCL C5 C6 C7 113.945 2.56 +BCL C5 C6 H61 108.455 2.25 +BCL C5 C6 H62 108.455 2.25 +BCL C7 C6 H61 108.686 1.50 +BCL C7 C6 H62 108.686 1.50 +BCL H61 C6 H62 107.566 1.82 +BCL C6 C7 C8 113.555 1.50 +BCL C6 C7 H71 108.411 1.50 +BCL C6 C7 H72 108.411 1.50 +BCL C8 C7 H71 108.535 1.50 +BCL C8 C7 H72 108.535 1.50 +BCL H71 C7 H72 107.516 1.50 +BCL C7 C8 C9 111.582 1.50 +BCL C7 C8 C10 112.181 3.00 +BCL C7 C8 H8 106.964 2.50 +BCL C9 C8 C10 111.582 1.50 +BCL C9 C8 H8 108.047 1.59 +BCL C10 C8 H8 106.964 2.50 +BCL C8 C9 H91 109.709 1.50 +BCL C8 C9 H92 109.709 1.50 +BCL C8 C9 H93 109.709 1.50 +BCL H91 C9 H92 109.390 1.50 +BCL H91 C9 H93 109.390 1.50 +BCL H92 C9 H93 109.390 1.50 +BCL C8 C10 C11 113.555 1.50 +BCL C8 C10 H101 108.535 1.50 +BCL C8 C10 H102 108.535 1.50 +BCL C11 C10 H101 108.411 1.50 +BCL C11 C10 H102 108.411 1.50 +BCL H101 C10 H102 107.516 1.50 +BCL C10 C11 C12 114.412 3.00 +BCL C10 C11 H111 108.686 1.50 +BCL C10 C11 H112 108.686 1.50 +BCL C12 C11 H111 108.686 1.50 +BCL C12 C11 H112 108.686 1.50 +BCL H111 C11 H112 107.566 1.82 +BCL C11 C12 C13 113.555 1.50 +BCL C11 C12 H121 108.411 1.50 +BCL C11 C12 H122 108.411 1.50 +BCL C13 C12 H121 108.535 1.50 +BCL C13 C12 H122 108.535 1.50 +BCL H121 C12 H122 107.516 1.50 +BCL C12 C13 C14 111.582 1.50 +BCL C12 C13 C15 112.181 3.00 +BCL C12 C13 H13 106.964 2.50 +BCL C14 C13 C15 111.582 1.50 +BCL C14 C13 H13 108.047 1.59 +BCL C15 C13 H13 106.964 2.50 +BCL C13 C14 H141 109.709 1.50 +BCL C13 C14 H142 109.709 1.50 +BCL C13 C14 H143 109.709 1.50 +BCL H141 C14 H142 109.390 1.50 +BCL H141 C14 H143 109.390 1.50 +BCL H142 C14 H143 109.390 1.50 +BCL C13 C15 C16 113.555 1.50 +BCL C13 C15 H151 108.535 1.50 +BCL C13 C15 H152 108.535 1.50 +BCL C16 C15 H151 108.411 1.50 +BCL C16 C15 H152 108.411 1.50 +BCL H151 C15 H152 107.516 1.50 +BCL C15 C16 C17 114.412 3.00 +BCL C15 C16 H161 108.686 1.50 +BCL C15 C16 H162 108.686 1.50 +BCL C17 C16 H161 108.686 1.50 +BCL C17 C16 H162 108.686 1.50 +BCL H161 C16 H162 107.566 1.82 +BCL C16 C17 C18 115.401 1.50 +BCL C16 C17 H171 108.411 1.50 +BCL C16 C17 H172 108.411 1.50 +BCL C18 C17 H171 108.450 1.50 +BCL C18 C17 H172 108.450 1.50 +BCL H171 C17 H172 107.516 1.50 +BCL C17 C18 C19 111.499 3.00 +BCL C17 C18 C20 111.499 3.00 +BCL C17 C18 H18 107.743 1.50 +BCL C19 C18 C20 110.647 1.82 +BCL C19 C18 H18 107.962 1.81 +BCL C20 C18 H18 107.962 1.81 +BCL C18 C19 H191 109.527 1.50 +BCL C18 C19 H192 109.527 1.50 +BCL C18 C19 H193 109.527 1.50 +BCL H191 C19 H192 109.390 1.50 +BCL H191 C19 H193 109.390 1.50 +BCL H192 C19 H193 109.390 1.50 +BCL C18 C20 H201 109.527 1.50 +BCL C18 C20 H202 109.527 1.50 +BCL C18 C20 H203 109.527 1.50 +BCL H201 C20 H202 109.390 1.50 +BCL H201 C20 H203 109.390 1.50 +BCL H202 C20 H203 109.390 1.50 +BCL NA MG NB 90.0 5.0 +BCL NA MG NC 180.0 5.0 +BCL NA MG ND 90.0 5.0 +BCL NB MG NC 90.0 5.0 +BCL NB MG ND 180.0 5.0 +BCL NC MG ND 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -776,76 +922,72 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BCL var_1 O1D CGD O2D CED -19.270 20.000 1 -BCL var_2 CGD O2D CED HED1 -166.341 20.000 1 -BCL var_3 O1D CGD CBD CHA 73.890 20.000 3 -BCL CONST_1 CGD CBD CAD C3D 120.000 0.000 0 -BCL CONST_2 CBD CAD C3D C4D 0.000 0.000 0 -BCL CONST_3 CAD C3D C2D C1D -150.000 0.000 0 -BCL var_4 C3D C2D CMD HMD1 86.541 20.000 1 -BCL CONST_4 C3D C2D C1D CHD 180.000 0.000 0 -BCL var_5 C2D C1D CHD C4C 180.000 20.000 1 -BCL var_6 C1D CHD C4C NC 0.000 20.000 1 -BCL CONST_5 CAD C3D C4D ND 180.000 0.000 0 -BCL CONST_6 C3D C4D ND MG 180.000 0.000 0 -BCL CONST_7 C4D ND C1D C2D 0.000 0.000 0 -BCL var_7 C1D ND MG NC 0.000 20.000 1 -BCL var_8 C1A NA MG ND 0.000 20.000 1 -BCL var_9 C4C NC MG ND 0.000 20.000 1 -BCL CONST_8 MG NC C1C C2C 180.000 0.000 0 -BCL CONST_9 MG NC C4C C3C 180.000 0.000 0 -BCL var_10 NC C4C C3C C2C 30.000 20.000 3 -BCL var_11 C4C C3C CAC CBC -34.263 20.000 3 -BCL var_12 C3C CAC CBC HBC1 175.005 20.000 3 -BCL var_13 C4C C3C C2C C1C -30.000 20.000 3 -BCL var_14 C3C C2C CMC HMC1 117.562 20.000 3 -BCL var_15 C3C C2C C1C CHC 180.000 20.000 3 -BCL var_16 C2C C1C CHC C4B 180.000 20.000 1 -BCL var_17 C1C CHC C4B NB 0.000 20.000 1 -BCL var_18 C4B NB MG NC 0.000 20.000 1 -BCL CONST_10 MG NB C1B C2B 180.000 0.000 0 -BCL CONST_11 MG NB C4B C3B 180.000 0.000 0 -BCL CONST_12 NB C4B C3B C2B 0.000 0.000 0 -BCL var_19 C4B C3B CAB OBB 2.238 20.000 1 -BCL var_20 C3B CAB CBB HBB1 -23.139 20.000 1 -BCL CONST_13 C4B C3B C2B C1B 0.000 0.000 0 -BCL var_21 C3B C2B CMB HMB1 -94.765 20.000 1 -BCL CONST_14 C3B C2B C1B CHB 180.000 0.000 0 -BCL var_22 C2B C1B CHB C4A 180.000 20.000 1 -BCL var_23 C1B CHB C4A NA 0.000 20.000 1 -BCL var_24 CGD CBD CHA C1A 60.000 20.000 1 -BCL CONST_15 CBD CHA C4D C3D 0.000 0.000 0 -BCL var_25 CBD CHA C1A NA 180.000 20.000 1 -BCL var_26 CHA C1A C2A C3A 180.000 20.000 3 -BCL CONST_16 CHA C1A NA C4A 180.000 0.000 0 -BCL CONST_17 C1A NA C4A C3A 0.000 0.000 0 -BCL var_27 NA C4A C3A C2A 30.000 20.000 3 -BCL var_28 C4A C3A CMA HMA1 -140.969 20.000 3 -BCL var_29 C4A C3A C2A CAA 90.000 20.000 3 -BCL var_30 C3A C2A CAA CBA -48.615 20.000 3 -BCL var_31 C2A CAA CBA CGA 174.577 20.000 3 -BCL var_32 CAA CBA CGA O2A 168.937 20.000 3 -BCL var_33 CBA CGA O2A C1 -173.158 20.000 1 -BCL var_34 CGA O2A C1 C2 119.805 20.000 1 -BCL var_35 O2A C1 C2 C3 96.038 20.000 1 -BCL CONST_18 C1 C2 C3 C5 179.967 0.000 0 -BCL var_36 C2 C3 C4 H41 -19.359 20.000 1 -BCL var_37 C2 C3 C5 C6 42.275 20.000 3 -BCL var_38 C3 C5 C6 C7 -161.900 20.000 3 -BCL var_39 C5 C6 C7 C8 -154.216 20.000 3 -BCL var_40 C6 C7 C8 C10 -105.607 20.000 3 -BCL var_41 C7 C8 C9 H91 -13.079 20.000 3 -BCL var_42 C7 C8 C10 C11 -104.386 20.000 3 -BCL var_43 C8 C10 C11 C12 165.650 20.000 3 -BCL var_44 C10 C11 C12 C13 -163.013 20.000 3 -BCL var_45 C11 C12 C13 C15 172.420 20.000 3 -BCL var_46 C12 C13 C14 H141 -15.835 20.000 3 -BCL var_47 C12 C13 C15 C16 -63.875 20.000 3 -BCL var_48 C13 C15 C16 C17 -167.539 20.000 3 -BCL var_49 C15 C16 C17 C18 155.018 20.000 3 -BCL var_50 C16 C17 C18 C19 -154.983 20.000 3 -BCL var_51 C17 C18 C20 H201 93.006 20.000 3 -BCL var_52 C17 C18 C19 H191 85.637 20.000 3 +BCL sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 1 +BCL sp2_sp3_1 C1A CHA CBD CGD -60.000 20.0 6 +BCL sp2_sp2_2 NA C1A CHA C4D 180.000 5.0 2 +BCL sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +BCL sp2_sp3_2 O1A CGA CBA CAA 120.000 20.0 6 +BCL sp2_sp2_3 CBA CGA O2A C1 180.000 5.0 2 +BCL sp2_sp3_3 C2 C1 O2A CGA 180.000 20.0 3 +BCL const_0 CHB C1B NB C4B 180.000 0.0 1 +BCL const_1 CHC C4B NB C1B 180.000 0.0 1 +BCL const_2 CHB C1B C2B CMB 0.000 0.0 1 +BCL const_3 CMB C2B C3B CAB 0.000 0.0 1 +BCL sp2_sp3_4 C1B C2B CMB HMB1 150.000 20.0 6 +BCL const_4 CAB C3B C4B CHC 0.000 0.0 1 +BCL sp2_sp2_4 C2B C3B CAB OBB 0.000 5.0 2 +BCL sp2_sp2_5 NB C1B CHB C4A 0.000 5.0 2 +BCL sp2_sp2_6 NA C4A CHB C1B 0.000 5.0 2 +BCL sp2_sp3_5 OBB CAB CBB HBB1 180.000 20.0 6 +BCL sp2_sp2_7 CHC C1C NC C4C 180.000 5.0 1 +BCL sp2_sp2_8 CHD C4C NC C1C 180.000 5.0 1 +BCL sp2_sp3_6 CHC C1C C2C CMC -60.000 20.0 6 +BCL sp3_sp3_2 CMC C2C C3C CAC 60.000 10.0 3 +BCL sp3_sp3_3 C1C C2C CMC HMC1 180.000 10.0 3 +BCL sp2_sp3_7 CHD C4C C3C CAC -60.000 20.0 6 +BCL sp3_sp3_4 C2C C3C CAC CBC 180.000 10.0 3 +BCL sp2_sp2_9 NB C4B CHC C1C 0.000 5.0 2 +BCL sp2_sp2_10 NC C1C CHC C4B 0.000 5.0 2 +BCL sp3_sp3_5 C3C CAC CBC HBC1 180.000 10.0 3 +BCL const_5 CHD C1D ND C4D 180.000 0.0 1 +BCL const_6 CHA C4D ND C1D 180.000 0.0 1 +BCL const_7 CHD C1D C2D CMD 0.000 0.0 1 +BCL const_8 CMD C2D C3D C4D 180.000 0.0 1 +BCL sp2_sp3_8 C1D C2D CMD HMD1 150.000 20.0 6 +BCL const_9 C2D C3D C4D CHA 180.000 0.0 1 +BCL sp2_sp2_11 C2D C3D CAD OBD 0.000 5.0 1 +BCL sp2_sp3_9 OBD CAD CBD CGD -60.000 20.0 6 +BCL sp2_sp2_12 NC C4C CHD C1D 0.000 5.0 2 +BCL sp2_sp2_13 ND C1D CHD C4C 0.000 5.0 2 +BCL sp2_sp3_10 O1D CGD CBD CHA 0.000 20.0 6 +BCL sp2_sp2_14 O1D CGD O2D CED 0.000 5.0 2 +BCL sp2_sp3_11 HED1 CED O2D CGD -60.000 20.0 3 +BCL sp2_sp3_12 C3 C2 C1 O2A 120.000 20.0 6 +BCL sp2_sp2_15 C1 C2 C3 C4 0.000 5.0 2 +BCL sp2_sp3_13 C2 C3 C4 H41 0.000 20.0 6 +BCL sp2_sp3_14 C2 C3 C5 C6 120.000 20.0 6 +BCL sp3_sp3_6 C3 C5 C6 C7 180.000 10.0 3 +BCL sp2_sp2_16 CHA C1A NA C4A 180.000 5.0 1 +BCL sp2_sp2_17 CHB C4A NA C1A 180.000 5.0 1 +BCL sp3_sp3_7 C5 C6 C7 C8 180.000 10.0 3 +BCL sp3_sp3_8 C6 C7 C8 C9 180.000 10.0 3 +BCL sp3_sp3_9 C7 C8 C9 H91 180.000 10.0 3 +BCL sp3_sp3_10 C11 C10 C8 C7 180.000 10.0 3 +BCL sp3_sp3_11 C8 C10 C11 C12 180.000 10.0 3 +BCL sp3_sp3_12 C10 C11 C12 C13 180.000 10.0 3 +BCL sp3_sp3_13 C11 C12 C13 C14 180.000 10.0 3 +BCL sp3_sp3_14 C12 C13 C14 H141 180.000 10.0 3 +BCL sp3_sp3_15 C12 C13 C15 C16 180.000 10.0 3 +BCL sp3_sp3_16 C13 C15 C16 C17 180.000 10.0 3 +BCL sp2_sp3_15 CHA C1A C2A CAA -60.000 20.0 6 +BCL sp3_sp3_17 C15 C16 C17 C18 180.000 10.0 3 +BCL sp3_sp3_18 C16 C17 C18 C19 -60.000 10.0 3 +BCL sp3_sp3_19 C17 C18 C19 H191 180.000 10.0 3 +BCL sp3_sp3_20 C17 C18 C20 H201 60.000 10.0 3 +BCL sp3_sp3_21 C1A C2A CAA CBA 180.000 10.0 3 +BCL sp3_sp3_22 CAA C2A C3A CMA 60.000 10.0 3 +BCL sp2_sp3_16 CHB C4A C3A CMA -60.000 20.0 6 +BCL sp3_sp3_23 C2A C3A CMA HMA1 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -855,106 +997,149 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -BCL chir_01 C2A C1A C3A CAA positiv . . . . . -BCL chir_02 C3A C2A C4A CMA negativ . . . . . -BCL chir_03 C2C C1C C3C CMC negativ . . . . . -BCL chir_04 C3C C2C C4C CAC positiv . . . . . -BCL chir_05 CBD CHA CAD CGD positiv . . . . . -BCL chir_06 C8 C7 C9 C10 positiv . . . . . -BCL chir_07 C13 C12 C14 C15 positiv . . . . . -BCL chir_08 C18 C17 C19 C20 positiv . . . . . -BCL chir_09 MG NC NA ND cross5 . . NB . . +BCL chir_1 C2A C1A C3A CAA positive +BCL chir_2 C3A C4A C2A CMA positive +BCL chir_3 C2C C1C C3C CMC negative +BCL chir_4 C3C C4C C2C CAC negative +BCL chir_5 CBD CGD CAD CHA negative +BCL chir_6 C8 C7 C10 C9 negative +BCL chir_7 C13 C12 C15 C14 negative +BCL chir_8 C18 C17 C19 C20 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -BCL plan-1 CHA 0.020 -BCL plan-1 C1A 0.020 -BCL plan-1 C4D 0.020 -BCL plan-1 CBD 0.020 -BCL plan-1 CAD 0.020 -BCL plan-1 ND 0.020 -BCL plan-1 C3D 0.020 -BCL plan-1 OBD 0.020 -BCL plan-1 C1D 0.020 -BCL plan-1 C2D 0.020 -BCL plan-1 MG 0.020 -BCL plan-1 CHD 0.020 -BCL plan-1 CMD 0.020 -BCL plan-1 HHD 0.020 -BCL plan-2 CHB 0.020 -BCL plan-2 C4A 0.020 -BCL plan-2 C1B 0.020 -BCL plan-2 HHB 0.020 -BCL plan-3 CHC 0.020 -BCL plan-3 C4B 0.020 -BCL plan-3 C1C 0.020 -BCL plan-3 HHC 0.020 -BCL plan-4 CHD 0.020 -BCL plan-4 C4C 0.020 -BCL plan-4 C1D 0.020 -BCL plan-4 HHD 0.020 -BCL plan-5 NA 0.020 -BCL plan-5 MG 0.020 -BCL plan-5 C1A 0.020 -BCL plan-5 C4A 0.020 -BCL plan-6 C1A 0.020 -BCL plan-6 CHA 0.020 -BCL plan-6 NA 0.020 -BCL plan-6 C2A 0.020 -BCL plan-7 C4A 0.020 -BCL plan-7 CHB 0.020 -BCL plan-7 NA 0.020 -BCL plan-7 C3A 0.020 -BCL plan-7 HHB 0.020 -BCL plan-8 CGA 0.020 -BCL plan-8 CBA 0.020 -BCL plan-8 O1A 0.020 -BCL plan-8 O2A 0.020 -BCL plan-9 NB 0.020 -BCL plan-9 MG 0.020 -BCL plan-9 C1B 0.020 -BCL plan-9 C4B 0.020 -BCL plan-9 C2B 0.020 -BCL plan-9 C3B 0.020 -BCL plan-9 CHB 0.020 -BCL plan-9 CMB 0.020 -BCL plan-9 CAB 0.020 -BCL plan-9 CHC 0.020 -BCL plan-9 HHB 0.020 -BCL plan-9 HHC 0.020 -BCL plan-10 CAB 0.020 +BCL plan-17 MG 0.060 +BCL plan-17 NA 0.060 +BCL plan-17 C1A 0.060 +BCL plan-17 C4A 0.060 +BCL plan-18 MG 0.060 +BCL plan-18 NB 0.060 +BCL plan-18 C1B 0.060 +BCL plan-18 C4B 0.060 +BCL plan-19 MG 0.060 +BCL plan-19 NC 0.060 +BCL plan-19 C1C 0.060 +BCL plan-19 C4C 0.060 +BCL plan-20 MG 0.060 +BCL plan-20 ND 0.060 +BCL plan-20 C1D 0.060 +BCL plan-20 C4D 0.060 +BCL plan-1 C1B 0.020 +BCL plan-1 C2B 0.020 +BCL plan-1 C3B 0.020 +BCL plan-1 C4B 0.020 +BCL plan-1 CAB 0.020 +BCL plan-1 CHB 0.020 +BCL plan-1 CHC 0.020 +BCL plan-1 CMB 0.020 +BCL plan-1 NB 0.020 +BCL plan-2 C1D 0.020 +BCL plan-2 C2D 0.020 +BCL plan-2 C3D 0.020 +BCL plan-2 C4D 0.020 +BCL plan-2 CAD 0.020 +BCL plan-2 CHA 0.020 +BCL plan-2 CHD 0.020 +BCL plan-2 CMD 0.020 +BCL plan-2 ND 0.020 +BCL plan-3 C1A 0.020 +BCL plan-3 C4D 0.020 +BCL plan-3 CBD 0.020 +BCL plan-3 CHA 0.020 +BCL plan-4 C1B 0.020 +BCL plan-4 C4A 0.020 +BCL plan-4 CHB 0.020 +BCL plan-4 HHB 0.020 +BCL plan-5 C1C 0.020 +BCL plan-5 C4B 0.020 +BCL plan-5 CHC 0.020 +BCL plan-5 HHC 0.020 +BCL plan-6 C1D 0.020 +BCL plan-6 C4C 0.020 +BCL plan-6 CHD 0.020 +BCL plan-6 HHD 0.020 +BCL plan-7 C1A 0.020 +BCL plan-7 C2A 0.020 +BCL plan-7 CHA 0.020 +BCL plan-7 NA 0.020 +BCL plan-8 C3A 0.020 +BCL plan-8 C4A 0.020 +BCL plan-8 CHB 0.020 +BCL plan-8 NA 0.020 +BCL plan-9 CBA 0.020 +BCL plan-9 CGA 0.020 +BCL plan-9 O1A 0.020 +BCL plan-9 O2A 0.020 BCL plan-10 C3B 0.020 -BCL plan-10 OBB 0.020 +BCL plan-10 CAB 0.020 BCL plan-10 CBB 0.020 -BCL plan-11 NC 0.020 -BCL plan-11 MG 0.020 +BCL plan-10 OBB 0.020 BCL plan-11 C1C 0.020 -BCL plan-11 C4C 0.020 -BCL plan-12 C1C 0.020 -BCL plan-12 CHC 0.020 -BCL plan-12 NC 0.020 -BCL plan-12 C2C 0.020 -BCL plan-12 HHC 0.020 -BCL plan-13 C4C 0.020 -BCL plan-13 CHD 0.020 -BCL plan-13 NC 0.020 -BCL plan-13 C3C 0.020 -BCL plan-13 HHD 0.020 -BCL plan-14 CGD 0.020 +BCL plan-11 C2C 0.020 +BCL plan-11 CHC 0.020 +BCL plan-11 NC 0.020 +BCL plan-12 C3C 0.020 +BCL plan-12 C4C 0.020 +BCL plan-12 CHD 0.020 +BCL plan-12 NC 0.020 +BCL plan-13 C3D 0.020 +BCL plan-13 CAD 0.020 +BCL plan-13 CBD 0.020 +BCL plan-13 OBD 0.020 BCL plan-14 CBD 0.020 +BCL plan-14 CGD 0.020 BCL plan-14 O1D 0.020 BCL plan-14 O2D 0.020 -BCL plan-15 C2 0.020 -BCL plan-15 C1 0.020 -BCL plan-15 C3 0.020 -BCL plan-15 H2 0.020 -BCL plan-15 C4 0.020 -BCL plan-15 C5 0.020 +BCL plan-15 C1 0.020 +BCL plan-15 C2 0.020 +BCL plan-15 C3 0.020 +BCL plan-15 H2 0.020 +BCL plan-16 C2 0.020 +BCL plan-16 C3 0.020 +BCL plan-16 C4 0.020 +BCL plan-16 C5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +BCL ring-1 CHA NO +BCL ring-1 C3D NO +BCL ring-1 C4D NO +BCL ring-1 CAD NO +BCL ring-1 CBD NO +BCL ring-2 NB YES +BCL ring-2 C1B YES +BCL ring-2 C2B YES +BCL ring-2 C3B YES +BCL ring-2 C4B YES +BCL ring-3 NC NO +BCL ring-3 C1C NO +BCL ring-3 C2C NO +BCL ring-3 C3C NO +BCL ring-3 C4C NO +BCL ring-4 ND YES +BCL ring-4 C1D YES +BCL ring-4 C2D YES +BCL ring-4 C3D YES +BCL ring-4 C4D YES +BCL ring-5 NA NO +BCL ring-5 C1A NO +BCL ring-5 C2A NO +BCL ring-5 C3A NO +BCL ring-5 C4A NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BCL acedrg 311 'dictionary generator' +BCL 'acedrg_database' 12 'data source' +BCL rdkit 2019.09.1 'Chemoinformatics tool' +BCL servalcat 0.4.93 'optimization tool' +BCL metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/BE7.cif b/b/BE7.cif index 008010d92..0bf0c2212 100644 --- a/b/BE7.cif +++ b/b/BE7.cif @@ -7,33 +7,33 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BE7 BE7 '(4-CARBOXYPHENYL)(CHLORO)MERCURY ' NON-POLYMER 15 11 . +BE7 BE7 (4-CARBOXYPHENYL)(CHLORO)MERCURY NON-POLYMER 13 9 . data_comp_BE7 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BE7 CL1 CL CL 0.000 0.000 0.000 0.000 -BE7 HG HG HG 0.000 -2.310 -0.001 0.000 -BE7 C5 C CR6 0.000 -4.410 -0.002 0.000 -BE7 C4 C CR16 0.000 -5.098 -1.201 0.000 -BE7 H4 H H 0.000 -4.552 -2.137 -0.001 -BE7 C3 C CR16 0.000 -6.478 -1.209 0.001 -BE7 H3 H H 0.000 -7.016 -2.149 0.002 -BE7 C6 C CR16 0.000 -5.098 1.199 0.001 -BE7 H6 H H 0.000 -4.553 2.134 0.007 -BE7 C7 C CR16 0.000 -6.478 1.206 -0.005 -BE7 H7 H H 0.000 -7.016 2.146 -0.014 -BE7 C2 C CR6 0.000 -7.179 -0.002 0.001 -BE7 C1 C C 0.000 -8.656 -0.002 0.002 -BE7 O9 O OC -0.500 -9.283 1.081 0.002 -BE7 O8 O OC -0.500 -9.282 -1.085 -0.003 +BE7 HG HG HG HG 1.00 24.435 19.211 12.879 +BE7 C1 C1 C C 0 30.283 21.048 14.581 +BE7 C2 C2 C CR6 0 28.881 20.607 14.173 +BE7 C3 C3 C CR16 0 28.603 20.271 12.850 +BE7 C4 C4 C CR16 0 27.332 19.873 12.484 +BE7 C5 C5 C CR6 -1 26.320 19.803 13.428 +BE7 C6 C6 C CR16 0 26.592 20.136 14.745 +BE7 O9 O9 O OC -1 30.508 21.346 15.783 +BE7 O8 O8 O O 0 31.188 21.104 13.707 +BE7 C7 C7 C CR16 0 27.860 20.535 15.117 +BE7 H3 H3 H H 0 29.285 20.316 12.203 +BE7 H4 H4 H H 0 27.163 19.649 11.583 +BE7 H6 H6 H H 0 25.913 20.094 15.399 +BE7 H7 H7 H H 0 28.037 20.760 16.014 loop_ _chem_comp_tree.comp_id @@ -42,46 +42,64 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type BE7 CL1 n/a HG START -BE7 HG CL1 C5 . -BE7 C5 HG C6 . -BE7 C4 C5 C3 . -BE7 H4 C4 . . -BE7 C3 C4 H3 . -BE7 H3 C3 . . -BE7 C6 C5 C7 . -BE7 H6 C6 . . -BE7 C7 C6 C2 . -BE7 H7 C7 . . -BE7 C2 C7 C1 . -BE7 C1 C2 O8 . -BE7 O9 C1 . . -BE7 O8 C1 . END -BE7 C2 C3 . ADD +BE7 HG CL1 C5 . +BE7 C5 HG C6 . +BE7 C4 C5 C3 . +BE7 H4 C4 . . +BE7 C3 C4 H3 . +BE7 H3 C3 . . +BE7 C6 C5 C7 . +BE7 H6 C6 . . +BE7 C7 C6 C2 . +BE7 H7 C7 . . +BE7 C2 C7 C1 . +BE7 C1 C2 O8 . +BE7 O9 C1 . . +BE7 O8 C1 . END +BE7 C2 C3 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +BE7 C1 C(C[6a]C[6a]2)(O)2 +BE7 C2 C[6a](C[6a]C[6a]H)2(COO){1|C<2>,2|H<1>} +BE7 C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>} +BE7 C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +BE7 C5 C[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +BE7 C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +BE7 O9 O(CC[6a]O) +BE7 O8 O(CC[6a]O) +BE7 C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>} +BE7 H3 H(C[6a]C[6a]2) +BE7 H4 H(C[6a]C[6a]2) +BE7 H6 H(C[6a]C[6a]2) +BE7 H7 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BE7 C1 C2 single 1.500 0.020 1.500 0.020 -BE7 O9 C1 deloc 1.250 0.020 1.250 0.020 -BE7 O8 C1 deloc 1.250 0.020 1.250 0.020 -BE7 C2 C3 single 1.390 0.020 1.390 0.020 -BE7 C2 C7 double 1.390 0.020 1.390 0.020 -BE7 C3 C4 double 1.390 0.020 1.390 0.020 -BE7 H3 C3 single 1.082 0.013 0.975 0.010 -BE7 C4 C5 single 1.390 0.020 1.390 0.020 -BE7 H4 C4 single 1.082 0.013 0.975 0.010 -BE7 C6 C5 double 1.390 0.020 1.390 0.020 -BE7 C5 HG single 2.295 0.020 2.295 0.020 -BE7 C7 C6 single 1.390 0.020 1.390 0.020 -BE7 H6 C6 single 1.082 0.013 0.975 0.010 -BE7 H7 C7 single 1.082 0.013 0.975 0.010 -BE7 HG CL1 single 2.700 0.020 2.700 0.020 +BE7 C5 HG SINGLE n 2.05 0.2 2.05 0.2 +BE7 C1 C2 SINGLE n 1.508 0.0147 1.508 0.0147 +BE7 C1 O9 SINGLE n 1.255 0.0175 1.255 0.0175 +BE7 C1 O8 DOUBLE n 1.255 0.0175 1.255 0.0175 +BE7 C2 C3 DOUBLE y 1.388 0.0111 1.388 0.0111 +BE7 C2 C7 SINGLE y 1.388 0.0111 1.388 0.0111 +BE7 C3 C4 SINGLE y 1.381 0.0106 1.381 0.0106 +BE7 C4 C5 DOUBLE y 1.391 0.0200 1.391 0.0200 +BE7 C5 C6 SINGLE y 1.391 0.0200 1.391 0.0200 +BE7 C6 C7 DOUBLE y 1.381 0.0106 1.381 0.0106 +BE7 C3 H3 SINGLE n 1.085 0.0150 0.942 0.0169 +BE7 C4 H4 SINGLE n 1.085 0.0150 0.943 0.0200 +BE7 C6 H6 SINGLE n 1.085 0.0150 0.943 0.0200 +BE7 C7 H7 SINGLE n 1.085 0.0150 0.942 0.0169 loop_ _chem_comp_angle.comp_id @@ -90,28 +108,27 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BE7 CL1 HG C5 180.000 3.000 -BE7 HG C5 C4 120.000 3.000 -BE7 HG C5 C6 120.000 3.000 -BE7 C4 C5 C6 120.000 3.000 -BE7 C5 C4 H4 120.000 3.000 -BE7 C5 C4 C3 120.000 3.000 -BE7 H4 C4 C3 120.000 3.000 -BE7 C4 C3 H3 120.000 3.000 -BE7 C4 C3 C2 120.000 3.000 -BE7 H3 C3 C2 120.000 3.000 -BE7 C5 C6 H6 120.000 3.000 -BE7 C5 C6 C7 120.000 3.000 -BE7 H6 C6 C7 120.000 3.000 -BE7 C6 C7 H7 120.000 3.000 -BE7 C6 C7 C2 120.000 3.000 -BE7 H7 C7 C2 120.000 3.000 -BE7 C7 C2 C1 120.000 3.000 -BE7 C7 C2 C3 120.000 3.000 -BE7 C1 C2 C3 120.000 3.000 -BE7 C2 C1 O9 120.000 3.000 -BE7 C2 C1 O8 120.000 3.000 -BE7 O9 C1 O8 123.000 3.000 +BE7 HG C5 C4 119.8730 5.0 +BE7 HG C5 C6 119.8730 5.0 +BE7 C2 C1 O9 117.818 1.93 +BE7 C2 C1 O8 117.818 1.93 +BE7 O9 C1 O8 124.364 2.43 +BE7 C1 C2 C3 120.239 1.50 +BE7 C1 C2 C7 120.239 1.50 +BE7 C3 C2 C7 119.522 1.50 +BE7 C2 C3 C4 119.857 1.50 +BE7 C2 C3 H3 119.694 1.50 +BE7 C4 C3 H3 120.449 1.50 +BE7 C3 C4 C5 120.254 1.50 +BE7 C3 C4 H4 119.175 1.50 +BE7 C5 C4 H4 120.571 1.50 +BE7 C4 C5 C6 120.254 3.00 +BE7 C5 C6 C7 120.254 1.50 +BE7 C5 C6 H6 120.571 1.50 +BE7 C7 C6 H6 119.175 1.50 +BE7 C2 C7 C6 119.857 1.50 +BE7 C2 C7 H7 119.694 1.50 +BE7 C6 C7 H7 120.449 1.50 loop_ _chem_comp_tor.comp_id @@ -123,43 +140,58 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BE7 var_1 C4 C5 HG CL1 180.000 20.000 1 -BE7 CONST_1 HG C5 C4 C3 180.000 0.000 0 -BE7 CONST_2 C5 C4 C3 C2 0.000 0.000 0 -BE7 CONST_3 HG C5 C6 C7 180.000 0.000 0 -BE7 CONST_4 C5 C6 C7 C2 0.000 0.000 0 -BE7 CONST_5 C6 C7 C2 C1 180.000 0.000 0 -BE7 CONST_6 C7 C2 C3 C4 0.000 0.000 0 -BE7 var_2 C7 C2 C1 O8 179.440 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -BE7 chir_01 HG CL1 C5 . cross0 +BE7 sp2_sp2_1 O9 C1 C2 C3 180.000 5.0 2 +BE7 const_0 C1 C2 C3 C4 180.000 0.0 1 +BE7 const_1 C1 C2 C7 C6 180.000 0.0 1 +BE7 const_2 C2 C3 C4 C5 0.000 0.0 1 +BE7 const_3 C3 C4 C5 C6 0.000 0.0 1 +BE7 const_4 C4 C5 C6 C7 0.000 0.0 1 +BE7 const_5 C5 C6 C7 C2 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +BE7 plan-3 HG 0.060 +BE7 plan-3 C5 0.060 +BE7 plan-3 C4 0.060 +BE7 plan-3 C6 0.060 BE7 plan-1 C1 0.020 BE7 plan-1 C2 0.020 -BE7 plan-1 O9 0.020 -BE7 plan-1 O8 0.020 -BE7 plan-2 C2 0.020 +BE7 plan-1 C3 0.020 +BE7 plan-1 C4 0.020 +BE7 plan-1 C5 0.020 +BE7 plan-1 C6 0.020 +BE7 plan-1 C7 0.020 +BE7 plan-1 H3 0.020 +BE7 plan-1 H4 0.020 +BE7 plan-1 H6 0.020 +BE7 plan-1 H7 0.020 BE7 plan-2 C1 0.020 -BE7 plan-2 C3 0.020 -BE7 plan-2 C7 0.020 -BE7 plan-2 C4 0.020 -BE7 plan-2 C5 0.020 -BE7 plan-2 C6 0.020 -BE7 plan-2 H3 0.020 -BE7 plan-2 H4 0.020 -BE7 plan-2 HG 0.020 -BE7 plan-2 H6 0.020 -BE7 plan-2 H7 0.020 +BE7 plan-2 C2 0.020 +BE7 plan-2 O8 0.020 +BE7 plan-2 O9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +BE7 ring-1 C2 YES +BE7 ring-1 C3 YES +BE7 ring-1 C4 YES +BE7 ring-1 C5 YES +BE7 ring-1 C6 YES +BE7 ring-1 C7 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BE7 acedrg 311 'dictionary generator' +BE7 'acedrg_database' 12 'data source' +BE7 rdkit 2019.09.1 'Chemoinformatics tool' +BE7 servalcat 0.4.93 'optimization tool' +BE7 metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/BEF.cif b/b/BEF.cif index 7ed970042..b92604490 100644 --- a/b/BEF.cif +++ b/b/BEF.cif @@ -7,33 +7,23 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BEF BEF 'BERYLLIUM TRIFLUORIDE ION ' NON-POLYMER 4 4 . +BEF BEF "BERYLLIUM TRIFLUORIDE ION" NON-POLYMER 3 0 . data_comp_BEF loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BEF F3 F F 0.000 0.000 0.000 0.000 -BEF BE BE BE -1.000 -0.473 -1.284 0.719 -BEF F1 F F 0.000 -1.675 -0.973 1.618 -BEF F2 F F 0.000 0.745 -1.845 1.520 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -BEF F3 n/a BE START -BEF BE F3 F2 . -BEF F1 BE . . -BEF F2 BE . END +BEF BE BE BE BE -1.00 32.602 58.195 22.988 +BEF F1 F1 F F -1.00 31.322 57.368 23.275 +BEF F2 F2 F F -1.00 33.092 58.860 24.300 +BEF F3 F3 F F -1.00 32.284 59.292 21.940 loop_ _chem_comp_bond.comp_id @@ -44,9 +34,20 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BEF F1 BE single 1.765 0.020 1.765 0.020 -BEF F2 BE single 1.765 0.020 1.765 0.020 -BEF BE F3 single 1.765 0.020 1.765 0.020 +BEF BE F1 SING 1.55 0.03 1.55 0.03 +BEF BE F2 SING 1.55 0.03 1.55 0.03 +BEF BE F3 SING 1.55 0.03 1.55 0.03 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BEF acedrg 311 'dictionary generator' +BEF 'acedrg_database' 12 'data source' +BEF rdkit 2019.09.1 'Chemoinformatics tool' +BEF metalCoord 0.1.63 'metal coordination analysis' +BEF servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -55,16 +56,6 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BEF F3 BE F1 120.000 3.000 -BEF F3 BE F2 120.000 3.000 -BEF F1 BE F2 120.000 3.000 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -BEF chir_01 BE F3 F1 F2 both +BEF F3 BE F1 109.47 5.0 +BEF F3 BE F2 109.47 5.0 +BEF F1 BE F2 109.47 5.0 diff --git a/b/BF2.cif b/b/BF2.cif index da0179ec0..aefccbb1c 100644 --- a/b/BF2.cif +++ b/b/BF2.cif @@ -7,31 +7,22 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BF2 BF2 'BERYLLIUM DIFLUORIDE ' NON-POLYMER 3 3 . +BF2 BF2 "BERYLLIUM DIFLUORIDE" NON-POLYMER 2 0 . data_comp_BF2 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BF2 F2 F F 0.000 0.000 0.000 0.000 -BF2 BE BE BE 0.000 -1.128 0.000 -0.812 -BF2 F1 F F 0.000 -2.257 0.000 -1.624 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -BF2 F2 n/a BE START -BF2 BE F2 F1 . -BF2 F1 BE . END +BF2 BE BE BE BE 0.00 37.186 68.336 -12.746 +BF2 F1 F1 F F -1.00 35.745 68.904 -12.789 +BF2 F2 F2 F F -1.00 38.082 69.266 -11.889 loop_ _chem_comp_bond.comp_id @@ -42,8 +33,19 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BF2 F1 BE single 1.765 0.020 1.765 0.020 -BF2 BE F2 single 1.765 0.020 1.765 0.020 +BF2 BE F1 SING 1.55 0.03 1.55 0.03 +BF2 BE F2 SING 1.55 0.03 1.55 0.03 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BF2 acedrg 311 'dictionary generator' +BF2 'acedrg_database' 12 'data source' +BF2 rdkit 2019.09.1 'Chemoinformatics tool' +BF2 metalCoord 0.1.63 'metal coordination analysis' +BF2 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -52,14 +54,4 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BF2 F2 BE F1 180.000 3.000 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -BF2 chir_01 BE F2 F1 . cross0 +BF2 F1 BE F2 109.47 5.0 diff --git a/b/BF4.cif b/b/BF4.cif index 85b530230..20c0da067 100644 --- a/b/BF4.cif +++ b/b/BF4.cif @@ -7,35 +7,24 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BF4 BF4 'BERYLLIUM TETRAFLUORIDE ION ' NON-POLYMER 5 5 . +BF4 BF4 "BERYLLIUM TETRAFLUORIDE ION" NON-POLYMER 4 0 . data_comp_BF4 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BF4 F4 F F 0.000 0.000 0.000 0.000 -BF4 BE BE BE -2.000 0.265 -0.449 -1.401 -BF4 F1 F F 0.000 0.378 0.749 -2.277 -BF4 F2 F F 0.000 -0.842 -1.343 -1.857 -BF4 F3 F F 0.000 1.539 -1.199 -1.477 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -BF4 F4 n/a BE START -BF4 BE F4 F3 . -BF4 F1 BE . . -BF4 F2 BE . . -BF4 F3 BE . END +BF4 BE BE BE BE -2.00 -1.520 1.704 20.010 +BF4 F1 F1 F F -1.00 -0.594 2.946 20.075 +BF4 F2 F2 F F -1.00 -0.936 0.675 19.009 +BF4 F3 F3 F F -1.00 -1.618 1.059 21.416 +BF4 F4 F4 F F -1.00 -2.932 2.138 19.541 loop_ _chem_comp_bond.comp_id @@ -46,10 +35,21 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BF4 F1 BE single 1.765 0.020 1.765 0.020 -BF4 F2 BE single 1.765 0.020 1.765 0.020 -BF4 F3 BE single 1.765 0.020 1.765 0.020 -BF4 BE F4 single 1.765 0.020 1.765 0.020 +BF4 BE F1 SING 1.55 0.02 1.55 0.02 +BF4 BE F2 SING 1.55 0.02 1.55 0.02 +BF4 BE F3 SING 1.55 0.02 1.55 0.02 +BF4 BE F4 SING 1.55 0.02 1.55 0.02 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BF4 acedrg 311 'dictionary generator' +BF4 'acedrg_database' 12 'data source' +BF4 rdkit 2019.09.1 'Chemoinformatics tool' +BF4 metalCoord 0.1.63 'metal coordination analysis' +BF4 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -58,19 +58,9 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BF4 F4 BE F1 120.000 3.000 -BF4 F4 BE F2 120.000 3.000 -BF4 F4 BE F3 120.000 3.000 -BF4 F1 BE F2 120.000 3.000 -BF4 F1 BE F3 120.000 3.000 -BF4 F2 BE F3 120.000 3.000 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -BF4 chir_01 BE F4 F1 F2 both +BF4 F1 BE F2 109.45 1.9 +BF4 F1 BE F4 109.45 1.9 +BF4 F1 BE F3 109.45 1.9 +BF4 F2 BE F4 109.45 1.9 +BF4 F2 BE F3 109.45 1.9 +BF4 F4 BE F3 109.45 1.9 diff --git a/b/BF8.cif b/b/BF8.cif new file mode 100644 index 000000000..1e5d9da24 --- /dev/null +++ b/b/BF8.cif @@ -0,0 +1,88 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +BF8 BF8 "FE(4)-NI(1)-S(5) CLUSTER with Oxygen" NON-POLYMER 5 0 . + +data_comp_BF8 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +BF8 O O O O -2.00 26.964 139.533 35.364 +BF8 S1 S1 S S -2.00 25.426 136.225 37.423 +BF8 S2 S2 S S -2.00 21.711 136.927 37.344 +BF8 S3 S3 S S -2.00 24.255 139.471 38.717 +BF8 S4 S4 S S -2.00 24.471 138.193 34.871 +BF8 FE1 FE1 FE FE 0.00 23.336 138.395 36.900 +BF8 FE3 FE3 FE FE 0.00 23.763 136.716 36.265 +BF8 FE4 FE4 FE FE 0.00 23.687 137.149 38.732 +BF8 FE5 FE5 FE FE 0.00 25.839 139.601 37.041 +BF8 NI NI NI NI 0.00 26.137 137.947 36.274 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +BF8 O FE5 SING 2.02 0.1 2.02 0.1 +BF8 S1 FE3 SING 2.33 0.1 2.33 0.1 +BF8 S1 FE4 SING 2.33 0.1 2.33 0.1 +BF8 S2 FE1 SING 2.33 0.1 2.33 0.1 +BF8 S2 FE3 SING 2.33 0.1 2.33 0.1 +BF8 S2 FE4 SING 2.33 0.1 2.33 0.1 +BF8 S3 FE1 SING 2.33 0.1 2.33 0.1 +BF8 S3 FE4 SING 2.33 0.1 2.33 0.1 +BF8 S3 FE5 SING 2.33 0.1 2.33 0.1 +BF8 S4 FE1 SING 2.33 0.1 2.33 0.1 +BF8 S4 FE3 SING 2.33 0.1 2.33 0.1 +BF8 S4 NI SING 2.17 0.03 2.17 0.03 +BF8 NI S1 SING 2.17 0.03 2.17 0.03 +BF8 O NI SING 1.98 0.1 1.98 0.1 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BF8 acedrg 311 'dictionary generator' +BF8 'acedrg_database' 12 'data source' +BF8 rdkit 2019.09.1 'Chemoinformatics tool' +BF8 metalCoord 0.1.63 'metal coordination analysis' +BF8 servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +BF8 S2 FE1 S3 120.0 5.0 +BF8 S2 FE1 S4 120.0 5.0 +BF8 S3 FE1 S4 120.0 5.0 +BF8 S1 FE3 S2 120.0 5.0 +BF8 S1 FE3 S4 120.0 5.0 +BF8 S2 FE3 S4 120.0 5.0 +BF8 S1 FE4 S2 101.54 5.0 +BF8 S1 FE4 S3 101.54 5.0 +BF8 S2 FE4 S3 101.53 5.0 +BF8 O FE5 S3 180.0 5.0 +BF8 S4 NI S1 90.0 5.0 +BF8 S4 NI O 90.0 5.0 +BF8 S1 NI O 180.0 5.0 diff --git a/b/BFD.cif b/b/BFD.cif index 245cae6d1..d47b64e6f 100644 --- a/b/BFD.cif +++ b/b/BFD.cif @@ -7,66 +7,90 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BFD BFD "ASPARTATE BERYLLIUM TRIFLUORIDE" peptide 19 13 . +BFD BFD "ASPARTATE BERYLLIUM TRIFLUORIDE" peptide 18 12 . data_comp_BFD loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BFD N N NT3 1 60.652 15.977 43.565 -BFD CA C CH1 0 60.384 15.714 45.010 -BFD C C C 0 59.450 16.803 45.560 -BFD O O O 0 59.770 17.998 45.354 -BFD CB C CH2 0 61.672 15.599 45.817 -BFD CG C C 0 61.515 15.061 47.213 -BFD OD1 O O 0 61.333 13.738 47.226 -BFD OD2 O O 0 61.548 15.733 48.213 -BFD OXT O OC -1 58.430 16.420 46.176 -BFD BE BE BE -2 59.994 13.096 47.898 -BFD F1 F F 0 60.043 11.562 47.775 -BFD F2 F F 0 59.926 13.490 49.385 -BFD F3 F F 0 58.747 13.629 47.167 -BFD H H H 0 61.127 16.737 43.454 -BFD H2 H H 0 59.872 16.064 43.120 -BFD H3 H H 0 61.106 15.291 43.195 -BFD HA H H 0 59.922 14.847 45.078 -BFD HB2 H H 0 62.081 16.487 45.868 -BFD HB3 H H 0 62.289 15.017 45.326 +BFD BE BE BE BE 4.00 59.937 13.183 48.248 +BFD N N N NT3 1 60.657 16.175 43.509 +BFD CA CA C CH1 0 60.340 15.649 44.870 +BFD C C C C 0 59.478 16.675 45.620 +BFD O O O O 0 59.875 17.865 45.635 +BFD CB CB C CH2 0 61.598 15.270 45.641 +BFD CG CG C C 0 61.375 14.620 47.001 +BFD OD1 OD1 O OC -1 60.995 13.430 47.029 +BFD OD2 OD2 O O 0 61.582 15.311 48.021 +BFD OXT OXT O OC -1 58.435 16.251 46.167 +BFD F1 F1 F F -1 59.387 11.737 48.155 +BFD F2 F2 F F -1 60.655 13.363 49.610 +BFD F3 F3 F F -1 58.753 14.180 48.150 +BFD H H H H 0 61.147 15.584 43.035 +BFD H2 H2 H H 0 61.109 16.954 43.563 +BFD H3 H3 H H 0 59.889 16.325 43.058 +BFD HA HA H H 0 59.812 14.825 44.759 +BFD HB2 HB2 H H 0 62.138 16.078 45.771 +BFD HB3 HB3 H H 0 62.121 14.648 45.093 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +BFD N N(CCCH)(H)3 +BFD CA C(CCHH)(NH3)(COO)(H) +BFD C C(CCHN)(O)2 +BFD O O(CCO) +BFD CB C(CCHN)(COO)(H)2 +BFD CG C(CCHH)(O)2 +BFD OD1 O(CCO) +BFD OD2 O(CCO) +BFD OXT O(CCO) +BFD F1 F +BFD F2 F +BFD F3 F +BFD H H(NCHH) +BFD H2 H(NCHH) +BFD H3 H(NCHH) +BFD HA H(CCCN) +BFD HB2 H(CCCH) +BFD HB3 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd +BFD OD1 BE SINGLE n 1.63 0.03 1.63 0.03 +BFD BE F1 SINGLE n 1.55 0.03 1.55 0.03 +BFD BE F2 SINGLE n 1.55 0.03 1.55 0.03 +BFD BE F3 SINGLE n 1.55 0.03 1.55 0.03 BFD N CA SINGLE n 1.490 0.0100 1.490 0.0100 BFD CA C SINGLE n 1.533 0.0100 1.533 0.0100 BFD CA CB SINGLE n 1.521 0.0100 1.521 0.0100 BFD C O DOUBLE n 1.251 0.0183 1.251 0.0183 BFD C OXT SINGLE n 1.251 0.0183 1.251 0.0183 -BFD CB CG SINGLE n 1.502 0.0144 1.502 0.0144 -BFD CG OD1 SINGLE n 1.333 0.0200 1.333 0.0200 -BFD CG OD2 DOUBLE n 1.205 0.0181 1.205 0.0181 -BFD OD1 BE SINGLE n 1.630 0.0250 1.630 0.0250 -BFD BE F1 SINGLE n 1.540 0.0199 1.540 0.0199 -BFD BE F2 SINGLE n 1.540 0.0199 1.540 0.0199 -BFD BE F3 SINGLE n 1.540 0.0199 1.540 0.0199 -BFD N H SINGLE n 1.036 0.0160 0.902 0.0102 -BFD N H2 SINGLE n 1.036 0.0160 0.902 0.0102 -BFD N H3 SINGLE n 1.036 0.0160 0.902 0.0102 -BFD CA HA SINGLE n 1.089 0.0100 0.984 0.0200 -BFD CB HB2 SINGLE n 1.089 0.0100 0.980 0.0165 -BFD CB HB3 SINGLE n 1.089 0.0100 0.980 0.0165 +BFD CB CG SINGLE n 1.522 0.0100 1.522 0.0100 +BFD CG OD1 SINGLE n 1.249 0.0161 1.249 0.0161 +BFD CG OD2 DOUBLE n 1.249 0.0161 1.249 0.0161 +BFD N H SINGLE n 1.018 0.0520 0.902 0.0102 +BFD N H2 SINGLE n 1.018 0.0520 0.902 0.0102 +BFD N H3 SINGLE n 1.018 0.0520 0.902 0.0102 +BFD CA HA SINGLE n 1.092 0.0100 0.984 0.0200 +BFD CB HB2 SINGLE n 1.092 0.0100 0.980 0.0165 +BFD CB HB3 SINGLE n 1.092 0.0100 0.980 0.0165 loop_ _chem_comp_angle.comp_id @@ -75,6 +99,7 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd +BFD BE OD1 CG 109.47 5.0 BFD CA N H 109.990 3.00 BFD CA N H2 109.990 3.00 BFD CA N H3 109.990 3.00 @@ -90,22 +115,21 @@ BFD CB CA HA 108.472 2.65 BFD CA C O 117.148 1.60 BFD CA C OXT 117.148 1.60 BFD O C OXT 125.704 1.50 -BFD CA CB CG 113.683 3.00 +BFD CA CB CG 115.436 1.50 BFD CA CB HB2 108.799 3.00 BFD CA CB HB3 108.799 3.00 -BFD CG CB HB2 108.759 1.50 -BFD CG CB HB3 108.759 1.50 +BFD CG CB HB2 108.242 2.79 +BFD CG CB HB3 108.242 2.79 BFD HB2 CB HB3 107.976 2.66 -BFD CB CG OD1 111.572 3.00 -BFD CB CG OD2 124.713 1.50 -BFD OD1 CG OD2 123.715 3.00 -BFD CG OD1 BE 120.000 3.00 -BFD OD1 BE F1 109.471 1.94 -BFD OD1 BE F2 109.471 1.94 -BFD OD1 BE F3 109.471 1.94 -BFD F1 BE F2 109.471 1.94 -BFD F1 BE F3 109.471 1.94 -BFD F2 BE F3 109.471 1.94 +BFD CB CG OD1 117.985 1.50 +BFD CB CG OD2 117.985 1.50 +BFD OD1 CG OD2 124.031 1.82 +BFD OD1 BE F1 109.47 5.0 +BFD OD1 BE F2 109.47 5.0 +BFD OD1 BE F3 109.47 5.0 +BFD F1 BE F2 109.47 5.0 +BFD F1 BE F3 109.47 5.0 +BFD F2 BE F3 109.47 5.0 loop_ _chem_comp_tor.comp_id @@ -117,12 +141,10 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BFD chi1 N CA CB CG 180.000 10.0 3 -BFD chi2 CA CB CG OD1 60.000 10.0 6 -BFD sp3_sp3_1 C CA N H 180.000 10.0 3 -BFD sp3_sp3_19 F1 BE OD1 CG 180.000 10.0 3 -BFD other_tor_1 CB CG OD1 BE 180.000 10.0 2 -BFD sp2_sp3_1 O C CA N 0.000 10.0 6 +BFD chi1 N CA CB CG -60.000 10.0 3 +BFD chi2 CA CB CG OD1 180.000 20.0 6 +BFD sp3_sp3_1 C CA N H 180.000 10.0 3 +BFD sp2_sp3_1 O C CA N 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -132,8 +154,7 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -BFD chir_1 CA N C CB positive -BFD chir_2 BE F1 F2 F3 both +BFD chir_1 CA N C CB positive loop_ _chem_comp_plane_atom.comp_id @@ -150,25 +171,12 @@ BFD plan-2 OD1 0.020 BFD plan-2 OD2 0.020 loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -BFD SMILES ACDLabs 10.04 "O=C(O[Be-2](F)(F)F)CC(N)C(=O)O" -BFD SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CC(=O)O[Be--](F)(F)F)C(O)=O" -BFD SMILES CACTVS 3.341 "N[CH](CC(=O)O[Be--](F)(F)F)C(O)=O" -BFD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Be-2](OC(=O)C[C@@H](C(=O)O)N)(F)(F)F" -BFD SMILES "OpenEye OEToolkits" 1.5.0 "[Be-2](OC(=O)CC(C(=O)O)N)(F)(F)F" -BFD InChI InChI 1.03 "InChI=1S/C4H7NO4.Be.3FH/c5-2(4(8)9)1-3(6)7;;;;/h2H,1,5H2,(H,6,7)(H,8,9);;3*1H/q;+2;;;/p-4/t2-;;;;/m0..../s1" -BFD InChIKey InChI 1.03 AHUXVQYBCVIJSZ-AIDJSRAFSA-J - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -BFD acedrg 269 "dictionary generator" -BFD acedrg_database 12 "data source" -BFD rdkit 2019.09.1 "Chemoinformatics tool" -BFD servalcat 0.3.9 'optimization tool' +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BFD acedrg 311 'dictionary generator' +BFD 'acedrg_database' 12 'data source' +BFD rdkit 2019.09.1 'Chemoinformatics tool' +BFD servalcat 0.4.93 'optimization tool' +BFD metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/BJ5.cif b/b/BJ5.cif new file mode 100644 index 000000000..e1f3a5a2a --- /dev/null +++ b/b/BJ5.cif @@ -0,0 +1,576 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +BJ5 BJ5 "desferrioxamine B" NON-POLYMER 84 39 . + +data_comp_BJ5 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +BJ5 FE FE FE FE 3.00 1.879 0.374 -23.712 +BJ5 O11 O11 O OC -1 1.045 -1.274 -24.322 +BJ5 O12 O12 O O 0 1.331 0.988 -25.563 +BJ5 O21 O21 O OC -1 2.455 2.179 -23.033 +BJ5 O22 O22 O O 0 0.169 0.958 -22.870 +BJ5 O31 O31 O OC -1 2.451 -0.567 -22.088 +BJ5 O32 O32 O O 0 3.721 -0.175 -24.329 +BJ5 N11 N11 N NH0 0 0.442 -1.037 -25.454 +BJ5 C11 C11 C C 0 0.684 0.122 -26.120 +BJ5 C12 C12 C CH2 0 0.123 0.371 -27.509 +BJ5 C13 C13 C CH2 0 1.044 1.133 -28.439 +BJ5 C14 C14 C C 0 0.845 2.634 -28.426 +BJ5 O13 O13 O O 0 0.077 3.171 -29.238 +BJ5 N12 N12 N NH1 0 1.541 3.348 -27.525 +BJ5 C15 C15 C CH2 0 1.586 4.799 -27.367 +BJ5 C16 C16 C CH2 0 0.577 5.356 -26.347 +BJ5 C18 C18 C CH2 0 1.759 4.927 -24.057 +BJ5 C17 C17 C CH2 0 0.532 4.730 -24.952 +BJ5 C19 C19 C CH2 0 1.684 4.250 -22.674 +BJ5 N21 N21 N NH0 0 1.362 2.817 -22.704 +BJ5 C21 C21 C C 0 0.205 2.126 -22.537 +BJ5 C22 C22 C CH2 0 -1.026 2.746 -21.906 +BJ5 C23 C23 C CH2 0 -1.284 2.273 -20.498 +BJ5 C24 C24 C C 0 -0.201 2.627 -19.499 +BJ5 O23 O23 O O 0 -0.157 3.764 -19.006 +BJ5 N22 N22 N NH1 0 0.694 1.676 -19.172 +BJ5 C25 C25 C CH2 0 1.779 1.792 -18.199 +BJ5 C26 C26 C CH2 0 2.930 0.800 -18.427 +BJ5 C27 C27 C CH2 0 3.839 1.116 -19.616 +BJ5 C28 C28 C CH2 0 4.838 0.038 -20.046 +BJ5 C29 C29 C CH2 0 4.253 -1.135 -20.861 +BJ5 N31 N31 N NH0 0 3.740 -0.750 -22.179 +BJ5 C31 C31 C C 0 4.372 -0.567 -23.361 +BJ5 C32 C32 C CH3 0 5.856 -0.857 -23.529 +BJ5 C39 C39 C CH2 0 -0.421 -2.192 -25.732 +BJ5 C40 C40 C CH2 0 0.315 -3.484 -26.143 +BJ5 C41 C41 C CH2 0 1.349 -3.329 -27.263 +BJ5 C42 C42 C CH2 0 1.525 -4.501 -28.236 +BJ5 C43 C43 C CH2 0 2.467 -5.600 -27.768 +BJ5 N44 N44 N N32 0 1.885 -6.574 -26.835 +BJ5 H2 H2 H H 0 -0.085 -0.482 -27.933 +BJ5 H3 H3 H H 0 -0.716 0.866 -27.423 +BJ5 H4 H4 H H 0 1.972 0.935 -28.199 +BJ5 H5 H5 H H 0 0.902 0.808 -29.350 +BJ5 H6 H6 H H 0 2.036 2.910 -26.947 +BJ5 H7 H7 H H 0 1.421 5.220 -28.235 +BJ5 H8 H8 H H 0 2.487 5.056 -27.083 +BJ5 H9 H9 H H 0 -0.322 5.278 -26.735 +BJ5 H10 H10 H H 0 0.748 6.317 -26.241 +BJ5 H11 H11 H H 0 1.893 5.891 -23.920 +BJ5 H12 H12 H H 0 2.552 4.583 -24.521 +BJ5 H13 H13 H H 0 0.376 3.766 -25.056 +BJ5 H14 H14 H H 0 -0.251 5.092 -24.482 +BJ5 H15 H15 H H 0 1.034 4.719 -22.145 +BJ5 H16 H16 H H 0 2.540 4.367 -22.240 +BJ5 H18 H18 H H 0 -1.803 2.517 -22.454 +BJ5 H19 H19 H H 0 -0.952 3.717 -21.902 +BJ5 H20 H20 H H 0 -1.402 1.302 -20.511 +BJ5 H21 H21 H H 0 -2.126 2.664 -20.191 +BJ5 H22 H22 H H 0 0.626 0.898 -19.576 +BJ5 H23 H23 H H 0 1.414 1.642 -17.303 +BJ5 H24 H24 H H 0 2.134 2.706 -18.223 +BJ5 H25 H25 H H 0 3.483 0.771 -17.615 +BJ5 H26 H26 H H 0 2.547 -0.096 -18.548 +BJ5 H27 H27 H H 0 3.274 1.341 -20.389 +BJ5 H28 H28 H H 0 4.347 1.929 -19.400 +BJ5 H29 H29 H H 0 5.539 0.465 -20.585 +BJ5 H30 H30 H H 0 5.274 -0.330 -19.246 +BJ5 H31 H31 H H 0 4.940 -1.804 -20.967 +BJ5 H32 H32 H H 0 3.540 -1.538 -20.346 +BJ5 H34 H34 H H 0 6.115 -0.694 -24.448 +BJ5 H35 H35 H H 0 6.033 -1.783 -23.305 +BJ5 H36 H36 H H 0 6.367 -0.277 -22.944 +BJ5 H37 H37 H H 0 -0.940 -2.386 -24.940 +BJ5 H38 H38 H H 0 -1.045 -1.969 -26.429 +BJ5 H39 H39 H H 0 0.769 -3.842 -25.350 +BJ5 H40 H40 H H 0 -0.361 -4.144 -26.413 +BJ5 H41 H41 H H 0 1.115 -2.537 -27.795 +BJ5 H42 H42 H H 0 2.218 -3.133 -26.848 +BJ5 H43 H43 H H 0 0.647 -4.901 -28.423 +BJ5 H44 H44 H H 0 1.864 -4.145 -29.086 +BJ5 H45 H45 H H 0 3.271 -5.214 -27.351 +BJ5 H46 H46 H H 0 2.772 -6.098 -28.559 +BJ5 H47 H47 H H 0 2.458 -7.232 -26.714 +BJ5 H48 H48 H H 0 1.753 -6.195 -26.051 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +BJ5 O11 O(NCC) +BJ5 O12 O(CCN) +BJ5 O21 O(NCC) +BJ5 O22 O(CCN) +BJ5 O31 O(NCC) +BJ5 O32 O(CCN) +BJ5 N11 N(CCHH)(CCO)(O) +BJ5 C11 C(CCHH)(NCO)(O) +BJ5 C12 C(CCHH)(CNO)(H)2 +BJ5 C13 C(CCHH)(CNO)(H)2 +BJ5 C14 C(CCHH)(NCH)(O) +BJ5 O13 O(CCN) +BJ5 N12 N(CCHH)(CCO)(H) +BJ5 C15 C(CCHH)(NCH)(H)2 +BJ5 C16 C(CCHH)(CHHN)(H)2 +BJ5 C18 C(CCHH)(CHHN)(H)2 +BJ5 C17 C(CCHH)2(H)2 +BJ5 C19 C(CCHH)(NCO)(H)2 +BJ5 N21 N(CCHH)(CCO)(O) +BJ5 C21 C(CCHH)(NCO)(O) +BJ5 C22 C(CCHH)(CNO)(H)2 +BJ5 C23 C(CCHH)(CNO)(H)2 +BJ5 C24 C(CCHH)(NCH)(O) +BJ5 O23 O(CCN) +BJ5 N22 N(CCHH)(CCO)(H) +BJ5 C25 C(CCHH)(NCH)(H)2 +BJ5 C26 C(CCHH)(CHHN)(H)2 +BJ5 C27 C(CCHH)2(H)2 +BJ5 C28 C(CCHH)(CHHN)(H)2 +BJ5 C29 C(CCHH)(NCO)(H)2 +BJ5 N31 N(CCHH)(CCO)(O) +BJ5 C31 C(CH3)(NCO)(O) +BJ5 C32 C(CNO)(H)3 +BJ5 C39 C(CCHH)(NCO)(H)2 +BJ5 C40 C(CCHH)(CHHN)(H)2 +BJ5 C41 C(CCHH)2(H)2 +BJ5 C42 C(CCHH)(CHHN)(H)2 +BJ5 C43 C(CCHH)(NHH)(H)2 +BJ5 N44 N(CCHH)(H)2 +BJ5 H2 H(CCCH) +BJ5 H3 H(CCCH) +BJ5 H4 H(CCCH) +BJ5 H5 H(CCCH) +BJ5 H6 H(NCC) +BJ5 H7 H(CCHN) +BJ5 H8 H(CCHN) +BJ5 H9 H(CCCH) +BJ5 H10 H(CCCH) +BJ5 H11 H(CCCH) +BJ5 H12 H(CCCH) +BJ5 H13 H(CCCH) +BJ5 H14 H(CCCH) +BJ5 H15 H(CCHN) +BJ5 H16 H(CCHN) +BJ5 H18 H(CCCH) +BJ5 H19 H(CCCH) +BJ5 H20 H(CCCH) +BJ5 H21 H(CCCH) +BJ5 H22 H(NCC) +BJ5 H23 H(CCHN) +BJ5 H24 H(CCHN) +BJ5 H25 H(CCCH) +BJ5 H26 H(CCCH) +BJ5 H27 H(CCCH) +BJ5 H28 H(CCCH) +BJ5 H29 H(CCCH) +BJ5 H30 H(CCCH) +BJ5 H31 H(CCHN) +BJ5 H32 H(CCHN) +BJ5 H34 H(CCHH) +BJ5 H35 H(CCHH) +BJ5 H36 H(CCHH) +BJ5 H37 H(CCHN) +BJ5 H38 H(CCHN) +BJ5 H39 H(CCCH) +BJ5 H40 H(CCCH) +BJ5 H41 H(CCCH) +BJ5 H42 H(CCCH) +BJ5 H43 H(CCCH) +BJ5 H44 H(CCCH) +BJ5 H45 H(CCHN) +BJ5 H46 H(CCHN) +BJ5 H47 H(NCH) +BJ5 H48 H(NCH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +BJ5 O12 FE SINGLE n 2.04 0.08 2.04 0.08 +BJ5 O32 FE SINGLE n 2.04 0.08 2.04 0.08 +BJ5 O11 FE SINGLE n 2.04 0.08 2.04 0.08 +BJ5 FE O21 SINGLE n 2.04 0.08 2.04 0.08 +BJ5 FE O22 SINGLE n 2.04 0.08 2.04 0.08 +BJ5 FE O31 SINGLE n 2.04 0.08 2.04 0.08 +BJ5 C14 O13 DOUBLE n 1.234 0.0183 1.234 0.0183 +BJ5 C13 C14 SINGLE n 1.511 0.0100 1.511 0.0100 +BJ5 C12 C13 SINGLE n 1.500 0.0200 1.500 0.0200 +BJ5 C14 N12 SINGLE n 1.338 0.0100 1.338 0.0100 +BJ5 C42 C43 SINGLE n 1.513 0.0142 1.513 0.0142 +BJ5 C41 C42 SINGLE n 1.524 0.0122 1.524 0.0122 +BJ5 C43 N44 SINGLE n 1.467 0.0200 1.467 0.0200 +BJ5 C11 C12 SINGLE n 1.508 0.0100 1.508 0.0100 +BJ5 N12 C15 SINGLE n 1.456 0.0106 1.456 0.0106 +BJ5 C15 C16 SINGLE n 1.521 0.0200 1.521 0.0200 +BJ5 C40 C41 SINGLE n 1.525 0.0102 1.525 0.0102 +BJ5 C16 C17 SINGLE n 1.525 0.0102 1.525 0.0102 +BJ5 O12 C11 DOUBLE n 1.213 0.0113 1.213 0.0113 +BJ5 N11 C11 SINGLE n 1.336 0.0134 1.336 0.0134 +BJ5 C39 C40 SINGLE n 1.521 0.0200 1.521 0.0200 +BJ5 N11 C39 SINGLE n 1.455 0.0111 1.455 0.0111 +BJ5 O11 N11 SINGLE n 1.298 0.0200 1.298 0.0200 +BJ5 C18 C17 SINGLE n 1.525 0.0102 1.525 0.0102 +BJ5 O32 C31 DOUBLE n 1.229 0.0152 1.229 0.0152 +BJ5 C18 C19 SINGLE n 1.521 0.0200 1.521 0.0200 +BJ5 C31 C32 SINGLE n 1.503 0.0198 1.503 0.0198 +BJ5 N31 C31 SINGLE n 1.336 0.0134 1.336 0.0134 +BJ5 O21 N21 SINGLE n 1.298 0.0200 1.298 0.0200 +BJ5 O22 C21 DOUBLE n 1.213 0.0113 1.213 0.0113 +BJ5 C19 N21 SINGLE n 1.455 0.0111 1.455 0.0111 +BJ5 N21 C21 SINGLE n 1.336 0.0134 1.336 0.0134 +BJ5 C21 C22 SINGLE n 1.508 0.0100 1.508 0.0100 +BJ5 O31 N31 SINGLE n 1.298 0.0200 1.298 0.0200 +BJ5 C29 N31 SINGLE n 1.455 0.0111 1.455 0.0111 +BJ5 C22 C23 SINGLE n 1.500 0.0200 1.500 0.0200 +BJ5 C28 C29 SINGLE n 1.521 0.0200 1.521 0.0200 +BJ5 C23 C24 SINGLE n 1.511 0.0100 1.511 0.0100 +BJ5 C27 C28 SINGLE n 1.525 0.0102 1.525 0.0102 +BJ5 C26 C27 SINGLE n 1.525 0.0102 1.525 0.0102 +BJ5 C24 N22 SINGLE n 1.338 0.0100 1.338 0.0100 +BJ5 C24 O23 DOUBLE n 1.234 0.0183 1.234 0.0183 +BJ5 N22 C25 SINGLE n 1.456 0.0106 1.456 0.0106 +BJ5 C25 C26 SINGLE n 1.521 0.0200 1.521 0.0200 +BJ5 C12 H2 SINGLE n 1.092 0.0100 0.978 0.0151 +BJ5 C12 H3 SINGLE n 1.092 0.0100 0.978 0.0151 +BJ5 C13 H4 SINGLE n 1.092 0.0100 0.978 0.0151 +BJ5 C13 H5 SINGLE n 1.092 0.0100 0.978 0.0151 +BJ5 N12 H6 SINGLE n 1.013 0.0120 0.874 0.0200 +BJ5 C15 H7 SINGLE n 1.092 0.0100 0.979 0.0175 +BJ5 C15 H8 SINGLE n 1.092 0.0100 0.979 0.0175 +BJ5 C16 H9 SINGLE n 1.092 0.0100 0.982 0.0161 +BJ5 C16 H10 SINGLE n 1.092 0.0100 0.982 0.0161 +BJ5 C18 H11 SINGLE n 1.092 0.0100 0.982 0.0161 +BJ5 C18 H12 SINGLE n 1.092 0.0100 0.982 0.0161 +BJ5 C17 H13 SINGLE n 1.092 0.0100 0.982 0.0163 +BJ5 C17 H14 SINGLE n 1.092 0.0100 0.982 0.0163 +BJ5 C19 H15 SINGLE n 1.092 0.0100 0.965 0.0200 +BJ5 C19 H16 SINGLE n 1.092 0.0100 0.965 0.0200 +BJ5 C22 H18 SINGLE n 1.092 0.0100 0.978 0.0151 +BJ5 C22 H19 SINGLE n 1.092 0.0100 0.978 0.0151 +BJ5 C23 H20 SINGLE n 1.092 0.0100 0.978 0.0151 +BJ5 C23 H21 SINGLE n 1.092 0.0100 0.978 0.0151 +BJ5 N22 H22 SINGLE n 1.013 0.0120 0.874 0.0200 +BJ5 C25 H23 SINGLE n 1.092 0.0100 0.979 0.0175 +BJ5 C25 H24 SINGLE n 1.092 0.0100 0.979 0.0175 +BJ5 C26 H25 SINGLE n 1.092 0.0100 0.982 0.0161 +BJ5 C26 H26 SINGLE n 1.092 0.0100 0.982 0.0161 +BJ5 C27 H27 SINGLE n 1.092 0.0100 0.982 0.0163 +BJ5 C27 H28 SINGLE n 1.092 0.0100 0.982 0.0163 +BJ5 C28 H29 SINGLE n 1.092 0.0100 0.982 0.0161 +BJ5 C28 H30 SINGLE n 1.092 0.0100 0.982 0.0161 +BJ5 C29 H31 SINGLE n 1.092 0.0100 0.965 0.0200 +BJ5 C29 H32 SINGLE n 1.092 0.0100 0.965 0.0200 +BJ5 C32 H34 SINGLE n 1.092 0.0100 0.969 0.0173 +BJ5 C32 H35 SINGLE n 1.092 0.0100 0.969 0.0173 +BJ5 C32 H36 SINGLE n 1.092 0.0100 0.969 0.0173 +BJ5 C39 H37 SINGLE n 1.092 0.0100 0.965 0.0200 +BJ5 C39 H38 SINGLE n 1.092 0.0100 0.965 0.0200 +BJ5 C40 H39 SINGLE n 1.092 0.0100 0.982 0.0161 +BJ5 C40 H40 SINGLE n 1.092 0.0100 0.982 0.0161 +BJ5 C41 H41 SINGLE n 1.092 0.0100 0.982 0.0163 +BJ5 C41 H42 SINGLE n 1.092 0.0100 0.982 0.0163 +BJ5 C42 H43 SINGLE n 1.092 0.0100 0.982 0.0163 +BJ5 C42 H44 SINGLE n 1.092 0.0100 0.982 0.0163 +BJ5 C43 H45 SINGLE n 1.092 0.0100 0.983 0.0200 +BJ5 C43 H46 SINGLE n 1.092 0.0100 0.983 0.0200 +BJ5 N44 H47 SINGLE n 1.018 0.0520 0.881 0.0200 +BJ5 N44 H48 SINGLE n 1.018 0.0520 0.881 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +BJ5 FE O12 C11 109.47 5.0 +BJ5 FE O32 C31 109.47 5.0 +BJ5 FE O11 N11 109.47 5.0 +BJ5 FE O21 N21 109.47 5.0 +BJ5 FE O22 C21 109.47 5.0 +BJ5 FE O31 N31 109.47 5.0 +BJ5 C11 N11 C39 122.479 3.00 +BJ5 C11 N11 O11 122.663 1.50 +BJ5 C39 N11 O11 114.858 2.93 +BJ5 C12 C11 O12 122.052 1.50 +BJ5 C12 C11 N11 115.521 2.25 +BJ5 O12 C11 N11 122.427 1.73 +BJ5 C13 C12 C11 112.367 2.10 +BJ5 C13 C12 H2 108.920 1.50 +BJ5 C13 C12 H3 108.920 1.50 +BJ5 C11 C12 H2 109.087 1.50 +BJ5 C11 C12 H3 109.087 1.50 +BJ5 H2 C12 H3 107.827 1.56 +BJ5 C14 C13 C12 113.572 2.35 +BJ5 C14 C13 H4 108.933 1.50 +BJ5 C14 C13 H5 108.933 1.50 +BJ5 C12 C13 H4 108.920 1.50 +BJ5 C12 C13 H5 108.920 1.50 +BJ5 H4 C13 H5 107.827 1.56 +BJ5 O13 C14 C13 121.605 1.50 +BJ5 O13 C14 N12 121.672 1.50 +BJ5 C13 C14 N12 116.724 2.00 +BJ5 C14 N12 C15 124.354 3.00 +BJ5 C14 N12 H6 117.506 3.00 +BJ5 C15 N12 H6 118.140 3.00 +BJ5 N12 C15 C16 112.594 1.78 +BJ5 N12 C15 H7 108.989 1.50 +BJ5 N12 C15 H8 108.989 1.50 +BJ5 C16 C15 H7 109.172 2.35 +BJ5 C16 C15 H8 109.172 2.35 +BJ5 H7 C15 H8 107.932 1.94 +BJ5 C15 C16 C17 113.186 3.00 +BJ5 C15 C16 H9 108.991 1.50 +BJ5 C15 C16 H10 108.991 1.50 +BJ5 C17 C16 H9 108.993 1.92 +BJ5 C17 C16 H10 108.993 1.92 +BJ5 H9 C16 H10 107.958 2.23 +BJ5 C17 C18 C19 113.694 1.50 +BJ5 C17 C18 H11 108.993 1.92 +BJ5 C17 C18 H12 108.993 1.92 +BJ5 C19 C18 H11 108.518 1.50 +BJ5 C19 C18 H12 108.518 1.50 +BJ5 H11 C18 H12 107.958 2.23 +BJ5 C16 C17 C18 113.616 3.00 +BJ5 C16 C17 H13 108.819 1.50 +BJ5 C16 C17 H14 108.819 1.50 +BJ5 C18 C17 H13 108.819 1.50 +BJ5 C18 C17 H14 108.819 1.50 +BJ5 H13 C17 H14 107.566 1.82 +BJ5 C18 C19 N21 112.266 2.83 +BJ5 C18 C19 H15 109.148 1.50 +BJ5 C18 C19 H16 109.148 1.50 +BJ5 N21 C19 H15 109.678 1.50 +BJ5 N21 C19 H16 109.678 1.50 +BJ5 H15 C19 H16 108.421 1.50 +BJ5 O21 N21 C19 114.858 2.93 +BJ5 O21 N21 C21 122.663 1.50 +BJ5 C19 N21 C21 122.479 3.00 +BJ5 O22 C21 N21 122.427 1.73 +BJ5 O22 C21 C22 122.052 1.50 +BJ5 N21 C21 C22 115.521 2.25 +BJ5 C21 C22 C23 112.367 2.10 +BJ5 C21 C22 H18 109.087 1.50 +BJ5 C21 C22 H19 109.087 1.50 +BJ5 C23 C22 H18 108.920 1.50 +BJ5 C23 C22 H19 108.920 1.50 +BJ5 H18 C22 H19 107.827 1.56 +BJ5 C22 C23 C24 113.572 2.35 +BJ5 C22 C23 H20 108.920 1.50 +BJ5 C22 C23 H21 108.920 1.50 +BJ5 C24 C23 H20 108.933 1.50 +BJ5 C24 C23 H21 108.933 1.50 +BJ5 H20 C23 H21 107.827 1.56 +BJ5 C23 C24 N22 116.724 2.00 +BJ5 C23 C24 O23 121.605 1.50 +BJ5 N22 C24 O23 121.672 1.50 +BJ5 C24 N22 C25 124.354 3.00 +BJ5 C24 N22 H22 117.506 3.00 +BJ5 C25 N22 H22 118.140 3.00 +BJ5 N22 C25 C26 112.594 1.78 +BJ5 N22 C25 H23 108.989 1.50 +BJ5 N22 C25 H24 108.989 1.50 +BJ5 C26 C25 H23 109.172 2.35 +BJ5 C26 C25 H24 109.172 2.35 +BJ5 H23 C25 H24 107.932 1.94 +BJ5 C27 C26 C25 113.186 3.00 +BJ5 C27 C26 H25 108.993 1.92 +BJ5 C27 C26 H26 108.993 1.92 +BJ5 C25 C26 H25 108.991 1.50 +BJ5 C25 C26 H26 108.991 1.50 +BJ5 H25 C26 H26 107.958 2.23 +BJ5 C28 C27 C26 113.616 3.00 +BJ5 C28 C27 H27 108.819 1.50 +BJ5 C28 C27 H28 108.819 1.50 +BJ5 C26 C27 H27 108.819 1.50 +BJ5 C26 C27 H28 108.819 1.50 +BJ5 H27 C27 H28 107.566 1.82 +BJ5 C29 C28 C27 113.694 1.50 +BJ5 C29 C28 H29 108.518 1.50 +BJ5 C29 C28 H30 108.518 1.50 +BJ5 C27 C28 H29 108.993 1.92 +BJ5 C27 C28 H30 108.993 1.92 +BJ5 H29 C28 H30 107.958 2.23 +BJ5 N31 C29 C28 112.266 2.83 +BJ5 N31 C29 H31 109.678 1.50 +BJ5 N31 C29 H32 109.678 1.50 +BJ5 C28 C29 H31 109.148 1.50 +BJ5 C28 C29 H32 109.148 1.50 +BJ5 H31 C29 H32 108.421 1.50 +BJ5 C31 N31 O31 122.663 1.50 +BJ5 C31 N31 C29 122.479 3.00 +BJ5 O31 N31 C29 114.858 2.93 +BJ5 O32 C31 C32 122.227 1.50 +BJ5 O32 C31 N31 122.404 1.73 +BJ5 C32 C31 N31 115.369 3.00 +BJ5 C31 C32 H34 109.439 1.50 +BJ5 C31 C32 H35 109.439 1.50 +BJ5 C31 C32 H36 109.439 1.50 +BJ5 H34 C32 H35 109.363 2.66 +BJ5 H34 C32 H36 109.363 2.66 +BJ5 H35 C32 H36 109.363 2.66 +BJ5 C40 C39 N11 112.266 2.83 +BJ5 C40 C39 H37 109.148 1.50 +BJ5 C40 C39 H38 109.148 1.50 +BJ5 N11 C39 H37 109.678 1.50 +BJ5 N11 C39 H38 109.678 1.50 +BJ5 H37 C39 H38 108.421 1.50 +BJ5 C41 C40 C39 113.694 1.50 +BJ5 C41 C40 H39 108.993 1.92 +BJ5 C41 C40 H40 108.993 1.92 +BJ5 C39 C40 H39 108.518 1.50 +BJ5 C39 C40 H40 108.518 1.50 +BJ5 H39 C40 H40 107.958 2.23 +BJ5 C42 C41 C40 113.616 3.00 +BJ5 C42 C41 H41 108.819 1.50 +BJ5 C42 C41 H42 108.819 1.50 +BJ5 C40 C41 H41 108.819 1.50 +BJ5 C40 C41 H42 108.819 1.50 +BJ5 H41 C41 H42 107.566 1.82 +BJ5 C43 C42 C41 113.406 1.50 +BJ5 C43 C42 H43 108.846 1.54 +BJ5 C43 C42 H44 108.846 1.54 +BJ5 C41 C42 H43 108.993 1.92 +BJ5 C41 C42 H44 108.993 1.92 +BJ5 H43 C42 H44 107.958 2.23 +BJ5 C42 C43 N44 114.066 3.00 +BJ5 C42 C43 H45 109.277 3.00 +BJ5 C42 C43 H46 109.277 3.00 +BJ5 N44 C43 H45 108.448 3.00 +BJ5 N44 C43 H46 108.448 3.00 +BJ5 H45 C43 H46 107.705 3.00 +BJ5 C43 N44 H47 109.340 3.00 +BJ5 C43 N44 H48 109.340 3.00 +BJ5 H47 N44 H48 108.079 3.00 +BJ5 O12 FE O11 90.02 6.12 +BJ5 O12 FE O31 180.0 10.18 +BJ5 O12 FE O32 90.02 6.12 +BJ5 O12 FE O21 90.02 6.12 +BJ5 O12 FE O22 90.02 6.12 +BJ5 O11 FE O31 90.02 6.12 +BJ5 O11 FE O32 90.02 6.12 +BJ5 O11 FE O21 180.0 10.18 +BJ5 O11 FE O22 90.02 6.12 +BJ5 O31 FE O32 90.02 6.12 +BJ5 O31 FE O21 90.02 6.12 +BJ5 O31 FE O22 90.02 6.12 +BJ5 O32 FE O21 90.02 6.12 +BJ5 O32 FE O22 180.0 10.18 +BJ5 O21 FE O22 90.02 6.12 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +BJ5 sp2_sp2_1 O13 C14 N12 C15 0.000 5.0 2 +BJ5 sp2_sp3_1 C14 N12 C15 C16 120.000 20.0 6 +BJ5 sp3_sp3_1 N12 C15 C16 C17 180.000 10.0 3 +BJ5 sp3_sp3_2 C15 C16 C17 C18 180.000 10.0 3 +BJ5 sp3_sp3_3 C16 C17 C18 C19 180.000 10.0 3 +BJ5 sp3_sp3_4 C17 C18 C19 N21 180.000 10.0 3 +BJ5 sp2_sp3_2 O21 N21 C19 C18 120.000 20.0 6 +BJ5 sp2_sp2_2 O22 C21 N21 O21 180.000 5.0 2 +BJ5 sp2_sp3_3 O22 C21 C22 C23 120.000 20.0 6 +BJ5 sp3_sp3_5 C21 C22 C23 C24 180.000 10.0 3 +BJ5 sp2_sp3_4 N22 C24 C23 C22 120.000 20.0 6 +BJ5 sp2_sp2_3 C23 C24 N22 C25 180.000 5.0 2 +BJ5 sp2_sp3_5 C24 N22 C25 C26 120.000 20.0 6 +BJ5 sp3_sp3_6 N22 C25 C26 C27 180.000 10.0 3 +BJ5 sp3_sp3_7 C25 C26 C27 C28 180.000 10.0 3 +BJ5 sp3_sp3_8 C26 C27 C28 C29 180.000 10.0 3 +BJ5 sp3_sp3_9 C27 C28 C29 N31 180.000 10.0 3 +BJ5 sp2_sp3_6 C31 N31 C29 C28 120.000 20.0 6 +BJ5 sp2_sp2_4 O32 C31 N31 O31 180.000 5.0 2 +BJ5 sp2_sp3_7 O32 C31 C32 H34 0.000 20.0 6 +BJ5 sp3_sp3_10 N11 C39 C40 C41 180.000 10.0 3 +BJ5 sp3_sp3_11 C39 C40 C41 C42 180.000 10.0 3 +BJ5 sp3_sp3_12 C40 C41 C42 C43 180.000 10.0 3 +BJ5 sp3_sp3_13 C41 C42 C43 N44 180.000 10.0 3 +BJ5 sp3_sp3_14 C42 C43 N44 H47 180.000 10.0 3 +BJ5 sp2_sp3_8 C11 N11 C39 C40 120.000 20.0 6 +BJ5 sp2_sp2_5 C12 C11 N11 C39 180.000 5.0 2 +BJ5 sp2_sp3_9 O12 C11 C12 C13 120.000 20.0 6 +BJ5 sp3_sp3_15 C11 C12 C13 C14 180.000 10.0 3 +BJ5 sp2_sp3_10 O13 C14 C13 C12 120.000 20.0 6 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +BJ5 plan-1 C11 0.020 +BJ5 plan-1 C39 0.020 +BJ5 plan-1 N11 0.020 +BJ5 plan-1 O11 0.020 +BJ5 plan-2 C11 0.020 +BJ5 plan-2 C12 0.020 +BJ5 plan-2 N11 0.020 +BJ5 plan-2 O12 0.020 +BJ5 plan-3 C13 0.020 +BJ5 plan-3 C14 0.020 +BJ5 plan-3 N12 0.020 +BJ5 plan-3 O13 0.020 +BJ5 plan-4 C14 0.020 +BJ5 plan-4 C15 0.020 +BJ5 plan-4 H6 0.020 +BJ5 plan-4 N12 0.020 +BJ5 plan-5 C19 0.020 +BJ5 plan-5 C21 0.020 +BJ5 plan-5 N21 0.020 +BJ5 plan-5 O21 0.020 +BJ5 plan-6 C21 0.020 +BJ5 plan-6 C22 0.020 +BJ5 plan-6 N21 0.020 +BJ5 plan-6 O22 0.020 +BJ5 plan-7 C23 0.020 +BJ5 plan-7 C24 0.020 +BJ5 plan-7 N22 0.020 +BJ5 plan-7 O23 0.020 +BJ5 plan-8 C24 0.020 +BJ5 plan-8 C25 0.020 +BJ5 plan-8 H22 0.020 +BJ5 plan-8 N22 0.020 +BJ5 plan-9 C29 0.020 +BJ5 plan-9 C31 0.020 +BJ5 plan-9 N31 0.020 +BJ5 plan-9 O31 0.020 +BJ5 plan-10 C31 0.020 +BJ5 plan-10 C32 0.020 +BJ5 plan-10 N31 0.020 +BJ5 plan-10 O32 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BJ5 acedrg 311 'dictionary generator' +BJ5 'acedrg_database' 12 'data source' +BJ5 rdkit 2019.09.1 'Chemoinformatics tool' +BJ5 servalcat 0.4.93 'optimization tool' +BJ5 metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/BJ8.cif b/b/BJ8.cif new file mode 100644 index 000000000..fffa5323f --- /dev/null +++ b/b/BJ8.cif @@ -0,0 +1,124 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +BJ8 BJ8 "Double cubane cluster" NON-POLYMER 9 0 . + +data_comp_BJ8 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +BJ8 S1 S1 S S -2.00 -24.204 -19.715 -13.562 +BJ8 S2 S2 S S -2.00 -20.493 -19.701 -13.380 +BJ8 S3 S3 S S -2.00 -22.501 -19.282 -10.283 +BJ8 S4 S4 S S -2.00 -22.413 -22.578 -12.013 +BJ8 S5 S5 S S -2.00 -15.808 -21.275 -9.231 +BJ8 S6 S6 S S -2.00 -16.775 -22.416 -12.640 +BJ8 S7 S7 S S -2.00 -17.089 -18.830 -11.723 +BJ8 S8 S8 S S -2.00 -13.724 -20.342 -12.163 +BJ8 S9 S9 S S -2.00 -19.394 -21.330 -10.228 +BJ8 FE1 FE1 FE FE 0.00 -21.200 -20.722 -11.479 +BJ8 FE2 FE2 FE FE 0.00 -23.677 -20.726 -11.599 +BJ8 FE3 FE3 FE FE 0.00 -22.340 -21.007 -13.663 +BJ8 FE4 FE4 FE FE 0.00 -22.392 -18.813 -12.511 +BJ8 FE5 FE5 FE FE 0.00 -15.878 -20.338 -12.911 +BJ8 FE6 FE6 FE FE 0.00 -15.228 -19.581 -10.642 +BJ8 FE7 FE7 FE FE 0.00 -15.020 -21.970 -11.255 +BJ8 FE8 FE8 FE FE 0.00 -17.265 -20.960 -10.956 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +BJ8 S1 FE2 SING 2.27 0.04 2.27 0.04 +BJ8 S1 FE3 SING 2.27 0.04 2.27 0.04 +BJ8 S1 FE4 SING 2.28 0.04 2.28 0.04 +BJ8 S2 FE1 SING 2.27 0.04 2.27 0.04 +BJ8 S2 FE3 SING 2.28 0.04 2.28 0.04 +BJ8 S2 FE4 SING 2.27 0.04 2.27 0.04 +BJ8 S3 FE1 SING 2.28 0.04 2.28 0.04 +BJ8 S3 FE2 SING 2.28 0.04 2.28 0.04 +BJ8 S3 FE4 SING 2.28 0.04 2.28 0.04 +BJ8 S4 FE1 SING 2.28 0.04 2.28 0.04 +BJ8 S4 FE2 SING 2.28 0.04 2.28 0.04 +BJ8 S4 FE3 SING 2.28 0.04 2.28 0.04 +BJ8 S5 FE6 SING 2.28 0.04 2.28 0.04 +BJ8 S5 FE7 SING 2.28 0.04 2.28 0.04 +BJ8 S6 FE5 SING 2.28 0.04 2.28 0.04 +BJ8 S6 FE7 SING 2.28 0.04 2.28 0.04 +BJ8 S6 FE8 SING 2.28 0.04 2.28 0.04 +BJ8 S7 FE5 SING 2.27 0.04 2.27 0.04 +BJ8 S7 FE6 SING 2.28 0.04 2.28 0.04 +BJ8 S7 FE8 SING 2.27 0.04 2.27 0.04 +BJ8 S8 FE5 SING 2.28 0.04 2.28 0.04 +BJ8 S8 FE6 SING 2.27 0.04 2.27 0.04 +BJ8 S8 FE7 SING 2.27 0.04 2.27 0.04 +BJ8 S9 FE1 SING 2.28 0.04 2.28 0.04 +BJ8 S9 FE8 SING 2.28 0.04 2.28 0.04 +BJ8 S5 FE8 SING 2.28 0.04 2.28 0.04 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BJ8 acedrg 311 'dictionary generator' +BJ8 'acedrg_database' 12 'data source' +BJ8 rdkit 2019.09.1 'Chemoinformatics tool' +BJ8 metalCoord 0.1.63 'metal coordination analysis' +BJ8 servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +BJ8 S4 FE1 S2 109.5 7.61 +BJ8 S4 FE1 S3 109.5 7.61 +BJ8 S4 FE1 S9 109.5 7.61 +BJ8 S2 FE1 S3 109.5 7.61 +BJ8 S2 FE1 S9 109.5 7.61 +BJ8 S3 FE1 S9 109.5 7.61 +BJ8 S4 FE2 S1 109.5 7.61 +BJ8 S4 FE2 S3 109.5 7.61 +BJ8 S1 FE2 S3 109.5 7.61 +BJ8 S4 FE3 S1 109.5 7.61 +BJ8 S4 FE3 S2 109.5 7.61 +BJ8 S1 FE3 S2 109.5 7.61 +BJ8 S1 FE4 S2 109.5 7.61 +BJ8 S1 FE4 S3 109.5 7.61 +BJ8 S2 FE4 S3 109.5 7.61 +BJ8 S6 FE5 S7 109.5 7.61 +BJ8 S6 FE5 S8 109.5 7.61 +BJ8 S7 FE5 S8 109.5 7.61 +BJ8 S7 FE6 S8 109.5 7.61 +BJ8 S7 FE6 S5 109.5 7.61 +BJ8 S8 FE6 S5 109.5 7.61 +BJ8 S6 FE7 S8 109.5 7.61 +BJ8 S6 FE7 S5 109.5 7.61 +BJ8 S8 FE7 S5 109.5 7.61 +BJ8 S6 FE8 S7 109.5 7.61 +BJ8 S6 FE8 S9 109.5 7.61 +BJ8 S6 FE8 S5 109.5 7.61 +BJ8 S7 FE8 S9 109.5 7.61 +BJ8 S7 FE8 S5 109.5 7.61 +BJ8 S9 FE8 S5 109.5 7.61 diff --git a/b/BOZ.cif b/b/BOZ.cif index 11d2f9382..d1b3cb823 100644 --- a/b/BOZ.cif +++ b/b/BOZ.cif @@ -7,63 +7,64 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BOZ BOZ 'BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANO' NON-POLYMER 45 27 . +BOZ BOZ "BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANONE ZINC" NON-POLYMER 44 26 . data_comp_BOZ loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BOZ O9 O O 0.000 -0.283 -2.821 0.136 -BOZ C9 C C 0.000 -0.282 -1.605 0.141 -BOZ C8 C CR5 0.000 -1.561 -0.867 0.159 -BOZ N4 N NR15 0.000 -2.804 -1.439 0.071 -BOZ HN4 H H 0.000 -3.013 -2.454 -0.018 -BOZ C5 C CR56 0.000 -3.723 -0.416 0.123 -BOZ C6 C CR16 0.000 -5.111 -0.362 0.087 -BOZ H6 H H 0.000 -5.689 -1.274 0.003 -BOZ C1 C CR6 0.000 -5.749 0.857 0.158 -BOZ C7 C CH1 0.000 -7.254 0.916 0.113 -BOZ H7 H H 0.000 -7.654 0.847 1.134 -BOZ N2 N NH2 0.000 -7.676 2.185 -0.494 -BOZ HN22 H H 0.000 -8.169 2.877 0.058 -BOZ HN21 H H 0.000 -7.477 2.377 -1.469 -BOZ N1 N NH2 0.000 -7.764 -0.204 -0.690 -BOZ HN12 H H 0.000 -8.387 -0.888 -0.277 -BOZ HN11 H H 0.000 -7.497 -0.300 -1.663 -BOZ "C8'" C CR5 0.000 0.997 -0.867 0.129 -BOZ "N4'" N NR15 0.000 1.124 0.493 0.240 -BOZ "HN4'" H H 0.000 0.350 1.179 0.346 -BOZ "C5'" C CR56 0.000 2.469 0.779 0.185 -BOZ "C6'" C CR16 0.000 3.210 1.952 0.243 -BOZ "H6'" H H 0.000 2.710 2.906 0.355 -BOZ "C1'" C CR6 0.000 4.584 1.897 0.157 -BOZ "C7'" C CH1 0.000 5.388 3.170 0.220 -BOZ "H7'" H H 0.000 5.645 3.390 1.266 -BOZ "N2'" N NH2 0.000 4.596 4.278 -0.333 -BOZ "H2'2" H H 0.000 4.884 4.735 -1.190 -BOZ "H2'1" H H 0.000 3.756 4.593 0.139 -BOZ "N1'" N NH2 0.000 6.620 3.010 -0.564 -BOZ "H1'2" H H 0.000 7.525 3.106 -0.119 -BOZ "H1'1" H H 0.000 6.573 2.803 -1.555 -BOZ "N3'" N NR5 0.000 2.182 -1.414 0.016 -BOZ "C4'" C CR56 0.000 3.128 -0.459 0.037 -BOZ "C3'" C CR16 0.000 4.527 -0.487 -0.049 -BOZ "H3'" H H 0.000 5.045 -1.431 -0.164 -BOZ "C2'" C CR16 0.000 5.234 0.678 0.012 -BOZ "H2'" H H 0.000 6.315 0.652 -0.053 -BOZ ZN ZN ZN 2.000 2.495 -3.169 -0.147 -BOZ N3 N NR5 0.000 -1.679 0.435 0.260 -BOZ C4 C CR56 0.000 -2.979 0.776 0.245 -BOZ C3 C CR16 0.000 -3.654 2.002 0.321 -BOZ H3 H H 0.000 -3.094 2.925 0.414 -BOZ C2 C CR16 0.000 -5.017 2.031 0.278 -BOZ H2 H H 0.000 -5.534 2.981 0.338 +BOZ ZN ZN ZN ZN 0.00 44.189 22.603 48.115 +BOZ C1 C1 C CR6 0 45.176 19.582 52.890 +BOZ C2 C2 C CR16 0 44.997 19.197 51.553 +BOZ C3 C3 C CR16 0 44.767 20.106 50.547 +BOZ C4 C4 C CR56 0 44.713 21.456 50.884 +BOZ C5 C5 C CR56 0 44.889 21.859 52.208 +BOZ C6 C6 C CR16 0 45.120 20.935 53.217 +BOZ C7 C7 C CH1 0 45.430 18.544 53.981 +BOZ N1 N1 N N32 0 46.740 18.749 54.606 +BOZ N2 N2 N N32 0 44.350 18.555 54.973 +BOZ N3 N3 N NRD5 1 44.500 22.573 50.091 +BOZ N4 N4 N NR15 0 44.778 23.227 52.194 +BOZ C8 C8 C CR5 0 44.546 23.613 50.908 +BOZ "C1'" C1' C CR6 0 43.340 27.429 45.130 +BOZ "C2'" C2' C CR16 0 43.387 26.080 44.746 +BOZ "C3'" C3' C CR16 0 43.609 25.062 45.645 +BOZ "C4'" C4' C CR56 0 43.791 25.400 46.983 +BOZ "C5'" C5' C CR56 0 43.747 26.735 47.385 +BOZ "C6'" C6' C CR16 0 43.523 27.756 46.472 +BOZ "C7'" C7' C CH1 0 43.091 28.522 44.092 +BOZ "N1'" N1' N N32 0 44.096 28.480 43.025 +BOZ "N2'" N2' N N32 0 41.730 28.436 43.551 +BOZ "N3'" N3' N NRD5 1 44.027 24.597 48.089 +BOZ "N4'" N4' N NR15 0 43.960 26.718 48.741 +BOZ "C8'" C8' C CR5 0 44.123 25.419 49.121 +BOZ C9 C9 C C 0 44.373 25.021 50.515 +BOZ O9 O9 O O 0 44.439 25.892 51.381 +BOZ H2 H2 H H 0 45.034 18.286 51.332 +BOZ H3 H3 H H 0 44.649 19.826 49.656 +BOZ H6 H6 H H 0 45.239 21.217 54.114 +BOZ H7 H7 H H 0 45.437 17.653 53.557 +BOZ HN11 HN11 H H 0 46.920 18.104 55.222 +BOZ HN12 HN12 H H 0 47.410 18.738 53.990 +BOZ HN21 HN21 H H 0 43.538 18.417 54.586 +BOZ HN22 HN22 H H 0 44.471 17.910 55.604 +BOZ HN4 HN4 H H 0 44.846 23.763 52.898 +BOZ "H2'" H2' H H 0 43.264 25.861 43.843 +BOZ "H3'" H3' H H 0 43.637 24.165 45.364 +BOZ "H6'" H6' H H 0 43.495 28.659 46.755 +BOZ "H7'" H7' H H 0 43.176 29.394 44.546 +BOZ "H1'1" H1'1 H H 0 43.985 29.166 42.437 +BOZ "H1'2" H1'2 H H 0 44.940 28.535 43.359 +BOZ "H2'1" H2'1 H H 0 41.100 28.414 44.208 +BOZ "H2'2" H2'2 H H 0 41.614 27.709 43.017 +BOZ "HN4'" HN4' H H 0 43.987 27.427 49.274 loop_ _chem_comp_tree.comp_id @@ -71,115 +72,165 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -BOZ O9 n/a C9 START -BOZ C9 O9 "C8'" . -BOZ C8 C9 N4 . -BOZ N4 C8 C5 . -BOZ HN4 N4 . . -BOZ C5 N4 C6 . -BOZ C6 C5 C1 . -BOZ H6 C6 . . -BOZ C1 C6 C7 . -BOZ C7 C1 N1 . -BOZ H7 C7 . . -BOZ N2 C7 HN21 . -BOZ HN22 N2 . . -BOZ HN21 N2 . . -BOZ N1 C7 HN11 . -BOZ HN12 N1 . . -BOZ HN11 N1 . . -BOZ "C8'" C9 "N3'" . -BOZ "N4'" "C8'" "C5'" . -BOZ "HN4'" "N4'" . . -BOZ "C5'" "N4'" "C6'" . -BOZ "C6'" "C5'" "C1'" . -BOZ "H6'" "C6'" . . -BOZ "C1'" "C6'" "C7'" . -BOZ "C7'" "C1'" "N1'" . -BOZ "H7'" "C7'" . . -BOZ "N2'" "C7'" "H2'1" . -BOZ "H2'2" "N2'" . . -BOZ "H2'1" "N2'" . . -BOZ "N1'" "C7'" "H1'1" . -BOZ "H1'2" "N1'" . . -BOZ "H1'1" "N1'" . . -BOZ "N3'" "C8'" ZN . -BOZ "C4'" "N3'" "C3'" . -BOZ "C3'" "C4'" "C2'" . -BOZ "H3'" "C3'" . . -BOZ "C2'" "C3'" "H2'" . -BOZ "H2'" "C2'" . . -BOZ ZN "N3'" N3 . -BOZ N3 ZN C4 . -BOZ C4 N3 C3 . -BOZ C3 C4 C2 . -BOZ H3 C3 . . -BOZ C2 C3 H2 . -BOZ H2 C2 . END -BOZ C1 C2 . ADD -BOZ C4 C5 . ADD -BOZ N3 C8 . ADD -BOZ "C1'" "C2'" . ADD -BOZ "C4'" "C5'" . ADD +BOZ O9 n/a C9 START +BOZ C9 O9 "C8'" . +BOZ C8 C9 N4 . +BOZ N4 C8 C5 . +BOZ HN4 N4 . . +BOZ C5 N4 C6 . +BOZ C6 C5 C1 . +BOZ H6 C6 . . +BOZ C1 C6 C7 . +BOZ C7 C1 N1 . +BOZ H7 C7 . . +BOZ N2 C7 HN21 . +BOZ HN22 N2 . . +BOZ HN21 N2 . . +BOZ N1 C7 HN11 . +BOZ HN12 N1 . . +BOZ HN11 N1 . . +BOZ "C8'" C9 "N3'" . +BOZ "N4'" "C8'" "C5'" . +BOZ "HN4'" "N4'" . . +BOZ "C5'" "N4'" "C6'" . +BOZ "C6'" "C5'" "C1'" . +BOZ "H6'" "C6'" . . +BOZ "C1'" "C6'" "C7'" . +BOZ "C7'" "C1'" "N1'" . +BOZ "H7'" "C7'" . . +BOZ "N2'" "C7'" "H2'1" . +BOZ "H2'2" "N2'" . . +BOZ "H2'1" "N2'" . . +BOZ "N1'" "C7'" "H1'1" . +BOZ "H1'2" "N1'" . . +BOZ "H1'1" "N1'" . . +BOZ "N3'" "C8'" ZN . +BOZ "C4'" "N3'" "C3'" . +BOZ "C3'" "C4'" "C2'" . +BOZ "H3'" "C3'" . . +BOZ "C2'" "C3'" "H2'" . +BOZ "H2'" "C2'" . . +BOZ ZN "N3'" N3 . +BOZ N3 ZN C4 . +BOZ C4 N3 C3 . +BOZ C3 C4 C2 . +BOZ H3 C3 . . +BOZ C2 C3 H2 . +BOZ H2 C2 . END +BOZ C1 C2 . ADD +BOZ C4 C5 . ADD +BOZ N3 C8 . ADD +BOZ "C1'" "C2'" . ADD +BOZ "C4'" "C5'" . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +BOZ C1 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CHNN){1|C<3>,1|H<1>,1|N<3>} +BOZ C2 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<2>} +BOZ C3 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<4>,1|N<3>,2|C<3>} +BOZ C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,3|H<1>} +BOZ C5 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>} +BOZ C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|H<1>} +BOZ C7 C(C[6a]C[6a]2)(NHH)2(H) +BOZ N1 N(CC[6a]HN)(H)2 +BOZ N2 N(CC[6a]HN)(H)2 +BOZ N3 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){2|C<3>,2|H<1>} +BOZ N4 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>} +BOZ C8 C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[5a]O){2|C<3>} +BOZ "C1'" C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CHNN){1|C<3>,1|H<1>,1|N<3>} +BOZ "C2'" C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<2>} +BOZ "C3'" C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<4>,1|N<3>,2|C<3>} +BOZ "C4'" C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,3|H<1>} +BOZ "C5'" C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>} +BOZ "C6'" C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|H<1>} +BOZ "C7'" C(C[6a]C[6a]2)(NHH)2(H) +BOZ "N1'" N(CC[6a]HN)(H)2 +BOZ "N2'" N(CC[6a]HN)(H)2 +BOZ "N3'" N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){2|C<3>,2|H<1>} +BOZ "N4'" N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>} +BOZ "C8'" C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[5a]O){2|C<3>} +BOZ C9 C(C[5a]N[5a]2)2(O) +BOZ O9 O(CC[5a]2) +BOZ H2 H(C[6a]C[6a]2) +BOZ H3 H(C[6a]C[5a,6a]C[6a]) +BOZ H6 H(C[6a]C[5a,6a]C[6a]) +BOZ H7 H(CC[6a]NN) +BOZ HN11 H(NCH) +BOZ HN12 H(NCH) +BOZ HN21 H(NCH) +BOZ HN22 H(NCH) +BOZ HN4 H(N[5a]C[5a,6a]C[5a]) +BOZ "H2'" H(C[6a]C[6a]2) +BOZ "H3'" H(C[6a]C[5a,6a]C[6a]) +BOZ "H6'" H(C[6a]C[5a,6a]C[6a]) +BOZ "H7'" H(CC[6a]NN) +BOZ "H1'1" H(NCH) +BOZ "H1'2" H(NCH) +BOZ "H2'1" H(NCH) +BOZ "H2'2" H(NCH) +BOZ "HN4'" H(N[5a]C[5a,6a]C[5a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BOZ C1 C2 single 1.390 0.020 1.390 0.020 -BOZ C1 C6 double 1.390 0.020 1.390 0.020 -BOZ C7 C1 single 1.480 0.020 1.480 0.020 -BOZ C2 C3 double 1.390 0.020 1.390 0.020 -BOZ H2 C2 single 1.082 0.013 0.975 0.010 -BOZ C3 C4 single 1.390 0.020 1.390 0.020 -BOZ H3 C3 single 1.082 0.013 0.975 0.010 -BOZ C4 C5 double 1.490 0.020 1.490 0.020 -BOZ C4 N3 single 1.337 0.020 1.337 0.020 -BOZ C6 C5 single 1.390 0.020 1.390 0.020 -BOZ C5 N4 single 1.340 0.020 1.340 0.020 -BOZ H6 C6 single 1.082 0.013 0.975 0.010 -BOZ N1 C7 single 1.450 0.020 1.450 0.020 -BOZ N2 C7 single 1.450 0.020 1.450 0.020 -BOZ H7 C7 single 1.089 0.010 0.989 0.005 -BOZ HN11 N1 single 1.036 0.016 0.914 0.007 -BOZ HN12 N1 single 1.036 0.016 0.914 0.007 -BOZ HN21 N2 single 1.036 0.016 0.914 0.007 -BOZ HN22 N2 single 1.036 0.016 0.914 0.007 -BOZ N3 C8 double 1.337 0.020 1.337 0.020 -BOZ N4 C8 single 1.340 0.020 1.340 0.020 -BOZ HN4 N4 single 1.016 0.010 0.899 0.007 -BOZ C8 C9 single 1.490 0.020 1.490 0.020 -BOZ "C1'" "C2'" single 1.390 0.020 1.390 0.020 -BOZ "C1'" "C6'" double 1.390 0.020 1.390 0.020 -BOZ "C7'" "C1'" single 1.480 0.020 1.480 0.020 -BOZ "C2'" "C3'" double 1.390 0.020 1.390 0.020 -BOZ "H2'" "C2'" single 1.082 0.013 0.975 0.010 -BOZ "C3'" "C4'" single 1.390 0.020 1.390 0.020 -BOZ "H3'" "C3'" single 1.082 0.013 0.975 0.010 -BOZ "C4'" "C5'" double 1.490 0.020 1.490 0.020 -BOZ "C4'" "N3'" single 1.337 0.020 1.337 0.020 -BOZ "C6'" "C5'" single 1.390 0.020 1.390 0.020 -BOZ "C5'" "N4'" single 1.340 0.020 1.340 0.020 -BOZ "H6'" "C6'" single 1.082 0.013 0.975 0.010 -BOZ "N1'" "C7'" single 1.450 0.020 1.450 0.020 -BOZ "N2'" "C7'" single 1.450 0.020 1.450 0.020 -BOZ "H7'" "C7'" single 1.089 0.010 0.989 0.005 -BOZ "H1'1" "N1'" single 1.036 0.016 0.914 0.007 -BOZ "H1'2" "N1'" single 1.036 0.016 0.914 0.007 -BOZ "H2'1" "N2'" single 1.036 0.016 0.914 0.007 -BOZ "H2'2" "N2'" single 1.036 0.016 0.914 0.007 -BOZ "N3'" "C8'" double 1.337 0.020 1.337 0.020 -BOZ ZN "N3'" single 2.150 0.020 2.150 0.020 -BOZ "N4'" "C8'" single 1.340 0.020 1.340 0.020 -BOZ "HN4'" "N4'" single 1.016 0.010 0.899 0.007 -BOZ "C8'" C9 single 1.490 0.020 1.490 0.020 -BOZ C9 O9 double 1.220 0.020 1.220 0.020 -BOZ N3 ZN single 2.150 0.020 2.150 0.020 +BOZ "N3'" ZN SINGLE n 2.01 0.03 2.01 0.03 +BOZ ZN N3 SINGLE n 2.01 0.03 2.01 0.03 +BOZ C1 C2 DOUBLE y 1.396 0.0173 1.396 0.0173 +BOZ C1 C6 SINGLE y 1.392 0.0106 1.392 0.0106 +BOZ C1 C7 SINGLE n 1.524 0.0100 1.524 0.0100 +BOZ C2 C3 SINGLE y 1.375 0.0100 1.375 0.0100 +BOZ C3 C4 DOUBLE y 1.393 0.0100 1.393 0.0100 +BOZ C4 C5 SINGLE y 1.397 0.0100 1.397 0.0100 +BOZ C4 N3 SINGLE y 1.387 0.0100 1.387 0.0100 +BOZ C5 C6 DOUBLE y 1.388 0.0100 1.388 0.0100 +BOZ C5 N4 SINGLE y 1.373 0.0100 1.373 0.0100 +BOZ C7 N1 SINGLE n 1.466 0.0200 1.466 0.0200 +BOZ C7 N2 SINGLE n 1.466 0.0200 1.466 0.0200 +BOZ N3 C8 DOUBLE y 1.322 0.0100 1.322 0.0100 +BOZ N4 C8 SINGLE y 1.361 0.0100 1.361 0.0100 +BOZ C8 C9 SINGLE n 1.468 0.0107 1.468 0.0107 +BOZ "C1'" "C2'" DOUBLE y 1.396 0.0173 1.396 0.0173 +BOZ "C1'" "C6'" SINGLE y 1.392 0.0106 1.392 0.0106 +BOZ "C1'" "C7'" SINGLE n 1.524 0.0100 1.524 0.0100 +BOZ "C2'" "C3'" SINGLE y 1.375 0.0100 1.375 0.0100 +BOZ "C3'" "C4'" DOUBLE y 1.393 0.0100 1.393 0.0100 +BOZ "C4'" "C5'" SINGLE y 1.397 0.0100 1.397 0.0100 +BOZ "C4'" "N3'" SINGLE y 1.387 0.0100 1.387 0.0100 +BOZ "C5'" "C6'" DOUBLE y 1.388 0.0100 1.388 0.0100 +BOZ "C5'" "N4'" SINGLE y 1.373 0.0100 1.373 0.0100 +BOZ "C7'" "N1'" SINGLE n 1.466 0.0200 1.466 0.0200 +BOZ "C7'" "N2'" SINGLE n 1.466 0.0200 1.466 0.0200 +BOZ "N3'" "C8'" DOUBLE y 1.322 0.0100 1.322 0.0100 +BOZ "N4'" "C8'" SINGLE y 1.361 0.0100 1.361 0.0100 +BOZ "C8'" C9 SINGLE n 1.468 0.0107 1.468 0.0107 +BOZ C9 O9 DOUBLE n 1.229 0.0100 1.229 0.0100 +BOZ C2 H2 SINGLE n 1.085 0.0150 0.938 0.0104 +BOZ C3 H3 SINGLE n 1.085 0.0150 0.941 0.0105 +BOZ C6 H6 SINGLE n 1.085 0.0150 0.947 0.0200 +BOZ C7 H7 SINGLE n 1.092 0.0100 0.986 0.0100 +BOZ N1 HN11 SINGLE n 1.018 0.0520 0.910 0.0200 +BOZ N1 HN12 SINGLE n 1.018 0.0520 0.910 0.0200 +BOZ N2 HN21 SINGLE n 1.018 0.0520 0.910 0.0200 +BOZ N2 HN22 SINGLE n 1.018 0.0520 0.910 0.0200 +BOZ N4 HN4 SINGLE n 1.013 0.0120 0.887 0.0200 +BOZ "C2'" "H2'" SINGLE n 1.085 0.0150 0.938 0.0104 +BOZ "C3'" "H3'" SINGLE n 1.085 0.0150 0.941 0.0105 +BOZ "C6'" "H6'" SINGLE n 1.085 0.0150 0.947 0.0200 +BOZ "C7'" "H7'" SINGLE n 1.092 0.0100 0.986 0.0100 +BOZ "N1'" "H1'1" SINGLE n 1.018 0.0520 0.910 0.0200 +BOZ "N1'" "H1'2" SINGLE n 1.018 0.0520 0.910 0.0200 +BOZ "N2'" "H2'1" SINGLE n 1.018 0.0520 0.910 0.0200 +BOZ "N2'" "H2'2" SINGLE n 1.018 0.0520 0.910 0.0200 +BOZ "N4'" "HN4'" SINGLE n 1.013 0.0120 0.887 0.0200 loop_ _chem_comp_angle.comp_id @@ -188,88 +239,88 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BOZ O9 C9 C8 120.500 3.000 -BOZ O9 C9 "C8'" 120.500 3.000 -BOZ C8 C9 "C8'" 120.000 3.000 -BOZ C9 C8 N4 126.000 3.000 -BOZ C9 C8 N3 126.000 3.000 -BOZ N4 C8 N3 108.000 3.000 -BOZ C8 N4 HN4 126.000 3.000 -BOZ C8 N4 C5 108.000 3.000 -BOZ HN4 N4 C5 126.000 3.000 -BOZ N4 C5 C6 132.000 3.000 -BOZ N4 C5 C4 108.000 3.000 -BOZ C6 C5 C4 120.000 3.000 -BOZ C5 C6 H6 120.000 3.000 -BOZ C5 C6 C1 120.000 3.000 -BOZ H6 C6 C1 120.000 3.000 -BOZ C6 C1 C7 120.000 3.000 -BOZ C6 C1 C2 120.000 3.000 -BOZ C7 C1 C2 120.000 3.000 -BOZ C1 C7 H7 109.470 3.000 -BOZ C1 C7 N2 109.470 3.000 -BOZ C1 C7 N1 109.470 3.000 -BOZ H7 C7 N2 109.470 3.000 -BOZ H7 C7 N1 109.470 3.000 -BOZ N2 C7 N1 109.470 3.000 -BOZ C7 N2 HN22 120.000 3.000 -BOZ C7 N2 HN21 120.000 3.000 -BOZ HN22 N2 HN21 120.000 3.000 -BOZ C7 N1 HN12 120.000 3.000 -BOZ C7 N1 HN11 120.000 3.000 -BOZ HN12 N1 HN11 120.000 3.000 -BOZ C9 "C8'" "N4'" 126.000 3.000 -BOZ C9 "C8'" "N3'" 126.000 3.000 -BOZ "N4'" "C8'" "N3'" 108.000 3.000 -BOZ "C8'" "N4'" "HN4'" 126.000 3.000 -BOZ "C8'" "N4'" "C5'" 108.000 3.000 -BOZ "HN4'" "N4'" "C5'" 126.000 3.000 -BOZ "N4'" "C5'" "C6'" 132.000 3.000 -BOZ "N4'" "C5'" "C4'" 108.000 3.000 -BOZ "C6'" "C5'" "C4'" 120.000 3.000 -BOZ "C5'" "C6'" "H6'" 120.000 3.000 -BOZ "C5'" "C6'" "C1'" 120.000 3.000 -BOZ "H6'" "C6'" "C1'" 120.000 3.000 -BOZ "C6'" "C1'" "C7'" 120.000 3.000 -BOZ "C6'" "C1'" "C2'" 120.000 3.000 -BOZ "C7'" "C1'" "C2'" 120.000 3.000 -BOZ "C1'" "C7'" "H7'" 109.470 3.000 -BOZ "C1'" "C7'" "N2'" 109.470 3.000 -BOZ "C1'" "C7'" "N1'" 109.470 3.000 -BOZ "H7'" "C7'" "N2'" 109.470 3.000 -BOZ "H7'" "C7'" "N1'" 109.470 3.000 -BOZ "N2'" "C7'" "N1'" 109.470 3.000 -BOZ "C7'" "N2'" "H2'2" 120.000 3.000 -BOZ "C7'" "N2'" "H2'1" 120.000 3.000 -BOZ "H2'2" "N2'" "H2'1" 120.000 3.000 -BOZ "C7'" "N1'" "H1'2" 120.000 3.000 -BOZ "C7'" "N1'" "H1'1" 120.000 3.000 -BOZ "H1'2" "N1'" "H1'1" 120.000 3.000 -BOZ "C8'" "N3'" "C4'" 108.000 3.000 -BOZ "C8'" "N3'" ZN 108.000 3.000 -BOZ "C4'" "N3'" ZN 108.000 3.000 -BOZ "N3'" "C4'" "C3'" 132.000 3.000 -BOZ "N3'" "C4'" "C5'" 108.000 3.000 -BOZ "C3'" "C4'" "C5'" 120.000 3.000 -BOZ "C4'" "C3'" "H3'" 120.000 3.000 -BOZ "C4'" "C3'" "C2'" 120.000 3.000 -BOZ "H3'" "C3'" "C2'" 120.000 3.000 -BOZ "C3'" "C2'" "H2'" 120.000 3.000 -BOZ "C3'" "C2'" "C1'" 120.000 3.000 -BOZ "H2'" "C2'" "C1'" 120.000 3.000 -BOZ "N3'" ZN N3 109.500 3.000 -BOZ ZN N3 C4 108.000 3.000 -BOZ ZN N3 C8 108.000 3.000 -BOZ C4 N3 C8 108.000 3.000 -BOZ N3 C4 C3 132.000 3.000 -BOZ N3 C4 C5 108.000 3.000 -BOZ C3 C4 C5 120.000 3.000 -BOZ C4 C3 H3 120.000 3.000 -BOZ C4 C3 C2 120.000 3.000 -BOZ H3 C3 C2 120.000 3.000 -BOZ C3 C2 H2 120.000 3.000 -BOZ C3 C2 C1 120.000 3.000 -BOZ H2 C2 C1 120.000 3.000 +BOZ ZN "N3'" "C4'" 127.0510 5.0 +BOZ ZN "N3'" "C8'" 127.0510 5.0 +BOZ ZN N3 C4 127.0510 5.0 +BOZ ZN N3 C8 127.0510 5.0 +BOZ C2 C1 C6 119.358 1.50 +BOZ C2 C1 C7 120.602 3.00 +BOZ C6 C1 C7 120.041 3.00 +BOZ C1 C2 C3 122.170 1.50 +BOZ C1 C2 H2 119.135 1.50 +BOZ C3 C2 H2 118.696 1.50 +BOZ C2 C3 C4 117.932 1.50 +BOZ C2 C3 H3 121.132 1.50 +BOZ C4 C3 H3 120.936 1.50 +BOZ C3 C4 C5 120.348 1.50 +BOZ C3 C4 N3 130.223 1.50 +BOZ C5 C4 N3 109.429 1.50 +BOZ C4 C5 C6 121.444 1.50 +BOZ C4 C5 N4 105.551 1.50 +BOZ C6 C5 N4 133.005 1.50 +BOZ C1 C6 C5 118.748 1.50 +BOZ C1 C6 H6 120.415 1.50 +BOZ C5 C6 H6 120.837 1.50 +BOZ C1 C7 N1 112.385 3.00 +BOZ C1 C7 N2 112.385 3.00 +BOZ C1 C7 H7 108.413 1.50 +BOZ N1 C7 N2 114.720 3.00 +BOZ N1 C7 H7 109.059 1.56 +BOZ N2 C7 H7 109.059 1.56 +BOZ C7 N1 HN11 111.478 3.00 +BOZ C7 N1 HN12 111.478 3.00 +BOZ HN11 N1 HN12 107.839 3.00 +BOZ C7 N2 HN21 111.478 3.00 +BOZ C7 N2 HN22 111.478 3.00 +BOZ HN21 N2 HN22 107.839 3.00 +BOZ C4 N3 C8 105.898 1.50 +BOZ C5 N4 C8 107.415 1.50 +BOZ C5 N4 HN4 126.302 3.00 +BOZ C8 N4 HN4 126.284 1.50 +BOZ N3 C8 N4 111.708 1.50 +BOZ N3 C8 C9 124.538 3.00 +BOZ N4 C8 C9 123.754 3.00 +BOZ "C2'" "C1'" "C6'" 119.358 1.50 +BOZ "C2'" "C1'" "C7'" 120.602 3.00 +BOZ "C6'" "C1'" "C7'" 120.041 3.00 +BOZ "C1'" "C2'" "C3'" 122.170 1.50 +BOZ "C1'" "C2'" "H2'" 119.135 1.50 +BOZ "C3'" "C2'" "H2'" 118.696 1.50 +BOZ "C2'" "C3'" "C4'" 117.932 1.50 +BOZ "C2'" "C3'" "H3'" 121.132 1.50 +BOZ "C4'" "C3'" "H3'" 120.936 1.50 +BOZ "C3'" "C4'" "C5'" 120.348 1.50 +BOZ "C3'" "C4'" "N3'" 130.223 1.50 +BOZ "C5'" "C4'" "N3'" 109.429 1.50 +BOZ "C4'" "C5'" "C6'" 121.444 1.50 +BOZ "C4'" "C5'" "N4'" 105.551 1.50 +BOZ "C6'" "C5'" "N4'" 133.005 1.50 +BOZ "C1'" "C6'" "C5'" 118.748 1.50 +BOZ "C1'" "C6'" "H6'" 120.415 1.50 +BOZ "C5'" "C6'" "H6'" 120.837 1.50 +BOZ "C1'" "C7'" "N1'" 112.385 3.00 +BOZ "C1'" "C7'" "N2'" 112.385 3.00 +BOZ "C1'" "C7'" "H7'" 108.413 1.50 +BOZ "N1'" "C7'" "N2'" 114.720 3.00 +BOZ "N1'" "C7'" "H7'" 109.059 1.56 +BOZ "N2'" "C7'" "H7'" 109.059 1.56 +BOZ "C7'" "N1'" "H1'1" 111.478 3.00 +BOZ "C7'" "N1'" "H1'2" 111.478 3.00 +BOZ "H1'1" "N1'" "H1'2" 107.839 3.00 +BOZ "C7'" "N2'" "H2'1" 111.478 3.00 +BOZ "C7'" "N2'" "H2'2" 111.478 3.00 +BOZ "H2'1" "N2'" "H2'2" 107.839 3.00 +BOZ "C4'" "N3'" "C8'" 105.898 1.50 +BOZ "C5'" "N4'" "C8'" 107.415 1.50 +BOZ "C5'" "N4'" "HN4'" 126.302 3.00 +BOZ "C8'" "N4'" "HN4'" 126.284 1.50 +BOZ "N3'" "C8'" "N4'" 111.708 1.50 +BOZ "N3'" "C8'" C9 124.538 3.00 +BOZ "N4'" "C8'" C9 123.754 3.00 +BOZ C8 C9 "C8'" 120.478 3.00 +BOZ C8 C9 O9 119.761 1.50 +BOZ "C8'" C9 O9 119.761 1.50 +BOZ N3 ZN "N3'" 108.24 6.8 loop_ _chem_comp_tor.comp_id @@ -281,36 +332,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BOZ var_1 O9 C9 C8 N4 -5.127 20.000 1 -BOZ CONST_1 C9 C8 N4 C5 180.000 0.000 0 -BOZ CONST_2 C8 N4 C5 C6 180.000 0.000 0 -BOZ CONST_3 N4 C5 C6 C1 180.000 0.000 0 -BOZ CONST_4 C5 C6 C1 C7 180.000 0.000 0 -BOZ CONST_5 C6 C1 C2 C3 0.000 0.000 0 -BOZ var_2 C6 C1 C7 N1 -30.317 20.000 1 -BOZ var_3 C1 C7 N2 HN21 66.192 20.000 1 -BOZ var_4 C1 C7 N1 HN11 -60.002 20.000 1 -BOZ var_5 O9 C9 "C8'" "N3'" 5.184 20.000 1 -BOZ CONST_6 C9 "C8'" "N4'" "C5'" 180.000 0.000 0 -BOZ CONST_7 "C8'" "N4'" "C5'" "C6'" 180.000 0.000 0 -BOZ CONST_8 "N4'" "C5'" "C6'" "C1'" 180.000 0.000 0 -BOZ CONST_9 "C5'" "C6'" "C1'" "C7'" 180.000 0.000 0 -BOZ CONST_10 "C6'" "C1'" "C2'" "C3'" 0.000 0.000 0 -BOZ var_6 "C6'" "C1'" "C7'" "N1'" -149.957 20.000 1 -BOZ var_7 "C1'" "C7'" "N2'" "H2'1" 66.162 20.000 1 -BOZ var_8 "C1'" "C7'" "N1'" "H1'1" 60.017 20.000 1 -BOZ CONST_11 C9 "C8'" "N3'" ZN -0.006 0.000 0 -BOZ CONST_12 "C8'" "N3'" "C4'" "C3'" 180.000 0.000 0 -BOZ CONST_13 "N3'" "C4'" "C5'" "N4'" 0.000 0.000 0 -BOZ CONST_14 "N3'" "C4'" "C3'" "C2'" 180.000 0.000 0 -BOZ CONST_15 "C4'" "C3'" "C2'" "C1'" 0.000 0.000 0 -BOZ var_9 "C8'" "N3'" ZN N3 2.127 20.000 1 -BOZ var_10 "N3'" ZN N3 C4 173.140 20.000 1 -BOZ CONST_16 ZN N3 C8 C9 3.756 0.000 0 -BOZ CONST_17 ZN N3 C4 C3 180.000 0.000 0 -BOZ CONST_18 N3 C4 C5 N4 0.000 0.000 0 -BOZ CONST_19 N3 C4 C3 C2 180.000 0.000 0 -BOZ CONST_20 C4 C3 C2 C1 0.000 0.000 0 +BOZ const_0 C7 C1 C2 C3 180.000 0.0 1 +BOZ const_1 C7 C1 C6 C5 180.000 0.0 1 +BOZ sp2_sp3_1 C2 C1 C7 N1 -90.000 20.0 6 +BOZ const_2 C9 C8 N4 C5 180.000 0.0 1 +BOZ sp2_sp2_1 N3 C8 C9 O9 180.000 5.0 2 +BOZ const_3 "C7'" "C1'" "C2'" "C3'" 180.000 0.0 1 +BOZ const_4 "C7'" "C1'" "C6'" "C5'" 180.000 0.0 1 +BOZ sp2_sp3_2 "C2'" "C1'" "C7'" "N1'" -90.000 20.0 6 +BOZ const_5 "C1'" "C2'" "C3'" "C4'" 0.000 0.0 1 +BOZ const_6 "C2'" "C3'" "C4'" "C5'" 0.000 0.0 1 +BOZ const_7 "C3'" "C4'" "C5'" "C6'" 0.000 0.0 1 +BOZ const_8 "C3'" "C4'" "N3'" "C8'" 180.000 0.0 1 +BOZ const_9 "C4'" "C5'" "C6'" "C1'" 0.000 0.0 1 +BOZ const_10 "C4'" "C5'" "N4'" "C8'" 0.000 0.0 1 +BOZ sp3_sp3_1 "N2'" "C7'" "N1'" "H1'1" 60.000 10.0 3 +BOZ sp3_sp3_2 "N1'" "C7'" "N2'" "H2'1" 180.000 10.0 3 +BOZ const_11 C1 C2 C3 C4 0.000 0.0 1 +BOZ const_12 C9 "C8'" "N3'" "C4'" 180.000 0.0 1 +BOZ const_13 C9 "C8'" "N4'" "C5'" 180.000 0.0 1 +BOZ sp2_sp2_2 "N3'" "C8'" C9 O9 180.000 5.0 2 +BOZ const_14 C2 C3 C4 C5 0.000 0.0 1 +BOZ const_15 C3 C4 C5 C6 0.000 0.0 1 +BOZ const_16 C3 C4 N3 C8 180.000 0.0 1 +BOZ const_17 C4 C5 N4 C8 0.000 0.0 1 +BOZ const_18 C4 C5 C6 C1 0.000 0.0 1 +BOZ sp3_sp3_3 N2 C7 N1 HN11 60.000 10.0 3 +BOZ sp3_sp3_4 N1 C7 N2 HN21 180.000 10.0 3 +BOZ const_19 C9 C8 N3 C4 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -320,63 +369,104 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -BOZ chir_01 C7 C1 N1 N2 positiv -BOZ chir_02 "C7'" "C1'" "N1'" "N2'" negativ +BOZ chir_1 C7 N1 N2 C1 both +BOZ chir_2 "C7'" "N1'" "N2'" "C1'" both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -BOZ plan-1 C1 0.020 -BOZ plan-1 C2 0.020 -BOZ plan-1 C6 0.020 -BOZ plan-1 C7 0.020 -BOZ plan-1 C3 0.020 -BOZ plan-1 H2 0.020 -BOZ plan-1 C4 0.020 -BOZ plan-1 H3 0.020 -BOZ plan-1 C5 0.020 -BOZ plan-1 N3 0.020 -BOZ plan-1 N4 0.020 -BOZ plan-1 C8 0.020 -BOZ plan-1 H6 0.020 -BOZ plan-1 ZN 0.020 -BOZ plan-1 HN4 0.020 -BOZ plan-1 C9 0.020 -BOZ plan-2 N1 0.020 -BOZ plan-2 C7 0.020 -BOZ plan-2 HN11 0.020 -BOZ plan-2 HN12 0.020 -BOZ plan-3 N2 0.020 -BOZ plan-3 C7 0.020 -BOZ plan-3 HN21 0.020 -BOZ plan-3 HN22 0.020 -BOZ plan-4 "C1'" 0.020 -BOZ plan-4 "C2'" 0.020 -BOZ plan-4 "C6'" 0.020 -BOZ plan-4 "C7'" 0.020 -BOZ plan-4 "C3'" 0.020 -BOZ plan-4 "H2'" 0.020 -BOZ plan-4 "C4'" 0.020 -BOZ plan-4 "H3'" 0.020 -BOZ plan-4 "C5'" 0.020 -BOZ plan-4 "N3'" 0.020 -BOZ plan-4 "N4'" 0.020 -BOZ plan-4 "C8'" 0.020 -BOZ plan-4 "H6'" 0.020 -BOZ plan-4 ZN 0.020 +BOZ plan-6 ZN 0.060 +BOZ plan-6 "N3'" 0.060 +BOZ plan-6 "C4'" 0.060 +BOZ plan-6 "C8'" 0.060 +BOZ plan-7 ZN 0.060 +BOZ plan-7 N3 0.060 +BOZ plan-7 C4 0.060 +BOZ plan-7 C8 0.060 +BOZ plan-1 C1 0.020 +BOZ plan-1 C2 0.020 +BOZ plan-1 C3 0.020 +BOZ plan-1 C4 0.020 +BOZ plan-1 C5 0.020 +BOZ plan-1 C6 0.020 +BOZ plan-1 C7 0.020 +BOZ plan-1 H2 0.020 +BOZ plan-1 H3 0.020 +BOZ plan-1 H6 0.020 +BOZ plan-1 N3 0.020 +BOZ plan-1 N4 0.020 +BOZ plan-2 C3 0.020 +BOZ plan-2 C4 0.020 +BOZ plan-2 C5 0.020 +BOZ plan-2 C6 0.020 +BOZ plan-2 C8 0.020 +BOZ plan-2 C9 0.020 +BOZ plan-2 HN4 0.020 +BOZ plan-2 N3 0.020 +BOZ plan-2 N4 0.020 +BOZ plan-3 "C1'" 0.020 +BOZ plan-3 "C2'" 0.020 +BOZ plan-3 "C3'" 0.020 +BOZ plan-3 "C4'" 0.020 +BOZ plan-3 "C5'" 0.020 +BOZ plan-3 "C6'" 0.020 +BOZ plan-3 "C7'" 0.020 +BOZ plan-3 "H2'" 0.020 +BOZ plan-3 "H3'" 0.020 +BOZ plan-3 "H6'" 0.020 +BOZ plan-3 "N3'" 0.020 +BOZ plan-3 "N4'" 0.020 +BOZ plan-4 "C3'" 0.020 +BOZ plan-4 "C4'" 0.020 +BOZ plan-4 "C5'" 0.020 +BOZ plan-4 "C6'" 0.020 +BOZ plan-4 "C8'" 0.020 +BOZ plan-4 C9 0.020 BOZ plan-4 "HN4'" 0.020 -BOZ plan-4 C9 0.020 -BOZ plan-5 "N1'" 0.020 -BOZ plan-5 "C7'" 0.020 -BOZ plan-5 "H1'1" 0.020 -BOZ plan-5 "H1'2" 0.020 -BOZ plan-6 "N2'" 0.020 -BOZ plan-6 "C7'" 0.020 -BOZ plan-6 "H2'1" 0.020 -BOZ plan-6 "H2'2" 0.020 -BOZ plan-7 C9 0.020 -BOZ plan-7 C8 0.020 -BOZ plan-7 "C8'" 0.020 -BOZ plan-7 O9 0.020 +BOZ plan-4 "N3'" 0.020 +BOZ plan-4 "N4'" 0.020 +BOZ plan-5 C8 0.020 +BOZ plan-5 "C8'" 0.020 +BOZ plan-5 C9 0.020 +BOZ plan-5 O9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +BOZ ring-1 C1 YES +BOZ ring-1 C2 YES +BOZ ring-1 C3 YES +BOZ ring-1 C4 YES +BOZ ring-1 C5 YES +BOZ ring-1 C6 YES +BOZ ring-2 C4 YES +BOZ ring-2 C5 YES +BOZ ring-2 N3 YES +BOZ ring-2 N4 YES +BOZ ring-2 C8 YES +BOZ ring-3 C1' YES +BOZ ring-3 C2' YES +BOZ ring-3 C3' YES +BOZ ring-3 C4' YES +BOZ ring-3 C5' YES +BOZ ring-3 C6' YES +BOZ ring-4 C4' YES +BOZ ring-4 C5' YES +BOZ ring-4 N3' YES +BOZ ring-4 N4' YES +BOZ ring-4 C8' YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BOZ acedrg 311 'dictionary generator' +BOZ 'acedrg_database' 12 'data source' +BOZ rdkit 2019.09.1 'Chemoinformatics tool' +BOZ servalcat 0.4.93 'optimization tool' +BOZ metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/BPT.cif b/b/BPT.cif index 43eb50065..c6203a155 100644 --- a/b/BPT.cif +++ b/b/BPT.cif @@ -7,56 +7,57 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BPT BPT 'BIS(TRANS-PLATINUM ETHYLENEDIAMINE D' NON-POLYMER 38 14 . +BPT BPT "BIS(TRANS-PLATINUM ETHYLENEDIAMINE DIAMINE CHLORO)COMPLEX" NON-POLYMER 36 12 . data_comp_BPT loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BPT CL2 CL CL 0.000 0.000 0.000 0.000 -BPT PT2 PT PT 0.000 -0.697 -1.232 -1.394 -BPT N5 N NT3 0.000 0.253 -2.744 -0.491 -BPT HN53 H H 0.000 0.277 -3.619 -1.060 -BPT HN52 H H 0.000 1.245 -2.505 -0.292 -BPT HN51 H H 0.000 -0.237 -2.918 0.408 -BPT N6 N NT3 0.000 -1.656 0.286 -2.302 -BPT HN63 H H 0.000 -1.186 1.189 -2.082 -BPT HN62 H H 0.000 -1.622 0.158 -3.333 -BPT HN61 H H 0.000 -2.642 0.309 -1.958 -BPT N2 N NT2 0.000 -1.392 -2.492 -2.780 -BPT HN21 H H 0.000 -1.694 -1.950 -3.606 -BPT HN22 H H 0.000 -2.200 -3.005 -2.392 -BPT C4 C CH2 0.000 -0.356 -3.437 -3.169 -BPT HC41 H H 0.000 -0.215 -4.206 -2.407 -BPT HC42 H H 0.000 0.593 -2.930 -3.353 -BPT C3 C CH2 0.000 -0.867 -4.107 -4.510 -BPT HC31 H H 0.000 -0.895 -3.287 -5.231 -BPT HC32 H H 0.000 -1.887 -4.426 -4.284 -BPT C2 C CH2 0.000 -0.040 -5.343 -5.131 -BPT HC21 H H 0.000 -0.726 -5.818 -5.835 -BPT HC22 H H 0.000 0.139 -6.016 -4.289 -BPT C1 C CH2 0.000 1.328 -5.028 -5.856 -BPT HC11 H H 0.000 2.083 -4.684 -5.145 -BPT HC12 H H 0.000 1.197 -4.277 -6.638 -BPT N1 N NT2 0.000 1.760 -6.284 -6.455 -BPT HN11 H H 0.000 1.179 -6.474 -7.287 -BPT HN12 H H 0.000 1.632 -7.043 -5.766 -BPT PT1 PT PT 0.000 3.681 -6.183 -6.990 -BPT CL1 CL CL 0.000 5.598 -6.070 -7.501 -BPT N4 N NT3 0.000 3.148 -6.399 -8.919 -BPT HN43 H H 0.000 3.938 -6.801 -9.467 -BPT HN42 H H 0.000 2.346 -7.057 -8.992 -BPT HN41 H H 0.000 2.898 -5.459 -9.304 -BPT N3 N NT3 0.000 4.209 -5.963 -5.073 -BPT HN33 H H 0.000 3.429 -6.150 -4.404 -BPT HN32 H H 0.000 4.975 -6.613 -4.812 -BPT HN31 H H 0.000 4.545 -4.986 -4.960 +BPT PT1 PT1 PT PT 1.00 -9.044 -5.561 -13.811 +BPT PT2 PT2 PT PT 1.00 -10.556 2.641 -14.621 +BPT CL1 CL1 CL CL -1 -7.807 -6.750 -15.343 +BPT N1 N1 N N32 1 -10.105 -4.510 -12.566 +BPT C1 C1 C CH2 0 -10.553 -3.270 -13.229 +BPT C2 C2 C CH2 0 -11.165 -2.218 -12.317 +BPT C3 C3 C CH2 0 -11.866 -1.038 -12.983 +BPT C4 C4 C CH2 0 -11.006 0.141 -13.412 +BPT N2 N2 N N32 1 -11.741 1.379 -13.733 +BPT N3 N3 N N33 1 -7.414 -4.658 -13.042 +BPT N4 N4 N N33 1 -10.713 -6.629 -14.164 +BPT N5 N5 N N33 1 -11.173 1.842 -16.366 +BPT N6 N6 N N33 1 -10.363 3.550 -12.836 +BPT CL2 CL2 CL CL -1 -9.093 4.081 -15.657 +BPT HN11 HN11 H H 0 -9.592 -4.327 -11.871 +BPT HN12 HN12 H H 0 -10.802 -4.969 -12.282 +BPT HC11 HC11 H H 0 -11.207 -3.526 -13.918 +BPT HC12 HC12 H H 0 -9.780 -2.877 -13.692 +BPT HC21 HC21 H H 0 -10.456 -1.872 -11.731 +BPT HC22 HC22 H H 0 -11.813 -2.666 -11.731 +BPT HC31 HC31 H H 0 -12.550 -0.702 -12.363 +BPT HC32 HC32 H H 0 -12.350 -1.365 -13.773 +BPT HC41 HC41 H H 0 -10.484 -0.118 -14.204 +BPT HC42 HC42 H H 0 -10.364 0.359 -12.698 +BPT HN21 HN21 H H 0 -12.406 1.213 -14.288 +BPT HN22 HN22 H H 0 -12.077 1.729 -12.997 +BPT HN31 HN31 H H 0 -7.530 -3.773 -12.947 +BPT HN32 HN32 H H 0 -6.706 -4.786 -13.578 +BPT HN33 HN33 H H 0 -7.215 -4.999 -12.236 +BPT HN41 HN41 H H 0 -11.417 -6.091 -14.307 +BPT HN42 HN42 H H 0 -10.907 -7.161 -13.466 +BPT HN43 HN43 H H 0 -10.609 -7.150 -14.888 +BPT HN51 HN51 H H 0 -12.047 1.996 -16.503 +BPT HN52 HN52 H H 0 -11.041 0.954 -16.390 +BPT HN53 HN53 H H 0 -10.720 2.204 -17.052 +BPT HN61 HN61 H H 0 -11.146 3.894 -12.563 +BPT HN62 HN62 H H 0 -9.768 4.221 -12.883 +BPT HN63 HN63 H H 0 -10.080 2.972 -12.210 loop_ _chem_comp_tree.comp_id @@ -64,91 +65,133 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -BPT CL2 n/a PT2 START -BPT PT2 CL2 N2 . -BPT N5 PT2 HN51 . -BPT HN53 N5 . . -BPT HN52 N5 . . -BPT HN51 N5 . . -BPT N6 PT2 HN61 . -BPT HN63 N6 . . -BPT HN62 N6 . . -BPT HN61 N6 . . -BPT N2 PT2 C4 . -BPT HN21 N2 . . -BPT HN22 N2 . . -BPT C4 N2 C3 . -BPT HC41 C4 . . -BPT HC42 C4 . . -BPT C3 C4 C2 . -BPT HC31 C3 . . -BPT HC32 C3 . . -BPT C2 C3 C1 . -BPT HC21 C2 . . -BPT HC22 C2 . . -BPT C1 C2 N1 . -BPT HC11 C1 . . -BPT HC12 C1 . . -BPT N1 C1 PT1 . -BPT HN11 N1 . . -BPT HN12 N1 . . -BPT PT1 N1 N3 . -BPT CL1 PT1 . . -BPT N4 PT1 HN41 . -BPT HN43 N4 . . -BPT HN42 N4 . . -BPT HN41 N4 . . -BPT N3 PT1 HN31 . -BPT HN33 N3 . . -BPT HN32 N3 . . -BPT HN31 N3 . END +BPT CL2 n/a PT2 START +BPT PT2 CL2 N2 . +BPT N5 PT2 HN51 . +BPT HN53 N5 . . +BPT HN52 N5 . . +BPT HN51 N5 . . +BPT N6 PT2 HN61 . +BPT HN63 N6 . . +BPT HN62 N6 . . +BPT HN61 N6 . . +BPT N2 PT2 C4 . +BPT HN21 N2 . . +BPT HN22 N2 . . +BPT C4 N2 C3 . +BPT HC41 C4 . . +BPT HC42 C4 . . +BPT C3 C4 C2 . +BPT HC31 C3 . . +BPT HC32 C3 . . +BPT C2 C3 C1 . +BPT HC21 C2 . . +BPT HC22 C2 . . +BPT C1 C2 N1 . +BPT HC11 C1 . . +BPT HC12 C1 . . +BPT N1 C1 PT1 . +BPT HN11 N1 . . +BPT HN12 N1 . . +BPT PT1 N1 N3 . +BPT CL1 PT1 . . +BPT N4 PT1 HN41 . +BPT HN43 N4 . . +BPT HN42 N4 . . +BPT HN41 N4 . . +BPT N3 PT1 HN31 . +BPT HN33 N3 . . +BPT HN32 N3 . . +BPT HN31 N3 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +BPT CL1 Cl +BPT N1 N(CCHH)(H)2 +BPT C1 C(CCHH)(NHH)(H)2 +BPT C2 C(CCHH)(CHHN)(H)2 +BPT C3 C(CCHH)(CHHN)(H)2 +BPT C4 C(CCHH)(NHH)(H)2 +BPT N2 N(CCHH)(H)2 +BPT N3 N(H)3 +BPT N4 N(H)3 +BPT N5 N(H)3 +BPT N6 N(H)3 +BPT CL2 Cl +BPT HN11 H(NCH) +BPT HN12 H(NCH) +BPT HC11 H(CCHN) +BPT HC12 H(CCHN) +BPT HC21 H(CCCH) +BPT HC22 H(CCCH) +BPT HC31 H(CCCH) +BPT HC32 H(CCCH) +BPT HC41 H(CCHN) +BPT HC42 H(CCHN) +BPT HN21 H(NCH) +BPT HN22 H(NCH) +BPT HN31 H(NHH) +BPT HN32 H(NHH) +BPT HN33 H(NHH) +BPT HN41 H(NHH) +BPT HN42 H(NHH) +BPT HN43 H(NHH) +BPT HN51 H(NHH) +BPT HN52 H(NHH) +BPT HN53 H(NHH) +BPT HN61 H(NHH) +BPT HN62 H(NHH) +BPT HN63 H(NHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BPT CL1 PT1 single 2.425 0.020 2.425 0.020 -BPT PT1 N1 single 2.035 0.020 2.035 0.020 -BPT N3 PT1 single 2.035 0.020 2.035 0.020 -BPT N4 PT1 single 2.035 0.020 2.035 0.020 -BPT N1 C1 single 1.472 0.020 1.472 0.020 -BPT HN11 N1 single 1.036 0.016 0.914 0.007 -BPT HN12 N1 single 1.036 0.016 0.914 0.007 -BPT C1 C2 single 1.524 0.020 1.524 0.020 -BPT HC11 C1 single 1.089 0.010 0.989 0.005 -BPT HC12 C1 single 1.089 0.010 0.989 0.005 -BPT C2 C3 single 1.524 0.020 1.524 0.020 -BPT HC21 C2 single 1.089 0.010 0.989 0.005 -BPT HC22 C2 single 1.089 0.010 0.989 0.005 -BPT C3 C4 single 1.524 0.020 1.524 0.020 -BPT HC31 C3 single 1.089 0.010 0.989 0.005 -BPT HC32 C3 single 1.089 0.010 0.989 0.005 -BPT C4 N2 single 1.472 0.020 1.472 0.020 -BPT HC41 C4 single 1.089 0.010 0.989 0.005 -BPT HC42 C4 single 1.089 0.010 0.989 0.005 -BPT N2 PT2 single 2.035 0.020 2.035 0.020 -BPT HN21 N2 single 1.036 0.016 0.914 0.007 -BPT HN22 N2 single 1.036 0.016 0.914 0.007 -BPT N5 PT2 single 2.035 0.020 2.035 0.020 -BPT N6 PT2 single 2.035 0.020 2.035 0.020 -BPT PT2 CL2 single 2.425 0.020 2.425 0.020 -BPT HN31 N3 single 1.036 0.016 0.914 0.007 -BPT HN32 N3 single 1.036 0.016 0.914 0.007 -BPT HN33 N3 single 1.036 0.016 0.914 0.007 -BPT HN41 N4 single 1.036 0.016 0.914 0.007 -BPT HN42 N4 single 1.036 0.016 0.914 0.007 -BPT HN43 N4 single 1.036 0.016 0.914 0.007 -BPT HN51 N5 single 1.036 0.016 0.914 0.007 -BPT HN52 N5 single 1.036 0.016 0.914 0.007 -BPT HN53 N5 single 1.036 0.016 0.914 0.007 -BPT HN61 N6 single 1.036 0.016 0.914 0.007 -BPT HN62 N6 single 1.036 0.016 0.914 0.007 -BPT HN63 N6 single 1.036 0.016 0.914 0.007 +BPT PT1 CL1 SINGLE n 2.3 0.02 2.3 0.02 +BPT PT1 N1 SINGLE n 1.94 0.02 1.94 0.02 +BPT PT1 N3 SINGLE n 2.01 0.03 2.01 0.03 +BPT PT1 N4 SINGLE n 2.01 0.03 2.01 0.03 +BPT N2 PT2 SINGLE n 1.94 0.02 1.94 0.02 +BPT PT2 N5 SINGLE n 2.01 0.03 2.01 0.03 +BPT PT2 N6 SINGLE n 2.01 0.03 2.01 0.03 +BPT PT2 CL2 SINGLE n 2.3 0.02 2.3 0.02 +BPT N1 C1 SINGLE n 1.467 0.0200 1.467 0.0200 +BPT C1 C2 SINGLE n 1.513 0.0142 1.513 0.0142 +BPT C2 C3 SINGLE n 1.521 0.0100 1.521 0.0100 +BPT C3 C4 SINGLE n 1.513 0.0142 1.513 0.0142 +BPT C4 N2 SINGLE n 1.467 0.0200 1.467 0.0200 +BPT N1 HN11 SINGLE n 1.018 0.0520 0.881 0.0200 +BPT N1 HN12 SINGLE n 1.018 0.0520 0.881 0.0200 +BPT C1 HC11 SINGLE n 1.092 0.0100 0.983 0.0200 +BPT C1 HC12 SINGLE n 1.092 0.0100 0.983 0.0200 +BPT C2 HC21 SINGLE n 1.092 0.0100 0.982 0.0163 +BPT C2 HC22 SINGLE n 1.092 0.0100 0.982 0.0163 +BPT C3 HC31 SINGLE n 1.092 0.0100 0.982 0.0163 +BPT C3 HC32 SINGLE n 1.092 0.0100 0.982 0.0163 +BPT C4 HC41 SINGLE n 1.092 0.0100 0.983 0.0200 +BPT C4 HC42 SINGLE n 1.092 0.0100 0.983 0.0200 +BPT N2 HN21 SINGLE n 1.018 0.0520 0.881 0.0200 +BPT N2 HN22 SINGLE n 1.018 0.0520 0.881 0.0200 +BPT N3 HN31 SINGLE n 1.018 0.0520 0.898 0.0200 +BPT N3 HN32 SINGLE n 1.018 0.0520 0.898 0.0200 +BPT N3 HN33 SINGLE n 1.018 0.0520 0.898 0.0200 +BPT N4 HN41 SINGLE n 1.018 0.0520 0.898 0.0200 +BPT N4 HN42 SINGLE n 1.018 0.0520 0.898 0.0200 +BPT N4 HN43 SINGLE n 1.018 0.0520 0.898 0.0200 +BPT N5 HN51 SINGLE n 1.018 0.0520 0.898 0.0200 +BPT N5 HN52 SINGLE n 1.018 0.0520 0.898 0.0200 +BPT N5 HN53 SINGLE n 1.018 0.0520 0.898 0.0200 +BPT N6 HN61 SINGLE n 1.018 0.0520 0.898 0.0200 +BPT N6 HN62 SINGLE n 1.018 0.0520 0.898 0.0200 +BPT N6 HN63 SINGLE n 1.018 0.0520 0.898 0.0200 loop_ _chem_comp_angle.comp_id @@ -157,78 +200,78 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BPT CL2 PT2 N5 90.000 3.000 -BPT CL2 PT2 N6 90.000 3.000 -BPT CL2 PT2 N2 180.000 3.000 -BPT N5 PT2 N6 180.000 3.000 -BPT N5 PT2 N2 90.000 3.000 -BPT N6 PT2 N2 90.000 3.000 -BPT PT2 N5 HN53 109.500 3.000 -BPT PT2 N5 HN52 109.500 3.000 -BPT PT2 N5 HN51 109.500 3.000 -BPT HN53 N5 HN52 109.470 3.000 -BPT HN53 N5 HN51 109.470 3.000 -BPT HN52 N5 HN51 109.470 3.000 -BPT PT2 N6 HN63 109.500 3.000 -BPT PT2 N6 HN62 109.500 3.000 -BPT PT2 N6 HN61 109.500 3.000 -BPT HN63 N6 HN62 109.470 3.000 -BPT HN63 N6 HN61 109.470 3.000 -BPT HN62 N6 HN61 109.470 3.000 -BPT PT2 N2 HN21 109.500 3.000 -BPT PT2 N2 HN22 109.500 3.000 -BPT PT2 N2 C4 109.500 3.000 -BPT HN21 N2 HN22 109.500 3.000 -BPT HN21 N2 C4 109.500 3.000 -BPT HN22 N2 C4 109.500 3.000 -BPT N2 C4 HC41 109.500 3.000 -BPT N2 C4 HC42 109.500 3.000 -BPT N2 C4 C3 109.500 3.000 -BPT HC41 C4 HC42 107.900 3.000 -BPT HC41 C4 C3 109.470 3.000 -BPT HC42 C4 C3 109.470 3.000 -BPT C4 C3 HC31 109.470 3.000 -BPT C4 C3 HC32 109.470 3.000 -BPT C4 C3 C2 111.000 3.000 -BPT HC31 C3 HC32 107.900 3.000 -BPT HC31 C3 C2 109.470 3.000 -BPT HC32 C3 C2 109.470 3.000 -BPT C3 C2 HC21 109.470 3.000 -BPT C3 C2 HC22 109.470 3.000 -BPT C3 C2 C1 111.000 3.000 -BPT HC21 C2 HC22 107.900 3.000 -BPT HC21 C2 C1 109.470 3.000 -BPT HC22 C2 C1 109.470 3.000 -BPT C2 C1 HC11 109.470 3.000 -BPT C2 C1 HC12 109.470 3.000 -BPT C2 C1 N1 109.500 3.000 -BPT HC11 C1 HC12 107.900 3.000 -BPT HC11 C1 N1 109.500 3.000 -BPT HC12 C1 N1 109.500 3.000 -BPT C1 N1 HN11 109.500 3.000 -BPT C1 N1 HN12 109.500 3.000 -BPT C1 N1 PT1 109.500 3.000 -BPT HN11 N1 HN12 109.500 3.000 -BPT HN11 N1 PT1 109.500 3.000 -BPT HN12 N1 PT1 109.500 3.000 -BPT N1 PT1 CL1 180.000 3.000 -BPT N1 PT1 N4 90.000 3.000 -BPT N1 PT1 N3 90.000 3.000 -BPT CL1 PT1 N4 90.000 3.000 -BPT CL1 PT1 N3 90.000 3.000 -BPT N4 PT1 N3 180.000 3.000 -BPT PT1 N4 HN43 109.500 3.000 -BPT PT1 N4 HN42 109.500 3.000 -BPT PT1 N4 HN41 109.500 3.000 -BPT HN43 N4 HN42 109.470 3.000 -BPT HN43 N4 HN41 109.470 3.000 -BPT HN42 N4 HN41 109.470 3.000 -BPT PT1 N3 HN33 109.500 3.000 -BPT PT1 N3 HN32 109.500 3.000 -BPT PT1 N3 HN31 109.500 3.000 -BPT HN33 N3 HN32 109.470 3.000 -BPT HN33 N3 HN31 109.470 3.000 -BPT HN32 N3 HN31 109.470 3.000 +BPT PT1 N1 C1 109.47 5.0 +BPT PT1 N1 HN11 109.47 5.0 +BPT PT1 N1 HN12 109.47 5.0 +BPT PT1 N3 HN31 109.47 5.0 +BPT PT1 N3 HN32 109.47 5.0 +BPT PT1 N3 HN33 109.47 5.0 +BPT PT1 N4 HN41 109.47 5.0 +BPT PT1 N4 HN42 109.47 5.0 +BPT PT1 N4 HN43 109.47 5.0 +BPT PT2 N2 C4 109.47 5.0 +BPT PT2 N2 HN21 109.47 5.0 +BPT PT2 N2 HN22 109.47 5.0 +BPT PT2 N5 HN51 109.47 5.0 +BPT PT2 N5 HN52 109.47 5.0 +BPT PT2 N5 HN53 109.47 5.0 +BPT PT2 N6 HN61 109.47 5.0 +BPT PT2 N6 HN62 109.47 5.0 +BPT PT2 N6 HN63 109.47 5.0 +BPT C1 N1 HN11 109.340 3.00 +BPT C1 N1 HN12 109.340 3.00 +BPT HN11 N1 HN12 108.079 3.00 +BPT N1 C1 C2 114.066 3.00 +BPT N1 C1 HC11 108.448 3.00 +BPT N1 C1 HC12 108.448 3.00 +BPT C2 C1 HC11 109.277 3.00 +BPT C2 C1 HC12 109.277 3.00 +BPT HC11 C1 HC12 107.705 3.00 +BPT C1 C2 C3 114.281 3.00 +BPT C1 C2 HC21 108.846 1.54 +BPT C1 C2 HC22 108.846 1.54 +BPT C3 C2 HC21 108.910 1.50 +BPT C3 C2 HC22 108.910 1.50 +BPT HC21 C2 HC22 107.958 2.23 +BPT C2 C3 C4 114.281 3.00 +BPT C2 C3 HC31 108.910 1.50 +BPT C2 C3 HC32 108.910 1.50 +BPT C4 C3 HC31 108.846 1.54 +BPT C4 C3 HC32 108.846 1.54 +BPT HC31 C3 HC32 107.958 2.23 +BPT C3 C4 N2 114.066 3.00 +BPT C3 C4 HC41 109.277 3.00 +BPT C3 C4 HC42 109.277 3.00 +BPT N2 C4 HC41 108.448 3.00 +BPT N2 C4 HC42 108.448 3.00 +BPT HC41 C4 HC42 107.705 3.00 +BPT C4 N2 HN21 109.340 3.00 +BPT C4 N2 HN22 109.340 3.00 +BPT HN21 N2 HN22 108.079 3.00 +BPT HN31 N3 HN32 107.512 3.00 +BPT HN31 N3 HN33 107.512 3.00 +BPT HN32 N3 HN33 107.512 3.00 +BPT HN41 N4 HN42 107.512 3.00 +BPT HN41 N4 HN43 107.512 3.00 +BPT HN42 N4 HN43 107.512 3.00 +BPT HN51 N5 HN52 107.512 3.00 +BPT HN51 N5 HN53 107.512 3.00 +BPT HN52 N5 HN53 107.512 3.00 +BPT HN61 N6 HN62 107.512 3.00 +BPT HN61 N6 HN63 107.512 3.00 +BPT HN62 N6 HN63 107.512 3.00 +BPT CL1 PT1 N1 177.99 1.72 +BPT CL1 PT1 N3 95.46 4.22 +BPT CL1 PT1 N4 95.46 4.22 +BPT N1 PT1 N3 84.55 4.67 +BPT N1 PT1 N4 84.55 4.67 +BPT N3 PT1 N4 168.63 7.91 +BPT N2 PT2 N5 84.55 4.67 +BPT N2 PT2 N6 84.55 4.67 +BPT N2 PT2 CL2 177.99 1.72 +BPT N5 PT2 N6 168.63 7.91 +BPT N5 PT2 CL2 95.46 4.22 +BPT N6 PT2 CL2 95.46 4.22 loop_ _chem_comp_tor.comp_id @@ -240,25 +283,19 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BPT var_1 HN53 N5 PT2 CL2 0.000 20.000 1 -BPT var_2 HN63 N6 PT2 CL2 0.000 20.000 1 -BPT var_3 HN21 N2 PT2 N5 0.000 20.000 1 -BPT var_4 PT2 N2 C4 C3 -165.087 20.000 1 -BPT var_5 N2 C4 C3 C2 -172.645 20.000 3 -BPT var_6 C4 C3 C2 C1 -74.841 20.000 3 -BPT var_7 C3 C2 C1 N1 -173.014 20.000 3 -BPT var_8 C2 C1 N1 PT1 -165.016 20.000 1 -BPT var_9 C1 N1 PT1 N4 0.000 20.000 1 -BPT var_10 HN43 N4 PT1 N1 0.000 20.000 1 -BPT var_11 HN33 N3 PT1 N1 0.000 20.000 1 +BPT sp3_sp3_1 C2 C1 N1 HN11 180.000 10.0 3 +BPT sp3_sp3_2 N1 C1 C2 C3 180.000 10.0 3 +BPT sp3_sp3_3 C1 C2 C3 C4 180.000 10.0 3 +BPT sp3_sp3_4 C2 C3 C4 N2 180.000 10.0 3 +BPT sp3_sp3_5 C3 C4 N2 HN21 180.000 10.0 3 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -BPT chir_01 PT1 N1 CL1 N4 cross2 -BPT chir_02 PT2 CL2 N2 N5 cross2 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BPT acedrg 311 'dictionary generator' +BPT 'acedrg_database' 12 'data source' +BPT rdkit 2019.09.1 'Chemoinformatics tool' +BPT servalcat 0.4.93 'optimization tool' +BPT metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/BTF.cif b/b/BTF.cif index affe35876..63ce89c28 100644 --- a/b/BTF.cif +++ b/b/BTF.cif @@ -7,84 +7,85 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BTF BTF '. ' NON-POLYMER 66 39 . +BTF BTF . NON-POLYMER 65 38 . data_comp_BTF loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BTF O2 O O 0.000 0.000 0.000 0.000 -BTF C25 C C 0.000 -0.939 -0.461 -0.677 -BTF N9 N NH1 0.000 -2.054 0.222 -1.060 -BTF H41 H H 0.000 -2.217 1.188 -0.815 -BTF C23 C CH1 0.000 -3.020 -0.587 -1.880 -BTF H37 H H 0.000 -3.062 -0.162 -2.892 -BTF N8 N NH1 0.000 -1.072 -1.695 -1.174 -BTF H40 H H 0.000 -0.380 -2.418 -1.035 -BTF C24 C CH1 0.000 -2.318 -1.916 -1.946 -BTF H38 H H 0.000 -2.079 -2.168 -2.989 -BTF C22 C CH2 0.000 -3.291 -2.912 -1.381 -BTF H35 H H 0.000 -2.774 -3.756 -0.921 -BTF H36 H H 0.000 -3.975 -3.280 -2.149 -BTF S1 S S2 0.000 -4.236 -2.005 -0.106 -BTF C21 C CH1 0.000 -4.466 -0.640 -1.303 -BTF H34 H H 0.000 -5.154 -0.970 -2.094 -BTF C20 C CH2 0.000 -4.876 0.809 -0.840 -BTF H32 H H 0.000 -4.154 1.549 -1.191 -BTF H33 H H 0.000 -4.953 0.863 0.248 -BTF C19 C CH2 0.000 -6.366 1.118 -1.520 -BTF H30 H H 0.000 -6.097 1.186 -2.576 -BTF H31 H H 0.000 -6.563 2.119 -1.130 -BTF C16 C CH2 0.000 -7.879 0.073 -1.333 -BTF H26 H H 0.000 -7.787 -0.775 -0.652 -BTF H27 H H 0.000 -8.343 -0.257 -2.265 -BTF C17 C CH2 0.000 -8.729 1.138 -0.698 -BTF H28 H H 0.000 -8.353 2.125 -0.977 -BTF H29 H H 0.000 -8.700 1.033 0.388 -BTF C18 C C 0.000 -10.170 0.982 -1.190 -BTF O1 O O 0.000 -11.190 1.127 -0.372 -BTF N7 N NH1 0.000 -10.401 0.503 -2.415 -BTF H39 H H 0.000 -9.983 0.937 -3.226 -BTF C15 C CH2 0.000 -11.225 -0.600 -2.549 -BTF H24 H H 0.000 -11.336 -1.085 -1.577 -BTF H25 H H 0.000 -10.774 -1.301 -3.255 -BTF C7 C CR6 0.000 -12.612 -0.163 -3.070 -BTF C8 C CR16 0.000 -13.516 0.548 -2.131 -BTF H6 H H 0.000 -13.201 0.737 -1.112 -BTF C9 C CR6 0.000 -14.852 0.999 -2.592 -BTF C4 C CR6 0.000 -15.850 1.723 -1.703 -BTF C5 C CR16 0.000 -15.584 2.061 -0.267 -BTF H4 H H 0.000 -14.638 1.795 0.188 -BTF C1 C CR6 0.000 -16.593 2.741 0.506 -BTF C26 C CH3 0.000 -16.492 3.031 2.015 -BTF H271 H H 0.000 -17.153 3.820 2.276 -BTF H261 H H 0.000 -16.753 2.163 2.568 -BTF H251 H H 0.000 -15.499 3.314 2.263 -BTF N2 N NR6 0.000 -15.263 0.729 -3.982 -BTF C10 C CR16 0.000 -14.377 0.015 -4.941 -BTF H7 H H 0.000 -14.706 -0.170 -5.957 -BTF C6 C CR16 0.000 -13.051 -0.435 -4.495 -BTF H5 H H 0.000 -12.393 -0.958 -5.179 -BTF FE1 FE FE 0.000 -17.236 1.496 -4.343 -BTF C11 C CSP 0.000 -17.472 0.897 -6.328 -BTF N3 N NS 0.000 -17.786 0.480 -7.569 -BTF C12 C CSP 0.000 -19.156 2.161 -4.825 -BTF N4 N NS 0.000 -20.440 2.682 -4.974 -BTF C13 C CSP 0.000 -16.553 3.244 -5.241 -BTF N5 N NS 0.000 -16.215 4.365 -5.946 -BTF C14 C CSP 0.000 -17.865 -0.399 -3.659 -BTF N6 N NS 0.000 -18.153 -1.669 -3.205 -BTF N1 N NR6 0.000 -17.142 2.097 -2.323 -BTF C3 C CR16 0.000 -18.164 2.773 -1.583 -BTF H3 H H 0.000 -19.104 3.036 -2.053 -BTF C2 C CR16 0.000 -17.901 3.117 -0.109 -BTF H2 H H 0.000 -18.655 3.627 0.477 +BTF FE1 FE1 FE FE 4.00 3.942 -0.513 -8.882 +BTF C1 C1 C CR6 0 7.289 0.459 -5.564 +BTF C2 C2 C CR16 0 6.056 1.080 -5.473 +BTF C3 C3 C CR16 0 5.093 0.821 -6.427 +BTF N1 N1 N NRD6 1 5.269 -0.009 -7.464 +BTF C4 C4 C CR6 0 6.463 -0.623 -7.565 +BTF C5 C5 C CR16 0 7.484 -0.403 -6.639 +BTF C6 C6 C CR16 0 6.669 -3.127 -10.961 +BTF C7 C7 C CR6 0 7.779 -3.114 -10.134 +BTF C8 C8 C CR16 0 7.733 -2.301 -9.011 +BTF C9 C9 C CR6 0 6.596 -1.531 -8.749 +BTF N2 N2 N NRD6 1 5.521 -1.551 -9.559 +BTF C10 C10 C CR16 0 5.583 -2.338 -10.641 +BTF N3 N3 N NSP 0 1.885 -1.457 -11.091 +BTF C11 C11 C C -1 2.699 -1.084 -10.218 +BTF N4 N4 N NSP 0 1.482 1.065 -7.674 +BTF C12 C12 C C -1 2.454 0.441 -8.151 +BTF N5 N5 N NSP 0 4.737 2.026 -10.660 +BTF C13 C13 C C -1 4.427 1.035 -9.965 +BTF N6 N6 N NSP 0 3.041 -3.035 -7.130 +BTF C14 C14 C C -1 3.393 -2.050 -7.815 +BTF C15 C15 C CH2 0 8.997 -3.961 -10.427 +BTF C16 C16 C CH2 0 13.507 -2.918 -11.199 +BTF C17 C17 C CH2 0 12.266 -2.030 -11.030 +BTF C18 C18 C C 0 11.142 -2.697 -10.264 +BTF C19 C19 C CH2 0 13.949 -3.234 -12.640 +BTF C20 C20 C CH2 0 15.278 -3.992 -12.786 +BTF C21 C21 C CH1 0 15.293 -5.355 -13.518 +BTF C22 C22 C CH2 0 15.864 -7.831 -13.841 +BTF C23 C23 C CH1 0 16.164 -5.533 -14.817 +BTF C24 C24 C CH1 0 16.393 -7.051 -15.045 +BTF C25 C25 C CR5 0 18.457 -5.965 -14.986 +BTF N7 N7 N NH1 0 10.131 -3.215 -10.972 +BTF O1 O1 O O 0 11.179 -2.737 -9.025 +BTF O2 O2 O O 0 19.683 -5.778 -15.015 +BTF N8 N8 N NH1 0 17.830 -7.137 -15.189 +BTF N9 N9 N NH1 0 17.520 -5.028 -14.752 +BTF S1 S1 S S2 0 15.917 -6.699 -12.459 +BTF C26 C26 C CH3 0 8.380 0.705 -4.552 +BTF H2 H2 H H 0 5.875 1.673 -4.766 +BTF H3 H3 H H 0 4.260 1.258 -6.341 +BTF H4 H4 H H 0 8.309 -0.838 -6.728 +BTF H5 H5 H H 0 6.656 -3.664 -11.732 +BTF H6 H6 H H 0 8.470 -2.277 -8.432 +BTF H7 H7 H H 0 4.838 -2.360 -11.221 +BTF H24 H24 H H 0 8.750 -4.661 -11.070 +BTF H25 H25 H H 0 9.277 -4.409 -9.601 +BTF H26 H26 H H 0 13.350 -3.773 -10.740 +BTF H27 H27 H H 0 14.258 -2.483 -10.740 +BTF H28 H28 H H 0 11.936 -1.755 -11.914 +BTF H29 H29 H H 0 12.529 -1.216 -10.550 +BTF H30 H30 H H 0 14.022 -2.385 -13.129 +BTF H31 H31 H H 0 13.229 -3.743 -13.072 +BTF H32 H32 H H 0 15.651 -4.132 -11.890 +BTF H33 H33 H H 0 15.900 -3.393 -13.251 +BTF H34 H34 H H 0 14.350 -5.583 -13.761 +BTF H35 H35 H H 0 16.431 -8.623 -13.664 +BTF H36 H36 H H 0 14.937 -8.135 -14.006 +BTF H37 H37 H H 0 15.700 -5.138 -15.593 +BTF H38 H38 H H 0 15.950 -7.350 -15.875 +BTF H39 H39 H H 0 10.116 -3.116 -11.854 +BTF H40 H40 H H 0 18.259 -7.860 -15.385 +BTF H41 H41 H H 0 17.731 -4.207 -14.591 +BTF H251 H251 H H 0 8.932 -0.090 -4.463 +BTF H261 H261 H H 0 7.987 0.919 -3.689 +BTF H271 H271 H H 0 8.933 1.449 -4.846 loop_ _chem_comp_tree.comp_id @@ -92,157 +93,228 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -BTF O2 n/a C25 START -BTF C25 O2 N8 . -BTF N9 C25 C23 . -BTF H41 N9 . . -BTF C23 N9 H37 . -BTF H37 C23 . . -BTF N8 C25 C24 . -BTF H40 N8 . . -BTF C24 N8 C22 . -BTF H38 C24 . . -BTF C22 C24 S1 . -BTF H35 C22 . . -BTF H36 C22 . . -BTF S1 C22 C21 . -BTF C21 S1 C20 . -BTF H34 C21 . . -BTF C20 C21 C19 . -BTF H32 C20 . . -BTF H33 C20 . . -BTF C19 C20 C16 . -BTF H30 C19 . . -BTF H31 C19 . . -BTF C16 C19 C17 . -BTF H26 C16 . . -BTF H27 C16 . . -BTF C17 C16 C18 . -BTF H28 C17 . . -BTF H29 C17 . . -BTF C18 C17 N7 . -BTF O1 C18 . . -BTF N7 C18 C15 . -BTF H39 N7 . . -BTF C15 N7 C7 . -BTF H24 C15 . . -BTF H25 C15 . . -BTF C7 C15 C8 . -BTF C8 C7 C9 . -BTF H6 C8 . . -BTF C9 C8 N2 . -BTF C4 C9 C5 . -BTF C5 C4 C1 . -BTF H4 C5 . . -BTF C1 C5 C26 . -BTF C26 C1 H251 . -BTF H271 C26 . . -BTF H261 C26 . . -BTF H251 C26 . . -BTF N2 C9 FE1 . -BTF C10 N2 C6 . -BTF H7 C10 . . -BTF C6 C10 H5 . -BTF H5 C6 . . -BTF FE1 N2 N1 . -BTF C11 FE1 N3 . -BTF N3 C11 . . -BTF C12 FE1 N4 . -BTF N4 C12 . . -BTF C13 FE1 N5 . -BTF N5 C13 . . -BTF C14 FE1 N6 . -BTF N6 C14 . . -BTF N1 FE1 C3 . -BTF C3 N1 C2 . -BTF H3 C3 . . -BTF C2 C3 H2 . -BTF H2 C2 . END -BTF C1 C2 . ADD -BTF N1 C4 . ADD -BTF C6 C7 . ADD -BTF C21 C23 . ADD -BTF C23 C24 . ADD +BTF O2 n/a C25 START +BTF C25 O2 N8 . +BTF N9 C25 C23 . +BTF H41 N9 . . +BTF C23 N9 H37 . +BTF H37 C23 . . +BTF N8 C25 C24 . +BTF H40 N8 . . +BTF C24 N8 C22 . +BTF H38 C24 . . +BTF C22 C24 S1 . +BTF H35 C22 . . +BTF H36 C22 . . +BTF S1 C22 C21 . +BTF C21 S1 C20 . +BTF H34 C21 . . +BTF C20 C21 C19 . +BTF H32 C20 . . +BTF H33 C20 . . +BTF C19 C20 C16 . +BTF H30 C19 . . +BTF H31 C19 . . +BTF C16 C19 C17 . +BTF H26 C16 . . +BTF H27 C16 . . +BTF C17 C16 C18 . +BTF H28 C17 . . +BTF H29 C17 . . +BTF C18 C17 N7 . +BTF O1 C18 . . +BTF N7 C18 C15 . +BTF H39 N7 . . +BTF C15 N7 C7 . +BTF H24 C15 . . +BTF H25 C15 . . +BTF C7 C15 C8 . +BTF C8 C7 C9 . +BTF H6 C8 . . +BTF C9 C8 N2 . +BTF C4 C9 C5 . +BTF C5 C4 C1 . +BTF H4 C5 . . +BTF C1 C5 C26 . +BTF C26 C1 H251 . +BTF H271 C26 . . +BTF H261 C26 . . +BTF H251 C26 . . +BTF N2 C9 FE1 . +BTF C10 N2 C6 . +BTF H7 C10 . . +BTF C6 C10 H5 . +BTF H5 C6 . . +BTF FE1 N2 N1 . +BTF C11 FE1 N3 . +BTF N3 C11 . . +BTF C12 FE1 N4 . +BTF N4 C12 . . +BTF C13 FE1 N5 . +BTF N5 C13 . . +BTF C14 FE1 N6 . +BTF N6 C14 . . +BTF N1 FE1 C3 . +BTF C3 N1 C2 . +BTF H3 C3 . . +BTF C2 C3 H2 . +BTF H2 C2 . END +BTF C1 C2 . ADD +BTF N1 C4 . ADD +BTF C6 C7 . ADD +BTF C21 C23 . ADD +BTF C23 C24 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +BTF C1 C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,1|H<1>,1|N<2>} +BTF C2 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +BTF C3 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<4>,2|C<3>} +BTF N1 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +BTF C4 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|C<4>,2|H<1>,3|C<3>} +BTF C5 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]C)(H){1|H<1>,1|N<2>,2|C<3>} +BTF C6 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +BTF C7 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,1|H<1>,1|N<2>} +BTF C8 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]C)(H){1|H<1>,1|N<2>,2|C<3>} +BTF C9 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|C<4>,2|H<1>,3|C<3>} +BTF N2 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +BTF C10 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<4>,2|C<3>} +BTF N3 N(C) +BTF C11 C(N) +BTF N4 N(C) +BTF C12 C(N) +BTF N5 N(C) +BTF C13 C(N) +BTF N6 N(C) +BTF C14 C(N) +BTF C15 C(C[6a]C[6a]2)(NCH)(H)2 +BTF C16 C(CCHH)2(H)2 +BTF C17 C(CCHH)(CNO)(H)2 +BTF C18 C(CCHH)(NCH)(O) +BTF C19 C(CC[5]HH)(CCHH)(H)2 +BTF C20 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +BTF C21 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +BTF C22 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +BTF C23 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +BTF C24 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +BTF C25 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +BTF N7 N(CC[6a]HH)(CCO)(H) +BTF O1 O(CCN) +BTF O2 O(C[5]N[5]2) +BTF N8 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +BTF N9 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +BTF S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +BTF C26 C(C[6a]C[6a]2)(H)3 +BTF H2 H(C[6a]C[6a]2) +BTF H3 H(C[6a]C[6a]N[6a]) +BTF H4 H(C[6a]C[6a]2) +BTF H5 H(C[6a]C[6a]2) +BTF H6 H(C[6a]C[6a]2) +BTF H7 H(C[6a]C[6a]N[6a]) +BTF H24 H(CC[6a]HN) +BTF H25 H(CC[6a]HN) +BTF H26 H(CCCH) +BTF H27 H(CCCH) +BTF H28 H(CCCH) +BTF H29 H(CCCH) +BTF H30 H(CCCH) +BTF H31 H(CCCH) +BTF H32 H(CC[5]CH) +BTF H33 H(CC[5]CH) +BTF H34 H(C[5]C[5,5]S[5]C) +BTF H35 H(C[5]C[5,5]S[5]H) +BTF H36 H(C[5]C[5,5]S[5]H) +BTF H37 H(C[5,5]C[5,5]C[5]N[5]) +BTF H38 H(C[5,5]C[5,5]C[5]N[5]) +BTF H39 H(NCC) +BTF H40 H(N[5]C[5,5]C[5]) +BTF H41 H(N[5]C[5,5]C[5]) +BTF H251 H(CC[6a]HH) +BTF H261 H(CC[6a]HH) +BTF H271 H(CC[6a]HH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BTF C1 C2 double 1.390 0.020 1.390 0.020 -BTF C1 C5 single 1.390 0.020 1.390 0.020 -BTF C2 C3 single 1.390 0.020 1.390 0.020 -BTF C3 N1 double 1.337 0.020 1.337 0.020 -BTF N1 C4 single 1.410 0.020 1.410 0.020 -BTF N1 FE1 single 1.935 0.020 1.935 0.020 -BTF C5 C4 double 1.390 0.020 1.390 0.020 -BTF C4 C9 single 1.487 0.020 1.487 0.020 -BTF C6 C7 double 1.390 0.020 1.390 0.020 -BTF C6 C10 single 1.390 0.020 1.390 0.020 -BTF C8 C7 single 1.390 0.020 1.390 0.020 -BTF C7 C15 single 1.511 0.020 1.511 0.020 -BTF C9 C8 double 1.390 0.020 1.390 0.020 -BTF N2 C9 single 1.410 0.020 1.410 0.020 -BTF C10 N2 double 1.337 0.020 1.337 0.020 -BTF FE1 N2 single 1.935 0.020 1.935 0.020 -BTF C11 FE1 single 1.825 0.020 1.825 0.020 -BTF C12 FE1 single 1.825 0.020 1.825 0.020 -BTF C13 FE1 single 1.825 0.020 1.825 0.020 -BTF C14 FE1 single 1.825 0.020 1.825 0.020 -BTF N3 C11 triple 1.158 0.020 1.158 0.020 -BTF N4 C12 triple 1.158 0.020 1.158 0.020 -BTF N5 C13 triple 1.158 0.020 1.158 0.020 -BTF N6 C14 triple 1.158 0.020 1.158 0.020 -BTF C15 N7 single 1.450 0.020 1.450 0.020 -BTF C17 C16 single 1.524 0.020 1.524 0.020 -BTF C16 C19 single 1.524 0.020 1.524 0.020 -BTF C18 C17 single 1.510 0.020 1.510 0.020 -BTF N7 C18 single 1.330 0.020 1.330 0.020 -BTF O1 C18 double 1.220 0.020 1.220 0.020 -BTF C19 C20 single 1.524 0.020 1.524 0.020 -BTF C20 C21 single 1.524 0.020 1.524 0.020 -BTF C21 C23 single 1.524 0.020 1.524 0.020 -BTF C21 S1 single 1.765 0.020 1.765 0.020 -BTF C22 C24 single 1.524 0.020 1.524 0.020 -BTF S1 C22 single 1.762 0.020 1.762 0.020 -BTF C23 C24 single 1.524 0.020 1.524 0.020 -BTF C23 N9 single 1.450 0.020 1.450 0.020 -BTF C24 N8 single 1.450 0.020 1.450 0.020 -BTF C25 O2 double 1.220 0.020 1.220 0.020 -BTF N8 C25 single 1.330 0.020 1.330 0.020 -BTF N9 C25 single 1.330 0.020 1.330 0.020 -BTF C26 C1 single 1.506 0.020 1.506 0.020 -BTF H2 C2 single 1.082 0.013 0.975 0.010 -BTF H3 C3 single 1.082 0.013 0.975 0.010 -BTF H4 C5 single 1.082 0.013 0.975 0.010 -BTF H5 C6 single 1.082 0.013 0.975 0.010 -BTF H6 C8 single 1.082 0.013 0.975 0.010 -BTF H7 C10 single 1.082 0.013 0.975 0.010 -BTF H24 C15 single 1.089 0.010 0.989 0.005 -BTF H25 C15 single 1.089 0.010 0.989 0.005 -BTF H26 C16 single 1.089 0.010 0.989 0.005 -BTF H27 C16 single 1.089 0.010 0.989 0.005 -BTF H28 C17 single 1.089 0.010 0.989 0.005 -BTF H29 C17 single 1.089 0.010 0.989 0.005 -BTF H30 C19 single 1.089 0.010 0.989 0.005 -BTF H31 C19 single 1.089 0.010 0.989 0.005 -BTF H32 C20 single 1.089 0.010 0.989 0.005 -BTF H33 C20 single 1.089 0.010 0.989 0.005 -BTF H34 C21 single 1.089 0.010 0.989 0.005 -BTF H35 C22 single 1.089 0.010 0.989 0.005 -BTF H36 C22 single 1.089 0.010 0.989 0.005 -BTF H37 C23 single 1.089 0.010 0.989 0.005 -BTF H38 C24 single 1.089 0.010 0.989 0.005 -BTF H39 N7 single 1.016 0.010 0.899 0.007 -BTF H40 N8 single 1.016 0.010 0.899 0.007 -BTF H41 N9 single 1.016 0.010 0.899 0.007 -BTF H251 C26 single 1.089 0.010 0.989 0.005 -BTF H261 C26 single 1.089 0.010 0.989 0.005 -BTF H271 C26 single 1.089 0.010 0.989 0.005 +BTF N1 FE1 SINGLE n 1.99 0.02 1.99 0.02 +BTF N2 FE1 SINGLE n 1.99 0.02 1.99 0.02 +BTF FE1 C11 SINGLE n 1.91 0.02 1.91 0.02 +BTF FE1 C12 SINGLE n 1.91 0.02 1.91 0.02 +BTF FE1 C13 SINGLE n 1.95 0.01 1.95 0.01 +BTF FE1 C14 SINGLE n 1.95 0.05 1.95 0.05 +BTF C1 C2 DOUBLE y 1.385 0.0100 1.385 0.0100 +BTF C1 C5 SINGLE y 1.390 0.0171 1.390 0.0171 +BTF C2 C3 SINGLE y 1.382 0.0100 1.382 0.0100 +BTF C3 N1 DOUBLE y 1.337 0.0100 1.337 0.0100 +BTF N1 C4 SINGLE y 1.344 0.0121 1.344 0.0121 +BTF C4 C5 DOUBLE y 1.390 0.0100 1.390 0.0100 +BTF C4 C9 SINGLE n 1.489 0.0100 1.489 0.0100 +BTF C6 C7 DOUBLE y 1.385 0.0104 1.385 0.0104 +BTF C6 C10 SINGLE y 1.382 0.0100 1.382 0.0100 +BTF C7 C8 SINGLE y 1.387 0.0100 1.387 0.0100 +BTF C7 C15 SINGLE n 1.509 0.0100 1.509 0.0100 +BTF C8 C9 DOUBLE y 1.390 0.0100 1.390 0.0100 +BTF C9 N2 SINGLE y 1.344 0.0121 1.344 0.0121 +BTF N2 C10 DOUBLE y 1.337 0.0100 1.337 0.0100 +BTF N3 C11 TRIPLE n 1.250 0.0200 1.250 0.0200 +BTF N4 C12 TRIPLE n 1.250 0.0200 1.250 0.0200 +BTF N5 C13 TRIPLE n 1.250 0.0200 1.250 0.0200 +BTF N6 C14 TRIPLE n 1.250 0.0200 1.250 0.0200 +BTF C15 N7 SINGLE n 1.457 0.0115 1.457 0.0115 +BTF C16 C17 SINGLE n 1.517 0.0200 1.517 0.0200 +BTF C16 C19 SINGLE n 1.521 0.0200 1.521 0.0200 +BTF C17 C18 SINGLE n 1.510 0.0100 1.510 0.0100 +BTF C18 N7 SINGLE n 1.330 0.0100 1.330 0.0100 +BTF C18 O1 DOUBLE n 1.234 0.0183 1.234 0.0183 +BTF C19 C20 SINGLE n 1.530 0.0100 1.530 0.0100 +BTF C20 C21 SINGLE n 1.519 0.0178 1.519 0.0178 +BTF C21 C23 SINGLE n 1.556 0.0200 1.556 0.0200 +BTF C21 S1 SINGLE n 1.818 0.0148 1.818 0.0148 +BTF C22 C24 SINGLE n 1.529 0.0100 1.529 0.0100 +BTF C22 S1 SINGLE n 1.787 0.0200 1.787 0.0200 +BTF C23 C24 SINGLE n 1.547 0.0194 1.547 0.0194 +BTF C23 N9 SINGLE n 1.446 0.0100 1.446 0.0100 +BTF C24 N8 SINGLE n 1.447 0.0100 1.447 0.0100 +BTF C25 O2 DOUBLE n 1.240 0.0100 1.240 0.0100 +BTF C25 N8 SINGLE n 1.346 0.0100 1.346 0.0100 +BTF C25 N9 SINGLE n 1.346 0.0100 1.346 0.0100 +BTF C1 C26 SINGLE n 1.506 0.0100 1.506 0.0100 +BTF C2 H2 SINGLE n 1.085 0.0150 0.940 0.0102 +BTF C3 H3 SINGLE n 1.085 0.0150 0.949 0.0200 +BTF C5 H4 SINGLE n 1.085 0.0150 0.941 0.0181 +BTF C6 H5 SINGLE n 1.085 0.0150 0.940 0.0102 +BTF C8 H6 SINGLE n 1.085 0.0150 0.941 0.0181 +BTF C10 H7 SINGLE n 1.085 0.0150 0.949 0.0200 +BTF C15 H24 SINGLE n 1.092 0.0100 0.981 0.0141 +BTF C15 H25 SINGLE n 1.092 0.0100 0.981 0.0141 +BTF C16 H26 SINGLE n 1.092 0.0100 0.982 0.0161 +BTF C16 H27 SINGLE n 1.092 0.0100 0.982 0.0161 +BTF C17 H28 SINGLE n 1.092 0.0100 0.981 0.0172 +BTF C17 H29 SINGLE n 1.092 0.0100 0.981 0.0172 +BTF C19 H30 SINGLE n 1.092 0.0100 0.982 0.0163 +BTF C19 H31 SINGLE n 1.092 0.0100 0.982 0.0163 +BTF C20 H32 SINGLE n 1.092 0.0100 0.980 0.0163 +BTF C20 H33 SINGLE n 1.092 0.0100 0.980 0.0163 +BTF C21 H34 SINGLE n 1.092 0.0100 1.000 0.0100 +BTF C22 H35 SINGLE n 1.092 0.0100 0.990 0.0100 +BTF C22 H36 SINGLE n 1.092 0.0100 0.990 0.0100 +BTF C23 H37 SINGLE n 1.092 0.0100 0.987 0.0184 +BTF C24 H38 SINGLE n 1.092 0.0100 0.987 0.0184 +BTF N7 H39 SINGLE n 1.013 0.0120 0.885 0.0200 +BTF N8 H40 SINGLE n 1.013 0.0120 0.863 0.0172 +BTF N9 H41 SINGLE n 1.013 0.0120 0.863 0.0172 +BTF C26 H251 SINGLE n 1.092 0.0100 0.972 0.0144 +BTF C26 H261 SINGLE n 1.092 0.0100 0.972 0.0144 +BTF C26 H271 SINGLE n 1.092 0.0100 0.972 0.0144 loop_ _chem_comp_angle.comp_id @@ -251,137 +323,137 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BTF O2 C25 N9 123.000 3.000 -BTF O2 C25 N8 123.000 3.000 -BTF N9 C25 N8 120.000 3.000 -BTF C25 N9 H41 120.000 3.000 -BTF C25 N9 C23 121.500 3.000 -BTF H41 N9 C23 118.500 3.000 -BTF N9 C23 H37 108.550 3.000 -BTF N9 C23 C21 110.000 3.000 -BTF N9 C23 C24 110.000 3.000 -BTF C21 C23 C24 111.000 3.000 -BTF H37 C23 C21 108.340 3.000 -BTF H37 C23 C24 108.340 3.000 -BTF C25 N8 H40 120.000 3.000 -BTF C25 N8 C24 121.500 3.000 -BTF H40 N8 C24 118.500 3.000 -BTF N8 C24 H38 108.550 3.000 -BTF N8 C24 C22 110.000 3.000 -BTF N8 C24 C23 110.000 3.000 -BTF H38 C24 C22 108.340 3.000 -BTF H38 C24 C23 108.340 3.000 -BTF C22 C24 C23 111.000 3.000 -BTF C24 C22 H35 109.470 3.000 -BTF C24 C22 H36 109.470 3.000 -BTF C24 C22 S1 109.500 3.000 -BTF H35 C22 H36 107.900 3.000 -BTF H35 C22 S1 109.500 3.000 -BTF H36 C22 S1 109.500 3.000 -BTF C22 S1 C21 88.769 3.000 -BTF S1 C21 H34 109.500 3.000 -BTF S1 C21 C20 109.500 3.000 -BTF S1 C21 C23 109.500 3.000 -BTF H34 C21 C20 108.340 3.000 -BTF H34 C21 C23 108.340 3.000 -BTF C20 C21 C23 111.000 3.000 -BTF C21 C20 H32 109.470 3.000 -BTF C21 C20 H33 109.470 3.000 -BTF C21 C20 C19 111.000 3.000 -BTF H32 C20 H33 107.900 3.000 -BTF H32 C20 C19 109.470 3.000 -BTF H33 C20 C19 109.470 3.000 -BTF C20 C19 H30 109.470 3.000 -BTF C20 C19 H31 109.470 3.000 -BTF C20 C19 C16 111.000 3.000 -BTF H30 C19 H31 107.900 3.000 -BTF H30 C19 C16 109.470 3.000 -BTF H31 C19 C16 109.470 3.000 -BTF C19 C16 H26 109.470 3.000 -BTF C19 C16 H27 109.470 3.000 -BTF C19 C16 C17 111.000 3.000 -BTF H26 C16 H27 107.900 3.000 -BTF H26 C16 C17 109.470 3.000 -BTF H27 C16 C17 109.470 3.000 -BTF C16 C17 H28 109.470 3.000 -BTF C16 C17 H29 109.470 3.000 -BTF C16 C17 C18 109.470 3.000 -BTF H28 C17 H29 107.900 3.000 -BTF H28 C17 C18 109.470 3.000 -BTF H29 C17 C18 109.470 3.000 -BTF C17 C18 O1 120.500 3.000 -BTF C17 C18 N7 116.500 3.000 -BTF O1 C18 N7 123.000 3.000 -BTF C18 N7 H39 120.000 3.000 -BTF C18 N7 C15 121.500 3.000 -BTF H39 N7 C15 118.500 3.000 -BTF N7 C15 H24 109.470 3.000 -BTF N7 C15 H25 109.470 3.000 -BTF N7 C15 C7 109.500 3.000 -BTF H24 C15 H25 107.900 3.000 -BTF H24 C15 C7 109.470 3.000 -BTF H25 C15 C7 109.470 3.000 -BTF C15 C7 C8 120.000 3.000 -BTF C15 C7 C6 120.000 3.000 -BTF C8 C7 C6 120.000 3.000 -BTF C7 C8 H6 120.000 3.000 -BTF C7 C8 C9 120.000 3.000 -BTF H6 C8 C9 120.000 3.000 -BTF C8 C9 C4 120.000 3.000 -BTF C8 C9 N2 120.000 3.000 -BTF C4 C9 N2 120.000 3.000 -BTF C9 C4 C5 120.000 3.000 -BTF C9 C4 N1 120.000 3.000 -BTF C5 C4 N1 120.000 3.000 -BTF C4 C5 H4 120.000 3.000 -BTF C4 C5 C1 120.000 3.000 -BTF H4 C5 C1 120.000 3.000 -BTF C5 C1 C26 120.000 3.000 -BTF C5 C1 C2 120.000 3.000 -BTF C26 C1 C2 120.000 3.000 -BTF C1 C26 H271 109.470 3.000 -BTF C1 C26 H261 109.470 3.000 -BTF C1 C26 H251 109.470 3.000 -BTF H271 C26 H261 109.470 3.000 -BTF H271 C26 H251 109.470 3.000 -BTF H261 C26 H251 109.470 3.000 -BTF C9 N2 C10 120.000 3.000 -BTF C9 N2 FE1 120.000 3.000 -BTF C10 N2 FE1 120.000 3.000 -BTF N2 C10 H7 120.000 3.000 -BTF N2 C10 C6 120.000 3.000 -BTF H7 C10 C6 120.000 3.000 -BTF C10 C6 H5 120.000 3.000 -BTF C10 C6 C7 120.000 3.000 -BTF H5 C6 C7 120.000 3.000 -BTF N2 FE1 C11 90.000 3.000 -BTF N2 FE1 C12 180.000 3.000 -BTF N2 FE1 C13 90.000 3.000 -BTF N2 FE1 C14 90.000 3.000 -BTF N2 FE1 N1 90.000 3.000 -BTF C11 FE1 C12 90.000 3.000 -BTF C11 FE1 C13 90.000 3.000 -BTF C12 FE1 C13 90.000 3.000 -BTF C11 FE1 C14 90.000 3.000 -BTF C12 FE1 C14 90.000 3.000 -BTF C13 FE1 C14 180.000 3.000 -BTF C11 FE1 N1 180.000 3.000 -BTF C12 FE1 N1 90.000 3.000 -BTF C13 FE1 N1 90.000 3.000 -BTF C14 FE1 N1 90.000 3.000 -BTF FE1 C11 N3 180.000 3.000 -BTF FE1 C12 N4 180.000 3.000 -BTF FE1 C13 N5 180.000 3.000 -BTF FE1 C14 N6 180.000 3.000 -BTF FE1 N1 C3 120.000 3.000 -BTF FE1 N1 C4 120.000 3.000 -BTF C3 N1 C4 120.000 3.000 -BTF N1 C3 H3 120.000 3.000 -BTF N1 C3 C2 120.000 3.000 -BTF H3 C3 C2 120.000 3.000 -BTF C3 C2 H2 120.000 3.000 -BTF C3 C2 C1 120.000 3.000 -BTF H2 C2 C1 120.000 3.000 +BTF FE1 N1 C3 121.3815 5.0 +BTF FE1 N1 C4 121.3815 5.0 +BTF FE1 N2 C9 121.3850 5.0 +BTF FE1 N2 C10 121.3850 5.0 +BTF FE1 C11 N3 180.00 5.0 +BTF FE1 C12 N4 180.00 5.0 +BTF FE1 C13 N5 180.00 5.0 +BTF FE1 C14 N6 180.00 5.0 +BTF C2 C1 C5 116.889 1.50 +BTF C2 C1 C26 121.858 1.50 +BTF C5 C1 C26 121.253 1.50 +BTF C1 C2 C3 119.434 1.50 +BTF C1 C2 H2 120.276 1.50 +BTF C3 C2 H2 120.293 1.50 +BTF C2 C3 N1 123.957 1.50 +BTF C2 C3 H3 118.277 1.50 +BTF N1 C3 H3 117.766 1.86 +BTF C3 N1 C4 117.237 1.50 +BTF N1 C4 C5 122.498 1.50 +BTF N1 C4 C9 116.576 1.50 +BTF C5 C4 C9 120.926 1.50 +BTF C1 C5 C4 119.981 1.50 +BTF C1 C5 H4 119.965 1.50 +BTF C4 C5 H4 120.054 1.50 +BTF C7 C6 C10 119.223 1.50 +BTF C7 C6 H5 120.405 1.50 +BTF C10 C6 H5 120.372 1.50 +BTF C6 C7 C8 117.607 1.50 +BTF C6 C7 C15 121.549 3.00 +BTF C8 C7 C15 120.844 2.06 +BTF C7 C8 C9 119.499 1.50 +BTF C7 C8 H6 120.296 1.50 +BTF C9 C8 H6 120.205 1.50 +BTF C4 C9 C8 120.929 1.50 +BTF C4 C9 N2 116.579 1.50 +BTF C8 C9 N2 122.491 1.50 +BTF C9 N2 C10 117.230 1.50 +BTF C6 C10 N2 123.950 1.50 +BTF C6 C10 H7 118.281 1.50 +BTF N2 C10 H7 117.769 1.86 +BTF C7 C15 N7 113.098 2.90 +BTF C7 C15 H24 109.042 1.50 +BTF C7 C15 H25 109.042 1.50 +BTF N7 C15 H24 108.941 1.50 +BTF N7 C15 H25 108.941 1.50 +BTF H24 C15 H25 107.905 1.50 +BTF C17 C16 C19 113.986 3.00 +BTF C17 C16 H26 108.843 1.50 +BTF C17 C16 H27 108.843 1.50 +BTF C19 C16 H26 108.606 1.80 +BTF C19 C16 H27 108.606 1.80 +BTF H26 C16 H27 107.566 1.82 +BTF C16 C17 C18 112.779 1.69 +BTF C16 C17 H28 108.951 1.50 +BTF C16 C17 H29 108.951 1.50 +BTF C18 C17 H28 108.933 1.50 +BTF C18 C17 H29 108.933 1.50 +BTF H28 C17 H29 107.827 1.56 +BTF C17 C18 N7 115.754 3.00 +BTF C17 C18 O1 121.691 1.50 +BTF N7 C18 O1 122.555 1.50 +BTF C16 C19 C20 112.579 3.00 +BTF C16 C19 H30 108.661 1.50 +BTF C16 C19 H31 108.661 1.50 +BTF C20 C19 H30 109.093 1.50 +BTF C20 C19 H31 109.093 1.50 +BTF H30 C19 H31 107.572 1.94 +BTF C19 C20 C21 114.367 3.00 +BTF C19 C20 H32 108.645 1.50 +BTF C19 C20 H33 108.645 1.50 +BTF C21 C20 H32 108.636 1.50 +BTF C21 C20 H33 108.636 1.50 +BTF H32 C20 H33 107.591 1.50 +BTF C20 C21 C23 115.638 3.00 +BTF C20 C21 S1 112.468 3.00 +BTF C20 C21 H34 107.958 1.50 +BTF C23 C21 S1 104.439 3.00 +BTF C23 C21 H34 108.008 1.50 +BTF S1 C21 H34 107.905 1.50 +BTF C24 C22 S1 106.405 3.00 +BTF C24 C22 H35 110.391 1.50 +BTF C24 C22 H36 110.391 1.50 +BTF S1 C22 H35 110.460 1.50 +BTF S1 C22 H36 110.460 1.50 +BTF H35 C22 H36 108.555 1.50 +BTF C21 C23 C24 108.461 1.50 +BTF C21 C23 N9 114.000 3.00 +BTF C21 C23 H37 110.742 1.50 +BTF C24 C23 N9 102.833 1.50 +BTF C24 C23 H37 110.728 1.50 +BTF N9 C23 H37 110.185 1.50 +BTF C22 C24 C23 108.476 3.00 +BTF C22 C24 N8 114.000 3.00 +BTF C22 C24 H38 110.608 1.50 +BTF C23 C24 N8 102.833 1.50 +BTF C23 C24 H38 110.728 1.50 +BTF N8 C24 H38 110.185 1.50 +BTF O2 C25 N8 125.896 1.55 +BTF O2 C25 N9 125.896 1.55 +BTF N8 C25 N9 108.208 1.50 +BTF C15 N7 C18 122.965 2.13 +BTF C15 N7 H39 118.591 3.00 +BTF C18 N7 H39 118.443 2.87 +BTF C24 N8 C25 113.758 1.58 +BTF C24 N8 H40 124.258 3.00 +BTF C25 N8 H40 121.984 3.00 +BTF C23 N9 C25 113.758 1.58 +BTF C23 N9 H41 124.258 3.00 +BTF C25 N9 H41 121.984 3.00 +BTF C21 S1 C22 89.912 3.00 +BTF C1 C26 H251 109.565 1.50 +BTF C1 C26 H261 109.565 1.50 +BTF C1 C26 H271 109.565 1.50 +BTF H251 C26 H261 109.334 1.91 +BTF H251 C26 H271 109.334 1.91 +BTF H261 C26 H271 109.334 1.91 +BTF C11 FE1 C13 89.67 2.65 +BTF C11 FE1 N2 95.15 2.0 +BTF C11 FE1 C14 89.67 2.65 +BTF C11 FE1 N1 175.47 1.99 +BTF C11 FE1 C12 88.19 2.68 +BTF C13 FE1 N2 90.36 2.22 +BTF C13 FE1 C14 177.25 1.94 +BTF C13 FE1 N1 90.36 2.22 +BTF C13 FE1 C12 89.67 2.65 +BTF N2 FE1 C14 90.36 2.22 +BTF N2 FE1 N1 81.63 1.22 +BTF N2 FE1 C12 175.47 1.99 +BTF C14 FE1 N1 90.36 2.22 +BTF C14 FE1 C12 89.67 2.65 +BTF N1 FE1 C12 95.15 2.0 loop_ _chem_comp_tor.comp_id @@ -393,43 +465,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BTF CONST_1 O2 C25 N9 C23 180.000 0.000 0 -BTF var_1 C25 N9 C23 C21 120.000 20.000 3 -BTF var_2 N9 C23 C24 N8 0.000 20.000 3 -BTF CONST_2 O2 C25 N8 C24 180.000 0.000 0 -BTF var_3 C25 N8 C24 C22 -120.000 20.000 3 -BTF var_4 N8 C24 C22 S1 90.000 20.000 3 -BTF var_5 C24 C22 S1 C21 60.000 20.000 1 -BTF var_6 C22 S1 C21 C20 -150.000 20.000 1 -BTF var_7 S1 C21 C23 N9 -90.000 20.000 3 -BTF var_8 S1 C21 C20 C19 -116.847 20.000 3 -BTF var_9 C21 C20 C19 C16 55.232 20.000 3 -BTF var_10 C20 C19 C16 C17 120.002 20.000 3 -BTF var_11 C19 C16 C17 C18 144.098 20.000 3 -BTF var_12 C16 C17 C18 N7 -31.126 20.000 3 -BTF CONST_3 C17 C18 N7 C15 180.000 0.000 0 -BTF var_13 C18 N7 C15 C7 104.030 20.000 3 -BTF var_14 N7 C15 C7 C8 -73.147 20.000 2 -BTF CONST_4 C15 C7 C8 C9 180.000 0.000 0 -BTF CONST_5 C7 C8 C9 N2 0.000 0.000 0 -BTF CONST_6 C8 C9 C4 C5 0.000 0.000 0 -BTF CONST_7 C9 C4 C5 C1 180.000 0.000 0 -BTF CONST_8 C4 C5 C1 C26 180.000 0.000 0 -BTF CONST_9 C5 C1 C2 C3 0.000 0.000 0 -BTF var_15 C5 C1 C26 H251 39.536 20.000 1 -BTF CONST_10 C8 C9 N2 FE1 180.000 0.000 0 -BTF CONST_11 C9 N2 C10 C6 0.000 0.000 0 -BTF CONST_12 N2 C10 C6 C7 0.000 0.000 0 -BTF CONST_13 C10 C6 C7 C15 180.000 0.000 0 -BTF CONST_14 C9 N2 FE1 N1 0.000 0.000 0 -BTF var_16 N3 C11 FE1 N2 180.000 20.000 1 -BTF var_17 N4 C12 FE1 N2 180.000 20.000 1 -BTF var_18 N5 C13 FE1 N2 180.000 20.000 1 -BTF var_19 N6 C14 FE1 N2 180.000 20.000 1 -BTF CONST_15 C4 N1 FE1 N2 0.000 0.000 0 -BTF CONST_16 FE1 N1 C4 C9 0.000 0.000 0 -BTF CONST_17 FE1 N1 C3 C2 180.000 0.000 0 -BTF CONST_18 N1 C3 C2 C1 0.000 0.000 0 +BTF const_0 C26 C1 C2 C3 180.000 0.0 1 +BTF sp2_sp3_1 C2 C1 C26 H251 150.000 20.0 6 +BTF const_1 C26 C1 C5 C4 180.000 0.0 1 +BTF const_2 C6 C10 N2 C9 0.000 0.0 1 +BTF const_3 C1 C2 C3 N1 0.000 0.0 1 +BTF sp2_sp3_2 C18 N7 C15 C7 120.000 20.0 6 +BTF sp3_sp3_1 C19 C16 C17 C18 180.000 10.0 3 +BTF sp3_sp3_2 C17 C16 C19 C20 180.000 10.0 3 +BTF sp2_sp3_3 N7 C18 C17 C16 120.000 20.0 6 +BTF sp2_sp2_1 C17 C18 N7 C15 180.000 5.0 2 +BTF sp3_sp3_3 C16 C19 C20 C21 180.000 10.0 3 +BTF sp3_sp3_4 C19 C20 C21 C23 180.000 10.0 3 +BTF sp3_sp3_5 C20 C21 C23 C24 -60.000 10.0 3 +BTF sp3_sp3_6 C20 C21 S1 C22 60.000 10.0 3 +BTF sp3_sp3_7 S1 C22 C24 C23 60.000 10.0 3 +BTF sp3_sp3_8 C24 C22 S1 C21 -60.000 10.0 3 +BTF sp3_sp3_9 C21 C23 C24 C22 -60.000 10.0 3 +BTF sp2_sp3_4 C25 N9 C23 C21 120.000 20.0 6 +BTF sp2_sp3_5 C25 N8 C24 C22 120.000 20.0 6 +BTF const_4 C2 C3 N1 C4 0.000 0.0 1 +BTF sp2_sp2_2 O2 C25 N8 C24 180.000 5.0 1 +BTF sp2_sp2_3 O2 C25 N9 C23 180.000 5.0 1 +BTF const_5 C5 C4 N1 C3 0.000 0.0 1 +BTF const_6 N1 C4 C5 C1 0.000 0.0 1 +BTF sp2_sp2_4 N1 C4 C9 C8 0.000 5.0 2 +BTF const_7 N2 C10 C6 C7 0.000 0.0 1 +BTF const_8 C10 C6 C7 C15 180.000 0.0 1 +BTF sp2_sp3_6 C6 C7 C15 N7 -90.000 20.0 6 +BTF const_9 C15 C7 C8 C9 180.000 0.0 1 +BTF const_10 C7 C8 C9 C4 180.000 0.0 1 +BTF const_11 C4 C9 N2 C10 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -439,62 +505,101 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -BTF chir_01 C21 C20 C23 S1 negativ . . . . . -BTF chir_02 C23 C21 C24 N9 positiv . . . . . -BTF chir_03 C24 C22 C23 N8 negativ . . . . . -BTF chir_04 FE1 N2 C12 C11 cross4 C13 N1 C14 . . +BTF chir_1 C21 S1 C23 C20 positive +BTF chir_2 C23 N9 C21 C24 positive +BTF chir_3 C24 N8 C22 C23 negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -BTF plan-1 C1 0.020 -BTF plan-1 C2 0.020 -BTF plan-1 C5 0.020 +BTF plan-8 FE1 0.060 +BTF plan-8 N1 0.060 +BTF plan-8 C3 0.060 +BTF plan-8 C4 0.060 +BTF plan-9 FE1 0.060 +BTF plan-9 N2 0.060 +BTF plan-9 C9 0.060 +BTF plan-9 C10 0.060 +BTF plan-1 C1 0.020 +BTF plan-1 C2 0.020 BTF plan-1 C26 0.020 -BTF plan-1 C3 0.020 -BTF plan-1 N1 0.020 -BTF plan-1 C4 0.020 -BTF plan-1 H2 0.020 -BTF plan-1 H3 0.020 -BTF plan-1 FE1 0.020 -BTF plan-1 C9 0.020 -BTF plan-1 H4 0.020 -BTF plan-1 C6 0.020 -BTF plan-1 C7 0.020 -BTF plan-1 C10 0.020 -BTF plan-1 H5 0.020 -BTF plan-1 C8 0.020 -BTF plan-1 N2 0.020 -BTF plan-1 C15 0.020 -BTF plan-1 H6 0.020 -BTF plan-1 H7 0.020 -BTF plan-2 C18 0.020 -BTF plan-2 C17 0.020 -BTF plan-2 N7 0.020 -BTF plan-2 O1 0.020 -BTF plan-2 H39 0.020 -BTF plan-3 C25 0.020 -BTF plan-3 O2 0.020 -BTF plan-3 N8 0.020 -BTF plan-3 N9 0.020 -BTF plan-3 H40 0.020 -BTF plan-3 H41 0.020 -BTF plan-4 N7 0.020 -BTF plan-4 C15 0.020 -BTF plan-4 C18 0.020 -BTF plan-4 H39 0.020 -BTF plan-5 N8 0.020 -BTF plan-5 C24 0.020 -BTF plan-5 C25 0.020 -BTF plan-5 H40 0.020 -BTF plan-6 N9 0.020 -BTF plan-6 C23 0.020 +BTF plan-1 C3 0.020 +BTF plan-1 C4 0.020 +BTF plan-1 C5 0.020 +BTF plan-1 C9 0.020 +BTF plan-1 H2 0.020 +BTF plan-1 H3 0.020 +BTF plan-1 H4 0.020 +BTF plan-1 N1 0.020 +BTF plan-2 C10 0.020 +BTF plan-2 C15 0.020 +BTF plan-2 C4 0.020 +BTF plan-2 C6 0.020 +BTF plan-2 C7 0.020 +BTF plan-2 C8 0.020 +BTF plan-2 C9 0.020 +BTF plan-2 H5 0.020 +BTF plan-2 H6 0.020 +BTF plan-2 H7 0.020 +BTF plan-2 N2 0.020 +BTF plan-3 C17 0.020 +BTF plan-3 C18 0.020 +BTF plan-3 N7 0.020 +BTF plan-3 O1 0.020 +BTF plan-4 C25 0.020 +BTF plan-4 N8 0.020 +BTF plan-4 N9 0.020 +BTF plan-4 O2 0.020 +BTF plan-5 C15 0.020 +BTF plan-5 C18 0.020 +BTF plan-5 H39 0.020 +BTF plan-5 N7 0.020 +BTF plan-6 C24 0.020 BTF plan-6 C25 0.020 -BTF plan-6 H41 0.020 +BTF plan-6 H40 0.020 +BTF plan-6 N8 0.020 +BTF plan-7 C23 0.020 +BTF plan-7 C25 0.020 +BTF plan-7 H41 0.020 +BTF plan-7 N9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +BTF ring-1 C1 YES +BTF ring-1 C2 YES +BTF ring-1 C3 YES +BTF ring-1 N1 YES +BTF ring-1 C4 YES +BTF ring-1 C5 YES +BTF ring-2 C6 YES +BTF ring-2 C7 YES +BTF ring-2 C8 YES +BTF ring-2 C9 YES +BTF ring-2 N2 YES +BTF ring-2 C10 YES +BTF ring-3 C21 NO +BTF ring-3 C22 NO +BTF ring-3 C23 NO +BTF ring-3 C24 NO +BTF ring-3 S1 NO +BTF ring-4 C23 NO +BTF ring-4 C24 NO +BTF ring-4 C25 NO +BTF ring-4 N8 NO +BTF ring-4 N9 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BTF acedrg 311 'dictionary generator' +BTF 'acedrg_database' 12 'data source' +BTF rdkit 2019.09.1 'Chemoinformatics tool' +BTF servalcat 0.4.93 'optimization tool' +BTF metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/BVA.cif b/b/BVA.cif index 77faeb974..bad52200c 100644 --- a/b/BVA.cif +++ b/b/BVA.cif @@ -7,41 +7,42 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BVA BVA 'TRIHYDROXY[(N-HYDROXYBENZAMIDATO)OXO' NON-POLYMER 23 14 . +BVA BVA TRIHYDROXY[(N-HYDROXYBENZAMIDATO)OXO]VANADATE NON-POLYMER 22 13 . data_comp_BVA loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BVA O12 O OH1 0.000 0.000 0.000 0.000 -BVA HO12 H H 0.000 0.871 -0.269 0.252 -BVA V16 V V 0.000 -1.468 -0.676 1.019 -BVA O10 O O2 0.000 -0.688 0.936 1.871 -BVA O9 O OH1 0.000 -2.938 -1.336 1.853 -BVA HO9 H H 0.000 -2.785 -1.934 2.556 -BVA O11 O OH1 0.000 -1.455 -2.124 -0.190 -BVA HO11 H H 0.000 -0.901 -2.858 0.019 -BVA O8 O O2 0.000 -0.225 -1.618 2.091 -BVA N13 N NH1 0.000 0.398 -0.699 2.865 -BVA HN13 H H 0.000 1.075 -1.010 3.547 -BVA C14 C C 0.000 0.152 0.573 2.756 -BVA C15 C CR6 0.000 0.820 1.539 3.654 -BVA C17 C CR16 0.000 0.542 2.887 3.499 -BVA H17 H H 0.000 -0.115 3.215 2.704 -BVA C21 C CR16 0.000 1.675 1.131 4.654 -BVA H21 H H 0.000 1.910 0.081 4.772 -BVA C20 C CR16 0.000 2.233 2.068 5.510 -BVA H20 H H 0.000 2.895 1.746 6.304 -BVA C19 C CR16 0.000 1.952 3.398 5.355 -BVA H19 H H 0.000 2.400 4.124 6.023 -BVA C18 C CR16 0.000 1.106 3.818 4.363 -BVA H18 H H 0.000 0.877 4.871 4.252 +BVA V16 V16 V V 4.00 27.356 1.471 37.738 +BVA C14 C14 C C 0 26.825 2.724 39.661 +BVA C17 C17 C CR16 0 26.385 5.055 40.395 +BVA C19 C19 C CR16 0 25.846 5.664 42.646 +BVA C21 C21 C CR16 0 26.246 3.374 42.079 +BVA C20 C20 C CR16 0 25.933 4.346 43.015 +BVA C18 C18 C CR16 0 26.072 6.019 41.339 +BVA O8 O8 O OC -1 27.207 0.602 39.064 +BVA O9 O9 O O -1 25.565 1.535 37.020 +BVA O10 O10 O O 0 27.013 3.090 38.502 +BVA O11 O11 O O -1 27.775 0.214 36.334 +BVA O12 O12 O O -1 29.218 1.976 37.717 +BVA N13 N13 N NH1 0 26.933 1.400 39.955 +BVA C15 C15 C CR6 0 26.480 3.710 40.747 +BVA H17 H17 H H 0 26.536 5.320 39.505 +BVA H19 H19 H H 0 25.633 6.323 43.287 +BVA H21 H21 H H 0 26.300 2.478 42.355 +BVA H20 H20 H H 0 25.779 4.099 43.912 +BVA H18 H18 H H 0 26.013 6.924 41.082 +BVA HO9 HO9 H H 0 24.993 1.433 37.662 +BVA HO11 HO11 H H 0 27.086 -0.287 36.181 +BVA HO12 HO12 H H 0 29.291 2.800 37.461 +BVA HN13 HN13 H H 0 26.818 1.075 40.755 loop_ _chem_comp_tree.comp_id @@ -49,65 +50,93 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -BVA O12 n/a V16 START -BVA HO12 O12 . . -BVA V16 O12 O8 . -BVA O10 V16 . . -BVA O9 V16 HO9 . -BVA HO9 O9 . . -BVA O11 V16 HO11 . -BVA HO11 O11 . . -BVA O8 V16 N13 . -BVA N13 O8 C14 . -BVA HN13 N13 . . -BVA C14 N13 C15 . -BVA C15 C14 C21 . -BVA C17 C15 H17 . -BVA H17 C17 . . -BVA C21 C15 C20 . -BVA H21 C21 . . -BVA C20 C21 C19 . -BVA H20 C20 . . -BVA C19 C20 C18 . -BVA H19 C19 . . -BVA C18 C19 H18 . -BVA H18 C18 . END -BVA C14 O10 . ADD -BVA C17 C18 . ADD +BVA O12 n/a V16 START +BVA HO12 O12 . . +BVA V16 O12 O8 . +BVA O10 V16 . . +BVA O9 V16 HO9 . +BVA HO9 O9 . . +BVA O11 V16 HO11 . +BVA HO11 O11 . . +BVA O8 V16 N13 . +BVA N13 O8 C14 . +BVA HN13 N13 . . +BVA C14 N13 C15 . +BVA C15 C14 C21 . +BVA C17 C15 H17 . +BVA H17 C17 . . +BVA C21 C15 C20 . +BVA H21 C21 . . +BVA C20 C21 C19 . +BVA H20 C20 . . +BVA C19 C20 C18 . +BVA H19 C19 . . +BVA C18 C19 H18 . +BVA H18 C18 . END +BVA C14 O10 . ADD +BVA C17 C18 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +BVA C14 C(C[6a]C[6a]2)(NHO)(O) +BVA C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +BVA C19 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +BVA C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +BVA C20 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +BVA C18 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +BVA O8 O(NCH) +BVA O9 O(H) +BVA O10 O(CC[6a]N) +BVA O11 O(H) +BVA O12 O(H) +BVA N13 N(CC[6a]O)(H)(O) +BVA C15 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +BVA H17 H(C[6a]C[6a]2) +BVA H19 H(C[6a]C[6a]2) +BVA H21 H(C[6a]C[6a]2) +BVA H20 H(C[6a]C[6a]2) +BVA H18 H(C[6a]C[6a]2) +BVA HO9 H(O) +BVA HO11 H(O) +BVA HO12 H(O) +BVA HN13 H(NCO) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BVA C14 O10 double 1.454 0.020 1.454 0.020 -BVA C14 N13 single 1.330 0.020 1.330 0.020 -BVA C15 C14 single 1.500 0.020 1.500 0.020 -BVA C17 C15 double 1.390 0.020 1.390 0.020 -BVA C17 C18 single 1.390 0.020 1.390 0.020 -BVA H17 C17 single 1.082 0.013 0.975 0.010 -BVA C18 C19 double 1.390 0.020 1.390 0.020 -BVA C19 C20 single 1.390 0.020 1.390 0.020 -BVA H19 C19 single 1.082 0.013 0.975 0.010 -BVA C21 C15 single 1.390 0.020 1.390 0.020 -BVA C20 C21 double 1.390 0.020 1.390 0.020 -BVA H21 C21 single 1.082 0.013 0.975 0.010 -BVA H20 C20 single 1.082 0.013 0.975 0.010 -BVA H18 C18 single 1.082 0.013 0.975 0.010 -BVA O8 V16 single 2.004 0.020 2.004 0.020 -BVA N13 O8 single 1.335 0.020 1.335 0.020 -BVA O9 V16 single 2.105 0.020 2.105 0.020 -BVA HO9 O9 single 0.970 0.012 0.839 0.014 -BVA O10 V16 single 2.004 0.020 2.004 0.020 -BVA O11 V16 single 2.105 0.020 2.105 0.020 -BVA HO11 O11 single 0.970 0.012 0.839 0.014 -BVA V16 O12 single 2.105 0.020 2.105 0.020 -BVA HO12 O12 single 0.970 0.012 0.839 0.014 -BVA HN13 N13 single 1.016 0.010 0.899 0.007 +BVA O8 V16 SINGLE n 1.61 0.03 1.61 0.03 +BVA O9 V16 SINGLE n 1.93 0.06 1.93 0.06 +BVA O10 V16 SINGLE n 1.93 0.06 1.93 0.06 +BVA O11 V16 SINGLE n 1.93 0.06 1.93 0.06 +BVA O12 V16 SINGLE n 1.93 0.06 1.93 0.06 +BVA C14 O10 DOUBLE n 1.227 0.0112 1.227 0.0112 +BVA C14 N13 SINGLE n 1.329 0.0200 1.329 0.0200 +BVA C14 C15 SINGLE n 1.494 0.0100 1.494 0.0100 +BVA C17 C15 DOUBLE y 1.388 0.0100 1.388 0.0100 +BVA C17 C18 SINGLE y 1.385 0.0100 1.385 0.0100 +BVA C19 C18 DOUBLE y 1.376 0.0130 1.376 0.0130 +BVA C19 C20 SINGLE y 1.376 0.0151 1.376 0.0151 +BVA C21 C15 SINGLE y 1.388 0.0100 1.388 0.0100 +BVA C21 C20 DOUBLE y 1.385 0.0100 1.385 0.0100 +BVA O8 N13 SINGLE n 1.223 0.0133 1.223 0.0133 +BVA C17 H17 SINGLE n 1.085 0.0150 0.942 0.0169 +BVA C19 H19 SINGLE n 1.085 0.0150 0.944 0.0170 +BVA C21 H21 SINGLE n 1.085 0.0150 0.942 0.0169 +BVA C20 H20 SINGLE n 1.085 0.0150 0.943 0.0175 +BVA C18 H18 SINGLE n 1.085 0.0150 0.943 0.0175 +BVA O9 HO9 SINGLE n 0.972 0.0180 0.866 0.0200 +BVA O11 HO11 SINGLE n 0.972 0.0180 0.866 0.0200 +BVA O12 HO12 SINGLE n 0.972 0.0180 0.866 0.0200 +BVA N13 HN13 SINGLE n 1.013 0.0120 0.877 0.0200 loop_ _chem_comp_angle.comp_id @@ -116,45 +145,45 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BVA HO12 O12 V16 120.000 3.000 -BVA O12 V16 O10 60.000 3.000 -BVA O12 V16 O9 180.000 3.000 -BVA O12 V16 O11 60.000 3.000 -BVA O12 V16 O8 90.000 3.000 -BVA O10 V16 O9 120.000 3.000 -BVA O10 V16 O11 120.000 3.000 -BVA O9 V16 O11 120.000 3.000 -BVA O10 V16 O8 90.000 3.000 -BVA O9 V16 O8 90.000 3.000 -BVA O11 V16 O8 90.000 3.000 -BVA V16 O10 C14 120.000 3.000 -BVA V16 O9 HO9 120.000 3.000 -BVA V16 O11 HO11 120.000 3.000 -BVA V16 O8 N13 120.000 3.000 -BVA O8 N13 HN13 120.000 3.000 -BVA O8 N13 C14 120.000 3.000 -BVA HN13 N13 C14 120.000 3.000 -BVA N13 C14 C15 120.000 3.000 -BVA N13 C14 O10 118.000 3.000 -BVA C15 C14 O10 120.000 3.000 -BVA C14 C15 C17 120.000 3.000 -BVA C14 C15 C21 120.000 3.000 -BVA C17 C15 C21 120.000 3.000 -BVA C15 C17 H17 120.000 3.000 -BVA C15 C17 C18 120.000 3.000 -BVA H17 C17 C18 120.000 3.000 -BVA C15 C21 H21 120.000 3.000 -BVA C15 C21 C20 120.000 3.000 -BVA H21 C21 C20 120.000 3.000 -BVA C21 C20 H20 120.000 3.000 -BVA C21 C20 C19 120.000 3.000 -BVA H20 C20 C19 120.000 3.000 -BVA C20 C19 H19 120.000 3.000 -BVA C20 C19 C18 120.000 3.000 -BVA H19 C19 C18 120.000 3.000 -BVA C19 C18 H18 120.000 3.000 -BVA C19 C18 C17 120.000 3.000 -BVA H18 C18 C17 120.000 3.000 +BVA V16 O8 N13 109.47 5.0 +BVA V16 O9 HO9 109.47 5.0 +BVA V16 O10 C14 109.47 5.0 +BVA V16 O11 HO11 109.47 5.0 +BVA V16 O12 HO12 109.47 5.0 +BVA O10 C14 N13 121.614 1.98 +BVA O10 C14 C15 121.208 1.50 +BVA N13 C14 C15 117.177 1.50 +BVA C15 C17 C18 120.274 1.50 +BVA C15 C17 H17 119.932 1.50 +BVA C18 C17 H17 119.794 1.50 +BVA C18 C19 C20 119.930 1.50 +BVA C18 C19 H19 120.035 1.50 +BVA C20 C19 H19 120.035 1.50 +BVA C15 C21 C20 120.274 1.50 +BVA C15 C21 H21 119.932 1.50 +BVA C20 C21 H21 119.794 1.50 +BVA C19 C20 C21 120.238 1.50 +BVA C19 C20 H20 119.936 1.50 +BVA C21 C20 H20 119.826 1.50 +BVA C17 C18 C19 120.238 1.50 +BVA C17 C18 H18 119.826 1.50 +BVA C19 C18 H18 119.936 1.50 +BVA C14 N13 O8 119.306 3.00 +BVA C14 N13 HN13 120.253 3.00 +BVA O8 N13 HN13 120.441 3.00 +BVA C14 C15 C17 120.478 3.00 +BVA C14 C15 C21 120.478 3.00 +BVA C17 C15 C21 119.045 1.50 +BVA O8 V16 O9 103.81 3.11 +BVA O8 V16 O10 103.81 3.11 +BVA O8 V16 O11 103.81 3.11 +BVA O8 V16 O12 103.81 3.11 +BVA O9 V16 O10 86.69 2.95 +BVA O9 V16 O11 86.69 2.95 +BVA O9 V16 O12 152.13 5.66 +BVA O10 V16 O11 152.13 5.66 +BVA O10 V16 O12 86.69 2.95 +BVA O11 V16 O12 86.69 2.95 loop_ _chem_comp_tor.comp_id @@ -166,60 +195,60 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BVA var_1 HO12 O12 V16 O8 0.000 20.000 1 -BVA var_2 C14 O10 V16 O8 0.000 20.000 1 -BVA var_3 HO9 O9 V16 O8 0.000 20.000 1 -BVA var_4 HO11 O11 V16 O8 0.000 20.000 1 -BVA var_5 N13 O8 V16 O10 0.000 20.000 1 -BVA var_6 V16 O8 N13 C14 0.000 20.000 1 -BVA CONST_1 O8 N13 C14 C15 180.000 0.000 0 -BVA var_7 N13 C14 O10 V16 0.000 20.000 1 -BVA var_8 N13 C14 C15 C21 -2.451 20.000 1 -BVA CONST_2 C14 C15 C17 C18 180.000 0.000 0 -BVA CONST_3 C15 C17 C18 C19 0.000 0.000 0 -BVA CONST_4 C14 C15 C21 C20 180.000 0.000 0 -BVA CONST_5 C15 C21 C20 C19 0.000 0.000 0 -BVA CONST_6 C21 C20 C19 C18 0.000 0.000 0 -BVA CONST_7 C20 C19 C18 C17 0.000 0.000 0 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -BVA chir_01 V16 O8 . O12 cross6 O10 . O9 . O11 +BVA sp2_sp2_1 O10 C14 N13 O8 0.000 5.0 2 +BVA sp2_sp2_2 O10 C14 C15 C17 0.000 5.0 2 +BVA const_0 C14 C15 C17 C18 180.000 0.0 1 +BVA const_1 C15 C17 C18 C19 0.000 0.0 1 +BVA const_2 C18 C19 C20 C21 0.000 0.0 1 +BVA const_3 C17 C18 C19 C20 0.000 0.0 1 +BVA const_4 C14 C15 C21 C20 180.000 0.0 1 +BVA const_5 C19 C20 C21 C15 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -BVA plan-1 C14 0.020 -BVA plan-1 O10 0.020 -BVA plan-1 N13 0.020 -BVA plan-1 C15 0.020 -BVA plan-1 HN13 0.020 -BVA plan-2 C17 0.020 -BVA plan-2 C18 0.020 -BVA plan-2 C15 0.020 -BVA plan-2 H17 0.020 -BVA plan-2 C19 0.020 -BVA plan-2 C21 0.020 -BVA plan-2 C20 0.020 -BVA plan-2 H19 0.020 -BVA plan-2 H21 0.020 -BVA plan-2 H20 0.020 -BVA plan-2 H18 0.020 -BVA plan-2 C14 0.020 -BVA plan-3 N13 0.020 -BVA plan-3 C14 0.020 -BVA plan-3 O8 0.020 +BVA plan-1 C14 0.020 +BVA plan-1 C15 0.020 +BVA plan-1 C17 0.020 +BVA plan-1 C18 0.020 +BVA plan-1 C19 0.020 +BVA plan-1 C20 0.020 +BVA plan-1 C21 0.020 +BVA plan-1 H17 0.020 +BVA plan-1 H18 0.020 +BVA plan-1 H19 0.020 +BVA plan-1 H20 0.020 +BVA plan-1 H21 0.020 +BVA plan-2 C14 0.020 +BVA plan-2 C15 0.020 +BVA plan-2 N13 0.020 +BVA plan-2 O10 0.020 +BVA plan-3 C14 0.020 BVA plan-3 HN13 0.020 +BVA plan-3 N13 0.020 +BVA plan-3 O8 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +BVA ring-1 C17 YES +BVA ring-1 C19 YES +BVA ring-1 C21 YES +BVA ring-1 C20 YES +BVA ring-1 C18 YES +BVA ring-1 C15 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BVA acedrg 311 'dictionary generator' +BVA 'acedrg_database' 12 'data source' +BVA rdkit 2019.09.1 'Chemoinformatics tool' +BVA servalcat 0.4.93 'optimization tool' +BVA metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/BVQ.cif b/b/BVQ.cif new file mode 100644 index 000000000..299c140a1 --- /dev/null +++ b/b/BVQ.cif @@ -0,0 +1,1214 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +BVQ BVQ NORPSEUDO-B12 NON-POLYMER 169 88 . + +data_comp_BVQ +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +BVQ CO CO CO CO 1.00 2.940 -54.689 -16.271 +BVQ P P P P 0 10.296 -59.969 -20.878 +BVQ C1 C1 C CT 0 5.182 -52.816 -16.560 +BVQ C2 C2 C CT 0 5.592 -51.402 -15.829 +BVQ O2 O2 O O2 0 10.767 -58.796 -19.879 +BVQ C3 C3 C CH1 0 5.385 -51.769 -14.304 +BVQ O3 O3 O O2 0 9.014 -59.304 -21.581 +BVQ C4 C4 C CR5 0 4.269 -52.817 -14.358 +BVQ O4 O4 O O 0 11.374 -60.172 -21.889 +BVQ C5 C5 C C 0 3.351 -53.161 -13.349 +BVQ O5 O5 O OP -1 9.806 -61.171 -20.141 +BVQ C6 C6 C CR5 0 2.871 -54.493 -13.252 +BVQ C7 C7 C CT 0 2.297 -55.325 -12.074 +BVQ C8 C8 C CH1 0 2.645 -56.767 -12.595 +BVQ C9 C9 C CR5 0 2.497 -56.524 -14.089 +BVQ C10 C10 C C1 0 2.090 -57.486 -14.989 +BVQ C11 C11 C CR5 0 2.037 -57.473 -16.392 +BVQ C12 C12 C CT 0 1.437 -58.604 -17.231 +BVQ C13 C13 C CH1 0 1.761 -58.093 -18.669 +BVQ C14 C14 C CR5 0 2.279 -56.652 -18.483 +BVQ C15 C15 C C 0 2.461 -55.613 -19.466 +BVQ C16 C16 C CR5 0 3.352 -54.490 -19.265 +BVQ C17 C17 C CT 0 4.092 -53.526 -20.239 +BVQ C18 C18 C CH1 0 5.032 -52.697 -19.269 +BVQ C19 C19 C CH1 0 4.357 -52.824 -17.874 +BVQ N1B N1B N NR5 0 12.748 -56.648 -18.356 +BVQ C1P C1P C CH2 0 7.814 -57.891 -23.119 +BVQ C1R C1R C CH1 0 11.557 -56.940 -17.557 +BVQ C20 C20 C CH3 0 6.175 -53.991 -16.564 +BVQ N21 N21 N NRD5 1 4.198 -53.325 -15.570 +BVQ N22 N22 N NRD5 1 2.779 -55.248 -14.407 +BVQ N23 N23 N NRD5 -1 2.479 -56.412 -17.138 +BVQ N24 N24 N NRD5 1 3.585 -54.085 -18.035 +BVQ C25 C25 C CH3 0 7.028 -50.954 -16.186 +BVQ C26 C26 C CH2 0 4.630 -50.180 -16.119 +BVQ C27 C27 C C 0 4.978 -48.798 -15.572 +BVQ O28 O28 O O 0 4.673 -48.496 -14.412 +BVQ N29 N29 N NH2 0 5.565 -47.911 -16.376 +BVQ C2B C2B C CR15 0 12.752 -56.198 -19.636 +BVQ C2P C2P C CH2 0 9.142 -58.194 -22.470 +BVQ C2R C2R C CH1 0 11.150 -58.408 -17.481 +BVQ C30 C30 C CH2 0 6.551 -52.269 -13.388 +BVQ C31 C31 C CH2 0 7.277 -51.213 -12.538 +BVQ C32 C32 C C 0 8.702 -51.587 -12.175 +BVQ N33 N33 N NH2 0 8.931 -52.173 -11.005 +BVQ O34 O34 O O 0 9.617 -51.342 -12.970 +BVQ C35 C35 C CH3 0 3.011 -52.114 -12.291 +BVQ C36 C36 C CH3 0 2.946 -55.020 -10.701 +BVQ C37 C37 C CH2 0 0.725 -55.265 -11.944 +BVQ C38 C38 C C 0 0.041 -53.937 -11.667 +BVQ O39 O39 O O 0 -0.259 -53.212 -12.622 +BVQ N3B N3B N NRD5 0 13.947 -56.009 -20.131 +BVQ C3R C3R C CH1 0 10.131 -58.533 -18.629 +BVQ N40 N40 N NH2 0 -0.224 -53.580 -10.411 +BVQ C41 C41 C CH2 0 4.048 -57.395 -12.341 +BVQ C42 C42 C CH2 0 4.145 -58.926 -12.431 +BVQ C43 C43 C C 0 5.547 -59.439 -12.700 +BVQ O44 O44 O O 0 5.935 -59.572 -13.867 +BVQ N45 N45 N NH2 0 6.325 -59.732 -11.665 +BVQ C46 C46 C CH3 0 -0.094 -58.642 -17.023 +BVQ C47 C47 C CH3 0 2.009 -59.981 -16.804 +BVQ C48 C48 C CH2 0 2.629 -58.937 -19.650 +BVQ C49 C49 C CH2 0 4.158 -58.965 -19.508 +BVQ N4B N4B N NRD6 0 16.161 -56.307 -19.200 +BVQ C4R C4R C CH1 0 9.459 -57.154 -18.671 +BVQ C50 C50 C C 0 4.847 -59.931 -20.457 +BVQ O51 O51 O O 0 4.796 -59.731 -21.677 +BVQ N52 N52 N NH2 0 5.506 -60.969 -19.952 +BVQ C53 C53 C CH3 0 1.724 -55.729 -20.804 +BVQ C54 C54 C CH3 0 3.050 -52.623 -20.963 +BVQ C55 C55 C CH2 0 4.937 -54.266 -21.325 +BVQ C56 C56 C CH2 0 5.763 -55.499 -20.910 +BVQ C57 C57 C C 0 6.807 -55.954 -21.911 +BVQ O58 O58 O O 0 7.603 -55.136 -22.406 +BVQ N59 N59 N NH1 0 6.857 -57.269 -22.202 +BVQ C5B C5B C CR16 0 16.753 -56.691 -18.082 +BVQ C5R C5R C CH2 0 8.148 -56.990 -17.928 +BVQ C60 C60 C CH2 0 5.474 -51.264 -19.676 +BVQ C61 C61 C C 0 6.592 -51.201 -20.708 +BVQ N62 N62 N NH2 0 6.269 -50.919 -21.970 +BVQ O63 O63 O O 0 7.762 -51.407 -20.367 +BVQ N6B N6B N NRD6 0 16.195 -57.099 -16.936 +BVQ O6R O6R O O2 0 10.427 -56.247 -18.097 +BVQ N7A N7A N NH2 0 14.330 -57.563 -15.685 +BVQ C7B C7B C CR6 0 14.843 -57.148 -16.847 +BVQ O7R O7R O OH1 0 12.249 -59.287 -17.628 +BVQ C8B C8B C CR56 0 14.086 -56.755 -17.991 +BVQ O8R O8R O OH1 0 7.133 -57.871 -18.376 +BVQ C9B C9B C CR56 0 14.816 -56.351 -19.124 +BVQ H3 H3 H H 0 4.992 -50.985 -13.864 +BVQ H8 H8 H H 0 1.951 -57.416 -12.304 +BVQ H10 H10 H H 0 1.766 -58.268 -14.574 +BVQ H13 H13 H H 0 0.896 -57.947 -19.133 +BVQ H18 H18 H H 0 5.876 -53.210 -19.176 +BVQ H19 H19 H H 0 3.705 -52.090 -17.808 +BVQ H1P H1P H H 0 7.424 -58.724 -23.456 +BVQ H1PA H1PA H H 0 7.954 -57.295 -23.883 +BVQ H1R H1R H H 0 11.704 -56.601 -16.635 +BVQ H20 H20 H H 0 5.743 -54.808 -16.878 +BVQ H20A H20A H H 0 6.514 -54.152 -15.669 +BVQ H20B H20B H H 0 6.928 -53.788 -17.151 +BVQ H25 H25 H H 0 7.059 -50.627 -17.101 +BVQ H25A H25A H H 0 7.647 -51.699 -16.100 +BVQ H25B H25B H H 0 7.316 -50.243 -15.585 +BVQ H26 H26 H H 0 3.724 -50.410 -15.791 +BVQ H26A H26A H H 0 4.548 -50.079 -17.098 +BVQ HN29 HN29 H H 0 5.766 -47.102 -16.072 +BVQ HN2A HN2A H H 0 5.762 -48.120 -17.219 +BVQ H2B H2B H H 0 11.967 -56.036 -20.131 +BVQ H2P H2P H H 0 9.807 -58.405 -23.164 +BVQ H2PA H2PA H H 0 9.453 -57.407 -21.968 +BVQ H2R H2R H H 0 10.687 -58.580 -16.620 +BVQ H30 H30 H H 0 7.219 -52.727 -13.945 +BVQ H30A H30A H H 0 6.188 -52.945 -12.770 +BVQ H31 H31 H H 0 6.773 -51.072 -11.723 +BVQ H31A H31A H H 0 7.295 -50.374 -13.022 +BVQ HN33 HN33 H H 0 9.763 -52.391 -10.785 +BVQ HN3A HN3A H H 0 8.274 -52.356 -10.433 +BVQ H35 H35 H H 0 2.893 -51.250 -12.715 +BVQ H35A H35A H H 0 3.733 -52.061 -11.646 +BVQ H35B H35B H H 0 2.191 -52.354 -11.836 +BVQ H36 H36 H H 0 2.807 -55.773 -10.093 +BVQ H36A H36A H H 0 2.542 -54.224 -10.308 +BVQ H36B H36B H H 0 3.903 -54.865 -10.816 +BVQ H37 H37 H H 0 0.458 -55.880 -11.241 +BVQ H37A H37A H H 0 0.337 -55.606 -12.766 +BVQ H3R H3R H H 0 9.480 -59.241 -18.411 +BVQ HN40 HN40 H H 0 -0.627 -52.806 -10.247 +BVQ HN4A HN4A H H 0 0.000 -54.109 -9.732 +BVQ H41 H41 H H 0 4.358 -57.139 -11.448 +BVQ H41A H41A H H 0 4.685 -57.007 -12.988 +BVQ H42 H42 H H 0 3.563 -59.242 -13.137 +BVQ H42A H42A H H 0 3.829 -59.306 -11.598 +BVQ HN45 HN45 H H 0 7.146 -60.036 -11.812 +BVQ HN4B HN4B H H 0 6.048 -59.632 -10.825 +BVQ H46 H46 H H 0 -0.497 -59.296 -17.630 +BVQ H46A H46A H H 0 -0.473 -57.758 -17.201 +BVQ H46B H46B H H 0 -0.298 -58.893 -16.099 +BVQ H47 H47 H H 0 1.709 -60.207 -15.901 +BVQ H47A H47A H H 0 2.984 -59.946 -16.813 +BVQ H47B H47B H H 0 1.705 -60.675 -17.422 +BVQ H48 H48 H H 0 2.433 -58.621 -20.559 +BVQ H48A H48A H H 0 2.312 -59.868 -19.615 +BVQ H49 H49 H H 0 4.382 -59.201 -18.598 +BVQ H49A H49A H H 0 4.500 -58.078 -19.672 +BVQ H4R H4R H H 0 9.312 -56.901 -19.618 +BVQ HN52 HN52 H H 0 5.910 -61.533 -20.505 +BVQ HN5A HN5A H H 0 5.558 -61.119 -19.077 +BVQ H53 H53 H H 0 1.201 -56.542 -20.845 +BVQ H53A H53A H H 0 2.366 -55.731 -21.529 +BVQ H53B H53B H H 0 1.127 -54.972 -20.905 +BVQ H54 H54 H H 0 3.501 -51.994 -21.557 +BVQ H54A H54A H H 0 2.529 -52.126 -20.303 +BVQ H54B H54B H H 0 2.450 -53.163 -21.496 +BVQ H55 H55 H H 0 5.550 -53.620 -21.730 +BVQ H55A H55A H H 0 4.333 -54.557 -22.037 +BVQ H56 H56 H H 0 5.150 -56.226 -20.748 +BVQ H56A H56A H H 0 6.209 -55.315 -20.073 +BVQ HN59 HN59 H H 0 6.290 -57.824 -21.833 +BVQ H5B H5B H H 0 17.706 -56.674 -18.092 +BVQ H5R H5R H H 0 7.843 -56.070 -18.042 +BVQ H5RA H5RA H H 0 8.302 -57.136 -16.972 +BVQ H60 H60 H H 0 5.786 -50.801 -18.887 +BVQ H60A H60A H H 0 4.710 -50.760 -20.002 +BVQ HN62 HN62 H H 0 6.903 -50.878 -22.590 +BVQ HN6A HN6A H H 0 5.424 -50.769 -22.203 +BVQ HN7A HN7A H H 0 14.873 -57.782 -15.025 +BVQ HN7B HN7B H H 0 13.472 -57.632 -15.553 +BVQ HO7R HO7R H H 0 12.022 -60.077 -17.451 +BVQ HO8R HO8R H H 0 6.447 -57.749 -17.898 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +BVQ P P(OC[5])(OC)(O)2 +BVQ C1 C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5])(CH3){2|C<3>,2|H<1>,3|C<4>} +BVQ C2 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +BVQ O2 O(C[5]C[5]2H)(PO3) +BVQ C3 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){2|C<4>} +BVQ O3 O(CCHH)(PO3) +BVQ C4 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){4|C<4>} +BVQ O4 O(PO3) +BVQ C5 C(C[5]C[5]N[5])2(CH3) +BVQ O5 O(PO3) +BVQ C6 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){1|C<3>,1|C<4>,1|H<1>} +BVQ C7 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +BVQ C8 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +BVQ C9 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]H){1|C<3>,2|C<4>} +BVQ C10 C(C[5]C[5]N[5])2(H) +BVQ C11 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>,1|H<1>} +BVQ C12 C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)2{1|C<3>} +BVQ C13 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +BVQ C14 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){1|C<3>,2|C<4>} +BVQ C15 C(C[5]C[5]N[5])2(CH3) +BVQ C16 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){2|C<4>,2|H<1>} +BVQ C17 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<4>,1|H<1>} +BVQ C18 C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H){1|C<3>,1|N<2>,2|C<4>} +BVQ C19 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(N[5]C[5])(H){2|C<3>,5|C<4>} +BVQ N1B N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|N<3>,1|O<2>,2|C<4>,2|N<2>} +BVQ C1P C(CHHO)(NCH)(H)2 +BVQ C1R C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>,3|H<1>} +BVQ C20 C(C[5]C[5]2N[5])(H)3 +BVQ N21 N[5](C[5]C[5]2C)(C[5]C[5]C){1|N<2>,2|H<1>,4|C<4>} +BVQ N22 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +BVQ N23 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +BVQ N24 N[5](C[5]C[5]2H)(C[5]C[5]C){1|H<1>,1|N<2>,5|C<4>} +BVQ C25 C(C[5]C[5]2C)(H)3 +BVQ C26 C(C[5]C[5]2C)(CNO)(H)2 +BVQ C27 C(CC[5]HH)(NHH)(O) +BVQ O28 O(CCN) +BVQ N29 N(CCO)(H)2 +BVQ C2B C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +BVQ C2P C(CHHN)(OP)(H)2 +BVQ C2R C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +BVQ C30 C(C[5]C[5]2H)(CCHH)(H)2 +BVQ C31 C(CC[5]HH)(CNO)(H)2 +BVQ C32 C(CCHH)(NHH)(O) +BVQ N33 N(CCO)(H)2 +BVQ O34 O(CCN) +BVQ C35 C(CC[5]2)(H)3 +BVQ C36 C(C[5]C[5]2C)(H)3 +BVQ C37 C(C[5]C[5]2C)(CNO)(H)2 +BVQ C38 C(CC[5]HH)(NHH)(O) +BVQ O39 O(CCN) +BVQ N3B N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|C<4>,2|C<3>} +BVQ C3R C[5](C[5]C[5]HO)(C[5]O[5]CH)(OP)(H){1|H<1>,1|N<3>} +BVQ N40 N(CCO)(H)2 +BVQ C41 C(C[5]C[5]2H)(CCHH)(H)2 +BVQ C42 C(CC[5]HH)(CNO)(H)2 +BVQ C43 C(CCHH)(NHH)(O) +BVQ O44 O(CCN) +BVQ N45 N(CCO)(H)2 +BVQ C46 C(C[5]C[5]2C)(H)3 +BVQ C47 C(C[5]C[5]2C)(H)3 +BVQ C48 C(C[5]C[5]2H)(CCHH)(H)2 +BVQ C49 C(CC[5]HH)(CNO)(H)2 +BVQ N4B N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|N<3>,2|C<3>} +BVQ C4R C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +BVQ C50 C(CCHH)(NHH)(O) +BVQ O51 O(CCN) +BVQ N52 N(CCO)(H)2 +BVQ C53 C(CC[5]2)(H)3 +BVQ C54 C(C[5]C[5]2C)(H)3 +BVQ C55 C(C[5]C[5]2C)(CCHH)(H)2 +BVQ C56 C(CC[5]HH)(CNO)(H)2 +BVQ C57 C(CCHH)(NCH)(O) +BVQ O58 O(CCN) +BVQ N59 N(CCHH)(CCO)(H) +BVQ C5B C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,1|N<2>,1|N<3>} +BVQ C5R C(C[5]C[5]O[5]H)(OH)(H)2 +BVQ C60 C(C[5]C[5]2H)(CNO)(H)2 +BVQ C61 C(CC[5]HH)(NHH)(O) +BVQ N62 N(CCO)(H)2 +BVQ O63 O(CCN) +BVQ N6B N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<3>} +BVQ O6R O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +BVQ N7A N(C[6a]C[5a,6a]N[6a])(H)2 +BVQ C7B C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|C<4>,1|H<1>,2|N<2>} +BVQ O7R O(C[5]C[5]2H)(H) +BVQ C8B C[5a,6a](C[5a,6a]N[5a]N[6a])(N[5a]C[5a]C[5])(C[6a]N[6a]N){1|C<3>,1|C<4>,1|O<2>,2|H<1>} +BVQ O8R O(CC[5]HH)(H) +BVQ C9B C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,2|H<1>} +BVQ H3 H(C[5]C[5]2C) +BVQ H8 H(C[5]C[5]2C) +BVQ H10 H(CC[5]2) +BVQ H13 H(C[5]C[5]2C) +BVQ H18 H(C[5]C[5]2C) +BVQ H19 H(C[5]C[5]2N[5]) +BVQ H1P H(CCHN) +BVQ H1PA H(CCHN) +BVQ H1R H(C[5]N[5a]C[5]O[5]) +BVQ H20 H(CC[5]HH) +BVQ H20A H(CC[5]HH) +BVQ H20B H(CC[5]HH) +BVQ H25 H(CC[5]HH) +BVQ H25A H(CC[5]HH) +BVQ H25B H(CC[5]HH) +BVQ H26 H(CC[5]CH) +BVQ H26A H(CC[5]CH) +BVQ HN29 H(NCH) +BVQ HN2A H(NCH) +BVQ H2B H(C[5a]N[5a]2) +BVQ H2P H(CCHO) +BVQ H2PA H(CCHO) +BVQ H2R H(C[5]C[5]2O) +BVQ H30 H(CC[5]CH) +BVQ H30A H(CC[5]CH) +BVQ H31 H(CCCH) +BVQ H31A H(CCCH) +BVQ HN33 H(NCH) +BVQ HN3A H(NCH) +BVQ H35 H(CCHH) +BVQ H35A H(CCHH) +BVQ H35B H(CCHH) +BVQ H36 H(CC[5]HH) +BVQ H36A H(CC[5]HH) +BVQ H36B H(CC[5]HH) +BVQ H37 H(CC[5]CH) +BVQ H37A H(CC[5]CH) +BVQ H3R H(C[5]C[5]2O) +BVQ HN40 H(NCH) +BVQ HN4A H(NCH) +BVQ H41 H(CC[5]CH) +BVQ H41A H(CC[5]CH) +BVQ H42 H(CCCH) +BVQ H42A H(CCCH) +BVQ HN45 H(NCH) +BVQ HN4B H(NCH) +BVQ H46 H(CC[5]HH) +BVQ H46A H(CC[5]HH) +BVQ H46B H(CC[5]HH) +BVQ H47 H(CC[5]HH) +BVQ H47A H(CC[5]HH) +BVQ H47B H(CC[5]HH) +BVQ H48 H(CC[5]CH) +BVQ H48A H(CC[5]CH) +BVQ H49 H(CCCH) +BVQ H49A H(CCCH) +BVQ H4R H(C[5]C[5]O[5]C) +BVQ HN52 H(NCH) +BVQ HN5A H(NCH) +BVQ H53 H(CCHH) +BVQ H53A H(CCHH) +BVQ H53B H(CCHH) +BVQ H54 H(CC[5]HH) +BVQ H54A H(CC[5]HH) +BVQ H54B H(CC[5]HH) +BVQ H55 H(CC[5]CH) +BVQ H55A H(CC[5]CH) +BVQ H56 H(CCCH) +BVQ H56A H(CCCH) +BVQ HN59 H(NCC) +BVQ H5B H(C[6a]N[6a]2) +BVQ H5R H(CC[5]HO) +BVQ H5RA H(CC[5]HO) +BVQ H60 H(CC[5]CH) +BVQ H60A H(CC[5]CH) +BVQ HN62 H(NCH) +BVQ HN6A H(NCH) +BVQ HN7A H(NC[6a]H) +BVQ HN7B H(NC[6a]H) +BVQ HO7R H(OC[5]) +BVQ HO8R H(OC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +BVQ CO N21 SINGLE n 1.98 0.06 1.98 0.06 +BVQ CO N22 SINGLE n 2.13 0.1 2.13 0.1 +BVQ CO N23 SINGLE n 1.98 0.06 1.98 0.06 +BVQ CO N24 SINGLE n 2.13 0.1 2.13 0.1 +BVQ P O2 SINGLE n 1.607 0.0100 1.607 0.0100 +BVQ P O3 SINGLE n 1.600 0.0131 1.600 0.0131 +BVQ P O4 DOUBLE n 1.491 0.0100 1.491 0.0100 +BVQ P O5 SINGLE n 1.491 0.0100 1.491 0.0100 +BVQ C1 C2 SINGLE n 1.560 0.0175 1.560 0.0175 +BVQ C1 C19 SINGLE n 1.525 0.0100 1.525 0.0100 +BVQ C1 C20 SINGLE n 1.517 0.0100 1.517 0.0100 +BVQ C1 N21 SINGLE n 1.482 0.0104 1.482 0.0104 +BVQ C2 C3 SINGLE n 1.563 0.0100 1.563 0.0100 +BVQ C2 C25 SINGLE n 1.530 0.0100 1.530 0.0100 +BVQ C2 C26 SINGLE n 1.558 0.0100 1.558 0.0100 +BVQ O2 C3R SINGLE n 1.421 0.0119 1.421 0.0119 +BVQ C3 C4 SINGLE n 1.518 0.0114 1.518 0.0114 +BVQ C3 C30 SINGLE n 1.550 0.0100 1.550 0.0100 +BVQ O3 C2P SINGLE n 1.421 0.0188 1.421 0.0188 +BVQ C4 C5 SINGLE n 1.347 0.0200 1.347 0.0200 +BVQ C4 N21 DOUBLE n 1.294 0.0168 1.294 0.0168 +BVQ C5 C6 DOUBLE n 1.347 0.0200 1.347 0.0200 +BVQ C5 C35 SINGLE n 1.518 0.0100 1.518 0.0100 +BVQ C6 C7 SINGLE n 1.524 0.0126 1.524 0.0126 +BVQ C6 N22 SINGLE n 1.357 0.0200 1.357 0.0200 +BVQ C7 C8 SINGLE n 1.555 0.0100 1.555 0.0100 +BVQ C7 C36 SINGLE n 1.535 0.0100 1.535 0.0100 +BVQ C7 C37 SINGLE n 1.562 0.0100 1.562 0.0100 +BVQ C8 C9 SINGLE n 1.518 0.0114 1.518 0.0114 +BVQ C8 C41 SINGLE n 1.544 0.0100 1.544 0.0100 +BVQ C9 C10 SINGLE n 1.369 0.0200 1.369 0.0200 +BVQ C9 N22 DOUBLE n 1.355 0.0191 1.355 0.0191 +BVQ C10 C11 DOUBLE n 1.369 0.0200 1.369 0.0200 +BVQ C11 C12 SINGLE n 1.524 0.0126 1.524 0.0126 +BVQ C11 N23 SINGLE n 1.357 0.0200 1.357 0.0200 +BVQ C12 C13 SINGLE n 1.546 0.0100 1.546 0.0100 +BVQ C12 C46 SINGLE n 1.536 0.0103 1.536 0.0103 +BVQ C12 C47 SINGLE n 1.536 0.0103 1.536 0.0103 +BVQ C13 C14 SINGLE n 1.518 0.0114 1.518 0.0114 +BVQ C13 C48 SINGLE n 1.544 0.0100 1.544 0.0100 +BVQ C14 C15 DOUBLE n 1.347 0.0200 1.347 0.0200 +BVQ C14 N23 SINGLE n 1.357 0.0200 1.357 0.0200 +BVQ C15 C16 SINGLE n 1.347 0.0200 1.347 0.0200 +BVQ C15 C53 SINGLE n 1.518 0.0100 1.518 0.0100 +BVQ C16 C17 SINGLE n 1.524 0.0126 1.524 0.0126 +BVQ C16 N24 DOUBLE n 1.294 0.0168 1.294 0.0168 +BVQ C17 C18 SINGLE n 1.562 0.0100 1.562 0.0100 +BVQ C17 C54 SINGLE n 1.543 0.0100 1.543 0.0100 +BVQ C17 C55 SINGLE n 1.543 0.0100 1.543 0.0100 +BVQ C18 C19 SINGLE n 1.533 0.0142 1.533 0.0142 +BVQ C18 C60 SINGLE n 1.540 0.0100 1.540 0.0100 +BVQ C19 N24 SINGLE n 1.473 0.0164 1.473 0.0164 +BVQ N1B C1R SINGLE n 1.452 0.0111 1.452 0.0111 +BVQ N1B C2B SINGLE y 1.352 0.0114 1.352 0.0114 +BVQ N1B C8B SINGLE y 1.383 0.0120 1.383 0.0120 +BVQ C1P C2P SINGLE n 1.506 0.0200 1.506 0.0200 +BVQ C1P N59 SINGLE n 1.457 0.0150 1.457 0.0150 +BVQ C1R C2R SINGLE n 1.519 0.0100 1.519 0.0100 +BVQ C1R O6R SINGLE n 1.428 0.0100 1.428 0.0100 +BVQ C26 C27 SINGLE n 1.514 0.0112 1.514 0.0112 +BVQ C27 O28 DOUBLE n 1.236 0.0100 1.236 0.0100 +BVQ C27 N29 SINGLE n 1.329 0.0100 1.329 0.0100 +BVQ C2B N3B DOUBLE y 1.311 0.0184 1.311 0.0184 +BVQ C2R C3R SINGLE n 1.531 0.0118 1.531 0.0118 +BVQ C2R O7R SINGLE n 1.412 0.0100 1.412 0.0100 +BVQ C30 C31 SINGLE n 1.533 0.0100 1.533 0.0100 +BVQ C31 C32 SINGLE n 1.515 0.0100 1.515 0.0100 +BVQ C32 N33 SINGLE n 1.325 0.0100 1.325 0.0100 +BVQ C32 O34 DOUBLE n 1.236 0.0100 1.236 0.0100 +BVQ C37 C38 SINGLE n 1.516 0.0100 1.516 0.0100 +BVQ C38 O39 DOUBLE n 1.236 0.0100 1.236 0.0100 +BVQ C38 N40 SINGLE n 1.329 0.0100 1.329 0.0100 +BVQ N3B C9B SINGLE y 1.375 0.0100 1.375 0.0100 +BVQ C3R C4R SINGLE n 1.527 0.0114 1.527 0.0114 +BVQ C41 C42 SINGLE n 1.533 0.0100 1.533 0.0100 +BVQ C42 C43 SINGLE n 1.515 0.0100 1.515 0.0100 +BVQ C43 O44 DOUBLE n 1.236 0.0100 1.236 0.0100 +BVQ C43 N45 SINGLE n 1.325 0.0100 1.325 0.0100 +BVQ C48 C49 SINGLE n 1.533 0.0100 1.533 0.0100 +BVQ C49 C50 SINGLE n 1.515 0.0100 1.515 0.0100 +BVQ N4B C5B SINGLE y 1.325 0.0100 1.325 0.0100 +BVQ N4B C9B DOUBLE y 1.348 0.0102 1.348 0.0102 +BVQ C4R C5R SINGLE n 1.511 0.0100 1.511 0.0100 +BVQ C4R O6R SINGLE n 1.444 0.0100 1.444 0.0100 +BVQ C50 O51 DOUBLE n 1.236 0.0100 1.236 0.0100 +BVQ C50 N52 SINGLE n 1.325 0.0100 1.325 0.0100 +BVQ C55 C56 SINGLE n 1.533 0.0100 1.533 0.0100 +BVQ C56 C57 SINGLE n 1.510 0.0100 1.510 0.0100 +BVQ C57 O58 DOUBLE n 1.234 0.0183 1.234 0.0183 +BVQ C57 N59 SINGLE n 1.338 0.0100 1.338 0.0100 +BVQ C5B N6B DOUBLE y 1.341 0.0109 1.341 0.0109 +BVQ C5R O8R SINGLE n 1.418 0.0110 1.418 0.0110 +BVQ C60 C61 SINGLE n 1.520 0.0100 1.520 0.0100 +BVQ C61 N62 SINGLE n 1.329 0.0100 1.329 0.0100 +BVQ C61 O63 DOUBLE n 1.236 0.0100 1.236 0.0100 +BVQ N6B C7B SINGLE y 1.355 0.0110 1.355 0.0110 +BVQ N7A C7B SINGLE n 1.333 0.0108 1.333 0.0108 +BVQ C7B C8B DOUBLE y 1.416 0.0115 1.416 0.0115 +BVQ C8B C9B SINGLE y 1.404 0.0110 1.404 0.0110 +BVQ C3 H3 SINGLE n 1.092 0.0100 0.985 0.0144 +BVQ C8 H8 SINGLE n 1.092 0.0100 0.993 0.0100 +BVQ C10 H10 SINGLE n 1.085 0.0150 0.943 0.0200 +BVQ C13 H13 SINGLE n 1.092 0.0100 0.993 0.0100 +BVQ C18 H18 SINGLE n 1.092 0.0100 0.995 0.0100 +BVQ C19 H19 SINGLE n 1.092 0.0100 0.988 0.0162 +BVQ C1P H1P SINGLE n 1.092 0.0100 0.979 0.0175 +BVQ C1P H1PA SINGLE n 1.092 0.0100 0.979 0.0175 +BVQ C1R H1R SINGLE n 1.092 0.0100 0.994 0.0114 +BVQ C20 H20 SINGLE n 1.092 0.0100 0.976 0.0200 +BVQ C20 H20A SINGLE n 1.092 0.0100 0.976 0.0200 +BVQ C20 H20B SINGLE n 1.092 0.0100 0.976 0.0200 +BVQ C25 H25 SINGLE n 1.092 0.0100 0.974 0.0132 +BVQ C25 H25A SINGLE n 1.092 0.0100 0.974 0.0132 +BVQ C25 H25B SINGLE n 1.092 0.0100 0.974 0.0132 +BVQ C26 H26 SINGLE n 1.092 0.0100 0.990 0.0100 +BVQ C26 H26A SINGLE n 1.092 0.0100 0.990 0.0100 +BVQ N29 HN29 SINGLE n 1.013 0.0120 0.887 0.0200 +BVQ N29 HN2A SINGLE n 1.013 0.0120 0.887 0.0200 +BVQ C2B H2B SINGLE n 1.085 0.0150 0.942 0.0168 +BVQ C2P H2P SINGLE n 1.092 0.0100 0.984 0.0151 +BVQ C2P H2PA SINGLE n 1.092 0.0100 0.984 0.0151 +BVQ C2R H2R SINGLE n 1.092 0.0100 0.991 0.0200 +BVQ C30 H30 SINGLE n 1.092 0.0100 0.985 0.0191 +BVQ C30 H30A SINGLE n 1.092 0.0100 0.985 0.0191 +BVQ C31 H31 SINGLE n 1.092 0.0100 0.968 0.0146 +BVQ C31 H31A SINGLE n 1.092 0.0100 0.968 0.0146 +BVQ N33 HN33 SINGLE n 1.013 0.0120 0.887 0.0200 +BVQ N33 HN3A SINGLE n 1.013 0.0120 0.887 0.0200 +BVQ C35 H35 SINGLE n 1.092 0.0100 0.970 0.0100 +BVQ C35 H35A SINGLE n 1.092 0.0100 0.970 0.0100 +BVQ C35 H35B SINGLE n 1.092 0.0100 0.970 0.0100 +BVQ C36 H36 SINGLE n 1.092 0.0100 0.976 0.0200 +BVQ C36 H36A SINGLE n 1.092 0.0100 0.976 0.0200 +BVQ C36 H36B SINGLE n 1.092 0.0100 0.976 0.0200 +BVQ C37 H37 SINGLE n 1.092 0.0100 0.970 0.0132 +BVQ C37 H37A SINGLE n 1.092 0.0100 0.970 0.0132 +BVQ C3R H3R SINGLE n 1.092 0.0100 0.986 0.0150 +BVQ N40 HN40 SINGLE n 1.013 0.0120 0.887 0.0200 +BVQ N40 HN4A SINGLE n 1.013 0.0120 0.887 0.0200 +BVQ C41 H41 SINGLE n 1.092 0.0100 0.985 0.0191 +BVQ C41 H41A SINGLE n 1.092 0.0100 0.985 0.0191 +BVQ C42 H42 SINGLE n 1.092 0.0100 0.968 0.0146 +BVQ C42 H42A SINGLE n 1.092 0.0100 0.968 0.0146 +BVQ N45 HN45 SINGLE n 1.013 0.0120 0.887 0.0200 +BVQ N45 HN4B SINGLE n 1.013 0.0120 0.887 0.0200 +BVQ C46 H46 SINGLE n 1.092 0.0100 0.976 0.0200 +BVQ C46 H46A SINGLE n 1.092 0.0100 0.976 0.0200 +BVQ C46 H46B SINGLE n 1.092 0.0100 0.976 0.0200 +BVQ C47 H47 SINGLE n 1.092 0.0100 0.976 0.0200 +BVQ C47 H47A SINGLE n 1.092 0.0100 0.976 0.0200 +BVQ C47 H47B SINGLE n 1.092 0.0100 0.976 0.0200 +BVQ C48 H48 SINGLE n 1.092 0.0100 0.985 0.0191 +BVQ C48 H48A SINGLE n 1.092 0.0100 0.985 0.0191 +BVQ C49 H49 SINGLE n 1.092 0.0100 0.968 0.0146 +BVQ C49 H49A SINGLE n 1.092 0.0100 0.968 0.0146 +BVQ C4R H4R SINGLE n 1.092 0.0100 0.990 0.0200 +BVQ N52 HN52 SINGLE n 1.013 0.0120 0.887 0.0200 +BVQ N52 HN5A SINGLE n 1.013 0.0120 0.887 0.0200 +BVQ C53 H53 SINGLE n 1.092 0.0100 0.970 0.0100 +BVQ C53 H53A SINGLE n 1.092 0.0100 0.970 0.0100 +BVQ C53 H53B SINGLE n 1.092 0.0100 0.970 0.0100 +BVQ C54 H54 SINGLE n 1.092 0.0100 0.976 0.0200 +BVQ C54 H54A SINGLE n 1.092 0.0100 0.976 0.0200 +BVQ C54 H54B SINGLE n 1.092 0.0100 0.976 0.0200 +BVQ C55 H55 SINGLE n 1.092 0.0100 0.978 0.0105 +BVQ C55 H55A SINGLE n 1.092 0.0100 0.978 0.0105 +BVQ C56 H56 SINGLE n 1.092 0.0100 0.968 0.0146 +BVQ C56 H56A SINGLE n 1.092 0.0100 0.968 0.0146 +BVQ N59 HN59 SINGLE n 1.013 0.0120 0.874 0.0200 +BVQ C5B H5B SINGLE n 1.085 0.0150 0.954 0.0200 +BVQ C5R H5R SINGLE n 1.092 0.0100 0.979 0.0200 +BVQ C5R H5RA SINGLE n 1.092 0.0100 0.979 0.0200 +BVQ C60 H60 SINGLE n 1.092 0.0100 0.975 0.0153 +BVQ C60 H60A SINGLE n 1.092 0.0100 0.975 0.0153 +BVQ N62 HN62 SINGLE n 1.013 0.0120 0.887 0.0200 +BVQ N62 HN6A SINGLE n 1.013 0.0120 0.887 0.0200 +BVQ N7A HN7A SINGLE n 1.013 0.0120 0.880 0.0200 +BVQ N7A HN7B SINGLE n 1.013 0.0120 0.880 0.0200 +BVQ O7R HO7R SINGLE n 0.972 0.0180 0.839 0.0200 +BVQ O8R HO8R SINGLE n 0.972 0.0180 0.846 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +BVQ CO N21 C1 125.9360 5.0 +BVQ CO N21 C4 125.9360 5.0 +BVQ CO N22 C6 125.6290 5.0 +BVQ CO N22 C9 125.6290 5.0 +BVQ CO N23 C11 125.6290 5.0 +BVQ CO N23 C14 125.6290 5.0 +BVQ CO N24 C16 125.9360 5.0 +BVQ CO N24 C19 125.9360 5.0 +BVQ O2 P O3 100.661 3.00 +BVQ O2 P O4 109.493 3.00 +BVQ O2 P O5 109.493 3.00 +BVQ O3 P O4 108.008 3.00 +BVQ O3 P O5 108.008 3.00 +BVQ O4 P O5 118.304 1.50 +BVQ C2 C1 C19 114.334 3.00 +BVQ C2 C1 C20 113.530 3.00 +BVQ C2 C1 N21 104.755 3.00 +BVQ C19 C1 C20 111.229 3.00 +BVQ C19 C1 N21 108.813 3.00 +BVQ C20 C1 N21 110.055 3.00 +BVQ C1 C2 C3 104.595 3.00 +BVQ C1 C2 C25 113.530 3.00 +BVQ C1 C2 C26 113.530 3.00 +BVQ C3 C2 C25 114.132 1.50 +BVQ C3 C2 C26 107.144 1.50 +BVQ C25 C2 C26 110.191 1.50 +BVQ P O2 C3R 121.082 1.50 +BVQ C2 C3 C4 103.889 3.00 +BVQ C2 C3 C30 118.950 1.50 +BVQ C2 C3 H3 108.277 1.50 +BVQ C4 C3 C30 111.549 3.00 +BVQ C4 C3 H3 111.033 3.00 +BVQ C30 C3 H3 109.515 1.50 +BVQ P O3 C2P 119.008 2.40 +BVQ C3 C4 C5 124.518 3.00 +BVQ C3 C4 N21 112.289 2.95 +BVQ C5 C4 N21 123.194 3.00 +BVQ C4 C5 C6 122.150 3.00 +BVQ C4 C5 C35 118.925 1.50 +BVQ C6 C5 C35 118.925 1.50 +BVQ C5 C6 C7 124.721 3.00 +BVQ C5 C6 N22 123.098 1.50 +BVQ C7 C6 N22 112.181 1.50 +BVQ C6 C7 C8 103.889 3.00 +BVQ C6 C7 C36 110.864 1.70 +BVQ C6 C7 C37 111.549 3.00 +BVQ C8 C7 C36 111.605 1.50 +BVQ C8 C7 C37 106.147 3.00 +BVQ C36 C7 C37 110.778 1.50 +BVQ C7 C8 C9 103.889 3.00 +BVQ C7 C8 C41 114.479 1.67 +BVQ C7 C8 H8 110.439 1.50 +BVQ C9 C8 C41 111.549 3.00 +BVQ C9 C8 H8 111.033 3.00 +BVQ C41 C8 H8 109.515 1.50 +BVQ C8 C9 C10 123.392 3.00 +BVQ C8 C9 N22 113.183 1.78 +BVQ C10 C9 N22 123.425 3.00 +BVQ C9 C10 C11 124.283 3.00 +BVQ C9 C10 H10 117.859 2.75 +BVQ C11 C10 H10 117.859 2.75 +BVQ C10 C11 C12 122.652 2.57 +BVQ C10 C11 N23 123.534 3.00 +BVQ C12 C11 N23 113.814 1.50 +BVQ C11 C12 C13 103.889 3.00 +BVQ C11 C12 C46 110.864 1.70 +BVQ C11 C12 C47 110.864 1.70 +BVQ C13 C12 C46 112.404 3.00 +BVQ C13 C12 C47 112.404 3.00 +BVQ C46 C12 C47 109.315 1.50 +BVQ C12 C13 C14 103.889 3.00 +BVQ C12 C13 C48 115.886 3.00 +BVQ C12 C13 H13 110.273 1.50 +BVQ C14 C13 C48 111.549 3.00 +BVQ C14 C13 H13 111.033 3.00 +BVQ C48 C13 H13 109.515 1.50 +BVQ C13 C14 C15 124.895 3.00 +BVQ C13 C14 N23 111.833 1.78 +BVQ C15 C14 N23 123.272 1.50 +BVQ C14 C15 C16 122.150 3.00 +BVQ C14 C15 C53 118.925 1.50 +BVQ C16 C15 C53 118.925 1.50 +BVQ C15 C16 C17 124.518 3.00 +BVQ C15 C16 N24 123.194 3.00 +BVQ C17 C16 N24 112.289 2.95 +BVQ C16 C17 C18 103.889 3.00 +BVQ C16 C17 C54 110.864 1.70 +BVQ C16 C17 C55 111.549 3.00 +BVQ C18 C17 C54 111.996 1.50 +BVQ C18 C17 C55 110.822 1.50 +BVQ C54 C17 C55 109.774 1.50 +BVQ C17 C18 C19 104.595 3.00 +BVQ C17 C18 C60 115.816 1.50 +BVQ C17 C18 H18 107.985 1.50 +BVQ C19 C18 C60 114.226 3.00 +BVQ C19 C18 H18 107.700 2.40 +BVQ C60 C18 H18 108.011 1.50 +BVQ C1 C19 C18 114.334 3.00 +BVQ C1 C19 N24 108.813 3.00 +BVQ C1 C19 H19 108.123 1.50 +BVQ C18 C19 N24 104.755 3.00 +BVQ C18 C19 H19 110.152 2.22 +BVQ N24 C19 H19 110.121 1.50 +BVQ C1R N1B C2B 126.735 3.00 +BVQ C1R N1B C8B 126.632 3.00 +BVQ C2B N1B C8B 106.633 1.50 +BVQ C2P C1P N59 112.176 2.30 +BVQ C2P C1P H1P 109.243 1.50 +BVQ C2P C1P H1PA 109.243 1.50 +BVQ N59 C1P H1P 108.581 1.50 +BVQ N59 C1P H1PA 108.581 1.50 +BVQ H1P C1P H1PA 108.339 3.00 +BVQ N1B C1R C2R 113.836 2.21 +BVQ N1B C1R O6R 108.593 1.50 +BVQ N1B C1R H1R 109.130 1.50 +BVQ C2R C1R O6R 106.114 1.65 +BVQ C2R C1R H1R 109.222 1.50 +BVQ O6R C1R H1R 109.833 2.53 +BVQ C1 C20 H20 109.484 1.50 +BVQ C1 C20 H20A 109.484 1.50 +BVQ C1 C20 H20B 109.484 1.50 +BVQ H20 C20 H20A 109.496 2.13 +BVQ H20 C20 H20B 109.496 2.13 +BVQ H20A C20 H20B 109.496 2.13 +BVQ C1 N21 C4 108.128 3.00 +BVQ C6 N22 C9 108.742 1.50 +BVQ C11 N23 C14 108.742 1.50 +BVQ C16 N24 C19 108.128 3.00 +BVQ C2 C25 H25 109.469 1.50 +BVQ C2 C25 H25A 109.469 1.50 +BVQ C2 C25 H25B 109.469 1.50 +BVQ H25 C25 H25A 109.332 1.58 +BVQ H25 C25 H25B 109.332 1.58 +BVQ H25A C25 H25B 109.332 1.58 +BVQ C2 C26 C27 115.051 1.50 +BVQ C2 C26 H26 108.507 1.50 +BVQ C2 C26 H26A 108.507 1.50 +BVQ C27 C26 H26 108.462 1.50 +BVQ C27 C26 H26A 108.462 1.50 +BVQ H26 C26 H26A 107.490 1.50 +BVQ C26 C27 O28 121.175 2.80 +BVQ C26 C27 N29 116.762 3.00 +BVQ O28 C27 N29 122.063 1.50 +BVQ C27 N29 HN29 119.975 1.50 +BVQ C27 N29 HN2A 119.975 1.50 +BVQ HN29 N29 HN2A 120.050 3.00 +BVQ N1B C2B N3B 112.856 1.50 +BVQ N1B C2B H2B 122.613 3.00 +BVQ N3B C2B H2B 124.531 3.00 +BVQ O3 C2P C1P 109.479 3.00 +BVQ O3 C2P H2P 109.451 1.50 +BVQ O3 C2P H2PA 109.451 1.50 +BVQ C1P C2P H2P 109.671 2.16 +BVQ C1P C2P H2PA 109.671 2.16 +BVQ H2P C2P H2PA 108.575 3.00 +BVQ C1R C2R C3R 101.348 1.50 +BVQ C1R C2R O7R 110.814 3.00 +BVQ C1R C2R H2R 110.342 1.91 +BVQ C3R C2R O7R 112.059 3.00 +BVQ C3R C2R H2R 110.368 2.92 +BVQ O7R C2R H2R 110.904 1.50 +BVQ C3 C30 C31 114.209 3.00 +BVQ C3 C30 H30 108.813 1.50 +BVQ C3 C30 H30A 108.813 1.50 +BVQ C31 C30 H30 108.703 1.50 +BVQ C31 C30 H30A 108.703 1.50 +BVQ H30 C30 H30A 107.711 1.50 +BVQ C30 C31 C32 113.468 3.00 +BVQ C30 C31 H31 108.869 1.50 +BVQ C30 C31 H31A 108.869 1.50 +BVQ C32 C31 H31 108.867 1.50 +BVQ C32 C31 H31A 108.867 1.50 +BVQ H31 C31 H31A 107.930 1.50 +BVQ C31 C32 N33 117.063 2.62 +BVQ C31 C32 O34 120.408 1.50 +BVQ N33 C32 O34 122.527 1.50 +BVQ C32 N33 HN33 119.917 2.87 +BVQ C32 N33 HN3A 119.917 2.87 +BVQ HN33 N33 HN3A 120.165 3.00 +BVQ C5 C35 H35 109.470 1.50 +BVQ C5 C35 H35A 109.470 1.50 +BVQ C5 C35 H35B 109.470 1.50 +BVQ H35 C35 H35A 109.470 1.50 +BVQ H35 C35 H35B 109.470 1.50 +BVQ H35A C35 H35B 109.470 1.50 +BVQ C7 C36 H36 109.463 1.50 +BVQ C7 C36 H36A 109.463 1.50 +BVQ C7 C36 H36B 109.463 1.50 +BVQ H36 C36 H36A 109.332 1.58 +BVQ H36 C36 H36B 109.332 1.58 +BVQ H36A C36 H36B 109.332 1.58 +BVQ C7 C37 C38 115.438 2.39 +BVQ C7 C37 H37 108.418 1.50 +BVQ C7 C37 H37A 108.418 1.50 +BVQ C38 C37 H37 108.462 1.50 +BVQ C38 C37 H37A 108.462 1.50 +BVQ H37 C37 H37A 107.490 1.50 +BVQ C37 C38 O39 121.175 2.80 +BVQ C37 C38 N40 116.762 3.00 +BVQ O39 C38 N40 122.063 1.50 +BVQ C2B N3B C9B 104.187 1.50 +BVQ O2 C3R C2R 111.755 2.80 +BVQ O2 C3R C4R 109.279 2.42 +BVQ O2 C3R H3R 110.576 1.50 +BVQ C2R C3R C4R 102.511 1.50 +BVQ C2R C3R H3R 110.368 2.92 +BVQ C4R C3R H3R 110.726 2.46 +BVQ C38 N40 HN40 119.975 1.50 +BVQ C38 N40 HN4A 119.975 1.50 +BVQ HN40 N40 HN4A 120.050 3.00 +BVQ C8 C41 C42 114.209 3.00 +BVQ C8 C41 H41 108.813 1.50 +BVQ C8 C41 H41A 108.813 1.50 +BVQ C42 C41 H41 108.703 1.50 +BVQ C42 C41 H41A 108.703 1.50 +BVQ H41 C41 H41A 107.711 1.50 +BVQ C41 C42 C43 113.468 3.00 +BVQ C41 C42 H42 108.869 1.50 +BVQ C41 C42 H42A 108.869 1.50 +BVQ C43 C42 H42 108.867 1.50 +BVQ C43 C42 H42A 108.867 1.50 +BVQ H42 C42 H42A 107.930 1.50 +BVQ C42 C43 O44 120.409 1.50 +BVQ C42 C43 N45 117.063 2.62 +BVQ O44 C43 N45 122.527 1.50 +BVQ C43 N45 HN45 119.917 2.87 +BVQ C43 N45 HN4B 119.917 2.87 +BVQ HN45 N45 HN4B 120.165 3.00 +BVQ C12 C46 H46 109.464 1.50 +BVQ C12 C46 H46A 109.464 1.50 +BVQ C12 C46 H46B 109.464 1.50 +BVQ H46 C46 H46A 109.332 1.58 +BVQ H46 C46 H46B 109.332 1.58 +BVQ H46A C46 H46B 109.332 1.58 +BVQ C12 C47 H47 109.464 1.50 +BVQ C12 C47 H47A 109.464 1.50 +BVQ C12 C47 H47B 109.464 1.50 +BVQ H47 C47 H47A 109.332 1.58 +BVQ H47 C47 H47B 109.332 1.58 +BVQ H47A C47 H47B 109.332 1.58 +BVQ C13 C48 C49 114.209 3.00 +BVQ C13 C48 H48 108.813 1.50 +BVQ C13 C48 H48A 108.813 1.50 +BVQ C49 C48 H48 108.703 1.50 +BVQ C49 C48 H48A 108.703 1.50 +BVQ H48 C48 H48A 107.711 1.50 +BVQ C48 C49 C50 113.468 3.00 +BVQ C48 C49 H49 108.869 1.50 +BVQ C48 C49 H49A 108.869 1.50 +BVQ C50 C49 H49 108.867 1.50 +BVQ C50 C49 H49A 108.867 1.50 +BVQ H49 C49 H49A 107.930 1.50 +BVQ C5B N4B C9B 112.777 1.50 +BVQ C3R C4R C5R 114.817 2.32 +BVQ C3R C4R O6R 105.543 1.50 +BVQ C3R C4R H4R 109.150 1.50 +BVQ C5R C4R O6R 109.116 1.52 +BVQ C5R C4R H4R 108.980 1.50 +BVQ O6R C4R H4R 109.120 1.50 +BVQ C49 C50 O51 120.409 1.50 +BVQ C49 C50 N52 117.063 2.62 +BVQ O51 C50 N52 122.527 1.50 +BVQ C50 N52 HN52 119.917 2.87 +BVQ C50 N52 HN5A 119.917 2.87 +BVQ HN52 N52 HN5A 120.165 3.00 +BVQ C15 C53 H53 109.470 1.50 +BVQ C15 C53 H53A 109.470 1.50 +BVQ C15 C53 H53B 109.470 1.50 +BVQ H53 C53 H53A 109.470 1.50 +BVQ H53 C53 H53B 109.470 1.50 +BVQ H53A C53 H53B 109.470 1.50 +BVQ C17 C54 H54 109.463 1.50 +BVQ C17 C54 H54A 109.463 1.50 +BVQ C17 C54 H54B 109.463 1.50 +BVQ H54 C54 H54A 109.332 1.58 +BVQ H54 C54 H54B 109.332 1.58 +BVQ H54A C54 H54B 109.332 1.58 +BVQ C17 C55 C56 115.629 1.50 +BVQ C17 C55 H55 108.531 1.50 +BVQ C17 C55 H55A 108.531 1.50 +BVQ C56 C55 H55 108.376 1.50 +BVQ C56 C55 H55A 108.376 1.50 +BVQ H55 C55 H55A 107.571 1.50 +BVQ C55 C56 C57 113.194 3.00 +BVQ C55 C56 H56 109.494 1.50 +BVQ C55 C56 H56A 109.494 1.50 +BVQ C57 C56 H56 109.407 1.50 +BVQ C57 C56 H56A 109.407 1.50 +BVQ H56 C56 H56A 107.930 1.50 +BVQ C56 C57 O58 121.526 2.07 +BVQ C56 C57 N59 116.443 2.17 +BVQ O58 C57 N59 122.032 1.50 +BVQ C1P N59 C57 123.269 1.50 +BVQ C1P N59 HN59 118.287 3.00 +BVQ C57 N59 HN59 118.444 3.00 +BVQ N4B C5B N6B 129.051 1.50 +BVQ N4B C5B H5B 115.506 1.50 +BVQ N6B C5B H5B 115.443 1.50 +BVQ C4R C5R O8R 111.425 3.00 +BVQ C4R C5R H5R 109.295 2.17 +BVQ C4R C5R H5RA 109.295 2.17 +BVQ O8R C5R H5R 109.289 1.50 +BVQ O8R C5R H5RA 109.289 1.50 +BVQ H5R C5R H5RA 108.243 3.00 +BVQ C18 C60 C61 112.782 3.00 +BVQ C18 C60 H60 108.983 1.50 +BVQ C18 C60 H60A 108.983 1.50 +BVQ C61 C60 H60 108.950 1.50 +BVQ C61 C60 H60A 108.950 1.50 +BVQ H60 C60 H60A 107.658 1.50 +BVQ C60 C61 N62 116.858 1.50 +BVQ C60 C61 O63 120.779 1.50 +BVQ N62 C61 O63 122.364 1.50 +BVQ C61 N62 HN62 119.975 1.50 +BVQ C61 N62 HN6A 119.975 1.50 +BVQ HN62 N62 HN6A 120.050 3.00 +BVQ C5B N6B C7B 118.444 1.50 +BVQ C1R O6R C4R 109.502 2.85 +BVQ C7B N7A HN7A 119.818 3.00 +BVQ C7B N7A HN7B 119.818 3.00 +BVQ HN7A N7A HN7B 120.363 3.00 +BVQ N6B C7B N7A 118.434 1.50 +BVQ N6B C7B C8B 117.791 1.50 +BVQ N7A C7B C8B 123.775 1.50 +BVQ C2R O7R HO7R 109.217 3.00 +BVQ N1B C8B C7B 134.652 2.47 +BVQ N1B C8B C9B 106.834 1.50 +BVQ C7B C8B C9B 118.514 3.00 +BVQ C5R O8R HO8R 109.004 3.00 +BVQ N3B C9B N4B 127.087 1.50 +BVQ N3B C9B C8B 109.490 3.00 +BVQ N4B C9B C8B 123.423 2.83 +BVQ N23 CO N24 90.29 8.58 +BVQ N23 CO N21 108.29 14.37 +BVQ N23 CO N22 90.29 8.58 +BVQ N24 CO N21 90.29 8.58 +BVQ N24 CO N22 176.67 6.02 +BVQ N21 CO N22 90.29 8.58 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +BVQ sp3_sp3_1 C3R O2 P O3 -60.000 10.0 3 +BVQ sp3_sp3_2 C2P O3 P O2 180.000 10.0 3 +BVQ sp2_sp3_1 C5 C6 C7 C36 -60.000 20.0 6 +BVQ sp2_sp2_1 C5 C6 N22 C9 180.000 5.0 1 +BVQ sp3_sp3_3 C36 C7 C8 C41 -60.000 10.0 3 +BVQ sp3_sp3_4 H36 C36 C7 C37 60.000 10.0 3 +BVQ sp3_sp3_5 C38 C37 C7 C36 60.000 10.0 3 +BVQ sp2_sp3_2 C10 C9 C8 C41 -60.000 20.0 6 +BVQ sp3_sp3_6 C42 C41 C8 C7 180.000 10.0 3 +BVQ sp2_sp2_2 C11 C10 C9 C8 180.000 5.0 2 +BVQ sp2_sp2_3 C10 C9 N22 C6 180.000 5.0 1 +BVQ sp2_sp2_4 C9 C10 C11 C12 180.000 5.0 2 +BVQ sp2_sp3_3 C10 C11 C12 C46 60.000 20.0 6 +BVQ sp2_sp2_5 C10 C11 N23 C14 180.000 5.0 1 +BVQ sp3_sp3_7 C46 C12 C13 C48 -60.000 10.0 3 +BVQ sp3_sp3_8 C47 C12 C46 H46 -60.000 10.0 3 +BVQ sp3_sp3_9 C46 C12 C47 H47 -60.000 10.0 3 +BVQ sp2_sp3_4 C15 C14 C13 C48 -60.000 20.0 6 +BVQ sp3_sp3_10 C12 C13 C48 C49 180.000 10.0 3 +BVQ sp2_sp2_6 C13 C14 C15 C53 0.000 5.0 2 +BVQ sp2_sp2_7 C15 C14 N23 C11 180.000 5.0 1 +BVQ sp2_sp2_8 C53 C15 C16 C17 180.000 5.0 2 +BVQ sp2_sp3_5 C14 C15 C53 H53 0.000 20.0 6 +BVQ sp3_sp3_11 C20 C1 C2 C25 -60.000 10.0 3 +BVQ sp3_sp3_12 C20 C1 C19 C18 60.000 10.0 3 +BVQ sp3_sp3_13 C2 C1 C20 H20 180.000 10.0 3 +BVQ sp2_sp3_6 C4 N21 C1 C20 -120.000 20.0 6 +BVQ sp2_sp3_7 C15 C16 C17 C54 -60.000 20.0 6 +BVQ sp2_sp2_9 C15 C16 N24 C19 180.000 5.0 1 +BVQ sp3_sp3_14 C54 C17 C18 C60 -60.000 10.0 3 +BVQ sp3_sp3_15 C55 C17 C54 H54 -60.000 10.0 3 +BVQ sp3_sp3_16 C54 C17 C55 C56 -60.000 10.0 3 +BVQ sp3_sp3_17 C60 C18 C19 C1 60.000 10.0 3 +BVQ sp3_sp3_18 C17 C18 C60 C61 180.000 10.0 3 +BVQ sp2_sp3_8 C16 N24 C19 C1 120.000 20.0 6 +BVQ sp2_sp3_9 C2B N1B C1R C2R 150.000 20.0 6 +BVQ const_0 N3B C2B N1B C1R 180.000 0.0 1 +BVQ const_1 C7B C8B N1B C1R 0.000 0.0 1 +BVQ sp3_sp3_19 N59 C1P C2P O3 180.000 10.0 3 +BVQ sp2_sp3_10 C57 N59 C1P C2P 120.000 20.0 6 +BVQ sp3_sp3_20 N1B C1R C2R O7R 60.000 10.0 3 +BVQ sp3_sp3_21 N1B C1R O6R C4R 60.000 10.0 3 +BVQ sp3_sp3_22 C26 C2 C25 H25 -60.000 10.0 3 +BVQ sp3_sp3_23 C25 C2 C26 C27 -60.000 10.0 3 +BVQ sp3_sp3_24 C25 C2 C3 C30 -60.000 10.0 3 +BVQ sp2_sp3_11 O28 C27 C26 C2 120.000 20.0 6 +BVQ sp2_sp2_10 C26 C27 N29 HN29 180.000 5.0 2 +BVQ const_2 N1B C2B N3B C9B 0.000 0.0 1 +BVQ sp3_sp3_25 O7R C2R C3R O2 -60.000 10.0 3 +BVQ sp3_sp3_26 C1R C2R O7R HO7R 180.000 10.0 3 +BVQ sp3_sp3_27 C2R C3R O2 P 180.000 10.0 3 +BVQ sp3_sp3_28 C3 C30 C31 C32 180.000 10.0 3 +BVQ sp2_sp3_12 N33 C32 C31 C30 120.000 20.0 6 +BVQ sp2_sp2_11 C31 C32 N33 HN33 180.000 5.0 2 +BVQ sp2_sp3_13 O39 C38 C37 C7 120.000 20.0 6 +BVQ sp2_sp2_12 C37 C38 N40 HN40 180.000 5.0 2 +BVQ sp3_sp3_29 C2 C3 C30 C31 180.000 10.0 3 +BVQ sp2_sp3_14 C5 C4 C3 C30 -60.000 20.0 6 +BVQ const_3 N4B C9B N3B C2B 180.000 0.0 1 +BVQ sp3_sp3_30 O2 C3R C4R C5R 60.000 10.0 3 +BVQ sp3_sp3_31 C8 C41 C42 C43 180.000 10.0 3 +BVQ sp2_sp3_15 O44 C43 C42 C41 120.000 20.0 6 +BVQ sp2_sp2_13 C42 C43 N45 HN45 180.000 5.0 2 +BVQ sp3_sp3_32 C1P C2P O3 P 180.000 10.0 3 +BVQ sp3_sp3_33 C13 C48 C49 C50 180.000 10.0 3 +BVQ sp2_sp3_16 O51 C50 C49 C48 120.000 20.0 6 +BVQ const_4 N6B C5B N4B C9B 0.000 0.0 1 +BVQ const_5 N3B C9B N4B C5B 180.000 0.0 1 +BVQ sp3_sp3_34 C3R C4R C5R O8R 180.000 10.0 3 +BVQ sp3_sp3_35 C5R C4R O6R C1R 180.000 10.0 3 +BVQ sp2_sp2_14 C49 C50 N52 HN52 180.000 5.0 2 +BVQ sp3_sp3_36 C17 C55 C56 C57 180.000 10.0 3 +BVQ sp2_sp2_15 C5 C4 N21 C1 180.000 5.0 1 +BVQ sp2_sp2_16 C3 C4 C5 C35 0.000 5.0 2 +BVQ sp2_sp3_17 O58 C57 C56 C55 120.000 20.0 6 +BVQ sp2_sp2_17 C56 C57 N59 C1P 180.000 5.0 2 +BVQ const_6 N4B C5B N6B C7B 0.000 0.0 1 +BVQ sp3_sp3_37 C4R C5R O8R HO8R 180.000 10.0 3 +BVQ sp2_sp3_18 N62 C61 C60 C18 120.000 20.0 6 +BVQ sp2_sp2_18 C60 C61 N62 HN62 180.000 5.0 2 +BVQ const_7 N7A C7B N6B C5B 180.000 0.0 1 +BVQ sp2_sp2_19 N6B C7B N7A HN7A 0.000 5.0 2 +BVQ const_8 N7A C7B C8B N1B 0.000 0.0 1 +BVQ const_9 N1B C8B C9B N3B 0.000 0.0 1 +BVQ sp2_sp2_20 C35 C5 C6 C7 180.000 5.0 2 +BVQ sp2_sp3_19 C4 C5 C35 H35 0.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +BVQ chir_1 P O2 O3 O5 both +BVQ chir_2 C1 N21 C19 C2 negative +BVQ chir_3 C2 C1 C3 C26 positive +BVQ chir_4 C3 C4 C2 C30 positive +BVQ chir_5 C7 C6 C8 C37 positive +BVQ chir_6 C8 C9 C7 C41 positive +BVQ chir_7 C12 C11 C13 C46 both +BVQ chir_8 C13 C14 C12 C48 positive +BVQ chir_9 C17 C16 C18 C55 negative +BVQ chir_10 C18 C19 C17 C60 negative +BVQ chir_11 C19 N24 C1 C18 negative +BVQ chir_12 C1R O6R N1B C2R positive +BVQ chir_13 C2R O7R C1R C3R negative +BVQ chir_14 C3R O2 C4R C2R positive +BVQ chir_15 C4R O6R C3R C5R negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +BVQ plan-27 CO 0.060 +BVQ plan-27 N21 0.060 +BVQ plan-27 C1 0.060 +BVQ plan-27 C4 0.060 +BVQ plan-28 CO 0.060 +BVQ plan-28 N22 0.060 +BVQ plan-28 C6 0.060 +BVQ plan-28 C9 0.060 +BVQ plan-29 CO 0.060 +BVQ plan-29 N23 0.060 +BVQ plan-29 C11 0.060 +BVQ plan-29 C14 0.060 +BVQ plan-30 CO 0.060 +BVQ plan-30 N24 0.060 +BVQ plan-30 C16 0.060 +BVQ plan-30 C19 0.060 +BVQ plan-1 C1R 0.020 +BVQ plan-1 C2B 0.020 +BVQ plan-1 C7B 0.020 +BVQ plan-1 C8B 0.020 +BVQ plan-1 C9B 0.020 +BVQ plan-1 H2B 0.020 +BVQ plan-1 N1B 0.020 +BVQ plan-1 N3B 0.020 +BVQ plan-1 N4B 0.020 +BVQ plan-2 C5B 0.020 +BVQ plan-2 C7B 0.020 +BVQ plan-2 C8B 0.020 +BVQ plan-2 C9B 0.020 +BVQ plan-2 H5B 0.020 +BVQ plan-2 N1B 0.020 +BVQ plan-2 N3B 0.020 +BVQ plan-2 N4B 0.020 +BVQ plan-2 N6B 0.020 +BVQ plan-2 N7A 0.020 +BVQ plan-3 C3 0.020 +BVQ plan-3 C4 0.020 +BVQ plan-3 C5 0.020 +BVQ plan-3 N21 0.020 +BVQ plan-4 C35 0.020 +BVQ plan-4 C4 0.020 +BVQ plan-4 C5 0.020 +BVQ plan-4 C6 0.020 +BVQ plan-5 C5 0.020 +BVQ plan-5 C6 0.020 +BVQ plan-5 C7 0.020 +BVQ plan-5 N22 0.020 +BVQ plan-6 C10 0.020 +BVQ plan-6 C8 0.020 +BVQ plan-6 C9 0.020 +BVQ plan-6 N22 0.020 +BVQ plan-7 C10 0.020 +BVQ plan-7 C11 0.020 +BVQ plan-7 C9 0.020 +BVQ plan-7 H10 0.020 +BVQ plan-8 C10 0.020 +BVQ plan-8 C11 0.020 +BVQ plan-8 C12 0.020 +BVQ plan-8 N23 0.020 +BVQ plan-9 C13 0.020 +BVQ plan-9 C14 0.020 +BVQ plan-9 C15 0.020 +BVQ plan-9 N23 0.020 +BVQ plan-10 C14 0.020 +BVQ plan-10 C15 0.020 +BVQ plan-10 C16 0.020 +BVQ plan-10 C53 0.020 +BVQ plan-11 C15 0.020 +BVQ plan-11 C16 0.020 +BVQ plan-11 C17 0.020 +BVQ plan-11 N24 0.020 +BVQ plan-12 C26 0.020 +BVQ plan-12 C27 0.020 +BVQ plan-12 N29 0.020 +BVQ plan-12 O28 0.020 +BVQ plan-13 C27 0.020 +BVQ plan-13 HN29 0.020 +BVQ plan-13 HN2A 0.020 +BVQ plan-13 N29 0.020 +BVQ plan-14 C31 0.020 +BVQ plan-14 C32 0.020 +BVQ plan-14 N33 0.020 +BVQ plan-14 O34 0.020 +BVQ plan-15 C32 0.020 +BVQ plan-15 HN33 0.020 +BVQ plan-15 HN3A 0.020 +BVQ plan-15 N33 0.020 +BVQ plan-16 C37 0.020 +BVQ plan-16 C38 0.020 +BVQ plan-16 N40 0.020 +BVQ plan-16 O39 0.020 +BVQ plan-17 C38 0.020 +BVQ plan-17 HN40 0.020 +BVQ plan-17 HN4A 0.020 +BVQ plan-17 N40 0.020 +BVQ plan-18 C42 0.020 +BVQ plan-18 C43 0.020 +BVQ plan-18 N45 0.020 +BVQ plan-18 O44 0.020 +BVQ plan-19 C43 0.020 +BVQ plan-19 HN45 0.020 +BVQ plan-19 HN4B 0.020 +BVQ plan-19 N45 0.020 +BVQ plan-20 C49 0.020 +BVQ plan-20 C50 0.020 +BVQ plan-20 N52 0.020 +BVQ plan-20 O51 0.020 +BVQ plan-21 C50 0.020 +BVQ plan-21 HN52 0.020 +BVQ plan-21 HN5A 0.020 +BVQ plan-21 N52 0.020 +BVQ plan-22 C56 0.020 +BVQ plan-22 C57 0.020 +BVQ plan-22 N59 0.020 +BVQ plan-22 O58 0.020 +BVQ plan-23 C1P 0.020 +BVQ plan-23 C57 0.020 +BVQ plan-23 HN59 0.020 +BVQ plan-23 N59 0.020 +BVQ plan-24 C60 0.020 +BVQ plan-24 C61 0.020 +BVQ plan-24 N62 0.020 +BVQ plan-24 O63 0.020 +BVQ plan-25 C61 0.020 +BVQ plan-25 HN62 0.020 +BVQ plan-25 HN6A 0.020 +BVQ plan-25 N62 0.020 +BVQ plan-26 C7B 0.020 +BVQ plan-26 HN7A 0.020 +BVQ plan-26 HN7B 0.020 +BVQ plan-26 N7A 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +BVQ ring-1 C6 NO +BVQ ring-1 C7 NO +BVQ ring-1 C8 NO +BVQ ring-1 C9 NO +BVQ ring-1 N22 NO +BVQ ring-2 C11 NO +BVQ ring-2 C12 NO +BVQ ring-2 C13 NO +BVQ ring-2 C14 NO +BVQ ring-2 N23 NO +BVQ ring-3 C1 NO +BVQ ring-3 C2 NO +BVQ ring-3 C3 NO +BVQ ring-3 C4 NO +BVQ ring-3 N21 NO +BVQ ring-4 C16 NO +BVQ ring-4 C17 NO +BVQ ring-4 C18 NO +BVQ ring-4 C19 NO +BVQ ring-4 N24 NO +BVQ ring-5 N1B YES +BVQ ring-5 C2B YES +BVQ ring-5 N3B YES +BVQ ring-5 C8B YES +BVQ ring-5 C9B YES +BVQ ring-6 C1R NO +BVQ ring-6 C2R NO +BVQ ring-6 C3R NO +BVQ ring-6 C4R NO +BVQ ring-6 O6R NO +BVQ ring-7 N4B YES +BVQ ring-7 C5B YES +BVQ ring-7 N6B YES +BVQ ring-7 C7B YES +BVQ ring-7 C8B YES +BVQ ring-7 C9B YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BVQ acedrg 311 'dictionary generator' +BVQ 'acedrg_database' 12 'data source' +BVQ rdkit 2019.09.1 'Chemoinformatics tool' +BVQ servalcat 0.4.93 'optimization tool' +BVQ metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/BW9.cif b/b/BW9.cif new file mode 100644 index 000000000..ec52550ca --- /dev/null +++ b/b/BW9.cif @@ -0,0 +1,603 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +BW9 BW9 "Chromium Protoporphyrin IX" NON-POLYMER 72 42 . + +data_comp_BW9 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +BW9 CR CR CR CR 2.00 -0.670 -1.085 13.264 +BW9 CHA CHA C C1 0 -2.956 -3.255 14.571 +BW9 CHB CHB C C1 0 1.840 -3.233 14.116 +BW9 CHC CHC C C1 0 1.612 1.092 11.959 +BW9 CHD CHD C C1 0 -3.206 1.064 12.446 +BW9 NA NA N NRD5 1 -0.572 -2.957 14.200 +BW9 C1A C1A C CR5 0 -1.623 -3.680 14.664 +BW9 C2A C2A C CR5 0 -1.154 -4.855 15.221 +BW9 C3A C3A C CR5 0 0.207 -4.844 15.099 +BW9 C4A C4A C CR5 0 0.553 -3.675 14.461 +BW9 CMA CMA C CH3 0 1.141 -5.930 15.568 +BW9 CAA CAA C CH2 0 -1.990 -5.939 15.855 +BW9 CBA CBA C CH2 0 -2.285 -5.715 17.335 +BW9 CGA CGA C C 0 -2.927 -6.906 18.040 +BW9 O1A O1A O OC -1 -4.167 -6.901 18.187 +BW9 O2A O2A O O 0 -2.179 -7.826 18.435 +BW9 NB NB N NRD5 -1 1.417 -1.086 13.069 +BW9 C1B C1B C CR5 0 2.272 -2.047 13.499 +BW9 C2B C2B C CR5 0 3.588 -1.660 13.242 +BW9 C3B C3B C CR5 0 3.547 -0.399 12.589 +BW9 C4B C4B C CR5 0 2.194 -0.067 12.530 +BW9 CMB CMB C CH3 0 4.829 -2.444 13.571 +BW9 CAB CAB C C1 0 4.656 0.486 12.118 +BW9 CBB CBB C C2 0 5.939 0.316 11.877 +BW9 NC NC N NRD5 1 -0.768 0.794 12.338 +BW9 C1C C1C C CR5 0 0.279 1.532 11.894 +BW9 C2C C2C C CR5 0 -0.182 2.736 11.359 +BW9 C3C C3C C CR5 0 -1.594 2.764 11.507 +BW9 C4C C4C C CR5 0 -1.917 1.543 12.101 +BW9 CMC CMC C CH3 0 0.665 3.835 10.776 +BW9 CAC CAC C C1 0 -2.596 3.800 11.101 +BW9 CBC CBC C C2 0 -2.564 4.878 10.347 +BW9 ND ND N NRD5 -1 -2.755 -1.091 13.477 +BW9 C1D C1D C CR5 0 -3.619 -0.124 13.067 +BW9 C2D C2D C CR5 0 -4.906 -0.511 13.360 +BW9 C3D C3D C CR5 0 -4.837 -1.731 13.971 +BW9 C4D C4D C CR5 0 -3.501 -2.081 14.033 +BW9 CMD CMD C CH3 0 -6.171 0.262 13.080 +BW9 CAD CAD C CH2 0 -5.999 -2.552 14.471 +BW9 CBD CBD C CH2 0 -6.525 -3.563 13.456 +BW9 CGD CGD C C 0 -7.879 -4.173 13.811 +BW9 O1D O1D O O 0 -8.900 -3.675 13.292 +BW9 O2D O2D O OC -1 -7.896 -5.138 14.603 +BW9 H1 H1 H H 0 -3.589 -3.859 14.929 +BW9 H2 H2 H H 0 2.531 -3.849 14.312 +BW9 H3 H3 H H 0 2.230 1.649 11.512 +BW9 H4 H4 H H 0 -3.911 1.649 12.214 +BW9 H5 H5 H H 0 0.786 -6.355 16.364 +BW9 H6 H6 H H 0 2.009 -5.553 15.782 +BW9 H7 H7 H H 0 1.244 -6.595 14.868 +BW9 H8 H8 H H 0 -1.542 -6.807 15.752 +BW9 H9 H9 H H 0 -2.843 -6.016 15.374 +BW9 H10 H10 H H 0 -2.883 -4.938 17.424 +BW9 H11 H11 H H 0 -1.443 -5.494 17.796 +BW9 H13 H13 H H 0 4.676 -3.004 14.348 +BW9 H14 H14 H H 0 5.558 -1.835 13.768 +BW9 H15 H15 H H 0 5.072 -3.002 12.814 +BW9 H16 H16 H H 0 4.413 1.388 11.981 +BW9 H17 H17 H H 0 6.467 1.053 11.617 +BW9 H18 H18 H H 0 6.326 -0.541 11.934 +BW9 H19 H19 H H 0 1.551 3.821 11.170 +BW9 H20 H20 H H 0 0.258 4.695 10.963 +BW9 H21 H21 H H 0 0.738 3.715 9.815 +BW9 H22 H22 H H 0 -3.454 3.693 11.480 +BW9 H23 H23 H H 0 -3.337 5.412 10.263 +BW9 H24 H24 H H 0 -1.785 5.104 9.868 +BW9 H25 H25 H H 0 -6.907 -0.349 12.918 +BW9 H26 H26 H H 0 -6.055 0.816 12.292 +BW9 H27 H27 H H 0 -6.382 0.826 13.841 +BW9 H28 H28 H H 0 -5.733 -3.034 15.284 +BW9 H29 H29 H H 0 -6.736 -1.959 14.735 +BW9 H30 H30 H H 0 -6.601 -3.122 12.579 +BW9 H31 H31 H H 0 -5.868 -4.291 13.365 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +BW9 CHA C(C[5a]C[5a]N[5a])2(H) +BW9 CHB C(C[5a]C[5a]N[5a])2(H) +BW9 CHC C(C[5a]C[5a]N[5a])2(H) +BW9 CHD C(C[5a]C[5a]N[5a])2(H) +BW9 NA N[5a](C[5a]C[5a]C)2{2|C<4>} +BW9 C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +BW9 C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +BW9 C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +BW9 C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +BW9 CMA C(C[5a]C[5a]2)(H)3 +BW9 CAA C(C[5a]C[5a]2)(CCHH)(H)2 +BW9 CBA C(CC[5a]HH)(COO)(H)2 +BW9 CGA C(CCHH)(O)2 +BW9 O1A O(CCO) +BW9 O2A O(CCO) +BW9 NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +BW9 C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +BW9 C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +BW9 C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +BW9 C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +BW9 CMB C(C[5a]C[5a]2)(H)3 +BW9 CAB C(C[5a]C[5a]2)(CHH)(H) +BW9 CBB C(CC[5a]H)(H)2 +BW9 NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +BW9 C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +BW9 C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +BW9 C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +BW9 C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +BW9 CMC C(C[5a]C[5a]2)(H)3 +BW9 CAC C(C[5a]C[5a]2)(CHH)(H) +BW9 CBC C(CC[5a]H)(H)2 +BW9 ND N[5a](C[5a]C[5a]C)2{2|C<4>} +BW9 C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +BW9 C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +BW9 C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +BW9 C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +BW9 CMD C(C[5a]C[5a]2)(H)3 +BW9 CAD C(C[5a]C[5a]2)(CCHH)(H)2 +BW9 CBD C(CC[5a]HH)(COO)(H)2 +BW9 CGD C(CCHH)(O)2 +BW9 O1D O(CCO) +BW9 O2D O(CCO) +BW9 H1 H(CC[5a]2) +BW9 H2 H(CC[5a]2) +BW9 H3 H(CC[5a]2) +BW9 H4 H(CC[5a]2) +BW9 H5 H(CC[5a]HH) +BW9 H6 H(CC[5a]HH) +BW9 H7 H(CC[5a]HH) +BW9 H8 H(CC[5a]CH) +BW9 H9 H(CC[5a]CH) +BW9 H10 H(CCCH) +BW9 H11 H(CCCH) +BW9 H13 H(CC[5a]HH) +BW9 H14 H(CC[5a]HH) +BW9 H15 H(CC[5a]HH) +BW9 H16 H(CC[5a]C) +BW9 H17 H(CCH) +BW9 H18 H(CCH) +BW9 H19 H(CC[5a]HH) +BW9 H20 H(CC[5a]HH) +BW9 H21 H(CC[5a]HH) +BW9 H22 H(CC[5a]C) +BW9 H23 H(CCH) +BW9 H24 H(CCH) +BW9 H25 H(CC[5a]HH) +BW9 H26 H(CC[5a]HH) +BW9 H27 H(CC[5a]HH) +BW9 H28 H(CC[5a]CH) +BW9 H29 H(CC[5a]CH) +BW9 H30 H(CCCH) +BW9 H31 H(CCCH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +BW9 NC CR SINGLE n 2.06 0.04 2.06 0.04 +BW9 NB CR SINGLE n 2.06 0.04 2.06 0.04 +BW9 CR ND SINGLE n 2.06 0.04 2.06 0.04 +BW9 CR NA SINGLE n 2.06 0.04 2.06 0.04 +BW9 C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +BW9 CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +BW9 C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +BW9 C2C C3C DOUBLE y 1.401 0.0200 1.401 0.0200 +BW9 C1C C2C SINGLE y 1.379 0.0175 1.379 0.0175 +BW9 C3C C4C SINGLE y 1.388 0.0111 1.388 0.0111 +BW9 CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +BW9 CHC C1C DOUBLE n 1.393 0.0200 1.393 0.0200 +BW9 NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +BW9 CHC C4B SINGLE n 1.407 0.0200 1.407 0.0200 +BW9 C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +BW9 NC C4C DOUBLE y 1.388 0.0142 1.388 0.0142 +BW9 CHD C4C SINGLE n 1.407 0.0200 1.407 0.0200 +BW9 CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +BW9 C3B C4B DOUBLE y 1.388 0.0111 1.388 0.0111 +BW9 NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +BW9 C2B C3B SINGLE y 1.401 0.0200 1.401 0.0200 +BW9 CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +BW9 NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +BW9 ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +BW9 C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +BW9 CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +BW9 CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +BW9 C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +BW9 C1B C2B DOUBLE y 1.379 0.0175 1.379 0.0175 +BW9 C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +BW9 ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +BW9 C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +BW9 CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 +BW9 CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +BW9 C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +BW9 C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +BW9 CHA C4D DOUBLE n 1.393 0.0200 1.393 0.0200 +BW9 CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +BW9 NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +BW9 NA C1A DOUBLE y 1.350 0.0200 1.350 0.0200 +BW9 C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +BW9 CHA C1A SINGLE n 1.393 0.0200 1.393 0.0200 +BW9 C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +BW9 C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +BW9 C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +BW9 C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +BW9 CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +BW9 CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +BW9 CGA O2A DOUBLE n 1.249 0.0161 1.249 0.0161 +BW9 CGA O1A SINGLE n 1.249 0.0161 1.249 0.0161 +BW9 CHA H1 SINGLE n 1.085 0.0150 0.948 0.0107 +BW9 CHB H2 SINGLE n 1.085 0.0150 0.948 0.0107 +BW9 CHC H3 SINGLE n 1.085 0.0150 0.948 0.0107 +BW9 CHD H4 SINGLE n 1.085 0.0150 0.948 0.0107 +BW9 CMA H5 SINGLE n 1.092 0.0100 0.971 0.0135 +BW9 CMA H6 SINGLE n 1.092 0.0100 0.971 0.0135 +BW9 CMA H7 SINGLE n 1.092 0.0100 0.971 0.0135 +BW9 CAA H8 SINGLE n 1.092 0.0100 0.983 0.0149 +BW9 CAA H9 SINGLE n 1.092 0.0100 0.983 0.0149 +BW9 CBA H10 SINGLE n 1.092 0.0100 0.985 0.0125 +BW9 CBA H11 SINGLE n 1.092 0.0100 0.985 0.0125 +BW9 CMB H13 SINGLE n 1.092 0.0100 0.971 0.0135 +BW9 CMB H14 SINGLE n 1.092 0.0100 0.971 0.0135 +BW9 CMB H15 SINGLE n 1.092 0.0100 0.971 0.0135 +BW9 CAB H16 SINGLE n 1.085 0.0150 0.945 0.0100 +BW9 CBB H17 SINGLE n 1.085 0.0150 0.943 0.0100 +BW9 CBB H18 SINGLE n 1.085 0.0150 0.943 0.0100 +BW9 CMC H19 SINGLE n 1.092 0.0100 0.971 0.0135 +BW9 CMC H20 SINGLE n 1.092 0.0100 0.971 0.0135 +BW9 CMC H21 SINGLE n 1.092 0.0100 0.971 0.0135 +BW9 CAC H22 SINGLE n 1.085 0.0150 0.945 0.0100 +BW9 CBC H23 SINGLE n 1.085 0.0150 0.943 0.0100 +BW9 CBC H24 SINGLE n 1.085 0.0150 0.943 0.0100 +BW9 CMD H25 SINGLE n 1.092 0.0100 0.971 0.0135 +BW9 CMD H26 SINGLE n 1.092 0.0100 0.971 0.0135 +BW9 CMD H27 SINGLE n 1.092 0.0100 0.971 0.0135 +BW9 CAD H28 SINGLE n 1.092 0.0100 0.983 0.0149 +BW9 CAD H29 SINGLE n 1.092 0.0100 0.983 0.0149 +BW9 CBD H30 SINGLE n 1.092 0.0100 0.985 0.0125 +BW9 CBD H31 SINGLE n 1.092 0.0100 0.985 0.0125 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +BW9 CR NC C1C 127.1020 5.0 +BW9 CR NC C4C 127.1020 5.0 +BW9 CR NB C4B 127.1020 5.0 +BW9 CR NB C1B 127.1020 5.0 +BW9 CR ND C1D 127.3755 5.0 +BW9 CR ND C4D 127.3755 5.0 +BW9 CR NA C4A 127.3755 5.0 +BW9 CR NA C1A 127.3755 5.0 +BW9 C4D CHA C1A 124.237 3.00 +BW9 C4D CHA H1 117.882 3.00 +BW9 C1A CHA H1 117.882 3.00 +BW9 C1B CHB C4A 124.237 3.00 +BW9 C1B CHB H2 117.882 3.00 +BW9 C4A CHB H2 117.882 3.00 +BW9 C1C CHC C4B 124.237 3.00 +BW9 C1C CHC H3 117.882 3.00 +BW9 C4B CHC H3 117.882 3.00 +BW9 C4C CHD C1D 124.237 3.00 +BW9 C4C CHD H4 117.882 3.00 +BW9 C1D CHD H4 117.882 3.00 +BW9 C4A NA C1A 105.249 3.00 +BW9 NA C1A CHA 122.751 3.00 +BW9 NA C1A C2A 108.743 1.50 +BW9 CHA C1A C2A 128.506 3.00 +BW9 C1A C2A C3A 108.632 3.00 +BW9 C1A C2A CAA 125.377 3.00 +BW9 C3A C2A CAA 125.990 1.50 +BW9 C4A C3A C2A 108.632 3.00 +BW9 C4A C3A CMA 126.624 1.50 +BW9 C2A C3A CMA 124.744 3.00 +BW9 CHB C4A NA 122.751 3.00 +BW9 CHB C4A C3A 128.506 3.00 +BW9 NA C4A C3A 108.743 1.50 +BW9 C3A CMA H5 109.572 1.50 +BW9 C3A CMA H6 109.572 1.50 +BW9 C3A CMA H7 109.572 1.50 +BW9 H5 CMA H6 109.322 1.87 +BW9 H5 CMA H7 109.322 1.87 +BW9 H6 CMA H7 109.322 1.87 +BW9 C2A CAA CBA 113.932 3.00 +BW9 C2A CAA H8 109.001 1.50 +BW9 C2A CAA H9 109.001 1.50 +BW9 CBA CAA H8 108.631 1.50 +BW9 CBA CAA H9 108.631 1.50 +BW9 H8 CAA H9 107.419 2.31 +BW9 CAA CBA CGA 114.716 3.00 +BW9 CAA CBA H10 108.790 1.50 +BW9 CAA CBA H11 108.790 1.50 +BW9 CGA CBA H10 108.586 1.50 +BW9 CGA CBA H11 108.586 1.50 +BW9 H10 CBA H11 107.505 1.50 +BW9 CBA CGA O2A 117.968 3.00 +BW9 CBA CGA O1A 117.968 3.00 +BW9 O2A CGA O1A 124.063 1.82 +BW9 C4B NB C1B 105.796 3.00 +BW9 NB C1B C2B 109.291 1.50 +BW9 NB C1B CHB 122.477 3.00 +BW9 C2B C1B CHB 128.232 3.00 +BW9 C3B C2B CMB 125.036 3.00 +BW9 C3B C2B C1B 108.186 3.00 +BW9 CMB C2B C1B 126.778 1.50 +BW9 CAB C3B C4B 126.798 3.00 +BW9 CAB C3B C2B 125.770 3.00 +BW9 C4B C3B C2B 107.432 3.00 +BW9 CHC C4B C3B 128.949 3.00 +BW9 CHC C4B NB 121.757 3.00 +BW9 C3B C4B NB 109.294 2.29 +BW9 C2B CMB H13 109.572 1.50 +BW9 C2B CMB H14 109.572 1.50 +BW9 C2B CMB H15 109.572 1.50 +BW9 H13 CMB H14 109.322 1.87 +BW9 H13 CMB H15 109.322 1.87 +BW9 H14 CMB H15 109.322 1.87 +BW9 CBB CAB C3B 127.109 3.00 +BW9 CBB CAB H16 116.872 2.59 +BW9 C3B CAB H16 116.019 1.61 +BW9 CAB CBB H17 119.970 1.50 +BW9 CAB CBB H18 119.970 1.50 +BW9 H17 CBB H18 120.061 1.50 +BW9 C1C NC C4C 105.796 3.00 +BW9 C2C C1C CHC 128.232 3.00 +BW9 C2C C1C NC 109.291 1.50 +BW9 CHC C1C NC 122.477 3.00 +BW9 CMC C2C C3C 125.036 3.00 +BW9 CMC C2C C1C 126.778 1.50 +BW9 C3C C2C C1C 108.186 3.00 +BW9 CAC C3C C2C 125.770 3.00 +BW9 CAC C3C C4C 126.798 3.00 +BW9 C2C C3C C4C 107.432 3.00 +BW9 C3C C4C NC 109.294 2.29 +BW9 C3C C4C CHD 128.949 3.00 +BW9 NC C4C CHD 121.757 3.00 +BW9 C2C CMC H19 109.572 1.50 +BW9 C2C CMC H20 109.572 1.50 +BW9 C2C CMC H21 109.572 1.50 +BW9 H19 CMC H20 109.322 1.87 +BW9 H19 CMC H21 109.322 1.87 +BW9 H20 CMC H21 109.322 1.87 +BW9 CBC CAC C3C 127.109 3.00 +BW9 CBC CAC H22 116.872 2.59 +BW9 C3C CAC H22 116.019 1.61 +BW9 CAC CBC H23 119.970 1.50 +BW9 CAC CBC H24 119.970 1.50 +BW9 H23 CBC H24 120.061 1.50 +BW9 C1D ND C4D 105.249 3.00 +BW9 CHD C1D ND 122.751 3.00 +BW9 CHD C1D C2D 128.506 3.00 +BW9 ND C1D C2D 108.743 1.50 +BW9 C1D C2D CMD 126.624 1.50 +BW9 C1D C2D C3D 108.632 3.00 +BW9 CMD C2D C3D 124.744 3.00 +BW9 C2D C3D C4D 108.632 3.00 +BW9 C2D C3D CAD 125.990 1.50 +BW9 C4D C3D CAD 125.377 3.00 +BW9 ND C4D C3D 108.743 1.50 +BW9 ND C4D CHA 122.751 3.00 +BW9 C3D C4D CHA 128.506 3.00 +BW9 C2D CMD H25 109.572 1.50 +BW9 C2D CMD H26 109.572 1.50 +BW9 C2D CMD H27 109.572 1.50 +BW9 H25 CMD H26 109.322 1.87 +BW9 H25 CMD H27 109.322 1.87 +BW9 H26 CMD H27 109.322 1.87 +BW9 CBD CAD C3D 113.932 3.00 +BW9 CBD CAD H28 108.631 1.50 +BW9 CBD CAD H29 108.631 1.50 +BW9 C3D CAD H28 109.001 1.50 +BW9 C3D CAD H29 109.001 1.50 +BW9 H28 CAD H29 107.419 2.31 +BW9 CGD CBD CAD 114.716 3.00 +BW9 CGD CBD H30 108.586 1.50 +BW9 CGD CBD H31 108.586 1.50 +BW9 CAD CBD H30 108.790 1.50 +BW9 CAD CBD H31 108.790 1.50 +BW9 H30 CBD H31 107.505 1.50 +BW9 O1D CGD CBD 117.968 3.00 +BW9 O1D CGD O2D 124.063 1.82 +BW9 CBD CGD O2D 117.968 3.00 +BW9 NB CR NC 90.0 5.0 +BW9 NB CR ND 180.0 5.0 +BW9 NB CR NA 90.0 5.0 +BW9 NC CR ND 90.0 5.0 +BW9 NC CR NA 180.0 5.0 +BW9 ND CR NA 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +BW9 sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +BW9 sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +BW9 sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +BW9 sp2_sp3_1 O2A CGA CBA CAA 120.000 20.0 6 +BW9 const_0 CHB C1B NB C4B 180.000 0.0 1 +BW9 const_1 CHC C4B NB C1B 180.000 0.0 1 +BW9 const_2 CHB C1B C2B CMB 0.000 0.0 1 +BW9 const_3 CMB C2B C3B CAB 0.000 0.0 1 +BW9 sp2_sp3_2 C3B C2B CMB H13 150.000 20.0 6 +BW9 const_4 CAB C3B C4B CHC 0.000 0.0 1 +BW9 sp2_sp2_3 C4B C3B CAB CBB 180.000 5.0 2 +BW9 sp2_sp2_4 NB C1B CHB C4A 0.000 5.0 2 +BW9 sp2_sp2_5 NA C4A CHB C1B 0.000 5.0 2 +BW9 sp2_sp2_6 C3B CAB CBB H17 180.000 5.0 2 +BW9 const_5 CHC C1C NC C4C 180.000 0.0 1 +BW9 const_6 CHD C4C NC C1C 180.000 0.0 1 +BW9 const_7 CHC C1C C2C CMC 0.000 0.0 1 +BW9 const_8 CMC C2C C3C CAC 0.000 0.0 1 +BW9 sp2_sp3_3 C3C C2C CMC H19 150.000 20.0 6 +BW9 const_9 CAC C3C C4C CHD 0.000 0.0 1 +BW9 sp2_sp2_7 C2C C3C CAC CBC 180.000 5.0 2 +BW9 sp2_sp2_8 C3C CAC CBC H23 180.000 5.0 2 +BW9 sp2_sp2_9 C3B C4B CHC C1C 180.000 5.0 2 +BW9 sp2_sp2_10 C2C C1C CHC C4B 180.000 5.0 2 +BW9 const_10 CHD C1D ND C4D 180.000 0.0 1 +BW9 const_11 CHA C4D ND C1D 180.000 0.0 1 +BW9 const_12 CHD C1D C2D CMD 0.000 0.0 1 +BW9 const_13 CMD C2D C3D CAD 0.000 0.0 1 +BW9 sp2_sp3_4 C1D C2D CMD H25 150.000 20.0 6 +BW9 const_14 CAD C3D C4D CHA 0.000 0.0 1 +BW9 sp2_sp3_5 C2D C3D CAD CBD -90.000 20.0 6 +BW9 sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +BW9 sp2_sp3_6 O1D CGD CBD CAD 120.000 20.0 6 +BW9 sp2_sp2_11 C3C C4C CHD C1D 180.000 5.0 2 +BW9 sp2_sp2_12 ND C1D CHD C4C 0.000 5.0 2 +BW9 const_15 CHA C1A NA C4A 180.000 0.0 1 +BW9 const_16 CHB C4A NA C1A 180.000 0.0 1 +BW9 const_17 CHA C1A C2A CAA 0.000 0.0 1 +BW9 sp2_sp3_7 C1A C2A CAA CBA -90.000 20.0 6 +BW9 const_18 CAA C2A C3A CMA 0.000 0.0 1 +BW9 const_19 CMA C3A C4A CHB 0.000 0.0 1 +BW9 sp2_sp3_8 C4A C3A CMA H5 150.000 20.0 6 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +BW9 plan-15 CR 0.060 +BW9 plan-15 NC 0.060 +BW9 plan-15 C1C 0.060 +BW9 plan-15 C4C 0.060 +BW9 plan-16 CR 0.060 +BW9 plan-16 NB 0.060 +BW9 plan-16 C4B 0.060 +BW9 plan-16 C1B 0.060 +BW9 plan-17 CR 0.060 +BW9 plan-17 ND 0.060 +BW9 plan-17 C1D 0.060 +BW9 plan-17 C4D 0.060 +BW9 plan-18 CR 0.060 +BW9 plan-18 NA 0.060 +BW9 plan-18 C4A 0.060 +BW9 plan-18 C1A 0.060 +BW9 plan-1 C1B 0.020 +BW9 plan-1 C2B 0.020 +BW9 plan-1 C3B 0.020 +BW9 plan-1 C4B 0.020 +BW9 plan-1 CAB 0.020 +BW9 plan-1 CHB 0.020 +BW9 plan-1 CHC 0.020 +BW9 plan-1 CMB 0.020 +BW9 plan-1 NB 0.020 +BW9 plan-2 C1C 0.020 +BW9 plan-2 C2C 0.020 +BW9 plan-2 C3C 0.020 +BW9 plan-2 C4C 0.020 +BW9 plan-2 CAC 0.020 +BW9 plan-2 CHC 0.020 +BW9 plan-2 CHD 0.020 +BW9 plan-2 CMC 0.020 +BW9 plan-2 NC 0.020 +BW9 plan-3 C1D 0.020 +BW9 plan-3 C2D 0.020 +BW9 plan-3 C3D 0.020 +BW9 plan-3 C4D 0.020 +BW9 plan-3 CAD 0.020 +BW9 plan-3 CHA 0.020 +BW9 plan-3 CHD 0.020 +BW9 plan-3 CMD 0.020 +BW9 plan-3 ND 0.020 +BW9 plan-4 C1A 0.020 +BW9 plan-4 C2A 0.020 +BW9 plan-4 C3A 0.020 +BW9 plan-4 C4A 0.020 +BW9 plan-4 CAA 0.020 +BW9 plan-4 CHA 0.020 +BW9 plan-4 CHB 0.020 +BW9 plan-4 CMA 0.020 +BW9 plan-4 NA 0.020 +BW9 plan-5 C1A 0.020 +BW9 plan-5 C4D 0.020 +BW9 plan-5 CHA 0.020 +BW9 plan-5 H1 0.020 +BW9 plan-6 C1B 0.020 +BW9 plan-6 C4A 0.020 +BW9 plan-6 CHB 0.020 +BW9 plan-6 H2 0.020 +BW9 plan-7 C1C 0.020 +BW9 plan-7 C4B 0.020 +BW9 plan-7 CHC 0.020 +BW9 plan-7 H3 0.020 +BW9 plan-8 C1D 0.020 +BW9 plan-8 C4C 0.020 +BW9 plan-8 CHD 0.020 +BW9 plan-8 H4 0.020 +BW9 plan-9 CBA 0.020 +BW9 plan-9 CGA 0.020 +BW9 plan-9 O1A 0.020 +BW9 plan-9 O2A 0.020 +BW9 plan-10 C3B 0.020 +BW9 plan-10 CAB 0.020 +BW9 plan-10 CBB 0.020 +BW9 plan-10 H16 0.020 +BW9 plan-11 CAB 0.020 +BW9 plan-11 CBB 0.020 +BW9 plan-11 H17 0.020 +BW9 plan-11 H18 0.020 +BW9 plan-12 C3C 0.020 +BW9 plan-12 CAC 0.020 +BW9 plan-12 CBC 0.020 +BW9 plan-12 H22 0.020 +BW9 plan-13 CAC 0.020 +BW9 plan-13 CBC 0.020 +BW9 plan-13 H23 0.020 +BW9 plan-13 H24 0.020 +BW9 plan-14 CBD 0.020 +BW9 plan-14 CGD 0.020 +BW9 plan-14 O1D 0.020 +BW9 plan-14 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +BW9 ring-1 NB YES +BW9 ring-1 C1B YES +BW9 ring-1 C2B YES +BW9 ring-1 C3B YES +BW9 ring-1 C4B YES +BW9 ring-2 NC YES +BW9 ring-2 C1C YES +BW9 ring-2 C2C YES +BW9 ring-2 C3C YES +BW9 ring-2 C4C YES +BW9 ring-3 ND YES +BW9 ring-3 C1D YES +BW9 ring-3 C2D YES +BW9 ring-3 C3D YES +BW9 ring-3 C4D YES +BW9 ring-4 NA YES +BW9 ring-4 C1A YES +BW9 ring-4 C2A YES +BW9 ring-4 C3A YES +BW9 ring-4 C4A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BW9 acedrg 311 'dictionary generator' +BW9 'acedrg_database' 12 'data source' +BW9 rdkit 2019.09.1 'Chemoinformatics tool' +BW9 servalcat 0.4.93 'optimization tool' +BW9 metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/BWU.cif b/b/BWU.cif new file mode 100644 index 000000000..954d827f0 --- /dev/null +++ b/b/BWU.cif @@ -0,0 +1,687 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +BWU BWU "Tetraphenylporphycene contating cobalt" NON-POLYMER 76 48 . + +data_comp_BWU +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +BWU CO CO CO CO 2.00 57.925 3.000 18.063 +BWU C10 C10 C CR16 0 60.158 7.294 15.047 +BWU C13 C13 C CR16 0 55.382 -0.937 24.829 +BWU C15 C15 C CR16 0 54.921 -0.650 22.500 +BWU C20 C20 C CR16 0 54.290 3.040 22.229 +BWU C11 C11 C CR16 0 56.636 0.635 23.533 +BWU C12 C12 C CR16 0 56.373 0.011 24.741 +BWU C19 C19 C CR16 0 53.293 3.587 23.019 +BWU C44 C44 C CR15 0 53.918 1.730 18.080 +BWU C41 C41 C CR15 0 54.248 2.178 16.833 +BWU C43 C43 C CR5 0 55.043 1.830 18.918 +BWU N4 N4 N NRD5 1 56.054 2.444 18.189 +BWU C42 C42 C CR5 0 55.572 2.619 16.901 +BWU C40 C40 C CR5 0 56.421 3.236 15.893 +BWU C37 C37 C CR15 0 56.161 3.560 14.560 +BWU N3 N3 N NRD5 -1 57.705 3.637 16.226 +BWU C39 C39 C CR5 0 58.245 4.249 15.101 +BWU C38 C38 C CR15 0 57.289 4.155 14.074 +BWU C26 C26 C C 0 59.611 4.809 14.979 +BWU C22 C22 C CR6 0 59.660 6.199 14.342 +BWU C9 C9 C CR16 0 60.246 8.545 14.459 +BWU C8 C8 C CR16 0 59.932 8.712 13.134 +BWU C7 C7 C CR16 0 59.508 7.634 12.397 +BWU C6 C6 C CR16 0 59.407 6.384 12.984 +BWU C28 C28 C C 0 55.097 1.518 20.357 +BWU C24 C24 C CR6 0 53.988 2.154 21.195 +BWU C18 C18 C CR16 0 51.988 3.195 22.857 +BWU C17 C17 C CR16 0 51.672 2.271 21.892 +BWU C16 C16 C CR16 0 52.665 1.731 21.092 +BWU C27 C27 C C 0 56.230 0.991 21.050 +BWU C23 C23 C CR6 0 55.962 0.268 22.371 +BWU C14 C14 C CR16 0 54.663 -1.274 23.709 +BWU C29 C29 C CR5 0 57.628 0.968 20.563 +BWU C32 C32 C CR15 0 58.658 0.168 21.093 +BWU C31 C31 C CR15 0 59.811 0.411 20.409 +BWU C30 C30 C CR5 0 59.513 1.386 19.456 +BWU N1 N1 N NRD5 -1 58.175 1.736 19.542 +BWU C36 C36 C CR5 0 60.359 2.013 18.453 +BWU N2 N2 N NRD5 1 59.823 2.955 17.589 +BWU C35 C35 C CR15 0 61.706 1.809 18.153 +BWU C34 C34 C CR15 0 62.004 2.637 17.113 +BWU C33 C33 C CR5 0 60.862 3.388 16.774 +BWU C25 C25 C C 0 60.789 4.361 15.656 +BWU C21 C21 C CR6 0 62.142 4.737 15.049 +BWU C1 C1 C CR16 0 62.391 4.624 13.682 +BWU C5 C5 C CR16 0 63.111 5.372 15.824 +BWU C4 C4 C CR16 0 64.327 5.751 15.282 +BWU C3 C3 C CR16 0 64.572 5.574 13.942 +BWU C2 C2 C CR16 0 63.610 5.003 13.144 +BWU H1 H1 H H 0 60.358 7.201 15.963 +BWU H2 H2 H H 0 55.197 -1.354 25.656 +BWU H3 H3 H H 0 54.431 -0.906 21.737 +BWU H4 H4 H H 0 55.178 3.335 22.340 +BWU H5 H5 H H 0 57.328 1.272 23.484 +BWU H6 H6 H H 0 56.869 0.245 25.508 +BWU H7 H7 H H 0 53.514 4.222 23.681 +BWU H8 H8 H H 0 53.089 1.345 18.300 +BWU H9 H9 H H 0 53.678 2.184 16.082 +BWU H11 H11 H H 0 55.372 3.394 14.071 +BWU H13 H13 H H 0 57.382 4.463 13.191 +BWU H14 H14 H H 0 60.537 9.283 14.970 +BWU H15 H15 H H 0 60.005 9.563 12.732 +BWU H16 H16 H H 0 59.290 7.744 11.486 +BWU H17 H17 H H 0 59.115 5.659 12.464 +BWU H18 H18 H H 0 51.311 3.559 23.405 +BWU H19 H19 H H 0 50.776 1.999 21.777 +BWU H20 H20 H H 0 52.430 1.101 20.436 +BWU H21 H21 H H 0 53.982 -1.924 23.766 +BWU H22 H22 H H 0 58.581 -0.460 21.791 +BWU H23 H23 H H 0 60.643 -0.004 20.567 +BWU H24 H24 H H 0 62.307 1.219 18.577 +BWU H26 H26 H H 0 62.856 2.699 16.718 +BWU H27 H27 H H 0 61.749 4.219 13.126 +BWU H28 H28 H H 0 62.961 5.486 16.747 +BWU H29 H29 H H 0 64.985 6.143 15.833 +BWU H30 H30 H H 0 65.398 5.842 13.572 +BWU H31 H31 H H 0 63.775 4.880 12.224 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +BWU C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +BWU C13 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +BWU C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +BWU C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +BWU C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +BWU C12 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +BWU C19 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +BWU C44 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +BWU C41 C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|N<2>,2|C<3>} +BWU C43 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]C){1|C<3>,1|H<1>} +BWU N4 N[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|N<2>,2|H<1>} +BWU C42 C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]){2|H<1>,3|C<3>} +BWU C40 C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]){2|H<1>,3|C<3>} +BWU C37 C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|N<2>,2|C<3>} +BWU N3 N[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|N<2>,2|H<1>} +BWU C39 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]C){1|C<3>,1|H<1>} +BWU C38 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +BWU C26 C(C[5a]C[5a]N[5a])(CC[5a]C[6a])(C[6a]C[6a]2) +BWU C22 C[6a](C[6a]C[6a]H)2(CC[5a]C){1|C<3>,2|H<1>} +BWU C9 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +BWU C8 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +BWU C7 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +BWU C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +BWU C28 C(C[5a]C[5a]N[5a])(CC[5a]C[6a])(C[6a]C[6a]2) +BWU C24 C[6a](C[6a]C[6a]H)2(CC[5a]C){1|C<3>,2|H<1>} +BWU C18 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +BWU C17 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +BWU C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +BWU C27 C(C[5a]C[5a]N[5a])(CC[5a]C[6a])(C[6a]C[6a]2) +BWU C23 C[6a](C[6a]C[6a]H)2(CC[5a]C){1|C<3>,2|H<1>} +BWU C14 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +BWU C29 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]C){1|C<3>,1|H<1>} +BWU C32 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +BWU C31 C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|N<2>,2|C<3>} +BWU C30 C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]){2|H<1>,3|C<3>} +BWU N1 N[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|N<2>,2|H<1>} +BWU C36 C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]){2|H<1>,3|C<3>} +BWU N2 N[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|N<2>,2|H<1>} +BWU C35 C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|N<2>,2|C<3>} +BWU C34 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +BWU C33 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]C){1|C<3>,1|H<1>} +BWU C25 C(C[5a]C[5a]N[5a])(CC[5a]C[6a])(C[6a]C[6a]2) +BWU C21 C[6a](C[6a]C[6a]H)2(CC[5a]C){1|C<3>,2|H<1>} +BWU C1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +BWU C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +BWU C4 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +BWU C3 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +BWU C2 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +BWU H1 H(C[6a]C[6a]2) +BWU H2 H(C[6a]C[6a]2) +BWU H3 H(C[6a]C[6a]2) +BWU H4 H(C[6a]C[6a]2) +BWU H5 H(C[6a]C[6a]2) +BWU H6 H(C[6a]C[6a]2) +BWU H7 H(C[6a]C[6a]2) +BWU H8 H(C[5a]C[5a]2) +BWU H9 H(C[5a]C[5a]2) +BWU H11 H(C[5a]C[5a]2) +BWU H13 H(C[5a]C[5a]2) +BWU H14 H(C[6a]C[6a]2) +BWU H15 H(C[6a]C[6a]2) +BWU H16 H(C[6a]C[6a]2) +BWU H17 H(C[6a]C[6a]2) +BWU H18 H(C[6a]C[6a]2) +BWU H19 H(C[6a]C[6a]2) +BWU H20 H(C[6a]C[6a]2) +BWU H21 H(C[6a]C[6a]2) +BWU H22 H(C[5a]C[5a]2) +BWU H23 H(C[5a]C[5a]2) +BWU H24 H(C[5a]C[5a]2) +BWU H26 H(C[5a]C[5a]2) +BWU H27 H(C[6a]C[6a]2) +BWU H28 H(C[6a]C[6a]2) +BWU H29 H(C[6a]C[6a]2) +BWU H30 H(C[6a]C[6a]2) +BWU H31 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +BWU N4 CO SINGLE n 1.87 0.05 1.87 0.05 +BWU N3 CO SINGLE n 1.87 0.05 1.87 0.05 +BWU N1 CO SINGLE n 1.87 0.05 1.87 0.05 +BWU N2 CO SINGLE n 1.87 0.05 1.87 0.05 +BWU C10 C22 DOUBLE y 1.389 0.0108 1.389 0.0108 +BWU C10 C9 SINGLE y 1.385 0.0100 1.385 0.0100 +BWU C13 C12 DOUBLE y 1.376 0.0130 1.376 0.0130 +BWU C13 C14 SINGLE y 1.376 0.0151 1.376 0.0151 +BWU C15 C23 SINGLE y 1.389 0.0108 1.389 0.0108 +BWU C15 C14 DOUBLE y 1.385 0.0100 1.385 0.0100 +BWU C20 C19 DOUBLE y 1.385 0.0100 1.385 0.0100 +BWU C20 C24 SINGLE y 1.389 0.0108 1.389 0.0108 +BWU C11 C12 SINGLE y 1.385 0.0100 1.385 0.0100 +BWU C11 C23 DOUBLE y 1.389 0.0108 1.389 0.0108 +BWU C19 C18 SINGLE y 1.376 0.0151 1.376 0.0151 +BWU C44 C41 DOUBLE y 1.375 0.0151 1.375 0.0151 +BWU C44 C43 SINGLE y 1.401 0.0100 1.401 0.0100 +BWU C41 C42 SINGLE y 1.407 0.0138 1.407 0.0138 +BWU C43 N4 SINGLE y 1.383 0.0100 1.383 0.0100 +BWU C43 C28 DOUBLE n 1.443 0.0200 1.443 0.0200 +BWU N4 C42 DOUBLE y 1.388 0.0100 1.388 0.0100 +BWU C42 C40 SINGLE n 1.461 0.0100 1.461 0.0100 +BWU C40 C37 DOUBLE y 1.407 0.0138 1.407 0.0138 +BWU C40 N3 SINGLE y 1.388 0.0100 1.388 0.0100 +BWU C37 C38 SINGLE y 1.375 0.0151 1.375 0.0151 +BWU N3 C39 SINGLE y 1.383 0.0100 1.383 0.0100 +BWU C39 C38 DOUBLE y 1.401 0.0100 1.401 0.0100 +BWU C39 C26 SINGLE n 1.443 0.0200 1.443 0.0200 +BWU C26 C22 SINGLE n 1.511 0.0118 1.511 0.0118 +BWU C26 C25 DOUBLE n 1.408 0.0133 1.408 0.0133 +BWU C22 C6 SINGLE y 1.389 0.0108 1.389 0.0108 +BWU C9 C8 DOUBLE y 1.376 0.0151 1.376 0.0151 +BWU C8 C7 SINGLE y 1.376 0.0130 1.376 0.0130 +BWU C7 C6 DOUBLE y 1.385 0.0100 1.385 0.0100 +BWU C28 C24 SINGLE n 1.511 0.0118 1.511 0.0118 +BWU C28 C27 SINGLE n 1.408 0.0133 1.408 0.0133 +BWU C24 C16 DOUBLE y 1.389 0.0108 1.389 0.0108 +BWU C18 C17 DOUBLE y 1.376 0.0130 1.376 0.0130 +BWU C17 C16 SINGLE y 1.385 0.0100 1.385 0.0100 +BWU C27 C23 SINGLE n 1.511 0.0118 1.511 0.0118 +BWU C27 C29 DOUBLE n 1.443 0.0200 1.443 0.0200 +BWU C29 C32 SINGLE y 1.401 0.0100 1.401 0.0100 +BWU C29 N1 SINGLE y 1.383 0.0100 1.383 0.0100 +BWU C32 C31 DOUBLE y 1.375 0.0151 1.375 0.0151 +BWU C31 C30 SINGLE y 1.407 0.0138 1.407 0.0138 +BWU C30 N1 SINGLE y 1.388 0.0100 1.388 0.0100 +BWU C30 C36 DOUBLE n 1.461 0.0100 1.461 0.0100 +BWU C36 N2 SINGLE y 1.388 0.0100 1.388 0.0100 +BWU C36 C35 SINGLE y 1.407 0.0138 1.407 0.0138 +BWU N2 C33 DOUBLE y 1.383 0.0100 1.383 0.0100 +BWU C35 C34 DOUBLE y 1.375 0.0151 1.375 0.0151 +BWU C34 C33 SINGLE y 1.401 0.0100 1.401 0.0100 +BWU C33 C25 SINGLE n 1.443 0.0200 1.443 0.0200 +BWU C25 C21 SINGLE n 1.511 0.0118 1.511 0.0118 +BWU C21 C1 DOUBLE y 1.389 0.0108 1.389 0.0108 +BWU C21 C5 SINGLE y 1.389 0.0108 1.389 0.0108 +BWU C1 C2 SINGLE y 1.385 0.0100 1.385 0.0100 +BWU C5 C4 DOUBLE y 1.385 0.0100 1.385 0.0100 +BWU C4 C3 SINGLE y 1.376 0.0151 1.376 0.0151 +BWU C3 C2 DOUBLE y 1.376 0.0130 1.376 0.0130 +BWU C10 H1 SINGLE n 1.085 0.0150 0.942 0.0169 +BWU C13 H2 SINGLE n 1.085 0.0150 0.944 0.0170 +BWU C15 H3 SINGLE n 1.085 0.0150 0.942 0.0169 +BWU C20 H4 SINGLE n 1.085 0.0150 0.942 0.0169 +BWU C11 H5 SINGLE n 1.085 0.0150 0.942 0.0169 +BWU C12 H6 SINGLE n 1.085 0.0150 0.943 0.0175 +BWU C19 H7 SINGLE n 1.085 0.0150 0.943 0.0175 +BWU C44 H8 SINGLE n 1.085 0.0150 0.943 0.0139 +BWU C41 H9 SINGLE n 1.085 0.0150 0.943 0.0173 +BWU C37 H11 SINGLE n 1.085 0.0150 0.943 0.0173 +BWU C38 H13 SINGLE n 1.085 0.0150 0.943 0.0139 +BWU C9 H14 SINGLE n 1.085 0.0150 0.943 0.0175 +BWU C8 H15 SINGLE n 1.085 0.0150 0.944 0.0170 +BWU C7 H16 SINGLE n 1.085 0.0150 0.943 0.0175 +BWU C6 H17 SINGLE n 1.085 0.0150 0.942 0.0169 +BWU C18 H18 SINGLE n 1.085 0.0150 0.944 0.0170 +BWU C17 H19 SINGLE n 1.085 0.0150 0.943 0.0175 +BWU C16 H20 SINGLE n 1.085 0.0150 0.942 0.0169 +BWU C14 H21 SINGLE n 1.085 0.0150 0.943 0.0175 +BWU C32 H22 SINGLE n 1.085 0.0150 0.943 0.0139 +BWU C31 H23 SINGLE n 1.085 0.0150 0.943 0.0173 +BWU C35 H24 SINGLE n 1.085 0.0150 0.943 0.0173 +BWU C34 H26 SINGLE n 1.085 0.0150 0.943 0.0139 +BWU C1 H27 SINGLE n 1.085 0.0150 0.942 0.0169 +BWU C5 H28 SINGLE n 1.085 0.0150 0.942 0.0169 +BWU C4 H29 SINGLE n 1.085 0.0150 0.943 0.0175 +BWU C3 H30 SINGLE n 1.085 0.0150 0.944 0.0170 +BWU C2 H31 SINGLE n 1.085 0.0150 0.943 0.0175 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +BWU CO N4 C43 126.9325 5.0 +BWU CO N4 C42 126.9325 5.0 +BWU CO N3 C40 126.9325 5.0 +BWU CO N3 C39 126.9325 5.0 +BWU CO N1 C29 126.9325 5.0 +BWU CO N1 C30 126.9325 5.0 +BWU CO N2 C36 126.9325 5.0 +BWU CO N2 C33 126.9325 5.0 +BWU C22 C10 C9 120.658 1.50 +BWU C22 C10 H1 119.669 1.50 +BWU C9 C10 H1 119.673 1.50 +BWU C12 C13 C14 119.916 1.50 +BWU C12 C13 H2 120.042 1.50 +BWU C14 C13 H2 120.042 1.50 +BWU C23 C15 C14 120.658 1.50 +BWU C23 C15 H3 119.669 1.50 +BWU C14 C15 H3 119.673 1.50 +BWU C19 C20 C24 120.658 1.50 +BWU C19 C20 H4 119.673 1.50 +BWU C24 C20 H4 119.669 1.50 +BWU C12 C11 C23 120.658 1.50 +BWU C12 C11 H5 119.673 1.50 +BWU C23 C11 H5 119.669 1.50 +BWU C13 C12 C11 120.223 1.50 +BWU C13 C12 H6 119.943 1.50 +BWU C11 C12 H6 119.833 1.50 +BWU C20 C19 C18 120.223 1.50 +BWU C20 C19 H7 119.833 1.50 +BWU C18 C19 H7 119.943 1.50 +BWU C41 C44 C43 107.995 3.00 +BWU C41 C44 H8 125.282 1.50 +BWU C43 C44 H8 126.722 1.50 +BWU C44 C41 C42 108.413 3.00 +BWU C44 C41 H9 125.263 1.50 +BWU C42 C41 H9 126.325 2.46 +BWU C44 C43 N4 109.051 2.03 +BWU C44 C43 C28 128.725 3.00 +BWU N4 C43 C28 122.224 3.00 +BWU C43 N4 C42 106.135 1.50 +BWU C41 C42 N4 108.406 1.50 +BWU C41 C42 C40 130.275 1.50 +BWU N4 C42 C40 121.319 2.35 +BWU C42 C40 C37 130.275 1.50 +BWU C42 C40 N3 121.319 2.35 +BWU C37 C40 N3 108.406 1.50 +BWU C40 C37 C38 108.413 3.00 +BWU C40 C37 H11 126.325 2.46 +BWU C38 C37 H11 125.263 1.50 +BWU C40 N3 C39 106.135 1.50 +BWU N3 C39 C38 109.051 2.03 +BWU N3 C39 C26 122.224 3.00 +BWU C38 C39 C26 128.725 3.00 +BWU C37 C38 C39 107.995 3.00 +BWU C37 C38 H13 125.282 1.50 +BWU C39 C38 H13 126.722 1.50 +BWU C39 C26 C22 118.855 3.00 +BWU C39 C26 C25 123.823 3.00 +BWU C22 C26 C25 117.322 3.00 +BWU C10 C22 C26 120.839 1.83 +BWU C10 C22 C6 118.322 1.50 +BWU C26 C22 C6 120.839 1.83 +BWU C10 C9 C8 120.223 1.50 +BWU C10 C9 H14 119.833 1.50 +BWU C8 C9 H14 119.943 1.50 +BWU C9 C8 C7 119.916 1.50 +BWU C9 C8 H15 120.042 1.50 +BWU C7 C8 H15 120.042 1.50 +BWU C8 C7 C6 120.223 1.50 +BWU C8 C7 H16 119.943 1.50 +BWU C6 C7 H16 119.833 1.50 +BWU C22 C6 C7 120.658 1.50 +BWU C22 C6 H17 119.669 1.50 +BWU C7 C6 H17 119.673 1.50 +BWU C43 C28 C24 118.855 3.00 +BWU C43 C28 C27 123.823 3.00 +BWU C24 C28 C27 117.322 3.00 +BWU C20 C24 C28 120.839 1.83 +BWU C20 C24 C16 118.322 1.50 +BWU C28 C24 C16 120.839 1.83 +BWU C19 C18 C17 119.916 1.50 +BWU C19 C18 H18 120.042 1.50 +BWU C17 C18 H18 120.042 1.50 +BWU C18 C17 C16 120.223 1.50 +BWU C18 C17 H19 119.943 1.50 +BWU C16 C17 H19 119.833 1.50 +BWU C24 C16 C17 120.658 1.50 +BWU C24 C16 H20 119.669 1.50 +BWU C17 C16 H20 119.673 1.50 +BWU C28 C27 C23 117.322 3.00 +BWU C28 C27 C29 123.823 3.00 +BWU C23 C27 C29 118.855 3.00 +BWU C15 C23 C11 118.322 1.50 +BWU C15 C23 C27 120.839 1.83 +BWU C11 C23 C27 120.839 1.83 +BWU C13 C14 C15 120.223 1.50 +BWU C13 C14 H21 119.943 1.50 +BWU C15 C14 H21 119.833 1.50 +BWU C27 C29 C32 128.725 3.00 +BWU C27 C29 N1 122.224 3.00 +BWU C32 C29 N1 109.051 2.03 +BWU C29 C32 C31 107.995 3.00 +BWU C29 C32 H22 126.722 1.50 +BWU C31 C32 H22 125.282 1.50 +BWU C32 C31 C30 108.413 3.00 +BWU C32 C31 H23 125.263 1.50 +BWU C30 C31 H23 126.325 2.46 +BWU C31 C30 N1 108.406 1.50 +BWU C31 C30 C36 130.275 1.50 +BWU N1 C30 C36 121.319 2.35 +BWU C29 N1 C30 106.135 1.50 +BWU C30 C36 N2 121.319 2.35 +BWU C30 C36 C35 130.275 1.50 +BWU N2 C36 C35 108.406 1.50 +BWU C36 N2 C33 106.135 1.50 +BWU C36 C35 C34 108.413 3.00 +BWU C36 C35 H24 126.325 2.46 +BWU C34 C35 H24 125.263 1.50 +BWU C35 C34 C33 107.995 3.00 +BWU C35 C34 H26 125.282 1.50 +BWU C33 C34 H26 126.722 1.50 +BWU N2 C33 C34 109.051 2.03 +BWU N2 C33 C25 122.224 3.00 +BWU C34 C33 C25 128.725 3.00 +BWU C26 C25 C33 123.823 3.00 +BWU C26 C25 C21 117.322 3.00 +BWU C33 C25 C21 118.855 3.00 +BWU C25 C21 C1 120.839 1.83 +BWU C25 C21 C5 120.839 1.83 +BWU C1 C21 C5 118.322 1.50 +BWU C21 C1 C2 120.658 1.50 +BWU C21 C1 H27 119.669 1.50 +BWU C2 C1 H27 119.673 1.50 +BWU C21 C5 C4 120.658 1.50 +BWU C21 C5 H28 119.669 1.50 +BWU C4 C5 H28 119.673 1.50 +BWU C5 C4 C3 120.223 1.50 +BWU C5 C4 H29 119.833 1.50 +BWU C3 C4 H29 119.943 1.50 +BWU C4 C3 C2 119.916 1.50 +BWU C4 C3 H30 120.042 1.50 +BWU C2 C3 H30 120.042 1.50 +BWU C1 C2 C3 120.223 1.50 +BWU C1 C2 H31 119.833 1.50 +BWU C3 C2 H31 119.943 1.50 +BWU N4 CO N3 90.06 6.12 +BWU N4 CO N1 90.06 6.12 +BWU N4 CO N2 180.0 9.02 +BWU N3 CO N1 180.0 9.02 +BWU N3 CO N2 90.06 6.12 +BWU N1 CO N2 90.06 6.12 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +BWU const_0 C9 C10 C22 C26 180.000 0.0 1 +BWU const_1 C22 C10 C9 C8 0.000 0.0 1 +BWU const_2 C41 C42 N4 C43 0.000 0.0 1 +BWU sp2_sp2_1 C37 C40 C42 C41 180.000 5.0 2 +BWU const_3 C38 C37 C40 C42 180.000 0.0 1 +BWU const_4 C42 C40 N3 C39 180.000 0.0 1 +BWU const_5 C40 C37 C38 C39 0.000 0.0 1 +BWU const_6 C26 C39 N3 C40 180.000 0.0 1 +BWU const_7 C37 C38 C39 C26 180.000 0.0 1 +BWU sp2_sp2_2 C25 C26 C39 N3 180.000 5.0 2 +BWU sp2_sp2_3 C10 C22 C26 C25 0.000 5.0 2 +BWU sp2_sp2_4 C33 C25 C26 C39 180.000 5.0 2 +BWU const_8 C26 C22 C6 C7 180.000 0.0 1 +BWU const_9 C7 C8 C9 C10 0.000 0.0 1 +BWU const_10 C12 C13 C14 C15 0.000 0.0 1 +BWU const_11 C11 C12 C13 C14 0.000 0.0 1 +BWU const_12 C6 C7 C8 C9 0.000 0.0 1 +BWU const_13 C22 C6 C7 C8 0.000 0.0 1 +BWU sp2_sp2_5 C20 C24 C28 C27 0.000 5.0 2 +BWU sp2_sp2_6 C23 C27 C28 C43 180.000 5.0 2 +BWU const_14 C17 C16 C24 C28 180.000 0.0 1 +BWU const_15 C16 C17 C18 C19 0.000 0.0 1 +BWU const_16 C24 C16 C17 C18 0.000 0.0 1 +BWU sp2_sp2_7 C15 C23 C27 C28 180.000 5.0 2 +BWU sp2_sp2_8 C28 C27 C29 C32 180.000 5.0 2 +BWU const_17 C14 C15 C23 C27 180.000 0.0 1 +BWU const_18 C13 C14 C15 C23 0.000 0.0 1 +BWU const_19 C27 C29 C32 C31 180.000 0.0 1 +BWU const_20 C27 C29 N1 C30 180.000 0.0 1 +BWU const_21 C30 C31 C32 C29 0.000 0.0 1 +BWU const_22 N1 C30 C31 C32 0.000 0.0 1 +BWU const_23 C31 C30 N1 C29 0.000 0.0 1 +BWU sp2_sp2_9 C31 C30 C36 N2 0.000 5.0 2 +BWU const_24 C30 C36 N2 C33 180.000 0.0 1 +BWU const_25 C34 C35 C36 C30 180.000 0.0 1 +BWU const_26 C25 C33 N2 C36 180.000 0.0 1 +BWU const_27 C33 C34 C35 C36 0.000 0.0 1 +BWU const_28 C25 C33 C34 C35 180.000 0.0 1 +BWU const_29 C19 C20 C24 C28 180.000 0.0 1 +BWU const_30 C18 C19 C20 C24 0.000 0.0 1 +BWU sp2_sp2_10 C26 C25 C33 N2 0.000 5.0 2 +BWU sp2_sp2_11 C1 C21 C25 C26 180.000 5.0 2 +BWU const_31 C2 C1 C21 C25 180.000 0.0 1 +BWU const_32 C25 C21 C5 C4 180.000 0.0 1 +BWU const_33 C21 C1 C2 C3 0.000 0.0 1 +BWU const_34 C3 C4 C5 C21 0.000 0.0 1 +BWU const_35 C2 C3 C4 C5 0.000 0.0 1 +BWU const_36 C1 C2 C3 C4 0.000 0.0 1 +BWU const_37 C12 C11 C23 C27 180.000 0.0 1 +BWU const_38 C23 C11 C12 C13 0.000 0.0 1 +BWU const_39 C17 C18 C19 C20 0.000 0.0 1 +BWU const_40 C42 C41 C44 C43 0.000 0.0 1 +BWU const_41 C28 C43 C44 C41 180.000 0.0 1 +BWU const_42 C44 C41 C42 N4 0.000 0.0 1 +BWU const_43 C28 C43 N4 C42 180.000 0.0 1 +BWU sp2_sp2_12 C27 C28 C43 C44 0.000 5.0 2 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +BWU plan-13 CO 0.060 +BWU plan-13 N4 0.060 +BWU plan-13 C43 0.060 +BWU plan-13 C42 0.060 +BWU plan-14 CO 0.060 +BWU plan-14 N3 0.060 +BWU plan-14 C40 0.060 +BWU plan-14 C39 0.060 +BWU plan-15 CO 0.060 +BWU plan-15 N1 0.060 +BWU plan-15 C29 0.060 +BWU plan-15 C30 0.060 +BWU plan-16 CO 0.060 +BWU plan-16 N2 0.060 +BWU plan-16 C36 0.060 +BWU plan-16 C33 0.060 +BWU plan-1 C10 0.020 +BWU plan-1 C22 0.020 +BWU plan-1 C26 0.020 +BWU plan-1 C6 0.020 +BWU plan-1 C7 0.020 +BWU plan-1 C8 0.020 +BWU plan-1 C9 0.020 +BWU plan-1 H1 0.020 +BWU plan-1 H14 0.020 +BWU plan-1 H15 0.020 +BWU plan-1 H16 0.020 +BWU plan-1 H17 0.020 +BWU plan-2 C28 0.020 +BWU plan-2 C40 0.020 +BWU plan-2 C41 0.020 +BWU plan-2 C42 0.020 +BWU plan-2 C43 0.020 +BWU plan-2 C44 0.020 +BWU plan-2 H8 0.020 +BWU plan-2 H9 0.020 +BWU plan-2 N4 0.020 +BWU plan-3 C26 0.020 +BWU plan-3 C37 0.020 +BWU plan-3 C38 0.020 +BWU plan-3 C39 0.020 +BWU plan-3 C40 0.020 +BWU plan-3 C42 0.020 +BWU plan-3 H11 0.020 +BWU plan-3 H13 0.020 +BWU plan-3 N3 0.020 +BWU plan-4 C11 0.020 +BWU plan-4 C12 0.020 +BWU plan-4 C13 0.020 +BWU plan-4 C14 0.020 +BWU plan-4 C15 0.020 +BWU plan-4 C23 0.020 +BWU plan-4 C27 0.020 +BWU plan-4 H2 0.020 +BWU plan-4 H21 0.020 +BWU plan-4 H3 0.020 +BWU plan-4 H5 0.020 +BWU plan-4 H6 0.020 +BWU plan-5 C16 0.020 +BWU plan-5 C17 0.020 +BWU plan-5 C18 0.020 +BWU plan-5 C19 0.020 +BWU plan-5 C20 0.020 +BWU plan-5 C24 0.020 +BWU plan-5 C28 0.020 +BWU plan-5 H18 0.020 +BWU plan-5 H19 0.020 +BWU plan-5 H20 0.020 +BWU plan-5 H4 0.020 +BWU plan-5 H7 0.020 +BWU plan-6 C27 0.020 +BWU plan-6 C29 0.020 +BWU plan-6 C30 0.020 +BWU plan-6 C31 0.020 +BWU plan-6 C32 0.020 +BWU plan-6 C36 0.020 +BWU plan-6 H22 0.020 +BWU plan-6 H23 0.020 +BWU plan-6 N1 0.020 +BWU plan-7 C25 0.020 +BWU plan-7 C30 0.020 +BWU plan-7 C33 0.020 +BWU plan-7 C34 0.020 +BWU plan-7 C35 0.020 +BWU plan-7 C36 0.020 +BWU plan-7 H24 0.020 +BWU plan-7 H26 0.020 +BWU plan-7 N2 0.020 +BWU plan-8 C1 0.020 +BWU plan-8 C2 0.020 +BWU plan-8 C21 0.020 +BWU plan-8 C25 0.020 +BWU plan-8 C3 0.020 +BWU plan-8 C4 0.020 +BWU plan-8 C5 0.020 +BWU plan-8 H27 0.020 +BWU plan-8 H28 0.020 +BWU plan-8 H29 0.020 +BWU plan-8 H30 0.020 +BWU plan-8 H31 0.020 +BWU plan-9 C22 0.020 +BWU plan-9 C25 0.020 +BWU plan-9 C26 0.020 +BWU plan-9 C39 0.020 +BWU plan-10 C24 0.020 +BWU plan-10 C27 0.020 +BWU plan-10 C28 0.020 +BWU plan-10 C43 0.020 +BWU plan-11 C23 0.020 +BWU plan-11 C27 0.020 +BWU plan-11 C28 0.020 +BWU plan-11 C29 0.020 +BWU plan-12 C21 0.020 +BWU plan-12 C25 0.020 +BWU plan-12 C26 0.020 +BWU plan-12 C33 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +BWU ring-1 C10 YES +BWU ring-1 C22 YES +BWU ring-1 C9 YES +BWU ring-1 C8 YES +BWU ring-1 C7 YES +BWU ring-1 C6 YES +BWU ring-2 C44 YES +BWU ring-2 C41 YES +BWU ring-2 C43 YES +BWU ring-2 N4 YES +BWU ring-2 C42 YES +BWU ring-3 C40 YES +BWU ring-3 C37 YES +BWU ring-3 N3 YES +BWU ring-3 C39 YES +BWU ring-3 C38 YES +BWU ring-4 C13 YES +BWU ring-4 C15 YES +BWU ring-4 C11 YES +BWU ring-4 C12 YES +BWU ring-4 C23 YES +BWU ring-4 C14 YES +BWU ring-5 C20 YES +BWU ring-5 C19 YES +BWU ring-5 C24 YES +BWU ring-5 C18 YES +BWU ring-5 C17 YES +BWU ring-5 C16 YES +BWU ring-6 C29 YES +BWU ring-6 C32 YES +BWU ring-6 C31 YES +BWU ring-6 C30 YES +BWU ring-6 N1 YES +BWU ring-7 C36 YES +BWU ring-7 N2 YES +BWU ring-7 C35 YES +BWU ring-7 C34 YES +BWU ring-7 C33 YES +BWU ring-8 C21 YES +BWU ring-8 C1 YES +BWU ring-8 C5 YES +BWU ring-8 C4 YES +BWU ring-8 C3 YES +BWU ring-8 C2 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BWU acedrg 311 'dictionary generator' +BWU 'acedrg_database' 12 'data source' +BWU rdkit 2019.09.1 'Chemoinformatics tool' +BWU servalcat 0.4.93 'optimization tool' +BWU metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/C1O.cif b/c/C1O.cif index c95b647c4..159bb81bb 100644 --- a/c/C1O.cif +++ b/c/C1O.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -C1O C1O 'CU-O LINKAGE ' NON-POLYMER 2 2 . +C1O C1O "CU-O LINKAGE" NON-POLYMER 1 0 . data_comp_C1O loop_ @@ -15,21 +15,12 @@ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -C1O O3 O O 0.000 0.000 0.000 0.000 -C1O CU4 CU CU 0.000 -0.876 0.000 0.882 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -C1O O3 n/a CU4 START -C1O CU4 O3 . END +_chem_comp_atom.charge +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +C1O CU4 CU CU 0.00 34.637 11.824 57.055 +C1O O3 O O -2.00 33.252 11.857 58.470 loop_ _chem_comp_bond.comp_id @@ -40,4 +31,15 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -C1O CU4 O3 double 1.915 0.020 1.915 0.020 +C1O CU4 O3 DOUB 1.98 0.2 1.98 0.2 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +C1O acedrg 311 'dictionary generator' +C1O 'acedrg_database' 12 'data source' +C1O rdkit 2019.09.1 'Chemoinformatics tool' +C1O metalCoord 0.1.63 'metal coordination analysis' +C1O servalcat 0.4.93 'optimization tool' diff --git a/c/C2C.cif b/c/C2C.cif index 2d60b27a9..78b559f03 100644 --- a/c/C2C.cif +++ b/c/C2C.cif @@ -7,31 +7,22 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -C2C C2C 'CU-CL-CU LINKAGE ' NON-POLYMER 3 3 . +C2C C2C "CU-CL-CU LINKAGE" NON-POLYMER 1 0 . data_comp_C2C loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -C2C CU3 CU CU 0.000 0.000 0.000 0.000 -C2C CL CL CL 0.000 -1.860 0.000 0.000 -C2C CU2 CU CU 0.000 -3.720 0.000 0.000 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -C2C CU3 n/a CL START -C2C CL CU3 CU2 . -C2C CU2 CL . END +C2C CU2 CU2 CU CU 0.00 18.020 10.999 38.734 +C2C CL CL CL CL -1.00 16.094 9.766 38.239 +C2C CU3 CU3 CU CU 0.00 14.148 8.543 37.799 loop_ _chem_comp_bond.comp_id @@ -42,24 +33,16 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -C2C CU2 CL single 2.475 0.020 2.475 0.020 -C2C CL CU3 single 2.475 0.020 2.475 0.020 - -loop_ -_chem_comp_angle.comp_id -_chem_comp_angle.atom_id_1 -_chem_comp_angle.atom_id_2 -_chem_comp_angle.atom_id_3 -_chem_comp_angle.value_angle -_chem_comp_angle.value_angle_esd -C2C CU3 CL CU2 180.000 3.000 +C2C CU2 CL SING 2.34 0.2 2.34 0.2 +C2C CL CU3 SING 2.34 0.2 2.34 0.2 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -C2C chir_01 CL CU3 CU2 . cross0 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +C2C acedrg 311 'dictionary generator' +C2C 'acedrg_database' 12 'data source' +C2C rdkit 2019.09.1 'Chemoinformatics tool' +C2C metalCoord 0.1.63 'metal coordination analysis' +C2C servalcat 0.4.93 'optimization tool' diff --git a/c/C2O.cif b/c/C2O.cif index 3a3b099eb..e38642181 100644 --- a/c/C2O.cif +++ b/c/C2O.cif @@ -7,31 +7,22 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -C2O C2O 'CU-O-CU LINKAGE ' NON-POLYMER 3 3 . +C2O C2O "CU-O-CU LINKAGE" NON-POLYMER 1 0 . data_comp_C2O loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -C2O CU3 CU CU 0.000 0.000 0.000 0.000 -C2O O1 O O2 0.000 -1.492 0.000 -0.152 -C2O CU2 CU CU 0.000 -1.778 0.000 -1.624 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -C2O CU3 n/a O1 START -C2O O1 CU3 CU2 . -C2O CU2 O1 . END +C2O CU2 CU2 CU CU 0.00 38.260 12.703 55.930 +C2O CU3 CU3 CU CU 0.00 35.737 11.427 53.537 +C2O O1 O1 O O -2.00 37.495 12.004 54.243 loop_ _chem_comp_bond.comp_id @@ -42,14 +33,16 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -C2O CU2 O1 single 2.010 0.020 2.010 0.020 -C2O O1 CU3 single 2.010 0.020 2.010 0.020 +C2O CU2 O1 SING 1.98 0.2 1.98 0.2 +C2O CU3 O1 SING 1.98 0.2 1.98 0.2 loop_ -_chem_comp_angle.comp_id -_chem_comp_angle.atom_id_1 -_chem_comp_angle.atom_id_2 -_chem_comp_angle.atom_id_3 -_chem_comp_angle.value_angle -_chem_comp_angle.value_angle_esd -C2O CU3 O1 CU2 120.000 3.000 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +C2O acedrg 311 'dictionary generator' +C2O 'acedrg_database' 12 'data source' +C2O rdkit 2019.09.1 'Chemoinformatics tool' +C2O metalCoord 0.1.63 'metal coordination analysis' +C2O servalcat 0.4.93 'optimization tool' diff --git a/c/C4R.cif b/c/C4R.cif index 0d9bae710..a037ed1c7 100644 --- a/c/C4R.cif +++ b/c/C4R.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -C4R C4R "(R)-2-amino-3-(bicyclo[2.2.1]hepta-2,5-dien-7-ylthio)propanoic acid rhodium" peptide 31 15 . +C4R C4R "(R)-2-amino-3-(bicyclo[2.2.1]hepta-2,5-dien-7-ylthio)propanoic acid rhodium" peptide 29 14 . data_comp_C4R loop_ @@ -20,78 +20,114 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -C4R OXT OXT O OC -1 -17.497 -40.940 2.300 -C4R O O O O 0 -19.439 -40.648 1.251 -C4R C C C C 0 -18.732 -41.106 2.176 -C4R CA CA C CH1 0 -19.444 -41.946 3.253 -C4R N N N NT3 1 -18.761 -43.262 3.364 -C4R CB CB C CH2 0 -19.488 -41.265 4.624 -C4R SG SG S SH1 0 -19.752 -39.464 4.420 -C4R C15 C15 C CH1 0 -21.375 -38.928 5.010 -C4R C13 C13 C CH1 0 -21.349 -37.768 6.016 -C4R C12 C12 C CR56 0 -20.252 -36.915 5.415 -C4R C11 C11 C CR56 0 -20.345 -37.196 4.081 -C4R C16 C16 C CH2 0 -22.672 -37.033 5.757 -C4R C17 C17 C CH2 0 -22.828 -37.118 4.248 -C4R C10 C10 C CH1 0 -21.621 -37.972 3.845 -C4R RH RH RH RH 1 -18.381 -38.480 6.051 -C4R HA HA H H 0 -20.378 -42.103 2.962 -C4R H HN H H 0 -19.164 -43.769 3.992 -C4R H2 HNA H H 0 -17.896 -43.146 3.589 -C4R H3 H1 H H 0 -18.802 -43.692 2.572 -C4R HB HB H H 0 -18.642 -41.420 5.095 -C4R HBA HBA H H 0 -20.222 -41.644 5.153 -C4R HSG HSG H HSH1 0 -19.468 -39.070 3.296 -C4R H15 H15 H H 0 -22.073 -39.624 5.141 -C4R H13 H13 H H 0 -21.203 -38.042 6.956 -C4R H16 H16 H H 0 -22.619 -36.101 6.055 -C4R H16A H16A H H 0 -23.416 -37.471 6.217 -C4R H17 H17 H H 0 -22.789 -36.232 3.834 -C4R H17A H17A H H 0 -23.670 -37.552 4.000 -C4R H10 H10 H H 0 -21.683 -38.408 2.959 +C4R RH RH RH RH 0.00 -18.898 -38.038 6.628 +C4R OXT OXT O OC -1 -17.890 -39.925 1.148 +C4R O O O O 0 -20.061 -39.425 1.151 +C4R C C C C 0 -19.057 -40.027 1.595 +C4R CA CA C CH1 0 -19.279 -40.970 2.793 +C4R N N N NT3 1 -18.673 -42.297 2.489 +C4R CB CB C CH2 0 -18.792 -40.364 4.105 +C4R SG SG S S2 0 -19.323 -38.645 4.424 +C4R C15 C15 C CH1 0 -21.135 -38.633 4.571 +C4R C13 C13 C CH1 0 -21.626 -39.277 5.882 +C4R C12 C12 C CR56 0 -20.886 -38.350 6.829 +C4R C11 C11 C CR56 0 -20.867 -37.143 6.281 +C4R C16 C16 C CH2 0 -23.141 -38.879 5.881 +C4R C17 C17 C CH2 0 -23.128 -37.462 5.246 +C4R C10 C10 C CH1 0 -21.608 -37.220 4.957 +C4R HA HA H H 0 -20.255 -41.112 2.889 +C4R H H H H 0 -18.817 -42.873 3.170 +C4R H2 H2 H H 0 -17.785 -42.211 2.354 +C4R H3 H3 H H 0 -19.048 -42.638 1.743 +C4R HB HB H H 0 -17.811 -40.395 4.118 +C4R HBA HBA H H 0 -19.105 -40.929 4.845 +C4R H15 H15 H H 0 -21.529 -39.001 3.741 +C4R H13 H13 H H 0 -21.439 -40.243 5.984 +C4R H12 H12 H H 0 -20.507 -38.593 7.663 +C4R H11 H11 H H 0 -20.463 -36.369 6.647 +C4R H16 H16 H H 0 -23.501 -38.855 6.794 +C4R H16A H16A H H 0 -23.674 -39.505 5.343 +C4R H17 H17 H H 0 -23.480 -36.790 5.870 +C4R H17A H17A H H 0 -23.656 -37.437 4.418 +C4R H10 H10 H H 0 -21.407 -36.505 4.304 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +C4R OXT O(CCO) +C4R O O(CCO) +C4R C C(CCHN)(O)2 +C4R CA C(CHHS)(NH3)(COO)(H) +C4R N N(CCCH)(H)3 +C4R CB C(SC[5,5])(CCHN)(H)2 +C4R SG S(C[5,5]C[5,5,6]2H)(CCHH) +C4R C15 C[5,5](C[5,5,6]C[5,6]2H)2(SC)(H){6|H<1>} +C4R C13 C[5,5,6](C[5,5]C[5,5,6]HS)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]H)(H){4|H<1>} +C4R C12 C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]H)(H){1|C<4>,1|S<2>,4|H<1>} +C4R C11 C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]H)(H){1|C<4>,1|S<2>,4|H<1>} +C4R C16 C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(H)2{1|C<3>,1|S<2>,3|H<1>} +C4R C17 C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(H)2{1|C<3>,1|S<2>,3|H<1>} +C4R C10 C[5,5,6](C[5,5]C[5,5,6]HS)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]H)(H){4|H<1>} +C4R HA H(CCCN) +C4R H H(NCHH) +C4R H2 H(NCHH) +C4R H3 H(NCHH) +C4R HB H(CCHS) +C4R HBA H(CCHS) +C4R H15 H(C[5,5]C[5,5,6]2S) +C4R H13 H(C[5,5,6]C[5,5]C[5,6]2) +C4R H12 H(C[5,6]C[5,5,6]C[5,6]) +C4R H11 H(C[5,6]C[5,5,6]C[5,6]) +C4R H16 H(C[5,6]C[5,5,6]C[5,6]H) +C4R H16A H(C[5,6]C[5,5,6]C[5,6]H) +C4R H17 H(C[5,6]C[5,5,6]C[5,6]H) +C4R H17A H(C[5,6]C[5,5,6]C[5,6]H) +C4R H10 H(C[5,5,6]C[5,5]C[5,6]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd +C4R SG RH SINGLE n 2.34 0.04 2.34 0.04 +C4R RH C12 SINGLE n 2.01 0.07 2.01 0.07 +C4R RH C11 SINGLE n 2.180 0.04 2.180 0.04 C4R OXT C SINGLE n 1.251 0.0183 1.251 0.0183 C4R O C DOUBLE n 1.251 0.0183 1.251 0.0183 C4R C CA SINGLE n 1.538 0.0113 1.538 0.0113 C4R CA N SINGLE n 1.487 0.0100 1.487 0.0100 -C4R CA CB SINGLE n 1.529 0.0100 1.529 0.0100 -C4R CB SG SINGLE n 1.829 0.0200 1.829 0.0200 -C4R SG C15 SINGLE n 1.804 0.0152 1.804 0.0152 -C4R SG RH SINGLE n 2.356 0.0470 2.356 0.0470 -C4R C15 C10 SINGLE n 1.536 0.0133 1.536 0.0133 -C4R C15 C13 SINGLE n 1.536 0.0133 1.536 0.0133 -C4R C13 C16 SINGLE n 1.533 0.0139 1.533 0.0139 -C4R C13 C12 SINGLE n 1.515 0.0107 1.515 0.0107 -C4R C12 C11 DOUBLE n 1.367 0.0200 1.367 0.0200 -C4R C11 RH SINGLE n 2.700 0.0820 2.700 0.0820 -C4R C12 RH SINGLE n 2.700 0.0820 2.700 0.0820 -C4R C11 C10 SINGLE n 1.508 0.0100 1.508 0.0100 -C4R C16 C17 SINGLE n 1.513 0.0200 1.513 0.0200 -C4R C17 C10 SINGLE n 1.533 0.0139 1.533 0.0139 -C4R CA HA SINGLE n 1.089 0.0100 0.991 0.0200 -C4R N H SINGLE n 1.036 0.0160 0.902 0.0102 -C4R N H2 SINGLE n 1.036 0.0160 0.902 0.0102 -C4R N H3 SINGLE n 1.036 0.0160 0.902 0.0102 -C4R CB HB SINGLE n 1.089 0.0100 0.981 0.0162 -C4R CB HBA SINGLE n 1.089 0.0100 0.981 0.0162 -C4R SG HSG SINGLE n 1.338 0.0100 1.225 0.0200 -C4R C15 H15 SINGLE n 1.089 0.0100 0.993 0.0143 -C4R C13 H13 SINGLE n 1.089 0.0100 0.989 0.0170 -C4R C16 H16 SINGLE n 1.089 0.0100 0.979 0.0181 -C4R C16 H16A SINGLE n 1.089 0.0100 0.979 0.0181 -C4R C17 H17 SINGLE n 1.089 0.0100 0.979 0.0181 -C4R C17 H17A SINGLE n 1.089 0.0100 0.979 0.0181 -C4R C10 H10 SINGLE n 1.089 0.0100 0.989 0.0170 +C4R CA CB SINGLE n 1.518 0.0126 1.518 0.0126 +C4R CB SG SINGLE n 1.816 0.0195 1.816 0.0195 +C4R SG C15 SINGLE n 1.818 0.0116 1.818 0.0116 +C4R C15 C10 SINGLE n 1.537 0.0164 1.537 0.0164 +C4R C15 C13 SINGLE n 1.537 0.0164 1.537 0.0164 +C4R C13 C16 SINGLE n 1.552 0.0165 1.552 0.0165 +C4R C13 C12 SINGLE n 1.510 0.0129 1.510 0.0129 +C4R C12 C11 DOUBLE n 1.312 0.0200 1.312 0.0200 +C4R C11 C10 SINGLE n 1.510 0.0129 1.510 0.0129 +C4R C16 C17 SINGLE n 1.550 0.0117 1.550 0.0117 +C4R C17 C10 SINGLE n 1.552 0.0165 1.552 0.0165 +C4R CA HA SINGLE n 1.092 0.0100 0.991 0.0200 +C4R N H SINGLE n 1.018 0.0520 0.902 0.0102 +C4R N H2 SINGLE n 1.018 0.0520 0.902 0.0102 +C4R N H3 SINGLE n 1.018 0.0520 0.902 0.0102 +C4R CB HB SINGLE n 1.092 0.0100 0.982 0.0125 +C4R CB HBA SINGLE n 1.092 0.0100 0.982 0.0125 +C4R C15 H15 SINGLE n 1.092 0.0100 0.987 0.0156 +C4R C13 H13 SINGLE n 1.092 0.0100 0.989 0.0200 +C4R C12 H12 SINGLE n 1.085 0.0150 0.947 0.0200 +C4R C11 H11 SINGLE n 1.085 0.0150 0.947 0.0200 +C4R C16 H16 SINGLE n 1.092 0.0100 0.982 0.0145 +C4R C16 H16A SINGLE n 1.092 0.0100 0.982 0.0145 +C4R C17 H17 SINGLE n 1.092 0.0100 0.982 0.0145 +C4R C17 H17A SINGLE n 1.092 0.0100 0.982 0.0145 +C4R C10 H10 SINGLE n 1.092 0.0100 0.989 0.0200 loop_ _chem_comp_angle.comp_id @@ -100,65 +136,67 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -C4R OXT C O 125.689 1.50 -C4R OXT C CA 117.156 1.94 -C4R O C CA 117.156 1.94 -C4R C CA N 109.364 1.50 -C4R C CA CB 110.937 3.00 -C4R C CA HA 108.569 1.50 -C4R N CA CB 110.363 2.25 -C4R N CA HA 108.374 1.50 -C4R CB CA HA 108.195 2.56 -C4R CA N H 109.887 3.00 -C4R CA N H2 109.887 3.00 -C4R CA N H3 109.887 3.00 +C4R RH SG CB 109.47 5.0 +C4R RH SG C15 109.47 5.0 +C4R OXT C O 125.747 1.50 +C4R OXT C CA 117.126 1.50 +C4R O C CA 117.126 1.50 +C4R C CA N 109.504 1.50 +C4R C CA CB 111.339 3.00 +C4R C CA HA 108.362 1.50 +C4R N CA CB 113.399 3.00 +C4R N CA HA 107.886 1.50 +C4R CB CA HA 107.706 1.72 +C4R CA N H 109.684 2.12 +C4R CA N H2 109.684 2.12 +C4R CA N H3 109.684 2.12 C4R H N H2 109.032 3.00 C4R H N H3 109.032 3.00 C4R H2 N H3 109.032 3.00 -C4R CA CB SG 108.457 3.00 -C4R CA CB HB 108.613 1.50 -C4R CA CB HBA 108.613 1.50 -C4R SG CB HB 108.589 1.50 -C4R SG CB HBA 108.589 1.50 -C4R HB CB HBA 107.778 1.78 -C4R CB SG C15 109.471 3.00 -C4R CB SG RH 98.000 3.00 -C4R CB SG HSG 109.471 3.00 -C4R C15 SG RH 98.000 3.00 -C4R C15 SG HSG 109.471 3.00 -C4R RH SG HSG 109.471 3.00 -C4R SG C15 C10 105.193 3.00 -C4R SG C15 C13 109.471 3.00 -C4R SG C15 H15 110.371 3.00 -C4R C10 C15 C13 93.523 1.50 -C4R C10 C15 H15 113.912 1.50 -C4R C13 C15 H15 115.158 1.50 -C4R C15 C13 C16 102.542 2.56 -C4R C15 C13 C12 101.291 1.88 -C4R C15 C13 H13 113.407 1.50 -C4R C16 C13 C12 107.766 3.00 -C4R C16 C13 H13 113.266 1.73 -C4R C12 C13 H13 110.670 3.00 -C4R C13 C12 C11 110.010 3.00 -C4R C12 C11 C10 113.544 3.00 -C4R C13 C16 C17 103.583 3.00 -C4R C13 C16 H16 110.889 2.04 -C4R C13 C16 H16A 110.889 2.04 -C4R C17 C16 H16 111.180 1.50 -C4R C17 C16 H16A 111.180 1.50 -C4R H16 C16 H16A 108.841 1.50 -C4R C16 C17 C10 101.905 1.50 -C4R C16 C17 H17 111.180 1.50 -C4R C16 C17 H17A 111.180 1.50 -C4R C10 C17 H17 111.126 1.50 -C4R C10 C17 H17A 111.126 1.50 -C4R H17 C17 H17A 109.035 1.50 -C4R C15 C10 C11 103.108 3.00 -C4R C15 C10 C17 103.965 2.85 -C4R C15 C10 H10 113.912 1.50 -C4R C11 C10 C17 106.158 3.00 -C4R C11 C10 H10 110.670 3.00 -C4R C17 C10 H10 114.627 1.50 +C4R CA CB SG 112.610 3.00 +C4R CA CB HB 109.258 1.50 +C4R CA CB HBA 109.258 1.50 +C4R SG CB HB 109.303 1.50 +C4R SG CB HBA 109.303 1.50 +C4R HB CB HBA 108.019 1.91 +C4R CB SG C15 102.537 3.00 +C4R SG C15 C10 111.376 3.00 +C4R SG C15 C13 111.376 3.00 +C4R SG C15 H15 108.639 3.00 +C4R C10 C15 C13 94.399 1.50 +C4R C10 C15 H15 112.489 2.84 +C4R C13 C15 H15 112.489 2.84 +C4R C15 C13 C16 100.757 1.65 +C4R C15 C13 C12 98.201 2.36 +C4R C15 C13 H13 115.889 1.50 +C4R C16 C13 C12 104.425 3.00 +C4R C16 C13 H13 115.629 1.50 +C4R C12 C13 H13 116.255 1.69 +C4R C13 C12 C11 107.708 1.50 +C4R C13 C12 H12 126.000 3.00 +C4R C11 C12 H12 126.291 3.00 +C4R C12 C11 C10 107.708 1.50 +C4R C12 C11 H11 126.291 3.00 +C4R C10 C11 H11 126.000 3.00 +C4R C13 C16 C17 102.977 1.50 +C4R C13 C16 H16 111.108 1.50 +C4R C13 C16 H16A 111.108 1.50 +C4R C17 C16 H16 111.191 1.50 +C4R C17 C16 H16A 111.191 1.50 +C4R H16 C16 H16A 108.995 2.00 +C4R C16 C17 C10 102.977 1.50 +C4R C16 C17 H17 111.191 1.50 +C4R C16 C17 H17A 111.191 1.50 +C4R C10 C17 H17 111.108 1.50 +C4R C10 C17 H17A 111.108 1.50 +C4R H17 C17 H17A 108.995 2.00 +C4R C15 C10 C11 98.201 2.36 +C4R C15 C10 C17 100.757 1.65 +C4R C15 C10 H10 115.889 1.50 +C4R C11 C10 C17 104.425 3.00 +C4R C11 C10 H10 116.255 1.69 +C4R C17 C10 H10 115.629 1.50 +C4R SG RH C12 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -170,18 +208,19 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -C4R sp2_sp3_1 C12 C11 C10 C15 0.000 10.0 6 -C4R sp3_sp3_19 C13 C16 C17 C10 -60.000 10.0 3 -C4R sp3_sp3_28 C15 C10 C17 C16 60.000 10.0 3 -C4R sp2_sp3_17 OXT C CA N 0.000 10.0 6 -C4R sp3_sp3_55 C CA N H 180.000 10.0 3 -C4R sp3_sp3_64 C CA CB SG 180.000 10.0 3 -C4R sp3_sp3_73 CA CB SG C15 180.000 10.0 3 -C4R sp3_sp3_38 C10 C15 SG CB 180.000 10.0 3 -C4R sp3_sp3_1 C11 C10 C15 SG 60.000 10.0 3 -C4R sp3_sp3_47 C16 C13 C15 SG 60.000 10.0 3 -C4R sp3_sp3_10 C15 C13 C16 C17 60.000 10.0 3 -C4R sp2_sp3_7 C11 C12 C13 C15 0.000 10.0 6 +C4R chi1 N CA CB SG -60.000 10.0 3 +C4R sp3_sp3_1 C11 C10 C15 C13 60.000 10.0 3 +C4R sp3_sp3_2 C15 C10 C17 C16 60.000 10.0 3 +C4R sp2_sp3_1 C12 C11 C10 C15 0.000 20.0 6 +C4R sp2_sp2_1 C10 C11 C12 C13 0.000 5.0 1 +C4R sp2_sp3_2 C11 C12 C13 C15 0.000 20.0 6 +C4R sp3_sp3_3 C16 C13 C15 C10 180.000 10.0 3 +C4R sp3_sp3_4 C15 C13 C16 C17 60.000 10.0 3 +C4R sp3_sp3_5 C10 C15 SG CB 180.000 10.0 3 +C4R sp3_sp3_6 C13 C16 C17 C10 -60.000 10.0 3 +C4R sp3_sp3_7 C CA N H 180.000 10.0 3 +C4R sp3_sp3_8 CA CB SG C15 180.000 10.0 3 +C4R sp2_sp3_3 OXT C CA N 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -192,10 +231,9 @@ _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign C4R chir_1 CA N CB C negative -C4R chir_2 SG RH C15 CB positive -C4R chir_3 C15 SG C10 C13 positive -C4R chir_4 C13 C15 C12 C16 negative -C4R chir_5 C10 C15 C11 C17 positive +C4R chir_2 C15 SG C10 C13 positive +C4R chir_3 C13 C15 C12 C16 negative +C4R chir_4 C10 C15 C11 C17 positive loop_ _chem_comp_plane_atom.comp_id @@ -206,27 +244,44 @@ C4R plan-1 C 0.020 C4R plan-1 CA 0.020 C4R plan-1 O 0.020 C4R plan-1 OXT 0.020 +C4R plan-2 C11 0.020 +C4R plan-2 C12 0.020 +C4R plan-2 C13 0.020 +C4R plan-2 H12 0.020 +C4R plan-3 C10 0.020 +C4R plan-3 C11 0.020 +C4R plan-3 C12 0.020 +C4R plan-3 H11 0.020 loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -C4R InChI InChI 1.02b "InChI=1/C10H13NO2S.Rh/c11-8(10(12)13)5-14-9-6-1-2-7(9)4-3-6;/h6-9H,1-2,5,11H2,(H,12,13);/p+1/t6-,7+,8-,9+;/m0./s1/fC10H14NO2S.Rh/h12,14H;/q+1;/rC10H14NO2RhS/c11-6(10(12)13)3-15-9-4-1-2-5(9)8-7(4)14(8)15/h4-6,9,15H,1-3,11H2,(H,12,13)/q+1/t4-,5+,6-,9+/m0/s1/f/h12H" -C4R InChIKey InChI 1.02b HXNBRNQPOJLSEY-BQXSERJRDO -C4R SMILES_CANONICAL CACTVS 3.341 "N[C@@H](C[SH]1C2[C@@H]3CC[C@H]2C4=C3[Rh+]14)C(O)=O" -C4R SMILES CACTVS 3.341 "N[CH](C[SH]1C2[CH]3CC[CH]2C4=C3[Rh+]14)C(O)=O" -C4R SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1C[C@@H]2C3[C@H]1C4=C2[Rh+]4[S@H]3C[C@@H](C(=O)O)N" -C4R SMILES "OpenEye OEToolkits" 1.5.0 "C1CC2C3C1C4=C2[Rh+]4S3CC(C(=O)O)N" +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +C4R ring-1 C13 NO +C4R ring-1 C12 NO +C4R ring-1 C11 NO +C4R ring-1 C16 NO +C4R ring-1 C17 NO +C4R ring-1 C10 NO +C4R ring-2 C15 NO +C4R ring-2 C13 NO +C4R ring-2 C12 NO +C4R ring-2 C11 NO +C4R ring-2 C10 NO +C4R ring-3 C15 NO +C4R ring-3 C13 NO +C4R ring-3 C16 NO +C4R ring-3 C17 NO +C4R ring-3 C10 NO loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -C4R acedrg 271 "dictionary generator" -C4R acedrg_database 12 "data source" -C4R rdkit 2019.09.1 "Chemoinformatics tool" -C4R refmac5 5.8.0405 "optimization tool" -C4R servalcat 0.3.9 'optimization tool' +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +C4R acedrg 311 'dictionary generator' +C4R 'acedrg_database' 12 'data source' +C4R rdkit 2019.09.1 'Chemoinformatics tool' +C4R servalcat 0.4.93 'optimization tool' +C4R metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/C7P.cif b/c/C7P.cif index a5ffb9b3f..f38dc9b4d 100644 --- a/c/C7P.cif +++ b/c/C7P.cif @@ -7,39 +7,40 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -C7P C7P 'cis-diammine(pyridine)chloroplatinum' NON-POLYMER 21 10 . +C7P C7P cis-diammine(pyridine)chloroplatinum(II) NON-POLYMER 20 9 . data_comp_C7P loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -C7P CL1 CL CL 0.000 0.000 0.000 0.000 -C7P PT1 PT PT 2.000 1.191 -0.876 -1.762 -C7P N2 N NT3 0.000 2.232 -1.271 -3.349 -C7P HND H H 0.000 2.454 -2.245 -3.368 -C7P HNA H H 0.000 3.077 -0.735 -3.335 -C7P HN H H 0.000 1.702 -1.034 -4.163 -C7P N3 N NT3 0.000 0.221 -2.460 -2.236 -C7P HNE H H 0.000 -0.658 -2.467 -1.760 -C7P HNC H H 0.000 0.750 -3.267 -1.972 -C7P HNB H H 0.000 0.064 -2.472 -3.224 -C7P N1 N NR6 0.000 2.299 0.659 -1.553 -C7P C5 C CR16 0.000 3.174 0.699 -0.536 -C7P H6 H H 0.000 3.234 -0.131 0.158 -C7P C4 C CR16 0.000 4.006 1.804 -0.371 -C7P H5 H H 0.000 4.708 1.841 0.452 -C7P C3 C CR16 0.000 3.927 2.862 -1.273 -C7P H4 H H 0.000 4.571 3.725 -1.163 -C7P C2 C CR16 0.000 3.012 2.796 -2.317 -C7P H3 H H 0.000 2.929 3.609 -3.028 -C7P C1 C CR16 0.000 2.202 1.670 -2.434 -C7P H2 H H 0.000 1.485 1.607 -3.243 +C7P PT1 PT1 PT PT 1.00 87.212 36.915 7.248 +C7P N1 N1 N NRD6 1 87.634 38.866 7.496 +C7P C1 C1 C CR16 0 87.234 39.793 6.622 +C7P C2 C2 C CR16 0 87.504 41.126 6.767 +C7P C3 C3 C CR16 0 88.217 41.535 7.857 +C7P C4 C4 C CR16 0 88.638 40.608 8.765 +C7P C5 C5 C CR16 0 88.330 39.294 8.553 +C7P N2 N2 N N33 1 88.585 36.921 5.875 +C7P N3 N3 N N33 1 86.874 35.032 6.631 +C7P CL1 CL1 CL CL -1 85.531 36.893 8.818 +C7P H2 H2 H H 0 86.742 39.512 5.869 +C7P H3 H3 H H 0 87.203 41.749 6.127 +C7P H4 H4 H H 0 88.416 42.447 7.980 +C7P H5 H5 H H 0 89.132 40.869 9.525 +C7P H6 H6 H H 0 88.621 38.655 9.182 +C7P HN HN H H 0 88.221 37.042 5.063 +C7P HNA HNA H H 0 89.029 36.140 5.864 +C7P HND HND H H 0 89.187 37.575 6.007 +C7P HNB HNB H H 0 86.048 34.764 6.860 +C7P HNC HNC H H 0 87.462 34.463 7.001 +C7P HNE HNE H H 0 86.948 34.966 5.738 loop_ _chem_comp_tree.comp_id @@ -48,58 +49,84 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type C7P CL1 n/a PT1 START -C7P PT1 CL1 N1 . -C7P N2 PT1 HN . -C7P HND N2 . . -C7P HNA N2 . . -C7P HN N2 . . -C7P N3 PT1 HNB . -C7P HNE N3 . . -C7P HNC N3 . . -C7P HNB N3 . . -C7P N1 PT1 C5 . -C7P C5 N1 C4 . -C7P H6 C5 . . -C7P C4 C5 C3 . -C7P H5 C4 . . -C7P C3 C4 C2 . -C7P H4 C3 . . -C7P C2 C3 C1 . -C7P H3 C2 . . -C7P C1 C2 H2 . -C7P H2 C1 . END -C7P N1 C1 . ADD +C7P PT1 CL1 N1 . +C7P N2 PT1 HN . +C7P HND N2 . . +C7P HNA N2 . . +C7P HN N2 . . +C7P N3 PT1 HNB . +C7P HNE N3 . . +C7P HNC N3 . . +C7P HNB N3 . . +C7P N1 PT1 C5 . +C7P C5 N1 C4 . +C7P H6 C5 . . +C7P C4 C5 C3 . +C7P H5 C4 . . +C7P C3 C4 C2 . +C7P H4 C3 . . +C7P C2 C3 C1 . +C7P H3 C2 . . +C7P C1 C2 H2 . +C7P H2 C1 . END +C7P N1 C1 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +C7P N1 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +C7P C1 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +C7P C2 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +C7P C3 C[6a](C[6a]C[6a]H)2(H){1|N<2>,2|H<1>} +C7P C4 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +C7P C5 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +C7P N2 N(H)3 +C7P N3 N(H)3 +C7P CL1 Cl +C7P H2 H(C[6a]C[6a]N[6a]) +C7P H3 H(C[6a]C[6a]2) +C7P H4 H(C[6a]C[6a]2) +C7P H5 H(C[6a]C[6a]2) +C7P H6 H(C[6a]C[6a]N[6a]) +C7P HN H(NHH) +C7P HNA H(NHH) +C7P HND H(NHH) +C7P HNB H(NHH) +C7P HNC H(NHH) +C7P HNE H(NHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -C7P N1 C1 double 1.337 0.020 1.337 0.020 -C7P C5 N1 single 1.337 0.020 1.337 0.020 -C7P C1 C2 single 1.390 0.020 1.390 0.020 -C7P H2 C1 single 1.082 0.013 0.975 0.010 -C7P C2 C3 double 1.390 0.020 1.390 0.020 -C7P H3 C2 single 1.082 0.013 0.975 0.010 -C7P C3 C4 single 1.390 0.020 1.390 0.020 -C7P H4 C3 single 1.082 0.013 0.975 0.010 -C7P C4 C5 double 1.390 0.020 1.390 0.020 -C7P H5 C4 single 1.082 0.013 0.975 0.010 -C7P H6 C5 single 1.082 0.013 0.975 0.010 -C7P N1 PT1 single 2.025 0.020 2.025 0.020 -C7P PT1 CL1 single 2.425 0.020 2.425 0.020 -C7P N3 PT1 single 2.035 0.020 2.035 0.020 -C7P N2 PT1 single 2.035 0.020 2.035 0.020 -C7P HN N2 single 1.036 0.016 0.914 0.007 -C7P HNA N2 single 1.036 0.016 0.914 0.007 -C7P HNB N3 single 1.036 0.016 0.914 0.007 -C7P HNC N3 single 1.036 0.016 0.914 0.007 -C7P HND N2 single 1.036 0.016 0.914 0.007 -C7P HNE N3 single 1.036 0.016 0.914 0.007 +C7P N1 PT1 SINGLE n 2.01 0.03 2.01 0.03 +C7P PT1 CL1 SINGLE n 2.3 0.02 2.3 0.02 +C7P PT1 N3 SINGLE n 2.01 0.03 2.01 0.03 +C7P PT1 N2 SINGLE n 1.94 0.02 1.94 0.02 +C7P N1 C1 DOUBLE y 1.336 0.0200 1.336 0.0200 +C7P N1 C5 SINGLE y 1.336 0.0200 1.336 0.0200 +C7P C1 C2 SINGLE y 1.367 0.0200 1.367 0.0200 +C7P C2 C3 DOUBLE y 1.364 0.0200 1.364 0.0200 +C7P C3 C4 SINGLE y 1.364 0.0200 1.364 0.0200 +C7P C4 C5 DOUBLE y 1.367 0.0200 1.367 0.0200 +C7P C1 H2 SINGLE n 1.085 0.0150 0.942 0.0182 +C7P C2 H3 SINGLE n 1.085 0.0150 0.943 0.0187 +C7P C3 H4 SINGLE n 1.085 0.0150 0.942 0.0167 +C7P C4 H5 SINGLE n 1.085 0.0150 0.943 0.0187 +C7P C5 H6 SINGLE n 1.085 0.0150 0.942 0.0182 +C7P N2 HN SINGLE n 1.018 0.0520 0.898 0.0200 +C7P N2 HNA SINGLE n 1.018 0.0520 0.898 0.0200 +C7P N2 HND SINGLE n 1.018 0.0520 0.898 0.0200 +C7P N3 HNB SINGLE n 1.018 0.0520 0.898 0.0200 +C7P N3 HNC SINGLE n 1.018 0.0520 0.898 0.0200 +C7P N3 HNE SINGLE n 1.018 0.0520 0.898 0.0200 loop_ _chem_comp_angle.comp_id @@ -108,42 +135,42 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -C7P CL1 PT1 N2 180.000 3.000 -C7P CL1 PT1 N3 90.000 3.000 -C7P CL1 PT1 N1 90.000 3.000 -C7P N2 PT1 N3 90.000 3.000 -C7P N2 PT1 N1 90.000 3.000 -C7P N3 PT1 N1 180.000 3.000 -C7P PT1 N2 HND 109.500 3.000 -C7P PT1 N2 HNA 109.500 3.000 -C7P PT1 N2 HN 109.500 3.000 -C7P HND N2 HNA 109.470 3.000 -C7P HND N2 HN 109.470 3.000 -C7P HNA N2 HN 109.470 3.000 -C7P PT1 N3 HNE 109.500 3.000 -C7P PT1 N3 HNC 109.500 3.000 -C7P PT1 N3 HNB 109.500 3.000 -C7P HNE N3 HNC 109.470 3.000 -C7P HNE N3 HNB 109.470 3.000 -C7P HNC N3 HNB 109.470 3.000 -C7P PT1 N1 C5 120.000 3.000 -C7P PT1 N1 C1 120.000 3.000 -C7P C5 N1 C1 120.000 3.000 -C7P N1 C5 H6 120.000 3.000 -C7P N1 C5 C4 120.000 3.000 -C7P H6 C5 C4 120.000 3.000 -C7P C5 C4 H5 120.000 3.000 -C7P C5 C4 C3 120.000 3.000 -C7P H5 C4 C3 120.000 3.000 -C7P C4 C3 H4 120.000 3.000 -C7P C4 C3 C2 120.000 3.000 -C7P H4 C3 C2 120.000 3.000 -C7P C3 C2 H3 120.000 3.000 -C7P C3 C2 C1 120.000 3.000 -C7P H3 C2 C1 120.000 3.000 -C7P C2 C1 H2 120.000 3.000 -C7P C2 C1 N1 120.000 3.000 -C7P H2 C1 N1 120.000 3.000 +C7P PT1 N1 C1 121.5285 5.0 +C7P PT1 N1 C5 121.5285 5.0 +C7P PT1 N3 HNB 109.47 5.0 +C7P PT1 N3 HNC 109.47 5.0 +C7P PT1 N3 HNE 109.47 5.0 +C7P PT1 N2 HN 109.47 5.0 +C7P PT1 N2 HNA 109.47 5.0 +C7P PT1 N2 HND 109.47 5.0 +C7P C1 N1 C5 116.943 2.24 +C7P N1 C1 C2 123.214 2.84 +C7P N1 C1 H2 118.179 1.50 +C7P C2 C1 H2 118.607 1.50 +C7P C1 C2 C3 118.687 1.50 +C7P C1 C2 H3 120.589 1.50 +C7P C3 C2 H3 120.724 1.50 +C7P C2 C3 C4 119.256 3.00 +C7P C2 C3 H4 120.372 1.50 +C7P C4 C3 H4 120.372 1.50 +C7P C3 C4 C5 118.687 1.50 +C7P C3 C4 H5 120.724 1.50 +C7P C5 C4 H5 120.589 1.50 +C7P N1 C5 C4 123.214 2.84 +C7P N1 C5 H6 118.179 1.50 +C7P C4 C5 H6 118.607 1.50 +C7P HN N2 HNA 107.512 3.00 +C7P HN N2 HND 107.512 3.00 +C7P HNA N2 HND 107.512 3.00 +C7P HNB N3 HNC 107.512 3.00 +C7P HNB N3 HNE 107.512 3.00 +C7P HNC N3 HNE 107.512 3.00 +C7P N1 PT1 CL1 95.46 4.22 +C7P N1 PT1 N3 168.63 7.91 +C7P N1 PT1 N2 84.55 4.67 +C7P CL1 PT1 N3 95.46 4.22 +C7P CL1 PT1 N2 177.99 1.72 +C7P N3 PT1 N2 84.55 4.67 loop_ _chem_comp_tor.comp_id @@ -155,40 +182,53 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -C7P var_1 HND N2 PT1 N3 0.000 20.000 1 -C7P var_2 HNE N3 PT1 CL1 0.000 20.000 1 -C7P var_3 C5 N1 PT1 CL1 0.000 20.000 1 -C7P CONST_1 PT1 N1 C1 C2 180.000 0.000 0 -C7P CONST_2 PT1 N1 C5 C4 180.000 0.000 0 -C7P CONST_3 N1 C5 C4 C3 0.000 0.000 0 -C7P CONST_4 C5 C4 C3 C2 0.000 0.000 0 -C7P CONST_5 C4 C3 C2 C1 0.000 0.000 0 -C7P CONST_6 C3 C2 C1 N1 0.000 0.000 0 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -C7P chir_01 PT1 CL1 N2 N3 cross2 +C7P const_0 C2 C1 N1 C5 0.000 0.0 1 +C7P const_1 C4 C5 N1 C1 0.000 0.0 1 +C7P const_2 N1 C1 C2 C3 0.000 0.0 1 +C7P const_3 C1 C2 C3 C4 0.000 0.0 1 +C7P const_4 C2 C3 C4 C5 0.000 0.0 1 +C7P const_5 C3 C4 C5 N1 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -C7P plan-1 N1 0.020 -C7P plan-1 C1 0.020 -C7P plan-1 C5 0.020 -C7P plan-1 PT1 0.020 -C7P plan-1 C2 0.020 -C7P plan-1 C3 0.020 -C7P plan-1 C4 0.020 -C7P plan-1 H2 0.020 -C7P plan-1 H3 0.020 -C7P plan-1 H4 0.020 -C7P plan-1 H5 0.020 -C7P plan-1 H6 0.020 +C7P plan-2 PT1 0.060 +C7P plan-2 N1 0.060 +C7P plan-2 C1 0.060 +C7P plan-2 C5 0.060 +C7P plan-1 C1 0.020 +C7P plan-1 C2 0.020 +C7P plan-1 C3 0.020 +C7P plan-1 C4 0.020 +C7P plan-1 C5 0.020 +C7P plan-1 H2 0.020 +C7P plan-1 H3 0.020 +C7P plan-1 H4 0.020 +C7P plan-1 H5 0.020 +C7P plan-1 H6 0.020 +C7P plan-1 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +C7P ring-1 N1 YES +C7P ring-1 C1 YES +C7P ring-1 C2 YES +C7P ring-1 C3 YES +C7P ring-1 C4 YES +C7P ring-1 C5 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +C7P acedrg 311 'dictionary generator' +C7P 'acedrg_database' 12 'data source' +C7P rdkit 2019.09.1 'Chemoinformatics tool' +C7P servalcat 0.4.93 'optimization tool' +C7P metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CBY.cif b/c/CBY.cif index 65b59eca2..39eb09afc 100644 --- a/c/CBY.cif +++ b/c/CBY.cif @@ -7,158 +7,159 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CBY CBY 'COB(II)INAMIDE ' NON-POLYMER 140 68 . +CBY CBY COB(II)INAMIDE NON-POLYMER 139 67 . data_comp_CBY loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CBY O28 O O 0.000 0.000 0.000 0.000 -CBY C27 C C 0.000 -0.594 -0.960 -0.463 -CBY N29 N NH2 0.000 0.049 -1.963 -1.042 -CBY HN2A H H 0.000 1.055 -1.943 -1.107 -CBY HN29 H H 0.000 -0.470 -2.743 -1.415 -CBY C26 C CH2 0.000 -2.112 -1.080 -0.422 -CBY H26 H H 0.000 -2.427 -1.519 -1.371 -CBY H26A H H 0.000 -2.514 -0.068 -0.339 -CBY C2 C CT 0.000 -2.636 -1.939 0.743 -CBY C25 C CH3 0.000 -2.207 -3.406 0.574 -CBY H25B H H 0.000 -1.361 -3.601 1.181 -CBY H25A H H 0.000 -3.002 -4.045 0.864 -CBY H25 H H 0.000 -1.961 -3.590 -0.441 -CBY C3 C CH1 0.000 -2.098 -1.296 2.051 -CBY H3 H H 0.000 -1.208 -0.690 1.832 -CBY C30 C CH2 0.000 -1.774 -2.324 3.154 -CBY H30 H H 0.000 -2.258 -3.265 2.886 -CBY H30A H H 0.000 -2.195 -1.953 4.091 -CBY C31 C CH2 0.000 -0.271 -2.551 3.323 -CBY H31 H H 0.000 0.152 -1.713 3.881 -CBY H31A H H 0.000 0.192 -2.599 2.335 -CBY C32 C C 0.000 -0.007 -3.841 4.069 -CBY O34 O O 0.000 -0.778 -4.778 3.999 -CBY N33 N NH2 0.000 1.106 -3.885 4.797 -CBY HN3A H H 0.000 1.720 -3.085 4.829 -CBY HN33 H H 0.000 1.335 -4.720 5.318 -CBY C1 C CT 0.000 -4.171 -1.876 0.926 -CBY C20 C CH3 0.000 -4.790 -3.112 1.593 -CBY H20B H H 0.000 -4.210 -3.390 2.436 -CBY H20A H H 0.000 -5.778 -2.890 1.906 -CBY H20 H H 0.000 -4.813 -3.915 0.902 -CBY C19 C CH1 0.000 -5.164 -1.689 -0.208 -CBY H19 H H 0.000 -4.562 -0.950 -0.756 -CBY C18 C CH1 0.000 -5.497 -2.522 -1.407 -CBY H18 H H 0.000 -5.810 -3.494 -1.000 -CBY C60 C CH2 0.000 -4.399 -2.853 -2.422 -CBY H60 H H 0.000 -3.429 -2.930 -1.927 -CBY H60A H H 0.000 -4.351 -2.086 -3.198 -CBY C61 C C 0.000 -4.757 -4.189 -3.051 -CBY O63 O O 0.000 -4.770 -5.209 -2.373 -CBY N62 N NH2 0.000 -5.072 -4.176 -4.352 -CBY HN6A H H 0.000 -5.065 -3.306 -4.867 -CBY HN62 H H 0.000 -5.319 -5.037 -4.823 -CBY N21 N NT 0.000 -4.444 -0.819 1.949 -CBY C4 C C 0.000 -3.225 -0.407 2.499 -CBY C5 C C 0.000 -3.141 0.696 3.473 -CBY C35 C CH3 0.000 -1.805 0.953 4.106 -CBY H35B H H 0.000 -1.836 1.867 4.640 -CBY H35A H H 0.000 -1.572 0.163 4.773 -CBY H35 H H 0.000 -1.062 1.009 3.354 -CBY C6 C C 0.000 -4.225 1.465 3.764 -CBY C7 C CT 0.000 -4.277 2.611 4.762 -CBY C36 C CH3 0.000 -3.530 2.257 6.048 -CBY H36B H H 0.000 -3.683 3.020 6.767 -CBY H36A H H 0.000 -3.895 1.337 6.428 -CBY H36 H H 0.000 -2.495 2.167 5.843 -CBY C37 C CH2 0.000 -3.700 3.821 4.036 -CBY H37 H H 0.000 -4.313 3.989 3.148 -CBY H37A H H 0.000 -2.683 3.563 3.731 -CBY C38 C C 0.000 -3.672 5.082 4.879 -CBY O39 O O 0.000 -4.663 5.740 4.981 -CBY N40 N NH2 0.000 -2.538 5.434 5.467 -CBY HN4B H H 0.000 -1.713 4.865 5.349 -CBY HN40 H H 0.000 -2.502 6.269 6.032 -CBY C8 C CH1 0.000 -5.787 2.837 4.990 -CBY H8 H H 0.000 -6.011 3.910 5.079 -CBY C41 C CH2 0.000 -6.403 2.052 6.161 -CBY H41 H H 0.000 -5.982 2.450 7.087 -CBY H41A H H 0.000 -6.111 1.006 6.050 -CBY C42 C CH2 0.000 -7.927 2.155 6.208 -CBY H42 H H 0.000 -8.306 1.622 5.334 -CBY H42A H H 0.000 -8.174 3.215 6.122 -CBY C43 C C 0.000 -8.557 1.589 7.459 -CBY O44 O O 0.000 -8.254 0.510 7.928 -CBY N45 N NH2 0.000 -9.489 2.352 8.002 -CBY HN4A H H 0.000 -9.725 3.234 7.576 -CBY HN45 H H 0.000 -9.960 2.047 8.839 -CBY CO CO CO 2.000 -5.848 0.439 1.568 -CBY N24 N NT -1.000 -6.199 -0.798 0.127 -CBY N22 N NT 0.000 -5.534 1.241 3.256 -CBY C9 C C 0.000 -6.333 2.287 3.715 -CBY C10 C C1 0.000 -7.604 2.734 3.140 -CBY H311 H H 0.000 -8.175 3.462 3.691 -CBY C11 C C 0.000 -8.099 2.304 1.989 -CBY C12 C CT 0.000 -9.420 2.790 1.429 -CBY C46 C CH3 0.000 -10.386 3.204 2.544 -CBY H46B H H 0.000 -10.829 4.136 2.302 -CBY H46A H H 0.000 -11.144 2.471 2.647 -CBY H46 H H 0.000 -9.857 3.293 3.458 -CBY C47 C CH3 0.000 -9.103 3.993 0.558 -CBY H47B H H 0.000 -8.134 3.884 0.146 -CBY H47A H H 0.000 -9.815 4.058 -0.224 -CBY H47 H H 0.000 -9.142 4.873 1.145 -CBY C13 C CH1 0.000 -9.821 1.593 0.522 -CBY H13 H H 0.000 -10.209 1.981 -0.430 -CBY C48 C CH2 0.000 -10.852 0.613 1.120 -CBY H48 H H 0.000 -10.639 0.564 2.190 -CBY H48A H H 0.000 -10.648 -0.358 0.664 -CBY C49 C CH2 0.000 -12.333 0.983 0.905 -CBY H49 H H 0.000 -12.607 1.732 1.650 -CBY H49A H H 0.000 -12.932 0.083 1.057 -CBY C50 C C 0.000 -12.590 1.533 -0.485 -CBY O51 O O 0.000 -12.905 2.683 -0.686 -CBY N52 N NH2 0.000 -12.460 0.695 -1.498 -CBY HN5B H H 0.000 -12.201 -0.264 -1.325 -CBY HN52 H H 0.000 -12.622 1.018 -2.439 -CBY N23 N NT 0.000 -7.421 1.449 1.080 -CBY C14 C C 0.000 -8.483 0.913 0.270 -CBY C15 C C 0.000 -8.266 -0.064 -0.812 -CBY C53 C CH3 0.000 -9.297 -0.154 -1.913 -CBY H53B H H 0.000 -9.206 0.684 -2.555 -CBY H53A H H 0.000 -9.144 -1.042 -2.471 -CBY H53 H H 0.000 -10.268 -0.169 -1.490 -CBY C16 C C 0.000 -7.141 -0.793 -0.894 -CBY C17 C CT 0.000 -6.802 -1.871 -1.944 -CBY C54 C CH3 0.000 -6.534 -1.197 -3.293 -CBY H54B H H 0.000 -5.594 -1.512 -3.667 -CBY H54A H H 0.000 -7.293 -1.465 -3.981 -CBY H54 H H 0.000 -6.528 -0.145 -3.169 -CBY C55 C CH2 0.000 -7.915 -2.949 -2.042 -CBY H55 H H 0.000 -7.543 -3.704 -2.737 -CBY H55A H H 0.000 -8.781 -2.448 -2.480 -CBY C56 C CH2 0.000 -8.326 -3.626 -0.716 -CBY H56 H H 0.000 -8.789 -2.859 -0.091 -CBY H56A H H 0.000 -7.411 -3.981 -0.237 -CBY C57 C C 0.000 -9.298 -4.797 -0.893 -CBY O58 O O 0.000 -10.506 -4.586 -0.883 -CBY N59 N NH1 0.000 -8.828 -6.036 -1.039 -CBY HN59 H H 0.000 -7.987 -6.273 -0.531 -CBY C71 C CH2 0.000 -9.427 -7.086 -1.874 -CBY H67 H H 0.000 -9.367 -8.066 -1.394 -CBY H68 H H 0.000 -8.956 -7.135 -2.858 -CBY C72 C CH1 0.000 -10.904 -6.679 -2.029 -CBY H69 H H 0.000 -11.240 -5.666 -2.293 -CBY O8 O OH1 0.000 -11.000 -7.241 -0.717 -CBY H73 H H 0.000 -10.977 -8.206 -0.778 -CBY C73 C CH3 0.000 -11.158 -7.927 -2.894 -CBY H72 H H 0.000 -10.435 -8.669 -2.670 -CBY H71 H H 0.000 -12.126 -8.308 -2.693 -CBY H70 H H 0.000 -11.089 -7.669 -3.920 +CBY CO CO CO CO 1.00 40.215 0.851 -4.693 +CBY N59 N59 N NH1 0 36.671 -5.524 -6.846 +CBY C57 C57 C C 0 36.368 -4.306 -6.353 +CBY O58 O58 O O 0 35.286 -4.062 -5.797 +CBY C56 C56 C CH2 0 37.415 -3.214 -6.408 +CBY C55 C55 C CH2 0 37.773 -2.703 -7.819 +CBY C17 C17 C CT 0 38.809 -1.540 -7.954 +CBY C54 C54 C CH3 0 38.727 -0.946 -9.394 +CBY C18 C18 C CH1 0 40.264 -2.074 -7.628 +CBY C19 C19 C CH1 0 40.875 -0.975 -6.711 +CBY C60 C60 C CH2 0 41.153 -2.598 -8.789 +CBY C61 C61 C C 0 40.743 -3.955 -9.351 +CBY N62 N62 N NH2 0 40.263 -4.007 -10.593 +CBY O63 O63 O O 0 40.869 -4.974 -8.663 +CBY C16 C16 C CR5 0 38.564 -0.403 -6.918 +CBY N24 N24 N NRD5 -1 39.679 -0.233 -6.222 +CBY C15 C15 C C 0 37.400 0.414 -6.602 +CBY C53 C53 C CH3 0 36.141 0.359 -7.478 +CBY C14 C14 C CR5 0 37.337 1.268 -5.460 +CBY C13 C13 C CH1 0 36.105 1.994 -4.896 +CBY C48 C48 C CH2 0 35.221 0.958 -4.138 +CBY C49 C49 C CH2 0 33.693 1.146 -4.112 +CBY C50 C50 C C 0 33.007 1.641 -5.375 +CBY N52 N52 N NH2 0 32.804 0.782 -6.368 +CBY O51 O51 O O 0 32.658 2.824 -5.456 +CBY C12 C12 C CT 0 36.723 3.238 -4.192 +CBY C46 C46 C CH3 0 35.939 3.783 -2.972 +CBY C47 C47 C CH3 0 36.951 4.406 -5.180 +CBY C11 C11 C CR5 0 38.076 2.608 -3.834 +CBY N23 N23 N NRD5 1 38.428 1.578 -4.675 +CBY C10 C10 C C1 0 38.896 3.064 -2.814 +CBY C9 C9 C CR5 0 40.158 2.664 -2.455 +CBY C8 C8 C CH1 0 40.803 3.093 -1.147 +CBY C41 C41 C CH2 0 40.268 2.193 0.007 +CBY C42 C42 C CH2 0 39.028 2.733 0.739 +CBY C43 C43 C C 0 38.506 1.902 1.899 +CBY N45 N45 N NH2 0 37.947 2.536 2.924 +CBY O44 O44 O O 0 38.585 0.667 1.867 +CBY C7 C7 C CT 0 42.310 3.057 -1.591 +CBY C36 C36 C CH3 0 43.274 2.641 -0.452 +CBY C37 C37 C CH2 0 42.672 4.500 -2.118 +CBY C38 C38 C C 0 42.872 5.647 -1.137 +CBY N40 N40 N NH2 0 44.102 5.948 -0.721 +CBY O39 O39 O O 0 41.891 6.299 -0.761 +CBY C6 C6 C CR5 0 42.279 2.031 -2.758 +CBY N22 N22 N NRD5 1 40.971 1.897 -3.212 +CBY C5 C5 C C 0 43.326 1.341 -3.443 +CBY C35 C35 C CH3 0 44.782 1.807 -3.346 +CBY C4 C4 C CR5 0 43.057 0.164 -4.175 +CBY C3 C3 C CH1 0 44.059 -0.935 -4.545 +CBY C30 C30 C CH2 0 44.486 -1.786 -3.304 +CBY C31 C31 C CH2 0 45.979 -2.156 -3.223 +CBY C32 C32 C C 0 46.328 -3.502 -2.610 +CBY N33 N33 N NH2 0 47.283 -3.553 -1.686 +CBY O34 O34 O O 0 45.753 -4.526 -2.998 +CBY C2 C2 C CT 0 43.417 -1.573 -5.840 +CBY C25 C25 C CH3 0 43.775 -3.061 -6.061 +CBY C1 C1 C CT 0 41.822 -1.346 -5.540 +CBY C20 C20 C CH3 0 41.095 -2.247 -4.525 +CBY N21 N21 N NRD5 1 41.891 -0.091 -4.745 +CBY C26 C26 C CH2 0 43.994 -0.756 -7.068 +CBY C27 C27 C C 0 45.495 -0.756 -7.350 +CBY O28 O28 O O 0 46.194 0.162 -6.905 +CBY N29 N29 N NH2 0 46.020 -1.696 -8.133 +CBY C71 C71 C CH2 0 35.868 -6.736 -6.718 +CBY C72 C72 C CH1 0 34.560 -6.736 -7.509 +CBY C73 C73 C CH3 0 34.490 -7.856 -8.534 +CBY O8 O8 O OH1 0 33.436 -6.765 -6.636 +CBY HN59 HN59 H H 0 37.429 -5.595 -7.280 +CBY H56 H56 H H 0 38.217 -3.546 -5.980 +CBY H56A H56A H H 0 37.100 -2.469 -5.877 +CBY H55 H55 H H 0 36.938 -2.427 -8.245 +CBY H55A H55A H H 0 38.103 -3.469 -8.331 +CBY H54 H54 H H 0 39.402 -0.247 -9.501 +CBY H54A H54A H H 0 37.858 -0.562 -9.551 +CBY H54B H54B H H 0 38.874 -1.644 -10.057 +CBY H18 H18 H H 0 40.156 -2.857 -7.028 +CBY H19 H19 H H 0 41.374 -0.367 -7.302 +CBY H60 H60 H H 0 42.061 -2.682 -8.470 +CBY H60A H60A H H 0 41.177 -1.944 -9.509 +CBY HN62 HN62 H H 0 40.002 -4.784 -10.934 +CBY HN6A HN6A H H 0 40.212 -3.275 -11.096 +CBY H53 H53 H H 0 36.277 -0.199 -8.252 +CBY H53A H53A H H 0 35.916 1.255 -7.776 +CBY H53B H53B H H 0 35.403 -0.004 -6.965 +CBY H13 H13 H H 0 35.588 2.316 -5.679 +CBY H48 H48 H H 0 35.532 0.915 -3.205 +CBY H48A H48A H H 0 35.394 0.069 -4.525 +CBY H49 H49 H H 0 33.482 1.765 -3.399 +CBY H49A H49A H H 0 33.295 0.296 -3.876 +CBY HN52 HN52 H H 0 32.405 1.063 -7.110 +CBY HN5B HN5B H H 0 33.059 -0.068 -6.310 +CBY H46 H46 H H 0 36.357 4.604 -2.642 +CBY H46A H46A H H 0 35.943 3.120 -2.256 +CBY H46B H46B H H 0 35.015 3.971 -3.230 +CBY H47 H47 H H 0 36.091 4.730 -5.516 +CBY H47A H47A H H 0 37.496 4.101 -5.933 +CBY H47B H47B H H 0 37.418 5.136 -4.727 +CBY H311 H311 H H 0 38.566 3.782 -2.301 +CBY H8 H8 H H 0 40.522 4.029 -0.967 +CBY H41 H41 H H 0 40.971 2.065 0.677 +CBY H41A H41A H H 0 40.049 1.304 -0.359 +CBY H42 H42 H H 0 38.312 2.830 0.095 +CBY H42A H42A H H 0 39.237 3.619 1.072 +CBY HN45 HN45 H H 0 37.642 2.062 3.610 +CBY HN4A HN4A H H 0 37.861 3.421 2.944 +CBY H36 H36 H H 0 44.195 2.824 -0.709 +CBY H36A H36A H H 0 43.179 1.686 -0.275 +CBY H36B H36B H H 0 43.070 3.145 0.361 +CBY H37 H37 H H 0 41.984 4.775 -2.745 +CBY H37A H37A H H 0 43.486 4.427 -2.635 +CBY HN40 HN40 H H 0 44.225 6.619 -0.154 +CBY HN4B HN4B H H 0 44.804 5.479 -1.002 +CBY H35 H35 H H 0 44.829 2.711 -3.007 +CBY H35A H35A H H 0 45.191 1.785 -4.225 +CBY H35B H35B H H 0 45.270 1.218 -2.748 +CBY H3 H3 H H 0 44.855 -0.446 -4.833 +CBY H30 H30 H H 0 43.953 -2.611 -3.278 +CBY H30A H30A H H 0 44.260 -1.278 -2.490 +CBY H31 H31 H H 0 46.427 -1.463 -2.716 +CBY H31A H31A H H 0 46.351 -2.137 -4.118 +CBY HN33 HN33 H H 0 47.487 -4.336 -1.321 +CBY HN3A HN3A H H 0 47.731 -2.831 -1.422 +CBY H25 H25 H H 0 43.433 -3.363 -6.919 +CBY H25A H25A H H 0 43.388 -3.611 -5.359 +CBY H25B H25B H H 0 44.743 -3.174 -6.049 +CBY H20 H20 H H 0 41.629 -2.350 -3.721 +CBY H20A H20A H H 0 40.950 -3.132 -4.906 +CBY H20B H20B H H 0 40.234 -1.859 -4.274 +CBY H26 H26 H H 0 43.716 0.189 -6.965 +CBY H26A H26A H H 0 43.557 -1.085 -7.891 +CBY HN29 HN29 H H 0 46.894 -1.707 -8.287 +CBY HN2A HN2A H H 0 45.502 -2.308 -8.517 +CBY H67 H67 H H 0 35.662 -6.863 -5.762 +CBY H68 H68 H H 0 36.427 -7.499 -6.998 +CBY H69 H69 H H 0 34.520 -5.877 -8.004 +CBY H70 H70 H H 0 33.635 -7.819 -8.995 +CBY H71 H71 H H 0 34.576 -8.716 -8.089 +CBY H72 H72 H H 0 35.207 -7.754 -9.183 +CBY H73 H73 H H 0 32.709 -6.569 -7.065 loop_ _chem_comp_tree.comp_id @@ -166,311 +167,456 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -CBY O28 n/a C27 START -CBY C27 O28 C26 . -CBY N29 C27 HN29 . -CBY HN2A N29 . . -CBY HN29 N29 . . -CBY C26 C27 C2 . -CBY H26 C26 . . -CBY H26A C26 . . -CBY C2 C26 C1 . -CBY C25 C2 H25 . -CBY H25B C25 . . -CBY H25A C25 . . -CBY H25 C25 . . -CBY C3 C2 C30 . -CBY H3 C3 . . -CBY C30 C3 C31 . -CBY H30 C30 . . -CBY H30A C30 . . -CBY C31 C30 C32 . -CBY H31 C31 . . -CBY H31A C31 . . -CBY C32 C31 N33 . -CBY O34 C32 . . -CBY N33 C32 HN33 . -CBY HN3A N33 . . -CBY HN33 N33 . . -CBY C1 C2 N21 . -CBY C20 C1 H20 . -CBY H20B C20 . . -CBY H20A C20 . . -CBY H20 C20 . . -CBY C19 C1 C18 . -CBY H19 C19 . . -CBY C18 C19 C60 . -CBY H18 C18 . . -CBY C60 C18 C61 . -CBY H60 C60 . . -CBY H60A C60 . . -CBY C61 C60 N62 . -CBY O63 C61 . . -CBY N62 C61 HN62 . -CBY HN6A N62 . . -CBY HN62 N62 . . -CBY N21 C1 CO . -CBY C4 N21 C5 . -CBY C5 C4 C6 . -CBY C35 C5 H35 . -CBY H35B C35 . . -CBY H35A C35 . . -CBY H35 C35 . . -CBY C6 C5 C7 . -CBY C7 C6 C8 . -CBY C36 C7 H36 . -CBY H36B C36 . . -CBY H36A C36 . . -CBY H36 C36 . . -CBY C37 C7 C38 . -CBY H37 C37 . . -CBY H37A C37 . . -CBY C38 C37 N40 . -CBY O39 C38 . . -CBY N40 C38 HN40 . -CBY HN4B N40 . . -CBY HN40 N40 . . -CBY C8 C7 C41 . -CBY H8 C8 . . -CBY C41 C8 C42 . -CBY H41 C41 . . -CBY H41A C41 . . -CBY C42 C41 C43 . -CBY H42 C42 . . -CBY H42A C42 . . -CBY C43 C42 N45 . -CBY O44 C43 . . -CBY N45 C43 HN45 . -CBY HN4A N45 . . -CBY HN45 N45 . . -CBY CO N21 N23 . -CBY N24 CO . . -CBY N22 CO C9 . -CBY C9 N22 C10 . -CBY C10 C9 C11 . -CBY H311 C10 . . -CBY C11 C10 C12 . -CBY C12 C11 C13 . -CBY C46 C12 H46 . -CBY H46B C46 . . -CBY H46A C46 . . -CBY H46 C46 . . -CBY C47 C12 H47 . -CBY H47B C47 . . -CBY H47A C47 . . -CBY H47 C47 . . -CBY C13 C12 C48 . -CBY H13 C13 . . -CBY C48 C13 C49 . -CBY H48 C48 . . -CBY H48A C48 . . -CBY C49 C48 C50 . -CBY H49 C49 . . -CBY H49A C49 . . -CBY C50 C49 N52 . -CBY O51 C50 . . -CBY N52 C50 HN52 . -CBY HN5B N52 . . -CBY HN52 N52 . . -CBY N23 CO C14 . -CBY C14 N23 C15 . -CBY C15 C14 C16 . -CBY C53 C15 H53 . -CBY H53B C53 . . -CBY H53A C53 . . -CBY H53 C53 . . -CBY C16 C15 C17 . -CBY C17 C16 C55 . -CBY C54 C17 H54 . -CBY H54B C54 . . -CBY H54A C54 . . -CBY H54 C54 . . -CBY C55 C17 C56 . -CBY H55 C55 . . -CBY H55A C55 . . -CBY C56 C55 C57 . -CBY H56 C56 . . -CBY H56A C56 . . -CBY C57 C56 N59 . -CBY O58 C57 . . -CBY N59 C57 C71 . -CBY HN59 N59 . . -CBY C71 N59 C72 . -CBY H67 C71 . . -CBY H68 C71 . . -CBY C72 C71 C73 . -CBY H69 C72 . . -CBY O8 C72 H73 . -CBY H73 O8 . . -CBY C73 C72 H70 . -CBY H72 C73 . . -CBY H71 C73 . . -CBY H70 C73 . END -CBY C17 C18 . ADD -CBY C19 N24 . ADD -CBY C16 N24 . ADD -CBY C14 C13 . ADD -CBY C11 N23 . ADD -CBY C9 C8 . ADD -CBY C6 N22 . ADD -CBY C4 C3 . ADD +CBY O28 n/a C27 START +CBY C27 O28 C26 . +CBY N29 C27 HN29 . +CBY HN2A N29 . . +CBY HN29 N29 . . +CBY C26 C27 C2 . +CBY H26 C26 . . +CBY H26A C26 . . +CBY C2 C26 C1 . +CBY C25 C2 H25 . +CBY H25B C25 . . +CBY H25A C25 . . +CBY H25 C25 . . +CBY C3 C2 C30 . +CBY H3 C3 . . +CBY C30 C3 C31 . +CBY H30 C30 . . +CBY H30A C30 . . +CBY C31 C30 C32 . +CBY H31 C31 . . +CBY H31A C31 . . +CBY C32 C31 N33 . +CBY O34 C32 . . +CBY N33 C32 HN33 . +CBY HN3A N33 . . +CBY HN33 N33 . . +CBY C1 C2 N21 . +CBY C20 C1 H20 . +CBY H20B C20 . . +CBY H20A C20 . . +CBY H20 C20 . . +CBY C19 C1 C18 . +CBY H19 C19 . . +CBY C18 C19 C60 . +CBY H18 C18 . . +CBY C60 C18 C61 . +CBY H60 C60 . . +CBY H60A C60 . . +CBY C61 C60 N62 . +CBY O63 C61 . . +CBY N62 C61 HN62 . +CBY HN6A N62 . . +CBY HN62 N62 . . +CBY N21 C1 CO . +CBY C4 N21 C5 . +CBY C5 C4 C6 . +CBY C35 C5 H35 . +CBY H35B C35 . . +CBY H35A C35 . . +CBY H35 C35 . . +CBY C6 C5 C7 . +CBY C7 C6 C8 . +CBY C36 C7 H36 . +CBY H36B C36 . . +CBY H36A C36 . . +CBY H36 C36 . . +CBY C37 C7 C38 . +CBY H37 C37 . . +CBY H37A C37 . . +CBY C38 C37 N40 . +CBY O39 C38 . . +CBY N40 C38 HN40 . +CBY HN4B N40 . . +CBY HN40 N40 . . +CBY C8 C7 C41 . +CBY H8 C8 . . +CBY C41 C8 C42 . +CBY H41 C41 . . +CBY H41A C41 . . +CBY C42 C41 C43 . +CBY H42 C42 . . +CBY H42A C42 . . +CBY C43 C42 N45 . +CBY O44 C43 . . +CBY N45 C43 HN45 . +CBY HN4A N45 . . +CBY HN45 N45 . . +CBY CO N21 N23 . +CBY N24 CO . . +CBY N22 CO C9 . +CBY C9 N22 C10 . +CBY C10 C9 C11 . +CBY H311 C10 . . +CBY C11 C10 C12 . +CBY C12 C11 C13 . +CBY C46 C12 H46 . +CBY H46B C46 . . +CBY H46A C46 . . +CBY H46 C46 . . +CBY C47 C12 H47 . +CBY H47B C47 . . +CBY H47A C47 . . +CBY H47 C47 . . +CBY C13 C12 C48 . +CBY H13 C13 . . +CBY C48 C13 C49 . +CBY H48 C48 . . +CBY H48A C48 . . +CBY C49 C48 C50 . +CBY H49 C49 . . +CBY H49A C49 . . +CBY C50 C49 N52 . +CBY O51 C50 . . +CBY N52 C50 HN52 . +CBY HN5B N52 . . +CBY HN52 N52 . . +CBY N23 CO C14 . +CBY C14 N23 C15 . +CBY C15 C14 C16 . +CBY C53 C15 H53 . +CBY H53B C53 . . +CBY H53A C53 . . +CBY H53 C53 . . +CBY C16 C15 C17 . +CBY C17 C16 C55 . +CBY C54 C17 H54 . +CBY H54B C54 . . +CBY H54A C54 . . +CBY H54 C54 . . +CBY C55 C17 C56 . +CBY H55 C55 . . +CBY H55A C55 . . +CBY C56 C55 C57 . +CBY H56 C56 . . +CBY H56A C56 . . +CBY C57 C56 N59 . +CBY O58 C57 . . +CBY N59 C57 C71 . +CBY HN59 N59 . . +CBY C71 N59 C72 . +CBY H67 C71 . . +CBY H68 C71 . . +CBY C72 C71 C73 . +CBY H69 C72 . . +CBY O8 C72 H73 . +CBY H73 O8 . . +CBY C73 C72 H70 . +CBY H72 C73 . . +CBY H71 C73 . . +CBY H70 C73 . END +CBY C17 C18 . ADD +CBY C19 N24 . ADD +CBY C16 N24 . ADD +CBY C14 C13 . ADD +CBY C11 N23 . ADD +CBY C9 C8 . ADD +CBY C6 N22 . ADD +CBY C4 C3 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CBY N59 N(CCHH)(CCO)(H) +CBY C57 C(CCHH)(NCH)(O) +CBY O58 O(CCN) +CBY C56 C(CC[5]HH)(CNO)(H)2 +CBY C55 C(C[5]C[5]2C)(CCHH)(H)2 +CBY C17 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<4>,1|H<1>} +CBY C54 C(C[5]C[5]2C)(H)3 +CBY C18 C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H){1|C<3>,1|N<2>,2|C<4>} +CBY C19 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(N[5]C[5])(H){2|C<3>,5|C<4>} +CBY C60 C(C[5]C[5]2H)(CNO)(H)2 +CBY C61 C(CC[5]HH)(NHH)(O) +CBY N62 N(CCO)(H)2 +CBY O63 O(CCN) +CBY C16 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){2|C<4>,2|H<1>} +CBY N24 N[5](C[5]C[5]2H)(C[5]C[5]C){1|H<1>,1|N<2>,5|C<4>} +CBY C15 C(C[5]C[5]N[5])2(CH3) +CBY C53 C(CC[5]2)(H)3 +CBY C14 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){1|C<3>,2|C<4>} +CBY C13 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +CBY C48 C(C[5]C[5]2H)(CCHH)(H)2 +CBY C49 C(CC[5]HH)(CNO)(H)2 +CBY C50 C(CCHH)(NHH)(O) +CBY N52 N(CCO)(H)2 +CBY O51 O(CCN) +CBY C12 C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)2{1|C<3>} +CBY C46 C(C[5]C[5]2C)(H)3 +CBY C47 C(C[5]C[5]2C)(H)3 +CBY C11 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>,1|H<1>} +CBY N23 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +CBY C10 C(C[5]C[5]N[5])2(H) +CBY C9 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]H){1|C<3>,2|C<4>} +CBY C8 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +CBY C41 C(C[5]C[5]2H)(CCHH)(H)2 +CBY C42 C(CC[5]HH)(CNO)(H)2 +CBY C43 C(CCHH)(NHH)(O) +CBY N45 N(CCO)(H)2 +CBY O44 O(CCN) +CBY C7 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +CBY C36 C(C[5]C[5]2C)(H)3 +CBY C37 C(C[5]C[5]2C)(CNO)(H)2 +CBY C38 C(CC[5]HH)(NHH)(O) +CBY N40 N(CCO)(H)2 +CBY O39 O(CCN) +CBY C6 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){1|C<3>,1|C<4>,1|H<1>} +CBY N22 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +CBY C5 C(C[5]C[5]N[5])2(CH3) +CBY C35 C(CC[5]2)(H)3 +CBY C4 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){4|C<4>} +CBY C3 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){2|C<4>} +CBY C30 C(C[5]C[5]2H)(CCHH)(H)2 +CBY C31 C(CC[5]HH)(CNO)(H)2 +CBY C32 C(CCHH)(NHH)(O) +CBY N33 N(CCO)(H)2 +CBY O34 O(CCN) +CBY C2 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +CBY C25 C(C[5]C[5]2C)(H)3 +CBY C1 C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5])(CH3){2|C<3>,2|H<1>,3|C<4>} +CBY C20 C(C[5]C[5]2N[5])(H)3 +CBY N21 N[5](C[5]C[5]2C)(C[5]C[5]C){1|N<2>,2|H<1>,4|C<4>} +CBY C26 C(C[5]C[5]2C)(CNO)(H)2 +CBY C27 C(CC[5]HH)(NHH)(O) +CBY O28 O(CCN) +CBY N29 N(CCO)(H)2 +CBY C71 C(CCHO)(NCH)(H)2 +CBY C72 C(CHHN)(CH3)(OH)(H) +CBY C73 C(CCHO)(H)3 +CBY O8 O(CCCH)(H) +CBY HN59 H(NCC) +CBY H56 H(CCCH) +CBY H56A H(CCCH) +CBY H55 H(CC[5]CH) +CBY H55A H(CC[5]CH) +CBY H54 H(CC[5]HH) +CBY H54A H(CC[5]HH) +CBY H54B H(CC[5]HH) +CBY H18 H(C[5]C[5]2C) +CBY H19 H(C[5]C[5]2N[5]) +CBY H60 H(CC[5]CH) +CBY H60A H(CC[5]CH) +CBY HN62 H(NCH) +CBY HN6A H(NCH) +CBY H53 H(CCHH) +CBY H53A H(CCHH) +CBY H53B H(CCHH) +CBY H13 H(C[5]C[5]2C) +CBY H48 H(CC[5]CH) +CBY H48A H(CC[5]CH) +CBY H49 H(CCCH) +CBY H49A H(CCCH) +CBY HN52 H(NCH) +CBY HN5B H(NCH) +CBY H46 H(CC[5]HH) +CBY H46A H(CC[5]HH) +CBY H46B H(CC[5]HH) +CBY H47 H(CC[5]HH) +CBY H47A H(CC[5]HH) +CBY H47B H(CC[5]HH) +CBY H311 H(CC[5]2) +CBY H8 H(C[5]C[5]2C) +CBY H41 H(CC[5]CH) +CBY H41A H(CC[5]CH) +CBY H42 H(CCCH) +CBY H42A H(CCCH) +CBY HN45 H(NCH) +CBY HN4A H(NCH) +CBY H36 H(CC[5]HH) +CBY H36A H(CC[5]HH) +CBY H36B H(CC[5]HH) +CBY H37 H(CC[5]CH) +CBY H37A H(CC[5]CH) +CBY HN40 H(NCH) +CBY HN4B H(NCH) +CBY H35 H(CCHH) +CBY H35A H(CCHH) +CBY H35B H(CCHH) +CBY H3 H(C[5]C[5]2C) +CBY H30 H(CC[5]CH) +CBY H30A H(CC[5]CH) +CBY H31 H(CCCH) +CBY H31A H(CCCH) +CBY HN33 H(NCH) +CBY HN3A H(NCH) +CBY H25 H(CC[5]HH) +CBY H25A H(CC[5]HH) +CBY H25B H(CC[5]HH) +CBY H20 H(CC[5]HH) +CBY H20A H(CC[5]HH) +CBY H20B H(CC[5]HH) +CBY H26 H(CC[5]CH) +CBY H26A H(CC[5]CH) +CBY HN29 H(NCH) +CBY HN2A H(NCH) +CBY H67 H(CCHN) +CBY H68 H(CCHN) +CBY H69 H(CCCO) +CBY H70 H(CCHH) +CBY H71 H(CCHH) +CBY H72 H(CCHH) +CBY H73 H(OC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CBY N59 C57 single 1.330 0.020 1.330 0.020 -CBY C71 N59 single 1.450 0.020 1.450 0.020 -CBY O58 C57 double 1.220 0.020 1.220 0.020 -CBY C57 C56 single 1.510 0.020 1.510 0.020 -CBY C56 C55 single 1.524 0.020 1.524 0.020 -CBY C55 C17 single 1.524 0.020 1.524 0.020 -CBY C54 C17 single 1.524 0.020 1.524 0.020 -CBY C17 C18 single 1.524 0.020 1.524 0.020 -CBY C17 C16 single 1.507 0.020 1.507 0.020 -CBY C18 C19 single 1.524 0.020 1.524 0.020 -CBY C60 C18 single 1.524 0.020 1.524 0.020 -CBY C19 N24 single 1.469 0.020 1.469 0.020 -CBY C19 C1 single 1.524 0.020 1.524 0.020 -CBY C61 C60 single 1.510 0.020 1.510 0.020 -CBY N62 C61 single 1.332 0.020 1.332 0.020 -CBY O63 C61 double 1.220 0.020 1.220 0.020 -CBY C16 N24 single 1.416 0.020 1.416 0.020 -CBY C16 C15 double 1.330 0.020 1.330 0.020 -CBY N24 CO single 1.900 0.020 1.900 0.020 -CBY C53 C15 single 1.500 0.020 1.500 0.020 -CBY C15 C14 single 1.460 0.020 1.460 0.020 -CBY C14 C13 single 1.500 0.020 1.500 0.020 -CBY C14 N23 double 1.416 0.020 1.416 0.020 -CBY C48 C13 single 1.524 0.020 1.524 0.020 -CBY C13 C12 single 1.524 0.020 1.524 0.020 -CBY C49 C48 single 1.524 0.020 1.524 0.020 -CBY C50 C49 single 1.510 0.020 1.510 0.020 -CBY N52 C50 single 1.332 0.020 1.332 0.020 -CBY O51 C50 double 1.220 0.020 1.220 0.020 -CBY C46 C12 single 1.524 0.020 1.524 0.020 -CBY C47 C12 single 1.524 0.020 1.524 0.020 -CBY C12 C11 single 1.507 0.020 1.507 0.020 -CBY C11 N23 single 1.416 0.020 1.416 0.020 -CBY C11 C10 double 1.340 0.020 1.340 0.020 -CBY N23 CO single 1.900 0.020 1.900 0.020 -CBY C10 C9 single 1.475 0.020 1.475 0.020 -CBY C9 C8 single 1.500 0.020 1.500 0.020 -CBY C9 N22 double 1.416 0.020 1.416 0.020 -CBY C41 C8 single 1.524 0.020 1.524 0.020 -CBY C8 C7 single 1.524 0.020 1.524 0.020 -CBY C42 C41 single 1.524 0.020 1.524 0.020 -CBY C43 C42 single 1.510 0.020 1.510 0.020 -CBY N45 C43 single 1.332 0.020 1.332 0.020 -CBY O44 C43 double 1.220 0.020 1.220 0.020 -CBY C36 C7 single 1.524 0.020 1.524 0.020 -CBY C37 C7 single 1.524 0.020 1.524 0.020 -CBY C7 C6 single 1.507 0.020 1.507 0.020 -CBY C38 C37 single 1.510 0.020 1.510 0.020 -CBY N40 C38 single 1.332 0.020 1.332 0.020 -CBY O39 C38 double 1.220 0.020 1.220 0.020 -CBY C6 N22 single 1.416 0.020 1.416 0.020 -CBY C6 C5 double 1.330 0.020 1.330 0.020 -CBY N22 CO single 1.900 0.020 1.900 0.020 -CBY C35 C5 single 1.500 0.020 1.500 0.020 -CBY C5 C4 single 1.460 0.020 1.460 0.020 -CBY C4 C3 single 1.500 0.020 1.500 0.020 -CBY C4 N21 double 1.416 0.020 1.416 0.020 -CBY C30 C3 single 1.524 0.020 1.524 0.020 -CBY C3 C2 single 1.524 0.020 1.524 0.020 -CBY C31 C30 single 1.524 0.020 1.524 0.020 -CBY C32 C31 single 1.510 0.020 1.510 0.020 -CBY N33 C32 single 1.332 0.020 1.332 0.020 -CBY O34 C32 double 1.220 0.020 1.220 0.020 -CBY C25 C2 single 1.524 0.020 1.524 0.020 -CBY C1 C2 single 1.524 0.020 1.524 0.020 -CBY C2 C26 single 1.524 0.020 1.524 0.020 -CBY C20 C1 single 1.524 0.020 1.524 0.020 -CBY N21 C1 single 1.472 0.020 1.472 0.020 -CBY CO N21 single 1.900 0.020 1.900 0.020 -CBY C26 C27 single 1.510 0.020 1.510 0.020 -CBY C27 O28 double 1.220 0.020 1.220 0.020 -CBY N29 C27 single 1.332 0.020 1.332 0.020 -CBY C72 C71 single 1.524 0.020 1.524 0.020 -CBY C73 C72 single 1.524 0.020 1.524 0.020 -CBY O8 C72 single 1.432 0.020 1.432 0.020 -CBY HN59 N59 single 1.016 0.010 0.899 0.007 -CBY H56 C56 single 1.089 0.010 0.989 0.005 -CBY H56A C56 single 1.089 0.010 0.989 0.005 -CBY H55 C55 single 1.089 0.010 0.989 0.005 -CBY H55A C55 single 1.089 0.010 0.989 0.005 -CBY H54 C54 single 1.089 0.010 0.989 0.005 -CBY H54A C54 single 1.089 0.010 0.989 0.005 -CBY H54B C54 single 1.089 0.010 0.989 0.005 -CBY H18 C18 single 1.089 0.010 0.989 0.005 -CBY H19 C19 single 1.089 0.010 0.989 0.005 -CBY H60 C60 single 1.089 0.010 0.989 0.005 -CBY H60A C60 single 1.089 0.010 0.989 0.005 -CBY HN62 N62 single 1.016 0.010 0.899 0.007 -CBY HN6A N62 single 1.016 0.010 0.899 0.007 -CBY H53 C53 single 1.089 0.010 0.989 0.005 -CBY H53A C53 single 1.089 0.010 0.989 0.005 -CBY H53B C53 single 1.089 0.010 0.989 0.005 -CBY H13 C13 single 1.089 0.010 0.989 0.005 -CBY H48 C48 single 1.089 0.010 0.989 0.005 -CBY H48A C48 single 1.089 0.010 0.989 0.005 -CBY H49 C49 single 1.089 0.010 0.989 0.005 -CBY H49A C49 single 1.089 0.010 0.989 0.005 -CBY HN52 N52 single 1.016 0.010 0.899 0.007 -CBY HN5B N52 single 1.016 0.010 0.899 0.007 -CBY H46 C46 single 1.089 0.010 0.989 0.005 -CBY H46A C46 single 1.089 0.010 0.989 0.005 -CBY H46B C46 single 1.089 0.010 0.989 0.005 -CBY H47 C47 single 1.089 0.010 0.989 0.005 -CBY H47A C47 single 1.089 0.010 0.989 0.005 -CBY H47B C47 single 1.089 0.010 0.989 0.005 -CBY H311 C10 single 1.082 0.013 0.975 0.010 -CBY H8 C8 single 1.089 0.010 0.989 0.005 -CBY H41 C41 single 1.089 0.010 0.989 0.005 -CBY H41A C41 single 1.089 0.010 0.989 0.005 -CBY H42 C42 single 1.089 0.010 0.989 0.005 -CBY H42A C42 single 1.089 0.010 0.989 0.005 -CBY HN45 N45 single 1.016 0.010 0.899 0.007 -CBY HN4A N45 single 1.016 0.010 0.899 0.007 -CBY H36 C36 single 1.089 0.010 0.989 0.005 -CBY H36A C36 single 1.089 0.010 0.989 0.005 -CBY H36B C36 single 1.089 0.010 0.989 0.005 -CBY H37 C37 single 1.089 0.010 0.989 0.005 -CBY H37A C37 single 1.089 0.010 0.989 0.005 -CBY HN40 N40 single 1.016 0.010 0.899 0.007 -CBY HN4B N40 single 1.016 0.010 0.899 0.007 -CBY H35 C35 single 1.089 0.010 0.989 0.005 -CBY H35A C35 single 1.089 0.010 0.989 0.005 -CBY H35B C35 single 1.089 0.010 0.989 0.005 -CBY H3 C3 single 1.089 0.010 0.989 0.005 -CBY H30 C30 single 1.089 0.010 0.989 0.005 -CBY H30A C30 single 1.089 0.010 0.989 0.005 -CBY H31 C31 single 1.089 0.010 0.989 0.005 -CBY H31A C31 single 1.089 0.010 0.989 0.005 -CBY HN33 N33 single 1.016 0.010 0.899 0.007 -CBY HN3A N33 single 1.016 0.010 0.899 0.007 -CBY H25 C25 single 1.089 0.010 0.989 0.005 -CBY H25A C25 single 1.089 0.010 0.989 0.005 -CBY H25B C25 single 1.089 0.010 0.989 0.005 -CBY H20 C20 single 1.089 0.010 0.989 0.005 -CBY H20A C20 single 1.089 0.010 0.989 0.005 -CBY H20B C20 single 1.089 0.010 0.989 0.005 -CBY H26 C26 single 1.089 0.010 0.989 0.005 -CBY H26A C26 single 1.089 0.010 0.989 0.005 -CBY HN29 N29 single 1.016 0.010 0.899 0.007 -CBY HN2A N29 single 1.016 0.010 0.899 0.007 -CBY H67 C71 single 1.089 0.010 0.989 0.005 -CBY H68 C71 single 1.089 0.010 0.989 0.005 -CBY H69 C72 single 1.089 0.010 0.989 0.005 -CBY H70 C73 single 1.089 0.010 0.989 0.005 -CBY H71 C73 single 1.089 0.010 0.989 0.005 -CBY H72 C73 single 1.089 0.010 0.989 0.005 -CBY H73 O8 single 0.970 0.012 0.839 0.014 +CBY N24 CO SINGLE n 1.87 0.05 1.87 0.05 +CBY N23 CO SINGLE n 1.87 0.05 1.87 0.05 +CBY N22 CO SINGLE n 1.87 0.05 1.87 0.05 +CBY N21 CO SINGLE n 1.87 0.05 1.87 0.05 +CBY N59 C57 SINGLE n 1.338 0.0100 1.338 0.0100 +CBY N59 C71 SINGLE n 1.455 0.0100 1.455 0.0100 +CBY C57 O58 DOUBLE n 1.234 0.0183 1.234 0.0183 +CBY C57 C56 SINGLE n 1.510 0.0100 1.510 0.0100 +CBY C56 C55 SINGLE n 1.533 0.0100 1.533 0.0100 +CBY C55 C17 SINGLE n 1.543 0.0100 1.543 0.0100 +CBY C17 C54 SINGLE n 1.543 0.0100 1.543 0.0100 +CBY C17 C18 SINGLE n 1.562 0.0100 1.562 0.0100 +CBY C17 C16 SINGLE n 1.524 0.0126 1.524 0.0126 +CBY C18 C19 SINGLE n 1.533 0.0142 1.533 0.0142 +CBY C18 C60 SINGLE n 1.540 0.0100 1.540 0.0100 +CBY C19 N24 SINGLE n 1.473 0.0164 1.473 0.0164 +CBY C19 C1 SINGLE n 1.525 0.0100 1.525 0.0100 +CBY C60 C61 SINGLE n 1.520 0.0100 1.520 0.0100 +CBY C61 N62 SINGLE n 1.329 0.0100 1.329 0.0100 +CBY C61 O63 DOUBLE n 1.236 0.0100 1.236 0.0100 +CBY C16 N24 SINGLE n 1.294 0.0168 1.294 0.0168 +CBY C16 C15 DOUBLE n 1.347 0.0200 1.347 0.0200 +CBY C15 C53 SINGLE n 1.518 0.0100 1.518 0.0100 +CBY C15 C14 SINGLE n 1.347 0.0200 1.347 0.0200 +CBY C14 C13 SINGLE n 1.518 0.0114 1.518 0.0114 +CBY C14 N23 DOUBLE n 1.357 0.0200 1.357 0.0200 +CBY C13 C48 SINGLE n 1.544 0.0100 1.544 0.0100 +CBY C13 C12 SINGLE n 1.546 0.0100 1.546 0.0100 +CBY C48 C49 SINGLE n 1.533 0.0100 1.533 0.0100 +CBY C49 C50 SINGLE n 1.515 0.0100 1.515 0.0100 +CBY C50 N52 SINGLE n 1.325 0.0100 1.325 0.0100 +CBY C50 O51 DOUBLE n 1.236 0.0100 1.236 0.0100 +CBY C12 C46 SINGLE n 1.536 0.0103 1.536 0.0103 +CBY C12 C47 SINGLE n 1.536 0.0103 1.536 0.0103 +CBY C12 C11 SINGLE n 1.524 0.0126 1.524 0.0126 +CBY C11 N23 SINGLE n 1.357 0.0200 1.357 0.0200 +CBY C11 C10 DOUBLE n 1.369 0.0200 1.369 0.0200 +CBY C10 C9 SINGLE n 1.369 0.0200 1.369 0.0200 +CBY C9 C8 SINGLE n 1.518 0.0114 1.518 0.0114 +CBY C9 N22 DOUBLE n 1.355 0.0191 1.355 0.0191 +CBY C8 C41 SINGLE n 1.544 0.0100 1.544 0.0100 +CBY C8 C7 SINGLE n 1.555 0.0100 1.555 0.0100 +CBY C41 C42 SINGLE n 1.533 0.0100 1.533 0.0100 +CBY C42 C43 SINGLE n 1.515 0.0100 1.515 0.0100 +CBY C43 N45 SINGLE n 1.325 0.0100 1.325 0.0100 +CBY C43 O44 DOUBLE n 1.236 0.0100 1.236 0.0100 +CBY C7 C36 SINGLE n 1.535 0.0100 1.535 0.0100 +CBY C7 C37 SINGLE n 1.562 0.0100 1.562 0.0100 +CBY C7 C6 SINGLE n 1.524 0.0126 1.524 0.0126 +CBY C37 C38 SINGLE n 1.516 0.0100 1.516 0.0100 +CBY C38 N40 SINGLE n 1.329 0.0100 1.329 0.0100 +CBY C38 O39 DOUBLE n 1.236 0.0100 1.236 0.0100 +CBY C6 N22 SINGLE n 1.357 0.0200 1.357 0.0200 +CBY C6 C5 DOUBLE n 1.347 0.0200 1.347 0.0200 +CBY C5 C35 SINGLE n 1.518 0.0100 1.518 0.0100 +CBY C5 C4 SINGLE n 1.347 0.0200 1.347 0.0200 +CBY C4 C3 SINGLE n 1.518 0.0114 1.518 0.0114 +CBY C4 N21 DOUBLE n 1.294 0.0168 1.294 0.0168 +CBY C3 C30 SINGLE n 1.550 0.0100 1.550 0.0100 +CBY C3 C2 SINGLE n 1.563 0.0100 1.563 0.0100 +CBY C30 C31 SINGLE n 1.533 0.0100 1.533 0.0100 +CBY C31 C32 SINGLE n 1.515 0.0100 1.515 0.0100 +CBY C32 N33 SINGLE n 1.325 0.0100 1.325 0.0100 +CBY C32 O34 DOUBLE n 1.236 0.0100 1.236 0.0100 +CBY C2 C25 SINGLE n 1.530 0.0100 1.530 0.0100 +CBY C2 C1 SINGLE n 1.560 0.0175 1.560 0.0175 +CBY C2 C26 SINGLE n 1.558 0.0100 1.558 0.0100 +CBY C1 C20 SINGLE n 1.517 0.0100 1.517 0.0100 +CBY C1 N21 SINGLE n 1.482 0.0104 1.482 0.0104 +CBY C26 C27 SINGLE n 1.514 0.0112 1.514 0.0112 +CBY C27 O28 DOUBLE n 1.236 0.0100 1.236 0.0100 +CBY C27 N29 SINGLE n 1.329 0.0100 1.329 0.0100 +CBY C71 C72 SINGLE n 1.497 0.0200 1.497 0.0200 +CBY C72 C73 SINGLE n 1.515 0.0100 1.515 0.0100 +CBY C72 O8 SINGLE n 1.421 0.0112 1.421 0.0112 +CBY N59 HN59 SINGLE n 1.013 0.0120 0.874 0.0200 +CBY C56 H56 SINGLE n 1.092 0.0100 0.968 0.0146 +CBY C56 H56A SINGLE n 1.092 0.0100 0.968 0.0146 +CBY C55 H55 SINGLE n 1.092 0.0100 0.978 0.0105 +CBY C55 H55A SINGLE n 1.092 0.0100 0.978 0.0105 +CBY C54 H54 SINGLE n 1.092 0.0100 0.976 0.0200 +CBY C54 H54A SINGLE n 1.092 0.0100 0.976 0.0200 +CBY C54 H54B SINGLE n 1.092 0.0100 0.976 0.0200 +CBY C18 H18 SINGLE n 1.092 0.0100 0.995 0.0100 +CBY C19 H19 SINGLE n 1.092 0.0100 0.988 0.0162 +CBY C60 H60 SINGLE n 1.092 0.0100 0.975 0.0153 +CBY C60 H60A SINGLE n 1.092 0.0100 0.975 0.0153 +CBY N62 HN62 SINGLE n 1.013 0.0120 0.887 0.0200 +CBY N62 HN6A SINGLE n 1.013 0.0120 0.887 0.0200 +CBY C53 H53 SINGLE n 1.092 0.0100 0.970 0.0100 +CBY C53 H53A SINGLE n 1.092 0.0100 0.970 0.0100 +CBY C53 H53B SINGLE n 1.092 0.0100 0.970 0.0100 +CBY C13 H13 SINGLE n 1.092 0.0100 0.993 0.0100 +CBY C48 H48 SINGLE n 1.092 0.0100 0.985 0.0191 +CBY C48 H48A SINGLE n 1.092 0.0100 0.985 0.0191 +CBY C49 H49 SINGLE n 1.092 0.0100 0.968 0.0146 +CBY C49 H49A SINGLE n 1.092 0.0100 0.968 0.0146 +CBY N52 HN52 SINGLE n 1.013 0.0120 0.887 0.0200 +CBY N52 HN5B SINGLE n 1.013 0.0120 0.887 0.0200 +CBY C46 H46 SINGLE n 1.092 0.0100 0.976 0.0200 +CBY C46 H46A SINGLE n 1.092 0.0100 0.976 0.0200 +CBY C46 H46B SINGLE n 1.092 0.0100 0.976 0.0200 +CBY C47 H47 SINGLE n 1.092 0.0100 0.976 0.0200 +CBY C47 H47A SINGLE n 1.092 0.0100 0.976 0.0200 +CBY C47 H47B SINGLE n 1.092 0.0100 0.976 0.0200 +CBY C10 H311 SINGLE n 1.085 0.0150 0.943 0.0200 +CBY C8 H8 SINGLE n 1.092 0.0100 0.993 0.0100 +CBY C41 H41 SINGLE n 1.092 0.0100 0.985 0.0191 +CBY C41 H41A SINGLE n 1.092 0.0100 0.985 0.0191 +CBY C42 H42 SINGLE n 1.092 0.0100 0.968 0.0146 +CBY C42 H42A SINGLE n 1.092 0.0100 0.968 0.0146 +CBY N45 HN45 SINGLE n 1.013 0.0120 0.887 0.0200 +CBY N45 HN4A SINGLE n 1.013 0.0120 0.887 0.0200 +CBY C36 H36 SINGLE n 1.092 0.0100 0.976 0.0200 +CBY C36 H36A SINGLE n 1.092 0.0100 0.976 0.0200 +CBY C36 H36B SINGLE n 1.092 0.0100 0.976 0.0200 +CBY C37 H37 SINGLE n 1.092 0.0100 0.970 0.0132 +CBY C37 H37A SINGLE n 1.092 0.0100 0.970 0.0132 +CBY N40 HN40 SINGLE n 1.013 0.0120 0.887 0.0200 +CBY N40 HN4B SINGLE n 1.013 0.0120 0.887 0.0200 +CBY C35 H35 SINGLE n 1.092 0.0100 0.970 0.0100 +CBY C35 H35A SINGLE n 1.092 0.0100 0.970 0.0100 +CBY C35 H35B SINGLE n 1.092 0.0100 0.970 0.0100 +CBY C3 H3 SINGLE n 1.092 0.0100 0.985 0.0144 +CBY C30 H30 SINGLE n 1.092 0.0100 0.985 0.0191 +CBY C30 H30A SINGLE n 1.092 0.0100 0.985 0.0191 +CBY C31 H31 SINGLE n 1.092 0.0100 0.968 0.0146 +CBY C31 H31A SINGLE n 1.092 0.0100 0.968 0.0146 +CBY N33 HN33 SINGLE n 1.013 0.0120 0.887 0.0200 +CBY N33 HN3A SINGLE n 1.013 0.0120 0.887 0.0200 +CBY C25 H25 SINGLE n 1.092 0.0100 0.974 0.0132 +CBY C25 H25A SINGLE n 1.092 0.0100 0.974 0.0132 +CBY C25 H25B SINGLE n 1.092 0.0100 0.974 0.0132 +CBY C20 H20 SINGLE n 1.092 0.0100 0.976 0.0200 +CBY C20 H20A SINGLE n 1.092 0.0100 0.976 0.0200 +CBY C20 H20B SINGLE n 1.092 0.0100 0.976 0.0200 +CBY C26 H26 SINGLE n 1.092 0.0100 0.990 0.0100 +CBY C26 H26A SINGLE n 1.092 0.0100 0.990 0.0100 +CBY N29 HN29 SINGLE n 1.013 0.0120 0.887 0.0200 +CBY N29 HN2A SINGLE n 1.013 0.0120 0.887 0.0200 +CBY C71 H67 SINGLE n 1.092 0.0100 0.986 0.0113 +CBY C71 H68 SINGLE n 1.092 0.0100 0.986 0.0113 +CBY C72 H69 SINGLE n 1.092 0.0100 0.992 0.0120 +CBY C73 H70 SINGLE n 1.092 0.0100 0.972 0.0156 +CBY C73 H71 SINGLE n 1.092 0.0100 0.972 0.0156 +CBY C73 H72 SINGLE n 1.092 0.0100 0.972 0.0156 +CBY O8 H73 SINGLE n 0.972 0.0180 0.864 0.0200 loop_ _chem_comp_angle.comp_id @@ -479,286 +625,286 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CBY O28 C27 N29 123.000 3.000 -CBY O28 C27 C26 120.500 3.000 -CBY N29 C27 C26 116.500 3.000 -CBY C27 N29 HN2A 120.000 3.000 -CBY C27 N29 HN29 120.000 3.000 -CBY HN2A N29 HN29 120.000 3.000 -CBY C27 C26 H26 109.470 3.000 -CBY C27 C26 H26A 109.470 3.000 -CBY C27 C26 C2 109.470 3.000 -CBY H26 C26 H26A 107.900 3.000 -CBY H26 C26 C2 109.470 3.000 -CBY H26A C26 C2 109.470 3.000 -CBY C26 C2 C25 111.000 3.000 -CBY C26 C2 C3 111.000 3.000 -CBY C26 C2 C1 111.000 3.000 -CBY C25 C2 C3 111.000 3.000 -CBY C25 C2 C1 111.000 3.000 -CBY C3 C2 C1 111.000 3.000 -CBY C2 C25 H25B 109.470 3.000 -CBY C2 C25 H25A 109.470 3.000 -CBY C2 C25 H25 109.470 3.000 -CBY H25B C25 H25A 109.470 3.000 -CBY H25B C25 H25 109.470 3.000 -CBY H25A C25 H25 109.470 3.000 -CBY C2 C3 H3 108.340 3.000 -CBY C2 C3 C30 111.000 3.000 -CBY C2 C3 C4 109.470 3.000 -CBY H3 C3 C30 108.340 3.000 -CBY H3 C3 C4 108.810 3.000 -CBY C30 C3 C4 109.470 3.000 -CBY C3 C30 H30 109.470 3.000 -CBY C3 C30 H30A 109.470 3.000 -CBY C3 C30 C31 111.000 3.000 -CBY H30 C30 H30A 107.900 3.000 -CBY H30 C30 C31 109.470 3.000 -CBY H30A C30 C31 109.470 3.000 -CBY C30 C31 H31 109.470 3.000 -CBY C30 C31 H31A 109.470 3.000 -CBY C30 C31 C32 109.470 3.000 -CBY H31 C31 H31A 107.900 3.000 -CBY H31 C31 C32 109.470 3.000 -CBY H31A C31 C32 109.470 3.000 -CBY C31 C32 O34 120.500 3.000 -CBY C31 C32 N33 116.500 3.000 -CBY O34 C32 N33 123.000 3.000 -CBY C32 N33 HN3A 120.000 3.000 -CBY C32 N33 HN33 120.000 3.000 -CBY HN3A N33 HN33 120.000 3.000 -CBY C2 C1 C20 111.000 3.000 -CBY C2 C1 C19 111.000 3.000 -CBY C2 C1 N21 109.500 3.000 -CBY C20 C1 C19 111.000 3.000 -CBY C20 C1 N21 109.500 3.000 -CBY C19 C1 N21 109.500 3.000 -CBY C1 C20 H20B 109.470 3.000 -CBY C1 C20 H20A 109.470 3.000 -CBY C1 C20 H20 109.470 3.000 -CBY H20B C20 H20A 109.470 3.000 -CBY H20B C20 H20 109.470 3.000 -CBY H20A C20 H20 109.470 3.000 -CBY C1 C19 H19 108.340 3.000 -CBY C1 C19 C18 111.000 3.000 -CBY C1 C19 N24 109.500 3.000 -CBY H19 C19 C18 108.340 3.000 -CBY H19 C19 N24 109.500 3.000 -CBY C18 C19 N24 109.500 3.000 -CBY C19 C18 H18 108.340 3.000 -CBY C19 C18 C60 111.000 3.000 -CBY C19 C18 C17 111.000 3.000 -CBY H18 C18 C60 108.340 3.000 -CBY H18 C18 C17 108.340 3.000 -CBY C60 C18 C17 111.000 3.000 -CBY C18 C60 H60 109.470 3.000 -CBY C18 C60 H60A 109.470 3.000 -CBY C18 C60 C61 109.470 3.000 -CBY H60 C60 H60A 107.900 3.000 -CBY H60 C60 C61 109.470 3.000 -CBY H60A C60 C61 109.470 3.000 -CBY C60 C61 O63 120.500 3.000 -CBY C60 C61 N62 116.500 3.000 -CBY O63 C61 N62 123.000 3.000 -CBY C61 N62 HN6A 120.000 3.000 -CBY C61 N62 HN62 120.000 3.000 -CBY HN6A N62 HN62 120.000 3.000 -CBY C1 N21 C4 109.500 3.000 -CBY C1 N21 CO 109.500 3.000 -CBY C4 N21 CO 109.500 3.000 -CBY N21 C4 C5 120.000 3.000 -CBY N21 C4 C3 120.000 3.000 -CBY C5 C4 C3 120.000 3.000 -CBY C4 C5 C35 120.000 3.000 -CBY C4 C5 C6 120.000 3.000 -CBY C35 C5 C6 120.000 3.000 -CBY C5 C35 H35B 109.470 3.000 -CBY C5 C35 H35A 109.470 3.000 -CBY C5 C35 H35 109.470 3.000 -CBY H35B C35 H35A 109.470 3.000 -CBY H35B C35 H35 109.470 3.000 -CBY H35A C35 H35 109.470 3.000 -CBY C5 C6 C7 120.000 3.000 -CBY C5 C6 N22 120.000 3.000 -CBY C7 C6 N22 120.000 3.000 -CBY C6 C7 C36 109.470 3.000 -CBY C6 C7 C37 109.470 3.000 -CBY C6 C7 C8 109.470 3.000 -CBY C36 C7 C37 111.000 3.000 -CBY C36 C7 C8 111.000 3.000 -CBY C37 C7 C8 111.000 3.000 -CBY C7 C36 H36B 109.470 3.000 -CBY C7 C36 H36A 109.470 3.000 -CBY C7 C36 H36 109.470 3.000 -CBY H36B C36 H36A 109.470 3.000 -CBY H36B C36 H36 109.470 3.000 -CBY H36A C36 H36 109.470 3.000 -CBY C7 C37 H37 109.470 3.000 -CBY C7 C37 H37A 109.470 3.000 -CBY C7 C37 C38 109.470 3.000 -CBY H37 C37 H37A 107.900 3.000 -CBY H37 C37 C38 109.470 3.000 -CBY H37A C37 C38 109.470 3.000 -CBY C37 C38 O39 120.500 3.000 -CBY C37 C38 N40 116.500 3.000 -CBY O39 C38 N40 123.000 3.000 -CBY C38 N40 HN4B 120.000 3.000 -CBY C38 N40 HN40 120.000 3.000 -CBY HN4B N40 HN40 120.000 3.000 -CBY C7 C8 H8 108.340 3.000 -CBY C7 C8 C41 111.000 3.000 -CBY C7 C8 C9 109.470 3.000 -CBY H8 C8 C41 108.340 3.000 -CBY H8 C8 C9 108.810 3.000 -CBY C41 C8 C9 109.470 3.000 -CBY C8 C41 H41 109.470 3.000 -CBY C8 C41 H41A 109.470 3.000 -CBY C8 C41 C42 111.000 3.000 -CBY H41 C41 H41A 107.900 3.000 -CBY H41 C41 C42 109.470 3.000 -CBY H41A C41 C42 109.470 3.000 -CBY C41 C42 H42 109.470 3.000 -CBY C41 C42 H42A 109.470 3.000 -CBY C41 C42 C43 109.470 3.000 -CBY H42 C42 H42A 107.900 3.000 -CBY H42 C42 C43 109.470 3.000 -CBY H42A C42 C43 109.470 3.000 -CBY C42 C43 O44 120.500 3.000 -CBY C42 C43 N45 116.500 3.000 -CBY O44 C43 N45 123.000 3.000 -CBY C43 N45 HN4A 120.000 3.000 -CBY C43 N45 HN45 120.000 3.000 -CBY HN4A N45 HN45 120.000 3.000 -CBY N21 CO N24 90.000 3.000 -CBY N21 CO N22 90.000 3.000 -CBY N21 CO N23 180.000 3.000 -CBY N24 CO N22 180.000 3.000 -CBY N24 CO N23 90.000 3.000 -CBY N22 CO N23 90.000 3.000 -CBY CO N24 C19 109.500 3.000 -CBY CO N24 C16 109.500 3.000 -CBY C19 N24 C16 109.470 3.000 -CBY CO N22 C9 109.500 3.000 -CBY CO N22 C6 109.500 3.000 -CBY C9 N22 C6 109.470 3.000 -CBY N22 C9 C10 120.000 3.000 -CBY N22 C9 C8 120.000 3.000 -CBY C10 C9 C8 120.000 3.000 -CBY C9 C10 H311 120.000 3.000 -CBY C9 C10 C11 120.000 3.000 -CBY H311 C10 C11 120.000 3.000 -CBY C10 C11 C12 120.000 3.000 -CBY C10 C11 N23 120.000 3.000 -CBY C12 C11 N23 120.000 3.000 -CBY C11 C12 C46 109.470 3.000 -CBY C11 C12 C47 109.470 3.000 -CBY C11 C12 C13 109.470 3.000 -CBY C46 C12 C47 111.000 3.000 -CBY C46 C12 C13 111.000 3.000 -CBY C47 C12 C13 111.000 3.000 -CBY C12 C46 H46B 109.470 3.000 -CBY C12 C46 H46A 109.470 3.000 -CBY C12 C46 H46 109.470 3.000 -CBY H46B C46 H46A 109.470 3.000 -CBY H46B C46 H46 109.470 3.000 -CBY H46A C46 H46 109.470 3.000 -CBY C12 C47 H47B 109.470 3.000 -CBY C12 C47 H47A 109.470 3.000 -CBY C12 C47 H47 109.470 3.000 -CBY H47B C47 H47A 109.470 3.000 -CBY H47B C47 H47 109.470 3.000 -CBY H47A C47 H47 109.470 3.000 -CBY C12 C13 H13 108.340 3.000 -CBY C12 C13 C48 111.000 3.000 -CBY C12 C13 C14 109.470 3.000 -CBY H13 C13 C48 108.340 3.000 -CBY H13 C13 C14 108.810 3.000 -CBY C48 C13 C14 109.470 3.000 -CBY C13 C48 H48 109.470 3.000 -CBY C13 C48 H48A 109.470 3.000 -CBY C13 C48 C49 111.000 3.000 -CBY H48 C48 H48A 107.900 3.000 -CBY H48 C48 C49 109.470 3.000 -CBY H48A C48 C49 109.470 3.000 -CBY C48 C49 H49 109.470 3.000 -CBY C48 C49 H49A 109.470 3.000 -CBY C48 C49 C50 109.470 3.000 -CBY H49 C49 H49A 107.900 3.000 -CBY H49 C49 C50 109.470 3.000 -CBY H49A C49 C50 109.470 3.000 -CBY C49 C50 O51 120.500 3.000 -CBY C49 C50 N52 116.500 3.000 -CBY O51 C50 N52 123.000 3.000 -CBY C50 N52 HN5B 120.000 3.000 -CBY C50 N52 HN52 120.000 3.000 -CBY HN5B N52 HN52 120.000 3.000 -CBY CO N23 C14 109.500 3.000 -CBY CO N23 C11 109.500 3.000 -CBY C14 N23 C11 109.470 3.000 -CBY N23 C14 C15 120.000 3.000 -CBY N23 C14 C13 120.000 3.000 -CBY C15 C14 C13 120.000 3.000 -CBY C14 C15 C53 120.000 3.000 -CBY C14 C15 C16 120.000 3.000 -CBY C53 C15 C16 120.000 3.000 -CBY C15 C53 H53B 109.470 3.000 -CBY C15 C53 H53A 109.470 3.000 -CBY C15 C53 H53 109.470 3.000 -CBY H53B C53 H53A 109.470 3.000 -CBY H53B C53 H53 109.470 3.000 -CBY H53A C53 H53 109.470 3.000 -CBY C15 C16 C17 120.000 3.000 -CBY C15 C16 N24 120.000 3.000 -CBY C17 C16 N24 120.000 3.000 -CBY C16 C17 C54 109.470 3.000 -CBY C16 C17 C55 109.470 3.000 -CBY C16 C17 C18 109.470 3.000 -CBY C54 C17 C55 111.000 3.000 -CBY C54 C17 C18 111.000 3.000 -CBY C55 C17 C18 111.000 3.000 -CBY C17 C54 H54B 109.470 3.000 -CBY C17 C54 H54A 109.470 3.000 -CBY C17 C54 H54 109.470 3.000 -CBY H54B C54 H54A 109.470 3.000 -CBY H54B C54 H54 109.470 3.000 -CBY H54A C54 H54 109.470 3.000 -CBY C17 C55 H55 109.470 3.000 -CBY C17 C55 H55A 109.470 3.000 -CBY C17 C55 C56 111.000 3.000 -CBY H55 C55 H55A 107.900 3.000 -CBY H55 C55 C56 109.470 3.000 -CBY H55A C55 C56 109.470 3.000 -CBY C55 C56 H56 109.470 3.000 -CBY C55 C56 H56A 109.470 3.000 -CBY C55 C56 C57 109.470 3.000 -CBY H56 C56 H56A 107.900 3.000 -CBY H56 C56 C57 109.470 3.000 -CBY H56A C56 C57 109.470 3.000 -CBY C56 C57 O58 120.500 3.000 -CBY C56 C57 N59 116.500 3.000 -CBY O58 C57 N59 123.000 3.000 -CBY C57 N59 HN59 120.000 3.000 -CBY C57 N59 C71 121.500 3.000 -CBY HN59 N59 C71 118.500 3.000 -CBY N59 C71 H67 109.470 3.000 -CBY N59 C71 H68 109.470 3.000 -CBY N59 C71 C72 110.000 3.000 -CBY H67 C71 H68 107.900 3.000 -CBY H67 C71 C72 109.470 3.000 -CBY H68 C71 C72 109.470 3.000 -CBY C71 C72 H69 108.340 3.000 -CBY C71 C72 O8 109.470 3.000 -CBY C71 C72 C73 111.000 3.000 -CBY H69 C72 O8 109.470 3.000 -CBY H69 C72 C73 108.340 3.000 -CBY O8 C72 C73 109.470 3.000 -CBY C72 O8 H73 109.470 3.000 -CBY C72 C73 H72 109.470 3.000 -CBY C72 C73 H71 109.470 3.000 -CBY C72 C73 H70 109.470 3.000 -CBY H72 C73 H71 109.470 3.000 -CBY H72 C73 H70 109.470 3.000 -CBY H71 C73 H70 109.470 3.000 +CBY CO N24 C19 125.9360 5.0 +CBY CO N24 C16 125.9360 5.0 +CBY CO N23 C14 125.6290 5.0 +CBY CO N23 C11 125.6290 5.0 +CBY CO N22 C9 125.6290 5.0 +CBY CO N22 C6 125.6290 5.0 +CBY CO N21 C4 125.9360 5.0 +CBY CO N21 C1 125.9360 5.0 +CBY C57 N59 C71 123.276 3.00 +CBY C57 N59 HN59 118.025 3.00 +CBY C71 N59 HN59 118.699 1.50 +CBY N59 C57 O58 122.032 1.50 +CBY N59 C57 C56 116.443 2.17 +CBY O58 C57 C56 121.526 2.07 +CBY C57 C56 C55 113.194 3.00 +CBY C57 C56 H56 109.407 1.50 +CBY C57 C56 H56A 109.407 1.50 +CBY C55 C56 H56 109.494 1.50 +CBY C55 C56 H56A 109.494 1.50 +CBY H56 C56 H56A 107.930 1.50 +CBY C56 C55 C17 115.629 1.50 +CBY C56 C55 H55 108.376 1.50 +CBY C56 C55 H55A 108.376 1.50 +CBY C17 C55 H55 108.531 1.50 +CBY C17 C55 H55A 108.531 1.50 +CBY H55 C55 H55A 107.571 1.50 +CBY C55 C17 C54 109.774 1.50 +CBY C55 C17 C18 110.822 1.50 +CBY C55 C17 C16 111.549 3.00 +CBY C54 C17 C18 111.996 1.50 +CBY C54 C17 C16 110.864 1.70 +CBY C18 C17 C16 103.889 3.00 +CBY C17 C54 H54 109.463 1.50 +CBY C17 C54 H54A 109.463 1.50 +CBY C17 C54 H54B 109.463 1.50 +CBY H54 C54 H54A 109.332 1.58 +CBY H54 C54 H54B 109.332 1.58 +CBY H54A C54 H54B 109.332 1.58 +CBY C17 C18 C19 104.595 3.00 +CBY C17 C18 C60 115.816 1.50 +CBY C17 C18 H18 107.985 1.50 +CBY C19 C18 C60 114.226 3.00 +CBY C19 C18 H18 107.700 2.40 +CBY C60 C18 H18 108.011 1.50 +CBY C18 C19 N24 104.755 3.00 +CBY C18 C19 C1 114.334 3.00 +CBY C18 C19 H19 110.152 2.22 +CBY N24 C19 C1 108.813 3.00 +CBY N24 C19 H19 110.121 1.50 +CBY C1 C19 H19 108.123 1.50 +CBY C18 C60 C61 112.782 3.00 +CBY C18 C60 H60 108.983 1.50 +CBY C18 C60 H60A 108.983 1.50 +CBY C61 C60 H60 108.950 1.50 +CBY C61 C60 H60A 108.950 1.50 +CBY H60 C60 H60A 107.658 1.50 +CBY C60 C61 N62 116.858 1.50 +CBY C60 C61 O63 120.779 1.50 +CBY N62 C61 O63 122.364 1.50 +CBY C61 N62 HN62 119.975 1.50 +CBY C61 N62 HN6A 119.975 1.50 +CBY HN62 N62 HN6A 120.050 3.00 +CBY C17 C16 N24 112.289 2.95 +CBY C17 C16 C15 124.518 3.00 +CBY N24 C16 C15 123.194 3.00 +CBY C19 N24 C16 108.128 3.00 +CBY C16 C15 C53 118.925 1.50 +CBY C16 C15 C14 122.150 3.00 +CBY C53 C15 C14 118.925 1.50 +CBY C15 C53 H53 109.470 1.50 +CBY C15 C53 H53A 109.470 1.50 +CBY C15 C53 H53B 109.470 1.50 +CBY H53 C53 H53A 109.470 1.50 +CBY H53 C53 H53B 109.470 1.50 +CBY H53A C53 H53B 109.470 1.50 +CBY C15 C14 C13 124.895 3.00 +CBY C15 C14 N23 123.272 1.50 +CBY C13 C14 N23 111.833 1.78 +CBY C14 C13 C48 111.549 3.00 +CBY C14 C13 C12 103.889 3.00 +CBY C14 C13 H13 111.033 3.00 +CBY C48 C13 C12 115.886 3.00 +CBY C48 C13 H13 109.515 1.50 +CBY C12 C13 H13 110.273 1.50 +CBY C13 C48 C49 114.209 3.00 +CBY C13 C48 H48 108.813 1.50 +CBY C13 C48 H48A 108.813 1.50 +CBY C49 C48 H48 108.703 1.50 +CBY C49 C48 H48A 108.703 1.50 +CBY H48 C48 H48A 107.711 1.50 +CBY C48 C49 C50 113.468 3.00 +CBY C48 C49 H49 108.869 1.50 +CBY C48 C49 H49A 108.869 1.50 +CBY C50 C49 H49 108.867 1.50 +CBY C50 C49 H49A 108.867 1.50 +CBY H49 C49 H49A 107.930 1.50 +CBY C49 C50 N52 117.063 2.62 +CBY C49 C50 O51 120.408 1.50 +CBY N52 C50 O51 122.527 1.50 +CBY C50 N52 HN52 119.917 2.87 +CBY C50 N52 HN5B 119.917 2.87 +CBY HN52 N52 HN5B 120.165 3.00 +CBY C13 C12 C46 112.404 3.00 +CBY C13 C12 C47 112.404 3.00 +CBY C13 C12 C11 103.889 3.00 +CBY C46 C12 C47 109.315 1.50 +CBY C46 C12 C11 110.864 1.70 +CBY C47 C12 C11 110.864 1.70 +CBY C12 C46 H46 109.464 1.50 +CBY C12 C46 H46A 109.464 1.50 +CBY C12 C46 H46B 109.464 1.50 +CBY H46 C46 H46A 109.332 1.58 +CBY H46 C46 H46B 109.332 1.58 +CBY H46A C46 H46B 109.332 1.58 +CBY C12 C47 H47 109.464 1.50 +CBY C12 C47 H47A 109.464 1.50 +CBY C12 C47 H47B 109.464 1.50 +CBY H47 C47 H47A 109.332 1.58 +CBY H47 C47 H47B 109.332 1.58 +CBY H47A C47 H47B 109.332 1.58 +CBY C12 C11 N23 113.814 1.50 +CBY C12 C11 C10 122.652 2.57 +CBY N23 C11 C10 123.534 3.00 +CBY C14 N23 C11 108.742 1.50 +CBY C11 C10 C9 124.283 3.00 +CBY C11 C10 H311 117.859 2.75 +CBY C9 C10 H311 117.859 2.75 +CBY C10 C9 C8 123.392 3.00 +CBY C10 C9 N22 123.425 3.00 +CBY C8 C9 N22 113.183 1.78 +CBY C9 C8 C41 111.549 3.00 +CBY C9 C8 C7 103.889 3.00 +CBY C9 C8 H8 111.033 3.00 +CBY C41 C8 C7 114.479 1.67 +CBY C41 C8 H8 109.515 1.50 +CBY C7 C8 H8 110.439 1.50 +CBY C8 C41 C42 114.209 3.00 +CBY C8 C41 H41 108.813 1.50 +CBY C8 C41 H41A 108.813 1.50 +CBY C42 C41 H41 108.703 1.50 +CBY C42 C41 H41A 108.703 1.50 +CBY H41 C41 H41A 107.711 1.50 +CBY C41 C42 C43 113.468 3.00 +CBY C41 C42 H42 108.869 1.50 +CBY C41 C42 H42A 108.869 1.50 +CBY C43 C42 H42 108.867 1.50 +CBY C43 C42 H42A 108.867 1.50 +CBY H42 C42 H42A 107.930 1.50 +CBY C42 C43 N45 117.063 2.62 +CBY C42 C43 O44 120.408 1.50 +CBY N45 C43 O44 122.527 1.50 +CBY C43 N45 HN45 119.917 2.87 +CBY C43 N45 HN4A 119.917 2.87 +CBY HN45 N45 HN4A 120.165 3.00 +CBY C8 C7 C36 111.605 1.50 +CBY C8 C7 C37 106.147 3.00 +CBY C8 C7 C6 103.889 3.00 +CBY C36 C7 C37 110.778 1.50 +CBY C36 C7 C6 110.864 1.70 +CBY C37 C7 C6 111.549 3.00 +CBY C7 C36 H36 109.463 1.50 +CBY C7 C36 H36A 109.463 1.50 +CBY C7 C36 H36B 109.463 1.50 +CBY H36 C36 H36A 109.332 1.58 +CBY H36 C36 H36B 109.332 1.58 +CBY H36A C36 H36B 109.332 1.58 +CBY C7 C37 C38 115.438 2.39 +CBY C7 C37 H37 108.418 1.50 +CBY C7 C37 H37A 108.418 1.50 +CBY C38 C37 H37 108.462 1.50 +CBY C38 C37 H37A 108.462 1.50 +CBY H37 C37 H37A 107.490 1.50 +CBY C37 C38 N40 116.762 3.00 +CBY C37 C38 O39 121.175 2.80 +CBY N40 C38 O39 122.063 1.50 +CBY C38 N40 HN40 119.975 1.50 +CBY C38 N40 HN4B 119.975 1.50 +CBY HN40 N40 HN4B 120.050 3.00 +CBY C7 C6 N22 112.181 1.50 +CBY C7 C6 C5 124.721 3.00 +CBY N22 C6 C5 123.098 1.50 +CBY C9 N22 C6 108.742 1.50 +CBY C6 C5 C35 118.925 1.50 +CBY C6 C5 C4 122.150 3.00 +CBY C35 C5 C4 118.925 1.50 +CBY C5 C35 H35 109.470 1.50 +CBY C5 C35 H35A 109.470 1.50 +CBY C5 C35 H35B 109.470 1.50 +CBY H35 C35 H35A 109.470 1.50 +CBY H35 C35 H35B 109.470 1.50 +CBY H35A C35 H35B 109.470 1.50 +CBY C5 C4 C3 124.518 3.00 +CBY C5 C4 N21 123.194 3.00 +CBY C3 C4 N21 112.289 2.95 +CBY C4 C3 C30 111.549 3.00 +CBY C4 C3 C2 103.889 3.00 +CBY C4 C3 H3 111.033 3.00 +CBY C30 C3 C2 118.950 1.50 +CBY C30 C3 H3 109.515 1.50 +CBY C2 C3 H3 108.277 1.50 +CBY C3 C30 C31 114.209 3.00 +CBY C3 C30 H30 108.813 1.50 +CBY C3 C30 H30A 108.813 1.50 +CBY C31 C30 H30 108.703 1.50 +CBY C31 C30 H30A 108.703 1.50 +CBY H30 C30 H30A 107.711 1.50 +CBY C30 C31 C32 113.468 3.00 +CBY C30 C31 H31 108.869 1.50 +CBY C30 C31 H31A 108.869 1.50 +CBY C32 C31 H31 108.867 1.50 +CBY C32 C31 H31A 108.867 1.50 +CBY H31 C31 H31A 107.930 1.50 +CBY C31 C32 N33 117.063 2.62 +CBY C31 C32 O34 120.408 1.50 +CBY N33 C32 O34 122.527 1.50 +CBY C32 N33 HN33 119.917 2.87 +CBY C32 N33 HN3A 119.917 2.87 +CBY HN33 N33 HN3A 120.165 3.00 +CBY C3 C2 C25 114.132 1.50 +CBY C3 C2 C1 104.595 3.00 +CBY C3 C2 C26 107.144 1.50 +CBY C25 C2 C1 113.530 3.00 +CBY C25 C2 C26 110.191 1.50 +CBY C1 C2 C26 113.530 3.00 +CBY C2 C25 H25 109.469 1.50 +CBY C2 C25 H25A 109.469 1.50 +CBY C2 C25 H25B 109.469 1.50 +CBY H25 C25 H25A 109.332 1.58 +CBY H25 C25 H25B 109.332 1.58 +CBY H25A C25 H25B 109.332 1.58 +CBY C19 C1 C2 114.334 3.00 +CBY C19 C1 C20 111.229 3.00 +CBY C19 C1 N21 108.813 3.00 +CBY C2 C1 C20 113.530 3.00 +CBY C2 C1 N21 104.755 3.00 +CBY C20 C1 N21 110.055 3.00 +CBY C1 C20 H20 109.484 1.50 +CBY C1 C20 H20A 109.484 1.50 +CBY C1 C20 H20B 109.484 1.50 +CBY H20 C20 H20A 109.496 2.13 +CBY H20 C20 H20B 109.496 2.13 +CBY H20A C20 H20B 109.496 2.13 +CBY C4 N21 C1 108.128 3.00 +CBY C2 C26 C27 115.051 1.50 +CBY C2 C26 H26 108.507 1.50 +CBY C2 C26 H26A 108.507 1.50 +CBY C27 C26 H26 108.462 1.50 +CBY C27 C26 H26A 108.462 1.50 +CBY H26 C26 H26A 107.490 1.50 +CBY C26 C27 O28 121.175 2.80 +CBY C26 C27 N29 116.762 3.00 +CBY O28 C27 N29 122.063 1.50 +CBY C27 N29 HN29 119.975 1.50 +CBY C27 N29 HN2A 119.975 1.50 +CBY HN29 N29 HN2A 120.050 3.00 +CBY N59 C71 C72 112.555 3.00 +CBY N59 C71 H67 108.796 1.50 +CBY N59 C71 H68 108.796 1.50 +CBY C72 C71 H67 109.532 1.50 +CBY C72 C71 H68 109.532 1.50 +CBY H67 C71 H68 108.043 1.50 +CBY C71 C72 C73 111.020 1.50 +CBY C71 C72 O8 111.464 1.50 +CBY C71 C72 H69 107.110 2.34 +CBY C73 C72 O8 110.908 3.00 +CBY C73 C72 H69 108.728 2.61 +CBY O8 C72 H69 108.131 2.56 +CBY C72 C73 H70 109.673 1.50 +CBY C72 C73 H71 109.673 1.50 +CBY C72 C73 H72 109.673 1.50 +CBY H70 C73 H71 109.425 1.50 +CBY H70 C73 H72 109.425 1.50 +CBY H71 C73 H72 109.425 1.50 +CBY C72 O8 H73 108.596 3.00 +CBY N24 CO N23 90.06 6.12 +CBY N24 CO N22 180.0 9.02 +CBY N24 CO N21 90.06 6.12 +CBY N23 CO N22 90.06 6.12 +CBY N23 CO N21 180.0 9.02 +CBY N22 CO N21 90.06 6.12 loop_ _chem_comp_tor.comp_id @@ -770,74 +916,70 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CBY CONST_1 O28 C27 N29 HN29 180.000 0.000 0 -CBY var_1 O28 C27 C26 C2 -97.514 20.000 3 -CBY var_2 C27 C26 C2 C1 170.538 20.000 1 -CBY var_3 C26 C2 C25 H25 -20.518 20.000 1 -CBY var_4 C26 C2 C3 C30 -150.000 20.000 1 -CBY var_5 C2 C3 C30 C31 104.993 20.000 3 -CBY var_6 C3 C30 C31 C32 -162.076 20.000 3 -CBY var_7 C30 C31 C32 N33 -150.633 20.000 3 -CBY CONST_2 C31 C32 N33 HN33 180.000 0.000 0 -CBY var_8 C26 C2 C1 N21 -90.000 20.000 1 -CBY var_9 C2 C1 C20 H20 -74.550 20.000 1 -CBY var_10 C2 C1 C19 C18 60.000 20.000 1 -CBY var_11 C1 C19 N24 CO 30.000 20.000 1 -CBY var_12 C1 C19 C18 C60 -60.000 20.000 3 -CBY var_13 C19 C18 C60 C61 151.026 20.000 3 -CBY var_14 C18 C60 C61 N62 113.543 20.000 3 -CBY CONST_3 C60 C61 N62 HN62 180.000 0.000 0 -CBY var_15 C2 C1 N21 CO 120.000 20.000 1 -CBY var_16 C1 N21 C4 C5 180.000 20.000 1 -CBY var_17 N21 C4 C3 C2 30.000 20.000 3 -CBY var_18 N21 C4 C5 C6 0.000 20.000 1 -CBY var_19 C4 C5 C35 H35 49.705 20.000 1 -CBY var_20 C4 C5 C6 C7 180.000 20.000 1 -CBY var_21 C5 C6 N22 CO -30.000 20.000 1 -CBY var_22 C5 C6 C7 C8 -150.000 20.000 1 -CBY var_23 C6 C7 C36 H36 66.900 20.000 1 -CBY var_24 C6 C7 C37 C38 179.785 20.000 1 -CBY var_25 C7 C37 C38 N40 99.238 20.000 3 -CBY CONST_4 C37 C38 N40 HN40 180.000 0.000 0 -CBY var_26 C6 C7 C8 C41 90.000 20.000 1 -CBY var_27 C7 C8 C41 C42 -171.496 20.000 3 -CBY var_28 C8 C41 C42 C43 -170.672 20.000 3 -CBY var_29 C41 C42 C43 N45 134.699 20.000 3 -CBY CONST_5 C42 C43 N45 HN45 180.000 0.000 0 -CBY var_30 C1 N21 CO N24 0.000 20.000 1 -CBY var_31 C19 N24 CO N21 0.000 20.000 1 -CBY var_32 C6 N22 CO N21 0.000 20.000 1 -CBY var_33 CO N22 C9 C10 0.000 20.000 1 -CBY var_34 N22 C9 C8 C7 30.000 20.000 3 -CBY var_35 N22 C9 C10 C11 0.000 20.000 1 -CBY var_36 C9 C10 C11 C12 180.000 20.000 1 -CBY var_37 C10 C11 N23 CO 30.000 20.000 1 -CBY var_38 C10 C11 C12 C13 -150.000 20.000 1 -CBY var_39 C11 C12 C46 H46 13.915 20.000 1 -CBY var_40 C11 C12 C47 H47 -89.923 20.000 1 -CBY var_41 C11 C12 C13 C48 90.000 20.000 1 -CBY var_42 C12 C13 C48 C49 86.810 20.000 3 -CBY var_43 C13 C48 C49 C50 40.175 20.000 3 -CBY var_44 C48 C49 C50 N52 67.810 20.000 3 -CBY CONST_6 C49 C50 N52 HN52 180.000 0.000 0 -CBY var_45 C14 N23 CO N24 0.000 20.000 1 -CBY var_46 CO N23 C14 C15 -30.000 20.000 1 -CBY var_47 N23 C14 C13 C12 0.000 20.000 3 -CBY var_48 N23 C14 C15 C16 30.000 20.000 1 -CBY var_49 C14 C15 C53 H53 -45.824 20.000 1 -CBY var_50 C14 C15 C16 C17 180.000 20.000 1 -CBY var_51 C15 C16 N24 CO -30.000 20.000 1 -CBY var_52 C15 C16 C17 C55 -60.000 20.000 1 -CBY var_53 C16 C17 C18 C19 0.000 20.000 1 -CBY var_54 C16 C17 C54 H54 6.758 20.000 1 -CBY var_55 C16 C17 C55 C56 -53.162 20.000 1 -CBY var_56 C17 C55 C56 C57 -172.807 20.000 3 -CBY var_57 C55 C56 C57 N59 91.271 20.000 3 -CBY CONST_7 C56 C57 N59 C71 180.000 0.000 0 -CBY var_58 C57 N59 C71 C72 -22.725 20.000 3 -CBY var_59 N59 C71 C72 C73 179.973 20.000 3 -CBY var_60 C71 C72 O8 H73 -75.276 20.000 1 -CBY var_61 C71 C72 C73 H70 -96.035 20.000 3 +CBY sp2_sp2_1 O58 C57 N59 C71 0.000 5.0 2 +CBY sp2_sp3_1 C57 N59 C71 C72 120.000 20.0 6 +CBY sp2_sp2_2 C60 C61 N62 HN62 180.000 5.0 2 +CBY sp2_sp2_3 C15 C16 N24 C19 180.000 5.0 1 +CBY sp2_sp2_4 C53 C15 C16 C17 0.000 5.0 2 +CBY sp2_sp3_2 C16 C15 C53 H53 0.000 20.0 6 +CBY sp2_sp2_5 C13 C14 C15 C53 0.000 5.0 2 +CBY sp2_sp3_3 C15 C14 C13 C48 -60.000 20.0 6 +CBY sp2_sp2_6 C15 C14 N23 C11 180.000 5.0 1 +CBY sp3_sp3_1 C14 C13 C48 C49 180.000 10.0 3 +CBY sp3_sp3_2 C46 C12 C13 C48 -60.000 10.0 3 +CBY sp3_sp3_3 C13 C48 C49 C50 180.000 10.0 3 +CBY sp2_sp3_4 N59 C57 C56 C55 120.000 20.0 6 +CBY sp2_sp3_5 N52 C50 C49 C48 120.000 20.0 6 +CBY sp2_sp2_7 C49 C50 N52 HN52 180.000 5.0 2 +CBY sp3_sp3_4 C47 C12 C46 H46 -60.000 10.0 3 +CBY sp3_sp3_5 C46 C12 C47 H47 -60.000 10.0 3 +CBY sp2_sp3_6 C10 C11 C12 C46 60.000 20.0 6 +CBY sp2_sp2_8 C10 C11 N23 C14 180.000 5.0 1 +CBY sp2_sp2_9 C9 C10 C11 C12 180.000 5.0 2 +CBY sp2_sp2_10 C11 C10 C9 C8 180.000 5.0 2 +CBY sp2_sp3_7 C10 C9 C8 C41 -60.000 20.0 6 +CBY sp2_sp2_11 C10 C9 N22 C6 180.000 5.0 1 +CBY sp3_sp3_6 C42 C41 C8 C9 180.000 10.0 3 +CBY sp3_sp3_7 C36 C7 C8 C41 -60.000 10.0 3 +CBY sp3_sp3_8 C8 C41 C42 C43 180.000 10.0 3 +CBY sp2_sp3_8 N45 C43 C42 C41 120.000 20.0 6 +CBY sp2_sp2_12 C42 C43 N45 HN45 180.000 5.0 2 +CBY sp3_sp3_9 H36 C36 C7 C37 -60.000 10.0 3 +CBY sp3_sp3_10 C38 C37 C7 C36 -60.000 10.0 3 +CBY sp2_sp3_9 C5 C6 C7 C36 -60.000 20.0 6 +CBY sp2_sp3_10 N40 C38 C37 C7 120.000 20.0 6 +CBY sp3_sp3_11 C17 C55 C56 C57 180.000 10.0 3 +CBY sp2_sp2_13 C37 C38 N40 HN40 180.000 5.0 2 +CBY sp2_sp2_14 C5 C6 N22 C9 180.000 5.0 1 +CBY sp2_sp2_15 C35 C5 C6 C7 0.000 5.0 2 +CBY sp2_sp3_11 C6 C5 C35 H35 0.000 20.0 6 +CBY sp2_sp2_16 C3 C4 C5 C35 0.000 5.0 2 +CBY sp2_sp3_12 C5 C4 C3 C30 -60.000 20.0 6 +CBY sp2_sp2_17 C5 C4 N21 C1 180.000 5.0 1 +CBY sp3_sp3_12 C4 C3 C30 C31 180.000 10.0 3 +CBY sp3_sp3_13 C25 C2 C3 C30 -60.000 10.0 3 +CBY sp3_sp3_14 C3 C30 C31 C32 180.000 10.0 3 +CBY sp3_sp3_15 C54 C17 C55 C56 180.000 10.0 3 +CBY sp2_sp3_13 N33 C32 C31 C30 120.000 20.0 6 +CBY sp2_sp2_18 C31 C32 N33 HN33 180.000 5.0 2 +CBY sp3_sp3_16 C26 C2 C25 H25 -60.000 10.0 3 +CBY sp3_sp3_17 C20 C1 C2 C25 -60.000 10.0 3 +CBY sp3_sp3_18 C25 C2 C26 C27 60.000 10.0 3 +CBY sp3_sp3_19 C19 C1 C20 H20 180.000 10.0 3 +CBY sp2_sp3_14 C4 N21 C1 C20 -120.000 20.0 6 +CBY sp2_sp3_15 O28 C27 C26 C2 120.000 20.0 6 +CBY sp2_sp3_16 C15 C16 C17 C55 -60.000 20.0 6 +CBY sp3_sp3_20 C55 C17 C54 H54 180.000 10.0 3 +CBY sp3_sp3_21 C55 C17 C18 C60 60.000 10.0 3 +CBY sp2_sp2_19 C26 C27 N29 HN29 180.000 5.0 2 +CBY sp3_sp3_22 N59 C71 C72 C73 180.000 10.0 3 +CBY sp3_sp3_23 C71 C72 C73 H70 180.000 10.0 3 +CBY sp3_sp3_24 C71 C72 O8 H73 180.000 10.0 3 +CBY sp3_sp3_25 C60 C18 C19 N24 180.000 10.0 3 +CBY sp3_sp3_26 C17 C18 C60 C61 180.000 10.0 3 +CBY sp2_sp3_17 C16 N24 C19 C18 0.000 20.0 6 +CBY sp3_sp3_27 C20 C1 C19 C18 60.000 10.0 3 +CBY sp2_sp3_18 N62 C61 C60 C18 120.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -847,132 +989,165 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -CBY chir_01 C17 C55 C54 C18 positiv -CBY chir_02 C18 C17 C19 C60 positiv -CBY chir_03 C19 C18 N24 C1 negativ -CBY chir_04 N24 C19 C16 CO positiv -CBY chir_05 C13 C14 C48 C12 negativ -CBY chir_06 C12 C13 C46 C47 positiv -CBY chir_07 N23 C14 C11 CO negativ -CBY chir_08 C8 C9 C41 C7 negativ -CBY chir_09 C7 C8 C36 C37 positiv -CBY chir_10 N22 C9 C6 CO positiv -CBY chir_11 C3 C4 C30 C2 negativ -CBY chir_12 C2 C3 C25 C1 negativ -CBY chir_13 C1 C19 C2 C20 positiv -CBY chir_14 N21 C4 C1 CO positiv -CBY chir_15 C72 C71 C73 O8 negativ -CBY chir_16 CO N21 N23 N24 cross2 +CBY chir_1 C17 C16 C18 C55 negative +CBY chir_2 C18 C19 C17 C60 negative +CBY chir_3 C19 N24 C1 C18 negative +CBY chir_4 C13 C14 C12 C48 positive +CBY chir_5 C12 C11 C13 C46 both +CBY chir_6 C8 C9 C7 C41 positive +CBY chir_7 C7 C6 C8 C37 positive +CBY chir_8 C3 C4 C2 C30 positive +CBY chir_9 C2 C1 C3 C26 positive +CBY chir_10 C1 N21 C19 C2 negative +CBY chir_11 C72 O8 C71 C73 negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -CBY plan-1 N59 0.020 -CBY plan-1 C57 0.020 -CBY plan-1 C71 0.020 -CBY plan-1 HN59 0.020 -CBY plan-2 C57 0.020 -CBY plan-2 N59 0.020 -CBY plan-2 O58 0.020 -CBY plan-2 C56 0.020 -CBY plan-2 HN59 0.020 -CBY plan-3 C61 0.020 -CBY plan-3 C60 0.020 -CBY plan-3 N62 0.020 -CBY plan-3 O63 0.020 -CBY plan-3 HN6A 0.020 -CBY plan-3 HN62 0.020 -CBY plan-4 N62 0.020 -CBY plan-4 C61 0.020 -CBY plan-4 HN62 0.020 -CBY plan-4 HN6A 0.020 -CBY plan-5 C16 0.020 -CBY plan-5 C17 0.020 -CBY plan-5 N24 0.020 -CBY plan-5 C15 0.020 -CBY plan-6 C15 0.020 -CBY plan-6 C16 0.020 -CBY plan-6 C53 0.020 -CBY plan-6 C14 0.020 -CBY plan-7 C14 0.020 -CBY plan-7 C15 0.020 -CBY plan-7 C13 0.020 -CBY plan-7 N23 0.020 -CBY plan-8 C50 0.020 -CBY plan-8 C49 0.020 -CBY plan-8 N52 0.020 -CBY plan-8 O51 0.020 -CBY plan-8 HN5B 0.020 -CBY plan-8 HN52 0.020 -CBY plan-9 N52 0.020 -CBY plan-9 C50 0.020 -CBY plan-9 HN52 0.020 -CBY plan-9 HN5B 0.020 -CBY plan-10 C11 0.020 -CBY plan-10 C12 0.020 -CBY plan-10 N23 0.020 -CBY plan-10 C10 0.020 -CBY plan-10 H311 0.020 -CBY plan-11 C10 0.020 -CBY plan-11 C11 0.020 -CBY plan-11 C9 0.020 +CBY plan-24 CO 0.060 +CBY plan-24 N24 0.060 +CBY plan-24 C19 0.060 +CBY plan-24 C16 0.060 +CBY plan-25 CO 0.060 +CBY plan-25 N23 0.060 +CBY plan-25 C14 0.060 +CBY plan-25 C11 0.060 +CBY plan-26 CO 0.060 +CBY plan-26 N22 0.060 +CBY plan-26 C9 0.060 +CBY plan-26 C6 0.060 +CBY plan-27 CO 0.060 +CBY plan-27 N21 0.060 +CBY plan-27 C4 0.060 +CBY plan-27 C1 0.060 +CBY plan-1 C57 0.020 +CBY plan-1 C71 0.020 +CBY plan-1 HN59 0.020 +CBY plan-1 N59 0.020 +CBY plan-2 C56 0.020 +CBY plan-2 C57 0.020 +CBY plan-2 N59 0.020 +CBY plan-2 O58 0.020 +CBY plan-3 C60 0.020 +CBY plan-3 C61 0.020 +CBY plan-3 N62 0.020 +CBY plan-3 O63 0.020 +CBY plan-4 C61 0.020 +CBY plan-4 HN62 0.020 +CBY plan-4 HN6A 0.020 +CBY plan-4 N62 0.020 +CBY plan-5 C15 0.020 +CBY plan-5 C16 0.020 +CBY plan-5 C17 0.020 +CBY plan-5 N24 0.020 +CBY plan-6 C14 0.020 +CBY plan-6 C15 0.020 +CBY plan-6 C16 0.020 +CBY plan-6 C53 0.020 +CBY plan-7 C13 0.020 +CBY plan-7 C14 0.020 +CBY plan-7 C15 0.020 +CBY plan-7 N23 0.020 +CBY plan-8 C49 0.020 +CBY plan-8 C50 0.020 +CBY plan-8 N52 0.020 +CBY plan-8 O51 0.020 +CBY plan-9 C50 0.020 +CBY plan-9 HN52 0.020 +CBY plan-9 HN5B 0.020 +CBY plan-9 N52 0.020 +CBY plan-10 C10 0.020 +CBY plan-10 C11 0.020 +CBY plan-10 C12 0.020 +CBY plan-10 N23 0.020 +CBY plan-11 C10 0.020 +CBY plan-11 C11 0.020 +CBY plan-11 C9 0.020 CBY plan-11 H311 0.020 -CBY plan-12 C9 0.020 -CBY plan-12 C10 0.020 -CBY plan-12 C8 0.020 -CBY plan-12 N22 0.020 -CBY plan-12 H311 0.020 -CBY plan-13 C43 0.020 -CBY plan-13 C42 0.020 -CBY plan-13 N45 0.020 -CBY plan-13 O44 0.020 -CBY plan-13 HN4A 0.020 -CBY plan-13 HN45 0.020 -CBY plan-14 N45 0.020 -CBY plan-14 C43 0.020 +CBY plan-12 C10 0.020 +CBY plan-12 C8 0.020 +CBY plan-12 C9 0.020 +CBY plan-12 N22 0.020 +CBY plan-13 C42 0.020 +CBY plan-13 C43 0.020 +CBY plan-13 N45 0.020 +CBY plan-13 O44 0.020 +CBY plan-14 C43 0.020 CBY plan-14 HN45 0.020 CBY plan-14 HN4A 0.020 -CBY plan-15 C38 0.020 -CBY plan-15 C37 0.020 -CBY plan-15 N40 0.020 -CBY plan-15 O39 0.020 -CBY plan-15 HN4B 0.020 -CBY plan-15 HN40 0.020 -CBY plan-16 N40 0.020 -CBY plan-16 C38 0.020 +CBY plan-14 N45 0.020 +CBY plan-15 C37 0.020 +CBY plan-15 C38 0.020 +CBY plan-15 N40 0.020 +CBY plan-15 O39 0.020 +CBY plan-16 C38 0.020 CBY plan-16 HN40 0.020 CBY plan-16 HN4B 0.020 -CBY plan-17 C6 0.020 -CBY plan-17 C7 0.020 -CBY plan-17 N22 0.020 -CBY plan-17 C5 0.020 -CBY plan-18 C5 0.020 -CBY plan-18 C6 0.020 -CBY plan-18 C35 0.020 -CBY plan-18 C4 0.020 -CBY plan-19 C4 0.020 -CBY plan-19 C5 0.020 -CBY plan-19 C3 0.020 -CBY plan-19 N21 0.020 -CBY plan-20 C32 0.020 -CBY plan-20 C31 0.020 -CBY plan-20 N33 0.020 -CBY plan-20 O34 0.020 -CBY plan-20 HN3A 0.020 -CBY plan-20 HN33 0.020 -CBY plan-21 N33 0.020 -CBY plan-21 C32 0.020 +CBY plan-16 N40 0.020 +CBY plan-17 C5 0.020 +CBY plan-17 C6 0.020 +CBY plan-17 C7 0.020 +CBY plan-17 N22 0.020 +CBY plan-18 C35 0.020 +CBY plan-18 C4 0.020 +CBY plan-18 C5 0.020 +CBY plan-18 C6 0.020 +CBY plan-19 C3 0.020 +CBY plan-19 C4 0.020 +CBY plan-19 C5 0.020 +CBY plan-19 N21 0.020 +CBY plan-20 C31 0.020 +CBY plan-20 C32 0.020 +CBY plan-20 N33 0.020 +CBY plan-20 O34 0.020 +CBY plan-21 C32 0.020 CBY plan-21 HN33 0.020 CBY plan-21 HN3A 0.020 -CBY plan-22 C27 0.020 -CBY plan-22 C26 0.020 -CBY plan-22 O28 0.020 -CBY plan-22 N29 0.020 -CBY plan-22 HN2A 0.020 -CBY plan-22 HN29 0.020 -CBY plan-23 N29 0.020 -CBY plan-23 C27 0.020 +CBY plan-21 N33 0.020 +CBY plan-22 C26 0.020 +CBY plan-22 C27 0.020 +CBY plan-22 N29 0.020 +CBY plan-22 O28 0.020 +CBY plan-23 C27 0.020 CBY plan-23 HN29 0.020 CBY plan-23 HN2A 0.020 +CBY plan-23 N29 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CBY ring-1 C17 NO +CBY ring-1 C18 NO +CBY ring-1 C19 NO +CBY ring-1 C16 NO +CBY ring-1 N24 NO +CBY ring-2 C14 NO +CBY ring-2 C13 NO +CBY ring-2 C12 NO +CBY ring-2 C11 NO +CBY ring-2 N23 NO +CBY ring-3 C9 NO +CBY ring-3 C8 NO +CBY ring-3 C7 NO +CBY ring-3 C6 NO +CBY ring-3 N22 NO +CBY ring-4 C4 NO +CBY ring-4 C3 NO +CBY ring-4 C2 NO +CBY ring-4 C1 NO +CBY ring-4 N21 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CBY acedrg 311 'dictionary generator' +CBY 'acedrg_database' 12 'data source' +CBY rdkit 2019.09.1 'Chemoinformatics tool' +CBY servalcat 0.4.93 'optimization tool' +CBY metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CCH.cif b/c/CCH.cif index 940fdbf86..651413325 100644 --- a/c/CCH.cif +++ b/c/CCH.cif @@ -7,89 +7,90 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CCH CCH '[7-ETHENYL-12-FORMYL-3,8,13,17-TERTR' NON-POLYMER 71 43 . +CCH CCH "[7-ETHENYL-12-FORMYL-3,8,13,17-TERTRAMETHYL-21H,23H-PORPHINE-2,18-DIPROPANOATO(2)-N21,N22,N23,N24]IRON" NON-POLYMER 70 42 . data_comp_CCH loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CCH O2D O OC -0.500 0.000 0.000 0.000 -CCH CGD C C 0.000 0.928 -0.277 -0.791 -CCH O1D O OC -0.500 0.990 -1.203 -1.630 -CCH CBD C CH2 0.000 2.131 0.623 -0.758 -CCH HBD1 H H 0.000 2.132 1.192 -1.690 -CCH HBD2 H H 0.000 3.012 -0.021 -0.724 -CCH CAD C CH2 0.000 2.155 1.586 0.429 -CCH HAD1 H H 0.000 2.137 1.006 1.354 -CCH HAD2 H H 0.000 1.269 2.224 0.384 -CCH C3D C CR5 0.000 3.412 2.453 0.394 -CCH C4D C CR5 0.000 4.676 2.012 0.959 -CCH CHA C C1 0.000 4.981 0.790 1.494 -CCH HHA H H 0.000 4.259 -0.002 1.391 -CCH C2D C CR5 0.000 3.547 3.740 0.070 -CCH CMD C CH3 0.000 2.471 4.745 -0.391 -CCH HMD3 H H 0.000 2.287 5.455 0.377 -CCH HMD2 H H 0.000 2.802 5.255 -1.261 -CCH HMD1 H H 0.000 1.568 4.233 -0.612 -CCH C1D C CR5 0.000 4.887 4.139 0.442 -CCH ND N NT 0.000 5.585 3.044 0.888 -CCH CHD C C1 0.000 5.415 5.347 0.092 -CCH HHD H H 0.000 4.884 6.014 -0.565 -CCH C4C C CR5 0.000 6.645 5.688 0.603 -CCH NC N NT 0.000 7.437 4.986 1.482 -CCH FE FE FE 0.000 7.349 3.164 1.968 -CCH C3C C CR5 0.000 7.269 6.948 0.302 -CCH CAC C C1 0.000 6.701 7.904 -0.745 -CCH HAC H H 0.000 6.220 7.495 -1.617 -CCH CBC C C2 0.000 6.782 9.216 -0.613 -CCH HBC2 H H 0.000 6.370 9.860 -1.372 -CCH HBC1 H H 0.000 7.260 9.642 0.253 -CCH C2C C CR5 0.000 8.367 7.054 1.040 -CCH CMC C CH3 0.000 9.420 8.185 0.949 -CCH HMC3 H H 0.000 9.740 8.463 1.923 -CCH HMC2 H H 0.000 10.261 7.854 0.391 -CCH HMC1 H H 0.000 9.000 9.034 0.469 -CCH C1C C CR5 0.000 8.588 5.755 1.631 -CCH CHC C C1 0.000 9.696 5.413 2.376 -CCH HHC H H 0.000 10.514 6.112 2.419 -CCH C4B C CR5 0.000 9.817 4.230 3.070 -CCH NB N NR5 0.000 9.120 3.055 2.863 -CCH C3B C CR5 0.000 11.090 3.901 3.629 -CCH CAB C C1 0.000 12.151 4.985 3.798 -CCH HAB H H 0.000 12.243 5.784 3.081 -CCH OBB O O 0.000 12.889 4.925 4.762 -CCH C2B C CR5 0.000 11.078 2.613 3.971 -CCH CMB C CH3 0.000 12.208 1.791 4.620 -CCH HMB3 H H 0.000 11.838 1.279 5.473 -CCH HMB2 H H 0.000 12.583 1.081 3.925 -CCH HMB1 H H 0.000 12.998 2.435 4.918 -CCH C1B C CR5 0.000 9.844 2.062 3.448 -CCH CHB C C1 0.000 9.496 0.735 3.444 -CCH HHB H H 0.000 10.174 -0.045 3.749 -CCH C4A C CR5 0.000 8.204 0.476 3.015 -CCH NA N NR5 0.000 7.282 1.306 2.390 -CCH C3A C CR5 0.000 7.696 -0.864 3.037 -CCH CMA C CH3 0.000 8.399 -2.008 3.792 -CCH HMA3 H H 0.000 9.379 -2.145 3.407 -CCH HMA2 H H 0.000 8.461 -1.773 4.825 -CCH HMA1 H H 0.000 7.850 -2.909 3.673 -CCH C2A C CR5 0.000 6.507 -0.865 2.414 -CCH C1A C CR5 0.000 6.157 0.511 2.158 -CCH CAA C CH2 0.000 5.449 -1.982 2.318 -CCH HAA1 H H 0.000 4.489 -1.495 2.134 -CCH HAA2 H H 0.000 5.423 -2.480 3.289 -CCH CBA C CH2 0.000 5.720 -3.022 1.211 -CCH HBA1 H H 0.000 6.688 -3.471 1.447 -CCH HBA2 H H 0.000 5.799 -2.461 0.278 -CCH CGA C C 0.000 4.680 -4.112 1.061 -CCH O1A O OC -0.500 4.788 -5.126 1.785 -CCH O2A O OC -0.500 3.793 -3.902 0.204 +CCH FE FE FE FE 2.00 -5.680 57.015 20.868 +CCH NA NA N NRD5 -1 -6.405 56.039 22.594 +CCH NB NB N NRD5 1 -6.581 58.796 21.521 +CCH NC NC N NRD5 -1 -4.863 58.021 19.192 +CCH ND ND N NRD5 1 -4.692 55.248 20.282 +CCH C1A C1A C CR5 0 -6.210 54.734 22.910 +CCH CHA CHA C C1 0 -5.437 53.854 22.135 +CCH C4D C4D C CR5 0 -4.738 54.058 20.933 +CCH C1B C1B C CR5 0 -7.329 58.969 22.641 +CCH CHB CHB C C1 0 -7.594 57.928 23.551 +CCH C4A C4A C CR5 0 -7.192 56.579 23.562 +CCH C1C C1C C CR5 0 -5.042 59.324 18.872 +CCH CHC CHC C C1 0 -5.824 60.204 19.643 +CCH C4B C4B C CR5 0 -6.526 60.019 20.861 +CCH C1D C1D C CR5 0 -3.930 55.072 19.170 +CCH CHD CHD C C1 0 -3.660 56.099 18.247 +CCH C4C C4C C CR5 0 -4.038 57.467 18.220 +CCH C2A C2A C CR5 0 -6.887 54.450 24.082 +CCH CAA CAA C CH2 0 -6.931 53.118 24.789 +CCH C3A C3A C CR5 0 -7.498 55.604 24.484 +CCH CMA CMA C CH3 0 -8.339 55.750 25.728 +CCH CBA CBA C CH2 0 -5.786 52.898 25.774 +CCH CGA CGA C C 0 -5.778 51.524 26.440 +CCH O1A O1A O OC -1 -6.496 51.358 27.448 +CCH O2A O2A O O 0 -5.055 50.636 25.942 +CCH C2B C2B C CR5 0 -7.755 60.296 22.718 +CCH CMB CMB C CH3 0 -8.605 60.917 23.795 +CCH C3B C3B C CR5 0 -7.248 60.976 21.570 +CCH CAB CAB C C1 0 -7.432 62.376 21.223 +CCH OBB OBB O O 0 -8.110 63.193 21.811 +CCH C2C C2C C CR5 0 -4.336 59.623 17.706 +CCH CMC CMC C CH3 0 -4.270 60.962 17.023 +CCH C3C C3C C CR5 0 -3.705 58.428 17.264 +CCH CAC CAC C C1 0 -2.811 58.179 16.092 +CCH CBC CBC C C2 0 -2.532 58.836 14.986 +CCH C2D C2D C CR5 0 -3.490 53.769 19.128 +CCH CMD CMD C CH3 0 -2.621 53.139 18.068 +CCH C3D C3D C CR5 0 -4.000 53.129 20.223 +CCH CAD CAD C CH2 0 -3.787 51.684 20.599 +CCH CBD CBD C CH2 0 -2.606 51.454 21.537 +CCH CGD CGD C C 0 -2.438 50.011 22.003 +CCH O1D O1D O OC -1 -2.925 49.691 23.108 +CCH O2D O2D O O 0 -1.822 49.222 21.256 +CCH HHA HHA H H 0 -5.365 52.979 22.488 +CCH HHB HHB H H 0 -8.140 58.178 24.280 +CCH HHC HHC H H 0 -5.918 61.071 19.280 +CCH HHD HHD H H 0 -3.154 55.825 17.497 +CCH HAA1 HAA1 H H 0 -6.913 52.396 24.124 +CCH HAA2 HAA2 H H 0 -7.782 53.022 25.269 +CCH HMA1 HMA1 H H 0 -8.957 55.005 25.798 +CCH HMA2 HMA2 H H 0 -8.849 56.573 25.697 +CCH HMA3 HMA3 H H 0 -7.762 55.762 26.509 +CCH HBA1 HBA1 H H 0 -5.836 53.586 26.477 +CCH HBA2 HBA2 H H 0 -4.932 53.021 25.300 +CCH HMB1 HMB1 H H 0 -8.279 61.808 23.998 +CCH HMB2 HMB2 H H 0 -8.568 60.383 24.603 +CCH HMB3 HMB3 H H 0 -9.526 60.973 23.490 +CCH HAB HAB H H 0 -6.971 62.689 20.465 +CCH HMC1 HMC1 H H 0 -3.406 61.069 16.595 +CCH HMC2 HMC2 H H 0 -4.383 61.675 17.671 +CCH HMC3 HMC3 H H 0 -4.970 61.021 16.353 +CCH HAC HAC H H 0 -2.298 57.388 16.143 +CCH HBC1 HBC1 H H 0 -1.886 58.494 14.390 +CCH HBC2 HBC2 H H 0 -2.995 59.628 14.770 +CCH HMD1 HMD1 H H 0 -2.061 52.451 18.461 +CCH HMD2 HMD2 H H 0 -2.047 53.810 17.667 +CCH HMD3 HMD3 H H 0 -3.181 52.744 17.381 +CCH HAD1 HAD1 H H 0 -3.655 51.146 19.789 +CCH HAD2 HAD2 H H 0 -4.600 51.336 21.027 +CCH HBD1 HBD1 H H 0 -2.715 52.028 22.330 +CCH HBD2 HBD2 H H 0 -1.780 51.734 21.080 loop_ _chem_comp_tree.comp_id @@ -97,173 +98,249 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -CCH O2D n/a CGD START -CCH CGD O2D CBD . -CCH O1D CGD . . -CCH CBD CGD CAD . -CCH HBD1 CBD . . -CCH HBD2 CBD . . -CCH CAD CBD C3D . -CCH HAD1 CAD . . -CCH HAD2 CAD . . -CCH C3D CAD C2D . -CCH C4D C3D CHA . -CCH CHA C4D HHA . -CCH HHA CHA . . -CCH C2D C3D C1D . -CCH CMD C2D HMD1 . -CCH HMD3 CMD . . -CCH HMD2 CMD . . -CCH HMD1 CMD . . -CCH C1D C2D CHD . -CCH ND C1D . . -CCH CHD C1D C4C . -CCH HHD CHD . . -CCH C4C CHD C3C . -CCH NC C4C FE . -CCH FE NC . . -CCH C3C C4C C2C . -CCH CAC C3C CBC . -CCH HAC CAC . . -CCH CBC CAC HBC1 . -CCH HBC2 CBC . . -CCH HBC1 CBC . . -CCH C2C C3C C1C . -CCH CMC C2C HMC1 . -CCH HMC3 CMC . . -CCH HMC2 CMC . . -CCH HMC1 CMC . . -CCH C1C C2C CHC . -CCH CHC C1C C4B . -CCH HHC CHC . . -CCH C4B CHC C3B . -CCH NB C4B . . -CCH C3B C4B C2B . -CCH CAB C3B OBB . -CCH HAB CAB . . -CCH OBB CAB . . -CCH C2B C3B C1B . -CCH CMB C2B HMB1 . -CCH HMB3 CMB . . -CCH HMB2 CMB . . -CCH HMB1 CMB . . -CCH C1B C2B CHB . -CCH CHB C1B C4A . -CCH HHB CHB . . -CCH C4A CHB C3A . -CCH NA C4A . . -CCH C3A C4A C2A . -CCH CMA C3A HMA1 . -CCH HMA3 CMA . . -CCH HMA2 CMA . . -CCH HMA1 CMA . . -CCH C2A C3A CAA . -CCH C1A C2A . . -CCH CAA C2A CBA . -CCH HAA1 CAA . . -CCH HAA2 CAA . . -CCH CBA CAA CGA . -CCH HBA1 CBA . . -CCH HBA2 CBA . . -CCH CGA CBA O2A . -CCH O1A CGA . . -CCH O2A CGA . END -CCH FE NA . ADD -CCH FE NB . ADD -CCH FE ND . ADD -CCH NA C1A . ADD -CCH NB C1B . ADD -CCH NC C1C . ADD -CCH ND C4D . ADD -CCH C1A CHA . ADD +CCH O2D n/a CGD START +CCH CGD O2D CBD . +CCH O1D CGD . . +CCH CBD CGD CAD . +CCH HBD1 CBD . . +CCH HBD2 CBD . . +CCH CAD CBD C3D . +CCH HAD1 CAD . . +CCH HAD2 CAD . . +CCH C3D CAD C2D . +CCH C4D C3D CHA . +CCH CHA C4D HHA . +CCH HHA CHA . . +CCH C2D C3D C1D . +CCH CMD C2D HMD1 . +CCH HMD3 CMD . . +CCH HMD2 CMD . . +CCH HMD1 CMD . . +CCH C1D C2D CHD . +CCH ND C1D . . +CCH CHD C1D C4C . +CCH HHD CHD . . +CCH C4C CHD C3C . +CCH NC C4C FE . +CCH FE NC . . +CCH C3C C4C C2C . +CCH CAC C3C CBC . +CCH HAC CAC . . +CCH CBC CAC HBC1 . +CCH HBC2 CBC . . +CCH HBC1 CBC . . +CCH C2C C3C C1C . +CCH CMC C2C HMC1 . +CCH HMC3 CMC . . +CCH HMC2 CMC . . +CCH HMC1 CMC . . +CCH C1C C2C CHC . +CCH CHC C1C C4B . +CCH HHC CHC . . +CCH C4B CHC C3B . +CCH NB C4B . . +CCH C3B C4B C2B . +CCH CAB C3B OBB . +CCH HAB CAB . . +CCH OBB CAB . . +CCH C2B C3B C1B . +CCH CMB C2B HMB1 . +CCH HMB3 CMB . . +CCH HMB2 CMB . . +CCH HMB1 CMB . . +CCH C1B C2B CHB . +CCH CHB C1B C4A . +CCH HHB CHB . . +CCH C4A CHB C3A . +CCH NA C4A . . +CCH C3A C4A C2A . +CCH CMA C3A HMA1 . +CCH HMA3 CMA . . +CCH HMA2 CMA . . +CCH HMA1 CMA . . +CCH C2A C3A CAA . +CCH C1A C2A . . +CCH CAA C2A CBA . +CCH HAA1 CAA . . +CCH HAA2 CAA . . +CCH CBA CAA CGA . +CCH HBA1 CBA . . +CCH HBA2 CBA . . +CCH CGA CBA O2A . +CCH O1A CGA . . +CCH O2A CGA . END +CCH FE NA . ADD +CCH FE NB . ADD +CCH FE ND . ADD +CCH NA C1A . ADD +CCH NB C1B . ADD +CCH NC C1C . ADD +CCH ND C4D . ADD +CCH C1A CHA . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CCH NA N[5a](C[5a]C[5a]C)2{2|C<4>} +CCH NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +CCH NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +CCH ND N[5a](C[5a]C[5a]C)2{2|C<4>} +CCH C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CCH CHA C(C[5a]C[5a]N[5a])2(H) +CCH C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CCH C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +CCH CHB C(C[5a]C[5a]N[5a])2(H) +CCH C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CCH C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +CCH CHC C(C[5a]C[5a]N[5a])2(H) +CCH C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CCH C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CCH CHD C(C[5a]C[5a]N[5a])2(H) +CCH C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CCH C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +CCH CAA C(C[5a]C[5a]2)(CCHH)(H)2 +CCH C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +CCH CMA C(C[5a]C[5a]2)(H)3 +CCH CBA C(CC[5a]HH)(COO)(H)2 +CCH CGA C(CCHH)(O)2 +CCH O1A O(CCO) +CCH O2A O(CCO) +CCH C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +CCH CMB C(C[5a]C[5a]2)(H)3 +CCH C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CHO){1|C<3>} +CCH CAB C(C[5a]C[5a]2)(H)(O) +CCH OBB O(CC[5a]H) +CCH C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +CCH CMC C(C[5a]C[5a]2)(H)3 +CCH C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +CCH CAC C(C[5a]C[5a]2)(CHH)(H) +CCH CBC C(CC[5a]H)(H)2 +CCH C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +CCH CMD C(C[5a]C[5a]2)(H)3 +CCH C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +CCH CAD C(C[5a]C[5a]2)(CCHH)(H)2 +CCH CBD C(CC[5a]HH)(COO)(H)2 +CCH CGD C(CCHH)(O)2 +CCH O1D O(CCO) +CCH O2D O(CCO) +CCH HHA H(CC[5a]2) +CCH HHB H(CC[5a]2) +CCH HHC H(CC[5a]2) +CCH HHD H(CC[5a]2) +CCH HAA1 H(CC[5a]CH) +CCH HAA2 H(CC[5a]CH) +CCH HMA1 H(CC[5a]HH) +CCH HMA2 H(CC[5a]HH) +CCH HMA3 H(CC[5a]HH) +CCH HBA1 H(CCCH) +CCH HBA2 H(CCCH) +CCH HMB1 H(CC[5a]HH) +CCH HMB2 H(CC[5a]HH) +CCH HMB3 H(CC[5a]HH) +CCH HAB H(CC[5a]O) +CCH HMC1 H(CC[5a]HH) +CCH HMC2 H(CC[5a]HH) +CCH HMC3 H(CC[5a]HH) +CCH HAC H(CC[5a]C) +CCH HBC1 H(CCH) +CCH HBC2 H(CCH) +CCH HMD1 H(CC[5a]HH) +CCH HMD2 H(CC[5a]HH) +CCH HMD3 H(CC[5a]HH) +CCH HAD1 H(CC[5a]CH) +CCH HAD2 H(CC[5a]CH) +CCH HBD1 H(CCCH) +CCH HBD2 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CCH FE NA single 2.090 0.020 2.090 0.020 -CCH FE NB single 2.090 0.020 2.090 0.020 -CCH FE NC single 1.945 0.020 1.945 0.020 -CCH FE ND single 1.945 0.020 1.945 0.020 -CCH NA C1A single 1.337 0.020 1.337 0.020 -CCH NA C4A single 1.337 0.020 1.337 0.020 -CCH NB C1B double 1.337 0.020 1.337 0.020 -CCH NB C4B single 1.337 0.020 1.337 0.020 -CCH NC C1C single 1.455 0.020 1.455 0.020 -CCH NC C4C single 1.455 0.020 1.455 0.020 -CCH ND C4D double 1.455 0.020 1.455 0.020 -CCH ND C1D single 1.455 0.020 1.455 0.020 -CCH C1A CHA double 1.483 0.020 1.483 0.020 -CCH C1A C2A single 1.490 0.020 1.490 0.020 -CCH CHA C4D single 1.483 0.020 1.483 0.020 -CCH HHA CHA single 1.082 0.013 0.975 0.010 -CCH C4D C3D single 1.490 0.020 1.490 0.020 -CCH CHB C1B single 1.483 0.020 1.483 0.020 -CCH C1B C2B single 1.490 0.020 1.490 0.020 -CCH C4A CHB double 1.483 0.020 1.483 0.020 -CCH HHB CHB single 1.082 0.013 0.975 0.010 -CCH C3A C4A single 1.490 0.020 1.490 0.020 -CCH CHC C1C single 1.483 0.020 1.483 0.020 -CCH C1C C2C double 1.490 0.020 1.490 0.020 -CCH C4B CHC double 1.483 0.020 1.483 0.020 -CCH HHC CHC single 1.082 0.013 0.975 0.010 -CCH C3B C4B single 1.490 0.020 1.490 0.020 -CCH CHD C1D double 1.483 0.020 1.483 0.020 -CCH C1D C2D single 1.490 0.020 1.490 0.020 -CCH C4C CHD single 1.483 0.020 1.483 0.020 -CCH HHD CHD single 1.082 0.013 0.975 0.010 -CCH C3C C4C double 1.490 0.020 1.490 0.020 -CCH CAA C2A single 1.510 0.020 1.510 0.020 -CCH C2A C3A double 1.490 0.020 1.490 0.020 -CCH CBA CAA single 1.524 0.020 1.524 0.020 -CCH HAA1 CAA single 1.089 0.010 0.989 0.005 -CCH HAA2 CAA single 1.089 0.010 0.989 0.005 -CCH CMA C3A single 1.506 0.020 1.506 0.020 -CCH HMA1 CMA single 1.089 0.010 0.989 0.005 -CCH HMA2 CMA single 1.089 0.010 0.989 0.005 -CCH HMA3 CMA single 1.089 0.010 0.989 0.005 -CCH CGA CBA single 1.510 0.020 1.510 0.020 -CCH HBA1 CBA single 1.089 0.010 0.989 0.005 -CCH HBA2 CBA single 1.089 0.010 0.989 0.005 -CCH O1A CGA deloc 1.250 0.020 1.250 0.020 -CCH O2A CGA deloc 1.250 0.020 1.250 0.020 -CCH CMB C2B single 1.506 0.020 1.506 0.020 -CCH C2B C3B double 1.490 0.020 1.490 0.020 -CCH HMB1 CMB single 1.089 0.010 0.989 0.005 -CCH HMB2 CMB single 1.089 0.010 0.989 0.005 -CCH HMB3 CMB single 1.089 0.010 0.989 0.005 -CCH CAB C3B single 1.483 0.020 1.483 0.020 -CCH OBB CAB double 1.220 0.020 1.220 0.020 -CCH HAB CAB single 1.082 0.013 0.975 0.010 -CCH CMC C2C single 1.506 0.020 1.506 0.020 -CCH C2C C3C single 1.490 0.020 1.490 0.020 -CCH HMC1 CMC single 1.089 0.010 0.989 0.005 -CCH HMC2 CMC single 1.089 0.010 0.989 0.005 -CCH HMC3 CMC single 1.089 0.010 0.989 0.005 -CCH CAC C3C single 1.483 0.020 1.483 0.020 -CCH CBC CAC double 1.320 0.020 1.320 0.020 -CCH HAC CAC single 1.082 0.013 0.975 0.010 -CCH HBC1 CBC single 1.082 0.013 0.975 0.010 -CCH HBC2 CBC single 1.082 0.013 0.975 0.010 -CCH CMD C2D single 1.506 0.020 1.506 0.020 -CCH C2D C3D double 1.490 0.020 1.490 0.020 -CCH HMD1 CMD single 1.089 0.010 0.989 0.005 -CCH HMD2 CMD single 1.089 0.010 0.989 0.005 -CCH HMD3 CMD single 1.089 0.010 0.989 0.005 -CCH C3D CAD single 1.510 0.020 1.510 0.020 -CCH CAD CBD single 1.524 0.020 1.524 0.020 -CCH HAD1 CAD single 1.089 0.010 0.989 0.005 -CCH HAD2 CAD single 1.089 0.010 0.989 0.005 -CCH CBD CGD single 1.510 0.020 1.510 0.020 -CCH HBD1 CBD single 1.089 0.010 0.989 0.005 -CCH HBD2 CBD single 1.089 0.010 0.989 0.005 -CCH O1D CGD deloc 1.250 0.020 1.250 0.020 -CCH CGD O2D deloc 1.250 0.020 1.250 0.020 +CCH FE NA SINGLE n 2.04 0.09 2.04 0.09 +CCH FE NB SINGLE n 2.04 0.09 2.04 0.09 +CCH FE NC SINGLE n 2.04 0.09 2.04 0.09 +CCH FE ND SINGLE n 2.04 0.09 2.04 0.09 +CCH NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +CCH NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +CCH NB C1B DOUBLE y 1.350 0.0200 1.350 0.0200 +CCH NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +CCH NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +CCH NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +CCH ND C4D DOUBLE y 1.350 0.0200 1.350 0.0200 +CCH ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +CCH C1A CHA DOUBLE n 1.393 0.0200 1.393 0.0200 +CCH C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +CCH CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +CCH C4D C3D SINGLE y 1.374 0.0147 1.374 0.0147 +CCH C1B CHB SINGLE n 1.393 0.0200 1.393 0.0200 +CCH C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +CCH CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +CCH C4A C3A SINGLE y 1.361 0.0165 1.361 0.0165 +CCH C1C CHC SINGLE n 1.393 0.0200 1.393 0.0200 +CCH C1C C2C DOUBLE y 1.379 0.0175 1.379 0.0175 +CCH CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +CCH C4B C3B SINGLE y 1.388 0.0111 1.388 0.0111 +CCH C1D CHD DOUBLE n 1.393 0.0200 1.393 0.0200 +CCH C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +CCH CHD C4C SINGLE n 1.407 0.0200 1.407 0.0200 +CCH C4C C3C DOUBLE y 1.388 0.0111 1.388 0.0111 +CCH C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +CCH C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +CCH CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +CCH C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +CCH CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +CCH CGA O1A SINGLE n 1.249 0.0161 1.249 0.0161 +CCH CGA O2A DOUBLE n 1.249 0.0161 1.249 0.0161 +CCH C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +CCH C2B C3B DOUBLE y 1.413 0.0200 1.413 0.0200 +CCH C3B CAB SINGLE n 1.443 0.0123 1.443 0.0123 +CCH CAB OBB DOUBLE n 1.213 0.0100 1.213 0.0100 +CCH C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +CCH C2C C3C SINGLE y 1.401 0.0200 1.401 0.0200 +CCH C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +CCH CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +CCH C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +CCH C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +CCH C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +CCH CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +CCH CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +CCH CGD O1D SINGLE n 1.249 0.0161 1.249 0.0161 +CCH CGD O2D DOUBLE n 1.249 0.0161 1.249 0.0161 +CCH CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +CCH CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +CCH CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +CCH CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +CCH CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +CCH CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +CCH CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +CCH CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +CCH CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +CCH CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +CCH CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +CCH CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +CCH CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +CCH CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +CCH CAB HAB SINGLE n 1.085 0.0150 0.944 0.0188 +CCH CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +CCH CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +CCH CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +CCH CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +CCH CBC HBC1 SINGLE n 1.085 0.0150 0.943 0.0100 +CCH CBC HBC2 SINGLE n 1.085 0.0150 0.943 0.0100 +CCH CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +CCH CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +CCH CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +CCH CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +CCH CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +CCH CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +CCH CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -272,147 +349,147 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CCH O2D CGD O1D 123.000 3.000 -CCH O2D CGD CBD 118.500 3.000 -CCH O1D CGD CBD 118.500 3.000 -CCH CGD CBD HBD1 109.470 3.000 -CCH CGD CBD HBD2 109.470 3.000 -CCH CGD CBD CAD 109.470 3.000 -CCH HBD1 CBD HBD2 107.900 3.000 -CCH HBD1 CBD CAD 109.470 3.000 -CCH HBD2 CBD CAD 109.470 3.000 -CCH CBD CAD HAD1 109.470 3.000 -CCH CBD CAD HAD2 109.470 3.000 -CCH CBD CAD C3D 109.470 3.000 -CCH HAD1 CAD HAD2 107.900 3.000 -CCH HAD1 CAD C3D 109.470 3.000 -CCH HAD2 CAD C3D 109.470 3.000 -CCH CAD C3D C4D 126.000 3.000 -CCH CAD C3D C2D 126.000 3.000 -CCH C4D C3D C2D 108.000 3.000 -CCH C3D C4D CHA 117.000 3.000 -CCH C3D C4D ND 108.000 3.000 -CCH CHA C4D ND 108.000 3.000 -CCH C4D CHA HHA 120.000 3.000 -CCH C4D CHA C1A 120.000 3.000 -CCH HHA CHA C1A 120.000 3.000 -CCH C3D C2D CMD 126.000 3.000 -CCH C3D C2D C1D 108.000 3.000 -CCH CMD C2D C1D 126.000 3.000 -CCH C2D CMD HMD3 109.470 3.000 -CCH C2D CMD HMD2 109.470 3.000 -CCH C2D CMD HMD1 109.470 3.000 -CCH HMD3 CMD HMD2 109.470 3.000 -CCH HMD3 CMD HMD1 109.470 3.000 -CCH HMD2 CMD HMD1 109.470 3.000 -CCH C2D C1D ND 108.000 3.000 -CCH C2D C1D CHD 117.000 3.000 -CCH ND C1D CHD 108.000 3.000 -CCH C1D ND FE 109.500 3.000 -CCH C1D ND C4D 109.500 3.000 -CCH FE ND C4D 109.500 3.000 -CCH C1D CHD HHD 120.000 3.000 -CCH C1D CHD C4C 120.000 3.000 -CCH HHD CHD C4C 120.000 3.000 -CCH CHD C4C NC 108.000 3.000 -CCH CHD C4C C3C 117.000 3.000 -CCH NC C4C C3C 108.000 3.000 -CCH C4C NC FE 109.500 3.000 -CCH C4C NC C1C 109.500 3.000 -CCH FE NC C1C 109.500 3.000 -CCH NC FE NA 180.000 3.000 -CCH NC FE NB 90.000 3.000 -CCH NC FE ND 90.000 3.000 -CCH NA FE NB 90.000 3.000 -CCH NA FE ND 90.000 3.000 -CCH NB FE ND 180.000 3.000 -CCH C4C C3C CAC 117.000 3.000 -CCH C4C C3C C2C 108.000 3.000 -CCH CAC C3C C2C 117.000 3.000 -CCH C3C CAC HAC 120.000 3.000 -CCH C3C CAC CBC 120.000 3.000 -CCH HAC CAC CBC 120.000 3.000 -CCH CAC CBC HBC2 120.000 3.000 -CCH CAC CBC HBC1 120.000 3.000 -CCH HBC2 CBC HBC1 120.000 3.000 -CCH C3C C2C CMC 126.000 3.000 -CCH C3C C2C C1C 108.000 3.000 -CCH CMC C2C C1C 126.000 3.000 -CCH C2C CMC HMC3 109.470 3.000 -CCH C2C CMC HMC2 109.470 3.000 -CCH C2C CMC HMC1 109.470 3.000 -CCH HMC3 CMC HMC2 109.470 3.000 -CCH HMC3 CMC HMC1 109.470 3.000 -CCH HMC2 CMC HMC1 109.470 3.000 -CCH C2C C1C CHC 117.000 3.000 -CCH C2C C1C NC 108.000 3.000 -CCH CHC C1C NC 108.000 3.000 -CCH C1C CHC HHC 120.000 3.000 -CCH C1C CHC C4B 120.000 3.000 -CCH HHC CHC C4B 120.000 3.000 -CCH CHC C4B NB 108.000 3.000 -CCH CHC C4B C3B 117.000 3.000 -CCH NB C4B C3B 108.000 3.000 -CCH C4B NB FE 126.000 3.000 -CCH C4B NB C1B 108.000 3.000 -CCH FE NB C1B 126.000 3.000 -CCH C4B C3B CAB 117.000 3.000 -CCH C4B C3B C2B 108.000 3.000 -CCH CAB C3B C2B 117.000 3.000 -CCH C3B CAB HAB 120.000 3.000 -CCH C3B CAB OBB 120.000 3.000 -CCH HAB CAB OBB 123.000 3.000 -CCH C3B C2B CMB 126.000 3.000 -CCH C3B C2B C1B 108.000 3.000 -CCH CMB C2B C1B 126.000 3.000 -CCH C2B CMB HMB3 109.470 3.000 -CCH C2B CMB HMB2 109.470 3.000 -CCH C2B CMB HMB1 109.470 3.000 -CCH HMB3 CMB HMB2 109.470 3.000 -CCH HMB3 CMB HMB1 109.470 3.000 -CCH HMB2 CMB HMB1 109.470 3.000 -CCH C2B C1B CHB 117.000 3.000 -CCH C2B C1B NB 108.000 3.000 -CCH CHB C1B NB 108.000 3.000 -CCH C1B CHB HHB 120.000 3.000 -CCH C1B CHB C4A 120.000 3.000 -CCH HHB CHB C4A 120.000 3.000 -CCH CHB C4A NA 108.000 3.000 -CCH CHB C4A C3A 117.000 3.000 -CCH NA C4A C3A 108.000 3.000 -CCH C4A NA FE 126.000 3.000 -CCH C4A NA C1A 108.000 3.000 -CCH FE NA C1A 126.000 3.000 -CCH C4A C3A CMA 126.000 3.000 -CCH C4A C3A C2A 108.000 3.000 -CCH CMA C3A C2A 126.000 3.000 -CCH C3A CMA HMA3 109.470 3.000 -CCH C3A CMA HMA2 109.470 3.000 -CCH C3A CMA HMA1 109.470 3.000 -CCH HMA3 CMA HMA2 109.470 3.000 -CCH HMA3 CMA HMA1 109.470 3.000 -CCH HMA2 CMA HMA1 109.470 3.000 -CCH C3A C2A C1A 108.000 3.000 -CCH C3A C2A CAA 126.000 3.000 -CCH C1A C2A CAA 126.000 3.000 -CCH C2A C1A NA 108.000 3.000 -CCH C2A C1A CHA 117.000 3.000 -CCH NA C1A CHA 108.000 3.000 -CCH C2A CAA HAA1 109.470 3.000 -CCH C2A CAA HAA2 109.470 3.000 -CCH C2A CAA CBA 109.470 3.000 -CCH HAA1 CAA HAA2 107.900 3.000 -CCH HAA1 CAA CBA 109.470 3.000 -CCH HAA2 CAA CBA 109.470 3.000 -CCH CAA CBA HBA1 109.470 3.000 -CCH CAA CBA HBA2 109.470 3.000 -CCH CAA CBA CGA 109.470 3.000 -CCH HBA1 CBA HBA2 107.900 3.000 -CCH HBA1 CBA CGA 109.470 3.000 -CCH HBA2 CBA CGA 109.470 3.000 -CCH CBA CGA O1A 118.500 3.000 -CCH CBA CGA O2A 118.500 3.000 -CCH O1A CGA O2A 123.000 3.000 +CCH FE NA C1A 127.3755 5.0 +CCH FE NA C4A 127.3755 5.0 +CCH FE NB C1B 127.1020 5.0 +CCH FE NB C4B 127.1020 5.0 +CCH FE NC C1C 127.1020 5.0 +CCH FE NC C4C 127.1020 5.0 +CCH FE ND C4D 127.3755 5.0 +CCH FE ND C1D 127.3755 5.0 +CCH C1A NA C4A 105.249 3.00 +CCH C1B NB C4B 105.796 3.00 +CCH C1C NC C4C 105.796 3.00 +CCH C4D ND C1D 105.249 3.00 +CCH NA C1A CHA 122.751 3.00 +CCH NA C1A C2A 108.743 1.50 +CCH CHA C1A C2A 128.506 3.00 +CCH C1A CHA C4D 124.237 3.00 +CCH C1A CHA HHA 117.882 3.00 +CCH C4D CHA HHA 117.882 3.00 +CCH ND C4D CHA 122.751 3.00 +CCH ND C4D C3D 108.743 1.50 +CCH CHA C4D C3D 128.506 3.00 +CCH NB C1B CHB 122.477 3.00 +CCH NB C1B C2B 109.291 1.50 +CCH CHB C1B C2B 128.232 3.00 +CCH C1B CHB C4A 124.237 3.00 +CCH C1B CHB HHB 117.882 3.00 +CCH C4A CHB HHB 117.882 3.00 +CCH NA C4A CHB 122.751 3.00 +CCH NA C4A C3A 108.743 1.50 +CCH CHB C4A C3A 128.506 3.00 +CCH NC C1C CHC 122.477 3.00 +CCH NC C1C C2C 109.291 1.50 +CCH CHC C1C C2C 128.232 3.00 +CCH C1C CHC C4B 124.237 3.00 +CCH C1C CHC HHC 117.882 3.00 +CCH C4B CHC HHC 117.882 3.00 +CCH NB C4B CHC 121.757 3.00 +CCH NB C4B C3B 109.294 2.29 +CCH CHC C4B C3B 128.949 3.00 +CCH ND C1D CHD 122.751 3.00 +CCH ND C1D C2D 108.743 1.50 +CCH CHD C1D C2D 128.506 3.00 +CCH C1D CHD C4C 124.237 3.00 +CCH C1D CHD HHD 117.882 3.00 +CCH C4C CHD HHD 117.882 3.00 +CCH NC C4C CHD 121.757 3.00 +CCH NC C4C C3C 109.294 2.29 +CCH CHD C4C C3C 128.949 3.00 +CCH C1A C2A CAA 125.377 3.00 +CCH C1A C2A C3A 108.632 3.00 +CCH CAA C2A C3A 125.990 1.50 +CCH C2A CAA CBA 113.932 3.00 +CCH C2A CAA HAA1 109.001 1.50 +CCH C2A CAA HAA2 109.001 1.50 +CCH CBA CAA HAA1 108.631 1.50 +CCH CBA CAA HAA2 108.631 1.50 +CCH HAA1 CAA HAA2 107.419 2.31 +CCH C4A C3A C2A 108.632 3.00 +CCH C4A C3A CMA 126.624 1.50 +CCH C2A C3A CMA 124.744 3.00 +CCH C3A CMA HMA1 109.572 1.50 +CCH C3A CMA HMA2 109.572 1.50 +CCH C3A CMA HMA3 109.572 1.50 +CCH HMA1 CMA HMA2 109.322 1.87 +CCH HMA1 CMA HMA3 109.322 1.87 +CCH HMA2 CMA HMA3 109.322 1.87 +CCH CAA CBA CGA 114.716 3.00 +CCH CAA CBA HBA1 108.790 1.50 +CCH CAA CBA HBA2 108.790 1.50 +CCH CGA CBA HBA1 108.586 1.50 +CCH CGA CBA HBA2 108.586 1.50 +CCH HBA1 CBA HBA2 107.505 1.50 +CCH CBA CGA O1A 117.968 3.00 +CCH CBA CGA O2A 117.968 3.00 +CCH O1A CGA O2A 124.063 1.82 +CCH C1B C2B CMB 126.778 1.50 +CCH C1B C2B C3B 108.186 3.00 +CCH CMB C2B C3B 125.036 3.00 +CCH C2B CMB HMB1 109.572 1.50 +CCH C2B CMB HMB2 109.572 1.50 +CCH C2B CMB HMB3 109.572 1.50 +CCH HMB1 CMB HMB2 109.322 1.87 +CCH HMB1 CMB HMB3 109.322 1.87 +CCH HMB2 CMB HMB3 109.322 1.87 +CCH C4B C3B C2B 107.432 3.00 +CCH C4B C3B CAB 128.419 3.00 +CCH C2B C3B CAB 124.148 3.00 +CCH C3B CAB OBB 125.241 2.01 +CCH C3B CAB HAB 117.196 1.50 +CCH OBB CAB HAB 117.560 1.50 +CCH C1C C2C CMC 126.778 1.50 +CCH C1C C2C C3C 108.186 3.00 +CCH CMC C2C C3C 125.036 3.00 +CCH C2C CMC HMC1 109.572 1.50 +CCH C2C CMC HMC2 109.572 1.50 +CCH C2C CMC HMC3 109.572 1.50 +CCH HMC1 CMC HMC2 109.322 1.87 +CCH HMC1 CMC HMC3 109.322 1.87 +CCH HMC2 CMC HMC3 109.322 1.87 +CCH C4C C3C C2C 107.432 3.00 +CCH C4C C3C CAC 126.798 3.00 +CCH C2C C3C CAC 125.770 3.00 +CCH C3C CAC CBC 127.109 3.00 +CCH C3C CAC HAC 116.019 1.61 +CCH CBC CAC HAC 116.872 2.59 +CCH CAC CBC HBC1 119.970 1.50 +CCH CAC CBC HBC2 119.970 1.50 +CCH HBC1 CBC HBC2 120.061 1.50 +CCH C1D C2D CMD 126.624 1.50 +CCH C1D C2D C3D 108.632 3.00 +CCH CMD C2D C3D 124.744 3.00 +CCH C2D CMD HMD1 109.572 1.50 +CCH C2D CMD HMD2 109.572 1.50 +CCH C2D CMD HMD3 109.572 1.50 +CCH HMD1 CMD HMD2 109.322 1.87 +CCH HMD1 CMD HMD3 109.322 1.87 +CCH HMD2 CMD HMD3 109.322 1.87 +CCH C4D C3D C2D 108.632 3.00 +CCH C4D C3D CAD 125.377 3.00 +CCH C2D C3D CAD 125.990 1.50 +CCH C3D CAD CBD 113.932 3.00 +CCH C3D CAD HAD1 109.001 1.50 +CCH C3D CAD HAD2 109.001 1.50 +CCH CBD CAD HAD1 108.631 1.50 +CCH CBD CAD HAD2 108.631 1.50 +CCH HAD1 CAD HAD2 107.419 2.31 +CCH CAD CBD CGD 114.716 3.00 +CCH CAD CBD HBD1 108.790 1.50 +CCH CAD CBD HBD2 108.790 1.50 +CCH CGD CBD HBD1 108.586 1.50 +CCH CGD CBD HBD2 108.586 1.50 +CCH HBD1 CBD HBD2 107.505 1.50 +CCH CBD CGD O1D 117.968 3.00 +CCH CBD CGD O2D 117.968 3.00 +CCH O1D CGD O2D 124.063 1.82 +CCH NC FE NA 172.48 12.51 +CCH NC FE ND 89.77 6.92 +CCH NC FE NB 89.77 6.92 +CCH NA FE ND 89.77 6.92 +CCH NA FE NB 89.77 6.92 +CCH ND FE NB 172.48 12.51 loop_ _chem_comp_tor.comp_id @@ -424,148 +501,175 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CCH var_1 O2D CGD CBD CAD 11.239 20.000 3 -CCH var_2 CGD CBD CAD C3D 179.529 20.000 3 -CCH var_3 CBD CAD C3D C2D 105.772 20.000 2 -CCH CONST_1 CAD C3D C4D CHA 0.000 0.000 0 -CCH var_4 C3D C4D CHA C1A 180.000 20.000 1 -CCH CONST_2 CAD C3D C2D C1D 180.000 0.000 0 -CCH var_5 C3D C2D CMD HMD1 -11.047 20.000 1 -CCH CONST_3 C3D C2D C1D CHD 180.000 0.000 0 -CCH CONST_4 C2D C1D ND FE -150.000 0.000 0 -CCH CONST_5 C1D ND C4D C3D 0.000 0.000 0 -CCH var_6 C2D C1D CHD C4C 180.000 20.000 1 -CCH var_7 C1D CHD C4C C3C 180.000 20.000 1 -CCH var_8 CHD C4C NC FE 30.000 20.000 1 -CCH CONST_6 C4C NC C1C C2C 0.000 0.000 0 -CCH var_9 C1C NC FE NB 0.000 20.000 1 -CCH var_10 C4A NA FE NB 0.000 20.000 1 -CCH var_11 C4B NB FE NC 0.000 20.000 1 -CCH var_12 C1D ND FE NC 0.000 20.000 1 -CCH CONST_7 CHD C4C C3C C2C 180.000 0.000 0 -CCH var_13 C4C C3C CAC CBC 145.834 20.000 1 -CCH CONST_8 C3C CAC CBC HBC1 -0.030 0.000 0 -CCH CONST_9 C4C C3C C2C C1C 0.000 0.000 0 -CCH var_14 C3C C2C CMC HMC1 19.639 20.000 1 -CCH CONST_10 C3C C2C C1C CHC 180.000 0.000 0 -CCH var_15 C2C C1C CHC C4B 180.000 20.000 1 -CCH var_16 C1C CHC C4B C3B 180.000 20.000 1 -CCH CONST_11 CHC C4B NB FE -30.000 0.000 0 -CCH CONST_12 C4B NB C1B C2B 0.000 0.000 0 -CCH CONST_13 CHC C4B C3B C2B 180.000 0.000 0 -CCH var_17 C4B C3B CAB OBB 145.171 20.000 1 -CCH CONST_14 C4B C3B C2B C1B 0.000 0.000 0 -CCH var_18 C3B C2B CMB HMB1 8.997 20.000 1 -CCH CONST_15 C3B C2B C1B CHB 180.000 0.000 0 -CCH var_19 C2B C1B CHB C4A 180.000 20.000 1 -CCH var_20 C1B CHB C4A C3A 180.000 20.000 1 -CCH CONST_16 CHB C4A NA FE 0.000 0.000 0 -CCH CONST_17 C4A NA C1A C2A 0.000 0.000 0 -CCH CONST_18 CHB C4A C3A C2A 180.000 0.000 0 -CCH var_21 C4A C3A CMA HMA1 179.969 20.000 1 -CCH CONST_19 C4A C3A C2A CAA 180.000 0.000 0 -CCH CONST_20 C3A C2A C1A NA 0.000 0.000 0 -CCH var_22 C2A C1A CHA C4D 180.000 20.000 1 -CCH var_23 C3A C2A CAA CBA -82.988 20.000 2 -CCH var_24 C2A CAA CBA CGA -178.277 20.000 3 -CCH var_25 CAA CBA CGA O2A 94.548 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -CCH chir_01 NC FE C1C C4C negativ -CCH chir_02 ND FE C4D C1D negativ -CCH chir_03 FE NC NA NB cross2 +CCH const_0 CHA C1A NA C4A 180.000 0.0 1 +CCH const_1 CHB C4A NA C1A 180.000 0.0 1 +CCH sp2_sp2_1 NC C1C CHC C4B 0.000 5.0 2 +CCH const_2 CHC C1C C2C CMC 0.000 0.0 1 +CCH sp2_sp2_2 NB C4B CHC C1C 0.000 5.0 2 +CCH const_3 CAB C3B C4B CHC 0.000 0.0 1 +CCH sp2_sp2_3 ND C1D CHD C4C 0.000 5.0 2 +CCH const_4 CHD C1D C2D CMD 0.000 0.0 1 +CCH sp2_sp2_4 NC C4C CHD C1D 0.000 5.0 2 +CCH const_5 CAC C3C C4C CHD 0.000 0.0 1 +CCH sp2_sp3_1 C1A C2A CAA CBA -90.000 20.0 6 +CCH const_6 CAA C2A C3A CMA 0.000 0.0 1 +CCH sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +CCH sp2_sp3_2 C4A C3A CMA HMA1 150.000 20.0 6 +CCH const_7 CHC C4B NB C1B 180.000 0.0 1 +CCH const_8 CHB C1B NB C4B 180.000 0.0 1 +CCH sp2_sp3_3 O1A CGA CBA CAA 120.000 20.0 6 +CCH sp2_sp3_4 C1B C2B CMB HMB1 150.000 20.0 6 +CCH const_9 CMB C2B C3B CAB 0.000 0.0 1 +CCH sp2_sp2_5 C4B C3B CAB OBB 180.000 5.0 2 +CCH sp2_sp3_5 C1C C2C CMC HMC1 150.000 20.0 6 +CCH const_10 CMC C2C C3C CAC 0.000 0.0 1 +CCH const_11 CHC C1C NC C4C 180.000 0.0 1 +CCH const_12 CHD C4C NC C1C 180.000 0.0 1 +CCH sp2_sp2_6 C4C C3C CAC CBC 180.000 5.0 2 +CCH sp2_sp2_7 C3C CAC CBC HBC1 180.000 5.0 2 +CCH sp2_sp3_6 C1D C2D CMD HMD1 150.000 20.0 6 +CCH const_13 CMD C2D C3D CAD 0.000 0.0 1 +CCH sp2_sp3_7 C4D C3D CAD CBD -90.000 20.0 6 +CCH sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +CCH sp2_sp3_8 O1D CGD CBD CAD 120.000 20.0 6 +CCH const_14 CHD C1D ND C4D 180.000 0.0 1 +CCH const_15 CHA C4D ND C1D 180.000 0.0 1 +CCH const_16 CHA C1A C2A CAA 0.000 0.0 1 +CCH sp2_sp2_8 NA C1A CHA C4D 0.000 5.0 2 +CCH sp2_sp2_9 ND C4D CHA C1A 0.000 5.0 2 +CCH const_17 CAD C3D C4D CHA 0.000 0.0 1 +CCH const_18 CHB C1B C2B CMB 0.000 0.0 1 +CCH sp2_sp2_10 NB C1B CHB C4A 0.000 5.0 2 +CCH sp2_sp2_11 NA C4A CHB C1B 0.000 5.0 2 +CCH const_19 CMA C3A C4A CHB 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -CCH plan-1 NA 0.020 -CCH plan-1 FE 0.020 -CCH plan-1 C1A 0.020 -CCH plan-1 C4A 0.020 -CCH plan-1 C2A 0.020 -CCH plan-1 C3A 0.020 -CCH plan-1 CHA 0.020 -CCH plan-1 CHB 0.020 -CCH plan-1 CAA 0.020 -CCH plan-1 CMA 0.020 -CCH plan-1 HHA 0.020 -CCH plan-1 HHB 0.020 -CCH plan-2 NB 0.020 -CCH plan-2 FE 0.020 -CCH plan-2 C1B 0.020 -CCH plan-2 C4B 0.020 -CCH plan-2 C2B 0.020 -CCH plan-2 C3B 0.020 -CCH plan-2 CHB 0.020 -CCH plan-2 CHC 0.020 -CCH plan-2 CMB 0.020 -CCH plan-2 CAB 0.020 -CCH plan-2 HHB 0.020 -CCH plan-2 HHC 0.020 -CCH plan-2 HAB 0.020 -CCH plan-3 CHA 0.020 -CCH plan-3 C1A 0.020 -CCH plan-3 C4D 0.020 -CCH plan-3 HHA 0.020 -CCH plan-4 C4D 0.020 -CCH plan-4 ND 0.020 -CCH plan-4 CHA 0.020 -CCH plan-4 C3D 0.020 -CCH plan-4 C1D 0.020 -CCH plan-4 C2D 0.020 -CCH plan-4 CHD 0.020 -CCH plan-4 CMD 0.020 -CCH plan-4 CAD 0.020 -CCH plan-4 HHA 0.020 -CCH plan-4 HHD 0.020 -CCH plan-5 CHB 0.020 -CCH plan-5 C1B 0.020 -CCH plan-5 C4A 0.020 -CCH plan-5 HHB 0.020 -CCH plan-6 C1C 0.020 -CCH plan-6 NC 0.020 -CCH plan-6 CHC 0.020 -CCH plan-6 C2C 0.020 -CCH plan-6 C4C 0.020 -CCH plan-6 C3C 0.020 -CCH plan-6 CHD 0.020 -CCH plan-6 CMC 0.020 -CCH plan-6 CAC 0.020 -CCH plan-6 HHC 0.020 -CCH plan-6 HHD 0.020 -CCH plan-6 HAC 0.020 -CCH plan-7 CHC 0.020 -CCH plan-7 C1C 0.020 -CCH plan-7 C4B 0.020 -CCH plan-7 HHC 0.020 -CCH plan-8 CHD 0.020 -CCH plan-8 C1D 0.020 -CCH plan-8 C4C 0.020 -CCH plan-8 HHD 0.020 -CCH plan-9 CGA 0.020 -CCH plan-9 CBA 0.020 -CCH plan-9 O1A 0.020 -CCH plan-9 O2A 0.020 -CCH plan-10 CAB 0.020 -CCH plan-10 C3B 0.020 -CCH plan-10 OBB 0.020 -CCH plan-10 HAB 0.020 -CCH plan-11 CAC 0.020 -CCH plan-11 C3C 0.020 -CCH plan-11 CBC 0.020 -CCH plan-11 HAC 0.020 -CCH plan-11 HBC1 0.020 -CCH plan-11 HBC2 0.020 -CCH plan-12 CGD 0.020 -CCH plan-12 CBD 0.020 -CCH plan-12 O1D 0.020 -CCH plan-12 O2D 0.020 +CCH plan-14 FE 0.060 +CCH plan-14 NA 0.060 +CCH plan-14 C1A 0.060 +CCH plan-14 C4A 0.060 +CCH plan-15 FE 0.060 +CCH plan-15 NB 0.060 +CCH plan-15 C1B 0.060 +CCH plan-15 C4B 0.060 +CCH plan-16 FE 0.060 +CCH plan-16 NC 0.060 +CCH plan-16 C1C 0.060 +CCH plan-16 C4C 0.060 +CCH plan-17 FE 0.060 +CCH plan-17 ND 0.060 +CCH plan-17 C4D 0.060 +CCH plan-17 C1D 0.060 +CCH plan-1 C1A 0.020 +CCH plan-1 C2A 0.020 +CCH plan-1 C3A 0.020 +CCH plan-1 C4A 0.020 +CCH plan-1 CAA 0.020 +CCH plan-1 CHA 0.020 +CCH plan-1 CHB 0.020 +CCH plan-1 CMA 0.020 +CCH plan-1 NA 0.020 +CCH plan-2 C1C 0.020 +CCH plan-2 C2C 0.020 +CCH plan-2 C3C 0.020 +CCH plan-2 C4C 0.020 +CCH plan-2 CAC 0.020 +CCH plan-2 CHC 0.020 +CCH plan-2 CHD 0.020 +CCH plan-2 CMC 0.020 +CCH plan-2 NC 0.020 +CCH plan-3 C1B 0.020 +CCH plan-3 C2B 0.020 +CCH plan-3 C3B 0.020 +CCH plan-3 C4B 0.020 +CCH plan-3 CAB 0.020 +CCH plan-3 CHB 0.020 +CCH plan-3 CHC 0.020 +CCH plan-3 CMB 0.020 +CCH plan-3 NB 0.020 +CCH plan-4 C1D 0.020 +CCH plan-4 C2D 0.020 +CCH plan-4 C3D 0.020 +CCH plan-4 C4D 0.020 +CCH plan-4 CAD 0.020 +CCH plan-4 CHA 0.020 +CCH plan-4 CHD 0.020 +CCH plan-4 CMD 0.020 +CCH plan-4 ND 0.020 +CCH plan-5 C1A 0.020 +CCH plan-5 C4D 0.020 +CCH plan-5 CHA 0.020 +CCH plan-5 HHA 0.020 +CCH plan-6 C1B 0.020 +CCH plan-6 C4A 0.020 +CCH plan-6 CHB 0.020 +CCH plan-6 HHB 0.020 +CCH plan-7 C1C 0.020 +CCH plan-7 C4B 0.020 +CCH plan-7 CHC 0.020 +CCH plan-7 HHC 0.020 +CCH plan-8 C1D 0.020 +CCH plan-8 C4C 0.020 +CCH plan-8 CHD 0.020 +CCH plan-8 HHD 0.020 +CCH plan-9 CBA 0.020 +CCH plan-9 CGA 0.020 +CCH plan-9 O1A 0.020 +CCH plan-9 O2A 0.020 +CCH plan-10 C3B 0.020 +CCH plan-10 CAB 0.020 +CCH plan-10 HAB 0.020 +CCH plan-10 OBB 0.020 +CCH plan-11 C3C 0.020 +CCH plan-11 CAC 0.020 +CCH plan-11 CBC 0.020 +CCH plan-11 HAC 0.020 +CCH plan-12 CAC 0.020 +CCH plan-12 CBC 0.020 +CCH plan-12 HBC1 0.020 +CCH plan-12 HBC2 0.020 +CCH plan-13 CBD 0.020 +CCH plan-13 CGD 0.020 +CCH plan-13 O1D 0.020 +CCH plan-13 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CCH ring-1 NA YES +CCH ring-1 C1A YES +CCH ring-1 C4A YES +CCH ring-1 C2A YES +CCH ring-1 C3A YES +CCH ring-2 NC YES +CCH ring-2 C1C YES +CCH ring-2 C4C YES +CCH ring-2 C2C YES +CCH ring-2 C3C YES +CCH ring-3 NB YES +CCH ring-3 C1B YES +CCH ring-3 C4B YES +CCH ring-3 C2B YES +CCH ring-3 C3B YES +CCH ring-4 ND YES +CCH ring-4 C4D YES +CCH ring-4 C1D YES +CCH ring-4 C2D YES +CCH ring-4 C3D YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CCH acedrg 311 'dictionary generator' +CCH 'acedrg_database' 12 'data source' +CCH rdkit 2019.09.1 'Chemoinformatics tool' +CCH servalcat 0.4.93 'optimization tool' +CCH metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CFC.cif b/c/CFC.cif index 17e9ea69b..5460c06c0 100644 --- a/c/CFC.cif +++ b/c/CFC.cif @@ -7,51 +7,52 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CFC CFC '1-CARBOXY-1'-[(DIMETHYLAMINO)-CARBON' NON-POLYMER 33 19 . +CFC CFC "1-CARBOXY-1'-[(DIMETHYLAMINO)-CARBONYL]FERROCENE" NON-POLYMER 32 18 . data_comp_CFC loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CFC O3 O OC -0.500 36.017 -11.739 22.568 -CFC C14 C C 0.000 34.946 -11.327 23.067 -CFC O2 O OC -0.500 34.979 -10.631 24.106 -CFC C6 C CT 0.000 33.702 -11.706 22.396 -CFC FE FE FE 0.000 32.739 -10.609 21.006 -CFC C2 C CH1 0.000 33.468 -8.738 20.999 -CFC H2 H H 0.000 34.055 -8.270 21.802 -CFC C3 C CH1 0.000 32.084 -8.705 20.873 -CFC H3 H H 0.000 31.384 -8.213 21.563 -CFC C4 C CH1 0.000 31.740 -9.406 19.726 -CFC H4 H H 0.000 30.720 -9.568 19.350 -CFC C5 C CH1 0.000 32.911 -9.868 19.136 -CFC H5 H H 0.000 32.979 -10.458 18.211 -CFC C7 C CH1 0.000 32.463 -11.298 22.877 -CFC H7 H H 0.000 32.287 -10.685 23.772 -CFC C8 C CH1 0.000 31.486 -11.808 22.030 -CFC H8 H H 0.000 30.401 -11.668 22.137 -CFC C9 C CH1 0.000 32.121 -12.529 21.026 -CFC H9 H H 0.000 31.627 -13.057 20.199 -CFC C10 C CH1 0.000 33.491 -12.468 21.254 -CFC H10 H H 0.000 34.270 -12.937 20.637 -CFC C1 C CT 0.000 33.980 -9.458 19.924 -CFC C11 C C 0.000 35.360 -9.919 19.482 -CFC O1 O O 0.000 35.436 -11.006 18.829 -CFC N1 N N 0.000 36.433 -9.286 19.895 -CFC C13 C CH3 0.000 36.672 -8.049 20.650 -CFC H133 H H 0.000 36.257 -7.226 20.126 -CFC H132 H H 0.000 36.218 -8.121 21.605 -CFC H131 H H 0.000 37.715 -7.900 20.768 -CFC C12 C CH3 0.000 37.670 -9.992 19.518 -CFC H123 H H 0.000 37.674 -10.961 19.949 -CFC H122 H H 0.000 37.724 -10.079 18.462 -CFC H121 H H 0.000 38.512 -9.450 19.868 +CFC FE FE FE FE 2.00 32.799 -10.689 21.027 +CFC C1 C1 C CR5 -1 33.923 -9.454 19.860 +CFC C2 C2 C CR15 0 33.641 -8.839 21.095 +CFC C3 C3 C CR15 0 32.245 -8.744 21.239 +CFC C4 C4 C CR15 0 31.654 -9.295 20.084 +CFC C5 C5 C CR15 0 32.690 -9.728 19.238 +CFC C6 C6 C CR5 -1 33.570 -11.788 22.555 +CFC C7 C7 C CR15 0 32.177 -11.695 22.681 +CFC C8 C8 C CR15 0 31.591 -12.251 21.527 +CFC C9 C9 C CR15 0 32.635 -12.690 20.684 +CFC C10 C10 C CR15 0 33.855 -12.400 21.327 +CFC O1 O1 O O 0 35.146 -10.533 18.283 +CFC O2 O2 O OC -1 34.159 -10.784 24.616 +CFC C11 C11 C C 0 35.247 -9.766 19.246 +CFC O3 O3 O O 0 35.794 -11.471 23.299 +CFC N1 N1 N NH0 0 36.480 -9.370 19.658 +CFC C12 C12 C CH3 0 37.661 -10.213 19.429 +CFC C13 C13 C CH3 0 36.769 -8.039 20.204 +CFC C14 C14 C C 0 34.578 -11.314 23.561 +CFC H2 H2 H H 0 34.275 -8.550 21.728 +CFC H3 H3 H H 0 31.787 -8.380 21.976 +CFC H4 H4 H H 0 30.732 -9.362 19.911 +CFC H5 H5 H H 0 32.576 -10.133 18.394 +CFC H7 H7 H H 0 31.718 -11.322 23.416 +CFC H8 H8 H H 0 30.669 -12.318 21.350 +CFC H9 H9 H H 0 32.534 -13.102 19.844 +CFC H10 H10 H H 0 34.718 -12.584 20.994 +CFC H121 H121 H H 0 37.391 -11.139 19.297 +CFC H122 H122 H H 0 38.260 -10.165 20.198 +CFC H123 H123 H H 0 38.132 -9.901 18.635 +CFC H131 H131 H H 0 35.983 -7.472 20.126 +CFC H132 H132 H H 0 37.505 -7.629 19.712 +CFC H133 H133 H H 0 37.014 -8.119 21.144 loop_ _chem_comp_tree.comp_id @@ -59,101 +60,139 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -CFC O3 n/a C14 START -CFC C14 O3 C6 . -CFC O2 C14 . . -CFC C6 C14 FE . -CFC FE C6 C1 . -CFC C2 FE H2 . -CFC H2 C2 . . -CFC C3 FE H3 . -CFC H3 C3 . . -CFC C4 FE H4 . -CFC H4 C4 . . -CFC C5 FE H5 . -CFC H5 C5 . . -CFC C7 FE H7 . -CFC H7 C7 . . -CFC C8 FE H8 . -CFC H8 C8 . . -CFC C9 FE H9 . -CFC H9 C9 . . -CFC C10 FE H10 . -CFC H10 C10 . . -CFC C1 FE C11 . -CFC C11 C1 N1 . -CFC O1 C11 . . -CFC N1 C11 C12 . -CFC C13 N1 H131 . -CFC H133 C13 . . -CFC H132 C13 . . -CFC H131 C13 . . -CFC C12 N1 H121 . -CFC H123 C12 . . -CFC H122 C12 . . -CFC H121 C12 . END -CFC C1 C2 . ADD -CFC C1 C5 . ADD -CFC C2 C3 . ADD -CFC C3 C4 . ADD -CFC C4 C5 . ADD -CFC C6 C7 . ADD -CFC C6 C10 . ADD -CFC C7 C8 . ADD -CFC C8 C9 . ADD -CFC C9 C10 . ADD +CFC O3 n/a C14 START +CFC C14 O3 C6 . +CFC O2 C14 . . +CFC C6 C14 FE . +CFC FE C6 C1 . +CFC C2 FE H2 . +CFC H2 C2 . . +CFC C3 FE H3 . +CFC H3 C3 . . +CFC C4 FE H4 . +CFC H4 C4 . . +CFC C5 FE H5 . +CFC H5 C5 . . +CFC C7 FE H7 . +CFC H7 C7 . . +CFC C8 FE H8 . +CFC H8 C8 . . +CFC C9 FE H9 . +CFC H9 C9 . . +CFC C10 FE H10 . +CFC H10 C10 . . +CFC C1 FE C11 . +CFC C11 C1 N1 . +CFC O1 C11 . . +CFC N1 C11 C12 . +CFC C13 N1 H131 . +CFC H133 C13 . . +CFC H132 C13 . . +CFC H131 C13 . . +CFC C12 N1 H121 . +CFC H123 C12 . . +CFC H122 C12 . . +CFC H121 C12 . END +CFC C1 C2 . ADD +CFC C1 C5 . ADD +CFC C2 C3 . ADD +CFC C3 C4 . ADD +CFC C4 C5 . ADD +CFC C6 C7 . ADD +CFC C6 C10 . ADD +CFC C7 C8 . ADD +CFC C8 C9 . ADD +CFC C9 C10 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CFC C1 C[5a](C[5a]C[5a]H)2(CNO){2|H<1>} +CFC C2 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +CFC C3 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +CFC C4 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +CFC C5 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +CFC C6 C[5a](C[5a]C[5a]H)2(COO){2|H<1>} +CFC C7 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +CFC C8 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +CFC C9 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +CFC C10 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +CFC O1 O(CC[5a]N) +CFC O2 O(CC[5a]O) +CFC C11 C(C[5a]C[5a]2)(NCC)(O) +CFC O3 O(CC[5a]O) +CFC N1 N(CC[5a]O)(CH3)2 +CFC C12 C(NCC)(H)3 +CFC C13 C(NCC)(H)3 +CFC C14 C(C[5a]C[5a]2)(O)2 +CFC H2 H(C[5a]C[5a]2) +CFC H3 H(C[5a]C[5a]2) +CFC H4 H(C[5a]C[5a]2) +CFC H5 H(C[5a]C[5a]2) +CFC H7 H(C[5a]C[5a]2) +CFC H8 H(C[5a]C[5a]2) +CFC H9 H(C[5a]C[5a]2) +CFC H10 H(C[5a]C[5a]2) +CFC H121 H(CHHN) +CFC H122 H(CHHN) +CFC H123 H(CHHN) +CFC H131 H(CHHN) +CFC H132 H(CHHN) +CFC H133 H(CHHN) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CFC C1 C2 single 1.524 0.020 1.524 0.020 -CFC C1 C5 single 1.524 0.020 1.524 0.020 -CFC C11 C1 single 1.507 0.020 1.507 0.020 -CFC C1 FE single 1.997 0.020 1.997 0.020 -CFC C2 C3 single 1.524 0.020 1.524 0.020 -CFC C2 FE single 2.000 0.020 2.000 0.020 -CFC H2 C2 single 1.089 0.010 0.989 0.005 -CFC C3 C4 single 1.524 0.020 1.524 0.020 -CFC C3 FE single 2.000 0.020 2.000 0.020 -CFC H3 C3 single 1.089 0.010 0.989 0.005 -CFC C4 C5 single 1.524 0.020 1.524 0.020 -CFC C4 FE single 2.000 0.020 2.000 0.020 -CFC H4 C4 single 1.089 0.010 0.989 0.005 -CFC C5 FE single 2.000 0.020 2.000 0.020 -CFC H5 C5 single 1.089 0.010 0.989 0.005 -CFC C6 C7 single 1.524 0.020 1.524 0.020 -CFC C6 C10 single 1.524 0.020 1.524 0.020 -CFC FE C6 single 1.997 0.020 1.997 0.020 -CFC C6 C14 single 1.507 0.020 1.507 0.020 -CFC C7 C8 single 1.524 0.020 1.524 0.020 -CFC C7 FE single 2.000 0.020 2.000 0.020 -CFC H7 C7 single 1.089 0.010 0.989 0.005 -CFC C8 C9 single 1.524 0.020 1.524 0.020 -CFC C8 FE single 2.000 0.020 2.000 0.020 -CFC H8 C8 single 1.089 0.010 0.989 0.005 -CFC C9 C10 single 1.524 0.020 1.524 0.020 -CFC C9 FE single 2.000 0.020 2.000 0.020 -CFC H9 C9 single 1.089 0.010 0.989 0.005 -CFC C10 FE single 2.000 0.020 2.000 0.020 -CFC H10 C10 single 1.089 0.010 0.989 0.005 -CFC O1 C11 double 1.220 0.020 1.220 0.020 -CFC O2 C14 deloc 1.250 0.020 1.250 0.020 -CFC N1 C11 single 1.330 0.020 1.330 0.020 -CFC C14 O3 deloc 1.250 0.020 1.250 0.020 -CFC C12 N1 single 1.455 0.020 1.455 0.020 -CFC C13 N1 single 1.455 0.020 1.455 0.020 -CFC H121 C12 single 1.089 0.010 0.989 0.005 -CFC H122 C12 single 1.089 0.010 0.989 0.005 -CFC H123 C12 single 1.089 0.010 0.989 0.005 -CFC H131 C13 single 1.089 0.010 0.989 0.005 -CFC H132 C13 single 1.089 0.010 0.989 0.005 -CFC H133 C13 single 1.089 0.010 0.989 0.005 +CFC C1 FE SINGLE n 2.04 0.02 2.04 0.02 +CFC C2 FE SINGLE n 2.04 0.02 2.04 0.02 +CFC C3 FE SINGLE n 2.04 0.02 2.04 0.02 +CFC C4 FE SINGLE n 2.04 0.02 2.04 0.02 +CFC C5 FE SINGLE n 2.04 0.02 2.04 0.02 +CFC C6 FE SINGLE n 2.04 0.02 2.04 0.02 +CFC C7 FE SINGLE n 2.04 0.02 2.04 0.02 +CFC C8 FE SINGLE n 2.04 0.02 2.04 0.02 +CFC C9 FE SINGLE n 2.04 0.02 2.04 0.02 +CFC C10 FE SINGLE n 2.04 0.02 2.04 0.02 +CFC C1 C2 SINGLE y 1.391 0.0160 1.391 0.0160 +CFC C1 C5 SINGLE y 1.391 0.0160 1.391 0.0160 +CFC C1 C11 SINGLE n 1.476 0.0126 1.476 0.0126 +CFC C2 C3 DOUBLE y 1.404 0.0200 1.404 0.0200 +CFC C3 C4 SINGLE y 1.411 0.0182 1.411 0.0182 +CFC C4 C5 DOUBLE y 1.404 0.0200 1.404 0.0200 +CFC C6 C7 SINGLE y 1.391 0.0160 1.391 0.0160 +CFC C6 C10 SINGLE y 1.391 0.0160 1.391 0.0160 +CFC C6 C14 SINGLE n 1.494 0.0200 1.494 0.0200 +CFC C7 C8 DOUBLE y 1.404 0.0200 1.404 0.0200 +CFC C8 C9 SINGLE y 1.411 0.0182 1.411 0.0182 +CFC C9 C10 DOUBLE y 1.404 0.0200 1.404 0.0200 +CFC O1 C11 DOUBLE n 1.231 0.0100 1.231 0.0100 +CFC O2 C14 SINGLE n 1.252 0.0174 1.252 0.0174 +CFC C11 N1 SINGLE n 1.343 0.0111 1.343 0.0111 +CFC O3 C14 DOUBLE n 1.252 0.0174 1.252 0.0174 +CFC N1 C12 SINGLE n 1.459 0.0100 1.459 0.0100 +CFC N1 C13 SINGLE n 1.459 0.0100 1.459 0.0100 +CFC C2 H2 SINGLE n 1.085 0.0150 0.943 0.0157 +CFC C3 H3 SINGLE n 1.085 0.0150 0.941 0.0156 +CFC C4 H4 SINGLE n 1.085 0.0150 0.941 0.0156 +CFC C5 H5 SINGLE n 1.085 0.0150 0.943 0.0157 +CFC C7 H7 SINGLE n 1.085 0.0150 0.943 0.0157 +CFC C8 H8 SINGLE n 1.085 0.0150 0.941 0.0156 +CFC C9 H9 SINGLE n 1.085 0.0150 0.941 0.0156 +CFC C10 H10 SINGLE n 1.085 0.0150 0.943 0.0157 +CFC C12 H121 SINGLE n 1.092 0.0100 0.973 0.0189 +CFC C12 H122 SINGLE n 1.092 0.0100 0.973 0.0189 +CFC C12 H123 SINGLE n 1.092 0.0100 0.973 0.0189 +CFC C13 H131 SINGLE n 1.092 0.0100 0.973 0.0189 +CFC C13 H132 SINGLE n 1.092 0.0100 0.973 0.0189 +CFC C13 H133 SINGLE n 1.092 0.0100 0.973 0.0189 loop_ _chem_comp_angle.comp_id @@ -162,132 +201,102 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CFC O3 C14 O2 123.000 3.000 -CFC O3 C14 C6 118.500 3.000 -CFC O2 C14 C6 118.500 3.000 -CFC C14 C6 FE 109.500 3.000 -CFC C14 C6 C7 109.470 3.000 -CFC C14 C6 C10 109.470 3.000 -CFC C7 C6 C10 111.000 3.000 -CFC FE C6 C7 67.691 3.000 -CFC FE C6 C10 67.691 3.000 -CFC C6 FE C2 90.000 3.000 -CFC C6 FE C3 90.000 3.000 -CFC C6 FE C4 180.000 3.000 -CFC C6 FE C5 90.000 3.000 -CFC C6 FE C7 44.827 3.000 -CFC C6 FE C8 90.000 3.000 -CFC C6 FE C9 90.000 3.000 -CFC C6 FE C10 44.827 3.000 -CFC C6 FE C1 90.000 3.000 -CFC C2 FE C3 44.791 3.000 -CFC C2 FE C4 90.000 3.000 -CFC C3 FE C4 44.791 3.000 -CFC C2 FE C5 90.000 3.000 -CFC C3 FE C5 90.000 3.000 -CFC C4 FE C5 44.791 3.000 -CFC C2 FE C7 90.000 3.000 -CFC C3 FE C7 90.000 3.000 -CFC C4 FE C7 90.000 3.000 -CFC C5 FE C7 180.000 3.000 -CFC C2 FE C8 90.000 3.000 -CFC C3 FE C8 90.000 3.000 -CFC C4 FE C8 90.000 3.000 -CFC C5 FE C8 90.000 3.000 -CFC C7 FE C8 44.791 3.000 -CFC C2 FE C9 180.000 3.000 -CFC C3 FE C9 90.000 3.000 -CFC C4 FE C9 90.000 3.000 -CFC C5 FE C9 90.000 3.000 -CFC C7 FE C9 90.000 3.000 -CFC C8 FE C9 44.791 3.000 -CFC C2 FE C10 90.000 3.000 -CFC C3 FE C10 180.000 3.000 -CFC C4 FE C10 90.000 3.000 -CFC C5 FE C10 90.000 3.000 -CFC C7 FE C10 90.000 3.000 -CFC C8 FE C10 90.000 3.000 -CFC C9 FE C10 44.791 3.000 -CFC C2 FE C1 44.827 3.000 -CFC C3 FE C1 90.000 3.000 -CFC C4 FE C1 90.000 3.000 -CFC C5 FE C1 44.827 3.000 -CFC C7 FE C1 90.000 3.000 -CFC C8 FE C1 180.000 3.000 -CFC C9 FE C1 90.000 3.000 -CFC C10 FE C1 90.000 3.000 -CFC FE C2 H2 109.500 3.000 -CFC FE C2 C1 67.482 3.000 -CFC FE C2 C3 67.604 3.000 -CFC C1 C2 C3 111.000 3.000 -CFC H2 C2 C1 108.340 3.000 -CFC H2 C2 C3 108.340 3.000 -CFC FE C3 H3 109.500 3.000 -CFC FE C3 C2 67.604 3.000 -CFC FE C3 C4 67.604 3.000 -CFC C2 C3 C4 111.000 3.000 -CFC H3 C3 C2 108.340 3.000 -CFC H3 C3 C4 108.340 3.000 -CFC FE C4 H4 109.500 3.000 -CFC FE C4 C3 67.604 3.000 -CFC FE C4 C5 67.604 3.000 -CFC C3 C4 C5 111.000 3.000 -CFC H4 C4 C3 108.340 3.000 -CFC H4 C4 C5 108.340 3.000 -CFC FE C5 H5 109.500 3.000 -CFC FE C5 C1 67.482 3.000 -CFC FE C5 C4 67.604 3.000 -CFC C1 C5 C4 111.000 3.000 -CFC H5 C5 C1 108.340 3.000 -CFC H5 C5 C4 108.340 3.000 -CFC FE C7 H7 109.500 3.000 -CFC FE C7 C6 67.482 3.000 -CFC FE C7 C8 67.604 3.000 -CFC C6 C7 C8 111.000 3.000 -CFC H7 C7 C6 108.340 3.000 -CFC H7 C7 C8 108.340 3.000 -CFC FE C8 H8 109.500 3.000 -CFC FE C8 C7 67.604 3.000 -CFC FE C8 C9 67.604 3.000 -CFC C7 C8 C9 111.000 3.000 -CFC H8 C8 C7 108.340 3.000 -CFC H8 C8 C9 108.340 3.000 -CFC FE C9 H9 109.500 3.000 -CFC FE C9 C8 67.604 3.000 -CFC FE C9 C10 67.604 3.000 -CFC C8 C9 C10 111.000 3.000 -CFC H9 C9 C8 108.340 3.000 -CFC H9 C9 C10 108.340 3.000 -CFC FE C10 H10 109.500 3.000 -CFC FE C10 C6 67.482 3.000 -CFC FE C10 C9 67.604 3.000 -CFC C6 C10 C9 111.000 3.000 -CFC H10 C10 C6 108.340 3.000 -CFC H10 C10 C9 108.340 3.000 -CFC FE C1 C11 109.500 3.000 -CFC FE C1 C2 67.691 3.000 -CFC FE C1 C5 67.691 3.000 -CFC C2 C1 C5 111.000 3.000 -CFC C11 C1 C2 109.470 3.000 -CFC C11 C1 C5 109.470 3.000 -CFC C1 C11 O1 120.500 3.000 -CFC C1 C11 N1 116.500 3.000 -CFC O1 C11 N1 123.000 3.000 -CFC C11 N1 C13 127.000 3.000 -CFC C11 N1 C12 127.000 3.000 -CFC C13 N1 C12 120.000 3.000 -CFC N1 C13 H133 109.470 3.000 -CFC N1 C13 H132 109.470 3.000 -CFC N1 C13 H131 109.470 3.000 -CFC H133 C13 H132 109.470 3.000 -CFC H133 C13 H131 109.470 3.000 -CFC H132 C13 H131 109.470 3.000 -CFC N1 C12 H123 109.470 3.000 -CFC N1 C12 H122 109.470 3.000 -CFC N1 C12 H121 109.470 3.000 -CFC H123 C12 H122 109.470 3.000 -CFC H123 C12 H121 109.470 3.000 -CFC H122 C12 H121 109.470 3.000 +CFC C2 C1 C5 107.682 2.33 +CFC C2 C1 C11 126.159 3.00 +CFC C5 C1 C11 126.159 3.00 +CFC C1 C2 C3 108.153 1.50 +CFC C1 C2 H2 125.505 3.00 +CFC C3 C2 H2 126.343 2.30 +CFC C2 C3 C4 108.006 1.50 +CFC C2 C3 H3 125.997 2.30 +CFC C4 C3 H3 125.997 2.30 +CFC C3 C4 C5 108.006 1.50 +CFC C3 C4 H4 125.997 2.30 +CFC C5 C4 H4 125.997 2.30 +CFC C1 C5 C4 108.153 1.50 +CFC C1 C5 H5 125.505 3.00 +CFC C4 C5 H5 126.343 2.30 +CFC C7 C6 C10 107.682 2.33 +CFC C7 C6 C14 126.159 3.00 +CFC C10 C6 C14 126.159 3.00 +CFC C6 C7 C8 108.153 1.50 +CFC C6 C7 H7 125.505 3.00 +CFC C8 C7 H7 126.343 2.30 +CFC C7 C8 C9 108.006 1.50 +CFC C7 C8 H8 125.997 2.30 +CFC C9 C8 H8 125.997 2.30 +CFC C8 C9 C10 108.006 1.50 +CFC C8 C9 H9 125.997 2.30 +CFC C10 C9 H9 125.997 2.30 +CFC C6 C10 C9 108.153 1.50 +CFC C6 C10 H10 125.505 3.00 +CFC C9 C10 H10 126.343 2.30 +CFC C1 C11 O1 119.304 3.00 +CFC C1 C11 N1 120.409 3.00 +CFC O1 C11 N1 120.288 1.50 +CFC C11 N1 C12 121.819 3.00 +CFC C11 N1 C13 121.819 3.00 +CFC C12 N1 C13 116.363 1.50 +CFC N1 C12 H121 109.478 1.50 +CFC N1 C12 H122 109.478 1.50 +CFC N1 C12 H123 109.478 1.50 +CFC H121 C12 H122 109.430 1.62 +CFC H121 C12 H123 109.430 1.62 +CFC H122 C12 H123 109.430 1.62 +CFC N1 C13 H131 109.478 1.50 +CFC N1 C13 H132 109.478 1.50 +CFC N1 C13 H133 109.478 1.50 +CFC H131 C13 H132 109.430 1.62 +CFC H131 C13 H133 109.430 1.62 +CFC H132 C13 H133 109.430 1.62 +CFC C6 C14 O2 117.944 1.50 +CFC C6 C14 O3 117.942 1.50 +CFC O2 C14 O3 124.111 2.64 +CFC C9 FE C10 40.58 0.82 +CFC C9 FE C1 123.33 5.72 +CFC C9 FE C2 158.84 7.53 +CFC C9 FE C3 158.84 7.53 +CFC C9 FE C4 123.33 5.72 +CFC C9 FE C5 108.27 2.55 +CFC C9 FE C6 68.25 0.89 +CFC C9 FE C7 68.25 0.89 +CFC C9 FE C8 40.58 0.82 +CFC C10 FE C1 108.27 2.55 +CFC C10 FE C2 123.33 5.72 +CFC C10 FE C3 158.84 7.53 +CFC C10 FE C4 158.84 7.53 +CFC C10 FE C5 123.33 5.72 +CFC C10 FE C6 40.58 0.82 +CFC C10 FE C7 68.25 0.89 +CFC C10 FE C8 68.25 0.89 +CFC C1 FE C2 40.58 0.82 +CFC C1 FE C3 68.25 0.89 +CFC C1 FE C4 68.25 0.89 +CFC C1 FE C5 40.58 0.82 +CFC C1 FE C6 123.33 5.72 +CFC C1 FE C7 158.84 7.53 +CFC C1 FE C8 158.84 7.53 +CFC C2 FE C3 40.58 0.82 +CFC C2 FE C4 68.25 0.89 +CFC C2 FE C5 68.25 0.89 +CFC C2 FE C6 108.27 2.55 +CFC C2 FE C7 123.33 5.72 +CFC C2 FE C8 158.84 7.53 +CFC C3 FE C4 40.58 0.82 +CFC C3 FE C5 68.25 0.89 +CFC C3 FE C6 123.33 5.72 +CFC C3 FE C7 108.27 2.55 +CFC C3 FE C8 123.33 5.72 +CFC C4 FE C5 40.58 0.82 +CFC C4 FE C6 158.84 7.53 +CFC C4 FE C7 123.33 5.72 +CFC C4 FE C8 108.27 2.55 +CFC C5 FE C6 158.84 7.53 +CFC C5 FE C7 158.84 7.53 +CFC C5 FE C8 123.33 5.72 +CFC C6 FE C7 40.58 0.82 +CFC C6 FE C8 68.25 0.89 +CFC C7 FE C8 40.58 0.82 loop_ _chem_comp_tor.comp_id @@ -299,55 +308,83 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CFC var_1 O3 C14 C6 FE -93.638 20.000 1 -CFC var_2 C14 C6 C7 FE 120.022 20.000 1 -CFC var_3 C14 C6 C10 FE -120.227 20.000 1 -CFC var_4 C14 C6 FE C1 29.564 20.000 1 -CFC var_5 C6 FE C2 C1 102.521 20.000 1 -CFC var_6 C6 FE C3 C2 62.753 20.000 1 -CFC var_7 C6 FE C4 C3 -48.449 20.000 1 -CFC var_8 C6 FE C5 C1 -55.764 20.000 1 -CFC var_9 C6 FE C8 C7 37.765 20.000 1 -CFC var_10 C6 FE C9 C8 81.470 20.000 1 -CFC var_11 C6 FE C1 C11 38.067 20.000 1 -CFC var_12 FE C1 C11 N1 -117.778 20.000 1 -CFC CONST_1 C1 C11 N1 C12 180.000 0.000 0 -CFC var_13 C11 N1 C13 H131 -179.939 20.000 1 -CFC var_14 C11 N1 C12 H121 179.953 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -CFC chir_01 C1 C2 C5 C11 positiv -CFC chir_02 C2 C1 C3 FE negativ -CFC chir_03 C3 C2 C4 FE negativ -CFC chir_04 C4 C3 C5 FE negativ -CFC chir_05 C5 C1 C4 FE positiv -CFC chir_06 C6 C7 C10 FE negativ -CFC chir_07 C7 C6 C8 FE positiv -CFC chir_08 C8 C7 C9 FE positiv -CFC chir_09 C9 C8 C10 FE positiv -CFC chir_10 C10 C6 C9 FE negativ +CFC const_0 C11 C1 C2 C3 180.000 0.0 1 +CFC sp2_sp2_1 C2 C1 C11 O1 0.000 5.0 2 +CFC const_1 C11 C1 C5 C4 180.000 0.0 1 +CFC sp2_sp2_2 O1 C11 N1 C12 0.000 5.0 2 +CFC sp2_sp3_1 C11 N1 C12 H121 0.000 20.0 6 +CFC sp2_sp3_2 C11 N1 C13 H131 0.000 20.0 6 +CFC const_2 C1 C2 C3 C4 0.000 0.0 1 +CFC const_3 C2 C3 C4 C5 0.000 0.0 1 +CFC const_4 C3 C4 C5 C1 0.000 0.0 1 +CFC sp2_sp2_3 O2 C14 C6 C7 180.000 5.0 2 +CFC const_5 C14 C6 C7 C8 180.000 0.0 1 +CFC const_6 C9 C10 C6 C14 180.000 0.0 1 +CFC const_7 C6 C7 C8 C9 0.000 0.0 1 +CFC const_8 C7 C8 C9 C10 0.000 0.0 1 +CFC const_9 C6 C10 C9 C8 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +CFC plan-1 C1 0.020 CFC plan-1 C11 0.020 -CFC plan-1 C1 0.020 -CFC plan-1 O1 0.020 -CFC plan-1 N1 0.020 -CFC plan-2 N1 0.020 -CFC plan-2 C11 0.020 -CFC plan-2 C12 0.020 -CFC plan-2 C13 0.020 -CFC plan-3 C14 0.020 -CFC plan-3 C6 0.020 -CFC plan-3 O2 0.020 -CFC plan-3 O3 0.020 +CFC plan-1 C2 0.020 +CFC plan-1 C3 0.020 +CFC plan-1 C4 0.020 +CFC plan-1 C5 0.020 +CFC plan-1 H2 0.020 +CFC plan-1 H3 0.020 +CFC plan-1 H4 0.020 +CFC plan-1 H5 0.020 +CFC plan-2 C10 0.020 +CFC plan-2 C14 0.020 +CFC plan-2 C6 0.020 +CFC plan-2 C7 0.020 +CFC plan-2 C8 0.020 +CFC plan-2 C9 0.020 +CFC plan-2 H10 0.020 +CFC plan-2 H7 0.020 +CFC plan-2 H8 0.020 +CFC plan-2 H9 0.020 +CFC plan-3 C1 0.020 +CFC plan-3 C11 0.020 +CFC plan-3 N1 0.020 +CFC plan-3 O1 0.020 +CFC plan-4 C11 0.020 +CFC plan-4 C12 0.020 +CFC plan-4 C13 0.020 +CFC plan-4 N1 0.020 +CFC plan-5 C14 0.020 +CFC plan-5 C6 0.020 +CFC plan-5 O2 0.020 +CFC plan-5 O3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CFC ring-1 C1 YES +CFC ring-1 C2 YES +CFC ring-1 C3 YES +CFC ring-1 C4 YES +CFC ring-1 C5 YES +CFC ring-2 C6 YES +CFC ring-2 C7 YES +CFC ring-2 C8 YES +CFC ring-2 C9 YES +CFC ring-2 C10 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CFC acedrg 311 'dictionary generator' +CFC 'acedrg_database' 12 'data source' +CFC rdkit 2019.09.1 'Chemoinformatics tool' +CFC servalcat 0.4.93 'optimization tool' +CFC metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CFM.cif b/c/CFM.cif index 450a84f7a..35ac15949 100644 --- a/c/CFM.cif +++ b/c/CFM.cif @@ -7,79 +7,36 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CFM CFM 'FE-MO-S CLUSTER ' NON-POLYMER 23 17 . +CFM CFM "FE-MO-S CLUSTER" NON-POLYMER 9 0 . data_comp_CFM loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CFM HS4B H H 0.000 91.787 -25.638 42.499 -CFM S4B S ST 0.000 92.941 -25.242 42.314 -CFM FE5 FE FE 0.000 94.937 -26.169 41.906 -CFM S3A S S2 0.000 95.286 -28.364 42.276 -CFM FE7 FE FE 0.000 94.420 -24.066 43.420 -CFM S5 S S2 0.000 94.112 -23.751 45.541 -CFM FE3 FE FE 0.000 95.894 -25.046 45.327 -CFM S4A S ST 0.000 95.858 -27.131 46.008 -CFM HS4A H H 0.000 95.182 -27.814 46.782 -CFM FE4 FE FE 0.000 96.413 -27.180 43.799 -CFM S2A S ST 0.000 97.943 -24.367 45.730 -CFM HS2A H H 0.000 98.452 -23.452 46.382 -CFM FE1 FE FE 0.000 98.001 -26.535 45.807 -CFM MO1 MO MO 0.000 94.034 -23.875 40.793 -CFM S1B S ST 0.000 95.779 -25.238 40.017 -CFM HS1B H H 0.000 96.226 -25.619 38.933 -CFM S3B S ST 0.000 95.088 -22.325 42.191 -CFM HS3B H H 0.000 95.145 -21.098 42.308 -CFM FE6 FE FE 0.000 96.511 -24.014 41.831 -CFM S2B S S2 0.000 98.609 -23.670 42.057 -CFM FE2 FE FE 0.000 98.030 -25.022 43.664 -CFM S1A S ST 0.000 98.674 -27.188 43.732 -CFM HS1A H H 0.000 99.566 -27.886 43.244 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -CFM HS4B n/a S4B START -CFM S4B HS4B MO1 . -CFM FE5 S4B S3A . -CFM S3A FE5 . . -CFM FE7 S4B S5 . -CFM S5 FE7 FE3 . -CFM FE3 S5 S2A . -CFM S4A FE3 FE4 . -CFM HS4A S4A . . -CFM FE4 S4A . . -CFM S2A FE3 FE1 . -CFM HS2A S2A . . -CFM FE1 S2A . . -CFM MO1 S4B S3B . -CFM S1B MO1 HS1B . -CFM HS1B S1B . . -CFM S3B MO1 FE6 . -CFM HS3B S3B . . -CFM FE6 S3B S2B . -CFM S2B FE6 FE2 . -CFM FE2 S2B S1A . -CFM S1A FE2 HS1A . -CFM HS1A S1A . END -CFM FE1 S1A . ADD -CFM FE1 S4A . ADD -CFM FE2 S2A . ADD -CFM FE4 S1A . ADD -CFM FE4 S3A . ADD -CFM FE5 S1B . ADD -CFM FE6 S1B . ADD -CFM FE7 S3B . ADD +CFM FE1 FE1 FE FE 0.00 97.857 -26.491 45.592 +CFM FE2 FE2 FE FE 0.00 98.383 -25.110 43.869 +CFM FE3 FE3 FE FE 0.00 96.039 -25.146 45.732 +CFM FE4 FE4 FE FE 0.00 96.599 -27.514 44.001 +CFM FE5 FE5 FE FE 0.00 94.821 -26.243 41.777 +CFM FE6 FE6 FE FE 0.00 96.556 -23.922 41.658 +CFM FE7 FE7 FE FE 0.00 94.279 -23.952 43.452 +CFM MO1 MO1 MO MO 0.00 93.872 -23.783 40.597 +CFM S1A S1A S S -2.00 98.856 -27.336 43.706 +CFM S4A S4A S S -2.00 95.813 -27.379 46.140 +CFM S3A S3A S S -2.00 95.277 -28.460 42.331 +CFM S2A S2A S S -2.00 98.126 -24.253 45.968 +CFM S1B S1B S S -2.00 95.847 -25.289 40.010 +CFM S2B S2B S S -2.00 98.836 -23.689 42.078 +CFM S3B S3B S S -2.00 95.131 -22.267 42.219 +CFM S4B S4B S S -2.00 92.851 -25.317 42.364 +CFM S5 S5 S S -2.00 94.167 -23.759 45.771 loop_ _chem_comp_bond.comp_id @@ -90,36 +47,41 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CFM FE1 S1A single 2.135 0.020 2.135 0.020 -CFM FE1 S4A single 2.135 0.020 2.135 0.020 -CFM FE1 S2A single 2.135 0.020 2.135 0.020 -CFM S1A FE2 single 2.135 0.020 2.135 0.020 -CFM FE2 S2A single 2.135 0.020 2.135 0.020 -CFM FE2 S2B single 2.235 0.020 2.235 0.020 -CFM S4A FE3 single 2.135 0.020 2.135 0.020 -CFM S2A FE3 single 2.135 0.020 2.135 0.020 -CFM FE3 S5 single 2.235 0.020 2.235 0.020 -CFM FE4 S1A single 2.135 0.020 2.135 0.020 -CFM FE4 S4A single 2.135 0.020 2.135 0.020 -CFM FE4 S3A single 2.235 0.020 2.235 0.020 -CFM S3A FE5 single 2.235 0.020 2.235 0.020 -CFM FE5 S1B single 2.135 0.020 2.135 0.020 -CFM FE5 S4B single 2.135 0.020 2.135 0.020 -CFM FE6 S1B single 2.135 0.020 2.135 0.020 -CFM S2B FE6 single 2.235 0.020 2.235 0.020 -CFM FE6 S3B single 2.135 0.020 2.135 0.020 -CFM FE7 S3B single 2.135 0.020 2.135 0.020 -CFM FE7 S4B single 2.135 0.020 2.135 0.020 -CFM S5 FE7 single 2.235 0.020 2.235 0.020 -CFM S1B MO1 single 2.225 0.020 2.225 0.020 -CFM S3B MO1 single 2.225 0.020 2.225 0.020 -CFM MO1 S4B single 2.225 0.020 2.225 0.020 -CFM HS1A S1A single 1.338 0.010 1.171 0.208 -CFM HS4A S4A single 1.338 0.010 1.171 0.208 -CFM HS2A S2A single 1.338 0.010 1.171 0.208 -CFM HS1B S1B single 1.338 0.010 1.171 0.208 -CFM HS3B S3B single 1.338 0.010 1.171 0.208 -CFM S4B HS4B single 1.338 0.010 1.171 0.208 +CFM FE1 S1A SING 2.28 0.04 2.28 0.04 +CFM FE1 S4A SING 2.28 0.04 2.28 0.04 +CFM FE1 S2A SING 2.27 0.04 2.27 0.04 +CFM FE2 S1A SING 2.33 0.1 2.33 0.1 +CFM FE2 S2A SING 2.33 0.1 2.33 0.1 +CFM FE2 S2B SING 2.33 0.1 2.33 0.1 +CFM FE3 S4A SING 2.33 0.1 2.33 0.1 +CFM FE3 S2A SING 2.33 0.1 2.33 0.1 +CFM FE3 S5 SING 2.33 0.1 2.33 0.1 +CFM FE4 S1A SING 2.33 0.1 2.33 0.1 +CFM FE4 S4A SING 2.33 0.1 2.33 0.1 +CFM FE4 S3A SING 2.33 0.1 2.33 0.1 +CFM FE5 S3A SING 2.33 0.1 2.33 0.1 +CFM FE5 S1B SING 2.33 0.1 2.33 0.1 +CFM FE5 S4B SING 2.33 0.1 2.33 0.1 +CFM FE6 S1B SING 2.33 0.1 2.33 0.1 +CFM FE6 S2B SING 2.33 0.1 2.33 0.1 +CFM FE6 S3B SING 2.33 0.1 2.33 0.1 +CFM FE7 S3B SING 2.33 0.1 2.33 0.1 +CFM FE7 S4B SING 2.33 0.1 2.33 0.1 +CFM FE7 S5 SING 2.33 0.1 2.33 0.1 +CFM MO1 S1B SING 2.42 0.1 2.42 0.1 +CFM MO1 S3B SING 2.42 0.1 2.42 0.1 +CFM MO1 S4B SING 2.42 0.1 2.42 0.1 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CFM acedrg 311 'dictionary generator' +CFM 'acedrg_database' 12 'data source' +CFM rdkit 2019.09.1 'Chemoinformatics tool' +CFM metalCoord 0.1.63 'metal coordination analysis' +CFM servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -128,124 +90,27 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CFM HS4B S4B FE5 109.500 3.000 -CFM HS4B S4B FE7 109.500 3.000 -CFM HS4B S4B MO1 109.500 3.000 -CFM FE5 S4B FE7 109.500 3.000 -CFM FE5 S4B MO1 109.500 3.000 -CFM FE7 S4B MO1 109.500 3.000 -CFM S4B FE5 S3A 90.000 3.000 -CFM S4B FE5 S1B 90.000 3.000 -CFM S3A FE5 S1B 90.000 3.000 -CFM FE5 S3A FE4 70.962 3.000 -CFM S4B FE7 S5 120.000 3.000 -CFM S4B FE7 S3B 120.000 3.000 -CFM S5 FE7 S3B 120.000 3.000 -CFM FE7 S5 FE3 72.889 3.000 -CFM S5 FE3 S4A 90.000 3.000 -CFM S5 FE3 S2A 90.000 3.000 -CFM S4A FE3 S2A 90.000 3.000 -CFM FE3 S4A HS4A 109.500 3.000 -CFM FE3 S4A FE4 109.500 3.000 -CFM FE3 S4A FE1 109.500 3.000 -CFM HS4A S4A FE4 109.500 3.000 -CFM HS4A S4A FE1 109.500 3.000 -CFM FE4 S4A FE1 109.500 3.000 -CFM S4A FE4 S1A 90.000 3.000 -CFM S4A FE4 S3A 90.000 3.000 -CFM S1A FE4 S3A 90.000 3.000 -CFM FE3 S2A HS2A 109.500 3.000 -CFM FE3 S2A FE1 109.500 3.000 -CFM FE3 S2A FE2 109.500 3.000 -CFM HS2A S2A FE1 109.500 3.000 -CFM HS2A S2A FE2 109.500 3.000 -CFM FE1 S2A FE2 109.500 3.000 -CFM S2A FE1 S1A 90.000 3.000 -CFM S2A FE1 S4A 90.000 3.000 -CFM S1A FE1 S4A 90.000 3.000 -CFM S4B MO1 S1B 90.000 3.000 -CFM S4B MO1 S3B 90.000 3.000 -CFM S1B MO1 S3B 90.000 3.000 -CFM MO1 S1B HS1B 109.500 3.000 -CFM MO1 S1B FE5 109.500 3.000 -CFM MO1 S1B FE6 109.500 3.000 -CFM FE5 S1B FE6 109.500 3.000 -CFM HS1B S1B FE5 109.500 3.000 -CFM HS1B S1B FE6 109.500 3.000 -CFM MO1 S3B HS3B 109.500 3.000 -CFM MO1 S3B FE6 109.500 3.000 -CFM MO1 S3B FE7 109.500 3.000 -CFM HS3B S3B FE6 109.500 3.000 -CFM HS3B S3B FE7 109.500 3.000 -CFM FE6 S3B FE7 109.500 3.000 -CFM S3B FE6 S2B 90.000 3.000 -CFM S3B FE6 S1B 90.000 3.000 -CFM S2B FE6 S1B 90.000 3.000 -CFM FE6 S2B FE2 73.579 3.000 -CFM S2B FE2 S1A 90.000 3.000 -CFM S2B FE2 S2A 90.000 3.000 -CFM S1A FE2 S2A 90.000 3.000 -CFM FE2 S1A HS1A 109.500 3.000 -CFM FE2 S1A FE1 109.500 3.000 -CFM FE2 S1A FE4 109.500 3.000 -CFM FE1 S1A FE4 109.500 3.000 -CFM HS1A S1A FE1 109.500 3.000 -CFM HS1A S1A FE4 109.500 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -CFM var_1 HS4B S4B FE5 S3A 175.000 20.000 1 -CFM var_2 S4B FE5 S1B MO1 16.214 20.000 1 -CFM var_3 S4B FE5 S3A FE4 -109.641 20.000 1 -CFM var_4 FE5 S4B FE7 S3B 0.000 20.000 1 -CFM var_5 FE6 S3B FE7 S4B 0.000 20.000 1 -CFM var_6 FE3 S5 FE7 S4B 0.000 20.000 1 -CFM var_7 FE7 S5 FE3 S2A 108.640 20.000 1 -CFM var_8 S5 FE3 S4A FE4 123.019 20.000 1 -CFM var_9 FE3 S4A FE4 S1A 93.434 20.000 1 -CFM var_10 S4A FE4 S1A FE2 -91.080 20.000 1 -CFM var_11 S4A FE4 S3A FE5 110.747 20.000 1 -CFM var_12 S5 FE3 S2A FE1 160.757 20.000 1 -CFM var_13 FE3 S2A FE1 S1A 95.731 20.000 1 -CFM var_14 S2A FE1 S1A FE2 -15.121 20.000 1 -CFM var_15 S2A FE1 S4A FE3 16.556 20.000 1 -CFM var_16 HS4B S4B MO1 S1B 0.000 20.000 1 -CFM var_17 HS1B S1B MO1 S4B 0.000 20.000 1 -CFM var_18 HS3B S3B MO1 S4B 0.000 20.000 1 -CFM var_19 MO1 S3B FE6 S2B 156.570 20.000 1 -CFM var_20 S3B FE6 S1B MO1 -16.179 20.000 1 -CFM var_21 S3B FE6 S2B FE2 112.288 20.000 1 -CFM var_22 FE6 S2B FE2 S1A 110.426 20.000 1 -CFM var_23 S2B FE2 S2A FE3 120.970 20.000 1 -CFM var_24 S2B FE2 S1A FE1 161.455 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -CFM chir_01 S1A FE1 FE2 FE4 positiv . . . . . -CFM chir_02 S4A FE1 FE3 FE4 negativ . . . . . -CFM chir_03 S2A FE1 FE2 FE3 negativ . . . . . -CFM chir_04 S1B FE5 FE6 MO1 positiv . . . . . -CFM chir_05 S3B FE6 FE7 MO1 positiv . . . . . -CFM chir_06 S4B FE5 FE7 MO1 negativ . . . . . -CFM chir_07 FE1 S2A S1A S4A both . . . . . -CFM chir_08 FE7 . . S4B cross3 S5 S3B . . . -CFM chir_09 MO1 S4B . S1B cross4 S3B . . . . +CFM S1A FE1 S2A 109.5 7.61 +CFM S1A FE1 S4A 109.5 7.61 +CFM S2A FE1 S4A 109.5 7.61 +CFM S2B FE2 S1A 120.0 5.0 +CFM S2B FE2 S2A 120.0 5.0 +CFM S1A FE2 S2A 120.0 5.0 +CFM S2A FE3 S5 120.0 5.0 +CFM S2A FE3 S4A 120.0 5.0 +CFM S5 FE3 S4A 120.0 5.0 +CFM S1A FE4 S3A 120.0 5.0 +CFM S1A FE4 S4A 120.0 5.0 +CFM S3A FE4 S4A 120.0 5.0 +CFM S1B FE5 S4B 120.0 5.0 +CFM S1B FE5 S3A 120.0 5.0 +CFM S4B FE5 S3A 120.0 5.0 +CFM S3B FE6 S1B 120.0 5.0 +CFM S3B FE6 S2B 120.0 5.0 +CFM S1B FE6 S2B 120.0 5.0 +CFM S3B FE7 S4B 120.0 5.0 +CFM S3B FE7 S5 120.0 5.0 +CFM S4B FE7 S5 120.0 5.0 +CFM S3B MO1 S1B 90.0 5.0 +CFM S3B MO1 S4B 90.0 5.0 +CFM S1B MO1 S4B 90.0 5.0 diff --git a/c/CFN.cif b/c/CFN.cif new file mode 100644 index 000000000..1c12348bb --- /dev/null +++ b/c/CFN.cif @@ -0,0 +1,140 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +CFN CFN "FE(7)-MO-S(9)-N CLUSTER" NON-POLYMER 10 0 . + +data_comp_CFN +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +CFN S3A S S -2.00 45.946 4.189 39.790 +CFN FE4 FE FE 0.00 46.460 4.917 37.607 +CFN S1A S S -2.00 46.345 3.070 36.161 +CFN S4A S S -2.00 44.750 6.356 36.882 +CFN FE3 FE FE 0.00 47.073 6.581 36.622 +CFN S2A S S -2.00 47.468 6.122 34.352 +CFN FE7 FE FE 0.00 48.527 6.941 38.151 +CFN S4B S S -2.00 48.188 7.202 40.450 +CFN MO1 MO MO 0.00 50.508 6.282 40.341 +CFN S1B S S -2.00 49.754 3.977 39.742 +CFN FE6 FE FE 0.00 49.389 5.166 37.762 +CFN FE2 FE FE 0.00 47.942 4.791 36.229 +CFN FE1 FE FE 0.00 45.680 5.055 35.257 +CFN FE5 FE FE 0.00 47.919 5.292 39.128 +CFN S2B S S -2.00 50.080 3.835 35.945 +CFN S3B S S -2.00 50.858 6.974 37.966 +CFN S5A S S -2.00 47.656 8.827 37.041 +CFN NX N N -3.00 47.882 5.614 37.580 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +CFN S3A FE4 SING 2.33 0.05 2.33 0.05 +CFN S3A FE5 SING 2.33 0.05 2.33 0.05 +CFN FE4 S1A SING 2.33 0.05 2.33 0.05 +CFN FE4 S4A SING 2.33 0.05 2.33 0.05 +CFN FE4 NX SING 1.68 0.05 1.68 0.05 +CFN S1A FE2 SING 2.33 0.05 2.33 0.05 +CFN S1A FE1 SING 2.28 0.04 2.28 0.04 +CFN S4A FE3 SING 2.33 0.05 2.33 0.05 +CFN S4A FE1 SING 2.28 0.04 2.28 0.04 +CFN FE3 S2A SING 2.33 0.05 2.33 0.05 +CFN FE3 S5A SING 2.33 0.05 2.33 0.05 +CFN FE3 NX SING 1.68 0.05 1.68 0.05 +CFN S2A FE2 SING 2.33 0.05 2.33 0.05 +CFN S2A FE1 SING 2.27 0.04 2.27 0.04 +CFN FE7 S4B SING 2.33 0.05 2.33 0.05 +CFN FE7 S3B SING 2.33 0.05 2.33 0.05 +CFN FE7 S5A SING 2.33 0.05 2.33 0.05 +CFN FE7 NX SING 1.68 0.05 1.68 0.05 +CFN S4B MO1 SING 2.42 0.1 2.42 0.1 +CFN S4B FE5 SING 2.33 0.05 2.33 0.05 +CFN MO1 S1B SING 2.42 0.1 2.42 0.1 +CFN MO1 S3B SING 2.42 0.1 2.42 0.1 +CFN S1B FE6 SING 2.33 0.05 2.33 0.05 +CFN S1B FE5 SING 2.33 0.05 2.33 0.05 +CFN FE6 S2B SING 2.33 0.05 2.33 0.05 +CFN FE6 S3B SING 2.33 0.05 2.33 0.05 +CFN FE6 NX SING 1.68 0.05 1.68 0.05 +CFN FE2 S2B SING 2.33 0.05 2.33 0.05 +CFN FE2 NX SING 1.68 0.05 1.68 0.05 +CFN FE5 NX SING 1.68 0.05 1.68 0.05 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CFN acedrg 311 'dictionary generator' +CFN 'acedrg_database' 12 'data source' +CFN rdkit 2019.09.1 'Chemoinformatics tool' +CFN servalcat 0.4.93 'optimization tool' +CFN metalCoord 0.1.63 'metal coordination analysis' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +CFN S1A FE1 S2A 109.5 7.61 +CFN S1A FE1 S4A 109.5 7.61 +CFN S2A FE1 S4A 109.5 7.61 +CFN S1A FE2 S2A 100.22 4.15 +CFN S1A FE2 NX 117.45 4.59 +CFN S1A FE2 S2B 100.22 4.15 +CFN S2A FE2 NX 117.45 4.59 +CFN S2A FE2 S2B 100.22 4.15 +CFN NX FE2 S2B 117.45 4.59 +CFN S2A FE3 S4A 100.22 4.15 +CFN S2A FE3 S5A 100.22 4.15 +CFN S2A FE3 NX 117.45 4.59 +CFN S4A FE3 S5A 100.22 4.15 +CFN S4A FE3 NX 117.45 4.59 +CFN S5A FE3 NX 117.45 4.59 +CFN S1A FE4 S4A 100.22 4.15 +CFN S1A FE4 NX 117.45 4.59 +CFN S1A FE4 S3A 100.22 4.15 +CFN S4A FE4 NX 117.45 4.59 +CFN S4A FE4 S3A 100.22 4.15 +CFN NX FE4 S3A 117.45 4.59 +CFN S4B FE5 NX 117.45 4.59 +CFN S4B FE5 S3A 100.22 4.15 +CFN S4B FE5 S1B 100.22 4.15 +CFN NX FE5 S3A 117.45 4.59 +CFN NX FE5 S1B 117.45 4.59 +CFN S3A FE5 S1B 100.22 4.15 +CFN NX FE6 S2B 117.45 4.59 +CFN NX FE6 S3B 117.45 4.59 +CFN NX FE6 S1B 117.45 4.59 +CFN S2B FE6 S3B 100.22 4.15 +CFN S2B FE6 S1B 100.22 4.15 +CFN S3B FE6 S1B 100.22 4.15 +CFN S4B FE7 S5A 100.22 4.15 +CFN S4B FE7 NX 117.45 4.59 +CFN S4B FE7 S3B 100.22 4.15 +CFN S5A FE7 NX 117.45 4.59 +CFN S5A FE7 S3B 100.22 4.15 +CFN NX FE7 S3B 117.45 4.59 +CFN S4B MO1 S3B 90.0 5.0 +CFN S4B MO1 S1B 90.0 5.0 +CFN S3B MO1 S1B 90.0 5.0 diff --git a/c/CFO.cif b/c/CFO.cif index 650aeb468..0ae89ce6b 100644 --- a/c/CFO.cif +++ b/c/CFO.cif @@ -7,33 +7,23 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CFO CFO 'CHLORO DIIRON-OXO MOIETY ' NON-POLYMER 4 4 . +CFO CFO "CHLORO DIIRON-OXO MOIETY" NON-POLYMER 2 0 . data_comp_CFO loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CFO FE1 FE FE 0.000 0.000 0.000 0.000 -CFO O O O2 0.000 -1.701 0.000 0.558 -CFO FE2 FE FE 0.000 -2.726 0.000 -0.909 -CFO CL CL CL 0.000 -3.958 0.000 -2.670 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -CFO FE1 n/a O START -CFO O FE1 FE2 . -CFO FE2 O CL . -CFO CL FE2 . END +CFO CL CL CL CL -1.00 18.792 48.086 13.151 +CFO FE2 FE2 FE FE 0.00 19.552 46.010 13.750 +CFO O O O O -2.00 21.143 46.171 12.992 +CFO FE1 FE1 FE FE 0.00 21.919 45.044 11.837 loop_ _chem_comp_bond.comp_id @@ -44,9 +34,20 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CFO CL FE2 single 2.335 0.020 2.335 0.020 -CFO FE2 O single 1.870 0.020 1.870 0.020 -CFO O FE1 single 1.870 0.020 1.870 0.020 +CFO CL FE2 SING 2.29 0.02 2.29 0.02 +CFO FE2 O SING 1.77 0.05 1.77 0.05 +CFO O FE1 SING 1.79 0.01 1.79 0.01 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CFO acedrg 311 'dictionary generator' +CFO 'acedrg_database' 12 'data source' +CFO rdkit 2019.09.1 'Chemoinformatics tool' +CFO metalCoord 0.1.63 'metal coordination analysis' +CFO servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -55,27 +56,4 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CFO FE1 O FE2 120.000 3.000 -CFO O FE2 CL 180.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -CFO var_1 FE1 O FE2 CL 180.000 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -CFO chir_01 FE2 O CL . cross0 +CFO O FE2 CL 95.96 3.47 diff --git a/c/CGO.cif b/c/CGO.cif new file mode 100644 index 000000000..b8a31cd02 --- /dev/null +++ b/c/CGO.cif @@ -0,0 +1,585 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +CGO CGO "sodium 3,3'-(1E,1'E)-biphenyl-4,4'-diylbis(diazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate)" NON-POLYMER 68 46 . + +data_comp_CGO +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +CGO NAA NAA NA NA 1.00 -13.981 -0.302 -20.496 +CGO NAU NAU NA NA 1.00 4.239 -11.065 -18.632 +CGO OAA OAA O OS -1 -12.851 -0.169 -18.474 +CGO CAB CAB C CR16 0 8.864 -8.926 -16.114 +CGO OAC OAC O O 0 -11.785 1.966 -18.845 +CGO SAD SAD S S3 0 -11.597 0.538 -18.665 +CGO OAE OAE O O 0 -10.810 -0.041 -19.740 +CGO CAF CAF C CR16 0 -12.869 1.908 -14.508 +CGO CAG CAG C CR16 0 -12.437 1.476 -15.728 +CGO CAH CAH C CR66 0 -11.184 0.818 -15.881 +CGO CAI CAI C CR6 0 -10.678 0.342 -17.141 +CGO CAJ CAJ C CR16 0 -9.446 -0.292 -17.219 +CGO CAK CAK C CR16 0 -12.085 1.712 -13.370 +CGO CAL CAL C CR16 0 -10.877 1.087 -13.464 +CGO CAM CAM C CR66 0 -10.383 0.620 -14.709 +CGO CAN CAN C CR6 0 -9.091 -0.050 -14.821 +CGO CAO CAO C CR6 0 -8.657 -0.493 -16.093 +CGO NAP NAP N N 0 -7.427 -1.156 -16.353 +CGO NAQ NAQ N N 0 -6.608 -1.396 -15.441 +CGO CAR CAR C CR6 0 -5.361 -2.045 -15.774 +CGO CAS CAS C CR16 0 -4.989 -2.447 -17.051 +CGO CAT CAT C CR16 0 -3.770 -3.060 -17.259 +CGO OAU OAU O OS -1 6.193 -10.146 -19.480 +CGO NAV NAV N NH2 0 -8.259 -0.287 -13.776 +CGO CAW CAW C CR16 0 -4.488 -2.262 -14.722 +CGO CAX CAX C CR16 0 -3.270 -2.875 -14.943 +CGO CAY CAY C CR6 0 -2.855 -3.290 -16.219 +CGO CAZ CAZ C CR6 0 -1.525 -3.965 -16.451 +CGO CBA CBA C CR16 0 -0.561 -4.078 -15.436 +CGO CBB CBB C CR16 0 0.656 -4.699 -15.636 +CGO SBC SBC S S3 0 6.014 -8.718 -19.671 +CGO NBD NBD N NH2 0 4.779 -6.261 -14.375 +CGO OBE OBE O O 0 7.203 -8.074 -20.199 +CGO OBF OBF O O 0 4.839 -8.426 -20.473 +CGO CBG CBG C CR16 0 -1.179 -4.542 -17.684 +CGO CBH CBH C CR16 0 0.036 -5.166 -17.896 +CGO CBI CBI C CR6 0 0.966 -5.247 -16.873 +CGO NBJ NBJ N N 0 2.201 -5.923 -17.184 +CGO NBK NBK N N 0 3.074 -6.064 -16.295 +CGO CBL CBL C CR6 0 4.274 -6.769 -16.587 +CGO CBM CBM C CR6 0 5.180 -6.862 -15.523 +CGO CBN CBN C CR66 0 6.442 -7.567 -15.720 +CGO CBO CBO C CR16 0 7.398 -7.690 -14.680 +CGO CBP CBP C CR16 0 8.574 -8.351 -14.875 +CGO CBQ CBQ C CR16 0 4.567 -7.346 -17.821 +CGO CBR CBR C CR6 0 5.756 -8.024 -18.041 +CGO CBS CBS C CR66 0 6.734 -8.155 -16.993 +CGO CBT CBT C CR16 0 7.975 -8.834 -17.145 +CGO HAB HAB H H 0 9.681 -9.382 -16.239 +CGO HAF HAF H H 0 -13.704 2.341 -14.433 +CGO HAG HAG H H 0 -12.982 1.620 -16.476 +CGO HAJ HAJ H H 0 -9.131 -0.596 -18.050 +CGO HAK HAK H H 0 -12.393 2.014 -12.530 +CGO HAL HAL H H 0 -10.367 0.966 -12.684 +CGO HAS HAS H H 0 -5.569 -2.307 -17.779 +CGO HAT HAT H H 0 -3.552 -3.315 -18.142 +CGO HNAV HNAV H H 0 -7.491 -0.698 -13.917 +CGO HNAA HNAA H H 0 -8.438 -0.053 -12.951 +CGO HAW HAW H H 0 -4.727 -1.993 -13.852 +CGO HAX HAX H H 0 -2.705 -3.006 -14.198 +CGO HBA HBA H H 0 -0.729 -3.711 -14.583 +CGO HBB HBB H H 0 1.275 -4.745 -14.928 +CGO HNBD HNBD H H 0 5.264 -6.256 -13.645 +CGO HNBA HNBA H H 0 3.997 -5.851 -14.341 +CGO HBG HBG H H 0 -1.785 -4.506 -18.408 +CGO HBH HBH H H 0 0.232 -5.537 -18.739 +CGO HBO HBO H H 0 7.223 -7.310 -13.838 +CGO HBP HBP H H 0 9.196 -8.420 -14.168 +CGO HBQ HBQ H H 0 3.943 -7.273 -18.519 +CGO HBT HBT H H 0 8.193 -9.228 -17.966 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CGO OAA O(SC[6a]OO) +CGO CAB C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +CGO OAC O(SC[6a]OO) +CGO SAD S(C[6a]C[6a,6a]C[6a])(O)3 +CGO OAE O(SC[6a]OO) +CGO CAF C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +CGO CAG C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|S<4>,3|C<3>} +CGO CAH C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|N<3>,2|C<3>,3|H<1>} +CGO CAI C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3){1|H<1>,1|N<2>,3|C<3>} +CGO CAJ C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]N)(H){1|N<3>,2|C<3>} +CGO CAK C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +CGO CAL C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +CGO CAM C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]N){1|N<2>,1|S<4>,2|C<3>,2|H<1>} +CGO CAN C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(NHH){2|H<1>,3|C<3>} +CGO CAO C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]H)(NN){1|S<4>,2|C<3>} +CGO NAP N(C[6a]C[6a]2)(NC[6a]) +CGO NAQ N(C[6a]C[6a]2)(NC[6a]) +CGO CAR C[6a](C[6a]C[6a]H)2(NN){1|C<3>,2|H<1>} +CGO CAS C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +CGO CAT C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +CGO OAU O(SC[6a]OO) +CGO NAV N(C[6a]C[6a,6a]C[6a])(H)2 +CGO CAW C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +CGO CAX C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +CGO CAY C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +CGO CAZ C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +CGO CBA C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +CGO CBB C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +CGO SBC S(C[6a]C[6a,6a]C[6a])(O)3 +CGO NBD N(C[6a]C[6a,6a]C[6a])(H)2 +CGO OBE O(SC[6a]OO) +CGO OBF O(SC[6a]OO) +CGO CBG C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +CGO CBH C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +CGO CBI C[6a](C[6a]C[6a]H)2(NN){1|C<3>,2|H<1>} +CGO NBJ N(C[6a]C[6a]2)(NC[6a]) +CGO NBK N(C[6a]C[6a]2)(NC[6a]) +CGO CBL C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]H)(NN){1|S<4>,2|C<3>} +CGO CBM C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(NHH){2|H<1>,3|C<3>} +CGO CBN C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]N){1|N<2>,1|S<4>,2|C<3>,2|H<1>} +CGO CBO C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +CGO CBP C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +CGO CBQ C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]N)(H){1|N<3>,2|C<3>} +CGO CBR C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3){1|H<1>,1|N<2>,3|C<3>} +CGO CBS C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|N<3>,2|C<3>,3|H<1>} +CGO CBT C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|S<4>,3|C<3>} +CGO HAB H(C[6a]C[6a]2) +CGO HAF H(C[6a]C[6a]2) +CGO HAG H(C[6a]C[6a,6a]C[6a]) +CGO HAJ H(C[6a]C[6a]2) +CGO HAK H(C[6a]C[6a]2) +CGO HAL H(C[6a]C[6a,6a]C[6a]) +CGO HAS H(C[6a]C[6a]2) +CGO HAT H(C[6a]C[6a]2) +CGO HNAV H(NC[6a]H) +CGO HNAA H(NC[6a]H) +CGO HAW H(C[6a]C[6a]2) +CGO HAX H(C[6a]C[6a]2) +CGO HBA H(C[6a]C[6a]2) +CGO HBB H(C[6a]C[6a]2) +CGO HNBD H(NC[6a]H) +CGO HNBA H(NC[6a]H) +CGO HBG H(C[6a]C[6a]2) +CGO HBH H(C[6a]C[6a]2) +CGO HBO H(C[6a]C[6a,6a]C[6a]) +CGO HBP H(C[6a]C[6a]2) +CGO HBQ H(C[6a]C[6a]2) +CGO HBT H(C[6a]C[6a,6a]C[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +CGO OAA NAA SINGLE n 2.32 0.2 2.32 0.2 +CGO OAU NAU SINGLE n 2.32 0.2 2.32 0.2 +CGO OAA SAD SINGLE n 1.452 0.0100 1.452 0.0100 +CGO CAB CBP DOUBLE y 1.402 0.0144 1.402 0.0144 +CGO CAB CBT SINGLE y 1.366 0.0100 1.366 0.0100 +CGO OAC SAD DOUBLE n 1.452 0.0100 1.452 0.0100 +CGO SAD OAE DOUBLE n 1.452 0.0100 1.452 0.0100 +CGO SAD CAI SINGLE n 1.783 0.0100 1.783 0.0100 +CGO CAF CAG DOUBLE y 1.366 0.0100 1.366 0.0100 +CGO CAF CAK SINGLE y 1.402 0.0144 1.402 0.0144 +CGO CAG CAH SINGLE y 1.420 0.0100 1.420 0.0100 +CGO CAH CAI DOUBLE y 1.432 0.0100 1.432 0.0100 +CGO CAH CAM SINGLE y 1.427 0.0100 1.427 0.0100 +CGO CAI CAJ SINGLE y 1.386 0.0152 1.386 0.0152 +CGO CAJ CAO DOUBLE y 1.393 0.0100 1.393 0.0100 +CGO CAK CAL DOUBLE y 1.365 0.0101 1.365 0.0101 +CGO CAL CAM SINGLE y 1.414 0.0107 1.414 0.0107 +CGO CAM CAN DOUBLE y 1.455 0.0100 1.455 0.0100 +CGO CAN CAO SINGLE y 1.408 0.0200 1.408 0.0200 +CGO CAN NAV SINGLE n 1.348 0.0126 1.348 0.0126 +CGO CAO NAP SINGLE n 1.419 0.0141 1.419 0.0141 +CGO NAP NAQ DOUBLE n 1.247 0.0200 1.247 0.0200 +CGO NAQ CAR SINGLE n 1.439 0.0200 1.439 0.0200 +CGO CAR CAS DOUBLE y 1.390 0.0123 1.390 0.0123 +CGO CAR CAW SINGLE y 1.390 0.0123 1.390 0.0123 +CGO CAS CAT SINGLE y 1.385 0.0142 1.385 0.0142 +CGO CAT CAY DOUBLE y 1.396 0.0101 1.396 0.0101 +CGO OAU SBC SINGLE n 1.452 0.0100 1.452 0.0100 +CGO CAW CAX DOUBLE y 1.385 0.0142 1.385 0.0142 +CGO CAX CAY SINGLE y 1.396 0.0101 1.396 0.0101 +CGO CAY CAZ SINGLE n 1.486 0.0108 1.486 0.0108 +CGO CAZ CBA DOUBLE y 1.396 0.0101 1.396 0.0101 +CGO CAZ CBG SINGLE y 1.396 0.0101 1.396 0.0101 +CGO CBA CBB SINGLE y 1.385 0.0142 1.385 0.0142 +CGO CBB CBI DOUBLE y 1.390 0.0123 1.390 0.0123 +CGO SBC OBE DOUBLE n 1.452 0.0100 1.452 0.0100 +CGO SBC OBF DOUBLE n 1.452 0.0100 1.452 0.0100 +CGO SBC CBR SINGLE n 1.783 0.0100 1.783 0.0100 +CGO NBD CBM SINGLE n 1.348 0.0126 1.348 0.0126 +CGO CBG CBH DOUBLE y 1.385 0.0142 1.385 0.0142 +CGO CBH CBI SINGLE y 1.390 0.0123 1.390 0.0123 +CGO CBI NBJ SINGLE n 1.439 0.0200 1.439 0.0200 +CGO NBJ NBK DOUBLE n 1.247 0.0200 1.247 0.0200 +CGO NBK CBL SINGLE n 1.419 0.0141 1.419 0.0141 +CGO CBL CBM DOUBLE y 1.408 0.0200 1.408 0.0200 +CGO CBL CBQ SINGLE y 1.393 0.0100 1.393 0.0100 +CGO CBM CBN SINGLE y 1.455 0.0100 1.455 0.0100 +CGO CBN CBO DOUBLE y 1.414 0.0107 1.414 0.0107 +CGO CBN CBS SINGLE y 1.427 0.0100 1.427 0.0100 +CGO CBO CBP SINGLE y 1.365 0.0101 1.365 0.0101 +CGO CBQ CBR DOUBLE y 1.386 0.0152 1.386 0.0152 +CGO CBR CBS SINGLE y 1.432 0.0100 1.432 0.0100 +CGO CBS CBT DOUBLE y 1.420 0.0100 1.420 0.0100 +CGO CAB HAB SINGLE n 1.085 0.0150 0.944 0.0200 +CGO CAF HAF SINGLE n 1.085 0.0150 0.944 0.0200 +CGO CAG HAG SINGLE n 1.085 0.0150 0.938 0.0136 +CGO CAJ HAJ SINGLE n 1.085 0.0150 0.942 0.0153 +CGO CAK HAK SINGLE n 1.085 0.0150 0.944 0.0200 +CGO CAL HAL SINGLE n 1.085 0.0150 0.942 0.0145 +CGO CAS HAS SINGLE n 1.085 0.0150 0.942 0.0189 +CGO CAT HAT SINGLE n 1.085 0.0150 0.946 0.0100 +CGO NAV HNAV SINGLE n 1.013 0.0120 0.881 0.0200 +CGO NAV HNAA SINGLE n 1.013 0.0120 0.881 0.0200 +CGO CAW HAW SINGLE n 1.085 0.0150 0.942 0.0189 +CGO CAX HAX SINGLE n 1.085 0.0150 0.946 0.0100 +CGO CBA HBA SINGLE n 1.085 0.0150 0.946 0.0100 +CGO CBB HBB SINGLE n 1.085 0.0150 0.942 0.0189 +CGO NBD HNBD SINGLE n 1.013 0.0120 0.881 0.0200 +CGO NBD HNBA SINGLE n 1.013 0.0120 0.881 0.0200 +CGO CBG HBG SINGLE n 1.085 0.0150 0.946 0.0100 +CGO CBH HBH SINGLE n 1.085 0.0150 0.942 0.0189 +CGO CBO HBO SINGLE n 1.085 0.0150 0.942 0.0145 +CGO CBP HBP SINGLE n 1.085 0.0150 0.944 0.0200 +CGO CBQ HBQ SINGLE n 1.085 0.0150 0.942 0.0153 +CGO CBT HBT SINGLE n 1.085 0.0150 0.938 0.0136 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +CGO NAA OAA SAD 109.47 5.0 +CGO NAU OAU SBC 109.47 5.0 +CGO CBP CAB CBT 120.306 1.50 +CGO CBP CAB HAB 119.832 1.50 +CGO CBT CAB HAB 119.862 1.50 +CGO OAA SAD OAC 112.491 1.50 +CGO OAA SAD OAE 112.491 1.50 +CGO OAA SAD CAI 106.255 1.50 +CGO OAC SAD OAE 112.491 1.50 +CGO OAC SAD CAI 106.255 1.50 +CGO OAE SAD CAI 106.255 1.50 +CGO CAG CAF CAK 120.306 1.50 +CGO CAG CAF HAF 119.862 1.50 +CGO CAK CAF HAF 119.832 1.50 +CGO CAF CAG CAH 120.775 1.50 +CGO CAF CAG HAG 119.634 1.50 +CGO CAH CAG HAG 119.590 1.50 +CGO CAG CAH CAI 123.514 1.50 +CGO CAG CAH CAM 118.680 1.50 +CGO CAI CAH CAM 117.806 1.50 +CGO SAD CAI CAH 121.023 1.50 +CGO SAD CAI CAJ 117.724 1.50 +CGO CAH CAI CAJ 121.252 1.50 +CGO CAI CAJ CAO 121.053 1.50 +CGO CAI CAJ HAJ 119.468 1.50 +CGO CAO CAJ HAJ 119.479 1.50 +CGO CAF CAK CAL 120.306 1.50 +CGO CAF CAK HAK 119.832 1.50 +CGO CAL CAK HAK 119.862 1.50 +CGO CAK CAL CAM 120.826 1.50 +CGO CAK CAL HAL 119.634 1.50 +CGO CAM CAL HAL 119.547 1.50 +CGO CAH CAM CAL 119.100 1.50 +CGO CAH CAM CAN 119.624 1.57 +CGO CAL CAM CAN 121.276 2.12 +CGO CAM CAN CAO 119.988 1.50 +CGO CAM CAN NAV 120.201 3.00 +CGO CAO CAN NAV 119.811 3.00 +CGO CAJ CAO CAN 120.277 3.00 +CGO CAJ CAO NAP 120.556 3.00 +CGO CAN CAO NAP 119.167 3.00 +CGO CAO NAP NAQ 113.943 3.00 +CGO NAP NAQ CAR 113.325 3.00 +CGO NAQ CAR CAS 120.165 3.00 +CGO NAQ CAR CAW 120.165 3.00 +CGO CAS CAR CAW 119.670 1.50 +CGO CAR CAS CAT 119.926 1.50 +CGO CAR CAS HAS 120.024 1.50 +CGO CAT CAS HAS 120.050 1.50 +CGO CAS CAT CAY 121.434 1.50 +CGO CAS CAT HAT 119.132 1.50 +CGO CAY CAT HAT 119.434 1.50 +CGO CAN NAV HNAV 120.127 3.00 +CGO CAN NAV HNAA 120.127 3.00 +CGO HNAV NAV HNAA 119.747 3.00 +CGO CAR CAW CAX 119.926 1.50 +CGO CAR CAW HAW 120.024 1.50 +CGO CAX CAW HAW 120.050 1.50 +CGO CAW CAX CAY 121.434 1.50 +CGO CAW CAX HAX 119.132 1.50 +CGO CAY CAX HAX 119.434 1.50 +CGO CAT CAY CAX 117.611 1.50 +CGO CAT CAY CAZ 121.195 1.50 +CGO CAX CAY CAZ 121.195 1.50 +CGO CAY CAZ CBA 121.195 1.50 +CGO CAY CAZ CBG 121.195 1.50 +CGO CBA CAZ CBG 117.611 1.50 +CGO CAZ CBA CBB 121.434 1.50 +CGO CAZ CBA HBA 119.434 1.50 +CGO CBB CBA HBA 119.132 1.50 +CGO CBA CBB CBI 119.926 1.50 +CGO CBA CBB HBB 120.050 1.50 +CGO CBI CBB HBB 120.024 1.50 +CGO OAU SBC OBE 112.491 1.50 +CGO OAU SBC OBF 112.491 1.50 +CGO OAU SBC CBR 106.255 1.50 +CGO OBE SBC OBF 112.491 1.50 +CGO OBE SBC CBR 106.255 1.50 +CGO OBF SBC CBR 106.255 1.50 +CGO CBM NBD HNBD 120.127 3.00 +CGO CBM NBD HNBA 120.127 3.00 +CGO HNBD NBD HNBA 119.747 3.00 +CGO CAZ CBG CBH 121.434 1.50 +CGO CAZ CBG HBG 119.434 1.50 +CGO CBH CBG HBG 119.132 1.50 +CGO CBG CBH CBI 119.926 1.50 +CGO CBG CBH HBH 120.050 1.50 +CGO CBI CBH HBH 120.024 1.50 +CGO CBB CBI CBH 119.670 1.50 +CGO CBB CBI NBJ 120.165 3.00 +CGO CBH CBI NBJ 120.165 3.00 +CGO CBI NBJ NBK 113.325 3.00 +CGO NBJ NBK CBL 113.943 3.00 +CGO NBK CBL CBM 119.167 3.00 +CGO NBK CBL CBQ 120.556 3.00 +CGO CBM CBL CBQ 120.277 3.00 +CGO NBD CBM CBL 119.811 3.00 +CGO NBD CBM CBN 120.201 3.00 +CGO CBL CBM CBN 119.988 1.50 +CGO CBM CBN CBO 121.276 2.12 +CGO CBM CBN CBS 119.624 1.57 +CGO CBO CBN CBS 119.100 1.50 +CGO CBN CBO CBP 120.826 1.50 +CGO CBN CBO HBO 119.547 1.50 +CGO CBP CBO HBO 119.634 1.50 +CGO CAB CBP CBO 120.306 1.50 +CGO CAB CBP HBP 119.832 1.50 +CGO CBO CBP HBP 119.862 1.50 +CGO CBL CBQ CBR 121.053 1.50 +CGO CBL CBQ HBQ 119.479 1.50 +CGO CBR CBQ HBQ 119.468 1.50 +CGO SBC CBR CBQ 117.724 1.50 +CGO SBC CBR CBS 121.023 1.50 +CGO CBQ CBR CBS 121.252 1.50 +CGO CBN CBS CBR 117.806 1.50 +CGO CBN CBS CBT 118.680 1.50 +CGO CBR CBS CBT 123.514 1.50 +CGO CAB CBT CBS 120.775 1.50 +CGO CAB CBT HBT 119.634 1.50 +CGO CBS CBT HBT 119.590 1.50 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +CGO const_0 CAF CAK CAL CAM 0.000 0.0 1 +CGO const_1 CAK CAL CAM CAH 0.000 0.0 1 +CGO const_2 CAH CAM CAN NAV 180.000 0.0 1 +CGO const_3 NAV CAN CAO NAP 0.000 0.0 1 +CGO sp2_sp2_1 CAM CAN NAV HNAV 180.000 5.0 2 +CGO sp2_sp2_2 CAJ CAO NAP NAQ 180.000 5.0 2 +CGO sp2_sp2_3 CAO NAP NAQ CAR 180.000 5.0 2 +CGO sp2_sp2_4 CAS CAR NAQ NAP 180.000 5.0 2 +CGO const_4 NAQ CAR CAS CAT 180.000 0.0 1 +CGO const_5 NAQ CAR CAW CAX 180.000 0.0 1 +CGO const_6 CAR CAS CAT CAY 0.000 0.0 1 +CGO const_7 CAS CAT CAY CAX 0.000 0.0 1 +CGO const_8 CBT CAB CBP CBO 0.000 0.0 1 +CGO const_9 CBP CAB CBT CBS 0.000 0.0 1 +CGO const_10 CAR CAW CAX CAY 0.000 0.0 1 +CGO const_11 CAW CAX CAY CAT 0.000 0.0 1 +CGO sp2_sp2_5 CAT CAY CAZ CBA 180.000 5.0 2 +CGO const_12 CAY CAZ CBA CBB 180.000 0.0 1 +CGO const_13 CAY CAZ CBG CBH 180.000 0.0 1 +CGO const_14 CAZ CBA CBB CBI 0.000 0.0 1 +CGO const_15 CBA CBB CBI NBJ 180.000 0.0 1 +CGO sp2_sp3_1 CBQ CBR SBC OAU 30.000 20.0 6 +CGO sp2_sp2_6 CBL CBM NBD HNBD 180.000 5.0 2 +CGO const_16 CAZ CBG CBH CBI 0.000 0.0 1 +CGO const_17 CBG CBH CBI NBJ 180.000 0.0 1 +CGO sp2_sp2_7 CBB CBI NBJ NBK 180.000 5.0 2 +CGO sp2_sp2_8 CBI NBJ NBK CBL 180.000 5.0 2 +CGO sp2_sp2_9 CBM CBL NBK NBJ 180.000 5.0 2 +CGO const_18 NBK CBL CBM NBD 0.000 0.0 1 +CGO const_19 NBK CBL CBQ CBR 180.000 0.0 1 +CGO const_20 NBD CBM CBN CBO 0.000 0.0 1 +CGO const_21 CBM CBN CBO CBP 180.000 0.0 1 +CGO const_22 CBM CBN CBS CBR 0.000 0.0 1 +CGO sp2_sp3_2 CAH CAI SAD OAA 30.000 20.0 6 +CGO const_23 CBN CBO CBP CAB 0.000 0.0 1 +CGO const_24 CBL CBQ CBR SBC 180.000 0.0 1 +CGO const_25 SBC CBR CBS CBN 180.000 0.0 1 +CGO const_26 CBN CBS CBT CAB 0.000 0.0 1 +CGO const_27 CAG CAF CAK CAL 0.000 0.0 1 +CGO const_28 CAK CAF CAG CAH 0.000 0.0 1 +CGO const_29 CAF CAG CAH CAI 180.000 0.0 1 +CGO const_30 CAG CAH CAM CAL 0.000 0.0 1 +CGO const_31 CAG CAH CAI SAD 0.000 0.0 1 +CGO const_32 SAD CAI CAJ CAO 180.000 0.0 1 +CGO const_33 CAI CAJ CAO NAP 180.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +CGO chir_1 SAD OAC OAE OAA both +CGO chir_2 SBC OBE OBF OAU both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +CGO plan-1 CAF 0.020 +CGO plan-1 CAG 0.020 +CGO plan-1 CAH 0.020 +CGO plan-1 CAI 0.020 +CGO plan-1 CAK 0.020 +CGO plan-1 CAL 0.020 +CGO plan-1 CAM 0.020 +CGO plan-1 CAN 0.020 +CGO plan-1 HAF 0.020 +CGO plan-1 HAG 0.020 +CGO plan-1 HAK 0.020 +CGO plan-1 HAL 0.020 +CGO plan-2 CAG 0.020 +CGO plan-2 CAH 0.020 +CGO plan-2 CAI 0.020 +CGO plan-2 CAJ 0.020 +CGO plan-2 CAL 0.020 +CGO plan-2 CAM 0.020 +CGO plan-2 CAN 0.020 +CGO plan-2 CAO 0.020 +CGO plan-2 HAJ 0.020 +CGO plan-2 NAP 0.020 +CGO plan-2 NAV 0.020 +CGO plan-2 SAD 0.020 +CGO plan-3 CAR 0.020 +CGO plan-3 CAS 0.020 +CGO plan-3 CAT 0.020 +CGO plan-3 CAW 0.020 +CGO plan-3 CAX 0.020 +CGO plan-3 CAY 0.020 +CGO plan-3 CAZ 0.020 +CGO plan-3 HAS 0.020 +CGO plan-3 HAT 0.020 +CGO plan-3 HAW 0.020 +CGO plan-3 HAX 0.020 +CGO plan-3 NAQ 0.020 +CGO plan-4 CAB 0.020 +CGO plan-4 CBM 0.020 +CGO plan-4 CBN 0.020 +CGO plan-4 CBO 0.020 +CGO plan-4 CBP 0.020 +CGO plan-4 CBR 0.020 +CGO plan-4 CBS 0.020 +CGO plan-4 CBT 0.020 +CGO plan-4 HAB 0.020 +CGO plan-4 HBO 0.020 +CGO plan-4 HBP 0.020 +CGO plan-4 HBT 0.020 +CGO plan-5 CAY 0.020 +CGO plan-5 CAZ 0.020 +CGO plan-5 CBA 0.020 +CGO plan-5 CBB 0.020 +CGO plan-5 CBG 0.020 +CGO plan-5 CBH 0.020 +CGO plan-5 CBI 0.020 +CGO plan-5 HBA 0.020 +CGO plan-5 HBB 0.020 +CGO plan-5 HBG 0.020 +CGO plan-5 HBH 0.020 +CGO plan-5 NBJ 0.020 +CGO plan-6 CBL 0.020 +CGO plan-6 CBM 0.020 +CGO plan-6 CBN 0.020 +CGO plan-6 CBO 0.020 +CGO plan-6 CBQ 0.020 +CGO plan-6 CBR 0.020 +CGO plan-6 CBS 0.020 +CGO plan-6 CBT 0.020 +CGO plan-6 HBQ 0.020 +CGO plan-6 NBD 0.020 +CGO plan-6 NBK 0.020 +CGO plan-6 SBC 0.020 +CGO plan-7 CAN 0.020 +CGO plan-7 HNAA 0.020 +CGO plan-7 HNAV 0.020 +CGO plan-7 NAV 0.020 +CGO plan-8 CBM 0.020 +CGO plan-8 HNBA 0.020 +CGO plan-8 HNBD 0.020 +CGO plan-8 NBD 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CGO ring-1 CAF YES +CGO ring-1 CAG YES +CGO ring-1 CAH YES +CGO ring-1 CAK YES +CGO ring-1 CAL YES +CGO ring-1 CAM YES +CGO ring-2 CAH YES +CGO ring-2 CAI YES +CGO ring-2 CAJ YES +CGO ring-2 CAM YES +CGO ring-2 CAN YES +CGO ring-2 CAO YES +CGO ring-3 CAR YES +CGO ring-3 CAS YES +CGO ring-3 CAT YES +CGO ring-3 CAW YES +CGO ring-3 CAX YES +CGO ring-3 CAY YES +CGO ring-4 CAB YES +CGO ring-4 CBN YES +CGO ring-4 CBO YES +CGO ring-4 CBP YES +CGO ring-4 CBS YES +CGO ring-4 CBT YES +CGO ring-5 CAZ YES +CGO ring-5 CBA YES +CGO ring-5 CBB YES +CGO ring-5 CBG YES +CGO ring-5 CBH YES +CGO ring-5 CBI YES +CGO ring-6 CBL YES +CGO ring-6 CBM YES +CGO ring-6 CBN YES +CGO ring-6 CBQ YES +CGO ring-6 CBR YES +CGO ring-6 CBS YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CGO acedrg 311 'dictionary generator' +CGO 'acedrg_database' 12 'data source' +CGO rdkit 2019.09.1 'Chemoinformatics tool' +CGO servalcat 0.4.93 'optimization tool' +CGO metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CHL.cif b/c/CHL.cif index 747b239f5..f2bb986b0 100644 --- a/c/CHL.cif +++ b/c/CHL.cif @@ -7,154 +7,155 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CHL CHL 'CHLOROPHYLL B ' NON-POLYMER 136 66 . +CHL CHL "CHLOROPHYLL B" NON-POLYMER 135 65 . data_comp_CHL loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CHL O1D O O -0.500 0.000 0.000 0.000 -CHL CGD C C 0.000 0.211 1.205 0.261 -CHL O2D O O2 -0.500 -0.481 1.883 1.053 -CHL CED C CH3 0.000 -1.896 1.742 1.489 -CHL HED3 H H 0.000 -2.555 2.000 0.694 -CHL HED2 H H 0.000 -2.093 0.738 1.782 -CHL HED1 H H 0.000 -2.093 2.383 2.316 -CHL CBD C CH1 0.000 1.470 1.982 -0.261 -CHL HBD H H 0.000 1.310 3.066 -0.176 -CHL CAD C CR5 0.000 2.729 1.556 0.560 -CHL OBD O O 0.000 2.796 1.764 1.768 -CHL C3D C CR55 0.000 3.678 0.968 -0.355 -CHL C2D C CR5 0.000 4.937 0.455 -0.499 -CHL CMD C CH3 0.000 5.979 0.221 0.582 -CHL HMD3 H H 0.000 5.550 -0.332 1.377 -CHL HMD2 H H 0.000 6.796 -0.321 0.178 -CHL HMD1 H H 0.000 6.326 1.153 0.950 -CHL C1D C CR5 0.000 5.072 0.165 -1.917 -CHL CHD C C1 0.000 6.200 -0.378 -2.558 -CHL HHD H H 0.000 7.059 -0.576 -1.940 -CHL C4D C CR55 0.000 3.081 1.017 -1.650 -CHL ND N NR5 0.000 3.906 0.469 -2.585 -CHL MG MG MG 0.000 3.410 0.285 -4.522 -CHL NC N NR5 1.000 5.315 -0.505 -4.858 -CHL C4C C CR5 0.000 6.319 -0.689 -3.925 -CHL C3C C CR5 0.000 7.516 -1.134 -4.600 -CHL CAC C CH2 0.000 8.920 -1.286 -3.952 -CHL HAC1 H H 0.000 9.400 -2.180 -4.356 -CHL HAC2 H H 0.000 8.800 -1.396 -2.872 -CHL CBC C CH3 0.000 9.792 -0.056 -4.250 -CHL HBC3 H H 0.000 10.513 0.068 -3.482 -CHL HBC2 H H 0.000 10.289 -0.185 -5.178 -CHL HBC1 H H 0.000 9.183 0.812 -4.299 -CHL C2C C CR5 0.000 7.203 -1.296 -5.917 -CHL CMC C C1 0.000 7.991 -1.715 -7.068 -CHL HMC H H 0.000 8.998 -1.994 -6.808 -CHL OMC O O 0.000 7.760 -1.823 -8.274 -CHL C1C C CR5 0.000 5.817 -0.874 -6.085 -CHL CHC C C1 0.000 5.121 -0.732 -7.301 -CHL HHC H H 0.000 5.637 -1.071 -8.183 -CHL NB N NR5 0.000 3.009 0.281 -6.508 -CHL C4B C CR5 0.000 3.838 -0.201 -7.503 -CHL C3B C CR5 0.000 3.177 0.013 -8.794 -CHL CAB C C1 0.000 3.377 -0.358 -10.186 -CHL HAB H H 0.000 2.539 -0.271 -10.857 -CHL CBB C C2 0.000 4.546 -0.802 -10.689 -CHL HBB2 H H 0.000 4.630 -1.062 -11.736 -CHL HBB1 H H 0.000 5.415 -0.904 -10.052 -CHL C2B C CR5 0.000 2.019 0.693 -8.539 -CHL CMB C CH3 0.000 0.981 1.314 -9.504 -CHL HMB3 H H 0.000 1.469 1.949 -10.202 -CHL HMB2 H H 0.000 0.472 0.546 -10.032 -CHL HMB1 H H 0.000 0.272 1.884 -8.955 -CHL C1B C CR5 0.000 1.857 0.754 -7.103 -CHL CHB C C1 0.000 0.746 1.298 -6.454 -CHL HHB H H 0.000 -0.078 1.580 -7.088 -CHL CHA C CR5 0.000 1.824 1.611 -1.707 -CHL C1A C C 0.000 1.075 1.751 -2.900 -CHL NA N N 1.000 1.516 1.271 -4.122 -CHL C4A C C 0.000 0.569 1.520 -5.094 -CHL C3A C CH1 0.000 -0.710 2.025 -4.452 -CHL H3A H H 0.000 -1.100 2.894 -5.000 -CHL CMA C CH3 0.000 -1.752 0.909 -4.407 -CHL HMA3 H H 0.000 -2.319 0.918 -5.301 -CHL HMA2 H H 0.000 -1.264 -0.026 -4.308 -CHL HMA1 H H 0.000 -2.396 1.060 -3.580 -CHL C2A C CH1 0.000 -0.283 2.423 -3.069 -CHL H2A H H 0.000 -0.982 1.978 -2.347 -CHL CAA C CH2 0.000 -0.364 3.957 -2.943 -CHL HAA1 H H 0.000 -0.104 4.101 -1.892 -CHL HAA2 H H 0.000 -1.433 4.129 -3.079 -CHL CBA C CH2 0.000 0.436 4.953 -3.814 -CHL HBA1 H H 0.000 -0.289 5.588 -4.329 -CHL HBA2 H H 0.000 0.992 4.368 -4.549 -CHL CGA C C 0.000 1.391 5.813 -3.028 -CHL O1A O O -0.500 2.170 5.256 -2.223 -CHL O2A O O2 -0.500 1.419 7.061 -3.115 -CHL C1 C CH2 0.000 2.673 7.896 -2.766 -CHL H11 H H 0.000 3.395 7.260 -2.250 -CHL H12 H H 0.000 2.384 8.721 -2.111 -CHL C2 C C1 0.000 3.270 8.424 -3.973 -CHL H2 H H 0.000 4.241 8.018 -4.201 -CHL C3 C C 0.000 2.809 9.366 -4.897 -CHL C4 C CH3 0.000 1.477 10.149 -4.820 -CHL H43 H H 0.000 1.186 10.274 -3.805 -CHL H42 H H 0.000 1.591 11.107 -5.266 -CHL H41 H H 0.000 0.713 9.619 -5.334 -CHL C5 C CH2 0.000 3.512 9.664 -6.233 -CHL H51 H H 0.000 4.162 10.504 -5.979 -CHL H52 H H 0.000 2.691 10.018 -6.861 -CHL C6 C CH2 0.000 4.324 8.595 -6.998 -CHL H61 H H 0.000 5.270 8.630 -6.453 -CHL H62 H H 0.000 4.445 9.086 -7.966 -CHL C7 C CH2 0.000 3.908 7.132 -7.212 -CHL H71 H H 0.000 3.427 6.825 -6.281 -CHL H72 H H 0.000 4.841 6.578 -7.338 -CHL C8 C CH1 0.000 2.989 6.842 -8.375 -CHL H8 H H 0.000 2.432 7.748 -8.651 -CHL C9 C CH3 0.000 3.863 6.391 -9.537 -CHL H93 H H 0.000 3.760 7.072 -10.341 -CHL H92 H H 0.000 4.875 6.361 -9.226 -CHL H91 H H 0.000 3.561 5.425 -9.851 -CHL C10 C CH2 0.000 2.027 5.764 -7.891 -CHL H101 H H 0.000 1.935 5.923 -6.815 -CHL H102 H H 0.000 2.539 4.817 -8.076 -CHL C11 C CH2 0.000 0.636 5.724 -8.523 -CHL H111 H H 0.000 0.458 4.735 -8.949 -CHL H112 H H 0.000 0.574 6.476 -9.313 -CHL C12 C CH2 0.000 -0.417 6.017 -7.454 -CHL H121 H H 0.000 -0.403 7.103 -7.343 -CHL H122 H H 0.000 -0.024 5.555 -6.546 -CHL C13 C CH1 0.000 -1.850 5.545 -7.690 -CHL H13 H H 0.000 -1.694 4.669 -8.335 -CHL C14 C CH3 0.000 -2.687 6.456 -8.598 -CHL H143 H H 0.000 -3.105 7.243 -8.024 -CHL H142 H H 0.000 -2.070 6.864 -9.357 -CHL H141 H H 0.000 -3.467 5.894 -9.044 -CHL C15 C CH2 0.000 -2.512 4.909 -6.455 -CHL H151 H H 0.000 -1.646 4.735 -5.812 -CHL H152 H H 0.000 -2.859 3.957 -6.862 -CHL C16 C CH2 0.000 -3.638 5.559 -5.636 -CHL H161 H H 0.000 -4.402 4.785 -5.548 -CHL H162 H H 0.000 -4.012 6.368 -6.267 -CHL C17 C CH2 0.000 -3.301 6.108 -4.244 -CHL H171 H H 0.000 -2.302 5.694 -4.094 -CHL H172 H H 0.000 -4.017 5.562 -3.627 -CHL C18 C CH1 0.000 -3.307 7.595 -3.847 -CHL H18 H H 0.000 -4.004 7.679 -3.002 -CHL C20 C CH3 0.000 -3.696 8.699 -4.823 -CHL H203 H H 0.000 -4.018 9.550 -4.282 -CHL H202 H H 0.000 -2.859 8.954 -5.419 -CHL H201 H H 0.000 -4.482 8.358 -5.445 -CHL C19 C CH3 0.000 -1.965 8.042 -3.324 -CHL H193 H H 0.000 -1.842 7.693 -2.333 -CHL H192 H H 0.000 -1.200 7.646 -3.938 -CHL H191 H H 0.000 -1.919 9.099 -3.337 +CHL MG MG MG MG 2.00 71.082 52.229 38.476 +CHL CHA CHA C CR5 0 70.987 54.336 35.678 +CHL CHB CHB C C1 0 74.473 52.613 38.510 +CHL CHC CHC C C1 0 71.128 50.842 41.592 +CHL CHD CHD C C1 0 67.564 52.301 38.597 +CHL NA NA N NRD5 1 72.500 53.330 37.257 +CHL C1A C1A C CR5 0 72.277 54.135 36.153 +CHL C2A C2A C CH1 0 73.556 54.771 35.625 +CHL C3A C3A C CH1 0 74.630 53.834 36.267 +CHL C4A C4A C CR5 0 73.837 53.222 37.419 +CHL CMA CMA C CH3 0 75.197 52.788 35.299 +CHL CAA CAA C CH2 0 73.703 56.288 35.901 +CHL CBA CBA C CH2 0 73.673 56.758 37.363 +CHL CGA CGA C C 0 73.316 58.204 37.585 +CHL O1A O1A O O 0 73.347 59.077 36.741 +CHL O2A O2A O O 0 72.969 58.412 38.876 +CHL NB NB N NRD5 -1 72.591 51.808 39.881 +CHL C1B C1B C CR5 0 73.923 51.973 39.687 +CHL C2B C2B C CR5 0 74.615 51.446 40.774 +CHL C3B C3B C CR5 0 73.665 50.936 41.695 +CHL C4B C4B C CR5 0 72.420 51.166 41.104 +CHL CMB CMB C CH3 0 76.108 51.425 40.970 +CHL CAB CAB C C1 0 74.048 50.272 42.977 +CHL CBB CBB C C2 0 73.380 49.863 44.031 +CHL NC NC N NRD5 1 69.559 51.686 39.882 +CHL C1C C1C C CR5 0 69.813 51.061 41.099 +CHL C2C C2C C CR5 0 68.608 50.712 41.710 +CHL C3C C3C C CR5 0 67.584 51.141 40.815 +CHL C4C C4C C CR5 0 68.199 51.722 39.720 +CHL CMC CMC C C1 0 68.360 50.047 42.980 +CHL OMC OMC O O 0 69.198 49.633 43.753 +CHL CAC CAC C CH2 0 66.099 50.993 41.027 +CHL CBC CBC C CH3 0 65.487 52.187 41.744 +CHL ND ND N NRD5 -1 69.527 53.131 37.450 +CHL C1D C1D C CR5 0 68.155 52.990 37.539 +CHL C2D C2D C CR5 0 67.551 53.652 36.442 +CHL C3D C3D C CR55 0 68.611 54.195 35.673 +CHL C4D C4D C CR55 0 69.787 53.859 36.319 +CHL CMD CMD C CH3 0 66.102 53.779 36.103 +CHL CAD CAD C CR5 0 68.945 54.972 34.476 +CHL OBD OBD O O 0 68.221 55.486 33.634 +CHL CBD CBD C CH1 0 70.521 55.051 34.417 +CHL CGD CGD C C 0 70.976 54.369 33.137 +CHL O1D O1D O O 0 71.029 53.175 33.001 +CHL O2D O2D O O 0 71.292 55.269 32.188 +CHL CED CED C CH3 0 71.725 54.782 30.890 +CHL C1 C1 C CH2 0 72.485 59.650 39.464 +CHL C2 C2 C C1 0 71.049 59.450 39.837 +CHL C3 C3 C C 0 70.340 59.968 40.852 +CHL C4 C4 C CH3 0 70.795 60.990 41.874 +CHL C5 C5 C CH2 0 68.915 59.479 41.046 +CHL C6 C6 C CH2 0 67.858 60.201 40.201 +CHL C7 C7 C CH2 0 67.109 61.351 40.886 +CHL C8 C8 C CH1 0 66.053 62.072 39.992 +CHL C9 C9 C CH3 0 66.582 63.436 39.478 +CHL C10 C10 C CH2 0 64.638 62.188 40.637 +CHL C11 C11 C CH2 0 63.447 62.259 39.655 +CHL C12 C12 C CH2 0 62.200 62.966 40.211 +CHL C13 C13 C CH1 0 60.991 63.074 39.221 +CHL C14 C14 C CH3 0 60.712 64.545 38.812 +CHL C15 C15 C CH2 0 59.683 62.284 39.580 +CHL C16 C16 C CH2 0 58.992 62.593 40.934 +CHL C17 C17 C CH2 0 57.861 63.642 40.967 +CHL C18 C18 C CH1 0 56.409 63.108 40.938 +CHL C19 C19 C CH3 0 55.476 63.987 40.082 +CHL C20 C20 C CH3 0 55.824 62.889 42.350 +CHL H1 H1 H H 0 75.416 52.602 38.472 +CHL H2 H2 H H 0 71.146 50.360 42.402 +CHL H3 H3 H H 0 66.624 52.211 38.535 +CHL H67 H67 H H 0 73.567 54.670 34.637 +CHL H68 H68 H H 0 75.415 54.334 36.616 +CHL H4 H4 H H 0 75.858 52.238 35.759 +CHL H5 H5 H H 0 75.624 53.232 34.542 +CHL H6 H6 H H 0 74.479 52.214 34.972 +CHL H7 H7 H H 0 72.982 56.751 35.416 +CHL H8 H8 H H 0 74.553 56.584 35.503 +CHL H9 H9 H H 0 74.557 56.596 37.756 +CHL H10 H10 H H 0 73.033 56.207 37.863 +CHL H11 H11 H H 0 76.322 51.624 41.896 +CHL H12 H12 H H 0 76.530 52.091 40.406 +CHL H13 H13 H H 0 76.453 50.547 40.743 +CHL H14 H14 H H 0 74.966 50.071 43.069 +CHL H15 H15 H H 0 73.834 49.422 44.730 +CHL H16 H16 H H 0 72.457 50.032 44.107 +CHL H17 H17 H H 0 67.464 49.934 43.240 +CHL H18 H18 H H 0 65.919 50.179 41.551 +CHL H19 H19 H H 0 65.652 50.882 40.156 +CHL H20 H20 H H 0 64.529 52.044 41.858 +CHL H21 H21 H H 0 65.633 52.995 41.217 +CHL H22 H22 H H 0 65.905 52.292 42.619 +CHL H23 H23 H H 0 65.959 54.587 35.583 +CHL H24 H24 H H 0 65.580 53.826 36.922 +CHL H25 H25 H H 0 65.820 53.007 35.585 +CHL H26 H26 H H 0 70.850 55.991 34.427 +CHL H27 H27 H H 0 72.528 54.247 30.998 +CHL H28 H28 H H 0 71.913 55.537 30.310 +CHL H29 H29 H H 0 71.022 54.239 30.498 +CHL H30 H30 H H 0 72.567 60.386 38.820 +CHL H31 H31 H H 0 73.021 59.863 40.257 +CHL H32 H32 H H 0 70.586 58.875 39.247 +CHL H33 H33 H H 0 71.696 61.285 41.680 +CHL H34 H34 H H 0 70.777 60.596 42.760 +CHL H35 H35 H H 0 70.203 61.758 41.854 +CHL H36 H36 H H 0 68.670 59.561 41.990 +CHL H37 H37 H H 0 68.876 58.527 40.826 +CHL H38 H38 H H 0 67.202 59.530 39.911 +CHL H39 H39 H H 0 68.295 60.548 39.392 +CHL H40 H40 H H 0 67.772 62.008 41.195 +CHL H41 H41 H H 0 66.667 60.991 41.686 +CHL H42 H42 H H 0 65.925 61.492 39.194 +CHL H43 H43 H H 0 65.935 63.835 38.871 +CHL H44 H44 H H 0 67.423 63.307 39.007 +CHL H45 H45 H H 0 66.724 64.035 40.231 +CHL H46 H46 H H 0 64.621 62.984 41.213 +CHL H47 H47 H H 0 64.491 61.410 41.218 +CHL H48 H48 H H 0 63.199 61.342 39.403 +CHL H49 H49 H H 0 63.728 62.722 38.835 +CHL H50 H50 H H 0 62.464 63.868 40.498 +CHL H51 H51 H H 0 61.916 62.480 41.016 +CHL H52 H52 H H 0 61.291 62.610 38.394 +CHL H53 H53 H H 0 59.997 64.574 38.152 +CHL H54 H54 H H 0 61.514 64.938 38.429 +CHL H55 H55 H H 0 60.446 65.057 39.594 +CHL H56 H56 H H 0 59.903 61.327 39.573 +CHL H69 H69 H H 0 59.028 62.428 38.861 +CHL H57 H57 H H 0 59.673 62.876 41.580 +CHL H70 H70 H H 0 58.634 61.745 41.281 +CHL H58 H58 H H 0 57.987 64.247 40.204 +CHL H59 H59 H H 0 57.979 64.183 41.778 +CHL H60 H60 H H 0 56.429 62.217 40.500 +CHL H61 H61 H H 0 54.584 63.600 40.062 +CHL H62 H62 H H 0 55.821 64.039 39.174 +CHL H63 H63 H H 0 55.430 64.883 40.459 +CHL H64 H64 H H 0 55.788 63.737 42.825 +CHL H65 H65 H H 0 56.389 62.270 42.843 +CHL H66 H66 H H 0 54.927 62.518 42.282 loop_ _chem_comp_tree.comp_id @@ -162,305 +163,446 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -CHL O1D n/a CGD START -CHL CGD O1D CBD . -CHL O2D CGD CED . -CHL CED O2D HED1 . -CHL HED3 CED . . -CHL HED2 CED . . -CHL HED1 CED . . -CHL CBD CGD CHA . -CHL HBD CBD . . -CHL CAD CBD C3D . -CHL OBD CAD . . -CHL C3D CAD C4D . -CHL C2D C3D C1D . -CHL CMD C2D HMD1 . -CHL HMD3 CMD . . -CHL HMD2 CMD . . -CHL HMD1 CMD . . -CHL C1D C2D CHD . -CHL CHD C1D HHD . -CHL HHD CHD . . -CHL C4D C3D ND . -CHL ND C4D MG . -CHL MG ND NB . -CHL NC MG C4C . -CHL C4C NC C3C . -CHL C3C C4C C2C . -CHL CAC C3C CBC . -CHL HAC1 CAC . . -CHL HAC2 CAC . . -CHL CBC CAC HBC1 . -CHL HBC3 CBC . . -CHL HBC2 CBC . . -CHL HBC1 CBC . . -CHL C2C C3C C1C . -CHL CMC C2C OMC . -CHL HMC CMC . . -CHL OMC CMC . . -CHL C1C C2C CHC . -CHL CHC C1C HHC . -CHL HHC CHC . . -CHL NB MG C4B . -CHL C4B NB C3B . -CHL C3B C4B C2B . -CHL CAB C3B CBB . -CHL HAB CAB . . -CHL CBB CAB HBB1 . -CHL HBB2 CBB . . -CHL HBB1 CBB . . -CHL C2B C3B C1B . -CHL CMB C2B HMB1 . -CHL HMB3 CMB . . -CHL HMB2 CMB . . -CHL HMB1 CMB . . -CHL C1B C2B CHB . -CHL CHB C1B HHB . -CHL HHB CHB . . -CHL CHA CBD C1A . -CHL C1A CHA NA . -CHL NA C1A C4A . -CHL C4A NA C3A . -CHL C3A C4A C2A . -CHL H3A C3A . . -CHL CMA C3A HMA1 . -CHL HMA3 CMA . . -CHL HMA2 CMA . . -CHL HMA1 CMA . . -CHL C2A C3A CAA . -CHL H2A C2A . . -CHL CAA C2A CBA . -CHL HAA1 CAA . . -CHL HAA2 CAA . . -CHL CBA CAA CGA . -CHL HBA1 CBA . . -CHL HBA2 CBA . . -CHL CGA CBA O2A . -CHL O1A CGA . . -CHL O2A CGA C1 . -CHL C1 O2A C2 . -CHL H11 C1 . . -CHL H12 C1 . . -CHL C2 C1 C3 . -CHL H2 C2 . . -CHL C3 C2 C5 . -CHL C4 C3 H41 . -CHL H43 C4 . . -CHL H42 C4 . . -CHL H41 C4 . . -CHL C5 C3 C6 . -CHL H51 C5 . . -CHL H52 C5 . . -CHL C6 C5 C7 . -CHL H61 C6 . . -CHL H62 C6 . . -CHL C7 C6 C8 . -CHL H71 C7 . . -CHL H72 C7 . . -CHL C8 C7 C10 . -CHL H8 C8 . . -CHL C9 C8 H91 . -CHL H93 C9 . . -CHL H92 C9 . . -CHL H91 C9 . . -CHL C10 C8 C11 . -CHL H101 C10 . . -CHL H102 C10 . . -CHL C11 C10 C12 . -CHL H111 C11 . . -CHL H112 C11 . . -CHL C12 C11 C13 . -CHL H121 C12 . . -CHL H122 C12 . . -CHL C13 C12 C15 . -CHL H13 C13 . . -CHL C14 C13 H141 . -CHL H143 C14 . . -CHL H142 C14 . . -CHL H141 C14 . . -CHL C15 C13 C16 . -CHL H151 C15 . . -CHL H152 C15 . . -CHL C16 C15 C17 . -CHL H161 C16 . . -CHL H162 C16 . . -CHL C17 C16 C18 . -CHL H171 C17 . . -CHL H172 C17 . . -CHL C18 C17 C19 . -CHL H18 C18 . . -CHL C20 C18 H201 . -CHL H203 C20 . . -CHL H202 C20 . . -CHL H201 C20 . . -CHL C19 C18 H191 . -CHL H193 C19 . . -CHL H192 C19 . . -CHL H191 C19 . END -CHL MG NA . ADD -CHL CHA C4D . ADD -CHL CHB C4A . ADD -CHL CHC C4B . ADD -CHL CHD C4C . ADD -CHL C1A C2A . ADD -CHL NB C1B . ADD -CHL NC C1C . ADD -CHL ND C1D . ADD +CHL O1D n/a CGD START +CHL CGD O1D CBD . +CHL O2D CGD CED . +CHL CED O2D HED1 . +CHL HED3 CED . . +CHL HED2 CED . . +CHL HED1 CED . . +CHL CBD CGD CHA . +CHL HBD CBD . . +CHL CAD CBD C3D . +CHL OBD CAD . . +CHL C3D CAD C4D . +CHL C2D C3D C1D . +CHL CMD C2D HMD1 . +CHL HMD3 CMD . . +CHL HMD2 CMD . . +CHL HMD1 CMD . . +CHL C1D C2D CHD . +CHL CHD C1D HHD . +CHL HHD CHD . . +CHL C4D C3D ND . +CHL ND C4D MG . +CHL MG ND NB . +CHL NC MG C4C . +CHL C4C NC C3C . +CHL C3C C4C C2C . +CHL CAC C3C CBC . +CHL HAC1 CAC . . +CHL HAC2 CAC . . +CHL CBC CAC HBC1 . +CHL HBC3 CBC . . +CHL HBC2 CBC . . +CHL HBC1 CBC . . +CHL C2C C3C C1C . +CHL CMC C2C OMC . +CHL HMC CMC . . +CHL OMC CMC . . +CHL C1C C2C CHC . +CHL CHC C1C HHC . +CHL HHC CHC . . +CHL NB MG C4B . +CHL C4B NB C3B . +CHL C3B C4B C2B . +CHL CAB C3B CBB . +CHL HAB CAB . . +CHL CBB CAB HBB1 . +CHL HBB2 CBB . . +CHL HBB1 CBB . . +CHL C2B C3B C1B . +CHL CMB C2B HMB1 . +CHL HMB3 CMB . . +CHL HMB2 CMB . . +CHL HMB1 CMB . . +CHL C1B C2B CHB . +CHL CHB C1B HHB . +CHL HHB CHB . . +CHL CHA CBD C1A . +CHL C1A CHA NA . +CHL NA C1A C4A . +CHL C4A NA C3A . +CHL C3A C4A C2A . +CHL H3A C3A . . +CHL CMA C3A HMA1 . +CHL HMA3 CMA . . +CHL HMA2 CMA . . +CHL HMA1 CMA . . +CHL C2A C3A CAA . +CHL H2A C2A . . +CHL CAA C2A CBA . +CHL HAA1 CAA . . +CHL HAA2 CAA . . +CHL CBA CAA CGA . +CHL HBA1 CBA . . +CHL HBA2 CBA . . +CHL CGA CBA O2A . +CHL O1A CGA . . +CHL O2A CGA C1 . +CHL C1 O2A C2 . +CHL H11 C1 . . +CHL H12 C1 . . +CHL C2 C1 C3 . +CHL H2 C2 . . +CHL C3 C2 C5 . +CHL C4 C3 H41 . +CHL H43 C4 . . +CHL H42 C4 . . +CHL H41 C4 . . +CHL C5 C3 C6 . +CHL H51 C5 . . +CHL H52 C5 . . +CHL C6 C5 C7 . +CHL H61 C6 . . +CHL H62 C6 . . +CHL C7 C6 C8 . +CHL H71 C7 . . +CHL H72 C7 . . +CHL C8 C7 C10 . +CHL H8 C8 . . +CHL C9 C8 H91 . +CHL H93 C9 . . +CHL H92 C9 . . +CHL H91 C9 . . +CHL C10 C8 C11 . +CHL H101 C10 . . +CHL H102 C10 . . +CHL C11 C10 C12 . +CHL H111 C11 . . +CHL H112 C11 . . +CHL C12 C11 C13 . +CHL H121 C12 . . +CHL H122 C12 . . +CHL C13 C12 C15 . +CHL H13 C13 . . +CHL C14 C13 H141 . +CHL H143 C14 . . +CHL H142 C14 . . +CHL H141 C14 . . +CHL C15 C13 C16 . +CHL H151 C15 . . +CHL H152 C15 . . +CHL C16 C15 C17 . +CHL H161 C16 . . +CHL H162 C16 . . +CHL C17 C16 C18 . +CHL H171 C17 . . +CHL H172 C17 . . +CHL C18 C17 C19 . +CHL H18 C18 . . +CHL C20 C18 H201 . +CHL H203 C20 . . +CHL H202 C20 . . +CHL H201 C20 . . +CHL C19 C18 H191 . +CHL H193 C19 . . +CHL H192 C19 . . +CHL H191 C19 . END +CHL MG NA . ADD +CHL CHA C4D . ADD +CHL CHB C4A . ADD +CHL CHC C4B . ADD +CHL CHD C4C . ADD +CHL C1A C2A . ADD +CHL NB C1B . ADD +CHL NC C1C . ADD +CHL ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CHL CHA C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]CH){1|H<1>,1|O<1>,2|C<4>,3|C<3>} +CHL CHB C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +CHL CHC C(C[5a]C[5a]N[5a])2(H) +CHL CHD C(C[5a]C[5a]N[5a])2(H) +CHL NA N[5](C[5]C[5]2)(C[5]C[5]C){1|C<3>,2|H<1>,3|C<4>} +CHL C1A C[5](C[5]C[5,5a]C[5])(C[5]C[5]CH)(N[5]C[5]){1|C<4>,1|N<2>,2|H<1>,4|C<3>} +CHL C2A C[5](C[5]C[5]N[5])(C[5]C[5]CH)(CCHH)(H){1|C<4>,2|C<3>} +CHL C3A C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H){1|C<3>} +CHL C4A C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +CHL CMA C(C[5]C[5]2H)(H)3 +CHL CAA C(C[5]C[5]2H)(CCHH)(H)2 +CHL CBA C(CC[5]HH)(COO)(H)2 +CHL CGA C(CCHH)(OC)(O) +CHL O1A O(CCO) +CHL O2A O(CCHH)(CCO) +CHL NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +CHL C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){2|C<3>} +CHL C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +CHL C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +CHL C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CHL CMB C(C[5a]C[5a]2)(H)3 +CHL CAB C(C[5a]C[5a]2)(CHH)(H) +CHL CBB C(CC[5a]H)(H)2 +CHL NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +CHL C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CHL C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CHO){1|C<3>} +CHL C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +CHL C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +CHL CMC C(C[5a]C[5a]2)(H)(O) +CHL OMC O(CC[5a]H) +CHL CAC C(C[5a]C[5a]2)(CH3)(H)2 +CHL CBC C(CC[5a]HH)(H)3 +CHL ND N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +CHL C1D C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5a]H){2|C<3>} +CHL C2D C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} +CHL C3D C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){1|H<1>,3|C<3>} +CHL C4D C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a])(C[5]C[5]2){1|H<1>,1|N<2>,1|O<1>,2|C<3>,2|C<4>} +CHL CMD C(C[5a]C[5,5a]C[5a])(H)3 +CHL CAD C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(O){1|C<4>,1|N<2>,2|C<3>} +CHL OBD O(C[5]C[5,5a]C[5]) +CHL CBD C[5](C[5]C[5,5a]C[5])(C[5]C[5,5a]O)(COO)(H){1|C<3>,1|C<4>,2|N<2>} +CHL CGD C(C[5]C[5]2H)(OC)(O) +CHL O1D O(CC[5]O) +CHL O2D O(CC[5]O)(CH3) +CHL CED C(OC)(H)3 +CHL C1 C(CCH)(OC)(H)2 +CHL C2 C(CHHO)(CCC)(H) +CHL C3 C(CCHH)(CH3)(CCH) +CHL C4 C(CCC)(H)3 +CHL C5 C(CCHH)(CCC)(H)2 +CHL C6 C(CCHH)2(H)2 +CHL C7 C(CCCH)(CCHH)(H)2 +CHL C8 C(CCHH)2(CH3)(H) +CHL C9 C(CCCH)(H)3 +CHL C10 C(CCCH)(CCHH)(H)2 +CHL C11 C(CCHH)2(H)2 +CHL C12 C(CCCH)(CCHH)(H)2 +CHL C13 C(CCHH)2(CH3)(H) +CHL C14 C(CCCH)(H)3 +CHL C15 C(CCCH)(CCHH)(H)2 +CHL C16 C(CCHH)2(H)2 +CHL C17 C(CCCH)(CCHH)(H)2 +CHL C18 C(CCHH)(CH3)2(H) +CHL C19 C(CCCH)(H)3 +CHL C20 C(CCCH)(H)3 +CHL H1 H(CC[5a]C[5]) +CHL H2 H(CC[5a]2) +CHL H3 H(CC[5a]2) +CHL H67 H(C[5]C[5]2C) +CHL H68 H(C[5]C[5]2C) +CHL H4 H(CC[5]HH) +CHL H5 H(CC[5]HH) +CHL H6 H(CC[5]HH) +CHL H7 H(CC[5]CH) +CHL H8 H(CC[5]CH) +CHL H9 H(CCCH) +CHL H10 H(CCCH) +CHL H11 H(CC[5a]HH) +CHL H12 H(CC[5a]HH) +CHL H13 H(CC[5a]HH) +CHL H14 H(CC[5a]C) +CHL H15 H(CCH) +CHL H16 H(CCH) +CHL H17 H(CC[5a]O) +CHL H18 H(CC[5a]CH) +CHL H19 H(CC[5a]CH) +CHL H20 H(CCHH) +CHL H21 H(CCHH) +CHL H22 H(CCHH) +CHL H23 H(CC[5a]HH) +CHL H24 H(CC[5a]HH) +CHL H25 H(CC[5a]HH) +CHL H26 H(C[5]C[5]2C) +CHL H27 H(CHHO) +CHL H28 H(CHHO) +CHL H29 H(CHHO) +CHL H30 H(CCHO) +CHL H31 H(CCHO) +CHL H32 H(CCC) +CHL H33 H(CCHH) +CHL H34 H(CCHH) +CHL H35 H(CCHH) +CHL H36 H(CCCH) +CHL H37 H(CCCH) +CHL H38 H(CCCH) +CHL H39 H(CCCH) +CHL H40 H(CCCH) +CHL H41 H(CCCH) +CHL H42 H(CC3) +CHL H43 H(CCHH) +CHL H44 H(CCHH) +CHL H45 H(CCHH) +CHL H46 H(CCCH) +CHL H47 H(CCCH) +CHL H48 H(CCCH) +CHL H49 H(CCCH) +CHL H50 H(CCCH) +CHL H51 H(CCCH) +CHL H52 H(CC3) +CHL H53 H(CCHH) +CHL H54 H(CCHH) +CHL H55 H(CCHH) +CHL H56 H(CCCH) +CHL H69 H(CCCH) +CHL H57 H(CCCH) +CHL H70 H(CCCH) +CHL H58 H(CCCH) +CHL H59 H(CCCH) +CHL H60 H(CC3) +CHL H61 H(CCHH) +CHL H62 H(CCHH) +CHL H63 H(CCHH) +CHL H64 H(CCHH) +CHL H65 H(CCHH) +CHL H66 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CHL MG NA single 1.955 0.020 1.955 0.020 -CHL NB MG single 2.035 0.020 2.035 0.020 -CHL NC MG single 2.035 0.020 2.035 0.020 -CHL MG ND single 2.035 0.020 2.035 0.020 -CHL C1A CHA single 1.490 0.020 1.490 0.020 -CHL CHA C4D double 1.490 0.020 1.490 0.020 -CHL CHA CBD single 1.480 0.020 1.480 0.020 -CHL CHB C4A double 1.340 0.020 1.340 0.020 -CHL CHB C1B single 1.483 0.020 1.483 0.020 -CHL HHB CHB single 1.082 0.013 0.975 0.010 -CHL CHC C4B single 1.483 0.020 1.483 0.020 -CHL CHC C1C double 1.483 0.020 1.483 0.020 -CHL HHC CHC single 1.082 0.013 0.975 0.010 -CHL CHD C4C single 1.483 0.020 1.483 0.020 -CHL CHD C1D double 1.483 0.020 1.483 0.020 -CHL HHD CHD single 1.082 0.013 0.975 0.010 -CHL NA C1A double 1.260 0.020 1.260 0.020 -CHL C4A NA single 1.330 0.020 1.330 0.020 -CHL C1A C2A single 1.500 0.020 1.500 0.020 -CHL C2A C3A single 1.524 0.020 1.524 0.020 -CHL CAA C2A single 1.524 0.020 1.524 0.020 -CHL H2A C2A single 1.089 0.010 0.989 0.005 -CHL C3A C4A single 1.500 0.020 1.500 0.020 -CHL CMA C3A single 1.524 0.020 1.524 0.020 -CHL H3A C3A single 1.089 0.010 0.989 0.005 -CHL HMA1 CMA single 1.089 0.010 0.989 0.005 -CHL HMA2 CMA single 1.089 0.010 0.989 0.005 -CHL HMA3 CMA single 1.089 0.010 0.989 0.005 -CHL CBA CAA single 1.524 0.020 1.524 0.020 -CHL HAA1 CAA single 1.089 0.010 0.989 0.005 -CHL HAA2 CAA single 1.089 0.010 0.989 0.005 -CHL CGA CBA single 1.510 0.020 1.510 0.020 -CHL HBA1 CBA single 1.089 0.010 0.989 0.005 -CHL HBA2 CBA single 1.089 0.010 0.989 0.005 -CHL O1A CGA deloc 1.220 0.020 1.220 0.020 -CHL O2A CGA deloc 1.454 0.020 1.454 0.020 -CHL C1 O2A single 1.426 0.020 1.426 0.020 -CHL NB C1B single 1.337 0.020 1.337 0.020 -CHL C4B NB single 1.337 0.020 1.337 0.020 -CHL C1B C2B double 1.490 0.020 1.490 0.020 -CHL C2B C3B single 1.490 0.020 1.490 0.020 -CHL CMB C2B single 1.506 0.020 1.506 0.020 -CHL C3B C4B double 1.490 0.020 1.490 0.020 -CHL CAB C3B single 1.483 0.020 1.483 0.020 -CHL HMB1 CMB single 1.089 0.010 0.989 0.005 -CHL HMB2 CMB single 1.089 0.010 0.989 0.005 -CHL HMB3 CMB single 1.089 0.010 0.989 0.005 -CHL CBB CAB double 1.320 0.020 1.320 0.020 -CHL HAB CAB single 1.082 0.013 0.975 0.010 -CHL HBB1 CBB single 1.082 0.013 0.975 0.010 -CHL HBB2 CBB single 1.082 0.013 0.975 0.010 -CHL NC C1C single 1.337 0.020 1.337 0.020 -CHL C4C NC double 1.337 0.020 1.337 0.020 -CHL C1C C2C single 1.490 0.020 1.490 0.020 -CHL C2C C3C double 1.490 0.020 1.490 0.020 -CHL CMC C2C single 1.483 0.020 1.483 0.020 -CHL C3C C4C single 1.490 0.020 1.490 0.020 -CHL CAC C3C single 1.510 0.020 1.510 0.020 -CHL OMC CMC double 1.220 0.020 1.220 0.020 -CHL HMC CMC single 1.082 0.013 0.975 0.010 -CHL CBC CAC single 1.513 0.020 1.513 0.020 -CHL HAC1 CAC single 1.089 0.010 0.989 0.005 -CHL HAC2 CAC single 1.089 0.010 0.989 0.005 -CHL HBC1 CBC single 1.089 0.010 0.989 0.005 -CHL HBC2 CBC single 1.089 0.010 0.989 0.005 -CHL HBC3 CBC single 1.089 0.010 0.989 0.005 -CHL ND C1D single 1.337 0.020 1.337 0.020 -CHL ND C4D single 1.395 0.020 1.395 0.020 -CHL C1D C2D single 1.490 0.020 1.490 0.020 -CHL C2D C3D double 1.490 0.020 1.490 0.020 -CHL CMD C2D single 1.506 0.020 1.506 0.020 -CHL C4D C3D single 1.390 0.020 1.390 0.020 -CHL C3D CAD single 1.490 0.020 1.490 0.020 -CHL HMD1 CMD single 1.089 0.010 0.989 0.005 -CHL HMD2 CMD single 1.089 0.010 0.989 0.005 -CHL HMD3 CMD single 1.089 0.010 0.989 0.005 -CHL OBD CAD double 1.285 0.020 1.285 0.020 -CHL CAD CBD single 1.480 0.020 1.480 0.020 -CHL CBD CGD single 1.500 0.020 1.500 0.020 -CHL HBD CBD single 1.089 0.010 0.989 0.005 -CHL CGD O1D deloc 1.220 0.020 1.220 0.020 -CHL O2D CGD deloc 1.454 0.020 1.454 0.020 -CHL CED O2D single 1.426 0.020 1.426 0.020 -CHL HED1 CED single 1.089 0.010 0.989 0.005 -CHL HED2 CED single 1.089 0.010 0.989 0.005 -CHL HED3 CED single 1.089 0.010 0.989 0.005 -CHL C2 C1 single 1.510 0.020 1.510 0.020 -CHL H11 C1 single 1.089 0.010 0.989 0.005 -CHL H12 C1 single 1.089 0.010 0.989 0.005 -CHL C3 C2 double 1.340 0.020 1.340 0.020 -CHL H2 C2 single 1.082 0.013 0.975 0.010 -CHL C4 C3 single 1.500 0.020 1.500 0.020 -CHL C5 C3 single 1.510 0.020 1.510 0.020 -CHL H41 C4 single 1.089 0.010 0.989 0.005 -CHL H42 C4 single 1.089 0.010 0.989 0.005 -CHL H43 C4 single 1.089 0.010 0.989 0.005 -CHL C6 C5 single 1.524 0.020 1.524 0.020 -CHL H51 C5 single 1.089 0.010 0.989 0.005 -CHL H52 C5 single 1.089 0.010 0.989 0.005 -CHL C7 C6 single 1.524 0.020 1.524 0.020 -CHL H61 C6 single 1.089 0.010 0.989 0.005 -CHL H62 C6 single 1.089 0.010 0.989 0.005 -CHL C8 C7 single 1.524 0.020 1.524 0.020 -CHL H71 C7 single 1.089 0.010 0.989 0.005 -CHL H72 C7 single 1.089 0.010 0.989 0.005 -CHL C9 C8 single 1.524 0.020 1.524 0.020 -CHL C10 C8 single 1.524 0.020 1.524 0.020 -CHL H8 C8 single 1.089 0.010 0.989 0.005 -CHL H91 C9 single 1.089 0.010 0.989 0.005 -CHL H92 C9 single 1.089 0.010 0.989 0.005 -CHL H93 C9 single 1.089 0.010 0.989 0.005 -CHL C11 C10 single 1.524 0.020 1.524 0.020 -CHL H101 C10 single 1.089 0.010 0.989 0.005 -CHL H102 C10 single 1.089 0.010 0.989 0.005 -CHL C12 C11 single 1.524 0.020 1.524 0.020 -CHL H111 C11 single 1.089 0.010 0.989 0.005 -CHL H112 C11 single 1.089 0.010 0.989 0.005 -CHL C13 C12 single 1.524 0.020 1.524 0.020 -CHL H121 C12 single 1.089 0.010 0.989 0.005 -CHL H122 C12 single 1.089 0.010 0.989 0.005 -CHL C14 C13 single 1.524 0.020 1.524 0.020 -CHL C15 C13 single 1.524 0.020 1.524 0.020 -CHL H13 C13 single 1.089 0.010 0.989 0.005 -CHL H141 C14 single 1.089 0.010 0.989 0.005 -CHL H142 C14 single 1.089 0.010 0.989 0.005 -CHL H143 C14 single 1.089 0.010 0.989 0.005 -CHL C16 C15 single 1.524 0.020 1.524 0.020 -CHL H151 C15 single 1.089 0.010 0.989 0.005 -CHL H152 C15 single 1.089 0.010 0.989 0.005 -CHL C17 C16 single 1.524 0.020 1.524 0.020 -CHL H161 C16 single 1.089 0.010 0.989 0.005 -CHL H162 C16 single 1.089 0.010 0.989 0.005 -CHL C18 C17 single 1.524 0.020 1.524 0.020 -CHL H171 C17 single 1.089 0.010 0.989 0.005 -CHL H172 C17 single 1.089 0.010 0.989 0.005 -CHL C19 C18 single 1.524 0.020 1.524 0.020 -CHL C20 C18 single 1.524 0.020 1.524 0.020 -CHL H18 C18 single 1.089 0.010 0.989 0.005 -CHL H191 C19 single 1.089 0.010 0.989 0.005 -CHL H192 C19 single 1.089 0.010 0.989 0.005 -CHL H193 C19 single 1.089 0.010 0.989 0.005 -CHL H201 C20 single 1.089 0.010 0.989 0.005 -CHL H202 C20 single 1.089 0.010 0.989 0.005 -CHL H203 C20 single 1.089 0.010 0.989 0.005 +CHL MG NA SINGLE n 2.09 0.04 2.09 0.04 +CHL MG NB SINGLE n 2.09 0.04 2.09 0.04 +CHL MG NC SINGLE n 2.09 0.04 2.09 0.04 +CHL MG ND SINGLE n 2.09 0.04 2.09 0.04 +CHL CHA C1A SINGLE n 1.381 0.0127 1.381 0.0127 +CHL CHA C4D DOUBLE n 1.461 0.0200 1.461 0.0200 +CHL CHA CBD SINGLE n 1.518 0.0100 1.518 0.0100 +CHL CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +CHL CHB C1B SINGLE n 1.435 0.0190 1.435 0.0190 +CHL CHC C4B SINGLE n 1.407 0.0200 1.407 0.0200 +CHL CHC C1C DOUBLE n 1.407 0.0200 1.407 0.0200 +CHL CHD C4C SINGLE n 1.393 0.0200 1.393 0.0200 +CHL CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +CHL NA C1A DOUBLE n 1.369 0.0152 1.369 0.0152 +CHL NA C4A SINGLE n 1.349 0.0124 1.349 0.0124 +CHL C1A C2A SINGLE n 1.510 0.0135 1.510 0.0135 +CHL C2A C3A SINGLE n 1.558 0.0100 1.558 0.0100 +CHL C2A CAA SINGLE n 1.530 0.0133 1.530 0.0133 +CHL C3A C4A SINGLE n 1.522 0.0143 1.522 0.0143 +CHL C3A CMA SINGLE n 1.522 0.0172 1.522 0.0172 +CHL CAA CBA SINGLE n 1.526 0.0118 1.526 0.0118 +CHL CBA CGA SINGLE n 1.498 0.0167 1.498 0.0167 +CHL CGA O1A DOUBLE n 1.205 0.0181 1.205 0.0181 +CHL CGA O2A SINGLE n 1.343 0.0157 1.343 0.0157 +CHL O2A C1 SINGLE n 1.447 0.0143 1.447 0.0143 +CHL NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +CHL NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +CHL C1B C2B DOUBLE y 1.379 0.0175 1.379 0.0175 +CHL C2B C3B SINGLE y 1.401 0.0200 1.401 0.0200 +CHL C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +CHL C3B C4B DOUBLE y 1.388 0.0111 1.388 0.0111 +CHL C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +CHL CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +CHL NC C1C SINGLE y 1.388 0.0142 1.388 0.0142 +CHL NC C4C DOUBLE y 1.350 0.0200 1.350 0.0200 +CHL C1C C2C SINGLE y 1.388 0.0111 1.388 0.0111 +CHL C2C C3C DOUBLE y 1.410 0.0200 1.410 0.0200 +CHL C2C CMC SINGLE n 1.443 0.0123 1.443 0.0123 +CHL C3C C4C SINGLE y 1.375 0.0146 1.375 0.0146 +CHL C3C CAC SINGLE n 1.502 0.0100 1.502 0.0100 +CHL CMC OMC DOUBLE n 1.213 0.0100 1.213 0.0100 +CHL CAC CBC SINGLE n 1.522 0.0170 1.522 0.0170 +CHL ND C1D SINGLE y 1.388 0.0200 1.388 0.0200 +CHL ND C4D SINGLE y 1.388 0.0200 1.388 0.0200 +CHL C1D C2D SINGLE y 1.403 0.0200 1.403 0.0200 +CHL C2D C3D DOUBLE y 1.421 0.0200 1.421 0.0200 +CHL C2D CMD SINGLE n 1.493 0.0100 1.493 0.0100 +CHL C3D C4D SINGLE y 1.395 0.0200 1.395 0.0200 +CHL C3D CAD SINGLE n 1.467 0.0164 1.467 0.0164 +CHL CAD OBD DOUBLE n 1.223 0.0100 1.223 0.0100 +CHL CAD CBD SINGLE n 1.579 0.0100 1.579 0.0100 +CHL CBD CGD SINGLE n 1.518 0.0100 1.518 0.0100 +CHL CGD O1D DOUBLE n 1.200 0.0109 1.200 0.0109 +CHL CGD O2D SINGLE n 1.331 0.0167 1.331 0.0167 +CHL O2D CED SINGLE n 1.449 0.0100 1.449 0.0100 +CHL C1 C2 SINGLE n 1.481 0.0200 1.481 0.0200 +CHL C2 C3 DOUBLE n 1.330 0.0100 1.330 0.0100 +CHL C3 C4 SINGLE n 1.506 0.0100 1.506 0.0100 +CHL C3 C5 SINGLE n 1.510 0.0101 1.510 0.0101 +CHL C5 C6 SINGLE n 1.515 0.0200 1.515 0.0200 +CHL C6 C7 SINGLE n 1.518 0.0200 1.518 0.0200 +CHL C7 C8 SINGLE n 1.516 0.0200 1.516 0.0200 +CHL C8 C9 SINGLE n 1.524 0.0200 1.524 0.0200 +CHL C8 C10 SINGLE n 1.516 0.0200 1.516 0.0200 +CHL C10 C11 SINGLE n 1.531 0.0135 1.531 0.0135 +CHL C11 C12 SINGLE n 1.531 0.0135 1.531 0.0135 +CHL C12 C13 SINGLE n 1.516 0.0200 1.516 0.0200 +CHL C13 C14 SINGLE n 1.524 0.0200 1.524 0.0200 +CHL C13 C15 SINGLE n 1.516 0.0200 1.516 0.0200 +CHL C15 C16 SINGLE n 1.531 0.0135 1.531 0.0135 +CHL C16 C17 SINGLE n 1.531 0.0135 1.531 0.0135 +CHL C17 C18 SINGLE n 1.508 0.0200 1.508 0.0200 +CHL C18 C19 SINGLE n 1.519 0.0200 1.519 0.0200 +CHL C18 C20 SINGLE n 1.519 0.0200 1.519 0.0200 +CHL CHB H1 SINGLE n 1.085 0.0150 0.944 0.0100 +CHL CHC H2 SINGLE n 1.085 0.0150 0.948 0.0107 +CHL CHD H3 SINGLE n 1.085 0.0150 0.948 0.0107 +CHL C2A H67 SINGLE n 1.092 0.0100 0.992 0.0161 +CHL C3A H68 SINGLE n 1.092 0.0100 0.994 0.0103 +CHL CMA H4 SINGLE n 1.092 0.0100 0.975 0.0200 +CHL CMA H5 SINGLE n 1.092 0.0100 0.975 0.0200 +CHL CMA H6 SINGLE n 1.092 0.0100 0.975 0.0200 +CHL CAA H7 SINGLE n 1.092 0.0100 0.985 0.0191 +CHL CAA H8 SINGLE n 1.092 0.0100 0.985 0.0191 +CHL CBA H9 SINGLE n 1.092 0.0100 0.981 0.0172 +CHL CBA H10 SINGLE n 1.092 0.0100 0.981 0.0172 +CHL CMB H11 SINGLE n 1.092 0.0100 0.971 0.0135 +CHL CMB H12 SINGLE n 1.092 0.0100 0.971 0.0135 +CHL CMB H13 SINGLE n 1.092 0.0100 0.971 0.0135 +CHL CAB H14 SINGLE n 1.085 0.0150 0.945 0.0100 +CHL CBB H15 SINGLE n 1.085 0.0150 0.943 0.0100 +CHL CBB H16 SINGLE n 1.085 0.0150 0.943 0.0100 +CHL CMC H17 SINGLE n 1.085 0.0150 0.944 0.0188 +CHL CAC H18 SINGLE n 1.092 0.0100 0.985 0.0107 +CHL CAC H19 SINGLE n 1.092 0.0100 0.985 0.0107 +CHL CBC H20 SINGLE n 1.092 0.0100 0.975 0.0134 +CHL CBC H21 SINGLE n 1.092 0.0100 0.975 0.0134 +CHL CBC H22 SINGLE n 1.092 0.0100 0.975 0.0134 +CHL CMD H23 SINGLE n 1.092 0.0100 0.972 0.0113 +CHL CMD H24 SINGLE n 1.092 0.0100 0.972 0.0113 +CHL CMD H25 SINGLE n 1.092 0.0100 0.972 0.0113 +CHL CBD H26 SINGLE n 1.092 0.0100 0.995 0.0100 +CHL CED H27 SINGLE n 1.092 0.0100 0.971 0.0163 +CHL CED H28 SINGLE n 1.092 0.0100 0.971 0.0163 +CHL CED H29 SINGLE n 1.092 0.0100 0.971 0.0163 +CHL C1 H30 SINGLE n 1.092 0.0100 0.982 0.0200 +CHL C1 H31 SINGLE n 1.092 0.0100 0.982 0.0200 +CHL C2 H32 SINGLE n 1.085 0.0150 0.943 0.0155 +CHL C4 H33 SINGLE n 1.092 0.0100 0.969 0.0191 +CHL C4 H34 SINGLE n 1.092 0.0100 0.969 0.0191 +CHL C4 H35 SINGLE n 1.092 0.0100 0.969 0.0191 +CHL C5 H36 SINGLE n 1.092 0.0100 0.977 0.0121 +CHL C5 H37 SINGLE n 1.092 0.0100 0.977 0.0121 +CHL C6 H38 SINGLE n 1.092 0.0100 0.982 0.0161 +CHL C6 H39 SINGLE n 1.092 0.0100 0.982 0.0161 +CHL C7 H40 SINGLE n 1.092 0.0100 0.982 0.0111 +CHL C7 H41 SINGLE n 1.092 0.0100 0.982 0.0111 +CHL C8 H42 SINGLE n 1.092 0.0100 0.994 0.0103 +CHL C9 H43 SINGLE n 1.092 0.0100 0.972 0.0156 +CHL C9 H44 SINGLE n 1.092 0.0100 0.972 0.0156 +CHL C9 H45 SINGLE n 1.092 0.0100 0.972 0.0156 +CHL C10 H46 SINGLE n 1.092 0.0100 0.982 0.0111 +CHL C10 H47 SINGLE n 1.092 0.0100 0.982 0.0111 +CHL C11 H48 SINGLE n 1.092 0.0100 0.982 0.0163 +CHL C11 H49 SINGLE n 1.092 0.0100 0.982 0.0163 +CHL C12 H50 SINGLE n 1.092 0.0100 0.982 0.0111 +CHL C12 H51 SINGLE n 1.092 0.0100 0.982 0.0111 +CHL C13 H52 SINGLE n 1.092 0.0100 0.994 0.0103 +CHL C14 H53 SINGLE n 1.092 0.0100 0.972 0.0156 +CHL C14 H54 SINGLE n 1.092 0.0100 0.972 0.0156 +CHL C14 H55 SINGLE n 1.092 0.0100 0.972 0.0156 +CHL C15 H56 SINGLE n 1.092 0.0100 0.982 0.0111 +CHL C15 H69 SINGLE n 1.092 0.0100 0.982 0.0111 +CHL C16 H57 SINGLE n 1.092 0.0100 0.982 0.0163 +CHL C16 H70 SINGLE n 1.092 0.0100 0.982 0.0163 +CHL C17 H58 SINGLE n 1.092 0.0100 0.982 0.0111 +CHL C17 H59 SINGLE n 1.092 0.0100 0.982 0.0111 +CHL C18 H60 SINGLE n 1.092 0.0100 0.992 0.0164 +CHL C19 H61 SINGLE n 1.092 0.0100 0.972 0.0156 +CHL C19 H62 SINGLE n 1.092 0.0100 0.972 0.0156 +CHL C19 H63 SINGLE n 1.092 0.0100 0.972 0.0156 +CHL C20 H64 SINGLE n 1.092 0.0100 0.972 0.0156 +CHL C20 H65 SINGLE n 1.092 0.0100 0.972 0.0156 +CHL C20 H66 SINGLE n 1.092 0.0100 0.972 0.0156 loop_ _chem_comp_angle.comp_id @@ -469,278 +611,278 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CHL O1D CGD O2D 119.000 3.000 -CHL O1D CGD CBD 120.500 3.000 -CHL O2D CGD CBD 120.000 3.000 -CHL CGD O2D CED 120.000 3.000 -CHL O2D CED HED3 109.470 3.000 -CHL O2D CED HED2 109.470 3.000 -CHL O2D CED HED1 109.470 3.000 -CHL HED3 CED HED2 109.470 3.000 -CHL HED3 CED HED1 109.470 3.000 -CHL HED2 CED HED1 109.470 3.000 -CHL CGD CBD HBD 108.810 3.000 -CHL CGD CBD CAD 109.500 3.000 -CHL CGD CBD CHA 109.500 3.000 -CHL HBD CBD CAD 109.470 3.000 -CHL HBD CBD CHA 109.470 3.000 -CHL CAD CBD CHA 109.500 3.000 -CHL CBD CAD OBD 108.000 3.000 -CHL CBD CAD C3D 108.000 3.000 -CHL OBD CAD C3D 108.000 3.000 -CHL CAD C3D C2D 108.000 3.000 -CHL CAD C3D C4D 108.000 3.000 -CHL C2D C3D C4D 108.000 3.000 -CHL C3D C2D CMD 108.000 3.000 -CHL C3D C2D C1D 108.000 3.000 -CHL CMD C2D C1D 126.000 3.000 -CHL C2D CMD HMD3 109.470 3.000 -CHL C2D CMD HMD2 109.470 3.000 -CHL C2D CMD HMD1 109.470 3.000 -CHL HMD3 CMD HMD2 109.470 3.000 -CHL HMD3 CMD HMD1 109.470 3.000 -CHL HMD2 CMD HMD1 109.470 3.000 -CHL C2D C1D CHD 117.000 3.000 -CHL C2D C1D ND 108.000 3.000 -CHL CHD C1D ND 108.000 3.000 -CHL C1D CHD HHD 120.000 3.000 -CHL C1D CHD C4C 120.000 3.000 -CHL HHD CHD C4C 120.000 3.000 -CHL C3D C4D ND 108.000 3.000 -CHL C3D C4D CHA 108.000 3.000 -CHL ND C4D CHA 108.000 3.000 -CHL C4D ND MG 108.000 3.000 -CHL C4D ND C1D 108.000 3.000 -CHL MG ND C1D 126.000 3.000 -CHL ND MG NC 90.000 3.000 -CHL ND MG NB 180.000 3.000 -CHL ND MG NA 90.000 3.000 -CHL NC MG NB 90.000 3.000 -CHL NC MG NA 180.000 3.000 -CHL NB MG NA 90.000 3.000 -CHL MG NC C4C 126.000 3.000 -CHL MG NC C1C 126.000 3.000 -CHL C4C NC C1C 108.000 3.000 -CHL NC C4C C3C 108.000 3.000 -CHL NC C4C CHD 108.000 3.000 -CHL C3C C4C CHD 117.000 3.000 -CHL C4C C3C CAC 126.000 3.000 -CHL C4C C3C C2C 108.000 3.000 -CHL CAC C3C C2C 126.000 3.000 -CHL C3C CAC HAC1 109.470 3.000 -CHL C3C CAC HAC2 109.470 3.000 -CHL C3C CAC CBC 109.470 3.000 -CHL HAC1 CAC HAC2 107.900 3.000 -CHL HAC1 CAC CBC 109.470 3.000 -CHL HAC2 CAC CBC 109.470 3.000 -CHL CAC CBC HBC3 109.470 3.000 -CHL CAC CBC HBC2 109.470 3.000 -CHL CAC CBC HBC1 109.470 3.000 -CHL HBC3 CBC HBC2 109.470 3.000 -CHL HBC3 CBC HBC1 109.470 3.000 -CHL HBC2 CBC HBC1 109.470 3.000 -CHL C3C C2C CMC 117.000 3.000 -CHL C3C C2C C1C 108.000 3.000 -CHL CMC C2C C1C 117.000 3.000 -CHL C2C CMC HMC 120.000 3.000 -CHL C2C CMC OMC 120.000 3.000 -CHL HMC CMC OMC 123.000 3.000 -CHL C2C C1C CHC 117.000 3.000 -CHL C2C C1C NC 108.000 3.000 -CHL CHC C1C NC 108.000 3.000 -CHL C1C CHC HHC 120.000 3.000 -CHL C1C CHC C4B 120.000 3.000 -CHL HHC CHC C4B 120.000 3.000 -CHL MG NB C4B 126.000 3.000 -CHL MG NB C1B 126.000 3.000 -CHL C4B NB C1B 108.000 3.000 -CHL NB C4B C3B 108.000 3.000 -CHL NB C4B CHC 108.000 3.000 -CHL C3B C4B CHC 117.000 3.000 -CHL C4B C3B CAB 117.000 3.000 -CHL C4B C3B C2B 108.000 3.000 -CHL CAB C3B C2B 117.000 3.000 -CHL C3B CAB HAB 120.000 3.000 -CHL C3B CAB CBB 120.000 3.000 -CHL HAB CAB CBB 120.000 3.000 -CHL CAB CBB HBB2 120.000 3.000 -CHL CAB CBB HBB1 120.000 3.000 -CHL HBB2 CBB HBB1 120.000 3.000 -CHL C3B C2B CMB 126.000 3.000 -CHL C3B C2B C1B 108.000 3.000 -CHL CMB C2B C1B 126.000 3.000 -CHL C2B CMB HMB3 109.470 3.000 -CHL C2B CMB HMB2 109.470 3.000 -CHL C2B CMB HMB1 109.470 3.000 -CHL HMB3 CMB HMB2 109.470 3.000 -CHL HMB3 CMB HMB1 109.470 3.000 -CHL HMB2 CMB HMB1 109.470 3.000 -CHL C2B C1B CHB 117.000 3.000 -CHL C2B C1B NB 108.000 3.000 -CHL CHB C1B NB 108.000 3.000 -CHL C1B CHB HHB 120.000 3.000 -CHL C1B CHB C4A 120.000 3.000 -CHL HHB CHB C4A 120.000 3.000 -CHL CBD CHA C1A 108.000 3.000 -CHL CBD CHA C4D 108.000 3.000 -CHL C1A CHA C4D 108.000 3.000 -CHL CHA C1A NA 120.000 3.000 -CHL CHA C1A C2A 120.000 3.000 -CHL NA C1A C2A 116.500 3.000 -CHL C1A NA C4A 120.000 3.000 -CHL C1A NA MG 120.000 3.000 -CHL C4A NA MG 120.000 3.000 -CHL NA C4A C3A 116.500 3.000 -CHL NA C4A CHB 116.500 3.000 -CHL C3A C4A CHB 120.000 3.000 -CHL C4A C3A H3A 108.810 3.000 -CHL C4A C3A CMA 109.470 3.000 -CHL C4A C3A C2A 109.470 3.000 -CHL H3A C3A CMA 108.340 3.000 -CHL H3A C3A C2A 108.340 3.000 -CHL CMA C3A C2A 111.000 3.000 -CHL C3A CMA HMA3 109.470 3.000 -CHL C3A CMA HMA2 109.470 3.000 -CHL C3A CMA HMA1 109.470 3.000 -CHL HMA3 CMA HMA2 109.470 3.000 -CHL HMA3 CMA HMA1 109.470 3.000 -CHL HMA2 CMA HMA1 109.470 3.000 -CHL C3A C2A H2A 108.340 3.000 -CHL C3A C2A CAA 111.000 3.000 -CHL C3A C2A C1A 109.470 3.000 -CHL H2A C2A CAA 108.340 3.000 -CHL H2A C2A C1A 108.810 3.000 -CHL CAA C2A C1A 109.470 3.000 -CHL C2A CAA HAA1 109.470 3.000 -CHL C2A CAA HAA2 109.470 3.000 -CHL C2A CAA CBA 111.000 3.000 -CHL HAA1 CAA HAA2 107.900 3.000 -CHL HAA1 CAA CBA 109.470 3.000 -CHL HAA2 CAA CBA 109.470 3.000 -CHL CAA CBA HBA1 109.470 3.000 -CHL CAA CBA HBA2 109.470 3.000 -CHL CAA CBA CGA 109.470 3.000 -CHL HBA1 CBA HBA2 107.900 3.000 -CHL HBA1 CBA CGA 109.470 3.000 -CHL HBA2 CBA CGA 109.470 3.000 -CHL CBA CGA O1A 120.500 3.000 -CHL CBA CGA O2A 120.000 3.000 -CHL O1A CGA O2A 119.000 3.000 -CHL CGA O2A C1 120.000 3.000 -CHL O2A C1 H11 109.470 3.000 -CHL O2A C1 H12 109.470 3.000 -CHL O2A C1 C2 109.500 3.000 -CHL H11 C1 H12 107.900 3.000 -CHL H11 C1 C2 109.470 3.000 -CHL H12 C1 C2 109.470 3.000 -CHL C1 C2 H2 120.000 3.000 -CHL C1 C2 C3 120.500 3.000 -CHL H2 C2 C3 120.000 3.000 -CHL C2 C3 C4 120.000 3.000 -CHL C2 C3 C5 120.000 3.000 -CHL C4 C3 C5 120.000 3.000 -CHL C3 C4 H43 109.470 3.000 -CHL C3 C4 H42 109.470 3.000 -CHL C3 C4 H41 109.470 3.000 -CHL H43 C4 H42 109.470 3.000 -CHL H43 C4 H41 109.470 3.000 -CHL H42 C4 H41 109.470 3.000 -CHL C3 C5 H51 109.470 3.000 -CHL C3 C5 H52 109.470 3.000 -CHL C3 C5 C6 109.470 3.000 -CHL H51 C5 H52 107.900 3.000 -CHL H51 C5 C6 109.470 3.000 -CHL H52 C5 C6 109.470 3.000 -CHL C5 C6 H61 109.470 3.000 -CHL C5 C6 H62 109.470 3.000 -CHL C5 C6 C7 111.000 3.000 -CHL H61 C6 H62 107.900 3.000 -CHL H61 C6 C7 109.470 3.000 -CHL H62 C6 C7 109.470 3.000 -CHL C6 C7 H71 109.470 3.000 -CHL C6 C7 H72 109.470 3.000 -CHL C6 C7 C8 111.000 3.000 -CHL H71 C7 H72 107.900 3.000 -CHL H71 C7 C8 109.470 3.000 -CHL H72 C7 C8 109.470 3.000 -CHL C7 C8 H8 108.340 3.000 -CHL C7 C8 C9 111.000 3.000 -CHL C7 C8 C10 109.470 3.000 -CHL H8 C8 C9 108.340 3.000 -CHL H8 C8 C10 108.340 3.000 -CHL C9 C8 C10 111.000 3.000 -CHL C8 C9 H93 109.470 3.000 -CHL C8 C9 H92 109.470 3.000 -CHL C8 C9 H91 109.470 3.000 -CHL H93 C9 H92 109.470 3.000 -CHL H93 C9 H91 109.470 3.000 -CHL H92 C9 H91 109.470 3.000 -CHL C8 C10 H101 109.470 3.000 -CHL C8 C10 H102 109.470 3.000 -CHL C8 C10 C11 111.000 3.000 -CHL H101 C10 H102 107.900 3.000 -CHL H101 C10 C11 109.470 3.000 -CHL H102 C10 C11 109.470 3.000 -CHL C10 C11 H111 109.470 3.000 -CHL C10 C11 H112 109.470 3.000 -CHL C10 C11 C12 111.000 3.000 -CHL H111 C11 H112 107.900 3.000 -CHL H111 C11 C12 109.470 3.000 -CHL H112 C11 C12 109.470 3.000 -CHL C11 C12 H121 109.470 3.000 -CHL C11 C12 H122 109.470 3.000 -CHL C11 C12 C13 111.000 3.000 -CHL H121 C12 H122 107.900 3.000 -CHL H121 C12 C13 109.470 3.000 -CHL H122 C12 C13 109.470 3.000 -CHL C12 C13 H13 108.340 3.000 -CHL C12 C13 C14 111.000 3.000 -CHL C12 C13 C15 109.470 3.000 -CHL H13 C13 C14 108.340 3.000 -CHL H13 C13 C15 108.340 3.000 -CHL C14 C13 C15 111.000 3.000 -CHL C13 C14 H143 109.470 3.000 -CHL C13 C14 H142 109.470 3.000 -CHL C13 C14 H141 109.470 3.000 -CHL H143 C14 H142 109.470 3.000 -CHL H143 C14 H141 109.470 3.000 -CHL H142 C14 H141 109.470 3.000 -CHL C13 C15 H151 109.470 3.000 -CHL C13 C15 H152 109.470 3.000 -CHL C13 C15 C16 111.000 3.000 -CHL H151 C15 H152 107.900 3.000 -CHL H151 C15 C16 109.470 3.000 -CHL H152 C15 C16 109.470 3.000 -CHL C15 C16 H161 109.470 3.000 -CHL C15 C16 H162 109.470 3.000 -CHL C15 C16 C17 111.000 3.000 -CHL H161 C16 H162 107.900 3.000 -CHL H161 C16 C17 109.470 3.000 -CHL H162 C16 C17 109.470 3.000 -CHL C16 C17 H171 109.470 3.000 -CHL C16 C17 H172 109.470 3.000 -CHL C16 C17 C18 111.000 3.000 -CHL H171 C17 H172 107.900 3.000 -CHL H171 C17 C18 109.470 3.000 -CHL H172 C17 C18 109.470 3.000 -CHL C17 C18 H18 108.340 3.000 -CHL C17 C18 C20 111.000 3.000 -CHL C17 C18 C19 111.000 3.000 -CHL H18 C18 C20 108.340 3.000 -CHL H18 C18 C19 108.340 3.000 -CHL C20 C18 C19 111.000 3.000 -CHL C18 C20 H203 109.470 3.000 -CHL C18 C20 H202 109.470 3.000 -CHL C18 C20 H201 109.470 3.000 -CHL H203 C20 H202 109.470 3.000 -CHL H203 C20 H201 109.470 3.000 -CHL H202 C20 H201 109.470 3.000 -CHL C18 C19 H193 109.470 3.000 -CHL C18 C19 H192 109.470 3.000 -CHL C18 C19 H191 109.470 3.000 -CHL H193 C19 H192 109.470 3.000 -CHL H193 C19 H191 109.470 3.000 -CHL H192 C19 H191 109.470 3.000 +CHL MG NA C1A 125.9545 5.0 +CHL MG NA C4A 125.9545 5.0 +CHL MG NB C1B 127.1020 5.0 +CHL MG NB C4B 127.1020 5.0 +CHL MG NC C1C 127.1020 5.0 +CHL MG NC C4C 127.1020 5.0 +CHL MG ND C1D 126.8340 5.0 +CHL MG ND C4D 126.8340 5.0 +CHL C1A CHA C4D 128.223 3.00 +CHL C1A CHA CBD 126.054 1.50 +CHL C4D CHA CBD 105.724 1.50 +CHL C4A CHB C1B 126.280 3.00 +CHL C4A CHB H1 116.721 1.50 +CHL C1B CHB H1 116.999 3.00 +CHL C4B CHC C1C 124.237 3.00 +CHL C4B CHC H2 117.882 3.00 +CHL C1C CHC H2 117.882 3.00 +CHL C4C CHD C1D 124.237 3.00 +CHL C4C CHD H3 117.882 3.00 +CHL C1D CHD H3 117.882 3.00 +CHL C1A NA C4A 108.091 1.50 +CHL CHA C1A NA 120.852 1.50 +CHL CHA C1A C2A 125.976 1.50 +CHL NA C1A C2A 113.172 1.50 +CHL C1A C2A C3A 101.706 1.50 +CHL C1A C2A CAA 112.476 3.00 +CHL C1A C2A H67 110.823 3.00 +CHL C3A C2A CAA 112.326 3.00 +CHL C3A C2A H67 110.493 3.00 +CHL CAA C2A H67 108.352 2.14 +CHL C2A C3A C4A 101.953 1.50 +CHL C2A C3A CMA 112.414 1.50 +CHL C2A C3A H68 110.907 3.00 +CHL C4A C3A CMA 112.951 1.50 +CHL C4A C3A H68 110.632 3.00 +CHL CMA C3A H68 106.927 3.00 +CHL CHB C4A NA 124.242 1.50 +CHL CHB C4A C3A 122.183 2.05 +CHL NA C4A C3A 113.574 1.50 +CHL C3A CMA H4 109.886 1.50 +CHL C3A CMA H5 109.886 1.50 +CHL C3A CMA H6 109.886 1.50 +CHL H4 CMA H5 109.374 2.18 +CHL H4 CMA H6 109.374 2.18 +CHL H5 CMA H6 109.374 2.18 +CHL C2A CAA CBA 114.776 1.50 +CHL C2A CAA H7 108.647 1.50 +CHL C2A CAA H8 108.647 1.50 +CHL CBA CAA H7 108.901 1.50 +CHL CBA CAA H8 108.901 1.50 +CHL H7 CAA H8 107.711 1.50 +CHL CAA CBA CGA 112.753 3.00 +CHL CAA CBA H9 108.907 1.50 +CHL CAA CBA H10 108.907 1.50 +CHL CGA CBA H9 108.908 1.50 +CHL CGA CBA H10 108.908 1.50 +CHL H9 CBA H10 107.539 1.50 +CHL CBA CGA O1A 125.336 1.50 +CHL CBA CGA O2A 111.652 1.50 +CHL O1A CGA O2A 123.012 1.56 +CHL CGA O2A C1 116.186 3.00 +CHL C1B NB C4B 105.796 3.00 +CHL CHB C1B NB 122.477 3.00 +CHL CHB C1B C2B 128.232 3.00 +CHL NB C1B C2B 109.291 1.50 +CHL C1B C2B C3B 108.186 3.00 +CHL C1B C2B CMB 126.778 1.50 +CHL C3B C2B CMB 125.036 3.00 +CHL C2B C3B C4B 107.432 3.00 +CHL C2B C3B CAB 125.770 3.00 +CHL C4B C3B CAB 126.798 3.00 +CHL CHC C4B NB 121.757 3.00 +CHL CHC C4B C3B 128.949 3.00 +CHL NB C4B C3B 109.294 2.29 +CHL C2B CMB H11 109.572 1.50 +CHL C2B CMB H12 109.572 1.50 +CHL C2B CMB H13 109.572 1.50 +CHL H11 CMB H12 109.322 1.87 +CHL H11 CMB H13 109.322 1.87 +CHL H12 CMB H13 109.322 1.87 +CHL C3B CAB CBB 127.109 3.00 +CHL C3B CAB H14 116.019 1.61 +CHL CBB CAB H14 116.872 2.59 +CHL CAB CBB H15 119.970 1.50 +CHL CAB CBB H16 119.970 1.50 +CHL H15 CBB H16 120.061 1.50 +CHL C1C NC C4C 105.796 3.00 +CHL CHC C1C NC 121.757 3.00 +CHL CHC C1C C2C 128.949 3.00 +CHL NC C1C C2C 109.294 2.29 +CHL C1C C2C C3C 107.432 3.00 +CHL C1C C2C CMC 128.419 3.00 +CHL C3C C2C CMC 124.148 3.00 +CHL C2C C3C C4C 108.186 3.00 +CHL C2C C3C CAC 125.741 1.55 +CHL C4C C3C CAC 126.072 3.00 +CHL CHD C4C NC 122.477 3.00 +CHL CHD C4C C3C 128.232 3.00 +CHL NC C4C C3C 109.291 1.50 +CHL C2C CMC OMC 125.241 2.01 +CHL C2C CMC H17 117.196 1.50 +CHL OMC CMC H17 117.560 1.50 +CHL C3C CAC CBC 112.705 1.50 +CHL C3C CAC H18 109.068 1.50 +CHL C3C CAC H19 109.068 1.50 +CHL CBC CAC H18 108.996 1.50 +CHL CBC CAC H19 108.996 1.50 +CHL H18 CAC H19 107.849 1.50 +CHL CAC CBC H20 109.532 1.50 +CHL CAC CBC H21 109.532 1.50 +CHL CAC CBC H22 109.532 1.50 +CHL H20 CBC H21 109.323 2.47 +CHL H20 CBC H22 109.323 2.47 +CHL H21 CBC H22 109.323 2.47 +CHL C1D ND C4D 106.332 3.00 +CHL CHD C1D ND 122.578 3.00 +CHL CHD C1D C2D 128.332 3.00 +CHL ND C1D C2D 109.090 1.50 +CHL C1D C2D C3D 107.688 3.00 +CHL C1D C2D CMD 126.278 3.00 +CHL C3D C2D CMD 126.034 2.54 +CHL C2D C3D C4D 108.166 3.00 +CHL C2D C3D CAD 143.238 2.44 +CHL C4D C3D CAD 108.596 3.00 +CHL CHA C4D ND 138.344 3.00 +CHL CHA C4D C3D 112.932 3.00 +CHL ND C4D C3D 108.723 3.00 +CHL C2D CMD H23 109.553 1.50 +CHL C2D CMD H24 109.553 1.50 +CHL C2D CMD H25 109.553 1.50 +CHL H23 CMD H24 109.464 1.50 +CHL H23 CMD H25 109.464 1.50 +CHL H24 CMD H25 109.464 1.50 +CHL C3D CAD OBD 130.496 1.50 +CHL C3D CAD CBD 106.575 1.50 +CHL OBD CAD CBD 122.928 1.50 +CHL CHA CBD CAD 104.366 1.50 +CHL CHA CBD CGD 112.379 1.50 +CHL CHA CBD H26 109.659 1.50 +CHL CAD CBD CGD 108.936 3.00 +CHL CAD CBD H26 112.478 3.00 +CHL CGD CBD H26 108.997 2.84 +CHL CBD CGD O1D 124.250 1.50 +CHL CBD CGD O2D 112.094 1.50 +CHL O1D CGD O2D 123.655 1.75 +CHL CGD O2D CED 116.110 1.50 +CHL O2D CED H27 109.385 1.50 +CHL O2D CED H28 109.385 1.50 +CHL O2D CED H29 109.385 1.50 +CHL H27 CED H28 109.526 2.98 +CHL H27 CED H29 109.526 2.98 +CHL H28 CED H29 109.526 2.98 +CHL O2A C1 C2 109.743 3.00 +CHL O2A C1 H30 109.337 1.50 +CHL O2A C1 H31 109.337 1.50 +CHL C2 C1 H30 109.744 1.70 +CHL C2 C1 H31 109.744 1.70 +CHL H30 C1 H31 108.530 1.50 +CHL C1 C2 C3 126.687 1.50 +CHL C1 C2 H32 116.859 3.00 +CHL C3 C2 H32 116.454 1.50 +CHL C2 C3 C4 123.136 3.00 +CHL C2 C3 C5 121.464 3.00 +CHL C4 C3 C5 115.400 1.50 +CHL C3 C4 H33 109.593 1.50 +CHL C3 C4 H34 109.593 1.50 +CHL C3 C4 H35 109.593 1.50 +CHL H33 C4 H34 109.310 2.16 +CHL H33 C4 H35 109.310 2.16 +CHL H34 C4 H35 109.310 2.16 +CHL C3 C5 C6 113.665 2.18 +CHL C3 C5 H36 108.787 1.50 +CHL C3 C5 H37 108.787 1.50 +CHL C6 C5 H36 108.443 1.50 +CHL C6 C5 H37 108.443 1.50 +CHL H36 C5 H37 107.670 1.50 +CHL C5 C6 C7 113.945 2.56 +CHL C5 C6 H38 108.455 2.25 +CHL C5 C6 H39 108.455 2.25 +CHL C7 C6 H38 108.686 1.50 +CHL C7 C6 H39 108.686 1.50 +CHL H38 C6 H39 107.566 1.82 +CHL C6 C7 C8 113.555 1.50 +CHL C6 C7 H40 108.411 1.50 +CHL C6 C7 H41 108.411 1.50 +CHL C8 C7 H40 108.535 1.50 +CHL C8 C7 H41 108.535 1.50 +CHL H40 C7 H41 107.516 1.50 +CHL C7 C8 C9 111.582 1.50 +CHL C7 C8 C10 112.181 3.00 +CHL C7 C8 H42 106.964 2.50 +CHL C9 C8 C10 111.582 1.50 +CHL C9 C8 H42 108.047 1.59 +CHL C10 C8 H42 106.964 2.50 +CHL C8 C9 H43 109.709 1.50 +CHL C8 C9 H44 109.709 1.50 +CHL C8 C9 H45 109.709 1.50 +CHL H43 C9 H44 109.390 1.50 +CHL H43 C9 H45 109.390 1.50 +CHL H44 C9 H45 109.390 1.50 +CHL C8 C10 C11 113.555 1.50 +CHL C8 C10 H46 108.535 1.50 +CHL C8 C10 H47 108.535 1.50 +CHL C11 C10 H46 108.411 1.50 +CHL C11 C10 H47 108.411 1.50 +CHL H46 C10 H47 107.516 1.50 +CHL C10 C11 C12 114.412 3.00 +CHL C10 C11 H48 108.686 1.50 +CHL C10 C11 H49 108.686 1.50 +CHL C12 C11 H48 108.686 1.50 +CHL C12 C11 H49 108.686 1.50 +CHL H48 C11 H49 107.566 1.82 +CHL C11 C12 C13 113.555 1.50 +CHL C11 C12 H50 108.411 1.50 +CHL C11 C12 H51 108.411 1.50 +CHL C13 C12 H50 108.535 1.50 +CHL C13 C12 H51 108.535 1.50 +CHL H50 C12 H51 107.516 1.50 +CHL C12 C13 C14 111.582 1.50 +CHL C12 C13 C15 112.181 3.00 +CHL C12 C13 H52 106.964 2.50 +CHL C14 C13 C15 111.582 1.50 +CHL C14 C13 H52 108.047 1.59 +CHL C15 C13 H52 106.964 2.50 +CHL C13 C14 H53 109.709 1.50 +CHL C13 C14 H54 109.709 1.50 +CHL C13 C14 H55 109.709 1.50 +CHL H53 C14 H54 109.390 1.50 +CHL H53 C14 H55 109.390 1.50 +CHL H54 C14 H55 109.390 1.50 +CHL C13 C15 C16 113.555 1.50 +CHL C13 C15 H56 108.535 1.50 +CHL C13 C15 H69 108.535 1.50 +CHL C16 C15 H56 108.411 1.50 +CHL C16 C15 H69 108.411 1.50 +CHL H56 C15 H69 107.516 1.50 +CHL C15 C16 C17 114.412 3.00 +CHL C15 C16 H57 108.686 1.50 +CHL C15 C16 H70 108.686 1.50 +CHL C17 C16 H57 108.686 1.50 +CHL C17 C16 H70 108.686 1.50 +CHL H57 C16 H70 107.566 1.82 +CHL C16 C17 C18 115.401 1.50 +CHL C16 C17 H58 108.411 1.50 +CHL C16 C17 H59 108.411 1.50 +CHL C18 C17 H58 108.450 1.50 +CHL C18 C17 H59 108.450 1.50 +CHL H58 C17 H59 107.516 1.50 +CHL C17 C18 C19 111.499 3.00 +CHL C17 C18 C20 111.499 3.00 +CHL C17 C18 H60 107.743 1.50 +CHL C19 C18 C20 110.647 1.82 +CHL C19 C18 H60 107.962 1.81 +CHL C20 C18 H60 107.962 1.81 +CHL C18 C19 H61 109.527 1.50 +CHL C18 C19 H62 109.527 1.50 +CHL C18 C19 H63 109.527 1.50 +CHL H61 C19 H62 109.390 1.50 +CHL H61 C19 H63 109.390 1.50 +CHL H62 C19 H63 109.390 1.50 +CHL C18 C20 H64 109.527 1.50 +CHL C18 C20 H65 109.527 1.50 +CHL C18 C20 H66 109.527 1.50 +CHL H64 C20 H65 109.390 1.50 +CHL H64 C20 H66 109.390 1.50 +CHL H65 C20 H66 109.390 1.50 +CHL NC MG NB 87.68 4.56 +CHL NC MG ND 87.68 4.56 +CHL NC MG NA 156.75 5.59 +CHL NB MG ND 156.75 5.59 +CHL NB MG NA 87.68 4.56 +CHL ND MG NA 87.68 4.56 loop_ _chem_comp_tor.comp_id @@ -752,76 +894,72 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CHL var_1 O1D CGD O2D CED -25.468 20.000 1 -CHL var_2 CGD O2D CED HED1 168.820 20.000 1 -CHL var_3 O1D CGD CBD CHA 39.822 20.000 3 -CHL CONST_1 CGD CBD CAD C3D 120.000 0.000 0 -CHL CONST_2 CBD CAD C3D C4D 0.000 0.000 0 -CHL CONST_3 CAD C3D C2D C1D 180.000 0.000 0 -CHL var_4 C3D C2D CMD HMD1 -68.543 20.000 1 -CHL CONST_4 C3D C2D C1D CHD 180.000 0.000 0 -CHL var_5 C2D C1D CHD C4C 180.000 20.000 1 -CHL var_6 C1D CHD C4C NC 0.000 20.000 1 -CHL CONST_5 CAD C3D C4D ND 180.000 0.000 0 -CHL CONST_6 C3D C4D ND MG 180.000 0.000 0 -CHL CONST_7 C4D ND C1D C2D 0.000 0.000 0 -CHL var_7 C1D ND MG NC 0.000 20.000 1 -CHL var_8 C1A NA MG ND 0.000 20.000 1 -CHL var_9 C4C NC MG ND 0.000 20.000 1 -CHL CONST_8 MG NC C1C C2C 180.000 0.000 0 -CHL CONST_9 MG NC C4C C3C 180.000 0.000 0 -CHL CONST_10 NC C4C C3C C2C 0.000 0.000 0 -CHL var_10 C4C C3C CAC CBC -98.122 20.000 2 -CHL var_11 C3C CAC CBC HBC1 33.140 20.000 3 -CHL CONST_11 C4C C3C C2C C1C 0.000 0.000 0 -CHL var_12 C3C C2C CMC OMC -176.595 20.000 1 -CHL CONST_12 C3C C2C C1C CHC 180.000 0.000 0 -CHL var_13 C2C C1C CHC C4B 180.000 20.000 1 -CHL var_14 C1C CHC C4B NB 0.000 20.000 1 -CHL var_15 C4B NB MG NC 0.000 20.000 1 -CHL CONST_13 MG NB C1B C2B 180.000 0.000 0 -CHL CONST_14 MG NB C4B C3B 180.000 0.000 0 -CHL CONST_15 NB C4B C3B C2B 0.000 0.000 0 -CHL var_16 C4B C3B CAB CBB -17.735 20.000 1 -CHL CONST_16 C3B CAB CBB HBB1 -0.023 0.000 0 -CHL CONST_17 C4B C3B C2B C1B 0.000 0.000 0 -CHL var_17 C3B C2B CMB HMB1 -172.251 20.000 1 -CHL CONST_18 C3B C2B C1B CHB 180.000 0.000 0 -CHL var_18 C2B C1B CHB C4A 180.000 20.000 1 -CHL var_19 C1B CHB C4A NA 0.000 20.000 1 -CHL var_20 CGD CBD CHA C1A 60.000 20.000 1 -CHL CONST_19 CBD CHA C4D C3D 0.000 0.000 0 -CHL var_21 CBD CHA C1A NA 180.000 20.000 1 -CHL var_22 CHA C1A C2A C3A 180.000 20.000 3 -CHL CONST_20 CHA C1A NA C4A 180.000 0.000 0 -CHL CONST_21 C1A NA C4A C3A 0.000 0.000 0 -CHL var_23 NA C4A C3A C2A 30.000 20.000 3 -CHL var_24 C4A C3A CMA HMA1 151.196 20.000 3 -CHL var_25 C4A C3A C2A CAA 120.000 20.000 3 -CHL var_26 C3A C2A CAA CBA -60.341 20.000 3 -CHL var_27 C2A CAA CBA CGA -117.624 20.000 3 -CHL var_28 CAA CBA CGA O2A -128.157 20.000 3 -CHL var_29 CBA CGA O2A C1 -156.190 20.000 1 -CHL var_30 CGA O2A C1 C2 108.108 20.000 1 -CHL var_31 O2A C1 C2 C3 66.641 20.000 1 -CHL CONST_22 C1 C2 C3 C5 -171.456 0.000 0 -CHL var_32 C2 C3 C4 H41 -91.317 20.000 1 -CHL var_33 C2 C3 C5 C6 29.885 20.000 3 -CHL var_34 C3 C5 C6 C7 42.964 20.000 3 -CHL var_35 C5 C6 C7 C8 84.213 20.000 3 -CHL var_36 C6 C7 C8 C10 -142.063 20.000 3 -CHL var_37 C7 C8 C9 H91 122.053 20.000 3 -CHL var_38 C7 C8 C10 C11 151.597 20.000 3 -CHL var_39 C8 C10 C11 C12 -116.076 20.000 3 -CHL var_40 C10 C11 C12 C13 -157.832 20.000 3 -CHL var_41 C11 C12 C13 C15 136.685 20.000 3 -CHL var_42 C12 C13 C14 H141 155.605 20.000 3 -CHL var_43 C12 C13 C15 C16 108.904 20.000 3 -CHL var_44 C13 C15 C16 C17 -107.408 20.000 3 -CHL var_45 C15 C16 C17 C18 112.476 20.000 3 -CHL var_46 C16 C17 C18 C19 -121.981 20.000 3 -CHL var_47 C17 C18 C20 H201 36.741 20.000 3 -CHL var_48 C17 C18 C19 H191 163.227 20.000 3 +CHL sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 1 +CHL sp2_sp3_1 C1A CHA CBD CGD -60.000 20.0 6 +CHL sp2_sp2_2 NA C1A CHA C4D 180.000 5.0 2 +CHL sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +CHL sp2_sp3_2 O1A CGA CBA CAA 120.000 20.0 6 +CHL sp2_sp2_3 CBA CGA O2A C1 180.000 5.0 2 +CHL sp2_sp3_3 C2 C1 O2A CGA 180.000 20.0 3 +CHL const_0 CHB C1B NB C4B 180.000 0.0 1 +CHL const_1 CHC C4B NB C1B 180.000 0.0 1 +CHL const_2 CHB C1B C2B CMB 0.000 0.0 1 +CHL const_3 CMB C2B C3B CAB 0.000 0.0 1 +CHL sp2_sp3_4 C1B C2B CMB H11 150.000 20.0 6 +CHL const_4 CAB C3B C4B CHC 0.000 0.0 1 +CHL sp2_sp2_4 C2B C3B CAB CBB 180.000 5.0 2 +CHL sp2_sp2_5 NB C1B CHB C4A 0.000 5.0 2 +CHL sp2_sp2_6 NA C4A CHB C1B 0.000 5.0 2 +CHL sp2_sp2_7 C3B CAB CBB H15 180.000 5.0 2 +CHL const_5 CHC C1C NC C4C 180.000 0.0 1 +CHL const_6 CHD C4C NC C1C 180.000 0.0 1 +CHL const_7 CHC C1C C2C CMC 0.000 0.0 1 +CHL const_8 CMC C2C C3C CAC 0.000 0.0 1 +CHL sp2_sp2_8 C1C C2C CMC OMC 180.000 5.0 2 +CHL const_9 CAC C3C C4C CHD 0.000 0.0 1 +CHL sp2_sp3_5 C2C C3C CAC CBC -90.000 20.0 6 +CHL sp2_sp2_9 NB C4B CHC C1C 0.000 5.0 2 +CHL sp2_sp2_10 NC C1C CHC C4B 0.000 5.0 2 +CHL sp3_sp3_2 C3C CAC CBC H20 180.000 10.0 3 +CHL const_10 CHD C1D ND C4D 180.000 0.0 1 +CHL const_11 CHA C4D ND C1D 180.000 0.0 1 +CHL const_12 CHD C1D C2D CMD 0.000 0.0 1 +CHL const_13 CMD C2D C3D C4D 180.000 0.0 1 +CHL sp2_sp3_6 C1D C2D CMD H23 150.000 20.0 6 +CHL const_14 C2D C3D C4D CHA 180.000 0.0 1 +CHL sp2_sp2_11 C2D C3D CAD OBD 0.000 5.0 1 +CHL sp2_sp3_7 OBD CAD CBD CGD -60.000 20.0 6 +CHL sp2_sp2_12 NC C4C CHD C1D 0.000 5.0 2 +CHL sp2_sp2_13 ND C1D CHD C4C 0.000 5.0 2 +CHL sp2_sp3_8 O1D CGD CBD CHA 0.000 20.0 6 +CHL sp2_sp2_14 O1D CGD O2D CED 0.000 5.0 2 +CHL sp2_sp3_9 H27 CED O2D CGD -60.000 20.0 3 +CHL sp2_sp3_10 C3 C2 C1 O2A 120.000 20.0 6 +CHL sp2_sp2_15 C1 C2 C3 C4 0.000 5.0 2 +CHL sp2_sp3_11 C2 C3 C4 H33 0.000 20.0 6 +CHL sp2_sp3_12 C2 C3 C5 C6 120.000 20.0 6 +CHL sp3_sp3_3 C3 C5 C6 C7 180.000 10.0 3 +CHL sp2_sp2_16 CHA C1A NA C4A 180.000 5.0 1 +CHL sp2_sp2_17 CHB C4A NA C1A 180.000 5.0 1 +CHL sp3_sp3_4 C5 C6 C7 C8 180.000 10.0 3 +CHL sp3_sp3_5 C6 C7 C8 C9 180.000 10.0 3 +CHL sp3_sp3_6 C7 C8 C9 H43 180.000 10.0 3 +CHL sp3_sp3_7 C11 C10 C8 C7 180.000 10.0 3 +CHL sp3_sp3_8 C8 C10 C11 C12 180.000 10.0 3 +CHL sp3_sp3_9 C10 C11 C12 C13 180.000 10.0 3 +CHL sp3_sp3_10 C11 C12 C13 C14 180.000 10.0 3 +CHL sp3_sp3_11 C12 C13 C14 H53 180.000 10.0 3 +CHL sp3_sp3_12 C12 C13 C15 C16 180.000 10.0 3 +CHL sp3_sp3_13 C13 C15 C16 C17 180.000 10.0 3 +CHL sp2_sp3_13 CHA C1A C2A CAA -60.000 20.0 6 +CHL sp3_sp3_14 C15 C16 C17 C18 180.000 10.0 3 +CHL sp3_sp3_15 C16 C17 C18 C19 -60.000 10.0 3 +CHL sp3_sp3_16 C17 C18 C19 H61 180.000 10.0 3 +CHL sp3_sp3_17 C17 C18 C20 H64 60.000 10.0 3 +CHL sp3_sp3_18 C1A C2A CAA CBA 180.000 10.0 3 +CHL sp3_sp3_19 CAA C2A C3A CMA 60.000 10.0 3 +CHL sp2_sp3_14 CHB C4A C3A CMA -60.000 20.0 6 +CHL sp3_sp3_20 C2A C3A CMA H4 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -831,105 +969,156 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -CHL chir_01 C2A C1A C3A CAA positiv -CHL chir_02 C3A C2A C4A CMA negativ -CHL chir_03 CBD CHA CAD CGD positiv -CHL chir_04 C8 C7 C9 C10 negativ -CHL chir_05 C13 C12 C14 C15 positiv -CHL chir_06 C18 C17 C19 C20 negativ -CHL chir_07 MG ND NB NC cross2 +CHL chir_1 C2A C1A C3A CAA positive +CHL chir_2 C3A C4A C2A CMA positive +CHL chir_3 CBD CGD CAD CHA negative +CHL chir_4 C8 C7 C10 C9 negative +CHL chir_5 C13 C12 C15 C14 negative +CHL chir_6 C18 C17 C19 C20 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -CHL plan-1 CHA 0.020 -CHL plan-1 C1A 0.020 -CHL plan-1 C4D 0.020 -CHL plan-1 CBD 0.020 -CHL plan-1 CAD 0.020 -CHL plan-1 ND 0.020 -CHL plan-1 C3D 0.020 -CHL plan-1 OBD 0.020 -CHL plan-1 C1D 0.020 -CHL plan-1 C2D 0.020 -CHL plan-1 MG 0.020 -CHL plan-1 CHD 0.020 -CHL plan-1 CMD 0.020 -CHL plan-1 HHD 0.020 -CHL plan-2 CHB 0.020 -CHL plan-2 C4A 0.020 -CHL plan-2 C1B 0.020 -CHL plan-2 HHB 0.020 -CHL plan-3 CHC 0.020 -CHL plan-3 C4B 0.020 -CHL plan-3 C1C 0.020 -CHL plan-3 HHC 0.020 -CHL plan-4 CHD 0.020 -CHL plan-4 C4C 0.020 -CHL plan-4 C1D 0.020 -CHL plan-4 HHD 0.020 -CHL plan-5 NA 0.020 -CHL plan-5 MG 0.020 -CHL plan-5 C1A 0.020 -CHL plan-5 C4A 0.020 -CHL plan-6 C1A 0.020 -CHL plan-6 CHA 0.020 -CHL plan-6 NA 0.020 -CHL plan-6 C2A 0.020 -CHL plan-7 C4A 0.020 -CHL plan-7 CHB 0.020 -CHL plan-7 NA 0.020 -CHL plan-7 C3A 0.020 -CHL plan-7 HHB 0.020 -CHL plan-8 CGA 0.020 -CHL plan-8 CBA 0.020 -CHL plan-8 O1A 0.020 -CHL plan-8 O2A 0.020 -CHL plan-9 NB 0.020 -CHL plan-9 MG 0.020 -CHL plan-9 C1B 0.020 -CHL plan-9 C4B 0.020 -CHL plan-9 C2B 0.020 -CHL plan-9 C3B 0.020 -CHL plan-9 CHB 0.020 -CHL plan-9 CMB 0.020 -CHL plan-9 CAB 0.020 -CHL plan-9 CHC 0.020 -CHL plan-9 HHB 0.020 -CHL plan-9 HAB 0.020 -CHL plan-9 HHC 0.020 -CHL plan-10 CAB 0.020 -CHL plan-10 C3B 0.020 -CHL plan-10 CBB 0.020 -CHL plan-10 HAB 0.020 -CHL plan-10 HBB1 0.020 -CHL plan-10 HBB2 0.020 -CHL plan-11 NC 0.020 -CHL plan-11 MG 0.020 -CHL plan-11 C1C 0.020 -CHL plan-11 C4C 0.020 -CHL plan-11 C2C 0.020 -CHL plan-11 C3C 0.020 -CHL plan-11 CHC 0.020 -CHL plan-11 CMC 0.020 -CHL plan-11 CAC 0.020 -CHL plan-11 CHD 0.020 -CHL plan-11 HHC 0.020 -CHL plan-11 HMC 0.020 -CHL plan-11 HHD 0.020 -CHL plan-12 CMC 0.020 -CHL plan-12 C2C 0.020 -CHL plan-12 OMC 0.020 -CHL plan-12 HMC 0.020 -CHL plan-13 CGD 0.020 -CHL plan-13 CBD 0.020 -CHL plan-13 O1D 0.020 -CHL plan-13 O2D 0.020 -CHL plan-14 C2 0.020 -CHL plan-14 C1 0.020 -CHL plan-14 C3 0.020 -CHL plan-14 H2 0.020 -CHL plan-14 C4 0.020 -CHL plan-14 C5 0.020 +CHL plan-18 MG 0.060 +CHL plan-18 NA 0.060 +CHL plan-18 C1A 0.060 +CHL plan-18 C4A 0.060 +CHL plan-19 MG 0.060 +CHL plan-19 NB 0.060 +CHL plan-19 C1B 0.060 +CHL plan-19 C4B 0.060 +CHL plan-20 MG 0.060 +CHL plan-20 NC 0.060 +CHL plan-20 C1C 0.060 +CHL plan-20 C4C 0.060 +CHL plan-21 MG 0.060 +CHL plan-21 ND 0.060 +CHL plan-21 C1D 0.060 +CHL plan-21 C4D 0.060 +CHL plan-1 C1B 0.020 +CHL plan-1 C2B 0.020 +CHL plan-1 C3B 0.020 +CHL plan-1 C4B 0.020 +CHL plan-1 CAB 0.020 +CHL plan-1 CHB 0.020 +CHL plan-1 CHC 0.020 +CHL plan-1 CMB 0.020 +CHL plan-1 NB 0.020 +CHL plan-2 C1C 0.020 +CHL plan-2 C2C 0.020 +CHL plan-2 C3C 0.020 +CHL plan-2 C4C 0.020 +CHL plan-2 CAC 0.020 +CHL plan-2 CHC 0.020 +CHL plan-2 CHD 0.020 +CHL plan-2 CMC 0.020 +CHL plan-2 NC 0.020 +CHL plan-3 C1D 0.020 +CHL plan-3 C2D 0.020 +CHL plan-3 C3D 0.020 +CHL plan-3 C4D 0.020 +CHL plan-3 CAD 0.020 +CHL plan-3 CHA 0.020 +CHL plan-3 CHD 0.020 +CHL plan-3 CMD 0.020 +CHL plan-3 ND 0.020 +CHL plan-4 C1A 0.020 +CHL plan-4 C4D 0.020 +CHL plan-4 CBD 0.020 +CHL plan-4 CHA 0.020 +CHL plan-5 C1B 0.020 +CHL plan-5 C4A 0.020 +CHL plan-5 CHB 0.020 +CHL plan-5 H1 0.020 +CHL plan-6 C1C 0.020 +CHL plan-6 C4B 0.020 +CHL plan-6 CHC 0.020 +CHL plan-6 H2 0.020 +CHL plan-7 C1D 0.020 +CHL plan-7 C4C 0.020 +CHL plan-7 CHD 0.020 +CHL plan-7 H3 0.020 +CHL plan-8 C1A 0.020 +CHL plan-8 C2A 0.020 +CHL plan-8 CHA 0.020 +CHL plan-8 NA 0.020 +CHL plan-9 C3A 0.020 +CHL plan-9 C4A 0.020 +CHL plan-9 CHB 0.020 +CHL plan-9 NA 0.020 +CHL plan-10 CBA 0.020 +CHL plan-10 CGA 0.020 +CHL plan-10 O1A 0.020 +CHL plan-10 O2A 0.020 +CHL plan-11 C3B 0.020 +CHL plan-11 CAB 0.020 +CHL plan-11 CBB 0.020 +CHL plan-11 H14 0.020 +CHL plan-12 CAB 0.020 +CHL plan-12 CBB 0.020 +CHL plan-12 H15 0.020 +CHL plan-12 H16 0.020 +CHL plan-13 C2C 0.020 +CHL plan-13 CMC 0.020 +CHL plan-13 H17 0.020 +CHL plan-13 OMC 0.020 +CHL plan-14 C3D 0.020 +CHL plan-14 CAD 0.020 +CHL plan-14 CBD 0.020 +CHL plan-14 OBD 0.020 +CHL plan-15 CBD 0.020 +CHL plan-15 CGD 0.020 +CHL plan-15 O1D 0.020 +CHL plan-15 O2D 0.020 +CHL plan-16 C1 0.020 +CHL plan-16 C2 0.020 +CHL plan-16 C3 0.020 +CHL plan-16 H32 0.020 +CHL plan-17 C2 0.020 +CHL plan-17 C3 0.020 +CHL plan-17 C4 0.020 +CHL plan-17 C5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CHL ring-1 CHA NO +CHL ring-1 C3D NO +CHL ring-1 C4D NO +CHL ring-1 CAD NO +CHL ring-1 CBD NO +CHL ring-2 NB YES +CHL ring-2 C1B YES +CHL ring-2 C2B YES +CHL ring-2 C3B YES +CHL ring-2 C4B YES +CHL ring-3 NC YES +CHL ring-3 C1C YES +CHL ring-3 C2C YES +CHL ring-3 C3C YES +CHL ring-3 C4C YES +CHL ring-4 ND YES +CHL ring-4 C1D YES +CHL ring-4 C2D YES +CHL ring-4 C3D YES +CHL ring-4 C4D YES +CHL ring-5 NA NO +CHL ring-5 C1A NO +CHL ring-5 C2A NO +CHL ring-5 C3A NO +CHL ring-5 C4A NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CHL acedrg 311 'dictionary generator' +CHL 'acedrg_database' 12 'data source' +CHL rdkit 2019.09.1 'Chemoinformatics tool' +CHL servalcat 0.4.93 'optimization tool' +CHL metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CJI.cif b/c/CJI.cif new file mode 100644 index 000000000..4a856037c --- /dev/null +++ b/c/CJI.cif @@ -0,0 +1,217 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +CJI CJI "cis-mi2-acetato-(O, O')-N-imidazyl-pentaaqua-dirhodium(II, II)" NON-POLYMER 23 13 . + +data_comp_CJI +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +CJI RH3 RH3 RH RH 3.00 29.659 -10.978 14.809 +CJI RH4 RH4 RH RH 3.00 29.695 -9.070 16.260 +CJI O9 O9 O O -1 31.396 -10.338 13.448 +CJI O12 O12 O O 0 28.207 -9.733 13.528 +CJI O14 O14 O O -1 31.124 -12.204 16.074 +CJI O15 O15 O O -1 31.979 -8.974 16.101 +CJI O11 O11 O OC -1 29.513 -8.082 14.202 +CJI O10 O10 O O -1 29.884 -10.055 18.320 +CJI C1 C1 C C 0 28.502 -8.518 13.608 +CJI C2 C2 C CH3 0 27.592 -7.518 12.951 +CJI N1 N1 N NRD5 -1 28.050 -11.592 16.064 +CJI N2 N2 N NRD5 0 26.015 -11.794 16.956 +CJI C3 C3 C CR15 0 26.763 -11.188 16.009 +CJI C4 C4 C CR15 0 26.878 -12.612 17.629 +CJI C5 C5 C CR15 0 28.100 -12.491 17.094 +CJI HO9 HO9 H H 0 31.079 -10.022 12.706 +CJI H1 H1 H H 0 30.882 -13.036 16.072 +CJI H2 H2 H H 0 32.200 -8.581 15.362 +CJI H3 H3 H H 0 29.094 -10.197 18.645 +CJI H5 H5 H H 0 26.846 -7.977 12.535 +CJI H6 H6 H H 0 28.082 -7.027 12.274 +CJI H7 H7 H H 0 27.256 -6.898 13.615 +CJI H8 H8 H H 0 26.429 -10.564 15.391 +CJI H9 H9 H H 0 26.649 -13.170 18.352 +CJI H10 H10 H H 0 28.871 -12.950 17.379 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CJI O9 O(H) +CJI O12 O(CCO) +CJI O14 O(H) +CJI O15 O(H) +CJI O11 O(CCO) +CJI O10 O(H) +CJI C1 C(CH3)(O)2 +CJI C2 C(COO)(H)3 +CJI N1 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +CJI N2 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +CJI C3 C[5a](N[5a]C[5a])2(H){2|H<1>} +CJI C4 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +CJI C5 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +CJI HO9 H(O) +CJI H1 H(O) +CJI H2 H(O) +CJI H3 H(O) +CJI H5 H(CCHH) +CJI H6 H(CCHH) +CJI H7 H(CCHH) +CJI H8 H(C[5a]N[5a]2) +CJI H9 H(C[5a]C[5a]N[5a]) +CJI H10 H(C[5a]C[5a]N[5a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +CJI O9 RH3 SINGLE n 2.29 0.16 2.29 0.16 +CJI RH3 O12 SINGLE n 2.29 0.16 2.29 0.16 +CJI RH3 O14 SINGLE n 2.29 0.16 2.29 0.16 +CJI RH3 N1 SINGLE n 2.1 0.1 2.1 0.1 +CJI O15 RH4 SINGLE n 2.29 0.16 2.29 0.16 +CJI RH4 O11 SINGLE n 2.29 0.16 2.29 0.16 +CJI RH4 O10 SINGLE n 2.29 0.16 2.29 0.16 +CJI O12 C1 DOUBLE n 1.251 0.0200 1.251 0.0200 +CJI O11 C1 SINGLE n 1.251 0.0200 1.251 0.0200 +CJI C1 C2 SINGLE n 1.502 0.0200 1.502 0.0200 +CJI N1 C3 SINGLE y 1.348 0.0131 1.348 0.0131 +CJI N1 C5 SINGLE y 1.369 0.0200 1.369 0.0200 +CJI N2 C3 DOUBLE y 1.348 0.0131 1.348 0.0131 +CJI N2 C4 SINGLE y 1.369 0.0200 1.369 0.0200 +CJI C4 C5 DOUBLE y 1.345 0.0182 1.345 0.0182 +CJI O9 HO9 SINGLE n 0.972 0.0180 0.866 0.0200 +CJI O14 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +CJI O15 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +CJI O10 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +CJI C2 H5 SINGLE n 1.092 0.0100 0.969 0.0158 +CJI C2 H6 SINGLE n 1.092 0.0100 0.969 0.0158 +CJI C2 H7 SINGLE n 1.092 0.0100 0.969 0.0158 +CJI C3 H8 SINGLE n 1.085 0.0150 0.940 0.0200 +CJI C4 H9 SINGLE n 1.085 0.0150 0.942 0.0200 +CJI C5 H10 SINGLE n 1.085 0.0150 0.942 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +CJI RH3 O9 HO9 109.47 5.0 +CJI RH3 O12 C1 109.47 5.0 +CJI RH3 O14 H1 109.47 5.0 +CJI RH3 N1 C3 127.7945 5.0 +CJI RH3 N1 C5 127.7945 5.0 +CJI RH4 O15 H2 109.47 5.0 +CJI RH4 O11 C1 109.47 5.0 +CJI RH4 O10 H3 109.47 5.0 +CJI O12 C1 O11 124.069 3.00 +CJI O12 C1 C2 117.966 3.00 +CJI O11 C1 C2 117.966 3.00 +CJI C1 C2 H5 109.683 1.50 +CJI C1 C2 H6 109.683 1.50 +CJI C1 C2 H7 109.683 1.50 +CJI H5 C2 H6 109.386 2.29 +CJI H5 C2 H7 109.386 2.29 +CJI H6 C2 H7 109.386 2.29 +CJI C3 N1 C5 104.411 3.00 +CJI C3 N2 C4 104.411 3.00 +CJI N1 C3 N2 110.895 1.58 +CJI N1 C3 H8 124.553 1.50 +CJI N2 C3 H8 124.553 1.50 +CJI N2 C4 C5 110.142 3.00 +CJI N2 C4 H9 124.507 2.79 +CJI C5 C4 H9 125.351 1.50 +CJI N1 C5 C4 110.142 3.00 +CJI N1 C5 H10 124.507 2.79 +CJI C4 C5 H10 125.351 1.50 +CJI O12 RH3 O9 90.0 5.0 +CJI O12 RH3 N1 90.0 5.0 +CJI O12 RH3 O14 180.0 5.0 +CJI O9 RH3 N1 180.0 5.0 +CJI O9 RH3 O14 90.0 5.0 +CJI N1 RH3 O14 90.0 5.0 +CJI O11 RH4 O15 90.0 5.0 +CJI O11 RH4 O10 180.0 5.0 +CJI O15 RH4 O10 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +CJI const_0 N2 C4 C5 N1 0.000 0.0 1 +CJI sp2_sp3_1 O12 C1 C2 H5 0.000 20.0 6 +CJI const_1 N2 C3 N1 C5 0.000 0.0 1 +CJI const_2 C4 C5 N1 C3 0.000 0.0 1 +CJI const_3 N1 C3 N2 C4 0.000 0.0 1 +CJI const_4 C5 C4 N2 C3 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +CJI plan-3 RH3 0.060 +CJI plan-3 N1 0.060 +CJI plan-3 C3 0.060 +CJI plan-3 C5 0.060 +CJI plan-1 C3 0.020 +CJI plan-1 C4 0.020 +CJI plan-1 C5 0.020 +CJI plan-1 H10 0.020 +CJI plan-1 H8 0.020 +CJI plan-1 H9 0.020 +CJI plan-1 N1 0.020 +CJI plan-1 N2 0.020 +CJI plan-2 C1 0.020 +CJI plan-2 C2 0.020 +CJI plan-2 O11 0.020 +CJI plan-2 O12 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CJI ring-1 N1 YES +CJI ring-1 N2 YES +CJI ring-1 C3 YES +CJI ring-1 C4 YES +CJI ring-1 C5 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CJI acedrg 311 'dictionary generator' +CJI 'acedrg_database' 12 'data source' +CJI rdkit 2019.09.1 'Chemoinformatics tool' +CJI servalcat 0.4.93 'optimization tool' +CJI metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CL0.cif b/c/CL0.cif index 8a7c00543..cd5c8853d 100644 --- a/c/CL0.cif +++ b/c/CL0.cif @@ -7,155 +7,156 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CL0 CL0 'CHLOROPHYLL A isomer ' NON-POLYMER 137 65 . +CL0 CL0 "CHLOROPHYLL A ISOMER" NON-POLYMER 136 64 . data_comp_CL0 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CL0 O1D O O -0.500 28.235 70.652 18.184 -CL0 CGD C C 0.000 28.304 71.373 17.164 -CL0 O2D O O2 -0.500 27.597 71.146 16.157 -CL0 CED C CH3 0.000 26.507 70.120 15.984 -CL0 HED3 H H 0.000 26.893 69.137 16.130 -CL0 HED2 H H 0.000 25.725 70.284 16.690 -CL0 HED1 H H 0.000 26.093 70.177 15.004 -CL0 CBD C CH1 0.000 29.296 72.550 17.091 -CL0 HBD H H 0.000 29.820 72.548 16.125 -CL0 CAD C CR5 0.000 28.536 73.884 17.288 -CL0 OBD O O 0.000 27.541 74.168 16.623 -CL0 C3D C CR55 0.000 29.263 74.658 18.268 -CL0 C2D C CR5 0.000 29.429 75.892 18.838 -CL0 CMD C CH3 0.000 28.633 77.184 18.566 -CL0 HMD3 H H 0.000 28.172 77.520 19.462 -CL0 HMD2 H H 0.000 29.285 77.941 18.206 -CL0 HMD1 H H 0.000 27.882 76.999 17.838 -CL0 C1D C CR5 0.000 30.543 75.734 19.772 -CL0 CHD C C1 0.000 31.077 76.711 20.624 -CL0 HHD H H 0.000 30.682 77.709 20.534 -CL0 C4D C CR55 0.000 30.259 73.785 18.824 -CL0 ND N NT 0.000 30.991 74.430 19.778 -CL0 MG MG MG 0.000 32.169 73.436 21.100 -CL0 NC N NR5 1.000 32.707 75.299 21.862 -CL0 C4C C CR5 0.000 32.085 76.504 21.588 -CL0 C3C C CR5 0.000 32.651 77.512 22.444 -CL0 CAC C CH2 0.000 32.318 79.048 22.410 -CL0 HAC1 H H 0.000 31.844 79.296 21.458 -CL0 HAC2 H H 0.000 33.241 79.622 22.516 -CL0 CBC C CH3 0.000 31.374 79.387 23.551 -CL0 HBC3 H H 0.000 30.479 78.829 23.448 -CL0 HBC2 H H 0.000 31.834 79.147 24.475 -CL0 HBC1 H H 0.000 31.148 80.422 23.528 -CL0 C2C C CR5 0.000 33.573 76.903 23.240 -CL0 CMC C CH3 0.000 34.428 77.567 24.361 -CL0 HMC3 H H 0.000 34.249 77.084 25.291 -CL0 HMC2 H H 0.000 35.462 77.489 24.126 -CL0 HMC1 H H 0.000 34.174 78.595 24.454 -CL0 C1C C CR5 0.000 33.651 75.526 22.843 -CL0 CHC C C1 0.000 34.551 74.571 23.367 -CL0 HHC H H 0.000 35.227 74.903 24.137 -CL0 NB N NR5 0.000 33.880 72.640 21.984 -CL0 C4B C CR5 0.000 34.640 73.223 22.970 -CL0 C3B C CR5 0.000 35.546 72.203 23.514 -CL0 CAB C C1 0.000 36.535 72.169 24.565 -CL0 HAB H H 0.000 37.127 71.281 24.711 -CL0 CBB C C2 0.000 36.727 73.246 25.372 -CL0 HBB2 H H 0.000 37.470 73.221 26.162 -CL0 HBB1 H H 0.000 36.140 74.149 25.240 -CL0 C2B C CR5 0.000 35.354 71.069 22.782 -CL0 CMB C CH3 0.000 36.011 69.724 22.917 -CL0 HMB3 H H 0.000 35.277 68.994 23.136 -CL0 HMB2 H H 0.000 36.496 69.476 22.009 -CL0 HMB1 H H 0.000 36.722 69.756 23.701 -CL0 C1B C CR5 0.000 34.338 71.345 21.801 -CL0 CHB C C1 0.000 33.881 70.407 20.869 -CL0 HHB H H 0.000 34.380 69.453 20.879 -CL0 CHA C CR5 0.000 30.311 72.514 18.250 -CL0 C1A C C 0.000 31.186 71.518 18.677 -CL0 NA N N 1.000 32.069 71.687 19.759 -CL0 C4A C C 0.000 32.858 70.551 19.925 -CL0 C3A C CH1 0.000 32.428 69.486 18.951 -CL0 H3A H H 0.000 33.288 69.104 18.384 -CL0 CMA C CH3 0.000 31.740 68.352 19.731 -CL0 HMA3 H H 0.000 30.951 68.750 20.316 -CL0 HMA2 H H 0.000 31.348 67.639 19.052 -CL0 HMA1 H H 0.000 32.444 67.879 20.367 -CL0 C2A C CH1 0.000 31.431 70.184 18.024 -CL0 H2A H H 0.000 30.493 69.612 18.001 -CL0 CAA C CH2 0.000 32.015 70.264 16.604 -CL0 HAA1 H H 0.000 33.013 70.699 16.691 -CL0 HAA2 H H 0.000 31.374 70.937 16.030 -CL0 CBA C CH2 0.000 32.107 68.901 15.885 -CL0 HBA1 H H 0.000 32.822 68.276 16.424 -CL0 HBA2 H H 0.000 32.469 69.072 14.869 -CL0 CGA C C 0.000 30.752 68.199 15.833 -CL0 O1A O O -0.500 29.772 68.788 15.326 -CL0 O2A O O2 -0.500 30.563 67.073 16.343 -CL0 C1 C CH2 0.000 29.150 66.541 16.532 -CL0 H11 H H 0.000 29.164 65.456 16.656 -CL0 H12 H H 0.000 28.527 66.800 15.673 -CL0 C2 C C1 0.000 28.601 67.168 17.745 -CL0 H2 H H 0.000 28.257 68.182 17.630 -CL0 C3 C C 0.000 28.467 66.631 19.011 -CL0 C4 C CH3 0.000 28.876 65.188 19.371 -CL0 H43 H H 0.000 28.324 64.497 18.783 -CL0 H42 H H 0.000 29.913 65.048 19.186 -CL0 H41 H H 0.000 28.680 65.001 20.398 -CL0 C5 C CH2 0.000 27.810 67.400 20.169 -CL0 H51 H H 0.000 28.196 68.422 20.175 -CL0 H52 H H 0.000 28.071 66.908 21.109 -CL0 C6 C CH2 0.000 26.271 67.429 20.010 -CL0 H61 H H 0.000 26.015 67.269 18.961 -CL0 H62 H H 0.000 25.895 68.402 20.331 -CL0 C7 C CH2 0.000 25.650 66.348 20.849 -CL0 H71 H H 0.000 25.939 66.556 21.881 -CL0 H72 H H 0.000 26.105 65.409 20.527 -CL0 C8 C CH1 0.000 24.112 66.235 20.756 -CL0 H8 H H 0.000 23.769 65.520 21.517 -CL0 C9 C CH3 0.000 23.420 67.574 21.004 -CL0 H93 H H 0.000 23.665 67.925 21.973 -CL0 H92 H H 0.000 23.743 68.278 20.282 -CL0 H91 H H 0.000 22.371 67.449 20.930 -CL0 C10 C CH2 0.000 23.724 65.703 19.389 -CL0 H101 H H 0.000 24.021 66.474 18.674 -CL0 H102 H H 0.000 22.635 65.619 19.400 -CL0 C11 C CH2 0.000 24.332 64.373 18.983 -CL0 H111 H H 0.000 24.084 63.586 19.699 -CL0 H112 H H 0.000 25.417 64.444 18.884 -CL0 C12 C CH2 0.000 23.717 64.042 17.629 -CL0 H121 H H 0.000 23.580 65.000 17.124 -CL0 H122 H H 0.000 22.741 63.603 17.846 -CL0 C13 C CH1 0.000 24.516 63.094 16.723 -CL0 H13 H H 0.000 23.903 62.913 15.829 -CL0 C14 C CH3 0.000 24.753 61.731 17.384 -CL0 H143 H H 0.000 25.297 61.863 18.284 -CL0 H142 H H 0.000 23.821 61.274 17.600 -CL0 H141 H H 0.000 25.306 61.109 16.727 -CL0 C15 C CH2 0.000 25.824 63.759 16.243 -CL0 H151 H H 0.000 26.165 63.172 15.388 -CL0 H152 H H 0.000 26.537 63.652 17.064 -CL0 C16 C CH2 0.000 25.720 65.226 15.846 -CL0 H161 H H 0.000 26.738 65.611 15.760 -CL0 H162 H H 0.000 25.204 65.745 16.657 -CL0 C17 C CH2 0.000 24.979 65.456 14.544 -CL0 H171 H H 0.000 23.972 65.052 14.669 -CL0 H172 H H 0.000 25.503 64.891 13.770 -CL0 C18 C CH1 0.000 24.892 66.933 14.132 -CL0 H18 H H 0.000 25.917 67.324 14.059 -CL0 C20 C CH3 0.000 24.157 67.752 15.163 -CL0 H203 H H 0.000 23.175 67.374 15.274 -CL0 H202 H H 0.000 24.668 67.691 16.087 -CL0 H201 H H 0.000 24.117 68.760 14.844 -CL0 C19 C CH3 0.000 24.229 67.109 12.780 -CL0 H193 H H 0.000 24.789 66.593 12.045 -CL0 H192 H H 0.000 23.246 66.717 12.817 -CL0 H191 H H 0.000 24.191 68.139 12.539 +CL0 MG MG MG MG 2.00 -2.118 -6.906 33.652 +CL0 CHA CHA C CR5 0 0.273 -6.548 31.120 +CL0 CHB CHB C C1 0 -4.386 -7.631 31.228 +CL0 CHC CHC C C1 0 -4.189 -7.936 36.132 +CL0 CHD CHD C C1 0 0.347 -6.327 36.086 +CL0 NA NA N NRD5 1 -2.035 -7.074 31.468 +CL0 C1A C1A C CR5 0 -0.976 -6.873 30.606 +CL0 C2A C2A C CH1 0 -1.376 -7.027 29.146 +CL0 C3A C3A C CH1 0 -2.928 -6.873 29.258 +CL0 C4A C4A C CR5 0 -3.146 -7.230 30.724 +CL0 CMA CMA C CH3 0 -3.441 -5.478 28.888 +CL0 CAA CAA C CH2 0 -0.944 -8.361 28.502 +CL0 CBA CBA C CH2 0 -0.834 -8.355 26.975 +CL0 CGA CGA C C 0 -0.579 -9.723 26.422 +CL0 O1A O1A O O 0 -1.440 -10.478 26.027 +CL0 O2A O2A O O 0 0.744 -10.005 26.416 +CL0 NB NB N NRD5 -1 -3.978 -7.677 33.676 +CL0 C1B C1B C CR5 0 -4.786 -7.894 32.597 +CL0 C2B C2B C CR5 0 -6.014 -8.397 33.022 +CL0 C3B C3B C CR5 0 -5.964 -8.520 34.437 +CL0 C4B C4B C CR5 0 -4.706 -8.042 34.807 +CL0 CMB CMB C CH3 0 -7.164 -8.793 32.136 +CL0 CAB CAB C C1 0 -7.013 -8.974 35.401 +CL0 CBB CBB C C2 0 -8.316 -9.135 35.331 +CL0 NC NC N NRD5 1 -1.933 -7.125 35.815 +CL0 C1C C1C C CR5 0 -2.944 -7.510 36.630 +CL0 C2C C2C C CR5 0 -2.534 -7.392 37.941 +CL0 C3C C3C C CR5 0 -1.244 -6.933 37.927 +CL0 C4C C4C C CR5 0 -0.883 -6.770 36.605 +CL0 CMC CMC C CH3 0 -3.342 -7.697 39.178 +CL0 CAC CAC C CH2 0 -0.373 -6.642 39.123 +CL0 CBC CBC C CH3 0 -0.464 -5.192 39.578 +CL0 ND ND N NRD5 -1 -0.135 -6.595 33.706 +CL0 C1D C1D C CR5 0 0.722 -6.238 34.744 +CL0 C2D C2D C CR5 0 1.949 -5.787 34.199 +CL0 C3D C3D C CR55 0 1.830 -5.898 32.795 +CL0 C4D C4D C CR55 0 0.567 -6.404 32.533 +CL0 CMD CMD C CH3 0 3.171 -5.298 34.907 +CL0 CAD CAD C CR5 0 2.522 -5.673 31.523 +CL0 OBD OBD O O 0 3.617 -5.180 31.288 +CL0 CBD CBD C CH1 0 1.576 -6.242 30.395 +CL0 CGD CGD C C 0 2.273 -7.476 29.850 +CL0 O1D O1D O O 0 2.433 -8.484 30.487 +CL0 O2D O2D O O 0 2.689 -7.288 28.584 +CL0 CED CED C CH3 0 3.402 -8.367 27.924 +CL0 C1 C1 C CH2 0 1.340 -11.290 26.100 +CL0 C2 C2 C C1 0 1.633 -11.996 27.390 +CL0 C3 C3 C C 0 2.587 -12.893 27.684 +CL0 C4 C4 C CH3 0 3.667 -13.414 26.758 +CL0 C5 C5 C CH2 0 2.618 -13.493 29.080 +CL0 C6 C6 C CH2 0 3.642 -12.871 30.040 +CL0 C7 C7 C CH2 0 3.486 -13.174 31.550 +CL0 C8 C8 C CH1 0 3.864 -14.619 32.010 +CL0 C9 C9 C CH3 0 3.116 -15.012 33.304 +CL0 C10 C10 C CH2 0 5.400 -14.898 32.124 +CL0 C11 C11 C CH2 0 5.879 -16.297 31.668 +CL0 C12 C12 C CH2 0 7.004 -16.304 30.614 +CL0 C13 C13 C CH1 0 7.601 -17.708 30.276 +CL0 C14 C14 C CH3 0 9.126 -17.632 29.992 +CL0 C15 C15 C CH2 0 6.825 -18.571 29.226 +CL0 C16 C16 C CH2 0 6.844 -18.089 27.757 +CL0 C17 C17 C CH2 0 5.826 -18.748 26.808 +CL0 C18 C18 C CH1 0 5.605 -18.041 25.447 +CL0 C19 C19 C CH3 0 5.575 -19.014 24.253 +CL0 C20 C20 C CH3 0 4.360 -17.131 25.450 +CL0 H1 H1 H H 0 -5.070 -7.735 30.586 +CL0 H2 H2 H H 0 -4.802 -8.189 36.804 +CL0 H3 H3 H H 0 1.001 -6.049 36.712 +CL0 H71 H71 H H 0 -0.970 -6.285 28.623 +CL0 H72 H72 H H 0 -3.423 -7.509 28.675 +CL0 H4 H4 H H 0 -4.411 -5.449 28.980 +CL0 H5 H5 H H 0 -3.204 -5.271 27.964 +CL0 H6 H6 H H 0 -3.045 -4.810 29.479 +CL0 H7 H7 H H 0 -1.585 -9.064 28.765 +CL0 H8 H8 H H 0 -0.073 -8.615 28.872 +CL0 H9 H9 H H 0 -0.103 -7.756 26.707 +CL0 H10 H10 H H 0 -1.665 -8.003 26.589 +CL0 H11 H11 H H 0 -7.667 -9.511 32.551 +CL0 H12 H12 H H 0 -6.833 -9.102 31.278 +CL0 H13 H13 H H 0 -7.747 -8.028 31.999 +CL0 H14 H14 H H 0 -6.688 -9.246 36.245 +CL0 H15 H15 H H 0 -8.785 -9.483 36.072 +CL0 H16 H16 H H 0 -8.789 -8.873 34.559 +CL0 H17 H17 H H 0 -2.786 -8.141 39.837 +CL0 H18 H18 H H 0 -4.085 -8.281 38.958 +CL0 H19 H19 H H 0 -3.686 -6.870 39.553 +CL0 H20 H20 H H 0 0.564 -6.845 38.898 +CL0 H21 H21 H H 0 -0.625 -7.229 39.872 +CL0 H22 H22 H H 0 0.116 -5.055 40.349 +CL0 H23 H23 H H 0 -1.384 -4.984 39.823 +CL0 H24 H24 H H 0 -0.181 -4.604 38.852 +CL0 H25 H25 H H 0 3.952 -5.452 34.349 +CL0 H26 H26 H H 0 3.274 -5.776 35.747 +CL0 H27 H27 H H 0 3.084 -4.346 35.085 +CL0 H28 H28 H H 0 1.408 -5.588 29.665 +CL0 H29 H29 H H 0 4.214 -8.566 28.417 +CL0 H30 H30 H H 0 3.629 -8.097 27.019 +CL0 H31 H31 H H 0 2.838 -9.157 27.895 +CL0 H32 H32 H H 0 2.165 -11.146 25.590 +CL0 H33 H33 H H 0 0.722 -11.825 25.555 +CL0 H34 H34 H H 0 1.047 -11.752 28.090 +CL0 H35 H35 H H 0 3.530 -13.088 25.858 +CL0 H36 H36 H H 0 3.647 -14.381 26.746 +CL0 H37 H37 H H 0 4.535 -13.117 27.072 +CL0 H38 H38 H H 0 2.813 -14.449 29.010 +CL0 H39 H39 H H 0 1.732 -13.412 29.484 +CL0 H40 H40 H H 0 3.602 -11.897 29.918 +CL0 H41 H41 H H 0 4.536 -13.157 29.751 +CL0 H42 H42 H H 0 2.552 -12.997 31.797 +CL0 H43 H43 H H 0 4.043 -12.535 32.047 +CL0 H44 H44 H H 0 3.521 -15.219 31.295 +CL0 H45 H45 H H 0 3.323 -15.932 33.539 +CL0 H46 H46 H H 0 2.156 -14.926 33.168 +CL0 H47 H47 H H 0 3.390 -14.427 34.031 +CL0 H48 H48 H H 0 5.674 -14.776 33.059 +CL0 H49 H49 H H 0 5.880 -14.220 31.599 +CL0 H50 H50 H H 0 5.118 -16.804 31.308 +CL0 H51 H51 H H 0 6.195 -16.782 32.462 +CL0 H52 H52 H H 0 7.725 -15.721 30.939 +CL0 H53 H53 H H 0 6.654 -15.900 29.791 +CL0 H54 H54 H H 0 7.502 -18.238 31.112 +CL0 H55 H55 H H 0 9.469 -18.519 29.788 +CL0 H56 H56 H H 0 9.587 -17.285 30.775 +CL0 H57 H57 H H 0 9.293 -17.042 29.237 +CL0 H58 H58 H H 0 5.888 -18.629 29.517 +CL0 H59 H59 H H 0 7.189 -19.484 29.250 +CL0 H60 H60 H H 0 7.742 -18.247 27.391 +CL0 H61 H61 H H 0 6.696 -17.118 27.743 +CL0 H62 H62 H H 0 4.964 -18.810 27.276 +CL0 H63 H63 H H 0 6.127 -19.669 26.642 +CL0 H64 H64 H H 0 6.384 -17.445 25.294 +CL0 H65 H65 H H 0 5.473 -18.516 23.423 +CL0 H66 H66 H H 0 4.830 -19.632 24.351 +CL0 H67 H67 H H 0 6.407 -19.517 24.223 +CL0 H68 H68 H H 0 4.432 -16.487 26.173 +CL0 H69 H69 H H 0 3.559 -17.669 25.577 +CL0 H70 H70 H H 0 4.298 -16.655 24.604 loop_ _chem_comp_tree.comp_id @@ -163,307 +164,449 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -CL0 O1D n/a CGD START -CL0 CGD O1D CBD . -CL0 O2D CGD CED . -CL0 CED O2D HED1 . -CL0 HED3 CED . . -CL0 HED2 CED . . -CL0 HED1 CED . . -CL0 CBD CGD CHA . -CL0 HBD CBD . . -CL0 CAD CBD C3D . -CL0 OBD CAD . . -CL0 C3D CAD C4D . -CL0 C2D C3D C1D . -CL0 CMD C2D HMD1 . -CL0 HMD3 CMD . . -CL0 HMD2 CMD . . -CL0 HMD1 CMD . . -CL0 C1D C2D CHD . -CL0 CHD C1D HHD . -CL0 HHD CHD . . -CL0 C4D C3D ND . -CL0 ND C4D MG . -CL0 MG ND NB . -CL0 NC MG C4C . -CL0 C4C NC C3C . -CL0 C3C C4C C2C . -CL0 CAC C3C CBC . -CL0 HAC1 CAC . . -CL0 HAC2 CAC . . -CL0 CBC CAC HBC1 . -CL0 HBC3 CBC . . -CL0 HBC2 CBC . . -CL0 HBC1 CBC . . -CL0 C2C C3C C1C . -CL0 CMC C2C HMC1 . -CL0 HMC3 CMC . . -CL0 HMC2 CMC . . -CL0 HMC1 CMC . . -CL0 C1C C2C CHC . -CL0 CHC C1C HHC . -CL0 HHC CHC . . -CL0 NB MG C4B . -CL0 C4B NB C3B . -CL0 C3B C4B C2B . -CL0 CAB C3B CBB . -CL0 HAB CAB . . -CL0 CBB CAB HBB1 . -CL0 HBB2 CBB . . -CL0 HBB1 CBB . . -CL0 C2B C3B C1B . -CL0 CMB C2B HMB1 . -CL0 HMB3 CMB . . -CL0 HMB2 CMB . . -CL0 HMB1 CMB . . -CL0 C1B C2B CHB . -CL0 CHB C1B HHB . -CL0 HHB CHB . . -CL0 CHA CBD C1A . -CL0 C1A CHA NA . -CL0 NA C1A C4A . -CL0 C4A NA C3A . -CL0 C3A C4A C2A . -CL0 H3A C3A . . -CL0 CMA C3A HMA1 . -CL0 HMA3 CMA . . -CL0 HMA2 CMA . . -CL0 HMA1 CMA . . -CL0 C2A C3A CAA . -CL0 H2A C2A . . -CL0 CAA C2A CBA . -CL0 HAA1 CAA . . -CL0 HAA2 CAA . . -CL0 CBA CAA CGA . -CL0 HBA1 CBA . . -CL0 HBA2 CBA . . -CL0 CGA CBA O2A . -CL0 O1A CGA . . -CL0 O2A CGA C1 . -CL0 C1 O2A C2 . -CL0 H11 C1 . . -CL0 H12 C1 . . -CL0 C2 C1 C3 . -CL0 H2 C2 . . -CL0 C3 C2 C5 . -CL0 C4 C3 H41 . -CL0 H43 C4 . . -CL0 H42 C4 . . -CL0 H41 C4 . . -CL0 C5 C3 C6 . -CL0 H51 C5 . . -CL0 H52 C5 . . -CL0 C6 C5 C7 . -CL0 H61 C6 . . -CL0 H62 C6 . . -CL0 C7 C6 C8 . -CL0 H71 C7 . . -CL0 H72 C7 . . -CL0 C8 C7 C10 . -CL0 H8 C8 . . -CL0 C9 C8 H91 . -CL0 H93 C9 . . -CL0 H92 C9 . . -CL0 H91 C9 . . -CL0 C10 C8 C11 . -CL0 H101 C10 . . -CL0 H102 C10 . . -CL0 C11 C10 C12 . -CL0 H111 C11 . . -CL0 H112 C11 . . -CL0 C12 C11 C13 . -CL0 H121 C12 . . -CL0 H122 C12 . . -CL0 C13 C12 C15 . -CL0 H13 C13 . . -CL0 C14 C13 H141 . -CL0 H143 C14 . . -CL0 H142 C14 . . -CL0 H141 C14 . . -CL0 C15 C13 C16 . -CL0 H151 C15 . . -CL0 H152 C15 . . -CL0 C16 C15 C17 . -CL0 H161 C16 . . -CL0 H162 C16 . . -CL0 C17 C16 C18 . -CL0 H171 C17 . . -CL0 H172 C17 . . -CL0 C18 C17 C19 . -CL0 H18 C18 . . -CL0 C20 C18 H201 . -CL0 H203 C20 . . -CL0 H202 C20 . . -CL0 H201 C20 . . -CL0 C19 C18 H191 . -CL0 H193 C19 . . -CL0 H192 C19 . . -CL0 H191 C19 . END -CL0 MG NA . ADD -CL0 CHA C4D . ADD -CL0 CHB C4A . ADD -CL0 CHC C4B . ADD -CL0 CHD C4C . ADD -CL0 C1A C2A . ADD -CL0 NB C1B . ADD -CL0 NC C1C . ADD -CL0 ND C1D . ADD +CL0 O1D n/a CGD START +CL0 CGD O1D CBD . +CL0 O2D CGD CED . +CL0 CED O2D HED1 . +CL0 HED3 CED . . +CL0 HED2 CED . . +CL0 HED1 CED . . +CL0 CBD CGD CHA . +CL0 HBD CBD . . +CL0 CAD CBD C3D . +CL0 OBD CAD . . +CL0 C3D CAD C4D . +CL0 C2D C3D C1D . +CL0 CMD C2D HMD1 . +CL0 HMD3 CMD . . +CL0 HMD2 CMD . . +CL0 HMD1 CMD . . +CL0 C1D C2D CHD . +CL0 CHD C1D HHD . +CL0 HHD CHD . . +CL0 C4D C3D ND . +CL0 ND C4D MG . +CL0 MG ND NB . +CL0 NC MG C4C . +CL0 C4C NC C3C . +CL0 C3C C4C C2C . +CL0 CAC C3C CBC . +CL0 HAC1 CAC . . +CL0 HAC2 CAC . . +CL0 CBC CAC HBC1 . +CL0 HBC3 CBC . . +CL0 HBC2 CBC . . +CL0 HBC1 CBC . . +CL0 C2C C3C C1C . +CL0 CMC C2C HMC1 . +CL0 HMC3 CMC . . +CL0 HMC2 CMC . . +CL0 HMC1 CMC . . +CL0 C1C C2C CHC . +CL0 CHC C1C HHC . +CL0 HHC CHC . . +CL0 NB MG C4B . +CL0 C4B NB C3B . +CL0 C3B C4B C2B . +CL0 CAB C3B CBB . +CL0 HAB CAB . . +CL0 CBB CAB HBB1 . +CL0 HBB2 CBB . . +CL0 HBB1 CBB . . +CL0 C2B C3B C1B . +CL0 CMB C2B HMB1 . +CL0 HMB3 CMB . . +CL0 HMB2 CMB . . +CL0 HMB1 CMB . . +CL0 C1B C2B CHB . +CL0 CHB C1B HHB . +CL0 HHB CHB . . +CL0 CHA CBD C1A . +CL0 C1A CHA NA . +CL0 NA C1A C4A . +CL0 C4A NA C3A . +CL0 C3A C4A C2A . +CL0 H3A C3A . . +CL0 CMA C3A HMA1 . +CL0 HMA3 CMA . . +CL0 HMA2 CMA . . +CL0 HMA1 CMA . . +CL0 C2A C3A CAA . +CL0 H2A C2A . . +CL0 CAA C2A CBA . +CL0 HAA1 CAA . . +CL0 HAA2 CAA . . +CL0 CBA CAA CGA . +CL0 HBA1 CBA . . +CL0 HBA2 CBA . . +CL0 CGA CBA O2A . +CL0 O1A CGA . . +CL0 O2A CGA C1 . +CL0 C1 O2A C2 . +CL0 H11 C1 . . +CL0 H12 C1 . . +CL0 C2 C1 C3 . +CL0 H2 C2 . . +CL0 C3 C2 C5 . +CL0 C4 C3 H41 . +CL0 H43 C4 . . +CL0 H42 C4 . . +CL0 H41 C4 . . +CL0 C5 C3 C6 . +CL0 H51 C5 . . +CL0 H52 C5 . . +CL0 C6 C5 C7 . +CL0 H61 C6 . . +CL0 H62 C6 . . +CL0 C7 C6 C8 . +CL0 H71 C7 . . +CL0 H72 C7 . . +CL0 C8 C7 C10 . +CL0 H8 C8 . . +CL0 C9 C8 H91 . +CL0 H93 C9 . . +CL0 H92 C9 . . +CL0 H91 C9 . . +CL0 C10 C8 C11 . +CL0 H101 C10 . . +CL0 H102 C10 . . +CL0 C11 C10 C12 . +CL0 H111 C11 . . +CL0 H112 C11 . . +CL0 C12 C11 C13 . +CL0 H121 C12 . . +CL0 H122 C12 . . +CL0 C13 C12 C15 . +CL0 H13 C13 . . +CL0 C14 C13 H141 . +CL0 H143 C14 . . +CL0 H142 C14 . . +CL0 H141 C14 . . +CL0 C15 C13 C16 . +CL0 H151 C15 . . +CL0 H152 C15 . . +CL0 C16 C15 C17 . +CL0 H161 C16 . . +CL0 H162 C16 . . +CL0 C17 C16 C18 . +CL0 H171 C17 . . +CL0 H172 C17 . . +CL0 C18 C17 C19 . +CL0 H18 C18 . . +CL0 C20 C18 H201 . +CL0 H203 C20 . . +CL0 H202 C20 . . +CL0 H201 C20 . . +CL0 C19 C18 H191 . +CL0 H193 C19 . . +CL0 H192 C19 . . +CL0 H191 C19 . END +CL0 MG NA . ADD +CL0 CHA C4D . ADD +CL0 CHB C4A . ADD +CL0 CHC C4B . ADD +CL0 CHD C4C . ADD +CL0 C1A C2A . ADD +CL0 NB C1B . ADD +CL0 NC C1C . ADD +CL0 ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CL0 CHA C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]CH){1|H<1>,1|O<1>,2|C<4>,3|C<3>} +CL0 CHB C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +CL0 CHC C(C[5a]C[5a]N[5a])2(H) +CL0 CHD C(C[5a]C[5a]N[5a])2(H) +CL0 NA N[5](C[5]C[5]2)(C[5]C[5]C){1|C<3>,2|H<1>,3|C<4>} +CL0 C1A C[5](C[5]C[5,5a]C[5])(C[5]C[5]CH)(N[5]C[5]){1|C<4>,1|N<2>,2|H<1>,4|C<3>} +CL0 C2A C[5](C[5]C[5]N[5])(C[5]C[5]CH)(CCHH)(H){1|C<4>,2|C<3>} +CL0 C3A C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H){1|C<3>} +CL0 C4A C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +CL0 CMA C(C[5]C[5]2H)(H)3 +CL0 CAA C(C[5]C[5]2H)(CCHH)(H)2 +CL0 CBA C(CC[5]HH)(COO)(H)2 +CL0 CGA C(CCHH)(OC)(O) +CL0 O1A O(CCO) +CL0 O2A O(CCHH)(CCO) +CL0 NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +CL0 C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){2|C<3>} +CL0 C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +CL0 C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +CL0 C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CL0 CMB C(C[5a]C[5a]2)(H)3 +CL0 CAB C(C[5a]C[5a]2)(CHH)(H) +CL0 CBB C(CC[5a]H)(H)2 +CL0 NC N[5a](C[5a]C[5a]C)2{2|C<4>} +CL0 C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CL0 C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +CL0 C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +CL0 C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CL0 CMC C(C[5a]C[5a]2)(H)3 +CL0 CAC C(C[5a]C[5a]2)(CH3)(H)2 +CL0 CBC C(CC[5a]HH)(H)3 +CL0 ND N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +CL0 C1D C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5a]H){2|C<3>} +CL0 C2D C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} +CL0 C3D C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){1|H<1>,3|C<3>} +CL0 C4D C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a])(C[5]C[5]2){1|H<1>,1|N<2>,1|O<1>,2|C<3>,2|C<4>} +CL0 CMD C(C[5a]C[5,5a]C[5a])(H)3 +CL0 CAD C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(O){1|C<4>,1|N<2>,2|C<3>} +CL0 OBD O(C[5]C[5,5a]C[5]) +CL0 CBD C[5](C[5]C[5,5a]C[5])(C[5]C[5,5a]O)(COO)(H){1|C<3>,1|C<4>,2|N<2>} +CL0 CGD C(C[5]C[5]2H)(OC)(O) +CL0 O1D O(CC[5]O) +CL0 O2D O(CC[5]O)(CH3) +CL0 CED C(OC)(H)3 +CL0 C1 C(CCH)(OC)(H)2 +CL0 C2 C(CHHO)(CCC)(H) +CL0 C3 C(CCHH)(CH3)(CCH) +CL0 C4 C(CCC)(H)3 +CL0 C5 C(CCHH)(CCC)(H)2 +CL0 C6 C(CCHH)2(H)2 +CL0 C7 C(CCCH)(CCHH)(H)2 +CL0 C8 C(CCHH)2(CH3)(H) +CL0 C9 C(CCCH)(H)3 +CL0 C10 C(CCCH)(CCHH)(H)2 +CL0 C11 C(CCHH)2(H)2 +CL0 C12 C(CCCH)(CCHH)(H)2 +CL0 C13 C(CCHH)2(CH3)(H) +CL0 C14 C(CCCH)(H)3 +CL0 C15 C(CCCH)(CCHH)(H)2 +CL0 C16 C(CCHH)2(H)2 +CL0 C17 C(CCCH)(CCHH)(H)2 +CL0 C18 C(CCHH)(CH3)2(H) +CL0 C19 C(CCCH)(H)3 +CL0 C20 C(CCCH)(H)3 +CL0 H1 H(CC[5a]C[5]) +CL0 H2 H(CC[5a]2) +CL0 H3 H(CC[5a]2) +CL0 H71 H(C[5]C[5]2C) +CL0 H72 H(C[5]C[5]2C) +CL0 H4 H(CC[5]HH) +CL0 H5 H(CC[5]HH) +CL0 H6 H(CC[5]HH) +CL0 H7 H(CC[5]CH) +CL0 H8 H(CC[5]CH) +CL0 H9 H(CCCH) +CL0 H10 H(CCCH) +CL0 H11 H(CC[5a]HH) +CL0 H12 H(CC[5a]HH) +CL0 H13 H(CC[5a]HH) +CL0 H14 H(CC[5a]C) +CL0 H15 H(CCH) +CL0 H16 H(CCH) +CL0 H17 H(CC[5a]HH) +CL0 H18 H(CC[5a]HH) +CL0 H19 H(CC[5a]HH) +CL0 H20 H(CC[5a]CH) +CL0 H21 H(CC[5a]CH) +CL0 H22 H(CCHH) +CL0 H23 H(CCHH) +CL0 H24 H(CCHH) +CL0 H25 H(CC[5a]HH) +CL0 H26 H(CC[5a]HH) +CL0 H27 H(CC[5a]HH) +CL0 H28 H(C[5]C[5]2C) +CL0 H29 H(CHHO) +CL0 H30 H(CHHO) +CL0 H31 H(CHHO) +CL0 H32 H(CCHO) +CL0 H33 H(CCHO) +CL0 H34 H(CCC) +CL0 H35 H(CCHH) +CL0 H36 H(CCHH) +CL0 H37 H(CCHH) +CL0 H38 H(CCCH) +CL0 H39 H(CCCH) +CL0 H40 H(CCCH) +CL0 H41 H(CCCH) +CL0 H42 H(CCCH) +CL0 H43 H(CCCH) +CL0 H44 H(CC3) +CL0 H45 H(CCHH) +CL0 H46 H(CCHH) +CL0 H47 H(CCHH) +CL0 H48 H(CCCH) +CL0 H49 H(CCCH) +CL0 H50 H(CCCH) +CL0 H51 H(CCCH) +CL0 H52 H(CCCH) +CL0 H53 H(CCCH) +CL0 H54 H(CC3) +CL0 H55 H(CCHH) +CL0 H56 H(CCHH) +CL0 H57 H(CCHH) +CL0 H58 H(CCCH) +CL0 H59 H(CCCH) +CL0 H60 H(CCCH) +CL0 H61 H(CCCH) +CL0 H62 H(CCCH) +CL0 H63 H(CCCH) +CL0 H64 H(CC3) +CL0 H65 H(CCHH) +CL0 H66 H(CCHH) +CL0 H67 H(CCHH) +CL0 H68 H(CCHH) +CL0 H69 H(CCHH) +CL0 H70 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CL0 MG NA single 1.955 0.020 1.955 0.020 -CL0 NB MG single 2.035 0.020 2.035 0.020 -CL0 NC MG single 2.035 0.020 2.035 0.020 -CL0 MG ND single 2.045 0.020 2.045 0.020 -CL0 C1A CHA single 1.490 0.020 1.490 0.020 -CL0 CHA C4D double 1.490 0.020 1.490 0.020 -CL0 CHA CBD single 1.480 0.020 1.480 0.020 -CL0 CHB C4A double 1.340 0.020 1.340 0.020 -CL0 CHB C1B single 1.483 0.020 1.483 0.020 -CL0 HHB CHB single 1.082 0.013 0.975 0.010 -CL0 CHC C4B single 1.483 0.020 1.483 0.020 -CL0 CHC C1C double 1.483 0.020 1.483 0.020 -CL0 HHC CHC single 1.082 0.013 0.975 0.010 -CL0 CHD C4C single 1.483 0.020 1.483 0.020 -CL0 CHD C1D double 1.483 0.020 1.483 0.020 -CL0 HHD CHD single 1.082 0.013 0.975 0.010 -CL0 NA C1A double 1.260 0.020 1.260 0.020 -CL0 C4A NA single 1.330 0.020 1.330 0.020 -CL0 C1A C2A single 1.500 0.020 1.500 0.020 -CL0 C2A C3A single 1.524 0.020 1.524 0.020 -CL0 CAA C2A single 1.524 0.020 1.524 0.020 -CL0 H2A C2A single 1.089 0.010 0.989 0.005 -CL0 C3A C4A single 1.500 0.020 1.500 0.020 -CL0 CMA C3A single 1.524 0.020 1.524 0.020 -CL0 H3A C3A single 1.089 0.010 0.989 0.005 -CL0 HMA1 CMA single 1.089 0.010 0.989 0.005 -CL0 HMA2 CMA single 1.089 0.010 0.989 0.005 -CL0 HMA3 CMA single 1.089 0.010 0.989 0.005 -CL0 CBA CAA single 1.524 0.020 1.524 0.020 -CL0 HAA1 CAA single 1.089 0.010 0.989 0.005 -CL0 HAA2 CAA single 1.089 0.010 0.989 0.005 -CL0 CGA CBA single 1.510 0.020 1.510 0.020 -CL0 HBA1 CBA single 1.089 0.010 0.989 0.005 -CL0 HBA2 CBA single 1.089 0.010 0.989 0.005 -CL0 O1A CGA deloc 1.220 0.020 1.220 0.020 -CL0 O2A CGA deloc 1.454 0.020 1.454 0.020 -CL0 C1 O2A single 1.426 0.020 1.426 0.020 -CL0 NB C1B single 1.337 0.020 1.337 0.020 -CL0 C4B NB single 1.337 0.020 1.337 0.020 -CL0 C1B C2B double 1.490 0.020 1.490 0.020 -CL0 C2B C3B single 1.490 0.020 1.490 0.020 -CL0 CMB C2B single 1.506 0.020 1.506 0.020 -CL0 C3B C4B double 1.490 0.020 1.490 0.020 -CL0 CAB C3B single 1.483 0.020 1.483 0.020 -CL0 HMB1 CMB single 1.089 0.010 0.989 0.005 -CL0 HMB2 CMB single 1.089 0.010 0.989 0.005 -CL0 HMB3 CMB single 1.089 0.010 0.989 0.005 -CL0 CBB CAB double 1.320 0.020 1.320 0.020 -CL0 HAB CAB single 1.082 0.013 0.975 0.010 -CL0 HBB1 CBB single 1.082 0.013 0.975 0.010 -CL0 HBB2 CBB single 1.082 0.013 0.975 0.010 -CL0 NC C1C single 1.337 0.020 1.337 0.020 -CL0 C4C NC double 1.337 0.020 1.337 0.020 -CL0 C1C C2C single 1.490 0.020 1.490 0.020 -CL0 C2C C3C double 1.490 0.020 1.490 0.020 -CL0 CMC C2C single 1.506 0.020 1.506 0.020 -CL0 C3C C4C single 1.490 0.020 1.490 0.020 -CL0 CAC C3C single 1.510 0.020 1.510 0.020 -CL0 HMC1 CMC single 1.089 0.010 0.989 0.005 -CL0 HMC2 CMC single 1.089 0.010 0.989 0.005 -CL0 HMC3 CMC single 1.089 0.010 0.989 0.005 -CL0 CBC CAC single 1.513 0.020 1.513 0.020 -CL0 HAC1 CAC single 1.089 0.010 0.989 0.005 -CL0 HAC2 CAC single 1.089 0.010 0.989 0.005 -CL0 HBC1 CBC single 1.089 0.010 0.989 0.005 -CL0 HBC2 CBC single 1.089 0.010 0.989 0.005 -CL0 HBC3 CBC single 1.089 0.010 0.989 0.005 -CL0 ND C1D single 1.455 0.020 1.455 0.020 -CL0 ND C4D single 1.405 0.020 1.405 0.020 -CL0 C1D C2D single 1.490 0.020 1.490 0.020 -CL0 C2D C3D double 1.490 0.020 1.490 0.020 -CL0 CMD C2D single 1.506 0.020 1.506 0.020 -CL0 C4D C3D single 1.390 0.020 1.390 0.020 -CL0 C3D CAD single 1.490 0.020 1.490 0.020 -CL0 HMD1 CMD single 1.089 0.010 0.989 0.005 -CL0 HMD2 CMD single 1.089 0.010 0.989 0.005 -CL0 HMD3 CMD single 1.089 0.010 0.989 0.005 -CL0 OBD CAD double 1.285 0.020 1.285 0.020 -CL0 CAD CBD single 1.480 0.020 1.480 0.020 -CL0 CBD CGD single 1.500 0.020 1.500 0.020 -CL0 HBD CBD single 1.089 0.010 0.989 0.005 -CL0 CGD O1D deloc 1.220 0.020 1.220 0.020 -CL0 O2D CGD deloc 1.454 0.020 1.454 0.020 -CL0 CED O2D single 1.426 0.020 1.426 0.020 -CL0 HED1 CED single 1.089 0.010 0.989 0.005 -CL0 HED2 CED single 1.089 0.010 0.989 0.005 -CL0 HED3 CED single 1.089 0.010 0.989 0.005 -CL0 C2 C1 single 1.510 0.020 1.510 0.020 -CL0 H11 C1 single 1.089 0.010 0.989 0.005 -CL0 H12 C1 single 1.089 0.010 0.989 0.005 -CL0 C3 C2 double 1.340 0.020 1.340 0.020 -CL0 H2 C2 single 1.082 0.013 0.975 0.010 -CL0 C4 C3 single 1.500 0.020 1.500 0.020 -CL0 C5 C3 single 1.510 0.020 1.510 0.020 -CL0 H41 C4 single 1.089 0.010 0.989 0.005 -CL0 H42 C4 single 1.089 0.010 0.989 0.005 -CL0 H43 C4 single 1.089 0.010 0.989 0.005 -CL0 C6 C5 single 1.524 0.020 1.524 0.020 -CL0 H51 C5 single 1.089 0.010 0.989 0.005 -CL0 H52 C5 single 1.089 0.010 0.989 0.005 -CL0 C7 C6 single 1.524 0.020 1.524 0.020 -CL0 H61 C6 single 1.089 0.010 0.989 0.005 -CL0 H62 C6 single 1.089 0.010 0.989 0.005 -CL0 C8 C7 single 1.524 0.020 1.524 0.020 -CL0 H71 C7 single 1.089 0.010 0.989 0.005 -CL0 H72 C7 single 1.089 0.010 0.989 0.005 -CL0 C9 C8 single 1.524 0.020 1.524 0.020 -CL0 C10 C8 single 1.524 0.020 1.524 0.020 -CL0 H8 C8 single 1.089 0.010 0.989 0.005 -CL0 H91 C9 single 1.089 0.010 0.989 0.005 -CL0 H92 C9 single 1.089 0.010 0.989 0.005 -CL0 H93 C9 single 1.089 0.010 0.989 0.005 -CL0 C11 C10 single 1.524 0.020 1.524 0.020 -CL0 H101 C10 single 1.089 0.010 0.989 0.005 -CL0 H102 C10 single 1.089 0.010 0.989 0.005 -CL0 C12 C11 single 1.524 0.020 1.524 0.020 -CL0 H111 C11 single 1.089 0.010 0.989 0.005 -CL0 H112 C11 single 1.089 0.010 0.989 0.005 -CL0 C13 C12 single 1.524 0.020 1.524 0.020 -CL0 H121 C12 single 1.089 0.010 0.989 0.005 -CL0 H122 C12 single 1.089 0.010 0.989 0.005 -CL0 C14 C13 single 1.524 0.020 1.524 0.020 -CL0 C15 C13 single 1.524 0.020 1.524 0.020 -CL0 H13 C13 single 1.089 0.010 0.989 0.005 -CL0 H141 C14 single 1.089 0.010 0.989 0.005 -CL0 H142 C14 single 1.089 0.010 0.989 0.005 -CL0 H143 C14 single 1.089 0.010 0.989 0.005 -CL0 C16 C15 single 1.524 0.020 1.524 0.020 -CL0 H151 C15 single 1.089 0.010 0.989 0.005 -CL0 H152 C15 single 1.089 0.010 0.989 0.005 -CL0 C17 C16 single 1.524 0.020 1.524 0.020 -CL0 H161 C16 single 1.089 0.010 0.989 0.005 -CL0 H162 C16 single 1.089 0.010 0.989 0.005 -CL0 C18 C17 single 1.524 0.020 1.524 0.020 -CL0 H171 C17 single 1.089 0.010 0.989 0.005 -CL0 H172 C17 single 1.089 0.010 0.989 0.005 -CL0 C19 C18 single 1.524 0.020 1.524 0.020 -CL0 C20 C18 single 1.524 0.020 1.524 0.020 -CL0 H18 C18 single 1.089 0.010 0.989 0.005 -CL0 H191 C19 single 1.089 0.010 0.989 0.005 -CL0 H192 C19 single 1.089 0.010 0.989 0.005 -CL0 H193 C19 single 1.089 0.010 0.989 0.005 -CL0 H201 C20 single 1.089 0.010 0.989 0.005 -CL0 H202 C20 single 1.089 0.010 0.989 0.005 -CL0 H203 C20 single 1.089 0.010 0.989 0.005 +CL0 MG NA SINGLE n 2.17 0.03 2.17 0.03 +CL0 MG NB SINGLE n 2.0 0.02 2.0 0.02 +CL0 MG NC SINGLE n 2.17 0.03 2.17 0.03 +CL0 MG ND SINGLE n 2.0 0.02 2.0 0.02 +CL0 CHA C1A SINGLE n 1.381 0.0127 1.381 0.0127 +CL0 CHA C4D DOUBLE n 1.461 0.0200 1.461 0.0200 +CL0 CHA CBD SINGLE n 1.518 0.0100 1.518 0.0100 +CL0 CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +CL0 CHB C1B SINGLE n 1.435 0.0190 1.435 0.0190 +CL0 CHC C4B SINGLE n 1.407 0.0200 1.407 0.0200 +CL0 CHC C1C DOUBLE n 1.393 0.0200 1.393 0.0200 +CL0 CHD C4C SINGLE n 1.393 0.0200 1.393 0.0200 +CL0 CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +CL0 NA C1A DOUBLE n 1.369 0.0152 1.369 0.0152 +CL0 NA C4A SINGLE n 1.349 0.0124 1.349 0.0124 +CL0 C1A C2A SINGLE n 1.510 0.0135 1.510 0.0135 +CL0 C2A C3A SINGLE n 1.558 0.0100 1.558 0.0100 +CL0 C2A CAA SINGLE n 1.530 0.0133 1.530 0.0133 +CL0 C3A C4A SINGLE n 1.522 0.0143 1.522 0.0143 +CL0 C3A CMA SINGLE n 1.522 0.0172 1.522 0.0172 +CL0 CAA CBA SINGLE n 1.526 0.0118 1.526 0.0118 +CL0 CBA CGA SINGLE n 1.498 0.0167 1.498 0.0167 +CL0 CGA O1A DOUBLE n 1.205 0.0181 1.205 0.0181 +CL0 CGA O2A SINGLE n 1.343 0.0157 1.343 0.0157 +CL0 O2A C1 SINGLE n 1.447 0.0143 1.447 0.0143 +CL0 NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +CL0 NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +CL0 C1B C2B DOUBLE y 1.379 0.0175 1.379 0.0175 +CL0 C2B C3B SINGLE y 1.401 0.0200 1.401 0.0200 +CL0 C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +CL0 C3B C4B DOUBLE y 1.388 0.0111 1.388 0.0111 +CL0 C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +CL0 CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +CL0 NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +CL0 NC C4C DOUBLE y 1.350 0.0200 1.350 0.0200 +CL0 C1C C2C SINGLE y 1.361 0.0165 1.361 0.0165 +CL0 C2C C3C DOUBLE y 1.361 0.0149 1.361 0.0149 +CL0 C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +CL0 C3C C4C SINGLE y 1.374 0.0147 1.374 0.0147 +CL0 C3C CAC SINGLE n 1.502 0.0103 1.502 0.0103 +CL0 CAC CBC SINGLE n 1.522 0.0170 1.522 0.0170 +CL0 ND C1D SINGLE y 1.388 0.0200 1.388 0.0200 +CL0 ND C4D SINGLE y 1.388 0.0200 1.388 0.0200 +CL0 C1D C2D SINGLE y 1.403 0.0200 1.403 0.0200 +CL0 C2D C3D DOUBLE y 1.421 0.0200 1.421 0.0200 +CL0 C2D CMD SINGLE n 1.493 0.0100 1.493 0.0100 +CL0 C3D C4D SINGLE y 1.395 0.0200 1.395 0.0200 +CL0 C3D CAD SINGLE n 1.467 0.0164 1.467 0.0164 +CL0 CAD OBD DOUBLE n 1.223 0.0100 1.223 0.0100 +CL0 CAD CBD SINGLE n 1.579 0.0100 1.579 0.0100 +CL0 CBD CGD SINGLE n 1.518 0.0100 1.518 0.0100 +CL0 CGD O1D DOUBLE n 1.200 0.0109 1.200 0.0109 +CL0 CGD O2D SINGLE n 1.331 0.0167 1.331 0.0167 +CL0 O2D CED SINGLE n 1.449 0.0100 1.449 0.0100 +CL0 C1 C2 SINGLE n 1.481 0.0200 1.481 0.0200 +CL0 C2 C3 DOUBLE n 1.330 0.0100 1.330 0.0100 +CL0 C3 C4 SINGLE n 1.506 0.0100 1.506 0.0100 +CL0 C3 C5 SINGLE n 1.510 0.0101 1.510 0.0101 +CL0 C5 C6 SINGLE n 1.515 0.0200 1.515 0.0200 +CL0 C6 C7 SINGLE n 1.518 0.0200 1.518 0.0200 +CL0 C7 C8 SINGLE n 1.516 0.0200 1.516 0.0200 +CL0 C8 C9 SINGLE n 1.524 0.0200 1.524 0.0200 +CL0 C8 C10 SINGLE n 1.516 0.0200 1.516 0.0200 +CL0 C10 C11 SINGLE n 1.531 0.0135 1.531 0.0135 +CL0 C11 C12 SINGLE n 1.531 0.0135 1.531 0.0135 +CL0 C12 C13 SINGLE n 1.516 0.0200 1.516 0.0200 +CL0 C13 C14 SINGLE n 1.524 0.0200 1.524 0.0200 +CL0 C13 C15 SINGLE n 1.516 0.0200 1.516 0.0200 +CL0 C15 C16 SINGLE n 1.531 0.0135 1.531 0.0135 +CL0 C16 C17 SINGLE n 1.531 0.0135 1.531 0.0135 +CL0 C17 C18 SINGLE n 1.508 0.0200 1.508 0.0200 +CL0 C18 C19 SINGLE n 1.519 0.0200 1.519 0.0200 +CL0 C18 C20 SINGLE n 1.519 0.0200 1.519 0.0200 +CL0 CHB H1 SINGLE n 1.085 0.0150 0.944 0.0100 +CL0 CHC H2 SINGLE n 1.085 0.0150 0.948 0.0107 +CL0 CHD H3 SINGLE n 1.085 0.0150 0.948 0.0107 +CL0 C2A H71 SINGLE n 1.092 0.0100 0.992 0.0161 +CL0 C3A H72 SINGLE n 1.092 0.0100 0.994 0.0103 +CL0 CMA H4 SINGLE n 1.092 0.0100 0.975 0.0200 +CL0 CMA H5 SINGLE n 1.092 0.0100 0.975 0.0200 +CL0 CMA H6 SINGLE n 1.092 0.0100 0.975 0.0200 +CL0 CAA H7 SINGLE n 1.092 0.0100 0.985 0.0191 +CL0 CAA H8 SINGLE n 1.092 0.0100 0.985 0.0191 +CL0 CBA H9 SINGLE n 1.092 0.0100 0.981 0.0172 +CL0 CBA H10 SINGLE n 1.092 0.0100 0.981 0.0172 +CL0 CMB H11 SINGLE n 1.092 0.0100 0.971 0.0135 +CL0 CMB H12 SINGLE n 1.092 0.0100 0.971 0.0135 +CL0 CMB H13 SINGLE n 1.092 0.0100 0.971 0.0135 +CL0 CAB H14 SINGLE n 1.085 0.0150 0.945 0.0100 +CL0 CBB H15 SINGLE n 1.085 0.0150 0.943 0.0100 +CL0 CBB H16 SINGLE n 1.085 0.0150 0.943 0.0100 +CL0 CMC H17 SINGLE n 1.092 0.0100 0.971 0.0135 +CL0 CMC H18 SINGLE n 1.092 0.0100 0.971 0.0135 +CL0 CMC H19 SINGLE n 1.092 0.0100 0.971 0.0135 +CL0 CAC H20 SINGLE n 1.092 0.0100 0.985 0.0107 +CL0 CAC H21 SINGLE n 1.092 0.0100 0.985 0.0107 +CL0 CBC H22 SINGLE n 1.092 0.0100 0.975 0.0134 +CL0 CBC H23 SINGLE n 1.092 0.0100 0.975 0.0134 +CL0 CBC H24 SINGLE n 1.092 0.0100 0.975 0.0134 +CL0 CMD H25 SINGLE n 1.092 0.0100 0.972 0.0113 +CL0 CMD H26 SINGLE n 1.092 0.0100 0.972 0.0113 +CL0 CMD H27 SINGLE n 1.092 0.0100 0.972 0.0113 +CL0 CBD H28 SINGLE n 1.092 0.0100 0.995 0.0100 +CL0 CED H29 SINGLE n 1.092 0.0100 0.971 0.0163 +CL0 CED H30 SINGLE n 1.092 0.0100 0.971 0.0163 +CL0 CED H31 SINGLE n 1.092 0.0100 0.971 0.0163 +CL0 C1 H32 SINGLE n 1.092 0.0100 0.982 0.0200 +CL0 C1 H33 SINGLE n 1.092 0.0100 0.982 0.0200 +CL0 C2 H34 SINGLE n 1.085 0.0150 0.943 0.0155 +CL0 C4 H35 SINGLE n 1.092 0.0100 0.969 0.0191 +CL0 C4 H36 SINGLE n 1.092 0.0100 0.969 0.0191 +CL0 C4 H37 SINGLE n 1.092 0.0100 0.969 0.0191 +CL0 C5 H38 SINGLE n 1.092 0.0100 0.977 0.0121 +CL0 C5 H39 SINGLE n 1.092 0.0100 0.977 0.0121 +CL0 C6 H40 SINGLE n 1.092 0.0100 0.982 0.0161 +CL0 C6 H41 SINGLE n 1.092 0.0100 0.982 0.0161 +CL0 C7 H42 SINGLE n 1.092 0.0100 0.982 0.0111 +CL0 C7 H43 SINGLE n 1.092 0.0100 0.982 0.0111 +CL0 C8 H44 SINGLE n 1.092 0.0100 0.994 0.0103 +CL0 C9 H45 SINGLE n 1.092 0.0100 0.972 0.0156 +CL0 C9 H46 SINGLE n 1.092 0.0100 0.972 0.0156 +CL0 C9 H47 SINGLE n 1.092 0.0100 0.972 0.0156 +CL0 C10 H48 SINGLE n 1.092 0.0100 0.982 0.0111 +CL0 C10 H49 SINGLE n 1.092 0.0100 0.982 0.0111 +CL0 C11 H50 SINGLE n 1.092 0.0100 0.982 0.0163 +CL0 C11 H51 SINGLE n 1.092 0.0100 0.982 0.0163 +CL0 C12 H52 SINGLE n 1.092 0.0100 0.982 0.0111 +CL0 C12 H53 SINGLE n 1.092 0.0100 0.982 0.0111 +CL0 C13 H54 SINGLE n 1.092 0.0100 0.994 0.0103 +CL0 C14 H55 SINGLE n 1.092 0.0100 0.972 0.0156 +CL0 C14 H56 SINGLE n 1.092 0.0100 0.972 0.0156 +CL0 C14 H57 SINGLE n 1.092 0.0100 0.972 0.0156 +CL0 C15 H58 SINGLE n 1.092 0.0100 0.982 0.0111 +CL0 C15 H59 SINGLE n 1.092 0.0100 0.982 0.0111 +CL0 C16 H60 SINGLE n 1.092 0.0100 0.982 0.0163 +CL0 C16 H61 SINGLE n 1.092 0.0100 0.982 0.0163 +CL0 C17 H62 SINGLE n 1.092 0.0100 0.982 0.0111 +CL0 C17 H63 SINGLE n 1.092 0.0100 0.982 0.0111 +CL0 C18 H64 SINGLE n 1.092 0.0100 0.992 0.0164 +CL0 C19 H65 SINGLE n 1.092 0.0100 0.972 0.0156 +CL0 C19 H66 SINGLE n 1.092 0.0100 0.972 0.0156 +CL0 C19 H67 SINGLE n 1.092 0.0100 0.972 0.0156 +CL0 C20 H68 SINGLE n 1.092 0.0100 0.972 0.0156 +CL0 C20 H69 SINGLE n 1.092 0.0100 0.972 0.0156 +CL0 C20 H70 SINGLE n 1.092 0.0100 0.972 0.0156 loop_ _chem_comp_angle.comp_id @@ -472,281 +615,281 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CL0 O1D CGD O2D 119.000 3.000 -CL0 O1D CGD CBD 120.500 3.000 -CL0 O2D CGD CBD 120.000 3.000 -CL0 CGD O2D CED 120.000 3.000 -CL0 O2D CED HED3 109.470 3.000 -CL0 O2D CED HED2 109.470 3.000 -CL0 O2D CED HED1 109.470 3.000 -CL0 HED3 CED HED2 109.470 3.000 -CL0 HED3 CED HED1 109.470 3.000 -CL0 HED2 CED HED1 109.470 3.000 -CL0 CGD CBD HBD 108.810 3.000 -CL0 CGD CBD CAD 109.500 3.000 -CL0 CGD CBD CHA 109.500 3.000 -CL0 HBD CBD CAD 109.470 3.000 -CL0 HBD CBD CHA 109.470 3.000 -CL0 CAD CBD CHA 109.500 3.000 -CL0 CBD CAD OBD 108.000 3.000 -CL0 CBD CAD C3D 108.000 3.000 -CL0 OBD CAD C3D 108.000 3.000 -CL0 CAD C3D C2D 108.000 3.000 -CL0 CAD C3D C4D 108.000 3.000 -CL0 C2D C3D C4D 108.000 3.000 -CL0 C3D C2D CMD 108.000 3.000 -CL0 C3D C2D C1D 108.000 3.000 -CL0 CMD C2D C1D 126.000 3.000 -CL0 C2D CMD HMD3 109.470 3.000 -CL0 C2D CMD HMD2 109.470 3.000 -CL0 C2D CMD HMD1 109.470 3.000 -CL0 HMD3 CMD HMD2 109.470 3.000 -CL0 HMD3 CMD HMD1 109.470 3.000 -CL0 HMD2 CMD HMD1 109.470 3.000 -CL0 C2D C1D CHD 117.000 3.000 -CL0 C2D C1D ND 108.000 3.000 -CL0 CHD C1D ND 108.000 3.000 -CL0 C1D CHD HHD 120.000 3.000 -CL0 C1D CHD C4C 120.000 3.000 -CL0 HHD CHD C4C 120.000 3.000 -CL0 C3D C4D ND 108.000 3.000 -CL0 C3D C4D CHA 108.000 3.000 -CL0 ND C4D CHA 108.000 3.000 -CL0 C4D ND MG 109.500 3.000 -CL0 C4D ND C1D 109.500 3.000 -CL0 MG ND C1D 109.500 3.000 -CL0 ND MG NC 90.000 3.000 -CL0 ND MG NB 90.000 3.000 -CL0 ND MG NA 90.000 3.000 -CL0 NC MG NB 90.000 3.000 -CL0 NC MG NA 90.000 3.000 -CL0 NB MG NA 90.000 3.000 -CL0 MG NC C4C 126.000 3.000 -CL0 MG NC C1C 126.000 3.000 -CL0 C4C NC C1C 108.000 3.000 -CL0 NC C4C C3C 108.000 3.000 -CL0 NC C4C CHD 108.000 3.000 -CL0 C3C C4C CHD 117.000 3.000 -CL0 C4C C3C CAC 126.000 3.000 -CL0 C4C C3C C2C 108.000 3.000 -CL0 CAC C3C C2C 126.000 3.000 -CL0 C3C CAC HAC1 109.470 3.000 -CL0 C3C CAC HAC2 109.470 3.000 -CL0 C3C CAC CBC 109.470 3.000 -CL0 HAC1 CAC HAC2 107.900 3.000 -CL0 HAC1 CAC CBC 109.470 3.000 -CL0 HAC2 CAC CBC 109.470 3.000 -CL0 CAC CBC HBC3 109.470 3.000 -CL0 CAC CBC HBC2 109.470 3.000 -CL0 CAC CBC HBC1 109.470 3.000 -CL0 HBC3 CBC HBC2 109.470 3.000 -CL0 HBC3 CBC HBC1 109.470 3.000 -CL0 HBC2 CBC HBC1 109.470 3.000 -CL0 C3C C2C CMC 126.000 3.000 -CL0 C3C C2C C1C 108.000 3.000 -CL0 CMC C2C C1C 126.000 3.000 -CL0 C2C CMC HMC3 109.470 3.000 -CL0 C2C CMC HMC2 109.470 3.000 -CL0 C2C CMC HMC1 109.470 3.000 -CL0 HMC3 CMC HMC2 109.470 3.000 -CL0 HMC3 CMC HMC1 109.470 3.000 -CL0 HMC2 CMC HMC1 109.470 3.000 -CL0 C2C C1C CHC 117.000 3.000 -CL0 C2C C1C NC 108.000 3.000 -CL0 CHC C1C NC 108.000 3.000 -CL0 C1C CHC HHC 120.000 3.000 -CL0 C1C CHC C4B 120.000 3.000 -CL0 HHC CHC C4B 120.000 3.000 -CL0 MG NB C4B 126.000 3.000 -CL0 MG NB C1B 126.000 3.000 -CL0 C4B NB C1B 108.000 3.000 -CL0 NB C4B C3B 108.000 3.000 -CL0 NB C4B CHC 108.000 3.000 -CL0 C3B C4B CHC 117.000 3.000 -CL0 C4B C3B CAB 117.000 3.000 -CL0 C4B C3B C2B 108.000 3.000 -CL0 CAB C3B C2B 117.000 3.000 -CL0 C3B CAB HAB 120.000 3.000 -CL0 C3B CAB CBB 120.000 3.000 -CL0 HAB CAB CBB 120.000 3.000 -CL0 CAB CBB HBB2 120.000 3.000 -CL0 CAB CBB HBB1 120.000 3.000 -CL0 HBB2 CBB HBB1 120.000 3.000 -CL0 C3B C2B CMB 126.000 3.000 -CL0 C3B C2B C1B 108.000 3.000 -CL0 CMB C2B C1B 126.000 3.000 -CL0 C2B CMB HMB3 109.470 3.000 -CL0 C2B CMB HMB2 109.470 3.000 -CL0 C2B CMB HMB1 109.470 3.000 -CL0 HMB3 CMB HMB2 109.470 3.000 -CL0 HMB3 CMB HMB1 109.470 3.000 -CL0 HMB2 CMB HMB1 109.470 3.000 -CL0 C2B C1B CHB 117.000 3.000 -CL0 C2B C1B NB 108.000 3.000 -CL0 CHB C1B NB 108.000 3.000 -CL0 C1B CHB HHB 120.000 3.000 -CL0 C1B CHB C4A 120.000 3.000 -CL0 HHB CHB C4A 120.000 3.000 -CL0 CBD CHA C1A 108.000 3.000 -CL0 CBD CHA C4D 108.000 3.000 -CL0 C1A CHA C4D 108.000 3.000 -CL0 CHA C1A NA 120.000 3.000 -CL0 CHA C1A C2A 120.000 3.000 -CL0 NA C1A C2A 116.500 3.000 -CL0 C1A NA C4A 120.000 3.000 -CL0 C1A NA MG 120.000 3.000 -CL0 C4A NA MG 120.000 3.000 -CL0 NA C4A C3A 116.500 3.000 -CL0 NA C4A CHB 116.500 3.000 -CL0 C3A C4A CHB 120.000 3.000 -CL0 C4A C3A H3A 108.810 3.000 -CL0 C4A C3A CMA 109.470 3.000 -CL0 C4A C3A C2A 109.470 3.000 -CL0 H3A C3A CMA 108.340 3.000 -CL0 H3A C3A C2A 108.340 3.000 -CL0 CMA C3A C2A 111.000 3.000 -CL0 C3A CMA HMA3 109.470 3.000 -CL0 C3A CMA HMA2 109.470 3.000 -CL0 C3A CMA HMA1 109.470 3.000 -CL0 HMA3 CMA HMA2 109.470 3.000 -CL0 HMA3 CMA HMA1 109.470 3.000 -CL0 HMA2 CMA HMA1 109.470 3.000 -CL0 C3A C2A H2A 108.340 3.000 -CL0 C3A C2A CAA 111.000 3.000 -CL0 C3A C2A C1A 109.470 3.000 -CL0 H2A C2A CAA 108.340 3.000 -CL0 H2A C2A C1A 108.810 3.000 -CL0 CAA C2A C1A 109.470 3.000 -CL0 C2A CAA HAA1 109.470 3.000 -CL0 C2A CAA HAA2 109.470 3.000 -CL0 C2A CAA CBA 111.000 3.000 -CL0 HAA1 CAA HAA2 107.900 3.000 -CL0 HAA1 CAA CBA 109.470 3.000 -CL0 HAA2 CAA CBA 109.470 3.000 -CL0 CAA CBA HBA1 109.470 3.000 -CL0 CAA CBA HBA2 109.470 3.000 -CL0 CAA CBA CGA 109.470 3.000 -CL0 HBA1 CBA HBA2 107.900 3.000 -CL0 HBA1 CBA CGA 109.470 3.000 -CL0 HBA2 CBA CGA 109.470 3.000 -CL0 CBA CGA O1A 120.500 3.000 -CL0 CBA CGA O2A 120.000 3.000 -CL0 O1A CGA O2A 119.000 3.000 -CL0 CGA O2A C1 120.000 3.000 -CL0 O2A C1 H11 109.470 3.000 -CL0 O2A C1 H12 109.470 3.000 -CL0 O2A C1 C2 109.500 3.000 -CL0 H11 C1 H12 107.900 3.000 -CL0 H11 C1 C2 109.470 3.000 -CL0 H12 C1 C2 109.470 3.000 -CL0 C1 C2 H2 120.000 3.000 -CL0 C1 C2 C3 120.500 3.000 -CL0 H2 C2 C3 120.000 3.000 -CL0 C2 C3 C4 120.000 3.000 -CL0 C2 C3 C5 120.000 3.000 -CL0 C4 C3 C5 120.000 3.000 -CL0 C3 C4 H43 109.470 3.000 -CL0 C3 C4 H42 109.470 3.000 -CL0 C3 C4 H41 109.470 3.000 -CL0 H43 C4 H42 109.470 3.000 -CL0 H43 C4 H41 109.470 3.000 -CL0 H42 C4 H41 109.470 3.000 -CL0 C3 C5 H51 109.470 3.000 -CL0 C3 C5 H52 109.470 3.000 -CL0 C3 C5 C6 109.470 3.000 -CL0 H51 C5 H52 107.900 3.000 -CL0 H51 C5 C6 109.470 3.000 -CL0 H52 C5 C6 109.470 3.000 -CL0 C5 C6 H61 109.470 3.000 -CL0 C5 C6 H62 109.470 3.000 -CL0 C5 C6 C7 111.000 3.000 -CL0 H61 C6 H62 107.900 3.000 -CL0 H61 C6 C7 109.470 3.000 -CL0 H62 C6 C7 109.470 3.000 -CL0 C6 C7 H71 109.470 3.000 -CL0 C6 C7 H72 109.470 3.000 -CL0 C6 C7 C8 111.000 3.000 -CL0 H71 C7 H72 107.900 3.000 -CL0 H71 C7 C8 109.470 3.000 -CL0 H72 C7 C8 109.470 3.000 -CL0 C7 C8 H8 108.340 3.000 -CL0 C7 C8 C9 111.000 3.000 -CL0 C7 C8 C10 109.470 3.000 -CL0 H8 C8 C9 108.340 3.000 -CL0 H8 C8 C10 108.340 3.000 -CL0 C9 C8 C10 111.000 3.000 -CL0 C8 C9 H93 109.470 3.000 -CL0 C8 C9 H92 109.470 3.000 -CL0 C8 C9 H91 109.470 3.000 -CL0 H93 C9 H92 109.470 3.000 -CL0 H93 C9 H91 109.470 3.000 -CL0 H92 C9 H91 109.470 3.000 -CL0 C8 C10 H101 109.470 3.000 -CL0 C8 C10 H102 109.470 3.000 -CL0 C8 C10 C11 111.000 3.000 -CL0 H101 C10 H102 107.900 3.000 -CL0 H101 C10 C11 109.470 3.000 -CL0 H102 C10 C11 109.470 3.000 -CL0 C10 C11 H111 109.470 3.000 -CL0 C10 C11 H112 109.470 3.000 -CL0 C10 C11 C12 111.000 3.000 -CL0 H111 C11 H112 107.900 3.000 -CL0 H111 C11 C12 109.470 3.000 -CL0 H112 C11 C12 109.470 3.000 -CL0 C11 C12 H121 109.470 3.000 -CL0 C11 C12 H122 109.470 3.000 -CL0 C11 C12 C13 111.000 3.000 -CL0 H121 C12 H122 107.900 3.000 -CL0 H121 C12 C13 109.470 3.000 -CL0 H122 C12 C13 109.470 3.000 -CL0 C12 C13 H13 108.340 3.000 -CL0 C12 C13 C14 111.000 3.000 -CL0 C12 C13 C15 109.470 3.000 -CL0 H13 C13 C14 108.340 3.000 -CL0 H13 C13 C15 108.340 3.000 -CL0 C14 C13 C15 111.000 3.000 -CL0 C13 C14 H143 109.470 3.000 -CL0 C13 C14 H142 109.470 3.000 -CL0 C13 C14 H141 109.470 3.000 -CL0 H143 C14 H142 109.470 3.000 -CL0 H143 C14 H141 109.470 3.000 -CL0 H142 C14 H141 109.470 3.000 -CL0 C13 C15 H151 109.470 3.000 -CL0 C13 C15 H152 109.470 3.000 -CL0 C13 C15 C16 111.000 3.000 -CL0 H151 C15 H152 107.900 3.000 -CL0 H151 C15 C16 109.470 3.000 -CL0 H152 C15 C16 109.470 3.000 -CL0 C15 C16 H161 109.470 3.000 -CL0 C15 C16 H162 109.470 3.000 -CL0 C15 C16 C17 111.000 3.000 -CL0 H161 C16 H162 107.900 3.000 -CL0 H161 C16 C17 109.470 3.000 -CL0 H162 C16 C17 109.470 3.000 -CL0 C16 C17 H171 109.470 3.000 -CL0 C16 C17 H172 109.470 3.000 -CL0 C16 C17 C18 111.000 3.000 -CL0 H171 C17 H172 107.900 3.000 -CL0 H171 C17 C18 109.470 3.000 -CL0 H172 C17 C18 109.470 3.000 -CL0 C17 C18 H18 108.340 3.000 -CL0 C17 C18 C20 111.000 3.000 -CL0 C17 C18 C19 111.000 3.000 -CL0 H18 C18 C20 108.340 3.000 -CL0 H18 C18 C19 108.340 3.000 -CL0 C20 C18 C19 111.000 3.000 -CL0 C18 C20 H203 109.470 3.000 -CL0 C18 C20 H202 109.470 3.000 -CL0 C18 C20 H201 109.470 3.000 -CL0 H203 C20 H202 109.470 3.000 -CL0 H203 C20 H201 109.470 3.000 -CL0 H202 C20 H201 109.470 3.000 -CL0 C18 C19 H193 109.470 3.000 -CL0 C18 C19 H192 109.470 3.000 -CL0 C18 C19 H191 109.470 3.000 -CL0 H193 C19 H192 109.470 3.000 -CL0 H193 C19 H191 109.470 3.000 -CL0 H192 C19 H191 109.470 3.000 +CL0 MG NA C1A 125.9545 5.0 +CL0 MG NA C4A 125.9545 5.0 +CL0 MG NB C1B 127.1020 5.0 +CL0 MG NB C4B 127.1020 5.0 +CL0 MG NC C1C 127.3755 5.0 +CL0 MG NC C4C 127.3755 5.0 +CL0 MG ND C1D 126.8340 5.0 +CL0 MG ND C4D 126.8340 5.0 +CL0 C1A CHA C4D 128.223 3.00 +CL0 C1A CHA CBD 126.054 1.50 +CL0 C4D CHA CBD 105.724 1.50 +CL0 C4A CHB C1B 126.280 3.00 +CL0 C4A CHB H1 116.721 1.50 +CL0 C1B CHB H1 116.999 3.00 +CL0 C4B CHC C1C 124.237 3.00 +CL0 C4B CHC H2 117.882 3.00 +CL0 C1C CHC H2 117.882 3.00 +CL0 C4C CHD C1D 124.237 3.00 +CL0 C4C CHD H3 117.882 3.00 +CL0 C1D CHD H3 117.882 3.00 +CL0 C1A NA C4A 108.091 1.50 +CL0 CHA C1A NA 120.852 1.50 +CL0 CHA C1A C2A 125.976 1.50 +CL0 NA C1A C2A 113.172 1.50 +CL0 C1A C2A C3A 101.706 1.50 +CL0 C1A C2A CAA 112.476 3.00 +CL0 C1A C2A H71 110.823 3.00 +CL0 C3A C2A CAA 112.326 3.00 +CL0 C3A C2A H71 110.493 3.00 +CL0 CAA C2A H71 108.352 2.14 +CL0 C2A C3A C4A 101.953 1.50 +CL0 C2A C3A CMA 112.414 1.50 +CL0 C2A C3A H72 110.907 3.00 +CL0 C4A C3A CMA 112.951 1.50 +CL0 C4A C3A H72 110.632 3.00 +CL0 CMA C3A H72 106.927 3.00 +CL0 CHB C4A NA 124.242 1.50 +CL0 CHB C4A C3A 122.183 2.05 +CL0 NA C4A C3A 113.574 1.50 +CL0 C3A CMA H4 109.886 1.50 +CL0 C3A CMA H5 109.886 1.50 +CL0 C3A CMA H6 109.886 1.50 +CL0 H4 CMA H5 109.374 2.18 +CL0 H4 CMA H6 109.374 2.18 +CL0 H5 CMA H6 109.374 2.18 +CL0 C2A CAA CBA 114.776 1.50 +CL0 C2A CAA H7 108.647 1.50 +CL0 C2A CAA H8 108.647 1.50 +CL0 CBA CAA H7 108.901 1.50 +CL0 CBA CAA H8 108.901 1.50 +CL0 H7 CAA H8 107.711 1.50 +CL0 CAA CBA CGA 112.753 3.00 +CL0 CAA CBA H9 108.907 1.50 +CL0 CAA CBA H10 108.907 1.50 +CL0 CGA CBA H9 108.908 1.50 +CL0 CGA CBA H10 108.908 1.50 +CL0 H9 CBA H10 107.539 1.50 +CL0 CBA CGA O1A 125.336 1.50 +CL0 CBA CGA O2A 111.652 1.50 +CL0 O1A CGA O2A 123.012 1.56 +CL0 CGA O2A C1 116.186 3.00 +CL0 C1B NB C4B 105.796 3.00 +CL0 CHB C1B NB 122.477 3.00 +CL0 CHB C1B C2B 128.232 3.00 +CL0 NB C1B C2B 109.291 1.50 +CL0 C1B C2B C3B 108.186 3.00 +CL0 C1B C2B CMB 126.778 1.50 +CL0 C3B C2B CMB 125.036 3.00 +CL0 C2B C3B C4B 107.432 3.00 +CL0 C2B C3B CAB 125.770 3.00 +CL0 C4B C3B CAB 126.798 3.00 +CL0 CHC C4B NB 121.757 3.00 +CL0 CHC C4B C3B 128.949 3.00 +CL0 NB C4B C3B 109.294 2.29 +CL0 C2B CMB H11 109.572 1.50 +CL0 C2B CMB H12 109.572 1.50 +CL0 C2B CMB H13 109.572 1.50 +CL0 H11 CMB H12 109.322 1.87 +CL0 H11 CMB H13 109.322 1.87 +CL0 H12 CMB H13 109.322 1.87 +CL0 C3B CAB CBB 127.109 3.00 +CL0 C3B CAB H14 116.019 1.61 +CL0 CBB CAB H14 116.872 2.59 +CL0 CAB CBB H15 119.970 1.50 +CL0 CAB CBB H16 119.970 1.50 +CL0 H15 CBB H16 120.061 1.50 +CL0 C1C NC C4C 105.249 3.00 +CL0 CHC C1C NC 122.751 3.00 +CL0 CHC C1C C2C 128.506 3.00 +CL0 NC C1C C2C 108.743 1.50 +CL0 C1C C2C C3C 108.632 3.00 +CL0 C1C C2C CMC 126.624 1.50 +CL0 C3C C2C CMC 124.744 3.00 +CL0 C2C C3C C4C 108.632 3.00 +CL0 C2C C3C CAC 125.891 1.50 +CL0 C4C C3C CAC 125.476 3.00 +CL0 CHD C4C NC 122.751 3.00 +CL0 CHD C4C C3C 128.506 3.00 +CL0 NC C4C C3C 108.743 1.50 +CL0 C2C CMC H17 109.572 1.50 +CL0 C2C CMC H18 109.572 1.50 +CL0 C2C CMC H19 109.572 1.50 +CL0 H17 CMC H18 109.322 1.87 +CL0 H17 CMC H19 109.322 1.87 +CL0 H18 CMC H19 109.322 1.87 +CL0 C3C CAC CBC 112.705 1.50 +CL0 C3C CAC H20 109.068 1.50 +CL0 C3C CAC H21 109.068 1.50 +CL0 CBC CAC H20 108.996 1.50 +CL0 CBC CAC H21 108.996 1.50 +CL0 H20 CAC H21 107.849 1.50 +CL0 CAC CBC H22 109.532 1.50 +CL0 CAC CBC H23 109.532 1.50 +CL0 CAC CBC H24 109.532 1.50 +CL0 H22 CBC H23 109.323 2.47 +CL0 H22 CBC H24 109.323 2.47 +CL0 H23 CBC H24 109.323 2.47 +CL0 C1D ND C4D 106.332 3.00 +CL0 CHD C1D ND 122.578 3.00 +CL0 CHD C1D C2D 128.332 3.00 +CL0 ND C1D C2D 109.090 1.50 +CL0 C1D C2D C3D 107.688 3.00 +CL0 C1D C2D CMD 126.278 3.00 +CL0 C3D C2D CMD 126.034 2.54 +CL0 C2D C3D C4D 108.166 3.00 +CL0 C2D C3D CAD 143.238 2.44 +CL0 C4D C3D CAD 108.596 3.00 +CL0 CHA C4D ND 138.344 3.00 +CL0 CHA C4D C3D 112.932 3.00 +CL0 ND C4D C3D 108.723 3.00 +CL0 C2D CMD H25 109.553 1.50 +CL0 C2D CMD H26 109.553 1.50 +CL0 C2D CMD H27 109.553 1.50 +CL0 H25 CMD H26 109.464 1.50 +CL0 H25 CMD H27 109.464 1.50 +CL0 H26 CMD H27 109.464 1.50 +CL0 C3D CAD OBD 130.496 1.50 +CL0 C3D CAD CBD 106.575 1.50 +CL0 OBD CAD CBD 122.928 1.50 +CL0 CHA CBD CAD 104.366 1.50 +CL0 CHA CBD CGD 112.379 1.50 +CL0 CHA CBD H28 109.659 1.50 +CL0 CAD CBD CGD 108.936 3.00 +CL0 CAD CBD H28 112.478 3.00 +CL0 CGD CBD H28 108.997 2.84 +CL0 CBD CGD O1D 124.250 1.50 +CL0 CBD CGD O2D 112.094 1.50 +CL0 O1D CGD O2D 123.655 1.75 +CL0 CGD O2D CED 116.110 1.50 +CL0 O2D CED H29 109.385 1.50 +CL0 O2D CED H30 109.385 1.50 +CL0 O2D CED H31 109.385 1.50 +CL0 H29 CED H30 109.526 2.98 +CL0 H29 CED H31 109.526 2.98 +CL0 H30 CED H31 109.526 2.98 +CL0 O2A C1 C2 109.743 3.00 +CL0 O2A C1 H32 109.337 1.50 +CL0 O2A C1 H33 109.337 1.50 +CL0 C2 C1 H32 109.744 1.70 +CL0 C2 C1 H33 109.744 1.70 +CL0 H32 C1 H33 108.530 1.50 +CL0 C1 C2 C3 126.687 1.50 +CL0 C1 C2 H34 116.859 3.00 +CL0 C3 C2 H34 116.454 1.50 +CL0 C2 C3 C4 123.136 3.00 +CL0 C2 C3 C5 121.464 3.00 +CL0 C4 C3 C5 115.400 1.50 +CL0 C3 C4 H35 109.593 1.50 +CL0 C3 C4 H36 109.593 1.50 +CL0 C3 C4 H37 109.593 1.50 +CL0 H35 C4 H36 109.310 2.16 +CL0 H35 C4 H37 109.310 2.16 +CL0 H36 C4 H37 109.310 2.16 +CL0 C3 C5 C6 113.665 2.18 +CL0 C3 C5 H38 108.787 1.50 +CL0 C3 C5 H39 108.787 1.50 +CL0 C6 C5 H38 108.443 1.50 +CL0 C6 C5 H39 108.443 1.50 +CL0 H38 C5 H39 107.670 1.50 +CL0 C5 C6 C7 113.945 2.56 +CL0 C5 C6 H40 108.455 2.25 +CL0 C5 C6 H41 108.455 2.25 +CL0 C7 C6 H40 108.686 1.50 +CL0 C7 C6 H41 108.686 1.50 +CL0 H40 C6 H41 107.566 1.82 +CL0 C6 C7 C8 113.555 1.50 +CL0 C6 C7 H42 108.411 1.50 +CL0 C6 C7 H43 108.411 1.50 +CL0 C8 C7 H42 108.535 1.50 +CL0 C8 C7 H43 108.535 1.50 +CL0 H42 C7 H43 107.516 1.50 +CL0 C7 C8 C9 111.582 1.50 +CL0 C7 C8 C10 112.181 3.00 +CL0 C7 C8 H44 106.964 2.50 +CL0 C9 C8 C10 111.582 1.50 +CL0 C9 C8 H44 108.047 1.59 +CL0 C10 C8 H44 106.964 2.50 +CL0 C8 C9 H45 109.709 1.50 +CL0 C8 C9 H46 109.709 1.50 +CL0 C8 C9 H47 109.709 1.50 +CL0 H45 C9 H46 109.390 1.50 +CL0 H45 C9 H47 109.390 1.50 +CL0 H46 C9 H47 109.390 1.50 +CL0 C8 C10 C11 113.555 1.50 +CL0 C8 C10 H48 108.535 1.50 +CL0 C8 C10 H49 108.535 1.50 +CL0 C11 C10 H48 108.411 1.50 +CL0 C11 C10 H49 108.411 1.50 +CL0 H48 C10 H49 107.516 1.50 +CL0 C10 C11 C12 114.412 3.00 +CL0 C10 C11 H50 108.686 1.50 +CL0 C10 C11 H51 108.686 1.50 +CL0 C12 C11 H50 108.686 1.50 +CL0 C12 C11 H51 108.686 1.50 +CL0 H50 C11 H51 107.566 1.82 +CL0 C11 C12 C13 113.555 1.50 +CL0 C11 C12 H52 108.411 1.50 +CL0 C11 C12 H53 108.411 1.50 +CL0 C13 C12 H52 108.535 1.50 +CL0 C13 C12 H53 108.535 1.50 +CL0 H52 C12 H53 107.516 1.50 +CL0 C12 C13 C14 111.582 1.50 +CL0 C12 C13 C15 112.181 3.00 +CL0 C12 C13 H54 106.964 2.50 +CL0 C14 C13 C15 111.582 1.50 +CL0 C14 C13 H54 108.047 1.59 +CL0 C15 C13 H54 106.964 2.50 +CL0 C13 C14 H55 109.709 1.50 +CL0 C13 C14 H56 109.709 1.50 +CL0 C13 C14 H57 109.709 1.50 +CL0 H55 C14 H56 109.390 1.50 +CL0 H55 C14 H57 109.390 1.50 +CL0 H56 C14 H57 109.390 1.50 +CL0 C13 C15 C16 113.555 1.50 +CL0 C13 C15 H58 108.535 1.50 +CL0 C13 C15 H59 108.535 1.50 +CL0 C16 C15 H58 108.411 1.50 +CL0 C16 C15 H59 108.411 1.50 +CL0 H58 C15 H59 107.516 1.50 +CL0 C15 C16 C17 114.412 3.00 +CL0 C15 C16 H60 108.686 1.50 +CL0 C15 C16 H61 108.686 1.50 +CL0 C17 C16 H60 108.686 1.50 +CL0 C17 C16 H61 108.686 1.50 +CL0 H60 C16 H61 107.566 1.82 +CL0 C16 C17 C18 115.401 1.50 +CL0 C16 C17 H62 108.411 1.50 +CL0 C16 C17 H63 108.411 1.50 +CL0 C18 C17 H62 108.450 1.50 +CL0 C18 C17 H63 108.450 1.50 +CL0 H62 C17 H63 107.516 1.50 +CL0 C17 C18 C19 111.499 3.00 +CL0 C17 C18 C20 111.499 3.00 +CL0 C17 C18 H64 107.743 1.50 +CL0 C19 C18 C20 110.647 1.82 +CL0 C19 C18 H64 107.962 1.81 +CL0 C20 C18 H64 107.962 1.81 +CL0 C18 C19 H65 109.527 1.50 +CL0 C18 C19 H66 109.527 1.50 +CL0 C18 C19 H67 109.527 1.50 +CL0 H65 C19 H66 109.390 1.50 +CL0 H65 C19 H67 109.390 1.50 +CL0 H66 C19 H67 109.390 1.50 +CL0 C18 C20 H68 109.527 1.50 +CL0 C18 C20 H69 109.527 1.50 +CL0 C18 C20 H70 109.527 1.50 +CL0 H68 C20 H69 109.390 1.50 +CL0 H68 C20 H70 109.390 1.50 +CL0 H69 C20 H70 109.390 1.50 +CL0 NB MG NC 90.17 9.81 +CL0 NB MG NA 90.17 9.81 +CL0 NB MG ND 119.95 10.64 +CL0 NC MG NA 158.22 14.46 +CL0 NC MG ND 90.17 9.81 +CL0 NA MG ND 90.17 9.81 loop_ _chem_comp_tor.comp_id @@ -758,76 +901,72 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CL0 var_1 O1D CGD O2D CED 5.404 20.000 1 -CL0 var_2 CGD O2D CED HED1 -179.970 20.000 1 -CL0 var_3 O1D CGD CBD CHA 11.365 20.000 3 -CL0 CONST_1 CGD CBD CAD C3D 0.000 0.000 0 -CL0 CONST_2 CBD CAD C3D C4D -9.633 0.000 0 -CL0 CONST_3 CAD C3D C2D C1D -176.431 0.000 0 -CL0 var_4 C3D C2D CMD HMD1 0.346 20.000 1 -CL0 CONST_4 C3D C2D C1D CHD 180.000 0.000 0 -CL0 var_5 C2D C1D CHD C4C 174.837 20.000 1 -CL0 var_6 C1D CHD C4C NC -0.611 20.000 1 -CL0 CONST_5 CAD C3D C4D ND -179.304 0.000 0 -CL0 CONST_6 C3D C4D ND MG 0.000 0.000 0 -CL0 CONST_7 C4D ND C1D C2D 3.744 0.000 0 -CL0 var_7 C4D ND MG NB 100.727 20.000 1 -CL0 var_8 ND MG NA C1A -12.812 20.000 1 -CL0 var_9 ND MG NC C4C 12.615 20.000 1 -CL0 CONST_8 MG NC C1C C2C -170.675 0.000 0 -CL0 CONST_9 MG NC C4C C3C 172.599 0.000 0 -CL0 CONST_10 NC C4C C3C C2C 0.000 0.000 0 -CL0 var_10 C4C C3C CAC CBC 102.317 20.000 2 -CL0 var_11 C3C CAC CBC HBC1 -179.932 20.000 3 -CL0 CONST_11 C4C C3C C2C C1C 0.000 0.000 0 -CL0 var_12 C3C C2C CMC HMC1 1.690 20.000 1 -CL0 CONST_12 C3C C2C C1C CHC 180.000 0.000 0 -CL0 var_13 C2C C1C CHC C4B -179.283 20.000 1 -CL0 var_14 C1C CHC C4B NB 1.634 20.000 1 -CL0 var_15 ND MG NB C4B 94.164 20.000 1 -CL0 CONST_13 MG NB C1B C2B -167.410 0.000 0 -CL0 CONST_14 MG NB C4B C3B 166.865 0.000 0 -CL0 CONST_15 NB C4B C3B C2B 0.000 0.000 0 -CL0 var_16 C4B C3B CAB CBB 4.619 20.000 1 -CL0 CONST_16 C3B CAB CBB HBB1 0.001 0.000 0 -CL0 CONST_17 C4B C3B C2B C1B 0.000 0.000 0 -CL0 var_17 C3B C2B CMB HMB1 -1.369 20.000 1 -CL0 CONST_18 C3B C2B C1B CHB 180.000 0.000 0 -CL0 var_18 C2B C1B CHB C4A 176.446 20.000 1 -CL0 var_19 C1B CHB C4A NA -1.355 20.000 1 -CL0 var_20 CGD CBD CHA C1A 54.851 20.000 1 -CL0 CONST_19 CBD CHA C4D C3D 4.461 0.000 0 -CL0 var_21 CBD CHA C1A NA 178.670 20.000 1 -CL0 var_22 CHA C1A C2A C3A -177.426 20.000 3 -CL0 CONST_20 CHA C1A NA C4A 180.000 0.000 0 -CL0 CONST_21 C1A NA C4A C3A 0.000 0.000 0 -CL0 var_23 NA C4A C3A C2A 8.644 20.000 3 -CL0 var_24 C4A C3A CMA HMA1 -65.476 20.000 3 -CL0 var_25 C4A C3A C2A CAA 113.720 20.000 3 -CL0 var_26 C3A C2A CAA CBA 69.873 20.000 3 -CL0 var_27 C2A CAA CBA CGA 55.606 20.000 3 -CL0 var_28 CAA CBA CGA O2A -120.523 20.000 3 -CL0 var_29 CBA CGA O2A C1 166.927 20.000 1 -CL0 var_30 CGA O2A C1 C2 -80.006 20.000 1 -CL0 var_31 O2A C1 C2 C3 -101.781 20.000 1 -CL0 CONST_22 C1 C2 C3 C5 -177.177 0.000 0 -CL0 var_32 C2 C3 C4 H41 -179.929 20.000 1 -CL0 var_33 C2 C3 C5 C6 75.542 20.000 3 -CL0 var_34 C3 C5 C6 C7 97.580 20.000 3 -CL0 var_35 C5 C6 C7 C8 -178.374 20.000 3 -CL0 var_36 C6 C7 C8 C10 70.135 20.000 3 -CL0 var_37 C7 C8 C9 H91 179.957 20.000 3 -CL0 var_38 C7 C8 C10 C11 56.328 20.000 3 -CL0 var_39 C8 C10 C11 C12 176.669 20.000 3 -CL0 var_40 C10 C11 C12 C13 156.131 20.000 3 -CL0 var_41 C11 C12 C13 C15 -67.452 20.000 3 -CL0 var_42 C12 C13 C14 H141 179.977 20.000 3 -CL0 var_43 C12 C13 C15 C16 -41.015 20.000 3 -CL0 var_44 C13 C15 C16 C17 -71.688 20.000 3 -CL0 var_45 C15 C16 C17 C18 -179.126 20.000 3 -CL0 var_46 C16 C17 C18 C19 176.038 20.000 3 -CL0 var_47 C17 C18 C20 H201 -179.934 20.000 3 -CL0 var_48 C17 C18 C19 H191 179.982 20.000 3 +CL0 sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 1 +CL0 sp2_sp3_1 C1A CHA CBD CGD -60.000 20.0 6 +CL0 sp2_sp2_2 NA C1A CHA C4D 180.000 5.0 2 +CL0 sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +CL0 sp2_sp3_2 O1A CGA CBA CAA 120.000 20.0 6 +CL0 sp2_sp2_3 CBA CGA O2A C1 180.000 5.0 2 +CL0 sp2_sp3_3 C2 C1 O2A CGA 180.000 20.0 3 +CL0 const_0 CHB C1B NB C4B 180.000 0.0 1 +CL0 const_1 CHC C4B NB C1B 180.000 0.0 1 +CL0 const_2 CHB C1B C2B CMB 0.000 0.0 1 +CL0 const_3 CMB C2B C3B CAB 0.000 0.0 1 +CL0 sp2_sp3_4 C1B C2B CMB H11 150.000 20.0 6 +CL0 const_4 CAB C3B C4B CHC 0.000 0.0 1 +CL0 sp2_sp2_4 C2B C3B CAB CBB 180.000 5.0 2 +CL0 sp2_sp2_5 NB C1B CHB C4A 0.000 5.0 2 +CL0 sp2_sp2_6 NA C4A CHB C1B 0.000 5.0 2 +CL0 sp2_sp2_7 C3B CAB CBB H15 180.000 5.0 2 +CL0 const_5 CHC C1C NC C4C 180.000 0.0 1 +CL0 const_6 CHD C4C NC C1C 180.000 0.0 1 +CL0 const_7 CHC C1C C2C CMC 0.000 0.0 1 +CL0 const_8 CMC C2C C3C CAC 0.000 0.0 1 +CL0 sp2_sp3_5 C1C C2C CMC H17 150.000 20.0 6 +CL0 const_9 CAC C3C C4C CHD 0.000 0.0 1 +CL0 sp2_sp3_6 C2C C3C CAC CBC -90.000 20.0 6 +CL0 sp3_sp3_2 C3C CAC CBC H22 180.000 10.0 3 +CL0 sp2_sp2_8 NB C4B CHC C1C 0.000 5.0 2 +CL0 sp2_sp2_9 NC C1C CHC C4B 0.000 5.0 2 +CL0 const_10 CHD C1D ND C4D 180.000 0.0 1 +CL0 const_11 CHA C4D ND C1D 180.000 0.0 1 +CL0 const_12 CHD C1D C2D CMD 0.000 0.0 1 +CL0 const_13 CMD C2D C3D C4D 180.000 0.0 1 +CL0 sp2_sp3_7 C1D C2D CMD H25 150.000 20.0 6 +CL0 const_14 C2D C3D C4D CHA 180.000 0.0 1 +CL0 sp2_sp2_10 C2D C3D CAD OBD 0.000 5.0 1 +CL0 sp2_sp3_8 OBD CAD CBD CGD -60.000 20.0 6 +CL0 sp2_sp3_9 O1D CGD CBD CHA 0.000 20.0 6 +CL0 sp2_sp2_11 NC C4C CHD C1D 0.000 5.0 2 +CL0 sp2_sp2_12 ND C1D CHD C4C 0.000 5.0 2 +CL0 sp2_sp2_13 O1D CGD O2D CED 0.000 5.0 2 +CL0 sp2_sp3_10 H29 CED O2D CGD -60.000 20.0 3 +CL0 sp2_sp3_11 C3 C2 C1 O2A 120.000 20.0 6 +CL0 sp2_sp2_14 C1 C2 C3 C4 0.000 5.0 2 +CL0 sp2_sp3_12 C2 C3 C4 H35 0.000 20.0 6 +CL0 sp2_sp3_13 C2 C3 C5 C6 120.000 20.0 6 +CL0 sp3_sp3_3 C3 C5 C6 C7 180.000 10.0 3 +CL0 sp3_sp3_4 C5 C6 C7 C8 180.000 10.0 3 +CL0 sp2_sp2_15 CHA C1A NA C4A 180.000 5.0 1 +CL0 sp2_sp2_16 CHB C4A NA C1A 180.000 5.0 1 +CL0 sp3_sp3_5 C6 C7 C8 C9 180.000 10.0 3 +CL0 sp3_sp3_6 C7 C8 C9 H45 180.000 10.0 3 +CL0 sp3_sp3_7 C11 C10 C8 C7 180.000 10.0 3 +CL0 sp3_sp3_8 C8 C10 C11 C12 180.000 10.0 3 +CL0 sp3_sp3_9 C10 C11 C12 C13 180.000 10.0 3 +CL0 sp3_sp3_10 C11 C12 C13 C14 180.000 10.0 3 +CL0 sp3_sp3_11 C12 C13 C14 H55 180.000 10.0 3 +CL0 sp3_sp3_12 C12 C13 C15 C16 180.000 10.0 3 +CL0 sp3_sp3_13 C13 C15 C16 C17 180.000 10.0 3 +CL0 sp3_sp3_14 C15 C16 C17 C18 180.000 10.0 3 +CL0 sp2_sp3_14 CHA C1A C2A CAA -60.000 20.0 6 +CL0 sp3_sp3_15 C16 C17 C18 C19 -60.000 10.0 3 +CL0 sp3_sp3_16 C17 C18 C19 H65 180.000 10.0 3 +CL0 sp3_sp3_17 C17 C18 C20 H68 60.000 10.0 3 +CL0 sp3_sp3_18 C1A C2A CAA CBA 180.000 10.0 3 +CL0 sp3_sp3_19 CAA C2A C3A CMA 60.000 10.0 3 +CL0 sp2_sp3_15 CHB C4A C3A CMA -60.000 20.0 6 +CL0 sp3_sp3_20 C2A C3A CMA H4 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -837,98 +976,152 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -CL0 chir_01 C2A C1A C3A CAA positiv -CL0 chir_02 C3A C2A C4A CMA negativ -CL0 chir_04 CBD CHA CAD CGD positiv -CL0 chir_05 C8 C7 C9 C10 both -CL0 chir_06 C13 C12 C14 C15 positiv -CL0 chir_07 C18 C17 C19 C20 negativ +CL0 chir_1 C2A C1A C3A CAA positive +CL0 chir_2 C3A C4A C2A CMA positive +CL0 chir_3 CBD CGD CAD CHA positive +CL0 chir_4 C8 C7 C10 C9 negative +CL0 chir_5 C13 C12 C15 C14 negative +CL0 chir_6 C18 C17 C19 C20 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -CL0 plan-1 CHA 0.020 -CL0 plan-1 C1A 0.020 -CL0 plan-1 C4D 0.020 -CL0 plan-1 CBD 0.020 -CL0 plan-1 CAD 0.020 -CL0 plan-1 ND 0.020 -CL0 plan-1 C3D 0.020 -CL0 plan-1 OBD 0.020 -CL0 plan-1 C1D 0.020 -CL0 plan-1 C2D 0.020 -CL0 plan-1 CHD 0.020 -CL0 plan-1 CMD 0.020 -CL0 plan-1 HHD 0.020 -CL0 plan-2 CHB 0.020 -CL0 plan-2 C4A 0.020 -CL0 plan-2 C1B 0.020 -CL0 plan-2 HHB 0.020 -CL0 plan-3 CHC 0.020 -CL0 plan-3 C4B 0.020 -CL0 plan-3 C1C 0.020 -CL0 plan-3 HHC 0.020 -CL0 plan-4 CHD 0.020 -CL0 plan-4 C4C 0.020 -CL0 plan-4 C1D 0.020 -CL0 plan-4 HHD 0.020 -CL0 plan-5 NA 0.020 -CL0 plan-5 MG 0.020 -CL0 plan-5 C1A 0.020 -CL0 plan-5 C4A 0.020 -CL0 plan-6 C1A 0.020 -CL0 plan-6 CHA 0.020 -CL0 plan-6 NA 0.020 -CL0 plan-6 C2A 0.020 -CL0 plan-7 C4A 0.020 -CL0 plan-7 CHB 0.020 -CL0 plan-7 NA 0.020 -CL0 plan-7 C3A 0.020 -CL0 plan-7 HHB 0.020 -CL0 plan-8 CGA 0.020 -CL0 plan-8 CBA 0.020 -CL0 plan-8 O1A 0.020 -CL0 plan-8 O2A 0.020 -CL0 plan-9 NB 0.020 -CL0 plan-9 MG 0.020 -CL0 plan-9 C1B 0.020 -CL0 plan-9 C4B 0.020 -CL0 plan-9 C2B 0.020 -CL0 plan-9 C3B 0.020 -CL0 plan-9 CHB 0.020 -CL0 plan-9 CMB 0.020 -CL0 plan-9 CAB 0.020 -CL0 plan-9 CHC 0.020 -CL0 plan-9 HHB 0.020 -CL0 plan-9 HAB 0.020 -CL0 plan-9 HHC 0.020 -CL0 plan-10 CAB 0.020 -CL0 plan-10 C3B 0.020 -CL0 plan-10 CBB 0.020 -CL0 plan-10 HAB 0.020 -CL0 plan-10 HBB1 0.020 -CL0 plan-10 HBB2 0.020 -CL0 plan-11 NC 0.020 -CL0 plan-11 MG 0.020 -CL0 plan-11 C1C 0.020 -CL0 plan-11 C4C 0.020 -CL0 plan-11 C2C 0.020 -CL0 plan-11 C3C 0.020 -CL0 plan-11 CHC 0.020 -CL0 plan-11 CMC 0.020 -CL0 plan-11 CAC 0.020 -CL0 plan-11 CHD 0.020 -CL0 plan-11 HHC 0.020 -CL0 plan-11 HHD 0.020 -CL0 plan-12 CGD 0.020 -CL0 plan-12 CBD 0.020 -CL0 plan-12 O1D 0.020 -CL0 plan-12 O2D 0.020 -CL0 plan-13 C2 0.020 -CL0 plan-13 C1 0.020 -CL0 plan-13 C3 0.020 -CL0 plan-13 H2 0.020 -CL0 plan-13 C4 0.020 -CL0 plan-13 C5 0.020 +CL0 plan-17 MG 0.060 +CL0 plan-17 NA 0.060 +CL0 plan-17 C1A 0.060 +CL0 plan-17 C4A 0.060 +CL0 plan-18 MG 0.060 +CL0 plan-18 NB 0.060 +CL0 plan-18 C1B 0.060 +CL0 plan-18 C4B 0.060 +CL0 plan-19 MG 0.060 +CL0 plan-19 NC 0.060 +CL0 plan-19 C1C 0.060 +CL0 plan-19 C4C 0.060 +CL0 plan-20 MG 0.060 +CL0 plan-20 ND 0.060 +CL0 plan-20 C1D 0.060 +CL0 plan-20 C4D 0.060 +CL0 plan-1 C1B 0.020 +CL0 plan-1 C2B 0.020 +CL0 plan-1 C3B 0.020 +CL0 plan-1 C4B 0.020 +CL0 plan-1 CAB 0.020 +CL0 plan-1 CHB 0.020 +CL0 plan-1 CHC 0.020 +CL0 plan-1 CMB 0.020 +CL0 plan-1 NB 0.020 +CL0 plan-2 C1C 0.020 +CL0 plan-2 C2C 0.020 +CL0 plan-2 C3C 0.020 +CL0 plan-2 C4C 0.020 +CL0 plan-2 CAC 0.020 +CL0 plan-2 CHC 0.020 +CL0 plan-2 CHD 0.020 +CL0 plan-2 CMC 0.020 +CL0 plan-2 NC 0.020 +CL0 plan-3 C1D 0.020 +CL0 plan-3 C2D 0.020 +CL0 plan-3 C3D 0.020 +CL0 plan-3 C4D 0.020 +CL0 plan-3 CAD 0.020 +CL0 plan-3 CHA 0.020 +CL0 plan-3 CHD 0.020 +CL0 plan-3 CMD 0.020 +CL0 plan-3 ND 0.020 +CL0 plan-4 C1A 0.020 +CL0 plan-4 C4D 0.020 +CL0 plan-4 CBD 0.020 +CL0 plan-4 CHA 0.020 +CL0 plan-5 C1B 0.020 +CL0 plan-5 C4A 0.020 +CL0 plan-5 CHB 0.020 +CL0 plan-5 H1 0.020 +CL0 plan-6 C1C 0.020 +CL0 plan-6 C4B 0.020 +CL0 plan-6 CHC 0.020 +CL0 plan-6 H2 0.020 +CL0 plan-7 C1D 0.020 +CL0 plan-7 C4C 0.020 +CL0 plan-7 CHD 0.020 +CL0 plan-7 H3 0.020 +CL0 plan-8 C1A 0.020 +CL0 plan-8 C2A 0.020 +CL0 plan-8 CHA 0.020 +CL0 plan-8 NA 0.020 +CL0 plan-9 C3A 0.020 +CL0 plan-9 C4A 0.020 +CL0 plan-9 CHB 0.020 +CL0 plan-9 NA 0.020 +CL0 plan-10 CBA 0.020 +CL0 plan-10 CGA 0.020 +CL0 plan-10 O1A 0.020 +CL0 plan-10 O2A 0.020 +CL0 plan-11 C3B 0.020 +CL0 plan-11 CAB 0.020 +CL0 plan-11 CBB 0.020 +CL0 plan-11 H14 0.020 +CL0 plan-12 CAB 0.020 +CL0 plan-12 CBB 0.020 +CL0 plan-12 H15 0.020 +CL0 plan-12 H16 0.020 +CL0 plan-13 C3D 0.020 +CL0 plan-13 CAD 0.020 +CL0 plan-13 CBD 0.020 +CL0 plan-13 OBD 0.020 +CL0 plan-14 CBD 0.020 +CL0 plan-14 CGD 0.020 +CL0 plan-14 O1D 0.020 +CL0 plan-14 O2D 0.020 +CL0 plan-15 C1 0.020 +CL0 plan-15 C2 0.020 +CL0 plan-15 C3 0.020 +CL0 plan-15 H34 0.020 +CL0 plan-16 C2 0.020 +CL0 plan-16 C3 0.020 +CL0 plan-16 C4 0.020 +CL0 plan-16 C5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CL0 ring-1 CHA NO +CL0 ring-1 C3D NO +CL0 ring-1 C4D NO +CL0 ring-1 CAD NO +CL0 ring-1 CBD NO +CL0 ring-2 NB YES +CL0 ring-2 C1B YES +CL0 ring-2 C2B YES +CL0 ring-2 C3B YES +CL0 ring-2 C4B YES +CL0 ring-3 NC YES +CL0 ring-3 C1C YES +CL0 ring-3 C2C YES +CL0 ring-3 C3C YES +CL0 ring-3 C4C YES +CL0 ring-4 ND YES +CL0 ring-4 C1D YES +CL0 ring-4 C2D YES +CL0 ring-4 C3D YES +CL0 ring-4 C4D YES +CL0 ring-5 NA NO +CL0 ring-5 C1A NO +CL0 ring-5 C2A NO +CL0 ring-5 C3A NO +CL0 ring-5 C4A NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CL0 acedrg 311 'dictionary generator' +CL0 'acedrg_database' 12 'data source' +CL0 rdkit 2019.09.1 'Chemoinformatics tool' +CL0 servalcat 0.4.93 'optimization tool' +CL0 metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CL7.cif b/c/CL7.cif index d2b4f3eb9..c39fc4329 100644 --- a/c/CL7.cif +++ b/c/CL7.cif @@ -7,153 +7,154 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CL7 CL7 'CHLOROPHYLL D ' NON-POLYMER 135 65 . +CL7 CL7 "CHLOROPHYLL D" NON-POLYMER 134 64 . data_comp_CL7 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CL7 OBD O O 0.000 -5.427 5.290 1.978 -CL7 CAD C CR5 0.000 -5.346 4.160 1.538 -CL7 CBD C CH1 0.000 -4.292 3.657 0.550 -CL7 HBD H H 0.000 -3.294 3.700 1.008 -CL7 CGD C C 0.000 -4.322 4.487 -0.707 -CL7 O1D O O -0.500 -4.622 3.957 -1.800 -CL7 O2D O O2 -0.500 -4.047 5.706 -0.658 -CL7 CED C CH3 0.000 -4.075 6.533 -1.903 -CL7 HED3 H H 0.000 -5.052 6.531 -2.327 -CL7 HED2 H H 0.000 -3.802 7.539 -1.686 -CL7 HED1 H H 0.000 -3.392 6.143 -2.621 -CL7 C3D C CR55 0.000 -6.208 3.086 1.851 -CL7 C4D C CR55 0.000 -5.907 2.113 0.927 -CL7 CHA C CR5 0.000 -4.655 2.237 0.238 -CL7 C2D C CR5 0.000 -7.150 2.457 2.724 -CL7 CMD C CH3 0.000 -7.881 3.124 3.861 -CL7 HMD3 H H 0.000 -8.024 4.149 3.636 -CL7 HMD2 H H 0.000 -8.822 2.658 3.997 -CL7 HMD1 H H 0.000 -7.311 3.034 4.749 -CL7 C1D C CR5 0.000 -7.277 1.133 2.348 -CL7 ND N NT 0.000 -6.780 1.091 1.083 -CL7 CHD C C1 0.000 -7.399 -0.065 3.117 -CL7 HHD H H 0.000 -7.750 0.052 4.128 -CL7 C4C C CR5 0.000 -7.116 -1.369 2.710 -CL7 NC N NT 0.000 -6.853 -1.725 1.392 -CL7 MG MG MG 0.000 -6.420 -0.465 0.050 -CL7 NA N NT 0.000 -4.821 0.091 -0.812 -CL7 C1A C C 0.000 -4.089 1.211 -0.456 -CL7 C3C C CR5 0.000 -7.242 -2.619 3.336 -CL7 CAC C CH2 0.000 -7.131 -2.887 4.814 -CL7 HAC1 H H 0.000 -7.688 -3.793 5.061 -CL7 HAC2 H H 0.000 -7.547 -2.043 5.368 -CL7 CBC C CH3 0.000 -5.660 -3.071 5.191 -CL7 HBC3 H H 0.000 -5.118 -2.192 4.952 -CL7 HBC2 H H 0.000 -5.579 -3.261 6.231 -CL7 HBC1 H H 0.000 -5.254 -3.890 4.653 -CL7 C2C C CR5 0.000 -7.485 -3.561 2.352 -CL7 CMC C CH3 0.000 -7.652 -5.044 2.565 -CL7 HMC3 H H 0.000 -8.064 -5.219 3.525 -CL7 HMC2 H H 0.000 -8.301 -5.436 1.826 -CL7 HMC1 H H 0.000 -6.708 -5.520 2.494 -CL7 C1C C CR5 0.000 -7.548 -2.892 1.124 -CL7 CHC C C1 0.000 -8.230 -3.090 -0.077 -CL7 HHC H H 0.000 -8.839 -3.977 -0.125 -CL7 C4B C CR5 0.000 -8.232 -2.289 -1.236 -CL7 NB N NT 0.000 -7.345 -1.259 -1.406 -CL7 C3B C CR5 0.000 -8.803 -2.385 -2.510 -CL7 CAB C C1 0.000 -10.014 -3.016 -2.847 -CL7 HAB H H 0.000 -10.603 -3.493 -2.082 -CL7 OBB O O 0.000 -10.396 -3.023 -4.002 -CL7 C2B C CR5 0.000 -7.875 -1.686 -3.434 -CL7 CMB C CH3 0.000 -8.049 -1.536 -4.924 -CL7 HMB3 H H 0.000 -9.082 -1.517 -5.159 -CL7 HMB2 H H 0.000 -7.597 -0.633 -5.243 -CL7 HMB1 H H 0.000 -7.590 -2.353 -5.417 -CL7 C1B C CR5 0.000 -6.848 -1.210 -2.702 -CL7 CHB C C1 0.000 -5.467 -0.777 -2.968 -CL7 HHB H H 0.000 -5.165 -0.807 -4.001 -CL7 C4A C C 0.000 -4.523 -0.347 -2.102 -CL7 C3A C CH1 0.000 -3.092 0.054 -2.326 -CL7 H3A H H 0.000 -2.429 -0.816 -2.221 -CL7 CMA C CH3 0.000 -2.924 0.689 -3.708 -CL7 HMA3 H H 0.000 -3.125 -0.033 -4.457 -CL7 HMA2 H H 0.000 -3.599 1.499 -3.810 -CL7 HMA1 H H 0.000 -1.931 1.042 -3.817 -CL7 C2A C CH1 0.000 -2.799 1.097 -1.210 -CL7 H2A H H 0.000 -2.526 2.065 -1.652 -CL7 CAA C CH2 0.000 -1.685 0.596 -0.289 -CL7 HAA1 H H 0.000 -1.912 -0.422 0.036 -CL7 HAA2 H H 0.000 -1.614 1.248 0.584 -CL7 CBA C CH2 0.000 -0.355 0.607 -1.046 -CL7 HBA1 H H 0.000 -0.130 1.625 -1.371 -CL7 HBA2 H H 0.000 -0.428 -0.045 -1.919 -CL7 CGA C C 0.000 0.743 0.113 -0.139 -CL7 O1A O O -0.500 0.479 -0.225 1.036 -CL7 O2A O O2 -0.500 1.917 0.037 -0.563 -CL7 C1 C CH2 0.000 3.008 -0.458 0.332 -CL7 H11C H H 0.000 2.744 -1.468 0.654 -CL7 H12C H H 0.000 3.051 0.201 1.202 -CL7 C2 C C1 0.000 4.352 -0.481 -0.350 -CL7 H2 H H 0.000 4.667 0.357 -0.948 -CL7 C3 C C 0.000 5.137 -1.521 -0.215 -CL7 C4 C CH3 0.000 4.755 -2.638 0.722 -CL7 H43C H H 0.000 5.627 -3.149 1.039 -CL7 H42C H H 0.000 4.256 -2.237 1.567 -CL7 H41C H H 0.000 4.112 -3.316 0.222 -CL7 C5 C CH2 0.000 6.422 -1.601 -0.997 -CL7 H51C H H 0.000 6.335 -0.995 -1.901 -CL7 H52C H H 0.000 6.615 -2.640 -1.273 -CL7 C6 C CH2 0.000 7.575 -1.077 -0.139 -CL7 H61C H H 0.000 7.659 -1.683 0.765 -CL7 H62C H H 0.000 7.379 -0.039 0.137 -CL7 C7 C CH2 0.000 8.881 -1.158 -0.933 -CL7 H71C H H 0.000 8.795 -0.552 -1.837 -CL7 H72C H H 0.000 9.074 -2.197 -1.210 -CL7 C8 C CH1 0.000 10.033 -0.635 -0.074 -CL7 H8 H H 0.000 10.063 -1.188 0.875 -CL7 C9 C CH3 0.000 9.824 0.854 0.209 -CL7 H93C H H 0.000 8.910 0.991 0.726 -CL7 H92C H H 0.000 10.622 1.217 0.803 -CL7 H91C H H 0.000 9.795 1.388 -0.706 -CL7 C10 C CH2 0.000 11.355 -0.831 -0.820 -CL7 H101 H H 0.000 11.359 -0.213 -1.720 -CL7 H102 H H 0.000 11.462 -1.881 -1.101 -CL7 C11 C CH2 0.000 12.518 -0.423 0.087 -CL7 H111 H H 0.000 12.511 -1.042 0.987 -CL7 H112 H H 0.000 12.409 0.627 0.368 -CL7 C12 C CH2 0.000 13.839 -0.619 -0.659 -CL7 H121 H H 0.000 13.844 0.000 -1.559 -CL7 H122 H H 0.000 13.945 -1.669 -0.940 -CL7 C13 C CH1 0.000 15.002 -0.212 0.248 -CL7 H13 H H 0.000 14.944 -0.772 1.192 -CL7 C14 C CH3 0.000 14.920 1.288 0.539 -CL7 H143 H H 0.000 14.003 1.506 1.023 -CL7 H142 H H 0.000 15.725 1.572 1.167 -CL7 H141 H H 0.000 14.975 1.829 -0.370 -CL7 C15 C CH2 0.000 16.327 -0.524 -0.451 -CL7 H151 H H 0.000 16.423 0.098 -1.343 -CL7 H152 H H 0.000 16.347 -1.577 -0.740 -CL7 C16 C CH2 0.000 17.487 -0.233 0.503 -CL7 H161 H H 0.000 17.389 -0.855 1.395 -CL7 H162 H H 0.000 17.465 0.820 0.791 -CL7 C17 C CH2 0.000 18.812 -0.545 -0.195 -CL7 H171 H H 0.000 18.908 0.077 -1.087 -CL7 H172 H H 0.000 18.831 -1.598 -0.483 -CL7 C18 C CH1 0.000 19.973 -0.254 0.759 -CL7 H18 H H 0.000 19.828 -0.813 1.694 -CL7 C20 C CH3 0.000 20.019 1.244 1.063 -CL7 H203 H H 0.000 20.822 1.447 1.723 -CL7 H202 H H 0.000 20.158 1.784 0.162 -CL7 H201 H H 0.000 19.108 1.542 1.515 -CL7 C19 C CH3 0.000 21.289 -0.683 0.107 -CL7 H193 H H 0.000 22.093 -0.482 0.766 -CL7 H192 H H 0.000 21.258 -1.721 -0.104 -CL7 H191 H H 0.000 21.430 -0.145 -0.795 +CL7 MG MG MG MG 4.00 -23.965 -8.421 1.222 +CL7 O1A O1A O O 0 -28.670 -10.067 7.827 +CL7 CGA CGA C C 0 -29.080 -10.227 6.699 +CL7 O2A O2A O O 0 -29.375 -11.436 6.158 +CL7 C1 C1 C CH2 0 -29.163 -12.734 6.779 +CL7 C2 C2 C C1 0 -27.973 -13.391 6.141 +CL7 C3 C3 C C 0 -27.897 -14.232 5.095 +CL7 C5 C5 C CH2 0 -26.519 -14.608 4.569 +CL7 C6 C6 C CH2 0 -25.944 -15.944 5.055 +CL7 C7 C7 C CH2 0 -25.538 -16.026 6.545 +CL7 C8 C8 C CH1 0 -25.177 -17.445 7.105 +CL7 C10 C10 C CH2 0 -26.202 -18.625 6.947 +CL7 C11 C11 C CH2 0 -27.622 -18.398 7.513 +CL7 C12 C12 C CH2 0 -27.801 -18.456 9.049 +CL7 C13 C13 C CH1 0 -29.096 -17.802 9.648 +CL7 C15 C15 C CH2 0 -29.397 -16.294 9.353 +CL7 C16 C16 C CH2 0 -28.340 -15.272 9.826 +CL7 C17 C17 C CH2 0 -28.509 -14.701 11.244 +CL7 C18 C18 C CH1 0 -27.394 -13.743 11.732 +CL7 C19 C19 C CH3 0 -27.944 -12.529 12.506 +CL7 C20 C20 C CH3 0 -26.295 -14.465 12.541 +CL7 C14 C14 C CH3 0 -30.350 -18.680 9.393 +CL7 C9 C9 C CH3 0 -23.753 -17.883 6.675 +CL7 C4 C4 C CH3 0 -29.048 -14.866 4.340 +CL7 CBA CBA C CH2 0 -29.285 -9.120 5.698 +CL7 CAA CAA C CH2 0 -28.020 -8.600 5.001 +CL7 C2A C2A C CH1 0 -27.184 -9.639 4.215 +CL7 C1A C1A C CR5 0 -25.808 -9.145 3.789 +CL7 CHA CHA C CR5 0 -24.715 -8.888 4.614 +CL7 CBD CBD C CH1 0 -24.562 -9.074 6.120 +CL7 CGD CGD C C 0 -24.605 -10.523 6.577 +CL7 O2D O2D O O 0 -24.961 -10.605 7.872 +CL7 CED CED C CH3 0 -24.933 -11.902 8.525 +CL7 O1D O1D O O 0 -24.320 -11.458 5.875 +CL7 C3A C3A C CH1 0 -27.798 -10.064 2.841 +CL7 CMA CMA C CH3 0 -27.911 -11.582 2.663 +CL7 C4A C4A C CR5 0 -26.841 -9.413 1.850 +CL7 NA NA N NRD5 -1 -25.692 -8.987 2.416 +CL7 CHB CHB C C1 0 -27.166 -9.307 0.488 +CL7 C1B C1B C CR5 0 -26.407 -8.804 -0.634 +CL7 NB NB N NRD5 -1 -25.151 -8.311 -0.502 +CL7 ND ND N NRD5 -1 -22.947 -7.952 2.954 +CL7 C4D C4D C CR55 0 -23.458 -8.333 4.168 +CL7 C2B C2B C CR5 0 -26.790 -8.754 -1.972 +CL7 CMB CMB C CH3 0 -28.101 -9.213 -2.554 +CL7 C3B C3B C CR5 0 -25.707 -8.186 -2.706 +CL7 CAB CAB C C1 0 -25.716 -7.966 -4.144 +CL7 OBB OBB O O 0 -24.830 -7.461 -4.801 +CL7 C4B C4B C CR5 0 -24.715 -7.923 -1.763 +CL7 CHC CHC C C1 0 -23.434 -7.354 -1.977 +CL7 C1C C1C C CR5 0 -22.378 -7.043 -1.097 +CL7 NC NC N NRD5 -1 -22.406 -7.327 0.235 +CL7 C2C C2C C CR5 0 -21.189 -6.415 -1.401 +CL7 CMC CMC C CH3 0 -20.741 -5.929 -2.757 +CL7 C3C C3C C CR5 0 -20.466 -6.318 -0.242 +CL7 CAC CAC C CH2 0 -19.093 -5.713 -0.083 +CL7 CBC CBC C CH3 0 -17.977 -6.739 -0.229 +CL7 C4C C4C C CR5 0 -21.220 -6.892 0.763 +CL7 CHD CHD C C1 0 -20.876 -7.008 2.128 +CL7 C1D C1D C CR5 0 -21.667 -7.479 3.174 +CL7 C2D C2D C CR5 0 -21.378 -7.561 4.557 +CL7 CMD CMD C CH3 0 -20.131 -7.172 5.283 +CL7 C3D C3D C CR55 0 -22.532 -8.106 5.171 +CL7 CAD CAD C CR5 0 -23.119 -8.521 6.447 +CL7 OBD OBD O O 0 -22.660 -8.486 7.580 +CL7 H11C H11C H H 0 -29.966 -13.286 6.666 +CL7 H12C H12C H H 0 -29.001 -12.621 7.740 +CL7 H2 H2 H H 0 -27.162 -13.170 6.567 +CL7 H51C H51C H H 0 -25.884 -13.903 4.805 +CL7 H52C H52C H H 0 -26.555 -14.638 3.592 +CL7 H61C H61C H H 0 -25.153 -16.143 4.507 +CL7 H62C H62C H H 0 -26.610 -16.637 4.864 +CL7 H71C H71C H H 0 -26.278 -15.670 7.083 +CL7 H72C H72C H H 0 -24.770 -15.429 6.685 +CL7 H8 H8 H H 0 -25.140 -17.294 8.087 +CL7 H101 H101 H H 0 -25.828 -19.422 7.383 +CL7 H102 H102 H H 0 -26.288 -18.834 5.991 +CL7 H111 H111 H H 0 -28.210 -19.079 7.120 +CL7 H112 H112 H H 0 -27.950 -17.534 7.185 +CL7 H121 H121 H H 0 -27.026 -18.021 9.466 +CL7 H122 H122 H H 0 -27.776 -19.400 9.320 +CL7 H13 H13 H H 0 -28.930 -17.824 10.628 +CL7 H151 H151 H H 0 -30.256 -16.060 9.770 +CL7 H152 H152 H H 0 -29.511 -16.185 8.384 +CL7 H161 H161 H H 0 -28.349 -14.519 9.195 +CL7 H162 H162 H H 0 -27.448 -15.677 9.760 +CL7 H171 H171 H H 0 -28.577 -15.455 11.872 +CL7 H172 H172 H H 0 -29.369 -14.227 11.272 +CL7 H18 H18 H H 0 -26.948 -13.374 10.925 +CL7 H191 H191 H H 0 -27.212 -11.940 12.760 +CL7 H192 H192 H H 0 -28.406 -12.832 13.307 +CL7 H193 H193 H H 0 -28.566 -12.039 11.942 +CL7 H201 H201 H H 0 -25.907 -15.176 12.001 +CL7 H202 H202 H H 0 -26.680 -14.849 13.348 +CL7 H203 H203 H H 0 -25.597 -13.834 12.785 +CL7 H141 H141 H H 0 -31.118 -18.301 9.854 +CL7 H142 H142 H H 0 -30.194 -19.581 9.725 +CL7 H143 H143 H H 0 -30.536 -18.717 8.440 +CL7 H91C H91C H H 0 -23.524 -18.728 7.100 +CL7 H92C H92C H H 0 -23.106 -17.208 6.942 +CL7 H93C H93C H H 0 -23.721 -17.993 5.709 +CL7 H41C H41C H H 0 -29.894 -14.604 4.726 +CL7 H42C H42C H H 0 -28.972 -15.832 4.379 +CL7 H43C H43C H H 0 -29.025 -14.582 3.412 +CL7 HBA1 HBA1 H H 0 -29.712 -8.366 6.158 +CL7 HBA2 HBA2 H H 0 -29.915 -9.429 5.011 +CL7 HAA1 HAA1 H H 0 -27.442 -8.194 5.684 +CL7 HAA2 HAA2 H H 0 -28.283 -7.879 4.381 +CL7 H2A H2A H H 0 -27.041 -10.425 4.804 +CL7 HBD HBD H H 0 -25.273 -8.563 6.592 +CL7 HED1 HED1 H H 0 -25.517 -12.515 8.055 +CL7 HED2 HED2 H H 0 -25.236 -11.807 9.443 +CL7 HED3 HED3 H H 0 -24.025 -12.247 8.518 +CL7 H3A H3A H H 0 -28.717 -9.708 2.704 +CL7 HMA1 HMA1 H H 0 -28.287 -11.783 1.786 +CL7 HMA2 HMA2 H H 0 -28.495 -11.953 3.350 +CL7 HMA3 HMA3 H H 0 -27.029 -11.992 2.732 +CL7 HHB HHB H H 0 -28.027 -9.613 0.254 +CL7 HMB1 HMB1 H H 0 -28.365 -8.625 -3.280 +CL7 HMB2 HMB2 H H 0 -28.793 -9.195 -1.875 +CL7 HMB3 HMB3 H H 0 -28.007 -10.118 -2.893 +CL7 HAB HAB H H 0 -26.478 -8.248 -4.619 +CL7 HHC HHC H H 0 -23.258 -7.170 -2.887 +CL7 HMC1 HMC1 H H 0 -20.271 -5.085 -2.670 +CL7 HMC2 HMC2 H H 0 -21.507 -5.794 -3.336 +CL7 HMC3 HMC3 H H 0 -20.148 -6.586 -3.157 +CL7 HAC1 HAC1 H H 0 -19.024 -5.295 0.806 +CL7 HAC2 HAC2 H H 0 -18.961 -5.000 -0.748 +CL7 HBC1 HBC1 H H 0 -17.114 -6.299 -0.124 +CL7 HBC2 HBC2 H H 0 -18.026 -7.151 -1.112 +CL7 HBC3 HBC3 H H 0 -18.075 -7.427 0.455 +CL7 HHD HHD H H 0 -19.999 -6.751 2.375 +CL7 HMD1 HMD1 H H 0 -20.351 -6.931 6.199 +CL7 HMD2 HMD2 H H 0 -19.719 -6.412 4.839 +CL7 HMD3 HMD3 H H 0 -19.511 -7.920 5.286 loop_ _chem_comp_tree.comp_id @@ -161,303 +162,443 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -CL7 OBD n/a CAD START -CL7 CAD OBD C3D . -CL7 CBD CAD CGD . -CL7 HBD CBD . . -CL7 CGD CBD O2D . -CL7 O1D CGD . . -CL7 O2D CGD CED . -CL7 CED O2D HED1 . -CL7 HED3 CED . . -CL7 HED2 CED . . -CL7 HED1 CED . . -CL7 C3D CAD C2D . -CL7 C4D C3D CHA . -CL7 CHA C4D . . -CL7 C2D C3D C1D . -CL7 CMD C2D HMD1 . -CL7 HMD3 CMD . . -CL7 HMD2 CMD . . -CL7 HMD1 CMD . . -CL7 C1D C2D CHD . -CL7 ND C1D . . -CL7 CHD C1D C4C . -CL7 HHD CHD . . -CL7 C4C CHD C3C . -CL7 NC C4C MG . -CL7 MG NC NA . -CL7 NA MG C1A . -CL7 C1A NA . . -CL7 C3C C4C C2C . -CL7 CAC C3C CBC . -CL7 HAC1 CAC . . -CL7 HAC2 CAC . . -CL7 CBC CAC HBC1 . -CL7 HBC3 CBC . . -CL7 HBC2 CBC . . -CL7 HBC1 CBC . . -CL7 C2C C3C C1C . -CL7 CMC C2C HMC1 . -CL7 HMC3 CMC . . -CL7 HMC2 CMC . . -CL7 HMC1 CMC . . -CL7 C1C C2C CHC . -CL7 CHC C1C C4B . -CL7 HHC CHC . . -CL7 C4B CHC C3B . -CL7 NB C4B . . -CL7 C3B C4B C2B . -CL7 CAB C3B OBB . -CL7 HAB CAB . . -CL7 OBB CAB . . -CL7 C2B C3B C1B . -CL7 CMB C2B HMB1 . -CL7 HMB3 CMB . . -CL7 HMB2 CMB . . -CL7 HMB1 CMB . . -CL7 C1B C2B CHB . -CL7 CHB C1B C4A . -CL7 HHB CHB . . -CL7 C4A CHB C3A . -CL7 C3A C4A C2A . -CL7 H3A C3A . . -CL7 CMA C3A HMA1 . -CL7 HMA3 CMA . . -CL7 HMA2 CMA . . -CL7 HMA1 CMA . . -CL7 C2A C3A CAA . -CL7 H2A C2A . . -CL7 CAA C2A CBA . -CL7 HAA1 CAA . . -CL7 HAA2 CAA . . -CL7 CBA CAA CGA . -CL7 HBA1 CBA . . -CL7 HBA2 CBA . . -CL7 CGA CBA O2A . -CL7 O1A CGA . . -CL7 O2A CGA C1 . -CL7 C1 O2A C2 . -CL7 H11C C1 . . -CL7 H12C C1 . . -CL7 C2 C1 C3 . -CL7 H2 C2 . . -CL7 C3 C2 C5 . -CL7 C4 C3 H41C . -CL7 H43C C4 . . -CL7 H42C C4 . . -CL7 H41C C4 . . -CL7 C5 C3 C6 . -CL7 H51C C5 . . -CL7 H52C C5 . . -CL7 C6 C5 C7 . -CL7 H61C C6 . . -CL7 H62C C6 . . -CL7 C7 C6 C8 . -CL7 H71C C7 . . -CL7 H72C C7 . . -CL7 C8 C7 C10 . -CL7 H8 C8 . . -CL7 C9 C8 H91C . -CL7 H93C C9 . . -CL7 H92C C9 . . -CL7 H91C C9 . . -CL7 C10 C8 C11 . -CL7 H101 C10 . . -CL7 H102 C10 . . -CL7 C11 C10 C12 . -CL7 H111 C11 . . -CL7 H112 C11 . . -CL7 C12 C11 C13 . -CL7 H121 C12 . . -CL7 H122 C12 . . -CL7 C13 C12 C15 . -CL7 H13 C13 . . -CL7 C14 C13 H141 . -CL7 H143 C14 . . -CL7 H142 C14 . . -CL7 H141 C14 . . -CL7 C15 C13 C16 . -CL7 H151 C15 . . -CL7 H152 C15 . . -CL7 C16 C15 C17 . -CL7 H161 C16 . . -CL7 H162 C16 . . -CL7 C17 C16 C18 . -CL7 H171 C17 . . -CL7 H172 C17 . . -CL7 C18 C17 C19 . -CL7 H18 C18 . . -CL7 C20 C18 H201 . -CL7 H203 C20 . . -CL7 H202 C20 . . -CL7 H201 C20 . . -CL7 C19 C18 H191 . -CL7 H193 C19 . . -CL7 H192 C19 . . -CL7 H191 C19 . END -CL7 C2A C1A . ADD -CL7 C1A CHA . ADD -CL7 CHA CBD . ADD -CL7 C4A NA . ADD -CL7 C1B NB . ADD -CL7 NB MG . ADD -CL7 MG ND . ADD -CL7 ND C4D . ADD -CL7 C1C NC . ADD +CL7 OBD n/a CAD START +CL7 CAD OBD C3D . +CL7 CBD CAD CGD . +CL7 HBD CBD . . +CL7 CGD CBD O2D . +CL7 O1D CGD . . +CL7 O2D CGD CED . +CL7 CED O2D HED1 . +CL7 HED3 CED . . +CL7 HED2 CED . . +CL7 HED1 CED . . +CL7 C3D CAD C2D . +CL7 C4D C3D CHA . +CL7 CHA C4D . . +CL7 C2D C3D C1D . +CL7 CMD C2D HMD1 . +CL7 HMD3 CMD . . +CL7 HMD2 CMD . . +CL7 HMD1 CMD . . +CL7 C1D C2D CHD . +CL7 ND C1D . . +CL7 CHD C1D C4C . +CL7 HHD CHD . . +CL7 C4C CHD C3C . +CL7 NC C4C MG . +CL7 MG NC NA . +CL7 NA MG C1A . +CL7 C1A NA . . +CL7 C3C C4C C2C . +CL7 CAC C3C CBC . +CL7 HAC1 CAC . . +CL7 HAC2 CAC . . +CL7 CBC CAC HBC1 . +CL7 HBC3 CBC . . +CL7 HBC2 CBC . . +CL7 HBC1 CBC . . +CL7 C2C C3C C1C . +CL7 CMC C2C HMC1 . +CL7 HMC3 CMC . . +CL7 HMC2 CMC . . +CL7 HMC1 CMC . . +CL7 C1C C2C CHC . +CL7 CHC C1C C4B . +CL7 HHC CHC . . +CL7 C4B CHC C3B . +CL7 NB C4B . . +CL7 C3B C4B C2B . +CL7 CAB C3B OBB . +CL7 HAB CAB . . +CL7 OBB CAB . . +CL7 C2B C3B C1B . +CL7 CMB C2B HMB1 . +CL7 HMB3 CMB . . +CL7 HMB2 CMB . . +CL7 HMB1 CMB . . +CL7 C1B C2B CHB . +CL7 CHB C1B C4A . +CL7 HHB CHB . . +CL7 C4A CHB C3A . +CL7 C3A C4A C2A . +CL7 H3A C3A . . +CL7 CMA C3A HMA1 . +CL7 HMA3 CMA . . +CL7 HMA2 CMA . . +CL7 HMA1 CMA . . +CL7 C2A C3A CAA . +CL7 H2A C2A . . +CL7 CAA C2A CBA . +CL7 HAA1 CAA . . +CL7 HAA2 CAA . . +CL7 CBA CAA CGA . +CL7 HBA1 CBA . . +CL7 HBA2 CBA . . +CL7 CGA CBA O2A . +CL7 O1A CGA . . +CL7 O2A CGA C1 . +CL7 C1 O2A C2 . +CL7 H11C C1 . . +CL7 H12C C1 . . +CL7 C2 C1 C3 . +CL7 H2 C2 . . +CL7 C3 C2 C5 . +CL7 C4 C3 H41C . +CL7 H43C C4 . . +CL7 H42C C4 . . +CL7 H41C C4 . . +CL7 C5 C3 C6 . +CL7 H51C C5 . . +CL7 H52C C5 . . +CL7 C6 C5 C7 . +CL7 H61C C6 . . +CL7 H62C C6 . . +CL7 C7 C6 C8 . +CL7 H71C C7 . . +CL7 H72C C7 . . +CL7 C8 C7 C10 . +CL7 H8 C8 . . +CL7 C9 C8 H91C . +CL7 H93C C9 . . +CL7 H92C C9 . . +CL7 H91C C9 . . +CL7 C10 C8 C11 . +CL7 H101 C10 . . +CL7 H102 C10 . . +CL7 C11 C10 C12 . +CL7 H111 C11 . . +CL7 H112 C11 . . +CL7 C12 C11 C13 . +CL7 H121 C12 . . +CL7 H122 C12 . . +CL7 C13 C12 C15 . +CL7 H13 C13 . . +CL7 C14 C13 H141 . +CL7 H143 C14 . . +CL7 H142 C14 . . +CL7 H141 C14 . . +CL7 C15 C13 C16 . +CL7 H151 C15 . . +CL7 H152 C15 . . +CL7 C16 C15 C17 . +CL7 H161 C16 . . +CL7 H162 C16 . . +CL7 C17 C16 C18 . +CL7 H171 C17 . . +CL7 H172 C17 . . +CL7 C18 C17 C19 . +CL7 H18 C18 . . +CL7 C20 C18 H201 . +CL7 H203 C20 . . +CL7 H202 C20 . . +CL7 H201 C20 . . +CL7 C19 C18 H191 . +CL7 H193 C19 . . +CL7 H192 C19 . . +CL7 H191 C19 . END +CL7 C2A C1A . ADD +CL7 C1A CHA . ADD +CL7 CHA CBD . ADD +CL7 C4A NA . ADD +CL7 C1B NB . ADD +CL7 NB MG . ADD +CL7 MG ND . ADD +CL7 ND C4D . ADD +CL7 C1C NC . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CL7 O1A O(CCO) +CL7 CGA C(CCHH)(OC)(O) +CL7 O2A O(CCHH)(CCO) +CL7 C1 C(CCH)(OC)(H)2 +CL7 C2 C(CHHO)(CCC)(H) +CL7 C3 C(CCHH)(CH3)(CCH) +CL7 C5 C(CCHH)(CCC)(H)2 +CL7 C6 C(CCHH)2(H)2 +CL7 C7 C(CCCH)(CCHH)(H)2 +CL7 C8 C(CCHH)2(CH3)(H) +CL7 C10 C(CCCH)(CCHH)(H)2 +CL7 C11 C(CCHH)2(H)2 +CL7 C12 C(CCCH)(CCHH)(H)2 +CL7 C13 C(CCHH)2(CH3)(H) +CL7 C15 C(CCCH)(CCHH)(H)2 +CL7 C16 C(CCHH)2(H)2 +CL7 C17 C(CCCH)(CCHH)(H)2 +CL7 C18 C(CCHH)(CH3)2(H) +CL7 C19 C(CCCH)(H)3 +CL7 C20 C(CCCH)(H)3 +CL7 C14 C(CCCH)(H)3 +CL7 C9 C(CCCH)(H)3 +CL7 C4 C(CCC)(H)3 +CL7 CBA C(CC[5]HH)(COO)(H)2 +CL7 CAA C(C[5]C[5]2H)(CCHH)(H)2 +CL7 C2A C[5](C[5]C[5]N[5])(C[5]C[5]CH)(CCHH)(H){1|C<4>,2|C<3>} +CL7 C1A C[5](C[5]C[5,5a]C[5])(C[5]C[5]CH)(N[5]C[5]){1|C<4>,1|N<2>,2|H<1>,4|C<3>} +CL7 CHA C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]CH){1|H<1>,1|O<1>,2|C<4>,3|C<3>} +CL7 CBD C[5](C[5]C[5,5a]C[5])(C[5]C[5,5a]O)(COO)(H){1|C<3>,1|C<4>,2|N<2>} +CL7 CGD C(C[5]C[5]2H)(OC)(O) +CL7 O2D O(CC[5]O)(CH3) +CL7 CED C(OC)(H)3 +CL7 O1D O(CC[5]O) +CL7 C3A C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H){1|C<3>} +CL7 CMA C(C[5]C[5]2H)(H)3 +CL7 C4A C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +CL7 NA N[5](C[5]C[5]2)(C[5]C[5]C){1|C<3>,2|H<1>,3|C<4>} +CL7 CHB C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +CL7 C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){2|C<3>} +CL7 NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +CL7 ND N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +CL7 C4D C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a])(C[5]C[5]2){1|H<1>,1|N<2>,1|O<1>,2|C<3>,2|C<4>} +CL7 C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +CL7 CMB C(C[5a]C[5a]2)(H)3 +CL7 C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CHO){1|C<3>} +CL7 CAB C(C[5a]C[5a]2)(H)(O) +CL7 OBB O(CC[5a]H) +CL7 C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CL7 CHC C(C[5a]C[5a]N[5a])2(H) +CL7 C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CL7 NC N[5a](C[5a]C[5a]C)2{2|C<4>} +CL7 C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +CL7 CMC C(C[5a]C[5a]2)(H)3 +CL7 C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +CL7 CAC C(C[5a]C[5a]2)(CH3)(H)2 +CL7 CBC C(CC[5a]HH)(H)3 +CL7 C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CL7 CHD C(C[5a]C[5a]N[5a])2(H) +CL7 C1D C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5a]H){2|C<3>} +CL7 C2D C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} +CL7 CMD C(C[5a]C[5,5a]C[5a])(H)3 +CL7 C3D C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){1|H<1>,3|C<3>} +CL7 CAD C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(O){1|C<4>,1|N<2>,2|C<3>} +CL7 OBD O(C[5]C[5,5a]C[5]) +CL7 H11C H(CCHO) +CL7 H12C H(CCHO) +CL7 H2 H(CCC) +CL7 H51C H(CCCH) +CL7 H52C H(CCCH) +CL7 H61C H(CCCH) +CL7 H62C H(CCCH) +CL7 H71C H(CCCH) +CL7 H72C H(CCCH) +CL7 H8 H(CC3) +CL7 H101 H(CCCH) +CL7 H102 H(CCCH) +CL7 H111 H(CCCH) +CL7 H112 H(CCCH) +CL7 H121 H(CCCH) +CL7 H122 H(CCCH) +CL7 H13 H(CC3) +CL7 H151 H(CCCH) +CL7 H152 H(CCCH) +CL7 H161 H(CCCH) +CL7 H162 H(CCCH) +CL7 H171 H(CCCH) +CL7 H172 H(CCCH) +CL7 H18 H(CC3) +CL7 H191 H(CCHH) +CL7 H192 H(CCHH) +CL7 H193 H(CCHH) +CL7 H201 H(CCHH) +CL7 H202 H(CCHH) +CL7 H203 H(CCHH) +CL7 H141 H(CCHH) +CL7 H142 H(CCHH) +CL7 H143 H(CCHH) +CL7 H91C H(CCHH) +CL7 H92C H(CCHH) +CL7 H93C H(CCHH) +CL7 H41C H(CCHH) +CL7 H42C H(CCHH) +CL7 H43C H(CCHH) +CL7 HBA1 H(CCCH) +CL7 HBA2 H(CCCH) +CL7 HAA1 H(CC[5]CH) +CL7 HAA2 H(CC[5]CH) +CL7 H2A H(C[5]C[5]2C) +CL7 HBD H(C[5]C[5]2C) +CL7 HED1 H(CHHO) +CL7 HED2 H(CHHO) +CL7 HED3 H(CHHO) +CL7 H3A H(C[5]C[5]2C) +CL7 HMA1 H(CC[5]HH) +CL7 HMA2 H(CC[5]HH) +CL7 HMA3 H(CC[5]HH) +CL7 HHB H(CC[5a]C[5]) +CL7 HMB1 H(CC[5a]HH) +CL7 HMB2 H(CC[5a]HH) +CL7 HMB3 H(CC[5a]HH) +CL7 HAB H(CC[5a]O) +CL7 HHC H(CC[5a]2) +CL7 HMC1 H(CC[5a]HH) +CL7 HMC2 H(CC[5a]HH) +CL7 HMC3 H(CC[5a]HH) +CL7 HAC1 H(CC[5a]CH) +CL7 HAC2 H(CC[5a]CH) +CL7 HBC1 H(CCHH) +CL7 HBC2 H(CCHH) +CL7 HBC3 H(CCHH) +CL7 HHD H(CC[5a]2) +CL7 HMD1 H(CC[5a]HH) +CL7 HMD2 H(CC[5a]HH) +CL7 HMD3 H(CC[5a]HH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CL7 O1A CGA deloc 1.220 0.020 1.220 0.020 -CL7 O2A CGA deloc 1.454 0.020 1.454 0.020 -CL7 CGA CBA single 1.510 0.020 1.510 0.020 -CL7 C1 O2A single 1.426 0.020 1.426 0.020 -CL7 C2 C1 single 1.510 0.020 1.510 0.020 -CL7 C3 C2 double 1.340 0.020 1.340 0.020 -CL7 C5 C3 single 1.510 0.020 1.510 0.020 -CL7 C4 C3 single 1.500 0.020 1.500 0.020 -CL7 C6 C5 single 1.524 0.020 1.524 0.020 -CL7 C7 C6 single 1.524 0.020 1.524 0.020 -CL7 C8 C7 single 1.524 0.020 1.524 0.020 -CL7 C10 C8 single 1.524 0.020 1.524 0.020 -CL7 C9 C8 single 1.524 0.020 1.524 0.020 -CL7 C11 C10 single 1.524 0.020 1.524 0.020 -CL7 C12 C11 single 1.524 0.020 1.524 0.020 -CL7 C13 C12 single 1.524 0.020 1.524 0.020 -CL7 C15 C13 single 1.524 0.020 1.524 0.020 -CL7 C14 C13 single 1.524 0.020 1.524 0.020 -CL7 C16 C15 single 1.524 0.020 1.524 0.020 -CL7 C17 C16 single 1.524 0.020 1.524 0.020 -CL7 C18 C17 single 1.524 0.020 1.524 0.020 -CL7 C19 C18 single 1.524 0.020 1.524 0.020 -CL7 C20 C18 single 1.524 0.020 1.524 0.020 -CL7 CBA CAA single 1.524 0.020 1.524 0.020 -CL7 CAA C2A single 1.524 0.020 1.524 0.020 -CL7 C2A C1A single 1.500 0.020 1.500 0.020 -CL7 C2A C3A single 1.524 0.020 1.524 0.020 -CL7 C1A CHA double 1.490 0.020 1.490 0.020 -CL7 C1A NA single 1.416 0.020 1.416 0.020 -CL7 CHA CBD single 1.480 0.020 1.480 0.020 -CL7 CHA C4D single 1.490 0.020 1.490 0.020 -CL7 CGD CBD single 1.500 0.020 1.500 0.020 -CL7 CBD CAD single 1.480 0.020 1.480 0.020 -CL7 O2D CGD deloc 1.454 0.020 1.454 0.020 -CL7 O1D CGD deloc 1.220 0.020 1.220 0.020 -CL7 CED O2D single 1.426 0.020 1.426 0.020 -CL7 CMA C3A single 1.524 0.020 1.524 0.020 -CL7 C3A C4A single 1.500 0.020 1.500 0.020 -CL7 C4A NA single 1.416 0.020 1.416 0.020 -CL7 C4A CHB double 1.340 0.020 1.340 0.020 -CL7 NA MG single 2.045 0.020 2.045 0.020 -CL7 CHB C1B single 1.483 0.020 1.483 0.020 -CL7 C1B NB single 1.455 0.020 1.455 0.020 -CL7 C1B C2B double 1.490 0.020 1.490 0.020 -CL7 NB MG single 2.045 0.020 2.045 0.020 -CL7 NB C4B single 1.455 0.020 1.455 0.020 -CL7 MG ND single 2.045 0.020 2.045 0.020 -CL7 MG NC single 2.045 0.020 2.045 0.020 -CL7 ND C4D single 1.405 0.020 1.405 0.020 -CL7 ND C1D single 1.455 0.020 1.455 0.020 -CL7 C4D C3D double 1.390 0.020 1.390 0.020 -CL7 CMB C2B single 1.506 0.020 1.506 0.020 -CL7 C2B C3B single 1.490 0.020 1.490 0.020 -CL7 CAB C3B single 1.483 0.020 1.483 0.020 -CL7 C3B C4B double 1.490 0.020 1.490 0.020 -CL7 OBB CAB double 1.220 0.020 1.220 0.020 -CL7 C4B CHC single 1.483 0.020 1.483 0.020 -CL7 CHC C1C double 1.483 0.020 1.483 0.020 -CL7 C1C NC single 1.455 0.020 1.455 0.020 -CL7 C1C C2C single 1.490 0.020 1.490 0.020 -CL7 NC C4C single 1.455 0.020 1.455 0.020 -CL7 CMC C2C single 1.506 0.020 1.506 0.020 -CL7 C2C C3C double 1.490 0.020 1.490 0.020 -CL7 CAC C3C single 1.510 0.020 1.510 0.020 -CL7 C3C C4C single 1.490 0.020 1.490 0.020 -CL7 CBC CAC single 1.513 0.020 1.513 0.020 -CL7 C4C CHD double 1.483 0.020 1.483 0.020 -CL7 CHD C1D single 1.483 0.020 1.483 0.020 -CL7 C1D C2D double 1.490 0.020 1.490 0.020 -CL7 CMD C2D single 1.506 0.020 1.506 0.020 -CL7 C2D C3D single 1.490 0.020 1.490 0.020 -CL7 C3D CAD single 1.490 0.020 1.490 0.020 -CL7 CAD OBD double 1.285 0.020 1.285 0.020 -CL7 HAB CAB single 1.082 0.013 0.975 0.010 -CL7 HBA1 CBA single 1.089 0.010 0.989 0.005 -CL7 HBA2 CBA single 1.089 0.010 0.989 0.005 -CL7 H11C C1 single 1.089 0.010 0.989 0.005 -CL7 H12C C1 single 1.089 0.010 0.989 0.005 -CL7 H2 C2 single 1.082 0.013 0.975 0.010 -CL7 H51C C5 single 1.089 0.010 0.989 0.005 -CL7 H52C C5 single 1.089 0.010 0.989 0.005 -CL7 H41C C4 single 1.089 0.010 0.989 0.005 -CL7 H42C C4 single 1.089 0.010 0.989 0.005 -CL7 H43C C4 single 1.089 0.010 0.989 0.005 -CL7 H61C C6 single 1.089 0.010 0.989 0.005 -CL7 H62C C6 single 1.089 0.010 0.989 0.005 -CL7 H71C C7 single 1.089 0.010 0.989 0.005 -CL7 H72C C7 single 1.089 0.010 0.989 0.005 -CL7 H8 C8 single 1.089 0.010 0.989 0.005 -CL7 H101 C10 single 1.089 0.010 0.989 0.005 -CL7 H102 C10 single 1.089 0.010 0.989 0.005 -CL7 H91C C9 single 1.089 0.010 0.989 0.005 -CL7 H92C C9 single 1.089 0.010 0.989 0.005 -CL7 H93C C9 single 1.089 0.010 0.989 0.005 -CL7 H111 C11 single 1.089 0.010 0.989 0.005 -CL7 H112 C11 single 1.089 0.010 0.989 0.005 -CL7 H121 C12 single 1.089 0.010 0.989 0.005 -CL7 H122 C12 single 1.089 0.010 0.989 0.005 -CL7 H13 C13 single 1.089 0.010 0.989 0.005 -CL7 H151 C15 single 1.089 0.010 0.989 0.005 -CL7 H152 C15 single 1.089 0.010 0.989 0.005 -CL7 H141 C14 single 1.089 0.010 0.989 0.005 -CL7 H142 C14 single 1.089 0.010 0.989 0.005 -CL7 H143 C14 single 1.089 0.010 0.989 0.005 -CL7 H161 C16 single 1.089 0.010 0.989 0.005 -CL7 H162 C16 single 1.089 0.010 0.989 0.005 -CL7 H171 C17 single 1.089 0.010 0.989 0.005 -CL7 H172 C17 single 1.089 0.010 0.989 0.005 -CL7 H18 C18 single 1.089 0.010 0.989 0.005 -CL7 H191 C19 single 1.089 0.010 0.989 0.005 -CL7 H192 C19 single 1.089 0.010 0.989 0.005 -CL7 H193 C19 single 1.089 0.010 0.989 0.005 -CL7 H201 C20 single 1.089 0.010 0.989 0.005 -CL7 H202 C20 single 1.089 0.010 0.989 0.005 -CL7 H203 C20 single 1.089 0.010 0.989 0.005 -CL7 HAA1 CAA single 1.089 0.010 0.989 0.005 -CL7 HAA2 CAA single 1.089 0.010 0.989 0.005 -CL7 H2A C2A single 1.089 0.010 0.989 0.005 -CL7 H3A C3A single 1.089 0.010 0.989 0.005 -CL7 HBD CBD single 1.089 0.010 0.989 0.005 -CL7 HED1 CED single 1.089 0.010 0.989 0.005 -CL7 HED2 CED single 1.089 0.010 0.989 0.005 -CL7 HED3 CED single 1.089 0.010 0.989 0.005 -CL7 HMA1 CMA single 1.089 0.010 0.989 0.005 -CL7 HMA2 CMA single 1.089 0.010 0.989 0.005 -CL7 HMA3 CMA single 1.089 0.010 0.989 0.005 -CL7 HHB CHB single 1.082 0.013 0.975 0.010 -CL7 HMB1 CMB single 1.089 0.010 0.989 0.005 -CL7 HMB2 CMB single 1.089 0.010 0.989 0.005 -CL7 HMB3 CMB single 1.089 0.010 0.989 0.005 -CL7 HHC CHC single 1.082 0.013 0.975 0.010 -CL7 HMC1 CMC single 1.089 0.010 0.989 0.005 -CL7 HMC2 CMC single 1.089 0.010 0.989 0.005 -CL7 HMC3 CMC single 1.089 0.010 0.989 0.005 -CL7 HAC1 CAC single 1.089 0.010 0.989 0.005 -CL7 HAC2 CAC single 1.089 0.010 0.989 0.005 -CL7 HBC1 CBC single 1.089 0.010 0.989 0.005 -CL7 HBC2 CBC single 1.089 0.010 0.989 0.005 -CL7 HBC3 CBC single 1.089 0.010 0.989 0.005 -CL7 HHD CHD single 1.082 0.013 0.975 0.010 -CL7 HMD1 CMD single 1.089 0.010 0.989 0.005 -CL7 HMD2 CMD single 1.089 0.010 0.989 0.005 -CL7 HMD3 CMD single 1.089 0.010 0.989 0.005 +CL7 NA MG SINGLE n 2.09 0.04 2.09 0.04 +CL7 NB MG SINGLE n 2.09 0.04 2.09 0.04 +CL7 MG ND SINGLE n 2.09 0.04 2.09 0.04 +CL7 MG NC SINGLE n 2.09 0.04 2.09 0.04 +CL7 O1A CGA DOUBLE n 1.205 0.0181 1.205 0.0181 +CL7 CGA O2A SINGLE n 1.343 0.0157 1.343 0.0157 +CL7 CGA CBA SINGLE n 1.498 0.0167 1.498 0.0167 +CL7 O2A C1 SINGLE n 1.447 0.0143 1.447 0.0143 +CL7 C1 C2 SINGLE n 1.481 0.0200 1.481 0.0200 +CL7 C2 C3 DOUBLE n 1.330 0.0100 1.330 0.0100 +CL7 C3 C5 SINGLE n 1.510 0.0101 1.510 0.0101 +CL7 C3 C4 SINGLE n 1.506 0.0100 1.506 0.0100 +CL7 C5 C6 SINGLE n 1.515 0.0200 1.515 0.0200 +CL7 C6 C7 SINGLE n 1.518 0.0200 1.518 0.0200 +CL7 C7 C8 SINGLE n 1.516 0.0200 1.516 0.0200 +CL7 C8 C10 SINGLE n 1.516 0.0200 1.516 0.0200 +CL7 C8 C9 SINGLE n 1.524 0.0200 1.524 0.0200 +CL7 C10 C11 SINGLE n 1.531 0.0135 1.531 0.0135 +CL7 C11 C12 SINGLE n 1.531 0.0135 1.531 0.0135 +CL7 C12 C13 SINGLE n 1.516 0.0200 1.516 0.0200 +CL7 C13 C15 SINGLE n 1.516 0.0200 1.516 0.0200 +CL7 C13 C14 SINGLE n 1.524 0.0200 1.524 0.0200 +CL7 C15 C16 SINGLE n 1.531 0.0135 1.531 0.0135 +CL7 C16 C17 SINGLE n 1.531 0.0135 1.531 0.0135 +CL7 C17 C18 SINGLE n 1.508 0.0200 1.508 0.0200 +CL7 C18 C19 SINGLE n 1.519 0.0200 1.519 0.0200 +CL7 C18 C20 SINGLE n 1.519 0.0200 1.519 0.0200 +CL7 CBA CAA SINGLE n 1.526 0.0118 1.526 0.0118 +CL7 CAA C2A SINGLE n 1.530 0.0133 1.530 0.0133 +CL7 C2A C1A SINGLE n 1.510 0.0135 1.510 0.0135 +CL7 C2A C3A SINGLE n 1.558 0.0100 1.558 0.0100 +CL7 C1A CHA DOUBLE n 1.381 0.0127 1.381 0.0127 +CL7 C1A NA SINGLE n 1.369 0.0152 1.369 0.0152 +CL7 CHA CBD SINGLE n 1.518 0.0100 1.518 0.0100 +CL7 CHA C4D SINGLE n 1.461 0.0200 1.461 0.0200 +CL7 CBD CGD SINGLE n 1.518 0.0100 1.518 0.0100 +CL7 CBD CAD SINGLE n 1.579 0.0100 1.579 0.0100 +CL7 CGD O2D SINGLE n 1.331 0.0167 1.331 0.0167 +CL7 CGD O1D DOUBLE n 1.200 0.0109 1.200 0.0109 +CL7 O2D CED SINGLE n 1.449 0.0100 1.449 0.0100 +CL7 C3A CMA SINGLE n 1.522 0.0172 1.522 0.0172 +CL7 C3A C4A SINGLE n 1.522 0.0143 1.522 0.0143 +CL7 C4A NA SINGLE n 1.349 0.0124 1.349 0.0124 +CL7 C4A CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +CL7 CHB C1B SINGLE n 1.435 0.0190 1.435 0.0190 +CL7 C1B NB SINGLE y 1.350 0.0200 1.350 0.0200 +CL7 C1B C2B DOUBLE y 1.379 0.0175 1.379 0.0175 +CL7 NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +CL7 ND C4D SINGLE y 1.388 0.0200 1.388 0.0200 +CL7 ND C1D SINGLE y 1.388 0.0200 1.388 0.0200 +CL7 C4D C3D DOUBLE y 1.395 0.0200 1.395 0.0200 +CL7 C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +CL7 C2B C3B SINGLE y 1.413 0.0200 1.413 0.0200 +CL7 C3B CAB SINGLE n 1.443 0.0123 1.443 0.0123 +CL7 C3B C4B DOUBLE y 1.388 0.0111 1.388 0.0111 +CL7 CAB OBB DOUBLE n 1.213 0.0100 1.213 0.0100 +CL7 C4B CHC SINGLE n 1.407 0.0200 1.407 0.0200 +CL7 CHC C1C DOUBLE n 1.393 0.0200 1.393 0.0200 +CL7 C1C NC SINGLE y 1.350 0.0200 1.350 0.0200 +CL7 C1C C2C SINGLE y 1.361 0.0165 1.361 0.0165 +CL7 NC C4C SINGLE y 1.350 0.0200 1.350 0.0200 +CL7 C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +CL7 C2C C3C DOUBLE y 1.361 0.0149 1.361 0.0149 +CL7 C3C CAC SINGLE n 1.502 0.0103 1.502 0.0103 +CL7 C3C C4C SINGLE y 1.374 0.0147 1.374 0.0147 +CL7 CAC CBC SINGLE n 1.522 0.0170 1.522 0.0170 +CL7 C4C CHD DOUBLE n 1.393 0.0200 1.393 0.0200 +CL7 CHD C1D SINGLE n 1.393 0.0200 1.393 0.0200 +CL7 C1D C2D DOUBLE y 1.403 0.0200 1.403 0.0200 +CL7 C2D CMD SINGLE n 1.493 0.0100 1.493 0.0100 +CL7 C2D C3D SINGLE y 1.421 0.0200 1.421 0.0200 +CL7 C3D CAD SINGLE n 1.467 0.0164 1.467 0.0164 +CL7 CAD OBD DOUBLE n 1.223 0.0100 1.223 0.0100 +CL7 C1 H11C SINGLE n 1.092 0.0100 0.982 0.0200 +CL7 C1 H12C SINGLE n 1.092 0.0100 0.982 0.0200 +CL7 C2 H2 SINGLE n 1.085 0.0150 0.943 0.0155 +CL7 C5 H51C SINGLE n 1.092 0.0100 0.977 0.0121 +CL7 C5 H52C SINGLE n 1.092 0.0100 0.977 0.0121 +CL7 C6 H61C SINGLE n 1.092 0.0100 0.982 0.0161 +CL7 C6 H62C SINGLE n 1.092 0.0100 0.982 0.0161 +CL7 C7 H71C SINGLE n 1.092 0.0100 0.982 0.0111 +CL7 C7 H72C SINGLE n 1.092 0.0100 0.982 0.0111 +CL7 C8 H8 SINGLE n 1.092 0.0100 0.994 0.0103 +CL7 C10 H101 SINGLE n 1.092 0.0100 0.982 0.0111 +CL7 C10 H102 SINGLE n 1.092 0.0100 0.982 0.0111 +CL7 C11 H111 SINGLE n 1.092 0.0100 0.982 0.0163 +CL7 C11 H112 SINGLE n 1.092 0.0100 0.982 0.0163 +CL7 C12 H121 SINGLE n 1.092 0.0100 0.982 0.0111 +CL7 C12 H122 SINGLE n 1.092 0.0100 0.982 0.0111 +CL7 C13 H13 SINGLE n 1.092 0.0100 0.994 0.0103 +CL7 C15 H151 SINGLE n 1.092 0.0100 0.982 0.0111 +CL7 C15 H152 SINGLE n 1.092 0.0100 0.982 0.0111 +CL7 C16 H161 SINGLE n 1.092 0.0100 0.982 0.0163 +CL7 C16 H162 SINGLE n 1.092 0.0100 0.982 0.0163 +CL7 C17 H171 SINGLE n 1.092 0.0100 0.982 0.0111 +CL7 C17 H172 SINGLE n 1.092 0.0100 0.982 0.0111 +CL7 C18 H18 SINGLE n 1.092 0.0100 0.992 0.0164 +CL7 C19 H191 SINGLE n 1.092 0.0100 0.972 0.0156 +CL7 C19 H192 SINGLE n 1.092 0.0100 0.972 0.0156 +CL7 C19 H193 SINGLE n 1.092 0.0100 0.972 0.0156 +CL7 C20 H201 SINGLE n 1.092 0.0100 0.972 0.0156 +CL7 C20 H202 SINGLE n 1.092 0.0100 0.972 0.0156 +CL7 C20 H203 SINGLE n 1.092 0.0100 0.972 0.0156 +CL7 C14 H141 SINGLE n 1.092 0.0100 0.972 0.0156 +CL7 C14 H142 SINGLE n 1.092 0.0100 0.972 0.0156 +CL7 C14 H143 SINGLE n 1.092 0.0100 0.972 0.0156 +CL7 C9 H91C SINGLE n 1.092 0.0100 0.972 0.0156 +CL7 C9 H92C SINGLE n 1.092 0.0100 0.972 0.0156 +CL7 C9 H93C SINGLE n 1.092 0.0100 0.972 0.0156 +CL7 C4 H41C SINGLE n 1.092 0.0100 0.969 0.0191 +CL7 C4 H42C SINGLE n 1.092 0.0100 0.969 0.0191 +CL7 C4 H43C SINGLE n 1.092 0.0100 0.969 0.0191 +CL7 CBA HBA1 SINGLE n 1.092 0.0100 0.981 0.0172 +CL7 CBA HBA2 SINGLE n 1.092 0.0100 0.981 0.0172 +CL7 CAA HAA1 SINGLE n 1.092 0.0100 0.985 0.0191 +CL7 CAA HAA2 SINGLE n 1.092 0.0100 0.985 0.0191 +CL7 C2A H2A SINGLE n 1.092 0.0100 0.992 0.0161 +CL7 CBD HBD SINGLE n 1.092 0.0100 0.995 0.0100 +CL7 CED HED1 SINGLE n 1.092 0.0100 0.971 0.0163 +CL7 CED HED2 SINGLE n 1.092 0.0100 0.971 0.0163 +CL7 CED HED3 SINGLE n 1.092 0.0100 0.971 0.0163 +CL7 C3A H3A SINGLE n 1.092 0.0100 0.994 0.0103 +CL7 CMA HMA1 SINGLE n 1.092 0.0100 0.975 0.0200 +CL7 CMA HMA2 SINGLE n 1.092 0.0100 0.975 0.0200 +CL7 CMA HMA3 SINGLE n 1.092 0.0100 0.975 0.0200 +CL7 CHB HHB SINGLE n 1.085 0.0150 0.944 0.0100 +CL7 CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +CL7 CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +CL7 CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +CL7 CAB HAB SINGLE n 1.085 0.0150 0.944 0.0188 +CL7 CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +CL7 CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +CL7 CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +CL7 CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +CL7 CAC HAC1 SINGLE n 1.092 0.0100 0.985 0.0107 +CL7 CAC HAC2 SINGLE n 1.092 0.0100 0.985 0.0107 +CL7 CBC HBC1 SINGLE n 1.092 0.0100 0.975 0.0134 +CL7 CBC HBC2 SINGLE n 1.092 0.0100 0.975 0.0134 +CL7 CBC HBC3 SINGLE n 1.092 0.0100 0.975 0.0134 +CL7 CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +CL7 CMD HMD1 SINGLE n 1.092 0.0100 0.972 0.0113 +CL7 CMD HMD2 SINGLE n 1.092 0.0100 0.972 0.0113 +CL7 CMD HMD3 SINGLE n 1.092 0.0100 0.972 0.0113 loop_ _chem_comp_angle.comp_id @@ -466,278 +607,278 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CL7 OBD CAD CBD 108.000 3.000 -CL7 OBD CAD C3D 108.000 3.000 -CL7 CBD CAD C3D 108.000 3.000 -CL7 CAD CBD HBD 109.470 3.000 -CL7 CAD CBD CGD 109.500 3.000 -CL7 CAD CBD CHA 109.500 3.000 -CL7 HBD CBD CGD 108.810 3.000 -CL7 HBD CBD CHA 109.470 3.000 -CL7 CGD CBD CHA 109.500 3.000 -CL7 CBD CGD O1D 120.500 3.000 -CL7 CBD CGD O2D 120.000 3.000 -CL7 O1D CGD O2D 119.000 3.000 -CL7 CGD O2D CED 120.000 3.000 -CL7 O2D CED HED3 109.470 3.000 -CL7 O2D CED HED2 109.470 3.000 -CL7 O2D CED HED1 109.470 3.000 -CL7 HED3 CED HED2 109.470 3.000 -CL7 HED3 CED HED1 109.470 3.000 -CL7 HED2 CED HED1 109.470 3.000 -CL7 CAD C3D C4D 108.000 3.000 -CL7 CAD C3D C2D 108.000 3.000 -CL7 C4D C3D C2D 108.000 3.000 -CL7 C3D C4D CHA 108.000 3.000 -CL7 C3D C4D ND 108.000 3.000 -CL7 CHA C4D ND 108.000 3.000 -CL7 C4D CHA C1A 108.000 3.000 -CL7 C4D CHA CBD 108.000 3.000 -CL7 C1A CHA CBD 108.000 3.000 -CL7 C3D C2D CMD 108.000 3.000 -CL7 C3D C2D C1D 108.000 3.000 -CL7 CMD C2D C1D 126.000 3.000 -CL7 C2D CMD HMD3 109.470 3.000 -CL7 C2D CMD HMD2 109.470 3.000 -CL7 C2D CMD HMD1 109.470 3.000 -CL7 HMD3 CMD HMD2 109.470 3.000 -CL7 HMD3 CMD HMD1 109.470 3.000 -CL7 HMD2 CMD HMD1 109.470 3.000 -CL7 C2D C1D ND 108.000 3.000 -CL7 C2D C1D CHD 117.000 3.000 -CL7 ND C1D CHD 108.000 3.000 -CL7 C1D ND MG 109.500 3.000 -CL7 C1D ND C4D 109.500 3.000 -CL7 MG ND C4D 109.500 3.000 -CL7 C1D CHD HHD 120.000 3.000 -CL7 C1D CHD C4C 120.000 3.000 -CL7 HHD CHD C4C 120.000 3.000 -CL7 CHD C4C NC 108.000 3.000 -CL7 CHD C4C C3C 117.000 3.000 -CL7 NC C4C C3C 108.000 3.000 -CL7 C4C NC MG 109.500 3.000 -CL7 C4C NC C1C 109.500 3.000 -CL7 MG NC C1C 109.500 3.000 -CL7 NC MG NA 90.000 3.000 -CL7 NC MG NB 90.000 3.000 -CL7 NC MG ND 90.000 3.000 -CL7 NB MG ND 90.000 3.000 -CL7 NA MG NB 90.000 3.000 -CL7 NA MG ND 90.000 3.000 -CL7 MG NA C1A 109.500 3.000 -CL7 MG NA C4A 109.500 3.000 -CL7 C1A NA C4A 109.470 3.000 -CL7 NA C1A C2A 120.000 3.000 -CL7 NA C1A CHA 120.000 3.000 -CL7 C2A C1A CHA 120.000 3.000 -CL7 C4C C3C CAC 126.000 3.000 -CL7 C4C C3C C2C 108.000 3.000 -CL7 CAC C3C C2C 126.000 3.000 -CL7 C3C CAC HAC1 109.470 3.000 -CL7 C3C CAC HAC2 109.470 3.000 -CL7 C3C CAC CBC 109.470 3.000 -CL7 HAC1 CAC HAC2 107.900 3.000 -CL7 HAC1 CAC CBC 109.470 3.000 -CL7 HAC2 CAC CBC 109.470 3.000 -CL7 CAC CBC HBC3 109.470 3.000 -CL7 CAC CBC HBC2 109.470 3.000 -CL7 CAC CBC HBC1 109.470 3.000 -CL7 HBC3 CBC HBC2 109.470 3.000 -CL7 HBC3 CBC HBC1 109.470 3.000 -CL7 HBC2 CBC HBC1 109.470 3.000 -CL7 C3C C2C CMC 126.000 3.000 -CL7 C3C C2C C1C 108.000 3.000 -CL7 CMC C2C C1C 126.000 3.000 -CL7 C2C CMC HMC3 109.470 3.000 -CL7 C2C CMC HMC2 109.470 3.000 -CL7 C2C CMC HMC1 109.470 3.000 -CL7 HMC3 CMC HMC2 109.470 3.000 -CL7 HMC3 CMC HMC1 109.470 3.000 -CL7 HMC2 CMC HMC1 109.470 3.000 -CL7 C2C C1C CHC 117.000 3.000 -CL7 C2C C1C NC 108.000 3.000 -CL7 CHC C1C NC 108.000 3.000 -CL7 C1C CHC HHC 120.000 3.000 -CL7 C1C CHC C4B 120.000 3.000 -CL7 HHC CHC C4B 120.000 3.000 -CL7 CHC C4B NB 108.000 3.000 -CL7 CHC C4B C3B 117.000 3.000 -CL7 NB C4B C3B 108.000 3.000 -CL7 C4B NB C1B 109.500 3.000 -CL7 C4B NB MG 109.500 3.000 -CL7 C1B NB MG 109.500 3.000 -CL7 C4B C3B CAB 117.000 3.000 -CL7 C4B C3B C2B 108.000 3.000 -CL7 CAB C3B C2B 117.000 3.000 -CL7 C3B CAB HAB 120.000 3.000 -CL7 C3B CAB OBB 120.000 3.000 -CL7 HAB CAB OBB 123.000 3.000 -CL7 C3B C2B CMB 126.000 3.000 -CL7 C3B C2B C1B 108.000 3.000 -CL7 CMB C2B C1B 126.000 3.000 -CL7 C2B CMB HMB3 109.470 3.000 -CL7 C2B CMB HMB2 109.470 3.000 -CL7 C2B CMB HMB1 109.470 3.000 -CL7 HMB3 CMB HMB2 109.470 3.000 -CL7 HMB3 CMB HMB1 109.470 3.000 -CL7 HMB2 CMB HMB1 109.470 3.000 -CL7 C2B C1B CHB 117.000 3.000 -CL7 C2B C1B NB 108.000 3.000 -CL7 CHB C1B NB 108.000 3.000 -CL7 C1B CHB HHB 120.000 3.000 -CL7 C1B CHB C4A 120.000 3.000 -CL7 HHB CHB C4A 120.000 3.000 -CL7 CHB C4A C3A 120.000 3.000 -CL7 CHB C4A NA 120.000 3.000 -CL7 C3A C4A NA 120.000 3.000 -CL7 C4A C3A H3A 108.810 3.000 -CL7 C4A C3A CMA 109.470 3.000 -CL7 C4A C3A C2A 109.470 3.000 -CL7 H3A C3A CMA 108.340 3.000 -CL7 H3A C3A C2A 108.340 3.000 -CL7 CMA C3A C2A 111.000 3.000 -CL7 C3A CMA HMA3 109.470 3.000 -CL7 C3A CMA HMA2 109.470 3.000 -CL7 C3A CMA HMA1 109.470 3.000 -CL7 HMA3 CMA HMA2 109.470 3.000 -CL7 HMA3 CMA HMA1 109.470 3.000 -CL7 HMA2 CMA HMA1 109.470 3.000 -CL7 C3A C2A H2A 108.340 3.000 -CL7 C3A C2A CAA 111.000 3.000 -CL7 C3A C2A C1A 109.470 3.000 -CL7 H2A C2A CAA 108.340 3.000 -CL7 H2A C2A C1A 108.810 3.000 -CL7 CAA C2A C1A 109.470 3.000 -CL7 C2A CAA HAA1 109.470 3.000 -CL7 C2A CAA HAA2 109.470 3.000 -CL7 C2A CAA CBA 111.000 3.000 -CL7 HAA1 CAA HAA2 107.900 3.000 -CL7 HAA1 CAA CBA 109.470 3.000 -CL7 HAA2 CAA CBA 109.470 3.000 -CL7 CAA CBA HBA1 109.470 3.000 -CL7 CAA CBA HBA2 109.470 3.000 -CL7 CAA CBA CGA 109.470 3.000 -CL7 HBA1 CBA HBA2 107.900 3.000 -CL7 HBA1 CBA CGA 109.470 3.000 -CL7 HBA2 CBA CGA 109.470 3.000 -CL7 CBA CGA O1A 120.500 3.000 -CL7 CBA CGA O2A 120.000 3.000 -CL7 O1A CGA O2A 119.000 3.000 -CL7 CGA O2A C1 120.000 3.000 -CL7 O2A C1 H11C 109.470 3.000 -CL7 O2A C1 H12C 109.470 3.000 -CL7 O2A C1 C2 109.500 3.000 -CL7 H11C C1 H12C 107.900 3.000 -CL7 H11C C1 C2 109.470 3.000 -CL7 H12C C1 C2 109.470 3.000 -CL7 C1 C2 H2 120.000 3.000 -CL7 C1 C2 C3 120.500 3.000 -CL7 H2 C2 C3 120.000 3.000 -CL7 C2 C3 C4 120.000 3.000 -CL7 C2 C3 C5 120.000 3.000 -CL7 C4 C3 C5 120.000 3.000 -CL7 C3 C4 H43C 109.470 3.000 -CL7 C3 C4 H42C 109.470 3.000 -CL7 C3 C4 H41C 109.470 3.000 -CL7 H43C C4 H42C 109.470 3.000 -CL7 H43C C4 H41C 109.470 3.000 -CL7 H42C C4 H41C 109.470 3.000 -CL7 C3 C5 H51C 109.470 3.000 -CL7 C3 C5 H52C 109.470 3.000 -CL7 C3 C5 C6 109.470 3.000 -CL7 H51C C5 H52C 107.900 3.000 -CL7 H51C C5 C6 109.470 3.000 -CL7 H52C C5 C6 109.470 3.000 -CL7 C5 C6 H61C 109.470 3.000 -CL7 C5 C6 H62C 109.470 3.000 -CL7 C5 C6 C7 111.000 3.000 -CL7 H61C C6 H62C 107.900 3.000 -CL7 H61C C6 C7 109.470 3.000 -CL7 H62C C6 C7 109.470 3.000 -CL7 C6 C7 H71C 109.470 3.000 -CL7 C6 C7 H72C 109.470 3.000 -CL7 C6 C7 C8 111.000 3.000 -CL7 H71C C7 H72C 107.900 3.000 -CL7 H71C C7 C8 109.470 3.000 -CL7 H72C C7 C8 109.470 3.000 -CL7 C7 C8 H8 108.340 3.000 -CL7 C7 C8 C9 111.000 3.000 -CL7 C7 C8 C10 109.470 3.000 -CL7 H8 C8 C9 108.340 3.000 -CL7 H8 C8 C10 108.340 3.000 -CL7 C9 C8 C10 111.000 3.000 -CL7 C8 C9 H93C 109.470 3.000 -CL7 C8 C9 H92C 109.470 3.000 -CL7 C8 C9 H91C 109.470 3.000 -CL7 H93C C9 H92C 109.470 3.000 -CL7 H93C C9 H91C 109.470 3.000 -CL7 H92C C9 H91C 109.470 3.000 -CL7 C8 C10 H101 109.470 3.000 -CL7 C8 C10 H102 109.470 3.000 -CL7 C8 C10 C11 111.000 3.000 -CL7 H101 C10 H102 107.900 3.000 -CL7 H101 C10 C11 109.470 3.000 -CL7 H102 C10 C11 109.470 3.000 -CL7 C10 C11 H111 109.470 3.000 -CL7 C10 C11 H112 109.470 3.000 -CL7 C10 C11 C12 111.000 3.000 -CL7 H111 C11 H112 107.900 3.000 -CL7 H111 C11 C12 109.470 3.000 -CL7 H112 C11 C12 109.470 3.000 -CL7 C11 C12 H121 109.470 3.000 -CL7 C11 C12 H122 109.470 3.000 -CL7 C11 C12 C13 111.000 3.000 -CL7 H121 C12 H122 107.900 3.000 -CL7 H121 C12 C13 109.470 3.000 -CL7 H122 C12 C13 109.470 3.000 -CL7 C12 C13 H13 108.340 3.000 -CL7 C12 C13 C14 111.000 3.000 -CL7 C12 C13 C15 109.470 3.000 -CL7 H13 C13 C14 108.340 3.000 -CL7 H13 C13 C15 108.340 3.000 -CL7 C14 C13 C15 111.000 3.000 -CL7 C13 C14 H143 109.470 3.000 -CL7 C13 C14 H142 109.470 3.000 -CL7 C13 C14 H141 109.470 3.000 -CL7 H143 C14 H142 109.470 3.000 -CL7 H143 C14 H141 109.470 3.000 -CL7 H142 C14 H141 109.470 3.000 -CL7 C13 C15 H151 109.470 3.000 -CL7 C13 C15 H152 109.470 3.000 -CL7 C13 C15 C16 111.000 3.000 -CL7 H151 C15 H152 107.900 3.000 -CL7 H151 C15 C16 109.470 3.000 -CL7 H152 C15 C16 109.470 3.000 -CL7 C15 C16 H161 109.470 3.000 -CL7 C15 C16 H162 109.470 3.000 -CL7 C15 C16 C17 111.000 3.000 -CL7 H161 C16 H162 107.900 3.000 -CL7 H161 C16 C17 109.470 3.000 -CL7 H162 C16 C17 109.470 3.000 -CL7 C16 C17 H171 109.470 3.000 -CL7 C16 C17 H172 109.470 3.000 -CL7 C16 C17 C18 111.000 3.000 -CL7 H171 C17 H172 107.900 3.000 -CL7 H171 C17 C18 109.470 3.000 -CL7 H172 C17 C18 109.470 3.000 -CL7 C17 C18 H18 108.340 3.000 -CL7 C17 C18 C20 111.000 3.000 -CL7 C17 C18 C19 111.000 3.000 -CL7 H18 C18 C20 108.340 3.000 -CL7 H18 C18 C19 108.340 3.000 -CL7 C20 C18 C19 111.000 3.000 -CL7 C18 C20 H203 109.470 3.000 -CL7 C18 C20 H202 109.470 3.000 -CL7 C18 C20 H201 109.470 3.000 -CL7 H203 C20 H202 109.470 3.000 -CL7 H203 C20 H201 109.470 3.000 -CL7 H202 C20 H201 109.470 3.000 -CL7 C18 C19 H193 109.470 3.000 -CL7 C18 C19 H192 109.470 3.000 -CL7 C18 C19 H191 109.470 3.000 -CL7 H193 C19 H192 109.470 3.000 -CL7 H193 C19 H191 109.470 3.000 -CL7 H192 C19 H191 109.470 3.000 +CL7 MG NA C1A 125.9545 5.0 +CL7 MG NA C4A 125.9545 5.0 +CL7 MG NB C1B 127.1020 5.0 +CL7 MG NB C4B 127.1020 5.0 +CL7 MG ND C4D 126.8340 5.0 +CL7 MG ND C1D 126.8340 5.0 +CL7 MG NC C1C 127.3755 5.0 +CL7 MG NC C4C 127.3755 5.0 +CL7 O1A CGA O2A 123.012 1.56 +CL7 O1A CGA CBA 125.336 1.50 +CL7 O2A CGA CBA 111.652 1.50 +CL7 CGA O2A C1 116.186 3.00 +CL7 O2A C1 C2 109.743 3.00 +CL7 O2A C1 H11C 109.337 1.50 +CL7 O2A C1 H12C 109.337 1.50 +CL7 C2 C1 H11C 109.744 1.70 +CL7 C2 C1 H12C 109.744 1.70 +CL7 H11C C1 H12C 108.530 1.50 +CL7 C1 C2 C3 126.687 1.50 +CL7 C1 C2 H2 116.859 3.00 +CL7 C3 C2 H2 116.454 1.50 +CL7 C2 C3 C5 121.464 3.00 +CL7 C2 C3 C4 123.136 3.00 +CL7 C5 C3 C4 115.400 1.50 +CL7 C3 C5 C6 113.665 2.18 +CL7 C3 C5 H51C 108.787 1.50 +CL7 C3 C5 H52C 108.787 1.50 +CL7 C6 C5 H51C 108.443 1.50 +CL7 C6 C5 H52C 108.443 1.50 +CL7 H51C C5 H52C 107.670 1.50 +CL7 C5 C6 C7 113.945 2.56 +CL7 C5 C6 H61C 108.455 2.25 +CL7 C5 C6 H62C 108.455 2.25 +CL7 C7 C6 H61C 108.686 1.50 +CL7 C7 C6 H62C 108.686 1.50 +CL7 H61C C6 H62C 107.566 1.82 +CL7 C6 C7 C8 113.555 1.50 +CL7 C6 C7 H71C 108.411 1.50 +CL7 C6 C7 H72C 108.411 1.50 +CL7 C8 C7 H71C 108.535 1.50 +CL7 C8 C7 H72C 108.535 1.50 +CL7 H71C C7 H72C 107.516 1.50 +CL7 C7 C8 C10 112.181 3.00 +CL7 C7 C8 C9 111.582 1.50 +CL7 C7 C8 H8 106.964 2.50 +CL7 C10 C8 C9 111.582 1.50 +CL7 C10 C8 H8 106.964 2.50 +CL7 C9 C8 H8 108.047 1.59 +CL7 C8 C10 C11 113.555 1.50 +CL7 C8 C10 H101 108.535 1.50 +CL7 C8 C10 H102 108.535 1.50 +CL7 C11 C10 H101 108.411 1.50 +CL7 C11 C10 H102 108.411 1.50 +CL7 H101 C10 H102 107.516 1.50 +CL7 C10 C11 C12 114.412 3.00 +CL7 C10 C11 H111 108.686 1.50 +CL7 C10 C11 H112 108.686 1.50 +CL7 C12 C11 H111 108.686 1.50 +CL7 C12 C11 H112 108.686 1.50 +CL7 H111 C11 H112 107.566 1.82 +CL7 C11 C12 C13 113.555 1.50 +CL7 C11 C12 H121 108.411 1.50 +CL7 C11 C12 H122 108.411 1.50 +CL7 C13 C12 H121 108.535 1.50 +CL7 C13 C12 H122 108.535 1.50 +CL7 H121 C12 H122 107.516 1.50 +CL7 C12 C13 C15 112.181 3.00 +CL7 C12 C13 C14 111.582 1.50 +CL7 C12 C13 H13 106.964 2.50 +CL7 C15 C13 C14 111.582 1.50 +CL7 C15 C13 H13 106.964 2.50 +CL7 C14 C13 H13 108.047 1.59 +CL7 C13 C15 C16 113.555 1.50 +CL7 C13 C15 H151 108.535 1.50 +CL7 C13 C15 H152 108.535 1.50 +CL7 C16 C15 H151 108.411 1.50 +CL7 C16 C15 H152 108.411 1.50 +CL7 H151 C15 H152 107.516 1.50 +CL7 C15 C16 C17 114.412 3.00 +CL7 C15 C16 H161 108.686 1.50 +CL7 C15 C16 H162 108.686 1.50 +CL7 C17 C16 H161 108.686 1.50 +CL7 C17 C16 H162 108.686 1.50 +CL7 H161 C16 H162 107.566 1.82 +CL7 C16 C17 C18 115.401 1.50 +CL7 C16 C17 H171 108.411 1.50 +CL7 C16 C17 H172 108.411 1.50 +CL7 C18 C17 H171 108.450 1.50 +CL7 C18 C17 H172 108.450 1.50 +CL7 H171 C17 H172 107.516 1.50 +CL7 C17 C18 C19 111.499 3.00 +CL7 C17 C18 C20 111.499 3.00 +CL7 C17 C18 H18 107.743 1.50 +CL7 C19 C18 C20 110.647 1.82 +CL7 C19 C18 H18 107.962 1.81 +CL7 C20 C18 H18 107.962 1.81 +CL7 C18 C19 H191 109.527 1.50 +CL7 C18 C19 H192 109.527 1.50 +CL7 C18 C19 H193 109.527 1.50 +CL7 H191 C19 H192 109.390 1.50 +CL7 H191 C19 H193 109.390 1.50 +CL7 H192 C19 H193 109.390 1.50 +CL7 C18 C20 H201 109.527 1.50 +CL7 C18 C20 H202 109.527 1.50 +CL7 C18 C20 H203 109.527 1.50 +CL7 H201 C20 H202 109.390 1.50 +CL7 H201 C20 H203 109.390 1.50 +CL7 H202 C20 H203 109.390 1.50 +CL7 C13 C14 H141 109.709 1.50 +CL7 C13 C14 H142 109.709 1.50 +CL7 C13 C14 H143 109.709 1.50 +CL7 H141 C14 H142 109.390 1.50 +CL7 H141 C14 H143 109.390 1.50 +CL7 H142 C14 H143 109.390 1.50 +CL7 C8 C9 H91C 109.709 1.50 +CL7 C8 C9 H92C 109.709 1.50 +CL7 C8 C9 H93C 109.709 1.50 +CL7 H91C C9 H92C 109.390 1.50 +CL7 H91C C9 H93C 109.390 1.50 +CL7 H92C C9 H93C 109.390 1.50 +CL7 C3 C4 H41C 109.593 1.50 +CL7 C3 C4 H42C 109.593 1.50 +CL7 C3 C4 H43C 109.593 1.50 +CL7 H41C C4 H42C 109.310 2.16 +CL7 H41C C4 H43C 109.310 2.16 +CL7 H42C C4 H43C 109.310 2.16 +CL7 CGA CBA CAA 112.753 3.00 +CL7 CGA CBA HBA1 108.908 1.50 +CL7 CGA CBA HBA2 108.908 1.50 +CL7 CAA CBA HBA1 108.907 1.50 +CL7 CAA CBA HBA2 108.907 1.50 +CL7 HBA1 CBA HBA2 107.539 1.50 +CL7 CBA CAA C2A 114.776 1.50 +CL7 CBA CAA HAA1 108.901 1.50 +CL7 CBA CAA HAA2 108.901 1.50 +CL7 C2A CAA HAA1 108.647 1.50 +CL7 C2A CAA HAA2 108.647 1.50 +CL7 HAA1 CAA HAA2 107.711 1.50 +CL7 CAA C2A C1A 112.476 3.00 +CL7 CAA C2A C3A 112.326 3.00 +CL7 CAA C2A H2A 108.352 2.14 +CL7 C1A C2A C3A 101.706 1.50 +CL7 C1A C2A H2A 110.823 3.00 +CL7 C3A C2A H2A 110.493 3.00 +CL7 C2A C1A CHA 125.976 1.50 +CL7 C2A C1A NA 113.172 1.50 +CL7 CHA C1A NA 120.852 1.50 +CL7 C1A CHA CBD 126.054 1.50 +CL7 C1A CHA C4D 128.223 3.00 +CL7 CBD CHA C4D 105.724 1.50 +CL7 CHA CBD CGD 112.379 1.50 +CL7 CHA CBD CAD 104.366 1.50 +CL7 CHA CBD HBD 109.659 1.50 +CL7 CGD CBD CAD 108.936 3.00 +CL7 CGD CBD HBD 108.997 2.84 +CL7 CAD CBD HBD 112.478 3.00 +CL7 CBD CGD O2D 112.094 1.50 +CL7 CBD CGD O1D 124.250 1.50 +CL7 O2D CGD O1D 123.655 1.75 +CL7 CGD O2D CED 116.110 1.50 +CL7 O2D CED HED1 109.385 1.50 +CL7 O2D CED HED2 109.385 1.50 +CL7 O2D CED HED3 109.385 1.50 +CL7 HED1 CED HED2 109.526 2.98 +CL7 HED1 CED HED3 109.526 2.98 +CL7 HED2 CED HED3 109.526 2.98 +CL7 C2A C3A CMA 112.414 1.50 +CL7 C2A C3A C4A 101.953 1.50 +CL7 C2A C3A H3A 110.907 3.00 +CL7 CMA C3A C4A 112.951 1.50 +CL7 CMA C3A H3A 106.927 3.00 +CL7 C4A C3A H3A 110.632 3.00 +CL7 C3A CMA HMA1 109.886 1.50 +CL7 C3A CMA HMA2 109.886 1.50 +CL7 C3A CMA HMA3 109.886 1.50 +CL7 HMA1 CMA HMA2 109.374 2.18 +CL7 HMA1 CMA HMA3 109.374 2.18 +CL7 HMA2 CMA HMA3 109.374 2.18 +CL7 C3A C4A NA 113.574 1.50 +CL7 C3A C4A CHB 122.183 2.05 +CL7 NA C4A CHB 124.242 1.50 +CL7 C1A NA C4A 108.091 1.50 +CL7 C4A CHB C1B 126.280 3.00 +CL7 C4A CHB HHB 116.721 1.50 +CL7 C1B CHB HHB 116.999 3.00 +CL7 CHB C1B NB 122.477 3.00 +CL7 CHB C1B C2B 128.232 3.00 +CL7 NB C1B C2B 109.291 1.50 +CL7 C1B NB C4B 105.796 3.00 +CL7 C4D ND C1D 106.332 3.00 +CL7 CHA C4D ND 138.344 3.00 +CL7 CHA C4D C3D 112.932 3.00 +CL7 ND C4D C3D 108.723 3.00 +CL7 C1B C2B CMB 126.778 1.50 +CL7 C1B C2B C3B 108.186 3.00 +CL7 CMB C2B C3B 125.036 3.00 +CL7 C2B CMB HMB1 109.572 1.50 +CL7 C2B CMB HMB2 109.572 1.50 +CL7 C2B CMB HMB3 109.572 1.50 +CL7 HMB1 CMB HMB2 109.322 1.87 +CL7 HMB1 CMB HMB3 109.322 1.87 +CL7 HMB2 CMB HMB3 109.322 1.87 +CL7 C2B C3B CAB 124.148 3.00 +CL7 C2B C3B C4B 107.432 3.00 +CL7 CAB C3B C4B 128.419 3.00 +CL7 C3B CAB OBB 125.241 2.01 +CL7 C3B CAB HAB 117.196 1.50 +CL7 OBB CAB HAB 117.560 1.50 +CL7 NB C4B C3B 109.294 2.29 +CL7 NB C4B CHC 121.757 3.00 +CL7 C3B C4B CHC 128.949 3.00 +CL7 C4B CHC C1C 124.237 3.00 +CL7 C4B CHC HHC 117.882 3.00 +CL7 C1C CHC HHC 117.882 3.00 +CL7 CHC C1C NC 122.751 3.00 +CL7 CHC C1C C2C 128.506 3.00 +CL7 NC C1C C2C 108.743 1.50 +CL7 C1C NC C4C 105.249 3.00 +CL7 C1C C2C CMC 126.624 1.50 +CL7 C1C C2C C3C 108.632 3.00 +CL7 CMC C2C C3C 124.744 3.00 +CL7 C2C CMC HMC1 109.572 1.50 +CL7 C2C CMC HMC2 109.572 1.50 +CL7 C2C CMC HMC3 109.572 1.50 +CL7 HMC1 CMC HMC2 109.322 1.87 +CL7 HMC1 CMC HMC3 109.322 1.87 +CL7 HMC2 CMC HMC3 109.322 1.87 +CL7 C2C C3C CAC 125.891 1.50 +CL7 C2C C3C C4C 108.632 3.00 +CL7 CAC C3C C4C 125.476 3.00 +CL7 C3C CAC CBC 112.705 1.50 +CL7 C3C CAC HAC1 109.068 1.50 +CL7 C3C CAC HAC2 109.068 1.50 +CL7 CBC CAC HAC1 108.996 1.50 +CL7 CBC CAC HAC2 108.996 1.50 +CL7 HAC1 CAC HAC2 107.849 1.50 +CL7 CAC CBC HBC1 109.532 1.50 +CL7 CAC CBC HBC2 109.532 1.50 +CL7 CAC CBC HBC3 109.532 1.50 +CL7 HBC1 CBC HBC2 109.323 2.47 +CL7 HBC1 CBC HBC3 109.323 2.47 +CL7 HBC2 CBC HBC3 109.323 2.47 +CL7 NC C4C C3C 108.743 1.50 +CL7 NC C4C CHD 122.751 3.00 +CL7 C3C C4C CHD 128.506 3.00 +CL7 C4C CHD C1D 124.237 3.00 +CL7 C4C CHD HHD 117.882 3.00 +CL7 C1D CHD HHD 117.882 3.00 +CL7 ND C1D CHD 122.578 3.00 +CL7 ND C1D C2D 109.090 1.50 +CL7 CHD C1D C2D 128.332 3.00 +CL7 C1D C2D CMD 126.278 3.00 +CL7 C1D C2D C3D 107.688 3.00 +CL7 CMD C2D C3D 126.034 2.54 +CL7 C2D CMD HMD1 109.553 1.50 +CL7 C2D CMD HMD2 109.553 1.50 +CL7 C2D CMD HMD3 109.553 1.50 +CL7 HMD1 CMD HMD2 109.464 1.50 +CL7 HMD1 CMD HMD3 109.464 1.50 +CL7 HMD2 CMD HMD3 109.464 1.50 +CL7 C4D C3D C2D 108.166 3.00 +CL7 C4D C3D CAD 108.596 3.00 +CL7 C2D C3D CAD 143.238 2.44 +CL7 CBD CAD C3D 106.575 1.50 +CL7 CBD CAD OBD 122.928 1.50 +CL7 C3D CAD OBD 130.496 1.50 +CL7 NB MG NA 87.68 4.56 +CL7 NB MG ND 156.75 5.59 +CL7 NB MG NC 87.68 4.56 +CL7 NA MG ND 87.68 4.56 +CL7 NA MG NC 156.75 5.59 +CL7 ND MG NC 87.68 4.56 loop_ _chem_comp_tor.comp_id @@ -749,75 +890,71 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CL7 var_1 OBD CAD CBD CGD -57.152 20.000 1 -CL7 var_2 CAD CBD CGD O2D 63.212 20.000 3 -CL7 var_3 CBD CGD O2D CED 179.958 20.000 1 -CL7 var_4 CGD O2D CED HED1 -59.050 20.000 1 -CL7 CONST_1 OBD CAD C3D C2D -22.362 0.000 0 -CL7 CONST_2 CAD C3D C4D CHA 17.847 0.000 0 -CL7 CONST_3 C3D C4D CHA C1A 164.225 0.000 0 -CL7 CONST_4 C4D CHA CBD CAD 5.887 0.000 0 -CL7 CONST_5 CAD C3D C2D C1D -165.019 0.000 0 -CL7 var_5 C3D C2D CMD HMD1 -89.968 20.000 1 -CL7 CONST_6 C3D C2D C1D CHD 180.000 0.000 0 -CL7 CONST_7 C2D C1D ND MG 0.000 0.000 0 -CL7 CONST_8 C1D ND C4D C3D -22.950 0.000 0 -CL7 var_6 C2D C1D CHD C4C -158.471 20.000 1 -CL7 var_7 C1D CHD C4C C3C -176.956 20.000 1 -CL7 var_8 CHD C4C NC MG 15.679 20.000 1 -CL7 var_9 C4C NC MG NA 102.450 20.000 1 -CL7 var_10 NC MG ND C1D -3.792 20.000 1 -CL7 var_11 NC MG NA C1A -97.565 20.000 1 -CL7 var_12 MG NA C1A C2A 169.080 20.000 1 -CL7 var_13 NA C1A CHA C4D 15.744 20.000 1 -CL7 CONST_9 CHD C4C C3C C2C 180.000 0.000 0 -CL7 var_14 C4C C3C CAC CBC -85.009 20.000 2 -CL7 var_15 C3C CAC CBC HBC1 -59.961 20.000 3 -CL7 CONST_10 C4C C3C C2C C1C 0.000 0.000 0 -CL7 var_16 C3C C2C CMC HMC1 -90.034 20.000 1 -CL7 CONST_11 C3C C2C C1C CHC 180.000 0.000 0 -CL7 CONST_12 C2C C1C NC C4C -34.788 0.000 0 -CL7 var_17 C2C C1C CHC C4B 177.377 20.000 1 -CL7 var_18 C1C CHC C4B C3B 176.506 20.000 1 -CL7 CONST_13 CHC C4B NB C1B 138.484 0.000 0 -CL7 var_19 C4B NB MG NC 11.005 20.000 1 -CL7 CONST_14 CHC C4B C3B C2B 180.000 0.000 0 -CL7 var_20 C4B C3B CAB OBB 179.882 20.000 1 -CL7 CONST_15 C4B C3B C2B C1B 0.000 0.000 0 -CL7 var_21 C3B C2B CMB HMB1 -90.038 20.000 1 -CL7 CONST_16 C3B C2B C1B CHB 180.000 0.000 0 -CL7 CONST_17 C2B C1B NB C4B 31.107 0.000 0 -CL7 var_22 C2B C1B CHB C4A -177.977 20.000 1 -CL7 var_23 C1B CHB C4A C3A 177.425 20.000 1 -CL7 var_24 CHB C4A NA MG 22.889 20.000 1 -CL7 var_25 CHB C4A C3A C2A 151.049 20.000 3 -CL7 var_26 C4A C3A CMA HMA1 175.088 20.000 3 -CL7 var_27 C4A C3A C2A CAA 118.190 20.000 3 -CL7 var_28 C3A C2A C1A NA 17.106 20.000 3 -CL7 var_29 C3A C2A CAA CBA 69.966 20.000 3 -CL7 var_30 C2A CAA CBA CGA -179.983 20.000 3 -CL7 var_31 CAA CBA CGA O2A 179.709 20.000 3 -CL7 var_32 CBA CGA O2A C1 -179.759 20.000 1 -CL7 var_33 CGA O2A C1 C2 179.992 20.000 1 -CL7 var_34 O2A C1 C2 C3 -135.397 20.000 1 -CL7 CONST_18 C1 C2 C3 C5 174.319 0.000 0 -CL7 var_35 C2 C3 C4 H41C 84.940 20.000 1 -CL7 var_36 C2 C3 C5 C6 94.972 20.000 3 -CL7 var_37 C3 C5 C6 C7 -180.000 20.000 3 -CL7 var_38 C5 C6 C7 C8 -179.956 20.000 3 -CL7 var_39 C6 C7 C8 C10 175.010 20.000 3 -CL7 var_40 C7 C8 C9 H91C -59.926 20.000 3 -CL7 var_41 C7 C8 C10 C11 -175.029 20.000 3 -CL7 var_42 C8 C10 C11 C12 -179.998 20.000 3 -CL7 var_43 C10 C11 C12 C13 -179.963 20.000 3 -CL7 var_44 C11 C12 C13 C15 175.025 20.000 3 -CL7 var_45 C12 C13 C14 H141 -59.984 20.000 3 -CL7 var_46 C12 C13 C15 C16 -175.026 20.000 3 -CL7 var_47 C13 C15 C16 C17 179.987 20.000 3 -CL7 var_48 C15 C16 C17 C18 179.998 20.000 3 -CL7 var_49 C16 C17 C18 C19 174.991 20.000 3 -CL7 var_50 C17 C18 C20 H201 60.006 20.000 3 -CL7 var_51 C17 C18 C19 H191 59.976 20.000 3 +CL7 sp3_sp3_1 C8 C10 C11 C12 180.000 10.0 3 +CL7 sp3_sp3_2 C10 C11 C12 C13 180.000 10.0 3 +CL7 sp3_sp3_3 C11 C12 C13 C15 180.000 10.0 3 +CL7 sp3_sp3_4 C12 C13 C15 C16 180.000 10.0 3 +CL7 sp3_sp3_5 C12 C13 C14 H141 180.000 10.0 3 +CL7 sp3_sp3_6 C13 C15 C16 C17 180.000 10.0 3 +CL7 sp3_sp3_7 C15 C16 C17 C18 180.000 10.0 3 +CL7 sp3_sp3_8 C16 C17 C18 C19 -60.000 10.0 3 +CL7 sp3_sp3_9 C17 C18 C19 H191 180.000 10.0 3 +CL7 sp3_sp3_10 C17 C18 C20 H201 60.000 10.0 3 +CL7 sp2_sp2_1 O1A CGA O2A C1 180.000 5.0 2 +CL7 sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +CL7 sp3_sp3_11 C2A CAA CBA CGA 180.000 10.0 3 +CL7 sp3_sp3_12 C1A C2A CAA CBA 180.000 10.0 3 +CL7 sp2_sp3_2 CHA C1A C2A CAA -60.000 20.0 6 +CL7 sp3_sp3_13 CAA C2A C3A CMA 180.000 10.0 3 +CL7 sp2_sp2_2 C2A C1A CHA CBD 180.000 5.0 2 +CL7 sp2_sp2_3 C2A C1A NA C4A 0.000 5.0 1 +CL7 sp2_sp3_3 C1A CHA CBD CGD -60.000 20.0 6 +CL7 sp2_sp2_4 ND C4D CHA C1A 0.000 5.0 1 +CL7 sp2_sp3_4 O2D CGD CBD CHA 0.000 20.0 6 +CL7 sp2_sp3_5 OBD CAD CBD CGD -60.000 20.0 6 +CL7 sp2_sp2_5 O1D CGD O2D CED 0.000 5.0 2 +CL7 sp2_sp3_6 C2 C1 O2A CGA 180.000 20.0 3 +CL7 sp2_sp3_7 HED1 CED O2D CGD -60.000 20.0 3 +CL7 sp3_sp3_14 C2A C3A CMA HMA1 180.000 10.0 3 +CL7 sp2_sp3_8 CHB C4A C3A CMA -60.000 20.0 6 +CL7 sp2_sp2_6 CHB C4A NA C1A 180.000 5.0 1 +CL7 sp2_sp2_7 C3A C4A CHB C1B 180.000 5.0 2 +CL7 sp2_sp2_8 NB C1B CHB C4A 0.000 5.0 2 +CL7 const_0 CHB C1B NB C4B 180.000 0.0 1 +CL7 const_1 CHB C1B C2B CMB 0.000 0.0 1 +CL7 const_2 CHC C4B NB C1B 180.000 0.0 1 +CL7 sp2_sp3_9 C3 C2 C1 O2A 120.000 20.0 6 +CL7 const_3 CHA C4D ND C1D 180.000 0.0 1 +CL7 const_4 CHD C1D ND C4D 180.000 0.0 1 +CL7 const_5 C2D C3D C4D CHA 180.000 0.0 1 +CL7 sp2_sp3_10 C1B C2B CMB HMB1 150.000 20.0 6 +CL7 const_6 CMB C2B C3B CAB 0.000 0.0 1 +CL7 sp2_sp2_9 C2B C3B CAB OBB 180.000 5.0 2 +CL7 const_7 CAB C3B C4B CHC 0.000 0.0 1 +CL7 sp2_sp2_10 NB C4B CHC C1C 0.000 5.0 2 +CL7 sp2_sp2_11 NC C1C CHC C4B 0.000 5.0 2 +CL7 const_8 CHC C1C NC C4C 180.000 0.0 1 +CL7 const_9 CHC C1C C2C CMC 0.000 0.0 1 +CL7 sp2_sp2_12 C1 C2 C3 C5 180.000 5.0 2 +CL7 const_10 CHD C4C NC C1C 180.000 0.0 1 +CL7 sp2_sp3_11 C1C C2C CMC HMC1 150.000 20.0 6 +CL7 const_11 CMC C2C C3C CAC 0.000 0.0 1 +CL7 sp2_sp3_12 C2C C3C CAC CBC -90.000 20.0 6 +CL7 const_12 CAC C3C C4C CHD 0.000 0.0 1 +CL7 sp3_sp3_15 C3C CAC CBC HBC1 180.000 10.0 3 +CL7 sp2_sp2_13 NC C4C CHD C1D 0.000 5.0 2 +CL7 sp2_sp2_14 ND C1D CHD C4C 0.000 5.0 2 +CL7 const_13 CHD C1D C2D CMD 0.000 0.0 1 +CL7 sp2_sp3_13 C1D C2D CMD HMD1 150.000 20.0 6 +CL7 const_14 CMD C2D C3D C4D 180.000 0.0 1 +CL7 sp2_sp3_14 C2 C3 C4 H41C 0.000 20.0 6 +CL7 sp2_sp3_15 C2 C3 C5 C6 120.000 20.0 6 +CL7 sp2_sp2_15 C4D C3D CAD OBD 180.000 5.0 1 +CL7 sp3_sp3_16 C3 C5 C6 C7 180.000 10.0 3 +CL7 sp3_sp3_17 C5 C6 C7 C8 180.000 10.0 3 +CL7 sp3_sp3_18 C6 C7 C8 C10 180.000 10.0 3 +CL7 sp3_sp3_19 C11 C10 C8 C7 180.000 10.0 3 +CL7 sp3_sp3_20 C7 C8 C9 H91C 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -827,94 +964,148 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -CL7 chir_01 C8 C7 C10 C9 negativ -CL7 chir_02 C13 C12 C15 C14 negativ -CL7 chir_03 C18 C17 C19 C20 negativ -CL7 chir_04 C2A CAA C1A C3A positiv -CL7 chir_05 CBD CHA CGD CAD negativ -CL7 chir_06 C3A C2A CMA C4A positiv -CL7 chir_07 NA C1A C4A MG positiv -CL7 chir_08 NB C1B MG C4B positiv -CL7 chir_09 ND MG C4D C1D positiv -CL7 chir_10 NC MG C1C C4C positiv +CL7 chir_1 C8 C7 C10 C9 negative +CL7 chir_2 C13 C12 C15 C14 negative +CL7 chir_3 C18 C17 C19 C20 both +CL7 chir_4 C2A C1A C3A CAA positive +CL7 chir_5 CBD CGD CAD CHA negative +CL7 chir_6 C3A C4A C2A CMA positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -CL7 plan-1 CGA 0.020 -CL7 plan-1 O1A 0.020 -CL7 plan-1 O2A 0.020 -CL7 plan-1 CBA 0.020 -CL7 plan-2 C2 0.020 -CL7 plan-2 C1 0.020 -CL7 plan-2 C3 0.020 -CL7 plan-2 H2 0.020 -CL7 plan-2 C5 0.020 -CL7 plan-2 C4 0.020 -CL7 plan-3 C1A 0.020 -CL7 plan-3 C2A 0.020 -CL7 plan-3 CHA 0.020 -CL7 plan-3 NA 0.020 -CL7 plan-4 CHA 0.020 -CL7 plan-4 C1A 0.020 -CL7 plan-4 CBD 0.020 -CL7 plan-4 C4D 0.020 -CL7 plan-4 CAD 0.020 -CL7 plan-4 ND 0.020 -CL7 plan-4 C3D 0.020 -CL7 plan-4 C1D 0.020 -CL7 plan-4 C2D 0.020 -CL7 plan-4 CHD 0.020 -CL7 plan-4 CMD 0.020 -CL7 plan-4 OBD 0.020 -CL7 plan-4 HHD 0.020 -CL7 plan-5 CGD 0.020 -CL7 plan-5 CBD 0.020 -CL7 plan-5 O2D 0.020 -CL7 plan-5 O1D 0.020 -CL7 plan-6 C4A 0.020 -CL7 plan-6 C3A 0.020 -CL7 plan-6 NA 0.020 -CL7 plan-6 CHB 0.020 -CL7 plan-6 HHB 0.020 -CL7 plan-7 CHB 0.020 -CL7 plan-7 C4A 0.020 -CL7 plan-7 C1B 0.020 -CL7 plan-7 HHB 0.020 -CL7 plan-8 C1B 0.020 -CL7 plan-8 CHB 0.020 -CL7 plan-8 NB 0.020 -CL7 plan-8 C2B 0.020 -CL7 plan-8 C3B 0.020 -CL7 plan-8 C4B 0.020 -CL7 plan-8 CMB 0.020 -CL7 plan-8 CAB 0.020 -CL7 plan-8 CHC 0.020 -CL7 plan-8 HHB 0.020 -CL7 plan-8 HAB 0.020 -CL7 plan-8 HHC 0.020 -CL7 plan-9 CAB 0.020 -CL7 plan-9 C3B 0.020 -CL7 plan-9 OBB 0.020 -CL7 plan-9 HAB 0.020 -CL7 plan-10 CHC 0.020 -CL7 plan-10 C4B 0.020 -CL7 plan-10 C1C 0.020 -CL7 plan-10 HHC 0.020 -CL7 plan-11 C1C 0.020 -CL7 plan-11 CHC 0.020 -CL7 plan-11 NC 0.020 -CL7 plan-11 C2C 0.020 -CL7 plan-11 C3C 0.020 -CL7 plan-11 C4C 0.020 -CL7 plan-11 CMC 0.020 -CL7 plan-11 CAC 0.020 -CL7 plan-11 CHD 0.020 -CL7 plan-11 HHC 0.020 -CL7 plan-11 HHD 0.020 -CL7 plan-12 CHD 0.020 -CL7 plan-12 C4C 0.020 -CL7 plan-12 C1D 0.020 -CL7 plan-12 HHD 0.020 +CL7 plan-16 MG 0.060 +CL7 plan-16 NA 0.060 +CL7 plan-16 C1A 0.060 +CL7 plan-16 C4A 0.060 +CL7 plan-17 MG 0.060 +CL7 plan-17 NB 0.060 +CL7 plan-17 C1B 0.060 +CL7 plan-17 C4B 0.060 +CL7 plan-18 MG 0.060 +CL7 plan-18 ND 0.060 +CL7 plan-18 C4D 0.060 +CL7 plan-18 C1D 0.060 +CL7 plan-19 MG 0.060 +CL7 plan-19 NC 0.060 +CL7 plan-19 C1C 0.060 +CL7 plan-19 C4C 0.060 +CL7 plan-1 C1B 0.020 +CL7 plan-1 C2B 0.020 +CL7 plan-1 C3B 0.020 +CL7 plan-1 C4B 0.020 +CL7 plan-1 CAB 0.020 +CL7 plan-1 CHB 0.020 +CL7 plan-1 CHC 0.020 +CL7 plan-1 CMB 0.020 +CL7 plan-1 NB 0.020 +CL7 plan-2 C1D 0.020 +CL7 plan-2 C2D 0.020 +CL7 plan-2 C3D 0.020 +CL7 plan-2 C4D 0.020 +CL7 plan-2 CAD 0.020 +CL7 plan-2 CHA 0.020 +CL7 plan-2 CHD 0.020 +CL7 plan-2 CMD 0.020 +CL7 plan-2 ND 0.020 +CL7 plan-3 C1C 0.020 +CL7 plan-3 C2C 0.020 +CL7 plan-3 C3C 0.020 +CL7 plan-3 C4C 0.020 +CL7 plan-3 CAC 0.020 +CL7 plan-3 CHC 0.020 +CL7 plan-3 CHD 0.020 +CL7 plan-3 CMC 0.020 +CL7 plan-3 NC 0.020 +CL7 plan-4 CBA 0.020 +CL7 plan-4 CGA 0.020 +CL7 plan-4 O1A 0.020 +CL7 plan-4 O2A 0.020 +CL7 plan-5 C1 0.020 +CL7 plan-5 C2 0.020 +CL7 plan-5 C3 0.020 +CL7 plan-5 H2 0.020 +CL7 plan-6 C2 0.020 +CL7 plan-6 C3 0.020 +CL7 plan-6 C4 0.020 +CL7 plan-6 C5 0.020 +CL7 plan-7 C1A 0.020 +CL7 plan-7 C2A 0.020 +CL7 plan-7 CHA 0.020 +CL7 plan-7 NA 0.020 +CL7 plan-8 C1A 0.020 +CL7 plan-8 C4D 0.020 +CL7 plan-8 CBD 0.020 +CL7 plan-8 CHA 0.020 +CL7 plan-9 CBD 0.020 +CL7 plan-9 CGD 0.020 +CL7 plan-9 O1D 0.020 +CL7 plan-9 O2D 0.020 +CL7 plan-10 C3A 0.020 +CL7 plan-10 C4A 0.020 +CL7 plan-10 CHB 0.020 +CL7 plan-10 NA 0.020 +CL7 plan-11 C1B 0.020 +CL7 plan-11 C4A 0.020 +CL7 plan-11 CHB 0.020 +CL7 plan-11 HHB 0.020 +CL7 plan-12 C3B 0.020 +CL7 plan-12 CAB 0.020 +CL7 plan-12 HAB 0.020 +CL7 plan-12 OBB 0.020 +CL7 plan-13 C1C 0.020 +CL7 plan-13 C4B 0.020 +CL7 plan-13 CHC 0.020 +CL7 plan-13 HHC 0.020 +CL7 plan-14 C1D 0.020 +CL7 plan-14 C4C 0.020 +CL7 plan-14 CHD 0.020 +CL7 plan-14 HHD 0.020 +CL7 plan-15 C3D 0.020 +CL7 plan-15 CAD 0.020 +CL7 plan-15 CBD 0.020 +CL7 plan-15 OBD 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CL7 ring-1 C2A NO +CL7 ring-1 C1A NO +CL7 ring-1 C3A NO +CL7 ring-1 C4A NO +CL7 ring-1 NA NO +CL7 ring-2 CHA NO +CL7 ring-2 CBD NO +CL7 ring-2 C4D NO +CL7 ring-2 C3D NO +CL7 ring-2 CAD NO +CL7 ring-3 C1B YES +CL7 ring-3 NB YES +CL7 ring-3 C2B YES +CL7 ring-3 C3B YES +CL7 ring-3 C4B YES +CL7 ring-4 ND YES +CL7 ring-4 C4D YES +CL7 ring-4 C1D YES +CL7 ring-4 C2D YES +CL7 ring-4 C3D YES +CL7 ring-5 C1C YES +CL7 ring-5 NC YES +CL7 ring-5 C2C YES +CL7 ring-5 C3C YES +CL7 ring-5 C4C YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CL7 acedrg 311 'dictionary generator' +CL7 'acedrg_database' 12 'data source' +CL7 rdkit 2019.09.1 'Chemoinformatics tool' +CL7 servalcat 0.4.93 'optimization tool' +CL7 metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CLA.cif b/c/CLA.cif index a7f3a804a..ed7723ff1 100644 --- a/c/CLA.cif +++ b/c/CLA.cif @@ -7,155 +7,156 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CLA CLA 'CHLOROPHYLL A ' NON-POLYMER 137 65 . +CLA CLA "CHLOROPHYLL A" NON-POLYMER 136 64 . data_comp_CLA loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CLA O1D O O -0.500 28.235 70.652 18.184 -CLA CGD C C 0.000 28.304 71.373 17.164 -CLA O2D O O2 -0.500 27.597 71.146 16.157 -CLA CED C CH3 0.000 26.507 70.120 15.984 -CLA HED3 H H 0.000 26.893 69.137 16.130 -CLA HED2 H H 0.000 25.725 70.284 16.690 -CLA HED1 H H 0.000 26.093 70.177 15.004 -CLA CBD C CH1 0.000 29.296 72.550 17.091 -CLA HBD H H 0.000 29.820 72.548 16.125 -CLA CAD C CR5 0.000 28.536 73.884 17.288 -CLA OBD O O 0.000 27.541 74.168 16.623 -CLA C3D C CR55 0.000 29.263 74.658 18.268 -CLA C2D C CR5 0.000 29.429 75.892 18.838 -CLA CMD C CH3 0.000 28.633 77.184 18.566 -CLA HMD3 H H 0.000 28.172 77.520 19.462 -CLA HMD2 H H 0.000 29.285 77.941 18.206 -CLA HMD1 H H 0.000 27.882 76.999 17.838 -CLA C1D C CR5 0.000 30.543 75.734 19.772 -CLA CHD C C1 0.000 31.077 76.711 20.624 -CLA HHD H H 0.000 30.682 77.709 20.534 -CLA C4D C CR55 0.000 30.259 73.785 18.824 -CLA ND N NT 0.000 30.991 74.430 19.778 -CLA MG MG MG 0.000 32.169 73.436 21.100 -CLA NC N NR5 1.000 32.707 75.299 21.862 -CLA C4C C CR5 0.000 32.085 76.504 21.588 -CLA C3C C CR5 0.000 32.651 77.512 22.444 -CLA CAC C CH2 0.000 32.318 79.048 22.410 -CLA HAC1 H H 0.000 31.844 79.296 21.458 -CLA HAC2 H H 0.000 33.241 79.622 22.516 -CLA CBC C CH3 0.000 31.374 79.387 23.551 -CLA HBC3 H H 0.000 30.479 78.829 23.448 -CLA HBC2 H H 0.000 31.834 79.147 24.475 -CLA HBC1 H H 0.000 31.148 80.422 23.528 -CLA C2C C CR5 0.000 33.573 76.903 23.240 -CLA CMC C CH3 0.000 34.428 77.567 24.361 -CLA HMC3 H H 0.000 34.249 77.084 25.291 -CLA HMC2 H H 0.000 35.462 77.489 24.126 -CLA HMC1 H H 0.000 34.174 78.595 24.454 -CLA C1C C CR5 0.000 33.651 75.526 22.843 -CLA CHC C C1 0.000 34.551 74.571 23.367 -CLA HHC H H 0.000 35.227 74.903 24.137 -CLA NB N NR5 0.000 33.880 72.640 21.984 -CLA C4B C CR5 0.000 34.640 73.223 22.970 -CLA C3B C CR5 0.000 35.546 72.203 23.514 -CLA CAB C C1 0.000 36.535 72.169 24.565 -CLA HAB H H 0.000 37.127 71.281 24.711 -CLA CBB C C2 0.000 36.727 73.246 25.372 -CLA HBB2 H H 0.000 37.470 73.221 26.162 -CLA HBB1 H H 0.000 36.140 74.149 25.240 -CLA C2B C CR5 0.000 35.354 71.069 22.782 -CLA CMB C CH3 0.000 36.011 69.724 22.917 -CLA HMB3 H H 0.000 35.277 68.994 23.136 -CLA HMB2 H H 0.000 36.496 69.476 22.009 -CLA HMB1 H H 0.000 36.722 69.756 23.701 -CLA C1B C CR5 0.000 34.338 71.345 21.801 -CLA CHB C C1 0.000 33.881 70.407 20.869 -CLA HHB H H 0.000 34.380 69.453 20.879 -CLA CHA C CR5 0.000 30.311 72.514 18.250 -CLA C1A C C 0.000 31.186 71.518 18.677 -CLA NA N N 1.000 32.069 71.687 19.759 -CLA C4A C C 0.000 32.858 70.551 19.925 -CLA C3A C CH1 0.000 32.428 69.486 18.951 -CLA H3A H H 0.000 33.288 69.104 18.384 -CLA CMA C CH3 0.000 31.740 68.352 19.731 -CLA HMA3 H H 0.000 30.951 68.750 20.316 -CLA HMA2 H H 0.000 31.348 67.639 19.052 -CLA HMA1 H H 0.000 32.444 67.879 20.367 -CLA C2A C CH1 0.000 31.431 70.184 18.024 -CLA H2A H H 0.000 30.493 69.612 18.001 -CLA CAA C CH2 0.000 32.015 70.264 16.604 -CLA HAA1 H H 0.000 33.013 70.699 16.691 -CLA HAA2 H H 0.000 31.374 70.937 16.030 -CLA CBA C CH2 0.000 32.107 68.901 15.885 -CLA HBA1 H H 0.000 32.822 68.276 16.424 -CLA HBA2 H H 0.000 32.469 69.072 14.869 -CLA CGA C C 0.000 30.752 68.199 15.833 -CLA O1A O O -0.500 29.772 68.788 15.326 -CLA O2A O O2 -0.500 30.563 67.073 16.343 -CLA C1 C CH2 0.000 29.150 66.541 16.532 -CLA H11 H H 0.000 29.164 65.456 16.656 -CLA H12 H H 0.000 28.527 66.800 15.673 -CLA C2 C C1 0.000 28.601 67.168 17.745 -CLA H2 H H 0.000 28.257 68.182 17.630 -CLA C3 C C 0.000 28.467 66.631 19.011 -CLA C4 C CH3 0.000 28.876 65.188 19.371 -CLA H43 H H 0.000 28.324 64.497 18.783 -CLA H42 H H 0.000 29.913 65.048 19.186 -CLA H41 H H 0.000 28.680 65.001 20.398 -CLA C5 C CH2 0.000 27.810 67.400 20.169 -CLA H51 H H 0.000 28.196 68.422 20.175 -CLA H52 H H 0.000 28.071 66.908 21.109 -CLA C6 C CH2 0.000 26.271 67.429 20.010 -CLA H61 H H 0.000 26.015 67.269 18.961 -CLA H62 H H 0.000 25.895 68.402 20.331 -CLA C7 C CH2 0.000 25.650 66.348 20.849 -CLA H71 H H 0.000 25.939 66.556 21.881 -CLA H72 H H 0.000 26.105 65.409 20.527 -CLA C8 C CH1 0.000 24.112 66.235 20.756 -CLA H8 H H 0.000 23.769 65.520 21.517 -CLA C9 C CH3 0.000 23.420 67.574 21.004 -CLA H93 H H 0.000 23.665 67.925 21.973 -CLA H92 H H 0.000 23.743 68.278 20.282 -CLA H91 H H 0.000 22.371 67.449 20.930 -CLA C10 C CH2 0.000 23.724 65.703 19.389 -CLA H101 H H 0.000 24.021 66.474 18.674 -CLA H102 H H 0.000 22.635 65.619 19.400 -CLA C11 C CH2 0.000 24.332 64.373 18.983 -CLA H111 H H 0.000 24.084 63.586 19.699 -CLA H112 H H 0.000 25.417 64.444 18.884 -CLA C12 C CH2 0.000 23.717 64.042 17.629 -CLA H121 H H 0.000 23.580 65.000 17.124 -CLA H122 H H 0.000 22.741 63.603 17.846 -CLA C13 C CH1 0.000 24.516 63.094 16.723 -CLA H13 H H 0.000 23.903 62.913 15.829 -CLA C14 C CH3 0.000 24.753 61.731 17.384 -CLA H143 H H 0.000 25.297 61.863 18.284 -CLA H142 H H 0.000 23.821 61.274 17.600 -CLA H141 H H 0.000 25.306 61.109 16.727 -CLA C15 C CH2 0.000 25.824 63.759 16.243 -CLA H151 H H 0.000 26.165 63.172 15.388 -CLA H152 H H 0.000 26.537 63.652 17.064 -CLA C16 C CH2 0.000 25.720 65.226 15.846 -CLA H161 H H 0.000 26.738 65.611 15.760 -CLA H162 H H 0.000 25.204 65.745 16.657 -CLA C17 C CH2 0.000 24.979 65.456 14.544 -CLA H171 H H 0.000 23.972 65.052 14.669 -CLA H172 H H 0.000 25.503 64.891 13.770 -CLA C18 C CH1 0.000 24.892 66.933 14.132 -CLA H18 H H 0.000 25.917 67.324 14.059 -CLA C20 C CH3 0.000 24.157 67.752 15.163 -CLA H203 H H 0.000 23.175 67.374 15.274 -CLA H202 H H 0.000 24.668 67.691 16.087 -CLA H201 H H 0.000 24.117 68.760 14.844 -CLA C19 C CH3 0.000 24.229 67.109 12.780 -CLA H193 H H 0.000 24.789 66.593 12.045 -CLA H192 H H 0.000 23.246 66.717 12.817 -CLA H191 H H 0.000 24.191 68.139 12.539 +CLA MG MG MG MG 2.00 72.782 131.119 77.104 +CLA CHA CHA C CR5 0 73.303 130.229 73.770 +CLA CHB CHB C C1 0 75.531 133.141 76.881 +CLA CHC CHC C C1 0 71.938 132.442 80.111 +CLA CHD CHD C C1 0 69.662 129.477 77.017 +CLA NA NA N NRD5 1 74.187 131.612 75.529 +CLA C1A C1A C CR5 0 74.257 131.127 74.233 +CLA C2A C2A C CH1 0 75.425 131.711 73.450 +CLA C3A C3A C CH1 0 76.325 132.218 74.625 +CLA C4A C4A C CR5 0 75.295 132.353 75.744 +CLA CMA CMA C CH3 0 77.477 131.268 74.977 +CLA CAA CAA C CH2 0 75.011 132.722 72.349 +CLA CBA CBA C CH2 0 74.443 134.079 72.790 +CLA CGA CGA C C 0 73.517 134.759 71.816 +CLA O1A O1A O O 0 72.358 135.022 72.046 +CLA O2A O2A O O 0 74.138 135.055 70.647 +CLA NB NB N NRD5 -1 73.607 132.612 78.328 +CLA C1B C1B C CR5 0 74.752 133.301 78.094 +CLA C2B C2B C CR5 0 75.017 134.132 79.179 +CLA C3B C3B C CR5 0 73.981 133.956 80.133 +CLA C4B C4B C CR5 0 73.131 132.996 79.578 +CLA CMB CMB C CH3 0 76.183 135.072 79.331 +CLA CAB CAB C C1 0 73.940 134.680 81.440 +CLA CBB CBB C C2 0 73.059 134.773 82.411 +CLA NC NC N NRD5 1 71.047 131.005 78.348 +CLA C1C C1C C CR5 0 70.966 131.564 79.585 +CLA C2C C2C C CR5 0 69.811 131.132 80.201 +CLA C3C C3C C CR5 0 69.170 130.289 79.334 +CLA C4C C4C C CR5 0 69.935 130.221 78.186 +CLA CMC CMC C CH3 0 69.333 131.501 81.583 +CLA CAC CAC C CH2 0 67.864 129.571 79.574 +CLA CBC CBC C CH3 0 66.659 130.352 79.068 +CLA ND ND N NRD5 -1 71.617 130.097 75.733 +CLA C1D C1D C CR5 0 70.426 129.404 75.853 +CLA C2D C2D C CR5 0 70.190 128.685 74.655 +CLA C3D C3D C CR55 0 71.289 128.960 73.803 +CLA C4D C4D C CR55 0 72.124 129.822 74.493 +CLA CMD CMD C CH3 0 69.045 127.791 74.307 +CLA CAD CAD C CR5 0 71.878 128.706 72.484 +CLA OBD OBD O O 0 71.453 128.066 71.533 +CLA CBD CBD C CH1 0 73.285 129.423 72.479 +CLA CGD CGD C C 0 74.355 128.344 72.438 +CLA O1D O1D O O 0 74.737 127.746 73.410 +CLA O2D O2D O O 0 74.794 128.136 71.184 +CLA CED CED C CH3 0 75.788 127.101 70.964 +CLA C1 C1 C CH2 0 73.534 135.829 69.572 +CLA C2 C2 C C1 0 72.557 135.035 68.754 +CLA C3 C3 C C 0 72.752 133.938 68.003 +CLA C4 C4 C CH3 0 74.078 133.237 67.787 +CLA C5 C5 C CH2 0 71.591 133.309 67.245 +CLA C6 C6 C CH2 0 70.330 132.910 68.039 +CLA C7 C7 C CH2 0 70.496 131.937 69.230 +CLA C8 C8 C CH1 0 69.504 132.145 70.427 +CLA C9 C9 C CH3 0 70.237 132.089 71.784 +CLA C10 C10 C CH2 0 68.246 131.219 70.413 +CLA C11 C11 C CH2 0 67.012 131.775 69.668 +CLA C12 C12 C CH2 0 66.056 130.758 68.996 +CLA C13 C13 C CH1 0 64.786 130.301 69.800 +CLA C14 C14 C CH3 0 63.662 131.371 69.751 +CLA C15 C15 C CH2 0 64.965 129.737 71.247 +CLA C16 C16 C CH2 0 65.727 128.398 71.378 +CLA C17 C17 C CH2 0 64.896 127.096 71.405 +CLA C18 C18 C CH1 0 65.500 125.893 72.187 +CLA C19 C19 C CH3 0 64.546 125.351 73.271 +CLA C20 C20 C CH3 0 65.996 124.758 71.269 +CLA HHB HHB H H 0 76.327 133.647 76.863 +CLA HHC HHC H H 0 71.797 132.677 81.013 +CLA HHD HHD H H 0 68.867 128.964 77.006 +CLA H2A H2A H H 0 75.883 130.968 72.978 +CLA H3A H3A H H 0 76.753 133.095 74.434 +CLA HMA1 HMA1 H H 0 77.996 131.640 75.714 +CLA HMA2 HMA2 H H 0 78.060 131.152 74.203 +CLA HMA3 HMA3 H H 0 77.121 130.400 75.244 +CLA HAA1 HAA1 H H 0 74.341 132.283 71.776 +CLA HAA2 HAA2 H H 0 75.802 132.892 71.787 +CLA HBA1 HBA1 H H 0 75.196 134.683 72.970 +CLA HBA2 HBA2 H H 0 73.960 133.963 73.636 +CLA HMB1 HMB1 H H 0 75.886 135.904 79.733 +CLA HMB2 HMB2 H H 0 76.572 135.268 78.465 +CLA HMB3 HMB3 H H 0 76.857 134.664 79.900 +CLA HAB HAB H H 0 74.713 135.179 81.649 +CLA HBB1 HBB1 H H 0 73.264 135.278 83.181 +CLA HBB2 HBB2 H H 0 72.217 134.360 82.334 +CLA HMC1 HMC1 H H 0 68.364 131.494 81.615 +CLA HMC2 HMC2 H H 0 69.641 132.391 81.815 +CLA HMC3 HMC3 H H 0 69.680 130.864 82.228 +CLA HAC1 HAC1 H H 0 67.752 129.400 80.537 +CLA HAC2 HAC2 H H 0 67.887 128.696 79.124 +CLA HBC1 HBC1 H H 0 65.845 129.845 79.242 +CLA HBC2 HBC2 H H 0 66.747 130.503 78.108 +CLA HBC3 HBC3 H H 0 66.610 131.211 79.527 +CLA HMD1 HMD1 H H 0 68.912 127.794 73.344 +CLA HMD2 HMD2 H H 0 68.239 128.110 74.745 +CLA HMD3 HMD3 H H 0 69.238 126.886 74.603 +CLA HBD HBD H H 0 73.398 130.034 71.702 +CLA HED1 HED1 H H 0 76.588 127.307 71.475 +CLA HED2 HED2 H H 0 76.008 127.061 70.019 +CLA HED3 HED3 H H 0 75.431 126.245 71.251 +CLA H11 H11 H H 0 74.247 136.164 68.985 +CLA H12 H12 H H 0 73.072 136.604 69.961 +CLA H2 H2 H H 0 71.684 135.394 68.769 +CLA H41 H41 H H 0 74.779 133.665 68.298 +CLA H42 H42 H H 0 74.313 133.267 66.847 +CLA H43 H43 H H 0 74.007 132.311 68.068 +CLA H51 H51 H H 0 71.910 132.507 66.785 +CLA H52 H52 H H 0 71.313 133.939 66.551 +CLA H61 H61 H H 0 69.702 132.507 67.401 +CLA H62 H62 H H 0 69.918 133.744 68.355 +CLA H71 H71 H H 0 71.416 132.012 69.566 +CLA H72 H72 H H 0 70.393 131.022 68.888 +CLA H8 H8 H H 0 69.149 133.070 70.346 +CLA H91 H91 H H 0 69.617 132.297 72.504 +CLA H92 H92 H H 0 70.962 132.737 71.794 +CLA H93 H93 H H 0 70.602 131.201 71.923 +CLA H101 H101 H H 0 67.975 131.037 71.340 +CLA H102 H102 H H 0 68.494 130.357 70.014 +CLA H111 H111 H H 0 67.323 132.393 68.970 +CLA H112 H112 H H 0 66.497 132.317 70.305 +CLA H121 H121 H H 0 66.571 129.954 68.769 +CLA H122 H122 H H 0 65.757 131.149 68.145 +CLA H13 H13 H H 0 64.455 129.522 69.276 +CLA H141 H141 H H 0 62.855 131.024 70.172 +CLA H142 H142 H H 0 63.464 131.599 68.826 +CLA H143 H143 H H 0 63.952 132.169 70.224 +CLA H151 H151 H H 0 64.076 129.624 71.651 +CLA H152 H152 H H 0 65.438 130.408 71.785 +CLA H161 H161 H H 0 66.256 128.446 72.205 +CLA H162 H162 H H 0 66.374 128.325 70.643 +CLA H171 H171 H H 0 64.743 126.822 70.474 +CLA H172 H172 H H 0 64.015 127.304 71.786 +CLA H18 H18 H H 0 66.302 126.221 72.671 +CLA H191 H191 H H 0 64.980 124.634 73.765 +CLA H192 H192 H H 0 63.735 125.010 72.854 +CLA H193 H193 H H 0 64.313 126.067 73.887 +CLA H201 H201 H H 0 66.659 125.108 70.650 +CLA H202 H202 H H 0 65.248 124.392 70.766 +CLA H203 H203 H H 0 66.401 124.054 71.805 loop_ _chem_comp_tree.comp_id @@ -163,307 +164,449 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -CLA O1D n/a CGD START -CLA CGD O1D CBD . -CLA O2D CGD CED . -CLA CED O2D HED1 . -CLA HED3 CED . . -CLA HED2 CED . . -CLA HED1 CED . . -CLA CBD CGD CHA . -CLA HBD CBD . . -CLA CAD CBD C3D . -CLA OBD CAD . . -CLA C3D CAD C4D . -CLA C2D C3D C1D . -CLA CMD C2D HMD1 . -CLA HMD3 CMD . . -CLA HMD2 CMD . . -CLA HMD1 CMD . . -CLA C1D C2D CHD . -CLA CHD C1D HHD . -CLA HHD CHD . . -CLA C4D C3D ND . -CLA ND C4D MG . -CLA MG ND NB . -CLA NC MG C4C . -CLA C4C NC C3C . -CLA C3C C4C C2C . -CLA CAC C3C CBC . -CLA HAC1 CAC . . -CLA HAC2 CAC . . -CLA CBC CAC HBC1 . -CLA HBC3 CBC . . -CLA HBC2 CBC . . -CLA HBC1 CBC . . -CLA C2C C3C C1C . -CLA CMC C2C HMC1 . -CLA HMC3 CMC . . -CLA HMC2 CMC . . -CLA HMC1 CMC . . -CLA C1C C2C CHC . -CLA CHC C1C HHC . -CLA HHC CHC . . -CLA NB MG C4B . -CLA C4B NB C3B . -CLA C3B C4B C2B . -CLA CAB C3B CBB . -CLA HAB CAB . . -CLA CBB CAB HBB1 . -CLA HBB2 CBB . . -CLA HBB1 CBB . . -CLA C2B C3B C1B . -CLA CMB C2B HMB1 . -CLA HMB3 CMB . . -CLA HMB2 CMB . . -CLA HMB1 CMB . . -CLA C1B C2B CHB . -CLA CHB C1B HHB . -CLA HHB CHB . . -CLA CHA CBD C1A . -CLA C1A CHA NA . -CLA NA C1A C4A . -CLA C4A NA C3A . -CLA C3A C4A C2A . -CLA H3A C3A . . -CLA CMA C3A HMA1 . -CLA HMA3 CMA . . -CLA HMA2 CMA . . -CLA HMA1 CMA . . -CLA C2A C3A CAA . -CLA H2A C2A . . -CLA CAA C2A CBA . -CLA HAA1 CAA . . -CLA HAA2 CAA . . -CLA CBA CAA CGA . -CLA HBA1 CBA . . -CLA HBA2 CBA . . -CLA CGA CBA O2A . -CLA O1A CGA . . -CLA O2A CGA C1 . -CLA C1 O2A C2 . -CLA H11 C1 . . -CLA H12 C1 . . -CLA C2 C1 C3 . -CLA H2 C2 . . -CLA C3 C2 C5 . -CLA C4 C3 H41 . -CLA H43 C4 . . -CLA H42 C4 . . -CLA H41 C4 . . -CLA C5 C3 C6 . -CLA H51 C5 . . -CLA H52 C5 . . -CLA C6 C5 C7 . -CLA H61 C6 . . -CLA H62 C6 . . -CLA C7 C6 C8 . -CLA H71 C7 . . -CLA H72 C7 . . -CLA C8 C7 C10 . -CLA H8 C8 . . -CLA C9 C8 H91 . -CLA H93 C9 . . -CLA H92 C9 . . -CLA H91 C9 . . -CLA C10 C8 C11 . -CLA H101 C10 . . -CLA H102 C10 . . -CLA C11 C10 C12 . -CLA H111 C11 . . -CLA H112 C11 . . -CLA C12 C11 C13 . -CLA H121 C12 . . -CLA H122 C12 . . -CLA C13 C12 C15 . -CLA H13 C13 . . -CLA C14 C13 H141 . -CLA H143 C14 . . -CLA H142 C14 . . -CLA H141 C14 . . -CLA C15 C13 C16 . -CLA H151 C15 . . -CLA H152 C15 . . -CLA C16 C15 C17 . -CLA H161 C16 . . -CLA H162 C16 . . -CLA C17 C16 C18 . -CLA H171 C17 . . -CLA H172 C17 . . -CLA C18 C17 C19 . -CLA H18 C18 . . -CLA C20 C18 H201 . -CLA H203 C20 . . -CLA H202 C20 . . -CLA H201 C20 . . -CLA C19 C18 H191 . -CLA H193 C19 . . -CLA H192 C19 . . -CLA H191 C19 . END -CLA MG NA . ADD -CLA CHA C4D . ADD -CLA CHB C4A . ADD -CLA CHC C4B . ADD -CLA CHD C4C . ADD -CLA C1A C2A . ADD -CLA NB C1B . ADD -CLA NC C1C . ADD -CLA ND C1D . ADD +CLA O1D n/a CGD START +CLA CGD O1D CBD . +CLA O2D CGD CED . +CLA CED O2D HED1 . +CLA HED3 CED . . +CLA HED2 CED . . +CLA HED1 CED . . +CLA CBD CGD CHA . +CLA HBD CBD . . +CLA CAD CBD C3D . +CLA OBD CAD . . +CLA C3D CAD C4D . +CLA C2D C3D C1D . +CLA CMD C2D HMD1 . +CLA HMD3 CMD . . +CLA HMD2 CMD . . +CLA HMD1 CMD . . +CLA C1D C2D CHD . +CLA CHD C1D HHD . +CLA HHD CHD . . +CLA C4D C3D ND . +CLA ND C4D MG . +CLA MG ND NB . +CLA NC MG C4C . +CLA C4C NC C3C . +CLA C3C C4C C2C . +CLA CAC C3C CBC . +CLA HAC1 CAC . . +CLA HAC2 CAC . . +CLA CBC CAC HBC1 . +CLA HBC3 CBC . . +CLA HBC2 CBC . . +CLA HBC1 CBC . . +CLA C2C C3C C1C . +CLA CMC C2C HMC1 . +CLA HMC3 CMC . . +CLA HMC2 CMC . . +CLA HMC1 CMC . . +CLA C1C C2C CHC . +CLA CHC C1C HHC . +CLA HHC CHC . . +CLA NB MG C4B . +CLA C4B NB C3B . +CLA C3B C4B C2B . +CLA CAB C3B CBB . +CLA HAB CAB . . +CLA CBB CAB HBB1 . +CLA HBB2 CBB . . +CLA HBB1 CBB . . +CLA C2B C3B C1B . +CLA CMB C2B HMB1 . +CLA HMB3 CMB . . +CLA HMB2 CMB . . +CLA HMB1 CMB . . +CLA C1B C2B CHB . +CLA CHB C1B HHB . +CLA HHB CHB . . +CLA CHA CBD C1A . +CLA C1A CHA NA . +CLA NA C1A C4A . +CLA C4A NA C3A . +CLA C3A C4A C2A . +CLA H3A C3A . . +CLA CMA C3A HMA1 . +CLA HMA3 CMA . . +CLA HMA2 CMA . . +CLA HMA1 CMA . . +CLA C2A C3A CAA . +CLA H2A C2A . . +CLA CAA C2A CBA . +CLA HAA1 CAA . . +CLA HAA2 CAA . . +CLA CBA CAA CGA . +CLA HBA1 CBA . . +CLA HBA2 CBA . . +CLA CGA CBA O2A . +CLA O1A CGA . . +CLA O2A CGA C1 . +CLA C1 O2A C2 . +CLA H11 C1 . . +CLA H12 C1 . . +CLA C2 C1 C3 . +CLA H2 C2 . . +CLA C3 C2 C5 . +CLA C4 C3 H41 . +CLA H43 C4 . . +CLA H42 C4 . . +CLA H41 C4 . . +CLA C5 C3 C6 . +CLA H51 C5 . . +CLA H52 C5 . . +CLA C6 C5 C7 . +CLA H61 C6 . . +CLA H62 C6 . . +CLA C7 C6 C8 . +CLA H71 C7 . . +CLA H72 C7 . . +CLA C8 C7 C10 . +CLA H8 C8 . . +CLA C9 C8 H91 . +CLA H93 C9 . . +CLA H92 C9 . . +CLA H91 C9 . . +CLA C10 C8 C11 . +CLA H101 C10 . . +CLA H102 C10 . . +CLA C11 C10 C12 . +CLA H111 C11 . . +CLA H112 C11 . . +CLA C12 C11 C13 . +CLA H121 C12 . . +CLA H122 C12 . . +CLA C13 C12 C15 . +CLA H13 C13 . . +CLA C14 C13 H141 . +CLA H143 C14 . . +CLA H142 C14 . . +CLA H141 C14 . . +CLA C15 C13 C16 . +CLA H151 C15 . . +CLA H152 C15 . . +CLA C16 C15 C17 . +CLA H161 C16 . . +CLA H162 C16 . . +CLA C17 C16 C18 . +CLA H171 C17 . . +CLA H172 C17 . . +CLA C18 C17 C19 . +CLA H18 C18 . . +CLA C20 C18 H201 . +CLA H203 C20 . . +CLA H202 C20 . . +CLA H201 C20 . . +CLA C19 C18 H191 . +CLA H193 C19 . . +CLA H192 C19 . . +CLA H191 C19 . END +CLA MG NA . ADD +CLA CHA C4D . ADD +CLA CHB C4A . ADD +CLA CHC C4B . ADD +CLA CHD C4C . ADD +CLA C1A C2A . ADD +CLA NB C1B . ADD +CLA NC C1C . ADD +CLA ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CLA CHA C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]CH){1|H<1>,1|O<1>,2|C<4>,3|C<3>} +CLA CHB C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +CLA CHC C(C[5a]C[5a]N[5a])2(H) +CLA CHD C(C[5a]C[5a]N[5a])2(H) +CLA NA N[5](C[5]C[5]2)(C[5]C[5]C){1|C<3>,2|H<1>,3|C<4>} +CLA C1A C[5](C[5]C[5,5a]C[5])(C[5]C[5]CH)(N[5]C[5]){1|C<4>,1|N<2>,2|H<1>,4|C<3>} +CLA C2A C[5](C[5]C[5]N[5])(C[5]C[5]CH)(CCHH)(H){1|C<4>,2|C<3>} +CLA C3A C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H){1|C<3>} +CLA C4A C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +CLA CMA C(C[5]C[5]2H)(H)3 +CLA CAA C(C[5]C[5]2H)(CCHH)(H)2 +CLA CBA C(CC[5]HH)(COO)(H)2 +CLA CGA C(CCHH)(OC)(O) +CLA O1A O(CCO) +CLA O2A O(CCHH)(CCO) +CLA NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +CLA C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){2|C<3>} +CLA C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +CLA C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +CLA C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CLA CMB C(C[5a]C[5a]2)(H)3 +CLA CAB C(C[5a]C[5a]2)(CHH)(H) +CLA CBB C(CC[5a]H)(H)2 +CLA NC N[5a](C[5a]C[5a]C)2{2|C<4>} +CLA C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CLA C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +CLA C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +CLA C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CLA CMC C(C[5a]C[5a]2)(H)3 +CLA CAC C(C[5a]C[5a]2)(CH3)(H)2 +CLA CBC C(CC[5a]HH)(H)3 +CLA ND N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +CLA C1D C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5a]H){2|C<3>} +CLA C2D C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} +CLA C3D C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){1|H<1>,3|C<3>} +CLA C4D C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a])(C[5]C[5]2){1|H<1>,1|N<2>,1|O<1>,2|C<3>,2|C<4>} +CLA CMD C(C[5a]C[5,5a]C[5a])(H)3 +CLA CAD C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(O){1|C<4>,1|N<2>,2|C<3>} +CLA OBD O(C[5]C[5,5a]C[5]) +CLA CBD C[5](C[5]C[5,5a]C[5])(C[5]C[5,5a]O)(COO)(H){1|C<3>,1|C<4>,2|N<2>} +CLA CGD C(C[5]C[5]2H)(OC)(O) +CLA O1D O(CC[5]O) +CLA O2D O(CC[5]O)(CH3) +CLA CED C(OC)(H)3 +CLA C1 C(CCH)(OC)(H)2 +CLA C2 C(CHHO)(CCC)(H) +CLA C3 C(CCHH)(CH3)(CCH) +CLA C4 C(CCC)(H)3 +CLA C5 C(CCHH)(CCC)(H)2 +CLA C6 C(CCHH)2(H)2 +CLA C7 C(CCCH)(CCHH)(H)2 +CLA C8 C(CCHH)2(CH3)(H) +CLA C9 C(CCCH)(H)3 +CLA C10 C(CCCH)(CCHH)(H)2 +CLA C11 C(CCHH)2(H)2 +CLA C12 C(CCCH)(CCHH)(H)2 +CLA C13 C(CCHH)2(CH3)(H) +CLA C14 C(CCCH)(H)3 +CLA C15 C(CCCH)(CCHH)(H)2 +CLA C16 C(CCHH)2(H)2 +CLA C17 C(CCCH)(CCHH)(H)2 +CLA C18 C(CCHH)(CH3)2(H) +CLA C19 C(CCCH)(H)3 +CLA C20 C(CCCH)(H)3 +CLA HHB H(CC[5a]C[5]) +CLA HHC H(CC[5a]2) +CLA HHD H(CC[5a]2) +CLA H2A H(C[5]C[5]2C) +CLA H3A H(C[5]C[5]2C) +CLA HMA1 H(CC[5]HH) +CLA HMA2 H(CC[5]HH) +CLA HMA3 H(CC[5]HH) +CLA HAA1 H(CC[5]CH) +CLA HAA2 H(CC[5]CH) +CLA HBA1 H(CCCH) +CLA HBA2 H(CCCH) +CLA HMB1 H(CC[5a]HH) +CLA HMB2 H(CC[5a]HH) +CLA HMB3 H(CC[5a]HH) +CLA HAB H(CC[5a]C) +CLA HBB1 H(CCH) +CLA HBB2 H(CCH) +CLA HMC1 H(CC[5a]HH) +CLA HMC2 H(CC[5a]HH) +CLA HMC3 H(CC[5a]HH) +CLA HAC1 H(CC[5a]CH) +CLA HAC2 H(CC[5a]CH) +CLA HBC1 H(CCHH) +CLA HBC2 H(CCHH) +CLA HBC3 H(CCHH) +CLA HMD1 H(CC[5a]HH) +CLA HMD2 H(CC[5a]HH) +CLA HMD3 H(CC[5a]HH) +CLA HBD H(C[5]C[5]2C) +CLA HED1 H(CHHO) +CLA HED2 H(CHHO) +CLA HED3 H(CHHO) +CLA H11 H(CCHO) +CLA H12 H(CCHO) +CLA H2 H(CCC) +CLA H41 H(CCHH) +CLA H42 H(CCHH) +CLA H43 H(CCHH) +CLA H51 H(CCCH) +CLA H52 H(CCCH) +CLA H61 H(CCCH) +CLA H62 H(CCCH) +CLA H71 H(CCCH) +CLA H72 H(CCCH) +CLA H8 H(CC3) +CLA H91 H(CCHH) +CLA H92 H(CCHH) +CLA H93 H(CCHH) +CLA H101 H(CCCH) +CLA H102 H(CCCH) +CLA H111 H(CCCH) +CLA H112 H(CCCH) +CLA H121 H(CCCH) +CLA H122 H(CCCH) +CLA H13 H(CC3) +CLA H141 H(CCHH) +CLA H142 H(CCHH) +CLA H143 H(CCHH) +CLA H151 H(CCCH) +CLA H152 H(CCCH) +CLA H161 H(CCCH) +CLA H162 H(CCCH) +CLA H171 H(CCCH) +CLA H172 H(CCCH) +CLA H18 H(CC3) +CLA H191 H(CCHH) +CLA H192 H(CCHH) +CLA H193 H(CCHH) +CLA H201 H(CCHH) +CLA H202 H(CCHH) +CLA H203 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CLA MG NA single 1.955 0.020 1.955 0.020 -CLA NB MG single 2.035 0.020 2.035 0.020 -CLA NC MG single 2.035 0.020 2.035 0.020 -CLA MG ND single 2.045 0.020 2.045 0.020 -CLA C1A CHA single 1.490 0.020 1.490 0.020 -CLA CHA C4D double 1.490 0.020 1.490 0.020 -CLA CHA CBD single 1.480 0.020 1.480 0.020 -CLA CHB C4A double 1.340 0.020 1.340 0.020 -CLA CHB C1B single 1.483 0.020 1.483 0.020 -CLA HHB CHB single 1.082 0.013 0.975 0.010 -CLA CHC C4B single 1.483 0.020 1.483 0.020 -CLA CHC C1C double 1.483 0.020 1.483 0.020 -CLA HHC CHC single 1.082 0.013 0.975 0.010 -CLA CHD C4C single 1.483 0.020 1.483 0.020 -CLA CHD C1D double 1.483 0.020 1.483 0.020 -CLA HHD CHD single 1.082 0.013 0.975 0.010 -CLA NA C1A double 1.260 0.020 1.260 0.020 -CLA C4A NA single 1.330 0.020 1.330 0.020 -CLA C1A C2A single 1.500 0.020 1.500 0.020 -CLA C2A C3A single 1.524 0.020 1.524 0.020 -CLA CAA C2A single 1.524 0.020 1.524 0.020 -CLA H2A C2A single 1.089 0.010 0.989 0.005 -CLA C3A C4A single 1.500 0.020 1.500 0.020 -CLA CMA C3A single 1.524 0.020 1.524 0.020 -CLA H3A C3A single 1.089 0.010 0.989 0.005 -CLA HMA1 CMA single 1.089 0.010 0.989 0.005 -CLA HMA2 CMA single 1.089 0.010 0.989 0.005 -CLA HMA3 CMA single 1.089 0.010 0.989 0.005 -CLA CBA CAA single 1.524 0.020 1.524 0.020 -CLA HAA1 CAA single 1.089 0.010 0.989 0.005 -CLA HAA2 CAA single 1.089 0.010 0.989 0.005 -CLA CGA CBA single 1.510 0.020 1.510 0.020 -CLA HBA1 CBA single 1.089 0.010 0.989 0.005 -CLA HBA2 CBA single 1.089 0.010 0.989 0.005 -CLA O1A CGA deloc 1.220 0.020 1.220 0.020 -CLA O2A CGA deloc 1.454 0.020 1.454 0.020 -CLA C1 O2A single 1.426 0.020 1.426 0.020 -CLA NB C1B single 1.337 0.020 1.337 0.020 -CLA C4B NB single 1.337 0.020 1.337 0.020 -CLA C1B C2B double 1.490 0.020 1.490 0.020 -CLA C2B C3B single 1.490 0.020 1.490 0.020 -CLA CMB C2B single 1.506 0.020 1.506 0.020 -CLA C3B C4B double 1.490 0.020 1.490 0.020 -CLA CAB C3B single 1.483 0.020 1.483 0.020 -CLA HMB1 CMB single 1.089 0.010 0.989 0.005 -CLA HMB2 CMB single 1.089 0.010 0.989 0.005 -CLA HMB3 CMB single 1.089 0.010 0.989 0.005 -CLA CBB CAB double 1.320 0.020 1.320 0.020 -CLA HAB CAB single 1.082 0.013 0.975 0.010 -CLA HBB1 CBB single 1.082 0.013 0.975 0.010 -CLA HBB2 CBB single 1.082 0.013 0.975 0.010 -CLA NC C1C single 1.337 0.020 1.337 0.020 -CLA C4C NC double 1.337 0.020 1.337 0.020 -CLA C1C C2C single 1.490 0.020 1.490 0.020 -CLA C2C C3C double 1.490 0.020 1.490 0.020 -CLA CMC C2C single 1.506 0.020 1.506 0.020 -CLA C3C C4C single 1.490 0.020 1.490 0.020 -CLA CAC C3C single 1.510 0.020 1.510 0.020 -CLA HMC1 CMC single 1.089 0.010 0.989 0.005 -CLA HMC2 CMC single 1.089 0.010 0.989 0.005 -CLA HMC3 CMC single 1.089 0.010 0.989 0.005 -CLA CBC CAC single 1.513 0.020 1.513 0.020 -CLA HAC1 CAC single 1.089 0.010 0.989 0.005 -CLA HAC2 CAC single 1.089 0.010 0.989 0.005 -CLA HBC1 CBC single 1.089 0.010 0.989 0.005 -CLA HBC2 CBC single 1.089 0.010 0.989 0.005 -CLA HBC3 CBC single 1.089 0.010 0.989 0.005 -CLA ND C1D single 1.455 0.020 1.455 0.020 -CLA ND C4D single 1.405 0.020 1.405 0.020 -CLA C1D C2D single 1.490 0.020 1.490 0.020 -CLA C2D C3D double 1.490 0.020 1.490 0.020 -CLA CMD C2D single 1.506 0.020 1.506 0.020 -CLA C4D C3D single 1.390 0.020 1.390 0.020 -CLA C3D CAD single 1.490 0.020 1.490 0.020 -CLA HMD1 CMD single 1.089 0.010 0.989 0.005 -CLA HMD2 CMD single 1.089 0.010 0.989 0.005 -CLA HMD3 CMD single 1.089 0.010 0.989 0.005 -CLA OBD CAD double 1.285 0.020 1.285 0.020 -CLA CAD CBD single 1.480 0.020 1.480 0.020 -CLA CBD CGD single 1.500 0.020 1.500 0.020 -CLA HBD CBD single 1.089 0.010 0.989 0.005 -CLA CGD O1D deloc 1.220 0.020 1.220 0.020 -CLA O2D CGD deloc 1.454 0.020 1.454 0.020 -CLA CED O2D single 1.426 0.020 1.426 0.020 -CLA HED1 CED single 1.089 0.010 0.989 0.005 -CLA HED2 CED single 1.089 0.010 0.989 0.005 -CLA HED3 CED single 1.089 0.010 0.989 0.005 -CLA C2 C1 single 1.510 0.020 1.510 0.020 -CLA H11 C1 single 1.089 0.010 0.989 0.005 -CLA H12 C1 single 1.089 0.010 0.989 0.005 -CLA C3 C2 double 1.340 0.020 1.340 0.020 -CLA H2 C2 single 1.082 0.013 0.975 0.010 -CLA C4 C3 single 1.500 0.020 1.500 0.020 -CLA C5 C3 single 1.510 0.020 1.510 0.020 -CLA H41 C4 single 1.089 0.010 0.989 0.005 -CLA H42 C4 single 1.089 0.010 0.989 0.005 -CLA H43 C4 single 1.089 0.010 0.989 0.005 -CLA C6 C5 single 1.524 0.020 1.524 0.020 -CLA H51 C5 single 1.089 0.010 0.989 0.005 -CLA H52 C5 single 1.089 0.010 0.989 0.005 -CLA C7 C6 single 1.524 0.020 1.524 0.020 -CLA H61 C6 single 1.089 0.010 0.989 0.005 -CLA H62 C6 single 1.089 0.010 0.989 0.005 -CLA C8 C7 single 1.524 0.020 1.524 0.020 -CLA H71 C7 single 1.089 0.010 0.989 0.005 -CLA H72 C7 single 1.089 0.010 0.989 0.005 -CLA C9 C8 single 1.524 0.020 1.524 0.020 -CLA C10 C8 single 1.524 0.020 1.524 0.020 -CLA H8 C8 single 1.089 0.010 0.989 0.005 -CLA H91 C9 single 1.089 0.010 0.989 0.005 -CLA H92 C9 single 1.089 0.010 0.989 0.005 -CLA H93 C9 single 1.089 0.010 0.989 0.005 -CLA C11 C10 single 1.524 0.020 1.524 0.020 -CLA H101 C10 single 1.089 0.010 0.989 0.005 -CLA H102 C10 single 1.089 0.010 0.989 0.005 -CLA C12 C11 single 1.524 0.020 1.524 0.020 -CLA H111 C11 single 1.089 0.010 0.989 0.005 -CLA H112 C11 single 1.089 0.010 0.989 0.005 -CLA C13 C12 single 1.524 0.020 1.524 0.020 -CLA H121 C12 single 1.089 0.010 0.989 0.005 -CLA H122 C12 single 1.089 0.010 0.989 0.005 -CLA C14 C13 single 1.524 0.020 1.524 0.020 -CLA C15 C13 single 1.524 0.020 1.524 0.020 -CLA H13 C13 single 1.089 0.010 0.989 0.005 -CLA H141 C14 single 1.089 0.010 0.989 0.005 -CLA H142 C14 single 1.089 0.010 0.989 0.005 -CLA H143 C14 single 1.089 0.010 0.989 0.005 -CLA C16 C15 single 1.524 0.020 1.524 0.020 -CLA H151 C15 single 1.089 0.010 0.989 0.005 -CLA H152 C15 single 1.089 0.010 0.989 0.005 -CLA C17 C16 single 1.524 0.020 1.524 0.020 -CLA H161 C16 single 1.089 0.010 0.989 0.005 -CLA H162 C16 single 1.089 0.010 0.989 0.005 -CLA C18 C17 single 1.524 0.020 1.524 0.020 -CLA H171 C17 single 1.089 0.010 0.989 0.005 -CLA H172 C17 single 1.089 0.010 0.989 0.005 -CLA C19 C18 single 1.524 0.020 1.524 0.020 -CLA C20 C18 single 1.524 0.020 1.524 0.020 -CLA H18 C18 single 1.089 0.010 0.989 0.005 -CLA H191 C19 single 1.089 0.010 0.989 0.005 -CLA H192 C19 single 1.089 0.010 0.989 0.005 -CLA H193 C19 single 1.089 0.010 0.989 0.005 -CLA H201 C20 single 1.089 0.010 0.989 0.005 -CLA H202 C20 single 1.089 0.010 0.989 0.005 -CLA H203 C20 single 1.089 0.010 0.989 0.005 +CLA MG NA SINGLE n 2.09 0.04 2.09 0.04 +CLA MG NB SINGLE n 2.09 0.04 2.09 0.04 +CLA MG NC SINGLE n 2.09 0.04 2.09 0.04 +CLA MG ND SINGLE n 2.09 0.04 2.09 0.04 +CLA CHA C1A SINGLE n 1.381 0.0127 1.381 0.0127 +CLA CHA C4D DOUBLE n 1.461 0.0200 1.461 0.0200 +CLA CHA CBD SINGLE n 1.518 0.0100 1.518 0.0100 +CLA CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +CLA CHB C1B SINGLE n 1.435 0.0190 1.435 0.0190 +CLA CHC C4B SINGLE n 1.407 0.0200 1.407 0.0200 +CLA CHC C1C DOUBLE n 1.393 0.0200 1.393 0.0200 +CLA CHD C4C SINGLE n 1.393 0.0200 1.393 0.0200 +CLA CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +CLA NA C1A DOUBLE n 1.369 0.0152 1.369 0.0152 +CLA NA C4A SINGLE n 1.349 0.0124 1.349 0.0124 +CLA C1A C2A SINGLE n 1.510 0.0135 1.510 0.0135 +CLA C2A C3A SINGLE n 1.558 0.0100 1.558 0.0100 +CLA C2A CAA SINGLE n 1.530 0.0133 1.530 0.0133 +CLA C3A C4A SINGLE n 1.522 0.0143 1.522 0.0143 +CLA C3A CMA SINGLE n 1.522 0.0172 1.522 0.0172 +CLA CAA CBA SINGLE n 1.526 0.0118 1.526 0.0118 +CLA CBA CGA SINGLE n 1.498 0.0167 1.498 0.0167 +CLA CGA O1A DOUBLE n 1.205 0.0181 1.205 0.0181 +CLA CGA O2A SINGLE n 1.343 0.0157 1.343 0.0157 +CLA O2A C1 SINGLE n 1.447 0.0143 1.447 0.0143 +CLA NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +CLA NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +CLA C1B C2B DOUBLE y 1.379 0.0175 1.379 0.0175 +CLA C2B C3B SINGLE y 1.401 0.0200 1.401 0.0200 +CLA C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +CLA C3B C4B DOUBLE y 1.388 0.0111 1.388 0.0111 +CLA C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +CLA CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +CLA NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +CLA NC C4C DOUBLE y 1.350 0.0200 1.350 0.0200 +CLA C1C C2C SINGLE y 1.361 0.0165 1.361 0.0165 +CLA C2C C3C DOUBLE y 1.361 0.0149 1.361 0.0149 +CLA C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +CLA C3C C4C SINGLE y 1.374 0.0147 1.374 0.0147 +CLA C3C CAC SINGLE n 1.502 0.0103 1.502 0.0103 +CLA CAC CBC SINGLE n 1.522 0.0170 1.522 0.0170 +CLA ND C1D SINGLE y 1.388 0.0200 1.388 0.0200 +CLA ND C4D SINGLE y 1.388 0.0200 1.388 0.0200 +CLA C1D C2D SINGLE y 1.403 0.0200 1.403 0.0200 +CLA C2D C3D DOUBLE y 1.421 0.0200 1.421 0.0200 +CLA C2D CMD SINGLE n 1.493 0.0100 1.493 0.0100 +CLA C3D C4D SINGLE y 1.395 0.0200 1.395 0.0200 +CLA C3D CAD SINGLE n 1.467 0.0164 1.467 0.0164 +CLA CAD OBD DOUBLE n 1.223 0.0100 1.223 0.0100 +CLA CAD CBD SINGLE n 1.579 0.0100 1.579 0.0100 +CLA CBD CGD SINGLE n 1.518 0.0100 1.518 0.0100 +CLA CGD O1D DOUBLE n 1.200 0.0109 1.200 0.0109 +CLA CGD O2D SINGLE n 1.331 0.0167 1.331 0.0167 +CLA O2D CED SINGLE n 1.449 0.0100 1.449 0.0100 +CLA C1 C2 SINGLE n 1.481 0.0200 1.481 0.0200 +CLA C2 C3 DOUBLE n 1.330 0.0100 1.330 0.0100 +CLA C3 C4 SINGLE n 1.506 0.0100 1.506 0.0100 +CLA C3 C5 SINGLE n 1.510 0.0101 1.510 0.0101 +CLA C5 C6 SINGLE n 1.515 0.0200 1.515 0.0200 +CLA C6 C7 SINGLE n 1.518 0.0200 1.518 0.0200 +CLA C7 C8 SINGLE n 1.516 0.0200 1.516 0.0200 +CLA C8 C9 SINGLE n 1.524 0.0200 1.524 0.0200 +CLA C8 C10 SINGLE n 1.516 0.0200 1.516 0.0200 +CLA C10 C11 SINGLE n 1.531 0.0135 1.531 0.0135 +CLA C11 C12 SINGLE n 1.531 0.0135 1.531 0.0135 +CLA C12 C13 SINGLE n 1.516 0.0200 1.516 0.0200 +CLA C13 C14 SINGLE n 1.524 0.0200 1.524 0.0200 +CLA C13 C15 SINGLE n 1.516 0.0200 1.516 0.0200 +CLA C15 C16 SINGLE n 1.531 0.0135 1.531 0.0135 +CLA C16 C17 SINGLE n 1.531 0.0135 1.531 0.0135 +CLA C17 C18 SINGLE n 1.508 0.0200 1.508 0.0200 +CLA C18 C19 SINGLE n 1.519 0.0200 1.519 0.0200 +CLA C18 C20 SINGLE n 1.519 0.0200 1.519 0.0200 +CLA CHB HHB SINGLE n 1.085 0.0150 0.944 0.0100 +CLA CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +CLA CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +CLA C2A H2A SINGLE n 1.092 0.0100 0.992 0.0161 +CLA C3A H3A SINGLE n 1.092 0.0100 0.994 0.0103 +CLA CMA HMA1 SINGLE n 1.092 0.0100 0.975 0.0200 +CLA CMA HMA2 SINGLE n 1.092 0.0100 0.975 0.0200 +CLA CMA HMA3 SINGLE n 1.092 0.0100 0.975 0.0200 +CLA CAA HAA1 SINGLE n 1.092 0.0100 0.985 0.0191 +CLA CAA HAA2 SINGLE n 1.092 0.0100 0.985 0.0191 +CLA CBA HBA1 SINGLE n 1.092 0.0100 0.981 0.0172 +CLA CBA HBA2 SINGLE n 1.092 0.0100 0.981 0.0172 +CLA CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +CLA CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +CLA CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +CLA CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +CLA CBB HBB1 SINGLE n 1.085 0.0150 0.943 0.0100 +CLA CBB HBB2 SINGLE n 1.085 0.0150 0.943 0.0100 +CLA CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +CLA CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +CLA CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +CLA CAC HAC1 SINGLE n 1.092 0.0100 0.985 0.0107 +CLA CAC HAC2 SINGLE n 1.092 0.0100 0.985 0.0107 +CLA CBC HBC1 SINGLE n 1.092 0.0100 0.975 0.0134 +CLA CBC HBC2 SINGLE n 1.092 0.0100 0.975 0.0134 +CLA CBC HBC3 SINGLE n 1.092 0.0100 0.975 0.0134 +CLA CMD HMD1 SINGLE n 1.092 0.0100 0.972 0.0113 +CLA CMD HMD2 SINGLE n 1.092 0.0100 0.972 0.0113 +CLA CMD HMD3 SINGLE n 1.092 0.0100 0.972 0.0113 +CLA CBD HBD SINGLE n 1.092 0.0100 0.995 0.0100 +CLA CED HED1 SINGLE n 1.092 0.0100 0.971 0.0163 +CLA CED HED2 SINGLE n 1.092 0.0100 0.971 0.0163 +CLA CED HED3 SINGLE n 1.092 0.0100 0.971 0.0163 +CLA C1 H11 SINGLE n 1.092 0.0100 0.982 0.0200 +CLA C1 H12 SINGLE n 1.092 0.0100 0.982 0.0200 +CLA C2 H2 SINGLE n 1.085 0.0150 0.943 0.0155 +CLA C4 H41 SINGLE n 1.092 0.0100 0.969 0.0191 +CLA C4 H42 SINGLE n 1.092 0.0100 0.969 0.0191 +CLA C4 H43 SINGLE n 1.092 0.0100 0.969 0.0191 +CLA C5 H51 SINGLE n 1.092 0.0100 0.977 0.0121 +CLA C5 H52 SINGLE n 1.092 0.0100 0.977 0.0121 +CLA C6 H61 SINGLE n 1.092 0.0100 0.982 0.0161 +CLA C6 H62 SINGLE n 1.092 0.0100 0.982 0.0161 +CLA C7 H71 SINGLE n 1.092 0.0100 0.982 0.0111 +CLA C7 H72 SINGLE n 1.092 0.0100 0.982 0.0111 +CLA C8 H8 SINGLE n 1.092 0.0100 0.994 0.0103 +CLA C9 H91 SINGLE n 1.092 0.0100 0.972 0.0156 +CLA C9 H92 SINGLE n 1.092 0.0100 0.972 0.0156 +CLA C9 H93 SINGLE n 1.092 0.0100 0.972 0.0156 +CLA C10 H101 SINGLE n 1.092 0.0100 0.982 0.0111 +CLA C10 H102 SINGLE n 1.092 0.0100 0.982 0.0111 +CLA C11 H111 SINGLE n 1.092 0.0100 0.982 0.0163 +CLA C11 H112 SINGLE n 1.092 0.0100 0.982 0.0163 +CLA C12 H121 SINGLE n 1.092 0.0100 0.982 0.0111 +CLA C12 H122 SINGLE n 1.092 0.0100 0.982 0.0111 +CLA C13 H13 SINGLE n 1.092 0.0100 0.994 0.0103 +CLA C14 H141 SINGLE n 1.092 0.0100 0.972 0.0156 +CLA C14 H142 SINGLE n 1.092 0.0100 0.972 0.0156 +CLA C14 H143 SINGLE n 1.092 0.0100 0.972 0.0156 +CLA C15 H151 SINGLE n 1.092 0.0100 0.982 0.0111 +CLA C15 H152 SINGLE n 1.092 0.0100 0.982 0.0111 +CLA C16 H161 SINGLE n 1.092 0.0100 0.982 0.0163 +CLA C16 H162 SINGLE n 1.092 0.0100 0.982 0.0163 +CLA C17 H171 SINGLE n 1.092 0.0100 0.982 0.0111 +CLA C17 H172 SINGLE n 1.092 0.0100 0.982 0.0111 +CLA C18 H18 SINGLE n 1.092 0.0100 0.992 0.0164 +CLA C19 H191 SINGLE n 1.092 0.0100 0.972 0.0156 +CLA C19 H192 SINGLE n 1.092 0.0100 0.972 0.0156 +CLA C19 H193 SINGLE n 1.092 0.0100 0.972 0.0156 +CLA C20 H201 SINGLE n 1.092 0.0100 0.972 0.0156 +CLA C20 H202 SINGLE n 1.092 0.0100 0.972 0.0156 +CLA C20 H203 SINGLE n 1.092 0.0100 0.972 0.0156 loop_ _chem_comp_angle.comp_id @@ -472,281 +615,281 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CLA O1D CGD O2D 119.000 3.000 -CLA O1D CGD CBD 120.500 3.000 -CLA O2D CGD CBD 120.000 3.000 -CLA CGD O2D CED 120.000 3.000 -CLA O2D CED HED3 109.470 3.000 -CLA O2D CED HED2 109.470 3.000 -CLA O2D CED HED1 109.470 3.000 -CLA HED3 CED HED2 109.470 3.000 -CLA HED3 CED HED1 109.470 3.000 -CLA HED2 CED HED1 109.470 3.000 -CLA CGD CBD HBD 108.810 3.000 -CLA CGD CBD CAD 109.500 3.000 -CLA CGD CBD CHA 109.500 3.000 -CLA HBD CBD CAD 109.470 3.000 -CLA HBD CBD CHA 109.470 3.000 -CLA CAD CBD CHA 109.500 3.000 -CLA CBD CAD OBD 108.000 3.000 -CLA CBD CAD C3D 108.000 3.000 -CLA OBD CAD C3D 108.000 3.000 -CLA CAD C3D C2D 108.000 3.000 -CLA CAD C3D C4D 108.000 3.000 -CLA C2D C3D C4D 108.000 3.000 -CLA C3D C2D CMD 108.000 3.000 -CLA C3D C2D C1D 108.000 3.000 -CLA CMD C2D C1D 126.000 3.000 -CLA C2D CMD HMD3 109.470 3.000 -CLA C2D CMD HMD2 109.470 3.000 -CLA C2D CMD HMD1 109.470 3.000 -CLA HMD3 CMD HMD2 109.470 3.000 -CLA HMD3 CMD HMD1 109.470 3.000 -CLA HMD2 CMD HMD1 109.470 3.000 -CLA C2D C1D CHD 117.000 3.000 -CLA C2D C1D ND 108.000 3.000 -CLA CHD C1D ND 108.000 3.000 -CLA C1D CHD HHD 120.000 3.000 -CLA C1D CHD C4C 120.000 3.000 -CLA HHD CHD C4C 120.000 3.000 -CLA C3D C4D ND 108.000 3.000 -CLA C3D C4D CHA 108.000 3.000 -CLA ND C4D CHA 108.000 3.000 -CLA C4D ND MG 109.500 3.000 -CLA C4D ND C1D 109.500 3.000 -CLA MG ND C1D 109.500 3.000 -CLA ND MG NC 90.000 3.000 -CLA ND MG NB 90.000 3.000 -CLA ND MG NA 90.000 3.000 -CLA NC MG NB 90.000 3.000 -CLA NC MG NA 90.000 3.000 -CLA NB MG NA 90.000 3.000 -CLA MG NC C4C 126.000 3.000 -CLA MG NC C1C 126.000 3.000 -CLA C4C NC C1C 108.000 3.000 -CLA NC C4C C3C 108.000 3.000 -CLA NC C4C CHD 108.000 3.000 -CLA C3C C4C CHD 117.000 3.000 -CLA C4C C3C CAC 126.000 3.000 -CLA C4C C3C C2C 108.000 3.000 -CLA CAC C3C C2C 126.000 3.000 -CLA C3C CAC HAC1 109.470 3.000 -CLA C3C CAC HAC2 109.470 3.000 -CLA C3C CAC CBC 109.470 3.000 -CLA HAC1 CAC HAC2 107.900 3.000 -CLA HAC1 CAC CBC 109.470 3.000 -CLA HAC2 CAC CBC 109.470 3.000 -CLA CAC CBC HBC3 109.470 3.000 -CLA CAC CBC HBC2 109.470 3.000 -CLA CAC CBC HBC1 109.470 3.000 -CLA HBC3 CBC HBC2 109.470 3.000 -CLA HBC3 CBC HBC1 109.470 3.000 -CLA HBC2 CBC HBC1 109.470 3.000 -CLA C3C C2C CMC 126.000 3.000 -CLA C3C C2C C1C 108.000 3.000 -CLA CMC C2C C1C 126.000 3.000 -CLA C2C CMC HMC3 109.470 3.000 -CLA C2C CMC HMC2 109.470 3.000 -CLA C2C CMC HMC1 109.470 3.000 -CLA HMC3 CMC HMC2 109.470 3.000 -CLA HMC3 CMC HMC1 109.470 3.000 -CLA HMC2 CMC HMC1 109.470 3.000 -CLA C2C C1C CHC 117.000 3.000 -CLA C2C C1C NC 108.000 3.000 -CLA CHC C1C NC 108.000 3.000 -CLA C1C CHC HHC 120.000 3.000 -CLA C1C CHC C4B 120.000 3.000 -CLA HHC CHC C4B 120.000 3.000 -CLA MG NB C4B 126.000 3.000 -CLA MG NB C1B 126.000 3.000 -CLA C4B NB C1B 108.000 3.000 -CLA NB C4B C3B 108.000 3.000 -CLA NB C4B CHC 108.000 3.000 -CLA C3B C4B CHC 117.000 3.000 -CLA C4B C3B CAB 117.000 3.000 -CLA C4B C3B C2B 108.000 3.000 -CLA CAB C3B C2B 117.000 3.000 -CLA C3B CAB HAB 120.000 3.000 -CLA C3B CAB CBB 120.000 3.000 -CLA HAB CAB CBB 120.000 3.000 -CLA CAB CBB HBB2 120.000 3.000 -CLA CAB CBB HBB1 120.000 3.000 -CLA HBB2 CBB HBB1 120.000 3.000 -CLA C3B C2B CMB 126.000 3.000 -CLA C3B C2B C1B 108.000 3.000 -CLA CMB C2B C1B 126.000 3.000 -CLA C2B CMB HMB3 109.470 3.000 -CLA C2B CMB HMB2 109.470 3.000 -CLA C2B CMB HMB1 109.470 3.000 -CLA HMB3 CMB HMB2 109.470 3.000 -CLA HMB3 CMB HMB1 109.470 3.000 -CLA HMB2 CMB HMB1 109.470 3.000 -CLA C2B C1B CHB 117.000 3.000 -CLA C2B C1B NB 108.000 3.000 -CLA CHB C1B NB 108.000 3.000 -CLA C1B CHB HHB 120.000 3.000 -CLA C1B CHB C4A 120.000 3.000 -CLA HHB CHB C4A 120.000 3.000 -CLA CBD CHA C1A 108.000 3.000 -CLA CBD CHA C4D 108.000 3.000 -CLA C1A CHA C4D 108.000 3.000 -CLA CHA C1A NA 120.000 3.000 -CLA CHA C1A C2A 120.000 3.000 -CLA NA C1A C2A 116.500 3.000 -CLA C1A NA C4A 120.000 3.000 -CLA C1A NA MG 120.000 3.000 -CLA C4A NA MG 120.000 3.000 -CLA NA C4A C3A 116.500 3.000 -CLA NA C4A CHB 116.500 3.000 -CLA C3A C4A CHB 120.000 3.000 -CLA C4A C3A H3A 108.810 3.000 -CLA C4A C3A CMA 109.470 3.000 -CLA C4A C3A C2A 109.470 3.000 -CLA H3A C3A CMA 108.340 3.000 -CLA H3A C3A C2A 108.340 3.000 -CLA CMA C3A C2A 111.000 3.000 -CLA C3A CMA HMA3 109.470 3.000 -CLA C3A CMA HMA2 109.470 3.000 -CLA C3A CMA HMA1 109.470 3.000 -CLA HMA3 CMA HMA2 109.470 3.000 -CLA HMA3 CMA HMA1 109.470 3.000 -CLA HMA2 CMA HMA1 109.470 3.000 -CLA C3A C2A H2A 108.340 3.000 -CLA C3A C2A CAA 111.000 3.000 -CLA C3A C2A C1A 109.470 3.000 -CLA H2A C2A CAA 108.340 3.000 -CLA H2A C2A C1A 108.810 3.000 -CLA CAA C2A C1A 109.470 3.000 -CLA C2A CAA HAA1 109.470 3.000 -CLA C2A CAA HAA2 109.470 3.000 -CLA C2A CAA CBA 111.000 3.000 -CLA HAA1 CAA HAA2 107.900 3.000 -CLA HAA1 CAA CBA 109.470 3.000 -CLA HAA2 CAA CBA 109.470 3.000 -CLA CAA CBA HBA1 109.470 3.000 -CLA CAA CBA HBA2 109.470 3.000 -CLA CAA CBA CGA 109.470 3.000 -CLA HBA1 CBA HBA2 107.900 3.000 -CLA HBA1 CBA CGA 109.470 3.000 -CLA HBA2 CBA CGA 109.470 3.000 -CLA CBA CGA O1A 120.500 3.000 -CLA CBA CGA O2A 120.000 3.000 -CLA O1A CGA O2A 119.000 3.000 -CLA CGA O2A C1 120.000 3.000 -CLA O2A C1 H11 109.470 3.000 -CLA O2A C1 H12 109.470 3.000 -CLA O2A C1 C2 109.500 3.000 -CLA H11 C1 H12 107.900 3.000 -CLA H11 C1 C2 109.470 3.000 -CLA H12 C1 C2 109.470 3.000 -CLA C1 C2 H2 120.000 3.000 -CLA C1 C2 C3 120.500 3.000 -CLA H2 C2 C3 120.000 3.000 -CLA C2 C3 C4 120.000 3.000 -CLA C2 C3 C5 120.000 3.000 -CLA C4 C3 C5 120.000 3.000 -CLA C3 C4 H43 109.470 3.000 -CLA C3 C4 H42 109.470 3.000 -CLA C3 C4 H41 109.470 3.000 -CLA H43 C4 H42 109.470 3.000 -CLA H43 C4 H41 109.470 3.000 -CLA H42 C4 H41 109.470 3.000 -CLA C3 C5 H51 109.470 3.000 -CLA C3 C5 H52 109.470 3.000 -CLA C3 C5 C6 109.470 3.000 -CLA H51 C5 H52 107.900 3.000 -CLA H51 C5 C6 109.470 3.000 -CLA H52 C5 C6 109.470 3.000 -CLA C5 C6 H61 109.470 3.000 -CLA C5 C6 H62 109.470 3.000 -CLA C5 C6 C7 111.000 3.000 -CLA H61 C6 H62 107.900 3.000 -CLA H61 C6 C7 109.470 3.000 -CLA H62 C6 C7 109.470 3.000 -CLA C6 C7 H71 109.470 3.000 -CLA C6 C7 H72 109.470 3.000 -CLA C6 C7 C8 111.000 3.000 -CLA H71 C7 H72 107.900 3.000 -CLA H71 C7 C8 109.470 3.000 -CLA H72 C7 C8 109.470 3.000 -CLA C7 C8 H8 108.340 3.000 -CLA C7 C8 C9 111.000 3.000 -CLA C7 C8 C10 109.470 3.000 -CLA H8 C8 C9 108.340 3.000 -CLA H8 C8 C10 108.340 3.000 -CLA C9 C8 C10 111.000 3.000 -CLA C8 C9 H93 109.470 3.000 -CLA C8 C9 H92 109.470 3.000 -CLA C8 C9 H91 109.470 3.000 -CLA H93 C9 H92 109.470 3.000 -CLA H93 C9 H91 109.470 3.000 -CLA H92 C9 H91 109.470 3.000 -CLA C8 C10 H101 109.470 3.000 -CLA C8 C10 H102 109.470 3.000 -CLA C8 C10 C11 111.000 3.000 -CLA H101 C10 H102 107.900 3.000 -CLA H101 C10 C11 109.470 3.000 -CLA H102 C10 C11 109.470 3.000 -CLA C10 C11 H111 109.470 3.000 -CLA C10 C11 H112 109.470 3.000 -CLA C10 C11 C12 111.000 3.000 -CLA H111 C11 H112 107.900 3.000 -CLA H111 C11 C12 109.470 3.000 -CLA H112 C11 C12 109.470 3.000 -CLA C11 C12 H121 109.470 3.000 -CLA C11 C12 H122 109.470 3.000 -CLA C11 C12 C13 111.000 3.000 -CLA H121 C12 H122 107.900 3.000 -CLA H121 C12 C13 109.470 3.000 -CLA H122 C12 C13 109.470 3.000 -CLA C12 C13 H13 108.340 3.000 -CLA C12 C13 C14 111.000 3.000 -CLA C12 C13 C15 109.470 3.000 -CLA H13 C13 C14 108.340 3.000 -CLA H13 C13 C15 108.340 3.000 -CLA C14 C13 C15 111.000 3.000 -CLA C13 C14 H143 109.470 3.000 -CLA C13 C14 H142 109.470 3.000 -CLA C13 C14 H141 109.470 3.000 -CLA H143 C14 H142 109.470 3.000 -CLA H143 C14 H141 109.470 3.000 -CLA H142 C14 H141 109.470 3.000 -CLA C13 C15 H151 109.470 3.000 -CLA C13 C15 H152 109.470 3.000 -CLA C13 C15 C16 111.000 3.000 -CLA H151 C15 H152 107.900 3.000 -CLA H151 C15 C16 109.470 3.000 -CLA H152 C15 C16 109.470 3.000 -CLA C15 C16 H161 109.470 3.000 -CLA C15 C16 H162 109.470 3.000 -CLA C15 C16 C17 111.000 3.000 -CLA H161 C16 H162 107.900 3.000 -CLA H161 C16 C17 109.470 3.000 -CLA H162 C16 C17 109.470 3.000 -CLA C16 C17 H171 109.470 3.000 -CLA C16 C17 H172 109.470 3.000 -CLA C16 C17 C18 111.000 3.000 -CLA H171 C17 H172 107.900 3.000 -CLA H171 C17 C18 109.470 3.000 -CLA H172 C17 C18 109.470 3.000 -CLA C17 C18 H18 108.340 3.000 -CLA C17 C18 C20 111.000 3.000 -CLA C17 C18 C19 111.000 3.000 -CLA H18 C18 C20 108.340 3.000 -CLA H18 C18 C19 108.340 3.000 -CLA C20 C18 C19 111.000 3.000 -CLA C18 C20 H203 109.470 3.000 -CLA C18 C20 H202 109.470 3.000 -CLA C18 C20 H201 109.470 3.000 -CLA H203 C20 H202 109.470 3.000 -CLA H203 C20 H201 109.470 3.000 -CLA H202 C20 H201 109.470 3.000 -CLA C18 C19 H193 109.470 3.000 -CLA C18 C19 H192 109.470 3.000 -CLA C18 C19 H191 109.470 3.000 -CLA H193 C19 H192 109.470 3.000 -CLA H193 C19 H191 109.470 3.000 -CLA H192 C19 H191 109.470 3.000 +CLA MG NA C1A 125.9545 5.0 +CLA MG NA C4A 125.9545 5.0 +CLA MG NB C1B 127.1020 5.0 +CLA MG NB C4B 127.1020 5.0 +CLA MG NC C1C 127.3755 5.0 +CLA MG NC C4C 127.3755 5.0 +CLA MG ND C1D 126.8340 5.0 +CLA MG ND C4D 126.8340 5.0 +CLA C1A CHA C4D 128.223 3.00 +CLA C1A CHA CBD 126.054 1.50 +CLA C4D CHA CBD 105.724 1.50 +CLA C4A CHB C1B 126.280 3.00 +CLA C4A CHB HHB 116.721 1.50 +CLA C1B CHB HHB 116.999 3.00 +CLA C4B CHC C1C 124.237 3.00 +CLA C4B CHC HHC 117.882 3.00 +CLA C1C CHC HHC 117.882 3.00 +CLA C4C CHD C1D 124.237 3.00 +CLA C4C CHD HHD 117.882 3.00 +CLA C1D CHD HHD 117.882 3.00 +CLA C1A NA C4A 108.091 1.50 +CLA CHA C1A NA 120.852 1.50 +CLA CHA C1A C2A 125.976 1.50 +CLA NA C1A C2A 113.172 1.50 +CLA C1A C2A C3A 101.706 1.50 +CLA C1A C2A CAA 112.476 3.00 +CLA C1A C2A H2A 110.823 3.00 +CLA C3A C2A CAA 112.326 3.00 +CLA C3A C2A H2A 110.493 3.00 +CLA CAA C2A H2A 108.352 2.14 +CLA C2A C3A C4A 101.953 1.50 +CLA C2A C3A CMA 112.414 1.50 +CLA C2A C3A H3A 110.907 3.00 +CLA C4A C3A CMA 112.951 1.50 +CLA C4A C3A H3A 110.632 3.00 +CLA CMA C3A H3A 106.927 3.00 +CLA CHB C4A NA 124.242 1.50 +CLA CHB C4A C3A 122.183 2.05 +CLA NA C4A C3A 113.574 1.50 +CLA C3A CMA HMA1 109.886 1.50 +CLA C3A CMA HMA2 109.886 1.50 +CLA C3A CMA HMA3 109.886 1.50 +CLA HMA1 CMA HMA2 109.374 2.18 +CLA HMA1 CMA HMA3 109.374 2.18 +CLA HMA2 CMA HMA3 109.374 2.18 +CLA C2A CAA CBA 114.776 1.50 +CLA C2A CAA HAA1 108.647 1.50 +CLA C2A CAA HAA2 108.647 1.50 +CLA CBA CAA HAA1 108.901 1.50 +CLA CBA CAA HAA2 108.901 1.50 +CLA HAA1 CAA HAA2 107.711 1.50 +CLA CAA CBA CGA 112.753 3.00 +CLA CAA CBA HBA1 108.907 1.50 +CLA CAA CBA HBA2 108.907 1.50 +CLA CGA CBA HBA1 108.908 1.50 +CLA CGA CBA HBA2 108.908 1.50 +CLA HBA1 CBA HBA2 107.539 1.50 +CLA CBA CGA O1A 125.336 1.50 +CLA CBA CGA O2A 111.652 1.50 +CLA O1A CGA O2A 123.012 1.56 +CLA CGA O2A C1 116.186 3.00 +CLA C1B NB C4B 105.796 3.00 +CLA CHB C1B NB 122.477 3.00 +CLA CHB C1B C2B 128.232 3.00 +CLA NB C1B C2B 109.291 1.50 +CLA C1B C2B C3B 108.186 3.00 +CLA C1B C2B CMB 126.778 1.50 +CLA C3B C2B CMB 125.036 3.00 +CLA C2B C3B C4B 107.432 3.00 +CLA C2B C3B CAB 125.770 3.00 +CLA C4B C3B CAB 126.798 3.00 +CLA CHC C4B NB 121.757 3.00 +CLA CHC C4B C3B 128.949 3.00 +CLA NB C4B C3B 109.294 2.29 +CLA C2B CMB HMB1 109.572 1.50 +CLA C2B CMB HMB2 109.572 1.50 +CLA C2B CMB HMB3 109.572 1.50 +CLA HMB1 CMB HMB2 109.322 1.87 +CLA HMB1 CMB HMB3 109.322 1.87 +CLA HMB2 CMB HMB3 109.322 1.87 +CLA C3B CAB CBB 127.109 3.00 +CLA C3B CAB HAB 116.019 1.61 +CLA CBB CAB HAB 116.872 2.59 +CLA CAB CBB HBB1 119.970 1.50 +CLA CAB CBB HBB2 119.970 1.50 +CLA HBB1 CBB HBB2 120.061 1.50 +CLA C1C NC C4C 105.249 3.00 +CLA CHC C1C NC 122.751 3.00 +CLA CHC C1C C2C 128.506 3.00 +CLA NC C1C C2C 108.743 1.50 +CLA C1C C2C C3C 108.632 3.00 +CLA C1C C2C CMC 126.624 1.50 +CLA C3C C2C CMC 124.744 3.00 +CLA C2C C3C C4C 108.632 3.00 +CLA C2C C3C CAC 125.891 1.50 +CLA C4C C3C CAC 125.476 3.00 +CLA CHD C4C NC 122.751 3.00 +CLA CHD C4C C3C 128.506 3.00 +CLA NC C4C C3C 108.743 1.50 +CLA C2C CMC HMC1 109.572 1.50 +CLA C2C CMC HMC2 109.572 1.50 +CLA C2C CMC HMC3 109.572 1.50 +CLA HMC1 CMC HMC2 109.322 1.87 +CLA HMC1 CMC HMC3 109.322 1.87 +CLA HMC2 CMC HMC3 109.322 1.87 +CLA C3C CAC CBC 112.705 1.50 +CLA C3C CAC HAC1 109.068 1.50 +CLA C3C CAC HAC2 109.068 1.50 +CLA CBC CAC HAC1 108.996 1.50 +CLA CBC CAC HAC2 108.996 1.50 +CLA HAC1 CAC HAC2 107.849 1.50 +CLA CAC CBC HBC1 109.532 1.50 +CLA CAC CBC HBC2 109.532 1.50 +CLA CAC CBC HBC3 109.532 1.50 +CLA HBC1 CBC HBC2 109.323 2.47 +CLA HBC1 CBC HBC3 109.323 2.47 +CLA HBC2 CBC HBC3 109.323 2.47 +CLA C1D ND C4D 106.332 3.00 +CLA CHD C1D ND 122.578 3.00 +CLA CHD C1D C2D 128.332 3.00 +CLA ND C1D C2D 109.090 1.50 +CLA C1D C2D C3D 107.688 3.00 +CLA C1D C2D CMD 126.278 3.00 +CLA C3D C2D CMD 126.034 2.54 +CLA C2D C3D C4D 108.166 3.00 +CLA C2D C3D CAD 143.238 2.44 +CLA C4D C3D CAD 108.596 3.00 +CLA CHA C4D ND 138.344 3.00 +CLA CHA C4D C3D 112.932 3.00 +CLA ND C4D C3D 108.723 3.00 +CLA C2D CMD HMD1 109.553 1.50 +CLA C2D CMD HMD2 109.553 1.50 +CLA C2D CMD HMD3 109.553 1.50 +CLA HMD1 CMD HMD2 109.464 1.50 +CLA HMD1 CMD HMD3 109.464 1.50 +CLA HMD2 CMD HMD3 109.464 1.50 +CLA C3D CAD OBD 130.496 1.50 +CLA C3D CAD CBD 106.575 1.50 +CLA OBD CAD CBD 122.928 1.50 +CLA CHA CBD CAD 104.366 1.50 +CLA CHA CBD CGD 112.379 1.50 +CLA CHA CBD HBD 109.659 1.50 +CLA CAD CBD CGD 108.936 3.00 +CLA CAD CBD HBD 112.478 3.00 +CLA CGD CBD HBD 108.997 2.84 +CLA CBD CGD O1D 124.250 1.50 +CLA CBD CGD O2D 112.094 1.50 +CLA O1D CGD O2D 123.655 1.75 +CLA CGD O2D CED 116.110 1.50 +CLA O2D CED HED1 109.385 1.50 +CLA O2D CED HED2 109.385 1.50 +CLA O2D CED HED3 109.385 1.50 +CLA HED1 CED HED2 109.526 2.98 +CLA HED1 CED HED3 109.526 2.98 +CLA HED2 CED HED3 109.526 2.98 +CLA O2A C1 C2 109.743 3.00 +CLA O2A C1 H11 109.337 1.50 +CLA O2A C1 H12 109.337 1.50 +CLA C2 C1 H11 109.744 1.70 +CLA C2 C1 H12 109.744 1.70 +CLA H11 C1 H12 108.530 1.50 +CLA C1 C2 C3 126.687 1.50 +CLA C1 C2 H2 116.859 3.00 +CLA C3 C2 H2 116.454 1.50 +CLA C2 C3 C4 123.136 3.00 +CLA C2 C3 C5 121.464 3.00 +CLA C4 C3 C5 115.400 1.50 +CLA C3 C4 H41 109.593 1.50 +CLA C3 C4 H42 109.593 1.50 +CLA C3 C4 H43 109.593 1.50 +CLA H41 C4 H42 109.310 2.16 +CLA H41 C4 H43 109.310 2.16 +CLA H42 C4 H43 109.310 2.16 +CLA C3 C5 C6 113.665 2.18 +CLA C3 C5 H51 108.787 1.50 +CLA C3 C5 H52 108.787 1.50 +CLA C6 C5 H51 108.443 1.50 +CLA C6 C5 H52 108.443 1.50 +CLA H51 C5 H52 107.670 1.50 +CLA C5 C6 C7 113.945 2.56 +CLA C5 C6 H61 108.455 2.25 +CLA C5 C6 H62 108.455 2.25 +CLA C7 C6 H61 108.686 1.50 +CLA C7 C6 H62 108.686 1.50 +CLA H61 C6 H62 107.566 1.82 +CLA C6 C7 C8 113.555 1.50 +CLA C6 C7 H71 108.411 1.50 +CLA C6 C7 H72 108.411 1.50 +CLA C8 C7 H71 108.535 1.50 +CLA C8 C7 H72 108.535 1.50 +CLA H71 C7 H72 107.516 1.50 +CLA C7 C8 C9 111.582 1.50 +CLA C7 C8 C10 112.181 3.00 +CLA C7 C8 H8 106.964 2.50 +CLA C9 C8 C10 111.582 1.50 +CLA C9 C8 H8 108.047 1.59 +CLA C10 C8 H8 106.964 2.50 +CLA C8 C9 H91 109.709 1.50 +CLA C8 C9 H92 109.709 1.50 +CLA C8 C9 H93 109.709 1.50 +CLA H91 C9 H92 109.390 1.50 +CLA H91 C9 H93 109.390 1.50 +CLA H92 C9 H93 109.390 1.50 +CLA C8 C10 C11 113.555 1.50 +CLA C8 C10 H101 108.535 1.50 +CLA C8 C10 H102 108.535 1.50 +CLA C11 C10 H101 108.411 1.50 +CLA C11 C10 H102 108.411 1.50 +CLA H101 C10 H102 107.516 1.50 +CLA C10 C11 C12 114.412 3.00 +CLA C10 C11 H111 108.686 1.50 +CLA C10 C11 H112 108.686 1.50 +CLA C12 C11 H111 108.686 1.50 +CLA C12 C11 H112 108.686 1.50 +CLA H111 C11 H112 107.566 1.82 +CLA C11 C12 C13 113.555 1.50 +CLA C11 C12 H121 108.411 1.50 +CLA C11 C12 H122 108.411 1.50 +CLA C13 C12 H121 108.535 1.50 +CLA C13 C12 H122 108.535 1.50 +CLA H121 C12 H122 107.516 1.50 +CLA C12 C13 C14 111.582 1.50 +CLA C12 C13 C15 112.181 3.00 +CLA C12 C13 H13 106.964 2.50 +CLA C14 C13 C15 111.582 1.50 +CLA C14 C13 H13 108.047 1.59 +CLA C15 C13 H13 106.964 2.50 +CLA C13 C14 H141 109.709 1.50 +CLA C13 C14 H142 109.709 1.50 +CLA C13 C14 H143 109.709 1.50 +CLA H141 C14 H142 109.390 1.50 +CLA H141 C14 H143 109.390 1.50 +CLA H142 C14 H143 109.390 1.50 +CLA C13 C15 C16 113.555 1.50 +CLA C13 C15 H151 108.535 1.50 +CLA C13 C15 H152 108.535 1.50 +CLA C16 C15 H151 108.411 1.50 +CLA C16 C15 H152 108.411 1.50 +CLA H151 C15 H152 107.516 1.50 +CLA C15 C16 C17 114.412 3.00 +CLA C15 C16 H161 108.686 1.50 +CLA C15 C16 H162 108.686 1.50 +CLA C17 C16 H161 108.686 1.50 +CLA C17 C16 H162 108.686 1.50 +CLA H161 C16 H162 107.566 1.82 +CLA C16 C17 C18 115.401 1.50 +CLA C16 C17 H171 108.411 1.50 +CLA C16 C17 H172 108.411 1.50 +CLA C18 C17 H171 108.450 1.50 +CLA C18 C17 H172 108.450 1.50 +CLA H171 C17 H172 107.516 1.50 +CLA C17 C18 C19 111.499 3.00 +CLA C17 C18 C20 111.499 3.00 +CLA C17 C18 H18 107.743 1.50 +CLA C19 C18 C20 110.647 1.82 +CLA C19 C18 H18 107.962 1.81 +CLA C20 C18 H18 107.962 1.81 +CLA C18 C19 H191 109.527 1.50 +CLA C18 C19 H192 109.527 1.50 +CLA C18 C19 H193 109.527 1.50 +CLA H191 C19 H192 109.390 1.50 +CLA H191 C19 H193 109.390 1.50 +CLA H192 C19 H193 109.390 1.50 +CLA C18 C20 H201 109.527 1.50 +CLA C18 C20 H202 109.527 1.50 +CLA C18 C20 H203 109.527 1.50 +CLA H201 C20 H202 109.390 1.50 +CLA H201 C20 H203 109.390 1.50 +CLA H202 C20 H203 109.390 1.50 +CLA NB MG NA 87.68 4.56 +CLA NB MG NC 87.68 4.56 +CLA NB MG ND 156.75 5.59 +CLA NA MG NC 156.75 5.59 +CLA NA MG ND 87.68 4.56 +CLA NC MG ND 87.68 4.56 loop_ _chem_comp_tor.comp_id @@ -758,76 +901,72 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CLA var_1 O1D CGD O2D CED 5.404 20.000 1 -CLA var_2 CGD O2D CED HED1 -179.970 20.000 1 -CLA var_3 O1D CGD CBD CHA 11.365 20.000 3 -CLA CONST_1 CGD CBD CAD C3D 0.000 0.000 0 -CLA CONST_2 CBD CAD C3D C4D -9.633 0.000 0 -CLA CONST_3 CAD C3D C2D C1D -176.431 0.000 0 -CLA var_4 C3D C2D CMD HMD1 0.346 20.000 1 -CLA CONST_4 C3D C2D C1D CHD 180.000 0.000 0 -CLA var_5 C2D C1D CHD C4C 174.837 20.000 1 -CLA var_6 C1D CHD C4C NC -0.611 20.000 1 -CLA CONST_5 CAD C3D C4D ND -179.304 0.000 0 -CLA CONST_6 C3D C4D ND MG 0.000 0.000 0 -CLA CONST_7 C4D ND C1D C2D 3.744 0.000 0 -CLA var_7 C4D ND MG NB 100.727 20.000 1 -CLA var_8 ND MG NA C1A -12.812 20.000 1 -CLA var_9 ND MG NC C4C 12.615 20.000 1 -CLA CONST_8 MG NC C1C C2C -170.675 0.000 0 -CLA CONST_9 MG NC C4C C3C 172.599 0.000 0 -CLA CONST_10 NC C4C C3C C2C 0.000 0.000 0 -CLA var_10 C4C C3C CAC CBC 102.317 20.000 2 -CLA var_11 C3C CAC CBC HBC1 -179.932 20.000 3 -CLA CONST_11 C4C C3C C2C C1C 0.000 0.000 0 -CLA var_12 C3C C2C CMC HMC1 1.690 20.000 1 -CLA CONST_12 C3C C2C C1C CHC 180.000 0.000 0 -CLA var_13 C2C C1C CHC C4B -179.283 20.000 1 -CLA var_14 C1C CHC C4B NB 1.634 20.000 1 -CLA var_15 ND MG NB C4B 94.164 20.000 1 -CLA CONST_13 MG NB C1B C2B -167.410 0.000 0 -CLA CONST_14 MG NB C4B C3B 166.865 0.000 0 -CLA CONST_15 NB C4B C3B C2B 0.000 0.000 0 -CLA var_16 C4B C3B CAB CBB 4.619 20.000 1 -CLA CONST_16 C3B CAB CBB HBB1 0.001 0.000 0 -CLA CONST_17 C4B C3B C2B C1B 0.000 0.000 0 -CLA var_17 C3B C2B CMB HMB1 -1.369 20.000 1 -CLA CONST_18 C3B C2B C1B CHB 180.000 0.000 0 -CLA var_18 C2B C1B CHB C4A 176.446 20.000 1 -CLA var_19 C1B CHB C4A NA -1.355 20.000 1 -CLA var_20 CGD CBD CHA C1A 54.851 20.000 1 -CLA CONST_19 CBD CHA C4D C3D 4.461 0.000 0 -CLA var_21 CBD CHA C1A NA 178.670 20.000 1 -CLA var_22 CHA C1A C2A C3A -177.426 20.000 3 -CLA CONST_20 CHA C1A NA C4A 180.000 0.000 0 -CLA CONST_21 C1A NA C4A C3A 0.000 0.000 0 -CLA var_23 NA C4A C3A C2A 8.644 20.000 3 -CLA var_24 C4A C3A CMA HMA1 -65.476 20.000 3 -CLA var_25 C4A C3A C2A CAA 113.720 20.000 3 -CLA var_26 C3A C2A CAA CBA 69.873 20.000 3 -CLA var_27 C2A CAA CBA CGA 55.606 20.000 3 -CLA var_28 CAA CBA CGA O2A -120.523 20.000 3 -CLA var_29 CBA CGA O2A C1 166.927 20.000 1 -CLA var_30 CGA O2A C1 C2 -80.006 20.000 1 -CLA var_31 O2A C1 C2 C3 -101.781 20.000 1 -CLA CONST_22 C1 C2 C3 C5 -177.177 0.000 0 -CLA var_32 C2 C3 C4 H41 -179.929 20.000 1 -CLA var_33 C2 C3 C5 C6 75.542 20.000 3 -CLA var_34 C3 C5 C6 C7 97.580 20.000 3 -CLA var_35 C5 C6 C7 C8 -178.374 20.000 3 -CLA var_36 C6 C7 C8 C10 70.135 20.000 3 -CLA var_37 C7 C8 C9 H91 179.957 20.000 3 -CLA var_38 C7 C8 C10 C11 56.328 20.000 3 -CLA var_39 C8 C10 C11 C12 176.669 20.000 3 -CLA var_40 C10 C11 C12 C13 156.131 20.000 3 -CLA var_41 C11 C12 C13 C15 -67.452 20.000 3 -CLA var_42 C12 C13 C14 H141 179.977 20.000 3 -CLA var_43 C12 C13 C15 C16 -41.015 20.000 3 -CLA var_44 C13 C15 C16 C17 -71.688 20.000 3 -CLA var_45 C15 C16 C17 C18 -179.126 20.000 3 -CLA var_46 C16 C17 C18 C19 176.038 20.000 3 -CLA var_47 C17 C18 C20 H201 -179.934 20.000 3 -CLA var_48 C17 C18 C19 H191 179.982 20.000 3 +CLA sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 1 +CLA sp2_sp3_1 C1A CHA CBD CGD -60.000 20.0 6 +CLA sp2_sp2_2 NA C1A CHA C4D 180.000 5.0 2 +CLA sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +CLA sp2_sp3_2 O1A CGA CBA CAA 120.000 20.0 6 +CLA sp2_sp2_3 CBA CGA O2A C1 180.000 5.0 2 +CLA sp2_sp3_3 C2 C1 O2A CGA 180.000 20.0 3 +CLA const_0 CHB C1B NB C4B 180.000 0.0 1 +CLA const_1 CHC C4B NB C1B 180.000 0.0 1 +CLA const_2 CHB C1B C2B CMB 0.000 0.0 1 +CLA const_3 CMB C2B C3B CAB 0.000 0.0 1 +CLA sp2_sp3_4 C1B C2B CMB HMB1 150.000 20.0 6 +CLA const_4 CAB C3B C4B CHC 0.000 0.0 1 +CLA sp2_sp2_4 C2B C3B CAB CBB 180.000 5.0 2 +CLA sp2_sp2_5 NB C1B CHB C4A 0.000 5.0 2 +CLA sp2_sp2_6 NA C4A CHB C1B 0.000 5.0 2 +CLA sp2_sp2_7 C3B CAB CBB HBB1 180.000 5.0 2 +CLA const_5 CHC C1C NC C4C 180.000 0.0 1 +CLA const_6 CHD C4C NC C1C 180.000 0.0 1 +CLA const_7 CHC C1C C2C CMC 0.000 0.0 1 +CLA const_8 CMC C2C C3C CAC 0.000 0.0 1 +CLA sp2_sp3_5 C1C C2C CMC HMC1 150.000 20.0 6 +CLA const_9 CAC C3C C4C CHD 0.000 0.0 1 +CLA sp2_sp3_6 C2C C3C CAC CBC -90.000 20.0 6 +CLA sp3_sp3_2 C3C CAC CBC HBC1 180.000 10.0 3 +CLA sp2_sp2_8 NB C4B CHC C1C 0.000 5.0 2 +CLA sp2_sp2_9 NC C1C CHC C4B 0.000 5.0 2 +CLA const_10 CHD C1D ND C4D 180.000 0.0 1 +CLA const_11 CHA C4D ND C1D 180.000 0.0 1 +CLA const_12 CHD C1D C2D CMD 0.000 0.0 1 +CLA const_13 CMD C2D C3D C4D 180.000 0.0 1 +CLA sp2_sp3_7 C1D C2D CMD HMD1 150.000 20.0 6 +CLA const_14 C2D C3D C4D CHA 180.000 0.0 1 +CLA sp2_sp2_10 C2D C3D CAD OBD 0.000 5.0 1 +CLA sp2_sp3_8 OBD CAD CBD CGD -60.000 20.0 6 +CLA sp2_sp3_9 O1D CGD CBD CHA 0.000 20.0 6 +CLA sp2_sp2_11 NC C4C CHD C1D 0.000 5.0 2 +CLA sp2_sp2_12 ND C1D CHD C4C 0.000 5.0 2 +CLA sp2_sp2_13 O1D CGD O2D CED 0.000 5.0 2 +CLA sp2_sp3_10 HED1 CED O2D CGD -60.000 20.0 3 +CLA sp2_sp3_11 C3 C2 C1 O2A 120.000 20.0 6 +CLA sp2_sp2_14 C1 C2 C3 C4 0.000 5.0 2 +CLA sp2_sp3_12 C2 C3 C4 H41 0.000 20.0 6 +CLA sp2_sp3_13 C2 C3 C5 C6 120.000 20.0 6 +CLA sp3_sp3_3 C3 C5 C6 C7 180.000 10.0 3 +CLA sp3_sp3_4 C5 C6 C7 C8 180.000 10.0 3 +CLA sp2_sp2_15 CHA C1A NA C4A 180.000 5.0 1 +CLA sp2_sp2_16 CHB C4A NA C1A 180.000 5.0 1 +CLA sp3_sp3_5 C6 C7 C8 C9 180.000 10.0 3 +CLA sp3_sp3_6 C7 C8 C9 H91 180.000 10.0 3 +CLA sp3_sp3_7 C11 C10 C8 C7 180.000 10.0 3 +CLA sp3_sp3_8 C8 C10 C11 C12 180.000 10.0 3 +CLA sp3_sp3_9 C10 C11 C12 C13 180.000 10.0 3 +CLA sp3_sp3_10 C11 C12 C13 C14 180.000 10.0 3 +CLA sp3_sp3_11 C12 C13 C14 H141 180.000 10.0 3 +CLA sp3_sp3_12 C12 C13 C15 C16 180.000 10.0 3 +CLA sp3_sp3_13 C13 C15 C16 C17 180.000 10.0 3 +CLA sp3_sp3_14 C15 C16 C17 C18 180.000 10.0 3 +CLA sp2_sp3_14 CHA C1A C2A CAA -60.000 20.0 6 +CLA sp3_sp3_15 C16 C17 C18 C19 -60.000 10.0 3 +CLA sp3_sp3_16 C17 C18 C19 H191 180.000 10.0 3 +CLA sp3_sp3_17 C17 C18 C20 H201 60.000 10.0 3 +CLA sp3_sp3_18 C1A C2A CAA CBA 180.000 10.0 3 +CLA sp3_sp3_19 CAA C2A C3A CMA 60.000 10.0 3 +CLA sp2_sp3_15 CHB C4A C3A CMA -60.000 20.0 6 +CLA sp3_sp3_20 C2A C3A CMA HMA1 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -837,99 +976,152 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -CLA chir_01 C2A C1A C3A CAA positiv -CLA chir_02 C3A C2A C4A CMA negativ -CLA chir_03 ND MG C1D C4D positiv -CLA chir_04 CBD CHA CAD CGD positiv -CLA chir_05 C8 C7 C9 C10 negativ -CLA chir_06 C13 C12 C14 C15 positiv -CLA chir_07 C18 C17 C19 C20 negativ +CLA chir_1 C2A C1A C3A CAA positive +CLA chir_2 C3A C4A C2A CMA positive +CLA chir_3 CBD CGD CAD CHA negative +CLA chir_4 C8 C7 C10 C9 negative +CLA chir_5 C13 C12 C15 C14 negative +CLA chir_6 C18 C17 C19 C20 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -CLA plan-1 CHA 0.020 -CLA plan-1 C1A 0.020 -CLA plan-1 C4D 0.020 -CLA plan-1 CBD 0.020 -CLA plan-1 CAD 0.020 -CLA plan-1 ND 0.020 -CLA plan-1 C3D 0.020 -CLA plan-1 OBD 0.020 -CLA plan-1 C1D 0.020 -CLA plan-1 C2D 0.020 -CLA plan-1 CHD 0.020 -CLA plan-1 CMD 0.020 -CLA plan-1 HHD 0.020 -CLA plan-2 CHB 0.020 -CLA plan-2 C4A 0.020 -CLA plan-2 C1B 0.020 -CLA plan-2 HHB 0.020 -CLA plan-3 CHC 0.020 -CLA plan-3 C4B 0.020 -CLA plan-3 C1C 0.020 -CLA plan-3 HHC 0.020 -CLA plan-4 CHD 0.020 -CLA plan-4 C4C 0.020 -CLA plan-4 C1D 0.020 -CLA plan-4 HHD 0.020 -CLA plan-5 NA 0.020 -CLA plan-5 MG 0.020 -CLA plan-5 C1A 0.020 -CLA plan-5 C4A 0.020 -CLA plan-6 C1A 0.020 -CLA plan-6 CHA 0.020 -CLA plan-6 NA 0.020 -CLA plan-6 C2A 0.020 -CLA plan-7 C4A 0.020 -CLA plan-7 CHB 0.020 -CLA plan-7 NA 0.020 -CLA plan-7 C3A 0.020 -CLA plan-7 HHB 0.020 -CLA plan-8 CGA 0.020 -CLA plan-8 CBA 0.020 -CLA plan-8 O1A 0.020 -CLA plan-8 O2A 0.020 -CLA plan-9 NB 0.020 -CLA plan-9 MG 0.020 -CLA plan-9 C1B 0.020 -CLA plan-9 C4B 0.020 -CLA plan-9 C2B 0.020 -CLA plan-9 C3B 0.020 -CLA plan-9 CHB 0.020 -CLA plan-9 CMB 0.020 -CLA plan-9 CAB 0.020 -CLA plan-9 CHC 0.020 -CLA plan-9 HHB 0.020 -CLA plan-9 HAB 0.020 -CLA plan-9 HHC 0.020 -CLA plan-10 CAB 0.020 -CLA plan-10 C3B 0.020 -CLA plan-10 CBB 0.020 -CLA plan-10 HAB 0.020 -CLA plan-10 HBB1 0.020 -CLA plan-10 HBB2 0.020 -CLA plan-11 NC 0.020 -CLA plan-11 MG 0.020 -CLA plan-11 C1C 0.020 -CLA plan-11 C4C 0.020 -CLA plan-11 C2C 0.020 -CLA plan-11 C3C 0.020 -CLA plan-11 CHC 0.020 -CLA plan-11 CMC 0.020 -CLA plan-11 CAC 0.020 -CLA plan-11 CHD 0.020 -CLA plan-11 HHC 0.020 -CLA plan-11 HHD 0.020 -CLA plan-12 CGD 0.020 -CLA plan-12 CBD 0.020 -CLA plan-12 O1D 0.020 -CLA plan-12 O2D 0.020 -CLA plan-13 C2 0.020 -CLA plan-13 C1 0.020 -CLA plan-13 C3 0.020 -CLA plan-13 H2 0.020 -CLA plan-13 C4 0.020 -CLA plan-13 C5 0.020 +CLA plan-17 MG 0.060 +CLA plan-17 NA 0.060 +CLA plan-17 C1A 0.060 +CLA plan-17 C4A 0.060 +CLA plan-18 MG 0.060 +CLA plan-18 NB 0.060 +CLA plan-18 C1B 0.060 +CLA plan-18 C4B 0.060 +CLA plan-19 MG 0.060 +CLA plan-19 NC 0.060 +CLA plan-19 C1C 0.060 +CLA plan-19 C4C 0.060 +CLA plan-20 MG 0.060 +CLA plan-20 ND 0.060 +CLA plan-20 C1D 0.060 +CLA plan-20 C4D 0.060 +CLA plan-1 C1B 0.020 +CLA plan-1 C2B 0.020 +CLA plan-1 C3B 0.020 +CLA plan-1 C4B 0.020 +CLA plan-1 CAB 0.020 +CLA plan-1 CHB 0.020 +CLA plan-1 CHC 0.020 +CLA plan-1 CMB 0.020 +CLA plan-1 NB 0.020 +CLA plan-2 C1C 0.020 +CLA plan-2 C2C 0.020 +CLA plan-2 C3C 0.020 +CLA plan-2 C4C 0.020 +CLA plan-2 CAC 0.020 +CLA plan-2 CHC 0.020 +CLA plan-2 CHD 0.020 +CLA plan-2 CMC 0.020 +CLA plan-2 NC 0.020 +CLA plan-3 C1D 0.020 +CLA plan-3 C2D 0.020 +CLA plan-3 C3D 0.020 +CLA plan-3 C4D 0.020 +CLA plan-3 CAD 0.020 +CLA plan-3 CHA 0.020 +CLA plan-3 CHD 0.020 +CLA plan-3 CMD 0.020 +CLA plan-3 ND 0.020 +CLA plan-4 C1A 0.020 +CLA plan-4 C4D 0.020 +CLA plan-4 CBD 0.020 +CLA plan-4 CHA 0.020 +CLA plan-5 C1B 0.020 +CLA plan-5 C4A 0.020 +CLA plan-5 CHB 0.020 +CLA plan-5 HHB 0.020 +CLA plan-6 C1C 0.020 +CLA plan-6 C4B 0.020 +CLA plan-6 CHC 0.020 +CLA plan-6 HHC 0.020 +CLA plan-7 C1D 0.020 +CLA plan-7 C4C 0.020 +CLA plan-7 CHD 0.020 +CLA plan-7 HHD 0.020 +CLA plan-8 C1A 0.020 +CLA plan-8 C2A 0.020 +CLA plan-8 CHA 0.020 +CLA plan-8 NA 0.020 +CLA plan-9 C3A 0.020 +CLA plan-9 C4A 0.020 +CLA plan-9 CHB 0.020 +CLA plan-9 NA 0.020 +CLA plan-10 CBA 0.020 +CLA plan-10 CGA 0.020 +CLA plan-10 O1A 0.020 +CLA plan-10 O2A 0.020 +CLA plan-11 C3B 0.020 +CLA plan-11 CAB 0.020 +CLA plan-11 CBB 0.020 +CLA plan-11 HAB 0.020 +CLA plan-12 CAB 0.020 +CLA plan-12 CBB 0.020 +CLA plan-12 HBB1 0.020 +CLA plan-12 HBB2 0.020 +CLA plan-13 C3D 0.020 +CLA plan-13 CAD 0.020 +CLA plan-13 CBD 0.020 +CLA plan-13 OBD 0.020 +CLA plan-14 CBD 0.020 +CLA plan-14 CGD 0.020 +CLA plan-14 O1D 0.020 +CLA plan-14 O2D 0.020 +CLA plan-15 C1 0.020 +CLA plan-15 C2 0.020 +CLA plan-15 C3 0.020 +CLA plan-15 H2 0.020 +CLA plan-16 C2 0.020 +CLA plan-16 C3 0.020 +CLA plan-16 C4 0.020 +CLA plan-16 C5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CLA ring-1 CHA NO +CLA ring-1 C3D NO +CLA ring-1 C4D NO +CLA ring-1 CAD NO +CLA ring-1 CBD NO +CLA ring-2 NB YES +CLA ring-2 C1B YES +CLA ring-2 C2B YES +CLA ring-2 C3B YES +CLA ring-2 C4B YES +CLA ring-3 NC YES +CLA ring-3 C1C YES +CLA ring-3 C2C YES +CLA ring-3 C3C YES +CLA ring-3 C4C YES +CLA ring-4 ND YES +CLA ring-4 C1D YES +CLA ring-4 C2D YES +CLA ring-4 C3D YES +CLA ring-4 C4D YES +CLA ring-5 NA NO +CLA ring-5 C1A NO +CLA ring-5 C2A NO +CLA ring-5 C3A NO +CLA ring-5 C4A NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CLA acedrg 311 'dictionary generator' +CLA 'acedrg_database' 12 'data source' +CLA rdkit 2019.09.1 'Chemoinformatics tool' +CLA servalcat 0.4.93 'optimization tool' +CLA metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CLF.cif b/c/CLF.cif index a9c10a547..d2f78d74b 100644 --- a/c/CLF.cif +++ b/c/CLF.cif @@ -7,33 +7,34 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CLF CLF 'FE(8)-S(7) CLUSTER ' NON-POLYMER 21 15 . +CLF CLF "FE(8)-S(7) CLUSTER" NON-POLYMER 7 0 . data_comp_CLF loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CLF S4B S ST 0.000 0.796 0.739 -0.585 -CLF FE5 FE FE 0.000 2.640 1.926 -0.067 -CLF FE7 FE FE 0.000 0.696 2.671 -1.962 -CLF S2B S ST 0.000 2.196 4.078 -0.804 -CLF FE8 FE FE 0.000 2.392 0.533 -2.127 -CLF S3B S ST 0.000 1.938 2.111 -3.858 -CLF FE6 FE FE 0.000 3.513 2.873 -2.278 -CLF S1 S S 0.000 4.612 0.959 -1.096 -CLF FE4 FE FE 0.000 4.592 0.149 1.154 -CLF S4A S ST 0.000 3.249 -1.676 1.341 -CLF FE2 FE FE 0.000 4.048 -1.445 -0.775 -CLF S3A S ST 0.000 6.684 -0.375 1.748 -CLF FE1 FE FE 0.000 6.365 -0.570 -0.491 -CLF FE3 FE FE 0.000 5.428 -2.370 1.422 -CLF S2A S ST 0.000 5.896 -2.815 -0.809 +CLF FE1 FE1 FE FE 0.00 104.690 -12.166 32.481 +CLF FE2 FE2 FE FE 0.00 102.484 -12.843 31.578 +CLF FE3 FE3 FE FE 0.00 103.249 -13.711 33.770 +CLF FE4 FE4 FE FE 0.00 102.608 -11.329 33.532 +CLF S1 S1 S S -2.00 103.277 -10.709 31.442 +CLF S2A S2A S S -2.00 104.231 -14.292 31.796 +CLF S4A S4A S S -2.00 101.110 -13.027 33.376 +CLF S3A S3A S S -2.00 104.420 -12.020 34.730 +CLF FE5 FE5 FE FE 0.00 101.393 -9.535 31.916 +CLF FE6 FE6 FE FE 0.00 103.007 -8.837 30.169 +CLF FE7 FE7 FE FE 0.00 100.575 -8.665 29.744 +CLF FE8 FE8 FE FE 0.00 101.656 -10.892 29.864 +CLF S2B S2B S S -2.00 101.662 -7.368 31.258 +CLF S3B S3B S S -2.00 102.056 -9.410 28.178 +CLF S4B S4B S S -2.00 99.626 -10.448 30.802 loop_ _chem_comp_bond.comp_id @@ -44,30 +45,41 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CLF FE1 S1 metal 2.389 0.020 2.389 0.020 -CLF FE1 S2A metal 2.308 0.020 2.308 0.020 -CLF FE1 S3A metal 2.311 0.020 2.311 0.020 -CLF FE2 S1 metal 2.480 0.020 2.480 0.020 -CLF FE2 S2A metal 2.296 0.020 2.296 0.020 -CLF FE2 S4A metal 2.277 0.020 2.277 0.020 -CLF S2A FE3 metal 2.291 0.020 2.291 0.020 -CLF FE3 S4A metal 2.265 0.020 2.265 0.020 -CLF FE3 S3A metal 2.313 0.020 2.313 0.020 -CLF FE4 S1 metal 2.366 0.020 2.366 0.020 -CLF S4A FE4 metal 2.287 0.020 2.287 0.020 -CLF S3A FE4 metal 2.296 0.020 2.296 0.020 -CLF S1 FE5 metal 2.570 0.020 2.570 0.020 -CLF S1 FE6 metal 2.560 0.020 2.560 0.020 -CLF S1 FE8 metal 2.346 0.020 2.346 0.020 -CLF FE5 S2B metal 2.450 0.020 2.450 0.020 -CLF FE5 S4B metal 2.219 0.020 2.219 0.020 -CLF FE6 S2B metal 2.580 0.020 2.580 0.020 -CLF FE6 S3B metal 2.313 0.020 2.313 0.020 -CLF S2B FE7 metal 2.309 0.020 2.309 0.020 -CLF FE7 S3B metal 2.320 0.020 2.320 0.020 -CLF FE7 S4B metal 2.289 0.020 2.289 0.020 -CLF S3B FE8 metal 2.283 0.020 2.283 0.020 -CLF FE8 S4B metal 2.324 0.020 2.324 0.020 +CLF FE1 S1 SING 2.28 0.04 2.28 0.04 +CLF FE1 S2A SING 2.28 0.04 2.28 0.04 +CLF FE1 S3A SING 2.27 0.04 2.27 0.04 +CLF FE2 S1 SING 2.28 0.04 2.28 0.04 +CLF FE2 S2A SING 2.28 0.04 2.28 0.04 +CLF FE2 S4A SING 2.27 0.04 2.27 0.04 +CLF FE3 S2A SING 2.28 0.04 2.28 0.04 +CLF FE3 S4A SING 2.28 0.04 2.28 0.04 +CLF FE3 S3A SING 2.27 0.04 2.27 0.04 +CLF FE4 S1 SING 2.28 0.04 2.28 0.04 +CLF FE4 S4A SING 2.27 0.04 2.27 0.04 +CLF FE4 S3A SING 2.28 0.04 2.28 0.04 +CLF S1 FE5 SING 2.27 0.04 2.27 0.04 +CLF S1 FE6 SING 2.28 0.04 2.28 0.04 +CLF S1 FE8 SING 2.27 0.04 2.27 0.04 +CLF FE5 S2B SING 2.28 0.04 2.28 0.04 +CLF FE5 S4B SING 2.28 0.04 2.28 0.04 +CLF FE6 S2B SING 2.27 0.04 2.27 0.04 +CLF FE6 S3B SING 2.28 0.04 2.28 0.04 +CLF FE7 S2B SING 2.27 0.04 2.27 0.04 +CLF FE7 S3B SING 2.28 0.04 2.28 0.04 +CLF FE7 S4B SING 2.28 0.04 2.28 0.04 +CLF FE8 S3B SING 2.28 0.04 2.28 0.04 +CLF FE8 S4B SING 2.28 0.04 2.28 0.04 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CLF acedrg 311 'dictionary generator' +CLF 'acedrg_database' 12 'data source' +CLF rdkit 2019.09.1 'Chemoinformatics tool' +CLF metalCoord 0.1.63 'metal coordination analysis' +CLF servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -76,123 +88,27 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CLF FE5 S4B FE7 76.331 3.000 -CLF FE5 S4B FE8 64.412 3.000 -CLF FE7 S4B FE8 73.283 3.000 -CLF S4B FE5 S1 108.890 3.000 -CLF S4B FE5 S2B 100.630 3.000 -CLF S1 FE5 S2B 120.600 3.000 -CLF S4B FE7 S2B 102.840 3.000 -CLF S4B FE7 S3B 103.220 3.000 -CLF S2B FE7 S3B 105.900 3.000 -CLF FE7 S2B FE5 71.620 3.000 -CLF FE7 S2B FE6 70.990 3.000 -CLF FE5 S2B FE6 59.570 3.000 -CLF S4B FE8 S3B 103.270 3.000 -CLF S4B FE8 S1 113.250 3.000 -CLF S3B FE8 S1 122.530 3.000 -CLF FE8 S3B FE6 60.010 3.000 -CLF FE8 S3B FE7 73.460 3.000 -CLF FE6 S3B FE7 75.810 3.000 -CLF S3B FE6 S1 112.790 3.000 -CLF S3B FE6 S2B 97.990 3.000 -CLF S1 FE6 S2B 116.090 3.000 -CLF FE8 S1 FE4 108.400 3.000 -CLF FE8 S1 FE1 134.560 3.000 -CLF FE8 S1 FE2 75.140 3.000 -CLF FE8 S1 FE5 58.870 3.000 -CLF FE8 S1 FE6 55.700 3.000 -CLF FE1 S1 FE2 62.200 3.000 -CLF FE1 S1 FE5 139.850 3.000 -CLF FE2 S1 FE5 99.410 3.000 -CLF FE1 S1 FE6 160.310 3.000 -CLF FE2 S1 FE6 130.810 3.000 -CLF FE5 S1 FE6 58.350 3.000 -CLF FE4 S1 FE1 67.040 3.000 -CLF FE4 S1 FE2 63.870 3.000 -CLF FE4 S1 FE5 72.810 3.000 -CLF FE4 S1 FE6 129.970 3.000 -CLF S1 FE4 S4A 112.160 3.000 -CLF S1 FE4 S3A 106.950 3.000 -CLF S4A FE4 S3A 105.380 3.000 -CLF FE4 S4A FE2 68.460 3.000 -CLF FE4 S4A FE3 73.280 3.000 -CLF FE2 S4A FE3 74.390 3.000 -CLF S4A FE2 S1 108.320 3.000 -CLF S4A FE2 S2A 102.140 3.000 -CLF S1 FE2 S2A 112.270 3.000 -CLF FE4 S3A FE1 69.510 3.000 -CLF FE4 S3A FE3 72.230 3.000 -CLF FE1 S3A FE3 74.410 3.000 -CLF S3A FE1 S1 105.700 3.000 -CLF S3A FE1 S2A 101.850 3.000 -CLF S1 FE1 S2A 115.390 3.000 -CLF S3A FE3 S2A 102.300 3.000 -CLF S3A FE3 S4A 105.530 3.000 -CLF S2A FE3 S4A 102.680 3.000 -CLF FE3 S2A FE1 74.890 3.000 -CLF FE3 S2A FE2 73.540 3.000 -CLF FE1 S2A FE2 66.330 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -CLF var_1 HS4B S4B FE5 S1 175.000 20.000 1 -CLF var_2 S4B FE5 S2B FE7 -19.444 20.000 1 -CLF var_3 FE5 S4B FE7 S2B 0.000 20.000 1 -CLF var_4 FE8 S3B FE7 S4B 0.000 20.000 1 -CLF var_5 FE5 S2B FE7 S4B 0.000 20.000 1 -CLF var_6 HS4B S4B FE8 S1 175.000 20.000 1 -CLF var_7 S4B FE8 S3B FE6 97.014 20.000 1 -CLF var_8 FE8 S3B FE6 S1 22.933 20.000 1 -CLF var_9 S3B FE6 S2B FE7 19.261 20.000 1 -CLF var_10 S4B FE8 S1 FE4 34.332 20.000 1 -CLF var_11 FE8 S1 FE5 S4B 24.527 20.000 1 -CLF var_12 FE8 S1 FE6 S3B -22.680 20.000 1 -CLF var_13 FE8 S1 FE4 S3A 153.477 20.000 1 -CLF var_14 S1 FE4 S4A FE2 25.801 20.000 1 -CLF var_15 FE4 S4A FE2 S1 -24.164 20.000 1 -CLF var_16 S4A FE2 S1 FE8 -99.443 20.000 1 -CLF var_17 S4A FE2 S2A FE3 -19.425 20.000 1 -CLF var_18 S1 FE4 S3A FE3 -107.385 20.000 1 -CLF var_19 FE4 S3A FE1 S1 0.000 20.000 1 -CLF var_20 FE4 S1 FE1 S3A 0.000 20.000 1 -CLF var_21 FE3 S2A FE1 S3A 0.000 20.000 1 -CLF var_22 FE1 S3A FE3 S2A 0.000 20.000 1 -CLF var_23 FE4 S4A FE3 S3A 0.000 20.000 1 -CLF var_24 FE1 S2A FE3 S3A 0.000 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -CLF chir_01 S1 FE1 FE2 FE4 negativ . . . . . -CLF chir_02 S2A FE1 FE2 FE3 positiv . . . . . -CLF chir_03 S4A FE2 FE3 FE4 negativ . . . . . -CLF chir_04 S3A FE1 FE3 FE4 positiv . . . . . -CLF chir_05 S2B FE5 FE6 FE7 negativ . . . . . -CLF chir_06 S3B FE6 FE7 FE8 positiv . . . . . -CLF chir_07 S4B FE5 FE7 FE8 negativ . . . . . -CLF chir_08 FE1 S3A . S1 cross3 S2A . . . . -CLF chir_09 FE2 S4A S1 S2A both . . . . . -CLF chir_10 FE3 S3A . S2A cross4 S4A . . . . -CLF chir_11 FE4 S1 S4A S3A both . . . . . -CLF chir_12 FE5 S4B S1 S2B both . . . . . -CLF chir_13 FE7 S4B . S2B cross4 S3B . . . . -CLF chir_14 FE8 S4B S3B S1 both . . . . . +CLF S2A FE1 S3A 109.5 7.61 +CLF S2A FE1 S1 109.5 7.61 +CLF S3A FE1 S1 109.5 7.61 +CLF S2A FE2 S4A 109.5 7.61 +CLF S2A FE2 S1 109.5 7.61 +CLF S4A FE2 S1 109.5 7.61 +CLF S2A FE3 S3A 109.5 7.61 +CLF S2A FE3 S4A 109.5 7.61 +CLF S3A FE3 S4A 109.5 7.61 +CLF S3A FE4 S4A 109.5 7.61 +CLF S3A FE4 S1 109.5 7.61 +CLF S4A FE4 S1 109.5 7.61 +CLF S4B FE5 S1 109.5 7.61 +CLF S4B FE5 S2B 109.5 7.61 +CLF S1 FE5 S2B 109.5 7.61 +CLF S1 FE6 S2B 109.5 7.61 +CLF S1 FE6 S3B 109.5 7.61 +CLF S2B FE6 S3B 109.5 7.61 +CLF S4B FE7 S2B 109.5 7.61 +CLF S4B FE7 S3B 109.5 7.61 +CLF S2B FE7 S3B 109.5 7.61 +CLF S4B FE8 S1 109.5 7.61 +CLF S4B FE8 S3B 109.5 7.61 +CLF S1 FE8 S3B 109.5 7.61 diff --git a/c/CLN.cif b/c/CLN.cif index d1dbe6303..b29d1df74 100644 --- a/c/CLN.cif +++ b/c/CLN.cif @@ -7,92 +7,93 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CLN CLN 'SULFUR SUBSTITUTED PROTOPORPHYRIN IX' NON-POLYMER 74 44 . +CLN CLN "SULFUR SUBSTITUTED PROTOPORPHYRIN IX" NON-POLYMER 73 43 . data_comp_CLN loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CLN O2D O OC -0.500 0.000 0.000 0.000 -CLN CGD C C 0.000 -0.746 0.233 -0.977 -CLN O1D O OC -0.500 -0.460 0.173 -2.193 -CLN CBD C CH2 0.000 -2.123 0.593 -0.585 -CLN HBD1 H H 0.000 -2.068 0.470 0.498 -CLN HBD2 H H 0.000 -2.683 -0.239 -1.017 -CLN CAD C CH2 0.000 -2.809 1.874 -0.906 -CLN HAD1 H H 0.000 -2.652 2.093 -1.964 -CLN HAD2 H H 0.000 -2.360 2.665 -0.301 -CLN C3D C CR5 0.000 -4.337 1.797 -0.611 -CLN C2D C CR5 0.000 -5.287 1.525 -1.530 -CLN CMD C CH3 0.000 -5.051 1.343 -3.020 -CLN HMD3 H H 0.000 -5.417 0.397 -3.325 -CLN HMD2 H H 0.000 -5.557 2.105 -3.556 -CLN HMD1 H H 0.000 -4.013 1.401 -3.226 -CLN C1D C CR5 0.000 -6.537 1.514 -0.855 -CLN CHD C C1 0.000 -7.783 1.345 -1.460 -CLN HHD H H 0.000 -7.845 1.564 -2.513 -CLN C4D C CR5 0.000 -4.983 1.929 0.662 -CLN CHA C C1 0.000 -4.357 2.220 1.885 -CLN HHA H H 0.000 -3.359 2.624 1.846 -CLN ND N NT 0.000 -6.349 1.774 0.512 -CLN FE FE FE 0.000 -7.709 1.435 1.936 -CLN NB N NT 0.000 -8.976 1.003 3.442 -CLN C4B C CR5 0.000 -10.282 1.479 3.591 -CLN C3B C CR5 0.000 -10.726 1.206 4.929 -CLN CAB C C1 0.000 -12.174 1.588 5.381 -CLN HAB H H 0.000 -12.447 2.516 5.853 -CLN CBB C C2 0.000 -13.066 0.546 5.083 -CLN HBB2 H H 0.000 -14.131 0.619 5.322 -CLN HBB1 H H 0.000 -12.728 -0.377 4.601 -CLN C2B C CR5 0.000 -9.741 0.580 5.568 -CLN CMB C CH3 0.000 -9.716 -0.019 7.042 -CLN HMB3 H H 0.000 -9.556 -1.072 7.015 -CLN HMB2 H H 0.000 -8.933 0.426 7.613 -CLN HMB1 H H 0.000 -10.642 0.169 7.537 -CLN C1B C CR5 0.000 -8.627 0.475 4.670 -CLN CHB C C1 0.000 -7.488 -0.249 4.880 -CLN HHB H H 0.000 -7.263 -1.287 5.064 -CLN NA N NT 0.000 -6.197 1.552 3.344 -CLN C4A C CR5 0.000 -6.372 1.490 4.697 -CLN C3A C CR5 0.000 -5.131 1.900 5.415 -CLN CMA C CH3 0.000 -5.085 1.931 6.900 -CLN HMA3 H H 0.000 -4.292 1.318 7.237 -CLN HMA2 H H 0.000 -4.929 2.926 7.223 -CLN HMA1 H H 0.000 -6.002 1.571 7.284 -CLN C2A C CR5 0.000 -4.267 2.236 4.465 -CLN CAA C CH2 0.000 -2.844 2.785 4.560 -CLN HAA1 H H 0.000 -2.395 2.582 3.586 -CLN HAA2 H H 0.000 -2.354 2.174 5.320 -CLN CBA C CH2 0.000 -2.664 4.332 4.920 -CLN HBA1 H H 0.000 -1.601 4.577 4.870 -CLN HBA2 H H 0.000 -3.027 4.495 5.937 -CLN CGA C C 0.000 -3.443 5.227 3.949 -CLN O2A O OC -0.500 -4.297 6.039 4.367 -CLN O1A O OC -0.500 -3.087 4.951 2.782 -CLN C1A C CR5 0.000 -4.918 2.028 3.142 -CLN NC N N 0.000 -9.224 1.078 0.526 -CLN C4C C C 0.000 -8.987 0.910 -0.818 -CLN C3C C CH1 0.000 -10.265 0.625 -1.468 -CLN H3C H H 0.000 -10.414 1.679 -1.741 -CLN CAC C C1 0.000 -10.481 0.210 -2.727 -CLN HAC H H 0.000 -9.888 0.529 -3.567 -CLN CBC C C1 0.000 -11.591 -0.711 -2.838 -CLN HBC H H 0.000 -12.024 -1.166 -3.713 -CLN S S S2 0.000 -12.068 -0.891 -1.023 -CLN C2C C CT 0.000 -11.415 0.657 -0.457 -CLN CMC C CH3 0.000 -12.624 1.557 -0.520 -CLN HMC3 H H 0.000 -13.254 1.355 0.305 -CLN HMC2 H H 0.000 -12.311 2.567 -0.489 -CLN HMC1 H H 0.000 -13.149 1.376 -1.421 -CLN C1C C C 0.000 -10.578 0.818 0.785 -CLN CHC C C1 0.000 -11.012 0.749 2.103 -CLN HHC H H 0.000 -11.912 0.180 2.263 +CLN FE FE FE FE 2.00 14.283 29.120 4.848 +CLN CHA CHA C C1 0 15.450 32.313 5.031 +CLN CHB CHB C C1 0 13.671 29.169 8.191 +CLN CHC CHC C C1 0 13.134 25.904 4.662 +CLN CHD CHD C C1 0 15.054 29.012 1.533 +CLN NA NA N NRD5 1 14.534 30.500 6.355 +CLN C1A C1A C CR5 0 14.979 31.783 6.231 +CLN C2A C2A C CR5 0 14.884 32.434 7.448 +CLN C3A C3A C CR5 0 14.372 31.537 8.338 +CLN C4A C4A C CR5 0 14.178 30.356 7.664 +CLN CMA CMA C CH3 0 14.093 31.799 9.797 +CLN CAA CAA C CH2 0 15.260 33.867 7.740 +CLN CBA CBA C CH2 0 14.126 34.885 7.628 +CLN CGA CGA C C 0 13.319 34.846 6.333 +CLN O1A O1A O O 0 13.829 35.348 5.309 +CLN O2A O2A O OC -1 12.189 34.313 6.361 +CLN NB NB N NRD5 -1 13.530 27.774 6.218 +CLN C1B C1B C CR5 0 13.348 27.973 7.552 +CLN C2B C2B C CR5 0 12.810 26.834 8.153 +CLN C3B C3B C CR5 0 12.615 25.866 7.142 +CLN C4B C4B C CR5 0 13.093 26.473 5.982 +CLN CMB CMB C CH3 0 12.450 26.678 9.606 +CLN CAB CAB C C1 0 12.101 24.466 7.213 +CLN CBB CBB C C2 0 11.909 23.607 8.190 +CLN NC NC N NRD5 1 14.084 27.716 3.357 +CLN C1C C1C C CR5 0 13.545 26.460 3.463 +CLN C2C C2C C CT 0 13.414 25.723 2.124 +CLN C3C C3C C CH1 0 14.183 26.680 1.165 +CLN C4C C4C C CR5 0 14.463 27.882 2.055 +CLN CMC CMC C CH3 0 11.986 25.426 1.713 +CLN CAC CAC C CR15 0 15.466 26.004 0.750 +CLN CBC CBC C CR15 0 15.582 24.721 1.168 +CLN S S S S2 0 14.302 24.109 2.138 +CLN ND ND N NRD5 -1 15.105 30.458 3.508 +CLN C1D C1D C CR5 0 15.394 30.237 2.191 +CLN C2D C2D C CR5 0 16.042 31.325 1.661 +CLN C3D C3D C CR5 0 16.150 32.254 2.651 +CLN C4D C4D C CR5 0 15.561 31.714 3.779 +CLN CMD CMD C CH3 0 16.556 31.484 0.251 +CLN CAD CAD C CH2 0 16.803 33.609 2.540 +CLN CBD CBD C CH2 0 18.275 33.610 2.946 +CLN CGD CGD C C 0 19.018 34.909 2.645 +CLN O1D O1D O O 0 19.436 35.088 1.482 +CLN O2D O2D O OC -1 19.171 35.726 3.577 +CLN HHA HHA H H 0 15.719 33.219 5.068 +CLN HHB HHB H H 0 13.560 29.166 9.130 +CLN HHC HHC H H 0 12.851 25.007 4.604 +CLN HHD HHD H H 0 15.259 28.967 0.613 +CLN HMA1 HMA1 H H 0 13.337 31.268 10.092 +CLN HMA2 HMA2 H H 0 13.881 32.736 9.935 +CLN HMA3 HMA3 H H 0 14.874 31.566 10.325 +CLN HAA1 HAA1 H H 0 15.984 34.143 7.137 +CLN HAA2 HAA2 H H 0 15.639 33.925 8.644 +CLN HBA1 HBA1 H H 0 14.508 35.788 7.725 +CLN HBA2 HBA2 H H 0 13.508 34.748 8.383 +CLN HMB1 HMB1 H H 0 11.720 26.046 9.698 +CLN HMB2 HMB2 H H 0 12.167 27.530 9.974 +CLN HMB3 HMB3 H H 0 13.221 26.354 10.100 +CLN HAB HAB H H 0 11.815 24.104 6.389 +CLN HBB1 HBB1 H H 0 11.522 22.767 8.005 +CLN HBB2 HBB2 H H 0 12.187 23.811 9.067 +CLN H3C H3C H H 0 13.652 26.954 0.381 +CLN HMC1 HMC1 H H 0 11.979 25.008 0.838 +CLN HMC2 HMC2 H H 0 11.476 26.250 1.684 +CLN HMC3 HMC3 H H 0 11.584 24.823 2.356 +CLN HAC HAC H H 0 16.132 26.439 0.239 +CLN HBC HBC H H 0 16.321 24.179 0.947 +CLN HMD1 HMD1 H H 0 16.345 32.372 -0.080 +CLN HMD2 HMD2 H H 0 16.142 30.831 -0.334 +CLN HMD3 HMD3 H H 0 17.518 31.358 0.241 +CLN HAD1 HAD1 H H 0 16.322 34.253 3.104 +CLN HAD2 HAD2 H H 0 16.729 33.944 1.621 +CLN HBD1 HBD1 H H 0 18.732 32.873 2.479 +CLN HBD2 HBD2 H H 0 18.337 33.431 3.912 loop_ _chem_comp_tree.comp_id @@ -100,181 +101,260 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -CLN O2D n/a CGD START -CLN CGD O2D CBD . -CLN O1D CGD . . -CLN CBD CGD CAD . -CLN HBD1 CBD . . -CLN HBD2 CBD . . -CLN CAD CBD C3D . -CLN HAD1 CAD . . -CLN HAD2 CAD . . -CLN C3D CAD C4D . -CLN C2D C3D C1D . -CLN CMD C2D HMD1 . -CLN HMD3 CMD . . -CLN HMD2 CMD . . -CLN HMD1 CMD . . -CLN C1D C2D CHD . -CLN CHD C1D HHD . -CLN HHD CHD . . -CLN C4D C3D ND . -CLN CHA C4D HHA . -CLN HHA CHA . . -CLN ND C4D FE . -CLN FE ND NC . -CLN NB FE C4B . -CLN C4B NB C3B . -CLN C3B C4B C2B . -CLN CAB C3B CBB . -CLN HAB CAB . . -CLN CBB CAB HBB1 . -CLN HBB2 CBB . . -CLN HBB1 CBB . . -CLN C2B C3B C1B . -CLN CMB C2B HMB1 . -CLN HMB3 CMB . . -CLN HMB2 CMB . . -CLN HMB1 CMB . . -CLN C1B C2B CHB . -CLN CHB C1B HHB . -CLN HHB CHB . . -CLN NA FE C4A . -CLN C4A NA C3A . -CLN C3A C4A C2A . -CLN CMA C3A HMA1 . -CLN HMA3 CMA . . -CLN HMA2 CMA . . -CLN HMA1 CMA . . -CLN C2A C3A C1A . -CLN CAA C2A CBA . -CLN HAA1 CAA . . -CLN HAA2 CAA . . -CLN CBA CAA CGA . -CLN HBA1 CBA . . -CLN HBA2 CBA . . -CLN CGA CBA O1A . -CLN O2A CGA . . -CLN O1A CGA . . -CLN C1A C2A . . -CLN NC FE C4C . -CLN C4C NC C3C . -CLN C3C C4C CAC . -CLN H3C C3C . . -CLN CAC C3C CBC . -CLN HAC CAC . . -CLN CBC CAC S . -CLN HBC CBC . . -CLN S CBC C2C . -CLN C2C S C1C . -CLN CMC C2C HMC1 . -CLN HMC3 CMC . . -CLN HMC2 CMC . . -CLN HMC1 CMC . . -CLN C1C C2C CHC . -CLN CHC C1C HHC . -CLN HHC CHC . END -CLN CHA C1A . ADD -CLN CHB C4A . ADD -CLN CHC C4B . ADD -CLN CHD C4C . ADD -CLN NA C1A . ADD -CLN NB C1B . ADD -CLN NC C1C . ADD -CLN C2C C3C . ADD -CLN ND C1D . ADD +CLN O2D n/a CGD START +CLN CGD O2D CBD . +CLN O1D CGD . . +CLN CBD CGD CAD . +CLN HBD1 CBD . . +CLN HBD2 CBD . . +CLN CAD CBD C3D . +CLN HAD1 CAD . . +CLN HAD2 CAD . . +CLN C3D CAD C4D . +CLN C2D C3D C1D . +CLN CMD C2D HMD1 . +CLN HMD3 CMD . . +CLN HMD2 CMD . . +CLN HMD1 CMD . . +CLN C1D C2D CHD . +CLN CHD C1D HHD . +CLN HHD CHD . . +CLN C4D C3D ND . +CLN CHA C4D HHA . +CLN HHA CHA . . +CLN ND C4D FE . +CLN FE ND NC . +CLN NB FE C4B . +CLN C4B NB C3B . +CLN C3B C4B C2B . +CLN CAB C3B CBB . +CLN HAB CAB . . +CLN CBB CAB HBB1 . +CLN HBB2 CBB . . +CLN HBB1 CBB . . +CLN C2B C3B C1B . +CLN CMB C2B HMB1 . +CLN HMB3 CMB . . +CLN HMB2 CMB . . +CLN HMB1 CMB . . +CLN C1B C2B CHB . +CLN CHB C1B HHB . +CLN HHB CHB . . +CLN NA FE C4A . +CLN C4A NA C3A . +CLN C3A C4A C2A . +CLN CMA C3A HMA1 . +CLN HMA3 CMA . . +CLN HMA2 CMA . . +CLN HMA1 CMA . . +CLN C2A C3A C1A . +CLN CAA C2A CBA . +CLN HAA1 CAA . . +CLN HAA2 CAA . . +CLN CBA CAA CGA . +CLN HBA1 CBA . . +CLN HBA2 CBA . . +CLN CGA CBA O1A . +CLN O2A CGA . . +CLN O1A CGA . . +CLN C1A C2A . . +CLN NC FE C4C . +CLN C4C NC C3C . +CLN C3C C4C CAC . +CLN H3C C3C . . +CLN CAC C3C CBC . +CLN HAC CAC . . +CLN CBC CAC S . +CLN HBC CBC . . +CLN S CBC C2C . +CLN C2C S C1C . +CLN CMC C2C HMC1 . +CLN HMC3 CMC . . +CLN HMC2 CMC . . +CLN HMC1 CMC . . +CLN C1C C2C CHC . +CLN CHC C1C HHC . +CLN HHC CHC . END +CLN CHA C1A . ADD +CLN CHB C4A . ADD +CLN CHC C4B . ADD +CLN CHD C4C . ADD +CLN NA C1A . ADD +CLN NB C1B . ADD +CLN NC C1C . ADD +CLN C2C C3C . ADD +CLN ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CLN CHA C(C[5a]C[5a]N[5a])2(H) +CLN CHB C(C[5a]C[5a]N[5a])2(H) +CLN CHC C(C[5a]C[5a]N[5a])(C[5]C[5,5]N[5])(H) +CLN CHD C(C[5a]C[5a]N[5a])(C[5]C[5,5]N[5])(H) +CLN NA N[5a](C[5a]C[5a]C)2{2|C<4>} +CLN C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CLN C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +CLN C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +CLN C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CLN CMA C(C[5a]C[5a]2)(H)3 +CLN CAA C(C[5a]C[5a]2)(CCHH)(H)2 +CLN CBA C(CC[5a]HH)(COO)(H)2 +CLN CGA C(CCHH)(O)2 +CLN O1A O(CCO) +CLN O2A O(CCO) +CLN NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +CLN C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +CLN C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +CLN C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +CLN C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +CLN CMB C(C[5a]C[5a]2)(H)3 +CLN CAB C(C[5a]C[5a]2)(CHH)(H) +CLN CBB C(CC[5a]H)(H)2 +CLN NC N[5](C[5]C[5,5]C)2{1|C<3>,1|C<4>,1|H<1>,1|S<2>} +CLN C1C C[5](C[5,5]C[5,5]S[5]C)(N[5]C[5])(CC[5a]H){1|H<1>,3|C<3>} +CLN C2C C[5,5](C[5,5]C[5]2H)(C[5]N[5]C)(S[5]C[5])(CH3){1|C<3>,2|H<1>} +CLN C3C C[5,5](C[5,5]C[5]S[5]C)(C[5]C[5]H)(C[5]N[5]C)(H){1|C<3>,1|H<1>} +CLN C4C C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5])(CC[5a]H){1|C<4>,1|H<1>,1|S<2>,2|C<3>} +CLN CMC C(C[5,5]C[5,5]C[5]S[5])(H)3 +CLN CAC C[5](C[5,5]C[5,5]C[5]H)(C[5]S[5]H)(H){1|C<4>,1|N<2>,2|C<3>} +CLN CBC C[5](C[5]C[5,5]H)(S[5]C[5,5])(H){1|C<4>,1|H<1>,2|C<3>} +CLN S S[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]H){1|N<2>,2|C<3>,2|H<1>} +CLN ND N[5a](C[5a]C[5a]C)2{2|C<4>} +CLN C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +CLN C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +CLN C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +CLN C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CLN CMD C(C[5a]C[5a]2)(H)3 +CLN CAD C(C[5a]C[5a]2)(CCHH)(H)2 +CLN CBD C(CC[5a]HH)(COO)(H)2 +CLN CGD C(CCHH)(O)2 +CLN O1D O(CCO) +CLN O2D O(CCO) +CLN HHA H(CC[5a]2) +CLN HHB H(CC[5a]2) +CLN HHC H(CC[5a]C[5]) +CLN HHD H(CC[5a]C[5]) +CLN HMA1 H(CC[5a]HH) +CLN HMA2 H(CC[5a]HH) +CLN HMA3 H(CC[5a]HH) +CLN HAA1 H(CC[5a]CH) +CLN HAA2 H(CC[5a]CH) +CLN HBA1 H(CCCH) +CLN HBA2 H(CCCH) +CLN HMB1 H(CC[5a]HH) +CLN HMB2 H(CC[5a]HH) +CLN HMB3 H(CC[5a]HH) +CLN HAB H(CC[5a]C) +CLN HBB1 H(CCH) +CLN HBB2 H(CCH) +CLN H3C H(C[5,5]C[5,5]C[5]2) +CLN HMC1 H(CC[5,5]HH) +CLN HMC2 H(CC[5,5]HH) +CLN HMC3 H(CC[5,5]HH) +CLN HAC H(C[5]C[5,5]C[5]) +CLN HBC H(C[5]C[5]S[5]) +CLN HMD1 H(CC[5a]HH) +CLN HMD2 H(CC[5a]HH) +CLN HMD3 H(CC[5a]HH) +CLN HAD1 H(CC[5a]CH) +CLN HAD2 H(CC[5a]CH) +CLN HBD1 H(CCCH) +CLN HBD2 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CLN NA FE single 1.945 0.020 1.945 0.020 -CLN NB FE single 1.945 0.020 1.945 0.020 -CLN NC FE single 1.855 0.020 1.855 0.020 -CLN FE ND single 1.945 0.020 1.945 0.020 -CLN CHA C1A double 1.483 0.020 1.483 0.020 -CLN CHA C4D single 1.483 0.020 1.483 0.020 -CLN HHA CHA single 1.082 0.013 0.975 0.010 -CLN CHB C4A single 1.483 0.020 1.483 0.020 -CLN CHB C1B double 1.483 0.020 1.483 0.020 -CLN HHB CHB single 1.082 0.013 0.975 0.010 -CLN CHC C4B double 1.483 0.020 1.483 0.020 -CLN CHC C1C single 1.475 0.020 1.475 0.020 -CLN HHC CHC single 1.082 0.013 0.975 0.010 -CLN CHD C4C double 1.340 0.020 1.340 0.020 -CLN CHD C1D single 1.483 0.020 1.483 0.020 -CLN HHD CHD single 1.082 0.013 0.975 0.010 -CLN NA C1A single 1.455 0.020 1.455 0.020 -CLN C4A NA double 1.455 0.020 1.455 0.020 -CLN C1A C2A single 1.490 0.020 1.490 0.020 -CLN C2A C3A double 1.490 0.020 1.490 0.020 -CLN CAA C2A single 1.510 0.020 1.510 0.020 -CLN C3A C4A single 1.490 0.020 1.490 0.020 -CLN CMA C3A single 1.506 0.020 1.506 0.020 -CLN HMA1 CMA single 1.089 0.010 0.989 0.005 -CLN HMA2 CMA single 1.089 0.010 0.989 0.005 -CLN HMA3 CMA single 1.089 0.010 0.989 0.005 -CLN CBA CAA single 1.524 0.020 1.524 0.020 -CLN HAA1 CAA single 1.089 0.010 0.989 0.005 -CLN HAA2 CAA single 1.089 0.010 0.989 0.005 -CLN CGA CBA single 1.510 0.020 1.510 0.020 -CLN HBA1 CBA single 1.089 0.010 0.989 0.005 -CLN HBA2 CBA single 1.089 0.010 0.989 0.005 -CLN O1A CGA deloc 1.250 0.020 1.250 0.020 -CLN O2A CGA deloc 1.250 0.020 1.250 0.020 -CLN NB C1B single 1.455 0.020 1.455 0.020 -CLN C4B NB single 1.455 0.020 1.455 0.020 -CLN C1B C2B single 1.490 0.020 1.490 0.020 -CLN C2B C3B double 1.490 0.020 1.490 0.020 -CLN CMB C2B single 1.506 0.020 1.506 0.020 -CLN C3B C4B single 1.490 0.020 1.490 0.020 -CLN CAB C3B single 1.483 0.020 1.483 0.020 -CLN HMB1 CMB single 1.089 0.010 0.989 0.005 -CLN HMB2 CMB single 1.089 0.010 0.989 0.005 -CLN HMB3 CMB single 1.089 0.010 0.989 0.005 -CLN CBB CAB double 1.320 0.020 1.320 0.020 -CLN HAB CAB single 1.082 0.013 0.975 0.010 -CLN HBB1 CBB single 1.082 0.013 0.975 0.010 -CLN HBB2 CBB single 1.082 0.013 0.975 0.010 -CLN NC C1C double 1.260 0.020 1.260 0.020 -CLN C4C NC single 1.330 0.020 1.330 0.020 -CLN C1C C2C single 1.507 0.020 1.507 0.020 -CLN C2C C3C single 1.524 0.020 1.524 0.020 -CLN CMC C2C single 1.524 0.020 1.524 0.020 -CLN C2C S single 1.762 0.020 1.762 0.020 -CLN C3C C4C single 1.500 0.020 1.500 0.020 -CLN CAC C3C single 1.510 0.020 1.510 0.020 -CLN H3C C3C single 1.089 0.010 0.989 0.005 -CLN HMC1 CMC single 1.089 0.010 0.989 0.005 -CLN HMC2 CMC single 1.089 0.010 0.989 0.005 -CLN HMC3 CMC single 1.089 0.010 0.989 0.005 -CLN CBC CAC double 1.330 0.020 1.330 0.020 -CLN HAC CAC single 1.082 0.013 0.975 0.010 -CLN S CBC single 1.665 0.020 1.665 0.020 -CLN HBC CBC single 1.082 0.013 0.975 0.010 -CLN ND C1D single 1.455 0.020 1.455 0.020 -CLN ND C4D single 1.455 0.020 1.455 0.020 -CLN C1D C2D double 1.490 0.020 1.490 0.020 -CLN C2D C3D single 1.490 0.020 1.490 0.020 -CLN CMD C2D single 1.506 0.020 1.506 0.020 -CLN C4D C3D double 1.490 0.020 1.490 0.020 -CLN C3D CAD single 1.510 0.020 1.510 0.020 -CLN HMD1 CMD single 1.089 0.010 0.989 0.005 -CLN HMD2 CMD single 1.089 0.010 0.989 0.005 -CLN HMD3 CMD single 1.089 0.010 0.989 0.005 -CLN CAD CBD single 1.524 0.020 1.524 0.020 -CLN HAD1 CAD single 1.089 0.010 0.989 0.005 -CLN HAD2 CAD single 1.089 0.010 0.989 0.005 -CLN CBD CGD single 1.510 0.020 1.510 0.020 -CLN HBD1 CBD single 1.089 0.010 0.989 0.005 -CLN HBD2 CBD single 1.089 0.010 0.989 0.005 -CLN O1D CGD deloc 1.250 0.020 1.250 0.020 -CLN CGD O2D deloc 1.250 0.020 1.250 0.020 +CLN FE NA SINGLE n 1.99 0.03 1.99 0.03 +CLN FE NB SINGLE n 1.99 0.03 1.99 0.03 +CLN FE NC SINGLE n 1.99 0.03 1.99 0.03 +CLN FE ND SINGLE n 1.99 0.03 1.99 0.03 +CLN CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +CLN CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +CLN CHB C4A SINGLE n 1.393 0.0200 1.393 0.0200 +CLN CHB C1B DOUBLE n 1.393 0.0200 1.393 0.0200 +CLN CHC C4B DOUBLE n 1.440 0.0200 1.440 0.0200 +CLN CHC C1C SINGLE n 1.385 0.0200 1.385 0.0200 +CLN CHD C4C DOUBLE n 1.385 0.0200 1.385 0.0200 +CLN CHD C1D SINGLE n 1.435 0.0190 1.435 0.0190 +CLN NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +CLN NA C4A DOUBLE y 1.350 0.0200 1.350 0.0200 +CLN C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +CLN C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +CLN C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +CLN C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +CLN C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +CLN CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +CLN CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +CLN CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +CLN CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +CLN NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +CLN NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +CLN C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +CLN C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 +CLN C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +CLN C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +CLN C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +CLN CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +CLN NC C1C DOUBLE n 1.357 0.0200 1.357 0.0200 +CLN NC C4C SINGLE n 1.357 0.0200 1.357 0.0200 +CLN C1C C2C SINGLE n 1.516 0.0190 1.516 0.0190 +CLN C2C C3C SINGLE n 1.560 0.0185 1.560 0.0185 +CLN C2C CMC SINGLE n 1.510 0.0100 1.510 0.0100 +CLN C2C S SINGLE n 1.843 0.0105 1.843 0.0105 +CLN C3C C4C SINGLE n 1.519 0.0136 1.519 0.0136 +CLN C3C CAC SINGLE n 1.504 0.0110 1.504 0.0110 +CLN CAC CBC DOUBLE n 1.355 0.0200 1.355 0.0200 +CLN CBC S SINGLE n 1.720 0.0100 1.720 0.0100 +CLN ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +CLN ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +CLN C1D C2D DOUBLE y 1.361 0.0165 1.361 0.0165 +CLN C2D C3D SINGLE y 1.361 0.0149 1.361 0.0149 +CLN C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +CLN C3D C4D DOUBLE y 1.374 0.0147 1.374 0.0147 +CLN C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +CLN CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +CLN CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +CLN CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +CLN CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +CLN CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +CLN CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +CLN CHC HHC SINGLE n 1.085 0.0150 0.944 0.0100 +CLN CHD HHD SINGLE n 1.085 0.0150 0.944 0.0100 +CLN CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +CLN CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +CLN CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +CLN CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +CLN CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +CLN CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +CLN CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +CLN CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +CLN CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +CLN CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +CLN CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +CLN CBB HBB1 SINGLE n 1.085 0.0150 0.943 0.0100 +CLN CBB HBB2 SINGLE n 1.085 0.0150 0.943 0.0100 +CLN C3C H3C SINGLE n 1.092 0.0100 0.985 0.0104 +CLN CMC HMC1 SINGLE n 1.092 0.0100 0.969 0.0151 +CLN CMC HMC2 SINGLE n 1.092 0.0100 0.969 0.0151 +CLN CMC HMC3 SINGLE n 1.092 0.0100 0.969 0.0151 +CLN CAC HAC SINGLE n 1.085 0.0150 0.946 0.0171 +CLN CBC HBC SINGLE n 1.085 0.0150 0.942 0.0200 +CLN CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +CLN CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +CLN CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +CLN CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +CLN CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +CLN CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +CLN CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -283,157 +363,157 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CLN O2D CGD O1D 123.000 3.000 -CLN O2D CGD CBD 118.500 3.000 -CLN O1D CGD CBD 118.500 3.000 -CLN CGD CBD HBD1 109.470 3.000 -CLN CGD CBD HBD2 109.470 3.000 -CLN CGD CBD CAD 109.470 3.000 -CLN HBD1 CBD HBD2 107.900 3.000 -CLN HBD1 CBD CAD 109.470 3.000 -CLN HBD2 CBD CAD 109.470 3.000 -CLN CBD CAD HAD1 109.470 3.000 -CLN CBD CAD HAD2 109.470 3.000 -CLN CBD CAD C3D 109.470 3.000 -CLN HAD1 CAD HAD2 107.900 3.000 -CLN HAD1 CAD C3D 109.470 3.000 -CLN HAD2 CAD C3D 109.470 3.000 -CLN CAD C3D C2D 126.000 3.000 -CLN CAD C3D C4D 126.000 3.000 -CLN C2D C3D C4D 108.000 3.000 -CLN C3D C2D CMD 126.000 3.000 -CLN C3D C2D C1D 108.000 3.000 -CLN CMD C2D C1D 126.000 3.000 -CLN C2D CMD HMD3 109.470 3.000 -CLN C2D CMD HMD2 109.470 3.000 -CLN C2D CMD HMD1 109.470 3.000 -CLN HMD3 CMD HMD2 109.470 3.000 -CLN HMD3 CMD HMD1 109.470 3.000 -CLN HMD2 CMD HMD1 109.470 3.000 -CLN C2D C1D CHD 117.000 3.000 -CLN C2D C1D ND 108.000 3.000 -CLN CHD C1D ND 108.000 3.000 -CLN C1D CHD HHD 120.000 3.000 -CLN C1D CHD C4C 120.000 3.000 -CLN HHD CHD C4C 120.000 3.000 -CLN C3D C4D CHA 117.000 3.000 -CLN C3D C4D ND 108.000 3.000 -CLN CHA C4D ND 108.000 3.000 -CLN C4D CHA HHA 120.000 3.000 -CLN C4D CHA C1A 120.000 3.000 -CLN HHA CHA C1A 120.000 3.000 -CLN C4D ND FE 109.500 3.000 -CLN C4D ND C1D 109.500 3.000 -CLN FE ND C1D 109.500 3.000 -CLN ND FE NB 180.000 3.000 -CLN ND FE NA 90.000 3.000 -CLN ND FE NC 90.000 3.000 -CLN NB FE NA 90.000 3.000 -CLN NB FE NC 90.000 3.000 -CLN NA FE NC 180.000 3.000 -CLN FE NB C4B 109.500 3.000 -CLN FE NB C1B 109.500 3.000 -CLN C4B NB C1B 109.500 3.000 -CLN NB C4B C3B 108.000 3.000 -CLN NB C4B CHC 108.000 3.000 -CLN C3B C4B CHC 117.000 3.000 -CLN C4B C3B CAB 117.000 3.000 -CLN C4B C3B C2B 108.000 3.000 -CLN CAB C3B C2B 117.000 3.000 -CLN C3B CAB HAB 120.000 3.000 -CLN C3B CAB CBB 120.000 3.000 -CLN HAB CAB CBB 120.000 3.000 -CLN CAB CBB HBB2 120.000 3.000 -CLN CAB CBB HBB1 120.000 3.000 -CLN HBB2 CBB HBB1 120.000 3.000 -CLN C3B C2B CMB 126.000 3.000 -CLN C3B C2B C1B 108.000 3.000 -CLN CMB C2B C1B 126.000 3.000 -CLN C2B CMB HMB3 109.470 3.000 -CLN C2B CMB HMB2 109.470 3.000 -CLN C2B CMB HMB1 109.470 3.000 -CLN HMB3 CMB HMB2 109.470 3.000 -CLN HMB3 CMB HMB1 109.470 3.000 -CLN HMB2 CMB HMB1 109.470 3.000 -CLN C2B C1B CHB 117.000 3.000 -CLN C2B C1B NB 108.000 3.000 -CLN CHB C1B NB 108.000 3.000 -CLN C1B CHB HHB 120.000 3.000 -CLN C1B CHB C4A 120.000 3.000 -CLN HHB CHB C4A 120.000 3.000 -CLN FE NA C4A 109.500 3.000 -CLN FE NA C1A 109.500 3.000 -CLN C4A NA C1A 109.500 3.000 -CLN NA C4A C3A 108.000 3.000 -CLN NA C4A CHB 108.000 3.000 -CLN C3A C4A CHB 117.000 3.000 -CLN C4A C3A CMA 126.000 3.000 -CLN C4A C3A C2A 108.000 3.000 -CLN CMA C3A C2A 126.000 3.000 -CLN C3A CMA HMA3 109.470 3.000 -CLN C3A CMA HMA2 109.470 3.000 -CLN C3A CMA HMA1 109.470 3.000 -CLN HMA3 CMA HMA2 109.470 3.000 -CLN HMA3 CMA HMA1 109.470 3.000 -CLN HMA2 CMA HMA1 109.470 3.000 -CLN C3A C2A CAA 126.000 3.000 -CLN C3A C2A C1A 108.000 3.000 -CLN CAA C2A C1A 126.000 3.000 -CLN C2A CAA HAA1 109.470 3.000 -CLN C2A CAA HAA2 109.470 3.000 -CLN C2A CAA CBA 109.470 3.000 -CLN HAA1 CAA HAA2 107.900 3.000 -CLN HAA1 CAA CBA 109.470 3.000 -CLN HAA2 CAA CBA 109.470 3.000 -CLN CAA CBA HBA1 109.470 3.000 -CLN CAA CBA HBA2 109.470 3.000 -CLN CAA CBA CGA 109.470 3.000 -CLN HBA1 CBA HBA2 107.900 3.000 -CLN HBA1 CBA CGA 109.470 3.000 -CLN HBA2 CBA CGA 109.470 3.000 -CLN CBA CGA O2A 118.500 3.000 -CLN CBA CGA O1A 118.500 3.000 -CLN O2A CGA O1A 123.000 3.000 -CLN C2A C1A CHA 117.000 3.000 -CLN C2A C1A NA 108.000 3.000 -CLN CHA C1A NA 108.000 3.000 -CLN FE NC C4C 120.000 3.000 -CLN FE NC C1C 120.000 3.000 -CLN C4C NC C1C 120.000 3.000 -CLN NC C4C C3C 116.500 3.000 -CLN NC C4C CHD 116.500 3.000 -CLN C3C C4C CHD 120.000 3.000 -CLN C4C C3C H3C 108.810 3.000 -CLN C4C C3C CAC 109.470 3.000 -CLN C4C C3C C2C 109.470 3.000 -CLN H3C C3C CAC 108.810 3.000 -CLN H3C C3C C2C 108.340 3.000 -CLN CAC C3C C2C 109.470 3.000 -CLN C3C CAC HAC 120.000 3.000 -CLN C3C CAC CBC 120.000 3.000 -CLN HAC CAC CBC 120.000 3.000 -CLN CAC CBC HBC 120.000 3.000 -CLN CAC CBC S 120.000 3.000 -CLN HBC CBC S 120.000 3.000 -CLN CBC S C2C 97.525 3.000 -CLN S C2C CMC 109.500 3.000 -CLN S C2C C1C 109.500 3.000 -CLN S C2C C3C 109.500 3.000 -CLN CMC C2C C1C 109.470 3.000 -CLN CMC C2C C3C 111.000 3.000 -CLN C1C C2C C3C 109.470 3.000 -CLN C2C CMC HMC3 109.470 3.000 -CLN C2C CMC HMC2 109.470 3.000 -CLN C2C CMC HMC1 109.470 3.000 -CLN HMC3 CMC HMC2 109.470 3.000 -CLN HMC3 CMC HMC1 109.470 3.000 -CLN HMC2 CMC HMC1 109.470 3.000 -CLN C2C C1C CHC 120.000 3.000 -CLN C2C C1C NC 116.500 3.000 -CLN CHC C1C NC 116.500 3.000 -CLN C1C CHC HHC 120.000 3.000 -CLN C1C CHC C4B 120.000 3.000 -CLN HHC CHC C4B 120.000 3.000 +CLN FE NA C1A 127.3755 5.0 +CLN FE NA C4A 127.3755 5.0 +CLN FE NB C1B 127.1020 5.0 +CLN FE NB C4B 127.1020 5.0 +CLN FE NC C1C 125.6290 5.0 +CLN FE NC C4C 125.6290 5.0 +CLN FE ND C1D 127.3755 5.0 +CLN FE ND C4D 127.3755 5.0 +CLN C1A CHA C4D 124.237 3.00 +CLN C1A CHA HHA 117.882 3.00 +CLN C4D CHA HHA 117.882 3.00 +CLN C4A CHB C1B 124.237 3.00 +CLN C4A CHB HHB 117.882 3.00 +CLN C1B CHB HHB 117.882 3.00 +CLN C4B CHC C1C 125.934 3.00 +CLN C4B CHC HHC 116.653 3.00 +CLN C1C CHC HHC 117.413 2.75 +CLN C4C CHD C1D 125.934 3.00 +CLN C4C CHD HHD 117.413 2.75 +CLN C1D CHD HHD 116.653 3.00 +CLN C1A NA C4A 105.249 3.00 +CLN CHA C1A NA 122.751 3.00 +CLN CHA C1A C2A 128.506 3.00 +CLN NA C1A C2A 108.743 1.50 +CLN C1A C2A C3A 108.632 3.00 +CLN C1A C2A CAA 125.377 3.00 +CLN C3A C2A CAA 125.990 1.50 +CLN C2A C3A C4A 108.632 3.00 +CLN C2A C3A CMA 124.744 3.00 +CLN C4A C3A CMA 126.624 1.50 +CLN CHB C4A NA 122.751 3.00 +CLN CHB C4A C3A 128.506 3.00 +CLN NA C4A C3A 108.743 1.50 +CLN C3A CMA HMA1 109.572 1.50 +CLN C3A CMA HMA2 109.572 1.50 +CLN C3A CMA HMA3 109.572 1.50 +CLN HMA1 CMA HMA2 109.322 1.87 +CLN HMA1 CMA HMA3 109.322 1.87 +CLN HMA2 CMA HMA3 109.322 1.87 +CLN C2A CAA CBA 113.932 3.00 +CLN C2A CAA HAA1 109.001 1.50 +CLN C2A CAA HAA2 109.001 1.50 +CLN CBA CAA HAA1 108.631 1.50 +CLN CBA CAA HAA2 108.631 1.50 +CLN HAA1 CAA HAA2 107.419 2.31 +CLN CAA CBA CGA 114.716 3.00 +CLN CAA CBA HBA1 108.790 1.50 +CLN CAA CBA HBA2 108.790 1.50 +CLN CGA CBA HBA1 108.586 1.50 +CLN CGA CBA HBA2 108.586 1.50 +CLN HBA1 CBA HBA2 107.505 1.50 +CLN CBA CGA O1A 117.968 3.00 +CLN CBA CGA O2A 117.968 3.00 +CLN O1A CGA O2A 124.063 1.82 +CLN C1B NB C4B 105.796 3.00 +CLN CHB C1B NB 122.477 3.00 +CLN CHB C1B C2B 128.232 3.00 +CLN NB C1B C2B 109.291 1.50 +CLN C1B C2B C3B 108.186 3.00 +CLN C1B C2B CMB 126.778 1.50 +CLN C3B C2B CMB 125.036 3.00 +CLN C2B C3B C4B 107.432 3.00 +CLN C2B C3B CAB 125.770 3.00 +CLN C4B C3B CAB 126.798 3.00 +CLN CHC C4B NB 121.757 3.00 +CLN CHC C4B C3B 128.949 3.00 +CLN NB C4B C3B 109.294 2.29 +CLN C2B CMB HMB1 109.572 1.50 +CLN C2B CMB HMB2 109.572 1.50 +CLN C2B CMB HMB3 109.572 1.50 +CLN HMB1 CMB HMB2 109.322 1.87 +CLN HMB1 CMB HMB3 109.322 1.87 +CLN HMB2 CMB HMB3 109.322 1.87 +CLN C3B CAB CBB 127.109 3.00 +CLN C3B CAB HAB 116.019 1.61 +CLN CBB CAB HAB 116.872 2.59 +CLN CAB CBB HBB1 119.970 1.50 +CLN CAB CBB HBB2 119.970 1.50 +CLN HBB1 CBB HBB2 120.061 1.50 +CLN C1C NC C4C 108.742 1.50 +CLN CHC C1C NC 122.383 3.00 +CLN CHC C1C C2C 124.398 3.00 +CLN NC C1C C2C 113.219 3.00 +CLN C1C C2C C3C 103.918 2.56 +CLN C1C C2C CMC 112.374 3.00 +CLN C1C C2C S 111.436 3.00 +CLN C3C C2C CMC 115.105 3.00 +CLN C3C C2C S 107.749 3.00 +CLN CMC C2C S 110.099 3.00 +CLN C2C C3C C4C 103.918 2.56 +CLN C2C C3C CAC 103.918 2.56 +CLN C2C C3C H3C 111.542 2.50 +CLN C4C C3C CAC 111.118 3.00 +CLN C4C C3C H3C 110.831 2.66 +CLN CAC C3C H3C 111.602 1.50 +CLN CHD C4C NC 122.383 3.00 +CLN CHD C4C C3C 124.398 3.00 +CLN NC C4C C3C 113.219 3.00 +CLN C2C CMC HMC1 109.464 1.50 +CLN C2C CMC HMC2 109.464 1.50 +CLN C2C CMC HMC3 109.464 1.50 +CLN HMC1 CMC HMC2 109.325 2.12 +CLN HMC1 CMC HMC3 109.325 2.12 +CLN HMC2 CMC HMC3 109.325 2.12 +CLN C3C CAC CBC 110.575 3.00 +CLN C3C CAC HAC 123.576 1.50 +CLN CBC CAC HAC 125.849 3.00 +CLN CAC CBC S 114.940 3.00 +CLN CAC CBC HBC 123.964 3.00 +CLN S CBC HBC 121.096 1.50 +CLN C2C S CBC 91.970 3.00 +CLN C1D ND C4D 105.249 3.00 +CLN CHD C1D ND 122.751 3.00 +CLN CHD C1D C2D 128.506 3.00 +CLN ND C1D C2D 108.743 1.50 +CLN C1D C2D C3D 108.632 3.00 +CLN C1D C2D CMD 126.624 1.50 +CLN C3D C2D CMD 124.744 3.00 +CLN C2D C3D C4D 108.632 3.00 +CLN C2D C3D CAD 125.990 1.50 +CLN C4D C3D CAD 125.377 3.00 +CLN CHA C4D ND 122.751 3.00 +CLN CHA C4D C3D 128.506 3.00 +CLN ND C4D C3D 108.743 1.50 +CLN C2D CMD HMD1 109.572 1.50 +CLN C2D CMD HMD2 109.572 1.50 +CLN C2D CMD HMD3 109.572 1.50 +CLN HMD1 CMD HMD2 109.322 1.87 +CLN HMD1 CMD HMD3 109.322 1.87 +CLN HMD2 CMD HMD3 109.322 1.87 +CLN C3D CAD CBD 113.932 3.00 +CLN C3D CAD HAD1 109.001 1.50 +CLN C3D CAD HAD2 109.001 1.50 +CLN CBD CAD HAD1 108.631 1.50 +CLN CBD CAD HAD2 108.631 1.50 +CLN HAD1 CAD HAD2 107.419 2.31 +CLN CAD CBD CGD 114.716 3.00 +CLN CAD CBD HBD1 108.790 1.50 +CLN CAD CBD HBD2 108.790 1.50 +CLN CGD CBD HBD1 108.586 1.50 +CLN CGD CBD HBD2 108.586 1.50 +CLN HBD1 CBD HBD2 107.505 1.50 +CLN CBD CGD O1D 117.968 3.00 +CLN CBD CGD O2D 117.968 3.00 +CLN O1D CGD O2D 124.063 1.82 +CLN NC FE ND 89.93 5.67 +CLN NC FE NB 89.93 5.67 +CLN NC FE NA 175.1 7.51 +CLN ND FE NB 175.1 7.51 +CLN ND FE NA 89.93 5.67 +CLN NB FE NA 89.93 5.67 loop_ _chem_comp_tor.comp_id @@ -445,54 +525,50 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CLN var_1 O2D CGD CBD CAD 120.002 20.000 3 -CLN var_2 CGD CBD CAD C3D 167.699 20.000 3 -CLN var_3 CBD CAD C3D C4D 80.138 20.000 2 -CLN CONST_1 CAD C3D C2D C1D 180.000 0.000 0 -CLN var_4 C3D C2D CMD HMD1 3.588 20.000 1 -CLN CONST_2 C3D C2D C1D CHD 180.000 0.000 0 -CLN var_5 C2D C1D CHD C4C 150.000 20.000 1 -CLN var_6 C1D CHD C4C NC 30.000 20.000 1 -CLN CONST_3 CAD C3D C4D ND 180.000 0.000 0 -CLN var_7 C3D C4D CHA C1A -150.000 20.000 1 -CLN var_8 C4D CHA C1A C2A 180.000 20.000 1 -CLN CONST_4 C3D C4D ND FE 150.000 0.000 0 -CLN CONST_5 C4D ND C1D C2D 0.000 0.000 0 -CLN var_9 C4D ND FE NA 0.000 20.000 1 -CLN var_10 C1B NB FE NA 0.000 20.000 1 -CLN CONST_6 FE NB C1B C2B 180.000 0.000 0 -CLN CONST_7 FE NB C4B C3B 180.000 0.000 0 -CLN CONST_8 NB C4B C3B C2B 0.000 0.000 0 -CLN var_11 C4B C3B CAB CBB 87.432 20.000 1 -CLN CONST_9 C3B CAB CBB HBB1 -0.012 0.000 0 -CLN CONST_10 C4B C3B C2B C1B 0.000 0.000 0 -CLN var_12 C3B C2B CMB HMB1 -1.855 20.000 1 -CLN CONST_11 C3B C2B C1B CHB 180.000 0.000 0 -CLN var_13 C2B C1B CHB C4A 180.000 20.000 1 -CLN var_14 C1B CHB C4A NA -30.000 20.000 1 -CLN var_15 C1A NA FE ND 0.000 20.000 1 -CLN CONST_12 FE NA C1A C2A 180.000 0.000 0 -CLN CONST_13 FE NA C4A C3A 180.000 0.000 0 -CLN CONST_14 NA C4A C3A C2A 0.000 0.000 0 -CLN var_16 C4A C3A CMA HMA1 3.682 20.000 1 -CLN CONST_15 C4A C3A C2A C1A 0.000 0.000 0 -CLN var_17 C3A C2A CAA CBA -77.273 20.000 2 -CLN var_18 C2A CAA CBA CGA -54.947 20.000 3 -CLN var_19 CAA CBA CGA O1A -54.923 20.000 3 -CLN CONST_16 C3A C2A C1A CHA 180.000 0.000 0 -CLN var_20 C4C NC FE ND 0.000 20.000 1 -CLN CONST_17 FE NC C1C C2C 180.000 0.000 0 -CLN CONST_18 FE NC C4C C3C 180.000 0.000 0 -CLN var_21 NC C4C C3C CAC 180.000 20.000 3 -CLN var_22 C4C C3C CAC CBC 150.000 20.000 1 -CLN var_23 C3C CAC CBC S 0.000 20.000 1 -CLN var_24 CAC CBC S C2C 30.000 20.000 1 -CLN var_25 CBC S C2C C1C -120.000 20.000 1 -CLN var_26 S C2C C3C C4C -120.000 20.000 1 -CLN var_27 S C2C CMC HMC1 -43.001 20.000 1 -CLN var_28 S C2C C1C CHC -60.000 20.000 1 -CLN var_29 C2C C1C CHC C4B 180.000 20.000 1 -CLN var_30 C1C CHC C4B NB 0.000 20.000 1 +CLN sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +CLN sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +CLN sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +CLN sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +CLN const_0 CHB C1B NB C4B 180.000 0.0 1 +CLN const_1 CHC C4B NB C1B 180.000 0.0 1 +CLN const_2 CHB C1B C2B CMB 0.000 0.0 1 +CLN const_3 CMB C2B C3B CAB 0.000 0.0 1 +CLN sp2_sp3_2 C1B C2B CMB HMB1 150.000 20.0 6 +CLN const_4 CAB C3B C4B CHC 0.000 0.0 1 +CLN sp2_sp2_3 C2B C3B CAB CBB 180.000 5.0 2 +CLN sp2_sp2_4 NB C1B CHB C4A 0.000 5.0 2 +CLN sp2_sp2_5 NA C4A CHB C1B 0.000 5.0 2 +CLN sp2_sp2_6 C3B CAB CBB HBB1 180.000 5.0 2 +CLN sp2_sp2_7 CHC C1C NC C4C 180.000 5.0 1 +CLN sp2_sp2_8 CHD C4C NC C1C 180.000 5.0 1 +CLN sp2_sp3_3 CHC C1C C2C CMC -60.000 20.0 6 +CLN sp3_sp3_2 CMC C2C C3C C4C -60.000 10.0 3 +CLN sp3_sp3_3 C1C C2C CMC HMC1 180.000 10.0 3 +CLN sp2_sp3_4 CMC C2C S CBC -60.000 20.0 3 +CLN sp2_sp3_5 CHD C4C C3C C2C 180.000 20.0 6 +CLN sp2_sp3_6 CBC CAC C3C C2C 0.000 20.0 6 +CLN sp2_sp2_9 C3C CAC CBC S 0.000 5.0 1 +CLN sp2_sp2_10 NB C4B CHC C1C 0.000 5.0 2 +CLN sp2_sp2_11 NC C1C CHC C4B 0.000 5.0 2 +CLN sp2_sp2_12 CAC CBC S C2C 0.000 5.0 1 +CLN const_5 CHD C1D ND C4D 180.000 0.0 1 +CLN const_6 CHA C4D ND C1D 180.000 0.0 1 +CLN const_7 CHD C1D C2D CMD 0.000 0.0 1 +CLN const_8 CMD C2D C3D CAD 0.000 0.0 1 +CLN sp2_sp3_7 C1D C2D CMD HMD1 150.000 20.0 6 +CLN const_9 CAD C3D C4D CHA 0.000 0.0 1 +CLN sp2_sp3_8 C2D C3D CAD CBD -90.000 20.0 6 +CLN sp3_sp3_4 C3D CAD CBD CGD 180.000 10.0 3 +CLN sp2_sp3_9 O1D CGD CBD CAD 120.000 20.0 6 +CLN sp2_sp2_13 NC C4C CHD C1D 0.000 5.0 2 +CLN sp2_sp2_14 ND C1D CHD C4C 0.000 5.0 2 +CLN const_10 CHA C1A NA C4A 180.000 0.0 1 +CLN const_11 CHB C4A NA C1A 180.000 0.0 1 +CLN const_12 CHA C1A C2A CAA 0.000 0.0 1 +CLN sp2_sp3_10 C1A C2A CAA CBA -90.000 20.0 6 +CLN const_13 CAA C2A C3A CMA 0.000 0.0 1 +CLN const_14 CMA C3A C4A CHB 0.000 0.0 1 +CLN sp2_sp3_11 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -502,103 +578,144 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -CLN chir_01 NA FE C1A C4A negativ -CLN chir_02 NB FE C1B C4B negativ -CLN chir_03 C2C C1C C3C CMC positiv -CLN chir_04 C3C C2C C4C CAC negativ -CLN chir_05 ND FE C1D C4D positiv -CLN chir_06 FE ND NB NA cross2 +CLN chir_1 C2C S C1C C3C negative +CLN chir_2 C3C C2C C4C CAC negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -CLN plan-1 CHA 0.020 -CLN plan-1 C1A 0.020 -CLN plan-1 C4D 0.020 -CLN plan-1 HHA 0.020 -CLN plan-2 CHB 0.020 -CLN plan-2 C4A 0.020 -CLN plan-2 C1B 0.020 -CLN plan-2 HHB 0.020 -CLN plan-3 CHC 0.020 -CLN plan-3 C4B 0.020 -CLN plan-3 C1C 0.020 -CLN plan-3 HHC 0.020 -CLN plan-4 CHD 0.020 -CLN plan-4 C4C 0.020 -CLN plan-4 C1D 0.020 -CLN plan-4 HHD 0.020 -CLN plan-5 C1A 0.020 -CLN plan-5 CHA 0.020 -CLN plan-5 NA 0.020 -CLN plan-5 C2A 0.020 -CLN plan-5 C3A 0.020 -CLN plan-5 C4A 0.020 -CLN plan-5 CAA 0.020 -CLN plan-5 CMA 0.020 -CLN plan-5 CHB 0.020 -CLN plan-5 HHA 0.020 -CLN plan-5 HHB 0.020 -CLN plan-6 CGA 0.020 -CLN plan-6 CBA 0.020 -CLN plan-6 O1A 0.020 -CLN plan-6 O2A 0.020 -CLN plan-7 C1B 0.020 -CLN plan-7 CHB 0.020 -CLN plan-7 NB 0.020 -CLN plan-7 C2B 0.020 -CLN plan-7 C3B 0.020 -CLN plan-7 C4B 0.020 -CLN plan-7 CMB 0.020 -CLN plan-7 CAB 0.020 -CLN plan-7 CHC 0.020 -CLN plan-7 HHB 0.020 -CLN plan-7 HAB 0.020 -CLN plan-7 HHC 0.020 -CLN plan-8 CAB 0.020 -CLN plan-8 C3B 0.020 -CLN plan-8 CBB 0.020 -CLN plan-8 HAB 0.020 -CLN plan-8 HBB1 0.020 -CLN plan-8 HBB2 0.020 -CLN plan-9 NC 0.020 -CLN plan-9 FE 0.020 -CLN plan-9 C1C 0.020 -CLN plan-9 C4C 0.020 -CLN plan-10 C1C 0.020 -CLN plan-10 CHC 0.020 -CLN plan-10 NC 0.020 -CLN plan-10 C2C 0.020 -CLN plan-10 HHC 0.020 -CLN plan-11 C4C 0.020 -CLN plan-11 CHD 0.020 -CLN plan-11 NC 0.020 -CLN plan-11 C3C 0.020 -CLN plan-11 HHD 0.020 -CLN plan-12 CAC 0.020 -CLN plan-12 C3C 0.020 -CLN plan-12 CBC 0.020 -CLN plan-12 HAC 0.020 -CLN plan-12 HBC 0.020 -CLN plan-13 CBC 0.020 -CLN plan-13 CAC 0.020 -CLN plan-13 S 0.020 -CLN plan-13 HBC 0.020 -CLN plan-13 HAC 0.020 -CLN plan-14 C1D 0.020 -CLN plan-14 CHD 0.020 -CLN plan-14 ND 0.020 -CLN plan-14 C2D 0.020 -CLN plan-14 C3D 0.020 -CLN plan-14 C4D 0.020 -CLN plan-14 CMD 0.020 -CLN plan-14 CAD 0.020 -CLN plan-14 CHA 0.020 -CLN plan-14 HHD 0.020 -CLN plan-14 HHA 0.020 -CLN plan-15 CGD 0.020 -CLN plan-15 CBD 0.020 -CLN plan-15 O1D 0.020 -CLN plan-15 O2D 0.020 +CLN plan-16 FE 0.060 +CLN plan-16 NA 0.060 +CLN plan-16 C1A 0.060 +CLN plan-16 C4A 0.060 +CLN plan-17 FE 0.060 +CLN plan-17 NB 0.060 +CLN plan-17 C1B 0.060 +CLN plan-17 C4B 0.060 +CLN plan-18 FE 0.060 +CLN plan-18 NC 0.060 +CLN plan-18 C1C 0.060 +CLN plan-18 C4C 0.060 +CLN plan-19 FE 0.060 +CLN plan-19 ND 0.060 +CLN plan-19 C1D 0.060 +CLN plan-19 C4D 0.060 +CLN plan-1 C1B 0.020 +CLN plan-1 C2B 0.020 +CLN plan-1 C3B 0.020 +CLN plan-1 C4B 0.020 +CLN plan-1 CAB 0.020 +CLN plan-1 CHB 0.020 +CLN plan-1 CHC 0.020 +CLN plan-1 CMB 0.020 +CLN plan-1 NB 0.020 +CLN plan-2 C1D 0.020 +CLN plan-2 C2D 0.020 +CLN plan-2 C3D 0.020 +CLN plan-2 C4D 0.020 +CLN plan-2 CAD 0.020 +CLN plan-2 CHA 0.020 +CLN plan-2 CHD 0.020 +CLN plan-2 CMD 0.020 +CLN plan-2 ND 0.020 +CLN plan-3 C1A 0.020 +CLN plan-3 C2A 0.020 +CLN plan-3 C3A 0.020 +CLN plan-3 C4A 0.020 +CLN plan-3 CAA 0.020 +CLN plan-3 CHA 0.020 +CLN plan-3 CHB 0.020 +CLN plan-3 CMA 0.020 +CLN plan-3 NA 0.020 +CLN plan-4 C1A 0.020 +CLN plan-4 C4D 0.020 +CLN plan-4 CHA 0.020 +CLN plan-4 HHA 0.020 +CLN plan-5 C1B 0.020 +CLN plan-5 C4A 0.020 +CLN plan-5 CHB 0.020 +CLN plan-5 HHB 0.020 +CLN plan-6 C1C 0.020 +CLN plan-6 C4B 0.020 +CLN plan-6 CHC 0.020 +CLN plan-6 HHC 0.020 +CLN plan-7 C1D 0.020 +CLN plan-7 C4C 0.020 +CLN plan-7 CHD 0.020 +CLN plan-7 HHD 0.020 +CLN plan-8 CBA 0.020 +CLN plan-8 CGA 0.020 +CLN plan-8 O1A 0.020 +CLN plan-8 O2A 0.020 +CLN plan-9 C3B 0.020 +CLN plan-9 CAB 0.020 +CLN plan-9 CBB 0.020 +CLN plan-9 HAB 0.020 +CLN plan-10 CAB 0.020 +CLN plan-10 CBB 0.020 +CLN plan-10 HBB1 0.020 +CLN plan-10 HBB2 0.020 +CLN plan-11 C1C 0.020 +CLN plan-11 C2C 0.020 +CLN plan-11 CHC 0.020 +CLN plan-11 NC 0.020 +CLN plan-12 C3C 0.020 +CLN plan-12 C4C 0.020 +CLN plan-12 CHD 0.020 +CLN plan-12 NC 0.020 +CLN plan-13 C3C 0.020 +CLN plan-13 CAC 0.020 +CLN plan-13 CBC 0.020 +CLN plan-13 HAC 0.020 +CLN plan-14 CAC 0.020 +CLN plan-14 CBC 0.020 +CLN plan-14 HBC 0.020 +CLN plan-14 S 0.020 +CLN plan-15 CBD 0.020 +CLN plan-15 CGD 0.020 +CLN plan-15 O1D 0.020 +CLN plan-15 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CLN ring-1 NB YES +CLN ring-1 C1B YES +CLN ring-1 C2B YES +CLN ring-1 C3B YES +CLN ring-1 C4B YES +CLN ring-2 NC NO +CLN ring-2 C1C NO +CLN ring-2 C2C NO +CLN ring-2 C3C NO +CLN ring-2 C4C NO +CLN ring-3 C2C NO +CLN ring-3 C3C NO +CLN ring-3 CAC NO +CLN ring-3 CBC NO +CLN ring-3 S NO +CLN ring-4 ND YES +CLN ring-4 C1D YES +CLN ring-4 C2D YES +CLN ring-4 C3D YES +CLN ring-4 C4D YES +CLN ring-5 NA YES +CLN ring-5 C1A YES +CLN ring-5 C2A YES +CLN ring-5 C3A YES +CLN ring-5 C4A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CLN acedrg 311 'dictionary generator' +CLN 'acedrg_database' 12 'data source' +CLN rdkit 2019.09.1 'Chemoinformatics tool' +CLN servalcat 0.4.93 'optimization tool' +CLN metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CLP.cif b/c/CLP.cif index 176ee584a..e3781f32c 100644 --- a/c/CLP.cif +++ b/c/CLP.cif @@ -7,40 +7,35 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CLP CLP 'FE-S CLUSTER ' NON-POLYMER 22 16 . +CLP CLP "FE-S CLUSTER" NON-POLYMER 8 8 . data_comp_CLP loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CLP HS4B H H 0.000 0.000 0.000 0.000 -CLP S4B S ST 0.000 -1.208 -0.088 0.235 -CLP FE5 FE FE 0.000 -2.757 1.210 -0.608 -CLP FE7 FE FE 0.000 -2.128 0.099 2.213 -CLP S2B S ST 0.000 -3.677 1.397 1.371 -CLP HS2B H H 0.000 -4.076 2.450 1.874 -CLP FE8 FE FE 0.000 -2.452 -1.841 -0.178 -CLP S3B S ST 0.000 -3.372 -1.654 1.800 -CLP HS3B H H 0.000 -3.573 -2.586 2.584 -CLP FE6 FE FE 0.000 -4.921 -0.357 0.957 -CLP S1B S ST 0.000 -4.001 -0.544 -1.021 -CLP S1A S ST 0.000 -5.459 0.677 -1.814 -CLP FE4 FE FE 0.000 -4.749 2.334 -0.573 -CLP S4A S ST 0.000 -3.375 2.939 -2.168 -CLP HS4A H H 0.000 -2.193 3.253 -2.009 -CLP FE2 FE FE 0.000 -4.086 1.281 -3.409 -CLP S3A S ST 0.000 -6.298 3.630 -1.417 -CLP HS3A H H 0.000 -7.017 4.395 -0.769 -CLP FE1 FE FE 0.000 -7.009 1.973 -2.658 -CLP FE3 FE FE 0.000 -4.924 4.235 -3.012 -CLP S2A S ST 0.000 -5.635 2.577 -4.253 -CLP HS2A H H 0.000 -5.924 2.656 -5.449 +CLP FE1 FE1 FE FE 5.00 -22.022 11.621 11.709 +CLP FE2 FE2 FE FE 5.00 -19.015 10.075 12.236 +CLP FE3 FE3 FE FE 6.00 -19.113 13.268 11.051 +CLP FE4 FE4 FE FE 5.00 -20.003 12.636 14.278 +CLP FE5 FE5 FE FE 5.00 -22.692 10.031 16.673 +CLP FE6 FE6 FE FE 5.00 -23.576 8.126 13.972 +CLP FE7 FE7 FE FE 6.00 -23.521 6.752 17.089 +CLP FE8 FE8 FE FE 5.00 -20.593 7.572 15.552 +CLP S1A S1A S S1 -1 -20.858 10.688 13.442 +CLP S2A S2A S S -2 -20.068 11.212 10.474 +CLP S4A S4A S S -2 -18.172 12.166 12.888 +CLP S3A S3A S S -2 -20.997 13.618 12.392 +CLP S1B S1B S S1 -1 -21.775 9.332 14.699 +CLP S2B S2B S S -2 -24.479 8.631 16.078 +CLP S3B S3B S S -2 -22.507 6.321 15.025 +CLP S4B S4B S S -2 -21.676 8.111 17.563 loop_ _chem_comp_tree.comp_id @@ -48,79 +43,87 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -CLP HS4B n/a S4B START -CLP S4B HS4B FE8 . -CLP FE5 S4B . . -CLP FE7 S4B S2B . -CLP S2B FE7 HS2B . -CLP HS2B S2B . . -CLP FE8 S4B S1B . -CLP S3B FE8 FE6 . -CLP HS3B S3B . . -CLP FE6 S3B . . -CLP S1B FE8 S1A . -CLP S1A S1B FE4 . -CLP FE4 S1A S3A . -CLP S4A FE4 FE2 . -CLP HS4A S4A . . -CLP FE2 S4A . . -CLP S3A FE4 FE3 . -CLP HS3A S3A . . -CLP FE1 S3A . . -CLP FE3 S3A S2A . -CLP S2A FE3 HS2A . -CLP HS2A S2A . END -CLP FE1 S1A . ADD -CLP FE1 S2A . ADD -CLP FE2 S1A . ADD -CLP FE2 S2A . ADD -CLP FE3 S4A . ADD -CLP FE5 S1B . ADD -CLP FE5 S2B . ADD -CLP FE6 S1B . ADD -CLP FE6 S2B . ADD -CLP FE7 S3B . ADD +CLP HS4B n/a S4B START +CLP S4B HS4B FE8 . +CLP FE5 S4B . . +CLP FE7 S4B S2B . +CLP S2B FE7 HS2B . +CLP HS2B S2B . . +CLP FE8 S4B S1B . +CLP S3B FE8 FE6 . +CLP HS3B S3B . . +CLP FE6 S3B . . +CLP S1B FE8 S1A . +CLP S1A S1B FE4 . +CLP FE4 S1A S3A . +CLP S4A FE4 FE2 . +CLP HS4A S4A . . +CLP FE2 S4A . . +CLP S3A FE4 FE3 . +CLP HS3A S3A . . +CLP FE1 S3A . . +CLP FE3 S3A S2A . +CLP S2A FE3 HS2A . +CLP HS2A S2A . END +CLP FE1 S1A . ADD +CLP FE1 S2A . ADD +CLP FE2 S1A . ADD +CLP FE2 S2A . ADD +CLP FE3 S4A . ADD +CLP FE5 S1B . ADD +CLP FE5 S2B . ADD +CLP FE6 S1B . ADD +CLP FE6 S2B . ADD +CLP FE7 S3B . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CLP S1A S(S) +CLP S2A S +CLP S4A S +CLP S3A S +CLP S1B S(S) +CLP S2B S +CLP S3B S +CLP S4B S loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CLP FE1 S1A single 2.135 0.020 2.135 0.020 -CLP FE1 S2A single 2.135 0.020 2.135 0.020 -CLP FE1 S3A single 2.135 0.020 2.135 0.020 -CLP FE2 S1A single 2.135 0.020 2.135 0.020 -CLP FE2 S2A single 2.135 0.020 2.135 0.020 -CLP FE2 S4A single 2.135 0.020 2.135 0.020 -CLP S2A FE3 single 2.135 0.020 2.135 0.020 -CLP FE3 S4A single 2.135 0.020 2.135 0.020 -CLP FE3 S3A single 2.135 0.020 2.135 0.020 -CLP FE4 S1A single 2.135 0.020 2.135 0.020 -CLP S4A FE4 single 2.135 0.020 2.135 0.020 -CLP S3A FE4 single 2.135 0.020 2.135 0.020 -CLP S1A S1B single 1.800 0.020 1.800 0.020 -CLP FE5 S1B single 2.135 0.020 2.135 0.020 -CLP FE5 S2B single 2.135 0.020 2.135 0.020 -CLP FE5 S4B single 2.135 0.020 2.135 0.020 -CLP FE6 S1B single 2.135 0.020 2.135 0.020 -CLP FE6 S2B single 2.135 0.020 2.135 0.020 -CLP FE6 S3B single 2.135 0.020 2.135 0.020 -CLP S2B FE7 single 2.135 0.020 2.135 0.020 -CLP FE7 S3B single 2.135 0.020 2.135 0.020 -CLP FE7 S4B single 2.135 0.020 2.135 0.020 -CLP S1B FE8 single 2.135 0.020 2.135 0.020 -CLP S3B FE8 single 2.135 0.020 2.135 0.020 -CLP FE8 S4B single 2.135 0.020 2.135 0.020 -CLP HS2A S2A single 1.338 0.010 1.171 0.208 -CLP HS4A S4A single 1.338 0.010 1.171 0.208 -CLP HS3A S3A single 1.338 0.010 1.171 0.208 -CLP HS2B S2B single 1.338 0.010 1.171 0.208 -CLP HS3B S3B single 1.338 0.010 1.171 0.208 -CLP S4B HS4B single 1.338 0.010 1.171 0.208 +CLP FE1 S1A SINGLE n 2.33 0.1 2.33 0.1 +CLP FE1 S2A SINGLE n 2.33 0.1 2.33 0.1 +CLP FE1 S3A SINGLE n 2.33 0.1 2.33 0.1 +CLP FE2 S1A SINGLE n 2.33 0.1 2.33 0.1 +CLP FE2 S2A SINGLE n 2.33 0.1 2.33 0.1 +CLP FE2 S4A SINGLE n 2.33 0.1 2.33 0.1 +CLP FE3 S2A SINGLE n 2.33 0.1 2.33 0.1 +CLP FE3 S4A SINGLE n 2.33 0.1 2.33 0.1 +CLP FE3 S3A SINGLE n 2.33 0.1 2.33 0.1 +CLP FE4 S1A SINGLE n 2.33 0.1 2.33 0.1 +CLP FE4 S4A SINGLE n 2.33 0.1 2.33 0.1 +CLP FE4 S3A SINGLE n 2.33 0.1 2.33 0.1 +CLP FE5 S1B SINGLE n 2.33 0.1 2.33 0.1 +CLP FE5 S2B SINGLE n 2.33 0.1 2.33 0.1 +CLP FE5 S4B SINGLE n 2.33 0.1 2.33 0.1 +CLP FE6 S1B SINGLE n 2.33 0.1 2.33 0.1 +CLP FE6 S2B SINGLE n 2.33 0.1 2.33 0.1 +CLP FE6 S3B SINGLE n 2.33 0.1 2.33 0.1 +CLP FE7 S2B SINGLE n 2.33 0.1 2.33 0.1 +CLP FE7 S3B SINGLE n 2.33 0.1 2.33 0.1 +CLP FE7 S4B SINGLE n 2.33 0.1 2.33 0.1 +CLP FE8 S1B SINGLE n 2.33 0.1 2.33 0.1 +CLP FE8 S3B SINGLE n 2.33 0.1 2.33 0.1 +CLP FE8 S4B SINGLE n 2.33 0.1 2.33 0.1 +CLP S1A S1B SINGLE n 2.064 0.0200 2.064 0.0200 loop_ _chem_comp_angle.comp_id @@ -129,141 +132,68 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CLP HS4B S4B FE5 109.500 3.000 -CLP HS4B S4B FE7 109.500 3.000 -CLP HS4B S4B FE8 109.500 3.000 -CLP FE5 S4B FE7 109.500 3.000 -CLP FE5 S4B FE8 109.500 3.000 -CLP FE7 S4B FE8 109.500 3.000 -CLP S4B FE5 S1B 90.000 3.000 -CLP S4B FE5 S2B 90.000 3.000 -CLP S1B FE5 S2B 90.000 3.000 -CLP S4B FE7 S2B 90.000 3.000 -CLP S4B FE7 S3B 90.000 3.000 -CLP S2B FE7 S3B 90.000 3.000 -CLP FE7 S2B HS2B 109.500 3.000 -CLP FE7 S2B FE5 109.500 3.000 -CLP FE7 S2B FE6 109.500 3.000 -CLP FE5 S2B FE6 109.500 3.000 -CLP HS2B S2B FE5 109.500 3.000 -CLP HS2B S2B FE6 109.500 3.000 -CLP S4B FE8 S3B 90.000 3.000 -CLP S4B FE8 S1B 90.000 3.000 -CLP S3B FE8 S1B 90.000 3.000 -CLP FE8 S3B HS3B 109.500 3.000 -CLP FE8 S3B FE6 109.500 3.000 -CLP FE8 S3B FE7 109.500 3.000 -CLP HS3B S3B FE6 109.500 3.000 -CLP HS3B S3B FE7 109.500 3.000 -CLP FE6 S3B FE7 109.500 3.000 -CLP S3B FE6 S1B 90.000 3.000 -CLP S3B FE6 S2B 90.000 3.000 -CLP S1B FE6 S2B 90.000 3.000 -CLP FE8 S1B S1A 109.500 3.000 -CLP FE8 S1B FE5 109.500 3.000 -CLP FE8 S1B FE6 109.500 3.000 -CLP FE5 S1B FE6 109.500 3.000 -CLP S1A S1B FE5 109.500 3.000 -CLP S1A S1B FE6 109.500 3.000 -CLP S1B S1A FE4 109.500 3.000 -CLP S1B S1A FE1 109.500 3.000 -CLP S1B S1A FE2 109.500 3.000 -CLP FE1 S1A FE2 109.500 3.000 -CLP FE4 S1A FE1 109.500 3.000 -CLP FE4 S1A FE2 109.500 3.000 -CLP S1A FE4 S4A 90.000 3.000 -CLP S1A FE4 S3A 90.000 3.000 -CLP S4A FE4 S3A 90.000 3.000 -CLP FE4 S4A HS4A 109.500 3.000 -CLP FE4 S4A FE2 109.500 3.000 -CLP FE4 S4A FE3 109.500 3.000 -CLP HS4A S4A FE2 109.500 3.000 -CLP HS4A S4A FE3 109.500 3.000 -CLP FE2 S4A FE3 109.500 3.000 -CLP S4A FE2 S1A 90.000 3.000 -CLP S4A FE2 S2A 90.000 3.000 -CLP S1A FE2 S2A 90.000 3.000 -CLP FE4 S3A HS3A 109.500 3.000 -CLP FE4 S3A FE1 109.500 3.000 -CLP FE4 S3A FE3 109.500 3.000 -CLP HS3A S3A FE1 109.500 3.000 -CLP HS3A S3A FE3 109.500 3.000 -CLP FE1 S3A FE3 109.500 3.000 -CLP S3A FE1 S1A 90.000 3.000 -CLP S3A FE1 S2A 90.000 3.000 -CLP S1A FE1 S2A 90.000 3.000 -CLP S3A FE3 S2A 90.000 3.000 -CLP S3A FE3 S4A 90.000 3.000 -CLP S2A FE3 S4A 90.000 3.000 -CLP FE3 S2A HS2A 109.500 3.000 -CLP FE3 S2A FE1 109.500 3.000 -CLP FE3 S2A FE2 109.500 3.000 -CLP FE1 S2A FE2 109.500 3.000 -CLP HS2A S2A FE1 109.500 3.000 -CLP HS2A S2A FE2 109.500 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -CLP var_1 FE7 S4B FE5 S1B 0.000 20.000 1 -CLP var_2 FE6 S1B FE5 S4B 0.000 20.000 1 -CLP var_3 FE7 S2B FE5 S4B 0.000 20.000 1 -CLP var_4 FE5 S4B FE7 S2B 0.000 20.000 1 -CLP var_5 FE8 S3B FE7 S4B 0.000 20.000 1 -CLP var_6 FE5 S2B FE7 S4B 0.000 20.000 1 -CLP var_7 FE7 S4B FE8 S3B 0.000 20.000 1 -CLP var_8 FE7 S3B FE8 S4B 0.000 20.000 1 -CLP var_9 FE8 S3B FE6 S1B 0.000 20.000 1 -CLP var_10 FE8 S1B FE6 S3B 0.000 20.000 1 -CLP var_11 FE7 S2B FE6 S1B 0.000 20.000 1 -CLP var_12 FE6 S1B FE8 S3B 0.000 20.000 1 -CLP var_13 FE8 S1B S1A FE4 179.974 20.000 1 -CLP var_14 FE2 S1A FE4 S4A 0.000 20.000 1 -CLP var_15 FE2 S4A FE4 S1A 0.000 20.000 1 -CLP var_16 FE4 S4A FE2 S1A 0.000 20.000 1 -CLP var_17 FE4 S1A FE2 S4A 0.000 20.000 1 -CLP var_18 FE3 S2A FE2 S4A 0.000 20.000 1 -CLP var_19 FE1 S3A FE4 S1A 0.000 20.000 1 -CLP var_20 FE4 S3A FE1 S1A 0.000 20.000 1 -CLP var_21 FE4 S1A FE1 S3A 0.000 20.000 1 -CLP var_22 FE3 S2A FE1 S3A 0.000 20.000 1 -CLP var_23 FE1 S3A FE3 S2A 0.000 20.000 1 -CLP var_24 FE4 S4A FE3 S3A 0.000 20.000 1 -CLP var_25 FE1 S2A FE3 S3A 0.000 20.000 1 +CLP FE1 S1A FE2 109.47 5.0 +CLP FE1 S1A FE4 109.47 5.0 +CLP FE1 S1A S1B 109.47 5.0 +CLP FE1 S2A FE2 109.47 5.0 +CLP FE1 S2A FE3 109.47 5.0 +CLP FE1 S3A FE3 109.47 5.0 +CLP FE1 S3A FE4 109.47 5.0 +CLP FE2 S1A FE4 109.47 5.0 +CLP FE2 S1A S1B 109.47 5.0 +CLP FE2 S2A FE3 109.47 5.0 +CLP FE2 S4A FE3 109.47 5.0 +CLP FE2 S4A FE4 109.47 5.0 +CLP FE3 S4A FE4 109.47 5.0 +CLP FE3 S3A FE4 109.47 5.0 +CLP FE4 S1A S1B 109.47 5.0 +CLP FE5 S1B S1A 109.47 5.0 +CLP FE5 S1B FE6 109.47 5.0 +CLP FE5 S1B FE8 109.47 5.0 +CLP FE5 S2B FE6 109.47 5.0 +CLP FE5 S2B FE7 109.47 5.0 +CLP FE5 S4B FE7 109.47 5.0 +CLP FE5 S4B FE8 109.47 5.0 +CLP FE6 S1B S1A 109.47 5.0 +CLP FE6 S1B FE8 109.47 5.0 +CLP FE6 S2B FE7 109.47 5.0 +CLP FE6 S3B FE7 109.47 5.0 +CLP FE6 S3B FE8 109.47 5.0 +CLP FE7 S3B FE8 109.47 5.0 +CLP FE7 S4B FE8 109.47 5.0 +CLP FE8 S1B S1A 109.47 5.0 +CLP S1A FE1 S2A 101.54 5.0 +CLP S1A FE1 S3A 101.54 5.0 +CLP S2A FE1 S3A 101.53 5.0 +CLP S1A FE2 S2A 101.54 5.0 +CLP S1A FE2 S4A 101.53 5.0 +CLP S2A FE2 S4A 101.54 5.0 +CLP S2A FE3 S4A 101.54 5.0 +CLP S2A FE3 S3A 101.54 5.0 +CLP S4A FE3 S3A 101.53 5.0 +CLP S1A FE4 S4A 101.54 5.0 +CLP S1A FE4 S3A 101.54 5.0 +CLP S4A FE4 S3A 101.53 5.0 +CLP S1B FE5 S2B 101.54 5.0 +CLP S1B FE5 S4B 101.53 5.0 +CLP S2B FE5 S4B 101.54 5.0 +CLP S1B FE6 S2B 101.54 5.0 +CLP S1B FE6 S3B 101.53 5.0 +CLP S2B FE6 S3B 101.54 5.0 +CLP S2B FE7 S3B 101.53 5.0 +CLP S2B FE7 S4B 101.54 5.0 +CLP S3B FE7 S4B 101.54 5.0 +CLP S1B FE8 S3B 101.54 5.0 +CLP S1B FE8 S4B 101.53 5.0 +CLP S3B FE8 S4B 101.54 5.0 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -CLP chir_01 S1A FE1 FE2 FE4 negativ . . . . . -CLP chir_02 S2A FE1 FE2 FE3 positiv . . . . . -CLP chir_03 S4A FE2 FE3 FE4 negativ . . . . . -CLP chir_04 S3A FE1 FE3 FE4 positiv . . . . . -CLP chir_05 S1B S1A FE5 FE6 negativ . . . . . -CLP chir_06 S2B FE5 FE6 FE7 negativ . . . . . -CLP chir_07 S3B FE6 FE7 FE8 positiv . . . . . -CLP chir_08 S4B FE5 FE7 FE8 negativ . . . . . -CLP chir_09 FE1 S3A . S1A cross4 S2A . . . . -CLP chir_10 FE2 S4A . S1A cross4 S2A . . . . -CLP chir_11 FE3 S3A . S2A cross4 S4A . . . . -CLP chir_12 FE4 S1A . S4A cross4 S3A . . . . -CLP chir_13 FE5 S4B . S1B cross4 S2B . . . . -CLP chir_14 FE6 S3B . S1B cross4 S2B . . . . -CLP chir_15 FE7 S4B . S2B cross4 S3B . . . . -CLP chir_16 FE8 S4B . S3B cross4 S1B . . . . +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CLP acedrg 311 'dictionary generator' +CLP 'acedrg_database' 12 'data source' +CLP rdkit 2019.09.1 'Chemoinformatics tool' +CLP servalcat 0.4.93 'optimization tool' +CLP metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CM1.cif b/c/CM1.cif index aaa02d131..437dfb7f1 100644 --- a/c/CM1.cif +++ b/c/CM1.cif @@ -7,122 +7,123 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CM1 CM1 'CARBOXYMYCOBACTIN S ' NON-POLYMER 104 54 . +CM1 CM1 "CARBOXYMYCOBACTIN S" NON-POLYMER 103 53 . data_comp_CM1 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CM1 O57 O OC -0.500 -10.212 -2.228 -0.655 -CM1 C55 C C 0.000 -10.550 -1.026 -0.737 -CM1 O56 O OC -0.500 -11.737 -0.694 -0.524 -CM1 C54 C CH2 0.000 -9.527 0.021 -1.095 -CM1 H541 H H 0.000 -9.456 0.751 -0.286 -CM1 H542 H H 0.000 -9.831 0.527 -2.014 -CM1 C53 C CH2 0.000 -8.166 -0.646 -1.304 -CM1 H531 H H 0.000 -8.239 -1.376 -2.113 -CM1 H532 H H 0.000 -7.864 -1.152 -0.385 -CM1 C52 C CH2 0.000 -7.128 0.417 -1.667 -CM1 H521 H H 0.000 -7.057 1.147 -0.858 -CM1 H522 H H 0.000 -7.431 0.922 -2.586 -CM1 C51 C CH2 0.000 -5.767 -0.250 -1.875 -CM1 H511 H H 0.000 -5.840 -0.980 -2.684 -CM1 H512 H H 0.000 -5.466 -0.756 -0.955 -CM1 C50 C CH2 0.000 -4.728 0.813 -2.238 -CM1 H501 H H 0.000 -4.657 1.543 -1.429 -CM1 H502 H H 0.000 -5.032 1.319 -3.157 -CM1 C49 C CH2 0.000 -3.367 0.146 -2.447 -CM1 H491 H H 0.000 -3.440 -0.584 -3.256 -CM1 H492 H H 0.000 -3.065 -0.361 -1.528 -CM1 C48 C C1 0.000 -2.344 1.194 -2.804 -CM1 H48 H H 0.000 -2.529 1.871 -3.621 -CM1 C47 C C1 0.000 -1.230 1.282 -2.121 -CM1 H47 H H 0.000 -0.547 2.094 -2.307 -CM1 C45 C CH1 0.000 -0.905 0.249 -1.077 -CM1 H45 H H 0.000 -1.592 -0.607 -1.135 -CM1 O46 O O2 0.000 -0.960 0.877 0.218 -CM1 FE FE FE 0.000 0.527 1.866 0.409 -CM1 O36 O O2 0.000 1.646 3.259 0.366 -CM1 N35 N N 0.000 2.863 2.846 -0.231 -CM1 C34 C CH2 0.000 3.019 3.006 -1.692 -CM1 H341 H H 0.000 2.058 3.250 -2.150 -CM1 H342 H H 0.000 3.408 2.086 -2.133 -CM1 C33 C CH2 0.000 4.008 4.149 -1.937 -CM1 H331 H H 0.000 3.820 4.929 -1.197 -CM1 H332 H H 0.000 3.829 4.548 -2.938 -CM1 C32 C CH2 0.000 5.441 3.683 -1.827 -CM1 H321 H H 0.000 6.040 4.551 -2.110 -CM1 H322 H H 0.000 5.542 2.908 -2.589 -CM1 C31 C CH2 0.000 5.920 3.151 -0.500 -CM1 H312 H H 0.000 5.780 3.929 0.254 -CM1 H311 H H 0.000 6.983 2.916 -0.586 -CM1 C37 C C 0.000 3.826 2.350 0.524 -CM1 O38 O O 0.000 3.668 2.261 1.725 -CM1 C30 C CH1 0.000 5.146 1.888 -0.086 -CM1 H30 H H 0.000 5.724 1.346 0.676 -CM1 N29 N NH1 0.000 4.938 1.025 -1.224 -CM1 H29 H H 0.000 5.076 1.313 -2.182 -CM1 C27 C CH1 0.000 4.506 -0.308 -0.831 -CM1 H27 H H 0.000 3.715 -0.227 -0.073 -CM1 O28 O OH1 0.000 3.991 -0.980 -1.986 -CM1 H28 H H 0.000 4.650 -0.956 -2.694 -CM1 C25 C CH2 0.000 5.682 -1.098 -0.256 -CM1 H251 H H 0.000 5.837 -0.791 0.781 -CM1 H252 H H 0.000 6.576 -0.869 -0.839 -CM1 C22 C CH1 0.000 5.408 -2.600 -0.309 -CM1 H22 H H 0.000 5.959 -3.075 0.515 -CM1 C23 C CH3 0.000 5.936 -3.175 -1.626 -CM1 H233 H H 0.000 5.765 -4.220 -1.650 -CM1 H232 H H 0.000 5.434 -2.717 -2.439 -CM1 H231 H H 0.000 6.976 -2.987 -1.704 -CM1 O21 O O2 -0.500 3.961 -2.939 -0.154 -CM1 C19 C C 0.000 3.541 -4.082 0.132 -CM1 O20 O O -0.500 4.358 -5.028 0.181 -CM1 N43 N NT 0.000 0.500 -0.184 -1.199 -CM1 O44 O O2 0.000 1.202 1.113 -1.083 -CM1 C42 C CH2 0.000 0.776 -0.801 -2.477 -CM1 H421 H H 0.000 1.812 -0.594 -2.753 -CM1 H422 H H 0.000 0.108 -0.374 -3.228 -CM1 C41 C CH2 0.000 0.559 -2.315 -2.401 -CM1 H411 H H 0.000 0.514 -2.725 -3.412 -CM1 H412 H H 0.000 -0.381 -2.520 -1.884 -CM1 C40 C CH2 0.000 1.717 -2.963 -1.636 -CM1 H401 H H 0.000 2.222 -2.207 -1.031 -CM1 H402 H H 0.000 2.427 -3.393 -2.346 -CM1 C39 C CH2 0.000 1.174 -4.062 -0.729 -CM1 H391 H H 0.000 1.033 -4.958 -1.337 -CM1 H392 H H 0.000 0.208 -3.730 -0.343 -CM1 C18 C CH1 0.000 2.104 -4.377 0.432 -CM1 H18 H H 0.000 2.033 -5.459 0.612 -CM1 N17 N NH1 0.000 1.662 -3.716 1.655 -CM1 H17 H H 0.000 1.495 -4.283 2.474 -CM1 C15 C C 0.000 1.467 -2.393 1.745 -CM1 O16 O O 0.000 1.822 -1.646 0.860 -CM1 C12 C CH1 0.000 0.774 -1.808 2.957 -CM1 H12 H H 0.000 1.415 -1.830 3.849 -CM1 N11 N N 0.000 0.308 -0.440 2.642 -CM1 C13 C CH2 0.000 -0.573 -2.545 3.189 -CM1 H131 H H 0.000 -0.529 -3.304 3.973 -CM1 H132 H H 0.000 -0.995 -2.984 2.283 -CM1 O14 O O2 0.000 -1.403 -1.446 3.626 -CM1 C10 C C 0.000 -0.927 -0.332 3.026 -CM1 C8 C CR6 0.000 -1.747 0.872 2.784 -CM1 C3 C CR6 0.000 -1.157 2.057 2.326 -CM1 O2 O O2 0.000 0.182 2.139 2.143 -CM1 C7 C CR16 0.000 -3.123 0.832 3.021 -CM1 H7 H H 0.000 -3.581 -0.075 3.396 -CM1 C6 C CR16 0.000 -3.898 1.944 2.778 -CM1 H6 H H 0.000 -4.965 1.909 2.959 -CM1 C5 C CR16 0.000 -3.316 3.108 2.303 -CM1 H5 H H 0.000 -3.932 3.976 2.106 -CM1 C4 C CR16 0.000 -1.955 3.167 2.080 -CM1 H4 H H 0.000 -1.508 4.082 1.712 +CM1 FE FE FE FE 4.00 49.461 38.024 41.882 +CM1 O2 O2 O OC -1 49.871 39.782 42.927 +CM1 C3 C3 C CR6 0 50.946 40.154 43.468 +CM1 C4 C4 C CR16 0 50.807 40.617 44.804 +CM1 C5 C5 C CR16 0 51.903 41.084 45.499 +CM1 C6 C6 C CR16 0 53.138 41.124 44.897 +CM1 C7 C7 C CR16 0 53.298 40.697 43.588 +CM1 C8 C8 C CR6 0 52.210 40.232 42.826 +CM1 C10 C10 C CR5 0 52.419 39.762 41.449 +CM1 N11 N11 N NRD5 0 51.642 39.010 40.784 +CM1 C12 C12 C CH1 0 52.327 38.651 39.531 +CM1 C13 C13 C CH2 0 53.397 39.749 39.429 +CM1 O14 O14 O O 0 53.515 40.235 40.791 +CM1 C15 C15 C C 0 52.771 37.185 39.654 +CM1 O16 O16 O O 0 53.968 36.898 39.735 +CM1 N17 N17 N NH1 0 51.779 36.268 39.684 +CM1 C18 C18 C CH1 0 51.962 34.830 39.869 +CM1 C19 C19 C C 0 51.585 34.078 38.594 +CM1 O20 O20 O O 0 52.187 33.105 38.231 +CM1 O21 O21 O O 0 50.529 34.623 37.956 +CM1 C22 C22 C CH1 0 50.056 34.132 36.657 +CM1 C23 C23 C CH3 0 48.892 33.190 36.907 +CM1 C25 C25 C CH2 0 49.786 35.358 35.765 +CM1 C27 C27 C CH1 0 48.774 36.464 36.099 +CM1 O28 O28 O OH1 0 49.389 37.646 35.592 +CM1 N29 N29 N N31 0 48.300 36.541 37.512 +CM1 C30 C30 C CH1 0 47.571 37.708 38.044 +CM1 C31 C31 C CH2 0 46.061 37.387 38.149 +CM1 C32 C32 C CH2 0 45.116 38.606 38.231 +CM1 C33 C33 C CH2 0 45.207 39.481 39.483 +CM1 C34 C34 C CH2 0 46.573 40.152 39.702 +CM1 N35 N35 N NH0 0 47.608 39.197 40.103 +CM1 O36 O36 O OC -1 47.978 39.428 41.336 +CM1 C37 C37 C C 0 48.141 38.168 39.401 +CM1 O38 O38 O O 0 49.125 37.570 39.830 +CM1 C39 C39 C CH2 0 51.283 34.235 41.124 +CM1 C40 C40 C CH2 0 49.787 34.555 41.325 +CM1 C41 C41 C CH2 0 49.124 33.989 42.584 +CM1 C42 C42 C CH2 0 49.396 34.763 43.890 +CM1 N43 N43 N N30 0 49.022 36.200 43.939 +CM1 O44 O44 O OC -1 49.919 37.030 43.697 +CM1 C45 C45 C CH1 0 47.657 36.740 43.734 +CM1 O46 O46 O OC -1 47.592 36.977 42.332 +CM1 C47 C47 C C1 0 46.447 35.922 44.196 +CM1 C48 C48 C C1 0 45.138 36.127 44.001 +CM1 C49 C49 C CH2 0 44.401 37.236 43.286 +CM1 C50 C50 C CH2 0 44.198 38.513 44.118 +CM1 C51 C51 C CH2 0 43.232 39.570 43.544 +CM1 C52 C52 C CH2 0 43.598 41.046 43.719 +CM1 C53 C53 C CH2 0 44.363 41.702 42.569 +CM1 C54 C54 C CH2 0 44.538 43.212 42.693 +CM1 C55 C55 C C 0 45.086 43.884 41.447 +CM1 O56 O56 O OC -1 44.273 44.375 40.635 +CM1 O57 O57 O O 0 46.324 43.916 41.288 +CM1 H4 H4 H H 0 49.962 40.591 45.217 +CM1 H5 H5 H H 0 51.802 41.375 46.391 +CM1 H6 H6 H H 0 53.884 41.443 45.377 +CM1 H7 H7 H H 0 54.153 40.733 43.197 +CM1 H12 H12 H H 0 51.693 38.745 38.778 +CM1 H131 H131 H H 0 53.099 40.471 38.837 +CM1 H132 H132 H H 0 54.257 39.408 39.107 +CM1 H17 H17 H H 0 50.964 36.536 39.550 +CM1 H18 H18 H H 0 52.927 34.648 40.028 +CM1 H22 H22 H H 0 50.778 33.628 36.212 +CM1 H231 H231 H H 0 48.558 32.854 36.059 +CM1 H232 H232 H H 0 48.182 33.665 37.370 +CM1 H233 H233 H H 0 49.192 32.444 37.454 +CM1 H251 H251 H H 0 49.538 35.010 34.877 +CM1 H252 H252 H H 0 50.659 35.794 35.628 +CM1 H27 H27 H H 0 47.968 36.316 35.548 +CM1 H28 H28 H H 0 48.799 38.243 35.391 +CM1 H29 H29 H H 0 48.830 36.290 38.168 +CM1 H30 H30 H H 0 47.677 38.464 37.420 +CM1 H311 H311 H H 0 45.916 36.832 38.945 +CM1 H312 H312 H H 0 45.802 36.853 37.368 +CM1 H321 H321 H H 0 44.194 38.275 38.156 +CM1 H322 H322 H H 0 45.278 39.172 37.444 +CM1 H331 H331 H H 0 45.004 38.929 40.270 +CM1 H332 H332 H H 0 44.523 40.184 39.428 +CM1 H341 H341 H H 0 46.476 40.832 40.382 +CM1 H342 H342 H H 0 46.843 40.592 38.884 +CM1 H391 H391 H H 0 51.770 34.551 41.914 +CM1 H392 H392 H H 0 51.382 33.260 41.093 +CM1 H401 H401 H H 0 49.298 34.219 40.542 +CM1 H402 H402 H H 0 49.682 35.529 41.329 +CM1 H411 H411 H H 0 49.420 33.060 42.710 +CM1 H412 H412 H H 0 48.153 33.963 42.438 +CM1 H421 H421 H H 0 50.355 34.692 44.084 +CM1 H422 H422 H H 0 48.920 34.303 44.614 +CM1 H45 H45 H H 0 47.608 37.620 44.164 +CM1 H47 H47 H H 0 46.637 35.160 44.721 +CM1 H48 H48 H H 0 44.572 35.462 44.375 +CM1 H491 H491 H H 0 43.523 36.898 43.006 +CM1 H492 H492 H H 0 44.894 37.468 42.470 +CM1 H501 H501 H H 0 45.078 38.930 44.252 +CM1 H502 H502 H H 0 43.869 38.251 45.005 +CM1 H511 H511 H H 0 42.354 39.429 43.963 +CM1 H512 H512 H H 0 43.110 39.394 42.584 +CM1 H521 H521 H H 0 44.134 41.142 44.538 +CM1 H522 H522 H H 0 42.766 41.548 43.864 +CM1 H531 H531 H H 0 43.891 41.507 41.729 +CM1 H532 H532 H H 0 45.249 41.284 42.508 +CM1 H541 H541 H H 0 45.145 43.400 43.441 +CM1 H542 H542 H H 0 43.670 43.620 42.907 loop_ _chem_comp_tree.comp_id @@ -130,235 +131,344 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -CM1 O57 n/a C55 START -CM1 C55 O57 C54 . -CM1 O56 C55 . . -CM1 C54 C55 C53 . -CM1 H541 C54 . . -CM1 H542 C54 . . -CM1 C53 C54 C52 . -CM1 H531 C53 . . -CM1 H532 C53 . . -CM1 C52 C53 C51 . -CM1 H521 C52 . . -CM1 H522 C52 . . -CM1 C51 C52 C50 . -CM1 H511 C51 . . -CM1 H512 C51 . . -CM1 C50 C51 C49 . -CM1 H501 C50 . . -CM1 H502 C50 . . -CM1 C49 C50 C48 . -CM1 H491 C49 . . -CM1 H492 C49 . . -CM1 C48 C49 C47 . -CM1 H48 C48 . . -CM1 C47 C48 C45 . -CM1 H47 C47 . . -CM1 C45 C47 N43 . -CM1 H45 C45 . . -CM1 O46 C45 FE . -CM1 FE O46 O36 . -CM1 O36 FE N35 . -CM1 N35 O36 C37 . -CM1 C34 N35 C33 . -CM1 H341 C34 . . -CM1 H342 C34 . . -CM1 C33 C34 C32 . -CM1 H331 C33 . . -CM1 H332 C33 . . -CM1 C32 C33 C31 . -CM1 H321 C32 . . -CM1 H322 C32 . . -CM1 C31 C32 H311 . -CM1 H312 C31 . . -CM1 H311 C31 . . -CM1 C37 N35 C30 . -CM1 O38 C37 . . -CM1 C30 C37 N29 . -CM1 H30 C30 . . -CM1 N29 C30 C27 . -CM1 H29 N29 . . -CM1 C27 N29 C25 . -CM1 H27 C27 . . -CM1 O28 C27 H28 . -CM1 H28 O28 . . -CM1 C25 C27 C22 . -CM1 H251 C25 . . -CM1 H252 C25 . . -CM1 C22 C25 O21 . -CM1 H22 C22 . . -CM1 C23 C22 H231 . -CM1 H233 C23 . . -CM1 H232 C23 . . -CM1 H231 C23 . . -CM1 O21 C22 C19 . -CM1 C19 O21 O20 . -CM1 O20 C19 . . -CM1 N43 C45 C42 . -CM1 O44 N43 . . -CM1 C42 N43 C41 . -CM1 H421 C42 . . -CM1 H422 C42 . . -CM1 C41 C42 C40 . -CM1 H411 C41 . . -CM1 H412 C41 . . -CM1 C40 C41 C39 . -CM1 H401 C40 . . -CM1 H402 C40 . . -CM1 C39 C40 C18 . -CM1 H391 C39 . . -CM1 H392 C39 . . -CM1 C18 C39 N17 . -CM1 H18 C18 . . -CM1 N17 C18 C15 . -CM1 H17 N17 . . -CM1 C15 N17 C12 . -CM1 O16 C15 . . -CM1 C12 C15 C13 . -CM1 H12 C12 . . -CM1 N11 C12 . . -CM1 C13 C12 O14 . -CM1 H131 C13 . . -CM1 H132 C13 . . -CM1 O14 C13 C10 . -CM1 C10 O14 C8 . -CM1 C8 C10 C7 . -CM1 C3 C8 O2 . -CM1 O2 C3 . . -CM1 C7 C8 C6 . -CM1 H7 C7 . . -CM1 C6 C7 C5 . -CM1 H6 C6 . . -CM1 C5 C6 C4 . -CM1 H5 C5 . . -CM1 C4 C5 H4 . -CM1 H4 C4 . END -CM1 FE O2 . ADD -CM1 FE O44 . ADD -CM1 C3 C4 . ADD -CM1 C10 N11 . ADD -CM1 C18 C19 . ADD -CM1 C30 C31 . ADD +CM1 O57 n/a C55 START +CM1 C55 O57 C54 . +CM1 O56 C55 . . +CM1 C54 C55 C53 . +CM1 H541 C54 . . +CM1 H542 C54 . . +CM1 C53 C54 C52 . +CM1 H531 C53 . . +CM1 H532 C53 . . +CM1 C52 C53 C51 . +CM1 H521 C52 . . +CM1 H522 C52 . . +CM1 C51 C52 C50 . +CM1 H511 C51 . . +CM1 H512 C51 . . +CM1 C50 C51 C49 . +CM1 H501 C50 . . +CM1 H502 C50 . . +CM1 C49 C50 C48 . +CM1 H491 C49 . . +CM1 H492 C49 . . +CM1 C48 C49 C47 . +CM1 H48 C48 . . +CM1 C47 C48 C45 . +CM1 H47 C47 . . +CM1 C45 C47 N43 . +CM1 H45 C45 . . +CM1 O46 C45 FE . +CM1 FE O46 O36 . +CM1 O36 FE N35 . +CM1 N35 O36 C37 . +CM1 C34 N35 C33 . +CM1 H341 C34 . . +CM1 H342 C34 . . +CM1 C33 C34 C32 . +CM1 H331 C33 . . +CM1 H332 C33 . . +CM1 C32 C33 C31 . +CM1 H321 C32 . . +CM1 H322 C32 . . +CM1 C31 C32 H311 . +CM1 H312 C31 . . +CM1 H311 C31 . . +CM1 C37 N35 C30 . +CM1 O38 C37 . . +CM1 C30 C37 N29 . +CM1 H30 C30 . . +CM1 N29 C30 C27 . +CM1 H29 N29 . . +CM1 C27 N29 C25 . +CM1 H27 C27 . . +CM1 O28 C27 H28 . +CM1 H28 O28 . . +CM1 C25 C27 C22 . +CM1 H251 C25 . . +CM1 H252 C25 . . +CM1 C22 C25 O21 . +CM1 H22 C22 . . +CM1 C23 C22 H231 . +CM1 H233 C23 . . +CM1 H232 C23 . . +CM1 H231 C23 . . +CM1 O21 C22 C19 . +CM1 C19 O21 O20 . +CM1 O20 C19 . . +CM1 N43 C45 C42 . +CM1 O44 N43 . . +CM1 C42 N43 C41 . +CM1 H421 C42 . . +CM1 H422 C42 . . +CM1 C41 C42 C40 . +CM1 H411 C41 . . +CM1 H412 C41 . . +CM1 C40 C41 C39 . +CM1 H401 C40 . . +CM1 H402 C40 . . +CM1 C39 C40 C18 . +CM1 H391 C39 . . +CM1 H392 C39 . . +CM1 C18 C39 N17 . +CM1 H18 C18 . . +CM1 N17 C18 C15 . +CM1 H17 N17 . . +CM1 C15 N17 C12 . +CM1 O16 C15 . . +CM1 C12 C15 C13 . +CM1 H12 C12 . . +CM1 N11 C12 . . +CM1 C13 C12 O14 . +CM1 H131 C13 . . +CM1 H132 C13 . . +CM1 O14 C13 C10 . +CM1 C10 O14 C8 . +CM1 C8 C10 C7 . +CM1 C3 C8 O2 . +CM1 O2 C3 . . +CM1 C7 C8 C6 . +CM1 H7 C7 . . +CM1 C6 C7 C5 . +CM1 H6 C6 . . +CM1 C5 C6 C4 . +CM1 H5 C5 . . +CM1 C4 C5 H4 . +CM1 H4 C4 . END +CM1 FE O2 . ADD +CM1 FE O44 . ADD +CM1 C3 C4 . ADD +CM1 C10 N11 . ADD +CM1 C18 C19 . ADD +CM1 C30 C31 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CM1 O2 O(C[6a]C[6a]2) +CM1 C3 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(O){1|C<3>,1|N<2>,1|O<2>,2|H<1>} +CM1 C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +CM1 C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<1>} +CM1 C6 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +CM1 C7 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|O<1>,1|O<2>} +CM1 C8 C[6a](C[5]N[5]O[5])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<3>,2|C<4>,2|H<1>} +CM1 C10 C[5](C[6a]C[6a]2)(N[5]C[5])(O[5]C[5]){1|O<1>,3|C<3>,4|H<1>} +CM1 N11 N[5](C[5]C[6a]O[5])(C[5]C[5]CH){2|C<3>,2|H<1>} +CM1 C12 C[5](C[5]O[5]HH)(N[5]C[5])(CNO)(H){1|C<3>} +CM1 C13 C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>} +CM1 O14 O[5](C[5]C[6a]N[5])(C[5]C[5]HH){1|H<1>,3|C<3>} +CM1 C15 C(C[5]C[5]N[5]H)(NCH)(O) +CM1 O16 O(CC[5]N) +CM1 N17 N(CC[5]O)(CCCH)(H) +CM1 C18 C(CCHH)(COO)(NCH)(H) +CM1 C19 C(CCHN)(OC)(O) +CM1 O20 O(CCO) +CM1 O21 O(CCCH)(CCO) +CM1 C22 C(CCHH)(CH3)(OC)(H) +CM1 C23 C(CCHO)(H)3 +CM1 C25 C(CCHO)(CHNO)(H)2 +CM1 C27 C(CCHH)(NCH)(OH)(H) +CM1 O28 O(CCHN)(H) +CM1 N29 N(CCCH)(CCHO)(H) +CM1 C30 C(CCHH)(CNO)(NCH)(H) +CM1 C31 C(CCHH)(CCHN)(H)2 +CM1 C32 C(CCHH)2(H)2 +CM1 C33 C(CCHH)(CHHN)(H)2 +CM1 C34 C(CCHH)(NCO)(H)2 +CM1 N35 N(CCHH)(CCO)(O) +CM1 O36 O(NCC) +CM1 C37 C(CCHN)(NCO)(O) +CM1 O38 O(CCN) +CM1 C39 C(CCHH)(CCHN)(H)2 +CM1 C40 C(CCHH)2(H)2 +CM1 C41 C(CCHH)(CHHN)(H)2 +CM1 C42 C(CCHH)(NCO)(H)2 +CM1 N43 N(CCHH)(CCHO)(O) +CM1 O44 O(NCC) +CM1 C45 C(CCH)(NCO)(H)(O) +CM1 O46 O(CCHN) +CM1 C47 C(CHNO)(CCH)(H) +CM1 C48 C(CCHH)(CCH)(H) +CM1 C49 C(CCHH)(CCH)(H)2 +CM1 C50 C(CCHH)2(H)2 +CM1 C51 C(CCHH)2(H)2 +CM1 C52 C(CCHH)2(H)2 +CM1 C53 C(CCHH)2(H)2 +CM1 C54 C(CCHH)(COO)(H)2 +CM1 C55 C(CCHH)(O)2 +CM1 O56 O(CCO) +CM1 O57 O(CCO) +CM1 H4 H(C[6a]C[6a]2) +CM1 H5 H(C[6a]C[6a]2) +CM1 H6 H(C[6a]C[6a]2) +CM1 H7 H(C[6a]C[6a]2) +CM1 H12 H(C[5]C[5]N[5]C) +CM1 H131 H(C[5]C[5]O[5]H) +CM1 H132 H(C[5]C[5]O[5]H) +CM1 H17 H(NCC) +CM1 H18 H(CCCN) +CM1 H22 H(CCCO) +CM1 H231 H(CCHH) +CM1 H232 H(CCHH) +CM1 H233 H(CCHH) +CM1 H251 H(CCCH) +CM1 H252 H(CCCH) +CM1 H27 H(CCNO) +CM1 H28 H(OC) +CM1 H29 H(NCC) +CM1 H30 H(CCCN) +CM1 H311 H(CCCH) +CM1 H312 H(CCCH) +CM1 H321 H(CCCH) +CM1 H322 H(CCCH) +CM1 H331 H(CCCH) +CM1 H332 H(CCCH) +CM1 H341 H(CCHN) +CM1 H342 H(CCHN) +CM1 H391 H(CCCH) +CM1 H392 H(CCCH) +CM1 H401 H(CCCH) +CM1 H402 H(CCCH) +CM1 H411 H(CCCH) +CM1 H412 H(CCCH) +CM1 H421 H(CCHN) +CM1 H422 H(CCHN) +CM1 H45 H(CCNO) +CM1 H47 H(CCC) +CM1 H48 H(CCC) +CM1 H491 H(CCCH) +CM1 H492 H(CCCH) +CM1 H501 H(CCCH) +CM1 H502 H(CCCH) +CM1 H511 H(CCCH) +CM1 H512 H(CCCH) +CM1 H521 H(CCCH) +CM1 H522 H(CCCH) +CM1 H531 H(CCCH) +CM1 H532 H(CCCH) +CM1 H541 H(CCCH) +CM1 H542 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CM1 FE O2 single 1.870 0.020 1.870 0.020 -CM1 O36 FE single 1.870 0.020 1.870 0.020 -CM1 FE O44 single 1.870 0.020 1.870 0.020 -CM1 FE O46 single 1.870 0.020 1.870 0.020 -CM1 O2 C3 single 1.370 0.020 1.370 0.020 -CM1 C3 C4 double 1.390 0.020 1.390 0.020 -CM1 C3 C8 single 1.487 0.020 1.487 0.020 -CM1 C4 C5 single 1.390 0.020 1.390 0.020 -CM1 H4 C4 single 1.082 0.013 0.975 0.010 -CM1 C5 C6 double 1.390 0.020 1.390 0.020 -CM1 H5 C5 single 1.082 0.013 0.975 0.010 -CM1 C6 C7 single 1.390 0.020 1.390 0.020 -CM1 H6 C6 single 1.082 0.013 0.975 0.010 -CM1 C7 C8 double 1.390 0.020 1.390 0.020 -CM1 H7 C7 single 1.082 0.013 0.975 0.010 -CM1 C8 C10 single 1.500 0.020 1.500 0.020 -CM1 C10 N11 double 1.260 0.020 1.260 0.020 -CM1 C10 O14 single 1.454 0.020 1.454 0.020 -CM1 N11 C12 single 1.455 0.020 1.455 0.020 -CM1 C13 C12 single 1.524 0.020 1.524 0.020 -CM1 C12 C15 single 1.500 0.020 1.500 0.020 -CM1 H12 C12 single 1.089 0.010 0.989 0.005 -CM1 O14 C13 single 1.426 0.020 1.426 0.020 -CM1 H131 C13 single 1.089 0.010 0.989 0.005 -CM1 H132 C13 single 1.089 0.010 0.989 0.005 -CM1 O16 C15 double 1.220 0.020 1.220 0.020 -CM1 C15 N17 single 1.330 0.020 1.330 0.020 -CM1 N17 C18 single 1.450 0.020 1.450 0.020 -CM1 H17 N17 single 1.016 0.010 0.899 0.007 -CM1 C18 C19 single 1.500 0.020 1.500 0.020 -CM1 C18 C39 single 1.524 0.020 1.524 0.020 -CM1 H18 C18 single 1.089 0.010 0.989 0.005 -CM1 O20 C19 deloc 1.220 0.020 1.220 0.020 -CM1 C19 O21 deloc 1.454 0.020 1.454 0.020 -CM1 O21 C22 single 1.426 0.020 1.426 0.020 -CM1 C23 C22 single 1.524 0.020 1.524 0.020 -CM1 C22 C25 single 1.524 0.020 1.524 0.020 -CM1 H22 C22 single 1.089 0.010 0.989 0.005 -CM1 H231 C23 single 1.089 0.010 0.989 0.005 -CM1 H232 C23 single 1.089 0.010 0.989 0.005 -CM1 H233 C23 single 1.089 0.010 0.989 0.005 -CM1 C25 C27 single 1.524 0.020 1.524 0.020 -CM1 H251 C25 single 1.089 0.010 0.989 0.005 -CM1 H252 C25 single 1.089 0.010 0.989 0.005 -CM1 O28 C27 single 1.432 0.020 1.432 0.020 -CM1 C27 N29 single 1.450 0.020 1.450 0.020 -CM1 H27 C27 single 1.089 0.010 0.989 0.005 -CM1 H28 O28 single 0.970 0.012 0.839 0.014 -CM1 N29 C30 single 1.450 0.020 1.450 0.020 -CM1 H29 N29 single 1.036 0.016 0.914 0.007 -CM1 C30 C31 single 1.524 0.020 1.524 0.020 -CM1 C30 C37 single 1.500 0.020 1.500 0.020 -CM1 H30 C30 single 1.089 0.010 0.989 0.005 -CM1 C31 C32 single 1.524 0.020 1.524 0.020 -CM1 H311 C31 single 1.089 0.010 0.989 0.005 -CM1 H312 C31 single 1.089 0.010 0.989 0.005 -CM1 C32 C33 single 1.524 0.020 1.524 0.020 -CM1 H321 C32 single 1.089 0.010 0.989 0.005 -CM1 H322 C32 single 1.089 0.010 0.989 0.005 -CM1 C33 C34 single 1.524 0.020 1.524 0.020 -CM1 H331 C33 single 1.089 0.010 0.989 0.005 -CM1 H332 C33 single 1.089 0.010 0.989 0.005 -CM1 C34 N35 single 1.455 0.020 1.455 0.020 -CM1 H341 C34 single 1.089 0.010 0.989 0.005 -CM1 H342 C34 single 1.089 0.010 0.989 0.005 -CM1 N35 O36 single 1.255 0.020 1.255 0.020 -CM1 C37 N35 single 1.330 0.020 1.330 0.020 -CM1 O38 C37 double 1.220 0.020 1.220 0.020 -CM1 C39 C40 single 1.524 0.020 1.524 0.020 -CM1 H391 C39 single 1.089 0.010 0.989 0.005 -CM1 H392 C39 single 1.089 0.010 0.989 0.005 -CM1 C40 C41 single 1.524 0.020 1.524 0.020 -CM1 H401 C40 single 1.089 0.010 0.989 0.005 -CM1 H402 C40 single 1.089 0.010 0.989 0.005 -CM1 C41 C42 single 1.524 0.020 1.524 0.020 -CM1 H411 C41 single 1.089 0.010 0.989 0.005 -CM1 H412 C41 single 1.089 0.010 0.989 0.005 -CM1 C42 N43 single 1.469 0.020 1.469 0.020 -CM1 H421 C42 single 1.089 0.010 0.989 0.005 -CM1 H422 C42 single 1.089 0.010 0.989 0.005 -CM1 O44 N43 single 1.345 0.020 1.345 0.020 -CM1 N43 C45 single 1.469 0.020 1.469 0.020 -CM1 O46 C45 single 1.426 0.020 1.426 0.020 -CM1 C45 C47 single 1.510 0.020 1.510 0.020 -CM1 H45 C45 single 1.089 0.010 0.989 0.005 -CM1 C47 C48 double 1.330 0.020 1.330 0.020 -CM1 H47 C47 single 1.082 0.013 0.975 0.010 -CM1 C48 C49 single 1.510 0.020 1.510 0.020 -CM1 H48 C48 single 1.082 0.013 0.975 0.010 -CM1 C49 C50 single 1.524 0.020 1.524 0.020 -CM1 H491 C49 single 1.089 0.010 0.989 0.005 -CM1 H492 C49 single 1.089 0.010 0.989 0.005 -CM1 C50 C51 single 1.524 0.020 1.524 0.020 -CM1 H501 C50 single 1.089 0.010 0.989 0.005 -CM1 H502 C50 single 1.089 0.010 0.989 0.005 -CM1 C51 C52 single 1.524 0.020 1.524 0.020 -CM1 H511 C51 single 1.089 0.010 0.989 0.005 -CM1 H512 C51 single 1.089 0.010 0.989 0.005 -CM1 C52 C53 single 1.524 0.020 1.524 0.020 -CM1 H521 C52 single 1.089 0.010 0.989 0.005 -CM1 H522 C52 single 1.089 0.010 0.989 0.005 -CM1 C53 C54 single 1.524 0.020 1.524 0.020 -CM1 H531 C53 single 1.089 0.010 0.989 0.005 -CM1 H532 C53 single 1.089 0.010 0.989 0.005 -CM1 C54 C55 single 1.510 0.020 1.510 0.020 -CM1 H541 C54 single 1.089 0.010 0.989 0.005 -CM1 H542 C54 single 1.089 0.010 0.989 0.005 -CM1 O56 C55 deloc 1.250 0.020 1.250 0.020 -CM1 C55 O57 deloc 1.250 0.020 1.250 0.020 +CM1 FE O2 SINGLE n 2.02 0.1 2.02 0.1 +CM1 FE O36 SINGLE n 2.02 0.1 2.02 0.1 +CM1 FE O44 SINGLE n 2.02 0.1 2.02 0.1 +CM1 FE O46 SINGLE n 2.02 0.1 2.02 0.1 +CM1 O2 C3 SINGLE n 1.255 0.0200 1.255 0.0200 +CM1 C3 C4 DOUBLE y 1.424 0.0147 1.424 0.0147 +CM1 C3 C8 SINGLE y 1.403 0.0200 1.403 0.0200 +CM1 C4 C5 SINGLE y 1.382 0.0125 1.382 0.0125 +CM1 C5 C6 DOUBLE y 1.376 0.0151 1.376 0.0151 +CM1 C6 C7 SINGLE y 1.385 0.0102 1.385 0.0102 +CM1 C7 C8 DOUBLE y 1.402 0.0100 1.402 0.0100 +CM1 C8 C10 SINGLE n 1.462 0.0112 1.462 0.0112 +CM1 C10 N11 DOUBLE n 1.269 0.0101 1.269 0.0101 +CM1 C10 O14 SINGLE n 1.359 0.0123 1.359 0.0123 +CM1 N11 C12 SINGLE n 1.472 0.0103 1.472 0.0103 +CM1 C12 C13 SINGLE n 1.533 0.0127 1.533 0.0127 +CM1 C12 C15 SINGLE n 1.525 0.0130 1.525 0.0130 +CM1 C13 O14 SINGLE n 1.450 0.0167 1.450 0.0167 +CM1 C15 O16 DOUBLE n 1.230 0.0100 1.230 0.0100 +CM1 C15 N17 SINGLE n 1.339 0.0114 1.339 0.0114 +CM1 N17 C18 SINGLE n 1.451 0.0100 1.451 0.0100 +CM1 C18 C19 SINGLE n 1.519 0.0124 1.519 0.0124 +CM1 C18 C39 SINGLE n 1.537 0.0103 1.537 0.0103 +CM1 C19 O20 DOUBLE n 1.198 0.0100 1.198 0.0100 +CM1 C19 O21 SINGLE n 1.337 0.0119 1.337 0.0119 +CM1 O21 C22 SINGLE n 1.455 0.0121 1.455 0.0121 +CM1 C22 C23 SINGLE n 1.516 0.0100 1.516 0.0100 +CM1 C22 C25 SINGLE n 1.522 0.0154 1.522 0.0154 +CM1 C25 C27 SINGLE n 1.523 0.0114 1.523 0.0114 +CM1 C27 O28 SINGLE n 1.418 0.0135 1.418 0.0135 +CM1 C27 N29 SINGLE n 1.469 0.0150 1.469 0.0150 +CM1 N29 C30 SINGLE n 1.465 0.0100 1.465 0.0100 +CM1 C30 C31 SINGLE n 1.536 0.0131 1.536 0.0131 +CM1 C30 C37 SINGLE n 1.524 0.0141 1.524 0.0141 +CM1 C31 C32 SINGLE n 1.523 0.0189 1.523 0.0189 +CM1 C32 C33 SINGLE n 1.525 0.0102 1.525 0.0102 +CM1 C33 C34 SINGLE n 1.521 0.0200 1.521 0.0200 +CM1 C34 N35 SINGLE n 1.455 0.0111 1.455 0.0111 +CM1 N35 O36 SINGLE n 1.298 0.0200 1.298 0.0200 +CM1 N35 C37 SINGLE n 1.336 0.0134 1.336 0.0134 +CM1 C37 O38 DOUBLE n 1.229 0.0152 1.229 0.0152 +CM1 C39 C40 SINGLE n 1.522 0.0200 1.522 0.0200 +CM1 C40 C41 SINGLE n 1.524 0.0122 1.524 0.0122 +CM1 C41 C42 SINGLE n 1.516 0.0194 1.516 0.0194 +CM1 C42 N43 SINGLE n 1.465 0.0150 1.465 0.0150 +CM1 N43 O44 SINGLE n 1.240 0.0200 1.240 0.0200 +CM1 N43 C45 SINGLE n 1.466 0.0148 1.466 0.0148 +CM1 C45 O46 SINGLE n 1.423 0.0194 1.423 0.0194 +CM1 C45 C47 SINGLE n 1.506 0.0200 1.506 0.0200 +CM1 C47 C48 DOUBLE n 1.324 0.0200 1.324 0.0200 +CM1 C48 C49 SINGLE n 1.501 0.0200 1.501 0.0200 +CM1 C49 C50 SINGLE n 1.532 0.0148 1.532 0.0148 +CM1 C50 C51 SINGLE n 1.521 0.0200 1.521 0.0200 +CM1 C51 C52 SINGLE n 1.523 0.0122 1.523 0.0122 +CM1 C52 C53 SINGLE n 1.525 0.0102 1.525 0.0102 +CM1 C53 C54 SINGLE n 1.517 0.0200 1.517 0.0200 +CM1 C54 C55 SINGLE n 1.518 0.0135 1.518 0.0135 +CM1 C55 O56 SINGLE n 1.249 0.0161 1.249 0.0161 +CM1 C55 O57 DOUBLE n 1.249 0.0161 1.249 0.0161 +CM1 C4 H4 SINGLE n 1.085 0.0150 0.941 0.0175 +CM1 C5 H5 SINGLE n 1.085 0.0150 0.944 0.0172 +CM1 C6 H6 SINGLE n 1.085 0.0150 0.943 0.0175 +CM1 C7 H7 SINGLE n 1.085 0.0150 0.942 0.0155 +CM1 C12 H12 SINGLE n 1.092 0.0100 0.989 0.0127 +CM1 C13 H131 SINGLE n 1.092 0.0100 0.980 0.0119 +CM1 C13 H132 SINGLE n 1.092 0.0100 0.980 0.0119 +CM1 N17 H17 SINGLE n 1.013 0.0120 0.865 0.0200 +CM1 C18 H18 SINGLE n 1.092 0.0100 0.995 0.0153 +CM1 C22 H22 SINGLE n 1.092 0.0100 0.987 0.0200 +CM1 C23 H231 SINGLE n 1.092 0.0100 0.972 0.0148 +CM1 C23 H232 SINGLE n 1.092 0.0100 0.972 0.0148 +CM1 C23 H233 SINGLE n 1.092 0.0100 0.972 0.0148 +CM1 C25 H251 SINGLE n 1.092 0.0100 0.985 0.0129 +CM1 C25 H252 SINGLE n 1.092 0.0100 0.985 0.0129 +CM1 C27 H27 SINGLE n 1.092 0.0100 0.988 0.0198 +CM1 O28 H28 SINGLE n 0.972 0.0180 0.864 0.0200 +CM1 N29 H29 SINGLE n 1.018 0.0520 0.874 0.0200 +CM1 C30 H30 SINGLE n 1.092 0.0100 0.985 0.0200 +CM1 C31 H311 SINGLE n 1.092 0.0100 0.981 0.0141 +CM1 C31 H312 SINGLE n 1.092 0.0100 0.981 0.0141 +CM1 C32 H321 SINGLE n 1.092 0.0100 0.982 0.0163 +CM1 C32 H322 SINGLE n 1.092 0.0100 0.982 0.0163 +CM1 C33 H331 SINGLE n 1.092 0.0100 0.982 0.0161 +CM1 C33 H332 SINGLE n 1.092 0.0100 0.982 0.0161 +CM1 C34 H341 SINGLE n 1.092 0.0100 0.965 0.0200 +CM1 C34 H342 SINGLE n 1.092 0.0100 0.965 0.0200 +CM1 C39 H391 SINGLE n 1.092 0.0100 0.980 0.0200 +CM1 C39 H392 SINGLE n 1.092 0.0100 0.980 0.0200 +CM1 C40 H401 SINGLE n 1.092 0.0100 0.982 0.0163 +CM1 C40 H402 SINGLE n 1.092 0.0100 0.982 0.0163 +CM1 C41 H411 SINGLE n 1.092 0.0100 0.982 0.0163 +CM1 C41 H412 SINGLE n 1.092 0.0100 0.982 0.0163 +CM1 C42 H421 SINGLE n 1.092 0.0100 0.981 0.0171 +CM1 C42 H422 SINGLE n 1.092 0.0100 0.981 0.0171 +CM1 C45 H45 SINGLE n 1.092 0.0100 0.980 0.0161 +CM1 C47 H47 SINGLE n 1.085 0.0150 0.946 0.0190 +CM1 C48 H48 SINGLE n 1.085 0.0150 0.950 0.0200 +CM1 C49 H491 SINGLE n 1.092 0.0100 0.981 0.0200 +CM1 C49 H492 SINGLE n 1.092 0.0100 0.981 0.0200 +CM1 C50 H501 SINGLE n 1.092 0.0100 0.982 0.0161 +CM1 C50 H502 SINGLE n 1.092 0.0100 0.982 0.0161 +CM1 C51 H511 SINGLE n 1.092 0.0100 0.982 0.0163 +CM1 C51 H512 SINGLE n 1.092 0.0100 0.982 0.0163 +CM1 C52 H521 SINGLE n 1.092 0.0100 0.982 0.0163 +CM1 C52 H522 SINGLE n 1.092 0.0100 0.982 0.0163 +CM1 C53 H531 SINGLE n 1.092 0.0100 0.982 0.0161 +CM1 C53 H532 SINGLE n 1.092 0.0100 0.982 0.0161 +CM1 C54 H541 SINGLE n 1.092 0.0100 0.981 0.0172 +CM1 C54 H542 SINGLE n 1.092 0.0100 0.981 0.0172 loop_ _chem_comp_angle.comp_id @@ -367,209 +477,209 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CM1 O57 C55 O56 123.000 3.000 -CM1 O57 C55 C54 118.500 3.000 -CM1 O56 C55 C54 118.500 3.000 -CM1 C55 C54 H541 109.470 3.000 -CM1 C55 C54 H542 109.470 3.000 -CM1 C55 C54 C53 109.470 3.000 -CM1 H541 C54 H542 107.900 3.000 -CM1 H541 C54 C53 109.470 3.000 -CM1 H542 C54 C53 109.470 3.000 -CM1 C54 C53 H531 109.470 3.000 -CM1 C54 C53 H532 109.470 3.000 -CM1 C54 C53 C52 111.000 3.000 -CM1 H531 C53 H532 107.900 3.000 -CM1 H531 C53 C52 109.470 3.000 -CM1 H532 C53 C52 109.470 3.000 -CM1 C53 C52 H521 109.470 3.000 -CM1 C53 C52 H522 109.470 3.000 -CM1 C53 C52 C51 111.000 3.000 -CM1 H521 C52 H522 107.900 3.000 -CM1 H521 C52 C51 109.470 3.000 -CM1 H522 C52 C51 109.470 3.000 -CM1 C52 C51 H511 109.470 3.000 -CM1 C52 C51 H512 109.470 3.000 -CM1 C52 C51 C50 111.000 3.000 -CM1 H511 C51 H512 107.900 3.000 -CM1 H511 C51 C50 109.470 3.000 -CM1 H512 C51 C50 109.470 3.000 -CM1 C51 C50 H501 109.470 3.000 -CM1 C51 C50 H502 109.470 3.000 -CM1 C51 C50 C49 111.000 3.000 -CM1 H501 C50 H502 107.900 3.000 -CM1 H501 C50 C49 109.470 3.000 -CM1 H502 C50 C49 109.470 3.000 -CM1 C50 C49 H491 109.470 3.000 -CM1 C50 C49 H492 109.470 3.000 -CM1 C50 C49 C48 109.470 3.000 -CM1 H491 C49 H492 107.900 3.000 -CM1 H491 C49 C48 109.470 3.000 -CM1 H492 C49 C48 109.470 3.000 -CM1 C49 C48 H48 120.000 3.000 -CM1 C49 C48 C47 120.000 3.000 -CM1 H48 C48 C47 120.000 3.000 -CM1 C48 C47 H47 120.000 3.000 -CM1 C48 C47 C45 120.000 3.000 -CM1 H47 C47 C45 120.000 3.000 -CM1 C47 C45 H45 108.810 3.000 -CM1 C47 C45 O46 109.500 3.000 -CM1 C47 C45 N43 109.500 3.000 -CM1 H45 C45 O46 109.470 3.000 -CM1 H45 C45 N43 109.500 3.000 -CM1 O46 C45 N43 109.500 3.000 -CM1 C45 O46 FE 120.000 3.000 -CM1 O46 FE O36 90.000 3.000 -CM1 O46 FE O2 90.000 3.000 -CM1 O46 FE O44 90.000 3.000 -CM1 O2 FE O44 90.000 3.000 -CM1 O36 FE O2 90.000 3.000 -CM1 O36 FE O44 90.000 3.000 -CM1 FE O36 N35 120.000 3.000 -CM1 O36 N35 C34 120.000 3.000 -CM1 O36 N35 C37 120.000 3.000 -CM1 C34 N35 C37 127.000 3.000 -CM1 N35 C34 H341 109.470 3.000 -CM1 N35 C34 H342 109.470 3.000 -CM1 N35 C34 C33 105.000 3.000 -CM1 H341 C34 H342 107.900 3.000 -CM1 H341 C34 C33 109.470 3.000 -CM1 H342 C34 C33 109.470 3.000 -CM1 C34 C33 H331 109.470 3.000 -CM1 C34 C33 H332 109.470 3.000 -CM1 C34 C33 C32 111.000 3.000 -CM1 H331 C33 H332 107.900 3.000 -CM1 H331 C33 C32 109.470 3.000 -CM1 H332 C33 C32 109.470 3.000 -CM1 C33 C32 H321 109.470 3.000 -CM1 C33 C32 H322 109.470 3.000 -CM1 C33 C32 C31 111.000 3.000 -CM1 H321 C32 H322 107.900 3.000 -CM1 H321 C32 C31 109.470 3.000 -CM1 H322 C32 C31 109.470 3.000 -CM1 C32 C31 H312 109.470 3.000 -CM1 C32 C31 H311 109.470 3.000 -CM1 C32 C31 C30 111.000 3.000 -CM1 H312 C31 H311 107.900 3.000 -CM1 H312 C31 C30 109.470 3.000 -CM1 H311 C31 C30 109.470 3.000 -CM1 N35 C37 O38 123.000 3.000 -CM1 N35 C37 C30 116.500 3.000 -CM1 O38 C37 C30 120.500 3.000 -CM1 C37 C30 H30 108.810 3.000 -CM1 C37 C30 N29 111.600 3.000 -CM1 C37 C30 C31 109.470 3.000 -CM1 H30 C30 N29 108.550 3.000 -CM1 H30 C30 C31 108.340 3.000 -CM1 N29 C30 C31 110.000 3.000 -CM1 C30 N29 H29 118.500 3.000 -CM1 C30 N29 C27 120.000 3.000 -CM1 H29 N29 C27 118.500 3.000 -CM1 N29 C27 H27 108.550 3.000 -CM1 N29 C27 O28 109.470 3.000 -CM1 N29 C27 C25 110.000 3.000 -CM1 H27 C27 O28 109.470 3.000 -CM1 H27 C27 C25 108.340 3.000 -CM1 O28 C27 C25 109.470 3.000 -CM1 C27 O28 H28 109.470 3.000 -CM1 C27 C25 H251 109.470 3.000 -CM1 C27 C25 H252 109.470 3.000 -CM1 C27 C25 C22 111.000 3.000 -CM1 H251 C25 H252 107.900 3.000 -CM1 H251 C25 C22 109.470 3.000 -CM1 H252 C25 C22 109.470 3.000 -CM1 C25 C22 H22 108.340 3.000 -CM1 C25 C22 C23 111.000 3.000 -CM1 C25 C22 O21 109.470 3.000 -CM1 H22 C22 C23 108.340 3.000 -CM1 H22 C22 O21 109.470 3.000 -CM1 C23 C22 O21 109.470 3.000 -CM1 C22 C23 H233 109.470 3.000 -CM1 C22 C23 H232 109.470 3.000 -CM1 C22 C23 H231 109.470 3.000 -CM1 H233 C23 H232 109.470 3.000 -CM1 H233 C23 H231 109.470 3.000 -CM1 H232 C23 H231 109.470 3.000 -CM1 C22 O21 C19 111.800 3.000 -CM1 O21 C19 O20 119.000 3.000 -CM1 O21 C19 C18 120.000 3.000 -CM1 O20 C19 C18 120.500 3.000 -CM1 C45 N43 O44 109.500 3.000 -CM1 C45 N43 C42 109.470 3.000 -CM1 O44 N43 C42 109.500 3.000 -CM1 N43 O44 FE 120.000 3.000 -CM1 N43 C42 H421 109.470 3.000 -CM1 N43 C42 H422 109.470 3.000 -CM1 N43 C42 C41 109.470 3.000 -CM1 H421 C42 H422 107.900 3.000 -CM1 H421 C42 C41 109.470 3.000 -CM1 H422 C42 C41 109.470 3.000 -CM1 C42 C41 H411 109.470 3.000 -CM1 C42 C41 H412 109.470 3.000 -CM1 C42 C41 C40 111.000 3.000 -CM1 H411 C41 H412 107.900 3.000 -CM1 H411 C41 C40 109.470 3.000 -CM1 H412 C41 C40 109.470 3.000 -CM1 C41 C40 H401 109.470 3.000 -CM1 C41 C40 H402 109.470 3.000 -CM1 C41 C40 C39 111.000 3.000 -CM1 H401 C40 H402 107.900 3.000 -CM1 H401 C40 C39 109.470 3.000 -CM1 H402 C40 C39 109.470 3.000 -CM1 C40 C39 H391 109.470 3.000 -CM1 C40 C39 H392 109.470 3.000 -CM1 C40 C39 C18 111.000 3.000 -CM1 H391 C39 H392 107.900 3.000 -CM1 H391 C39 C18 109.470 3.000 -CM1 H392 C39 C18 109.470 3.000 -CM1 C39 C18 H18 108.340 3.000 -CM1 C39 C18 N17 110.000 3.000 -CM1 C39 C18 C19 109.470 3.000 -CM1 H18 C18 N17 108.550 3.000 -CM1 H18 C18 C19 108.810 3.000 -CM1 N17 C18 C19 111.600 3.000 -CM1 C18 N17 H17 118.500 3.000 -CM1 C18 N17 C15 121.500 3.000 -CM1 H17 N17 C15 120.000 3.000 -CM1 N17 C15 O16 123.000 3.000 -CM1 N17 C15 C12 116.500 3.000 -CM1 O16 C15 C12 120.500 3.000 -CM1 C15 C12 H12 108.810 3.000 -CM1 C15 C12 N11 111.600 3.000 -CM1 C15 C12 C13 109.470 3.000 -CM1 H12 C12 N11 109.470 3.000 -CM1 H12 C12 C13 108.340 3.000 -CM1 N11 C12 C13 105.000 3.000 -CM1 C12 N11 C10 121.000 3.000 -CM1 C12 C13 H131 109.470 3.000 -CM1 C12 C13 H132 109.470 3.000 -CM1 C12 C13 O14 109.470 3.000 -CM1 H131 C13 H132 107.900 3.000 -CM1 H131 C13 O14 109.470 3.000 -CM1 H132 C13 O14 109.470 3.000 -CM1 C13 O14 C10 120.000 3.000 -CM1 O14 C10 C8 120.000 3.000 -CM1 O14 C10 N11 120.000 3.000 -CM1 C8 C10 N11 120.000 3.000 -CM1 C10 C8 C3 120.000 3.000 -CM1 C10 C8 C7 120.000 3.000 -CM1 C3 C8 C7 120.000 3.000 -CM1 C8 C3 O2 120.000 3.000 -CM1 C8 C3 C4 120.000 3.000 -CM1 O2 C3 C4 120.000 3.000 -CM1 C3 O2 FE 120.000 3.000 -CM1 C8 C7 H7 120.000 3.000 -CM1 C8 C7 C6 120.000 3.000 -CM1 H7 C7 C6 120.000 3.000 -CM1 C7 C6 H6 120.000 3.000 -CM1 C7 C6 C5 120.000 3.000 -CM1 H6 C6 C5 120.000 3.000 -CM1 C6 C5 H5 120.000 3.000 -CM1 C6 C5 C4 120.000 3.000 -CM1 H5 C5 C4 120.000 3.000 -CM1 C5 C4 H4 120.000 3.000 -CM1 C5 C4 C3 120.000 3.000 -CM1 H4 C4 C3 120.000 3.000 +CM1 FE O2 C3 109.47 5.0 +CM1 FE O36 N35 109.47 5.0 +CM1 FE O44 N43 109.47 5.0 +CM1 FE O46 C45 109.47 5.0 +CM1 O2 C3 C4 119.331 2.94 +CM1 O2 C3 C8 120.752 3.00 +CM1 C4 C3 C8 119.918 1.50 +CM1 C3 C4 C5 120.472 1.50 +CM1 C3 C4 H4 119.349 1.50 +CM1 C5 C4 H4 120.179 1.50 +CM1 C4 C5 C6 120.219 1.50 +CM1 C4 C5 H5 119.696 1.50 +CM1 C6 C5 H5 120.086 1.50 +CM1 C5 C6 C7 119.831 1.50 +CM1 C5 C6 H6 120.171 1.50 +CM1 C7 C6 H6 119.998 1.50 +CM1 C6 C7 C8 120.529 1.50 +CM1 C6 C7 H7 119.874 1.50 +CM1 C8 C7 H7 119.597 1.50 +CM1 C3 C8 C7 119.032 2.74 +CM1 C3 C8 C10 120.680 2.10 +CM1 C7 C8 C10 120.288 1.95 +CM1 C8 C10 N11 126.297 1.50 +CM1 C8 C10 O14 115.978 3.00 +CM1 N11 C10 O14 117.725 1.50 +CM1 C10 N11 C12 108.128 3.00 +CM1 N11 C12 C13 104.755 3.00 +CM1 N11 C12 C15 108.305 3.00 +CM1 N11 C12 H12 108.889 3.00 +CM1 C13 C12 C15 113.864 3.00 +CM1 C13 C12 H12 108.931 3.00 +CM1 C15 C12 H12 109.553 1.50 +CM1 C12 C13 O14 104.213 2.73 +CM1 C12 C13 H131 111.249 3.00 +CM1 C12 C13 H132 111.249 3.00 +CM1 O14 C13 H131 110.655 3.00 +CM1 O14 C13 H132 110.655 3.00 +CM1 H131 C13 H132 109.080 1.50 +CM1 C10 O14 C13 105.310 1.50 +CM1 C12 C15 O16 121.093 1.50 +CM1 C12 C15 N17 115.526 1.50 +CM1 O16 C15 N17 123.381 1.50 +CM1 C15 N17 C18 121.857 2.79 +CM1 C15 N17 H17 119.247 3.00 +CM1 C18 N17 H17 118.895 3.00 +CM1 N17 C18 C19 109.638 1.50 +CM1 N17 C18 C39 110.629 2.29 +CM1 N17 C18 H18 109.044 1.50 +CM1 C19 C18 C39 110.354 3.00 +CM1 C19 C18 H18 108.041 1.69 +CM1 C39 C18 H18 108.116 2.79 +CM1 C18 C19 O20 124.521 1.80 +CM1 C18 C19 O21 110.945 2.35 +CM1 O20 C19 O21 124.534 1.50 +CM1 C19 O21 C22 117.924 1.97 +CM1 O21 C22 C23 107.717 3.00 +CM1 O21 C22 C25 107.219 3.00 +CM1 O21 C22 H22 109.531 1.50 +CM1 C23 C22 C25 113.391 3.00 +CM1 C23 C22 H22 109.490 1.50 +CM1 C25 C22 H22 108.640 2.13 +CM1 C22 C23 H231 109.452 1.50 +CM1 C22 C23 H232 109.452 1.50 +CM1 C22 C23 H233 109.452 1.50 +CM1 H231 C23 H232 109.425 1.50 +CM1 H231 C23 H233 109.425 1.50 +CM1 H232 C23 H233 109.425 1.50 +CM1 C22 C25 C27 114.351 3.00 +CM1 C22 C25 H251 108.489 1.50 +CM1 C22 C25 H252 108.489 1.50 +CM1 C27 C25 H251 108.552 1.50 +CM1 C27 C25 H252 108.552 1.50 +CM1 H251 C25 H252 107.693 2.03 +CM1 C25 C27 O28 108.842 3.00 +CM1 C25 C27 N29 111.845 3.00 +CM1 C25 C27 H27 108.681 1.50 +CM1 O28 C27 N29 113.416 2.65 +CM1 O28 C27 H27 109.229 3.00 +CM1 N29 C27 H27 106.941 1.50 +CM1 C27 O28 H28 110.661 1.50 +CM1 C27 N29 C30 112.451 3.00 +CM1 C27 N29 H29 120.602 1.50 +CM1 C30 N29 H29 107.482 3.00 +CM1 N29 C30 C31 110.767 3.00 +CM1 N29 C30 C37 112.174 2.34 +CM1 N29 C30 H30 108.850 1.50 +CM1 C31 C30 C37 110.355 2.79 +CM1 C31 C30 H30 108.286 1.50 +CM1 C37 C30 H30 108.054 1.98 +CM1 C30 C31 C32 114.171 2.05 +CM1 C30 C31 H311 108.732 1.50 +CM1 C30 C31 H312 108.732 1.50 +CM1 C32 C31 H311 108.413 1.50 +CM1 C32 C31 H312 108.413 1.50 +CM1 H311 C31 H312 107.655 1.50 +CM1 C31 C32 C33 113.403 3.00 +CM1 C31 C32 H321 108.381 1.50 +CM1 C31 C32 H322 108.381 1.50 +CM1 C33 C32 H321 108.819 1.50 +CM1 C33 C32 H322 108.819 1.50 +CM1 H321 C32 H322 107.566 1.82 +CM1 C32 C33 C34 113.694 1.50 +CM1 C32 C33 H331 108.993 1.92 +CM1 C32 C33 H332 108.993 1.92 +CM1 C34 C33 H331 108.518 1.50 +CM1 C34 C33 H332 108.518 1.50 +CM1 H331 C33 H332 107.958 2.23 +CM1 C33 C34 N35 112.266 2.83 +CM1 C33 C34 H341 109.148 1.50 +CM1 C33 C34 H342 109.148 1.50 +CM1 N35 C34 H341 109.678 1.50 +CM1 N35 C34 H342 109.678 1.50 +CM1 H341 C34 H342 108.421 1.50 +CM1 C34 N35 O36 114.858 2.93 +CM1 C34 N35 C37 122.479 3.00 +CM1 O36 N35 C37 122.663 1.50 +CM1 C30 C37 N35 116.416 2.26 +CM1 C30 C37 O38 120.599 1.91 +CM1 N35 C37 O38 122.984 1.73 +CM1 C18 C39 C40 113.626 1.50 +CM1 C18 C39 H391 108.657 1.50 +CM1 C18 C39 H392 108.657 1.50 +CM1 C40 C39 H391 108.413 1.50 +CM1 C40 C39 H392 108.413 1.50 +CM1 H391 C39 H392 107.655 1.50 +CM1 C39 C40 C41 113.403 3.00 +CM1 C39 C40 H401 108.381 1.50 +CM1 C39 C40 H402 108.381 1.50 +CM1 C41 C40 H401 108.819 1.50 +CM1 C41 C40 H402 108.819 1.50 +CM1 H401 C40 H402 107.566 1.82 +CM1 C40 C41 C42 113.694 1.50 +CM1 C40 C41 H411 108.993 1.92 +CM1 C40 C41 H412 108.993 1.92 +CM1 C42 C41 H411 108.518 1.50 +CM1 C42 C41 H412 108.518 1.50 +CM1 H411 C41 H412 107.958 2.23 +CM1 C41 C42 N43 111.397 3.00 +CM1 C41 C42 H421 109.148 1.50 +CM1 C41 C42 H422 109.148 1.50 +CM1 N43 C42 H421 109.302 1.50 +CM1 N43 C42 H422 109.302 1.50 +CM1 H421 C42 H422 108.421 1.50 +CM1 C42 N43 O44 118.750 3.00 +CM1 C42 N43 C45 112.626 3.00 +CM1 O44 N43 C45 118.750 3.00 +CM1 N43 C45 O46 109.808 3.00 +CM1 N43 C45 C47 111.101 3.00 +CM1 N43 C45 H45 109.064 1.50 +CM1 O46 C45 C47 109.609 3.00 +CM1 O46 C45 H45 107.198 1.59 +CM1 C47 C45 H45 108.995 1.50 +CM1 C45 C47 C48 125.536 3.00 +CM1 C45 C47 H47 117.012 3.00 +CM1 C48 C47 H47 117.452 3.00 +CM1 C47 C48 C49 125.671 3.00 +CM1 C47 C48 H48 117.424 3.00 +CM1 C49 C48 H48 116.905 3.00 +CM1 C48 C49 C50 114.050 3.00 +CM1 C48 C49 H491 108.809 1.50 +CM1 C48 C49 H492 108.809 1.50 +CM1 C50 C49 H491 108.792 1.50 +CM1 C50 C49 H492 108.792 1.50 +CM1 H491 C49 H492 107.682 2.95 +CM1 C49 C50 C51 114.630 3.00 +CM1 C49 C50 H501 108.616 1.50 +CM1 C49 C50 H502 108.616 1.50 +CM1 C51 C50 H501 108.648 1.50 +CM1 C51 C50 H502 108.648 1.50 +CM1 H501 C50 H502 107.566 1.82 +CM1 C50 C51 C52 114.444 3.00 +CM1 C50 C51 H511 108.648 1.50 +CM1 C50 C51 H512 108.648 1.50 +CM1 C52 C51 H511 108.648 1.50 +CM1 C52 C51 H512 108.648 1.50 +CM1 H511 C51 H512 107.566 1.82 +CM1 C51 C52 C53 114.444 3.00 +CM1 C51 C52 H521 108.648 1.50 +CM1 C51 C52 H522 108.648 1.50 +CM1 C53 C52 H521 108.648 1.50 +CM1 C53 C52 H522 108.648 1.50 +CM1 H521 C52 H522 107.566 1.82 +CM1 C52 C53 C54 112.409 2.83 +CM1 C52 C53 H531 108.648 1.50 +CM1 C52 C53 H532 108.648 1.50 +CM1 C54 C53 H531 109.158 1.50 +CM1 C54 C53 H532 109.158 1.50 +CM1 H531 C53 H532 107.566 1.82 +CM1 C53 C54 C55 114.806 3.00 +CM1 C53 C54 H541 108.817 1.50 +CM1 C53 C54 H542 108.817 1.50 +CM1 C55 C54 H541 108.472 1.50 +CM1 C55 C54 H542 108.472 1.50 +CM1 H541 C54 H542 107.541 1.92 +CM1 C54 C55 O56 118.251 3.00 +CM1 C54 C55 O57 118.251 3.00 +CM1 O56 C55 O57 123.498 1.82 +CM1 O2 FE O36 77.75 5.0 +CM1 O2 FE O44 77.76 5.0 +CM1 O2 FE O46 124.25 5.0 +CM1 O36 FE O44 124.87 5.0 +CM1 O36 FE O46 77.59 5.0 +CM1 O44 FE O46 76.92 5.0 loop_ _chem_comp_tor.comp_id @@ -581,60 +691,52 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CM1 var_1 O57 C55 C54 C53 -0.044 20.000 3 -CM1 var_2 C55 C54 C53 C52 -179.987 20.000 3 -CM1 var_3 C54 C53 C52 C51 179.962 20.000 3 -CM1 var_4 C53 C52 C51 C50 -179.992 20.000 3 -CM1 var_5 C52 C51 C50 C49 -179.961 20.000 3 -CM1 var_6 C51 C50 C49 C48 -179.977 20.000 3 -CM1 var_7 C50 C49 C48 C47 126.841 20.000 1 -CM1 CONST_1 C49 C48 C47 C45 6.460 0.000 0 -CM1 var_8 C48 C47 C45 N43 134.861 20.000 1 -CM1 var_9 C47 C45 O46 FE -75.801 20.000 1 -CM1 var_10 C45 O46 FE O36 91.273 20.000 1 -CM1 var_11 O46 FE O2 C3 -26.962 20.000 1 -CM1 var_12 O46 FE O44 N43 -24.249 20.000 1 -CM1 var_13 O46 FE O36 N35 -130.858 20.000 1 -CM1 var_14 FE O36 N35 C37 -89.399 20.000 1 -CM1 var_15 O36 N35 C34 C33 107.985 20.000 1 -CM1 var_16 N35 C34 C33 C32 82.255 20.000 3 -CM1 var_17 C34 C33 C32 C31 -62.717 20.000 3 -CM1 var_18 C33 C32 C31 C30 62.488 20.000 3 -CM1 CONST_2 O36 N35 C37 C30 180.000 0.000 0 -CM1 var_19 N35 C37 C30 N29 -48.861 20.000 3 -CM1 var_20 C37 C30 C31 C32 -81.086 20.000 3 -CM1 var_21 C37 C30 N29 C27 -74.640 20.000 3 -CM1 var_22 C30 N29 C27 C25 -74.698 20.000 3 -CM1 var_23 N29 C27 O28 H28 53.699 20.000 1 -CM1 var_24 N29 C27 C25 C22 -159.492 20.000 3 -CM1 var_25 C27 C25 C22 O21 -31.941 20.000 3 -CM1 var_26 C25 C22 C23 H231 58.685 20.000 3 -CM1 var_27 C25 C22 O21 C19 -163.362 20.000 1 -CM1 var_28 C22 O21 C19 O20 -6.354 20.000 1 -CM1 var_29 C47 C45 N43 C42 -61.589 20.000 1 -CM1 var_30 C45 N43 O44 FE 51.192 20.000 1 -CM1 var_31 C45 N43 C42 C41 -91.169 20.000 1 -CM1 var_32 N43 C42 C41 C40 -74.578 20.000 3 -CM1 var_33 C42 C41 C40 C39 140.032 20.000 3 -CM1 var_34 C41 C40 C39 C18 -157.368 20.000 3 -CM1 var_35 C40 C39 C18 N17 99.417 20.000 3 -CM1 var_36 C39 C18 C19 O21 60.921 20.000 3 -CM1 var_37 C39 C18 N17 C15 -55.687 20.000 3 -CM1 CONST_3 C18 N17 C15 C12 180.000 0.000 0 -CM1 var_38 N17 C15 C12 C13 -52.228 20.000 3 -CM1 var_39 C15 C12 N11 C10 132.113 20.000 3 -CM1 var_40 C15 C12 C13 O14 -142.789 20.000 3 -CM1 var_41 C12 C13 O14 C10 29.881 20.000 1 -CM1 var_42 C13 O14 C10 C8 155.923 20.000 1 -CM1 CONST_4 O14 C10 N11 C12 0.000 0.000 0 -CM1 var_43 O14 C10 C8 C7 -8.383 20.000 1 -CM1 CONST_5 C10 C8 C3 O2 0.000 0.000 0 -CM1 CONST_6 C8 C3 C4 C5 0.000 0.000 0 -CM1 var_44 C8 C3 O2 FE 97.681 20.000 1 -CM1 CONST_7 C10 C8 C7 C6 180.000 0.000 0 -CM1 CONST_8 C8 C7 C6 C5 0.000 0.000 0 -CM1 CONST_9 C7 C6 C5 C4 0.000 0.000 0 -CM1 CONST_10 C6 C5 C4 C3 0.000 0.000 0 +CM1 sp2_sp3_1 C12 C13 O14 C10 -60.000 20.0 3 +CM1 sp2_sp2_1 O16 C15 N17 C18 0.000 5.0 2 +CM1 sp2_sp3_2 C15 N17 C18 C19 0.000 20.0 6 +CM1 sp2_sp3_3 O20 C19 C18 N17 0.000 20.0 6 +CM1 sp3_sp3_1 N17 C18 C39 C40 180.000 10.0 3 +CM1 sp2_sp2_2 C18 C19 O21 C22 180.000 5.0 2 +CM1 sp2_sp3_4 C23 C22 O21 C19 180.000 20.0 3 +CM1 sp3_sp3_2 O21 C22 C23 H231 180.000 10.0 3 +CM1 sp3_sp3_3 O21 C22 C25 C27 180.000 10.0 3 +CM1 const_0 O2 C3 C4 C5 180.000 0.0 1 +CM1 const_1 O2 C3 C8 C7 180.000 0.0 1 +CM1 sp3_sp3_4 C22 C25 C27 O28 180.000 10.0 3 +CM1 sp3_sp3_5 C25 C27 O28 H28 180.000 10.0 3 +CM1 sp3_sp3_6 C25 C27 N29 C30 -60.000 10.0 3 +CM1 sp3_sp3_7 C31 C30 N29 C27 180.000 10.0 3 +CM1 sp3_sp3_8 N29 C30 C31 C32 180.000 10.0 3 +CM1 sp2_sp3_5 N35 C37 C30 N29 0.000 20.0 6 +CM1 sp3_sp3_9 C30 C31 C32 C33 180.000 10.0 3 +CM1 sp3_sp3_10 C31 C32 C33 C34 180.000 10.0 3 +CM1 sp3_sp3_11 C32 C33 C34 N35 180.000 10.0 3 +CM1 sp2_sp3_6 O36 N35 C34 C33 120.000 20.0 6 +CM1 const_2 C3 C4 C5 C6 0.000 0.0 1 +CM1 sp2_sp2_3 C30 C37 N35 C34 180.000 5.0 2 +CM1 sp3_sp3_12 C18 C39 C40 C41 180.000 10.0 3 +CM1 sp3_sp3_13 C39 C40 C41 C42 180.000 10.0 3 +CM1 sp3_sp3_14 C40 C41 C42 N43 180.000 10.0 3 +CM1 sp3_sp3_15 C41 C42 N43 O44 -60.000 10.0 3 +CM1 sp3_sp3_16 O46 C45 N43 C42 -60.000 10.0 3 +CM1 const_3 C4 C5 C6 C7 0.000 0.0 1 +CM1 sp2_sp3_7 C48 C47 C45 N43 0.000 20.0 6 +CM1 sp2_sp2_4 C45 C47 C48 C49 180.000 5.0 2 +CM1 sp2_sp3_8 C47 C48 C49 C50 120.000 20.0 6 +CM1 sp3_sp3_17 C48 C49 C50 C51 180.000 10.0 3 +CM1 sp3_sp3_18 C49 C50 C51 C52 180.000 10.0 3 +CM1 sp3_sp3_19 C50 C51 C52 C53 180.000 10.0 3 +CM1 sp3_sp3_20 C51 C52 C53 C54 180.000 10.0 3 +CM1 sp3_sp3_21 C52 C53 C54 C55 180.000 10.0 3 +CM1 sp2_sp3_9 O56 C55 C54 C53 120.000 20.0 6 +CM1 const_4 C5 C6 C7 C8 0.000 0.0 1 +CM1 const_5 C6 C7 C8 C3 0.000 0.0 1 +CM1 sp2_sp2_5 N11 C10 C8 C3 180.000 5.0 2 +CM1 sp2_sp2_6 C8 C10 O14 C13 180.000 5.0 1 +CM1 sp2_sp2_7 C8 C10 N11 C12 180.000 5.0 1 +CM1 sp2_sp3_10 C10 N11 C12 C15 120.000 20.0 6 +CM1 sp3_sp3_22 C15 C12 C13 O14 -60.000 10.0 3 +CM1 sp2_sp3_11 O16 C15 C12 N11 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -644,70 +746,93 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -CM1 chir_01 C12 N11 C13 C15 negativ -CM1 chir_02 C18 N17 C19 C39 positiv -CM1 chir_03 C22 O21 C23 C25 negativ -CM1 chir_04 C27 C25 O28 N29 positiv -CM1 chir_05 C30 N29 C31 C37 negativ -CM1 chir_06 N43 C42 O44 C45 negativ -CM1 chir_07 C45 N43 O46 C47 negativ +CM1 chir_1 C12 N11 C15 C13 positive +CM1 chir_2 C18 N17 C19 C39 positive +CM1 chir_3 C22 O21 C25 C23 positive +CM1 chir_4 C27 O28 N29 C25 positive +CM1 chir_5 N29 C27 C30 H29 both +CM1 chir_6 C30 N29 C37 C31 positive +CM1 chir_7 N43 O44 C45 C42 both +CM1 chir_8 C45 O46 N43 C47 positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -CM1 plan-1 C3 0.020 -CM1 plan-1 O2 0.020 -CM1 plan-1 C4 0.020 -CM1 plan-1 C8 0.020 -CM1 plan-1 C5 0.020 -CM1 plan-1 C6 0.020 -CM1 plan-1 C7 0.020 -CM1 plan-1 H4 0.020 -CM1 plan-1 H5 0.020 -CM1 plan-1 H6 0.020 -CM1 plan-1 H7 0.020 -CM1 plan-1 C10 0.020 -CM1 plan-2 C10 0.020 -CM1 plan-2 C8 0.020 -CM1 plan-2 N11 0.020 -CM1 plan-2 O14 0.020 -CM1 plan-3 N11 0.020 -CM1 plan-3 C10 0.020 -CM1 plan-3 C12 0.020 -CM1 plan-4 C15 0.020 -CM1 plan-4 C12 0.020 -CM1 plan-4 O16 0.020 -CM1 plan-4 N17 0.020 -CM1 plan-4 H17 0.020 -CM1 plan-5 N17 0.020 -CM1 plan-5 C15 0.020 -CM1 plan-5 C18 0.020 -CM1 plan-5 H17 0.020 -CM1 plan-6 C19 0.020 -CM1 plan-6 C18 0.020 -CM1 plan-6 O20 0.020 -CM1 plan-6 O21 0.020 -CM1 plan-7 N29 0.020 -CM1 plan-7 C27 0.020 -CM1 plan-7 C30 0.020 -CM1 plan-7 H29 0.020 -CM1 plan-8 N35 0.020 -CM1 plan-8 C34 0.020 -CM1 plan-8 O36 0.020 -CM1 plan-8 C37 0.020 -CM1 plan-9 C37 0.020 -CM1 plan-9 C30 0.020 -CM1 plan-9 N35 0.020 -CM1 plan-9 O38 0.020 -CM1 plan-10 C47 0.020 -CM1 plan-10 C45 0.020 -CM1 plan-10 C48 0.020 -CM1 plan-10 H47 0.020 -CM1 plan-10 C49 0.020 -CM1 plan-10 H48 0.020 -CM1 plan-11 C55 0.020 -CM1 plan-11 C54 0.020 -CM1 plan-11 O56 0.020 -CM1 plan-11 O57 0.020 +CM1 plan-1 C10 0.020 +CM1 plan-1 C3 0.020 +CM1 plan-1 C4 0.020 +CM1 plan-1 C5 0.020 +CM1 plan-1 C6 0.020 +CM1 plan-1 C7 0.020 +CM1 plan-1 C8 0.020 +CM1 plan-1 H4 0.020 +CM1 plan-1 H5 0.020 +CM1 plan-1 H6 0.020 +CM1 plan-1 H7 0.020 +CM1 plan-1 O2 0.020 +CM1 plan-2 C10 0.020 +CM1 plan-2 C8 0.020 +CM1 plan-2 N11 0.020 +CM1 plan-2 O14 0.020 +CM1 plan-3 C12 0.020 +CM1 plan-3 C15 0.020 +CM1 plan-3 N17 0.020 +CM1 plan-3 O16 0.020 +CM1 plan-4 C15 0.020 +CM1 plan-4 C18 0.020 +CM1 plan-4 H17 0.020 +CM1 plan-4 N17 0.020 +CM1 plan-5 C18 0.020 +CM1 plan-5 C19 0.020 +CM1 plan-5 O20 0.020 +CM1 plan-5 O21 0.020 +CM1 plan-6 C34 0.020 +CM1 plan-6 C37 0.020 +CM1 plan-6 N35 0.020 +CM1 plan-6 O36 0.020 +CM1 plan-7 C30 0.020 +CM1 plan-7 C37 0.020 +CM1 plan-7 N35 0.020 +CM1 plan-7 O38 0.020 +CM1 plan-8 C45 0.020 +CM1 plan-8 C47 0.020 +CM1 plan-8 C48 0.020 +CM1 plan-8 H47 0.020 +CM1 plan-9 C47 0.020 +CM1 plan-9 C48 0.020 +CM1 plan-9 C49 0.020 +CM1 plan-9 H48 0.020 +CM1 plan-10 C54 0.020 +CM1 plan-10 C55 0.020 +CM1 plan-10 O56 0.020 +CM1 plan-10 O57 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CM1 ring-1 C10 NO +CM1 ring-1 N11 NO +CM1 ring-1 C12 NO +CM1 ring-1 C13 NO +CM1 ring-1 O14 NO +CM1 ring-2 C3 YES +CM1 ring-2 C4 YES +CM1 ring-2 C5 YES +CM1 ring-2 C6 YES +CM1 ring-2 C7 YES +CM1 ring-2 C8 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CM1 acedrg 311 'dictionary generator' +CM1 'acedrg_database' 12 'data source' +CM1 rdkit 2019.09.1 'Chemoinformatics tool' +CM1 servalcat 0.4.93 'optimization tool' +CM1 metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CM2.cif b/c/CM2.cif index e4393729b..0fb2a6d7e 100644 --- a/c/CM2.cif +++ b/c/CM2.cif @@ -7,119 +7,120 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CM2 CM2 'CARBOXYMYCOBACTIN T ' NON-POLYMER 101 53 . +CM2 CM2 "CARBOXYMYCOBACTIN T" NON-POLYMER 100 52 . data_comp_CM2 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CM2 O57 O OC -0.500 0.000 0.000 0.000 -CM2 C55 C C 0.000 -1.210 0.308 -0.083 -CM2 O56 O OC -0.500 -1.623 1.363 0.447 -CM2 C54 C CH2 0.000 -2.168 -0.592 -0.820 -CM2 H541 H H 0.000 -2.177 -1.577 -0.348 -CM2 H542 H H 0.000 -1.848 -0.690 -1.859 -CM2 C53 C CH2 0.000 -3.573 0.012 -0.772 -CM2 H531 H H 0.000 -3.561 0.997 -1.243 -CM2 H532 H H 0.000 -3.890 0.111 0.268 -CM2 C52 C CH2 0.000 -4.546 -0.902 -1.519 -CM2 H521 H H 0.000 -4.555 -1.886 -1.048 -CM2 H522 H H 0.000 -4.226 -1.000 -2.559 -CM2 C51 C CH2 0.000 -5.951 -0.299 -1.472 -CM2 H511 H H 0.000 -5.940 0.686 -1.943 -CM2 H512 H H 0.000 -6.269 -0.200 -0.431 -CM2 C50 C CH2 0.000 -6.925 -1.212 -2.219 -CM2 H501 H H 0.000 -6.934 -2.197 -1.748 -CM2 H502 H H 0.000 -6.605 -1.311 -3.259 -CM2 C49 C CH2 0.000 -8.330 -0.609 -2.171 -CM2 H491 H H 0.000 -8.318 0.377 -2.642 -CM2 H492 H H 0.000 -8.648 -0.510 -1.132 -CM2 C48 C C1 0.000 -9.288 -1.509 -2.909 -CM2 H48 H H 0.000 -9.066 -1.823 -3.915 -CM2 C47 C C1 0.000 -10.391 -1.908 -2.326 -CM2 H47 H H 0.000 -11.003 -2.662 -2.792 -CM2 C45 C CH1 0.000 -10.802 -1.315 -1.006 -CM2 H45 H H 0.000 -10.092 -0.513 -0.758 -CM2 O46 O O2 0.000 -10.685 -2.340 -0.002 -CM2 FE FE FE 0.000 -12.062 -1.883 1.093 -CM2 O36 O O2 0.000 -12.870 -3.441 0.737 -CM2 N35 N N 0.000 -14.168 -3.122 0.250 -CM2 C34 C CH2 0.000 -14.441 -3.315 -1.191 -CM2 H341 H H 0.000 -13.509 -3.501 -1.729 -CM2 H342 H H 0.000 -14.929 -2.431 -1.605 -CM2 C33 C CH2 0.000 -15.366 -4.527 -1.336 -CM2 H331 H H 0.000 -15.050 -5.285 -0.617 -CM2 H332 H H 0.000 -15.257 -4.920 -2.349 -CM2 C32 C CH2 0.000 -16.809 -4.165 -1.088 -CM2 H321 H H 0.000 -17.368 -5.076 -1.313 -CM2 H322 H H 0.000 -17.039 -3.403 -1.835 -CM2 C31 C CH2 0.000 -17.197 -3.661 0.283 -CM2 H312 H H 0.000 -16.912 -4.416 1.019 -CM2 H311 H H 0.000 -18.280 -3.524 0.304 -CM2 C37 C C 0.000 -15.088 -2.660 1.083 -CM2 O38 O O 0.000 -14.803 -2.489 2.256 -CM2 C30 C CH1 0.000 -16.502 -2.329 0.617 -CM2 H30 H H 0.000 -17.041 -1.855 1.449 -CM2 N29 N NH1 0.000 -16.522 -1.423 -0.518 -CM2 H29 H H 0.000 -16.427 -1.791 -1.454 -CM2 C27 C C 0.000 -16.667 -0.090 -0.334 -CM2 O28 O O 0.000 -16.699 0.361 0.788 -CM2 C25 C CH2 0.000 -16.787 0.818 -1.529 -CM2 H251 H H 0.000 -17.665 0.526 -2.108 -CM2 H252 H H 0.000 -15.893 0.711 -2.146 -CM2 C22 C CH2 0.000 -16.929 2.273 -1.082 -CM2 H221 H H 0.000 -17.087 2.289 -0.001 -CM2 H222 H H 0.000 -17.799 2.705 -1.582 -CM2 O21 O O2 -0.500 -15.706 3.074 -1.422 -CM2 C19 C C 0.000 -15.133 3.848 -0.623 -CM2 O20 O O -0.500 -15.591 4.018 0.528 -CM2 N43 N NT 0.000 -12.121 -0.710 -1.194 -CM2 O44 O O2 0.000 -13.128 -1.113 -0.167 -CM2 C42 C CH2 0.000 -11.934 0.738 -0.947 -CM2 H421 H H 0.000 -10.905 1.016 -1.187 -CM2 H422 H H 0.000 -12.131 0.954 0.105 -CM2 C41 C CH2 0.000 -12.899 1.541 -1.824 -CM2 H411 H H 0.000 -13.854 1.663 -1.308 -CM2 H412 H H 0.000 -13.061 1.019 -2.769 -CM2 C40 C CH2 0.000 -12.285 2.916 -2.097 -CM2 H401 H H 0.000 -11.632 2.840 -2.970 -CM2 H402 H H 0.000 -11.695 3.214 -1.228 -CM2 C39 C CH2 0.000 -13.366 3.955 -2.360 -CM2 H391 H H 0.000 -14.184 3.464 -2.890 -CM2 H392 H H 0.000 -12.938 4.734 -2.995 -CM2 C18 C CH1 0.000 -13.893 4.579 -1.073 -CM2 H18 H H 0.000 -14.177 5.618 -1.295 -CM2 N17 N NH1 0.000 -12.876 4.607 -0.024 -CM2 H17 H H 0.000 -12.288 5.423 0.070 -CM2 C15 C C 0.000 -12.703 3.575 0.816 -CM2 O16 O O 0.000 -13.438 2.611 0.743 -CM2 C12 C CH1 0.000 -11.625 3.560 1.863 -CM2 H12 H H 0.000 -11.976 4.047 2.784 -CM2 N11 N NH1 0.000 -11.253 2.126 2.134 -CM2 H11 H H 0.000 -11.706 1.447 2.729 -CM2 C13 C CH2 0.000 -10.315 4.209 1.377 -CM2 H131 H H 0.000 -10.063 5.088 1.974 -CM2 H132 H H 0.000 -10.379 4.491 0.324 -CM2 O14 O O2 0.000 -9.287 3.194 1.548 -CM2 C10 C CH1 0.000 -10.018 1.978 1.273 -CM2 H10 H H 0.000 -10.298 1.935 0.211 -CM2 C8 C CR6 0.000 -9.291 0.728 1.668 -CM2 C3 C CR6 0.000 -10.060 -0.425 1.854 -CM2 O2 O O2 0.000 -11.385 -0.323 1.603 -CM2 C7 C CR16 0.000 -7.929 0.687 1.838 -CM2 H7 H H 0.000 -7.335 1.576 1.666 -CM2 C6 C CR16 0.000 -7.316 -0.491 2.230 -CM2 H6 H H 0.000 -6.242 -0.525 2.363 -CM2 C5 C CR16 0.000 -8.078 -1.624 2.450 -CM2 H5 H H 0.000 -7.599 -2.541 2.771 -CM2 C4 C CR16 0.000 -9.449 -1.593 2.263 -CM2 H4 H H 0.000 -10.040 -2.483 2.438 +CM2 FE FE FE FE 4.00 54.781 105.572 35.960 +CM2 O2 O2 O OC -1 54.226 103.826 36.987 +CM2 C3 C3 C CR6 0 55.087 103.496 37.837 +CM2 C4 C4 C CR16 0 56.153 102.632 37.430 +CM2 C5 C5 C CR16 0 57.114 102.252 38.341 +CM2 C6 C6 C CR16 0 57.048 102.704 39.637 +CM2 C7 C7 C CR16 0 56.016 103.543 40.040 +CM2 C8 C8 C CR6 0 55.025 103.954 39.151 +CM2 C10 C10 C CH1 0 53.945 104.869 39.691 +CM2 N11 N11 N N31 0 53.228 105.689 38.721 +CM2 C12 C12 C CH1 0 51.947 106.081 39.305 +CM2 C13 C13 C CH2 0 51.732 104.978 40.360 +CM2 O14 O14 O O2 0 52.872 104.117 40.259 +CM2 C15 C15 C C 0 51.971 107.518 39.819 +CM2 O16 O16 O O 0 51.269 107.852 40.780 +CM2 N17 N17 N NH1 0 52.797 108.377 39.178 +CM2 C18 C18 C CH1 0 53.112 109.733 39.623 +CM2 C19 C19 C C 0 51.962 110.686 39.291 +CM2 O20 O20 O O 0 51.509 111.450 40.098 +CM2 O21 O21 O O 0 51.547 110.556 38.026 +CM2 C22 C22 C CH2 0 50.438 111.349 37.509 +CM2 C25 C25 C CH2 0 49.307 110.370 37.280 +CM2 C27 C27 C C 0 49.422 109.419 36.101 +CM2 O28 O28 O O 0 48.443 109.303 35.345 +CM2 N29 N29 N NH1 0 50.577 108.735 35.913 +CM2 C30 C30 C CH1 0 50.721 107.630 34.973 +CM2 C31 C31 C CH2 0 50.882 108.090 33.512 +CM2 C32 C32 C CH2 0 50.518 107.037 32.441 +CM2 C33 C33 C CH2 0 51.376 105.772 32.380 +CM2 C34 C34 C CH2 0 51.360 104.905 33.657 +CM2 N35 N35 N NH0 0 52.083 105.511 34.780 +CM2 O36 O36 O OC -1 52.985 104.675 35.227 +CM2 C37 C37 C C 0 51.905 106.723 35.362 +CM2 O38 O38 O O 0 52.711 107.146 36.192 +CM2 C39 C39 C CH2 0 54.496 110.242 39.152 +CM2 C40 C40 C CH2 0 54.707 110.394 37.617 +CM2 C41 C41 C CH2 0 56.143 110.435 37.084 +CM2 C42 C42 C CH2 0 56.901 109.100 37.089 +CM2 N43 N43 N N30 0 56.248 108.033 36.292 +CM2 O44 O44 O OC -1 55.595 107.197 36.938 +CM2 C45 C45 C CH1 0 56.860 107.561 35.034 +CM2 O46 O46 O OC -1 56.438 106.214 34.831 +CM2 C47 C47 C C1 0 56.534 108.493 33.870 +CM2 C48 C48 C C1 0 55.877 108.349 32.710 +CM2 C49 C49 C CH2 0 55.165 107.174 32.079 +CM2 C50 C50 C CH2 0 56.073 106.128 31.404 +CM2 C51 C51 C CH2 0 55.470 105.299 30.251 +CM2 C52 C52 C CH2 0 54.521 104.153 30.612 +CM2 C53 C53 C CH2 0 55.142 102.816 31.027 +CM2 C54 C54 C CH2 0 54.321 101.979 32.010 +CM2 C55 C55 C C 0 53.057 101.352 31.446 +CM2 O56 O56 O O 0 51.977 101.960 31.597 +CM2 O57 O57 O OC -1 53.154 100.255 30.857 +CM2 H4 H4 H H 0 56.191 102.326 36.540 +CM2 H5 H5 H H 0 57.817 101.681 38.073 +CM2 H6 H6 H H 0 57.707 102.443 40.260 +CM2 H7 H7 H H 0 55.990 103.842 40.933 +CM2 H10 H10 H H 0 54.335 105.469 40.375 +CM2 H11 H11 H H 0 53.132 105.311 37.947 +CM2 H12 H12 H H 0 51.255 106.009 38.614 +CM2 H131 H131 H H 0 50.906 104.471 40.170 +CM2 H132 H132 H H 0 51.674 105.358 41.269 +CM2 H17 H17 H H 0 53.150 108.095 38.438 +CM2 H18 H18 H H 0 53.192 109.720 40.614 +CM2 H221 H221 H H 0 50.684 111.761 36.654 +CM2 H222 H222 H H 0 50.143 112.047 38.129 +CM2 H251 H251 H H 0 48.477 110.879 37.181 +CM2 H252 H252 H H 0 49.195 109.834 38.091 +CM2 H29 H29 H H 0 51.279 108.961 36.380 +CM2 H30 H30 H H 0 49.891 107.082 35.039 +CM2 H311 H311 H H 0 51.813 108.365 33.369 +CM2 H312 H312 H H 0 50.318 108.878 33.370 +CM2 H321 H321 H H 0 50.558 107.477 31.564 +CM2 H322 H322 H H 0 49.582 106.771 32.581 +CM2 H331 H331 H H 0 52.305 106.030 32.195 +CM2 H332 H332 H H 0 51.068 105.219 31.629 +CM2 H341 H341 H H 0 51.752 104.048 33.445 +CM2 H342 H342 H H 0 50.442 104.749 33.917 +CM2 H391 H391 H H 0 55.177 109.628 39.500 +CM2 H392 H392 H H 0 54.657 111.115 39.566 +CM2 H401 H401 H H 0 54.261 111.225 37.342 +CM2 H402 H402 H H 0 54.231 109.664 37.165 +CM2 H411 H411 H H 0 56.657 111.081 37.615 +CM2 H412 H412 H H 0 56.121 110.770 36.161 +CM2 H421 H421 H H 0 56.985 108.794 38.018 +CM2 H422 H422 H H 0 57.807 109.258 36.746 +CM2 H45 H45 H H 0 57.834 107.530 35.143 +CM2 H47 H47 H H 0 56.873 109.368 33.996 +CM2 H48 H48 H H 0 55.852 109.136 32.179 +CM2 H491 H491 H H 0 54.529 107.520 31.414 +CM2 H492 H492 H H 0 54.632 106.725 32.769 +CM2 H501 H501 H H 0 56.388 105.507 32.098 +CM2 H502 H502 H H 0 56.869 106.589 31.058 +CM2 H511 H511 H H 0 56.213 104.928 29.726 +CM2 H512 H512 H H 0 54.988 105.913 29.655 +CM2 H521 H521 H H 0 53.944 103.986 29.835 +CM2 H522 H522 H H 0 53.932 104.461 31.335 +CM2 H531 H531 H H 0 56.023 102.989 31.426 +CM2 H532 H532 H H 0 55.295 102.285 30.216 +CM2 H541 H541 H H 0 54.070 102.542 32.774 +CM2 H542 H542 H H 0 54.890 101.260 32.357 loop_ _chem_comp_tree.comp_id @@ -127,229 +128,335 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -CM2 O57 n/a C55 START -CM2 C55 O57 C54 . -CM2 O56 C55 . . -CM2 C54 C55 C53 . -CM2 H541 C54 . . -CM2 H542 C54 . . -CM2 C53 C54 C52 . -CM2 H531 C53 . . -CM2 H532 C53 . . -CM2 C52 C53 C51 . -CM2 H521 C52 . . -CM2 H522 C52 . . -CM2 C51 C52 C50 . -CM2 H511 C51 . . -CM2 H512 C51 . . -CM2 C50 C51 C49 . -CM2 H501 C50 . . -CM2 H502 C50 . . -CM2 C49 C50 C48 . -CM2 H491 C49 . . -CM2 H492 C49 . . -CM2 C48 C49 C47 . -CM2 H48 C48 . . -CM2 C47 C48 C45 . -CM2 H47 C47 . . -CM2 C45 C47 N43 . -CM2 H45 C45 . . -CM2 O46 C45 FE . -CM2 FE O46 O36 . -CM2 O36 FE N35 . -CM2 N35 O36 C37 . -CM2 C34 N35 C33 . -CM2 H341 C34 . . -CM2 H342 C34 . . -CM2 C33 C34 C32 . -CM2 H331 C33 . . -CM2 H332 C33 . . -CM2 C32 C33 C31 . -CM2 H321 C32 . . -CM2 H322 C32 . . -CM2 C31 C32 H311 . -CM2 H312 C31 . . -CM2 H311 C31 . . -CM2 C37 N35 C30 . -CM2 O38 C37 . . -CM2 C30 C37 N29 . -CM2 H30 C30 . . -CM2 N29 C30 C27 . -CM2 H29 N29 . . -CM2 C27 N29 C25 . -CM2 O28 C27 . . -CM2 C25 C27 C22 . -CM2 H251 C25 . . -CM2 H252 C25 . . -CM2 C22 C25 O21 . -CM2 H221 C22 . . -CM2 H222 C22 . . -CM2 O21 C22 C19 . -CM2 C19 O21 O20 . -CM2 O20 C19 . . -CM2 N43 C45 C42 . -CM2 O44 N43 . . -CM2 C42 N43 C41 . -CM2 H421 C42 . . -CM2 H422 C42 . . -CM2 C41 C42 C40 . -CM2 H411 C41 . . -CM2 H412 C41 . . -CM2 C40 C41 C39 . -CM2 H401 C40 . . -CM2 H402 C40 . . -CM2 C39 C40 C18 . -CM2 H391 C39 . . -CM2 H392 C39 . . -CM2 C18 C39 N17 . -CM2 H18 C18 . . -CM2 N17 C18 C15 . -CM2 H17 N17 . . -CM2 C15 N17 C12 . -CM2 O16 C15 . . -CM2 C12 C15 C13 . -CM2 H12 C12 . . -CM2 N11 C12 H11 . -CM2 H11 N11 . . -CM2 C13 C12 O14 . -CM2 H131 C13 . . -CM2 H132 C13 . . -CM2 O14 C13 C10 . -CM2 C10 O14 C8 . -CM2 H10 C10 . . -CM2 C8 C10 C7 . -CM2 C3 C8 O2 . -CM2 O2 C3 . . -CM2 C7 C8 C6 . -CM2 H7 C7 . . -CM2 C6 C7 C5 . -CM2 H6 C6 . . -CM2 C5 C6 C4 . -CM2 H5 C5 . . -CM2 C4 C5 H4 . -CM2 H4 C4 . END -CM2 FE O2 . ADD -CM2 FE O44 . ADD -CM2 C3 C4 . ADD -CM2 C10 N11 . ADD -CM2 C18 C19 . ADD -CM2 C30 C31 . ADD +CM2 O57 n/a C55 START +CM2 C55 O57 C54 . +CM2 O56 C55 . . +CM2 C54 C55 C53 . +CM2 H541 C54 . . +CM2 H542 C54 . . +CM2 C53 C54 C52 . +CM2 H531 C53 . . +CM2 H532 C53 . . +CM2 C52 C53 C51 . +CM2 H521 C52 . . +CM2 H522 C52 . . +CM2 C51 C52 C50 . +CM2 H511 C51 . . +CM2 H512 C51 . . +CM2 C50 C51 C49 . +CM2 H501 C50 . . +CM2 H502 C50 . . +CM2 C49 C50 C48 . +CM2 H491 C49 . . +CM2 H492 C49 . . +CM2 C48 C49 C47 . +CM2 H48 C48 . . +CM2 C47 C48 C45 . +CM2 H47 C47 . . +CM2 C45 C47 N43 . +CM2 H45 C45 . . +CM2 O46 C45 FE . +CM2 FE O46 O36 . +CM2 O36 FE N35 . +CM2 N35 O36 C37 . +CM2 C34 N35 C33 . +CM2 H341 C34 . . +CM2 H342 C34 . . +CM2 C33 C34 C32 . +CM2 H331 C33 . . +CM2 H332 C33 . . +CM2 C32 C33 C31 . +CM2 H321 C32 . . +CM2 H322 C32 . . +CM2 C31 C32 H311 . +CM2 H312 C31 . . +CM2 H311 C31 . . +CM2 C37 N35 C30 . +CM2 O38 C37 . . +CM2 C30 C37 N29 . +CM2 H30 C30 . . +CM2 N29 C30 C27 . +CM2 H29 N29 . . +CM2 C27 N29 C25 . +CM2 O28 C27 . . +CM2 C25 C27 C22 . +CM2 H251 C25 . . +CM2 H252 C25 . . +CM2 C22 C25 O21 . +CM2 H221 C22 . . +CM2 H222 C22 . . +CM2 O21 C22 C19 . +CM2 C19 O21 O20 . +CM2 O20 C19 . . +CM2 N43 C45 C42 . +CM2 O44 N43 . . +CM2 C42 N43 C41 . +CM2 H421 C42 . . +CM2 H422 C42 . . +CM2 C41 C42 C40 . +CM2 H411 C41 . . +CM2 H412 C41 . . +CM2 C40 C41 C39 . +CM2 H401 C40 . . +CM2 H402 C40 . . +CM2 C39 C40 C18 . +CM2 H391 C39 . . +CM2 H392 C39 . . +CM2 C18 C39 N17 . +CM2 H18 C18 . . +CM2 N17 C18 C15 . +CM2 H17 N17 . . +CM2 C15 N17 C12 . +CM2 O16 C15 . . +CM2 C12 C15 C13 . +CM2 H12 C12 . . +CM2 N11 C12 H11 . +CM2 H11 N11 . . +CM2 C13 C12 O14 . +CM2 H131 C13 . . +CM2 H132 C13 . . +CM2 O14 C13 C10 . +CM2 C10 O14 C8 . +CM2 H10 C10 . . +CM2 C8 C10 C7 . +CM2 C3 C8 O2 . +CM2 O2 C3 . . +CM2 C7 C8 C6 . +CM2 H7 C7 . . +CM2 C6 C7 C5 . +CM2 H6 C6 . . +CM2 C5 C6 C4 . +CM2 H5 C5 . . +CM2 C4 C5 H4 . +CM2 H4 C4 . END +CM2 FE O2 . ADD +CM2 FE O44 . ADD +CM2 C3 C4 . ADD +CM2 C10 N11 . ADD +CM2 C18 C19 . ADD +CM2 C30 C31 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CM2 O2 O(C[6a]C[6a]2) +CM2 C3 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(O){1|C<3>,1|N<3>,1|O<2>,3|H<1>} +CM2 C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +CM2 C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<1>} +CM2 C6 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +CM2 C7 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,1|N<3>,1|O<1>,1|O<2>,2|H<1>} +CM2 C8 C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<3>,2|C<4>,3|H<1>} +CM2 C10 C[5](C[6a]C[6a]2)(N[5]C[5]H)(O[5]C[5])(H){1|O<1>,3|C<3>,4|H<1>} +CM2 N11 N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(H){2|C<3>,2|H<1>} +CM2 C12 C[5](C[5]O[5]HH)(N[5]C[5]H)(CNO)(H){1|C<3>,1|H<1>} +CM2 C13 C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>,2|H<1>} +CM2 O14 O[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){2|H<1>,3|C<3>} +CM2 C15 C(C[5]C[5]N[5]H)(NCH)(O) +CM2 O16 O(CC[5]N) +CM2 N17 N(CC[5]O)(CCCH)(H) +CM2 C18 C(CCHH)(COO)(NCH)(H) +CM2 C19 C(CCHN)(OC)(O) +CM2 O20 O(CCO) +CM2 O21 O(CCHH)(CCO) +CM2 C22 C(CCHH)(OC)(H)2 +CM2 C25 C(CHHO)(CNO)(H)2 +CM2 C27 C(CCHH)(NCH)(O) +CM2 O28 O(CCN) +CM2 N29 N(CCCH)(CCO)(H) +CM2 C30 C(CCHH)(CNO)(NCH)(H) +CM2 C31 C(CCHH)(CCHN)(H)2 +CM2 C32 C(CCHH)2(H)2 +CM2 C33 C(CCHH)(CHHN)(H)2 +CM2 C34 C(CCHH)(NCO)(H)2 +CM2 N35 N(CCHH)(CCO)(O) +CM2 O36 O(NCC) +CM2 C37 C(CCHN)(NCO)(O) +CM2 O38 O(CCN) +CM2 C39 C(CCHH)(CCHN)(H)2 +CM2 C40 C(CCHH)2(H)2 +CM2 C41 C(CCHH)(CHHN)(H)2 +CM2 C42 C(CCHH)(NCO)(H)2 +CM2 N43 N(CCHH)(CCHO)(O) +CM2 O44 O(NCC) +CM2 C45 C(CCH)(NCO)(H)(O) +CM2 O46 O(CCHN) +CM2 C47 C(CHNO)(CCH)(H) +CM2 C48 C(CCHH)(CCH)(H) +CM2 C49 C(CCHH)(CCH)(H)2 +CM2 C50 C(CCHH)2(H)2 +CM2 C51 C(CCHH)2(H)2 +CM2 C52 C(CCHH)2(H)2 +CM2 C53 C(CCHH)2(H)2 +CM2 C54 C(CCHH)(COO)(H)2 +CM2 C55 C(CCHH)(O)2 +CM2 O56 O(CCO) +CM2 O57 O(CCO) +CM2 H4 H(C[6a]C[6a]2) +CM2 H5 H(C[6a]C[6a]2) +CM2 H6 H(C[6a]C[6a]2) +CM2 H7 H(C[6a]C[6a]2) +CM2 H10 H(C[5]C[6a]N[5]O[5]) +CM2 H11 H(N[5]C[5]2) +CM2 H12 H(C[5]C[5]N[5]C) +CM2 H131 H(C[5]C[5]O[5]H) +CM2 H132 H(C[5]C[5]O[5]H) +CM2 H17 H(NCC) +CM2 H18 H(CCCN) +CM2 H221 H(CCHO) +CM2 H222 H(CCHO) +CM2 H251 H(CCCH) +CM2 H252 H(CCCH) +CM2 H29 H(NCC) +CM2 H30 H(CCCN) +CM2 H311 H(CCCH) +CM2 H312 H(CCCH) +CM2 H321 H(CCCH) +CM2 H322 H(CCCH) +CM2 H331 H(CCCH) +CM2 H332 H(CCCH) +CM2 H341 H(CCHN) +CM2 H342 H(CCHN) +CM2 H391 H(CCCH) +CM2 H392 H(CCCH) +CM2 H401 H(CCCH) +CM2 H402 H(CCCH) +CM2 H411 H(CCCH) +CM2 H412 H(CCCH) +CM2 H421 H(CCHN) +CM2 H422 H(CCHN) +CM2 H45 H(CCNO) +CM2 H47 H(CCC) +CM2 H48 H(CCC) +CM2 H491 H(CCCH) +CM2 H492 H(CCCH) +CM2 H501 H(CCCH) +CM2 H502 H(CCCH) +CM2 H511 H(CCCH) +CM2 H512 H(CCCH) +CM2 H521 H(CCCH) +CM2 H522 H(CCCH) +CM2 H531 H(CCCH) +CM2 H532 H(CCCH) +CM2 H541 H(CCCH) +CM2 H542 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CM2 FE O2 single 1.870 0.020 1.870 0.020 -CM2 O36 FE single 1.870 0.020 1.870 0.020 -CM2 FE O44 single 1.870 0.020 1.870 0.020 -CM2 FE O46 single 1.870 0.020 1.870 0.020 -CM2 O2 C3 single 1.370 0.020 1.370 0.020 -CM2 C3 C4 double 1.390 0.020 1.390 0.020 -CM2 C3 C8 single 1.487 0.020 1.487 0.020 -CM2 C4 C5 single 1.390 0.020 1.390 0.020 -CM2 H4 C4 single 1.082 0.013 0.975 0.010 -CM2 C5 C6 double 1.390 0.020 1.390 0.020 -CM2 H5 C5 single 1.082 0.013 0.975 0.010 -CM2 C6 C7 single 1.390 0.020 1.390 0.020 -CM2 H6 C6 single 1.082 0.013 0.975 0.010 -CM2 C7 C8 double 1.390 0.020 1.390 0.020 -CM2 H7 C7 single 1.082 0.013 0.975 0.010 -CM2 C8 C10 single 1.480 0.020 1.480 0.020 -CM2 C10 N11 single 1.450 0.020 1.450 0.020 -CM2 C10 O14 single 1.426 0.020 1.426 0.020 -CM2 H10 C10 single 1.089 0.010 0.989 0.005 -CM2 N11 C12 single 1.450 0.020 1.450 0.020 -CM2 H11 N11 single 1.036 0.016 0.914 0.007 -CM2 C13 C12 single 1.524 0.020 1.524 0.020 -CM2 C12 C15 single 1.500 0.020 1.500 0.020 -CM2 H12 C12 single 1.089 0.010 0.989 0.005 -CM2 O14 C13 single 1.426 0.020 1.426 0.020 -CM2 H131 C13 single 1.089 0.010 0.989 0.005 -CM2 H132 C13 single 1.089 0.010 0.989 0.005 -CM2 O16 C15 double 1.220 0.020 1.220 0.020 -CM2 C15 N17 single 1.330 0.020 1.330 0.020 -CM2 N17 C18 single 1.450 0.020 1.450 0.020 -CM2 H17 N17 single 1.016 0.010 0.899 0.007 -CM2 C18 C19 single 1.500 0.020 1.500 0.020 -CM2 C18 C39 single 1.524 0.020 1.524 0.020 -CM2 H18 C18 single 1.089 0.010 0.989 0.005 -CM2 O20 C19 deloc 1.220 0.020 1.220 0.020 -CM2 C19 O21 deloc 1.454 0.020 1.454 0.020 -CM2 O21 C22 single 1.426 0.020 1.426 0.020 -CM2 C22 C25 single 1.524 0.020 1.524 0.020 -CM2 H221 C22 single 1.089 0.010 0.989 0.005 -CM2 H222 C22 single 1.089 0.010 0.989 0.005 -CM2 C25 C27 single 1.510 0.020 1.510 0.020 -CM2 H251 C25 single 1.089 0.010 0.989 0.005 -CM2 H252 C25 single 1.089 0.010 0.989 0.005 -CM2 O28 C27 double 1.220 0.020 1.220 0.020 -CM2 C27 N29 single 1.330 0.020 1.330 0.020 -CM2 N29 C30 single 1.450 0.020 1.450 0.020 -CM2 H29 N29 single 1.016 0.010 0.899 0.007 -CM2 C30 C31 single 1.524 0.020 1.524 0.020 -CM2 C30 C37 single 1.500 0.020 1.500 0.020 -CM2 H30 C30 single 1.089 0.010 0.989 0.005 -CM2 C31 C32 single 1.524 0.020 1.524 0.020 -CM2 H311 C31 single 1.089 0.010 0.989 0.005 -CM2 H312 C31 single 1.089 0.010 0.989 0.005 -CM2 C32 C33 single 1.524 0.020 1.524 0.020 -CM2 H321 C32 single 1.089 0.010 0.989 0.005 -CM2 H322 C32 single 1.089 0.010 0.989 0.005 -CM2 C33 C34 single 1.524 0.020 1.524 0.020 -CM2 H331 C33 single 1.089 0.010 0.989 0.005 -CM2 H332 C33 single 1.089 0.010 0.989 0.005 -CM2 C34 N35 single 1.455 0.020 1.455 0.020 -CM2 H341 C34 single 1.089 0.010 0.989 0.005 -CM2 H342 C34 single 1.089 0.010 0.989 0.005 -CM2 N35 O36 single 1.255 0.020 1.255 0.020 -CM2 C37 N35 single 1.330 0.020 1.330 0.020 -CM2 O38 C37 double 1.220 0.020 1.220 0.020 -CM2 C39 C40 single 1.524 0.020 1.524 0.020 -CM2 H391 C39 single 1.089 0.010 0.989 0.005 -CM2 H392 C39 single 1.089 0.010 0.989 0.005 -CM2 C40 C41 single 1.524 0.020 1.524 0.020 -CM2 H401 C40 single 1.089 0.010 0.989 0.005 -CM2 H402 C40 single 1.089 0.010 0.989 0.005 -CM2 C41 C42 single 1.524 0.020 1.524 0.020 -CM2 H411 C41 single 1.089 0.010 0.989 0.005 -CM2 H412 C41 single 1.089 0.010 0.989 0.005 -CM2 C42 N43 single 1.469 0.020 1.469 0.020 -CM2 H421 C42 single 1.089 0.010 0.989 0.005 -CM2 H422 C42 single 1.089 0.010 0.989 0.005 -CM2 O44 N43 single 1.345 0.020 1.345 0.020 -CM2 N43 C45 single 1.469 0.020 1.469 0.020 -CM2 O46 C45 single 1.426 0.020 1.426 0.020 -CM2 C45 C47 single 1.510 0.020 1.510 0.020 -CM2 H45 C45 single 1.089 0.010 0.989 0.005 -CM2 C47 C48 double 1.330 0.020 1.330 0.020 -CM2 H47 C47 single 1.082 0.013 0.975 0.010 -CM2 C48 C49 single 1.510 0.020 1.510 0.020 -CM2 H48 C48 single 1.082 0.013 0.975 0.010 -CM2 C49 C50 single 1.524 0.020 1.524 0.020 -CM2 H491 C49 single 1.089 0.010 0.989 0.005 -CM2 H492 C49 single 1.089 0.010 0.989 0.005 -CM2 C50 C51 single 1.524 0.020 1.524 0.020 -CM2 H501 C50 single 1.089 0.010 0.989 0.005 -CM2 H502 C50 single 1.089 0.010 0.989 0.005 -CM2 C51 C52 single 1.524 0.020 1.524 0.020 -CM2 H511 C51 single 1.089 0.010 0.989 0.005 -CM2 H512 C51 single 1.089 0.010 0.989 0.005 -CM2 C52 C53 single 1.524 0.020 1.524 0.020 -CM2 H521 C52 single 1.089 0.010 0.989 0.005 -CM2 H522 C52 single 1.089 0.010 0.989 0.005 -CM2 C53 C54 single 1.524 0.020 1.524 0.020 -CM2 H531 C53 single 1.089 0.010 0.989 0.005 -CM2 H532 C53 single 1.089 0.010 0.989 0.005 -CM2 C54 C55 single 1.510 0.020 1.510 0.020 -CM2 H541 C54 single 1.089 0.010 0.989 0.005 -CM2 H542 C54 single 1.089 0.010 0.989 0.005 -CM2 O56 C55 deloc 1.250 0.020 1.250 0.020 -CM2 C55 O57 deloc 1.250 0.020 1.250 0.020 +CM2 FE O2 SINGLE n 2.02 0.1 2.02 0.1 +CM2 FE O36 SINGLE n 2.02 0.1 2.02 0.1 +CM2 FE O44 SINGLE n 2.02 0.1 2.02 0.1 +CM2 FE O46 SINGLE n 2.02 0.1 2.02 0.1 +CM2 O2 C3 SINGLE n 1.249 0.0200 1.249 0.0200 +CM2 C3 C4 DOUBLE y 1.438 0.0186 1.438 0.0186 +CM2 C3 C8 SINGLE y 1.389 0.0100 1.389 0.0100 +CM2 C4 C5 SINGLE y 1.382 0.0125 1.382 0.0125 +CM2 C5 C6 DOUBLE y 1.376 0.0151 1.376 0.0151 +CM2 C6 C7 SINGLE y 1.387 0.0101 1.387 0.0101 +CM2 C7 C8 DOUBLE y 1.390 0.0100 1.390 0.0100 +CM2 C8 C10 SINGLE n 1.508 0.0100 1.508 0.0100 +CM2 C10 N11 SINGLE n 1.456 0.0100 1.456 0.0100 +CM2 C10 O14 SINGLE n 1.428 0.0100 1.428 0.0100 +CM2 N11 C12 SINGLE n 1.458 0.0100 1.458 0.0100 +CM2 C12 C13 SINGLE n 1.527 0.0165 1.527 0.0165 +CM2 C12 C15 SINGLE n 1.516 0.0100 1.516 0.0100 +CM2 C13 O14 SINGLE n 1.422 0.0180 1.422 0.0180 +CM2 C15 O16 DOUBLE n 1.233 0.0100 1.233 0.0100 +CM2 C15 N17 SINGLE n 1.340 0.0124 1.340 0.0124 +CM2 N17 C18 SINGLE n 1.451 0.0100 1.451 0.0100 +CM2 C18 C19 SINGLE n 1.519 0.0124 1.519 0.0124 +CM2 C18 C39 SINGLE n 1.537 0.0103 1.537 0.0103 +CM2 C19 O20 DOUBLE n 1.198 0.0100 1.198 0.0100 +CM2 C19 O21 SINGLE n 1.329 0.0102 1.329 0.0102 +CM2 O21 C22 SINGLE n 1.452 0.0100 1.452 0.0100 +CM2 C22 C25 SINGLE n 1.506 0.0200 1.506 0.0200 +CM2 C25 C27 SINGLE n 1.513 0.0100 1.513 0.0100 +CM2 C27 O28 DOUBLE n 1.234 0.0183 1.234 0.0183 +CM2 C27 N29 SINGLE n 1.343 0.0101 1.343 0.0101 +CM2 N29 C30 SINGLE n 1.451 0.0100 1.451 0.0100 +CM2 C30 C31 SINGLE n 1.532 0.0105 1.532 0.0105 +CM2 C30 C37 SINGLE n 1.531 0.0100 1.531 0.0100 +CM2 C31 C32 SINGLE n 1.522 0.0200 1.522 0.0200 +CM2 C32 C33 SINGLE n 1.525 0.0102 1.525 0.0102 +CM2 C33 C34 SINGLE n 1.521 0.0200 1.521 0.0200 +CM2 C34 N35 SINGLE n 1.455 0.0111 1.455 0.0111 +CM2 N35 O36 SINGLE n 1.298 0.0200 1.298 0.0200 +CM2 N35 C37 SINGLE n 1.336 0.0134 1.336 0.0134 +CM2 C37 O38 DOUBLE n 1.231 0.0116 1.231 0.0116 +CM2 C39 C40 SINGLE n 1.522 0.0200 1.522 0.0200 +CM2 C40 C41 SINGLE n 1.524 0.0122 1.524 0.0122 +CM2 C41 C42 SINGLE n 1.516 0.0194 1.516 0.0194 +CM2 C42 N43 SINGLE n 1.465 0.0150 1.465 0.0150 +CM2 N43 O44 SINGLE n 1.240 0.0200 1.240 0.0200 +CM2 N43 C45 SINGLE n 1.466 0.0148 1.466 0.0148 +CM2 C45 O46 SINGLE n 1.423 0.0194 1.423 0.0194 +CM2 C45 C47 SINGLE n 1.506 0.0200 1.506 0.0200 +CM2 C47 C48 DOUBLE n 1.324 0.0200 1.324 0.0200 +CM2 C48 C49 SINGLE n 1.501 0.0200 1.501 0.0200 +CM2 C49 C50 SINGLE n 1.532 0.0148 1.532 0.0148 +CM2 C50 C51 SINGLE n 1.521 0.0200 1.521 0.0200 +CM2 C51 C52 SINGLE n 1.523 0.0122 1.523 0.0122 +CM2 C52 C53 SINGLE n 1.525 0.0102 1.525 0.0102 +CM2 C53 C54 SINGLE n 1.517 0.0200 1.517 0.0200 +CM2 C54 C55 SINGLE n 1.518 0.0135 1.518 0.0135 +CM2 C55 O56 DOUBLE n 1.249 0.0161 1.249 0.0161 +CM2 C55 O57 SINGLE n 1.249 0.0161 1.249 0.0161 +CM2 C4 H4 SINGLE n 1.085 0.0150 0.942 0.0174 +CM2 C5 H5 SINGLE n 1.085 0.0150 0.944 0.0172 +CM2 C6 H6 SINGLE n 1.085 0.0150 0.944 0.0180 +CM2 C7 H7 SINGLE n 1.085 0.0150 0.942 0.0158 +CM2 C10 H10 SINGLE n 1.092 0.0100 0.987 0.0133 +CM2 N11 H11 SINGLE n 1.018 0.0520 0.868 0.0200 +CM2 C12 H12 SINGLE n 1.092 0.0100 0.981 0.0200 +CM2 C13 H131 SINGLE n 1.092 0.0100 0.987 0.0142 +CM2 C13 H132 SINGLE n 1.092 0.0100 0.987 0.0142 +CM2 N17 H17 SINGLE n 1.013 0.0120 0.865 0.0200 +CM2 C18 H18 SINGLE n 1.092 0.0100 0.995 0.0153 +CM2 C22 H221 SINGLE n 1.092 0.0100 0.980 0.0149 +CM2 C22 H222 SINGLE n 1.092 0.0100 0.980 0.0149 +CM2 C25 H251 SINGLE n 1.092 0.0100 0.978 0.0151 +CM2 C25 H252 SINGLE n 1.092 0.0100 0.978 0.0151 +CM2 N29 H29 SINGLE n 1.013 0.0120 0.872 0.0200 +CM2 C30 H30 SINGLE n 1.092 0.0100 0.995 0.0153 +CM2 C31 H311 SINGLE n 1.092 0.0100 0.980 0.0200 +CM2 C31 H312 SINGLE n 1.092 0.0100 0.980 0.0200 +CM2 C32 H321 SINGLE n 1.092 0.0100 0.982 0.0163 +CM2 C32 H322 SINGLE n 1.092 0.0100 0.982 0.0163 +CM2 C33 H331 SINGLE n 1.092 0.0100 0.982 0.0161 +CM2 C33 H332 SINGLE n 1.092 0.0100 0.982 0.0161 +CM2 C34 H341 SINGLE n 1.092 0.0100 0.965 0.0200 +CM2 C34 H342 SINGLE n 1.092 0.0100 0.965 0.0200 +CM2 C39 H391 SINGLE n 1.092 0.0100 0.980 0.0200 +CM2 C39 H392 SINGLE n 1.092 0.0100 0.980 0.0200 +CM2 C40 H401 SINGLE n 1.092 0.0100 0.982 0.0163 +CM2 C40 H402 SINGLE n 1.092 0.0100 0.982 0.0163 +CM2 C41 H411 SINGLE n 1.092 0.0100 0.982 0.0163 +CM2 C41 H412 SINGLE n 1.092 0.0100 0.982 0.0163 +CM2 C42 H421 SINGLE n 1.092 0.0100 0.981 0.0171 +CM2 C42 H422 SINGLE n 1.092 0.0100 0.981 0.0171 +CM2 C45 H45 SINGLE n 1.092 0.0100 0.980 0.0161 +CM2 C47 H47 SINGLE n 1.085 0.0150 0.946 0.0190 +CM2 C48 H48 SINGLE n 1.085 0.0150 0.950 0.0200 +CM2 C49 H491 SINGLE n 1.092 0.0100 0.981 0.0200 +CM2 C49 H492 SINGLE n 1.092 0.0100 0.981 0.0200 +CM2 C50 H501 SINGLE n 1.092 0.0100 0.982 0.0161 +CM2 C50 H502 SINGLE n 1.092 0.0100 0.982 0.0161 +CM2 C51 H511 SINGLE n 1.092 0.0100 0.982 0.0163 +CM2 C51 H512 SINGLE n 1.092 0.0100 0.982 0.0163 +CM2 C52 H521 SINGLE n 1.092 0.0100 0.982 0.0163 +CM2 C52 H522 SINGLE n 1.092 0.0100 0.982 0.0163 +CM2 C53 H531 SINGLE n 1.092 0.0100 0.982 0.0161 +CM2 C53 H532 SINGLE n 1.092 0.0100 0.982 0.0161 +CM2 C54 H541 SINGLE n 1.092 0.0100 0.981 0.0172 +CM2 C54 H542 SINGLE n 1.092 0.0100 0.981 0.0172 loop_ _chem_comp_angle.comp_id @@ -358,204 +465,204 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CM2 O57 C55 O56 123.000 3.000 -CM2 O57 C55 C54 118.500 3.000 -CM2 O56 C55 C54 118.500 3.000 -CM2 C55 C54 H541 109.470 3.000 -CM2 C55 C54 H542 109.470 3.000 -CM2 C55 C54 C53 109.470 3.000 -CM2 H541 C54 H542 107.900 3.000 -CM2 H541 C54 C53 109.470 3.000 -CM2 H542 C54 C53 109.470 3.000 -CM2 C54 C53 H531 109.470 3.000 -CM2 C54 C53 H532 109.470 3.000 -CM2 C54 C53 C52 111.000 3.000 -CM2 H531 C53 H532 107.900 3.000 -CM2 H531 C53 C52 109.470 3.000 -CM2 H532 C53 C52 109.470 3.000 -CM2 C53 C52 H521 109.470 3.000 -CM2 C53 C52 H522 109.470 3.000 -CM2 C53 C52 C51 111.000 3.000 -CM2 H521 C52 H522 107.900 3.000 -CM2 H521 C52 C51 109.470 3.000 -CM2 H522 C52 C51 109.470 3.000 -CM2 C52 C51 H511 109.470 3.000 -CM2 C52 C51 H512 109.470 3.000 -CM2 C52 C51 C50 111.000 3.000 -CM2 H511 C51 H512 107.900 3.000 -CM2 H511 C51 C50 109.470 3.000 -CM2 H512 C51 C50 109.470 3.000 -CM2 C51 C50 H501 109.470 3.000 -CM2 C51 C50 H502 109.470 3.000 -CM2 C51 C50 C49 111.000 3.000 -CM2 H501 C50 H502 107.900 3.000 -CM2 H501 C50 C49 109.470 3.000 -CM2 H502 C50 C49 109.470 3.000 -CM2 C50 C49 H491 109.470 3.000 -CM2 C50 C49 H492 109.470 3.000 -CM2 C50 C49 C48 109.470 3.000 -CM2 H491 C49 H492 107.900 3.000 -CM2 H491 C49 C48 109.470 3.000 -CM2 H492 C49 C48 109.470 3.000 -CM2 C49 C48 H48 120.000 3.000 -CM2 C49 C48 C47 120.000 3.000 -CM2 H48 C48 C47 120.000 3.000 -CM2 C48 C47 H47 120.000 3.000 -CM2 C48 C47 C45 120.000 3.000 -CM2 H47 C47 C45 120.000 3.000 -CM2 C47 C45 H45 108.810 3.000 -CM2 C47 C45 O46 109.500 3.000 -CM2 C47 C45 N43 109.500 3.000 -CM2 H45 C45 O46 109.470 3.000 -CM2 H45 C45 N43 109.500 3.000 -CM2 O46 C45 N43 109.500 3.000 -CM2 C45 O46 FE 120.000 3.000 -CM2 O46 FE O36 90.000 3.000 -CM2 O46 FE O2 90.000 3.000 -CM2 O46 FE O44 90.000 3.000 -CM2 O2 FE O44 90.000 3.000 -CM2 O36 FE O2 180.000 3.000 -CM2 O36 FE O44 90.000 3.000 -CM2 FE O36 N35 120.000 3.000 -CM2 O36 N35 C34 120.000 3.000 -CM2 O36 N35 C37 120.000 3.000 -CM2 C34 N35 C37 127.000 3.000 -CM2 N35 C34 H341 109.470 3.000 -CM2 N35 C34 H342 109.470 3.000 -CM2 N35 C34 C33 105.000 3.000 -CM2 H341 C34 H342 107.900 3.000 -CM2 H341 C34 C33 109.470 3.000 -CM2 H342 C34 C33 109.470 3.000 -CM2 C34 C33 H331 109.470 3.000 -CM2 C34 C33 H332 109.470 3.000 -CM2 C34 C33 C32 111.000 3.000 -CM2 H331 C33 H332 107.900 3.000 -CM2 H331 C33 C32 109.470 3.000 -CM2 H332 C33 C32 109.470 3.000 -CM2 C33 C32 H321 109.470 3.000 -CM2 C33 C32 H322 109.470 3.000 -CM2 C33 C32 C31 111.000 3.000 -CM2 H321 C32 H322 107.900 3.000 -CM2 H321 C32 C31 109.470 3.000 -CM2 H322 C32 C31 109.470 3.000 -CM2 C32 C31 H312 109.470 3.000 -CM2 C32 C31 H311 109.470 3.000 -CM2 C32 C31 C30 111.000 3.000 -CM2 H312 C31 H311 107.900 3.000 -CM2 H312 C31 C30 109.470 3.000 -CM2 H311 C31 C30 109.470 3.000 -CM2 N35 C37 O38 123.000 3.000 -CM2 N35 C37 C30 116.500 3.000 -CM2 O38 C37 C30 120.500 3.000 -CM2 C37 C30 H30 108.810 3.000 -CM2 C37 C30 N29 111.600 3.000 -CM2 C37 C30 C31 109.470 3.000 -CM2 H30 C30 N29 108.550 3.000 -CM2 H30 C30 C31 108.340 3.000 -CM2 N29 C30 C31 110.000 3.000 -CM2 C30 N29 H29 118.500 3.000 -CM2 C30 N29 C27 121.500 3.000 -CM2 H29 N29 C27 120.000 3.000 -CM2 N29 C27 O28 123.000 3.000 -CM2 N29 C27 C25 116.500 3.000 -CM2 O28 C27 C25 120.500 3.000 -CM2 C27 C25 H251 109.470 3.000 -CM2 C27 C25 H252 109.470 3.000 -CM2 C27 C25 C22 109.470 3.000 -CM2 H251 C25 H252 107.900 3.000 -CM2 H251 C25 C22 109.470 3.000 -CM2 H252 C25 C22 109.470 3.000 -CM2 C25 C22 H221 109.470 3.000 -CM2 C25 C22 H222 109.470 3.000 -CM2 C25 C22 O21 109.470 3.000 -CM2 H221 C22 H222 107.900 3.000 -CM2 H221 C22 O21 109.470 3.000 -CM2 H222 C22 O21 109.470 3.000 -CM2 C22 O21 C19 120.000 3.000 -CM2 O21 C19 O20 119.000 3.000 -CM2 O21 C19 C18 120.000 3.000 -CM2 O20 C19 C18 120.500 3.000 -CM2 C45 N43 O44 109.500 3.000 -CM2 C45 N43 C42 109.470 3.000 -CM2 O44 N43 C42 109.500 3.000 -CM2 N43 O44 FE 120.000 3.000 -CM2 N43 C42 H421 109.470 3.000 -CM2 N43 C42 H422 109.470 3.000 -CM2 N43 C42 C41 109.470 3.000 -CM2 H421 C42 H422 107.900 3.000 -CM2 H421 C42 C41 109.470 3.000 -CM2 H422 C42 C41 109.470 3.000 -CM2 C42 C41 H411 109.470 3.000 -CM2 C42 C41 H412 109.470 3.000 -CM2 C42 C41 C40 111.000 3.000 -CM2 H411 C41 H412 107.900 3.000 -CM2 H411 C41 C40 109.470 3.000 -CM2 H412 C41 C40 109.470 3.000 -CM2 C41 C40 H401 109.470 3.000 -CM2 C41 C40 H402 109.470 3.000 -CM2 C41 C40 C39 111.000 3.000 -CM2 H401 C40 H402 107.900 3.000 -CM2 H401 C40 C39 109.470 3.000 -CM2 H402 C40 C39 109.470 3.000 -CM2 C40 C39 H391 109.470 3.000 -CM2 C40 C39 H392 109.470 3.000 -CM2 C40 C39 C18 111.000 3.000 -CM2 H391 C39 H392 107.900 3.000 -CM2 H391 C39 C18 109.470 3.000 -CM2 H392 C39 C18 109.470 3.000 -CM2 C39 C18 H18 108.340 3.000 -CM2 C39 C18 N17 110.000 3.000 -CM2 C39 C18 C19 109.470 3.000 -CM2 H18 C18 N17 108.550 3.000 -CM2 H18 C18 C19 108.810 3.000 -CM2 N17 C18 C19 111.600 3.000 -CM2 C18 N17 H17 118.500 3.000 -CM2 C18 N17 C15 121.500 3.000 -CM2 H17 N17 C15 120.000 3.000 -CM2 N17 C15 O16 123.000 3.000 -CM2 N17 C15 C12 116.500 3.000 -CM2 O16 C15 C12 120.500 3.000 -CM2 C15 C12 H12 108.810 3.000 -CM2 C15 C12 N11 111.600 3.000 -CM2 C15 C12 C13 109.470 3.000 -CM2 H12 C12 N11 108.550 3.000 -CM2 H12 C12 C13 108.340 3.000 -CM2 N11 C12 C13 110.000 3.000 -CM2 C12 N11 H11 118.500 3.000 -CM2 C12 N11 C10 120.000 3.000 -CM2 H11 N11 C10 118.500 3.000 -CM2 C12 C13 H131 109.470 3.000 -CM2 C12 C13 H132 109.470 3.000 -CM2 C12 C13 O14 109.470 3.000 -CM2 H131 C13 H132 107.900 3.000 -CM2 H131 C13 O14 109.470 3.000 -CM2 H132 C13 O14 109.470 3.000 -CM2 C13 O14 C10 111.800 3.000 -CM2 O14 C10 H10 109.470 3.000 -CM2 O14 C10 C8 109.470 3.000 -CM2 O14 C10 N11 109.500 3.000 -CM2 H10 C10 C8 109.470 3.000 -CM2 H10 C10 N11 108.550 3.000 -CM2 C8 C10 N11 109.470 3.000 -CM2 C10 C8 C3 120.000 3.000 -CM2 C10 C8 C7 120.000 3.000 -CM2 C3 C8 C7 120.000 3.000 -CM2 C8 C3 O2 120.000 3.000 -CM2 C8 C3 C4 120.000 3.000 -CM2 O2 C3 C4 120.000 3.000 -CM2 C3 O2 FE 120.000 3.000 -CM2 C8 C7 H7 120.000 3.000 -CM2 C8 C7 C6 120.000 3.000 -CM2 H7 C7 C6 120.000 3.000 -CM2 C7 C6 H6 120.000 3.000 -CM2 C7 C6 C5 120.000 3.000 -CM2 H6 C6 C5 120.000 3.000 -CM2 C6 C5 H5 120.000 3.000 -CM2 C6 C5 C4 120.000 3.000 -CM2 H5 C5 C4 120.000 3.000 -CM2 C5 C4 H4 120.000 3.000 -CM2 C5 C4 C3 120.000 3.000 -CM2 H4 C4 C3 120.000 3.000 +CM2 FE O2 C3 109.47 5.0 +CM2 FE O36 N35 109.47 5.0 +CM2 FE O44 N43 109.47 5.0 +CM2 FE O46 C45 109.47 5.0 +CM2 O2 C3 C4 119.216 2.94 +CM2 O2 C3 C8 120.514 1.99 +CM2 C4 C3 C8 120.270 1.50 +CM2 C3 C4 C5 120.635 1.50 +CM2 C3 C4 H4 119.267 1.50 +CM2 C5 C4 H4 120.097 1.50 +CM2 C4 C5 C6 120.386 1.50 +CM2 C4 C5 H5 119.610 1.50 +CM2 C6 C5 H5 120.000 1.50 +CM2 C5 C6 C7 119.994 1.50 +CM2 C5 C6 H6 120.089 1.50 +CM2 C7 C6 H6 119.917 1.50 +CM2 C6 C7 C8 119.941 1.50 +CM2 C6 C7 H7 119.944 1.50 +CM2 C8 C7 H7 120.115 1.50 +CM2 C3 C8 C7 118.778 2.58 +CM2 C3 C8 C10 120.726 2.95 +CM2 C7 C8 C10 120.495 2.22 +CM2 C8 C10 N11 114.147 1.50 +CM2 C8 C10 O14 110.317 1.81 +CM2 C8 C10 H10 109.692 1.50 +CM2 N11 C10 O14 104.083 2.89 +CM2 N11 C10 H10 108.168 1.50 +CM2 O14 C10 H10 109.565 1.50 +CM2 C10 N11 C12 108.354 3.00 +CM2 C10 N11 H11 111.303 3.00 +CM2 C12 N11 H11 114.056 3.00 +CM2 N11 C12 C13 103.539 3.00 +CM2 N11 C12 C15 112.226 1.50 +CM2 N11 C12 H12 109.310 1.50 +CM2 C13 C12 C15 113.364 2.03 +CM2 C13 C12 H12 110.227 1.50 +CM2 C15 C12 H12 109.705 1.65 +CM2 C12 C13 O14 104.475 1.50 +CM2 C12 C13 H131 110.627 1.50 +CM2 C12 C13 H132 110.627 1.50 +CM2 O14 C13 H131 110.153 1.50 +CM2 O14 C13 H132 110.153 1.50 +CM2 H131 C13 H132 109.080 1.50 +CM2 C10 O14 C13 106.765 2.15 +CM2 C12 C15 O16 120.911 2.39 +CM2 C12 C15 N17 116.001 3.00 +CM2 O16 C15 N17 123.088 1.50 +CM2 C15 N17 C18 121.857 2.79 +CM2 C15 N17 H17 119.247 3.00 +CM2 C18 N17 H17 118.895 3.00 +CM2 N17 C18 C19 109.638 1.50 +CM2 N17 C18 C39 110.629 2.29 +CM2 N17 C18 H18 109.044 1.50 +CM2 C19 C18 C39 110.354 3.00 +CM2 C19 C18 H18 108.041 1.69 +CM2 C39 C18 H18 108.116 2.79 +CM2 C18 C19 O20 124.429 1.80 +CM2 C18 C19 O21 111.346 1.78 +CM2 O20 C19 O21 124.224 1.50 +CM2 C19 O21 C22 117.244 1.50 +CM2 O21 C22 C25 106.729 3.00 +CM2 O21 C22 H221 109.607 2.13 +CM2 O21 C22 H222 109.607 2.13 +CM2 C25 C22 H221 108.817 1.50 +CM2 C25 C22 H222 108.817 1.50 +CM2 H221 C22 H222 108.496 1.95 +CM2 C22 C25 C27 113.606 3.00 +CM2 C22 C25 H251 109.269 1.50 +CM2 C22 C25 H252 109.269 1.50 +CM2 C27 C25 H251 108.979 1.50 +CM2 C27 C25 H252 108.979 1.50 +CM2 H251 C25 H252 107.705 2.23 +CM2 C25 C27 O28 121.426 2.07 +CM2 C25 C27 N29 116.343 2.17 +CM2 O28 C27 N29 122.232 1.50 +CM2 C27 N29 C30 121.552 1.69 +CM2 C27 N29 H29 118.929 1.65 +CM2 C30 N29 H29 119.519 1.59 +CM2 N29 C30 C31 110.740 2.58 +CM2 N29 C30 C37 111.162 3.00 +CM2 N29 C30 H30 107.845 1.50 +CM2 C31 C30 C37 110.355 2.79 +CM2 C31 C30 H30 108.286 1.50 +CM2 C37 C30 H30 108.054 1.98 +CM2 C30 C31 C32 114.171 2.05 +CM2 C30 C31 H311 108.732 1.50 +CM2 C30 C31 H312 108.732 1.50 +CM2 C32 C31 H311 108.413 1.50 +CM2 C32 C31 H312 108.413 1.50 +CM2 H311 C31 H312 107.655 1.50 +CM2 C31 C32 C33 113.403 3.00 +CM2 C31 C32 H321 108.381 1.50 +CM2 C31 C32 H322 108.381 1.50 +CM2 C33 C32 H321 108.819 1.50 +CM2 C33 C32 H322 108.819 1.50 +CM2 H321 C32 H322 107.566 1.82 +CM2 C32 C33 C34 113.694 1.50 +CM2 C32 C33 H331 108.993 1.92 +CM2 C32 C33 H332 108.993 1.92 +CM2 C34 C33 H331 108.518 1.50 +CM2 C34 C33 H332 108.518 1.50 +CM2 H331 C33 H332 107.958 2.23 +CM2 C33 C34 N35 112.266 2.83 +CM2 C33 C34 H341 109.148 1.50 +CM2 C33 C34 H342 109.148 1.50 +CM2 N35 C34 H341 109.678 1.50 +CM2 N35 C34 H342 109.678 1.50 +CM2 H341 C34 H342 108.421 1.50 +CM2 C34 N35 O36 114.858 2.93 +CM2 C34 N35 C37 122.479 3.00 +CM2 O36 N35 C37 122.663 1.50 +CM2 C30 C37 N35 116.416 2.26 +CM2 C30 C37 O38 120.599 1.91 +CM2 N35 C37 O38 122.984 1.73 +CM2 C18 C39 C40 113.626 1.50 +CM2 C18 C39 H391 108.657 1.50 +CM2 C18 C39 H392 108.657 1.50 +CM2 C40 C39 H391 108.413 1.50 +CM2 C40 C39 H392 108.413 1.50 +CM2 H391 C39 H392 107.655 1.50 +CM2 C39 C40 C41 113.403 3.00 +CM2 C39 C40 H401 108.381 1.50 +CM2 C39 C40 H402 108.381 1.50 +CM2 C41 C40 H401 108.819 1.50 +CM2 C41 C40 H402 108.819 1.50 +CM2 H401 C40 H402 107.566 1.82 +CM2 C40 C41 C42 113.694 1.50 +CM2 C40 C41 H411 108.993 1.92 +CM2 C40 C41 H412 108.993 1.92 +CM2 C42 C41 H411 108.518 1.50 +CM2 C42 C41 H412 108.518 1.50 +CM2 H411 C41 H412 107.958 2.23 +CM2 C41 C42 N43 111.397 3.00 +CM2 C41 C42 H421 109.148 1.50 +CM2 C41 C42 H422 109.148 1.50 +CM2 N43 C42 H421 109.302 1.50 +CM2 N43 C42 H422 109.302 1.50 +CM2 H421 C42 H422 108.421 1.50 +CM2 C42 N43 O44 118.750 3.00 +CM2 C42 N43 C45 112.626 3.00 +CM2 O44 N43 C45 118.750 3.00 +CM2 N43 C45 O46 109.808 3.00 +CM2 N43 C45 C47 111.101 3.00 +CM2 N43 C45 H45 109.064 1.50 +CM2 O46 C45 C47 109.609 3.00 +CM2 O46 C45 H45 107.198 1.59 +CM2 C47 C45 H45 108.995 1.50 +CM2 C45 C47 C48 125.536 3.00 +CM2 C45 C47 H47 117.012 3.00 +CM2 C48 C47 H47 117.452 3.00 +CM2 C47 C48 C49 125.671 3.00 +CM2 C47 C48 H48 117.424 3.00 +CM2 C49 C48 H48 116.905 3.00 +CM2 C48 C49 C50 114.050 3.00 +CM2 C48 C49 H491 108.809 1.50 +CM2 C48 C49 H492 108.809 1.50 +CM2 C50 C49 H491 108.792 1.50 +CM2 C50 C49 H492 108.792 1.50 +CM2 H491 C49 H492 107.682 2.95 +CM2 C49 C50 C51 114.630 3.00 +CM2 C49 C50 H501 108.616 1.50 +CM2 C49 C50 H502 108.616 1.50 +CM2 C51 C50 H501 108.648 1.50 +CM2 C51 C50 H502 108.648 1.50 +CM2 H501 C50 H502 107.566 1.82 +CM2 C50 C51 C52 114.444 3.00 +CM2 C50 C51 H511 108.648 1.50 +CM2 C50 C51 H512 108.648 1.50 +CM2 C52 C51 H511 108.648 1.50 +CM2 C52 C51 H512 108.648 1.50 +CM2 H511 C51 H512 107.566 1.82 +CM2 C51 C52 C53 114.444 3.00 +CM2 C51 C52 H521 108.648 1.50 +CM2 C51 C52 H522 108.648 1.50 +CM2 C53 C52 H521 108.648 1.50 +CM2 C53 C52 H522 108.648 1.50 +CM2 H521 C52 H522 107.566 1.82 +CM2 C52 C53 C54 112.409 2.83 +CM2 C52 C53 H531 108.648 1.50 +CM2 C52 C53 H532 108.648 1.50 +CM2 C54 C53 H531 109.158 1.50 +CM2 C54 C53 H532 109.158 1.50 +CM2 H531 C53 H532 107.566 1.82 +CM2 C53 C54 C55 114.806 3.00 +CM2 C53 C54 H541 108.817 1.50 +CM2 C53 C54 H542 108.817 1.50 +CM2 C55 C54 H541 108.472 1.50 +CM2 C55 C54 H542 108.472 1.50 +CM2 H541 C54 H542 107.541 1.92 +CM2 C54 C55 O56 118.251 3.00 +CM2 C54 C55 O57 118.251 3.00 +CM2 O56 C55 O57 123.498 1.82 +CM2 O2 FE O36 65.86 5.0 +CM2 O2 FE O44 130.26 5.0 +CM2 O2 FE O46 136.32 5.0 +CM2 O36 FE O44 142.8 5.0 +CM2 O36 FE O46 130.26 5.0 +CM2 O44 FE O46 65.86 5.0 loop_ _chem_comp_tor.comp_id @@ -567,58 +674,50 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CM2 var_1 O57 C55 C54 C53 179.989 20.000 3 -CM2 var_2 C55 C54 C53 C52 -179.997 20.000 3 -CM2 var_3 C54 C53 C52 C51 179.980 20.000 3 -CM2 var_4 C53 C52 C51 C50 180.000 20.000 3 -CM2 var_5 C52 C51 C50 C49 -179.980 20.000 3 -CM2 var_6 C51 C50 C49 C48 179.963 20.000 3 -CM2 var_7 C50 C49 C48 C47 127.794 20.000 1 -CM2 CONST_1 C49 C48 C47 C45 8.932 0.000 0 -CM2 var_8 C48 C47 C45 N43 121.151 20.000 1 -CM2 var_9 C47 C45 O46 FE -150.000 20.000 1 -CM2 var_10 C45 O46 FE O44 0.000 20.000 1 -CM2 var_11 C3 O2 FE O46 0.000 20.000 1 -CM2 var_12 N43 O44 FE O46 0.000 20.000 1 -CM2 var_13 N35 O36 FE O46 0.000 20.000 1 -CM2 var_14 FE O36 N35 C37 -72.053 20.000 1 -CM2 var_15 O36 N35 C34 C33 108.157 20.000 1 -CM2 var_16 N35 C34 C33 C32 81.524 20.000 3 -CM2 var_17 C34 C33 C32 C31 -62.896 20.000 3 -CM2 var_18 C33 C32 C31 C30 63.564 20.000 3 -CM2 CONST_2 O36 N35 C37 C30 180.000 0.000 0 -CM2 var_19 N35 C37 C30 N29 -53.244 20.000 3 -CM2 var_20 C37 C30 C31 C32 -80.743 20.000 3 -CM2 var_21 C37 C30 N29 C27 -95.361 20.000 3 -CM2 CONST_3 C30 N29 C27 C25 180.000 0.000 0 -CM2 var_22 N29 C27 C25 C22 -179.550 20.000 3 -CM2 var_23 C27 C25 C22 O21 110.727 20.000 3 -CM2 var_24 C25 C22 O21 C19 -133.174 20.000 1 -CM2 var_25 C22 O21 C19 O20 -1.768 20.000 1 -CM2 var_26 C47 C45 N43 C42 -120.000 20.000 1 -CM2 var_27 C45 N43 O44 FE 0.000 20.000 1 -CM2 var_28 C45 N43 C42 C41 147.819 20.000 1 -CM2 var_29 N43 C42 C41 C40 -152.576 20.000 3 -CM2 var_30 C42 C41 C40 C39 -153.181 20.000 3 -CM2 var_31 C41 C40 C39 C18 86.133 20.000 3 -CM2 var_32 C40 C39 C18 N17 29.571 20.000 3 -CM2 var_33 C39 C18 C19 O21 -14.137 20.000 3 -CM2 var_34 C39 C18 N17 C15 -88.087 20.000 3 -CM2 CONST_4 C18 N17 C15 C12 180.000 0.000 0 -CM2 var_35 N17 C15 C12 C13 -37.351 20.000 3 -CM2 var_36 C15 C12 N11 C10 90.000 20.000 3 -CM2 var_37 C15 C12 C13 O14 -120.000 20.000 3 -CM2 var_38 C12 C13 O14 C10 30.000 20.000 1 -CM2 var_39 C13 O14 C10 C8 180.000 20.000 1 -CM2 var_40 O14 C10 N11 C12 30.000 20.000 3 -CM2 var_41 O14 C10 C8 C7 -21.006 20.000 1 -CM2 CONST_5 C10 C8 C3 O2 0.000 0.000 0 -CM2 CONST_6 C8 C3 C4 C5 0.000 0.000 0 -CM2 var_42 C8 C3 O2 FE 151.771 20.000 1 -CM2 CONST_7 C10 C8 C7 C6 180.000 0.000 0 -CM2 CONST_8 C8 C7 C6 C5 0.000 0.000 0 -CM2 CONST_9 C7 C6 C5 C4 0.000 0.000 0 -CM2 CONST_10 C6 C5 C4 C3 0.000 0.000 0 +CM2 sp3_sp3_1 C12 C13 O14 C10 -60.000 10.0 3 +CM2 sp2_sp2_1 O16 C15 N17 C18 0.000 5.0 2 +CM2 sp2_sp3_1 C15 N17 C18 C19 0.000 20.0 6 +CM2 sp2_sp3_2 O20 C19 C18 N17 0.000 20.0 6 +CM2 sp3_sp3_2 N17 C18 C39 C40 180.000 10.0 3 +CM2 sp2_sp2_2 C18 C19 O21 C22 180.000 5.0 2 +CM2 sp2_sp3_3 C25 C22 O21 C19 180.000 20.0 3 +CM2 sp3_sp3_3 O21 C22 C25 C27 180.000 10.0 3 +CM2 const_0 O2 C3 C4 C5 180.000 0.0 1 +CM2 const_1 O2 C3 C8 C7 180.000 0.0 1 +CM2 sp2_sp3_4 O28 C27 C25 C22 120.000 20.0 6 +CM2 sp2_sp2_3 C25 C27 N29 C30 180.000 5.0 2 +CM2 sp2_sp3_5 C27 N29 C30 C31 0.000 20.0 6 +CM2 sp3_sp3_4 N29 C30 C31 C32 180.000 10.0 3 +CM2 sp2_sp3_6 N35 C37 C30 N29 0.000 20.0 6 +CM2 sp3_sp3_5 C30 C31 C32 C33 180.000 10.0 3 +CM2 sp3_sp3_6 C31 C32 C33 C34 180.000 10.0 3 +CM2 sp3_sp3_7 C32 C33 C34 N35 180.000 10.0 3 +CM2 sp2_sp3_7 O36 N35 C34 C33 120.000 20.0 6 +CM2 sp2_sp2_4 C30 C37 N35 C34 180.000 5.0 2 +CM2 const_2 C3 C4 C5 C6 0.000 0.0 1 +CM2 sp3_sp3_8 C18 C39 C40 C41 180.000 10.0 3 +CM2 sp3_sp3_9 C39 C40 C41 C42 180.000 10.0 3 +CM2 sp3_sp3_10 C40 C41 C42 N43 180.000 10.0 3 +CM2 sp3_sp3_11 C41 C42 N43 O44 -60.000 10.0 3 +CM2 sp3_sp3_12 O46 C45 N43 C42 -60.000 10.0 3 +CM2 sp2_sp3_8 C48 C47 C45 N43 0.000 20.0 6 +CM2 const_3 C4 C5 C6 C7 0.000 0.0 1 +CM2 sp2_sp2_5 C45 C47 C48 C49 180.000 5.0 2 +CM2 sp2_sp3_9 C47 C48 C49 C50 120.000 20.0 6 +CM2 sp3_sp3_13 C48 C49 C50 C51 180.000 10.0 3 +CM2 sp3_sp3_14 C49 C50 C51 C52 180.000 10.0 3 +CM2 sp3_sp3_15 C50 C51 C52 C53 180.000 10.0 3 +CM2 sp3_sp3_16 C51 C52 C53 C54 180.000 10.0 3 +CM2 sp3_sp3_17 C52 C53 C54 C55 180.000 10.0 3 +CM2 sp2_sp3_10 O56 C55 C54 C53 120.000 20.0 6 +CM2 const_4 C5 C6 C7 C8 0.000 0.0 1 +CM2 const_5 C6 C7 C8 C3 0.000 0.0 1 +CM2 sp2_sp3_11 C3 C8 C10 N11 150.000 20.0 6 +CM2 sp3_sp3_18 C8 C10 O14 C13 60.000 10.0 3 +CM2 sp3_sp3_19 C8 C10 N11 C12 -60.000 10.0 3 +CM2 sp3_sp3_20 C15 C12 N11 C10 180.000 10.0 3 +CM2 sp3_sp3_21 C15 C12 C13 O14 -60.000 10.0 3 +CM2 sp2_sp3_12 O16 C15 C12 N11 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -628,77 +727,96 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -CM2 chir_01 C10 C8 N11 O14 negativ . . . . . -CM2 chir_02 C12 N11 C13 C15 negativ . . . . . -CM2 chir_03 C18 N17 C19 C39 positiv . . . . . -CM2 chir_04 C30 N29 C31 C37 negativ . . . . . -CM2 chir_05 N43 C42 O44 C45 positiv . . . . . -CM2 chir_06 C45 N43 O46 C47 negativ . . . . . -CM2 chir_07 FE O46 . O36 cross4 O44 O2 . . . +CM2 chir_1 C10 O14 N11 C8 positive +CM2 chir_2 N11 C10 C12 H11 both +CM2 chir_3 C12 N11 C15 C13 positive +CM2 chir_4 C18 N17 C19 C39 positive +CM2 chir_5 C30 N29 C37 C31 positive +CM2 chir_6 N43 O44 C45 C42 both +CM2 chir_7 C45 O46 N43 C47 positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -CM2 plan-1 C3 0.020 -CM2 plan-1 O2 0.020 -CM2 plan-1 C4 0.020 -CM2 plan-1 C8 0.020 -CM2 plan-1 C5 0.020 -CM2 plan-1 C6 0.020 -CM2 plan-1 C7 0.020 -CM2 plan-1 H4 0.020 -CM2 plan-1 H5 0.020 -CM2 plan-1 H6 0.020 -CM2 plan-1 H7 0.020 -CM2 plan-1 C10 0.020 -CM2 plan-2 N11 0.020 -CM2 plan-2 C10 0.020 -CM2 plan-2 C12 0.020 -CM2 plan-2 H11 0.020 -CM2 plan-3 C15 0.020 -CM2 plan-3 C12 0.020 -CM2 plan-3 O16 0.020 -CM2 plan-3 N17 0.020 -CM2 plan-3 H17 0.020 -CM2 plan-4 N17 0.020 -CM2 plan-4 C15 0.020 -CM2 plan-4 C18 0.020 -CM2 plan-4 H17 0.020 -CM2 plan-5 C19 0.020 -CM2 plan-5 C18 0.020 -CM2 plan-5 O20 0.020 -CM2 plan-5 O21 0.020 -CM2 plan-6 C27 0.020 -CM2 plan-6 C25 0.020 -CM2 plan-6 O28 0.020 -CM2 plan-6 N29 0.020 -CM2 plan-6 H29 0.020 -CM2 plan-7 N29 0.020 -CM2 plan-7 C27 0.020 -CM2 plan-7 C30 0.020 -CM2 plan-7 H29 0.020 -CM2 plan-8 N35 0.020 -CM2 plan-8 C34 0.020 -CM2 plan-8 O36 0.020 -CM2 plan-8 C37 0.020 -CM2 plan-9 C37 0.020 -CM2 plan-9 C30 0.020 -CM2 plan-9 N35 0.020 -CM2 plan-9 O38 0.020 +CM2 plan-1 C10 0.020 +CM2 plan-1 C3 0.020 +CM2 plan-1 C4 0.020 +CM2 plan-1 C5 0.020 +CM2 plan-1 C6 0.020 +CM2 plan-1 C7 0.020 +CM2 plan-1 C8 0.020 +CM2 plan-1 H4 0.020 +CM2 plan-1 H5 0.020 +CM2 plan-1 H6 0.020 +CM2 plan-1 H7 0.020 +CM2 plan-1 O2 0.020 +CM2 plan-2 C12 0.020 +CM2 plan-2 C15 0.020 +CM2 plan-2 N17 0.020 +CM2 plan-2 O16 0.020 +CM2 plan-3 C15 0.020 +CM2 plan-3 C18 0.020 +CM2 plan-3 H17 0.020 +CM2 plan-3 N17 0.020 +CM2 plan-4 C18 0.020 +CM2 plan-4 C19 0.020 +CM2 plan-4 O20 0.020 +CM2 plan-4 O21 0.020 +CM2 plan-5 C25 0.020 +CM2 plan-5 C27 0.020 +CM2 plan-5 N29 0.020 +CM2 plan-5 O28 0.020 +CM2 plan-6 C27 0.020 +CM2 plan-6 C30 0.020 +CM2 plan-6 H29 0.020 +CM2 plan-6 N29 0.020 +CM2 plan-7 C34 0.020 +CM2 plan-7 C37 0.020 +CM2 plan-7 N35 0.020 +CM2 plan-7 O36 0.020 +CM2 plan-8 C30 0.020 +CM2 plan-8 C37 0.020 +CM2 plan-8 N35 0.020 +CM2 plan-8 O38 0.020 +CM2 plan-9 C45 0.020 +CM2 plan-9 C47 0.020 +CM2 plan-9 C48 0.020 +CM2 plan-9 H47 0.020 CM2 plan-10 C47 0.020 -CM2 plan-10 C45 0.020 CM2 plan-10 C48 0.020 -CM2 plan-10 H47 0.020 CM2 plan-10 C49 0.020 CM2 plan-10 H48 0.020 -CM2 plan-11 C55 0.020 CM2 plan-11 C54 0.020 +CM2 plan-11 C55 0.020 CM2 plan-11 O56 0.020 CM2 plan-11 O57 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CM2 ring-1 C10 NO +CM2 ring-1 N11 NO +CM2 ring-1 C12 NO +CM2 ring-1 C13 NO +CM2 ring-1 O14 NO +CM2 ring-2 C3 YES +CM2 ring-2 C4 YES +CM2 ring-2 C5 YES +CM2 ring-2 C6 YES +CM2 ring-2 C7 YES +CM2 ring-2 C8 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CM2 acedrg 311 'dictionary generator' +CM2 'acedrg_database' 12 'data source' +CM2 rdkit 2019.09.1 'Chemoinformatics tool' +CM2 servalcat 0.4.93 'optimization tool' +CM2 metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CMH.cif b/c/CMH.cif index fde0c8ac8..f3b4b6dcd 100644 --- a/c/CMH.cif +++ b/c/CMH.cif @@ -7,64 +7,87 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CMH CMH "S-(METHYLMERCURY)-L-CYSTEINE" peptide 18 9 . +CMH CMH S-(METHYLMERCURY)-L-CYSTEINE peptide 17 8 . data_comp_CMH loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CMH N N NT3 1 -1.471 -0.634 1.801 -CMH CA C CH1 0 -2.219 0.295 0.909 -CMH C C C 0 -3.657 -0.216 0.718 -CMH O O O 0 -3.806 -1.435 0.476 -CMH OXT O OC -1 -4.578 0.626 0.817 -CMH CB C CH2 0 -1.509 0.466 -0.421 -CMH SG S S2 0 0.070 1.356 -0.311 -CMH CM C CH3 0 2.446 -1.954 -1.830 -CMH HG HG HG 0 1.386 -0.330 -1.102 -CMH H H H 0 -0.624 -0.344 1.908 -CMH H2 H H 0 -1.460 -1.462 1.444 -CMH H3 H H 0 -1.873 -0.668 2.608 -CMH HA H H 0 -2.258 1.178 1.357 -CMH HB2 H H 0 -2.098 0.951 -1.035 -CMH HB3 H H 0 -1.340 -0.420 -0.805 -CMH HM1 H H 0 2.910 -2.389 -1.099 -CMH HM2 H H 0 3.089 -1.651 -2.487 -CMH HM3 H H 0 1.833 -2.580 -2.241 +CMH HG HG HG HG 2.00 1.568 0.209 0.938 +CMH N N N NT3 1 -1.668 -0.987 1.030 +CMH CA CA C CH1 0 -2.480 0.132 0.473 +CMH C C C C 0 -3.785 -0.418 -0.135 +CMH O O O O 0 -3.696 -1.414 -0.891 +CMH OXT OXT O OC -1 -4.846 0.171 0.171 +CMH CB CB C CH2 0 -1.682 0.942 -0.550 +CMH SG SG S S1 -1 -0.301 1.814 0.219 +CMH CM CM C CH3 -1 3.017 -1.148 1.552 +CMH H H H H 0 -0.927 -0.669 1.436 +CMH H2 H2 H H 0 -1.430 -1.561 0.375 +CMH H3 H3 H H 0 -2.154 -1.437 1.642 +CMH HA HA H H 0 -2.713 0.741 1.220 +CMH HB2 HB2 H H 0 -2.267 1.592 -0.975 +CMH HB3 HB3 H H 0 -1.335 0.345 -1.235 +CMH HM1 HM1 H H 0 2.596 -1.919 1.900 +CMH HM2 HM2 H H 0 3.551 -0.752 2.223 +CMH HM3 HM3 H H 0 3.560 -1.390 0.818 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CMH N N(CCCH)(H)3 +CMH CA C(CHHS)(NH3)(COO)(H) +CMH C C(CCHN)(O)2 +CMH O O(CCO) +CMH OXT O(CCO) +CMH CB C(CCHN)(H)2(S) +CMH SG S(CCHH) +CMH CM C(H)3 +CMH H H(NCHH) +CMH H2 H(NCHH) +CMH H3 H(NCHH) +CMH HA H(CCCN) +CMH HB2 H(CCHS) +CMH HB3 H(CCHS) +CMH HM1 H(CHH) +CMH HM2 H(CHH) +CMH HM3 H(CHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd +CMH SG HG SINGLE n 2.54 0.13 2.54 0.13 +CMH CM HG SINGLE n 2.08 0.06 2.08 0.06 CMH N CA SINGLE n 1.487 0.0100 1.487 0.0100 CMH CA C SINGLE n 1.538 0.0113 1.538 0.0113 -CMH CA CB SINGLE n 1.516 0.0152 1.516 0.0152 +CMH CA CB SINGLE n 1.520 0.0170 1.520 0.0170 CMH C O DOUBLE n 1.251 0.0183 1.251 0.0183 CMH C OXT SINGLE n 1.251 0.0183 1.251 0.0183 -CMH CB SG SINGLE n 1.817 0.0178 1.817 0.0178 -CMH SG HG SINGLE n 2.508 0.1490 2.508 0.1490 -CMH CM HG SINGLE n 2.074 0.0172 2.074 0.0172 -CMH N H SINGLE n 1.036 0.0160 0.902 0.0102 -CMH N H2 SINGLE n 1.036 0.0160 0.902 0.0102 -CMH N H3 SINGLE n 1.036 0.0160 0.902 0.0102 -CMH CA HA SINGLE n 1.089 0.0100 0.991 0.0200 -CMH CB HB2 SINGLE n 1.089 0.0100 0.980 0.0104 -CMH CB HB3 SINGLE n 1.089 0.0100 0.980 0.0104 -CMH CM HM1 SINGLE n 1.089 0.0100 0.968 0.0164 -CMH CM HM2 SINGLE n 1.089 0.0100 0.968 0.0164 -CMH CM HM3 SINGLE n 1.089 0.0100 0.968 0.0164 +CMH CB SG SINGLE n 1.804 0.0166 1.804 0.0166 +CMH N H SINGLE n 1.018 0.0520 0.902 0.0102 +CMH N H2 SINGLE n 1.018 0.0520 0.902 0.0102 +CMH N H3 SINGLE n 1.018 0.0520 0.902 0.0102 +CMH CA HA SINGLE n 1.092 0.0100 0.991 0.0200 +CMH CB HB2 SINGLE n 1.092 0.0100 0.973 0.0153 +CMH CB HB3 SINGLE n 1.092 0.0100 0.973 0.0153 +CMH CM HM1 SINGLE n 1.092 0.0100 0.945 0.0129 +CMH CM HM2 SINGLE n 1.092 0.0100 0.945 0.0129 +CMH CM HM3 SINGLE n 1.092 0.0100 0.945 0.0129 loop_ _chem_comp_angle.comp_id @@ -73,6 +96,10 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd +CMH HG SG CB 109.47 5.0 +CMH HG CM HM1 109.47 5.0 +CMH HG CM HM2 109.47 5.0 +CMH HG CM HM3 109.47 5.0 CMH CA N H 109.684 2.12 CMH CA N H2 109.684 2.12 CMH CA N H3 109.684 2.12 @@ -80,28 +107,24 @@ CMH H N H2 109.032 3.00 CMH H N H3 109.032 3.00 CMH H2 N H3 109.032 3.00 CMH N CA C 109.504 1.50 -CMH N CA CB 110.808 1.50 +CMH N CA CB 109.967 1.50 CMH N CA HA 107.886 1.50 -CMH C CA CB 111.336 3.00 +CMH C CA CB 111.071 3.00 CMH C CA HA 108.362 1.50 -CMH CB CA HA 108.418 1.85 +CMH CB CA HA 107.420 2.44 CMH CA C O 117.126 1.50 CMH CA C OXT 117.126 1.50 CMH O C OXT 125.747 1.50 -CMH CA CB SG 114.590 3.00 -CMH CA CB HB2 108.858 1.50 -CMH CA CB HB3 108.858 1.50 -CMH SG CB HB2 108.576 1.50 -CMH SG CB HB3 108.576 1.50 -CMH HB2 CB HB3 107.951 2.75 -CMH CB SG HG 99.000 3.00 -CMH HG CM HM1 109.503 1.50 -CMH HG CM HM2 109.503 1.50 -CMH HG CM HM3 109.503 1.50 -CMH HM1 CM HM2 109.870 3.00 -CMH HM1 CM HM3 109.870 3.00 -CMH HM2 CM HM3 109.870 3.00 -CMH SG HG CM 180.000 5.00 +CMH CA CB SG 111.526 2.43 +CMH CA CB HB2 109.578 1.50 +CMH CA CB HB3 109.578 1.50 +CMH SG CB HB2 109.084 1.50 +CMH SG CB HB3 109.084 1.50 +CMH HB2 CB HB3 109.163 3.00 +CMH HM1 CM HM2 109.471 3.00 +CMH HM1 CM HM3 109.471 3.00 +CMH HM2 CM HM3 109.471 3.00 +CMH SG HG CM 180.0 5.0 loop_ _chem_comp_tor.comp_id @@ -113,12 +136,9 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CMH chi1 N CA CB SG -60.000 10.0 3 -CMH sp3_sp3_1 C CA N H 180.000 10.0 3 -CMH sp3_sp3_19 CA CB SG HG 180.000 10.0 3 -CMH sp3_sp3_23 HM1 CM HG SG 180.000 10.0 3 -CMH sp2_sp3_1 O C CA N 0.000 10.0 6 -CMH sp3_sp3_22 CM HG SG CB 180.000 10.0 3 +CMH chi1 N CA CB SG -60.000 10.0 3 +CMH sp3_sp3_1 C CA N H 180.000 10.0 3 +CMH sp2_sp3_1 O C CA N 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -141,26 +161,12 @@ CMH plan-1 O 0.020 CMH plan-1 OXT 0.020 loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -CMH SMILES ACDLabs 10.04 "O=C(O)C(N)CS[Hg]C" -CMH SMILES_CANONICAL CACTVS 3.341 "C[Hg]SC[C@H](N)C(O)=O" -CMH SMILES CACTVS 3.341 "C[Hg]SC[CH](N)C(O)=O" -CMH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[Hg]SC[C@@H](C(=O)O)N" -CMH SMILES "OpenEye OEToolkits" 1.5.0 "C[Hg]SCC(C(=O)O)N" -CMH InChI InChI 1.03 "InChI=1S/C3H7NO2S.CH3.Hg/c4-2(1-7)3(5)6;;/h2,7H,1,4H2,(H,5,6);1H3;/q;;+1/p-1/t2-;;/m0../s1" -CMH InChIKey InChI 1.03 OMYFBIZVJYGJJA-JIZZDEOASA-M - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CMH acedrg 271 "dictionary generator" -CMH acedrg_database 12 "data source" -CMH rdkit 2019.09.1 "Chemoinformatics tool" -CMH refmac5 5.8.0405 "optimization tool" -CMH servalcat 0.3.9 'optimization tool' +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CMH acedrg 311 'dictionary generator' +CMH 'acedrg_database' 12 'data source' +CMH rdkit 2019.09.1 'Chemoinformatics tool' +CMH servalcat 0.4.93 'optimization tool' +CMH metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CN1.cif b/c/CN1.cif index fc45c913e..6551dd066 100644 --- a/c/CN1.cif +++ b/c/CN1.cif @@ -7,42 +7,43 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CN1 CN1 'OXO-IRON CLUSTER 2 ' NON-POLYMER 24 15 . +CN1 CN1 "OXO-IRON CLUSTER 2" NON-POLYMER 21 12 . data_comp_CN1 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CN1 O2U O OH1 0.000 0.000 0.000 0.000 -CN1 H2U H H 0.000 0.761 -0.349 -0.439 -CN1 FE2 FE FE 0.000 -1.306 -1.144 0.435 -CN1 O2A O OH1 0.000 -2.612 -2.289 0.870 -CN1 H2A H H 0.000 -2.491 -3.199 0.644 -CN1 O2B O OH1 0.000 -0.363 -2.490 -0.275 -CN1 H2B H H 0.000 0.480 -2.285 -0.653 -CN1 O23 O O 0.000 -2.248 0.201 1.146 -CN1 O3U O O2 0.000 -2.801 1.128 1.818 -CN1 FE3 FE FE 0.000 -3.526 0.995 0.186 -CN1 O3A O OH1 0.000 -4.631 2.265 -0.405 -CN1 H3A H H 0.000 -5.472 2.345 0.018 -CN1 O3B O OH1 0.000 -2.431 1.090 -1.227 -CN1 H3B H H 0.000 -2.672 1.675 -1.930 -CN1 O13 O O2 0.000 -4.270 -0.488 -0.482 -CN1 FE1 FE FE 0.000 -6.034 -0.353 -0.203 -CN1 O1U O OH1 0.000 -6.164 0.786 -1.577 -CN1 H1U H H 0.000 -5.371 1.002 -2.045 -CN1 O1A O OH1 0.000 -6.211 -2.113 -0.477 -CN1 H1A H H 0.000 -5.430 -2.607 -0.675 -CN1 O1B O OH1 0.000 -5.724 0.268 1.448 -CN1 H1B H H 0.000 -4.823 0.357 1.723 -CN1 O12 O OH1 0.000 -7.796 -0.218 0.077 -CN1 H12 H H 0.000 -8.312 -1.008 0.018 +CN1 FE1 FE1 FE FE 6.00 16.636 -32.580 -12.424 +CN1 FE2 FE2 FE FE 4.00 14.173 -34.525 -15.988 +CN1 FE3 FE3 FE FE 6.00 13.497 -33.280 -13.589 +CN1 O3A O3A O O -1 12.478 -31.889 -12.945 +CN1 O3B O3B O O -1 14.205 -34.401 -11.999 +CN1 O3U O3U O O -1 12.392 -34.381 -14.070 +CN1 O23 O23 O O -1 13.014 -33.550 -15.145 +CN1 O13 O13 O O -2 15.378 -32.513 -14.080 +CN1 O12 O12 O O -1 17.411 -34.336 -13.200 +CN1 O1A O1A O O -1 17.944 -31.369 -12.879 +CN1 O1B O1B O O -1 17.276 -33.232 -10.563 +CN1 O1U O1U O O -1 15.273 -31.364 -11.436 +CN1 O2A O2A O O -1 15.216 -33.520 -16.936 +CN1 O2B O2B O O -1 13.336 -35.619 -17.035 +CN1 O2U O2U O O -1 15.110 -35.435 -14.852 +CN1 H3A H3A H H 0 11.639 -32.100 -12.990 +CN1 H3B H3B H H 0 13.539 -34.668 -11.514 +CN1 H12 H12 H H 0 16.964 -35.011 -12.891 +CN1 H1A H1A H H 0 17.577 -30.613 -13.089 +CN1 H1B H1B H H 0 16.604 -33.560 -10.125 +CN1 H1U H1U H H 0 14.575 -31.828 -11.215 +CN1 H2A H2A H H 0 14.739 -33.004 -17.441 +CN1 H2B H2B H H 0 12.482 -35.528 -16.924 +CN1 H2U H2U H H 0 14.587 -35.952 -14.395 loop_ _chem_comp_tree.comp_id @@ -51,64 +52,91 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type CN1 O2U n/a FE2 START -CN1 H2U O2U . . +CN1 H2U O2U . . CN1 FE2 O2U O23 . CN1 O2A FE2 H2A . -CN1 H2A O2A . . +CN1 H2A O2A . . CN1 O2B FE2 H2B . -CN1 H2B O2B . . +CN1 H2B O2B . . CN1 O23 FE2 FE3 . -CN1 O3U O23 . . +CN1 O3U O23 . . CN1 FE3 O23 O13 . CN1 O3A FE3 H3A . -CN1 H3A O3A . . +CN1 H3A O3A . . CN1 O3B FE3 H3B . -CN1 H3B O3B . . +CN1 H3B O3B . . CN1 O13 FE3 FE1 . CN1 FE1 O13 O12 . CN1 O1U FE1 H1U . -CN1 H1U O1U . . +CN1 H1U O1U . . CN1 O1A FE1 H1A . -CN1 H1A O1A . . +CN1 H1A O1A . . CN1 O1B FE1 H1B . -CN1 H1B O1B . . +CN1 H1B O1B . . CN1 O12 FE1 H12 . -CN1 H12 O12 . END -CN1 FE3 O3U . ADD +CN1 H12 O12 . END +CN1 FE3 O3U . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CN1 O3A O(H) +CN1 O3B O(H) +CN1 O3U O(O) +CN1 O23 O(O) +CN1 O13 O +CN1 O12 O(H) +CN1 O1A O(H) +CN1 O1B O(H) +CN1 O1U O(H) +CN1 O2A O(H) +CN1 O2B O(H) +CN1 O2U O(H) +CN1 H3A H(O) +CN1 H3B H(O) +CN1 H12 H(O) +CN1 H1A H(O) +CN1 H1B H(O) +CN1 H1U H(O) +CN1 H2A H(O) +CN1 H2B H(O) +CN1 H2U H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CN1 FE1 O13 single 1.870 0.020 1.870 0.020 -CN1 O12 FE1 single 1.970 0.020 1.970 0.020 -CN1 O1A FE1 single 1.970 0.020 1.970 0.020 -CN1 O1B FE1 single 1.970 0.020 1.970 0.020 -CN1 O1U FE1 single 1.970 0.020 1.970 0.020 -CN1 O23 FE2 single 2.040 0.020 2.040 0.020 -CN1 O2A FE2 single 1.970 0.020 1.970 0.020 -CN1 O2B FE2 single 1.970 0.020 1.970 0.020 -CN1 FE2 O2U single 1.970 0.020 1.970 0.020 -CN1 O3A FE3 single 1.970 0.020 1.970 0.020 -CN1 O3B FE3 single 1.970 0.020 1.970 0.020 -CN1 FE3 O3U single 1.870 0.020 1.870 0.020 -CN1 FE3 O23 single 2.040 0.020 2.040 0.020 -CN1 O13 FE3 single 1.870 0.020 1.870 0.020 -CN1 H3A O3A single 0.970 0.012 0.967 0.020 -CN1 H3B O3B single 0.970 0.012 0.967 0.020 -CN1 O3U O23 single 1.174 0.020 1.174 0.020 -CN1 H12 O12 single 0.970 0.012 0.967 0.020 -CN1 H1A O1A single 0.970 0.012 0.967 0.020 -CN1 H1B O1B single 0.970 0.012 0.967 0.020 -CN1 H1U O1U single 0.970 0.012 0.967 0.020 -CN1 H2A O2A single 0.970 0.012 0.967 0.020 -CN1 H2B O2B single 0.970 0.012 0.967 0.020 -CN1 H2U O2U single 0.970 0.012 0.967 0.020 +CN1 FE1 O13 SINGLE n 2.07 0.15 2.07 0.15 +CN1 FE1 O12 SINGLE n 2.07 0.15 2.07 0.15 +CN1 FE1 O1A SINGLE n 1.84 0.04 1.84 0.04 +CN1 FE1 O1B SINGLE n 2.07 0.15 2.07 0.15 +CN1 FE1 O1U SINGLE n 2.07 0.15 2.07 0.15 +CN1 FE2 O23 SINGLE n 1.73 0.06 1.73 0.06 +CN1 FE2 O2A SINGLE n 1.73 0.06 1.73 0.06 +CN1 FE2 O2B SINGLE n 1.73 0.06 1.73 0.06 +CN1 FE2 O2U SINGLE n 1.73 0.06 1.73 0.06 +CN1 FE3 O3A SINGLE n 1.84 0.04 1.84 0.04 +CN1 FE3 O3B SINGLE n 2.07 0.15 2.07 0.15 +CN1 FE3 O3U SINGLE n 2.07 0.15 2.07 0.15 +CN1 FE3 O23 SINGLE n 2.07 0.15 2.07 0.15 +CN1 FE3 O13 SINGLE n 2.07 0.15 2.07 0.15 +CN1 O3U O23 SINGLE n 1.477 0.0200 1.477 0.0200 +CN1 O3A H3A SINGLE n 0.972 0.0180 0.866 0.0200 +CN1 O3B H3B SINGLE n 0.972 0.0180 0.866 0.0200 +CN1 O12 H12 SINGLE n 0.972 0.0180 0.866 0.0200 +CN1 O1A H1A SINGLE n 0.972 0.0180 0.866 0.0200 +CN1 O1B H1B SINGLE n 0.972 0.0180 0.866 0.0200 +CN1 O1U H1U SINGLE n 0.972 0.0180 0.866 0.0200 +CN1 O2A H2A SINGLE n 0.972 0.0180 0.866 0.0200 +CN1 O2B H2B SINGLE n 0.972 0.0180 0.866 0.0200 +CN1 O2U H2U SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -117,84 +145,52 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CN1 H2U O2U FE2 120.000 3.000 -CN1 O2U FE2 O2A 180.000 3.000 -CN1 O2U FE2 O2B 90.000 3.000 -CN1 O2U FE2 O23 90.000 3.000 -CN1 O2A FE2 O2B 90.000 3.000 -CN1 O2A FE2 O23 90.000 3.000 -CN1 O2B FE2 O23 180.000 3.000 -CN1 FE2 O2A H2A 120.000 3.000 -CN1 FE2 O2B H2B 120.000 3.000 -CN1 FE2 O23 O3U 120.000 3.000 -CN1 FE2 O23 FE3 120.000 3.000 -CN1 O3U O23 FE3 64.725 3.000 -CN1 O23 O3U FE3 80.658 3.000 -CN1 O23 FE3 O3A 90.000 3.000 -CN1 O23 FE3 O3B 90.000 3.000 -CN1 O23 FE3 O13 90.000 3.000 -CN1 O23 FE3 O3U 34.618 3.000 -CN1 O3A FE3 O3B 90.000 3.000 -CN1 O3A FE3 O13 90.000 3.000 -CN1 O3B FE3 O13 90.000 3.000 -CN1 O3A FE3 O3U 90.000 3.000 -CN1 O3B FE3 O3U 90.000 3.000 -CN1 O13 FE3 O3U 90.000 3.000 -CN1 FE3 O3A H3A 120.000 3.000 -CN1 FE3 O3B H3B 120.000 3.000 -CN1 FE3 O13 FE1 120.000 3.000 -CN1 O13 FE1 O1U 90.000 3.000 -CN1 O13 FE1 O1A 90.000 3.000 -CN1 O13 FE1 O1B 90.000 3.000 -CN1 O13 FE1 O12 180.000 3.000 -CN1 O1U FE1 O1A 120.000 3.000 -CN1 O1U FE1 O1B 120.000 3.000 -CN1 O1A FE1 O1B 120.000 3.000 -CN1 O1U FE1 O12 90.000 3.000 -CN1 O1A FE1 O12 90.000 3.000 -CN1 O1B FE1 O12 90.000 3.000 -CN1 FE1 O1U H1U 120.000 3.000 -CN1 FE1 O1A H1A 120.000 3.000 -CN1 FE1 O1B H1B 120.000 3.000 -CN1 FE1 O12 H12 120.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -CN1 var_1 H2U O2U FE2 O2B 0.000 20.000 1 -CN1 var_2 H2A O2A FE2 O2B 0.000 20.000 1 -CN1 var_3 H2B O2B FE2 O2U 0.000 20.000 1 -CN1 var_4 O3U O23 FE2 O2U 0.000 20.000 1 -CN1 var_5 FE2 O23 O3U FE3 -179.990 20.000 1 -CN1 var_6 FE2 O23 FE3 O13 44.106 20.000 1 -CN1 var_7 O23 FE3 O3A H3A -89.925 20.000 1 -CN1 var_8 O23 FE3 O3B H3B -164.244 20.000 1 -CN1 var_9 O23 FE3 O13 FE1 130.589 20.000 1 -CN1 var_10 FE3 O13 FE1 O1A 0.000 20.000 1 -CN1 var_11 H1U O1U FE1 O13 0.000 20.000 1 -CN1 var_12 H1A O1A FE1 O13 0.000 20.000 1 -CN1 var_13 H1B O1B FE1 O13 0.000 20.000 1 -CN1 var_14 H12 O12 FE1 O1A 0.000 20.000 1 +CN1 FE1 O13 FE3 109.47 5.0 +CN1 FE1 O12 H12 109.47 5.0 +CN1 FE1 O1A H1A 109.47 5.0 +CN1 FE1 O1B H1B 109.47 5.0 +CN1 FE1 O1U H1U 109.47 5.0 +CN1 FE2 O23 FE3 109.47 5.0 +CN1 FE2 O23 O3U 109.47 5.0 +CN1 FE2 O2A H2A 109.47 5.0 +CN1 FE2 O2B H2B 109.47 5.0 +CN1 FE2 O2U H2U 109.47 5.0 +CN1 FE3 O3A H3A 109.47 5.0 +CN1 FE3 O3B H3B 109.47 5.0 +CN1 O13 FE1 O12 86.84 6.19 +CN1 O13 FE1 O1A 100.21 12.24 +CN1 O13 FE1 O1B 153.67 13.35 +CN1 O13 FE1 O1U 86.84 6.19 +CN1 O12 FE1 O1A 100.21 12.24 +CN1 O12 FE1 O1B 86.84 6.19 +CN1 O12 FE1 O1U 153.67 13.35 +CN1 O1A FE1 O1B 100.21 12.24 +CN1 O1A FE1 O1U 100.21 12.24 +CN1 O1B FE1 O1U 86.84 6.19 +CN1 O23 FE2 O2A 109.24 6.04 +CN1 O23 FE2 O2B 109.24 6.04 +CN1 O23 FE2 O2U 109.24 6.04 +CN1 O2A FE2 O2B 109.24 6.04 +CN1 O2A FE2 O2U 109.24 6.04 +CN1 O2B FE2 O2U 109.24 6.04 +CN1 O3A FE3 O3B 100.21 12.24 +CN1 O3A FE3 O3U 100.21 12.24 +CN1 O3A FE3 O23 100.21 12.24 +CN1 O3A FE3 O13 100.21 12.24 +CN1 O3B FE3 O3U 86.84 6.19 +CN1 O3B FE3 O23 153.67 13.35 +CN1 O3B FE3 O13 86.84 6.19 +CN1 O3U FE3 O23 86.84 6.19 +CN1 O3U FE3 O13 153.67 13.35 +CN1 O23 FE3 O13 86.84 6.19 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -CN1 chir_01 FE1 O13 O12 O1A cross3 O1U O1B . . . -CN1 chir_02 FE2 O2U O2A O2B cross2 . . . . . +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CN1 acedrg 311 'dictionary generator' +CN1 'acedrg_database' 12 'data source' +CN1 rdkit 2019.09.1 'Chemoinformatics tool' +CN1 servalcat 0.4.93 'optimization tool' +CN1 metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CNB.cif b/c/CNB.cif index 58dfff028..58ee6fbfe 100644 --- a/c/CNB.cif +++ b/c/CNB.cif @@ -7,40 +7,41 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CNB CNB 'OXO-IRON CLUSTER 1 ' NON-POLYMER 22 14 . +CNB CNB "OXO-IRON CLUSTER 1" NON-POLYMER 19 11 . data_comp_CNB loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CNB O2U O OH1 0.000 0.000 0.000 0.000 -CNB H2U H H 0.000 0.302 -0.806 -0.392 -CNB FE2 FE FE 0.000 -1.292 0.903 -0.846 -CNB O2A O OH1 0.000 -1.320 -0.349 -2.125 -CNB H2A H H 0.000 -1.128 -0.077 -3.010 -CNB O2B O OH1 0.000 -0.868 2.135 -2.074 -CNB H2B H H 0.000 -0.777 1.849 -2.971 -CNB O12 O O2 0.000 -1.234 2.156 0.418 -CNB FE1 FE FE 0.000 -1.063 1.343 1.994 -CNB O1B O OH1 0.000 0.710 1.570 1.910 -CNB H1B H H 0.000 1.061 2.008 1.149 -CNB O1A O OH1 0.000 -0.895 0.692 3.653 -CNB H1A H H 0.000 -0.024 0.640 4.018 -CNB O23 O O2 0.000 -3.002 0.559 -0.485 -CNB FE3 FE FE 0.000 -3.064 -0.465 0.972 -CNB O13 O O2 0.000 -2.800 0.947 2.025 -CNB O3U O OH1 0.000 -4.730 -0.961 0.542 -CNB H3U H H 0.000 -5.106 -0.600 -0.247 -CNB O3B O OH1 0.000 -3.132 -1.518 2.417 -CNB H3B H H 0.000 -3.025 -1.110 3.264 -CNB O3A O OH1 0.000 -1.665 -1.400 0.364 -CNB H3A H H 0.000 -1.296 -1.146 -0.468 +CNB FE1 FE1 FE FE 6.00 13.009 51.187 -14.941 +CNB FE2 FE2 FE FE 7.00 10.229 51.484 -13.130 +CNB FE3 FE3 FE FE 7.00 12.923 53.283 -12.353 +CNB O3A O3A O O -1 13.041 55.314 -12.504 +CNB O3B O3B O O -1 14.917 53.197 -11.932 +CNB O3U O3U O O -1 12.510 53.454 -10.363 +CNB O23 O23 O O -2 10.929 53.367 -12.774 +CNB O13 O13 O O -2 13.336 53.110 -14.343 +CNB O12 O12 O O -2 11.003 51.552 -15.016 +CNB O1A O1A O O -1 13.187 51.762 -16.890 +CNB O1B O1B O O -1 12.683 49.264 -15.538 +CNB O2A O2A O O -1 8.476 52.266 -13.822 +CNB O2B O2B O O -1 9.454 51.416 -11.244 +CNB O2U O2U O O -1 9.529 49.601 -13.485 +CNB H3A H3A H H 0 12.243 55.647 -12.542 +CNB H3B H3B H H 0 15.028 53.025 -11.090 +CNB H3U H3U H H 0 11.652 53.467 -10.246 +CNB H1A H1A H H 0 12.399 51.862 -17.235 +CNB H1B H1B H H 0 11.831 49.118 -15.588 +CNB H2A H2A H H 0 7.810 51.837 -13.471 +CNB H2B H2B H H 0 8.607 51.245 -11.286 +CNB H2U H2U H H 0 8.666 49.596 -13.415 loop_ _chem_comp_tree.comp_id @@ -49,60 +50,85 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type CNB O2U n/a FE2 START -CNB H2U O2U . . +CNB H2U O2U . . CNB FE2 O2U O23 . CNB O2A FE2 H2A . -CNB H2A O2A . . +CNB H2A O2A . . CNB O2B FE2 H2B . -CNB H2B O2B . . +CNB H2B O2B . . CNB O12 FE2 FE1 . CNB FE1 O12 O1A . CNB O1B FE1 H1B . -CNB H1B O1B . . +CNB H1B O1B . . CNB O1A FE1 H1A . -CNB H1A O1A . . +CNB H1A O1A . . CNB O23 FE2 FE3 . CNB FE3 O23 O3A . -CNB O13 FE3 . . +CNB O13 FE3 . . CNB O3U FE3 H3U . -CNB H3U O3U . . +CNB H3U O3U . . CNB O3B FE3 H3B . -CNB H3B O3B . . +CNB H3B O3B . . CNB O3A FE3 H3A . -CNB H3A O3A . END -CNB FE1 O13 . ADD +CNB H3A O3A . END +CNB FE1 O13 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CNB O3A O(H) +CNB O3B O(H) +CNB O3U O(H) +CNB O23 O +CNB O13 O +CNB O12 O +CNB O1A O(H) +CNB O1B O(H) +CNB O2A O(H) +CNB O2B O(H) +CNB O2U O(H) +CNB H3A H(O) +CNB H3B H(O) +CNB H3U H(O) +CNB H1A H(O) +CNB H1B H(O) +CNB H2A H(O) +CNB H2B H(O) +CNB H2U H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CNB FE1 O13 single 1.870 0.020 1.870 0.020 -CNB FE1 O12 single 1.870 0.020 1.870 0.020 -CNB O1A FE1 single 1.970 0.020 1.970 0.020 -CNB O1B FE1 single 1.970 0.020 1.970 0.020 -CNB O23 FE2 single 1.870 0.020 1.870 0.020 -CNB O12 FE2 single 1.870 0.020 1.870 0.020 -CNB O2A FE2 single 1.970 0.020 1.970 0.020 -CNB O2B FE2 single 1.970 0.020 1.970 0.020 -CNB FE2 O2U single 1.970 0.020 1.970 0.020 -CNB O3A FE3 single 1.970 0.020 1.970 0.020 -CNB O3B FE3 single 1.970 0.020 1.970 0.020 -CNB O3U FE3 single 1.970 0.020 1.970 0.020 -CNB FE3 O23 single 1.870 0.020 1.870 0.020 -CNB O13 FE3 single 1.870 0.020 1.870 0.020 -CNB H3A O3A single 0.970 0.012 0.967 0.020 -CNB H3B O3B single 0.970 0.012 0.967 0.020 -CNB H3U O3U single 0.970 0.012 0.967 0.020 -CNB H1A O1A single 0.970 0.012 0.967 0.020 -CNB H1B O1B single 0.970 0.012 0.967 0.020 -CNB H2A O2A single 0.970 0.012 0.967 0.020 -CNB H2B O2B single 0.970 0.012 0.967 0.020 -CNB H2U O2U single 0.970 0.012 0.967 0.020 +CNB FE1 O13 SINGLE n 2.04 0.08 2.04 0.08 +CNB FE1 O12 SINGLE n 2.04 0.08 2.04 0.08 +CNB FE1 O1A SINGLE n 2.04 0.08 2.04 0.08 +CNB FE1 O1B SINGLE n 2.04 0.08 2.04 0.08 +CNB FE2 O23 SINGLE n 2.04 0.08 2.04 0.08 +CNB FE2 O12 SINGLE n 2.04 0.08 2.04 0.08 +CNB FE2 O2A SINGLE n 2.04 0.08 2.04 0.08 +CNB FE2 O2B SINGLE n 2.04 0.08 2.04 0.08 +CNB FE2 O2U SINGLE n 2.04 0.08 2.04 0.08 +CNB FE3 O3A SINGLE n 2.04 0.08 2.04 0.08 +CNB FE3 O3B SINGLE n 2.04 0.08 2.04 0.08 +CNB FE3 O3U SINGLE n 2.04 0.08 2.04 0.08 +CNB FE3 O23 SINGLE n 2.04 0.08 2.04 0.08 +CNB FE3 O13 SINGLE n 2.04 0.08 2.04 0.08 +CNB O3A H3A SINGLE n 0.972 0.0180 0.866 0.0200 +CNB O3B H3B SINGLE n 0.972 0.0180 0.866 0.0200 +CNB O3U H3U SINGLE n 0.972 0.0180 0.866 0.0200 +CNB O1A H1A SINGLE n 0.972 0.0180 0.866 0.0200 +CNB O1B H1B SINGLE n 0.972 0.0180 0.866 0.0200 +CNB O2A H2A SINGLE n 0.972 0.0180 0.866 0.0200 +CNB O2B H2B SINGLE n 0.972 0.0180 0.866 0.0200 +CNB O2U H2U SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -111,82 +137,51 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CNB H2U O2U FE2 120.000 3.000 -CNB O2U FE2 O2A 90.000 3.000 -CNB O2U FE2 O2B 120.000 3.000 -CNB O2U FE2 O12 90.000 3.000 -CNB O2U FE2 O23 120.000 3.000 -CNB O2A FE2 O2B 90.000 3.000 -CNB O2A FE2 O12 180.000 3.000 -CNB O2B FE2 O12 90.000 3.000 -CNB O2A FE2 O23 90.000 3.000 -CNB O2B FE2 O23 120.000 3.000 -CNB O12 FE2 O23 90.000 3.000 -CNB FE2 O2A H2A 120.000 3.000 -CNB FE2 O2B H2B 120.000 3.000 -CNB FE2 O12 FE1 120.000 3.000 -CNB O12 FE1 O1B 90.000 3.000 -CNB O12 FE1 O1A 180.000 3.000 -CNB O12 FE1 O13 90.000 3.000 -CNB O1B FE1 O1A 90.000 3.000 -CNB O1B FE1 O13 180.000 3.000 -CNB O1A FE1 O13 90.000 3.000 -CNB FE1 O1B H1B 120.000 3.000 -CNB FE1 O1A H1A 120.000 3.000 -CNB FE2 O23 FE3 120.000 3.000 -CNB O23 FE3 O13 90.000 3.000 -CNB O23 FE3 O3U 90.000 3.000 -CNB O23 FE3 O3B 180.000 3.000 -CNB O23 FE3 O3A 90.000 3.000 -CNB O13 FE3 O3U 120.000 3.000 -CNB O13 FE3 O3B 90.000 3.000 -CNB O3U FE3 O3B 90.000 3.000 -CNB O13 FE3 O3A 120.000 3.000 -CNB O3U FE3 O3A 120.000 3.000 -CNB O3B FE3 O3A 90.000 3.000 -CNB FE3 O13 FE1 120.000 3.000 -CNB FE3 O3U H3U 120.000 3.000 -CNB FE3 O3B H3B 120.000 3.000 -CNB FE3 O3A H3A 120.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -CNB var_1 H2U O2U FE2 O2A 0.000 20.000 1 -CNB var_2 H2A O2A FE2 O2B 0.000 20.000 1 -CNB var_3 H2B O2B FE2 O2A 0.000 20.000 1 -CNB var_4 FE1 O12 FE2 O23 0.000 20.000 1 -CNB var_5 FE2 O12 FE1 O13 0.000 20.000 1 -CNB var_6 FE3 O13 FE1 O12 0.000 20.000 1 -CNB var_7 H1B O1B FE1 O12 0.000 20.000 1 -CNB var_8 H1A O1A FE1 O1B 0.000 20.000 1 -CNB var_9 FE3 O23 FE2 O12 0.000 20.000 1 -CNB var_10 FE2 O23 FE3 O13 0.000 20.000 1 -CNB var_11 FE1 O13 FE3 O23 0.000 20.000 1 -CNB var_12 H3U O3U FE3 O23 0.000 20.000 1 -CNB var_13 H3B O3B FE3 O13 0.000 20.000 1 -CNB var_14 H3A O3A FE3 O23 0.000 20.000 1 +CNB FE1 O13 FE3 109.47 5.0 +CNB FE1 O12 FE2 109.47 5.0 +CNB FE1 O1A H1A 109.47 5.0 +CNB FE1 O1B H1B 109.47 5.0 +CNB FE2 O23 FE3 109.47 5.0 +CNB FE2 O2A H2A 109.47 5.0 +CNB FE2 O2B H2B 109.47 5.0 +CNB FE2 O2U H2U 109.47 5.0 +CNB FE3 O3A H3A 109.47 5.0 +CNB FE3 O3B H3B 109.47 5.0 +CNB FE3 O3U H3U 109.47 5.0 +CNB O1A FE1 O1B 90.02 6.12 +CNB O1A FE1 O12 90.02 6.12 +CNB O1A FE1 O13 90.02 6.12 +CNB O1B FE1 O12 90.02 6.12 +CNB O1B FE1 O13 180.0 10.18 +CNB O12 FE1 O13 90.02 6.12 +CNB O2U FE2 O12 90.02 6.12 +CNB O2U FE2 O2A 90.02 6.12 +CNB O2U FE2 O2B 90.02 6.12 +CNB O2U FE2 O23 180.0 10.18 +CNB O12 FE2 O2A 90.02 6.12 +CNB O12 FE2 O2B 180.0 10.18 +CNB O12 FE2 O23 90.02 6.12 +CNB O2A FE2 O2B 90.02 6.12 +CNB O2A FE2 O23 90.02 6.12 +CNB O2B FE2 O23 90.02 6.12 +CNB O3A FE3 O3B 90.02 6.12 +CNB O3A FE3 O3U 90.02 6.12 +CNB O3A FE3 O23 90.02 6.12 +CNB O3A FE3 O13 90.02 6.12 +CNB O3B FE3 O3U 90.02 6.12 +CNB O3B FE3 O23 180.0 10.18 +CNB O3B FE3 O13 90.02 6.12 +CNB O3U FE3 O23 90.02 6.12 +CNB O3U FE3 O13 180.0 10.18 +CNB O23 FE3 O13 90.02 6.12 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -CNB chir_01 FE1 O12 O1A O1B cross2 . . . . . -CNB chir_02 FE2 O2A O12 O2B cross3 O2U O23 . . . -CNB chir_03 FE3 O23 O3B O13 cross3 O3A O3U . . . +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CNB acedrg 311 'dictionary generator' +CNB 'acedrg_database' 12 'data source' +CNB rdkit 2019.09.1 'Chemoinformatics tool' +CNB servalcat 0.4.93 'optimization tool' +CNB metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CNC.cif b/c/CNC.cif index 304b857cd..13c711ea8 100644 --- a/c/CNC.cif +++ b/c/CNC.cif @@ -7,198 +7,200 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CNC CNC 'CO-CYANOCOBALAMIN ' NON-POLYMER 180 93 . +CNC CNC CYANOCOBALAMIN NON-POLYMER 180 92 . data_comp_CNC loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CNC N1A N NS 0.000 -0.134 -0.225 -0.125 -CNC C1A C CSP 0.000 -0.470 0.173 0.882 -CNC CO CO CO 2.000 -0.947 0.736 2.441 -CNC N24 N N -1.000 -1.641 2.335 1.804 -CNC C19 C C 0.000 -3.013 2.399 1.655 -CNC C1 C CT 0.000 -3.799 1.344 2.422 -CNC C20 C CH3 0.000 -3.837 1.801 3.873 -CNC H203 H H 0.000 -4.664 2.446 4.018 -CNC H202 H H 0.000 -3.932 0.957 4.506 -CNC H201 H H 0.000 -2.942 2.316 4.104 -CNC C18 C CH1 0.000 -3.413 3.674 0.948 -CNC H18 H H 0.000 -3.990 4.319 1.624 -CNC C60 C CH2 0.000 -4.187 3.414 -0.311 -CNC H601 H H 0.000 -3.968 4.276 -0.945 -CNC H602 H H 0.000 -5.232 3.451 0.002 -CNC C61 C C 0.000 -3.937 2.142 -1.085 -CNC N62 N NH2 0.000 -4.307 2.133 -2.397 -CNC H622 H H 0.000 -4.731 2.954 -2.820 -CNC H621 H H 0.000 -4.164 1.306 -2.969 -CNC O63 O O 0.000 -2.964 1.419 -0.859 -CNC C17 C CT 0.000 -2.036 4.322 0.627 -CNC C54 C CH3 0.000 -1.613 3.860 -0.764 -CNC H543 H H 0.000 -1.152 2.909 -0.695 -CNC H542 H H 0.000 -2.466 3.794 -1.389 -CNC H541 H H 0.000 -0.928 4.555 -1.174 -CNC C16 C C 0.000 -1.061 3.552 1.516 -CNC C15 C C 0.000 0.133 3.776 1.959 -CNC C53 C CH3 0.000 0.983 4.890 1.504 -CNC H533 H H 0.000 1.997 4.595 1.552 -CNC H532 H H 0.000 0.728 5.136 0.508 -CNC H531 H H 0.000 0.824 5.726 2.131 -CNC C14 C C 0.000 0.584 2.853 3.000 -CNC N23 N N 0.000 0.640 1.534 2.883 -CNC C13 C CH1 0.000 1.391 3.430 4.199 -CNC H13 H H 0.000 2.363 3.754 3.801 -CNC C48 C CH2 0.000 0.848 4.583 5.029 -CNC H481 H H 0.000 -0.019 4.211 5.577 -CNC H482 H H 0.000 0.531 5.364 4.334 -CNC C49 C CH2 0.000 1.870 5.160 6.017 -CNC H491 H H 0.000 2.874 4.997 5.618 -CNC H492 H H 0.000 1.769 4.638 6.970 -CNC C50 C C 0.000 1.642 6.644 6.225 -CNC N52 N NH2 0.000 2.626 7.310 6.878 -CNC H522 H H 0.000 3.454 6.819 7.197 -CNC H521 H H 0.000 2.543 8.306 7.053 -CNC O51 O O 0.000 0.572 7.202 6.029 -CNC C12 C CT 0.000 1.663 2.290 5.142 -CNC C46 C CH3 0.000 0.904 2.488 6.461 -CNC H463 H H 0.000 1.371 3.251 7.029 -CNC H462 H H 0.000 -0.098 2.766 6.255 -CNC H461 H H 0.000 0.911 1.584 7.014 -CNC C47 C CH3 0.000 3.137 1.994 5.399 -CNC H473 H H 0.000 3.574 2.804 5.921 -CNC H472 H H 0.000 3.224 1.112 5.979 -CNC H471 H H 0.000 3.636 1.859 4.475 -CNC C11 C C 0.000 1.011 1.247 4.189 -CNC C10 C C1 0.000 1.001 0.016 4.603 -CNC H10 H H 0.000 1.772 -0.267 5.300 -CNC C9 C C 0.000 0.066 -1.004 4.226 -CNC N22 N N 0.000 -0.641 -0.841 3.204 -CNC C8 C CH1 0.000 0.435 -2.482 4.460 -CNC H8 H H 0.000 1.476 -2.647 4.146 -CNC C41 C CH2 0.000 0.294 -2.850 5.910 -CNC H411 H H 0.000 -0.029 -3.891 5.974 -CNC H412 H H 0.000 -0.466 -2.206 6.358 -CNC C42 C CH2 0.000 1.602 -2.679 6.651 -CNC H421 H H 0.000 1.951 -1.644 6.641 -CNC H422 H H 0.000 2.387 -3.330 6.261 -CNC C43 C C 0.000 1.267 -3.084 8.067 -CNC N45 N NH2 0.000 1.985 -2.472 9.030 -CNC H452 H H 0.000 2.694 -1.790 8.784 -CNC H451 H H 0.000 1.821 -2.688 10.006 -CNC O44 O O 0.000 0.231 -3.649 8.405 -CNC C7 C CT 0.000 -0.502 -3.213 3.493 -CNC C36 C CH3 0.000 -1.283 -4.361 4.085 -CNC H363 H H 0.000 -0.631 -4.974 4.648 -CNC H362 H H 0.000 -2.044 -3.979 4.713 -CNC H361 H H 0.000 -1.718 -4.927 3.304 -CNC C37 C CH2 0.000 0.382 -3.503 2.279 -CNC H371 H H 0.000 1.085 -2.673 2.188 -CNC H372 H H 0.000 -0.272 -3.522 1.404 -CNC C38 C C 0.000 1.137 -4.791 2.367 -CNC N40 N NH2 0.000 1.543 -5.281 1.191 -CNC H402 H H 0.000 1.333 -4.785 0.336 -CNC H401 H H 0.000 2.061 -6.148 1.155 -CNC O39 O O 0.000 1.737 -5.140 3.378 -CNC C6 C C 0.000 -1.354 -2.011 2.990 -CNC C5 C C 0.000 -2.671 -2.155 2.897 -CNC C35 C CH3 0.000 -3.267 -3.418 2.351 -CNC H353 H H 0.000 -4.206 -3.204 1.912 -CNC H352 H H 0.000 -2.619 -3.826 1.619 -CNC H351 H H 0.000 -3.395 -4.116 3.138 -CNC C4 C C 0.000 -3.365 -0.894 2.859 -CNC C3 C CH1 0.000 -4.912 -0.729 2.755 -CNC H3 H H 0.000 -5.249 -1.470 2.017 -CNC C30 C CH2 0.000 -5.756 -0.941 3.968 -CNC H301 H H 0.000 -6.678 -0.371 3.834 -CNC H302 H H 0.000 -5.207 -0.547 4.826 -CNC C31 C CH2 0.000 -6.090 -2.387 4.206 -CNC H311 H H 0.000 -5.231 -3.055 4.113 -CNC H312 H H 0.000 -6.905 -2.756 3.581 -CNC C32 C C 0.000 -6.537 -2.340 5.642 -CNC N33 N NH2 0.000 -6.207 -3.408 6.399 -CNC H332 H H 0.000 -5.689 -4.180 5.995 -CNC H331 H H 0.000 -6.475 -3.446 7.375 -CNC O34 O O 0.000 -6.788 -1.303 6.247 -CNC C2 C CT 0.000 -5.141 0.655 2.108 -CNC C26 C CH2 0.000 -4.913 0.173 0.701 -CNC H261 H H 0.000 -4.013 -0.442 0.775 -CNC H262 H H 0.000 -4.686 1.084 0.143 -CNC C27 C C 0.000 -5.984 -0.593 -0.007 -CNC N29 N NH2 0.000 -5.984 -0.436 -1.339 -CNC H292 H H 0.000 -5.297 0.160 -1.782 -CNC H291 H H 0.000 -6.672 -0.914 -1.908 -CNC O28 O O 0.000 -6.976 -1.059 0.528 -CNC C25 C CH3 0.000 -6.417 1.436 2.322 -CNC H253 H H 0.000 -7.192 1.006 1.744 -CNC H252 H H 0.000 -6.679 1.405 3.346 -CNC H251 H H 0.000 -6.267 2.440 2.024 -CNC N21 N N 0.000 -2.738 0.166 2.364 -CNC C55 C CH2 0.000 -2.020 5.795 0.786 -CNC H551 H H 0.000 -1.033 6.185 0.528 -CNC H552 H H 0.000 -2.256 6.059 1.819 -CNC C56 C CH2 0.000 -3.053 6.391 -0.133 -CNC H561 H H 0.000 -4.071 6.171 0.194 -CNC H562 H H 0.000 -2.924 6.060 -1.166 -CNC C57 C C 0.000 -2.808 7.859 -0.047 -CNC O58 O O 0.000 -1.976 8.350 0.703 -CNC N59 N NH1 0.000 -3.667 8.557 -0.788 -CNC H59 H H 0.000 -4.373 8.099 -1.346 -CNC C1P C CH2 0.000 -3.547 9.990 -0.760 -CNC H1P1 H H 0.000 -2.517 10.220 -1.042 -CNC H1P2 H H 0.000 -3.716 10.295 0.275 -CNC C2P C CH1 0.000 -4.499 10.734 -1.669 -CNC H2P H H 0.000 -5.502 10.310 -1.517 -CNC C3P C CH3 0.000 -4.541 12.184 -1.203 -CNC H3P3 H H 0.000 -4.880 12.223 -0.201 -CNC H3P2 H H 0.000 -3.569 12.602 -1.264 -CNC H3P1 H H 0.000 -5.201 12.735 -1.821 -CNC O3 O O2 0.000 -4.175 10.604 -3.104 -CNC P P P 0.000 -5.483 9.964 -3.786 -CNC O4 O OP -0.500 -5.674 8.609 -3.125 -CNC O5 O OP -0.500 -6.597 10.955 -3.464 -CNC O2 O O2 0.000 -5.701 9.702 -5.355 -CNC C3R C CH1 0.000 -7.145 9.379 -5.510 -CNC H3R H H 0.000 -7.659 9.551 -4.554 -CNC C4R C CH1 0.000 -7.391 7.946 -5.961 -CNC H4R H H 0.000 -6.391 7.597 -6.254 -CNC C5R C CH2 0.000 -7.899 6.832 -5.049 -CNC H5R1 H H 0.000 -8.951 6.959 -4.785 -CNC H5R2 H H 0.000 -7.305 6.738 -4.138 -CNC O8R O OH1 0.000 -7.743 5.639 -5.854 -CNC HOR8 H H 0.000 -8.044 4.866 -5.354 -CNC O6R O O2 0.000 -8.101 8.029 -7.224 -CNC C1R C CH1 0.000 -8.054 9.366 -7.804 -CNC H1R H H 0.000 -9.041 9.609 -8.223 -CNC C2R C CH1 0.000 -7.797 10.251 -6.601 -CNC H2R H H 0.000 -8.763 10.617 -6.224 -CNC O7R O OH1 0.000 -6.943 11.372 -6.823 -CNC HOR7 H H 0.000 -7.370 11.984 -7.437 -CNC N1B N NR5 0.000 -7.025 9.528 -8.863 -CNC C2B C CR15 0.000 -5.988 8.683 -8.879 -CNC H2B H H 0.000 -5.985 7.727 -8.369 -CNC N3B N NRD5 0.000 -4.947 9.147 -9.596 -CNC C9B C CR56 0.000 -5.305 10.297 -10.147 -CNC C4B C CR16 0.000 -4.649 11.117 -11.048 -CNC H4B H H 0.000 -3.673 10.861 -11.442 -CNC C5B C CR6 0.000 -5.298 12.279 -11.422 -CNC C5M C CH3 0.000 -4.701 13.142 -12.481 -CNC HM53 H H 0.000 -4.970 14.150 -12.303 -CNC HM52 H H 0.000 -3.648 13.045 -12.460 -CNC HM51 H H 0.000 -5.067 12.839 -13.426 -CNC C6B C CR6 0.000 -6.486 12.672 -10.642 -CNC C6M C CH3 0.000 -7.396 13.777 -11.072 -CNC HM63 H H 0.000 -7.824 14.231 -10.218 -CNC HM62 H H 0.000 -6.841 14.495 -11.617 -CNC HM61 H H 0.000 -8.162 13.380 -11.685 -CNC C7B C CR16 0.000 -7.016 11.911 -9.619 -CNC H7B H H 0.000 -7.783 12.316 -8.971 -CNC C8B C CR56 0.000 -6.556 10.642 -9.440 +CNC CO CO CO CO 2.00 5.835 36.230 84.903 +CNC N21 N21 N NRD5 1 7.600 35.535 85.098 +CNC N22 N22 N NRD5 1 6.513 37.459 83.557 +CNC N23 N23 N NRD5 1 4.112 37.109 85.013 +CNC N24 N24 N NRD5 -1 5.271 34.989 86.247 +CNC C1 C1 C CT 0 7.755 34.719 86.333 +CNC C20 C20 C CH3 0 7.847 35.822 87.403 +CNC C2 C2 C CT 0 9.093 33.870 85.912 +CNC C25 C25 C CH3 0 9.921 33.404 87.131 +CNC C26 C26 C CH2 0 8.818 32.594 85.014 +CNC C27 C27 C C 0 9.983 31.833 84.385 +CNC O28 O28 O O 0 10.315 32.093 83.222 +CNC N29 N29 N NH2 0 10.575 30.850 85.061 +CNC C3 C3 C CH1 0 9.832 34.920 84.991 +CNC C30 C30 C CH2 0 10.876 35.955 85.529 +CNC C31 C31 C CH2 0 12.353 35.757 85.145 +CNC C32 C32 C C 0 13.225 35.136 86.221 +CNC O34 O34 O O 0 13.279 33.906 86.329 +CNC N33 N33 N NH2 0 13.921 35.940 87.017 +CNC C4 C4 C CR5 0 8.652 35.627 84.311 +CNC C5 C5 C C 0 8.650 36.309 83.073 +CNC C35 C35 C CH3 0 9.781 35.985 82.093 +CNC C6 C6 C CR5 0 7.669 37.316 82.757 +CNC C7 C7 C CT 0 7.591 38.340 81.585 +CNC C36 C36 C CH3 0 8.939 38.944 81.119 +CNC C37 C37 C CH2 0 6.820 37.756 80.337 +CNC C38 C38 C C 0 7.258 36.423 79.757 +CNC O39 O39 O O 0 6.766 35.384 80.211 +CNC N40 N40 N NH2 0 8.160 36.396 78.777 +CNC C8 C8 C CH1 0 6.655 39.433 82.211 +CNC C41 C41 C CH2 0 7.219 40.590 83.090 +CNC C42 C42 C CH2 0 6.424 41.903 83.012 +CNC C43 C43 C C 0 6.826 42.937 84.047 +CNC O44 O44 O O 0 6.406 42.832 85.205 +CNC N45 N45 N NH2 0 7.618 43.938 83.680 +CNC C9 C9 C CR5 0 5.817 38.528 83.096 +CNC C10 C10 C C1 0 4.521 38.828 83.379 +CNC C11 C11 C CR5 0 3.692 38.174 84.251 +CNC C12 C12 C CT 0 2.199 38.474 84.415 +CNC C46 C46 C CH3 0 1.383 37.637 83.404 +CNC C47 C47 C CH3 0 1.823 39.964 84.212 +CNC C13 C13 C CH1 0 2.076 37.969 85.880 +CNC C48 C48 C CH2 0 2.374 38.860 87.122 +CNC C49 C49 C CH2 0 1.151 39.410 87.877 +CNC C50 C50 C C 0 1.351 40.789 88.476 +CNC O51 O51 O O 0 1.807 40.900 89.620 +CNC N52 N52 N NH2 0 1.022 41.848 87.746 +CNC C14 C14 C CR5 0 3.074 36.799 85.890 +CNC C15 C15 C C 0 3.019 35.619 86.696 +CNC C53 C53 C CH3 0 1.694 35.322 87.409 +CNC C16 C16 C CR5 0 4.151 34.740 86.895 +CNC C17 C17 C CT 0 4.364 33.470 87.771 +CNC C54 C54 C CH3 0 3.580 32.301 87.102 +CNC C55 C55 C CH2 0 3.892 33.602 89.257 +CNC C56 C56 C CH2 0 4.280 34.864 90.052 +CNC C57 C57 C C 0 3.438 35.074 91.292 +CNC O58 O58 O O 0 2.542 35.932 91.281 +CNC N59 N59 N NH1 0 3.709 34.316 92.371 +CNC C18 C18 C CH1 0 5.931 33.247 87.717 +CNC C60 C60 C CH2 0 6.495 31.808 87.875 +CNC C61 C61 C C 0 6.393 31.186 89.262 +CNC O63 O63 O O 0 7.127 31.584 90.174 +CNC N62 N62 N NH2 0 5.505 30.211 89.455 +CNC C19 C19 C CH1 0 6.380 34.011 86.438 +CNC C1P C1P C CH2 0 3.011 34.348 93.651 +CNC C2P C2P C CH1 0 3.757 35.145 94.711 +CNC C3P C3P C CH3 0 3.049 35.239 96.045 +CNC O3 O3 O O2 0 5.036 34.482 94.913 +CNC O4 O4 O O 0 6.264 36.147 93.376 +CNC O5 O5 O OP -1 7.272 33.900 94.027 +CNC P P P P 0 6.419 35.067 94.394 +CNC O2 O2 O O2 0 6.970 35.752 95.744 +CNC C3R C3R C CH1 0 7.272 34.998 96.919 +CNC C2R C2R C CH1 0 8.762 34.612 97.043 +CNC O7R O7R O OH1 0 9.461 34.734 95.818 +CNC C1R C1R C CH1 0 9.296 35.524 98.147 +CNC O6R O6R O O2 0 8.165 35.844 98.957 +CNC C4R C4R C CH1 0 6.967 35.861 98.154 +CNC C5R C5R C CH2 0 5.807 35.422 99.024 +CNC O8R O8R O OH1 0 6.054 34.199 99.700 +CNC N1B N1B N NR5 0 9.962 36.784 97.803 +CNC C8B C8B C CR56 0 10.885 37.405 98.633 +CNC C2B C2B C CR15 0 9.826 37.599 96.722 +CNC N3B N3B N NRD5 0 10.590 38.664 96.768 +CNC C9B C9B C CR56 0 11.276 38.577 97.977 +CNC C4B C4B C CR16 0 12.213 39.430 98.557 +CNC C5B C5B C CR6 0 12.752 39.122 99.793 +CNC C5M C5M C CH3 0 13.771 40.072 100.396 +CNC C6B C6B C CR6 0 12.358 37.922 100.461 +CNC C6M C6M C CH3 0 12.926 37.540 101.810 +CNC C7B C7B C CR16 0 11.426 37.075 99.873 +CNC N1A N1A N NSP 0 4.946 34.211 82.573 +CNC C1A C1A C C -1 5.292 34.997 83.481 +CNC H201 H201 H H 0 7.956 35.423 88.287 +CNC H202 H202 H H 0 7.045 36.377 87.397 +CNC H203 H203 H H 0 8.607 36.396 87.231 +CNC H251 H251 H H 0 10.783 33.062 86.833 +CNC H252 H252 H H 0 9.448 32.699 87.605 +CNC H253 H253 H H 0 10.073 34.144 87.743 +CNC H261 H261 H H 0 8.213 32.860 84.277 +CNC H262 H262 H H 0 8.317 31.937 85.556 +CNC H291 H291 H H 0 11.263 30.419 84.703 +CNC H292 H292 H H 0 10.278 30.609 85.864 +CNC H3 H3 H H 0 10.280 34.410 84.289 +CNC H301 H301 H H 0 10.819 35.988 86.508 +CNC H302 H302 H H 0 10.611 36.847 85.206 +CNC H311 H311 H H 0 12.723 36.620 84.912 +CNC H312 H312 H H 0 12.406 35.201 84.354 +CNC H331 H331 H H 0 14.438 35.585 87.645 +CNC H332 H332 H H 0 13.885 36.826 86.942 +CNC H351 H351 H H 0 10.020 35.048 82.157 +CNC H352 H352 H H 0 10.556 36.531 82.302 +CNC H353 H353 H H 0 9.500 36.160 81.185 +CNC H361 H361 H H 0 9.377 38.345 80.487 +CNC H362 H362 H H 0 9.524 39.075 81.890 +CNC H363 H363 H H 0 8.787 39.803 80.677 +CNC H371 H371 H H 0 6.860 38.413 79.622 +CNC H372 H372 H H 0 5.883 37.661 80.567 +CNC H401 H401 H H 0 8.417 35.619 78.434 +CNC H402 H402 H H 0 8.511 37.151 78.463 +CNC H8 H8 H H 0 6.076 39.827 81.506 +CNC H411 H411 H H 0 8.142 40.785 82.828 +CNC H412 H412 H H 0 7.240 40.297 84.031 +CNC H421 H421 H H 0 5.482 41.706 83.128 +CNC H422 H422 H H 0 6.537 42.282 82.128 +CNC H451 H451 H H 0 7.850 44.548 84.282 +CNC H452 H452 H H 0 7.927 44.017 82.849 +CNC H10 H10 H H 0 4.160 39.550 82.893 +CNC H461 H461 H H 0 0.428 37.719 83.600 +CNC H462 H462 H H 0 1.643 36.698 83.464 +CNC H463 H463 H H 0 1.555 37.955 82.494 +CNC H471 H471 H H 0 1.877 40.197 83.262 +CNC H472 H472 H H 0 2.444 40.531 84.707 +CNC H473 H473 H H 0 0.914 40.123 84.533 +CNC H13 H13 H H 0 1.159 37.608 85.990 +CNC H481 H481 H H 0 2.937 39.618 86.844 +CNC H482 H482 H H 0 2.905 38.334 87.764 +CNC H491 H491 H H 0 0.930 38.795 88.590 +CNC H492 H492 H H 0 0.393 39.444 87.275 +CNC H521 H521 H H 0 1.130 42.660 88.087 +CNC H522 H522 H H 0 0.696 41.768 86.921 +CNC H531 H531 H H 0 0.946 35.643 86.883 +CNC H532 H532 H H 0 1.690 35.759 88.276 +CNC H533 H533 H H 0 1.583 34.370 87.533 +CNC H541 H541 H H 0 2.640 32.522 87.042 +CNC H542 H542 H H 0 3.673 31.486 87.631 +CNC H543 H543 H H 0 3.925 32.143 86.202 +CNC H551 H551 H H 0 4.231 32.833 89.756 +CNC H552 H552 H H 0 2.917 33.531 89.281 +CNC H561 H561 H H 0 4.193 35.642 89.484 +CNC H562 H562 H H 0 5.209 34.799 90.314 +CNC H59 H59 H H 0 4.376 33.752 92.294 +CNC H18 H18 H H 0 6.327 33.765 88.466 +CNC H601 H601 H H 0 7.432 31.822 87.642 +CNC H602 H602 H H 0 6.065 31.219 87.231 +CNC H621 H621 H H 0 5.422 29.841 90.257 +CNC H622 H622 H H 0 4.997 29.916 88.788 +CNC H1 H1 H H 0 6.333 33.365 85.696 +CNC H1P1 H1P1 H H 0 2.896 33.421 93.968 +CNC H1P2 H1P2 H H 0 2.114 34.738 93.522 +CNC H2P H2P H H 0 3.895 36.061 94.351 +CNC H3P1 H3P1 H H 0 3.572 35.792 96.649 +CNC H3P2 H3P2 H H 0 2.950 34.350 96.425 +CNC H3P3 H3P3 H H 0 2.171 35.638 95.922 +CNC H3R H3R H H 0 6.747 34.163 96.934 +CNC H2R H2R H H 0 8.795 33.673 97.358 +CNC HOR7 HOR7 H H 0 10.228 34.391 95.878 +CNC H1R H1R H H 0 9.914 34.986 98.708 +CNC H4R H4R H H 0 6.798 36.792 97.860 +CNC H5R1 H5R1 H H 0 5.003 35.328 98.475 +CNC H5R2 H5R2 H H 0 5.627 36.121 99.685 +CNC HOR8 HOR8 H H 0 5.379 34.002 100.170 +CNC H2B H2B H H 0 9.251 37.400 96.007 +CNC H4B H4B H H 0 12.470 40.222 98.113 +CNC HM51 HM51 H H 0 13.473 40.363 101.275 +CNC HM52 HM52 H H 0 13.878 40.855 99.829 +CNC HM53 HM53 H H 0 14.630 39.625 100.477 +CNC HM61 HM61 H H 0 12.500 36.729 102.137 +CNC HM62 HM62 H H 0 12.764 38.252 102.451 +CNC HM63 HM63 H H 0 13.883 37.383 101.732 +CNC H7B H7B H H 0 11.162 36.277 100.323 loop_ _chem_comp_tree.comp_id @@ -206,397 +208,584 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -CNC N1A n/a C1A START -CNC C1A N1A CO . -CNC CO C1A N24 . -CNC N24 CO C19 . -CNC C19 N24 C18 . -CNC C1 C19 C20 . -CNC C20 C1 H201 . -CNC H203 C20 . . -CNC H202 C20 . . -CNC H201 C20 . . -CNC C18 C19 C17 . -CNC H18 C18 . . -CNC C60 C18 C61 . -CNC H601 C60 . . -CNC H602 C60 . . -CNC C61 C60 O63 . -CNC N62 C61 H621 . -CNC H622 N62 . . -CNC H621 N62 . . -CNC O63 C61 . . -CNC C17 C18 C55 . -CNC C54 C17 H541 . -CNC H543 C54 . . -CNC H542 C54 . . -CNC H541 C54 . . -CNC C16 C17 C15 . -CNC C15 C16 C14 . -CNC C53 C15 H531 . -CNC H533 C53 . . -CNC H532 C53 . . -CNC H531 C53 . . -CNC C14 C15 C13 . -CNC N23 C14 . . -CNC C13 C14 C12 . -CNC H13 C13 . . -CNC C48 C13 C49 . -CNC H481 C48 . . -CNC H482 C48 . . -CNC C49 C48 C50 . -CNC H491 C49 . . -CNC H492 C49 . . -CNC C50 C49 O51 . -CNC N52 C50 H521 . -CNC H522 N52 . . -CNC H521 N52 . . -CNC O51 C50 . . -CNC C12 C13 C11 . -CNC C46 C12 H461 . -CNC H463 C46 . . -CNC H462 C46 . . -CNC H461 C46 . . -CNC C47 C12 H471 . -CNC H473 C47 . . -CNC H472 C47 . . -CNC H471 C47 . . -CNC C11 C12 C10 . -CNC C10 C11 C9 . -CNC H10 C10 . . -CNC C9 C10 C8 . -CNC N22 C9 . . -CNC C8 C9 C7 . -CNC H8 C8 . . -CNC C41 C8 C42 . -CNC H411 C41 . . -CNC H412 C41 . . -CNC C42 C41 C43 . -CNC H421 C42 . . -CNC H422 C42 . . -CNC C43 C42 O44 . -CNC N45 C43 H451 . -CNC H452 N45 . . -CNC H451 N45 . . -CNC O44 C43 . . -CNC C7 C8 C6 . -CNC C36 C7 H361 . -CNC H363 C36 . . -CNC H362 C36 . . -CNC H361 C36 . . -CNC C37 C7 C38 . -CNC H371 C37 . . -CNC H372 C37 . . -CNC C38 C37 O39 . -CNC N40 C38 H401 . -CNC H402 N40 . . -CNC H401 N40 . . -CNC O39 C38 . . -CNC C6 C7 C5 . -CNC C5 C6 C4 . -CNC C35 C5 H351 . -CNC H353 C35 . . -CNC H352 C35 . . -CNC H351 C35 . . -CNC C4 C5 N21 . -CNC C3 C4 C2 . -CNC H3 C3 . . -CNC C30 C3 C31 . -CNC H301 C30 . . -CNC H302 C30 . . -CNC C31 C30 C32 . -CNC H311 C31 . . -CNC H312 C31 . . -CNC C32 C31 O34 . -CNC N33 C32 H331 . -CNC H332 N33 . . -CNC H331 N33 . . -CNC O34 C32 . . -CNC C2 C3 C25 . -CNC C26 C2 C27 . -CNC H261 C26 . . -CNC H262 C26 . . -CNC C27 C26 O28 . -CNC N29 C27 H291 . -CNC H292 N29 . . -CNC H291 N29 . . -CNC O28 C27 . . -CNC C25 C2 H251 . -CNC H253 C25 . . -CNC H252 C25 . . -CNC H251 C25 . . -CNC N21 C4 . . -CNC C55 C17 C56 . -CNC H551 C55 . . -CNC H552 C55 . . -CNC C56 C55 C57 . -CNC H561 C56 . . -CNC H562 C56 . . -CNC C57 C56 N59 . -CNC O58 C57 . . -CNC N59 C57 C1P . -CNC H59 N59 . . -CNC C1P N59 C2P . -CNC H1P1 C1P . . -CNC H1P2 C1P . . -CNC C2P C1P O3 . -CNC H2P C2P . . -CNC C3P C2P H3P1 . -CNC H3P3 C3P . . -CNC H3P2 C3P . . -CNC H3P1 C3P . . -CNC O3 C2P P . -CNC P O3 O2 . -CNC O4 P . . -CNC O5 P . . -CNC O2 P C3R . -CNC C3R O2 C4R . -CNC H3R C3R . . -CNC C4R C3R O6R . -CNC H4R C4R . . -CNC C5R C4R O8R . -CNC H5R1 C5R . . -CNC H5R2 C5R . . -CNC O8R C5R HOR8 . -CNC HOR8 O8R . . -CNC O6R C4R C1R . -CNC C1R O6R N1B . -CNC H1R C1R . . -CNC C2R C1R O7R . -CNC H2R C2R . . -CNC O7R C2R HOR7 . -CNC HOR7 O7R . . -CNC N1B C1R C2B . -CNC C2B N1B N3B . -CNC H2B C2B . . -CNC N3B C2B C9B . -CNC C9B N3B C4B . -CNC C4B C9B C5B . -CNC H4B C4B . . -CNC C5B C4B C6B . -CNC C5M C5B HM51 . -CNC HM53 C5M . . -CNC HM52 C5M . . -CNC HM51 C5M . . -CNC C6B C5B C7B . -CNC C6M C6B HM61 . -CNC HM63 C6M . . -CNC HM62 C6M . . -CNC HM61 C6M . . -CNC C7B C6B C8B . -CNC H7B C7B . . -CNC C8B C7B . END -CNC CO N21 . ADD -CNC CO N22 . ADD -CNC CO N23 . ADD -CNC N21 C1 . ADD -CNC N22 C6 . ADD -CNC N23 C11 . ADD -CNC N24 C16 . ADD -CNC C1 C2 . ADD -CNC C3R C2R . ADD -CNC N1B C8B . ADD -CNC C8B C9B . ADD +CNC N1A n/a C1A START +CNC C1A N1A CO . +CNC CO C1A N24 . +CNC N24 CO C19 . +CNC C19 N24 C18 . +CNC C1 C19 C20 . +CNC C20 C1 H201 . +CNC H203 C20 . . +CNC H202 C20 . . +CNC H201 C20 . . +CNC C18 C19 C17 . +CNC H18 C18 . . +CNC C60 C18 C61 . +CNC H601 C60 . . +CNC H602 C60 . . +CNC C61 C60 O63 . +CNC N62 C61 H621 . +CNC H622 N62 . . +CNC H621 N62 . . +CNC O63 C61 . . +CNC C17 C18 C55 . +CNC C54 C17 H541 . +CNC H543 C54 . . +CNC H542 C54 . . +CNC H541 C54 . . +CNC C16 C17 C15 . +CNC C15 C16 C14 . +CNC C53 C15 H531 . +CNC H533 C53 . . +CNC H532 C53 . . +CNC H531 C53 . . +CNC C14 C15 C13 . +CNC N23 C14 . . +CNC C13 C14 C12 . +CNC H13 C13 . . +CNC C48 C13 C49 . +CNC H481 C48 . . +CNC H482 C48 . . +CNC C49 C48 C50 . +CNC H491 C49 . . +CNC H492 C49 . . +CNC C50 C49 O51 . +CNC N52 C50 H521 . +CNC H522 N52 . . +CNC H521 N52 . . +CNC O51 C50 . . +CNC C12 C13 C11 . +CNC C46 C12 H461 . +CNC H463 C46 . . +CNC H462 C46 . . +CNC H461 C46 . . +CNC C47 C12 H471 . +CNC H473 C47 . . +CNC H472 C47 . . +CNC H471 C47 . . +CNC C11 C12 C10 . +CNC C10 C11 C9 . +CNC H10 C10 . . +CNC C9 C10 C8 . +CNC N22 C9 . . +CNC C8 C9 C7 . +CNC H8 C8 . . +CNC C41 C8 C42 . +CNC H411 C41 . . +CNC H412 C41 . . +CNC C42 C41 C43 . +CNC H421 C42 . . +CNC H422 C42 . . +CNC C43 C42 O44 . +CNC N45 C43 H451 . +CNC H452 N45 . . +CNC H451 N45 . . +CNC O44 C43 . . +CNC C7 C8 C6 . +CNC C36 C7 H361 . +CNC H363 C36 . . +CNC H362 C36 . . +CNC H361 C36 . . +CNC C37 C7 C38 . +CNC H371 C37 . . +CNC H372 C37 . . +CNC C38 C37 O39 . +CNC N40 C38 H401 . +CNC H402 N40 . . +CNC H401 N40 . . +CNC O39 C38 . . +CNC C6 C7 C5 . +CNC C5 C6 C4 . +CNC C35 C5 H351 . +CNC H353 C35 . . +CNC H352 C35 . . +CNC H351 C35 . . +CNC C4 C5 N21 . +CNC C3 C4 C2 . +CNC H3 C3 . . +CNC C30 C3 C31 . +CNC H301 C30 . . +CNC H302 C30 . . +CNC C31 C30 C32 . +CNC H311 C31 . . +CNC H312 C31 . . +CNC C32 C31 O34 . +CNC N33 C32 H331 . +CNC H332 N33 . . +CNC H331 N33 . . +CNC O34 C32 . . +CNC C2 C3 C25 . +CNC C26 C2 C27 . +CNC H261 C26 . . +CNC H262 C26 . . +CNC C27 C26 O28 . +CNC N29 C27 H291 . +CNC H292 N29 . . +CNC H291 N29 . . +CNC O28 C27 . . +CNC C25 C2 H251 . +CNC H253 C25 . . +CNC H252 C25 . . +CNC H251 C25 . . +CNC N21 C4 . . +CNC C55 C17 C56 . +CNC H551 C55 . . +CNC H552 C55 . . +CNC C56 C55 C57 . +CNC H561 C56 . . +CNC H562 C56 . . +CNC C57 C56 N59 . +CNC O58 C57 . . +CNC N59 C57 C1P . +CNC H59 N59 . . +CNC C1P N59 C2P . +CNC H1P1 C1P . . +CNC H1P2 C1P . . +CNC C2P C1P O3 . +CNC H2P C2P . . +CNC C3P C2P H3P1 . +CNC H3P3 C3P . . +CNC H3P2 C3P . . +CNC H3P1 C3P . . +CNC O3 C2P P . +CNC P O3 O2 . +CNC O4 P . . +CNC O5 P . . +CNC O2 P C3R . +CNC C3R O2 C4R . +CNC H3R C3R . . +CNC C4R C3R O6R . +CNC H4R C4R . . +CNC C5R C4R O8R . +CNC H5R1 C5R . . +CNC H5R2 C5R . . +CNC O8R C5R HOR8 . +CNC HOR8 O8R . . +CNC O6R C4R C1R . +CNC C1R O6R N1B . +CNC H1R C1R . . +CNC C2R C1R O7R . +CNC H2R C2R . . +CNC O7R C2R HOR7 . +CNC HOR7 O7R . . +CNC N1B C1R C2B . +CNC C2B N1B N3B . +CNC H2B C2B . . +CNC N3B C2B C9B . +CNC C9B N3B C4B . +CNC C4B C9B C5B . +CNC H4B C4B . . +CNC C5B C4B C6B . +CNC C5M C5B HM51 . +CNC HM53 C5M . . +CNC HM52 C5M . . +CNC HM51 C5M . . +CNC C6B C5B C7B . +CNC C6M C6B HM61 . +CNC HM63 C6M . . +CNC HM62 C6M . . +CNC HM61 C6M . . +CNC C7B C6B C8B . +CNC H7B C7B . . +CNC C8B C7B . END +CNC CO N21 . ADD +CNC CO N22 . ADD +CNC CO N23 . ADD +CNC N21 C1 . ADD +CNC N22 C6 . ADD +CNC N23 C11 . ADD +CNC N24 C16 . ADD +CNC C1 C2 . ADD +CNC C3R C2R . ADD +CNC N1B C8B . ADD +CNC C8B C9B . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CNC N21 N[5](C[5]C[5]2C)(C[5]C[5]C){1|N<2>,2|H<1>,4|C<4>} +CNC N22 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +CNC N23 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +CNC N24 N[5](C[5]C[5]2H)(C[5]C[5]C){1|H<1>,1|N<2>,5|C<4>} +CNC C1 C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5])(CH3){2|C<3>,2|H<1>,3|C<4>} +CNC C20 C(C[5]C[5]2N[5])(H)3 +CNC C2 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +CNC C25 C(C[5]C[5]2C)(H)3 +CNC C26 C(C[5]C[5]2C)(CNO)(H)2 +CNC C27 C(CC[5]HH)(NHH)(O) +CNC O28 O(CCN) +CNC N29 N(CCO)(H)2 +CNC C3 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){2|C<4>} +CNC C30 C(C[5]C[5]2H)(CCHH)(H)2 +CNC C31 C(CC[5]HH)(CNO)(H)2 +CNC C32 C(CCHH)(NHH)(O) +CNC O34 O(CCN) +CNC N33 N(CCO)(H)2 +CNC C4 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){4|C<4>} +CNC C5 C(C[5]C[5]N[5])2(CH3) +CNC C35 C(CC[5]2)(H)3 +CNC C6 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){1|C<3>,1|C<4>,1|H<1>} +CNC C7 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +CNC C36 C(C[5]C[5]2C)(H)3 +CNC C37 C(C[5]C[5]2C)(CNO)(H)2 +CNC C38 C(CC[5]HH)(NHH)(O) +CNC O39 O(CCN) +CNC N40 N(CCO)(H)2 +CNC C8 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +CNC C41 C(C[5]C[5]2H)(CCHH)(H)2 +CNC C42 C(CC[5]HH)(CNO)(H)2 +CNC C43 C(CCHH)(NHH)(O) +CNC O44 O(CCN) +CNC N45 N(CCO)(H)2 +CNC C9 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]H){1|C<3>,2|C<4>} +CNC C10 C(C[5]C[5]N[5])2(H) +CNC C11 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>,1|H<1>} +CNC C12 C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)2{1|C<3>} +CNC C46 C(C[5]C[5]2C)(H)3 +CNC C47 C(C[5]C[5]2C)(H)3 +CNC C13 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +CNC C48 C(C[5]C[5]2H)(CCHH)(H)2 +CNC C49 C(CC[5]HH)(CNO)(H)2 +CNC C50 C(CCHH)(NHH)(O) +CNC O51 O(CCN) +CNC N52 N(CCO)(H)2 +CNC C14 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){1|C<3>,2|C<4>} +CNC C15 C(C[5]C[5]N[5])2(CH3) +CNC C53 C(CC[5]2)(H)3 +CNC C16 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){2|C<4>,2|H<1>} +CNC C17 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<4>,1|H<1>} +CNC C54 C(C[5]C[5]2C)(H)3 +CNC C55 C(C[5]C[5]2C)(CCHH)(H)2 +CNC C56 C(CC[5]HH)(CNO)(H)2 +CNC C57 C(CCHH)(NCH)(O) +CNC O58 O(CCN) +CNC N59 N(CCHH)(CCO)(H) +CNC C18 C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H){1|C<3>,1|N<2>,2|C<4>} +CNC C60 C(C[5]C[5]2H)(CNO)(H)2 +CNC C61 C(CC[5]HH)(NHH)(O) +CNC O63 O(CCN) +CNC N62 N(CCO)(H)2 +CNC C19 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(N[5]C[5])(H){2|C<3>,5|C<4>} +CNC C1P C(CCHO)(NCH)(H)2 +CNC C2P C(CHHN)(CH3)(OP)(H) +CNC C3P C(CCHO)(H)3 +CNC O3 O(CCCH)(PO3) +CNC O4 O(PO3) +CNC O5 O(PO3) +CNC P P(OC[5])(OC)(O)2 +CNC O2 O(C[5]C[5]2H)(PO3) +CNC C3R C[5](C[5]C[5]HO)(C[5]O[5]CH)(OP)(H){1|H<1>,1|N<3>} +CNC C2R C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +CNC O7R O(C[5]C[5]2H)(H) +CNC C1R C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>,3|H<1>} +CNC O6R O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +CNC C4R C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +CNC C5R C(C[5]C[5]O[5]H)(OH)(H)2 +CNC O8R O(CC[5]HH)(H) +CNC N1B N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|O<2>,2|C<3>,2|C<4>,2|H<1>} +CNC C8B C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]H){1|C<3>,1|O<2>,2|C<4>,3|H<1>} +CNC C2B C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>} +CNC N3B N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>} +CNC C9B C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,2|C<4>,2|H<1>} +CNC C4B C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|C<4>,1|N<3>,2|C<3>} +CNC C5B C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(CH3){1|C<3>,1|H<1>,1|N<2>} +CNC C5M C(C[6a]C[6a]2)(H)3 +CNC C6B C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(CH3){1|C<3>,1|H<1>,1|N<3>} +CNC C6M C(C[6a]C[6a]2)(H)3 +CNC C7B C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|C<4>} +CNC N1A N(C) +CNC C1A C(N) +CNC H201 H(CC[5]HH) +CNC H202 H(CC[5]HH) +CNC H203 H(CC[5]HH) +CNC H251 H(CC[5]HH) +CNC H252 H(CC[5]HH) +CNC H253 H(CC[5]HH) +CNC H261 H(CC[5]CH) +CNC H262 H(CC[5]CH) +CNC H291 H(NCH) +CNC H292 H(NCH) +CNC H3 H(C[5]C[5]2C) +CNC H301 H(CC[5]CH) +CNC H302 H(CC[5]CH) +CNC H311 H(CCCH) +CNC H312 H(CCCH) +CNC H331 H(NCH) +CNC H332 H(NCH) +CNC H351 H(CCHH) +CNC H352 H(CCHH) +CNC H353 H(CCHH) +CNC H361 H(CC[5]HH) +CNC H362 H(CC[5]HH) +CNC H363 H(CC[5]HH) +CNC H371 H(CC[5]CH) +CNC H372 H(CC[5]CH) +CNC H401 H(NCH) +CNC H402 H(NCH) +CNC H8 H(C[5]C[5]2C) +CNC H411 H(CC[5]CH) +CNC H412 H(CC[5]CH) +CNC H421 H(CCCH) +CNC H422 H(CCCH) +CNC H451 H(NCH) +CNC H452 H(NCH) +CNC H10 H(CC[5]2) +CNC H461 H(CC[5]HH) +CNC H462 H(CC[5]HH) +CNC H463 H(CC[5]HH) +CNC H471 H(CC[5]HH) +CNC H472 H(CC[5]HH) +CNC H473 H(CC[5]HH) +CNC H13 H(C[5]C[5]2C) +CNC H481 H(CC[5]CH) +CNC H482 H(CC[5]CH) +CNC H491 H(CCCH) +CNC H492 H(CCCH) +CNC H521 H(NCH) +CNC H522 H(NCH) +CNC H531 H(CCHH) +CNC H532 H(CCHH) +CNC H533 H(CCHH) +CNC H541 H(CC[5]HH) +CNC H542 H(CC[5]HH) +CNC H543 H(CC[5]HH) +CNC H551 H(CC[5]CH) +CNC H552 H(CC[5]CH) +CNC H561 H(CCCH) +CNC H562 H(CCCH) +CNC H59 H(NCC) +CNC H18 H(C[5]C[5]2C) +CNC H601 H(CC[5]CH) +CNC H602 H(CC[5]CH) +CNC H621 H(NCH) +CNC H622 H(NCH) +CNC H1 H(C[5]C[5]2N[5]) +CNC H1P1 H(CCHN) +CNC H1P2 H(CCHN) +CNC H2P H(CCCO) +CNC H3P1 H(CCHH) +CNC H3P2 H(CCHH) +CNC H3P3 H(CCHH) +CNC H3R H(C[5]C[5]2O) +CNC H2R H(C[5]C[5]2O) +CNC HOR7 H(OC[5]) +CNC H1R H(C[5]N[5a]C[5]O[5]) +CNC H4R H(C[5]C[5]O[5]C) +CNC H5R1 H(CC[5]HO) +CNC H5R2 H(CC[5]HO) +CNC HOR8 H(OC) +CNC H2B H(C[5a]N[5a]2) +CNC H4B H(C[6a]C[5a,6a]C[6a]) +CNC HM51 H(CC[6a]HH) +CNC HM52 H(CC[6a]HH) +CNC HM53 H(CC[6a]HH) +CNC HM61 H(CC[6a]HH) +CNC HM62 H(CC[6a]HH) +CNC HM63 H(CC[6a]HH) +CNC H7B H(C[6a]C[5a,6a]C[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CNC CO N21 single 1.810 0.020 1.810 0.020 -CNC CO N22 single 1.810 0.020 1.810 0.020 -CNC CO N23 single 1.810 0.020 1.810 0.020 -CNC N24 CO single 1.810 0.020 1.810 0.020 -CNC CO C1A single 1.780 0.020 1.780 0.020 -CNC N21 C1 single 1.455 0.020 1.455 0.020 -CNC N21 C4 double 1.260 0.020 1.260 0.020 -CNC N22 C6 single 1.330 0.020 1.330 0.020 -CNC N22 C9 double 1.260 0.020 1.260 0.020 -CNC N23 C11 single 1.330 0.020 1.330 0.020 -CNC N23 C14 double 1.260 0.020 1.260 0.020 -CNC N24 C16 single 1.330 0.020 1.330 0.020 -CNC C19 N24 double 1.260 0.020 1.260 0.020 -CNC C20 C1 single 1.524 0.020 1.524 0.020 -CNC C1 C2 single 1.524 0.020 1.524 0.020 -CNC C1 C19 single 1.507 0.020 1.507 0.020 -CNC H201 C20 single 1.089 0.010 0.989 0.005 -CNC H202 C20 single 1.089 0.010 0.989 0.005 -CNC H203 C20 single 1.089 0.010 0.989 0.005 -CNC C25 C2 single 1.524 0.020 1.524 0.020 -CNC C26 C2 single 1.524 0.020 1.524 0.020 -CNC C2 C3 single 1.524 0.020 1.524 0.020 -CNC H251 C25 single 1.089 0.010 0.989 0.005 -CNC H252 C25 single 1.089 0.010 0.989 0.005 -CNC H253 C25 single 1.089 0.010 0.989 0.005 -CNC C27 C26 single 1.510 0.020 1.510 0.020 -CNC H261 C26 single 1.089 0.010 0.989 0.005 -CNC H262 C26 single 1.089 0.010 0.989 0.005 -CNC O28 C27 double 1.220 0.020 1.220 0.020 -CNC N29 C27 single 1.332 0.020 1.332 0.020 -CNC H291 N29 single 1.016 0.010 0.899 0.007 -CNC H292 N29 single 1.016 0.010 0.899 0.007 -CNC C30 C3 single 1.524 0.020 1.524 0.020 -CNC C3 C4 single 1.500 0.020 1.500 0.020 -CNC H3 C3 single 1.089 0.010 0.989 0.005 -CNC C31 C30 single 1.524 0.020 1.524 0.020 -CNC H301 C30 single 1.089 0.010 0.989 0.005 -CNC H302 C30 single 1.089 0.010 0.989 0.005 -CNC C32 C31 single 1.510 0.020 1.510 0.020 -CNC H311 C31 single 1.089 0.010 0.989 0.005 -CNC H312 C31 single 1.089 0.010 0.989 0.005 -CNC O34 C32 double 1.220 0.020 1.220 0.020 -CNC N33 C32 single 1.332 0.020 1.332 0.020 -CNC H331 N33 single 1.016 0.010 0.899 0.007 -CNC H332 N33 single 1.016 0.010 0.899 0.007 -CNC C4 C5 single 1.460 0.020 1.460 0.020 -CNC C35 C5 single 1.500 0.020 1.500 0.020 -CNC C5 C6 double 1.330 0.020 1.330 0.020 -CNC H351 C35 single 1.089 0.010 0.989 0.005 -CNC H352 C35 single 1.089 0.010 0.989 0.005 -CNC H353 C35 single 1.089 0.010 0.989 0.005 -CNC C6 C7 single 1.507 0.020 1.507 0.020 -CNC C36 C7 single 1.524 0.020 1.524 0.020 -CNC C37 C7 single 1.524 0.020 1.524 0.020 -CNC C7 C8 single 1.524 0.020 1.524 0.020 -CNC H361 C36 single 1.089 0.010 0.989 0.005 -CNC H362 C36 single 1.089 0.010 0.989 0.005 -CNC H363 C36 single 1.089 0.010 0.989 0.005 -CNC C38 C37 single 1.510 0.020 1.510 0.020 -CNC H371 C37 single 1.089 0.010 0.989 0.005 -CNC H372 C37 single 1.089 0.010 0.989 0.005 -CNC O39 C38 double 1.220 0.020 1.220 0.020 -CNC N40 C38 single 1.332 0.020 1.332 0.020 -CNC H401 N40 single 1.016 0.010 0.899 0.007 -CNC H402 N40 single 1.016 0.010 0.899 0.007 -CNC C41 C8 single 1.524 0.020 1.524 0.020 -CNC C8 C9 single 1.500 0.020 1.500 0.020 -CNC H8 C8 single 1.089 0.010 0.989 0.005 -CNC C42 C41 single 1.524 0.020 1.524 0.020 -CNC H411 C41 single 1.089 0.010 0.989 0.005 -CNC H412 C41 single 1.089 0.010 0.989 0.005 -CNC C43 C42 single 1.510 0.020 1.510 0.020 -CNC H421 C42 single 1.089 0.010 0.989 0.005 -CNC H422 C42 single 1.089 0.010 0.989 0.005 -CNC O44 C43 double 1.220 0.020 1.220 0.020 -CNC N45 C43 single 1.332 0.020 1.332 0.020 -CNC H451 N45 single 1.016 0.010 0.899 0.007 -CNC H452 N45 single 1.016 0.010 0.899 0.007 -CNC C9 C10 single 1.475 0.020 1.475 0.020 -CNC C10 C11 double 1.340 0.020 1.340 0.020 -CNC H10 C10 single 1.082 0.013 0.975 0.010 -CNC C11 C12 single 1.507 0.020 1.507 0.020 -CNC C46 C12 single 1.524 0.020 1.524 0.020 -CNC C47 C12 single 1.524 0.020 1.524 0.020 -CNC C12 C13 single 1.524 0.020 1.524 0.020 -CNC H461 C46 single 1.089 0.010 0.989 0.005 -CNC H462 C46 single 1.089 0.010 0.989 0.005 -CNC H463 C46 single 1.089 0.010 0.989 0.005 -CNC H471 C47 single 1.089 0.010 0.989 0.005 -CNC H472 C47 single 1.089 0.010 0.989 0.005 -CNC H473 C47 single 1.089 0.010 0.989 0.005 -CNC C48 C13 single 1.524 0.020 1.524 0.020 -CNC C13 C14 single 1.500 0.020 1.500 0.020 -CNC H13 C13 single 1.089 0.010 0.989 0.005 -CNC C49 C48 single 1.524 0.020 1.524 0.020 -CNC H481 C48 single 1.089 0.010 0.989 0.005 -CNC H482 C48 single 1.089 0.010 0.989 0.005 -CNC C50 C49 single 1.510 0.020 1.510 0.020 -CNC H491 C49 single 1.089 0.010 0.989 0.005 -CNC H492 C49 single 1.089 0.010 0.989 0.005 -CNC O51 C50 double 1.220 0.020 1.220 0.020 -CNC N52 C50 single 1.332 0.020 1.332 0.020 -CNC H521 N52 single 1.016 0.010 0.899 0.007 -CNC H522 N52 single 1.016 0.010 0.899 0.007 -CNC C14 C15 single 1.460 0.020 1.460 0.020 -CNC C53 C15 single 1.500 0.020 1.500 0.020 -CNC C15 C16 double 1.330 0.020 1.330 0.020 -CNC H531 C53 single 1.089 0.010 0.989 0.005 -CNC H532 C53 single 1.089 0.010 0.989 0.005 -CNC H533 C53 single 1.089 0.010 0.989 0.005 -CNC C16 C17 single 1.507 0.020 1.507 0.020 -CNC C54 C17 single 1.524 0.020 1.524 0.020 -CNC C55 C17 single 1.524 0.020 1.524 0.020 -CNC C17 C18 single 1.524 0.020 1.524 0.020 -CNC H541 C54 single 1.089 0.010 0.989 0.005 -CNC H542 C54 single 1.089 0.010 0.989 0.005 -CNC H543 C54 single 1.089 0.010 0.989 0.005 -CNC C56 C55 single 1.524 0.020 1.524 0.020 -CNC H551 C55 single 1.089 0.010 0.989 0.005 -CNC H552 C55 single 1.089 0.010 0.989 0.005 -CNC C57 C56 single 1.510 0.020 1.510 0.020 -CNC H561 C56 single 1.089 0.010 0.989 0.005 -CNC H562 C56 single 1.089 0.010 0.989 0.005 -CNC O58 C57 double 1.220 0.020 1.220 0.020 -CNC N59 C57 single 1.330 0.020 1.330 0.020 -CNC C1P N59 single 1.450 0.020 1.450 0.020 -CNC H59 N59 single 1.016 0.010 0.899 0.007 -CNC C60 C18 single 1.524 0.020 1.524 0.020 -CNC C18 C19 single 1.500 0.020 1.500 0.020 -CNC H18 C18 single 1.089 0.010 0.989 0.005 -CNC C61 C60 single 1.510 0.020 1.510 0.020 -CNC H601 C60 single 1.089 0.010 0.989 0.005 -CNC H602 C60 single 1.089 0.010 0.989 0.005 -CNC O63 C61 double 1.220 0.020 1.220 0.020 -CNC N62 C61 single 1.332 0.020 1.332 0.020 -CNC H621 N62 single 1.016 0.010 0.899 0.007 -CNC H622 N62 single 1.016 0.010 0.899 0.007 -CNC C2P C1P single 1.524 0.020 1.524 0.020 -CNC H1P1 C1P single 1.089 0.010 0.989 0.005 -CNC H1P2 C1P single 1.089 0.010 0.989 0.005 -CNC C3P C2P single 1.524 0.020 1.524 0.020 -CNC O3 C2P single 1.426 0.020 1.426 0.020 -CNC H2P C2P single 1.089 0.010 0.989 0.005 -CNC H3P1 C3P single 1.089 0.010 0.989 0.005 -CNC H3P2 C3P single 1.089 0.010 0.989 0.005 -CNC H3P3 C3P single 1.089 0.010 0.989 0.005 -CNC P O3 single 1.610 0.020 1.610 0.020 -CNC O4 P deloc 1.510 0.020 1.510 0.020 -CNC O5 P deloc 1.510 0.020 1.510 0.020 -CNC O2 P single 1.610 0.020 1.610 0.020 -CNC C3R O2 single 1.426 0.020 1.426 0.020 -CNC C3R C2R single 1.524 0.020 1.524 0.020 -CNC C4R C3R single 1.524 0.020 1.524 0.020 -CNC H3R C3R single 1.089 0.010 0.989 0.005 -CNC O7R C2R single 1.432 0.020 1.432 0.020 -CNC C2R C1R single 1.524 0.020 1.524 0.020 -CNC H2R C2R single 1.089 0.010 0.989 0.005 -CNC HOR7 O7R single 0.970 0.012 0.839 0.014 -CNC C1R O6R single 1.426 0.020 1.426 0.020 -CNC N1B C1R single 1.485 0.020 1.485 0.020 -CNC H1R C1R single 1.089 0.010 0.989 0.005 -CNC O6R C4R single 1.426 0.020 1.426 0.020 -CNC C5R C4R single 1.524 0.020 1.524 0.020 -CNC H4R C4R single 1.089 0.010 0.989 0.005 -CNC O8R C5R single 1.432 0.020 1.432 0.020 -CNC H5R1 C5R single 1.089 0.010 0.989 0.005 -CNC H5R2 C5R single 1.089 0.010 0.989 0.005 -CNC HOR8 O8R single 0.970 0.012 0.839 0.014 -CNC N1B C8B single 1.337 0.020 1.337 0.020 -CNC C2B N1B single 1.337 0.020 1.337 0.020 -CNC C8B C9B double 1.490 0.020 1.490 0.020 -CNC C8B C7B single 1.390 0.020 1.390 0.020 -CNC N3B C2B double 1.350 0.020 1.350 0.020 -CNC H2B C2B single 1.082 0.013 0.975 0.010 -CNC C9B N3B single 1.350 0.020 1.350 0.020 -CNC C4B C9B single 1.390 0.020 1.390 0.020 -CNC C5B C4B double 1.390 0.020 1.390 0.020 -CNC H4B C4B single 1.082 0.013 0.975 0.010 -CNC C5M C5B single 1.506 0.020 1.506 0.020 -CNC C6B C5B single 1.487 0.020 1.487 0.020 -CNC HM51 C5M single 1.089 0.010 0.989 0.005 -CNC HM52 C5M single 1.089 0.010 0.989 0.005 -CNC HM53 C5M single 1.089 0.010 0.989 0.005 -CNC C6M C6B single 1.506 0.020 1.506 0.020 -CNC C7B C6B double 1.390 0.020 1.390 0.020 -CNC HM61 C6M single 1.089 0.010 0.989 0.005 -CNC HM62 C6M single 1.089 0.010 0.989 0.005 -CNC HM63 C6M single 1.089 0.010 0.989 0.005 -CNC H7B C7B single 1.082 0.013 0.975 0.010 -CNC C1A N1A triple 1.158 0.020 1.158 0.020 +CNC CO N21 SINGLE n 1.91 0.02 1.91 0.02 +CNC CO N22 SINGLE n 1.91 0.02 1.91 0.02 +CNC CO N23 SINGLE n 1.91 0.02 1.91 0.02 +CNC CO N24 SINGLE n 1.91 0.02 1.91 0.02 +CNC CO C1A SINGLE n 1.95 0.04 1.95 0.04 +CNC N21 C1 SINGLE n 1.482 0.0104 1.482 0.0104 +CNC N21 C4 DOUBLE n 1.294 0.0168 1.294 0.0168 +CNC N22 C6 SINGLE n 1.357 0.0200 1.357 0.0200 +CNC N22 C9 DOUBLE n 1.355 0.0191 1.355 0.0191 +CNC N23 C11 SINGLE n 1.357 0.0200 1.357 0.0200 +CNC N23 C14 DOUBLE n 1.357 0.0200 1.357 0.0200 +CNC N24 C16 SINGLE n 1.294 0.0168 1.294 0.0168 +CNC N24 C19 SINGLE n 1.473 0.0164 1.473 0.0164 +CNC C1 C20 SINGLE n 1.517 0.0100 1.517 0.0100 +CNC C1 C2 SINGLE n 1.560 0.0175 1.560 0.0175 +CNC C1 C19 SINGLE n 1.525 0.0100 1.525 0.0100 +CNC C2 C25 SINGLE n 1.530 0.0100 1.530 0.0100 +CNC C2 C26 SINGLE n 1.558 0.0100 1.558 0.0100 +CNC C2 C3 SINGLE n 1.563 0.0100 1.563 0.0100 +CNC C26 C27 SINGLE n 1.514 0.0112 1.514 0.0112 +CNC C27 O28 DOUBLE n 1.236 0.0100 1.236 0.0100 +CNC C27 N29 SINGLE n 1.329 0.0100 1.329 0.0100 +CNC C3 C30 SINGLE n 1.550 0.0100 1.550 0.0100 +CNC C3 C4 SINGLE n 1.518 0.0114 1.518 0.0114 +CNC C30 C31 SINGLE n 1.533 0.0100 1.533 0.0100 +CNC C31 C32 SINGLE n 1.515 0.0100 1.515 0.0100 +CNC C32 O34 DOUBLE n 1.236 0.0100 1.236 0.0100 +CNC C32 N33 SINGLE n 1.325 0.0100 1.325 0.0100 +CNC C4 C5 SINGLE n 1.347 0.0200 1.347 0.0200 +CNC C5 C35 SINGLE n 1.518 0.0100 1.518 0.0100 +CNC C5 C6 DOUBLE n 1.347 0.0200 1.347 0.0200 +CNC C6 C7 SINGLE n 1.524 0.0126 1.524 0.0126 +CNC C7 C36 SINGLE n 1.535 0.0100 1.535 0.0100 +CNC C7 C37 SINGLE n 1.562 0.0100 1.562 0.0100 +CNC C7 C8 SINGLE n 1.555 0.0100 1.555 0.0100 +CNC C37 C38 SINGLE n 1.516 0.0100 1.516 0.0100 +CNC C38 O39 DOUBLE n 1.236 0.0100 1.236 0.0100 +CNC C38 N40 SINGLE n 1.329 0.0100 1.329 0.0100 +CNC C8 C41 SINGLE n 1.544 0.0100 1.544 0.0100 +CNC C8 C9 SINGLE n 1.518 0.0114 1.518 0.0114 +CNC C41 C42 SINGLE n 1.533 0.0100 1.533 0.0100 +CNC C42 C43 SINGLE n 1.515 0.0100 1.515 0.0100 +CNC C43 O44 DOUBLE n 1.236 0.0100 1.236 0.0100 +CNC C43 N45 SINGLE n 1.325 0.0100 1.325 0.0100 +CNC C9 C10 SINGLE n 1.369 0.0200 1.369 0.0200 +CNC C10 C11 DOUBLE n 1.369 0.0200 1.369 0.0200 +CNC C11 C12 SINGLE n 1.524 0.0126 1.524 0.0126 +CNC C12 C46 SINGLE n 1.536 0.0103 1.536 0.0103 +CNC C12 C47 SINGLE n 1.536 0.0103 1.536 0.0103 +CNC C12 C13 SINGLE n 1.546 0.0100 1.546 0.0100 +CNC C13 C48 SINGLE n 1.544 0.0100 1.544 0.0100 +CNC C13 C14 SINGLE n 1.518 0.0114 1.518 0.0114 +CNC C48 C49 SINGLE n 1.533 0.0100 1.533 0.0100 +CNC C49 C50 SINGLE n 1.515 0.0100 1.515 0.0100 +CNC C50 O51 DOUBLE n 1.236 0.0100 1.236 0.0100 +CNC C50 N52 SINGLE n 1.325 0.0100 1.325 0.0100 +CNC C14 C15 SINGLE n 1.347 0.0200 1.347 0.0200 +CNC C15 C53 SINGLE n 1.518 0.0100 1.518 0.0100 +CNC C15 C16 DOUBLE n 1.347 0.0200 1.347 0.0200 +CNC C16 C17 SINGLE n 1.524 0.0126 1.524 0.0126 +CNC C17 C54 SINGLE n 1.543 0.0100 1.543 0.0100 +CNC C17 C55 SINGLE n 1.543 0.0100 1.543 0.0100 +CNC C17 C18 SINGLE n 1.562 0.0100 1.562 0.0100 +CNC C55 C56 SINGLE n 1.533 0.0100 1.533 0.0100 +CNC C56 C57 SINGLE n 1.510 0.0100 1.510 0.0100 +CNC C57 O58 DOUBLE n 1.234 0.0183 1.234 0.0183 +CNC C57 N59 SINGLE n 1.338 0.0100 1.338 0.0100 +CNC N59 C1P SINGLE n 1.455 0.0100 1.455 0.0100 +CNC C18 C60 SINGLE n 1.540 0.0100 1.540 0.0100 +CNC C18 C19 SINGLE n 1.533 0.0142 1.533 0.0142 +CNC C60 C61 SINGLE n 1.520 0.0100 1.520 0.0100 +CNC C61 O63 DOUBLE n 1.236 0.0100 1.236 0.0100 +CNC C61 N62 SINGLE n 1.329 0.0100 1.329 0.0100 +CNC C1P C2P SINGLE n 1.514 0.0173 1.514 0.0173 +CNC C2P C3P SINGLE n 1.511 0.0100 1.511 0.0100 +CNC C2P O3 SINGLE n 1.452 0.0100 1.452 0.0100 +CNC O3 P SINGLE n 1.584 0.0100 1.584 0.0100 +CNC O4 P DOUBLE n 1.491 0.0100 1.491 0.0100 +CNC O5 P SINGLE n 1.491 0.0100 1.491 0.0100 +CNC P O2 SINGLE n 1.607 0.0100 1.607 0.0100 +CNC O2 C3R SINGLE n 1.421 0.0119 1.421 0.0119 +CNC C3R C2R SINGLE n 1.531 0.0118 1.531 0.0118 +CNC C3R C4R SINGLE n 1.527 0.0114 1.527 0.0114 +CNC C2R O7R SINGLE n 1.412 0.0100 1.412 0.0100 +CNC C2R C1R SINGLE n 1.519 0.0100 1.519 0.0100 +CNC C1R O6R SINGLE n 1.428 0.0100 1.428 0.0100 +CNC C1R N1B SINGLE n 1.452 0.0111 1.452 0.0111 +CNC O6R C4R SINGLE n 1.444 0.0100 1.444 0.0100 +CNC C4R C5R SINGLE n 1.511 0.0100 1.511 0.0100 +CNC C5R O8R SINGLE n 1.418 0.0110 1.418 0.0110 +CNC N1B C8B SINGLE y 1.380 0.0127 1.380 0.0127 +CNC N1B C2B SINGLE y 1.352 0.0114 1.352 0.0114 +CNC C8B C9B DOUBLE y 1.403 0.0100 1.403 0.0100 +CNC C8B C7B SINGLE y 1.391 0.0100 1.391 0.0100 +CNC C2B N3B DOUBLE y 1.311 0.0100 1.311 0.0100 +CNC N3B C9B SINGLE y 1.395 0.0100 1.395 0.0100 +CNC C9B C4B SINGLE y 1.395 0.0100 1.395 0.0100 +CNC C4B C5B DOUBLE y 1.380 0.0100 1.380 0.0100 +CNC C5B C5M SINGLE n 1.510 0.0115 1.510 0.0115 +CNC C5B C6B SINGLE y 1.415 0.0124 1.415 0.0124 +CNC C6B C6M SINGLE n 1.505 0.0114 1.505 0.0114 +CNC C6B C7B DOUBLE y 1.387 0.0100 1.387 0.0100 +CNC N1A C1A TRIPLE n 1.250 0.0200 1.250 0.0200 +CNC C20 H201 SINGLE n 1.092 0.0100 0.976 0.0200 +CNC C20 H202 SINGLE n 1.092 0.0100 0.976 0.0200 +CNC C20 H203 SINGLE n 1.092 0.0100 0.976 0.0200 +CNC C25 H251 SINGLE n 1.092 0.0100 0.974 0.0132 +CNC C25 H252 SINGLE n 1.092 0.0100 0.974 0.0132 +CNC C25 H253 SINGLE n 1.092 0.0100 0.974 0.0132 +CNC C26 H261 SINGLE n 1.092 0.0100 0.990 0.0100 +CNC C26 H262 SINGLE n 1.092 0.0100 0.990 0.0100 +CNC N29 H291 SINGLE n 1.013 0.0120 0.887 0.0200 +CNC N29 H292 SINGLE n 1.013 0.0120 0.887 0.0200 +CNC C3 H3 SINGLE n 1.092 0.0100 0.985 0.0144 +CNC C30 H301 SINGLE n 1.092 0.0100 0.985 0.0191 +CNC C30 H302 SINGLE n 1.092 0.0100 0.985 0.0191 +CNC C31 H311 SINGLE n 1.092 0.0100 0.968 0.0146 +CNC C31 H312 SINGLE n 1.092 0.0100 0.968 0.0146 +CNC N33 H331 SINGLE n 1.013 0.0120 0.887 0.0200 +CNC N33 H332 SINGLE n 1.013 0.0120 0.887 0.0200 +CNC C35 H351 SINGLE n 1.092 0.0100 0.970 0.0100 +CNC C35 H352 SINGLE n 1.092 0.0100 0.970 0.0100 +CNC C35 H353 SINGLE n 1.092 0.0100 0.970 0.0100 +CNC C36 H361 SINGLE n 1.092 0.0100 0.976 0.0200 +CNC C36 H362 SINGLE n 1.092 0.0100 0.976 0.0200 +CNC C36 H363 SINGLE n 1.092 0.0100 0.976 0.0200 +CNC C37 H371 SINGLE n 1.092 0.0100 0.970 0.0132 +CNC C37 H372 SINGLE n 1.092 0.0100 0.970 0.0132 +CNC N40 H401 SINGLE n 1.013 0.0120 0.887 0.0200 +CNC N40 H402 SINGLE n 1.013 0.0120 0.887 0.0200 +CNC C8 H8 SINGLE n 1.092 0.0100 0.993 0.0100 +CNC C41 H411 SINGLE n 1.092 0.0100 0.985 0.0191 +CNC C41 H412 SINGLE n 1.092 0.0100 0.985 0.0191 +CNC C42 H421 SINGLE n 1.092 0.0100 0.968 0.0146 +CNC C42 H422 SINGLE n 1.092 0.0100 0.968 0.0146 +CNC N45 H451 SINGLE n 1.013 0.0120 0.887 0.0200 +CNC N45 H452 SINGLE n 1.013 0.0120 0.887 0.0200 +CNC C10 H10 SINGLE n 1.085 0.0150 0.943 0.0200 +CNC C46 H461 SINGLE n 1.092 0.0100 0.976 0.0200 +CNC C46 H462 SINGLE n 1.092 0.0100 0.976 0.0200 +CNC C46 H463 SINGLE n 1.092 0.0100 0.976 0.0200 +CNC C47 H471 SINGLE n 1.092 0.0100 0.976 0.0200 +CNC C47 H472 SINGLE n 1.092 0.0100 0.976 0.0200 +CNC C47 H473 SINGLE n 1.092 0.0100 0.976 0.0200 +CNC C13 H13 SINGLE n 1.092 0.0100 0.993 0.0100 +CNC C48 H481 SINGLE n 1.092 0.0100 0.985 0.0191 +CNC C48 H482 SINGLE n 1.092 0.0100 0.985 0.0191 +CNC C49 H491 SINGLE n 1.092 0.0100 0.968 0.0146 +CNC C49 H492 SINGLE n 1.092 0.0100 0.968 0.0146 +CNC N52 H521 SINGLE n 1.013 0.0120 0.887 0.0200 +CNC N52 H522 SINGLE n 1.013 0.0120 0.887 0.0200 +CNC C53 H531 SINGLE n 1.092 0.0100 0.970 0.0100 +CNC C53 H532 SINGLE n 1.092 0.0100 0.970 0.0100 +CNC C53 H533 SINGLE n 1.092 0.0100 0.970 0.0100 +CNC C54 H541 SINGLE n 1.092 0.0100 0.976 0.0200 +CNC C54 H542 SINGLE n 1.092 0.0100 0.976 0.0200 +CNC C54 H543 SINGLE n 1.092 0.0100 0.976 0.0200 +CNC C55 H551 SINGLE n 1.092 0.0100 0.978 0.0105 +CNC C55 H552 SINGLE n 1.092 0.0100 0.978 0.0105 +CNC C56 H561 SINGLE n 1.092 0.0100 0.968 0.0146 +CNC C56 H562 SINGLE n 1.092 0.0100 0.968 0.0146 +CNC N59 H59 SINGLE n 1.013 0.0120 0.874 0.0200 +CNC C18 H18 SINGLE n 1.092 0.0100 0.995 0.0100 +CNC C60 H601 SINGLE n 1.092 0.0100 0.975 0.0153 +CNC C60 H602 SINGLE n 1.092 0.0100 0.975 0.0153 +CNC N62 H621 SINGLE n 1.013 0.0120 0.887 0.0200 +CNC N62 H622 SINGLE n 1.013 0.0120 0.887 0.0200 +CNC C19 H1 SINGLE n 1.092 0.0100 0.988 0.0162 +CNC C1P H1P1 SINGLE n 1.092 0.0100 0.986 0.0113 +CNC C1P H1P2 SINGLE n 1.092 0.0100 0.986 0.0113 +CNC C2P H2P SINGLE n 1.092 0.0100 0.994 0.0133 +CNC C3P H3P1 SINGLE n 1.092 0.0100 0.972 0.0156 +CNC C3P H3P2 SINGLE n 1.092 0.0100 0.972 0.0156 +CNC C3P H3P3 SINGLE n 1.092 0.0100 0.972 0.0156 +CNC C3R H3R SINGLE n 1.092 0.0100 0.986 0.0150 +CNC C2R H2R SINGLE n 1.092 0.0100 0.991 0.0200 +CNC O7R HOR7 SINGLE n 0.972 0.0180 0.839 0.0200 +CNC C1R H1R SINGLE n 1.092 0.0100 0.994 0.0114 +CNC C4R H4R SINGLE n 1.092 0.0100 0.990 0.0200 +CNC C5R H5R1 SINGLE n 1.092 0.0100 0.979 0.0200 +CNC C5R H5R2 SINGLE n 1.092 0.0100 0.979 0.0200 +CNC O8R HOR8 SINGLE n 0.972 0.0180 0.846 0.0200 +CNC C2B H2B SINGLE n 1.085 0.0150 0.939 0.0149 +CNC C4B H4B SINGLE n 1.085 0.0150 0.944 0.0158 +CNC C5M HM51 SINGLE n 1.092 0.0100 0.972 0.0144 +CNC C5M HM52 SINGLE n 1.092 0.0100 0.972 0.0144 +CNC C5M HM53 SINGLE n 1.092 0.0100 0.972 0.0144 +CNC C6M HM61 SINGLE n 1.092 0.0100 0.972 0.0144 +CNC C6M HM62 SINGLE n 1.092 0.0100 0.972 0.0144 +CNC C6M HM63 SINGLE n 1.092 0.0100 0.972 0.0144 +CNC C7B H7B SINGLE n 1.085 0.0150 0.954 0.0153 loop_ _chem_comp_angle.comp_id @@ -605,365 +794,368 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CNC N1A C1A CO 180.000 3.000 -CNC C1A CO N24 90.000 3.000 -CNC C1A CO N21 90.000 3.000 -CNC C1A CO N22 90.000 3.000 -CNC C1A CO N23 90.000 3.000 -CNC N21 CO N22 90.000 3.000 -CNC N21 CO N23 180.000 3.000 -CNC N22 CO N23 90.000 3.000 -CNC N24 CO N21 90.000 3.000 -CNC N24 CO N22 180.000 3.000 -CNC N24 CO N23 90.000 3.000 -CNC CO N24 C19 120.000 3.000 -CNC CO N24 C16 120.000 3.000 -CNC C19 N24 C16 120.000 3.000 -CNC N24 C19 C1 116.500 3.000 -CNC N24 C19 C18 116.500 3.000 -CNC C1 C19 C18 120.000 3.000 -CNC C19 C1 C20 109.470 3.000 -CNC C19 C1 N21 111.600 3.000 -CNC C19 C1 C2 111.000 3.000 -CNC N21 C1 C2 111.600 3.000 -CNC C20 C1 N21 111.600 3.000 -CNC C20 C1 C2 111.000 3.000 -CNC C1 C20 H203 109.470 3.000 -CNC C1 C20 H202 109.470 3.000 -CNC C1 C20 H201 109.470 3.000 -CNC H203 C20 H202 109.470 3.000 -CNC H203 C20 H201 109.470 3.000 -CNC H202 C20 H201 109.470 3.000 -CNC C19 C18 H18 108.810 3.000 -CNC C19 C18 C60 109.470 3.000 -CNC C19 C18 C17 109.470 3.000 -CNC H18 C18 C60 108.340 3.000 -CNC H18 C18 C17 108.340 3.000 -CNC C60 C18 C17 111.000 3.000 -CNC C18 C60 H601 109.470 3.000 -CNC C18 C60 H602 109.470 3.000 -CNC C18 C60 C61 109.470 3.000 -CNC H601 C60 H602 107.900 3.000 -CNC H601 C60 C61 109.470 3.000 -CNC H602 C60 C61 109.470 3.000 -CNC C60 C61 N62 116.500 3.000 -CNC C60 C61 O63 120.500 3.000 -CNC N62 C61 O63 123.000 3.000 -CNC C61 N62 H622 120.000 3.000 -CNC C61 N62 H621 120.000 3.000 -CNC H622 N62 H621 120.000 3.000 -CNC C18 C17 C54 111.000 3.000 -CNC C18 C17 C16 109.470 3.000 -CNC C18 C17 C55 111.000 3.000 -CNC C54 C17 C16 109.470 3.000 -CNC C54 C17 C55 111.000 3.000 -CNC C16 C17 C55 109.470 3.000 -CNC C17 C54 H543 109.470 3.000 -CNC C17 C54 H542 109.470 3.000 -CNC C17 C54 H541 109.470 3.000 -CNC H543 C54 H542 109.470 3.000 -CNC H543 C54 H541 109.470 3.000 -CNC H542 C54 H541 109.470 3.000 -CNC C17 C16 C15 120.000 3.000 -CNC C17 C16 N24 116.500 3.000 -CNC C15 C16 N24 116.500 3.000 -CNC C16 C15 C53 120.000 3.000 -CNC C16 C15 C14 120.000 3.000 -CNC C53 C15 C14 120.000 3.000 -CNC C15 C53 H533 109.470 3.000 -CNC C15 C53 H532 109.470 3.000 -CNC C15 C53 H531 109.470 3.000 -CNC H533 C53 H532 109.470 3.000 -CNC H533 C53 H531 109.470 3.000 -CNC H532 C53 H531 109.470 3.000 -CNC C15 C14 N23 116.500 3.000 -CNC C15 C14 C13 120.000 3.000 -CNC N23 C14 C13 116.500 3.000 -CNC C14 N23 CO 120.000 3.000 -CNC C14 N23 C11 120.000 3.000 -CNC CO N23 C11 120.000 3.000 -CNC C14 C13 H13 108.810 3.000 -CNC C14 C13 C48 109.470 3.000 -CNC C14 C13 C12 109.470 3.000 -CNC H13 C13 C48 108.340 3.000 -CNC H13 C13 C12 108.340 3.000 -CNC C48 C13 C12 111.000 3.000 -CNC C13 C48 H481 109.470 3.000 -CNC C13 C48 H482 109.470 3.000 -CNC C13 C48 C49 111.000 3.000 -CNC H481 C48 H482 107.900 3.000 -CNC H481 C48 C49 109.470 3.000 -CNC H482 C48 C49 109.470 3.000 -CNC C48 C49 H491 109.470 3.000 -CNC C48 C49 H492 109.470 3.000 -CNC C48 C49 C50 109.470 3.000 -CNC H491 C49 H492 107.900 3.000 -CNC H491 C49 C50 109.470 3.000 -CNC H492 C49 C50 109.470 3.000 -CNC C49 C50 N52 116.500 3.000 -CNC C49 C50 O51 120.500 3.000 -CNC N52 C50 O51 123.000 3.000 -CNC C50 N52 H522 120.000 3.000 -CNC C50 N52 H521 120.000 3.000 -CNC H522 N52 H521 120.000 3.000 -CNC C13 C12 C46 111.000 3.000 -CNC C13 C12 C47 111.000 3.000 -CNC C13 C12 C11 109.470 3.000 -CNC C46 C12 C47 111.000 3.000 -CNC C46 C12 C11 109.470 3.000 -CNC C47 C12 C11 109.470 3.000 -CNC C12 C46 H463 109.470 3.000 -CNC C12 C46 H462 109.470 3.000 -CNC C12 C46 H461 109.470 3.000 -CNC H463 C46 H462 109.470 3.000 -CNC H463 C46 H461 109.470 3.000 -CNC H462 C46 H461 109.470 3.000 -CNC C12 C47 H473 109.470 3.000 -CNC C12 C47 H472 109.470 3.000 -CNC C12 C47 H471 109.470 3.000 -CNC H473 C47 H472 109.470 3.000 -CNC H473 C47 H471 109.470 3.000 -CNC H472 C47 H471 109.470 3.000 -CNC C12 C11 C10 120.000 3.000 -CNC C12 C11 N23 116.500 3.000 -CNC C10 C11 N23 116.500 3.000 -CNC C11 C10 H10 120.000 3.000 -CNC C11 C10 C9 120.000 3.000 -CNC H10 C10 C9 120.000 3.000 -CNC C10 C9 N22 116.500 3.000 -CNC C10 C9 C8 120.000 3.000 -CNC N22 C9 C8 116.500 3.000 -CNC C9 N22 CO 120.000 3.000 -CNC C9 N22 C6 120.000 3.000 -CNC CO N22 C6 120.000 3.000 -CNC C9 C8 H8 108.810 3.000 -CNC C9 C8 C41 109.470 3.000 -CNC C9 C8 C7 109.470 3.000 -CNC H8 C8 C41 108.340 3.000 -CNC H8 C8 C7 108.340 3.000 -CNC C41 C8 C7 111.000 3.000 -CNC C8 C41 H411 109.470 3.000 -CNC C8 C41 H412 109.470 3.000 -CNC C8 C41 C42 111.000 3.000 -CNC H411 C41 H412 107.900 3.000 -CNC H411 C41 C42 109.470 3.000 -CNC H412 C41 C42 109.470 3.000 -CNC C41 C42 H421 109.470 3.000 -CNC C41 C42 H422 109.470 3.000 -CNC C41 C42 C43 109.470 3.000 -CNC H421 C42 H422 107.900 3.000 -CNC H421 C42 C43 109.470 3.000 -CNC H422 C42 C43 109.470 3.000 -CNC C42 C43 N45 116.500 3.000 -CNC C42 C43 O44 120.500 3.000 -CNC N45 C43 O44 123.000 3.000 -CNC C43 N45 H452 120.000 3.000 -CNC C43 N45 H451 120.000 3.000 -CNC H452 N45 H451 120.000 3.000 -CNC C8 C7 C36 111.000 3.000 -CNC C8 C7 C37 111.000 3.000 -CNC C8 C7 C6 109.470 3.000 -CNC C36 C7 C37 111.000 3.000 -CNC C36 C7 C6 109.470 3.000 -CNC C37 C7 C6 109.470 3.000 -CNC C7 C36 H363 109.470 3.000 -CNC C7 C36 H362 109.470 3.000 -CNC C7 C36 H361 109.470 3.000 -CNC H363 C36 H362 109.470 3.000 -CNC H363 C36 H361 109.470 3.000 -CNC H362 C36 H361 109.470 3.000 -CNC C7 C37 H371 109.470 3.000 -CNC C7 C37 H372 109.470 3.000 -CNC C7 C37 C38 109.470 3.000 -CNC H371 C37 H372 107.900 3.000 -CNC H371 C37 C38 109.470 3.000 -CNC H372 C37 C38 109.470 3.000 -CNC C37 C38 N40 116.500 3.000 -CNC C37 C38 O39 120.500 3.000 -CNC N40 C38 O39 123.000 3.000 -CNC C38 N40 H402 120.000 3.000 -CNC C38 N40 H401 120.000 3.000 -CNC H402 N40 H401 120.000 3.000 -CNC C7 C6 C5 120.000 3.000 -CNC C7 C6 N22 116.500 3.000 -CNC C5 C6 N22 116.500 3.000 -CNC C6 C5 C35 120.000 3.000 -CNC C6 C5 C4 120.000 3.000 -CNC C35 C5 C4 120.000 3.000 -CNC C5 C35 H353 109.470 3.000 -CNC C5 C35 H352 109.470 3.000 -CNC C5 C35 H351 109.470 3.000 -CNC H353 C35 H352 109.470 3.000 -CNC H353 C35 H351 109.470 3.000 -CNC H352 C35 H351 109.470 3.000 -CNC C5 C4 C3 120.000 3.000 -CNC C5 C4 N21 116.500 3.000 -CNC C3 C4 N21 116.500 3.000 -CNC C4 C3 H3 108.810 3.000 -CNC C4 C3 C30 109.470 3.000 -CNC C4 C3 C2 109.470 3.000 -CNC H3 C3 C30 108.340 3.000 -CNC H3 C3 C2 108.340 3.000 -CNC C30 C3 C2 111.000 3.000 -CNC C3 C30 H301 109.470 3.000 -CNC C3 C30 H302 109.470 3.000 -CNC C3 C30 C31 111.000 3.000 -CNC H301 C30 H302 107.900 3.000 -CNC H301 C30 C31 109.470 3.000 -CNC H302 C30 C31 109.470 3.000 -CNC C30 C31 H311 109.470 3.000 -CNC C30 C31 H312 109.470 3.000 -CNC C30 C31 C32 109.470 3.000 -CNC H311 C31 H312 107.900 3.000 -CNC H311 C31 C32 109.470 3.000 -CNC H312 C31 C32 109.470 3.000 -CNC C31 C32 N33 116.500 3.000 -CNC C31 C32 O34 120.500 3.000 -CNC N33 C32 O34 123.000 3.000 -CNC C32 N33 H332 120.000 3.000 -CNC C32 N33 H331 120.000 3.000 -CNC H332 N33 H331 120.000 3.000 -CNC C3 C2 C26 111.000 3.000 -CNC C3 C2 C25 111.000 3.000 -CNC C3 C2 C1 111.000 3.000 -CNC C26 C2 C25 111.000 3.000 -CNC C26 C2 C1 111.000 3.000 -CNC C25 C2 C1 111.000 3.000 -CNC C2 C26 H261 109.470 3.000 -CNC C2 C26 H262 109.470 3.000 -CNC C2 C26 C27 109.470 3.000 -CNC H261 C26 H262 107.900 3.000 -CNC H261 C26 C27 109.470 3.000 -CNC H262 C26 C27 109.470 3.000 -CNC C26 C27 N29 116.500 3.000 -CNC C26 C27 O28 120.500 3.000 -CNC N29 C27 O28 123.000 3.000 -CNC C27 N29 H292 120.000 3.000 -CNC C27 N29 H291 120.000 3.000 -CNC H292 N29 H291 120.000 3.000 -CNC C2 C25 H253 109.470 3.000 -CNC C2 C25 H252 109.470 3.000 -CNC C2 C25 H251 109.470 3.000 -CNC H253 C25 H252 109.470 3.000 -CNC H253 C25 H251 109.470 3.000 -CNC H252 C25 H251 109.470 3.000 -CNC C4 N21 CO 120.000 3.000 -CNC C4 N21 C1 121.000 3.000 -CNC CO N21 C1 120.000 3.000 -CNC C17 C55 H551 109.470 3.000 -CNC C17 C55 H552 109.470 3.000 -CNC C17 C55 C56 111.000 3.000 -CNC H551 C55 H552 107.900 3.000 -CNC H551 C55 C56 109.470 3.000 -CNC H552 C55 C56 109.470 3.000 -CNC C55 C56 H561 109.470 3.000 -CNC C55 C56 H562 109.470 3.000 -CNC C55 C56 C57 109.470 3.000 -CNC H561 C56 H562 107.900 3.000 -CNC H561 C56 C57 109.470 3.000 -CNC H562 C56 C57 109.470 3.000 -CNC C56 C57 O58 120.500 3.000 -CNC C56 C57 N59 116.500 3.000 -CNC O58 C57 N59 123.000 3.000 -CNC C57 N59 H59 120.000 3.000 -CNC C57 N59 C1P 121.500 3.000 -CNC H59 N59 C1P 118.500 3.000 -CNC N59 C1P H1P1 109.470 3.000 -CNC N59 C1P H1P2 109.470 3.000 -CNC N59 C1P C2P 110.000 3.000 -CNC H1P1 C1P H1P2 107.900 3.000 -CNC H1P1 C1P C2P 109.470 3.000 -CNC H1P2 C1P C2P 109.470 3.000 -CNC C1P C2P H2P 108.340 3.000 -CNC C1P C2P C3P 111.000 3.000 -CNC C1P C2P O3 109.470 3.000 -CNC H2P C2P C3P 108.340 3.000 -CNC H2P C2P O3 109.470 3.000 -CNC C3P C2P O3 109.470 3.000 -CNC C2P C3P H3P3 109.470 3.000 -CNC C2P C3P H3P2 109.470 3.000 -CNC C2P C3P H3P1 109.470 3.000 -CNC H3P3 C3P H3P2 109.470 3.000 -CNC H3P3 C3P H3P1 109.470 3.000 -CNC H3P2 C3P H3P1 109.470 3.000 -CNC C2P O3 P 120.500 3.000 -CNC O3 P O4 108.200 3.000 -CNC O3 P O5 108.200 3.000 -CNC O3 P O2 102.600 3.000 -CNC O4 P O5 119.900 3.000 -CNC O4 P O2 108.200 3.000 -CNC O5 P O2 108.200 3.000 -CNC P O2 C3R 120.500 3.000 -CNC O2 C3R H3R 109.470 3.000 -CNC O2 C3R C4R 109.470 3.000 -CNC O2 C3R C2R 109.470 3.000 -CNC H3R C3R C4R 108.340 3.000 -CNC H3R C3R C2R 108.340 3.000 -CNC C4R C3R C2R 111.000 3.000 -CNC C3R C4R H4R 108.340 3.000 -CNC C3R C4R C5R 111.000 3.000 -CNC C3R C4R O6R 109.470 3.000 -CNC H4R C4R C5R 108.340 3.000 -CNC H4R C4R O6R 109.470 3.000 -CNC C5R C4R O6R 109.470 3.000 -CNC C4R C5R H5R1 109.470 3.000 -CNC C4R C5R H5R2 109.470 3.000 -CNC C4R C5R O8R 109.470 3.000 -CNC H5R1 C5R H5R2 107.900 3.000 -CNC H5R1 C5R O8R 109.470 3.000 -CNC H5R2 C5R O8R 109.470 3.000 -CNC C5R O8R HOR8 109.470 3.000 -CNC C4R O6R C1R 111.800 3.000 -CNC O6R C1R H1R 109.470 3.000 -CNC O6R C1R C2R 109.470 3.000 -CNC O6R C1R N1B 109.470 3.000 -CNC H1R C1R C2R 108.340 3.000 -CNC H1R C1R N1B 109.470 3.000 -CNC C2R C1R N1B 109.470 3.000 -CNC C1R C2R H2R 108.340 3.000 -CNC C1R C2R O7R 109.470 3.000 -CNC C1R C2R C3R 111.000 3.000 -CNC H2R C2R O7R 109.470 3.000 -CNC H2R C2R C3R 108.340 3.000 -CNC O7R C2R C3R 109.470 3.000 -CNC C2R O7R HOR7 109.470 3.000 -CNC C1R N1B C2B 126.000 3.000 -CNC C1R N1B C8B 126.000 3.000 -CNC C2B N1B C8B 108.000 3.000 -CNC N1B C2B H2B 126.000 3.000 -CNC N1B C2B N3B 108.000 3.000 -CNC H2B C2B N3B 126.000 3.000 -CNC C2B N3B C9B 108.000 3.000 -CNC N3B C9B C4B 132.000 3.000 -CNC N3B C9B C8B 108.000 3.000 -CNC C4B C9B C8B 120.000 3.000 -CNC C9B C4B H4B 120.000 3.000 -CNC C9B C4B C5B 120.000 3.000 -CNC H4B C4B C5B 120.000 3.000 -CNC C4B C5B C5M 120.000 3.000 -CNC C4B C5B C6B 120.000 3.000 -CNC C5M C5B C6B 120.000 3.000 -CNC C5B C5M HM53 109.470 3.000 -CNC C5B C5M HM52 109.470 3.000 -CNC C5B C5M HM51 109.470 3.000 -CNC HM53 C5M HM52 109.470 3.000 -CNC HM53 C5M HM51 109.470 3.000 -CNC HM52 C5M HM51 109.470 3.000 -CNC C5B C6B C6M 120.000 3.000 -CNC C5B C6B C7B 120.000 3.000 -CNC C6M C6B C7B 120.000 3.000 -CNC C6B C6M HM63 109.470 3.000 -CNC C6B C6M HM62 109.470 3.000 -CNC C6B C6M HM61 109.470 3.000 -CNC HM63 C6M HM62 109.470 3.000 -CNC HM63 C6M HM61 109.470 3.000 -CNC HM62 C6M HM61 109.470 3.000 -CNC C6B C7B H7B 120.000 3.000 -CNC C6B C7B C8B 120.000 3.000 -CNC H7B C7B C8B 120.000 3.000 -CNC C7B C8B N1B 132.000 3.000 -CNC C7B C8B C9B 120.000 3.000 -CNC N1B C8B C9B 108.000 3.000 +CNC CO N21 C1 125.9360 5.0 +CNC CO N21 C4 125.9360 5.0 +CNC CO N22 C6 125.6290 5.0 +CNC CO N22 C9 125.6290 5.0 +CNC CO N23 C11 125.6290 5.0 +CNC CO N23 C14 125.6290 5.0 +CNC CO N24 C16 125.9360 5.0 +CNC CO N24 C19 125.9360 5.0 +CNC CO C1A N1A 180.00 5.0 +CNC C1 N21 C4 108.128 3.00 +CNC C6 N22 C9 108.742 1.50 +CNC C11 N23 C14 108.742 1.50 +CNC C16 N24 C19 108.128 3.00 +CNC N21 C1 C20 110.055 3.00 +CNC N21 C1 C2 104.755 3.00 +CNC N21 C1 C19 108.813 3.00 +CNC C20 C1 C2 113.530 3.00 +CNC C20 C1 C19 111.229 3.00 +CNC C2 C1 C19 114.334 3.00 +CNC C1 C20 H201 109.484 1.50 +CNC C1 C20 H202 109.484 1.50 +CNC C1 C20 H203 109.484 1.50 +CNC H201 C20 H202 109.496 2.13 +CNC H201 C20 H203 109.496 2.13 +CNC H202 C20 H203 109.496 2.13 +CNC C1 C2 C25 113.530 3.00 +CNC C1 C2 C26 113.530 3.00 +CNC C1 C2 C3 104.595 3.00 +CNC C25 C2 C26 110.191 1.50 +CNC C25 C2 C3 114.132 1.50 +CNC C26 C2 C3 107.144 1.50 +CNC C2 C25 H251 109.469 1.50 +CNC C2 C25 H252 109.469 1.50 +CNC C2 C25 H253 109.469 1.50 +CNC H251 C25 H252 109.332 1.58 +CNC H251 C25 H253 109.332 1.58 +CNC H252 C25 H253 109.332 1.58 +CNC C2 C26 C27 115.051 1.50 +CNC C2 C26 H261 108.507 1.50 +CNC C2 C26 H262 108.507 1.50 +CNC C27 C26 H261 108.462 1.50 +CNC C27 C26 H262 108.462 1.50 +CNC H261 C26 H262 107.490 1.50 +CNC C26 C27 O28 121.175 2.80 +CNC C26 C27 N29 116.762 3.00 +CNC O28 C27 N29 122.063 1.50 +CNC C27 N29 H291 119.975 1.50 +CNC C27 N29 H292 119.975 1.50 +CNC H291 N29 H292 120.050 3.00 +CNC C2 C3 C30 118.950 1.50 +CNC C2 C3 C4 103.889 3.00 +CNC C2 C3 H3 108.277 1.50 +CNC C30 C3 C4 111.549 3.00 +CNC C30 C3 H3 109.515 1.50 +CNC C4 C3 H3 111.033 3.00 +CNC C3 C30 C31 114.209 3.00 +CNC C3 C30 H301 108.813 1.50 +CNC C3 C30 H302 108.813 1.50 +CNC C31 C30 H301 108.703 1.50 +CNC C31 C30 H302 108.703 1.50 +CNC H301 C30 H302 107.711 1.50 +CNC C30 C31 C32 113.468 3.00 +CNC C30 C31 H311 108.869 1.50 +CNC C30 C31 H312 108.869 1.50 +CNC C32 C31 H311 108.867 1.50 +CNC C32 C31 H312 108.867 1.50 +CNC H311 C31 H312 107.930 1.50 +CNC C31 C32 O34 120.409 1.50 +CNC C31 C32 N33 117.063 2.62 +CNC O34 C32 N33 122.527 1.50 +CNC C32 N33 H331 119.917 2.87 +CNC C32 N33 H332 119.917 2.87 +CNC H331 N33 H332 120.165 3.00 +CNC N21 C4 C3 112.289 2.95 +CNC N21 C4 C5 123.194 3.00 +CNC C3 C4 C5 124.518 3.00 +CNC C4 C5 C35 118.925 1.50 +CNC C4 C5 C6 122.150 3.00 +CNC C35 C5 C6 118.925 1.50 +CNC C5 C35 H351 109.470 1.50 +CNC C5 C35 H352 109.470 1.50 +CNC C5 C35 H353 109.470 1.50 +CNC H351 C35 H352 109.470 1.50 +CNC H351 C35 H353 109.470 1.50 +CNC H352 C35 H353 109.470 1.50 +CNC N22 C6 C5 123.098 1.50 +CNC N22 C6 C7 112.181 1.50 +CNC C5 C6 C7 124.721 3.00 +CNC C6 C7 C36 110.864 1.70 +CNC C6 C7 C37 111.549 3.00 +CNC C6 C7 C8 103.889 3.00 +CNC C36 C7 C37 110.778 1.50 +CNC C36 C7 C8 111.605 1.50 +CNC C37 C7 C8 106.147 3.00 +CNC C7 C36 H361 109.463 1.50 +CNC C7 C36 H362 109.463 1.50 +CNC C7 C36 H363 109.463 1.50 +CNC H361 C36 H362 109.332 1.58 +CNC H361 C36 H363 109.332 1.58 +CNC H362 C36 H363 109.332 1.58 +CNC C7 C37 C38 115.438 2.39 +CNC C7 C37 H371 108.418 1.50 +CNC C7 C37 H372 108.418 1.50 +CNC C38 C37 H371 108.462 1.50 +CNC C38 C37 H372 108.462 1.50 +CNC H371 C37 H372 107.490 1.50 +CNC C37 C38 O39 121.175 2.80 +CNC C37 C38 N40 116.762 3.00 +CNC O39 C38 N40 122.063 1.50 +CNC C38 N40 H401 119.975 1.50 +CNC C38 N40 H402 119.975 1.50 +CNC H401 N40 H402 120.050 3.00 +CNC C7 C8 C41 114.479 1.67 +CNC C7 C8 C9 103.889 3.00 +CNC C7 C8 H8 110.439 1.50 +CNC C41 C8 C9 111.549 3.00 +CNC C41 C8 H8 109.515 1.50 +CNC C9 C8 H8 111.033 3.00 +CNC C8 C41 C42 114.209 3.00 +CNC C8 C41 H411 108.813 1.50 +CNC C8 C41 H412 108.813 1.50 +CNC C42 C41 H411 108.703 1.50 +CNC C42 C41 H412 108.703 1.50 +CNC H411 C41 H412 107.711 1.50 +CNC C41 C42 C43 113.468 3.00 +CNC C41 C42 H421 108.869 1.50 +CNC C41 C42 H422 108.869 1.50 +CNC C43 C42 H421 108.867 1.50 +CNC C43 C42 H422 108.867 1.50 +CNC H421 C42 H422 107.930 1.50 +CNC C42 C43 O44 120.409 1.50 +CNC C42 C43 N45 117.063 2.62 +CNC O44 C43 N45 122.527 1.50 +CNC C43 N45 H451 119.917 2.87 +CNC C43 N45 H452 119.917 2.87 +CNC H451 N45 H452 120.165 3.00 +CNC N22 C9 C8 113.183 1.78 +CNC N22 C9 C10 123.425 3.00 +CNC C8 C9 C10 123.392 3.00 +CNC C9 C10 C11 124.283 3.00 +CNC C9 C10 H10 117.859 2.75 +CNC C11 C10 H10 117.859 2.75 +CNC N23 C11 C10 123.534 3.00 +CNC N23 C11 C12 113.814 1.50 +CNC C10 C11 C12 122.652 2.57 +CNC C11 C12 C46 110.864 1.70 +CNC C11 C12 C47 110.864 1.70 +CNC C11 C12 C13 103.889 3.00 +CNC C46 C12 C47 109.315 1.50 +CNC C46 C12 C13 112.404 3.00 +CNC C47 C12 C13 112.404 3.00 +CNC C12 C46 H461 109.464 1.50 +CNC C12 C46 H462 109.464 1.50 +CNC C12 C46 H463 109.464 1.50 +CNC H461 C46 H462 109.332 1.58 +CNC H461 C46 H463 109.332 1.58 +CNC H462 C46 H463 109.332 1.58 +CNC C12 C47 H471 109.464 1.50 +CNC C12 C47 H472 109.464 1.50 +CNC C12 C47 H473 109.464 1.50 +CNC H471 C47 H472 109.332 1.58 +CNC H471 C47 H473 109.332 1.58 +CNC H472 C47 H473 109.332 1.58 +CNC C12 C13 C48 115.886 3.00 +CNC C12 C13 C14 103.889 3.00 +CNC C12 C13 H13 110.273 1.50 +CNC C48 C13 C14 111.549 3.00 +CNC C48 C13 H13 109.515 1.50 +CNC C14 C13 H13 111.033 3.00 +CNC C13 C48 C49 114.209 3.00 +CNC C13 C48 H481 108.813 1.50 +CNC C13 C48 H482 108.813 1.50 +CNC C49 C48 H481 108.703 1.50 +CNC C49 C48 H482 108.703 1.50 +CNC H481 C48 H482 107.711 1.50 +CNC C48 C49 C50 113.468 3.00 +CNC C48 C49 H491 108.869 1.50 +CNC C48 C49 H492 108.869 1.50 +CNC C50 C49 H491 108.867 1.50 +CNC C50 C49 H492 108.867 1.50 +CNC H491 C49 H492 107.930 1.50 +CNC C49 C50 O51 120.409 1.50 +CNC C49 C50 N52 117.063 2.62 +CNC O51 C50 N52 122.527 1.50 +CNC C50 N52 H521 119.917 2.87 +CNC C50 N52 H522 119.917 2.87 +CNC H521 N52 H522 120.165 3.00 +CNC N23 C14 C13 111.833 1.78 +CNC N23 C14 C15 123.272 1.50 +CNC C13 C14 C15 124.895 3.00 +CNC C14 C15 C53 118.925 1.50 +CNC C14 C15 C16 122.150 3.00 +CNC C53 C15 C16 118.925 1.50 +CNC C15 C53 H531 109.470 1.50 +CNC C15 C53 H532 109.470 1.50 +CNC C15 C53 H533 109.470 1.50 +CNC H531 C53 H532 109.470 1.50 +CNC H531 C53 H533 109.470 1.50 +CNC H532 C53 H533 109.470 1.50 +CNC N24 C16 C15 123.194 3.00 +CNC N24 C16 C17 112.289 2.95 +CNC C15 C16 C17 124.518 3.00 +CNC C16 C17 C54 110.864 1.70 +CNC C16 C17 C55 111.549 3.00 +CNC C16 C17 C18 103.889 3.00 +CNC C54 C17 C55 109.774 1.50 +CNC C54 C17 C18 111.996 1.50 +CNC C55 C17 C18 110.822 1.50 +CNC C17 C54 H541 109.463 1.50 +CNC C17 C54 H542 109.463 1.50 +CNC C17 C54 H543 109.463 1.50 +CNC H541 C54 H542 109.332 1.58 +CNC H541 C54 H543 109.332 1.58 +CNC H542 C54 H543 109.332 1.58 +CNC C17 C55 C56 115.629 1.50 +CNC C17 C55 H551 108.531 1.50 +CNC C17 C55 H552 108.531 1.50 +CNC C56 C55 H551 108.376 1.50 +CNC C56 C55 H552 108.376 1.50 +CNC H551 C55 H552 107.571 1.50 +CNC C55 C56 C57 113.194 3.00 +CNC C55 C56 H561 109.494 1.50 +CNC C55 C56 H562 109.494 1.50 +CNC C57 C56 H561 109.407 1.50 +CNC C57 C56 H562 109.407 1.50 +CNC H561 C56 H562 107.930 1.50 +CNC C56 C57 O58 121.526 2.07 +CNC C56 C57 N59 116.443 2.17 +CNC O58 C57 N59 122.032 1.50 +CNC C57 N59 C1P 123.276 3.00 +CNC C57 N59 H59 118.025 3.00 +CNC C1P N59 H59 118.699 1.50 +CNC C17 C18 C60 115.816 1.50 +CNC C17 C18 C19 104.595 3.00 +CNC C17 C18 H18 107.985 1.50 +CNC C60 C18 C19 114.226 3.00 +CNC C60 C18 H18 108.011 1.50 +CNC C19 C18 H18 107.700 2.40 +CNC C18 C60 C61 112.782 3.00 +CNC C18 C60 H601 108.983 1.50 +CNC C18 C60 H602 108.983 1.50 +CNC C61 C60 H601 108.950 1.50 +CNC C61 C60 H602 108.950 1.50 +CNC H601 C60 H602 107.658 1.50 +CNC C60 C61 O63 120.779 1.50 +CNC C60 C61 N62 116.858 1.50 +CNC O63 C61 N62 122.364 1.50 +CNC C61 N62 H621 119.975 1.50 +CNC C61 N62 H622 119.975 1.50 +CNC H621 N62 H622 120.050 3.00 +CNC N24 C19 C1 108.813 3.00 +CNC N24 C19 C18 104.755 3.00 +CNC N24 C19 H1 110.121 1.50 +CNC C1 C19 C18 114.334 3.00 +CNC C1 C19 H1 108.123 1.50 +CNC C18 C19 H1 110.152 2.22 +CNC N59 C1P C2P 112.555 3.00 +CNC N59 C1P H1P1 108.796 1.50 +CNC N59 C1P H1P2 108.796 1.50 +CNC C2P C1P H1P1 108.903 1.50 +CNC C2P C1P H1P2 108.903 1.50 +CNC H1P1 C1P H1P2 108.043 1.50 +CNC C1P C2P C3P 112.612 3.00 +CNC C1P C2P O3 108.543 3.00 +CNC C1P C2P H2P 108.403 3.00 +CNC C3P C2P O3 109.010 1.50 +CNC C3P C2P H2P 109.577 1.50 +CNC O3 C2P H2P 109.940 1.50 +CNC C2P C3P H3P1 109.477 1.50 +CNC C2P C3P H3P2 109.477 1.50 +CNC C2P C3P H3P3 109.477 1.50 +CNC H3P1 C3P H3P2 109.425 1.50 +CNC H3P1 C3P H3P3 109.425 1.50 +CNC H3P2 C3P H3P3 109.425 1.50 +CNC C2P O3 P 120.743 1.50 +CNC O3 P O4 108.942 3.00 +CNC O3 P O5 108.942 3.00 +CNC O3 P O2 99.698 1.50 +CNC O4 P O5 118.304 1.50 +CNC O4 P O2 109.493 3.00 +CNC O5 P O2 109.493 3.00 +CNC P O2 C3R 121.082 1.50 +CNC O2 C3R C2R 111.755 2.80 +CNC O2 C3R C4R 109.279 2.42 +CNC O2 C3R H3R 110.576 1.50 +CNC C2R C3R C4R 102.511 1.50 +CNC C2R C3R H3R 110.368 2.92 +CNC C4R C3R H3R 110.726 2.46 +CNC C3R C2R O7R 112.059 3.00 +CNC C3R C2R C1R 101.348 1.50 +CNC C3R C2R H2R 110.368 2.92 +CNC O7R C2R C1R 110.814 3.00 +CNC O7R C2R H2R 110.904 1.50 +CNC C1R C2R H2R 110.342 1.91 +CNC C2R O7R HOR7 109.217 3.00 +CNC C2R C1R O6R 106.114 1.65 +CNC C2R C1R N1B 113.836 2.21 +CNC C2R C1R H1R 109.222 1.50 +CNC O6R C1R N1B 108.593 1.50 +CNC O6R C1R H1R 109.833 2.53 +CNC N1B C1R H1R 109.130 1.50 +CNC C1R O6R C4R 109.502 2.85 +CNC C3R C4R O6R 105.543 1.50 +CNC C3R C4R C5R 114.817 2.32 +CNC C3R C4R H4R 109.150 1.50 +CNC O6R C4R C5R 109.116 1.52 +CNC O6R C4R H4R 109.120 1.50 +CNC C5R C4R H4R 108.980 1.50 +CNC C4R C5R O8R 111.425 3.00 +CNC C4R C5R H5R1 109.295 2.17 +CNC C4R C5R H5R2 109.295 2.17 +CNC O8R C5R H5R1 109.289 1.50 +CNC O8R C5R H5R2 109.289 1.50 +CNC H5R1 C5R H5R2 108.243 3.00 +CNC C5R O8R HOR8 109.004 3.00 +CNC C1R N1B C8B 126.742 3.00 +CNC C1R N1B C2B 126.845 3.00 +CNC C8B N1B C2B 106.414 1.50 +CNC N1B C8B C9B 106.420 1.50 +CNC N1B C8B C7B 132.299 1.74 +CNC C9B C8B C7B 121.281 1.50 +CNC N1B C2B N3B 112.636 1.50 +CNC N1B C2B H2B 122.941 3.00 +CNC N3B C2B H2B 124.423 1.50 +CNC C2B N3B C9B 105.259 1.50 +CNC C8B C9B N3B 109.271 3.00 +CNC C8B C9B C4B 120.181 1.50 +CNC N3B C9B C4B 130.548 1.50 +CNC C9B C4B C5B 119.252 1.50 +CNC C9B C4B H4B 120.513 1.50 +CNC C5B C4B H4B 120.235 1.50 +CNC C4B C5B C5M 119.582 1.50 +CNC C4B C5B C6B 120.222 1.50 +CNC C5M C5B C6B 120.196 1.50 +CNC C5B C5M HM51 109.570 1.50 +CNC C5B C5M HM52 109.570 1.50 +CNC C5B C5M HM53 109.570 1.50 +CNC HM51 C5M HM52 109.334 1.91 +CNC HM51 C5M HM53 109.334 1.91 +CNC HM52 C5M HM53 109.334 1.91 +CNC C5B C6B C6M 120.196 1.50 +CNC C5B C6B C7B 120.222 1.50 +CNC C6M C6B C7B 119.582 1.50 +CNC C6B C6M HM61 109.570 1.50 +CNC C6B C6M HM62 109.570 1.50 +CNC C6B C6M HM63 109.570 1.50 +CNC HM61 C6M HM62 109.334 1.91 +CNC HM61 C6M HM63 109.334 1.91 +CNC HM62 C6M HM63 109.334 1.91 +CNC C8B C7B C6B 118.842 1.50 +CNC C8B C7B H7B 120.938 1.50 +CNC C6B C7B H7B 120.219 1.50 +CNC N21 CO N22 89.81 1.23 +CNC N21 CO N23 172.69 3.5 +CNC N21 CO N24 89.81 1.23 +CNC N21 CO C1A 93.6 2.5 +CNC N22 CO N23 89.81 1.23 +CNC N22 CO N24 172.69 3.5 +CNC N22 CO C1A 93.6 2.5 +CNC N23 CO N24 89.81 1.23 +CNC N23 CO C1A 93.6 2.5 +CNC N24 CO C1A 93.6 2.5 loop_ _chem_comp_tor.comp_id @@ -975,99 +1167,94 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CNC var_1 N1A C1A CO N21 180.000 20.000 3 -CNC var_2 C1 N21 CO N24 0.000 20.000 3 -CNC var_3 C6 N22 CO N21 0.000 20.000 3 -CNC var_4 C14 N23 CO N24 0.000 20.000 3 -CNC var_5 C19 N24 CO N21 0.000 20.000 3 -CNC var_6 CO N24 C16 C17 180.000 20.000 2 -CNC var_7 CO N24 C19 C18 180.000 20.000 2 -CNC var_8 N24 C19 C1 C20 89.881 20.000 3 -CNC var_9 C19 C1 C2 C3 151.478 20.000 3 -CNC var_10 C19 C1 C20 H201 -32.844 20.000 3 -CNC var_11 N24 C19 C18 C17 180.000 20.000 3 -CNC var_12 C19 C18 C60 C61 180.000 20.000 3 -CNC var_13 C18 C60 C61 O63 180.000 20.000 3 -CNC CONST_1 C60 C61 N62 H621 180.000 0.000 0 -CNC var_14 C19 C18 C17 C55 -137.665 20.000 3 -CNC var_15 C18 C17 C54 H541 156.742 20.000 3 -CNC var_16 C18 C17 C16 C15 -148.172 20.000 3 -CNC var_17 C17 C16 C15 C14 170.875 20.000 3 -CNC var_18 C16 C15 C53 H531 91.318 20.000 3 -CNC var_19 C16 C15 C14 C13 -158.417 20.000 3 -CNC var_20 C15 C14 N23 CO 180.000 20.000 2 -CNC var_21 C14 N23 C11 C12 180.000 20.000 2 -CNC var_22 C15 C14 C13 C12 180.000 20.000 3 -CNC var_23 C14 C13 C48 C49 180.000 20.000 3 -CNC var_24 C13 C48 C49 C50 180.000 20.000 3 -CNC var_25 C48 C49 C50 O51 180.000 20.000 3 -CNC CONST_2 C49 C50 N52 H521 180.000 0.000 0 -CNC var_26 C14 C13 C12 C11 14.074 20.000 3 -CNC var_27 C13 C12 C46 H461 166.295 20.000 3 -CNC var_28 C13 C12 C47 H471 -53.424 20.000 3 -CNC var_29 C13 C12 C11 C10 160.317 20.000 3 -CNC var_30 C12 C11 C10 C9 174.608 20.000 3 -CNC var_31 C11 C10 C9 C8 170.178 20.000 3 -CNC var_32 C10 C9 N22 CO 180.000 20.000 2 -CNC var_33 C9 N22 C6 C7 180.000 20.000 2 -CNC var_34 C10 C9 C8 C7 180.000 20.000 3 -CNC var_35 C9 C8 C41 C42 180.000 20.000 3 -CNC var_36 C8 C41 C42 C43 180.000 20.000 3 -CNC var_37 C41 C42 C43 O44 180.000 20.000 3 -CNC CONST_3 C42 C43 N45 H451 180.000 0.000 0 -CNC var_38 C9 C8 C7 C6 -15.529 20.000 3 -CNC var_39 C8 C7 C36 H361 -167.103 20.000 3 -CNC var_40 C8 C7 C37 C38 68.452 20.000 3 -CNC var_41 C7 C37 C38 O39 180.000 20.000 3 -CNC CONST_4 C37 C38 N40 H401 180.000 0.000 0 -CNC var_42 C8 C7 C6 C5 -153.566 20.000 3 -CNC var_43 C7 C6 C5 C4 173.756 20.000 3 -CNC var_44 C6 C5 C35 H351 87.806 20.000 3 -CNC var_45 C6 C5 C4 N21 14.361 20.000 3 -CNC var_46 C5 C4 C3 C2 180.000 20.000 3 -CNC var_47 C4 C3 C30 C31 180.000 20.000 3 -CNC var_48 C3 C30 C31 C32 180.000 20.000 3 -CNC var_49 C30 C31 C32 O34 180.000 20.000 3 -CNC CONST_5 C31 C32 N33 H331 180.000 0.000 0 -CNC var_50 C4 C3 C2 C25 -148.895 20.000 3 -CNC var_51 C3 C2 C26 C27 53.863 20.000 3 -CNC var_52 C2 C26 C27 O28 180.000 20.000 3 -CNC CONST_6 C26 C27 N29 H291 180.000 0.000 0 -CNC var_53 C3 C2 C25 H251 164.576 20.000 3 -CNC var_54 C5 C4 N21 CO 180.000 20.000 2 -CNC var_55 C4 N21 C1 C19 -147.161 20.000 3 -CNC var_56 C18 C17 C55 C56 -58.955 20.000 3 -CNC var_57 C17 C55 C56 C57 180.000 20.000 3 -CNC var_58 C55 C56 C57 N59 180.000 20.000 3 -CNC var_59 C56 C57 N59 C1P 180.000 20.000 2 -CNC var_60 C57 N59 C1P C2P 0.000 20.000 3 -CNC var_61 N59 C1P C2P O3 180.000 20.000 3 -CNC var_62 C1P C2P C3P H3P1 180.000 20.000 3 -CNC var_63 C1P C2P O3 P 128.708 20.000 3 -CNC var_64 C2P O3 P O2 176.676 20.000 3 -CNC var_65 O3 P O2 C3R -174.997 20.000 3 -CNC var_66 P O2 C3R C4R -123.314 20.000 3 -CNC var_67 O2 C3R C2R C1R 180.000 20.000 3 -CNC var_68 O2 C3R C4R O6R 180.000 20.000 3 -CNC var_69 C3R C4R C5R O8R 180.000 20.000 3 -CNC var_70 C4R C5R O8R HOR8 -179.966 20.000 3 -CNC var_71 C3R C4R O6R C1R 40.382 20.000 3 -CNC var_72 C4R O6R C1R N1B 78.415 20.000 3 -CNC var_73 O6R C1R C2R O7R 180.000 20.000 3 -CNC var_74 C1R C2R O7R HOR7 65.327 20.000 3 -CNC var_75 O6R C1R N1B C2B -13.945 20.000 3 -CNC CONST_7 C1R N1B C8B C7B 180.000 0.000 0 -CNC CONST_8 C1R N1B C2B N3B 180.000 0.000 0 -CNC CONST_9 N1B C2B N3B C9B 0.000 0.000 0 -CNC CONST_10 C2B N3B C9B C4B 180.000 0.000 0 -CNC CONST_11 N3B C9B C4B C5B 180.000 0.000 0 -CNC CONST_12 C9B C4B C5B C6B 0.000 0.000 0 -CNC var_76 C4B C5B C5M HM51 90.043 20.000 3 -CNC CONST_13 C4B C5B C6B C7B 0.000 0.000 0 -CNC var_77 C5B C6B C6M HM61 89.991 20.000 3 -CNC CONST_14 C5B C6B C7B C8B 0.000 0.000 0 -CNC CONST_15 C6B C7B C8B N1B 180.000 0.000 0 -CNC CONST_16 C7B C8B C9B N3B 180.000 0.000 0 +CNC sp2_sp2_1 C5 C4 N21 C1 180.000 5.0 1 +CNC sp2_sp3_1 C4 N21 C1 C20 120.000 20.0 6 +CNC sp3_sp3_1 C2 C3 C30 C31 180.000 10.0 3 +CNC sp2_sp3_2 C5 C4 C3 C30 -60.000 20.0 6 +CNC sp3_sp3_2 C3 C30 C31 C32 180.000 10.0 3 +CNC sp2_sp3_3 O34 C32 C31 C30 120.000 20.0 6 +CNC sp2_sp2_2 C31 C32 N33 H331 180.000 5.0 2 +CNC sp2_sp2_3 N21 C4 C5 C35 180.000 5.0 2 +CNC sp2_sp3_4 C4 C5 C35 H351 0.000 20.0 6 +CNC sp2_sp2_4 C35 C5 C6 N22 0.000 5.0 2 +CNC sp2_sp2_5 C5 C6 N22 C9 180.000 5.0 1 +CNC sp2_sp2_6 C10 C9 N22 C6 180.000 5.0 1 +CNC sp2_sp3_5 C5 C6 C7 C36 -60.000 20.0 6 +CNC sp3_sp3_3 H361 C36 C7 C37 -60.000 10.0 3 +CNC sp3_sp3_4 C38 C37 C7 C36 -60.000 10.0 3 +CNC sp3_sp3_5 C36 C7 C8 C41 60.000 10.0 3 +CNC sp2_sp3_6 O39 C38 C37 C7 120.000 20.0 6 +CNC sp2_sp2_7 C37 C38 N40 H401 180.000 5.0 2 +CNC sp3_sp3_6 C42 C41 C8 C7 180.000 10.0 3 +CNC sp2_sp3_7 C10 C9 C8 C41 -60.000 20.0 6 +CNC sp3_sp3_7 C8 C41 C42 C43 180.000 10.0 3 +CNC sp2_sp2_8 C10 C11 N23 C14 180.000 5.0 1 +CNC sp2_sp2_9 C15 C14 N23 C11 180.000 5.0 1 +CNC sp2_sp3_8 O44 C43 C42 C41 120.000 20.0 6 +CNC sp2_sp2_10 C42 C43 N45 H451 180.000 5.0 2 +CNC sp2_sp2_11 C11 C10 C9 N22 0.000 5.0 2 +CNC sp2_sp2_12 C9 C10 C11 N23 0.000 5.0 2 +CNC sp2_sp3_9 C10 C11 C12 C46 60.000 20.0 6 +CNC sp3_sp3_8 C47 C12 C46 H461 -60.000 10.0 3 +CNC sp3_sp3_9 C46 C12 C47 H471 -60.000 10.0 3 +CNC sp3_sp3_10 C46 C12 C13 C48 60.000 10.0 3 +CNC sp2_sp2_13 C15 C16 N24 C19 180.000 5.0 1 +CNC sp2_sp3_10 C16 N24 C19 C1 120.000 20.0 6 +CNC sp3_sp3_11 C12 C13 C48 C49 180.000 10.0 3 +CNC sp2_sp3_11 C15 C14 C13 C48 -60.000 20.0 6 +CNC sp3_sp3_12 C13 C48 C49 C50 180.000 10.0 3 +CNC sp2_sp3_12 O51 C50 C49 C48 120.000 20.0 6 +CNC sp2_sp2_14 C49 C50 N52 H521 180.000 5.0 2 +CNC sp2_sp2_15 N23 C14 C15 C53 180.000 5.0 2 +CNC sp2_sp3_13 C14 C15 C53 H531 0.000 20.0 6 +CNC sp2_sp2_16 C53 C15 C16 N24 0.000 5.0 2 +CNC sp2_sp3_14 C15 C16 C17 C54 -60.000 20.0 6 +CNC sp3_sp3_13 N21 C1 C20 H201 180.000 10.0 3 +CNC sp3_sp3_14 C20 C1 C2 C25 -60.000 10.0 3 +CNC sp3_sp3_15 C20 C1 C19 N24 60.000 10.0 3 +CNC sp3_sp3_16 C55 C17 C54 H541 60.000 10.0 3 +CNC sp3_sp3_17 C54 C17 C55 C56 60.000 10.0 3 +CNC sp3_sp3_18 C54 C17 C18 C60 60.000 10.0 3 +CNC sp3_sp3_19 C17 C55 C56 C57 180.000 10.0 3 +CNC sp2_sp3_15 O58 C57 C56 C55 120.000 20.0 6 +CNC sp2_sp2_17 C56 C57 N59 C1P 180.000 5.0 2 +CNC sp2_sp3_16 C57 N59 C1P C2P 120.000 20.0 6 +CNC sp3_sp3_20 C17 C18 C60 C61 180.000 10.0 3 +CNC sp3_sp3_21 C60 C18 C19 N24 180.000 10.0 3 +CNC sp2_sp3_17 O63 C61 C60 C18 120.000 20.0 6 +CNC sp2_sp2_18 C60 C61 N62 H621 180.000 5.0 2 +CNC sp3_sp3_22 N59 C1P C2P C3P 180.000 10.0 3 +CNC sp3_sp3_23 C1P C2P C3P H3P1 180.000 10.0 3 +CNC sp3_sp3_24 C1P C2P O3 P 180.000 10.0 3 +CNC sp3_sp3_25 C2P O3 P O4 60.000 10.0 3 +CNC sp3_sp3_26 C3R O2 P O3 -60.000 10.0 3 +CNC sp3_sp3_27 C25 C2 C3 C30 60.000 10.0 3 +CNC sp3_sp3_28 C26 C2 C25 H251 60.000 10.0 3 +CNC sp3_sp3_29 C25 C2 C26 C27 60.000 10.0 3 +CNC sp3_sp3_30 C2R C3R O2 P 180.000 10.0 3 +CNC sp3_sp3_31 O7R C2R C3R O2 60.000 10.0 3 +CNC sp3_sp3_32 O2 C3R C4R C5R 180.000 10.0 3 +CNC sp3_sp3_33 C3R C2R O7R HOR7 180.000 10.0 3 +CNC sp3_sp3_34 O6R C1R C2R O7R 60.000 10.0 3 +CNC sp3_sp3_35 C2R C1R O6R C4R 60.000 10.0 3 +CNC sp2_sp3_18 C8B N1B C1R C2R 150.000 20.0 6 +CNC sp3_sp3_36 C5R C4R O6R C1R 180.000 10.0 3 +CNC sp3_sp3_37 C3R C4R C5R O8R 180.000 10.0 3 +CNC sp3_sp3_38 C4R C5R O8R HOR8 180.000 10.0 3 +CNC const_0 C9B C8B N1B C1R 180.000 0.0 1 +CNC const_1 N3B C2B N1B C1R 180.000 0.0 1 +CNC const_2 N1B C8B C9B N3B 0.000 0.0 1 +CNC const_3 C6B C7B C8B N1B 180.000 0.0 1 +CNC const_4 N1B C2B N3B C9B 0.000 0.0 1 +CNC const_5 C8B C9B N3B C2B 0.000 0.0 1 +CNC const_6 C5B C4B C9B C8B 0.000 0.0 1 +CNC const_7 C9B C4B C5B C5M 180.000 0.0 1 +CNC sp2_sp3_19 C4B C5B C5M HM51 150.000 20.0 6 +CNC const_8 C5M C5B C6B C6M 0.000 0.0 1 +CNC sp2_sp3_20 C5B C6B C6M HM61 150.000 20.0 6 +CNC const_9 C6M C6B C7B C8B 180.000 0.0 1 +CNC sp2_sp3_21 O28 C27 C26 C2 120.000 20.0 6 +CNC sp2_sp2_19 C26 C27 N29 H291 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -1077,171 +1264,207 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -CNC chir_01 C1 N21 C20 C2 positiv . . . . . -CNC chir_02 C2 C1 C25 C26 negativ . . . . . -CNC chir_03 C3 C2 C30 C4 positiv . . . . . -CNC chir_04 C7 C6 C36 C37 negativ . . . . . -CNC chir_05 C8 C7 C41 C9 positiv . . . . . -CNC chir_06 C12 C11 C46 C47 negativ . . . . . -CNC chir_07 C13 C12 C48 C14 positiv . . . . . -CNC chir_08 C17 C16 C54 C55 positiv . . . . . -CNC chir_09 C18 C17 C60 C19 negativ . . . . . -CNC chir_10 C2P C1P C3P O3 negativ . . . . . -CNC chir_11 C3R O2 C2R C4R negativ . . . . . -CNC chir_12 C2R C3R O7R C1R negativ . . . . . -CNC chir_13 C1R C2R O6R N1B positiv . . . . . -CNC chir_14 C4R C3R O6R C5R positiv . . . . . -CNC chir_15 CO C1A . N21 cross4 N24 N23 N22 . . +CNC chir_1 C1 N21 C19 C2 negative +CNC chir_2 C2 C1 C3 C26 positive +CNC chir_3 C3 C4 C2 C30 positive +CNC chir_4 C7 C6 C8 C37 positive +CNC chir_5 C8 C9 C7 C41 positive +CNC chir_6 C12 C11 C13 C46 both +CNC chir_7 C13 C14 C12 C48 positive +CNC chir_8 C17 C16 C18 C55 negative +CNC chir_9 C18 C19 C17 C60 negative +CNC chir_10 C19 N24 C1 C18 negative +CNC chir_11 C2P O3 C1P C3P negative +CNC chir_12 P O2 O3 O5 both +CNC chir_13 C3R O2 C4R C2R positive +CNC chir_14 C2R O7R C1R C3R negative +CNC chir_15 C1R O6R N1B C2R positive +CNC chir_16 C4R O6R C3R C5R negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -CNC plan-1 N21 0.020 -CNC plan-1 CO 0.020 -CNC plan-1 C1 0.020 -CNC plan-1 C4 0.020 -CNC plan-2 N22 0.020 -CNC plan-2 CO 0.020 -CNC plan-2 C6 0.020 -CNC plan-2 C9 0.020 -CNC plan-3 N23 0.020 -CNC plan-3 CO 0.020 -CNC plan-3 C11 0.020 -CNC plan-3 C14 0.020 -CNC plan-4 N24 0.020 -CNC plan-4 CO 0.020 -CNC plan-4 C16 0.020 -CNC plan-4 C19 0.020 -CNC plan-5 C27 0.020 -CNC plan-5 C26 0.020 -CNC plan-5 O28 0.020 -CNC plan-5 N29 0.020 -CNC plan-5 H292 0.020 -CNC plan-5 H291 0.020 -CNC plan-6 N29 0.020 -CNC plan-6 C27 0.020 -CNC plan-6 H291 0.020 -CNC plan-6 H292 0.020 -CNC plan-7 C32 0.020 -CNC plan-7 C31 0.020 -CNC plan-7 O34 0.020 -CNC plan-7 N33 0.020 -CNC plan-7 H332 0.020 -CNC plan-7 H331 0.020 -CNC plan-8 N33 0.020 -CNC plan-8 C32 0.020 -CNC plan-8 H331 0.020 -CNC plan-8 H332 0.020 -CNC plan-9 C4 0.020 -CNC plan-9 N21 0.020 -CNC plan-9 C3 0.020 -CNC plan-9 C5 0.020 -CNC plan-10 C5 0.020 -CNC plan-10 C4 0.020 -CNC plan-10 C35 0.020 -CNC plan-10 C6 0.020 -CNC plan-11 C6 0.020 -CNC plan-11 N22 0.020 -CNC plan-11 C5 0.020 -CNC plan-11 C7 0.020 -CNC plan-12 C38 0.020 -CNC plan-12 C37 0.020 -CNC plan-12 O39 0.020 -CNC plan-12 N40 0.020 -CNC plan-12 H402 0.020 -CNC plan-12 H401 0.020 -CNC plan-13 N40 0.020 -CNC plan-13 C38 0.020 -CNC plan-13 H401 0.020 -CNC plan-13 H402 0.020 -CNC plan-14 C43 0.020 -CNC plan-14 C42 0.020 -CNC plan-14 O44 0.020 -CNC plan-14 N45 0.020 -CNC plan-14 H452 0.020 -CNC plan-14 H451 0.020 -CNC plan-15 N45 0.020 -CNC plan-15 C43 0.020 -CNC plan-15 H451 0.020 -CNC plan-15 H452 0.020 -CNC plan-16 C9 0.020 -CNC plan-16 N22 0.020 -CNC plan-16 C8 0.020 -CNC plan-16 C10 0.020 -CNC plan-16 H10 0.020 -CNC plan-17 C10 0.020 -CNC plan-17 C9 0.020 -CNC plan-17 C11 0.020 -CNC plan-17 H10 0.020 -CNC plan-18 C11 0.020 -CNC plan-18 N23 0.020 -CNC plan-18 C10 0.020 -CNC plan-18 C12 0.020 -CNC plan-18 H10 0.020 -CNC plan-19 C50 0.020 -CNC plan-19 C49 0.020 -CNC plan-19 O51 0.020 -CNC plan-19 N52 0.020 -CNC plan-19 H522 0.020 -CNC plan-19 H521 0.020 -CNC plan-20 N52 0.020 -CNC plan-20 C50 0.020 -CNC plan-20 H521 0.020 -CNC plan-20 H522 0.020 -CNC plan-21 C14 0.020 -CNC plan-21 N23 0.020 -CNC plan-21 C13 0.020 -CNC plan-21 C15 0.020 -CNC plan-22 C15 0.020 -CNC plan-22 C14 0.020 -CNC plan-22 C53 0.020 -CNC plan-22 C16 0.020 -CNC plan-23 C16 0.020 -CNC plan-23 N24 0.020 -CNC plan-23 C15 0.020 -CNC plan-23 C17 0.020 -CNC plan-24 C57 0.020 -CNC plan-24 C56 0.020 -CNC plan-24 O58 0.020 -CNC plan-24 N59 0.020 -CNC plan-24 H59 0.020 -CNC plan-25 N59 0.020 -CNC plan-25 C57 0.020 -CNC plan-25 C1P 0.020 -CNC plan-25 H59 0.020 -CNC plan-26 C61 0.020 -CNC plan-26 C60 0.020 -CNC plan-26 O63 0.020 -CNC plan-26 N62 0.020 -CNC plan-26 H622 0.020 -CNC plan-26 H621 0.020 -CNC plan-27 N62 0.020 -CNC plan-27 C61 0.020 -CNC plan-27 H621 0.020 -CNC plan-27 H622 0.020 -CNC plan-28 C19 0.020 -CNC plan-28 N24 0.020 -CNC plan-28 C1 0.020 -CNC plan-28 C18 0.020 -CNC plan-29 N1B 0.020 -CNC plan-29 C1R 0.020 -CNC plan-29 C8B 0.020 -CNC plan-29 C2B 0.020 -CNC plan-29 N3B 0.020 -CNC plan-29 C9B 0.020 -CNC plan-29 C7B 0.020 -CNC plan-29 C4B 0.020 -CNC plan-29 C5B 0.020 -CNC plan-29 C6B 0.020 -CNC plan-29 H2B 0.020 -CNC plan-29 H4B 0.020 -CNC plan-29 C5M 0.020 -CNC plan-29 C6M 0.020 -CNC plan-29 H7B 0.020 +CNC plan-26 CO 0.060 +CNC plan-26 N21 0.060 +CNC plan-26 C1 0.060 +CNC plan-26 C4 0.060 +CNC plan-27 CO 0.060 +CNC plan-27 N22 0.060 +CNC plan-27 C6 0.060 +CNC plan-27 C9 0.060 +CNC plan-28 CO 0.060 +CNC plan-28 N23 0.060 +CNC plan-28 C11 0.060 +CNC plan-28 C14 0.060 +CNC plan-29 CO 0.060 +CNC plan-29 N24 0.060 +CNC plan-29 C16 0.060 +CNC plan-29 C19 0.060 +CNC plan-1 C1R 0.020 +CNC plan-1 C2B 0.020 +CNC plan-1 C4B 0.020 +CNC plan-1 C7B 0.020 +CNC plan-1 C8B 0.020 +CNC plan-1 C9B 0.020 +CNC plan-1 H2B 0.020 +CNC plan-1 N1B 0.020 +CNC plan-1 N3B 0.020 +CNC plan-2 C4B 0.020 +CNC plan-2 C5B 0.020 +CNC plan-2 C5M 0.020 +CNC plan-2 C6B 0.020 +CNC plan-2 C6M 0.020 +CNC plan-2 C7B 0.020 +CNC plan-2 C8B 0.020 +CNC plan-2 C9B 0.020 +CNC plan-2 H4B 0.020 +CNC plan-2 H7B 0.020 +CNC plan-2 N1B 0.020 +CNC plan-2 N3B 0.020 +CNC plan-3 C26 0.020 +CNC plan-3 C27 0.020 +CNC plan-3 N29 0.020 +CNC plan-3 O28 0.020 +CNC plan-4 C27 0.020 +CNC plan-4 H291 0.020 +CNC plan-4 H292 0.020 +CNC plan-4 N29 0.020 +CNC plan-5 C31 0.020 +CNC plan-5 C32 0.020 +CNC plan-5 N33 0.020 +CNC plan-5 O34 0.020 +CNC plan-6 C32 0.020 +CNC plan-6 H331 0.020 +CNC plan-6 H332 0.020 +CNC plan-6 N33 0.020 +CNC plan-7 C3 0.020 +CNC plan-7 C4 0.020 +CNC plan-7 C5 0.020 +CNC plan-7 N21 0.020 +CNC plan-8 C35 0.020 +CNC plan-8 C4 0.020 +CNC plan-8 C5 0.020 +CNC plan-8 C6 0.020 +CNC plan-9 C5 0.020 +CNC plan-9 C6 0.020 +CNC plan-9 C7 0.020 +CNC plan-9 N22 0.020 +CNC plan-10 C37 0.020 +CNC plan-10 C38 0.020 +CNC plan-10 N40 0.020 +CNC plan-10 O39 0.020 +CNC plan-11 C38 0.020 +CNC plan-11 H401 0.020 +CNC plan-11 H402 0.020 +CNC plan-11 N40 0.020 +CNC plan-12 C42 0.020 +CNC plan-12 C43 0.020 +CNC plan-12 N45 0.020 +CNC plan-12 O44 0.020 +CNC plan-13 C43 0.020 +CNC plan-13 H451 0.020 +CNC plan-13 H452 0.020 +CNC plan-13 N45 0.020 +CNC plan-14 C10 0.020 +CNC plan-14 C8 0.020 +CNC plan-14 C9 0.020 +CNC plan-14 N22 0.020 +CNC plan-15 C10 0.020 +CNC plan-15 C11 0.020 +CNC plan-15 C9 0.020 +CNC plan-15 H10 0.020 +CNC plan-16 C10 0.020 +CNC plan-16 C11 0.020 +CNC plan-16 C12 0.020 +CNC plan-16 N23 0.020 +CNC plan-17 C49 0.020 +CNC plan-17 C50 0.020 +CNC plan-17 N52 0.020 +CNC plan-17 O51 0.020 +CNC plan-18 C50 0.020 +CNC plan-18 H521 0.020 +CNC plan-18 H522 0.020 +CNC plan-18 N52 0.020 +CNC plan-19 C13 0.020 +CNC plan-19 C14 0.020 +CNC plan-19 C15 0.020 +CNC plan-19 N23 0.020 +CNC plan-20 C14 0.020 +CNC plan-20 C15 0.020 +CNC plan-20 C16 0.020 +CNC plan-20 C53 0.020 +CNC plan-21 C15 0.020 +CNC plan-21 C16 0.020 +CNC plan-21 C17 0.020 +CNC plan-21 N24 0.020 +CNC plan-22 C56 0.020 +CNC plan-22 C57 0.020 +CNC plan-22 N59 0.020 +CNC plan-22 O58 0.020 +CNC plan-23 C1P 0.020 +CNC plan-23 C57 0.020 +CNC plan-23 H59 0.020 +CNC plan-23 N59 0.020 +CNC plan-24 C60 0.020 +CNC plan-24 C61 0.020 +CNC plan-24 N62 0.020 +CNC plan-24 O63 0.020 +CNC plan-25 C61 0.020 +CNC plan-25 H621 0.020 +CNC plan-25 H622 0.020 +CNC plan-25 N62 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CNC ring-1 N21 NO +CNC ring-1 C1 NO +CNC ring-1 C2 NO +CNC ring-1 C3 NO +CNC ring-1 C4 NO +CNC ring-2 N22 NO +CNC ring-2 C6 NO +CNC ring-2 C7 NO +CNC ring-2 C8 NO +CNC ring-2 C9 NO +CNC ring-3 N23 NO +CNC ring-3 C11 NO +CNC ring-3 C12 NO +CNC ring-3 C13 NO +CNC ring-3 C14 NO +CNC ring-4 N24 NO +CNC ring-4 C16 NO +CNC ring-4 C17 NO +CNC ring-4 C18 NO +CNC ring-4 C19 NO +CNC ring-5 C3R NO +CNC ring-5 C2R NO +CNC ring-5 C1R NO +CNC ring-5 O6R NO +CNC ring-5 C4R NO +CNC ring-6 N1B YES +CNC ring-6 C8B YES +CNC ring-6 C2B YES +CNC ring-6 N3B YES +CNC ring-6 C9B YES +CNC ring-7 C8B YES +CNC ring-7 C9B YES +CNC ring-7 C4B YES +CNC ring-7 C5B YES +CNC ring-7 C6B YES +CNC ring-7 C7B YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CNC acedrg 311 'dictionary generator' +CNC 'acedrg_database' 12 'data source' +CNC rdkit 2019.09.1 'Chemoinformatics tool' +CNC servalcat 0.4.93 'optimization tool' +CNC metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CNF.cif b/c/CNF.cif index 8b778f65a..d6ea72f51 100644 --- a/c/CNF.cif +++ b/c/CNF.cif @@ -7,42 +7,43 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CNF CNF 'OXO-IRON CLUSTER 3 ' NON-POLYMER 24 15 . +CNF CNF "OXO-IRON CLUSTER 3" NON-POLYMER 21 12 . data_comp_CNF loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CNF O2B O OH1 0.000 0.000 0.000 0.000 -CNF H2B H H 0.000 0.271 -0.496 0.757 -CNF FE2 FE FE 0.000 -1.553 -0.438 -0.764 -CNF O2A O OH1 0.000 -1.711 -2.055 -1.509 -CNF H2A H H 0.000 -2.485 -2.226 -2.024 -CNF O12 O O2 0.000 -1.192 1.301 -0.481 -CNF FE1 FE FE 0.000 -1.990 1.615 -2.064 -CNF O1U O OH1 0.000 -2.979 2.645 -0.981 -CNF H1U H H 0.000 -2.756 2.658 -0.062 -CNF O1B O OH1 0.000 -2.207 3.021 -3.138 -CNF H1B H H 0.000 -2.712 3.749 -2.809 -CNF O1A O OH1 0.000 -1.003 0.588 -3.145 -CNF H1A H H 0.000 -0.294 0.097 -2.757 -CNF O23 O O2 0.000 -1.999 0.533 0.681 -CNF FE3 FE FE 0.000 -3.700 0.040 0.355 -CNF OU O O 0.000 -3.071 0.374 -1.311 -CNF O13 O OH1 0.000 -4.089 -0.225 2.077 -CNF H13 H H 0.000 -3.404 -0.069 2.710 -CNF O3B O OH1 0.000 -3.177 -1.665 0.208 -CNF H3B H H 0.000 -2.258 -1.854 0.324 -CNF O3U O OH1 0.000 -4.221 1.746 0.499 -CNF H3U H H 0.000 -3.557 2.394 0.685 -CNF O3A O OH1 0.000 -5.332 -0.411 -0.215 -CNF H3A H H 0.000 -5.495 -0.381 -1.146 +CNF FE1 FE1 FE FE 7.00 -22.574 27.754 13.096 +CNF FE2 FE2 FE FE 8.00 -24.742 29.260 14.900 +CNF FE3 FE3 FE FE 8.00 -25.266 26.262 14.536 +CNF OU OU O O -2 -24.565 27.809 13.452 +CNF O3A O3A O O -1 -26.075 24.884 15.805 +CNF O3B O3B O O -1 -25.076 24.891 13.037 +CNF O3U O3U O O -1 -27.141 26.725 13.871 +CNF O23 O23 O O -2 -25.334 27.804 15.881 +CNF O13 O13 O O -1 -23.437 25.760 15.246 +CNF O12 O12 O O -2 -22.721 29.123 14.661 +CNF O1A O1A O O -1 -21.043 26.934 13.893 +CNF O1B O1B O O -1 -22.064 29.158 11.782 +CNF O1U O1U O O -1 -22.724 26.308 11.609 +CNF O2A O2A O O -1 -24.507 31.022 15.960 +CNF O2B O2B O O -1 -26.534 29.919 14.107 +CNF H3A H3A H H 0 -26.938 24.910 15.748 +CNF H3B H3B H H 0 -25.862 24.637 12.777 +CNF H3U H3U H H 0 -27.664 26.857 14.548 +CNF H13 H13 H H 0 -23.526 25.213 15.911 +CNF H1A H1A H H 0 -21.123 26.073 13.851 +CNF H1B H1B H H 0 -22.779 29.520 11.454 +CNF H1U H1U H H 0 -23.531 26.299 11.297 +CNF H2A H2A H H 0 -25.285 31.345 16.161 +CNF H2B H2B H H 0 -27.191 29.558 14.540 loop_ _chem_comp_tree.comp_id @@ -51,66 +52,93 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type CNF O2B n/a FE2 START -CNF H2B O2B . . +CNF H2B O2B . . CNF FE2 O2B O23 . CNF O2A FE2 H2A . -CNF H2A O2A . . +CNF H2A O2A . . CNF O12 FE2 FE1 . CNF FE1 O12 O1A . CNF O1U FE1 H1U . -CNF H1U O1U . . +CNF H1U O1U . . CNF O1B FE1 H1B . -CNF H1B O1B . . +CNF H1B O1B . . CNF O1A FE1 H1A . -CNF H1A O1A . . +CNF H1A O1A . . CNF O23 FE2 FE3 . CNF FE3 O23 O3A . -CNF OU FE3 . . +CNF OU FE3 . . CNF O13 FE3 H13 . -CNF H13 O13 . . +CNF H13 O13 . . CNF O3B FE3 H3B . -CNF H3B O3B . . +CNF H3B O3B . . CNF O3U FE3 H3U . -CNF H3U O3U . . +CNF H3U O3U . . CNF O3A FE3 H3A . -CNF H3A O3A . END -CNF FE1 OU . ADD -CNF FE2 OU . ADD +CNF H3A O3A . END +CNF FE1 OU . ADD +CNF FE2 OU . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CNF OU O +CNF O3A O(H) +CNF O3B O(H) +CNF O3U O(H) +CNF O23 O +CNF O13 O(H) +CNF O12 O +CNF O1A O(H) +CNF O1B O(H) +CNF O1U O(H) +CNF O2A O(H) +CNF O2B O(H) +CNF H3A H(O) +CNF H3B H(O) +CNF H3U H(O) +CNF H13 H(O) +CNF H1A H(O) +CNF H1B H(O) +CNF H1U H(O) +CNF H2A H(O) +CNF H2B H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CNF FE1 OU single 2.040 0.020 2.040 0.020 -CNF FE1 O12 single 1.870 0.020 1.870 0.020 -CNF O1A FE1 single 1.970 0.020 1.970 0.020 -CNF O1B FE1 single 1.970 0.020 1.970 0.020 -CNF O1U FE1 single 1.970 0.020 1.970 0.020 -CNF FE2 OU single 2.040 0.020 2.040 0.020 -CNF O23 FE2 single 1.870 0.020 1.870 0.020 -CNF O12 FE2 single 1.870 0.020 1.870 0.020 -CNF O2A FE2 single 1.970 0.020 1.970 0.020 -CNF FE2 O2B single 1.970 0.020 1.970 0.020 -CNF OU FE3 single 2.040 0.020 2.040 0.020 -CNF O3A FE3 single 1.970 0.020 1.970 0.020 -CNF O3B FE3 single 1.970 0.020 1.970 0.020 -CNF O3U FE3 single 1.970 0.020 1.970 0.020 -CNF FE3 O23 single 1.870 0.020 1.870 0.020 -CNF O13 FE3 single 1.970 0.020 1.970 0.020 -CNF H3A O3A single 0.970 0.012 0.967 0.020 -CNF H3B O3B single 0.970 0.012 0.967 0.020 -CNF H3U O3U single 0.970 0.012 0.967 0.020 -CNF H13 O13 single 0.970 0.012 0.967 0.020 -CNF H1A O1A single 0.970 0.012 0.967 0.020 -CNF H1B O1B single 0.970 0.012 0.967 0.020 -CNF H1U O1U single 0.970 0.012 0.967 0.020 -CNF H2A O2A single 0.970 0.012 0.967 0.020 -CNF H2B O2B single 0.970 0.012 0.967 0.020 +CNF FE1 OU SINGLE n 1.99 0.08 1.99 0.08 +CNF FE1 O12 SINGLE n 2.08 0.19 2.08 0.19 +CNF FE1 O1A SINGLE n 1.91 0.02 1.91 0.02 +CNF FE1 O1B SINGLE n 1.99 0.08 1.99 0.08 +CNF FE1 O1U SINGLE n 2.08 0.19 2.08 0.19 +CNF FE2 OU SINGLE n 2.07 0.15 2.07 0.15 +CNF FE2 O23 SINGLE n 1.84 0.04 1.84 0.04 +CNF FE2 O12 SINGLE n 2.07 0.15 2.07 0.15 +CNF FE2 O2A SINGLE n 2.07 0.15 2.07 0.15 +CNF FE2 O2B SINGLE n 2.07 0.15 2.07 0.15 +CNF FE3 OU SINGLE n 2.04 0.08 2.04 0.08 +CNF FE3 O3A SINGLE n 2.04 0.08 2.04 0.08 +CNF FE3 O3B SINGLE n 2.04 0.08 2.04 0.08 +CNF FE3 O3U SINGLE n 2.04 0.08 2.04 0.08 +CNF FE3 O23 SINGLE n 2.04 0.08 2.04 0.08 +CNF FE3 O13 SINGLE n 2.04 0.08 2.04 0.08 +CNF O3A H3A SINGLE n 0.972 0.0180 0.866 0.0200 +CNF O3B H3B SINGLE n 0.972 0.0180 0.866 0.0200 +CNF O3U H3U SINGLE n 0.972 0.0180 0.866 0.0200 +CNF O13 H13 SINGLE n 0.972 0.0180 0.866 0.0200 +CNF O1A H1A SINGLE n 0.972 0.0180 0.866 0.0200 +CNF O1B H1B SINGLE n 0.972 0.0180 0.866 0.0200 +CNF O1U H1U SINGLE n 0.972 0.0180 0.866 0.0200 +CNF O2A H2A SINGLE n 0.972 0.0180 0.866 0.0200 +CNF O2B H2B SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -119,97 +147,63 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CNF H2B O2B FE2 120.000 3.000 -CNF O2B FE2 O2A 90.000 3.000 -CNF O2B FE2 O12 90.000 3.000 -CNF O2B FE2 O23 90.000 3.000 -CNF O2B FE2 OU 90.000 3.000 -CNF O2A FE2 O12 180.000 3.000 -CNF O2A FE2 O23 60.000 3.000 -CNF O12 FE2 O23 120.000 3.000 -CNF O2A FE2 OU 120.000 3.000 -CNF O12 FE2 OU 60.000 3.000 -CNF O23 FE2 OU 60.000 3.000 -CNF FE2 O2A H2A 120.000 3.000 -CNF FE2 O12 FE1 120.000 3.000 -CNF O12 FE1 O1U 90.000 3.000 -CNF O12 FE1 O1B 144.000 3.000 -CNF O12 FE1 O1A 90.000 3.000 -CNF O12 FE1 OU 72.000 3.000 -CNF O1U FE1 O1B 90.000 3.000 -CNF O1U FE1 O1A 180.000 3.000 -CNF O1B FE1 O1A 90.000 3.000 -CNF O1U FE1 OU 90.000 3.000 -CNF O1B FE1 OU 144.000 3.000 -CNF O1A FE1 OU 90.000 3.000 -CNF FE1 O1U H1U 120.000 3.000 -CNF FE1 O1B H1B 120.000 3.000 -CNF FE1 O1A H1A 120.000 3.000 -CNF FE2 O23 FE3 120.000 3.000 -CNF O23 FE3 OU 90.000 3.000 -CNF O23 FE3 O13 90.000 3.000 -CNF O23 FE3 O3B 90.000 3.000 -CNF O23 FE3 O3U 90.000 3.000 -CNF O23 FE3 O3A 180.000 3.000 -CNF OU FE3 O13 180.000 3.000 -CNF OU FE3 O3B 90.000 3.000 -CNF O13 FE3 O3B 90.000 3.000 -CNF OU FE3 O3U 90.000 3.000 -CNF O13 FE3 O3U 90.000 3.000 -CNF O3B FE3 O3U 180.000 3.000 -CNF OU FE3 O3A 90.000 3.000 -CNF O13 FE3 O3A 90.000 3.000 -CNF O3B FE3 O3A 90.000 3.000 -CNF O3U FE3 O3A 90.000 3.000 -CNF FE3 OU FE1 120.000 3.000 -CNF FE3 OU FE2 120.000 3.000 -CNF FE1 OU FE2 120.000 3.000 -CNF FE3 O13 H13 120.000 3.000 -CNF FE3 O3B H3B 120.000 3.000 -CNF FE3 O3U H3U 120.000 3.000 -CNF FE3 O3A H3A 120.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -CNF var_1 H2B O2B FE2 O23 78.661 20.000 1 -CNF var_2 FE1 OU FE2 O12 0.000 20.000 1 -CNF var_3 H2A O2A FE2 OU 0.000 20.000 1 -CNF var_4 FE1 O12 FE2 OU 0.000 20.000 1 -CNF var_5 FE2 O12 FE1 OU 0.000 20.000 1 -CNF var_6 FE2 OU FE1 O12 0.000 20.000 1 -CNF var_7 H1U O1U FE1 O12 0.000 20.000 1 -CNF var_8 H1B O1B FE1 O1U 0.000 20.000 1 -CNF var_9 H1A O1A FE1 O12 0.000 20.000 1 -CNF var_10 FE3 O23 FE2 OU 0.000 20.000 1 -CNF var_11 FE2 O23 FE3 OU 0.000 20.000 1 -CNF var_12 FE2 OU FE3 O23 0.000 20.000 1 -CNF var_13 H13 O13 FE3 O23 0.000 20.000 1 -CNF var_14 H3B O3B FE3 O23 0.000 20.000 1 -CNF var_15 H3U O3U FE3 O23 0.000 20.000 1 -CNF var_16 H3A O3A FE3 OU 0.000 20.000 1 +CNF FE1 OU FE2 109.47 5.0 +CNF FE1 OU FE3 109.47 5.0 +CNF FE1 O12 FE2 109.47 5.0 +CNF FE1 O1A H1A 109.47 5.0 +CNF FE1 O1B H1B 109.47 5.0 +CNF FE1 O1U H1U 109.47 5.0 +CNF FE2 OU FE3 109.47 5.0 +CNF FE2 O23 FE3 109.47 5.0 +CNF FE2 O2A H2A 109.47 5.0 +CNF FE2 O2B H2B 109.47 5.0 +CNF FE3 O3A H3A 109.47 5.0 +CNF FE3 O3B H3B 109.47 5.0 +CNF FE3 O3U H3U 109.47 5.0 +CNF FE3 O13 H13 109.47 5.0 +CNF OU FE1 O12 89.95 7.81 +CNF OU FE1 O1A 119.02 12.09 +CNF OU FE1 O1B 119.02 12.09 +CNF OU FE1 O1U 89.95 7.81 +CNF O12 FE1 O1A 89.95 7.81 +CNF O12 FE1 O1B 89.95 7.81 +CNF O12 FE1 O1U 172.71 8.08 +CNF O1A FE1 O1B 119.02 12.09 +CNF O1A FE1 O1U 89.95 7.81 +CNF O1B FE1 O1U 89.95 7.81 +CNF OU FE2 O23 100.21 12.24 +CNF OU FE2 O12 86.84 6.19 +CNF OU FE2 O2A 153.67 13.35 +CNF OU FE2 O2B 86.84 6.19 +CNF O23 FE2 O12 100.21 12.24 +CNF O23 FE2 O2A 100.21 12.24 +CNF O23 FE2 O2B 100.21 12.24 +CNF O12 FE2 O2A 86.84 6.19 +CNF O12 FE2 O2B 153.67 13.35 +CNF O2A FE2 O2B 86.84 6.19 +CNF OU FE3 O3A 180.0 10.18 +CNF OU FE3 O3B 90.02 6.12 +CNF OU FE3 O3U 90.02 6.12 +CNF OU FE3 O23 90.02 6.12 +CNF OU FE3 O13 90.02 6.12 +CNF O3A FE3 O3B 90.02 6.12 +CNF O3A FE3 O3U 90.02 6.12 +CNF O3A FE3 O23 90.02 6.12 +CNF O3A FE3 O13 90.02 6.12 +CNF O3B FE3 O3U 90.02 6.12 +CNF O3B FE3 O23 180.0 10.18 +CNF O3B FE3 O13 90.02 6.12 +CNF O3U FE3 O23 90.02 6.12 +CNF O3U FE3 O13 180.0 10.18 +CNF O23 FE3 O13 90.02 6.12 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -CNF chir_01 OU FE1 FE2 FE3 negativ . . . . . -CNF chir_02 FE1 O1U O1A O12 cross5 OU . O1B . . -CNF chir_03 FE2 . . O12 cross6 OU O23 O2A . . -CNF chir_04 FE3 O23 O3A OU cross4 O3U O13 O3B . . +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CNF acedrg 311 'dictionary generator' +CNF 'acedrg_database' 12 'data source' +CNF rdkit 2019.09.1 'Chemoinformatics tool' +CNF servalcat 0.4.93 'optimization tool' +CNF metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/COB.cif b/c/COB.cif index 69658e893..c5991eaa3 100644 --- a/c/COB.cif +++ b/c/COB.cif @@ -7,200 +7,201 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -COB COB 'CO-METHYLCOBALAMIN ' NON-POLYMER 182 92 . +COB COB CO-METHYLCOBALAMIN NON-POLYMER 181 91 . data_comp_COB loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -COB O5 O OP -0.500 6.101 2.852 -1.470 -COB P P P 0.000 5.537 1.981 -0.411 -COB O4 O OP -0.500 4.094 1.757 -0.671 -COB O2 O O2 0.000 6.308 0.567 -0.413 -COB C3R C CH1 0.000 6.208 0.044 -1.739 -COB H3R H H 0.000 5.634 0.728 -2.380 -COB C4R C CH1 0.000 5.556 -1.356 -1.722 -COB H4R H H 0.000 5.691 -1.828 -0.739 -COB C5R C CH2 0.000 4.068 -1.262 -2.066 -COB H5R1 H H 0.000 3.953 -0.860 -3.075 -COB H5R2 H H 0.000 3.571 -0.601 -1.353 -COB O8R O OH1 0.000 3.481 -2.564 -2.000 -COB HOR8 H H 0.000 2.541 -2.505 -2.218 -COB O6R O O2 0.000 6.262 -2.103 -2.739 -COB C1R C CH1 0.000 7.648 -1.722 -2.601 -COB H1R H H 0.000 8.197 -1.934 -3.529 -COB N1B N NR5 0.000 8.263 -2.426 -1.474 -COB C2B C CR15 0.000 7.611 -3.140 -0.516 -COB H2B H H 0.000 6.538 -3.278 -0.468 -COB N3B N NRD5 0.000 8.465 -3.632 0.333 -COB C9B C CR56 0.000 9.724 -3.267 -0.021 -COB C4B C CR16 0.000 10.987 -3.512 0.524 -COB H4B H H 0.000 11.084 -4.111 1.421 -COB C5B C CR6 0.000 12.099 -2.994 -0.077 -COB C5M C CH3 0.000 13.460 -3.262 0.514 -COB HM53 H H 0.000 14.104 -2.449 0.301 -COB HM52 H H 0.000 13.373 -3.378 1.563 -COB HM51 H H 0.000 13.860 -4.148 0.093 -COB C6B C CR6 0.000 11.990 -2.225 -1.227 -COB C6M C CH3 0.000 13.230 -1.664 -1.874 -COB HM63 H H 0.000 12.994 -0.753 -2.359 -COB HM62 H H 0.000 13.966 -1.489 -1.133 -COB HM61 H H 0.000 13.602 -2.356 -2.584 -COB C7B C CR16 0.000 10.753 -1.971 -1.782 -COB H7B H H 0.000 10.673 -1.367 -2.677 -COB C8B C CR56 0.000 9.612 -2.493 -1.189 -COB C2R C CH1 0.000 7.614 -0.201 -2.332 -COB H2R H H 0.000 7.740 0.359 -3.269 -COB O7R O OH1 0.000 8.625 0.166 -1.390 -COB HOR7 H H 0.000 9.497 0.007 -1.776 -COB O3 O O2 0.000 5.721 2.690 1.022 -COB C2P C CH1 0.000 5.129 3.987 0.920 -COB H2P H H 0.000 4.587 4.068 -0.033 -COB C3P C CH3 0.000 6.224 5.054 0.976 -COB H3P3 H H 0.000 6.747 4.977 1.894 -COB H3P2 H H 0.000 6.900 4.911 0.173 -COB H3P1 H H 0.000 5.786 6.016 0.900 -COB C1P C CH2 0.000 4.154 4.195 2.081 -COB H1P1 H H 0.000 3.781 5.221 2.063 -COB H1P2 H H 0.000 4.670 4.014 3.026 -COB N59 N NH1 0.000 3.032 3.263 1.949 -COB H59 H H 0.000 3.029 2.578 1.207 -COB C57 C C 0.000 2.003 3.319 2.818 -COB O58 O O 0.000 2.007 4.142 3.710 -COB C56 C CH2 0.000 0.848 2.361 2.683 -COB H561 H H 0.000 1.214 1.336 2.772 -COB H562 H H 0.000 0.377 2.495 1.707 -COB C55 C CH2 0.000 -0.175 2.636 3.786 -COB H551 H H 0.000 -0.471 3.687 3.753 -COB H552 H H 0.000 0.271 2.415 4.758 -COB C17 C CT 0.000 -1.397 1.756 3.575 -COB C54 C CH3 0.000 -2.426 1.953 4.678 -COB H543 H H 0.000 -3.265 1.335 4.491 -COB H542 H H 0.000 -1.997 1.694 5.611 -COB H541 H H 0.000 -2.731 2.967 4.699 -COB C18 C CH1 0.000 -0.996 0.269 3.449 -COB H18 H H 0.000 0.069 0.163 3.201 -COB C60 C CH2 0.000 -1.344 -0.486 4.728 -COB H601 H H 0.000 -0.960 -1.506 4.664 -COB H602 H H 0.000 -2.429 -0.513 4.850 -COB C61 C C 0.000 -0.721 0.213 5.909 -COB N62 N NH2 0.000 -1.207 0.005 7.148 -COB H622 H H 0.000 -1.991 -0.620 7.291 -COB H621 H H 0.000 -0.792 0.473 7.945 -COB O63 O O 0.000 0.218 0.963 5.744 -COB C19 C C 0.000 -1.883 -0.201 2.297 -COB C1 C CT 0.000 -2.238 -1.426 1.530 -COB C20 C CH3 0.000 -1.211 -1.651 0.413 -COB H203 H H 0.000 -0.365 -2.156 0.804 -COB H202 H H 0.000 -1.645 -2.237 -0.356 -COB H201 H H 0.000 -0.909 -0.717 0.015 -COB N24 N N -1.000 -2.437 0.816 1.783 -COB CO CO CO 2.000 -3.777 0.555 0.616 -COB C1A C CH3 0.000 -5.073 1.162 1.842 -COB H1A3 H H 0.000 -5.963 0.620 1.686 -COB H1A2 H H 0.000 -4.713 1.001 2.819 -COB H1A1 H H 0.000 -5.236 2.190 1.677 -COB C16 C C 0.000 -2.010 1.989 2.209 -COB C15 C C 0.000 -2.078 3.059 1.400 -COB C53 C CH3 0.000 -1.619 4.406 1.905 -COB H533 H H 0.000 -2.181 5.172 1.435 -COB H532 H H 0.000 -1.761 4.459 2.954 -COB H531 H H 0.000 -0.591 4.538 1.682 -COB C14 C C 0.000 -2.554 2.947 0.083 -COB N23 N N 0.000 -3.303 1.984 -0.396 -COB C13 C CH1 0.000 -2.222 3.965 -1.010 -COB H13 H H 0.000 -2.699 4.934 -0.805 -COB C48 C CH2 0.000 -0.709 4.117 -1.143 -COB H481 H H 0.000 -0.281 3.184 -1.515 -COB H482 H H 0.000 -0.280 4.349 -0.166 -COB C49 C CH2 0.000 -0.394 5.250 -2.122 -COB H491 H H 0.000 -0.842 6.178 -1.760 -COB H492 H H 0.000 -0.806 5.007 -3.104 -COB C50 C C 0.000 1.099 5.420 -2.230 -COB N52 N NH2 0.000 1.613 6.367 -3.040 -COB H522 H H 0.000 0.999 6.967 -3.578 -COB H521 H H 0.000 2.616 6.485 -3.116 -COB O51 O O 0.000 1.839 4.705 -1.588 -COB C12 C CT 0.000 -2.810 3.317 -2.264 -COB C46 C CH3 0.000 -1.717 2.707 -3.131 -COB H463 H H 0.000 -1.088 3.476 -3.498 -COB H462 H H 0.000 -1.145 2.029 -2.553 -COB H461 H H 0.000 -2.158 2.193 -3.945 -COB C47 C CH3 0.000 -3.648 4.312 -3.055 -COB H473 H H 0.000 -3.020 5.070 -3.445 -COB H472 H H 0.000 -4.133 3.810 -3.852 -COB H471 H H 0.000 -4.374 4.747 -2.418 -COB C11 C C 0.000 -3.679 2.243 -1.665 -COB C10 C C1 0.000 -4.714 1.618 -2.307 -COB H10 H H 0.000 -5.019 1.941 -3.288 -COB C9 C C 0.000 -5.370 0.559 -1.680 -COB N22 N N 0.000 -5.051 -0.047 -0.553 -COB C8 C CH1 0.000 -6.656 -0.016 -2.254 -COB H8 H H 0.000 -7.419 0.766 -2.375 -COB C41 C CH2 0.000 -6.377 -0.718 -3.579 -COB H411 H H 0.000 -7.226 -1.353 -3.840 -COB H412 H H 0.000 -5.480 -1.334 -3.482 -COB C42 C CH2 0.000 -6.164 0.328 -4.675 -COB H421 H H 0.000 -5.236 0.870 -4.484 -COB H422 H H 0.000 -7.001 1.030 -4.675 -COB C43 C C 0.000 -6.081 -0.357 -6.015 -COB N45 N NH2 0.000 -5.894 0.371 -7.134 -COB H452 H H 0.000 -5.809 1.379 -7.080 -COB H451 H H 0.000 -5.838 -0.085 -8.037 -COB O44 O O 0.000 -6.182 -1.563 -6.086 -COB C7 C CT 0.000 -7.071 -1.029 -1.182 -COB C36 C CH3 0.000 -7.457 -2.361 -1.812 -COB H363 H H 0.000 -8.127 -2.191 -2.614 -COB H362 H H 0.000 -6.588 -2.845 -2.175 -COB H361 H H 0.000 -7.924 -2.973 -1.085 -COB C37 C CH2 0.000 -8.195 -0.483 -0.314 -COB H371 H H 0.000 -7.878 0.458 0.140 -COB H372 H H 0.000 -8.430 -1.204 0.472 -COB C38 C C 0.000 -9.417 -0.247 -1.163 -COB N40 N NH2 0.000 -10.515 0.319 -0.623 -COB H402 H H 0.000 -10.524 0.588 0.354 -COB H401 H H 0.000 -11.339 0.479 -1.190 -COB O39 O O 0.000 -9.414 -0.568 -2.333 -COB C6 C C 0.000 -5.785 -1.160 -0.389 -COB C5 C C 0.000 -5.495 -2.297 0.311 -COB C35 C CH3 0.000 -6.464 -3.432 0.439 -COB H353 H H 0.000 -6.225 -4.004 1.297 -COB H352 H H 0.000 -7.446 -3.048 0.532 -COB H351 H H 0.000 -6.404 -4.045 -0.422 -COB C4 C C 0.000 -4.215 -2.336 0.887 -COB N21 N N 0.000 -3.549 -1.201 0.953 -COB C3 C CH1 0.000 -3.416 -3.459 1.483 -COB H3 H H 0.000 -4.051 -4.119 2.091 -COB C30 C CH2 0.000 -2.704 -4.241 0.382 -COB H301 H H 0.000 -1.991 -4.935 0.832 -COB H302 H H 0.000 -2.172 -3.546 -0.271 -COB C31 C CH2 0.000 -3.734 -5.024 -0.435 -COB H311 H H 0.000 -4.446 -4.329 -0.884 -COB H312 H H 0.000 -4.267 -5.717 0.220 -COB C32 C C 0.000 -3.031 -5.797 -1.522 -COB N33 N NH2 0.000 -3.743 -6.564 -2.371 -COB H332 H H 0.000 -4.750 -6.624 -2.283 -COB H331 H H 0.000 -3.276 -7.085 -3.103 -COB O34 O O 0.000 -1.826 -5.728 -1.632 -COB C2 C CT 0.000 -2.384 -2.700 2.368 -COB C25 C CH3 0.000 -1.067 -3.455 2.460 -COB H253 H H 0.000 -1.190 -4.304 3.080 -COB H252 H H 0.000 -0.770 -3.764 1.492 -COB H251 H H 0.000 -0.326 -2.821 2.872 -COB C26 C CH2 0.000 -2.953 -2.392 3.744 -COB H261 H H 0.000 -3.722 -1.621 3.656 -COB H262 H H 0.000 -2.154 -2.034 4.396 -COB C27 C C 0.000 -3.558 -3.643 4.328 -COB O28 O O 0.000 -3.425 -4.705 3.757 -COB N29 N NH2 0.000 -4.246 -3.582 5.486 -COB H292 H H 0.000 -4.359 -2.698 5.967 -COB H291 H H 0.000 -4.655 -4.420 5.883 +COB CO CO CO CO 1.00 3.698 70.816 2.926 +COB N21 N21 N NRD5 1 4.299 70.856 4.717 +COB N22 N22 N NRD5 1 2.017 71.582 3.517 +COB N23 N23 N NRD5 1 3.010 70.418 1.162 +COB N24 N24 N NRD5 1 5.375 70.010 2.484 +COB C1 C1 C CT 0 5.503 70.011 4.931 +COB C20 C20 C CH3 0 4.888 68.623 5.181 +COB C2 C2 C CT 0 6.158 70.849 6.093 +COB C25 C25 C CH3 0 7.072 70.034 7.051 +COB C26 C26 C CH2 0 6.984 72.076 5.533 +COB C27 C27 C C 0 7.661 73.032 6.510 +COB O28 O28 O O 0 7.061 74.050 6.876 +COB N29 N29 N NH2 0 8.910 72.794 6.910 +COB C3 C3 C CH1 0 4.899 71.453 6.836 +COB C30 C30 C CH2 0 4.172 70.726 8.015 +COB C31 C31 C CH2 0 4.440 71.294 9.418 +COB C32 C32 C C 0 3.913 70.437 10.554 +COB O34 O34 O O 0 2.697 70.405 10.778 +COB N33 N33 N NH2 0 4.775 69.743 11.289 +COB C4 C4 C CR5 0 3.948 71.691 5.666 +COB C5 C5 C C 0 2.877 72.600 5.575 +COB C35 C35 C CH3 0 2.858 73.783 6.546 +COB C6 C6 C CR5 0 1.816 72.402 4.639 +COB C7 C7 C CT 0 0.374 72.979 4.594 +COB C36 C36 C CH3 0 -0.304 73.138 5.978 +COB C37 C37 C CH2 0 0.427 74.372 3.856 +COB C38 C38 C C 0 -0.858 75.130 3.556 +COB O39 O39 O O 0 -1.316 75.907 4.402 +COB N40 N40 N NH2 0 -1.450 74.968 2.373 +COB C8 C8 C CH1 0 -0.342 71.913 3.691 +COB C41 C41 C CH2 0 -0.993 70.644 4.316 +COB C42 C42 C CH2 0 -2.114 69.992 3.491 +COB C43 C43 C C 0 -2.915 68.958 4.261 +COB O44 O44 O O 0 -2.469 67.812 4.385 +COB N45 N45 N NH2 0 -4.081 69.315 4.787 +COB C9 C9 C CR5 0 0.846 71.490 2.845 +COB C10 C10 C C1 0 0.715 71.060 1.559 +COB C11 C11 C CR5 0 1.717 70.613 0.728 +COB C12 C12 C CT 0 1.558 70.405 -0.782 +COB C46 C46 C CH3 0 1.796 71.740 -1.523 +COB C47 C47 C CH3 0 0.164 69.870 -1.200 +COB C13 C13 C CH1 0 2.724 69.392 -0.959 +COB C48 C48 C CH2 0 2.563 67.853 -0.786 +COB C49 C49 C CH2 0 2.522 67.043 -2.091 +COB C50 C50 C C 0 1.960 65.643 -1.932 +COB O51 O51 O O 0 2.671 64.751 -1.455 +COB N52 N52 N NH2 0 0.710 65.410 -2.316 +COB C14 C14 C CR5 0 3.720 69.886 0.102 +COB C15 C15 C C 0 5.127 69.751 0.076 +COB C53 C53 C CH3 0 5.770 69.576 -1.304 +COB C16 C16 C CR5 0 5.918 69.689 1.286 +COB C17 C17 C CT 0 7.405 69.323 1.506 +COB C54 C54 C CH3 0 8.235 70.567 1.074 +COB C55 C55 C CH2 0 7.961 68.060 0.767 +COB C56 C56 C CH2 0 7.115 66.770 0.744 +COB C57 C57 C C 0 7.852 65.607 0.117 +COB O58 O58 O O 0 7.569 65.261 -1.040 +COB N59 N59 N NH1 0 8.783 64.974 0.857 +COB C18 C18 C CH1 0 7.391 69.082 3.065 +COB C60 C60 C CH2 0 8.734 69.267 3.813 +COB C61 C61 C C 0 9.404 67.994 4.308 +COB O63 O63 O O 0 9.475 66.989 3.590 +COB N62 N62 N NH2 0 9.961 68.017 5.519 +COB C19 C19 C CR5 0 6.126 69.778 3.516 +COB C1P C1P C CH2 0 9.674 63.914 0.395 +COB C2P C2P C CH1 0 9.160 62.500 0.670 +COB C3P C3P C CH3 0 9.526 61.466 -0.372 +COB O3 O3 O O2 0 9.726 62.082 1.945 +COB O4 O4 O O 0 7.446 62.208 3.145 +COB O5 O5 O OP -1 9.650 62.081 4.414 +COB P P P P 0 8.848 61.704 3.214 +COB O2 O2 O O2 0 8.789 60.104 3.042 +COB C3R C3R C CH1 0 9.868 59.247 3.413 +COB C2R C2R C CH1 0 9.665 58.553 4.776 +COB O7R O7R O OH1 0 8.901 59.351 5.661 +COB C1R C1R C CH1 0 9.006 57.220 4.416 +COB O6R O6R O O2 0 9.280 56.985 3.033 +COB C4R C4R C CH1 0 9.949 58.097 2.401 +COB C5R C5R C CH2 0 11.332 57.656 1.965 +COB O8R O8R O OH1 0 11.258 56.632 0.987 +COB N1B N1B N NR5 0 7.562 57.083 4.614 +COB C8B C8B C CR56 0 6.921 56.021 5.237 +COB C2B C2B C CR15 0 6.577 57.921 4.197 +COB N3B N3B N NRD5 0 5.372 57.517 4.519 +COB C9B C9B C CR56 0 5.552 56.303 5.177 +COB C4B C4B C CR16 0 4.623 55.423 5.728 +COB C5B C5B C CR6 0 5.056 54.256 6.330 +COB C5M C5M C CH3 0 4.018 53.319 6.921 +COB C6B C6B C CR6 0 6.454 53.968 6.398 +COB C6M C6M C CH3 0 6.973 52.707 7.054 +COB C7B C7B C CR16 0 7.373 54.855 5.849 +COB C1A C1A C CH3 -1 4.404 72.569 2.408 +COB H201 H201 H H 0 5.582 67.981 5.307 +COB H202 H202 H H 0 4.349 68.364 4.435 +COB H203 H203 H H 0 4.340 68.641 5.955 +COB H251 H251 H H 0 7.268 70.561 7.847 +COB H252 H252 H H 0 7.909 69.813 6.613 +COB H253 H253 H H 0 6.632 69.210 7.321 +COB H261 H261 H H 0 6.390 72.619 4.957 +COB H262 H262 H H 0 7.691 71.728 4.939 +COB H291 H291 H H 0 9.302 73.343 7.487 +COB H292 H292 H H 0 9.360 72.093 6.599 +COB H3 H3 H H 0 5.159 72.338 7.167 +COB H301 H301 H H 0 4.418 69.776 8.015 +COB H302 H302 H H 0 3.200 70.770 7.855 +COB H311 H311 H H 0 4.031 72.169 9.478 +COB H312 H312 H H 0 5.396 71.410 9.531 +COB H331 H331 H H 0 4.470 69.247 11.958 +COB H332 H332 H H 0 5.651 69.757 11.132 +COB H351 H351 H H 0 3.758 74.119 6.674 +COB H352 H352 H H 0 2.497 73.494 7.399 +COB H353 H353 H H 0 2.312 74.499 6.191 +COB H361 H361 H H 0 0.003 73.955 6.411 +COB H362 H362 H H 0 -0.076 72.375 6.544 +COB H363 H363 H H 0 -1.275 73.186 5.871 +COB H371 H371 H H 0 0.894 74.249 3.015 +COB H372 H372 H H 0 0.983 74.962 4.387 +COB H401 H401 H H 0 -2.197 75.410 2.188 +COB H402 H402 H H 0 -1.105 74.419 1.764 +COB H8 H8 H H 0 -1.009 72.353 3.102 +COB H411 H411 H H 0 -1.369 70.869 5.192 +COB H412 H412 H H 0 -0.291 69.969 4.467 +COB H421 H421 H H 0 -1.721 69.565 2.716 +COB H422 H422 H H 0 -2.716 70.681 3.174 +COB H451 H451 H H 0 -4.556 68.713 5.235 +COB H452 H452 H H 0 -4.402 70.142 4.709 +COB H10 H10 H H 0 -0.162 71.092 1.213 +COB H461 H461 H H 0 1.825 71.584 -2.488 +COB H462 H462 H H 0 2.642 72.133 -1.236 +COB H463 H463 H H 0 1.072 72.366 -1.319 +COB H471 H471 H H 0 -0.505 70.579 -1.120 +COB H472 H472 H H 0 -0.093 69.132 -0.616 +COB H473 H473 H H 0 0.194 69.555 -2.125 +COB H13 H13 H H 0 3.120 69.546 -1.856 +COB H481 H481 H H 0 1.742 67.669 -0.277 +COB H482 H482 H H 0 3.315 67.514 -0.247 +COB H491 H491 H H 0 3.423 66.975 -2.438 +COB H492 H492 H H 0 1.991 67.521 -2.745 +COB H521 H521 H H 0 0.377 64.591 -2.231 +COB H522 H522 H H 0 0.191 66.049 -2.656 +COB H531 H531 H H 0 5.330 70.153 -1.948 +COB H532 H532 H H 0 5.681 68.652 -1.586 +COB H533 H533 H H 0 6.707 69.812 -1.278 +COB H541 H541 H H 0 8.014 70.813 0.165 +COB H542 H542 H H 0 9.191 70.371 1.116 +COB H543 H543 H H 0 8.033 71.321 1.663 +COB H551 H551 H H 0 8.827 67.832 1.159 +COB H552 H552 H H 0 8.140 68.300 -0.164 +COB H561 H561 H H 0 6.301 66.933 0.247 +COB H562 H562 H H 0 6.863 66.527 1.645 +COB H59 H59 H H 0 8.855 65.222 1.695 +COB H18 H18 H H 0 7.140 68.146 3.247 +COB H601 H601 H H 0 8.590 69.847 4.574 +COB H602 H602 H H 0 9.378 69.726 3.243 +COB H621 H621 H H 0 10.349 67.288 5.841 +COB H622 H622 H H 0 9.963 68.760 6.009 +COB H1P1 H1P1 H H 0 10.546 64.026 0.842 +COB H1P2 H1P2 H H 0 9.821 64.026 -0.574 +COB H2P H2P H H 0 8.170 62.558 0.734 +COB H3P1 H3P1 H H 0 9.154 60.605 -0.118 +COB H3P2 H3P2 H H 0 10.493 61.394 -0.435 +COB H3P3 H3P3 H H 0 9.164 61.731 -1.236 +COB H3R H3R H H 0 10.714 59.756 3.440 +COB H2R H2R H H 0 10.561 58.379 5.162 +COB HOR7 HOR7 H H 0 8.908 59.024 6.436 +COB H1R H1R H H 0 9.467 56.505 4.928 +COB H4R H4R H H 0 9.438 58.350 1.591 +COB H5R1 H5R1 H H 0 11.828 57.324 2.742 +COB H5R2 H5R2 H H 0 11.820 58.421 1.594 +COB HOR8 HOR8 H H 0 12.042 56.407 0.763 +COB H2B H2B H H 0 6.754 58.722 3.746 +COB H4B H4B H H 0 3.701 55.617 5.680 +COB HM51 HM51 H H 0 4.106 52.435 6.526 +COB HM52 HM52 H H 0 3.123 53.652 6.740 +COB HM53 HM53 H H 0 4.140 53.257 7.883 +COB HM61 HM61 H H 0 7.939 52.651 6.957 +COB HM62 HM62 H H 0 6.575 51.926 6.632 +COB HM63 HM63 H H 0 6.753 52.713 8.001 +COB H7B H7B H H 0 8.306 54.659 5.892 +COB H1A1 H1A1 H H 0 3.689 73.134 2.157 +COB H1A2 H1A2 H H 0 4.996 72.468 1.679 +COB H1A3 H1A3 H H 0 4.866 72.952 3.138 loop_ _chem_comp_tree.comp_id @@ -208,401 +209,588 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -COB O5 n/a P START -COB P O5 O3 . -COB O4 P . . -COB O2 P C3R . -COB C3R O2 C4R . -COB H3R C3R . . -COB C4R C3R O6R . -COB H4R C4R . . -COB C5R C4R O8R . -COB H5R1 C5R . . -COB H5R2 C5R . . -COB O8R C5R HOR8 . -COB HOR8 O8R . . -COB O6R C4R C1R . -COB C1R O6R C2R . -COB H1R C1R . . -COB N1B C1R C2B . -COB C2B N1B N3B . -COB H2B C2B . . -COB N3B C2B C9B . -COB C9B N3B C4B . -COB C4B C9B C5B . -COB H4B C4B . . -COB C5B C4B C6B . -COB C5M C5B HM51 . -COB HM53 C5M . . -COB HM52 C5M . . -COB HM51 C5M . . -COB C6B C5B C7B . -COB C6M C6B HM61 . -COB HM63 C6M . . -COB HM62 C6M . . -COB HM61 C6M . . -COB C7B C6B C8B . -COB H7B C7B . . -COB C8B C7B . . -COB C2R C1R O7R . -COB H2R C2R . . -COB O7R C2R HOR7 . -COB HOR7 O7R . . -COB O3 P C2P . -COB C2P O3 C1P . -COB H2P C2P . . -COB C3P C2P H3P1 . -COB H3P3 C3P . . -COB H3P2 C3P . . -COB H3P1 C3P . . -COB C1P C2P N59 . -COB H1P1 C1P . . -COB H1P2 C1P . . -COB N59 C1P C57 . -COB H59 N59 . . -COB C57 N59 C56 . -COB O58 C57 . . -COB C56 C57 C55 . -COB H561 C56 . . -COB H562 C56 . . -COB C55 C56 C17 . -COB H551 C55 . . -COB H552 C55 . . -COB C17 C55 C16 . -COB C54 C17 H541 . -COB H543 C54 . . -COB H542 C54 . . -COB H541 C54 . . -COB C18 C17 C19 . -COB H18 C18 . . -COB C60 C18 C61 . -COB H601 C60 . . -COB H602 C60 . . -COB C61 C60 O63 . -COB N62 C61 H621 . -COB H622 N62 . . -COB H621 N62 . . -COB O63 C61 . . -COB C19 C18 N24 . -COB C1 C19 C20 . -COB C20 C1 H201 . -COB H203 C20 . . -COB H202 C20 . . -COB H201 C20 . . -COB N24 C19 CO . -COB CO N24 C1A . -COB C1A CO H1A1 . -COB H1A3 C1A . . -COB H1A2 C1A . . -COB H1A1 C1A . . -COB C16 C17 C15 . -COB C15 C16 C14 . -COB C53 C15 H531 . -COB H533 C53 . . -COB H532 C53 . . -COB H531 C53 . . -COB C14 C15 C13 . -COB N23 C14 . . -COB C13 C14 C12 . -COB H13 C13 . . -COB C48 C13 C49 . -COB H481 C48 . . -COB H482 C48 . . -COB C49 C48 C50 . -COB H491 C49 . . -COB H492 C49 . . -COB C50 C49 O51 . -COB N52 C50 H521 . -COB H522 N52 . . -COB H521 N52 . . -COB O51 C50 . . -COB C12 C13 C11 . -COB C46 C12 H461 . -COB H463 C46 . . -COB H462 C46 . . -COB H461 C46 . . -COB C47 C12 H471 . -COB H473 C47 . . -COB H472 C47 . . -COB H471 C47 . . -COB C11 C12 C10 . -COB C10 C11 C9 . -COB H10 C10 . . -COB C9 C10 C8 . -COB N22 C9 . . -COB C8 C9 C7 . -COB H8 C8 . . -COB C41 C8 C42 . -COB H411 C41 . . -COB H412 C41 . . -COB C42 C41 C43 . -COB H421 C42 . . -COB H422 C42 . . -COB C43 C42 O44 . -COB N45 C43 H451 . -COB H452 N45 . . -COB H451 N45 . . -COB O44 C43 . . -COB C7 C8 C6 . -COB C36 C7 H361 . -COB H363 C36 . . -COB H362 C36 . . -COB H361 C36 . . -COB C37 C7 C38 . -COB H371 C37 . . -COB H372 C37 . . -COB C38 C37 O39 . -COB N40 C38 H401 . -COB H402 N40 . . -COB H401 N40 . . -COB O39 C38 . . -COB C6 C7 C5 . -COB C5 C6 C4 . -COB C35 C5 H351 . -COB H353 C35 . . -COB H352 C35 . . -COB H351 C35 . . -COB C4 C5 C3 . -COB N21 C4 . . -COB C3 C4 C2 . -COB H3 C3 . . -COB C30 C3 C31 . -COB H301 C30 . . -COB H302 C30 . . -COB C31 C30 C32 . -COB H311 C31 . . -COB H312 C31 . . -COB C32 C31 O34 . -COB N33 C32 H331 . -COB H332 N33 . . -COB H331 N33 . . -COB O34 C32 . . -COB C2 C3 C26 . -COB C25 C2 H251 . -COB H253 C25 . . -COB H252 C25 . . -COB H251 C25 . . -COB C26 C2 C27 . -COB H261 C26 . . -COB H262 C26 . . -COB C27 C26 N29 . -COB O28 C27 . . -COB N29 C27 H291 . -COB H292 N29 . . -COB H291 N29 . END -COB CO N21 . ADD -COB CO N22 . ADD -COB CO N23 . ADD -COB N21 C1 . ADD -COB N22 C6 . ADD -COB N23 C11 . ADD -COB N24 C16 . ADD -COB C1 C2 . ADD -COB C3R C2R . ADD -COB N1B C8B . ADD -COB C8B C9B . ADD +COB O5 n/a P START +COB P O5 O3 . +COB O4 P . . +COB O2 P C3R . +COB C3R O2 C4R . +COB H3R C3R . . +COB C4R C3R O6R . +COB H4R C4R . . +COB C5R C4R O8R . +COB H5R1 C5R . . +COB H5R2 C5R . . +COB O8R C5R HOR8 . +COB HOR8 O8R . . +COB O6R C4R C1R . +COB C1R O6R C2R . +COB H1R C1R . . +COB N1B C1R C2B . +COB C2B N1B N3B . +COB H2B C2B . . +COB N3B C2B C9B . +COB C9B N3B C4B . +COB C4B C9B C5B . +COB H4B C4B . . +COB C5B C4B C6B . +COB C5M C5B HM51 . +COB HM53 C5M . . +COB HM52 C5M . . +COB HM51 C5M . . +COB C6B C5B C7B . +COB C6M C6B HM61 . +COB HM63 C6M . . +COB HM62 C6M . . +COB HM61 C6M . . +COB C7B C6B C8B . +COB H7B C7B . . +COB C8B C7B . . +COB C2R C1R O7R . +COB H2R C2R . . +COB O7R C2R HOR7 . +COB HOR7 O7R . . +COB O3 P C2P . +COB C2P O3 C1P . +COB H2P C2P . . +COB C3P C2P H3P1 . +COB H3P3 C3P . . +COB H3P2 C3P . . +COB H3P1 C3P . . +COB C1P C2P N59 . +COB H1P1 C1P . . +COB H1P2 C1P . . +COB N59 C1P C57 . +COB H59 N59 . . +COB C57 N59 C56 . +COB O58 C57 . . +COB C56 C57 C55 . +COB H561 C56 . . +COB H562 C56 . . +COB C55 C56 C17 . +COB H551 C55 . . +COB H552 C55 . . +COB C17 C55 C16 . +COB C54 C17 H541 . +COB H543 C54 . . +COB H542 C54 . . +COB H541 C54 . . +COB C18 C17 C19 . +COB H18 C18 . . +COB C60 C18 C61 . +COB H601 C60 . . +COB H602 C60 . . +COB C61 C60 O63 . +COB N62 C61 H621 . +COB H622 N62 . . +COB H621 N62 . . +COB O63 C61 . . +COB C19 C18 N24 . +COB C1 C19 C20 . +COB C20 C1 H201 . +COB H203 C20 . . +COB H202 C20 . . +COB H201 C20 . . +COB N24 C19 CO . +COB CO N24 C1A . +COB C1A CO H1A1 . +COB H1A3 C1A . . +COB H1A2 C1A . . +COB H1A1 C1A . . +COB C16 C17 C15 . +COB C15 C16 C14 . +COB C53 C15 H531 . +COB H533 C53 . . +COB H532 C53 . . +COB H531 C53 . . +COB C14 C15 C13 . +COB N23 C14 . . +COB C13 C14 C12 . +COB H13 C13 . . +COB C48 C13 C49 . +COB H481 C48 . . +COB H482 C48 . . +COB C49 C48 C50 . +COB H491 C49 . . +COB H492 C49 . . +COB C50 C49 O51 . +COB N52 C50 H521 . +COB H522 N52 . . +COB H521 N52 . . +COB O51 C50 . . +COB C12 C13 C11 . +COB C46 C12 H461 . +COB H463 C46 . . +COB H462 C46 . . +COB H461 C46 . . +COB C47 C12 H471 . +COB H473 C47 . . +COB H472 C47 . . +COB H471 C47 . . +COB C11 C12 C10 . +COB C10 C11 C9 . +COB H10 C10 . . +COB C9 C10 C8 . +COB N22 C9 . . +COB C8 C9 C7 . +COB H8 C8 . . +COB C41 C8 C42 . +COB H411 C41 . . +COB H412 C41 . . +COB C42 C41 C43 . +COB H421 C42 . . +COB H422 C42 . . +COB C43 C42 O44 . +COB N45 C43 H451 . +COB H452 N45 . . +COB H451 N45 . . +COB O44 C43 . . +COB C7 C8 C6 . +COB C36 C7 H361 . +COB H363 C36 . . +COB H362 C36 . . +COB H361 C36 . . +COB C37 C7 C38 . +COB H371 C37 . . +COB H372 C37 . . +COB C38 C37 O39 . +COB N40 C38 H401 . +COB H402 N40 . . +COB H401 N40 . . +COB O39 C38 . . +COB C6 C7 C5 . +COB C5 C6 C4 . +COB C35 C5 H351 . +COB H353 C35 . . +COB H352 C35 . . +COB H351 C35 . . +COB C4 C5 C3 . +COB N21 C4 . . +COB C3 C4 C2 . +COB H3 C3 . . +COB C30 C3 C31 . +COB H301 C30 . . +COB H302 C30 . . +COB C31 C30 C32 . +COB H311 C31 . . +COB H312 C31 . . +COB C32 C31 O34 . +COB N33 C32 H331 . +COB H332 N33 . . +COB H331 N33 . . +COB O34 C32 . . +COB C2 C3 C26 . +COB C25 C2 H251 . +COB H253 C25 . . +COB H252 C25 . . +COB H251 C25 . . +COB C26 C2 C27 . +COB H261 C26 . . +COB H262 C26 . . +COB C27 C26 N29 . +COB O28 C27 . . +COB N29 C27 H291 . +COB H292 N29 . . +COB H291 N29 . END +COB CO N21 . ADD +COB CO N22 . ADD +COB CO N23 . ADD +COB N21 C1 . ADD +COB N22 C6 . ADD +COB N23 C11 . ADD +COB N24 C16 . ADD +COB C1 C2 . ADD +COB C3R C2R . ADD +COB N1B C8B . ADD +COB C8B C9B . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +COB N21 N[5](C[5]C[5]2C)(C[5]C[5]C){1|H<1>,1|N<2>,4|C<4>} +COB N22 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +COB N23 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +COB N24 N[5](C[5]C[5]2)(C[5]C[5]C){1|H<1>,1|N<2>,5|C<4>} +COB C1 C[5](C[5]C[5]N[5])(C[5]C[5]CC)(N[5]C[5])(CH3){2|C<3>,2|H<1>,3|C<4>} +COB C20 C(C[5]C[5]2N[5])(H)3 +COB C2 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|C<3>,1|C<4>,1|N<2>} +COB C25 C(C[5]C[5]2C)(H)3 +COB C26 C(C[5]C[5]2C)(CNO)(H)2 +COB C27 C(CC[5]HH)(NHH)(O) +COB O28 O(CCN) +COB N29 N(CCO)(H)2 +COB C3 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>,1|C<4>} +COB C30 C(C[5]C[5]2H)(CCHH)(H)2 +COB C31 C(CC[5]HH)(CNO)(H)2 +COB C32 C(CCHH)(NHH)(O) +COB O34 O(CCN) +COB N33 N(CCO)(H)2 +COB C4 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){1|C<3>,3|C<4>} +COB C5 C(C[5]C[5]N[5])2(CH3) +COB C35 C(CC[5]2)(H)3 +COB C6 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){1|C<3>,1|C<4>,1|H<1>} +COB C7 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +COB C36 C(C[5]C[5]2C)(H)3 +COB C37 C(C[5]C[5]2C)(CNO)(H)2 +COB C38 C(CC[5]HH)(NHH)(O) +COB O39 O(CCN) +COB N40 N(CCO)(H)2 +COB C8 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +COB C41 C(C[5]C[5]2H)(CCHH)(H)2 +COB C42 C(CC[5]HH)(CNO)(H)2 +COB C43 C(CCHH)(NHH)(O) +COB O44 O(CCN) +COB N45 N(CCO)(H)2 +COB C9 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]H){1|C<3>,2|C<4>} +COB C10 C(C[5]C[5]N[5])2(H) +COB C11 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>,1|H<1>} +COB C12 C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)2{1|C<3>} +COB C46 C(C[5]C[5]2C)(H)3 +COB C47 C(C[5]C[5]2C)(H)3 +COB C13 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +COB C48 C(C[5]C[5]2H)(CCHH)(H)2 +COB C49 C(CC[5]HH)(CNO)(H)2 +COB C50 C(CCHH)(NHH)(O) +COB O51 O(CCN) +COB N52 N(CCO)(H)2 +COB C14 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){1|C<3>,2|C<4>} +COB C15 C(C[5]C[5]N[5])2(CH3) +COB C53 C(CC[5]2)(H)3 +COB C16 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){1|H<1>,2|C<4>} +COB C17 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<4>} +COB C54 C(C[5]C[5]2C)(H)3 +COB C55 C(C[5]C[5]2C)(CCHH)(H)2 +COB C56 C(CC[5]HH)(CNO)(H)2 +COB C57 C(CCHH)(NCH)(O) +COB O58 O(CCN) +COB N59 N(CCHH)(CCO)(H) +COB C18 C[5](C[5]C[5]N[5])(C[5]C[5]CC)(CCHH)(H){1|C<3>,1|N<2>,2|C<4>} +COB C60 C(C[5]C[5]2H)(CNO)(H)2 +COB C61 C(CC[5]HH)(NHH)(O) +COB O63 O(CCN) +COB N62 N(CCO)(H)2 +COB C19 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(N[5]C[5]){2|C<3>,5|C<4>} +COB C1P C(CCHO)(NCH)(H)2 +COB C2P C(CHHN)(CH3)(OP)(H) +COB C3P C(CCHO)(H)3 +COB O3 O(CCCH)(PO3) +COB O4 O(PO3) +COB O5 O(PO3) +COB P P(OC[5])(OC)(O)2 +COB O2 O(C[5]C[5]2H)(PO3) +COB C3R C[5](C[5]C[5]HO)(C[5]O[5]CH)(OP)(H){1|H<1>,1|N<3>} +COB C2R C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +COB O7R O(C[5]C[5]2H)(H) +COB C1R C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>,3|H<1>} +COB O6R O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +COB C4R C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +COB C5R C(C[5]C[5]O[5]H)(OH)(H)2 +COB O8R O(CC[5]HH)(H) +COB N1B N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|O<2>,2|C<3>,2|C<4>,2|H<1>} +COB C8B C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]H){1|C<3>,1|O<2>,2|C<4>,3|H<1>} +COB C2B C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>} +COB N3B N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>} +COB C9B C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,2|C<4>,2|H<1>} +COB C4B C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|C<4>,1|N<3>,2|C<3>} +COB C5B C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(CH3){1|C<3>,1|H<1>,1|N<2>} +COB C5M C(C[6a]C[6a]2)(H)3 +COB C6B C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(CH3){1|C<3>,1|H<1>,1|N<3>} +COB C6M C(C[6a]C[6a]2)(H)3 +COB C7B C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|C<4>} +COB C1A C(H)3 +COB H201 H(CC[5]HH) +COB H202 H(CC[5]HH) +COB H203 H(CC[5]HH) +COB H251 H(CC[5]HH) +COB H252 H(CC[5]HH) +COB H253 H(CC[5]HH) +COB H261 H(CC[5]CH) +COB H262 H(CC[5]CH) +COB H291 H(NCH) +COB H292 H(NCH) +COB H3 H(C[5]C[5]2C) +COB H301 H(CC[5]CH) +COB H302 H(CC[5]CH) +COB H311 H(CCCH) +COB H312 H(CCCH) +COB H331 H(NCH) +COB H332 H(NCH) +COB H351 H(CCHH) +COB H352 H(CCHH) +COB H353 H(CCHH) +COB H361 H(CC[5]HH) +COB H362 H(CC[5]HH) +COB H363 H(CC[5]HH) +COB H371 H(CC[5]CH) +COB H372 H(CC[5]CH) +COB H401 H(NCH) +COB H402 H(NCH) +COB H8 H(C[5]C[5]2C) +COB H411 H(CC[5]CH) +COB H412 H(CC[5]CH) +COB H421 H(CCCH) +COB H422 H(CCCH) +COB H451 H(NCH) +COB H452 H(NCH) +COB H10 H(CC[5]2) +COB H461 H(CC[5]HH) +COB H462 H(CC[5]HH) +COB H463 H(CC[5]HH) +COB H471 H(CC[5]HH) +COB H472 H(CC[5]HH) +COB H473 H(CC[5]HH) +COB H13 H(C[5]C[5]2C) +COB H481 H(CC[5]CH) +COB H482 H(CC[5]CH) +COB H491 H(CCCH) +COB H492 H(CCCH) +COB H521 H(NCH) +COB H522 H(NCH) +COB H531 H(CCHH) +COB H532 H(CCHH) +COB H533 H(CCHH) +COB H541 H(CC[5]HH) +COB H542 H(CC[5]HH) +COB H543 H(CC[5]HH) +COB H551 H(CC[5]CH) +COB H552 H(CC[5]CH) +COB H561 H(CCCH) +COB H562 H(CCCH) +COB H59 H(NCC) +COB H18 H(C[5]C[5]2C) +COB H601 H(CC[5]CH) +COB H602 H(CC[5]CH) +COB H621 H(NCH) +COB H622 H(NCH) +COB H1P1 H(CCHN) +COB H1P2 H(CCHN) +COB H2P H(CCCO) +COB H3P1 H(CCHH) +COB H3P2 H(CCHH) +COB H3P3 H(CCHH) +COB H3R H(C[5]C[5]2O) +COB H2R H(C[5]C[5]2O) +COB HOR7 H(OC[5]) +COB H1R H(C[5]N[5a]C[5]O[5]) +COB H4R H(C[5]C[5]O[5]C) +COB H5R1 H(CC[5]HO) +COB H5R2 H(CC[5]HO) +COB HOR8 H(OC) +COB H2B H(C[5a]N[5a]2) +COB H4B H(C[6a]C[5a,6a]C[6a]) +COB HM51 H(CC[6a]HH) +COB HM52 H(CC[6a]HH) +COB HM53 H(CC[6a]HH) +COB HM61 H(CC[6a]HH) +COB HM62 H(CC[6a]HH) +COB HM63 H(CC[6a]HH) +COB H7B H(C[6a]C[5a,6a]C[6a]) +COB H1A1 H(CHH) +COB H1A2 H(CHH) +COB H1A3 H(CHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -COB CO N21 single 1.810 0.020 1.810 0.020 -COB CO N22 single 1.810 0.020 1.810 0.020 -COB CO N23 single 1.810 0.020 1.810 0.020 -COB CO N24 single 1.810 0.020 1.810 0.020 -COB C1A CO single 1.980 0.020 1.980 0.020 -COB N21 C1 single 1.455 0.020 1.455 0.020 -COB N21 C4 double 1.260 0.020 1.260 0.020 -COB N22 C6 single 1.330 0.020 1.330 0.020 -COB N22 C9 double 1.260 0.020 1.260 0.020 -COB N23 C11 single 1.330 0.020 1.330 0.020 -COB N23 C14 double 1.260 0.020 1.260 0.020 -COB N24 C16 single 1.330 0.020 1.330 0.020 -COB N24 C19 double 1.260 0.020 1.260 0.020 -COB C20 C1 single 1.524 0.020 1.524 0.020 -COB C1 C2 single 1.524 0.020 1.524 0.020 -COB C1 C19 single 1.507 0.020 1.507 0.020 -COB H201 C20 single 1.089 0.010 0.989 0.005 -COB H202 C20 single 1.089 0.010 0.989 0.005 -COB H203 C20 single 1.089 0.010 0.989 0.005 -COB C25 C2 single 1.524 0.020 1.524 0.020 -COB C26 C2 single 1.524 0.020 1.524 0.020 -COB C2 C3 single 1.524 0.020 1.524 0.020 -COB H251 C25 single 1.089 0.010 0.989 0.005 -COB H252 C25 single 1.089 0.010 0.989 0.005 -COB H253 C25 single 1.089 0.010 0.989 0.005 -COB C27 C26 single 1.510 0.020 1.510 0.020 -COB H261 C26 single 1.089 0.010 0.989 0.005 -COB H262 C26 single 1.089 0.010 0.989 0.005 -COB O28 C27 double 1.220 0.020 1.220 0.020 -COB N29 C27 single 1.332 0.020 1.332 0.020 -COB H291 N29 single 1.016 0.010 0.899 0.007 -COB H292 N29 single 1.016 0.010 0.899 0.007 -COB C30 C3 single 1.524 0.020 1.524 0.020 -COB C3 C4 single 1.500 0.020 1.500 0.020 -COB H3 C3 single 1.089 0.010 0.989 0.005 -COB C31 C30 single 1.524 0.020 1.524 0.020 -COB H301 C30 single 1.089 0.010 0.989 0.005 -COB H302 C30 single 1.089 0.010 0.989 0.005 -COB C32 C31 single 1.510 0.020 1.510 0.020 -COB H311 C31 single 1.089 0.010 0.989 0.005 -COB H312 C31 single 1.089 0.010 0.989 0.005 -COB O34 C32 double 1.220 0.020 1.220 0.020 -COB N33 C32 single 1.332 0.020 1.332 0.020 -COB H331 N33 single 1.016 0.010 0.899 0.007 -COB H332 N33 single 1.016 0.010 0.899 0.007 -COB C4 C5 single 1.460 0.020 1.460 0.020 -COB C35 C5 single 1.500 0.020 1.500 0.020 -COB C5 C6 double 1.330 0.020 1.330 0.020 -COB H351 C35 single 1.089 0.010 0.989 0.005 -COB H352 C35 single 1.089 0.010 0.989 0.005 -COB H353 C35 single 1.089 0.010 0.989 0.005 -COB C6 C7 single 1.507 0.020 1.507 0.020 -COB C36 C7 single 1.524 0.020 1.524 0.020 -COB C37 C7 single 1.524 0.020 1.524 0.020 -COB C7 C8 single 1.524 0.020 1.524 0.020 -COB H361 C36 single 1.089 0.010 0.989 0.005 -COB H362 C36 single 1.089 0.010 0.989 0.005 -COB H363 C36 single 1.089 0.010 0.989 0.005 -COB C38 C37 single 1.510 0.020 1.510 0.020 -COB H371 C37 single 1.089 0.010 0.989 0.005 -COB H372 C37 single 1.089 0.010 0.989 0.005 -COB O39 C38 double 1.220 0.020 1.220 0.020 -COB N40 C38 single 1.332 0.020 1.332 0.020 -COB H401 N40 single 1.016 0.010 0.899 0.007 -COB H402 N40 single 1.016 0.010 0.899 0.007 -COB C41 C8 single 1.524 0.020 1.524 0.020 -COB C8 C9 single 1.500 0.020 1.500 0.020 -COB H8 C8 single 1.089 0.010 0.989 0.005 -COB C42 C41 single 1.524 0.020 1.524 0.020 -COB H411 C41 single 1.089 0.010 0.989 0.005 -COB H412 C41 single 1.089 0.010 0.989 0.005 -COB C43 C42 single 1.510 0.020 1.510 0.020 -COB H421 C42 single 1.089 0.010 0.989 0.005 -COB H422 C42 single 1.089 0.010 0.989 0.005 -COB O44 C43 double 1.220 0.020 1.220 0.020 -COB N45 C43 single 1.332 0.020 1.332 0.020 -COB H451 N45 single 1.016 0.010 0.899 0.007 -COB H452 N45 single 1.016 0.010 0.899 0.007 -COB C9 C10 single 1.475 0.020 1.475 0.020 -COB C10 C11 double 1.340 0.020 1.340 0.020 -COB H10 C10 single 1.082 0.013 0.975 0.010 -COB C11 C12 single 1.507 0.020 1.507 0.020 -COB C46 C12 single 1.524 0.020 1.524 0.020 -COB C47 C12 single 1.524 0.020 1.524 0.020 -COB C12 C13 single 1.524 0.020 1.524 0.020 -COB H461 C46 single 1.089 0.010 0.989 0.005 -COB H462 C46 single 1.089 0.010 0.989 0.005 -COB H463 C46 single 1.089 0.010 0.989 0.005 -COB H471 C47 single 1.089 0.010 0.989 0.005 -COB H472 C47 single 1.089 0.010 0.989 0.005 -COB H473 C47 single 1.089 0.010 0.989 0.005 -COB C48 C13 single 1.524 0.020 1.524 0.020 -COB C13 C14 single 1.500 0.020 1.500 0.020 -COB H13 C13 single 1.089 0.010 0.989 0.005 -COB C49 C48 single 1.524 0.020 1.524 0.020 -COB H481 C48 single 1.089 0.010 0.989 0.005 -COB H482 C48 single 1.089 0.010 0.989 0.005 -COB C50 C49 single 1.510 0.020 1.510 0.020 -COB H491 C49 single 1.089 0.010 0.989 0.005 -COB H492 C49 single 1.089 0.010 0.989 0.005 -COB O51 C50 double 1.220 0.020 1.220 0.020 -COB N52 C50 single 1.332 0.020 1.332 0.020 -COB H521 N52 single 1.016 0.010 0.899 0.007 -COB H522 N52 single 1.016 0.010 0.899 0.007 -COB C14 C15 single 1.460 0.020 1.460 0.020 -COB C53 C15 single 1.500 0.020 1.500 0.020 -COB C15 C16 double 1.330 0.020 1.330 0.020 -COB H531 C53 single 1.089 0.010 0.989 0.005 -COB H532 C53 single 1.089 0.010 0.989 0.005 -COB H533 C53 single 1.089 0.010 0.989 0.005 -COB C16 C17 single 1.507 0.020 1.507 0.020 -COB C54 C17 single 1.524 0.020 1.524 0.020 -COB C17 C55 single 1.524 0.020 1.524 0.020 -COB C18 C17 single 1.524 0.020 1.524 0.020 -COB H541 C54 single 1.089 0.010 0.989 0.005 -COB H542 C54 single 1.089 0.010 0.989 0.005 -COB H543 C54 single 1.089 0.010 0.989 0.005 -COB C55 C56 single 1.524 0.020 1.524 0.020 -COB H551 C55 single 1.089 0.010 0.989 0.005 -COB H552 C55 single 1.089 0.010 0.989 0.005 -COB C56 C57 single 1.510 0.020 1.510 0.020 -COB H561 C56 single 1.089 0.010 0.989 0.005 -COB H562 C56 single 1.089 0.010 0.989 0.005 -COB O58 C57 double 1.220 0.020 1.220 0.020 -COB C57 N59 single 1.330 0.020 1.330 0.020 -COB N59 C1P single 1.450 0.020 1.450 0.020 -COB H59 N59 single 1.016 0.010 0.899 0.007 -COB C60 C18 single 1.524 0.020 1.524 0.020 -COB C19 C18 single 1.500 0.020 1.500 0.020 -COB H18 C18 single 1.089 0.010 0.989 0.005 -COB C61 C60 single 1.510 0.020 1.510 0.020 -COB H601 C60 single 1.089 0.010 0.989 0.005 -COB H602 C60 single 1.089 0.010 0.989 0.005 -COB O63 C61 double 1.220 0.020 1.220 0.020 -COB N62 C61 single 1.332 0.020 1.332 0.020 -COB H621 N62 single 1.016 0.010 0.899 0.007 -COB H622 N62 single 1.016 0.010 0.899 0.007 -COB C1P C2P single 1.524 0.020 1.524 0.020 -COB H1P1 C1P single 1.089 0.010 0.989 0.005 -COB H1P2 C1P single 1.089 0.010 0.989 0.005 -COB C3P C2P single 1.524 0.020 1.524 0.020 -COB C2P O3 single 1.426 0.020 1.426 0.020 -COB H2P C2P single 1.089 0.010 0.989 0.005 -COB H3P1 C3P single 1.089 0.010 0.989 0.005 -COB H3P2 C3P single 1.089 0.010 0.989 0.005 -COB H3P3 C3P single 1.089 0.010 0.989 0.005 -COB O3 P single 1.610 0.020 1.610 0.020 -COB O4 P deloc 1.510 0.020 1.510 0.020 -COB P O5 deloc 1.510 0.020 1.510 0.020 -COB O2 P single 1.610 0.020 1.610 0.020 -COB C3R O2 single 1.426 0.020 1.426 0.020 -COB C3R C2R single 1.524 0.020 1.524 0.020 -COB C4R C3R single 1.524 0.020 1.524 0.020 -COB H3R C3R single 1.089 0.010 0.989 0.005 -COB O7R C2R single 1.432 0.020 1.432 0.020 -COB C2R C1R single 1.524 0.020 1.524 0.020 -COB H2R C2R single 1.089 0.010 0.989 0.005 -COB HOR7 O7R single 0.970 0.012 0.839 0.014 -COB C1R O6R single 1.426 0.020 1.426 0.020 -COB N1B C1R single 1.485 0.020 1.485 0.020 -COB H1R C1R single 1.089 0.010 0.989 0.005 -COB O6R C4R single 1.426 0.020 1.426 0.020 -COB C5R C4R single 1.524 0.020 1.524 0.020 -COB H4R C4R single 1.089 0.010 0.989 0.005 -COB O8R C5R single 1.432 0.020 1.432 0.020 -COB H5R1 C5R single 1.089 0.010 0.989 0.005 -COB H5R2 C5R single 1.089 0.010 0.989 0.005 -COB HOR8 O8R single 0.970 0.012 0.839 0.014 -COB N1B C8B single 1.337 0.020 1.337 0.020 -COB C2B N1B single 1.337 0.020 1.337 0.020 -COB C8B C9B double 1.490 0.020 1.490 0.020 -COB C8B C7B single 1.390 0.020 1.390 0.020 -COB N3B C2B double 1.350 0.020 1.350 0.020 -COB H2B C2B single 1.082 0.013 0.975 0.010 -COB C9B N3B single 1.350 0.020 1.350 0.020 -COB C4B C9B single 1.390 0.020 1.390 0.020 -COB C5B C4B double 1.390 0.020 1.390 0.020 -COB H4B C4B single 1.082 0.013 0.975 0.010 -COB C5M C5B single 1.506 0.020 1.506 0.020 -COB C6B C5B single 1.487 0.020 1.487 0.020 -COB HM51 C5M single 1.089 0.010 0.989 0.005 -COB HM52 C5M single 1.089 0.010 0.989 0.005 -COB HM53 C5M single 1.089 0.010 0.989 0.005 -COB C6M C6B single 1.506 0.020 1.506 0.020 -COB C7B C6B double 1.390 0.020 1.390 0.020 -COB HM61 C6M single 1.089 0.010 0.989 0.005 -COB HM62 C6M single 1.089 0.010 0.989 0.005 -COB HM63 C6M single 1.089 0.010 0.989 0.005 -COB H7B C7B single 1.082 0.013 0.975 0.010 -COB H1A1 C1A single 1.089 0.010 0.989 0.005 -COB H1A2 C1A single 1.089 0.010 0.989 0.005 -COB H1A3 C1A single 1.089 0.010 0.989 0.005 +COB CO N21 SINGLE n 1.91 0.02 1.91 0.02 +COB CO N22 SINGLE n 1.91 0.02 1.91 0.02 +COB CO N23 SINGLE n 1.91 0.02 1.91 0.02 +COB CO N24 SINGLE n 1.91 0.02 1.91 0.02 +COB CO C1A SINGLE n 1.95 0.04 1.95 0.04 +COB N21 C1 SINGLE n 1.476 0.0100 1.476 0.0100 +COB N21 C4 DOUBLE n 1.294 0.0168 1.294 0.0168 +COB N22 C6 SINGLE n 1.357 0.0200 1.357 0.0200 +COB N22 C9 DOUBLE n 1.355 0.0191 1.355 0.0191 +COB N23 C11 SINGLE n 1.357 0.0200 1.357 0.0200 +COB N23 C14 DOUBLE n 1.357 0.0200 1.357 0.0200 +COB N24 C16 SINGLE n 1.321 0.0200 1.321 0.0200 +COB N24 C19 DOUBLE n 1.285 0.0100 1.285 0.0100 +COB C1 C20 SINGLE n 1.522 0.0100 1.522 0.0100 +COB C1 C2 SINGLE n 1.548 0.0100 1.548 0.0100 +COB C1 C19 SINGLE n 1.502 0.0151 1.502 0.0151 +COB C2 C25 SINGLE n 1.531 0.0119 1.531 0.0119 +COB C2 C26 SINGLE n 1.549 0.0118 1.549 0.0118 +COB C2 C3 SINGLE n 1.562 0.0104 1.562 0.0104 +COB C26 C27 SINGLE n 1.514 0.0112 1.514 0.0112 +COB C27 O28 DOUBLE n 1.236 0.0100 1.236 0.0100 +COB C27 N29 SINGLE n 1.329 0.0100 1.329 0.0100 +COB C3 C30 SINGLE n 1.550 0.0100 1.550 0.0100 +COB C3 C4 SINGLE n 1.518 0.0114 1.518 0.0114 +COB C30 C31 SINGLE n 1.533 0.0100 1.533 0.0100 +COB C31 C32 SINGLE n 1.515 0.0100 1.515 0.0100 +COB C32 O34 DOUBLE n 1.236 0.0100 1.236 0.0100 +COB C32 N33 SINGLE n 1.325 0.0100 1.325 0.0100 +COB C4 C5 SINGLE n 1.347 0.0200 1.347 0.0200 +COB C5 C35 SINGLE n 1.518 0.0100 1.518 0.0100 +COB C5 C6 DOUBLE n 1.347 0.0200 1.347 0.0200 +COB C6 C7 SINGLE n 1.524 0.0126 1.524 0.0126 +COB C7 C36 SINGLE n 1.535 0.0100 1.535 0.0100 +COB C7 C37 SINGLE n 1.562 0.0100 1.562 0.0100 +COB C7 C8 SINGLE n 1.555 0.0100 1.555 0.0100 +COB C37 C38 SINGLE n 1.516 0.0100 1.516 0.0100 +COB C38 O39 DOUBLE n 1.236 0.0100 1.236 0.0100 +COB C38 N40 SINGLE n 1.329 0.0100 1.329 0.0100 +COB C8 C41 SINGLE n 1.544 0.0100 1.544 0.0100 +COB C8 C9 SINGLE n 1.518 0.0114 1.518 0.0114 +COB C41 C42 SINGLE n 1.533 0.0100 1.533 0.0100 +COB C42 C43 SINGLE n 1.515 0.0100 1.515 0.0100 +COB C43 O44 DOUBLE n 1.236 0.0100 1.236 0.0100 +COB C43 N45 SINGLE n 1.325 0.0100 1.325 0.0100 +COB C9 C10 SINGLE n 1.369 0.0200 1.369 0.0200 +COB C10 C11 DOUBLE n 1.369 0.0200 1.369 0.0200 +COB C11 C12 SINGLE n 1.524 0.0126 1.524 0.0126 +COB C12 C46 SINGLE n 1.536 0.0103 1.536 0.0103 +COB C12 C47 SINGLE n 1.536 0.0103 1.536 0.0103 +COB C12 C13 SINGLE n 1.546 0.0100 1.546 0.0100 +COB C13 C48 SINGLE n 1.544 0.0100 1.544 0.0100 +COB C13 C14 SINGLE n 1.518 0.0114 1.518 0.0114 +COB C48 C49 SINGLE n 1.533 0.0100 1.533 0.0100 +COB C49 C50 SINGLE n 1.515 0.0100 1.515 0.0100 +COB C50 O51 DOUBLE n 1.236 0.0100 1.236 0.0100 +COB C50 N52 SINGLE n 1.325 0.0100 1.325 0.0100 +COB C14 C15 SINGLE n 1.347 0.0200 1.347 0.0200 +COB C15 C53 SINGLE n 1.518 0.0100 1.518 0.0100 +COB C15 C16 DOUBLE n 1.347 0.0200 1.347 0.0200 +COB C16 C17 SINGLE n 1.524 0.0126 1.524 0.0126 +COB C17 C54 SINGLE n 1.524 0.0145 1.524 0.0145 +COB C17 C55 SINGLE n 1.544 0.0100 1.544 0.0100 +COB C17 C18 SINGLE n 1.553 0.0106 1.553 0.0106 +COB C55 C56 SINGLE n 1.533 0.0100 1.533 0.0100 +COB C56 C57 SINGLE n 1.510 0.0100 1.510 0.0100 +COB C57 O58 DOUBLE n 1.234 0.0183 1.234 0.0183 +COB C57 N59 SINGLE n 1.338 0.0100 1.338 0.0100 +COB N59 C1P SINGLE n 1.455 0.0100 1.455 0.0100 +COB C18 C60 SINGLE n 1.530 0.0100 1.530 0.0100 +COB C18 C19 SINGLE n 1.495 0.0100 1.495 0.0100 +COB C60 C61 SINGLE n 1.513 0.0115 1.513 0.0115 +COB C61 O63 DOUBLE n 1.236 0.0100 1.236 0.0100 +COB C61 N62 SINGLE n 1.329 0.0100 1.329 0.0100 +COB C1P C2P SINGLE n 1.514 0.0173 1.514 0.0173 +COB C2P C3P SINGLE n 1.511 0.0100 1.511 0.0100 +COB C2P O3 SINGLE n 1.452 0.0100 1.452 0.0100 +COB O3 P SINGLE n 1.584 0.0100 1.584 0.0100 +COB O4 P DOUBLE n 1.491 0.0100 1.491 0.0100 +COB O5 P SINGLE n 1.491 0.0100 1.491 0.0100 +COB P O2 SINGLE n 1.607 0.0100 1.607 0.0100 +COB O2 C3R SINGLE n 1.421 0.0119 1.421 0.0119 +COB C3R C2R SINGLE n 1.531 0.0118 1.531 0.0118 +COB C3R C4R SINGLE n 1.527 0.0114 1.527 0.0114 +COB C2R O7R SINGLE n 1.412 0.0100 1.412 0.0100 +COB C2R C1R SINGLE n 1.519 0.0100 1.519 0.0100 +COB C1R O6R SINGLE n 1.428 0.0100 1.428 0.0100 +COB C1R N1B SINGLE n 1.452 0.0111 1.452 0.0111 +COB O6R C4R SINGLE n 1.444 0.0100 1.444 0.0100 +COB C4R C5R SINGLE n 1.511 0.0100 1.511 0.0100 +COB C5R O8R SINGLE n 1.418 0.0110 1.418 0.0110 +COB N1B C8B SINGLE y 1.380 0.0127 1.380 0.0127 +COB N1B C2B SINGLE y 1.352 0.0114 1.352 0.0114 +COB C8B C9B DOUBLE y 1.403 0.0100 1.403 0.0100 +COB C8B C7B SINGLE y 1.391 0.0100 1.391 0.0100 +COB C2B N3B DOUBLE y 1.311 0.0100 1.311 0.0100 +COB N3B C9B SINGLE y 1.395 0.0100 1.395 0.0100 +COB C9B C4B SINGLE y 1.395 0.0100 1.395 0.0100 +COB C4B C5B DOUBLE y 1.380 0.0100 1.380 0.0100 +COB C5B C5M SINGLE n 1.510 0.0115 1.510 0.0115 +COB C5B C6B SINGLE y 1.415 0.0124 1.415 0.0124 +COB C6B C6M SINGLE n 1.505 0.0114 1.505 0.0114 +COB C6B C7B DOUBLE y 1.387 0.0100 1.387 0.0100 +COB C20 H201 SINGLE n 1.092 0.0100 0.954 0.0200 +COB C20 H202 SINGLE n 1.092 0.0100 0.954 0.0200 +COB C20 H203 SINGLE n 1.092 0.0100 0.954 0.0200 +COB C25 H251 SINGLE n 1.092 0.0100 0.974 0.0132 +COB C25 H252 SINGLE n 1.092 0.0100 0.974 0.0132 +COB C25 H253 SINGLE n 1.092 0.0100 0.974 0.0132 +COB C26 H261 SINGLE n 1.092 0.0100 0.990 0.0100 +COB C26 H262 SINGLE n 1.092 0.0100 0.990 0.0100 +COB N29 H291 SINGLE n 1.013 0.0120 0.887 0.0200 +COB N29 H292 SINGLE n 1.013 0.0120 0.887 0.0200 +COB C3 H3 SINGLE n 1.092 0.0100 0.985 0.0144 +COB C30 H301 SINGLE n 1.092 0.0100 0.985 0.0191 +COB C30 H302 SINGLE n 1.092 0.0100 0.985 0.0191 +COB C31 H311 SINGLE n 1.092 0.0100 0.968 0.0146 +COB C31 H312 SINGLE n 1.092 0.0100 0.968 0.0146 +COB N33 H331 SINGLE n 1.013 0.0120 0.887 0.0200 +COB N33 H332 SINGLE n 1.013 0.0120 0.887 0.0200 +COB C35 H351 SINGLE n 1.092 0.0100 0.970 0.0100 +COB C35 H352 SINGLE n 1.092 0.0100 0.970 0.0100 +COB C35 H353 SINGLE n 1.092 0.0100 0.970 0.0100 +COB C36 H361 SINGLE n 1.092 0.0100 0.976 0.0200 +COB C36 H362 SINGLE n 1.092 0.0100 0.976 0.0200 +COB C36 H363 SINGLE n 1.092 0.0100 0.976 0.0200 +COB C37 H371 SINGLE n 1.092 0.0100 0.970 0.0132 +COB C37 H372 SINGLE n 1.092 0.0100 0.970 0.0132 +COB N40 H401 SINGLE n 1.013 0.0120 0.887 0.0200 +COB N40 H402 SINGLE n 1.013 0.0120 0.887 0.0200 +COB C8 H8 SINGLE n 1.092 0.0100 0.993 0.0100 +COB C41 H411 SINGLE n 1.092 0.0100 0.985 0.0191 +COB C41 H412 SINGLE n 1.092 0.0100 0.985 0.0191 +COB C42 H421 SINGLE n 1.092 0.0100 0.968 0.0146 +COB C42 H422 SINGLE n 1.092 0.0100 0.968 0.0146 +COB N45 H451 SINGLE n 1.013 0.0120 0.887 0.0200 +COB N45 H452 SINGLE n 1.013 0.0120 0.887 0.0200 +COB C10 H10 SINGLE n 1.085 0.0150 0.943 0.0200 +COB C46 H461 SINGLE n 1.092 0.0100 0.976 0.0200 +COB C46 H462 SINGLE n 1.092 0.0100 0.976 0.0200 +COB C46 H463 SINGLE n 1.092 0.0100 0.976 0.0200 +COB C47 H471 SINGLE n 1.092 0.0100 0.976 0.0200 +COB C47 H472 SINGLE n 1.092 0.0100 0.976 0.0200 +COB C47 H473 SINGLE n 1.092 0.0100 0.976 0.0200 +COB C13 H13 SINGLE n 1.092 0.0100 0.993 0.0100 +COB C48 H481 SINGLE n 1.092 0.0100 0.985 0.0191 +COB C48 H482 SINGLE n 1.092 0.0100 0.985 0.0191 +COB C49 H491 SINGLE n 1.092 0.0100 0.968 0.0146 +COB C49 H492 SINGLE n 1.092 0.0100 0.968 0.0146 +COB N52 H521 SINGLE n 1.013 0.0120 0.887 0.0200 +COB N52 H522 SINGLE n 1.013 0.0120 0.887 0.0200 +COB C53 H531 SINGLE n 1.092 0.0100 0.970 0.0100 +COB C53 H532 SINGLE n 1.092 0.0100 0.970 0.0100 +COB C53 H533 SINGLE n 1.092 0.0100 0.970 0.0100 +COB C54 H541 SINGLE n 1.092 0.0100 0.976 0.0200 +COB C54 H542 SINGLE n 1.092 0.0100 0.976 0.0200 +COB C54 H543 SINGLE n 1.092 0.0100 0.976 0.0200 +COB C55 H551 SINGLE n 1.092 0.0100 0.978 0.0105 +COB C55 H552 SINGLE n 1.092 0.0100 0.978 0.0105 +COB C56 H561 SINGLE n 1.092 0.0100 0.968 0.0146 +COB C56 H562 SINGLE n 1.092 0.0100 0.968 0.0146 +COB N59 H59 SINGLE n 1.013 0.0120 0.874 0.0200 +COB C18 H18 SINGLE n 1.092 0.0100 0.989 0.0162 +COB C60 H601 SINGLE n 1.092 0.0100 0.979 0.0125 +COB C60 H602 SINGLE n 1.092 0.0100 0.979 0.0125 +COB N62 H621 SINGLE n 1.013 0.0120 0.887 0.0200 +COB N62 H622 SINGLE n 1.013 0.0120 0.887 0.0200 +COB C1P H1P1 SINGLE n 1.092 0.0100 0.986 0.0113 +COB C1P H1P2 SINGLE n 1.092 0.0100 0.986 0.0113 +COB C2P H2P SINGLE n 1.092 0.0100 0.994 0.0133 +COB C3P H3P1 SINGLE n 1.092 0.0100 0.972 0.0156 +COB C3P H3P2 SINGLE n 1.092 0.0100 0.972 0.0156 +COB C3P H3P3 SINGLE n 1.092 0.0100 0.972 0.0156 +COB C3R H3R SINGLE n 1.092 0.0100 0.986 0.0150 +COB C2R H2R SINGLE n 1.092 0.0100 0.991 0.0200 +COB O7R HOR7 SINGLE n 0.972 0.0180 0.839 0.0200 +COB C1R H1R SINGLE n 1.092 0.0100 0.994 0.0114 +COB C4R H4R SINGLE n 1.092 0.0100 0.990 0.0200 +COB C5R H5R1 SINGLE n 1.092 0.0100 0.979 0.0200 +COB C5R H5R2 SINGLE n 1.092 0.0100 0.979 0.0200 +COB O8R HOR8 SINGLE n 0.972 0.0180 0.846 0.0200 +COB C2B H2B SINGLE n 1.085 0.0150 0.939 0.0149 +COB C4B H4B SINGLE n 1.085 0.0150 0.944 0.0158 +COB C5M HM51 SINGLE n 1.092 0.0100 0.972 0.0144 +COB C5M HM52 SINGLE n 1.092 0.0100 0.972 0.0144 +COB C5M HM53 SINGLE n 1.092 0.0100 0.972 0.0144 +COB C6M HM61 SINGLE n 1.092 0.0100 0.972 0.0144 +COB C6M HM62 SINGLE n 1.092 0.0100 0.972 0.0144 +COB C6M HM63 SINGLE n 1.092 0.0100 0.972 0.0144 +COB C7B H7B SINGLE n 1.085 0.0150 0.954 0.0153 +COB C1A H1A1 SINGLE n 1.092 0.0100 0.945 0.0129 +COB C1A H1A2 SINGLE n 1.092 0.0100 0.945 0.0129 +COB C1A H1A3 SINGLE n 1.092 0.0100 0.945 0.0129 loop_ _chem_comp_angle.comp_id @@ -611,370 +799,370 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -COB O5 P O4 119.900 3.000 -COB O5 P O2 108.200 3.000 -COB O5 P O3 108.200 3.000 -COB O4 P O2 108.200 3.000 -COB O4 P O3 108.200 3.000 -COB O2 P O3 102.600 3.000 -COB P O2 C3R 120.500 3.000 -COB O2 C3R H3R 109.470 3.000 -COB O2 C3R C4R 109.470 3.000 -COB O2 C3R C2R 109.470 3.000 -COB H3R C3R C4R 108.340 3.000 -COB H3R C3R C2R 108.340 3.000 -COB C4R C3R C2R 111.000 3.000 -COB C3R C4R H4R 108.340 3.000 -COB C3R C4R C5R 111.000 3.000 -COB C3R C4R O6R 109.470 3.000 -COB H4R C4R C5R 108.340 3.000 -COB H4R C4R O6R 109.470 3.000 -COB C5R C4R O6R 109.470 3.000 -COB C4R C5R H5R1 109.470 3.000 -COB C4R C5R H5R2 109.470 3.000 -COB C4R C5R O8R 109.470 3.000 -COB H5R1 C5R H5R2 107.900 3.000 -COB H5R1 C5R O8R 109.470 3.000 -COB H5R2 C5R O8R 109.470 3.000 -COB C5R O8R HOR8 109.470 3.000 -COB C4R O6R C1R 111.800 3.000 -COB O6R C1R H1R 109.470 3.000 -COB O6R C1R N1B 109.470 3.000 -COB O6R C1R C2R 109.470 3.000 -COB H1R C1R N1B 109.470 3.000 -COB H1R C1R C2R 108.340 3.000 -COB N1B C1R C2R 109.470 3.000 -COB C1R N1B C2B 126.000 3.000 -COB C1R N1B C8B 126.000 3.000 -COB C2B N1B C8B 108.000 3.000 -COB N1B C2B H2B 126.000 3.000 -COB N1B C2B N3B 108.000 3.000 -COB H2B C2B N3B 126.000 3.000 -COB C2B N3B C9B 108.000 3.000 -COB N3B C9B C4B 132.000 3.000 -COB N3B C9B C8B 108.000 3.000 -COB C4B C9B C8B 120.000 3.000 -COB C9B C4B H4B 120.000 3.000 -COB C9B C4B C5B 120.000 3.000 -COB H4B C4B C5B 120.000 3.000 -COB C4B C5B C5M 120.000 3.000 -COB C4B C5B C6B 120.000 3.000 -COB C5M C5B C6B 120.000 3.000 -COB C5B C5M HM53 109.470 3.000 -COB C5B C5M HM52 109.470 3.000 -COB C5B C5M HM51 109.470 3.000 -COB HM53 C5M HM52 109.470 3.000 -COB HM53 C5M HM51 109.470 3.000 -COB HM52 C5M HM51 109.470 3.000 -COB C5B C6B C6M 120.000 3.000 -COB C5B C6B C7B 120.000 3.000 -COB C6M C6B C7B 120.000 3.000 -COB C6B C6M HM63 109.470 3.000 -COB C6B C6M HM62 109.470 3.000 -COB C6B C6M HM61 109.470 3.000 -COB HM63 C6M HM62 109.470 3.000 -COB HM63 C6M HM61 109.470 3.000 -COB HM62 C6M HM61 109.470 3.000 -COB C6B C7B H7B 120.000 3.000 -COB C6B C7B C8B 120.000 3.000 -COB H7B C7B C8B 120.000 3.000 -COB C7B C8B N1B 132.000 3.000 -COB C7B C8B C9B 120.000 3.000 -COB N1B C8B C9B 108.000 3.000 -COB C1R C2R H2R 108.340 3.000 -COB C1R C2R O7R 109.470 3.000 -COB C1R C2R C3R 111.000 3.000 -COB H2R C2R O7R 109.470 3.000 -COB H2R C2R C3R 108.340 3.000 -COB O7R C2R C3R 109.470 3.000 -COB C2R O7R HOR7 109.470 3.000 -COB P O3 C2P 120.500 3.000 -COB O3 C2P H2P 109.470 3.000 -COB O3 C2P C3P 109.470 3.000 -COB O3 C2P C1P 109.470 3.000 -COB H2P C2P C3P 108.340 3.000 -COB H2P C2P C1P 108.340 3.000 -COB C3P C2P C1P 111.000 3.000 -COB C2P C3P H3P3 109.470 3.000 -COB C2P C3P H3P2 109.470 3.000 -COB C2P C3P H3P1 109.470 3.000 -COB H3P3 C3P H3P2 109.470 3.000 -COB H3P3 C3P H3P1 109.470 3.000 -COB H3P2 C3P H3P1 109.470 3.000 -COB C2P C1P H1P1 109.470 3.000 -COB C2P C1P H1P2 109.470 3.000 -COB C2P C1P N59 110.000 3.000 -COB H1P1 C1P H1P2 107.900 3.000 -COB H1P1 C1P N59 109.470 3.000 -COB H1P2 C1P N59 109.470 3.000 -COB C1P N59 H59 118.500 3.000 -COB C1P N59 C57 121.500 3.000 -COB H59 N59 C57 120.000 3.000 -COB N59 C57 O58 123.000 3.000 -COB N59 C57 C56 116.500 3.000 -COB O58 C57 C56 120.500 3.000 -COB C57 C56 H561 109.470 3.000 -COB C57 C56 H562 109.470 3.000 -COB C57 C56 C55 109.470 3.000 -COB H561 C56 H562 107.900 3.000 -COB H561 C56 C55 109.470 3.000 -COB H562 C56 C55 109.470 3.000 -COB C56 C55 H551 109.470 3.000 -COB C56 C55 H552 109.470 3.000 -COB C56 C55 C17 111.000 3.000 -COB H551 C55 H552 107.900 3.000 -COB H551 C55 C17 109.470 3.000 -COB H552 C55 C17 109.470 3.000 -COB C55 C17 C54 111.000 3.000 -COB C55 C17 C18 111.000 3.000 -COB C55 C17 C16 109.470 3.000 -COB C54 C17 C18 111.000 3.000 -COB C54 C17 C16 109.470 3.000 -COB C18 C17 C16 109.470 3.000 -COB C17 C54 H543 109.470 3.000 -COB C17 C54 H542 109.470 3.000 -COB C17 C54 H541 109.470 3.000 -COB H543 C54 H542 109.470 3.000 -COB H543 C54 H541 109.470 3.000 -COB H542 C54 H541 109.470 3.000 -COB C17 C18 H18 108.340 3.000 -COB C17 C18 C60 111.000 3.000 -COB C17 C18 C19 109.470 3.000 -COB H18 C18 C60 108.340 3.000 -COB H18 C18 C19 108.810 3.000 -COB C60 C18 C19 109.470 3.000 -COB C18 C60 H601 109.470 3.000 -COB C18 C60 H602 109.470 3.000 -COB C18 C60 C61 109.470 3.000 -COB H601 C60 H602 107.900 3.000 -COB H601 C60 C61 109.470 3.000 -COB H602 C60 C61 109.470 3.000 -COB C60 C61 N62 116.500 3.000 -COB C60 C61 O63 120.500 3.000 -COB N62 C61 O63 123.000 3.000 -COB C61 N62 H622 120.000 3.000 -COB C61 N62 H621 120.000 3.000 -COB H622 N62 H621 120.000 3.000 -COB C18 C19 C1 120.000 3.000 -COB C18 C19 N24 116.500 3.000 -COB C1 C19 N24 116.500 3.000 -COB C19 C1 C20 109.470 3.000 -COB C19 C1 N21 111.600 3.000 -COB C19 C1 C2 111.000 3.000 -COB N21 C1 C2 111.600 3.000 -COB C20 C1 N21 111.600 3.000 -COB C20 C1 C2 111.000 3.000 -COB C1 C20 H203 109.470 3.000 -COB C1 C20 H202 109.470 3.000 -COB C1 C20 H201 109.470 3.000 -COB H203 C20 H202 109.470 3.000 -COB H203 C20 H201 109.470 3.000 -COB H202 C20 H201 109.470 3.000 -COB C19 N24 CO 120.000 3.000 -COB C19 N24 C16 120.000 3.000 -COB CO N24 C16 120.000 3.000 -COB N24 CO C1A 90.000 3.000 -COB N24 CO N21 90.000 3.000 -COB N24 CO N22 180.000 3.000 -COB N24 CO N23 90.000 3.000 -COB N21 CO N22 90.000 3.000 -COB N21 CO N23 90.000 3.000 -COB N22 CO N23 90.000 3.000 -COB C1A CO N21 90.000 3.000 -COB C1A CO N22 90.000 3.000 -COB C1A CO N23 90.000 3.000 -COB CO C1A H1A3 109.470 3.000 -COB CO C1A H1A2 109.470 3.000 -COB CO C1A H1A1 109.470 3.000 -COB H1A3 C1A H1A2 109.470 3.000 -COB H1A3 C1A H1A1 109.470 3.000 -COB H1A2 C1A H1A1 109.470 3.000 -COB C17 C16 C15 120.000 3.000 -COB C17 C16 N24 116.500 3.000 -COB C15 C16 N24 116.500 3.000 -COB C16 C15 C53 120.000 3.000 -COB C16 C15 C14 120.000 3.000 -COB C53 C15 C14 120.000 3.000 -COB C15 C53 H533 109.470 3.000 -COB C15 C53 H532 109.470 3.000 -COB C15 C53 H531 109.470 3.000 -COB H533 C53 H532 109.470 3.000 -COB H533 C53 H531 109.470 3.000 -COB H532 C53 H531 109.470 3.000 -COB C15 C14 N23 116.500 3.000 -COB C15 C14 C13 120.000 3.000 -COB N23 C14 C13 116.500 3.000 -COB C14 N23 CO 120.000 3.000 -COB C14 N23 C11 120.000 3.000 -COB CO N23 C11 120.000 3.000 -COB C14 C13 H13 108.810 3.000 -COB C14 C13 C48 109.470 3.000 -COB C14 C13 C12 109.470 3.000 -COB H13 C13 C48 108.340 3.000 -COB H13 C13 C12 108.340 3.000 -COB C48 C13 C12 111.000 3.000 -COB C13 C48 H481 109.470 3.000 -COB C13 C48 H482 109.470 3.000 -COB C13 C48 C49 111.000 3.000 -COB H481 C48 H482 107.900 3.000 -COB H481 C48 C49 109.470 3.000 -COB H482 C48 C49 109.470 3.000 -COB C48 C49 H491 109.470 3.000 -COB C48 C49 H492 109.470 3.000 -COB C48 C49 C50 109.470 3.000 -COB H491 C49 H492 107.900 3.000 -COB H491 C49 C50 109.470 3.000 -COB H492 C49 C50 109.470 3.000 -COB C49 C50 N52 116.500 3.000 -COB C49 C50 O51 120.500 3.000 -COB N52 C50 O51 123.000 3.000 -COB C50 N52 H522 120.000 3.000 -COB C50 N52 H521 120.000 3.000 -COB H522 N52 H521 120.000 3.000 -COB C13 C12 C46 111.000 3.000 -COB C13 C12 C47 111.000 3.000 -COB C13 C12 C11 109.470 3.000 -COB C46 C12 C47 111.000 3.000 -COB C46 C12 C11 109.470 3.000 -COB C47 C12 C11 109.470 3.000 -COB C12 C46 H463 109.470 3.000 -COB C12 C46 H462 109.470 3.000 -COB C12 C46 H461 109.470 3.000 -COB H463 C46 H462 109.470 3.000 -COB H463 C46 H461 109.470 3.000 -COB H462 C46 H461 109.470 3.000 -COB C12 C47 H473 109.470 3.000 -COB C12 C47 H472 109.470 3.000 -COB C12 C47 H471 109.470 3.000 -COB H473 C47 H472 109.470 3.000 -COB H473 C47 H471 109.470 3.000 -COB H472 C47 H471 109.470 3.000 -COB C12 C11 C10 120.000 3.000 -COB C12 C11 N23 116.500 3.000 -COB C10 C11 N23 116.500 3.000 -COB C11 C10 H10 120.000 3.000 -COB C11 C10 C9 120.000 3.000 -COB H10 C10 C9 120.000 3.000 -COB C10 C9 N22 116.500 3.000 -COB C10 C9 C8 120.000 3.000 -COB N22 C9 C8 116.500 3.000 -COB C9 N22 CO 120.000 3.000 -COB C9 N22 C6 120.000 3.000 -COB CO N22 C6 120.000 3.000 -COB C9 C8 H8 108.810 3.000 -COB C9 C8 C41 109.470 3.000 -COB C9 C8 C7 109.470 3.000 -COB H8 C8 C41 108.340 3.000 -COB H8 C8 C7 108.340 3.000 -COB C41 C8 C7 111.000 3.000 -COB C8 C41 H411 109.470 3.000 -COB C8 C41 H412 109.470 3.000 -COB C8 C41 C42 111.000 3.000 -COB H411 C41 H412 107.900 3.000 -COB H411 C41 C42 109.470 3.000 -COB H412 C41 C42 109.470 3.000 -COB C41 C42 H421 109.470 3.000 -COB C41 C42 H422 109.470 3.000 -COB C41 C42 C43 109.470 3.000 -COB H421 C42 H422 107.900 3.000 -COB H421 C42 C43 109.470 3.000 -COB H422 C42 C43 109.470 3.000 -COB C42 C43 N45 116.500 3.000 -COB C42 C43 O44 120.500 3.000 -COB N45 C43 O44 123.000 3.000 -COB C43 N45 H452 120.000 3.000 -COB C43 N45 H451 120.000 3.000 -COB H452 N45 H451 120.000 3.000 -COB C8 C7 C36 111.000 3.000 -COB C8 C7 C37 111.000 3.000 -COB C8 C7 C6 109.470 3.000 -COB C36 C7 C37 111.000 3.000 -COB C36 C7 C6 109.470 3.000 -COB C37 C7 C6 109.470 3.000 -COB C7 C36 H363 109.470 3.000 -COB C7 C36 H362 109.470 3.000 -COB C7 C36 H361 109.470 3.000 -COB H363 C36 H362 109.470 3.000 -COB H363 C36 H361 109.470 3.000 -COB H362 C36 H361 109.470 3.000 -COB C7 C37 H371 109.470 3.000 -COB C7 C37 H372 109.470 3.000 -COB C7 C37 C38 109.470 3.000 -COB H371 C37 H372 107.900 3.000 -COB H371 C37 C38 109.470 3.000 -COB H372 C37 C38 109.470 3.000 -COB C37 C38 N40 116.500 3.000 -COB C37 C38 O39 120.500 3.000 -COB N40 C38 O39 123.000 3.000 -COB C38 N40 H402 120.000 3.000 -COB C38 N40 H401 120.000 3.000 -COB H402 N40 H401 120.000 3.000 -COB C7 C6 C5 120.000 3.000 -COB C7 C6 N22 116.500 3.000 -COB C5 C6 N22 116.500 3.000 -COB C6 C5 C35 120.000 3.000 -COB C6 C5 C4 120.000 3.000 -COB C35 C5 C4 120.000 3.000 -COB C5 C35 H353 109.470 3.000 -COB C5 C35 H352 109.470 3.000 -COB C5 C35 H351 109.470 3.000 -COB H353 C35 H352 109.470 3.000 -COB H353 C35 H351 109.470 3.000 -COB H352 C35 H351 109.470 3.000 -COB C5 C4 N21 116.500 3.000 -COB C5 C4 C3 120.000 3.000 -COB N21 C4 C3 116.500 3.000 -COB C4 N21 CO 120.000 3.000 -COB C4 N21 C1 121.000 3.000 -COB CO N21 C1 120.000 3.000 -COB C4 C3 H3 108.810 3.000 -COB C4 C3 C30 109.470 3.000 -COB C4 C3 C2 109.470 3.000 -COB H3 C3 C30 108.340 3.000 -COB H3 C3 C2 108.340 3.000 -COB C30 C3 C2 111.000 3.000 -COB C3 C30 H301 109.470 3.000 -COB C3 C30 H302 109.470 3.000 -COB C3 C30 C31 111.000 3.000 -COB H301 C30 H302 107.900 3.000 -COB H301 C30 C31 109.470 3.000 -COB H302 C30 C31 109.470 3.000 -COB C30 C31 H311 109.470 3.000 -COB C30 C31 H312 109.470 3.000 -COB C30 C31 C32 109.470 3.000 -COB H311 C31 H312 107.900 3.000 -COB H311 C31 C32 109.470 3.000 -COB H312 C31 C32 109.470 3.000 -COB C31 C32 N33 116.500 3.000 -COB C31 C32 O34 120.500 3.000 -COB N33 C32 O34 123.000 3.000 -COB C32 N33 H332 120.000 3.000 -COB C32 N33 H331 120.000 3.000 -COB H332 N33 H331 120.000 3.000 -COB C3 C2 C25 111.000 3.000 -COB C3 C2 C26 111.000 3.000 -COB C3 C2 C1 111.000 3.000 -COB C25 C2 C26 111.000 3.000 -COB C25 C2 C1 111.000 3.000 -COB C26 C2 C1 111.000 3.000 -COB C2 C25 H253 109.470 3.000 -COB C2 C25 H252 109.470 3.000 -COB C2 C25 H251 109.470 3.000 -COB H253 C25 H252 109.470 3.000 -COB H253 C25 H251 109.470 3.000 -COB H252 C25 H251 109.470 3.000 -COB C2 C26 H261 109.470 3.000 -COB C2 C26 H262 109.470 3.000 -COB C2 C26 C27 109.470 3.000 -COB H261 C26 H262 107.900 3.000 -COB H261 C26 C27 109.470 3.000 -COB H262 C26 C27 109.470 3.000 -COB C26 C27 O28 120.500 3.000 -COB C26 C27 N29 116.500 3.000 -COB O28 C27 N29 123.000 3.000 -COB C27 N29 H292 120.000 3.000 -COB C27 N29 H291 120.000 3.000 -COB H292 N29 H291 120.000 3.000 +COB CO N21 C1 125.9360 5.0 +COB CO N21 C4 125.9360 5.0 +COB CO N22 C6 125.6290 5.0 +COB CO N22 C9 125.6290 5.0 +COB CO N23 C11 125.6290 5.0 +COB CO N23 C14 125.6290 5.0 +COB CO N24 C16 126.8525 5.0 +COB CO N24 C19 126.8525 5.0 +COB CO C1A H1A1 109.47 5.0 +COB CO C1A H1A2 109.47 5.0 +COB CO C1A H1A3 109.47 5.0 +COB C1 N21 C4 108.128 3.00 +COB C6 N22 C9 108.742 1.50 +COB C11 N23 C14 108.742 1.50 +COB C16 N24 C19 106.295 3.00 +COB N21 C1 C20 110.055 3.00 +COB N21 C1 C2 104.755 3.00 +COB N21 C1 C19 110.385 3.00 +COB C20 C1 C2 113.530 3.00 +COB C20 C1 C19 111.549 3.00 +COB C2 C1 C19 112.049 3.00 +COB C1 C20 H201 109.468 1.50 +COB C1 C20 H202 109.468 1.50 +COB C1 C20 H203 109.468 1.50 +COB H201 C20 H202 109.496 2.13 +COB H201 C20 H203 109.496 2.13 +COB H202 C20 H203 109.496 2.13 +COB C1 C2 C25 113.530 3.00 +COB C1 C2 C26 113.530 3.00 +COB C1 C2 C3 104.595 3.00 +COB C25 C2 C26 110.191 1.50 +COB C25 C2 C3 114.132 1.50 +COB C26 C2 C3 107.144 1.50 +COB C2 C25 H251 109.469 1.50 +COB C2 C25 H252 109.469 1.50 +COB C2 C25 H253 109.469 1.50 +COB H251 C25 H252 109.332 1.58 +COB H251 C25 H253 109.332 1.58 +COB H252 C25 H253 109.332 1.58 +COB C2 C26 C27 115.051 1.50 +COB C2 C26 H261 108.507 1.50 +COB C2 C26 H262 108.507 1.50 +COB C27 C26 H261 108.462 1.50 +COB C27 C26 H262 108.462 1.50 +COB H261 C26 H262 107.490 1.50 +COB C26 C27 O28 121.175 2.80 +COB C26 C27 N29 116.762 3.00 +COB O28 C27 N29 122.063 1.50 +COB C27 N29 H291 119.975 1.50 +COB C27 N29 H292 119.975 1.50 +COB H291 N29 H292 120.050 3.00 +COB C2 C3 C30 118.950 1.50 +COB C2 C3 C4 103.889 3.00 +COB C2 C3 H3 108.277 1.50 +COB C30 C3 C4 111.549 3.00 +COB C30 C3 H3 109.515 1.50 +COB C4 C3 H3 111.033 3.00 +COB C3 C30 C31 114.209 3.00 +COB C3 C30 H301 108.813 1.50 +COB C3 C30 H302 108.813 1.50 +COB C31 C30 H301 108.703 1.50 +COB C31 C30 H302 108.703 1.50 +COB H301 C30 H302 107.711 1.50 +COB C30 C31 C32 113.468 3.00 +COB C30 C31 H311 108.869 1.50 +COB C30 C31 H312 108.869 1.50 +COB C32 C31 H311 108.867 1.50 +COB C32 C31 H312 108.867 1.50 +COB H311 C31 H312 107.930 1.50 +COB C31 C32 O34 120.409 1.50 +COB C31 C32 N33 117.063 2.62 +COB O34 C32 N33 122.527 1.50 +COB C32 N33 H331 119.917 2.87 +COB C32 N33 H332 119.917 2.87 +COB H331 N33 H332 120.165 3.00 +COB N21 C4 C3 112.289 2.95 +COB N21 C4 C5 123.194 3.00 +COB C3 C4 C5 124.518 3.00 +COB C4 C5 C35 118.925 1.50 +COB C4 C5 C6 122.150 3.00 +COB C35 C5 C6 118.925 1.50 +COB C5 C35 H351 109.470 1.50 +COB C5 C35 H352 109.470 1.50 +COB C5 C35 H353 109.470 1.50 +COB H351 C35 H352 109.470 1.50 +COB H351 C35 H353 109.470 1.50 +COB H352 C35 H353 109.470 1.50 +COB N22 C6 C5 123.098 1.50 +COB N22 C6 C7 112.181 1.50 +COB C5 C6 C7 124.721 3.00 +COB C6 C7 C36 110.864 1.70 +COB C6 C7 C37 111.549 3.00 +COB C6 C7 C8 103.889 3.00 +COB C36 C7 C37 110.778 1.50 +COB C36 C7 C8 111.605 1.50 +COB C37 C7 C8 106.147 3.00 +COB C7 C36 H361 109.463 1.50 +COB C7 C36 H362 109.463 1.50 +COB C7 C36 H363 109.463 1.50 +COB H361 C36 H362 109.332 1.58 +COB H361 C36 H363 109.332 1.58 +COB H362 C36 H363 109.332 1.58 +COB C7 C37 C38 115.438 2.39 +COB C7 C37 H371 108.418 1.50 +COB C7 C37 H372 108.418 1.50 +COB C38 C37 H371 108.462 1.50 +COB C38 C37 H372 108.462 1.50 +COB H371 C37 H372 107.490 1.50 +COB C37 C38 O39 121.175 2.80 +COB C37 C38 N40 116.762 3.00 +COB O39 C38 N40 122.063 1.50 +COB C38 N40 H401 119.975 1.50 +COB C38 N40 H402 119.975 1.50 +COB H401 N40 H402 120.050 3.00 +COB C7 C8 C41 114.479 1.67 +COB C7 C8 C9 103.889 3.00 +COB C7 C8 H8 110.439 1.50 +COB C41 C8 C9 111.549 3.00 +COB C41 C8 H8 109.515 1.50 +COB C9 C8 H8 111.033 3.00 +COB C8 C41 C42 114.209 3.00 +COB C8 C41 H411 108.813 1.50 +COB C8 C41 H412 108.813 1.50 +COB C42 C41 H411 108.703 1.50 +COB C42 C41 H412 108.703 1.50 +COB H411 C41 H412 107.711 1.50 +COB C41 C42 C43 113.468 3.00 +COB C41 C42 H421 108.869 1.50 +COB C41 C42 H422 108.869 1.50 +COB C43 C42 H421 108.867 1.50 +COB C43 C42 H422 108.867 1.50 +COB H421 C42 H422 107.930 1.50 +COB C42 C43 O44 120.409 1.50 +COB C42 C43 N45 117.063 2.62 +COB O44 C43 N45 122.527 1.50 +COB C43 N45 H451 119.917 2.87 +COB C43 N45 H452 119.917 2.87 +COB H451 N45 H452 120.165 3.00 +COB N22 C9 C8 113.183 1.78 +COB N22 C9 C10 123.425 3.00 +COB C8 C9 C10 123.392 3.00 +COB C9 C10 C11 124.283 3.00 +COB C9 C10 H10 117.859 2.75 +COB C11 C10 H10 117.859 2.75 +COB N23 C11 C10 123.534 3.00 +COB N23 C11 C12 113.814 1.50 +COB C10 C11 C12 122.652 2.57 +COB C11 C12 C46 110.864 1.70 +COB C11 C12 C47 110.864 1.70 +COB C11 C12 C13 103.889 3.00 +COB C46 C12 C47 109.315 1.50 +COB C46 C12 C13 112.404 3.00 +COB C47 C12 C13 112.404 3.00 +COB C12 C46 H461 109.464 1.50 +COB C12 C46 H462 109.464 1.50 +COB C12 C46 H463 109.464 1.50 +COB H461 C46 H462 109.332 1.58 +COB H461 C46 H463 109.332 1.58 +COB H462 C46 H463 109.332 1.58 +COB C12 C47 H471 109.464 1.50 +COB C12 C47 H472 109.464 1.50 +COB C12 C47 H473 109.464 1.50 +COB H471 C47 H472 109.332 1.58 +COB H471 C47 H473 109.332 1.58 +COB H472 C47 H473 109.332 1.58 +COB C12 C13 C48 115.886 3.00 +COB C12 C13 C14 103.889 3.00 +COB C12 C13 H13 110.273 1.50 +COB C48 C13 C14 111.549 3.00 +COB C48 C13 H13 109.515 1.50 +COB C14 C13 H13 111.033 3.00 +COB C13 C48 C49 114.209 3.00 +COB C13 C48 H481 108.813 1.50 +COB C13 C48 H482 108.813 1.50 +COB C49 C48 H481 108.703 1.50 +COB C49 C48 H482 108.703 1.50 +COB H481 C48 H482 107.711 1.50 +COB C48 C49 C50 113.468 3.00 +COB C48 C49 H491 108.869 1.50 +COB C48 C49 H492 108.869 1.50 +COB C50 C49 H491 108.867 1.50 +COB C50 C49 H492 108.867 1.50 +COB H491 C49 H492 107.930 1.50 +COB C49 C50 O51 120.409 1.50 +COB C49 C50 N52 117.063 2.62 +COB O51 C50 N52 122.527 1.50 +COB C50 N52 H521 119.917 2.87 +COB C50 N52 H522 119.917 2.87 +COB H521 N52 H522 120.165 3.00 +COB N23 C14 C13 111.833 1.78 +COB N23 C14 C15 123.272 1.50 +COB C13 C14 C15 124.895 3.00 +COB C14 C15 C53 118.925 1.50 +COB C14 C15 C16 122.150 3.00 +COB C53 C15 C16 118.925 1.50 +COB C15 C53 H531 109.470 1.50 +COB C15 C53 H532 109.470 1.50 +COB C15 C53 H533 109.470 1.50 +COB H531 C53 H532 109.470 1.50 +COB H531 C53 H533 109.470 1.50 +COB H532 C53 H533 109.470 1.50 +COB N24 C16 C15 123.098 1.50 +COB N24 C16 C17 112.181 1.50 +COB C15 C16 C17 124.721 3.00 +COB C16 C17 C54 110.864 1.70 +COB C16 C17 C55 111.549 3.00 +COB C16 C17 C18 103.889 3.00 +COB C54 C17 C55 109.774 1.50 +COB C54 C17 C18 113.530 3.00 +COB C55 C17 C18 113.530 3.00 +COB C17 C54 H541 109.463 1.50 +COB C17 C54 H542 109.463 1.50 +COB C17 C54 H543 109.463 1.50 +COB H541 C54 H542 109.332 1.58 +COB H541 C54 H543 109.332 1.58 +COB H542 C54 H543 109.332 1.58 +COB C17 C55 C56 115.629 1.50 +COB C17 C55 H551 108.531 1.50 +COB C17 C55 H552 108.531 1.50 +COB C56 C55 H551 108.376 1.50 +COB C56 C55 H552 108.376 1.50 +COB H551 C55 H552 107.571 1.50 +COB C55 C56 C57 113.194 3.00 +COB C55 C56 H561 109.494 1.50 +COB C55 C56 H562 109.494 1.50 +COB C57 C56 H561 109.407 1.50 +COB C57 C56 H562 109.407 1.50 +COB H561 C56 H562 107.930 1.50 +COB C56 C57 O58 121.526 2.07 +COB C56 C57 N59 116.443 2.17 +COB O58 C57 N59 122.032 1.50 +COB C57 N59 C1P 123.276 3.00 +COB C57 N59 H59 118.025 3.00 +COB C1P N59 H59 118.699 1.50 +COB C17 C18 C60 113.530 3.00 +COB C17 C18 C19 103.889 3.00 +COB C17 C18 H18 110.537 1.75 +COB C60 C18 C19 111.549 3.00 +COB C60 C18 H18 108.546 2.00 +COB C19 C18 H18 110.329 2.81 +COB C18 C60 C61 113.870 1.50 +COB C18 C60 H601 109.421 1.50 +COB C18 C60 H602 109.421 1.50 +COB C61 C60 H601 108.950 1.50 +COB C61 C60 H602 108.950 1.50 +COB H601 C60 H602 107.658 1.50 +COB C60 C61 O63 120.779 1.50 +COB C60 C61 N62 116.858 1.50 +COB O63 C61 N62 122.364 1.50 +COB C61 N62 H621 119.975 1.50 +COB C61 N62 H622 119.975 1.50 +COB H621 N62 H622 120.050 3.00 +COB N24 C19 C1 122.484 3.00 +COB N24 C19 C18 114.215 2.95 +COB C1 C19 C18 123.300 3.00 +COB N59 C1P C2P 112.555 3.00 +COB N59 C1P H1P1 108.796 1.50 +COB N59 C1P H1P2 108.796 1.50 +COB C2P C1P H1P1 108.903 1.50 +COB C2P C1P H1P2 108.903 1.50 +COB H1P1 C1P H1P2 108.043 1.50 +COB C1P C2P C3P 112.612 3.00 +COB C1P C2P O3 108.543 3.00 +COB C1P C2P H2P 108.403 3.00 +COB C3P C2P O3 109.010 1.50 +COB C3P C2P H2P 109.577 1.50 +COB O3 C2P H2P 109.940 1.50 +COB C2P C3P H3P1 109.477 1.50 +COB C2P C3P H3P2 109.477 1.50 +COB C2P C3P H3P3 109.477 1.50 +COB H3P1 C3P H3P2 109.425 1.50 +COB H3P1 C3P H3P3 109.425 1.50 +COB H3P2 C3P H3P3 109.425 1.50 +COB C2P O3 P 120.743 1.50 +COB O3 P O4 108.942 3.00 +COB O3 P O5 108.942 3.00 +COB O3 P O2 99.698 1.50 +COB O4 P O5 118.304 1.50 +COB O4 P O2 109.493 3.00 +COB O5 P O2 109.493 3.00 +COB P O2 C3R 121.082 1.50 +COB O2 C3R C2R 111.755 2.80 +COB O2 C3R C4R 109.279 2.42 +COB O2 C3R H3R 110.576 1.50 +COB C2R C3R C4R 102.511 1.50 +COB C2R C3R H3R 110.368 2.92 +COB C4R C3R H3R 110.726 2.46 +COB C3R C2R O7R 112.059 3.00 +COB C3R C2R C1R 101.348 1.50 +COB C3R C2R H2R 110.368 2.92 +COB O7R C2R C1R 110.814 3.00 +COB O7R C2R H2R 110.904 1.50 +COB C1R C2R H2R 110.342 1.91 +COB C2R O7R HOR7 109.217 3.00 +COB C2R C1R O6R 106.114 1.65 +COB C2R C1R N1B 113.836 2.21 +COB C2R C1R H1R 109.222 1.50 +COB O6R C1R N1B 108.593 1.50 +COB O6R C1R H1R 109.833 2.53 +COB N1B C1R H1R 109.130 1.50 +COB C1R O6R C4R 109.502 2.85 +COB C3R C4R O6R 105.543 1.50 +COB C3R C4R C5R 114.817 2.32 +COB C3R C4R H4R 109.150 1.50 +COB O6R C4R C5R 109.116 1.52 +COB O6R C4R H4R 109.120 1.50 +COB C5R C4R H4R 108.980 1.50 +COB C4R C5R O8R 111.425 3.00 +COB C4R C5R H5R1 109.295 2.17 +COB C4R C5R H5R2 109.295 2.17 +COB O8R C5R H5R1 109.289 1.50 +COB O8R C5R H5R2 109.289 1.50 +COB H5R1 C5R H5R2 108.243 3.00 +COB C5R O8R HOR8 109.004 3.00 +COB C1R N1B C8B 126.742 3.00 +COB C1R N1B C2B 126.845 3.00 +COB C8B N1B C2B 106.414 1.50 +COB N1B C8B C9B 106.420 1.50 +COB N1B C8B C7B 132.299 1.74 +COB C9B C8B C7B 121.281 1.50 +COB N1B C2B N3B 112.636 1.50 +COB N1B C2B H2B 122.941 3.00 +COB N3B C2B H2B 124.423 1.50 +COB C2B N3B C9B 105.259 1.50 +COB C8B C9B N3B 109.271 3.00 +COB C8B C9B C4B 120.181 1.50 +COB N3B C9B C4B 130.548 1.50 +COB C9B C4B C5B 119.252 1.50 +COB C9B C4B H4B 120.513 1.50 +COB C5B C4B H4B 120.235 1.50 +COB C4B C5B C5M 119.582 1.50 +COB C4B C5B C6B 120.222 1.50 +COB C5M C5B C6B 120.196 1.50 +COB C5B C5M HM51 109.570 1.50 +COB C5B C5M HM52 109.570 1.50 +COB C5B C5M HM53 109.570 1.50 +COB HM51 C5M HM52 109.334 1.91 +COB HM51 C5M HM53 109.334 1.91 +COB HM52 C5M HM53 109.334 1.91 +COB C5B C6B C6M 120.196 1.50 +COB C5B C6B C7B 120.222 1.50 +COB C6M C6B C7B 119.582 1.50 +COB C6B C6M HM61 109.570 1.50 +COB C6B C6M HM62 109.570 1.50 +COB C6B C6M HM63 109.570 1.50 +COB HM61 C6M HM62 109.334 1.91 +COB HM61 C6M HM63 109.334 1.91 +COB HM62 C6M HM63 109.334 1.91 +COB C8B C7B C6B 118.842 1.50 +COB C8B C7B H7B 120.938 1.50 +COB C6B C7B H7B 120.219 1.50 +COB H1A1 C1A H1A2 109.471 3.00 +COB H1A1 C1A H1A3 109.471 3.00 +COB H1A2 C1A H1A3 109.471 3.00 +COB N21 CO C1A 93.6 2.5 +COB N21 CO N24 89.81 1.23 +COB N21 CO N22 89.81 1.23 +COB N21 CO N23 172.69 3.5 +COB C1A CO N24 93.6 2.5 +COB C1A CO N22 93.6 2.5 +COB C1A CO N23 93.6 2.5 +COB N24 CO N22 172.69 3.5 +COB N24 CO N23 89.81 1.23 +COB N22 CO N23 89.81 1.23 loop_ _chem_comp_tor.comp_id @@ -986,99 +1174,94 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -COB var_1 O5 P O2 C3R -55.033 20.000 3 -COB var_2 P O2 C3R C4R -123.310 20.000 3 -COB var_3 O2 C3R C2R C1R 180.000 20.000 3 -COB var_4 O2 C3R C4R O6R 180.000 20.000 3 -COB var_5 C3R C4R C5R O8R 180.000 20.000 3 -COB var_6 C4R C5R O8R HOR8 -179.980 20.000 3 -COB var_7 C3R C4R O6R C1R 40.340 20.000 3 -COB var_8 C4R O6R C1R C2R -40.445 20.000 3 -COB var_9 O6R C1R N1B C2B -11.903 20.000 3 -COB CONST_1 C1R N1B C8B C7B 180.000 0.000 0 -COB CONST_2 C1R N1B C2B N3B 180.000 0.000 0 -COB CONST_3 N1B C2B N3B C9B 0.000 0.000 0 -COB CONST_4 C2B N3B C9B C4B 180.000 0.000 0 -COB CONST_5 N3B C9B C4B C5B 180.000 0.000 0 -COB CONST_6 C9B C4B C5B C6B 0.000 0.000 0 -COB var_10 C4B C5B C5M HM51 89.991 20.000 3 -COB CONST_7 C4B C5B C6B C7B 0.000 0.000 0 -COB var_11 C5B C6B C6M HM61 90.014 20.000 3 -COB CONST_8 C5B C6B C7B C8B 0.000 0.000 0 -COB CONST_9 C6B C7B C8B N1B 180.000 0.000 0 -COB CONST_10 C7B C8B C9B N3B 180.000 0.000 0 -COB var_12 O6R C1R C2R O7R 180.000 20.000 3 -COB var_13 C1R C2R O7R HOR7 65.318 20.000 3 -COB var_14 O5 P O3 C2P 54.603 20.000 3 -COB var_15 P O3 C2P C1P 128.859 20.000 3 -COB var_16 O3 C2P C3P H3P1 180.000 20.000 3 -COB var_17 O3 C2P C1P N59 180.000 20.000 3 -COB var_18 C2P C1P N59 C57 0.000 20.000 3 -COB var_19 C1P N59 C57 C56 180.000 20.000 2 -COB var_20 N59 C57 C56 C55 180.000 20.000 3 -COB var_21 C57 C56 C55 C17 180.000 20.000 3 -COB var_22 C56 C55 C17 C16 -57.499 20.000 3 -COB var_23 C55 C17 C54 H541 59.265 20.000 3 -COB var_24 C55 C17 C18 C19 -137.656 20.000 3 -COB var_25 C17 C18 C60 C61 180.000 20.000 3 -COB var_26 C18 C60 C61 O63 180.000 20.000 3 -COB CONST_11 C60 C61 N62 H621 180.000 0.000 0 -COB var_27 C17 C18 C19 N24 180.000 20.000 3 -COB var_28 C18 C19 C1 C20 -84.455 20.000 3 -COB var_29 C19 C1 C2 C3 151.473 20.000 3 -COB var_30 C19 C1 C20 H201 -36.549 20.000 3 -COB var_31 C18 C19 N24 CO 180.000 20.000 2 -COB var_32 C19 N24 C16 C17 180.000 20.000 2 -COB var_33 C19 N24 CO C1A 108.187 20.000 3 -COB var_34 N24 CO N21 C4 157.344 20.000 3 -COB var_35 N24 CO N22 C9 -137.894 20.000 3 -COB var_36 N24 CO N23 C14 -20.129 20.000 3 -COB var_37 N24 CO C1A H1A1 93.724 20.000 3 -COB var_38 C55 C17 C16 C15 -30.510 20.000 3 -COB var_39 C17 C16 C15 C14 170.877 20.000 3 -COB var_40 C16 C15 C53 H531 90.751 20.000 3 -COB var_41 C16 C15 C14 C13 -158.433 20.000 3 -COB var_42 C15 C14 N23 CO 180.000 20.000 2 -COB var_43 C14 N23 C11 C12 180.000 20.000 2 -COB var_44 C15 C14 C13 C12 180.000 20.000 3 -COB var_45 C14 C13 C48 C49 180.000 20.000 3 -COB var_46 C13 C48 C49 C50 180.000 20.000 3 -COB var_47 C48 C49 C50 O51 180.000 20.000 3 -COB CONST_12 C49 C50 N52 H521 180.000 0.000 0 -COB var_48 C14 C13 C12 C11 14.039 20.000 3 -COB var_49 C13 C12 C46 H461 174.998 20.000 3 -COB var_50 C13 C12 C47 H471 -53.425 20.000 3 -COB var_51 C13 C12 C11 C10 160.331 20.000 3 -COB var_52 C12 C11 C10 C9 174.591 20.000 3 -COB var_53 C11 C10 C9 C8 170.195 20.000 3 -COB var_54 C10 C9 N22 CO 180.000 20.000 2 -COB var_55 C9 N22 C6 C7 180.000 20.000 2 -COB var_56 C10 C9 C8 C7 180.000 20.000 3 -COB var_57 C9 C8 C41 C42 180.000 20.000 3 -COB var_58 C8 C41 C42 C43 180.000 20.000 3 -COB var_59 C41 C42 C43 O44 180.000 20.000 3 -COB CONST_13 C42 C43 N45 H451 180.000 0.000 0 -COB var_60 C9 C8 C7 C6 -15.559 20.000 3 -COB var_61 C8 C7 C36 H361 -168.476 20.000 3 -COB var_62 C8 C7 C37 C38 62.991 20.000 3 -COB var_63 C7 C37 C38 O39 180.000 20.000 3 -COB CONST_14 C37 C38 N40 H401 180.000 0.000 0 -COB var_64 C8 C7 C6 C5 -153.583 20.000 3 -COB var_65 C7 C6 C5 C4 173.806 20.000 3 -COB var_66 C6 C5 C35 H351 82.659 20.000 3 -COB var_67 C6 C5 C4 C3 -166.282 20.000 3 -COB var_68 C5 C4 N21 CO 180.000 20.000 2 -COB var_69 C4 N21 C1 C19 -147.198 20.000 3 -COB var_70 C5 C4 C3 C2 180.000 20.000 3 -COB var_71 C4 C3 C30 C31 180.000 20.000 3 -COB var_72 C3 C30 C31 C32 180.000 20.000 3 -COB var_73 C30 C31 C32 O34 180.000 20.000 3 -COB CONST_15 C31 C32 N33 H331 180.000 0.000 0 -COB var_74 C4 C3 C2 C26 85.621 20.000 3 -COB var_75 C3 C2 C25 H251 167.046 20.000 3 -COB var_76 C3 C2 C26 C27 49.357 20.000 3 -COB var_77 C2 C26 C27 N29 180.000 20.000 3 -COB CONST_16 C26 C27 N29 H291 180.000 0.000 0 +COB sp2_sp2_1 C5 C4 N21 C1 180.000 5.0 1 +COB sp2_sp3_1 C4 N21 C1 C20 120.000 20.0 6 +COB sp3_sp3_1 C2 C3 C30 C31 180.000 10.0 3 +COB sp2_sp3_2 C5 C4 C3 C30 -60.000 20.0 6 +COB sp3_sp3_2 C3 C30 C31 C32 180.000 10.0 3 +COB sp2_sp3_3 O34 C32 C31 C30 120.000 20.0 6 +COB sp2_sp2_2 C31 C32 N33 H331 180.000 5.0 2 +COB sp2_sp2_3 N21 C4 C5 C35 180.000 5.0 2 +COB sp2_sp3_4 C4 C5 C35 H351 0.000 20.0 6 +COB sp2_sp2_4 C35 C5 C6 N22 0.000 5.0 2 +COB sp2_sp2_5 C5 C6 N22 C9 180.000 5.0 1 +COB sp2_sp2_6 C10 C9 N22 C6 180.000 5.0 1 +COB sp2_sp3_5 C5 C6 C7 C36 -60.000 20.0 6 +COB sp3_sp3_3 H361 C36 C7 C37 -60.000 10.0 3 +COB sp3_sp3_4 C38 C37 C7 C36 -60.000 10.0 3 +COB sp3_sp3_5 C36 C7 C8 C41 60.000 10.0 3 +COB sp2_sp3_6 O39 C38 C37 C7 120.000 20.0 6 +COB sp2_sp2_7 C37 C38 N40 H401 180.000 5.0 2 +COB sp3_sp3_6 C42 C41 C8 C7 180.000 10.0 3 +COB sp2_sp3_7 C10 C9 C8 C41 -60.000 20.0 6 +COB sp3_sp3_7 C8 C41 C42 C43 180.000 10.0 3 +COB sp2_sp2_8 C10 C11 N23 C14 180.000 5.0 1 +COB sp2_sp2_9 C15 C14 N23 C11 180.000 5.0 1 +COB sp2_sp3_8 O44 C43 C42 C41 120.000 20.0 6 +COB sp2_sp2_10 C42 C43 N45 H451 180.000 5.0 2 +COB sp2_sp2_11 C11 C10 C9 N22 0.000 5.0 2 +COB sp2_sp2_12 C9 C10 C11 N23 0.000 5.0 2 +COB sp2_sp3_9 C10 C11 C12 C46 60.000 20.0 6 +COB sp3_sp3_8 C47 C12 C46 H461 -60.000 10.0 3 +COB sp3_sp3_9 C46 C12 C47 H471 -60.000 10.0 3 +COB sp3_sp3_10 C46 C12 C13 C48 60.000 10.0 3 +COB sp2_sp2_13 C15 C16 N24 C19 180.000 5.0 1 +COB sp2_sp2_14 C1 C19 N24 C16 180.000 5.0 1 +COB sp3_sp3_11 C12 C13 C48 C49 180.000 10.0 3 +COB sp2_sp3_10 C15 C14 C13 C48 -60.000 20.0 6 +COB sp3_sp3_12 C13 C48 C49 C50 180.000 10.0 3 +COB sp2_sp3_11 O51 C50 C49 C48 120.000 20.0 6 +COB sp2_sp2_15 C49 C50 N52 H521 180.000 5.0 2 +COB sp2_sp2_16 N23 C14 C15 C53 180.000 5.0 2 +COB sp2_sp3_12 C14 C15 C53 H531 0.000 20.0 6 +COB sp2_sp2_17 C53 C15 C16 N24 0.000 5.0 2 +COB sp2_sp3_13 C15 C16 C17 C54 -60.000 20.0 6 +COB sp3_sp3_13 N21 C1 C20 H201 180.000 10.0 3 +COB sp3_sp3_14 C20 C1 C2 C25 -60.000 10.0 3 +COB sp2_sp3_14 N24 C19 C1 C20 -90.000 20.0 6 +COB sp3_sp3_15 C55 C17 C54 H541 60.000 10.0 3 +COB sp3_sp3_16 C54 C17 C55 C56 60.000 10.0 3 +COB sp3_sp3_17 C54 C17 C18 C60 60.000 10.0 3 +COB sp3_sp3_18 C17 C55 C56 C57 180.000 10.0 3 +COB sp2_sp3_15 O58 C57 C56 C55 120.000 20.0 6 +COB sp2_sp2_18 C56 C57 N59 C1P 180.000 5.0 2 +COB sp2_sp3_16 C57 N59 C1P C2P 120.000 20.0 6 +COB sp3_sp3_19 C17 C18 C60 C61 180.000 10.0 3 +COB sp2_sp3_17 N24 C19 C18 C60 120.000 20.0 6 +COB sp2_sp3_18 O63 C61 C60 C18 120.000 20.0 6 +COB sp2_sp2_19 C60 C61 N62 H621 180.000 5.0 2 +COB sp3_sp3_20 N59 C1P C2P C3P 180.000 10.0 3 +COB sp3_sp3_21 C1P C2P C3P H3P1 180.000 10.0 3 +COB sp3_sp3_22 C1P C2P O3 P 180.000 10.0 3 +COB sp3_sp3_23 C2P O3 P O4 60.000 10.0 3 +COB sp3_sp3_24 C3R O2 P O3 -60.000 10.0 3 +COB sp3_sp3_25 C25 C2 C3 C30 60.000 10.0 3 +COB sp3_sp3_26 C26 C2 C25 H251 60.000 10.0 3 +COB sp3_sp3_27 C25 C2 C26 C27 60.000 10.0 3 +COB sp3_sp3_28 C2R C3R O2 P 180.000 10.0 3 +COB sp3_sp3_29 O7R C2R C3R O2 60.000 10.0 3 +COB sp3_sp3_30 O2 C3R C4R C5R 180.000 10.0 3 +COB sp3_sp3_31 C3R C2R O7R HOR7 180.000 10.0 3 +COB sp3_sp3_32 O6R C1R C2R O7R 60.000 10.0 3 +COB sp3_sp3_33 C2R C1R O6R C4R 60.000 10.0 3 +COB sp2_sp3_19 C8B N1B C1R C2R 150.000 20.0 6 +COB sp3_sp3_34 C5R C4R O6R C1R 180.000 10.0 3 +COB sp3_sp3_35 C3R C4R C5R O8R 180.000 10.0 3 +COB sp3_sp3_36 C4R C5R O8R HOR8 180.000 10.0 3 +COB const_0 C9B C8B N1B C1R 180.000 0.0 1 +COB const_1 N3B C2B N1B C1R 180.000 0.0 1 +COB const_2 N1B C8B C9B N3B 0.000 0.0 1 +COB const_3 C6B C7B C8B N1B 180.000 0.0 1 +COB const_4 N1B C2B N3B C9B 0.000 0.0 1 +COB const_5 C8B C9B N3B C2B 0.000 0.0 1 +COB const_6 C5B C4B C9B C8B 0.000 0.0 1 +COB const_7 C9B C4B C5B C5M 180.000 0.0 1 +COB sp2_sp3_20 C4B C5B C5M HM51 150.000 20.0 6 +COB const_8 C5M C5B C6B C6M 0.000 0.0 1 +COB sp2_sp3_21 C5B C6B C6M HM61 150.000 20.0 6 +COB const_9 C6M C6B C7B C8B 180.000 0.0 1 +COB sp2_sp3_22 O28 C27 C26 C2 120.000 20.0 6 +COB sp2_sp2_20 C26 C27 N29 H291 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -1088,165 +1271,210 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -COB chir_01 C1 N21 C20 C2 positiv -COB chir_02 C2 C1 C25 C26 negativ -COB chir_03 C3 C2 C30 C4 positiv -COB chir_04 C7 C6 C36 C37 negativ -COB chir_05 C8 C7 C41 C9 positiv -COB chir_06 C12 C11 C46 C47 negativ -COB chir_07 C13 C12 C48 C14 positiv -COB chir_08 C17 C16 C54 C55 positiv -COB chir_09 C18 C17 C60 C19 negativ -COB chir_10 C2P C1P C3P O3 negativ -COB chir_11 C3R O2 C2R C4R negativ -COB chir_12 C2R C3R O7R C1R negativ -COB chir_13 C1R C2R O6R N1B positiv -COB chir_14 C4R C3R O6R C5R positiv +COB chir_1 C1 N21 C19 C2 negative +COB chir_2 C2 C1 C3 C26 positive +COB chir_3 C3 C4 C2 C30 positive +COB chir_4 C7 C6 C8 C37 positive +COB chir_5 C8 C9 C7 C41 positive +COB chir_6 C12 C11 C13 C46 both +COB chir_7 C13 C14 C12 C48 positive +COB chir_8 C17 C16 C18 C55 negative +COB chir_9 C18 C19 C17 C60 negative +COB chir_10 C2P O3 C1P C3P negative +COB chir_11 P O2 O3 O5 both +COB chir_12 C3R O2 C4R C2R positive +COB chir_13 C2R O7R C1R C3R negative +COB chir_14 C1R O6R N1B C2R positive +COB chir_15 C4R O6R C3R C5R negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -COB plan-1 N21 0.020 -COB plan-1 CO 0.020 -COB plan-1 C1 0.020 -COB plan-1 C4 0.020 -COB plan-2 N22 0.020 -COB plan-2 CO 0.020 -COB plan-2 C6 0.020 -COB plan-2 C9 0.020 -COB plan-3 N23 0.020 -COB plan-3 CO 0.020 -COB plan-3 C11 0.020 -COB plan-3 C14 0.020 -COB plan-4 N24 0.020 -COB plan-4 CO 0.020 -COB plan-4 C16 0.020 -COB plan-4 C19 0.020 -COB plan-5 C27 0.020 -COB plan-5 C26 0.020 -COB plan-5 O28 0.020 -COB plan-5 N29 0.020 -COB plan-5 H292 0.020 -COB plan-5 H291 0.020 -COB plan-6 N29 0.020 -COB plan-6 C27 0.020 -COB plan-6 H291 0.020 -COB plan-6 H292 0.020 -COB plan-7 C32 0.020 -COB plan-7 C31 0.020 -COB plan-7 O34 0.020 -COB plan-7 N33 0.020 -COB plan-7 H332 0.020 -COB plan-7 H331 0.020 -COB plan-8 N33 0.020 -COB plan-8 C32 0.020 -COB plan-8 H331 0.020 -COB plan-8 H332 0.020 -COB plan-9 C4 0.020 -COB plan-9 N21 0.020 -COB plan-9 C3 0.020 -COB plan-9 C5 0.020 -COB plan-10 C5 0.020 -COB plan-10 C4 0.020 -COB plan-10 C35 0.020 -COB plan-10 C6 0.020 -COB plan-11 C6 0.020 -COB plan-11 N22 0.020 -COB plan-11 C5 0.020 -COB plan-11 C7 0.020 -COB plan-12 C38 0.020 -COB plan-12 C37 0.020 -COB plan-12 O39 0.020 -COB plan-12 N40 0.020 -COB plan-12 H402 0.020 -COB plan-12 H401 0.020 -COB plan-13 N40 0.020 -COB plan-13 C38 0.020 -COB plan-13 H401 0.020 -COB plan-13 H402 0.020 -COB plan-14 C43 0.020 -COB plan-14 C42 0.020 -COB plan-14 O44 0.020 -COB plan-14 N45 0.020 -COB plan-14 H452 0.020 -COB plan-14 H451 0.020 -COB plan-15 N45 0.020 -COB plan-15 C43 0.020 -COB plan-15 H451 0.020 -COB plan-15 H452 0.020 -COB plan-16 C9 0.020 -COB plan-16 N22 0.020 -COB plan-16 C8 0.020 -COB plan-16 C10 0.020 -COB plan-16 H10 0.020 -COB plan-17 C10 0.020 -COB plan-17 C9 0.020 -COB plan-17 C11 0.020 -COB plan-17 H10 0.020 -COB plan-18 C11 0.020 -COB plan-18 N23 0.020 -COB plan-18 C10 0.020 -COB plan-18 C12 0.020 -COB plan-18 H10 0.020 -COB plan-19 C50 0.020 -COB plan-19 C49 0.020 -COB plan-19 O51 0.020 -COB plan-19 N52 0.020 -COB plan-19 H522 0.020 -COB plan-19 H521 0.020 -COB plan-20 N52 0.020 -COB plan-20 C50 0.020 -COB plan-20 H521 0.020 -COB plan-20 H522 0.020 -COB plan-21 C14 0.020 -COB plan-21 N23 0.020 -COB plan-21 C13 0.020 -COB plan-21 C15 0.020 -COB plan-22 C15 0.020 -COB plan-22 C14 0.020 -COB plan-22 C53 0.020 -COB plan-22 C16 0.020 -COB plan-23 C16 0.020 -COB plan-23 N24 0.020 -COB plan-23 C15 0.020 -COB plan-23 C17 0.020 -COB plan-24 C57 0.020 -COB plan-24 C56 0.020 -COB plan-24 O58 0.020 -COB plan-24 N59 0.020 -COB plan-24 H59 0.020 -COB plan-25 N59 0.020 -COB plan-25 C57 0.020 -COB plan-25 C1P 0.020 -COB plan-25 H59 0.020 -COB plan-26 C61 0.020 -COB plan-26 C60 0.020 -COB plan-26 O63 0.020 -COB plan-26 N62 0.020 -COB plan-26 H622 0.020 -COB plan-26 H621 0.020 -COB plan-27 N62 0.020 -COB plan-27 C61 0.020 -COB plan-27 H621 0.020 -COB plan-27 H622 0.020 -COB plan-28 C19 0.020 -COB plan-28 N24 0.020 -COB plan-28 C1 0.020 -COB plan-28 C18 0.020 -COB plan-29 N1B 0.020 -COB plan-29 C1R 0.020 -COB plan-29 C8B 0.020 -COB plan-29 C2B 0.020 -COB plan-29 N3B 0.020 -COB plan-29 C9B 0.020 -COB plan-29 C7B 0.020 -COB plan-29 C4B 0.020 -COB plan-29 C5B 0.020 -COB plan-29 C6B 0.020 -COB plan-29 H2B 0.020 -COB plan-29 H4B 0.020 -COB plan-29 C5M 0.020 -COB plan-29 C6M 0.020 -COB plan-29 H7B 0.020 +COB plan-27 CO 0.060 +COB plan-27 N21 0.060 +COB plan-27 C1 0.060 +COB plan-27 C4 0.060 +COB plan-28 CO 0.060 +COB plan-28 N22 0.060 +COB plan-28 C6 0.060 +COB plan-28 C9 0.060 +COB plan-29 CO 0.060 +COB plan-29 N23 0.060 +COB plan-29 C11 0.060 +COB plan-29 C14 0.060 +COB plan-30 CO 0.060 +COB plan-30 N24 0.060 +COB plan-30 C16 0.060 +COB plan-30 C19 0.060 +COB plan-1 C1R 0.020 +COB plan-1 C2B 0.020 +COB plan-1 C4B 0.020 +COB plan-1 C7B 0.020 +COB plan-1 C8B 0.020 +COB plan-1 C9B 0.020 +COB plan-1 H2B 0.020 +COB plan-1 N1B 0.020 +COB plan-1 N3B 0.020 +COB plan-2 C4B 0.020 +COB plan-2 C5B 0.020 +COB plan-2 C5M 0.020 +COB plan-2 C6B 0.020 +COB plan-2 C6M 0.020 +COB plan-2 C7B 0.020 +COB plan-2 C8B 0.020 +COB plan-2 C9B 0.020 +COB plan-2 H4B 0.020 +COB plan-2 H7B 0.020 +COB plan-2 N1B 0.020 +COB plan-2 N3B 0.020 +COB plan-3 C26 0.020 +COB plan-3 C27 0.020 +COB plan-3 N29 0.020 +COB plan-3 O28 0.020 +COB plan-4 C27 0.020 +COB plan-4 H291 0.020 +COB plan-4 H292 0.020 +COB plan-4 N29 0.020 +COB plan-5 C31 0.020 +COB plan-5 C32 0.020 +COB plan-5 N33 0.020 +COB plan-5 O34 0.020 +COB plan-6 C32 0.020 +COB plan-6 H331 0.020 +COB plan-6 H332 0.020 +COB plan-6 N33 0.020 +COB plan-7 C3 0.020 +COB plan-7 C4 0.020 +COB plan-7 C5 0.020 +COB plan-7 N21 0.020 +COB plan-8 C35 0.020 +COB plan-8 C4 0.020 +COB plan-8 C5 0.020 +COB plan-8 C6 0.020 +COB plan-9 C5 0.020 +COB plan-9 C6 0.020 +COB plan-9 C7 0.020 +COB plan-9 N22 0.020 +COB plan-10 C37 0.020 +COB plan-10 C38 0.020 +COB plan-10 N40 0.020 +COB plan-10 O39 0.020 +COB plan-11 C38 0.020 +COB plan-11 H401 0.020 +COB plan-11 H402 0.020 +COB plan-11 N40 0.020 +COB plan-12 C42 0.020 +COB plan-12 C43 0.020 +COB plan-12 N45 0.020 +COB plan-12 O44 0.020 +COB plan-13 C43 0.020 +COB plan-13 H451 0.020 +COB plan-13 H452 0.020 +COB plan-13 N45 0.020 +COB plan-14 C10 0.020 +COB plan-14 C8 0.020 +COB plan-14 C9 0.020 +COB plan-14 N22 0.020 +COB plan-15 C10 0.020 +COB plan-15 C11 0.020 +COB plan-15 C9 0.020 +COB plan-15 H10 0.020 +COB plan-16 C10 0.020 +COB plan-16 C11 0.020 +COB plan-16 C12 0.020 +COB plan-16 N23 0.020 +COB plan-17 C49 0.020 +COB plan-17 C50 0.020 +COB plan-17 N52 0.020 +COB plan-17 O51 0.020 +COB plan-18 C50 0.020 +COB plan-18 H521 0.020 +COB plan-18 H522 0.020 +COB plan-18 N52 0.020 +COB plan-19 C13 0.020 +COB plan-19 C14 0.020 +COB plan-19 C15 0.020 +COB plan-19 N23 0.020 +COB plan-20 C14 0.020 +COB plan-20 C15 0.020 +COB plan-20 C16 0.020 +COB plan-20 C53 0.020 +COB plan-21 C15 0.020 +COB plan-21 C16 0.020 +COB plan-21 C17 0.020 +COB plan-21 N24 0.020 +COB plan-22 C56 0.020 +COB plan-22 C57 0.020 +COB plan-22 N59 0.020 +COB plan-22 O58 0.020 +COB plan-23 C1P 0.020 +COB plan-23 C57 0.020 +COB plan-23 H59 0.020 +COB plan-23 N59 0.020 +COB plan-24 C60 0.020 +COB plan-24 C61 0.020 +COB plan-24 N62 0.020 +COB plan-24 O63 0.020 +COB plan-25 C61 0.020 +COB plan-25 H621 0.020 +COB plan-25 H622 0.020 +COB plan-25 N62 0.020 +COB plan-26 C1 0.020 +COB plan-26 C18 0.020 +COB plan-26 C19 0.020 +COB plan-26 N24 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +COB ring-1 N21 NO +COB ring-1 C1 NO +COB ring-1 C2 NO +COB ring-1 C3 NO +COB ring-1 C4 NO +COB ring-2 N22 NO +COB ring-2 C6 NO +COB ring-2 C7 NO +COB ring-2 C8 NO +COB ring-2 C9 NO +COB ring-3 N23 NO +COB ring-3 C11 NO +COB ring-3 C12 NO +COB ring-3 C13 NO +COB ring-3 C14 NO +COB ring-4 N24 NO +COB ring-4 C16 NO +COB ring-4 C17 NO +COB ring-4 C18 NO +COB ring-4 C19 NO +COB ring-5 C3R NO +COB ring-5 C2R NO +COB ring-5 C1R NO +COB ring-5 O6R NO +COB ring-5 C4R NO +COB ring-6 N1B YES +COB ring-6 C8B YES +COB ring-6 C2B YES +COB ring-6 N3B YES +COB ring-6 C9B YES +COB ring-7 C8B YES +COB ring-7 C9B YES +COB ring-7 C4B YES +COB ring-7 C5B YES +COB ring-7 C6B YES +COB ring-7 C7B YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +COB acedrg 311 'dictionary generator' +COB 'acedrg_database' 12 'data source' +COB rdkit 2019.09.1 'Chemoinformatics tool' +COB servalcat 0.4.93 'optimization tool' +COB metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/COH.cif b/c/COH.cif index ffe9c2aee..5aa586fea 100644 --- a/c/COH.cif +++ b/c/COH.cif @@ -7,91 +7,92 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -COH COH 'PROTOPORPHYRIN IX CONTAINING CO ' NON-POLYMER 73 43 . +COH COH "PROTOPORPHYRIN IX CONTAINING CO" NON-POLYMER 72 42 . data_comp_COH loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -COH O2D O OC -0.500 0.000 0.000 0.000 -COH CGD C C 0.000 -0.694 0.183 -1.025 -COH O1D O OC -0.500 -0.173 0.311 -2.155 -COH CBD C CH2 0.000 -2.204 0.293 -0.886 -COH HBD1 H H 0.000 -2.502 -0.237 0.021 -COH HBD2 H H 0.000 -2.661 -0.188 -1.754 -COH CAD C CH2 0.000 -2.664 1.733 -0.805 -COH HAD1 H H 0.000 -2.405 2.264 -1.724 -COH HAD2 H H 0.000 -2.196 2.231 0.046 -COH C3D C CR5 0.000 -4.154 1.730 -0.629 -COH C2D C CR5 0.000 -5.077 1.551 -1.615 -COH CMD C CH3 0.000 -4.911 1.480 -3.152 -COH HMD3 H H 0.000 -5.260 0.543 -3.511 -COH HMD2 H H 0.000 -5.470 2.256 -3.614 -COH HMD1 H H 0.000 -3.887 1.589 -3.412 -COH C1D C CR5 0.000 -6.395 1.434 -0.886 -COH CHD C C1 0.000 -7.672 1.262 -1.526 -COH HHD H H 0.000 -7.664 1.277 -2.603 -COH C4D C CR5 0.000 -4.876 1.764 0.625 -COH CHA C C1 0.000 -4.292 1.994 1.842 -COH HHA H H 0.000 -3.242 2.235 1.852 -COH ND N NR5 0.000 -6.265 1.575 0.379 -COH CO CO CO 0.000 -7.733 1.484 1.867 -COH NB N NR5 0.000 -9.084 1.364 3.187 -COH C4B C CR5 0.000 -9.210 2.163 4.233 -COH C3B C CR5 0.000 -10.444 1.892 4.959 -COH CAB C C1 0.000 -10.821 2.487 6.197 -COH HAB H H 0.000 -10.056 2.690 6.926 -COH CBB C C2 0.000 -12.132 2.814 6.501 -COH HBB2 H H 0.000 -12.394 3.268 7.457 -COH HBB1 H H 0.000 -12.940 2.626 5.793 -COH C2B C CR5 0.000 -11.089 0.879 4.299 -COH CMB C CH3 0.000 -12.365 0.030 4.623 -COH HMB3 H H 0.000 -13.018 0.013 3.783 -COH HMB2 H H 0.000 -12.090 -0.970 4.862 -COH HMB1 H H 0.000 -12.884 0.449 5.451 -COH C1B C CR5 0.000 -10.189 0.568 3.245 -COH CHB C C1 0.000 -10.501 -0.410 2.252 -COH HHB H H 0.000 -11.068 -1.045 1.594 -COH NC N NR5 0.000 -9.067 1.151 0.388 -COH C4C C CR5 0.000 -8.868 1.084 -0.953 -COH C3C C CR5 0.000 -9.982 0.627 -1.691 -COH CAC C C1 0.000 -9.938 0.223 -3.073 -COH HAC H H 0.000 -9.029 0.309 -3.645 -COH CBC C C2 0.000 -11.127 -0.294 -3.665 -COH HBC2 H H 0.000 -11.160 -0.619 -4.714 -COH HBC1 H H 0.000 -12.064 -0.389 -3.099 -COH C2C C CR5 0.000 -11.001 0.530 -0.710 -COH CMC C CH3 0.000 -12.494 0.252 -0.773 -COH HMC3 H H 0.000 -12.734 -0.554 -0.128 -COH HMC2 H H 0.000 -13.030 1.115 -0.469 -COH HMC1 H H 0.000 -12.769 0.001 -1.766 -COH C1C C CR5 0.000 -10.364 0.897 0.534 -COH CHC C C1 0.000 -10.951 0.955 1.763 -COH HHC H H 0.000 -11.961 0.611 1.912 -COH NA N NR5 0.000 -6.369 1.741 3.194 -COH C4A C CR5 0.000 -6.540 1.780 4.588 -COH C3A C CR5 0.000 -5.295 1.989 5.323 -COH CMA C CH3 0.000 -5.255 2.166 6.827 -COH HMA3 H H 0.000 -4.553 1.491 7.244 -COH HMA2 H H 0.000 -4.970 3.160 7.060 -COH HMA1 H H 0.000 -6.214 1.971 7.233 -COH C2A C CR5 0.000 -4.312 2.134 4.398 -COH C1A C CR5 0.000 -4.953 1.940 3.078 -COH CAA C CH2 0.000 -2.847 2.453 4.558 -COH HAA1 H H 0.000 -2.374 2.191 3.609 -COH HAA2 H H 0.000 -2.476 1.791 5.343 -COH CBA C CH2 0.000 -2.518 3.890 4.908 -COH HBA1 H H 0.000 -1.433 4.007 4.890 -COH HBA2 H H 0.000 -2.888 4.091 5.915 -COH CGA C C 0.000 -3.150 4.863 3.932 -COH O1A O OC -0.500 -2.707 4.906 2.763 -COH O2A O OC -0.500 -4.127 5.541 4.319 +COH CO CO CO CO 2.00 14.884 27.875 4.813 +COH CHA CHA C C1 0 16.222 30.978 5.106 +COH CHB CHB C C1 0 14.051 27.932 8.100 +COH CHC CHC C C1 0 13.489 24.792 4.503 +COH CHD CHD C C1 0 15.765 27.812 1.529 +COH NA NA N NRD5 1 15.102 29.221 6.338 +COH C1A C1A C CR5 0 15.667 30.461 6.272 +COH C2A C2A C CR5 0 15.598 31.081 7.507 +COH C3A C3A C CR5 0 14.973 30.211 8.350 +COH C4A C4A C CR5 0 14.687 29.077 7.630 +COH CMA CMA C CH3 0 14.674 30.452 9.809 +COH CAA CAA C CH2 0 16.103 32.460 7.859 +COH CBA CBA C CH2 0 15.079 33.589 7.760 +COH CGA CGA C C 0 14.282 33.655 6.460 +COH O1A O1A O O 0 14.834 34.159 5.459 +COH O2A O2A O OC -1 13.118 33.202 6.461 +COH NB NB N NRD5 -1 13.938 26.589 6.091 +COH C1B C1B C CR5 0 13.665 26.786 7.410 +COH C2B C2B C CR5 0 12.955 25.707 7.937 +COH C3B C3B C CR5 0 12.753 24.776 6.893 +COH C4B C4B C CR5 0 13.393 25.343 5.791 +COH CMB CMB C CH3 0 12.454 25.573 9.350 +COH CAB CAB C C1 0 12.084 23.438 6.898 +COH CBB CBB C C2 0 11.699 22.602 7.838 +COH NC NC N NRD5 1 14.664 26.527 3.289 +COH C1C C1C C CR5 0 14.043 25.315 3.336 +COH C2C C2C C CR5 0 14.046 24.708 2.079 +COH C3C C3C C CR5 0 14.692 25.583 1.177 +COH C4C C4C C CR5 0 15.072 26.670 1.964 +COH CMC CMC C CH3 0 13.440 23.376 1.726 +COH CAC CAC C C1 0 14.993 25.434 -0.283 +COH CBC CBC C C2 0 14.967 24.439 -1.144 +COH ND ND N NRD5 -1 15.818 29.171 3.537 +COH C1D C1D C CR5 0 16.122 28.967 2.221 +COH C2D C2D C CR5 0 16.813 30.046 1.720 +COH C3D C3D C CR5 0 16.942 30.947 2.734 +COH C4D C4D C CR5 0 16.324 30.400 3.844 +COH CMD CMD C CH3 0 17.345 30.214 0.317 +COH CAD CAD C CH2 0 17.643 32.282 2.669 +COH CBD CBD C CH2 0 19.113 32.217 3.075 +COH CGD CGD C C 0 19.905 33.494 2.808 +COH O1D O1D O O 0 20.320 33.693 1.647 +COH O2D O2D O OC -1 20.099 34.275 3.763 +COH HHA HHA H H 0 16.571 31.853 5.180 +COH HHB HHB H H 0 13.889 27.916 9.032 +COH HHC HHC H H 0 13.152 23.913 4.427 +COH HHD HHD H H 0 16.055 27.776 0.631 +COH HMA1 HMA1 H H 0 13.853 30.001 10.059 +COH HMA2 HMA2 H H 0 14.566 31.402 9.977 +COH HMA3 HMA3 H H 0 15.405 30.112 10.351 +COH HAA1 HAA1 H H 0 16.866 32.683 7.283 +COH HAA2 HAA2 H H 0 16.464 32.449 8.772 +COH HBA1 HBA1 H H 0 15.550 34.447 7.876 +COH HBA2 HBA2 H H 0 14.445 33.501 8.508 +COH HMB1 HMB1 H H 0 11.645 25.039 9.363 +COH HMB2 HMB2 H H 0 12.250 26.448 9.717 +COH HMB3 HMB3 H H 0 13.132 25.144 9.897 +COH HAB HAB H H 0 11.844 23.110 6.046 +COH HBB1 HBB1 H H 0 11.243 21.811 7.601 +COH HBB2 HBB2 H H 0 11.903 22.772 8.742 +COH HMC1 HMC1 H H 0 13.119 23.394 0.811 +COH HMC2 HMC2 H H 0 12.691 23.182 2.311 +COH HMC3 HMC3 H H 0 14.110 22.679 1.818 +COH HAC HAC H H 0 15.234 26.233 -0.723 +COH HBC1 HBC1 H H 0 15.167 24.602 -2.052 +COH HBC2 HBC2 H H 0 14.778 23.562 -0.857 +COH HMD1 HMD1 H H 0 17.296 31.144 0.048 +COH HMD2 HMD2 H H 0 16.818 29.690 -0.306 +COH HMD3 HMD3 H H 0 18.269 29.918 0.283 +COH HAD1 HAD1 H H 0 17.184 32.924 3.252 +COH HAD2 HAD2 H H 0 17.583 32.650 1.762 +COH HBD1 HBD1 H H 0 19.543 31.475 2.590 +COH HBD2 HBD2 H H 0 19.166 32.011 4.037 loop_ _chem_comp_tree.comp_id @@ -99,177 +100,255 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -COH O2D n/a CGD START -COH CGD O2D CBD . -COH O1D CGD . . -COH CBD CGD CAD . -COH HBD1 CBD . . -COH HBD2 CBD . . -COH CAD CBD C3D . -COH HAD1 CAD . . -COH HAD2 CAD . . -COH C3D CAD C4D . -COH C2D C3D C1D . -COH CMD C2D HMD1 . -COH HMD3 CMD . . -COH HMD2 CMD . . -COH HMD1 CMD . . -COH C1D C2D CHD . -COH CHD C1D HHD . -COH HHD CHD . . -COH C4D C3D ND . -COH CHA C4D HHA . -COH HHA CHA . . -COH ND C4D CO . -COH CO ND NA . -COH NB CO C4B . -COH C4B NB C3B . -COH C3B C4B C2B . -COH CAB C3B CBB . -COH HAB CAB . . -COH CBB CAB HBB1 . -COH HBB2 CBB . . -COH HBB1 CBB . . -COH C2B C3B C1B . -COH CMB C2B HMB1 . -COH HMB3 CMB . . -COH HMB2 CMB . . -COH HMB1 CMB . . -COH C1B C2B CHB . -COH CHB C1B HHB . -COH HHB CHB . . -COH NC CO C4C . -COH C4C NC C3C . -COH C3C C4C C2C . -COH CAC C3C CBC . -COH HAC CAC . . -COH CBC CAC HBC1 . -COH HBC2 CBC . . -COH HBC1 CBC . . -COH C2C C3C C1C . -COH CMC C2C HMC1 . -COH HMC3 CMC . . -COH HMC2 CMC . . -COH HMC1 CMC . . -COH C1C C2C CHC . -COH CHC C1C HHC . -COH HHC CHC . . -COH NA CO C4A . -COH C4A NA C3A . -COH C3A C4A C2A . -COH CMA C3A HMA1 . -COH HMA3 CMA . . -COH HMA2 CMA . . -COH HMA1 CMA . . -COH C2A C3A CAA . -COH C1A C2A . . -COH CAA C2A CBA . -COH HAA1 CAA . . -COH HAA2 CAA . . -COH CBA CAA CGA . -COH HBA1 CBA . . -COH HBA2 CBA . . -COH CGA CBA O2A . -COH O1A CGA . . -COH O2A CGA . END -COH CHA C1A . ADD -COH CHB C4A . ADD -COH CHC C4B . ADD -COH CHD C4C . ADD -COH NA C1A . ADD -COH NB C1B . ADD -COH NC C1C . ADD -COH ND C1D . ADD +COH O2D n/a CGD START +COH CGD O2D CBD . +COH O1D CGD . . +COH CBD CGD CAD . +COH HBD1 CBD . . +COH HBD2 CBD . . +COH CAD CBD C3D . +COH HAD1 CAD . . +COH HAD2 CAD . . +COH C3D CAD C4D . +COH C2D C3D C1D . +COH CMD C2D HMD1 . +COH HMD3 CMD . . +COH HMD2 CMD . . +COH HMD1 CMD . . +COH C1D C2D CHD . +COH CHD C1D HHD . +COH HHD CHD . . +COH C4D C3D ND . +COH CHA C4D HHA . +COH HHA CHA . . +COH ND C4D CO . +COH CO ND NA . +COH NB CO C4B . +COH C4B NB C3B . +COH C3B C4B C2B . +COH CAB C3B CBB . +COH HAB CAB . . +COH CBB CAB HBB1 . +COH HBB2 CBB . . +COH HBB1 CBB . . +COH C2B C3B C1B . +COH CMB C2B HMB1 . +COH HMB3 CMB . . +COH HMB2 CMB . . +COH HMB1 CMB . . +COH C1B C2B CHB . +COH CHB C1B HHB . +COH HHB CHB . . +COH NC CO C4C . +COH C4C NC C3C . +COH C3C C4C C2C . +COH CAC C3C CBC . +COH HAC CAC . . +COH CBC CAC HBC1 . +COH HBC2 CBC . . +COH HBC1 CBC . . +COH C2C C3C C1C . +COH CMC C2C HMC1 . +COH HMC3 CMC . . +COH HMC2 CMC . . +COH HMC1 CMC . . +COH C1C C2C CHC . +COH CHC C1C HHC . +COH HHC CHC . . +COH NA CO C4A . +COH C4A NA C3A . +COH C3A C4A C2A . +COH CMA C3A HMA1 . +COH HMA3 CMA . . +COH HMA2 CMA . . +COH HMA1 CMA . . +COH C2A C3A CAA . +COH C1A C2A . . +COH CAA C2A CBA . +COH HAA1 CAA . . +COH HAA2 CAA . . +COH CBA CAA CGA . +COH HBA1 CBA . . +COH HBA2 CBA . . +COH CGA CBA O2A . +COH O1A CGA . . +COH O2A CGA . END +COH CHA C1A . ADD +COH CHB C4A . ADD +COH CHC C4B . ADD +COH CHD C4C . ADD +COH NA C1A . ADD +COH NB C1B . ADD +COH NC C1C . ADD +COH ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +COH CHA C(C[5a]C[5a]N[5a])2(H) +COH CHB C(C[5a]C[5a]N[5a])2(H) +COH CHC C(C[5a]C[5a]N[5a])2(H) +COH CHD C(C[5a]C[5a]N[5a])2(H) +COH NA N[5a](C[5a]C[5a]C)2{2|C<4>} +COH C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +COH C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +COH C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +COH C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +COH CMA C(C[5a]C[5a]2)(H)3 +COH CAA C(C[5a]C[5a]2)(CCHH)(H)2 +COH CBA C(CC[5a]HH)(COO)(H)2 +COH CGA C(CCHH)(O)2 +COH O1A O(CCO) +COH O2A O(CCO) +COH NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +COH C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +COH C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +COH C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +COH C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +COH CMB C(C[5a]C[5a]2)(H)3 +COH CAB C(C[5a]C[5a]2)(CHH)(H) +COH CBB C(CC[5a]H)(H)2 +COH NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +COH C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +COH C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +COH C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +COH C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +COH CMC C(C[5a]C[5a]2)(H)3 +COH CAC C(C[5a]C[5a]2)(CHH)(H) +COH CBC C(CC[5a]H)(H)2 +COH ND N[5a](C[5a]C[5a]C)2{2|C<4>} +COH C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +COH C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +COH C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +COH C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +COH CMD C(C[5a]C[5a]2)(H)3 +COH CAD C(C[5a]C[5a]2)(CCHH)(H)2 +COH CBD C(CC[5a]HH)(COO)(H)2 +COH CGD C(CCHH)(O)2 +COH O1D O(CCO) +COH O2D O(CCO) +COH HHA H(CC[5a]2) +COH HHB H(CC[5a]2) +COH HHC H(CC[5a]2) +COH HHD H(CC[5a]2) +COH HMA1 H(CC[5a]HH) +COH HMA2 H(CC[5a]HH) +COH HMA3 H(CC[5a]HH) +COH HAA1 H(CC[5a]CH) +COH HAA2 H(CC[5a]CH) +COH HBA1 H(CCCH) +COH HBA2 H(CCCH) +COH HMB1 H(CC[5a]HH) +COH HMB2 H(CC[5a]HH) +COH HMB3 H(CC[5a]HH) +COH HAB H(CC[5a]C) +COH HBB1 H(CCH) +COH HBB2 H(CCH) +COH HMC1 H(CC[5a]HH) +COH HMC2 H(CC[5a]HH) +COH HMC3 H(CC[5a]HH) +COH HAC H(CC[5a]C) +COH HBC1 H(CCH) +COH HBC2 H(CCH) +COH HMD1 H(CC[5a]HH) +COH HMD2 H(CC[5a]HH) +COH HMD3 H(CC[5a]HH) +COH HAD1 H(CC[5a]CH) +COH HAD2 H(CC[5a]CH) +COH HBD1 H(CCCH) +COH HBD2 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -COH NA CO single 1.890 0.020 1.890 0.020 -COH NB CO single 1.890 0.020 1.890 0.020 -COH NC CO single 1.890 0.020 1.890 0.020 -COH CO ND single 1.890 0.020 1.890 0.020 -COH CHA C1A double 1.483 0.020 1.483 0.020 -COH CHA C4D single 1.483 0.020 1.483 0.020 -COH HHA CHA single 1.082 0.013 0.975 0.010 -COH CHB C4A single 1.483 0.020 1.483 0.020 -COH CHB C1B double 1.483 0.020 1.483 0.020 -COH HHB CHB single 1.082 0.013 0.975 0.010 -COH CHC C4B double 1.483 0.020 1.483 0.020 -COH CHC C1C single 1.483 0.020 1.483 0.020 -COH HHC CHC single 1.082 0.013 0.975 0.010 -COH CHD C4C double 1.483 0.020 1.483 0.020 -COH CHD C1D single 1.483 0.020 1.483 0.020 -COH HHD CHD single 1.082 0.013 0.975 0.010 -COH NA C1A single 1.337 0.020 1.337 0.020 -COH C4A NA double 1.337 0.020 1.337 0.020 -COH C1A C2A single 1.490 0.020 1.490 0.020 -COH C2A C3A double 1.490 0.020 1.490 0.020 -COH CAA C2A single 1.510 0.020 1.510 0.020 -COH C3A C4A single 1.490 0.020 1.490 0.020 -COH CMA C3A single 1.506 0.020 1.506 0.020 -COH HMA1 CMA single 1.089 0.010 0.989 0.005 -COH HMA2 CMA single 1.089 0.010 0.989 0.005 -COH HMA3 CMA single 1.089 0.010 0.989 0.005 -COH CBA CAA single 1.524 0.020 1.524 0.020 -COH HAA1 CAA single 1.089 0.010 0.989 0.005 -COH HAA2 CAA single 1.089 0.010 0.989 0.005 -COH CGA CBA single 1.510 0.020 1.510 0.020 -COH HBA1 CBA single 1.089 0.010 0.989 0.005 -COH HBA2 CBA single 1.089 0.010 0.989 0.005 -COH O1A CGA deloc 1.250 0.020 1.250 0.020 -COH O2A CGA deloc 1.250 0.020 1.250 0.020 -COH NB C1B single 1.337 0.020 1.337 0.020 -COH C4B NB single 1.337 0.020 1.337 0.020 -COH C1B C2B single 1.490 0.020 1.490 0.020 -COH C2B C3B double 1.490 0.020 1.490 0.020 -COH CMB C2B single 1.506 0.020 1.506 0.020 -COH C3B C4B single 1.490 0.020 1.490 0.020 -COH CAB C3B single 1.483 0.020 1.483 0.020 -COH HMB1 CMB single 1.089 0.010 0.989 0.005 -COH HMB2 CMB single 1.089 0.010 0.989 0.005 -COH HMB3 CMB single 1.089 0.010 0.989 0.005 -COH CBB CAB double 1.320 0.020 1.320 0.020 -COH HAB CAB single 1.082 0.013 0.975 0.010 -COH HBB1 CBB single 1.082 0.013 0.975 0.010 -COH HBB2 CBB single 1.082 0.013 0.975 0.010 -COH NC C1C double 1.337 0.020 1.337 0.020 -COH C4C NC single 1.337 0.020 1.337 0.020 -COH C1C C2C single 1.490 0.020 1.490 0.020 -COH C2C C3C double 1.490 0.020 1.490 0.020 -COH CMC C2C single 1.506 0.020 1.506 0.020 -COH C3C C4C single 1.490 0.020 1.490 0.020 -COH CAC C3C single 1.483 0.020 1.483 0.020 -COH HMC1 CMC single 1.089 0.010 0.989 0.005 -COH HMC2 CMC single 1.089 0.010 0.989 0.005 -COH HMC3 CMC single 1.089 0.010 0.989 0.005 -COH CBC CAC double 1.320 0.020 1.320 0.020 -COH HAC CAC single 1.082 0.013 0.975 0.010 -COH HBC1 CBC single 1.082 0.013 0.975 0.010 -COH HBC2 CBC single 1.082 0.013 0.975 0.010 -COH ND C1D single 1.337 0.020 1.337 0.020 -COH ND C4D single 1.337 0.020 1.337 0.020 -COH C1D C2D double 1.490 0.020 1.490 0.020 -COH C2D C3D single 1.490 0.020 1.490 0.020 -COH CMD C2D single 1.506 0.020 1.506 0.020 -COH C4D C3D double 1.490 0.020 1.490 0.020 -COH C3D CAD single 1.510 0.020 1.510 0.020 -COH HMD1 CMD single 1.089 0.010 0.989 0.005 -COH HMD2 CMD single 1.089 0.010 0.989 0.005 -COH HMD3 CMD single 1.089 0.010 0.989 0.005 -COH CAD CBD single 1.524 0.020 1.524 0.020 -COH HAD1 CAD single 1.089 0.010 0.989 0.005 -COH HAD2 CAD single 1.089 0.010 0.989 0.005 -COH CBD CGD single 1.510 0.020 1.510 0.020 -COH HBD1 CBD single 1.089 0.010 0.989 0.005 -COH HBD2 CBD single 1.089 0.010 0.989 0.005 -COH O1D CGD deloc 1.250 0.020 1.250 0.020 -COH CGD O2D deloc 1.250 0.020 1.250 0.020 +COH CO NA SINGLE n 1.97 0.03 1.97 0.03 +COH CO NB SINGLE n 1.97 0.03 1.97 0.03 +COH CO NC SINGLE n 1.97 0.03 1.97 0.03 +COH CO ND SINGLE n 1.97 0.03 1.97 0.03 +COH CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +COH CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +COH CHB C4A SINGLE n 1.393 0.0200 1.393 0.0200 +COH CHB C1B DOUBLE n 1.393 0.0200 1.393 0.0200 +COH CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +COH CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +COH CHD C4C DOUBLE n 1.407 0.0200 1.407 0.0200 +COH CHD C1D SINGLE n 1.393 0.0200 1.393 0.0200 +COH NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +COH NA C4A DOUBLE y 1.350 0.0200 1.350 0.0200 +COH C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +COH C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +COH C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +COH C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +COH C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +COH CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +COH CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +COH CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +COH CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +COH NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +COH NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +COH C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +COH C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 +COH C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +COH C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +COH C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +COH CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +COH NC C1C DOUBLE y 1.350 0.0200 1.350 0.0200 +COH NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +COH C1C C2C SINGLE y 1.379 0.0175 1.379 0.0175 +COH C2C C3C DOUBLE y 1.401 0.0200 1.401 0.0200 +COH C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +COH C3C C4C SINGLE y 1.388 0.0111 1.388 0.0111 +COH C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +COH CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +COH ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +COH ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +COH C1D C2D DOUBLE y 1.361 0.0165 1.361 0.0165 +COH C2D C3D SINGLE y 1.361 0.0149 1.361 0.0149 +COH C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +COH C3D C4D DOUBLE y 1.374 0.0147 1.374 0.0147 +COH C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +COH CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +COH CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +COH CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +COH CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +COH CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +COH CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +COH CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +COH CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +COH CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +COH CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +COH CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +COH CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +COH CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +COH CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +COH CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +COH CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +COH CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +COH CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +COH CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +COH CBB HBB1 SINGLE n 1.085 0.0150 0.943 0.0100 +COH CBB HBB2 SINGLE n 1.085 0.0150 0.943 0.0100 +COH CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +COH CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +COH CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +COH CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +COH CBC HBC1 SINGLE n 1.085 0.0150 0.943 0.0100 +COH CBC HBC2 SINGLE n 1.085 0.0150 0.943 0.0100 +COH CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +COH CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +COH CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +COH CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +COH CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +COH CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +COH CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -278,150 +357,150 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -COH O2D CGD O1D 123.000 3.000 -COH O2D CGD CBD 118.500 3.000 -COH O1D CGD CBD 118.500 3.000 -COH CGD CBD HBD1 109.470 3.000 -COH CGD CBD HBD2 109.470 3.000 -COH CGD CBD CAD 109.470 3.000 -COH HBD1 CBD HBD2 107.900 3.000 -COH HBD1 CBD CAD 109.470 3.000 -COH HBD2 CBD CAD 109.470 3.000 -COH CBD CAD HAD1 109.470 3.000 -COH CBD CAD HAD2 109.470 3.000 -COH CBD CAD C3D 109.470 3.000 -COH HAD1 CAD HAD2 107.900 3.000 -COH HAD1 CAD C3D 109.470 3.000 -COH HAD2 CAD C3D 109.470 3.000 -COH CAD C3D C2D 126.000 3.000 -COH CAD C3D C4D 126.000 3.000 -COH C2D C3D C4D 108.000 3.000 -COH C3D C2D CMD 126.000 3.000 -COH C3D C2D C1D 108.000 3.000 -COH CMD C2D C1D 126.000 3.000 -COH C2D CMD HMD3 109.470 3.000 -COH C2D CMD HMD2 109.470 3.000 -COH C2D CMD HMD1 109.470 3.000 -COH HMD3 CMD HMD2 109.470 3.000 -COH HMD3 CMD HMD1 109.470 3.000 -COH HMD2 CMD HMD1 109.470 3.000 -COH C2D C1D CHD 117.000 3.000 -COH C2D C1D ND 108.000 3.000 -COH CHD C1D ND 108.000 3.000 -COH C1D CHD HHD 120.000 3.000 -COH C1D CHD C4C 120.000 3.000 -COH HHD CHD C4C 120.000 3.000 -COH C3D C4D CHA 117.000 3.000 -COH C3D C4D ND 108.000 3.000 -COH CHA C4D ND 108.000 3.000 -COH C4D CHA HHA 120.000 3.000 -COH C4D CHA C1A 120.000 3.000 -COH HHA CHA C1A 120.000 3.000 -COH C4D ND CO 126.000 3.000 -COH C4D ND C1D 108.000 3.000 -COH CO ND C1D 126.000 3.000 -COH ND CO NB 180.000 3.000 -COH ND CO NC 90.000 3.000 -COH ND CO NA 90.000 3.000 -COH NB CO NC 90.000 3.000 -COH NB CO NA 90.000 3.000 -COH NC CO NA 180.000 3.000 -COH CO NB C4B 126.000 3.000 -COH CO NB C1B 126.000 3.000 -COH C4B NB C1B 108.000 3.000 -COH NB C4B C3B 108.000 3.000 -COH NB C4B CHC 108.000 3.000 -COH C3B C4B CHC 117.000 3.000 -COH C4B C3B CAB 117.000 3.000 -COH C4B C3B C2B 108.000 3.000 -COH CAB C3B C2B 117.000 3.000 -COH C3B CAB HAB 120.000 3.000 -COH C3B CAB CBB 120.000 3.000 -COH HAB CAB CBB 120.000 3.000 -COH CAB CBB HBB2 120.000 3.000 -COH CAB CBB HBB1 120.000 3.000 -COH HBB2 CBB HBB1 120.000 3.000 -COH C3B C2B CMB 126.000 3.000 -COH C3B C2B C1B 108.000 3.000 -COH CMB C2B C1B 126.000 3.000 -COH C2B CMB HMB3 109.470 3.000 -COH C2B CMB HMB2 109.470 3.000 -COH C2B CMB HMB1 109.470 3.000 -COH HMB3 CMB HMB2 109.470 3.000 -COH HMB3 CMB HMB1 109.470 3.000 -COH HMB2 CMB HMB1 109.470 3.000 -COH C2B C1B CHB 117.000 3.000 -COH C2B C1B NB 108.000 3.000 -COH CHB C1B NB 108.000 3.000 -COH C1B CHB HHB 120.000 3.000 -COH C1B CHB C4A 120.000 3.000 -COH HHB CHB C4A 120.000 3.000 -COH CO NC C4C 126.000 3.000 -COH CO NC C1C 126.000 3.000 -COH C4C NC C1C 108.000 3.000 -COH NC C4C C3C 108.000 3.000 -COH NC C4C CHD 108.000 3.000 -COH C3C C4C CHD 117.000 3.000 -COH C4C C3C CAC 117.000 3.000 -COH C4C C3C C2C 108.000 3.000 -COH CAC C3C C2C 117.000 3.000 -COH C3C CAC HAC 120.000 3.000 -COH C3C CAC CBC 120.000 3.000 -COH HAC CAC CBC 120.000 3.000 -COH CAC CBC HBC2 120.000 3.000 -COH CAC CBC HBC1 120.000 3.000 -COH HBC2 CBC HBC1 120.000 3.000 -COH C3C C2C CMC 126.000 3.000 -COH C3C C2C C1C 108.000 3.000 -COH CMC C2C C1C 126.000 3.000 -COH C2C CMC HMC3 109.470 3.000 -COH C2C CMC HMC2 109.470 3.000 -COH C2C CMC HMC1 109.470 3.000 -COH HMC3 CMC HMC2 109.470 3.000 -COH HMC3 CMC HMC1 109.470 3.000 -COH HMC2 CMC HMC1 109.470 3.000 -COH C2C C1C CHC 117.000 3.000 -COH C2C C1C NC 108.000 3.000 -COH CHC C1C NC 108.000 3.000 -COH C1C CHC HHC 120.000 3.000 -COH C1C CHC C4B 120.000 3.000 -COH HHC CHC C4B 120.000 3.000 -COH CO NA C4A 126.000 3.000 -COH CO NA C1A 126.000 3.000 -COH C4A NA C1A 108.000 3.000 -COH NA C4A C3A 108.000 3.000 -COH NA C4A CHB 108.000 3.000 -COH C3A C4A CHB 117.000 3.000 -COH C4A C3A CMA 126.000 3.000 -COH C4A C3A C2A 108.000 3.000 -COH CMA C3A C2A 126.000 3.000 -COH C3A CMA HMA3 109.470 3.000 -COH C3A CMA HMA2 109.470 3.000 -COH C3A CMA HMA1 109.470 3.000 -COH HMA3 CMA HMA2 109.470 3.000 -COH HMA3 CMA HMA1 109.470 3.000 -COH HMA2 CMA HMA1 109.470 3.000 -COH C3A C2A C1A 108.000 3.000 -COH C3A C2A CAA 126.000 3.000 -COH C1A C2A CAA 126.000 3.000 -COH C2A C1A CHA 117.000 3.000 -COH C2A C1A NA 108.000 3.000 -COH CHA C1A NA 108.000 3.000 -COH C2A CAA HAA1 109.470 3.000 -COH C2A CAA HAA2 109.470 3.000 -COH C2A CAA CBA 109.470 3.000 -COH HAA1 CAA HAA2 107.900 3.000 -COH HAA1 CAA CBA 109.470 3.000 -COH HAA2 CAA CBA 109.470 3.000 -COH CAA CBA HBA1 109.470 3.000 -COH CAA CBA HBA2 109.470 3.000 -COH CAA CBA CGA 109.470 3.000 -COH HBA1 CBA HBA2 107.900 3.000 -COH HBA1 CBA CGA 109.470 3.000 -COH HBA2 CBA CGA 109.470 3.000 -COH CBA CGA O1A 118.500 3.000 -COH CBA CGA O2A 118.500 3.000 -COH O1A CGA O2A 123.000 3.000 +COH CO NA C1A 127.3755 5.0 +COH CO NA C4A 127.3755 5.0 +COH CO NB C1B 127.1020 5.0 +COH CO NB C4B 127.1020 5.0 +COH CO NC C1C 127.1020 5.0 +COH CO NC C4C 127.1020 5.0 +COH CO ND C1D 127.3755 5.0 +COH CO ND C4D 127.3755 5.0 +COH C1A CHA C4D 124.237 3.00 +COH C1A CHA HHA 117.882 3.00 +COH C4D CHA HHA 117.882 3.00 +COH C4A CHB C1B 124.237 3.00 +COH C4A CHB HHB 117.882 3.00 +COH C1B CHB HHB 117.882 3.00 +COH C4B CHC C1C 124.237 3.00 +COH C4B CHC HHC 117.882 3.00 +COH C1C CHC HHC 117.882 3.00 +COH C4C CHD C1D 124.237 3.00 +COH C4C CHD HHD 117.882 3.00 +COH C1D CHD HHD 117.882 3.00 +COH C1A NA C4A 105.249 3.00 +COH CHA C1A NA 122.751 3.00 +COH CHA C1A C2A 128.506 3.00 +COH NA C1A C2A 108.743 1.50 +COH C1A C2A C3A 108.632 3.00 +COH C1A C2A CAA 125.377 3.00 +COH C3A C2A CAA 125.990 1.50 +COH C2A C3A C4A 108.632 3.00 +COH C2A C3A CMA 124.744 3.00 +COH C4A C3A CMA 126.624 1.50 +COH CHB C4A NA 122.751 3.00 +COH CHB C4A C3A 128.506 3.00 +COH NA C4A C3A 108.743 1.50 +COH C3A CMA HMA1 109.572 1.50 +COH C3A CMA HMA2 109.572 1.50 +COH C3A CMA HMA3 109.572 1.50 +COH HMA1 CMA HMA2 109.322 1.87 +COH HMA1 CMA HMA3 109.322 1.87 +COH HMA2 CMA HMA3 109.322 1.87 +COH C2A CAA CBA 113.932 3.00 +COH C2A CAA HAA1 109.001 1.50 +COH C2A CAA HAA2 109.001 1.50 +COH CBA CAA HAA1 108.631 1.50 +COH CBA CAA HAA2 108.631 1.50 +COH HAA1 CAA HAA2 107.419 2.31 +COH CAA CBA CGA 114.716 3.00 +COH CAA CBA HBA1 108.790 1.50 +COH CAA CBA HBA2 108.790 1.50 +COH CGA CBA HBA1 108.586 1.50 +COH CGA CBA HBA2 108.586 1.50 +COH HBA1 CBA HBA2 107.505 1.50 +COH CBA CGA O1A 117.968 3.00 +COH CBA CGA O2A 117.968 3.00 +COH O1A CGA O2A 124.063 1.82 +COH C1B NB C4B 105.796 3.00 +COH CHB C1B NB 122.477 3.00 +COH CHB C1B C2B 128.232 3.00 +COH NB C1B C2B 109.291 1.50 +COH C1B C2B C3B 108.186 3.00 +COH C1B C2B CMB 126.778 1.50 +COH C3B C2B CMB 125.036 3.00 +COH C2B C3B C4B 107.432 3.00 +COH C2B C3B CAB 125.770 3.00 +COH C4B C3B CAB 126.798 3.00 +COH CHC C4B NB 121.757 3.00 +COH CHC C4B C3B 128.949 3.00 +COH NB C4B C3B 109.294 2.29 +COH C2B CMB HMB1 109.572 1.50 +COH C2B CMB HMB2 109.572 1.50 +COH C2B CMB HMB3 109.572 1.50 +COH HMB1 CMB HMB2 109.322 1.87 +COH HMB1 CMB HMB3 109.322 1.87 +COH HMB2 CMB HMB3 109.322 1.87 +COH C3B CAB CBB 127.109 3.00 +COH C3B CAB HAB 116.019 1.61 +COH CBB CAB HAB 116.872 2.59 +COH CAB CBB HBB1 119.970 1.50 +COH CAB CBB HBB2 119.970 1.50 +COH HBB1 CBB HBB2 120.061 1.50 +COH C1C NC C4C 105.796 3.00 +COH CHC C1C NC 122.477 3.00 +COH CHC C1C C2C 128.232 3.00 +COH NC C1C C2C 109.291 1.50 +COH C1C C2C C3C 108.186 3.00 +COH C1C C2C CMC 126.778 1.50 +COH C3C C2C CMC 125.036 3.00 +COH C2C C3C C4C 107.432 3.00 +COH C2C C3C CAC 125.770 3.00 +COH C4C C3C CAC 126.798 3.00 +COH CHD C4C NC 121.757 3.00 +COH CHD C4C C3C 128.949 3.00 +COH NC C4C C3C 109.294 2.29 +COH C2C CMC HMC1 109.572 1.50 +COH C2C CMC HMC2 109.572 1.50 +COH C2C CMC HMC3 109.572 1.50 +COH HMC1 CMC HMC2 109.322 1.87 +COH HMC1 CMC HMC3 109.322 1.87 +COH HMC2 CMC HMC3 109.322 1.87 +COH C3C CAC CBC 127.109 3.00 +COH C3C CAC HAC 116.019 1.61 +COH CBC CAC HAC 116.872 2.59 +COH CAC CBC HBC1 119.970 1.50 +COH CAC CBC HBC2 119.970 1.50 +COH HBC1 CBC HBC2 120.061 1.50 +COH C1D ND C4D 105.249 3.00 +COH CHD C1D ND 122.751 3.00 +COH CHD C1D C2D 128.506 3.00 +COH ND C1D C2D 108.743 1.50 +COH C1D C2D C3D 108.632 3.00 +COH C1D C2D CMD 126.624 1.50 +COH C3D C2D CMD 124.744 3.00 +COH C2D C3D C4D 108.632 3.00 +COH C2D C3D CAD 125.990 1.50 +COH C4D C3D CAD 125.377 3.00 +COH CHA C4D ND 122.751 3.00 +COH CHA C4D C3D 128.506 3.00 +COH ND C4D C3D 108.743 1.50 +COH C2D CMD HMD1 109.572 1.50 +COH C2D CMD HMD2 109.572 1.50 +COH C2D CMD HMD3 109.572 1.50 +COH HMD1 CMD HMD2 109.322 1.87 +COH HMD1 CMD HMD3 109.322 1.87 +COH HMD2 CMD HMD3 109.322 1.87 +COH C3D CAD CBD 113.932 3.00 +COH C3D CAD HAD1 109.001 1.50 +COH C3D CAD HAD2 109.001 1.50 +COH CBD CAD HAD1 108.631 1.50 +COH CBD CAD HAD2 108.631 1.50 +COH HAD1 CAD HAD2 107.419 2.31 +COH CAD CBD CGD 114.716 3.00 +COH CAD CBD HBD1 108.790 1.50 +COH CAD CBD HBD2 108.790 1.50 +COH CGD CBD HBD1 108.586 1.50 +COH CGD CBD HBD2 108.586 1.50 +COH HBD1 CBD HBD2 107.505 1.50 +COH CBD CGD O1D 117.968 3.00 +COH CBD CGD O2D 117.968 3.00 +COH O1D CGD O2D 124.063 1.82 +COH NA CO ND 90.04 4.23 +COH NA CO NB 90.04 4.23 +COH NA CO NC 180.0 6.45 +COH ND CO NB 180.0 6.45 +COH ND CO NC 90.04 4.23 +COH NB CO NC 90.04 4.23 loop_ _chem_comp_tor.comp_id @@ -433,151 +512,180 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -COH var_1 O2D CGD CBD CAD 95.752 20.000 3 -COH var_2 CGD CBD CAD C3D -178.305 20.000 3 -COH var_3 CBD CAD C3D C4D 92.797 20.000 2 -COH CONST_1 CAD C3D C2D C1D 180.000 0.000 0 -COH var_4 C3D C2D CMD HMD1 0.373 20.000 1 -COH CONST_2 C3D C2D C1D CHD 180.000 0.000 0 -COH var_5 C2D C1D CHD C4C 180.000 20.000 1 -COH var_6 C1D CHD C4C NC 0.000 20.000 1 -COH CONST_3 CAD C3D C4D ND 180.000 0.000 0 -COH var_7 C3D C4D CHA C1A 180.000 20.000 1 -COH var_8 C4D CHA C1A C2A 180.000 20.000 1 -COH CONST_4 C3D C4D ND CO 180.000 0.000 0 -COH CONST_5 C4D ND C1D C2D 0.000 0.000 0 -COH var_9 C1D ND CO NC 0.000 20.000 1 -COH var_10 C4B NB CO NC 0.000 20.000 1 -COH CONST_6 CO NB C1B C2B 180.000 0.000 0 -COH CONST_7 CO NB C4B C3B 180.000 0.000 0 -COH CONST_8 NB C4B C3B C2B 0.000 0.000 0 -COH var_11 C4B C3B CAB CBB 143.910 20.000 1 -COH CONST_9 C3B CAB CBB HBB1 -0.003 0.000 0 -COH CONST_10 C4B C3B C2B C1B 0.000 0.000 0 -COH var_12 C3B C2B CMB HMB1 10.471 20.000 1 -COH CONST_11 C3B C2B C1B CHB 180.000 0.000 0 -COH var_13 C2B C1B CHB C4A 180.000 20.000 1 -COH var_14 C1B CHB C4A NA 0.000 20.000 1 -COH var_15 C4C NC CO ND 0.000 20.000 1 -COH CONST_12 CO NC C1C C2C 180.000 0.000 0 -COH CONST_13 CO NC C4C C3C 180.000 0.000 0 -COH CONST_14 NC C4C C3C C2C 0.000 0.000 0 -COH var_16 C4C C3C CAC CBC 176.266 20.000 1 -COH CONST_15 C3C CAC CBC HBC1 -0.005 0.000 0 -COH CONST_16 C4C C3C C2C C1C 0.000 0.000 0 -COH var_17 C3C C2C CMC HMC1 6.346 20.000 1 -COH CONST_17 C3C C2C C1C CHC 180.000 0.000 0 -COH var_18 C2C C1C CHC C4B 180.000 20.000 1 -COH var_19 C1C CHC C4B NB 0.000 20.000 1 -COH var_20 C1A NA CO ND 0.000 20.000 1 -COH CONST_18 CO NA C1A C2A 180.000 0.000 0 -COH CONST_19 CO NA C4A C3A 180.000 0.000 0 -COH CONST_20 NA C4A C3A C2A 0.000 0.000 0 -COH var_21 C4A C3A CMA HMA1 8.260 20.000 1 -COH CONST_21 C4A C3A C2A CAA 180.000 0.000 0 -COH CONST_22 C3A C2A C1A CHA 180.000 0.000 0 -COH var_22 C3A C2A CAA CBA -74.250 20.000 2 -COH var_23 C2A CAA CBA CGA -53.426 20.000 3 -COH var_24 CAA CBA CGA O2A 107.075 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -COH chir_01 CO ND NB NC cross2 +COH sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +COH sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +COH sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +COH sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +COH const_0 CHB C1B NB C4B 180.000 0.0 1 +COH const_1 CHC C4B NB C1B 180.000 0.0 1 +COH const_2 CHB C1B C2B CMB 0.000 0.0 1 +COH const_3 CMB C2B C3B CAB 0.000 0.0 1 +COH sp2_sp3_2 C1B C2B CMB HMB1 150.000 20.0 6 +COH const_4 CAB C3B C4B CHC 0.000 0.0 1 +COH sp2_sp2_3 C2B C3B CAB CBB 180.000 5.0 2 +COH sp2_sp2_4 NB C1B CHB C4A 0.000 5.0 2 +COH sp2_sp2_5 NA C4A CHB C1B 0.000 5.0 2 +COH sp2_sp2_6 C3B CAB CBB HBB1 180.000 5.0 2 +COH const_5 CHC C1C NC C4C 180.000 0.0 1 +COH const_6 CHD C4C NC C1C 180.000 0.0 1 +COH const_7 CHC C1C C2C CMC 0.000 0.0 1 +COH const_8 CMC C2C C3C CAC 0.000 0.0 1 +COH sp2_sp3_3 C1C C2C CMC HMC1 150.000 20.0 6 +COH const_9 CAC C3C C4C CHD 0.000 0.0 1 +COH sp2_sp2_7 C2C C3C CAC CBC 180.000 5.0 2 +COH sp2_sp2_8 C3C CAC CBC HBC1 180.000 5.0 2 +COH sp2_sp2_9 NB C4B CHC C1C 0.000 5.0 2 +COH sp2_sp2_10 NC C1C CHC C4B 0.000 5.0 2 +COH const_10 CHD C1D ND C4D 180.000 0.0 1 +COH const_11 CHA C4D ND C1D 180.000 0.0 1 +COH const_12 CHD C1D C2D CMD 0.000 0.0 1 +COH const_13 CMD C2D C3D CAD 0.000 0.0 1 +COH sp2_sp3_4 C1D C2D CMD HMD1 150.000 20.0 6 +COH const_14 CAD C3D C4D CHA 0.000 0.0 1 +COH sp2_sp3_5 C2D C3D CAD CBD -90.000 20.0 6 +COH sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +COH sp2_sp3_6 O1D CGD CBD CAD 120.000 20.0 6 +COH sp2_sp2_11 NC C4C CHD C1D 0.000 5.0 2 +COH sp2_sp2_12 ND C1D CHD C4C 0.000 5.0 2 +COH const_15 CHA C1A NA C4A 180.000 0.0 1 +COH const_16 CHB C4A NA C1A 180.000 0.0 1 +COH const_17 CHA C1A C2A CAA 0.000 0.0 1 +COH sp2_sp3_7 C1A C2A CAA CBA -90.000 20.0 6 +COH const_18 CAA C2A C3A CMA 0.000 0.0 1 +COH const_19 CMA C3A C4A CHB 0.000 0.0 1 +COH sp2_sp3_8 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -COH plan-1 CHA 0.020 -COH plan-1 C1A 0.020 -COH plan-1 C4D 0.020 -COH plan-1 HHA 0.020 -COH plan-2 CHB 0.020 -COH plan-2 C4A 0.020 -COH plan-2 C1B 0.020 -COH plan-2 HHB 0.020 -COH plan-3 CHC 0.020 -COH plan-3 C4B 0.020 -COH plan-3 C1C 0.020 -COH plan-3 HHC 0.020 -COH plan-4 CHD 0.020 -COH plan-4 C4C 0.020 -COH plan-4 C1D 0.020 -COH plan-4 HHD 0.020 -COH plan-5 NA 0.020 -COH plan-5 CO 0.020 -COH plan-5 C1A 0.020 -COH plan-5 C4A 0.020 -COH plan-5 C2A 0.020 -COH plan-5 C3A 0.020 -COH plan-5 CHA 0.020 -COH plan-5 CAA 0.020 -COH plan-5 CMA 0.020 -COH plan-5 CHB 0.020 -COH plan-5 HHA 0.020 -COH plan-5 HHB 0.020 -COH plan-6 CGA 0.020 -COH plan-6 CBA 0.020 -COH plan-6 O1A 0.020 -COH plan-6 O2A 0.020 -COH plan-7 NB 0.020 -COH plan-7 CO 0.020 -COH plan-7 C1B 0.020 -COH plan-7 C4B 0.020 -COH plan-7 C2B 0.020 -COH plan-7 C3B 0.020 -COH plan-7 CHB 0.020 -COH plan-7 CMB 0.020 -COH plan-7 CAB 0.020 -COH plan-7 CHC 0.020 -COH plan-7 HHB 0.020 -COH plan-7 HAB 0.020 -COH plan-7 HHC 0.020 -COH plan-8 CAB 0.020 -COH plan-8 C3B 0.020 -COH plan-8 CBB 0.020 -COH plan-8 HAB 0.020 -COH plan-8 HBB1 0.020 -COH plan-8 HBB2 0.020 -COH plan-9 NC 0.020 -COH plan-9 CO 0.020 -COH plan-9 C1C 0.020 -COH plan-9 C4C 0.020 -COH plan-9 C2C 0.020 -COH plan-9 C3C 0.020 -COH plan-9 CHC 0.020 -COH plan-9 CMC 0.020 -COH plan-9 CAC 0.020 -COH plan-9 CHD 0.020 -COH plan-9 HHC 0.020 -COH plan-9 HAC 0.020 -COH plan-9 HHD 0.020 -COH plan-10 CAC 0.020 -COH plan-10 C3C 0.020 -COH plan-10 CBC 0.020 -COH plan-10 HAC 0.020 -COH plan-10 HBC1 0.020 -COH plan-10 HBC2 0.020 -COH plan-11 ND 0.020 -COH plan-11 CO 0.020 -COH plan-11 C1D 0.020 -COH plan-11 C4D 0.020 -COH plan-11 C2D 0.020 -COH plan-11 C3D 0.020 -COH plan-11 CHD 0.020 -COH plan-11 CMD 0.020 -COH plan-11 CAD 0.020 -COH plan-11 CHA 0.020 -COH plan-11 HHD 0.020 -COH plan-11 HHA 0.020 -COH plan-12 CGD 0.020 -COH plan-12 CBD 0.020 -COH plan-12 O1D 0.020 -COH plan-12 O2D 0.020 +COH plan-15 CO 0.060 +COH plan-15 NA 0.060 +COH plan-15 C1A 0.060 +COH plan-15 C4A 0.060 +COH plan-16 CO 0.060 +COH plan-16 NB 0.060 +COH plan-16 C1B 0.060 +COH plan-16 C4B 0.060 +COH plan-17 CO 0.060 +COH plan-17 NC 0.060 +COH plan-17 C1C 0.060 +COH plan-17 C4C 0.060 +COH plan-18 CO 0.060 +COH plan-18 ND 0.060 +COH plan-18 C1D 0.060 +COH plan-18 C4D 0.060 +COH plan-1 C1B 0.020 +COH plan-1 C2B 0.020 +COH plan-1 C3B 0.020 +COH plan-1 C4B 0.020 +COH plan-1 CAB 0.020 +COH plan-1 CHB 0.020 +COH plan-1 CHC 0.020 +COH plan-1 CMB 0.020 +COH plan-1 NB 0.020 +COH plan-2 C1C 0.020 +COH plan-2 C2C 0.020 +COH plan-2 C3C 0.020 +COH plan-2 C4C 0.020 +COH plan-2 CAC 0.020 +COH plan-2 CHC 0.020 +COH plan-2 CHD 0.020 +COH plan-2 CMC 0.020 +COH plan-2 NC 0.020 +COH plan-3 C1D 0.020 +COH plan-3 C2D 0.020 +COH plan-3 C3D 0.020 +COH plan-3 C4D 0.020 +COH plan-3 CAD 0.020 +COH plan-3 CHA 0.020 +COH plan-3 CHD 0.020 +COH plan-3 CMD 0.020 +COH plan-3 ND 0.020 +COH plan-4 C1A 0.020 +COH plan-4 C2A 0.020 +COH plan-4 C3A 0.020 +COH plan-4 C4A 0.020 +COH plan-4 CAA 0.020 +COH plan-4 CHA 0.020 +COH plan-4 CHB 0.020 +COH plan-4 CMA 0.020 +COH plan-4 NA 0.020 +COH plan-5 C1A 0.020 +COH plan-5 C4D 0.020 +COH plan-5 CHA 0.020 +COH plan-5 HHA 0.020 +COH plan-6 C1B 0.020 +COH plan-6 C4A 0.020 +COH plan-6 CHB 0.020 +COH plan-6 HHB 0.020 +COH plan-7 C1C 0.020 +COH plan-7 C4B 0.020 +COH plan-7 CHC 0.020 +COH plan-7 HHC 0.020 +COH plan-8 C1D 0.020 +COH plan-8 C4C 0.020 +COH plan-8 CHD 0.020 +COH plan-8 HHD 0.020 +COH plan-9 CBA 0.020 +COH plan-9 CGA 0.020 +COH plan-9 O1A 0.020 +COH plan-9 O2A 0.020 +COH plan-10 C3B 0.020 +COH plan-10 CAB 0.020 +COH plan-10 CBB 0.020 +COH plan-10 HAB 0.020 +COH plan-11 CAB 0.020 +COH plan-11 CBB 0.020 +COH plan-11 HBB1 0.020 +COH plan-11 HBB2 0.020 +COH plan-12 C3C 0.020 +COH plan-12 CAC 0.020 +COH plan-12 CBC 0.020 +COH plan-12 HAC 0.020 +COH plan-13 CAC 0.020 +COH plan-13 CBC 0.020 +COH plan-13 HBC1 0.020 +COH plan-13 HBC2 0.020 +COH plan-14 CBD 0.020 +COH plan-14 CGD 0.020 +COH plan-14 O1D 0.020 +COH plan-14 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +COH ring-1 NB YES +COH ring-1 C1B YES +COH ring-1 C2B YES +COH ring-1 C3B YES +COH ring-1 C4B YES +COH ring-2 NC YES +COH ring-2 C1C YES +COH ring-2 C2C YES +COH ring-2 C3C YES +COH ring-2 C4C YES +COH ring-3 ND YES +COH ring-3 C1D YES +COH ring-3 C2D YES +COH ring-3 C3D YES +COH ring-3 C4D YES +COH ring-4 NA YES +COH ring-4 C1A YES +COH ring-4 C2A YES +COH ring-4 C3A YES +COH ring-4 C4A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +COH acedrg 311 'dictionary generator' +COH 'acedrg_database' 12 'data source' +COH rdkit 2019.09.1 'Chemoinformatics tool' +COH servalcat 0.4.93 'optimization tool' +COH metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CON_CON.cif b/c/CON_CON.cif index 6ec6f5ec0..0fa808e56 100644 --- a/c/CON_CON.cif +++ b/c/CON_CON.cif @@ -7,35 +7,36 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CON CON 'COBALT TETRAAMMINE ION ' NON-POLYMER 17 5 . +CON CON "COBALT TETRAAMMINE ION" NON-POLYMER 16 4 . data_comp_CON loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CON N4 N NT3 0.000 0.000 0.000 0.000 -CON HN41 H H 0.000 -0.590 0.100 0.843 -CON HN42 H H 0.000 -0.590 0.100 -0.843 -CON HN43 H H 0.000 0.441 -0.935 0.000 -CON CO CO CO 3.000 1.415 1.409 0.000 -CON N3 N NT3 0.000 2.501 1.169 1.651 -CON HN33 H H 0.000 1.895 1.269 2.482 -CON HN32 H H 0.000 2.930 0.229 1.650 -CON HN31 H H 0.000 3.246 1.885 1.683 -CON N2 N NT3 0.000 2.501 1.169 -1.651 -CON HN23 H H 0.000 2.930 0.229 -1.650 -CON HN22 H H 0.000 1.895 1.269 -2.482 -CON HN21 H H 0.000 3.246 1.885 -1.683 -CON N1 N NT3 0.000 0.470 3.164 0.000 -CON HN13 H H 0.000 -0.123 3.239 -0.843 -CON HN12 H H 0.000 -0.123 3.239 0.843 -CON HN11 H H 0.000 1.163 3.931 -0.000 +CON CO CO CO CO 0.00 9.158 -0.081 12.000 +CON N1 N1 N N33 1 10.987 0.370 12.188 +CON N2 N2 N N33 1 7.354 -0.672 11.917 +CON N3 N3 N N33 1 8.701 1.739 12.298 +CON N4 N4 N N33 1 9.729 -1.837 11.585 +CON HN11 HN11 H H 0 11.108 1.127 12.656 +CON HN12 HN12 H H 0 11.365 0.481 11.381 +CON HN13 HN13 H H 0 11.432 -0.284 12.613 +CON HN21 HN21 H H 0 6.769 -0.081 12.253 +CON HN22 HN22 H H 0 7.257 -1.435 12.380 +CON HN23 HN23 H H 0 7.121 -0.837 11.066 +CON HN31 HN31 H H 0 7.850 1.932 12.088 +CON HN32 HN32 H H 0 9.224 2.276 11.804 +CON HN33 HN33 H H 0 8.826 1.954 13.161 +CON HN41 HN41 H H 0 9.093 -2.318 11.174 +CON HN42 HN42 H H 0 9.965 -2.273 12.333 +CON HN43 HN43 H H 0 10.445 -1.816 11.043 loop_ _chem_comp_tree.comp_id @@ -43,49 +44,71 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -CON N4 n/a CO START -CON HN41 N4 . . -CON HN42 N4 . . -CON HN43 N4 . . -CON CO N4 N1 . -CON N3 CO HN31 . -CON HN33 N3 . . -CON HN32 N3 . . -CON HN31 N3 . . -CON N2 CO HN21 . -CON HN23 N2 . . -CON HN22 N2 . . -CON HN21 N2 . . -CON N1 CO HN11 . -CON HN13 N1 . . -CON HN12 N1 . . -CON HN11 N1 . END +CON N4 n/a CO START +CON HN41 N4 . . +CON HN42 N4 . . +CON HN43 N4 . . +CON CO N4 N1 . +CON N3 CO HN31 . +CON HN33 N3 . . +CON HN32 N3 . . +CON HN31 N3 . . +CON N2 CO HN21 . +CON HN23 N2 . . +CON HN22 N2 . . +CON HN21 N2 . . +CON N1 CO HN11 . +CON HN13 N1 . . +CON HN12 N1 . . +CON HN11 N1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CON N1 N(H)3 +CON N2 N(H)3 +CON N3 N(H)3 +CON N4 N(H)3 +CON HN11 H(NHH) +CON HN12 H(NHH) +CON HN13 H(NHH) +CON HN21 H(NHH) +CON HN22 H(NHH) +CON HN23 H(NHH) +CON HN31 H(NHH) +CON HN32 H(NHH) +CON HN33 H(NHH) +CON HN41 H(NHH) +CON HN42 H(NHH) +CON HN43 H(NHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CON N1 CO single 1.980 0.020 1.980 0.020 -CON N2 CO single 1.980 0.020 1.980 0.020 -CON N3 CO single 1.980 0.020 1.980 0.020 -CON CO N4 single 1.980 0.020 1.980 0.020 -CON HN11 N1 single 1.036 0.016 0.914 0.007 -CON HN12 N1 single 1.036 0.016 0.914 0.007 -CON HN13 N1 single 1.036 0.016 0.914 0.007 -CON HN21 N2 single 1.036 0.016 0.914 0.007 -CON HN22 N2 single 1.036 0.016 0.914 0.007 -CON HN23 N2 single 1.036 0.016 0.914 0.007 -CON HN31 N3 single 1.036 0.016 0.914 0.007 -CON HN32 N3 single 1.036 0.016 0.914 0.007 -CON HN33 N3 single 1.036 0.016 0.914 0.007 -CON HN41 N4 single 1.036 0.016 0.914 0.007 -CON HN42 N4 single 1.036 0.016 0.914 0.007 -CON HN43 N4 single 1.036 0.016 0.914 0.007 +CON CO N1 SINGLE n 1.87 0.05 1.87 0.05 +CON CO N2 SINGLE n 1.87 0.05 1.87 0.05 +CON CO N3 SINGLE n 1.87 0.05 1.87 0.05 +CON CO N4 SINGLE n 1.87 0.05 1.87 0.05 +CON N1 HN11 SINGLE n 1.018 0.0520 0.898 0.0200 +CON N1 HN12 SINGLE n 1.018 0.0520 0.898 0.0200 +CON N1 HN13 SINGLE n 1.018 0.0520 0.898 0.0200 +CON N2 HN21 SINGLE n 1.018 0.0520 0.898 0.0200 +CON N2 HN22 SINGLE n 1.018 0.0520 0.898 0.0200 +CON N2 HN23 SINGLE n 1.018 0.0520 0.898 0.0200 +CON N3 HN31 SINGLE n 1.018 0.0520 0.898 0.0200 +CON N3 HN32 SINGLE n 1.018 0.0520 0.898 0.0200 +CON N3 HN33 SINGLE n 1.018 0.0520 0.898 0.0200 +CON N4 HN41 SINGLE n 1.018 0.0520 0.898 0.0200 +CON N4 HN42 SINGLE n 1.018 0.0520 0.898 0.0200 +CON N4 HN43 SINGLE n 1.018 0.0520 0.898 0.0200 loop_ _chem_comp_angle.comp_id @@ -94,58 +117,44 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CON HN41 N4 HN42 109.470 3.000 -CON HN41 N4 HN43 109.470 3.000 -CON HN42 N4 HN43 109.470 3.000 -CON HN41 N4 CO 109.500 3.000 -CON HN42 N4 CO 109.500 3.000 -CON HN43 N4 CO 109.500 3.000 -CON N4 CO N3 90.000 3.000 -CON N4 CO N2 90.000 3.000 -CON N4 CO N1 90.000 3.000 -CON N3 CO N2 90.000 3.000 -CON N3 CO N1 90.000 3.000 -CON N2 CO N1 90.000 3.000 -CON CO N3 HN33 109.500 3.000 -CON CO N3 HN32 109.500 3.000 -CON CO N3 HN31 109.500 3.000 -CON HN33 N3 HN32 109.470 3.000 -CON HN33 N3 HN31 109.470 3.000 -CON HN32 N3 HN31 109.470 3.000 -CON CO N2 HN23 109.500 3.000 -CON CO N2 HN22 109.500 3.000 -CON CO N2 HN21 109.500 3.000 -CON HN23 N2 HN22 109.470 3.000 -CON HN23 N2 HN21 109.470 3.000 -CON HN22 N2 HN21 109.470 3.000 -CON CO N1 HN13 109.500 3.000 -CON CO N1 HN12 109.500 3.000 -CON CO N1 HN11 109.500 3.000 -CON HN13 N1 HN12 109.470 3.000 -CON HN13 N1 HN11 109.470 3.000 -CON HN12 N1 HN11 109.470 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -CON var_1 HN43 N4 CO N1 180.000 20.000 3 -CON var_2 N4 CO N3 HN31 180.000 20.000 3 -CON var_3 N4 CO N2 HN21 180.000 20.000 3 -CON var_4 N4 CO N1 HN11 180.000 20.000 3 +CON CO N1 HN11 109.47 5.0 +CON CO N1 HN12 109.47 5.0 +CON CO N1 HN13 109.47 5.0 +CON CO N2 HN21 109.47 5.0 +CON CO N2 HN22 109.47 5.0 +CON CO N2 HN23 109.47 5.0 +CON CO N3 HN31 109.47 5.0 +CON CO N3 HN32 109.47 5.0 +CON CO N3 HN33 109.47 5.0 +CON CO N4 HN41 109.47 5.0 +CON CO N4 HN42 109.47 5.0 +CON CO N4 HN43 109.47 5.0 +CON HN11 N1 HN12 107.512 3.00 +CON HN11 N1 HN13 107.512 3.00 +CON HN12 N1 HN13 107.512 3.00 +CON HN21 N2 HN22 107.512 3.00 +CON HN21 N2 HN23 107.512 3.00 +CON HN22 N2 HN23 107.512 3.00 +CON HN31 N3 HN32 107.512 3.00 +CON HN31 N3 HN33 107.512 3.00 +CON HN32 N3 HN33 107.512 3.00 +CON HN41 N4 HN42 107.512 3.00 +CON HN41 N4 HN43 107.512 3.00 +CON HN42 N4 HN43 107.512 3.00 +CON N3 CO N1 90.06 6.12 +CON N3 CO N4 180.0 9.02 +CON N3 CO N2 90.06 6.12 +CON N1 CO N4 90.06 6.12 +CON N1 CO N2 180.0 9.02 +CON N4 CO N2 90.06 6.12 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -CON chir_01 CO N4 N3 N2 negativ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CON acedrg 311 'dictionary generator' +CON 'acedrg_database' 12 'data source' +CON rdkit 2019.09.1 'Chemoinformatics tool' +CON servalcat 0.4.93 'optimization tool' +CON metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/COY.cif b/c/COY.cif index 183ff0361..92c01c70a 100644 --- a/c/COY.cif +++ b/c/COY.cif @@ -7,229 +7,227 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -COY COY 'CO-(ADENIN-9-YL-PENTYL)-COBALAMIN ' NON-POLYMER 211 106 . +COY COY CO-(ADENIN-9-YL-PENTYL)-COBALAMIN NON-POLYMER 207 105 . data_comp_COY loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -COY O5 O OP -0.500 9.292 -1.882 -2.210 -COY P P P 0.000 8.597 -0.894 -1.350 -COY O4 O OP -0.500 7.318 -1.470 -0.869 -COY O2 O O2 0.000 9.530 -0.531 -0.088 -COY C3R C CH1 0.000 9.855 -1.766 0.554 -COY H3R H H 0.000 9.380 -2.608 0.031 -COY C4R C CH1 0.000 9.421 -1.735 2.036 -COY H4R H H 0.000 9.358 -0.698 2.394 -COY C5R C CH2 0.000 8.077 -2.443 2.220 -COY H5R1 H H 0.000 8.175 -3.491 1.930 -COY H5R2 H H 0.000 7.324 -1.962 1.593 -COY O8R O OH1 0.000 7.680 -2.362 3.591 -COY HOR8 H H 0.000 6.831 -2.810 3.707 -COY O6R O O2 0.000 10.466 -2.447 2.739 -COY C1R C CH1 0.000 11.701 -2.021 2.123 -COY H1R H H 0.000 12.498 -2.752 2.318 -COY N1B N NR5 0.000 12.090 -0.699 2.617 -COY C8B C CR56 0.000 13.327 -0.103 2.472 -COY C7B C CR16 0.000 14.517 -0.480 1.865 -COY H7B H H 0.000 14.596 -1.442 1.373 -COY C6B C CR6 0.000 15.598 0.375 1.891 -COY C6M C CH3 0.000 16.893 -0.035 1.238 -COY HM63 H H 0.000 16.689 -0.678 0.421 -COY HM62 H H 0.000 17.402 0.826 0.890 -COY HM61 H H 0.000 17.499 -0.542 1.943 -COY C5B C CR6 0.000 15.503 1.610 2.515 -COY C5M C CH3 0.000 16.696 2.531 2.534 -COY HM53 H H 0.000 17.282 2.367 1.667 -COY HM52 H H 0.000 16.365 3.537 2.552 -COY HM51 H H 0.000 17.279 2.336 3.396 -COY C4B C CR16 0.000 14.338 2.001 3.114 -COY H4B H H 0.000 14.275 2.967 3.599 -COY C9B C CR56 0.000 13.229 1.151 3.099 -COY N3B N NRD5 0.000 11.968 1.249 3.592 -COY C2B C CR15 0.000 11.303 0.168 3.310 -COY H2B H H 0.000 10.272 -0.016 3.587 -COY C2R C CH1 0.000 11.387 -1.959 0.611 -COY H2R H H 0.000 11.675 -2.899 0.119 -COY O7R O OH1 0.000 12.054 -0.852 0.004 -COY HOR7 H H 0.000 13.010 -0.989 0.049 -COY O3 O O2 0.000 8.299 0.441 -2.198 -COY C2P C CH1 0.000 7.555 0.041 -3.351 -COY H2P H H 0.000 7.274 -1.017 -3.256 -COY C3P C CH3 0.000 8.413 0.229 -4.603 -COY H3P3 H H 0.000 8.686 1.249 -4.696 -COY H3P2 H H 0.000 9.288 -0.364 -4.525 -COY H3P1 H H 0.000 7.862 -0.067 -5.458 -COY C1P C CH2 0.000 6.291 0.896 -3.464 -COY H1P1 H H 0.000 5.775 0.661 -4.397 -COY H1P2 H H 0.000 6.566 1.953 -3.458 -COY N59 N NH1 0.000 5.407 0.613 -2.331 -COY H59 H H 0.000 5.712 -0.008 -1.595 -COY C57 C C 0.000 4.186 1.181 -2.271 -COY O58 O O 0.000 3.820 1.926 -3.156 -COY C56 C CH2 0.000 3.276 0.891 -1.106 -COY H561 H H 0.000 3.761 1.206 -0.180 -COY H562 H H 0.000 3.072 -0.181 -1.063 -COY C55 C CH2 0.000 1.962 1.655 -1.281 -COY H551 H H 0.000 1.521 1.402 -2.247 -COY H552 H H 0.000 2.158 2.729 -1.242 -COY C17 C CT 0.000 1.000 1.272 -0.166 -COY C54 C CH3 0.000 1.539 1.677 1.202 -COY H543 H H 0.000 0.888 1.321 1.958 -COY H542 H H 0.000 2.502 1.259 1.340 -COY H541 H H 0.000 1.601 2.733 1.259 -COY C18 C CH1 0.000 0.792 -0.266 -0.160 -COY H18 H H 0.000 1.149 -0.722 -1.094 -COY C60 C CH2 0.000 1.532 -0.840 1.063 -COY H601 H H 0.000 1.072 -0.460 1.978 -COY H602 H H 0.000 2.580 -0.535 1.030 -COY C61 C C 0.000 1.444 -2.345 1.042 -COY N62 N NH2 0.000 1.940 -3.063 2.070 -COY H622 H H 0.000 2.372 -2.596 2.858 -COY H621 H H 0.000 1.884 -4.075 2.061 -COY O63 O O 0.000 0.927 -2.909 0.102 -COY C19 C CH1 0.000 -0.730 -0.480 0.025 -COY H119 H H 0.000 -0.924 -1.155 0.870 -COY C1 C CT 0.000 -1.419 -0.975 -1.212 -COY C20 C CH3 0.000 -0.684 -0.475 -2.479 -COY H203 H H 0.000 -0.634 0.585 -2.470 -COY H202 H H 0.000 0.300 -0.871 -2.502 -COY H201 H H 0.000 -1.208 -0.792 -3.346 -COY N24 N NT -1.000 -1.268 0.891 0.313 -COY CO CO CO 2.000 -2.966 0.999 -0.264 -COY C75 C CH2 0.000 -3.560 0.294 1.389 -COY H751 H H 0.000 -3.184 0.915 2.205 -COY H752 H H 0.000 -3.184 -0.725 1.506 -COY C74 C CH2 0.000 -5.090 0.282 1.418 -COY H741 H H 0.000 -5.467 -0.211 0.519 -COY H742 H H 0.000 -5.461 1.309 1.451 -COY C73 C CH2 0.000 -5.571 -0.476 2.657 -COY H731 H H 0.000 -5.193 0.018 3.554 -COY H732 H H 0.000 -5.198 -1.502 2.623 -COY C72 C CH2 0.000 -7.100 -0.489 2.686 -COY H721 H H 0.000 -7.476 -0.982 1.787 -COY H722 H H 0.000 -7.471 0.537 2.719 -COY C71 C CH2 0.000 -7.581 -1.247 3.925 -COY H711 H H 0.000 -7.203 -0.753 4.822 -COY H712 H H 0.000 -7.208 -2.273 3.891 -COY N9A N NR5 0.000 -9.046 -1.259 3.953 -COY C8A C CR15 0.000 -9.847 -0.381 4.622 -COY H8A H H 0.000 -9.495 0.447 5.225 -COY N7A N NRD5 0.000 -11.097 -0.685 4.428 -COY C4A C CR56 0.000 -9.863 -2.151 3.306 -COY C5A C CR56 0.000 -11.178 -1.773 3.624 -COY N3A N NRD6 0.000 -9.666 -3.208 2.525 -COY C2A C CR16 0.000 -10.686 -3.888 2.047 -COY H2A H H 0.000 -10.491 -4.742 1.411 -COY N1A N NRD6 0.000 -11.939 -3.568 2.314 -COY C6A C CR6 0.000 -12.234 -2.530 3.090 -COY N6A N NH2 0.000 -13.550 -2.202 3.364 -COY H6A2 H H 0.000 -14.310 -2.752 2.975 -COY H6A1 H H 0.000 -13.771 -1.408 3.957 -COY C16 C CH1 0.000 -0.401 1.818 -0.416 -COY H116 H H 0.000 -0.611 1.673 -1.485 -COY C15 C C 0.000 -0.648 3.252 -0.123 -COY C53 C CH3 0.000 0.448 4.285 -0.068 -COY H533 H H 0.000 0.177 5.054 0.609 -COY H532 H H 0.000 1.348 3.830 0.258 -COY H531 H H 0.000 0.593 4.700 -1.032 -COY C14 C C 0.000 -1.903 3.643 0.046 -COY N23 N N 0.000 -3.004 2.782 -0.039 -COY C13 C CH1 0.000 -2.377 5.049 0.358 -COY H13 H H 0.000 -1.738 5.515 1.121 -COY C48 C CH2 0.000 -2.414 5.900 -0.908 -COY H481 H H 0.000 -2.782 6.899 -0.664 -COY H482 H H 0.000 -3.081 5.436 -1.638 -COY C49 C CH2 0.000 -1.005 6.003 -1.495 -COY H491 H H 0.000 -0.678 5.016 -1.829 -COY H492 H H 0.000 -0.319 6.373 -0.730 -COY C50 C C 0.000 -1.016 6.953 -2.665 -COY N52 N NH2 0.000 0.122 7.201 -3.343 -COY H522 H H 0.000 0.988 6.751 -3.070 -COY H521 H H 0.000 0.119 7.839 -4.130 -COY O51 O O 0.000 -2.050 7.494 -2.997 -COY C12 C CT 0.000 -3.813 4.830 0.903 -COY C46 C CH3 0.000 -4.724 5.998 0.574 -COY H463 H H 0.000 -5.697 5.799 0.940 -COY H462 H H 0.000 -4.347 6.876 1.029 -COY H461 H H 0.000 -4.761 6.130 -0.476 -COY C47 C CH3 0.000 -3.804 4.508 2.387 -COY H473 H H 0.000 -4.796 4.341 2.717 -COY H472 H H 0.000 -3.224 3.638 2.555 -COY H471 H H 0.000 -3.385 5.321 2.921 -COY C11 C CH1 0.000 -4.203 3.609 0.100 -COY H111 H H 0.000 -4.337 4.016 -0.912 -COY C10 C C1 0.000 -5.487 2.931 0.351 -COY H10 H H 0.000 -6.250 3.385 0.961 -COY C9 C C 0.000 -5.662 1.757 -0.196 -COY N22 N N 0.000 -4.671 1.044 -0.884 -COY C8 C CH1 0.000 -6.864 0.852 -0.168 -COY H8 H H 0.000 -6.889 0.269 0.763 -COY C41 C CH2 0.000 -8.145 1.668 -0.328 -COY H411 H H 0.000 -8.967 1.005 -0.606 -COY H412 H H 0.000 -8.004 2.418 -1.109 -COY C42 C CH2 0.000 -8.474 2.363 0.995 -COY H421 H H 0.000 -7.668 3.053 1.254 -COY H422 H H 0.000 -8.578 1.614 1.783 -COY C43 C C 0.000 -9.766 3.128 0.852 -COY N45 N NH2 0.000 -10.256 3.823 1.898 -COY H452 H H 0.000 -9.760 3.834 2.781 -COY H451 H H 0.000 -11.123 4.339 1.808 -COY O44 O O 0.000 -10.363 3.117 -0.203 -COY C7 C CT 0.000 -6.672 -0.075 -1.387 -COY C36 C CH3 0.000 -7.847 0.100 -2.348 -COY H363 H H 0.000 -7.705 -0.517 -3.197 -COY H362 H H 0.000 -8.747 -0.173 -1.860 -COY H361 H H 0.000 -7.906 1.112 -2.654 -COY C37 C CH2 0.000 -6.576 -1.519 -0.903 -COY H371 H H 0.000 -5.772 -1.604 -0.168 -COY H372 H H 0.000 -6.363 -2.173 -1.751 -COY C38 C C 0.000 -7.882 -1.924 -0.270 -COY N40 N NH2 0.000 -8.031 -3.166 0.232 -COY H402 H H 0.000 -7.268 -3.831 0.186 -COY H401 H H 0.000 -8.907 -3.443 0.659 -COY O39 O O 0.000 -8.800 -1.133 -0.212 -COY C6 C CH1 0.000 -5.333 0.425 -2.039 -COY H66 H H 0.000 -5.536 1.174 -2.817 -COY C5 C C 0.000 -4.660 -0.801 -2.637 -COY C35 C CH3 0.000 -5.296 -1.504 -3.821 -COY H353 H H 0.000 -6.276 -1.818 -3.565 -COY H352 H H 0.000 -5.346 -0.840 -4.646 -COY H351 H H 0.000 -4.716 -2.350 -4.087 -COY C4 C C 0.000 -3.504 -1.229 -2.206 -COY N21 N N 0.000 -2.768 -0.446 -1.306 -COY C3 C CH1 0.000 -2.795 -2.546 -2.376 -COY H3 H H 0.000 -3.464 -3.356 -2.054 -COY C30 C CH2 0.000 -2.350 -2.810 -3.805 -COY H301 H H 0.000 -1.457 -2.220 -4.023 -COY H302 H H 0.000 -3.149 -2.526 -4.493 -COY C31 C CH2 0.000 -2.034 -4.297 -3.974 -COY H311 H H 0.000 -2.906 -4.889 -3.687 -COY H312 H H 0.000 -1.189 -4.564 -3.336 -COY C32 C C 0.000 -1.687 -4.576 -5.414 -COY N33 N NH2 0.000 -1.370 -5.828 -5.800 -COY H332 H H 0.000 -1.364 -6.584 -5.126 -COY H331 H H 0.000 -1.136 -6.021 -6.767 -COY O34 O O 0.000 -1.692 -3.675 -6.225 -COY C2 C CT 0.000 -1.583 -2.475 -1.405 -COY C25 C CH3 0.000 -0.336 -3.063 -2.050 -COY H253 H H 0.000 0.524 -2.596 -1.645 -COY H252 H H 0.000 -0.297 -4.104 -1.858 -COY H251 H H 0.000 -0.368 -2.898 -3.095 -COY C26 C CH2 0.000 -1.913 -3.176 -0.097 -COY H261 H H 0.000 -2.787 -2.705 0.357 -COY H262 H H 0.000 -1.063 -3.095 0.584 -COY C27 C C 0.000 -2.206 -4.630 -0.367 -COY O28 O O 0.000 -2.154 -5.059 -1.500 -COY N29 N NH2 0.000 -2.526 -5.453 0.651 -COY H292 H H 0.000 -2.571 -5.099 1.599 -COY H291 H H 0.000 -2.724 -6.431 0.475 +COY CO CO CO CO 2.00 66.990 -6.094 214.203 +COY N21 N21 N NRD5 -1 68.124 -7.335 215.109 +COY N22 N22 N NRD5 1 66.624 -5.242 215.907 +COY N23 N23 N NRD5 1 65.602 -5.094 213.298 +COY N24 N24 N NRD5 1 67.256 -7.130 212.620 +COY C1 C1 C CT 0 68.389 -8.591 214.356 +COY C20 C20 C CH3 0 67.099 -9.386 214.613 +COY C2 C2 C CT 0 69.781 -9.062 215.083 +COY C25 C25 C CH3 0 69.975 -10.595 215.051 +COY C26 C26 C CH2 0 71.100 -8.416 214.496 +COY C27 C27 C C 0 72.452 -8.758 215.118 +COY O28 O28 O O 0 72.893 -8.066 216.043 +COY N29 N29 N NH2 0 73.168 -9.764 214.616 +COY C3 C3 C CH1 0 69.582 -8.456 216.530 +COY C30 C30 C CH2 0 68.953 -9.268 217.709 +COY C31 C31 C CH2 0 69.935 -9.908 218.702 +COY C32 C32 C C 0 69.250 -10.698 219.800 +COY O34 O34 O O 0 69.106 -11.920 219.676 +COY N33 N33 N NH2 0 68.821 -10.044 220.873 +COY C4 C4 C CR5 0 68.767 -7.190 216.243 +COY C5 C5 C C 0 68.622 -6.050 217.051 +COY C35 C35 C CH3 0 69.763 -5.707 218.009 +COY C6 C6 C CR5 0 67.412 -5.294 217.057 +COY C7 C7 C CT 0 66.728 -4.480 218.193 +COY C36 C36 C CH3 0 66.820 -5.195 219.563 +COY C37 C37 C CH2 0 67.302 -3.014 218.307 +COY C38 C38 C C 0 66.946 -2.150 219.511 +COY O39 O39 O O 0 65.768 -1.841 219.722 +COY N40 N40 N NH2 0 67.918 -1.720 220.316 +COY C8 C8 C CH1 0 65.259 -4.359 217.644 +COY C41 C41 C CH2 0 64.181 -5.420 218.008 +COY C42 C42 C CH2 0 62.723 -5.049 217.699 +COY C43 C43 C C 0 61.715 -6.076 218.179 +COY O44 O44 O O 0 61.390 -7.007 217.433 +COY N45 N45 N NH2 0 61.205 -5.942 219.397 +COY C9 C9 C CR5 0 65.585 -4.429 216.161 +COY C10 C10 C C1 0 64.883 -3.780 215.192 +COY C11 C11 C CR5 0 64.960 -4.000 213.834 +COY C12 C12 C CT 0 64.454 -3.043 212.753 +COY C46 C46 C CH3 0 65.604 -2.120 212.289 +COY C47 C47 C CH3 0 63.278 -2.133 213.191 +COY C13 C13 C CH1 0 64.102 -4.146 211.715 +COY C48 C48 C CH2 0 62.706 -4.834 211.625 +COY C49 C49 C CH2 0 62.014 -5.498 212.828 +COY C50 C50 C C 0 60.523 -5.225 212.919 +COY O51 O51 O O 0 59.744 -5.875 212.214 +COY N52 N52 N NH2 0 60.090 -4.291 213.758 +COY C14 C14 C CR5 0 65.227 -5.176 211.953 +COY C15 C15 C C 0 65.839 -6.076 211.005 +COY C53 C53 C CH3 0 65.408 -5.976 209.537 +COY C16 C16 C CR5 0 66.851 -7.050 211.363 +COY C17 C17 C CT 0 67.669 -8.079 210.521 +COY C54 C54 C CH3 0 68.789 -7.278 209.786 +COY C55 C55 C CH2 0 66.912 -8.936 209.453 +COY C56 C56 C CH2 0 65.579 -9.602 209.844 +COY C57 C57 C C 0 64.734 -9.967 208.641 +COY O58 O58 O O 0 64.043 -9.089 208.102 +COY N59 N59 N NH1 0 64.761 -11.238 208.200 +COY C18 C18 C CH1 0 68.213 -9.022 211.670 +COY C60 C60 C CH2 0 69.387 -9.993 211.352 +COY C61 C61 C C 0 69.049 -11.482 211.313 +COY O63 O63 O O 0 68.006 -11.882 210.783 +COY N62 N62 N NH2 0 69.937 -12.335 211.824 +COY C19 C19 C CH1 0 68.380 -8.081 212.893 +COY C1P C1P C CH2 0 64.018 -11.757 207.057 +COY C2P C2P C CH1 0 62.568 -12.110 207.370 +COY C3P C3P C CH3 0 61.793 -12.694 206.209 +COY O3 O3 O O2 0 62.580 -13.076 208.458 +COY O4 O4 O O 0 61.802 -14.186 210.545 +COY O5 O5 O OP -1 60.180 -12.731 209.207 +COY P P P P 0 61.571 -12.993 209.682 +COY O2 O2 O O2 0 62.137 -11.689 210.437 +COY C3R C3R C CH1 0 61.515 -11.186 211.616 +COY C2R C2R C CH1 0 62.423 -11.234 212.856 +COY O7R O7R O OH1 0 63.784 -10.998 212.545 +COY C1R C1R C CH1 0 61.799 -10.138 213.713 +COY O6R O6R O O2 0 61.336 -9.143 212.794 +COY C4R C4R C CH1 0 61.247 -9.684 211.457 +COY C5R C5R C CH2 0 59.913 -9.291 210.856 +COY O8R O8R O OH1 0 58.814 -9.609 211.696 +COY N1B N1B N NR5 0 62.692 -9.520 214.686 +COY C8B C8B C CR56 0 62.897 -9.926 215.993 +COY C2B C2B C CR15 0 63.481 -8.434 214.498 +COY N3B N3B N NRD5 0 64.168 -8.098 215.562 +COY C9B C9B C CR56 0 63.826 -9.033 216.535 +COY C4B C4B C CR16 0 64.252 -9.172 217.855 +COY C5B C5B C CR6 0 63.749 -10.197 218.633 +COY C5M C5M C CH3 0 64.238 -10.323 220.065 +COY C6B C6B C CR6 0 62.803 -11.113 218.078 +COY C6M C6M C CH3 0 62.230 -12.252 218.893 +COY C7B C7B C CR16 0 62.382 -10.965 216.761 +COY C71 C71 C CH2 0 68.982 -0.024 214.456 +COY C72 C72 C CH2 0 69.980 -1.196 214.384 +COY C73 C73 C CH2 0 69.545 -2.453 213.629 +COY C74 C74 C CH2 0 68.588 -3.419 214.332 +COY C75 C75 C CH2 -1 68.430 -4.777 213.670 +COY N6A N6A N NH2 0 66.246 2.567 209.728 +COY C6A C6A C CR6 0 66.300 2.082 210.969 +COY C5A C5A C CR56 0 67.459 1.521 211.538 +COY N7A N7A N NRD5 0 68.740 1.323 211.043 +COY C8A C8A C CR15 0 69.378 0.765 212.046 +COY N9A N9A N NR5 0 68.604 0.562 213.161 +COY C4A C4A C CR56 0 67.365 1.060 212.839 +COY N3A N3A N NRD6 0 66.272 1.094 213.625 +COY C2A C2A C CR16 0 65.245 1.643 212.985 +COY N1A N1A N NRD6 0 65.186 2.129 211.740 +COY H201 H201 H H 0 67.165 -10.272 214.209 +COY H202 H202 H H 0 66.335 -8.925 214.230 +COY H203 H203 H H 0 66.947 -9.485 215.566 +COY H251 H251 H H 0 70.702 -10.851 215.647 +COY H252 H252 H H 0 70.190 -10.882 214.147 +COY H253 H253 H H 0 69.164 -11.048 215.340 +COY H261 H261 H H 0 71.002 -7.430 214.523 +COY H262 H262 H H 0 71.162 -8.660 213.540 +COY H291 H291 H H 0 73.954 -9.971 214.974 +COY H292 H292 H H 0 72.867 -10.235 213.923 +COY H3 H3 H H 0 70.457 -8.137 216.837 +COY H301 H301 H H 0 68.384 -9.979 217.343 +COY H302 H302 H H 0 68.363 -8.668 218.221 +COY H311 H311 H H 0 70.470 -9.210 219.107 +COY H312 H312 H H 0 70.531 -10.498 218.218 +COY H331 H331 H H 0 68.419 -10.494 221.523 +COY H332 H332 H H 0 68.927 -9.165 220.958 +COY H351 H351 H H 0 70.613 -5.825 217.557 +COY H352 H352 H H 0 69.723 -6.293 218.781 +COY H353 H353 H H 0 69.688 -4.788 218.301 +COY H361 H361 H H 0 67.701 -5.052 219.956 +COY H362 H362 H H 0 66.681 -6.154 219.442 +COY H363 H363 H H 0 66.142 -4.843 220.173 +COY H371 H371 H H 0 67.044 -2.519 217.514 +COY H372 H372 H H 0 68.266 -3.080 218.274 +COY H401 H401 H H 0 67.720 -1.218 221.020 +COY H402 H402 H H 0 68.769 -1.927 220.157 +COY H8 H8 H H 0 64.889 -3.459 217.840 +COY H411 H411 H H 0 64.232 -5.613 218.969 +COY H412 H412 H H 0 64.394 -6.252 217.534 +COY H421 H421 H H 0 62.624 -4.942 216.743 +COY H422 H422 H H 0 62.521 -4.197 218.114 +COY H451 H451 H H 0 60.612 -6.536 219.686 +COY H452 H452 H H 0 61.441 -5.274 219.935 +COY H10 H10 H H 0 64.292 -3.116 215.502 +COY H461 H461 H H 0 65.317 -1.593 211.516 +COY H462 H462 H H 0 66.383 -2.654 212.040 +COY H463 H463 H H 0 65.856 -1.518 213.015 +COY H471 H471 H H 0 63.600 -1.442 213.805 +COY H472 H472 H H 0 62.603 -2.663 213.647 +COY H473 H473 H H 0 62.878 -1.709 212.406 +COY H13 H13 H H 0 64.267 -3.754 210.819 +COY H481 H481 H H 0 62.776 -5.527 210.932 +COY H482 H482 H H 0 62.081 -4.161 211.268 +COY H491 H491 H H 0 62.436 -5.199 213.645 +COY H492 H492 H H 0 62.143 -6.452 212.763 +COY H521 H521 H H 0 59.219 -4.125 213.808 +COY H522 H522 H H 0 60.643 -3.827 214.277 +COY H531 H531 H H 0 64.995 -5.121 209.354 +COY H532 H532 H H 0 64.774 -6.683 209.342 +COY H533 H533 H H 0 66.179 -6.070 208.960 +COY H541 H541 H H 0 68.386 -6.631 209.181 +COY H542 H542 H H 0 69.353 -7.882 209.267 +COY H543 H543 H H 0 69.341 -6.801 210.434 +COY H551 H551 H H 0 67.510 -9.647 209.146 +COY H552 H552 H H 0 66.738 -8.374 208.672 +COY H561 H561 H H 0 65.074 -9.001 210.407 +COY H562 H562 H H 0 65.761 -10.400 210.361 +COY H59 H59 H H 0 65.273 -11.803 208.633 +COY H18 H18 H H 0 67.452 -9.599 211.942 +COY H601 H601 H H 0 70.089 -9.859 212.009 +COY H602 H602 H H 0 69.770 -9.763 210.490 +COY H621 H621 H H 0 69.759 -13.205 211.834 +COY H622 H622 H H 0 70.717 -12.050 212.142 +COY H H H H 0 69.223 -7.596 212.756 +COY H1P1 H1P1 H H 0 64.479 -12.564 206.726 +COY H1P2 H1P2 H H 0 64.035 -11.083 206.336 +COY H2P H2P H H 0 62.126 -11.271 207.669 +COY H3P1 H3P1 H H 0 60.883 -12.888 206.492 +COY H3P2 H3P2 H H 0 62.220 -13.516 205.911 +COY H3P3 H3P3 H H 0 61.773 -12.056 205.475 +COY H3R H3R H H 0 60.678 -11.680 211.802 +COY H2R H2R H H 0 62.316 -12.111 213.304 +COY HOR7 HOR7 H H 0 64.270 -11.152 213.214 +COY H1R H1R H H 0 61.014 -10.512 214.196 +COY H4R H4R H H 0 61.968 -9.288 210.904 +COY H5R1 H5R1 H H 0 59.799 -9.739 209.993 +COY H5R2 H5R2 H H 0 59.917 -8.327 210.686 +COY HOR8 HOR8 H H 0 58.098 -9.368 211.316 +COY H2B H2B H H 0 63.525 -7.979 213.682 +COY H4B H4B H H 0 64.878 -8.566 218.216 +COY HM51 HM51 H H 0 63.483 -10.298 220.677 +COY HM52 HM52 H H 0 64.838 -9.588 220.281 +COY HM53 HM53 H H 0 64.718 -11.161 220.176 +COY HM61 HM61 H H 0 61.564 -12.734 218.375 +COY HM62 HM62 H H 0 61.804 -11.904 219.695 +COY HM63 HM63 H H 0 62.940 -12.868 219.143 +COY H7B H7B H H 0 61.750 -11.577 216.392 +COY H711 H711 H H 0 69.371 0.682 215.013 +COY H712 H712 H H 0 68.172 -0.336 214.908 +COY H721 H721 H H 0 70.205 -1.452 215.306 +COY H722 H722 H H 0 70.805 -0.862 213.969 +COY H731 H731 H H 0 70.353 -2.957 213.385 +COY H732 H732 H H 0 69.113 -2.183 212.789 +COY H741 H741 H H 0 67.714 -2.978 214.382 +COY H742 H742 H H 0 68.914 -3.545 215.249 +COY H751 H751 H H 0 68.232 -4.648 212.755 +COY H752 H752 H H 0 69.255 -5.233 213.740 +COY H6A1 H6A1 H H 0 65.495 2.908 209.417 +COY H6A2 H6A2 H H 0 66.962 2.546 209.216 +COY H8A H8A H H 0 70.288 0.509 211.998 +COY H2A H2A H H 0 64.441 1.699 213.480 loop_ _chem_comp_tree.comp_id @@ -237,463 +235,673 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -COY O5 n/a P START -COY P O5 O3 . -COY O4 P . . -COY O2 P C3R . -COY C3R O2 C4R . -COY H3R C3R . . -COY C4R C3R O6R . -COY H4R C4R . . -COY C5R C4R O8R . -COY H5R1 C5R . . -COY H5R2 C5R . . -COY O8R C5R HOR8 . -COY HOR8 O8R . . -COY O6R C4R C1R . -COY C1R O6R C2R . -COY H1R C1R . . -COY N1B C1R C8B . -COY C8B N1B C7B . -COY C7B C8B C6B . -COY H7B C7B . . -COY C6B C7B C5B . -COY C6M C6B HM61 . -COY HM63 C6M . . -COY HM62 C6M . . -COY HM61 C6M . . -COY C5B C6B C4B . -COY C5M C5B HM51 . -COY HM53 C5M . . -COY HM52 C5M . . -COY HM51 C5M . . -COY C4B C5B C9B . -COY H4B C4B . . -COY C9B C4B N3B . -COY N3B C9B C2B . -COY C2B N3B H2B . -COY H2B C2B . . -COY C2R C1R O7R . -COY H2R C2R . . -COY O7R C2R HOR7 . -COY HOR7 O7R . . -COY O3 P C2P . -COY C2P O3 C1P . -COY H2P C2P . . -COY C3P C2P H3P1 . -COY H3P3 C3P . . -COY H3P2 C3P . . -COY H3P1 C3P . . -COY C1P C2P N59 . -COY H1P1 C1P . . -COY H1P2 C1P . . -COY N59 C1P C57 . -COY H59 N59 . . -COY C57 N59 C56 . -COY O58 C57 . . -COY C56 C57 C55 . -COY H561 C56 . . -COY H562 C56 . . -COY C55 C56 C17 . -COY H551 C55 . . -COY H552 C55 . . -COY C17 C55 C16 . -COY C54 C17 H541 . -COY H543 C54 . . -COY H542 C54 . . -COY H541 C54 . . -COY C18 C17 C19 . -COY H18 C18 . . -COY C60 C18 C61 . -COY H601 C60 . . -COY H602 C60 . . -COY C61 C60 O63 . -COY N62 C61 H621 . -COY H622 N62 . . -COY H621 N62 . . -COY O63 C61 . . -COY C19 C18 N24 . -COY H119 C19 . . -COY C1 C19 C20 . -COY C20 C1 H201 . -COY H203 C20 . . -COY H202 C20 . . -COY H201 C20 . . -COY N24 C19 CO . -COY CO N24 C75 . -COY C75 CO C74 . -COY H751 C75 . . -COY H752 C75 . . -COY C74 C75 C73 . -COY H741 C74 . . -COY H742 C74 . . -COY C73 C74 C72 . -COY H731 C73 . . -COY H732 C73 . . -COY C72 C73 C71 . -COY H721 C72 . . -COY H722 C72 . . -COY C71 C72 N9A . -COY H711 C71 . . -COY H712 C71 . . -COY N9A C71 C4A . -COY C8A N9A N7A . -COY H8A C8A . . -COY N7A C8A . . -COY C4A N9A N3A . -COY C5A C4A . . -COY N3A C4A C2A . -COY C2A N3A N1A . -COY H2A C2A . . -COY N1A C2A C6A . -COY C6A N1A N6A . -COY N6A C6A H6A1 . -COY H6A2 N6A . . -COY H6A1 N6A . . -COY C16 C17 C15 . -COY H116 C16 . . -COY C15 C16 C14 . -COY C53 C15 H531 . -COY H533 C53 . . -COY H532 C53 . . -COY H531 C53 . . -COY C14 C15 C13 . -COY N23 C14 . . -COY C13 C14 C12 . -COY H13 C13 . . -COY C48 C13 C49 . -COY H481 C48 . . -COY H482 C48 . . -COY C49 C48 C50 . -COY H491 C49 . . -COY H492 C49 . . -COY C50 C49 O51 . -COY N52 C50 H521 . -COY H522 N52 . . -COY H521 N52 . . -COY O51 C50 . . -COY C12 C13 C11 . -COY C46 C12 H461 . -COY H463 C46 . . -COY H462 C46 . . -COY H461 C46 . . -COY C47 C12 H471 . -COY H473 C47 . . -COY H472 C47 . . -COY H471 C47 . . -COY C11 C12 C10 . -COY H111 C11 . . -COY C10 C11 C9 . -COY H10 C10 . . -COY C9 C10 C8 . -COY N22 C9 . . -COY C8 C9 C7 . -COY H8 C8 . . -COY C41 C8 C42 . -COY H411 C41 . . -COY H412 C41 . . -COY C42 C41 C43 . -COY H421 C42 . . -COY H422 C42 . . -COY C43 C42 O44 . -COY N45 C43 H451 . -COY H452 N45 . . -COY H451 N45 . . -COY O44 C43 . . -COY C7 C8 C6 . -COY C36 C7 H361 . -COY H363 C36 . . -COY H362 C36 . . -COY H361 C36 . . -COY C37 C7 C38 . -COY H371 C37 . . -COY H372 C37 . . -COY C38 C37 O39 . -COY N40 C38 H401 . -COY H402 N40 . . -COY H401 N40 . . -COY O39 C38 . . -COY C6 C7 C5 . -COY H66 C6 . . -COY C5 C6 C4 . -COY C35 C5 H351 . -COY H353 C35 . . -COY H352 C35 . . -COY H351 C35 . . -COY C4 C5 C3 . -COY N21 C4 . . -COY C3 C4 C2 . -COY H3 C3 . . -COY C30 C3 C31 . -COY H301 C30 . . -COY H302 C30 . . -COY C31 C30 C32 . -COY H311 C31 . . -COY H312 C31 . . -COY C32 C31 O34 . -COY N33 C32 H331 . -COY H332 N33 . . -COY H331 N33 . . -COY O34 C32 . . -COY C2 C3 C26 . -COY C25 C2 H251 . -COY H253 C25 . . -COY H252 C25 . . -COY H251 C25 . . -COY C26 C2 C27 . -COY H261 C26 . . -COY H262 C26 . . -COY C27 C26 N29 . -COY O28 C27 . . -COY N29 C27 H291 . -COY H292 N29 . . -COY H291 N29 . END -COY CO N21 . ADD -COY CO N22 . ADD -COY CO N23 . ADD -COY N21 C1 . ADD -COY N22 C6 . ADD -COY N23 C11 . ADD -COY N24 C16 . ADD -COY C1 C2 . ADD -COY C3R C2R . ADD -COY N1B C2B . ADD -COY C8B C9B . ADD -COY C6A C5A . ADD -COY C5A N7A . ADD +COY O5 n/a P START +COY P O5 O3 . +COY O4 P . . +COY O2 P C3R . +COY C3R O2 C4R . +COY H3R C3R . . +COY C4R C3R O6R . +COY H4R C4R . . +COY C5R C4R O8R . +COY H5R1 C5R . . +COY H5R2 C5R . . +COY O8R C5R HOR8 . +COY HOR8 O8R . . +COY O6R C4R C1R . +COY C1R O6R C2R . +COY H1R C1R . . +COY N1B C1R C8B . +COY C8B N1B C7B . +COY C7B C8B C6B . +COY H7B C7B . . +COY C6B C7B C5B . +COY C6M C6B HM61 . +COY HM63 C6M . . +COY HM62 C6M . . +COY HM61 C6M . . +COY C5B C6B C4B . +COY C5M C5B HM51 . +COY HM53 C5M . . +COY HM52 C5M . . +COY HM51 C5M . . +COY C4B C5B C9B . +COY H4B C4B . . +COY C9B C4B N3B . +COY N3B C9B C2B . +COY C2B N3B H2B . +COY H2B C2B . . +COY C2R C1R O7R . +COY H2R C2R . . +COY O7R C2R HOR7 . +COY HOR7 O7R . . +COY O3 P C2P . +COY C2P O3 C1P . +COY H2P C2P . . +COY C3P C2P H3P1 . +COY H3P3 C3P . . +COY H3P2 C3P . . +COY H3P1 C3P . . +COY C1P C2P N59 . +COY H1P1 C1P . . +COY H1P2 C1P . . +COY N59 C1P C57 . +COY H59 N59 . . +COY C57 N59 C56 . +COY O58 C57 . . +COY C56 C57 C55 . +COY H561 C56 . . +COY H562 C56 . . +COY C55 C56 C17 . +COY H551 C55 . . +COY H552 C55 . . +COY C17 C55 C16 . +COY C54 C17 H541 . +COY H543 C54 . . +COY H542 C54 . . +COY H541 C54 . . +COY C18 C17 C19 . +COY H18 C18 . . +COY C60 C18 C61 . +COY H601 C60 . . +COY H602 C60 . . +COY C61 C60 O63 . +COY N62 C61 H621 . +COY H622 N62 . . +COY H621 N62 . . +COY O63 C61 . . +COY C19 C18 N24 . +COY H119 C19 . . +COY C1 C19 C20 . +COY C20 C1 H201 . +COY H203 C20 . . +COY H202 C20 . . +COY H201 C20 . . +COY N24 C19 CO . +COY CO N24 C75 . +COY C75 CO C74 . +COY H751 C75 . . +COY H752 C75 . . +COY C74 C75 C73 . +COY H741 C74 . . +COY H742 C74 . . +COY C73 C74 C72 . +COY H731 C73 . . +COY H732 C73 . . +COY C72 C73 C71 . +COY H721 C72 . . +COY H722 C72 . . +COY C71 C72 N9A . +COY H711 C71 . . +COY H712 C71 . . +COY N9A C71 C4A . +COY C8A N9A N7A . +COY H8A C8A . . +COY N7A C8A . . +COY C4A N9A N3A . +COY C5A C4A . . +COY N3A C4A C2A . +COY C2A N3A N1A . +COY H2A C2A . . +COY N1A C2A C6A . +COY C6A N1A N6A . +COY N6A C6A H6A1 . +COY H6A2 N6A . . +COY H6A1 N6A . . +COY C16 C17 C15 . +COY H116 C16 . . +COY C15 C16 C14 . +COY C53 C15 H531 . +COY H533 C53 . . +COY H532 C53 . . +COY H531 C53 . . +COY C14 C15 C13 . +COY N23 C14 . . +COY C13 C14 C12 . +COY H13 C13 . . +COY C48 C13 C49 . +COY H481 C48 . . +COY H482 C48 . . +COY C49 C48 C50 . +COY H491 C49 . . +COY H492 C49 . . +COY C50 C49 O51 . +COY N52 C50 H521 . +COY H522 N52 . . +COY H521 N52 . . +COY O51 C50 . . +COY C12 C13 C11 . +COY C46 C12 H461 . +COY H463 C46 . . +COY H462 C46 . . +COY H461 C46 . . +COY C47 C12 H471 . +COY H473 C47 . . +COY H472 C47 . . +COY H471 C47 . . +COY C11 C12 C10 . +COY H111 C11 . . +COY C10 C11 C9 . +COY H10 C10 . . +COY C9 C10 C8 . +COY N22 C9 . . +COY C8 C9 C7 . +COY H8 C8 . . +COY C41 C8 C42 . +COY H411 C41 . . +COY H412 C41 . . +COY C42 C41 C43 . +COY H421 C42 . . +COY H422 C42 . . +COY C43 C42 O44 . +COY N45 C43 H451 . +COY H452 N45 . . +COY H451 N45 . . +COY O44 C43 . . +COY C7 C8 C6 . +COY C36 C7 H361 . +COY H363 C36 . . +COY H362 C36 . . +COY H361 C36 . . +COY C37 C7 C38 . +COY H371 C37 . . +COY H372 C37 . . +COY C38 C37 O39 . +COY N40 C38 H401 . +COY H402 N40 . . +COY H401 N40 . . +COY O39 C38 . . +COY C6 C7 C5 . +COY H66 C6 . . +COY C5 C6 C4 . +COY C35 C5 H351 . +COY H353 C35 . . +COY H352 C35 . . +COY H351 C35 . . +COY C4 C5 C3 . +COY N21 C4 . . +COY C3 C4 C2 . +COY H3 C3 . . +COY C30 C3 C31 . +COY H301 C30 . . +COY H302 C30 . . +COY C31 C30 C32 . +COY H311 C31 . . +COY H312 C31 . . +COY C32 C31 O34 . +COY N33 C32 H331 . +COY H332 N33 . . +COY H331 N33 . . +COY O34 C32 . . +COY C2 C3 C26 . +COY C25 C2 H251 . +COY H253 C25 . . +COY H252 C25 . . +COY H251 C25 . . +COY C26 C2 C27 . +COY H261 C26 . . +COY H262 C26 . . +COY C27 C26 N29 . +COY O28 C27 . . +COY N29 C27 H291 . +COY H292 N29 . . +COY H291 N29 . END +COY CO N21 . ADD +COY CO N22 . ADD +COY CO N23 . ADD +COY N21 C1 . ADD +COY N22 C6 . ADD +COY N23 C11 . ADD +COY N24 C16 . ADD +COY C1 C2 . ADD +COY C3R C2R . ADD +COY N1B C2B . ADD +COY C8B C9B . ADD +COY C6A C5A . ADD +COY C5A N7A . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +COY N21 N[5](C[5]C[5]2C)(C[5]C[5]C){1|N<2>,2|H<1>,4|C<4>} +COY N22 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +COY N23 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +COY N24 N[5](C[5]C[5]2H)(C[5]C[5]C){1|H<1>,1|N<2>,5|C<4>} +COY C1 C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5])(CH3){2|C<3>,2|H<1>,3|C<4>} +COY C20 C(C[5]C[5]2N[5])(H)3 +COY C2 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +COY C25 C(C[5]C[5]2C)(H)3 +COY C26 C(C[5]C[5]2C)(CNO)(H)2 +COY C27 C(CC[5]HH)(NHH)(O) +COY O28 O(CCN) +COY N29 N(CCO)(H)2 +COY C3 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){2|C<4>} +COY C30 C(C[5]C[5]2H)(CCHH)(H)2 +COY C31 C(CC[5]HH)(CNO)(H)2 +COY C32 C(CCHH)(NHH)(O) +COY O34 O(CCN) +COY N33 N(CCO)(H)2 +COY C4 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){4|C<4>} +COY C5 C(C[5]C[5]N[5])2(CH3) +COY C35 C(CC[5]2)(H)3 +COY C6 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){1|C<3>,1|C<4>,1|H<1>} +COY C7 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +COY C36 C(C[5]C[5]2C)(H)3 +COY C37 C(C[5]C[5]2C)(CNO)(H)2 +COY C38 C(CC[5]HH)(NHH)(O) +COY O39 O(CCN) +COY N40 N(CCO)(H)2 +COY C8 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +COY C41 C(C[5]C[5]2H)(CCHH)(H)2 +COY C42 C(CC[5]HH)(CNO)(H)2 +COY C43 C(CCHH)(NHH)(O) +COY O44 O(CCN) +COY N45 N(CCO)(H)2 +COY C9 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]H){1|C<3>,2|C<4>} +COY C10 C(C[5]C[5]N[5])2(H) +COY C11 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>,1|H<1>} +COY C12 C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)2{1|C<3>} +COY C46 C(C[5]C[5]2C)(H)3 +COY C47 C(C[5]C[5]2C)(H)3 +COY C13 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +COY C48 C(C[5]C[5]2H)(CCHH)(H)2 +COY C49 C(CC[5]HH)(CNO)(H)2 +COY C50 C(CCHH)(NHH)(O) +COY O51 O(CCN) +COY N52 N(CCO)(H)2 +COY C14 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){1|C<3>,2|C<4>} +COY C15 C(C[5]C[5]N[5])2(CH3) +COY C53 C(CC[5]2)(H)3 +COY C16 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){2|C<4>,2|H<1>} +COY C17 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<4>,1|H<1>} +COY C54 C(C[5]C[5]2C)(H)3 +COY C55 C(C[5]C[5]2C)(CCHH)(H)2 +COY C56 C(CC[5]HH)(CNO)(H)2 +COY C57 C(CCHH)(NCH)(O) +COY O58 O(CCN) +COY N59 N(CCHH)(CCO)(H) +COY C18 C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H){1|C<3>,1|N<2>,2|C<4>} +COY C60 C(C[5]C[5]2H)(CNO)(H)2 +COY C61 C(CC[5]HH)(NHH)(O) +COY O63 O(CCN) +COY N62 N(CCO)(H)2 +COY C19 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(N[5]C[5])(H){2|C<3>,5|C<4>} +COY C1P C(CCHO)(NCH)(H)2 +COY C2P C(CHHN)(CH3)(OP)(H) +COY C3P C(CCHO)(H)3 +COY O3 O(CCCH)(PO3) +COY O4 O(PO3) +COY O5 O(PO3) +COY P P(OC[5])(OC)(O)2 +COY O2 O(C[5]C[5]2H)(PO3) +COY C3R C[5](C[5]C[5]HO)(C[5]O[5]CH)(OP)(H){1|H<1>,1|N<3>} +COY C2R C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +COY O7R O(C[5]C[5]2H)(H) +COY C1R C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>,3|H<1>} +COY O6R O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +COY C4R C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +COY C5R C(C[5]C[5]O[5]H)(OH)(H)2 +COY O8R O(CC[5]HH)(H) +COY N1B N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|O<2>,2|C<3>,2|C<4>,2|H<1>} +COY C8B C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]H){1|C<3>,1|O<2>,2|C<4>,3|H<1>} +COY C2B C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>} +COY N3B N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>} +COY C9B C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,2|C<4>,2|H<1>} +COY C4B C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|C<4>,1|N<3>,2|C<3>} +COY C5B C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(CH3){1|C<3>,1|H<1>,1|N<2>} +COY C5M C(C[6a]C[6a]2)(H)3 +COY C6B C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(CH3){1|C<3>,1|H<1>,1|N<3>} +COY C6M C(C[6a]C[6a]2)(H)3 +COY C7B C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|C<4>} +COY C71 C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2 +COY C72 C(CN[5a]HH)(CCHH)(H)2 +COY C73 C(CCHH)2(H)2 +COY C74 C(CCHH)(CHH)(H)2 +COY C75 C(CCHH)(H)2 +COY N6A N(C[6a]C[5a,6a]N[6a])(H)2 +COY C6A C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +COY C5A C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +COY N7A N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +COY C8A C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>} +COY N9A N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH){2|C<3>} +COY C4A C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|N<2>,1|N<3>,2|H<1>} +COY N3A N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +COY C2A C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +COY N1A N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +COY H201 H(CC[5]HH) +COY H202 H(CC[5]HH) +COY H203 H(CC[5]HH) +COY H251 H(CC[5]HH) +COY H252 H(CC[5]HH) +COY H253 H(CC[5]HH) +COY H261 H(CC[5]CH) +COY H262 H(CC[5]CH) +COY H291 H(NCH) +COY H292 H(NCH) +COY H3 H(C[5]C[5]2C) +COY H301 H(CC[5]CH) +COY H302 H(CC[5]CH) +COY H311 H(CCCH) +COY H312 H(CCCH) +COY H331 H(NCH) +COY H332 H(NCH) +COY H351 H(CCHH) +COY H352 H(CCHH) +COY H353 H(CCHH) +COY H361 H(CC[5]HH) +COY H362 H(CC[5]HH) +COY H363 H(CC[5]HH) +COY H371 H(CC[5]CH) +COY H372 H(CC[5]CH) +COY H401 H(NCH) +COY H402 H(NCH) +COY H8 H(C[5]C[5]2C) +COY H411 H(CC[5]CH) +COY H412 H(CC[5]CH) +COY H421 H(CCCH) +COY H422 H(CCCH) +COY H451 H(NCH) +COY H452 H(NCH) +COY H10 H(CC[5]2) +COY H461 H(CC[5]HH) +COY H462 H(CC[5]HH) +COY H463 H(CC[5]HH) +COY H471 H(CC[5]HH) +COY H472 H(CC[5]HH) +COY H473 H(CC[5]HH) +COY H13 H(C[5]C[5]2C) +COY H481 H(CC[5]CH) +COY H482 H(CC[5]CH) +COY H491 H(CCCH) +COY H492 H(CCCH) +COY H521 H(NCH) +COY H522 H(NCH) +COY H531 H(CCHH) +COY H532 H(CCHH) +COY H533 H(CCHH) +COY H541 H(CC[5]HH) +COY H542 H(CC[5]HH) +COY H543 H(CC[5]HH) +COY H551 H(CC[5]CH) +COY H552 H(CC[5]CH) +COY H561 H(CCCH) +COY H562 H(CCCH) +COY H59 H(NCC) +COY H18 H(C[5]C[5]2C) +COY H601 H(CC[5]CH) +COY H602 H(CC[5]CH) +COY H621 H(NCH) +COY H622 H(NCH) +COY H H(C[5]C[5]2N[5]) +COY H1P1 H(CCHN) +COY H1P2 H(CCHN) +COY H2P H(CCCO) +COY H3P1 H(CCHH) +COY H3P2 H(CCHH) +COY H3P3 H(CCHH) +COY H3R H(C[5]C[5]2O) +COY H2R H(C[5]C[5]2O) +COY HOR7 H(OC[5]) +COY H1R H(C[5]N[5a]C[5]O[5]) +COY H4R H(C[5]C[5]O[5]C) +COY H5R1 H(CC[5]HO) +COY H5R2 H(CC[5]HO) +COY HOR8 H(OC) +COY H2B H(C[5a]N[5a]2) +COY H4B H(C[6a]C[5a,6a]C[6a]) +COY HM51 H(CC[6a]HH) +COY HM52 H(CC[6a]HH) +COY HM53 H(CC[6a]HH) +COY HM61 H(CC[6a]HH) +COY HM62 H(CC[6a]HH) +COY HM63 H(CC[6a]HH) +COY H7B H(C[6a]C[5a,6a]C[6a]) +COY H711 H(CN[5a]CH) +COY H712 H(CN[5a]CH) +COY H721 H(CCCH) +COY H722 H(CCCH) +COY H731 H(CCCH) +COY H732 H(CCCH) +COY H741 H(CCCH) +COY H742 H(CCCH) +COY H751 H(CCH) +COY H752 H(CCH) +COY H6A1 H(NC[6a]H) +COY H6A2 H(NC[6a]H) +COY H8A H(C[5a]N[5a]2) +COY H2A H(C[6a]N[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -COY CO N21 single 1.810 0.020 1.810 0.020 -COY CO N22 single 1.810 0.020 1.810 0.020 -COY CO N23 single 1.810 0.020 1.810 0.020 -COY CO N24 single 1.900 0.020 1.900 0.020 -COY C75 CO single 1.980 0.020 1.980 0.020 -COY N21 C1 single 1.455 0.020 1.455 0.020 -COY N21 C4 single 1.330 0.020 1.330 0.020 -COY N22 C6 single 1.455 0.020 1.455 0.020 -COY N22 C9 single 1.330 0.020 1.330 0.020 -COY N23 C11 single 1.455 0.020 1.455 0.020 -COY N23 C14 single 1.330 0.020 1.330 0.020 -COY N24 C16 single 1.469 0.020 1.469 0.020 -COY N24 C19 single 1.469 0.020 1.469 0.020 -COY C20 C1 single 1.524 0.020 1.524 0.020 -COY C1 C2 single 1.524 0.020 1.524 0.020 -COY C1 C19 single 1.524 0.020 1.524 0.020 -COY H201 C20 single 1.089 0.010 0.989 0.005 -COY H202 C20 single 1.089 0.010 0.989 0.005 -COY H203 C20 single 1.089 0.010 0.989 0.005 -COY C25 C2 single 1.524 0.020 1.524 0.020 -COY C26 C2 single 1.524 0.020 1.524 0.020 -COY C2 C3 single 1.524 0.020 1.524 0.020 -COY H251 C25 single 1.089 0.010 0.989 0.005 -COY H252 C25 single 1.089 0.010 0.989 0.005 -COY H253 C25 single 1.089 0.010 0.989 0.005 -COY C27 C26 single 1.510 0.020 1.510 0.020 -COY H261 C26 single 1.089 0.010 0.989 0.005 -COY H262 C26 single 1.089 0.010 0.989 0.005 -COY O28 C27 double 1.220 0.020 1.220 0.020 -COY N29 C27 single 1.332 0.020 1.332 0.020 -COY H291 N29 single 1.016 0.010 0.899 0.007 -COY H292 N29 single 1.016 0.010 0.899 0.007 -COY C30 C3 single 1.524 0.020 1.524 0.020 -COY C3 C4 single 1.500 0.020 1.500 0.020 -COY H3 C3 single 1.089 0.010 0.989 0.005 -COY C31 C30 single 1.524 0.020 1.524 0.020 -COY H301 C30 single 1.089 0.010 0.989 0.005 -COY H302 C30 single 1.089 0.010 0.989 0.005 -COY C32 C31 single 1.510 0.020 1.510 0.020 -COY H311 C31 single 1.089 0.010 0.989 0.005 -COY H312 C31 single 1.089 0.010 0.989 0.005 -COY O34 C32 double 1.220 0.020 1.220 0.020 -COY N33 C32 single 1.332 0.020 1.332 0.020 -COY H331 N33 single 1.016 0.010 0.899 0.007 -COY H332 N33 single 1.016 0.010 0.899 0.007 -COY C4 C5 double 1.330 0.020 1.330 0.020 -COY C35 C5 single 1.500 0.020 1.500 0.020 -COY C5 C6 single 1.500 0.020 1.500 0.020 -COY H351 C35 single 1.089 0.010 0.989 0.005 -COY H352 C35 single 1.089 0.010 0.989 0.005 -COY H353 C35 single 1.089 0.010 0.989 0.005 -COY C6 C7 single 1.524 0.020 1.524 0.020 -COY H66 C6 single 1.089 0.010 0.989 0.005 -COY C36 C7 single 1.524 0.020 1.524 0.020 -COY C37 C7 single 1.524 0.020 1.524 0.020 -COY C7 C8 single 1.524 0.020 1.524 0.020 -COY H361 C36 single 1.089 0.010 0.989 0.005 -COY H362 C36 single 1.089 0.010 0.989 0.005 -COY H363 C36 single 1.089 0.010 0.989 0.005 -COY C38 C37 single 1.510 0.020 1.510 0.020 -COY H371 C37 single 1.089 0.010 0.989 0.005 -COY H372 C37 single 1.089 0.010 0.989 0.005 -COY O39 C38 double 1.220 0.020 1.220 0.020 -COY N40 C38 single 1.332 0.020 1.332 0.020 -COY H401 N40 single 1.016 0.010 0.899 0.007 -COY H402 N40 single 1.016 0.010 0.899 0.007 -COY C41 C8 single 1.524 0.020 1.524 0.020 -COY C8 C9 single 1.500 0.020 1.500 0.020 -COY H8 C8 single 1.089 0.010 0.989 0.005 -COY C42 C41 single 1.524 0.020 1.524 0.020 -COY H411 C41 single 1.089 0.010 0.989 0.005 -COY H412 C41 single 1.089 0.010 0.989 0.005 -COY C43 C42 single 1.510 0.020 1.510 0.020 -COY H421 C42 single 1.089 0.010 0.989 0.005 -COY H422 C42 single 1.089 0.010 0.989 0.005 -COY O44 C43 double 1.220 0.020 1.220 0.020 -COY N45 C43 single 1.332 0.020 1.332 0.020 -COY H451 N45 single 1.016 0.010 0.899 0.007 -COY H452 N45 single 1.016 0.010 0.899 0.007 -COY C9 C10 double 1.340 0.020 1.340 0.020 -COY C10 C11 single 1.510 0.020 1.510 0.020 -COY H10 C10 single 1.082 0.013 0.975 0.010 -COY C11 C12 single 1.524 0.020 1.524 0.020 -COY H111 C11 single 1.089 0.010 0.989 0.005 -COY C46 C12 single 1.524 0.020 1.524 0.020 -COY C47 C12 single 1.524 0.020 1.524 0.020 -COY C12 C13 single 1.524 0.020 1.524 0.020 -COY H461 C46 single 1.089 0.010 0.989 0.005 -COY H462 C46 single 1.089 0.010 0.989 0.005 -COY H463 C46 single 1.089 0.010 0.989 0.005 -COY H471 C47 single 1.089 0.010 0.989 0.005 -COY H472 C47 single 1.089 0.010 0.989 0.005 -COY H473 C47 single 1.089 0.010 0.989 0.005 -COY C48 C13 single 1.524 0.020 1.524 0.020 -COY C13 C14 single 1.500 0.020 1.500 0.020 -COY H13 C13 single 1.089 0.010 0.989 0.005 -COY C49 C48 single 1.524 0.020 1.524 0.020 -COY H481 C48 single 1.089 0.010 0.989 0.005 -COY H482 C48 single 1.089 0.010 0.989 0.005 -COY C50 C49 single 1.510 0.020 1.510 0.020 -COY H491 C49 single 1.089 0.010 0.989 0.005 -COY H492 C49 single 1.089 0.010 0.989 0.005 -COY O51 C50 double 1.220 0.020 1.220 0.020 -COY N52 C50 single 1.332 0.020 1.332 0.020 -COY H521 N52 single 1.016 0.010 0.899 0.007 -COY H522 N52 single 1.016 0.010 0.899 0.007 -COY C14 C15 double 1.330 0.020 1.330 0.020 -COY C53 C15 single 1.500 0.020 1.500 0.020 -COY C15 C16 single 1.500 0.020 1.500 0.020 -COY H531 C53 single 1.089 0.010 0.989 0.005 -COY H532 C53 single 1.089 0.010 0.989 0.005 -COY H533 C53 single 1.089 0.010 0.989 0.005 -COY C16 C17 single 1.524 0.020 1.524 0.020 -COY H116 C16 single 1.089 0.010 0.989 0.005 -COY C54 C17 single 1.524 0.020 1.524 0.020 -COY C17 C55 single 1.524 0.020 1.524 0.020 -COY C18 C17 single 1.524 0.020 1.524 0.020 -COY H541 C54 single 1.089 0.010 0.989 0.005 -COY H542 C54 single 1.089 0.010 0.989 0.005 -COY H543 C54 single 1.089 0.010 0.989 0.005 -COY C55 C56 single 1.524 0.020 1.524 0.020 -COY H551 C55 single 1.089 0.010 0.989 0.005 -COY H552 C55 single 1.089 0.010 0.989 0.005 -COY C56 C57 single 1.510 0.020 1.510 0.020 -COY H561 C56 single 1.089 0.010 0.989 0.005 -COY H562 C56 single 1.089 0.010 0.989 0.005 -COY O58 C57 double 1.220 0.020 1.220 0.020 -COY C57 N59 single 1.330 0.020 1.330 0.020 -COY N59 C1P single 1.450 0.020 1.450 0.020 -COY H59 N59 single 1.016 0.010 0.899 0.007 -COY C60 C18 single 1.524 0.020 1.524 0.020 -COY C19 C18 single 1.524 0.020 1.524 0.020 -COY H18 C18 single 1.089 0.010 0.989 0.005 -COY C61 C60 single 1.510 0.020 1.510 0.020 -COY H601 C60 single 1.089 0.010 0.989 0.005 -COY H602 C60 single 1.089 0.010 0.989 0.005 -COY O63 C61 double 1.220 0.020 1.220 0.020 -COY N62 C61 single 1.332 0.020 1.332 0.020 -COY H621 N62 single 1.016 0.010 0.899 0.007 -COY H622 N62 single 1.016 0.010 0.899 0.007 -COY H119 C19 single 1.089 0.010 0.989 0.005 -COY C1P C2P single 1.524 0.020 1.524 0.020 -COY H1P1 C1P single 1.089 0.010 0.989 0.005 -COY H1P2 C1P single 1.089 0.010 0.989 0.005 -COY C3P C2P single 1.524 0.020 1.524 0.020 -COY C2P O3 single 1.426 0.020 1.426 0.020 -COY H2P C2P single 1.089 0.010 0.989 0.005 -COY H3P1 C3P single 1.089 0.010 0.989 0.005 -COY H3P2 C3P single 1.089 0.010 0.989 0.005 -COY H3P3 C3P single 1.089 0.010 0.989 0.005 -COY O3 P single 1.610 0.020 1.610 0.020 -COY O4 P deloc 1.510 0.020 1.510 0.020 -COY P O5 deloc 1.510 0.020 1.510 0.020 -COY O2 P single 1.610 0.020 1.610 0.020 -COY C3R O2 single 1.426 0.020 1.426 0.020 -COY C3R C2R single 1.524 0.020 1.524 0.020 -COY C4R C3R single 1.524 0.020 1.524 0.020 -COY H3R C3R single 1.089 0.010 0.989 0.005 -COY O7R C2R single 1.432 0.020 1.432 0.020 -COY C2R C1R single 1.524 0.020 1.524 0.020 -COY H2R C2R single 1.089 0.010 0.989 0.005 -COY HOR7 O7R single 0.970 0.012 0.839 0.014 -COY C1R O6R single 1.426 0.020 1.426 0.020 -COY N1B C1R single 1.485 0.020 1.485 0.020 -COY H1R C1R single 1.089 0.010 0.989 0.005 -COY O6R C4R single 1.426 0.020 1.426 0.020 -COY C5R C4R single 1.524 0.020 1.524 0.020 -COY H4R C4R single 1.089 0.010 0.989 0.005 -COY O8R C5R single 1.432 0.020 1.432 0.020 -COY H5R1 C5R single 1.089 0.010 0.989 0.005 -COY H5R2 C5R single 1.089 0.010 0.989 0.005 -COY HOR8 O8R single 0.970 0.012 0.839 0.014 -COY C8B N1B single 1.337 0.020 1.337 0.020 -COY N1B C2B single 1.337 0.020 1.337 0.020 -COY C8B C9B single 1.490 0.020 1.490 0.020 -COY C7B C8B double 1.390 0.020 1.390 0.020 -COY C2B N3B double 1.350 0.020 1.350 0.020 -COY H2B C2B single 1.082 0.013 0.975 0.010 -COY N3B C9B single 1.350 0.020 1.350 0.020 -COY C9B C4B double 1.390 0.020 1.390 0.020 -COY C4B C5B single 1.390 0.020 1.390 0.020 -COY H4B C4B single 1.082 0.013 0.975 0.010 -COY C5M C5B single 1.506 0.020 1.506 0.020 -COY C5B C6B double 1.487 0.020 1.487 0.020 -COY HM51 C5M single 1.089 0.010 0.989 0.005 -COY HM52 C5M single 1.089 0.010 0.989 0.005 -COY HM53 C5M single 1.089 0.010 0.989 0.005 -COY C6M C6B single 1.506 0.020 1.506 0.020 -COY C6B C7B single 1.390 0.020 1.390 0.020 -COY HM61 C6M single 1.089 0.010 0.989 0.005 -COY HM62 C6M single 1.089 0.010 0.989 0.005 -COY HM63 C6M single 1.089 0.010 0.989 0.005 -COY H7B C7B single 1.082 0.013 0.975 0.010 -COY C71 C72 single 1.524 0.020 1.524 0.020 -COY N9A C71 single 1.462 0.020 1.462 0.020 -COY H711 C71 single 1.089 0.010 0.989 0.005 -COY H712 C71 single 1.089 0.010 0.989 0.005 -COY C72 C73 single 1.524 0.020 1.524 0.020 -COY H721 C72 single 1.089 0.010 0.989 0.005 -COY H722 C72 single 1.089 0.010 0.989 0.005 -COY C73 C74 single 1.524 0.020 1.524 0.020 -COY H731 C73 single 1.089 0.010 0.989 0.005 -COY H732 C73 single 1.089 0.010 0.989 0.005 -COY C74 C75 single 1.524 0.020 1.524 0.020 -COY H741 C74 single 1.089 0.010 0.989 0.005 -COY H742 C74 single 1.089 0.010 0.989 0.005 -COY H751 C75 single 1.089 0.010 0.989 0.005 -COY H752 C75 single 1.089 0.010 0.989 0.005 -COY N6A C6A single 1.355 0.020 1.355 0.020 -COY H6A1 N6A single 1.016 0.010 0.899 0.007 -COY H6A2 N6A single 1.016 0.010 0.899 0.007 -COY C6A C5A double 1.490 0.020 1.490 0.020 -COY C6A N1A single 1.350 0.020 1.350 0.020 -COY C5A N7A single 1.350 0.020 1.350 0.020 -COY C5A C4A single 1.490 0.020 1.490 0.020 -COY N7A C8A double 1.350 0.020 1.350 0.020 -COY C8A N9A single 1.337 0.020 1.337 0.020 -COY H8A C8A single 1.082 0.013 0.975 0.010 -COY C4A N9A single 1.337 0.020 1.337 0.020 -COY N3A C4A double 1.355 0.020 1.355 0.020 -COY C2A N3A single 1.337 0.020 1.337 0.020 -COY N1A C2A double 1.337 0.020 1.337 0.020 -COY H2A C2A single 1.082 0.013 0.975 0.010 +COY CO N21 SINGLE n 1.91 0.02 1.91 0.02 +COY CO N22 SINGLE n 1.91 0.02 1.91 0.02 +COY CO N23 SINGLE n 1.91 0.02 1.91 0.02 +COY CO N24 SINGLE n 1.91 0.02 1.91 0.02 +COY CO C75 SINGLE n 1.95 0.04 1.95 0.04 +COY N21 C1 SINGLE n 1.482 0.0104 1.482 0.0104 +COY N21 C4 SINGLE n 1.294 0.0168 1.294 0.0168 +COY N22 C6 DOUBLE n 1.357 0.0200 1.357 0.0200 +COY N22 C9 SINGLE n 1.355 0.0191 1.355 0.0191 +COY N23 C11 DOUBLE n 1.357 0.0200 1.357 0.0200 +COY N23 C14 SINGLE n 1.357 0.0200 1.357 0.0200 +COY N24 C16 DOUBLE n 1.294 0.0168 1.294 0.0168 +COY N24 C19 SINGLE n 1.473 0.0164 1.473 0.0164 +COY C1 C20 SINGLE n 1.517 0.0100 1.517 0.0100 +COY C1 C2 SINGLE n 1.560 0.0175 1.560 0.0175 +COY C1 C19 SINGLE n 1.525 0.0100 1.525 0.0100 +COY C2 C25 SINGLE n 1.530 0.0100 1.530 0.0100 +COY C2 C26 SINGLE n 1.558 0.0100 1.558 0.0100 +COY C2 C3 SINGLE n 1.563 0.0100 1.563 0.0100 +COY C26 C27 SINGLE n 1.514 0.0112 1.514 0.0112 +COY C27 O28 DOUBLE n 1.236 0.0100 1.236 0.0100 +COY C27 N29 SINGLE n 1.329 0.0100 1.329 0.0100 +COY C3 C30 SINGLE n 1.550 0.0100 1.550 0.0100 +COY C3 C4 SINGLE n 1.518 0.0114 1.518 0.0114 +COY C30 C31 SINGLE n 1.533 0.0100 1.533 0.0100 +COY C31 C32 SINGLE n 1.515 0.0100 1.515 0.0100 +COY C32 O34 DOUBLE n 1.236 0.0100 1.236 0.0100 +COY C32 N33 SINGLE n 1.325 0.0100 1.325 0.0100 +COY C4 C5 DOUBLE n 1.347 0.0200 1.347 0.0200 +COY C5 C35 SINGLE n 1.518 0.0100 1.518 0.0100 +COY C5 C6 SINGLE n 1.347 0.0200 1.347 0.0200 +COY C6 C7 SINGLE n 1.524 0.0126 1.524 0.0126 +COY C7 C36 SINGLE n 1.535 0.0100 1.535 0.0100 +COY C7 C37 SINGLE n 1.562 0.0100 1.562 0.0100 +COY C7 C8 SINGLE n 1.555 0.0100 1.555 0.0100 +COY C37 C38 SINGLE n 1.516 0.0100 1.516 0.0100 +COY C38 O39 DOUBLE n 1.236 0.0100 1.236 0.0100 +COY C38 N40 SINGLE n 1.329 0.0100 1.329 0.0100 +COY C8 C41 SINGLE n 1.544 0.0100 1.544 0.0100 +COY C8 C9 SINGLE n 1.518 0.0114 1.518 0.0114 +COY C41 C42 SINGLE n 1.533 0.0100 1.533 0.0100 +COY C42 C43 SINGLE n 1.515 0.0100 1.515 0.0100 +COY C43 O44 DOUBLE n 1.236 0.0100 1.236 0.0100 +COY C43 N45 SINGLE n 1.325 0.0100 1.325 0.0100 +COY C9 C10 DOUBLE n 1.369 0.0200 1.369 0.0200 +COY C10 C11 SINGLE n 1.369 0.0200 1.369 0.0200 +COY C11 C12 SINGLE n 1.524 0.0126 1.524 0.0126 +COY C12 C46 SINGLE n 1.536 0.0103 1.536 0.0103 +COY C12 C47 SINGLE n 1.536 0.0103 1.536 0.0103 +COY C12 C13 SINGLE n 1.546 0.0100 1.546 0.0100 +COY C13 C48 SINGLE n 1.544 0.0100 1.544 0.0100 +COY C13 C14 SINGLE n 1.518 0.0114 1.518 0.0114 +COY C48 C49 SINGLE n 1.533 0.0100 1.533 0.0100 +COY C49 C50 SINGLE n 1.515 0.0100 1.515 0.0100 +COY C50 O51 DOUBLE n 1.236 0.0100 1.236 0.0100 +COY C50 N52 SINGLE n 1.325 0.0100 1.325 0.0100 +COY C14 C15 DOUBLE n 1.347 0.0200 1.347 0.0200 +COY C15 C53 SINGLE n 1.518 0.0100 1.518 0.0100 +COY C15 C16 SINGLE n 1.347 0.0200 1.347 0.0200 +COY C16 C17 SINGLE n 1.524 0.0126 1.524 0.0126 +COY C17 C54 SINGLE n 1.543 0.0100 1.543 0.0100 +COY C17 C55 SINGLE n 1.543 0.0100 1.543 0.0100 +COY C17 C18 SINGLE n 1.562 0.0100 1.562 0.0100 +COY C55 C56 SINGLE n 1.533 0.0100 1.533 0.0100 +COY C56 C57 SINGLE n 1.510 0.0100 1.510 0.0100 +COY C57 O58 DOUBLE n 1.234 0.0183 1.234 0.0183 +COY C57 N59 SINGLE n 1.338 0.0100 1.338 0.0100 +COY N59 C1P SINGLE n 1.455 0.0100 1.455 0.0100 +COY C18 C60 SINGLE n 1.540 0.0100 1.540 0.0100 +COY C18 C19 SINGLE n 1.533 0.0142 1.533 0.0142 +COY C60 C61 SINGLE n 1.520 0.0100 1.520 0.0100 +COY C61 O63 DOUBLE n 1.236 0.0100 1.236 0.0100 +COY C61 N62 SINGLE n 1.329 0.0100 1.329 0.0100 +COY C1P C2P SINGLE n 1.514 0.0173 1.514 0.0173 +COY C2P C3P SINGLE n 1.511 0.0100 1.511 0.0100 +COY C2P O3 SINGLE n 1.452 0.0100 1.452 0.0100 +COY O3 P SINGLE n 1.584 0.0100 1.584 0.0100 +COY O4 P DOUBLE n 1.491 0.0100 1.491 0.0100 +COY O5 P SINGLE n 1.491 0.0100 1.491 0.0100 +COY P O2 SINGLE n 1.607 0.0100 1.607 0.0100 +COY O2 C3R SINGLE n 1.421 0.0119 1.421 0.0119 +COY C3R C2R SINGLE n 1.531 0.0118 1.531 0.0118 +COY C3R C4R SINGLE n 1.527 0.0114 1.527 0.0114 +COY C2R O7R SINGLE n 1.412 0.0100 1.412 0.0100 +COY C2R C1R SINGLE n 1.519 0.0100 1.519 0.0100 +COY C1R O6R SINGLE n 1.428 0.0100 1.428 0.0100 +COY C1R N1B SINGLE n 1.452 0.0111 1.452 0.0111 +COY O6R C4R SINGLE n 1.444 0.0100 1.444 0.0100 +COY C4R C5R SINGLE n 1.511 0.0100 1.511 0.0100 +COY C5R O8R SINGLE n 1.418 0.0110 1.418 0.0110 +COY N1B C8B SINGLE y 1.380 0.0127 1.380 0.0127 +COY N1B C2B SINGLE y 1.352 0.0114 1.352 0.0114 +COY C8B C9B DOUBLE y 1.403 0.0100 1.403 0.0100 +COY C8B C7B SINGLE y 1.391 0.0100 1.391 0.0100 +COY C2B N3B DOUBLE y 1.311 0.0100 1.311 0.0100 +COY N3B C9B SINGLE y 1.395 0.0100 1.395 0.0100 +COY C9B C4B SINGLE y 1.395 0.0100 1.395 0.0100 +COY C4B C5B DOUBLE y 1.380 0.0100 1.380 0.0100 +COY C5B C5M SINGLE n 1.510 0.0115 1.510 0.0115 +COY C5B C6B SINGLE y 1.415 0.0124 1.415 0.0124 +COY C6B C6M SINGLE n 1.505 0.0114 1.505 0.0114 +COY C6B C7B DOUBLE y 1.387 0.0100 1.387 0.0100 +COY C71 C72 SINGLE n 1.520 0.0199 1.520 0.0199 +COY C71 N9A SINGLE n 1.464 0.0100 1.464 0.0100 +COY C72 C73 SINGLE n 1.525 0.0102 1.525 0.0102 +COY C73 C74 SINGLE n 1.512 0.0200 1.512 0.0200 +COY C74 C75 SINGLE n 1.506 0.0200 1.506 0.0200 +COY N6A C6A SINGLE n 1.332 0.0107 1.332 0.0107 +COY C6A C5A DOUBLE y 1.407 0.0100 1.407 0.0100 +COY C6A N1A SINGLE y 1.355 0.0106 1.355 0.0106 +COY C5A N7A SINGLE y 1.388 0.0100 1.388 0.0100 +COY C5A C4A SINGLE y 1.383 0.0100 1.383 0.0100 +COY N7A C8A DOUBLE y 1.314 0.0100 1.314 0.0100 +COY C8A N9A SINGLE y 1.369 0.0100 1.369 0.0100 +COY N9A C4A SINGLE y 1.372 0.0100 1.372 0.0100 +COY C4A N3A DOUBLE y 1.346 0.0100 1.346 0.0100 +COY N3A C2A SINGLE y 1.329 0.0100 1.329 0.0100 +COY C2A N1A DOUBLE y 1.338 0.0100 1.338 0.0100 +COY C20 H201 SINGLE n 1.092 0.0100 0.976 0.0200 +COY C20 H202 SINGLE n 1.092 0.0100 0.976 0.0200 +COY C20 H203 SINGLE n 1.092 0.0100 0.976 0.0200 +COY C25 H251 SINGLE n 1.092 0.0100 0.974 0.0132 +COY C25 H252 SINGLE n 1.092 0.0100 0.974 0.0132 +COY C25 H253 SINGLE n 1.092 0.0100 0.974 0.0132 +COY C26 H261 SINGLE n 1.092 0.0100 0.990 0.0100 +COY C26 H262 SINGLE n 1.092 0.0100 0.990 0.0100 +COY N29 H291 SINGLE n 1.013 0.0120 0.887 0.0200 +COY N29 H292 SINGLE n 1.013 0.0120 0.887 0.0200 +COY C3 H3 SINGLE n 1.092 0.0100 0.985 0.0144 +COY C30 H301 SINGLE n 1.092 0.0100 0.985 0.0191 +COY C30 H302 SINGLE n 1.092 0.0100 0.985 0.0191 +COY C31 H311 SINGLE n 1.092 0.0100 0.968 0.0146 +COY C31 H312 SINGLE n 1.092 0.0100 0.968 0.0146 +COY N33 H331 SINGLE n 1.013 0.0120 0.887 0.0200 +COY N33 H332 SINGLE n 1.013 0.0120 0.887 0.0200 +COY C35 H351 SINGLE n 1.092 0.0100 0.970 0.0100 +COY C35 H352 SINGLE n 1.092 0.0100 0.970 0.0100 +COY C35 H353 SINGLE n 1.092 0.0100 0.970 0.0100 +COY C36 H361 SINGLE n 1.092 0.0100 0.976 0.0200 +COY C36 H362 SINGLE n 1.092 0.0100 0.976 0.0200 +COY C36 H363 SINGLE n 1.092 0.0100 0.976 0.0200 +COY C37 H371 SINGLE n 1.092 0.0100 0.970 0.0132 +COY C37 H372 SINGLE n 1.092 0.0100 0.970 0.0132 +COY N40 H401 SINGLE n 1.013 0.0120 0.887 0.0200 +COY N40 H402 SINGLE n 1.013 0.0120 0.887 0.0200 +COY C8 H8 SINGLE n 1.092 0.0100 0.993 0.0100 +COY C41 H411 SINGLE n 1.092 0.0100 0.985 0.0191 +COY C41 H412 SINGLE n 1.092 0.0100 0.985 0.0191 +COY C42 H421 SINGLE n 1.092 0.0100 0.968 0.0146 +COY C42 H422 SINGLE n 1.092 0.0100 0.968 0.0146 +COY N45 H451 SINGLE n 1.013 0.0120 0.887 0.0200 +COY N45 H452 SINGLE n 1.013 0.0120 0.887 0.0200 +COY C10 H10 SINGLE n 1.085 0.0150 0.943 0.0200 +COY C46 H461 SINGLE n 1.092 0.0100 0.976 0.0200 +COY C46 H462 SINGLE n 1.092 0.0100 0.976 0.0200 +COY C46 H463 SINGLE n 1.092 0.0100 0.976 0.0200 +COY C47 H471 SINGLE n 1.092 0.0100 0.976 0.0200 +COY C47 H472 SINGLE n 1.092 0.0100 0.976 0.0200 +COY C47 H473 SINGLE n 1.092 0.0100 0.976 0.0200 +COY C13 H13 SINGLE n 1.092 0.0100 0.993 0.0100 +COY C48 H481 SINGLE n 1.092 0.0100 0.985 0.0191 +COY C48 H482 SINGLE n 1.092 0.0100 0.985 0.0191 +COY C49 H491 SINGLE n 1.092 0.0100 0.968 0.0146 +COY C49 H492 SINGLE n 1.092 0.0100 0.968 0.0146 +COY N52 H521 SINGLE n 1.013 0.0120 0.887 0.0200 +COY N52 H522 SINGLE n 1.013 0.0120 0.887 0.0200 +COY C53 H531 SINGLE n 1.092 0.0100 0.970 0.0100 +COY C53 H532 SINGLE n 1.092 0.0100 0.970 0.0100 +COY C53 H533 SINGLE n 1.092 0.0100 0.970 0.0100 +COY C54 H541 SINGLE n 1.092 0.0100 0.976 0.0200 +COY C54 H542 SINGLE n 1.092 0.0100 0.976 0.0200 +COY C54 H543 SINGLE n 1.092 0.0100 0.976 0.0200 +COY C55 H551 SINGLE n 1.092 0.0100 0.978 0.0105 +COY C55 H552 SINGLE n 1.092 0.0100 0.978 0.0105 +COY C56 H561 SINGLE n 1.092 0.0100 0.968 0.0146 +COY C56 H562 SINGLE n 1.092 0.0100 0.968 0.0146 +COY N59 H59 SINGLE n 1.013 0.0120 0.874 0.0200 +COY C18 H18 SINGLE n 1.092 0.0100 0.995 0.0100 +COY C60 H601 SINGLE n 1.092 0.0100 0.975 0.0153 +COY C60 H602 SINGLE n 1.092 0.0100 0.975 0.0153 +COY N62 H621 SINGLE n 1.013 0.0120 0.887 0.0200 +COY N62 H622 SINGLE n 1.013 0.0120 0.887 0.0200 +COY C19 H SINGLE n 1.092 0.0100 0.988 0.0162 +COY C1P H1P1 SINGLE n 1.092 0.0100 0.986 0.0113 +COY C1P H1P2 SINGLE n 1.092 0.0100 0.986 0.0113 +COY C2P H2P SINGLE n 1.092 0.0100 0.994 0.0133 +COY C3P H3P1 SINGLE n 1.092 0.0100 0.972 0.0156 +COY C3P H3P2 SINGLE n 1.092 0.0100 0.972 0.0156 +COY C3P H3P3 SINGLE n 1.092 0.0100 0.972 0.0156 +COY C3R H3R SINGLE n 1.092 0.0100 0.986 0.0150 +COY C2R H2R SINGLE n 1.092 0.0100 0.991 0.0200 +COY O7R HOR7 SINGLE n 0.972 0.0180 0.839 0.0200 +COY C1R H1R SINGLE n 1.092 0.0100 0.994 0.0114 +COY C4R H4R SINGLE n 1.092 0.0100 0.990 0.0200 +COY C5R H5R1 SINGLE n 1.092 0.0100 0.979 0.0200 +COY C5R H5R2 SINGLE n 1.092 0.0100 0.979 0.0200 +COY O8R HOR8 SINGLE n 0.972 0.0180 0.846 0.0200 +COY C2B H2B SINGLE n 1.085 0.0150 0.939 0.0149 +COY C4B H4B SINGLE n 1.085 0.0150 0.944 0.0158 +COY C5M HM51 SINGLE n 1.092 0.0100 0.972 0.0144 +COY C5M HM52 SINGLE n 1.092 0.0100 0.972 0.0144 +COY C5M HM53 SINGLE n 1.092 0.0100 0.972 0.0144 +COY C6M HM61 SINGLE n 1.092 0.0100 0.972 0.0144 +COY C6M HM62 SINGLE n 1.092 0.0100 0.972 0.0144 +COY C6M HM63 SINGLE n 1.092 0.0100 0.972 0.0144 +COY C7B H7B SINGLE n 1.085 0.0150 0.954 0.0153 +COY C71 H711 SINGLE n 1.092 0.0100 0.979 0.0105 +COY C71 H712 SINGLE n 1.092 0.0100 0.979 0.0105 +COY C72 H721 SINGLE n 1.092 0.0100 0.982 0.0161 +COY C72 H722 SINGLE n 1.092 0.0100 0.982 0.0161 +COY C73 H731 SINGLE n 1.092 0.0100 0.982 0.0163 +COY C73 H732 SINGLE n 1.092 0.0100 0.982 0.0163 +COY C74 H741 SINGLE n 1.092 0.0100 0.981 0.0171 +COY C74 H742 SINGLE n 1.092 0.0100 0.981 0.0171 +COY C75 H751 SINGLE n 1.092 0.0100 0.945 0.0129 +COY C75 H752 SINGLE n 1.092 0.0100 0.945 0.0129 +COY N6A H6A1 SINGLE n 1.013 0.0120 0.880 0.0200 +COY N6A H6A2 SINGLE n 1.013 0.0120 0.880 0.0200 +COY C8A H8A SINGLE n 1.085 0.0150 0.946 0.0200 +COY C2A H2A SINGLE n 1.085 0.0150 0.946 0.0200 loop_ _chem_comp_angle.comp_id @@ -702,430 +910,421 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -COY O5 P O4 119.900 3.000 -COY O5 P O2 108.200 3.000 -COY O5 P O3 108.200 3.000 -COY O4 P O2 108.200 3.000 -COY O4 P O3 108.200 3.000 -COY O2 P O3 102.600 3.000 -COY P O2 C3R 120.500 3.000 -COY O2 C3R H3R 109.470 3.000 -COY O2 C3R C4R 109.470 3.000 -COY O2 C3R C2R 109.470 3.000 -COY H3R C3R C4R 108.340 3.000 -COY H3R C3R C2R 108.340 3.000 -COY C4R C3R C2R 111.000 3.000 -COY C3R C4R H4R 108.340 3.000 -COY C3R C4R C5R 111.000 3.000 -COY C3R C4R O6R 109.470 3.000 -COY H4R C4R C5R 108.340 3.000 -COY H4R C4R O6R 109.470 3.000 -COY C5R C4R O6R 109.470 3.000 -COY C4R C5R H5R1 109.470 3.000 -COY C4R C5R H5R2 109.470 3.000 -COY C4R C5R O8R 109.470 3.000 -COY H5R1 C5R H5R2 107.900 3.000 -COY H5R1 C5R O8R 109.470 3.000 -COY H5R2 C5R O8R 109.470 3.000 -COY C5R O8R HOR8 109.470 3.000 -COY C4R O6R C1R 111.800 3.000 -COY O6R C1R H1R 109.470 3.000 -COY O6R C1R N1B 109.470 3.000 -COY O6R C1R C2R 109.470 3.000 -COY H1R C1R N1B 109.470 3.000 -COY H1R C1R C2R 108.340 3.000 -COY N1B C1R C2R 109.470 3.000 -COY C1R N1B C8B 126.000 3.000 -COY C1R N1B C2B 126.000 3.000 -COY C8B N1B C2B 108.000 3.000 -COY N1B C8B C7B 132.000 3.000 -COY N1B C8B C9B 108.000 3.000 -COY C7B C8B C9B 120.000 3.000 -COY C8B C7B H7B 120.000 3.000 -COY C8B C7B C6B 120.000 3.000 -COY H7B C7B C6B 120.000 3.000 -COY C7B C6B C6M 120.000 3.000 -COY C7B C6B C5B 120.000 3.000 -COY C6M C6B C5B 120.000 3.000 -COY C6B C6M HM63 109.470 3.000 -COY C6B C6M HM62 109.470 3.000 -COY C6B C6M HM61 109.470 3.000 -COY HM63 C6M HM62 109.470 3.000 -COY HM63 C6M HM61 109.470 3.000 -COY HM62 C6M HM61 109.470 3.000 -COY C6B C5B C5M 120.000 3.000 -COY C6B C5B C4B 120.000 3.000 -COY C5M C5B C4B 120.000 3.000 -COY C5B C5M HM53 109.470 3.000 -COY C5B C5M HM52 109.470 3.000 -COY C5B C5M HM51 109.470 3.000 -COY HM53 C5M HM52 109.470 3.000 -COY HM53 C5M HM51 109.470 3.000 -COY HM52 C5M HM51 109.470 3.000 -COY C5B C4B H4B 120.000 3.000 -COY C5B C4B C9B 120.000 3.000 -COY H4B C4B C9B 120.000 3.000 -COY C4B C9B N3B 132.000 3.000 -COY C4B C9B C8B 120.000 3.000 -COY N3B C9B C8B 108.000 3.000 -COY C9B N3B C2B 108.000 3.000 -COY N3B C2B H2B 126.000 3.000 -COY N3B C2B N1B 108.000 3.000 -COY H2B C2B N1B 126.000 3.000 -COY C1R C2R H2R 108.340 3.000 -COY C1R C2R O7R 109.470 3.000 -COY C1R C2R C3R 111.000 3.000 -COY H2R C2R O7R 109.470 3.000 -COY H2R C2R C3R 108.340 3.000 -COY O7R C2R C3R 109.470 3.000 -COY C2R O7R HOR7 109.470 3.000 -COY P O3 C2P 120.500 3.000 -COY O3 C2P H2P 109.470 3.000 -COY O3 C2P C3P 109.470 3.000 -COY O3 C2P C1P 109.470 3.000 -COY H2P C2P C3P 108.340 3.000 -COY H2P C2P C1P 108.340 3.000 -COY C3P C2P C1P 111.000 3.000 -COY C2P C3P H3P3 109.470 3.000 -COY C2P C3P H3P2 109.470 3.000 -COY C2P C3P H3P1 109.470 3.000 -COY H3P3 C3P H3P2 109.470 3.000 -COY H3P3 C3P H3P1 109.470 3.000 -COY H3P2 C3P H3P1 109.470 3.000 -COY C2P C1P H1P1 109.470 3.000 -COY C2P C1P H1P2 109.470 3.000 -COY C2P C1P N59 110.000 3.000 -COY H1P1 C1P H1P2 107.900 3.000 -COY H1P1 C1P N59 109.470 3.000 -COY H1P2 C1P N59 109.470 3.000 -COY C1P N59 H59 118.500 3.000 -COY C1P N59 C57 121.500 3.000 -COY H59 N59 C57 120.000 3.000 -COY N59 C57 O58 123.000 3.000 -COY N59 C57 C56 116.500 3.000 -COY O58 C57 C56 120.500 3.000 -COY C57 C56 H561 109.470 3.000 -COY C57 C56 H562 109.470 3.000 -COY C57 C56 C55 109.470 3.000 -COY H561 C56 H562 107.900 3.000 -COY H561 C56 C55 109.470 3.000 -COY H562 C56 C55 109.470 3.000 -COY C56 C55 H551 109.470 3.000 -COY C56 C55 H552 109.470 3.000 -COY C56 C55 C17 111.000 3.000 -COY H551 C55 H552 107.900 3.000 -COY H551 C55 C17 109.470 3.000 -COY H552 C55 C17 109.470 3.000 -COY C55 C17 C54 111.000 3.000 -COY C55 C17 C18 111.000 3.000 -COY C55 C17 C16 111.000 3.000 -COY C54 C17 C18 111.000 3.000 -COY C54 C17 C16 111.000 3.000 -COY C18 C17 C16 111.000 3.000 -COY C17 C54 H543 109.470 3.000 -COY C17 C54 H542 109.470 3.000 -COY C17 C54 H541 109.470 3.000 -COY H543 C54 H542 109.470 3.000 -COY H543 C54 H541 109.470 3.000 -COY H542 C54 H541 109.470 3.000 -COY C17 C18 H18 108.340 3.000 -COY C17 C18 C60 111.000 3.000 -COY C17 C18 C19 111.000 3.000 -COY H18 C18 C60 108.340 3.000 -COY H18 C18 C19 108.340 3.000 -COY C60 C18 C19 111.000 3.000 -COY C18 C60 H601 109.470 3.000 -COY C18 C60 H602 109.470 3.000 -COY C18 C60 C61 109.470 3.000 -COY H601 C60 H602 107.900 3.000 -COY H601 C60 C61 109.470 3.000 -COY H602 C60 C61 109.470 3.000 -COY C60 C61 N62 116.500 3.000 -COY C60 C61 O63 120.500 3.000 -COY N62 C61 O63 123.000 3.000 -COY C61 N62 H622 120.000 3.000 -COY C61 N62 H621 120.000 3.000 -COY H622 N62 H621 120.000 3.000 -COY C18 C19 H119 108.340 3.000 -COY C18 C19 C1 111.000 3.000 -COY C18 C19 N24 109.500 3.000 -COY H119 C19 C1 108.340 3.000 -COY H119 C19 N24 109.500 3.000 -COY C1 C19 N24 109.500 3.000 -COY C19 C1 C20 111.000 3.000 -COY C19 C1 N21 111.600 3.000 -COY C19 C1 C2 111.000 3.000 -COY N21 C1 C2 111.600 3.000 -COY C20 C1 N21 111.600 3.000 -COY C20 C1 C2 111.000 3.000 -COY C1 C20 H203 109.470 3.000 -COY C1 C20 H202 109.470 3.000 -COY C1 C20 H201 109.470 3.000 -COY H203 C20 H202 109.470 3.000 -COY H203 C20 H201 109.470 3.000 -COY H202 C20 H201 109.470 3.000 -COY C19 N24 CO 109.500 3.000 -COY C19 N24 C16 109.500 3.000 -COY CO N24 C16 109.500 3.000 -COY N24 CO C75 90.000 3.000 -COY N24 CO N21 90.000 3.000 -COY N24 CO N22 180.000 3.000 -COY N24 CO N23 90.000 3.000 -COY N21 CO N22 90.000 3.000 -COY N21 CO N23 90.000 3.000 -COY N22 CO N23 90.000 3.000 -COY C75 CO N21 90.000 3.000 -COY C75 CO N22 90.000 3.000 -COY C75 CO N23 90.000 3.000 -COY CO C75 H751 109.500 3.000 -COY CO C75 H752 109.500 3.000 -COY CO C75 C74 109.500 3.000 -COY H751 C75 H752 107.900 3.000 -COY H751 C75 C74 109.470 3.000 -COY H752 C75 C74 109.470 3.000 -COY C75 C74 H741 109.470 3.000 -COY C75 C74 H742 109.470 3.000 -COY C75 C74 C73 111.000 3.000 -COY H741 C74 H742 107.900 3.000 -COY H741 C74 C73 109.470 3.000 -COY H742 C74 C73 109.470 3.000 -COY C74 C73 H731 109.470 3.000 -COY C74 C73 H732 109.470 3.000 -COY C74 C73 C72 111.000 3.000 -COY H731 C73 H732 107.900 3.000 -COY H731 C73 C72 109.470 3.000 -COY H732 C73 C72 109.470 3.000 -COY C73 C72 H721 109.470 3.000 -COY C73 C72 H722 109.470 3.000 -COY C73 C72 C71 111.000 3.000 -COY H721 C72 H722 107.900 3.000 -COY H721 C72 C71 109.470 3.000 -COY H722 C72 C71 109.470 3.000 -COY C72 C71 H711 109.470 3.000 -COY C72 C71 H712 109.470 3.000 -COY C72 C71 N9A 109.500 3.000 -COY H711 C71 H712 107.900 3.000 -COY H711 C71 N9A 109.500 3.000 -COY H712 C71 N9A 109.500 3.000 -COY C71 N9A C8A 126.000 3.000 -COY C71 N9A C4A 126.000 3.000 -COY C8A N9A C4A 108.000 3.000 -COY N9A C8A H8A 126.000 3.000 -COY N9A C8A N7A 108.000 3.000 -COY H8A C8A N7A 126.000 3.000 -COY C8A N7A C5A 108.000 3.000 -COY N9A C4A C5A 108.000 3.000 -COY N9A C4A N3A 132.000 3.000 -COY C5A C4A N3A 120.000 3.000 -COY C4A C5A C6A 120.000 3.000 -COY C4A C5A N7A 108.000 3.000 -COY C6A C5A N7A 132.000 3.000 -COY C4A N3A C2A 120.000 3.000 -COY N3A C2A H2A 120.000 3.000 -COY N3A C2A N1A 120.000 3.000 -COY H2A C2A N1A 120.000 3.000 -COY C2A N1A C6A 120.000 3.000 -COY N1A C6A N6A 120.000 3.000 -COY N1A C6A C5A 120.000 3.000 -COY N6A C6A C5A 120.000 3.000 -COY C6A N6A H6A2 120.000 3.000 -COY C6A N6A H6A1 120.000 3.000 -COY H6A2 N6A H6A1 120.000 3.000 -COY C17 C16 H116 108.340 3.000 -COY C17 C16 C15 109.470 3.000 -COY C17 C16 N24 109.500 3.000 -COY H116 C16 C15 108.810 3.000 -COY H116 C16 N24 109.500 3.000 -COY C15 C16 N24 109.500 3.000 -COY C16 C15 C53 120.000 3.000 -COY C16 C15 C14 120.000 3.000 -COY C53 C15 C14 120.000 3.000 -COY C15 C53 H533 109.470 3.000 -COY C15 C53 H532 109.470 3.000 -COY C15 C53 H531 109.470 3.000 -COY H533 C53 H532 109.470 3.000 -COY H533 C53 H531 109.470 3.000 -COY H532 C53 H531 109.470 3.000 -COY C15 C14 N23 116.500 3.000 -COY C15 C14 C13 120.000 3.000 -COY N23 C14 C13 116.500 3.000 -COY C14 N23 CO 120.000 3.000 -COY C14 N23 C11 121.000 3.000 -COY CO N23 C11 120.000 3.000 -COY C14 C13 H13 108.810 3.000 -COY C14 C13 C48 109.470 3.000 -COY C14 C13 C12 109.470 3.000 -COY H13 C13 C48 108.340 3.000 -COY H13 C13 C12 108.340 3.000 -COY C48 C13 C12 111.000 3.000 -COY C13 C48 H481 109.470 3.000 -COY C13 C48 H482 109.470 3.000 -COY C13 C48 C49 111.000 3.000 -COY H481 C48 H482 107.900 3.000 -COY H481 C48 C49 109.470 3.000 -COY H482 C48 C49 109.470 3.000 -COY C48 C49 H491 109.470 3.000 -COY C48 C49 H492 109.470 3.000 -COY C48 C49 C50 109.470 3.000 -COY H491 C49 H492 107.900 3.000 -COY H491 C49 C50 109.470 3.000 -COY H492 C49 C50 109.470 3.000 -COY C49 C50 N52 116.500 3.000 -COY C49 C50 O51 120.500 3.000 -COY N52 C50 O51 123.000 3.000 -COY C50 N52 H522 120.000 3.000 -COY C50 N52 H521 120.000 3.000 -COY H522 N52 H521 120.000 3.000 -COY C13 C12 C46 111.000 3.000 -COY C13 C12 C47 111.000 3.000 -COY C13 C12 C11 111.000 3.000 -COY C46 C12 C47 111.000 3.000 -COY C46 C12 C11 111.000 3.000 -COY C47 C12 C11 111.000 3.000 -COY C12 C46 H463 109.470 3.000 -COY C12 C46 H462 109.470 3.000 -COY C12 C46 H461 109.470 3.000 -COY H463 C46 H462 109.470 3.000 -COY H463 C46 H461 109.470 3.000 -COY H462 C46 H461 109.470 3.000 -COY C12 C47 H473 109.470 3.000 -COY C12 C47 H472 109.470 3.000 -COY C12 C47 H471 109.470 3.000 -COY H473 C47 H472 109.470 3.000 -COY H473 C47 H471 109.470 3.000 -COY H472 C47 H471 109.470 3.000 -COY C12 C11 H111 108.340 3.000 -COY C12 C11 C10 109.470 3.000 -COY C12 C11 N23 109.500 3.000 -COY H111 C11 C10 108.810 3.000 -COY H111 C11 N23 109.470 3.000 -COY C10 C11 N23 111.600 3.000 -COY C11 C10 H10 120.000 3.000 -COY C11 C10 C9 120.500 3.000 -COY H10 C10 C9 120.000 3.000 -COY C10 C9 N22 116.500 3.000 -COY C10 C9 C8 120.000 3.000 -COY N22 C9 C8 116.500 3.000 -COY C9 N22 CO 120.000 3.000 -COY C9 N22 C6 121.000 3.000 -COY CO N22 C6 120.000 3.000 -COY C9 C8 H8 108.810 3.000 -COY C9 C8 C41 109.470 3.000 -COY C9 C8 C7 109.470 3.000 -COY H8 C8 C41 108.340 3.000 -COY H8 C8 C7 108.340 3.000 -COY C41 C8 C7 111.000 3.000 -COY C8 C41 H411 109.470 3.000 -COY C8 C41 H412 109.470 3.000 -COY C8 C41 C42 111.000 3.000 -COY H411 C41 H412 107.900 3.000 -COY H411 C41 C42 109.470 3.000 -COY H412 C41 C42 109.470 3.000 -COY C41 C42 H421 109.470 3.000 -COY C41 C42 H422 109.470 3.000 -COY C41 C42 C43 109.470 3.000 -COY H421 C42 H422 107.900 3.000 -COY H421 C42 C43 109.470 3.000 -COY H422 C42 C43 109.470 3.000 -COY C42 C43 N45 116.500 3.000 -COY C42 C43 O44 120.500 3.000 -COY N45 C43 O44 123.000 3.000 -COY C43 N45 H452 120.000 3.000 -COY C43 N45 H451 120.000 3.000 -COY H452 N45 H451 120.000 3.000 -COY C8 C7 C36 111.000 3.000 -COY C8 C7 C37 111.000 3.000 -COY C8 C7 C6 111.000 3.000 -COY C36 C7 C37 111.000 3.000 -COY C36 C7 C6 111.000 3.000 -COY C37 C7 C6 111.000 3.000 -COY C7 C36 H363 109.470 3.000 -COY C7 C36 H362 109.470 3.000 -COY C7 C36 H361 109.470 3.000 -COY H363 C36 H362 109.470 3.000 -COY H363 C36 H361 109.470 3.000 -COY H362 C36 H361 109.470 3.000 -COY C7 C37 H371 109.470 3.000 -COY C7 C37 H372 109.470 3.000 -COY C7 C37 C38 109.470 3.000 -COY H371 C37 H372 107.900 3.000 -COY H371 C37 C38 109.470 3.000 -COY H372 C37 C38 109.470 3.000 -COY C37 C38 N40 116.500 3.000 -COY C37 C38 O39 120.500 3.000 -COY N40 C38 O39 123.000 3.000 -COY C38 N40 H402 120.000 3.000 -COY C38 N40 H401 120.000 3.000 -COY H402 N40 H401 120.000 3.000 -COY C7 C6 H66 108.340 3.000 -COY C7 C6 C5 109.470 3.000 -COY C7 C6 N22 109.500 3.000 -COY H66 C6 C5 108.810 3.000 -COY H66 C6 N22 109.470 3.000 -COY C5 C6 N22 111.600 3.000 -COY C6 C5 C35 120.000 3.000 -COY C6 C5 C4 120.000 3.000 -COY C35 C5 C4 120.000 3.000 -COY C5 C35 H353 109.470 3.000 -COY C5 C35 H352 109.470 3.000 -COY C5 C35 H351 109.470 3.000 -COY H353 C35 H352 109.470 3.000 -COY H353 C35 H351 109.470 3.000 -COY H352 C35 H351 109.470 3.000 -COY C5 C4 N21 116.500 3.000 -COY C5 C4 C3 120.000 3.000 -COY N21 C4 C3 116.500 3.000 -COY C4 N21 CO 120.000 3.000 -COY C4 N21 C1 121.000 3.000 -COY CO N21 C1 120.000 3.000 -COY C4 C3 H3 108.810 3.000 -COY C4 C3 C30 109.470 3.000 -COY C4 C3 C2 109.470 3.000 -COY H3 C3 C30 108.340 3.000 -COY H3 C3 C2 108.340 3.000 -COY C30 C3 C2 111.000 3.000 -COY C3 C30 H301 109.470 3.000 -COY C3 C30 H302 109.470 3.000 -COY C3 C30 C31 111.000 3.000 -COY H301 C30 H302 107.900 3.000 -COY H301 C30 C31 109.470 3.000 -COY H302 C30 C31 109.470 3.000 -COY C30 C31 H311 109.470 3.000 -COY C30 C31 H312 109.470 3.000 -COY C30 C31 C32 109.470 3.000 -COY H311 C31 H312 107.900 3.000 -COY H311 C31 C32 109.470 3.000 -COY H312 C31 C32 109.470 3.000 -COY C31 C32 N33 116.500 3.000 -COY C31 C32 O34 120.500 3.000 -COY N33 C32 O34 123.000 3.000 -COY C32 N33 H332 120.000 3.000 -COY C32 N33 H331 120.000 3.000 -COY H332 N33 H331 120.000 3.000 -COY C3 C2 C25 111.000 3.000 -COY C3 C2 C26 111.000 3.000 -COY C3 C2 C1 111.000 3.000 -COY C25 C2 C26 111.000 3.000 -COY C25 C2 C1 111.000 3.000 -COY C26 C2 C1 111.000 3.000 -COY C2 C25 H253 109.470 3.000 -COY C2 C25 H252 109.470 3.000 -COY C2 C25 H251 109.470 3.000 -COY H253 C25 H252 109.470 3.000 -COY H253 C25 H251 109.470 3.000 -COY H252 C25 H251 109.470 3.000 -COY C2 C26 H261 109.470 3.000 -COY C2 C26 H262 109.470 3.000 -COY C2 C26 C27 109.470 3.000 -COY H261 C26 H262 107.900 3.000 -COY H261 C26 C27 109.470 3.000 -COY H262 C26 C27 109.470 3.000 -COY C26 C27 O28 120.500 3.000 -COY C26 C27 N29 116.500 3.000 -COY O28 C27 N29 123.000 3.000 -COY C27 N29 H292 120.000 3.000 -COY C27 N29 H291 120.000 3.000 -COY H292 N29 H291 120.000 3.000 +COY CO N21 C1 125.9360 5.0 +COY CO N21 C4 125.9360 5.0 +COY CO N22 C6 125.6290 5.0 +COY CO N22 C9 125.6290 5.0 +COY CO N23 C11 125.6290 5.0 +COY CO N23 C14 125.6290 5.0 +COY CO N24 C16 125.9360 5.0 +COY CO N24 C19 125.9360 5.0 +COY CO C75 C74 109.47 5.0 +COY CO C75 H751 109.47 5.0 +COY CO C75 H752 109.47 5.0 +COY C1 N21 C4 108.128 3.00 +COY C6 N22 C9 108.742 1.50 +COY C11 N23 C14 108.742 1.50 +COY C16 N24 C19 108.128 3.00 +COY N21 C1 C20 110.055 3.00 +COY N21 C1 C2 104.755 3.00 +COY N21 C1 C19 108.813 3.00 +COY C20 C1 C2 113.530 3.00 +COY C20 C1 C19 111.229 3.00 +COY C2 C1 C19 114.334 3.00 +COY C1 C20 H201 109.484 1.50 +COY C1 C20 H202 109.484 1.50 +COY C1 C20 H203 109.484 1.50 +COY H201 C20 H202 109.496 2.13 +COY H201 C20 H203 109.496 2.13 +COY H202 C20 H203 109.496 2.13 +COY C1 C2 C25 113.530 3.00 +COY C1 C2 C26 113.530 3.00 +COY C1 C2 C3 104.595 3.00 +COY C25 C2 C26 110.191 1.50 +COY C25 C2 C3 114.132 1.50 +COY C26 C2 C3 107.144 1.50 +COY C2 C25 H251 109.469 1.50 +COY C2 C25 H252 109.469 1.50 +COY C2 C25 H253 109.469 1.50 +COY H251 C25 H252 109.332 1.58 +COY H251 C25 H253 109.332 1.58 +COY H252 C25 H253 109.332 1.58 +COY C2 C26 C27 115.051 1.50 +COY C2 C26 H261 108.507 1.50 +COY C2 C26 H262 108.507 1.50 +COY C27 C26 H261 108.462 1.50 +COY C27 C26 H262 108.462 1.50 +COY H261 C26 H262 107.490 1.50 +COY C26 C27 O28 121.175 2.80 +COY C26 C27 N29 116.762 3.00 +COY O28 C27 N29 122.063 1.50 +COY C27 N29 H291 119.975 1.50 +COY C27 N29 H292 119.975 1.50 +COY H291 N29 H292 120.050 3.00 +COY C2 C3 C30 118.950 1.50 +COY C2 C3 C4 103.889 3.00 +COY C2 C3 H3 108.277 1.50 +COY C30 C3 C4 111.549 3.00 +COY C30 C3 H3 109.515 1.50 +COY C4 C3 H3 111.033 3.00 +COY C3 C30 C31 114.209 3.00 +COY C3 C30 H301 108.813 1.50 +COY C3 C30 H302 108.813 1.50 +COY C31 C30 H301 108.703 1.50 +COY C31 C30 H302 108.703 1.50 +COY H301 C30 H302 107.711 1.50 +COY C30 C31 C32 113.468 3.00 +COY C30 C31 H311 108.869 1.50 +COY C30 C31 H312 108.869 1.50 +COY C32 C31 H311 108.867 1.50 +COY C32 C31 H312 108.867 1.50 +COY H311 C31 H312 107.930 1.50 +COY C31 C32 O34 120.409 1.50 +COY C31 C32 N33 117.063 2.62 +COY O34 C32 N33 122.527 1.50 +COY C32 N33 H331 119.917 2.87 +COY C32 N33 H332 119.917 2.87 +COY H331 N33 H332 120.165 3.00 +COY N21 C4 C3 112.289 2.95 +COY N21 C4 C5 123.194 3.00 +COY C3 C4 C5 124.518 3.00 +COY C4 C5 C35 118.925 1.50 +COY C4 C5 C6 122.150 3.00 +COY C35 C5 C6 118.925 1.50 +COY C5 C35 H351 109.470 1.50 +COY C5 C35 H352 109.470 1.50 +COY C5 C35 H353 109.470 1.50 +COY H351 C35 H352 109.470 1.50 +COY H351 C35 H353 109.470 1.50 +COY H352 C35 H353 109.470 1.50 +COY N22 C6 C5 123.098 1.50 +COY N22 C6 C7 112.181 1.50 +COY C5 C6 C7 124.721 3.00 +COY C6 C7 C36 110.864 1.70 +COY C6 C7 C37 111.549 3.00 +COY C6 C7 C8 103.889 3.00 +COY C36 C7 C37 110.778 1.50 +COY C36 C7 C8 111.605 1.50 +COY C37 C7 C8 106.147 3.00 +COY C7 C36 H361 109.463 1.50 +COY C7 C36 H362 109.463 1.50 +COY C7 C36 H363 109.463 1.50 +COY H361 C36 H362 109.332 1.58 +COY H361 C36 H363 109.332 1.58 +COY H362 C36 H363 109.332 1.58 +COY C7 C37 C38 115.438 2.39 +COY C7 C37 H371 108.418 1.50 +COY C7 C37 H372 108.418 1.50 +COY C38 C37 H371 108.462 1.50 +COY C38 C37 H372 108.462 1.50 +COY H371 C37 H372 107.490 1.50 +COY C37 C38 O39 121.175 2.80 +COY C37 C38 N40 116.762 3.00 +COY O39 C38 N40 122.063 1.50 +COY C38 N40 H401 119.975 1.50 +COY C38 N40 H402 119.975 1.50 +COY H401 N40 H402 120.050 3.00 +COY C7 C8 C41 114.479 1.67 +COY C7 C8 C9 103.889 3.00 +COY C7 C8 H8 110.439 1.50 +COY C41 C8 C9 111.549 3.00 +COY C41 C8 H8 109.515 1.50 +COY C9 C8 H8 111.033 3.00 +COY C8 C41 C42 114.209 3.00 +COY C8 C41 H411 108.813 1.50 +COY C8 C41 H412 108.813 1.50 +COY C42 C41 H411 108.703 1.50 +COY C42 C41 H412 108.703 1.50 +COY H411 C41 H412 107.711 1.50 +COY C41 C42 C43 113.468 3.00 +COY C41 C42 H421 108.869 1.50 +COY C41 C42 H422 108.869 1.50 +COY C43 C42 H421 108.867 1.50 +COY C43 C42 H422 108.867 1.50 +COY H421 C42 H422 107.930 1.50 +COY C42 C43 O44 120.409 1.50 +COY C42 C43 N45 117.063 2.62 +COY O44 C43 N45 122.527 1.50 +COY C43 N45 H451 119.917 2.87 +COY C43 N45 H452 119.917 2.87 +COY H451 N45 H452 120.165 3.00 +COY N22 C9 C8 113.183 1.78 +COY N22 C9 C10 123.425 3.00 +COY C8 C9 C10 123.392 3.00 +COY C9 C10 C11 124.283 3.00 +COY C9 C10 H10 117.859 2.75 +COY C11 C10 H10 117.859 2.75 +COY N23 C11 C10 123.534 3.00 +COY N23 C11 C12 113.814 1.50 +COY C10 C11 C12 122.652 2.57 +COY C11 C12 C46 110.864 1.70 +COY C11 C12 C47 110.864 1.70 +COY C11 C12 C13 103.889 3.00 +COY C46 C12 C47 109.315 1.50 +COY C46 C12 C13 112.404 3.00 +COY C47 C12 C13 112.404 3.00 +COY C12 C46 H461 109.464 1.50 +COY C12 C46 H462 109.464 1.50 +COY C12 C46 H463 109.464 1.50 +COY H461 C46 H462 109.332 1.58 +COY H461 C46 H463 109.332 1.58 +COY H462 C46 H463 109.332 1.58 +COY C12 C47 H471 109.464 1.50 +COY C12 C47 H472 109.464 1.50 +COY C12 C47 H473 109.464 1.50 +COY H471 C47 H472 109.332 1.58 +COY H471 C47 H473 109.332 1.58 +COY H472 C47 H473 109.332 1.58 +COY C12 C13 C48 115.886 3.00 +COY C12 C13 C14 103.889 3.00 +COY C12 C13 H13 110.273 1.50 +COY C48 C13 C14 111.549 3.00 +COY C48 C13 H13 109.515 1.50 +COY C14 C13 H13 111.033 3.00 +COY C13 C48 C49 114.209 3.00 +COY C13 C48 H481 108.813 1.50 +COY C13 C48 H482 108.813 1.50 +COY C49 C48 H481 108.703 1.50 +COY C49 C48 H482 108.703 1.50 +COY H481 C48 H482 107.711 1.50 +COY C48 C49 C50 113.468 3.00 +COY C48 C49 H491 108.869 1.50 +COY C48 C49 H492 108.869 1.50 +COY C50 C49 H491 108.867 1.50 +COY C50 C49 H492 108.867 1.50 +COY H491 C49 H492 107.930 1.50 +COY C49 C50 O51 120.409 1.50 +COY C49 C50 N52 117.063 2.62 +COY O51 C50 N52 122.527 1.50 +COY C50 N52 H521 119.917 2.87 +COY C50 N52 H522 119.917 2.87 +COY H521 N52 H522 120.165 3.00 +COY N23 C14 C13 111.833 1.78 +COY N23 C14 C15 123.272 1.50 +COY C13 C14 C15 124.895 3.00 +COY C14 C15 C53 118.925 1.50 +COY C14 C15 C16 122.150 3.00 +COY C53 C15 C16 118.925 1.50 +COY C15 C53 H531 109.470 1.50 +COY C15 C53 H532 109.470 1.50 +COY C15 C53 H533 109.470 1.50 +COY H531 C53 H532 109.470 1.50 +COY H531 C53 H533 109.470 1.50 +COY H532 C53 H533 109.470 1.50 +COY N24 C16 C15 123.194 3.00 +COY N24 C16 C17 112.289 2.95 +COY C15 C16 C17 124.518 3.00 +COY C16 C17 C54 110.864 1.70 +COY C16 C17 C55 111.549 3.00 +COY C16 C17 C18 103.889 3.00 +COY C54 C17 C55 109.774 1.50 +COY C54 C17 C18 111.996 1.50 +COY C55 C17 C18 110.822 1.50 +COY C17 C54 H541 109.463 1.50 +COY C17 C54 H542 109.463 1.50 +COY C17 C54 H543 109.463 1.50 +COY H541 C54 H542 109.332 1.58 +COY H541 C54 H543 109.332 1.58 +COY H542 C54 H543 109.332 1.58 +COY C17 C55 C56 115.629 1.50 +COY C17 C55 H551 108.531 1.50 +COY C17 C55 H552 108.531 1.50 +COY C56 C55 H551 108.376 1.50 +COY C56 C55 H552 108.376 1.50 +COY H551 C55 H552 107.571 1.50 +COY C55 C56 C57 113.194 3.00 +COY C55 C56 H561 109.494 1.50 +COY C55 C56 H562 109.494 1.50 +COY C57 C56 H561 109.407 1.50 +COY C57 C56 H562 109.407 1.50 +COY H561 C56 H562 107.930 1.50 +COY C56 C57 O58 121.526 2.07 +COY C56 C57 N59 116.443 2.17 +COY O58 C57 N59 122.032 1.50 +COY C57 N59 C1P 123.276 3.00 +COY C57 N59 H59 118.025 3.00 +COY C1P N59 H59 118.699 1.50 +COY C17 C18 C60 115.816 1.50 +COY C17 C18 C19 104.595 3.00 +COY C17 C18 H18 107.985 1.50 +COY C60 C18 C19 114.226 3.00 +COY C60 C18 H18 108.011 1.50 +COY C19 C18 H18 107.700 2.40 +COY C18 C60 C61 112.782 3.00 +COY C18 C60 H601 108.983 1.50 +COY C18 C60 H602 108.983 1.50 +COY C61 C60 H601 108.950 1.50 +COY C61 C60 H602 108.950 1.50 +COY H601 C60 H602 107.658 1.50 +COY C60 C61 O63 120.779 1.50 +COY C60 C61 N62 116.858 1.50 +COY O63 C61 N62 122.364 1.50 +COY C61 N62 H621 119.975 1.50 +COY C61 N62 H622 119.975 1.50 +COY H621 N62 H622 120.050 3.00 +COY N24 C19 C1 108.813 3.00 +COY N24 C19 C18 104.755 3.00 +COY N24 C19 H 110.121 1.50 +COY C1 C19 C18 114.334 3.00 +COY C1 C19 H 108.123 1.50 +COY C18 C19 H 110.152 2.22 +COY N59 C1P C2P 112.555 3.00 +COY N59 C1P H1P1 108.796 1.50 +COY N59 C1P H1P2 108.796 1.50 +COY C2P C1P H1P1 108.903 1.50 +COY C2P C1P H1P2 108.903 1.50 +COY H1P1 C1P H1P2 108.043 1.50 +COY C1P C2P C3P 112.612 3.00 +COY C1P C2P O3 108.543 3.00 +COY C1P C2P H2P 108.403 3.00 +COY C3P C2P O3 109.010 1.50 +COY C3P C2P H2P 109.577 1.50 +COY O3 C2P H2P 109.940 1.50 +COY C2P C3P H3P1 109.477 1.50 +COY C2P C3P H3P2 109.477 1.50 +COY C2P C3P H3P3 109.477 1.50 +COY H3P1 C3P H3P2 109.425 1.50 +COY H3P1 C3P H3P3 109.425 1.50 +COY H3P2 C3P H3P3 109.425 1.50 +COY C2P O3 P 120.743 1.50 +COY O3 P O4 108.942 3.00 +COY O3 P O5 108.942 3.00 +COY O3 P O2 99.698 1.50 +COY O4 P O5 118.304 1.50 +COY O4 P O2 109.493 3.00 +COY O5 P O2 109.493 3.00 +COY P O2 C3R 121.082 1.50 +COY O2 C3R C2R 111.755 2.80 +COY O2 C3R C4R 109.279 2.42 +COY O2 C3R H3R 110.576 1.50 +COY C2R C3R C4R 102.511 1.50 +COY C2R C3R H3R 110.368 2.92 +COY C4R C3R H3R 110.726 2.46 +COY C3R C2R O7R 112.059 3.00 +COY C3R C2R C1R 101.348 1.50 +COY C3R C2R H2R 110.368 2.92 +COY O7R C2R C1R 110.814 3.00 +COY O7R C2R H2R 110.904 1.50 +COY C1R C2R H2R 110.342 1.91 +COY C2R O7R HOR7 109.217 3.00 +COY C2R C1R O6R 106.114 1.65 +COY C2R C1R N1B 113.836 2.21 +COY C2R C1R H1R 109.222 1.50 +COY O6R C1R N1B 108.593 1.50 +COY O6R C1R H1R 109.833 2.53 +COY N1B C1R H1R 109.130 1.50 +COY C1R O6R C4R 109.502 2.85 +COY C3R C4R O6R 105.543 1.50 +COY C3R C4R C5R 114.817 2.32 +COY C3R C4R H4R 109.150 1.50 +COY O6R C4R C5R 109.116 1.52 +COY O6R C4R H4R 109.120 1.50 +COY C5R C4R H4R 108.980 1.50 +COY C4R C5R O8R 111.425 3.00 +COY C4R C5R H5R1 109.295 2.17 +COY C4R C5R H5R2 109.295 2.17 +COY O8R C5R H5R1 109.289 1.50 +COY O8R C5R H5R2 109.289 1.50 +COY H5R1 C5R H5R2 108.243 3.00 +COY C5R O8R HOR8 109.004 3.00 +COY C1R N1B C8B 126.742 3.00 +COY C1R N1B C2B 126.845 3.00 +COY C8B N1B C2B 106.414 1.50 +COY N1B C8B C9B 106.420 1.50 +COY N1B C8B C7B 132.299 1.74 +COY C9B C8B C7B 121.281 1.50 +COY N1B C2B N3B 112.636 1.50 +COY N1B C2B H2B 122.941 3.00 +COY N3B C2B H2B 124.423 1.50 +COY C2B N3B C9B 105.259 1.50 +COY C8B C9B N3B 109.271 3.00 +COY C8B C9B C4B 120.181 1.50 +COY N3B C9B C4B 130.548 1.50 +COY C9B C4B C5B 119.252 1.50 +COY C9B C4B H4B 120.513 1.50 +COY C5B C4B H4B 120.235 1.50 +COY C4B C5B C5M 119.582 1.50 +COY C4B C5B C6B 120.222 1.50 +COY C5M C5B C6B 120.196 1.50 +COY C5B C5M HM51 109.570 1.50 +COY C5B C5M HM52 109.570 1.50 +COY C5B C5M HM53 109.570 1.50 +COY HM51 C5M HM52 109.334 1.91 +COY HM51 C5M HM53 109.334 1.91 +COY HM52 C5M HM53 109.334 1.91 +COY C5B C6B C6M 120.196 1.50 +COY C5B C6B C7B 120.222 1.50 +COY C6M C6B C7B 119.582 1.50 +COY C6B C6M HM61 109.570 1.50 +COY C6B C6M HM62 109.570 1.50 +COY C6B C6M HM63 109.570 1.50 +COY HM61 C6M HM62 109.334 1.91 +COY HM61 C6M HM63 109.334 1.91 +COY HM62 C6M HM63 109.334 1.91 +COY C8B C7B C6B 118.842 1.50 +COY C8B C7B H7B 120.938 1.50 +COY C6B C7B H7B 120.219 1.50 +COY C72 C71 N9A 112.803 1.50 +COY C72 C71 H711 109.163 1.50 +COY C72 C71 H712 109.163 1.50 +COY N9A C71 H711 109.019 1.50 +COY N9A C71 H712 109.019 1.50 +COY H711 C71 H712 107.828 1.50 +COY C71 C72 C73 113.108 3.00 +COY C71 C72 H721 109.117 2.01 +COY C71 C72 H722 109.117 2.01 +COY C73 C72 H721 108.961 1.50 +COY C73 C72 H722 108.961 1.50 +COY H721 C72 H722 107.913 1.50 +COY C72 C73 C74 113.986 3.00 +COY C72 C73 H731 108.887 1.50 +COY C72 C73 H732 108.887 1.50 +COY C74 C73 H731 108.455 3.00 +COY C74 C73 H732 108.455 3.00 +COY H731 C73 H732 107.566 1.82 +COY C73 C74 C75 111.339 3.00 +COY C73 C74 H741 106.856 3.00 +COY C73 C74 H742 106.856 3.00 +COY C75 C74 H741 109.211 1.50 +COY C75 C74 H742 109.211 1.50 +COY H741 C74 H742 107.966 3.00 +COY C74 C75 H751 109.471 3.00 +COY C74 C75 H752 109.471 3.00 +COY H751 C75 H752 109.471 3.00 +COY C6A N6A H6A1 119.818 3.00 +COY C6A N6A H6A2 119.818 3.00 +COY H6A1 N6A H6A2 120.363 3.00 +COY N6A C6A C5A 123.769 1.50 +COY N6A C6A N1A 118.848 1.50 +COY C5A C6A N1A 117.383 1.50 +COY C6A C5A N7A 132.507 1.50 +COY C6A C5A C4A 117.005 1.50 +COY N7A C5A C4A 110.488 1.50 +COY C5A N7A C8A 103.623 1.50 +COY N7A C8A N9A 114.059 1.50 +COY N7A C8A H8A 123.236 1.50 +COY N9A C8A H8A 122.698 1.50 +COY C71 N9A C8A 127.797 1.50 +COY C71 N9A C4A 126.328 1.50 +COY C8A N9A C4A 105.876 1.50 +COY C5A C4A N9A 105.963 1.50 +COY C5A C4A N3A 126.905 1.50 +COY N9A C4A N3A 127.132 1.50 +COY C4A N3A C2A 110.877 1.50 +COY N3A C2A N1A 129.218 1.50 +COY N3A C2A H2A 115.423 1.50 +COY N1A C2A H2A 115.359 1.50 +COY C6A N1A C2A 118.611 1.50 +COY N21 CO N22 89.81 1.23 +COY N21 CO N23 172.69 3.5 +COY N21 CO N24 89.81 1.23 +COY N21 CO C75 93.6 2.5 +COY N22 CO N23 89.81 1.23 +COY N22 CO N24 172.69 3.5 +COY N22 CO C75 93.6 2.5 +COY N23 CO N24 89.81 1.23 +COY N23 CO C75 93.6 2.5 +COY N24 CO C75 93.6 2.5 loop_ _chem_comp_tor.comp_id @@ -1137,115 +1336,110 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -COY var_1 O5 P O2 C3R -54.985 20.000 3 -COY var_2 P O2 C3R C4R -123.302 20.000 3 -COY var_3 O2 C3R C2R C1R 180.000 20.000 3 -COY var_4 O2 C3R C4R O6R 180.000 20.000 3 -COY var_5 C3R C4R C5R O8R 180.000 20.000 3 -COY var_6 C4R C5R O8R HOR8 -179.972 20.000 3 -COY var_7 C3R C4R O6R C1R 40.357 20.000 3 -COY var_8 C4R O6R C1R C2R -40.432 20.000 3 -COY var_9 O6R C1R N1B C8B 165.585 20.000 3 -COY CONST_1 C1R N1B C2B N3B 180.000 0.000 0 -COY CONST_2 C1R N1B C8B C7B 180.000 0.000 0 -COY CONST_3 N1B C8B C9B C4B 180.000 0.000 0 -COY CONST_4 N1B C8B C7B C6B 180.000 0.000 0 -COY CONST_5 C8B C7B C6B C5B 0.000 0.000 0 -COY var_10 C7B C6B C6M HM61 -89.909 20.000 3 -COY CONST_6 C7B C6B C5B C4B 0.000 0.000 0 -COY var_11 C6B C5B C5M HM51 -89.963 20.000 3 -COY CONST_7 C6B C5B C4B C9B 0.000 0.000 0 -COY CONST_8 C5B C4B C9B N3B 180.000 0.000 0 -COY CONST_9 C4B C9B N3B C2B 180.000 0.000 0 -COY CONST_10 C9B N3B C2B N1B 0.000 0.000 0 -COY var_12 O6R C1R C2R O7R 180.000 20.000 3 -COY var_13 C1R C2R O7R HOR7 65.305 20.000 3 -COY var_14 O5 P O3 C2P 55.837 20.000 3 -COY var_15 P O3 C2P C1P 128.267 20.000 3 -COY var_16 O3 C2P C3P H3P1 180.000 20.000 3 -COY var_17 O3 C2P C1P N59 180.000 20.000 3 -COY var_18 C2P C1P N59 C57 0.000 20.000 3 -COY var_19 C1P N59 C57 C56 180.000 20.000 2 -COY var_20 N59 C57 C56 C55 180.000 20.000 3 -COY var_21 C57 C56 C55 C17 180.000 20.000 3 -COY var_22 C56 C55 C17 C16 -170.417 20.000 3 -COY var_23 C55 C17 C54 H541 64.973 20.000 3 -COY var_24 C55 C17 C18 C19 -136.087 20.000 3 -COY var_25 C17 C18 C60 C61 180.000 20.000 3 -COY var_26 C18 C60 C61 O63 180.000 20.000 3 -COY CONST_11 C60 C61 N62 H621 180.000 0.000 0 -COY var_27 C17 C18 C19 N24 180.000 20.000 3 -COY var_28 C18 C19 C1 C20 -29.304 20.000 3 -COY var_29 C19 C1 C2 C3 156.717 20.000 3 -COY var_30 C19 C1 C20 H201 -177.238 20.000 3 -COY var_31 C18 C19 N24 CO 151.105 20.000 3 -COY var_32 C19 N24 C16 C17 -42.555 20.000 3 -COY var_33 C19 N24 CO C75 86.469 20.000 3 -COY var_34 N24 CO N21 C4 -179.649 20.000 3 -COY var_35 N24 CO N22 C9 143.323 20.000 3 -COY var_36 N24 CO N23 C14 20.253 20.000 3 -COY var_37 N24 CO C75 C74 175.932 20.000 3 -COY var_38 CO C75 C74 C73 180.000 20.000 3 -COY var_39 C75 C74 C73 C72 180.000 20.000 3 -COY var_40 C74 C73 C72 C71 180.000 20.000 3 -COY var_41 C73 C72 C71 N9A 180.000 20.000 3 -COY var_42 C72 C71 N9A C4A 84.706 20.000 3 -COY CONST_12 C71 N9A C8A N7A 180.000 0.000 0 -COY CONST_13 N9A C8A N7A C5A 0.000 0.000 0 -COY CONST_14 C71 N9A C4A N3A 180.000 0.000 0 -COY CONST_15 N9A C4A C5A C6A 180.000 0.000 0 -COY CONST_16 C4A C5A N7A C8A 180.000 0.000 0 -COY CONST_17 N9A C4A N3A C2A 180.000 0.000 0 -COY CONST_18 C4A N3A C2A N1A 0.000 0.000 0 -COY CONST_19 N3A C2A N1A C6A 0.000 0.000 0 -COY CONST_20 C2A N1A C6A N6A 0.000 0.000 0 -COY CONST_21 N1A C6A C5A C4A 180.000 0.000 0 -COY CONST_22 N1A C6A N6A H6A1 -179.960 0.000 0 -COY var_43 C55 C17 C16 C15 -78.318 20.000 3 -COY var_44 C17 C16 C15 C14 180.000 20.000 3 -COY var_45 C16 C15 C53 H531 89.455 20.000 3 -COY var_46 C16 C15 C14 C13 179.663 20.000 3 -COY var_47 C15 C14 N23 CO 180.000 20.000 2 -COY var_48 C14 N23 C11 C12 0.000 20.000 3 -COY var_49 C15 C14 C13 C12 180.000 20.000 3 -COY var_50 C14 C13 C48 C49 180.000 20.000 3 -COY var_51 C13 C48 C49 C50 180.000 20.000 3 -COY var_52 C48 C49 C50 O51 180.000 20.000 3 -COY CONST_23 C49 C50 N52 H521 180.000 0.000 0 -COY var_53 C14 C13 C12 C11 -31.791 20.000 3 -COY var_54 C13 C12 C46 H461 58.543 20.000 3 -COY var_55 C13 C12 C47 H471 61.421 20.000 3 -COY var_56 C13 C12 C11 C10 174.845 20.000 3 -COY var_57 C12 C11 C10 C9 -168.019 20.000 3 -COY var_58 C11 C10 C9 C8 -177.519 20.000 3 -COY var_59 C10 C9 N22 CO 180.000 20.000 2 -COY var_60 C9 N22 C6 C7 0.000 20.000 3 -COY var_61 C10 C9 C8 C7 180.000 20.000 3 -COY var_62 C9 C8 C41 C42 180.000 20.000 3 -COY var_63 C8 C41 C42 C43 180.000 20.000 3 -COY var_64 C41 C42 C43 O44 180.000 20.000 3 -COY CONST_24 C42 C43 N45 H451 180.000 0.000 0 -COY var_65 C9 C8 C7 C6 -0.966 20.000 3 -COY var_66 C8 C7 C36 H361 58.573 20.000 3 -COY var_67 C8 C7 C37 C38 64.297 20.000 3 -COY var_68 C7 C37 C38 O39 180.000 20.000 3 -COY CONST_25 C37 C38 N40 H401 180.000 0.000 0 -COY var_69 C8 C7 C6 C5 147.072 20.000 3 -COY var_70 C7 C6 C5 C4 180.000 20.000 3 -COY var_71 C6 C5 C35 H351 -178.171 20.000 3 -COY var_72 C6 C5 C4 C3 163.314 20.000 3 -COY var_73 C5 C4 N21 CO 180.000 20.000 2 -COY var_74 C4 N21 C1 C19 -161.763 20.000 3 -COY var_75 C5 C4 C3 C2 180.000 20.000 3 -COY var_76 C4 C3 C30 C31 180.000 20.000 3 -COY var_77 C3 C30 C31 C32 180.000 20.000 3 -COY var_78 C30 C31 C32 O34 180.000 20.000 3 -COY CONST_26 C31 C32 N33 H331 180.000 0.000 0 -COY var_79 C4 C3 C2 C26 97.284 20.000 3 -COY var_80 C3 C2 C25 H251 31.397 20.000 3 -COY var_81 C3 C2 C26 C27 61.429 20.000 3 -COY var_82 C2 C26 C27 N29 180.000 20.000 3 -COY CONST_27 C26 C27 N29 H291 180.000 0.000 0 +COY sp2_sp2_1 C5 C4 N21 C1 180.000 5.0 1 +COY sp2_sp3_1 C4 N21 C1 C20 120.000 20.0 6 +COY const_0 C5A C4A N9A C71 180.000 0.0 1 +COY const_1 C5A C4A N3A C2A 0.000 0.0 1 +COY const_2 N1A C2A N3A C4A 0.000 0.0 1 +COY const_3 N3A C2A N1A C6A 0.000 0.0 1 +COY sp3_sp3_1 C2 C3 C30 C31 180.000 10.0 3 +COY sp2_sp3_2 C5 C4 C3 C30 -60.000 20.0 6 +COY sp3_sp3_2 C3 C30 C31 C32 180.000 10.0 3 +COY sp2_sp3_3 O34 C32 C31 C30 120.000 20.0 6 +COY sp2_sp2_2 C31 C32 N33 H331 180.000 5.0 2 +COY sp2_sp2_3 N21 C4 C5 C35 180.000 5.0 2 +COY sp2_sp3_4 C4 C5 C35 H351 0.000 20.0 6 +COY sp2_sp2_4 C35 C5 C6 N22 0.000 5.0 2 +COY sp2_sp2_5 C5 C6 N22 C9 180.000 5.0 1 +COY sp2_sp2_6 C10 C9 N22 C6 180.000 5.0 1 +COY sp2_sp3_5 C5 C6 C7 C36 -60.000 20.0 6 +COY sp3_sp3_3 H361 C36 C7 C37 -60.000 10.0 3 +COY sp3_sp3_4 C38 C37 C7 C36 -60.000 10.0 3 +COY sp3_sp3_5 C36 C7 C8 C41 60.000 10.0 3 +COY sp2_sp3_6 O39 C38 C37 C7 120.000 20.0 6 +COY sp2_sp2_7 C37 C38 N40 H401 180.000 5.0 2 +COY sp3_sp3_6 C42 C41 C8 C7 180.000 10.0 3 +COY sp2_sp3_7 C10 C9 C8 C41 -60.000 20.0 6 +COY sp3_sp3_7 C8 C41 C42 C43 180.000 10.0 3 +COY sp2_sp2_8 C10 C11 N23 C14 180.000 5.0 1 +COY sp2_sp2_9 C15 C14 N23 C11 180.000 5.0 1 +COY sp2_sp3_8 O44 C43 C42 C41 120.000 20.0 6 +COY sp2_sp2_10 C42 C43 N45 H451 180.000 5.0 2 +COY sp2_sp2_11 C11 C10 C9 N22 0.000 5.0 2 +COY sp2_sp2_12 C9 C10 C11 N23 0.000 5.0 2 +COY sp2_sp3_9 C10 C11 C12 C46 60.000 20.0 6 +COY sp3_sp3_8 C47 C12 C46 H461 -60.000 10.0 3 +COY sp3_sp3_9 C46 C12 C47 H471 -60.000 10.0 3 +COY sp3_sp3_10 C46 C12 C13 C48 60.000 10.0 3 +COY sp2_sp2_13 C15 C16 N24 C19 180.000 5.0 1 +COY sp2_sp3_10 C16 N24 C19 C1 120.000 20.0 6 +COY sp3_sp3_11 C12 C13 C48 C49 180.000 10.0 3 +COY sp2_sp3_11 C15 C14 C13 C48 -60.000 20.0 6 +COY sp3_sp3_12 C13 C48 C49 C50 180.000 10.0 3 +COY sp2_sp3_12 O51 C50 C49 C48 120.000 20.0 6 +COY sp2_sp2_14 C49 C50 N52 H521 180.000 5.0 2 +COY sp2_sp2_15 N23 C14 C15 C53 180.000 5.0 2 +COY sp2_sp3_13 C14 C15 C53 H531 0.000 20.0 6 +COY sp2_sp2_16 C53 C15 C16 N24 0.000 5.0 2 +COY sp2_sp3_14 C15 C16 C17 C54 -60.000 20.0 6 +COY sp3_sp3_13 N21 C1 C20 H201 180.000 10.0 3 +COY sp3_sp3_14 C20 C1 C2 C25 -60.000 10.0 3 +COY sp3_sp3_15 C20 C1 C19 N24 60.000 10.0 3 +COY sp3_sp3_16 C55 C17 C54 H541 60.000 10.0 3 +COY sp3_sp3_17 C54 C17 C55 C56 60.000 10.0 3 +COY sp3_sp3_18 C54 C17 C18 C60 60.000 10.0 3 +COY sp3_sp3_19 C17 C55 C56 C57 180.000 10.0 3 +COY sp2_sp3_15 O58 C57 C56 C55 120.000 20.0 6 +COY sp2_sp2_17 C56 C57 N59 C1P 180.000 5.0 2 +COY sp2_sp3_16 C57 N59 C1P C2P 120.000 20.0 6 +COY sp3_sp3_20 C17 C18 C60 C61 180.000 10.0 3 +COY sp3_sp3_21 C60 C18 C19 N24 180.000 10.0 3 +COY sp2_sp3_17 O63 C61 C60 C18 120.000 20.0 6 +COY sp2_sp2_18 C60 C61 N62 H621 180.000 5.0 2 +COY sp3_sp3_22 N59 C1P C2P C3P 180.000 10.0 3 +COY sp3_sp3_23 C1P C2P C3P H3P1 180.000 10.0 3 +COY sp3_sp3_24 C1P C2P O3 P 180.000 10.0 3 +COY sp3_sp3_25 C2P O3 P O4 60.000 10.0 3 +COY sp3_sp3_26 C3R O2 P O3 -60.000 10.0 3 +COY sp3_sp3_27 C25 C2 C3 C30 60.000 10.0 3 +COY sp3_sp3_28 C26 C2 C25 H251 60.000 10.0 3 +COY sp3_sp3_29 C25 C2 C26 C27 60.000 10.0 3 +COY sp3_sp3_30 C2R C3R O2 P 180.000 10.0 3 +COY sp3_sp3_31 O7R C2R C3R O2 60.000 10.0 3 +COY sp3_sp3_32 O2 C3R C4R C5R 180.000 10.0 3 +COY sp3_sp3_33 C3R C2R O7R HOR7 180.000 10.0 3 +COY sp3_sp3_34 O6R C1R C2R O7R 60.000 10.0 3 +COY sp3_sp3_35 C2R C1R O6R C4R 60.000 10.0 3 +COY sp2_sp3_18 C8B N1B C1R C2R 150.000 20.0 6 +COY sp3_sp3_36 C5R C4R O6R C1R 180.000 10.0 3 +COY sp3_sp3_37 C3R C4R C5R O8R 180.000 10.0 3 +COY sp3_sp3_38 C4R C5R O8R HOR8 180.000 10.0 3 +COY const_4 C9B C8B N1B C1R 180.000 0.0 1 +COY const_5 N3B C2B N1B C1R 180.000 0.0 1 +COY const_6 N1B C8B C9B N3B 0.000 0.0 1 +COY const_7 C6B C7B C8B N1B 180.000 0.0 1 +COY const_8 N1B C2B N3B C9B 0.000 0.0 1 +COY const_9 C8B C9B N3B C2B 0.000 0.0 1 +COY const_10 C5B C4B C9B C8B 0.000 0.0 1 +COY const_11 C9B C4B C5B C5M 180.000 0.0 1 +COY sp2_sp3_19 C4B C5B C5M HM51 150.000 20.0 6 +COY const_12 C5M C5B C6B C6M 0.000 0.0 1 +COY sp2_sp3_20 C5B C6B C6M HM61 150.000 20.0 6 +COY const_13 C6M C6B C7B C8B 180.000 0.0 1 +COY sp2_sp3_21 O28 C27 C26 C2 120.000 20.0 6 +COY sp2_sp3_22 C8A N9A C71 C72 -90.000 20.0 6 +COY sp3_sp3_39 N9A C71 C72 C73 180.000 10.0 3 +COY sp3_sp3_40 C71 C72 C73 C74 180.000 10.0 3 +COY sp3_sp3_41 C72 C73 C74 C75 180.000 10.0 3 +COY sp3_sp3_42 C73 C74 C75 H751 180.000 10.0 3 +COY sp2_sp2_19 C5A C6A N6A H6A1 180.000 5.0 2 +COY const_14 N6A C6A N1A C2A 180.000 0.0 1 +COY const_15 N7A C5A C6A N6A 0.000 0.0 1 +COY const_16 N9A C4A C5A C6A 180.000 0.0 1 +COY const_17 C6A C5A N7A C8A 180.000 0.0 1 +COY const_18 N9A C8A N7A C5A 0.000 0.0 1 +COY const_19 N7A C8A N9A C71 180.000 0.0 1 +COY sp2_sp2_20 C26 C27 N29 H291 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -1255,168 +1449,241 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -COY chir_01 N24 CO C16 C19 positiv -COY chir_02 C1 N21 C20 C2 positiv -COY chir_03 C2 C1 C25 C26 negativ -COY chir_04 C3 C2 C30 C4 positiv -COY chir_05 C6 N22 C5 C7 negativ -COY chir_06 C7 C6 C36 C37 negativ -COY chir_07 C8 C7 C41 C9 positiv -COY chir_08 C11 N23 C10 C12 negativ -COY chir_09 C12 C11 C46 C47 negativ -COY chir_10 C13 C12 C48 C14 positiv -COY chir_11 C16 N24 C15 C17 negativ -COY chir_12 C17 C16 C54 C55 positiv -COY chir_13 C18 C17 C60 C19 negativ -COY chir_14 C19 N24 C1 C18 negativ -COY chir_15 C2P C1P C3P O3 negativ -COY chir_16 C3R O2 C2R C4R negativ -COY chir_17 C2R C3R O7R C1R negativ -COY chir_18 C1R C2R O6R N1B positiv -COY chir_19 C4R C3R O6R C5R positiv +COY chir_1 C1 N21 C19 C2 negative +COY chir_2 C2 C1 C3 C26 positive +COY chir_3 C3 C4 C2 C30 positive +COY chir_4 C7 C6 C8 C37 positive +COY chir_5 C8 C9 C7 C41 positive +COY chir_6 C12 C11 C13 C46 both +COY chir_7 C13 C14 C12 C48 positive +COY chir_8 C17 C16 C18 C55 negative +COY chir_9 C18 C19 C17 C60 negative +COY chir_10 C19 N24 C1 C18 negative +COY chir_11 C2P O3 C1P C3P negative +COY chir_12 P O2 O3 O5 both +COY chir_13 C3R O2 C4R C2R positive +COY chir_14 C2R O7R C1R C3R negative +COY chir_15 C1R O6R N1B C2R positive +COY chir_16 C4R O6R C3R C5R negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -COY plan-1 N21 0.020 -COY plan-1 CO 0.020 -COY plan-1 C1 0.020 -COY plan-1 C4 0.020 -COY plan-2 N22 0.020 -COY plan-2 CO 0.020 -COY plan-2 C6 0.020 -COY plan-2 C9 0.020 -COY plan-3 N23 0.020 -COY plan-3 CO 0.020 -COY plan-3 C11 0.020 -COY plan-3 C14 0.020 -COY plan-4 C27 0.020 -COY plan-4 C26 0.020 -COY plan-4 O28 0.020 -COY plan-4 N29 0.020 -COY plan-4 H292 0.020 -COY plan-4 H291 0.020 -COY plan-5 N29 0.020 -COY plan-5 C27 0.020 -COY plan-5 H291 0.020 -COY plan-5 H292 0.020 -COY plan-6 C32 0.020 -COY plan-6 C31 0.020 -COY plan-6 O34 0.020 -COY plan-6 N33 0.020 -COY plan-6 H332 0.020 -COY plan-6 H331 0.020 -COY plan-7 N33 0.020 -COY plan-7 C32 0.020 -COY plan-7 H331 0.020 -COY plan-7 H332 0.020 -COY plan-8 C4 0.020 -COY plan-8 N21 0.020 -COY plan-8 C3 0.020 -COY plan-8 C5 0.020 -COY plan-9 C5 0.020 -COY plan-9 C4 0.020 -COY plan-9 C35 0.020 -COY plan-9 C6 0.020 -COY plan-10 C38 0.020 -COY plan-10 C37 0.020 -COY plan-10 O39 0.020 -COY plan-10 N40 0.020 -COY plan-10 H402 0.020 -COY plan-10 H401 0.020 -COY plan-11 N40 0.020 -COY plan-11 C38 0.020 -COY plan-11 H401 0.020 -COY plan-11 H402 0.020 -COY plan-12 C43 0.020 -COY plan-12 C42 0.020 -COY plan-12 O44 0.020 -COY plan-12 N45 0.020 -COY plan-12 H452 0.020 -COY plan-12 H451 0.020 -COY plan-13 N45 0.020 -COY plan-13 C43 0.020 -COY plan-13 H451 0.020 -COY plan-13 H452 0.020 -COY plan-14 C9 0.020 -COY plan-14 N22 0.020 -COY plan-14 C8 0.020 -COY plan-14 C10 0.020 -COY plan-14 H10 0.020 -COY plan-15 C10 0.020 -COY plan-15 C9 0.020 -COY plan-15 C11 0.020 -COY plan-15 H10 0.020 -COY plan-16 C50 0.020 -COY plan-16 C49 0.020 -COY plan-16 O51 0.020 -COY plan-16 N52 0.020 -COY plan-16 H522 0.020 -COY plan-16 H521 0.020 -COY plan-17 N52 0.020 -COY plan-17 C50 0.020 -COY plan-17 H521 0.020 -COY plan-17 H522 0.020 -COY plan-18 C14 0.020 -COY plan-18 N23 0.020 -COY plan-18 C13 0.020 -COY plan-18 C15 0.020 -COY plan-19 C15 0.020 -COY plan-19 C14 0.020 -COY plan-19 C53 0.020 -COY plan-19 C16 0.020 -COY plan-20 C57 0.020 -COY plan-20 C56 0.020 -COY plan-20 O58 0.020 -COY plan-20 N59 0.020 -COY plan-20 H59 0.020 -COY plan-21 N59 0.020 -COY plan-21 C57 0.020 -COY plan-21 C1P 0.020 -COY plan-21 H59 0.020 -COY plan-22 C61 0.020 -COY plan-22 C60 0.020 -COY plan-22 O63 0.020 -COY plan-22 N62 0.020 -COY plan-22 H622 0.020 -COY plan-22 H621 0.020 -COY plan-23 N62 0.020 -COY plan-23 C61 0.020 -COY plan-23 H621 0.020 -COY plan-23 H622 0.020 -COY plan-24 N1B 0.020 -COY plan-24 C1R 0.020 -COY plan-24 C8B 0.020 -COY plan-24 C2B 0.020 -COY plan-24 N3B 0.020 -COY plan-24 C9B 0.020 -COY plan-24 C7B 0.020 -COY plan-24 C4B 0.020 -COY plan-24 C5B 0.020 -COY plan-24 C6B 0.020 -COY plan-24 H2B 0.020 -COY plan-24 H4B 0.020 -COY plan-24 C5M 0.020 -COY plan-24 C6M 0.020 -COY plan-24 H7B 0.020 -COY plan-25 N6A 0.020 -COY plan-25 C6A 0.020 -COY plan-25 H6A1 0.020 -COY plan-25 H6A2 0.020 -COY plan-26 C6A 0.020 -COY plan-26 N6A 0.020 -COY plan-26 C5A 0.020 -COY plan-26 N1A 0.020 -COY plan-26 N3A 0.020 -COY plan-26 C2A 0.020 -COY plan-26 N7A 0.020 -COY plan-26 C4A 0.020 -COY plan-26 C8A 0.020 -COY plan-26 N9A 0.020 -COY plan-26 H8A 0.020 -COY plan-26 C71 0.020 -COY plan-26 H2A 0.020 -COY plan-26 H6A2 0.020 -COY plan-26 H6A1 0.020 +COY plan-29 CO 0.060 +COY plan-29 N21 0.060 +COY plan-29 C1 0.060 +COY plan-29 C4 0.060 +COY plan-30 CO 0.060 +COY plan-30 N22 0.060 +COY plan-30 C6 0.060 +COY plan-30 C9 0.060 +COY plan-31 CO 0.060 +COY plan-31 N23 0.060 +COY plan-31 C11 0.060 +COY plan-31 C14 0.060 +COY plan-32 CO 0.060 +COY plan-32 N24 0.060 +COY plan-32 C16 0.060 +COY plan-32 C19 0.060 +COY plan-1 C4A 0.020 +COY plan-1 C5A 0.020 +COY plan-1 C6A 0.020 +COY plan-1 C71 0.020 +COY plan-1 C8A 0.020 +COY plan-1 H8A 0.020 +COY plan-1 N3A 0.020 +COY plan-1 N7A 0.020 +COY plan-1 N9A 0.020 +COY plan-2 C2A 0.020 +COY plan-2 C4A 0.020 +COY plan-2 C5A 0.020 +COY plan-2 C6A 0.020 +COY plan-2 H2A 0.020 +COY plan-2 N1A 0.020 +COY plan-2 N3A 0.020 +COY plan-2 N6A 0.020 +COY plan-2 N7A 0.020 +COY plan-2 N9A 0.020 +COY plan-3 C1R 0.020 +COY plan-3 C2B 0.020 +COY plan-3 C4B 0.020 +COY plan-3 C7B 0.020 +COY plan-3 C8B 0.020 +COY plan-3 C9B 0.020 +COY plan-3 H2B 0.020 +COY plan-3 N1B 0.020 +COY plan-3 N3B 0.020 +COY plan-4 C4B 0.020 +COY plan-4 C5B 0.020 +COY plan-4 C5M 0.020 +COY plan-4 C6B 0.020 +COY plan-4 C6M 0.020 +COY plan-4 C7B 0.020 +COY plan-4 C8B 0.020 +COY plan-4 C9B 0.020 +COY plan-4 H4B 0.020 +COY plan-4 H7B 0.020 +COY plan-4 N1B 0.020 +COY plan-4 N3B 0.020 +COY plan-5 C26 0.020 +COY plan-5 C27 0.020 +COY plan-5 N29 0.020 +COY plan-5 O28 0.020 +COY plan-6 C27 0.020 +COY plan-6 H291 0.020 +COY plan-6 H292 0.020 +COY plan-6 N29 0.020 +COY plan-7 C31 0.020 +COY plan-7 C32 0.020 +COY plan-7 N33 0.020 +COY plan-7 O34 0.020 +COY plan-8 C32 0.020 +COY plan-8 H331 0.020 +COY plan-8 H332 0.020 +COY plan-8 N33 0.020 +COY plan-9 C3 0.020 +COY plan-9 C4 0.020 +COY plan-9 C5 0.020 +COY plan-9 N21 0.020 +COY plan-10 C35 0.020 +COY plan-10 C4 0.020 +COY plan-10 C5 0.020 +COY plan-10 C6 0.020 +COY plan-11 C5 0.020 +COY plan-11 C6 0.020 +COY plan-11 C7 0.020 +COY plan-11 N22 0.020 +COY plan-12 C37 0.020 +COY plan-12 C38 0.020 +COY plan-12 N40 0.020 +COY plan-12 O39 0.020 +COY plan-13 C38 0.020 +COY plan-13 H401 0.020 +COY plan-13 H402 0.020 +COY plan-13 N40 0.020 +COY plan-14 C42 0.020 +COY plan-14 C43 0.020 +COY plan-14 N45 0.020 +COY plan-14 O44 0.020 +COY plan-15 C43 0.020 +COY plan-15 H451 0.020 +COY plan-15 H452 0.020 +COY plan-15 N45 0.020 +COY plan-16 C10 0.020 +COY plan-16 C8 0.020 +COY plan-16 C9 0.020 +COY plan-16 N22 0.020 +COY plan-17 C10 0.020 +COY plan-17 C11 0.020 +COY plan-17 C9 0.020 +COY plan-17 H10 0.020 +COY plan-18 C10 0.020 +COY plan-18 C11 0.020 +COY plan-18 C12 0.020 +COY plan-18 N23 0.020 +COY plan-19 C49 0.020 +COY plan-19 C50 0.020 +COY plan-19 N52 0.020 +COY plan-19 O51 0.020 +COY plan-20 C50 0.020 +COY plan-20 H521 0.020 +COY plan-20 H522 0.020 +COY plan-20 N52 0.020 +COY plan-21 C13 0.020 +COY plan-21 C14 0.020 +COY plan-21 C15 0.020 +COY plan-21 N23 0.020 +COY plan-22 C14 0.020 +COY plan-22 C15 0.020 +COY plan-22 C16 0.020 +COY plan-22 C53 0.020 +COY plan-23 C15 0.020 +COY plan-23 C16 0.020 +COY plan-23 C17 0.020 +COY plan-23 N24 0.020 +COY plan-24 C56 0.020 +COY plan-24 C57 0.020 +COY plan-24 N59 0.020 +COY plan-24 O58 0.020 +COY plan-25 C1P 0.020 +COY plan-25 C57 0.020 +COY plan-25 H59 0.020 +COY plan-25 N59 0.020 +COY plan-26 C60 0.020 +COY plan-26 C61 0.020 +COY plan-26 N62 0.020 +COY plan-26 O63 0.020 +COY plan-27 C61 0.020 +COY plan-27 H621 0.020 +COY plan-27 H622 0.020 +COY plan-27 N62 0.020 +COY plan-28 C6A 0.020 +COY plan-28 H6A1 0.020 +COY plan-28 H6A2 0.020 +COY plan-28 N6A 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +COY ring-1 N21 NO +COY ring-1 C1 NO +COY ring-1 C2 NO +COY ring-1 C3 NO +COY ring-1 C4 NO +COY ring-2 C5A YES +COY ring-2 N7A YES +COY ring-2 C8A YES +COY ring-2 N9A YES +COY ring-2 C4A YES +COY ring-3 C6A YES +COY ring-3 C5A YES +COY ring-3 C4A YES +COY ring-3 N3A YES +COY ring-3 C2A YES +COY ring-3 N1A YES +COY ring-4 N22 NO +COY ring-4 C6 NO +COY ring-4 C7 NO +COY ring-4 C8 NO +COY ring-4 C9 NO +COY ring-5 N23 NO +COY ring-5 C11 NO +COY ring-5 C12 NO +COY ring-5 C13 NO +COY ring-5 C14 NO +COY ring-6 N24 NO +COY ring-6 C16 NO +COY ring-6 C17 NO +COY ring-6 C18 NO +COY ring-6 C19 NO +COY ring-7 C3R NO +COY ring-7 C2R NO +COY ring-7 C1R NO +COY ring-7 O6R NO +COY ring-7 C4R NO +COY ring-8 N1B YES +COY ring-8 C8B YES +COY ring-8 C2B YES +COY ring-8 N3B YES +COY ring-8 C9B YES +COY ring-9 C8B YES +COY ring-9 C9B YES +COY ring-9 C4B YES +COY ring-9 C5B YES +COY ring-9 C6B YES +COY ring-9 C7B YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +COY acedrg 311 'dictionary generator' +COY 'acedrg_database' 12 'data source' +COY rdkit 2019.09.1 'Chemoinformatics tool' +COY servalcat 0.4.93 'optimization tool' +COY metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CPO.cif b/c/CPO.cif new file mode 100644 index 000000000..e2c90d4a4 --- /dev/null +++ b/c/CPO.cif @@ -0,0 +1,759 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +CPO CPO COPROGEN NON-POLYMER 107 54 . + +data_comp_CPO +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +CPO FE FE FE FE 3.00 0.210 1.766 -0.919 +CPO C1 C1 C CR6 0 4.542 -1.579 -3.562 +CPO C2 C2 C CH1 0 4.788 -0.187 -2.986 +CPO C3 C3 C CH2 0 5.078 0.904 -4.044 +CPO C4 C4 C CH2 0 4.890 2.369 -3.618 +CPO C5 C5 C CH2 0 3.461 2.914 -3.339 +CPO N1 N1 N NH0 0 2.754 2.410 -2.152 +CPO C6 C6 C C 0 3.025 2.460 -0.795 +CPO O1 O1 O O 0 4.240 -1.741 -4.753 +CPO N2 N2 N NR16 0 5.789 -0.248 -1.912 +CPO O2 O2 O OC -1 1.659 1.775 -2.497 +CPO O3 O3 O O 0 2.182 2.005 -0.015 +CPO C7 C7 C CR6 0 5.928 -1.286 -1.084 +CPO C8 C8 C CH1 0 4.994 -2.470 -1.291 +CPO C9 C9 C CH2 0 3.764 -2.392 -0.355 +CPO C10 C10 C CH2 0 2.434 -3.037 -0.812 +CPO C11 C11 C CH2 0 1.467 -2.195 -1.682 +CPO O4 O4 O O 0 6.776 -1.326 -0.184 +CPO N3 N3 N NR16 0 4.648 -2.597 -2.709 +CPO C12 C12 C CH3 0 4.213 2.664 2.241 +CPO C13 C13 C C 0 4.894 3.001 0.936 +CPO C14 C14 C CH2 0 6.399 3.215 1.015 +CPO C15 C15 C CH2 0 7.210 1.933 0.932 +CPO O5 O5 O OH1 0 8.194 2.006 -0.089 +CPO C16 C16 C C1 0 4.304 3.038 -0.266 +CPO N4 N4 N NH0 0 1.113 -0.877 -1.149 +CPO C17 C17 C C 0 0.688 -0.518 0.096 +CPO C18 C18 C C1 0 -0.197 -1.328 0.990 +CPO C19 C19 C C 0 -1.211 -2.174 0.752 +CPO C20 C20 C CH2 0 -1.727 -3.074 1.882 +CPO C21 C21 C CH2 0 -2.578 -2.426 2.954 +CPO O6 O6 O O 0 -3.727 -1.751 2.367 +CPO O7 O7 O OC -1 1.134 0.082 -2.041 +CPO O8 O8 O O 0 1.062 0.583 0.503 +CPO C23 C23 C C 0 -4.494 -0.968 3.132 +CPO C24 C24 C CH1 0 -5.558 -0.254 2.299 +CPO C25 C25 C CH2 0 -5.268 1.220 1.921 +CPO C26 C26 C CH2 0 -3.834 1.819 1.966 +CPO C27 C27 C CH2 0 -2.698 1.156 1.160 +CPO N5 N5 N NH0 0 -2.085 1.924 0.077 +CPO C28 C28 C C 0 -2.482 2.107 -1.230 +CPO C29 C29 C C1 0 -3.900 1.847 -1.654 +CPO C30 C30 C C 0 -4.611 2.134 -2.754 +CPO C31 C31 C CH2 0 -6.070 1.712 -2.816 +CPO C32 C32 C CH2 0 -7.015 2.682 -2.133 +CPO O9 O9 O OH1 0 -8.350 2.203 -2.165 +CPO O10 O10 O O 0 -4.378 -0.831 4.319 +CPO O11 O11 O OC -1 -0.965 2.482 0.457 +CPO O12 O12 O O 0 -1.585 2.356 -2.040 +CPO C33 C33 C CH3 0 -4.116 2.868 -3.977 +CPO N6 N6 N NH1 0 -6.831 -0.438 2.990 +CPO C34 C34 C C 0 -7.630 -1.502 2.826 +CPO O13 O13 O O 0 -7.331 -2.465 2.091 +CPO C35 C35 C CH3 0 -8.954 -1.498 3.585 +CPO "CJ'" CJ' C CH3 0 -2.003 -2.265 -0.530 +CPO H21 H21 H H 0 3.935 0.053 -2.575 +CPO H31 H31 H H 0 4.515 0.744 -4.826 +CPO H32 H32 H H 0 6.009 0.784 -4.321 +CPO H41 H41 H H 0 5.294 2.935 -4.308 +CPO H42 H42 H H 0 5.447 2.533 -2.833 +CPO H51 H51 H H 0 2.923 2.730 -4.121 +CPO H52 H52 H H 0 3.526 3.873 -3.262 +CPO HN21 HN21 H H 0 6.326 0.426 -1.799 +CPO H81 H81 H H 0 5.483 -3.273 -1.018 +CPO H91 H91 H H 0 3.599 -1.448 -0.155 +CPO H92 H92 H H 0 4.037 -2.820 0.481 +CPO H101 H101 H H 0 1.947 -3.327 -0.012 +CPO H102 H102 H H 0 2.636 -3.867 -1.292 +CPO H111 H111 H H 0 0.662 -2.704 -1.810 +CPO H112 H112 H H 0 1.873 -2.080 -2.549 +CPO HN31 HN31 H H 0 4.521 -3.403 -3.007 +CPO H121 H121 H H 0 4.862 2.602 2.960 +CPO H122 H122 H H 0 3.755 1.815 2.157 +CPO H123 H123 H H 0 3.567 3.354 2.455 +CPO H141 H141 H H 0 6.618 3.667 1.853 +CPO H142 H142 H H 0 6.678 3.807 0.289 +CPO H151 H151 H H 0 6.616 1.177 0.751 +CPO H152 H152 H H 0 7.650 1.771 1.790 +CPO H05 H05 H H 0 8.621 1.276 -0.111 +CPO H161 H161 H H 0 4.722 3.591 -0.892 +CPO H181 H181 H H 0 0.020 -1.192 1.890 +CPO H201 H201 H H 0 -0.954 -3.480 2.327 +CPO H202 H202 H H 0 -2.249 -3.808 1.494 +CPO H211 H211 H H 0 -2.039 -1.777 3.454 +CPO H212 H212 H H 0 -2.895 -3.107 3.583 +CPO H241 H241 H H 0 -5.613 -0.718 1.420 +CPO H251 H251 H H 0 -5.826 1.783 2.496 +CPO H252 H252 H H 0 -5.601 1.349 1.010 +CPO H261 H261 H H 0 -3.549 1.846 2.905 +CPO H262 H262 H H 0 -3.890 2.756 1.676 +CPO H271 H271 H H 0 -3.036 0.337 0.782 +CPO H272 H272 H H 0 -2.008 0.909 1.788 +CPO H292 H292 H H 0 -4.362 1.356 -1.008 +CPO H311 H311 H H 0 -6.168 0.835 -2.396 +CPO H312 H312 H H 0 -6.343 1.618 -3.750 +CPO H321 H321 H H 0 -6.972 3.550 -2.580 +CPO H322 H322 H H 0 -6.739 2.806 -1.203 +CPO H09 H09 H H 0 -8.852 2.763 -1.778 +CPO H331 H331 H H 0 -3.217 3.191 -3.833 +CPO H332 H332 H H 0 -4.694 3.625 -4.162 +CPO H333 H333 H H 0 -4.120 2.269 -4.739 +CPO HN61 HN61 H H 0 -7.053 0.181 3.571 +CPO H351 H351 H H 0 -9.150 -0.608 3.913 +CPO H352 H352 H H 0 -8.901 -2.110 4.334 +CPO H353 H353 H H 0 -9.668 -1.782 2.994 +CPO H191 H191 H H 0 -1.639 -1.654 -1.189 +CPO H192 H192 H H 0 -2.929 -2.032 -0.360 +CPO H193 H193 H H 0 -1.959 -3.169 -0.877 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CPO C1 C[6](C[6]N[6]CH)(N[6]C[6]H)(O){1|C<3>,1|C<4>,2|H<1>} +CPO C2 C[6](C[6]N[6]O)(N[6]C[6]H)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>} +CPO C3 C(C[6]C[6]N[6]H)(CCHH)(H)2 +CPO C4 C(CC[6]HH)(CHHN)(H)2 +CPO C5 C(CCHH)(NCO)(H)2 +CPO N1 N(CCHH)(CCO)(O) +CPO C6 C(CCH)(NCO)(O) +CPO O1 O(C[6]C[6]N[6]) +CPO N2 N[6](C[6]C[6]CH)(C[6]C[6]O)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>} +CPO O2 O(NCC) +CPO O3 O(CCN) +CPO C7 C[6](C[6]N[6]CH)(N[6]C[6]H)(O){1|C<3>,1|C<4>,2|H<1>} +CPO C8 C[6](C[6]N[6]O)(N[6]C[6]H)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>} +CPO C9 C(C[6]C[6]N[6]H)(CCHH)(H)2 +CPO C10 C(CC[6]HH)(CHHN)(H)2 +CPO C11 C(CCHH)(NCO)(H)2 +CPO O4 O(C[6]C[6]N[6]) +CPO N3 N[6](C[6]C[6]CH)(C[6]C[6]O)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>} +CPO C12 C(CCC)(H)3 +CPO C13 C(CCHH)(CH3)(CCH) +CPO C14 C(CHHO)(CCC)(H)2 +CPO C15 C(CCHH)(OH)(H)2 +CPO O5 O(CCHH)(H) +CPO C16 C(CCC)(CNO)(H) +CPO N4 N(CCHH)(CCO)(O) +CPO C17 C(CCH)(NCO)(O) +CPO C18 C(CCC)(CNO)(H) +CPO C19 C(CCHH)(CH3)(CCH) +CPO C20 C(CHHO)(CCC)(H)2 +CPO C21 C(CCHH)(OC)(H)2 +CPO O6 O(CCHH)(CCO) +CPO O7 O(NCC) +CPO O8 O(CCN) +CPO C23 C(CCHN)(OC)(O) +CPO C24 C(CCHH)(COO)(NCH)(H) +CPO C25 C(CCHH)(CCHN)(H)2 +CPO C26 C(CCHH)(CHHN)(H)2 +CPO C27 C(CCHH)(NCO)(H)2 +CPO N5 N(CCHH)(CCO)(O) +CPO C28 C(CCH)(NCO)(O) +CPO C29 C(CCC)(CNO)(H) +CPO C30 C(CCHH)(CH3)(CCH) +CPO C31 C(CHHO)(CCC)(H)2 +CPO C32 C(CCHH)(OH)(H)2 +CPO O9 O(CCHH)(H) +CPO O10 O(CCO) +CPO O11 O(NCC) +CPO O12 O(CCN) +CPO C33 C(CCC)(H)3 +CPO N6 N(CCCH)(CCO)(H) +CPO C34 C(CH3)(NCH)(O) +CPO O13 O(CCN) +CPO C35 C(CNO)(H)3 +CPO "CJ'" C(CCC)(H)3 +CPO H21 H(C[6]C[6]N[6]C) +CPO H31 H(CC[6]CH) +CPO H32 H(CC[6]CH) +CPO H41 H(CCCH) +CPO H42 H(CCCH) +CPO H51 H(CCHN) +CPO H52 H(CCHN) +CPO HN21 H(N[6]C[6]2) +CPO H81 H(C[6]C[6]N[6]C) +CPO H91 H(CC[6]CH) +CPO H92 H(CC[6]CH) +CPO H101 H(CCCH) +CPO H102 H(CCCH) +CPO H111 H(CCHN) +CPO H112 H(CCHN) +CPO HN31 H(N[6]C[6]2) +CPO H121 H(CCHH) +CPO H122 H(CCHH) +CPO H123 H(CCHH) +CPO H141 H(CCCH) +CPO H142 H(CCCH) +CPO H151 H(CCHO) +CPO H152 H(CCHO) +CPO H05 H(OC) +CPO H161 H(CCC) +CPO H181 H(CCC) +CPO H201 H(CCCH) +CPO H202 H(CCCH) +CPO H211 H(CCHO) +CPO H212 H(CCHO) +CPO H241 H(CCCN) +CPO H251 H(CCCH) +CPO H252 H(CCCH) +CPO H261 H(CCCH) +CPO H262 H(CCCH) +CPO H271 H(CCHN) +CPO H272 H(CCHN) +CPO H292 H(CCC) +CPO H311 H(CCCH) +CPO H312 H(CCCH) +CPO H321 H(CCHO) +CPO H322 H(CCHO) +CPO H09 H(OC) +CPO H331 H(CCHH) +CPO H332 H(CCHH) +CPO H333 H(CCHH) +CPO HN61 H(NCC) +CPO H351 H(CCHH) +CPO H352 H(CCHH) +CPO H353 H(CCHH) +CPO H191 H(CCHH) +CPO H192 H(CCHH) +CPO H193 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +CPO O2 FE SINGLE n 2.02 0.1 2.02 0.1 +CPO O3 FE SINGLE n 2.02 0.1 2.02 0.1 +CPO FE O7 SINGLE n 2.02 0.1 2.02 0.1 +CPO FE O8 SINGLE n 2.02 0.1 2.02 0.1 +CPO FE O11 SINGLE n 2.02 0.1 2.02 0.1 +CPO FE O12 SINGLE n 2.02 0.1 2.02 0.1 +CPO C1 C2 SINGLE n 1.517 0.0100 1.517 0.0100 +CPO C1 O1 DOUBLE n 1.237 0.0100 1.237 0.0100 +CPO C1 N3 SINGLE n 1.327 0.0100 1.327 0.0100 +CPO C2 C3 SINGLE n 1.538 0.0100 1.538 0.0100 +CPO C2 N2 SINGLE n 1.459 0.0100 1.459 0.0100 +CPO C3 C4 SINGLE n 1.518 0.0200 1.518 0.0200 +CPO C4 C5 SINGLE n 1.521 0.0200 1.521 0.0200 +CPO C5 N1 SINGLE n 1.455 0.0111 1.455 0.0111 +CPO N1 C6 SINGLE n 1.341 0.0200 1.341 0.0200 +CPO N1 O2 SINGLE n 1.298 0.0200 1.298 0.0200 +CPO C6 O3 DOUBLE n 1.230 0.0113 1.230 0.0113 +CPO C6 C16 SINGLE n 1.475 0.0163 1.475 0.0163 +CPO N2 C7 SINGLE n 1.327 0.0100 1.327 0.0100 +CPO C7 C8 SINGLE n 1.517 0.0100 1.517 0.0100 +CPO C7 O4 DOUBLE n 1.237 0.0100 1.237 0.0100 +CPO C8 C9 SINGLE n 1.538 0.0100 1.538 0.0100 +CPO C8 N3 SINGLE n 1.459 0.0100 1.459 0.0100 +CPO C9 C10 SINGLE n 1.518 0.0200 1.518 0.0200 +CPO C10 C11 SINGLE n 1.521 0.0200 1.521 0.0200 +CPO C11 N4 SINGLE n 1.455 0.0111 1.455 0.0111 +CPO C12 C13 SINGLE n 1.503 0.0100 1.503 0.0100 +CPO C13 C14 SINGLE n 1.510 0.0100 1.510 0.0100 +CPO C13 C16 DOUBLE n 1.330 0.0100 1.330 0.0100 +CPO C14 C15 SINGLE n 1.514 0.0104 1.514 0.0104 +CPO C15 O5 SINGLE n 1.418 0.0189 1.418 0.0189 +CPO N4 C17 SINGLE n 1.341 0.0200 1.341 0.0200 +CPO N4 O7 SINGLE n 1.298 0.0200 1.298 0.0200 +CPO C17 C18 SINGLE n 1.475 0.0163 1.475 0.0163 +CPO C17 O8 DOUBLE n 1.230 0.0113 1.230 0.0113 +CPO C18 C19 DOUBLE n 1.330 0.0100 1.330 0.0100 +CPO C19 C20 SINGLE n 1.518 0.0132 1.518 0.0132 +CPO C19 "CJ'" SINGLE n 1.503 0.0100 1.503 0.0100 +CPO C20 C21 SINGLE n 1.510 0.0100 1.510 0.0100 +CPO C21 O6 SINGLE n 1.452 0.0100 1.452 0.0100 +CPO O6 C23 SINGLE n 1.329 0.0102 1.329 0.0102 +CPO C23 C24 SINGLE n 1.519 0.0124 1.519 0.0124 +CPO C23 O10 DOUBLE n 1.198 0.0100 1.198 0.0100 +CPO C24 C25 SINGLE n 1.537 0.0103 1.537 0.0103 +CPO C24 N6 SINGLE n 1.451 0.0100 1.451 0.0100 +CPO C25 C26 SINGLE n 1.520 0.0200 1.520 0.0200 +CPO C26 C27 SINGLE n 1.521 0.0200 1.521 0.0200 +CPO C27 N5 SINGLE n 1.455 0.0111 1.455 0.0111 +CPO N5 C28 SINGLE n 1.341 0.0200 1.341 0.0200 +CPO N5 O11 SINGLE n 1.298 0.0200 1.298 0.0200 +CPO C28 C29 SINGLE n 1.475 0.0163 1.475 0.0163 +CPO C28 O12 DOUBLE n 1.230 0.0113 1.230 0.0113 +CPO C29 C30 DOUBLE n 1.330 0.0100 1.330 0.0100 +CPO C30 C31 SINGLE n 1.510 0.0100 1.510 0.0100 +CPO C30 C33 SINGLE n 1.503 0.0100 1.503 0.0100 +CPO C31 C32 SINGLE n 1.514 0.0104 1.514 0.0104 +CPO C32 O9 SINGLE n 1.418 0.0189 1.418 0.0189 +CPO N6 C34 SINGLE n 1.328 0.0113 1.328 0.0113 +CPO C34 O13 DOUBLE n 1.238 0.0200 1.238 0.0200 +CPO C34 C35 SINGLE n 1.511 0.0200 1.511 0.0200 +CPO C2 H21 SINGLE n 1.092 0.0100 0.979 0.0200 +CPO C3 H31 SINGLE n 1.092 0.0100 0.978 0.0154 +CPO C3 H32 SINGLE n 1.092 0.0100 0.978 0.0154 +CPO C4 H41 SINGLE n 1.092 0.0100 0.980 0.0169 +CPO C4 H42 SINGLE n 1.092 0.0100 0.980 0.0169 +CPO C5 H51 SINGLE n 1.092 0.0100 0.965 0.0200 +CPO C5 H52 SINGLE n 1.092 0.0100 0.965 0.0200 +CPO N2 HN21 SINGLE n 1.013 0.0120 0.867 0.0200 +CPO C8 H81 SINGLE n 1.092 0.0100 0.979 0.0200 +CPO C9 H91 SINGLE n 1.092 0.0100 0.978 0.0154 +CPO C9 H92 SINGLE n 1.092 0.0100 0.978 0.0154 +CPO C10 H101 SINGLE n 1.092 0.0100 0.980 0.0169 +CPO C10 H102 SINGLE n 1.092 0.0100 0.980 0.0169 +CPO C11 H111 SINGLE n 1.092 0.0100 0.965 0.0200 +CPO C11 H112 SINGLE n 1.092 0.0100 0.965 0.0200 +CPO N3 HN31 SINGLE n 1.013 0.0120 0.867 0.0200 +CPO C12 H121 SINGLE n 1.092 0.0100 0.969 0.0191 +CPO C12 H122 SINGLE n 1.092 0.0100 0.969 0.0191 +CPO C12 H123 SINGLE n 1.092 0.0100 0.969 0.0191 +CPO C14 H141 SINGLE n 1.092 0.0100 0.977 0.0121 +CPO C14 H142 SINGLE n 1.092 0.0100 0.977 0.0121 +CPO C15 H151 SINGLE n 1.092 0.0100 0.978 0.0156 +CPO C15 H152 SINGLE n 1.092 0.0100 0.978 0.0156 +CPO O5 H05 SINGLE n 0.972 0.0180 0.846 0.0200 +CPO C16 H161 SINGLE n 1.085 0.0150 0.935 0.0103 +CPO C18 H181 SINGLE n 1.085 0.0150 0.935 0.0103 +CPO C20 H201 SINGLE n 1.092 0.0100 0.979 0.0156 +CPO C20 H202 SINGLE n 1.092 0.0100 0.979 0.0156 +CPO C21 H211 SINGLE n 1.092 0.0100 0.980 0.0149 +CPO C21 H212 SINGLE n 1.092 0.0100 0.980 0.0149 +CPO C24 H241 SINGLE n 1.092 0.0100 0.995 0.0153 +CPO C25 H251 SINGLE n 1.092 0.0100 0.980 0.0200 +CPO C25 H252 SINGLE n 1.092 0.0100 0.980 0.0200 +CPO C26 H261 SINGLE n 1.092 0.0100 0.982 0.0161 +CPO C26 H262 SINGLE n 1.092 0.0100 0.982 0.0161 +CPO C27 H271 SINGLE n 1.092 0.0100 0.965 0.0200 +CPO C27 H272 SINGLE n 1.092 0.0100 0.965 0.0200 +CPO C29 H292 SINGLE n 1.085 0.0150 0.935 0.0103 +CPO C31 H311 SINGLE n 1.092 0.0100 0.977 0.0121 +CPO C31 H312 SINGLE n 1.092 0.0100 0.977 0.0121 +CPO C32 H321 SINGLE n 1.092 0.0100 0.978 0.0156 +CPO C32 H322 SINGLE n 1.092 0.0100 0.978 0.0156 +CPO O9 H09 SINGLE n 0.972 0.0180 0.846 0.0200 +CPO C33 H331 SINGLE n 1.092 0.0100 0.969 0.0191 +CPO C33 H332 SINGLE n 1.092 0.0100 0.969 0.0191 +CPO C33 H333 SINGLE n 1.092 0.0100 0.969 0.0191 +CPO N6 HN61 SINGLE n 1.013 0.0120 0.872 0.0200 +CPO C35 H351 SINGLE n 1.092 0.0100 0.969 0.0173 +CPO C35 H352 SINGLE n 1.092 0.0100 0.969 0.0173 +CPO C35 H353 SINGLE n 1.092 0.0100 0.969 0.0173 +CPO "CJ'" H191 SINGLE n 1.092 0.0100 0.969 0.0191 +CPO "CJ'" H192 SINGLE n 1.092 0.0100 0.969 0.0191 +CPO "CJ'" H193 SINGLE n 1.092 0.0100 0.969 0.0191 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +CPO FE O2 N1 109.47 5.0 +CPO FE O3 C6 109.47 5.0 +CPO FE O7 N4 109.47 5.0 +CPO FE O8 C17 109.47 5.0 +CPO FE O11 N5 109.47 5.0 +CPO FE O12 C28 109.47 5.0 +CPO C2 C1 O1 119.788 1.50 +CPO C2 C1 N3 117.169 1.71 +CPO O1 C1 N3 123.043 1.50 +CPO C1 C2 C3 111.679 1.50 +CPO C1 C2 N2 112.033 1.50 +CPO C1 C2 H21 107.038 3.00 +CPO C3 C2 N2 111.494 1.50 +CPO C3 C2 H21 105.627 3.00 +CPO N2 C2 H21 108.415 3.00 +CPO C2 C3 C4 115.450 1.50 +CPO C2 C3 H31 107.375 3.00 +CPO C2 C3 H32 107.375 3.00 +CPO C4 C3 H31 108.403 1.50 +CPO C4 C3 H32 108.403 1.50 +CPO H31 C3 H32 107.742 1.97 +CPO C3 C4 C5 111.658 3.00 +CPO C3 C4 H41 108.836 1.50 +CPO C3 C4 H42 108.836 1.50 +CPO C5 C4 H41 108.801 1.50 +CPO C5 C4 H42 108.801 1.50 +CPO H41 C4 H42 107.188 3.00 +CPO C4 C5 N1 112.266 2.83 +CPO C4 C5 H51 109.155 1.50 +CPO C4 C5 H52 109.155 1.50 +CPO N1 C5 H51 109.678 1.50 +CPO N1 C5 H52 109.678 1.50 +CPO H51 C5 H52 108.421 1.50 +CPO C5 N1 C6 121.975 3.00 +CPO C5 N1 O2 114.479 2.93 +CPO C6 N1 O2 123.546 3.00 +CPO N1 C6 O3 122.862 2.42 +CPO N1 C6 C16 114.819 3.00 +CPO O3 C6 C16 122.319 3.00 +CPO C2 N2 C7 125.065 3.00 +CPO C2 N2 HN21 116.553 3.00 +CPO C7 N2 HN21 118.382 3.00 +CPO N2 C7 C8 117.169 1.71 +CPO N2 C7 O4 123.043 1.50 +CPO C8 C7 O4 119.788 1.50 +CPO C7 C8 C9 111.679 1.50 +CPO C7 C8 N3 112.033 1.50 +CPO C7 C8 H81 107.038 3.00 +CPO C9 C8 N3 111.494 1.50 +CPO C9 C8 H81 105.627 3.00 +CPO N3 C8 H81 108.415 3.00 +CPO C8 C9 C10 115.450 1.50 +CPO C8 C9 H91 107.375 3.00 +CPO C8 C9 H92 107.375 3.00 +CPO C10 C9 H91 108.403 1.50 +CPO C10 C9 H92 108.403 1.50 +CPO H91 C9 H92 107.742 1.97 +CPO C9 C10 C11 111.658 3.00 +CPO C9 C10 H101 108.836 1.50 +CPO C9 C10 H102 108.836 1.50 +CPO C11 C10 H101 108.801 1.50 +CPO C11 C10 H102 108.801 1.50 +CPO H101 C10 H102 107.188 3.00 +CPO C10 C11 N4 112.266 2.83 +CPO C10 C11 H111 109.155 1.50 +CPO C10 C11 H112 109.155 1.50 +CPO N4 C11 H111 109.678 1.50 +CPO N4 C11 H112 109.678 1.50 +CPO H111 C11 H112 108.421 1.50 +CPO C1 N3 C8 125.065 3.00 +CPO C1 N3 HN31 118.382 3.00 +CPO C8 N3 HN31 116.553 3.00 +CPO C13 C12 H121 109.593 1.50 +CPO C13 C12 H122 109.593 1.50 +CPO C13 C12 H123 109.593 1.50 +CPO H121 C12 H122 109.310 2.16 +CPO H121 C12 H123 109.310 2.16 +CPO H122 C12 H123 109.310 2.16 +CPO C12 C13 C14 115.142 1.50 +CPO C12 C13 C16 125.550 1.50 +CPO C14 C13 C16 119.309 1.50 +CPO C13 C14 C15 113.152 1.50 +CPO C13 C14 H141 109.016 1.50 +CPO C13 C14 H142 109.016 1.50 +CPO C15 C14 H141 108.978 1.50 +CPO C15 C14 H142 108.978 1.50 +CPO H141 C14 H142 107.892 1.50 +CPO C14 C15 O5 111.000 1.53 +CPO C14 C15 H151 109.428 1.50 +CPO C14 C15 H152 109.428 1.50 +CPO O5 C15 H151 109.258 1.50 +CPO O5 C15 H152 109.258 1.50 +CPO H151 C15 H152 108.018 1.50 +CPO C15 O5 H05 108.921 3.00 +CPO C6 C16 C13 125.777 3.00 +CPO C6 C16 H161 117.720 3.00 +CPO C13 C16 H161 116.503 1.50 +CPO C11 N4 C17 121.975 3.00 +CPO C11 N4 O7 114.479 2.93 +CPO C17 N4 O7 123.546 3.00 +CPO N4 C17 C18 114.819 3.00 +CPO N4 C17 O8 122.862 2.42 +CPO C18 C17 O8 122.319 3.00 +CPO C17 C18 C19 125.777 3.00 +CPO C17 C18 H181 117.720 3.00 +CPO C19 C18 H181 116.503 1.50 +CPO C18 C19 C20 119.309 1.50 +CPO C18 C19 "CJ'" 125.550 1.50 +CPO C20 C19 "CJ'" 115.142 1.50 +CPO C19 C20 C21 113.850 3.00 +CPO C19 C20 H201 109.016 1.50 +CPO C19 C20 H202 109.016 1.50 +CPO C21 C20 H201 108.483 1.50 +CPO C21 C20 H202 108.483 1.50 +CPO H201 C20 H202 107.892 1.50 +CPO C20 C21 O6 106.729 3.00 +CPO C20 C21 H211 110.056 1.50 +CPO C20 C21 H212 110.056 1.50 +CPO O6 C21 H211 109.607 2.13 +CPO O6 C21 H212 109.607 2.13 +CPO H211 C21 H212 108.496 1.95 +CPO C21 O6 C23 117.244 1.50 +CPO O6 C23 C24 111.346 1.78 +CPO O6 C23 O10 124.224 1.50 +CPO C24 C23 O10 124.429 1.80 +CPO C23 C24 C25 110.354 3.00 +CPO C23 C24 N6 110.135 3.00 +CPO C23 C24 H241 108.041 1.69 +CPO C25 C24 N6 112.790 2.23 +CPO C25 C24 H241 108.116 2.79 +CPO N6 C24 H241 108.375 1.76 +CPO C24 C25 C26 112.888 3.00 +CPO C24 C25 H251 108.657 1.50 +CPO C24 C25 H252 108.657 1.50 +CPO C26 C25 H251 108.721 1.50 +CPO C26 C25 H252 108.721 1.50 +CPO H251 C25 H252 107.655 1.50 +CPO C25 C26 C27 114.822 3.00 +CPO C25 C26 H261 109.216 1.64 +CPO C25 C26 H262 109.216 1.64 +CPO C27 C26 H261 108.518 1.50 +CPO C27 C26 H262 108.518 1.50 +CPO H261 C26 H262 107.958 2.23 +CPO C26 C27 N5 112.266 2.83 +CPO C26 C27 H271 109.148 1.50 +CPO C26 C27 H272 109.148 1.50 +CPO N5 C27 H271 109.678 1.50 +CPO N5 C27 H272 109.678 1.50 +CPO H271 C27 H272 108.421 1.50 +CPO C27 N5 C28 121.975 3.00 +CPO C27 N5 O11 114.479 2.93 +CPO C28 N5 O11 123.546 3.00 +CPO N5 C28 C29 114.819 3.00 +CPO N5 C28 O12 122.862 2.42 +CPO C29 C28 O12 122.319 3.00 +CPO C28 C29 C30 125.777 3.00 +CPO C28 C29 H292 117.720 3.00 +CPO C30 C29 H292 116.503 1.50 +CPO C29 C30 C31 119.309 1.50 +CPO C29 C30 C33 125.550 1.50 +CPO C31 C30 C33 115.142 1.50 +CPO C30 C31 C32 113.152 1.50 +CPO C30 C31 H311 109.016 1.50 +CPO C30 C31 H312 109.016 1.50 +CPO C32 C31 H311 108.978 1.50 +CPO C32 C31 H312 108.978 1.50 +CPO H311 C31 H312 107.892 1.50 +CPO C31 C32 O9 111.000 1.53 +CPO C31 C32 H321 109.428 1.50 +CPO C31 C32 H322 109.428 1.50 +CPO O9 C32 H321 109.258 1.50 +CPO O9 C32 H322 109.258 1.50 +CPO H321 C32 H322 108.018 1.50 +CPO C32 O9 H09 108.921 3.00 +CPO C30 C33 H331 109.593 1.50 +CPO C30 C33 H332 109.593 1.50 +CPO C30 C33 H333 109.593 1.50 +CPO H331 C33 H332 109.310 2.16 +CPO H331 C33 H333 109.310 2.16 +CPO H332 C33 H333 109.310 2.16 +CPO C24 N6 C34 122.133 1.50 +CPO C24 N6 HN61 118.559 3.00 +CPO C34 N6 HN61 119.308 3.00 +CPO N6 C34 O13 121.993 1.50 +CPO N6 C34 C35 116.157 1.50 +CPO O13 C34 C35 121.850 1.50 +CPO C34 C35 H351 109.595 1.53 +CPO C34 C35 H352 109.595 1.53 +CPO C34 C35 H353 109.595 1.53 +CPO H351 C35 H352 109.363 2.66 +CPO H351 C35 H353 109.363 2.66 +CPO H352 C35 H353 109.363 2.66 +CPO C19 "CJ'" H191 109.593 1.50 +CPO C19 "CJ'" H192 109.593 1.50 +CPO C19 "CJ'" H193 109.593 1.50 +CPO H191 "CJ'" H192 109.310 2.16 +CPO H191 "CJ'" H193 109.310 2.16 +CPO H192 "CJ'" H193 109.310 2.16 +CPO O2 FE O3 81.24 5.0 +CPO O2 FE O7 38.86 5.0 +CPO O2 FE O8 97.53 5.0 +CPO O2 FE O11 158.67 5.0 +CPO O2 FE O12 89.97 5.0 +CPO O3 FE O7 89.43 5.0 +CPO O3 FE O8 36.76 5.0 +CPO O3 FE O11 91.95 5.0 +CPO O3 FE O12 161.95 5.0 +CPO O7 FE O8 81.9 5.0 +CPO O7 FE O11 162.12 5.0 +CPO O7 FE O12 93.58 5.0 +CPO O8 FE O11 88.58 5.0 +CPO O8 FE O12 161.25 5.0 +CPO O11 FE O12 90.61 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +CPO sp2_sp3_1 O1 C1 C2 C3 -60.000 20.0 6 +CPO sp2_sp2_1 O1 C1 N3 C8 180.000 5.0 1 +CPO sp2_sp3_2 O4 C7 C8 C9 -60.000 20.0 6 +CPO sp3_sp3_1 C7 C8 C9 C10 180.000 10.0 3 +CPO sp2_sp3_3 C1 N3 C8 C9 120.000 20.0 6 +CPO sp3_sp3_2 C11 C10 C9 C8 180.000 10.0 3 +CPO sp3_sp3_3 C9 C10 C11 N4 180.000 10.0 3 +CPO sp2_sp3_4 C17 N4 C11 C10 120.000 20.0 6 +CPO sp2_sp3_5 C14 C13 C12 H121 0.000 20.0 6 +CPO sp2_sp3_6 C12 C13 C14 C15 120.000 20.0 6 +CPO sp2_sp2_2 C12 C13 C16 C6 0.000 5.0 2 +CPO sp3_sp3_4 C1 C2 C3 C4 180.000 10.0 3 +CPO sp2_sp3_7 C7 N2 C2 C3 120.000 20.0 6 +CPO sp3_sp3_5 C13 C14 C15 O5 180.000 10.0 3 +CPO sp3_sp3_6 C14 C15 O5 H05 180.000 10.0 3 +CPO sp2_sp2_3 C18 C17 N4 C11 180.000 5.0 2 +CPO sp2_sp2_4 N4 C17 C18 C19 180.000 5.0 2 +CPO sp2_sp2_5 C17 C18 C19 C20 180.000 5.0 2 +CPO sp2_sp3_8 C18 C19 C20 C21 120.000 20.0 6 +CPO sp2_sp3_9 C18 C19 "CJ'" H191 0.000 20.0 6 +CPO sp3_sp3_7 C19 C20 C21 O6 180.000 10.0 3 +CPO sp2_sp3_10 C20 C21 O6 C23 180.000 20.0 3 +CPO sp3_sp3_8 C2 C3 C4 C5 180.000 10.0 3 +CPO sp2_sp2_6 C24 C23 O6 C21 180.000 5.0 2 +CPO sp2_sp3_11 O6 C23 C24 C25 0.000 20.0 6 +CPO sp3_sp3_9 C23 C24 C25 C26 180.000 10.0 3 +CPO sp2_sp3_12 C34 N6 C24 C23 0.000 20.0 6 +CPO sp3_sp3_10 C24 C25 C26 C27 180.000 10.0 3 +CPO sp3_sp3_11 C25 C26 C27 N5 180.000 10.0 3 +CPO sp2_sp3_13 C28 N5 C27 C26 120.000 20.0 6 +CPO sp2_sp2_7 C29 C28 N5 C27 180.000 5.0 2 +CPO sp2_sp2_8 N5 C28 C29 C30 180.000 5.0 2 +CPO sp3_sp3_12 C3 C4 C5 N1 180.000 10.0 3 +CPO sp2_sp2_9 C28 C29 C30 C31 180.000 5.0 2 +CPO sp2_sp3_14 C29 C30 C31 C32 120.000 20.0 6 +CPO sp2_sp3_15 C29 C30 C33 H331 0.000 20.0 6 +CPO sp3_sp3_13 C30 C31 C32 O9 180.000 10.0 3 +CPO sp3_sp3_14 C31 C32 O9 H09 180.000 10.0 3 +CPO sp2_sp2_10 O13 C34 N6 C24 0.000 5.0 2 +CPO sp2_sp3_16 C6 N1 C5 C4 120.000 20.0 6 +CPO sp2_sp3_17 N6 C34 C35 H351 0.000 20.0 6 +CPO sp2_sp2_11 O3 C6 N1 C5 0.000 5.0 2 +CPO sp2_sp2_12 C13 C16 C6 N1 180.000 5.0 2 +CPO sp2_sp2_13 O4 C7 N2 C2 180.000 5.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +CPO chir_1 C2 N2 C1 C3 positive +CPO chir_2 C8 N3 C7 C9 negative +CPO chir_3 C24 N6 C23 C25 positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +CPO plan-1 C1 0.020 +CPO plan-1 C2 0.020 +CPO plan-1 N3 0.020 +CPO plan-1 O1 0.020 +CPO plan-2 C5 0.020 +CPO plan-2 C6 0.020 +CPO plan-2 N1 0.020 +CPO plan-2 O2 0.020 +CPO plan-3 C16 0.020 +CPO plan-3 C6 0.020 +CPO plan-3 N1 0.020 +CPO plan-3 O3 0.020 +CPO plan-4 C2 0.020 +CPO plan-4 C7 0.020 +CPO plan-4 HN21 0.020 +CPO plan-4 N2 0.020 +CPO plan-5 C7 0.020 +CPO plan-5 C8 0.020 +CPO plan-5 N2 0.020 +CPO plan-5 O4 0.020 +CPO plan-6 C1 0.020 +CPO plan-6 C8 0.020 +CPO plan-6 HN31 0.020 +CPO plan-6 N3 0.020 +CPO plan-7 C12 0.020 +CPO plan-7 C13 0.020 +CPO plan-7 C14 0.020 +CPO plan-7 C16 0.020 +CPO plan-8 C13 0.020 +CPO plan-8 C16 0.020 +CPO plan-8 C6 0.020 +CPO plan-8 H161 0.020 +CPO plan-9 C11 0.020 +CPO plan-9 C17 0.020 +CPO plan-9 N4 0.020 +CPO plan-9 O7 0.020 +CPO plan-10 C17 0.020 +CPO plan-10 C18 0.020 +CPO plan-10 N4 0.020 +CPO plan-10 O8 0.020 +CPO plan-11 C17 0.020 +CPO plan-11 C18 0.020 +CPO plan-11 C19 0.020 +CPO plan-11 H181 0.020 +CPO plan-12 C18 0.020 +CPO plan-12 C19 0.020 +CPO plan-12 C20 0.020 +CPO plan-12 "CJ'" 0.020 +CPO plan-13 C23 0.020 +CPO plan-13 C24 0.020 +CPO plan-13 O10 0.020 +CPO plan-13 O6 0.020 +CPO plan-14 C27 0.020 +CPO plan-14 C28 0.020 +CPO plan-14 N5 0.020 +CPO plan-14 O11 0.020 +CPO plan-15 C28 0.020 +CPO plan-15 C29 0.020 +CPO plan-15 N5 0.020 +CPO plan-15 O12 0.020 +CPO plan-16 C28 0.020 +CPO plan-16 C29 0.020 +CPO plan-16 C30 0.020 +CPO plan-16 H292 0.020 +CPO plan-17 C29 0.020 +CPO plan-17 C30 0.020 +CPO plan-17 C31 0.020 +CPO plan-17 C33 0.020 +CPO plan-18 C24 0.020 +CPO plan-18 C34 0.020 +CPO plan-18 HN61 0.020 +CPO plan-18 N6 0.020 +CPO plan-19 C34 0.020 +CPO plan-19 C35 0.020 +CPO plan-19 N6 0.020 +CPO plan-19 O13 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CPO ring-1 C1 NO +CPO ring-1 C2 NO +CPO ring-1 N2 NO +CPO ring-1 C7 NO +CPO ring-1 C8 NO +CPO ring-1 N3 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CPO acedrg 311 'dictionary generator' +CPO 'acedrg_database' 12 'data source' +CPO rdkit 2019.09.1 'Chemoinformatics tool' +CPO servalcat 0.4.93 'optimization tool' +CPO metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CPT.cif b/c/CPT.cif index 6cba229f2..75e93c00f 100644 --- a/c/CPT.cif +++ b/c/CPT.cif @@ -7,29 +7,30 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CPT CPT 'Cisplatin ' NON-POLYMER 11 5 . +CPT CPT Cisplatin NON-POLYMER 10 4 . data_comp_CPT loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CPT CL1 CL CL 0.000 0.043 0.014 -0.006 -CPT PT1 PT PT 0.000 -2.313 0.594 0.011 -CPT CL2 CL CL 0.000 -3.620 -1.449 0.016 -CPT N2 N NT3 1.000 -2.732 1.670 1.685 -CPT H23 H H 0.000 -2.165 2.534 1.691 -CPT H22 H H 0.000 -3.735 1.918 1.693 -CPT H21 H H 0.000 -2.510 1.107 2.522 -CPT N1 N NT3 1.000 -2.749 1.663 -1.663 -CPT H13 H H 0.000 -3.752 1.913 -1.661 -CPT H12 H H 0.000 -2.180 2.525 -1.681 -CPT H11 H H 0.000 -2.538 1.095 -2.500 +CPT PT1 PT1 PT PT 2.00 8.909 6.960 34.898 +CPT N1 N1 N N33 1 9.264 5.686 33.368 +CPT N2 N2 N N33 1 7.126 7.311 34.009 +CPT CL2 CL2 CL CL -1 8.479 8.521 36.531 +CPT CL1 CL1 CL CL -1 11.005 6.602 35.773 +CPT H11 H11 H H 0 8.612 5.072 33.306 +CPT H12 H12 H H 0 10.042 5.255 33.485 +CPT H13 H13 H H 0 9.305 6.128 32.587 +CPT H21 H21 H H 0 6.453 7.005 34.519 +CPT H22 H22 H H 0 7.069 6.911 33.207 +CPT H23 H23 H H 0 7.002 8.192 33.887 loop_ _chem_comp_tree.comp_id @@ -38,36 +39,52 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type CPT CL1 n/a PT1 START -CPT PT1 CL1 N1 . -CPT CL2 PT1 . . -CPT N2 PT1 H21 . -CPT H23 N2 . . -CPT H22 N2 . . -CPT H21 N2 . . -CPT N1 PT1 H11 . -CPT H13 N1 . . -CPT H12 N1 . . -CPT H11 N1 . END +CPT PT1 CL1 N1 . +CPT CL2 PT1 . . +CPT N2 PT1 H21 . +CPT H23 N2 . . +CPT H22 N2 . . +CPT H21 N2 . . +CPT N1 PT1 H11 . +CPT H13 N1 . . +CPT H12 N1 . . +CPT H11 N1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CPT N1 N(H)3 +CPT N2 N(H)3 +CPT CL2 Cl +CPT CL1 Cl +CPT H11 H(NHH) +CPT H12 H(NHH) +CPT H13 H(NHH) +CPT H21 H(NHH) +CPT H22 H(NHH) +CPT H23 H(NHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CPT N1 PT1 single 2.035 0.020 2.035 0.020 -CPT N2 PT1 single 2.035 0.020 2.035 0.020 -CPT H11 N1 single 1.036 0.016 0.914 0.007 -CPT H12 N1 single 1.036 0.016 0.914 0.007 -CPT H21 N2 single 1.036 0.016 0.914 0.007 -CPT H22 N2 single 1.036 0.016 0.914 0.007 -CPT CL2 PT1 single 2.300 0.020 2.300 0.020 -CPT PT1 CL1 single 2.300 0.020 2.300 0.020 -CPT H13 N1 single 1.036 0.016 0.914 0.007 -CPT H23 N2 single 1.036 0.016 0.914 0.007 +CPT PT1 N1 SINGLE n 2.02 0.03 2.02 0.03 +CPT PT1 N2 SINGLE n 2.02 0.03 2.02 0.03 +CPT CL2 PT1 SINGLE n 2.3 0.01 2.3 0.01 +CPT CL1 PT1 SINGLE n 2.3 0.01 2.3 0.01 +CPT N1 H11 SINGLE n 1.018 0.0520 0.898 0.0200 +CPT N1 H12 SINGLE n 1.018 0.0520 0.898 0.0200 +CPT N1 H13 SINGLE n 1.018 0.0520 0.898 0.0200 +CPT N2 H21 SINGLE n 1.018 0.0520 0.898 0.0200 +CPT N2 H22 SINGLE n 1.018 0.0520 0.898 0.0200 +CPT N2 H23 SINGLE n 1.018 0.0520 0.898 0.0200 loop_ _chem_comp_angle.comp_id @@ -76,55 +93,32 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CPT CL1 PT1 CL2 90.000 3.000 -CPT CL1 PT1 N2 180.000 3.000 -CPT CL1 PT1 N1 90.000 3.000 -CPT CL2 PT1 N2 90.000 3.000 -CPT CL2 PT1 N1 180.000 3.000 -CPT N2 PT1 N1 90.000 3.000 -CPT PT1 N2 H23 109.500 3.000 -CPT PT1 N2 H22 109.500 3.000 -CPT PT1 N2 H21 109.500 3.000 -CPT H23 N2 H22 109.470 3.000 -CPT H23 N2 H21 109.470 3.000 -CPT H22 N2 H21 109.470 3.000 -CPT PT1 N1 H13 109.500 3.000 -CPT PT1 N1 H12 109.500 3.000 -CPT PT1 N1 H11 109.500 3.000 -CPT H13 N1 H12 109.470 3.000 -CPT H13 N1 H11 109.470 3.000 -CPT H12 N1 H11 109.470 3.000 - -loop_ -_chem_comp_plane_atom.comp_id -_chem_comp_plane_atom.plane_id -_chem_comp_plane_atom.atom_id -_chem_comp_plane_atom.dist_esd -CPT plan PT1 0.020 -CPT plan CL1 0.020 -CPT plan CL2 0.020 -CPT plan N1 0.020 -CPT plan N2 0.020 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -CPT var_1 CL1 PT1 N2 H21 -59.990 20.000 3 -CPT var_2 CL1 PT1 N1 H11 60.009 20.000 3 +CPT PT1 N1 H11 109.47 5.0 +CPT PT1 N1 H12 109.47 5.0 +CPT PT1 N1 H13 109.47 5.0 +CPT PT1 N2 H21 109.47 5.0 +CPT PT1 N2 H22 109.47 5.0 +CPT PT1 N2 H23 109.47 5.0 +CPT H11 N1 H12 107.512 3.00 +CPT H11 N1 H13 107.512 3.00 +CPT H12 N1 H13 107.512 3.00 +CPT H21 N2 H22 107.512 3.00 +CPT H21 N2 H23 107.512 3.00 +CPT H22 N2 H23 107.512 3.00 +CPT N1 PT1 N2 84.96 4.93 +CPT N1 PT1 CL2 176.06 1.95 +CPT N1 PT1 CL1 92.28 3.29 +CPT N2 PT1 CL2 92.28 3.29 +CPT N2 PT1 CL1 176.06 1.95 +CPT CL2 PT1 CL1 90.49 1.84 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -CPT chir_01 PT1 CL1 CL2 N2 both +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CPT acedrg 311 'dictionary generator' +CPT 'acedrg_database' 12 'data source' +CPT rdkit 2019.09.1 'Chemoinformatics tool' +CPT servalcat 0.4.93 'optimization tool' +CPT metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CQ4.cif b/c/CQ4.cif new file mode 100644 index 000000000..12df4f98f --- /dev/null +++ b/c/CQ4.cif @@ -0,0 +1,66 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +CQ4 CQ4 Chromate NON-POLYMER 4 0 . + +data_comp_CQ4 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +CQ4 O1 O1 O O -1 -19.873 12.631 -27.208 +CQ4 O2 O2 O O -1 -21.606 11.098 -28.490 +CQ4 CR CR CR CR 0.00 -20.240 11.956 -28.635 +CQ4 O3 O3 O O -2.00 -20.446 13.117 -29.745 +CQ4 O4 O4 O O -2.00 -19.034 10.977 -29.095 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +CQ4 O3 CR DOUB 1.62 0.04 1.62 0.04 +CQ4 O4 CR DOUB 1.62 0.04 1.62 0.04 +CQ4 CR O2 SING 1.62 0.04 1.62 0.04 +CQ4 CR O1 SING 1.62 0.04 1.62 0.04 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CQ4 acedrg 311 'dictionary generator' +CQ4 'acedrg_database' 12 'data source' +CQ4 rdkit 2019.09.1 'Chemoinformatics tool' +CQ4 metalCoord 0.1.63 'metal coordination analysis' +CQ4 servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +CQ4 O1 CR O2 109.46 2.32 +CQ4 O1 CR O3 109.46 2.32 +CQ4 O1 CR O4 109.46 2.32 +CQ4 O2 CR O3 109.46 2.32 +CQ4 O2 CR O4 109.46 2.32 +CQ4 O3 CR O4 109.46 2.32 diff --git a/c/CSB.cif b/c/CSB.cif index 8c27825df..0a04ec9d5 100644 --- a/c/CSB.cif +++ b/c/CSB.cif @@ -7,56 +7,75 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CSB CSB "CYS BOUND TO LEAD ION" peptide 16 8 . +CSB CSB "CYS BOUND TO LEAD ION" peptide 13 7 . data_comp_CSB loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CSB N N NT3 1 36.513 29.556 31.787 -CSB CA C CH1 0 37.286 29.638 33.056 -CSB CB C CH2 0 37.599 31.081 33.416 -CSB SG S S2 0 36.126 32.151 33.527 -CSB PB PB PB 1 35.570 31.823 36.405 -CSB C C C 0 36.513 28.929 34.182 -CSB O O O 0 35.266 29.029 34.174 -CSB OXT O OC -1 37.189 28.301 35.028 -CSB H H H 0 36.384 28.691 31.566 -CSB H2 H H 0 36.967 29.964 31.122 -CSB H3 H H 0 35.711 29.956 31.889 -CSB HA H H 0 38.144 29.160 32.919 -CSB HB2 H H 0 38.204 31.452 32.740 -CSB HB3 H H 0 38.061 31.099 34.280 +CSB PB PB PB PB 1.00 35.192 32.689 35.235 +CSB N N N NT3 1 36.752 28.937 32.160 +CSB CA CA C CH1 0 37.472 29.545 33.316 +CSB CB CB C CH2 0 37.578 31.067 33.171 +CSB SG SG S S1 -1 35.971 31.872 32.993 +CSB C C C C 0 36.797 29.137 34.642 +CSB O O O O 0 35.550 29.008 34.646 +CSB OXT OXT O OC -1 37.548 28.963 35.627 +CSB H H H H 0 36.719 28.041 32.263 +CSB H2 H2 H H 0 37.182 29.119 31.388 +CSB H3 H3 H H 0 35.907 29.250 32.115 +CSB HA HA H H 0 38.397 29.189 33.317 +CSB HB2 HB2 H H 0 38.120 31.277 32.391 +CSB HB3 HB3 H H 0 38.026 31.433 33.952 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CSB N N(CCCH)(H)3 +CSB CA C(CHHS)(NH3)(COO)(H) +CSB CB C(CCHN)(H)2(S) +CSB SG S(CCHH) +CSB C C(CCHN)(O)2 +CSB O O(CCO) +CSB OXT O(CCO) +CSB H H(NCHH) +CSB H2 H(NCHH) +CSB H3 H(NCHH) +CSB HA H(CCCN) +CSB HB2 H(CCHS) +CSB HB3 H(CCHS) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd +CSB SG PB SINGLE n 2.51 0.2 2.51 0.2 CSB N CA SINGLE n 1.487 0.0100 1.487 0.0100 -CSB CA CB SINGLE n 1.516 0.0152 1.516 0.0152 +CSB CA CB SINGLE n 1.520 0.0170 1.520 0.0170 CSB CA C SINGLE n 1.538 0.0113 1.538 0.0113 -CSB CB SG SINGLE n 1.824 0.0100 1.824 0.0100 -CSB SG PB SINGLE n 2.95 0.1000 2.95 0.100 +CSB CB SG SINGLE n 1.804 0.0166 1.804 0.0166 CSB C O DOUBLE n 1.251 0.0183 1.251 0.0183 CSB C OXT SINGLE n 1.251 0.0183 1.251 0.0183 -CSB N H SINGLE n 1.036 0.0160 0.902 0.0102 -CSB N H2 SINGLE n 1.036 0.0160 0.902 0.0102 -CSB N H3 SINGLE n 1.036 0.0160 0.902 0.0102 -CSB CA HA SINGLE n 1.089 0.0100 0.991 0.0200 -CSB CB HB2 SINGLE n 1.089 0.0100 0.980 0.0104 -CSB CB HB3 SINGLE n 1.089 0.0100 0.980 0.0104 +CSB N H SINGLE n 1.018 0.0520 0.902 0.0102 +CSB N H2 SINGLE n 1.018 0.0520 0.902 0.0102 +CSB N H3 SINGLE n 1.018 0.0520 0.902 0.0102 +CSB CA HA SINGLE n 1.092 0.0100 0.991 0.0200 +CSB CB HB2 SINGLE n 1.092 0.0100 0.973 0.0153 +CSB CB HB3 SINGLE n 1.092 0.0100 0.973 0.0153 loop_ _chem_comp_angle.comp_id @@ -65,25 +84,25 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd +CSB PB SG CB 109.47 5.0 CSB CA N H 109.684 2.12 CSB CA N H2 109.684 2.12 CSB CA N H3 109.684 2.12 CSB H N H2 109.032 3.00 CSB H N H3 109.032 3.00 CSB H2 N H3 109.032 3.00 -CSB N CA CB 110.808 1.50 +CSB N CA CB 109.967 1.50 CSB N CA C 109.504 1.50 CSB N CA HA 107.886 1.50 -CSB CB CA C 111.336 3.00 -CSB CB CA HA 108.418 1.85 +CSB CB CA C 111.071 3.00 +CSB CB CA HA 107.420 2.44 CSB C CA HA 108.362 1.50 -CSB CA CB SG 112.610 3.00 -CSB CA CB HB2 108.858 1.50 -CSB CA CB HB3 108.858 1.50 -CSB SG CB HB2 108.423 1.50 -CSB SG CB HB3 108.423 1.50 -CSB HB2 CB HB3 107.951 2.75 -CSB CB SG PB 98.4 3.00 +CSB CA CB SG 111.526 2.43 +CSB CA CB HB2 109.578 1.50 +CSB CA CB HB3 109.578 1.50 +CSB SG CB HB2 109.084 1.50 +CSB SG CB HB3 109.084 1.50 +CSB HB2 CB HB3 109.163 3.00 CSB CA C O 117.126 1.50 CSB CA C OXT 117.126 1.50 CSB O C OXT 125.747 1.50 @@ -98,10 +117,9 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CSB chi1 N CA CB SG 60.000 10.0 3 -CSB sp3_sp3_1 CB CA N H 180.000 10.0 3 -CSB sp3_sp3_19 CA CB SG PB 180.000 10.0 3 -CSB sp2_sp3_1 O C CA N 0.000 10.0 6 +CSB chi1 N CA CB SG -60.000 10.0 3 +CSB sp3_sp3_1 CB CA N H 180.000 10.0 3 +CSB sp2_sp3_1 O C CA N 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -124,25 +142,12 @@ CSB plan-1 O 0.020 CSB plan-1 OXT 0.020 loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -CSB SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CS[Pb+])C(O)=O" -CSB SMILES CACTVS 3.341 "N[CH](CS[Pb+])C(O)=O" -CSB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)S[Pb+]" -CSB SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)S[Pb+]" -CSB InChI InChI 1.03 "InChI=1S/C3H7NO2S.Pb.2H/c4-2(1-7)3(5)6;;;/h2,7H,1,4H2,(H,5,6);;;/q;+2;;/p-1/t2-;;;/m0.../s1" -CSB InChIKey InChI 1.03 KYXRXTHUWWTZJI-SQGDDOFFSA-M - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CSB acedrg 271 "dictionary generator" -CSB acedrg_database 12 "data source" -CSB rdkit 2019.09.1 "Chemoinformatics tool" -CSB refmac5 5.8.0405 "optimization tool" -CSB servalcat 0.3.9 'optimization tool' +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CSB acedrg 311 'dictionary generator' +CSB 'acedrg_database' 12 'data source' +CSB rdkit 2019.09.1 'Chemoinformatics tool' +CSB servalcat 0.4.93 'optimization tool' +CSB metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CU6.cif b/c/CU6.cif index baee6d4b6..13f8e9a61 100644 --- a/c/CU6.cif +++ b/c/CU6.cif @@ -7,94 +7,93 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CU6 CU6 '[CuII(biot-et-dpea)]2+ ' NON-POLYMER 76 38 . +CU6 CU6 "[CuII(biot-et-dpea)]2+" NON-POLYMER 73 37 . data_comp_CU6 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CU6 O1 O O 0.000 14.131 29.325 -8.221 -CU6 C1 C C 0.000 15.427 29.419 -8.478 -CU6 N1 N NH1 0.000 16.477 29.454 -7.549 -CU6 H36 H H 0.000 16.342 29.502 -6.549 -CU6 C2 C CH1 0.000 17.775 29.414 -8.186 -CU6 H1 H H 0.000 18.348 30.344 -8.065 -CU6 C4 C CH1 0.000 17.410 29.100 -9.676 -CU6 H4 H H 0.000 17.782 29.909 -10.320 -CU6 N2 N NH1 0.000 15.975 29.087 -9.709 -CU6 H35 H H 0.000 15.430 28.863 -10.529 -CU6 C5 C CH1 0.000 18.083 27.799 -10.066 -CU6 H5 H H 0.000 19.151 28.001 -10.226 -CU6 S1 S S2 0.000 17.920 26.726 -8.585 -CU6 C3 C CH2 0.000 18.517 28.141 -7.612 -CU6 H3 H H 0.000 19.596 28.266 -7.723 -CU6 H2 H H 0.000 18.272 28.022 -6.554 -CU6 C6 C CH2 0.000 17.510 27.111 -11.374 -CU6 H6 H H 0.000 17.412 27.909 -12.113 -CU6 H7 H H 0.000 16.518 26.741 -11.107 -CU6 C7 C CH2 0.000 18.341 25.970 -11.960 -CU6 H8 H H 0.000 18.499 25.205 -11.197 -CU6 H9 H H 0.000 19.307 26.356 -12.292 -CU6 C8 C CH2 0.000 17.580 25.346 -13.178 -CU6 H10 H H 0.000 17.395 26.133 -13.912 -CU6 H11 H H 0.000 16.626 24.948 -12.824 -CU6 C9 C CH2 0.000 18.390 24.229 -13.823 -CU6 H12 H H 0.000 17.826 23.850 -14.678 -CU6 H13 H H 0.000 18.515 23.431 -13.088 -CU6 C10 C C 0.000 19.714 24.696 -14.274 -CU6 O2 O O 0.000 19.775 25.878 -14.910 -CU6 N3 N NH1 0.000 20.864 24.043 -13.985 -CU6 H34 H H 0.000 20.849 23.111 -13.597 -CU6 C11 C CH2 0.000 22.152 24.741 -14.257 -CU6 H14 H H 0.000 22.854 24.288 -13.554 -CU6 H15 H H 0.000 21.961 25.775 -13.964 -CU6 C12 C CH2 0.000 22.727 24.711 -15.618 -CU6 H32 H H 0.000 21.972 25.073 -16.319 -CU6 H33 H H 0.000 22.982 23.677 -15.861 -CU6 N4 N NT 0.000 23.968 25.577 -15.718 -CU6 C13 C CH2 0.000 23.518 27.031 -15.610 -CU6 H17 H H 0.000 24.467 27.547 -15.769 -CU6 H16 H H 0.000 23.251 27.081 -14.552 -CU6 C20 C CH2 0.000 24.953 25.418 -14.674 -CU6 H24 H H 0.000 24.886 24.367 -14.384 -CU6 H23 H H 0.000 24.595 26.045 -13.854 -CU6 CU1 CU CU 0.000 24.367 25.318 -17.727 -CU6 O3 O OH1 0.000 23.089 23.247 -18.329 -CU6 HO3 H H 0.000 23.068 22.834 -19.257 -CU6 O4 O OH1 0.000 25.709 26.765 -19.200 -CU6 HO4 H H 0.000 25.867 26.581 -20.180 -CU6 N6 N NR6 0.000 26.113 24.340 -17.139 -CU6 C23 C CR16 0.000 26.656 23.261 -17.943 -CU6 H27 H H 0.000 26.149 22.960 -18.851 -CU6 C24 C CR16 0.000 27.845 22.598 -17.549 -CU6 H28 H H 0.000 28.225 21.814 -18.192 -CU6 C25 C CR16 0.000 28.565 22.896 -16.371 -CU6 H25 H H 0.000 29.451 22.327 -16.118 -CU6 C26 C CR16 0.000 28.133 23.924 -15.535 -CU6 H26 H H 0.000 28.678 24.181 -14.635 -CU6 C22 C CR6 0.000 26.916 24.645 -15.915 -CU6 C21 C CH2 0.000 26.414 25.771 -14.991 -CU6 H30 H H 0.000 26.456 26.743 -15.487 -CU6 H29 H H 0.000 26.989 25.812 -14.064 -CU6 N5 N NR6 0.000 22.815 26.296 -18.579 -CU6 C16 C CR16 0.000 22.467 25.910 -19.966 -CU6 H20 H H 0.000 23.024 25.125 -20.463 -CU6 C15 C CR6 0.000 22.078 27.325 -17.907 -CU6 C14 C CH2 0.000 22.405 27.712 -16.461 -CU6 H19 H H 0.000 21.438 27.581 -15.970 -CU6 H18 H H 0.000 22.620 28.778 -16.558 -CU6 C19 C CR16 0.000 21.013 28.021 -18.620 -CU6 H22 H H 0.000 20.474 28.827 -18.138 -CU6 C18 C CR16 0.000 20.675 27.630 -19.981 -CU6 H31 H H 0.000 19.871 28.141 -20.497 -CU6 C17 C CR16 0.000 21.391 26.574 -20.656 -CU6 H21 H H 0.000 21.124 26.286 -21.665 +CU6 CU1 CU1 CU CU 4.00 24.541 25.344 -17.643 +CU6 C1 C1 C CR5 0 15.446 29.604 -8.425 +CU6 C2 C2 C CH1 0 17.758 29.391 -8.184 +CU6 C3 C3 C CH2 0 18.418 28.142 -7.600 +CU6 C4 C4 C CH1 0 17.372 29.127 -9.664 +CU6 C5 C5 C CH1 0 17.913 27.707 -10.063 +CU6 C6 C6 C CH2 0 17.272 26.994 -11.259 +CU6 C7 C7 C CH2 0 17.981 25.729 -11.760 +CU6 C8 C8 C CH2 0 17.452 25.172 -13.095 +CU6 C9 C9 C CH2 0 18.321 24.128 -13.802 +CU6 C11 C11 C CH2 0 22.058 24.984 -13.826 +CU6 C13 C13 C CH2 0 23.518 27.242 -15.751 +CU6 C14 C14 C CH2 0 22.244 27.653 -16.502 +CU6 C16 C16 C CR16 0 22.907 25.913 -19.702 +CU6 C17 C17 C CR16 0 21.989 26.447 -20.569 +CU6 C19 C19 C CR16 0 21.212 27.792 -18.777 +CU6 C20 C20 C CH2 0 25.128 25.631 -14.648 +CU6 C22 C22 C CR6 0 26.912 24.658 -16.144 +CU6 C25 C25 C CR16 0 28.334 22.777 -16.576 +CU6 C26 C26 C CR16 0 27.983 23.844 -15.773 +CU6 N6 N6 N NRD6 1 26.214 24.426 -17.274 +CU6 C23 C23 C CR16 0 26.586 23.387 -18.038 +CU6 C24 C24 C CR16 0 27.623 22.543 -17.726 +CU6 C21 C21 C CH2 0 26.494 25.840 -15.310 +CU6 N4 N4 N N30 1 23.887 25.805 -15.485 +CU6 N5 N5 N NRD6 1 23.017 26.268 -18.412 +CU6 C18 C18 C CR16 0 21.126 27.403 -20.098 +CU6 C15 C15 C CR6 0 22.174 27.217 -17.946 +CU6 C12 C12 C CH2 0 22.802 24.813 -15.153 +CU6 N3 N3 N NH1 0 20.768 24.284 -13.771 +CU6 C10 C10 C C 0 19.619 24.696 -14.341 +CU6 O2 O2 O O 0 19.598 25.579 -15.213 +CU6 N2 N2 N NH1 0 15.933 29.281 -9.637 +CU6 S1 S1 S S2 0 17.753 26.761 -8.517 +CU6 N1 N1 N NH1 0 16.482 29.695 -7.573 +CU6 O1 O1 O O 0 14.253 29.793 -8.145 +CU6 O3 O3 O O -1 23.598 23.617 -17.832 +CU6 O4 O4 O O -1 25.580 26.850 -18.380 +CU6 H1 H1 H H 0 18.362 30.168 -8.114 +CU6 H2 H2 H H 0 19.402 28.189 -7.703 +CU6 H3 H3 H H 0 18.205 28.056 -6.637 +CU6 H4 H4 H H 0 17.768 29.817 -10.248 +CU6 H5 H5 H H 0 18.889 27.804 -10.260 +CU6 H6 H6 H H 0 16.354 26.754 -11.017 +CU6 H7 H7 H H 0 17.219 27.632 -12.003 +CU6 H8 H8 H H 0 18.941 25.921 -11.857 +CU6 H9 H9 H H 0 17.895 25.028 -11.077 +CU6 H10 H10 H H 0 16.569 24.777 -12.928 +CU6 H11 H11 H H 0 17.316 25.925 -13.713 +CU6 H12 H12 H H 0 18.518 23.399 -13.175 +CU6 H13 H13 H H 0 17.811 23.747 -14.549 +CU6 H14 H14 H H 0 21.901 25.934 -13.660 +CU6 H15 H15 H H 0 22.623 24.649 -13.100 +CU6 H16 H16 H H 0 23.480 27.691 -14.878 +CU6 H17 H17 H H 0 24.268 27.648 -16.234 +CU6 H18 H18 H H 0 21.464 27.297 -16.032 +CU6 H19 H19 H H 0 22.172 28.630 -16.473 +CU6 H20 H20 H H 0 23.499 25.255 -20.028 +CU6 H21 H21 H H 0 21.951 26.162 -21.467 +CU6 H22 H22 H H 0 20.636 28.441 -18.440 +CU6 H23 H23 H H 0 25.126 24.723 -14.273 +CU6 H24 H24 H H 0 25.069 26.248 -13.886 +CU6 H25 H25 H H 0 29.054 22.216 -16.336 +CU6 H26 H26 H H 0 28.453 24.020 -14.989 +CU6 H27 H27 H H 0 26.095 23.222 -18.827 +CU6 H28 H28 H H 0 27.842 21.821 -18.292 +CU6 H29 H29 H H 0 26.466 26.636 -15.878 +CU6 H30 H30 H H 0 27.166 25.999 -14.615 +CU6 H31 H31 H H 0 20.482 27.790 -20.670 +CU6 H32 H32 H H 0 23.191 23.911 -15.162 +CU6 H33 H33 H H 0 22.136 24.830 -15.872 +CU6 H34 H34 H H 0 20.770 23.519 -13.344 +CU6 H35 H35 H H 0 15.415 29.194 -10.323 +CU6 H36 H36 H H 0 16.378 29.915 -6.745 loop_ _chem_comp_tree.comp_id @@ -102,179 +101,256 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -CU6 O1 n/a C1 START -CU6 C1 O1 N1 . -CU6 N1 C1 C2 . -CU6 H36 N1 . . -CU6 C2 N1 C4 . -CU6 H1 C2 . . -CU6 C4 C2 C5 . -CU6 H4 C4 . . -CU6 N2 C4 H35 . -CU6 H35 N2 . . -CU6 C5 C4 C6 . -CU6 H5 C5 . . -CU6 S1 C5 C3 . -CU6 C3 S1 H2 . -CU6 H3 C3 . . -CU6 H2 C3 . . -CU6 C6 C5 C7 . -CU6 H6 C6 . . -CU6 H7 C6 . . -CU6 C7 C6 C8 . -CU6 H8 C7 . . -CU6 H9 C7 . . -CU6 C8 C7 C9 . -CU6 H10 C8 . . -CU6 H11 C8 . . -CU6 C9 C8 C10 . -CU6 H12 C9 . . -CU6 H13 C9 . . -CU6 C10 C9 N3 . -CU6 O2 C10 . . -CU6 N3 C10 C11 . -CU6 H34 N3 . . -CU6 C11 N3 C12 . -CU6 H14 C11 . . -CU6 H15 C11 . . -CU6 C12 C11 N4 . -CU6 H32 C12 . . -CU6 H33 C12 . . -CU6 N4 C12 CU1 . -CU6 C13 N4 H16 . -CU6 H17 C13 . . -CU6 H16 C13 . . -CU6 C20 N4 H23 . -CU6 H24 C20 . . -CU6 H23 C20 . . -CU6 CU1 N4 N5 . -CU6 O3 CU1 HO3 . -CU6 HO3 O3 . . -CU6 O4 CU1 HO4 . -CU6 HO4 O4 . . -CU6 N6 CU1 C22 . -CU6 C23 N6 C24 . -CU6 H27 C23 . . +CU6 O1 n/a C1 START +CU6 C1 O1 N1 . +CU6 N1 C1 C2 . +CU6 H36 N1 . . +CU6 C2 N1 C4 . +CU6 H1 C2 . . +CU6 C4 C2 C5 . +CU6 H4 C4 . . +CU6 N2 C4 H35 . +CU6 H35 N2 . . +CU6 C5 C4 C6 . +CU6 H5 C5 . . +CU6 S1 C5 C3 . +CU6 C3 S1 H2 . +CU6 H3 C3 . . +CU6 H2 C3 . . +CU6 C6 C5 C7 . +CU6 H6 C6 . . +CU6 H7 C6 . . +CU6 C7 C6 C8 . +CU6 H8 C7 . . +CU6 H9 C7 . . +CU6 C8 C7 C9 . +CU6 H10 C8 . . +CU6 H11 C8 . . +CU6 C9 C8 C10 . +CU6 H12 C9 . . +CU6 H13 C9 . . +CU6 C10 C9 N3 . +CU6 O2 C10 . . +CU6 N3 C10 C11 . +CU6 H34 N3 . . +CU6 C11 N3 C12 . +CU6 H14 C11 . . +CU6 H15 C11 . . +CU6 C12 C11 N4 . +CU6 H32 C12 . . +CU6 H33 C12 . . +CU6 N4 C12 CU1 . +CU6 C13 N4 H16 . +CU6 H17 C13 . . +CU6 H16 C13 . . +CU6 C20 N4 H23 . +CU6 H24 C20 . . +CU6 H23 C20 . . +CU6 CU1 N4 N5 . +CU6 O3 CU1 HO3 . +CU6 HO3 O3 . . +CU6 O4 CU1 HO4 . +CU6 HO4 O4 . . +CU6 N6 CU1 C22 . +CU6 C23 N6 C24 . +CU6 H27 C23 . . CU6 C24 C23 C25 . -CU6 H28 C24 . . +CU6 H28 C24 . . CU6 C25 C24 C26 . -CU6 H25 C25 . . +CU6 H25 C25 . . CU6 C26 C25 H26 . -CU6 H26 C26 . . -CU6 C22 N6 C21 . +CU6 H26 C26 . . +CU6 C22 N6 C21 . CU6 C21 C22 H29 . -CU6 H30 C21 . . -CU6 H29 C21 . . -CU6 N5 CU1 C15 . -CU6 C16 N5 H20 . -CU6 H20 C16 . . -CU6 C15 N5 C19 . +CU6 H30 C21 . . +CU6 H29 C21 . . +CU6 N5 CU1 C15 . +CU6 C16 N5 H20 . +CU6 H20 C16 . . +CU6 C15 N5 C19 . CU6 C14 C15 H18 . -CU6 H19 C14 . . -CU6 H18 C14 . . +CU6 H19 C14 . . +CU6 H18 C14 . . CU6 C19 C15 C18 . -CU6 H22 C19 . . +CU6 H22 C19 . . CU6 C18 C19 C17 . -CU6 H31 C18 . . +CU6 H31 C18 . . CU6 C17 C18 H21 . -CU6 H21 C17 . END -CU6 C1 N2 . ADD -CU6 C2 C3 . ADD -CU6 C13 C14 . ADD -CU6 C16 C17 . ADD -CU6 C20 C21 . ADD -CU6 C22 C26 . ADD +CU6 H21 C17 . END +CU6 C1 N2 . ADD +CU6 C2 C3 . ADD +CU6 C13 C14 . ADD +CU6 C16 C17 . ADD +CU6 C20 C21 . ADD +CU6 C22 C26 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CU6 C1 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +CU6 C2 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +CU6 C3 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +CU6 C4 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +CU6 C5 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +CU6 C6 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +CU6 C7 C(CC[5]HH)(CCHH)(H)2 +CU6 C8 C(CCHH)2(H)2 +CU6 C9 C(CCHH)(CNO)(H)2 +CU6 C11 C(CHHN)(NCH)(H)2 +CU6 C13 C(CC[6a]HH)(NCC)(H)2 +CU6 C14 C(C[6a]C[6a]N[6a])(CHHN)(H)2 +CU6 C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +CU6 C17 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +CU6 C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +CU6 C20 C(CC[6a]HH)(NCC)(H)2 +CU6 C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>} +CU6 C25 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +CU6 C26 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +CU6 N6 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +CU6 C23 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +CU6 C24 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +CU6 C21 C(C[6a]C[6a]N[6a])(CHHN)(H)2 +CU6 N4 N(CCHH)3 +CU6 N5 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +CU6 C18 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +CU6 C15 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>} +CU6 C12 C(CHHN)(NCC)(H)2 +CU6 N3 N(CCHH)(CCO)(H) +CU6 C10 C(CCHH)(NCH)(O) +CU6 O2 O(CCN) +CU6 N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +CU6 S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +CU6 N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +CU6 O1 O(C[5]N[5]2) +CU6 O3 O +CU6 O4 O +CU6 H1 H(C[5,5]C[5,5]C[5]N[5]) +CU6 H2 H(C[5]C[5,5]S[5]H) +CU6 H3 H(C[5]C[5,5]S[5]H) +CU6 H4 H(C[5,5]C[5,5]C[5]N[5]) +CU6 H5 H(C[5]C[5,5]S[5]C) +CU6 H6 H(CC[5]CH) +CU6 H7 H(CC[5]CH) +CU6 H8 H(CCCH) +CU6 H9 H(CCCH) +CU6 H10 H(CCCH) +CU6 H11 H(CCCH) +CU6 H12 H(CCCH) +CU6 H13 H(CCCH) +CU6 H14 H(CCHN) +CU6 H15 H(CCHN) +CU6 H16 H(CCHN) +CU6 H17 H(CCHN) +CU6 H18 H(CC[6a]CH) +CU6 H19 H(CC[6a]CH) +CU6 H20 H(C[6a]C[6a]N[6a]) +CU6 H21 H(C[6a]C[6a]2) +CU6 H22 H(C[6a]C[6a]2) +CU6 H23 H(CCHN) +CU6 H24 H(CCHN) +CU6 H25 H(C[6a]C[6a]2) +CU6 H26 H(C[6a]C[6a]2) +CU6 H27 H(C[6a]C[6a]N[6a]) +CU6 H28 H(C[6a]C[6a]2) +CU6 H29 H(CC[6a]CH) +CU6 H30 H(CC[6a]CH) +CU6 H31 H(C[6a]C[6a]2) +CU6 H32 H(CCHN) +CU6 H33 H(CCHN) +CU6 H34 H(NCC) +CU6 H35 H(N[5]C[5,5]C[5]) +CU6 H36 H(N[5]C[5,5]C[5]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CU6 C17 C18 double 1.390 0.020 1.390 0.020 -CU6 C16 C17 single 1.390 0.020 1.390 0.020 -CU6 C18 C19 single 1.390 0.020 1.390 0.020 -CU6 C16 N5 double 1.337 0.020 1.337 0.020 -CU6 C19 C15 double 1.390 0.020 1.390 0.020 -CU6 C15 N5 single 1.410 0.020 1.410 0.020 -CU6 N5 CU1 single 2.075 0.020 2.075 0.020 -CU6 C24 C23 double 1.390 0.020 1.390 0.020 -CU6 C23 N6 single 1.337 0.020 1.337 0.020 -CU6 C14 C15 single 1.511 0.020 1.511 0.020 -CU6 N6 CU1 single 2.075 0.020 2.075 0.020 -CU6 CU1 N4 single 2.085 0.020 2.085 0.020 -CU6 C25 C24 single 1.390 0.020 1.390 0.020 -CU6 C22 N6 double 1.337 0.020 1.337 0.020 -CU6 C13 C14 single 1.524 0.020 1.524 0.020 -CU6 C26 C25 double 1.390 0.020 1.390 0.020 -CU6 C22 C26 single 1.390 0.020 1.390 0.020 -CU6 C21 C22 single 1.511 0.020 1.511 0.020 -CU6 N4 C12 single 1.469 0.020 1.469 0.020 -CU6 C13 N4 single 1.469 0.020 1.469 0.020 -CU6 C20 N4 single 1.469 0.020 1.469 0.020 -CU6 C12 C11 single 1.524 0.020 1.524 0.020 -CU6 C20 C21 single 1.524 0.020 1.524 0.020 -CU6 O2 C10 double 1.220 0.020 1.220 0.020 -CU6 N3 C10 single 1.330 0.020 1.330 0.020 -CU6 C10 C9 single 1.510 0.020 1.510 0.020 -CU6 C11 N3 single 1.450 0.020 1.450 0.020 -CU6 C9 C8 single 1.524 0.020 1.524 0.020 -CU6 C8 C7 single 1.524 0.020 1.524 0.020 -CU6 C7 C6 single 1.524 0.020 1.524 0.020 -CU6 C6 C5 single 1.524 0.020 1.524 0.020 -CU6 C5 C4 single 1.524 0.020 1.524 0.020 -CU6 S1 C5 single 1.765 0.020 1.765 0.020 -CU6 N2 C4 single 1.450 0.020 1.450 0.020 -CU6 C1 N2 single 1.330 0.020 1.330 0.020 -CU6 C4 C2 single 1.524 0.020 1.524 0.020 -CU6 C3 S1 single 1.762 0.020 1.762 0.020 -CU6 C1 O1 double 1.220 0.020 1.220 0.020 -CU6 N1 C1 single 1.330 0.020 1.330 0.020 -CU6 C2 C3 single 1.524 0.020 1.524 0.020 -CU6 C2 N1 single 1.450 0.020 1.450 0.020 -CU6 O4 CU1 single 2.109 0.020 2.109 0.020 -CU6 O3 CU1 single 2.109 0.020 2.109 0.020 -CU6 H1 C2 single 1.089 0.010 0.989 0.005 -CU6 H2 C3 single 1.089 0.010 0.989 0.005 -CU6 H3 C3 single 1.089 0.010 0.989 0.005 -CU6 H4 C4 single 1.089 0.010 0.989 0.005 -CU6 H5 C5 single 1.089 0.010 0.989 0.005 -CU6 H6 C6 single 1.089 0.010 0.989 0.005 -CU6 H7 C6 single 1.089 0.010 0.989 0.005 -CU6 H8 C7 single 1.089 0.010 0.989 0.005 -CU6 H9 C7 single 1.089 0.010 0.989 0.005 -CU6 H10 C8 single 1.089 0.010 0.989 0.005 -CU6 H11 C8 single 1.089 0.010 0.989 0.005 -CU6 H12 C9 single 1.089 0.010 0.989 0.005 -CU6 H13 C9 single 1.089 0.010 0.989 0.005 -CU6 H14 C11 single 1.089 0.010 0.989 0.005 -CU6 H15 C11 single 1.089 0.010 0.989 0.005 -CU6 H16 C13 single 1.089 0.010 0.989 0.005 -CU6 H17 C13 single 1.089 0.010 0.989 0.005 -CU6 H18 C14 single 1.089 0.010 0.989 0.005 -CU6 H19 C14 single 1.089 0.010 0.989 0.005 -CU6 H20 C16 single 1.082 0.013 0.975 0.010 -CU6 H21 C17 single 1.082 0.013 0.975 0.010 -CU6 H22 C19 single 1.082 0.013 0.975 0.010 -CU6 H23 C20 single 1.089 0.010 0.989 0.005 -CU6 H24 C20 single 1.089 0.010 0.989 0.005 -CU6 H25 C25 single 1.082 0.013 0.975 0.010 -CU6 H26 C26 single 1.082 0.013 0.975 0.010 -CU6 H27 C23 single 1.082 0.013 0.975 0.010 -CU6 H28 C24 single 1.082 0.013 0.975 0.010 -CU6 H29 C21 single 1.089 0.010 0.989 0.005 -CU6 H30 C21 single 1.089 0.010 0.989 0.005 -CU6 H31 C18 single 1.082 0.013 0.975 0.010 -CU6 H32 C12 single 1.089 0.010 0.989 0.005 -CU6 H33 C12 single 1.089 0.010 0.989 0.005 -CU6 H34 N3 single 1.016 0.010 0.899 0.007 -CU6 H35 N2 single 1.016 0.010 0.899 0.007 -CU6 H36 N1 single 1.016 0.010 0.899 0.007 -CU6 HO3 O3 single 0.970 0.012 0.839 0.014 -CU6 HO4 O4 single 0.970 0.012 0.839 0.014 +CU6 N5 CU1 SINGLE n 1.94 0.02 1.94 0.02 +CU6 CU1 N6 SINGLE n 1.94 0.02 1.94 0.02 +CU6 CU1 N4 SINGLE n 2.28 0.06 2.28 0.06 +CU6 CU1 O4 SINGLE n 1.96 0.04 1.96 0.04 +CU6 CU1 O3 SINGLE n 1.96 0.04 1.96 0.04 +CU6 C17 C18 SINGLE y 1.373 0.0137 1.373 0.0137 +CU6 C16 C17 DOUBLE y 1.373 0.0197 1.373 0.0197 +CU6 C19 C18 DOUBLE y 1.381 0.0133 1.381 0.0133 +CU6 C16 N5 SINGLE y 1.342 0.0111 1.342 0.0111 +CU6 C19 C15 SINGLE y 1.394 0.0100 1.394 0.0100 +CU6 N5 C15 DOUBLE y 1.347 0.0100 1.347 0.0100 +CU6 C23 C24 SINGLE y 1.373 0.0197 1.373 0.0197 +CU6 N6 C23 DOUBLE y 1.342 0.0111 1.342 0.0111 +CU6 C14 C15 SINGLE n 1.503 0.0100 1.503 0.0100 +CU6 C25 C24 DOUBLE y 1.373 0.0137 1.373 0.0137 +CU6 C22 N6 SINGLE y 1.347 0.0100 1.347 0.0100 +CU6 C13 C14 SINGLE n 1.528 0.0100 1.528 0.0100 +CU6 C25 C26 SINGLE y 1.381 0.0133 1.381 0.0133 +CU6 C22 C26 DOUBLE y 1.394 0.0100 1.394 0.0100 +CU6 C22 C21 SINGLE n 1.503 0.0100 1.503 0.0100 +CU6 N4 C12 SINGLE n 1.469 0.0152 1.469 0.0152 +CU6 C13 N4 SINGLE n 1.469 0.0150 1.469 0.0150 +CU6 C20 N4 SINGLE n 1.469 0.0150 1.469 0.0150 +CU6 C11 C12 SINGLE n 1.519 0.0138 1.519 0.0138 +CU6 C20 C21 SINGLE n 1.528 0.0100 1.528 0.0100 +CU6 C10 O2 DOUBLE n 1.234 0.0183 1.234 0.0183 +CU6 N3 C10 SINGLE n 1.338 0.0100 1.338 0.0100 +CU6 C9 C10 SINGLE n 1.510 0.0100 1.510 0.0100 +CU6 C11 N3 SINGLE n 1.457 0.0174 1.457 0.0174 +CU6 C8 C9 SINGLE n 1.517 0.0200 1.517 0.0200 +CU6 C7 C8 SINGLE n 1.521 0.0200 1.521 0.0200 +CU6 C6 C7 SINGLE n 1.530 0.0100 1.530 0.0100 +CU6 C5 C6 SINGLE n 1.519 0.0178 1.519 0.0178 +CU6 C4 C5 SINGLE n 1.556 0.0200 1.556 0.0200 +CU6 C5 S1 SINGLE n 1.818 0.0148 1.818 0.0148 +CU6 C4 N2 SINGLE n 1.446 0.0100 1.446 0.0100 +CU6 C1 N2 SINGLE n 1.346 0.0100 1.346 0.0100 +CU6 C2 C4 SINGLE n 1.547 0.0194 1.547 0.0194 +CU6 C3 S1 SINGLE n 1.787 0.0200 1.787 0.0200 +CU6 C1 O1 DOUBLE n 1.240 0.0100 1.240 0.0100 +CU6 C1 N1 SINGLE n 1.346 0.0100 1.346 0.0100 +CU6 C2 C3 SINGLE n 1.529 0.0100 1.529 0.0100 +CU6 C2 N1 SINGLE n 1.447 0.0100 1.447 0.0100 +CU6 C2 H1 SINGLE n 1.092 0.0100 0.987 0.0184 +CU6 C3 H2 SINGLE n 1.092 0.0100 0.990 0.0100 +CU6 C3 H3 SINGLE n 1.092 0.0100 0.990 0.0100 +CU6 C4 H4 SINGLE n 1.092 0.0100 0.987 0.0184 +CU6 C5 H5 SINGLE n 1.092 0.0100 1.000 0.0100 +CU6 C6 H6 SINGLE n 1.092 0.0100 0.980 0.0163 +CU6 C6 H7 SINGLE n 1.092 0.0100 0.980 0.0163 +CU6 C7 H8 SINGLE n 1.092 0.0100 0.982 0.0163 +CU6 C7 H9 SINGLE n 1.092 0.0100 0.982 0.0163 +CU6 C8 H10 SINGLE n 1.092 0.0100 0.982 0.0161 +CU6 C8 H11 SINGLE n 1.092 0.0100 0.982 0.0161 +CU6 C9 H12 SINGLE n 1.092 0.0100 0.981 0.0172 +CU6 C9 H13 SINGLE n 1.092 0.0100 0.981 0.0172 +CU6 C11 H14 SINGLE n 1.092 0.0100 0.979 0.0175 +CU6 C11 H15 SINGLE n 1.092 0.0100 0.979 0.0175 +CU6 C13 H16 SINGLE n 1.092 0.0100 0.981 0.0155 +CU6 C13 H17 SINGLE n 1.092 0.0100 0.981 0.0155 +CU6 C14 H18 SINGLE n 1.092 0.0100 0.979 0.0139 +CU6 C14 H19 SINGLE n 1.092 0.0100 0.979 0.0139 +CU6 C16 H20 SINGLE n 1.085 0.0150 0.943 0.0157 +CU6 C17 H21 SINGLE n 1.085 0.0150 0.943 0.0187 +CU6 C19 H22 SINGLE n 1.085 0.0150 0.931 0.0200 +CU6 C20 H23 SINGLE n 1.092 0.0100 0.981 0.0155 +CU6 C20 H24 SINGLE n 1.092 0.0100 0.981 0.0155 +CU6 C25 H25 SINGLE n 1.085 0.0150 0.944 0.0160 +CU6 C26 H26 SINGLE n 1.085 0.0150 0.931 0.0200 +CU6 C23 H27 SINGLE n 1.085 0.0150 0.943 0.0157 +CU6 C24 H28 SINGLE n 1.085 0.0150 0.943 0.0187 +CU6 C21 H29 SINGLE n 1.092 0.0100 0.979 0.0139 +CU6 C21 H30 SINGLE n 1.092 0.0100 0.979 0.0139 +CU6 C18 H31 SINGLE n 1.085 0.0150 0.944 0.0160 +CU6 C12 H32 SINGLE n 1.092 0.0100 0.981 0.0155 +CU6 C12 H33 SINGLE n 1.092 0.0100 0.981 0.0155 +CU6 N3 H34 SINGLE n 1.013 0.0120 0.874 0.0200 +CU6 N2 H35 SINGLE n 1.013 0.0120 0.863 0.0172 +CU6 N1 H36 SINGLE n 1.013 0.0120 0.863 0.0172 loop_ _chem_comp_angle.comp_id @@ -283,160 +359,158 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CU6 O1 C1 N1 123.000 3.000 -CU6 O1 C1 N2 123.000 3.000 -CU6 N1 C1 N2 120.000 3.000 -CU6 C1 N1 H36 120.000 3.000 -CU6 C1 N1 C2 121.500 3.000 -CU6 H36 N1 C2 118.500 3.000 -CU6 N1 C2 H1 108.550 3.000 -CU6 N1 C2 C4 110.000 3.000 -CU6 N1 C2 C3 110.000 3.000 -CU6 H1 C2 C4 108.340 3.000 -CU6 H1 C2 C3 108.340 3.000 -CU6 C4 C2 C3 111.000 3.000 -CU6 C2 C4 H4 108.340 3.000 -CU6 C2 C4 N2 110.000 3.000 -CU6 C2 C4 C5 111.000 3.000 -CU6 H4 C4 N2 108.550 3.000 -CU6 H4 C4 C5 108.340 3.000 -CU6 N2 C4 C5 110.000 3.000 -CU6 C4 N2 H35 118.500 3.000 -CU6 C4 N2 C1 121.500 3.000 -CU6 H35 N2 C1 120.000 3.000 -CU6 C4 C5 H5 108.340 3.000 -CU6 C4 C5 S1 109.500 3.000 -CU6 C4 C5 C6 111.000 3.000 -CU6 H5 C5 S1 109.500 3.000 -CU6 H5 C5 C6 108.340 3.000 -CU6 S1 C5 C6 109.500 3.000 -CU6 C5 S1 C3 87.002 3.000 -CU6 S1 C3 H3 109.500 3.000 -CU6 S1 C3 H2 109.500 3.000 -CU6 S1 C3 C2 109.500 3.000 -CU6 H3 C3 H2 107.900 3.000 -CU6 H3 C3 C2 109.470 3.000 -CU6 H2 C3 C2 109.470 3.000 -CU6 C5 C6 H6 109.470 3.000 -CU6 C5 C6 H7 109.470 3.000 -CU6 C5 C6 C7 111.000 3.000 -CU6 H6 C6 H7 107.900 3.000 -CU6 H6 C6 C7 109.470 3.000 -CU6 H7 C6 C7 109.470 3.000 -CU6 C6 C7 H8 109.470 3.000 -CU6 C6 C7 H9 109.470 3.000 -CU6 C6 C7 C8 111.000 3.000 -CU6 H8 C7 H9 107.900 3.000 -CU6 H8 C7 C8 109.470 3.000 -CU6 H9 C7 C8 109.470 3.000 -CU6 C7 C8 H10 109.470 3.000 -CU6 C7 C8 H11 109.470 3.000 -CU6 C7 C8 C9 111.000 3.000 -CU6 H10 C8 H11 107.900 3.000 -CU6 H10 C8 C9 109.470 3.000 -CU6 H11 C8 C9 109.470 3.000 -CU6 C8 C9 H12 109.470 3.000 -CU6 C8 C9 H13 109.470 3.000 -CU6 C8 C9 C10 109.470 3.000 -CU6 H12 C9 H13 107.900 3.000 -CU6 H12 C9 C10 109.470 3.000 -CU6 H13 C9 C10 109.470 3.000 -CU6 C9 C10 O2 120.500 3.000 -CU6 C9 C10 N3 116.500 3.000 -CU6 O2 C10 N3 123.000 3.000 -CU6 C10 N3 H34 120.000 3.000 -CU6 C10 N3 C11 121.500 3.000 -CU6 H34 N3 C11 118.500 3.000 -CU6 N3 C11 H14 109.470 3.000 -CU6 N3 C11 H15 109.470 3.000 -CU6 N3 C11 C12 112.000 3.000 -CU6 H14 C11 H15 107.900 3.000 -CU6 H14 C11 C12 109.470 3.000 -CU6 H15 C11 C12 109.470 3.000 -CU6 C11 C12 H32 109.470 3.000 -CU6 C11 C12 H33 109.470 3.000 -CU6 C11 C12 N4 109.470 3.000 -CU6 H32 C12 H33 107.900 3.000 -CU6 H32 C12 N4 109.470 3.000 -CU6 H33 C12 N4 109.470 3.000 -CU6 C12 N4 C13 109.470 3.000 -CU6 C12 N4 C20 109.470 3.000 -CU6 C12 N4 CU1 109.500 3.000 -CU6 C13 N4 C20 109.470 3.000 -CU6 C13 N4 CU1 109.500 3.000 -CU6 C20 N4 CU1 109.500 3.000 -CU6 N4 C13 H17 109.470 3.000 -CU6 N4 C13 H16 109.470 3.000 -CU6 N4 C13 C14 109.470 3.000 -CU6 H17 C13 H16 107.900 3.000 -CU6 H17 C13 C14 109.470 3.000 -CU6 H16 C13 C14 109.470 3.000 -CU6 N4 C20 H24 109.470 3.000 -CU6 N4 C20 H23 109.470 3.000 -CU6 N4 C20 C21 109.470 3.000 -CU6 H24 C20 H23 107.900 3.000 -CU6 H24 C20 C21 109.470 3.000 -CU6 H23 C20 C21 109.470 3.000 -CU6 N4 CU1 O3 90.000 3.000 -CU6 N4 CU1 O4 90.000 3.000 -CU6 N4 CU1 N6 90.000 3.000 -CU6 N4 CU1 N5 90.000 3.000 -CU6 O3 CU1 O4 90.000 3.000 -CU6 O3 CU1 N6 90.000 3.000 -CU6 O4 CU1 N6 90.000 3.000 -CU6 O3 CU1 N5 90.000 3.000 -CU6 O4 CU1 N5 90.000 3.000 -CU6 N6 CU1 N5 180.000 3.000 -CU6 CU1 O3 HO3 120.000 3.000 -CU6 CU1 O4 HO4 120.000 3.000 -CU6 CU1 N6 C23 120.000 3.000 -CU6 CU1 N6 C22 120.000 3.000 -CU6 C23 N6 C22 120.000 3.000 -CU6 N6 C23 H27 120.000 3.000 -CU6 N6 C23 C24 120.000 3.000 -CU6 H27 C23 C24 120.000 3.000 -CU6 C23 C24 H28 120.000 3.000 -CU6 C23 C24 C25 120.000 3.000 -CU6 H28 C24 C25 120.000 3.000 -CU6 C24 C25 H25 120.000 3.000 -CU6 C24 C25 C26 120.000 3.000 -CU6 H25 C25 C26 120.000 3.000 -CU6 C25 C26 H26 120.000 3.000 -CU6 C25 C26 C22 120.000 3.000 -CU6 H26 C26 C22 120.000 3.000 -CU6 N6 C22 C21 120.000 3.000 -CU6 N6 C22 C26 120.000 3.000 -CU6 C21 C22 C26 120.000 3.000 -CU6 C22 C21 H30 109.470 3.000 -CU6 C22 C21 H29 109.470 3.000 -CU6 C22 C21 C20 109.470 3.000 -CU6 H30 C21 H29 107.900 3.000 -CU6 H30 C21 C20 109.470 3.000 -CU6 H29 C21 C20 109.470 3.000 -CU6 CU1 N5 C16 120.000 3.000 -CU6 CU1 N5 C15 120.000 3.000 -CU6 C16 N5 C15 120.000 3.000 -CU6 N5 C16 H20 120.000 3.000 -CU6 N5 C16 C17 120.000 3.000 -CU6 H20 C16 C17 120.000 3.000 -CU6 N5 C15 C14 120.000 3.000 -CU6 N5 C15 C19 120.000 3.000 -CU6 C14 C15 C19 120.000 3.000 -CU6 C15 C14 H19 109.470 3.000 -CU6 C15 C14 H18 109.470 3.000 -CU6 C15 C14 C13 109.470 3.000 -CU6 H19 C14 H18 107.900 3.000 -CU6 H19 C14 C13 109.470 3.000 -CU6 H18 C14 C13 109.470 3.000 -CU6 C15 C19 H22 120.000 3.000 -CU6 C15 C19 C18 120.000 3.000 -CU6 H22 C19 C18 120.000 3.000 -CU6 C19 C18 H31 120.000 3.000 -CU6 C19 C18 C17 120.000 3.000 -CU6 H31 C18 C17 120.000 3.000 -CU6 C18 C17 H21 120.000 3.000 -CU6 C18 C17 C16 120.000 3.000 -CU6 H21 C17 C16 120.000 3.000 +CU6 CU1 N5 C16 121.0210 5.0 +CU6 CU1 N5 C15 121.0210 5.0 +CU6 CU1 N6 C23 121.0210 5.0 +CU6 CU1 N6 C22 121.0210 5.0 +CU6 CU1 N4 C12 109.47 5.0 +CU6 CU1 N4 C13 109.47 5.0 +CU6 CU1 N4 C20 109.47 5.0 +CU6 N2 C1 O1 125.896 1.55 +CU6 N2 C1 N1 108.208 1.50 +CU6 O1 C1 N1 125.896 1.55 +CU6 C4 C2 C3 108.476 3.00 +CU6 C4 C2 N1 102.833 1.50 +CU6 C4 C2 H1 110.728 1.50 +CU6 C3 C2 N1 114.000 3.00 +CU6 C3 C2 H1 110.608 1.50 +CU6 N1 C2 H1 110.185 1.50 +CU6 S1 C3 C2 106.405 3.00 +CU6 S1 C3 H2 110.460 1.50 +CU6 S1 C3 H3 110.460 1.50 +CU6 C2 C3 H2 110.391 1.50 +CU6 C2 C3 H3 110.391 1.50 +CU6 H2 C3 H3 108.555 1.50 +CU6 C5 C4 N2 114.000 3.00 +CU6 C5 C4 C2 108.461 1.50 +CU6 C5 C4 H4 110.742 1.50 +CU6 N2 C4 C2 102.833 1.50 +CU6 N2 C4 H4 110.185 1.50 +CU6 C2 C4 H4 110.728 1.50 +CU6 C6 C5 C4 115.638 3.00 +CU6 C6 C5 S1 112.468 3.00 +CU6 C6 C5 H5 107.958 1.50 +CU6 C4 C5 S1 104.439 3.00 +CU6 C4 C5 H5 108.008 1.50 +CU6 S1 C5 H5 107.905 1.50 +CU6 C7 C6 C5 114.367 3.00 +CU6 C7 C6 H6 108.645 1.50 +CU6 C7 C6 H7 108.645 1.50 +CU6 C5 C6 H6 108.636 1.50 +CU6 C5 C6 H7 108.636 1.50 +CU6 H6 C6 H7 107.591 1.50 +CU6 C8 C7 C6 112.579 3.00 +CU6 C8 C7 H8 108.661 1.50 +CU6 C8 C7 H9 108.661 1.50 +CU6 C6 C7 H8 109.093 1.50 +CU6 C6 C7 H9 109.093 1.50 +CU6 H8 C7 H9 107.572 1.94 +CU6 C9 C8 C7 113.986 3.00 +CU6 C9 C8 H10 108.843 1.50 +CU6 C9 C8 H11 108.843 1.50 +CU6 C7 C8 H10 108.606 1.80 +CU6 C7 C8 H11 108.606 1.80 +CU6 H10 C8 H11 107.566 1.82 +CU6 C10 C9 C8 112.779 1.69 +CU6 C10 C9 H12 108.933 1.50 +CU6 C10 C9 H13 108.933 1.50 +CU6 C8 C9 H12 108.951 1.50 +CU6 C8 C9 H13 108.951 1.50 +CU6 H12 C9 H13 107.827 1.56 +CU6 C12 C11 N3 110.875 3.00 +CU6 C12 C11 H14 109.465 1.50 +CU6 C12 C11 H15 109.465 1.50 +CU6 N3 C11 H14 109.159 1.50 +CU6 N3 C11 H15 109.159 1.50 +CU6 H14 C11 H15 107.969 1.50 +CU6 C14 C13 N4 114.325 3.00 +CU6 C14 C13 H16 108.636 1.50 +CU6 C14 C13 H17 108.636 1.50 +CU6 N4 C13 H16 108.350 1.50 +CU6 N4 C13 H17 108.350 1.50 +CU6 H16 C13 H17 107.729 1.50 +CU6 C15 C14 C13 111.100 1.50 +CU6 C15 C14 H18 109.126 1.50 +CU6 C15 C14 H19 109.126 1.50 +CU6 C13 C14 H18 109.564 1.50 +CU6 C13 C14 H19 109.564 1.50 +CU6 H18 C14 H19 107.895 1.50 +CU6 C17 C16 N5 123.607 1.50 +CU6 C17 C16 H20 118.470 1.50 +CU6 N5 C16 H20 117.931 1.50 +CU6 C18 C17 C16 118.416 1.50 +CU6 C18 C17 H21 120.859 1.50 +CU6 C16 C17 H21 120.724 1.50 +CU6 C18 C19 C15 119.320 1.50 +CU6 C18 C19 H22 120.564 1.50 +CU6 C15 C19 H22 120.117 1.50 +CU6 N4 C20 C21 114.325 3.00 +CU6 N4 C20 H23 108.350 1.50 +CU6 N4 C20 H24 108.350 1.50 +CU6 C21 C20 H23 108.636 1.50 +CU6 C21 C20 H24 108.636 1.50 +CU6 H23 C20 H24 107.729 1.50 +CU6 N6 C22 C26 121.656 1.50 +CU6 N6 C22 C21 116.715 1.50 +CU6 C26 C22 C21 121.629 1.89 +CU6 C24 C25 C26 119.034 1.50 +CU6 C24 C25 H25 120.498 1.50 +CU6 C26 C25 H25 120.467 1.50 +CU6 C25 C26 C22 119.320 1.50 +CU6 C25 C26 H26 120.564 1.50 +CU6 C22 C26 H26 120.117 1.50 +CU6 C23 N6 C22 117.958 1.50 +CU6 C24 C23 N6 123.607 1.50 +CU6 C24 C23 H27 118.470 1.50 +CU6 N6 C23 H27 117.931 1.50 +CU6 C23 C24 C25 118.416 1.50 +CU6 C23 C24 H28 120.724 1.50 +CU6 C25 C24 H28 120.859 1.50 +CU6 C22 C21 C20 111.100 1.50 +CU6 C22 C21 H29 109.126 1.50 +CU6 C22 C21 H30 109.126 1.50 +CU6 C20 C21 H29 109.564 1.50 +CU6 C20 C21 H30 109.564 1.50 +CU6 H29 C21 H30 107.895 1.50 +CU6 C12 N4 C13 112.624 3.00 +CU6 C12 N4 C20 112.624 3.00 +CU6 C13 N4 C20 112.624 3.00 +CU6 C16 N5 C15 117.958 1.50 +CU6 C17 C18 C19 119.034 1.50 +CU6 C17 C18 H31 120.498 1.50 +CU6 C19 C18 H31 120.467 1.50 +CU6 C19 C15 N5 121.656 1.50 +CU6 C19 C15 C14 121.629 1.89 +CU6 N5 C15 C14 116.715 1.50 +CU6 N4 C12 C11 112.766 3.00 +CU6 N4 C12 H32 109.141 1.50 +CU6 N4 C12 H33 109.141 1.50 +CU6 C11 C12 H32 108.988 1.50 +CU6 C11 C12 H33 108.988 1.50 +CU6 H32 C12 H33 107.919 1.50 +CU6 C10 N3 C11 123.124 2.41 +CU6 C10 N3 H34 117.928 3.00 +CU6 C11 N3 H34 118.948 2.54 +CU6 O2 C10 N3 121.672 1.50 +CU6 O2 C10 C9 121.605 1.50 +CU6 N3 C10 C9 116.724 2.00 +CU6 C4 N2 C1 113.758 1.58 +CU6 C4 N2 H35 124.258 3.00 +CU6 C1 N2 H35 121.984 3.00 +CU6 C5 S1 C3 89.912 3.00 +CU6 C1 N1 C2 113.758 1.58 +CU6 C1 N1 H36 121.984 3.00 +CU6 C2 N1 H36 124.258 3.00 +CU6 N5 CU1 N6 168.04 6.09 +CU6 N5 CU1 N4 95.25 8.42 +CU6 N5 CU1 O4 89.67 4.73 +CU6 N5 CU1 O3 89.67 4.73 +CU6 N6 CU1 N4 95.25 8.42 +CU6 N6 CU1 O4 89.67 4.73 +CU6 N6 CU1 O3 89.67 4.73 +CU6 N4 CU1 O4 95.03 7.28 +CU6 N4 CU1 O3 95.03 7.28 +CU6 O4 CU1 O3 168.42 7.79 loop_ _chem_comp_tor.comp_id @@ -448,47 +522,42 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CU6 var_1 O1 C1 N2 C4 180.000 20.000 2 -CU6 var_2 O1 C1 N1 C2 180.000 20.000 2 -CU6 var_3 C1 N1 C2 C4 0.000 20.000 3 -CU6 var_4 N1 C2 C3 S1 180.000 20.000 3 -CU6 var_5 N1 C2 C4 C5 180.000 20.000 3 -CU6 var_6 C2 C4 N2 C1 0.000 20.000 3 -CU6 var_7 C2 C4 C5 C6 180.000 20.000 3 -CU6 var_8 C4 C5 S1 C3 -47.967 20.000 3 -CU6 var_9 C5 S1 C3 C2 42.515 20.000 3 -CU6 var_10 C4 C5 C6 C7 180.000 20.000 3 -CU6 var_11 C5 C6 C7 C8 180.000 20.000 3 -CU6 var_12 C6 C7 C8 C9 180.000 20.000 3 -CU6 var_13 C7 C8 C9 C10 180.000 20.000 3 -CU6 var_14 C8 C9 C10 N3 180.000 20.000 3 -CU6 var_15 C9 C10 N3 C11 180.000 20.000 2 -CU6 var_16 C10 N3 C11 C12 0.000 20.000 3 -CU6 var_17 N3 C11 C12 N4 180.000 20.000 3 -CU6 var_18 C11 C12 N4 CU1 -177.559 20.000 3 -CU6 var_19 C12 N4 C13 C14 -52.057 20.000 3 -CU6 var_20 N4 C13 C14 C15 180.000 20.000 3 -CU6 var_21 C12 N4 C20 C21 154.542 20.000 3 -CU6 var_22 N4 C20 C21 C22 180.000 20.000 3 -CU6 var_23 C12 N4 CU1 N5 68.541 20.000 3 -CU6 var_24 N4 CU1 O3 HO3 180.000 20.000 3 -CU6 var_25 N4 CU1 O4 HO4 180.000 20.000 3 -CU6 var_26 N4 CU1 N6 C22 -32.014 20.000 3 -CU6 CONST_1 CU1 N6 C23 C24 0.000 0.000 0 -CU6 CONST_2 N6 C23 C24 C25 0.000 0.000 0 -CU6 CONST_3 C23 C24 C25 C26 0.000 0.000 0 -CU6 CONST_4 C24 C25 C26 C22 0.000 0.000 0 -CU6 CONST_5 CU1 N6 C22 C21 0.000 0.000 0 -CU6 CONST_6 N6 C22 C26 C25 0.000 0.000 0 -CU6 var_27 N6 C22 C21 C20 0.000 20.000 2 -CU6 var_28 N4 CU1 N5 C15 23.230 20.000 3 -CU6 CONST_7 CU1 N5 C16 C17 0.000 0.000 0 -CU6 CONST_8 N5 C16 C17 C18 0.000 0.000 0 -CU6 CONST_9 CU1 N5 C15 C19 0.000 0.000 0 -CU6 var_29 N5 C15 C14 C13 0.000 20.000 2 -CU6 CONST_10 N5 C15 C19 C18 0.000 0.000 0 -CU6 CONST_11 C15 C19 C18 C17 0.000 0.000 0 -CU6 CONST_12 C19 C18 C17 C16 0.000 0.000 0 +CU6 sp2_sp2_1 O1 C1 N2 C4 180.000 5.0 1 +CU6 sp2_sp2_2 O1 C1 N1 C2 180.000 5.0 1 +CU6 sp3_sp3_1 N4 C13 C14 C15 180.000 10.0 3 +CU6 sp3_sp3_2 C14 C13 N4 C12 180.000 10.0 3 +CU6 sp2_sp3_1 C19 C15 C14 C13 -90.000 20.0 6 +CU6 const_0 N5 C16 C17 C18 0.000 0.0 1 +CU6 const_1 C17 C16 N5 C15 0.000 0.0 1 +CU6 const_2 C16 C17 C18 C19 0.000 0.0 1 +CU6 const_3 C17 C18 C19 C15 0.000 0.0 1 +CU6 const_4 C14 C15 C19 C18 180.000 0.0 1 +CU6 sp3_sp3_3 N4 C20 C21 C22 180.000 10.0 3 +CU6 sp3_sp3_4 C21 C20 N4 C12 -60.000 10.0 3 +CU6 const_5 C21 C22 C26 C25 180.000 0.0 1 +CU6 const_6 C21 C22 N6 C23 180.000 0.0 1 +CU6 sp2_sp3_2 N6 C22 C21 C20 -90.000 20.0 6 +CU6 const_7 C24 C25 C26 C22 0.000 0.0 1 +CU6 const_8 C23 C24 C25 C26 0.000 0.0 1 +CU6 const_9 C24 C23 N6 C22 0.000 0.0 1 +CU6 sp3_sp3_5 C4 C2 C3 S1 180.000 10.0 3 +CU6 sp3_sp3_6 C3 C2 C4 C5 60.000 10.0 3 +CU6 sp2_sp3_3 C1 N1 C2 C4 0.000 20.0 6 +CU6 const_10 N6 C23 C24 C25 0.000 0.0 1 +CU6 sp3_sp3_7 C11 C12 N4 C13 -60.000 10.0 3 +CU6 const_11 C14 C15 N5 C16 180.000 0.0 1 +CU6 sp2_sp2_3 O2 C10 N3 C11 0.000 5.0 2 +CU6 sp3_sp3_8 C2 C3 S1 C5 -60.000 10.0 3 +CU6 sp2_sp3_4 C1 N2 C4 C5 120.000 20.0 6 +CU6 sp3_sp3_9 N2 C4 C5 C6 -60.000 10.0 3 +CU6 sp3_sp3_10 C6 C5 S1 C3 -60.000 10.0 3 +CU6 sp3_sp3_11 C4 C5 C6 C7 180.000 10.0 3 +CU6 sp3_sp3_12 C5 C6 C7 C8 180.000 10.0 3 +CU6 sp3_sp3_13 C6 C7 C8 C9 180.000 10.0 3 +CU6 sp3_sp3_14 C7 C8 C9 C10 180.000 10.0 3 +CU6 sp2_sp3_5 O2 C10 C9 C8 120.000 20.0 6 +CU6 sp3_sp3_15 N3 C11 C12 N4 180.000 10.0 3 +CU6 sp2_sp3_6 C10 N3 C11 C12 120.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -498,60 +567,102 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -CU6 chir_01 C2 C3 C4 N1 negativ -CU6 chir_02 C4 C2 C5 N2 negativ -CU6 chir_03 C5 C4 C6 S1 positiv -CU6 chir_04 N4 C13 C20 CU1 positiv +CU6 chir_1 C2 N1 C3 C4 negative +CU6 chir_2 C4 N2 C5 C2 positive +CU6 chir_3 C5 S1 C4 C6 positive +CU6 chir_4 N4 C12 C13 C20 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -CU6 plan-1 C1 0.020 -CU6 plan-1 N2 0.020 -CU6 plan-1 N1 0.020 -CU6 plan-1 O1 0.020 -CU6 plan-1 H35 0.020 -CU6 plan-1 H36 0.020 -CU6 plan-2 C16 0.020 -CU6 plan-2 C17 0.020 -CU6 plan-2 N5 0.020 -CU6 plan-2 H20 0.020 -CU6 plan-2 C19 0.020 -CU6 plan-2 C18 0.020 -CU6 plan-2 C15 0.020 -CU6 plan-2 H21 0.020 -CU6 plan-2 H22 0.020 -CU6 plan-2 CU1 0.020 -CU6 plan-2 H31 0.020 -CU6 plan-2 C14 0.020 -CU6 plan-3 C22 0.020 -CU6 plan-3 C26 0.020 -CU6 plan-3 N6 0.020 -CU6 plan-3 C21 0.020 -CU6 plan-3 C25 0.020 -CU6 plan-3 C23 0.020 -CU6 plan-3 C24 0.020 -CU6 plan-3 H25 0.020 -CU6 plan-3 H26 0.020 -CU6 plan-3 CU1 0.020 -CU6 plan-3 H27 0.020 -CU6 plan-3 H28 0.020 -CU6 plan-4 N3 0.020 -CU6 plan-4 C11 0.020 +CU6 plan-8 CU1 0.060 +CU6 plan-8 N5 0.060 +CU6 plan-8 C16 0.060 +CU6 plan-8 C15 0.060 +CU6 plan-9 CU1 0.060 +CU6 plan-9 N6 0.060 +CU6 plan-9 C23 0.060 +CU6 plan-9 C22 0.060 +CU6 plan-1 C14 0.020 +CU6 plan-1 C15 0.020 +CU6 plan-1 C16 0.020 +CU6 plan-1 C17 0.020 +CU6 plan-1 C18 0.020 +CU6 plan-1 C19 0.020 +CU6 plan-1 H20 0.020 +CU6 plan-1 H21 0.020 +CU6 plan-1 H22 0.020 +CU6 plan-1 H31 0.020 +CU6 plan-1 N5 0.020 +CU6 plan-2 C21 0.020 +CU6 plan-2 C22 0.020 +CU6 plan-2 C23 0.020 +CU6 plan-2 C24 0.020 +CU6 plan-2 C25 0.020 +CU6 plan-2 C26 0.020 +CU6 plan-2 H25 0.020 +CU6 plan-2 H26 0.020 +CU6 plan-2 H27 0.020 +CU6 plan-2 H28 0.020 +CU6 plan-2 N6 0.020 +CU6 plan-3 C1 0.020 +CU6 plan-3 N1 0.020 +CU6 plan-3 N2 0.020 +CU6 plan-3 O1 0.020 CU6 plan-4 C10 0.020 +CU6 plan-4 C11 0.020 CU6 plan-4 H34 0.020 +CU6 plan-4 N3 0.020 CU6 plan-5 C10 0.020 -CU6 plan-5 C9 0.020 -CU6 plan-5 N3 0.020 -CU6 plan-5 O2 0.020 -CU6 plan-5 H34 0.020 -CU6 plan-6 N2 0.020 -CU6 plan-6 C1 0.020 -CU6 plan-6 C4 0.020 +CU6 plan-5 C9 0.020 +CU6 plan-5 N3 0.020 +CU6 plan-5 O2 0.020 +CU6 plan-6 C1 0.020 +CU6 plan-6 C4 0.020 CU6 plan-6 H35 0.020 -CU6 plan-7 N1 0.020 -CU6 plan-7 C1 0.020 -CU6 plan-7 C2 0.020 +CU6 plan-6 N2 0.020 +CU6 plan-7 C1 0.020 +CU6 plan-7 C2 0.020 CU6 plan-7 H36 0.020 +CU6 plan-7 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CU6 ring-1 C1 NO +CU6 ring-1 C2 NO +CU6 ring-1 C4 NO +CU6 ring-1 N2 NO +CU6 ring-1 N1 NO +CU6 ring-2 C16 YES +CU6 ring-2 C17 YES +CU6 ring-2 C19 YES +CU6 ring-2 N5 YES +CU6 ring-2 C18 YES +CU6 ring-2 C15 YES +CU6 ring-3 C22 YES +CU6 ring-3 C25 YES +CU6 ring-3 C26 YES +CU6 ring-3 N6 YES +CU6 ring-3 C23 YES +CU6 ring-3 C24 YES +CU6 ring-4 C2 NO +CU6 ring-4 C3 NO +CU6 ring-4 C4 NO +CU6 ring-4 C5 NO +CU6 ring-4 S1 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CU6 acedrg 311 'dictionary generator' +CU6 'acedrg_database' 12 'data source' +CU6 rdkit 2019.09.1 'Chemoinformatics tool' +CU6 servalcat 0.4.93 'optimization tool' +CU6 metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CUA.cif b/c/CUA.cif index 5bb22723d..2048aaaf4 100644 --- a/c/CUA.cif +++ b/c/CUA.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CUA CUA 'DINUCLEAR COPPER ION ' NON-POLYMER 2 2 . +CUA CUA "DINUCLEAR COPPER ION" NON-POLYMER 1 0 . data_comp_CUA loop_ @@ -15,29 +15,19 @@ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CUA CU2 CU CU 0.000 0.000 0.000 0.000 -CUA CU1 CU CU 0.000 -1.142 0.000 -1.313 +CUA CU1 CU CU 0 3.251 14.825 31.624 +CUA CU2 CU CU 0 1.399 16.426 32.144 loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -CUA CU2 n/a CU1 START -CUA CU1 CU2 . END - -loop_ -_chem_comp_bond.comp_id -_chem_comp_bond.atom_id_1 -_chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd -CUA CU1 CU2 single 2.750 0.020 2.750 0.020 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CUA acedrg 311 'dictionary generator' +CUA 'acedrg_database' 12 'data source' +CUA metalCoord 0.1.63 'metal coordination analysis' +CUA servalcat 0.4.93 'optimization tool' diff --git a/c/CUB.cif b/c/CUB.cif index 424b8c197..f4aef2661 100644 --- a/c/CUB.cif +++ b/c/CUB.cif @@ -7,38 +7,39 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CUB CUB 'CU(I)-S-MO(IV)(=O)O-NBIC CLUSTER ' NON-POLYMER 20 11 . +CUB CUB "CU(I)-S-MO(IV)(=O)O-NBIC CLUSTER" NON-POLYMER 18 9 . data_comp_CUB loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CUB OM1 O O 0.000 96.455 144.436 143.980 -CUB MO MO MO 4.000 95.822 142.902 144.015 -CUB OM2 O O2 0.000 97.006 141.839 145.204 -CUB CZ C CT 0.000 97.615 141.071 144.390 -CUB S S S2 0.000 97.095 141.349 142.783 -CUB NZ N NT 0.000 98.595 140.228 144.647 -CUB CU CU CU 1.000 98.816 138.831 143.505 -CUB C1Z C CH2 0.000 99.010 140.139 146.033 -CUB H11 H H 0.000 99.670 139.277 146.153 -CUB H12 H H 0.000 98.127 140.010 146.662 -CUB C2Z C CH2 0.000 99.686 141.301 146.410 -CUB H21 H H 0.000 100.009 141.105 147.435 -CUB H22 H H 0.000 98.914 142.073 146.414 -CUB C3Z C CH2 0.000 100.749 141.723 145.670 -CUB H31 H H 0.000 100.306 142.104 144.747 -CUB H32 H H 0.000 101.311 140.812 145.454 -CUB C4Z C CH3 0.000 101.736 142.828 146.288 -CUB H43 H H 0.000 101.204 143.726 146.506 -CUB H42 H H 0.000 102.178 142.472 147.191 -CUB H41 H H 0.000 102.517 143.059 145.600 +CUB CU CU CU CU 1.00 98.711 138.597 143.668 +CUB MO MO MO MO 5.00 95.666 141.938 143.896 +CUB C3Z C3Z C CH2 0 101.209 141.592 145.977 +CUB C2Z C2Z C CH2 0 99.793 141.411 146.534 +CUB C1Z C1Z C CH2 0 99.020 140.193 146.032 +CUB NZ NZ N N -1 98.522 140.353 144.669 +CUB S S S S1 -1 97.092 140.966 142.649 +CUB CZ CZ C C -1 97.394 140.951 144.304 +CUB OM2 OM2 O OC -1 96.594 141.478 145.098 +CUB C4Z C4Z C CH3 0 101.899 142.885 146.379 +CUB OM1 OM1 O O -1 96.187 143.817 143.696 +CUB H31 H31 H H 0 101.171 141.556 144.997 +CUB H32 H32 H H 0 101.763 140.840 146.275 +CUB H21 H21 H H 0 99.252 142.202 146.313 +CUB H22 H22 H H 0 99.836 141.348 147.513 +CUB H11 H11 H H 0 98.262 140.025 146.629 +CUB H12 H12 H H 0 99.598 139.401 146.069 +CUB H41 H41 H H 0 102.794 142.910 145.992 +CUB H42 H42 H H 0 101.965 142.933 147.352 +CUB H43 H43 H H 0 101.384 143.647 146.050 loop_ _chem_comp_tree.comp_id @@ -46,59 +47,83 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -CUB OM1 n/a MO START -CUB MO OM1 OM2 . -CUB OM2 MO CZ . -CUB CZ OM2 NZ . -CUB S CZ . . -CUB NZ CZ C1Z . -CUB CU NZ . . -CUB C1Z NZ C2Z . -CUB H11 C1Z . . -CUB H12 C1Z . . +CUB OM1 n/a MO START +CUB MO OM1 OM2 . +CUB OM2 MO CZ . +CUB CZ OM2 NZ . +CUB S CZ . . +CUB NZ CZ C1Z . +CUB CU NZ . . +CUB C1Z NZ C2Z . +CUB H11 C1Z . . +CUB H12 C1Z . . CUB C2Z C1Z C3Z . -CUB H21 C2Z . . -CUB H22 C2Z . . +CUB H21 C2Z . . +CUB H22 C2Z . . CUB C3Z C2Z C4Z . -CUB H31 C3Z . . -CUB H32 C3Z . . +CUB H31 C3Z . . +CUB H32 C3Z . . CUB C4Z C3Z H41 . -CUB H43 C4Z . . -CUB H42 C4Z . . -CUB H41 C4Z . END -CUB MO S . ADD -CUB MO CZ . ADD +CUB H43 C4Z . . +CUB H42 C4Z . . +CUB H41 C4Z . END +CUB MO S . ADD +CUB MO CZ . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CUB C3Z C(CCHH)(CH3)(H)2 +CUB C2Z C(CCHH)(CHHN)(H)2 +CUB C1Z C(CCHH)(NC)(H)2 +CUB NZ N(CCHH)(COS) +CUB S S(CNO) +CUB CZ C(NC)(O)(S) +CUB OM2 O(CNS) +CUB C4Z C(CCHH)(H)3 +CUB OM1 O +CUB H31 H(CCCH) +CUB H32 H(CCCH) +CUB H21 H(CCCH) +CUB H22 H(CCCH) +CUB H11 H(CCHN) +CUB H12 H(CCHN) +CUB H41 H(CCHH) +CUB H42 H(CCHH) +CUB H43 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CUB C3Z C2Z single 1.524 0.020 1.524 0.020 -CUB C4Z C3Z single 1.513 0.020 1.513 0.020 -CUB H31 C3Z single 1.089 0.010 0.989 0.005 -CUB H32 C3Z single 1.089 0.010 0.989 0.005 -CUB C2Z C1Z single 1.524 0.020 1.524 0.020 -CUB H21 C2Z single 1.089 0.010 0.989 0.005 -CUB H22 C2Z single 1.089 0.010 0.989 0.005 -CUB C1Z NZ single 1.469 0.020 1.469 0.020 -CUB H11 C1Z single 1.089 0.010 0.989 0.005 -CUB H12 C1Z single 1.089 0.010 0.989 0.005 -CUB CU NZ single 2.085 0.020 2.085 0.020 -CUB NZ CZ single 1.472 0.020 1.472 0.020 -CUB MO S single 2.325 0.020 2.325 0.020 -CUB MO CZ single 2.087 0.020 2.087 0.020 -CUB OM2 MO single 1.960 0.020 1.960 0.020 -CUB MO OM1 double 1.865 0.020 1.865 0.020 -CUB S CZ single 1.762 0.020 1.762 0.020 -CUB CZ OM2 single 1.426 0.020 1.426 0.020 -CUB H41 C4Z single 1.089 0.010 0.989 0.005 -CUB H42 C4Z single 1.089 0.010 0.989 0.005 -CUB H43 C4Z single 1.089 0.010 0.989 0.005 +CUB NZ CU SINGLE n 2.03 0.2 2.03 0.2 +CUB MO S SINGLE n 2.38 0.13 2.38 0.13 +CUB MO CZ SINGLE n 2.050 0.04 2.050 0.04 +CUB MO OM2 SINGLE n 1.96 0.23 1.96 0.23 +CUB MO OM1 SINGLE n 1.96 0.23 1.96 0.23 +CUB C3Z C2Z SINGLE n 1.519 0.0200 1.519 0.0200 +CUB C3Z C4Z SINGLE n 1.513 0.0200 1.513 0.0200 +CUB C2Z C1Z SINGLE n 1.524 0.0136 1.524 0.0136 +CUB C1Z NZ SINGLE n 1.454 0.0144 1.454 0.0144 +CUB NZ CZ SINGLE n 1.313 0.0200 1.313 0.0200 +CUB S CZ SINGLE n 1.674 0.0190 1.674 0.0190 +CUB CZ OM2 SINGLE n 1.229 0.0200 1.229 0.0200 +CUB C3Z H31 SINGLE n 1.092 0.0100 0.981 0.0155 +CUB C3Z H32 SINGLE n 1.092 0.0100 0.981 0.0155 +CUB C2Z H21 SINGLE n 1.092 0.0100 0.982 0.0161 +CUB C2Z H22 SINGLE n 1.092 0.0100 0.982 0.0161 +CUB C1Z H11 SINGLE n 1.092 0.0100 0.980 0.0107 +CUB C1Z H12 SINGLE n 1.092 0.0100 0.980 0.0107 +CUB C4Z H41 SINGLE n 1.092 0.0100 0.976 0.0140 +CUB C4Z H42 SINGLE n 1.092 0.0100 0.976 0.0140 +CUB C4Z H43 SINGLE n 1.092 0.0100 0.976 0.0140 loop_ _chem_comp_angle.comp_id @@ -107,47 +132,39 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CUB OM1 MO OM2 90.000 3.000 -CUB OM1 MO S 90.000 3.000 -CUB OM1 MO CZ 90.000 3.000 -CUB S MO CZ 46.692 3.000 -CUB OM2 MO S 90.000 3.000 -CUB OM2 MO CZ 41.117 3.000 -CUB MO OM2 CZ 74.244 3.000 -CUB OM2 CZ S 109.500 3.000 -CUB OM2 CZ NZ 109.500 3.000 -CUB OM2 CZ MO 64.639 3.000 -CUB S CZ NZ 109.500 3.000 -CUB S CZ MO 73.778 3.000 -CUB NZ CZ MO 109.500 3.000 -CUB CZ S MO 59.530 3.000 -CUB CZ NZ CU 109.500 3.000 -CUB CZ NZ C1Z 109.500 3.000 -CUB CU NZ C1Z 109.500 3.000 -CUB NZ C1Z H11 109.470 3.000 -CUB NZ C1Z H12 109.470 3.000 -CUB NZ C1Z C2Z 109.470 3.000 -CUB H11 C1Z H12 107.900 3.000 -CUB H11 C1Z C2Z 109.470 3.000 -CUB H12 C1Z C2Z 109.470 3.000 -CUB C1Z C2Z H21 109.470 3.000 -CUB C1Z C2Z H22 109.470 3.000 -CUB C1Z C2Z C3Z 111.000 3.000 -CUB H21 C2Z H22 107.900 3.000 -CUB H21 C2Z C3Z 109.470 3.000 -CUB H22 C2Z C3Z 109.470 3.000 -CUB C2Z C3Z H31 109.470 3.000 -CUB C2Z C3Z H32 109.470 3.000 -CUB C2Z C3Z C4Z 111.000 3.000 -CUB H31 C3Z H32 107.900 3.000 -CUB H31 C3Z C4Z 109.470 3.000 -CUB H32 C3Z C4Z 109.470 3.000 -CUB C3Z C4Z H43 109.470 3.000 -CUB C3Z C4Z H42 109.470 3.000 -CUB C3Z C4Z H41 109.470 3.000 -CUB H43 C4Z H42 109.470 3.000 -CUB H43 C4Z H41 109.470 3.000 -CUB H42 C4Z H41 109.470 3.000 +CUB CU NZ C1Z 109.47 5.0 +CUB CU NZ CZ 109.47 5.0 +CUB C2Z C3Z C4Z 113.049 3.00 +CUB C2Z C3Z H31 108.940 1.50 +CUB C2Z C3Z H32 108.940 1.50 +CUB C4Z C3Z H31 108.861 1.94 +CUB C4Z C3Z H32 108.861 1.94 +CUB H31 C3Z H32 107.740 2.11 +CUB C3Z C2Z C1Z 114.288 3.00 +CUB C3Z C2Z H21 109.425 1.50 +CUB C3Z C2Z H22 109.425 1.50 +CUB C1Z C2Z H21 108.554 3.00 +CUB C1Z C2Z H22 108.554 3.00 +CUB H21 C2Z H22 107.958 2.23 +CUB C2Z C1Z NZ 112.751 3.00 +CUB C2Z C1Z H11 109.346 1.50 +CUB C2Z C1Z H12 109.346 1.50 +CUB NZ C1Z H11 109.199 2.06 +CUB NZ C1Z H12 109.199 2.06 +CUB H11 C1Z H12 108.186 3.00 +CUB C1Z NZ CZ 120.232 3.00 +CUB NZ CZ S 117.788 3.00 +CUB NZ CZ OM2 121.366 3.00 +CUB S CZ OM2 120.846 1.50 +CUB C3Z C4Z H41 109.544 1.50 +CUB C3Z C4Z H42 109.544 1.50 +CUB C3Z C4Z H43 109.544 1.50 +CUB H41 C4Z H42 109.381 1.50 +CUB H41 C4Z H43 109.381 1.50 +CUB H42 C4Z H43 109.381 1.50 +CUB S MO OM2 101.53 5.0 +CUB S MO OM1 101.54 5.0 +CUB OM2 MO OM1 101.54 5.0 loop_ _chem_comp_tor.comp_id @@ -159,16 +176,11 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CUB var_1 OM1 MO S CZ 98.988 20.000 1 -CUB var_2 OM1 MO CZ OM2 81.587 20.000 1 -CUB var_3 OM1 MO OM2 CZ -108.599 20.000 1 -CUB var_4 MO OM2 CZ NZ 174.334 20.000 1 -CUB var_5 OM2 CZ S MO 0.423 20.000 1 -CUB var_6 OM2 CZ NZ C1Z 1.658 20.000 1 -CUB var_7 CZ NZ C1Z C2Z -71.234 20.000 1 -CUB var_8 NZ C1Z C2Z C3Z -53.744 20.000 3 -CUB var_9 C1Z C2Z C3Z C4Z -165.154 20.000 3 -CUB var_10 C2Z C3Z C4Z H41 179.991 20.000 3 +CUB sp3_sp3_1 C1Z C2Z C3Z C4Z 180.000 10.0 3 +CUB sp3_sp3_2 C2Z C3Z C4Z H41 180.000 10.0 3 +CUB sp3_sp3_3 NZ C1Z C2Z C3Z 180.000 10.0 3 +CUB sp2_sp3_1 CZ NZ C1Z C2Z 120.000 20.0 6 +CUB sp2_sp2_1 S CZ NZ C1Z 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -178,5 +190,25 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -CUB chir_01 NZ C1Z CU CZ negativ -CUB chir_02 CZ NZ MO S negativ +CUB chir_1 CZ S OM2 NZ positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +CUB plan-1 CZ 0.020 +CUB plan-1 NZ 0.020 +CUB plan-1 OM2 0.020 +CUB plan-1 S 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CUB acedrg 311 'dictionary generator' +CUB 'acedrg_database' 12 'data source' +CUB rdkit 2019.09.1 'Chemoinformatics tool' +CUB servalcat 0.4.93 'optimization tool' +CUB metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CUF.cif b/c/CUF.cif index a77791616..01ce1be16 100644 --- a/c/CUF.cif +++ b/c/CUF.cif @@ -7,201 +7,290 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CUF CUF 'N,N-Bis[4-[[1-(2-ethyl)piperidine]ox' NON-POLYMER 83 45 . +CUF CUF . NON-POLYMER 82 44 . data_comp_CUF loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CUF C1 C CR66 0 19.683 24.529 4.502 -CUF F1 F F 0.000 27.543 27.876 4.920 -CUF N1 N N 0.000 22.501 25.623 5.057 -CUF O1 O O2 0.000 19.574 25.827 4.905 -CUF CU1 CU CU 0.000 21.135 27.050 5.166 -CUF C2 C CR16 0.000 18.515 23.815 4.255 -CUF F2 F F 0.000 27.252 25.144 4.658 -CUF N2 N N 0.000 22.734 28.238 5.330 -CUF O2 O O2 0.000 19.809 28.551 5.204 -CUF C3 C CR6 0.000 18.570 22.468 3.911 -CUF N3 N NT 0.000 15.803 19.342 1.613 -CUF O3 O O2 0.000 17.423 21.780 3.656 -CUF C4 C CR16 0.000 19.786 21.805 3.804 -CUF N4 N NT 0.000 16.567 35.895 5.906 -CUF O4 O O2 0.000 18.315 33.061 5.057 -CUF C5 C CR16 0.000 20.979 22.468 4.053 -CUF C6 C CR66 0.000 20.985 23.813 4.411 -CUF C7 C CR16 0.000 22.303 24.457 4.631 -CUF C8 C CR56 0.000 23.805 26.135 5.111 -CUF C9 C CR16 0.000 24.911 25.344 4.877 -CUF C10 C CR6 0.000 26.171 25.928 4.831 -CUF C11 C CR6 0.000 26.312 27.312 4.968 -CUF C12 C CR16 0.000 25.179 28.114 5.149 -CUF C13 C CR56 0.000 23.934 27.511 5.239 -CUF C14 C CR16 0.000 22.740 29.497 5.211 -CUF C15 C CR66 0.000 21.542 30.379 5.183 -CUF C16 C CR16 0.000 21.748 31.757 5.156 -CUF C17 C CR16 0.000 20.673 32.644 5.120 -CUF C18 C CR6 0.000 19.362 32.173 5.102 -CUF C19 C CR16 0.000 19.103 30.806 5.124 -CUF C20 C CR66 0.000 20.140 29.880 5.163 -CUF C21 C CH2 0.000 17.498 20.583 2.876 -CUF C22 C CH2 0.000 16.483 20.645 1.735 -CUF C23 C CH2 0.000 16.709 18.375 0.957 -CUF C24 C CH2 0.000 16.032 17.011 0.865 -CUF C25 C CH2 0.000 14.746 17.138 0.073 -CUF C26 C CH2 0.000 13.844 18.188 0.686 -CUF C27 C CH2 0.000 14.569 19.509 0.812 -CUF C28 C CH2 0.000 18.333 34.230 5.872 -CUF C29 C CH2 0.000 16.912 34.529 6.353 -CUF C30 C CH2 0.000 17.090 36.105 4.537 -CUF C31 C CH2 0.000 16.828 37.557 4.076 -CUF C32 C CH2 0.000 15.331 37.888 4.125 -CUF C33 C CH2 0.000 14.750 37.516 5.503 -CUF C34 C CH2 0.000 15.101 36.061 5.906 -CUF H1 H H 0.000 17.558 24.310 4.331 -CUF H2 H H 0.000 19.803 20.762 3.524 -CUF H3 H H 0.000 21.914 21.934 3.968 -CUF H4 H H 0.000 23.178 23.866 4.403 -CUF H5 H H 0.000 24.798 24.280 4.731 -CUF H6 H H 0.000 25.274 29.188 5.218 -CUF H7 H H 0.000 23.704 29.976 5.121 -CUF H8 H H 0.000 22.756 32.144 5.163 -CUF H9 H H 0.000 20.859 33.708 5.106 -CUF H10 H H 0.000 18.081 30.459 5.111 -CUF H11 H H 0.000 18.511 20.482 2.458 -CUF H12 H H 0.000 17.275 19.716 3.516 -CUF H13 H H 0.000 17.003 20.878 0.794 -CUF H14 H H 0.000 15.740 21.428 1.947 -CUF H15 H H 0.000 16.951 18.731 -0.055 -CUF H16 H H 0.000 17.633 18.284 1.546 -CUF H17 H H 0.000 16.704 16.301 0.361 -CUF H18 H H 0.000 15.805 16.645 1.877 -CUF H19 H H 0.000 14.987 17.429 -0.960 -CUF H20 H H 0.000 14.224 16.169 0.076 -CUF H21 H H 0.000 12.961 18.323 0.043 -CUF H22 H H 0.000 13.531 17.853 1.686 -CUF H23 H H 0.000 13.911 20.237 1.309 -CUF H24 H H 0.000 14.835 19.873 -0.191 -CUF H25 H H 0.000 18.988 34.064 6.740 -CUF H26 H H 0.000 18.711 35.081 5.287 -CUF H27 H H 0.000 16.863 34.467 7.450 -CUF H28 H H 0.000 16.207 33.802 5.924 -CUF H29 H H 0.000 18.173 35.915 4.531 -CUF H30 H H 0.000 16.586 35.411 3.848 -CUF H31 H H 0.000 17.368 38.246 4.741 -CUF H32 H H 0.000 17.186 37.674 3.043 -CUF H33 H H 0.000 15.192 38.965 3.952 -CUF H34 H H 0.000 14.808 37.316 3.344 -CUF H35 H H 0.000 15.167 38.200 6.257 -CUF H36 H H 0.000 13.655 37.615 5.462 -CUF H37 H H 0.000 14.652 35.361 5.186 -CUF H38 H H 0.000 14.707 35.853 6.912 +CUF CU1 CU1 CU CU 2.00 21.368 27.041 4.786 +CUF C1 C1 C CR6 0 19.830 24.634 4.395 +CUF F1 F1 F F 0 27.730 27.753 5.362 +CUF N1 N1 N N 1 22.668 25.612 4.611 +CUF O1 O1 O OC -1 19.831 25.851 4.753 +CUF C2 C2 C CR16 0 18.563 23.973 4.231 +CUF F2 F2 F F 0 27.503 25.129 4.857 +CUF N2 N2 N N 1 22.892 28.199 5.113 +CUF O2 O2 O OC -1 20.100 28.506 4.645 +CUF C3 C3 C CR6 0 18.475 22.637 3.855 +CUF N3 N3 N N30 0 15.971 19.360 1.617 +CUF O3 O3 O O 0 17.160 22.211 3.751 +CUF C4 C4 C CR16 0 19.643 21.925 3.612 +CUF N4 N4 N N30 0 16.347 35.868 5.452 +CUF O4 O4 O O 0 18.069 32.574 5.540 +CUF C5 C5 C CR16 0 20.864 22.542 3.765 +CUF C6 C6 C CR6 0 21.005 23.890 4.153 +CUF C7 C7 C C1 0 22.356 24.407 4.271 +CUF C8 C8 C CR6 0 23.997 26.092 4.798 +CUF C9 C9 C CR16 0 25.157 25.311 4.728 +CUF C10 C10 C CR6 0 26.385 25.885 4.921 +CUF C11 C11 C CR6 0 26.501 27.223 5.179 +CUF C12 C12 C CR16 0 25.391 28.021 5.250 +CUF C13 C13 C CR6 0 24.117 27.472 5.065 +CUF C14 C14 C C1 0 22.783 29.447 5.419 +CUF C15 C15 C CR6 0 21.545 30.203 5.435 +CUF C16 C16 C CR16 0 21.616 31.545 5.856 +CUF C17 C17 C CR16 0 20.519 32.374 5.918 +CUF C18 C18 C CR6 0 19.272 31.891 5.544 +CUF C19 C19 C CR16 0 19.151 30.573 5.116 +CUF C20 C20 C CR6 0 20.286 29.693 5.050 +CUF C21 C21 C CH2 0 16.789 20.843 3.478 +CUF C22 C22 C CH2 0 16.685 20.607 1.985 +CUF C23 C23 C CH2 0 16.772 18.397 0.795 +CUF C24 C24 C CH2 0 16.049 17.065 0.601 +CUF C25 C25 C CH2 0 14.646 17.255 0.033 +CUF C26 C26 C CH2 0 13.846 18.259 0.858 +CUF C27 C27 C CH2 0 14.601 19.573 1.048 +CUF C28 C28 C CH2 0 17.971 33.946 5.966 +CUF C29 C29 C CH2 0 16.545 34.429 5.760 +CUF C30 C30 C CH2 0 16.626 36.260 4.029 +CUF C31 C31 C CH2 0 16.517 37.767 3.811 +CUF C32 C32 C CH2 0 15.171 38.310 4.275 +CUF C33 C33 C CH2 0 14.879 37.898 5.714 +CUF C34 C34 C CH2 0 15.020 36.391 5.919 +CUF H1 H1 H H 0 17.778 24.461 4.394 +CUF H2 H2 H H 0 19.609 21.023 3.351 +CUF H3 H3 H H 0 21.643 22.038 3.600 +CUF H4 H4 H H 0 23.049 23.811 4.061 +CUF H5 H5 H H 0 25.099 24.393 4.555 +CUF H6 H6 H H 0 25.491 28.935 5.428 +CUF H7 H7 H H 0 23.558 29.915 5.665 +CUF H8 H8 H H 0 22.453 31.891 6.115 +CUF H9 H9 H H 0 20.625 33.261 6.210 +CUF H10 H10 H H 0 18.310 30.242 4.863 +CUF H11 H11 H H 0 15.927 20.662 3.891 +CUF H12 H12 H H 0 17.442 20.236 3.862 +CUF H13 H13 H H 0 16.226 21.377 1.585 +CUF H14 H14 H H 0 17.595 20.583 1.618 +CUF H15 H15 H H 0 17.624 18.230 1.238 +CUF H16 H16 H H 0 16.961 18.793 -0.076 +CUF H17 H17 H H 0 15.992 16.599 1.463 +CUF H18 H18 H H 0 16.571 16.502 -0.009 +CUF H19 H19 H H 0 14.179 16.395 0.028 +CUF H20 H20 H H 0 14.708 17.568 -0.893 +CUF H21 H21 H H 0 13.644 17.872 1.736 +CUF H22 H22 H H 0 12.993 18.440 0.407 +CUF H23 H23 H H 0 14.675 20.031 0.190 +CUF H24 H24 H H 0 14.091 20.145 1.649 +CUF H25 H25 H H 0 18.585 34.494 5.450 +CUF H26 H26 H H 0 18.208 34.012 6.907 +CUF H27 H27 H H 0 16.147 33.899 5.036 +CUF H28 H28 H H 0 16.051 34.211 6.580 +CUF H29 H29 H H 0 15.998 35.802 3.439 +CUF H30 H30 H H 0 17.525 35.974 3.786 +CUF H31 H31 H H 0 16.635 37.964 2.857 +CUF H32 H32 H H 0 17.238 38.218 4.301 +CUF H33 H33 H H 0 14.462 37.974 3.688 +CUF H34 H34 H H 0 15.175 39.287 4.211 +CUF H35 H35 H H 0 13.966 38.170 5.948 +CUF H36 H36 H H 0 15.495 38.366 6.318 +CUF H37 H37 H H 0 14.913 36.196 6.868 +CUF H38 H38 H H 0 14.305 35.933 5.438 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CUF C1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|O<2>} +CUF F1 F(C[6a]C[6a]2) +CUF N1 N(C[6a]C[6a]2)(CC[6a]H) +CUF O1 O(C[6a]C[6a]2) +CUF C2 C[6a](C[6a]C[6a]O)2(H){1|H<1>,2|C<3>} +CUF F2 F(C[6a]C[6a]2) +CUF N2 N(C[6a]C[6a]2)(CC[6a]H) +CUF O2 O(C[6a]C[6a]2) +CUF C3 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|H<1>,1|O<1>} +CUF N3 N[6](C[6]C[6]HH)2(CCHH){1|C<4>,4|H<1>} +CUF O3 O(C[6a]C[6a]2)(CCHH) +CUF C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +CUF N4 N[6](C[6]C[6]HH)2(CCHH){1|C<4>,4|H<1>} +CUF O4 O(C[6a]C[6a]2)(CCHH) +CUF C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|O<1>,1|O<2>} +CUF C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHN){1|C<3>,2|H<1>} +CUF C7 C(C[6a]C[6a]2)(NC[6a])(H) +CUF C8 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NC){1|C<3>,1|F<1>,1|H<1>} +CUF C9 C[6a](C[6a]C[6a]F)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|N<2>} +CUF C10 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(F){1|C<3>,1|H<1>,1|N<2>} +CUF C11 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(F){1|C<3>,1|H<1>,1|N<2>} +CUF C12 C[6a](C[6a]C[6a]F)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|N<2>} +CUF C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NC){1|C<3>,1|F<1>,1|H<1>} +CUF C14 C(C[6a]C[6a]2)(NC[6a])(H) +CUF C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHN){1|C<3>,2|H<1>} +CUF C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|O<1>,1|O<2>} +CUF C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +CUF C18 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|H<1>,1|O<1>} +CUF C19 C[6a](C[6a]C[6a]O)2(H){1|H<1>,2|C<3>} +CUF C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|O<2>} +CUF C21 C(CN[6]HH)(OC[6a])(H)2 +CUF C22 C(N[6]C[6]2)(CHHO)(H)2 +CUF C23 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +CUF C24 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +CUF C25 C[6](C[6]C[6]HH)2(H)2{1|N<3>,4|H<1>} +CUF C26 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +CUF C27 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +CUF C28 C(CN[6]HH)(OC[6a])(H)2 +CUF C29 C(N[6]C[6]2)(CHHO)(H)2 +CUF C30 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +CUF C31 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +CUF C32 C[6](C[6]C[6]HH)2(H)2{1|N<3>,4|H<1>} +CUF C33 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +CUF C34 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +CUF H1 H(C[6a]C[6a]2) +CUF H2 H(C[6a]C[6a]2) +CUF H3 H(C[6a]C[6a]2) +CUF H4 H(CC[6a]N) +CUF H5 H(C[6a]C[6a]2) +CUF H6 H(C[6a]C[6a]2) +CUF H7 H(CC[6a]N) +CUF H8 H(C[6a]C[6a]2) +CUF H9 H(C[6a]C[6a]2) +CUF H10 H(C[6a]C[6a]2) +CUF H11 H(CCHO) +CUF H12 H(CCHO) +CUF H13 H(CN[6]CH) +CUF H14 H(CN[6]CH) +CUF H15 H(C[6]C[6]N[6]H) +CUF H16 H(C[6]C[6]N[6]H) +CUF H17 H(C[6]C[6]2H) +CUF H18 H(C[6]C[6]2H) +CUF H19 H(C[6]C[6]2H) +CUF H20 H(C[6]C[6]2H) +CUF H21 H(C[6]C[6]2H) +CUF H22 H(C[6]C[6]2H) +CUF H23 H(C[6]C[6]N[6]H) +CUF H24 H(C[6]C[6]N[6]H) +CUF H25 H(CCHO) +CUF H26 H(CCHO) +CUF H27 H(CN[6]CH) +CUF H28 H(CN[6]CH) +CUF H29 H(C[6]C[6]N[6]H) +CUF H30 H(C[6]C[6]N[6]H) +CUF H31 H(C[6]C[6]2H) +CUF H32 H(C[6]C[6]2H) +CUF H33 H(C[6]C[6]2H) +CUF H34 H(C[6]C[6]2H) +CUF H35 H(C[6]C[6]2H) +CUF H36 H(C[6]C[6]2H) +CUF H37 H(C[6]C[6]N[6]H) +CUF H38 H(C[6]C[6]N[6]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CUF C1 O1 SING 1.373 0.020 1.373 0.020 -CUF C1 C2 DOUB 1.388 0.013 1.388 0.013 -CUF C1 C6 SING 1.399 0.015 1.399 0.015 -CUF F1 C11 SING 1.350 0.012 1.350 0.012 -CUF N1 C7 DOUB 1.299 0.017 1.299 0.017 -CUF N1 C8 SING 1.422 0.017 1.422 0.017 -CUF C2 C3 SING 1.382 0.016 1.382 0.016 -CUF C2 H1 SING 1.082 0.013 0.940 0.020 -CUF F2 C10 SING 1.350 0.012 1.350 0.012 -CUF N2 C13 SING 1.422 0.017 1.422 0.017 -CUF N2 C14 DOUB 1.299 0.017 1.299 0.017 -CUF O2 C20 SING 1.373 0.020 1.373 0.020 -CUF C3 O3 SING 1.370 0.016 1.370 0.016 -CUF C3 C4 DOUB 1.384 0.015 1.384 0.015 -CUF N3 C22 SING 1.470 0.010 1.470 0.010 -CUF N3 C23 SING 1.459 0.020 1.459 0.020 -CUF N3 C27 SING 1.459 0.020 1.459 0.020 -CUF O3 C21 SING 1.431 0.014 1.431 0.014 -CUF C4 C5 SING 1.363 0.018 1.363 0.018 -CUF C4 H2 SING 1.082 0.013 0.949 0.020 -CUF N4 C29 SING 1.470 0.010 1.470 0.010 -CUF N4 C30 SING 1.459 0.020 1.459 0.020 -CUF N4 C34 SING 1.459 0.020 1.459 0.020 -CUF O4 C18 SING 1.370 0.016 1.370 0.016 -CUF O4 C28 SING 1.431 0.014 1.431 0.014 -CUF C5 C6 DOUB 1.409 0.014 1.409 0.014 -CUF C5 H3 SING 1.082 0.013 0.950 0.020 -CUF C6 C7 SING 1.436 0.015 1.436 0.015 -CUF C7 H4 SING 1.082 0.013 0.939 0.018 -CUF C8 C9 DOUB 1.387 0.017 1.387 0.017 -CUF C8 C13 SING 1.473 0.020 1.473 0.020 -CUF C9 C10 SING 1.375 0.011 1.375 0.011 -CUF C9 H5 SING 1.082 0.013 0.945 0.020 -CUF C10 C11 DOUB 1.370 0.017 1.370 0.017 -CUF C11 C12 SING 1.375 0.011 1.375 0.011 -CUF C12 C13 DOUB 1.387 0.017 1.387 0.017 -CUF C12 H6 SING 1.082 0.013 0.945 0.020 -CUF C14 C15 SING 1.436 0.015 1.436 0.015 -CUF C14 H7 SING 1.082 0.013 0.939 0.018 -CUF C15 C16 DOUB 1.409 0.014 1.409 0.014 -CUF C15 C20 SING 1.403 0.017 1.403 0.017 -CUF C16 C17 SING 1.363 0.018 1.363 0.018 -CUF C16 H8 SING 1.082 0.013 0.950 0.020 -CUF C17 C18 DOUB 1.384 0.015 1.384 0.015 -CUF C17 H9 SING 1.082 0.013 0.949 0.020 -CUF C18 C19 SING 1.382 0.016 1.382 0.016 -CUF C19 C20 DOUB 1.388 0.013 1.388 0.013 -CUF C19 H10 SING 1.082 0.013 0.940 0.020 -CUF C21 C22 SING 1.502 0.018 1.502 0.018 -CUF C21 H11 SING 1.089 0.010 0.982 0.019 -CUF C21 H12 SING 1.089 0.010 0.982 0.019 -CUF C22 H13 SING 1.089 0.010 0.987 0.020 -CUF C22 H14 SING 1.089 0.010 0.987 0.020 -CUF C23 C24 SING 1.510 0.020 1.510 0.020 -CUF C23 H15 SING 1.089 0.010 0.981 0.016 -CUF C23 H16 SING 1.089 0.010 0.981 0.016 -CUF C24 C25 SING 1.516 0.018 1.516 0.018 -CUF C24 H17 SING 1.089 0.010 0.978 0.017 -CUF C24 H18 SING 1.089 0.010 0.978 0.017 -CUF C25 C26 SING 1.516 0.018 1.516 0.018 -CUF C25 H19 SING 1.089 0.010 0.979 0.020 -CUF C25 H20 SING 1.089 0.010 0.979 0.020 -CUF C26 C27 SING 1.510 0.020 1.510 0.020 -CUF C26 H21 SING 1.089 0.010 0.978 0.017 -CUF C26 H22 SING 1.089 0.010 0.978 0.017 -CUF C27 H23 SING 1.089 0.010 0.981 0.016 -CUF C27 H24 SING 1.089 0.010 0.981 0.016 -CUF C28 C29 SING 1.502 0.018 1.502 0.018 -CUF C28 H25 SING 1.089 0.010 0.982 0.019 -CUF C28 H26 SING 1.089 0.010 0.982 0.019 -CUF C29 H27 SING 1.089 0.010 0.987 0.020 -CUF C29 H28 SING 1.089 0.010 0.987 0.020 -CUF C30 C31 SING 1.510 0.020 1.510 0.020 -CUF C30 H29 SING 1.089 0.010 0.981 0.016 -CUF C30 H30 SING 1.089 0.010 0.981 0.016 -CUF C31 C32 SING 1.516 0.018 1.516 0.018 -CUF C31 H31 SING 1.089 0.010 0.978 0.017 -CUF C31 H32 SING 1.089 0.010 0.978 0.017 -CUF C32 C33 SING 1.516 0.018 1.516 0.018 -CUF C32 H33 SING 1.089 0.010 0.979 0.020 -CUF C32 H34 SING 1.089 0.010 0.979 0.020 -CUF C33 C34 SING 1.510 0.020 1.510 0.020 -CUF C33 H35 SING 1.089 0.010 0.978 0.017 -CUF C33 H36 SING 1.089 0.010 0.978 0.017 -CUF C34 H37 SING 1.089 0.010 0.981 0.016 -CUF C34 H38 SING 1.089 0.010 0.981 0.016 -CUF O2 CU1 SING 1.926 0.020 1.926 0.020 -CUF O1 CU1 SING 1.926 0.020 1.926 0.020 -CUF N1 CU1 SING 2.001 0.020 2.001 0.020 -CUF N2 CU1 SING 2.001 0.020 2.001 0.020 +CUF O2 CU1 SINGLE n 1.93 0.03 1.93 0.03 +CUF O1 CU1 SINGLE n 1.93 0.03 1.93 0.03 +CUF N1 CU1 SINGLE n 1.93 0.03 1.93 0.03 +CUF N2 CU1 SINGLE n 1.93 0.03 1.93 0.03 +CUF C1 O1 SINGLE n 1.259 0.0200 1.259 0.0200 +CUF C1 C2 DOUBLE y 1.417 0.0200 1.417 0.0200 +CUF C1 C6 SINGLE y 1.406 0.0129 1.406 0.0129 +CUF F1 C11 SINGLE n 1.351 0.0100 1.351 0.0100 +CUF N1 C7 DOUBLE n 1.275 0.0131 1.275 0.0131 +CUF N1 C8 SINGLE n 1.414 0.0100 1.414 0.0100 +CUF C2 C3 SINGLE y 1.387 0.0100 1.387 0.0100 +CUF F2 C10 SINGLE n 1.351 0.0100 1.351 0.0100 +CUF N2 C13 SINGLE n 1.414 0.0100 1.414 0.0100 +CUF N2 C14 DOUBLE n 1.275 0.0131 1.275 0.0131 +CUF O2 C20 SINGLE n 1.259 0.0200 1.259 0.0200 +CUF C3 O3 SINGLE n 1.372 0.0112 1.372 0.0112 +CUF C3 C4 DOUBLE y 1.385 0.0121 1.385 0.0121 +CUF N3 C22 SINGLE n 1.464 0.0120 1.464 0.0120 +CUF N3 C23 SINGLE n 1.468 0.0148 1.468 0.0148 +CUF N3 C27 SINGLE n 1.468 0.0148 1.468 0.0148 +CUF O3 C21 SINGLE n 1.432 0.0110 1.432 0.0110 +CUF C4 C5 SINGLE y 1.381 0.0103 1.381 0.0103 +CUF N4 C29 SINGLE n 1.464 0.0120 1.464 0.0120 +CUF N4 C30 SINGLE n 1.468 0.0148 1.468 0.0148 +CUF N4 C34 SINGLE n 1.468 0.0148 1.468 0.0148 +CUF O4 C18 SINGLE n 1.372 0.0112 1.372 0.0112 +CUF O4 C28 SINGLE n 1.432 0.0110 1.432 0.0110 +CUF C5 C6 DOUBLE y 1.407 0.0112 1.407 0.0112 +CUF C6 C7 SINGLE n 1.446 0.0123 1.446 0.0123 +CUF C8 C9 DOUBLE y 1.390 0.0100 1.390 0.0100 +CUF C8 C13 SINGLE y 1.404 0.0100 1.404 0.0100 +CUF C9 C10 SINGLE y 1.374 0.0114 1.374 0.0114 +CUF C10 C11 DOUBLE y 1.375 0.0102 1.375 0.0102 +CUF C11 C12 SINGLE y 1.374 0.0114 1.374 0.0114 +CUF C12 C13 DOUBLE y 1.390 0.0100 1.390 0.0100 +CUF C14 C15 SINGLE n 1.446 0.0123 1.446 0.0123 +CUF C15 C16 DOUBLE y 1.407 0.0112 1.407 0.0112 +CUF C15 C20 SINGLE y 1.406 0.0129 1.406 0.0129 +CUF C16 C17 SINGLE y 1.381 0.0103 1.381 0.0103 +CUF C17 C18 DOUBLE y 1.385 0.0121 1.385 0.0121 +CUF C18 C19 SINGLE y 1.387 0.0100 1.387 0.0100 +CUF C19 C20 DOUBLE y 1.417 0.0200 1.417 0.0200 +CUF C21 C22 SINGLE n 1.508 0.0169 1.508 0.0169 +CUF C23 C24 SINGLE n 1.519 0.0124 1.519 0.0124 +CUF C24 C25 SINGLE n 1.517 0.0127 1.517 0.0127 +CUF C25 C26 SINGLE n 1.517 0.0127 1.517 0.0127 +CUF C26 C27 SINGLE n 1.519 0.0124 1.519 0.0124 +CUF C28 C29 SINGLE n 1.508 0.0169 1.508 0.0169 +CUF C30 C31 SINGLE n 1.519 0.0124 1.519 0.0124 +CUF C31 C32 SINGLE n 1.517 0.0127 1.517 0.0127 +CUF C32 C33 SINGLE n 1.517 0.0127 1.517 0.0127 +CUF C33 C34 SINGLE n 1.519 0.0124 1.519 0.0124 +CUF C2 H1 SINGLE n 1.085 0.0150 0.939 0.0172 +CUF C4 H2 SINGLE n 1.085 0.0150 0.941 0.0175 +CUF C5 H3 SINGLE n 1.085 0.0150 0.942 0.0169 +CUF C7 H4 SINGLE n 1.085 0.0150 0.942 0.0200 +CUF C9 H5 SINGLE n 1.085 0.0150 0.938 0.0153 +CUF C12 H6 SINGLE n 1.085 0.0150 0.938 0.0153 +CUF C14 H7 SINGLE n 1.085 0.0150 0.942 0.0200 +CUF C16 H8 SINGLE n 1.085 0.0150 0.942 0.0169 +CUF C17 H9 SINGLE n 1.085 0.0150 0.941 0.0175 +CUF C19 H10 SINGLE n 1.085 0.0150 0.939 0.0172 +CUF C21 H11 SINGLE n 1.092 0.0100 0.972 0.0132 +CUF C21 H12 SINGLE n 1.092 0.0100 0.972 0.0132 +CUF C22 H13 SINGLE n 1.092 0.0100 0.981 0.0117 +CUF C22 H14 SINGLE n 1.092 0.0100 0.981 0.0117 +CUF C23 H15 SINGLE n 1.092 0.0100 0.973 0.0187 +CUF C23 H16 SINGLE n 1.092 0.0100 0.973 0.0187 +CUF C24 H17 SINGLE n 1.092 0.0100 0.981 0.0167 +CUF C24 H18 SINGLE n 1.092 0.0100 0.981 0.0167 +CUF C25 H19 SINGLE n 1.092 0.0100 0.979 0.0131 +CUF C25 H20 SINGLE n 1.092 0.0100 0.979 0.0131 +CUF C26 H21 SINGLE n 1.092 0.0100 0.981 0.0167 +CUF C26 H22 SINGLE n 1.092 0.0100 0.981 0.0167 +CUF C27 H23 SINGLE n 1.092 0.0100 0.973 0.0187 +CUF C27 H24 SINGLE n 1.092 0.0100 0.973 0.0187 +CUF C28 H25 SINGLE n 1.092 0.0100 0.972 0.0132 +CUF C28 H26 SINGLE n 1.092 0.0100 0.972 0.0132 +CUF C29 H27 SINGLE n 1.092 0.0100 0.981 0.0117 +CUF C29 H28 SINGLE n 1.092 0.0100 0.981 0.0117 +CUF C30 H29 SINGLE n 1.092 0.0100 0.973 0.0187 +CUF C30 H30 SINGLE n 1.092 0.0100 0.973 0.0187 +CUF C31 H31 SINGLE n 1.092 0.0100 0.981 0.0167 +CUF C31 H32 SINGLE n 1.092 0.0100 0.981 0.0167 +CUF C32 H33 SINGLE n 1.092 0.0100 0.979 0.0131 +CUF C32 H34 SINGLE n 1.092 0.0100 0.979 0.0131 +CUF C33 H35 SINGLE n 1.092 0.0100 0.981 0.0167 +CUF C33 H36 SINGLE n 1.092 0.0100 0.981 0.0167 +CUF C34 H37 SINGLE n 1.092 0.0100 0.973 0.0187 +CUF C34 H38 SINGLE n 1.092 0.0100 0.973 0.0187 loop_ _chem_comp_angle.comp_id @@ -210,178 +299,172 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CUF O1 C1 C2 119.298 1.09 -CUF O1 C1 C6 119.867 1.66 -CUF C2 C1 C6 120.835 1.85 -CUF C7 N1 C8 136.337 1.12 -CUF C7 N1 CU1 118.462 3.00 -CUF C8 N1 CU1 105.201 3.00 -CUF C1 O1 CU1 118.462 3.00 -CUF O2 CU1 O1 90.000 3.00 -CUF O2 CU1 O1 180.000 3.00 -CUF O2 CU1 N1 90.000 3.00 -CUF O2 CU1 N1 180.000 3.00 -CUF O2 CU1 N2 90.000 3.00 -CUF O2 CU1 N2 180.000 3.00 -CUF O1 CU1 N1 90.000 3.00 -CUF O1 CU1 N1 180.000 3.00 -CUF O1 CU1 N2 90.000 3.00 -CUF O1 CU1 N2 180.000 3.00 -CUF N1 CU1 N2 90.000 3.00 -CUF N1 CU1 N2 180.000 3.00 -CUF C1 C2 C3 118.614 1.17 -CUF C1 C2 H1 120.564 1.21 -CUF C3 C2 H1 120.822 1.03 -CUF C13 N2 C14 136.337 1.12 -CUF C13 N2 CU1 105.201 3.00 -CUF C14 N2 CU1 118.462 3.00 -CUF C20 O2 CU1 118.462 3.00 -CUF C2 C3 O3 120.771 3.00 -CUF C2 C3 C4 120.300 0.90 -CUF O3 C3 C4 118.929 3.00 -CUF C22 N3 C23 111.500 1.37 -CUF C22 N3 C27 111.500 1.37 -CUF C23 N3 C27 109.901 1.21 -CUF C3 O3 C21 118.105 1.06 -CUF C3 C4 C5 119.413 0.85 -CUF C3 C4 H2 120.291 0.74 -CUF C5 C4 H2 120.296 0.96 -CUF C29 N4 C30 111.500 1.37 -CUF C29 N4 C34 111.500 1.37 -CUF C30 N4 C34 109.901 1.21 -CUF C18 O4 C28 118.105 1.06 -CUF C4 C5 C6 122.123 0.84 -CUF C4 C5 H3 118.947 0.95 -CUF C6 C5 H3 118.930 0.87 -CUF C1 C6 C5 118.716 1.53 -CUF C1 C6 C7 120.443 1.47 -CUF C5 C6 C7 120.842 1.07 -CUF N1 C7 C6 124.305 1.21 -CUF N1 C7 H4 117.734 0.72 -CUF C6 C7 H4 117.961 0.61 -CUF N1 C8 C9 125.514 2.18 -CUF N1 C8 C13 112.198 0.89 -CUF C9 C8 C13 122.288 1.70 -CUF C8 C9 C10 118.043 0.36 -CUF C8 C9 H5 120.695 0.98 -CUF C10 C9 H5 121.262 0.98 -CUF F2 C10 C9 120.045 1.01 -CUF F2 C10 C11 120.286 1.45 -CUF C9 C10 C11 119.669 0.35 -CUF F1 C11 C10 120.286 1.45 -CUF F1 C11 C12 120.045 1.01 -CUF C10 C11 C12 119.669 0.35 -CUF C11 C12 C13 118.043 0.36 -CUF C11 C12 H6 121.262 0.98 -CUF C13 C12 H6 120.695 0.98 -CUF N2 C13 C8 112.198 0.89 -CUF N2 C13 C12 125.514 2.18 -CUF C8 C13 C12 122.288 1.70 -CUF N2 C14 C15 124.305 1.21 -CUF N2 C14 H7 117.734 0.72 -CUF C15 C14 H7 117.961 0.61 -CUF C14 C15 C16 120.842 1.07 -CUF C14 C15 C20 120.443 1.47 -CUF C16 C15 C20 118.716 1.53 -CUF C15 C16 C17 122.123 0.84 -CUF C15 C16 H8 118.930 0.87 -CUF C17 C16 H8 118.947 0.95 -CUF C16 C17 C18 119.413 0.85 -CUF C16 C17 H9 120.296 0.96 -CUF C18 C17 H9 120.291 0.74 -CUF O4 C18 C17 118.929 3.00 -CUF O4 C18 C19 120.771 3.00 -CUF C17 C18 C19 120.300 0.90 -CUF C18 C19 C20 118.614 1.17 -CUF C18 C19 H10 120.822 1.03 -CUF C20 C19 H10 120.564 1.21 -CUF O2 C20 C15 119.867 1.66 -CUF O2 C20 C19 119.298 1.09 -CUF C15 C20 C19 120.835 1.85 -CUF O3 C21 C22 107.790 2.57 -CUF O3 C21 H11 110.191 0.72 -CUF O3 C21 H12 110.191 0.72 -CUF C22 C21 H11 110.322 1.11 -CUF C22 C21 H12 110.322 1.11 -CUF H11 C21 H12 108.232 1.52 -CUF N3 C22 C21 113.184 1.26 -CUF N3 C22 H13 108.849 0.69 -CUF N3 C22 H14 108.849 0.69 -CUF C21 C22 H13 108.824 1.08 -CUF C21 C22 H14 108.824 1.08 -CUF H13 C22 H14 107.978 1.20 -CUF N3 C23 C24 111.320 0.90 -CUF N3 C23 H15 109.282 0.65 -CUF N3 C23 H16 109.282 0.65 -CUF C24 C23 H15 109.529 1.17 -CUF C24 C23 H16 109.529 1.17 -CUF H15 C23 H16 108.165 0.88 -CUF C23 C24 C25 111.138 1.53 -CUF C23 C24 H17 109.360 1.02 -CUF C23 C24 H18 109.360 1.02 -CUF C25 C24 H17 109.448 0.84 -CUF C25 C24 H18 109.448 0.84 -CUF H17 C24 H18 108.052 1.04 -CUF C24 C25 C26 110.139 1.41 -CUF C24 C25 H19 109.621 0.80 -CUF C24 C25 H20 109.621 0.80 -CUF C26 C25 H19 109.621 0.80 -CUF C26 C25 H20 109.621 0.80 -CUF H19 C25 H20 108.016 1.14 -CUF C25 C26 C27 111.138 1.53 -CUF C25 C26 H21 109.448 0.84 -CUF C25 C26 H22 109.448 0.84 -CUF C27 C26 H21 109.360 1.02 -CUF C27 C26 H22 109.360 1.02 -CUF H21 C26 H22 108.052 1.04 -CUF N3 C27 C26 111.320 0.90 -CUF N3 C27 H23 109.282 0.65 -CUF N3 C27 H24 109.282 0.65 -CUF C26 C27 H23 109.529 1.17 -CUF C26 C27 H24 109.529 1.17 -CUF H23 C27 H24 108.165 0.88 -CUF O4 C28 C29 107.790 2.57 -CUF O4 C28 H25 110.191 0.72 -CUF O4 C28 H26 110.191 0.72 -CUF C29 C28 H25 110.322 1.11 -CUF C29 C28 H26 110.322 1.11 -CUF H25 C28 H26 108.232 1.52 -CUF N4 C29 C28 113.184 1.26 -CUF N4 C29 H27 108.849 0.69 -CUF N4 C29 H28 108.849 0.69 -CUF C28 C29 H27 108.824 1.08 -CUF C28 C29 H28 108.824 1.08 -CUF H27 C29 H28 107.978 1.20 -CUF N4 C30 C31 111.320 0.90 -CUF N4 C30 H29 109.282 0.65 -CUF N4 C30 H30 109.282 0.65 -CUF C31 C30 H29 109.529 1.17 -CUF C31 C30 H30 109.529 1.17 -CUF H29 C30 H30 108.165 0.88 -CUF C30 C31 C32 111.138 1.53 -CUF C30 C31 H31 109.360 1.02 -CUF C30 C31 H32 109.360 1.02 -CUF C32 C31 H31 109.448 0.84 -CUF C32 C31 H32 109.448 0.84 -CUF H31 C31 H32 108.052 1.04 -CUF C31 C32 C33 110.139 1.41 -CUF C31 C32 H33 109.621 0.80 -CUF C31 C32 H34 109.621 0.80 -CUF C33 C32 H33 109.621 0.80 -CUF C33 C32 H34 109.621 0.80 -CUF H33 C32 H34 108.016 1.14 -CUF C32 C33 C34 111.138 1.53 -CUF C32 C33 H35 109.448 0.84 -CUF C32 C33 H36 109.448 0.84 -CUF C34 C33 H35 109.360 1.02 -CUF C34 C33 H36 109.360 1.02 -CUF H35 C33 H36 108.052 1.04 -CUF N4 C34 C33 111.320 0.90 -CUF N4 C34 H37 109.282 0.65 -CUF N4 C34 H38 109.282 0.65 -CUF C33 C34 H37 109.529 1.17 -CUF C33 C34 H38 109.529 1.17 -CUF H37 C34 H38 108.165 0.88 +CUF CU1 O2 C20 109.47 5.0 +CUF CU1 O1 C1 109.47 5.0 +CUF CU1 N1 C7 119.6310 5.0 +CUF CU1 N1 C8 119.6310 5.0 +CUF CU1 N2 C13 119.6310 5.0 +CUF CU1 N2 C14 119.6310 5.0 +CUF O1 C1 C2 121.286 2.94 +CUF O1 C1 C6 121.716 2.77 +CUF C2 C1 C6 116.997 1.50 +CUF C7 N1 C8 120.738 3.00 +CUF C1 C2 C3 120.238 1.50 +CUF C1 C2 H1 119.339 1.50 +CUF C3 C2 H1 120.423 1.50 +CUF C13 N2 C14 120.738 3.00 +CUF C2 C3 O3 119.398 3.00 +CUF C2 C3 C4 120.838 1.50 +CUF O3 C3 C4 119.763 3.00 +CUF C22 N3 C23 110.971 3.00 +CUF C22 N3 C27 110.971 3.00 +CUF C23 N3 C27 110.011 1.67 +CUF C3 O3 C21 117.516 1.50 +CUF C3 C4 C5 119.915 1.50 +CUF C3 C4 H2 120.019 1.50 +CUF C5 C4 H2 120.067 1.50 +CUF C29 N4 C30 110.971 3.00 +CUF C29 N4 C34 110.971 3.00 +CUF C30 N4 C34 110.011 1.67 +CUF C18 O4 C28 117.516 1.50 +CUF C4 C5 C6 122.393 1.50 +CUF C4 C5 H3 118.859 1.50 +CUF C6 C5 H3 118.748 1.50 +CUF C1 C6 C5 119.618 2.74 +CUF C1 C6 C7 120.210 3.00 +CUF C5 C6 C7 120.171 1.50 +CUF N1 C7 C6 121.984 1.50 +CUF N1 C7 H4 119.262 1.79 +CUF C6 C7 H4 118.753 1.73 +CUF N1 C8 C9 121.727 3.00 +CUF N1 C8 C13 119.008 3.00 +CUF C9 C8 C13 119.266 1.50 +CUF C8 C9 C10 119.235 1.50 +CUF C8 C9 H5 119.956 1.50 +CUF C10 C9 H5 120.810 1.50 +CUF F2 C10 C9 119.757 1.50 +CUF F2 C10 C11 118.743 1.50 +CUF C9 C10 C11 121.500 1.50 +CUF F1 C11 C10 118.743 1.50 +CUF F1 C11 C12 119.757 1.50 +CUF C10 C11 C12 121.500 1.50 +CUF C11 C12 C13 119.235 1.50 +CUF C11 C12 H6 120.810 1.50 +CUF C13 C12 H6 119.956 1.50 +CUF N2 C13 C8 119.008 3.00 +CUF N2 C13 C12 121.727 3.00 +CUF C8 C13 C12 119.266 1.50 +CUF N2 C14 C15 121.984 1.50 +CUF N2 C14 H7 119.262 1.79 +CUF C15 C14 H7 118.753 1.73 +CUF C14 C15 C16 120.171 1.50 +CUF C14 C15 C20 120.210 3.00 +CUF C16 C15 C20 119.618 2.74 +CUF C15 C16 C17 122.393 1.50 +CUF C15 C16 H8 118.748 1.50 +CUF C17 C16 H8 118.859 1.50 +CUF C16 C17 C18 119.915 1.50 +CUF C16 C17 H9 120.067 1.50 +CUF C18 C17 H9 120.019 1.50 +CUF O4 C18 C17 119.763 3.00 +CUF O4 C18 C19 119.398 3.00 +CUF C17 C18 C19 120.838 1.50 +CUF C18 C19 C20 120.238 1.50 +CUF C18 C19 H10 120.423 1.50 +CUF C20 C19 H10 119.339 1.50 +CUF O2 C20 C15 121.716 2.77 +CUF O2 C20 C19 121.286 2.94 +CUF C15 C20 C19 116.997 1.50 +CUF O3 C21 C22 108.514 3.00 +CUF O3 C21 H11 109.717 1.50 +CUF O3 C21 H12 109.717 1.50 +CUF C22 C21 H11 109.965 1.50 +CUF C22 C21 H12 109.965 1.50 +CUF H11 C21 H12 108.980 1.50 +CUF N3 C22 C21 113.769 2.82 +CUF N3 C22 H13 108.706 1.50 +CUF N3 C22 H14 108.706 1.50 +CUF C21 C22 H13 108.524 1.50 +CUF C21 C22 H14 108.524 1.50 +CUF H13 C22 H14 107.982 1.50 +CUF N3 C23 C24 111.067 1.50 +CUF N3 C23 H15 109.222 1.50 +CUF N3 C23 H16 109.222 1.50 +CUF C24 C23 H15 109.570 1.50 +CUF C24 C23 H16 109.570 1.50 +CUF H15 C23 H16 108.220 1.50 +CUF C23 C24 C25 111.106 1.50 +CUF C23 C24 H17 109.342 1.50 +CUF C23 C24 H18 109.342 1.50 +CUF C25 C24 H17 109.441 1.50 +CUF C25 C24 H18 109.441 1.50 +CUF H17 C24 H18 107.996 1.76 +CUF C24 C25 C26 110.188 1.50 +CUF C24 C25 H19 109.593 1.50 +CUF C24 C25 H20 109.593 1.50 +CUF C26 C25 H19 109.593 1.50 +CUF C26 C25 H20 109.593 1.50 +CUF H19 C25 H20 108.037 1.50 +CUF C25 C26 C27 111.106 1.50 +CUF C25 C26 H21 109.441 1.50 +CUF C25 C26 H22 109.441 1.50 +CUF C27 C26 H21 109.342 1.50 +CUF C27 C26 H22 109.342 1.50 +CUF H21 C26 H22 107.996 1.76 +CUF N3 C27 C26 111.067 1.50 +CUF N3 C27 H23 109.222 1.50 +CUF N3 C27 H24 109.222 1.50 +CUF C26 C27 H23 109.570 1.50 +CUF C26 C27 H24 109.570 1.50 +CUF H23 C27 H24 108.220 1.50 +CUF O4 C28 C29 108.514 3.00 +CUF O4 C28 H25 109.717 1.50 +CUF O4 C28 H26 109.717 1.50 +CUF C29 C28 H25 109.965 1.50 +CUF C29 C28 H26 109.965 1.50 +CUF H25 C28 H26 108.980 1.50 +CUF N4 C29 C28 113.769 2.82 +CUF N4 C29 H27 108.706 1.50 +CUF N4 C29 H28 108.706 1.50 +CUF C28 C29 H27 108.524 1.50 +CUF C28 C29 H28 108.524 1.50 +CUF H27 C29 H28 107.982 1.50 +CUF N4 C30 C31 111.067 1.50 +CUF N4 C30 H29 109.222 1.50 +CUF N4 C30 H30 109.222 1.50 +CUF C31 C30 H29 109.570 1.50 +CUF C31 C30 H30 109.570 1.50 +CUF H29 C30 H30 108.220 1.50 +CUF C30 C31 C32 111.106 1.50 +CUF C30 C31 H31 109.342 1.50 +CUF C30 C31 H32 109.342 1.50 +CUF C32 C31 H31 109.441 1.50 +CUF C32 C31 H32 109.441 1.50 +CUF H31 C31 H32 107.996 1.76 +CUF C31 C32 C33 110.188 1.50 +CUF C31 C32 H33 109.593 1.50 +CUF C31 C32 H34 109.593 1.50 +CUF C33 C32 H33 109.593 1.50 +CUF C33 C32 H34 109.593 1.50 +CUF H33 C32 H34 108.037 1.50 +CUF C32 C33 C34 111.106 1.50 +CUF C32 C33 H35 109.441 1.50 +CUF C32 C33 H36 109.441 1.50 +CUF C34 C33 H35 109.342 1.50 +CUF C34 C33 H36 109.342 1.50 +CUF H35 C33 H36 107.996 1.76 +CUF N4 C34 C33 111.067 1.50 +CUF N4 C34 H37 109.222 1.50 +CUF N4 C34 H38 109.222 1.50 +CUF C33 C34 H37 109.570 1.50 +CUF C33 C34 H38 109.570 1.50 +CUF H37 C34 H38 108.220 1.50 +CUF O1 CU1 N1 93.11 4.92 +CUF O1 CU1 O2 87.66 5.72 +CUF O1 CU1 N2 170.49 5.89 +CUF N1 CU1 O2 170.49 5.89 +CUF N1 CU1 N2 86.68 6.15 +CUF O2 CU1 N2 93.11 4.92 loop_ _chem_comp_tor.comp_id @@ -393,295 +476,163 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CUF P_sp2_sp2_1 C13 C8 C9 C10 0.000 10.00 2 -CUF P_sp2_sp2_2 C13 C8 C9 H5 180.000 10.00 2 -CUF P_sp2_sp2_3 N1 C8 C9 C10 180.000 10.00 2 -CUF P_sp2_sp2_4 N1 C8 C9 H5 0.000 10.00 2 -CUF P_sp2_sp2_5 C11 C10 C9 C8 0.000 10.00 2 -CUF P_sp2_sp2_6 C11 C10 C9 H5 180.000 10.00 2 -CUF P_sp2_sp2_7 F2 C10 C9 C8 180.000 10.00 2 -CUF P_sp2_sp2_8 F2 C10 C9 H5 0.000 10.00 2 -CUF P_sp2_sp2_9 C9 C10 C11 C12 0.000 10.00 2 -CUF P_sp2_sp2_10 C9 C10 C11 F1 180.000 10.00 2 -CUF P_sp2_sp2_11 F2 C10 C11 C12 180.000 10.00 2 -CUF P_sp2_sp2_12 F2 C10 C11 F1 0.000 10.00 2 -CUF P_sp2_sp2_13 C10 C11 C12 C13 0.000 10.00 2 -CUF P_sp2_sp2_14 C10 C11 C12 H6 180.000 10.00 2 -CUF P_sp2_sp2_15 F1 C11 C12 C13 180.000 10.00 2 -CUF P_sp2_sp2_16 F1 C11 C12 H6 0.000 10.00 2 -CUF P_sp2_sp2_17 C11 C12 C13 C8 0.000 10.00 2 -CUF P_sp2_sp2_18 C11 C12 C13 N2 180.000 10.00 2 -CUF P_sp2_sp2_19 H6 C12 C13 C8 180.000 10.00 2 -CUF P_sp2_sp2_20 H6 C12 C13 N2 0.000 10.00 2 -CUF sp2_sp2_1 C13 C8 N1 CU1 0.000 5.00 2 -CUF sp2_sp2_2 C13 C8 N1 C7 180.000 5.00 2 -CUF sp2_sp2_3 C9 C8 N1 CU1 180.000 5.00 2 -CUF sp2_sp2_4 C9 C8 N1 C7 0.000 5.00 2 -CUF P_sp2_sp2_21 N2 C13 C8 N1 0.000 10.00 2 -CUF P_sp2_sp2_22 N2 C13 C8 C9 180.000 10.00 2 -CUF P_sp2_sp2_23 C12 C13 C8 N1 180.000 10.00 2 -CUF P_sp2_sp2_24 C12 C13 C8 C9 0.000 10.00 2 -CUF sp2_sp2_5 C8 C13 N2 CU1 0.000 5.00 2 -CUF sp2_sp2_6 C8 C13 N2 C14 180.000 5.00 2 -CUF sp2_sp2_7 C12 C13 N2 CU1 180.000 5.00 2 -CUF sp2_sp2_8 C12 C13 N2 C14 0.000 5.00 2 -CUF other_tor_1 O2 CU1 N2 C14 0.000 10.00 1 -CUF other_tor_2 O2 CU1 N2 C13 180.000 10.00 1 -CUF other_tor_3 O1 CU1 O2 C20 90.000 10.00 1 -CUF sp2_sp2_9 C15 C20 O2 CU1 0.000 5.00 2 -CUF sp2_sp2_10 C19 C20 O2 CU1 180.000 5.00 2 -CUF P_sp2_sp2_25 C14 C15 C20 O2 0.000 10.00 2 -CUF P_sp2_sp2_26 C14 C15 C20 C19 180.000 10.00 2 -CUF P_sp2_sp2_27 C16 C15 C20 O2 180.000 10.00 2 -CUF P_sp2_sp2_28 C16 C15 C20 C19 0.000 10.00 2 -CUF sp2_sp2_11 N2 C14 C15 C20 0.000 5.00 2 -CUF sp2_sp2_12 N2 C14 C15 C16 180.000 5.00 2 -CUF sp2_sp2_13 H7 C14 C15 C20 180.000 5.00 2 -CUF sp2_sp2_14 H7 C14 C15 C16 0.000 5.00 2 -CUF sp2_sp2_15 C15 C14 N2 CU1 0.000 5.00 2 -CUF sp2_sp2_16 C15 C14 N2 C13 180.000 5.00 2 -CUF sp2_sp2_17 H7 C14 N2 CU1 180.000 5.00 2 -CUF sp2_sp2_18 H7 C14 N2 C13 0.000 5.00 2 -CUF P_sp2_sp2_29 C20 C15 C16 C17 0.000 10.00 2 -CUF P_sp2_sp2_30 C20 C15 C16 H8 180.000 10.00 2 -CUF P_sp2_sp2_31 C14 C15 C16 C17 180.000 10.00 2 -CUF P_sp2_sp2_32 C14 C15 C16 H8 0.000 10.00 2 -CUF P_sp2_sp2_33 C15 C16 C17 C18 0.000 10.00 2 -CUF P_sp2_sp2_34 C15 C16 C17 H9 180.000 10.00 2 -CUF P_sp2_sp2_35 H8 C16 C17 C18 180.000 10.00 2 -CUF P_sp2_sp2_36 H8 C16 C17 H9 0.000 10.00 2 -CUF P_sp2_sp2_37 C16 C17 C18 C19 0.000 10.00 2 -CUF P_sp2_sp2_38 C16 C17 C18 O4 180.000 10.00 2 -CUF P_sp2_sp2_39 H9 C17 C18 C19 180.000 10.00 2 -CUF P_sp2_sp2_40 H9 C17 C18 O4 0.000 10.00 2 -CUF P_sp2_sp2_41 C17 C18 C19 C20 0.000 10.00 2 -CUF P_sp2_sp2_42 C17 C18 C19 H10 180.000 10.00 2 -CUF P_sp2_sp2_43 O4 C18 C19 C20 180.000 10.00 2 -CUF P_sp2_sp2_44 O4 C18 C19 H10 0.000 10.00 2 -CUF P_sp2_sp2_45 C18 C19 C20 C15 0.000 10.00 2 -CUF P_sp2_sp2_46 C18 C19 C20 O2 180.000 10.00 2 -CUF P_sp2_sp2_47 H10 C19 C20 C15 180.000 10.00 2 -CUF P_sp2_sp2_48 H10 C19 C20 O2 0.000 10.00 2 -CUF P_sp2_sp2_49 C6 C1 C2 C3 0.000 10.00 2 -CUF P_sp2_sp2_50 C6 C1 C2 H1 180.000 10.00 2 -CUF P_sp2_sp2_51 O1 C1 C2 C3 180.000 10.00 2 -CUF P_sp2_sp2_52 O1 C1 C2 H1 0.000 10.00 2 -CUF P_sp2_sp2_53 C1 C2 C3 C4 0.000 10.00 2 -CUF P_sp2_sp2_54 C1 C2 C3 O3 180.000 10.00 2 -CUF P_sp2_sp2_55 H1 C2 C3 C4 180.000 10.00 2 -CUF P_sp2_sp2_56 H1 C2 C3 O3 0.000 10.00 2 -CUF P_sp2_sp2_57 C2 C3 C4 C5 0.000 10.00 2 -CUF P_sp2_sp2_58 C2 C3 C4 H2 180.000 10.00 2 -CUF P_sp2_sp2_59 O3 C3 C4 C5 180.000 10.00 2 -CUF P_sp2_sp2_60 O3 C3 C4 H2 0.000 10.00 2 -CUF P_sp2_sp2_61 C3 C4 C5 C6 0.000 10.00 2 -CUF P_sp2_sp2_62 C3 C4 C5 H3 180.000 10.00 2 -CUF P_sp2_sp2_63 H2 C4 C5 C6 180.000 10.00 2 -CUF P_sp2_sp2_64 H2 C4 C5 H3 0.000 10.00 2 -CUF P_sp2_sp2_65 C4 C5 C6 C1 0.000 10.00 2 -CUF P_sp2_sp2_66 C4 C5 C6 C7 180.000 10.00 2 -CUF P_sp2_sp2_67 H3 C5 C6 C1 180.000 10.00 2 -CUF P_sp2_sp2_68 H3 C5 C6 C7 0.000 10.00 2 -CUF sp2_sp2_19 C6 C1 O1 CU1 0.000 5.00 2 -CUF sp2_sp2_20 C2 C1 O1 CU1 180.000 5.00 2 -CUF other_tor_4 O2 CU1 O1 C1 90.000 10.00 1 -CUF other_tor_5 O2 CU1 N1 C7 90.000 10.00 1 -CUF other_tor_6 O2 CU1 N1 C8 -90.000 10.00 1 -CUF sp2_sp2_21 C6 C7 N1 CU1 0.000 5.00 2 -CUF sp2_sp2_22 C6 C7 N1 C8 180.000 5.00 2 -CUF sp2_sp2_23 H4 C7 N1 CU1 180.000 5.00 2 -CUF sp2_sp2_24 H4 C7 N1 C8 0.000 5.00 2 -CUF sp2_sp2_25 C1 C6 C7 N1 0.000 5.00 2 -CUF sp2_sp2_26 C1 C6 C7 H4 180.000 5.00 2 -CUF sp2_sp2_27 C5 C6 C7 N1 180.000 5.00 2 -CUF sp2_sp2_28 C5 C6 C7 H4 0.000 5.00 2 -CUF sp3_sp3_1 C24 C23 N3 C27 60.000 10.00 3 -CUF sp3_sp3_2 C24 C23 N3 C22 180.000 10.00 3 -CUF sp3_sp3_3 H15 C23 N3 C27 -60.000 10.00 3 -CUF sp3_sp3_4 H15 C23 N3 C22 60.000 10.00 3 -CUF sp3_sp3_5 H16 C23 N3 C27 180.000 10.00 3 -CUF sp3_sp3_6 H16 C23 N3 C22 -60.000 10.00 3 -CUF sp3_sp3_7 N3 C23 C24 C25 -60.000 10.00 3 -CUF sp3_sp3_8 N3 C23 C24 H17 60.000 10.00 3 -CUF sp3_sp3_9 N3 C23 C24 H18 180.000 10.00 3 -CUF sp3_sp3_10 H15 C23 C24 C25 180.000 10.00 3 -CUF sp3_sp3_11 H15 C23 C24 H17 -60.000 10.00 3 -CUF sp3_sp3_12 H15 C23 C24 H18 60.000 10.00 3 -CUF sp3_sp3_13 H16 C23 C24 C25 60.000 10.00 3 -CUF sp3_sp3_14 H16 C23 C24 H17 180.000 10.00 3 -CUF sp3_sp3_15 H16 C23 C24 H18 -60.000 10.00 3 -CUF sp3_sp3_16 C23 C24 C25 C26 60.000 10.00 3 -CUF sp3_sp3_17 C23 C24 C25 H19 180.000 10.00 3 -CUF sp3_sp3_18 C23 C24 C25 H20 -60.000 10.00 3 -CUF sp3_sp3_19 H17 C24 C25 C26 -60.000 10.00 3 -CUF sp3_sp3_20 H17 C24 C25 H19 60.000 10.00 3 -CUF sp3_sp3_21 H17 C24 C25 H20 180.000 10.00 3 -CUF sp3_sp3_22 H18 C24 C25 C26 180.000 10.00 3 -CUF sp3_sp3_23 H18 C24 C25 H19 -60.000 10.00 3 -CUF sp3_sp3_24 H18 C24 C25 H20 60.000 10.00 3 -CUF sp3_sp3_25 C24 C25 C26 C27 -60.000 10.00 3 -CUF sp3_sp3_26 C24 C25 C26 H21 60.000 10.00 3 -CUF sp3_sp3_27 C24 C25 C26 H22 180.000 10.00 3 -CUF sp3_sp3_28 H19 C25 C26 C27 180.000 10.00 3 -CUF sp3_sp3_29 H19 C25 C26 H21 -60.000 10.00 3 -CUF sp3_sp3_30 H19 C25 C26 H22 60.000 10.00 3 -CUF sp3_sp3_31 H20 C25 C26 C27 60.000 10.00 3 -CUF sp3_sp3_32 H20 C25 C26 H21 180.000 10.00 3 -CUF sp3_sp3_33 H20 C25 C26 H22 -60.000 10.00 3 -CUF sp3_sp3_34 C25 C26 C27 N3 60.000 10.00 3 -CUF sp3_sp3_35 C25 C26 C27 H23 180.000 10.00 3 -CUF sp3_sp3_36 C25 C26 C27 H24 -60.000 10.00 3 -CUF sp3_sp3_37 H21 C26 C27 N3 -60.000 10.00 3 -CUF sp3_sp3_38 H21 C26 C27 H23 60.000 10.00 3 -CUF sp3_sp3_39 H21 C26 C27 H24 180.000 10.00 3 -CUF sp3_sp3_40 H22 C26 C27 N3 180.000 10.00 3 -CUF sp3_sp3_41 H22 C26 C27 H23 -60.000 10.00 3 -CUF sp3_sp3_42 H22 C26 C27 H24 60.000 10.00 3 -CUF sp3_sp3_43 C31 C30 N4 C34 60.000 10.00 3 -CUF sp3_sp3_44 C31 C30 N4 C29 180.000 10.00 3 -CUF sp3_sp3_45 H29 C30 N4 C34 -60.000 10.00 3 -CUF sp3_sp3_46 H29 C30 N4 C29 60.000 10.00 3 -CUF sp3_sp3_47 H30 C30 N4 C34 180.000 10.00 3 -CUF sp3_sp3_48 H30 C30 N4 C29 -60.000 10.00 3 -CUF sp3_sp3_49 N4 C30 C31 C32 -60.000 10.00 3 -CUF sp3_sp3_50 N4 C30 C31 H31 60.000 10.00 3 -CUF sp3_sp3_51 N4 C30 C31 H32 180.000 10.00 3 -CUF sp3_sp3_52 H29 C30 C31 C32 180.000 10.00 3 -CUF sp3_sp3_53 H29 C30 C31 H31 -60.000 10.00 3 -CUF sp3_sp3_54 H29 C30 C31 H32 60.000 10.00 3 -CUF sp3_sp3_55 H30 C30 C31 C32 60.000 10.00 3 -CUF sp3_sp3_56 H30 C30 C31 H31 180.000 10.00 3 -CUF sp3_sp3_57 H30 C30 C31 H32 -60.000 10.00 3 -CUF sp3_sp3_58 C30 C31 C32 C33 60.000 10.00 3 -CUF sp3_sp3_59 C30 C31 C32 H33 180.000 10.00 3 -CUF sp3_sp3_60 C30 C31 C32 H34 -60.000 10.00 3 -CUF sp3_sp3_61 H31 C31 C32 C33 -60.000 10.00 3 -CUF sp3_sp3_62 H31 C31 C32 H33 60.000 10.00 3 -CUF sp3_sp3_63 H31 C31 C32 H34 180.000 10.00 3 -CUF sp3_sp3_64 H32 C31 C32 C33 180.000 10.00 3 -CUF sp3_sp3_65 H32 C31 C32 H33 -60.000 10.00 3 -CUF sp3_sp3_66 H32 C31 C32 H34 60.000 10.00 3 -CUF sp3_sp3_67 C31 C32 C33 C34 -60.000 10.00 3 -CUF sp3_sp3_68 C31 C32 C33 H35 60.000 10.00 3 -CUF sp3_sp3_69 C31 C32 C33 H36 180.000 10.00 3 -CUF sp3_sp3_70 H33 C32 C33 C34 180.000 10.00 3 -CUF sp3_sp3_71 H33 C32 C33 H35 -60.000 10.00 3 -CUF sp3_sp3_72 H33 C32 C33 H36 60.000 10.00 3 -CUF sp3_sp3_73 H34 C32 C33 C34 60.000 10.00 3 -CUF sp3_sp3_74 H34 C32 C33 H35 180.000 10.00 3 -CUF sp3_sp3_75 H34 C32 C33 H36 -60.000 10.00 3 -CUF sp3_sp3_76 C32 C33 C34 N4 60.000 10.00 3 -CUF sp3_sp3_77 C32 C33 C34 H37 180.000 10.00 3 -CUF sp3_sp3_78 C32 C33 C34 H38 -60.000 10.00 3 -CUF sp3_sp3_79 H35 C33 C34 N4 -60.000 10.00 3 -CUF sp3_sp3_80 H35 C33 C34 H37 60.000 10.00 3 -CUF sp3_sp3_81 H35 C33 C34 H38 180.000 10.00 3 -CUF sp3_sp3_82 H36 C33 C34 N4 180.000 10.00 3 -CUF sp3_sp3_83 H36 C33 C34 H37 -60.000 10.00 3 -CUF sp3_sp3_84 H36 C33 C34 H38 60.000 10.00 3 -CUF P_sp2_sp2_69 O1 C1 C6 C7 0.000 10.00 2 -CUF P_sp2_sp2_70 O1 C1 C6 C5 180.000 10.00 2 -CUF P_sp2_sp2_71 C2 C1 C6 C7 180.000 10.00 2 -CUF P_sp2_sp2_72 C2 C1 C6 C5 0.000 10.00 2 -CUF sp2_sp2_29 C2 C3 O3 C21 180.000 5.00 2 -CUF sp2_sp2_30 C4 C3 O3 C21 0.000 5.00 2 -CUF sp3_sp3_85 C21 C22 N3 C23 180.000 10.00 3 -CUF sp3_sp3_86 C21 C22 N3 C27 -60.000 10.00 3 -CUF sp3_sp3_87 H13 C22 N3 C23 60.000 10.00 3 -CUF sp3_sp3_88 H13 C22 N3 C27 180.000 10.00 3 -CUF sp3_sp3_89 H14 C22 N3 C23 -60.000 10.00 3 -CUF sp3_sp3_90 H14 C22 N3 C27 60.000 10.00 3 -CUF sp3_sp3_91 C26 C27 N3 C23 180.000 10.00 3 -CUF sp3_sp3_92 C26 C27 N3 C22 -60.000 10.00 3 -CUF sp3_sp3_93 H23 C27 N3 C23 60.000 10.00 3 -CUF sp3_sp3_94 H23 C27 N3 C22 180.000 10.00 3 -CUF sp3_sp3_95 H24 C27 N3 C23 -60.000 10.00 3 -CUF sp3_sp3_96 H24 C27 N3 C22 60.000 10.00 3 -CUF sp3_sp3_97 C22 C21 O3 C3 180.000 10.00 3 -CUF sp3_sp3_98 H11 C21 O3 C3 -60.000 10.00 3 -CUF sp3_sp3_99 H12 C21 O3 C3 60.000 10.00 3 -CUF sp3_sp3_100 C28 C29 N4 C30 180.000 10.00 3 -CUF sp3_sp3_101 C28 C29 N4 C34 -60.000 10.00 3 -CUF sp3_sp3_102 H27 C29 N4 C30 60.000 10.00 3 -CUF sp3_sp3_103 H27 C29 N4 C34 180.000 10.00 3 -CUF sp3_sp3_104 H28 C29 N4 C30 -60.000 10.00 3 -CUF sp3_sp3_105 H28 C29 N4 C34 60.000 10.00 3 -CUF sp3_sp3_106 C33 C34 N4 C30 180.000 10.00 3 -CUF sp3_sp3_107 C33 C34 N4 C29 -60.000 10.00 3 -CUF sp3_sp3_108 H37 C34 N4 C30 60.000 10.00 3 -CUF sp3_sp3_109 H37 C34 N4 C29 180.000 10.00 3 -CUF sp3_sp3_110 H38 C34 N4 C30 -60.000 10.00 3 -CUF sp3_sp3_111 H38 C34 N4 C29 60.000 10.00 3 -CUF sp2_sp2_31 C17 C18 O4 C28 180.000 5.00 2 -CUF sp2_sp2_32 C19 C18 O4 C28 0.000 5.00 2 -CUF sp3_sp3_112 C29 C28 O4 C18 180.000 10.00 3 -CUF sp3_sp3_113 H25 C28 O4 C18 -60.000 10.00 3 -CUF sp3_sp3_114 H26 C28 O4 C18 60.000 10.00 3 -CUF sp3_sp3_115 O3 C21 C22 N3 180.000 10.00 3 -CUF sp3_sp3_116 O3 C21 C22 H13 -60.000 10.00 3 -CUF sp3_sp3_117 O3 C21 C22 H14 60.000 10.00 3 -CUF sp3_sp3_118 H11 C21 C22 N3 60.000 10.00 3 -CUF sp3_sp3_119 H11 C21 C22 H13 180.000 10.00 3 -CUF sp3_sp3_120 H11 C21 C22 H14 -60.000 10.00 3 -CUF sp3_sp3_121 H12 C21 C22 N3 -60.000 10.00 3 -CUF sp3_sp3_122 H12 C21 C22 H13 60.000 10.00 3 -CUF sp3_sp3_123 H12 C21 C22 H14 180.000 10.00 3 -CUF sp3_sp3_124 O4 C28 C29 N4 180.000 10.00 3 -CUF sp3_sp3_125 O4 C28 C29 H27 -60.000 10.00 3 -CUF sp3_sp3_126 O4 C28 C29 H28 60.000 10.00 3 -CUF sp3_sp3_127 H25 C28 C29 N4 60.000 10.00 3 -CUF sp3_sp3_128 H25 C28 C29 H27 180.000 10.00 3 -CUF sp3_sp3_129 H25 C28 C29 H28 -60.000 10.00 3 -CUF sp3_sp3_130 H26 C28 C29 N4 -60.000 10.00 3 -CUF sp3_sp3_131 H26 C28 C29 H27 60.000 10.00 3 -CUF sp3_sp3_132 H26 C28 C29 H28 180.000 10.00 3 +CUF const_0 O1 C1 C6 C7 0.000 0.0 1 +CUF const_1 O1 C1 C2 C3 180.000 0.0 1 +CUF sp2_sp3_1 C22 C21 O3 C3 180.000 20.0 3 +CUF const_2 C3 C4 C5 C6 0.000 0.0 1 +CUF sp3_sp3_1 C28 C29 N4 C30 -60.000 10.0 3 +CUF sp3_sp3_2 C31 C30 N4 C29 180.000 10.0 3 +CUF sp3_sp3_3 C33 C34 N4 C29 -60.000 10.0 3 +CUF sp2_sp2_1 C17 C18 O4 C28 180.000 5.0 2 +CUF sp2_sp3_2 C29 C28 O4 C18 180.000 20.0 3 +CUF const_3 C4 C5 C6 C7 180.000 0.0 1 +CUF sp2_sp2_2 C1 C6 C7 N1 180.000 5.0 2 +CUF const_4 N1 C8 C9 C10 180.000 0.0 1 +CUF const_5 N2 C13 C8 N1 0.000 0.0 1 +CUF const_6 F2 C10 C9 C8 180.000 0.0 1 +CUF const_7 F2 C10 C11 F1 0.000 0.0 1 +CUF const_8 F1 C11 C12 C13 180.000 0.0 1 +CUF const_9 C11 C12 C13 N2 180.000 0.0 1 +CUF sp2_sp2_3 N2 C14 C15 C16 180.000 5.0 2 +CUF const_10 C14 C15 C16 C17 180.000 0.0 1 +CUF const_11 C14 C15 C20 O2 0.000 0.0 1 +CUF const_12 C15 C16 C17 C18 0.000 0.0 1 +CUF const_13 C16 C17 C18 O4 180.000 0.0 1 +CUF const_14 O4 C18 C19 C20 180.000 0.0 1 +CUF const_15 C18 C19 C20 O2 180.000 0.0 1 +CUF sp2_sp2_4 C6 C7 N1 C8 180.000 5.0 2 +CUF sp2_sp2_5 C9 C8 N1 C7 180.000 5.0 2 +CUF sp3_sp3_4 O3 C21 C22 N3 180.000 10.0 3 +CUF sp3_sp3_5 N3 C23 C24 C25 -60.000 10.0 3 +CUF sp3_sp3_6 C23 C24 C25 C26 60.000 10.0 3 +CUF sp3_sp3_7 C24 C25 C26 C27 -60.000 10.0 3 +CUF sp3_sp3_8 C25 C26 C27 N3 60.000 10.0 3 +CUF sp3_sp3_9 O4 C28 C29 N4 180.000 10.0 3 +CUF sp3_sp3_10 N4 C30 C31 C32 -60.000 10.0 3 +CUF sp3_sp3_11 C30 C31 C32 C33 60.000 10.0 3 +CUF sp3_sp3_12 C31 C32 C33 C34 -60.000 10.0 3 +CUF sp3_sp3_13 C32 C33 C34 N4 60.000 10.0 3 +CUF const_16 C1 C2 C3 O3 180.000 0.0 1 +CUF sp2_sp2_6 C8 C13 N2 C14 180.000 5.0 2 +CUF sp2_sp2_7 C15 C14 N2 C13 180.000 5.0 2 +CUF sp2_sp2_8 C2 C3 O3 C21 180.000 5.0 2 +CUF const_17 O3 C3 C4 C5 180.000 0.0 1 +CUF sp3_sp3_14 C21 C22 N3 C23 -60.000 10.0 3 +CUF sp3_sp3_15 C24 C23 N3 C22 180.000 10.0 3 +CUF sp3_sp3_16 C26 C27 N3 C22 -60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +CUF chir_1 N3 C22 C23 C27 both +CUF chir_2 N4 C29 C30 C34 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -CUF plan-1 C1 0.020 -CUF plan-1 C2 0.020 -CUF plan-1 C3 0.020 -CUF plan-1 C4 0.020 -CUF plan-1 C5 0.020 -CUF plan-1 C6 0.020 -CUF plan-1 C7 0.020 -CUF plan-1 H1 0.020 -CUF plan-1 H2 0.020 -CUF plan-1 H3 0.020 -CUF plan-1 O1 0.020 -CUF plan-1 O3 0.020 -CUF plan-2 C6 0.020 -CUF plan-2 C7 0.020 -CUF plan-2 H4 0.020 -CUF plan-2 N1 0.020 -CUF plan-3 C10 0.020 -CUF plan-3 C11 0.020 -CUF plan-3 C12 0.020 -CUF plan-3 C13 0.020 -CUF plan-3 C8 0.020 -CUF plan-3 C9 0.020 -CUF plan-3 F1 0.020 -CUF plan-3 F2 0.020 -CUF plan-3 H5 0.020 -CUF plan-3 H6 0.020 -CUF plan-3 N1 0.020 -CUF plan-3 N2 0.020 -CUF plan-4 C14 0.020 -CUF plan-4 C15 0.020 -CUF plan-4 H7 0.020 -CUF plan-4 N2 0.020 +CUF plan-6 CU1 0.060 +CUF plan-6 N1 0.060 +CUF plan-6 C7 0.060 +CUF plan-6 C8 0.060 +CUF plan-7 CU1 0.060 +CUF plan-7 N2 0.060 +CUF plan-7 C13 0.060 +CUF plan-7 C14 0.060 +CUF plan-1 C1 0.020 +CUF plan-1 C2 0.020 +CUF plan-1 C3 0.020 +CUF plan-1 C4 0.020 +CUF plan-1 C5 0.020 +CUF plan-1 C6 0.020 +CUF plan-1 C7 0.020 +CUF plan-1 H1 0.020 +CUF plan-1 H2 0.020 +CUF plan-1 H3 0.020 +CUF plan-1 O1 0.020 +CUF plan-1 O3 0.020 +CUF plan-2 C10 0.020 +CUF plan-2 C11 0.020 +CUF plan-2 C12 0.020 +CUF plan-2 C13 0.020 +CUF plan-2 C8 0.020 +CUF plan-2 C9 0.020 +CUF plan-2 F1 0.020 +CUF plan-2 F2 0.020 +CUF plan-2 H5 0.020 +CUF plan-2 H6 0.020 +CUF plan-2 N1 0.020 +CUF plan-2 N2 0.020 +CUF plan-3 C14 0.020 +CUF plan-3 C15 0.020 +CUF plan-3 C16 0.020 +CUF plan-3 C17 0.020 +CUF plan-3 C18 0.020 +CUF plan-3 C19 0.020 +CUF plan-3 C20 0.020 +CUF plan-3 H10 0.020 +CUF plan-3 H8 0.020 +CUF plan-3 H9 0.020 +CUF plan-3 O2 0.020 +CUF plan-3 O4 0.020 +CUF plan-4 C6 0.020 +CUF plan-4 C7 0.020 +CUF plan-4 H4 0.020 +CUF plan-4 N1 0.020 CUF plan-5 C14 0.020 CUF plan-5 C15 0.020 -CUF plan-5 C16 0.020 -CUF plan-5 C17 0.020 -CUF plan-5 C18 0.020 -CUF plan-5 C19 0.020 -CUF plan-5 C20 0.020 -CUF plan-5 H10 0.020 -CUF plan-5 H8 0.020 -CUF plan-5 H9 0.020 -CUF plan-5 O2 0.020 -CUF plan-5 O4 0.020 +CUF plan-5 H7 0.020 +CUF plan-5 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CUF ring-1 C1 YES +CUF ring-1 C2 YES +CUF ring-1 C3 YES +CUF ring-1 C4 YES +CUF ring-1 C5 YES +CUF ring-1 C6 YES +CUF ring-2 N4 NO +CUF ring-2 C30 NO +CUF ring-2 C31 NO +CUF ring-2 C32 NO +CUF ring-2 C33 NO +CUF ring-2 C34 NO +CUF ring-3 C8 YES +CUF ring-3 C9 YES +CUF ring-3 C10 YES +CUF ring-3 C11 YES +CUF ring-3 C12 YES +CUF ring-3 C13 YES +CUF ring-4 C15 YES +CUF ring-4 C16 YES +CUF ring-4 C17 YES +CUF ring-4 C18 YES +CUF ring-4 C19 YES +CUF ring-4 C20 YES +CUF ring-5 N3 NO +CUF ring-5 C23 NO +CUF ring-5 C24 NO +CUF ring-5 C25 NO +CUF ring-5 C26 NO +CUF ring-5 C27 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CUF acedrg 311 'dictionary generator' +CUF 'acedrg_database' 12 'data source' +CUF rdkit 2019.09.1 'Chemoinformatics tool' +CUF servalcat 0.4.93 'optimization tool' +CUF metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CUK.cif b/c/CUK.cif new file mode 100644 index 000000000..b84c85d0a --- /dev/null +++ b/c/CUK.cif @@ -0,0 +1,65 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +CUK CUK "[4Cu:2S] cluster" NON-POLYMER 2 0 . + +data_comp_CUK +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +CUK S1 S1 S S -2.00 -45.842 35.854 1.751 +CUK CU1 CU1 CU CU 0.00 -46.335 38.142 2.354 +CUK S2 S2 S S -2.00 -47.709 38.072 4.340 +CUK CU2 CU2 CU CU 0.00 -44.575 36.866 0.235 +CUK CU3 CU3 CU CU 0.00 -43.948 36.406 2.769 +CUK CU4 CU4 CU CU 0.00 -47.196 36.054 3.522 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +CUK CU2 S1 SING 2.22 0.08 2.22 0.08 +CUK S1 CU1 SING 2.4 0.12 2.4 0.12 +CUK S1 CU3 SING 2.22 0.08 2.22 0.08 +CUK S1 CU4 SING 2.24 0.04 2.24 0.04 +CUK CU1 S2 SING 2.4 0.12 2.4 0.12 +CUK S2 CU4 SING 2.24 0.04 2.24 0.04 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CUK acedrg 311 'dictionary generator' +CUK 'acedrg_database' 12 'data source' +CUK rdkit 2019.09.1 'Chemoinformatics tool' +CUK metalCoord 0.1.63 'metal coordination analysis' +CUK servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +CUK S2 CU1 S1 105.0 7.69 +CUK S2 CU4 S1 122.87 9.23 diff --git a/c/CUL.cif b/c/CUL.cif index d526626b2..01fd8ac50 100644 --- a/c/CUL.cif +++ b/c/CUL.cif @@ -7,31 +7,22 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CUL CUL 'COPPER (II) CHLORIDE ' NON-POLYMER 3 3 . +CUL CUL "COPPER (II) CHLORIDE" NON-POLYMER 2 0 . data_comp_CUL loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CUL CL2 CL CL 0.000 0.000 0.000 0.000 -CUL CU CU CU 0.000 -1.638 0.000 -0.881 -CUL CL1 CL CL 0.000 -3.276 0.000 -1.762 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -CUL CL2 n/a CU START -CUL CU CL2 CL1 . -CUL CL1 CU . END +CUL CU CU CU CU 0.00 7.084 22.717 18.635 +CUL CL1 CL1 CL CL -1.00 7.106 22.050 20.626 +CUL CL2 CL2 CL CL -1.00 6.987 23.389 16.648 loop_ _chem_comp_bond.comp_id @@ -42,8 +33,19 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CUL CL1 CU single 2.475 0.020 2.475 0.020 -CUL CU CL2 single 2.475 0.020 2.475 0.020 +CUL CU CL1 SING 2.1 0.01 2.1 0.01 +CUL CU CL2 SING 2.1 0.01 2.1 0.01 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CUL acedrg 311 'dictionary generator' +CUL 'acedrg_database' 12 'data source' +CUL rdkit 2019.09.1 'Chemoinformatics tool' +CUL metalCoord 0.1.63 'metal coordination analysis' +CUL servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -52,14 +54,4 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CUL CL2 CU CL1 180.000 3.000 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -CUL chir_01 CU CL2 CL1 . cross0 +CUL CL1 CU CL2 177.97 1.86 diff --git a/c/CUM.cif b/c/CUM.cif index 9ac4a5299..f3164125a 100644 --- a/c/CUM.cif +++ b/c/CUM.cif @@ -7,24 +7,25 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CUM CUM 'CU(I)-S-MO(VI)(=O)OH CLUSTER ' NON-POLYMER 6 5 . +CUM CUM "CU(I)-S-MO(VI)(=O)OH CLUSTER" NON-POLYMER 4 3 . data_comp_CUM loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CUM OM1 O O 0.000 0.000 0.000 0.000 -CUM MO MO MO 6.000 -1.295 -0.965 0.561 -CUM OM2 O OH1 0.000 -0.634 -2.732 0.548 -CUM HO2 H H 0.000 0.258 -2.869 0.259 -CUM S S S2 0.000 -2.735 -1.252 -1.175 -CUM CU CU CU 1.000 -3.071 -3.378 -1.688 +CUM CU CU CU CU 2.00 99.337 141.868 146.257 +CUM MO MO MO MO 5.00 97.235 144.881 147.455 +CUM S S S S -2 98.676 143.938 145.671 +CUM OM2 OM2 O O -1 98.254 144.206 148.636 +CUM OM1 OM1 O O -1 98.170 146.301 147.459 +CUM HO2 HO2 H H 0 97.774 143.849 149.261 loop_ _chem_comp_tree.comp_id @@ -32,27 +33,37 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -CUM OM1 n/a MO START -CUM MO OM1 S . -CUM OM2 MO HO2 . -CUM HO2 OM2 . . -CUM S MO CU . -CUM CU S . END +CUM OM1 n/a MO START +CUM MO OM1 S . +CUM OM2 MO HO2 . +CUM HO2 OM2 . . +CUM S MO CU . +CUM CU S . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CUM S S +CUM OM2 O(H) +CUM OM1 O +CUM HO2 H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CUM CU S single 2.375 0.020 2.375 0.020 -CUM S MO single 2.325 0.020 2.325 0.020 -CUM OM2 MO single 2.059 0.020 2.059 0.020 -CUM MO OM1 double 1.865 0.020 1.865 0.020 -CUM HO2 OM2 single 0.970 0.012 0.967 0.020 +CUM CU S SINGLE n 2.25 0.05 2.25 0.05 +CUM S MO SINGLE n 2.48 0.12 2.48 0.12 +CUM MO OM2 SINGLE n 1.7 0.02 1.7 0.02 +CUM MO OM1 SINGLE n 1.7 0.02 1.7 0.02 +CUM OM2 HO2 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -61,36 +72,19 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CUM OM1 MO OM2 90.000 3.000 -CUM OM1 MO S 90.000 3.000 -CUM OM2 MO S 90.000 3.000 -CUM MO OM2 HO2 120.000 3.000 -CUM MO S CU 113.241 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -CUM var_1 HO2 OM2 MO OM1 0.000 20.000 1 -CUM var_2 CU S MO OM1 0.000 20.000 1 +CUM CU S MO 109.47 5.0 +CUM MO OM2 HO2 109.47 5.0 +CUM S MO OM2 90.0 5.0 +CUM S MO OM1 90.0 5.0 +CUM OM2 MO OM1 90.0 5.0 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -CUM chir_01 MO OM1 . OM2 cross4 S . . . . +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CUM acedrg 311 'dictionary generator' +CUM 'acedrg_database' 12 'data source' +CUM rdkit 2019.09.1 'Chemoinformatics tool' +CUM servalcat 0.4.93 'optimization tool' +CUM metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CUN.cif b/c/CUN.cif index f820d21df..18f503c33 100644 --- a/c/CUN.cif +++ b/c/CUN.cif @@ -7,24 +7,25 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CUN CUN 'CU(I)-S-MO(IV)(=O)OH CLUSTER ' NON-POLYMER 6 5 . +CUN CUN "CU(I)-S-MO(IV)(=O)OH CLUSTER" NON-POLYMER 4 3 . data_comp_CUN loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CUN OM1 O O 0.000 0.000 0.000 0.000 -CUN MO MO MO 4.000 -1.343 -0.872 0.639 -CUN OM2 O OH1 0.000 -0.951 -2.842 0.632 -CUN HO2 H H 0.000 -1.369 -3.404 -0.025 -CUN S S S2 0.000 -2.719 -1.381 -1.189 -CUN CU CU CU 1.000 -3.142 -3.408 -1.757 +CUN CU CU CU CU 2.00 98.826 141.214 146.709 +CUN MO MO MO MO 5.00 96.889 144.168 148.035 +CUN S S S S -2 98.317 143.371 146.320 +CUN OM2 OM2 O O -1 97.744 143.291 149.155 +CUN OM1 OM1 O O -1 97.900 145.462 148.276 +CUN HO2 HO2 H H 0 97.193 142.879 149.681 loop_ _chem_comp_tree.comp_id @@ -32,27 +33,37 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -CUN OM1 n/a MO START -CUN MO OM1 S . -CUN OM2 MO HO2 . -CUN HO2 OM2 . . -CUN S MO CU . -CUN CU S . END +CUN OM1 n/a MO START +CUN MO OM1 S . +CUN OM2 MO HO2 . +CUN HO2 OM2 . . +CUN S MO CU . +CUN CU S . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CUN S S +CUN OM2 O(H) +CUN OM1 O +CUN HO2 H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CUN CU S single 2.375 0.020 2.375 0.020 -CUN S MO single 2.325 0.020 2.325 0.020 -CUN OM2 MO single 2.059 0.020 2.059 0.020 -CUN MO OM1 double 1.865 0.020 1.865 0.020 -CUN HO2 OM2 single 0.970 0.012 0.967 0.020 +CUN CU S SINGLE n 2.25 0.05 2.25 0.05 +CUN S MO SINGLE n 2.37 0.1 2.37 0.1 +CUN MO OM2 SINGLE n 1.66 0.02 1.66 0.02 +CUN MO OM1 SINGLE n 1.66 0.02 1.66 0.02 +CUN OM2 HO2 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -61,36 +72,19 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CUN OM1 MO OM2 120.000 3.000 -CUN OM1 MO S 90.000 3.000 -CUN OM2 MO S 90.000 3.000 -CUN MO OM2 HO2 120.000 3.000 -CUN MO S CU 121.791 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -CUN var_1 HO2 OM2 MO S 0.000 20.000 1 -CUN var_2 CU S MO OM1 0.000 20.000 1 +CUN CU S MO 109.47 5.0 +CUN MO OM2 HO2 109.47 5.0 +CUN S MO OM2 90.0 5.0 +CUN S MO OM1 90.0 5.0 +CUN OM2 MO OM1 90.0 5.0 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -CUN chir_01 MO S . OM1 cross3 OM2 . . . . +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CUN acedrg 311 'dictionary generator' +CUN 'acedrg_database' 12 'data source' +CUN rdkit 2019.09.1 'Chemoinformatics tool' +CUN servalcat 0.4.93 'optimization tool' +CUN metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CUO.cif b/c/CUO.cif index fee730f74..95996cef8 100644 --- a/c/CUO.cif +++ b/c/CUO.cif @@ -7,71 +7,54 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CUO CUO 'CU2-O2 CLUSTER ' NON-POLYMER 4 4 . +CUO CUO "CU2-O2 CLUSTER" NON-POLYMER 2 2 . data_comp_CUO loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CUO O1 O O2 0.000 0.000 0.681 -0.630 -CUO CU2 CU CU 0.000 -1.061 -0.172 0.000 -CUO O2 O O2 0.000 0.000 0.682 0.630 -CUO CU1 CU CU 0.000 1.061 -0.172 0.000 +CUO CU1 CU1 CU CU 2.00 46.584 1.991 56.783 +CUO CU2 CU2 CU CU 2.00 45.383 2.144 60.146 +CUO O1 O1 O O -1 45.197 2.222 58.176 +CUO O2 O2 O O -1 46.515 2.715 58.624 loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -CUO O1 n/a CU2 START -CUO CU2 O1 O2 . -CUO O2 CU2 CU1 . -CUO CU1 O2 . END -CUO CU1 O1 . ADD +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CUO O1 O(O) +CUO O2 O(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CUO CU1 O1 single 2.010 0.020 2.010 0.020 -CUO CU1 O2 single 2.010 0.020 2.010 0.020 -CUO CU2 O1 single 2.010 0.020 2.010 0.020 -CUO O2 CU2 single 2.010 0.020 2.010 0.020 +CUO CU1 O1 SINGLE n 1.98 0.2 1.98 0.2 +CUO CU1 O2 SINGLE n 1.98 0.2 1.98 0.2 +CUO CU2 O1 SINGLE n 1.98 0.2 1.98 0.2 +CUO CU2 O2 SINGLE n 1.98 0.2 1.98 0.2 +CUO O1 O2 SINGLE n 1.477 0.0200 1.477 0.0200 loop_ -_chem_comp_angle.comp_id -_chem_comp_angle.atom_id_1 -_chem_comp_angle.atom_id_2 -_chem_comp_angle.atom_id_3 -_chem_comp_angle.value_angle -_chem_comp_angle.value_angle_esd -CUO CU2 O1 CU1 120.000 3.000 -CUO O1 CU2 O2 90.000 3.000 -CUO CU2 O2 CU1 120.000 3.000 -CUO O2 CU1 O1 90.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -CUO var_1 O1 CU2 O2 CU1 -62.415 20.000 1 -CUO var_2 CU2 O2 CU1 O1 62.415 20.000 1 -CUO var_3 O2 CU1 O1 CU2 -62.457 20.000 1 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CUO acedrg 311 'dictionary generator' +CUO 'acedrg_database' 12 'data source' +CUO rdkit 2019.09.1 'Chemoinformatics tool' +CUO servalcat 0.4.93 'optimization tool' +CUO metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CUP.cif b/c/CUP.cif index c236e5541..5af92b5b1 100644 --- a/c/CUP.cif +++ b/c/CUP.cif @@ -7,52 +7,53 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CUP CUP '(N-SALICYLIDEN-L-PHENYLALANATO)-COPP' NON-POLYMER 34 21 . +CUP CUP (N-SALICYLIDEN-L-PHENYLALANATO)-COPPER(II) NON-POLYMER 33 20 . data_comp_CUP loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CUP O3 O O -0.500 0.000 0.000 0.000 -CUP C8 C C 0.000 -0.803 0.513 0.811 -CUP C9 C CH1 0.000 -1.038 1.993 0.913 -CUP H9 H H 0.000 -0.873 2.488 -0.054 -CUP C10 C CH2 0.000 -0.017 2.466 1.961 -CUP H101 H H 0.000 0.959 2.118 1.615 -CUP H102 H H 0.000 -0.275 1.957 2.891 -CUP C11 C CR6 0.000 0.034 3.955 2.198 -CUP C12 C CR16 0.000 -0.434 4.461 3.417 -CUP H12 H H 0.000 -0.817 3.790 4.177 -CUP C13 C CR16 0.000 -0.403 5.852 3.646 -CUP H13 H H 0.000 -0.783 6.261 4.573 -CUP C14 C CR16 0.000 0.124 6.698 2.665 -CUP H14 H H 0.000 0.171 7.764 2.852 -CUP C15 C CR16 0.000 0.590 6.195 1.446 -CUP H15 H H 0.000 0.978 6.866 0.689 -CUP C16 C CR16 0.000 0.550 4.811 1.215 -CUP H16 H H 0.000 0.917 4.406 0.280 -CUP N1 N N 0.000 -2.370 2.317 1.458 -CUP C1 C C1 0.000 -2.920 3.414 1.127 -CUP H1 H H 0.000 -2.318 4.068 0.519 -CUP C2 C CR6 0.000 -4.274 3.921 1.461 -CUP C3 C CR16 0.000 -4.624 5.122 0.830 -CUP H3 H H 0.000 -3.912 5.607 0.174 -CUP C4 C CR16 0.000 -5.867 5.695 1.035 -CUP H4 H H 0.000 -6.122 6.624 0.540 -CUP C5 C CR16 0.000 -6.784 5.083 1.873 -CUP H5 H H 0.000 -7.760 5.525 2.026 -CUP C6 C CR16 0.000 -6.447 3.904 2.514 -CUP H6 H H 0.000 -7.158 3.439 3.186 -CUP C7 C CR6 0.000 -5.195 3.302 2.303 -CUP O1 O O2 0.000 -4.935 2.152 2.982 -CUP CU1 CU CU 0.000 -3.180 1.074 2.666 -CUP O2 O O2 -0.500 -1.446 -0.166 1.642 +CUP CU1 CU1 CU CU 2.00 1.013 3.325 0.768 +CUP O3 O3 O O 0 -0.438 5.968 -1.726 +CUP C8 C8 C C 0 0.080 5.336 -0.777 +CUP O2 O2 O OC -1 0.819 4.326 -0.896 +CUP C9 C9 C CH1 0 -0.223 5.840 0.643 +CUP C10 C10 C CH2 0 0.752 6.977 1.026 +CUP C11 C11 C CR6 0 0.568 7.510 2.430 +CUP C16 C16 C CR16 0 -0.430 8.436 2.724 +CUP C15 C15 C CR16 0 -0.595 8.917 4.013 +CUP C14 C14 C CR16 0 0.230 8.486 5.024 +CUP C13 C13 C CR16 0 1.221 7.573 4.755 +CUP C12 C12 C CR16 0 1.391 7.085 3.469 +CUP N1 N1 N N 1 -0.120 4.696 1.550 +CUP C1 C1 C C1 0 -0.941 4.426 2.497 +CUP C2 C2 C CR6 0 -0.763 3.285 3.393 +CUP C7 C7 C CR6 0 0.387 2.464 3.348 +CUP O1 O1 O OC -1 1.347 2.643 2.546 +CUP C6 C6 C CR16 0 0.469 1.387 4.267 +CUP C5 C5 C CR16 0 -0.539 1.139 5.178 +CUP C4 C4 C CR16 0 -1.651 1.939 5.217 +CUP C3 C3 C CR16 0 -1.764 3.002 4.344 +CUP H9 H9 H H 0 -1.151 6.193 0.661 +CUP H101 H101 H H 0 0.639 7.716 0.394 +CUP H102 H102 H H 0 1.671 6.653 0.927 +CUP H16 H16 H H 0 -1.002 8.737 2.036 +CUP H15 H15 H H 0 -1.276 9.545 4.196 +CUP H14 H14 H H 0 0.116 8.817 5.901 +CUP H13 H13 H H 0 1.788 7.276 5.448 +CUP H12 H12 H H 0 2.074 6.459 3.293 +CUP H1 H1 H H 0 -1.698 4.985 2.630 +CUP H6 H6 H H 0 1.228 0.831 4.249 +CUP H5 H5 H H 0 -0.459 0.413 5.776 +CUP H4 H4 H H 0 -2.337 1.766 5.841 +CUP H3 H3 H H 0 -2.532 3.546 4.373 loop_ _chem_comp_tree.comp_id @@ -60,91 +61,130 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -CUP O3 n/a C8 START -CUP C8 O3 C9 . -CUP C9 C8 N1 . -CUP H9 C9 . . -CUP C10 C9 C11 . -CUP H101 C10 . . -CUP H102 C10 . . -CUP C11 C10 C12 . -CUP C12 C11 C13 . -CUP H12 C12 . . -CUP C13 C12 C14 . -CUP H13 C13 . . -CUP C14 C13 C15 . -CUP H14 C14 . . -CUP C15 C14 C16 . -CUP H15 C15 . . -CUP C16 C15 H16 . -CUP H16 C16 . . -CUP N1 C9 C1 . -CUP C1 N1 C2 . -CUP H1 C1 . . -CUP C2 C1 C3 . -CUP C3 C2 C4 . -CUP H3 C3 . . -CUP C4 C3 C5 . -CUP H4 C4 . . -CUP C5 C4 C6 . -CUP H5 C5 . . -CUP C6 C5 C7 . -CUP H6 C6 . . -CUP C7 C6 O1 . -CUP O1 C7 CU1 . -CUP CU1 O1 O2 . -CUP O2 CU1 . END -CUP C8 O2 . ADD -CUP C11 C16 . ADD -CUP N1 CU1 . ADD -CUP C2 C7 . ADD +CUP O3 n/a C8 START +CUP C8 O3 C9 . +CUP C9 C8 N1 . +CUP H9 C9 . . +CUP C10 C9 C11 . +CUP H101 C10 . . +CUP H102 C10 . . +CUP C11 C10 C12 . +CUP C12 C11 C13 . +CUP H12 C12 . . +CUP C13 C12 C14 . +CUP H13 C13 . . +CUP C14 C13 C15 . +CUP H14 C14 . . +CUP C15 C14 C16 . +CUP H15 C15 . . +CUP C16 C15 H16 . +CUP H16 C16 . . +CUP N1 C9 C1 . +CUP C1 N1 C2 . +CUP H1 C1 . . +CUP C2 C1 C3 . +CUP C3 C2 C4 . +CUP H3 C3 . . +CUP C4 C3 C5 . +CUP H4 C4 . . +CUP C5 C4 C6 . +CUP H5 C5 . . +CUP C6 C5 C7 . +CUP H6 C6 . . +CUP C7 C6 O1 . +CUP O1 C7 CU1 . +CUP CU1 O1 O2 . +CUP O2 CU1 . END +CUP C8 O2 . ADD +CUP C11 C16 . ADD +CUP N1 CU1 . ADD +CUP C2 C7 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CUP O3 O(CCO) +CUP C8 C(CCHN)(O)2 +CUP O2 O(CCO) +CUP C9 C(CC[6a]HH)(COO)(NC)(H) +CUP C10 C(C[6a]C[6a]2)(CCHN)(H)2 +CUP C11 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +CUP C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +CUP C15 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +CUP C14 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +CUP C13 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +CUP C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +CUP N1 N(CC[6a]H)(CCCH) +CUP C1 C(C[6a]C[6a]2)(NC)(H) +CUP C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHN){1|C<3>,2|H<1>} +CUP C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|C<3>,2|H<1>} +CUP O1 O(C[6a]C[6a]2) +CUP C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +CUP C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<1>} +CUP C4 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +CUP C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<1>} +CUP H9 H(CCCN) +CUP H101 H(CC[6a]CH) +CUP H102 H(CC[6a]CH) +CUP H16 H(C[6a]C[6a]2) +CUP H15 H(C[6a]C[6a]2) +CUP H14 H(C[6a]C[6a]2) +CUP H13 H(C[6a]C[6a]2) +CUP H12 H(C[6a]C[6a]2) +CUP H1 H(CC[6a]N) +CUP H6 H(C[6a]C[6a]2) +CUP H5 H(C[6a]C[6a]2) +CUP H4 H(C[6a]C[6a]2) +CUP H3 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CUP C8 O3 deloc 1.220 0.020 1.220 0.020 -CUP C9 C8 single 1.500 0.020 1.500 0.020 -CUP C8 O2 deloc 1.454 0.020 1.454 0.020 -CUP O2 CU1 single 2.010 0.020 2.010 0.020 -CUP C10 C9 single 1.524 0.020 1.524 0.020 -CUP H9 C9 single 1.089 0.010 0.989 0.005 -CUP N1 C9 single 1.455 0.020 1.455 0.020 -CUP C11 C10 single 1.511 0.020 1.511 0.020 -CUP H101 C10 single 1.089 0.010 0.989 0.005 -CUP H102 C10 single 1.089 0.010 0.989 0.005 -CUP C12 C11 single 1.390 0.020 1.390 0.020 -CUP C11 C16 double 1.390 0.020 1.390 0.020 -CUP H16 C16 single 1.082 0.013 0.975 0.010 -CUP C16 C15 single 1.390 0.020 1.390 0.020 -CUP C15 C14 double 1.390 0.020 1.390 0.020 -CUP H15 C15 single 1.082 0.013 0.975 0.010 -CUP H14 C14 single 1.082 0.013 0.975 0.010 -CUP C14 C13 single 1.390 0.020 1.390 0.020 -CUP H13 C13 single 1.082 0.013 0.975 0.010 -CUP C13 C12 double 1.390 0.020 1.390 0.020 -CUP H12 C12 single 1.082 0.013 0.975 0.010 -CUP C1 N1 double 1.260 0.020 1.260 0.020 -CUP N1 CU1 single 1.995 0.020 1.995 0.020 -CUP CU1 O1 single 2.010 0.020 2.010 0.020 -CUP C2 C1 single 1.480 0.020 1.480 0.020 -CUP H1 C1 single 1.082 0.013 0.975 0.010 -CUP C3 C2 double 1.390 0.020 1.390 0.020 -CUP C2 C7 single 1.487 0.020 1.487 0.020 -CUP O1 C7 single 1.370 0.020 1.370 0.020 -CUP C7 C6 double 1.390 0.020 1.390 0.020 -CUP H6 C6 single 1.082 0.013 0.975 0.010 -CUP C6 C5 single 1.390 0.020 1.390 0.020 -CUP H5 C5 single 1.082 0.013 0.975 0.010 -CUP C5 C4 double 1.390 0.020 1.390 0.020 -CUP H4 C4 single 1.082 0.013 0.975 0.010 -CUP C4 C3 single 1.390 0.020 1.390 0.020 -CUP H3 C3 single 1.082 0.013 0.975 0.010 +CUP O2 CU1 SINGLE n 1.94 0.04 1.94 0.04 +CUP N1 CU1 SINGLE n 1.99 0.04 1.99 0.04 +CUP CU1 O1 SINGLE n 1.94 0.04 1.94 0.04 +CUP O3 C8 DOUBLE n 1.252 0.0173 1.252 0.0173 +CUP C8 C9 SINGLE n 1.536 0.0100 1.536 0.0100 +CUP C8 O2 SINGLE n 1.252 0.0173 1.252 0.0173 +CUP C9 C10 SINGLE n 1.537 0.0180 1.537 0.0180 +CUP C9 N1 SINGLE n 1.460 0.0100 1.460 0.0100 +CUP C10 C11 SINGLE n 1.509 0.0100 1.509 0.0100 +CUP C11 C12 SINGLE y 1.390 0.0116 1.390 0.0116 +CUP C11 C16 DOUBLE y 1.390 0.0116 1.390 0.0116 +CUP C16 C15 SINGLE y 1.386 0.0131 1.386 0.0131 +CUP C15 C14 DOUBLE y 1.375 0.0155 1.375 0.0155 +CUP C14 C13 SINGLE y 1.376 0.0151 1.376 0.0151 +CUP C13 C12 DOUBLE y 1.386 0.0131 1.386 0.0131 +CUP N1 C1 DOUBLE n 1.269 0.0172 1.269 0.0172 +CUP C1 C2 SINGLE n 1.455 0.0138 1.455 0.0138 +CUP C2 C3 SINGLE y 1.407 0.0112 1.407 0.0112 +CUP C2 C7 DOUBLE y 1.406 0.0129 1.406 0.0129 +CUP C7 O1 SINGLE n 1.259 0.0200 1.259 0.0200 +CUP C7 C6 SINGLE y 1.413 0.0200 1.413 0.0200 +CUP C6 C5 DOUBLE y 1.382 0.0125 1.382 0.0125 +CUP C5 C4 SINGLE y 1.376 0.0151 1.376 0.0151 +CUP C4 C3 DOUBLE y 1.382 0.0111 1.382 0.0111 +CUP C9 H9 SINGLE n 1.092 0.0100 0.993 0.0100 +CUP C10 H101 SINGLE n 1.092 0.0100 0.979 0.0110 +CUP C10 H102 SINGLE n 1.092 0.0100 0.979 0.0110 +CUP C16 H16 SINGLE n 1.085 0.0150 0.944 0.0143 +CUP C15 H15 SINGLE n 1.085 0.0150 0.944 0.0180 +CUP C14 H14 SINGLE n 1.085 0.0150 0.944 0.0170 +CUP C13 H13 SINGLE n 1.085 0.0150 0.944 0.0180 +CUP C12 H12 SINGLE n 1.085 0.0150 0.944 0.0143 +CUP C1 H1 SINGLE n 1.085 0.0150 0.947 0.0182 +CUP C6 H6 SINGLE n 1.085 0.0150 0.941 0.0175 +CUP C5 H5 SINGLE n 1.085 0.0150 0.944 0.0172 +CUP C4 H4 SINGLE n 1.085 0.0150 0.943 0.0175 +CUP C3 H3 SINGLE n 1.085 0.0150 0.942 0.0169 loop_ _chem_comp_angle.comp_id @@ -153,68 +193,68 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CUP O3 C8 C9 120.500 3.000 -CUP O3 C8 O2 119.000 3.000 -CUP C9 C8 O2 120.000 3.000 -CUP C8 C9 H9 108.810 3.000 -CUP C8 C9 C10 109.470 3.000 -CUP C8 C9 N1 111.600 3.000 -CUP H9 C9 C10 108.340 3.000 -CUP H9 C9 N1 109.470 3.000 -CUP C10 C9 N1 105.000 3.000 -CUP C9 C10 H101 109.470 3.000 -CUP C9 C10 H102 109.470 3.000 -CUP C9 C10 C11 109.470 3.000 -CUP H101 C10 H102 107.900 3.000 -CUP H101 C10 C11 109.470 3.000 -CUP H102 C10 C11 109.470 3.000 -CUP C10 C11 C12 120.000 3.000 -CUP C10 C11 C16 120.000 3.000 -CUP C12 C11 C16 120.000 3.000 -CUP C11 C12 H12 120.000 3.000 -CUP C11 C12 C13 120.000 3.000 -CUP H12 C12 C13 120.000 3.000 -CUP C12 C13 H13 120.000 3.000 -CUP C12 C13 C14 120.000 3.000 -CUP H13 C13 C14 120.000 3.000 -CUP C13 C14 H14 120.000 3.000 -CUP C13 C14 C15 120.000 3.000 -CUP H14 C14 C15 120.000 3.000 -CUP C14 C15 H15 120.000 3.000 -CUP C14 C15 C16 120.000 3.000 -CUP H15 C15 C16 120.000 3.000 -CUP C15 C16 H16 120.000 3.000 -CUP C15 C16 C11 120.000 3.000 -CUP H16 C16 C11 120.000 3.000 -CUP C9 N1 C1 120.000 3.000 -CUP C9 N1 CU1 120.000 3.000 -CUP C1 N1 CU1 120.000 3.000 -CUP N1 C1 H1 120.000 3.000 -CUP N1 C1 C2 120.000 3.000 -CUP H1 C1 C2 120.000 3.000 -CUP C1 C2 C3 120.000 3.000 -CUP C1 C2 C7 120.000 3.000 -CUP C3 C2 C7 120.000 3.000 -CUP C2 C3 H3 120.000 3.000 -CUP C2 C3 C4 120.000 3.000 -CUP H3 C3 C4 120.000 3.000 -CUP C3 C4 H4 120.000 3.000 -CUP C3 C4 C5 120.000 3.000 -CUP H4 C4 C5 120.000 3.000 -CUP C4 C5 H5 120.000 3.000 -CUP C4 C5 C6 120.000 3.000 -CUP H5 C5 C6 120.000 3.000 -CUP C5 C6 H6 120.000 3.000 -CUP C5 C6 C7 120.000 3.000 -CUP H6 C6 C7 120.000 3.000 -CUP C6 C7 O1 120.000 3.000 -CUP C6 C7 C2 120.000 3.000 -CUP O1 C7 C2 120.000 3.000 -CUP C7 O1 CU1 120.000 3.000 -CUP O1 CU1 O2 180.000 3.000 -CUP O1 CU1 N1 90.000 3.000 -CUP O2 CU1 N1 90.000 3.000 -CUP CU1 O2 C8 120.000 3.000 +CUP CU1 O2 C8 109.47 5.0 +CUP CU1 N1 C9 121.5555 5.0 +CUP CU1 N1 C1 121.5555 5.0 +CUP CU1 O1 C7 109.47 5.0 +CUP O3 C8 C9 117.296 2.91 +CUP O3 C8 O2 125.408 1.50 +CUP C9 C8 O2 117.296 2.91 +CUP C8 C9 C10 110.223 3.00 +CUP C8 C9 N1 110.245 3.00 +CUP C8 C9 H9 108.587 1.64 +CUP C10 C9 N1 110.290 2.02 +CUP C10 C9 H9 108.762 1.75 +CUP N1 C9 H9 108.713 1.50 +CUP C9 C10 C11 112.072 2.60 +CUP C9 C10 H101 109.192 1.50 +CUP C9 C10 H102 109.192 1.50 +CUP C11 C10 H101 108.859 1.50 +CUP C11 C10 H102 108.859 1.50 +CUP H101 C10 H102 107.843 2.16 +CUP C10 C11 C12 120.965 1.50 +CUP C10 C11 C16 120.965 1.50 +CUP C12 C11 C16 118.071 1.50 +CUP C11 C16 C15 120.673 1.50 +CUP C11 C16 H16 119.564 1.50 +CUP C15 C16 H16 119.763 1.50 +CUP C16 C15 C14 120.297 1.50 +CUP C16 C15 H15 119.796 1.50 +CUP C14 C15 H15 119.907 1.50 +CUP C15 C14 C13 119.995 1.50 +CUP C15 C14 H14 120.000 1.50 +CUP C13 C14 H14 120.000 1.50 +CUP C14 C13 C12 120.297 1.50 +CUP C14 C13 H13 119.907 1.50 +CUP C12 C13 H13 119.796 1.50 +CUP C11 C12 C13 120.673 1.50 +CUP C11 C12 H12 119.564 1.50 +CUP C13 C12 H12 119.763 1.50 +CUP C9 N1 C1 116.889 3.00 +CUP N1 C1 C2 121.931 1.50 +CUP N1 C1 H1 119.211 1.50 +CUP C2 C1 H1 118.858 1.88 +CUP C1 C2 C3 120.353 1.50 +CUP C1 C2 C7 120.087 3.00 +CUP C3 C2 C7 119.568 2.74 +CUP C2 C7 O1 121.741 2.77 +CUP C2 C7 C6 116.947 1.50 +CUP O1 C7 C6 121.312 2.94 +CUP C7 C6 C5 121.008 1.50 +CUP C7 C6 H6 119.081 1.50 +CUP C5 C6 H6 119.911 1.50 +CUP C6 C5 C4 120.755 1.50 +CUP C6 C5 H5 119.428 1.50 +CUP C4 C5 H5 119.818 1.50 +CUP C5 C4 C3 120.298 1.50 +CUP C5 C4 H4 119.906 1.50 +CUP C3 C4 H4 119.796 1.50 +CUP C2 C3 C4 121.425 1.50 +CUP C2 C3 H3 119.072 1.50 +CUP C4 C3 H3 119.503 1.50 +CUP O2 CU1 N1 90.15 3.7 +CUP O2 CU1 O1 180.0 9.86 +CUP N1 CU1 O1 90.15 3.7 loop_ _chem_comp_tor.comp_id @@ -226,29 +266,24 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CUP var_1 O3 C8 O2 CU1 180.000 20.000 1 -CUP var_2 O3 C8 C9 N1 150.000 20.000 3 -CUP var_3 C8 C9 C10 C11 175.991 20.000 3 -CUP var_4 C9 C10 C11 C12 110.259 20.000 2 -CUP CONST_1 C10 C11 C16 C15 180.000 0.000 0 -CUP CONST_2 C10 C11 C12 C13 180.000 0.000 0 -CUP CONST_3 C11 C12 C13 C14 0.000 0.000 0 -CUP CONST_4 C12 C13 C14 C15 0.000 0.000 0 -CUP CONST_5 C13 C14 C15 C16 0.000 0.000 0 -CUP CONST_6 C14 C15 C16 C11 0.000 0.000 0 -CUP var_5 C8 C9 N1 C1 -150.000 20.000 3 -CUP var_6 C1 N1 CU1 O1 0.000 20.000 1 -CUP var_7 C9 N1 C1 C2 180.000 20.000 1 -CUP var_8 N1 C1 C2 C3 180.000 20.000 1 -CUP CONST_7 C1 C2 C7 C6 180.000 0.000 0 -CUP CONST_8 C1 C2 C3 C4 180.000 0.000 0 -CUP CONST_9 C2 C3 C4 C5 0.000 0.000 0 -CUP CONST_10 C3 C4 C5 C6 0.000 0.000 0 -CUP CONST_11 C4 C5 C6 C7 0.000 0.000 0 -CUP CONST_12 C5 C6 C7 O1 180.000 0.000 0 -CUP var_9 C6 C7 O1 CU1 180.000 20.000 1 -CUP var_10 C7 O1 CU1 N1 0.000 20.000 1 -CUP var_11 C8 O2 CU1 N1 0.000 20.000 1 +CUP sp2_sp2_1 C2 C1 N1 C9 180.000 5.0 2 +CUP sp2_sp2_2 N1 C1 C2 C3 180.000 5.0 2 +CUP const_0 C1 C2 C7 O1 0.000 0.0 1 +CUP const_1 C1 C2 C3 C4 180.000 0.0 1 +CUP const_2 C5 C6 C7 O1 180.000 0.0 1 +CUP const_3 C4 C5 C6 C7 0.000 0.0 1 +CUP const_4 C3 C4 C5 C6 0.000 0.0 1 +CUP const_5 C2 C3 C4 C5 0.000 0.0 1 +CUP sp2_sp3_1 O3 C8 C9 C10 0.000 20.0 6 +CUP sp2_sp3_2 C1 N1 C9 C8 0.000 20.0 6 +CUP sp3_sp3_1 C11 C10 C9 C8 180.000 10.0 3 +CUP sp2_sp3_3 C12 C11 C10 C9 -90.000 20.0 6 +CUP const_6 C10 C11 C12 C13 180.000 0.0 1 +CUP const_7 C10 C11 C16 C15 180.000 0.0 1 +CUP const_8 C14 C15 C16 C11 0.000 0.0 1 +CUP const_9 C13 C14 C15 C16 0.000 0.0 1 +CUP const_10 C12 C13 C14 C15 0.000 0.0 1 +CUP const_11 C11 C12 C13 C14 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -258,49 +293,75 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -CUP chir_01 C9 C8 C10 N1 positiv -CUP chir_02 CU1 O1 O2 N1 cross1 +CUP chir_1 C9 N1 C8 C10 positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -CUP plan-1 C8 0.020 -CUP plan-1 O3 0.020 -CUP plan-1 O2 0.020 -CUP plan-1 C9 0.020 -CUP plan-2 C11 0.020 -CUP plan-2 C10 0.020 -CUP plan-2 C16 0.020 -CUP plan-2 C12 0.020 -CUP plan-2 C15 0.020 -CUP plan-2 C14 0.020 -CUP plan-2 C13 0.020 -CUP plan-2 H16 0.020 -CUP plan-2 H15 0.020 -CUP plan-2 H14 0.020 -CUP plan-2 H13 0.020 -CUP plan-2 H12 0.020 -CUP plan-3 N1 0.020 -CUP plan-3 C9 0.020 -CUP plan-3 CU1 0.020 -CUP plan-3 C1 0.020 -CUP plan-3 H1 0.020 -CUP plan-4 C1 0.020 -CUP plan-4 N1 0.020 -CUP plan-4 C2 0.020 -CUP plan-4 H1 0.020 -CUP plan-5 C2 0.020 -CUP plan-5 C1 0.020 -CUP plan-5 C7 0.020 -CUP plan-5 C3 0.020 -CUP plan-5 C6 0.020 -CUP plan-5 C5 0.020 -CUP plan-5 C4 0.020 -CUP plan-5 O1 0.020 -CUP plan-5 H6 0.020 -CUP plan-5 H5 0.020 -CUP plan-5 H4 0.020 -CUP plan-5 H3 0.020 -CUP plan-5 H1 0.020 +CUP plan-5 CU1 0.060 +CUP plan-5 N1 0.060 +CUP plan-5 C9 0.060 +CUP plan-5 C1 0.060 +CUP plan-1 C10 0.020 +CUP plan-1 C11 0.020 +CUP plan-1 C12 0.020 +CUP plan-1 C13 0.020 +CUP plan-1 C14 0.020 +CUP plan-1 C15 0.020 +CUP plan-1 C16 0.020 +CUP plan-1 H12 0.020 +CUP plan-1 H13 0.020 +CUP plan-1 H14 0.020 +CUP plan-1 H15 0.020 +CUP plan-1 H16 0.020 +CUP plan-2 C1 0.020 +CUP plan-2 C2 0.020 +CUP plan-2 C3 0.020 +CUP plan-2 C4 0.020 +CUP plan-2 C5 0.020 +CUP plan-2 C6 0.020 +CUP plan-2 C7 0.020 +CUP plan-2 H3 0.020 +CUP plan-2 H4 0.020 +CUP plan-2 H5 0.020 +CUP plan-2 H6 0.020 +CUP plan-2 O1 0.020 +CUP plan-3 C8 0.020 +CUP plan-3 C9 0.020 +CUP plan-3 O2 0.020 +CUP plan-3 O3 0.020 +CUP plan-4 C1 0.020 +CUP plan-4 C2 0.020 +CUP plan-4 H1 0.020 +CUP plan-4 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CUP ring-1 C11 YES +CUP ring-1 C16 YES +CUP ring-1 C15 YES +CUP ring-1 C14 YES +CUP ring-1 C13 YES +CUP ring-1 C12 YES +CUP ring-2 C2 YES +CUP ring-2 C7 YES +CUP ring-2 C6 YES +CUP ring-2 C5 YES +CUP ring-2 C4 YES +CUP ring-2 C3 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CUP acedrg 311 'dictionary generator' +CUP 'acedrg_database' 12 'data source' +CUP rdkit 2019.09.1 'Chemoinformatics tool' +CUP servalcat 0.4.93 'optimization tool' +CUP metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CUS.cif b/c/CUS.cif index 53df9e741..ca73ad7b8 100644 --- a/c/CUS.cif +++ b/c/CUS.cif @@ -7,51 +7,52 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CUS CUS '(N-SALICYLIDEN-L-LEUCINATO)-COPPER(I' NON-POLYMER 33 18 . +CUS CUS (N-SALICYLIDEN-L-LEUCINATO)-COPPER(II) NON-POLYMER 32 17 . data_comp_CUS loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CUS O3 O O -0.500 2.145 6.141 1.997 -CUS C8 C C 0.000 1.329 6.749 2.724 -CUS C9 C CH1 0.000 0.762 5.972 3.881 -CUS H9 H H 0.000 -0.249 6.307 4.153 -CUS C10 C CH2 0.000 1.756 6.138 5.029 -CUS H101 H H 0.000 2.699 6.447 4.574 -CUS H102 H H 0.000 1.876 5.148 5.475 -CUS C11 C CH1 0.000 1.358 7.138 6.107 -CUS H11 H H 0.000 0.395 7.592 5.836 -CUS C12 C CH3 0.000 2.408 8.240 6.241 -CUS H123 H H 0.000 3.280 7.965 5.705 -CUS H122 H H 0.000 2.023 9.145 5.848 -CUS H121 H H 0.000 2.651 8.375 7.263 -CUS C16 C CH3 0.000 1.206 6.408 7.431 -CUS H163 H H 0.000 2.031 6.634 8.054 -CUS H162 H H 0.000 0.311 6.718 7.903 -CUS H161 H H 0.000 1.170 5.365 7.256 -CUS N1 N N 0.000 0.807 4.535 3.564 -CUS C1 C C1 0.000 0.064 3.723 4.181 -CUS H1 H H 0.000 -0.601 4.152 4.912 -CUS C2 C CR6 0.000 -0.005 2.253 4.023 -CUS C3 C CR16 0.000 -0.969 1.622 4.814 -CUS H3 H H 0.000 -1.585 2.215 5.479 -CUS C4 C CR16 0.000 -1.149 0.249 4.760 -CUS H4 H H 0.000 -1.902 -0.225 5.378 -CUS C5 C CR16 0.000 -0.356 -0.523 3.906 -CUS H5 H H 0.000 -0.496 -1.596 3.859 -CUS C6 C CR16 0.000 0.612 0.086 3.117 -CUS H6 H H 0.000 1.231 -0.513 2.460 -CUS C7 C CR6 0.000 0.787 1.474 3.171 -CUS O1 O O2 0.000 1.757 1.972 2.349 -CUS CU1 CU CU 0.000 2.140 3.933 2.133 -CUS O2 O O2 -0.500 1.030 7.941 2.491 +CUS CU1 CU1 CU CU 2.00 1.531 4.053 2.015 +CUS O2 O2 O OC -1 1.644 5.971 1.704 +CUS C8 C8 C C 0 1.080 6.648 2.599 +CUS O3 O3 O O 0 0.714 7.841 2.489 +CUS C9 C9 C CH1 0 0.807 5.957 3.946 +CUS C10 C10 C CH2 0 1.928 6.296 4.958 +CUS C11 C11 C CH1 0 1.548 7.211 6.159 +CUS C16 C16 C CH3 0 1.351 6.413 7.465 +CUS C12 C12 C CH3 0 2.544 8.370 6.361 +CUS N1 N1 N N 1 0.731 4.515 3.717 +CUS C1 C1 C C1 0 -0.057 3.729 4.353 +CUS C2 C2 C CR6 0 -0.118 2.291 4.099 +CUS C7 C7 C CR6 0 0.781 1.637 3.225 +CUS O1 O1 O OC -1 1.708 2.221 2.598 +CUS C6 C6 C CR16 0 0.640 0.235 3.057 +CUS C5 C5 C CR16 0 -0.342 -0.475 3.717 +CUS C4 C4 C CR16 0 -1.210 0.164 4.564 +CUS C3 C3 C CR16 0 -1.099 1.526 4.760 +CUS H9 H9 H H 0 -0.067 6.289 4.293 +CUS H101 H101 H H 0 2.676 6.709 4.473 +CUS H102 H102 H H 0 2.300 5.457 5.309 +CUS H11 H11 H H 0 0.674 7.637 5.958 +CUS H161 H161 H H 0 1.072 7.013 8.179 +CUS H162 H162 H H 0 2.187 5.982 7.715 +CUS H163 H163 H H 0 0.667 5.735 7.333 +CUS H121 H121 H H 0 2.593 8.903 5.549 +CUS H122 H122 H H 0 3.426 8.014 6.566 +CUS H123 H123 H H 0 2.247 8.936 7.095 +CUS H1 H1 H H 0 -0.629 4.087 5.023 +CUS H6 H6 H H 0 1.231 -0.214 2.478 +CUS H5 H5 H H 0 -0.414 -1.407 3.584 +CUS H4 H4 H H 0 -1.879 -0.325 5.013 +CUS H3 H3 H H 0 -1.701 1.959 5.339 loop_ _chem_comp_tree.comp_id @@ -59,87 +60,125 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -CUS O3 n/a C8 START -CUS C8 O3 C9 . -CUS C9 C8 N1 . -CUS H9 C9 . . -CUS C10 C9 C11 . -CUS H101 C10 . . -CUS H102 C10 . . -CUS C11 C10 C16 . -CUS H11 C11 . . -CUS C12 C11 H121 . -CUS H123 C12 . . -CUS H122 C12 . . -CUS H121 C12 . . -CUS C16 C11 H161 . -CUS H163 C16 . . -CUS H162 C16 . . -CUS H161 C16 . . -CUS N1 C9 C1 . -CUS C1 N1 C2 . -CUS H1 C1 . . -CUS C2 C1 C3 . -CUS C3 C2 C4 . -CUS H3 C3 . . -CUS C4 C3 C5 . -CUS H4 C4 . . -CUS C5 C4 C6 . -CUS H5 C5 . . -CUS C6 C5 C7 . -CUS H6 C6 . . -CUS C7 C6 O1 . -CUS O1 C7 CU1 . -CUS CU1 O1 O2 . -CUS O2 CU1 . END -CUS O2 C8 . ADD -CUS N1 CU1 . ADD -CUS C2 C7 . ADD +CUS O3 n/a C8 START +CUS C8 O3 C9 . +CUS C9 C8 N1 . +CUS H9 C9 . . +CUS C10 C9 C11 . +CUS H101 C10 . . +CUS H102 C10 . . +CUS C11 C10 C16 . +CUS H11 C11 . . +CUS C12 C11 H121 . +CUS H123 C12 . . +CUS H122 C12 . . +CUS H121 C12 . . +CUS C16 C11 H161 . +CUS H163 C16 . . +CUS H162 C16 . . +CUS H161 C16 . . +CUS N1 C9 C1 . +CUS C1 N1 C2 . +CUS H1 C1 . . +CUS C2 C1 C3 . +CUS C3 C2 C4 . +CUS H3 C3 . . +CUS C4 C3 C5 . +CUS H4 C4 . . +CUS C5 C4 C6 . +CUS H5 C5 . . +CUS C6 C5 C7 . +CUS H6 C6 . . +CUS C7 C6 O1 . +CUS O1 C7 CU1 . +CUS CU1 O1 O2 . +CUS O2 CU1 . END +CUS O2 C8 . ADD +CUS N1 CU1 . ADD +CUS C2 C7 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CUS O2 O(CCO) +CUS C8 C(CCHN)(O)2 +CUS O3 O(CCO) +CUS C9 C(CCHH)(COO)(NC)(H) +CUS C10 C(CCCH)(CCHN)(H)2 +CUS C11 C(CCHH)(CH3)2(H) +CUS C16 C(CCCH)(H)3 +CUS C12 C(CCCH)(H)3 +CUS N1 N(CC[6a]H)(CCCH) +CUS C1 C(C[6a]C[6a]2)(NC)(H) +CUS C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHN){1|C<3>,2|H<1>} +CUS C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|C<3>,2|H<1>} +CUS O1 O(C[6a]C[6a]2) +CUS C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +CUS C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<1>} +CUS C4 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +CUS C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<1>} +CUS H9 H(CCCN) +CUS H101 H(CCCH) +CUS H102 H(CCCH) +CUS H11 H(CC3) +CUS H161 H(CCHH) +CUS H162 H(CCHH) +CUS H163 H(CCHH) +CUS H121 H(CCHH) +CUS H122 H(CCHH) +CUS H123 H(CCHH) +CUS H1 H(CC[6a]N) +CUS H6 H(C[6a]C[6a]2) +CUS H5 H(C[6a]C[6a]2) +CUS H4 H(C[6a]C[6a]2) +CUS H3 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CUS O2 CU1 single 2.010 0.020 2.010 0.020 -CUS O2 C8 deloc 1.454 0.020 1.454 0.020 -CUS C8 O3 deloc 1.220 0.020 1.220 0.020 -CUS C9 C8 single 1.500 0.020 1.500 0.020 -CUS N1 C9 single 1.455 0.020 1.455 0.020 -CUS H9 C9 single 1.089 0.010 0.989 0.005 -CUS C10 C9 single 1.524 0.020 1.524 0.020 -CUS H101 C10 single 1.089 0.010 0.989 0.005 -CUS H102 C10 single 1.089 0.010 0.989 0.005 -CUS C11 C10 single 1.524 0.020 1.524 0.020 -CUS H11 C11 single 1.089 0.010 0.989 0.005 -CUS C16 C11 single 1.524 0.020 1.524 0.020 -CUS C12 C11 single 1.524 0.020 1.524 0.020 -CUS H161 C16 single 1.089 0.010 0.989 0.005 -CUS H162 C16 single 1.089 0.010 0.989 0.005 -CUS H163 C16 single 1.089 0.010 0.989 0.005 -CUS H121 C12 single 1.089 0.010 0.989 0.005 -CUS H122 C12 single 1.089 0.010 0.989 0.005 -CUS H123 C12 single 1.089 0.010 0.989 0.005 -CUS C1 N1 double 1.260 0.020 1.260 0.020 -CUS N1 CU1 single 1.995 0.020 1.995 0.020 -CUS CU1 O1 single 2.010 0.020 2.010 0.020 -CUS C2 C1 single 1.480 0.020 1.480 0.020 -CUS H1 C1 single 1.082 0.013 0.975 0.010 -CUS C3 C2 double 1.390 0.020 1.390 0.020 -CUS C2 C7 single 1.487 0.020 1.487 0.020 -CUS O1 C7 single 1.370 0.020 1.370 0.020 -CUS C7 C6 double 1.390 0.020 1.390 0.020 -CUS C6 C5 single 1.390 0.020 1.390 0.020 -CUS H6 C6 single 1.082 0.013 0.975 0.010 -CUS H5 C5 single 1.082 0.013 0.975 0.010 -CUS C5 C4 double 1.390 0.020 1.390 0.020 -CUS H4 C4 single 1.082 0.013 0.975 0.010 -CUS C4 C3 single 1.390 0.020 1.390 0.020 -CUS H3 C3 single 1.082 0.013 0.975 0.010 +CUS O2 CU1 SINGLE n 1.94 0.04 1.94 0.04 +CUS N1 CU1 SINGLE n 1.98 0.04 1.98 0.04 +CUS CU1 O1 SINGLE n 1.94 0.04 1.94 0.04 +CUS O2 C8 SINGLE n 1.252 0.0173 1.252 0.0173 +CUS C8 O3 DOUBLE n 1.252 0.0173 1.252 0.0173 +CUS C8 C9 SINGLE n 1.536 0.0100 1.536 0.0100 +CUS C9 N1 SINGLE n 1.458 0.0100 1.458 0.0100 +CUS C9 C10 SINGLE n 1.532 0.0136 1.532 0.0136 +CUS C10 C11 SINGLE n 1.525 0.0160 1.525 0.0160 +CUS C11 C16 SINGLE n 1.519 0.0200 1.519 0.0200 +CUS C11 C12 SINGLE n 1.519 0.0200 1.519 0.0200 +CUS N1 C1 DOUBLE n 1.269 0.0172 1.269 0.0172 +CUS C1 C2 SINGLE n 1.455 0.0138 1.455 0.0138 +CUS C2 C3 DOUBLE y 1.407 0.0112 1.407 0.0112 +CUS C2 C7 SINGLE y 1.406 0.0129 1.406 0.0129 +CUS C7 O1 SINGLE n 1.259 0.0200 1.259 0.0200 +CUS C7 C6 DOUBLE y 1.413 0.0200 1.413 0.0200 +CUS C6 C5 SINGLE y 1.382 0.0125 1.382 0.0125 +CUS C5 C4 DOUBLE y 1.376 0.0151 1.376 0.0151 +CUS C4 C3 SINGLE y 1.382 0.0111 1.382 0.0111 +CUS C9 H9 SINGLE n 1.092 0.0100 0.997 0.0100 +CUS C10 H101 SINGLE n 1.092 0.0100 0.982 0.0111 +CUS C10 H102 SINGLE n 1.092 0.0100 0.982 0.0111 +CUS C11 H11 SINGLE n 1.092 0.0100 0.992 0.0164 +CUS C16 H161 SINGLE n 1.092 0.0100 0.972 0.0156 +CUS C16 H162 SINGLE n 1.092 0.0100 0.972 0.0156 +CUS C16 H163 SINGLE n 1.092 0.0100 0.972 0.0156 +CUS C12 H121 SINGLE n 1.092 0.0100 0.972 0.0156 +CUS C12 H122 SINGLE n 1.092 0.0100 0.972 0.0156 +CUS C12 H123 SINGLE n 1.092 0.0100 0.972 0.0156 +CUS C1 H1 SINGLE n 1.085 0.0150 0.947 0.0182 +CUS C6 H6 SINGLE n 1.085 0.0150 0.941 0.0175 +CUS C5 H5 SINGLE n 1.085 0.0150 0.944 0.0172 +CUS C4 H4 SINGLE n 1.085 0.0150 0.943 0.0175 +CUS C3 H3 SINGLE n 1.085 0.0150 0.942 0.0169 loop_ _chem_comp_angle.comp_id @@ -148,68 +187,68 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CUS O3 C8 C9 120.500 3.000 -CUS O3 C8 O2 119.000 3.000 -CUS C9 C8 O2 120.000 3.000 -CUS C8 C9 H9 108.810 3.000 -CUS C8 C9 C10 109.470 3.000 -CUS C8 C9 N1 111.600 3.000 -CUS H9 C9 C10 108.340 3.000 -CUS H9 C9 N1 109.470 3.000 -CUS C10 C9 N1 105.000 3.000 -CUS C9 C10 H101 109.470 3.000 -CUS C9 C10 H102 109.470 3.000 -CUS C9 C10 C11 111.000 3.000 -CUS H101 C10 H102 107.900 3.000 -CUS H101 C10 C11 109.470 3.000 -CUS H102 C10 C11 109.470 3.000 -CUS C10 C11 H11 108.340 3.000 -CUS C10 C11 C12 111.000 3.000 -CUS C10 C11 C16 111.000 3.000 -CUS H11 C11 C12 108.340 3.000 -CUS H11 C11 C16 108.340 3.000 -CUS C12 C11 C16 111.000 3.000 -CUS C11 C12 H123 109.470 3.000 -CUS C11 C12 H122 109.470 3.000 -CUS C11 C12 H121 109.470 3.000 -CUS H123 C12 H122 109.470 3.000 -CUS H123 C12 H121 109.470 3.000 -CUS H122 C12 H121 109.470 3.000 -CUS C11 C16 H163 109.470 3.000 -CUS C11 C16 H162 109.470 3.000 -CUS C11 C16 H161 109.470 3.000 -CUS H163 C16 H162 109.470 3.000 -CUS H163 C16 H161 109.470 3.000 -CUS H162 C16 H161 109.470 3.000 -CUS C9 N1 C1 120.000 3.000 -CUS C9 N1 CU1 120.000 3.000 -CUS C1 N1 CU1 120.000 3.000 -CUS N1 C1 H1 120.000 3.000 -CUS N1 C1 C2 120.000 3.000 -CUS H1 C1 C2 120.000 3.000 -CUS C1 C2 C3 120.000 3.000 -CUS C1 C2 C7 120.000 3.000 -CUS C3 C2 C7 120.000 3.000 -CUS C2 C3 H3 120.000 3.000 -CUS C2 C3 C4 120.000 3.000 -CUS H3 C3 C4 120.000 3.000 -CUS C3 C4 H4 120.000 3.000 -CUS C3 C4 C5 120.000 3.000 -CUS H4 C4 C5 120.000 3.000 -CUS C4 C5 H5 120.000 3.000 -CUS C4 C5 C6 120.000 3.000 -CUS H5 C5 C6 120.000 3.000 -CUS C5 C6 H6 120.000 3.000 -CUS C5 C6 C7 120.000 3.000 -CUS H6 C6 C7 120.000 3.000 -CUS C6 C7 O1 120.000 3.000 -CUS C6 C7 C2 120.000 3.000 -CUS O1 C7 C2 120.000 3.000 -CUS C7 O1 CU1 120.000 3.000 -CUS O1 CU1 O2 90.000 3.000 -CUS O1 CU1 N1 90.000 3.000 -CUS O2 CU1 N1 90.000 3.000 -CUS CU1 O2 C8 120.000 3.000 +CUS CU1 O2 C8 109.47 5.0 +CUS CU1 N1 C9 121.5555 5.0 +CUS CU1 N1 C1 121.5555 5.0 +CUS CU1 O1 C7 109.47 5.0 +CUS O2 C8 O3 125.817 1.50 +CUS O2 C8 C9 117.091 1.84 +CUS O3 C8 C9 117.091 1.84 +CUS C8 C9 N1 110.245 3.00 +CUS C8 C9 C10 109.369 1.50 +CUS C8 C9 H9 108.587 1.64 +CUS N1 C9 C10 109.686 1.50 +CUS N1 C9 H9 109.552 1.50 +CUS C10 C9 H9 108.586 1.50 +CUS C9 C10 C11 115.386 1.50 +CUS C9 C10 H101 108.920 1.50 +CUS C9 C10 H102 108.920 1.50 +CUS C11 C10 H101 108.390 1.50 +CUS C11 C10 H102 108.390 1.50 +CUS H101 C10 H102 107.673 3.00 +CUS C10 C11 C16 110.898 3.00 +CUS C10 C11 C12 110.898 3.00 +CUS C10 C11 H11 108.090 1.50 +CUS C16 C11 C12 110.647 1.82 +CUS C16 C11 H11 107.962 1.81 +CUS C12 C11 H11 107.962 1.81 +CUS C11 C16 H161 109.527 1.50 +CUS C11 C16 H162 109.527 1.50 +CUS C11 C16 H163 109.527 1.50 +CUS H161 C16 H162 109.390 1.50 +CUS H161 C16 H163 109.390 1.50 +CUS H162 C16 H163 109.390 1.50 +CUS C11 C12 H121 109.527 1.50 +CUS C11 C12 H122 109.527 1.50 +CUS C11 C12 H123 109.527 1.50 +CUS H121 C12 H122 109.390 1.50 +CUS H121 C12 H123 109.390 1.50 +CUS H122 C12 H123 109.390 1.50 +CUS C9 N1 C1 116.889 3.00 +CUS N1 C1 C2 121.931 1.50 +CUS N1 C1 H1 119.211 1.50 +CUS C2 C1 H1 118.858 1.88 +CUS C1 C2 C3 120.353 1.50 +CUS C1 C2 C7 120.087 3.00 +CUS C3 C2 C7 119.568 2.74 +CUS C2 C7 O1 121.741 2.77 +CUS C2 C7 C6 116.947 1.50 +CUS O1 C7 C6 121.312 2.94 +CUS C7 C6 C5 121.008 1.50 +CUS C7 C6 H6 119.081 1.50 +CUS C5 C6 H6 119.911 1.50 +CUS C6 C5 C4 120.755 1.50 +CUS C6 C5 H5 119.428 1.50 +CUS C4 C5 H5 119.818 1.50 +CUS C5 C4 C3 120.298 1.50 +CUS C5 C4 H4 119.906 1.50 +CUS C3 C4 H4 119.796 1.50 +CUS C2 C3 C4 121.425 1.50 +CUS C2 C3 H3 119.072 1.50 +CUS C4 C3 H3 119.503 1.50 +CUS N1 CU1 O1 90.14 3.71 +CUS N1 CU1 O2 90.14 3.71 +CUS O1 CU1 O2 180.0 9.93 loop_ _chem_comp_tor.comp_id @@ -221,25 +260,20 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CUS var_1 O3 C8 C9 N1 -25.678 20.000 3 -CUS var_2 C8 C9 C10 C11 102.254 20.000 3 -CUS var_3 C9 C10 C11 C16 117.687 20.000 3 -CUS var_4 C10 C11 C12 H121 -131.859 20.000 3 -CUS var_5 C10 C11 C16 H161 -14.085 20.000 3 -CUS var_6 C8 C9 N1 C1 -159.718 20.000 3 -CUS var_7 C9 N1 CU1 O1 175.767 20.000 1 -CUS var_8 C9 N1 C1 C2 -178.408 20.000 1 -CUS var_9 N1 C1 C2 C3 -177.624 20.000 1 -CUS CONST_1 C1 C2 C7 C6 180.000 0.000 0 -CUS CONST_2 C1 C2 C3 C4 180.000 0.000 0 -CUS CONST_3 C2 C3 C4 C5 0.000 0.000 0 -CUS CONST_4 C3 C4 C5 C6 0.000 0.000 0 -CUS CONST_5 C4 C5 C6 C7 0.000 0.000 0 -CUS CONST_6 C5 C6 C7 O1 180.000 0.000 0 -CUS var_10 C6 C7 O1 CU1 175.839 20.000 1 -CUS var_11 C7 O1 CU1 O2 -18.863 20.000 1 -CUS var_12 O1 CU1 O2 C8 62.430 20.000 1 -CUS var_13 CU1 O2 C8 O3 31.585 20.000 1 +CUS const_0 C1 C2 C7 O1 0.000 0.0 1 +CUS const_1 C1 C2 C3 C4 180.000 0.0 1 +CUS const_2 C5 C6 C7 O1 180.000 0.0 1 +CUS const_3 C4 C5 C6 C7 0.000 0.0 1 +CUS const_4 C3 C4 C5 C6 0.000 0.0 1 +CUS const_5 C2 C3 C4 C5 0.000 0.0 1 +CUS sp2_sp3_1 O2 C8 C9 N1 0.000 20.0 6 +CUS sp3_sp3_1 C11 C10 C9 C8 180.000 10.0 3 +CUS sp2_sp3_2 C1 N1 C9 C8 0.000 20.0 6 +CUS sp3_sp3_2 C9 C10 C11 C16 -60.000 10.0 3 +CUS sp3_sp3_3 C10 C11 C16 H161 180.000 10.0 3 +CUS sp3_sp3_4 C10 C11 C12 H121 60.000 10.0 3 +CUS sp2_sp2_1 C2 C1 N1 C9 180.000 5.0 2 +CUS sp2_sp2_2 N1 C1 C2 C3 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -249,37 +283,58 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -CUS chir_01 C9 C8 C10 N1 positiv -CUS chir_02 C11 C10 C16 C12 negativ +CUS chir_1 C9 N1 C8 C10 positive +CUS chir_2 C11 C10 C16 C12 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -CUS plan-1 C8 0.020 -CUS plan-1 O2 0.020 -CUS plan-1 O3 0.020 -CUS plan-1 C9 0.020 -CUS plan-2 N1 0.020 -CUS plan-2 C9 0.020 -CUS plan-2 CU1 0.020 -CUS plan-2 C1 0.020 -CUS plan-2 H1 0.020 -CUS plan-3 C1 0.020 -CUS plan-3 N1 0.020 -CUS plan-3 C2 0.020 -CUS plan-3 H1 0.020 -CUS plan-4 C2 0.020 -CUS plan-4 C1 0.020 -CUS plan-4 C7 0.020 -CUS plan-4 C3 0.020 -CUS plan-4 C6 0.020 -CUS plan-4 C5 0.020 -CUS plan-4 C4 0.020 -CUS plan-4 O1 0.020 -CUS plan-4 H6 0.020 -CUS plan-4 H5 0.020 -CUS plan-4 H4 0.020 -CUS plan-4 H3 0.020 -CUS plan-4 H1 0.020 +CUS plan-4 CU1 0.060 +CUS plan-4 N1 0.060 +CUS plan-4 C9 0.060 +CUS plan-4 C1 0.060 +CUS plan-1 C1 0.020 +CUS plan-1 C2 0.020 +CUS plan-1 C3 0.020 +CUS plan-1 C4 0.020 +CUS plan-1 C5 0.020 +CUS plan-1 C6 0.020 +CUS plan-1 C7 0.020 +CUS plan-1 H3 0.020 +CUS plan-1 H4 0.020 +CUS plan-1 H5 0.020 +CUS plan-1 H6 0.020 +CUS plan-1 O1 0.020 +CUS plan-2 C8 0.020 +CUS plan-2 C9 0.020 +CUS plan-2 O2 0.020 +CUS plan-2 O3 0.020 +CUS plan-3 C1 0.020 +CUS plan-3 C2 0.020 +CUS plan-3 H1 0.020 +CUS plan-3 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CUS ring-1 C2 YES +CUS ring-1 C7 YES +CUS ring-1 C6 YES +CUS ring-1 C5 YES +CUS ring-1 C4 YES +CUS ring-1 C3 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CUS acedrg 311 'dictionary generator' +CUS 'acedrg_database' 12 'data source' +CUS rdkit 2019.09.1 'Chemoinformatics tool' +CUS servalcat 0.4.93 'optimization tool' +CUS metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CUV.cif b/c/CUV.cif index 125bf8111..2b42a00ee 100644 --- a/c/CUV.cif +++ b/c/CUV.cif @@ -7,47 +7,28 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CUV CUV 'Fe(4)-Ni(1)-S(4) cluster, oxidized ' NON-POLYMER 10 9 . +CUV CUV "Fe(4)-Ni(1)-S(4) cluster, oxidized" NON-POLYMER 4 0 . data_comp_CUV loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CUV NI NI NI 0.000 -0.321 0.010 0.126 -CUV FE2 FE FE 0.000 -1.274 -1.738 -1.579 -CUV S3 S S2 0.000 -0.563 -3.288 -2.937 -CUV FE4 FE FE 0.000 -0.685 -2.117 -4.813 -CUV S1 S S2 0.000 1.207 -0.872 -4.623 -CUV S2 S ST 0.000 -1.851 -0.383 -4.665 -CUV HS2 H H 0.000 -2.841 -0.362 -5.401 -CUV FE3 FE FE 0.000 -0.212 0.739 -5.360 -CUV S4 S S2 0.000 -0.141 1.711 -3.336 -CUV FE1 FE FE 0.000 -2.086 0.608 -2.867 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -CUV NI n/a FE2 START -CUV FE2 NI S3 . -CUV S3 FE2 FE4 . -CUV FE4 S3 S2 . -CUV S1 FE4 . . -CUV S2 FE4 FE3 . -CUV HS2 S2 . . -CUV FE3 S2 S4 . -CUV S4 FE3 FE1 . -CUV FE1 S4 . END -CUV S1 FE3 . ADD -CUV S2 FE1 . ADD +CUV NI NI NI NI 0.00 21.755 1.512 10.959 +CUV S1 S1 S S -2.00 26.317 0.916 7.663 +CUV S2 S2 S S -2.00 23.027 1.177 5.940 +CUV S3 S3 S S -2.00 23.769 -1.752 8.104 +CUV S4 S4 S S -2.00 24.206 3.886 8.465 +CUV FE1 FE1 FE FE 0.00 22.583 2.435 7.789 +CUV FE2 FE2 FE FE 0.00 22.350 -0.401 9.365 +CUV FE3 FE3 FE FE 0.00 24.749 2.358 6.850 +CUV FE4 FE4 FE FE 0.00 24.654 -0.260 6.640 loop_ _chem_comp_bond.comp_id @@ -58,17 +39,27 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CUV S1 FE3 single 2.235 0.020 2.235 0.020 -CUV S1 FE4 single 2.235 0.020 2.235 0.020 -CUV S2 FE1 single 2.135 0.020 2.135 0.020 -CUV FE3 S2 single 2.135 0.020 2.135 0.020 -CUV S2 FE4 single 2.135 0.020 2.135 0.020 -CUV S3 FE2 single 2.235 0.020 2.235 0.020 -CUV FE4 S3 single 2.235 0.020 2.235 0.020 -CUV FE1 S4 single 2.235 0.020 2.235 0.020 -CUV S4 FE3 single 2.235 0.020 2.235 0.020 -CUV FE2 NI single 2.635 0.020 2.635 0.020 -CUV HS2 S2 single 1.338 0.010 1.171 0.208 +CUV S1 FE3 SING 2.28 0.04 2.28 0.04 +CUV S1 FE4 SING 2.28 0.04 2.28 0.04 +CUV S2 FE1 SING 2.33 0.1 2.33 0.1 +CUV S2 FE3 SING 2.27 0.04 2.27 0.04 +CUV S2 FE4 SING 2.28 0.04 2.28 0.04 +CUV S3 FE2 SING 2.33 0.1 2.33 0.1 +CUV S3 FE4 SING 2.27 0.04 2.27 0.04 +CUV S4 FE1 SING 2.33 0.1 2.33 0.1 +CUV S4 FE3 SING 2.28 0.04 2.28 0.04 +CUV FE2 NI SING 2.560 0.04 2.560 0.04 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CUV acedrg 311 'dictionary generator' +CUV 'acedrg_database' 12 'data source' +CUV rdkit 2019.09.1 'Chemoinformatics tool' +CUV metalCoord 0.1.63 'metal coordination analysis' +CUV servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -77,58 +68,10 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CUV NI FE2 S3 144.000 3.000 -CUV FE2 S3 FE4 90.250 3.000 -CUV S3 FE4 S1 90.000 3.000 -CUV S3 FE4 S2 90.000 3.000 -CUV S1 FE4 S2 90.000 3.000 -CUV FE4 S1 FE3 71.787 3.000 -CUV FE4 S2 HS2 109.500 3.000 -CUV FE4 S2 FE3 109.500 3.000 -CUV FE4 S2 FE1 109.500 3.000 -CUV HS2 S2 FE3 109.500 3.000 -CUV HS2 S2 FE1 109.500 3.000 -CUV FE3 S2 FE1 109.500 3.000 -CUV S2 FE3 S4 90.000 3.000 -CUV S2 FE3 S1 90.000 3.000 -CUV S4 FE3 S1 90.000 3.000 -CUV FE3 S4 FE1 70.969 3.000 -CUV S4 FE1 S2 90.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -CUV var_1 FE4 S3 FE2 NI 0.000 20.000 3 -CUV var_2 FE2 S3 FE4 S2 -35.449 20.000 3 -CUV var_3 S3 FE4 S1 FE3 -135.091 20.000 3 -CUV var_4 FE4 S1 FE3 S2 -1.606 20.000 3 -CUV var_5 S3 FE4 S2 FE3 127.605 20.000 3 -CUV var_6 FE4 S2 FE1 S4 0.000 20.000 3 -CUV var_7 FE4 S2 FE3 S4 -122.239 20.000 3 -CUV var_8 S2 FE3 S4 FE1 14.015 20.000 3 -CUV var_9 FE3 S4 FE1 S2 0.000 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -CUV chir_01 S2 FE1 FE3 FE4 negativ . . . . . -CUV chir_02 FE1 S4 . S2 cross1 . . . . . -CUV chir_03 FE2 . . NI cross5 . S3 . . . -CUV chir_04 FE3 S2 S4 S1 both . . . . . +CUV S4 FE1 S2 120.0 5.0 +CUV S4 FE3 S2 109.5 7.61 +CUV S4 FE3 S1 109.5 7.61 +CUV S2 FE3 S1 109.5 7.61 +CUV S1 FE4 S3 109.5 7.61 +CUV S1 FE4 S2 109.5 7.61 +CUV S3 FE4 S2 109.5 7.61 diff --git a/c/CUZ.cif b/c/CUZ.cif index d9b8ef53d..7bcf753cc 100644 --- a/c/CUZ.cif +++ b/c/CUZ.cif @@ -7,40 +7,24 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CUZ CUZ '(MU-4-SULFIDO)-TETRA-NUCLEAR COPPER ' NON-POLYMER 5 5 . +CUZ CUZ "(MU-4-SULFIDO)-TETRA-NUCLEAR COPPER ION" NON-POLYMER 1 0 . data_comp_CUZ loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CUZ CU1 CU CU 0.000 109.445 32.490 -5.787 -CUZ S1 S ST 0.000 109.822 34.742 -5.721 -CUZ CU2 CU CU 0.000 112.056 34.438 -5.106 -CUZ CU3 CU CU 0.000 110.644 34.065 -8.097 -CUZ CU4 CU CU 0.000 108.226 33.930 -7.437 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -CUZ CU1 n/a S1 START -CUZ S1 CU1 CU4 . -CUZ CU2 S1 . . -CUZ CU3 S1 . . -CUZ CU4 S1 . END -CUZ CU1 CU3 . ADD -CUZ CU1 CU4 . ADD -CUZ CU2 CU3 . ADD -CUZ CU2 CU4 . ADD -CUZ CU3 CU4 . ADD +CUZ CU1 CU1 CU CU 0.00 109.499 32.514 -6.629 +CUZ CU2 CU2 CU CU 0.00 112.062 34.391 -5.083 +CUZ CU3 CU3 CU CU 0.00 110.452 34.298 -8.030 +CUZ CU4 CU4 CU CU 0.00 108.255 33.985 -7.411 +CUZ S1 S1 S S -2.00 109.820 34.704 -5.783 loop_ _chem_comp_bond.comp_id @@ -51,66 +35,18 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CUZ CU1 CU3 single 2.750 0.020 2.750 0.020 -CUZ CU1 CU4 single 2.750 0.020 2.750 0.020 -CUZ S1 CU1 single 2.275 0.020 2.275 0.020 -CUZ CU2 CU3 single 2.750 0.020 2.750 0.020 -CUZ CU2 CU4 single 2.750 0.020 2.750 0.020 -CUZ CU2 S1 single 2.275 0.020 2.275 0.020 -CUZ CU3 CU4 single 2.750 0.020 2.750 0.020 -CUZ CU3 S1 single 2.275 0.020 2.275 0.020 -CUZ CU4 S1 single 2.275 0.020 2.275 0.020 - -loop_ -_chem_comp_angle.comp_id -_chem_comp_angle.atom_id_1 -_chem_comp_angle.atom_id_2 -_chem_comp_angle.atom_id_3 -_chem_comp_angle.value_angle -_chem_comp_angle.value_angle_esd -CUZ CU3 CU1 CU4 60.000 3.000 -CUZ S1 CU1 CU3 52.815 3.000 -CUZ S1 CU1 CU4 52.815 3.000 -CUZ CU1 S1 CU2 109.500 3.000 -CUZ CU1 S1 CU3 74.371 3.000 -CUZ CU1 S1 CU4 74.371 3.000 -CUZ CU2 S1 CU3 74.371 3.000 -CUZ CU2 S1 CU4 74.371 3.000 -CUZ CU3 S1 CU4 74.371 3.000 -CUZ S1 CU2 CU3 52.815 3.000 -CUZ S1 CU2 CU4 52.815 3.000 -CUZ CU3 CU2 CU4 60.000 3.000 -CUZ S1 CU3 CU1 52.815 3.000 -CUZ S1 CU3 CU2 52.815 3.000 -CUZ S1 CU3 CU4 52.815 3.000 -CUZ CU1 CU3 CU2 90.000 3.000 -CUZ CU1 CU3 CU4 60.000 3.000 -CUZ CU2 CU3 CU4 60.000 3.000 -CUZ S1 CU4 CU1 52.815 3.000 -CUZ S1 CU4 CU2 52.815 3.000 -CUZ S1 CU4 CU3 52.815 3.000 -CUZ CU1 CU4 CU2 90.000 3.000 -CUZ CU1 CU4 CU3 60.000 3.000 -CUZ CU2 CU4 CU3 60.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -CUZ var_1 CU1 S1 CU2 CU3 76.386 20.000 1 +CUZ CU1 S1 SING 2.37 0.2 2.37 0.2 +CUZ CU2 S1 SING 2.37 0.2 2.37 0.2 +CUZ CU3 S1 SING 2.37 0.2 2.37 0.2 +CUZ CU4 S1 SING 2.37 0.2 2.37 0.2 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -CUZ chir_01 S1 CU1 CU2 CU3 negativ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CUZ acedrg 311 'dictionary generator' +CUZ 'acedrg_database' 12 'data source' +CUZ rdkit 2019.09.1 'Chemoinformatics tool' +CUZ metalCoord 0.1.63 'metal coordination analysis' +CUZ servalcat 0.4.93 'optimization tool' diff --git a/c/CV0.cif b/c/CV0.cif new file mode 100644 index 000000000..b186bd9c5 --- /dev/null +++ b/c/CV0.cif @@ -0,0 +1,611 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +CV0 CV0 "MESOPORPHYRIN IX CONTAINING Rh" NON-POLYMER 76 42 . + +data_comp_CV0 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +CV0 RH RH RH RH 2.00 -1.606 -1.073 13.957 +CV0 O1A O1A O OC -1 -5.026 -7.057 18.708 +CV0 CGA CGA C C 0 -3.782 -7.037 18.598 +CV0 O2A O2A O O 0 -3.029 -7.946 19.006 +CV0 CBA CBA C CH2 0 -3.142 -5.828 17.923 +CV0 CAA CAA C CH2 0 -2.854 -6.010 16.435 +CV0 C2A C2A C CR5 0 -2.033 -4.899 15.830 +CV0 C1A C1A C CR5 0 -2.520 -3.716 15.307 +CV0 CHA CHA C C1 0 -3.862 -3.301 15.221 +CV0 C3A C3A C CR5 0 -0.670 -4.866 15.709 +CV0 CMA CMA C CH3 0 0.276 -5.953 16.149 +CV0 C4A C4A C CR5 0 -0.340 -3.675 15.104 +CV0 CHB CHB C C1 0 0.943 -3.200 14.766 +CV0 C1B C1B C CR5 0 1.362 -1.997 14.162 +CV0 C2B C2B C CR5 0 2.645 -1.586 13.877 +CV0 CMB CMB C CH3 0 3.925 -2.338 14.143 +CV0 C3B C3B C CR5 0 2.560 -0.352 13.292 +CV0 CAB CAB C CH2 0 3.713 0.490 12.801 +CV0 CBB CBB C CH3 0 4.022 0.259 11.327 +CV0 NB NB N NRD5 -1 0.493 -1.032 13.762 +CV0 NA NA N NRD5 1 -1.477 -2.973 14.862 +CV0 ND ND N NRD5 -1 -3.706 -1.117 14.157 +CV0 C4D C4D C CR5 0 -4.432 -2.123 14.702 +CV0 C3D C3D C CR5 0 -5.771 -1.784 14.649 +CV0 CAD CAD C CH2 0 -6.923 -2.623 15.143 +CV0 CBD CBD C CH2 0 -7.449 -3.619 14.114 +CV0 CGD CGD C C 0 -8.788 -4.255 14.474 +CV0 O1D O1D O OC -1 -8.784 -5.215 15.274 +CV0 O2D O2D O O 0 -9.820 -3.785 13.951 +CV0 NC NC N NRD5 1 -1.734 0.829 13.054 +CV0 C1C C1C C CR5 0 -0.692 1.583 12.615 +CV0 CHC CHC C C1 0 0.648 1.154 12.698 +CV0 C4B C4B C CR5 0 1.219 -0.020 13.227 +CV0 C2C C2C C CR5 0 -1.184 2.762 12.101 +CV0 CMC CMC C CH3 0 -0.394 3.898 11.500 +CV0 C3C C3C C CR5 0 -2.545 2.733 12.232 +CV0 CAC CAC C CH2 0 -3.511 3.809 11.801 +CV0 CBC CBC C CH3 0 -4.046 3.590 10.392 +CV0 C4C C4C C CR5 0 -2.874 1.526 12.823 +CV0 CHD CHD C C1 0 -4.158 1.050 13.151 +CV0 C1D C1D C CR5 0 -4.573 -0.150 13.761 +CV0 C2D C2D C CR5 0 -5.855 -0.554 14.054 +CV0 CMD CMD C CH3 0 -7.130 0.208 13.792 +CV0 H2 H2 H H 0 -3.739 -5.053 18.037 +CV0 H3 H3 H H 0 -2.297 -5.621 18.386 +CV0 H4 H4 H H 0 -2.397 -6.870 16.306 +CV0 H5 H5 H H 0 -3.709 -6.081 15.957 +CV0 H6 H6 H H 0 -4.487 -3.917 15.573 +CV0 H7 H7 H H 0 -0.059 -6.382 16.953 +CV0 H8 H8 H H 0 1.149 -5.578 16.343 +CV0 H9 H9 H H 0 0.361 -6.615 15.444 +CV0 H10 H10 H H 0 1.644 -3.802 14.966 +CV0 H11 H11 H H 0 3.771 -3.053 14.778 +CV0 H12 H12 H H 0 4.591 -1.737 14.514 +CV0 H13 H13 H H 0 4.260 -2.714 13.313 +CV0 H14 H14 H H 0 3.500 1.442 12.934 +CV0 H15 H15 H H 0 4.519 0.296 13.331 +CV0 H16 H16 H H 0 4.770 0.825 11.059 +CV0 H17 H17 H H 0 3.239 0.481 10.791 +CV0 H18 H18 H H 0 4.257 -0.676 11.186 +CV0 H19 H19 H H 0 -6.645 -3.118 15.945 +CV0 H20 H20 H H 0 -7.662 -2.041 15.425 +CV0 H21 H21 H H 0 -7.542 -3.160 13.248 +CV0 H22 H22 H H 0 -6.783 -4.336 13.998 +CV0 H24 H24 H H 0 1.275 1.751 12.319 +CV0 H25 H25 H H 0 0.547 3.803 11.709 +CV0 H26 H26 H H 0 -0.706 4.743 11.860 +CV0 H27 H27 H H 0 -0.509 3.898 10.536 +CV0 H28 H28 H H 0 -4.270 3.834 12.428 +CV0 H29 H29 H H 0 -3.072 4.689 11.843 +CV0 H30 H30 H H 0 -4.664 4.307 10.162 +CV0 H31 H31 H H 0 -4.512 2.734 10.350 +CV0 H32 H32 H H 0 -3.304 3.586 9.759 +CV0 H33 H33 H H 0 -4.862 1.638 12.921 +CV0 H34 H34 H H 0 -7.847 -0.407 13.569 +CV0 H35 H35 H H 0 -7.006 0.818 13.049 +CV0 H36 H36 H H 0 -7.375 0.713 14.584 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CV0 O1A O(CCO) +CV0 CGA C(CCHH)(O)2 +CV0 O2A O(CCO) +CV0 CBA C(CC[5a]HH)(COO)(H)2 +CV0 CAA C(C[5a]C[5a]2)(CCHH)(H)2 +CV0 C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +CV0 C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CV0 CHA C(C[5a]C[5a]N[5a])2(H) +CV0 C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +CV0 CMA C(C[5a]C[5a]2)(H)3 +CV0 C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CV0 CHB C(C[5a]C[5a]N[5a])2(H) +CV0 C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CV0 C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +CV0 CMB C(C[5a]C[5a]2)(H)3 +CV0 C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +CV0 CAB C(C[5a]C[5a]2)(CH3)(H)2 +CV0 CBB C(CC[5a]HH)(H)3 +CV0 NB N[5a](C[5a]C[5a]C)2{2|C<4>} +CV0 NA N[5a](C[5a]C[5a]C)2{2|C<4>} +CV0 ND N[5a](C[5a]C[5a]C)2{2|C<4>} +CV0 C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CV0 C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +CV0 CAD C(C[5a]C[5a]2)(CCHH)(H)2 +CV0 CBD C(CC[5a]HH)(COO)(H)2 +CV0 CGD C(CCHH)(O)2 +CV0 O1D O(CCO) +CV0 O2D O(CCO) +CV0 NC N[5a](C[5a]C[5a]C)2{2|C<4>} +CV0 C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CV0 CHC C(C[5a]C[5a]N[5a])2(H) +CV0 C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CV0 C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +CV0 CMC C(C[5a]C[5a]2)(H)3 +CV0 C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +CV0 CAC C(C[5a]C[5a]2)(CH3)(H)2 +CV0 CBC C(CC[5a]HH)(H)3 +CV0 C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CV0 CHD C(C[5a]C[5a]N[5a])2(H) +CV0 C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CV0 C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +CV0 CMD C(C[5a]C[5a]2)(H)3 +CV0 H2 H(CCCH) +CV0 H3 H(CCCH) +CV0 H4 H(CC[5a]CH) +CV0 H5 H(CC[5a]CH) +CV0 H6 H(CC[5a]2) +CV0 H7 H(CC[5a]HH) +CV0 H8 H(CC[5a]HH) +CV0 H9 H(CC[5a]HH) +CV0 H10 H(CC[5a]2) +CV0 H11 H(CC[5a]HH) +CV0 H12 H(CC[5a]HH) +CV0 H13 H(CC[5a]HH) +CV0 H14 H(CC[5a]CH) +CV0 H15 H(CC[5a]CH) +CV0 H16 H(CCHH) +CV0 H17 H(CCHH) +CV0 H18 H(CCHH) +CV0 H19 H(CC[5a]CH) +CV0 H20 H(CC[5a]CH) +CV0 H21 H(CCCH) +CV0 H22 H(CCCH) +CV0 H24 H(CC[5a]2) +CV0 H25 H(CC[5a]HH) +CV0 H26 H(CC[5a]HH) +CV0 H27 H(CC[5a]HH) +CV0 H28 H(CC[5a]CH) +CV0 H29 H(CC[5a]CH) +CV0 H30 H(CCHH) +CV0 H31 H(CCHH) +CV0 H32 H(CCHH) +CV0 H33 H(CC[5a]2) +CV0 H34 H(CC[5a]HH) +CV0 H35 H(CC[5a]HH) +CV0 H36 H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +CV0 NC RH SINGLE n 2.11 0.02 2.11 0.02 +CV0 NB RH SINGLE n 2.11 0.02 2.11 0.02 +CV0 RH ND SINGLE n 2.11 0.02 2.11 0.02 +CV0 RH NA SINGLE n 2.11 0.02 2.11 0.02 +CV0 CAC CBC SINGLE n 1.522 0.0170 1.522 0.0170 +CV0 C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +CV0 CAB CBB SINGLE n 1.522 0.0170 1.522 0.0170 +CV0 C3C CAC SINGLE n 1.502 0.0103 1.502 0.0103 +CV0 C2C C3C DOUBLE y 1.361 0.0149 1.361 0.0149 +CV0 C1C C2C SINGLE y 1.361 0.0165 1.361 0.0165 +CV0 C3C C4C SINGLE y 1.374 0.0147 1.374 0.0147 +CV0 C1C CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +CV0 NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +CV0 CHC C4B SINGLE n 1.393 0.0200 1.393 0.0200 +CV0 C3B CAB SINGLE n 1.502 0.0103 1.502 0.0103 +CV0 NC C4C DOUBLE y 1.350 0.0200 1.350 0.0200 +CV0 C4C CHD SINGLE n 1.393 0.0200 1.393 0.0200 +CV0 CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +CV0 C3B C4B DOUBLE y 1.374 0.0147 1.374 0.0147 +CV0 NB C4B SINGLE y 1.350 0.0200 1.350 0.0200 +CV0 C2B C3B SINGLE y 1.361 0.0149 1.361 0.0149 +CV0 CGD O2D DOUBLE n 1.249 0.0161 1.249 0.0161 +CV0 C1B NB SINGLE y 1.350 0.0200 1.350 0.0200 +CV0 C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +CV0 ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +CV0 C1B C2B DOUBLE y 1.361 0.0165 1.361 0.0165 +CV0 C2B CMB SINGLE n 1.501 0.0106 1.501 0.0106 +CV0 C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +CV0 CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +CV0 CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +CV0 CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 +CV0 C3D C2D DOUBLE y 1.361 0.0149 1.361 0.0149 +CV0 ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +CV0 CGD O1D SINGLE n 1.249 0.0161 1.249 0.0161 +CV0 C4D C3D SINGLE y 1.374 0.0147 1.374 0.0147 +CV0 C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +CV0 CHA C4D DOUBLE n 1.393 0.0200 1.393 0.0200 +CV0 C4A CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +CV0 C4A NA SINGLE y 1.350 0.0200 1.350 0.0200 +CV0 C1A NA DOUBLE y 1.350 0.0200 1.350 0.0200 +CV0 C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +CV0 C1A CHA SINGLE n 1.393 0.0200 1.393 0.0200 +CV0 C2A C1A SINGLE y 1.374 0.0147 1.374 0.0147 +CV0 C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +CV0 C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +CV0 CAA C2A SINGLE n 1.502 0.0100 1.502 0.0100 +CV0 CBA CAA SINGLE n 1.526 0.0100 1.526 0.0100 +CV0 CGA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +CV0 CGA O2A DOUBLE n 1.249 0.0161 1.249 0.0161 +CV0 O1A CGA SINGLE n 1.249 0.0161 1.249 0.0161 +CV0 CBA H2 SINGLE n 1.092 0.0100 0.985 0.0125 +CV0 CBA H3 SINGLE n 1.092 0.0100 0.985 0.0125 +CV0 CAA H4 SINGLE n 1.092 0.0100 0.983 0.0149 +CV0 CAA H5 SINGLE n 1.092 0.0100 0.983 0.0149 +CV0 CHA H6 SINGLE n 1.085 0.0150 0.948 0.0107 +CV0 CMA H7 SINGLE n 1.092 0.0100 0.971 0.0135 +CV0 CMA H8 SINGLE n 1.092 0.0100 0.971 0.0135 +CV0 CMA H9 SINGLE n 1.092 0.0100 0.971 0.0135 +CV0 CHB H10 SINGLE n 1.085 0.0150 0.948 0.0107 +CV0 CMB H11 SINGLE n 1.092 0.0100 0.971 0.0135 +CV0 CMB H12 SINGLE n 1.092 0.0100 0.971 0.0135 +CV0 CMB H13 SINGLE n 1.092 0.0100 0.971 0.0135 +CV0 CAB H14 SINGLE n 1.092 0.0100 0.985 0.0107 +CV0 CAB H15 SINGLE n 1.092 0.0100 0.985 0.0107 +CV0 CBB H16 SINGLE n 1.092 0.0100 0.975 0.0134 +CV0 CBB H17 SINGLE n 1.092 0.0100 0.975 0.0134 +CV0 CBB H18 SINGLE n 1.092 0.0100 0.975 0.0134 +CV0 CAD H19 SINGLE n 1.092 0.0100 0.983 0.0149 +CV0 CAD H20 SINGLE n 1.092 0.0100 0.983 0.0149 +CV0 CBD H21 SINGLE n 1.092 0.0100 0.985 0.0125 +CV0 CBD H22 SINGLE n 1.092 0.0100 0.985 0.0125 +CV0 CHC H24 SINGLE n 1.085 0.0150 0.948 0.0107 +CV0 CMC H25 SINGLE n 1.092 0.0100 0.971 0.0135 +CV0 CMC H26 SINGLE n 1.092 0.0100 0.971 0.0135 +CV0 CMC H27 SINGLE n 1.092 0.0100 0.971 0.0135 +CV0 CAC H28 SINGLE n 1.092 0.0100 0.985 0.0107 +CV0 CAC H29 SINGLE n 1.092 0.0100 0.985 0.0107 +CV0 CBC H30 SINGLE n 1.092 0.0100 0.975 0.0134 +CV0 CBC H31 SINGLE n 1.092 0.0100 0.975 0.0134 +CV0 CBC H32 SINGLE n 1.092 0.0100 0.975 0.0134 +CV0 CHD H33 SINGLE n 1.085 0.0150 0.948 0.0107 +CV0 CMD H34 SINGLE n 1.092 0.0100 0.971 0.0135 +CV0 CMD H35 SINGLE n 1.092 0.0100 0.971 0.0135 +CV0 CMD H36 SINGLE n 1.092 0.0100 0.971 0.0135 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +CV0 RH NC C1C 127.3755 5.0 +CV0 RH NC C4C 127.3755 5.0 +CV0 RH NB C4B 127.3755 5.0 +CV0 RH NB C1B 127.3755 5.0 +CV0 RH ND C1D 127.3755 5.0 +CV0 RH ND C4D 127.3755 5.0 +CV0 RH NA C4A 127.3755 5.0 +CV0 RH NA C1A 127.3755 5.0 +CV0 CBA CGA O2A 117.968 3.00 +CV0 CBA CGA O1A 117.968 3.00 +CV0 O2A CGA O1A 124.063 1.82 +CV0 CAA CBA CGA 114.716 3.00 +CV0 CAA CBA H2 108.790 1.50 +CV0 CAA CBA H3 108.790 1.50 +CV0 CGA CBA H2 108.586 1.50 +CV0 CGA CBA H3 108.586 1.50 +CV0 H2 CBA H3 107.505 1.50 +CV0 C2A CAA CBA 113.932 3.00 +CV0 C2A CAA H4 109.001 1.50 +CV0 C2A CAA H5 109.001 1.50 +CV0 CBA CAA H4 108.631 1.50 +CV0 CBA CAA H5 108.631 1.50 +CV0 H4 CAA H5 107.419 2.31 +CV0 C1A C2A C3A 108.632 3.00 +CV0 C1A C2A CAA 125.377 3.00 +CV0 C3A C2A CAA 125.990 1.50 +CV0 NA C1A CHA 122.751 3.00 +CV0 NA C1A C2A 108.743 1.50 +CV0 CHA C1A C2A 128.506 3.00 +CV0 C4D CHA C1A 124.237 3.00 +CV0 C4D CHA H6 117.882 3.00 +CV0 C1A CHA H6 117.882 3.00 +CV0 C4A C3A C2A 108.632 3.00 +CV0 C4A C3A CMA 126.624 1.50 +CV0 C2A C3A CMA 124.744 3.00 +CV0 C3A CMA H7 109.572 1.50 +CV0 C3A CMA H8 109.572 1.50 +CV0 C3A CMA H9 109.572 1.50 +CV0 H7 CMA H8 109.322 1.87 +CV0 H7 CMA H9 109.322 1.87 +CV0 H8 CMA H9 109.322 1.87 +CV0 CHB C4A NA 122.751 3.00 +CV0 CHB C4A C3A 128.506 3.00 +CV0 NA C4A C3A 108.743 1.50 +CV0 C1B CHB C4A 124.237 3.00 +CV0 C1B CHB H10 117.882 3.00 +CV0 C4A CHB H10 117.882 3.00 +CV0 NB C1B C2B 108.743 1.50 +CV0 NB C1B CHB 122.751 3.00 +CV0 C2B C1B CHB 128.506 3.00 +CV0 C3B C2B C1B 108.632 3.00 +CV0 C3B C2B CMB 124.744 3.00 +CV0 C1B C2B CMB 126.624 1.50 +CV0 C2B CMB H11 109.572 1.50 +CV0 C2B CMB H12 109.572 1.50 +CV0 C2B CMB H13 109.572 1.50 +CV0 H11 CMB H12 109.322 1.87 +CV0 H11 CMB H13 109.322 1.87 +CV0 H12 CMB H13 109.322 1.87 +CV0 CAB C3B C4B 125.476 3.00 +CV0 CAB C3B C2B 125.891 1.50 +CV0 C4B C3B C2B 108.632 3.00 +CV0 CBB CAB C3B 112.705 1.50 +CV0 CBB CAB H14 108.996 1.50 +CV0 CBB CAB H15 108.996 1.50 +CV0 C3B CAB H14 109.068 1.50 +CV0 C3B CAB H15 109.068 1.50 +CV0 H14 CAB H15 107.849 1.50 +CV0 CAB CBB H16 109.532 1.50 +CV0 CAB CBB H17 109.532 1.50 +CV0 CAB CBB H18 109.532 1.50 +CV0 H16 CBB H17 109.323 2.47 +CV0 H16 CBB H18 109.323 2.47 +CV0 H17 CBB H18 109.323 2.47 +CV0 C4B NB C1B 105.249 3.00 +CV0 C4A NA C1A 105.249 3.00 +CV0 C1D ND C4D 105.249 3.00 +CV0 ND C4D C3D 108.743 1.50 +CV0 ND C4D CHA 122.751 3.00 +CV0 C3D C4D CHA 128.506 3.00 +CV0 C2D C3D C4D 108.632 3.00 +CV0 C2D C3D CAD 125.990 1.50 +CV0 C4D C3D CAD 125.377 3.00 +CV0 CBD CAD C3D 113.932 3.00 +CV0 CBD CAD H19 108.631 1.50 +CV0 CBD CAD H20 108.631 1.50 +CV0 C3D CAD H19 109.001 1.50 +CV0 C3D CAD H20 109.001 1.50 +CV0 H19 CAD H20 107.419 2.31 +CV0 CGD CBD CAD 114.716 3.00 +CV0 CGD CBD H21 108.586 1.50 +CV0 CGD CBD H22 108.586 1.50 +CV0 CAD CBD H21 108.790 1.50 +CV0 CAD CBD H22 108.790 1.50 +CV0 H21 CBD H22 107.505 1.50 +CV0 O2D CGD CBD 117.968 3.00 +CV0 O2D CGD O1D 124.063 1.82 +CV0 CBD CGD O1D 117.968 3.00 +CV0 C1C NC C4C 105.249 3.00 +CV0 C2C C1C CHC 128.506 3.00 +CV0 C2C C1C NC 108.743 1.50 +CV0 CHC C1C NC 122.751 3.00 +CV0 C1C CHC C4B 124.237 3.00 +CV0 C1C CHC H24 117.882 3.00 +CV0 C4B CHC H24 117.882 3.00 +CV0 CHC C4B C3B 128.506 3.00 +CV0 CHC C4B NB 122.751 3.00 +CV0 C3B C4B NB 108.743 1.50 +CV0 CMC C2C C3C 124.744 3.00 +CV0 CMC C2C C1C 126.624 1.50 +CV0 C3C C2C C1C 108.632 3.00 +CV0 C2C CMC H25 109.572 1.50 +CV0 C2C CMC H26 109.572 1.50 +CV0 C2C CMC H27 109.572 1.50 +CV0 H25 CMC H26 109.322 1.87 +CV0 H25 CMC H27 109.322 1.87 +CV0 H26 CMC H27 109.322 1.87 +CV0 CAC C3C C2C 125.891 1.50 +CV0 CAC C3C C4C 125.476 3.00 +CV0 C2C C3C C4C 108.632 3.00 +CV0 CBC CAC C3C 112.705 1.50 +CV0 CBC CAC H28 108.996 1.50 +CV0 CBC CAC H29 108.996 1.50 +CV0 C3C CAC H28 109.068 1.50 +CV0 C3C CAC H29 109.068 1.50 +CV0 H28 CAC H29 107.849 1.50 +CV0 CAC CBC H30 109.532 1.50 +CV0 CAC CBC H31 109.532 1.50 +CV0 CAC CBC H32 109.532 1.50 +CV0 H30 CBC H31 109.323 2.47 +CV0 H30 CBC H32 109.323 2.47 +CV0 H31 CBC H32 109.323 2.47 +CV0 C3C C4C NC 108.743 1.50 +CV0 C3C C4C CHD 128.506 3.00 +CV0 NC C4C CHD 122.751 3.00 +CV0 C4C CHD C1D 124.237 3.00 +CV0 C4C CHD H33 117.882 3.00 +CV0 C1D CHD H33 117.882 3.00 +CV0 CHD C1D C2D 128.506 3.00 +CV0 CHD C1D ND 122.751 3.00 +CV0 C2D C1D ND 108.743 1.50 +CV0 C1D C2D CMD 126.624 1.50 +CV0 C1D C2D C3D 108.632 3.00 +CV0 CMD C2D C3D 124.744 3.00 +CV0 C2D CMD H34 109.572 1.50 +CV0 C2D CMD H35 109.572 1.50 +CV0 C2D CMD H36 109.572 1.50 +CV0 H34 CMD H35 109.322 1.87 +CV0 H34 CMD H36 109.322 1.87 +CV0 H35 CMD H36 109.322 1.87 +CV0 ND RH NB 180.0 5.0 +CV0 ND RH NA 90.0 5.0 +CV0 ND RH NC 90.0 5.0 +CV0 NB RH NA 90.0 5.0 +CV0 NB RH NC 90.0 5.0 +CV0 NA RH NC 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +CV0 sp2_sp2_1 NA C4A CHB C1B 0.000 5.0 2 +CV0 const_0 CHB C4A NA C1A 180.000 0.0 1 +CV0 sp2_sp2_2 NB C1B CHB C4A 0.000 5.0 2 +CV0 const_1 CHB C1B C2B CMB 0.000 0.0 1 +CV0 const_2 CHB C1B NB C4B 180.000 0.0 1 +CV0 sp2_sp3_1 C3B C2B CMB H11 150.000 20.0 6 +CV0 const_3 CMB C2B C3B CAB 0.000 0.0 1 +CV0 sp2_sp3_2 C4B C3B CAB CBB -90.000 20.0 6 +CV0 const_4 CAB C3B C4B CHC 0.000 0.0 1 +CV0 sp3_sp3_1 C3B CAB CBB H16 180.000 10.0 3 +CV0 const_5 CHC C4B NB C1B 180.000 0.0 1 +CV0 sp2_sp3_3 O2A CGA CBA CAA 120.000 20.0 6 +CV0 const_6 CHA C4D ND C1D 180.000 0.0 1 +CV0 const_7 CHD C1D ND C4D 180.000 0.0 1 +CV0 const_8 CAD C3D C4D CHA 0.000 0.0 1 +CV0 sp2_sp3_4 C2D C3D CAD CBD -90.000 20.0 6 +CV0 const_9 CMD C2D C3D CAD 0.000 0.0 1 +CV0 sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +CV0 sp2_sp3_5 O2D CGD CBD CAD 120.000 20.0 6 +CV0 const_10 CHC C1C NC C4C 180.000 0.0 1 +CV0 const_11 CHD C4C NC C1C 180.000 0.0 1 +CV0 sp2_sp2_3 C2C C1C CHC C4B 180.000 5.0 2 +CV0 const_12 CHC C1C C2C CMC 0.000 0.0 1 +CV0 sp2_sp2_4 C3B C4B CHC C1C 180.000 5.0 2 +CV0 sp2_sp3_6 C3C C2C CMC H25 150.000 20.0 6 +CV0 const_13 CMC C2C C3C CAC 0.000 0.0 1 +CV0 sp2_sp3_7 C2C C3C CAC CBC -90.000 20.0 6 +CV0 const_14 CAC C3C C4C CHD 0.000 0.0 1 +CV0 sp3_sp3_3 C3C CAC CBC H30 180.000 10.0 3 +CV0 sp2_sp2_5 C3C C4C CHD C1D 180.000 5.0 2 +CV0 sp2_sp2_6 C2D C1D CHD C4C 180.000 5.0 2 +CV0 const_15 CHD C1D C2D CMD 0.000 0.0 1 +CV0 sp3_sp3_4 C2A CAA CBA CGA 180.000 10.0 3 +CV0 sp2_sp3_8 C1D C2D CMD H34 150.000 20.0 6 +CV0 sp2_sp3_9 C1A C2A CAA CBA -90.000 20.0 6 +CV0 const_16 CHA C1A C2A CAA 0.000 0.0 1 +CV0 const_17 CAA C2A C3A CMA 0.000 0.0 1 +CV0 const_18 CHA C1A NA C4A 180.000 0.0 1 +CV0 sp2_sp2_7 NA C1A CHA C4D 0.000 5.0 2 +CV0 sp2_sp2_8 ND C4D CHA C1A 0.000 5.0 2 +CV0 const_19 CMA C3A C4A CHB 0.000 0.0 1 +CV0 sp2_sp3_10 C4A C3A CMA H7 150.000 20.0 6 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +CV0 plan-11 RH 0.060 +CV0 plan-11 NC 0.060 +CV0 plan-11 C1C 0.060 +CV0 plan-11 C4C 0.060 +CV0 plan-12 RH 0.060 +CV0 plan-12 NB 0.060 +CV0 plan-12 C4B 0.060 +CV0 plan-12 C1B 0.060 +CV0 plan-13 RH 0.060 +CV0 plan-13 ND 0.060 +CV0 plan-13 C1D 0.060 +CV0 plan-13 C4D 0.060 +CV0 plan-14 RH 0.060 +CV0 plan-14 NA 0.060 +CV0 plan-14 C4A 0.060 +CV0 plan-14 C1A 0.060 +CV0 plan-1 C1A 0.020 +CV0 plan-1 C2A 0.020 +CV0 plan-1 C3A 0.020 +CV0 plan-1 C4A 0.020 +CV0 plan-1 CAA 0.020 +CV0 plan-1 CHA 0.020 +CV0 plan-1 CHB 0.020 +CV0 plan-1 CMA 0.020 +CV0 plan-1 NA 0.020 +CV0 plan-2 C1B 0.020 +CV0 plan-2 C2B 0.020 +CV0 plan-2 C3B 0.020 +CV0 plan-2 C4B 0.020 +CV0 plan-2 CAB 0.020 +CV0 plan-2 CHB 0.020 +CV0 plan-2 CHC 0.020 +CV0 plan-2 CMB 0.020 +CV0 plan-2 NB 0.020 +CV0 plan-3 C1D 0.020 +CV0 plan-3 C2D 0.020 +CV0 plan-3 C3D 0.020 +CV0 plan-3 C4D 0.020 +CV0 plan-3 CAD 0.020 +CV0 plan-3 CHA 0.020 +CV0 plan-3 CHD 0.020 +CV0 plan-3 CMD 0.020 +CV0 plan-3 ND 0.020 +CV0 plan-4 C1C 0.020 +CV0 plan-4 C2C 0.020 +CV0 plan-4 C3C 0.020 +CV0 plan-4 C4C 0.020 +CV0 plan-4 CAC 0.020 +CV0 plan-4 CHC 0.020 +CV0 plan-4 CHD 0.020 +CV0 plan-4 CMC 0.020 +CV0 plan-4 NC 0.020 +CV0 plan-5 CBA 0.020 +CV0 plan-5 CGA 0.020 +CV0 plan-5 O1A 0.020 +CV0 plan-5 O2A 0.020 +CV0 plan-6 C1A 0.020 +CV0 plan-6 C4D 0.020 +CV0 plan-6 CHA 0.020 +CV0 plan-6 H6 0.020 +CV0 plan-7 C1B 0.020 +CV0 plan-7 C4A 0.020 +CV0 plan-7 CHB 0.020 +CV0 plan-7 H10 0.020 +CV0 plan-8 CBD 0.020 +CV0 plan-8 CGD 0.020 +CV0 plan-8 O1D 0.020 +CV0 plan-8 O2D 0.020 +CV0 plan-9 C1C 0.020 +CV0 plan-9 C4B 0.020 +CV0 plan-9 CHC 0.020 +CV0 plan-9 H24 0.020 +CV0 plan-10 C1D 0.020 +CV0 plan-10 C4C 0.020 +CV0 plan-10 CHD 0.020 +CV0 plan-10 H33 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CV0 ring-1 C2A YES +CV0 ring-1 C1A YES +CV0 ring-1 C3A YES +CV0 ring-1 C4A YES +CV0 ring-1 NA YES +CV0 ring-2 C1B YES +CV0 ring-2 C2B YES +CV0 ring-2 C3B YES +CV0 ring-2 NB YES +CV0 ring-2 C4B YES +CV0 ring-3 ND YES +CV0 ring-3 C4D YES +CV0 ring-3 C3D YES +CV0 ring-3 C1D YES +CV0 ring-3 C2D YES +CV0 ring-4 NC YES +CV0 ring-4 C1C YES +CV0 ring-4 C2C YES +CV0 ring-4 C3C YES +CV0 ring-4 C4C YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CV0 acedrg 311 'dictionary generator' +CV0 'acedrg_database' 12 'data source' +CV0 rdkit 2019.09.1 'Chemoinformatics tool' +CV0 servalcat 0.4.93 'optimization tool' +CV0 metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CVC.cif b/c/CVC.cif new file mode 100644 index 000000000..fccecb2f3 --- /dev/null +++ b/c/CVC.cif @@ -0,0 +1,312 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +CVC CVC . NON-POLYMER 35 23 . + +data_comp_CVC +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +CVC V V V V 4.00 104.012 17.100 3.878 +CVC O01 O01 O O 0 102.156 18.037 -0.194 +CVC C02 C02 C CR6 0 99.780 15.896 -1.562 +CVC P P P P 0 103.125 10.940 0.720 +CVC "C5'" C5' C CH2 0 104.851 12.697 1.820 +CVC "O5'" O5' O O2 0 104.241 12.115 0.644 +CVC "C4'" C4' C CH1 0 104.720 14.203 1.800 +CVC "O4'" O4' O O2 0 103.950 14.630 0.648 +CVC "C3'" C3' C CH1 0 104.046 14.885 3.029 +CVC "O3'" O3' O OC -1 104.924 15.764 3.691 +CVC "C2'" C2' C CH1 0 102.837 15.599 2.459 +CVC "O2'" O2' O OC -1 102.631 16.875 3.049 +CVC "C1'" C1' C CH1 0 103.148 15.750 0.974 +CVC C01 C01 C CR16 0 100.184 14.645 -1.023 +CVC N01 N01 N NRD6 0 100.452 17.020 -1.274 +CVC O1V O1V O O -1 104.801 18.399 3.290 +CVC N02 N02 N NH2 0 98.725 15.989 -2.366 +CVC O02 O02 O OP -1 101.958 11.502 1.520 +CVC O2V O2V O O -1 103.677 17.325 5.458 +CVC N9 N9 N NR6 0 101.956 15.775 0.081 +CVC OP1 OP1 O OP -1 103.794 9.758 1.407 +CVC OP2 OP2 O O 0 102.749 10.639 -0.723 +CVC C4 C4 C CR6 0 101.537 16.998 -0.461 +CVC C8 C8 C CR16 0 101.259 14.627 -0.221 +CVC H1 H1 H H 0 105.812 12.456 1.844 +CVC H2 H2 H H 0 104.423 12.327 2.636 +CVC H3 H3 H H 0 105.632 14.573 1.709 +CVC H4 H4 H H 0 103.778 14.264 3.736 +CVC H5 H5 H H 0 102.018 15.079 2.597 +CVC H6 H6 H H 0 103.682 16.568 0.842 +CVC H7 H7 H H 0 99.715 13.853 -1.223 +CVC H8 H8 H H 0 104.226 18.976 2.995 +CVC H9 H9 H H 0 98.489 16.768 -2.691 +CVC H10 H10 H H 0 98.259 15.275 -2.576 +CVC H12 H12 H H 0 102.824 17.253 5.585 +CVC H14 H14 H H 0 101.545 13.815 0.151 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CVC O01 O(C[6a]N[6a]2) +CVC C02 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHH){1|H<1>,1|N<3>,1|O<1>} +CVC P P(OC)(O)3 +CVC "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +CVC "O5'" O(CC[5]HH)(PO3) +CVC "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<1>,2|H<1>} +CVC "O4'" O[5](C[5]N[6a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<1>} +CVC "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)(O){1|H<1>,1|N<3>} +CVC "O3'" O(C[5]C[5]2H) +CVC "C2'" C[5](C[5]N[6a]O[5]H)(C[5]C[5]HO)(H)(O){1|C<4>,1|H<1>,2|C<3>} +CVC "O2'" O(C[5]C[5]2H) +CVC "C1'" C[5](N[6a]C[6a]2)(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|N<2>,2|O<1>,3|H<1>} +CVC C01 C[6a](C[6a]N[6a]H)(C[6a]N[6a]N)(H){1|C<3>,1|C<4>} +CVC N01 N[6a](C[6a]C[6a]N)(C[6a]N[6a]O){1|C<3>,1|C<4>,1|H<1>} +CVC O1V O(H) +CVC N02 N(C[6a]C[6a]N[6a])(H)2 +CVC O02 O(PO3) +CVC O2V O(H) +CVC N9 N[6a](C[5]C[5]O[5]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,1|O<1>,2|C<4>,2|H<1>} +CVC OP1 O(PO3) +CVC OP2 O(PO3) +CVC C4 C[6a](N[6a]C[6a]C[5])(N[6a]C[6a])(O){1|C<3>,1|C<4>,1|N<3>,1|O<2>,2|H<1>} +CVC C8 C[6a](N[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,1|O<2>} +CVC H1 H(CC[5]HO) +CVC H2 H(CC[5]HO) +CVC H3 H(C[5]C[5]O[5]C) +CVC H4 H(C[5]C[5]2O) +CVC H5 H(C[5]C[5]2O) +CVC H6 H(C[5]N[6a]C[5]O[5]) +CVC H7 H(C[6a]C[6a]2) +CVC H8 H(O) +CVC H9 H(NC[6a]H) +CVC H10 H(NC[6a]H) +CVC H12 H(O) +CVC H14 H(C[6a]C[6a]N[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +CVC "O2'" V SINGLE n 1.63 0.04 1.63 0.04 +CVC O1V V SINGLE n 1.63 0.04 1.63 0.04 +CVC "O3'" V SINGLE n 1.63 0.04 1.63 0.04 +CVC V O2V SINGLE n 1.63 0.04 1.63 0.04 +CVC C02 N02 SINGLE n 1.326 0.0110 1.326 0.0110 +CVC C02 N01 DOUBLE y 1.341 0.0104 1.341 0.0104 +CVC C02 C01 SINGLE y 1.422 0.0101 1.422 0.0101 +CVC N01 C4 SINGLE y 1.355 0.0100 1.355 0.0100 +CVC P OP2 DOUBLE n 1.521 0.0200 1.521 0.0200 +CVC C01 C8 DOUBLE y 1.342 0.0100 1.342 0.0100 +CVC O01 C4 DOUBLE n 1.238 0.0116 1.238 0.0116 +CVC N9 C4 SINGLE y 1.397 0.0100 1.397 0.0100 +CVC N9 C8 SINGLE y 1.371 0.0100 1.371 0.0100 +CVC "C1'" N9 SINGLE n 1.473 0.0131 1.473 0.0131 +CVC P "O5'" SINGLE n 1.621 0.0100 1.621 0.0100 +CVC "C5'" "O5'" SINGLE n 1.444 0.0118 1.444 0.0118 +CVC "O4'" "C1'" SINGLE n 1.415 0.0100 1.415 0.0100 +CVC "C4'" "O4'" SINGLE n 1.447 0.0100 1.447 0.0100 +CVC P OP1 SINGLE n 1.521 0.0200 1.521 0.0200 +CVC P O02 SINGLE n 1.521 0.0200 1.521 0.0200 +CVC "C2'" "C1'" SINGLE n 1.524 0.0134 1.524 0.0134 +CVC "C5'" "C4'" SINGLE n 1.504 0.0100 1.504 0.0100 +CVC "C4'" "C3'" SINGLE n 1.532 0.0200 1.532 0.0200 +CVC "C2'" "O2'" SINGLE n 1.422 0.0198 1.422 0.0198 +CVC "C3'" "C2'" SINGLE n 1.513 0.0200 1.513 0.0200 +CVC "C3'" "O3'" SINGLE n 1.408 0.0188 1.408 0.0188 +CVC "C5'" H1 SINGLE n 1.092 0.0100 0.991 0.0200 +CVC "C5'" H2 SINGLE n 1.092 0.0100 0.991 0.0200 +CVC "C4'" H3 SINGLE n 1.092 0.0100 0.988 0.0185 +CVC "C3'" H4 SINGLE n 1.092 0.0100 0.978 0.0200 +CVC "C2'" H5 SINGLE n 1.092 0.0100 0.980 0.0173 +CVC "C1'" H6 SINGLE n 1.092 0.0100 0.986 0.0125 +CVC C01 H7 SINGLE n 1.085 0.0150 0.942 0.0165 +CVC O1V H8 SINGLE n 0.972 0.0180 0.866 0.0200 +CVC N02 H9 SINGLE n 1.013 0.0120 0.875 0.0200 +CVC N02 H10 SINGLE n 1.013 0.0120 0.875 0.0200 +CVC O2V H12 SINGLE n 0.972 0.0180 0.866 0.0200 +CVC C8 H14 SINGLE n 1.085 0.0150 0.938 0.0143 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +CVC V "O2'" "C2'" 109.47 5.0 +CVC V O1V H8 109.47 5.0 +CVC V "O3'" "C3'" 109.47 5.0 +CVC V O2V H12 109.47 5.0 +CVC N02 C02 N01 117.915 1.50 +CVC N02 C02 C01 120.770 1.50 +CVC N01 C02 C01 121.314 1.50 +CVC OP2 P "O5'" 105.989 3.00 +CVC OP2 P OP1 112.951 3.00 +CVC OP2 P O02 112.951 3.00 +CVC "O5'" P OP1 105.989 3.00 +CVC "O5'" P O02 105.989 3.00 +CVC OP1 P O02 112.951 3.00 +CVC "O5'" "C5'" "C4'" 109.454 1.61 +CVC "O5'" "C5'" H1 109.882 1.50 +CVC "O5'" "C5'" H2 109.882 1.50 +CVC "C4'" "C5'" H1 109.589 1.50 +CVC "C4'" "C5'" H2 109.589 1.50 +CVC H1 "C5'" H2 108.471 1.50 +CVC P "O5'" "C5'" 120.200 3.00 +CVC "O4'" "C4'" "C5'" 110.351 1.93 +CVC "O4'" "C4'" "C3'" 103.894 3.00 +CVC "O4'" "C4'" H3 108.778 1.50 +CVC "C5'" "C4'" "C3'" 114.720 3.00 +CVC "C5'" "C4'" H3 108.351 1.59 +CVC "C3'" "C4'" H3 108.724 1.50 +CVC "C1'" "O4'" "C4'" 109.821 1.50 +CVC "C4'" "C3'" "C2'" 103.037 1.50 +CVC "C4'" "C3'" "O3'" 111.404 2.24 +CVC "C4'" "C3'" H4 112.803 3.00 +CVC "C2'" "C3'" "O3'" 114.793 3.00 +CVC "C2'" "C3'" H4 112.221 3.00 +CVC "O3'" "C3'" H4 104.869 3.00 +CVC "C1'" "C2'" "O2'" 110.739 3.00 +CVC "C1'" "C2'" "C3'" 103.028 3.00 +CVC "C1'" "C2'" H5 111.026 1.50 +CVC "O2'" "C2'" "C3'" 114.793 3.00 +CVC "O2'" "C2'" H5 108.146 3.00 +CVC "C3'" "C2'" H5 112.221 3.00 +CVC N9 "C1'" "O4'" 108.138 1.50 +CVC N9 "C1'" "C2'" 114.040 1.79 +CVC N9 "C1'" H6 109.374 1.50 +CVC "O4'" "C1'" "C2'" 106.024 1.54 +CVC "O4'" "C1'" H6 109.439 1.50 +CVC "C2'" "C1'" H6 109.650 2.07 +CVC C02 C01 C8 117.770 1.50 +CVC C02 C01 H7 121.221 1.50 +CVC C8 C01 H7 121.009 1.50 +CVC C02 N01 C4 120.397 1.50 +CVC C02 N02 H9 119.693 3.00 +CVC C02 N02 H10 119.693 3.00 +CVC H9 N02 H10 120.613 3.00 +CVC C4 N9 C8 120.608 1.50 +CVC C4 N9 "C1'" 118.289 3.00 +CVC C8 N9 "C1'" 121.103 2.33 +CVC N01 C4 O01 122.293 1.50 +CVC N01 C4 N9 118.792 1.50 +CVC O01 C4 N9 118.915 2.14 +CVC C01 C8 N9 121.118 1.50 +CVC C01 C8 H14 120.471 3.00 +CVC N9 C8 H14 118.411 1.84 +CVC "O2'" V O1V 109.44 2.65 +CVC "O2'" V "O3'" 109.44 2.65 +CVC "O2'" V O2V 109.44 2.65 +CVC O1V V "O3'" 109.44 2.65 +CVC O1V V O2V 109.44 2.65 +CVC "O3'" V O2V 109.44 2.65 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +CVC sp2_sp3_1 C4 N9 "C1'" "O4'" 150.000 20.0 6 +CVC const_0 C02 C01 C8 N9 0.000 0.0 1 +CVC const_1 O01 C4 N01 C02 180.000 0.0 1 +CVC const_2 O01 C4 N9 C8 180.000 0.0 1 +CVC const_3 C01 C8 N9 C4 0.000 0.0 1 +CVC const_4 C8 C01 C02 N02 180.000 0.0 1 +CVC const_5 N02 C02 N01 C4 180.000 0.0 1 +CVC sp2_sp2_1 N01 C02 N02 H9 0.000 5.0 2 +CVC sp3_sp3_1 "C5'" "O5'" P OP2 60.000 10.0 3 +CVC sp3_sp3_2 "C4'" "C5'" "O5'" P 180.000 10.0 3 +CVC sp3_sp3_3 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 +CVC sp3_sp3_4 "C5'" "C4'" "O4'" "C1'" -60.000 10.0 3 +CVC sp3_sp3_5 "O3'" "C3'" "C4'" "C5'" 180.000 10.0 3 +CVC sp3_sp3_6 N9 "C1'" "O4'" "C4'" 180.000 10.0 3 +CVC sp3_sp3_7 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +CVC sp3_sp3_8 N9 "C1'" "C2'" "O2'" 60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +CVC chir_1 P "O5'" OP1 O02 both +CVC chir_2 "C4'" "O4'" "C3'" "C5'" negative +CVC chir_3 "C3'" "O3'" "C4'" "C2'" positive +CVC chir_4 "C2'" "O2'" "C1'" "C3'" negative +CVC chir_5 "C1'" "O4'" N9 "C2'" negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +CVC plan-1 C01 0.020 +CVC plan-1 C02 0.020 +CVC plan-1 "C1'" 0.020 +CVC plan-1 C4 0.020 +CVC plan-1 C8 0.020 +CVC plan-1 H14 0.020 +CVC plan-1 H7 0.020 +CVC plan-1 N01 0.020 +CVC plan-1 N02 0.020 +CVC plan-1 N9 0.020 +CVC plan-1 O01 0.020 +CVC plan-2 C02 0.020 +CVC plan-2 H10 0.020 +CVC plan-2 H9 0.020 +CVC plan-2 N02 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CVC ring-1 C4' NO +CVC ring-1 O4' NO +CVC ring-1 C3' NO +CVC ring-1 C2' NO +CVC ring-1 C1' NO +CVC ring-2 C02 YES +CVC ring-2 C01 YES +CVC ring-2 N01 YES +CVC ring-2 N9 YES +CVC ring-2 C4 YES +CVC ring-2 C8 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CVC acedrg 311 'dictionary generator' +CVC 'acedrg_database' 12 'data source' +CVC rdkit 2019.09.1 'Chemoinformatics tool' +CVC servalcat 0.4.93 'optimization tool' +CVC metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CWO.cif b/c/CWO.cif new file mode 100644 index 000000000..192e5ec31 --- /dev/null +++ b/c/CWO.cif @@ -0,0 +1,662 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +CWO CWO " Co(II)-substituted Wells-Dawson" NON-POLYMER 63 63 . + +data_comp_CWO +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +CWO W3 W3 W W 10.00 20.179 24.115 18.918 +CWO W3L W3L W W 10.00 20.181 22.297 16.876 +CWO W2 W2 W W 11.00 24.022 19.898 18.865 +CWO W6L W6L W W 11.00 22.212 20.108 16.834 +CWO W7 W7 W W 11.00 21.782 19.830 20.903 +CWO W8 W8 W W 11.00 19.954 21.856 20.923 +CWO W8L W8L W W 11.00 19.962 20.037 18.884 +CWO W2L W2L W W 11.00 24.013 21.869 21.087 +CWO W6 W6 W W 11.00 22.195 23.903 21.106 +CWO W5 W5 W W 10.00 26.089 23.717 19.488 +CWO W5L W5L W W 11.00 26.099 21.713 17.231 +CWO W4 W4 W W 10.00 24.244 25.753 19.473 +CWO W9 W9 W W 11.00 25.117 26.674 16.699 +CWO W9L W9L W W 11.00 25.125 24.829 14.621 +CWO W1 W1 W W 11.00 22.214 25.957 17.286 +CWO W1L W1L W W 11.00 22.220 24.147 15.251 +CWO CO1 CO1 CO CO 8.00 27.426 24.625 16.669 +CWO W4L W4L W W 11.00 24.262 21.961 15.203 +CWO O1 O1 O O 0 21.157 22.857 18.209 +CWO O10 O10 O OP -1 22.873 21.016 18.172 +CWO O11 O11 O OP -1 21.029 20.998 19.862 +CWO O12 O12 O O -2 23.332 23.079 22.134 +CWO O13 O13 O O -2 26.697 22.254 18.771 +CWO O14 O14 O O -2 25.714 25.237 20.253 +CWO O15 O15 O O -2 19.208 23.098 19.952 +CWO O16 O16 O O -2 23.410 25.166 20.912 +CWO O17 O17 O O -2 25.217 26.541 14.959 +CWO O18 O18 O O -1 21.800 24.917 22.464 +CWO O19 O19 O O -1 18.900 25.231 19.299 +CWO O2 O2 O O -2 20.951 24.809 20.306 +CWO O20 O20 O O -2 22.939 19.000 19.899 +CWO O21 O21 O O -2 21.584 25.706 15.685 +CWO O22 O22 O O -1 25.289 28.405 16.646 +CWO O23 O23 O O -2 24.824 20.600 20.230 +CWO O24 O24 O O -1 25.014 18.515 19.222 +CWO O25 O25 O O -2 18.929 20.692 20.127 +CWO O26 O26 O O -2 20.974 22.911 21.868 +CWO O27 O27 O O -1 22.001 18.541 22.050 +CWO O28 O28 O O 0 24.630 24.255 18.670 +CWO O29 O29 O OP -1 25.198 24.984 16.341 +CWO O2L O2L O O -2 20.968 21.007 16.026 +CWO O3 O3 O O -1 27.449 23.548 20.560 +CWO O30 O30 O O -2 25.246 26.746 18.440 +CWO O31 O31 O OP -1 22.865 24.388 16.861 +CWO O32 O32 O O -1 21.378 27.483 17.302 +CWO O33 O33 O O -1 24.298 27.192 20.449 +CWO O34 O34 O O -2 22.799 26.469 18.836 +CWO O35 O35 O O -1 18.708 22.183 22.093 +CWO O36 O36 O O -2 26.859 26.595 16.737 +CWO O3L O3L O O -1 27.463 20.635 17.278 +CWO O4 O4 O O -2 23.410 26.982 16.530 +CWO O4L O4L O O -2 23.417 25.023 14.327 +CWO O5 O5 O O -2 20.632 25.458 17.875 +CWO O5L O5L O O -2 20.640 23.494 15.670 +CWO O6 O6 O O -2 19.198 23.538 17.601 +CWO O7 O7 O O -2 25.386 20.210 17.803 +CWO O7L O7L O O -2 25.372 22.967 20.909 +CWO O8 O8 O O -2 27.339 24.626 18.671 +CWO O8L O8L O O -2 27.348 22.638 16.430 +CWO O9 O9 O O -2 20.524 18.927 20.104 +CWO O9L O9L O O -2 20.527 20.525 21.891 +CWO P1 P1 P P 0 21.981 21.887 19.075 +CWO P2 P2 P P 0 24.335 24.047 17.170 +CWO OAL OAL O OP -1 22.867 22.684 20.051 +CWO OBL OBL O O -2 23.351 18.995 17.537 +CWO OCL OCL O O -2 25.733 21.132 15.630 +CWO ODL ODL O O -2 19.214 21.147 17.767 +CWO OEL OEL O O -2 23.433 20.460 15.611 +CWO OFL OFL O O -1 21.829 18.877 15.666 +CWO OGL OGL O O -1 18.906 22.045 15.719 +CWO OHL OHL O O -2 22.931 20.732 21.852 +CWO OIL OIL O O -1 25.302 25.086 12.909 +CWO OJL OJL O O -1 25.002 21.354 22.422 +CWO OKL OKL O O -2 20.990 19.232 17.726 +CWO OLL OLL O OP -1 24.638 22.583 16.788 +CWO OML OML O O -2 25.262 23.109 14.343 +CWO ONL ONL O O -1 21.390 24.307 13.731 +CWO OOL OOL O O -1 24.326 21.163 13.659 +CWO OPL OPL O O -2 22.815 22.672 14.562 +CWO OQL OQL O O -1 18.722 18.909 18.417 +CWO ORL ORL O O -2 26.866 24.788 14.702 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CWO O1 O(PO3) +CWO O10 O(PO3) +CWO O11 O(PO3) +CWO O12 O +CWO O13 O +CWO O14 O +CWO O15 O +CWO O16 O +CWO O17 O +CWO O18 O +CWO O19 O +CWO O2 O +CWO O20 O +CWO O21 O +CWO O22 O +CWO O23 O +CWO O24 O +CWO O25 O +CWO O26 O +CWO O27 O +CWO O28 O(PO3) +CWO O29 O(PO3) +CWO O2L O +CWO O3 O +CWO O30 O +CWO O31 O(PO3) +CWO O32 O +CWO O33 O +CWO O34 O +CWO O35 O +CWO O36 O +CWO O3L O +CWO O4 O +CWO O4L O +CWO O5 O +CWO O5L O +CWO O6 O +CWO O7 O +CWO O7L O +CWO O8 O +CWO O8L O +CWO O9 O +CWO O9L O +CWO P1 P(O)4 +CWO P2 P(O)4 +CWO OAL O(PO3) +CWO OBL O +CWO OCL O +CWO ODL O +CWO OEL O +CWO OFL O +CWO OGL O +CWO OHL O +CWO OIL O +CWO OJL O +CWO OKL O +CWO OLL O(PO3) +CWO OML O +CWO ONL O +CWO OOL O +CWO OPL O +CWO OQL O +CWO ORL O + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +CWO O1 W3 SINGLE n 1.74 0.03 1.74 0.03 +CWO O1 W3L SINGLE n 1.74 0.03 1.74 0.03 +CWO O10 W2 SINGLE n 1.74 0.03 1.74 0.03 +CWO O10 W6L SINGLE n 1.74 0.03 1.74 0.03 +CWO O11 W7 SINGLE n 1.74 0.03 1.74 0.03 +CWO O11 W8 SINGLE n 1.74 0.03 1.74 0.03 +CWO O11 W8L SINGLE n 1.74 0.03 1.74 0.03 +CWO O12 W2L SINGLE n 1.74 0.03 1.74 0.03 +CWO O12 W6 SINGLE n 1.74 0.03 1.74 0.03 +CWO O13 W5 SINGLE n 1.74 0.03 1.74 0.03 +CWO O13 W5L SINGLE n 1.74 0.03 1.74 0.03 +CWO O14 W4 SINGLE n 1.74 0.03 1.74 0.03 +CWO O14 W5 SINGLE n 1.74 0.03 1.74 0.03 +CWO O15 W3 SINGLE n 1.74 0.03 1.74 0.03 +CWO O15 W8 SINGLE n 1.74 0.03 1.74 0.03 +CWO O16 W4 SINGLE n 1.74 0.03 1.74 0.03 +CWO O16 W6 SINGLE n 1.74 0.03 1.74 0.03 +CWO O17 W9 SINGLE n 1.74 0.03 1.74 0.03 +CWO O17 W9L SINGLE n 1.74 0.03 1.74 0.03 +CWO O18 W6 SINGLE n 1.74 0.03 1.74 0.03 +CWO O19 W3 SINGLE n 1.74 0.03 1.74 0.03 +CWO O2 W3 SINGLE n 1.74 0.03 1.74 0.03 +CWO O2 W6 SINGLE n 1.74 0.03 1.74 0.03 +CWO O20 W2 SINGLE n 1.74 0.03 1.74 0.03 +CWO O20 W7 SINGLE n 1.74 0.03 1.74 0.03 +CWO O21 W1 SINGLE n 1.74 0.03 1.74 0.03 +CWO O21 W1L SINGLE n 1.74 0.03 1.74 0.03 +CWO O22 W9 SINGLE n 1.74 0.03 1.74 0.03 +CWO O23 W2 SINGLE n 1.74 0.03 1.74 0.03 +CWO O23 W2L SINGLE n 1.74 0.03 1.74 0.03 +CWO O24 W2 SINGLE n 1.74 0.03 1.74 0.03 +CWO O25 W8 SINGLE n 1.74 0.03 1.74 0.03 +CWO O25 W8L SINGLE n 1.74 0.03 1.74 0.03 +CWO O26 W6 SINGLE n 1.74 0.03 1.74 0.03 +CWO O26 W8 SINGLE n 1.74 0.03 1.74 0.03 +CWO O27 W7 SINGLE n 1.74 0.03 1.74 0.03 +CWO O28 W4 SINGLE n 1.74 0.03 1.74 0.03 +CWO O28 W5 SINGLE n 1.74 0.03 1.74 0.03 +CWO O29 W9 SINGLE n 1.74 0.03 1.74 0.03 +CWO O29 W9L SINGLE n 1.74 0.03 1.74 0.03 +CWO O2L W3L SINGLE n 1.74 0.03 1.74 0.03 +CWO O2L W6L SINGLE n 1.74 0.03 1.74 0.03 +CWO O3 W5 SINGLE n 1.74 0.03 1.74 0.03 +CWO O30 W4 SINGLE n 1.74 0.03 1.74 0.03 +CWO O30 W9 SINGLE n 1.74 0.03 1.74 0.03 +CWO O31 W1 SINGLE n 1.74 0.03 1.74 0.03 +CWO O31 W1L SINGLE n 1.74 0.03 1.74 0.03 +CWO O32 W1 SINGLE n 1.74 0.03 1.74 0.03 +CWO O33 W4 SINGLE n 1.74 0.03 1.74 0.03 +CWO O34 W1 SINGLE n 1.74 0.03 1.74 0.03 +CWO O34 W4 SINGLE n 1.74 0.03 1.74 0.03 +CWO O35 W8 SINGLE n 1.74 0.03 1.74 0.03 +CWO O36 W9 SINGLE n 1.74 0.03 1.74 0.03 +CWO O36 CO1 SINGLE n 2.03 0.09 2.03 0.09 +CWO O3L W5L SINGLE n 1.74 0.03 1.74 0.03 +CWO O4 W1 SINGLE n 1.74 0.03 1.74 0.03 +CWO O4 W9 SINGLE n 1.74 0.03 1.74 0.03 +CWO O4L W1L SINGLE n 1.74 0.03 1.74 0.03 +CWO O4L W9L SINGLE n 1.74 0.03 1.74 0.03 +CWO O5 W1 SINGLE n 1.74 0.03 1.74 0.03 +CWO O5 W3 SINGLE n 1.74 0.03 1.74 0.03 +CWO O5L W1L SINGLE n 1.74 0.03 1.74 0.03 +CWO O5L W3L SINGLE n 1.74 0.03 1.74 0.03 +CWO O6 W3 SINGLE n 1.74 0.03 1.74 0.03 +CWO O6 W3L SINGLE n 1.74 0.03 1.74 0.03 +CWO O7 W2 SINGLE n 1.74 0.03 1.74 0.03 +CWO O7 W5L SINGLE n 1.74 0.03 1.74 0.03 +CWO O7L W2L SINGLE n 1.74 0.03 1.74 0.03 +CWO O7L W5 SINGLE n 1.74 0.03 1.74 0.03 +CWO O8 W5 SINGLE n 1.74 0.03 1.74 0.03 +CWO O8 CO1 SINGLE n 2.03 0.09 2.03 0.09 +CWO O8L W5L SINGLE n 1.74 0.03 1.74 0.03 +CWO O8L CO1 SINGLE n 2.03 0.09 2.03 0.09 +CWO O9 W7 SINGLE n 1.74 0.03 1.74 0.03 +CWO O9 W8L SINGLE n 1.74 0.03 1.74 0.03 +CWO O9L W7 SINGLE n 1.74 0.03 1.74 0.03 +CWO O9L W8 SINGLE n 1.74 0.03 1.74 0.03 +CWO W1L ONL SINGLE n 1.74 0.03 1.74 0.03 +CWO W1L OPL SINGLE n 1.74 0.03 1.74 0.03 +CWO W2 OBL SINGLE n 1.74 0.03 1.74 0.03 +CWO W2L OAL SINGLE n 1.74 0.03 1.74 0.03 +CWO W2L OHL SINGLE n 1.74 0.03 1.74 0.03 +CWO W2L OJL SINGLE n 1.74 0.03 1.74 0.03 +CWO W3L ODL SINGLE n 1.74 0.03 1.74 0.03 +CWO W3L OGL SINGLE n 1.74 0.03 1.74 0.03 +CWO W4L OCL SINGLE n 1.74 0.03 1.74 0.03 +CWO W4L OEL SINGLE n 1.74 0.03 1.74 0.03 +CWO W4L OLL SINGLE n 1.74 0.03 1.74 0.03 +CWO W4L OML SINGLE n 1.74 0.03 1.74 0.03 +CWO W4L OOL SINGLE n 1.74 0.03 1.74 0.03 +CWO W4L OPL SINGLE n 1.74 0.03 1.74 0.03 +CWO W5L OCL SINGLE n 1.74 0.03 1.74 0.03 +CWO W5L OLL SINGLE n 1.74 0.03 1.74 0.03 +CWO W6 OAL SINGLE n 1.74 0.03 1.74 0.03 +CWO W6L OBL SINGLE n 1.74 0.03 1.74 0.03 +CWO W6L OEL SINGLE n 1.74 0.03 1.74 0.03 +CWO W6L OFL SINGLE n 1.74 0.03 1.74 0.03 +CWO W6L OKL SINGLE n 1.74 0.03 1.74 0.03 +CWO W7 OHL SINGLE n 1.74 0.03 1.74 0.03 +CWO W8L ODL SINGLE n 1.74 0.03 1.74 0.03 +CWO W8L OKL SINGLE n 1.74 0.03 1.74 0.03 +CWO W8L OQL SINGLE n 1.74 0.03 1.74 0.03 +CWO W9L OIL SINGLE n 1.74 0.03 1.74 0.03 +CWO W9L OML SINGLE n 1.74 0.03 1.74 0.03 +CWO W9L ORL SINGLE n 1.74 0.03 1.74 0.03 +CWO CO1 ORL SINGLE n 2.03 0.09 2.03 0.09 +CWO O1 P1 DOUBLE n 1.538 0.0200 1.538 0.0200 +CWO O10 P1 SINGLE n 1.538 0.0200 1.538 0.0200 +CWO O11 P1 SINGLE n 1.538 0.0200 1.538 0.0200 +CWO O28 P2 DOUBLE n 1.538 0.0200 1.538 0.0200 +CWO O29 P2 SINGLE n 1.538 0.0200 1.538 0.0200 +CWO O31 P2 SINGLE n 1.538 0.0200 1.538 0.0200 +CWO P1 OAL SINGLE n 1.538 0.0200 1.538 0.0200 +CWO P2 OLL SINGLE n 1.538 0.0200 1.538 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +CWO W3 O1 P1 109.47 5.0 +CWO W3 O1 W3L 109.47 5.0 +CWO W3 O15 W8 109.47 5.0 +CWO W3 O2 W6 109.47 5.0 +CWO W3 O5 W1 109.47 5.0 +CWO W3 O6 W3L 109.47 5.0 +CWO W3L O1 P1 109.47 5.0 +CWO W3L O2L W6L 109.47 5.0 +CWO W3L O5L W1L 109.47 5.0 +CWO W3L ODL W8L 109.47 5.0 +CWO W2 O10 P1 109.47 5.0 +CWO W2 O10 W6L 109.47 5.0 +CWO W2 O20 W7 109.47 5.0 +CWO W2 O23 W2L 109.47 5.0 +CWO W2 O7 W5L 109.47 5.0 +CWO W2 OBL W6L 109.47 5.0 +CWO W6L O10 P1 109.47 5.0 +CWO W6L OEL W4L 109.47 5.0 +CWO W6L OKL W8L 109.47 5.0 +CWO W7 O11 P1 109.47 5.0 +CWO W7 O11 W8 109.47 5.0 +CWO W7 O11 W8L 109.47 5.0 +CWO W7 O9 W8L 109.47 5.0 +CWO W7 O9L W8 109.47 5.0 +CWO W7 OHL W2L 109.47 5.0 +CWO W8 O11 P1 109.47 5.0 +CWO W8 O11 W8L 109.47 5.0 +CWO W8 O25 W8L 109.47 5.0 +CWO W8 O26 W6 109.47 5.0 +CWO W8L O11 P1 109.47 5.0 +CWO W2L O12 W6 109.47 5.0 +CWO W2L O7L W5 109.47 5.0 +CWO W2L OAL P1 109.47 5.0 +CWO W2L OAL W6 109.47 5.0 +CWO W6 O16 W4 109.47 5.0 +CWO W6 OAL P1 109.47 5.0 +CWO W5 O13 W5L 109.47 5.0 +CWO W5 O14 W4 109.47 5.0 +CWO W5 O28 P2 109.47 5.0 +CWO W5 O28 W4 109.47 5.0 +CWO W5 O8 CO1 109.47 5.0 +CWO W5L O8L CO1 109.47 5.0 +CWO W5L OCL W4L 109.47 5.0 +CWO W5L OLL P2 109.47 5.0 +CWO W5L OLL W4L 109.47 5.0 +CWO W4 O28 P2 109.47 5.0 +CWO W4 O30 W9 109.47 5.0 +CWO W4 O34 W1 109.47 5.0 +CWO W9 O17 W9L 109.47 5.0 +CWO W9 O29 P2 109.47 5.0 +CWO W9 O29 W9L 109.47 5.0 +CWO W9 O36 CO1 109.47 5.0 +CWO W9 O4 W1 109.47 5.0 +CWO W9L O29 P2 109.47 5.0 +CWO W9L O4L W1L 109.47 5.0 +CWO W9L OML W4L 109.47 5.0 +CWO W9L ORL CO1 109.47 5.0 +CWO W1 O21 W1L 109.47 5.0 +CWO W1 O31 P2 109.47 5.0 +CWO W1 O31 W1L 109.47 5.0 +CWO W1L O31 P2 109.47 5.0 +CWO W1L OPL W4L 109.47 5.0 +CWO W4L OLL P2 109.47 5.0 +CWO O1 P1 O10 109.433 3.00 +CWO O1 P1 O11 109.433 3.00 +CWO O1 P1 OAL 109.433 3.00 +CWO O10 P1 O11 109.433 3.00 +CWO O10 P1 OAL 109.433 3.00 +CWO O11 P1 OAL 109.433 3.00 +CWO O28 P2 O29 109.433 3.00 +CWO O28 P2 O31 109.433 3.00 +CWO O28 P2 OLL 109.433 3.00 +CWO O29 P2 O31 109.433 3.00 +CWO O29 P2 OLL 109.433 3.00 +CWO O31 P2 OLL 109.433 3.00 +CWO O36 CO1 O8 90.11 8.47 +CWO O36 CO1 O8L 175.99 11.08 +CWO O36 CO1 ORL 90.11 8.47 +CWO O8 CO1 O8L 90.11 8.47 +CWO O8 CO1 ORL 175.99 11.08 +CWO O8L CO1 ORL 90.11 8.47 +CWO O21 W1 O31 89.68 7.0 +CWO O21 W1 O32 89.68 7.0 +CWO O21 W1 O34 168.94 8.32 +CWO O21 W1 O4 89.68 7.0 +CWO O21 W1 O5 89.68 7.0 +CWO O31 W1 O32 168.94 8.32 +CWO O31 W1 O34 89.68 7.0 +CWO O31 W1 O4 89.68 7.0 +CWO O31 W1 O5 89.68 7.0 +CWO O32 W1 O34 89.68 7.0 +CWO O32 W1 O4 89.68 7.0 +CWO O32 W1 O5 89.68 7.0 +CWO O34 W1 O4 89.68 7.0 +CWO O34 W1 O5 89.68 7.0 +CWO O4 W1 O5 168.32 7.43 +CWO O21 W1L O31 89.68 7.0 +CWO O21 W1L O4L 89.68 7.0 +CWO O21 W1L O5L 89.68 7.0 +CWO O21 W1L ONL 89.68 7.0 +CWO O21 W1L OPL 168.94 8.32 +CWO O31 W1L O4L 89.68 7.0 +CWO O31 W1L O5L 89.68 7.0 +CWO O31 W1L ONL 168.94 8.32 +CWO O31 W1L OPL 89.68 7.0 +CWO O4L W1L O5L 168.32 7.43 +CWO O4L W1L ONL 89.68 7.0 +CWO O4L W1L OPL 89.68 7.0 +CWO O5L W1L ONL 89.68 7.0 +CWO O5L W1L OPL 89.68 7.0 +CWO ONL W1L OPL 89.68 7.0 +CWO O10 W2 O20 89.68 7.0 +CWO O10 W2 O23 89.68 7.0 +CWO O10 W2 O24 168.94 8.32 +CWO O10 W2 O7 89.68 7.0 +CWO O10 W2 OBL 89.68 7.0 +CWO O20 W2 O23 89.68 7.0 +CWO O20 W2 O24 89.68 7.0 +CWO O20 W2 O7 168.94 8.32 +CWO O20 W2 OBL 89.68 7.0 +CWO O23 W2 O24 89.68 7.0 +CWO O23 W2 O7 89.68 7.0 +CWO O23 W2 OBL 168.32 7.43 +CWO O24 W2 O7 89.68 7.0 +CWO O24 W2 OBL 89.68 7.0 +CWO O7 W2 OBL 89.68 7.0 +CWO O12 W2L O23 168.94 8.32 +CWO O12 W2L O7L 89.68 7.0 +CWO O12 W2L OAL 89.68 7.0 +CWO O12 W2L OHL 89.68 7.0 +CWO O12 W2L OJL 89.68 7.0 +CWO O23 W2L O7L 89.68 7.0 +CWO O23 W2L OAL 89.68 7.0 +CWO O23 W2L OHL 89.68 7.0 +CWO O23 W2L OJL 89.68 7.0 +CWO O7L W2L OAL 89.68 7.0 +CWO O7L W2L OHL 168.94 8.32 +CWO O7L W2L OJL 89.68 7.0 +CWO OAL W2L OHL 89.68 7.0 +CWO OAL W2L OJL 168.32 7.43 +CWO OHL W2L OJL 89.68 7.0 +CWO O1 W3 O15 89.68 7.0 +CWO O1 W3 O19 168.94 8.32 +CWO O1 W3 O2 89.68 7.0 +CWO O1 W3 O5 89.68 7.0 +CWO O1 W3 O6 89.68 7.0 +CWO O15 W3 O19 89.68 7.0 +CWO O15 W3 O2 89.68 7.0 +CWO O15 W3 O5 168.94 8.32 +CWO O15 W3 O6 89.68 7.0 +CWO O19 W3 O2 89.68 7.0 +CWO O19 W3 O5 89.68 7.0 +CWO O19 W3 O6 89.68 7.0 +CWO O2 W3 O5 89.68 7.0 +CWO O2 W3 O6 168.32 7.43 +CWO O5 W3 O6 89.68 7.0 +CWO O1 W3L O2L 89.68 7.0 +CWO O1 W3L O5L 89.68 7.0 +CWO O1 W3L O6 89.68 7.0 +CWO O1 W3L ODL 89.68 7.0 +CWO O1 W3L OGL 168.94 8.32 +CWO O2L W3L O5L 89.68 7.0 +CWO O2L W3L O6 168.94 8.32 +CWO O2L W3L ODL 89.68 7.0 +CWO O2L W3L OGL 89.68 7.0 +CWO O5L W3L O6 89.68 7.0 +CWO O5L W3L ODL 168.32 7.43 +CWO O5L W3L OGL 89.68 7.0 +CWO O6 W3L ODL 89.68 7.0 +CWO O6 W3L OGL 89.68 7.0 +CWO ODL W3L OGL 89.68 7.0 +CWO O14 W4 O16 89.68 7.0 +CWO O14 W4 O28 89.68 7.0 +CWO O14 W4 O30 89.68 7.0 +CWO O14 W4 O33 89.68 7.0 +CWO O14 W4 O34 168.94 8.32 +CWO O16 W4 O28 89.68 7.0 +CWO O16 W4 O30 168.94 8.32 +CWO O16 W4 O33 89.68 7.0 +CWO O16 W4 O34 89.68 7.0 +CWO O28 W4 O30 89.68 7.0 +CWO O28 W4 O33 168.32 7.43 +CWO O28 W4 O34 89.68 7.0 +CWO O30 W4 O33 89.68 7.0 +CWO O30 W4 O34 89.68 7.0 +CWO O33 W4 O34 89.68 7.0 +CWO OCL W4L OEL 89.68 7.0 +CWO OCL W4L OLL 89.68 7.0 +CWO OCL W4L OML 89.68 7.0 +CWO OCL W4L OOL 89.68 7.0 +CWO OCL W4L OPL 168.94 8.32 +CWO OEL W4L OLL 89.68 7.0 +CWO OEL W4L OML 168.94 8.32 +CWO OEL W4L OOL 89.68 7.0 +CWO OEL W4L OPL 89.68 7.0 +CWO OLL W4L OML 89.68 7.0 +CWO OLL W4L OOL 168.32 7.43 +CWO OLL W4L OPL 89.68 7.0 +CWO OML W4L OOL 89.68 7.0 +CWO OML W4L OPL 89.68 7.0 +CWO OOL W4L OPL 89.68 7.0 +CWO O13 W5 O14 168.94 8.32 +CWO O13 W5 O28 89.68 7.0 +CWO O13 W5 O3 89.68 7.0 +CWO O13 W5 O7L 89.68 7.0 +CWO O13 W5 O8 89.68 7.0 +CWO O14 W5 O28 89.68 7.0 +CWO O14 W5 O3 89.68 7.0 +CWO O14 W5 O7L 89.68 7.0 +CWO O14 W5 O8 89.68 7.0 +CWO O28 W5 O3 168.94 8.32 +CWO O28 W5 O7L 89.68 7.0 +CWO O28 W5 O8 89.68 7.0 +CWO O3 W5 O7L 89.68 7.0 +CWO O3 W5 O8 89.68 7.0 +CWO O7L W5 O8 168.32 7.43 +CWO O13 W5L O3L 89.68 7.0 +CWO O13 W5L O7 89.68 7.0 +CWO O13 W5L O8L 89.68 7.0 +CWO O13 W5L OCL 168.94 8.32 +CWO O13 W5L OLL 89.68 7.0 +CWO O3L W5L O7 89.68 7.0 +CWO O3L W5L O8L 89.68 7.0 +CWO O3L W5L OCL 89.68 7.0 +CWO O3L W5L OLL 168.94 8.32 +CWO O7 W5L O8L 168.32 7.43 +CWO O7 W5L OCL 89.68 7.0 +CWO O7 W5L OLL 89.68 7.0 +CWO O8L W5L OCL 89.68 7.0 +CWO O8L W5L OLL 89.68 7.0 +CWO OCL W5L OLL 89.68 7.0 +CWO O12 W6 O16 89.68 7.0 +CWO O12 W6 O18 89.68 7.0 +CWO O12 W6 O2 168.94 8.32 +CWO O12 W6 O26 89.68 7.0 +CWO O12 W6 OAL 89.68 7.0 +CWO O16 W6 O18 89.68 7.0 +CWO O16 W6 O2 89.68 7.0 +CWO O16 W6 O26 168.94 8.32 +CWO O16 W6 OAL 89.68 7.0 +CWO O18 W6 O2 89.68 7.0 +CWO O18 W6 O26 89.68 7.0 +CWO O18 W6 OAL 168.32 7.43 +CWO O2 W6 O26 89.68 7.0 +CWO O2 W6 OAL 89.68 7.0 +CWO O26 W6 OAL 89.68 7.0 +CWO O10 W6L O2L 89.68 7.0 +CWO O10 W6L OBL 89.68 7.0 +CWO O10 W6L OEL 89.68 7.0 +CWO O10 W6L OFL 168.94 8.32 +CWO O10 W6L OKL 89.68 7.0 +CWO O2L W6L OBL 168.94 8.32 +CWO O2L W6L OEL 89.68 7.0 +CWO O2L W6L OFL 89.68 7.0 +CWO O2L W6L OKL 89.68 7.0 +CWO OBL W6L OEL 89.68 7.0 +CWO OBL W6L OFL 89.68 7.0 +CWO OBL W6L OKL 89.68 7.0 +CWO OEL W6L OFL 89.68 7.0 +CWO OEL W6L OKL 168.32 7.43 +CWO OFL W6L OKL 89.68 7.0 +CWO O11 W7 O20 89.68 7.0 +CWO O11 W7 O27 168.94 8.32 +CWO O11 W7 O9 89.68 7.0 +CWO O11 W7 O9L 89.68 7.0 +CWO O11 W7 OHL 89.68 7.0 +CWO O20 W7 O27 89.68 7.0 +CWO O20 W7 O9 89.68 7.0 +CWO O20 W7 O9L 168.94 8.32 +CWO O20 W7 OHL 89.68 7.0 +CWO O27 W7 O9 89.68 7.0 +CWO O27 W7 O9L 89.68 7.0 +CWO O27 W7 OHL 89.68 7.0 +CWO O9 W7 O9L 89.68 7.0 +CWO O9 W7 OHL 168.32 7.43 +CWO O9L W7 OHL 89.68 7.0 +CWO O11 W8 O15 89.68 7.0 +CWO O11 W8 O25 89.68 7.0 +CWO O11 W8 O26 89.68 7.0 +CWO O11 W8 O35 168.94 8.32 +CWO O11 W8 O9L 89.68 7.0 +CWO O15 W8 O25 89.68 7.0 +CWO O15 W8 O26 89.68 7.0 +CWO O15 W8 O35 89.68 7.0 +CWO O15 W8 O9L 168.94 8.32 +CWO O25 W8 O26 168.32 7.43 +CWO O25 W8 O35 89.68 7.0 +CWO O25 W8 O9L 89.68 7.0 +CWO O26 W8 O35 89.68 7.0 +CWO O26 W8 O9L 89.68 7.0 +CWO O35 W8 O9L 89.68 7.0 +CWO O11 W8L O25 89.68 7.0 +CWO O11 W8L O9 89.68 7.0 +CWO O11 W8L ODL 89.68 7.0 +CWO O11 W8L OKL 89.68 7.0 +CWO O11 W8L OQL 168.94 8.32 +CWO O25 W8L O9 89.68 7.0 +CWO O25 W8L ODL 89.68 7.0 +CWO O25 W8L OKL 168.94 8.32 +CWO O25 W8L OQL 89.68 7.0 +CWO O9 W8L ODL 168.32 7.43 +CWO O9 W8L OKL 89.68 7.0 +CWO O9 W8L OQL 89.68 7.0 +CWO ODL W8L OKL 89.68 7.0 +CWO ODL W8L OQL 89.68 7.0 +CWO OKL W8L OQL 89.68 7.0 +CWO O17 W9 O22 89.68 7.0 +CWO O17 W9 O29 89.68 7.0 +CWO O17 W9 O30 168.94 8.32 +CWO O17 W9 O36 89.68 7.0 +CWO O17 W9 O4 89.68 7.0 +CWO O22 W9 O29 168.94 8.32 +CWO O22 W9 O30 89.68 7.0 +CWO O22 W9 O36 89.68 7.0 +CWO O22 W9 O4 89.68 7.0 +CWO O29 W9 O30 89.68 7.0 +CWO O29 W9 O36 89.68 7.0 +CWO O29 W9 O4 89.68 7.0 +CWO O30 W9 O36 89.68 7.0 +CWO O30 W9 O4 89.68 7.0 +CWO O36 W9 O4 168.32 7.43 +CWO O17 W9L O29 89.68 7.0 +CWO O17 W9L O4L 89.68 7.0 +CWO O17 W9L OIL 89.68 7.0 +CWO O17 W9L OML 168.94 8.32 +CWO O17 W9L ORL 89.68 7.0 +CWO O29 W9L O4L 89.68 7.0 +CWO O29 W9L OIL 168.94 8.32 +CWO O29 W9L OML 89.68 7.0 +CWO O29 W9L ORL 89.68 7.0 +CWO O4L W9L OIL 89.68 7.0 +CWO O4L W9L OML 89.68 7.0 +CWO O4L W9L ORL 168.32 7.43 +CWO OIL W9L OML 89.68 7.0 +CWO OIL W9L ORL 89.68 7.0 +CWO OML W9L ORL 89.68 7.0 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +CWO chir_1 P1 O10 O11 OAL both +CWO chir_2 P2 O29 O31 OLL both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CWO acedrg 311 'dictionary generator' +CWO 'acedrg_database' 12 'data source' +CWO rdkit 2019.09.1 'Chemoinformatics tool' +CWO servalcat 0.4.93 'optimization tool' +CWO metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CX3.cif b/c/CX3.cif new file mode 100644 index 000000000..e873fd583 --- /dev/null +++ b/c/CX3.cif @@ -0,0 +1,412 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +CX3 CX3 . NON-POLYMER 47 25 . + +data_comp_CX3 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +CX3 PT1 PT1 PT PT 2.00 25.524 -33.936 62.952 +CX3 O2 O2 O O 0 22.387 -34.178 66.785 +CX3 C12 C12 C CR6 0 21.473 -33.525 66.291 +CX3 C11 C11 C CR66 0 20.256 -34.173 65.754 +CX3 C10 C10 C C 0 19.218 -33.394 65.207 +CX3 C9 C9 C CR66 0 19.325 -31.990 65.171 +CX3 C19 C19 C CR16 0 18.296 -31.243 64.635 +CX3 C18 C18 C CR16 0 17.150 -31.865 64.122 +CX3 C17 C17 C CR16 0 17.033 -33.220 64.151 +CX3 C16 C16 C CR66 0 18.057 -34.028 64.691 +CX3 C15 C15 C CR16 0 17.980 -35.436 64.741 +CX3 C13 C13 C CR16 0 20.135 -35.549 65.779 +CX3 C14 C14 C CR16 0 18.990 -36.176 65.271 +CX3 N4 N4 N NR6 0 21.566 -32.131 66.185 +CX3 C8 C8 C CR6 0 20.529 -31.318 65.710 +CX3 O1 O1 O O 0 20.635 -30.095 65.724 +CX3 C7 C7 C CH2 0 22.831 -31.469 66.625 +CX3 C6 C6 C CH2 0 23.771 -31.029 65.488 +CX3 C5 C5 C CH2 0 24.258 -32.100 64.501 +CX3 N2 N2 N N30 1 25.719 -32.529 64.486 +CX3 C2 C2 C CH2 0 26.166 -33.341 65.671 +CX3 C1 C1 C CH2 0 26.021 -34.844 65.486 +CX3 C3 C3 C CH2 0 26.690 -31.527 63.919 +CX3 C4 C4 C CH2 0 26.905 -31.642 62.417 +CX3 N1 N1 N NH1 -1 25.142 -35.308 64.430 +CX3 N3 N3 N NH1 -1 25.934 -32.400 61.651 +CX3 H1 H1 H H 0 18.363 -30.307 64.608 +CX3 H2 H2 H H 0 16.458 -31.344 63.759 +CX3 H3 H3 H H 0 16.257 -33.628 63.803 +CX3 H4 H4 H H 0 17.213 -35.870 64.402 +CX3 H5 H5 H H 0 20.825 -36.072 66.141 +CX3 H6 H6 H H 0 18.921 -37.113 65.296 +CX3 H7 H7 H H 0 23.334 -32.073 67.217 +CX3 H8 H8 H H 0 22.604 -30.673 67.159 +CX3 H9 H9 H H 0 23.317 -30.330 64.969 +CX3 H10 H10 H H 0 24.562 -30.610 65.892 +CX3 H11 H11 H H 0 23.723 -32.910 64.638 +CX3 H12 H12 H H 0 24.040 -31.782 63.599 +CX3 H13 H13 H H 0 25.652 -33.079 66.465 +CX3 H14 H14 H H 0 27.109 -33.153 65.866 +CX3 H15 H15 H H 0 26.908 -35.239 65.359 +CX3 H16 H16 H H 0 25.739 -35.246 66.335 +CX3 H17 H17 H H 0 26.377 -30.618 64.115 +CX3 H18 H18 H H 0 27.563 -31.630 64.355 +CX3 H19 H19 H H 0 26.980 -30.743 62.035 +CX3 H20 H20 H H 0 27.798 -32.008 62.248 +CX3 H21 H21 H H 0 25.314 -36.122 64.158 +CX3 H22 H22 H H 0 25.190 -31.963 61.500 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CX3 O2 O(C[6]C[6,6a]N[6]) +CX3 C12 C[6](C[6,6a]C[6,6a,6a]C[6a])(N[6]C[6]C)(O){1|H<1>,1|O<1>,3|C<3>} +CX3 C11 C[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]H)(C[6]N[6]O){1|C<4>,1|H<1>,4|C<3>} +CX3 C10 C[6,6a,6a](C[6,6a]C[6a]C[6])2(C[6a,6a]C[6a]2){1|N<3>,2|C<3>,2|O<1>,4|H<1>} +CX3 C9 C[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]H)(C[6]N[6]O){1|C<4>,1|H<1>,4|C<3>} +CX3 C19 C[6a](C[6,6a]C[6,6a,6a]C[6])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>} +CX3 C18 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6,6a]H)(H){3|C<3>} +CX3 C17 C[6a](C[6a,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +CX3 C16 C[6a,6a](C[6,6a,6a]C[6,6a]2)(C[6a]C[6a]H)2{2|H<1>,4|C<3>} +CX3 C15 C[6a](C[6a,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +CX3 C13 C[6a](C[6,6a]C[6,6a,6a]C[6])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>} +CX3 C14 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6,6a]H)(H){3|C<3>} +CX3 N4 N[6](C[6]C[6,6a]O)2(CCHH){3|C<3>} +CX3 C8 C[6](C[6,6a]C[6,6a,6a]C[6a])(N[6]C[6]C)(O){1|H<1>,1|O<1>,3|C<3>} +CX3 O1 O(C[6]C[6,6a]N[6]) +CX3 C7 C(N[6]C[6]2)(CCHH)(H)2 +CX3 C6 C(CN[6]HH)(CHHN)(H)2 +CX3 C5 C(CCHH)(NCC)(H)2 +CX3 N2 N(CCHH)3 +CX3 C2 C(CHHN)(NCC)(H)2 +CX3 C1 C(CHHN)(NH)(H)2 +CX3 C3 C(CHHN)(NCC)(H)2 +CX3 C4 C(CHHN)(NH)(H)2 +CX3 N1 N(CCHH)(H) +CX3 N3 N(CCHH)(H) +CX3 H1 H(C[6a]C[6,6a]C[6a]) +CX3 H2 H(C[6a]C[6a]2) +CX3 H3 H(C[6a]C[6a,6a]C[6a]) +CX3 H4 H(C[6a]C[6a,6a]C[6a]) +CX3 H5 H(C[6a]C[6,6a]C[6a]) +CX3 H6 H(C[6a]C[6a]2) +CX3 H7 H(CN[6]CH) +CX3 H8 H(CN[6]CH) +CX3 H9 H(CCCH) +CX3 H10 H(CCCH) +CX3 H11 H(CCHN) +CX3 H12 H(CCHN) +CX3 H13 H(CCHN) +CX3 H14 H(CCHN) +CX3 H15 H(CCHN) +CX3 H16 H(CCHN) +CX3 H17 H(CCHN) +CX3 H18 H(CCHN) +CX3 H19 H(CCHN) +CX3 H20 H(CCHN) +CX3 H21 H(NC) +CX3 H22 H(NC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +CX3 N3 PT1 SINGLE n 2.1 0.05 2.1 0.05 +CX3 PT1 N2 SINGLE n 2.1 0.05 2.1 0.05 +CX3 PT1 N1 SINGLE n 2.1 0.05 2.1 0.05 +CX3 C4 N3 SINGLE n 1.452 0.0200 1.452 0.0200 +CX3 C3 C4 SINGLE n 1.516 0.0145 1.516 0.0145 +CX3 N2 C3 SINGLE n 1.469 0.0152 1.469 0.0152 +CX3 C18 C17 DOUBLE y 1.361 0.0117 1.361 0.0117 +CX3 C19 C18 SINGLE y 1.401 0.0101 1.401 0.0101 +CX3 C17 C16 SINGLE y 1.412 0.0100 1.412 0.0100 +CX3 C5 N2 SINGLE n 1.479 0.0171 1.479 0.0171 +CX3 N2 C2 SINGLE n 1.469 0.0152 1.469 0.0152 +CX3 C1 N1 SINGLE n 1.452 0.0200 1.452 0.0200 +CX3 C6 C5 SINGLE n 1.527 0.0100 1.527 0.0100 +CX3 C9 C19 DOUBLE y 1.377 0.0100 1.377 0.0100 +CX3 C16 C15 SINGLE y 1.412 0.0100 1.412 0.0100 +CX3 C10 C16 DOUBLE y 1.421 0.0100 1.421 0.0100 +CX3 C15 C14 DOUBLE y 1.361 0.0117 1.361 0.0117 +CX3 C10 C9 SINGLE y 1.409 0.0100 1.409 0.0100 +CX3 C9 C8 SINGLE n 1.475 0.0100 1.475 0.0100 +CX3 C11 C10 SINGLE y 1.409 0.0100 1.409 0.0100 +CX3 C13 C14 SINGLE y 1.401 0.0101 1.401 0.0101 +CX3 C8 O1 DOUBLE n 1.220 0.0136 1.220 0.0136 +CX3 C2 C1 SINGLE n 1.516 0.0145 1.516 0.0145 +CX3 N4 C8 SINGLE n 1.388 0.0104 1.388 0.0104 +CX3 C11 C13 DOUBLE y 1.377 0.0100 1.377 0.0100 +CX3 C12 C11 SINGLE n 1.475 0.0100 1.475 0.0100 +CX3 C12 N4 SINGLE n 1.388 0.0104 1.388 0.0104 +CX3 N4 C7 SINGLE n 1.476 0.0115 1.476 0.0115 +CX3 O2 C12 DOUBLE n 1.220 0.0136 1.220 0.0136 +CX3 C7 C6 SINGLE n 1.519 0.0200 1.519 0.0200 +CX3 C19 H1 SINGLE n 1.085 0.0150 0.939 0.0153 +CX3 C18 H2 SINGLE n 1.085 0.0150 0.940 0.0165 +CX3 C17 H3 SINGLE n 1.085 0.0150 0.944 0.0177 +CX3 C15 H4 SINGLE n 1.085 0.0150 0.944 0.0177 +CX3 C13 H5 SINGLE n 1.085 0.0150 0.939 0.0153 +CX3 C14 H6 SINGLE n 1.085 0.0150 0.940 0.0165 +CX3 C7 H7 SINGLE n 1.092 0.0100 0.985 0.0122 +CX3 C7 H8 SINGLE n 1.092 0.0100 0.985 0.0122 +CX3 C6 H9 SINGLE n 1.092 0.0100 0.982 0.0161 +CX3 C6 H10 SINGLE n 1.092 0.0100 0.982 0.0161 +CX3 C5 H11 SINGLE n 1.092 0.0100 0.980 0.0176 +CX3 C5 H12 SINGLE n 1.092 0.0100 0.980 0.0176 +CX3 C2 H13 SINGLE n 1.092 0.0100 0.981 0.0155 +CX3 C2 H14 SINGLE n 1.092 0.0100 0.981 0.0155 +CX3 C1 H15 SINGLE n 1.092 0.0100 0.980 0.0171 +CX3 C1 H16 SINGLE n 1.092 0.0100 0.980 0.0171 +CX3 C3 H17 SINGLE n 1.092 0.0100 0.981 0.0155 +CX3 C3 H18 SINGLE n 1.092 0.0100 0.981 0.0155 +CX3 C4 H19 SINGLE n 1.092 0.0100 0.980 0.0171 +CX3 C4 H20 SINGLE n 1.092 0.0100 0.980 0.0171 +CX3 N1 H21 SINGLE n 1.013 0.0120 0.876 0.0200 +CX3 N3 H22 SINGLE n 1.013 0.0120 0.876 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +CX3 PT1 N3 C4 109.47 5.0 +CX3 PT1 N3 H22 109.47 5.0 +CX3 PT1 N2 C3 109.47 5.0 +CX3 PT1 N2 C5 109.47 5.0 +CX3 PT1 N2 C2 109.47 5.0 +CX3 PT1 N1 C1 109.47 5.0 +CX3 PT1 N1 H21 109.47 5.0 +CX3 C11 C12 N4 117.096 1.50 +CX3 C11 C12 O2 122.813 1.50 +CX3 N4 C12 O2 120.091 1.50 +CX3 C10 C11 C13 120.331 1.50 +CX3 C10 C11 C12 120.215 1.50 +CX3 C13 C11 C12 119.454 1.50 +CX3 C16 C10 C9 119.731 1.50 +CX3 C16 C10 C11 119.731 1.50 +CX3 C9 C10 C11 120.610 1.50 +CX3 C19 C9 C10 120.331 1.50 +CX3 C19 C9 C8 119.454 1.50 +CX3 C10 C9 C8 120.215 1.50 +CX3 C18 C19 C9 120.386 1.50 +CX3 C18 C19 H1 119.918 1.50 +CX3 C9 C19 H1 119.697 1.50 +CX3 C17 C18 C19 120.109 1.50 +CX3 C17 C18 H2 119.988 1.50 +CX3 C19 C18 H2 119.903 1.50 +CX3 C18 C17 C16 121.057 1.50 +CX3 C18 C17 H3 119.574 1.50 +CX3 C16 C17 H3 119.369 1.50 +CX3 C17 C16 C15 123.227 1.72 +CX3 C17 C16 C10 118.386 1.50 +CX3 C15 C16 C10 118.386 1.50 +CX3 C16 C15 C14 121.057 1.50 +CX3 C16 C15 H4 119.369 1.50 +CX3 C14 C15 H4 119.574 1.50 +CX3 C14 C13 C11 120.386 1.50 +CX3 C14 C13 H5 119.918 1.50 +CX3 C11 C13 H5 119.697 1.50 +CX3 C15 C14 C13 120.109 1.50 +CX3 C15 C14 H6 119.988 1.50 +CX3 C13 C14 H6 119.903 1.50 +CX3 C8 N4 C12 124.766 1.50 +CX3 C8 N4 C7 117.617 1.50 +CX3 C12 N4 C7 117.617 1.50 +CX3 C9 C8 O1 122.813 1.50 +CX3 C9 C8 N4 117.096 1.50 +CX3 O1 C8 N4 120.091 1.50 +CX3 N4 C7 C6 112.114 2.61 +CX3 N4 C7 H7 109.000 1.50 +CX3 N4 C7 H8 109.000 1.50 +CX3 C6 C7 H7 109.014 1.83 +CX3 C6 C7 H8 109.014 1.83 +CX3 H7 C7 H8 107.914 1.50 +CX3 C5 C6 C7 113.133 3.00 +CX3 C5 C6 H9 108.748 1.50 +CX3 C5 C6 H10 108.748 1.50 +CX3 C7 C6 H9 109.247 1.50 +CX3 C7 C6 H10 109.247 1.50 +CX3 H9 C6 H10 107.570 1.50 +CX3 N2 C5 C6 113.942 3.00 +CX3 N2 C5 H11 108.829 1.76 +CX3 N2 C5 H12 108.829 1.76 +CX3 C6 C5 H11 108.926 1.50 +CX3 C6 C5 H12 108.926 1.50 +CX3 H11 C5 H12 107.637 1.50 +CX3 C3 N2 C5 111.425 3.00 +CX3 C3 N2 C2 113.009 3.00 +CX3 C5 N2 C2 111.425 3.00 +CX3 N2 C2 C1 112.959 2.11 +CX3 N2 C2 H13 109.141 1.50 +CX3 N2 C2 H14 109.141 1.50 +CX3 C1 C2 H13 108.879 1.50 +CX3 C1 C2 H14 108.879 1.50 +CX3 H13 C2 H14 107.919 1.50 +CX3 N1 C1 C2 116.838 3.00 +CX3 N1 C1 H15 109.674 3.00 +CX3 N1 C1 H16 109.674 3.00 +CX3 C2 C1 H15 109.309 1.50 +CX3 C2 C1 H16 109.309 1.50 +CX3 H15 C1 H16 102.545 3.00 +CX3 C4 C3 N2 112.959 2.11 +CX3 C4 C3 H17 108.879 1.50 +CX3 C4 C3 H18 108.879 1.50 +CX3 N2 C3 H17 109.141 1.50 +CX3 N2 C3 H18 109.141 1.50 +CX3 H17 C3 H18 107.919 1.50 +CX3 N3 C4 C3 116.838 3.00 +CX3 N3 C4 H19 109.674 3.00 +CX3 N3 C4 H20 109.674 3.00 +CX3 C3 C4 H19 109.309 1.50 +CX3 C3 C4 H20 109.309 1.50 +CX3 H19 C4 H20 102.545 3.00 +CX3 C1 N1 H21 113.646 3.00 +CX3 C4 N3 H22 113.646 3.00 +CX3 N3 PT1 N2 90.0 5.0 +CX3 N3 PT1 N1 180.0 5.0 +CX3 N2 PT1 N1 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +CX3 const_0 C11 C13 C14 C15 0.000 0.0 1 +CX3 sp2_sp2_1 O1 C8 N4 C7 0.000 5.0 1 +CX3 sp2_sp3_1 C8 N4 C7 C6 -90.000 20.0 6 +CX3 sp3_sp3_1 C5 C6 C7 N4 180.000 10.0 3 +CX3 sp3_sp3_2 N2 C5 C6 C7 180.000 10.0 3 +CX3 sp3_sp3_3 C6 C5 N2 C3 -60.000 10.0 3 +CX3 sp3_sp3_4 C1 C2 N2 C3 180.000 10.0 3 +CX3 sp3_sp3_5 C4 C3 N2 C5 180.000 10.0 3 +CX3 sp3_sp3_6 N1 C1 C2 N2 180.000 10.0 3 +CX3 sp2_sp2_2 O2 C12 N4 C7 0.000 5.0 1 +CX3 sp2_sp2_3 C10 C11 C12 O2 180.000 5.0 1 +CX3 sp2_sp3_2 H21 N1 C1 C2 120.000 20.0 6 +CX3 sp3_sp3_7 N2 C3 C4 N3 180.000 10.0 3 +CX3 sp2_sp3_3 H22 N3 C4 C3 120.000 20.0 6 +CX3 const_1 C10 C11 C13 C14 0.000 0.0 1 +CX3 const_2 C16 C10 C11 C13 0.000 0.0 1 +CX3 const_3 C16 C10 C9 C19 0.000 0.0 1 +CX3 const_4 C9 C10 C16 C17 0.000 0.0 1 +CX3 sp2_sp2_4 O1 C8 C9 C19 0.000 5.0 1 +CX3 const_5 C18 C19 C9 C10 0.000 0.0 1 +CX3 const_6 C17 C18 C19 C9 0.000 0.0 1 +CX3 const_7 C16 C17 C18 C19 0.000 0.0 1 +CX3 const_8 C15 C16 C17 C18 180.000 0.0 1 +CX3 const_9 C14 C15 C16 C17 180.000 0.0 1 +CX3 const_10 C13 C14 C15 C16 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +CX3 chir_1 N2 C3 C2 C5 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +CX3 plan-1 C10 0.020 +CX3 plan-1 C11 0.020 +CX3 plan-1 C12 0.020 +CX3 plan-1 C13 0.020 +CX3 plan-1 C14 0.020 +CX3 plan-1 C15 0.020 +CX3 plan-1 C16 0.020 +CX3 plan-1 C17 0.020 +CX3 plan-1 C9 0.020 +CX3 plan-1 H4 0.020 +CX3 plan-1 H5 0.020 +CX3 plan-1 H6 0.020 +CX3 plan-2 C10 0.020 +CX3 plan-2 C11 0.020 +CX3 plan-2 C15 0.020 +CX3 plan-2 C16 0.020 +CX3 plan-2 C17 0.020 +CX3 plan-2 C18 0.020 +CX3 plan-2 C19 0.020 +CX3 plan-2 C8 0.020 +CX3 plan-2 C9 0.020 +CX3 plan-2 H1 0.020 +CX3 plan-2 H2 0.020 +CX3 plan-2 H3 0.020 +CX3 plan-3 C11 0.020 +CX3 plan-3 C12 0.020 +CX3 plan-3 N4 0.020 +CX3 plan-3 O2 0.020 +CX3 plan-4 C12 0.020 +CX3 plan-4 C7 0.020 +CX3 plan-4 C8 0.020 +CX3 plan-4 N4 0.020 +CX3 plan-5 C8 0.020 +CX3 plan-5 C9 0.020 +CX3 plan-5 N4 0.020 +CX3 plan-5 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CX3 ring-1 C11 YES +CX3 ring-1 C10 YES +CX3 ring-1 C16 YES +CX3 ring-1 C15 YES +CX3 ring-1 C13 YES +CX3 ring-1 C14 YES +CX3 ring-2 C12 NO +CX3 ring-2 C11 NO +CX3 ring-2 C10 NO +CX3 ring-2 C9 NO +CX3 ring-2 N4 NO +CX3 ring-2 C8 NO +CX3 ring-3 C10 YES +CX3 ring-3 C9 YES +CX3 ring-3 C19 YES +CX3 ring-3 C18 YES +CX3 ring-3 C17 YES +CX3 ring-3 C16 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CX3 acedrg 311 'dictionary generator' +CX3 'acedrg_database' 12 'data source' +CX3 rdkit 2019.09.1 'Chemoinformatics tool' +CX3 servalcat 0.4.93 'optimization tool' +CX3 metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CX8.cif b/c/CX8.cif new file mode 100644 index 000000000..4832e622a --- /dev/null +++ b/c/CX8.cif @@ -0,0 +1,396 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +CX8 CX8 . NON-POLYMER 46 25 . + +data_comp_CX8 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +CX8 PT1 PT1 PT PT 3.00 -5.244 8.125 -97.325 +CX8 O2 O2 O O 0 -0.207 6.804 -97.494 +CX8 C12 C12 C CR6 0 -0.773 7.733 -96.925 +CX8 C11 C11 C CR66 0 -0.430 9.145 -97.208 +CX8 C10 C10 C C 0 -1.106 10.187 -96.544 +CX8 C9 C9 C CR66 0 -2.113 9.898 -95.604 +CX8 C19 C19 C CR16 0 -2.764 10.934 -94.963 +CX8 C18 C18 C CR16 0 -2.433 12.267 -95.238 +CX8 C17 C17 C CR16 0 -1.462 12.561 -96.143 +CX8 C16 C16 C CR66 0 -0.768 11.539 -96.825 +CX8 C15 C15 C CR16 0 0.246 11.796 -97.772 +CX8 C13 C13 C CR16 0 0.554 9.448 -98.128 +CX8 C14 C14 C CR16 0 0.889 10.780 -98.406 +CX8 N4 N4 N NR6 0 -1.779 7.487 -95.982 +CX8 C8 C8 C CR6 0 -2.476 8.494 -95.304 +CX8 O1 O1 O O 0 -3.359 8.211 -94.501 +CX8 C7 C7 C CH2 0 -2.141 6.068 -95.695 +CX8 C6 C6 C CH2 0 -3.191 5.507 -96.667 +CX8 C5 C5 C CH2 0 -4.578 5.345 -96.088 +CX8 N1 N1 N N -1 -5.275 6.649 -95.828 +CX8 C1 C1 C CH2 0 -6.620 6.641 -95.198 +CX8 C2 C2 C CH2 0 -7.541 7.615 -95.874 +CX8 N2 N2 N N -1 -6.811 8.840 -96.267 +CX8 C3 C3 C CH2 0 -7.509 9.759 -97.195 +CX8 C4 C4 C CH2 0 -6.517 10.589 -97.951 +CX8 N3 N3 N NH1 -1 -5.533 9.753 -98.608 +CX8 H1 H1 H H 0 -3.437 10.746 -94.336 +CX8 H2 H2 H H 0 -2.885 12.962 -94.794 +CX8 H3 H3 H H 0 -1.248 13.463 -96.320 +CX8 H4 H4 H H 0 0.480 12.690 -97.968 +CX8 H5 H5 H H 0 1.007 8.756 -98.573 +CX8 H6 H6 H H 0 1.562 10.971 -99.034 +CX8 H7 H7 H H 0 -1.333 5.508 -95.757 +CX8 H8 H8 H H 0 -2.469 5.991 -94.769 +CX8 H9 H9 H H 0 -3.243 6.091 -97.450 +CX8 H10 H10 H H 0 -2.886 4.633 -96.985 +CX8 H11 H11 H H 0 -4.521 4.834 -95.255 +CX8 H12 H12 H H 0 -5.117 4.810 -96.705 +CX8 H13 H13 H H 0 -6.532 6.879 -94.252 +CX8 H14 H14 H H 0 -7.007 5.741 -95.250 +CX8 H15 H15 H H 0 -7.933 7.192 -96.668 +CX8 H16 H16 H H 0 -8.271 7.854 -95.265 +CX8 H17 H17 H H 0 -8.054 9.246 -97.831 +CX8 H18 H18 H H 0 -8.106 10.344 -96.684 +CX8 H19 H19 H H 0 -6.973 11.149 -98.587 +CX8 H20 H20 H H 0 -6.093 11.216 -97.357 +CX8 H21 H21 H H 0 -5.797 9.444 -99.385 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CX8 O2 O(C[6]C[6,6a]N[6]) +CX8 C12 C[6](C[6,6a]C[6,6a,6a]C[6a])(N[6]C[6]C)(O){1|H<1>,1|O<1>,3|C<3>} +CX8 C11 C[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]H)(C[6]N[6]O){1|C<4>,1|H<1>,4|C<3>} +CX8 C10 C[6,6a,6a](C[6,6a]C[6a]C[6])2(C[6a,6a]C[6a]2){1|N<3>,2|C<3>,2|O<1>,4|H<1>} +CX8 C9 C[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]H)(C[6]N[6]O){1|C<4>,1|H<1>,4|C<3>} +CX8 C19 C[6a](C[6,6a]C[6,6a,6a]C[6])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>} +CX8 C18 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6,6a]H)(H){3|C<3>} +CX8 C17 C[6a](C[6a,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +CX8 C16 C[6a,6a](C[6,6a,6a]C[6,6a]2)(C[6a]C[6a]H)2{2|H<1>,4|C<3>} +CX8 C15 C[6a](C[6a,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +CX8 C13 C[6a](C[6,6a]C[6,6a,6a]C[6])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>} +CX8 C14 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6,6a]H)(H){3|C<3>} +CX8 N4 N[6](C[6]C[6,6a]O)2(CCHH){3|C<3>} +CX8 C8 C[6](C[6,6a]C[6,6a,6a]C[6a])(N[6]C[6]C)(O){1|H<1>,1|O<1>,3|C<3>} +CX8 O1 O(C[6]C[6,6a]N[6]) +CX8 C7 C(N[6]C[6]2)(CCHH)(H)2 +CX8 C6 C(CN[6]HH)(CHHN)(H)2 +CX8 C5 C(CCHH)(NC)(H)2 +CX8 N1 N(CCHH)2 +CX8 C1 C(CHHN)(NC)(H)2 +CX8 C2 C(CHHN)(NC)(H)2 +CX8 N2 N(CCHH)2 +CX8 C3 C(CHHN)(NC)(H)2 +CX8 C4 C(CHHN)(NH)(H)2 +CX8 N3 N(CCHH)(H) +CX8 H1 H(C[6a]C[6,6a]C[6a]) +CX8 H2 H(C[6a]C[6a]2) +CX8 H3 H(C[6a]C[6a,6a]C[6a]) +CX8 H4 H(C[6a]C[6a,6a]C[6a]) +CX8 H5 H(C[6a]C[6,6a]C[6a]) +CX8 H6 H(C[6a]C[6a]2) +CX8 H7 H(CN[6]CH) +CX8 H8 H(CN[6]CH) +CX8 H9 H(CCCH) +CX8 H10 H(CCCH) +CX8 H11 H(CCHN) +CX8 H12 H(CCHN) +CX8 H13 H(CCHN) +CX8 H14 H(CCHN) +CX8 H15 H(CCHN) +CX8 H16 H(CCHN) +CX8 H17 H(CCHN) +CX8 H18 H(CCHN) +CX8 H19 H(CCHN) +CX8 H20 H(CCHN) +CX8 H21 H(NC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +CX8 N3 PT1 SINGLE n 2.1 0.05 2.1 0.05 +CX8 PT1 N2 SINGLE n 2.1 0.05 2.1 0.05 +CX8 PT1 N1 SINGLE n 2.1 0.05 2.1 0.05 +CX8 C13 C14 SINGLE y 1.401 0.0101 1.401 0.0101 +CX8 C15 C14 DOUBLE y 1.361 0.0117 1.361 0.0117 +CX8 C11 C13 DOUBLE y 1.377 0.0100 1.377 0.0100 +CX8 C16 C15 SINGLE y 1.412 0.0100 1.412 0.0100 +CX8 C4 N3 SINGLE n 1.443 0.0200 1.443 0.0200 +CX8 O2 C12 DOUBLE n 1.220 0.0136 1.220 0.0136 +CX8 C12 C11 SINGLE n 1.475 0.0100 1.475 0.0100 +CX8 C11 C10 SINGLE y 1.409 0.0100 1.409 0.0100 +CX8 C3 C4 SINGLE n 1.494 0.0200 1.494 0.0200 +CX8 N2 C3 SINGLE n 1.467 0.0200 1.467 0.0200 +CX8 C12 N4 SINGLE n 1.388 0.0104 1.388 0.0104 +CX8 C10 C16 SINGLE y 1.421 0.0100 1.421 0.0100 +CX8 C17 C16 DOUBLE y 1.412 0.0100 1.412 0.0100 +CX8 C6 C5 SINGLE n 1.508 0.0103 1.508 0.0103 +CX8 C7 C6 SINGLE n 1.519 0.0178 1.519 0.0178 +CX8 C5 N1 SINGLE n 1.488 0.0200 1.488 0.0200 +CX8 C10 C9 DOUBLE y 1.409 0.0100 1.409 0.0100 +CX8 C2 N2 SINGLE n 1.467 0.0200 1.467 0.0200 +CX8 C18 C17 SINGLE y 1.361 0.0117 1.361 0.0117 +CX8 N1 C1 SINGLE n 1.467 0.0200 1.467 0.0200 +CX8 C1 C2 SINGLE n 1.494 0.0200 1.494 0.0200 +CX8 N4 C7 SINGLE n 1.476 0.0115 1.476 0.0115 +CX8 N4 C8 SINGLE n 1.388 0.0104 1.388 0.0104 +CX8 C9 C8 SINGLE n 1.475 0.0100 1.475 0.0100 +CX8 C9 C19 SINGLE y 1.377 0.0100 1.377 0.0100 +CX8 C8 O1 DOUBLE n 1.220 0.0136 1.220 0.0136 +CX8 C19 C18 DOUBLE y 1.401 0.0101 1.401 0.0101 +CX8 C19 H1 SINGLE n 1.085 0.0150 0.939 0.0153 +CX8 C18 H2 SINGLE n 1.085 0.0150 0.940 0.0165 +CX8 C17 H3 SINGLE n 1.085 0.0150 0.944 0.0177 +CX8 C15 H4 SINGLE n 1.085 0.0150 0.944 0.0177 +CX8 C13 H5 SINGLE n 1.085 0.0150 0.939 0.0153 +CX8 C14 H6 SINGLE n 1.085 0.0150 0.940 0.0165 +CX8 C7 H7 SINGLE n 1.092 0.0100 0.985 0.0122 +CX8 C7 H8 SINGLE n 1.092 0.0100 0.985 0.0122 +CX8 C6 H9 SINGLE n 1.092 0.0100 0.979 0.0200 +CX8 C6 H10 SINGLE n 1.092 0.0100 0.979 0.0200 +CX8 C5 H11 SINGLE n 1.092 0.0100 0.978 0.0136 +CX8 C5 H12 SINGLE n 1.092 0.0100 0.978 0.0136 +CX8 C1 H13 SINGLE n 1.092 0.0100 0.980 0.0171 +CX8 C1 H14 SINGLE n 1.092 0.0100 0.980 0.0171 +CX8 C2 H15 SINGLE n 1.092 0.0100 0.980 0.0171 +CX8 C2 H16 SINGLE n 1.092 0.0100 0.980 0.0171 +CX8 C3 H17 SINGLE n 1.092 0.0100 0.980 0.0171 +CX8 C3 H18 SINGLE n 1.092 0.0100 0.980 0.0171 +CX8 C4 H19 SINGLE n 1.092 0.0100 0.962 0.0200 +CX8 C4 H20 SINGLE n 1.092 0.0100 0.962 0.0200 +CX8 N3 H21 SINGLE n 1.013 0.0120 0.876 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +CX8 PT1 N3 C4 109.47 5.0 +CX8 PT1 N3 H21 109.47 5.0 +CX8 PT1 N2 C3 109.47 5.0 +CX8 PT1 N2 C2 109.47 5.0 +CX8 PT1 N1 C5 109.47 5.0 +CX8 PT1 N1 C1 109.47 5.0 +CX8 O2 C12 C11 122.813 1.50 +CX8 O2 C12 N4 120.091 1.50 +CX8 C11 C12 N4 117.096 1.50 +CX8 C13 C11 C12 119.454 1.50 +CX8 C13 C11 C10 120.331 1.50 +CX8 C12 C11 C10 120.215 1.50 +CX8 C11 C10 C16 119.731 1.50 +CX8 C11 C10 C9 120.610 1.50 +CX8 C16 C10 C9 119.731 1.50 +CX8 C10 C9 C8 120.215 1.50 +CX8 C10 C9 C19 120.331 1.50 +CX8 C8 C9 C19 119.454 1.50 +CX8 C9 C19 C18 120.386 1.50 +CX8 C9 C19 H1 119.697 1.50 +CX8 C18 C19 H1 119.918 1.50 +CX8 C17 C18 C19 120.109 1.50 +CX8 C17 C18 H2 119.988 1.50 +CX8 C19 C18 H2 119.903 1.50 +CX8 C16 C17 C18 121.057 1.50 +CX8 C16 C17 H3 119.369 1.50 +CX8 C18 C17 H3 119.574 1.50 +CX8 C15 C16 C10 118.386 1.50 +CX8 C15 C16 C17 123.227 1.72 +CX8 C10 C16 C17 118.386 1.50 +CX8 C14 C15 C16 121.057 1.50 +CX8 C14 C15 H4 119.574 1.50 +CX8 C16 C15 H4 119.369 1.50 +CX8 C14 C13 C11 120.386 1.50 +CX8 C14 C13 H5 119.918 1.50 +CX8 C11 C13 H5 119.697 1.50 +CX8 C13 C14 C15 120.109 1.50 +CX8 C13 C14 H6 119.903 1.50 +CX8 C15 C14 H6 119.988 1.50 +CX8 C12 N4 C7 117.617 1.50 +CX8 C12 N4 C8 124.766 1.50 +CX8 C7 N4 C8 117.617 1.50 +CX8 N4 C8 C9 117.096 1.50 +CX8 N4 C8 O1 120.091 1.50 +CX8 C9 C8 O1 122.813 1.50 +CX8 C6 C7 N4 112.114 2.61 +CX8 C6 C7 H7 109.014 1.83 +CX8 C6 C7 H8 109.014 1.83 +CX8 N4 C7 H7 109.000 1.50 +CX8 N4 C7 H8 109.000 1.50 +CX8 H7 C7 H8 107.914 1.50 +CX8 C5 C6 C7 113.120 1.50 +CX8 C5 C6 H9 109.030 1.50 +CX8 C5 C6 H10 109.030 1.50 +CX8 C7 C6 H9 109.247 1.50 +CX8 C7 C6 H10 109.247 1.50 +CX8 H9 C6 H10 107.570 1.50 +CX8 C6 C5 N1 109.999 3.00 +CX8 C6 C5 H11 109.275 1.50 +CX8 C6 C5 H12 109.275 1.50 +CX8 N1 C5 H11 109.670 1.57 +CX8 N1 C5 H12 109.670 1.57 +CX8 H11 C5 H12 108.186 3.00 +CX8 C5 N1 C1 114.632 3.00 +CX8 N1 C1 C2 110.867 1.50 +CX8 N1 C1 H13 109.354 1.50 +CX8 N1 C1 H14 109.354 1.50 +CX8 C2 C1 H13 109.660 1.50 +CX8 C2 C1 H14 109.660 1.50 +CX8 H13 C1 H14 108.181 1.50 +CX8 N2 C2 C1 110.867 1.50 +CX8 N2 C2 H15 109.354 1.50 +CX8 N2 C2 H16 109.354 1.50 +CX8 C1 C2 H15 109.660 1.50 +CX8 C1 C2 H16 109.660 1.50 +CX8 H15 C2 H16 108.181 1.50 +CX8 C3 N2 C2 114.181 1.50 +CX8 C4 C3 N2 110.867 1.50 +CX8 C4 C3 H17 109.662 1.50 +CX8 C4 C3 H18 109.662 1.50 +CX8 N2 C3 H17 109.354 1.50 +CX8 N2 C3 H18 109.354 1.50 +CX8 H17 C3 H18 108.181 1.50 +CX8 N3 C4 C3 109.146 3.00 +CX8 N3 C4 H19 109.674 3.00 +CX8 N3 C4 H20 109.674 3.00 +CX8 C3 C4 H19 109.662 1.50 +CX8 C3 C4 H20 109.662 1.50 +CX8 H19 C4 H20 102.545 3.00 +CX8 C4 N3 H21 113.646 3.00 +CX8 N3 PT1 N2 90.0 5.0 +CX8 N3 PT1 N1 180.0 5.0 +CX8 N2 PT1 N1 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +CX8 const_0 C11 C13 C14 C15 0.000 0.0 1 +CX8 sp2_sp2_1 O1 C8 N4 C7 0.000 5.0 1 +CX8 sp2_sp3_1 C12 N4 C7 C6 -90.000 20.0 6 +CX8 sp3_sp3_1 C5 C6 C7 N4 180.000 10.0 3 +CX8 sp3_sp3_2 N1 C5 C6 C7 180.000 10.0 3 +CX8 sp2_sp3_2 C1 N1 C5 C6 120.000 20.0 6 +CX8 sp2_sp3_3 C5 N1 C1 C2 120.000 20.0 6 +CX8 sp3_sp3_3 N1 C1 C2 N2 180.000 10.0 3 +CX8 sp2_sp2_2 O2 C12 N4 C7 0.000 5.0 1 +CX8 sp2_sp2_3 C13 C11 C12 O2 0.000 5.0 1 +CX8 sp2_sp3_4 C3 N2 C2 C1 120.000 20.0 6 +CX8 sp2_sp3_5 C2 N2 C3 C4 120.000 20.0 6 +CX8 sp3_sp3_4 N2 C3 C4 N3 180.000 10.0 3 +CX8 sp2_sp3_6 H21 N3 C4 C3 120.000 20.0 6 +CX8 const_1 C12 C11 C13 C14 180.000 0.0 1 +CX8 const_2 C16 C10 C11 C13 0.000 0.0 1 +CX8 const_3 C11 C10 C9 C8 0.000 0.0 1 +CX8 const_4 C11 C10 C16 C15 0.000 0.0 1 +CX8 sp2_sp2_4 O1 C8 C9 C10 180.000 5.0 1 +CX8 const_5 C18 C19 C9 C10 0.000 0.0 1 +CX8 const_6 C17 C18 C19 C9 0.000 0.0 1 +CX8 const_7 C16 C17 C18 C19 0.000 0.0 1 +CX8 const_8 C15 C16 C17 C18 180.000 0.0 1 +CX8 const_9 C14 C15 C16 C10 0.000 0.0 1 +CX8 const_10 C13 C14 C15 C16 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +CX8 plan-1 C10 0.020 +CX8 plan-1 C11 0.020 +CX8 plan-1 C12 0.020 +CX8 plan-1 C13 0.020 +CX8 plan-1 C14 0.020 +CX8 plan-1 C15 0.020 +CX8 plan-1 C16 0.020 +CX8 plan-1 C17 0.020 +CX8 plan-1 C9 0.020 +CX8 plan-1 H4 0.020 +CX8 plan-1 H5 0.020 +CX8 plan-1 H6 0.020 +CX8 plan-2 C10 0.020 +CX8 plan-2 C11 0.020 +CX8 plan-2 C15 0.020 +CX8 plan-2 C16 0.020 +CX8 plan-2 C17 0.020 +CX8 plan-2 C18 0.020 +CX8 plan-2 C19 0.020 +CX8 plan-2 C8 0.020 +CX8 plan-2 C9 0.020 +CX8 plan-2 H1 0.020 +CX8 plan-2 H2 0.020 +CX8 plan-2 H3 0.020 +CX8 plan-3 C11 0.020 +CX8 plan-3 C12 0.020 +CX8 plan-3 N4 0.020 +CX8 plan-3 O2 0.020 +CX8 plan-4 C12 0.020 +CX8 plan-4 C7 0.020 +CX8 plan-4 C8 0.020 +CX8 plan-4 N4 0.020 +CX8 plan-5 C8 0.020 +CX8 plan-5 C9 0.020 +CX8 plan-5 N4 0.020 +CX8 plan-5 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CX8 ring-1 C11 YES +CX8 ring-1 C10 YES +CX8 ring-1 C16 YES +CX8 ring-1 C15 YES +CX8 ring-1 C13 YES +CX8 ring-1 C14 YES +CX8 ring-2 C12 NO +CX8 ring-2 C11 NO +CX8 ring-2 C10 NO +CX8 ring-2 C9 NO +CX8 ring-2 N4 NO +CX8 ring-2 C8 NO +CX8 ring-3 C10 YES +CX8 ring-3 C9 YES +CX8 ring-3 C19 YES +CX8 ring-3 C18 YES +CX8 ring-3 C17 YES +CX8 ring-3 C16 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CX8 acedrg 311 'dictionary generator' +CX8 'acedrg_database' 12 'data source' +CX8 rdkit 2019.09.1 'Chemoinformatics tool' +CX8 servalcat 0.4.93 'optimization tool' +CX8 metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CZL.cif b/c/CZL.cif new file mode 100644 index 000000000..3851b4722 --- /dev/null +++ b/c/CZL.cif @@ -0,0 +1,116 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +CZL CZL "L-Cluster (Fe8S9)" NON-POLYMER 9 0 . + +data_comp_CZL +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +CZL FE1 FE1 FE FE 0.00 9.268 41.277 5.630 +CZL FE2 FE2 FE FE 0.00 8.914 40.606 3.109 +CZL FE3 FE3 FE FE 0.00 10.693 39.149 5.046 +CZL FE4 FE4 FE FE 0.00 11.383 41.937 4.214 +CZL FE5 FE5 FE FE 0.00 13.020 40.835 1.857 +CZL FE6 FE6 FE FE 0.00 10.540 39.511 0.767 +CZL FE7 FE7 FE FE 0.00 12.335 38.043 2.681 +CZL FE8 FE8 FE FE 0.00 13.008 38.758 0.244 +CZL S1A S1A S S -2.00 9.324 42.764 3.707 +CZL S1B S1B S S -2.00 12.029 40.942 -0.189 +CZL S2A S2A S S -2.00 8.431 39.153 4.792 +CZL S2B S2B S S -2.00 8.291 40.102 0.921 +CZL S3A S3A S S -2.00 13.271 42.769 3.132 +CZL S3B S3B S S -2.00 11.151 37.322 0.876 +CZL S4A S4A S S -2.00 11.593 40.879 6.218 +CZL S4B S4B S S -2.00 14.343 39.028 2.258 +CZL S5A S5A S S -2.00 11.890 37.165 4.793 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +CZL S1A FE1 SING 2.33 0.1 2.33 0.1 +CZL S2A FE1 SING 2.33 0.1 2.33 0.1 +CZL FE1 S4A SING 2.33 0.1 2.33 0.1 +CZL S2B FE2 SING 2.33 0.1 2.33 0.1 +CZL FE2 S1A SING 2.33 0.1 2.33 0.1 +CZL FE2 S2A SING 2.33 0.1 2.33 0.1 +CZL FE3 S2A SING 2.33 0.1 2.33 0.1 +CZL FE3 S5A SING 2.33 0.1 2.33 0.1 +CZL FE3 S4A SING 2.33 0.1 2.33 0.1 +CZL S3A FE4 SING 2.33 0.1 2.33 0.1 +CZL S1A FE4 SING 2.33 0.1 2.33 0.1 +CZL FE4 S4A SING 2.33 0.1 2.33 0.1 +CZL S1B FE5 SING 2.33 0.1 2.33 0.1 +CZL FE5 S4B SING 2.33 0.1 2.33 0.1 +CZL FE5 S3A SING 2.33 0.1 2.33 0.1 +CZL S1B FE6 SING 2.33 0.1 2.33 0.1 +CZL S3B FE6 SING 2.33 0.1 2.33 0.1 +CZL FE6 S2B SING 2.33 0.1 2.33 0.1 +CZL S3B FE7 SING 2.33 0.1 2.33 0.1 +CZL S4B FE7 SING 2.33 0.1 2.33 0.1 +CZL FE7 S5A SING 2.33 0.1 2.33 0.1 +CZL S1B FE8 SING 2.33 0.1 2.33 0.1 +CZL FE8 S3B SING 2.33 0.1 2.33 0.1 +CZL FE8 S4B SING 2.33 0.1 2.33 0.1 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CZL acedrg 311 'dictionary generator' +CZL 'acedrg_database' 12 'data source' +CZL rdkit 2019.09.1 'Chemoinformatics tool' +CZL metalCoord 0.1.63 'metal coordination analysis' +CZL servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +CZL S2A FE1 S1A 101.54 5.0 +CZL S2A FE1 S4A 101.54 5.0 +CZL S1A FE1 S4A 101.53 5.0 +CZL S2A FE2 S1A 120.0 5.0 +CZL S2A FE2 S2B 120.0 5.0 +CZL S1A FE2 S2B 120.0 5.0 +CZL S2A FE3 S5A 120.0 5.0 +CZL S2A FE3 S4A 120.0 5.0 +CZL S5A FE3 S4A 120.0 5.0 +CZL S1A FE4 S3A 120.0 5.0 +CZL S1A FE4 S4A 120.0 5.0 +CZL S3A FE4 S4A 120.0 5.0 +CZL S1B FE5 S4B 120.0 5.0 +CZL S1B FE5 S3A 120.0 5.0 +CZL S4B FE5 S3A 120.0 5.0 +CZL S1B FE6 S3B 120.0 5.0 +CZL S1B FE6 S2B 120.0 5.0 +CZL S3B FE6 S2B 120.0 5.0 +CZL S3B FE7 S4B 120.0 5.0 +CZL S3B FE7 S5A 120.0 5.0 +CZL S4B FE7 S5A 120.0 5.0 +CZL S1B FE8 S3B 101.53 5.0 +CZL S1B FE8 S4B 101.54 5.0 +CZL S3B FE8 S4B 101.54 5.0 diff --git a/d/D0X.cif b/d/D0X.cif new file mode 100644 index 000000000..472cf0bdc --- /dev/null +++ b/d/D0X.cif @@ -0,0 +1,395 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +D0X D0X "[Ru(eta(6)-p-cymene)Cl-2(pta)" NON-POLYMER 42 20 . + +data_comp_D0X +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +D0X RU RU RU RU 6.00 1.470 -0.179 -2.737 +D0X C1 C1 C CH3 0 4.363 0.991 -4.001 +D0X C2 C2 C CR6 0 2.926 0.620 -4.182 +D0X C3 C3 C CR6 -1 1.909 1.571 -3.976 +D0X C4 C4 C CR6 -1 0.565 1.208 -4.154 +D0X C5 C5 C CR6 0 0.222 -0.099 -4.544 +D0X C6 C6 C CH1 0 -1.251 -0.445 -4.733 +D0X C7 C7 C CH3 0 -1.535 -1.017 -6.131 +D0X N1 N1 N N30 0 -1.606 0.834 1.179 +D0X C9 C9 C CR6 -1 1.254 -1.041 -4.756 +D0X N2 N2 N N30 0 -0.596 -1.424 1.339 +D0X C10 C10 C CR6 -1 2.595 -0.683 -4.589 +D0X C16 C16 C CH2 0 -1.235 1.068 -0.236 +D0X C17 C17 C CH2 0 -0.557 1.327 2.102 +D0X C18 C18 C CH2 0 1.370 0.777 0.705 +D0X N3 N3 N N30 0 0.714 0.571 2.014 +D0X P1 P1 P P1 -2 0.343 0.209 -0.746 +D0X C20 C20 C CH2 0 -0.105 -1.465 -0.055 +D0X C21 C21 C CH2 0 0.429 -0.864 2.251 +D0X C19 C19 C CH2 0 -1.826 -0.606 1.449 +D0X C8 C8 C CH3 0 -1.753 -1.387 -3.630 +D0X H1 H1 H H 0 4.852 0.232 -3.641 +D0X H2 H2 H H 0 4.432 1.740 -3.385 +D0X H3 H3 H H 0 4.744 1.242 -4.859 +D0X H6 H6 H H 0 -1.782 0.390 -4.656 +D0X H8 H8 H H 0 -2.495 -1.108 -6.260 +D0X H9 H9 H H 0 -1.112 -1.889 -6.225 +D0X H10 H10 H H 0 -1.177 -0.415 -6.805 +D0X H15 H15 H H 0 -1.124 2.038 -0.386 +D0X H16 H16 H H 0 -1.966 0.751 -0.819 +D0X H17 H17 H H 0 -0.894 1.287 3.028 +D0X H18 H18 H H 0 -0.384 2.279 1.920 +D0X H19 H19 H H 0 2.227 0.286 0.689 +D0X H20 H20 H H 0 1.567 1.738 0.588 +D0X H22 H22 H H 0 -0.801 -1.862 -0.633 +D0X H23 H23 H H 0 0.694 -2.043 -0.101 +D0X H24 H24 H H 0 1.263 -1.381 2.162 +D0X H25 H25 H H 0 0.134 -0.986 3.183 +D0X H26 H26 H H 0 -2.507 -0.955 0.828 +D0X H27 H27 H H 0 -2.206 -0.712 2.353 +D0X H4 H4 H H 0 -1.591 -0.982 -2.762 +D0X H5 H5 H H 0 -1.280 -2.236 -3.682 +D0X H7 H7 H H 0 -2.708 -1.542 -3.738 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +D0X C1 C(C[6a]C[6a]2)(H)3 +D0X C2 C[6a](C[6a]C[6a])2(CH3){1|C<3>} +D0X C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]){1|C<2>,1|C<4>} +D0X C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]){1|C<2>,1|C<4>} +D0X C5 C[6a](C[6a]C[6a])2(CCCH){1|C<3>} +D0X C6 C(C[6a]C[6a]2)(CH3)2(H) +D0X C7 C(CC[6a]CH)(H)3 +D0X N1 N[3x6](C[6,6]N[3x6]HH)2(C[6,6]P[3x6]HH){3|C<4>} +D0X C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]){1|C<2>,1|C<4>} +D0X N2 N[3x6](C[6,6]N[3x6]HH)2(C[6,6]P[3x6]HH){3|C<4>} +D0X C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]){1|C<2>,1|C<4>} +D0X C16 C[6,6](N[3x6]C[6,6]2)(P[3x6]C[6,6]2)(H)2{2|N<3>,8|H<1>} +D0X C17 C[6,6](N[3x6]C[6,6]2)2(H)2{1|N<3>,1|P<3>,8|H<1>} +D0X C18 C[6,6](N[3x6]C[6,6]2)(P[3x6]C[6,6]2)(H)2{2|N<3>,8|H<1>} +D0X N3 N[3x6](C[6,6]N[3x6]HH)2(C[6,6]P[3x6]HH){3|C<4>} +D0X P1 P[3x6](C[6,6]N[3x6]HH)3{3|C<4>} +D0X C20 C[6,6](N[3x6]C[6,6]2)(P[3x6]C[6,6]2)(H)2{2|N<3>,8|H<1>} +D0X C21 C[6,6](N[3x6]C[6,6]2)2(H)2{1|N<3>,1|P<3>,8|H<1>} +D0X C19 C[6,6](N[3x6]C[6,6]2)2(H)2{1|N<3>,1|P<3>,8|H<1>} +D0X C8 C(CC[6a]CH)(H)3 +D0X H1 H(CC[6a]HH) +D0X H2 H(CC[6a]HH) +D0X H3 H(CC[6a]HH) +D0X H6 H(CC[6a]CC) +D0X H8 H(CCHH) +D0X H9 H(CCHH) +D0X H10 H(CCHH) +D0X H15 H(C[6,6]N[3x6]P[3x6]H) +D0X H16 H(C[6,6]N[3x6]P[3x6]H) +D0X H17 H(C[6,6]N[3x6]2H) +D0X H18 H(C[6,6]N[3x6]2H) +D0X H19 H(C[6,6]N[3x6]P[3x6]H) +D0X H20 H(C[6,6]N[3x6]P[3x6]H) +D0X H22 H(C[6,6]N[3x6]P[3x6]H) +D0X H23 H(C[6,6]N[3x6]P[3x6]H) +D0X H24 H(C[6,6]N[3x6]2H) +D0X H25 H(C[6,6]N[3x6]2H) +D0X H26 H(C[6,6]N[3x6]2H) +D0X H27 H(C[6,6]N[3x6]2H) +D0X H4 H(CCHH) +D0X H5 H(CCHH) +D0X H7 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +D0X C2 RU SINGLE n 2.21 0.03 2.21 0.03 +D0X C3 RU SINGLE n 2.2 0.02 2.2 0.02 +D0X C4 RU SINGLE n 2.2 0.03 2.2 0.03 +D0X C5 RU SINGLE n 2.2 0.03 2.2 0.03 +D0X C9 RU SINGLE n 2.22 0.03 2.22 0.03 +D0X C10 RU SINGLE n 2.24 0.02 2.24 0.02 +D0X P1 RU SINGLE n 2.32 0.01 2.32 0.01 +D0X C1 C2 SINGLE n 1.494 0.0100 1.494 0.0100 +D0X C2 C3 DOUBLE y 1.391 0.0200 1.391 0.0200 +D0X C2 C10 SINGLE y 1.391 0.0200 1.391 0.0200 +D0X C3 C4 SINGLE y 1.391 0.0200 1.391 0.0200 +D0X C4 C5 DOUBLE y 1.391 0.0200 1.391 0.0200 +D0X C5 C6 SINGLE n 1.519 0.0100 1.519 0.0100 +D0X C5 C9 SINGLE y 1.391 0.0200 1.391 0.0200 +D0X C6 C7 SINGLE n 1.526 0.0144 1.526 0.0144 +D0X N1 C16 SINGLE n 1.468 0.0100 1.468 0.0100 +D0X N1 C17 SINGLE n 1.468 0.0100 1.468 0.0100 +D0X N1 C19 SINGLE n 1.468 0.0100 1.468 0.0100 +D0X C9 C10 DOUBLE y 1.391 0.0200 1.391 0.0200 +D0X N2 C20 SINGLE n 1.468 0.0100 1.468 0.0100 +D0X N2 C21 SINGLE n 1.468 0.0100 1.468 0.0100 +D0X N2 C19 SINGLE n 1.468 0.0100 1.468 0.0100 +D0X C16 P1 SINGLE n 1.860 0.0100 1.860 0.0100 +D0X C17 N3 SINGLE n 1.468 0.0100 1.468 0.0100 +D0X C18 N3 SINGLE n 1.468 0.0100 1.468 0.0100 +D0X C18 P1 SINGLE n 1.860 0.0100 1.860 0.0100 +D0X N3 C21 SINGLE n 1.468 0.0100 1.468 0.0100 +D0X P1 C20 SINGLE n 1.860 0.0100 1.860 0.0100 +D0X C6 C8 SINGLE n 1.526 0.0144 1.526 0.0144 +D0X C1 H1 SINGLE n 1.092 0.0100 0.972 0.0144 +D0X C1 H2 SINGLE n 1.092 0.0100 0.972 0.0144 +D0X C1 H3 SINGLE n 1.092 0.0100 0.972 0.0144 +D0X C6 H6 SINGLE n 1.092 0.0100 0.993 0.0145 +D0X C7 H8 SINGLE n 1.092 0.0100 0.972 0.0148 +D0X C7 H9 SINGLE n 1.092 0.0100 0.972 0.0148 +D0X C7 H10 SINGLE n 1.092 0.0100 0.972 0.0148 +D0X C16 H15 SINGLE n 1.092 0.0100 0.987 0.0100 +D0X C16 H16 SINGLE n 1.092 0.0100 0.987 0.0100 +D0X C17 H17 SINGLE n 1.092 0.0100 0.984 0.0100 +D0X C17 H18 SINGLE n 1.092 0.0100 0.984 0.0100 +D0X C18 H19 SINGLE n 1.092 0.0100 0.987 0.0100 +D0X C18 H20 SINGLE n 1.092 0.0100 0.987 0.0100 +D0X C20 H22 SINGLE n 1.092 0.0100 0.987 0.0100 +D0X C20 H23 SINGLE n 1.092 0.0100 0.987 0.0100 +D0X C21 H24 SINGLE n 1.092 0.0100 0.984 0.0100 +D0X C21 H25 SINGLE n 1.092 0.0100 0.984 0.0100 +D0X C19 H26 SINGLE n 1.092 0.0100 0.984 0.0100 +D0X C19 H27 SINGLE n 1.092 0.0100 0.984 0.0100 +D0X C8 H4 SINGLE n 1.092 0.0100 0.972 0.0148 +D0X C8 H5 SINGLE n 1.092 0.0100 0.972 0.0148 +D0X C8 H7 SINGLE n 1.092 0.0100 0.972 0.0148 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +D0X RU P1 C16 109.47 5.0 +D0X RU P1 C18 109.47 5.0 +D0X RU P1 C20 109.47 5.0 +D0X C2 C1 H1 109.492 1.50 +D0X C2 C1 H2 109.492 1.50 +D0X C2 C1 H3 109.492 1.50 +D0X H1 C1 H2 109.334 1.91 +D0X H1 C1 H3 109.334 1.91 +D0X H2 C1 H3 109.334 1.91 +D0X C1 C2 C3 120.000 3.00 +D0X C1 C2 C10 120.000 3.00 +D0X C3 C2 C10 120.000 3.00 +D0X C2 C3 C4 120.000 3.00 +D0X C3 C4 C5 120.000 3.00 +D0X C4 C5 C6 120.000 3.00 +D0X C4 C5 C9 120.000 3.00 +D0X C6 C5 C9 120.000 3.00 +D0X C5 C6 C7 111.565 3.00 +D0X C5 C6 C8 111.565 3.00 +D0X C5 C6 H6 109.144 1.50 +D0X C7 C6 C8 110.205 1.68 +D0X C7 C6 H6 107.636 1.50 +D0X C8 C6 H6 107.636 1.50 +D0X C6 C7 H8 109.530 1.50 +D0X C6 C7 H9 109.530 1.50 +D0X C6 C7 H10 109.530 1.50 +D0X H8 C7 H9 109.394 1.50 +D0X H8 C7 H10 109.394 1.50 +D0X H9 C7 H10 109.394 1.50 +D0X C16 N1 C17 110.960 1.50 +D0X C16 N1 C19 110.960 1.50 +D0X C17 N1 C19 108.432 1.50 +D0X C5 C9 C10 120.000 3.00 +D0X C20 N2 C21 110.960 1.50 +D0X C20 N2 C19 110.960 1.50 +D0X C21 N2 C19 108.432 1.50 +D0X C2 C10 C9 120.000 3.00 +D0X N1 C16 P1 113.988 1.50 +D0X N1 C16 H15 108.491 1.50 +D0X N1 C16 H16 108.491 1.50 +D0X P1 C16 H15 107.377 2.51 +D0X P1 C16 H16 107.377 2.51 +D0X H15 C16 H16 108.112 3.00 +D0X N1 C17 N3 114.257 1.50 +D0X N1 C17 H17 108.669 1.50 +D0X N1 C17 H18 108.669 1.50 +D0X N3 C17 H17 108.669 1.50 +D0X N3 C17 H18 108.669 1.50 +D0X H17 C17 H18 108.293 3.00 +D0X N3 C18 P1 113.988 1.50 +D0X N3 C18 H19 108.491 1.50 +D0X N3 C18 H20 108.491 1.50 +D0X P1 C18 H19 107.377 2.51 +D0X P1 C18 H20 107.377 2.51 +D0X H19 C18 H20 108.112 3.00 +D0X C17 N3 C18 110.960 1.50 +D0X C17 N3 C21 108.432 1.50 +D0X C18 N3 C21 110.960 1.50 +D0X C16 P1 C18 95.997 1.50 +D0X C16 P1 C20 95.997 1.50 +D0X C18 P1 C20 95.997 1.50 +D0X N2 C20 P1 113.988 1.50 +D0X N2 C20 H22 108.491 1.50 +D0X N2 C20 H23 108.491 1.50 +D0X P1 C20 H22 107.377 2.51 +D0X P1 C20 H23 107.377 2.51 +D0X H22 C20 H23 108.112 3.00 +D0X N2 C21 N3 114.257 1.50 +D0X N2 C21 H24 108.669 1.50 +D0X N2 C21 H25 108.669 1.50 +D0X N3 C21 H24 108.669 1.50 +D0X N3 C21 H25 108.669 1.50 +D0X H24 C21 H25 108.293 3.00 +D0X N1 C19 N2 114.257 1.50 +D0X N1 C19 H26 108.669 1.50 +D0X N1 C19 H27 108.669 1.50 +D0X N2 C19 H26 108.669 1.50 +D0X N2 C19 H27 108.669 1.50 +D0X H26 C19 H27 108.293 3.00 +D0X C6 C8 H4 109.530 1.50 +D0X C6 C8 H5 109.530 1.50 +D0X C6 C8 H7 109.530 1.50 +D0X H4 C8 H5 109.394 1.50 +D0X H4 C8 H7 109.394 1.50 +D0X H5 C8 H7 109.394 1.50 +D0X C9 RU C3 79.77 1.54 +D0X C9 RU C4 67.35 1.3 +D0X C9 RU C5 37.6 0.6 +D0X C9 RU C2 67.19 0.75 +D0X C9 RU P1 144.37 16.83 +D0X C9 RU C10 36.75 0.88 +D0X C3 RU C4 37.67 1.06 +D0X C3 RU C5 68.13 1.4 +D0X C3 RU C2 37.58 0.63 +D0X C3 RU P1 102.26 10.8 +D0X C3 RU C10 67.04 0.72 +D0X C4 RU C5 37.59 0.92 +D0X C4 RU C2 67.69 1.4 +D0X C4 RU P1 93.88 3.33 +D0X C4 RU C10 79.0 1.07 +D0X C5 RU C2 80.33 1.65 +D0X C5 RU P1 110.86 12.37 +D0X C5 RU C10 67.11 0.79 +D0X C2 RU P1 131.61 16.72 +D0X C2 RU C10 37.13 0.87 +D0X P1 RU C10 158.02 6.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +D0X sp2_sp3_1 C3 C2 C1 H1 150.000 20.0 6 +D0X sp3_sp3_1 N1 C16 P1 C18 -60.000 10.0 3 +D0X sp3_sp3_2 N1 C17 N3 C18 60.000 10.0 3 +D0X sp3_sp3_3 P1 C18 N3 C17 -60.000 10.0 3 +D0X sp3_sp3_4 N3 C18 P1 C16 60.000 10.0 3 +D0X sp3_sp3_5 N2 C21 N3 C17 60.000 10.0 3 +D0X sp3_sp3_6 N2 C20 P1 C16 60.000 10.0 3 +D0X const_0 C9 C10 C2 C1 180.000 0.0 1 +D0X const_1 C1 C2 C3 C4 180.000 0.0 1 +D0X const_2 C2 C3 C4 C5 0.000 0.0 1 +D0X const_3 C3 C4 C5 C6 180.000 0.0 1 +D0X sp2_sp3_2 C4 C5 C6 C7 -90.000 20.0 6 +D0X const_4 C6 C5 C9 C10 180.000 0.0 1 +D0X sp3_sp3_7 C7 C6 C8 H4 180.000 10.0 3 +D0X sp3_sp3_8 C8 C6 C7 H8 60.000 10.0 3 +D0X sp3_sp3_9 P1 C16 N1 C17 60.000 10.0 3 +D0X sp3_sp3_10 N3 C17 N1 C16 60.000 10.0 3 +D0X sp3_sp3_11 N2 C19 N1 C16 180.000 10.0 3 +D0X const_5 C2 C10 C9 C5 0.000 0.0 1 +D0X sp3_sp3_12 P1 C20 N2 C21 -60.000 10.0 3 +D0X sp3_sp3_13 N3 C21 N2 C20 -60.000 10.0 3 +D0X sp3_sp3_14 N1 C19 N2 C20 60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +D0X chir_1 C6 C5 C7 C8 both +D0X chir_2 N1 C16 C17 C19 both +D0X chir_3 N2 C20 C21 C19 both +D0X chir_4 N3 C18 C17 C21 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +D0X plan-1 C1 0.020 +D0X plan-1 C10 0.020 +D0X plan-1 C2 0.020 +D0X plan-1 C3 0.020 +D0X plan-1 C4 0.020 +D0X plan-1 C5 0.020 +D0X plan-1 C6 0.020 +D0X plan-1 C9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +D0X ring-1 C2 YES +D0X ring-1 C3 YES +D0X ring-1 C4 YES +D0X ring-1 C5 YES +D0X ring-1 C9 YES +D0X ring-1 C10 YES +D0X ring-2 N1 NO +D0X ring-2 C16 NO +D0X ring-2 C17 NO +D0X ring-2 C18 NO +D0X ring-2 N3 NO +D0X ring-2 P1 NO +D0X ring-3 N1 NO +D0X ring-3 N2 NO +D0X ring-3 C16 NO +D0X ring-3 P1 NO +D0X ring-3 C20 NO +D0X ring-3 C19 NO +D0X ring-4 N1 NO +D0X ring-4 N2 NO +D0X ring-4 C17 NO +D0X ring-4 N3 NO +D0X ring-4 C21 NO +D0X ring-4 C19 NO +D0X ring-5 N2 NO +D0X ring-5 C18 NO +D0X ring-5 N3 NO +D0X ring-5 P1 NO +D0X ring-5 C20 NO +D0X ring-5 C21 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +D0X acedrg 311 'dictionary generator' +D0X 'acedrg_database' 12 'data source' +D0X rdkit 2019.09.1 'Chemoinformatics tool' +D0X servalcat 0.4.93 'optimization tool' +D0X metalCoord 0.1.63 'metal coordination analysis' diff --git a/d/D1O.cif b/d/D1O.cif new file mode 100644 index 000000000..c3864dd31 --- /dev/null +++ b/d/D1O.cif @@ -0,0 +1,228 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +D1O D1O "tri-(mi2-acetato-(O, O')-diaqua-dirhodium(II, II)" NON-POLYMER 28 14 . + +data_comp_D1O +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +D1O RH1 RH1 RH RH 4.00 12.334 5.646 20.086 +D1O RH2 RH2 RH RH 4.00 11.322 7.390 20.912 +D1O C1 C1 C CH1 0 14.155 7.286 22.145 +D1O C2 C2 C CH3 0 14.924 7.504 23.374 +D1O C3 C3 C CH1 0 13.144 8.589 18.789 +D1O C4 C4 C CH3 0 13.298 9.270 17.500 +D1O C5 C5 C CH1 0 10.195 4.848 22.174 +D1O C6 C6 C CH3 0 9.800 4.046 23.336 +D1O O1 O1 O OC -1 13.716 5.951 22.002 +D1O O2 O2 O OC -1 13.007 8.115 22.066 +D1O O3 O3 O O -1 11.086 5.095 18.164 +D1O O4 O4 O O -1 9.540 6.965 19.877 +D1O O0 O0 O OC -1 11.129 4.178 21.347 +D1O O9 O9 O OC -1 10.763 6.095 22.546 +D1O O7 O7 O OC -1 13.577 7.239 18.740 +D1O O8 O8 O OC -1 11.804 8.619 19.248 +D1O H1 H1 H H 0 14.732 7.498 21.390 +D1O H2 H2 H H 0 15.718 6.946 23.360 +D1O H3 H3 H H 0 14.377 7.273 24.142 +D1O H4 H4 H H 0 15.184 8.438 23.430 +D1O H5 H5 H H 0 13.695 9.057 19.440 +D1O H6 H6 H H 0 12.752 8.825 16.832 +D1O H7 H7 H H 0 14.231 9.240 17.230 +D1O H8 H8 H H 0 13.015 10.195 17.588 +D1O H9 H9 H H 0 9.392 5.016 21.653 +D1O H10 H10 H H 0 10.582 3.860 23.882 +D1O H11 H11 H H 0 9.410 3.210 23.032 +D1O H12 H12 H H 0 9.147 4.538 23.860 +D1O H13 H13 H H 0 10.302 4.813 18.400 +D1O H14 H14 H H 0 8.864 7.088 20.404 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +D1O C1 C(CH3)(H)(O)2 +D1O C2 C(CHOO)(H)3 +D1O C3 C(CH3)(H)(O)2 +D1O C4 C(CHOO)(H)3 +D1O C5 C(CH3)(H)(O)2 +D1O C6 C(CHOO)(H)3 +D1O O1 O(CCHO) +D1O O2 O(CCHO) +D1O O3 O(H) +D1O O4 O(H) +D1O O0 O(CCHO) +D1O O9 O(CCHO) +D1O O7 O(CCHO) +D1O O8 O(CCHO) +D1O H1 H(CCOO) +D1O H2 H(CCHH) +D1O H3 H(CCHH) +D1O H4 H(CCHH) +D1O H5 H(CCOO) +D1O H6 H(CCHH) +D1O H7 H(CCHH) +D1O H8 H(CCHH) +D1O H9 H(CCOO) +D1O H10 H(CCHH) +D1O H11 H(CCHH) +D1O H12 H(CCHH) +D1O H13 H(O) +D1O H14 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +D1O O3 RH1 SINGLE n 2.29 0.16 2.29 0.16 +D1O O7 RH1 SINGLE n 2.29 0.16 2.29 0.16 +D1O O8 RH2 SINGLE n 2.09 0.08 2.09 0.08 +D1O O4 RH2 SINGLE n 2.09 0.08 2.09 0.08 +D1O RH1 O0 SINGLE n 2.29 0.16 2.29 0.16 +D1O RH1 O1 SINGLE n 2.29 0.16 2.29 0.16 +D1O RH2 O2 SINGLE n 2.09 0.08 2.09 0.08 +D1O RH2 O9 SINGLE n 2.09 0.08 2.09 0.08 +D1O C3 C4 SINGLE n 1.467 0.0200 1.467 0.0200 +D1O C3 O7 SINGLE n 1.416 0.0200 1.416 0.0200 +D1O C3 O8 SINGLE n 1.416 0.0200 1.416 0.0200 +D1O C5 O0 SINGLE n 1.416 0.0200 1.416 0.0200 +D1O C1 O1 SINGLE n 1.416 0.0200 1.416 0.0200 +D1O C5 O9 SINGLE n 1.416 0.0200 1.416 0.0200 +D1O C5 C6 SINGLE n 1.467 0.0200 1.467 0.0200 +D1O C1 O2 SINGLE n 1.416 0.0200 1.416 0.0200 +D1O C1 C2 SINGLE n 1.467 0.0200 1.467 0.0200 +D1O C1 H1 SINGLE n 1.092 0.0100 0.973 0.0153 +D1O C2 H2 SINGLE n 1.092 0.0100 0.971 0.0142 +D1O C2 H3 SINGLE n 1.092 0.0100 0.971 0.0142 +D1O C2 H4 SINGLE n 1.092 0.0100 0.971 0.0142 +D1O C3 H5 SINGLE n 1.092 0.0100 0.973 0.0153 +D1O C4 H6 SINGLE n 1.092 0.0100 0.971 0.0142 +D1O C4 H7 SINGLE n 1.092 0.0100 0.971 0.0142 +D1O C4 H8 SINGLE n 1.092 0.0100 0.971 0.0142 +D1O C5 H9 SINGLE n 1.092 0.0100 0.973 0.0153 +D1O C6 H10 SINGLE n 1.092 0.0100 0.971 0.0142 +D1O C6 H11 SINGLE n 1.092 0.0100 0.971 0.0142 +D1O C6 H12 SINGLE n 1.092 0.0100 0.971 0.0142 +D1O O3 H13 SINGLE n 0.972 0.0180 0.866 0.0200 +D1O O4 H14 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +D1O RH1 O3 H13 109.47 5.0 +D1O RH1 O7 C3 109.47 5.0 +D1O RH1 O0 C5 109.47 5.0 +D1O RH1 O1 C1 109.47 5.0 +D1O RH2 O8 C3 109.47 5.0 +D1O RH2 O4 H14 109.47 5.0 +D1O RH2 O2 C1 109.47 5.0 +D1O RH2 O9 C5 109.47 5.0 +D1O O1 C1 O2 107.236 3.00 +D1O O1 C1 C2 113.213 3.00 +D1O O1 C1 H1 109.287 3.00 +D1O O2 C1 C2 113.213 3.00 +D1O O2 C1 H1 109.287 3.00 +D1O C2 C1 H1 109.125 3.00 +D1O C1 C2 H2 109.125 3.00 +D1O C1 C2 H3 109.125 3.00 +D1O C1 C2 H4 109.125 3.00 +D1O H2 C2 H3 109.512 1.50 +D1O H2 C2 H4 109.512 1.50 +D1O H3 C2 H4 109.512 1.50 +D1O C4 C3 O7 113.213 3.00 +D1O C4 C3 O8 113.213 3.00 +D1O C4 C3 H5 109.125 3.00 +D1O O7 C3 O8 107.236 3.00 +D1O O7 C3 H5 109.287 3.00 +D1O O8 C3 H5 109.287 3.00 +D1O C3 C4 H6 109.125 3.00 +D1O C3 C4 H7 109.125 3.00 +D1O C3 C4 H8 109.125 3.00 +D1O H6 C4 H7 109.512 1.50 +D1O H6 C4 H8 109.512 1.50 +D1O H7 C4 H8 109.512 1.50 +D1O O0 C5 O9 107.236 3.00 +D1O O0 C5 C6 113.213 3.00 +D1O O0 C5 H9 109.287 3.00 +D1O O9 C5 C6 113.213 3.00 +D1O O9 C5 H9 109.287 3.00 +D1O C6 C5 H9 109.125 3.00 +D1O C5 C6 H10 109.125 3.00 +D1O C5 C6 H11 109.125 3.00 +D1O C5 C6 H12 109.125 3.00 +D1O H10 C6 H11 109.512 1.50 +D1O H10 C6 H12 109.512 1.50 +D1O H11 C6 H12 109.512 1.50 +D1O O3 RH1 O7 90.0 5.0 +D1O O3 RH1 O0 90.0 5.0 +D1O O3 RH1 O1 180.0 5.0 +D1O O7 RH1 O0 180.0 5.0 +D1O O7 RH1 O1 90.0 5.0 +D1O O0 RH1 O1 90.0 5.0 +D1O O4 RH2 O8 90.0 5.0 +D1O O4 RH2 O2 180.0 5.0 +D1O O4 RH2 O9 90.0 5.0 +D1O O8 RH2 O2 90.0 5.0 +D1O O8 RH2 O9 180.0 5.0 +D1O O2 RH2 O9 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +D1O sp3_sp3_1 O1 C1 C2 H2 60.000 10.0 3 +D1O sp3_sp3_2 O7 C3 C4 H6 60.000 10.0 3 +D1O sp3_sp3_3 O0 C5 C6 H10 60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +D1O chir_1 C1 O1 O2 C2 both +D1O chir_2 C3 O7 O8 C4 both +D1O chir_3 C5 O0 O9 C6 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +D1O acedrg 311 'dictionary generator' +D1O 'acedrg_database' 12 'data source' +D1O rdkit 2019.09.1 'Chemoinformatics tool' +D1O servalcat 0.4.93 'optimization tool' +D1O metalCoord 0.1.63 'metal coordination analysis' diff --git a/d/D3I.cif b/d/D3I.cif new file mode 100644 index 000000000..1d36eacb8 --- /dev/null +++ b/d/D3I.cif @@ -0,0 +1,74 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +D3I D3I "octaaqua-dirhodium (II, II) fragment" NON-POLYMER 4 2 . + +data_comp_D3I +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +D3I RH4 RH4 RH RH 0.00 29.409 -13.941 17.756 +D3I RH3 RH3 RH RH 2.00 28.820 -11.489 18.035 +D3I O14 O14 O O -1 30.557 -11.017 19.097 +D3I O15 O15 O O -1 29.470 -11.289 16.059 +D3I H1 H1 H H 0 30.343 -10.676 19.863 +D3I H2 H2 H H 0 28.784 -11.235 15.533 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +D3I O14 O(H) +D3I O15 O(H) +D3I H1 H(O) +D3I H2 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +D3I RH3 O14 SINGLE n 2.09 0.08 2.09 0.08 +D3I RH3 O15 SINGLE n 2.09 0.08 2.09 0.08 +D3I O14 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +D3I O15 H2 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +D3I RH3 O14 H1 109.47 5.0 +D3I RH3 O15 H2 109.47 5.0 +D3I O15 RH3 O14 101.53 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +D3I acedrg 311 'dictionary generator' +D3I 'acedrg_database' 12 'data source' +D3I rdkit 2019.09.1 'Chemoinformatics tool' +D3I servalcat 0.4.93 'optimization tool' +D3I metalCoord 0.1.63 'metal coordination analysis' diff --git a/d/D5A.cif b/d/D5A.cif new file mode 100644 index 000000000..414d091a0 --- /dev/null +++ b/d/D5A.cif @@ -0,0 +1,227 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +D5A D5A "trans-mi2-acetato-(O, O')-N-imidazyl-pentaaqua-dirhodium(II, II)" NON-POLYMER 25 14 . + +data_comp_D5A +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +D5A RH3 RH3 RH RH 3.00 48.256 15.407 -7.242 +D5A RH4 RH4 RH RH 4.00 46.205 13.736 -6.584 +D5A O9 O9 O O -1 49.440 14.201 -8.455 +D5A O12 O12 O O 0 48.805 14.314 -5.551 +D5A O14 O14 O O -1 47.714 16.515 -8.918 +D5A O15 O15 O O -1 46.580 13.182 -8.490 +D5A O13 O13 O O -1 45.861 14.234 -4.655 +D5A O11 O11 O OC -1 47.654 12.470 -5.969 +D5A O10 O10 O O -1 47.085 16.639 -6.041 +D5A C1 C1 C C 0 48.723 13.078 -5.738 +D5A C2 C2 C CH3 0 49.985 12.262 -5.674 +D5A N1 N1 N NRD5 -1 44.683 15.032 -7.230 +D5A N2 N2 N NRD5 0 42.985 16.481 -7.227 +D5A C3 C3 C CR15 0 43.843 15.766 -6.468 +D5A C4 C4 C CR15 0 43.307 16.178 -8.519 +D5A C5 C5 C CR15 0 44.325 15.309 -8.522 +D5A H3 H3 H H 0 49.044 14.078 -9.215 +D5A H12 H12 H H 0 46.874 16.722 -8.871 +D5A H2 H2 H H 0 45.882 12.791 -8.820 +D5A H1 H1 H H 0 45.053 14.010 -4.438 +D5A H11 H11 H H 0 46.496 17.046 -6.528 +D5A H5 H5 H H 0 50.741 12.842 -5.494 +D5A H6 H6 H H 0 50.123 11.810 -6.520 +D5A H7 H7 H H 0 49.911 11.603 -4.968 +D5A H8 H8 H H 0 43.853 15.778 -5.529 +D5A H9 H9 H H 0 42.880 16.526 -9.284 +D5A H10 H10 H H 0 44.731 14.945 -9.290 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +D5A O9 O(H) +D5A O12 O(CCO) +D5A O14 O(H) +D5A O15 O(H) +D5A O13 O(H) +D5A O11 O(CCO) +D5A O10 O(H) +D5A C1 C(CH3)(O)2 +D5A C2 C(COO)(H)3 +D5A N1 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +D5A N2 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +D5A C3 C[5a](N[5a]C[5a])2(H){2|H<1>} +D5A C4 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +D5A C5 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +D5A H3 H(O) +D5A H12 H(O) +D5A H2 H(O) +D5A H1 H(O) +D5A H11 H(O) +D5A H5 H(CCHH) +D5A H6 H(CCHH) +D5A H7 H(CCHH) +D5A H8 H(C[5a]N[5a]2) +D5A H9 H(C[5a]C[5a]N[5a]) +D5A H10 H(C[5a]C[5a]N[5a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +D5A O9 RH3 SINGLE n 2.08 0.05 2.08 0.05 +D5A RH3 O12 SINGLE n 2.08 0.05 2.08 0.05 +D5A RH3 O14 SINGLE n 2.08 0.05 2.08 0.05 +D5A RH3 O10 SINGLE n 2.08 0.05 2.08 0.05 +D5A O15 RH4 SINGLE n 2.02 0.05 2.02 0.05 +D5A RH4 O13 SINGLE n 2.02 0.05 2.02 0.05 +D5A RH4 O11 SINGLE n 2.02 0.05 2.02 0.05 +D5A RH4 N1 SINGLE n 2.06 0.07 2.06 0.07 +D5A O12 C1 DOUBLE n 1.251 0.0200 1.251 0.0200 +D5A O11 C1 SINGLE n 1.251 0.0200 1.251 0.0200 +D5A C1 C2 SINGLE n 1.502 0.0200 1.502 0.0200 +D5A N1 C3 SINGLE y 1.348 0.0131 1.348 0.0131 +D5A N1 C5 SINGLE y 1.369 0.0200 1.369 0.0200 +D5A N2 C3 DOUBLE y 1.348 0.0131 1.348 0.0131 +D5A N2 C4 SINGLE y 1.369 0.0200 1.369 0.0200 +D5A C4 C5 DOUBLE y 1.345 0.0182 1.345 0.0182 +D5A O9 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +D5A O14 H12 SINGLE n 0.972 0.0180 0.866 0.0200 +D5A O15 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +D5A O13 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +D5A O10 H11 SINGLE n 0.972 0.0180 0.866 0.0200 +D5A C2 H5 SINGLE n 1.092 0.0100 0.969 0.0158 +D5A C2 H6 SINGLE n 1.092 0.0100 0.969 0.0158 +D5A C2 H7 SINGLE n 1.092 0.0100 0.969 0.0158 +D5A C3 H8 SINGLE n 1.085 0.0150 0.940 0.0200 +D5A C4 H9 SINGLE n 1.085 0.0150 0.942 0.0200 +D5A C5 H10 SINGLE n 1.085 0.0150 0.942 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +D5A RH3 O9 H3 109.47 5.0 +D5A RH3 O12 C1 109.47 5.0 +D5A RH3 O14 H12 109.47 5.0 +D5A RH3 O10 H11 109.47 5.0 +D5A RH4 O15 H2 109.47 5.0 +D5A RH4 O13 H1 109.47 5.0 +D5A RH4 O11 C1 109.47 5.0 +D5A RH4 N1 C3 127.7945 5.0 +D5A RH4 N1 C5 127.7945 5.0 +D5A O12 C1 O11 124.069 3.00 +D5A O12 C1 C2 117.966 3.00 +D5A O11 C1 C2 117.966 3.00 +D5A C1 C2 H5 109.683 1.50 +D5A C1 C2 H6 109.683 1.50 +D5A C1 C2 H7 109.683 1.50 +D5A H5 C2 H6 109.386 2.29 +D5A H5 C2 H7 109.386 2.29 +D5A H6 C2 H7 109.386 2.29 +D5A C3 N1 C5 104.411 3.00 +D5A C3 N2 C4 104.411 3.00 +D5A N1 C3 N2 110.895 1.58 +D5A N1 C3 H8 124.553 1.50 +D5A N2 C3 H8 124.553 1.50 +D5A N2 C4 C5 110.142 3.00 +D5A N2 C4 H9 124.507 2.79 +D5A C5 C4 H9 125.351 1.50 +D5A N1 C5 C4 110.142 3.00 +D5A N1 C5 H10 124.507 2.79 +D5A C4 C5 H10 125.351 1.50 +D5A O9 RH3 O12 90.0 5.0 +D5A O9 RH3 O14 90.0 5.0 +D5A O9 RH3 O10 180.0 5.0 +D5A O12 RH3 O14 180.0 5.0 +D5A O12 RH3 O10 90.0 5.0 +D5A O14 RH3 O10 90.0 5.0 +D5A O15 RH4 O13 180.0 5.0 +D5A O15 RH4 O11 90.0 5.0 +D5A O15 RH4 N1 90.0 5.0 +D5A O13 RH4 O11 90.0 5.0 +D5A O13 RH4 N1 90.0 5.0 +D5A O11 RH4 N1 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +D5A const_0 N1 C3 N2 C4 0.000 0.0 1 +D5A const_1 C5 C4 N2 C3 0.000 0.0 1 +D5A const_2 N2 C4 C5 N1 0.000 0.0 1 +D5A sp2_sp3_1 O12 C1 C2 H5 0.000 20.0 6 +D5A const_3 N2 C3 N1 C5 0.000 0.0 1 +D5A const_4 C4 C5 N1 C3 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +D5A plan-3 RH4 0.060 +D5A plan-3 N1 0.060 +D5A plan-3 C3 0.060 +D5A plan-3 C5 0.060 +D5A plan-1 C3 0.020 +D5A plan-1 C4 0.020 +D5A plan-1 C5 0.020 +D5A plan-1 H10 0.020 +D5A plan-1 H8 0.020 +D5A plan-1 H9 0.020 +D5A plan-1 N1 0.020 +D5A plan-1 N2 0.020 +D5A plan-2 C1 0.020 +D5A plan-2 C2 0.020 +D5A plan-2 O11 0.020 +D5A plan-2 O12 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +D5A ring-1 N1 YES +D5A ring-1 N2 YES +D5A ring-1 C3 YES +D5A ring-1 C4 YES +D5A ring-1 C5 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +D5A acedrg 311 'dictionary generator' +D5A 'acedrg_database' 12 'data source' +D5A rdkit 2019.09.1 'Chemoinformatics tool' +D5A servalcat 0.4.93 'optimization tool' +D5A metalCoord 0.1.63 'metal coordination analysis' diff --git a/d/D6N.cif b/d/D6N.cif new file mode 100644 index 000000000..21dfdc35a --- /dev/null +++ b/d/D6N.cif @@ -0,0 +1,132 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +D6N D6N FeV NON-POLYMER 9 0 . + +data_comp_D6N +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +D6N FE1 FE1 FE FE 0.00 111.355 0.788 98.045 +D6N S1A S1A S S -2.00 109.139 0.277 97.234 +D6N S2A S2A S S -2.00 111.118 2.949 98.906 +D6N S4A S4A S S -2.00 111.646 -0.460 100.055 +D6N FE2 FE2 FE FE 0.00 109.007 1.959 98.874 +D6N FE3 FE3 FE FE 0.00 110.602 1.477 100.527 +D6N FE4 FE4 FE FE 0.00 109.546 -0.011 99.415 +D6N CX CX C C -4.00 108.562 1.263 100.608 +D6N S5A S5A S S -2.00 111.251 2.290 102.523 +D6N FE5 FE5 FE FE 0.00 107.102 1.849 101.850 +D6N FE6 FE6 FE FE 0.00 107.729 2.932 100.148 +D6N FE7 FE7 FE FE 0.00 109.080 2.636 102.045 +D6N S1B S1B S S -2.00 105.491 3.051 100.868 +D6N S3B S3B S S -2.00 108.814 4.706 101.205 +D6N S4B S4B S S -2.00 107.801 2.464 103.889 +D6N V1 V1 V V 0.00 106.907 4.168 102.473 +D6N N2B N2B N N -3.00 107.842 3.107 98.477 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +D6N FE1 S1A SING 2.33 0.1 2.33 0.1 +D6N FE1 S2A SING 2.33 0.1 2.33 0.1 +D6N FE1 S4A SING 2.33 0.1 2.33 0.1 +D6N S1A FE2 SING 2.33 0.06 2.33 0.06 +D6N S1A FE4 SING 2.3 0.07 2.3 0.07 +D6N S2A FE2 SING 2.33 0.06 2.33 0.06 +D6N S2A FE3 SING 2.25 0.01 2.25 0.01 +D6N S4A FE3 SING 2.25 0.01 2.25 0.01 +D6N S4A FE4 SING 2.3 0.07 2.3 0.07 +D6N FE2 CX SING 1.88 0.08 1.88 0.08 +D6N FE2 N2B SING 1.68 0.03 1.68 0.03 +D6N FE3 CX SING 2.04 0.06 2.04 0.06 +D6N FE3 S5A SING 2.25 0.01 2.25 0.01 +D6N FE4 CX SING 2.07 0.06 2.07 0.06 +D6N CX FE5 SING 2.07 0.06 2.07 0.06 +D6N CX FE6 SING 1.88 0.08 1.88 0.08 +D6N CX FE7 SING 2.04 0.06 2.04 0.06 +D6N S5A FE7 SING 2.25 0.01 2.25 0.01 +D6N FE5 S1B SING 2.3 0.07 2.3 0.07 +D6N FE5 S4B SING 2.3 0.07 2.3 0.07 +D6N FE6 S1B SING 2.33 0.06 2.33 0.06 +D6N FE6 S3B SING 2.33 0.06 2.33 0.06 +D6N FE6 N2B SING 1.68 0.03 1.68 0.03 +D6N FE7 S3B SING 2.25 0.01 2.25 0.01 +D6N FE7 S4B SING 2.25 0.01 2.25 0.01 +D6N S1B V1 SING 2.35 0.09 2.35 0.09 +D6N S3B V1 SING 2.35 0.09 2.35 0.09 +D6N S4B V1 SING 2.35 0.09 2.35 0.09 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +D6N acedrg 311 'dictionary generator' +D6N 'acedrg_database' 12 'data source' +D6N rdkit 2019.09.1 'Chemoinformatics tool' +D6N metalCoord 0.1.63 'metal coordination analysis' +D6N servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +D6N S1A FE1 S2A 101.54 5.0 +D6N S1A FE1 S4A 101.53 5.0 +D6N S2A FE1 S4A 101.54 5.0 +D6N S1A FE2 S2A 109.47 5.0 +D6N S1A FE2 CX 109.47 5.0 +D6N S1A FE2 N2B 109.47 5.0 +D6N S2A FE2 CX 109.47 5.0 +D6N S2A FE2 N2B 109.47 5.0 +D6N CX FE2 N2B 109.47 5.0 +D6N S2A FE3 S4A 109.47 5.0 +D6N S2A FE3 CX 109.47 5.0 +D6N S2A FE3 S5A 109.47 5.0 +D6N S4A FE3 CX 109.47 5.0 +D6N S4A FE3 S5A 109.47 5.0 +D6N CX FE3 S5A 109.47 5.0 +D6N S1A FE4 S4A 120.0 5.0 +D6N S1A FE4 CX 120.0 5.0 +D6N S4A FE4 CX 120.0 5.0 +D6N CX FE5 S1B 120.0 5.0 +D6N CX FE5 S4B 120.0 5.0 +D6N S1B FE5 S4B 120.0 5.0 +D6N CX FE6 S1B 109.47 5.0 +D6N CX FE6 S3B 109.47 5.0 +D6N CX FE6 N2B 109.47 5.0 +D6N S1B FE6 S3B 109.47 5.0 +D6N S1B FE6 N2B 109.47 5.0 +D6N S3B FE6 N2B 109.47 5.0 +D6N CX FE7 S5A 109.47 5.0 +D6N CX FE7 S3B 109.47 5.0 +D6N CX FE7 S4B 109.47 5.0 +D6N S5A FE7 S3B 109.47 5.0 +D6N S5A FE7 S4B 109.47 5.0 +D6N S3B FE7 S4B 109.47 5.0 +D6N S1B V1 S3B 101.53 5.0 +D6N S1B V1 S4B 101.54 5.0 +D6N S3B V1 S4B 101.54 5.0 diff --git a/d/D7Z.cif b/d/D7Z.cif new file mode 100644 index 000000000..a273ad078 --- /dev/null +++ b/d/D7Z.cif @@ -0,0 +1,216 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +D7Z D7Z PtCl2(1(R),2(R)-DACH) NON-POLYMER 22 10 . + +data_comp_D7Z +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +D7Z PT8 PT8 PT PT 4.00 -0.672 -0.069 -0.016 +D7Z C3 C3 C CH2 0 3.166 0.019 -1.480 +D7Z C6 C6 C CH2 0 3.157 -0.122 1.473 +D7Z N1 N1 N NH1 -1 0.713 0.015 1.438 +D7Z C1 C1 C CH1 0 1.894 -0.411 0.676 +D7Z C2 C2 C CH1 0 1.894 0.294 -0.691 +D7Z C4 C4 C CH2 0 4.453 0.303 -0.683 +D7Z C5 C5 C CH2 0 4.452 -0.390 0.685 +D7Z N2 N2 N NH1 -1 0.723 -0.145 -1.461 +D7Z CL1 CL1 CL CL -1 -1.961 1.869 -0.127 +D7Z CL2 CL2 CL CL -1 -1.951 -2.014 0.086 +D7Z H1 H1 H H 0 3.162 0.574 -2.286 +D7Z H2 H2 H H 0 3.167 -0.918 -1.766 +D7Z H3 H3 H H 0 3.154 -0.677 2.279 +D7Z H4 H4 H H 0 3.145 0.815 1.760 +D7Z H5 H5 H H 0 0.448 -0.446 2.135 +D7Z H6 H6 H H 0 1.836 -1.385 0.525 +D7Z H7 H7 H H 0 1.825 1.267 -0.541 +D7Z H8 H8 H H 0 4.546 1.272 -0.554 +D7Z H9 H9 H H 0 5.227 -0.007 -1.201 +D7Z H10 H10 H H 0 4.558 -1.358 0.556 +D7Z H11 H11 H H 0 5.220 -0.071 1.208 +D7Z H12 H12 H H 0 0.459 0.311 -2.161 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +D7Z C3 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,1|N<2>,3|H<1>} +D7Z C6 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,1|N<2>,3|H<1>} +D7Z N1 N(C[6]C[6]2H)(H) +D7Z C1 C[6](C[6]C[6]HH)(C[6]C[6]HN)(NH)(H){1|C<4>,4|H<1>} +D7Z C2 C[6](C[6]C[6]HH)(C[6]C[6]HN)(NH)(H){1|C<4>,4|H<1>} +D7Z C4 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +D7Z C5 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +D7Z N2 N(C[6]C[6]2H)(H) +D7Z CL1 Cl +D7Z CL2 Cl +D7Z H1 H(C[6]C[6]2H) +D7Z H2 H(C[6]C[6]2H) +D7Z H3 H(C[6]C[6]2H) +D7Z H4 H(C[6]C[6]2H) +D7Z H5 H(NC[6]) +D7Z H6 H(C[6]C[6]2N) +D7Z H7 H(C[6]C[6]2N) +D7Z H8 H(C[6]C[6]2H) +D7Z H9 H(C[6]C[6]2H) +D7Z H10 H(C[6]C[6]2H) +D7Z H11 H(C[6]C[6]2H) +D7Z H12 H(NC[6]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +D7Z N1 PT8 SINGLE n 2.05 0.06 2.05 0.06 +D7Z N2 PT8 SINGLE n 2.05 0.06 2.05 0.06 +D7Z PT8 CL1 SINGLE n 2.33 0.04 2.33 0.04 +D7Z PT8 CL2 SINGLE n 2.33 0.04 2.33 0.04 +D7Z C3 C2 SINGLE n 1.513 0.0111 1.513 0.0111 +D7Z C3 C4 SINGLE n 1.516 0.0200 1.516 0.0200 +D7Z C6 C1 SINGLE n 1.513 0.0111 1.513 0.0111 +D7Z C6 C5 SINGLE n 1.516 0.0200 1.516 0.0200 +D7Z N1 C1 SINGLE n 1.465 0.0169 1.465 0.0169 +D7Z C1 C2 SINGLE n 1.521 0.0143 1.521 0.0143 +D7Z C2 N2 SINGLE n 1.465 0.0169 1.465 0.0169 +D7Z C4 C5 SINGLE n 1.510 0.0200 1.510 0.0200 +D7Z C3 H1 SINGLE n 1.092 0.0100 0.979 0.0146 +D7Z C3 H2 SINGLE n 1.092 0.0100 0.979 0.0146 +D7Z C6 H3 SINGLE n 1.092 0.0100 0.979 0.0146 +D7Z C6 H4 SINGLE n 1.092 0.0100 0.979 0.0146 +D7Z N1 H5 SINGLE n 1.013 0.0120 0.876 0.0200 +D7Z C1 H6 SINGLE n 1.092 0.0100 0.987 0.0177 +D7Z C2 H7 SINGLE n 1.092 0.0100 0.987 0.0177 +D7Z C4 H8 SINGLE n 1.092 0.0100 0.982 0.0118 +D7Z C4 H9 SINGLE n 1.092 0.0100 0.982 0.0118 +D7Z C5 H10 SINGLE n 1.092 0.0100 0.982 0.0118 +D7Z C5 H11 SINGLE n 1.092 0.0100 0.982 0.0118 +D7Z N2 H12 SINGLE n 1.013 0.0120 0.876 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +D7Z PT8 N1 C1 109.47 5.0 +D7Z PT8 N1 H5 109.47 5.0 +D7Z PT8 N2 C2 109.47 5.0 +D7Z PT8 N2 H12 109.47 5.0 +D7Z C2 C3 C4 111.445 3.00 +D7Z C2 C3 H1 109.253 1.50 +D7Z C2 C3 H2 109.253 1.50 +D7Z C4 C3 H1 109.465 1.50 +D7Z C4 C3 H2 109.465 1.50 +D7Z H1 C3 H2 108.064 1.50 +D7Z C1 C6 C5 111.445 3.00 +D7Z C1 C6 H3 109.253 1.50 +D7Z C1 C6 H4 109.253 1.50 +D7Z C5 C6 H3 109.465 1.50 +D7Z C5 C6 H4 109.465 1.50 +D7Z H3 C6 H4 108.064 1.50 +D7Z C1 N1 H5 120.000 3.00 +D7Z C6 C1 N1 109.347 3.00 +D7Z C6 C1 C2 110.930 1.64 +D7Z C6 C1 H6 108.989 3.00 +D7Z N1 C1 C2 109.347 3.00 +D7Z N1 C1 H6 109.077 2.01 +D7Z C2 C1 H6 108.870 3.00 +D7Z C3 C2 C1 110.930 1.64 +D7Z C3 C2 N2 109.347 3.00 +D7Z C3 C2 H7 108.989 3.00 +D7Z C1 C2 N2 109.347 3.00 +D7Z C1 C2 H7 108.870 3.00 +D7Z N2 C2 H7 109.077 2.01 +D7Z C3 C4 C5 111.327 1.50 +D7Z C3 C4 H8 109.346 1.50 +D7Z C3 C4 H9 109.346 1.50 +D7Z C5 C4 H8 109.360 1.50 +D7Z C5 C4 H9 109.360 1.50 +D7Z H8 C4 H9 108.037 1.50 +D7Z C6 C5 C4 111.327 1.50 +D7Z C6 C5 H10 109.346 1.50 +D7Z C6 C5 H11 109.346 1.50 +D7Z C4 C5 H10 109.360 1.50 +D7Z C4 C5 H11 109.360 1.50 +D7Z H10 C5 H11 108.037 1.50 +D7Z C2 N2 H12 120.000 3.00 +D7Z N1 PT8 N2 109.47 5.0 +D7Z N1 PT8 CL1 109.47 5.0 +D7Z N1 PT8 CL2 109.47 5.0 +D7Z N2 PT8 CL1 109.47 5.0 +D7Z N2 PT8 CL2 109.47 5.0 +D7Z CL1 PT8 CL2 109.47 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +D7Z sp3_sp3_1 N2 C2 C3 C4 -60.000 10.0 3 +D7Z sp3_sp3_2 C2 C3 C4 C5 180.000 10.0 3 +D7Z sp3_sp3_3 N1 C1 C6 C5 -60.000 10.0 3 +D7Z sp3_sp3_4 C4 C5 C6 C1 -60.000 10.0 3 +D7Z sp2_sp3_1 H5 N1 C1 C6 0.000 20.0 6 +D7Z sp3_sp3_5 N1 C1 C2 N2 -60.000 10.0 3 +D7Z sp2_sp3_2 H12 N2 C2 C3 0.000 20.0 6 +D7Z sp3_sp3_6 C3 C4 C5 C6 60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +D7Z chir_1 C1 N1 C2 C6 negative +D7Z chir_2 C2 N2 C1 C3 negative + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +D7Z ring-1 C3 NO +D7Z ring-1 C6 NO +D7Z ring-1 C1 NO +D7Z ring-1 C2 NO +D7Z ring-1 C4 NO +D7Z ring-1 C5 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +D7Z acedrg 311 'dictionary generator' +D7Z 'acedrg_database' 12 'data source' +D7Z rdkit 2019.09.1 'Chemoinformatics tool' +D7Z servalcat 0.4.93 'optimization tool' +D7Z metalCoord 0.1.63 'metal coordination analysis' diff --git a/d/DAA.cif b/d/DAA.cif index ac08ad05c..523e871e0 100644 --- a/d/DAA.cif +++ b/d/DAA.cif @@ -7,56 +7,57 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DAA DAA '8-AMINO-7-CARBOXYAMINO-NONANOIC ACID' NON-POLYMER 38 20 . +DAA DAA "8-AMINO-7-CARBOXYAMINO-NONANOIC ACID WITH ALUMINUM FLUORIDE" NON-POLYMER 37 19 . data_comp_DAA loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DAA F3 F F 0.000 0.000 0.000 0.000 -DAA AL AL AL -1.000 -0.370 -1.451 -0.822 -DAA F1 F F 0.000 0.108 -2.786 0.134 -DAA F2 F F 0.000 0.465 -1.492 -2.314 -DAA O11 O O2 0.000 -2.103 -1.533 -1.118 -DAA CN1 C C 0.000 -2.706 -0.580 -1.852 -DAA O12 O O 0.000 -2.054 0.335 -2.312 -DAA N1 N NH1 0.000 -4.033 -0.643 -2.079 -DAA HN1 H H 0.000 -4.575 -1.404 -1.697 -DAA CZ C CH1 0.000 -4.689 0.393 -2.880 -DAA HCZ H H 0.000 -4.151 1.344 -2.760 -DAA CH C CH1 0.000 -4.677 -0.016 -4.354 -DAA HCH H H 0.000 -5.215 -0.967 -4.474 -DAA N2 N NH2 0.000 -5.335 1.023 -5.156 -DAA HN22 H H 0.000 -6.157 0.800 -5.706 -DAA HN21 H H 0.000 -4.972 1.968 -5.165 -DAA CS C CH3 0.000 -3.232 -0.186 -4.824 -DAA HCS3 H H 0.000 -2.712 0.730 -4.707 -DAA HCS2 H H 0.000 -2.758 -0.936 -4.246 -DAA HCS1 H H 0.000 -3.222 -0.469 -5.845 -DAA CE C CH2 0.000 -6.134 0.563 -2.409 -DAA HCE1 H H 0.000 -6.669 -0.382 -2.531 -DAA HCE2 H H 0.000 -6.622 1.336 -3.006 -DAA CD C CH2 0.000 -6.146 0.971 -0.935 -DAA HCD1 H H 0.000 -5.609 1.915 -0.815 -DAA HCD2 H H 0.000 -5.656 0.198 -0.340 -DAA CG C CH2 0.000 -7.592 1.141 -0.464 -DAA HCG1 H H 0.000 -8.127 0.197 -0.585 -DAA HCG2 H H 0.000 -8.080 1.914 -1.061 -DAA CB C CH2 0.000 -7.604 1.550 1.009 -DAA HCB1 H H 0.000 -7.067 2.494 1.129 -DAA HCB2 H H 0.000 -7.115 0.777 1.605 -DAA CA C CH2 0.000 -9.050 1.721 1.480 -DAA HCA1 H H 0.000 -9.585 0.776 1.358 -DAA HCA2 H H 0.000 -9.538 2.493 0.882 -DAA C C C 0.000 -9.062 2.124 2.932 -DAA OI1 O OC -0.500 -7.984 2.267 3.550 -DAA OI2 O OC -0.500 -10.149 2.316 3.519 +DAA AL AL AL AL 4.00 0.166 24.450 13.587 +DAA CA CA C CH2 0 -6.682 28.050 8.353 +DAA C C C C 0 -6.592 28.390 6.876 +DAA OI1 OI1 O O 0 -7.280 27.725 6.073 +DAA OI2 OI2 O OC -1 -5.834 29.320 6.526 +DAA CB CB C CH2 0 -5.510 27.233 8.884 +DAA CG CG C CH2 0 -5.656 26.760 10.337 +DAA CD CD C CH2 0 -4.415 26.101 10.934 +DAA CE CE C CH2 0 -4.540 25.480 12.338 +DAA CZ CZ C CH1 0 -3.499 24.372 12.703 +DAA CH CH C CH1 0 -3.776 22.898 12.215 +DAA CS CS C CH3 0 -4.936 22.194 12.944 +DAA N1 N1 N NH1 0 -3.157 24.452 14.134 +DAA CN1 CN1 C C 0 -2.009 24.970 14.693 +DAA O11 O11 O OC -1 -1.123 25.525 13.970 +DAA O12 O12 O O 0 -1.890 24.859 15.952 +DAA N2 N2 N N32 0 -2.533 22.093 12.203 +DAA F1 F1 F F -1 0.406 23.360 14.843 +DAA F2 F2 F F -1 -0.198 23.611 12.178 +DAA F3 F3 F F -1 1.569 25.343 13.352 +DAA HCA1 HCA1 H H 0 -7.515 27.553 8.507 +DAA HCA2 HCA2 H H 0 -6.739 28.887 8.861 +DAA HCB1 HCB1 H H 0 -4.691 27.771 8.810 +DAA HCB2 HCB2 H H 0 -5.390 26.442 8.313 +DAA HCG1 HCG1 H H 0 -6.401 26.120 10.382 +DAA HCG2 HCG2 H H 0 -5.897 27.530 10.897 +DAA HCD1 HCD1 H H 0 -3.700 26.774 10.969 +DAA HCD2 HCD2 H H 0 -4.114 25.398 10.315 +DAA HCE1 HCE1 H H 0 -5.443 25.106 12.432 +DAA HCE2 HCE2 H H 0 -4.459 26.205 12.994 +DAA HCZ HCZ H H 0 -2.678 24.586 12.193 +DAA HCH HCH H H 0 -4.046 22.978 11.270 +DAA HCS1 HCS1 H H 0 -5.040 21.294 12.594 +DAA HCS2 HCS2 H H 0 -5.761 22.690 12.804 +DAA HCS3 HCS3 H H 0 -4.744 22.148 13.896 +DAA HN1 HN1 H H 0 -3.750 24.178 14.696 +DAA HN21 HN21 H H 0 -2.657 21.305 11.811 +DAA HN22 HN22 H H 0 -2.216 21.950 13.021 loop_ _chem_comp_tree.comp_id @@ -64,91 +65,134 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -DAA F3 n/a AL START -DAA AL F3 O11 . -DAA F1 AL . . -DAA F2 AL . . -DAA O11 AL CN1 . -DAA CN1 O11 N1 . -DAA O12 CN1 . . -DAA N1 CN1 CZ . -DAA HN1 N1 . . -DAA CZ N1 CE . -DAA HCZ CZ . . -DAA CH CZ CS . -DAA HCH CH . . -DAA N2 CH HN21 . -DAA HN22 N2 . . -DAA HN21 N2 . . -DAA CS CH HCS1 . -DAA HCS3 CS . . -DAA HCS2 CS . . -DAA HCS1 CS . . -DAA CE CZ CD . -DAA HCE1 CE . . -DAA HCE2 CE . . -DAA CD CE CG . -DAA HCD1 CD . . -DAA HCD2 CD . . -DAA CG CD CB . -DAA HCG1 CG . . -DAA HCG2 CG . . -DAA CB CG CA . -DAA HCB1 CB . . -DAA HCB2 CB . . -DAA CA CB C . -DAA HCA1 CA . . -DAA HCA2 CA . . -DAA C CA OI2 . -DAA OI1 C . . -DAA OI2 C . END +DAA F3 n/a AL START +DAA AL F3 O11 . +DAA F1 AL . . +DAA F2 AL . . +DAA O11 AL CN1 . +DAA CN1 O11 N1 . +DAA O12 CN1 . . +DAA N1 CN1 CZ . +DAA HN1 N1 . . +DAA CZ N1 CE . +DAA HCZ CZ . . +DAA CH CZ CS . +DAA HCH CH . . +DAA N2 CH HN21 . +DAA HN22 N2 . . +DAA HN21 N2 . . +DAA CS CH HCS1 . +DAA HCS3 CS . . +DAA HCS2 CS . . +DAA HCS1 CS . . +DAA CE CZ CD . +DAA HCE1 CE . . +DAA HCE2 CE . . +DAA CD CE CG . +DAA HCD1 CD . . +DAA HCD2 CD . . +DAA CG CD CB . +DAA HCG1 CG . . +DAA HCG2 CG . . +DAA CB CG CA . +DAA HCB1 CB . . +DAA HCB2 CB . . +DAA CA CB C . +DAA HCA1 CA . . +DAA HCA2 CA . . +DAA C CA OI2 . +DAA OI1 C . . +DAA OI2 C . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DAA CA C(CCHH)(COO)(H)2 +DAA C C(CCHH)(O)2 +DAA OI1 O(CCO) +DAA OI2 O(CCO) +DAA CB C(CCHH)2(H)2 +DAA CG C(CCHH)2(H)2 +DAA CD C(CCHH)2(H)2 +DAA CE C(CCHH)(CCHN)(H)2 +DAA CZ C(CCHH)(CCHN)(NCH)(H) +DAA CH C(CCHN)(CH3)(NHH)(H) +DAA CS C(CCHN)(H)3 +DAA N1 N(CCCH)(COO)(H) +DAA CN1 C(NCH)(O)2 +DAA O11 O(CNO) +DAA O12 O(CNO) +DAA N2 N(CCCH)(H)2 +DAA F1 F +DAA F2 F +DAA F3 F +DAA HCA1 H(CCCH) +DAA HCA2 H(CCCH) +DAA HCB1 H(CCCH) +DAA HCB2 H(CCCH) +DAA HCG1 H(CCCH) +DAA HCG2 H(CCCH) +DAA HCD1 H(CCCH) +DAA HCD2 H(CCCH) +DAA HCE1 H(CCCH) +DAA HCE2 H(CCCH) +DAA HCZ H(CCCN) +DAA HCH H(CCCN) +DAA HCS1 H(CCHH) +DAA HCS2 H(CCHH) +DAA HCS3 H(CCHH) +DAA HN1 H(NCC) +DAA HN21 H(NCH) +DAA HN22 H(NCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DAA C CA single 1.510 0.020 1.510 0.020 -DAA CA CB single 1.524 0.020 1.524 0.020 -DAA HCA1 CA single 1.089 0.010 0.989 0.005 -DAA HCA2 CA single 1.089 0.010 0.989 0.005 -DAA OI1 C deloc 1.250 0.020 1.250 0.020 -DAA OI2 C deloc 1.250 0.020 1.250 0.020 -DAA CB CG single 1.524 0.020 1.524 0.020 -DAA HCB1 CB single 1.089 0.010 0.989 0.005 -DAA HCB2 CB single 1.089 0.010 0.989 0.005 -DAA CG CD single 1.524 0.020 1.524 0.020 -DAA HCG1 CG single 1.089 0.010 0.989 0.005 -DAA HCG2 CG single 1.089 0.010 0.989 0.005 -DAA CD CE single 1.524 0.020 1.524 0.020 -DAA HCD1 CD single 1.089 0.010 0.989 0.005 -DAA HCD2 CD single 1.089 0.010 0.989 0.005 -DAA CE CZ single 1.524 0.020 1.524 0.020 -DAA HCE1 CE single 1.089 0.010 0.989 0.005 -DAA HCE2 CE single 1.089 0.010 0.989 0.005 -DAA CH CZ single 1.524 0.020 1.524 0.020 -DAA CZ N1 single 1.450 0.020 1.450 0.020 -DAA HCZ CZ single 1.089 0.010 0.989 0.005 -DAA CS CH single 1.524 0.020 1.524 0.020 -DAA N2 CH single 1.450 0.020 1.450 0.020 -DAA HCH CH single 1.089 0.010 0.989 0.005 -DAA HCS1 CS single 1.089 0.010 0.989 0.005 -DAA HCS2 CS single 1.089 0.010 0.989 0.005 -DAA HCS3 CS single 1.089 0.010 0.989 0.005 -DAA N1 CN1 single 1.330 0.020 1.330 0.020 -DAA HN1 N1 single 1.016 0.010 0.899 0.007 -DAA CN1 O11 single 1.454 0.020 1.454 0.020 -DAA O12 CN1 double 1.220 0.020 1.220 0.020 -DAA O11 AL single 2.535 0.020 2.535 0.020 -DAA HN21 N2 single 1.036 0.016 0.914 0.007 -DAA HN22 N2 single 1.036 0.016 0.914 0.007 -DAA F1 AL single 2.550 0.020 2.550 0.020 -DAA F2 AL single 2.550 0.020 2.550 0.020 -DAA AL F3 single 2.550 0.020 2.550 0.020 +DAA O11 AL SINGLE n 1.72 0.02 1.72 0.02 +DAA AL F1 SINGLE n 1.68 0.02 1.68 0.02 +DAA AL F2 SINGLE n 1.68 0.02 1.68 0.02 +DAA AL F3 SINGLE n 1.68 0.02 1.68 0.02 +DAA CA C SINGLE n 1.518 0.0135 1.518 0.0135 +DAA CA CB SINGLE n 1.517 0.0200 1.517 0.0200 +DAA C OI1 DOUBLE n 1.249 0.0161 1.249 0.0161 +DAA C OI2 SINGLE n 1.249 0.0161 1.249 0.0161 +DAA CB CG SINGLE n 1.521 0.0200 1.521 0.0200 +DAA CG CD SINGLE n 1.523 0.0122 1.523 0.0122 +DAA CD CE SINGLE n 1.523 0.0189 1.523 0.0189 +DAA CE CZ SINGLE n 1.529 0.0200 1.529 0.0200 +DAA CZ CH SINGLE n 1.550 0.0152 1.550 0.0152 +DAA CZ N1 SINGLE n 1.462 0.0118 1.462 0.0118 +DAA CH CS SINGLE n 1.525 0.0154 1.525 0.0154 +DAA CH N2 SINGLE n 1.473 0.0145 1.473 0.0145 +DAA N1 CN1 SINGLE n 1.368 0.0129 1.368 0.0129 +DAA CN1 O11 SINGLE n 1.269 0.0111 1.269 0.0111 +DAA CN1 O12 DOUBLE n 1.269 0.0111 1.269 0.0111 +DAA CA HCA1 SINGLE n 1.092 0.0100 0.981 0.0172 +DAA CA HCA2 SINGLE n 1.092 0.0100 0.981 0.0172 +DAA CB HCB1 SINGLE n 1.092 0.0100 0.982 0.0161 +DAA CB HCB2 SINGLE n 1.092 0.0100 0.982 0.0161 +DAA CG HCG1 SINGLE n 1.092 0.0100 0.982 0.0163 +DAA CG HCG2 SINGLE n 1.092 0.0100 0.982 0.0163 +DAA CD HCD1 SINGLE n 1.092 0.0100 0.982 0.0163 +DAA CD HCD2 SINGLE n 1.092 0.0100 0.982 0.0163 +DAA CE HCE1 SINGLE n 1.092 0.0100 0.981 0.0141 +DAA CE HCE2 SINGLE n 1.092 0.0100 0.981 0.0141 +DAA CZ HCZ SINGLE n 1.092 0.0100 0.990 0.0200 +DAA CH HCH SINGLE n 1.092 0.0100 0.986 0.0200 +DAA CS HCS1 SINGLE n 1.092 0.0100 0.972 0.0156 +DAA CS HCS2 SINGLE n 1.092 0.0100 0.972 0.0156 +DAA CS HCS3 SINGLE n 1.092 0.0100 0.972 0.0156 +DAA N1 HN1 SINGLE n 1.013 0.0120 0.860 0.0200 +DAA N2 HN21 SINGLE n 1.018 0.0520 0.886 0.0200 +DAA N2 HN22 SINGLE n 1.018 0.0520 0.886 0.0200 loop_ _chem_comp_angle.comp_id @@ -157,73 +201,73 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DAA F3 AL F1 109.465 3.000 -DAA F3 AL F2 109.548 3.000 -DAA F3 AL O11 109.490 3.000 -DAA F1 AL F2 109.456 3.000 -DAA F1 AL O11 109.426 3.000 -DAA F2 AL O11 109.443 3.000 -DAA AL O11 CN1 120.000 3.000 -DAA O11 CN1 O12 119.000 3.000 -DAA O11 CN1 N1 118.000 3.000 -DAA O12 CN1 N1 123.000 3.000 -DAA CN1 N1 HN1 120.000 3.000 -DAA CN1 N1 CZ 121.500 3.000 -DAA HN1 N1 CZ 118.500 3.000 -DAA N1 CZ HCZ 108.550 3.000 -DAA N1 CZ CH 110.000 3.000 -DAA N1 CZ CE 110.000 3.000 -DAA HCZ CZ CH 108.340 3.000 -DAA HCZ CZ CE 108.340 3.000 -DAA CH CZ CE 111.000 3.000 -DAA CZ CH HCH 108.340 3.000 -DAA CZ CH N2 109.470 3.000 -DAA CZ CH CS 111.000 3.000 -DAA HCH CH N2 109.470 3.000 -DAA HCH CH CS 108.340 3.000 -DAA N2 CH CS 109.470 3.000 -DAA CH N2 HN22 120.000 3.000 -DAA CH N2 HN21 120.000 3.000 -DAA HN22 N2 HN21 120.000 3.000 -DAA CH CS HCS3 109.470 3.000 -DAA CH CS HCS2 109.470 3.000 -DAA CH CS HCS1 109.470 3.000 -DAA HCS3 CS HCS2 109.470 3.000 -DAA HCS3 CS HCS1 109.470 3.000 -DAA HCS2 CS HCS1 109.470 3.000 -DAA CZ CE HCE1 109.470 3.000 -DAA CZ CE HCE2 109.470 3.000 -DAA CZ CE CD 111.000 3.000 -DAA HCE1 CE HCE2 107.900 3.000 -DAA HCE1 CE CD 109.470 3.000 -DAA HCE2 CE CD 109.470 3.000 -DAA CE CD HCD1 109.470 3.000 -DAA CE CD HCD2 109.470 3.000 -DAA CE CD CG 111.000 3.000 -DAA HCD1 CD HCD2 107.900 3.000 -DAA HCD1 CD CG 109.470 3.000 -DAA HCD2 CD CG 109.470 3.000 -DAA CD CG HCG1 109.470 3.000 -DAA CD CG HCG2 109.470 3.000 -DAA CD CG CB 111.000 3.000 -DAA HCG1 CG HCG2 107.900 3.000 -DAA HCG1 CG CB 109.470 3.000 -DAA HCG2 CG CB 109.470 3.000 -DAA CG CB HCB1 109.470 3.000 -DAA CG CB HCB2 109.470 3.000 -DAA CG CB CA 111.000 3.000 -DAA HCB1 CB HCB2 107.900 3.000 -DAA HCB1 CB CA 109.470 3.000 -DAA HCB2 CB CA 109.470 3.000 -DAA CB CA HCA1 109.470 3.000 -DAA CB CA HCA2 109.470 3.000 -DAA CB CA C 109.470 3.000 -DAA HCA1 CA HCA2 107.900 3.000 -DAA HCA1 CA C 109.470 3.000 -DAA HCA2 CA C 109.470 3.000 -DAA CA C OI1 118.500 3.000 -DAA CA C OI2 118.500 3.000 -DAA OI1 C OI2 123.000 3.000 +DAA AL O11 CN1 109.47 5.0 +DAA C CA CB 114.806 3.00 +DAA C CA HCA1 108.472 1.50 +DAA C CA HCA2 108.472 1.50 +DAA CB CA HCA1 108.817 1.50 +DAA CB CA HCA2 108.817 1.50 +DAA HCA1 CA HCA2 107.541 1.92 +DAA CA C OI1 118.251 3.00 +DAA CA C OI2 118.251 3.00 +DAA OI1 C OI2 123.498 1.82 +DAA CA CB CG 112.409 2.83 +DAA CA CB HCB1 109.158 1.50 +DAA CA CB HCB2 109.158 1.50 +DAA CG CB HCB1 108.648 1.50 +DAA CG CB HCB2 108.648 1.50 +DAA HCB1 CB HCB2 107.566 1.82 +DAA CB CG CD 114.444 3.00 +DAA CB CG HCG1 108.648 1.50 +DAA CB CG HCG2 108.648 1.50 +DAA CD CG HCG1 108.648 1.50 +DAA CD CG HCG2 108.648 1.50 +DAA HCG1 CG HCG2 107.566 1.82 +DAA CG CD CE 115.991 3.00 +DAA CG CD HCD1 108.648 1.50 +DAA CG CD HCD2 108.648 1.50 +DAA CE CD HCD1 108.381 1.50 +DAA CE CD HCD2 108.381 1.50 +DAA HCD1 CD HCD2 107.566 1.82 +DAA CD CE CZ 114.244 3.00 +DAA CD CE HCE1 108.413 1.50 +DAA CD CE HCE2 108.413 1.50 +DAA CZ CE HCE1 108.555 1.50 +DAA CZ CE HCE2 108.555 1.50 +DAA HCE1 CE HCE2 107.655 1.50 +DAA CE CZ CH 113.673 3.00 +DAA CE CZ N1 110.350 1.91 +DAA CE CZ HCZ 107.855 2.00 +DAA CH CZ N1 111.870 1.50 +DAA CH CZ HCZ 106.595 2.94 +DAA N1 CZ HCZ 108.053 1.50 +DAA CZ CH CS 111.272 1.50 +DAA CZ CH N2 111.845 3.00 +DAA CZ CH HCH 106.595 2.94 +DAA CS CH N2 111.911 3.00 +DAA CS CH HCH 107.245 2.01 +DAA N2 CH HCH 107.384 3.00 +DAA CH CS HCS1 109.542 1.50 +DAA CH CS HCS2 109.542 1.50 +DAA CH CS HCS3 109.542 1.50 +DAA HCS1 CS HCS2 109.365 1.60 +DAA HCS1 CS HCS3 109.365 1.60 +DAA HCS2 CS HCS3 109.365 1.60 +DAA CZ N1 CN1 122.970 3.00 +DAA CZ N1 HN1 118.877 3.00 +DAA CN1 N1 HN1 118.153 2.64 +DAA N1 CN1 O11 118.200 2.49 +DAA N1 CN1 O12 118.194 2.49 +DAA O11 CN1 O12 123.596 1.50 +DAA CH N2 HN21 110.021 3.00 +DAA CH N2 HN22 110.021 3.00 +DAA HN21 N2 HN22 108.140 3.00 +DAA O11 AL F2 109.47 5.0 +DAA O11 AL F3 109.47 5.0 +DAA O11 AL F1 109.47 5.0 +DAA F2 AL F3 109.47 5.0 +DAA F2 AL F1 109.47 5.0 +DAA F3 AL F1 109.47 5.0 loop_ _chem_comp_tor.comp_id @@ -235,19 +279,17 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DAA var_1 F3 AL O11 CN1 59.958 20.000 1 -DAA var_2 AL O11 CN1 N1 179.983 20.000 1 -DAA CONST_1 O11 CN1 N1 CZ 180.000 0.000 0 -DAA var_3 CN1 N1 CZ CE -149.943 20.000 3 -DAA var_4 N1 CZ CH CS -59.903 20.000 3 -DAA var_5 CZ CH N2 HN21 60.022 20.000 1 -DAA var_6 CZ CH CS HCS1 -179.995 20.000 3 -DAA var_7 N1 CZ CE CD 59.891 20.000 3 -DAA var_8 CZ CE CD CG 179.992 20.000 3 -DAA var_9 CE CD CG CB -179.985 20.000 3 -DAA var_10 CD CG CB CA 179.985 20.000 3 -DAA var_11 CG CB CA C -179.994 20.000 3 -DAA var_12 CB CA C OI2 179.999 20.000 3 +DAA sp2_sp3_1 OI1 C CA CB 120.000 20.0 6 +DAA sp3_sp3_1 C CA CB CG 180.000 10.0 3 +DAA sp2_sp2_1 O11 CN1 N1 CZ 180.000 5.0 2 +DAA sp3_sp3_2 CA CB CG CD 180.000 10.0 3 +DAA sp3_sp3_3 CE CD CG CB 180.000 10.0 3 +DAA sp3_sp3_4 CG CD CE CZ 180.000 10.0 3 +DAA sp3_sp3_5 CD CE CZ CH 180.000 10.0 3 +DAA sp2_sp3_2 CN1 N1 CZ CE 0.000 20.0 6 +DAA sp3_sp3_6 CS CH CZ CE 180.000 10.0 3 +DAA sp3_sp3_7 CZ CH CS HCS1 180.000 10.0 3 +DAA sp3_sp3_8 CZ CH N2 HN21 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -257,29 +299,34 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -DAA chir_01 CZ CE CH N1 positiv -DAA chir_02 CH CZ CS N2 positiv -DAA chir_03 AL F3 F1 F2 both +DAA chir_1 CZ N1 CH CE negative +DAA chir_2 CH N2 CZ CS positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DAA plan-1 C 0.020 -DAA plan-1 CA 0.020 +DAA plan-1 C 0.020 +DAA plan-1 CA 0.020 DAA plan-1 OI1 0.020 DAA plan-1 OI2 0.020 -DAA plan-2 N1 0.020 -DAA plan-2 CZ 0.020 DAA plan-2 CN1 0.020 +DAA plan-2 CZ 0.020 DAA plan-2 HN1 0.020 +DAA plan-2 N1 0.020 DAA plan-3 CN1 0.020 -DAA plan-3 N1 0.020 +DAA plan-3 N1 0.020 DAA plan-3 O11 0.020 DAA plan-3 O12 0.020 -DAA plan-3 HN1 0.020 -DAA plan-4 N2 0.020 -DAA plan-4 CH 0.020 -DAA plan-4 HN21 0.020 -DAA plan-4 HN22 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DAA acedrg 311 'dictionary generator' +DAA 'acedrg_database' 12 'data source' +DAA rdkit 2019.09.1 'Chemoinformatics tool' +DAA servalcat 0.4.93 'optimization tool' +DAA metalCoord 0.1.63 'metal coordination analysis' diff --git a/d/DAE.cif b/d/DAE.cif index d7a006c8c..676b22be0 100644 --- a/d/DAE.cif +++ b/d/DAE.cif @@ -7,54 +7,55 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DAE DAE 'O,P-DINITROPHENYL AMINOETHYLDIPHOSPH' NON-POLYMER 36 28 . +DAE DAE "O,P-DINITROPHENYL AMINOETHYLDIPHOSPHATE-BERYLLIUM TRIFLUORIDE" NON-POLYMER 35 27 . data_comp_DAE loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DAE O2B O O -1.000 0.000 0.000 0.000 -DAE N2 N N 1.000 0.207 0.834 0.906 -DAE O2A O O 0.000 -0.698 1.632 1.230 -DAE C2 C CR6 0.000 1.536 0.877 1.598 -DAE C3 C CR16 0.000 2.537 -0.015 1.212 -DAE H3 H H 0.000 2.343 -0.730 0.422 -DAE C4 C CR6 0.000 3.782 0.004 1.833 -DAE N4 N N 1.000 4.828 -0.959 1.380 -DAE O4B O O -1.000 5.954 -0.999 1.892 -DAE O4A O O 0.000 4.589 -1.751 0.478 -DAE C5 C CR16 0.000 4.035 0.923 2.859 -DAE H5 H H 0.000 5.005 0.947 3.340 -DAE C6 C CR16 0.000 3.033 1.808 3.260 -DAE H6 H H 0.000 3.225 2.507 4.065 -DAE C1 C CR6 0.000 1.782 1.801 2.630 -DAE NA3 N NH1 0.000 0.752 2.731 3.042 -DAE HNA1 H H 0.000 -0.188 2.711 2.673 -DAE CA2 C CH2 0.000 1.199 3.708 4.046 -DAE HA21 H H 0.000 2.289 3.653 4.088 -DAE HA22 H H 0.000 0.783 3.397 5.007 -DAE CA1 C CH2 0.000 0.773 5.133 3.745 -DAE HA11 H H 0.000 0.896 5.310 2.674 -DAE HA12 H H 0.000 1.422 5.811 4.302 -DAE OE2 O O2 0.000 -0.593 5.363 4.115 -DAE PA P P 0.000 -1.092 6.894 4.265 -DAE OA1 O OP -0.500 -1.782 7.417 3.061 -DAE OA2 O OP -0.500 0.038 7.806 4.566 -DAE OA3 O O2 0.000 -2.121 6.818 5.487 -DAE PB P P 0.000 -2.979 7.929 6.232 -DAE OB1 O OP -0.500 -4.385 7.461 6.281 -DAE OB2 O OP -0.500 -2.822 9.258 5.592 -DAE OB3 O O2 0.000 -2.307 8.115 7.679 -DAE BE BE BE -1.000 -2.178 9.414 8.616 -DAE F1 F F 0.000 -3.530 9.643 9.296 -DAE F2 F F 0.000 -1.794 10.594 7.756 -DAE F3 F F 0.000 -1.063 9.138 9.610 +DAE BE BE BE BE 4.00 32.923 58.209 22.852 +DAE F1 F1 F F -1 31.711 57.244 22.771 +DAE F2 F2 F F -1 32.681 59.424 21.921 +DAE F3 F3 F F -1 33.070 58.713 24.311 +DAE PB PB P P 0 34.161 56.803 21.045 +DAE OB1 OB1 O O 0 33.498 55.441 21.096 +DAE OB2 OB2 O OP -1 33.521 57.726 20.027 +DAE OB3 OB3 O OP -1 34.294 57.440 22.415 +DAE OA3 OA3 O O2 0 35.673 56.545 20.524 +DAE PA PA P P 0 36.779 57.511 19.886 +DAE OA1 OA1 O OP -1 36.835 57.272 18.421 +DAE OA2 OA2 O O 0 36.551 58.893 20.380 +DAE OE2 OE2 O O2 0 38.091 56.917 20.568 +DAE NA3 NA3 N NH1 0 41.475 56.190 20.579 +DAE CA2 CA2 C CH2 0 40.412 56.951 21.235 +DAE CA1 CA1 C CH2 0 39.367 57.482 20.278 +DAE C1 C1 C CR6 0 42.839 56.260 20.639 +DAE C6 C6 C CR16 0 43.509 57.175 21.510 +DAE C5 C5 C CR16 0 44.881 57.246 21.572 +DAE C4 C4 C CR6 0 45.658 56.415 20.771 +DAE C3 C3 C CR16 0 45.076 55.517 19.913 +DAE C2 C2 C CR6 0 43.690 55.425 19.833 +DAE N4 N4 N NH0 1 47.132 56.499 20.843 +DAE O4A O4A O O 0 47.808 55.762 20.137 +DAE O4B O4B O OC -1 47.644 57.306 21.609 +DAE N2 N2 N NH0 1 43.154 54.444 18.895 +DAE O2A O2A O O 0 41.940 54.337 18.791 +DAE O2B O2B O OC -1 43.914 53.748 18.233 +DAE HNA1 HNA1 H H 0 41.181 55.547 20.059 +DAE HA21 HA21 H H 0 40.797 57.713 21.722 +DAE HA22 HA22 H H 0 39.971 56.371 21.897 +DAE HA11 HA11 H H 0 39.317 58.462 20.359 +DAE HA12 HA12 H H 0 39.620 57.262 19.353 +DAE H6 H6 H H 0 43.006 57.744 22.061 +DAE H5 H5 H H 0 45.284 57.863 22.161 +DAE H3 H3 H H 0 45.606 54.963 19.379 loop_ _chem_comp_tree.comp_id @@ -62,89 +63,130 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -DAE O2B n/a N2 START -DAE N2 O2B C2 . -DAE O2A N2 . . -DAE C2 N2 C1 . -DAE C3 C2 C4 . -DAE H3 C3 . . -DAE C4 C3 C5 . -DAE N4 C4 O4A . -DAE O4B N4 . . -DAE O4A N4 . . -DAE C5 C4 C6 . -DAE H5 C5 . . -DAE C6 C5 H6 . -DAE H6 C6 . . -DAE C1 C2 NA3 . -DAE NA3 C1 CA2 . -DAE HNA1 NA3 . . -DAE CA2 NA3 CA1 . -DAE HA21 CA2 . . -DAE HA22 CA2 . . -DAE CA1 CA2 OE2 . -DAE HA11 CA1 . . -DAE HA12 CA1 . . -DAE OE2 CA1 PA . -DAE PA OE2 OA3 . -DAE OA1 PA . . -DAE OA2 PA . . -DAE OA3 PA PB . -DAE PB OA3 OB3 . -DAE OB1 PB . . -DAE OB2 PB . . -DAE OB3 PB BE . -DAE BE OB3 F3 . -DAE F1 BE . . -DAE F2 BE . . -DAE F3 BE . END -DAE C1 C6 . ADD +DAE O2B n/a N2 START +DAE N2 O2B C2 . +DAE O2A N2 . . +DAE C2 N2 C1 . +DAE C3 C2 C4 . +DAE H3 C3 . . +DAE C4 C3 C5 . +DAE N4 C4 O4A . +DAE O4B N4 . . +DAE O4A N4 . . +DAE C5 C4 C6 . +DAE H5 C5 . . +DAE C6 C5 H6 . +DAE H6 C6 . . +DAE C1 C2 NA3 . +DAE NA3 C1 CA2 . +DAE HNA1 NA3 . . +DAE CA2 NA3 CA1 . +DAE HA21 CA2 . . +DAE HA22 CA2 . . +DAE CA1 CA2 OE2 . +DAE HA11 CA1 . . +DAE HA12 CA1 . . +DAE OE2 CA1 PA . +DAE PA OE2 OA3 . +DAE OA1 PA . . +DAE OA2 PA . . +DAE OA3 PA PB . +DAE PB OA3 OB3 . +DAE OB1 PB . . +DAE OB2 PB . . +DAE OB3 PB BE . +DAE BE OB3 F3 . +DAE F1 BE . . +DAE F2 BE . . +DAE F3 BE . END +DAE C1 C6 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DAE F1 F +DAE F2 F +DAE F3 F +DAE PB P(OP)(O)3 +DAE OB1 O(PO3) +DAE OB2 O(PO3) +DAE OB3 O(PO3) +DAE OA3 O(PO3)2 +DAE PA P(OC)(OP)(O)2 +DAE OA1 O(PO3) +DAE OA2 O(PO3) +DAE OE2 O(CCHH)(PO3) +DAE NA3 N(C[6a]C[6a]2)(CCHH)(H) +DAE CA2 C(NC[6a]H)(CHHO)(H)2 +DAE CA1 C(CHHN)(OP)(H)2 +DAE C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NCH){1|C<3>,2|H<1>} +DAE C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|N<3>} +DAE C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +DAE C4 C[6a](C[6a]C[6a]H)2(NOO){1|C<3>,1|H<1>,1|N<3>} +DAE C3 C[6a](C[6a]C[6a]N)2(H){1|C<3>,1|H<1>,1|N<3>} +DAE C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NOO){1|C<3>,1|H<1>,1|N<3>} +DAE N4 N(C[6a]C[6a]2)(O)2 +DAE O4A O(NC[6a]O) +DAE O4B O(NC[6a]O) +DAE N2 N(C[6a]C[6a]2)(O)2 +DAE O2A O(NC[6a]O) +DAE O2B O(NC[6a]O) +DAE HNA1 H(NC[6a]C) +DAE HA21 H(CCHN) +DAE HA22 H(CCHN) +DAE HA11 H(CCHO) +DAE HA12 H(CCHO) +DAE H6 H(C[6a]C[6a]2) +DAE H5 H(C[6a]C[6a]2) +DAE H3 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DAE F1 BE single 1.765 0.020 1.765 0.020 -DAE F2 BE single 1.765 0.020 1.765 0.020 -DAE F3 BE single 1.765 0.020 1.765 0.020 -DAE BE OB3 single 1.750 0.020 1.750 0.020 -DAE OB1 PB deloc 1.510 0.020 1.510 0.020 -DAE OB2 PB deloc 1.510 0.020 1.510 0.020 -DAE OB3 PB single 1.610 0.020 1.610 0.020 -DAE PB OA3 single 1.610 0.020 1.610 0.020 -DAE OA3 PA single 1.610 0.020 1.610 0.020 -DAE OA1 PA deloc 1.510 0.020 1.510 0.020 -DAE OA2 PA deloc 1.510 0.020 1.510 0.020 -DAE PA OE2 single 1.610 0.020 1.610 0.020 -DAE OE2 CA1 single 1.426 0.020 1.426 0.020 -DAE CA2 NA3 single 1.450 0.020 1.450 0.020 -DAE NA3 C1 single 1.350 0.020 1.350 0.020 -DAE HNA1 NA3 single 1.016 0.010 0.899 0.007 -DAE CA1 CA2 single 1.524 0.020 1.524 0.020 -DAE HA21 CA2 single 1.089 0.010 0.989 0.005 -DAE HA22 CA2 single 1.089 0.010 0.989 0.005 -DAE HA11 CA1 single 1.089 0.010 0.989 0.005 -DAE HA12 CA1 single 1.089 0.010 0.989 0.005 -DAE C1 C6 double 1.390 0.020 1.390 0.020 -DAE C1 C2 single 1.487 0.020 1.487 0.020 -DAE C6 C5 single 1.390 0.020 1.390 0.020 -DAE H6 C6 single 1.082 0.013 0.975 0.010 -DAE C5 C4 double 1.390 0.020 1.390 0.020 -DAE H5 C5 single 1.082 0.013 0.975 0.010 -DAE C4 C3 single 1.390 0.020 1.390 0.020 -DAE N4 C4 single 1.400 0.020 1.400 0.020 -DAE C3 C2 double 1.390 0.020 1.390 0.020 -DAE H3 C3 single 1.082 0.013 0.975 0.010 -DAE C2 N2 single 1.400 0.020 1.400 0.020 -DAE O4A N4 double 1.220 0.020 1.220 0.020 -DAE O4B N4 single 1.400 0.020 1.400 0.020 -DAE O2A N2 double 1.220 0.020 1.220 0.020 -DAE N2 O2B single 1.400 0.020 1.400 0.020 +DAE BE F1 SINGLE n 1.55 0.03 1.55 0.03 +DAE BE F2 SINGLE n 1.55 0.03 1.55 0.03 +DAE BE F3 SINGLE n 1.55 0.03 1.55 0.03 +DAE BE OB3 SINGLE n 1.63 0.03 1.63 0.03 +DAE PB OB1 DOUBLE n 1.516 0.0200 1.516 0.0200 +DAE PB OB2 SINGLE n 1.516 0.0200 1.516 0.0200 +DAE PB OB3 SINGLE n 1.516 0.0200 1.516 0.0200 +DAE PB OA3 SINGLE n 1.620 0.0143 1.620 0.0143 +DAE OA3 PA SINGLE n 1.601 0.0120 1.601 0.0120 +DAE PA OA1 SINGLE n 1.485 0.0100 1.485 0.0100 +DAE PA OA2 DOUBLE n 1.485 0.0100 1.485 0.0100 +DAE PA OE2 SINGLE n 1.592 0.0137 1.592 0.0137 +DAE OE2 CA1 SINGLE n 1.421 0.0188 1.421 0.0188 +DAE NA3 CA2 SINGLE n 1.454 0.0100 1.454 0.0100 +DAE NA3 C1 SINGLE n 1.345 0.0131 1.345 0.0131 +DAE CA2 CA1 SINGLE n 1.509 0.0127 1.509 0.0127 +DAE C1 C6 DOUBLE y 1.412 0.0149 1.412 0.0149 +DAE C1 C2 SINGLE y 1.430 0.0100 1.430 0.0100 +DAE C6 C5 SINGLE y 1.377 0.0128 1.377 0.0128 +DAE C5 C4 DOUBLE y 1.391 0.0103 1.391 0.0103 +DAE C4 C3 SINGLE y 1.370 0.0106 1.370 0.0106 +DAE C4 N4 SINGLE n 1.464 0.0113 1.464 0.0113 +DAE C3 C2 DOUBLE y 1.386 0.0100 1.386 0.0100 +DAE C2 N2 SINGLE n 1.447 0.0103 1.447 0.0103 +DAE N4 O4A DOUBLE n 1.222 0.0124 1.222 0.0124 +DAE N4 O4B SINGLE n 1.222 0.0124 1.222 0.0124 +DAE N2 O2A DOUBLE n 1.222 0.0124 1.222 0.0124 +DAE N2 O2B SINGLE n 1.222 0.0124 1.222 0.0124 +DAE NA3 HNA1 SINGLE n 1.013 0.0120 0.877 0.0200 +DAE CA2 HA21 SINGLE n 1.092 0.0100 0.984 0.0102 +DAE CA2 HA22 SINGLE n 1.092 0.0100 0.984 0.0102 +DAE CA1 HA11 SINGLE n 1.092 0.0100 0.984 0.0151 +DAE CA1 HA12 SINGLE n 1.092 0.0100 0.984 0.0151 +DAE C6 H6 SINGLE n 1.085 0.0150 0.942 0.0189 +DAE C5 H5 SINGLE n 1.085 0.0150 0.945 0.0200 +DAE C3 H3 SINGLE n 1.085 0.0150 0.937 0.0184 loop_ _chem_comp_angle.comp_id @@ -153,66 +195,66 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DAE O2B N2 O2A 120.000 3.000 -DAE O2B N2 C2 120.000 3.000 -DAE O2A N2 C2 120.000 3.000 -DAE N2 C2 C3 120.000 3.000 -DAE N2 C2 C1 120.000 3.000 -DAE C3 C2 C1 120.000 3.000 -DAE C2 C3 H3 120.000 3.000 -DAE C2 C3 C4 120.000 3.000 -DAE H3 C3 C4 120.000 3.000 -DAE C3 C4 N4 120.000 3.000 -DAE C3 C4 C5 120.000 3.000 -DAE N4 C4 C5 120.000 3.000 -DAE C4 N4 O4B 120.000 3.000 -DAE C4 N4 O4A 120.000 3.000 -DAE O4B N4 O4A 120.000 3.000 -DAE C4 C5 H5 120.000 3.000 -DAE C4 C5 C6 120.000 3.000 -DAE H5 C5 C6 120.000 3.000 -DAE C5 C6 H6 120.000 3.000 -DAE C5 C6 C1 120.000 3.000 -DAE H6 C6 C1 120.000 3.000 -DAE C2 C1 NA3 120.000 3.000 -DAE C2 C1 C6 120.000 3.000 -DAE NA3 C1 C6 120.000 3.000 -DAE C1 NA3 HNA1 120.000 3.000 -DAE C1 NA3 CA2 120.000 3.000 -DAE HNA1 NA3 CA2 118.500 3.000 -DAE NA3 CA2 HA21 109.470 3.000 -DAE NA3 CA2 HA22 109.470 3.000 -DAE NA3 CA2 CA1 112.000 3.000 -DAE HA21 CA2 HA22 107.900 3.000 -DAE HA21 CA2 CA1 109.470 3.000 -DAE HA22 CA2 CA1 109.470 3.000 -DAE CA2 CA1 HA11 109.470 3.000 -DAE CA2 CA1 HA12 109.470 3.000 -DAE CA2 CA1 OE2 109.470 3.000 -DAE HA11 CA1 HA12 107.900 3.000 -DAE HA11 CA1 OE2 109.470 3.000 -DAE HA12 CA1 OE2 109.470 3.000 -DAE CA1 OE2 PA 120.500 3.000 -DAE OE2 PA OA1 108.200 3.000 -DAE OE2 PA OA2 108.200 3.000 -DAE OE2 PA OA3 102.600 3.000 -DAE OA1 PA OA2 119.900 3.000 -DAE OA1 PA OA3 108.200 3.000 -DAE OA2 PA OA3 108.200 3.000 -DAE PA OA3 PB 120.500 3.000 -DAE OA3 PB OB1 108.200 3.000 -DAE OA3 PB OB2 108.200 3.000 -DAE OA3 PB OB3 102.600 3.000 -DAE OB1 PB OB2 119.900 3.000 -DAE OB1 PB OB3 108.200 3.000 -DAE OB2 PB OB3 108.200 3.000 -DAE PB OB3 BE 120.000 3.000 -DAE OB3 BE F1 120.000 3.000 -DAE OB3 BE F2 120.000 3.000 -DAE OB3 BE F3 120.000 3.000 -DAE F1 BE F2 120.000 3.000 -DAE F1 BE F3 120.000 3.000 -DAE F2 BE F3 120.000 3.000 +DAE BE OB3 PB 109.47 5.0 +DAE OB1 PB OB2 112.609 3.00 +DAE OB1 PB OB3 112.609 3.00 +DAE OB1 PB OA3 106.004 3.00 +DAE OB2 PB OB3 112.609 3.00 +DAE OB2 PB OA3 106.004 3.00 +DAE OB3 PB OA3 106.004 3.00 +DAE PB OA3 PA 132.613 3.00 +DAE OA3 PA OA1 109.053 3.00 +DAE OA3 PA OA2 109.053 3.00 +DAE OA3 PA OE2 100.260 3.00 +DAE OA1 PA OA2 118.805 3.00 +DAE OA1 PA OE2 108.662 3.00 +DAE OA2 PA OE2 108.662 3.00 +DAE PA OE2 CA1 119.008 2.40 +DAE CA2 NA3 C1 124.009 2.26 +DAE CA2 NA3 HNA1 119.706 3.00 +DAE C1 NA3 HNA1 116.301 3.00 +DAE NA3 CA2 CA1 111.841 3.00 +DAE NA3 CA2 HA21 109.261 1.50 +DAE NA3 CA2 HA22 109.261 1.50 +DAE CA1 CA2 HA21 108.966 1.50 +DAE CA1 CA2 HA22 108.966 1.50 +DAE HA21 CA2 HA22 107.932 1.50 +DAE OE2 CA1 CA2 109.008 3.00 +DAE OE2 CA1 HA11 109.451 1.50 +DAE OE2 CA1 HA12 109.451 1.50 +DAE CA2 CA1 HA11 109.569 1.50 +DAE CA2 CA1 HA12 109.569 1.50 +DAE HA11 CA1 HA12 108.575 3.00 +DAE NA3 C1 C6 120.309 1.50 +DAE NA3 C1 C2 123.537 1.50 +DAE C6 C1 C2 116.155 1.50 +DAE C1 C6 C5 120.500 1.50 +DAE C1 C6 H6 119.561 1.50 +DAE C5 C6 H6 119.936 1.50 +DAE C6 C5 C4 119.684 1.50 +DAE C6 C5 H5 119.791 1.50 +DAE C4 C5 H5 120.525 1.50 +DAE C5 C4 C3 122.747 1.50 +DAE C5 C4 N4 118.869 1.50 +DAE C3 C4 N4 118.384 1.50 +DAE C4 C3 C2 119.480 1.50 +DAE C4 C3 H3 120.887 1.70 +DAE C2 C3 H3 119.633 1.50 +DAE C1 C2 C3 121.438 1.50 +DAE C1 C2 N2 122.245 1.50 +DAE C3 C2 N2 116.317 1.50 +DAE C4 N4 O4A 118.248 1.50 +DAE C4 N4 O4B 118.248 1.50 +DAE O4A N4 O4B 123.504 1.50 +DAE C2 N2 O2A 118.450 1.50 +DAE C2 N2 O2B 118.450 1.50 +DAE O2A N2 O2B 123.101 1.50 +DAE F1 BE F2 109.47 5.0 +DAE F1 BE F3 109.47 5.0 +DAE F1 BE OB3 109.47 5.0 +DAE F2 BE F3 109.47 5.0 +DAE F2 BE OB3 109.47 5.0 +DAE F3 BE OB3 109.47 5.0 loop_ _chem_comp_tor.comp_id @@ -224,23 +266,21 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DAE var_1 O2B N2 C2 C1 -179.398 20.000 1 -DAE CONST_1 N2 C2 C3 C4 180.000 0.000 0 -DAE CONST_2 C2 C3 C4 C5 0.000 0.000 0 -DAE var_2 C3 C4 N4 O4A -0.048 20.000 1 -DAE CONST_3 C3 C4 C5 C6 0.000 0.000 0 -DAE CONST_4 C4 C5 C6 C1 0.000 0.000 0 -DAE CONST_5 N2 C2 C1 NA3 0.000 0.000 0 -DAE CONST_6 C2 C1 C6 C5 0.000 0.000 0 -DAE var_3 C2 C1 NA3 CA2 -174.893 20.000 1 -DAE var_4 C1 NA3 CA2 CA1 134.196 20.000 3 -DAE var_5 NA3 CA2 CA1 OE2 79.579 20.000 3 -DAE var_6 CA2 CA1 OE2 PA 162.896 20.000 1 -DAE var_7 CA1 OE2 PA OA3 -144.181 20.000 1 -DAE var_8 OE2 PA OA3 PB 178.139 20.000 1 -DAE var_9 PA OA3 PB OB3 -108.582 20.000 1 -DAE var_10 OA3 PB OB3 BE 147.577 20.000 1 -DAE var_11 PB OB3 BE F3 -160.765 20.000 1 +DAE sp3_sp3_1 CA2 CA1 OE2 PA 180.000 10.0 3 +DAE sp2_sp3_1 C1 NA3 CA2 CA1 120.000 20.0 6 +DAE sp2_sp2_1 C6 C1 NA3 CA2 180.000 5.0 2 +DAE sp3_sp3_2 OE2 CA1 CA2 NA3 180.000 10.0 3 +DAE const_0 NA3 C1 C6 C5 180.000 0.0 1 +DAE const_1 NA3 C1 C2 N2 0.000 0.0 1 +DAE const_2 C4 C5 C6 C1 0.000 0.0 1 +DAE const_3 N4 C4 C5 C6 180.000 0.0 1 +DAE const_4 C2 C3 C4 N4 180.000 0.0 1 +DAE sp2_sp2_2 C5 C4 N4 O4A 180.000 5.0 2 +DAE const_5 N2 C2 C3 C4 180.000 0.0 1 +DAE sp2_sp2_3 C1 C2 N2 O2A 180.000 5.0 2 +DAE sp3_sp3_3 PA OA3 PB OB1 60.000 10.0 3 +DAE sp3_sp3_4 PB OA3 PA OA1 180.000 10.0 3 +DAE sp3_sp3_5 CA1 OE2 PA OA3 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -250,35 +290,58 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -DAE chir_01 BE OB3 F1 F2 both +DAE chir_1 PB OA3 OB2 OB3 both +DAE chir_2 PA OA3 OE2 OA1 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DAE plan-1 NA3 0.020 -DAE plan-1 CA2 0.020 -DAE plan-1 C1 0.020 -DAE plan-1 HNA1 0.020 -DAE plan-2 C1 0.020 -DAE plan-2 NA3 0.020 -DAE plan-2 C6 0.020 -DAE plan-2 C2 0.020 -DAE plan-2 C5 0.020 -DAE plan-2 C4 0.020 -DAE plan-2 C3 0.020 -DAE plan-2 H6 0.020 -DAE plan-2 H5 0.020 -DAE plan-2 N4 0.020 -DAE plan-2 H3 0.020 -DAE plan-2 N2 0.020 +DAE plan-1 C1 0.020 +DAE plan-1 C2 0.020 +DAE plan-1 C3 0.020 +DAE plan-1 C4 0.020 +DAE plan-1 C5 0.020 +DAE plan-1 C6 0.020 +DAE plan-1 H3 0.020 +DAE plan-1 H5 0.020 +DAE plan-1 H6 0.020 +DAE plan-1 N2 0.020 +DAE plan-1 N4 0.020 +DAE plan-1 NA3 0.020 +DAE plan-2 C1 0.020 +DAE plan-2 CA2 0.020 DAE plan-2 HNA1 0.020 -DAE plan-3 N4 0.020 -DAE plan-3 C4 0.020 -DAE plan-3 O4A 0.020 -DAE plan-3 O4B 0.020 -DAE plan-4 N2 0.020 -DAE plan-4 C2 0.020 -DAE plan-4 O2A 0.020 -DAE plan-4 O2B 0.020 +DAE plan-2 NA3 0.020 +DAE plan-3 C4 0.020 +DAE plan-3 N4 0.020 +DAE plan-3 O4A 0.020 +DAE plan-3 O4B 0.020 +DAE plan-4 C2 0.020 +DAE plan-4 N2 0.020 +DAE plan-4 O2A 0.020 +DAE plan-4 O2B 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DAE ring-1 C1 YES +DAE ring-1 C6 YES +DAE ring-1 C5 YES +DAE ring-1 C4 YES +DAE ring-1 C3 YES +DAE ring-1 C2 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DAE acedrg 311 'dictionary generator' +DAE 'acedrg_database' 12 'data source' +DAE rdkit 2019.09.1 'Chemoinformatics tool' +DAE servalcat 0.4.93 'optimization tool' +DAE metalCoord 0.1.63 'metal coordination analysis' diff --git a/d/DAQ.cif b/d/DAQ.cif index f34b684de..0959d9375 100644 --- a/d/DAQ.cif +++ b/d/DAQ.cif @@ -7,57 +7,58 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DAQ DAQ 'O,P-DINITROPHENYL AMINOPROPYLDIPHOSP' NON-POLYMER 39 29 . +DAQ DAQ "O,P-DINITROPHENYL AMINOPROPYLDIPHOSPHATE BERYLLIUM TRIFLUORIDE" NON-POLYMER 38 28 . data_comp_DAQ loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DAQ O2B O O -1.000 44.469 53.806 18.672 -DAQ N2 N N 1.000 43.804 54.596 19.435 -DAQ O2A O O 0.000 42.606 54.446 19.414 -DAQ C2 C CR6 0.000 44.440 55.723 20.259 -DAQ C3 C CR16 0.000 45.828 55.935 20.224 -DAQ H3 H H 0.000 46.446 55.324 19.578 -DAQ C4 C CR6 0.000 46.415 56.914 21.004 -DAQ N4 N N 1.000 47.879 57.162 21.011 -DAQ O4B O O -1.000 48.625 56.366 20.388 -DAQ O4A O O 0.000 48.308 58.047 21.786 -DAQ C5 C CR16 0.000 45.610 57.732 21.787 -DAQ H5 H H 0.000 46.055 58.528 22.371 -DAQ C6 C CR16 0.000 44.229 57.530 21.823 -DAQ H6 H H 0.000 43.609 58.136 22.472 -DAQ C1 C CR6 0.000 43.655 56.558 21.032 -DAQ NA3 N NH1 0.000 42.222 56.435 21.014 -DAQ HNA1 H H 0.000 41.786 55.747 20.416 -DAQ CA3 C CH2 0.000 41.396 57.291 21.848 -DAQ HA31 H H 0.000 41.208 58.205 21.281 -DAQ HA32 H H 0.000 41.981 57.531 22.738 -DAQ CA2 C CH2 0.000 40.068 56.665 22.263 -DAQ HA21 H H 0.000 40.060 56.634 23.355 -DAQ HA22 H H 0.000 40.062 55.646 21.871 -DAQ CA1 C CH2 0.000 38.850 57.401 21.771 -DAQ HA11 H H 0.000 39.107 58.462 21.794 -DAQ HA12 H H 0.000 38.061 57.203 22.500 -DAQ OE2 O O2 0.000 38.384 57.042 20.440 -DAQ PA P P 0.000 36.880 57.588 20.064 -DAQ OA1 O OP -0.500 36.509 57.444 18.635 -DAQ OA2 O OP -0.500 36.863 59.050 20.313 -DAQ OA3 O O2 0.000 35.783 56.756 20.920 -DAQ PB P P 0.000 34.195 56.836 21.009 -DAQ OB1 O OP -0.500 33.647 55.460 20.934 -DAQ OB2 O OP -0.500 33.648 57.789 20.013 -DAQ OB3 O O2 0.000 33.840 57.489 22.466 -DAQ BE BE BE 0.000 32.622 58.347 23.006 -DAQ F1 F F 0.000 31.335 57.563 23.313 -DAQ F2 F F 0.000 33.135 58.966 24.276 -DAQ F3 F F 0.000 32.381 59.440 22.023 +DAQ BE BE BE BE 4.00 32.702 58.176 22.711 +DAQ F1 F1 F F -1 31.564 57.162 22.424 +DAQ F2 F2 F F -1 32.592 58.653 24.181 +DAQ F3 F3 F F -1 32.555 59.400 21.772 +DAQ PB PB P P 0 34.273 56.850 21.110 +DAQ OB1 OB1 O O 0 33.742 55.431 21.071 +DAQ OB2 OB2 O OP -1 33.688 57.723 20.018 +DAQ OB3 OB3 O OP -1 34.161 57.478 22.487 +DAQ OA3 OA3 O O2 0 35.859 56.744 20.794 +DAQ PA PA P P 0 36.872 57.704 20.008 +DAQ OA1 OA1 O OP -1 36.763 57.401 18.558 +DAQ OA2 OA2 O O 0 36.644 59.107 20.439 +DAQ OE2 OE2 O O2 0 38.301 57.193 20.504 +DAQ NA3 NA3 N NH1 0 42.249 56.505 21.065 +DAQ CA2 CA2 C CH2 0 39.984 56.528 22.062 +DAQ CA1 CA1 C CH2 0 38.705 57.314 21.826 +DAQ C1 C1 C CR6 0 43.611 56.631 21.032 +DAQ C6 C6 C CR16 0 44.294 57.673 21.736 +DAQ C5 C5 C CR16 0 45.663 57.797 21.699 +DAQ C4 C4 C CR6 0 46.425 56.897 20.962 +DAQ C3 C3 C CR16 0 45.831 55.876 20.264 +DAQ C2 C2 C CR6 0 44.448 55.729 20.284 +DAQ N4 N4 N NH0 1 47.896 57.039 20.929 +DAQ O4A O4A O O 0 48.420 57.946 21.563 +DAQ O4B O4B O OC -1 48.558 56.248 20.268 +DAQ N2 N2 N NH0 1 43.898 54.617 19.516 +DAQ O2A O2A O O 0 42.688 54.441 19.524 +DAQ O2B O2B O OC -1 44.644 53.885 18.876 +DAQ CA3 CA3 C CH2 0 41.273 57.302 21.812 +DAQ HNA1 HNA1 H H 0 41.936 55.883 20.532 +DAQ HA21 HA21 H H 0 39.969 55.731 21.489 +DAQ HA22 HA22 H H 0 39.989 56.220 22.994 +DAQ HA11 HA11 H H 0 38.000 56.969 22.417 +DAQ HA12 HA12 H H 0 38.843 58.263 22.044 +DAQ H6 H6 H H 0 43.802 58.295 22.239 +DAQ H5 H5 H H 0 46.074 58.499 22.178 +DAQ H3 H3 H H 0 46.351 55.276 19.773 +DAQ HA31 HA31 H H 0 41.091 58.128 21.308 +DAQ HA32 HA32 H H 0 41.661 57.564 22.677 loop_ _chem_comp_tree.comp_id @@ -65,95 +66,139 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -DAQ O2B n/a N2 START -DAQ N2 O2B C2 . -DAQ O2A N2 . . -DAQ C2 N2 C1 . -DAQ C3 C2 C4 . -DAQ H3 C3 . . -DAQ C4 C3 C5 . -DAQ N4 C4 O4A . -DAQ O4B N4 . . -DAQ O4A N4 . . -DAQ C5 C4 C6 . -DAQ H5 C5 . . -DAQ C6 C5 H6 . -DAQ H6 C6 . . -DAQ C1 C2 NA3 . -DAQ NA3 C1 CA3 . -DAQ HNA1 NA3 . . -DAQ CA3 NA3 CA2 . -DAQ HA31 CA3 . . -DAQ HA32 CA3 . . -DAQ CA2 CA3 CA1 . -DAQ HA21 CA2 . . -DAQ HA22 CA2 . . -DAQ CA1 CA2 OE2 . -DAQ HA11 CA1 . . -DAQ HA12 CA1 . . -DAQ OE2 CA1 PA . -DAQ PA OE2 OA3 . -DAQ OA1 PA . . -DAQ OA2 PA . . -DAQ OA3 PA PB . -DAQ PB OA3 OB3 . -DAQ OB1 PB . . -DAQ OB2 PB . . -DAQ OB3 PB BE . -DAQ BE OB3 F3 . -DAQ F1 BE . . -DAQ F2 BE . . -DAQ F3 BE . END -DAQ C1 C6 . ADD +DAQ O2B n/a N2 START +DAQ N2 O2B C2 . +DAQ O2A N2 . . +DAQ C2 N2 C1 . +DAQ C3 C2 C4 . +DAQ H3 C3 . . +DAQ C4 C3 C5 . +DAQ N4 C4 O4A . +DAQ O4B N4 . . +DAQ O4A N4 . . +DAQ C5 C4 C6 . +DAQ H5 C5 . . +DAQ C6 C5 H6 . +DAQ H6 C6 . . +DAQ C1 C2 NA3 . +DAQ NA3 C1 CA3 . +DAQ HNA1 NA3 . . +DAQ CA3 NA3 CA2 . +DAQ HA31 CA3 . . +DAQ HA32 CA3 . . +DAQ CA2 CA3 CA1 . +DAQ HA21 CA2 . . +DAQ HA22 CA2 . . +DAQ CA1 CA2 OE2 . +DAQ HA11 CA1 . . +DAQ HA12 CA1 . . +DAQ OE2 CA1 PA . +DAQ PA OE2 OA3 . +DAQ OA1 PA . . +DAQ OA2 PA . . +DAQ OA3 PA PB . +DAQ PB OA3 OB3 . +DAQ OB1 PB . . +DAQ OB2 PB . . +DAQ OB3 PB BE . +DAQ BE OB3 F3 . +DAQ F1 BE . . +DAQ F2 BE . . +DAQ F3 BE . END +DAQ C1 C6 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DAQ F1 F +DAQ F2 F +DAQ F3 F +DAQ PB P(OP)(O)3 +DAQ OB1 O(PO3) +DAQ OB2 O(PO3) +DAQ OB3 O(PO3) +DAQ OA3 O(PO3)2 +DAQ PA P(OC)(OP)(O)2 +DAQ OA1 O(PO3) +DAQ OA2 O(PO3) +DAQ OE2 O(CCHH)(PO3) +DAQ NA3 N(C[6a]C[6a]2)(CCHH)(H) +DAQ CA2 C(CHHN)(CHHO)(H)2 +DAQ CA1 C(CCHH)(OP)(H)2 +DAQ C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NCH){1|C<3>,2|H<1>} +DAQ C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|N<3>} +DAQ C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +DAQ C4 C[6a](C[6a]C[6a]H)2(NOO){1|C<3>,1|H<1>,1|N<3>} +DAQ C3 C[6a](C[6a]C[6a]N)2(H){1|C<3>,1|H<1>,1|N<3>} +DAQ C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NOO){1|C<3>,1|H<1>,1|N<3>} +DAQ N4 N(C[6a]C[6a]2)(O)2 +DAQ O4A O(NC[6a]O) +DAQ O4B O(NC[6a]O) +DAQ N2 N(C[6a]C[6a]2)(O)2 +DAQ O2A O(NC[6a]O) +DAQ O2B O(NC[6a]O) +DAQ CA3 C(NC[6a]H)(CCHH)(H)2 +DAQ HNA1 H(NC[6a]C) +DAQ HA21 H(CCCH) +DAQ HA22 H(CCCH) +DAQ HA11 H(CCHO) +DAQ HA12 H(CCHO) +DAQ H6 H(C[6a]C[6a]2) +DAQ H5 H(C[6a]C[6a]2) +DAQ H3 H(C[6a]C[6a]2) +DAQ HA31 H(CCHN) +DAQ HA32 H(CCHN) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DAQ F1 BE single 1.765 0.020 1.765 0.020 -DAQ F2 BE single 1.765 0.020 1.765 0.020 -DAQ F3 BE single 1.765 0.020 1.765 0.020 -DAQ BE OB3 single 1.750 0.020 1.750 0.020 -DAQ OB1 PB deloc 1.510 0.020 1.510 0.020 -DAQ OB2 PB deloc 1.510 0.020 1.510 0.020 -DAQ OB3 PB single 1.610 0.020 1.610 0.020 -DAQ PB OA3 single 1.610 0.020 1.610 0.020 -DAQ OA3 PA single 1.610 0.020 1.610 0.020 -DAQ OA1 PA deloc 1.510 0.020 1.510 0.020 -DAQ OA2 PA deloc 1.510 0.020 1.510 0.020 -DAQ PA OE2 single 1.610 0.020 1.610 0.020 -DAQ OE2 CA1 single 1.426 0.020 1.426 0.020 -DAQ NA3 C1 single 1.350 0.020 1.350 0.020 -DAQ CA3 NA3 single 1.450 0.020 1.450 0.020 -DAQ HNA1 NA3 single 1.016 0.010 0.899 0.007 -DAQ CA1 CA2 single 1.524 0.020 1.524 0.020 -DAQ CA2 CA3 single 1.524 0.020 1.524 0.020 -DAQ HA21 CA2 single 1.089 0.010 0.989 0.005 -DAQ HA22 CA2 single 1.089 0.010 0.989 0.005 -DAQ HA11 CA1 single 1.089 0.010 0.989 0.005 -DAQ HA12 CA1 single 1.089 0.010 0.989 0.005 -DAQ C1 C6 double 1.390 0.020 1.390 0.020 -DAQ C1 C2 single 1.487 0.020 1.487 0.020 -DAQ C6 C5 single 1.390 0.020 1.390 0.020 -DAQ H6 C6 single 1.082 0.013 0.975 0.010 -DAQ C5 C4 double 1.390 0.020 1.390 0.020 -DAQ H5 C5 single 1.082 0.013 0.975 0.010 -DAQ C4 C3 single 1.390 0.020 1.390 0.020 -DAQ N4 C4 single 1.400 0.020 1.400 0.020 -DAQ C3 C2 double 1.390 0.020 1.390 0.020 -DAQ H3 C3 single 1.082 0.013 0.975 0.010 -DAQ C2 N2 single 1.400 0.020 1.400 0.020 -DAQ O4A N4 double 1.220 0.020 1.220 0.020 -DAQ O4B N4 single 1.400 0.020 1.400 0.020 -DAQ O2A N2 double 1.220 0.020 1.220 0.020 -DAQ N2 O2B single 1.400 0.020 1.400 0.020 -DAQ HA31 CA3 single 1.089 0.010 0.989 0.005 -DAQ HA32 CA3 single 1.089 0.010 0.989 0.005 +DAQ BE F1 SINGLE n 1.55 0.03 1.55 0.03 +DAQ BE F2 SINGLE n 1.55 0.03 1.55 0.03 +DAQ BE F3 SINGLE n 1.55 0.03 1.55 0.03 +DAQ BE OB3 SINGLE n 1.63 0.03 1.63 0.03 +DAQ PB OB1 DOUBLE n 1.516 0.0200 1.516 0.0200 +DAQ PB OB2 SINGLE n 1.516 0.0200 1.516 0.0200 +DAQ PB OB3 SINGLE n 1.516 0.0200 1.516 0.0200 +DAQ PB OA3 SINGLE n 1.620 0.0143 1.620 0.0143 +DAQ OA3 PA SINGLE n 1.601 0.0120 1.601 0.0120 +DAQ PA OA1 SINGLE n 1.485 0.0100 1.485 0.0100 +DAQ PA OA2 DOUBLE n 1.485 0.0100 1.485 0.0100 +DAQ PA OE2 SINGLE n 1.592 0.0137 1.592 0.0137 +DAQ OE2 CA1 SINGLE n 1.379 0.0200 1.379 0.0200 +DAQ NA3 C1 SINGLE n 1.345 0.0131 1.345 0.0131 +DAQ NA3 CA3 SINGLE n 1.455 0.0100 1.455 0.0100 +DAQ CA2 CA1 SINGLE n 1.511 0.0142 1.511 0.0142 +DAQ CA2 CA3 SINGLE n 1.515 0.0100 1.515 0.0100 +DAQ C1 C6 DOUBLE y 1.412 0.0149 1.412 0.0149 +DAQ C1 C2 SINGLE y 1.430 0.0100 1.430 0.0100 +DAQ C6 C5 SINGLE y 1.377 0.0128 1.377 0.0128 +DAQ C5 C4 DOUBLE y 1.391 0.0103 1.391 0.0103 +DAQ C4 C3 SINGLE y 1.370 0.0106 1.370 0.0106 +DAQ C4 N4 SINGLE n 1.464 0.0113 1.464 0.0113 +DAQ C3 C2 DOUBLE y 1.386 0.0100 1.386 0.0100 +DAQ C2 N2 SINGLE n 1.447 0.0103 1.447 0.0103 +DAQ N4 O4A DOUBLE n 1.222 0.0124 1.222 0.0124 +DAQ N4 O4B SINGLE n 1.222 0.0124 1.222 0.0124 +DAQ N2 O2A DOUBLE n 1.222 0.0124 1.222 0.0124 +DAQ N2 O2B SINGLE n 1.222 0.0124 1.222 0.0124 +DAQ NA3 HNA1 SINGLE n 1.013 0.0120 0.877 0.0200 +DAQ CA2 HA21 SINGLE n 1.092 0.0100 0.982 0.0161 +DAQ CA2 HA22 SINGLE n 1.092 0.0100 0.982 0.0161 +DAQ CA1 HA11 SINGLE n 1.092 0.0100 0.983 0.0114 +DAQ CA1 HA12 SINGLE n 1.092 0.0100 0.983 0.0114 +DAQ C6 H6 SINGLE n 1.085 0.0150 0.942 0.0189 +DAQ C5 H5 SINGLE n 1.085 0.0150 0.945 0.0200 +DAQ C3 H3 SINGLE n 1.085 0.0150 0.937 0.0184 +DAQ CA3 HA31 SINGLE n 1.092 0.0100 0.984 0.0102 +DAQ CA3 HA32 SINGLE n 1.092 0.0100 0.984 0.0102 loop_ _chem_comp_angle.comp_id @@ -162,72 +207,72 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DAQ O2B N2 O2A 120.000 3.000 -DAQ O2B N2 C2 120.000 3.000 -DAQ O2A N2 C2 120.000 3.000 -DAQ N2 C2 C3 120.000 3.000 -DAQ N2 C2 C1 120.000 3.000 -DAQ C3 C2 C1 120.000 3.000 -DAQ C2 C3 H3 120.000 3.000 -DAQ C2 C3 C4 120.000 3.000 -DAQ H3 C3 C4 120.000 3.000 -DAQ C3 C4 N4 120.000 3.000 -DAQ C3 C4 C5 120.000 3.000 -DAQ N4 C4 C5 120.000 3.000 -DAQ C4 N4 O4B 120.000 3.000 -DAQ C4 N4 O4A 120.000 3.000 -DAQ O4B N4 O4A 120.000 3.000 -DAQ C4 C5 H5 120.000 3.000 -DAQ C4 C5 C6 120.000 3.000 -DAQ H5 C5 C6 120.000 3.000 -DAQ C5 C6 H6 120.000 3.000 -DAQ C5 C6 C1 120.000 3.000 -DAQ H6 C6 C1 120.000 3.000 -DAQ C2 C1 NA3 120.000 3.000 -DAQ C2 C1 C6 120.000 3.000 -DAQ NA3 C1 C6 120.000 3.000 -DAQ C1 NA3 HNA1 120.000 3.000 -DAQ C1 NA3 CA3 120.000 3.000 -DAQ HNA1 NA3 CA3 118.500 3.000 -DAQ NA3 CA3 HA31 109.470 3.000 -DAQ NA3 CA3 HA32 109.470 3.000 -DAQ NA3 CA3 CA2 112.000 3.000 -DAQ HA31 CA3 HA32 107.900 3.000 -DAQ HA31 CA3 CA2 109.470 3.000 -DAQ HA32 CA3 CA2 109.470 3.000 -DAQ CA3 CA2 HA21 109.470 3.000 -DAQ CA3 CA2 HA22 109.470 3.000 -DAQ CA3 CA2 CA1 111.000 3.000 -DAQ HA21 CA2 HA22 107.900 3.000 -DAQ HA21 CA2 CA1 109.470 3.000 -DAQ HA22 CA2 CA1 109.470 3.000 -DAQ CA2 CA1 HA11 109.470 3.000 -DAQ CA2 CA1 HA12 109.470 3.000 -DAQ CA2 CA1 OE2 109.470 3.000 -DAQ HA11 CA1 HA12 107.900 3.000 -DAQ HA11 CA1 OE2 109.470 3.000 -DAQ HA12 CA1 OE2 109.470 3.000 -DAQ CA1 OE2 PA 120.500 3.000 -DAQ OE2 PA OA1 108.200 3.000 -DAQ OE2 PA OA2 108.200 3.000 -DAQ OE2 PA OA3 102.600 3.000 -DAQ OA1 PA OA2 119.900 3.000 -DAQ OA1 PA OA3 108.200 3.000 -DAQ OA2 PA OA3 108.200 3.000 -DAQ PA OA3 PB 120.500 3.000 -DAQ OA3 PB OB1 108.200 3.000 -DAQ OA3 PB OB2 108.200 3.000 -DAQ OA3 PB OB3 102.600 3.000 -DAQ OB1 PB OB2 119.900 3.000 -DAQ OB1 PB OB3 108.200 3.000 -DAQ OB2 PB OB3 108.200 3.000 -DAQ PB OB3 BE 120.000 3.000 -DAQ OB3 BE F1 120.000 3.000 -DAQ OB3 BE F2 120.000 3.000 -DAQ OB3 BE F3 120.000 3.000 -DAQ F1 BE F2 120.000 3.000 -DAQ F1 BE F3 120.000 3.000 -DAQ F2 BE F3 120.000 3.000 +DAQ BE OB3 PB 109.47 5.0 +DAQ OB1 PB OB2 112.609 3.00 +DAQ OB1 PB OB3 112.609 3.00 +DAQ OB1 PB OA3 106.004 3.00 +DAQ OB2 PB OB3 112.609 3.00 +DAQ OB2 PB OA3 106.004 3.00 +DAQ OB3 PB OA3 106.004 3.00 +DAQ PB OA3 PA 132.613 3.00 +DAQ OA3 PA OA1 109.053 3.00 +DAQ OA3 PA OA2 109.053 3.00 +DAQ OA3 PA OE2 100.260 3.00 +DAQ OA1 PA OA2 118.805 3.00 +DAQ OA1 PA OE2 108.662 3.00 +DAQ OA2 PA OE2 108.662 3.00 +DAQ PA OE2 CA1 119.008 2.40 +DAQ C1 NA3 CA3 124.552 1.50 +DAQ C1 NA3 HNA1 116.685 3.00 +DAQ CA3 NA3 HNA1 118.763 3.00 +DAQ CA1 CA2 CA3 113.037 1.50 +DAQ CA1 CA2 HA21 108.781 1.80 +DAQ CA1 CA2 HA22 108.781 1.80 +DAQ CA3 CA2 HA21 108.459 1.50 +DAQ CA3 CA2 HA22 108.459 1.50 +DAQ HA21 CA2 HA22 107.742 1.50 +DAQ OE2 CA1 CA2 110.893 3.00 +DAQ OE2 CA1 HA11 109.706 1.50 +DAQ OE2 CA1 HA12 109.706 1.50 +DAQ CA2 CA1 HA11 109.681 1.50 +DAQ CA2 CA1 HA12 109.681 1.50 +DAQ HA11 CA1 HA12 108.138 1.50 +DAQ NA3 C1 C6 120.309 1.50 +DAQ NA3 C1 C2 123.537 1.50 +DAQ C6 C1 C2 116.155 1.50 +DAQ C1 C6 C5 120.500 1.50 +DAQ C1 C6 H6 119.561 1.50 +DAQ C5 C6 H6 119.936 1.50 +DAQ C6 C5 C4 119.684 1.50 +DAQ C6 C5 H5 119.791 1.50 +DAQ C4 C5 H5 120.525 1.50 +DAQ C5 C4 C3 122.747 1.50 +DAQ C5 C4 N4 118.869 1.50 +DAQ C3 C4 N4 118.384 1.50 +DAQ C4 C3 C2 119.480 1.50 +DAQ C4 C3 H3 120.887 1.70 +DAQ C2 C3 H3 119.633 1.50 +DAQ C1 C2 C3 121.438 1.50 +DAQ C1 C2 N2 122.245 1.50 +DAQ C3 C2 N2 116.317 1.50 +DAQ C4 N4 O4A 118.248 1.50 +DAQ C4 N4 O4B 118.248 1.50 +DAQ O4A N4 O4B 123.504 1.50 +DAQ C2 N2 O2A 118.450 1.50 +DAQ C2 N2 O2B 118.450 1.50 +DAQ O2A N2 O2B 123.101 1.50 +DAQ NA3 CA3 CA2 109.562 1.50 +DAQ NA3 CA3 HA31 109.248 1.50 +DAQ NA3 CA3 HA32 109.248 1.50 +DAQ CA2 CA3 HA31 110.281 1.50 +DAQ CA2 CA3 HA32 110.281 1.50 +DAQ HA31 CA3 HA32 107.923 1.50 +DAQ F1 BE F2 109.47 5.0 +DAQ F1 BE F3 109.47 5.0 +DAQ F1 BE OB3 109.47 5.0 +DAQ F2 BE F3 109.47 5.0 +DAQ F2 BE OB3 109.47 5.0 +DAQ F3 BE OB3 109.47 5.0 loop_ _chem_comp_tor.comp_id @@ -239,52 +284,83 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DAQ var_1 O2B N2 C2 C1 178.263 20.000 1 -DAQ CONST_1 N2 C2 C3 C4 180.000 0.000 0 -DAQ CONST_2 C2 C3 C4 C5 0.000 0.000 0 -DAQ var_2 C3 C4 N4 O4A -177.883 20.000 1 -DAQ CONST_3 C3 C4 C5 C6 0.000 0.000 0 -DAQ CONST_4 C4 C5 C6 C1 0.000 0.000 0 -DAQ CONST_5 N2 C2 C1 NA3 0.000 0.000 0 -DAQ CONST_6 C2 C1 C6 C5 0.000 0.000 0 -DAQ var_3 C2 C1 NA3 CA3 178.609 20.000 1 -DAQ var_4 C1 NA3 CA3 CA2 -151.550 20.000 3 -DAQ var_5 NA3 CA3 CA2 CA1 -118.065 20.000 3 -DAQ var_6 CA3 CA2 CA1 OE2 86.486 20.000 3 -DAQ var_7 CA2 CA1 OE2 PA 166.508 20.000 1 -DAQ var_8 CA1 OE2 PA OA3 -71.114 20.000 1 -DAQ var_9 OE2 PA OA3 PB 178.925 20.000 1 -DAQ var_10 PA OA3 PB OB3 -108.049 20.000 1 -DAQ var_11 OA3 PB OB3 BE 152.176 20.000 1 -DAQ var_12 PB OB3 BE F3 -48.124 20.000 1 +DAQ sp3_sp3_1 CA2 CA1 OE2 PA 180.000 10.0 3 +DAQ sp2_sp2_1 C6 C1 NA3 CA3 180.000 5.0 2 +DAQ sp2_sp3_1 C1 NA3 CA3 CA2 120.000 20.0 6 +DAQ sp3_sp3_2 OE2 CA1 CA2 CA3 180.000 10.0 3 +DAQ sp3_sp3_3 CA1 CA2 CA3 NA3 180.000 10.0 3 +DAQ const_0 NA3 C1 C6 C5 180.000 0.0 1 +DAQ const_1 NA3 C1 C2 N2 0.000 0.0 1 +DAQ const_2 C4 C5 C6 C1 0.000 0.0 1 +DAQ const_3 N4 C4 C5 C6 180.000 0.0 1 +DAQ const_4 C2 C3 C4 N4 180.000 0.0 1 +DAQ sp2_sp2_2 C5 C4 N4 O4A 180.000 5.0 2 +DAQ const_5 N2 C2 C3 C4 180.000 0.0 1 +DAQ sp2_sp2_3 C1 C2 N2 O2A 180.000 5.0 2 +DAQ sp3_sp3_4 PA OA3 PB OB1 60.000 10.0 3 +DAQ sp3_sp3_5 PB OA3 PA OA1 180.000 10.0 3 +DAQ sp3_sp3_6 CA1 OE2 PA OA3 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +DAQ chir_1 PB OA3 OB2 OB3 both +DAQ chir_2 PA OA3 OE2 OA1 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DAQ plan-1 NA3 0.020 -DAQ plan-1 C1 0.020 -DAQ plan-1 CA3 0.020 -DAQ plan-1 HNA1 0.020 -DAQ plan-2 C1 0.020 -DAQ plan-2 NA3 0.020 -DAQ plan-2 C6 0.020 -DAQ plan-2 C2 0.020 -DAQ plan-2 C5 0.020 -DAQ plan-2 C4 0.020 -DAQ plan-2 C3 0.020 -DAQ plan-2 H6 0.020 -DAQ plan-2 H5 0.020 -DAQ plan-2 N4 0.020 -DAQ plan-2 H3 0.020 -DAQ plan-2 N2 0.020 +DAQ plan-1 C1 0.020 +DAQ plan-1 C2 0.020 +DAQ plan-1 C3 0.020 +DAQ plan-1 C4 0.020 +DAQ plan-1 C5 0.020 +DAQ plan-1 C6 0.020 +DAQ plan-1 H3 0.020 +DAQ plan-1 H5 0.020 +DAQ plan-1 H6 0.020 +DAQ plan-1 N2 0.020 +DAQ plan-1 N4 0.020 +DAQ plan-1 NA3 0.020 +DAQ plan-2 C1 0.020 +DAQ plan-2 CA3 0.020 DAQ plan-2 HNA1 0.020 -DAQ plan-3 N4 0.020 -DAQ plan-3 C4 0.020 -DAQ plan-3 O4A 0.020 -DAQ plan-3 O4B 0.020 -DAQ plan-4 N2 0.020 -DAQ plan-4 C2 0.020 -DAQ plan-4 O2A 0.020 -DAQ plan-4 O2B 0.020 +DAQ plan-2 NA3 0.020 +DAQ plan-3 C4 0.020 +DAQ plan-3 N4 0.020 +DAQ plan-3 O4A 0.020 +DAQ plan-3 O4B 0.020 +DAQ plan-4 C2 0.020 +DAQ plan-4 N2 0.020 +DAQ plan-4 O2A 0.020 +DAQ plan-4 O2B 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DAQ ring-1 C1 YES +DAQ ring-1 C6 YES +DAQ ring-1 C5 YES +DAQ ring-1 C4 YES +DAQ ring-1 C3 YES +DAQ ring-1 C2 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DAQ acedrg 311 'dictionary generator' +DAQ 'acedrg_database' 12 'data source' +DAQ rdkit 2019.09.1 'Chemoinformatics tool' +DAQ servalcat 0.4.93 'optimization tool' +DAQ metalCoord 0.1.63 'metal coordination analysis' diff --git a/d/DAZ.cif b/d/DAZ.cif index 92fe47526..d3fa00982 100644 --- a/d/DAZ.cif +++ b/d/DAZ.cif @@ -7,25 +7,26 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DAZ DAZ 'diaminozinc ' NON-POLYMER 7 3 . +DAZ DAZ diaminozinc NON-POLYMER 6 2 . data_comp_DAZ loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DAZ N2 N NH2 0.000 0.000 0.000 0.000 -DAZ H21 H H 0.000 0.341 -0.949 -0.008 -DAZ H22 H H 0.000 0.356 0.520 -0.788 -DAZ ZN ZN ZN 0.000 -1.789 0.038 0.036 -DAZ N1 N NH2 0.000 -3.579 0.076 0.072 -DAZ H12 H H 0.000 -3.967 -0.443 -0.701 -DAZ H11 H H 0.000 -3.920 1.024 0.080 +DAZ ZN ZN ZN ZN 2.00 33.589 -26.637 -8.014 +DAZ N1 N1 N N -1 34.767 -25.044 -8.290 +DAZ N2 N2 N N -1 33.973 -27.446 -6.226 +DAZ H11 H11 H H 0 34.321 -24.421 -8.747 +DAZ H12 H12 H H 0 35.483 -25.283 -8.765 +DAZ H21 H21 H H 0 33.307 -27.994 -5.998 +DAZ H22 H22 H H 0 34.726 -27.922 -6.271 loop_ _chem_comp_tree.comp_id @@ -33,29 +34,41 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -DAZ N2 n/a ZN START -DAZ H21 N2 . . -DAZ H22 N2 . . -DAZ ZN N2 N1 . -DAZ N1 ZN H11 . -DAZ H12 N1 . . -DAZ H11 N1 . END +DAZ N2 n/a ZN START +DAZ H21 N2 . . +DAZ H22 N2 . . +DAZ ZN N2 N1 . +DAZ N1 ZN H11 . +DAZ H12 N1 . . +DAZ H11 N1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DAZ N1 N(H)2 +DAZ N2 N(H)2 +DAZ H11 H(NH) +DAZ H12 H(NH) +DAZ H21 H(NH) +DAZ H22 H(NH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DAZ N1 ZN single 2.150 0.020 2.150 0.020 -DAZ ZN N2 single 2.150 0.020 2.150 0.020 -DAZ H11 N1 single 1.036 0.016 0.914 0.007 -DAZ H12 N1 single 1.036 0.016 0.914 0.007 -DAZ H21 N2 single 1.036 0.016 0.914 0.007 -DAZ H22 N2 single 1.036 0.016 0.914 0.007 +DAZ ZN N1 SINGLE n 2.0 0.04 2.0 0.04 +DAZ ZN N2 SINGLE n 2.0 0.04 2.0 0.04 +DAZ N1 H11 SINGLE n 1.013 0.0120 0.892 0.0200 +DAZ N1 H12 SINGLE n 1.013 0.0120 0.892 0.0200 +DAZ N2 H21 SINGLE n 1.013 0.0120 0.892 0.0200 +DAZ N2 H22 SINGLE n 1.013 0.0120 0.892 0.0200 loop_ _chem_comp_angle.comp_id @@ -64,47 +77,21 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DAZ H21 N2 H22 120.000 3.000 -DAZ H21 N2 ZN 120.000 3.000 -DAZ H22 N2 ZN 120.000 3.000 -DAZ N2 ZN N1 180.000 3.000 -DAZ ZN N1 H12 120.000 3.000 -DAZ ZN N1 H11 120.000 3.000 -DAZ H12 N1 H11 120.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -DAZ var_1 H21 N2 ZN N1 180.000 20.000 1 -DAZ var_2 H12 N1 ZN N2 180.000 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -DAZ chir_01 ZN N2 N1 . cross0 +DAZ ZN N1 H11 109.47 5.0 +DAZ ZN N1 H12 109.47 5.0 +DAZ ZN N2 H21 109.47 5.0 +DAZ ZN N2 H22 109.47 5.0 +DAZ H11 N1 H12 108.363 3.00 +DAZ H21 N2 H22 108.363 3.00 +DAZ N2 ZN N1 109.4 3.75 loop_ -_chem_comp_plane_atom.comp_id -_chem_comp_plane_atom.plane_id -_chem_comp_plane_atom.atom_id -_chem_comp_plane_atom.dist_esd -DAZ plan-1 N1 0.020 -DAZ plan-1 ZN 0.020 -DAZ plan-1 H11 0.020 -DAZ plan-1 H12 0.020 -DAZ plan-2 N2 0.020 -DAZ plan-2 ZN 0.020 -DAZ plan-2 H21 0.020 -DAZ plan-2 H22 0.020 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DAZ acedrg 311 'dictionary generator' +DAZ 'acedrg_database' 12 'data source' +DAZ rdkit 2019.09.1 'Chemoinformatics tool' +DAZ servalcat 0.4.93 'optimization tool' +DAZ metalCoord 0.1.63 'metal coordination analysis' diff --git a/d/DDH.cif b/d/DDH.cif index cb4cc291e..933636bba 100644 --- a/d/DDH.cif +++ b/d/DDH.cif @@ -7,93 +7,94 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DDH DDH '[7,12-DEACETYL-3,8,13,17-TETRAMETHYL' NON-POLYMER 75 45 . +DDH DDH "[7,12-DEACETYL-3,8,13,17-TETRAMETHYL-21H,23H-PORPHINE-2,18-DIPROPANOATO(2-)-N21,N22,N23,N24]-IRON" NON-POLYMER 74 44 . data_comp_DDH loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DDH O2D O OC -0.500 0.000 0.000 0.000 -DDH CGD C C 0.000 0.946 -0.230 -0.786 -DDH O1D O OC -0.500 1.119 -1.112 -1.656 -DDH CBD C CH2 0.000 2.116 0.717 -0.729 -DDH HBD1 H H 0.000 2.067 1.318 -1.639 -DDH HBD2 H H 0.000 3.013 0.094 -0.753 -DDH CAD C CH2 0.000 2.165 1.635 0.489 -DDH HAD1 H H 0.000 2.172 1.025 1.394 -DDH HAD2 H H 0.000 1.278 2.273 0.488 -DDH C3D C CR5 0.000 3.433 2.516 0.450 -DDH C4D C CR5 0.000 4.692 2.080 1.038 -DDH CHA C C1 0.000 4.963 0.855 1.607 -DDH HHA H H 0.000 4.182 0.116 1.680 -DDH C2D C CR5 0.000 3.583 3.789 0.060 -DDH CMD C CH3 0.000 2.507 4.793 -0.394 -DDH HMD3 H H 0.000 2.927 5.487 -1.079 -DDH HMD2 H H 0.000 1.710 4.276 -0.869 -DDH HMD1 H H 0.000 2.127 5.320 0.445 -DDH C1D C CR5 0.000 4.944 4.192 0.432 -DDH ND N NT 0.000 5.623 3.076 0.867 -DDH CHD C C1 0.000 5.498 5.428 0.179 -DDH HHD H H 0.000 4.966 6.107 -0.465 -DDH C4C C CR5 0.000 6.713 5.839 0.718 -DDH NC N NR5 0.000 7.527 5.064 1.533 -DDH FE FE FE 0.000 7.323 3.180 2.025 -DDH C3C C CR5 0.000 7.400 7.090 0.423 -DDH CAC C C 0.000 6.842 8.159 -0.521 -DDH CBC C CH3 0.000 7.204 9.452 -0.480 -DDH HBC3 H H 0.000 6.750 9.933 -1.292 -DDH HBC2 H H 0.000 6.868 9.846 0.431 -DDH HBC1 H H 0.000 8.248 9.491 -0.550 -DDH OCC O O 0.000 6.224 7.724 -1.469 -DDH C2C C CR5 0.000 8.498 7.141 1.146 -DDH CMC C CH3 0.000 9.449 8.358 1.189 -DDH HMC3 H H 0.000 9.219 9.026 0.396 -DDH HMC2 H H 0.000 9.340 8.870 2.114 -DDH HMC1 H H 0.000 10.456 8.035 1.089 -DDH C1C C CR5 0.000 8.664 5.845 1.769 -DDH CHC C C1 0.000 9.743 5.504 2.548 -DDH HHC H H 0.000 10.527 6.233 2.671 -DDH C4B C CR5 0.000 9.887 4.297 3.178 -DDH NB N NR5 0.000 9.135 3.154 2.961 -DDH C3B C CR5 0.000 11.160 3.904 3.770 -DDH CAB C C 0.000 12.205 4.915 4.255 -DDH CBB C C2 0.000 12.941 4.609 5.338 -DDH HBB2 H H 0.000 13.781 5.229 5.624 -DDH HBB1 H H 0.000 12.702 3.740 5.937 -DDH OCB O OH1 0.000 12.591 5.802 3.491 -DDH HOCB H H 0.000 12.408 6.649 3.902 -DDH C2B C CR5 0.000 11.063 2.611 4.085 -DDH CMB C CH3 0.000 12.120 1.713 4.727 -DDH HMB3 H H 0.000 12.880 2.310 5.163 -DDH HMB2 H H 0.000 11.672 1.114 5.479 -DDH HMB1 H H 0.000 12.551 1.084 3.990 -DDH C1B C CR5 0.000 9.797 2.130 3.567 -DDH CHB C C1 0.000 9.487 0.789 3.538 -DDH HHB H H 0.000 10.187 0.007 3.780 -DDH C4A C CR5 0.000 8.178 0.558 3.165 -DDH NA N NR5 0.000 7.316 1.384 2.439 -DDH C3A C CR5 0.000 7.692 -0.790 3.120 -DDH CMA C CH3 0.000 8.317 -1.962 3.906 -DDH HMA3 H H 0.000 9.133 -1.612 4.489 -DDH HMA2 H H 0.000 7.591 -2.394 4.549 -DDH HMA1 H H 0.000 8.667 -2.703 3.231 -DDH C2A C CR5 0.000 6.521 -0.791 2.468 -DDH C1A C CR5 0.000 6.223 0.565 2.085 -DDH CAA C CH2 0.000 5.446 -1.896 2.386 -DDH HAA1 H H 0.000 4.474 -1.403 2.312 -DDH HAA2 H H 0.000 5.493 -2.468 3.315 -DDH CBA C CH2 0.000 5.635 -2.844 1.188 -DDH HBA1 H H 0.000 6.645 -3.246 1.288 -DDH HBA2 H H 0.000 5.582 -2.210 0.301 -DDH CGA C C 0.000 4.642 -3.991 1.054 -DDH O1A O OC -0.500 4.801 -5.026 1.737 -DDH O2A O OC -0.500 3.758 -3.903 0.173 +DDH FE FE FE FE 2.00 -5.673 57.098 20.984 +DDH NA NA N NRD5 -1 -6.401 56.065 22.675 +DDH NB NB N NRD5 1 -6.602 58.856 21.673 +DDH NC NC N NRD5 -1 -4.848 58.160 19.365 +DDH ND ND N NRD5 1 -4.649 55.357 20.367 +DDH C1A C1A C CR5 0 -6.190 54.754 22.960 +DDH CHA CHA C C1 0 -5.387 53.907 22.178 +DDH C4D C4D C CR5 0 -4.678 54.151 20.990 +DDH C1B C1B C CR5 0 -7.363 58.977 22.787 +DDH CHB CHB C C1 0 -7.643 57.907 23.656 +DDH C4A C4A C CR5 0 -7.220 56.565 23.638 +DDH C1C C1C C CR5 0 -5.043 59.471 19.079 +DDH CHC CHC C C1 0 -5.838 60.323 19.866 +DDH C4B C4B C CR5 0 -6.534 60.114 21.083 +DDH C1D C1D C CR5 0 -3.876 55.222 19.257 +DDH CHD CHD C C1 0 -3.619 56.280 18.367 +DDH C4C C4C C CR5 0 -4.000 57.645 18.390 +DDH C2A C2A C CR5 0 -6.892 54.425 24.105 +DDH CAA CAA C CH2 0 -6.936 53.075 24.776 +DDH C3A C3A C CR5 0 -7.531 55.557 24.523 +DDH CMA CMA C CH3 0 -8.402 55.644 25.751 +DDH CBA CBA C CH2 0 -5.818 52.840 25.788 +DDH CGA CGA C C 0 -5.833 51.461 26.440 +DDH O1A O1A O O 0 -6.594 51.282 27.415 +DDH O2A O2A O OC -1 -5.085 50.580 25.966 +DDH C2B C2B C CR5 0 -7.789 60.296 22.918 +DDH CMB CMB C CH3 0 -8.642 60.831 24.036 +DDH C3B C3B C CR5 0 -7.314 61.028 21.808 +DDH CAB CAB C C 0 -7.445 62.477 21.529 +DDH OCB OCB O OH1 0 -6.341 63.074 21.053 +DDH CBB CBB C C2 0 -8.610 63.249 21.603 +DDH C2C C2C C CR5 0 -4.334 59.813 17.927 +DDH CMC CMC C CH3 0 -4.289 61.182 17.303 +DDH C3C C3C C CR5 0 -3.704 58.647 17.428 +DDH CAC CAC C C 0 -2.784 58.474 16.289 +DDH OCC OCC O O 0 -1.775 57.782 16.387 +DDH CBC CBC C CH3 0 -3.146 58.975 14.917 +DDH C2D C2D C CR5 0 -3.411 53.929 19.189 +DDH CMD CMD C CH3 0 -2.522 53.336 18.125 +DDH C3D C3D C CR5 0 -3.918 53.253 20.263 +DDH CAD CAD C CH2 0 -3.680 51.803 20.603 +DDH CBD CBD C CH2 0 -2.487 51.566 21.525 +DDH CGD CGD C C 0 -2.409 50.160 22.112 +DDH O1D O1D O OC -1 -2.867 49.978 23.260 +DDH O2D O2D O O 0 -1.892 49.262 21.416 +DDH HHA HHA H H 0 -5.294 53.030 22.519 +DDH HHB HHB H H 0 -8.221 58.126 24.371 +DDH HHC HHC H H 0 -5.980 61.182 19.498 +DDH HHD HHD H H 0 -3.138 56.036 17.591 +DDH HAA1 HAA1 H H 0 -6.890 52.372 24.091 +DDH HAA2 HAA2 H H 0 -7.800 52.955 25.227 +DDH HMA1 HMA1 H H 0 -9.066 54.935 25.732 +DDH HMA2 HMA2 H H 0 -8.859 56.497 25.784 +DDH HMA3 HMA3 H H 0 -7.853 55.545 26.545 +DDH HBA1 HBA1 H H 0 -5.884 53.522 26.495 +DDH HBA2 HBA2 H H 0 -4.952 52.964 25.337 +DDH HMB1 HMB1 H H 0 -8.527 61.791 24.108 +DDH HMB2 HMB2 H H 0 -8.380 60.422 24.876 +DDH HMB3 HMB3 H H 0 -9.575 60.631 23.857 +DDH HOCB HOCB H H 0 -6.452 63.920 20.823 +DDH HBB1 HBB1 H H 0 -8.599 64.164 21.355 +DDH HBB2 HBB2 H H 0 -9.416 62.841 21.886 +DDH HMC1 HMC1 H H 0 -3.466 61.286 16.800 +DDH HMC2 HMC2 H H 0 -4.317 61.863 17.994 +DDH HMC3 HMC3 H H 0 -5.048 61.294 16.708 +DDH HBC1 HBC1 H H 0 -4.078 59.231 14.900 +DDH HBC2 HBC2 H H 0 -2.993 58.275 14.267 +DDH HBC3 HBC3 H H 0 -2.598 59.741 14.698 +DDH HMD1 HMD1 H H 0 -1.892 52.716 18.526 +DDH HMD2 HMD2 H H 0 -2.021 54.036 17.677 +DDH HMD3 HMD3 H H 0 -3.065 52.864 17.474 +DDH HAD1 HAD1 H H 0 -3.548 51.286 19.779 +DDH HAD2 HAD2 H H 0 -4.483 51.433 21.030 +DDH HBD1 HBD1 H H 0 -2.526 52.214 22.266 +DDH HBD2 HBD2 H H 0 -1.659 51.742 21.022 loop_ _chem_comp_tree.comp_id @@ -101,181 +102,261 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -DDH O2D n/a CGD START -DDH CGD O2D CBD . -DDH O1D CGD . . -DDH CBD CGD CAD . -DDH HBD1 CBD . . -DDH HBD2 CBD . . -DDH CAD CBD C3D . -DDH HAD1 CAD . . -DDH HAD2 CAD . . -DDH C3D CAD C2D . -DDH C4D C3D CHA . -DDH CHA C4D HHA . -DDH HHA CHA . . -DDH C2D C3D C1D . -DDH CMD C2D HMD1 . -DDH HMD3 CMD . . -DDH HMD2 CMD . . -DDH HMD1 CMD . . -DDH C1D C2D CHD . -DDH ND C1D . . -DDH CHD C1D C4C . -DDH HHD CHD . . -DDH C4C CHD C3C . -DDH NC C4C FE . -DDH FE NC . . -DDH C3C C4C C2C . -DDH CAC C3C OCC . -DDH CBC CAC HBC1 . -DDH HBC3 CBC . . -DDH HBC2 CBC . . -DDH HBC1 CBC . . -DDH OCC CAC . . -DDH C2C C3C C1C . -DDH CMC C2C HMC1 . -DDH HMC3 CMC . . -DDH HMC2 CMC . . -DDH HMC1 CMC . . -DDH C1C C2C CHC . -DDH CHC C1C C4B . -DDH HHC CHC . . -DDH C4B CHC C3B . -DDH NB C4B . . -DDH C3B C4B C2B . -DDH CAB C3B OCB . -DDH CBB CAB HBB1 . -DDH HBB2 CBB . . -DDH HBB1 CBB . . -DDH OCB CAB HOCB . -DDH HOCB OCB . . -DDH C2B C3B C1B . -DDH CMB C2B HMB1 . -DDH HMB3 CMB . . -DDH HMB2 CMB . . -DDH HMB1 CMB . . -DDH C1B C2B CHB . -DDH CHB C1B C4A . -DDH HHB CHB . . -DDH C4A CHB C3A . -DDH NA C4A . . -DDH C3A C4A C2A . -DDH CMA C3A HMA1 . -DDH HMA3 CMA . . -DDH HMA2 CMA . . -DDH HMA1 CMA . . -DDH C2A C3A CAA . -DDH C1A C2A . . -DDH CAA C2A CBA . -DDH HAA1 CAA . . -DDH HAA2 CAA . . -DDH CBA CAA CGA . -DDH HBA1 CBA . . -DDH HBA2 CBA . . -DDH CGA CBA O2A . -DDH O1A CGA . . -DDH O2A CGA . END -DDH FE NA . ADD -DDH FE NB . ADD -DDH FE ND . ADD -DDH NA C1A . ADD -DDH NB C1B . ADD -DDH NC C1C . ADD -DDH ND C4D . ADD -DDH C1A CHA . ADD +DDH O2D n/a CGD START +DDH CGD O2D CBD . +DDH O1D CGD . . +DDH CBD CGD CAD . +DDH HBD1 CBD . . +DDH HBD2 CBD . . +DDH CAD CBD C3D . +DDH HAD1 CAD . . +DDH HAD2 CAD . . +DDH C3D CAD C2D . +DDH C4D C3D CHA . +DDH CHA C4D HHA . +DDH HHA CHA . . +DDH C2D C3D C1D . +DDH CMD C2D HMD1 . +DDH HMD3 CMD . . +DDH HMD2 CMD . . +DDH HMD1 CMD . . +DDH C1D C2D CHD . +DDH ND C1D . . +DDH CHD C1D C4C . +DDH HHD CHD . . +DDH C4C CHD C3C . +DDH NC C4C FE . +DDH FE NC . . +DDH C3C C4C C2C . +DDH CAC C3C OCC . +DDH CBC CAC HBC1 . +DDH HBC3 CBC . . +DDH HBC2 CBC . . +DDH HBC1 CBC . . +DDH OCC CAC . . +DDH C2C C3C C1C . +DDH CMC C2C HMC1 . +DDH HMC3 CMC . . +DDH HMC2 CMC . . +DDH HMC1 CMC . . +DDH C1C C2C CHC . +DDH CHC C1C C4B . +DDH HHC CHC . . +DDH C4B CHC C3B . +DDH NB C4B . . +DDH C3B C4B C2B . +DDH CAB C3B OCB . +DDH CBB CAB HBB1 . +DDH HBB2 CBB . . +DDH HBB1 CBB . . +DDH OCB CAB HOCB . +DDH HOCB OCB . . +DDH C2B C3B C1B . +DDH CMB C2B HMB1 . +DDH HMB3 CMB . . +DDH HMB2 CMB . . +DDH HMB1 CMB . . +DDH C1B C2B CHB . +DDH CHB C1B C4A . +DDH HHB CHB . . +DDH C4A CHB C3A . +DDH NA C4A . . +DDH C3A C4A C2A . +DDH CMA C3A HMA1 . +DDH HMA3 CMA . . +DDH HMA2 CMA . . +DDH HMA1 CMA . . +DDH C2A C3A CAA . +DDH C1A C2A . . +DDH CAA C2A CBA . +DDH HAA1 CAA . . +DDH HAA2 CAA . . +DDH CBA CAA CGA . +DDH HBA1 CBA . . +DDH HBA2 CBA . . +DDH CGA CBA O2A . +DDH O1A CGA . . +DDH O2A CGA . END +DDH FE NA . ADD +DDH FE NB . ADD +DDH FE ND . ADD +DDH NA C1A . ADD +DDH NB C1B . ADD +DDH NC C1C . ADD +DDH ND C4D . ADD +DDH C1A CHA . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DDH NA N[5a](C[5a]C[5a]C)2{2|C<4>} +DDH NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +DDH NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +DDH ND N[5a](C[5a]C[5a]C)2{2|C<4>} +DDH C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +DDH CHA C(C[5a]C[5a]N[5a])2(H) +DDH C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +DDH C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +DDH CHB C(C[5a]C[5a]N[5a])2(H) +DDH C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +DDH C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +DDH CHC C(C[5a]C[5a]N[5a])2(H) +DDH C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +DDH C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +DDH CHD C(C[5a]C[5a]N[5a])2(H) +DDH C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +DDH C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +DDH CAA C(C[5a]C[5a]2)(CCHH)(H)2 +DDH C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +DDH CMA C(C[5a]C[5a]2)(H)3 +DDH CBA C(CC[5a]HH)(COO)(H)2 +DDH CGA C(CCHH)(O)2 +DDH O1A O(CCO) +DDH O2A O(CCO) +DDH C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +DDH CMB C(C[5a]C[5a]2)(H)3 +DDH C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO){1|C<3>} +DDH CAB C(C[5a]C[5a]2)(CHH)(OH) +DDH OCB O(CC[5a]C)(H) +DDH CBB C(CC[5a]O)(H)2 +DDH C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +DDH CMC C(C[5a]C[5a]2)(H)3 +DDH C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO){1|C<3>} +DDH CAC C(C[5a]C[5a]2)(CH3)(O) +DDH OCC O(CC[5a]C) +DDH CBC C(CC[5a]O)(H)3 +DDH C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +DDH CMD C(C[5a]C[5a]2)(H)3 +DDH C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +DDH CAD C(C[5a]C[5a]2)(CCHH)(H)2 +DDH CBD C(CC[5a]HH)(COO)(H)2 +DDH CGD C(CCHH)(O)2 +DDH O1D O(CCO) +DDH O2D O(CCO) +DDH HHA H(CC[5a]2) +DDH HHB H(CC[5a]2) +DDH HHC H(CC[5a]2) +DDH HHD H(CC[5a]2) +DDH HAA1 H(CC[5a]CH) +DDH HAA2 H(CC[5a]CH) +DDH HMA1 H(CC[5a]HH) +DDH HMA2 H(CC[5a]HH) +DDH HMA3 H(CC[5a]HH) +DDH HBA1 H(CCCH) +DDH HBA2 H(CCCH) +DDH HMB1 H(CC[5a]HH) +DDH HMB2 H(CC[5a]HH) +DDH HMB3 H(CC[5a]HH) +DDH HOCB H(OC) +DDH HBB1 H(CCH) +DDH HBB2 H(CCH) +DDH HMC1 H(CC[5a]HH) +DDH HMC2 H(CC[5a]HH) +DDH HMC3 H(CC[5a]HH) +DDH HBC1 H(CCHH) +DDH HBC2 H(CCHH) +DDH HBC3 H(CCHH) +DDH HMD1 H(CC[5a]HH) +DDH HMD2 H(CC[5a]HH) +DDH HMD3 H(CC[5a]HH) +DDH HAD1 H(CC[5a]CH) +DDH HAD2 H(CC[5a]CH) +DDH HBD1 H(CCCH) +DDH HBD2 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DDH FE NA single 2.090 0.020 2.090 0.020 -DDH FE NB single 2.090 0.020 2.090 0.020 -DDH FE NC single 2.090 0.020 2.090 0.020 -DDH FE ND single 1.945 0.020 1.945 0.020 -DDH NA C1A single 1.337 0.020 1.337 0.020 -DDH NA C4A single 1.337 0.020 1.337 0.020 -DDH NB C1B double 1.337 0.020 1.337 0.020 -DDH NB C4B single 1.337 0.020 1.337 0.020 -DDH NC C1C single 1.337 0.020 1.337 0.020 -DDH NC C4C single 1.337 0.020 1.337 0.020 -DDH ND C4D double 1.455 0.020 1.455 0.020 -DDH ND C1D single 1.455 0.020 1.455 0.020 -DDH C1A CHA double 1.483 0.020 1.483 0.020 -DDH C1A C2A single 1.490 0.020 1.490 0.020 -DDH CHA C4D single 1.483 0.020 1.483 0.020 -DDH HHA CHA single 1.082 0.013 0.975 0.010 -DDH C4D C3D single 1.490 0.020 1.490 0.020 -DDH CHB C1B single 1.483 0.020 1.483 0.020 -DDH C1B C2B single 1.490 0.020 1.490 0.020 -DDH C4A CHB double 1.483 0.020 1.483 0.020 -DDH HHB CHB single 1.082 0.013 0.975 0.010 -DDH C3A C4A single 1.490 0.020 1.490 0.020 -DDH CHC C1C single 1.483 0.020 1.483 0.020 -DDH C1C C2C double 1.490 0.020 1.490 0.020 -DDH C4B CHC double 1.483 0.020 1.483 0.020 -DDH HHC CHC single 1.082 0.013 0.975 0.010 -DDH C3B C4B single 1.490 0.020 1.490 0.020 -DDH CHD C1D double 1.483 0.020 1.483 0.020 -DDH C1D C2D single 1.490 0.020 1.490 0.020 -DDH C4C CHD single 1.483 0.020 1.483 0.020 -DDH HHD CHD single 1.082 0.013 0.975 0.010 -DDH C3C C4C double 1.490 0.020 1.490 0.020 -DDH CAA C2A single 1.510 0.020 1.510 0.020 -DDH C2A C3A double 1.490 0.020 1.490 0.020 -DDH CBA CAA single 1.524 0.020 1.524 0.020 -DDH HAA1 CAA single 1.089 0.010 0.989 0.005 -DDH HAA2 CAA single 1.089 0.010 0.989 0.005 -DDH CMA C3A single 1.506 0.020 1.506 0.020 -DDH HMA1 CMA single 1.089 0.010 0.989 0.005 -DDH HMA2 CMA single 1.089 0.010 0.989 0.005 -DDH HMA3 CMA single 1.089 0.010 0.989 0.005 -DDH CGA CBA single 1.510 0.020 1.510 0.020 -DDH HBA1 CBA single 1.089 0.010 0.989 0.005 -DDH HBA2 CBA single 1.089 0.010 0.989 0.005 -DDH O1A CGA deloc 1.250 0.020 1.250 0.020 -DDH O2A CGA deloc 1.250 0.020 1.250 0.020 -DDH CMB C2B single 1.506 0.020 1.506 0.020 -DDH C2B C3B double 1.490 0.020 1.490 0.020 -DDH HMB1 CMB single 1.089 0.010 0.989 0.005 -DDH HMB2 CMB single 1.089 0.010 0.989 0.005 -DDH HMB3 CMB single 1.089 0.010 0.989 0.005 -DDH CAB C3B single 1.490 0.020 1.490 0.020 -DDH OCB CAB single 1.330 0.020 1.330 0.020 -DDH CBB CAB double 1.320 0.020 1.320 0.020 -DDH HOCB OCB single 0.970 0.012 0.839 0.014 -DDH HBB1 CBB single 1.082 0.013 0.975 0.010 -DDH HBB2 CBB single 1.082 0.013 0.975 0.010 -DDH CMC C2C single 1.506 0.020 1.506 0.020 -DDH C2C C3C single 1.490 0.020 1.490 0.020 -DDH HMC1 CMC single 1.089 0.010 0.989 0.005 -DDH HMC2 CMC single 1.089 0.010 0.989 0.005 -DDH HMC3 CMC single 1.089 0.010 0.989 0.005 -DDH CAC C3C single 1.490 0.020 1.490 0.020 -DDH OCC CAC double 1.220 0.020 1.220 0.020 -DDH CBC CAC single 1.500 0.020 1.500 0.020 -DDH HBC1 CBC single 1.089 0.010 0.989 0.005 -DDH HBC2 CBC single 1.089 0.010 0.989 0.005 -DDH HBC3 CBC single 1.089 0.010 0.989 0.005 -DDH CMD C2D single 1.506 0.020 1.506 0.020 -DDH C2D C3D double 1.490 0.020 1.490 0.020 -DDH HMD1 CMD single 1.089 0.010 0.989 0.005 -DDH HMD2 CMD single 1.089 0.010 0.989 0.005 -DDH HMD3 CMD single 1.089 0.010 0.989 0.005 -DDH C3D CAD single 1.510 0.020 1.510 0.020 -DDH CAD CBD single 1.524 0.020 1.524 0.020 -DDH HAD1 CAD single 1.089 0.010 0.989 0.005 -DDH HAD2 CAD single 1.089 0.010 0.989 0.005 -DDH CBD CGD single 1.510 0.020 1.510 0.020 -DDH HBD1 CBD single 1.089 0.010 0.989 0.005 -DDH HBD2 CBD single 1.089 0.010 0.989 0.005 -DDH O1D CGD deloc 1.250 0.020 1.250 0.020 -DDH CGD O2D deloc 1.250 0.020 1.250 0.020 +DDH FE NA SINGLE n 2.04 0.09 2.04 0.09 +DDH FE NB SINGLE n 2.04 0.09 2.04 0.09 +DDH FE NC SINGLE n 2.04 0.09 2.04 0.09 +DDH FE ND SINGLE n 2.04 0.09 2.04 0.09 +DDH NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +DDH NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +DDH NB C1B DOUBLE y 1.350 0.0200 1.350 0.0200 +DDH NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +DDH NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +DDH NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +DDH ND C4D DOUBLE y 1.350 0.0200 1.350 0.0200 +DDH ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +DDH C1A CHA DOUBLE n 1.393 0.0200 1.393 0.0200 +DDH C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +DDH CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +DDH C4D C3D SINGLE y 1.374 0.0147 1.374 0.0147 +DDH C1B CHB SINGLE n 1.393 0.0200 1.393 0.0200 +DDH C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +DDH CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +DDH C4A C3A SINGLE y 1.361 0.0165 1.361 0.0165 +DDH C1C CHC SINGLE n 1.393 0.0200 1.393 0.0200 +DDH C1C C2C DOUBLE y 1.379 0.0175 1.379 0.0175 +DDH CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +DDH C4B C3B SINGLE y 1.390 0.0147 1.390 0.0147 +DDH C1D CHD DOUBLE n 1.393 0.0200 1.393 0.0200 +DDH C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +DDH CHD C4C SINGLE n 1.407 0.0200 1.407 0.0200 +DDH C4C C3C DOUBLE y 1.402 0.0197 1.402 0.0197 +DDH C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +DDH C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +DDH CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +DDH C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +DDH CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +DDH CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +DDH CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +DDH C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +DDH C2B C3B DOUBLE y 1.397 0.0200 1.397 0.0200 +DDH C3B CAB SINGLE n 1.472 0.0103 1.472 0.0103 +DDH CAB OCB SINGLE n 1.322 0.0200 1.322 0.0200 +DDH CAB CBB DOUBLE n 1.378 0.0200 1.378 0.0200 +DDH C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +DDH C2C C3C SINGLE y 1.399 0.0200 1.399 0.0200 +DDH C3C CAC SINGLE n 1.466 0.0100 1.466 0.0100 +DDH CAC OCC DOUBLE n 1.227 0.0200 1.227 0.0200 +DDH CAC CBC SINGLE n 1.495 0.0200 1.495 0.0200 +DDH C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +DDH C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +DDH C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +DDH CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +DDH CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +DDH CGD O1D SINGLE n 1.249 0.0161 1.249 0.0161 +DDH CGD O2D DOUBLE n 1.249 0.0161 1.249 0.0161 +DDH CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +DDH CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +DDH CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +DDH CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +DDH CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +DDH CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +DDH CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +DDH CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +DDH CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +DDH CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +DDH CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +DDH CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +DDH CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +DDH CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +DDH OCB HOCB SINGLE n 0.966 0.0059 0.882 0.0200 +DDH CBB HBB1 SINGLE n 1.085 0.0150 0.948 0.0200 +DDH CBB HBB2 SINGLE n 1.085 0.0150 0.948 0.0200 +DDH CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +DDH CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +DDH CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +DDH CBC HBC1 SINGLE n 1.092 0.0100 0.967 0.0175 +DDH CBC HBC2 SINGLE n 1.092 0.0100 0.967 0.0175 +DDH CBC HBC3 SINGLE n 1.092 0.0100 0.967 0.0175 +DDH CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +DDH CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +DDH CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +DDH CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +DDH CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +DDH CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +DDH CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -284,154 +365,154 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DDH O2D CGD O1D 123.000 3.000 -DDH O2D CGD CBD 118.500 3.000 -DDH O1D CGD CBD 118.500 3.000 -DDH CGD CBD HBD1 109.470 3.000 -DDH CGD CBD HBD2 109.470 3.000 -DDH CGD CBD CAD 109.470 3.000 -DDH HBD1 CBD HBD2 107.900 3.000 -DDH HBD1 CBD CAD 109.470 3.000 -DDH HBD2 CBD CAD 109.470 3.000 -DDH CBD CAD HAD1 109.470 3.000 -DDH CBD CAD HAD2 109.470 3.000 -DDH CBD CAD C3D 109.470 3.000 -DDH HAD1 CAD HAD2 107.900 3.000 -DDH HAD1 CAD C3D 109.470 3.000 -DDH HAD2 CAD C3D 109.470 3.000 -DDH CAD C3D C4D 126.000 3.000 -DDH CAD C3D C2D 126.000 3.000 -DDH C4D C3D C2D 108.000 3.000 -DDH C3D C4D CHA 117.000 3.000 -DDH C3D C4D ND 108.000 3.000 -DDH CHA C4D ND 108.000 3.000 -DDH C4D CHA HHA 120.000 3.000 -DDH C4D CHA C1A 120.000 3.000 -DDH HHA CHA C1A 120.000 3.000 -DDH C3D C2D CMD 126.000 3.000 -DDH C3D C2D C1D 108.000 3.000 -DDH CMD C2D C1D 126.000 3.000 -DDH C2D CMD HMD3 109.470 3.000 -DDH C2D CMD HMD2 109.470 3.000 -DDH C2D CMD HMD1 109.470 3.000 -DDH HMD3 CMD HMD2 109.470 3.000 -DDH HMD3 CMD HMD1 109.470 3.000 -DDH HMD2 CMD HMD1 109.470 3.000 -DDH C2D C1D ND 108.000 3.000 -DDH C2D C1D CHD 117.000 3.000 -DDH ND C1D CHD 108.000 3.000 -DDH C1D ND FE 109.500 3.000 -DDH C1D ND C4D 109.500 3.000 -DDH FE ND C4D 109.500 3.000 -DDH C1D CHD HHD 120.000 3.000 -DDH C1D CHD C4C 120.000 3.000 -DDH HHD CHD C4C 120.000 3.000 -DDH CHD C4C NC 108.000 3.000 -DDH CHD C4C C3C 117.000 3.000 -DDH NC C4C C3C 108.000 3.000 -DDH C4C NC FE 126.000 3.000 -DDH C4C NC C1C 108.000 3.000 -DDH FE NC C1C 126.000 3.000 -DDH NC FE NA 180.000 3.000 -DDH NC FE NB 90.000 3.000 -DDH NC FE ND 90.000 3.000 -DDH NA FE NB 90.000 3.000 -DDH NA FE ND 90.000 3.000 -DDH NB FE ND 180.000 3.000 -DDH C4C C3C CAC 117.000 3.000 -DDH C4C C3C C2C 108.000 3.000 -DDH CAC C3C C2C 117.000 3.000 -DDH C3C CAC CBC 116.500 3.000 -DDH C3C CAC OCC 120.500 3.000 -DDH CBC CAC OCC 123.000 3.000 -DDH CAC CBC HBC3 109.470 3.000 -DDH CAC CBC HBC2 109.470 3.000 -DDH CAC CBC HBC1 109.470 3.000 -DDH HBC3 CBC HBC2 109.470 3.000 -DDH HBC3 CBC HBC1 109.470 3.000 -DDH HBC2 CBC HBC1 109.470 3.000 -DDH C3C C2C CMC 126.000 3.000 -DDH C3C C2C C1C 108.000 3.000 -DDH CMC C2C C1C 126.000 3.000 -DDH C2C CMC HMC3 109.470 3.000 -DDH C2C CMC HMC2 109.470 3.000 -DDH C2C CMC HMC1 109.470 3.000 -DDH HMC3 CMC HMC2 109.470 3.000 -DDH HMC3 CMC HMC1 109.470 3.000 -DDH HMC2 CMC HMC1 109.470 3.000 -DDH C2C C1C CHC 117.000 3.000 -DDH C2C C1C NC 108.000 3.000 -DDH CHC C1C NC 108.000 3.000 -DDH C1C CHC HHC 120.000 3.000 -DDH C1C CHC C4B 120.000 3.000 -DDH HHC CHC C4B 120.000 3.000 -DDH CHC C4B NB 108.000 3.000 -DDH CHC C4B C3B 117.000 3.000 -DDH NB C4B C3B 108.000 3.000 -DDH C4B NB FE 126.000 3.000 -DDH C4B NB C1B 108.000 3.000 -DDH FE NB C1B 126.000 3.000 -DDH C4B C3B CAB 117.000 3.000 -DDH C4B C3B C2B 108.000 3.000 -DDH CAB C3B C2B 117.000 3.000 -DDH C3B CAB CBB 120.000 3.000 -DDH C3B CAB OCB 120.000 3.000 -DDH CBB CAB OCB 120.000 3.000 -DDH CAB CBB HBB2 120.000 3.000 -DDH CAB CBB HBB1 120.000 3.000 -DDH HBB2 CBB HBB1 120.000 3.000 -DDH CAB OCB HOCB 109.470 3.000 -DDH C3B C2B CMB 126.000 3.000 -DDH C3B C2B C1B 108.000 3.000 -DDH CMB C2B C1B 126.000 3.000 -DDH C2B CMB HMB3 109.470 3.000 -DDH C2B CMB HMB2 109.470 3.000 -DDH C2B CMB HMB1 109.470 3.000 -DDH HMB3 CMB HMB2 109.470 3.000 -DDH HMB3 CMB HMB1 109.470 3.000 -DDH HMB2 CMB HMB1 109.470 3.000 -DDH C2B C1B CHB 117.000 3.000 -DDH C2B C1B NB 108.000 3.000 -DDH CHB C1B NB 108.000 3.000 -DDH C1B CHB HHB 120.000 3.000 -DDH C1B CHB C4A 120.000 3.000 -DDH HHB CHB C4A 120.000 3.000 -DDH CHB C4A NA 108.000 3.000 -DDH CHB C4A C3A 117.000 3.000 -DDH NA C4A C3A 108.000 3.000 -DDH C4A NA FE 126.000 3.000 -DDH C4A NA C1A 108.000 3.000 -DDH FE NA C1A 126.000 3.000 -DDH C4A C3A CMA 126.000 3.000 -DDH C4A C3A C2A 108.000 3.000 -DDH CMA C3A C2A 126.000 3.000 -DDH C3A CMA HMA3 109.470 3.000 -DDH C3A CMA HMA2 109.470 3.000 -DDH C3A CMA HMA1 109.470 3.000 -DDH HMA3 CMA HMA2 109.470 3.000 -DDH HMA3 CMA HMA1 109.470 3.000 -DDH HMA2 CMA HMA1 109.470 3.000 -DDH C3A C2A C1A 108.000 3.000 -DDH C3A C2A CAA 126.000 3.000 -DDH C1A C2A CAA 126.000 3.000 -DDH C2A C1A NA 108.000 3.000 -DDH C2A C1A CHA 117.000 3.000 -DDH NA C1A CHA 108.000 3.000 -DDH C2A CAA HAA1 109.470 3.000 -DDH C2A CAA HAA2 109.470 3.000 -DDH C2A CAA CBA 109.470 3.000 -DDH HAA1 CAA HAA2 107.900 3.000 -DDH HAA1 CAA CBA 109.470 3.000 -DDH HAA2 CAA CBA 109.470 3.000 -DDH CAA CBA HBA1 109.470 3.000 -DDH CAA CBA HBA2 109.470 3.000 -DDH CAA CBA CGA 109.470 3.000 -DDH HBA1 CBA HBA2 107.900 3.000 -DDH HBA1 CBA CGA 109.470 3.000 -DDH HBA2 CBA CGA 109.470 3.000 -DDH CBA CGA O1A 118.500 3.000 -DDH CBA CGA O2A 118.500 3.000 -DDH O1A CGA O2A 123.000 3.000 +DDH FE NA C1A 127.3755 5.0 +DDH FE NA C4A 127.3755 5.0 +DDH FE NB C1B 127.1020 5.0 +DDH FE NB C4B 127.1020 5.0 +DDH FE NC C1C 127.1020 5.0 +DDH FE NC C4C 127.1020 5.0 +DDH FE ND C4D 127.3755 5.0 +DDH FE ND C1D 127.3755 5.0 +DDH C1A NA C4A 105.249 3.00 +DDH C1B NB C4B 105.796 3.00 +DDH C1C NC C4C 105.796 3.00 +DDH C4D ND C1D 105.249 3.00 +DDH NA C1A CHA 122.751 3.00 +DDH NA C1A C2A 108.743 1.50 +DDH CHA C1A C2A 128.506 3.00 +DDH C1A CHA C4D 124.237 3.00 +DDH C1A CHA HHA 117.882 3.00 +DDH C4D CHA HHA 117.882 3.00 +DDH ND C4D CHA 122.751 3.00 +DDH ND C4D C3D 108.743 1.50 +DDH CHA C4D C3D 128.506 3.00 +DDH NB C1B CHB 122.477 3.00 +DDH NB C1B C2B 109.291 1.50 +DDH CHB C1B C2B 128.232 3.00 +DDH C1B CHB C4A 124.237 3.00 +DDH C1B CHB HHB 117.882 3.00 +DDH C4A CHB HHB 117.882 3.00 +DDH NA C4A CHB 122.751 3.00 +DDH NA C4A C3A 108.743 1.50 +DDH CHB C4A C3A 128.506 3.00 +DDH NC C1C CHC 122.477 3.00 +DDH NC C1C C2C 109.291 1.50 +DDH CHC C1C C2C 128.232 3.00 +DDH C1C CHC C4B 124.237 3.00 +DDH C1C CHC HHC 117.882 3.00 +DDH C4B CHC HHC 117.882 3.00 +DDH NB C4B CHC 121.757 3.00 +DDH NB C4B C3B 109.294 2.29 +DDH CHC C4B C3B 128.949 3.00 +DDH ND C1D CHD 122.751 3.00 +DDH ND C1D C2D 108.743 1.50 +DDH CHD C1D C2D 128.506 3.00 +DDH C1D CHD C4C 124.237 3.00 +DDH C1D CHD HHD 117.882 3.00 +DDH C4C CHD HHD 117.882 3.00 +DDH NC C4C CHD 121.757 3.00 +DDH NC C4C C3C 109.294 2.29 +DDH CHD C4C C3C 128.949 3.00 +DDH C1A C2A CAA 125.377 3.00 +DDH C1A C2A C3A 108.632 3.00 +DDH CAA C2A C3A 125.990 1.50 +DDH C2A CAA CBA 113.932 3.00 +DDH C2A CAA HAA1 109.001 1.50 +DDH C2A CAA HAA2 109.001 1.50 +DDH CBA CAA HAA1 108.631 1.50 +DDH CBA CAA HAA2 108.631 1.50 +DDH HAA1 CAA HAA2 107.419 2.31 +DDH C4A C3A C2A 108.632 3.00 +DDH C4A C3A CMA 126.624 1.50 +DDH C2A C3A CMA 124.744 3.00 +DDH C3A CMA HMA1 109.572 1.50 +DDH C3A CMA HMA2 109.572 1.50 +DDH C3A CMA HMA3 109.572 1.50 +DDH HMA1 CMA HMA2 109.322 1.87 +DDH HMA1 CMA HMA3 109.322 1.87 +DDH HMA2 CMA HMA3 109.322 1.87 +DDH CAA CBA CGA 114.716 3.00 +DDH CAA CBA HBA1 108.790 1.50 +DDH CAA CBA HBA2 108.790 1.50 +DDH CGA CBA HBA1 108.586 1.50 +DDH CGA CBA HBA2 108.586 1.50 +DDH HBA1 CBA HBA2 107.505 1.50 +DDH CBA CGA O1A 117.968 3.00 +DDH CBA CGA O2A 117.968 3.00 +DDH O1A CGA O2A 124.063 1.82 +DDH C1B C2B CMB 125.622 1.50 +DDH C1B C2B C3B 108.186 3.00 +DDH CMB C2B C3B 126.192 1.55 +DDH C2B CMB HMB1 109.572 1.50 +DDH C2B CMB HMB2 109.572 1.50 +DDH C2B CMB HMB3 109.572 1.50 +DDH HMB1 CMB HMB2 109.322 1.87 +DDH HMB1 CMB HMB3 109.322 1.87 +DDH HMB2 CMB HMB3 109.322 1.87 +DDH C4B C3B C2B 107.432 3.00 +DDH C4B C3B CAB 122.901 3.00 +DDH C2B C3B CAB 129.667 3.00 +DDH C3B CAB OCB 115.081 3.00 +DDH C3B CAB CBB 127.622 3.00 +DDH OCB CAB CBB 117.298 3.00 +DDH CAB OCB HOCB 107.940 3.00 +DDH CAB CBB HBB1 119.273 3.00 +DDH CAB CBB HBB2 119.273 3.00 +DDH HBB1 CBB HBB2 121.454 3.00 +DDH C1C C2C CMC 125.622 1.50 +DDH C1C C2C C3C 108.186 3.00 +DDH CMC C2C C3C 126.192 1.55 +DDH C2C CMC HMC1 109.572 1.50 +DDH C2C CMC HMC2 109.572 1.50 +DDH C2C CMC HMC3 109.572 1.50 +DDH HMC1 CMC HMC2 109.322 1.87 +DDH HMC1 CMC HMC3 109.322 1.87 +DDH HMC2 CMC HMC3 109.322 1.87 +DDH C4C C3C C2C 107.432 3.00 +DDH C4C C3C CAC 123.794 3.00 +DDH C2C C3C CAC 128.774 3.00 +DDH C3C CAC OCC 120.779 1.85 +DDH C3C CAC CBC 119.704 1.52 +DDH OCC CAC CBC 119.517 1.72 +DDH CAC CBC HBC1 109.479 1.50 +DDH CAC CBC HBC2 109.479 1.50 +DDH CAC CBC HBC3 109.479 1.50 +DDH HBC1 CBC HBC2 109.388 2.41 +DDH HBC1 CBC HBC3 109.388 2.41 +DDH HBC2 CBC HBC3 109.388 2.41 +DDH C1D C2D CMD 126.624 1.50 +DDH C1D C2D C3D 108.632 3.00 +DDH CMD C2D C3D 124.744 3.00 +DDH C2D CMD HMD1 109.572 1.50 +DDH C2D CMD HMD2 109.572 1.50 +DDH C2D CMD HMD3 109.572 1.50 +DDH HMD1 CMD HMD2 109.322 1.87 +DDH HMD1 CMD HMD3 109.322 1.87 +DDH HMD2 CMD HMD3 109.322 1.87 +DDH C4D C3D C2D 108.632 3.00 +DDH C4D C3D CAD 125.377 3.00 +DDH C2D C3D CAD 125.990 1.50 +DDH C3D CAD CBD 113.932 3.00 +DDH C3D CAD HAD1 109.001 1.50 +DDH C3D CAD HAD2 109.001 1.50 +DDH CBD CAD HAD1 108.631 1.50 +DDH CBD CAD HAD2 108.631 1.50 +DDH HAD1 CAD HAD2 107.419 2.31 +DDH CAD CBD CGD 114.716 3.00 +DDH CAD CBD HBD1 108.790 1.50 +DDH CAD CBD HBD2 108.790 1.50 +DDH CGD CBD HBD1 108.586 1.50 +DDH CGD CBD HBD2 108.586 1.50 +DDH HBD1 CBD HBD2 107.505 1.50 +DDH CBD CGD O1D 117.968 3.00 +DDH CBD CGD O2D 117.968 3.00 +DDH O1D CGD O2D 124.063 1.82 +DDH NC FE NA 172.48 12.51 +DDH NC FE ND 89.77 6.92 +DDH NC FE NB 89.77 6.92 +DDH NA FE ND 89.77 6.92 +DDH NA FE NB 89.77 6.92 +DDH ND FE NB 172.48 12.51 loop_ _chem_comp_tor.comp_id @@ -443,148 +524,177 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DDH var_1 O2D CGD CBD CAD 13.915 20.000 3 -DDH var_2 CGD CBD CAD C3D 178.041 20.000 3 -DDH var_3 CBD CAD C3D C2D 99.552 20.000 2 -DDH CONST_1 CAD C3D C4D CHA 0.000 0.000 0 -DDH var_4 C3D C4D CHA C1A 180.000 20.000 1 -DDH CONST_2 CAD C3D C2D C1D 180.000 0.000 0 -DDH var_5 C3D C2D CMD HMD1 89.082 20.000 1 -DDH CONST_3 C3D C2D C1D CHD 180.000 0.000 0 -DDH CONST_4 C2D C1D ND FE -150.000 0.000 0 -DDH CONST_5 C1D ND C4D C3D 0.000 0.000 0 -DDH var_6 C2D C1D CHD C4C 180.000 20.000 1 -DDH var_7 C1D CHD C4C C3C 180.000 20.000 1 -DDH CONST_6 CHD C4C NC FE 0.000 0.000 0 -DDH CONST_7 C4C NC C1C C2C 0.000 0.000 0 -DDH var_8 C1C NC FE NB 0.000 20.000 1 -DDH var_9 C4A NA FE NB 0.000 20.000 1 -DDH var_10 C4B NB FE NC 0.000 20.000 1 -DDH var_11 C1D ND FE NC 0.000 20.000 1 -DDH CONST_8 CHD C4C C3C C2C 180.000 0.000 0 -DDH var_12 C4C C3C CAC OCC -35.000 20.000 1 -DDH var_13 C3C CAC CBC HBC1 54.198 20.000 1 -DDH CONST_9 C4C C3C C2C C1C 0.000 0.000 0 -DDH var_14 C3C C2C CMC HMC1 -133.588 20.000 1 -DDH CONST_10 C3C C2C C1C CHC 180.000 0.000 0 -DDH var_15 C2C C1C CHC C4B 180.000 20.000 1 -DDH var_16 C1C CHC C4B C3B 180.000 20.000 1 -DDH CONST_11 CHC C4B NB FE -30.000 0.000 0 -DDH CONST_12 C4B NB C1B C2B 0.000 0.000 0 -DDH CONST_13 CHC C4B C3B C2B 180.000 0.000 0 -DDH var_17 C4B C3B CAB OCB -52.798 20.000 1 -DDH CONST_14 C3B CAB CBB HBB1 -8.872 0.000 0 -DDH var_18 C3B CAB OCB HOCB 121.728 20.000 1 -DDH CONST_15 C4B C3B C2B C1B 0.000 0.000 0 -DDH var_19 C3B C2B CMB HMB1 -103.522 20.000 1 -DDH CONST_16 C3B C2B C1B CHB 180.000 0.000 0 -DDH var_20 C2B C1B CHB C4A 180.000 20.000 1 -DDH var_21 C1B CHB C4A C3A 180.000 20.000 1 -DDH CONST_17 CHB C4A NA FE -30.000 0.000 0 -DDH CONST_18 C4A NA C1A C2A 0.000 0.000 0 -DDH CONST_19 CHB C4A C3A C2A 180.000 0.000 0 -DDH var_22 C4A C3A CMA HMA1 -118.699 20.000 1 -DDH CONST_20 C4A C3A C2A CAA 180.000 0.000 0 -DDH CONST_21 C3A C2A C1A NA 0.000 0.000 0 -DDH var_23 C2A C1A CHA C4D 180.000 20.000 1 -DDH var_24 C3A C2A CAA CBA -91.634 20.000 2 -DDH var_25 C2A CAA CBA CGA 178.235 20.000 3 -DDH var_26 CAA CBA CGA O2A 105.182 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -DDH chir_01 ND FE C4D C1D negativ -DDH chir_02 FE NC NA NB cross2 +DDH const_0 CHA C1A NA C4A 180.000 0.0 1 +DDH const_1 CHB C4A NA C1A 180.000 0.0 1 +DDH sp2_sp2_1 NC C1C CHC C4B 0.000 5.0 2 +DDH const_2 CHC C1C C2C CMC 0.000 0.0 1 +DDH sp2_sp2_2 NB C4B CHC C1C 0.000 5.0 2 +DDH const_3 CAB C3B C4B CHC 0.000 0.0 1 +DDH sp2_sp2_3 ND C1D CHD C4C 0.000 5.0 2 +DDH const_4 CHD C1D C2D CMD 0.000 0.0 1 +DDH sp2_sp2_4 NC C4C CHD C1D 0.000 5.0 2 +DDH const_5 CAC C3C C4C CHD 0.000 0.0 1 +DDH sp2_sp3_1 C1A C2A CAA CBA -90.000 20.0 6 +DDH const_6 CAA C2A C3A CMA 0.000 0.0 1 +DDH sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +DDH sp2_sp3_2 C4A C3A CMA HMA1 150.000 20.0 6 +DDH const_7 CHC C4B NB C1B 180.000 0.0 1 +DDH const_8 CHB C1B NB C4B 180.000 0.0 1 +DDH sp2_sp3_3 O1A CGA CBA CAA 120.000 20.0 6 +DDH sp2_sp3_4 C1B C2B CMB HMB1 150.000 20.0 6 +DDH const_9 CMB C2B C3B CAB 0.000 0.0 1 +DDH sp2_sp2_5 C4B C3B CAB OCB 0.000 5.0 2 +DDH sp2_sp2_6 CBB CAB OCB HOCB 0.000 5.0 2 +DDH sp2_sp2_7 OCB CAB CBB HBB1 0.000 5.0 2 +DDH const_10 CHC C1C NC C4C 180.000 0.0 1 +DDH const_11 CHD C4C NC C1C 180.000 0.0 1 +DDH sp2_sp3_5 C1C C2C CMC HMC1 150.000 20.0 6 +DDH const_12 CMC C2C C3C CAC 0.000 0.0 1 +DDH sp2_sp2_8 C4C C3C CAC OCC 0.000 5.0 2 +DDH sp2_sp3_6 OCC CAC CBC HBC1 180.000 20.0 6 +DDH sp2_sp3_7 C1D C2D CMD HMD1 150.000 20.0 6 +DDH const_13 CMD C2D C3D CAD 0.000 0.0 1 +DDH sp2_sp3_8 C4D C3D CAD CBD -90.000 20.0 6 +DDH sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +DDH const_14 CHD C1D ND C4D 180.000 0.0 1 +DDH const_15 CHA C4D ND C1D 180.000 0.0 1 +DDH sp2_sp3_9 O1D CGD CBD CAD 120.000 20.0 6 +DDH const_16 CHA C1A C2A CAA 0.000 0.0 1 +DDH sp2_sp2_9 NA C1A CHA C4D 0.000 5.0 2 +DDH sp2_sp2_10 ND C4D CHA C1A 0.000 5.0 2 +DDH const_17 CAD C3D C4D CHA 0.000 0.0 1 +DDH const_18 CHB C1B C2B CMB 0.000 0.0 1 +DDH sp2_sp2_11 NB C1B CHB C4A 0.000 5.0 2 +DDH sp2_sp2_12 NA C4A CHB C1B 0.000 5.0 2 +DDH const_19 CMA C3A C4A CHB 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DDH plan-1 NA 0.020 -DDH plan-1 FE 0.020 -DDH plan-1 C1A 0.020 -DDH plan-1 C4A 0.020 -DDH plan-1 C2A 0.020 -DDH plan-1 C3A 0.020 -DDH plan-1 CHA 0.020 -DDH plan-1 CHB 0.020 -DDH plan-1 CAA 0.020 -DDH plan-1 CMA 0.020 -DDH plan-1 HHA 0.020 -DDH plan-1 HHB 0.020 -DDH plan-2 NB 0.020 -DDH plan-2 FE 0.020 -DDH plan-2 C1B 0.020 -DDH plan-2 C4B 0.020 -DDH plan-2 C2B 0.020 -DDH plan-2 C3B 0.020 -DDH plan-2 CHB 0.020 -DDH plan-2 CHC 0.020 -DDH plan-2 CMB 0.020 -DDH plan-2 CAB 0.020 -DDH plan-2 HHB 0.020 -DDH plan-2 HHC 0.020 -DDH plan-3 NC 0.020 -DDH plan-3 FE 0.020 -DDH plan-3 C1C 0.020 -DDH plan-3 C4C 0.020 -DDH plan-3 C2C 0.020 -DDH plan-3 C3C 0.020 -DDH plan-3 CHC 0.020 -DDH plan-3 CHD 0.020 -DDH plan-3 CMC 0.020 -DDH plan-3 CAC 0.020 -DDH plan-3 HHC 0.020 -DDH plan-3 HHD 0.020 -DDH plan-4 CHA 0.020 -DDH plan-4 C1A 0.020 -DDH plan-4 C4D 0.020 -DDH plan-4 HHA 0.020 -DDH plan-5 C4D 0.020 -DDH plan-5 ND 0.020 -DDH plan-5 CHA 0.020 -DDH plan-5 C3D 0.020 -DDH plan-5 C1D 0.020 -DDH plan-5 C2D 0.020 -DDH plan-5 CHD 0.020 -DDH plan-5 CMD 0.020 -DDH plan-5 CAD 0.020 -DDH plan-5 HHA 0.020 -DDH plan-5 HHD 0.020 -DDH plan-6 CHB 0.020 -DDH plan-6 C1B 0.020 -DDH plan-6 C4A 0.020 -DDH plan-6 HHB 0.020 -DDH plan-7 CHC 0.020 -DDH plan-7 C1C 0.020 -DDH plan-7 C4B 0.020 -DDH plan-7 HHC 0.020 -DDH plan-8 CHD 0.020 -DDH plan-8 C1D 0.020 -DDH plan-8 C4C 0.020 -DDH plan-8 HHD 0.020 -DDH plan-9 CGA 0.020 -DDH plan-9 CBA 0.020 -DDH plan-9 O1A 0.020 -DDH plan-9 O2A 0.020 -DDH plan-10 CAB 0.020 -DDH plan-10 C3B 0.020 -DDH plan-10 OCB 0.020 -DDH plan-10 CBB 0.020 -DDH plan-10 HBB1 0.020 -DDH plan-10 HBB2 0.020 -DDH plan-11 CAC 0.020 -DDH plan-11 C3C 0.020 -DDH plan-11 OCC 0.020 -DDH plan-11 CBC 0.020 -DDH plan-12 CGD 0.020 -DDH plan-12 CBD 0.020 -DDH plan-12 O1D 0.020 -DDH plan-12 O2D 0.020 +DDH plan-14 FE 0.060 +DDH plan-14 NA 0.060 +DDH plan-14 C1A 0.060 +DDH plan-14 C4A 0.060 +DDH plan-15 FE 0.060 +DDH plan-15 NB 0.060 +DDH plan-15 C1B 0.060 +DDH plan-15 C4B 0.060 +DDH plan-16 FE 0.060 +DDH plan-16 NC 0.060 +DDH plan-16 C1C 0.060 +DDH plan-16 C4C 0.060 +DDH plan-17 FE 0.060 +DDH plan-17 ND 0.060 +DDH plan-17 C4D 0.060 +DDH plan-17 C1D 0.060 +DDH plan-1 C1A 0.020 +DDH plan-1 C2A 0.020 +DDH plan-1 C3A 0.020 +DDH plan-1 C4A 0.020 +DDH plan-1 CAA 0.020 +DDH plan-1 CHA 0.020 +DDH plan-1 CHB 0.020 +DDH plan-1 CMA 0.020 +DDH plan-1 NA 0.020 +DDH plan-2 C1C 0.020 +DDH plan-2 C2C 0.020 +DDH plan-2 C3C 0.020 +DDH plan-2 C4C 0.020 +DDH plan-2 CAC 0.020 +DDH plan-2 CHC 0.020 +DDH plan-2 CHD 0.020 +DDH plan-2 CMC 0.020 +DDH plan-2 NC 0.020 +DDH plan-3 C1B 0.020 +DDH plan-3 C2B 0.020 +DDH plan-3 C3B 0.020 +DDH plan-3 C4B 0.020 +DDH plan-3 CAB 0.020 +DDH plan-3 CHB 0.020 +DDH plan-3 CHC 0.020 +DDH plan-3 CMB 0.020 +DDH plan-3 NB 0.020 +DDH plan-4 C1D 0.020 +DDH plan-4 C2D 0.020 +DDH plan-4 C3D 0.020 +DDH plan-4 C4D 0.020 +DDH plan-4 CAD 0.020 +DDH plan-4 CHA 0.020 +DDH plan-4 CHD 0.020 +DDH plan-4 CMD 0.020 +DDH plan-4 ND 0.020 +DDH plan-5 C1A 0.020 +DDH plan-5 C4D 0.020 +DDH plan-5 CHA 0.020 +DDH plan-5 HHA 0.020 +DDH plan-6 C1B 0.020 +DDH plan-6 C4A 0.020 +DDH plan-6 CHB 0.020 +DDH plan-6 HHB 0.020 +DDH plan-7 C1C 0.020 +DDH plan-7 C4B 0.020 +DDH plan-7 CHC 0.020 +DDH plan-7 HHC 0.020 +DDH plan-8 C1D 0.020 +DDH plan-8 C4C 0.020 +DDH plan-8 CHD 0.020 +DDH plan-8 HHD 0.020 +DDH plan-9 CBA 0.020 +DDH plan-9 CGA 0.020 +DDH plan-9 O1A 0.020 +DDH plan-9 O2A 0.020 +DDH plan-10 C3B 0.020 +DDH plan-10 CAB 0.020 +DDH plan-10 CBB 0.020 +DDH plan-10 OCB 0.020 +DDH plan-11 CAB 0.020 +DDH plan-11 CBB 0.020 +DDH plan-11 HBB1 0.020 +DDH plan-11 HBB2 0.020 +DDH plan-12 C3C 0.020 +DDH plan-12 CAC 0.020 +DDH plan-12 CBC 0.020 +DDH plan-12 OCC 0.020 +DDH plan-13 CBD 0.020 +DDH plan-13 CGD 0.020 +DDH plan-13 O1D 0.020 +DDH plan-13 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DDH ring-1 NA YES +DDH ring-1 C1A YES +DDH ring-1 C4A YES +DDH ring-1 C2A YES +DDH ring-1 C3A YES +DDH ring-2 NC YES +DDH ring-2 C1C YES +DDH ring-2 C4C YES +DDH ring-2 C2C YES +DDH ring-2 C3C YES +DDH ring-3 NB YES +DDH ring-3 C1B YES +DDH ring-3 C4B YES +DDH ring-3 C2B YES +DDH ring-3 C3B YES +DDH ring-4 ND YES +DDH ring-4 C4D YES +DDH ring-4 C1D YES +DDH ring-4 C2D YES +DDH ring-4 C3D YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DDH acedrg 311 'dictionary generator' +DDH 'acedrg_database' 12 'data source' +DDH rdkit 2019.09.1 'Chemoinformatics tool' +DDH servalcat 0.4.93 'optimization tool' +DDH metalCoord 0.1.63 'metal coordination analysis' diff --git a/d/DEF.cif b/d/DEF.cif new file mode 100644 index 000000000..243e611b2 --- /dev/null +++ b/d/DEF.cif @@ -0,0 +1,640 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +DEF DEF "DEFEROXAMINE MESYLATE FE(III) COMPLEX" NON-POLYMER 94 45 . + +data_comp_DEF +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +DEF FE FE FE FE 3.00 -1.725 1.519 0.939 +DEF O11 O11 O OC -1 -0.125 2.646 0.426 +DEF O12 O12 O O 0 -0.401 0.999 2.389 +DEF O21 O21 O OC -1 -1.554 1.025 -1.021 +DEF O22 O22 O O 0 -2.433 -0.379 0.960 +DEF O31 O31 O OC -1 -3.058 1.698 2.455 +DEF O32 O32 O O 0 -2.876 3.064 0.316 +DEF N11 N11 N NH0 0 0.835 1.858 0.790 +DEF C11 C11 C C 0 0.714 1.155 1.934 +DEF C12 C12 C CH2 0 1.934 0.727 2.725 +DEF C13 C13 C CH2 0 2.061 -0.761 2.981 +DEF C14 C14 C C 0 2.001 -1.687 1.782 +DEF O13 O13 O O 0 1.034 -2.450 1.644 +DEF N12 N12 N NH1 0 3.025 -1.675 0.905 +DEF C15 C15 C CH2 0 3.234 -2.507 -0.281 +DEF C16 C16 C CH2 0 3.072 -1.734 -1.612 +DEF C18 C18 C CH2 0 0.463 -1.529 -1.491 +DEF C17 C17 C CH2 0 1.724 -1.704 -2.341 +DEF C19 C19 C CH2 0 -0.717 -0.775 -2.128 +DEF N21 N21 N NH0 0 -1.599 -0.271 -1.071 +DEF C21 C21 C C 0 -2.252 -0.940 -0.099 +DEF C22 C22 C CH2 0 -2.837 -2.318 -0.335 +DEF C23 C23 C CH2 0 -3.982 -2.363 -1.328 +DEF C24 C24 C C 0 -5.246 -2.963 -0.750 +DEF O23 O23 O O 0 -5.396 -4.193 -0.711 +DEF N22 N22 N NH1 0 -6.189 -2.115 -0.303 +DEF C25 C25 C CH2 0 -7.329 -2.402 0.562 +DEF C26 C26 C CH2 0 -7.043 -2.079 2.037 +DEF C27 C27 C CH2 0 -6.859 -0.603 2.401 +DEF C28 C28 C CH2 0 -5.444 -0.040 2.252 +DEF C29 C29 C CH2 0 -5.302 1.473 2.493 +DEF N31 N31 N NH0 0 -4.132 2.037 1.808 +DEF C31 C31 C C 0 -3.995 2.776 0.687 +DEF C32 C32 C CH2 0 -5.162 3.264 -0.149 +DEF C39 C39 C CH2 0 1.817 1.752 -0.290 +DEF C33 C33 C CH3 0 -5.565 2.299 -1.236 +DEF C40 C40 C CH2 0 2.961 2.782 -0.226 +DEF C41 C41 C CH2 0 4.303 2.293 -0.780 +DEF C42 C42 C CH2 0 5.191 1.473 0.167 +DEF C43 C43 C CH2 0 6.024 0.337 -0.411 +DEF N44 N44 N N31 0 7.439 0.687 -0.604 +DEF O45 O45 O O2 0 7.581 1.360 -1.882 +DEF S46 S46 S S3 0 8.955 1.159 -2.617 +DEF O47 O47 O O 0 8.838 1.816 -3.866 +DEF O48 O48 O O 0 9.226 -0.232 -2.645 +DEF C49 C49 C CH3 0 10.143 2.012 -1.568 +DEF H121 H121 H H 0 1.910 1.181 3.591 +DEF H122 H122 H H 0 2.741 1.030 2.270 +DEF H131 H131 H H 0 1.351 -1.022 3.601 +DEF H132 H132 H H 0 2.911 -0.917 3.440 +DEF H12N H12N H H 0 3.674 -1.104 1.050 +DEF H151 H151 H H 0 2.617 -3.266 -0.258 +DEF H152 H152 H H 0 4.142 -2.870 -0.250 +DEF H161 H161 H H 0 3.731 -2.091 -2.246 +DEF H162 H162 H H 0 3.336 -0.802 -1.454 +DEF H181 H181 H H 0 0.696 -1.059 -0.664 +DEF H182 H182 H H 0 0.146 -2.422 -1.232 +DEF H171 H171 H H 0 1.635 -2.540 -2.847 +DEF H172 H172 H H 0 1.759 -0.979 -3.004 +DEF H191 H191 H H 0 -1.204 -1.375 -2.707 +DEF H192 H192 H H 0 -0.382 -0.041 -2.662 +DEF H221 H221 H H 0 -3.151 -2.670 0.523 +DEF H222 H222 H H 0 -2.131 -2.917 -0.648 +DEF H231 H231 H H 0 -3.706 -2.896 -2.100 +DEF H232 H232 H H 0 -4.169 -1.457 -1.647 +DEF H22N H22N H H 0 -6.147 -1.278 -0.558 +DEF H251 H251 H H 0 -7.565 -3.348 0.481 +DEF H252 H252 H H 0 -8.097 -1.876 0.259 +DEF H261 H261 H H 0 -6.241 -2.576 2.313 +DEF H262 H262 H H 0 -7.784 -2.430 2.576 +DEF H271 H271 H H 0 -7.141 -0.481 3.334 +DEF H272 H272 H H 0 -7.470 -0.065 1.849 +DEF H281 H281 H H 0 -5.117 -0.237 1.348 +DEF H282 H282 H H 0 -4.855 -0.508 2.884 +DEF H291 H291 H H 0 -5.219 1.626 3.443 +DEF H292 H292 H H 0 -6.103 1.917 2.194 +DEF H321 H321 H H 0 -4.912 4.114 -0.571 +DEF H322 H322 H H 0 -5.931 3.446 0.430 +DEF H391 H391 H H 0 1.367 1.855 -1.139 +DEF H392 H392 H H 0 2.195 0.868 -0.272 +DEF H331 H331 H H 0 -6.323 2.661 -1.729 +DEF H332 H332 H H 0 -5.814 1.445 -0.839 +DEF H333 H333 H H 0 -4.817 2.165 -1.846 +DEF H401 H401 H H 0 3.076 3.060 0.709 +DEF H402 H402 H H 0 2.686 3.576 -0.734 +DEF H411 H411 H H 0 4.815 3.080 -1.068 +DEF H412 H412 H H 0 4.129 1.765 -1.591 +DEF H421 H421 H H 0 4.626 1.095 0.875 +DEF H422 H422 H H 0 5.801 2.100 0.615 +DEF H431 H431 H H 0 5.646 0.053 -1.270 +DEF H432 H432 H H 0 5.975 -0.427 0.199 +DEF H44N H44N H H 0 7.949 -0.060 -0.596 +DEF H491 H491 H H 0 10.146 1.605 -0.688 +DEF H492 H492 H H 0 9.893 2.946 -1.492 +DEF H493 H493 H H 0 11.027 1.944 -1.960 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DEF O11 O(NCC) +DEF O12 O(CCN) +DEF O21 O(NCC) +DEF O22 O(CCN) +DEF O31 O(NCC) +DEF O32 O(CCN) +DEF N11 N(CCHH)(CCO)(O) +DEF C11 C(CCHH)(NCO)(O) +DEF C12 C(CCHH)(CNO)(H)2 +DEF C13 C(CCHH)(CNO)(H)2 +DEF C14 C(CCHH)(NCH)(O) +DEF O13 O(CCN) +DEF N12 N(CCHH)(CCO)(H) +DEF C15 C(CCHH)(NCH)(H)2 +DEF C16 C(CCHH)(CHHN)(H)2 +DEF C18 C(CCHH)(CHHN)(H)2 +DEF C17 C(CCHH)2(H)2 +DEF C19 C(CCHH)(NCO)(H)2 +DEF N21 N(CCHH)(CCO)(O) +DEF C21 C(CCHH)(NCO)(O) +DEF C22 C(CCHH)(CNO)(H)2 +DEF C23 C(CCHH)(CNO)(H)2 +DEF C24 C(CCHH)(NCH)(O) +DEF O23 O(CCN) +DEF N22 N(CCHH)(CCO)(H) +DEF C25 C(CCHH)(NCH)(H)2 +DEF C26 C(CCHH)(CHHN)(H)2 +DEF C27 C(CCHH)2(H)2 +DEF C28 C(CCHH)(CHHN)(H)2 +DEF C29 C(CCHH)(NCO)(H)2 +DEF N31 N(CCHH)(CCO)(O) +DEF C31 C(CCHH)(NCO)(O) +DEF C32 C(CH3)(CNO)(H)2 +DEF C39 C(CCHH)(NCO)(H)2 +DEF C33 C(CCHH)(H)3 +DEF C40 C(CCHH)(CHHN)(H)2 +DEF C41 C(CCHH)2(H)2 +DEF C42 C(CCHH)(CHHN)(H)2 +DEF C43 C(CCHH)(NHO)(H)2 +DEF N44 N(CCHH)(OS)(H) +DEF O45 O(SCOO)(NCH) +DEF S46 S(CH3)(ON)(O)2 +DEF O47 O(SCOO) +DEF O48 O(SCOO) +DEF C49 C(SO3)(H)3 +DEF H121 H(CCCH) +DEF H122 H(CCCH) +DEF H131 H(CCCH) +DEF H132 H(CCCH) +DEF H12N H(NCC) +DEF H151 H(CCHN) +DEF H152 H(CCHN) +DEF H161 H(CCCH) +DEF H162 H(CCCH) +DEF H181 H(CCCH) +DEF H182 H(CCCH) +DEF H171 H(CCCH) +DEF H172 H(CCCH) +DEF H191 H(CCHN) +DEF H192 H(CCHN) +DEF H221 H(CCCH) +DEF H222 H(CCCH) +DEF H231 H(CCCH) +DEF H232 H(CCCH) +DEF H22N H(NCC) +DEF H251 H(CCHN) +DEF H252 H(CCHN) +DEF H261 H(CCCH) +DEF H262 H(CCCH) +DEF H271 H(CCCH) +DEF H272 H(CCCH) +DEF H281 H(CCCH) +DEF H282 H(CCCH) +DEF H291 H(CCHN) +DEF H292 H(CCHN) +DEF H321 H(CCCH) +DEF H322 H(CCCH) +DEF H391 H(CCHN) +DEF H392 H(CCHN) +DEF H331 H(CCHH) +DEF H332 H(CCHH) +DEF H333 H(CCHH) +DEF H401 H(CCCH) +DEF H402 H(CCCH) +DEF H411 H(CCCH) +DEF H412 H(CCCH) +DEF H421 H(CCCH) +DEF H422 H(CCCH) +DEF H431 H(CCHN) +DEF H432 H(CCHN) +DEF H44N H(NCO) +DEF H491 H(CHHS) +DEF H492 H(CHHS) +DEF H493 H(CHHS) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +DEF FE O11 SINGLE n 2.02 0.02 2.02 0.02 +DEF FE O12 SINGLE n 2.02 0.02 2.02 0.02 +DEF FE O21 SINGLE n 2.02 0.02 2.02 0.02 +DEF FE O22 SINGLE n 2.02 0.02 2.02 0.02 +DEF FE O31 SINGLE n 2.02 0.02 2.02 0.02 +DEF FE O32 SINGLE n 2.02 0.02 2.02 0.02 +DEF O11 N11 SINGLE n 1.298 0.0200 1.298 0.0200 +DEF O12 C11 DOUBLE n 1.213 0.0113 1.213 0.0113 +DEF O21 N21 SINGLE n 1.298 0.0200 1.298 0.0200 +DEF O22 C21 DOUBLE n 1.213 0.0113 1.213 0.0113 +DEF O31 N31 SINGLE n 1.298 0.0200 1.298 0.0200 +DEF O32 C31 DOUBLE n 1.213 0.0113 1.213 0.0113 +DEF N11 C11 SINGLE n 1.336 0.0134 1.336 0.0134 +DEF N11 C39 SINGLE n 1.455 0.0111 1.455 0.0111 +DEF C11 C12 SINGLE n 1.508 0.0100 1.508 0.0100 +DEF C12 C13 SINGLE n 1.500 0.0200 1.500 0.0200 +DEF C13 C14 SINGLE n 1.511 0.0100 1.511 0.0100 +DEF C14 O13 DOUBLE n 1.234 0.0183 1.234 0.0183 +DEF C14 N12 SINGLE n 1.338 0.0100 1.338 0.0100 +DEF N12 C15 SINGLE n 1.456 0.0106 1.456 0.0106 +DEF C15 C16 SINGLE n 1.521 0.0200 1.521 0.0200 +DEF C16 C17 SINGLE n 1.525 0.0102 1.525 0.0102 +DEF C18 C17 SINGLE n 1.525 0.0102 1.525 0.0102 +DEF C18 C19 SINGLE n 1.521 0.0200 1.521 0.0200 +DEF C19 N21 SINGLE n 1.455 0.0111 1.455 0.0111 +DEF N21 C21 SINGLE n 1.336 0.0134 1.336 0.0134 +DEF C21 C22 SINGLE n 1.508 0.0100 1.508 0.0100 +DEF C22 C23 SINGLE n 1.500 0.0200 1.500 0.0200 +DEF C23 C24 SINGLE n 1.511 0.0100 1.511 0.0100 +DEF C24 O23 DOUBLE n 1.234 0.0183 1.234 0.0183 +DEF C24 N22 SINGLE n 1.338 0.0100 1.338 0.0100 +DEF N22 C25 SINGLE n 1.456 0.0106 1.456 0.0106 +DEF C25 C26 SINGLE n 1.521 0.0200 1.521 0.0200 +DEF C26 C27 SINGLE n 1.525 0.0102 1.525 0.0102 +DEF C27 C28 SINGLE n 1.525 0.0102 1.525 0.0102 +DEF C28 C29 SINGLE n 1.521 0.0200 1.521 0.0200 +DEF C29 N31 SINGLE n 1.455 0.0111 1.455 0.0111 +DEF N31 C31 SINGLE n 1.336 0.0134 1.336 0.0134 +DEF C31 C32 SINGLE n 1.504 0.0154 1.504 0.0154 +DEF C32 C33 SINGLE n 1.508 0.0200 1.508 0.0200 +DEF C39 C40 SINGLE n 1.521 0.0200 1.521 0.0200 +DEF C40 C41 SINGLE n 1.525 0.0102 1.525 0.0102 +DEF C41 C42 SINGLE n 1.524 0.0122 1.524 0.0122 +DEF C42 C43 SINGLE n 1.518 0.0100 1.518 0.0100 +DEF C43 N44 SINGLE n 1.467 0.0180 1.467 0.0180 +DEF N44 O45 SINGLE n 1.443 0.0153 1.443 0.0153 +DEF O45 S46 SINGLE n 1.561 0.0200 1.561 0.0200 +DEF S46 O47 DOUBLE n 1.417 0.0100 1.417 0.0100 +DEF S46 O48 DOUBLE n 1.417 0.0100 1.417 0.0100 +DEF S46 C49 SINGLE n 1.797 0.0200 1.797 0.0200 +DEF C12 H121 SINGLE n 1.092 0.0100 0.978 0.0151 +DEF C12 H122 SINGLE n 1.092 0.0100 0.978 0.0151 +DEF C13 H131 SINGLE n 1.092 0.0100 0.978 0.0151 +DEF C13 H132 SINGLE n 1.092 0.0100 0.978 0.0151 +DEF N12 H12N SINGLE n 1.013 0.0120 0.874 0.0200 +DEF C15 H151 SINGLE n 1.092 0.0100 0.979 0.0175 +DEF C15 H152 SINGLE n 1.092 0.0100 0.979 0.0175 +DEF C16 H161 SINGLE n 1.092 0.0100 0.982 0.0161 +DEF C16 H162 SINGLE n 1.092 0.0100 0.982 0.0161 +DEF C18 H181 SINGLE n 1.092 0.0100 0.982 0.0161 +DEF C18 H182 SINGLE n 1.092 0.0100 0.982 0.0161 +DEF C17 H171 SINGLE n 1.092 0.0100 0.982 0.0163 +DEF C17 H172 SINGLE n 1.092 0.0100 0.982 0.0163 +DEF C19 H191 SINGLE n 1.092 0.0100 0.965 0.0200 +DEF C19 H192 SINGLE n 1.092 0.0100 0.965 0.0200 +DEF C22 H221 SINGLE n 1.092 0.0100 0.978 0.0151 +DEF C22 H222 SINGLE n 1.092 0.0100 0.978 0.0151 +DEF C23 H231 SINGLE n 1.092 0.0100 0.978 0.0151 +DEF C23 H232 SINGLE n 1.092 0.0100 0.978 0.0151 +DEF N22 H22N SINGLE n 1.013 0.0120 0.874 0.0200 +DEF C25 H251 SINGLE n 1.092 0.0100 0.979 0.0175 +DEF C25 H252 SINGLE n 1.092 0.0100 0.979 0.0175 +DEF C26 H261 SINGLE n 1.092 0.0100 0.982 0.0161 +DEF C26 H262 SINGLE n 1.092 0.0100 0.982 0.0161 +DEF C27 H271 SINGLE n 1.092 0.0100 0.982 0.0163 +DEF C27 H272 SINGLE n 1.092 0.0100 0.982 0.0163 +DEF C28 H281 SINGLE n 1.092 0.0100 0.982 0.0161 +DEF C28 H282 SINGLE n 1.092 0.0100 0.982 0.0161 +DEF C29 H291 SINGLE n 1.092 0.0100 0.965 0.0200 +DEF C29 H292 SINGLE n 1.092 0.0100 0.965 0.0200 +DEF C32 H321 SINGLE n 1.092 0.0100 0.981 0.0200 +DEF C32 H322 SINGLE n 1.092 0.0100 0.981 0.0200 +DEF C39 H391 SINGLE n 1.092 0.0100 0.965 0.0200 +DEF C39 H392 SINGLE n 1.092 0.0100 0.965 0.0200 +DEF C33 H331 SINGLE n 1.092 0.0100 0.974 0.0137 +DEF C33 H332 SINGLE n 1.092 0.0100 0.974 0.0137 +DEF C33 H333 SINGLE n 1.092 0.0100 0.974 0.0137 +DEF C40 H401 SINGLE n 1.092 0.0100 0.982 0.0161 +DEF C40 H402 SINGLE n 1.092 0.0100 0.982 0.0161 +DEF C41 H411 SINGLE n 1.092 0.0100 0.982 0.0163 +DEF C41 H412 SINGLE n 1.092 0.0100 0.982 0.0163 +DEF C42 H421 SINGLE n 1.092 0.0100 0.982 0.0163 +DEF C42 H422 SINGLE n 1.092 0.0100 0.982 0.0163 +DEF C43 H431 SINGLE n 1.092 0.0100 0.979 0.0178 +DEF C43 H432 SINGLE n 1.092 0.0100 0.979 0.0178 +DEF N44 H44N SINGLE n 1.018 0.0520 0.902 0.0200 +DEF C49 H491 SINGLE n 1.092 0.0100 0.970 0.0200 +DEF C49 H492 SINGLE n 1.092 0.0100 0.970 0.0200 +DEF C49 H493 SINGLE n 1.092 0.0100 0.970 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +DEF FE O11 N11 109.47 5.0 +DEF FE O12 C11 109.47 5.0 +DEF FE O21 N21 109.47 5.0 +DEF FE O22 C21 109.47 5.0 +DEF FE O31 N31 109.47 5.0 +DEF FE O32 C31 109.47 5.0 +DEF O11 N11 C11 122.663 1.50 +DEF O11 N11 C39 114.858 2.93 +DEF C11 N11 C39 122.479 3.00 +DEF O12 C11 N11 122.427 1.73 +DEF O12 C11 C12 122.052 1.50 +DEF N11 C11 C12 115.521 2.25 +DEF C11 C12 C13 112.367 2.10 +DEF C11 C12 H121 109.087 1.50 +DEF C11 C12 H122 109.087 1.50 +DEF C13 C12 H121 108.920 1.50 +DEF C13 C12 H122 108.920 1.50 +DEF H121 C12 H122 107.827 1.56 +DEF C12 C13 C14 113.572 2.35 +DEF C12 C13 H131 108.920 1.50 +DEF C12 C13 H132 108.920 1.50 +DEF C14 C13 H131 108.933 1.50 +DEF C14 C13 H132 108.933 1.50 +DEF H131 C13 H132 107.827 1.56 +DEF C13 C14 O13 121.605 1.50 +DEF C13 C14 N12 116.724 2.00 +DEF O13 C14 N12 121.672 1.50 +DEF C14 N12 C15 124.354 3.00 +DEF C14 N12 H12N 117.506 3.00 +DEF C15 N12 H12N 118.140 3.00 +DEF N12 C15 C16 112.594 1.78 +DEF N12 C15 H151 108.989 1.50 +DEF N12 C15 H152 108.989 1.50 +DEF C16 C15 H151 109.172 2.35 +DEF C16 C15 H152 109.172 2.35 +DEF H151 C15 H152 107.932 1.94 +DEF C15 C16 C17 113.186 3.00 +DEF C15 C16 H161 108.991 1.50 +DEF C15 C16 H162 108.991 1.50 +DEF C17 C16 H161 108.993 1.92 +DEF C17 C16 H162 108.993 1.92 +DEF H161 C16 H162 107.958 2.23 +DEF C17 C18 C19 113.694 1.50 +DEF C17 C18 H181 108.993 1.92 +DEF C17 C18 H182 108.993 1.92 +DEF C19 C18 H181 108.518 1.50 +DEF C19 C18 H182 108.518 1.50 +DEF H181 C18 H182 107.958 2.23 +DEF C16 C17 C18 113.616 3.00 +DEF C16 C17 H171 108.819 1.50 +DEF C16 C17 H172 108.819 1.50 +DEF C18 C17 H171 108.819 1.50 +DEF C18 C17 H172 108.819 1.50 +DEF H171 C17 H172 107.566 1.82 +DEF C18 C19 N21 112.266 2.83 +DEF C18 C19 H191 109.148 1.50 +DEF C18 C19 H192 109.148 1.50 +DEF N21 C19 H191 109.678 1.50 +DEF N21 C19 H192 109.678 1.50 +DEF H191 C19 H192 108.421 1.50 +DEF O21 N21 C19 114.858 2.93 +DEF O21 N21 C21 122.663 1.50 +DEF C19 N21 C21 122.479 3.00 +DEF O22 C21 N21 122.427 1.73 +DEF O22 C21 C22 122.052 1.50 +DEF N21 C21 C22 115.521 2.25 +DEF C21 C22 C23 112.367 2.10 +DEF C21 C22 H221 109.087 1.50 +DEF C21 C22 H222 109.087 1.50 +DEF C23 C22 H221 108.920 1.50 +DEF C23 C22 H222 108.920 1.50 +DEF H221 C22 H222 107.827 1.56 +DEF C22 C23 C24 113.572 2.35 +DEF C22 C23 H231 108.920 1.50 +DEF C22 C23 H232 108.920 1.50 +DEF C24 C23 H231 108.933 1.50 +DEF C24 C23 H232 108.933 1.50 +DEF H231 C23 H232 107.827 1.56 +DEF C23 C24 O23 121.605 1.50 +DEF C23 C24 N22 116.724 2.00 +DEF O23 C24 N22 121.672 1.50 +DEF C24 N22 C25 124.354 3.00 +DEF C24 N22 H22N 117.506 3.00 +DEF C25 N22 H22N 118.140 3.00 +DEF N22 C25 C26 112.594 1.78 +DEF N22 C25 H251 108.989 1.50 +DEF N22 C25 H252 108.989 1.50 +DEF C26 C25 H251 109.172 2.35 +DEF C26 C25 H252 109.172 2.35 +DEF H251 C25 H252 107.932 1.94 +DEF C25 C26 C27 113.186 3.00 +DEF C25 C26 H261 108.991 1.50 +DEF C25 C26 H262 108.991 1.50 +DEF C27 C26 H261 108.993 1.92 +DEF C27 C26 H262 108.993 1.92 +DEF H261 C26 H262 107.958 2.23 +DEF C26 C27 C28 113.616 3.00 +DEF C26 C27 H271 108.819 1.50 +DEF C26 C27 H272 108.819 1.50 +DEF C28 C27 H271 108.819 1.50 +DEF C28 C27 H272 108.819 1.50 +DEF H271 C27 H272 107.566 1.82 +DEF C27 C28 C29 113.694 1.50 +DEF C27 C28 H281 108.993 1.92 +DEF C27 C28 H282 108.993 1.92 +DEF C29 C28 H281 108.518 1.50 +DEF C29 C28 H282 108.518 1.50 +DEF H281 C28 H282 107.958 2.23 +DEF C28 C29 N31 112.266 2.83 +DEF C28 C29 H291 109.148 1.50 +DEF C28 C29 H292 109.148 1.50 +DEF N31 C29 H291 109.678 1.50 +DEF N31 C29 H292 109.678 1.50 +DEF H291 C29 H292 108.421 1.50 +DEF O31 N31 C29 114.858 2.93 +DEF O31 N31 C31 122.663 1.50 +DEF C29 N31 C31 122.479 3.00 +DEF O32 C31 N31 122.803 1.73 +DEF O32 C31 C32 121.300 2.07 +DEF N31 C31 C32 115.897 2.25 +DEF C31 C32 C33 113.072 3.00 +DEF C31 C32 H321 108.979 1.50 +DEF C31 C32 H322 108.979 1.50 +DEF C33 C32 H321 108.930 2.36 +DEF C33 C32 H322 108.930 2.36 +DEF H321 C32 H322 107.921 2.42 +DEF N11 C39 C40 112.266 2.83 +DEF N11 C39 H391 109.678 1.50 +DEF N11 C39 H392 109.678 1.50 +DEF C40 C39 H391 109.148 1.50 +DEF C40 C39 H392 109.148 1.50 +DEF H391 C39 H392 108.421 1.50 +DEF C32 C33 H331 109.562 2.26 +DEF C32 C33 H332 109.562 2.26 +DEF C32 C33 H333 109.562 2.26 +DEF H331 C33 H332 109.381 1.50 +DEF H331 C33 H333 109.381 1.50 +DEF H332 C33 H333 109.381 1.50 +DEF C39 C40 C41 113.694 1.50 +DEF C39 C40 H401 108.518 1.50 +DEF C39 C40 H402 108.518 1.50 +DEF C41 C40 H401 108.993 1.92 +DEF C41 C40 H402 108.993 1.92 +DEF H401 C40 H402 107.958 2.23 +DEF C40 C41 C42 113.616 3.00 +DEF C40 C41 H411 108.819 1.50 +DEF C40 C41 H412 108.819 1.50 +DEF C42 C41 H411 108.819 1.50 +DEF C42 C41 H412 108.819 1.50 +DEF H411 C41 H412 107.566 1.82 +DEF C41 C42 C43 113.789 3.00 +DEF C41 C42 H421 108.993 1.92 +DEF C41 C42 H422 108.993 1.92 +DEF C43 C42 H421 108.801 1.50 +DEF C43 C42 H422 108.801 1.50 +DEF H421 C42 H422 107.958 2.23 +DEF C42 C43 N44 111.845 3.00 +DEF C42 C43 H431 109.155 1.50 +DEF C42 C43 H432 109.155 1.50 +DEF N44 C43 H431 109.059 1.56 +DEF N44 C43 H432 109.059 1.56 +DEF H431 C43 H432 108.003 1.50 +DEF C43 N44 O45 107.410 3.00 +DEF C43 N44 H44N 111.478 3.00 +DEF O45 N44 H44N 107.500 3.00 +DEF N44 O45 S46 109.881 3.00 +DEF O45 S46 O47 106.970 3.00 +DEF O45 S46 O48 106.970 3.00 +DEF O45 S46 C49 102.407 3.00 +DEF O47 S46 O48 117.601 3.00 +DEF O47 S46 C49 110.673 1.50 +DEF O48 S46 C49 110.673 1.50 +DEF S46 C49 H491 109.456 1.50 +DEF S46 C49 H492 109.456 1.50 +DEF S46 C49 H493 109.456 1.50 +DEF H491 C49 H492 109.671 3.00 +DEF H491 C49 H493 109.671 3.00 +DEF H492 C49 H493 109.671 3.00 +DEF O11 FE O12 75.7 4.37 +DEF O11 FE O21 86.83 4.11 +DEF O11 FE O22 133.24 9.2 +DEF O11 FE O31 133.24 9.2 +DEF O11 FE O32 86.83 4.11 +DEF O12 FE O21 133.24 9.2 +DEF O12 FE O22 86.83 4.11 +DEF O12 FE O31 86.83 4.11 +DEF O12 FE O32 133.24 9.2 +DEF O21 FE O22 75.7 4.37 +DEF O21 FE O31 133.24 9.2 +DEF O21 FE O32 86.83 4.11 +DEF O22 FE O31 86.83 4.11 +DEF O22 FE O32 133.24 9.2 +DEF O31 FE O32 75.7 4.37 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +DEF sp2_sp2_1 C13 C14 N12 C15 180.000 5.0 2 +DEF sp2_sp3_1 C14 N12 C15 C16 120.000 20.0 6 +DEF sp3_sp3_1 N12 C15 C16 C17 180.000 10.0 3 +DEF sp3_sp3_2 C15 C16 C17 C18 180.000 10.0 3 +DEF sp3_sp3_3 C16 C17 C18 C19 180.000 10.0 3 +DEF sp3_sp3_4 C17 C18 C19 N21 180.000 10.0 3 +DEF sp2_sp3_2 O21 N21 C19 C18 120.000 20.0 6 +DEF sp2_sp2_2 O22 C21 N21 O21 180.000 5.0 2 +DEF sp2_sp3_3 O22 C21 C22 C23 120.000 20.0 6 +DEF sp3_sp3_5 C21 C22 C23 C24 180.000 10.0 3 +DEF sp2_sp3_4 O23 C24 C23 C22 120.000 20.0 6 +DEF sp2_sp2_3 C23 C24 N22 C25 180.000 5.0 2 +DEF sp2_sp3_5 C24 N22 C25 C26 120.000 20.0 6 +DEF sp3_sp3_6 N22 C25 C26 C27 180.000 10.0 3 +DEF sp3_sp3_7 C25 C26 C27 C28 180.000 10.0 3 +DEF sp3_sp3_8 C26 C27 C28 C29 180.000 10.0 3 +DEF sp3_sp3_9 C27 C28 C29 N31 180.000 10.0 3 +DEF sp2_sp3_6 O31 N31 C29 C28 120.000 20.0 6 +DEF sp2_sp2_4 O32 C31 N31 O31 180.000 5.0 2 +DEF sp2_sp3_7 O32 C31 C32 C33 120.000 20.0 6 +DEF sp3_sp3_10 C31 C32 C33 H331 180.000 10.0 3 +DEF sp3_sp3_11 N11 C39 C40 C41 180.000 10.0 3 +DEF sp3_sp3_12 C39 C40 C41 C42 180.000 10.0 3 +DEF sp3_sp3_13 C40 C41 C42 C43 180.000 10.0 3 +DEF sp3_sp3_14 C41 C42 C43 N44 180.000 10.0 3 +DEF sp3_sp3_15 C42 C43 N44 O45 180.000 10.0 3 +DEF sp3_sp3_16 C43 N44 O45 S46 60.000 10.0 3 +DEF sp3_sp3_17 N44 O45 S46 O47 -60.000 10.0 3 +DEF sp3_sp3_18 H491 C49 S46 O45 60.000 10.0 3 +DEF sp2_sp3_8 O11 N11 C39 C40 120.000 20.0 6 +DEF sp2_sp2_5 O12 C11 N11 O11 180.000 5.0 2 +DEF sp2_sp3_9 O12 C11 C12 C13 120.000 20.0 6 +DEF sp3_sp3_19 C11 C12 C13 C14 180.000 10.0 3 +DEF sp2_sp3_10 O13 C14 C13 C12 120.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +DEF chir_1 S46 O47 O48 O45 both +DEF chir_2 N44 O45 C43 H44N both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +DEF plan-1 C11 0.020 +DEF plan-1 C39 0.020 +DEF plan-1 N11 0.020 +DEF plan-1 O11 0.020 +DEF plan-2 C11 0.020 +DEF plan-2 C12 0.020 +DEF plan-2 N11 0.020 +DEF plan-2 O12 0.020 +DEF plan-3 C13 0.020 +DEF plan-3 C14 0.020 +DEF plan-3 N12 0.020 +DEF plan-3 O13 0.020 +DEF plan-4 C14 0.020 +DEF plan-4 C15 0.020 +DEF plan-4 H12N 0.020 +DEF plan-4 N12 0.020 +DEF plan-5 C19 0.020 +DEF plan-5 C21 0.020 +DEF plan-5 N21 0.020 +DEF plan-5 O21 0.020 +DEF plan-6 C21 0.020 +DEF plan-6 C22 0.020 +DEF plan-6 N21 0.020 +DEF plan-6 O22 0.020 +DEF plan-7 C23 0.020 +DEF plan-7 C24 0.020 +DEF plan-7 N22 0.020 +DEF plan-7 O23 0.020 +DEF plan-8 C24 0.020 +DEF plan-8 C25 0.020 +DEF plan-8 H22N 0.020 +DEF plan-8 N22 0.020 +DEF plan-9 C29 0.020 +DEF plan-9 C31 0.020 +DEF plan-9 N31 0.020 +DEF plan-9 O31 0.020 +DEF plan-10 C31 0.020 +DEF plan-10 C32 0.020 +DEF plan-10 N31 0.020 +DEF plan-10 O32 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DEF acedrg 311 'dictionary generator' +DEF 'acedrg_database' 12 'data source' +DEF rdkit 2019.09.1 'Chemoinformatics tool' +DEF servalcat 0.4.95 'optimization tool' +DEF metalCoord 0.1.63 'metal coordination analysis' diff --git a/d/DEU.cif b/d/DEU.cif index 05266d652..615626631 100644 --- a/d/DEU.cif +++ b/d/DEU.cif @@ -7,83 +7,84 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DEU DEU 'CO(III)-(DEUTEROPORPHYRIN IX) ' NON-POLYMER 65 39 . +DEU DEU "CO(III)-(DEUTEROPORPHYRIN IX)" NON-POLYMER 64 38 . data_comp_DEU loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DEU O2A O OC -0.500 -5.951 3.328 -1.986 -DEU CGA C C 0.000 -5.598 2.682 -0.974 -DEU O1A O OC -0.500 -6.457 2.116 -0.263 -DEU CBA C CH2 0.000 -4.138 2.588 -0.612 -DEU HBA1 H H 0.000 -3.741 3.590 -0.439 -DEU HBA2 H H 0.000 -3.590 2.117 -1.431 -DEU CAA C CH2 0.000 -3.981 1.749 0.658 -DEU HAA1 H H 0.000 -4.379 0.747 0.483 -DEU HAA2 H H 0.000 -4.531 2.220 1.475 -DEU C2A C CR5 0.000 -2.522 1.655 1.021 -DEU C1A C CR5 0.000 -1.546 0.688 0.506 -DEU CHA C C1 0.000 -1.594 -0.645 0.064 -DEU HHA H H 0.000 -2.580 -1.077 0.090 -DEU C4D C CR5 0.000 -0.610 -1.516 -0.402 -DEU C3D C CR5 0.000 -0.506 -2.818 -0.911 -DEU CAD C CH2 0.000 -1.383 -3.986 -0.542 -DEU HAD1 H H 0.000 -1.461 -4.665 -1.394 -DEU HAD2 H H 0.000 -2.378 -3.623 -0.275 -DEU CBD C CH2 0.000 -0.771 -4.727 0.649 -DEU HBD1 H H 0.000 -0.693 -4.046 1.499 -DEU HBD2 H H 0.000 0.224 -5.087 0.380 -DEU CGD C C 0.000 -1.647 -5.896 1.018 -DEU O2D O OC -0.500 -1.328 -6.640 1.972 -DEU O1D O OC -0.500 -2.694 -6.122 0.371 -DEU C2D C CR5 0.000 0.547 -2.840 -1.818 -DEU CMD C CH3 0.000 1.041 -4.043 -2.581 -DEU HMD3 H H 0.000 0.235 -4.708 -2.753 -DEU HMD2 H H 0.000 1.445 -3.731 -3.509 -DEU HMD1 H H 0.000 1.791 -4.535 -2.018 -DEU ND N NT 0.000 0.616 -0.996 -0.711 -DEU C1D C CR5 0.000 1.063 -1.551 -1.892 -DEU CHD C C1 0.000 1.724 -0.762 -2.842 -DEU HHD H H 0.000 1.983 -1.201 -3.791 -DEU C4C C CR5 0.000 2.065 0.595 -2.600 -DEU C3C C CR5 0.000 2.757 1.615 -3.364 -DEU C2C C CR15 0.000 3.476 2.336 -2.433 -DEU H2C H H 0.000 4.133 3.175 -2.625 -DEU CMC C CH3 0.000 2.702 1.839 -4.853 -DEU HMC3 H H 0.000 3.047 0.972 -5.354 -DEU HMC2 H H 0.000 1.704 2.041 -5.143 -DEU HMC1 H H 0.000 3.317 2.662 -5.109 -DEU CO CO CO 3.000 1.080 0.553 0.042 -DEU NA N NT 1.000 -0.372 1.259 0.786 -DEU NB N NT 0.000 2.093 0.760 1.495 -DEU C1B C CR5 0.000 1.714 1.146 2.763 -DEU CHB C C1 0.000 0.476 1.763 2.976 -DEU HHB H H 0.000 0.246 2.136 3.960 -DEU C4A C CR5 0.000 -0.489 1.916 1.945 -DEU C3A C CR5 0.000 -1.834 2.457 1.909 -DEU CMA C CH3 0.000 -2.367 3.641 2.675 -DEU HMA3 H H 0.000 -2.272 3.461 3.714 -DEU HMA2 H H 0.000 -1.816 4.507 2.415 -DEU HMA1 H H 0.000 -3.388 3.787 2.434 -DEU NC N NT 1.000 2.012 1.107 -1.367 -DEU C1C C CR5 0.000 3.169 1.733 -1.126 -DEU CHC C C1 0.000 3.811 1.600 0.108 -DEU HHC H H 0.000 4.802 2.022 0.127 -DEU C4B C CR5 0.000 3.423 1.029 1.318 -DEU C3B C CR5 0.000 3.930 0.837 2.610 -DEU C2B C CR15 0.000 2.865 0.887 3.501 -DEU H2B H H 0.000 2.921 0.750 4.574 -DEU CMB C CH3 0.000 5.376 0.615 2.970 -DEU HMB3 H H 0.000 5.729 -0.260 2.489 -DEU HMB2 H H 0.000 5.950 1.447 2.655 -DEU HMB1 H H 0.000 5.465 0.501 4.019 +DEU CO CO CO CO 2.00 1.326 0.792 -0.099 +DEU CMB CMB C CH3 0 4.984 4.714 1.705 +DEU CMC CMC C CH3 0 5.247 -1.206 -3.629 +DEU CMA CMA C CH3 0 -2.599 3.012 3.277 +DEU CMD CMD C CH3 0 0.371 -3.754 -3.265 +DEU CAA CAA C CH2 0 -3.931 0.563 1.836 +DEU CBA CBA C CH2 0 -4.903 1.125 0.801 +DEU CGA CGA C C 0 -5.711 2.337 1.256 +DEU O1A O1A O O 0 -6.816 2.133 1.800 +DEU CAD CAD C CH2 0 -2.268 -3.218 -1.646 +DEU CBD CBD C CH2 0 -2.359 -4.305 -0.575 +DEU CGD CGD C C 0 -2.089 -5.726 -1.061 +DEU O1D O1D O O 0 -3.049 -6.377 -1.526 +DEU C2A C2A C CR5 0 -2.502 1.023 1.677 +DEU C3A C3A C CR5 0 -1.920 2.087 2.298 +DEU C4A C4A C CR5 0 -0.621 2.156 1.856 +DEU NA NA N NRD5 1 -0.374 1.147 0.960 +DEU C1A C1A C CR5 0 -1.545 0.456 0.856 +DEU CHB CHB C C1 0 0.352 3.080 2.227 +DEU C1B C1B C CR5 0 1.680 3.169 1.748 +DEU C2B C2B C CR15 0 2.582 4.114 2.192 +DEU C3B C3B C CR5 0 3.738 3.893 1.511 +DEU C4B C4B C CR5 0 3.522 2.824 0.663 +DEU NB NB N NRD5 -1 2.236 2.361 0.802 +DEU CHC CHC C C1 0 4.434 2.268 -0.218 +DEU C1C C1C C CR5 0 4.195 1.160 -1.068 +DEU C2C C2C C CR15 0 5.132 0.667 -1.947 +DEU C3C C3C C CR5 0 4.549 -0.387 -2.578 +DEU C4C C4C C CR5 0 3.265 -0.519 -2.074 +DEU NC NC N NRD5 1 3.031 0.444 -1.128 +DEU CHD CHD C C1 0 2.328 -1.472 -2.443 +DEU C1D C1D C CR5 0 1.031 -1.633 -1.956 +DEU C2D C2D C CR5 0 0.139 -2.621 -2.298 +DEU C3D C3D C CR5 0 -1.008 -2.388 -1.602 +DEU C4D C4D C CR5 0 -0.796 -1.259 -0.832 +DEU ND ND N NRD5 -1 0.463 -0.781 -1.045 +DEU CHA CHA C C1 0 -1.706 -0.660 0.037 +DEU O2D O2D O OC -1 -0.924 -6.166 -0.970 +DEU O2A O2A O OC -1 -5.228 3.472 1.058 +DEU HMB1 HMB1 H H 0 5.764 4.137 1.669 +DEU HMB2 HMB2 H H 0 4.951 5.157 2.568 +DEU HMB3 HMB3 H H 0 5.045 5.382 1.002 +DEU HMC1 HMC1 H H 0 5.024 -2.144 -3.514 +DEU HMC2 HMC2 H H 0 6.208 -1.092 -3.546 +DEU HMC3 HMC3 H H 0 4.963 -0.913 -4.510 +DEU HMA1 HMA1 H H 0 -1.939 3.493 3.799 +DEU HMA2 HMA2 H H 0 -3.156 2.501 3.885 +DEU HMA3 HMA3 H H 0 -3.150 3.649 2.794 +DEU HMD1 HMD1 H H 0 -0.141 -4.533 -2.997 +DEU HMD2 HMD2 H H 0 1.311 -3.994 -3.278 +DEU HMD3 HMD3 H H 0 0.097 -3.482 -4.156 +DEU HAA1 HAA1 H H 0 -3.961 -0.418 1.789 +DEU HAA2 HAA2 H H 0 -4.257 0.792 2.733 +DEU HBA1 HBA1 H H 0 -5.532 0.412 0.544 +DEU HBA2 HBA2 H H 0 -4.398 1.374 -0.008 +DEU HAD1 HAD1 H H 0 -3.048 -2.629 -1.556 +DEU HAD2 HAD2 H H 0 -2.355 -3.638 -2.529 +DEU HBD1 HBD1 H H 0 -3.261 -4.279 -0.180 +DEU HBD2 HBD2 H H 0 -1.719 -4.097 0.145 +DEU HHB HHB H H 0 0.131 3.739 2.871 +DEU H2B H2B H H 0 2.440 4.789 2.848 +DEU HHC HHC H H 0 5.300 2.647 -0.276 +DEU H2C H2C H H 0 6.016 0.988 -2.096 +DEU HHD HHD H H 0 2.606 -2.074 -3.118 +DEU HHA HHA H H 0 -2.555 -1.072 0.079 loop_ _chem_comp_tree.comp_id @@ -91,161 +92,231 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -DEU O2A n/a CGA START -DEU CGA O2A CBA . -DEU O1A CGA . . -DEU CBA CGA CAA . -DEU HBA1 CBA . . -DEU HBA2 CBA . . -DEU CAA CBA C2A . -DEU HAA1 CAA . . -DEU HAA2 CAA . . -DEU C2A CAA C1A . -DEU C1A C2A CHA . -DEU CHA C1A C4D . -DEU HHA CHA . . -DEU C4D CHA ND . -DEU C3D C4D C2D . -DEU CAD C3D CBD . -DEU HAD1 CAD . . -DEU HAD2 CAD . . -DEU CBD CAD CGD . -DEU HBD1 CBD . . -DEU HBD2 CBD . . -DEU CGD CBD O1D . -DEU O2D CGD . . -DEU O1D CGD . . -DEU C2D C3D CMD . -DEU CMD C2D HMD1 . -DEU HMD3 CMD . . -DEU HMD2 CMD . . -DEU HMD1 CMD . . -DEU ND C4D CO . -DEU C1D ND CHD . -DEU CHD C1D C4C . -DEU HHD CHD . . -DEU C4C CHD C3C . -DEU C3C C4C CMC . -DEU C2C C3C H2C . -DEU H2C C2C . . -DEU CMC C3C HMC1 . -DEU HMC3 CMC . . -DEU HMC2 CMC . . -DEU HMC1 CMC . . -DEU CO ND NC . -DEU NA CO . . -DEU NB CO C1B . -DEU C1B NB CHB . -DEU CHB C1B C4A . -DEU HHB CHB . . -DEU C4A CHB C3A . -DEU C3A C4A CMA . -DEU CMA C3A HMA1 . -DEU HMA3 CMA . . -DEU HMA2 CMA . . -DEU HMA1 CMA . . -DEU NC CO C1C . -DEU C1C NC CHC . -DEU CHC C1C C4B . -DEU HHC CHC . . -DEU C4B CHC C3B . -DEU C3B C4B CMB . -DEU C2B C3B H2B . -DEU H2B C2B . . -DEU CMB C3B HMB1 . -DEU HMB3 CMB . . -DEU HMB2 CMB . . -DEU HMB1 CMB . END -DEU C2A C3A . ADD -DEU C4A NA . ADD -DEU NA C1A . ADD -DEU C1B C2B . ADD -DEU C4B NB . ADD -DEU C1C C2C . ADD -DEU C4C NC . ADD -DEU C1D C2D . ADD +DEU O2A n/a CGA START +DEU CGA O2A CBA . +DEU O1A CGA . . +DEU CBA CGA CAA . +DEU HBA1 CBA . . +DEU HBA2 CBA . . +DEU CAA CBA C2A . +DEU HAA1 CAA . . +DEU HAA2 CAA . . +DEU C2A CAA C1A . +DEU C1A C2A CHA . +DEU CHA C1A C4D . +DEU HHA CHA . . +DEU C4D CHA ND . +DEU C3D C4D C2D . +DEU CAD C3D CBD . +DEU HAD1 CAD . . +DEU HAD2 CAD . . +DEU CBD CAD CGD . +DEU HBD1 CBD . . +DEU HBD2 CBD . . +DEU CGD CBD O1D . +DEU O2D CGD . . +DEU O1D CGD . . +DEU C2D C3D CMD . +DEU CMD C2D HMD1 . +DEU HMD3 CMD . . +DEU HMD2 CMD . . +DEU HMD1 CMD . . +DEU ND C4D CO . +DEU C1D ND CHD . +DEU CHD C1D C4C . +DEU HHD CHD . . +DEU C4C CHD C3C . +DEU C3C C4C CMC . +DEU C2C C3C H2C . +DEU H2C C2C . . +DEU CMC C3C HMC1 . +DEU HMC3 CMC . . +DEU HMC2 CMC . . +DEU HMC1 CMC . . +DEU CO ND NC . +DEU NA CO . . +DEU NB CO C1B . +DEU C1B NB CHB . +DEU CHB C1B C4A . +DEU HHB CHB . . +DEU C4A CHB C3A . +DEU C3A C4A CMA . +DEU CMA C3A HMA1 . +DEU HMA3 CMA . . +DEU HMA2 CMA . . +DEU HMA1 CMA . . +DEU NC CO C1C . +DEU C1C NC CHC . +DEU CHC C1C C4B . +DEU HHC CHC . . +DEU C4B CHC C3B . +DEU C3B C4B CMB . +DEU C2B C3B H2B . +DEU H2B C2B . . +DEU CMB C3B HMB1 . +DEU HMB3 CMB . . +DEU HMB2 CMB . . +DEU HMB1 CMB . END +DEU C2A C3A . ADD +DEU C4A NA . ADD +DEU NA C1A . ADD +DEU C1B C2B . ADD +DEU C4B NB . ADD +DEU C1C C2C . ADD +DEU C4C NC . ADD +DEU C1D C2D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DEU CMB C(C[5a]C[5a]2)(H)3 +DEU CMC C(C[5a]C[5a]2)(H)3 +DEU CMA C(C[5a]C[5a]2)(H)3 +DEU CMD C(C[5a]C[5a]2)(H)3 +DEU CAA C(C[5a]C[5a]2)(CCHH)(H)2 +DEU CBA C(CC[5a]HH)(COO)(H)2 +DEU CGA C(CCHH)(O)2 +DEU O1A O(CCO) +DEU CAD C(C[5a]C[5a]2)(CCHH)(H)2 +DEU CBD C(CC[5a]HH)(COO)(H)2 +DEU CGD C(CCHH)(O)2 +DEU O1D O(CCO) +DEU C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +DEU C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +DEU C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +DEU NA N[5a](C[5a]C[5a]C)2{2|C<4>} +DEU C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +DEU CHB C(C[5a]C[5a]N[5a])2(H) +DEU C1B C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +DEU C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>} +DEU C3B C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|C<3>} +DEU C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +DEU NB N[5a](C[5a]C[5a]C)2{1|C<4>,1|H<1>} +DEU CHC C(C[5a]C[5a]N[5a])2(H) +DEU C1C C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +DEU C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>} +DEU C3C C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|C<3>} +DEU C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +DEU NC N[5a](C[5a]C[5a]C)2{1|C<4>,1|H<1>} +DEU CHD C(C[5a]C[5a]N[5a])2(H) +DEU C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +DEU C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +DEU C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +DEU C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +DEU ND N[5a](C[5a]C[5a]C)2{2|C<4>} +DEU CHA C(C[5a]C[5a]N[5a])2(H) +DEU O2D O(CCO) +DEU O2A O(CCO) +DEU HMB1 H(CC[5a]HH) +DEU HMB2 H(CC[5a]HH) +DEU HMB3 H(CC[5a]HH) +DEU HMC1 H(CC[5a]HH) +DEU HMC2 H(CC[5a]HH) +DEU HMC3 H(CC[5a]HH) +DEU HMA1 H(CC[5a]HH) +DEU HMA2 H(CC[5a]HH) +DEU HMA3 H(CC[5a]HH) +DEU HMD1 H(CC[5a]HH) +DEU HMD2 H(CC[5a]HH) +DEU HMD3 H(CC[5a]HH) +DEU HAA1 H(CC[5a]CH) +DEU HAA2 H(CC[5a]CH) +DEU HBA1 H(CCCH) +DEU HBA2 H(CCCH) +DEU HAD1 H(CC[5a]CH) +DEU HAD2 H(CC[5a]CH) +DEU HBD1 H(CCCH) +DEU HBD2 H(CCCH) +DEU HHB H(CC[5a]2) +DEU H2B H(C[5a]C[5a]2) +DEU HHC H(CC[5a]2) +DEU H2C H(C[5a]C[5a]2) +DEU HHD H(CC[5a]2) +DEU HHA H(CC[5a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DEU CMB C3B single 1.506 0.020 1.506 0.020 -DEU HMB1 CMB single 1.089 0.010 0.989 0.005 -DEU HMB2 CMB single 1.089 0.010 0.989 0.005 -DEU HMB3 CMB single 1.089 0.010 0.989 0.005 -DEU CMC C3C single 1.506 0.020 1.506 0.020 -DEU HMC1 CMC single 1.089 0.010 0.989 0.005 -DEU HMC2 CMC single 1.089 0.010 0.989 0.005 -DEU HMC3 CMC single 1.089 0.010 0.989 0.005 -DEU CMA C3A single 1.506 0.020 1.506 0.020 -DEU HMA1 CMA single 1.089 0.010 0.989 0.005 -DEU HMA2 CMA single 1.089 0.010 0.989 0.005 -DEU HMA3 CMA single 1.089 0.010 0.989 0.005 -DEU CMD C2D single 1.506 0.020 1.506 0.020 -DEU HMD1 CMD single 1.089 0.010 0.989 0.005 -DEU HMD2 CMD single 1.089 0.010 0.989 0.005 -DEU HMD3 CMD single 1.089 0.010 0.989 0.005 -DEU CAA CBA single 1.524 0.020 1.524 0.020 -DEU C2A CAA single 1.510 0.020 1.510 0.020 -DEU HAA1 CAA single 1.089 0.010 0.989 0.005 -DEU HAA2 CAA single 1.089 0.010 0.989 0.005 -DEU CBA CGA single 1.510 0.020 1.510 0.020 -DEU HBA1 CBA single 1.089 0.010 0.989 0.005 -DEU HBA2 CBA single 1.089 0.010 0.989 0.005 -DEU O1A CGA deloc 1.250 0.020 1.250 0.020 -DEU CGA O2A deloc 1.250 0.020 1.250 0.020 -DEU CBD CAD single 1.524 0.020 1.524 0.020 -DEU CAD C3D single 1.510 0.020 1.510 0.020 -DEU HAD1 CAD single 1.089 0.010 0.989 0.005 -DEU HAD2 CAD single 1.089 0.010 0.989 0.005 -DEU CGD CBD single 1.510 0.020 1.510 0.020 -DEU HBD1 CBD single 1.089 0.010 0.989 0.005 -DEU HBD2 CBD single 1.089 0.010 0.989 0.005 -DEU O1D CGD deloc 1.250 0.020 1.250 0.020 -DEU O2D CGD deloc 1.250 0.020 1.250 0.020 -DEU C2A C3A double 1.490 0.020 1.490 0.020 -DEU C1A C2A single 1.490 0.020 1.490 0.020 -DEU C3A C4A single 1.490 0.020 1.490 0.020 -DEU C4A NA double 1.455 0.020 1.455 0.020 -DEU C4A CHB single 1.483 0.020 1.483 0.020 -DEU NA C1A single 1.455 0.020 1.455 0.020 -DEU NA CO single 1.900 0.020 1.900 0.020 -DEU CHA C1A double 1.483 0.020 1.483 0.020 -DEU CHB C1B double 1.483 0.020 1.483 0.020 -DEU HHB CHB single 1.082 0.013 0.975 0.010 -DEU C1B C2B single 1.387 0.020 1.387 0.020 -DEU C1B NB single 1.455 0.020 1.455 0.020 -DEU C2B C3B double 1.387 0.020 1.387 0.020 -DEU H2B C2B single 1.082 0.013 0.975 0.010 -DEU C3B C4B single 1.490 0.020 1.490 0.020 -DEU C4B NB single 1.455 0.020 1.455 0.020 -DEU C4B CHC double 1.483 0.020 1.483 0.020 -DEU NB CO single 1.900 0.020 1.900 0.020 -DEU CHC C1C single 1.483 0.020 1.483 0.020 -DEU HHC CHC single 1.082 0.013 0.975 0.010 -DEU C1C C2C single 1.387 0.020 1.387 0.020 -DEU C1C NC double 1.455 0.020 1.455 0.020 -DEU C2C C3C double 1.387 0.020 1.387 0.020 -DEU H2C C2C single 1.082 0.013 0.975 0.010 -DEU C3C C4C single 1.490 0.020 1.490 0.020 -DEU C4C NC single 1.455 0.020 1.455 0.020 -DEU C4C CHD double 1.483 0.020 1.483 0.020 -DEU NC CO single 1.900 0.020 1.900 0.020 -DEU CHD C1D single 1.483 0.020 1.483 0.020 -DEU HHD CHD single 1.082 0.013 0.975 0.010 -DEU C1D C2D double 1.490 0.020 1.490 0.020 -DEU C1D ND single 1.455 0.020 1.455 0.020 -DEU C2D C3D single 1.490 0.020 1.490 0.020 -DEU C3D C4D double 1.490 0.020 1.490 0.020 -DEU ND C4D single 1.455 0.020 1.455 0.020 -DEU C4D CHA single 1.483 0.020 1.483 0.020 -DEU CO ND single 1.900 0.020 1.900 0.020 -DEU HHA CHA single 1.082 0.013 0.975 0.010 +DEU NA CO SINGLE n 1.95 0.03 1.95 0.03 +DEU NB CO SINGLE n 1.95 0.03 1.95 0.03 +DEU NC CO SINGLE n 1.95 0.03 1.95 0.03 +DEU ND CO SINGLE n 1.95 0.03 1.95 0.03 +DEU CMB C3B SINGLE n 1.503 0.0100 1.503 0.0100 +DEU CMC C3C SINGLE n 1.503 0.0100 1.503 0.0100 +DEU CMA C3A SINGLE n 1.501 0.0106 1.501 0.0106 +DEU CMD C2D SINGLE n 1.501 0.0106 1.501 0.0106 +DEU CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +DEU CAA C2A SINGLE n 1.502 0.0100 1.502 0.0100 +DEU CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +DEU CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +DEU CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +DEU CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +DEU CAD C3D SINGLE n 1.502 0.0100 1.502 0.0100 +DEU CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +DEU CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +DEU CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +DEU C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +DEU C2A C1A SINGLE y 1.374 0.0147 1.374 0.0147 +DEU C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +DEU C4A NA DOUBLE y 1.350 0.0200 1.350 0.0200 +DEU C4A CHB SINGLE n 1.393 0.0200 1.393 0.0200 +DEU NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +DEU C1A CHA DOUBLE n 1.393 0.0200 1.393 0.0200 +DEU CHB C1B DOUBLE n 1.434 0.0200 1.434 0.0200 +DEU C1B C2B SINGLE y 1.389 0.0200 1.389 0.0200 +DEU C1B NB SINGLE y 1.353 0.0200 1.353 0.0200 +DEU C2B C3B DOUBLE y 1.366 0.0100 1.366 0.0100 +DEU C3B C4B SINGLE y 1.374 0.0200 1.374 0.0200 +DEU C4B NB SINGLE y 1.350 0.0200 1.350 0.0200 +DEU C4B CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +DEU CHC C1C SINGLE n 1.434 0.0200 1.434 0.0200 +DEU C1C C2C SINGLE y 1.389 0.0200 1.389 0.0200 +DEU C1C NC DOUBLE y 1.353 0.0200 1.353 0.0200 +DEU C2C C3C DOUBLE y 1.366 0.0100 1.366 0.0100 +DEU C3C C4C SINGLE y 1.374 0.0200 1.374 0.0200 +DEU C4C NC SINGLE y 1.350 0.0200 1.350 0.0200 +DEU C4C CHD DOUBLE n 1.393 0.0200 1.393 0.0200 +DEU CHD C1D SINGLE n 1.393 0.0200 1.393 0.0200 +DEU C1D C2D DOUBLE y 1.361 0.0165 1.361 0.0165 +DEU C1D ND SINGLE y 1.350 0.0200 1.350 0.0200 +DEU C2D C3D SINGLE y 1.361 0.0149 1.361 0.0149 +DEU C3D C4D DOUBLE y 1.374 0.0147 1.374 0.0147 +DEU C4D ND SINGLE y 1.350 0.0200 1.350 0.0200 +DEU C4D CHA SINGLE n 1.393 0.0200 1.393 0.0200 +DEU CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +DEU CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +DEU CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +DEU CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +DEU CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +DEU CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +DEU CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +DEU CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +DEU CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +DEU CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +DEU CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +DEU CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +DEU CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +DEU CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +DEU CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +DEU CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +DEU CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +DEU CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +DEU CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +DEU CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 +DEU CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +DEU C2B H2B SINGLE n 1.085 0.0150 0.952 0.0200 +DEU CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +DEU C2C H2C SINGLE n 1.085 0.0150 0.952 0.0200 +DEU CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +DEU CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 loop_ _chem_comp_angle.comp_id @@ -254,138 +325,138 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DEU O2A CGA O1A 123.000 3.000 -DEU O2A CGA CBA 118.500 3.000 -DEU O1A CGA CBA 118.500 3.000 -DEU CGA CBA HBA1 109.470 3.000 -DEU CGA CBA HBA2 109.470 3.000 -DEU CGA CBA CAA 109.470 3.000 -DEU HBA1 CBA HBA2 107.900 3.000 -DEU HBA1 CBA CAA 109.470 3.000 -DEU HBA2 CBA CAA 109.470 3.000 -DEU CBA CAA HAA1 109.470 3.000 -DEU CBA CAA HAA2 109.470 3.000 -DEU CBA CAA C2A 109.470 3.000 -DEU HAA1 CAA HAA2 107.900 3.000 -DEU HAA1 CAA C2A 109.470 3.000 -DEU HAA2 CAA C2A 109.470 3.000 -DEU CAA C2A C1A 126.000 3.000 -DEU CAA C2A C3A 126.000 3.000 -DEU C1A C2A C3A 108.000 3.000 -DEU C2A C1A CHA 117.000 3.000 -DEU C2A C1A NA 108.000 3.000 -DEU CHA C1A NA 108.000 3.000 -DEU C1A CHA HHA 120.000 3.000 -DEU C1A CHA C4D 120.000 3.000 -DEU HHA CHA C4D 120.000 3.000 -DEU CHA C4D C3D 117.000 3.000 -DEU CHA C4D ND 108.000 3.000 -DEU C3D C4D ND 108.000 3.000 -DEU C4D C3D CAD 126.000 3.000 -DEU C4D C3D C2D 108.000 3.000 -DEU CAD C3D C2D 126.000 3.000 -DEU C3D CAD HAD1 109.470 3.000 -DEU C3D CAD HAD2 109.470 3.000 -DEU C3D CAD CBD 109.470 3.000 -DEU HAD1 CAD HAD2 107.900 3.000 -DEU HAD1 CAD CBD 109.470 3.000 -DEU HAD2 CAD CBD 109.470 3.000 -DEU CAD CBD HBD1 109.470 3.000 -DEU CAD CBD HBD2 109.470 3.000 -DEU CAD CBD CGD 109.470 3.000 -DEU HBD1 CBD HBD2 107.900 3.000 -DEU HBD1 CBD CGD 109.470 3.000 -DEU HBD2 CBD CGD 109.470 3.000 -DEU CBD CGD O2D 118.500 3.000 -DEU CBD CGD O1D 118.500 3.000 -DEU O2D CGD O1D 123.000 3.000 -DEU C3D C2D CMD 126.000 3.000 -DEU C3D C2D C1D 108.000 3.000 -DEU CMD C2D C1D 126.000 3.000 -DEU C2D CMD HMD3 109.470 3.000 -DEU C2D CMD HMD2 109.470 3.000 -DEU C2D CMD HMD1 109.470 3.000 -DEU HMD3 CMD HMD2 109.470 3.000 -DEU HMD3 CMD HMD1 109.470 3.000 -DEU HMD2 CMD HMD1 109.470 3.000 -DEU C4D ND C1D 109.500 3.000 -DEU C4D ND CO 109.500 3.000 -DEU C1D ND CO 109.500 3.000 -DEU ND C1D CHD 108.000 3.000 -DEU ND C1D C2D 108.000 3.000 -DEU CHD C1D C2D 117.000 3.000 -DEU C1D CHD HHD 120.000 3.000 -DEU C1D CHD C4C 120.000 3.000 -DEU HHD CHD C4C 120.000 3.000 -DEU CHD C4C C3C 117.000 3.000 -DEU CHD C4C NC 108.000 3.000 -DEU C3C C4C NC 108.000 3.000 -DEU C4C C3C C2C 108.000 3.000 -DEU C4C C3C CMC 126.000 3.000 -DEU C2C C3C CMC 108.000 3.000 -DEU C3C C2C H2C 126.000 3.000 -DEU C3C C2C C1C 108.000 3.000 -DEU H2C C2C C1C 126.000 3.000 -DEU C3C CMC HMC3 109.470 3.000 -DEU C3C CMC HMC2 109.470 3.000 -DEU C3C CMC HMC1 109.470 3.000 -DEU HMC3 CMC HMC2 109.470 3.000 -DEU HMC3 CMC HMC1 109.470 3.000 -DEU HMC2 CMC HMC1 109.470 3.000 -DEU ND CO NA 90.000 3.000 -DEU ND CO NB 90.000 3.000 -DEU ND CO NC 90.000 3.000 -DEU NA CO NB 90.000 3.000 -DEU NA CO NC 90.000 3.000 -DEU NB CO NC 90.000 3.000 -DEU CO NA C4A 109.500 3.000 -DEU CO NA C1A 109.500 3.000 -DEU C4A NA C1A 109.500 3.000 -DEU CO NB C1B 109.500 3.000 -DEU CO NB C4B 109.500 3.000 -DEU C1B NB C4B 109.500 3.000 -DEU NB C1B CHB 108.000 3.000 -DEU NB C1B C2B 108.000 3.000 -DEU CHB C1B C2B 108.000 3.000 -DEU C1B CHB HHB 120.000 3.000 -DEU C1B CHB C4A 120.000 3.000 -DEU HHB CHB C4A 120.000 3.000 -DEU CHB C4A C3A 117.000 3.000 -DEU CHB C4A NA 108.000 3.000 -DEU C3A C4A NA 108.000 3.000 -DEU C4A C3A CMA 126.000 3.000 -DEU C4A C3A C2A 108.000 3.000 -DEU CMA C3A C2A 126.000 3.000 -DEU C3A CMA HMA3 109.470 3.000 -DEU C3A CMA HMA2 109.470 3.000 -DEU C3A CMA HMA1 109.470 3.000 -DEU HMA3 CMA HMA2 109.470 3.000 -DEU HMA3 CMA HMA1 109.470 3.000 -DEU HMA2 CMA HMA1 109.470 3.000 -DEU CO NC C1C 109.500 3.000 -DEU CO NC C4C 109.500 3.000 -DEU C1C NC C4C 109.500 3.000 -DEU NC C1C CHC 108.000 3.000 -DEU NC C1C C2C 108.000 3.000 -DEU CHC C1C C2C 108.000 3.000 -DEU C1C CHC HHC 120.000 3.000 -DEU C1C CHC C4B 120.000 3.000 -DEU HHC CHC C4B 120.000 3.000 -DEU CHC C4B C3B 117.000 3.000 -DEU CHC C4B NB 108.000 3.000 -DEU C3B C4B NB 108.000 3.000 -DEU C4B C3B C2B 108.000 3.000 -DEU C4B C3B CMB 126.000 3.000 -DEU C2B C3B CMB 108.000 3.000 -DEU C3B C2B H2B 126.000 3.000 -DEU C3B C2B C1B 108.000 3.000 -DEU H2B C2B C1B 126.000 3.000 -DEU C3B CMB HMB3 109.470 3.000 -DEU C3B CMB HMB2 109.470 3.000 -DEU C3B CMB HMB1 109.470 3.000 -DEU HMB3 CMB HMB2 109.470 3.000 -DEU HMB3 CMB HMB1 109.470 3.000 -DEU HMB2 CMB HMB1 109.470 3.000 +DEU CO NA C4A 127.3755 5.0 +DEU CO NA C1A 127.3755 5.0 +DEU CO NB C1B 127.1845 5.0 +DEU CO NB C4B 127.1845 5.0 +DEU CO NC C1C 127.1845 5.0 +DEU CO NC C4C 127.1845 5.0 +DEU CO ND C1D 127.3755 5.0 +DEU CO ND C4D 127.3755 5.0 +DEU C3B CMB HMB1 109.464 1.50 +DEU C3B CMB HMB2 109.464 1.50 +DEU C3B CMB HMB3 109.464 1.50 +DEU HMB1 CMB HMB2 109.322 1.87 +DEU HMB1 CMB HMB3 109.322 1.87 +DEU HMB2 CMB HMB3 109.322 1.87 +DEU C3C CMC HMC1 109.464 1.50 +DEU C3C CMC HMC2 109.464 1.50 +DEU C3C CMC HMC3 109.464 1.50 +DEU HMC1 CMC HMC2 109.322 1.87 +DEU HMC1 CMC HMC3 109.322 1.87 +DEU HMC2 CMC HMC3 109.322 1.87 +DEU C3A CMA HMA1 109.572 1.50 +DEU C3A CMA HMA2 109.572 1.50 +DEU C3A CMA HMA3 109.572 1.50 +DEU HMA1 CMA HMA2 109.322 1.87 +DEU HMA1 CMA HMA3 109.322 1.87 +DEU HMA2 CMA HMA3 109.322 1.87 +DEU C2D CMD HMD1 109.572 1.50 +DEU C2D CMD HMD2 109.572 1.50 +DEU C2D CMD HMD3 109.572 1.50 +DEU HMD1 CMD HMD2 109.322 1.87 +DEU HMD1 CMD HMD3 109.322 1.87 +DEU HMD2 CMD HMD3 109.322 1.87 +DEU CBA CAA C2A 113.932 3.00 +DEU CBA CAA HAA1 108.631 1.50 +DEU CBA CAA HAA2 108.631 1.50 +DEU C2A CAA HAA1 109.001 1.50 +DEU C2A CAA HAA2 109.001 1.50 +DEU HAA1 CAA HAA2 107.419 2.31 +DEU CAA CBA CGA 114.716 3.00 +DEU CAA CBA HBA1 108.790 1.50 +DEU CAA CBA HBA2 108.790 1.50 +DEU CGA CBA HBA1 108.586 1.50 +DEU CGA CBA HBA2 108.586 1.50 +DEU HBA1 CBA HBA2 107.505 1.50 +DEU CBA CGA O1A 117.968 3.00 +DEU CBA CGA O2A 117.968 3.00 +DEU O1A CGA O2A 124.063 1.82 +DEU CBD CAD C3D 113.932 3.00 +DEU CBD CAD HAD1 108.631 1.50 +DEU CBD CAD HAD2 108.631 1.50 +DEU C3D CAD HAD1 109.001 1.50 +DEU C3D CAD HAD2 109.001 1.50 +DEU HAD1 CAD HAD2 107.419 2.31 +DEU CAD CBD CGD 114.716 3.00 +DEU CAD CBD HBD1 108.790 1.50 +DEU CAD CBD HBD2 108.790 1.50 +DEU CGD CBD HBD1 108.586 1.50 +DEU CGD CBD HBD2 108.586 1.50 +DEU HBD1 CBD HBD2 107.505 1.50 +DEU CBD CGD O1D 117.968 3.00 +DEU CBD CGD O2D 117.968 3.00 +DEU O1D CGD O2D 124.063 1.82 +DEU CAA C2A C3A 125.990 1.50 +DEU CAA C2A C1A 125.377 3.00 +DEU C3A C2A C1A 108.632 3.00 +DEU CMA C3A C2A 124.744 3.00 +DEU CMA C3A C4A 126.624 1.50 +DEU C2A C3A C4A 108.632 3.00 +DEU C3A C4A NA 108.743 1.50 +DEU C3A C4A CHB 128.506 3.00 +DEU NA C4A CHB 122.751 3.00 +DEU C4A NA C1A 105.249 3.00 +DEU C2A C1A NA 108.743 1.50 +DEU C2A C1A CHA 128.506 3.00 +DEU NA C1A CHA 122.751 3.00 +DEU C4A CHB C1B 124.237 3.00 +DEU C4A CHB HHB 117.882 3.00 +DEU C1B CHB HHB 117.882 3.00 +DEU CHB C1B C2B 128.453 3.00 +DEU CHB C1B NB 122.264 3.00 +DEU C2B C1B NB 109.282 2.03 +DEU C1B C2B C3B 107.359 3.00 +DEU C1B C2B H2B 127.148 1.50 +DEU C3B C2B H2B 125.493 1.50 +DEU CMB C3B C2B 123.836 3.00 +DEU CMB C3B C4B 127.562 1.50 +DEU C2B C3B C4B 108.602 3.00 +DEU C3B C4B NB 109.126 1.50 +DEU C3B C4B CHC 128.314 3.00 +DEU NB C4B CHC 122.560 3.00 +DEU C1B NB C4B 105.631 3.00 +DEU C4B CHC C1C 124.237 3.00 +DEU C4B CHC HHC 117.882 3.00 +DEU C1C CHC HHC 117.882 3.00 +DEU CHC C1C C2C 128.453 3.00 +DEU CHC C1C NC 122.264 3.00 +DEU C2C C1C NC 109.282 2.03 +DEU C1C C2C C3C 107.359 3.00 +DEU C1C C2C H2C 127.148 1.50 +DEU C3C C2C H2C 125.493 1.50 +DEU CMC C3C C2C 123.836 3.00 +DEU CMC C3C C4C 127.562 1.50 +DEU C2C C3C C4C 108.602 3.00 +DEU C3C C4C NC 109.126 1.50 +DEU C3C C4C CHD 128.314 3.00 +DEU NC C4C CHD 122.560 3.00 +DEU C1C NC C4C 105.631 3.00 +DEU C4C CHD C1D 124.237 3.00 +DEU C4C CHD HHD 117.882 3.00 +DEU C1D CHD HHD 117.882 3.00 +DEU CHD C1D C2D 128.506 3.00 +DEU CHD C1D ND 122.751 3.00 +DEU C2D C1D ND 108.743 1.50 +DEU CMD C2D C1D 126.624 1.50 +DEU CMD C2D C3D 124.744 3.00 +DEU C1D C2D C3D 108.632 3.00 +DEU CAD C3D C2D 125.990 1.50 +DEU CAD C3D C4D 125.377 3.00 +DEU C2D C3D C4D 108.632 3.00 +DEU C3D C4D ND 108.743 1.50 +DEU C3D C4D CHA 128.506 3.00 +DEU ND C4D CHA 122.751 3.00 +DEU C1D ND C4D 105.249 3.00 +DEU C1A CHA C4D 124.237 3.00 +DEU C1A CHA HHA 117.882 3.00 +DEU C4D CHA HHA 117.882 3.00 +DEU NA CO NC 180.0 8.2 +DEU NA CO ND 90.11 5.31 +DEU NA CO NB 90.11 5.31 +DEU NC CO ND 90.11 5.31 +DEU NC CO NB 90.11 5.31 +DEU ND CO NB 180.0 8.2 loop_ _chem_comp_tor.comp_id @@ -397,132 +468,160 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DEU var_1 O2A CGA CBA CAA 179.973 20.000 3 -DEU var_2 CGA CBA CAA C2A -179.974 20.000 3 -DEU var_3 CBA CAA C2A C1A -85.272 20.000 2 -DEU CONST_1 CAA C2A C3A C4A 180.000 0.000 0 -DEU CONST_2 CAA C2A C1A CHA 0.000 0.000 0 -DEU var_4 C2A C1A CHA C4D -179.065 20.000 1 -DEU var_5 C1A CHA C4D ND -12.112 20.000 1 -DEU CONST_3 CHA C4D C3D C2D 180.000 0.000 0 -DEU var_6 C4D C3D CAD CBD -90.066 20.000 2 -DEU var_7 C3D CAD CBD CGD -179.956 20.000 3 -DEU var_8 CAD CBD CGD O1D -0.041 20.000 3 -DEU CONST_4 C4D C3D C2D CMD 180.000 0.000 0 -DEU var_9 C3D C2D CMD HMD1 -89.944 20.000 1 -DEU var_10 CHA C4D ND CO 22.462 20.000 1 -DEU CONST_5 C4D ND C1D CHD 139.983 0.000 0 -DEU CONST_6 ND C1D C2D C3D 0.000 0.000 0 -DEU var_11 ND C1D CHD C4C 5.421 20.000 1 -DEU var_12 C1D CHD C4C C3C 178.330 20.000 1 -DEU var_13 CHD C4C NC CO -22.475 20.000 1 -DEU CONST_7 CHD C4C C3C CMC 0.000 0.000 0 -DEU CONST_8 C4C C3C C2C C1C 0.000 0.000 0 -DEU var_14 C4C C3C CMC HMC1 -179.985 20.000 1 -DEU var_15 C4D ND CO NC -146.378 20.000 1 -DEU var_16 ND CO NA C4A 141.095 20.000 1 -DEU CONST_9 CO NA C1A C2A 0.000 0.000 0 -DEU var_17 ND CO NB C1B -107.520 20.000 1 -DEU var_18 CO NB C1B CHB -16.648 20.000 1 -DEU CONST_10 NB C1B C2B C3B 0.000 0.000 0 -DEU var_19 NB C1B CHB C4A 5.654 20.000 1 -DEU var_20 C1B CHB C4A C3A 177.299 20.000 1 -DEU var_21 CHB C4A NA CO -21.528 20.000 1 -DEU CONST_11 CHB C4A C3A CMA 0.000 0.000 0 -DEU var_22 C4A C3A CMA HMA1 179.984 20.000 1 -DEU var_23 ND CO NC C1C -139.478 20.000 1 -DEU var_24 CO NC C1C CHC 19.024 20.000 1 -DEU CONST_12 NC C1C C2C C3C 0.000 0.000 0 -DEU var_25 NC C1C CHC C4B -9.023 20.000 1 -DEU var_26 C1C CHC C4B C3B -178.970 20.000 1 -DEU var_27 CHC C4B NB CO 23.099 20.000 1 -DEU CONST_13 CHC C4B C3B CMB 0.000 0.000 0 -DEU CONST_14 C4B C3B C2B C1B 0.000 0.000 0 -DEU var_28 C4B C3B CMB HMB1 179.965 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -DEU chir_01 NA C4A C1A CO positiv -DEU chir_02 NB C1B C4B CO positiv -DEU chir_03 NC C1C C4C CO negativ -DEU chir_04 ND C1D C4D CO positiv +DEU sp2_sp3_1 C2B C3B CMB HMB1 150.000 20.0 6 +DEU const_0 CAA C2A C3A CMA 0.000 0.0 1 +DEU const_1 CHA C1A C2A CAA 0.000 0.0 1 +DEU const_2 CMA C3A C4A CHB 0.000 0.0 1 +DEU const_3 CHB C4A NA C1A 180.000 0.0 1 +DEU sp2_sp2_1 C3A C4A CHB C1B 180.000 5.0 2 +DEU const_4 CHA C1A NA C4A 180.000 0.0 1 +DEU sp2_sp2_2 C2A C1A CHA C4D 180.000 5.0 2 +DEU sp2_sp2_3 C2B C1B CHB C4A 180.000 5.0 2 +DEU const_5 CHB C1B C2B C3B 180.000 0.0 1 +DEU const_6 CHB C1B NB C4B 180.000 0.0 1 +DEU const_7 C1B C2B C3B CMB 180.000 0.0 1 +DEU sp2_sp3_2 C2C C3C CMC HMC1 150.000 20.0 6 +DEU const_8 CMB C3B C4B CHC 0.000 0.0 1 +DEU const_9 CHC C4B NB C1B 180.000 0.0 1 +DEU sp2_sp2_4 C3B C4B CHC C1C 180.000 5.0 2 +DEU sp2_sp2_5 C2C C1C CHC C4B 180.000 5.0 2 +DEU const_10 CHC C1C C2C C3C 180.000 0.0 1 +DEU const_11 CHC C1C NC C4C 180.000 0.0 1 +DEU const_12 C1C C2C C3C CMC 180.000 0.0 1 +DEU const_13 CMC C3C C4C CHD 0.000 0.0 1 +DEU const_14 CHD C4C NC C1C 180.000 0.0 1 +DEU sp2_sp2_6 C3C C4C CHD C1D 180.000 5.0 2 +DEU sp2_sp2_7 C2D C1D CHD C4C 180.000 5.0 2 +DEU sp2_sp3_3 C2A C3A CMA HMA1 150.000 20.0 6 +DEU const_15 CHD C1D C2D CMD 0.000 0.0 1 +DEU const_16 CHD C1D ND C4D 180.000 0.0 1 +DEU const_17 CMD C2D C3D CAD 0.000 0.0 1 +DEU const_18 CAD C3D C4D CHA 0.000 0.0 1 +DEU const_19 CHA C4D ND C1D 180.000 0.0 1 +DEU sp2_sp2_8 C3D C4D CHA C1A 180.000 5.0 2 +DEU sp2_sp3_4 C1D C2D CMD HMD1 150.000 20.0 6 +DEU sp2_sp3_5 C3A C2A CAA CBA -90.000 20.0 6 +DEU sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +DEU sp2_sp3_6 O1A CGA CBA CAA 120.000 20.0 6 +DEU sp2_sp3_7 C2D C3D CAD CBD -90.000 20.0 6 +DEU sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +DEU sp2_sp3_8 O1D CGD CBD CAD 120.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DEU plan-1 CGA 0.020 -DEU plan-1 CBA 0.020 -DEU plan-1 O1A 0.020 -DEU plan-1 O2A 0.020 -DEU plan-2 CGD 0.020 -DEU plan-2 CBD 0.020 -DEU plan-2 O1D 0.020 -DEU plan-2 O2D 0.020 -DEU plan-3 C2A 0.020 -DEU plan-3 CAA 0.020 -DEU plan-3 C3A 0.020 -DEU plan-3 C1A 0.020 -DEU plan-3 C4A 0.020 -DEU plan-3 NA 0.020 -DEU plan-3 CMA 0.020 -DEU plan-3 CHB 0.020 -DEU plan-3 CHA 0.020 -DEU plan-3 HHB 0.020 -DEU plan-3 HHA 0.020 -DEU plan-4 CHB 0.020 -DEU plan-4 C4A 0.020 -DEU plan-4 C1B 0.020 -DEU plan-4 HHB 0.020 -DEU plan-5 C1B 0.020 -DEU plan-5 CHB 0.020 -DEU plan-5 C2B 0.020 -DEU plan-5 NB 0.020 -DEU plan-5 C3B 0.020 -DEU plan-5 C4B 0.020 -DEU plan-5 H2B 0.020 -DEU plan-5 CMB 0.020 -DEU plan-5 CHC 0.020 -DEU plan-5 HHB 0.020 -DEU plan-5 HHC 0.020 -DEU plan-6 CHC 0.020 -DEU plan-6 C4B 0.020 -DEU plan-6 C1C 0.020 -DEU plan-6 HHC 0.020 -DEU plan-7 C1C 0.020 -DEU plan-7 CHC 0.020 -DEU plan-7 C2C 0.020 -DEU plan-7 NC 0.020 -DEU plan-7 C3C 0.020 -DEU plan-7 C4C 0.020 -DEU plan-7 H2C 0.020 -DEU plan-7 CMC 0.020 -DEU plan-7 CHD 0.020 -DEU plan-7 HHC 0.020 -DEU plan-7 HHD 0.020 -DEU plan-8 CHD 0.020 -DEU plan-8 C4C 0.020 -DEU plan-8 C1D 0.020 -DEU plan-8 HHD 0.020 -DEU plan-9 C1D 0.020 -DEU plan-9 CHD 0.020 -DEU plan-9 C2D 0.020 -DEU plan-9 ND 0.020 -DEU plan-9 C3D 0.020 -DEU plan-9 C4D 0.020 -DEU plan-9 CMD 0.020 -DEU plan-9 CAD 0.020 -DEU plan-9 CHA 0.020 -DEU plan-9 HHD 0.020 -DEU plan-9 HHA 0.020 -DEU plan-10 CHA 0.020 +DEU plan-11 CO 0.060 +DEU plan-11 NA 0.060 +DEU plan-11 C4A 0.060 +DEU plan-11 C1A 0.060 +DEU plan-12 CO 0.060 +DEU plan-12 NB 0.060 +DEU plan-12 C1B 0.060 +DEU plan-12 C4B 0.060 +DEU plan-13 CO 0.060 +DEU plan-13 NC 0.060 +DEU plan-13 C1C 0.060 +DEU plan-13 C4C 0.060 +DEU plan-14 CO 0.060 +DEU plan-14 ND 0.060 +DEU plan-14 C1D 0.060 +DEU plan-14 C4D 0.060 +DEU plan-1 C1A 0.020 +DEU plan-1 C2A 0.020 +DEU plan-1 C3A 0.020 +DEU plan-1 C4A 0.020 +DEU plan-1 CAA 0.020 +DEU plan-1 CHA 0.020 +DEU plan-1 CHB 0.020 +DEU plan-1 CMA 0.020 +DEU plan-1 NA 0.020 +DEU plan-2 C1B 0.020 +DEU plan-2 C2B 0.020 +DEU plan-2 C3B 0.020 +DEU plan-2 C4B 0.020 +DEU plan-2 CHB 0.020 +DEU plan-2 CHC 0.020 +DEU plan-2 CMB 0.020 +DEU plan-2 H2B 0.020 +DEU plan-2 NB 0.020 +DEU plan-3 C1C 0.020 +DEU plan-3 C2C 0.020 +DEU plan-3 C3C 0.020 +DEU plan-3 C4C 0.020 +DEU plan-3 CHC 0.020 +DEU plan-3 CHD 0.020 +DEU plan-3 CMC 0.020 +DEU plan-3 H2C 0.020 +DEU plan-3 NC 0.020 +DEU plan-4 C1D 0.020 +DEU plan-4 C2D 0.020 +DEU plan-4 C3D 0.020 +DEU plan-4 C4D 0.020 +DEU plan-4 CAD 0.020 +DEU plan-4 CHA 0.020 +DEU plan-4 CHD 0.020 +DEU plan-4 CMD 0.020 +DEU plan-4 ND 0.020 +DEU plan-5 CBA 0.020 +DEU plan-5 CGA 0.020 +DEU plan-5 O1A 0.020 +DEU plan-5 O2A 0.020 +DEU plan-6 CBD 0.020 +DEU plan-6 CGD 0.020 +DEU plan-6 O1D 0.020 +DEU plan-6 O2D 0.020 +DEU plan-7 C1B 0.020 +DEU plan-7 C4A 0.020 +DEU plan-7 CHB 0.020 +DEU plan-7 HHB 0.020 +DEU plan-8 C1C 0.020 +DEU plan-8 C4B 0.020 +DEU plan-8 CHC 0.020 +DEU plan-8 HHC 0.020 +DEU plan-9 C1D 0.020 +DEU plan-9 C4C 0.020 +DEU plan-9 CHD 0.020 +DEU plan-9 HHD 0.020 DEU plan-10 C1A 0.020 DEU plan-10 C4D 0.020 +DEU plan-10 CHA 0.020 DEU plan-10 HHA 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DEU ring-1 C2A YES +DEU ring-1 C3A YES +DEU ring-1 C4A YES +DEU ring-1 NA YES +DEU ring-1 C1A YES +DEU ring-2 C1B YES +DEU ring-2 C2B YES +DEU ring-2 C3B YES +DEU ring-2 C4B YES +DEU ring-2 NB YES +DEU ring-3 C1C YES +DEU ring-3 C2C YES +DEU ring-3 C3C YES +DEU ring-3 C4C YES +DEU ring-3 NC YES +DEU ring-4 C1D YES +DEU ring-4 C2D YES +DEU ring-4 C3D YES +DEU ring-4 C4D YES +DEU ring-4 ND YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DEU acedrg 311 'dictionary generator' +DEU 'acedrg_database' 12 'data source' +DEU rdkit 2019.09.1 'Chemoinformatics tool' +DEU servalcat 0.4.93 'optimization tool' +DEU metalCoord 0.1.63 'metal coordination analysis' diff --git a/d/DHE.cif b/d/DHE.cif index 6ecc4db8f..f61f907ef 100644 --- a/d/DHE.cif +++ b/d/DHE.cif @@ -7,95 +7,96 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DHE DHE 'HEME D ' NON-POLYMER 77 49 . +DHE DHE "HEME D" NON-POLYMER 76 48 . data_comp_DHE loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DHE O2D O OC -0.500 0.967 1.367 22.151 -DHE CGD C C 0.000 0.333 2.255 21.543 -DHE O1D O OC -0.500 -0.666 2.019 20.83 -DHE CBD C CH2 0.000 0.805 3.682 21.663 -DHE HBD1 H H 0.000 0.898 3.931 22.615 -DHE HBD2 H H 0.000 0.147 4.286 21.239 -DHE CAD C CH2 0.000 2.143 3.815 20.955 -DHE HAD1 H H 0.000 2.878 3.562 21.566 -DHE HAD2 H H 0.000 2.277 4.748 20.656 -DHE C3D C CR5 0.000 2.118 2.893 19.77 -DHE C2D C CR5 0.000 2.871 1.66 19.553 -DHE CMD C CH3 0.000 3.878 1.011 20.455 -DHE HMD3 H H 0.000 3.461 0.23 20.895 -DHE HMD2 H H 0.000 4.655 0.716 19.92 -DHE HMD1 H H 0.000 4.169 1.663 21.14 -DHE C1D C CR5 0.000 2.393 1.22 18.223 -DHE CHD C C1 0.000 2.929 -0.009 17.625 -DHE HHD H H 0.000 3.594 -0.508 18.135 -DHE C4D C CR5 0.000 1.3 2.997 18.544 -DHE CHA C C1 0.000 0.378 4.119 18.362 -DHE HHA H H 0.000 0.319 4.783 19.073 -DHE ND N NR5 0.000 1.468 2.014 17.635 -DHE FE FE FE 0.000 0.522 1.773 15.766 -DHE NB N NR5 0.000 -0.402 1.459 13.901 -DHE C4B C CR5 0.000 -0.189 0.432 13.016 -DHE C3B C CT 0.000 -0.961 0.38 11.724 -DHE CGB C CH3 0.000 -0.056 0.542 10.516 -DHE HGB3 H H 0.000 -0.604 0.524 9.693 -DHE HGB2 H H 0.000 0.413 1.411 10.583 -DHE HGB1 H H 0.000 0.608 -0.191 10.495 -DHE CAB C CH2 0.000 -1.926 -0.796 11.692 -DHE HAB1 H H 0.000 -2.767 -0.516 11.252 -DHE HAB2 H H 0.000 -2.14 -1.058 12.622 -DHE CBB C C 0.000 -1.348 -1.98 10.958 -DHE O2B O OC -0.500 -0.871 -2.918 11.631 -DHE O1B O OC -0.500 -1.376 -1.983 9.71 -DHE C2B C CR5 0.000 -1.682 1.61 12.021 -DHE OMB O O 0.000 -2.554 2.11 11.223 -DHE C1B C CR5 0.000 -1.342 2.219 13.301 -DHE CHB C C1 0.000 -1.914 3.45 13.853 -DHE HHB H H 0.000 -2.592 3.924 13.336 -DHE NC N NR5 0.000 1.622 0.009 15.475 -DHE C4C C CR5 0.000 2.538 -0.55 16.32 -DHE C3C C CT 0.000 3.226 -1.83 15.94 -DHE CGC C CH3 0.000 4.72 -1.632 15.78 -DHE HGC3 H H 0.000 5.093 -2.377 15.247 -DHE HGC2 H H 0.000 4.883 -0.773 15.318 -DHE HGC1 H H 0.000 5.141 -1.616 16.674 -DHE CAC C CH2 0.000 2.843 -2.959 16.879 -DHE HAC1 H H 0.000 3.465 -2.971 17.648 -DHE HAC2 H H 0.000 2.91 -3.824 16.405 -DHE CBC C C 0.000 1.431 -2.746 17.367 -DHE O2C O OC -0.500 0.487 -2.961 16.577 -DHE O1C O OC -0.500 1.264 -2.357 18.542 -DHE C2C C CR5 0.000 2.53 -1.916 14.664 -DHE OMC O O 0.000 2.719 -2.875 13.833 -DHE C1C C CR5 0.000 1.591 -0.827 14.415 -DHE CHC C C1 0.000 0.757 -0.672 13.219 -DHE HHC H H 0.000 0.83 -1.348 12.522 -DHE NA N NT 0.000 -0.52 3.416 16.038 -DHE C4A C CR5 0.000 -1.518 3.995 15.155 -DHE C3A C CR5 0.000 -2.105 5.23 15.736 -DHE CMA C CH3 0.000 -3.159 6.109 15.129 -DHE HMA3 H H 0.000 -3.986 5.582 15.001 -DHE HMA2 H H 0.000 -3.338 6.869 15.735 -DHE HMA1 H H 0.000 -2.841 6.444 14.255 -DHE C2A C CR5 0.000 -1.433 5.423 17.044 -DHE C1A C CR5 0.000 -0.481 4.295 17.189 -DHE CAA C CH2 0.000 -1.68 6.531 18.028 -DHE HAA1 H H 0.000 -1.88 7.372 17.548 -DHE HAA2 H H 0.000 -0.884 6.665 18.599 -DHE CBA C CH2 0.000 -2.866 6.121 18.88 -DHE HBA1 H H 0.000 -3.57 5.741 18.298 -DHE HBA2 H H 0.000 -3.232 6.91 19.349 -DHE CGA C C 0.000 -2.411 5.088 19.878 -DHE O1A O OC -0.500 -2.438 3.884 19.547 -DHE O2A O OC -0.500 -2.022 5.482 20.997 +DHE FE FE FE FE 2.00 -0.620 15.532 82.521 +DHE CHA CHA C C1 0 -3.229 13.723 81.223 +DHE CHB CHB C C1 0 0.804 15.672 79.391 +DHE CHC CHC C C1 0 1.902 17.558 83.755 +DHE CHD CHD C C1 0 -2.036 15.397 85.628 +DHE NA NA N NRD5 -1 -1.145 14.806 80.581 +DHE C1A C1A C CR5 0 -2.246 14.074 80.279 +DHE C2A C2A C CR5 0 -2.215 13.756 78.933 +DHE C3A C3A C CR5 0 -1.074 14.303 78.412 +DHE C4A C4A C CR5 0 -0.420 14.944 79.436 +DHE CMA CMA C CH3 0 -0.632 14.199 76.975 +DHE CAA CAA C CH2 0 -3.243 12.946 78.185 +DHE CBA CBA C CH2 0 -3.012 11.439 78.243 +DHE CGA CGA C C 0 -4.198 10.598 77.779 +DHE O1A O1A O O 0 -4.336 10.407 76.552 +DHE O2A O2A O OC -1 -4.970 10.144 78.649 +DHE NB NB N NRD5 1 1.088 16.499 81.704 +DHE C1B C1B C CR5 0 1.451 16.384 80.389 +DHE C2B C2B C CR5 0 2.648 17.133 80.125 +DHE OMB OMB O O 0 3.261 17.202 79.074 +DHE C3B C3B C CT 0 3.020 17.870 81.405 +DHE CGB CGB C CH3 0 2.807 19.383 81.181 +DHE CAB CAB C CH2 0 4.493 17.572 81.804 +DHE CBB CBB C C 0 4.824 16.110 82.057 +DHE O1B O1B O O 0 5.251 15.447 81.088 +DHE O2B O2B O OC -1 4.648 15.681 83.216 +DHE C4B C4B C CR5 0 1.963 17.279 82.331 +DHE NC NC N NRD5 1 -0.159 16.319 84.410 +DHE C1C C1C C CR5 0 0.959 17.103 84.683 +DHE C2C C2C C CR5 0 1.066 17.389 86.077 +DHE OMC OMC O O 0 1.949 18.012 86.640 +DHE C3C C3C C CT 0 -0.149 16.765 86.751 +DHE CGC CGC C CH3 0 -0.991 17.903 87.370 +DHE CAC CAC C CH2 0 0.305 15.758 87.845 +DHE CBC CBC C C 0 1.116 14.569 87.355 +DHE O1C O1C O O 0 0.480 13.549 87.015 +DHE O2C O2C O OC -1 2.359 14.696 87.333 +DHE C4C C4C C CR5 0 -0.827 16.124 85.542 +DHE ND ND N NRD5 -1 -2.384 14.675 83.301 +DHE C1D C1D C CR5 0 -2.799 14.732 84.595 +DHE C2D C2D C CR5 0 -4.009 14.092 84.707 +DHE C3D C3D C CR5 0 -4.336 13.615 83.467 +DHE C4D C4D C CR5 0 -3.322 13.987 82.603 +DHE CMD CMD C CH3 0 -4.830 13.920 85.960 +DHE CAD CAD C CH2 0 -5.580 12.842 83.105 +DHE CBD CBD C CH2 0 -6.735 13.711 82.615 +DHE CGD CGD C C 0 -8.112 13.060 82.714 +DHE O1D O1D O O 0 -8.784 13.267 83.746 +DHE O2D O2D O OC -1 -8.497 12.354 81.758 +DHE HHA HHA H H 0 -3.951 13.225 80.870 +DHE HHB HHB H H 0 1.270 15.670 78.564 +DHE HHC HHC H H 0 2.574 18.125 84.093 +DHE HHD HHD H H 0 -2.405 15.319 86.493 +DHE HMA1 HMA1 H H 0 0.057 14.854 76.787 +DHE HMA2 HMA2 H H 0 -1.385 14.366 76.385 +DHE HMA3 HMA3 H H 0 -0.283 13.309 76.806 +DHE HAA1 HAA1 H H 0 -3.269 13.224 77.244 +DHE HAA2 HAA2 H H 0 -4.135 13.139 78.548 +DHE HBA1 HBA1 H H 0 -2.793 11.187 79.170 +DHE HBA2 HBA2 H H 0 -2.232 11.216 77.685 +DHE HGB1 HGB1 H H 0 3.390 19.694 80.468 +DHE HGB2 HGB2 H H 0 3.009 19.867 81.999 +DHE HGB3 HGB3 H H 0 1.883 19.545 80.933 +DHE HAB1 HAB1 H H 0 4.700 18.079 82.613 +DHE HAB2 HAB2 H H 0 5.076 17.902 81.094 +DHE HGC1 HGC1 H H 0 -0.463 18.379 88.033 +DHE HGC2 HGC2 H H 0 -1.783 17.532 87.794 +DHE HGC3 HGC3 H H 0 -1.261 18.521 86.672 +DHE HAC1 HAC1 H H 0 -0.491 15.420 88.300 +DHE HAC2 HAC2 H H 0 0.837 16.242 88.506 +DHE HMD1 HMD1 H H 0 -5.775 13.989 85.750 +DHE HMD2 HMD2 H H 0 -4.604 14.610 86.603 +DHE HMD3 HMD3 H H 0 -4.650 13.048 86.349 +DHE HAD1 HAD1 H H 0 -5.884 12.321 83.879 +DHE HAD2 HAD2 H H 0 -5.363 12.187 82.405 +DHE HBD1 HBD1 H H 0 -6.571 13.953 81.674 +DHE HBD2 HBD2 H H 0 -6.747 14.547 83.136 loop_ _chem_comp_tree.comp_id @@ -103,185 +104,267 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -DHE O2D n/a CGD START -DHE CGD O2D CBD . -DHE O1D CGD . . -DHE CBD CGD CAD . -DHE HBD1 CBD . . -DHE HBD2 CBD . . -DHE CAD CBD C3D . -DHE HAD1 CAD . . -DHE HAD2 CAD . . -DHE C3D CAD C4D . -DHE C2D C3D C1D . -DHE CMD C2D HMD1 . -DHE HMD3 CMD . . -DHE HMD2 CMD . . -DHE HMD1 CMD . . -DHE C1D C2D CHD . -DHE CHD C1D HHD . -DHE HHD CHD . . -DHE C4D C3D ND . -DHE CHA C4D HHA . -DHE HHA CHA . . -DHE ND C4D FE . -DHE FE ND NA . -DHE NB FE C4B . -DHE C4B NB C3B . -DHE C3B C4B C2B . -DHE CGB C3B HGB1 . -DHE HGB3 CGB . . -DHE HGB2 CGB . . -DHE HGB1 CGB . . -DHE CAB C3B CBB . -DHE HAB1 CAB . . -DHE HAB2 CAB . . -DHE CBB CAB O1B . -DHE O2B CBB . . -DHE O1B CBB . . -DHE C2B C3B C1B . -DHE OMB C2B . . -DHE C1B C2B CHB . -DHE CHB C1B HHB . -DHE HHB CHB . . -DHE NC FE C4C . -DHE C4C NC C3C . -DHE C3C C4C C2C . -DHE CGC C3C HGC1 . -DHE HGC3 CGC . . -DHE HGC2 CGC . . -DHE HGC1 CGC . . -DHE CAC C3C CBC . -DHE HAC1 CAC . . -DHE HAC2 CAC . . -DHE CBC CAC O1C . -DHE O2C CBC . . -DHE O1C CBC . . -DHE C2C C3C C1C . -DHE OMC C2C . . -DHE C1C C2C CHC . -DHE CHC C1C HHC . -DHE HHC CHC . . -DHE NA FE C4A . -DHE C4A NA C3A . -DHE C3A C4A C2A . -DHE CMA C3A HMA1 . -DHE HMA3 CMA . . -DHE HMA2 CMA . . -DHE HMA1 CMA . . -DHE C2A C3A CAA . -DHE C1A C2A . . -DHE CAA C2A CBA . -DHE HAA1 CAA . . -DHE HAA2 CAA . . -DHE CBA CAA CGA . -DHE HBA1 CBA . . -DHE HBA2 CBA . . -DHE CGA CBA O2A . -DHE O1A CGA . . -DHE O2A CGA . END -DHE CHA C1A . ADD -DHE CHB C4A . ADD -DHE CHC C4B . ADD -DHE CHD C4C . ADD -DHE NA C1A . ADD -DHE NB C1B . ADD -DHE NC C1C . ADD -DHE ND C1D . ADD +DHE O2D n/a CGD START +DHE CGD O2D CBD . +DHE O1D CGD . . +DHE CBD CGD CAD . +DHE HBD1 CBD . . +DHE HBD2 CBD . . +DHE CAD CBD C3D . +DHE HAD1 CAD . . +DHE HAD2 CAD . . +DHE C3D CAD C4D . +DHE C2D C3D C1D . +DHE CMD C2D HMD1 . +DHE HMD3 CMD . . +DHE HMD2 CMD . . +DHE HMD1 CMD . . +DHE C1D C2D CHD . +DHE CHD C1D HHD . +DHE HHD CHD . . +DHE C4D C3D ND . +DHE CHA C4D HHA . +DHE HHA CHA . . +DHE ND C4D FE . +DHE FE ND NA . +DHE NB FE C4B . +DHE C4B NB C3B . +DHE C3B C4B C2B . +DHE CGB C3B HGB1 . +DHE HGB3 CGB . . +DHE HGB2 CGB . . +DHE HGB1 CGB . . +DHE CAB C3B CBB . +DHE HAB1 CAB . . +DHE HAB2 CAB . . +DHE CBB CAB O1B . +DHE O2B CBB . . +DHE O1B CBB . . +DHE C2B C3B C1B . +DHE OMB C2B . . +DHE C1B C2B CHB . +DHE CHB C1B HHB . +DHE HHB CHB . . +DHE NC FE C4C . +DHE C4C NC C3C . +DHE C3C C4C C2C . +DHE CGC C3C HGC1 . +DHE HGC3 CGC . . +DHE HGC2 CGC . . +DHE HGC1 CGC . . +DHE CAC C3C CBC . +DHE HAC1 CAC . . +DHE HAC2 CAC . . +DHE CBC CAC O1C . +DHE O2C CBC . . +DHE O1C CBC . . +DHE C2C C3C C1C . +DHE OMC C2C . . +DHE C1C C2C CHC . +DHE CHC C1C HHC . +DHE HHC CHC . . +DHE NA FE C4A . +DHE C4A NA C3A . +DHE C3A C4A C2A . +DHE CMA C3A HMA1 . +DHE HMA3 CMA . . +DHE HMA2 CMA . . +DHE HMA1 CMA . . +DHE C2A C3A CAA . +DHE C1A C2A . . +DHE CAA C2A CBA . +DHE HAA1 CAA . . +DHE HAA2 CAA . . +DHE CBA CAA CGA . +DHE HBA1 CBA . . +DHE HBA2 CBA . . +DHE CGA CBA O2A . +DHE O1A CGA . . +DHE O2A CGA . END +DHE CHA C1A . ADD +DHE CHB C4A . ADD +DHE CHC C4B . ADD +DHE CHD C4C . ADD +DHE NA C1A . ADD +DHE NB C1B . ADD +DHE NC C1C . ADD +DHE ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DHE CHA C(C[5a]C[5a]N[5a])2(H) +DHE CHB C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +DHE CHC C(C[5]C[5]N[5])2(H) +DHE CHD C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +DHE NA N[5a](C[5a]C[5a]C)2{2|C<4>} +DHE C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +DHE C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +DHE C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +DHE C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +DHE CMA C(C[5a]C[5a]2)(H)3 +DHE CAA C(C[5a]C[5a]2)(CCHH)(H)2 +DHE CBA C(CC[5a]HH)(COO)(H)2 +DHE CGA C(CCHH)(O)2 +DHE O1A O(CCO) +DHE O2A O(CCO) +DHE NB N[5](C[5]C[5]C)2{1|O<1>,2|C<4>} +DHE C1B C[5](C[5]C[5]O)(N[5]C[5])(CC[5a]H){1|C<3>,2|C<4>} +DHE C2B C[5](C[5]C[5]CC)(C[5]N[5]C)(O){1|C<3>} +DHE OMB O(C[5]C[5]2) +DHE C3B C[5](C[5]C[5]O)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +DHE CGB C(C[5]C[5]2C)(H)3 +DHE CAB C(C[5]C[5]2C)(COO)(H)2 +DHE CBB C(CC[5]HH)(O)2 +DHE O1B O(CCO) +DHE O2B O(CCO) +DHE C4B C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]H){1|C<3>,1|O<1>} +DHE NC N[5](C[5]C[5]C)2{1|O<1>,2|C<4>} +DHE C1C C[5](C[5]C[5]O)(N[5]C[5])(CC[5]H){1|C<3>,2|C<4>} +DHE C2C C[5](C[5]C[5]CC)(C[5]N[5]C)(O){1|C<3>} +DHE OMC O(C[5]C[5]2) +DHE C3C C[5](C[5]C[5]O)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +DHE CGC C(C[5]C[5]2C)(H)3 +DHE CAC C(C[5]C[5]2C)(COO)(H)2 +DHE CBC C(CC[5]HH)(O)2 +DHE O1C O(CCO) +DHE O2C O(CCO) +DHE C4C C[5](C[5]C[5]CC)(N[5]C[5])(CC[5a]H){1|C<3>,1|O<1>} +DHE ND N[5a](C[5a]C[5a]C)2{2|C<4>} +DHE C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +DHE C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +DHE C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +DHE C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +DHE CMD C(C[5a]C[5a]2)(H)3 +DHE CAD C(C[5a]C[5a]2)(CCHH)(H)2 +DHE CBD C(CC[5a]HH)(COO)(H)2 +DHE CGD C(CCHH)(O)2 +DHE O1D O(CCO) +DHE O2D O(CCO) +DHE HHA H(CC[5a]2) +DHE HHB H(CC[5a]C[5]) +DHE HHC H(CC[5]2) +DHE HHD H(CC[5a]C[5]) +DHE HMA1 H(CC[5a]HH) +DHE HMA2 H(CC[5a]HH) +DHE HMA3 H(CC[5a]HH) +DHE HAA1 H(CC[5a]CH) +DHE HAA2 H(CC[5a]CH) +DHE HBA1 H(CCCH) +DHE HBA2 H(CCCH) +DHE HGB1 H(CC[5]HH) +DHE HGB2 H(CC[5]HH) +DHE HGB3 H(CC[5]HH) +DHE HAB1 H(CC[5]CH) +DHE HAB2 H(CC[5]CH) +DHE HGC1 H(CC[5]HH) +DHE HGC2 H(CC[5]HH) +DHE HGC3 H(CC[5]HH) +DHE HAC1 H(CC[5]CH) +DHE HAC2 H(CC[5]CH) +DHE HMD1 H(CC[5a]HH) +DHE HMD2 H(CC[5a]HH) +DHE HMD3 H(CC[5a]HH) +DHE HAD1 H(CC[5a]CH) +DHE HAD2 H(CC[5a]CH) +DHE HBD1 H(CCCH) +DHE HBD2 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DHE NA FE single 1.945 0.020 1.945 0.020 -DHE NB FE single 2.090 0.020 2.090 0.020 -DHE NC FE single 2.090 0.020 2.090 0.020 -DHE FE ND single 2.090 0.020 2.090 0.020 -DHE CHA C1A double 1.483 0.020 1.483 0.020 -DHE CHA C4D single 1.483 0.020 1.483 0.020 -DHE HHA CHA single 1.082 0.013 0.975 0.010 -DHE CHB C4A double 1.483 0.020 1.483 0.020 -DHE CHB C1B single 1.483 0.020 1.483 0.020 -DHE HHB CHB single 1.082 0.013 0.975 0.010 -DHE CHC C4B double 1.483 0.020 1.483 0.020 -DHE CHC C1C single 1.483 0.020 1.483 0.020 -DHE HHC CHC single 1.082 0.013 0.975 0.010 -DHE CHD C4C double 1.483 0.020 1.483 0.020 -DHE CHD C1D single 1.483 0.020 1.483 0.020 -DHE HHD CHD single 1.082 0.013 0.975 0.010 -DHE NA C1A single 1.455 0.020 1.455 0.020 -DHE C4A NA single 1.455 0.020 1.455 0.020 -DHE C1A C2A single 1.490 0.020 1.490 0.020 -DHE C2A C3A double 1.490 0.020 1.490 0.020 -DHE CAA C2A single 1.510 0.020 1.510 0.020 -DHE C3A C4A single 1.490 0.020 1.490 0.020 -DHE CMA C3A single 1.506 0.020 1.506 0.020 -DHE HMA1 CMA single 1.089 0.010 0.989 0.005 -DHE HMA2 CMA single 1.089 0.010 0.989 0.005 -DHE HMA3 CMA single 1.089 0.010 0.989 0.005 -DHE CBA CAA single 1.524 0.020 1.524 0.020 -DHE HAA1 CAA single 1.089 0.010 0.989 0.005 -DHE HAA2 CAA single 1.089 0.010 0.989 0.005 -DHE CGA CBA single 1.510 0.020 1.510 0.020 -DHE HBA1 CBA single 1.089 0.010 0.989 0.005 -DHE HBA2 CBA single 1.089 0.010 0.989 0.005 -DHE O1A CGA deloc 1.250 0.020 1.250 0.020 -DHE O2A CGA deloc 1.250 0.020 1.250 0.020 -DHE NB C1B double 1.337 0.020 1.337 0.020 -DHE C4B NB single 1.337 0.020 1.337 0.020 -DHE C1B C2B single 1.490 0.020 1.490 0.020 -DHE OMB C2B double 1.285 0.020 1.285 0.020 -DHE C2B C3B single 1.500 0.020 1.500 0.020 -DHE CGB C3B single 1.524 0.020 1.524 0.020 -DHE CAB C3B single 1.524 0.020 1.524 0.020 -DHE C3B C4B single 1.500 0.020 1.500 0.020 -DHE HGB1 CGB single 1.089 0.010 0.989 0.005 -DHE HGB2 CGB single 1.089 0.010 0.989 0.005 -DHE HGB3 CGB single 1.089 0.010 0.989 0.005 -DHE CBB CAB single 1.510 0.020 1.510 0.020 -DHE HAB1 CAB single 1.089 0.010 0.989 0.005 -DHE HAB2 CAB single 1.089 0.010 0.989 0.005 -DHE O1B CBB deloc 1.250 0.020 1.250 0.020 -DHE O2B CBB deloc 1.250 0.020 1.250 0.020 -DHE NC C1C double 1.337 0.020 1.337 0.020 -DHE C4C NC single 1.337 0.020 1.337 0.020 -DHE C1C C2C single 1.490 0.020 1.490 0.020 -DHE OMC C2C double 1.285 0.020 1.285 0.020 -DHE C2C C3C single 1.500 0.020 1.500 0.020 -DHE CGC C3C single 1.524 0.020 1.524 0.020 -DHE CAC C3C single 1.524 0.020 1.524 0.020 -DHE C3C C4C single 1.500 0.020 1.500 0.020 -DHE HGC1 CGC single 1.089 0.010 0.989 0.005 -DHE HGC2 CGC single 1.089 0.010 0.989 0.005 -DHE HGC3 CGC single 1.089 0.010 0.989 0.005 -DHE CBC CAC single 1.510 0.020 1.510 0.020 -DHE HAC1 CAC single 1.089 0.010 0.989 0.005 -DHE HAC2 CAC single 1.089 0.010 0.989 0.005 -DHE O1C CBC deloc 1.250 0.020 1.250 0.020 -DHE O2C CBC deloc 1.250 0.020 1.250 0.020 -DHE ND C1D single 1.337 0.020 1.337 0.020 -DHE ND C4D single 1.337 0.020 1.337 0.020 -DHE C1D C2D double 1.490 0.020 1.490 0.020 -DHE C2D C3D single 1.490 0.020 1.490 0.020 -DHE CMD C2D single 1.506 0.020 1.506 0.020 -DHE C4D C3D double 1.490 0.020 1.490 0.020 -DHE C3D CAD single 1.510 0.020 1.510 0.020 -DHE HMD1 CMD single 1.089 0.010 0.989 0.005 -DHE HMD2 CMD single 1.089 0.010 0.989 0.005 -DHE HMD3 CMD single 1.089 0.010 0.989 0.005 -DHE CAD CBD single 1.524 0.020 1.524 0.020 -DHE HAD1 CAD single 1.089 0.010 0.989 0.005 -DHE HAD2 CAD single 1.089 0.010 0.989 0.005 -DHE CBD CGD single 1.510 0.020 1.510 0.020 -DHE HBD1 CBD single 1.089 0.010 0.989 0.005 -DHE HBD2 CBD single 1.089 0.010 0.989 0.005 -DHE O1D CGD deloc 1.250 0.020 1.250 0.020 -DHE CGD O2D deloc 1.250 0.020 1.250 0.020 +DHE FE NA SINGLE n 2.04 0.09 2.04 0.09 +DHE FE NB SINGLE n 2.04 0.09 2.04 0.09 +DHE FE NC SINGLE n 2.04 0.09 2.04 0.09 +DHE FE ND SINGLE n 2.04 0.09 2.04 0.09 +DHE CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +DHE CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +DHE CHB C4A DOUBLE n 1.411 0.0200 1.411 0.0200 +DHE CHB C1B SINGLE n 1.384 0.0100 1.384 0.0100 +DHE CHC C4B DOUBLE n 1.444 0.0180 1.444 0.0180 +DHE CHC C1C SINGLE n 1.395 0.0200 1.395 0.0200 +DHE CHD C4C DOUBLE n 1.400 0.0200 1.400 0.0200 +DHE CHD C1D SINGLE n 1.435 0.0190 1.435 0.0190 +DHE NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +DHE NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +DHE C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +DHE C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +DHE C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +DHE C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +DHE C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +DHE CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +DHE CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +DHE CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +DHE CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +DHE NB C1B DOUBLE n 1.367 0.0100 1.367 0.0100 +DHE NB C4B SINGLE n 1.316 0.0193 1.316 0.0193 +DHE C1B C2B SINGLE n 1.425 0.0200 1.425 0.0200 +DHE C2B OMB DOUBLE n 1.215 0.0101 1.215 0.0101 +DHE C2B C3B SINGLE n 1.523 0.0110 1.523 0.0110 +DHE C3B CGB SINGLE n 1.539 0.0100 1.539 0.0100 +DHE C3B CAB SINGLE n 1.543 0.0119 1.543 0.0119 +DHE C3B C4B SINGLE n 1.520 0.0109 1.520 0.0109 +DHE CAB CBB SINGLE n 1.518 0.0135 1.518 0.0135 +DHE CBB O1B DOUBLE n 1.249 0.0161 1.249 0.0161 +DHE CBB O2B SINGLE n 1.249 0.0161 1.249 0.0161 +DHE NC C1C DOUBLE n 1.386 0.0200 1.386 0.0200 +DHE NC C4C SINGLE n 1.316 0.0193 1.316 0.0193 +DHE C1C C2C SINGLE n 1.425 0.0200 1.425 0.0200 +DHE C2C OMC DOUBLE n 1.215 0.0101 1.215 0.0101 +DHE C2C C3C SINGLE n 1.523 0.0110 1.523 0.0110 +DHE C3C CGC SINGLE n 1.539 0.0100 1.539 0.0100 +DHE C3C CAC SINGLE n 1.543 0.0119 1.543 0.0119 +DHE C3C C4C SINGLE n 1.520 0.0109 1.520 0.0109 +DHE CAC CBC SINGLE n 1.518 0.0135 1.518 0.0135 +DHE CBC O1C DOUBLE n 1.249 0.0161 1.249 0.0161 +DHE CBC O2C SINGLE n 1.249 0.0161 1.249 0.0161 +DHE ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +DHE ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +DHE C1D C2D DOUBLE y 1.361 0.0165 1.361 0.0165 +DHE C2D C3D SINGLE y 1.361 0.0149 1.361 0.0149 +DHE C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +DHE C3D C4D DOUBLE y 1.374 0.0147 1.374 0.0147 +DHE C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +DHE CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +DHE CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +DHE CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +DHE CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +DHE CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +DHE CHB HHB SINGLE n 1.085 0.0150 0.953 0.0193 +DHE CHC HHC SINGLE n 1.085 0.0150 0.942 0.0200 +DHE CHD HHD SINGLE n 1.085 0.0150 0.944 0.0100 +DHE CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +DHE CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +DHE CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +DHE CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +DHE CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +DHE CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +DHE CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +DHE CGB HGB1 SINGLE n 1.092 0.0100 0.971 0.0172 +DHE CGB HGB2 SINGLE n 1.092 0.0100 0.971 0.0172 +DHE CGB HGB3 SINGLE n 1.092 0.0100 0.971 0.0172 +DHE CAB HAB1 SINGLE n 1.092 0.0100 0.976 0.0124 +DHE CAB HAB2 SINGLE n 1.092 0.0100 0.976 0.0124 +DHE CGC HGC1 SINGLE n 1.092 0.0100 0.971 0.0172 +DHE CGC HGC2 SINGLE n 1.092 0.0100 0.971 0.0172 +DHE CGC HGC3 SINGLE n 1.092 0.0100 0.971 0.0172 +DHE CAC HAC1 SINGLE n 1.092 0.0100 0.976 0.0124 +DHE CAC HAC2 SINGLE n 1.092 0.0100 0.976 0.0124 +DHE CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +DHE CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +DHE CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +DHE CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +DHE CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +DHE CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +DHE CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -290,162 +373,162 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DHE O2D CGD O1D 123.000 3.000 -DHE O2D CGD CBD 118.500 3.000 -DHE O1D CGD CBD 118.500 3.000 -DHE CGD CBD HBD1 109.470 3.000 -DHE CGD CBD HBD2 109.470 3.000 -DHE CGD CBD CAD 109.470 3.000 -DHE HBD1 CBD HBD2 107.900 3.000 -DHE HBD1 CBD CAD 109.470 3.000 -DHE HBD2 CBD CAD 109.470 3.000 -DHE CBD CAD HAD1 109.470 3.000 -DHE CBD CAD HAD2 109.470 3.000 -DHE CBD CAD C3D 109.470 3.000 -DHE HAD1 CAD HAD2 107.900 3.000 -DHE HAD1 CAD C3D 109.470 3.000 -DHE HAD2 CAD C3D 109.470 3.000 -DHE CAD C3D C2D 126.000 3.000 -DHE CAD C3D C4D 126.000 3.000 -DHE C2D C3D C4D 108.000 3.000 -DHE C3D C2D CMD 126.000 3.000 -DHE C3D C2D C1D 108.000 3.000 -DHE CMD C2D C1D 126.000 3.000 -DHE C2D CMD HMD3 109.470 3.000 -DHE C2D CMD HMD2 109.470 3.000 -DHE C2D CMD HMD1 109.470 3.000 -DHE HMD3 CMD HMD2 109.470 3.000 -DHE HMD3 CMD HMD1 109.470 3.000 -DHE HMD2 CMD HMD1 109.470 3.000 -DHE C2D C1D CHD 117.000 3.000 -DHE C2D C1D ND 108.000 3.000 -DHE CHD C1D ND 108.000 3.000 -DHE C1D CHD HHD 120.000 3.000 -DHE C1D CHD C4C 120.000 3.000 -DHE HHD CHD C4C 120.000 3.000 -DHE C3D C4D CHA 117.000 3.000 -DHE C3D C4D ND 108.000 3.000 -DHE CHA C4D ND 108.000 3.000 -DHE C4D CHA HHA 120.000 3.000 -DHE C4D CHA C1A 120.000 3.000 -DHE HHA CHA C1A 120.000 3.000 -DHE C4D ND FE 126.000 3.000 -DHE C4D ND C1D 108.000 3.000 -DHE FE ND C1D 126.000 3.000 -DHE ND FE NB 180.000 3.000 -DHE ND FE NC 90.000 3.000 -DHE ND FE NA 90.000 3.000 -DHE NB FE NC 90.000 3.000 -DHE NB FE NA 90.000 3.000 -DHE NC FE NA 180.000 3.000 -DHE FE NB C4B 126.000 3.000 -DHE FE NB C1B 126.000 3.000 -DHE C4B NB C1B 108.000 3.000 -DHE NB C4B C3B 108.000 3.000 -DHE NB C4B CHC 108.000 3.000 -DHE C3B C4B CHC 108.000 3.000 -DHE C4B C3B CAB 109.470 3.000 -DHE C4B C3B CGB 109.470 3.000 -DHE C4B C3B C2B 109.500 3.000 -DHE CAB C3B CGB 111.000 3.000 -DHE CAB C3B C2B 109.470 3.000 -DHE CGB C3B C2B 109.470 3.000 -DHE C3B CAB HAB1 109.470 3.000 -DHE C3B CAB HAB2 109.470 3.000 -DHE C3B CAB CBB 109.470 3.000 -DHE HAB1 CAB HAB2 107.900 3.000 -DHE HAB1 CAB CBB 109.470 3.000 -DHE HAB2 CAB CBB 109.470 3.000 -DHE CAB CBB O2B 118.500 3.000 -DHE CAB CBB O1B 118.500 3.000 -DHE O2B CBB O1B 123.000 3.000 -DHE C3B CGB HGB3 109.470 3.000 -DHE C3B CGB HGB2 109.470 3.000 -DHE C3B CGB HGB1 109.470 3.000 -DHE HGB3 CGB HGB2 109.470 3.000 -DHE HGB3 CGB HGB1 109.470 3.000 -DHE HGB2 CGB HGB1 109.470 3.000 -DHE C3B C2B OMB 108.000 3.000 -DHE C3B C2B C1B 126.000 3.000 -DHE OMB C2B C1B 108.000 3.000 -DHE C2B C1B CHB 117.000 3.000 -DHE C2B C1B NB 108.000 3.000 -DHE CHB C1B NB 108.000 3.000 -DHE C1B CHB HHB 120.000 3.000 -DHE C1B CHB C4A 120.000 3.000 -DHE HHB CHB C4A 120.000 3.000 -DHE FE NC C4C 126.000 3.000 -DHE FE NC C1C 126.000 3.000 -DHE C4C NC C1C 108.000 3.000 -DHE NC C4C C3C 108.000 3.000 -DHE NC C4C CHD 108.000 3.000 -DHE C3C C4C CHD 108.000 3.000 -DHE C4C C3C CAC 109.470 3.000 -DHE C4C C3C CGC 109.470 3.000 -DHE C4C C3C C2C 109.500 3.000 -DHE CAC C3C CGC 111.000 3.000 -DHE CAC C3C C2C 109.470 3.000 -DHE CGC C3C C2C 109.470 3.000 -DHE C3C CAC HAC1 109.470 3.000 -DHE C3C CAC HAC2 109.470 3.000 -DHE C3C CAC CBC 109.470 3.000 -DHE HAC1 CAC HAC2 107.900 3.000 -DHE HAC1 CAC CBC 109.470 3.000 -DHE HAC2 CAC CBC 109.470 3.000 -DHE CAC CBC O2C 118.500 3.000 -DHE CAC CBC O1C 118.500 3.000 -DHE O2C CBC O1C 123.000 3.000 -DHE C3C CGC HGC3 109.470 3.000 -DHE C3C CGC HGC2 109.470 3.000 -DHE C3C CGC HGC1 109.470 3.000 -DHE HGC3 CGC HGC2 109.470 3.000 -DHE HGC3 CGC HGC1 109.470 3.000 -DHE HGC2 CGC HGC1 109.470 3.000 -DHE C3C C2C OMC 108.000 3.000 -DHE C3C C2C C1C 126.000 3.000 -DHE OMC C2C C1C 108.000 3.000 -DHE C2C C1C CHC 117.000 3.000 -DHE C2C C1C NC 108.000 3.000 -DHE CHC C1C NC 108.000 3.000 -DHE C1C CHC HHC 120.000 3.000 -DHE C1C CHC C4B 120.000 3.000 -DHE HHC CHC C4B 120.000 3.000 -DHE FE NA C4A 109.500 3.000 -DHE FE NA C1A 109.500 3.000 -DHE C4A NA C1A 109.500 3.000 -DHE NA C4A C3A 108.000 3.000 -DHE NA C4A CHB 108.000 3.000 -DHE C3A C4A CHB 117.000 3.000 -DHE C4A C3A CMA 126.000 3.000 -DHE C4A C3A C2A 108.000 3.000 -DHE CMA C3A C2A 126.000 3.000 -DHE C3A CMA HMA3 109.470 3.000 -DHE C3A CMA HMA2 109.470 3.000 -DHE C3A CMA HMA1 109.470 3.000 -DHE HMA3 CMA HMA2 109.470 3.000 -DHE HMA3 CMA HMA1 109.470 3.000 -DHE HMA2 CMA HMA1 109.470 3.000 -DHE C3A C2A C1A 108.000 3.000 -DHE C3A C2A CAA 126.000 3.000 -DHE C1A C2A CAA 126.000 3.000 -DHE C2A C1A CHA 117.000 3.000 -DHE C2A C1A NA 108.000 3.000 -DHE CHA C1A NA 108.000 3.000 -DHE C2A CAA HAA1 109.470 3.000 -DHE C2A CAA HAA2 109.470 3.000 -DHE C2A CAA CBA 109.470 3.000 -DHE HAA1 CAA HAA2 107.900 3.000 -DHE HAA1 CAA CBA 109.470 3.000 -DHE HAA2 CAA CBA 109.470 3.000 -DHE CAA CBA HBA1 109.470 3.000 -DHE CAA CBA HBA2 109.470 3.000 -DHE CAA CBA CGA 109.470 3.000 -DHE HBA1 CBA HBA2 107.900 3.000 -DHE HBA1 CBA CGA 109.470 3.000 -DHE HBA2 CBA CGA 109.470 3.000 -DHE CBA CGA O1A 118.500 3.000 -DHE CBA CGA O2A 118.500 3.000 -DHE O1A CGA O2A 123.000 3.000 +DHE FE NA C1A 127.3755 5.0 +DHE FE NA C4A 127.3755 5.0 +DHE FE NB C1B 126.8525 5.0 +DHE FE NB C4B 126.8525 5.0 +DHE FE NC C1C 126.8525 5.0 +DHE FE NC C4C 126.8525 5.0 +DHE FE ND C1D 127.3755 5.0 +DHE FE ND C4D 127.3755 5.0 +DHE C1A CHA C4D 124.237 3.00 +DHE C1A CHA HHA 117.882 3.00 +DHE C4D CHA HHA 117.882 3.00 +DHE C4A CHB C1B 128.448 1.50 +DHE C4A CHB HHB 116.610 3.00 +DHE C1B CHB HHB 114.942 3.00 +DHE C4B CHC C1C 124.350 3.00 +DHE C4B CHC HHC 117.926 2.75 +DHE C1C CHC HHC 117.724 3.00 +DHE C4C CHD C1D 126.159 3.00 +DHE C4C CHD HHD 116.964 1.50 +DHE C1D CHD HHD 116.878 3.00 +DHE C1A NA C4A 105.249 3.00 +DHE CHA C1A NA 122.751 3.00 +DHE CHA C1A C2A 128.506 3.00 +DHE NA C1A C2A 108.743 1.50 +DHE C1A C2A C3A 108.632 3.00 +DHE C1A C2A CAA 125.377 3.00 +DHE C3A C2A CAA 125.990 1.50 +DHE C2A C3A C4A 108.632 3.00 +DHE C2A C3A CMA 124.744 3.00 +DHE C4A C3A CMA 126.624 1.50 +DHE CHB C4A NA 122.751 3.00 +DHE CHB C4A C3A 128.506 3.00 +DHE NA C4A C3A 108.743 1.50 +DHE C3A CMA HMA1 109.572 1.50 +DHE C3A CMA HMA2 109.572 1.50 +DHE C3A CMA HMA3 109.572 1.50 +DHE HMA1 CMA HMA2 109.322 1.87 +DHE HMA1 CMA HMA3 109.322 1.87 +DHE HMA2 CMA HMA3 109.322 1.87 +DHE C2A CAA CBA 113.932 3.00 +DHE C2A CAA HAA1 109.001 1.50 +DHE C2A CAA HAA2 109.001 1.50 +DHE CBA CAA HAA1 108.631 1.50 +DHE CBA CAA HAA2 108.631 1.50 +DHE HAA1 CAA HAA2 107.419 2.31 +DHE CAA CBA CGA 114.716 3.00 +DHE CAA CBA HBA1 108.790 1.50 +DHE CAA CBA HBA2 108.790 1.50 +DHE CGA CBA HBA1 108.586 1.50 +DHE CGA CBA HBA2 108.586 1.50 +DHE HBA1 CBA HBA2 107.505 1.50 +DHE CBA CGA O1A 117.968 3.00 +DHE CBA CGA O2A 117.968 3.00 +DHE O1A CGA O2A 124.063 1.82 +DHE C1B NB C4B 106.295 3.00 +DHE CHB C1B NB 127.878 1.83 +DHE CHB C1B C2B 121.595 1.50 +DHE NB C1B C2B 110.526 1.50 +DHE C1B C2B OMB 126.517 1.50 +DHE C1B C2B C3B 109.148 3.00 +DHE OMB C2B C3B 124.335 1.91 +DHE C2B C3B CGB 110.148 2.99 +DHE C2B C3B CAB 109.558 3.00 +DHE C2B C3B C4B 102.847 3.00 +DHE CGB C3B CAB 109.479 1.51 +DHE CGB C3B C4B 112.221 2.04 +DHE CAB C3B C4B 111.549 3.00 +DHE C3B CGB HGB1 109.469 1.50 +DHE C3B CGB HGB2 109.469 1.50 +DHE C3B CGB HGB3 109.469 1.50 +DHE HGB1 CGB HGB2 109.332 1.58 +DHE HGB1 CGB HGB3 109.332 1.58 +DHE HGB2 CGB HGB3 109.332 1.58 +DHE C3B CAB CBB 112.827 3.00 +DHE C3B CAB HAB1 108.123 1.50 +DHE C3B CAB HAB2 108.123 1.50 +DHE CBB CAB HAB1 108.667 1.50 +DHE CBB CAB HAB2 108.667 1.50 +DHE HAB1 CAB HAB2 107.489 1.50 +DHE CAB CBB O1B 117.000 3.00 +DHE CAB CBB O2B 117.000 3.00 +DHE O1B CBB O2B 125.999 3.00 +DHE CHC C4B NB 122.534 3.00 +DHE CHC C4B C3B 124.177 3.00 +DHE NB C4B C3B 113.289 1.50 +DHE C1C NC C4C 106.295 3.00 +DHE CHC C1C NC 125.820 3.00 +DHE CHC C1C C2C 122.691 3.00 +DHE NC C1C C2C 111.489 1.50 +DHE C1C C2C OMC 126.517 1.50 +DHE C1C C2C C3C 109.148 3.00 +DHE OMC C2C C3C 124.335 1.91 +DHE C2C C3C CGC 110.148 2.99 +DHE C2C C3C CAC 109.558 3.00 +DHE C2C C3C C4C 102.847 3.00 +DHE CGC C3C CAC 109.479 1.51 +DHE CGC C3C C4C 112.221 2.04 +DHE CAC C3C C4C 111.549 3.00 +DHE C3C CGC HGC1 109.469 1.50 +DHE C3C CGC HGC2 109.469 1.50 +DHE C3C CGC HGC3 109.469 1.50 +DHE HGC1 CGC HGC2 109.332 1.58 +DHE HGC1 CGC HGC3 109.332 1.58 +DHE HGC2 CGC HGC3 109.332 1.58 +DHE C3C CAC CBC 112.827 3.00 +DHE C3C CAC HAC1 108.123 1.50 +DHE C3C CAC HAC2 108.123 1.50 +DHE CBC CAC HAC1 108.667 1.50 +DHE CBC CAC HAC2 108.667 1.50 +DHE HAC1 CAC HAC2 107.489 1.50 +DHE CAC CBC O1C 117.000 3.00 +DHE CAC CBC O2C 117.000 3.00 +DHE O1C CBC O2C 125.999 3.00 +DHE CHD C4C NC 123.805 1.50 +DHE CHD C4C C3C 123.542 3.00 +DHE NC C4C C3C 112.653 1.50 +DHE C1D ND C4D 105.249 3.00 +DHE CHD C1D ND 122.751 3.00 +DHE CHD C1D C2D 128.506 3.00 +DHE ND C1D C2D 108.743 1.50 +DHE C1D C2D C3D 108.632 3.00 +DHE C1D C2D CMD 126.624 1.50 +DHE C3D C2D CMD 124.744 3.00 +DHE C2D C3D C4D 108.632 3.00 +DHE C2D C3D CAD 125.990 1.50 +DHE C4D C3D CAD 125.377 3.00 +DHE CHA C4D ND 122.751 3.00 +DHE CHA C4D C3D 128.506 3.00 +DHE ND C4D C3D 108.743 1.50 +DHE C2D CMD HMD1 109.572 1.50 +DHE C2D CMD HMD2 109.572 1.50 +DHE C2D CMD HMD3 109.572 1.50 +DHE HMD1 CMD HMD2 109.322 1.87 +DHE HMD1 CMD HMD3 109.322 1.87 +DHE HMD2 CMD HMD3 109.322 1.87 +DHE C3D CAD CBD 113.932 3.00 +DHE C3D CAD HAD1 109.001 1.50 +DHE C3D CAD HAD2 109.001 1.50 +DHE CBD CAD HAD1 108.631 1.50 +DHE CBD CAD HAD2 108.631 1.50 +DHE HAD1 CAD HAD2 107.419 2.31 +DHE CAD CBD CGD 114.716 3.00 +DHE CAD CBD HBD1 108.790 1.50 +DHE CAD CBD HBD2 108.790 1.50 +DHE CGD CBD HBD1 108.586 1.50 +DHE CGD CBD HBD2 108.586 1.50 +DHE HBD1 CBD HBD2 107.505 1.50 +DHE CBD CGD O1D 117.968 3.00 +DHE CBD CGD O2D 117.968 3.00 +DHE O1D CGD O2D 124.063 1.82 +DHE NA FE NB 89.77 6.92 +DHE NA FE ND 89.77 6.92 +DHE NA FE NC 172.48 12.51 +DHE NB FE ND 172.48 12.51 +DHE NB FE NC 89.77 6.92 +DHE ND FE NC 89.77 6.92 loop_ _chem_comp_tor.comp_id @@ -457,52 +540,48 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DHE var_1 O2D CGD CBD CAD -18.919 20.000 3 -DHE var_2 CGD CBD CAD C3D 178.276 20.000 3 -DHE var_3 CBD CAD C3D C4D -136.421 20.000 2 -DHE CONST_1 CAD C3D C2D C1D 180.000 0.000 0 -DHE var_4 C3D C2D CMD HMD1 0.907 20.000 1 -DHE CONST_2 C3D C2D C1D CHD 180.000 0.000 0 -DHE var_5 C2D C1D CHD C4C 180.000 20.000 1 -DHE var_6 C1D CHD C4C NC 0.000 20.000 1 -DHE CONST_3 CAD C3D C4D ND 180.000 0.000 0 -DHE var_7 C3D C4D CHA C1A 180.000 20.000 1 -DHE var_8 C4D CHA C1A C2A 180.000 20.000 1 -DHE CONST_4 C3D C4D ND FE 180.000 0.000 0 -DHE CONST_5 C4D ND C1D C2D 0.000 0.000 0 -DHE var_9 C1D ND FE NC 0.000 20.000 1 -DHE var_10 C4B NB FE NC 0.000 20.000 1 -DHE CONST_6 FE NB C1B C2B 180.000 0.000 0 -DHE CONST_7 FE NB C4B C3B -150.000 0.000 0 -DHE CONST_8 NB C4B C3B C2B 0.000 0.000 0 -DHE var_11 C4B C3B CAB CBB 61.354 20.000 1 -DHE var_12 C3B CAB CBB O1B 169.919 20.000 3 -DHE var_13 C4B C3B CGB HGB1 72.735 20.000 1 -DHE CONST_9 C4B C3B C2B C1B 0.000 0.000 0 -DHE CONST_10 C3B C2B C1B CHB 180.000 0.000 0 -DHE var_14 C2B C1B CHB C4A -150.000 20.000 1 -DHE var_15 C1B CHB C4A NA 0.000 20.000 1 -DHE var_16 C4C NC FE ND 0.000 20.000 1 -DHE CONST_11 FE NC C1C C2C 180.000 0.000 0 -DHE CONST_12 FE NC C4C C3C 180.000 0.000 0 -DHE CONST_13 NC C4C C3C C2C 0.000 0.000 0 -DHE var_17 C4C C3C CAC CBC 50.019 20.000 1 -DHE var_18 C3C CAC CBC O1C -131.030 20.000 3 -DHE var_19 C4C C3C CGC HGC1 71.590 20.000 1 -DHE CONST_14 C4C C3C C2C C1C 0.000 0.000 0 -DHE CONST_15 C3C C2C C1C CHC 180.000 0.000 0 -DHE var_20 C2C C1C CHC C4B 180.000 20.000 1 -DHE var_21 C1C CHC C4B NB 0.000 20.000 1 -DHE var_22 C1A NA FE ND 0.000 20.000 1 -DHE CONST_16 FE NA C1A C2A 180.000 0.000 0 -DHE CONST_17 FE NA C4A C3A 180.000 0.000 0 -DHE CONST_18 NA C4A C3A C2A 0.000 0.000 0 -DHE var_23 C4A C3A CMA HMA1 -1.052 20.000 1 -DHE CONST_19 C4A C3A C2A CAA 180.000 0.000 0 -DHE CONST_20 C3A C2A C1A CHA 180.000 0.000 0 -DHE var_24 C3A C2A CAA CBA 95.970 20.000 2 -DHE var_25 C2A CAA CBA CGA -175.620 20.000 3 -DHE var_26 CAA CBA CGA O2A -175.109 20.000 3 +DHE sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +DHE sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +DHE sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +DHE sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +DHE sp2_sp2_3 CHB C1B NB C4B 180.000 5.0 1 +DHE sp2_sp2_4 CHC C4B NB C1B 180.000 5.0 1 +DHE sp2_sp2_5 CHB C1B C2B OMB 0.000 5.0 1 +DHE sp2_sp3_2 OMB C2B C3B CGB -60.000 20.0 6 +DHE sp3_sp3_2 CAB C3B CGB HGB1 60.000 10.0 3 +DHE sp3_sp3_3 CGB C3B CAB CBB 60.000 10.0 3 +DHE sp2_sp3_3 CHC C4B C3B CGB -60.000 20.0 6 +DHE sp2_sp2_6 NB C1B CHB C4A 0.000 5.0 2 +DHE sp2_sp2_7 NA C4A CHB C1B 0.000 5.0 2 +DHE sp2_sp3_4 O1B CBB CAB C3B 120.000 20.0 6 +DHE sp2_sp2_8 CHC C1C NC C4C 180.000 5.0 1 +DHE sp2_sp2_9 CHD C4C NC C1C 180.000 5.0 1 +DHE sp2_sp2_10 CHC C1C C2C OMC 0.000 5.0 1 +DHE sp2_sp3_5 OMC C2C C3C CGC -60.000 20.0 6 +DHE sp2_sp2_11 NB C4B CHC C1C 0.000 5.0 2 +DHE sp2_sp2_12 NC C1C CHC C4B 0.000 5.0 2 +DHE sp3_sp3_4 CAC C3C CGC HGC1 60.000 10.0 3 +DHE sp3_sp3_5 CGC C3C CAC CBC 60.000 10.0 3 +DHE sp2_sp3_6 CHD C4C C3C CGC -60.000 20.0 6 +DHE sp2_sp3_7 O1C CBC CAC C3C 120.000 20.0 6 +DHE const_0 CHD C1D ND C4D 180.000 0.0 1 +DHE const_1 CHA C4D ND C1D 180.000 0.0 1 +DHE const_2 CHD C1D C2D CMD 0.000 0.0 1 +DHE const_3 CMD C2D C3D CAD 0.000 0.0 1 +DHE sp2_sp3_8 C1D C2D CMD HMD1 150.000 20.0 6 +DHE sp2_sp2_13 NC C4C CHD C1D 0.000 5.0 2 +DHE sp2_sp2_14 ND C1D CHD C4C 0.000 5.0 2 +DHE const_4 CAD C3D C4D CHA 0.000 0.0 1 +DHE sp2_sp3_9 C2D C3D CAD CBD -90.000 20.0 6 +DHE sp3_sp3_6 C3D CAD CBD CGD 180.000 10.0 3 +DHE sp2_sp3_10 O1D CGD CBD CAD 120.000 20.0 6 +DHE const_5 CHA C1A NA C4A 180.000 0.0 1 +DHE const_6 CHB C4A NA C1A 180.000 0.0 1 +DHE const_7 CHA C1A C2A CAA 0.000 0.0 1 +DHE sp2_sp3_11 C1A C2A CAA CBA -90.000 20.0 6 +DHE const_8 CAA C2A C3A CMA 0.000 0.0 1 +DHE const_9 CMA C3A C4A CHB 0.000 0.0 1 +DHE sp2_sp3_12 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -512,90 +591,138 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -DHE chir_01 NA FE C1A C4A positiv -DHE chir_02 C3B C2B CGB CAB positiv -DHE chir_03 C3C C2C CGC CAC positiv -DHE chir_04 FE ND NB NC cross2 +DHE chir_1 C3B C2B C4B CAB negative +DHE chir_2 C3C C2C C4C CAC negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DHE plan-1 CHA 0.020 -DHE plan-1 C1A 0.020 -DHE plan-1 C4D 0.020 -DHE plan-1 HHA 0.020 -DHE plan-2 CHB 0.020 -DHE plan-2 C4A 0.020 -DHE plan-2 C1B 0.020 -DHE plan-2 HHB 0.020 -DHE plan-3 CHC 0.020 -DHE plan-3 C4B 0.020 -DHE plan-3 C1C 0.020 -DHE plan-3 HHC 0.020 -DHE plan-4 CHD 0.020 -DHE plan-4 C4C 0.020 -DHE plan-4 C1D 0.020 -DHE plan-4 HHD 0.020 -DHE plan-5 C1A 0.020 -DHE plan-5 CHA 0.020 -DHE plan-5 NA 0.020 -DHE plan-5 C2A 0.020 -DHE plan-5 C3A 0.020 -DHE plan-5 C4A 0.020 -DHE plan-5 CAA 0.020 -DHE plan-5 CMA 0.020 -DHE plan-5 CHB 0.020 -DHE plan-5 HHA 0.020 -DHE plan-5 HHB 0.020 -DHE plan-6 CGA 0.020 -DHE plan-6 CBA 0.020 -DHE plan-6 O1A 0.020 -DHE plan-6 O2A 0.020 -DHE plan-7 NB 0.020 -DHE plan-7 FE 0.020 -DHE plan-7 C1B 0.020 -DHE plan-7 C4B 0.020 -DHE plan-7 C2B 0.020 -DHE plan-7 C3B 0.020 -DHE plan-7 CHB 0.020 -DHE plan-7 OMB 0.020 -DHE plan-7 CHC 0.020 -DHE plan-7 HHB 0.020 -DHE plan-7 HHC 0.020 -DHE plan-8 CBB 0.020 -DHE plan-8 CAB 0.020 -DHE plan-8 O1B 0.020 -DHE plan-8 O2B 0.020 -DHE plan-9 NC 0.020 -DHE plan-9 FE 0.020 -DHE plan-9 C1C 0.020 -DHE plan-9 C4C 0.020 -DHE plan-9 C2C 0.020 -DHE plan-9 C3C 0.020 -DHE plan-9 CHC 0.020 -DHE plan-9 OMC 0.020 -DHE plan-9 CHD 0.020 -DHE plan-9 HHC 0.020 -DHE plan-9 HHD 0.020 -DHE plan-10 CBC 0.020 -DHE plan-10 CAC 0.020 -DHE plan-10 O1C 0.020 -DHE plan-10 O2C 0.020 -DHE plan-11 ND 0.020 -DHE plan-11 FE 0.020 -DHE plan-11 C1D 0.020 -DHE plan-11 C4D 0.020 -DHE plan-11 C2D 0.020 -DHE plan-11 C3D 0.020 -DHE plan-11 CHD 0.020 -DHE plan-11 CMD 0.020 -DHE plan-11 CAD 0.020 -DHE plan-11 CHA 0.020 -DHE plan-11 HHD 0.020 -DHE plan-11 HHA 0.020 -DHE plan-12 CGD 0.020 -DHE plan-12 CBD 0.020 -DHE plan-12 O1D 0.020 -DHE plan-12 O2D 0.020 +DHE plan-17 FE 0.060 +DHE plan-17 NA 0.060 +DHE plan-17 C1A 0.060 +DHE plan-17 C4A 0.060 +DHE plan-18 FE 0.060 +DHE plan-18 NB 0.060 +DHE plan-18 C1B 0.060 +DHE plan-18 C4B 0.060 +DHE plan-19 FE 0.060 +DHE plan-19 NC 0.060 +DHE plan-19 C1C 0.060 +DHE plan-19 C4C 0.060 +DHE plan-20 FE 0.060 +DHE plan-20 ND 0.060 +DHE plan-20 C1D 0.060 +DHE plan-20 C4D 0.060 +DHE plan-1 C1D 0.020 +DHE plan-1 C2D 0.020 +DHE plan-1 C3D 0.020 +DHE plan-1 C4D 0.020 +DHE plan-1 CAD 0.020 +DHE plan-1 CHA 0.020 +DHE plan-1 CHD 0.020 +DHE plan-1 CMD 0.020 +DHE plan-1 ND 0.020 +DHE plan-2 C1A 0.020 +DHE plan-2 C2A 0.020 +DHE plan-2 C3A 0.020 +DHE plan-2 C4A 0.020 +DHE plan-2 CAA 0.020 +DHE plan-2 CHA 0.020 +DHE plan-2 CHB 0.020 +DHE plan-2 CMA 0.020 +DHE plan-2 NA 0.020 +DHE plan-3 C1A 0.020 +DHE plan-3 C4D 0.020 +DHE plan-3 CHA 0.020 +DHE plan-3 HHA 0.020 +DHE plan-4 C1B 0.020 +DHE plan-4 C4A 0.020 +DHE plan-4 CHB 0.020 +DHE plan-4 HHB 0.020 +DHE plan-5 C1C 0.020 +DHE plan-5 C4B 0.020 +DHE plan-5 CHC 0.020 +DHE plan-5 HHC 0.020 +DHE plan-6 C1D 0.020 +DHE plan-6 C4C 0.020 +DHE plan-6 CHD 0.020 +DHE plan-6 HHD 0.020 +DHE plan-7 CBA 0.020 +DHE plan-7 CGA 0.020 +DHE plan-7 O1A 0.020 +DHE plan-7 O2A 0.020 +DHE plan-8 C1B 0.020 +DHE plan-8 C2B 0.020 +DHE plan-8 CHB 0.020 +DHE plan-8 NB 0.020 +DHE plan-9 C1B 0.020 +DHE plan-9 C2B 0.020 +DHE plan-9 C3B 0.020 +DHE plan-9 OMB 0.020 +DHE plan-10 CAB 0.020 +DHE plan-10 CBB 0.020 +DHE plan-10 O1B 0.020 +DHE plan-10 O2B 0.020 +DHE plan-11 C3B 0.020 +DHE plan-11 C4B 0.020 +DHE plan-11 CHC 0.020 +DHE plan-11 NB 0.020 +DHE plan-12 C1C 0.020 +DHE plan-12 C2C 0.020 +DHE plan-12 CHC 0.020 +DHE plan-12 NC 0.020 +DHE plan-13 C1C 0.020 +DHE plan-13 C2C 0.020 +DHE plan-13 C3C 0.020 +DHE plan-13 OMC 0.020 +DHE plan-14 CAC 0.020 +DHE plan-14 CBC 0.020 +DHE plan-14 O1C 0.020 +DHE plan-14 O2C 0.020 +DHE plan-15 C3C 0.020 +DHE plan-15 C4C 0.020 +DHE plan-15 CHD 0.020 +DHE plan-15 NC 0.020 +DHE plan-16 CBD 0.020 +DHE plan-16 CGD 0.020 +DHE plan-16 O1D 0.020 +DHE plan-16 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DHE ring-1 NB NO +DHE ring-1 C1B NO +DHE ring-1 C2B NO +DHE ring-1 C3B NO +DHE ring-1 C4B NO +DHE ring-2 NC NO +DHE ring-2 C1C NO +DHE ring-2 C2C NO +DHE ring-2 C3C NO +DHE ring-2 C4C NO +DHE ring-3 ND YES +DHE ring-3 C1D YES +DHE ring-3 C2D YES +DHE ring-3 C3D YES +DHE ring-3 C4D YES +DHE ring-4 NA YES +DHE ring-4 C1A YES +DHE ring-4 C2A YES +DHE ring-4 C3A YES +DHE ring-4 C4A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DHE acedrg 311 'dictionary generator' +DHE 'acedrg_database' 12 'data source' +DHE rdkit 2019.09.1 'Chemoinformatics tool' +DHE servalcat 0.4.93 'optimization tool' +DHE metalCoord 0.1.63 'metal coordination analysis' diff --git a/d/DOS.cif b/d/DOS.cif index af2c18ce9..69b1dd465 100644 --- a/d/DOS.cif +++ b/d/DOS.cif @@ -7,89 +7,68 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DOS DOS '. ' NON-POLYMER 71 30 . +DOS DOS "DELTA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE OSMIUM (II)" NON-POLYMER 48 29 . data_comp_DOS loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DOS HE21 H H 0.000 -0.343 0.643 0.417 -DOS NE2 N NH1 0.000 -0.730 -0.256 0.663 -DOS CD2 C CH2 0.000 -0.274 -1.083 1.658 -DOS HD22 H H 0.000 -0.359 -0.658 2.661 -DOS HD21 H H 0.000 0.745 -1.444 1.502 -DOS CE1 C CH2 0.000 -1.763 -0.840 0.081 -DOS HE11 H H 0.000 -1.497 -0.931 -0.974 -DOS HE12 H H 0.000 -2.596 -0.143 0.186 -DOS ND1 N N 0.000 -2.115 -2.025 0.553 -DOS CG C CH2 0.000 -1.142 -2.110 1.528 -DOS HG2 H H 0.000 -0.593 -3.025 1.296 -DOS HG1 H H 0.000 -1.692 -2.244 2.462 -DOS OS OS OS 2.000 -3.755 -3.272 0.123 -DOS N37 N N 0.000 -3.466 -4.405 1.842 -DOS C36 C CH2 0.000 -2.562 -4.153 2.836 -DOS H361 H H 0.000 -2.843 -3.155 3.177 -DOS H362 H H 0.000 -1.613 -4.099 2.298 -DOS C35 C CH2 0.000 -2.428 -5.000 3.932 -DOS H351 H H 0.000 -2.608 -4.356 4.796 -DOS H352 H H 0.000 -1.379 -5.301 3.916 -DOS C34 C CH2 0.000 -3.233 -6.124 4.017 -DOS H341 H H 0.000 -3.754 -6.010 4.969 -DOS H342 H H 0.000 -2.527 -6.955 4.086 -DOS C33 C CH2 0.000 -4.136 -6.375 3.030 -DOS H33B H H 0.000 -5.093 -6.426 3.554 -DOS H33A H H 0.000 -3.866 -7.371 2.671 -DOS C32 C CH1 0.000 -4.243 -5.497 1.940 -DOS H332 H H 0.000 -4.998 -4.912 2.485 -DOS C31 C CH1 0.000 -5.190 -5.703 0.848 -DOS H331 H H 0.000 -4.436 -6.287 0.302 -DOS C30 C CH2 0.000 -6.092 -6.777 0.755 -DOS H301 H H 0.000 -6.671 -6.712 1.679 -DOS H302 H H 0.000 -5.451 -7.660 0.791 -DOS C29 C CH2 0.000 -6.947 -6.873 -0.317 -DOS H291 H H 0.000 -7.939 -6.903 0.138 -DOS H292 H H 0.000 -6.718 -7.848 -0.751 -DOS C28 C CH2 0.000 -6.920 -5.905 -1.309 -DOS H281 H H 0.000 -7.936 -5.503 -1.341 -DOS H282 H H 0.000 -6.717 -6.451 -2.233 -DOS C27 C CH2 0.000 -6.009 -4.858 -1.177 -DOS H272 H H 0.000 -6.654 -3.977 -1.214 -DOS H271 H H 0.000 -5.434 -4.926 -2.103 -DOS N26 N N 0.000 -5.166 -4.756 -0.129 -DOS N13 N N 0.000 -2.316 -4.229 -1.023 -DOS C12 C CH2 0.000 -1.450 -5.180 -0.574 -DOS H121 H H 0.000 -2.110 -5.925 -0.126 -DOS H122 H H 0.000 -0.899 -4.662 0.214 -DOS C11 C CH2 0.000 -0.555 -5.807 -1.433 -DOS H111 H H 0.000 -0.789 -6.869 -1.337 -DOS H112 H H 0.000 0.424 -5.610 -0.991 -DOS C10 C CH2 0.000 -0.539 -5.454 -2.773 -DOS H101 H H 0.000 -0.723 -6.394 -3.297 -DOS H102 H H 0.000 0.489 -5.135 -2.952 -DOS C9 C CH2 0.000 -1.404 -4.496 -3.233 -DOS H92 H H 0.000 -1.966 -4.998 -4.023 -DOS H91 H H 0.000 -0.754 -3.738 -3.676 -DOS C8 C CH1 0.000 -2.299 -3.883 -2.336 -DOS H88 H H 0.000 -1.553 -3.104 -2.123 -DOS C7 C CH1 0.000 -3.261 -2.856 -2.732 -DOS H77 H H 0.000 -4.006 -3.636 -2.945 -DOS N2 N N 0.000 -4.050 -2.378 -1.727 -DOS C6 C C1 0.000 -3.410 -2.357 -4.035 -DOS H61 H H 0.000 -2.787 -2.732 -4.830 -DOS C5 C C1 0.000 -4.349 -1.393 -4.296 -DOS H51 H H 0.000 -4.465 -1.015 -5.298 -DOS C4 C CH2 0.000 -5.151 -0.903 -3.277 -DOS H41 H H 0.000 -6.174 -1.092 -3.610 -DOS H42 H H 0.000 -4.965 0.173 -3.268 -DOS C3 C CH2 0.000 -4.976 -1.418 -1.996 -DOS H32 H H 0.000 -5.972 -1.791 -1.745 -DOS H31 H H 0.000 -4.762 -0.527 -1.402 +DOS OS OS OS OS 1.00 22.762 2.049 48.853 +DOS N2 N2 N NRD6 1 24.249 2.960 47.736 +DOS C3 C3 C CR16 0 24.034 3.869 46.775 +DOS C4 C4 C CR16 0 25.028 4.379 45.976 +DOS C5 C5 C CR16 0 26.313 3.939 46.171 +DOS C6 C6 C CR16 0 26.567 3.005 47.154 +DOS C7 C7 C CR6 0 25.509 2.534 47.936 +DOS C8 C8 C CR6 0 25.649 1.519 49.022 +DOS C9 C9 C CR16 0 26.868 0.990 49.455 +DOS CG CG C CR15 0 23.527 3.477 51.545 +DOS C10 C10 C CR16 0 26.873 0.054 50.468 +DOS C11 C11 C CR16 0 25.684 -0.344 51.024 +DOS C12 C12 C CR16 0 24.521 0.212 50.546 +DOS N13 N13 N NRD6 1 24.483 1.127 49.568 +DOS N26 N26 N NRD6 1 22.463 0.425 47.548 +DOS C27 C27 C CR16 0 23.081 0.254 46.368 +DOS C28 C28 C CR16 0 22.877 -0.831 45.551 +DOS C29 C29 C CR16 0 21.993 -1.796 45.958 +DOS C30 C30 C CR16 0 21.339 -1.652 47.164 +DOS C31 C31 C CR6 0 21.595 -0.524 47.948 +DOS C32 C32 C CR6 0 20.949 -0.254 49.268 +DOS C33 C33 C CR16 0 20.030 -1.109 49.884 +DOS C34 C34 C CR16 0 19.497 -0.757 51.106 +DOS C35 C35 C CR16 0 19.878 0.422 51.692 +DOS C36 C36 C CR16 0 20.785 1.216 51.034 +DOS N37 N37 N NRD6 1 21.325 0.902 49.847 +DOS ND1 ND1 N NRD5 -1 23.100 3.575 50.247 +DOS CD2 CD2 C CR15 0 23.683 4.708 52.050 +DOS CE1 CE1 C CR15 0 23.010 4.901 50.007 +DOS NE2 NE2 N NRD5 0 23.362 5.625 51.090 +DOS H3 H3 H H 0 23.150 4.170 46.642 +DOS H4 H4 H H 0 24.831 5.017 45.309 +DOS H5 H5 H H 0 27.017 4.271 45.639 +DOS H6 H6 H H 0 27.445 2.698 47.295 +DOS H9 H9 H H 0 27.680 1.270 49.069 +DOS HG HG H H 0 23.683 2.673 52.008 +DOS H10 H10 H H 0 27.687 -0.311 50.773 +DOS H11 H11 H H 0 25.663 -0.984 51.716 +DOS H12 H12 H H 0 23.703 -0.060 50.930 +DOS H27 H27 H H 0 23.689 0.915 46.086 +DOS H28 H28 H H 0 23.335 -0.909 44.730 +DOS H29 H29 H H 0 21.831 -2.553 45.419 +DOS H30 H30 H H 0 20.731 -2.310 47.449 +DOS H33 H33 H H 0 19.774 -1.916 49.475 +DOS H34 H34 H H 0 18.875 -1.323 51.533 +DOS H35 H35 H H 0 19.526 0.683 52.527 +DOS H36 H36 H H 0 21.047 2.027 51.437 +DOS HD2 HD2 H H 0 23.969 4.910 52.925 +DOS HE1 HE1 H H 0 22.740 5.273 49.187 loop_ _chem_comp_tree.comp_id @@ -97,171 +76,203 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -DOS HE21 n/a NE2 START -DOS NE2 HE21 CE1 . -DOS CD2 NE2 HD21 . -DOS HD22 CD2 . . -DOS HD21 CD2 . . -DOS CE1 NE2 ND1 . -DOS HE11 CE1 . . -DOS HE12 CE1 . . -DOS ND1 CE1 OS . -DOS CG ND1 HG1 . -DOS HG2 CG . . -DOS HG1 CG . . -DOS OS ND1 N13 . -DOS N37 OS C32 . -DOS C36 N37 C35 . -DOS H361 C36 . . -DOS H362 C36 . . -DOS C35 C36 C34 . -DOS H351 C35 . . -DOS H352 C35 . . -DOS C34 C35 C33 . -DOS H341 C34 . . -DOS H342 C34 . . -DOS C33 C34 H33A . -DOS H33B C33 . . -DOS H33A C33 . . -DOS C32 N37 C31 . -DOS H332 C32 . . -DOS C31 C32 N26 . -DOS H331 C31 . . -DOS C30 C31 C29 . -DOS H301 C30 . . -DOS H302 C30 . . -DOS C29 C30 C28 . -DOS H291 C29 . . -DOS H292 C29 . . -DOS C28 C29 C27 . -DOS H281 C28 . . -DOS H282 C28 . . -DOS C27 C28 H271 . -DOS H272 C27 . . -DOS H271 C27 . . -DOS N26 C31 . . -DOS N13 OS C8 . -DOS C12 N13 C11 . -DOS H121 C12 . . -DOS H122 C12 . . -DOS C11 C12 C10 . -DOS H111 C11 . . -DOS H112 C11 . . -DOS C10 C11 C9 . -DOS H101 C10 . . -DOS H102 C10 . . -DOS C9 C10 H91 . -DOS H92 C9 . . -DOS H91 C9 . . -DOS C8 N13 C7 . -DOS H88 C8 . . -DOS C7 C8 C6 . -DOS H77 C7 . . -DOS N2 C7 . . -DOS C6 C7 C5 . -DOS H61 C6 . . -DOS C5 C6 C4 . -DOS H51 C5 . . -DOS C4 C5 C3 . -DOS H41 C4 . . -DOS H42 C4 . . -DOS C3 C4 H31 . -DOS H32 C3 . . -DOS H31 C3 . END -DOS OS N2 . ADD -DOS OS N26 . ADD -DOS N2 C3 . ADD -DOS C8 C9 . ADD -DOS N26 C27 . ADD -DOS C32 C33 . ADD -DOS CG CD2 . ADD +DOS HE21 n/a NE2 START +DOS NE2 HE21 CE1 . +DOS CD2 NE2 HD21 . +DOS HD22 CD2 . . +DOS HD21 CD2 . . +DOS CE1 NE2 ND1 . +DOS HE11 CE1 . . +DOS HE12 CE1 . . +DOS ND1 CE1 OS . +DOS CG ND1 HG1 . +DOS HG2 CG . . +DOS HG1 CG . . +DOS OS ND1 N13 . +DOS N37 OS C32 . +DOS C36 N37 C35 . +DOS H361 C36 . . +DOS H362 C36 . . +DOS C35 C36 C34 . +DOS H351 C35 . . +DOS H352 C35 . . +DOS C34 C35 C33 . +DOS H341 C34 . . +DOS H342 C34 . . +DOS C33 C34 H33A . +DOS H33B C33 . . +DOS H33A C33 . . +DOS C32 N37 C31 . +DOS H332 C32 . . +DOS C31 C32 N26 . +DOS H331 C31 . . +DOS C30 C31 C29 . +DOS H301 C30 . . +DOS H302 C30 . . +DOS C29 C30 C28 . +DOS H291 C29 . . +DOS H292 C29 . . +DOS C28 C29 C27 . +DOS H281 C28 . . +DOS H282 C28 . . +DOS C27 C28 H271 . +DOS H272 C27 . . +DOS H271 C27 . . +DOS N26 C31 . . +DOS N13 OS C8 . +DOS C12 N13 C11 . +DOS H121 C12 . . +DOS H122 C12 . . +DOS C11 C12 C10 . +DOS H111 C11 . . +DOS H112 C11 . . +DOS C10 C11 C9 . +DOS H101 C10 . . +DOS H102 C10 . . +DOS C9 C10 H91 . +DOS H92 C9 . . +DOS H91 C9 . . +DOS C8 N13 C7 . +DOS H88 C8 . . +DOS C7 C8 C6 . +DOS H77 C7 . . +DOS N2 C7 . . +DOS C6 C7 C5 . +DOS H61 C6 . . +DOS C5 C6 C4 . +DOS H51 C5 . . +DOS C4 C5 C3 . +DOS H41 C4 . . +DOS H42 C4 . . +DOS C3 C4 H31 . +DOS H32 C3 . . +DOS H31 C3 . END +DOS OS N2 . ADD +DOS OS N26 . ADD +DOS N2 C3 . ADD +DOS C8 C9 . ADD +DOS N26 C27 . ADD +DOS C32 C33 . ADD +DOS CG CD2 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DOS N2 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +DOS C3 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +DOS C4 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +DOS C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +DOS C6 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +DOS C7 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +DOS C8 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +DOS C9 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +DOS CG C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +DOS C10 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +DOS C11 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +DOS C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +DOS N13 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +DOS N26 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +DOS C27 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +DOS C28 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +DOS C29 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +DOS C30 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +DOS C31 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +DOS C32 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +DOS C33 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +DOS C34 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +DOS C35 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +DOS C36 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +DOS N37 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +DOS ND1 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +DOS CD2 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +DOS CE1 C[5a](N[5a]C[5a])2(H){2|H<1>} +DOS NE2 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +DOS H3 H(C[6a]C[6a]N[6a]) +DOS H4 H(C[6a]C[6a]2) +DOS H5 H(C[6a]C[6a]2) +DOS H6 H(C[6a]C[6a]2) +DOS H9 H(C[6a]C[6a]2) +DOS HG H(C[5a]C[5a]N[5a]) +DOS H10 H(C[6a]C[6a]2) +DOS H11 H(C[6a]C[6a]2) +DOS H12 H(C[6a]C[6a]N[6a]) +DOS H27 H(C[6a]C[6a]N[6a]) +DOS H28 H(C[6a]C[6a]2) +DOS H29 H(C[6a]C[6a]2) +DOS H30 H(C[6a]C[6a]2) +DOS H33 H(C[6a]C[6a]2) +DOS H34 H(C[6a]C[6a]2) +DOS H35 H(C[6a]C[6a]2) +DOS H36 H(C[6a]C[6a]N[6a]) +DOS HD2 H(C[5a]C[5a]N[5a]) +DOS HE1 H(C[5a]N[5a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DOS OS N2 single 2.075 0.020 2.075 0.020 -DOS N13 OS single 2.073 0.020 2.073 0.020 -DOS OS N26 single 2.064 0.020 2.064 0.020 -DOS N37 OS single 2.079 0.020 2.079 0.020 -DOS OS ND1 single 2.105 0.020 2.105 0.020 -DOS N2 C3 single 1.455 0.020 1.455 0.020 -DOS N2 C7 single 1.455 0.020 1.455 0.020 -DOS C3 C4 single 1.524 0.020 1.524 0.020 -DOS H31 C3 single 1.089 0.010 0.989 0.005 -DOS H32 C3 single 1.089 0.010 0.989 0.005 -DOS C4 C5 single 1.510 0.020 1.510 0.020 -DOS H41 C4 single 1.089 0.010 0.989 0.005 -DOS H42 C4 single 1.089 0.010 0.989 0.005 -DOS C5 C6 double 1.330 0.020 1.330 0.020 -DOS H51 C5 single 1.082 0.013 0.975 0.010 -DOS C6 C7 single 1.510 0.020 1.510 0.020 -DOS H61 C6 single 1.082 0.013 0.975 0.010 -DOS C7 C8 single 1.524 0.020 1.524 0.020 -DOS H77 C7 single 1.089 0.010 0.989 0.005 -DOS C8 C9 single 1.524 0.020 1.524 0.020 -DOS C8 N13 single 1.455 0.020 1.455 0.020 -DOS H88 C8 single 1.089 0.010 0.989 0.005 -DOS C9 C10 single 1.524 0.020 1.524 0.020 -DOS H91 C9 single 1.089 0.010 0.989 0.005 -DOS H92 C9 single 1.089 0.010 0.989 0.005 -DOS C10 C11 single 1.524 0.020 1.524 0.020 -DOS H101 C10 single 1.089 0.010 0.989 0.005 -DOS H102 C10 single 1.089 0.010 0.989 0.005 -DOS C11 C12 single 1.524 0.020 1.524 0.020 -DOS H111 C11 single 1.089 0.010 0.989 0.005 -DOS H112 C11 single 1.089 0.010 0.989 0.005 -DOS C12 N13 single 1.455 0.020 1.455 0.020 -DOS H121 C12 single 1.089 0.010 0.989 0.005 -DOS H122 C12 single 1.089 0.010 0.989 0.005 -DOS N26 C27 single 1.455 0.020 1.455 0.020 -DOS N26 C31 single 1.455 0.020 1.455 0.020 -DOS C27 C28 single 1.524 0.020 1.524 0.020 -DOS H271 C27 single 1.089 0.010 0.989 0.005 -DOS H272 C27 single 1.089 0.010 0.989 0.005 -DOS C28 C29 single 1.524 0.020 1.524 0.020 -DOS H281 C28 single 1.089 0.010 0.989 0.005 -DOS H282 C28 single 1.089 0.010 0.989 0.005 -DOS C29 C30 single 1.524 0.020 1.524 0.020 -DOS H291 C29 single 1.089 0.010 0.989 0.005 -DOS H292 C29 single 1.089 0.010 0.989 0.005 -DOS C30 C31 single 1.524 0.020 1.524 0.020 -DOS H301 C30 single 1.089 0.010 0.989 0.005 -DOS H302 C30 single 1.089 0.010 0.989 0.005 -DOS C31 C32 single 1.524 0.020 1.524 0.020 -DOS H331 C31 single 1.089 0.010 0.989 0.005 -DOS C32 C33 single 1.524 0.020 1.524 0.020 -DOS C32 N37 single 1.455 0.020 1.455 0.020 -DOS H332 C32 single 1.089 0.010 0.989 0.005 -DOS C33 C34 single 1.524 0.020 1.524 0.020 -DOS H33A C33 single 1.089 0.010 0.989 0.005 -DOS H33B C33 single 1.089 0.010 0.989 0.005 -DOS C34 C35 single 1.524 0.020 1.524 0.020 -DOS H341 C34 single 1.089 0.010 0.989 0.005 -DOS H342 C34 single 1.089 0.010 0.989 0.005 -DOS C35 C36 single 1.524 0.020 1.524 0.020 -DOS H351 C35 single 1.089 0.010 0.989 0.005 -DOS H352 C35 single 1.089 0.010 0.989 0.005 -DOS C36 N37 single 1.455 0.020 1.455 0.020 -DOS H361 C36 single 1.089 0.010 0.989 0.005 -DOS H362 C36 single 1.089 0.010 0.989 0.005 -DOS CG CD2 single 1.524 0.020 1.524 0.020 -DOS CG ND1 single 1.455 0.020 1.455 0.020 -DOS HG1 CG single 1.089 0.010 0.989 0.005 -DOS HG2 CG single 1.089 0.010 0.989 0.005 -DOS CD2 NE2 single 1.450 0.020 1.450 0.020 -DOS HD21 CD2 single 1.089 0.010 0.989 0.005 -DOS HD22 CD2 single 1.089 0.010 0.989 0.005 -DOS ND1 CE1 single 1.455 0.020 1.455 0.020 -DOS CE1 NE2 single 1.450 0.020 1.450 0.020 -DOS HE11 CE1 single 1.089 0.010 0.989 0.005 -DOS HE12 CE1 single 1.089 0.010 0.989 0.005 -DOS NE2 HE21 single 1.036 0.016 0.914 0.007 +DOS OS N13 SINGLE n 2.06 0.06 2.06 0.06 +DOS OS N37 SINGLE n 2.06 0.06 2.06 0.06 +DOS OS ND1 SINGLE n 2.06 0.06 2.06 0.06 +DOS N2 OS SINGLE n 2.06 0.06 2.06 0.06 +DOS N26 OS SINGLE n 2.06 0.06 2.06 0.06 +DOS N2 C7 DOUBLE y 1.344 0.0153 1.344 0.0153 +DOS N2 C3 SINGLE y 1.341 0.0174 1.341 0.0174 +DOS C3 C4 DOUBLE y 1.376 0.0147 1.376 0.0147 +DOS C4 C5 SINGLE y 1.373 0.0140 1.373 0.0140 +DOS C5 C6 DOUBLE y 1.379 0.0146 1.379 0.0146 +DOS C6 C7 SINGLE y 1.384 0.0155 1.384 0.0155 +DOS C7 C8 SINGLE n 1.483 0.0121 1.483 0.0121 +DOS C8 C9 DOUBLE y 1.384 0.0155 1.384 0.0155 +DOS C8 N13 SINGLE y 1.344 0.0153 1.344 0.0153 +DOS C9 C10 SINGLE y 1.379 0.0146 1.379 0.0146 +DOS CG CD2 DOUBLE y 1.345 0.0182 1.345 0.0182 +DOS C10 C11 DOUBLE y 1.373 0.0140 1.373 0.0140 +DOS C11 C12 SINGLE y 1.376 0.0147 1.376 0.0147 +DOS C12 N13 DOUBLE y 1.341 0.0174 1.341 0.0174 +DOS N26 C31 DOUBLE y 1.344 0.0153 1.344 0.0153 +DOS N26 C27 SINGLE y 1.341 0.0174 1.341 0.0174 +DOS C27 C28 DOUBLE y 1.376 0.0147 1.376 0.0147 +DOS C28 C29 SINGLE y 1.373 0.0140 1.373 0.0140 +DOS C29 C30 DOUBLE y 1.379 0.0146 1.379 0.0146 +DOS C30 C31 SINGLE y 1.384 0.0155 1.384 0.0155 +DOS C31 C32 SINGLE n 1.483 0.0121 1.483 0.0121 +DOS C32 N37 SINGLE y 1.344 0.0153 1.344 0.0153 +DOS C32 C33 DOUBLE y 1.384 0.0155 1.384 0.0155 +DOS C33 C34 SINGLE y 1.379 0.0146 1.379 0.0146 +DOS C34 C35 DOUBLE y 1.373 0.0140 1.373 0.0140 +DOS C35 C36 SINGLE y 1.376 0.0147 1.376 0.0147 +DOS C36 N37 DOUBLE y 1.341 0.0174 1.341 0.0174 +DOS CG ND1 SINGLE y 1.369 0.0200 1.369 0.0200 +DOS ND1 CE1 SINGLE y 1.348 0.0131 1.348 0.0131 +DOS CE1 NE2 DOUBLE y 1.348 0.0131 1.348 0.0131 +DOS CD2 NE2 SINGLE y 1.369 0.0200 1.369 0.0200 +DOS C3 H3 SINGLE n 1.085 0.0150 0.944 0.0200 +DOS C4 H4 SINGLE n 1.085 0.0150 0.943 0.0187 +DOS C5 H5 SINGLE n 1.085 0.0150 0.943 0.0195 +DOS C6 H6 SINGLE n 1.085 0.0150 0.944 0.0200 +DOS C9 H9 SINGLE n 1.085 0.0150 0.944 0.0200 +DOS CG HG SINGLE n 1.085 0.0150 0.942 0.0200 +DOS C10 H10 SINGLE n 1.085 0.0150 0.943 0.0195 +DOS C11 H11 SINGLE n 1.085 0.0150 0.943 0.0187 +DOS C12 H12 SINGLE n 1.085 0.0150 0.944 0.0200 +DOS C27 H27 SINGLE n 1.085 0.0150 0.944 0.0200 +DOS C28 H28 SINGLE n 1.085 0.0150 0.943 0.0187 +DOS C29 H29 SINGLE n 1.085 0.0150 0.943 0.0195 +DOS C30 H30 SINGLE n 1.085 0.0150 0.944 0.0200 +DOS C33 H33 SINGLE n 1.085 0.0150 0.944 0.0200 +DOS C34 H34 SINGLE n 1.085 0.0150 0.943 0.0195 +DOS C35 H35 SINGLE n 1.085 0.0150 0.943 0.0187 +DOS C36 H36 SINGLE n 1.085 0.0150 0.944 0.0200 +DOS CD2 HD2 SINGLE n 1.085 0.0150 0.942 0.0200 +DOS CE1 HE1 SINGLE n 1.085 0.0150 0.940 0.0200 loop_ _chem_comp_angle.comp_id @@ -270,166 +281,101 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DOS HE21 NE2 CD2 118.500 3.000 -DOS HE21 NE2 CE1 118.500 3.000 -DOS CD2 NE2 CE1 120.000 3.000 -DOS NE2 CD2 HD22 109.470 3.000 -DOS NE2 CD2 HD21 109.470 3.000 -DOS NE2 CD2 CG 112.000 3.000 -DOS HD22 CD2 HD21 107.900 3.000 -DOS HD22 CD2 CG 109.470 3.000 -DOS HD21 CD2 CG 109.470 3.000 -DOS NE2 CE1 HE11 109.470 3.000 -DOS NE2 CE1 HE12 109.470 3.000 -DOS NE2 CE1 ND1 109.500 3.000 -DOS HE11 CE1 HE12 107.900 3.000 -DOS HE11 CE1 ND1 109.470 3.000 -DOS HE12 CE1 ND1 109.470 3.000 -DOS CE1 ND1 CG 120.000 3.000 -DOS CE1 ND1 OS 120.000 3.000 -DOS CG ND1 OS 120.000 3.000 -DOS ND1 CG HG2 109.470 3.000 -DOS ND1 CG HG1 109.470 3.000 -DOS ND1 CG CD2 105.000 3.000 -DOS HG2 CG HG1 107.900 3.000 -DOS HG2 CG CD2 109.470 3.000 -DOS HG1 CG CD2 109.470 3.000 -DOS ND1 OS N37 90.000 3.000 -DOS ND1 OS N13 90.000 3.000 -DOS ND1 OS N2 90.000 3.000 -DOS ND1 OS N26 180.000 3.000 -DOS N37 OS N13 90.000 3.000 -DOS N2 OS N26 90.000 3.000 -DOS N37 OS N2 180.000 3.000 -DOS N13 OS N2 90.000 3.000 -DOS N37 OS N26 90.000 3.000 -DOS N13 OS N26 90.000 3.000 -DOS OS N37 C36 120.000 3.000 -DOS OS N37 C32 120.000 3.000 -DOS C36 N37 C32 112.000 3.000 -DOS N37 C36 H361 109.470 3.000 -DOS N37 C36 H362 109.470 3.000 -DOS N37 C36 C35 105.000 3.000 -DOS H361 C36 H362 107.900 3.000 -DOS H361 C36 C35 109.470 3.000 -DOS H362 C36 C35 109.470 3.000 -DOS C36 C35 H351 109.470 3.000 -DOS C36 C35 H352 109.470 3.000 -DOS C36 C35 C34 111.000 3.000 -DOS H351 C35 H352 107.900 3.000 -DOS H351 C35 C34 109.470 3.000 -DOS H352 C35 C34 109.470 3.000 -DOS C35 C34 H341 109.470 3.000 -DOS C35 C34 H342 109.470 3.000 -DOS C35 C34 C33 111.000 3.000 -DOS H341 C34 H342 107.900 3.000 -DOS H341 C34 C33 109.470 3.000 -DOS H342 C34 C33 109.470 3.000 -DOS C34 C33 H33B 109.470 3.000 -DOS C34 C33 H33A 109.470 3.000 -DOS C34 C33 C32 111.000 3.000 -DOS H33B C33 H33A 107.900 3.000 -DOS H33B C33 C32 109.470 3.000 -DOS H33A C33 C32 109.470 3.000 -DOS N37 C32 H332 109.470 3.000 -DOS N37 C32 C31 105.000 3.000 -DOS N37 C32 C33 105.000 3.000 -DOS H332 C32 C31 108.340 3.000 -DOS H332 C32 C33 108.340 3.000 -DOS C31 C32 C33 111.000 3.000 -DOS C32 C31 H331 108.340 3.000 -DOS C32 C31 C30 111.000 3.000 -DOS C32 C31 N26 105.000 3.000 -DOS H331 C31 C30 108.340 3.000 -DOS H331 C31 N26 109.470 3.000 -DOS C30 C31 N26 105.000 3.000 -DOS C31 C30 H301 109.470 3.000 -DOS C31 C30 H302 109.470 3.000 -DOS C31 C30 C29 111.000 3.000 -DOS H301 C30 H302 107.900 3.000 -DOS H301 C30 C29 109.470 3.000 -DOS H302 C30 C29 109.470 3.000 -DOS C30 C29 H291 109.470 3.000 -DOS C30 C29 H292 109.470 3.000 -DOS C30 C29 C28 111.000 3.000 -DOS H291 C29 H292 107.900 3.000 -DOS H291 C29 C28 109.470 3.000 -DOS H292 C29 C28 109.470 3.000 -DOS C29 C28 H281 109.470 3.000 -DOS C29 C28 H282 109.470 3.000 -DOS C29 C28 C27 111.000 3.000 -DOS H281 C28 H282 107.900 3.000 -DOS H281 C28 C27 109.470 3.000 -DOS H282 C28 C27 109.470 3.000 -DOS C28 C27 H272 109.470 3.000 -DOS C28 C27 H271 109.470 3.000 -DOS C28 C27 N26 105.000 3.000 -DOS H272 C27 H271 107.900 3.000 -DOS H272 C27 N26 109.470 3.000 -DOS H271 C27 N26 109.470 3.000 -DOS C31 N26 OS 120.000 3.000 -DOS C31 N26 C27 112.000 3.000 -DOS OS N26 C27 120.000 3.000 -DOS OS N13 C12 120.000 3.000 -DOS OS N13 C8 120.000 3.000 -DOS C12 N13 C8 112.000 3.000 -DOS N13 C12 H121 109.470 3.000 -DOS N13 C12 H122 109.470 3.000 -DOS N13 C12 C11 105.000 3.000 -DOS H121 C12 H122 107.900 3.000 -DOS H121 C12 C11 109.470 3.000 -DOS H122 C12 C11 109.470 3.000 -DOS C12 C11 H111 109.470 3.000 -DOS C12 C11 H112 109.470 3.000 -DOS C12 C11 C10 111.000 3.000 -DOS H111 C11 H112 107.900 3.000 -DOS H111 C11 C10 109.470 3.000 -DOS H112 C11 C10 109.470 3.000 -DOS C11 C10 H101 109.470 3.000 -DOS C11 C10 H102 109.470 3.000 -DOS C11 C10 C9 111.000 3.000 -DOS H101 C10 H102 107.900 3.000 -DOS H101 C10 C9 109.470 3.000 -DOS H102 C10 C9 109.470 3.000 -DOS C10 C9 H92 109.470 3.000 -DOS C10 C9 H91 109.470 3.000 -DOS C10 C9 C8 111.000 3.000 -DOS H92 C9 H91 107.900 3.000 -DOS H92 C9 C8 109.470 3.000 -DOS H91 C9 C8 109.470 3.000 -DOS N13 C8 H88 109.470 3.000 -DOS N13 C8 C7 105.000 3.000 -DOS N13 C8 C9 105.000 3.000 -DOS H88 C8 C7 108.340 3.000 -DOS H88 C8 C9 108.340 3.000 -DOS C7 C8 C9 111.000 3.000 -DOS C8 C7 H77 108.340 3.000 -DOS C8 C7 N2 105.000 3.000 -DOS C8 C7 C6 109.470 3.000 -DOS H77 C7 N2 109.470 3.000 -DOS H77 C7 C6 108.810 3.000 -DOS N2 C7 C6 111.600 3.000 -DOS C7 N2 OS 120.000 3.000 -DOS C7 N2 C3 112.000 3.000 -DOS OS N2 C3 120.000 3.000 -DOS C7 C6 H61 120.000 3.000 -DOS C7 C6 C5 120.000 3.000 -DOS H61 C6 C5 120.000 3.000 -DOS C6 C5 H51 120.000 3.000 -DOS C6 C5 C4 120.000 3.000 -DOS H51 C5 C4 120.000 3.000 -DOS C5 C4 H41 109.470 3.000 -DOS C5 C4 H42 109.470 3.000 -DOS C5 C4 C3 109.470 3.000 -DOS H41 C4 H42 107.900 3.000 -DOS H41 C4 C3 109.470 3.000 -DOS H42 C4 C3 109.470 3.000 -DOS C4 C3 H32 109.470 3.000 -DOS C4 C3 H31 109.470 3.000 -DOS C4 C3 N2 105.000 3.000 -DOS H32 C3 H31 107.900 3.000 -DOS H32 C3 N2 109.470 3.000 -DOS H31 C3 N2 109.470 3.000 +DOS OS N13 C8 121.2895 5.0 +DOS OS N13 C12 121.2895 5.0 +DOS OS N37 C32 121.2895 5.0 +DOS OS N37 C36 121.2895 5.0 +DOS OS ND1 CG 127.7945 5.0 +DOS OS ND1 CE1 127.7945 5.0 +DOS OS N2 C7 121.2895 5.0 +DOS OS N2 C3 121.2895 5.0 +DOS OS N26 C31 121.2895 5.0 +DOS OS N26 C27 121.2895 5.0 +DOS C7 N2 C3 117.421 1.50 +DOS N2 C3 C4 123.665 1.50 +DOS N2 C3 H3 117.868 1.86 +DOS C4 C3 H3 118.470 1.50 +DOS C3 C4 C5 118.494 1.50 +DOS C3 C4 H4 120.683 1.50 +DOS C5 C4 H4 120.818 1.50 +DOS C4 C5 C6 119.277 1.50 +DOS C4 C5 H5 120.455 1.50 +DOS C6 C5 H5 120.268 1.50 +DOS C5 C6 C7 119.060 1.50 +DOS C5 C6 H6 120.573 1.50 +DOS C7 C6 H6 120.367 1.50 +DOS N2 C7 C6 122.085 1.50 +DOS N2 C7 C8 116.581 1.50 +DOS C6 C7 C8 121.334 1.50 +DOS C7 C8 C9 121.334 1.50 +DOS C7 C8 N13 116.581 1.50 +DOS C9 C8 N13 122.085 1.50 +DOS C8 C9 C10 119.060 1.50 +DOS C8 C9 H9 120.367 1.50 +DOS C10 C9 H9 120.573 1.50 +DOS CD2 CG ND1 110.142 3.00 +DOS CD2 CG HG 125.351 1.50 +DOS ND1 CG HG 124.507 2.79 +DOS C9 C10 C11 119.277 1.50 +DOS C9 C10 H10 120.268 1.50 +DOS C11 C10 H10 120.455 1.50 +DOS C10 C11 C12 118.494 1.50 +DOS C10 C11 H11 120.818 1.50 +DOS C12 C11 H11 120.683 1.50 +DOS C11 C12 N13 123.665 1.50 +DOS C11 C12 H12 118.470 1.50 +DOS N13 C12 H12 117.868 1.86 +DOS C8 N13 C12 117.421 1.50 +DOS C31 N26 C27 117.421 1.50 +DOS N26 C27 C28 123.665 1.50 +DOS N26 C27 H27 117.868 1.86 +DOS C28 C27 H27 118.470 1.50 +DOS C27 C28 C29 118.494 1.50 +DOS C27 C28 H28 120.683 1.50 +DOS C29 C28 H28 120.818 1.50 +DOS C28 C29 C30 119.277 1.50 +DOS C28 C29 H29 120.455 1.50 +DOS C30 C29 H29 120.268 1.50 +DOS C29 C30 C31 119.060 1.50 +DOS C29 C30 H30 120.573 1.50 +DOS C31 C30 H30 120.367 1.50 +DOS N26 C31 C30 122.085 1.50 +DOS N26 C31 C32 116.581 1.50 +DOS C30 C31 C32 121.334 1.50 +DOS C31 C32 N37 116.581 1.50 +DOS C31 C32 C33 121.334 1.50 +DOS N37 C32 C33 122.085 1.50 +DOS C32 C33 C34 119.060 1.50 +DOS C32 C33 H33 120.367 1.50 +DOS C34 C33 H33 120.573 1.50 +DOS C33 C34 C35 119.277 1.50 +DOS C33 C34 H34 120.268 1.50 +DOS C35 C34 H34 120.455 1.50 +DOS C34 C35 C36 118.494 1.50 +DOS C34 C35 H35 120.818 1.50 +DOS C36 C35 H35 120.683 1.50 +DOS C35 C36 N37 123.665 1.50 +DOS C35 C36 H36 118.470 1.50 +DOS N37 C36 H36 117.868 1.86 +DOS C32 N37 C36 117.421 1.50 +DOS CG ND1 CE1 104.411 3.00 +DOS CG CD2 NE2 110.142 3.00 +DOS CG CD2 HD2 125.351 1.50 +DOS NE2 CD2 HD2 124.507 2.79 +DOS ND1 CE1 NE2 110.895 1.58 +DOS ND1 CE1 HE1 124.553 1.50 +DOS NE2 CE1 HE1 124.553 1.50 +DOS CE1 NE2 CD2 104.411 3.00 +DOS N26 OS N37 90.23 8.35 +DOS N26 OS N2 90.23 8.35 +DOS N26 OS N13 90.23 8.35 +DOS N26 OS ND1 174.37 9.37 +DOS N37 OS N2 174.37 9.37 +DOS N37 OS N13 90.23 8.35 +DOS N37 OS ND1 90.23 8.35 +DOS N2 OS N13 90.23 8.35 +DOS N2 OS ND1 90.23 8.35 +DOS N13 OS ND1 90.23 8.35 loop_ _chem_comp_tor.comp_id @@ -441,98 +387,158 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DOS var_1 HE21 NE2 CD2 CG -120.000 20.000 3 -DOS var_2 HE21 NE2 CE1 ND1 120.000 20.000 3 -DOS var_3 NE2 CE1 ND1 OS 180.000 20.000 1 -DOS var_4 CE1 ND1 CG CD2 0.000 20.000 1 -DOS var_5 ND1 CG CD2 NE2 0.000 20.000 3 -DOS var_6 CE1 ND1 OS N13 0.000 20.000 1 -DOS var_7 C7 N2 OS N13 0.000 20.000 1 -DOS var_8 C31 N26 OS N37 0.000 20.000 1 -DOS var_9 C32 N37 OS N26 0.000 20.000 1 -DOS var_10 OS N37 C36 C35 180.000 20.000 1 -DOS var_11 N37 C36 C35 C34 0.000 20.000 3 -DOS var_12 C36 C35 C34 C33 0.000 20.000 3 -DOS var_13 C35 C34 C33 C32 0.000 20.000 3 -DOS var_14 OS N37 C32 C31 0.000 20.000 3 -DOS var_15 N37 C32 C33 C34 0.000 20.000 3 -DOS var_16 N37 C32 C31 N26 0.000 20.000 3 -DOS var_17 C32 C31 C30 C29 180.000 20.000 3 -DOS var_18 C31 C30 C29 C28 0.000 20.000 3 -DOS var_19 C30 C29 C28 C27 0.000 20.000 3 -DOS var_20 C29 C28 C27 N26 0.000 20.000 3 -DOS var_21 C32 C31 N26 OS 0.000 20.000 3 -DOS var_22 C31 N26 C27 C28 0.000 20.000 1 -DOS var_23 C8 N13 OS N2 0.000 20.000 1 -DOS var_24 OS N13 C12 C11 180.000 20.000 1 -DOS var_25 N13 C12 C11 C10 0.000 20.000 3 -DOS var_26 C12 C11 C10 C9 0.000 20.000 3 -DOS var_27 C11 C10 C9 C8 0.000 20.000 3 -DOS var_28 OS N13 C8 C7 0.000 20.000 3 -DOS var_29 N13 C8 C9 C10 0.000 20.000 3 -DOS var_30 N13 C8 C7 C6 180.000 20.000 3 -DOS var_31 C8 C7 N2 OS 0.000 20.000 3 -DOS var_32 C7 N2 C3 C4 0.000 20.000 1 -DOS var_33 C8 C7 C6 C5 180.000 20.000 1 -DOS var_34 C7 C6 C5 C4 0.000 20.000 1 -DOS var_35 C6 C5 C4 C3 0.000 20.000 1 -DOS var_36 C5 C4 C3 N2 0.000 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -DOS chir_01 C7 N2 C6 C8 negativ . . . . . -DOS chir_02 C8 C7 C9 N13 positiv . . . . . -DOS chir_03 C31 N26 C30 C32 positiv . . . . . -DOS chir_04 C32 C31 C33 N37 negativ . . . . . -DOS chir_05 OS ND1 N26 N13 cross4 N2 . N37 . . +DOS const_0 C4 C3 N2 C7 0.000 0.0 1 +DOS const_1 C6 C7 N2 C3 0.000 0.0 1 +DOS const_2 C10 C11 C12 N13 0.000 0.0 1 +DOS const_3 C11 C12 N13 C8 0.000 0.0 1 +DOS const_4 C28 C27 N26 C31 0.000 0.0 1 +DOS const_5 C30 C31 N26 C27 0.000 0.0 1 +DOS const_6 N26 C27 C28 C29 0.000 0.0 1 +DOS const_7 C27 C28 C29 C30 0.000 0.0 1 +DOS const_8 C28 C29 C30 C31 0.000 0.0 1 +DOS const_9 C29 C30 C31 N26 0.000 0.0 1 +DOS sp2_sp2_1 N26 C31 C32 N37 180.000 5.0 2 +DOS const_10 C31 C32 C33 C34 180.000 0.0 1 +DOS const_11 C31 C32 N37 C36 180.000 0.0 1 +DOS const_12 N2 C3 C4 C5 0.000 0.0 1 +DOS const_13 C32 C33 C34 C35 0.000 0.0 1 +DOS const_14 C33 C34 C35 C36 0.000 0.0 1 +DOS const_15 C34 C35 C36 N37 0.000 0.0 1 +DOS const_16 C35 C36 N37 C32 0.000 0.0 1 +DOS const_17 NE2 CE1 ND1 CG 0.000 0.0 1 +DOS const_18 CG CD2 NE2 CE1 0.000 0.0 1 +DOS const_19 ND1 CE1 NE2 CD2 0.000 0.0 1 +DOS const_20 C3 C4 C5 C6 0.000 0.0 1 +DOS const_21 C4 C5 C6 C7 0.000 0.0 1 +DOS const_22 C5 C6 C7 N2 0.000 0.0 1 +DOS sp2_sp2_2 N2 C7 C8 C9 0.000 5.0 2 +DOS const_23 C7 C8 N13 C12 180.000 0.0 1 +DOS const_24 C7 C8 C9 C10 180.000 0.0 1 +DOS const_25 C11 C10 C9 C8 0.000 0.0 1 +DOS const_26 CD2 CG ND1 CE1 0.000 0.0 1 +DOS const_27 NE2 CD2 CG ND1 0.000 0.0 1 +DOS const_28 C9 C10 C11 C12 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DOS plan-1 N2 0.020 -DOS plan-1 OS 0.020 -DOS plan-1 C3 0.020 -DOS plan-1 C7 0.020 -DOS plan-2 C5 0.020 -DOS plan-2 C4 0.020 -DOS plan-2 C6 0.020 -DOS plan-2 H51 0.020 -DOS plan-2 H61 0.020 -DOS plan-3 C6 0.020 -DOS plan-3 C5 0.020 -DOS plan-3 C7 0.020 -DOS plan-3 H61 0.020 -DOS plan-3 H51 0.020 -DOS plan-4 N13 0.020 -DOS plan-4 OS 0.020 -DOS plan-4 C8 0.020 -DOS plan-4 C12 0.020 -DOS plan-5 N26 0.020 -DOS plan-5 OS 0.020 -DOS plan-5 C27 0.020 -DOS plan-5 C31 0.020 -DOS plan-6 N37 0.020 -DOS plan-6 OS 0.020 -DOS plan-6 C32 0.020 -DOS plan-6 C36 0.020 -DOS plan-7 ND1 0.020 -DOS plan-7 OS 0.020 -DOS plan-7 CG 0.020 -DOS plan-7 CE1 0.020 -DOS plan-8 NE2 0.020 -DOS plan-8 CD2 0.020 -DOS plan-8 CE1 0.020 -DOS plan-8 HE21 0.020 +DOS plan-6 OS 0.060 +DOS plan-6 N13 0.060 +DOS plan-6 C8 0.060 +DOS plan-6 C12 0.060 +DOS plan-7 OS 0.060 +DOS plan-7 N37 0.060 +DOS plan-7 C32 0.060 +DOS plan-7 C36 0.060 +DOS plan-8 OS 0.060 +DOS plan-8 ND1 0.060 +DOS plan-8 CG 0.060 +DOS plan-8 CE1 0.060 +DOS plan-9 OS 0.060 +DOS plan-9 N2 0.060 +DOS plan-9 C7 0.060 +DOS plan-9 C3 0.060 +DOS plan-10 OS 0.060 +DOS plan-10 N26 0.060 +DOS plan-10 C31 0.060 +DOS plan-10 C27 0.060 +DOS plan-1 C3 0.020 +DOS plan-1 C4 0.020 +DOS plan-1 C5 0.020 +DOS plan-1 C6 0.020 +DOS plan-1 C7 0.020 +DOS plan-1 C8 0.020 +DOS plan-1 H3 0.020 +DOS plan-1 H4 0.020 +DOS plan-1 H5 0.020 +DOS plan-1 H6 0.020 +DOS plan-1 N2 0.020 +DOS plan-2 C10 0.020 +DOS plan-2 C11 0.020 +DOS plan-2 C12 0.020 +DOS plan-2 C7 0.020 +DOS plan-2 C8 0.020 +DOS plan-2 C9 0.020 +DOS plan-2 H10 0.020 +DOS plan-2 H11 0.020 +DOS plan-2 H12 0.020 +DOS plan-2 H9 0.020 +DOS plan-2 N13 0.020 +DOS plan-3 C27 0.020 +DOS plan-3 C28 0.020 +DOS plan-3 C29 0.020 +DOS plan-3 C30 0.020 +DOS plan-3 C31 0.020 +DOS plan-3 C32 0.020 +DOS plan-3 H27 0.020 +DOS plan-3 H28 0.020 +DOS plan-3 H29 0.020 +DOS plan-3 H30 0.020 +DOS plan-3 N26 0.020 +DOS plan-4 C31 0.020 +DOS plan-4 C32 0.020 +DOS plan-4 C33 0.020 +DOS plan-4 C34 0.020 +DOS plan-4 C35 0.020 +DOS plan-4 C36 0.020 +DOS plan-4 H33 0.020 +DOS plan-4 H34 0.020 +DOS plan-4 H35 0.020 +DOS plan-4 H36 0.020 +DOS plan-4 N37 0.020 +DOS plan-5 CD2 0.020 +DOS plan-5 CE1 0.020 +DOS plan-5 CG 0.020 +DOS plan-5 HD2 0.020 +DOS plan-5 HE1 0.020 +DOS plan-5 HG 0.020 +DOS plan-5 ND1 0.020 +DOS plan-5 NE2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DOS ring-1 N2 YES +DOS ring-1 C3 YES +DOS ring-1 C4 YES +DOS ring-1 C5 YES +DOS ring-1 C6 YES +DOS ring-1 C7 YES +DOS ring-2 C8 YES +DOS ring-2 C9 YES +DOS ring-2 C10 YES +DOS ring-2 C11 YES +DOS ring-2 C12 YES +DOS ring-2 N13 YES +DOS ring-3 N26 YES +DOS ring-3 C27 YES +DOS ring-3 C28 YES +DOS ring-3 C29 YES +DOS ring-3 C30 YES +DOS ring-3 C31 YES +DOS ring-4 C32 YES +DOS ring-4 C33 YES +DOS ring-4 C34 YES +DOS ring-4 C35 YES +DOS ring-4 C36 YES +DOS ring-4 N37 YES +DOS ring-5 CG YES +DOS ring-5 ND1 YES +DOS ring-5 CD2 YES +DOS ring-5 CE1 YES +DOS ring-5 NE2 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DOS acedrg 311 'dictionary generator' +DOS 'acedrg_database' 12 'data source' +DOS rdkit 2019.09.1 'Chemoinformatics tool' +DOS servalcat 0.4.93 'optimization tool' +DOS metalCoord 0.1.63 'metal coordination analysis' diff --git a/d/DOZ.cif b/d/DOZ.cif index 69765e928..1968e9cfb 100644 --- a/d/DOZ.cif +++ b/d/DOZ.cif @@ -7,30 +7,31 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DOZ DOZ "(dimethylamino)(hydroxy)zinc' " NON-POLYMER 12 5 . +DOZ DOZ "(dimethylamino)(hydroxy)zinc'" NON-POLYMER 11 4 . data_comp_DOZ loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DOZ O4 O OH1 0.000 0.000 0.000 0.000 -DOZ H4 H H 0.000 0.388 0.832 0.003 -DOZ ZN ZN ZN 0.000 -1.700 0.024 -0.013 -DOZ N2 N NT 0.000 -3.489 0.049 -0.027 -DOZ C8 C CH3 0.000 -4.027 0.002 1.338 -DOZ H83 H H 0.000 -5.085 0.018 1.302 -DOZ H82 H H 0.000 -3.704 -0.887 1.814 -DOZ H81 H H 0.000 -3.680 0.840 1.884 -DOZ C6 C CH3 0.000 -4.025 -1.050 -0.842 -DOZ H63 H H 0.000 -5.083 -1.013 -0.834 -DOZ H62 H H 0.000 -3.676 -0.955 -1.838 -DOZ H61 H H 0.000 -3.701 -1.976 -0.442 +DOZ ZN ZN ZN ZN 2.00 33.443 -26.945 -8.108 +DOZ N2 N2 N N -1 34.460 -25.125 -7.954 +DOZ O4 O4 O O -1 32.681 -27.825 -6.445 +DOZ C6 C6 C CH3 0 34.681 -24.567 -9.300 +DOZ C8 C8 C CH3 0 35.539 -25.247 -6.959 +DOZ H4 H4 H H 0 31.826 -27.928 -6.539 +DOZ H61 H61 H H 0 35.604 -24.353 -9.424 +DOZ H62 H62 H H 0 34.158 -23.776 -9.403 +DOZ H63 H63 H H 0 34.416 -25.208 -9.955 +DOZ H81 H81 H H 0 36.372 -24.968 -7.335 +DOZ H82 H82 H H 0 35.609 -26.156 -6.680 +DOZ H83 H83 H H 0 35.336 -24.700 -6.204 loop_ _chem_comp_tree.comp_id @@ -38,39 +39,56 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -DOZ O4 n/a ZN START -DOZ H4 O4 . . -DOZ ZN O4 N2 . -DOZ N2 ZN C6 . -DOZ C8 N2 H81 . -DOZ H83 C8 . . -DOZ H82 C8 . . -DOZ H81 C8 . . -DOZ C6 N2 H61 . -DOZ H63 C6 . . -DOZ H62 C6 . . -DOZ H61 C6 . END +DOZ O4 n/a ZN START +DOZ H4 O4 . . +DOZ ZN O4 N2 . +DOZ N2 ZN C6 . +DOZ C8 N2 H81 . +DOZ H83 C8 . . +DOZ H82 C8 . . +DOZ H81 C8 . . +DOZ C6 N2 H61 . +DOZ H63 C6 . . +DOZ H62 C6 . . +DOZ H61 C6 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DOZ N2 N(CH3)2 +DOZ O4 O(H) +DOZ C6 C(NC)(H)3 +DOZ C8 C(NC)(H)3 +DOZ H4 H(O) +DOZ H61 H(CHHN) +DOZ H62 H(CHHN) +DOZ H63 H(CHHN) +DOZ H81 H(CHHN) +DOZ H82 H(CHHN) +DOZ H83 H(CHHN) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DOZ N2 ZN single 2.160 0.020 2.160 0.020 -DOZ ZN O4 single 2.184 0.020 2.184 0.020 -DOZ C6 N2 single 1.469 0.020 1.469 0.020 -DOZ C8 N2 single 1.469 0.020 1.469 0.020 -DOZ H4 O4 single 0.970 0.012 0.839 0.014 -DOZ H61 C6 single 1.089 0.010 0.989 0.005 -DOZ H62 C6 single 1.089 0.010 0.989 0.005 -DOZ H63 C6 single 1.089 0.010 0.989 0.005 -DOZ H81 C8 single 1.089 0.010 0.989 0.005 -DOZ H82 C8 single 1.089 0.010 0.989 0.005 -DOZ H83 C8 single 1.089 0.010 0.989 0.005 +DOZ ZN N2 SINGLE n 2.09 0.09 2.09 0.09 +DOZ ZN O4 SINGLE n 2.03 0.09 2.03 0.09 +DOZ N2 C6 SINGLE n 1.456 0.0200 1.456 0.0200 +DOZ N2 C8 SINGLE n 1.456 0.0200 1.456 0.0200 +DOZ O4 H4 SINGLE n 0.972 0.0180 0.866 0.0200 +DOZ C6 H61 SINGLE n 1.092 0.0100 0.954 0.0200 +DOZ C6 H62 SINGLE n 1.092 0.0100 0.954 0.0200 +DOZ C6 H63 SINGLE n 1.092 0.0100 0.954 0.0200 +DOZ C8 H81 SINGLE n 1.092 0.0100 0.954 0.0200 +DOZ C8 H82 SINGLE n 1.092 0.0100 0.954 0.0200 +DOZ C8 H83 SINGLE n 1.092 0.0100 0.954 0.0200 loop_ _chem_comp_angle.comp_id @@ -79,23 +97,23 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DOZ H4 O4 ZN 120.000 3.000 -DOZ O4 ZN N2 180.000 3.000 -DOZ ZN N2 C8 109.500 3.000 -DOZ ZN N2 C6 109.500 3.000 -DOZ C8 N2 C6 109.470 3.000 -DOZ N2 C8 H83 109.470 3.000 -DOZ N2 C8 H82 109.470 3.000 -DOZ N2 C8 H81 109.470 3.000 -DOZ H83 C8 H82 109.470 3.000 -DOZ H83 C8 H81 109.470 3.000 -DOZ H82 C8 H81 109.470 3.000 -DOZ N2 C6 H63 109.470 3.000 -DOZ N2 C6 H62 109.470 3.000 -DOZ N2 C6 H61 109.470 3.000 -DOZ H63 C6 H62 109.470 3.000 -DOZ H63 C6 H61 109.470 3.000 -DOZ H62 C6 H61 109.470 3.000 +DOZ ZN N2 C6 109.47 5.0 +DOZ ZN N2 C8 109.47 5.0 +DOZ ZN O4 H4 109.47 5.0 +DOZ C6 N2 C8 112.459 3.00 +DOZ N2 C6 H61 109.463 1.50 +DOZ N2 C6 H62 109.463 1.50 +DOZ N2 C6 H63 109.463 1.50 +DOZ H61 C6 H62 109.420 1.50 +DOZ H61 C6 H63 109.420 1.50 +DOZ H62 C6 H63 109.420 1.50 +DOZ N2 C8 H81 109.463 1.50 +DOZ N2 C8 H82 109.463 1.50 +DOZ N2 C8 H83 109.463 1.50 +DOZ H81 C8 H82 109.420 1.50 +DOZ H81 C8 H83 109.420 1.50 +DOZ H82 C8 H83 109.420 1.50 +DOZ N2 ZN O4 120.0 5.0 loop_ _chem_comp_tor.comp_id @@ -107,18 +125,16 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DOZ var_1 H4 O4 ZN N2 180.000 20.000 1 -DOZ var_2 C8 N2 ZN O4 180.000 20.000 1 -DOZ var_3 ZN N2 C8 H81 59.996 20.000 1 -DOZ var_4 ZN N2 C6 H61 60.000 20.000 1 +DOZ sp2_sp3_1 C8 N2 C6 H61 0.000 20.0 6 +DOZ sp2_sp3_2 C6 N2 C8 H81 0.000 20.0 6 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -DOZ chir_01 N2 ZN C6 C8 negativ -DOZ chir_02 ZN O4 N2 . cross0 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DOZ acedrg 311 'dictionary generator' +DOZ 'acedrg_database' 12 'data source' +DOZ rdkit 2019.09.1 'Chemoinformatics tool' +DOZ servalcat 0.4.93 'optimization tool' +DOZ metalCoord 0.1.63 'metal coordination analysis' diff --git a/d/DRB.cif b/d/DRB.cif index 5874ff7ae..9ecc9f804 100644 --- a/d/DRB.cif +++ b/d/DRB.cif @@ -7,134 +7,135 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DRB DRB '. ' NON-POLYMER 116 59 . +DRB DRB "DELTA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-C9-ADAMANTANE RUTHENIUM (II)" NON-POLYMER 115 58 . data_comp_DRB loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DRB O47 O O 0.000 0.000 0.000 0.000 -DRB C48 C C 0.000 -0.296 -0.771 0.889 -DRB N49 N NH1 0.000 0.671 -1.369 1.612 -DRB H49 H H 0.000 0.425 -2.011 2.352 -DRB C53 C CH1 0.000 2.080 -1.090 1.323 -DRB H53 H H 0.000 2.190 -0.040 1.016 -DRB C54 C CH1 0.000 2.561 -2.004 0.195 -DRB H54 H H 0.000 1.959 -1.821 -0.707 -DRB C55 C CH2 0.000 4.033 -1.711 -0.107 -DRB H552 H H 0.000 4.141 -0.669 -0.413 -DRB H551 H H 0.000 4.375 -2.363 -0.913 -DRB C56 C CH1 0.000 4.870 -1.966 1.148 -DRB H56 H H 0.000 5.927 -1.756 0.932 -DRB C57 C CH2 0.000 4.718 -3.427 1.574 -DRB H571 H H 0.000 5.317 -3.610 2.468 -DRB H572 H H 0.000 5.062 -4.079 0.768 -DRB C59 C CH2 0.000 4.389 -1.053 2.277 -DRB H592 H H 0.000 4.500 -0.010 1.972 -DRB H591 H H 0.000 4.989 -1.235 3.171 -DRB C52 C CH1 0.000 2.918 -1.345 2.578 -DRB H52 H H 0.000 2.573 -0.688 3.389 -DRB C51 C CH2 0.000 2.765 -2.807 3.004 -DRB H511 H H 0.000 1.715 -3.014 3.219 -DRB H512 H H 0.000 3.362 -2.988 3.900 -DRB C58 C CH2 0.000 2.409 -3.465 0.620 -DRB H582 H H 0.000 2.753 -4.116 -0.186 -DRB H581 H H 0.000 1.359 -3.674 0.833 -DRB C50 C CH1 0.000 3.246 -3.720 1.876 -DRB H50 H H 0.000 3.136 -4.770 2.182 -DRB C46 C CH2 0.000 -1.745 -1.059 1.186 -DRB H462 H H 0.000 -1.969 -0.775 2.216 -DRB H461 H H 0.000 -1.938 -2.126 1.054 -DRB C45 C CH2 0.000 -2.630 -0.257 0.229 -DRB H452 H H 0.000 -2.404 -0.542 -0.800 -DRB H451 H H 0.000 -2.435 0.809 0.362 -DRB C44 C CH2 0.000 -4.102 -0.550 0.530 -DRB H442 H H 0.000 -4.326 -0.265 1.560 -DRB H441 H H 0.000 -4.295 -1.616 0.398 -DRB C43 C CH2 0.000 -4.987 0.252 -0.426 -DRB H432 H H 0.000 -4.761 -0.032 -1.456 -DRB H431 H H 0.000 -4.792 1.319 -0.294 -DRB C42 C CH2 0.000 -6.459 -0.040 -0.126 -DRB H422 H H 0.000 -6.683 0.244 0.905 -DRB H421 H H 0.000 -6.651 -1.107 -0.258 -DRB C41 C CH2 0.000 -7.344 0.762 -1.082 -DRB H412 H H 0.000 -7.117 0.477 -2.112 -DRB H411 H H 0.000 -7.149 1.828 -0.949 -DRB C40 C CH2 0.000 -8.815 0.469 -0.781 -DRB H402 H H 0.000 -9.039 0.754 0.249 -DRB H401 H H 0.000 -9.008 -0.598 -0.913 -DRB C39 C CH2 0.000 -9.700 1.271 -1.738 -DRB H392 H H 0.000 -9.474 0.986 -2.767 -DRB H391 H H 0.000 -9.505 2.338 -1.605 -DRB C22 C CR6 0.000 -11.149 0.983 -1.441 -DRB C21 C CR16 0.000 -11.848 1.800 -0.624 -DRB H21 H H 0.000 -11.362 2.662 -0.183 -DRB C23 C CR16 0.000 -11.802 -0.180 -2.036 -DRB H23 H H 0.000 -11.251 -0.837 -2.697 -DRB C24 C CR16 0.000 -13.087 -0.426 -1.758 -DRB H24 H H 0.000 -13.572 -1.289 -2.198 -DRB N25 N NR6 0.000 -13.810 0.411 -0.909 -DRB C20 C CR6 0.000 -13.227 1.537 -0.333 -DRB C19 C CR6 0.000 -13.999 2.339 0.485 -DRB C18 C CR16 0.000 -13.499 3.524 1.120 -DRB H18 H H 0.000 -12.470 3.822 0.966 -DRB C17 C CR6 0.000 -14.301 4.271 1.908 -DRB C38 C CH3 0.000 -13.763 5.513 2.570 -DRB H381 H H 0.000 -13.910 6.345 1.932 -DRB H382 H H 0.000 -14.273 5.674 3.484 -DRB H383 H H 0.000 -12.728 5.392 2.760 -DRB C16 C CR16 0.000 -15.690 3.872 2.115 -DRB H16 H H 0.000 -16.341 4.466 2.744 -DRB C15 C CR16 0.000 -16.152 2.765 1.522 -DRB H15 H H 0.000 -17.183 2.470 1.676 -DRB N14 N NR6 0.000 -15.329 1.987 0.709 -DRB RU RU RU 2.000 -15.747 0.271 -0.300 -DRB N37 N NR6 0.000 -15.956 -1.526 -1.233 -DRB C36 C CR16 0.000 -16.336 -1.806 -2.544 -DRB H36 H H 0.000 -16.572 -0.990 -3.217 -DRB C35 C CR16 0.000 -16.415 -3.067 -2.985 -DRB H35 H H 0.000 -16.711 -3.271 -4.007 -DRB C34 C CR16 0.000 -16.097 -4.166 -2.076 -DRB H34 H H 0.000 -16.154 -5.191 -2.422 -DRB C33 C CR16 0.000 -15.731 -3.900 -0.805 -DRB H33 H H 0.000 -15.497 -4.716 -0.133 -DRB C32 C CR6 0.000 -15.649 -2.547 -0.336 -DRB C31 C CR6 0.000 -15.282 -2.213 0.953 -DRB C30 C CR16 0.000 -14.953 -3.183 1.957 -DRB H30 H H 0.000 -14.995 -4.238 1.718 -DRB C29 C CR16 0.000 -14.592 -2.792 3.198 -DRB H29 H H 0.000 -14.344 -3.532 3.949 -DRB C28 C CR16 0.000 -14.535 -1.370 3.525 -DRB H28 H H 0.000 -14.243 -1.048 4.518 -DRB C27 C CR16 0.000 -14.847 -0.468 2.587 -DRB H27 H H 0.000 -14.807 0.587 2.827 -DRB N26 N NR6 0.000 -15.223 -0.866 1.305 -DRB N13 N NR6 0.000 -17.703 0.274 0.257 -DRB C12 C CR16 0.000 -18.846 -0.193 -0.393 -DRB H12 H H 0.000 -18.753 -0.652 -1.370 -DRB C11 C CR16 0.000 -20.054 -0.084 0.172 -DRB H11 H H 0.000 -20.933 -0.450 -0.345 -DRB C10 C CR16 0.000 -20.178 0.532 1.490 -DRB H10 H H 0.000 -21.151 0.625 1.957 -DRB C9 C CR16 0.000 -19.076 0.987 2.124 -DRB H9 H H 0.000 -19.172 1.467 3.090 -DRB C8 C CR6 0.000 -17.780 0.838 1.529 -DRB C7 C CR6 0.000 -16.613 1.267 2.136 -DRB N2 N NR6 0.000 -15.408 1.113 1.452 -DRB C6 C CR16 0.000 -16.579 1.866 3.437 -DRB H6 H H 0.000 -17.500 1.997 3.992 -DRB C5 C CR16 0.000 -15.409 2.268 3.978 -DRB H5 H H 0.000 -15.392 2.721 4.961 -DRB C4 C CR16 0.000 -14.166 2.088 3.232 -DRB H4 H H 0.000 -13.223 2.406 3.659 -DRB C3 C CR16 0.000 -14.202 1.527 2.017 -DRB H3 H H 0.000 -13.280 1.393 1.465 +DRB RU RU RU RU 6.00 9.297 -0.093 16.449 +DRB N2 N2 N NRD6 -1 9.857 -0.281 18.405 +DRB C3 C3 C CR16 0 9.141 -0.762 19.441 +DRB C4 C4 C CR16 0 9.654 -0.868 20.721 +DRB C5 C5 C CR16 0 10.955 -0.464 20.956 +DRB C6 C6 C CR16 0 11.710 0.033 19.904 +DRB C7 C7 C CR6 0 11.130 0.120 18.595 +DRB C8 C8 C CR6 0 11.864 0.629 17.390 +DRB C9 C9 C CR16 0 13.214 1.112 17.425 +DRB C10 C10 C CR16 0 13.811 1.559 16.256 +DRB C11 C11 C CR16 0 13.091 1.531 15.077 +DRB C12 C12 C CR16 0 11.791 1.058 15.096 +DRB N13 N13 N NRD6 -1 11.192 0.618 16.221 +DRB N14 N14 N NRD6 -1 7.395 -0.733 16.795 +DRB C15 C15 C CR16 0 6.889 -1.975 16.677 +DRB C16 C16 C CR16 0 5.570 -2.273 16.962 +DRB C17 C17 C CR6 0 4.701 -1.266 17.393 +DRB C18 C18 C CR16 0 5.232 0.021 17.512 +DRB C19 C19 C CR6 0 6.605 0.278 17.205 +DRB C20 C20 C CR6 0 7.236 1.637 17.281 +DRB C21 C21 C CR16 0 6.560 2.800 17.755 +DRB C22 C22 C CR6 0 7.176 4.058 17.713 +DRB C23 C23 C CR16 0 8.482 4.105 17.241 +DRB C24 C24 C CR16 0 9.120 2.941 16.849 +DRB N25 N25 N NRD6 -1 8.518 1.736 16.881 +DRB N26 N26 N NRD6 -1 9.974 -1.944 15.935 +DRB C27 C27 C CR16 0 10.517 -2.889 16.728 +DRB C28 C28 C CR16 0 10.950 -4.111 16.247 +DRB C29 C29 C CR16 0 10.823 -4.383 14.897 +DRB C30 C30 C CR16 0 10.264 -3.425 14.063 +DRB C31 C31 C CR6 0 9.830 -2.175 14.614 +DRB C32 C32 C CR6 0 9.207 -1.078 13.801 +DRB C33 C33 C CR16 0 8.981 -1.164 12.388 +DRB C34 C34 C CR16 0 8.397 -0.097 11.722 +DRB C35 C35 C CR16 0 8.044 1.033 12.436 +DRB C36 C36 C CR16 0 8.283 1.066 13.798 +DRB N37 N37 N NRD6 -1 8.850 0.040 14.465 +DRB C38 C38 C CH3 0 3.246 -1.553 17.713 +DRB C39 C39 C CH2 0 6.447 5.308 18.194 +DRB C40 C40 C CH2 0 5.528 5.931 17.125 +DRB C41 C41 C CH2 0 4.163 5.297 16.846 +DRB C42 C42 C CH2 0 3.081 5.328 17.930 +DRB C43 C43 C CH2 0 2.338 6.647 18.159 +DRB C44 C44 C CH2 0 1.668 6.874 19.518 +DRB C45 C45 C CH2 0 0.141 6.791 19.576 +DRB C46 C46 C CH2 0 -0.488 7.329 20.868 +DRB O47 O47 O O 0 -1.181 9.498 20.148 +DRB C48 C48 C C 0 -0.523 8.850 20.964 +DRB N49 N49 N NH1 0 0.166 9.424 21.973 +DRB C50 C50 C CH1 0 1.404 13.448 23.229 +DRB C51 C51 C CH2 0 -0.037 12.965 23.560 +DRB C52 C52 C CH1 0 -0.071 11.418 23.574 +DRB C53 C53 C CH1 0 0.332 10.874 22.164 +DRB C54 C54 C CH1 0 1.787 11.354 21.857 +DRB C55 C55 C CH2 0 2.769 10.840 22.938 +DRB C56 C56 C CH1 0 2.347 11.392 24.327 +DRB C57 C57 C CH2 0 2.383 12.936 24.307 +DRB C58 C58 C CH2 0 1.828 12.902 21.837 +DRB C59 C59 C CH2 0 0.909 10.907 24.658 +DRB H3 H3 H H 0 8.255 -1.041 19.297 +DRB H4 H4 H H 0 9.141 -1.206 21.435 +DRB H5 H5 H H 0 11.325 -0.526 21.819 +DRB H6 H6 H H 0 12.595 0.309 20.057 +DRB H9 H9 H H 0 13.697 1.130 18.231 +DRB H10 H10 H H 0 14.697 1.877 16.267 +DRB H11 H11 H H 0 13.497 1.834 14.283 +DRB H12 H12 H H 0 11.314 1.047 14.287 +DRB H15 H15 H H 0 7.448 -2.673 16.388 +DRB H16 H16 H H 0 5.234 -3.151 16.873 +DRB H18 H18 H H 0 4.669 0.724 17.795 +DRB H21 H21 H H 0 5.690 2.726 18.114 +DRB H23 H23 H H 0 8.913 4.943 17.196 +DRB H24 H24 H H 0 10.007 3.004 16.546 +DRB H27 H27 H H 0 10.606 -2.721 17.648 +DRB H28 H28 H H 0 11.328 -4.762 16.813 +DRB H29 H29 H H 0 11.113 -5.208 14.547 +DRB H30 H30 H H 0 10.176 -3.603 13.145 +DRB H33 H33 H H 0 9.223 -1.934 11.908 +DRB H34 H34 H H 0 8.244 -0.142 10.794 +DRB H35 H35 H H 0 7.647 1.757 11.984 +DRB H36 H36 H H 0 8.036 1.840 14.269 +DRB H383 H383 H H 0 2.928 -0.929 18.386 +DRB H382 H382 H H 0 3.157 -2.459 18.053 +DRB H381 H381 H H 0 2.712 -1.458 16.907 +DRB H392 H392 H H 0 7.109 5.979 18.466 +DRB H391 H391 H H 0 5.914 5.082 18.985 +DRB H402 H402 H H 0 6.025 5.948 16.279 +DRB H401 H401 H H 0 5.373 6.868 17.378 +DRB H412 H412 H H 0 4.316 4.358 16.606 +DRB H411 H411 H H 0 3.796 5.728 16.042 +DRB H422 H422 H H 0 3.491 5.050 18.778 +DRB H421 H421 H H 0 2.414 4.642 17.707 +DRB H432 H432 H H 0 1.655 6.732 17.456 +DRB H431 H431 H H 0 2.971 7.385 18.017 +DRB H442 H442 H H 0 1.939 7.763 19.837 +DRB H441 H441 H H 0 2.029 6.225 20.162 +DRB H452 H452 H H 0 -0.124 5.851 19.467 +DRB H451 H451 H H 0 -0.232 7.290 18.816 +DRB H462 H462 H H 0 0.001 6.963 21.636 +DRB H461 H461 H H 0 -1.409 6.996 20.925 +DRB H49 H49 H H 0 0.535 8.889 22.556 +DRB H50 H50 H H 0 1.422 14.441 23.212 +DRB H512 H512 H H 0 -0.672 13.310 22.884 +DRB H511 H511 H H 0 -0.315 13.316 24.443 +DRB H52 H52 H H 0 -0.994 11.111 23.795 +DRB H53 H53 H H 0 -0.260 11.326 21.510 +DRB H54 H54 H H 0 2.068 11.006 20.965 +DRB H552 H552 H H 0 3.689 11.134 22.723 +DRB H551 H551 H H 0 2.763 9.851 22.953 +DRB H56 H56 H H 0 2.975 11.057 25.020 +DRB H572 H572 H H 0 2.127 13.291 25.191 +DRB H571 H571 H H 0 3.298 13.249 24.108 +DRB H582 H582 H H 0 2.743 13.211 21.617 +DRB H581 H581 H H 0 1.217 13.246 21.139 +DRB H592 H592 H H 0 0.886 9.918 24.692 +DRB H591 H591 H H 0 0.634 11.246 25.547 loop_ _chem_comp_tree.comp_id @@ -142,271 +143,392 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -DRB O47 n/a C48 START -DRB C48 O47 C46 . -DRB N49 C48 C53 . -DRB H49 N49 . . -DRB C53 N49 C54 . -DRB H53 C53 . . -DRB C54 C53 C58 . -DRB H54 C54 . . -DRB C55 C54 C56 . -DRB H552 C55 . . -DRB H551 C55 . . -DRB C56 C55 C59 . -DRB H56 C56 . . -DRB C57 C56 H572 . -DRB H571 C57 . . -DRB H572 C57 . . -DRB C59 C56 C52 . -DRB H592 C59 . . -DRB H591 C59 . . -DRB C52 C59 C51 . -DRB H52 C52 . . -DRB C51 C52 H512 . -DRB H511 C51 . . -DRB H512 C51 . . -DRB C58 C54 C50 . -DRB H582 C58 . . -DRB H581 C58 . . -DRB C50 C58 H50 . -DRB H50 C50 . . -DRB C46 C48 C45 . -DRB H462 C46 . . -DRB H461 C46 . . -DRB C45 C46 C44 . -DRB H452 C45 . . -DRB H451 C45 . . -DRB C44 C45 C43 . -DRB H442 C44 . . -DRB H441 C44 . . -DRB C43 C44 C42 . -DRB H432 C43 . . -DRB H431 C43 . . -DRB C42 C43 C41 . -DRB H422 C42 . . -DRB H421 C42 . . -DRB C41 C42 C40 . -DRB H412 C41 . . -DRB H411 C41 . . -DRB C40 C41 C39 . -DRB H402 C40 . . -DRB H401 C40 . . -DRB C39 C40 C22 . -DRB H392 C39 . . -DRB H391 C39 . . -DRB C22 C39 C23 . -DRB C21 C22 H21 . -DRB H21 C21 . . -DRB C23 C22 C24 . -DRB H23 C23 . . -DRB C24 C23 N25 . -DRB H24 C24 . . -DRB N25 C24 RU . -DRB C20 N25 C19 . -DRB C19 C20 N14 . -DRB C18 C19 C17 . -DRB H18 C18 . . -DRB C17 C18 C16 . -DRB C38 C17 H383 . -DRB H381 C38 . . -DRB H382 C38 . . -DRB H383 C38 . . -DRB C16 C17 C15 . -DRB H16 C16 . . -DRB C15 C16 H15 . -DRB H15 C15 . . -DRB N14 C19 . . -DRB RU N25 N13 . -DRB N37 RU C32 . -DRB C36 N37 C35 . -DRB H36 C36 . . -DRB C35 C36 C34 . -DRB H35 C35 . . -DRB C34 C35 C33 . -DRB H34 C34 . . -DRB C33 C34 H33 . -DRB H33 C33 . . -DRB C32 N37 C31 . -DRB C31 C32 N26 . -DRB C30 C31 C29 . -DRB H30 C30 . . -DRB C29 C30 C28 . -DRB H29 C29 . . -DRB C28 C29 C27 . -DRB H28 C28 . . -DRB C27 C28 H27 . -DRB H27 C27 . . -DRB N26 C31 . . -DRB N13 RU C8 . -DRB C12 N13 C11 . -DRB H12 C12 . . -DRB C11 C12 C10 . -DRB H11 C11 . . -DRB C10 C11 C9 . -DRB H10 C10 . . -DRB C9 C10 H9 . -DRB H9 C9 . . -DRB C8 N13 C7 . -DRB C7 C8 C6 . -DRB N2 C7 . . -DRB C6 C7 C5 . -DRB H6 C6 . . -DRB C5 C6 C4 . -DRB H5 C5 . . -DRB C4 C5 C3 . -DRB H4 C4 . . -DRB C3 C4 H3 . -DRB H3 C3 . END -DRB RU N2 . ADD -DRB RU N14 . ADD -DRB RU N26 . ADD -DRB N2 C3 . ADD -DRB C8 C9 . ADD -DRB N14 C15 . ADD -DRB C20 C21 . ADD -DRB N26 C27 . ADD -DRB C32 C33 . ADD -DRB C50 C51 . ADD -DRB C50 C57 . ADD -DRB C52 C53 . ADD +DRB O47 n/a C48 START +DRB C48 O47 C46 . +DRB N49 C48 C53 . +DRB H49 N49 . . +DRB C53 N49 C54 . +DRB H53 C53 . . +DRB C54 C53 C58 . +DRB H54 C54 . . +DRB C55 C54 C56 . +DRB H552 C55 . . +DRB H551 C55 . . +DRB C56 C55 C59 . +DRB H56 C56 . . +DRB C57 C56 H572 . +DRB H571 C57 . . +DRB H572 C57 . . +DRB C59 C56 C52 . +DRB H592 C59 . . +DRB H591 C59 . . +DRB C52 C59 C51 . +DRB H52 C52 . . +DRB C51 C52 H512 . +DRB H511 C51 . . +DRB H512 C51 . . +DRB C58 C54 C50 . +DRB H582 C58 . . +DRB H581 C58 . . +DRB C50 C58 H50 . +DRB H50 C50 . . +DRB C46 C48 C45 . +DRB H462 C46 . . +DRB H461 C46 . . +DRB C45 C46 C44 . +DRB H452 C45 . . +DRB H451 C45 . . +DRB C44 C45 C43 . +DRB H442 C44 . . +DRB H441 C44 . . +DRB C43 C44 C42 . +DRB H432 C43 . . +DRB H431 C43 . . +DRB C42 C43 C41 . +DRB H422 C42 . . +DRB H421 C42 . . +DRB C41 C42 C40 . +DRB H412 C41 . . +DRB H411 C41 . . +DRB C40 C41 C39 . +DRB H402 C40 . . +DRB H401 C40 . . +DRB C39 C40 C22 . +DRB H392 C39 . . +DRB H391 C39 . . +DRB C22 C39 C23 . +DRB C21 C22 H21 . +DRB H21 C21 . . +DRB C23 C22 C24 . +DRB H23 C23 . . +DRB C24 C23 N25 . +DRB H24 C24 . . +DRB N25 C24 RU . +DRB C20 N25 C19 . +DRB C19 C20 N14 . +DRB C18 C19 C17 . +DRB H18 C18 . . +DRB C17 C18 C16 . +DRB C38 C17 H383 . +DRB H381 C38 . . +DRB H382 C38 . . +DRB H383 C38 . . +DRB C16 C17 C15 . +DRB H16 C16 . . +DRB C15 C16 H15 . +DRB H15 C15 . . +DRB N14 C19 . . +DRB RU N25 N13 . +DRB N37 RU C32 . +DRB C36 N37 C35 . +DRB H36 C36 . . +DRB C35 C36 C34 . +DRB H35 C35 . . +DRB C34 C35 C33 . +DRB H34 C34 . . +DRB C33 C34 H33 . +DRB H33 C33 . . +DRB C32 N37 C31 . +DRB C31 C32 N26 . +DRB C30 C31 C29 . +DRB H30 C30 . . +DRB C29 C30 C28 . +DRB H29 C29 . . +DRB C28 C29 C27 . +DRB H28 C28 . . +DRB C27 C28 H27 . +DRB H27 C27 . . +DRB N26 C31 . . +DRB N13 RU C8 . +DRB C12 N13 C11 . +DRB H12 C12 . . +DRB C11 C12 C10 . +DRB H11 C11 . . +DRB C10 C11 C9 . +DRB H10 C10 . . +DRB C9 C10 H9 . +DRB H9 C9 . . +DRB C8 N13 C7 . +DRB C7 C8 C6 . +DRB N2 C7 . . +DRB C6 C7 C5 . +DRB H6 C6 . . +DRB C5 C6 C4 . +DRB H5 C5 . . +DRB C4 C5 C3 . +DRB H4 C4 . . +DRB C3 C4 H3 . +DRB H3 C3 . END +DRB RU N2 . ADD +DRB RU N14 . ADD +DRB RU N26 . ADD +DRB N2 C3 . ADD +DRB C8 C9 . ADD +DRB N14 C15 . ADD +DRB C20 C21 . ADD +DRB N26 C27 . ADD +DRB C32 C33 . ADD +DRB C50 C51 . ADD +DRB C50 C57 . ADD +DRB C52 C53 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DRB N2 N[6](C[6]C[6]2)(C[6]C[6]H){1|N<2>,2|C<3>,2|H<1>} +DRB C3 C[6](C[6]C[6]H)(N[6]C[6])(H){1|H<1>,2|C<3>} +DRB C4 C[6](C[6]C[6]H)(C[6]N[6]H)(H){1|C<3>,1|H<1>} +DRB C5 C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>,1|N<2>} +DRB C6 C[6](C[6]C[6]N[6])(C[6]C[6]H)(H){1|H<1>,1|N<2>,2|C<3>} +DRB C7 C[6](C[6]C[6]N[6])(C[6]C[6]H)(N[6]C[6]){3|C<3>,3|H<1>} +DRB C8 C[6](C[6]C[6]N[6])(C[6]C[6]H)(N[6]C[6]){3|C<3>,3|H<1>} +DRB C9 C[6](C[6]C[6]N[6])(C[6]C[6]H)(H){1|H<1>,1|N<2>,2|C<3>} +DRB C10 C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>,1|N<2>} +DRB C11 C[6](C[6]C[6]H)(C[6]N[6]H)(H){1|C<3>,1|H<1>} +DRB C12 C[6](C[6]C[6]H)(N[6]C[6])(H){1|H<1>,2|C<3>} +DRB N13 N[6](C[6]C[6]2)(C[6]C[6]H){1|N<2>,2|C<3>,2|H<1>} +DRB N14 N[6](C[6]C[6]2)(C[6]C[6]H){1|N<2>,2|C<3>,2|H<1>} +DRB C15 C[6](C[6]C[6]H)(N[6]C[6])(H){1|C<4>,2|C<3>} +DRB C16 C[6](C[6]C[6]C)(C[6]N[6]H)(H){1|C<3>,1|H<1>} +DRB C17 C[6](C[6]C[6]H)2(CH3){1|C<3>,1|H<1>,1|N<2>} +DRB C18 C[6](C[6]C[6]N[6])(C[6]C[6]C)(H){1|H<1>,1|N<2>,2|C<3>} +DRB C19 C[6](C[6]C[6]N[6])(C[6]C[6]H)(N[6]C[6]){1|C<4>,2|H<1>,3|C<3>} +DRB C20 C[6](C[6]C[6]N[6])(C[6]C[6]H)(N[6]C[6]){1|C<4>,2|H<1>,3|C<3>} +DRB C21 C[6](C[6]C[6]N[6])(C[6]C[6]C)(H){1|H<1>,1|N<2>,2|C<3>} +DRB C22 C[6](C[6]C[6]H)2(CCHH){1|C<3>,1|H<1>,1|N<2>} +DRB C23 C[6](C[6]C[6]C)(C[6]N[6]H)(H){1|C<3>,1|H<1>} +DRB C24 C[6](C[6]C[6]H)(N[6]C[6])(H){1|C<4>,2|C<3>} +DRB N25 N[6](C[6]C[6]2)(C[6]C[6]H){1|N<2>,2|C<3>,2|H<1>} +DRB N26 N[6](C[6]C[6]2)(C[6]C[6]H){1|N<2>,2|C<3>,2|H<1>} +DRB C27 C[6](C[6]C[6]H)(N[6]C[6])(H){1|H<1>,2|C<3>} +DRB C28 C[6](C[6]C[6]H)(C[6]N[6]H)(H){1|C<3>,1|H<1>} +DRB C29 C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>,1|N<2>} +DRB C30 C[6](C[6]C[6]N[6])(C[6]C[6]H)(H){1|H<1>,1|N<2>,2|C<3>} +DRB C31 C[6](C[6]C[6]N[6])(C[6]C[6]H)(N[6]C[6]){3|C<3>,3|H<1>} +DRB C32 C[6](C[6]C[6]N[6])(C[6]C[6]H)(N[6]C[6]){3|C<3>,3|H<1>} +DRB C33 C[6](C[6]C[6]N[6])(C[6]C[6]H)(H){1|H<1>,1|N<2>,2|C<3>} +DRB C34 C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>,1|N<2>} +DRB C35 C[6](C[6]C[6]H)(C[6]N[6]H)(H){1|C<3>,1|H<1>} +DRB C36 C[6](C[6]C[6]H)(N[6]C[6])(H){1|H<1>,2|C<3>} +DRB N37 N[6](C[6]C[6]2)(C[6]C[6]H){1|N<2>,2|C<3>,2|H<1>} +DRB C38 C(C[6]C[6]2)(H)3 +DRB C39 C(C[6]C[6]2)(CCHH)(H)2 +DRB C40 C(CC[6]HH)(CCHH)(H)2 +DRB C41 C(CCHH)2(H)2 +DRB C42 C(CCHH)2(H)2 +DRB C43 C(CCHH)2(H)2 +DRB C44 C(CCHH)2(H)2 +DRB C45 C(CCHH)2(H)2 +DRB C46 C(CCHH)(CNO)(H)2 +DRB O47 O(CCN) +DRB C48 C(NC[6,6]H)(CCHH)(O) +DRB N49 N(C[6,6]C[3x6]2H)(CCO)(H) +DRB C50 C[3x6](C[6,6]C[3x6]HH)3(H){3|C<4>,3|H<1>} +DRB C51 C[6,6](C[3x6]C[6,6]2H)2(H)2{1|N<3>,2|C<4>,7|H<1>} +DRB C52 C[3x6](C[6,6]C[3x6]HH)2(C[6,6]C[3x6]HN)(H){3|C<4>,3|H<1>} +DRB C53 C[6,6](C[3x6]C[6,6]2H)2(NCH)(H){2|C<4>,8|H<1>} +DRB C54 C[3x6](C[6,6]C[3x6]HH)2(C[6,6]C[3x6]HN)(H){3|C<4>,3|H<1>} +DRB C55 C[6,6](C[3x6]C[6,6]2H)2(H)2{1|N<3>,2|C<4>,7|H<1>} +DRB C56 C[3x6](C[6,6]C[3x6]HH)3(H){3|C<4>,3|H<1>} +DRB C57 C[6,6](C[3x6]C[6,6]2H)2(H)2{2|C<4>,8|H<1>} +DRB C58 C[6,6](C[3x6]C[6,6]2H)2(H)2{1|N<3>,2|C<4>,7|H<1>} +DRB C59 C[6,6](C[3x6]C[6,6]2H)2(H)2{1|N<3>,2|C<4>,7|H<1>} +DRB H3 H(C[6]C[6]N[6]) +DRB H4 H(C[6]C[6]2) +DRB H5 H(C[6]C[6]2) +DRB H6 H(C[6]C[6]2) +DRB H9 H(C[6]C[6]2) +DRB H10 H(C[6]C[6]2) +DRB H11 H(C[6]C[6]2) +DRB H12 H(C[6]C[6]N[6]) +DRB H15 H(C[6]C[6]N[6]) +DRB H16 H(C[6]C[6]2) +DRB H18 H(C[6]C[6]2) +DRB H21 H(C[6]C[6]2) +DRB H23 H(C[6]C[6]2) +DRB H24 H(C[6]C[6]N[6]) +DRB H27 H(C[6]C[6]N[6]) +DRB H28 H(C[6]C[6]2) +DRB H29 H(C[6]C[6]2) +DRB H30 H(C[6]C[6]2) +DRB H33 H(C[6]C[6]2) +DRB H34 H(C[6]C[6]2) +DRB H35 H(C[6]C[6]2) +DRB H36 H(C[6]C[6]N[6]) +DRB H383 H(CC[6]HH) +DRB H382 H(CC[6]HH) +DRB H381 H(CC[6]HH) +DRB H392 H(CC[6]CH) +DRB H391 H(CC[6]CH) +DRB H402 H(CCCH) +DRB H401 H(CCCH) +DRB H412 H(CCCH) +DRB H411 H(CCCH) +DRB H422 H(CCCH) +DRB H421 H(CCCH) +DRB H432 H(CCCH) +DRB H431 H(CCCH) +DRB H442 H(CCCH) +DRB H441 H(CCCH) +DRB H452 H(CCCH) +DRB H451 H(CCCH) +DRB H462 H(CCCH) +DRB H461 H(CCCH) +DRB H49 H(NC[6,6]C) +DRB H50 H(C[3x6]C[6,6]3) +DRB H512 H(C[6,6]C[3x6]2H) +DRB H511 H(C[6,6]C[3x6]2H) +DRB H52 H(C[3x6]C[6,6]3) +DRB H53 H(C[6,6]C[3x6]2N) +DRB H54 H(C[3x6]C[6,6]3) +DRB H552 H(C[6,6]C[3x6]2H) +DRB H551 H(C[6,6]C[3x6]2H) +DRB H56 H(C[3x6]C[6,6]3) +DRB H572 H(C[6,6]C[3x6]2H) +DRB H571 H(C[6,6]C[3x6]2H) +DRB H582 H(C[6,6]C[3x6]2H) +DRB H581 H(C[6,6]C[3x6]2H) +DRB H592 H(C[6,6]C[3x6]2H) +DRB H591 H(C[6,6]C[3x6]2H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DRB RU N2 single 2.034 0.020 2.034 0.020 -DRB N13 RU single 2.034 0.020 2.034 0.020 -DRB RU N14 single 2.033 0.020 2.033 0.020 -DRB RU N25 single 2.035 0.020 2.035 0.020 -DRB RU N26 single 2.035 0.020 2.035 0.020 -DRB N37 RU single 2.036 0.020 2.036 0.020 -DRB N2 C3 single 1.337 0.020 1.337 0.020 -DRB N2 C7 single 1.410 0.020 1.410 0.020 -DRB C3 C4 double 1.390 0.020 1.390 0.020 -DRB H3 C3 single 1.082 0.013 0.975 0.010 -DRB C4 C5 single 1.390 0.020 1.390 0.020 -DRB H4 C4 single 1.082 0.013 0.975 0.010 -DRB C5 C6 double 1.390 0.020 1.390 0.020 -DRB H5 C5 single 1.082 0.013 0.975 0.010 -DRB C6 C7 single 1.390 0.020 1.390 0.020 -DRB H6 C6 single 1.082 0.013 0.975 0.010 -DRB C7 C8 double 1.487 0.020 1.487 0.020 -DRB C8 C9 single 1.390 0.020 1.390 0.020 -DRB C8 N13 single 1.410 0.020 1.410 0.020 -DRB C9 C10 double 1.390 0.020 1.390 0.020 -DRB H9 C9 single 1.082 0.013 0.975 0.010 -DRB C10 C11 single 1.390 0.020 1.390 0.020 -DRB H10 C10 single 1.082 0.013 0.975 0.010 -DRB C11 C12 double 1.390 0.020 1.390 0.020 -DRB H11 C11 single 1.082 0.013 0.975 0.010 -DRB C12 N13 single 1.337 0.020 1.337 0.020 -DRB H12 C12 single 1.082 0.013 0.975 0.010 -DRB N14 C15 single 1.337 0.020 1.337 0.020 -DRB N14 C19 single 1.410 0.020 1.410 0.020 -DRB C15 C16 double 1.390 0.020 1.390 0.020 -DRB H15 C15 single 1.082 0.013 0.975 0.010 -DRB C16 C17 single 1.390 0.020 1.390 0.020 -DRB H16 C16 single 1.082 0.013 0.975 0.010 -DRB C17 C18 double 1.390 0.020 1.390 0.020 -DRB C38 C17 single 1.506 0.020 1.506 0.020 -DRB C18 C19 single 1.390 0.020 1.390 0.020 -DRB H18 C18 single 1.082 0.013 0.975 0.010 -DRB C19 C20 double 1.487 0.020 1.487 0.020 -DRB C20 C21 single 1.390 0.020 1.390 0.020 -DRB C20 N25 single 1.410 0.020 1.410 0.020 -DRB C21 C22 double 1.390 0.020 1.390 0.020 -DRB H21 C21 single 1.082 0.013 0.975 0.010 -DRB C23 C22 single 1.390 0.020 1.390 0.020 -DRB C22 C39 single 1.511 0.020 1.511 0.020 -DRB C24 C23 double 1.390 0.020 1.390 0.020 -DRB H23 C23 single 1.082 0.013 0.975 0.010 -DRB N25 C24 single 1.337 0.020 1.337 0.020 -DRB H24 C24 single 1.082 0.013 0.975 0.010 -DRB N26 C27 single 1.337 0.020 1.337 0.020 -DRB N26 C31 single 1.410 0.020 1.410 0.020 -DRB C27 C28 double 1.390 0.020 1.390 0.020 -DRB H27 C27 single 1.082 0.013 0.975 0.010 -DRB C28 C29 single 1.390 0.020 1.390 0.020 -DRB H28 C28 single 1.082 0.013 0.975 0.010 -DRB C29 C30 double 1.390 0.020 1.390 0.020 -DRB H29 C29 single 1.082 0.013 0.975 0.010 -DRB C30 C31 single 1.390 0.020 1.390 0.020 -DRB H30 C30 single 1.082 0.013 0.975 0.010 -DRB C31 C32 double 1.487 0.020 1.487 0.020 -DRB C32 C33 single 1.390 0.020 1.390 0.020 -DRB C32 N37 single 1.410 0.020 1.410 0.020 -DRB C33 C34 double 1.390 0.020 1.390 0.020 -DRB H33 C33 single 1.082 0.013 0.975 0.010 -DRB C34 C35 single 1.390 0.020 1.390 0.020 -DRB H34 C34 single 1.082 0.013 0.975 0.010 -DRB C35 C36 double 1.390 0.020 1.390 0.020 -DRB H35 C35 single 1.082 0.013 0.975 0.010 -DRB C36 N37 single 1.337 0.020 1.337 0.020 -DRB H36 C36 single 1.082 0.013 0.975 0.010 -DRB H383 C38 single 1.089 0.010 0.989 0.005 -DRB H382 C38 single 1.089 0.010 0.989 0.005 -DRB H381 C38 single 1.089 0.010 0.989 0.005 -DRB C39 C40 single 1.524 0.020 1.524 0.020 -DRB H392 C39 single 1.089 0.010 0.989 0.005 -DRB H391 C39 single 1.089 0.010 0.989 0.005 -DRB C40 C41 single 1.524 0.020 1.524 0.020 -DRB H402 C40 single 1.089 0.010 0.989 0.005 -DRB H401 C40 single 1.089 0.010 0.989 0.005 -DRB C41 C42 single 1.524 0.020 1.524 0.020 -DRB H412 C41 single 1.089 0.010 0.989 0.005 -DRB H411 C41 single 1.089 0.010 0.989 0.005 -DRB C42 C43 single 1.524 0.020 1.524 0.020 -DRB H422 C42 single 1.089 0.010 0.989 0.005 -DRB H421 C42 single 1.089 0.010 0.989 0.005 -DRB C43 C44 single 1.524 0.020 1.524 0.020 -DRB H432 C43 single 1.089 0.010 0.989 0.005 -DRB H431 C43 single 1.089 0.010 0.989 0.005 -DRB C44 C45 single 1.524 0.020 1.524 0.020 -DRB H442 C44 single 1.089 0.010 0.989 0.005 -DRB H441 C44 single 1.089 0.010 0.989 0.005 -DRB C45 C46 single 1.524 0.020 1.524 0.020 -DRB H452 C45 single 1.089 0.010 0.989 0.005 -DRB H451 C45 single 1.089 0.010 0.989 0.005 -DRB C46 C48 single 1.510 0.020 1.510 0.020 -DRB H462 C46 single 1.089 0.010 0.989 0.005 -DRB H461 C46 single 1.089 0.010 0.989 0.005 -DRB C48 O47 double 1.220 0.020 1.220 0.020 -DRB N49 C48 single 1.330 0.020 1.330 0.020 -DRB C53 N49 single 1.450 0.020 1.450 0.020 -DRB H49 N49 single 1.016 0.010 0.899 0.007 -DRB C50 C51 single 1.524 0.020 1.524 0.020 -DRB C50 C57 single 1.524 0.020 1.524 0.020 -DRB C50 C58 single 1.524 0.020 1.524 0.020 -DRB H50 C50 single 1.089 0.010 0.989 0.005 -DRB C51 C52 single 1.524 0.020 1.524 0.020 -DRB H512 C51 single 1.089 0.010 0.989 0.005 -DRB H511 C51 single 1.089 0.010 0.989 0.005 -DRB C52 C53 single 1.524 0.020 1.524 0.020 -DRB C52 C59 single 1.524 0.020 1.524 0.020 -DRB H52 C52 single 1.089 0.010 0.989 0.005 -DRB C54 C53 single 1.524 0.020 1.524 0.020 -DRB H53 C53 single 1.089 0.010 0.989 0.005 -DRB C55 C54 single 1.524 0.020 1.524 0.020 -DRB C58 C54 single 1.524 0.020 1.524 0.020 -DRB H54 C54 single 1.089 0.010 0.989 0.005 -DRB C56 C55 single 1.524 0.020 1.524 0.020 -DRB H552 C55 single 1.089 0.010 0.989 0.005 -DRB H551 C55 single 1.089 0.010 0.989 0.005 -DRB C57 C56 single 1.524 0.020 1.524 0.020 -DRB C59 C56 single 1.524 0.020 1.524 0.020 -DRB H56 C56 single 1.089 0.010 0.989 0.005 -DRB H572 C57 single 1.089 0.010 0.989 0.005 -DRB H571 C57 single 1.089 0.010 0.989 0.005 -DRB H582 C58 single 1.089 0.010 0.989 0.005 -DRB H581 C58 single 1.089 0.010 0.989 0.005 -DRB H592 C59 single 1.089 0.010 0.989 0.005 -DRB H591 C59 single 1.089 0.010 0.989 0.005 +DRB RU N2 SINGLE n 2.07 0.06 2.07 0.06 +DRB RU N13 SINGLE n 2.07 0.06 2.07 0.06 +DRB RU N14 SINGLE n 2.07 0.06 2.07 0.06 +DRB RU N25 SINGLE n 2.07 0.06 2.07 0.06 +DRB RU N26 SINGLE n 2.07 0.06 2.07 0.06 +DRB RU N37 SINGLE n 2.07 0.06 2.07 0.06 +DRB N2 C3 SINGLE n 1.334 0.0140 1.334 0.0140 +DRB N2 C7 SINGLE n 1.325 0.0155 1.325 0.0155 +DRB C3 C4 DOUBLE n 1.369 0.0200 1.369 0.0200 +DRB C4 C5 SINGLE n 1.376 0.0163 1.376 0.0163 +DRB C5 C6 DOUBLE n 1.380 0.0143 1.380 0.0143 +DRB C6 C7 SINGLE n 1.395 0.0196 1.395 0.0196 +DRB C7 C8 DOUBLE n 1.486 0.0113 1.486 0.0113 +DRB C8 C9 SINGLE n 1.395 0.0196 1.395 0.0196 +DRB C8 N13 SINGLE n 1.325 0.0155 1.325 0.0155 +DRB C9 C10 DOUBLE n 1.380 0.0143 1.380 0.0143 +DRB C10 C11 SINGLE n 1.376 0.0163 1.376 0.0163 +DRB C11 C12 DOUBLE n 1.369 0.0200 1.369 0.0200 +DRB C12 N13 SINGLE n 1.334 0.0140 1.334 0.0140 +DRB N14 C15 SINGLE n 1.334 0.0140 1.334 0.0140 +DRB N14 C19 SINGLE n 1.325 0.0155 1.325 0.0155 +DRB C15 C16 DOUBLE n 1.374 0.0175 1.374 0.0175 +DRB C16 C17 SINGLE n 1.387 0.0157 1.387 0.0157 +DRB C17 C18 DOUBLE n 1.386 0.0141 1.386 0.0141 +DRB C17 C38 SINGLE n 1.504 0.0191 1.504 0.0191 +DRB C18 C19 SINGLE n 1.390 0.0200 1.390 0.0200 +DRB C19 C20 DOUBLE n 1.486 0.0113 1.486 0.0113 +DRB C20 C21 SINGLE n 1.390 0.0200 1.390 0.0200 +DRB C20 N25 SINGLE n 1.325 0.0155 1.325 0.0155 +DRB C21 C22 DOUBLE n 1.394 0.0113 1.394 0.0113 +DRB C22 C23 SINGLE n 1.382 0.0124 1.382 0.0124 +DRB C22 C39 SINGLE n 1.511 0.0165 1.511 0.0165 +DRB C23 C24 DOUBLE n 1.374 0.0175 1.374 0.0175 +DRB C24 N25 SINGLE n 1.334 0.0140 1.334 0.0140 +DRB N26 C27 SINGLE n 1.334 0.0140 1.334 0.0140 +DRB N26 C31 SINGLE n 1.325 0.0155 1.325 0.0155 +DRB C27 C28 DOUBLE n 1.369 0.0200 1.369 0.0200 +DRB C28 C29 SINGLE n 1.376 0.0163 1.376 0.0163 +DRB C29 C30 DOUBLE n 1.380 0.0143 1.380 0.0143 +DRB C30 C31 SINGLE n 1.395 0.0196 1.395 0.0196 +DRB C31 C32 DOUBLE n 1.486 0.0113 1.486 0.0113 +DRB C32 C33 SINGLE n 1.395 0.0196 1.395 0.0196 +DRB C32 N37 SINGLE n 1.325 0.0155 1.325 0.0155 +DRB C33 C34 DOUBLE n 1.380 0.0143 1.380 0.0143 +DRB C34 C35 SINGLE n 1.376 0.0163 1.376 0.0163 +DRB C35 C36 DOUBLE n 1.369 0.0200 1.369 0.0200 +DRB C36 N37 SINGLE n 1.334 0.0140 1.334 0.0140 +DRB C39 C40 SINGLE n 1.522 0.0200 1.522 0.0200 +DRB C40 C41 SINGLE n 1.525 0.0100 1.525 0.0100 +DRB C41 C42 SINGLE n 1.523 0.0122 1.523 0.0122 +DRB C42 C43 SINGLE n 1.523 0.0122 1.523 0.0122 +DRB C43 C44 SINGLE n 1.523 0.0122 1.523 0.0122 +DRB C44 C45 SINGLE n 1.525 0.0102 1.525 0.0102 +DRB C45 C46 SINGLE n 1.517 0.0200 1.517 0.0200 +DRB C46 C48 SINGLE n 1.513 0.0130 1.513 0.0130 +DRB O47 C48 DOUBLE n 1.227 0.0138 1.227 0.0138 +DRB C48 N49 SINGLE n 1.338 0.0100 1.338 0.0100 +DRB N49 C53 SINGLE n 1.461 0.0100 1.461 0.0100 +DRB C50 C51 SINGLE n 1.532 0.0129 1.532 0.0129 +DRB C50 C57 SINGLE n 1.531 0.0100 1.531 0.0100 +DRB C50 C58 SINGLE n 1.532 0.0129 1.532 0.0129 +DRB C51 C52 SINGLE n 1.532 0.0102 1.532 0.0102 +DRB C52 C53 SINGLE n 1.538 0.0116 1.538 0.0116 +DRB C52 C59 SINGLE n 1.532 0.0102 1.532 0.0102 +DRB C53 C54 SINGLE n 1.538 0.0116 1.538 0.0116 +DRB C54 C55 SINGLE n 1.532 0.0102 1.532 0.0102 +DRB C54 C58 SINGLE n 1.532 0.0102 1.532 0.0102 +DRB C55 C56 SINGLE n 1.532 0.0129 1.532 0.0129 +DRB C56 C57 SINGLE n 1.531 0.0100 1.531 0.0100 +DRB C56 C59 SINGLE n 1.532 0.0129 1.532 0.0129 +DRB C3 H3 SINGLE n 1.085 0.0150 0.942 0.0195 +DRB C4 H4 SINGLE n 1.085 0.0150 0.942 0.0163 +DRB C5 H5 SINGLE n 1.085 0.0150 0.942 0.0165 +DRB C6 H6 SINGLE n 1.085 0.0150 0.941 0.0154 +DRB C9 H9 SINGLE n 1.085 0.0150 0.941 0.0154 +DRB C10 H10 SINGLE n 1.085 0.0150 0.942 0.0165 +DRB C11 H11 SINGLE n 1.085 0.0150 0.942 0.0163 +DRB C12 H12 SINGLE n 1.085 0.0150 0.942 0.0195 +DRB C15 H15 SINGLE n 1.085 0.0150 0.942 0.0195 +DRB C16 H16 SINGLE n 1.085 0.0150 0.943 0.0134 +DRB C18 H18 SINGLE n 1.085 0.0150 0.945 0.0102 +DRB C21 H21 SINGLE n 1.085 0.0150 0.945 0.0102 +DRB C23 H23 SINGLE n 1.085 0.0150 0.943 0.0134 +DRB C24 H24 SINGLE n 1.085 0.0150 0.942 0.0195 +DRB C27 H27 SINGLE n 1.085 0.0150 0.942 0.0195 +DRB C28 H28 SINGLE n 1.085 0.0150 0.942 0.0163 +DRB C29 H29 SINGLE n 1.085 0.0150 0.942 0.0165 +DRB C30 H30 SINGLE n 1.085 0.0150 0.941 0.0154 +DRB C33 H33 SINGLE n 1.085 0.0150 0.941 0.0154 +DRB C34 H34 SINGLE n 1.085 0.0150 0.942 0.0165 +DRB C35 H35 SINGLE n 1.085 0.0150 0.942 0.0163 +DRB C36 H36 SINGLE n 1.085 0.0150 0.942 0.0195 +DRB C38 H383 SINGLE n 1.092 0.0100 0.971 0.0157 +DRB C38 H382 SINGLE n 1.092 0.0100 0.971 0.0157 +DRB C38 H381 SINGLE n 1.092 0.0100 0.971 0.0157 +DRB C39 H392 SINGLE n 1.092 0.0100 0.980 0.0200 +DRB C39 H391 SINGLE n 1.092 0.0100 0.980 0.0200 +DRB C40 H402 SINGLE n 1.092 0.0100 0.982 0.0161 +DRB C40 H401 SINGLE n 1.092 0.0100 0.982 0.0161 +DRB C41 H412 SINGLE n 1.092 0.0100 0.982 0.0163 +DRB C41 H411 SINGLE n 1.092 0.0100 0.982 0.0163 +DRB C42 H422 SINGLE n 1.092 0.0100 0.982 0.0163 +DRB C42 H421 SINGLE n 1.092 0.0100 0.982 0.0163 +DRB C43 H432 SINGLE n 1.092 0.0100 0.982 0.0163 +DRB C43 H431 SINGLE n 1.092 0.0100 0.982 0.0163 +DRB C44 H442 SINGLE n 1.092 0.0100 0.982 0.0163 +DRB C44 H441 SINGLE n 1.092 0.0100 0.982 0.0163 +DRB C45 H452 SINGLE n 1.092 0.0100 0.982 0.0161 +DRB C45 H451 SINGLE n 1.092 0.0100 0.982 0.0161 +DRB C46 H462 SINGLE n 1.092 0.0100 0.981 0.0172 +DRB C46 H461 SINGLE n 1.092 0.0100 0.981 0.0172 +DRB N49 H49 SINGLE n 1.013 0.0120 0.871 0.0200 +DRB C50 H50 SINGLE n 1.092 0.0100 0.993 0.0179 +DRB C51 H512 SINGLE n 1.092 0.0100 0.989 0.0100 +DRB C51 H511 SINGLE n 1.092 0.0100 0.989 0.0100 +DRB C52 H52 SINGLE n 1.092 0.0100 0.998 0.0100 +DRB C53 H53 SINGLE n 1.092 0.0100 0.989 0.0190 +DRB C54 H54 SINGLE n 1.092 0.0100 0.998 0.0100 +DRB C55 H552 SINGLE n 1.092 0.0100 0.989 0.0100 +DRB C55 H551 SINGLE n 1.092 0.0100 0.989 0.0100 +DRB C56 H56 SINGLE n 1.092 0.0100 0.993 0.0179 +DRB C57 H572 SINGLE n 1.092 0.0100 0.985 0.0155 +DRB C57 H571 SINGLE n 1.092 0.0100 0.985 0.0155 +DRB C58 H582 SINGLE n 1.092 0.0100 0.989 0.0100 +DRB C58 H581 SINGLE n 1.092 0.0100 0.989 0.0100 +DRB C59 H592 SINGLE n 1.092 0.0100 0.989 0.0100 +DRB C59 H591 SINGLE n 1.092 0.0100 0.989 0.0100 loop_ _chem_comp_angle.comp_id @@ -415,249 +537,249 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DRB O47 C48 N49 123.000 3.000 -DRB O47 C48 C46 120.500 3.000 -DRB N49 C48 C46 116.500 3.000 -DRB C48 N49 H49 120.000 3.000 -DRB C48 N49 C53 121.500 3.000 -DRB H49 N49 C53 118.500 3.000 -DRB N49 C53 H53 108.550 3.000 -DRB N49 C53 C54 110.000 3.000 -DRB N49 C53 C52 110.000 3.000 -DRB H53 C53 C54 108.340 3.000 -DRB H53 C53 C52 108.340 3.000 -DRB C54 C53 C52 111.000 3.000 -DRB C53 C54 H54 108.340 3.000 -DRB C53 C54 C55 111.000 3.000 -DRB C53 C54 C58 111.000 3.000 -DRB H54 C54 C55 108.340 3.000 -DRB H54 C54 C58 108.340 3.000 -DRB C55 C54 C58 109.470 3.000 -DRB C54 C55 H552 109.470 3.000 -DRB C54 C55 H551 109.470 3.000 -DRB C54 C55 C56 111.000 3.000 -DRB H552 C55 H551 107.900 3.000 -DRB H552 C55 C56 109.470 3.000 -DRB H551 C55 C56 109.470 3.000 -DRB C55 C56 H56 108.340 3.000 -DRB C55 C56 C57 109.470 3.000 -DRB C55 C56 C59 109.470 3.000 -DRB H56 C56 C57 108.340 3.000 -DRB H56 C56 C59 108.340 3.000 -DRB C57 C56 C59 109.470 3.000 -DRB C56 C57 H571 109.470 3.000 -DRB C56 C57 H572 109.470 3.000 -DRB C56 C57 C50 111.000 3.000 -DRB H571 C57 H572 107.900 3.000 -DRB H571 C57 C50 109.470 3.000 -DRB H572 C57 C50 109.470 3.000 -DRB C56 C59 H592 109.470 3.000 -DRB C56 C59 H591 109.470 3.000 -DRB C56 C59 C52 111.000 3.000 -DRB H592 C59 H591 107.900 3.000 -DRB H592 C59 C52 109.470 3.000 -DRB H591 C59 C52 109.470 3.000 -DRB C59 C52 H52 108.340 3.000 -DRB C59 C52 C51 109.470 3.000 -DRB C59 C52 C53 111.000 3.000 -DRB H52 C52 C51 108.340 3.000 -DRB H52 C52 C53 108.340 3.000 -DRB C51 C52 C53 111.000 3.000 -DRB C52 C51 H511 109.470 3.000 -DRB C52 C51 H512 109.470 3.000 -DRB C52 C51 C50 111.000 3.000 -DRB H511 C51 H512 107.900 3.000 -DRB H511 C51 C50 109.470 3.000 -DRB H512 C51 C50 109.470 3.000 -DRB C54 C58 H582 109.470 3.000 -DRB C54 C58 H581 109.470 3.000 -DRB C54 C58 C50 111.000 3.000 -DRB H582 C58 H581 107.900 3.000 -DRB H582 C58 C50 109.470 3.000 -DRB H581 C58 C50 109.470 3.000 -DRB C58 C50 H50 108.340 3.000 -DRB C58 C50 C51 109.470 3.000 -DRB C58 C50 C57 109.470 3.000 -DRB C51 C50 C57 109.470 3.000 -DRB H50 C50 C51 108.340 3.000 -DRB H50 C50 C57 108.340 3.000 -DRB C48 C46 H462 109.470 3.000 -DRB C48 C46 H461 109.470 3.000 -DRB C48 C46 C45 109.470 3.000 -DRB H462 C46 H461 107.900 3.000 -DRB H462 C46 C45 109.470 3.000 -DRB H461 C46 C45 109.470 3.000 -DRB C46 C45 H452 109.470 3.000 -DRB C46 C45 H451 109.470 3.000 -DRB C46 C45 C44 111.000 3.000 -DRB H452 C45 H451 107.900 3.000 -DRB H452 C45 C44 109.470 3.000 -DRB H451 C45 C44 109.470 3.000 -DRB C45 C44 H442 109.470 3.000 -DRB C45 C44 H441 109.470 3.000 -DRB C45 C44 C43 111.000 3.000 -DRB H442 C44 H441 107.900 3.000 -DRB H442 C44 C43 109.470 3.000 -DRB H441 C44 C43 109.470 3.000 -DRB C44 C43 H432 109.470 3.000 -DRB C44 C43 H431 109.470 3.000 -DRB C44 C43 C42 111.000 3.000 -DRB H432 C43 H431 107.900 3.000 -DRB H432 C43 C42 109.470 3.000 -DRB H431 C43 C42 109.470 3.000 -DRB C43 C42 H422 109.470 3.000 -DRB C43 C42 H421 109.470 3.000 -DRB C43 C42 C41 111.000 3.000 -DRB H422 C42 H421 107.900 3.000 -DRB H422 C42 C41 109.470 3.000 -DRB H421 C42 C41 109.470 3.000 -DRB C42 C41 H412 109.470 3.000 -DRB C42 C41 H411 109.470 3.000 -DRB C42 C41 C40 111.000 3.000 -DRB H412 C41 H411 107.900 3.000 -DRB H412 C41 C40 109.470 3.000 -DRB H411 C41 C40 109.470 3.000 -DRB C41 C40 H402 109.470 3.000 -DRB C41 C40 H401 109.470 3.000 -DRB C41 C40 C39 111.000 3.000 -DRB H402 C40 H401 107.900 3.000 -DRB H402 C40 C39 109.470 3.000 -DRB H401 C40 C39 109.470 3.000 -DRB C40 C39 H392 109.470 3.000 -DRB C40 C39 H391 109.470 3.000 -DRB C40 C39 C22 109.470 3.000 -DRB H392 C39 H391 107.900 3.000 -DRB H392 C39 C22 109.470 3.000 -DRB H391 C39 C22 109.470 3.000 -DRB C39 C22 C21 120.000 3.000 -DRB C39 C22 C23 120.000 3.000 -DRB C21 C22 C23 120.000 3.000 -DRB C22 C21 H21 120.000 3.000 -DRB C22 C21 C20 120.000 3.000 -DRB H21 C21 C20 120.000 3.000 -DRB C22 C23 H23 120.000 3.000 -DRB C22 C23 C24 120.000 3.000 -DRB H23 C23 C24 120.000 3.000 -DRB C23 C24 H24 120.000 3.000 -DRB C23 C24 N25 120.000 3.000 -DRB H24 C24 N25 120.000 3.000 -DRB C24 N25 C20 120.000 3.000 -DRB C24 N25 RU 120.000 3.000 -DRB C20 N25 RU 120.000 3.000 -DRB N25 C20 C19 120.000 3.000 -DRB N25 C20 C21 120.000 3.000 -DRB C19 C20 C21 120.000 3.000 -DRB C20 C19 C18 120.000 3.000 -DRB C20 C19 N14 120.000 3.000 -DRB C18 C19 N14 120.000 3.000 -DRB C19 C18 H18 120.000 3.000 -DRB C19 C18 C17 120.000 3.000 -DRB H18 C18 C17 120.000 3.000 -DRB C18 C17 C38 120.000 3.000 -DRB C18 C17 C16 120.000 3.000 -DRB C38 C17 C16 120.000 3.000 -DRB C17 C38 H381 109.470 3.000 -DRB C17 C38 H382 109.470 3.000 -DRB C17 C38 H383 109.470 3.000 -DRB H381 C38 H382 109.470 3.000 -DRB H381 C38 H383 109.470 3.000 -DRB H382 C38 H383 109.470 3.000 -DRB C17 C16 H16 120.000 3.000 -DRB C17 C16 C15 120.000 3.000 -DRB H16 C16 C15 120.000 3.000 -DRB C16 C15 H15 120.000 3.000 -DRB C16 C15 N14 120.000 3.000 -DRB H15 C15 N14 120.000 3.000 -DRB C19 N14 RU 120.000 3.000 -DRB C19 N14 C15 120.000 3.000 -DRB RU N14 C15 120.000 3.000 -DRB N25 RU N37 90.000 3.000 -DRB N25 RU N13 180.000 3.000 -DRB N25 RU N2 90.000 3.000 -DRB N25 RU N14 90.000 3.000 -DRB N25 RU N26 90.000 3.000 -DRB N37 RU N13 90.000 3.000 -DRB N2 RU N14 90.000 3.000 -DRB N2 RU N26 180.000 3.000 -DRB N14 RU N26 90.000 3.000 -DRB N37 RU N2 90.000 3.000 -DRB N13 RU N2 90.000 3.000 -DRB N37 RU N14 180.000 3.000 -DRB N13 RU N14 90.000 3.000 -DRB N37 RU N26 90.000 3.000 -DRB N13 RU N26 90.000 3.000 -DRB RU N37 C36 120.000 3.000 -DRB RU N37 C32 120.000 3.000 -DRB C36 N37 C32 120.000 3.000 -DRB N37 C36 H36 120.000 3.000 -DRB N37 C36 C35 120.000 3.000 -DRB H36 C36 C35 120.000 3.000 -DRB C36 C35 H35 120.000 3.000 -DRB C36 C35 C34 120.000 3.000 -DRB H35 C35 C34 120.000 3.000 -DRB C35 C34 H34 120.000 3.000 -DRB C35 C34 C33 120.000 3.000 -DRB H34 C34 C33 120.000 3.000 -DRB C34 C33 H33 120.000 3.000 -DRB C34 C33 C32 120.000 3.000 -DRB H33 C33 C32 120.000 3.000 -DRB N37 C32 C31 120.000 3.000 -DRB N37 C32 C33 120.000 3.000 -DRB C31 C32 C33 120.000 3.000 -DRB C32 C31 C30 120.000 3.000 -DRB C32 C31 N26 120.000 3.000 -DRB C30 C31 N26 120.000 3.000 -DRB C31 C30 H30 120.000 3.000 -DRB C31 C30 C29 120.000 3.000 -DRB H30 C30 C29 120.000 3.000 -DRB C30 C29 H29 120.000 3.000 -DRB C30 C29 C28 120.000 3.000 -DRB H29 C29 C28 120.000 3.000 -DRB C29 C28 H28 120.000 3.000 -DRB C29 C28 C27 120.000 3.000 -DRB H28 C28 C27 120.000 3.000 -DRB C28 C27 H27 120.000 3.000 -DRB C28 C27 N26 120.000 3.000 -DRB H27 C27 N26 120.000 3.000 -DRB C31 N26 RU 120.000 3.000 -DRB C31 N26 C27 120.000 3.000 -DRB RU N26 C27 120.000 3.000 -DRB RU N13 C12 120.000 3.000 -DRB RU N13 C8 120.000 3.000 -DRB C12 N13 C8 120.000 3.000 -DRB N13 C12 H12 120.000 3.000 -DRB N13 C12 C11 120.000 3.000 -DRB H12 C12 C11 120.000 3.000 -DRB C12 C11 H11 120.000 3.000 -DRB C12 C11 C10 120.000 3.000 -DRB H11 C11 C10 120.000 3.000 -DRB C11 C10 H10 120.000 3.000 -DRB C11 C10 C9 120.000 3.000 -DRB H10 C10 C9 120.000 3.000 -DRB C10 C9 H9 120.000 3.000 -DRB C10 C9 C8 120.000 3.000 -DRB H9 C9 C8 120.000 3.000 -DRB N13 C8 C7 120.000 3.000 -DRB N13 C8 C9 120.000 3.000 -DRB C7 C8 C9 120.000 3.000 -DRB C8 C7 N2 120.000 3.000 -DRB C8 C7 C6 120.000 3.000 -DRB N2 C7 C6 120.000 3.000 -DRB C7 N2 RU 120.000 3.000 -DRB C7 N2 C3 120.000 3.000 -DRB RU N2 C3 120.000 3.000 -DRB C7 C6 H6 120.000 3.000 -DRB C7 C6 C5 120.000 3.000 -DRB H6 C6 C5 120.000 3.000 -DRB C6 C5 H5 120.000 3.000 -DRB C6 C5 C4 120.000 3.000 -DRB H5 C5 C4 120.000 3.000 -DRB C5 C4 H4 120.000 3.000 -DRB C5 C4 C3 120.000 3.000 -DRB H4 C4 C3 120.000 3.000 -DRB C4 C3 H3 120.000 3.000 -DRB C4 C3 N2 120.000 3.000 -DRB H3 C3 N2 120.000 3.000 +DRB RU N2 C3 121.0515 5.0 +DRB RU N2 C7 121.0515 5.0 +DRB RU N13 C8 121.0515 5.0 +DRB RU N13 C12 121.0515 5.0 +DRB RU N14 C15 121.0025 5.0 +DRB RU N14 C19 121.0025 5.0 +DRB RU N25 C20 121.0375 5.0 +DRB RU N25 C24 121.0375 5.0 +DRB RU N26 C27 121.0515 5.0 +DRB RU N26 C31 121.0515 5.0 +DRB RU N37 C32 121.0515 5.0 +DRB RU N37 C36 121.0515 5.0 +DRB C3 N2 C7 117.897 1.50 +DRB N2 C3 C4 122.334 1.50 +DRB N2 C3 H3 118.972 1.50 +DRB C4 C3 H3 118.694 3.00 +DRB C3 C4 C5 119.824 3.00 +DRB C3 C4 H4 121.138 3.00 +DRB C5 C4 H4 119.037 1.50 +DRB C4 C5 C6 119.365 1.50 +DRB C4 C5 H5 120.385 1.50 +DRB C6 C5 H5 120.249 1.50 +DRB C5 C6 C7 119.748 2.76 +DRB C5 C6 H6 120.309 1.50 +DRB C7 C6 H6 119.944 2.02 +DRB N2 C7 C6 120.832 3.00 +DRB N2 C7 C8 117.967 1.50 +DRB C6 C7 C8 121.201 1.68 +DRB C7 C8 C9 121.201 1.68 +DRB C7 C8 N13 117.967 1.50 +DRB C9 C8 N13 120.832 3.00 +DRB C8 C9 C10 119.748 2.76 +DRB C8 C9 H9 119.944 2.02 +DRB C10 C9 H9 120.309 1.50 +DRB C9 C10 C11 119.365 1.50 +DRB C9 C10 H10 120.249 1.50 +DRB C11 C10 H10 120.385 1.50 +DRB C10 C11 C12 119.824 3.00 +DRB C10 C11 H11 119.037 1.50 +DRB C12 C11 H11 121.138 3.00 +DRB C11 C12 N13 122.334 1.50 +DRB C11 C12 H12 118.694 3.00 +DRB N13 C12 H12 118.972 1.50 +DRB C8 N13 C12 117.897 1.50 +DRB C15 N14 C19 117.995 1.50 +DRB N14 C15 C16 122.432 1.50 +DRB N14 C15 H15 119.014 1.50 +DRB C16 C15 H15 118.554 3.00 +DRB C15 C16 C17 120.467 1.50 +DRB C15 C16 H16 121.524 2.12 +DRB C17 C16 H16 118.009 1.50 +DRB C16 C17 C18 117.294 1.50 +DRB C16 C17 C38 121.456 1.50 +DRB C18 C17 C38 121.249 1.50 +DRB C17 C18 C19 120.881 3.00 +DRB C17 C18 H18 119.366 1.50 +DRB C19 C18 H18 119.752 2.02 +DRB N14 C19 C18 120.930 3.00 +DRB N14 C19 C20 117.918 1.50 +DRB C18 C19 C20 121.152 1.68 +DRB C19 C20 C21 121.187 1.68 +DRB C19 C20 N25 117.953 1.50 +DRB C21 C20 N25 120.860 3.00 +DRB C20 C21 C22 120.811 3.00 +DRB C20 C21 H21 119.555 2.02 +DRB C22 C21 H21 119.634 1.50 +DRB C21 C22 C23 117.644 1.50 +DRB C21 C22 C39 120.968 1.50 +DRB C23 C22 C39 121.388 2.70 +DRB C22 C23 C24 120.397 1.50 +DRB C22 C23 H23 117.998 1.50 +DRB C24 C23 H23 121.604 2.12 +DRB C23 C24 N25 122.362 1.50 +DRB C23 C24 H24 118.589 3.00 +DRB N25 C24 H24 119.049 1.50 +DRB C20 N25 C24 117.925 1.50 +DRB C27 N26 C31 117.897 1.50 +DRB N26 C27 C28 122.334 1.50 +DRB N26 C27 H27 118.972 1.50 +DRB C28 C27 H27 118.694 3.00 +DRB C27 C28 C29 119.824 3.00 +DRB C27 C28 H28 121.138 3.00 +DRB C29 C28 H28 119.037 1.50 +DRB C28 C29 C30 119.365 1.50 +DRB C28 C29 H29 120.385 1.50 +DRB C30 C29 H29 120.249 1.50 +DRB C29 C30 C31 119.748 2.76 +DRB C29 C30 H30 120.309 1.50 +DRB C31 C30 H30 119.944 2.02 +DRB N26 C31 C30 120.832 3.00 +DRB N26 C31 C32 117.967 1.50 +DRB C30 C31 C32 121.201 1.68 +DRB C31 C32 C33 121.201 1.68 +DRB C31 C32 N37 117.967 1.50 +DRB C33 C32 N37 120.832 3.00 +DRB C32 C33 C34 119.748 2.76 +DRB C32 C33 H33 119.944 2.02 +DRB C34 C33 H33 120.309 1.50 +DRB C33 C34 C35 119.365 1.50 +DRB C33 C34 H34 120.249 1.50 +DRB C35 C34 H34 120.385 1.50 +DRB C34 C35 C36 119.824 3.00 +DRB C34 C35 H35 119.037 1.50 +DRB C36 C35 H35 121.138 3.00 +DRB C35 C36 N37 122.334 1.50 +DRB C35 C36 H36 118.694 3.00 +DRB N37 C36 H36 118.972 1.50 +DRB C32 N37 C36 117.897 1.50 +DRB C17 C38 H383 109.544 1.50 +DRB C17 C38 H382 109.544 1.50 +DRB C17 C38 H381 109.544 1.50 +DRB H383 C38 H382 109.274 3.00 +DRB H383 C38 H381 109.274 3.00 +DRB H382 C38 H381 109.274 3.00 +DRB C22 C39 C40 111.860 1.50 +DRB C22 C39 H392 108.827 1.50 +DRB C22 C39 H391 108.827 1.50 +DRB C40 C39 H392 108.624 1.50 +DRB C40 C39 H391 108.624 1.50 +DRB H392 C39 H391 107.579 1.53 +DRB C39 C40 C41 114.957 2.97 +DRB C39 C40 H402 108.546 1.50 +DRB C39 C40 H401 108.546 1.50 +DRB C41 C40 H402 108.552 1.50 +DRB C41 C40 H401 108.552 1.50 +DRB H402 C40 H401 107.600 1.65 +DRB C40 C41 C42 115.267 3.00 +DRB C40 C41 H412 108.457 1.50 +DRB C40 C41 H411 108.457 1.50 +DRB C42 C41 H412 108.648 1.50 +DRB C42 C41 H411 108.648 1.50 +DRB H412 C41 H411 107.566 1.82 +DRB C41 C42 C43 114.444 3.00 +DRB C41 C42 H422 108.648 1.50 +DRB C41 C42 H421 108.648 1.50 +DRB C43 C42 H422 108.648 1.50 +DRB C43 C42 H421 108.648 1.50 +DRB H422 C42 H421 107.566 1.82 +DRB C42 C43 C44 114.444 3.00 +DRB C42 C43 H432 108.648 1.50 +DRB C42 C43 H431 108.648 1.50 +DRB C44 C43 H432 108.648 1.50 +DRB C44 C43 H431 108.648 1.50 +DRB H432 C43 H431 107.566 1.82 +DRB C43 C44 C45 114.444 3.00 +DRB C43 C44 H442 108.648 1.50 +DRB C43 C44 H441 108.648 1.50 +DRB C45 C44 H442 108.648 1.50 +DRB C45 C44 H441 108.648 1.50 +DRB H442 C44 H441 107.566 1.82 +DRB C44 C45 C46 113.359 1.65 +DRB C44 C45 H452 108.648 1.50 +DRB C44 C45 H451 108.648 1.50 +DRB C46 C45 H452 108.843 1.50 +DRB C46 C45 H451 108.843 1.50 +DRB H452 C45 H451 107.566 1.82 +DRB C45 C46 C48 113.495 2.86 +DRB C45 C46 H462 108.951 1.50 +DRB C45 C46 H461 108.951 1.50 +DRB C48 C46 H462 108.903 1.50 +DRB C48 C46 H461 108.903 1.50 +DRB H462 C46 H461 107.827 1.56 +DRB C46 C48 O47 121.803 1.50 +DRB C46 C48 N49 115.453 2.70 +DRB O47 C48 N49 122.744 2.00 +DRB C48 N49 C53 122.918 1.57 +DRB C48 N49 H49 117.584 3.00 +DRB C53 N49 H49 119.498 2.19 +DRB C51 C50 C57 109.647 1.50 +DRB C51 C50 C58 109.647 1.50 +DRB C51 C50 H50 109.507 1.50 +DRB C57 C50 C58 109.647 1.50 +DRB C57 C50 H50 109.507 1.50 +DRB C58 C50 H50 109.507 1.50 +DRB C50 C51 C52 110.017 1.50 +DRB C50 C51 H512 109.753 1.50 +DRB C50 C51 H511 109.753 1.50 +DRB C52 C51 H512 109.666 1.50 +DRB C52 C51 H511 109.666 1.50 +DRB H512 C51 H511 108.202 1.50 +DRB C51 C52 C53 109.584 1.50 +DRB C51 C52 C59 109.248 1.50 +DRB C51 C52 H52 109.497 1.50 +DRB C53 C52 C59 109.584 1.50 +DRB C53 C52 H52 109.613 1.50 +DRB C59 C52 H52 109.497 1.50 +DRB N49 C53 C52 111.154 3.00 +DRB N49 C53 C54 111.154 3.00 +DRB N49 C53 H53 107.999 1.50 +DRB C52 C53 C54 108.684 1.50 +DRB C52 C53 H53 107.457 1.50 +DRB C54 C53 H53 107.457 1.50 +DRB C53 C54 C55 109.584 1.50 +DRB C53 C54 C58 109.584 1.50 +DRB C53 C54 H54 109.613 1.50 +DRB C55 C54 C58 109.248 1.50 +DRB C55 C54 H54 109.497 1.50 +DRB C58 C54 H54 109.497 1.50 +DRB C54 C55 C56 110.017 1.50 +DRB C54 C55 H552 109.666 1.50 +DRB C54 C55 H551 109.666 1.50 +DRB C56 C55 H552 109.753 1.50 +DRB C56 C55 H551 109.753 1.50 +DRB H552 C55 H551 108.202 1.50 +DRB C55 C56 C57 109.647 1.50 +DRB C55 C56 C59 109.647 1.50 +DRB C55 C56 H56 109.507 1.50 +DRB C57 C56 C59 109.647 1.50 +DRB C57 C56 H56 109.507 1.50 +DRB C59 C56 H56 109.507 1.50 +DRB C50 C57 C56 109.536 1.50 +DRB C50 C57 H572 109.753 1.50 +DRB C50 C57 H571 109.753 1.50 +DRB C56 C57 H572 109.753 1.50 +DRB C56 C57 H571 109.753 1.50 +DRB H572 C57 H571 108.202 1.50 +DRB C50 C58 C54 110.017 1.50 +DRB C50 C58 H582 109.753 1.50 +DRB C50 C58 H581 109.753 1.50 +DRB C54 C58 H582 109.666 1.50 +DRB C54 C58 H581 109.666 1.50 +DRB H582 C58 H581 108.202 1.50 +DRB C52 C59 C56 110.017 1.50 +DRB C52 C59 H592 109.666 1.50 +DRB C52 C59 H591 109.666 1.50 +DRB C56 C59 H592 109.753 1.50 +DRB C56 C59 H591 109.753 1.50 +DRB H592 C59 H591 108.202 1.50 +DRB N37 RU N2 180.0 3.12 +DRB N37 RU N14 90.0 2.69 +DRB N37 RU N26 90.0 2.69 +DRB N37 RU N25 90.0 2.69 +DRB N37 RU N13 90.0 2.69 +DRB N2 RU N14 90.0 2.69 +DRB N2 RU N26 90.0 2.69 +DRB N2 RU N25 90.0 2.69 +DRB N2 RU N13 90.0 2.69 +DRB N14 RU N26 90.0 2.69 +DRB N14 RU N25 90.0 2.69 +DRB N14 RU N13 180.0 3.12 +DRB N26 RU N25 180.0 3.12 +DRB N26 RU N13 90.0 2.69 +DRB N25 RU N13 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -669,75 +791,69 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DRB CONST_1 O47 C48 N49 C53 0.000 0.000 0 -DRB var_1 C48 N49 C53 C54 -85.012 20.000 3 -DRB var_2 N49 C53 C54 C58 -60.000 20.000 3 -DRB var_3 C53 C54 C55 C56 60.028 20.000 3 -DRB var_4 C54 C55 C56 C59 -59.994 20.000 3 -DRB var_5 C55 C56 C57 C50 -60.050 20.000 3 -DRB var_6 C55 C56 C59 C52 59.998 20.000 3 -DRB var_7 C56 C59 C52 C51 59.942 20.000 3 -DRB var_8 C59 C52 C53 N49 180.000 20.000 3 -DRB var_9 C59 C52 C51 C50 -60.000 20.000 3 -DRB var_10 C53 C54 C58 C50 -60.000 20.000 3 -DRB var_11 C54 C58 C50 C51 60.000 20.000 3 -DRB var_12 C58 C50 C51 C52 -60.000 20.000 3 -DRB var_13 C58 C50 C57 C56 60.059 20.000 3 -DRB var_14 O47 C48 C46 C45 -0.019 20.000 3 -DRB var_15 C48 C46 C45 C44 179.991 20.000 3 -DRB var_16 C46 C45 C44 C43 180.000 20.000 3 -DRB var_17 C45 C44 C43 C42 180.000 20.000 3 -DRB var_18 C44 C43 C42 C41 180.000 20.000 3 -DRB var_19 C43 C42 C41 C40 180.000 20.000 3 -DRB var_20 C42 C41 C40 C39 180.000 20.000 3 -DRB var_21 C41 C40 C39 C22 -179.993 20.000 3 -DRB var_22 C40 C39 C22 C23 -84.992 20.000 2 -DRB CONST_2 C39 C22 C21 C20 180.000 0.000 0 -DRB CONST_3 C39 C22 C23 C24 180.000 0.000 0 -DRB CONST_4 C22 C23 C24 N25 0.000 0.000 0 -DRB CONST_5 C23 C24 N25 RU 180.000 0.000 0 -DRB CONST_6 C24 N25 C20 C19 180.000 0.000 0 -DRB CONST_7 N25 C20 C21 C22 0.000 0.000 0 -DRB CONST_8 N25 C20 C19 N14 0.000 0.000 0 -DRB CONST_9 C20 C19 C18 C17 180.000 0.000 0 -DRB CONST_10 C19 C18 C17 C16 0.000 0.000 0 -DRB var_23 C18 C17 C38 H383 -30.067 20.000 1 -DRB CONST_11 C18 C17 C16 C15 0.000 0.000 0 -DRB CONST_12 C17 C16 C15 N14 0.000 0.000 0 -DRB CONST_13 C20 C19 N14 RU 0.000 0.000 0 -DRB CONST_14 C19 N14 C15 C16 0.000 0.000 0 -DRB var_24 C20 N25 RU N14 0.000 20.000 1 -DRB var_25 C7 N2 RU N13 0.000 20.000 1 -DRB CONST_15 C19 N14 RU N25 0.000 0.000 0 -DRB var_26 C31 N26 RU N37 0.000 20.000 1 -DRB var_27 C32 N37 RU N26 0.000 20.000 1 -DRB CONST_16 RU N37 C36 C35 180.000 0.000 0 -DRB CONST_17 N37 C36 C35 C34 0.000 0.000 0 -DRB CONST_18 C36 C35 C34 C33 0.000 0.000 0 -DRB CONST_19 C35 C34 C33 C32 0.000 0.000 0 -DRB CONST_20 RU N37 C32 C31 0.000 0.000 0 -DRB CONST_21 N37 C32 C33 C34 0.000 0.000 0 -DRB CONST_22 N37 C32 C31 N26 0.000 0.000 0 -DRB CONST_23 C32 C31 C30 C29 180.000 0.000 0 -DRB CONST_24 C31 C30 C29 C28 0.000 0.000 0 -DRB CONST_25 C30 C29 C28 C27 0.000 0.000 0 -DRB CONST_26 C29 C28 C27 N26 0.000 0.000 0 -DRB CONST_27 C32 C31 N26 RU 0.000 0.000 0 -DRB CONST_28 C31 N26 C27 C28 0.000 0.000 0 -DRB var_28 C8 N13 RU N2 0.000 20.000 1 -DRB CONST_29 RU N13 C12 C11 180.000 0.000 0 -DRB CONST_30 N13 C12 C11 C10 0.000 0.000 0 -DRB CONST_31 C12 C11 C10 C9 0.000 0.000 0 -DRB CONST_32 C11 C10 C9 C8 0.000 0.000 0 -DRB CONST_33 RU N13 C8 C7 0.000 0.000 0 -DRB CONST_34 N13 C8 C9 C10 0.000 0.000 0 -DRB CONST_35 N13 C8 C7 C6 180.000 0.000 0 -DRB CONST_36 C8 C7 N2 RU 0.000 0.000 0 -DRB CONST_37 C7 N2 C3 C4 0.000 0.000 0 -DRB CONST_38 C8 C7 C6 C5 180.000 0.000 0 -DRB CONST_39 C7 C6 C5 C4 0.000 0.000 0 -DRB CONST_40 C6 C5 C4 C3 0.000 0.000 0 -DRB CONST_41 C5 C4 C3 N2 0.000 0.000 0 +DRB sp2_sp2_1 C4 C3 N2 C7 0.000 5.0 1 +DRB sp2_sp2_2 C6 C7 N2 C3 0.000 5.0 1 +DRB sp2_sp2_3 C11 C12 N13 C8 0.000 5.0 1 +DRB sp2_sp2_4 C16 C15 N14 C19 0.000 5.0 1 +DRB sp2_sp2_5 C18 C19 N14 C15 0.000 5.0 1 +DRB sp2_sp2_6 N14 C15 C16 C17 0.000 5.0 1 +DRB sp2_sp2_7 C15 C16 C17 C38 180.000 5.0 1 +DRB sp2_sp2_8 C38 C17 C18 C19 180.000 5.0 1 +DRB sp2_sp3_1 C16 C17 C38 H383 150.000 20.0 6 +DRB sp2_sp2_9 C17 C18 C19 N14 0.000 5.0 1 +DRB sp2_sp2_10 N14 C19 C20 C21 0.000 5.0 2 +DRB sp2_sp2_11 C19 C20 C21 C22 180.000 5.0 1 +DRB sp2_sp2_12 C19 C20 N25 C24 180.000 5.0 1 +DRB sp2_sp2_13 C20 C21 C22 C39 180.000 5.0 1 +DRB sp2_sp2_14 N2 C3 C4 C5 0.000 5.0 1 +DRB sp2_sp2_15 C39 C22 C23 C24 180.000 5.0 1 +DRB sp2_sp3_2 C21 C22 C39 C40 -90.000 20.0 6 +DRB sp2_sp2_16 C22 C23 C24 N25 0.000 5.0 1 +DRB sp2_sp2_17 C23 C24 N25 C20 0.000 5.0 1 +DRB sp2_sp2_18 C28 C27 N26 C31 0.000 5.0 1 +DRB sp2_sp2_19 C30 C31 N26 C27 0.000 5.0 1 +DRB sp2_sp2_20 N26 C27 C28 C29 0.000 5.0 1 +DRB sp2_sp2_21 C27 C28 C29 C30 0.000 5.0 1 +DRB sp2_sp2_22 C28 C29 C30 C31 0.000 5.0 1 +DRB sp2_sp2_23 C29 C30 C31 N26 0.000 5.0 1 +DRB sp2_sp2_24 N26 C31 C32 C33 0.000 5.0 2 +DRB sp2_sp2_25 C3 C4 C5 C6 0.000 5.0 1 +DRB sp2_sp2_26 C31 C32 C33 C34 180.000 5.0 1 +DRB sp2_sp2_27 C31 C32 N37 C36 180.000 5.0 1 +DRB sp2_sp2_28 C32 C33 C34 C35 0.000 5.0 1 +DRB sp2_sp2_29 C33 C34 C35 C36 0.000 5.0 1 +DRB sp2_sp2_30 C34 C35 C36 N37 0.000 5.0 1 +DRB sp2_sp2_31 C35 C36 N37 C32 0.000 5.0 1 +DRB sp3_sp3_1 C22 C39 C40 C41 180.000 10.0 3 +DRB sp3_sp3_2 C39 C40 C41 C42 180.000 10.0 3 +DRB sp3_sp3_3 C40 C41 C42 C43 180.000 10.0 3 +DRB sp2_sp2_32 C4 C5 C6 C7 0.000 5.0 1 +DRB sp3_sp3_4 C41 C42 C43 C44 180.000 10.0 3 +DRB sp3_sp3_5 C42 C43 C44 C45 180.000 10.0 3 +DRB sp3_sp3_6 C43 C44 C45 C46 180.000 10.0 3 +DRB sp3_sp3_7 C44 C45 C46 C48 180.000 10.0 3 +DRB sp2_sp3_3 O47 C48 C46 C45 120.000 20.0 6 +DRB sp2_sp2_33 C46 C48 N49 C53 180.000 5.0 2 +DRB sp2_sp3_4 C48 N49 C53 C52 120.000 20.0 6 +DRB sp3_sp3_8 C57 C50 C51 C52 60.000 10.0 3 +DRB sp3_sp3_9 C51 C50 C57 C56 60.000 10.0 3 +DRB sp3_sp3_10 C51 C50 C58 C54 180.000 10.0 3 +DRB sp3_sp3_11 C50 C51 C52 C53 -60.000 10.0 3 +DRB sp2_sp2_34 C5 C6 C7 N2 0.000 5.0 1 +DRB sp3_sp3_12 C51 C52 C53 N49 -60.000 10.0 3 +DRB sp3_sp3_13 C51 C52 C59 C56 60.000 10.0 3 +DRB sp3_sp3_14 N49 C53 C54 C55 180.000 10.0 3 +DRB sp3_sp3_15 C53 C54 C55 C56 -60.000 10.0 3 +DRB sp3_sp3_16 C53 C54 C58 C50 60.000 10.0 3 +DRB sp3_sp3_17 C54 C55 C56 C57 60.000 10.0 3 +DRB sp3_sp3_18 C55 C56 C57 C50 60.000 10.0 3 +DRB sp3_sp3_19 C55 C56 C59 C52 -60.000 10.0 3 +DRB sp2_sp2_35 N2 C7 C8 C9 0.000 5.0 2 +DRB sp2_sp2_36 C7 C8 N13 C12 180.000 5.0 1 +DRB sp2_sp2_37 C7 C8 C9 C10 180.000 5.0 1 +DRB sp2_sp2_38 C11 C10 C9 C8 0.000 5.0 1 +DRB sp2_sp2_39 C9 C10 C11 C12 0.000 5.0 1 +DRB sp2_sp2_40 C10 C11 C12 N13 0.000 5.0 1 loop_ _chem_comp_chir.comp_id @@ -747,92 +863,243 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -DRB chir_01 C50 C51 C57 C58 positiv . . . . . -DRB chir_02 C52 C51 C53 C59 positiv . . . . . -DRB chir_03 C53 N49 C52 C54 negativ . . . . . -DRB chir_04 C54 C53 C55 C58 negativ . . . . . -DRB chir_05 C56 C55 C57 C59 positiv . . . . . -DRB chir_06 RU N25 N13 N37 cross4 N2 N14 N26 . . +DRB chir_1 C50 C51 C58 C57 both +DRB chir_2 C52 C53 C51 C59 both +DRB chir_3 C53 N49 C52 C54 both +DRB chir_4 C54 C53 C55 C58 both +DRB chir_5 C56 C55 C59 C57 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DRB plan-1 N2 0.020 -DRB plan-1 RU 0.020 -DRB plan-1 C3 0.020 -DRB plan-1 C7 0.020 -DRB plan-1 C4 0.020 -DRB plan-1 C5 0.020 -DRB plan-1 C6 0.020 -DRB plan-1 H3 0.020 -DRB plan-1 H4 0.020 -DRB plan-1 H5 0.020 -DRB plan-1 H6 0.020 -DRB plan-1 C8 0.020 -DRB plan-1 C9 0.020 -DRB plan-1 N13 0.020 -DRB plan-1 C10 0.020 -DRB plan-1 C11 0.020 -DRB plan-1 C12 0.020 -DRB plan-1 H9 0.020 -DRB plan-1 H10 0.020 -DRB plan-1 H11 0.020 -DRB plan-1 H12 0.020 -DRB plan-2 N14 0.020 -DRB plan-2 RU 0.020 -DRB plan-2 C15 0.020 -DRB plan-2 C19 0.020 -DRB plan-2 C16 0.020 -DRB plan-2 C17 0.020 -DRB plan-2 C18 0.020 -DRB plan-2 H15 0.020 -DRB plan-2 H16 0.020 -DRB plan-2 C38 0.020 -DRB plan-2 H18 0.020 -DRB plan-2 C20 0.020 -DRB plan-2 C21 0.020 -DRB plan-2 N25 0.020 -DRB plan-2 C22 0.020 -DRB plan-2 C23 0.020 -DRB plan-2 C24 0.020 -DRB plan-2 H21 0.020 -DRB plan-2 C39 0.020 -DRB plan-2 H23 0.020 -DRB plan-2 H24 0.020 -DRB plan-3 N26 0.020 -DRB plan-3 RU 0.020 -DRB plan-3 C27 0.020 -DRB plan-3 C31 0.020 -DRB plan-3 C28 0.020 -DRB plan-3 C29 0.020 -DRB plan-3 C30 0.020 -DRB plan-3 H27 0.020 -DRB plan-3 H28 0.020 -DRB plan-3 H29 0.020 -DRB plan-3 H30 0.020 -DRB plan-3 C32 0.020 -DRB plan-3 C33 0.020 -DRB plan-3 N37 0.020 -DRB plan-3 C34 0.020 -DRB plan-3 C35 0.020 -DRB plan-3 C36 0.020 -DRB plan-3 H33 0.020 -DRB plan-3 H34 0.020 -DRB plan-3 H35 0.020 -DRB plan-3 H36 0.020 -DRB plan-4 C48 0.020 -DRB plan-4 C46 0.020 -DRB plan-4 O47 0.020 -DRB plan-4 N49 0.020 -DRB plan-4 H49 0.020 -DRB plan-5 N49 0.020 -DRB plan-5 C48 0.020 -DRB plan-5 C53 0.020 -DRB plan-5 H49 0.020 +DRB plan-33 RU 0.060 +DRB plan-33 N2 0.060 +DRB plan-33 C3 0.060 +DRB plan-33 C7 0.060 +DRB plan-34 RU 0.060 +DRB plan-34 N13 0.060 +DRB plan-34 C8 0.060 +DRB plan-34 C12 0.060 +DRB plan-35 RU 0.060 +DRB plan-35 N14 0.060 +DRB plan-35 C15 0.060 +DRB plan-35 C19 0.060 +DRB plan-36 RU 0.060 +DRB plan-36 N25 0.060 +DRB plan-36 C20 0.060 +DRB plan-36 C24 0.060 +DRB plan-37 RU 0.060 +DRB plan-37 N26 0.060 +DRB plan-37 C27 0.060 +DRB plan-37 C31 0.060 +DRB plan-38 RU 0.060 +DRB plan-38 N37 0.060 +DRB plan-38 C32 0.060 +DRB plan-38 C36 0.060 +DRB plan-1 C3 0.020 +DRB plan-1 C4 0.020 +DRB plan-1 H3 0.020 +DRB plan-1 N2 0.020 +DRB plan-2 C3 0.020 +DRB plan-2 C4 0.020 +DRB plan-2 C5 0.020 +DRB plan-2 H4 0.020 +DRB plan-3 C4 0.020 +DRB plan-3 C5 0.020 +DRB plan-3 C6 0.020 +DRB plan-3 H5 0.020 +DRB plan-4 C5 0.020 +DRB plan-4 C6 0.020 +DRB plan-4 C7 0.020 +DRB plan-4 H6 0.020 +DRB plan-5 C6 0.020 +DRB plan-5 C7 0.020 +DRB plan-5 C8 0.020 +DRB plan-5 N2 0.020 +DRB plan-6 C7 0.020 +DRB plan-6 C8 0.020 +DRB plan-6 C9 0.020 +DRB plan-6 N13 0.020 +DRB plan-7 C10 0.020 +DRB plan-7 C8 0.020 +DRB plan-7 C9 0.020 +DRB plan-7 H9 0.020 +DRB plan-8 C10 0.020 +DRB plan-8 C11 0.020 +DRB plan-8 C9 0.020 +DRB plan-8 H10 0.020 +DRB plan-9 C10 0.020 +DRB plan-9 C11 0.020 +DRB plan-9 C12 0.020 +DRB plan-9 H11 0.020 +DRB plan-10 C11 0.020 +DRB plan-10 C12 0.020 +DRB plan-10 H12 0.020 +DRB plan-10 N13 0.020 +DRB plan-11 C15 0.020 +DRB plan-11 C16 0.020 +DRB plan-11 H15 0.020 +DRB plan-11 N14 0.020 +DRB plan-12 C15 0.020 +DRB plan-12 C16 0.020 +DRB plan-12 C17 0.020 +DRB plan-12 H16 0.020 +DRB plan-13 C16 0.020 +DRB plan-13 C17 0.020 +DRB plan-13 C18 0.020 +DRB plan-13 C38 0.020 +DRB plan-14 C17 0.020 +DRB plan-14 C18 0.020 +DRB plan-14 C19 0.020 +DRB plan-14 H18 0.020 +DRB plan-15 C18 0.020 +DRB plan-15 C19 0.020 +DRB plan-15 C20 0.020 +DRB plan-15 N14 0.020 +DRB plan-16 C19 0.020 +DRB plan-16 C20 0.020 +DRB plan-16 C21 0.020 +DRB plan-16 N25 0.020 +DRB plan-17 C20 0.020 +DRB plan-17 C21 0.020 +DRB plan-17 C22 0.020 +DRB plan-17 H21 0.020 +DRB plan-18 C21 0.020 +DRB plan-18 C22 0.020 +DRB plan-18 C23 0.020 +DRB plan-18 C39 0.020 +DRB plan-19 C22 0.020 +DRB plan-19 C23 0.020 +DRB plan-19 C24 0.020 +DRB plan-19 H23 0.020 +DRB plan-20 C23 0.020 +DRB plan-20 C24 0.020 +DRB plan-20 H24 0.020 +DRB plan-20 N25 0.020 +DRB plan-21 C27 0.020 +DRB plan-21 C28 0.020 +DRB plan-21 H27 0.020 +DRB plan-21 N26 0.020 +DRB plan-22 C27 0.020 +DRB plan-22 C28 0.020 +DRB plan-22 C29 0.020 +DRB plan-22 H28 0.020 +DRB plan-23 C28 0.020 +DRB plan-23 C29 0.020 +DRB plan-23 C30 0.020 +DRB plan-23 H29 0.020 +DRB plan-24 C29 0.020 +DRB plan-24 C30 0.020 +DRB plan-24 C31 0.020 +DRB plan-24 H30 0.020 +DRB plan-25 C30 0.020 +DRB plan-25 C31 0.020 +DRB plan-25 C32 0.020 +DRB plan-25 N26 0.020 +DRB plan-26 C31 0.020 +DRB plan-26 C32 0.020 +DRB plan-26 C33 0.020 +DRB plan-26 N37 0.020 +DRB plan-27 C32 0.020 +DRB plan-27 C33 0.020 +DRB plan-27 C34 0.020 +DRB plan-27 H33 0.020 +DRB plan-28 C33 0.020 +DRB plan-28 C34 0.020 +DRB plan-28 C35 0.020 +DRB plan-28 H34 0.020 +DRB plan-29 C34 0.020 +DRB plan-29 C35 0.020 +DRB plan-29 C36 0.020 +DRB plan-29 H35 0.020 +DRB plan-30 C35 0.020 +DRB plan-30 C36 0.020 +DRB plan-30 H36 0.020 +DRB plan-30 N37 0.020 +DRB plan-31 C46 0.020 +DRB plan-31 C48 0.020 +DRB plan-31 N49 0.020 +DRB plan-31 O47 0.020 +DRB plan-32 C48 0.020 +DRB plan-32 C53 0.020 +DRB plan-32 H49 0.020 +DRB plan-32 N49 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DRB ring-1 N2 NO +DRB ring-1 C3 NO +DRB ring-1 C4 NO +DRB ring-1 C5 NO +DRB ring-1 C6 NO +DRB ring-1 C7 NO +DRB ring-2 C8 NO +DRB ring-2 C9 NO +DRB ring-2 C10 NO +DRB ring-2 C11 NO +DRB ring-2 C12 NO +DRB ring-2 N13 NO +DRB ring-3 N14 NO +DRB ring-3 C15 NO +DRB ring-3 C16 NO +DRB ring-3 C17 NO +DRB ring-3 C18 NO +DRB ring-3 C19 NO +DRB ring-4 C20 NO +DRB ring-4 C21 NO +DRB ring-4 C22 NO +DRB ring-4 C23 NO +DRB ring-4 C24 NO +DRB ring-4 N25 NO +DRB ring-5 N26 NO +DRB ring-5 C27 NO +DRB ring-5 C28 NO +DRB ring-5 C29 NO +DRB ring-5 C30 NO +DRB ring-5 C31 NO +DRB ring-6 C32 NO +DRB ring-6 C33 NO +DRB ring-6 C34 NO +DRB ring-6 C35 NO +DRB ring-6 C36 NO +DRB ring-6 N37 NO +DRB ring-7 C50 NO +DRB ring-7 C51 NO +DRB ring-7 C52 NO +DRB ring-7 C53 NO +DRB ring-7 C54 NO +DRB ring-7 C58 NO +DRB ring-8 C50 NO +DRB ring-8 C51 NO +DRB ring-8 C52 NO +DRB ring-8 C56 NO +DRB ring-8 C57 NO +DRB ring-8 C59 NO +DRB ring-9 C50 NO +DRB ring-9 C54 NO +DRB ring-9 C55 NO +DRB ring-9 C56 NO +DRB ring-9 C57 NO +DRB ring-9 C58 NO +DRB ring-10 C52 NO +DRB ring-10 C53 NO +DRB ring-10 C54 NO +DRB ring-10 C55 NO +DRB ring-10 C56 NO +DRB ring-10 C59 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DRB acedrg 311 'dictionary generator' +DRB 'acedrg_database' 12 'data source' +DRB rdkit 2019.09.1 'Chemoinformatics tool' +DRB servalcat 0.4.93 'optimization tool' +DRB metalCoord 0.1.63 'metal coordination analysis' diff --git a/d/DRU.cif b/d/DRU.cif index a072b5390..7d75b76aa 100644 --- a/d/DRU.cif +++ b/d/DRU.cif @@ -7,89 +7,68 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DRU DRU '. ' NON-POLYMER 71 30 . +DRU DRU "DELTA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE RUTHENIUM (II)" NON-POLYMER 48 29 . data_comp_DRU loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DRU HE21 H H 0.000 0.286 1.004 0.087 -DRU NE2 N NH1 0.000 -0.683 0.728 0.150 -DRU CD2 C CH2 0.000 -1.459 0.343 1.360 -DRU HD22 H H 0.000 -1.043 0.772 2.274 -DRU HD21 H H 0.000 -1.542 -0.740 1.473 -DRU CE1 C CH2 0.000 -1.683 0.606 -0.942 -DRU HE11 H H 0.000 -1.809 -0.433 -1.254 -DRU HE12 H H 0.000 -1.406 1.213 -1.806 -DRU ND1 N NT 0.000 -2.952 1.108 -0.370 -DRU CG C CH2 0.000 -2.856 0.944 1.097 -DRU HG2 H H 0.000 -3.623 0.262 1.471 -DRU HG1 H H 0.000 -2.944 1.904 1.610 -DRU RU RU RU 2.000 -4.473 -0.196 -1.028 -DRU N37 N NT 0.000 -4.493 0.539 -3.019 -DRU C36 C CH2 0.000 -3.311 1.372 -3.248 -DRU H361 H H 0.000 -2.402 0.802 -3.048 -DRU H362 H H 0.000 -3.337 2.251 -2.600 -DRU C35 C CH2 0.000 -3.325 1.816 -4.714 -DRU H351 H H 0.000 -2.466 2.463 -4.903 -DRU H352 H H 0.000 -4.246 2.368 -4.914 -DRU C34 C CH2 0.000 -3.255 0.591 -5.629 -DRU H341 H H 0.000 -2.308 0.067 -5.481 -DRU H342 H H 0.000 -3.339 0.898 -6.674 -DRU C33 C CH2 0.000 -4.416 -0.341 -5.274 -DRU H33B H H 0.000 -4.387 -1.257 -5.869 -DRU H33A H H 0.000 -5.380 0.153 -5.416 -DRU C32 C CH1 0.000 -4.230 -0.686 -3.794 -DRU H332 H H 0.000 -3.178 -0.963 -3.641 -DRU C31 C CH1 0.000 -5.105 -1.819 -3.230 -DRU H331 H H 0.000 -4.433 -2.568 -2.788 -DRU C30 C CH2 0.000 -6.016 -2.544 -4.221 -DRU H301 H H 0.000 -5.463 -2.868 -5.104 -DRU H302 H H 0.000 -6.851 -1.911 -4.528 -DRU C29 C CH2 0.000 -6.550 -3.769 -3.472 -DRU H291 H H 0.000 -5.725 -4.397 -3.130 -DRU H292 H H 0.000 -7.208 -4.354 -4.117 -DRU C28 C CH2 0.000 -7.339 -3.259 -2.264 -DRU H281 H H 0.000 -7.702 -4.111 -1.686 -DRU H282 H H 0.000 -8.189 -2.669 -2.612 -DRU C27 C CH2 0.000 -6.437 -2.388 -1.382 -DRU H272 H H 0.000 -5.603 -2.992 -1.019 -DRU H271 H H 0.000 -7.016 -2.021 -0.532 -DRU N26 N NT 0.000 -5.927 -1.263 -2.145 -DRU N13 N NT 0.000 -4.912 -0.899 0.906 -DRU C12 C CH2 0.000 -5.227 -2.304 1.004 -DRU H121 H H 0.000 -4.507 -2.919 0.460 -DRU H122 H H 0.000 -6.234 -2.519 0.641 -DRU C11 C CH2 0.000 -5.143 -2.624 2.523 -DRU H111 H H 0.000 -4.181 -2.309 2.932 -DRU H112 H H 0.000 -5.281 -3.692 2.702 -DRU C10 C CH2 0.000 -6.274 -1.837 3.205 -DRU H101 H H 0.000 -6.284 -2.056 4.275 -DRU H102 H H 0.000 -7.235 -2.118 2.768 -DRU C9 C CH2 0.000 -6.033 -0.350 2.991 -DRU H92 H H 0.000 -5.080 -0.046 3.429 -DRU H91 H H 0.000 -6.839 0.240 3.430 -DRU C8 C CH1 0.000 -5.996 -0.122 1.476 -DRU H88 H H 0.000 -6.929 -0.538 1.072 -DRU C7 C CH1 0.000 -5.891 1.321 0.952 -DRU H77 H H 0.000 -4.878 1.673 1.190 -DRU N2 N NT 0.000 -5.970 1.205 -0.499 -DRU C6 C C1 0.000 -6.847 2.360 1.469 -DRU H61 H H 0.000 -7.187 2.306 2.489 -DRU C5 C C1 0.000 -7.272 3.327 0.702 -DRU H51 H H 0.000 -7.952 4.061 1.100 -DRU C4 C CH2 0.000 -6.824 3.431 -0.733 -DRU H41 H H 0.000 -6.566 4.470 -0.948 -DRU H42 H H 0.000 -7.644 3.119 -1.382 -DRU C3 C CH2 0.000 -5.604 2.538 -0.983 -DRU H32 H H 0.000 -4.733 2.900 -0.433 -DRU H31 H H 0.000 -5.366 2.487 -2.047 +DRU RU RU RU RU 1.00 19.042 11.075 16.912 +DRU N2 N2 N NRD6 1 19.270 9.183 16.215 +DRU C3 C3 C CR16 0 18.807 8.034 16.734 +DRU C4 C4 C CR16 0 19.062 6.798 16.195 +DRU C5 C5 C CR16 0 19.831 6.726 15.064 +DRU C6 C6 C CR16 0 20.324 7.885 14.503 +DRU C7 C7 C CR6 0 20.032 9.118 15.099 +DRU C8 C8 C CR6 0 20.520 10.436 14.567 +DRU C9 C9 C CR16 0 21.299 10.566 13.411 +DRU C10 C10 C CR16 0 21.702 11.819 13.001 +DRU C11 C11 C CR16 0 21.336 12.918 13.732 +DRU C12 C12 C CR16 0 20.574 12.730 14.857 +DRU N13 N13 N NRD6 1 20.164 11.524 15.287 +DRU N26 N26 N NRD6 1 20.725 11.025 18.054 +DRU C27 C27 C CR16 0 21.563 10.000 18.276 +DRU C28 C28 C CR16 0 22.690 10.094 19.054 +DRU C29 C29 C CR16 0 22.980 11.300 19.639 +DRU C30 C30 C CR16 0 22.140 12.374 19.433 +DRU C31 C31 C CR6 0 21.009 12.216 18.626 +DRU C32 C32 C CR6 0 20.026 13.312 18.337 +DRU C33 C33 C CR16 0 20.159 14.625 18.801 +DRU C34 C34 C CR16 0 19.195 15.558 18.474 +DRU C35 C35 C CR16 0 18.128 15.183 17.700 +DRU C36 C36 C CR16 0 18.056 13.879 17.275 +DRU N37 N37 N NRD6 1 18.976 12.952 17.571 +DRU CG CG C CR15 0 18.184 10.582 19.898 +DRU CD2 CD2 C CR15 0 17.104 10.268 20.626 +DRU ND1 ND1 N NRD5 -1 17.861 10.522 18.569 +DRU CE1 CE1 C CR15 0 16.560 10.159 18.539 +DRU NE2 NE2 N NRD5 0 16.064 9.995 19.784 +DRU H1 H1 H H 0 18.279 8.080 17.511 +DRU H2 H2 H H 0 18.714 6.017 16.594 +DRU H3 H3 H H 0 20.023 5.891 14.670 +DRU H4 H4 H H 0 20.853 7.838 13.727 +DRU H5 H5 H H 0 21.548 9.810 12.911 +DRU H6 H6 H H 0 22.225 11.917 12.223 +DRU H7 H7 H H 0 21.601 13.784 13.469 +DRU H8 H8 H H 0 20.325 13.488 15.356 +DRU H9 H9 H H 0 21.366 9.170 17.875 +DRU H10 H10 H H 0 23.251 9.347 19.183 +DRU H11 H11 H H 0 23.747 11.395 20.179 +DRU H12 H12 H H 0 22.335 13.203 19.832 +DRU H13 H13 H H 0 20.893 14.877 19.332 +DRU H14 H14 H H 0 19.272 16.446 18.782 +DRU H15 H15 H H 0 17.458 15.805 17.465 +DRU H16 H16 H H 0 17.322 13.619 16.740 +DRU H17 H17 H H 0 19.029 10.811 20.244 +DRU H18 H18 H H 0 17.067 10.238 21.567 +DRU H19 H19 H H 0 16.063 10.037 17.751 loop_ _chem_comp_tree.comp_id @@ -97,171 +76,203 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -DRU HE21 n/a NE2 START -DRU NE2 HE21 CE1 . -DRU CD2 NE2 HD21 . -DRU HD22 CD2 . . -DRU HD21 CD2 . . -DRU CE1 NE2 ND1 . -DRU HE11 CE1 . . -DRU HE12 CE1 . . -DRU ND1 CE1 RU . -DRU CG ND1 HG1 . -DRU HG2 CG . . -DRU HG1 CG . . -DRU RU ND1 N13 . -DRU N37 RU C32 . -DRU C36 N37 C35 . -DRU H361 C36 . . -DRU H362 C36 . . -DRU C35 C36 C34 . -DRU H351 C35 . . -DRU H352 C35 . . -DRU C34 C35 C33 . -DRU H341 C34 . . -DRU H342 C34 . . -DRU C33 C34 H33A . -DRU H33B C33 . . -DRU H33A C33 . . -DRU C32 N37 C31 . -DRU H332 C32 . . -DRU C31 C32 N26 . -DRU H331 C31 . . -DRU C30 C31 C29 . -DRU H301 C30 . . -DRU H302 C30 . . -DRU C29 C30 C28 . -DRU H291 C29 . . -DRU H292 C29 . . -DRU C28 C29 C27 . -DRU H281 C28 . . -DRU H282 C28 . . -DRU C27 C28 H271 . -DRU H272 C27 . . -DRU H271 C27 . . -DRU N26 C31 . . -DRU N13 RU C8 . -DRU C12 N13 C11 . -DRU H121 C12 . . -DRU H122 C12 . . -DRU C11 C12 C10 . -DRU H111 C11 . . -DRU H112 C11 . . -DRU C10 C11 C9 . -DRU H101 C10 . . -DRU H102 C10 . . -DRU C9 C10 H91 . -DRU H92 C9 . . -DRU H91 C9 . . -DRU C8 N13 C7 . -DRU H88 C8 . . -DRU C7 C8 C6 . -DRU H77 C7 . . -DRU N2 C7 . . -DRU C6 C7 C5 . -DRU H61 C6 . . -DRU C5 C6 C4 . -DRU H51 C5 . . -DRU C4 C5 C3 . -DRU H41 C4 . . -DRU H42 C4 . . -DRU C3 C4 H31 . -DRU H32 C3 . . -DRU H31 C3 . END -DRU RU N2 . ADD -DRU RU N26 . ADD -DRU N2 C3 . ADD -DRU C8 C9 . ADD -DRU N26 C27 . ADD -DRU C32 C33 . ADD -DRU CG CD2 . ADD +DRU HE21 n/a NE2 START +DRU NE2 HE21 CE1 . +DRU CD2 NE2 HD21 . +DRU HD22 CD2 . . +DRU HD21 CD2 . . +DRU CE1 NE2 ND1 . +DRU HE11 CE1 . . +DRU HE12 CE1 . . +DRU ND1 CE1 RU . +DRU CG ND1 HG1 . +DRU HG2 CG . . +DRU HG1 CG . . +DRU RU ND1 N13 . +DRU N37 RU C32 . +DRU C36 N37 C35 . +DRU H361 C36 . . +DRU H362 C36 . . +DRU C35 C36 C34 . +DRU H351 C35 . . +DRU H352 C35 . . +DRU C34 C35 C33 . +DRU H341 C34 . . +DRU H342 C34 . . +DRU C33 C34 H33A . +DRU H33B C33 . . +DRU H33A C33 . . +DRU C32 N37 C31 . +DRU H332 C32 . . +DRU C31 C32 N26 . +DRU H331 C31 . . +DRU C30 C31 C29 . +DRU H301 C30 . . +DRU H302 C30 . . +DRU C29 C30 C28 . +DRU H291 C29 . . +DRU H292 C29 . . +DRU C28 C29 C27 . +DRU H281 C28 . . +DRU H282 C28 . . +DRU C27 C28 H271 . +DRU H272 C27 . . +DRU H271 C27 . . +DRU N26 C31 . . +DRU N13 RU C8 . +DRU C12 N13 C11 . +DRU H121 C12 . . +DRU H122 C12 . . +DRU C11 C12 C10 . +DRU H111 C11 . . +DRU H112 C11 . . +DRU C10 C11 C9 . +DRU H101 C10 . . +DRU H102 C10 . . +DRU C9 C10 H91 . +DRU H92 C9 . . +DRU H91 C9 . . +DRU C8 N13 C7 . +DRU H88 C8 . . +DRU C7 C8 C6 . +DRU H77 C7 . . +DRU N2 C7 . . +DRU C6 C7 C5 . +DRU H61 C6 . . +DRU C5 C6 C4 . +DRU H51 C5 . . +DRU C4 C5 C3 . +DRU H41 C4 . . +DRU H42 C4 . . +DRU C3 C4 H31 . +DRU H32 C3 . . +DRU H31 C3 . END +DRU RU N2 . ADD +DRU RU N26 . ADD +DRU N2 C3 . ADD +DRU C8 C9 . ADD +DRU N26 C27 . ADD +DRU C32 C33 . ADD +DRU CG CD2 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DRU N2 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +DRU C3 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +DRU C4 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +DRU C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +DRU C6 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +DRU C7 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +DRU C8 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +DRU C9 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +DRU C10 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +DRU C11 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +DRU C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +DRU N13 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +DRU N26 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +DRU C27 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +DRU C28 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +DRU C29 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +DRU C30 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +DRU C31 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +DRU C32 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +DRU C33 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +DRU C34 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +DRU C35 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +DRU C36 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +DRU N37 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +DRU CG C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +DRU CD2 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +DRU ND1 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +DRU CE1 C[5a](N[5a]C[5a])2(H){2|H<1>} +DRU NE2 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +DRU H1 H(C[6a]C[6a]N[6a]) +DRU H2 H(C[6a]C[6a]2) +DRU H3 H(C[6a]C[6a]2) +DRU H4 H(C[6a]C[6a]2) +DRU H5 H(C[6a]C[6a]2) +DRU H6 H(C[6a]C[6a]2) +DRU H7 H(C[6a]C[6a]2) +DRU H8 H(C[6a]C[6a]N[6a]) +DRU H9 H(C[6a]C[6a]N[6a]) +DRU H10 H(C[6a]C[6a]2) +DRU H11 H(C[6a]C[6a]2) +DRU H12 H(C[6a]C[6a]2) +DRU H13 H(C[6a]C[6a]2) +DRU H14 H(C[6a]C[6a]2) +DRU H15 H(C[6a]C[6a]2) +DRU H16 H(C[6a]C[6a]N[6a]) +DRU H17 H(C[5a]C[5a]N[5a]) +DRU H18 H(C[5a]C[5a]N[5a]) +DRU H19 H(C[5a]N[5a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DRU RU N2 single 2.118 0.020 2.118 0.020 -DRU N13 RU single 2.104 0.020 2.104 0.020 -DRU RU N26 single 2.122 0.020 2.122 0.020 -DRU N37 RU single 2.123 0.020 2.123 0.020 -DRU RU ND1 single 2.109 0.020 2.109 0.020 -DRU N2 C3 single 1.469 0.020 1.469 0.020 -DRU N2 C7 single 1.469 0.020 1.469 0.020 -DRU C3 C4 single 1.524 0.020 1.524 0.020 -DRU H31 C3 single 1.089 0.010 0.989 0.005 -DRU H32 C3 single 1.089 0.010 0.989 0.005 -DRU C4 C5 single 1.510 0.020 1.510 0.020 -DRU H41 C4 single 1.089 0.010 0.989 0.005 -DRU H42 C4 single 1.089 0.010 0.989 0.005 -DRU C5 C6 double 1.330 0.020 1.330 0.020 -DRU H51 C5 single 1.082 0.013 0.975 0.010 -DRU C6 C7 single 1.510 0.020 1.510 0.020 -DRU H61 C6 single 1.082 0.013 0.975 0.010 -DRU C7 C8 single 1.524 0.020 1.524 0.020 -DRU H77 C7 single 1.089 0.010 0.989 0.005 -DRU C8 C9 single 1.524 0.020 1.524 0.020 -DRU C8 N13 single 1.469 0.020 1.469 0.020 -DRU H88 C8 single 1.089 0.010 0.989 0.005 -DRU C9 C10 single 1.524 0.020 1.524 0.020 -DRU H91 C9 single 1.089 0.010 0.989 0.005 -DRU H92 C9 single 1.089 0.010 0.989 0.005 -DRU C10 C11 single 1.524 0.020 1.524 0.020 -DRU H101 C10 single 1.089 0.010 0.989 0.005 -DRU H102 C10 single 1.089 0.010 0.989 0.005 -DRU C11 C12 single 1.524 0.020 1.524 0.020 -DRU H111 C11 single 1.089 0.010 0.989 0.005 -DRU H112 C11 single 1.089 0.010 0.989 0.005 -DRU C12 N13 single 1.469 0.020 1.469 0.020 -DRU H121 C12 single 1.089 0.010 0.989 0.005 -DRU H122 C12 single 1.089 0.010 0.989 0.005 -DRU N26 C27 single 1.469 0.020 1.469 0.020 -DRU N26 C31 single 1.469 0.020 1.469 0.020 -DRU C27 C28 single 1.524 0.020 1.524 0.020 -DRU H271 C27 single 1.089 0.010 0.989 0.005 -DRU H272 C27 single 1.089 0.010 0.989 0.005 -DRU C28 C29 single 1.524 0.020 1.524 0.020 -DRU H281 C28 single 1.089 0.010 0.989 0.005 -DRU H282 C28 single 1.089 0.010 0.989 0.005 -DRU C29 C30 single 1.524 0.020 1.524 0.020 -DRU H291 C29 single 1.089 0.010 0.989 0.005 -DRU H292 C29 single 1.089 0.010 0.989 0.005 -DRU C30 C31 single 1.524 0.020 1.524 0.020 -DRU H301 C30 single 1.089 0.010 0.989 0.005 -DRU H302 C30 single 1.089 0.010 0.989 0.005 -DRU C31 C32 single 1.524 0.020 1.524 0.020 -DRU H331 C31 single 1.089 0.010 0.989 0.005 -DRU C32 C33 single 1.524 0.020 1.524 0.020 -DRU C32 N37 single 1.469 0.020 1.469 0.020 -DRU H332 C32 single 1.089 0.010 0.989 0.005 -DRU C33 C34 single 1.524 0.020 1.524 0.020 -DRU H33A C33 single 1.089 0.010 0.989 0.005 -DRU H33B C33 single 1.089 0.010 0.989 0.005 -DRU C34 C35 single 1.524 0.020 1.524 0.020 -DRU H341 C34 single 1.089 0.010 0.989 0.005 -DRU H342 C34 single 1.089 0.010 0.989 0.005 -DRU C35 C36 single 1.524 0.020 1.524 0.020 -DRU H351 C35 single 1.089 0.010 0.989 0.005 -DRU H352 C35 single 1.089 0.010 0.989 0.005 -DRU C36 N37 single 1.469 0.020 1.469 0.020 -DRU H361 C36 single 1.089 0.010 0.989 0.005 -DRU H362 C36 single 1.089 0.010 0.989 0.005 -DRU CG CD2 single 1.524 0.020 1.524 0.020 -DRU CG ND1 single 1.469 0.020 1.469 0.020 -DRU HG1 CG single 1.089 0.010 0.989 0.005 -DRU HG2 CG single 1.089 0.010 0.989 0.005 -DRU CD2 NE2 single 1.450 0.020 1.450 0.020 -DRU HD21 CD2 single 1.089 0.010 0.989 0.005 -DRU HD22 CD2 single 1.089 0.010 0.989 0.005 -DRU ND1 CE1 single 1.469 0.020 1.469 0.020 -DRU CE1 NE2 single 1.450 0.020 1.450 0.020 -DRU HE11 CE1 single 1.089 0.010 0.989 0.005 -DRU HE12 CE1 single 1.089 0.010 0.989 0.005 -DRU NE2 HE21 single 1.036 0.016 0.914 0.007 +DRU N13 RU SINGLE n 2.07 0.06 2.07 0.06 +DRU N2 RU SINGLE n 2.07 0.06 2.07 0.06 +DRU RU N37 SINGLE n 2.07 0.06 2.07 0.06 +DRU RU N26 SINGLE n 2.07 0.06 2.07 0.06 +DRU RU ND1 SINGLE n 2.07 0.06 2.07 0.06 +DRU C9 C10 DOUBLE y 1.379 0.0146 1.379 0.0146 +DRU C10 C11 SINGLE y 1.373 0.0140 1.373 0.0140 +DRU C8 C9 SINGLE y 1.384 0.0155 1.384 0.0155 +DRU C11 C12 DOUBLE y 1.376 0.0147 1.376 0.0147 +DRU C7 C8 SINGLE n 1.483 0.0121 1.483 0.0121 +DRU C8 N13 DOUBLE y 1.344 0.0153 1.344 0.0153 +DRU C6 C7 SINGLE y 1.384 0.0155 1.384 0.0155 +DRU C5 C6 DOUBLE y 1.379 0.0146 1.379 0.0146 +DRU C12 N13 SINGLE y 1.341 0.0174 1.341 0.0174 +DRU N2 C7 DOUBLE y 1.344 0.0153 1.344 0.0153 +DRU C4 C5 SINGLE y 1.373 0.0140 1.373 0.0140 +DRU N2 C3 SINGLE y 1.341 0.0174 1.341 0.0174 +DRU C3 C4 DOUBLE y 1.376 0.0147 1.376 0.0147 +DRU C36 N37 DOUBLE y 1.341 0.0174 1.341 0.0174 +DRU C35 C36 SINGLE y 1.376 0.0147 1.376 0.0147 +DRU C32 N37 SINGLE y 1.344 0.0153 1.344 0.0153 +DRU C34 C35 DOUBLE y 1.373 0.0140 1.373 0.0140 +DRU N26 C27 DOUBLE y 1.341 0.0174 1.341 0.0174 +DRU N26 C31 SINGLE y 1.344 0.0153 1.344 0.0153 +DRU C27 C28 SINGLE y 1.376 0.0147 1.376 0.0147 +DRU ND1 CE1 SINGLE y 1.348 0.0131 1.348 0.0131 +DRU CG ND1 SINGLE y 1.369 0.0200 1.369 0.0200 +DRU C31 C32 SINGLE n 1.483 0.0121 1.483 0.0121 +DRU C32 C33 DOUBLE y 1.384 0.0155 1.384 0.0155 +DRU C33 C34 SINGLE y 1.379 0.0146 1.379 0.0146 +DRU C30 C31 DOUBLE y 1.384 0.0155 1.384 0.0155 +DRU CE1 NE2 DOUBLE y 1.348 0.0131 1.348 0.0131 +DRU C28 C29 DOUBLE y 1.373 0.0140 1.373 0.0140 +DRU C29 C30 SINGLE y 1.379 0.0146 1.379 0.0146 +DRU CG CD2 DOUBLE y 1.345 0.0182 1.345 0.0182 +DRU CD2 NE2 SINGLE y 1.369 0.0200 1.369 0.0200 +DRU C3 H1 SINGLE n 1.085 0.0150 0.944 0.0200 +DRU C4 H2 SINGLE n 1.085 0.0150 0.943 0.0187 +DRU C5 H3 SINGLE n 1.085 0.0150 0.943 0.0195 +DRU C6 H4 SINGLE n 1.085 0.0150 0.944 0.0200 +DRU C9 H5 SINGLE n 1.085 0.0150 0.944 0.0200 +DRU C10 H6 SINGLE n 1.085 0.0150 0.943 0.0195 +DRU C11 H7 SINGLE n 1.085 0.0150 0.943 0.0187 +DRU C12 H8 SINGLE n 1.085 0.0150 0.944 0.0200 +DRU C27 H9 SINGLE n 1.085 0.0150 0.944 0.0200 +DRU C28 H10 SINGLE n 1.085 0.0150 0.943 0.0187 +DRU C29 H11 SINGLE n 1.085 0.0150 0.943 0.0195 +DRU C30 H12 SINGLE n 1.085 0.0150 0.944 0.0200 +DRU C33 H13 SINGLE n 1.085 0.0150 0.944 0.0200 +DRU C34 H14 SINGLE n 1.085 0.0150 0.943 0.0195 +DRU C35 H15 SINGLE n 1.085 0.0150 0.943 0.0187 +DRU C36 H16 SINGLE n 1.085 0.0150 0.944 0.0200 +DRU CG H17 SINGLE n 1.085 0.0150 0.942 0.0200 +DRU CD2 H18 SINGLE n 1.085 0.0150 0.942 0.0200 +DRU CE1 H19 SINGLE n 1.085 0.0150 0.940 0.0200 loop_ _chem_comp_angle.comp_id @@ -270,166 +281,101 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DRU HE21 NE2 CD2 118.500 3.000 -DRU HE21 NE2 CE1 118.500 3.000 -DRU CD2 NE2 CE1 120.000 3.000 -DRU NE2 CD2 HD22 109.470 3.000 -DRU NE2 CD2 HD21 109.470 3.000 -DRU NE2 CD2 CG 112.000 3.000 -DRU HD22 CD2 HD21 107.900 3.000 -DRU HD22 CD2 CG 109.470 3.000 -DRU HD21 CD2 CG 109.470 3.000 -DRU NE2 CE1 HE11 109.470 3.000 -DRU NE2 CE1 HE12 109.470 3.000 -DRU NE2 CE1 ND1 109.500 3.000 -DRU HE11 CE1 HE12 107.900 3.000 -DRU HE11 CE1 ND1 109.470 3.000 -DRU HE12 CE1 ND1 109.470 3.000 -DRU CE1 ND1 CG 109.470 3.000 -DRU CE1 ND1 RU 109.500 3.000 -DRU CG ND1 RU 109.500 3.000 -DRU ND1 CG HG2 109.470 3.000 -DRU ND1 CG HG1 109.470 3.000 -DRU ND1 CG CD2 109.470 3.000 -DRU HG2 CG HG1 107.900 3.000 -DRU HG2 CG CD2 109.470 3.000 -DRU HG1 CG CD2 109.470 3.000 -DRU ND1 RU N37 90.000 3.000 -DRU ND1 RU N13 90.000 3.000 -DRU ND1 RU N2 90.000 3.000 -DRU ND1 RU N26 180.000 3.000 -DRU N37 RU N13 180.000 3.000 -DRU N2 RU N26 90.000 3.000 -DRU N37 RU N2 90.000 3.000 -DRU N13 RU N2 90.000 3.000 -DRU N37 RU N26 90.000 3.000 -DRU N13 RU N26 90.000 3.000 -DRU RU N37 C36 109.500 3.000 -DRU RU N37 C32 109.500 3.000 -DRU C36 N37 C32 109.470 3.000 -DRU N37 C36 H361 109.470 3.000 -DRU N37 C36 H362 109.470 3.000 -DRU N37 C36 C35 109.470 3.000 -DRU H361 C36 H362 107.900 3.000 -DRU H361 C36 C35 109.470 3.000 -DRU H362 C36 C35 109.470 3.000 -DRU C36 C35 H351 109.470 3.000 -DRU C36 C35 H352 109.470 3.000 -DRU C36 C35 C34 111.000 3.000 -DRU H351 C35 H352 107.900 3.000 -DRU H351 C35 C34 109.470 3.000 -DRU H352 C35 C34 109.470 3.000 -DRU C35 C34 H341 109.470 3.000 -DRU C35 C34 H342 109.470 3.000 -DRU C35 C34 C33 111.000 3.000 -DRU H341 C34 H342 107.900 3.000 -DRU H341 C34 C33 109.470 3.000 -DRU H342 C34 C33 109.470 3.000 -DRU C34 C33 H33B 109.470 3.000 -DRU C34 C33 H33A 109.470 3.000 -DRU C34 C33 C32 111.000 3.000 -DRU H33B C33 H33A 107.900 3.000 -DRU H33B C33 C32 109.470 3.000 -DRU H33A C33 C32 109.470 3.000 -DRU N37 C32 H332 109.500 3.000 -DRU N37 C32 C31 109.500 3.000 -DRU N37 C32 C33 109.500 3.000 -DRU H332 C32 C31 108.340 3.000 -DRU H332 C32 C33 108.340 3.000 -DRU C31 C32 C33 111.000 3.000 -DRU C32 C31 H331 108.340 3.000 -DRU C32 C31 C30 111.000 3.000 -DRU C32 C31 N26 109.500 3.000 -DRU H331 C31 C30 108.340 3.000 -DRU H331 C31 N26 109.500 3.000 -DRU C30 C31 N26 109.500 3.000 -DRU C31 C30 H301 109.470 3.000 -DRU C31 C30 H302 109.470 3.000 -DRU C31 C30 C29 111.000 3.000 -DRU H301 C30 H302 107.900 3.000 -DRU H301 C30 C29 109.470 3.000 -DRU H302 C30 C29 109.470 3.000 -DRU C30 C29 H291 109.470 3.000 -DRU C30 C29 H292 109.470 3.000 -DRU C30 C29 C28 111.000 3.000 -DRU H291 C29 H292 107.900 3.000 -DRU H291 C29 C28 109.470 3.000 -DRU H292 C29 C28 109.470 3.000 -DRU C29 C28 H281 109.470 3.000 -DRU C29 C28 H282 109.470 3.000 -DRU C29 C28 C27 111.000 3.000 -DRU H281 C28 H282 107.900 3.000 -DRU H281 C28 C27 109.470 3.000 -DRU H282 C28 C27 109.470 3.000 -DRU C28 C27 H272 109.470 3.000 -DRU C28 C27 H271 109.470 3.000 -DRU C28 C27 N26 109.470 3.000 -DRU H272 C27 H271 107.900 3.000 -DRU H272 C27 N26 109.470 3.000 -DRU H271 C27 N26 109.470 3.000 -DRU C31 N26 RU 109.500 3.000 -DRU C31 N26 C27 109.470 3.000 -DRU RU N26 C27 109.500 3.000 -DRU RU N13 C12 109.500 3.000 -DRU RU N13 C8 109.500 3.000 -DRU C12 N13 C8 109.470 3.000 -DRU N13 C12 H121 109.470 3.000 -DRU N13 C12 H122 109.470 3.000 -DRU N13 C12 C11 109.470 3.000 -DRU H121 C12 H122 107.900 3.000 -DRU H121 C12 C11 109.470 3.000 -DRU H122 C12 C11 109.470 3.000 -DRU C12 C11 H111 109.470 3.000 -DRU C12 C11 H112 109.470 3.000 -DRU C12 C11 C10 111.000 3.000 -DRU H111 C11 H112 107.900 3.000 -DRU H111 C11 C10 109.470 3.000 -DRU H112 C11 C10 109.470 3.000 -DRU C11 C10 H101 109.470 3.000 -DRU C11 C10 H102 109.470 3.000 -DRU C11 C10 C9 111.000 3.000 -DRU H101 C10 H102 107.900 3.000 -DRU H101 C10 C9 109.470 3.000 -DRU H102 C10 C9 109.470 3.000 -DRU C10 C9 H92 109.470 3.000 -DRU C10 C9 H91 109.470 3.000 -DRU C10 C9 C8 111.000 3.000 -DRU H92 C9 H91 107.900 3.000 -DRU H92 C9 C8 109.470 3.000 -DRU H91 C9 C8 109.470 3.000 -DRU N13 C8 H88 109.500 3.000 -DRU N13 C8 C7 109.500 3.000 -DRU N13 C8 C9 109.500 3.000 -DRU H88 C8 C7 108.340 3.000 -DRU H88 C8 C9 108.340 3.000 -DRU C7 C8 C9 111.000 3.000 -DRU C8 C7 H77 108.340 3.000 -DRU C8 C7 N2 109.500 3.000 -DRU C8 C7 C6 109.470 3.000 -DRU H77 C7 N2 109.500 3.000 -DRU H77 C7 C6 108.810 3.000 -DRU N2 C7 C6 109.500 3.000 -DRU C7 N2 RU 109.500 3.000 -DRU C7 N2 C3 109.470 3.000 -DRU RU N2 C3 109.500 3.000 -DRU C7 C6 H61 120.000 3.000 -DRU C7 C6 C5 120.000 3.000 -DRU H61 C6 C5 120.000 3.000 -DRU C6 C5 H51 120.000 3.000 -DRU C6 C5 C4 120.000 3.000 -DRU H51 C5 C4 120.000 3.000 -DRU C5 C4 H41 109.470 3.000 -DRU C5 C4 H42 109.470 3.000 -DRU C5 C4 C3 109.470 3.000 -DRU H41 C4 H42 107.900 3.000 -DRU H41 C4 C3 109.470 3.000 -DRU H42 C4 C3 109.470 3.000 -DRU C4 C3 H32 109.470 3.000 -DRU C4 C3 H31 109.470 3.000 -DRU C4 C3 N2 109.470 3.000 -DRU H32 C3 H31 107.900 3.000 -DRU H32 C3 N2 109.470 3.000 -DRU H31 C3 N2 109.470 3.000 +DRU RU N13 C8 121.2895 5.0 +DRU RU N13 C12 121.2895 5.0 +DRU RU N2 C7 121.2895 5.0 +DRU RU N2 C3 121.2895 5.0 +DRU RU N37 C36 121.2895 5.0 +DRU RU N37 C32 121.2895 5.0 +DRU RU N26 C27 121.2895 5.0 +DRU RU N26 C31 121.2895 5.0 +DRU RU ND1 CE1 127.7945 5.0 +DRU RU ND1 CG 127.7945 5.0 +DRU C7 N2 C3 117.421 1.50 +DRU N2 C3 C4 123.665 1.50 +DRU N2 C3 H1 117.868 1.86 +DRU C4 C3 H1 118.470 1.50 +DRU C5 C4 C3 118.494 1.50 +DRU C5 C4 H2 120.818 1.50 +DRU C3 C4 H2 120.683 1.50 +DRU C6 C5 C4 119.277 1.50 +DRU C6 C5 H3 120.268 1.50 +DRU C4 C5 H3 120.455 1.50 +DRU C7 C6 C5 119.060 1.50 +DRU C7 C6 H4 120.367 1.50 +DRU C5 C6 H4 120.573 1.50 +DRU C8 C7 C6 121.334 1.50 +DRU C8 C7 N2 116.581 1.50 +DRU C6 C7 N2 122.085 1.50 +DRU C9 C8 C7 121.334 1.50 +DRU C9 C8 N13 122.085 1.50 +DRU C7 C8 N13 116.581 1.50 +DRU C10 C9 C8 119.060 1.50 +DRU C10 C9 H5 120.573 1.50 +DRU C8 C9 H5 120.367 1.50 +DRU C9 C10 C11 119.277 1.50 +DRU C9 C10 H6 120.268 1.50 +DRU C11 C10 H6 120.455 1.50 +DRU C10 C11 C12 118.494 1.50 +DRU C10 C11 H7 120.818 1.50 +DRU C12 C11 H7 120.683 1.50 +DRU C11 C12 N13 123.665 1.50 +DRU C11 C12 H8 118.470 1.50 +DRU N13 C12 H8 117.868 1.86 +DRU C8 N13 C12 117.421 1.50 +DRU C27 N26 C31 117.421 1.50 +DRU N26 C27 C28 123.665 1.50 +DRU N26 C27 H9 117.868 1.86 +DRU C28 C27 H9 118.470 1.50 +DRU C27 C28 C29 118.494 1.50 +DRU C27 C28 H10 120.683 1.50 +DRU C29 C28 H10 120.818 1.50 +DRU C28 C29 C30 119.277 1.50 +DRU C28 C29 H11 120.455 1.50 +DRU C30 C29 H11 120.268 1.50 +DRU C31 C30 C29 119.060 1.50 +DRU C31 C30 H12 120.367 1.50 +DRU C29 C30 H12 120.573 1.50 +DRU N26 C31 C32 116.581 1.50 +DRU N26 C31 C30 122.085 1.50 +DRU C32 C31 C30 121.334 1.50 +DRU N37 C32 C31 116.581 1.50 +DRU N37 C32 C33 122.085 1.50 +DRU C31 C32 C33 121.334 1.50 +DRU C32 C33 C34 119.060 1.50 +DRU C32 C33 H13 120.367 1.50 +DRU C34 C33 H13 120.573 1.50 +DRU C35 C34 C33 119.277 1.50 +DRU C35 C34 H14 120.455 1.50 +DRU C33 C34 H14 120.268 1.50 +DRU C36 C35 C34 118.494 1.50 +DRU C36 C35 H15 120.683 1.50 +DRU C34 C35 H15 120.818 1.50 +DRU N37 C36 C35 123.665 1.50 +DRU N37 C36 H16 117.868 1.86 +DRU C35 C36 H16 118.470 1.50 +DRU C36 N37 C32 117.421 1.50 +DRU ND1 CG CD2 110.142 3.00 +DRU ND1 CG H17 124.507 2.79 +DRU CD2 CG H17 125.351 1.50 +DRU CG CD2 NE2 110.142 3.00 +DRU CG CD2 H18 125.351 1.50 +DRU NE2 CD2 H18 124.507 2.79 +DRU CE1 ND1 CG 104.411 3.00 +DRU ND1 CE1 NE2 110.895 1.58 +DRU ND1 CE1 H19 124.553 1.50 +DRU NE2 CE1 H19 124.553 1.50 +DRU CE1 NE2 CD2 104.411 3.00 +DRU N13 RU N2 90.0 2.69 +DRU N13 RU N26 90.0 2.69 +DRU N13 RU N37 90.0 2.69 +DRU N13 RU ND1 180.0 3.12 +DRU N2 RU N26 90.0 2.69 +DRU N2 RU N37 180.0 3.12 +DRU N2 RU ND1 90.0 2.69 +DRU N26 RU N37 90.0 2.69 +DRU N26 RU ND1 90.0 2.69 +DRU N37 RU ND1 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -441,83 +387,158 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DRU var_1 HE21 NE2 CD2 CG -150.000 20.000 3 -DRU var_2 HE21 NE2 CE1 ND1 150.000 20.000 3 -DRU var_3 NE2 CE1 ND1 RU -150.000 20.000 1 -DRU var_4 CE1 ND1 CG CD2 0.000 20.000 1 -DRU var_5 ND1 CG CD2 NE2 30.000 20.000 3 -DRU var_6 CE1 ND1 RU N13 0.000 20.000 1 -DRU var_7 C7 N2 RU N13 0.000 20.000 1 -DRU var_8 C31 N26 RU N37 0.000 20.000 1 -DRU var_9 C32 N37 RU N26 0.000 20.000 1 -DRU var_10 RU N37 C36 C35 180.000 20.000 1 -DRU var_11 N37 C36 C35 C34 -60.000 20.000 3 -DRU var_12 C36 C35 C34 C33 60.000 20.000 3 -DRU var_13 C35 C34 C33 C32 -60.000 20.000 3 -DRU var_14 RU N37 C32 C31 30.000 20.000 1 -DRU var_15 N37 C32 C33 C34 60.000 20.000 3 -DRU var_16 N37 C32 C31 N26 0.000 20.000 3 -DRU var_17 C32 C31 C30 C29 180.000 20.000 3 -DRU var_18 C31 C30 C29 C28 60.000 20.000 3 -DRU var_19 C30 C29 C28 C27 -60.000 20.000 3 -DRU var_20 C29 C28 C27 N26 60.000 20.000 3 -DRU var_21 C32 C31 N26 RU -60.000 20.000 1 -DRU var_22 C31 N26 C27 C28 -60.000 20.000 1 -DRU var_23 C8 N13 RU N2 0.000 20.000 1 -DRU var_24 RU N13 C12 C11 180.000 20.000 1 -DRU var_25 N13 C12 C11 C10 60.000 20.000 3 -DRU var_26 C12 C11 C10 C9 -60.000 20.000 3 -DRU var_27 C11 C10 C9 C8 60.000 20.000 3 -DRU var_28 RU N13 C8 C7 -30.000 20.000 1 -DRU var_29 N13 C8 C9 C10 -60.000 20.000 3 -DRU var_30 N13 C8 C7 C6 180.000 20.000 3 -DRU var_31 C8 C7 N2 RU -60.000 20.000 1 -DRU var_32 C7 N2 C3 C4 -90.000 20.000 1 -DRU var_33 C8 C7 C6 C5 -150.000 20.000 1 -DRU var_34 C7 C6 C5 C4 0.000 20.000 1 -DRU var_35 C6 C5 C4 C3 0.000 20.000 1 -DRU var_36 C5 C4 C3 N2 60.000 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -DRU chir_01 N2 RU C3 C7 positiv . . . . . -DRU chir_02 C7 N2 C6 C8 negativ . . . . . -DRU chir_03 C8 C7 C9 N13 positiv . . . . . -DRU chir_04 N13 RU C8 C12 negativ . . . . . -DRU chir_05 N26 RU C27 C31 positiv . . . . . -DRU chir_06 C31 N26 C30 C32 negativ . . . . . -DRU chir_07 C32 C31 C33 N37 negativ . . . . . -DRU chir_08 N37 RU C32 C36 positiv . . . . . -DRU chir_09 ND1 RU CG CE1 negativ . . . . . -DRU chir_10 RU ND1 N26 N13 cross4 N2 N37 . . . +DRU const_0 C4 C3 N2 C7 0.000 0.0 1 +DRU const_1 C8 C7 N2 C3 180.000 0.0 1 +DRU const_2 C11 C12 N13 C8 0.000 0.0 1 +DRU const_3 C28 C27 N26 C31 0.000 0.0 1 +DRU const_4 C32 C31 N26 C27 180.000 0.0 1 +DRU const_5 N26 C27 C28 C29 0.000 0.0 1 +DRU const_6 C27 C28 C29 C30 0.000 0.0 1 +DRU const_7 C28 C29 C30 C31 0.000 0.0 1 +DRU const_8 C29 C30 C31 N26 0.000 0.0 1 +DRU sp2_sp2_1 N26 C31 C32 N37 180.000 5.0 2 +DRU const_9 N37 C32 C33 C34 0.000 0.0 1 +DRU const_10 C31 C32 N37 C36 180.000 0.0 1 +DRU const_11 C32 C33 C34 C35 0.000 0.0 1 +DRU const_12 N2 C3 C4 C5 0.000 0.0 1 +DRU const_13 C33 C34 C35 C36 0.000 0.0 1 +DRU const_14 C34 C35 C36 N37 0.000 0.0 1 +DRU const_15 C35 C36 N37 C32 0.000 0.0 1 +DRU const_16 NE2 CD2 CG ND1 0.000 0.0 1 +DRU const_17 CD2 CG ND1 CE1 0.000 0.0 1 +DRU const_18 CG CD2 NE2 CE1 0.000 0.0 1 +DRU const_19 NE2 CE1 ND1 CG 0.000 0.0 1 +DRU const_20 ND1 CE1 NE2 CD2 0.000 0.0 1 +DRU const_21 C3 C4 C5 C6 0.000 0.0 1 +DRU const_22 C4 C5 C6 C7 0.000 0.0 1 +DRU const_23 C5 C6 C7 C8 180.000 0.0 1 +DRU sp2_sp2_2 C6 C7 C8 C9 180.000 5.0 2 +DRU const_24 C9 C8 N13 C12 0.000 0.0 1 +DRU const_25 C7 C8 C9 C10 180.000 0.0 1 +DRU const_26 C11 C10 C9 C8 0.000 0.0 1 +DRU const_27 C9 C10 C11 C12 0.000 0.0 1 +DRU const_28 C10 C11 C12 N13 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DRU plan-1 C5 0.020 -DRU plan-1 C4 0.020 -DRU plan-1 C6 0.020 -DRU plan-1 H51 0.020 -DRU plan-1 H61 0.020 -DRU plan-2 C6 0.020 -DRU plan-2 C5 0.020 -DRU plan-2 C7 0.020 -DRU plan-2 H61 0.020 -DRU plan-2 H51 0.020 -DRU plan-3 NE2 0.020 -DRU plan-3 CD2 0.020 -DRU plan-3 CE1 0.020 -DRU plan-3 HE21 0.020 +DRU plan-6 RU 0.060 +DRU plan-6 N13 0.060 +DRU plan-6 C8 0.060 +DRU plan-6 C12 0.060 +DRU plan-7 RU 0.060 +DRU plan-7 N2 0.060 +DRU plan-7 C7 0.060 +DRU plan-7 C3 0.060 +DRU plan-8 RU 0.060 +DRU plan-8 N37 0.060 +DRU plan-8 C36 0.060 +DRU plan-8 C32 0.060 +DRU plan-9 RU 0.060 +DRU plan-9 N26 0.060 +DRU plan-9 C27 0.060 +DRU plan-9 C31 0.060 +DRU plan-10 RU 0.060 +DRU plan-10 ND1 0.060 +DRU plan-10 CE1 0.060 +DRU plan-10 CG 0.060 +DRU plan-1 C3 0.020 +DRU plan-1 C4 0.020 +DRU plan-1 C5 0.020 +DRU plan-1 C6 0.020 +DRU plan-1 C7 0.020 +DRU plan-1 C8 0.020 +DRU plan-1 H1 0.020 +DRU plan-1 H2 0.020 +DRU plan-1 H3 0.020 +DRU plan-1 H4 0.020 +DRU plan-1 N2 0.020 +DRU plan-2 C10 0.020 +DRU plan-2 C11 0.020 +DRU plan-2 C12 0.020 +DRU plan-2 C7 0.020 +DRU plan-2 C8 0.020 +DRU plan-2 C9 0.020 +DRU plan-2 H5 0.020 +DRU plan-2 H6 0.020 +DRU plan-2 H7 0.020 +DRU plan-2 H8 0.020 +DRU plan-2 N13 0.020 +DRU plan-3 C27 0.020 +DRU plan-3 C28 0.020 +DRU plan-3 C29 0.020 +DRU plan-3 C30 0.020 +DRU plan-3 C31 0.020 +DRU plan-3 C32 0.020 +DRU plan-3 H10 0.020 +DRU plan-3 H11 0.020 +DRU plan-3 H12 0.020 +DRU plan-3 H9 0.020 +DRU plan-3 N26 0.020 +DRU plan-4 C31 0.020 +DRU plan-4 C32 0.020 +DRU plan-4 C33 0.020 +DRU plan-4 C34 0.020 +DRU plan-4 C35 0.020 +DRU plan-4 C36 0.020 +DRU plan-4 H13 0.020 +DRU plan-4 H14 0.020 +DRU plan-4 H15 0.020 +DRU plan-4 H16 0.020 +DRU plan-4 N37 0.020 +DRU plan-5 CD2 0.020 +DRU plan-5 CE1 0.020 +DRU plan-5 CG 0.020 +DRU plan-5 H17 0.020 +DRU plan-5 H18 0.020 +DRU plan-5 H19 0.020 +DRU plan-5 ND1 0.020 +DRU plan-5 NE2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DRU ring-1 N2 YES +DRU ring-1 C3 YES +DRU ring-1 C4 YES +DRU ring-1 C5 YES +DRU ring-1 C6 YES +DRU ring-1 C7 YES +DRU ring-2 C8 YES +DRU ring-2 C9 YES +DRU ring-2 C10 YES +DRU ring-2 C11 YES +DRU ring-2 C12 YES +DRU ring-2 N13 YES +DRU ring-3 N26 YES +DRU ring-3 C27 YES +DRU ring-3 C28 YES +DRU ring-3 C29 YES +DRU ring-3 C30 YES +DRU ring-3 C31 YES +DRU ring-4 C32 YES +DRU ring-4 C33 YES +DRU ring-4 C34 YES +DRU ring-4 C35 YES +DRU ring-4 C36 YES +DRU ring-4 N37 YES +DRU ring-5 CG YES +DRU ring-5 CD2 YES +DRU ring-5 ND1 YES +DRU ring-5 CE1 YES +DRU ring-5 NE2 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DRU acedrg 311 'dictionary generator' +DRU 'acedrg_database' 12 'data source' +DRU rdkit 2019.09.1 'Chemoinformatics tool' +DRU servalcat 0.4.93 'optimization tool' +DRU metalCoord 0.1.63 'metal coordination analysis' diff --git a/d/DTZ.cif b/d/DTZ.cif index 0326bd0e5..1b42bb9bf 100644 --- a/d/DTZ.cif +++ b/d/DTZ.cif @@ -7,23 +7,24 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DTZ DTZ 'zinc(II)hydrogensulfide ' NON-POLYMER 5 3 . +DTZ DTZ zinc(II)hydrogensulfide NON-POLYMER 4 2 . data_comp_DTZ loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DTZ S2 S SH1 0.000 0.000 0.000 0.000 -DTZ H2 H H 0.000 0.402 1.246 0.000 -DTZ ZN ZN ZN 0.000 -2.099 0.042 0.000 -DTZ S1 S SH1 0.000 -4.198 0.084 0.000 -DTZ H1 H H 0.000 -4.550 1.345 0.000 +DTZ ZN ZN ZN ZN 2.00 26.270 62.105 -24.740 +DTZ S1 S1 S S1 -1 24.928 64.018 -24.858 +DTZ S2 S2 S S1 -1 26.482 61.071 -26.829 +DTZ H1 H1 H HSH1 0 23.747 63.691 -24.838 +DTZ H2 H2 H HSH1 0 25.369 60.844 -27.287 loop_ _chem_comp_tree.comp_id @@ -32,24 +33,34 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type DTZ S2 n/a ZN START -DTZ H2 S2 . . -DTZ ZN S2 S1 . -DTZ S1 ZN H1 . -DTZ H1 S1 . END +DTZ H2 S2 . . +DTZ ZN S2 S1 . +DTZ S1 ZN H1 . +DTZ H1 S1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DTZ S1 S(H) +DTZ S2 S(H) +DTZ H1 H(S) +DTZ H2 H(S) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DTZ S1 ZN single 2.475 0.020 2.475 0.020 -DTZ ZN S2 single 2.475 0.020 2.475 0.020 -DTZ H1 S1 single 1.338 0.010 1.171 0.208 -DTZ H2 S2 single 1.338 0.010 1.171 0.208 +DTZ S1 ZN SINGLE n 2.34 0.04 2.34 0.04 +DTZ ZN S2 SINGLE n 2.34 0.04 2.34 0.04 +DTZ S1 H1 SINGLE n 1.338 0.0100 1.225 0.0200 +DTZ S2 H2 SINGLE n 1.338 0.0100 1.225 0.0200 loop_ _chem_comp_angle.comp_id @@ -58,29 +69,17 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DTZ H2 S2 ZN 109.500 3.000 -DTZ S2 ZN S1 180.000 3.000 -DTZ ZN S1 H1 109.500 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -DTZ var_1 H2 S2 ZN S1 180.000 20.000 1 -DTZ var_2 H1 S1 ZN S2 180.000 20.000 1 +DTZ ZN S1 H1 109.47 5.0 +DTZ ZN S2 H2 109.47 5.0 +DTZ S2 ZN S1 111.61 8.62 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -DTZ chir_01 ZN S2 S1 . cross0 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DTZ acedrg 311 'dictionary generator' +DTZ 'acedrg_database' 12 'data source' +DTZ rdkit 2019.09.1 'Chemoinformatics tool' +DTZ servalcat 0.4.93 'optimization tool' +DTZ metalCoord 0.1.63 'metal coordination analysis' diff --git a/d/DVG.cif b/d/DVG.cif new file mode 100644 index 000000000..dd6ad0ef9 --- /dev/null +++ b/d/DVG.cif @@ -0,0 +1,193 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +DVG DVG "Divanadate Glycerol ester" NON-POLYMER 21 11 . + +data_comp_DVG +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +DVG V02 V02 V V 6.00 8.863 -2.321 10.068 +DVG V06 V06 V V 5.00 8.663 -2.476 7.484 +DVG O3 O3 O OC -1 8.546 -3.784 11.198 +DVG C3 C3 C CH2 0 8.852 -4.846 10.308 +DVG C2 C2 C CH1 0 8.192 -4.623 8.959 +DVG O2 O2 O OC -1 7.938 -3.246 8.758 +DVG C1 C1 C CH2 0 6.873 -5.361 8.738 +DVG O1 O1 O OH1 0 5.819 -4.922 9.584 +DVG O01 O01 O O -1 7.847 -1.168 10.548 +DVG O03 O03 O O -1 10.503 -1.967 11.022 +DVG O07 O07 O O -1 7.750 -1.136 7.515 +DVG O08 O08 O O -1 7.739 -3.120 6.312 +DVG O09 O09 O O -2 9.645 -1.691 8.524 +DVG H32 H32 H H 0 8.542 -5.683 10.712 +DVG H31 H31 H H 0 9.824 -4.868 10.202 +DVG H2 H2 H H 0 8.819 -4.908 8.266 +DVG H12 H12 H H 0 7.029 -6.315 8.878 +DVG H11 H11 H H 0 6.621 -5.219 7.806 +DVG HO1 HO1 H H 0 5.124 -5.371 9.408 +DVG H011 H011 H H 0 7.033 -1.418 10.394 +DVG H1 H1 H H 0 10.318 -1.643 11.803 +DVG H3 H3 H H 0 6.980 -1.248 7.896 +DVG H4 H4 H H 0 6.901 -3.176 6.527 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DVG O3 O(CCHH) +DVG C3 C(CCHO)(H)2(O) +DVG C2 C(CHHO)2(H)(O) +DVG O2 O(CCCH) +DVG C1 C(CCHO)(OH)(H)2 +DVG O1 O(CCHH)(H) +DVG O01 O(H) +DVG O03 O(H) +DVG O07 O(H) +DVG O08 O(H) +DVG O09 O +DVG H32 H(CCHO) +DVG H31 H(CCHO) +DVG H2 H(CCCO) +DVG H12 H(CCHO) +DVG H11 H(CCHO) +DVG HO1 H(OC) +DVG H011 H(O) +DVG H1 H(O) +DVG H3 H(O) +DVG H4 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +DVG O3 V02 SINGLE n 1.93 0.06 1.93 0.06 +DVG O2 V02 SINGLE n 1.93 0.06 1.93 0.06 +DVG O2 V06 SINGLE n 1.61 0.03 1.61 0.03 +DVG O01 V02 SINGLE n 1.61 0.03 1.61 0.03 +DVG V02 O03 SINGLE n 1.93 0.06 1.93 0.06 +DVG V02 O09 SINGLE n 1.93 0.06 1.93 0.06 +DVG V06 O07 SINGLE n 1.61 0.03 1.61 0.03 +DVG V06 O08 SINGLE n 1.61 0.03 1.61 0.03 +DVG V06 O09 SINGLE n 1.61 0.03 1.61 0.03 +DVG O3 C3 SINGLE n 1.421 0.0200 1.421 0.0200 +DVG C3 C2 SINGLE n 1.503 0.0200 1.503 0.0200 +DVG C2 O2 SINGLE n 1.404 0.0200 1.404 0.0200 +DVG C2 C1 SINGLE n 1.517 0.0200 1.517 0.0200 +DVG C1 O1 SINGLE n 1.421 0.0108 1.421 0.0108 +DVG C3 H32 SINGLE n 1.092 0.0100 0.978 0.0200 +DVG C3 H31 SINGLE n 1.092 0.0100 0.978 0.0200 +DVG C2 H2 SINGLE n 1.092 0.0100 0.977 0.0200 +DVG C1 H12 SINGLE n 1.092 0.0100 0.976 0.0180 +DVG C1 H11 SINGLE n 1.092 0.0100 0.976 0.0180 +DVG O1 HO1 SINGLE n 0.972 0.0180 0.846 0.0200 +DVG O01 H011 SINGLE n 0.972 0.0180 0.866 0.0200 +DVG O03 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +DVG O07 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +DVG O08 H4 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +DVG V02 O3 C3 109.47 5.0 +DVG V02 O2 C2 109.47 5.0 +DVG V02 O2 V06 109.47 5.0 +DVG V02 O01 H011 109.47 5.0 +DVG V02 O03 H1 109.47 5.0 +DVG V02 O09 V06 109.47 5.0 +DVG V06 O2 C2 109.47 5.0 +DVG V06 O07 H3 109.47 5.0 +DVG V06 O08 H4 109.47 5.0 +DVG O3 C3 C2 108.583 3.00 +DVG O3 C3 H32 106.052 3.00 +DVG O3 C3 H31 106.052 3.00 +DVG C2 C3 H32 109.541 1.50 +DVG C2 C3 H31 109.541 1.50 +DVG H32 C3 H31 108.532 3.00 +DVG C3 C2 O2 111.086 3.00 +DVG C3 C2 C1 113.048 3.00 +DVG C3 C2 H2 108.779 1.50 +DVG O2 C2 C1 110.075 3.00 +DVG O2 C2 H2 110.435 3.00 +DVG C1 C2 H2 108.877 1.50 +DVG C2 C1 O1 111.290 3.00 +DVG C2 C1 H12 106.103 3.00 +DVG C2 C1 H11 106.103 3.00 +DVG O1 C1 H12 109.147 1.50 +DVG O1 C1 H11 109.147 1.50 +DVG H12 C1 H11 108.342 2.03 +DVG C1 O1 HO1 108.800 3.00 +DVG O2 V02 O09 86.69 2.95 +DVG O2 V02 O3 86.69 2.95 +DVG O2 V02 O01 103.81 3.11 +DVG O2 V02 O03 152.13 5.66 +DVG O09 V02 O3 152.13 5.66 +DVG O09 V02 O01 103.81 3.11 +DVG O09 V02 O03 86.69 2.95 +DVG O3 V02 O01 103.81 3.11 +DVG O3 V02 O03 86.69 2.95 +DVG O01 V02 O03 103.81 3.11 +DVG O2 V06 O07 90.0 5.0 +DVG O2 V06 O08 90.0 5.0 +DVG O2 V06 O09 90.0 5.0 +DVG O07 V06 O08 90.0 5.0 +DVG O07 V06 O09 90.0 5.0 +DVG O08 V06 O09 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +DVG sp3_sp3_1 O2 C2 C3 O3 180.000 10.0 3 +DVG sp3_sp3_2 O1 C1 C2 C3 180.000 10.0 3 +DVG sp3_sp3_3 C2 C1 O1 HO1 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +DVG chir_1 C2 O2 C1 C3 positive + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DVG acedrg 311 'dictionary generator' +DVG 'acedrg_database' 12 'data source' +DVG rdkit 2019.09.1 'Chemoinformatics tool' +DVG servalcat 0.4.93 'optimization tool' +DVG metalCoord 0.1.63 'metal coordination analysis' diff --git a/d/DVT.cif b/d/DVT.cif index ea25cb217..b5498b6da 100644 --- a/d/DVT.cif +++ b/d/DVT.cif @@ -7,124 +7,57 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DVT DVT 'DECAVANADATE ' NON-POLYMER 38 38 . +DVT DVT DECAVANADATE NON-POLYMER 28 0 . data_comp_DVT loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DVT O10 O O -1.000 0.000 0.000 0.000 -DVT V3 V V -1.000 -0.001 -1.561 -0.427 -DVT O18 O O2 0.000 -1.571 -2.050 0.376 -DVT O2 O O 4.000 -0.072 -3.650 -1.161 -DVT O3 O O2 0.000 1.501 -2.184 0.403 -DVT V1 V V -1.000 1.553 -4.105 0.455 -DVT O5 O O -1.000 2.710 -4.451 1.497 -DVT O15 O O2 0.000 -0.063 -4.282 1.417 -DVT O17 O O 1.000 -1.276 -1.461 -2.035 -DVT V8 V V -1.000 -1.613 -3.303 -2.504 -DVT O20 O O2 0.000 -2.697 -2.963 -3.776 -DVT O24 O O 1.000 -1.307 -5.148 -3.009 -DVT V9 V V -1.000 -0.077 -5.822 -1.567 -DVT O26 O O -1.000 -0.088 -7.388 -1.909 -DVT O4 O O2 0.000 1.456 -5.715 -0.571 -DVT O27 O O2 0.000 -1.602 -5.623 -0.519 -DVT O23 O O2 0.000 -2.714 -3.596 -1.257 -DVT V10 V V -1.000 -1.618 -3.977 0.455 -DVT O28 O O -1.000 -2.825 -4.245 1.483 -DVT O9 O O 1.000 1.211 -1.498 -2.029 -DVT V2 V V -1.000 1.510 -3.356 -2.503 -DVT O1 O O2 0.000 2.608 -3.661 -1.219 -DVT O16 O O2 0.000 -0.040 -3.013 -3.840 -DVT O8 O O 1.000 1.216 -5.190 -2.971 -DVT V4 V V -1.000 -0.020 -0.811 -3.478 -DVT O19 O O2 0.000 -1.529 -0.929 -4.527 -DVT O12 O O -1.000 -0.003 0.783 -3.112 -DVT O7 O O 4.000 2.600 -3.059 -3.750 -DVT V6 V V -1.000 -1.633 -2.599 -5.478 -DVT O22 O O -1.000 -2.796 -2.344 -6.549 -DVT O21 O O2 0.000 -1.537 -4.508 -5.411 -DVT V7 V V -1.000 -0.029 -5.106 -4.592 -DVT O25 O O -1.000 0.010 -6.667 -4.973 -DVT O13 O O2 0.000 1.521 -1.010 -4.463 -DVT V5 V V -1.000 1.498 -2.636 -5.456 -DVT O11 O O2 0.000 1.453 -4.531 -5.466 -DVT O6 O O2 0.000 -0.039 -2.360 -6.429 -DVT O14 O O -1.000 2.698 -2.303 -6.494 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -DVT O10 n/a V3 START -DVT V3 O10 O9 . -DVT O18 V3 . . -DVT O2 V3 . . -DVT O3 V3 V1 . -DVT V1 O3 O15 . -DVT O5 V1 . . -DVT O15 V1 . . -DVT O17 V3 V8 . -DVT V8 O17 O23 . -DVT O20 V8 . . -DVT O24 V8 V9 . -DVT V9 O24 O27 . -DVT O26 V9 . . -DVT O4 V9 . . -DVT O27 V9 . . -DVT O23 V8 V10 . -DVT V10 O23 O28 . -DVT O28 V10 . . -DVT O9 V3 V4 . -DVT V2 O9 O8 . -DVT O1 V2 . . -DVT O16 V2 . . -DVT O8 V2 . . -DVT V4 O9 O13 . -DVT O19 V4 . . -DVT O12 V4 . . -DVT O7 V4 V7 . -DVT V6 O7 O21 . -DVT O22 V6 . . -DVT O21 V6 . . -DVT V7 O7 O25 . -DVT O25 V7 . . -DVT O13 V4 V5 . -DVT V5 O13 O14 . -DVT O11 V5 . . -DVT O6 V5 . . -DVT O14 V5 . END -DVT V10 O18 . ADD -DVT V10 O15 . ADD -DVT V10 O27 . ADD -DVT V10 O2 . ADD -DVT V1 O2 . ADD -DVT V1 O4 . ADD -DVT V1 O1 . ADD -DVT V9 O2 . ADD -DVT V9 O8 . ADD -DVT O2 V8 . ADD -DVT O2 V2 . ADD -DVT O8 V7 . ADD -DVT O24 V7 . ADD -DVT V7 O11 . ADD -DVT V7 O21 . ADD -DVT V6 O19 . ADD -DVT V6 O6 . ADD -DVT V6 O20 . ADD -DVT V8 O7 . ADD -DVT O16 V5 . ADD -DVT V5 O7 . ADD -DVT O7 V2 . ADD -DVT O17 V4 . ADD +DVT O28 O28 O O -2.00 19.458 94.074 15.870 +DVT V10 V10 V V 0.00 20.020 95.280 14.945 +DVT O18 O18 O O -2.00 18.525 95.525 14.387 +DVT O15 O15 O O -2.00 19.895 96.349 16.156 +DVT V1 V1 V V 0.00 20.519 97.566 15.290 +DVT O5 O5 O O -2.00 20.264 98.638 16.478 +DVT O27 O27 O O -2.00 21.649 94.863 15.509 +DVT V9 V9 V V 0.00 22.132 96.086 14.561 +DVT O2 O2 O O -2.00 20.661 96.349 13.910 +DVT O4 O4 O O -2.00 22.012 97.172 15.759 +DVT O8 O8 O O -2.00 22.847 97.165 13.587 +DVT O26 O26 O O -2.00 23.805 95.666 15.478 +DVT O24 O24 O O -2.00 22.486 94.894 13.171 +DVT V7 V7 V V 0.00 23.105 96.148 12.343 +DVT O11 O11 O O -2.00 23.780 97.536 11.288 +DVT O25 O25 O O -2.00 24.982 95.718 12.745 +DVT O21 O21 O O -2.00 23.252 95.196 11.037 +DVT V6 V6 V V 0.00 21.815 95.521 10.367 +DVT O19 O19 O O -2.00 20.312 95.893 9.890 +DVT O22 O22 O O -2.00 22.091 94.469 9.166 +DVT O6 O6 O O -2.00 22.451 96.782 9.574 +DVT V8 V8 V V 0.00 20.957 95.243 12.753 +DVT O20 O20 O O -2.00 21.089 94.208 11.510 +DVT O23 O23 O O -2.00 20.338 93.997 13.585 +DVT O16 O16 O O -2.00 21.671 96.586 11.724 +DVT V5 V5 V V 0.00 22.253 97.804 10.819 +DVT O14 O14 O O -2.00 22.979 99.338 9.879 +DVT O7 O7 O O -2.00 21.991 98.714 12.137 +DVT V2 V2 V V 0.00 21.354 97.582 13.107 +DVT O1 O1 O O -2.00 21.135 98.675 14.284 +DVT O17 O17 O O -2.00 19.246 95.652 11.960 +DVT V4 V4 V V 0.00 19.896 96.877 11.109 +DVT O13 O13 O O -2.00 20.523 98.304 10.072 +DVT O12 O12 O O -2.00 18.492 97.138 10.343 +DVT O9 O9 O O -2.00 19.639 97.998 12.259 +DVT V3 V3 V V 0.00 19.131 96.729 13.489 +DVT O3 O3 O O -2.00 18.892 97.861 14.625 +DVT O10 O10 O O -2.00 17.558 96.967 13.182 loop_ _chem_comp_bond.comp_id @@ -135,66 +68,77 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DVT O28 V10 single 1.910 0.020 1.910 0.020 -DVT V10 O18 single 2.004 0.020 2.004 0.020 -DVT V10 O15 single 2.004 0.020 2.004 0.020 -DVT V10 O27 single 2.004 0.020 2.004 0.020 -DVT V10 O2 single 1.910 0.020 1.910 0.020 -DVT V10 O23 single 2.004 0.020 2.004 0.020 -DVT O18 V3 single 2.004 0.020 2.004 0.020 -DVT O15 V1 single 2.004 0.020 2.004 0.020 -DVT O5 V1 single 1.910 0.020 1.910 0.020 -DVT V1 O2 single 1.910 0.020 1.910 0.020 -DVT V1 O4 single 2.004 0.020 2.004 0.020 -DVT V1 O1 single 2.004 0.020 2.004 0.020 -DVT V1 O3 single 2.004 0.020 2.004 0.020 -DVT O27 V9 single 2.004 0.020 2.004 0.020 -DVT V9 O2 single 1.910 0.020 1.910 0.020 -DVT O4 V9 single 2.004 0.020 2.004 0.020 -DVT V9 O8 single 1.910 0.020 1.910 0.020 -DVT O26 V9 single 1.910 0.020 1.910 0.020 -DVT V9 O24 single 1.910 0.020 1.910 0.020 -DVT O2 V8 single 1.910 0.020 1.910 0.020 -DVT O2 V2 single 1.910 0.020 1.910 0.020 -DVT O2 V3 single 1.910 0.020 1.910 0.020 -DVT O8 V7 single 1.910 0.020 1.910 0.020 -DVT O8 V2 single 1.910 0.020 1.910 0.020 -DVT O24 V7 single 1.910 0.020 1.910 0.020 -DVT O24 V8 single 1.910 0.020 1.910 0.020 -DVT V7 O11 single 2.004 0.020 2.004 0.020 -DVT O25 V7 single 1.910 0.020 1.910 0.020 -DVT V7 O21 single 2.004 0.020 2.004 0.020 -DVT V7 O7 single 1.910 0.020 1.910 0.020 -DVT O11 V5 single 2.004 0.020 2.004 0.020 -DVT O21 V6 single 2.004 0.020 2.004 0.020 -DVT V6 O19 single 2.004 0.020 2.004 0.020 -DVT O22 V6 single 1.910 0.020 1.910 0.020 -DVT V6 O6 single 2.004 0.020 2.004 0.020 -DVT V6 O20 single 2.004 0.020 2.004 0.020 -DVT V6 O7 single 1.910 0.020 1.910 0.020 -DVT O19 V4 single 2.004 0.020 2.004 0.020 -DVT O6 V5 single 2.004 0.020 2.004 0.020 -DVT O20 V8 single 2.004 0.020 2.004 0.020 -DVT O23 V8 single 2.004 0.020 2.004 0.020 -DVT V8 O7 single 1.910 0.020 1.910 0.020 -DVT V8 O17 single 1.910 0.020 1.910 0.020 -DVT O16 V5 single 2.004 0.020 2.004 0.020 -DVT O16 V2 single 2.004 0.020 2.004 0.020 -DVT O14 V5 single 1.910 0.020 1.910 0.020 -DVT V5 O7 single 1.910 0.020 1.910 0.020 -DVT V5 O13 single 2.004 0.020 2.004 0.020 -DVT O7 V2 single 1.910 0.020 1.910 0.020 -DVT O7 V4 single 1.910 0.020 1.910 0.020 -DVT O1 V2 single 2.004 0.020 2.004 0.020 -DVT V2 O9 single 1.910 0.020 1.910 0.020 -DVT O17 V4 single 1.910 0.020 1.910 0.020 -DVT O17 V3 single 1.910 0.020 1.910 0.020 -DVT O13 V4 single 2.004 0.020 2.004 0.020 -DVT O12 V4 single 1.910 0.020 1.910 0.020 -DVT V4 O9 single 1.910 0.020 1.910 0.020 -DVT O9 V3 single 1.910 0.020 1.910 0.020 -DVT O3 V3 single 2.004 0.020 2.004 0.020 -DVT V3 O10 single 1.910 0.020 1.910 0.020 +DVT O28 V10 DOUB 1.62 0.03 1.62 0.03 +DVT V10 O18 SING 1.62 0.03 1.62 0.03 +DVT V10 O15 SING 1.62 0.03 1.62 0.03 +DVT V10 O27 SING 1.94 0.15 1.94 0.15 +DVT V10 O2 SING 1.62 0.03 1.62 0.03 +DVT V10 O23 SING 1.94 0.15 1.94 0.15 +DVT O18 V3 SING 1.62 0.03 1.62 0.03 +DVT O15 V1 SING 1.62 0.03 1.62 0.03 +DVT V1 O5 DOUB 1.62 0.03 1.62 0.03 +DVT V1 O2 SING 1.94 0.15 1.94 0.15 +DVT V1 O4 SING 1.62 0.03 1.62 0.03 +DVT V1 O1 SING 1.62 0.03 1.62 0.03 +DVT V1 O3 SING 1.94 0.15 1.94 0.15 +DVT O27 V9 SING 1.62 0.03 1.62 0.03 +DVT V9 O2 SING 1.62 0.03 1.62 0.03 +DVT V9 O4 SING 1.62 0.03 1.62 0.03 +DVT V9 O8 SING 1.62 0.03 1.62 0.03 +DVT V9 O26 DOUB 1.94 0.15 1.94 0.15 +DVT V9 O24 SING 1.94 0.15 1.94 0.15 +DVT O2 V8 SING 1.62 0.03 1.62 0.03 +DVT O2 V2 SING 1.62 0.03 1.62 0.03 +DVT O2 V3 SING 1.62 0.03 1.62 0.03 +DVT O8 V7 SING 1.62 0.03 1.62 0.03 +DVT O8 V2 SING 1.62 0.03 1.62 0.03 +DVT O24 V7 SING 1.62 0.03 1.62 0.03 +DVT O24 V8 SING 1.62 0.03 1.62 0.03 +DVT V7 O11 SING 1.94 0.15 1.94 0.15 +DVT V7 O25 DOUB 1.94 0.15 1.94 0.15 +DVT V7 O21 SING 1.62 0.03 1.62 0.03 +DVT V7 O16 SING 1.62 0.03 1.62 0.03 +DVT O11 V5 SING 1.62 0.03 1.62 0.03 +DVT O21 V6 SING 1.62 0.03 1.62 0.03 +DVT V6 O19 SING 1.62 0.03 1.62 0.03 +DVT V6 O22 DOUB 1.62 0.03 1.62 0.03 +DVT V6 O6 SING 1.62 0.03 1.62 0.03 +DVT V6 O20 SING 1.94 0.15 1.94 0.15 +DVT V6 O16 SING 1.94 0.15 1.94 0.15 +DVT O19 V4 SING 1.62 0.03 1.62 0.03 +DVT O6 V5 SING 1.62 0.03 1.62 0.03 +DVT V8 O20 SING 1.62 0.03 1.62 0.03 +DVT V8 O23 SING 1.62 0.03 1.62 0.03 +DVT V8 O16 SING 1.94 0.15 1.94 0.15 +DVT V8 O17 SING 1.94 0.15 1.94 0.15 +DVT O7 V5 SING 1.62 0.03 1.62 0.03 +DVT O7 V2 SING 1.62 0.03 1.62 0.03 +DVT V5 O14 DOUB 1.94 0.15 1.94 0.15 +DVT V5 O16 SING 1.62 0.03 1.62 0.03 +DVT V5 O13 SING 1.94 0.15 1.94 0.15 +DVT O16 V2 SING 1.94 0.15 1.94 0.15 +DVT O16 V4 SING 1.94 0.15 1.94 0.15 +DVT V2 O1 SING 1.62 0.03 1.62 0.03 +DVT V2 O9 SING 1.94 0.15 1.94 0.15 +DVT O17 V4 SING 1.62 0.03 1.62 0.03 +DVT O17 V3 SING 1.94 0.15 1.94 0.15 +DVT V4 O13 SING 1.94 0.15 1.94 0.15 +DVT V4 O12 DOUB 1.62 0.03 1.62 0.03 +DVT V4 O9 SING 1.62 0.03 1.62 0.03 +DVT O9 V3 SING 1.94 0.15 1.94 0.15 +DVT V3 O3 SING 1.62 0.03 1.62 0.03 +DVT V3 O10 DOUB 1.62 0.03 1.62 0.03 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DVT acedrg 311 'dictionary generator' +DVT 'acedrg_database' 12 'data source' +DVT rdkit 2019.09.1 'Chemoinformatics tool' +DVT metalCoord 0.1.63 'metal coordination analysis' +DVT servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -203,299 +147,153 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DVT O10 V3 O18 90.000 3.000 -DVT O10 V3 O2 180.000 3.000 -DVT O10 V3 O17 90.000 3.000 -DVT O10 V3 O3 90.000 3.000 -DVT O10 V3 O9 90.000 3.000 -DVT O18 V3 O2 90.000 3.000 -DVT O18 V3 O17 72.000 3.000 -DVT O2 V3 O17 90.000 3.000 -DVT O18 V3 O3 144.000 3.000 -DVT O2 V3 O3 90.000 3.000 -DVT O17 V3 O3 144.000 3.000 -DVT O18 V3 O9 144.000 3.000 -DVT O2 V3 O9 90.000 3.000 -DVT O17 V3 O9 72.000 3.000 -DVT O3 V3 O9 72.000 3.000 -DVT V3 O18 V10 120.000 3.000 -DVT V3 O2 V10 120.000 3.000 -DVT V3 O2 V1 120.000 3.000 -DVT V3 O2 V9 120.000 3.000 -DVT V3 O2 V8 120.000 3.000 -DVT V3 O2 V2 120.000 3.000 -DVT V10 O2 V1 120.000 3.000 -DVT V10 O2 V9 120.000 3.000 -DVT V1 O2 V9 120.000 3.000 -DVT V10 O2 V8 120.000 3.000 -DVT V1 O2 V8 120.000 3.000 -DVT V9 O2 V8 120.000 3.000 -DVT V10 O2 V2 120.000 3.000 -DVT V1 O2 V2 120.000 3.000 -DVT V9 O2 V2 120.000 3.000 -DVT V8 O2 V2 120.000 3.000 -DVT V3 O17 V8 120.000 3.000 -DVT V3 O17 V4 120.000 3.000 -DVT V8 O17 V4 120.000 3.000 -DVT O17 V8 O20 95.842 3.000 -DVT O17 V8 O24 160.837 3.000 -DVT O17 V8 O23 95.750 3.000 -DVT O17 V8 O2 82.693 3.000 -DVT O17 V8 O7 81.306 3.000 -DVT O20 V8 O24 60.000 3.000 -DVT O20 V8 O23 99.851 3.000 -DVT O24 V8 O23 97.490 3.000 -DVT O2 V8 O7 60.000 3.000 -DVT O20 V8 O2 180.000 3.000 -DVT O24 V8 O2 120.000 3.000 -DVT O23 V8 O2 88.692 3.000 -DVT O20 V8 O7 120.000 3.000 -DVT O24 V8 O7 60.000 3.000 -DVT O23 V8 O7 147.427 3.000 -DVT V8 O20 V6 120.000 3.000 -DVT V8 O24 V9 120.000 3.000 -DVT V8 O24 V7 120.000 3.000 -DVT V9 O24 V7 120.000 3.000 -DVT O24 V9 O26 90.000 3.000 -DVT O24 V9 O4 144.000 3.000 -DVT O24 V9 O27 72.000 3.000 -DVT O24 V9 O2 90.000 3.000 -DVT O24 V9 O8 72.000 3.000 -DVT O26 V9 O4 90.000 3.000 -DVT O26 V9 O27 90.000 3.000 -DVT O4 V9 O27 144.000 3.000 -DVT O2 V9 O8 90.000 3.000 -DVT O26 V9 O2 180.000 3.000 -DVT O4 V9 O2 90.000 3.000 -DVT O27 V9 O2 90.000 3.000 -DVT O26 V9 O8 90.000 3.000 -DVT O4 V9 O8 72.000 3.000 -DVT O27 V9 O8 144.000 3.000 -DVT V9 O4 V1 120.000 3.000 -DVT V9 O27 V10 120.000 3.000 -DVT V8 O23 V10 120.000 3.000 -DVT O23 V10 O28 90.000 3.000 -DVT O23 V10 O18 72.000 3.000 -DVT O23 V10 O15 144.000 3.000 -DVT O23 V10 O27 72.000 3.000 -DVT O23 V10 O2 90.000 3.000 -DVT O18 V10 O15 144.000 3.000 -DVT O18 V10 O27 144.000 3.000 -DVT O15 V10 O27 72.000 3.000 -DVT O18 V10 O2 90.000 3.000 -DVT O15 V10 O2 90.000 3.000 -DVT O27 V10 O2 90.000 3.000 -DVT O28 V10 O18 90.000 3.000 -DVT O28 V10 O15 90.000 3.000 -DVT O28 V10 O27 90.000 3.000 -DVT O28 V10 O2 180.000 3.000 -DVT V3 O3 V1 120.000 3.000 -DVT O3 V1 O5 90.000 3.000 -DVT O3 V1 O15 144.000 3.000 -DVT O3 V1 O2 90.000 3.000 -DVT O3 V1 O4 144.000 3.000 -DVT O3 V1 O1 72.000 3.000 -DVT O5 V1 O15 90.000 3.000 -DVT O2 V1 O4 90.000 3.000 -DVT O2 V1 O1 90.000 3.000 -DVT O4 V1 O1 72.000 3.000 -DVT O5 V1 O2 180.000 3.000 -DVT O15 V1 O2 90.000 3.000 -DVT O5 V1 O4 90.000 3.000 -DVT O15 V1 O4 72.000 3.000 -DVT O5 V1 O1 90.000 3.000 -DVT O15 V1 O1 144.000 3.000 -DVT V1 O15 V10 120.000 3.000 -DVT V3 O9 V2 120.000 3.000 -DVT V3 O9 V4 120.000 3.000 -DVT V2 O9 V4 120.000 3.000 -DVT O9 V2 O1 90.000 3.000 -DVT O9 V2 O16 90.000 3.000 -DVT O9 V2 O8 180.000 3.000 -DVT O9 V2 O2 90.000 3.000 -DVT O9 V2 O7 90.000 3.000 -DVT O1 V2 O16 180.000 3.000 -DVT O1 V2 O8 90.000 3.000 -DVT O16 V2 O8 90.000 3.000 -DVT O2 V2 O7 180.000 3.000 -DVT O1 V2 O2 90.000 3.000 -DVT O16 V2 O2 90.000 3.000 -DVT O8 V2 O2 90.000 3.000 -DVT O1 V2 O7 90.000 3.000 -DVT O16 V2 O7 90.000 3.000 -DVT O8 V2 O7 90.000 3.000 -DVT V2 O1 V1 120.000 3.000 -DVT V2 O16 V5 120.000 3.000 -DVT V2 O8 V9 120.000 3.000 -DVT V2 O8 V7 120.000 3.000 -DVT V9 O8 V7 120.000 3.000 -DVT O9 V4 O19 152.282 3.000 -DVT O9 V4 O12 99.475 3.000 -DVT O9 V4 O7 51.326 3.000 -DVT O9 V4 O13 80.638 3.000 -DVT O9 V4 O17 75.952 3.000 -DVT O19 V4 O12 101.455 3.000 -DVT O19 V4 O7 122.245 3.000 -DVT O12 V4 O7 129.962 3.000 -DVT O19 V4 O13 111.986 3.000 -DVT O12 V4 O13 102.497 3.000 -DVT O7 V4 O13 41.756 3.000 -DVT O19 V4 O17 82.908 3.000 -DVT O12 V4 O17 99.212 3.000 -DVT O7 V4 O17 108.539 3.000 -DVT O13 V4 O17 150.286 3.000 -DVT V4 O19 V6 120.000 3.000 -DVT V4 O7 V6 120.000 3.000 -DVT V4 O7 V7 120.000 3.000 -DVT V4 O7 V8 120.000 3.000 -DVT V4 O7 V5 120.000 3.000 -DVT V4 O7 V2 120.000 3.000 -DVT V6 O7 V7 120.000 3.000 -DVT V8 O7 V5 120.000 3.000 -DVT V8 O7 V2 120.000 3.000 -DVT V5 O7 V2 120.000 3.000 -DVT V6 O7 V8 120.000 3.000 -DVT V7 O7 V8 120.000 3.000 -DVT V6 O7 V5 120.000 3.000 -DVT V7 O7 V5 120.000 3.000 -DVT V6 O7 V2 120.000 3.000 -DVT V7 O7 V2 120.000 3.000 -DVT O7 V6 O22 159.459 3.000 -DVT O7 V6 O21 80.831 3.000 -DVT O7 V6 O19 81.467 3.000 -DVT O7 V6 O6 54.501 3.000 -DVT O7 V6 O20 98.565 3.000 -DVT O22 V6 O21 102.647 3.000 -DVT O19 V6 O6 95.417 3.000 -DVT O19 V6 O20 76.741 3.000 -DVT O6 V6 O20 153.008 3.000 -DVT O22 V6 O19 103.361 3.000 -DVT O21 V6 O19 147.793 3.000 -DVT O22 V6 O6 104.974 3.000 -DVT O21 V6 O6 95.892 3.000 -DVT O22 V6 O20 101.974 3.000 -DVT O21 V6 O20 79.564 3.000 -DVT V6 O21 V7 120.000 3.000 -DVT O7 V7 O25 128.176 3.000 -DVT O7 V7 O8 50.558 3.000 -DVT O7 V7 O24 107.576 3.000 -DVT O7 V7 O11 45.910 3.000 -DVT O7 V7 O21 123.294 3.000 -DVT O8 V7 O24 76.415 3.000 -DVT O8 V7 O11 84.121 3.000 -DVT O24 V7 O11 153.413 3.000 -DVT O8 V7 O21 151.128 3.000 -DVT O24 V7 O21 80.576 3.000 -DVT O11 V7 O21 110.856 3.000 -DVT O25 V7 O8 97.671 3.000 -DVT O25 V7 O24 100.379 3.000 -DVT O25 V7 O11 100.017 3.000 -DVT O25 V7 O21 103.468 3.000 -DVT V4 O13 V5 120.000 3.000 -DVT O13 V5 O11 144.000 3.000 -DVT O13 V5 O6 72.000 3.000 -DVT O13 V5 O14 90.000 3.000 -DVT O13 V5 O16 90.000 3.000 -DVT O13 V5 O7 72.000 3.000 -DVT O11 V5 O6 144.000 3.000 -DVT O11 V5 O14 90.000 3.000 -DVT O6 V5 O14 90.000 3.000 -DVT O16 V5 O7 90.000 3.000 -DVT O11 V5 O16 90.000 3.000 -DVT O6 V5 O16 90.000 3.000 -DVT O14 V5 O16 180.000 3.000 -DVT O11 V5 O7 72.000 3.000 -DVT O6 V5 O7 144.000 3.000 -DVT O14 V5 O7 90.000 3.000 -DVT V5 O11 V7 120.000 3.000 -DVT V5 O6 V6 120.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -DVT var_1 V10 O18 V3 O2 0.000 20.000 1 -DVT var_2 V8 O2 V3 O17 0.000 20.000 1 -DVT var_3 V3 O2 V8 O7 0.000 20.000 1 -DVT var_4 V3 O2 V2 O9 0.000 20.000 1 -DVT var_5 V8 O17 V3 O2 0.000 20.000 1 -DVT var_6 V3 O17 V4 O9 17.299 20.000 1 -DVT var_7 V3 O17 V8 O23 77.591 20.000 1 -DVT var_8 V4 O7 V8 O2 0.000 20.000 1 -DVT var_9 V6 O20 V8 O24 0.000 20.000 1 -DVT var_10 V9 O24 V8 O2 0.000 20.000 1 -DVT var_11 V8 O24 V7 O7 49.336 20.000 1 -DVT var_12 V8 O24 V9 O2 0.000 20.000 1 -DVT var_13 V8 O2 V9 O24 0.000 20.000 1 -DVT var_14 V2 O8 V9 O2 0.000 20.000 1 -DVT var_15 V1 O4 V9 O2 0.000 20.000 1 -DVT var_16 V10 O27 V9 O2 0.000 20.000 1 -DVT var_17 O17 V8 O23 V10 -81.088 20.000 1 -DVT var_18 V8 O23 V10 O2 0.000 20.000 1 -DVT var_19 V3 O18 V10 O2 0.000 20.000 1 -DVT var_20 V1 O15 V10 O2 0.000 20.000 1 -DVT var_21 V9 O27 V10 O2 0.000 20.000 1 -DVT var_22 V8 O2 V10 O23 0.000 20.000 1 -DVT var_23 V1 O3 V3 O10 0.000 20.000 1 -DVT var_24 V3 O3 V1 O5 0.000 20.000 1 -DVT var_25 V9 O2 V1 O4 0.000 20.000 1 -DVT var_26 V9 O4 V1 O2 0.000 20.000 1 -DVT var_27 V2 O1 V1 O2 0.000 20.000 1 -DVT var_28 V10 O15 V1 O2 0.000 20.000 1 -DVT var_29 V2 O9 V3 O2 0.000 20.000 1 -DVT var_30 V4 O9 V2 O16 0.000 20.000 1 -DVT var_31 V1 O1 V2 O2 0.000 20.000 1 -DVT var_32 V5 O16 V2 O9 0.000 20.000 1 -DVT var_33 V2 O16 V5 O7 0.000 20.000 1 -DVT var_34 V9 O8 V2 O2 0.000 20.000 1 -DVT var_35 V2 O8 V7 O7 37.918 20.000 1 -DVT var_36 V3 O9 V4 O13 -179.362 20.000 1 -DVT var_37 O9 V4 O19 V6 -55.168 20.000 1 -DVT var_38 O9 V4 O7 V7 115.460 20.000 1 -DVT var_39 V4 O7 V2 O9 0.000 20.000 1 -DVT var_40 V4 O7 V6 O21 -147.425 20.000 1 -DVT var_41 O7 V6 O19 V4 -7.708 20.000 1 -DVT var_42 O7 V6 O6 V5 0.683 20.000 1 -DVT var_43 O7 V6 O20 V8 -1.239 20.000 1 -DVT var_44 O7 V6 O21 V7 6.260 20.000 1 -DVT var_45 V4 O7 V7 O25 -179.197 20.000 1 -DVT var_46 O7 V7 O11 V5 -55.587 20.000 1 -DVT var_47 O7 V7 O21 V6 -9.913 20.000 1 -DVT var_48 O9 V4 O13 V5 99.353 20.000 1 -DVT var_49 V4 O13 V5 O6 0.000 20.000 1 -DVT var_50 V4 O7 V5 O16 0.000 20.000 1 -DVT var_51 V7 O11 V5 O7 0.000 20.000 1 -DVT var_52 V6 O6 V5 O13 0.000 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -DVT chir_01 O2 V10 V1 V9 negativ . . . . . -DVT chir_02 O8 V9 V7 V2 negativ . . . . . -DVT chir_03 O24 V9 V7 V8 positiv . . . . . -DVT chir_04 O7 V7 V6 V8 negativ . . . . . -DVT chir_05 O17 V8 V4 V3 positiv . . . . . -DVT chir_06 O9 V2 V4 V3 negativ . . . . . -DVT chir_07 V10 O28 O2 O23 cross5 O27 O15 . O18 . -DVT chir_08 V1 O5 O2 O4 cross5 O1 O3 . O15 . -DVT chir_09 V9 O26 O2 O24 cross5 O8 O4 . O27 . -DVT chir_10 V8 . . O2 cross6 O7 O24 O20 . . -DVT chir_11 V5 O14 O16 O13 cross5 O7 O11 . O6 . -DVT chir_12 V2 O9 O8 O16 cross4 O2 O1 O7 . . -DVT chir_13 V3 O10 O2 O17 cross5 O18 . O3 O9 . +DVT O15 V1 O5 89.65 7.99 +DVT O15 V1 O4 89.65 7.99 +DVT O15 V1 O2 89.65 7.99 +DVT O15 V1 O1 167.61 8.93 +DVT O15 V1 O3 89.65 7.99 +DVT O5 V1 O4 89.65 7.99 +DVT O5 V1 O2 168.53 10.06 +DVT O5 V1 O1 89.65 7.99 +DVT O5 V1 O3 89.65 7.99 +DVT O4 V1 O2 89.65 7.99 +DVT O4 V1 O1 89.65 7.99 +DVT O4 V1 O3 168.53 10.06 +DVT O2 V1 O1 89.65 7.99 +DVT O2 V1 O3 89.65 7.99 +DVT O1 V1 O3 89.65 7.99 +DVT O28 V10 O18 89.65 7.99 +DVT O28 V10 O15 89.65 7.99 +DVT O28 V10 O27 89.65 7.99 +DVT O28 V10 O2 167.61 8.93 +DVT O28 V10 O23 89.65 7.99 +DVT O18 V10 O15 89.65 7.99 +DVT O18 V10 O27 168.53 10.06 +DVT O18 V10 O2 89.65 7.99 +DVT O18 V10 O23 89.65 7.99 +DVT O15 V10 O27 89.65 7.99 +DVT O15 V10 O2 89.65 7.99 +DVT O15 V10 O23 168.53 10.06 +DVT O27 V10 O2 89.65 7.99 +DVT O27 V10 O23 89.65 7.99 +DVT O2 V10 O23 89.65 7.99 +DVT O2 V2 O8 89.65 7.99 +DVT O2 V2 O7 167.61 8.93 +DVT O2 V2 O1 89.65 7.99 +DVT O2 V2 O9 89.65 7.99 +DVT O2 V2 O16 89.65 7.99 +DVT O8 V2 O7 89.65 7.99 +DVT O8 V2 O1 89.65 7.99 +DVT O8 V2 O9 168.53 10.06 +DVT O8 V2 O16 89.65 7.99 +DVT O7 V2 O1 89.65 7.99 +DVT O7 V2 O9 89.65 7.99 +DVT O7 V2 O16 89.65 7.99 +DVT O1 V2 O9 89.65 7.99 +DVT O1 V2 O16 168.53 10.06 +DVT O9 V2 O16 89.65 7.99 +DVT O10 V3 O18 89.65 7.99 +DVT O10 V3 O2 167.61 8.93 +DVT O10 V3 O9 89.65 7.99 +DVT O10 V3 O3 89.65 7.99 +DVT O10 V3 O17 89.65 7.99 +DVT O18 V3 O2 89.65 7.99 +DVT O18 V3 O9 168.53 10.06 +DVT O18 V3 O3 89.65 7.99 +DVT O18 V3 O17 89.65 7.99 +DVT O2 V3 O9 89.65 7.99 +DVT O2 V3 O3 89.65 7.99 +DVT O2 V3 O17 89.65 7.99 +DVT O9 V3 O3 89.65 7.99 +DVT O9 V3 O17 89.65 7.99 +DVT O3 V3 O17 168.53 10.06 +DVT O9 V4 O12 89.65 7.99 +DVT O9 V4 O19 167.61 8.93 +DVT O9 V4 O16 89.65 7.99 +DVT O9 V4 O17 89.65 7.99 +DVT O9 V4 O13 89.65 7.99 +DVT O12 V4 O19 89.65 7.99 +DVT O12 V4 O16 168.53 10.06 +DVT O12 V4 O17 89.65 7.99 +DVT O12 V4 O13 89.65 7.99 +DVT O19 V4 O16 89.65 7.99 +DVT O19 V4 O17 89.65 7.99 +DVT O19 V4 O13 89.65 7.99 +DVT O16 V4 O17 89.65 7.99 +DVT O16 V4 O13 89.65 7.99 +DVT O17 V4 O13 168.53 10.06 +DVT O7 V5 O11 89.65 7.99 +DVT O7 V5 O6 167.61 8.93 +DVT O7 V5 O16 89.65 7.99 +DVT O7 V5 O13 89.65 7.99 +DVT O7 V5 O14 89.65 7.99 +DVT O11 V5 O6 89.65 7.99 +DVT O11 V5 O16 89.65 7.99 +DVT O11 V5 O13 168.53 10.06 +DVT O11 V5 O14 89.65 7.99 +DVT O6 V5 O16 89.65 7.99 +DVT O6 V5 O13 89.65 7.99 +DVT O6 V5 O14 89.65 7.99 +DVT O16 V5 O13 89.65 7.99 +DVT O16 V5 O14 168.53 10.06 +DVT O13 V5 O14 89.65 7.99 +DVT O21 V6 O19 167.61 8.93 +DVT O21 V6 O22 89.65 7.99 +DVT O21 V6 O6 89.65 7.99 +DVT O21 V6 O20 89.65 7.99 +DVT O21 V6 O16 89.65 7.99 +DVT O19 V6 O22 89.65 7.99 +DVT O19 V6 O6 89.65 7.99 +DVT O19 V6 O20 89.65 7.99 +DVT O19 V6 O16 89.65 7.99 +DVT O22 V6 O6 89.65 7.99 +DVT O22 V6 O20 89.65 7.99 +DVT O22 V6 O16 168.53 10.06 +DVT O6 V6 O20 168.53 10.06 +DVT O6 V6 O16 89.65 7.99 +DVT O20 V6 O16 89.65 7.99 +DVT O8 V7 O24 89.65 7.99 +DVT O8 V7 O11 89.65 7.99 +DVT O8 V7 O21 167.61 8.93 +DVT O8 V7 O16 89.65 7.99 +DVT O8 V7 O25 89.65 7.99 +DVT O24 V7 O11 168.53 10.06 +DVT O24 V7 O21 89.65 7.99 +DVT O24 V7 O16 89.65 7.99 +DVT O24 V7 O25 89.65 7.99 +DVT O11 V7 O21 89.65 7.99 +DVT O11 V7 O16 89.65 7.99 +DVT O11 V7 O25 89.65 7.99 +DVT O21 V7 O16 89.65 7.99 +DVT O21 V7 O25 89.65 7.99 +DVT O16 V7 O25 168.53 10.06 +DVT O2 V8 O23 89.65 7.99 +DVT O2 V8 O24 89.65 7.99 +DVT O2 V8 O20 167.61 8.93 +DVT O2 V8 O16 89.65 7.99 +DVT O2 V8 O17 89.65 7.99 +DVT O23 V8 O24 89.65 7.99 +DVT O23 V8 O20 89.65 7.99 +DVT O23 V8 O16 168.53 10.06 +DVT O23 V8 O17 89.65 7.99 +DVT O24 V8 O20 89.65 7.99 +DVT O24 V8 O16 89.65 7.99 +DVT O24 V8 O17 168.53 10.06 +DVT O20 V8 O16 89.65 7.99 +DVT O20 V8 O17 89.65 7.99 +DVT O16 V8 O17 89.65 7.99 +DVT O27 V9 O4 89.65 7.99 +DVT O27 V9 O2 89.65 7.99 +DVT O27 V9 O8 167.61 8.93 +DVT O27 V9 O26 89.65 7.99 +DVT O27 V9 O24 89.65 7.99 +DVT O4 V9 O2 89.65 7.99 +DVT O4 V9 O8 89.65 7.99 +DVT O4 V9 O26 89.65 7.99 +DVT O4 V9 O24 168.53 10.06 +DVT O2 V9 O8 89.65 7.99 +DVT O2 V9 O26 168.53 10.06 +DVT O2 V9 O24 89.65 7.99 +DVT O8 V9 O26 89.65 7.99 +DVT O8 V9 O24 89.65 7.99 +DVT O26 V9 O24 89.65 7.99 diff --git a/d/DVW.cif b/d/DVW.cif new file mode 100644 index 000000000..72f2d03a6 --- /dev/null +++ b/d/DVW.cif @@ -0,0 +1,677 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +DVW DVW "five-coordinate platinum(II) compound" NON-POLYMER 70 39 . + +data_comp_DVW + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +DVW PT PT PT PT 2.00 19.741 -8.708 69.616 +DVW C11 C11 C CH2 -1 18.747 -10.276 68.955 +DVW C12 C12 C CH2 -1 17.764 -9.312 69.266 +DVW C7 C7 C CR16 0 21.187 -10.627 72.112 +DVW C6A C6A C CR66 0 20.691 -9.361 71.804 +DVW C6 C6 C CR16 0 19.854 -8.522 72.514 +DVW C5 C5 C CR16 0 19.574 -7.257 71.908 +DVW C4A C4A C CR66 0 20.384 -6.663 70.621 +DVW C4 C4 C CR16 0 19.994 -5.643 69.748 +DVW C3 C3 C CR16 0 19.086 -4.992 70.426 +DVW C2 C2 C CR6 0 18.805 -5.879 71.455 +DVW N1 N1 N NRD6 0 19.454 -7.158 71.417 +DVW C1A C1A C CR66 0 20.310 -7.569 70.371 +DVW C10 C10 C CR66 0 21.064 -8.751 70.654 +DVW N10 N10 N NRD6 0 21.783 -9.346 69.706 +DVW C9 C9 C CR6 0 22.318 -10.535 69.995 +DVW C8 C8 C CR16 0 22.048 -11.197 71.225 +DVW C2A C2A C CH3 0 17.765 -5.412 72.513 +DVW C9A C9A C CH3 0 23.218 -11.152 68.964 +DVW CA CA C CR15 0 19.451 -7.767 63.001 +DVW CB CB C CR5 0 20.164 -8.425 63.971 +DVW CM1 CM1 C CH3 0 22.728 -7.314 65.352 +DVW N12 N12 N NR5 0 21.476 -7.705 65.991 +DVW C52 C52 C CR5 0 20.334 -8.191 65.391 +DVW C42 C42 C CR15 0 19.433 -8.407 66.414 +DVW N3 N3 N NRD5 0 20.003 -8.079 67.631 +DVW C22 C22 C CR15 0 21.216 -7.658 67.306 +DVW N2 N2 N NRD5 0 20.819 -9.468 63.400 +DVW N4 N4 N NRD5 0 20.561 -9.515 62.114 +DVW N5 N5 N NR5 0 19.712 -8.466 61.826 +DVW C1 C1 C CH1 0 19.291 -8.341 60.407 +DVW C13 C13 C CH1 0 18.804 -6.948 59.973 +DVW C14 C14 C CH1 0 18.271 -6.975 58.535 +DVW C15 C15 C CH1 0 17.289 -8.127 58.270 +DVW C16 C16 C CH1 0 17.828 -9.474 58.809 +DVW O1 O1 O O2 0 18.264 -9.348 60.186 +DVW O3 O3 O OH1 0 19.896 -6.029 60.058 +DVW O2 O2 O OH1 0 17.674 -5.703 58.276 +DVW O4 O4 O OH1 0 16.004 -7.825 58.812 +DVW O5 O5 O OH1 0 16.864 -10.490 58.770 +DVW H1 H1 H H 0 18.672 -11.025 69.526 +DVW H2 H2 H H 0 18.720 -10.519 68.043 +DVW H3 H3 H H 0 17.631 -8.589 68.673 +DVW H4 H4 H H 0 17.570 -9.140 70.175 +DVW H5 H5 H H 0 21.029 -11.017 72.960 +DVW H6 H6 H H 0 19.503 -8.771 73.361 +DVW H7 H7 H H 0 19.061 -6.719 72.471 +DVW H8 H8 H H 0 20.477 -5.323 69.002 +DVW H9 H9 H H 0 18.774 -4.111 70.309 +DVW H10 H10 H H 0 22.438 -12.036 71.405 +DVW H11 H11 H H 0 17.167 -6.139 72.774 +DVW H12 H12 H H 0 17.200 -4.721 72.132 +DVW H13 H13 H H 0 18.210 -5.022 73.288 +DVW H14 H14 H H 0 23.898 -11.691 69.397 +DVW H15 H15 H H 0 23.651 -10.457 68.446 +DVW H16 H16 H H 0 22.697 -11.714 68.369 +DVW H17 H17 H H 0 18.903 -7.004 63.082 +DVW H20 H20 H H 0 23.183 -6.655 65.904 +DVW H21 H21 H H 0 22.545 -6.927 64.479 +DVW H22 H22 H H 0 23.297 -8.095 65.248 +DVW H23 H23 H H 0 18.561 -8.749 66.304 +DVW H24 H24 H H 0 21.858 -7.344 67.925 +DVW H18 H18 H H 0 20.103 -8.585 59.848 +DVW H19 H19 H H 0 18.081 -6.651 60.580 +DVW H25 H25 H H 0 19.048 -7.082 57.925 +DVW H26 H26 H H 0 17.195 -8.232 57.295 +DVW H27 H27 H H 0 18.591 -9.765 58.243 +DVW H28 H28 H H 0 20.131 -5.930 60.862 +DVW H29 H29 H H 0 17.457 -5.625 57.465 +DVW H30 H30 H H 0 15.432 -8.405 58.592 +DVW H31 H31 H H 0 16.638 -10.665 57.976 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DVW C11 C(CHH)(H)2 +DVW C12 C(CHH)(H)2 +DVW C7 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +DVW C6A C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +DVW C6 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +DVW C5 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +DVW C4A C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +DVW C4 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +DVW C3 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C)(H){2|C<3>} +DVW C2 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CH3){1|H<1>,2|C<3>} +DVW N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]C){1|H<1>,1|N<2>,3|C<3>} +DVW C1A C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){1|C<4>,2|H<1>,4|C<3>} +DVW C10 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){1|C<4>,2|H<1>,4|C<3>} +DVW N10 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]C){1|H<1>,1|N<2>,3|C<3>} +DVW C9 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CH3){1|H<1>,2|C<3>} +DVW C8 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C)(H){2|C<3>} +DVW C2A C(C[6a]C[6a]N[6a])(H)3 +DVW C9A C(C[6a]C[6a]N[6a])(H)3 +DVW CA C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]C[6])(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<2>} +DVW CB C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]N[5a]){1|C<3>,1|H<1>,1|N<2>,2|C<4>} +DVW CM1 C(N[5a]C[5a]2)(H)3 +DVW N12 N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)(CH3){1|C<3>,1|H<1>,1|N<2>} +DVW C52 C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]C[5a]C){1|N<2>,1|N<3>,2|H<1>} +DVW C42 C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +DVW N3 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|C<4>} +DVW C22 C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|H<1>} +DVW N2 N[5a](C[5a]C[5a]2)(N[5a]N[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<3>} +DVW N4 N[5a](N[5a]C[5a]C[6])(N[5a]C[5a]){1|C<3>,1|C<4>,1|O<2>,2|H<1>} +DVW N5 N[5a](C[6]C[6]O[6]H)(C[5a]C[5a]H)(N[5a]N[5a]){1|C<3>,1|H<1>,1|O<2>,2|C<4>} +DVW C1 C[6](N[5a]C[5a]N[5a])(C[6]C[6]HO)(O[6]C[6])(H){1|C<3>,1|C<4>,1|N<2>,2|O<2>,3|H<1>} +DVW C13 C[6](C[6]N[5a]O[6]H)(C[6]C[6]HO)(OH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +DVW C14 C[6](C[6]C[6]HO)2(OH)(H){1|N<3>,2|H<1>,2|O<2>} +DVW C15 C[6](C[6]C[6]HO)(C[6]O[6]HO)(OH)(H){1|C<4>,1|H<1>,1|O<2>} +DVW C16 C[6](C[6]C[6]HO)(O[6]C[6])(OH)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>} +DVW O1 O[6](C[6]N[5a]C[6]H)(C[6]C[6]HO){1|C<3>,1|C<4>,1|N<2>,2|H<1>,2|O<2>} +DVW O3 O(C[6]C[6]2H)(H) +DVW O2 O(C[6]C[6]2H)(H) +DVW O4 O(C[6]C[6]2H)(H) +DVW O5 O(C[6]C[6]O[6]H)(H) +DVW H1 H(CCH) +DVW H2 H(CCH) +DVW H3 H(CCH) +DVW H4 H(CCH) +DVW H5 H(C[6a]C[6a,6a]C[6a]) +DVW H6 H(C[6a]C[6a,6a]C[6a]) +DVW H7 H(C[6a]C[6a,6a]C[6a]) +DVW H8 H(C[6a]C[6a,6a]C[6a]) +DVW H9 H(C[6a]C[6a]2) +DVW H10 H(C[6a]C[6a]2) +DVW H11 H(CC[6a]HH) +DVW H12 H(CC[6a]HH) +DVW H13 H(CC[6a]HH) +DVW H14 H(CC[6a]HH) +DVW H15 H(CC[6a]HH) +DVW H16 H(CC[6a]HH) +DVW H17 H(C[5a]C[5a]N[5a]) +DVW H20 H(CN[5a]HH) +DVW H21 H(CN[5a]HH) +DVW H22 H(CN[5a]HH) +DVW H23 H(C[5a]C[5a]N[5a]) +DVW H24 H(C[5a]N[5a]2) +DVW H18 H(C[6]N[5a]C[6]O[6]) +DVW H19 H(C[6]C[6]2O) +DVW H25 H(C[6]C[6]2O) +DVW H26 H(C[6]C[6]2O) +DVW H27 H(C[6]C[6]O[6]O) +DVW H28 H(OC[6]) +DVW H29 H(OC[6]) +DVW H30 H(OC[6]) +DVW H31 H(OC[6]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +DVW C11 PT SING n 2.07 0.08 2.07 0.08 +DVW C12 PT SING n 2.07 0.08 2.07 0.08 +DVW PT N1 SING n 1.98 0.03 1.98 0.03 +DVW PT N10 SING n 1.98 0.03 1.98 0.03 +DVW PT N3 SING n 1.98 0.03 1.98 0.03 +DVW C11 C12 SINGLE n 1.383 0.0200 1.383 0.0200 +DVW C7 C6A DOUBLE y 1.403 0.0144 1.403 0.0144 +DVW C7 C8 SINGLE y 1.360 0.0100 1.360 0.0100 +DVW C6A C6 SINGLE y 1.430 0.0157 1.430 0.0157 +DVW C6A C10 SINGLE y 1.417 0.0164 1.417 0.0164 +DVW C6 C5 DOUBLE y 1.341 0.0158 1.341 0.0158 +DVW C5 C4A SINGLE y 1.430 0.0157 1.430 0.0157 +DVW C4A C4 SINGLE y 1.403 0.0144 1.403 0.0144 +DVW C4A C1A DOUBLE y 1.417 0.0164 1.417 0.0164 +DVW C4 C3 DOUBLE y 1.360 0.0100 1.360 0.0100 +DVW C3 C2 SINGLE y 1.413 0.0132 1.413 0.0132 +DVW C2 N1 DOUBLE y 1.331 0.0100 1.331 0.0100 +DVW C2 C2A SINGLE n 1.500 0.0135 1.500 0.0135 +DVW N1 C1A SINGLE y 1.361 0.0143 1.361 0.0143 +DVW C1A C10 SINGLE y 1.447 0.0120 1.447 0.0120 +DVW C10 N10 DOUBLE y 1.361 0.0143 1.361 0.0143 +DVW N10 C9 SINGLE y 1.331 0.0100 1.331 0.0100 +DVW C9 C8 DOUBLE y 1.413 0.0132 1.413 0.0132 +DVW C9 C9A SINGLE n 1.500 0.0135 1.500 0.0135 +DVW CA CB DOUBLE y 1.370 0.0100 1.370 0.0100 +DVW CB C52 SINGLE n 1.445 0.0179 1.445 0.0179 +DVW CM1 N12 SINGLE n 1.458 0.0129 1.458 0.0129 +DVW N12 C52 SINGLE y 1.382 0.0140 1.382 0.0140 +DVW N12 C22 SINGLE y 1.342 0.0104 1.342 0.0104 +DVW C52 C42 DOUBLE y 1.381 0.0200 1.381 0.0200 +DVW C42 N3 SINGLE y 1.370 0.0175 1.370 0.0175 +DVW N3 C22 DOUBLE y 1.320 0.0100 1.320 0.0100 +DVW CB N2 SINGLE y 1.342 0.0200 1.342 0.0200 +DVW N2 N4 DOUBLE y 1.311 0.0100 1.311 0.0100 +DVW N4 N5 SINGLE y 1.386 0.0157 1.386 0.0157 +DVW CA N5 SINGLE y 1.394 0.0184 1.394 0.0184 +DVW N5 C1 SINGLE n 1.480 0.0130 1.480 0.0130 +DVW C1 C13 SINGLE n 1.529 0.0100 1.529 0.0100 +DVW C13 C14 SINGLE n 1.520 0.0139 1.520 0.0139 +DVW C14 C15 SINGLE n 1.520 0.0139 1.520 0.0139 +DVW C15 C16 SINGLE n 1.514 0.0200 1.514 0.0200 +DVW C16 O1 SINGLE n 1.431 0.0150 1.431 0.0150 +DVW C1 O1 SINGLE n 1.433 0.0163 1.433 0.0163 +DVW C13 O3 SINGLE n 1.427 0.0100 1.427 0.0100 +DVW C14 O2 SINGLE n 1.427 0.0105 1.427 0.0105 +DVW C15 O4 SINGLE n 1.424 0.0100 1.424 0.0100 +DVW C16 O5 SINGLE n 1.395 0.0200 1.395 0.0200 +DVW C11 H1 SINGLE n 1.092 0.0100 0.945 0.0129 +DVW C11 H2 SINGLE n 1.092 0.0100 0.945 0.0129 +DVW C12 H3 SINGLE n 1.092 0.0100 0.945 0.0129 +DVW C12 H4 SINGLE n 1.092 0.0100 0.945 0.0129 +DVW C7 H5 SINGLE n 1.085 0.0150 0.947 0.0200 +DVW C6 H6 SINGLE n 1.085 0.0150 0.942 0.0181 +DVW C5 H7 SINGLE n 1.085 0.0150 0.942 0.0181 +DVW C4 H8 SINGLE n 1.085 0.0150 0.947 0.0200 +DVW C3 H9 SINGLE n 1.085 0.0150 0.943 0.0169 +DVW C8 H10 SINGLE n 1.085 0.0150 0.943 0.0169 +DVW C2A H11 SINGLE n 1.092 0.0100 0.969 0.0191 +DVW C2A H12 SINGLE n 1.092 0.0100 0.969 0.0191 +DVW C2A H13 SINGLE n 1.092 0.0100 0.969 0.0191 +DVW C9A H14 SINGLE n 1.092 0.0100 0.969 0.0191 +DVW C9A H15 SINGLE n 1.092 0.0100 0.969 0.0191 +DVW C9A H16 SINGLE n 1.092 0.0100 0.969 0.0191 +DVW CA H17 SINGLE n 1.085 0.0150 0.943 0.0148 +DVW CM1 H20 SINGLE n 1.092 0.0100 0.972 0.0165 +DVW CM1 H21 SINGLE n 1.092 0.0100 0.972 0.0165 +DVW CM1 H22 SINGLE n 1.092 0.0100 0.972 0.0165 +DVW C42 H23 SINGLE n 1.085 0.0150 0.943 0.0200 +DVW C22 H24 SINGLE n 1.085 0.0150 0.946 0.0100 +DVW C1 H18 SINGLE n 1.092 0.0100 1.011 0.0200 +DVW C13 H19 SINGLE n 1.092 0.0100 0.990 0.0200 +DVW C14 H25 SINGLE n 1.092 0.0100 0.992 0.0200 +DVW C15 H26 SINGLE n 1.092 0.0100 0.985 0.0159 +DVW C16 H27 SINGLE n 1.092 0.0100 0.990 0.0200 +DVW O3 H28 SINGLE n 0.972 0.0180 0.840 0.0200 +DVW O2 H29 SINGLE n 0.972 0.0180 0.840 0.0200 +DVW O4 H30 SINGLE n 0.972 0.0180 0.840 0.0200 +DVW O5 H31 SINGLE n 0.972 0.0180 0.840 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +DVW PT C11 C12 109.47 5.0 +DVW PT C11 H1 109.47 5.0 +DVW PT C11 H2 109.47 5.0 +DVW PT C12 C11 109.47 5.0 +DVW PT C12 H3 109.47 5.0 +DVW PT C12 H4 109.47 5.0 +DVW C12 C11 H1 109.471 3.00 +DVW C12 C11 H2 109.471 3.00 +DVW H1 C11 H2 109.471 3.00 +DVW C11 C12 H3 109.471 3.00 +DVW C11 C12 H4 109.471 3.00 +DVW H3 C12 H4 109.471 3.00 +DVW C6A C7 C8 120.030 1.50 +DVW C6A C7 H5 119.844 1.50 +DVW C8 C7 H5 120.126 1.50 +DVW C7 C6A C6 122.995 1.50 +DVW C7 C6A C10 117.340 1.50 +DVW C6 C6A C10 119.665 1.50 +DVW C6A C6 C5 121.167 1.50 +DVW C6A C6 H6 119.198 1.50 +DVW C5 C6 H6 119.635 1.50 +DVW C6 C5 C4A 121.167 1.50 +DVW C6 C5 H7 119.635 1.50 +DVW C4A C5 H7 119.198 1.50 +DVW C5 C4A C4 122.995 1.50 +DVW C5 C4A C1A 119.665 1.50 +DVW C4 C4A C1A 117.340 1.50 +DVW C4A C4 C3 120.030 1.50 +DVW C4A C4 H8 119.844 1.50 +DVW C3 C4 H8 120.126 1.50 +DVW C4 C3 C2 119.769 1.50 +DVW C4 C3 H9 120.391 1.50 +DVW C2 C3 H9 119.839 1.50 +DVW C3 C2 N1 121.659 1.50 +DVW C3 C2 C2A 120.983 1.50 +DVW N1 C2 C2A 117.358 1.50 +DVW C2 N1 C1A 118.821 1.50 +DVW C4A C1A N1 122.380 1.50 +DVW C4A C1A C10 119.168 1.50 +DVW N1 C1A C10 118.453 1.50 +DVW C6A C10 C1A 119.168 1.50 +DVW C6A C10 N10 122.380 1.50 +DVW C1A C10 N10 118.453 1.50 +DVW C10 N10 C9 118.821 1.50 +DVW N10 C9 C8 121.659 1.50 +DVW N10 C9 C9A 117.358 1.50 +DVW C8 C9 C9A 120.983 1.50 +DVW C7 C8 C9 119.769 1.50 +DVW C7 C8 H10 120.391 1.50 +DVW C9 C8 H10 119.839 1.50 +DVW C2 C2A H11 109.746 1.51 +DVW C2 C2A H12 109.746 1.51 +DVW C2 C2A H13 109.746 1.51 +DVW H11 C2A H12 109.327 3.00 +DVW H11 C2A H13 109.327 3.00 +DVW H12 C2A H13 109.327 3.00 +DVW C9 C9A H14 109.746 1.51 +DVW C9 C9A H15 109.746 1.51 +DVW C9 C9A H16 109.746 1.51 +DVW H14 C9A H15 109.327 3.00 +DVW H14 C9A H16 109.327 3.00 +DVW H15 C9A H16 109.327 3.00 +DVW CB CA N5 107.686 3.00 +DVW CB CA H17 127.935 3.00 +DVW N5 CA H17 124.379 3.00 +DVW CA CB C52 131.103 3.00 +DVW CA CB N2 107.821 1.50 +DVW C52 CB N2 121.076 3.00 +DVW N12 CM1 H20 109.491 1.50 +DVW N12 CM1 H21 109.491 1.50 +DVW N12 CM1 H22 109.491 1.50 +DVW H20 CM1 H21 109.457 2.81 +DVW H20 CM1 H22 109.457 2.81 +DVW H21 CM1 H22 109.457 2.81 +DVW CM1 N12 C52 126.962 2.10 +DVW CM1 N12 C22 126.540 2.85 +DVW C52 N12 C22 106.498 1.50 +DVW CB C52 N12 126.300 3.00 +DVW CB C52 C42 126.437 3.00 +DVW N12 C52 C42 107.263 1.88 +DVW C52 C42 N3 109.496 3.00 +DVW C52 C42 H23 125.747 3.00 +DVW N3 C42 H23 124.757 3.00 +DVW C42 N3 C22 106.015 3.00 +DVW N12 C22 N3 110.727 3.00 +DVW N12 C22 H24 124.191 3.00 +DVW N3 C22 H24 125.083 2.31 +DVW CB N2 N4 108.440 1.50 +DVW N2 N4 N5 107.704 3.00 +DVW N4 N5 CA 108.349 2.38 +DVW N4 N5 C1 109.471 3.00 +DVW CA N5 C1 121.491 3.00 +DVW N5 C1 C13 112.597 3.00 +DVW N5 C1 O1 109.471 3.00 +DVW N5 C1 H18 107.383 1.50 +DVW C13 C1 O1 110.686 3.00 +DVW C13 C1 H18 108.999 1.50 +DVW O1 C1 H18 108.865 1.50 +DVW C1 C13 C14 109.705 2.03 +DVW C1 C13 O3 107.788 1.58 +DVW C1 C13 H19 109.303 1.50 +DVW C14 C13 O3 111.033 2.74 +DVW C14 C13 H19 109.326 1.50 +DVW O3 C13 H19 109.305 1.50 +DVW C13 C14 C15 110.727 2.39 +DVW C13 C14 O2 110.079 3.00 +DVW C13 C14 H25 108.184 1.50 +DVW C15 C14 O2 109.589 3.00 +DVW C15 C14 H25 108.640 1.50 +DVW O2 C14 H25 108.720 1.50 +DVW C14 C15 C16 110.670 3.00 +DVW C14 C15 O4 110.812 3.00 +DVW C14 C15 H26 108.744 1.66 +DVW C16 C15 O4 109.730 3.00 +DVW C16 C15 H26 107.978 3.00 +DVW O4 C15 H26 108.790 1.81 +DVW C15 C16 O1 110.160 2.23 +DVW C15 C16 O5 110.139 3.00 +DVW C15 C16 H27 109.328 2.96 +DVW O1 C16 O5 108.995 3.00 +DVW O1 C16 H27 109.364 2.25 +DVW O5 C16 H27 109.194 2.61 +DVW C16 O1 C1 111.775 1.50 +DVW C13 O3 H28 109.468 1.50 +DVW C14 O2 H29 109.046 3.00 +DVW C15 O4 H30 109.250 3.00 +DVW C16 O5 H31 108.946 3.00 +DVW C11 PT C12 90.0 5.0 +DVW C11 PT N1 180.0 5.0 +DVW C11 PT N10 90.0 5.0 +DVW C11 PT N3 90.0 5.0 +DVW C12 PT N1 90.0 5.0 +DVW C12 PT N10 180.0 5.0 +DVW C12 PT N3 90.0 5.0 +DVW N1 PT N10 90.0 5.0 +DVW N1 PT N3 90.0 5.0 +DVW N10 PT N3 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +DVW nu0 C1 O1 C16 C15 0.000 10.0 3 +DVW nu1 O1 C16 C15 C14 0.000 10.0 3 +DVW nu2 C16 C15 C14 C13 0.000 10.0 3 +DVW nu3 C15 C14 C13 C1 0.000 10.0 3 +DVW nu4 C14 C13 C1 O1 0.000 10.0 3 +DVW nu5 C13 C1 O1 C16 0.000 10.0 3 +DVW const_sp2_sp2_1 C5 C6 C6A C10 0.000 0.0 1 +DVW const_sp2_sp2_2 C5 C6 C6A C7 180.000 0.0 1 +DVW const_sp2_sp2_3 H6 C6 C6A C10 180.000 0.0 1 +DVW const_sp2_sp2_4 H6 C6 C6A C7 0.000 0.0 1 +DVW const_sp2_sp2_5 C4A C5 C6 C6A 0.000 0.0 1 +DVW const_sp2_sp2_6 C4A C5 C6 H6 180.000 0.0 1 +DVW const_sp2_sp2_7 H7 C5 C6 C6A 180.000 0.0 1 +DVW const_sp2_sp2_8 H7 C5 C6 H6 0.000 0.0 1 +DVW const_sp2_sp2_9 C1A C4A C5 C6 0.000 0.0 1 +DVW const_10 C1A C4A C5 H7 180.000 0.0 1 +DVW const_11 C4 C4A C5 C6 180.000 0.0 1 +DVW const_12 C4 C4A C5 H7 0.000 0.0 1 +DVW const_13 N1 C1A C4A C4 0.000 0.0 1 +DVW const_14 N1 C1A C4A C5 180.000 0.0 1 +DVW const_15 C10 C1A C4A C4 180.000 0.0 1 +DVW const_16 C10 C1A C4A C5 0.000 0.0 1 +DVW const_17 C6A C10 C1A C4A 0.000 0.0 1 +DVW const_18 C6A C10 C1A N1 180.000 0.0 1 +DVW const_19 N10 C10 C1A C4A 180.000 0.0 1 +DVW const_20 N10 C10 C1A N1 0.000 0.0 1 +DVW const_21 C10 C6A C7 C8 0.000 0.0 1 +DVW const_22 C10 C6A C7 H5 180.000 0.0 1 +DVW const_23 C6 C6A C7 C8 180.000 0.0 1 +DVW const_24 C6 C6A C7 H5 0.000 0.0 1 +DVW const_25 C1A C10 C6A C6 0.000 0.0 1 +DVW const_26 C1A C10 C6A C7 180.000 0.0 1 +DVW const_27 N10 C10 C6A C6 180.000 0.0 1 +DVW const_28 N10 C10 C6A C7 0.000 0.0 1 +DVW const_29 C6A C10 N10 C9 0.000 0.0 1 +DVW const_30 C1A C10 N10 C9 180.000 0.0 1 +DVW const_31 C8 C9 N10 C10 0.000 0.0 1 +DVW const_32 C9A C9 N10 C10 180.000 0.0 1 +DVW const_33 C7 C8 C9 N10 0.000 0.0 1 +DVW const_34 C7 C8 C9 C9A 180.000 0.0 1 +DVW const_35 H10 C8 C9 N10 180.000 0.0 1 +DVW const_36 H10 C8 C9 C9A 0.000 0.0 1 +DVW const_37 C3 C4 C4A C1A 0.000 0.0 1 +DVW const_38 C3 C4 C4A C5 180.000 0.0 1 +DVW const_39 H8 C4 C4A C1A 180.000 0.0 1 +DVW const_40 H8 C4 C4A C5 0.000 0.0 1 +DVW const_41 C2 C3 C4 C4A 0.000 0.0 1 +DVW const_42 C2 C3 C4 H8 180.000 0.0 1 +DVW const_43 H9 C3 C4 C4A 180.000 0.0 1 +DVW const_44 H9 C3 C4 H8 0.000 0.0 1 +DVW const_45 N1 C2 C3 C4 0.000 0.0 1 +DVW const_46 N1 C2 C3 H9 180.000 0.0 1 +DVW const_47 C2A C2 C3 C4 180.000 0.0 1 +DVW const_48 C2A C2 C3 H9 0.000 0.0 1 +DVW const_49 C3 C2 N1 C1A 0.000 0.0 1 +DVW const_50 C2A C2 N1 C1A 180.000 0.0 1 +DVW const_51 C4A C1A N1 C2 0.000 0.0 1 +DVW const_52 C10 C1A N1 C2 180.000 0.0 1 +DVW const_53 C42 C52 N12 C22 0.000 0.0 1 +DVW const_54 C42 C52 N12 CM1 180.000 0.0 1 +DVW const_55 CB C52 N12 C22 180.000 0.0 1 +DVW const_56 CB C52 N12 CM1 0.000 0.0 1 +DVW const_57 N3 C42 C52 N12 0.000 0.0 1 +DVW const_58 N3 C42 C52 CB 180.000 0.0 1 +DVW const_59 H23 C42 C52 N12 180.000 0.0 1 +DVW const_60 H23 C42 C52 CB 0.000 0.0 1 +DVW const_61 C52 C42 N3 C22 0.000 0.0 1 +DVW const_62 H23 C42 N3 C22 180.000 0.0 1 +DVW const_63 N12 C22 N3 C42 0.000 0.0 1 +DVW const_64 H24 C22 N3 C42 180.000 0.0 1 +DVW const_65 N5 CA CB N2 0.000 0.0 1 +DVW const_66 N5 CA CB C52 180.000 0.0 1 +DVW const_67 H17 CA CB N2 180.000 0.0 1 +DVW const_68 H17 CA CB C52 0.000 0.0 1 +DVW const_69 CA CB N2 N4 0.000 0.0 1 +DVW const_70 C52 CB N2 N4 180.000 0.0 1 +DVW const_71 CB N2 N4 N5 0.000 0.0 1 +DVW sp2_sp2_72 N2 N4 N5 CA 0.000 20.0 2 +DVW sp2_sp2_1 N2 N4 N5 C1 180.000 20.0 2 +DVW sp3_sp3_40 H1 C11 C12 H3 180.000 10.0 3 +DVW sp3_sp3_41 H1 C11 C12 H4 -60.000 10.0 3 +DVW sp3_sp3_42 H2 C11 C12 H3 60.000 10.0 3 +DVW sp3_sp3_43 H2 C11 C12 H4 180.000 10.0 3 +DVW const_73 C6A C7 C8 C9 0.000 0.0 1 +DVW const_74 C6A C7 C8 H10 180.000 0.0 1 +DVW const_75 H5 C7 C8 C9 180.000 0.0 1 +DVW const_76 H5 C7 C8 H10 0.000 0.0 1 +DVW sp2_sp3_1 C3 C2 C2A H11 150.000 20.0 6 +DVW sp2_sp3_2 C3 C2 C2A H12 -90.000 20.0 6 +DVW sp2_sp3_3 C3 C2 C2A H13 30.000 20.0 6 +DVW sp2_sp3_4 N1 C2 C2A H11 -30.000 20.0 6 +DVW sp2_sp3_5 N1 C2 C2A H12 90.000 20.0 6 +DVW sp2_sp3_6 N1 C2 C2A H13 -150.000 20.0 6 +DVW sp2_sp3_7 N10 C9 C9A H14 150.000 20.0 6 +DVW sp2_sp3_8 N10 C9 C9A H15 -90.000 20.0 6 +DVW sp2_sp3_9 N10 C9 C9A H16 30.000 20.0 6 +DVW sp2_sp3_10 C8 C9 C9A H14 -30.000 20.0 6 +DVW sp2_sp3_11 C8 C9 C9A H15 90.000 20.0 6 +DVW sp2_sp3_12 C8 C9 C9A H16 -150.000 20.0 6 +DVW sp2_sp2_77 N12 C52 CB CA 180.000 5.0 2 +DVW sp2_sp2_78 N12 C52 CB N2 0.000 5.0 2 +DVW sp2_sp2_79 C42 C52 CB CA 0.000 5.0 2 +DVW sp2_sp2_80 C42 C52 CB N2 180.000 5.0 2 +DVW sp2_sp3_13 C52 N12 CM1 H20 150.000 20.0 6 +DVW sp2_sp3_14 C52 N12 CM1 H21 -90.000 20.0 6 +DVW sp2_sp3_15 C52 N12 CM1 H22 30.000 20.0 6 +DVW sp2_sp3_16 C22 N12 CM1 H20 -30.000 20.0 6 +DVW sp2_sp3_17 C22 N12 CM1 H21 90.000 20.0 6 +DVW sp2_sp3_18 C22 N12 CM1 H22 -150.000 20.0 6 +DVW const_81 N3 C22 N12 C52 0.000 0.0 1 +DVW const_82 N3 C22 N12 CM1 180.000 0.0 1 +DVW const_83 H24 C22 N12 C52 180.000 0.0 1 +DVW const_84 H24 C22 N12 CM1 0.000 0.0 1 +DVW sp2_sp2_85 CB CA N5 N4 0.000 20.0 2 +DVW sp2_sp2_2 CB CA N5 C1 180.000 20.0 2 +DVW sp2_sp2_3 H17 CA N5 N4 180.000 20.0 2 +DVW sp2_sp2_4 H17 CA N5 C1 0.000 20.0 2 +DVW sp2_sp3_19 N4 N5 C1 O1 150.000 10.0 6 +DVW sp2_sp3_20 N4 N5 C1 C13 -90.000 10.0 6 +DVW sp2_sp3_21 N4 N5 C1 H18 30.000 10.0 6 +DVW sp2_sp3_22 CA N5 C1 O1 -30.000 10.0 6 +DVW sp2_sp3_23 CA N5 C1 C13 90.000 10.0 6 +DVW sp2_sp3_24 CA N5 C1 H18 -150.000 10.0 6 +DVW sp3_sp3_47 C14 C13 O3 H28 180.000 10.0 3 +DVW sp3_sp3_48 C1 C13 O3 H28 60.000 10.0 3 +DVW sp3_sp3_49 H19 C13 O3 H28 -60.000 10.0 3 +DVW sp3_sp3_50 C13 C14 O2 H29 180.000 10.0 3 +DVW sp3_sp3_51 C15 C14 O2 H29 60.000 10.0 3 +DVW sp3_sp3_52 H25 C14 O2 H29 -60.000 10.0 3 +DVW sp3_sp3_53 C14 C15 O4 H30 180.000 10.0 3 +DVW sp3_sp3_54 C16 C15 O4 H30 60.000 10.0 3 +DVW sp3_sp3_55 H26 C15 O4 H30 -60.000 10.0 3 +DVW sp3_sp3_56 O1 C16 O5 H31 180.000 10.0 3 +DVW sp3_sp3_57 C15 C16 O5 H31 60.000 10.0 3 +DVW sp3_sp3_58 H27 C16 O5 H31 -60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +DVW chir_1 C1 O1 N5 C13 both +DVW chir_2 C13 O3 C1 C14 both +DVW chir_3 C14 O2 C15 C13 both +DVW chir_4 C15 O4 C16 C14 both +DVW chir_5 C16 O1 O5 C15 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +DVW plan-1 C10 0.020 +DVW plan-1 C1A 0.020 +DVW plan-1 C2 0.020 +DVW plan-1 C2A 0.020 +DVW plan-1 C3 0.020 +DVW plan-1 C4 0.020 +DVW plan-1 C4A 0.020 +DVW plan-1 C5 0.020 +DVW plan-1 H8 0.020 +DVW plan-1 H9 0.020 +DVW plan-1 N1 0.020 +DVW plan-2 C10 0.020 +DVW plan-2 C1A 0.020 +DVW plan-2 C4 0.020 +DVW plan-2 C4A 0.020 +DVW plan-2 C5 0.020 +DVW plan-2 C6 0.020 +DVW plan-2 C6A 0.020 +DVW plan-2 C7 0.020 +DVW plan-2 H6 0.020 +DVW plan-2 H7 0.020 +DVW plan-2 N1 0.020 +DVW plan-2 N10 0.020 +DVW plan-3 C10 0.020 +DVW plan-3 C1A 0.020 +DVW plan-3 C6 0.020 +DVW plan-3 C6A 0.020 +DVW plan-3 C7 0.020 +DVW plan-3 C8 0.020 +DVW plan-3 C9 0.020 +DVW plan-3 C9A 0.020 +DVW plan-3 H10 0.020 +DVW plan-3 H5 0.020 +DVW plan-3 N10 0.020 +DVW plan-4 C1 0.020 +DVW plan-4 C52 0.020 +DVW plan-4 CA 0.020 +DVW plan-4 CB 0.020 +DVW plan-4 H17 0.020 +DVW plan-4 N2 0.020 +DVW plan-4 N4 0.020 +DVW plan-4 N5 0.020 +DVW plan-5 C22 0.020 +DVW plan-5 C42 0.020 +DVW plan-5 C52 0.020 +DVW plan-5 CB 0.020 +DVW plan-5 CM1 0.020 +DVW plan-5 H23 0.020 +DVW plan-5 H24 0.020 +DVW plan-5 N12 0.020 +DVW plan-5 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DVW ring-1 C4A YES +DVW ring-1 C4 YES +DVW ring-1 C3 YES +DVW ring-1 C2 YES +DVW ring-1 N1 YES +DVW ring-1 C1A YES +DVW ring-2 C6A YES +DVW ring-2 C6 YES +DVW ring-2 C5 YES +DVW ring-2 C4A YES +DVW ring-2 C1A YES +DVW ring-2 C10 YES +DVW ring-3 C7 YES +DVW ring-3 C6A YES +DVW ring-3 C10 YES +DVW ring-3 N10 YES +DVW ring-3 C9 YES +DVW ring-3 C8 YES +DVW ring-4 CA YES +DVW ring-4 CB YES +DVW ring-4 N2 YES +DVW ring-4 N4 YES +DVW ring-4 N5 YES +DVW ring-5 N12 YES +DVW ring-5 C52 YES +DVW ring-5 C42 YES +DVW ring-5 N3 YES +DVW ring-5 C22 YES +DVW ring-6 C1 NO +DVW ring-6 C13 NO +DVW ring-6 C14 NO +DVW ring-6 C15 NO +DVW ring-6 C16 NO +DVW ring-6 O1 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DVW acedrg 290 "dictionary generator" +DVW acedrg_database 12 "data source" +DVW rdkit 2019.09.1 "Chemoinformatics tool" +DVW servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +DVW servalcat 0.4.62 'optimization tool' diff --git a/d/DW1.cif b/d/DW1.cif index 84f683d27..845ba996e 100644 --- a/d/DW1.cif +++ b/d/DW1.cif @@ -7,62 +7,63 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DW1 DW1 'Ruthenium pyridocarbazole ' NON-POLYMER 44 31 . +DW1 DW1 "Ruthenium pyridocarbazole" NON-POLYMER 43 30 . data_comp_DW1 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DW1 O9 O O 0.000 -4.997 2.593 -0.613 -DW1 C1 C CR5 0.000 -4.511 1.489 -0.435 -DW1 N19 N NR15 0.000 -5.195 0.334 -0.456 -DW1 HN19 H H 0.000 -6.216 0.256 -0.636 -DW1 C30 C CR5 0.000 -4.379 -0.709 -0.213 -DW1 O8 O O 0.000 -4.706 -1.882 -0.174 -DW1 C29 C CR56 0.000 -3.031 -0.182 -0.004 -DW1 C28 C CR56 0.000 -1.790 -0.749 0.305 -DW1 C27 C CR56 0.000 -1.085 -2.030 0.391 -DW1 C26 C CR16 0.000 -1.472 -3.316 0.038 -DW1 H26 H H 0.000 -2.502 -3.549 -0.202 -DW1 C25 C CR6 0.000 -0.481 -4.292 0.005 -DW1 O15 O OH1 0.000 -0.809 -5.568 -0.328 -DW1 HO15 H H 0.000 -0.016 -6.120 -0.305 -DW1 C24 C CR16 0.000 0.836 -3.984 0.307 -DW1 H24 H H 0.000 1.586 -4.762 0.234 -DW1 C23 C CR16 0.000 1.224 -2.713 0.699 -DW1 H23 H H 0.000 2.260 -2.492 0.924 -DW1 C22 C CR56 0.000 0.248 -1.731 0.795 -DW1 C2 C CR56 0.000 -3.146 1.236 -0.178 -DW1 C3 C CR66 0.000 -1.962 2.071 -0.073 -DW1 C4 C CR16 0.000 -1.838 3.437 -0.317 -DW1 H4 H H 0.000 -2.717 4.015 -0.574 -DW1 C5 C CR16 0.000 -0.599 4.072 -0.235 -DW1 H5 H H 0.000 -0.554 5.141 -0.403 -DW1 C6 C CR16 0.000 0.575 3.400 0.051 -DW1 H6 H H 0.000 1.520 3.924 0.129 -DW1 C7 C CR66 0.000 -0.736 1.419 0.292 -DW1 N20 N NR6 0.000 0.497 2.100 0.224 -DW1 C21 C CR56 0.000 -0.779 0.125 0.664 -DW1 N18 N NT 0.000 0.304 -0.597 1.208 -DW1 RU RU RU 0.000 1.681 0.562 0.410 -DW1 C10 C CSP 0.000 3.188 0.916 1.661 -DW1 O11 O O 0.000 3.963 2.014 1.176 -DW1 C13 C CH1 0.000 2.320 -0.117 -1.347 -DW1 H13 H H 0.000 1.467 -0.340 -2.003 -DW1 C14 C CR15 0.000 3.172 -1.352 -1.155 -DW1 H14 H H 0.000 2.859 -2.290 -0.714 -DW1 C16 C CR15 0.000 4.378 -1.065 -1.631 -DW1 H16 H H 0.000 5.217 -1.749 -1.637 -DW1 C17 C CR15 0.000 4.416 0.306 -2.147 -DW1 H17 H H 0.000 5.288 0.775 -2.587 -DW1 C12 C CR15 0.000 3.235 0.894 -2.001 -DW1 H12 H H 0.000 2.976 1.904 -2.294 +DW1 RU RU RU RU 4.00 12.965 16.023 41.968 +DW1 O11 O11 O O 0 12.602 12.975 41.992 +DW1 C10 C10 C C -2 12.746 14.186 41.983 +DW1 C12 C12 C CR15 0 12.020 16.798 40.170 +DW1 C13 C13 C CR15 -1 13.216 16.139 39.806 +DW1 C14 C14 C CR15 0 14.291 16.818 40.420 +DW1 C16 C16 C CR15 0 13.759 17.892 41.159 +DW1 C17 C17 C CR15 0 12.360 17.878 41.008 +DW1 N20 N20 N NRD6 -1 14.427 15.937 43.743 +DW1 C6 C6 C CR16 0 15.747 15.789 43.766 +DW1 C5 C5 C CR16 0 16.450 15.764 44.982 +DW1 C4 C4 C CR16 0 15.771 15.893 46.178 +DW1 N18 N18 N NRD5 1 11.646 16.247 43.678 +DW1 C22 C22 C CR56 0 10.309 16.412 43.995 +DW1 C27 C27 C CR56 0 10.183 16.489 45.405 +DW1 C26 C26 C CR16 0 8.935 16.655 45.983 +DW1 C25 C25 C CR6 0 7.821 16.744 45.157 +DW1 C24 C24 C CR16 0 7.952 16.667 43.769 +DW1 C23 C23 C CR16 0 9.194 16.501 43.170 +DW1 O15 O15 O OH1 0 6.617 16.907 45.786 +DW1 C28 C28 C CR56 0 11.549 16.360 45.970 +DW1 C21 C21 C CR56 0 12.367 16.217 44.837 +DW1 C7 C7 C CR66 0 13.736 16.067 44.924 +DW1 C3 C3 C CR66 0 14.374 16.051 46.179 +DW1 C29 C29 C CR56 0 12.171 16.346 47.243 +DW1 C2 C2 C CR56 0 13.557 16.194 47.345 +DW1 C30 C30 C CR5 0 11.635 16.468 48.631 +DW1 O8 O8 O O 0 10.482 16.614 48.997 +DW1 N19 N19 N NR15 0 12.717 16.384 49.486 +DW1 C1 C1 C CR5 0 13.905 16.219 48.791 +DW1 O9 O9 O O 0 14.998 16.120 49.322 +DW1 H12 H12 H H 0 11.150 16.557 39.903 +DW1 H13 H13 H H 0 13.284 15.382 39.252 +DW1 H14 H14 H H 0 15.202 16.593 40.347 +DW1 H16 H16 H H 0 14.253 18.510 41.669 +DW1 H17 H17 H H 0 11.756 18.487 41.395 +DW1 H6 H6 H H 0 16.221 15.700 42.958 +DW1 H5 H5 H H 0 17.382 15.659 44.982 +DW1 H4 H4 H H 0 16.241 15.876 46.983 +DW1 H26 H26 H H 0 8.845 16.707 46.923 +DW1 H24 H24 H H 0 7.184 16.730 43.228 +DW1 H23 H23 H H 0 9.275 16.450 42.234 +DW1 HO15 HO15 H H 0 5.982 16.953 45.208 +DW1 HN19 HN19 H H 0 12.659 16.429 50.364 loop_ _chem_comp_tree.comp_id @@ -70,117 +71,170 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -DW1 O9 n/a C1 START -DW1 C1 O9 C2 . -DW1 N19 C1 C30 . -DW1 HN19 N19 . . -DW1 C30 N19 C29 . -DW1 O8 C30 . . -DW1 C29 C30 C28 . -DW1 C28 C29 C27 . -DW1 C27 C28 C26 . -DW1 C26 C27 C25 . -DW1 H26 C26 . . -DW1 C25 C26 C24 . -DW1 O15 C25 HO15 . -DW1 HO15 O15 . . -DW1 C24 C25 C23 . -DW1 H24 C24 . . -DW1 C23 C24 C22 . -DW1 H23 C23 . . -DW1 C22 C23 . . -DW1 C2 C1 C3 . -DW1 C3 C2 C7 . -DW1 C4 C3 C5 . -DW1 H4 C4 . . -DW1 C5 C4 C6 . -DW1 H5 C5 . . -DW1 C6 C5 H6 . -DW1 H6 C6 . . -DW1 C7 C3 C21 . -DW1 N20 C7 . . -DW1 C21 C7 N18 . -DW1 N18 C21 RU . -DW1 RU N18 C13 . -DW1 C10 RU O11 . -DW1 O11 C10 . . -DW1 C13 RU C14 . -DW1 H13 C13 . . -DW1 C14 C13 C16 . -DW1 H14 C14 . . -DW1 C16 C14 C17 . -DW1 H16 C16 . . -DW1 C17 C16 C12 . -DW1 H17 C17 . . -DW1 C12 C17 H12 . -DW1 H12 C12 . END -DW1 RU N20 . ADD -DW1 C12 C13 . ADD -DW1 N20 C6 . ADD -DW1 N18 C22 . ADD -DW1 C22 C27 . ADD -DW1 C28 C21 . ADD -DW1 C29 C2 . ADD +DW1 O9 n/a C1 START +DW1 C1 O9 C2 . +DW1 N19 C1 C30 . +DW1 HN19 N19 . . +DW1 C30 N19 C29 . +DW1 O8 C30 . . +DW1 C29 C30 C28 . +DW1 C28 C29 C27 . +DW1 C27 C28 C26 . +DW1 C26 C27 C25 . +DW1 H26 C26 . . +DW1 C25 C26 C24 . +DW1 O15 C25 HO15 . +DW1 HO15 O15 . . +DW1 C24 C25 C23 . +DW1 H24 C24 . . +DW1 C23 C24 C22 . +DW1 H23 C23 . . +DW1 C22 C23 . . +DW1 C2 C1 C3 . +DW1 C3 C2 C7 . +DW1 C4 C3 C5 . +DW1 H4 C4 . . +DW1 C5 C4 C6 . +DW1 H5 C5 . . +DW1 C6 C5 H6 . +DW1 H6 C6 . . +DW1 C7 C3 C21 . +DW1 N20 C7 . . +DW1 C21 C7 N18 . +DW1 N18 C21 RU . +DW1 RU N18 C13 . +DW1 C10 RU O11 . +DW1 O11 C10 . . +DW1 C13 RU C14 . +DW1 H13 C13 . . +DW1 C14 C13 C16 . +DW1 H14 C14 . . +DW1 C16 C14 C17 . +DW1 H16 C16 . . +DW1 C17 C16 C12 . +DW1 H17 C17 . . +DW1 C12 C17 H12 . +DW1 H12 C12 . END +DW1 RU N20 . ADD +DW1 C12 C13 . ADD +DW1 N20 C6 . ADD +DW1 N18 C22 . ADD +DW1 C22 C27 . ADD +DW1 C28 C21 . ADD +DW1 C29 C2 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DW1 O11 O(C) +DW1 C10 C(O) +DW1 C12 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +DW1 C13 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +DW1 C14 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +DW1 C16 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +DW1 C17 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +DW1 N20 N[6](C[6,6a]C[5,6a]C[6,6a])(C[6]C[6]H){1|H<1>,1|N<2>,3|C<3>} +DW1 C6 C[6](N[6]C[6,6a])(C[6]C[6]H)(H){1|H<1>,2|C<3>} +DW1 C5 C[6](C[6]C[6,6a]H)(C[6]N[6]H)(H){2|C<3>} +DW1 C4 C[6](C[6,6a]C[5,6a]C[6,6a])(C[6]C[6]H)(H){1|H<1>,1|N<2>,3|C<3>} +DW1 N18 N[5](C[5,6a]C[5,6a]C[6,6a])(C[5,6a]C[5,6a]C[6a]){1|H<1>,1|N<2>,4|C<3>} +DW1 C22 C[5,6a](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]H)(N[5]C[5,6a]){2|H<1>,3|C<3>} +DW1 C27 C[5,6a](C[5,6a]C[6a]N[5])(C[5,6a]C[5,6a]2)(C[6a]C[6a]H){1|H<1>,1|O<2>,4|C<3>} +DW1 C26 C[6a](C[5,6a]C[5,6a]2)(C[6a]C[6a]O)(H){1|H<1>,1|N<2>,3|C<3>} +DW1 C25 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(OH){1|H<1>,2|C<3>} +DW1 C24 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} +DW1 C23 C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(H){1|O<2>,3|C<3>} +DW1 O15 O(C[6a]C[6a]2)(H) +DW1 C28 C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]C[5])(C[5,6a]C[6,6a]N[5]){1|H<1>,1|N<2>,1|N<3>,1|O<1>,4|C<3>} +DW1 C21 C[5,6a](C[6,6a]C[6,6a]N[6])(C[5,6a]C[5,6a]2)(N[5]C[5,6a]){6|C<3>} +DW1 C7 C[6,6a](C[5,6a]C[5,6a]N[5])(C[6,6a]C[5,6a]C[6])(N[6]C[6]){2|H<1>,5|C<3>} +DW1 C3 C[6,6a](C[5,6a]C[5,6a]C[5])(C[6,6a]C[5,6a]N[6])(C[6]C[6]H){1|H<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>} +DW1 C29 C[5,6a](C[5,6a]C[6,6a]C[5])(C[5,6a]C[5,6a]2)(C[5]N[5]O){1|H<1>,1|N<2>,1|O<1>,4|C<3>} +DW1 C2 C[5,6a](C[5,6a]C[5,6a]C[5])(C[6,6a]C[6,6a]C[6])(C[5]N[5]O){1|N<2>,1|O<1>,2|H<1>,3|C<3>} +DW1 C30 C[5](C[5,6a]C[5,6a]2)(N[5]C[5]H)(O){1|O<1>,3|C<3>} +DW1 O8 O(C[5]C[5,6a]N[5]) +DW1 N19 N[5](C[5]C[5,6a]O)2(H){2|C<3>} +DW1 C1 C[5](C[5,6a]C[5,6a]C[6,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +DW1 O9 O(C[5]C[5,6a]N[5]) +DW1 H12 H(C[5a]C[5a]2) +DW1 H13 H(C[5a]C[5a]2) +DW1 H14 H(C[5a]C[5a]2) +DW1 H16 H(C[5a]C[5a]2) +DW1 H17 H(C[5a]C[5a]2) +DW1 H6 H(C[6]C[6]N[6]) +DW1 H5 H(C[6]C[6]2) +DW1 H4 H(C[6]C[6,6a]C[6]) +DW1 H26 H(C[6a]C[5,6a]C[6a]) +DW1 H24 H(C[6a]C[6a]2) +DW1 H23 H(C[6a]C[5,6a]C[6a]) +DW1 HO15 H(OC[6a]) +DW1 HN19 H(N[5]C[5]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DW1 O11 C10 triple 1.130 0.020 1.130 0.020 -DW1 C10 RU single 1.990 0.020 1.990 0.020 -DW1 C13 RU single 1.989 0.020 1.989 0.020 -DW1 RU N20 single 1.950 0.020 1.950 0.020 -DW1 RU N18 single 1.969 0.020 1.969 0.020 -DW1 C12 C13 single 1.510 0.020 1.510 0.020 -DW1 C12 C17 double 1.380 0.020 1.380 0.020 -DW1 H12 C12 single 1.082 0.013 0.975 0.010 -DW1 C14 C13 single 1.510 0.020 1.510 0.020 -DW1 H13 C13 single 1.089 0.010 0.989 0.005 -DW1 C16 C14 double 1.380 0.020 1.380 0.020 -DW1 H14 C14 single 1.082 0.013 0.975 0.010 -DW1 C17 C16 single 1.380 0.020 1.380 0.020 -DW1 H16 C16 single 1.082 0.013 0.975 0.010 -DW1 H17 C17 single 1.082 0.013 0.975 0.010 -DW1 N20 C6 single 1.337 0.020 1.337 0.020 -DW1 N20 C7 single 1.410 0.020 1.410 0.020 -DW1 C6 C5 double 1.390 0.020 1.390 0.020 -DW1 H6 C6 single 1.082 0.013 0.975 0.010 -DW1 C5 C4 single 1.390 0.020 1.390 0.020 -DW1 H5 C5 single 1.082 0.013 0.975 0.010 -DW1 C4 C3 double 1.390 0.020 1.390 0.020 -DW1 H4 C4 single 1.082 0.013 0.975 0.010 -DW1 N18 C22 double 1.405 0.020 1.405 0.020 -DW1 N18 C21 single 1.405 0.020 1.405 0.020 -DW1 C22 C23 single 1.390 0.020 1.390 0.020 -DW1 C22 C27 single 1.490 0.020 1.490 0.020 -DW1 C26 C27 single 1.390 0.020 1.390 0.020 -DW1 C27 C28 double 1.490 0.020 1.490 0.020 -DW1 C25 C26 double 1.390 0.020 1.390 0.020 -DW1 H26 C26 single 1.082 0.013 0.975 0.010 -DW1 C24 C25 single 1.390 0.020 1.390 0.020 -DW1 O15 C25 single 1.362 0.020 1.362 0.020 -DW1 C23 C24 double 1.390 0.020 1.390 0.020 -DW1 H24 C24 single 1.082 0.013 0.975 0.010 -DW1 H23 C23 single 1.082 0.013 0.975 0.010 -DW1 HO15 O15 single 0.970 0.012 0.839 0.014 -DW1 C28 C21 single 1.490 0.020 1.490 0.020 -DW1 C28 C29 single 1.490 0.020 1.490 0.020 -DW1 C21 C7 double 1.390 0.020 1.390 0.020 -DW1 C7 C3 single 1.490 0.020 1.490 0.020 -DW1 C3 C2 single 1.390 0.020 1.390 0.020 -DW1 C29 C2 double 1.490 0.020 1.490 0.020 -DW1 C29 C30 single 1.490 0.020 1.490 0.020 -DW1 C2 C1 single 1.490 0.020 1.490 0.020 -DW1 O8 C30 double 1.285 0.020 1.285 0.020 -DW1 C30 N19 single 1.340 0.020 1.340 0.020 -DW1 N19 C1 single 1.340 0.020 1.340 0.020 -DW1 HN19 N19 single 1.016 0.010 0.899 0.007 -DW1 C1 O9 double 1.285 0.020 1.285 0.020 +DW1 RU C10 SINGLE n 1.85 0.02 1.85 0.02 +DW1 C12 RU SINGLE n 2.18 0.03 2.18 0.03 +DW1 C13 RU SINGLE n 2.18 0.02 2.18 0.02 +DW1 C14 RU SINGLE n 2.19 0.04 2.19 0.04 +DW1 C16 RU SINGLE n 2.18 0.03 2.18 0.03 +DW1 C17 RU SINGLE n 2.17 0.02 2.17 0.02 +DW1 RU N20 SINGLE n 2.09 0.09 2.09 0.09 +DW1 RU N18 SINGLE n 2.1 0.08 2.1 0.08 +DW1 O11 C10 DOUBLE n 1.220 0.0200 1.220 0.0200 +DW1 C12 C13 SINGLE y 1.411 0.0182 1.411 0.0182 +DW1 C12 C17 DOUBLE y 1.411 0.0182 1.411 0.0182 +DW1 C13 C14 SINGLE y 1.411 0.0182 1.411 0.0182 +DW1 C14 C16 DOUBLE y 1.411 0.0182 1.411 0.0182 +DW1 C16 C17 SINGLE y 1.411 0.0182 1.411 0.0182 +DW1 N20 C6 SINGLE n 1.320 0.0152 1.320 0.0152 +DW1 N20 C7 SINGLE n 1.368 0.0200 1.368 0.0200 +DW1 C6 C5 DOUBLE n 1.400 0.0114 1.400 0.0114 +DW1 C5 C4 SINGLE n 1.371 0.0146 1.371 0.0146 +DW1 C4 C3 DOUBLE n 1.398 0.0129 1.398 0.0129 +DW1 N18 C22 DOUBLE n 1.379 0.0200 1.379 0.0200 +DW1 N18 C21 SINGLE n 1.372 0.0178 1.372 0.0178 +DW1 C22 C23 SINGLE y 1.391 0.0100 1.391 0.0100 +DW1 C22 C27 SINGLE y 1.421 0.0200 1.421 0.0200 +DW1 C27 C26 SINGLE y 1.385 0.0100 1.385 0.0100 +DW1 C27 C28 DOUBLE n 1.484 0.0100 1.484 0.0100 +DW1 C26 C25 DOUBLE y 1.388 0.0140 1.388 0.0140 +DW1 C25 C24 SINGLE y 1.392 0.0100 1.392 0.0100 +DW1 C25 O15 SINGLE n 1.365 0.0100 1.365 0.0100 +DW1 C24 C23 DOUBLE y 1.388 0.0101 1.388 0.0101 +DW1 C28 C21 SINGLE y 1.413 0.0200 1.413 0.0200 +DW1 C28 C29 SINGLE y 1.405 0.0200 1.405 0.0200 +DW1 C21 C7 DOUBLE y 1.403 0.0200 1.403 0.0200 +DW1 C7 C3 SINGLE y 1.409 0.0193 1.409 0.0193 +DW1 C3 C2 SINGLE y 1.427 0.0133 1.427 0.0133 +DW1 C29 C2 DOUBLE y 1.395 0.0121 1.395 0.0121 +DW1 C29 C30 SINGLE n 1.493 0.0132 1.493 0.0132 +DW1 C2 C1 SINGLE n 1.486 0.0126 1.486 0.0126 +DW1 C30 O8 DOUBLE n 1.219 0.0100 1.219 0.0100 +DW1 C30 N19 SINGLE n 1.381 0.0127 1.381 0.0127 +DW1 N19 C1 SINGLE n 1.386 0.0106 1.386 0.0106 +DW1 C1 O9 DOUBLE n 1.219 0.0100 1.219 0.0100 +DW1 C12 H12 SINGLE n 1.085 0.0150 0.941 0.0156 +DW1 C13 H13 SINGLE n 1.085 0.0150 0.941 0.0156 +DW1 C14 H14 SINGLE n 1.085 0.0150 0.941 0.0156 +DW1 C16 H16 SINGLE n 1.085 0.0150 0.941 0.0156 +DW1 C17 H17 SINGLE n 1.085 0.0150 0.941 0.0156 +DW1 C6 H6 SINGLE n 1.085 0.0150 0.941 0.0103 +DW1 C5 H5 SINGLE n 1.085 0.0150 0.938 0.0165 +DW1 C4 H4 SINGLE n 1.085 0.0150 0.933 0.0100 +DW1 C26 H26 SINGLE n 1.085 0.0150 0.947 0.0102 +DW1 C24 H24 SINGLE n 1.085 0.0150 0.942 0.0152 +DW1 C23 H23 SINGLE n 1.085 0.0150 0.940 0.0151 +DW1 O15 HO15 SINGLE n 0.966 0.0059 0.858 0.0200 +DW1 N19 HN19 SINGLE n 1.013 0.0120 0.881 0.0200 loop_ _chem_comp_angle.comp_id @@ -189,92 +243,111 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DW1 O9 C1 N19 108.000 3.000 -DW1 O9 C1 C2 108.000 3.000 -DW1 N19 C1 C2 108.000 3.000 -DW1 C1 N19 HN19 126.000 3.000 -DW1 C1 N19 C30 108.000 3.000 -DW1 HN19 N19 C30 126.000 3.000 -DW1 N19 C30 O8 108.000 3.000 -DW1 N19 C30 C29 108.000 3.000 -DW1 O8 C30 C29 108.000 3.000 -DW1 C30 C29 C28 108.000 3.000 -DW1 C30 C29 C2 108.000 3.000 -DW1 C28 C29 C2 120.000 3.000 -DW1 C29 C28 C27 120.000 3.000 -DW1 C29 C28 C21 120.000 3.000 -DW1 C27 C28 C21 120.000 3.000 -DW1 C28 C27 C26 120.000 3.000 -DW1 C28 C27 C22 120.000 3.000 -DW1 C26 C27 C22 120.000 3.000 -DW1 C27 C26 H26 120.000 3.000 -DW1 C27 C26 C25 120.000 3.000 -DW1 H26 C26 C25 120.000 3.000 -DW1 C26 C25 O15 120.000 3.000 -DW1 C26 C25 C24 120.000 3.000 -DW1 O15 C25 C24 120.000 3.000 -DW1 C25 O15 HO15 109.470 3.000 -DW1 C25 C24 H24 120.000 3.000 -DW1 C25 C24 C23 120.000 3.000 -DW1 H24 C24 C23 120.000 3.000 -DW1 C24 C23 H23 120.000 3.000 -DW1 C24 C23 C22 120.000 3.000 -DW1 H23 C23 C22 120.000 3.000 -DW1 C23 C22 N18 120.000 3.000 -DW1 C23 C22 C27 120.000 3.000 -DW1 N18 C22 C27 120.000 3.000 -DW1 C1 C2 C3 120.000 3.000 -DW1 C1 C2 C29 108.000 3.000 -DW1 C3 C2 C29 120.000 3.000 -DW1 C2 C3 C4 120.000 3.000 -DW1 C2 C3 C7 120.000 3.000 -DW1 C4 C3 C7 120.000 3.000 -DW1 C3 C4 H4 120.000 3.000 -DW1 C3 C4 C5 120.000 3.000 -DW1 H4 C4 C5 120.000 3.000 -DW1 C4 C5 H5 120.000 3.000 -DW1 C4 C5 C6 120.000 3.000 -DW1 H5 C5 C6 120.000 3.000 -DW1 C5 C6 H6 120.000 3.000 -DW1 C5 C6 N20 120.000 3.000 -DW1 H6 C6 N20 120.000 3.000 -DW1 C3 C7 N20 120.000 3.000 -DW1 C3 C7 C21 120.000 3.000 -DW1 N20 C7 C21 120.000 3.000 -DW1 C7 N20 RU 120.000 3.000 -DW1 C7 N20 C6 120.000 3.000 -DW1 RU N20 C6 120.000 3.000 -DW1 C7 C21 N18 120.000 3.000 -DW1 C7 C21 C28 120.000 3.000 -DW1 N18 C21 C28 120.000 3.000 -DW1 C21 N18 RU 109.500 3.000 -DW1 C21 N18 C22 109.500 3.000 -DW1 RU N18 C22 109.500 3.000 -DW1 N18 RU C10 112.303 3.000 -DW1 N18 RU C13 112.443 3.000 -DW1 N18 RU N20 94.491 3.000 -DW1 C10 RU C13 111.881 3.000 -DW1 C10 RU N20 112.299 3.000 -DW1 C13 RU N20 112.338 3.000 -DW1 RU C10 O11 180.000 3.000 -DW1 RU C13 H13 109.500 3.000 -DW1 RU C13 C14 109.500 3.000 -DW1 RU C13 C12 109.500 3.000 -DW1 H13 C13 C14 109.500 3.000 -DW1 H13 C13 C12 109.500 3.000 -DW1 C14 C13 C12 109.500 3.000 -DW1 C13 C14 H14 108.000 3.000 -DW1 C13 C14 C16 108.000 3.000 -DW1 H14 C14 C16 126.000 3.000 -DW1 C14 C16 H16 126.000 3.000 -DW1 C14 C16 C17 108.000 3.000 -DW1 H16 C16 C17 126.000 3.000 -DW1 C16 C17 H17 126.000 3.000 -DW1 C16 C17 C12 108.000 3.000 -DW1 H17 C17 C12 126.000 3.000 -DW1 C17 C12 H12 126.000 3.000 -DW1 C17 C12 C13 108.000 3.000 -DW1 H12 C12 C13 108.000 3.000 +DW1 RU C10 O11 180.00 5.0 +DW1 RU N20 C6 120.8340 5.0 +DW1 RU N20 C7 120.8340 5.0 +DW1 RU N18 C22 126.7125 5.0 +DW1 RU N18 C21 126.7125 5.0 +DW1 C13 C12 C17 108.000 1.50 +DW1 C13 C12 H12 126.000 2.30 +DW1 C17 C12 H12 126.000 2.30 +DW1 C12 C13 C14 108.000 1.50 +DW1 C12 C13 H13 126.000 2.30 +DW1 C14 C13 H13 126.000 2.30 +DW1 C13 C14 C16 108.000 1.50 +DW1 C13 C14 H14 126.000 2.30 +DW1 C16 C14 H14 126.000 2.30 +DW1 C14 C16 C17 108.000 1.50 +DW1 C14 C16 H16 126.000 2.30 +DW1 C17 C16 H16 126.000 2.30 +DW1 C12 C17 C16 108.000 1.50 +DW1 C12 C17 H17 126.000 2.30 +DW1 C16 C17 H17 126.000 2.30 +DW1 C6 N20 C7 118.332 1.84 +DW1 N20 C6 C5 121.549 3.00 +DW1 N20 C6 H6 119.401 1.50 +DW1 C5 C6 H6 119.049 1.50 +DW1 C6 C5 C4 120.288 3.00 +DW1 C6 C5 H5 119.855 1.50 +DW1 C4 C5 H5 119.857 1.50 +DW1 C5 C4 C3 119.386 1.50 +DW1 C5 C4 H4 120.290 1.50 +DW1 C3 C4 H4 120.324 1.50 +DW1 C22 N18 C21 106.575 3.00 +DW1 N18 C22 C23 129.654 1.50 +DW1 N18 C22 C27 109.087 3.00 +DW1 C23 C22 C27 121.259 1.50 +DW1 C22 C27 C26 119.837 1.50 +DW1 C22 C27 C28 108.763 3.00 +DW1 C26 C27 C28 131.400 1.50 +DW1 C27 C26 C25 118.869 1.50 +DW1 C27 C26 H26 120.318 1.50 +DW1 C25 C26 H26 120.814 1.50 +DW1 C26 C25 C24 120.908 1.50 +DW1 C26 C25 O15 119.091 3.00 +DW1 C24 C25 O15 120.001 3.00 +DW1 C25 C24 C23 121.033 1.50 +DW1 C25 C24 H24 119.398 1.50 +DW1 C23 C24 H24 119.569 1.50 +DW1 C22 C23 C24 118.095 2.42 +DW1 C22 C23 H23 121.123 1.50 +DW1 C24 C23 H23 120.782 1.50 +DW1 C25 O15 HO15 109.208 1.50 +DW1 C27 C28 C21 107.447 2.25 +DW1 C27 C28 C29 134.026 3.00 +DW1 C21 C28 C29 118.527 3.00 +DW1 N18 C21 C28 108.127 3.00 +DW1 N18 C21 C7 131.125 3.00 +DW1 C28 C21 C7 120.747 2.65 +DW1 N20 C7 C21 119.384 3.00 +DW1 N20 C7 C3 120.995 1.50 +DW1 C21 C7 C3 119.621 1.89 +DW1 C4 C3 C7 119.450 3.00 +DW1 C4 C3 C2 120.929 3.00 +DW1 C7 C3 C2 119.621 1.89 +DW1 C28 C29 C2 119.970 3.00 +DW1 C28 C29 C30 132.222 3.00 +DW1 C2 C29 C30 107.808 2.09 +DW1 C3 C2 C29 121.514 1.50 +DW1 C3 C2 C1 130.679 1.50 +DW1 C29 C2 C1 107.808 2.09 +DW1 C29 C30 O8 128.811 1.50 +DW1 C29 C30 N19 106.664 1.50 +DW1 O8 C30 N19 124.526 1.50 +DW1 C30 N19 C1 111.057 1.50 +DW1 C30 N19 HN19 124.472 3.00 +DW1 C1 N19 HN19 124.472 3.00 +DW1 C2 C1 N19 106.664 1.50 +DW1 C2 C1 O9 128.845 1.76 +DW1 N19 C1 O9 124.492 1.50 +DW1 C12 RU C13 38.09 0.63 +DW1 C12 RU C14 63.49 1.22 +DW1 C12 RU C10 106.13 8.75 +DW1 C12 RU C16 62.8 1.6 +DW1 C12 RU C17 37.73 0.94 +DW1 C12 RU N20 153.71 5.59 +DW1 C12 RU N18 109.65 11.28 +DW1 C13 RU C14 37.88 0.78 +DW1 C13 RU C10 96.35 6.59 +DW1 C13 RU C16 62.74 1.35 +DW1 C13 RU C17 62.93 1.22 +DW1 C13 RU N20 130.24 13.93 +DW1 C13 RU N18 143.95 9.53 +DW1 C14 RU C10 119.19 13.51 +DW1 C14 RU C16 37.47 1.16 +DW1 C14 RU C17 62.69 1.61 +DW1 C14 RU N20 100.35 6.19 +DW1 C14 RU N18 148.86 12.25 +DW1 C10 RU C16 150.37 6.25 +DW1 C10 RU C17 139.93 14.02 +DW1 C10 RU N20 91.08 5.4 +DW1 C10 RU N18 90.46 5.7 +DW1 C16 RU C17 37.05 1.26 +DW1 C16 RU N20 100.06 8.09 +DW1 C16 RU N18 113.96 10.48 +DW1 C17 RU N20 128.55 13.69 +DW1 C17 RU N18 95.41 3.18 +DW1 N20 RU N18 83.06 7.42 loop_ _chem_comp_tor.comp_id @@ -286,94 +359,155 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DW1 CONST_1 O9 C1 N19 C30 180.000 0.000 0 -DW1 CONST_2 C1 N19 C30 C29 0.000 0.000 0 -DW1 CONST_3 N19 C30 C29 C28 180.000 0.000 0 -DW1 CONST_4 C30 C29 C2 C1 0.000 0.000 0 -DW1 CONST_5 C30 C29 C28 C27 0.000 0.000 0 -DW1 CONST_6 C29 C28 C21 C7 0.000 0.000 0 -DW1 CONST_7 C29 C28 C27 C26 0.000 0.000 0 -DW1 CONST_8 C28 C27 C26 C25 180.000 0.000 0 -DW1 CONST_9 C27 C26 C25 C24 0.000 0.000 0 -DW1 var_1 C26 C25 O15 HO15 179.995 20.000 1 -DW1 CONST_10 C26 C25 C24 C23 0.000 0.000 0 -DW1 CONST_11 C25 C24 C23 C22 0.000 0.000 0 -DW1 CONST_12 C24 C23 C22 N18 180.000 0.000 0 -DW1 CONST_13 C23 C22 C27 C28 180.000 0.000 0 -DW1 CONST_14 O9 C1 C2 C3 0.000 0.000 0 -DW1 CONST_15 C1 C2 C3 C7 176.193 0.000 0 -DW1 CONST_16 C2 C3 C4 C5 180.000 0.000 0 -DW1 CONST_17 C3 C4 C5 C6 0.000 0.000 0 -DW1 CONST_18 C4 C5 C6 N20 0.000 0.000 0 -DW1 CONST_19 C2 C3 C7 C21 -7.618 0.000 0 -DW1 CONST_20 C3 C7 N20 RU 180.000 0.000 0 -DW1 CONST_21 C7 N20 C6 C5 0.000 0.000 0 -DW1 CONST_22 C3 C7 C21 N18 -171.533 0.000 0 -DW1 CONST_23 C7 C21 N18 RU -24.122 0.000 0 -DW1 CONST_24 C21 N18 C22 C23 159.095 0.000 0 -DW1 var_2 C21 N18 RU C13 -93.137 20.000 1 -DW1 CONST_25 N18 RU N20 C7 -20.020 0.000 0 -DW1 var_3 N18 RU C10 O11 -165.062 20.000 1 -DW1 var_4 N18 RU C13 C14 -71.791 20.000 1 -DW1 CONST_26 RU C13 C14 C16 0.000 0.000 0 -DW1 CONST_27 C13 C14 C16 C17 -0.022 0.000 0 -DW1 CONST_28 C14 C16 C17 C12 -0.019 0.000 0 -DW1 CONST_29 C16 C17 C12 C13 0.050 0.000 0 -DW1 CONST_30 C17 C12 C13 RU 0.000 0.000 0 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -DW1 chir_01 C13 RU C12 C14 negativ -DW1 chir_02 N18 RU C22 C21 positiv +DW1 sp2_sp2_1 C7 C3 C4 C5 0.000 5.0 1 +DW1 sp2_sp2_2 C23 C22 N18 C21 180.000 5.0 1 +DW1 sp2_sp2_3 C28 C21 N18 C22 0.000 5.0 1 +DW1 const_0 N18 C22 C27 C26 180.000 0.0 1 +DW1 const_1 N18 C22 C23 C24 180.000 0.0 1 +DW1 const_2 C25 C26 C27 C22 0.000 0.0 1 +DW1 sp2_sp2_4 C22 C27 C28 C21 0.000 5.0 1 +DW1 const_3 O15 C25 C26 C27 180.000 0.0 1 +DW1 const_4 C23 C24 C25 O15 180.000 0.0 1 +DW1 sp2_sp2_5 C26 C25 O15 HO15 180.000 5.0 2 +DW1 const_5 C22 C23 C24 C25 0.000 0.0 1 +DW1 const_6 N18 C21 C28 C27 0.000 0.0 1 +DW1 const_7 C27 C28 C29 C2 180.000 0.0 1 +DW1 const_8 N18 C21 C7 N20 0.000 0.0 1 +DW1 const_9 C4 C3 C7 N20 0.000 0.0 1 +DW1 const_10 C29 C2 C3 C4 180.000 0.0 1 +DW1 const_11 C3 C2 C29 C28 0.000 0.0 1 +DW1 sp2_sp2_6 C28 C29 C30 O8 0.000 5.0 1 +DW1 sp2_sp2_7 O9 C1 C2 C3 0.000 5.0 1 +DW1 sp2_sp2_8 O8 C30 N19 C1 180.000 5.0 1 +DW1 sp2_sp2_9 O9 C1 N19 C30 180.000 5.0 1 +DW1 const_12 C17 C12 C13 C14 0.000 0.0 1 +DW1 const_13 C13 C12 C17 C16 0.000 0.0 1 +DW1 const_14 C12 C13 C14 C16 0.000 0.0 1 +DW1 const_15 C13 C14 C16 C17 0.000 0.0 1 +DW1 const_16 C14 C16 C17 C12 0.000 0.0 1 +DW1 sp2_sp2_10 C21 C7 N20 C6 180.000 5.0 1 +DW1 sp2_sp2_11 C5 C6 N20 C7 0.000 5.0 1 +DW1 sp2_sp2_12 C4 C5 C6 N20 0.000 5.0 1 +DW1 sp2_sp2_13 C3 C4 C5 C6 0.000 5.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DW1 plan-1 C12 0.020 -DW1 plan-1 C13 0.020 -DW1 plan-1 C17 0.020 -DW1 plan-1 H12 0.020 -DW1 plan-1 C14 0.020 -DW1 plan-1 C16 0.020 -DW1 plan-1 H14 0.020 -DW1 plan-1 H16 0.020 -DW1 plan-1 H17 0.020 -DW1 plan-2 N20 0.020 -DW1 plan-2 RU 0.020 -DW1 plan-2 C6 0.020 -DW1 plan-2 C7 0.020 -DW1 plan-2 C5 0.020 -DW1 plan-2 C4 0.020 -DW1 plan-2 H6 0.020 -DW1 plan-2 H5 0.020 -DW1 plan-2 C3 0.020 -DW1 plan-2 H4 0.020 -DW1 plan-2 C28 0.020 -DW1 plan-2 C27 0.020 -DW1 plan-2 C21 0.020 -DW1 plan-2 C29 0.020 -DW1 plan-2 N18 0.020 -DW1 plan-2 C2 0.020 -DW1 plan-2 C30 0.020 -DW1 plan-2 N19 0.020 -DW1 plan-2 C1 0.020 -DW1 plan-2 O8 0.020 -DW1 plan-2 HN19 0.020 -DW1 plan-2 O9 0.020 -DW1 plan-2 C22 0.020 -DW1 plan-2 C26 0.020 -DW1 plan-2 C25 0.020 -DW1 plan-2 C24 0.020 -DW1 plan-2 C23 0.020 -DW1 plan-2 H26 0.020 -DW1 plan-2 O15 0.020 -DW1 plan-2 H24 0.020 -DW1 plan-2 H23 0.020 +DW1 plan-10 RU 0.060 +DW1 plan-10 N20 0.060 +DW1 plan-10 C6 0.060 +DW1 plan-10 C7 0.060 +DW1 plan-11 RU 0.060 +DW1 plan-11 N18 0.060 +DW1 plan-11 C22 0.060 +DW1 plan-11 C21 0.060 +DW1 plan-1 C22 0.020 +DW1 plan-1 C23 0.020 +DW1 plan-1 C24 0.020 +DW1 plan-1 C25 0.020 +DW1 plan-1 C26 0.020 +DW1 plan-1 C27 0.020 +DW1 plan-1 C28 0.020 +DW1 plan-1 H23 0.020 +DW1 plan-1 H24 0.020 +DW1 plan-1 H26 0.020 +DW1 plan-1 N18 0.020 +DW1 plan-1 O15 0.020 +DW1 plan-2 C1 0.020 +DW1 plan-2 C2 0.020 +DW1 plan-2 C21 0.020 +DW1 plan-2 C27 0.020 +DW1 plan-2 C28 0.020 +DW1 plan-2 C29 0.020 +DW1 plan-2 C3 0.020 +DW1 plan-2 C30 0.020 +DW1 plan-2 C4 0.020 +DW1 plan-2 C7 0.020 +DW1 plan-2 N18 0.020 +DW1 plan-2 N20 0.020 +DW1 plan-3 C12 0.020 +DW1 plan-3 C13 0.020 +DW1 plan-3 C14 0.020 +DW1 plan-3 C16 0.020 +DW1 plan-3 C17 0.020 +DW1 plan-3 H12 0.020 +DW1 plan-3 H13 0.020 +DW1 plan-3 H14 0.020 +DW1 plan-3 H16 0.020 +DW1 plan-3 H17 0.020 +DW1 plan-4 C5 0.020 +DW1 plan-4 C6 0.020 +DW1 plan-4 H6 0.020 +DW1 plan-4 N20 0.020 +DW1 plan-5 C4 0.020 +DW1 plan-5 C5 0.020 +DW1 plan-5 C6 0.020 +DW1 plan-5 H5 0.020 +DW1 plan-6 C3 0.020 +DW1 plan-6 C4 0.020 +DW1 plan-6 C5 0.020 +DW1 plan-6 H4 0.020 +DW1 plan-7 C29 0.020 +DW1 plan-7 C30 0.020 +DW1 plan-7 N19 0.020 +DW1 plan-7 O8 0.020 +DW1 plan-8 C1 0.020 +DW1 plan-8 C30 0.020 +DW1 plan-8 HN19 0.020 +DW1 plan-8 N19 0.020 +DW1 plan-9 C1 0.020 +DW1 plan-9 C2 0.020 +DW1 plan-9 N19 0.020 +DW1 plan-9 O9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DW1 ring-1 N20 NO +DW1 ring-1 C6 NO +DW1 ring-1 C5 NO +DW1 ring-1 C4 NO +DW1 ring-1 C7 NO +DW1 ring-1 C3 NO +DW1 ring-2 N18 NO +DW1 ring-2 C22 NO +DW1 ring-2 C27 NO +DW1 ring-2 C28 NO +DW1 ring-2 C21 NO +DW1 ring-3 C22 YES +DW1 ring-3 C27 YES +DW1 ring-3 C26 YES +DW1 ring-3 C25 YES +DW1 ring-3 C24 YES +DW1 ring-3 C23 YES +DW1 ring-4 C28 YES +DW1 ring-4 C21 YES +DW1 ring-4 C7 YES +DW1 ring-4 C3 YES +DW1 ring-4 C29 YES +DW1 ring-4 C2 YES +DW1 ring-5 C29 NO +DW1 ring-5 C2 NO +DW1 ring-5 C30 NO +DW1 ring-5 N19 NO +DW1 ring-5 C1 NO +DW1 ring-6 C12 YES +DW1 ring-6 C13 YES +DW1 ring-6 C14 YES +DW1 ring-6 C16 YES +DW1 ring-6 C17 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DW1 acedrg 311 'dictionary generator' +DW1 'acedrg_database' 12 'data source' +DW1 rdkit 2019.09.1 'Chemoinformatics tool' +DW1 servalcat 0.4.93 'optimization tool' +DW1 metalCoord 0.1.63 'metal coordination analysis' diff --git a/d/DW2.cif b/d/DW2.cif index 665054800..a5dc9a903 100644 --- a/d/DW2.cif +++ b/d/DW2.cif @@ -7,62 +7,63 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DW2 DW2 'RU-PYRIDOCARBAZOLE-2 ' NON-POLYMER 44 31 . +DW2 DW2 RU-PYRIDOCARBAZOLE-2 NON-POLYMER 43 30 . data_comp_DW2 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DW2 O9 O O 0.000 -45.854 -1.333 -1.222 -DW2 C1 C CR5 0.000 -44.670 -1.599 -1.350 -DW2 C2 C CR56 0.000 -43.717 -1.755 -0.339 -DW2 C3 C CR66 0.000 -43.824 -1.676 1.077 -DW2 C4 C CR16 0.000 -44.965 -1.398 1.840 -DW2 H4 H H 0.000 -45.910 -1.202 1.348 -DW2 C5 C CR16 0.000 -44.886 -1.373 3.248 -DW2 H5 H H 0.000 -45.774 -1.161 3.831 -DW2 C6 C CR16 0.000 -43.663 -1.621 3.905 -DW2 H6 H H 0.000 -43.618 -1.617 4.987 -DW2 C7 C CR66 0.000 -42.659 -1.899 1.811 -DW2 N21 N NR6 0.000 -42.549 -1.863 3.182 -DW2 C22 C CR56 0.000 -41.502 -2.168 1.146 -DW2 N19 N NR5 0.000 -40.368 -2.383 1.861 -DW2 RU18 RU RU 0.000 -40.668 -2.320 3.892 -DW2 C17 C CH1 0.000 -39.700 -4.199 4.133 -DW2 H13 H H 0.000 -39.256 -4.805 3.331 -DW2 C16 C CH1 0.000 -41.008 -4.298 4.608 -DW2 H161 H H 0.000 -41.776 -4.993 4.239 -DW2 C14 C CH1 0.000 -41.157 -3.405 5.670 -DW2 H141 H H 0.000 -42.059 -3.272 6.284 -DW2 C13 C CH1 0.000 -39.940 -2.750 5.844 -DW2 H131 H H 0.000 -39.715 -2.009 6.623 -DW2 C12 C CH1 0.000 -39.038 -3.236 4.896 -DW2 H121 H H 0.000 -37.980 -2.953 4.805 -DW2 C10 C CSP 0.000 -39.997 -0.431 4.014 -DW2 O11 O O 0.000 -39.583 0.594 4.083 -DW2 N20 N NR15 0.000 -44.074 -1.762 -2.583 -DW2 H20 H H 0.000 -44.546 -1.688 -3.507 -DW2 C31 C CR5 0.000 -42.749 -2.039 -2.374 -DW2 O8 O O 0.000 -41.974 -2.240 -3.294 -DW2 C30 C CR56 0.000 -42.492 -2.040 -0.996 -DW2 C29 C CR56 0.000 -41.332 -2.249 -0.228 -DW2 C28 C CR56 0.000 -39.980 -2.537 -0.410 -DW2 C23 C CR56 0.000 -39.409 -2.622 0.875 -DW2 C24 C CR16 0.000 -38.063 -2.917 1.035 -DW2 H24 H H 0.000 -37.628 -2.985 2.024 -DW2 C25 C CR16 0.000 -37.280 -3.124 -0.100 -DW2 H25 H H 0.000 -36.227 -3.348 0.019 -DW2 C26 C CR6 0.000 -37.822 -3.049 -1.391 -DW2 O15 O OH1 0.000 -37.021 -3.237 -2.484 -DW2 H15 H H 0.000 -37.567 -3.282 -3.282 -DW2 C27 C CR16 0.000 -39.189 -2.747 -1.550 -DW2 H27 H H 0.000 -39.624 -2.678 -2.539 +DW2 RU18 RU18 RU RU 4.00 -40.544 -2.309 3.987 +DW2 O11 O11 O O 0 -39.828 0.673 4.118 +DW2 C10 C10 C C -2 -40.112 -0.512 4.066 +DW2 C12 C12 C CR15 0 -38.973 -3.372 5.049 +DW2 C13 C13 C CR15 0 -39.816 -2.744 5.994 +DW2 C14 C14 C CR15 0 -41.109 -3.294 5.857 +DW2 C16 C16 C CR15 0 -41.063 -4.257 4.831 +DW2 C17 C17 C CR15 -1 -39.748 -4.303 4.332 +DW2 N21 N21 N NRD6 1 -42.658 -1.819 3.206 +DW2 C6 C6 C CR16 0 -43.798 -1.550 3.827 +DW2 C5 C5 C CR16 0 -45.013 -1.314 3.167 +DW2 C4 C4 C CR16 0 -45.025 -1.364 1.797 +DW2 N19 N19 N NRD5 -1 -40.270 -2.384 1.839 +DW2 C23 C23 C CR56 0 -39.315 -2.628 0.841 +DW2 C28 C28 C CR56 0 -39.942 -2.543 -0.428 +DW2 C27 C27 C CR16 0 -39.187 -2.750 -1.580 +DW2 C26 C26 C CR6 0 -37.846 -3.034 -1.456 +DW2 C25 C25 C CR16 0 -37.238 -3.116 -0.194 +DW2 C24 C24 C CR16 0 -37.963 -2.915 0.957 +DW2 O15 O15 O OH1 0 -37.150 -3.229 -2.622 +DW2 C29 C29 C CR56 0 -41.333 -2.234 -0.179 +DW2 C22 C22 C CR56 0 -41.451 -2.155 1.190 +DW2 C7 C7 C CR66 0 -42.671 -1.868 1.848 +DW2 C3 C3 C CR66 0 -43.834 -1.647 1.098 +DW2 C30 C30 C CR56 0 -42.486 -2.016 -0.948 +DW2 C2 C2 C CR56 0 -43.724 -1.726 -0.329 +DW2 C31 C31 C CR5 0 -42.724 -2.022 -2.417 +DW2 O8 O8 O O 0 -41.931 -2.227 -3.321 +DW2 N20 N20 N NR15 0 -44.063 -1.742 -2.612 +DW2 C1 C1 C CR5 0 -44.729 -1.552 -1.412 +DW2 O9 O9 O O 0 -45.917 -1.293 -1.322 +DW2 H121 H121 H H 0 -38.058 -3.197 4.921 +DW2 H131 H131 H H 0 -39.560 -2.078 6.608 +DW2 H141 H141 H H 0 -41.868 -3.059 6.363 +DW2 H161 H161 H H 0 -41.786 -4.778 4.529 +DW2 H13 H13 H H 0 -39.439 -4.862 3.641 +DW2 H6 H6 H H 0 -43.789 -1.516 4.768 +DW2 H5 H5 H H 0 -45.797 -1.127 3.653 +DW2 H4 H4 H H 0 -45.822 -1.211 1.321 +DW2 H27 H27 H H 0 -39.587 -2.697 -2.424 +DW2 H25 H25 H H 0 -36.316 -3.312 -0.134 +DW2 H24 H24 H H 0 -37.552 -2.970 1.801 +DW2 H15 H15 H H 0 -36.324 -3.400 -2.455 +DW2 H20 H20 H H 0 -44.453 -1.690 -3.400 loop_ _chem_comp_tree.comp_id @@ -70,125 +71,174 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -DW2 O9 n/a C1 START -DW2 C1 O9 N20 . -DW2 C2 C1 C3 . -DW2 C3 C2 C7 . -DW2 C4 C3 C5 . -DW2 H4 C4 . . -DW2 C5 C4 C6 . -DW2 H5 C5 . . -DW2 C6 C5 H6 . -DW2 H6 C6 . . -DW2 C7 C3 C22 . -DW2 N21 C7 . . -DW2 C22 C7 N19 . -DW2 N19 C22 RU18 . -DW2 RU18 N19 C10 . -DW2 C17 RU18 C12 . -DW2 H13 C17 . . -DW2 C16 C17 C14 . -DW2 H161 C16 . . -DW2 C14 C16 C13 . -DW2 H141 C14 . . -DW2 C13 C14 H131 . -DW2 H131 C13 . . -DW2 C12 C17 H121 . -DW2 H121 C12 . . -DW2 C10 RU18 O11 . -DW2 O11 C10 . . -DW2 N20 C1 C31 . -DW2 H20 N20 . . -DW2 C31 N20 C30 . -DW2 O8 C31 . . -DW2 C30 C31 C29 . -DW2 C29 C30 C28 . -DW2 C28 C29 C23 . -DW2 C23 C28 C24 . -DW2 C24 C23 C25 . -DW2 H24 C24 . . -DW2 C25 C24 C26 . -DW2 H25 C25 . . -DW2 C26 C25 C27 . -DW2 O15 C26 H15 . -DW2 H15 O15 . . -DW2 C27 C26 H27 . -DW2 H27 C27 . END -DW2 RU18 C12 . ADD -DW2 RU18 C13 . ADD -DW2 RU18 C14 . ADD -DW2 RU18 C16 . ADD -DW2 RU18 N21 . ADD -DW2 C12 C13 . ADD -DW2 N21 C6 . ADD -DW2 N19 C23 . ADD -DW2 C28 C27 . ADD -DW2 C29 C22 . ADD -DW2 C30 C2 . ADD +DW2 O9 n/a C1 START +DW2 C1 O9 N20 . +DW2 C2 C1 C3 . +DW2 C3 C2 C7 . +DW2 C4 C3 C5 . +DW2 H4 C4 . . +DW2 C5 C4 C6 . +DW2 H5 C5 . . +DW2 C6 C5 H6 . +DW2 H6 C6 . . +DW2 C7 C3 C22 . +DW2 N21 C7 . . +DW2 C22 C7 N19 . +DW2 N19 C22 RU18 . +DW2 RU18 N19 C10 . +DW2 C17 RU18 C12 . +DW2 H13 C17 . . +DW2 C16 C17 C14 . +DW2 H161 C16 . . +DW2 C14 C16 C13 . +DW2 H141 C14 . . +DW2 C13 C14 H131 . +DW2 H131 C13 . . +DW2 C12 C17 H121 . +DW2 H121 C12 . . +DW2 C10 RU18 O11 . +DW2 O11 C10 . . +DW2 N20 C1 C31 . +DW2 H20 N20 . . +DW2 C31 N20 C30 . +DW2 O8 C31 . . +DW2 C30 C31 C29 . +DW2 C29 C30 C28 . +DW2 C28 C29 C23 . +DW2 C23 C28 C24 . +DW2 C24 C23 C25 . +DW2 H24 C24 . . +DW2 C25 C24 C26 . +DW2 H25 C25 . . +DW2 C26 C25 C27 . +DW2 O15 C26 H15 . +DW2 H15 O15 . . +DW2 C27 C26 H27 . +DW2 H27 C27 . END +DW2 RU18 C12 . ADD +DW2 RU18 C13 . ADD +DW2 RU18 C14 . ADD +DW2 RU18 C16 . ADD +DW2 RU18 N21 . ADD +DW2 C12 C13 . ADD +DW2 N21 C6 . ADD +DW2 N19 C23 . ADD +DW2 C28 C27 . ADD +DW2 C29 C22 . ADD +DW2 C30 C2 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DW2 O11 O(C) +DW2 C10 C(O) +DW2 C12 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +DW2 C13 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +DW2 C14 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +DW2 C16 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +DW2 C17 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +DW2 N21 N[6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +DW2 C6 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +DW2 C5 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +DW2 C4 C[6a](C[6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +DW2 N19 N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<2>,4|C<3>} +DW2 C23 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +DW2 C28 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|H<1>,1|O<2>,4|C<3>} +DW2 C27 C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]O)(H){1|H<1>,1|N<2>,3|C<3>} +DW2 C26 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(OH){1|H<1>,2|C<3>} +DW2 C25 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} +DW2 C24 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|O<2>,3|C<3>} +DW2 O15 O(C[6a]C[6a]2)(H) +DW2 C29 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]N[5a])(C[5,6a]C[5,6a]C[5]){1|H<1>,1|N<2>,1|N<3>,1|O<1>,4|C<3>} +DW2 C22 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[6a,6a]C[6a,6a]N[6a])(N[5a]C[5a,6a]){6|C<3>} +DW2 C7 C[6a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[5,6a]C[6a])(N[6a]C[6a]){2|H<1>,5|C<3>} +DW2 C3 C[6a,6a](C[6a,6a]C[5a,6a]N[6a])(C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H){1|H<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>} +DW2 C30 C[5,6a](C[5,6a]C[6a,6a]C[5])(C[5a,6a]C[5a,6a]2)(C[5]N[5]O){1|H<1>,1|N<2>,1|O<1>,4|C<3>} +DW2 C2 C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5a,6a]C[5])(C[5]N[5]O){1|N<2>,1|O<1>,2|H<1>,3|C<3>} +DW2 C31 C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +DW2 O8 O(C[5]C[5,6a]N[5]) +DW2 N20 N[5](C[5]C[5,6a]O)2(H){2|C<3>} +DW2 C1 C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +DW2 O9 O(C[5]C[5,6a]N[5]) +DW2 H121 H(C[5a]C[5a]2) +DW2 H131 H(C[5a]C[5a]2) +DW2 H141 H(C[5a]C[5a]2) +DW2 H161 H(C[5a]C[5a]2) +DW2 H13 H(C[5a]C[5a]2) +DW2 H6 H(C[6a]C[6a]N[6a]) +DW2 H5 H(C[6a]C[6a]2) +DW2 H4 H(C[6a]C[6a,6a]C[6a]) +DW2 H27 H(C[6a]C[5a,6a]C[6a]) +DW2 H25 H(C[6a]C[6a]2) +DW2 H24 H(C[6a]C[5a,6a]C[6a]) +DW2 H15 H(OC[6a]) +DW2 H20 H(N[5]C[5]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DW2 O11 C10 triple 1.130 0.020 1.130 0.020 -DW2 C10 RU18 single 2.008 0.020 2.008 0.020 -DW2 RU18 C12 single 2.122 0.020 2.122 0.020 -DW2 RU18 C13 single 2.127 0.020 2.127 0.020 -DW2 RU18 C14 single 2.140 0.020 2.140 0.020 -DW2 RU18 C16 single 2.131 0.020 2.131 0.020 -DW2 C17 RU18 single 2.127 0.020 2.127 0.020 -DW2 RU18 N21 single 2.062 0.020 2.062 0.020 -DW2 RU18 N19 single 2.054 0.020 2.054 0.020 -DW2 C12 C13 double 1.524 0.020 1.524 0.020 -DW2 C12 C17 single 1.524 0.020 1.524 0.020 -DW2 C13 C14 single 1.524 0.020 1.524 0.020 -DW2 C14 C16 double 1.524 0.020 1.524 0.020 -DW2 C16 C17 single 1.524 0.020 1.524 0.020 -DW2 N21 C6 double 1.337 0.020 1.337 0.020 -DW2 N21 C7 single 1.410 0.020 1.410 0.020 -DW2 C6 C5 single 1.390 0.020 1.390 0.020 -DW2 H6 C6 single 1.082 0.013 0.975 0.010 -DW2 C5 C4 double 1.390 0.020 1.390 0.020 -DW2 H5 C5 single 1.082 0.013 0.975 0.010 -DW2 H4 C4 single 1.082 0.013 0.975 0.010 -DW2 N19 C23 single 1.337 0.020 1.337 0.020 -DW2 N19 C22 single 1.337 0.020 1.337 0.020 -DW2 C23 C28 double 1.490 0.020 1.490 0.020 -DW2 C24 C23 single 1.390 0.020 1.390 0.020 -DW2 C28 C27 single 1.390 0.020 1.390 0.020 -DW2 C28 C29 single 1.490 0.020 1.490 0.020 -DW2 C27 C26 double 1.390 0.020 1.390 0.020 -DW2 H27 C27 single 1.082 0.013 0.975 0.010 -DW2 C26 C25 single 1.390 0.020 1.390 0.020 -DW2 O15 C26 single 1.362 0.020 1.362 0.020 -DW2 C25 C24 double 1.390 0.020 1.390 0.020 -DW2 H25 C25 single 1.082 0.013 0.975 0.010 -DW2 H24 C24 single 1.082 0.013 0.975 0.010 -DW2 H15 O15 single 0.970 0.012 0.839 0.014 -DW2 C29 C22 double 1.490 0.020 1.490 0.020 -DW2 C29 C30 single 1.490 0.020 1.490 0.020 -DW2 C22 C7 single 1.390 0.020 1.390 0.020 -DW2 C7 C3 double 1.490 0.020 1.490 0.020 -DW2 C3 C2 single 1.390 0.020 1.390 0.020 -DW2 C4 C3 single 1.390 0.020 1.390 0.020 -DW2 C30 C2 double 1.490 0.020 1.490 0.020 -DW2 C30 C31 single 1.490 0.020 1.490 0.020 -DW2 C2 C1 single 1.490 0.020 1.490 0.020 -DW2 O8 C31 double 1.285 0.020 1.285 0.020 -DW2 C31 N20 single 1.340 0.020 1.340 0.020 -DW2 N20 C1 single 1.340 0.020 1.340 0.020 -DW2 H20 N20 single 1.016 0.010 0.899 0.007 -DW2 C1 O9 double 1.285 0.020 1.285 0.020 -DW2 H131 C13 single 1.089 0.010 0.989 0.005 -DW2 H141 C14 single 1.089 0.010 0.989 0.005 -DW2 H121 C12 single 1.089 0.010 0.989 0.005 -DW2 H161 C16 single 1.089 0.010 0.989 0.005 -DW2 H13 C17 single 1.089 0.010 0.989 0.005 +DW2 C10 RU18 SINGLE n 1.85 0.02 1.85 0.02 +DW2 RU18 C12 SINGLE n 2.18 0.03 2.18 0.03 +DW2 RU18 C13 SINGLE n 2.18 0.02 2.18 0.02 +DW2 RU18 C14 SINGLE n 2.19 0.04 2.19 0.04 +DW2 RU18 C16 SINGLE n 2.18 0.03 2.18 0.03 +DW2 RU18 C17 SINGLE n 2.17 0.02 2.17 0.02 +DW2 RU18 N21 SINGLE n 2.09 0.09 2.09 0.09 +DW2 RU18 N19 SINGLE n 2.1 0.08 2.1 0.08 +DW2 O11 C10 DOUBLE n 1.220 0.0200 1.220 0.0200 +DW2 C12 C13 DOUBLE y 1.411 0.0182 1.411 0.0182 +DW2 C12 C17 SINGLE y 1.411 0.0182 1.411 0.0182 +DW2 C13 C14 SINGLE y 1.411 0.0182 1.411 0.0182 +DW2 C14 C16 DOUBLE y 1.411 0.0182 1.411 0.0182 +DW2 C16 C17 SINGLE y 1.411 0.0182 1.411 0.0182 +DW2 N21 C6 DOUBLE y 1.325 0.0100 1.325 0.0100 +DW2 N21 C7 SINGLE y 1.360 0.0100 1.360 0.0100 +DW2 C6 C5 SINGLE y 1.402 0.0103 1.402 0.0103 +DW2 C5 C4 DOUBLE y 1.371 0.0100 1.371 0.0100 +DW2 N19 C23 SINGLE y 1.409 0.0187 1.409 0.0187 +DW2 N19 C22 SINGLE y 1.371 0.0100 1.371 0.0100 +DW2 C23 C28 DOUBLE y 1.416 0.0120 1.416 0.0120 +DW2 C23 C24 SINGLE y 1.388 0.0100 1.388 0.0100 +DW2 C28 C27 SINGLE y 1.389 0.0200 1.389 0.0200 +DW2 C28 C29 SINGLE y 1.443 0.0100 1.443 0.0100 +DW2 C27 C26 DOUBLE y 1.376 0.0157 1.376 0.0157 +DW2 C26 C25 SINGLE y 1.401 0.0100 1.401 0.0100 +DW2 C26 O15 SINGLE n 1.369 0.0100 1.369 0.0100 +DW2 C25 C24 DOUBLE y 1.375 0.0100 1.375 0.0100 +DW2 C29 C22 SINGLE y 1.376 0.0100 1.376 0.0100 +DW2 C29 C30 DOUBLE y 1.398 0.0100 1.398 0.0100 +DW2 C22 C7 DOUBLE y 1.426 0.0134 1.426 0.0134 +DW2 C7 C3 SINGLE y 1.406 0.0111 1.406 0.0111 +DW2 C3 C2 DOUBLE y 1.426 0.0181 1.426 0.0181 +DW2 C4 C3 SINGLE y 1.410 0.0109 1.410 0.0109 +DW2 C30 C2 SINGLE y 1.401 0.0200 1.401 0.0200 +DW2 C30 C31 SINGLE n 1.483 0.0172 1.483 0.0172 +DW2 C2 C1 SINGLE n 1.486 0.0129 1.486 0.0129 +DW2 C31 O8 DOUBLE n 1.220 0.0100 1.220 0.0100 +DW2 C31 N20 SINGLE n 1.382 0.0147 1.382 0.0147 +DW2 N20 C1 SINGLE n 1.386 0.0106 1.386 0.0106 +DW2 C1 O9 DOUBLE n 1.219 0.0100 1.219 0.0100 +DW2 C12 H121 SINGLE n 1.085 0.0150 0.941 0.0156 +DW2 C13 H131 SINGLE n 1.085 0.0150 0.941 0.0156 +DW2 C14 H141 SINGLE n 1.085 0.0150 0.941 0.0156 +DW2 C16 H161 SINGLE n 1.085 0.0150 0.941 0.0156 +DW2 C17 H13 SINGLE n 1.085 0.0150 0.941 0.0156 +DW2 C6 H6 SINGLE n 1.085 0.0150 0.942 0.0200 +DW2 C5 H5 SINGLE n 1.085 0.0150 0.941 0.0183 +DW2 C4 H4 SINGLE n 1.085 0.0150 0.941 0.0100 +DW2 C27 H27 SINGLE n 1.085 0.0150 0.939 0.0173 +DW2 C25 H25 SINGLE n 1.085 0.0150 0.945 0.0140 +DW2 C24 H24 SINGLE n 1.085 0.0150 0.941 0.0169 +DW2 O15 H15 SINGLE n 0.966 0.0059 0.858 0.0200 +DW2 N20 H20 SINGLE n 1.013 0.0120 0.881 0.0200 loop_ _chem_comp_angle.comp_id @@ -197,126 +247,111 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DW2 O9 C1 C2 108.000 3.000 -DW2 O9 C1 N20 108.000 3.000 -DW2 C2 C1 N20 108.000 3.000 -DW2 C1 C2 C3 120.000 3.000 -DW2 C1 C2 C30 108.000 3.000 -DW2 C3 C2 C30 120.000 3.000 -DW2 C2 C3 C4 120.000 3.000 -DW2 C2 C3 C7 120.000 3.000 -DW2 C4 C3 C7 120.000 3.000 -DW2 C3 C4 H4 120.000 3.000 -DW2 C3 C4 C5 120.000 3.000 -DW2 H4 C4 C5 120.000 3.000 -DW2 C4 C5 H5 120.000 3.000 -DW2 C4 C5 C6 120.000 3.000 -DW2 H5 C5 C6 120.000 3.000 -DW2 C5 C6 H6 120.000 3.000 -DW2 C5 C6 N21 120.000 3.000 -DW2 H6 C6 N21 120.000 3.000 -DW2 C3 C7 N21 120.000 3.000 -DW2 C3 C7 C22 120.000 3.000 -DW2 N21 C7 C22 120.000 3.000 -DW2 C7 N21 RU18 120.000 3.000 -DW2 C7 N21 C6 120.000 3.000 -DW2 RU18 N21 C6 120.000 3.000 -DW2 C7 C22 N19 120.000 3.000 -DW2 C7 C22 C29 120.000 3.000 -DW2 N19 C22 C29 108.000 3.000 -DW2 C22 N19 RU18 108.000 3.000 -DW2 C22 N19 C23 108.000 3.000 -DW2 RU18 N19 C23 108.000 3.000 -DW2 N19 RU18 C17 91.058 3.000 -DW2 N19 RU18 C10 92.299 3.000 -DW2 N19 RU18 C12 110.021 3.000 -DW2 N19 RU18 C13 148.338 3.000 -DW2 N19 RU18 C14 147.092 3.000 -DW2 N19 RU18 C16 109.092 3.000 -DW2 N19 RU18 N21 78.437 3.000 -DW2 C17 RU18 C10 132.210 3.000 -DW2 C12 RU18 C13 42.032 3.000 -DW2 C12 RU18 C14 64.121 3.000 -DW2 C13 RU18 C14 41.853 3.000 -DW2 C12 RU18 C16 64.084 3.000 -DW2 C13 RU18 C16 63.810 3.000 -DW2 C14 RU18 C16 41.816 3.000 -DW2 C12 RU18 N21 163.591 3.000 -DW2 C13 RU18 N21 132.299 3.000 -DW2 C14 RU18 N21 100.956 3.000 -DW2 C16 RU18 N21 100.130 3.000 -DW2 C17 RU18 C12 42.031 3.000 -DW2 C10 RU18 C12 96.928 3.000 -DW2 C17 RU18 C13 64.010 3.000 -DW2 C10 RU18 C13 91.149 3.000 -DW2 C17 RU18 C14 64.020 3.000 -DW2 C10 RU18 C14 120.190 3.000 -DW2 C17 RU18 C16 41.941 3.000 -DW2 C10 RU18 C16 154.956 3.000 -DW2 C17 RU18 N21 130.534 3.000 -DW2 C10 RU18 N21 96.733 3.000 -DW2 RU18 C17 H13 109.500 3.000 -DW2 RU18 C17 C16 69.153 3.000 -DW2 RU18 C17 C12 68.805 3.000 -DW2 H13 C17 C16 108.340 3.000 -DW2 H13 C17 C12 108.340 3.000 -DW2 C16 C17 C12 111.000 3.000 -DW2 C17 C16 H161 108.340 3.000 -DW2 C17 C16 C14 111.000 3.000 -DW2 C17 C16 RU18 68.906 3.000 -DW2 H161 C16 C14 108.340 3.000 -DW2 H161 C16 RU18 109.500 3.000 -DW2 C14 C16 RU18 69.396 3.000 -DW2 C16 C14 H141 108.340 3.000 -DW2 C16 C14 C13 111.000 3.000 -DW2 C16 C14 RU18 68.789 3.000 -DW2 H141 C14 C13 108.340 3.000 -DW2 H141 C14 RU18 109.500 3.000 -DW2 C13 C14 RU18 68.642 3.000 -DW2 C14 C13 H131 108.340 3.000 -DW2 C14 C13 RU18 69.505 3.000 -DW2 C14 C13 C12 111.000 3.000 -DW2 RU18 C13 C12 68.809 3.000 -DW2 H131 C13 RU18 109.500 3.000 -DW2 H131 C13 C12 108.340 3.000 -DW2 C17 C12 H121 108.340 3.000 -DW2 C17 C12 RU18 69.164 3.000 -DW2 C17 C12 C13 111.000 3.000 -DW2 RU18 C12 C13 69.159 3.000 -DW2 H121 C12 RU18 109.500 3.000 -DW2 H121 C12 C13 108.340 3.000 -DW2 RU18 C10 O11 180.000 3.000 -DW2 C1 N20 H20 126.000 3.000 -DW2 C1 N20 C31 108.000 3.000 -DW2 H20 N20 C31 126.000 3.000 -DW2 N20 C31 O8 108.000 3.000 -DW2 N20 C31 C30 108.000 3.000 -DW2 O8 C31 C30 108.000 3.000 -DW2 C31 C30 C29 108.000 3.000 -DW2 C31 C30 C2 108.000 3.000 -DW2 C29 C30 C2 120.000 3.000 -DW2 C30 C29 C28 120.000 3.000 -DW2 C30 C29 C22 120.000 3.000 -DW2 C28 C29 C22 120.000 3.000 -DW2 C29 C28 C23 120.000 3.000 -DW2 C29 C28 C27 120.000 3.000 -DW2 C23 C28 C27 120.000 3.000 -DW2 C28 C23 C24 120.000 3.000 -DW2 C28 C23 N19 108.000 3.000 -DW2 C24 C23 N19 132.000 3.000 -DW2 C23 C24 H24 120.000 3.000 -DW2 C23 C24 C25 120.000 3.000 -DW2 H24 C24 C25 120.000 3.000 -DW2 C24 C25 H25 120.000 3.000 -DW2 C24 C25 C26 120.000 3.000 -DW2 H25 C25 C26 120.000 3.000 -DW2 C25 C26 O15 120.000 3.000 -DW2 C25 C26 C27 120.000 3.000 -DW2 O15 C26 C27 120.000 3.000 -DW2 C26 O15 H15 109.470 3.000 -DW2 C26 C27 H27 120.000 3.000 -DW2 C26 C27 C28 120.000 3.000 -DW2 H27 C27 C28 120.000 3.000 +DW2 RU18 C10 O11 180.00 5.0 +DW2 RU18 N21 C6 121.4015 5.0 +DW2 RU18 N21 C7 121.4015 5.0 +DW2 RU18 N19 C23 127.0355 5.0 +DW2 RU18 N19 C22 127.0355 5.0 +DW2 C13 C12 C17 108.000 1.50 +DW2 C13 C12 H121 126.000 2.30 +DW2 C17 C12 H121 126.000 2.30 +DW2 C12 C13 C14 108.000 1.50 +DW2 C12 C13 H131 126.000 2.30 +DW2 C14 C13 H131 126.000 2.30 +DW2 C13 C14 C16 108.000 1.50 +DW2 C13 C14 H141 126.000 2.30 +DW2 C16 C14 H141 126.000 2.30 +DW2 C14 C16 C17 108.000 1.50 +DW2 C14 C16 H161 126.000 2.30 +DW2 C17 C16 H161 126.000 2.30 +DW2 C12 C17 C16 108.000 1.50 +DW2 C12 C17 H13 126.000 2.30 +DW2 C16 C17 H13 126.000 2.30 +DW2 C6 N21 C7 117.197 1.50 +DW2 N21 C6 C5 124.081 1.50 +DW2 N21 C6 H6 117.794 1.50 +DW2 C5 C6 H6 118.125 1.50 +DW2 C6 C5 C4 118.366 1.50 +DW2 C6 C5 H5 120.722 1.50 +DW2 C4 C5 H5 120.912 1.50 +DW2 C5 C4 C3 120.295 1.50 +DW2 C5 C4 H4 120.331 1.50 +DW2 C3 C4 H4 119.373 1.50 +DW2 C23 N19 C22 105.929 1.50 +DW2 N19 C23 C28 109.982 3.00 +DW2 N19 C23 C24 129.542 1.53 +DW2 C28 C23 C24 120.476 1.50 +DW2 C23 C28 C27 119.574 1.50 +DW2 C23 C28 C29 107.621 3.00 +DW2 C27 C28 C29 132.804 1.94 +DW2 C28 C27 C26 118.602 1.50 +DW2 C28 C27 H27 120.366 1.50 +DW2 C26 C27 H27 121.031 1.50 +DW2 C27 C26 C25 122.037 3.00 +DW2 C27 C26 O15 119.143 3.00 +DW2 C25 C26 O15 118.820 3.00 +DW2 C26 C25 C24 121.096 1.50 +DW2 C26 C25 H25 119.339 1.50 +DW2 C24 C25 H25 119.565 1.50 +DW2 C23 C24 C25 118.215 1.50 +DW2 C23 C24 H24 120.888 1.50 +DW2 C25 C24 H24 120.897 1.50 +DW2 C26 O15 H15 109.369 1.50 +DW2 C28 C29 C22 107.675 3.00 +DW2 C28 C29 C30 132.204 3.00 +DW2 C22 C29 C30 120.121 3.00 +DW2 N19 C22 C29 108.793 2.03 +DW2 N19 C22 C7 129.570 3.00 +DW2 C29 C22 C7 121.638 1.50 +DW2 N21 C7 C22 119.534 1.59 +DW2 N21 C7 C3 121.056 1.50 +DW2 C22 C7 C3 119.410 1.96 +DW2 C7 C3 C2 117.689 1.50 +DW2 C7 C3 C4 119.004 2.14 +DW2 C2 C3 C4 123.307 1.50 +DW2 C29 C30 C2 120.445 1.92 +DW2 C29 C30 C31 131.668 1.50 +DW2 C2 C30 C31 107.887 2.09 +DW2 C3 C2 C30 120.697 3.00 +DW2 C3 C2 C1 131.416 1.50 +DW2 C30 C2 C1 107.887 2.09 +DW2 C30 C31 O8 128.332 1.50 +DW2 C30 C31 N20 106.348 1.50 +DW2 O8 C31 N20 125.320 2.97 +DW2 C31 N20 C1 111.136 1.50 +DW2 C31 N20 H20 124.685 1.50 +DW2 C1 N20 H20 124.179 3.00 +DW2 C2 C1 N20 106.743 1.50 +DW2 C2 C1 O9 128.654 1.50 +DW2 N20 C1 O9 124.604 1.50 +DW2 C12 RU18 C16 62.8 1.6 +DW2 C12 RU18 C17 37.73 0.94 +DW2 C12 RU18 N21 153.71 5.59 +DW2 C12 RU18 N19 109.65 11.28 +DW2 C12 RU18 C10 106.13 8.75 +DW2 C12 RU18 C13 38.09 0.63 +DW2 C12 RU18 C14 63.49 1.22 +DW2 C16 RU18 C17 37.05 1.26 +DW2 C16 RU18 N21 100.06 8.09 +DW2 C16 RU18 N19 113.96 10.48 +DW2 C16 RU18 C10 150.37 6.25 +DW2 C16 RU18 C13 62.74 1.35 +DW2 C16 RU18 C14 37.47 1.16 +DW2 C17 RU18 N21 128.55 13.69 +DW2 C17 RU18 N19 95.41 3.18 +DW2 C17 RU18 C10 139.93 14.02 +DW2 C17 RU18 C13 62.93 1.22 +DW2 C17 RU18 C14 62.69 1.61 +DW2 N21 RU18 N19 83.06 7.42 +DW2 N21 RU18 C10 91.08 5.4 +DW2 N21 RU18 C13 130.24 13.93 +DW2 N21 RU18 C14 100.35 6.19 +DW2 N19 RU18 C10 90.46 5.7 +DW2 N19 RU18 C13 143.95 9.53 +DW2 N19 RU18 C14 148.86 12.25 +DW2 C10 RU18 C13 96.35 6.59 +DW2 C10 RU18 C14 119.19 13.51 +DW2 C13 RU18 C14 37.88 0.78 loop_ _chem_comp_tor.comp_id @@ -328,91 +363,163 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DW2 CONST_1 O9 C1 C2 C3 0.000 0.000 0 -DW2 CONST_2 C1 C2 C3 C7 179.454 0.000 0 -DW2 CONST_3 C2 C3 C4 C5 180.000 0.000 0 -DW2 CONST_4 C3 C4 C5 C6 0.000 0.000 0 -DW2 CONST_5 C4 C5 C6 N21 0.000 0.000 0 -DW2 CONST_6 C2 C3 C7 C22 0.350 0.000 0 -DW2 CONST_7 C3 C7 N21 RU18 180.000 0.000 0 -DW2 CONST_8 C7 N21 C6 C5 0.000 0.000 0 -DW2 CONST_9 C3 C7 C22 N19 179.903 0.000 0 -DW2 CONST_10 C7 C22 N19 RU18 0.000 0.000 0 -DW2 CONST_11 C22 N19 C23 C28 0.000 0.000 0 -DW2 var_1 C22 N19 RU18 C10 -99.166 20.000 1 -DW2 var_2 N19 RU18 C12 C17 -64.597 20.000 1 -DW2 var_3 N19 RU18 C13 C14 -121.614 20.000 1 -DW2 var_4 N19 RU18 C14 C16 6.894 20.000 1 -DW2 var_5 N19 RU18 C16 C17 65.952 20.000 1 -DW2 CONST_12 N19 RU18 N21 C7 3.058 0.000 0 -DW2 var_6 N19 RU18 C17 C12 121.911 20.000 1 -DW2 var_7 RU18 C17 C16 C14 -61.713 20.000 3 -DW2 var_8 C17 C16 C14 C13 0.316 20.000 3 -DW2 var_9 C16 C14 C13 RU18 61.145 20.000 3 -DW2 var_10 C17 C12 C13 C14 -0.117 20.000 3 -DW2 var_11 N19 RU18 C10 O11 -83.657 20.000 1 -DW2 CONST_13 O9 C1 N20 C31 180.000 0.000 0 -DW2 CONST_14 C1 N20 C31 C30 0.000 0.000 0 -DW2 CONST_15 N20 C31 C30 C29 180.000 0.000 0 -DW2 CONST_16 C31 C30 C2 C1 0.000 0.000 0 -DW2 CONST_17 C31 C30 C29 C28 0.000 0.000 0 -DW2 CONST_18 C30 C29 C22 C7 0.000 0.000 0 -DW2 CONST_19 C30 C29 C28 C23 180.000 0.000 0 -DW2 CONST_20 C29 C28 C27 C26 180.000 0.000 0 -DW2 CONST_21 C29 C28 C23 C24 180.000 0.000 0 -DW2 CONST_22 C28 C23 C24 C25 0.000 0.000 0 -DW2 CONST_23 C23 C24 C25 C26 0.000 0.000 0 -DW2 CONST_24 C24 C25 C26 C27 0.000 0.000 0 -DW2 var_12 C25 C26 O15 H15 171.755 20.000 1 -DW2 CONST_25 C25 C26 C27 C28 0.000 0.000 0 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -DW2 chir_01 C12 RU18 C13 C17 negativ -DW2 chir_02 C13 RU18 C12 C14 positiv -DW2 chir_03 C14 RU18 C13 C16 positiv -DW2 chir_04 C16 RU18 C14 C17 positiv -DW2 chir_05 C17 RU18 C12 C16 negativ +DW2 const_0 C7 C3 C4 C5 0.000 0.0 1 +DW2 const_1 C28 C23 N19 C22 0.000 0.0 1 +DW2 const_2 C29 C22 N19 C23 0.000 0.0 1 +DW2 const_3 N19 C23 C28 C27 180.000 0.0 1 +DW2 const_4 N19 C23 C24 C25 180.000 0.0 1 +DW2 const_5 C26 C27 C28 C23 0.000 0.0 1 +DW2 const_6 C23 C28 C29 C22 0.000 0.0 1 +DW2 const_7 O15 C26 C27 C28 180.000 0.0 1 +DW2 const_8 C24 C25 C26 O15 180.000 0.0 1 +DW2 sp2_sp2_1 C27 C26 O15 H15 180.000 5.0 2 +DW2 const_9 C23 C24 C25 C26 0.000 0.0 1 +DW2 const_10 N19 C22 C29 C28 0.000 0.0 1 +DW2 const_11 C28 C29 C30 C2 180.000 0.0 1 +DW2 const_12 N19 C22 C7 N21 0.000 0.0 1 +DW2 const_13 C2 C3 C7 N21 180.000 0.0 1 +DW2 const_14 C30 C2 C3 C7 0.000 0.0 1 +DW2 const_15 C3 C2 C30 C29 0.000 0.0 1 +DW2 sp2_sp2_2 C29 C30 C31 O8 0.000 5.0 1 +DW2 sp2_sp2_3 O9 C1 C2 C3 0.000 5.0 1 +DW2 sp2_sp2_4 O8 C31 N20 C1 180.000 5.0 1 +DW2 sp2_sp2_5 O9 C1 N20 C31 180.000 5.0 1 +DW2 const_16 C17 C12 C13 C14 0.000 0.0 1 +DW2 const_17 C13 C12 C17 C16 0.000 0.0 1 +DW2 const_18 C12 C13 C14 C16 0.000 0.0 1 +DW2 const_19 C13 C14 C16 C17 0.000 0.0 1 +DW2 const_20 C14 C16 C17 C12 0.000 0.0 1 +DW2 const_21 C22 C7 N21 C6 180.000 0.0 1 +DW2 const_22 C5 C6 N21 C7 0.000 0.0 1 +DW2 const_23 C4 C5 C6 N21 0.000 0.0 1 +DW2 const_24 C3 C4 C5 C6 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DW2 plan-1 N21 0.020 -DW2 plan-1 RU18 0.020 -DW2 plan-1 C6 0.020 -DW2 plan-1 C7 0.020 -DW2 plan-1 C5 0.020 -DW2 plan-1 C4 0.020 -DW2 plan-1 H6 0.020 -DW2 plan-1 H5 0.020 -DW2 plan-1 C3 0.020 -DW2 plan-1 H4 0.020 -DW2 plan-1 C29 0.020 -DW2 plan-1 C28 0.020 -DW2 plan-1 C22 0.020 -DW2 plan-1 C30 0.020 -DW2 plan-1 N19 0.020 -DW2 plan-1 C2 0.020 -DW2 plan-1 C31 0.020 -DW2 plan-1 N20 0.020 -DW2 plan-1 C1 0.020 -DW2 plan-1 O8 0.020 -DW2 plan-1 H20 0.020 -DW2 plan-1 O9 0.020 -DW2 plan-1 C23 0.020 -DW2 plan-1 C27 0.020 -DW2 plan-1 C26 0.020 -DW2 plan-1 C25 0.020 -DW2 plan-1 C24 0.020 -DW2 plan-1 H27 0.020 -DW2 plan-1 O15 0.020 -DW2 plan-1 H25 0.020 -DW2 plan-1 H24 0.020 +DW2 plan-9 RU18 0.060 +DW2 plan-9 N21 0.060 +DW2 plan-9 C6 0.060 +DW2 plan-9 C7 0.060 +DW2 plan-10 RU18 0.060 +DW2 plan-10 N19 0.060 +DW2 plan-10 C23 0.060 +DW2 plan-10 C22 0.060 +DW2 plan-1 C2 0.020 +DW2 plan-1 C22 0.020 +DW2 plan-1 C3 0.020 +DW2 plan-1 C4 0.020 +DW2 plan-1 C5 0.020 +DW2 plan-1 C6 0.020 +DW2 plan-1 C7 0.020 +DW2 plan-1 H4 0.020 +DW2 plan-1 H5 0.020 +DW2 plan-1 H6 0.020 +DW2 plan-1 N21 0.020 +DW2 plan-2 C22 0.020 +DW2 plan-2 C23 0.020 +DW2 plan-2 C24 0.020 +DW2 plan-2 C27 0.020 +DW2 plan-2 C28 0.020 +DW2 plan-2 C29 0.020 +DW2 plan-2 C30 0.020 +DW2 plan-2 C7 0.020 +DW2 plan-2 N19 0.020 +DW2 plan-3 C23 0.020 +DW2 plan-3 C24 0.020 +DW2 plan-3 C25 0.020 +DW2 plan-3 C26 0.020 +DW2 plan-3 C27 0.020 +DW2 plan-3 C28 0.020 +DW2 plan-3 C29 0.020 +DW2 plan-3 H24 0.020 +DW2 plan-3 H25 0.020 +DW2 plan-3 H27 0.020 +DW2 plan-3 N19 0.020 +DW2 plan-3 O15 0.020 +DW2 plan-4 C1 0.020 +DW2 plan-4 C2 0.020 +DW2 plan-4 C22 0.020 +DW2 plan-4 C28 0.020 +DW2 plan-4 C29 0.020 +DW2 plan-4 C3 0.020 +DW2 plan-4 C30 0.020 +DW2 plan-4 C31 0.020 +DW2 plan-4 C4 0.020 +DW2 plan-4 C7 0.020 +DW2 plan-4 N19 0.020 +DW2 plan-4 N21 0.020 +DW2 plan-5 C12 0.020 +DW2 plan-5 C13 0.020 +DW2 plan-5 C14 0.020 +DW2 plan-5 C16 0.020 +DW2 plan-5 C17 0.020 +DW2 plan-5 H121 0.020 +DW2 plan-5 H13 0.020 +DW2 plan-5 H131 0.020 +DW2 plan-5 H141 0.020 +DW2 plan-5 H161 0.020 +DW2 plan-6 C30 0.020 +DW2 plan-6 C31 0.020 +DW2 plan-6 N20 0.020 +DW2 plan-6 O8 0.020 +DW2 plan-7 C1 0.020 +DW2 plan-7 C31 0.020 +DW2 plan-7 H20 0.020 +DW2 plan-7 N20 0.020 +DW2 plan-8 C1 0.020 +DW2 plan-8 C2 0.020 +DW2 plan-8 N20 0.020 +DW2 plan-8 O9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DW2 ring-1 N21 YES +DW2 ring-1 C6 YES +DW2 ring-1 C5 YES +DW2 ring-1 C4 YES +DW2 ring-1 C7 YES +DW2 ring-1 C3 YES +DW2 ring-2 N19 YES +DW2 ring-2 C23 YES +DW2 ring-2 C28 YES +DW2 ring-2 C29 YES +DW2 ring-2 C22 YES +DW2 ring-3 C23 YES +DW2 ring-3 C28 YES +DW2 ring-3 C27 YES +DW2 ring-3 C26 YES +DW2 ring-3 C25 YES +DW2 ring-3 C24 YES +DW2 ring-4 C29 YES +DW2 ring-4 C22 YES +DW2 ring-4 C7 YES +DW2 ring-4 C3 YES +DW2 ring-4 C30 YES +DW2 ring-4 C2 YES +DW2 ring-5 C30 NO +DW2 ring-5 C2 NO +DW2 ring-5 C31 NO +DW2 ring-5 N20 NO +DW2 ring-5 C1 NO +DW2 ring-6 C12 YES +DW2 ring-6 C13 YES +DW2 ring-6 C14 YES +DW2 ring-6 C16 YES +DW2 ring-6 C17 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DW2 acedrg 311 'dictionary generator' +DW2 'acedrg_database' 12 'data source' +DW2 rdkit 2019.09.1 'Chemoinformatics tool' +DW2 servalcat 0.4.93 'optimization tool' +DW2 metalCoord 0.1.63 'metal coordination analysis' diff --git a/d/DW5.cif b/d/DW5.cif new file mode 100644 index 000000000..00183706f --- /dev/null +++ b/d/DW5.cif @@ -0,0 +1,332 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +DW5 DW5 "five-coordinate platinum(II) compound" NON-POLYMER 34 19 . + +data_comp_DW5 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +DW5 PT PT PT PT 7.00 45.727 13.621 64.923 +DW5 C11 C11 C CH3 -1 46.850 14.845 63.920 +DW5 C12 C12 C C -3 46.990 12.170 64.665 +DW5 C7 C7 C CR16 0 42.032 16.708 64.975 +DW5 C6A C6A C CR66 0 43.016 16.661 65.973 +DW5 C6 C6 C CR16 0 43.002 17.506 67.125 +DW5 C5 C5 C CR16 0 43.964 17.425 68.055 +DW5 C4A C4A C CR66 0 45.041 16.491 67.930 +DW5 C4 C4 C CR16 0 46.062 16.380 68.879 +DW5 C3 C3 C CR16 0 47.056 15.472 68.700 +DW5 C2 C2 C CR6 0 47.062 14.638 67.555 +DW5 N1 N1 N NRD6 1 46.103 14.712 66.626 +DW5 C1A C1A C CR66 0 45.103 15.630 66.806 +DW5 C10 C10 C CR66 0 44.061 15.722 65.807 +DW5 N10 N10 N NRD6 1 44.131 14.892 64.739 +DW5 C9 C9 C CR6 0 43.185 14.958 63.804 +DW5 C8 C8 C CR16 0 42.109 15.871 63.905 +DW5 C2A C2A C CH3 0 48.166 13.639 67.361 +DW5 C9A C9A C CH3 0 43.297 14.020 62.635 +DW5 C13 C13 C C -3 46.316 11.923 63.394 +DW5 H1 H1 H H 0 46.310 15.516 63.529 +DW5 H2 H2 H H 0 47.308 14.374 63.241 +DW5 H3 H3 H H 0 47.476 15.246 64.504 +DW5 H6 H6 H H 0 41.315 17.322 65.047 +DW5 H7 H7 H H 0 42.304 18.130 67.230 +DW5 H8 H8 H H 0 43.935 17.993 68.806 +DW5 H9 H9 H H 0 46.058 16.937 69.645 +DW5 H10 H10 H H 0 47.747 15.395 69.338 +DW5 H11 H11 H H 0 41.452 15.898 63.230 +DW5 H12 H12 H H 0 48.854 13.761 68.034 +DW5 H13 H13 H H 0 48.567 13.762 66.488 +DW5 H14 H14 H H 0 47.810 12.740 67.428 +DW5 H15 H15 H H 0 44.231 13.863 62.428 +DW5 H16 H16 H H 0 42.863 14.405 61.858 +DW5 H17 H17 H H 0 42.873 13.176 62.852 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DW5 C11 C(H)3 +DW5 C12 C(C) +DW5 C7 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +DW5 C6A C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +DW5 C6 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +DW5 C5 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +DW5 C4A C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +DW5 C4 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +DW5 C3 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C)(H){2|C<3>} +DW5 C2 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CH3){1|H<1>,2|C<3>} +DW5 N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]C){1|H<1>,1|N<2>,3|C<3>} +DW5 C1A C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){1|C<4>,2|H<1>,4|C<3>} +DW5 C10 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){1|C<4>,2|H<1>,4|C<3>} +DW5 N10 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]C){1|H<1>,1|N<2>,3|C<3>} +DW5 C9 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CH3){1|H<1>,2|C<3>} +DW5 C8 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C)(H){2|C<3>} +DW5 C2A C(C[6a]C[6a]N[6a])(H)3 +DW5 C9A C(C[6a]C[6a]N[6a])(H)3 +DW5 C13 C(C) +DW5 H1 H(CHH) +DW5 H2 H(CHH) +DW5 H3 H(CHH) +DW5 H6 H(C[6a]C[6a,6a]C[6a]) +DW5 H7 H(C[6a]C[6a,6a]C[6a]) +DW5 H8 H(C[6a]C[6a,6a]C[6a]) +DW5 H9 H(C[6a]C[6a,6a]C[6a]) +DW5 H10 H(C[6a]C[6a]2) +DW5 H11 H(C[6a]C[6a]2) +DW5 H12 H(CC[6a]HH) +DW5 H13 H(CC[6a]HH) +DW5 H14 H(CC[6a]HH) +DW5 H15 H(CC[6a]HH) +DW5 H16 H(CC[6a]HH) +DW5 H17 H(CC[6a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +DW5 C12 PT SINGLE n 1.94 0.01 1.94 0.01 +DW5 C11 PT SINGLE n 1.94 0.01 1.94 0.01 +DW5 N10 PT SINGLE n 2.05 0.01 2.05 0.01 +DW5 PT N1 SINGLE n 2.05 0.01 2.05 0.01 +DW5 C13 PT SINGLE n 2.360 0.04 2.360 0.04 +DW5 C9 C9A SINGLE n 1.500 0.0135 1.500 0.0135 +DW5 C12 C13 SINGLE n 1.460 0.0200 1.460 0.0200 +DW5 C9 C8 SINGLE y 1.413 0.0132 1.413 0.0132 +DW5 N10 C9 DOUBLE y 1.331 0.0100 1.331 0.0100 +DW5 C7 C8 DOUBLE y 1.360 0.0100 1.360 0.0100 +DW5 C10 N10 SINGLE y 1.361 0.0143 1.361 0.0143 +DW5 C7 C6A SINGLE y 1.403 0.0144 1.403 0.0144 +DW5 C6A C10 DOUBLE y 1.417 0.0164 1.417 0.0164 +DW5 C1A C10 SINGLE y 1.447 0.0120 1.447 0.0120 +DW5 C6A C6 SINGLE y 1.430 0.0157 1.430 0.0157 +DW5 N1 C1A DOUBLE y 1.361 0.0143 1.361 0.0143 +DW5 C2 N1 SINGLE y 1.331 0.0100 1.331 0.0100 +DW5 C4A C1A SINGLE y 1.417 0.0164 1.417 0.0164 +DW5 C6 C5 DOUBLE y 1.341 0.0158 1.341 0.0158 +DW5 C2 C2A SINGLE n 1.500 0.0135 1.500 0.0135 +DW5 C3 C2 DOUBLE y 1.413 0.0132 1.413 0.0132 +DW5 C5 C4A SINGLE y 1.430 0.0157 1.430 0.0157 +DW5 C4A C4 DOUBLE y 1.403 0.0144 1.403 0.0144 +DW5 C4 C3 SINGLE y 1.360 0.0100 1.360 0.0100 +DW5 C11 H1 SINGLE n 1.092 0.0100 0.945 0.0129 +DW5 C11 H2 SINGLE n 1.092 0.0100 0.945 0.0129 +DW5 C11 H3 SINGLE n 1.092 0.0100 0.945 0.0129 +DW5 C7 H6 SINGLE n 1.085 0.0150 0.947 0.0200 +DW5 C6 H7 SINGLE n 1.085 0.0150 0.942 0.0181 +DW5 C5 H8 SINGLE n 1.085 0.0150 0.942 0.0181 +DW5 C4 H9 SINGLE n 1.085 0.0150 0.947 0.0200 +DW5 C3 H10 SINGLE n 1.085 0.0150 0.943 0.0169 +DW5 C8 H11 SINGLE n 1.085 0.0150 0.943 0.0169 +DW5 C2A H12 SINGLE n 1.092 0.0100 0.969 0.0191 +DW5 C2A H13 SINGLE n 1.092 0.0100 0.969 0.0191 +DW5 C2A H14 SINGLE n 1.092 0.0100 0.969 0.0191 +DW5 C9A H15 SINGLE n 1.092 0.0100 0.969 0.0191 +DW5 C9A H16 SINGLE n 1.092 0.0100 0.969 0.0191 +DW5 C9A H17 SINGLE n 1.092 0.0100 0.969 0.0191 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +DW5 PT C11 H1 109.47 5.0 +DW5 PT C11 H2 109.47 5.0 +DW5 PT C11 H3 109.47 5.0 +DW5 PT N10 C9 120.5895 5.0 +DW5 PT N10 C10 120.5895 5.0 +DW5 PT N1 C1A 120.5895 5.0 +DW5 PT N1 C2 120.5895 5.0 +DW5 H1 C11 H2 109.471 3.00 +DW5 H1 C11 H3 109.471 3.00 +DW5 H2 C11 H3 109.471 3.00 +DW5 C8 C7 C6A 120.030 1.50 +DW5 C8 C7 H6 120.126 1.50 +DW5 C6A C7 H6 119.844 1.50 +DW5 C7 C6A C10 117.340 1.50 +DW5 C7 C6A C6 122.995 1.50 +DW5 C10 C6A C6 119.665 1.50 +DW5 C6A C6 C5 121.167 1.50 +DW5 C6A C6 H7 119.198 1.50 +DW5 C5 C6 H7 119.635 1.50 +DW5 C6 C5 C4A 121.167 1.50 +DW5 C6 C5 H8 119.635 1.50 +DW5 C4A C5 H8 119.198 1.50 +DW5 C1A C4A C5 119.665 1.50 +DW5 C1A C4A C4 117.340 1.50 +DW5 C5 C4A C4 122.995 1.50 +DW5 C4A C4 C3 120.030 1.50 +DW5 C4A C4 H9 119.844 1.50 +DW5 C3 C4 H9 120.126 1.50 +DW5 C2 C3 C4 119.769 1.50 +DW5 C2 C3 H10 119.839 1.50 +DW5 C4 C3 H10 120.391 1.50 +DW5 N1 C2 C2A 117.358 1.50 +DW5 N1 C2 C3 121.659 1.50 +DW5 C2A C2 C3 120.983 1.50 +DW5 C1A N1 C2 118.821 1.50 +DW5 C10 C1A N1 118.453 1.50 +DW5 C10 C1A C4A 119.168 1.50 +DW5 N1 C1A C4A 122.380 1.50 +DW5 N10 C10 C6A 122.380 1.50 +DW5 N10 C10 C1A 118.453 1.50 +DW5 C6A C10 C1A 119.168 1.50 +DW5 C9 N10 C10 118.821 1.50 +DW5 C9A C9 C8 120.983 1.50 +DW5 C9A C9 N10 117.358 1.50 +DW5 C8 C9 N10 121.659 1.50 +DW5 C9 C8 C7 119.769 1.50 +DW5 C9 C8 H11 119.839 1.50 +DW5 C7 C8 H11 120.391 1.50 +DW5 C2 C2A H12 109.746 1.51 +DW5 C2 C2A H13 109.746 1.51 +DW5 C2 C2A H14 109.746 1.51 +DW5 H12 C2A H13 109.327 3.00 +DW5 H12 C2A H14 109.327 3.00 +DW5 H13 C2A H14 109.327 3.00 +DW5 C9 C9A H15 109.746 1.51 +DW5 C9 C9A H16 109.746 1.51 +DW5 C9 C9A H17 109.746 1.51 +DW5 H15 C9A H16 109.327 3.00 +DW5 H15 C9A H17 109.327 3.00 +DW5 H16 C9A H17 109.327 3.00 +DW5 C11 PT C12 90.0 5.0 +DW5 C11 PT N1 90.0 5.0 +DW5 C11 PT N10 90.0 5.0 +DW5 C12 PT N1 90.0 5.0 +DW5 C12 PT N10 180.0 5.0 +DW5 N1 PT N10 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +DW5 const_0 C10 C1A N1 C2 180.000 0.0 1 +DW5 const_1 N10 C10 C1A N1 0.000 0.0 1 +DW5 const_2 C6A C10 N10 C9 0.000 0.0 1 +DW5 const_3 C9A C9 N10 C10 180.000 0.0 1 +DW5 const_4 C7 C8 C9 C9A 180.000 0.0 1 +DW5 sp2_sp3_1 C8 C9 C9A H15 150.000 20.0 6 +DW5 const_5 C6A C7 C8 C9 0.000 0.0 1 +DW5 const_6 C10 C6A C7 C8 0.000 0.0 1 +DW5 const_7 N10 C10 C6A C7 0.000 0.0 1 +DW5 const_8 C5 C6 C6A C7 180.000 0.0 1 +DW5 const_9 C4A C5 C6 C6A 0.000 0.0 1 +DW5 const_10 C1A C4A C5 C6 0.000 0.0 1 +DW5 const_11 C10 C1A C4A C5 0.000 0.0 1 +DW5 const_12 C3 C4 C4A C1A 0.000 0.0 1 +DW5 const_13 C2 C3 C4 C4A 0.000 0.0 1 +DW5 const_14 C2A C2 C3 C4 180.000 0.0 1 +DW5 const_15 C2A C2 N1 C1A 180.000 0.0 1 +DW5 sp2_sp3_2 N1 C2 C2A H12 150.000 20.0 6 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +DW5 plan-4 PT 0.060 +DW5 plan-4 N10 0.060 +DW5 plan-4 C9 0.060 +DW5 plan-4 C10 0.060 +DW5 plan-5 PT 0.060 +DW5 plan-5 N1 0.060 +DW5 plan-5 C1A 0.060 +DW5 plan-5 C2 0.060 +DW5 plan-1 C10 0.020 +DW5 plan-1 C1A 0.020 +DW5 plan-1 C2 0.020 +DW5 plan-1 C2A 0.020 +DW5 plan-1 C3 0.020 +DW5 plan-1 C4 0.020 +DW5 plan-1 C4A 0.020 +DW5 plan-1 C5 0.020 +DW5 plan-1 H10 0.020 +DW5 plan-1 H9 0.020 +DW5 plan-1 N1 0.020 +DW5 plan-2 C10 0.020 +DW5 plan-2 C1A 0.020 +DW5 plan-2 C4 0.020 +DW5 plan-2 C4A 0.020 +DW5 plan-2 C5 0.020 +DW5 plan-2 C6 0.020 +DW5 plan-2 C6A 0.020 +DW5 plan-2 C7 0.020 +DW5 plan-2 H7 0.020 +DW5 plan-2 H8 0.020 +DW5 plan-2 N1 0.020 +DW5 plan-2 N10 0.020 +DW5 plan-3 C10 0.020 +DW5 plan-3 C1A 0.020 +DW5 plan-3 C6 0.020 +DW5 plan-3 C6A 0.020 +DW5 plan-3 C7 0.020 +DW5 plan-3 C8 0.020 +DW5 plan-3 C9 0.020 +DW5 plan-3 C9A 0.020 +DW5 plan-3 H11 0.020 +DW5 plan-3 H6 0.020 +DW5 plan-3 N10 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DW5 ring-1 C4A YES +DW5 ring-1 C4 YES +DW5 ring-1 C3 YES +DW5 ring-1 C2 YES +DW5 ring-1 N1 YES +DW5 ring-1 C1A YES +DW5 ring-2 C6A YES +DW5 ring-2 C6 YES +DW5 ring-2 C5 YES +DW5 ring-2 C4A YES +DW5 ring-2 C1A YES +DW5 ring-2 C10 YES +DW5 ring-3 C7 YES +DW5 ring-3 C6A YES +DW5 ring-3 C10 YES +DW5 ring-3 N10 YES +DW5 ring-3 C9 YES +DW5 ring-3 C8 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DW5 acedrg 311 'dictionary generator' +DW5 'acedrg_database' 12 'data source' +DW5 rdkit 2019.09.1 'Chemoinformatics tool' +DW5 servalcat 0.4.93 'optimization tool' +DW5 metalCoord 0.1.63 'metal coordination analysis' diff --git a/d/DWC.cif b/d/DWC.cif index 4831112b2..b2df879cc 100644 --- a/d/DWC.cif +++ b/d/DWC.cif @@ -7,58 +7,63 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DWC DWC 'PYRIDOCARBAZOLE CYCLOPENTADIENYL OS(' NON-POLYMER 40 31 . +DWC DWC "PYRIDOCARBAZOLE CYCLOPENTADIENYL OS(CO) COMPLEX" NON-POLYMER 43 30 . data_comp_DWC loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DWC O8 O O 0.000 18.639 -37.550 2.679 -DWC C31 C CR5 0.000 19.232 -38.135 1.781 -DWC N20 N NR15 0.000 20.115 -39.153 2.031 -DWC HN20 H H 0.000 20.367 -39.529 2.967 -DWC C1 C CR5 0.000 20.612 -39.592 0.816 -DWC O9 O O 0.000 21.431 -40.526 0.720 -DWC C30 C CR56 0.000 19.172 -37.914 0.402 -DWC C2 C CR56 0.000 20.061 -38.848 -0.214 -DWC C29 C CR56 0.000 18.446 -37.006 -0.417 -DWC C22 C CR56 0.000 18.649 -37.145 -1.784 -DWC C7 C CR66 0.000 19.504 -38.047 -2.409 -DWC C3 C CR66 0.000 20.231 -38.935 -1.628 -DWC C28 C CR56 0.000 17.527 -35.968 -0.291 -DWC C27 C CR16 0.000 16.897 -35.365 0.812 -DWC H27 H H 0.000 17.103 -35.710 1.818 -DWC C26 C CR6 0.000 15.988 -34.299 0.589 -DWC O15 O OH1 0.000 15.362 -33.685 1.644 -DWC HO15 H H 0.000 15.998 -33.540 2.359 -DWC C25 C CR16 0.000 15.704 -33.894 -0.738 -DWC H25 H H 0.000 15.022 -33.070 -0.905 -DWC C24 C CR16 0.000 16.282 -34.531 -1.835 -DWC H24 H H 0.000 16.013 -34.244 -2.844 -DWC C23 C CR56 0.000 17.214 -35.545 -1.610 -DWC N19 N NR5 0.000 17.939 -36.271 -2.545 -DWC OS OS OS 0.000 18.233 -36.554 -4.619 -DWC C10 C CSP 0.000 19.500 -35.179 -4.711 -DWC O11 O O 1.000 20.260 -34.371 -4.788 -DWC C12 C CH1 0.000 16.641 -35.570 -5.768 -DWC H12 H H 0.000 16.378 -34.504 -5.726 -DWC C13 C C 0.000 17.573 -36.175 -6.677 -DWC C14 C C 0.000 17.577 -37.591 -6.456 -DWC C16 C C 0.000 16.639 -37.866 -5.401 -DWC C17 C C 0.000 16.057 -36.612 -4.980 -DWC N21 N NR6 1.000 19.551 -37.958 -3.803 -DWC C6 C CR16 0.000 20.335 -38.834 -4.470 -DWC H6 H H 0.000 20.360 -38.823 -5.553 -DWC C5 C CR16 0.000 21.120 -39.762 -3.756 -DWC H5 H H 0.000 21.773 -40.438 -4.294 -DWC C4 C CR16 0.000 21.064 -39.820 -2.345 -DWC H4 H H 0.000 21.663 -40.547 -1.811 +DWC OS OS OS OS 3.00 18.059 -36.587 -4.690 +DWC O9 O9 O O 0 21.560 -40.455 0.832 +DWC C1 C1 C CR5 0 20.735 -39.558 0.874 +DWC C2 C2 C CR56 0 20.082 -38.833 -0.248 +DWC C3 C3 C CR66 0 20.214 -38.957 -1.670 +DWC C4 C4 C CR16 0 21.064 -39.872 -2.323 +DWC C5 C5 C CR16 0 21.108 -39.901 -3.693 +DWC C6 C6 C CR16 0 20.292 -39.004 -4.400 +DWC C7 C7 C CR66 0 19.439 -38.102 -2.466 +DWC N21 N21 N NRD6 1 19.480 -38.129 -3.824 +DWC C22 C22 C CR56 0 18.571 -37.167 -1.857 +DWC N19 N19 N NRD5 -1 17.783 -36.299 -2.557 +DWC C17 C17 C CR15 0 16.296 -36.383 -4.972 +DWC C16 C16 C CR15 0 16.779 -37.660 -5.356 +DWC C14 C14 C CR15 0 17.866 -37.467 -6.246 +DWC C13 C13 C CR15 0 18.055 -36.072 -6.411 +DWC C12 C12 C CR15 -1 17.084 -35.402 -5.624 +DWC C10 C10 C C -1 19.754 -35.390 -4.191 +DWC O11 O11 O O 1 20.723 -34.706 -3.907 +DWC N20 N20 N NR15 0 20.229 -39.022 2.047 +DWC C31 C31 C CR5 0 19.310 -38.020 1.799 +DWC O8 O8 O O 0 18.727 -37.397 2.670 +DWC C30 C30 C CR56 0 19.203 -37.883 0.321 +DWC C29 C29 C CR56 0 18.436 -37.038 -0.494 +DWC C28 C28 C CR56 0 17.463 -35.983 -0.305 +DWC C23 C23 C CR56 0 17.081 -35.549 -1.600 +DWC C24 C24 C CR16 0 16.150 -34.535 -1.773 +DWC C25 C25 C CR16 0 15.603 -33.954 -0.654 +DWC C26 C26 C CR6 0 15.969 -34.371 0.632 +DWC O15 O15 O OH1 0 15.361 -33.724 1.678 +DWC C27 C27 C CR16 0 16.895 -35.381 0.816 +DWC H4 H4 H H 0 21.597 -40.459 -1.816 +DWC H5 H5 H H 0 21.668 -40.504 -4.149 +DWC H6 H6 H H 0 20.322 -39.023 -5.341 +DWC H17 H17 H H 0 15.578 -36.217 -4.387 +DWC H16 H16 H H 0 16.438 -38.489 -5.071 +DWC H14 H14 H H 0 18.373 -38.146 -6.655 +DWC H13 H13 H H 0 18.709 -35.663 -6.949 +DWC H12 H12 H H 0 16.982 -34.470 -5.548 +DWC HN20 HN20 H H 0 20.468 -39.293 2.851 +DWC H24 H24 H H 0 15.901 -34.251 -2.635 +DWC H25 H25 H H 0 14.967 -33.262 -0.752 +DWC HO15 HO15 H H 0 15.639 -34.037 2.429 +DWC H27 H27 H H 0 17.139 -35.657 1.675 loop_ _chem_comp_tree.comp_id @@ -66,117 +71,170 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -DWC O8 n/a C31 START -DWC C31 O8 C30 . -DWC N20 C31 C1 . -DWC HN20 N20 . . -DWC C1 N20 O9 . -DWC O9 C1 . . -DWC C30 C31 C29 . -DWC C2 C30 . . -DWC C29 C30 C28 . -DWC C22 C29 C7 . -DWC C7 C22 C3 . -DWC C3 C7 . . -DWC C28 C29 C27 . -DWC C27 C28 C26 . -DWC H27 C27 . . -DWC C26 C27 C25 . -DWC O15 C26 HO15 . -DWC HO15 O15 . . -DWC C25 C26 C24 . -DWC H25 C25 . . -DWC C24 C25 C23 . -DWC H24 C24 . . -DWC C23 C24 N19 . -DWC N19 C23 OS . -DWC OS N19 N21 . -DWC C10 OS O11 . -DWC O11 C10 . . -DWC C12 OS C17 . -DWC H12 C12 . . -DWC C13 C12 C14 . -DWC C14 C13 C16 . -DWC C16 C14 . . -DWC C17 C12 . . -DWC N21 OS C6 . -DWC C6 N21 C5 . -DWC H6 C6 . . -DWC C5 C6 C4 . -DWC H5 C5 . . -DWC C4 C5 H4 . -DWC H4 C4 . END -DWC C1 C2 . ADD -DWC C2 C3 . ADD -DWC C3 C4 . ADD -DWC C7 N21 . ADD -DWC C22 N19 . ADD -DWC OS C17 . ADD -DWC OS C16 . ADD -DWC OS C14 . ADD -DWC OS C13 . ADD -DWC C17 C16 . ADD -DWC C28 C23 . ADD +DWC O8 n/a C31 START +DWC C31 O8 C30 . +DWC N20 C31 C1 . +DWC HN20 N20 . . +DWC C1 N20 O9 . +DWC O9 C1 . . +DWC C30 C31 C29 . +DWC C2 C30 . . +DWC C29 C30 C28 . +DWC C22 C29 C7 . +DWC C7 C22 C3 . +DWC C3 C7 . . +DWC C28 C29 C27 . +DWC C27 C28 C26 . +DWC H27 C27 . . +DWC C26 C27 C25 . +DWC O15 C26 HO15 . +DWC HO15 O15 . . +DWC C25 C26 C24 . +DWC H25 C25 . . +DWC C24 C25 C23 . +DWC H24 C24 . . +DWC C23 C24 N19 . +DWC N19 C23 OS . +DWC OS N19 N21 . +DWC C10 OS O11 . +DWC O11 C10 . . +DWC C12 OS C17 . +DWC H12 C12 . . +DWC C13 C12 C14 . +DWC C14 C13 C16 . +DWC C16 C14 . . +DWC C17 C12 . . +DWC N21 OS C6 . +DWC C6 N21 C5 . +DWC H6 C6 . . +DWC C5 C6 C4 . +DWC H5 C5 . . +DWC C4 C5 H4 . +DWC H4 C4 . END +DWC C1 C2 . ADD +DWC C2 C3 . ADD +DWC C3 C4 . ADD +DWC C7 N21 . ADD +DWC C22 N19 . ADD +DWC OS C17 . ADD +DWC OS C16 . ADD +DWC OS C14 . ADD +DWC OS C13 . ADD +DWC C17 C16 . ADD +DWC C28 C23 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DWC O9 O(C[5]C[5,6a]N[5]) +DWC C1 C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +DWC C2 C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5a,6a]C[5])(C[5]N[5]O){1|N<2>,1|O<1>,2|H<1>,3|C<3>} +DWC C3 C[6a,6a](C[6a,6a]C[5a,6a]N[6a])(C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H){1|H<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>} +DWC C4 C[6a](C[6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +DWC C5 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +DWC C6 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +DWC C7 C[6a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[5,6a]C[6a])(N[6a]C[6a]){2|H<1>,5|C<3>} +DWC N21 N[6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +DWC C22 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[6a,6a]C[6a,6a]N[6a])(N[5a]C[5a,6a]){6|C<3>} +DWC N19 N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<2>,4|C<3>} +DWC C17 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +DWC C16 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +DWC C14 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +DWC C13 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +DWC C12 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +DWC C10 C(O) +DWC O11 O(C) +DWC N20 N[5](C[5]C[5,6a]O)2(H){2|C<3>} +DWC C31 C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +DWC O8 O(C[5]C[5,6a]N[5]) +DWC C30 C[5,6a](C[5,6a]C[6a,6a]C[5])(C[5a,6a]C[5a,6a]2)(C[5]N[5]O){1|H<1>,1|N<2>,1|O<1>,4|C<3>} +DWC C29 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]N[5a])(C[5,6a]C[5,6a]C[5]){1|H<1>,1|N<2>,1|N<3>,1|O<1>,4|C<3>} +DWC C28 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|H<1>,1|O<2>,4|C<3>} +DWC C23 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +DWC C24 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|O<2>,3|C<3>} +DWC C25 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} +DWC C26 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(OH){1|H<1>,2|C<3>} +DWC O15 O(C[6a]C[6a]2)(H) +DWC C27 C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]O)(H){1|H<1>,1|N<2>,3|C<3>} +DWC H4 H(C[6a]C[6a,6a]C[6a]) +DWC H5 H(C[6a]C[6a]2) +DWC H6 H(C[6a]C[6a]N[6a]) +DWC H17 H(C[5a]C[5a]2) +DWC H16 H(C[5a]C[5a]2) +DWC H14 H(C[5a]C[5a]2) +DWC H13 H(C[5a]C[5a]2) +DWC H12 H(C[5a]C[5a]2) +DWC HN20 H(N[5]C[5]2) +DWC H24 H(C[6a]C[5a,6a]C[6a]) +DWC H25 H(C[6a]C[6a]2) +DWC HO15 H(OC[6a]) +DWC H27 H(C[6a]C[5a,6a]C[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DWC C14 C13 double 1.330 0.020 1.330 0.020 -DWC C13 C12 single 1.500 0.020 1.500 0.020 -DWC OS C13 single 2.194 0.020 2.194 0.020 -DWC C16 C14 single 1.460 0.020 1.460 0.020 -DWC OS C14 single 2.209 0.020 2.209 0.020 -DWC C17 C12 single 1.500 0.020 1.500 0.020 -DWC C12 OS single 2.196 0.020 2.196 0.020 -DWC C17 C16 double 1.330 0.020 1.330 0.020 -DWC OS C16 single 2.208 0.020 2.208 0.020 -DWC OS C17 single 2.207 0.020 2.207 0.020 -DWC O11 C10 triple 1.130 0.020 1.130 0.020 -DWC C10 OS single 1.872 0.020 1.872 0.020 -DWC N21 OS single 2.091 0.020 2.091 0.020 -DWC OS N19 single 2.114 0.020 2.114 0.020 -DWC C6 N21 double 1.337 0.020 1.337 0.020 -DWC C5 C6 single 1.390 0.020 1.390 0.020 -DWC C7 N21 single 1.410 0.020 1.410 0.020 -DWC C4 C5 double 1.390 0.020 1.390 0.020 -DWC C22 N19 single 1.337 0.020 1.337 0.020 -DWC N19 C23 single 1.337 0.020 1.337 0.020 -DWC C7 C22 double 1.390 0.020 1.390 0.020 -DWC C3 C7 single 1.490 0.020 1.490 0.020 -DWC C3 C4 single 1.390 0.020 1.390 0.020 -DWC C23 C24 double 1.390 0.020 1.390 0.020 -DWC C24 C25 single 1.390 0.020 1.390 0.020 -DWC C22 C29 single 1.490 0.020 1.490 0.020 -DWC C2 C3 double 1.390 0.020 1.390 0.020 -DWC C28 C23 single 1.490 0.020 1.490 0.020 -DWC C25 C26 double 1.390 0.020 1.390 0.020 -DWC C28 C29 single 1.490 0.020 1.490 0.020 -DWC C29 C30 double 1.490 0.020 1.490 0.020 -DWC C27 C28 double 1.390 0.020 1.390 0.020 -DWC C2 C30 single 1.490 0.020 1.490 0.020 -DWC C1 C2 single 1.490 0.020 1.490 0.020 -DWC C30 C31 single 1.490 0.020 1.490 0.020 -DWC C26 C27 single 1.390 0.020 1.390 0.020 -DWC O15 C26 single 1.362 0.020 1.362 0.020 -DWC O9 C1 double 1.285 0.020 1.285 0.020 -DWC C1 N20 single 1.340 0.020 1.340 0.020 -DWC N20 C31 single 1.340 0.020 1.340 0.020 -DWC C31 O8 double 1.285 0.020 1.285 0.020 -DWC H4 C4 single 1.082 0.013 0.975 0.010 -DWC H5 C5 single 1.082 0.013 0.975 0.010 -DWC H6 C6 single 1.082 0.013 0.975 0.010 -DWC H12 C12 single 1.089 0.010 0.989 0.005 -DWC HN20 N20 single 1.016 0.010 0.899 0.007 -DWC H24 C24 single 1.082 0.013 0.975 0.010 -DWC H25 C25 single 1.082 0.013 0.975 0.010 -DWC HO15 O15 single 0.970 0.012 0.839 0.014 -DWC H27 C27 single 1.082 0.013 0.975 0.010 +DWC C13 OS SINGLE n 2.11 0.14 2.11 0.14 +DWC C14 OS SINGLE n 2.11 0.14 2.11 0.14 +DWC C12 OS SINGLE n 2.11 0.14 2.11 0.14 +DWC C16 OS SINGLE n 2.11 0.14 2.11 0.14 +DWC C17 OS SINGLE n 2.11 0.14 2.11 0.14 +DWC C10 OS SINGLE n 2.11 0.14 2.11 0.14 +DWC OS N21 SINGLE n 2.06 0.08 2.06 0.08 +DWC OS N19 SINGLE n 2.06 0.08 2.06 0.08 +DWC C14 C13 DOUBLE y 1.411 0.0182 1.411 0.0182 +DWC C13 C12 SINGLE y 1.411 0.0182 1.411 0.0182 +DWC C16 C14 SINGLE y 1.411 0.0182 1.411 0.0182 +DWC C17 C12 SINGLE y 1.411 0.0182 1.411 0.0182 +DWC C17 C16 DOUBLE y 1.411 0.0182 1.411 0.0182 +DWC C10 O11 TRIPLE n 1.220 0.0200 1.220 0.0200 +DWC C6 N21 DOUBLE y 1.325 0.0100 1.325 0.0100 +DWC C5 C6 SINGLE y 1.402 0.0103 1.402 0.0103 +DWC C7 N21 SINGLE y 1.360 0.0100 1.360 0.0100 +DWC C4 C5 DOUBLE y 1.371 0.0100 1.371 0.0100 +DWC C22 N19 SINGLE y 1.371 0.0100 1.371 0.0100 +DWC N19 C23 SINGLE y 1.409 0.0187 1.409 0.0187 +DWC C7 C22 DOUBLE y 1.426 0.0134 1.426 0.0134 +DWC C3 C7 SINGLE y 1.406 0.0111 1.406 0.0111 +DWC C3 C4 SINGLE y 1.410 0.0109 1.410 0.0109 +DWC C23 C24 SINGLE y 1.388 0.0100 1.388 0.0100 +DWC C24 C25 DOUBLE y 1.375 0.0100 1.375 0.0100 +DWC C22 C29 SINGLE y 1.376 0.0100 1.376 0.0100 +DWC C2 C3 DOUBLE y 1.426 0.0181 1.426 0.0181 +DWC C28 C23 DOUBLE y 1.416 0.0120 1.416 0.0120 +DWC C25 C26 SINGLE y 1.401 0.0100 1.401 0.0100 +DWC C29 C28 SINGLE y 1.443 0.0100 1.443 0.0100 +DWC C30 C29 DOUBLE y 1.398 0.0100 1.398 0.0100 +DWC C28 C27 SINGLE y 1.389 0.0200 1.389 0.0200 +DWC C2 C30 SINGLE y 1.401 0.0200 1.401 0.0200 +DWC C1 C2 SINGLE n 1.486 0.0129 1.486 0.0129 +DWC C31 C30 SINGLE n 1.483 0.0172 1.483 0.0172 +DWC C26 C27 DOUBLE y 1.376 0.0157 1.376 0.0157 +DWC C26 O15 SINGLE n 1.369 0.0100 1.369 0.0100 +DWC O9 C1 DOUBLE n 1.219 0.0100 1.219 0.0100 +DWC C1 N20 SINGLE n 1.386 0.0106 1.386 0.0106 +DWC N20 C31 SINGLE n 1.382 0.0147 1.382 0.0147 +DWC C31 O8 DOUBLE n 1.220 0.0100 1.220 0.0100 +DWC C4 H4 SINGLE n 1.085 0.0150 0.941 0.0100 +DWC C5 H5 SINGLE n 1.085 0.0150 0.941 0.0183 +DWC C6 H6 SINGLE n 1.085 0.0150 0.942 0.0200 +DWC C17 H17 SINGLE n 1.085 0.0150 0.941 0.0156 +DWC C16 H16 SINGLE n 1.085 0.0150 0.941 0.0156 +DWC C14 H14 SINGLE n 1.085 0.0150 0.941 0.0156 +DWC C13 H13 SINGLE n 1.085 0.0150 0.941 0.0156 +DWC C12 H12 SINGLE n 1.085 0.0150 0.941 0.0156 +DWC N20 HN20 SINGLE n 1.013 0.0120 0.881 0.0200 +DWC C24 H24 SINGLE n 1.085 0.0150 0.941 0.0169 +DWC C25 H25 SINGLE n 1.085 0.0150 0.945 0.0140 +DWC O15 HO15 SINGLE n 0.966 0.0059 0.858 0.0200 +DWC C27 H27 SINGLE n 1.085 0.0150 0.939 0.0173 loop_ _chem_comp_angle.comp_id @@ -185,114 +243,111 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DWC O8 C31 N20 108.000 3.000 -DWC O8 C31 C30 108.000 3.000 -DWC N20 C31 C30 108.000 3.000 -DWC C31 N20 HN20 126.000 3.000 -DWC C31 N20 C1 108.000 3.000 -DWC HN20 N20 C1 126.000 3.000 -DWC N20 C1 O9 108.000 3.000 -DWC N20 C1 C2 108.000 3.000 -DWC O9 C1 C2 108.000 3.000 -DWC C31 C30 C2 108.000 3.000 -DWC C31 C30 C29 108.000 3.000 -DWC C2 C30 C29 120.000 3.000 -DWC C30 C2 C1 108.000 3.000 -DWC C30 C2 C3 120.000 3.000 -DWC C1 C2 C3 120.000 3.000 -DWC C30 C29 C22 120.000 3.000 -DWC C30 C29 C28 120.000 3.000 -DWC C22 C29 C28 120.000 3.000 -DWC C29 C22 C7 120.000 3.000 -DWC C29 C22 N19 108.000 3.000 -DWC C7 C22 N19 120.000 3.000 -DWC C22 C7 C3 120.000 3.000 -DWC C22 C7 N21 120.000 3.000 -DWC C3 C7 N21 120.000 3.000 -DWC C7 C3 C2 120.000 3.000 -DWC C7 C3 C4 120.000 3.000 -DWC C2 C3 C4 120.000 3.000 -DWC C29 C28 C27 120.000 3.000 -DWC C29 C28 C23 120.000 3.000 -DWC C27 C28 C23 120.000 3.000 -DWC C28 C27 H27 120.000 3.000 -DWC C28 C27 C26 120.000 3.000 -DWC H27 C27 C26 120.000 3.000 -DWC C27 C26 O15 120.000 3.000 -DWC C27 C26 C25 120.000 3.000 -DWC O15 C26 C25 120.000 3.000 -DWC C26 O15 HO15 109.470 3.000 -DWC C26 C25 H25 120.000 3.000 -DWC C26 C25 C24 120.000 3.000 -DWC H25 C25 C24 120.000 3.000 -DWC C25 C24 H24 120.000 3.000 -DWC C25 C24 C23 120.000 3.000 -DWC H24 C24 C23 120.000 3.000 -DWC C24 C23 N19 132.000 3.000 -DWC C24 C23 C28 120.000 3.000 -DWC N19 C23 C28 108.000 3.000 -DWC C23 N19 OS 108.000 3.000 -DWC C23 N19 C22 108.000 3.000 -DWC OS N19 C22 108.000 3.000 -DWC N19 OS C10 120.000 3.000 -DWC N19 OS C12 120.000 3.000 -DWC N19 OS N21 120.000 3.000 -DWC N19 OS C17 120.000 3.000 -DWC N19 OS C16 120.000 3.000 -DWC N19 OS C14 120.000 3.000 -DWC N19 OS C13 120.000 3.000 -DWC C10 OS C12 120.000 3.000 -DWC C10 OS N21 120.000 3.000 -DWC C12 OS N21 120.000 3.000 -DWC C17 OS C16 35.072 3.000 -DWC C17 OS C14 120.000 3.000 -DWC C16 OS C14 38.605 3.000 -DWC C17 OS C13 120.000 3.000 -DWC C16 OS C13 120.000 3.000 -DWC C14 OS C13 35.159 3.000 -DWC C10 OS C17 120.000 3.000 -DWC C12 OS C17 39.839 3.000 -DWC N21 OS C17 120.000 3.000 -DWC C10 OS C16 120.000 3.000 -DWC C12 OS C16 120.000 3.000 -DWC N21 OS C16 120.000 3.000 -DWC C10 OS C14 120.000 3.000 -DWC C12 OS C14 120.000 3.000 -DWC N21 OS C14 120.000 3.000 -DWC C10 OS C13 120.000 3.000 -DWC C12 OS C13 39.956 3.000 -DWC N21 OS C13 120.000 3.000 -DWC OS C10 O11 180.000 3.000 -DWC OS C12 H12 109.500 3.000 -DWC OS C12 C13 69.954 3.000 -DWC OS C12 C17 70.454 3.000 -DWC H12 C12 C13 108.810 3.000 -DWC H12 C12 C17 108.810 3.000 -DWC C13 C12 C17 111.000 3.000 -DWC C12 C13 C14 120.000 3.000 -DWC C12 C13 OS 70.090 3.000 -DWC C14 C13 OS 73.033 3.000 -DWC C13 C14 C16 120.000 3.000 -DWC C13 C14 OS 71.808 3.000 -DWC C16 C14 OS 70.642 3.000 -DWC C14 C16 OS 70.752 3.000 -DWC C14 C16 C17 120.000 3.000 -DWC OS C16 C17 72.417 3.000 -DWC C12 C17 OS 69.707 3.000 -DWC C12 C17 C16 120.000 3.000 -DWC OS C17 C16 72.511 3.000 -DWC OS N21 C6 120.000 3.000 -DWC OS N21 C7 120.000 3.000 -DWC C6 N21 C7 120.000 3.000 -DWC N21 C6 H6 120.000 3.000 -DWC N21 C6 C5 120.000 3.000 -DWC H6 C6 C5 120.000 3.000 -DWC C6 C5 H5 120.000 3.000 -DWC C6 C5 C4 120.000 3.000 -DWC H5 C5 C4 120.000 3.000 -DWC C5 C4 H4 120.000 3.000 -DWC C5 C4 C3 120.000 3.000 -DWC H4 C4 C3 120.000 3.000 +DWC OS C10 O11 180.00 5.0 +DWC OS N21 C6 121.4015 5.0 +DWC OS N21 C7 121.4015 5.0 +DWC OS N19 C22 127.0355 5.0 +DWC OS N19 C23 127.0355 5.0 +DWC C2 C1 O9 128.654 1.50 +DWC C2 C1 N20 106.743 1.50 +DWC O9 C1 N20 124.604 1.50 +DWC C3 C2 C30 120.697 3.00 +DWC C3 C2 C1 131.416 1.50 +DWC C30 C2 C1 107.887 2.09 +DWC C7 C3 C4 119.004 2.14 +DWC C7 C3 C2 117.689 1.50 +DWC C4 C3 C2 123.307 1.50 +DWC C5 C4 C3 120.295 1.50 +DWC C5 C4 H4 120.331 1.50 +DWC C3 C4 H4 119.373 1.50 +DWC C6 C5 C4 118.366 1.50 +DWC C6 C5 H5 120.722 1.50 +DWC C4 C5 H5 120.912 1.50 +DWC N21 C6 C5 124.081 1.50 +DWC N21 C6 H6 117.794 1.50 +DWC C5 C6 H6 118.125 1.50 +DWC N21 C7 C22 119.534 1.59 +DWC N21 C7 C3 121.056 1.50 +DWC C22 C7 C3 119.410 1.96 +DWC C6 N21 C7 117.197 1.50 +DWC N19 C22 C7 129.570 3.00 +DWC N19 C22 C29 108.793 2.03 +DWC C7 C22 C29 121.638 1.50 +DWC C22 N19 C23 105.929 1.50 +DWC C12 C17 C16 108.000 1.50 +DWC C12 C17 H17 126.000 2.30 +DWC C16 C17 H17 126.000 2.30 +DWC C14 C16 C17 108.000 1.50 +DWC C14 C16 H16 126.000 2.30 +DWC C17 C16 H16 126.000 2.30 +DWC C13 C14 C16 108.000 1.50 +DWC C13 C14 H14 126.000 2.30 +DWC C16 C14 H14 126.000 2.30 +DWC C14 C13 C12 108.000 1.50 +DWC C14 C13 H13 126.000 2.30 +DWC C12 C13 H13 126.000 2.30 +DWC C13 C12 C17 108.000 1.50 +DWC C13 C12 H12 126.000 2.30 +DWC C17 C12 H12 126.000 2.30 +DWC C1 N20 C31 111.136 1.50 +DWC C1 N20 HN20 124.179 3.00 +DWC C31 N20 HN20 124.685 1.50 +DWC C30 C31 N20 106.348 1.50 +DWC C30 C31 O8 128.332 1.50 +DWC N20 C31 O8 125.320 2.97 +DWC C29 C30 C2 120.445 1.92 +DWC C29 C30 C31 131.668 1.50 +DWC C2 C30 C31 107.887 2.09 +DWC C22 C29 C28 107.675 3.00 +DWC C22 C29 C30 120.121 3.00 +DWC C28 C29 C30 132.204 3.00 +DWC C23 C28 C29 107.621 3.00 +DWC C23 C28 C27 119.574 1.50 +DWC C29 C28 C27 132.804 1.94 +DWC N19 C23 C24 129.542 1.53 +DWC N19 C23 C28 109.982 3.00 +DWC C24 C23 C28 120.476 1.50 +DWC C23 C24 C25 118.215 1.50 +DWC C23 C24 H24 120.888 1.50 +DWC C25 C24 H24 120.897 1.50 +DWC C24 C25 C26 121.096 1.50 +DWC C24 C25 H25 119.565 1.50 +DWC C26 C25 H25 119.339 1.50 +DWC C25 C26 C27 122.037 3.00 +DWC C25 C26 O15 118.820 3.00 +DWC C27 C26 O15 119.143 3.00 +DWC C26 O15 HO15 109.369 1.50 +DWC C28 C27 C26 118.602 1.50 +DWC C28 C27 H27 120.366 1.50 +DWC C26 C27 H27 121.031 1.50 +DWC C16 OS C14 49.12 5.0 +DWC C16 OS C13 84.52 5.0 +DWC C16 OS C12 84.52 5.0 +DWC C16 OS N21 99.52 5.0 +DWC C16 OS N19 110.21 5.0 +DWC C16 OS C17 49.12 5.0 +DWC C16 OS C10 171.52 5.0 +DWC C14 OS C13 49.12 5.0 +DWC C14 OS C12 84.52 5.0 +DWC C14 OS N21 92.48 5.0 +DWC C14 OS N19 154.76 5.0 +DWC C14 OS C17 84.52 5.0 +DWC C14 OS C10 123.52 5.0 +DWC C13 OS C12 49.12 5.0 +DWC C13 OS N21 123.52 5.0 +DWC C13 OS N19 154.76 5.0 +DWC C13 OS C17 84.52 5.0 +DWC C13 OS C10 92.48 5.0 +DWC C12 OS N21 171.52 5.0 +DWC C12 OS N19 110.21 5.0 +DWC C12 OS C17 49.12 5.0 +DWC C12 OS C10 99.52 5.0 +DWC N21 OS N19 75.52 5.0 +DWC N21 OS C17 138.59 5.0 +DWC N21 OS C10 75.52 5.0 +DWC N19 OS C17 90.0 5.0 +DWC N19 OS C10 75.52 5.0 +DWC C17 OS C10 138.59 5.0 loop_ _chem_comp_tor.comp_id @@ -304,95 +359,163 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DWC CONST_1 O8 C31 N20 C1 180.000 0.000 0 -DWC CONST_2 C31 N20 C1 O9 180.000 0.000 0 -DWC CONST_3 N20 C1 C2 C30 0.000 0.000 0 -DWC CONST_4 O8 C31 C30 C29 0.000 0.000 0 -DWC CONST_5 C31 C30 C2 C1 0.000 0.000 0 -DWC CONST_6 C30 C2 C3 C7 1.041 0.000 0 -DWC CONST_7 C31 C30 C29 C28 0.000 0.000 0 -DWC CONST_8 C30 C29 C22 C7 0.000 0.000 0 -DWC CONST_9 C29 C22 N19 C23 0.000 0.000 0 -DWC CONST_10 C29 C22 C7 C3 1.271 0.000 0 -DWC CONST_11 C22 C7 N21 OS 0.000 0.000 0 -DWC CONST_12 C22 C7 C3 C2 -0.797 0.000 0 -DWC CONST_13 C7 C3 C4 C5 0.000 0.000 0 -DWC CONST_14 C30 C29 C28 C27 0.000 0.000 0 -DWC CONST_15 C29 C28 C23 C24 180.000 0.000 0 -DWC CONST_16 C29 C28 C27 C26 180.000 0.000 0 -DWC CONST_17 C28 C27 C26 C25 0.000 0.000 0 -DWC var_1 C27 C26 O15 HO15 42.870 20.000 1 -DWC CONST_18 C27 C26 C25 C24 0.000 0.000 0 -DWC CONST_19 C26 C25 C24 C23 0.000 0.000 0 -DWC CONST_20 C25 C24 C23 N19 180.000 0.000 0 -DWC CONST_21 C24 C23 N19 OS 0.000 0.000 0 -DWC CONST_22 C23 N19 OS N21 -178.676 0.000 0 -DWC var_2 N19 OS C17 C12 122.627 20.000 1 -DWC var_3 N19 OS C16 C14 -175.319 20.000 1 -DWC var_4 N19 OS C14 C13 125.487 20.000 1 -DWC var_5 N19 OS C13 C12 -2.631 20.000 1 -DWC var_6 N19 OS C10 O11 164.220 20.000 1 -DWC var_7 N19 OS C12 C17 -64.113 20.000 1 -DWC var_8 OS C12 C13 C14 61.990 20.000 3 -DWC var_9 C12 C13 C14 C16 0.014 20.000 1 -DWC CONST_23 C13 C14 C16 OS -61.313 0.000 0 -DWC var_10 C12 C17 C16 C14 -0.331 20.000 1 -DWC CONST_24 N19 OS N21 C6 177.935 0.000 0 -DWC CONST_25 OS N21 C6 C5 180.000 0.000 0 -DWC CONST_26 N21 C6 C5 C4 0.000 0.000 0 -DWC CONST_27 C6 C5 C4 C3 0.000 0.000 0 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -DWC chir_01 C12 OS C17 C13 positiv +DWC const_0 C24 C23 N19 C22 180.000 0.0 1 +DWC const_1 C14 C16 C17 C12 0.000 0.0 1 +DWC const_2 C13 C12 C17 C16 0.000 0.0 1 +DWC const_3 C13 C14 C16 C17 0.000 0.0 1 +DWC const_4 C12 C13 C14 C16 0.000 0.0 1 +DWC const_5 C17 C12 C13 C14 0.000 0.0 1 +DWC sp2_sp2_1 O8 C31 N20 C1 180.000 5.0 1 +DWC sp2_sp2_2 C29 C30 C31 O8 0.000 5.0 1 +DWC sp2_sp2_3 O9 C1 N20 C31 180.000 5.0 1 +DWC sp2_sp2_4 O9 C1 C2 C3 0.000 5.0 1 +DWC const_6 C22 C29 C30 C2 0.000 0.0 1 +DWC const_7 C23 C28 C29 C22 0.000 0.0 1 +DWC const_8 N19 C23 C28 C29 0.000 0.0 1 +DWC const_9 C26 C27 C28 C23 0.000 0.0 1 +DWC const_10 N19 C23 C24 C25 180.000 0.0 1 +DWC const_11 C23 C24 C25 C26 0.000 0.0 1 +DWC const_12 C24 C25 C26 O15 180.000 0.0 1 +DWC sp2_sp2_5 C25 C26 O15 HO15 180.000 5.0 2 +DWC const_13 O15 C26 C27 C28 180.000 0.0 1 +DWC const_14 C3 C2 C30 C29 0.000 0.0 1 +DWC const_15 C30 C2 C3 C7 0.000 0.0 1 +DWC const_16 C7 C3 C4 C5 0.000 0.0 1 +DWC const_17 C4 C3 C7 N21 0.000 0.0 1 +DWC const_18 C3 C4 C5 C6 0.000 0.0 1 +DWC const_19 C4 C5 C6 N21 0.000 0.0 1 +DWC const_20 C5 C6 N21 C7 0.000 0.0 1 +DWC const_21 C22 C7 N21 C6 180.000 0.0 1 +DWC const_22 N19 C22 C7 N21 0.000 0.0 1 +DWC const_23 C7 C22 N19 C23 180.000 0.0 1 +DWC const_24 N19 C22 C29 C28 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DWC plan-1 C1 0.020 -DWC plan-1 O9 0.020 -DWC plan-1 C2 0.020 -DWC plan-1 N20 0.020 -DWC plan-1 C31 0.020 -DWC plan-1 C3 0.020 -DWC plan-1 C30 0.020 -DWC plan-1 C4 0.020 -DWC plan-1 C7 0.020 -DWC plan-1 C5 0.020 -DWC plan-1 C6 0.020 -DWC plan-1 N21 0.020 -DWC plan-1 H4 0.020 -DWC plan-1 H5 0.020 -DWC plan-1 H6 0.020 -DWC plan-1 C22 0.020 -DWC plan-1 OS 0.020 -DWC plan-1 N19 0.020 -DWC plan-1 C29 0.020 -DWC plan-1 C23 0.020 -DWC plan-1 HN20 0.020 -DWC plan-1 O8 0.020 -DWC plan-1 C28 0.020 -DWC plan-1 C27 0.020 -DWC plan-1 C24 0.020 -DWC plan-1 C25 0.020 -DWC plan-1 C26 0.020 -DWC plan-1 H24 0.020 -DWC plan-1 H25 0.020 -DWC plan-1 O15 0.020 -DWC plan-1 H27 0.020 -DWC plan-2 C17 0.020 -DWC plan-2 OS 0.020 -DWC plan-2 C16 0.020 -DWC plan-2 C12 0.020 -DWC plan-3 C14 0.020 -DWC plan-3 OS 0.020 -DWC plan-3 C16 0.020 -DWC plan-3 C13 0.020 +DWC plan-9 OS 0.060 +DWC plan-9 N21 0.060 +DWC plan-9 C6 0.060 +DWC plan-9 C7 0.060 +DWC plan-10 OS 0.060 +DWC plan-10 N19 0.060 +DWC plan-10 C22 0.060 +DWC plan-10 C23 0.060 +DWC plan-1 C22 0.020 +DWC plan-1 C23 0.020 +DWC plan-1 C24 0.020 +DWC plan-1 C27 0.020 +DWC plan-1 C28 0.020 +DWC plan-1 C29 0.020 +DWC plan-1 C30 0.020 +DWC plan-1 C7 0.020 +DWC plan-1 N19 0.020 +DWC plan-2 C12 0.020 +DWC plan-2 C13 0.020 +DWC plan-2 C14 0.020 +DWC plan-2 C16 0.020 +DWC plan-2 C17 0.020 +DWC plan-2 H12 0.020 +DWC plan-2 H13 0.020 +DWC plan-2 H14 0.020 +DWC plan-2 H16 0.020 +DWC plan-2 H17 0.020 +DWC plan-3 C1 0.020 +DWC plan-3 C2 0.020 +DWC plan-3 C22 0.020 +DWC plan-3 C28 0.020 +DWC plan-3 C29 0.020 +DWC plan-3 C3 0.020 +DWC plan-3 C30 0.020 +DWC plan-3 C31 0.020 +DWC plan-3 C4 0.020 +DWC plan-3 C7 0.020 +DWC plan-3 N19 0.020 +DWC plan-3 N21 0.020 +DWC plan-4 C23 0.020 +DWC plan-4 C24 0.020 +DWC plan-4 C25 0.020 +DWC plan-4 C26 0.020 +DWC plan-4 C27 0.020 +DWC plan-4 C28 0.020 +DWC plan-4 C29 0.020 +DWC plan-4 H24 0.020 +DWC plan-4 H25 0.020 +DWC plan-4 H27 0.020 +DWC plan-4 N19 0.020 +DWC plan-4 O15 0.020 +DWC plan-5 C2 0.020 +DWC plan-5 C22 0.020 +DWC plan-5 C3 0.020 +DWC plan-5 C4 0.020 +DWC plan-5 C5 0.020 +DWC plan-5 C6 0.020 +DWC plan-5 C7 0.020 +DWC plan-5 H4 0.020 +DWC plan-5 H5 0.020 +DWC plan-5 H6 0.020 +DWC plan-5 N21 0.020 +DWC plan-6 C1 0.020 +DWC plan-6 C2 0.020 +DWC plan-6 N20 0.020 +DWC plan-6 O9 0.020 +DWC plan-7 C1 0.020 +DWC plan-7 C31 0.020 +DWC plan-7 HN20 0.020 +DWC plan-7 N20 0.020 +DWC plan-8 C30 0.020 +DWC plan-8 C31 0.020 +DWC plan-8 N20 0.020 +DWC plan-8 O8 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DWC ring-1 C22 YES +DWC ring-1 N19 YES +DWC ring-1 C29 YES +DWC ring-1 C28 YES +DWC ring-1 C23 YES +DWC ring-2 C17 YES +DWC ring-2 C16 YES +DWC ring-2 C14 YES +DWC ring-2 C13 YES +DWC ring-2 C12 YES +DWC ring-3 C1 NO +DWC ring-3 C2 NO +DWC ring-3 N20 NO +DWC ring-3 C31 NO +DWC ring-3 C30 NO +DWC ring-4 C2 YES +DWC ring-4 C3 YES +DWC ring-4 C7 YES +DWC ring-4 C22 YES +DWC ring-4 C30 YES +DWC ring-4 C29 YES +DWC ring-5 C28 YES +DWC ring-5 C23 YES +DWC ring-5 C24 YES +DWC ring-5 C25 YES +DWC ring-5 C26 YES +DWC ring-5 C27 YES +DWC ring-6 C3 YES +DWC ring-6 C4 YES +DWC ring-6 C5 YES +DWC ring-6 C6 YES +DWC ring-6 C7 YES +DWC ring-6 N21 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DWC acedrg 311 'dictionary generator' +DWC 'acedrg_database' 12 'data source' +DWC rdkit 2019.09.1 'Chemoinformatics tool' +DWC servalcat 0.4.93 'optimization tool' +DWC metalCoord 0.1.63 'metal coordination analysis' diff --git a/e/E3D.cif b/e/E3D.cif new file mode 100644 index 000000000..3f29e28c1 --- /dev/null +++ b/e/E3D.cif @@ -0,0 +1,242 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +E3D E3D dichloro(1,3-dimethyl-1H-benzimidazol-3-ium-2-yl)ruthenium NON-POLYMER 23 13 . + +data_comp_E3D +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +E3D RU1 RU1 RU RU 3.00 9.391 -9.343 -5.198 +E3D C1 C1 C CR5 -1 9.184 -8.056 -6.688 +E3D C2 C2 C CH3 0 7.085 -7.063 -5.733 +E3D C3 C3 C CH3 0 11.181 -8.620 -8.101 +E3D C4 C4 C CR56 0 9.375 -6.900 -8.576 +E3D C5 C5 C CR56 0 8.233 -6.467 -7.915 +E3D C6 C6 C CR16 0 7.416 -5.471 -8.446 +E3D C7 C7 C CR16 0 7.799 -4.937 -9.664 +E3D C8 C8 C CR16 0 8.943 -5.371 -10.326 +E3D C9 C9 C CR16 0 9.757 -6.360 -9.802 +E3D N1 N1 N NR5 0 9.955 -7.876 -7.807 +E3D N2 N2 N NR5 1 8.130 -7.182 -6.752 +E3D CL1 CL1 CL CL -1 10.396 -11.298 -6.002 +E3D CL2 CL2 CL CL -1 7.521 -10.636 -5.755 +E3D H1 H1 H H 0 7.094 -7.846 -5.163 +E3D H2 H2 H H 0 6.221 -6.988 -6.163 +E3D H3 H3 H H 0 7.248 -6.273 -5.196 +E3D H4 H4 H H 0 11.568 -8.947 -7.274 +E3D H5 H5 H H 0 11.817 -8.039 -8.544 +E3D H6 H6 H H 0 10.973 -9.370 -8.678 +E3D H7 H7 H H 0 6.641 -5.173 -8.005 +E3D H8 H8 H H 0 7.270 -4.262 -10.052 +E3D H9 H9 H H 0 9.172 -4.984 -11.153 +E3D H10 H10 H H 0 10.529 -6.648 -10.255 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +E3D C1 C[5](N[5]C[5,6a]C)2{2|C<3>} +E3D C2 C(N[5]C[5,6a]C[5])(H)3 +E3D C3 C(N[5]C[5,6a]C[5])(H)3 +E3D C4 C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(N[5]C[5]C){1|C<3>,1|C<4>,2|H<1>} +E3D C5 C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(N[5]C[5]C){1|C<3>,1|C<4>,2|H<1>} +E3D C6 C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|N<3>} +E3D C7 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +E3D C8 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +E3D C9 C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|N<3>} +E3D N1 N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5])(CH3){1|C<4>,1|H<1>,2|C<3>} +E3D N2 N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5])(CH3){1|C<4>,1|H<1>,2|C<3>} +E3D CL1 Cl +E3D CL2 Cl +E3D H1 H(CN[5]HH) +E3D H2 H(CN[5]HH) +E3D H3 H(CN[5]HH) +E3D H4 H(CN[5]HH) +E3D H5 H(CN[5]HH) +E3D H6 H(CN[5]HH) +E3D H7 H(C[6a]C[5,6a]C[6a]) +E3D H8 H(C[6a]C[6a]2) +E3D H9 H(C[6a]C[6a]2) +E3D H10 H(C[6a]C[5,6a]C[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +E3D C1 RU1 SINGLE n 1.9 0.05 1.9 0.05 +E3D CL1 RU1 SINGLE n 2.34 0.01 2.34 0.01 +E3D CL2 RU1 SINGLE n 2.34 0.01 2.34 0.01 +E3D C8 C9 SINGLE y 1.384 0.0100 1.384 0.0100 +E3D C7 C8 DOUBLE y 1.394 0.0142 1.394 0.0142 +E3D C4 C9 DOUBLE y 1.391 0.0100 1.391 0.0100 +E3D C6 C7 SINGLE y 1.384 0.0100 1.384 0.0100 +E3D C4 C5 SINGLE y 1.389 0.0102 1.389 0.0102 +E3D C4 N1 SINGLE y 1.364 0.0189 1.364 0.0189 +E3D C5 C6 DOUBLE y 1.391 0.0100 1.391 0.0100 +E3D C3 N1 SINGLE n 1.463 0.0100 1.463 0.0100 +E3D C5 N2 SINGLE y 1.364 0.0189 1.364 0.0189 +E3D C1 N1 SINGLE y 1.362 0.0200 1.362 0.0200 +E3D C1 N2 DOUBLE y 1.362 0.0200 1.362 0.0200 +E3D C2 N2 SINGLE n 1.463 0.0100 1.463 0.0100 +E3D C2 H1 SINGLE n 1.092 0.0100 0.969 0.0150 +E3D C2 H2 SINGLE n 1.092 0.0100 0.969 0.0150 +E3D C2 H3 SINGLE n 1.092 0.0100 0.969 0.0150 +E3D C3 H4 SINGLE n 1.092 0.0100 0.969 0.0150 +E3D C3 H5 SINGLE n 1.092 0.0100 0.969 0.0150 +E3D C3 H6 SINGLE n 1.092 0.0100 0.969 0.0150 +E3D C6 H7 SINGLE n 1.085 0.0150 0.940 0.0114 +E3D C7 H8 SINGLE n 1.085 0.0150 0.941 0.0148 +E3D C8 H9 SINGLE n 1.085 0.0150 0.941 0.0148 +E3D C9 H10 SINGLE n 1.085 0.0150 0.940 0.0114 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +E3D RU1 C1 N1 126.0405 5.0 +E3D RU1 C1 N2 126.0405 5.0 +E3D N1 C1 N2 107.919 3.00 +E3D N2 C2 H1 109.437 1.50 +E3D N2 C2 H2 109.437 1.50 +E3D N2 C2 H3 109.437 1.50 +E3D H1 C2 H2 109.440 1.50 +E3D H1 C2 H3 109.440 1.50 +E3D H2 C2 H3 109.440 1.50 +E3D N1 C3 H4 109.437 1.50 +E3D N1 C3 H5 109.437 1.50 +E3D N1 C3 H6 109.437 1.50 +E3D H4 C3 H5 109.440 1.50 +E3D H4 C3 H6 109.440 1.50 +E3D H5 C3 H6 109.440 1.50 +E3D C9 C4 C5 121.734 1.50 +E3D C9 C4 N1 130.144 3.00 +E3D C5 C4 N1 108.121 3.00 +E3D C4 C5 C6 121.734 1.50 +E3D C4 C5 N2 108.121 3.00 +E3D C6 C5 N2 130.144 3.00 +E3D C7 C6 C5 116.544 1.50 +E3D C7 C6 H7 121.614 1.50 +E3D C5 C6 H7 121.842 1.50 +E3D C8 C7 C6 121.722 1.50 +E3D C8 C7 H8 119.293 1.50 +E3D C6 C7 H8 118.985 1.50 +E3D C9 C8 C7 121.722 1.50 +E3D C9 C8 H9 118.985 1.50 +E3D C7 C8 H9 119.293 1.50 +E3D C8 C9 C4 116.544 1.50 +E3D C8 C9 H10 121.614 1.50 +E3D C4 C9 H10 121.842 1.50 +E3D C4 N1 C3 127.223 2.32 +E3D C4 N1 C1 107.919 3.00 +E3D C3 N1 C1 124.858 3.00 +E3D C5 N2 C1 107.919 3.00 +E3D C5 N2 C2 127.223 2.32 +E3D C1 N2 C2 124.858 3.00 +E3D CL1 RU1 C1 90.0 5.0 +E3D CL1 RU1 CL2 90.0 5.0 +E3D C1 RU1 CL2 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +E3D const_0 N1 C1 N2 C2 180.000 0.0 1 +E3D const_1 N2 C1 N1 C3 180.000 0.0 1 +E3D sp2_sp3_1 C5 N2 C2 H1 150.000 20.0 6 +E3D sp2_sp3_2 C4 N1 C3 H4 150.000 20.0 6 +E3D const_2 C9 C4 C5 C6 0.000 0.0 1 +E3D const_3 C5 C4 C9 C8 0.000 0.0 1 +E3D const_4 C9 C4 N1 C3 0.000 0.0 1 +E3D const_5 C4 C5 N2 C2 180.000 0.0 1 +E3D const_6 C4 C5 C6 C7 0.000 0.0 1 +E3D const_7 C5 C6 C7 C8 0.000 0.0 1 +E3D const_8 C6 C7 C8 C9 0.000 0.0 1 +E3D const_9 C7 C8 C9 C4 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +E3D plan-3 RU1 0.060 +E3D plan-3 C1 0.060 +E3D plan-3 N1 0.060 +E3D plan-3 N2 0.060 +E3D plan-1 C1 0.020 +E3D plan-1 C2 0.020 +E3D plan-1 C3 0.020 +E3D plan-1 C4 0.020 +E3D plan-1 C5 0.020 +E3D plan-1 C6 0.020 +E3D plan-1 C9 0.020 +E3D plan-1 N1 0.020 +E3D plan-1 N2 0.020 +E3D plan-2 C4 0.020 +E3D plan-2 C5 0.020 +E3D plan-2 C6 0.020 +E3D plan-2 C7 0.020 +E3D plan-2 C8 0.020 +E3D plan-2 C9 0.020 +E3D plan-2 H10 0.020 +E3D plan-2 H7 0.020 +E3D plan-2 H8 0.020 +E3D plan-2 H9 0.020 +E3D plan-2 N1 0.020 +E3D plan-2 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +E3D ring-1 C1 NO +E3D ring-1 C4 NO +E3D ring-1 C5 NO +E3D ring-1 N1 NO +E3D ring-1 N2 NO +E3D ring-2 C4 YES +E3D ring-2 C5 YES +E3D ring-2 C6 YES +E3D ring-2 C7 YES +E3D ring-2 C8 YES +E3D ring-2 C9 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +E3D acedrg 311 'dictionary generator' +E3D 'acedrg_database' 12 'data source' +E3D rdkit 2019.09.1 'Chemoinformatics tool' +E3D servalcat 0.4.93 'optimization tool' +E3D metalCoord 0.1.63 'metal coordination analysis' diff --git a/e/E43.cif b/e/E43.cif new file mode 100644 index 000000000..224d2d949 --- /dev/null +++ b/e/E43.cif @@ -0,0 +1,355 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +E43 E43 12-POLYTUNGSTATE NON-POLYMER 40 0 . + +data_comp_E43 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +E43 O1 O1 O O -2.00 -24.389 -21.876 2.122 +E43 W1 W1 W W 0.00 -25.347 -20.964 0.992 +E43 O2 O2 O O -2.00 -26.602 -23.102 -2.180 +E43 W2 W2 W W 0.00 -26.517 -21.613 -1.285 +E43 O3 O3 O O -2.00 -29.313 -21.285 1.591 +E43 W3 W3 W W 0.00 -27.956 -20.645 0.710 +E43 O4 O4 O O -2.00 -27.714 -15.202 -3.491 +E43 W4 W4 W W 0.00 -27.476 -16.681 -2.605 +E43 O5 O5 O O -2.00 -28.148 -19.998 -4.786 +E43 W5 W5 W W 0.00 -27.710 -19.221 -3.292 +E43 O6 O6 O O -2.00 -30.861 -18.172 -1.014 +E43 W6 W6 W W 0.00 -29.146 -18.254 -1.296 +E43 O7 O7 O O -2.00 -23.420 -15.717 -3.029 +E43 W7 W7 W W 0.00 -24.178 -17.076 -2.251 +E43 O8 O8 O O -2.00 -21.648 -19.283 -0.026 +E43 W8 W8 W W 0.00 -23.236 -18.965 -0.662 +E43 O9 O9 O O -2.00 -23.862 -20.511 -4.328 +E43 W9 W9 W W 0.00 -24.408 -19.616 -2.939 +E43 O10 O10 O O -2.00 -24.012 -17.699 3.255 +E43 W10 W10 W W 0.00 -25.056 -17.752 1.864 +E43 O11 O11 O O -2.00 -25.785 -14.133 0.260 +E43 W11 W11 W W 0.00 -25.995 -15.860 0.274 +E43 O12 O12 O O -2.00 -28.935 -17.108 2.727 +E43 W12 W12 W W 0.00 -27.662 -17.435 1.587 +E43 O13 O13 O O -2.00 -23.840 -18.110 -3.617 +E43 O14 O14 O O -2.00 -27.393 -15.731 1.313 +E43 O15 O15 O O -2.00 -22.703 -17.479 -1.407 +E43 O16 O16 O O -2.00 -28.997 -19.704 -0.332 +E43 O17 O17 O O -2.00 -25.428 -22.314 -0.113 +E43 O18 O18 O O -2.00 -25.750 -16.640 -2.878 +E43 O19 O19 O O -2.00 -24.747 -16.084 -0.930 +E43 O20 O20 O O -2.00 -26.978 -15.816 -1.170 +E43 O21 O21 O O -2.00 -23.923 -20.312 0.214 +E43 O22 O22 O O -2.00 -22.932 -19.953 -2.070 +E43 O23 O23 O O -2.00 -29.147 -16.703 -2.098 +E43 O24 O24 O O -2.00 -29.372 -19.178 -2.760 +E43 O25 O25 O O -2.00 -26.477 -17.568 2.862 +E43 O26 O26 O O -2.00 -27.428 -20.757 -2.507 +E43 O27 O27 O O -2.00 -28.794 -17.537 0.259 +E43 O28 O28 O O -2.00 -27.754 -17.642 -4.037 +E43 O29 O29 O O -2.00 -25.151 -19.496 1.921 +E43 O30 O30 O O -2.00 -27.965 -22.003 -0.389 +E43 O31 O31 O O -2.00 -24.859 -16.038 1.588 +E43 O32 O32 O O -2.00 -27.995 -19.150 1.614 +E43 O33 O33 O O -2.00 -26.004 -19.412 -3.621 +E43 O34 O34 O O -2.00 -25.200 -21.022 -2.270 +E43 O35 O35 O O -2.00 -23.725 -18.147 0.803 +E43 O36 O36 O O -2.00 -26.826 -21.372 1.826 +E43 O37 O37 O O -2.00 -27.506 -18.252 -1.867 +E43 O38 O38 O O -2.00 -24.673 -18.591 -1.563 +E43 O39 O39 O O -2.00 -26.234 -17.547 0.606 +E43 O40 O40 O O -2.00 -26.483 -20.305 -0.144 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +E43 W1 O1 DOUB 1.74 0.03 1.74 0.03 +E43 W1 O36 SING 1.74 0.03 1.74 0.03 +E43 W1 O29 SING 1.74 0.03 1.74 0.03 +E43 O17 W1 SING 1.74 0.03 1.74 0.03 +E43 O40 W1 SING 1.74 0.03 1.74 0.03 +E43 O21 W1 SING 1.74 0.03 1.74 0.03 +E43 O2 W2 DOUB 1.74 0.03 1.74 0.03 +E43 O26 W2 SING 1.74 0.03 1.74 0.03 +E43 O34 W2 SING 1.74 0.03 1.74 0.03 +E43 W2 O30 SING 1.74 0.03 1.74 0.03 +E43 W2 O17 SING 1.74 0.03 1.74 0.03 +E43 W2 O40 SING 1.74 0.03 1.74 0.03 +E43 W3 O3 DOUB 1.74 0.03 1.74 0.03 +E43 O16 W3 SING 1.74 0.03 1.74 0.03 +E43 O30 W3 SING 1.74 0.03 1.74 0.03 +E43 W3 O36 SING 1.74 0.03 1.74 0.03 +E43 W3 O32 SING 1.74 0.03 1.74 0.03 +E43 W3 O40 SING 1.74 0.03 1.74 0.03 +E43 O4 W4 DOUB 1.74 0.03 1.74 0.03 +E43 O28 W4 SING 1.74 0.03 1.74 0.03 +E43 O18 W4 SING 1.74 0.03 1.74 0.03 +E43 W4 O23 SING 1.74 0.03 1.74 0.03 +E43 W4 O37 SING 1.74 0.03 1.74 0.03 +E43 W4 O20 SING 1.74 0.03 1.74 0.03 +E43 O5 W5 DOUB 1.74 0.03 1.74 0.03 +E43 O28 W5 SING 1.74 0.03 1.74 0.03 +E43 O33 W5 SING 1.74 0.03 1.74 0.03 +E43 W5 O24 SING 1.74 0.03 1.74 0.03 +E43 W5 O26 SING 1.74 0.03 1.74 0.03 +E43 W5 O37 SING 1.74 0.03 1.74 0.03 +E43 W6 O6 DOUB 1.74 0.03 1.74 0.03 +E43 O24 W6 SING 1.74 0.03 1.74 0.03 +E43 O23 W6 SING 1.74 0.03 1.74 0.03 +E43 W6 O16 SING 1.74 0.03 1.74 0.03 +E43 W6 O27 SING 1.74 0.03 1.74 0.03 +E43 W6 O37 SING 1.74 0.03 1.74 0.03 +E43 O7 W7 DOUB 1.74 0.03 1.74 0.03 +E43 O13 W7 SING 1.74 0.03 1.74 0.03 +E43 O18 W7 SING 1.74 0.03 1.74 0.03 +E43 W7 O38 SING 1.74 0.03 1.74 0.03 +E43 W7 O15 SING 1.74 0.03 1.74 0.03 +E43 W7 O19 SING 1.74 0.03 1.74 0.03 +E43 W8 O8 DOUB 1.74 0.03 1.74 0.03 +E43 O22 W8 SING 1.74 0.03 1.74 0.03 +E43 O15 W8 SING 1.74 0.03 1.74 0.03 +E43 W8 O21 SING 1.74 0.03 1.74 0.03 +E43 W8 O35 SING 1.74 0.03 1.74 0.03 +E43 W8 O38 SING 1.74 0.03 1.74 0.03 +E43 O9 W9 DOUB 1.74 0.03 1.74 0.03 +E43 O33 W9 SING 1.74 0.03 1.74 0.03 +E43 O13 W9 SING 1.74 0.03 1.74 0.03 +E43 W9 O34 SING 1.74 0.03 1.74 0.03 +E43 W9 O38 SING 1.74 0.03 1.74 0.03 +E43 W9 O22 SING 1.74 0.03 1.74 0.03 +E43 W10 O10 DOUB 1.74 0.03 1.74 0.03 +E43 O39 W10 SING 1.74 0.03 1.74 0.03 +E43 O35 W10 SING 1.74 0.03 1.74 0.03 +E43 O31 W10 SING 1.74 0.03 1.74 0.03 +E43 O29 W10 SING 1.74 0.03 1.74 0.03 +E43 W10 O25 SING 1.74 0.03 1.74 0.03 +E43 O11 W11 DOUB 1.74 0.03 1.74 0.03 +E43 O20 W11 SING 1.74 0.03 1.74 0.03 +E43 O19 W11 SING 1.74 0.03 1.74 0.03 +E43 W11 O14 SING 1.74 0.03 1.74 0.03 +E43 W11 O31 SING 1.74 0.03 1.74 0.03 +E43 W11 O39 SING 1.74 0.03 1.74 0.03 +E43 W12 O12 DOUB 1.74 0.03 1.74 0.03 +E43 O27 W12 SING 1.74 0.03 1.74 0.03 +E43 O39 W12 SING 1.74 0.03 1.74 0.03 +E43 O14 W12 SING 1.74 0.03 1.74 0.03 +E43 O32 W12 SING 1.74 0.03 1.74 0.03 +E43 W12 O25 SING 1.74 0.03 1.74 0.03 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +E43 acedrg 311 'dictionary generator' +E43 'acedrg_database' 12 'data source' +E43 rdkit 2019.09.1 'Chemoinformatics tool' +E43 metalCoord 0.1.63 'metal coordination analysis' +E43 servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +E43 O17 W1 O40 89.68 7.0 +E43 O17 W1 O1 89.68 7.0 +E43 O17 W1 O36 89.68 7.0 +E43 O17 W1 O29 168.94 8.32 +E43 O17 W1 O21 89.68 7.0 +E43 O40 W1 O1 168.94 8.32 +E43 O40 W1 O36 89.68 7.0 +E43 O40 W1 O29 89.68 7.0 +E43 O40 W1 O21 89.68 7.0 +E43 O1 W1 O36 89.68 7.0 +E43 O1 W1 O29 89.68 7.0 +E43 O1 W1 O21 89.68 7.0 +E43 O36 W1 O29 89.68 7.0 +E43 O36 W1 O21 168.32 7.43 +E43 O29 W1 O21 89.68 7.0 +E43 O25 W10 O29 89.68 7.0 +E43 O25 W10 O39 89.68 7.0 +E43 O25 W10 O10 89.68 7.0 +E43 O25 W10 O31 89.68 7.0 +E43 O25 W10 O35 168.94 8.32 +E43 O29 W10 O39 89.68 7.0 +E43 O29 W10 O10 89.68 7.0 +E43 O29 W10 O31 168.94 8.32 +E43 O29 W10 O35 89.68 7.0 +E43 O39 W10 O10 168.32 7.43 +E43 O39 W10 O31 89.68 7.0 +E43 O39 W10 O35 89.68 7.0 +E43 O10 W10 O31 89.68 7.0 +E43 O10 W10 O35 89.68 7.0 +E43 O31 W10 O35 89.68 7.0 +E43 O19 W11 O20 89.68 7.0 +E43 O19 W11 O39 89.68 7.0 +E43 O19 W11 O31 89.68 7.0 +E43 O19 W11 O14 168.94 8.32 +E43 O19 W11 O11 89.68 7.0 +E43 O20 W11 O39 89.68 7.0 +E43 O20 W11 O31 168.94 8.32 +E43 O20 W11 O14 89.68 7.0 +E43 O20 W11 O11 89.68 7.0 +E43 O39 W11 O31 89.68 7.0 +E43 O39 W11 O14 89.68 7.0 +E43 O39 W11 O11 168.32 7.43 +E43 O31 W11 O14 89.68 7.0 +E43 O31 W11 O11 89.68 7.0 +E43 O14 W11 O11 89.68 7.0 +E43 O12 W12 O25 89.68 7.0 +E43 O12 W12 O27 89.68 7.0 +E43 O12 W12 O32 89.68 7.0 +E43 O12 W12 O39 168.94 8.32 +E43 O12 W12 O14 89.68 7.0 +E43 O25 W12 O27 168.94 8.32 +E43 O25 W12 O32 89.68 7.0 +E43 O25 W12 O39 89.68 7.0 +E43 O25 W12 O14 89.68 7.0 +E43 O27 W12 O32 89.68 7.0 +E43 O27 W12 O39 89.68 7.0 +E43 O27 W12 O14 89.68 7.0 +E43 O32 W12 O39 89.68 7.0 +E43 O32 W12 O14 168.32 7.43 +E43 O39 W12 O14 89.68 7.0 +E43 O2 W2 O17 89.68 7.0 +E43 O2 W2 O26 89.68 7.0 +E43 O2 W2 O30 89.68 7.0 +E43 O2 W2 O34 89.68 7.0 +E43 O2 W2 O40 168.94 8.32 +E43 O17 W2 O26 168.94 8.32 +E43 O17 W2 O30 89.68 7.0 +E43 O17 W2 O34 89.68 7.0 +E43 O17 W2 O40 89.68 7.0 +E43 O26 W2 O30 89.68 7.0 +E43 O26 W2 O34 89.68 7.0 +E43 O26 W2 O40 89.68 7.0 +E43 O30 W2 O34 168.32 7.43 +E43 O30 W2 O40 89.68 7.0 +E43 O34 W2 O40 89.68 7.0 +E43 O30 W3 O16 89.68 7.0 +E43 O30 W3 O40 89.68 7.0 +E43 O30 W3 O3 89.68 7.0 +E43 O30 W3 O36 89.68 7.0 +E43 O30 W3 O32 168.94 8.32 +E43 O16 W3 O40 89.68 7.0 +E43 O16 W3 O3 89.68 7.0 +E43 O16 W3 O36 168.94 8.32 +E43 O16 W3 O32 89.68 7.0 +E43 O40 W3 O3 168.32 7.43 +E43 O40 W3 O36 89.68 7.0 +E43 O40 W3 O32 89.68 7.0 +E43 O3 W3 O36 89.68 7.0 +E43 O3 W3 O32 89.68 7.0 +E43 O36 W3 O32 89.68 7.0 +E43 O23 W4 O28 89.68 7.0 +E43 O23 W4 O37 89.68 7.0 +E43 O23 W4 O18 168.94 8.32 +E43 O23 W4 O4 89.68 7.0 +E43 O23 W4 O20 89.68 7.0 +E43 O28 W4 O37 89.68 7.0 +E43 O28 W4 O18 89.68 7.0 +E43 O28 W4 O4 89.68 7.0 +E43 O28 W4 O20 168.94 8.32 +E43 O37 W4 O18 89.68 7.0 +E43 O37 W4 O4 168.32 7.43 +E43 O37 W4 O20 89.68 7.0 +E43 O18 W4 O4 89.68 7.0 +E43 O18 W4 O20 89.68 7.0 +E43 O4 W4 O20 89.68 7.0 +E43 O5 W5 O26 89.68 7.0 +E43 O5 W5 O24 89.68 7.0 +E43 O5 W5 O28 89.68 7.0 +E43 O5 W5 O33 89.68 7.0 +E43 O5 W5 O37 168.94 8.32 +E43 O26 W5 O24 89.68 7.0 +E43 O26 W5 O28 168.94 8.32 +E43 O26 W5 O33 89.68 7.0 +E43 O26 W5 O37 89.68 7.0 +E43 O24 W5 O28 89.68 7.0 +E43 O24 W5 O33 168.32 7.43 +E43 O24 W5 O37 89.68 7.0 +E43 O28 W5 O33 89.68 7.0 +E43 O28 W5 O37 89.68 7.0 +E43 O33 W5 O37 89.68 7.0 +E43 O6 W6 O16 89.68 7.0 +E43 O6 W6 O23 89.68 7.0 +E43 O6 W6 O24 89.68 7.0 +E43 O6 W6 O37 168.94 8.32 +E43 O6 W6 O27 89.68 7.0 +E43 O16 W6 O23 168.94 8.32 +E43 O16 W6 O24 89.68 7.0 +E43 O16 W6 O37 89.68 7.0 +E43 O16 W6 O27 89.68 7.0 +E43 O23 W6 O24 89.68 7.0 +E43 O23 W6 O37 89.68 7.0 +E43 O23 W6 O27 89.68 7.0 +E43 O24 W6 O37 89.68 7.0 +E43 O24 W6 O27 168.32 7.43 +E43 O37 W6 O27 89.68 7.0 +E43 O13 W7 O15 89.68 7.0 +E43 O13 W7 O18 89.68 7.0 +E43 O13 W7 O19 168.94 8.32 +E43 O13 W7 O38 89.68 7.0 +E43 O13 W7 O7 89.68 7.0 +E43 O15 W7 O18 168.94 8.32 +E43 O15 W7 O19 89.68 7.0 +E43 O15 W7 O38 89.68 7.0 +E43 O15 W7 O7 89.68 7.0 +E43 O18 W7 O19 89.68 7.0 +E43 O18 W7 O38 89.68 7.0 +E43 O18 W7 O7 89.68 7.0 +E43 O19 W7 O38 89.68 7.0 +E43 O19 W7 O7 89.68 7.0 +E43 O38 W7 O7 168.32 7.43 +E43 O8 W8 O15 89.68 7.0 +E43 O8 W8 O22 89.68 7.0 +E43 O8 W8 O38 168.94 8.32 +E43 O8 W8 O21 89.68 7.0 +E43 O8 W8 O35 89.68 7.0 +E43 O15 W8 O22 89.68 7.0 +E43 O15 W8 O38 89.68 7.0 +E43 O15 W8 O21 168.94 8.32 +E43 O15 W8 O35 89.68 7.0 +E43 O22 W8 O38 89.68 7.0 +E43 O22 W8 O21 89.68 7.0 +E43 O22 W8 O35 168.32 7.43 +E43 O38 W8 O21 89.68 7.0 +E43 O38 W8 O35 89.68 7.0 +E43 O21 W8 O35 89.68 7.0 +E43 O34 W9 O9 89.68 7.0 +E43 O34 W9 O33 89.68 7.0 +E43 O34 W9 O13 168.94 8.32 +E43 O34 W9 O22 89.68 7.0 +E43 O34 W9 O38 89.68 7.0 +E43 O9 W9 O33 89.68 7.0 +E43 O9 W9 O13 89.68 7.0 +E43 O9 W9 O22 89.68 7.0 +E43 O9 W9 O38 168.94 8.32 +E43 O33 W9 O13 89.68 7.0 +E43 O33 W9 O22 168.32 7.43 +E43 O33 W9 O38 89.68 7.0 +E43 O13 W9 O22 89.68 7.0 +E43 O13 W9 O38 89.68 7.0 +E43 O22 W9 O38 89.68 7.0 diff --git a/e/E52.cif b/e/E52.cif index ac864851a..18c810c44 100644 --- a/e/E52.cif +++ b/e/E52.cif @@ -7,83 +7,84 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -E52 E52 'Methylated Ruthenium Pyridocarbazole' NON-POLYMER 65 42 . +E52 E52 "Methylated Ruthenium Pyridocarbazole" NON-POLYMER 64 41 . data_comp_E52 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -E52 O40 O O 0.000 46.160 20.299 36.005 -E52 C34 C C 0.000 47.175 20.712 35.475 -E52 N39 N NH1 0.000 47.432 22.031 35.234 -E52 HN39 H H 0.000 48.287 22.251 34.743 -E52 C35 C CT 0.000 46.574 23.162 35.626 -E52 C37 C CH2 0.000 45.101 22.824 35.898 -E52 H37 H H 0.000 44.526 23.751 35.944 -E52 H37A H H 0.000 45.026 22.303 36.855 -E52 O41 O OH1 0.000 44.589 22.001 34.870 -E52 HO41 H H 0.000 44.474 22.528 34.069 -E52 C38 C CH2 0.000 46.654 24.155 34.457 -E52 H38 H H 0.000 46.219 25.110 34.761 -E52 H38A H H 0.000 46.098 23.758 33.605 -E52 O42 O OH1 0.000 48.008 24.346 34.092 -E52 HO42 H H 0.000 48.075 24.389 33.130 -E52 C36 C CH3 0.000 47.188 23.791 36.891 -E52 H36B H H 0.000 48.123 24.230 36.653 -E52 H36A H H 0.000 46.537 24.537 37.270 -E52 H36 H H 0.000 47.330 23.043 37.629 -E52 C30 C CT 0.000 48.258 19.812 35.021 -E52 C31 C CH1 0.000 48.247 18.372 35.183 -E52 H21 H H 0.000 47.449 17.776 35.649 -E52 C32 C CH1 0.000 49.470 17.865 34.621 -E52 H22 H H 0.000 49.766 16.808 34.572 -E52 C33 C CH1 0.000 50.190 18.919 34.142 -E52 H23 H H 0.000 51.170 18.857 33.649 -E52 C29 C CH1 0.000 49.414 20.179 34.398 -E52 H20 H H 0.000 49.720 21.201 34.135 -E52 RU RU RU 0.000 48.385 18.871 33.210 -E52 C27 C CSP 0.000 48.156 20.272 31.882 -E52 O28 O O 0.000 47.818 21.122 31.180 -E52 N21 N NR5 0.000 48.884 17.545 31.745 -E52 C8 C CR56 0.000 47.858 16.676 31.524 -E52 C4 C CR56 0.000 49.910 17.156 30.953 -E52 C3 C CR16 0.000 51.180 17.672 30.747 -E52 H3 H H 0.000 51.540 18.539 31.287 -E52 C2 C CR16 0.000 51.987 16.994 29.781 -E52 H2 H H 0.000 53.000 17.343 29.624 -E52 N20 N NR6 0.000 46.676 17.901 33.188 -E52 C10 C CR66 0.000 46.726 16.853 32.218 -E52 C15 C CR16 0.000 45.569 18.059 33.855 -E52 H15 H H 0.000 45.490 18.853 34.588 -E52 C16 C CR6 0.000 44.426 17.165 33.618 -E52 F F F 0.000 43.416 17.342 34.262 -E52 C17 C CR16 0.000 44.427 16.116 32.700 -E52 H17 H H 0.000 43.557 15.481 32.586 -E52 C11 C CR66 0.000 45.585 15.899 31.922 -E52 C12 C CR56 0.000 45.752 14.908 30.931 -E52 C18 C CR5 0.000 44.823 13.872 30.409 -E52 O24 O O 0.000 43.706 13.628 30.700 -E52 N22 N NR5 0.000 45.599 13.239 29.484 -E52 C7 C CH3 0.000 45.013 12.120 28.751 -E52 H7B H H 0.000 45.666 11.290 28.805 -E52 H7A H H 0.000 44.082 11.871 29.184 -E52 H7 H H 0.000 44.874 12.401 27.741 -E52 C14 C CR5 0.000 46.849 13.660 29.251 -E52 O25 O O 0.000 47.539 13.140 28.442 -E52 C13 C CR56 0.000 46.924 14.817 30.259 -E52 C9 C CR56 0.000 48.065 15.731 30.516 -E52 C5 C CR56 0.000 49.397 16.062 30.159 -E52 C6 C CR16 0.000 50.192 15.325 29.158 -E52 H6 H H 0.000 49.808 14.474 28.609 -E52 C1 C CR6 0.000 51.510 15.834 28.980 -E52 O23 O OH1 0.000 52.326 15.224 28.007 -E52 HO23 H H 0.000 51.821 15.080 27.191 +E52 RU RU RU RU 4.00 48.456 18.911 33.290 +E52 C1 C1 C CR6 0 51.496 15.797 28.962 +E52 C2 C2 C CR16 0 51.978 16.883 29.707 +E52 C3 C3 C CR16 0 51.188 17.508 30.642 +E52 C4 C4 C CR56 0 49.896 17.038 30.832 +E52 C5 C5 C CR56 0 49.396 15.940 30.088 +E52 C6 C6 C CR16 0 50.217 15.322 29.145 +E52 C7 C7 C CH3 0 45.102 12.030 28.646 +E52 C8 C8 C CR56 0 47.813 16.683 31.497 +E52 C9 C9 C CR56 0 48.036 15.723 30.535 +E52 C10 C10 C CR66 0 46.587 16.813 32.191 +E52 C11 C11 C CR66 0 45.532 15.939 31.907 +E52 C12 C12 C CR56 0 45.751 14.935 30.909 +E52 C13 C13 C CR56 0 46.988 14.838 30.239 +E52 C14 C14 C CR5 0 46.880 13.706 29.279 +E52 C15 C15 C CR16 0 45.347 17.938 33.776 +E52 C16 C16 C CR6 0 44.246 17.103 33.551 +E52 C17 C17 C CR16 0 44.334 16.114 32.627 +E52 C18 C18 C CR5 0 44.860 13.862 30.369 +E52 F F F F 0 43.117 17.301 34.259 +E52 N20 N20 N NRD6 1 46.486 17.802 33.118 +E52 N21 N21 N NRD5 -1 48.897 17.487 31.708 +E52 N22 N22 N NR5 0 45.603 13.167 29.412 +E52 O23 O23 O OH1 0 52.260 15.151 28.022 +E52 O24 O24 O O 0 43.714 13.607 30.672 +E52 O25 O25 O O 0 47.726 13.299 28.508 +E52 C27 C27 C C -2 48.002 20.229 31.912 +E52 O28 O28 O O 0 47.720 21.050 31.056 +E52 C29 C29 C CR15 0 49.631 20.300 34.450 +E52 C30 C30 C CR5 -1 48.510 19.932 35.216 +E52 C31 C31 C CR15 0 48.598 18.553 35.455 +E52 C32 C32 C CR15 0 49.770 18.065 34.853 +E52 C33 C33 C CR15 0 50.415 19.150 34.224 +E52 C34 C34 C C 0 47.394 20.790 35.685 +E52 C35 C35 C CT 0 46.460 23.196 35.623 +E52 C36 C36 C CH3 0 46.943 23.619 37.041 +E52 C37 C37 C CH2 0 44.958 22.848 35.645 +E52 C38 C38 C CH2 0 46.697 24.355 34.632 +E52 N39 N39 N NH1 0 47.295 22.035 35.166 +E52 O40 O40 O O 0 46.661 20.351 36.577 +E52 O41 O41 O OH1 0 44.521 22.235 34.436 +E52 O42 O42 O OH1 0 48.075 24.671 34.459 +E52 H2 H2 H H 0 52.860 17.191 29.564 +E52 H3 H3 H H 0 51.514 18.237 31.139 +E52 H6 H6 H H 0 49.901 14.598 28.645 +E52 H7 H7 H H 0 44.451 11.544 29.174 +E52 H7A H7A H H 0 45.837 11.439 28.423 +E52 H7B H7B H H 0 44.685 12.348 27.832 +E52 H15 H15 H H 0 45.278 18.623 34.420 +E52 H17 H17 H H 0 43.610 15.552 32.467 +E52 HO23 HO23 H H 0 53.039 15.509 27.971 +E52 H20 H20 H H 0 49.826 21.169 34.143 +E52 H21 H21 H H 0 47.971 18.046 35.943 +E52 H22 H22 H H 0 50.071 17.174 34.868 +E52 H23 H23 H H 0 51.225 19.114 33.748 +E52 H36 H36 H H 0 46.455 24.408 37.337 +E52 H36A H36A H H 0 47.895 23.819 37.016 +E52 H36B H36B H H 0 46.788 22.892 37.668 +E52 H37 H37 H H 0 44.428 23.669 35.798 +E52 H37A H37A H H 0 44.773 22.231 36.394 +E52 H38 H38 H H 0 46.221 25.163 34.946 +E52 H38A H38A H H 0 46.321 24.112 33.751 +E52 HN39 HN39 H H 0 47.752 22.189 34.440 +E52 HO41 HO41 H H 0 43.694 22.064 34.498 +E52 HO42 HO42 H H 0 48.144 25.304 33.902 loop_ _chem_comp_tree.comp_id @@ -91,167 +92,237 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -E52 O40 n/a C34 START -E52 C34 O40 C30 . -E52 N39 C34 C35 . -E52 HN39 N39 . . -E52 C35 N39 C36 . -E52 C37 C35 O41 . -E52 H37 C37 . . -E52 H37A C37 . . -E52 O41 C37 HO41 . -E52 HO41 O41 . . -E52 C38 C35 O42 . -E52 H38 C38 . . -E52 H38A C38 . . -E52 O42 C38 HO42 . -E52 HO42 O42 . . -E52 C36 C35 H36 . -E52 H36B C36 . . -E52 H36A C36 . . -E52 H36 C36 . . -E52 C30 C34 C31 . -E52 C31 C30 C32 . -E52 H21 C31 . . -E52 C32 C31 C33 . -E52 H22 C32 . . -E52 C33 C32 RU . -E52 H23 C33 . . -E52 C29 C33 H20 . -E52 H20 C29 . . -E52 RU C33 N20 . -E52 C27 RU O28 . -E52 O28 C27 . . -E52 N21 RU C4 . -E52 C8 N21 . . -E52 C4 N21 C3 . -E52 C3 C4 C2 . -E52 H3 C3 . . -E52 C2 C3 H2 . -E52 H2 C2 . . -E52 N20 RU C15 . -E52 C10 N20 . . -E52 C15 N20 C16 . -E52 H15 C15 . . -E52 C16 C15 C17 . -E52 F C16 . . -E52 C17 C16 C11 . -E52 H17 C17 . . -E52 C11 C17 C12 . -E52 C12 C11 C18 . -E52 C18 C12 N22 . -E52 O24 C18 . . -E52 N22 C18 C14 . -E52 C7 N22 H7 . -E52 H7B C7 . . -E52 H7A C7 . . -E52 H7 C7 . . -E52 C14 N22 C13 . -E52 O25 C14 . . -E52 C13 C14 C9 . -E52 C9 C13 C5 . -E52 C5 C9 C6 . -E52 C6 C5 C1 . -E52 H6 C6 . . -E52 C1 C6 O23 . -E52 O23 C1 HO23 . -E52 HO23 O23 . END -E52 C1 C2 . ADD -E52 C4 C5 . ADD -E52 C8 C9 . ADD -E52 C8 C10 . ADD -E52 C10 C11 . ADD -E52 C12 C13 . ADD -E52 RU C29 . ADD -E52 RU C30 . ADD -E52 RU C31 . ADD -E52 RU C32 . ADD -E52 C29 C30 . ADD +E52 O40 n/a C34 START +E52 C34 O40 C30 . +E52 N39 C34 C35 . +E52 HN39 N39 . . +E52 C35 N39 C36 . +E52 C37 C35 O41 . +E52 H37 C37 . . +E52 H37A C37 . . +E52 O41 C37 HO41 . +E52 HO41 O41 . . +E52 C38 C35 O42 . +E52 H38 C38 . . +E52 H38A C38 . . +E52 O42 C38 HO42 . +E52 HO42 O42 . . +E52 C36 C35 H36 . +E52 H36B C36 . . +E52 H36A C36 . . +E52 H36 C36 . . +E52 C30 C34 C31 . +E52 C31 C30 C32 . +E52 H21 C31 . . +E52 C32 C31 C33 . +E52 H22 C32 . . +E52 C33 C32 RU . +E52 H23 C33 . . +E52 C29 C33 H20 . +E52 H20 C29 . . +E52 RU C33 N20 . +E52 C27 RU O28 . +E52 O28 C27 . . +E52 N21 RU C4 . +E52 C8 N21 . . +E52 C4 N21 C3 . +E52 C3 C4 C2 . +E52 H3 C3 . . +E52 C2 C3 H2 . +E52 H2 C2 . . +E52 N20 RU C15 . +E52 C10 N20 . . +E52 C15 N20 C16 . +E52 H15 C15 . . +E52 C16 C15 C17 . +E52 F C16 . . +E52 C17 C16 C11 . +E52 H17 C17 . . +E52 C11 C17 C12 . +E52 C12 C11 C18 . +E52 C18 C12 N22 . +E52 O24 C18 . . +E52 N22 C18 C14 . +E52 C7 N22 H7 . +E52 H7B C7 . . +E52 H7A C7 . . +E52 H7 C7 . . +E52 C14 N22 C13 . +E52 O25 C14 . . +E52 C13 C14 C9 . +E52 C9 C13 C5 . +E52 C5 C9 C6 . +E52 C6 C5 C1 . +E52 H6 C6 . . +E52 C1 C6 O23 . +E52 O23 C1 HO23 . +E52 HO23 O23 . END +E52 C1 C2 . ADD +E52 C4 C5 . ADD +E52 C8 C9 . ADD +E52 C8 C10 . ADD +E52 C10 C11 . ADD +E52 C12 C13 . ADD +E52 RU C29 . ADD +E52 RU C30 . ADD +E52 RU C31 . ADD +E52 RU C32 . ADD +E52 C29 C30 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +E52 C1 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(OH){1|H<1>,2|C<3>} +E52 C2 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} +E52 C3 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|O<2>,3|C<3>} +E52 C4 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +E52 C5 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|H<1>,1|O<2>,4|C<3>} +E52 C6 C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]O)(H){1|H<1>,1|N<2>,3|C<3>} +E52 C7 C(N[5]C[5]2)(H)3 +E52 C8 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[6a,6a]C[6a,6a]N[6a])(N[5a]C[5a,6a]){6|C<3>} +E52 C9 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]N[5a])(C[5,6a]C[5,6a]C[5]){1|H<1>,1|N<2>,1|N<3>,1|O<1>,4|C<3>} +E52 C10 C[6a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[5,6a]C[6a])(N[6a]C[6a]){2|H<1>,5|C<3>} +E52 C11 C[6a,6a](C[6a,6a]C[5a,6a]N[6a])(C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H){1|F<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>} +E52 C12 C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5a,6a]C[5])(C[5]N[5]O){1|C<4>,1|H<1>,1|N<2>,1|O<1>,3|C<3>} +E52 C13 C[5,6a](C[5,6a]C[6a,6a]C[5])(C[5a,6a]C[5a,6a]2)(C[5]N[5]O){1|C<4>,1|N<2>,1|O<1>,4|C<3>} +E52 C14 C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[5]C)(O){1|O<1>,3|C<3>} +E52 C15 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]F)(H){1|H<1>,2|C<3>} +E52 C16 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(F){2|C<3>} +E52 C17 C[6a](C[6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]F)(H){1|H<1>,1|N<2>,3|C<3>} +E52 C18 C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]C)(O){1|O<1>,3|C<3>} +E52 F F(C[6a]C[6a]2) +E52 N20 N[6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H){1|F<1>,1|N<2>,3|C<3>} +E52 N21 N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<2>,4|C<3>} +E52 N22 N[5](C[5]C[5,6a]O)2(CH3){2|C<3>} +E52 O23 O(C[6a]C[6a]2)(H) +E52 O24 O(C[5]C[5,6a]N[5]) +E52 O25 O(C[5]C[5,6a]N[5]) +E52 C27 C(O) +E52 O28 O(C) +E52 C29 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +E52 C30 C[5a](C[5a]C[5a]H)2(CNO){2|H<1>} +E52 C31 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +E52 C32 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +E52 C33 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +E52 C34 C(C[5a]C[5a]2)(NCH)(O) +E52 C35 C(CHHO)2(CH3)(NCH) +E52 C36 C(CCCN)(H)3 +E52 C37 C(CCCN)(OH)(H)2 +E52 C38 C(CCCN)(OH)(H)2 +E52 N39 N(CC[5a]O)(CC3)(H) +E52 O40 O(CC[5a]N) +E52 O41 O(CCHH)(H) +E52 O42 O(CCHH)(H) +E52 H2 H(C[6a]C[6a]2) +E52 H3 H(C[6a]C[5a,6a]C[6a]) +E52 H6 H(C[6a]C[5a,6a]C[6a]) +E52 H7 H(CN[5]HH) +E52 H7A H(CN[5]HH) +E52 H7B H(CN[5]HH) +E52 H15 H(C[6a]C[6a]N[6a]) +E52 H17 H(C[6a]C[6a,6a]C[6a]) +E52 HO23 H(OC[6a]) +E52 H20 H(C[5a]C[5a]2) +E52 H21 H(C[5a]C[5a]2) +E52 H22 H(C[5a]C[5a]2) +E52 H23 H(C[5a]C[5a]2) +E52 H36 H(CCHH) +E52 H36A H(CCHH) +E52 H36B H(CCHH) +E52 H37 H(CCHO) +E52 H37A H(CCHO) +E52 H38 H(CCHO) +E52 H38A H(CCHO) +E52 HN39 H(NCC) +E52 HO41 H(OC) +E52 HO42 H(OC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -E52 O23 C1 single 1.362 0.020 1.362 0.020 -E52 C1 C6 double 1.390 0.020 1.390 0.020 -E52 C1 C2 single 1.390 0.020 1.390 0.020 -E52 C2 C3 double 1.390 0.020 1.390 0.020 -E52 H2 C2 single 1.082 0.013 0.975 0.010 -E52 C3 C4 single 1.390 0.020 1.390 0.020 -E52 H3 C3 single 1.082 0.013 0.975 0.010 -E52 C4 C5 double 1.490 0.020 1.490 0.020 -E52 C4 N21 single 1.337 0.020 1.337 0.020 -E52 C6 C5 single 1.390 0.020 1.390 0.020 -E52 C5 C9 single 1.490 0.020 1.490 0.020 -E52 H6 C6 single 1.082 0.013 0.975 0.010 -E52 C7 N22 single 1.485 0.020 1.485 0.020 -E52 H7 C7 single 1.089 0.010 0.989 0.005 -E52 H7A C7 single 1.089 0.010 0.989 0.005 -E52 H7B C7 single 1.089 0.010 0.989 0.005 -E52 C8 C9 double 1.490 0.020 1.490 0.020 -E52 C8 N21 single 1.337 0.020 1.337 0.020 -E52 C8 C10 single 1.390 0.020 1.390 0.020 -E52 C9 C13 single 1.490 0.020 1.490 0.020 -E52 C10 C11 double 1.490 0.020 1.490 0.020 -E52 C10 N20 single 1.410 0.020 1.410 0.020 -E52 C12 C11 single 1.390 0.020 1.390 0.020 -E52 C11 C17 single 1.390 0.020 1.390 0.020 -E52 C12 C13 double 1.490 0.020 1.490 0.020 -E52 C18 C12 single 1.490 0.020 1.490 0.020 -E52 C13 C14 single 1.490 0.020 1.490 0.020 -E52 O25 C14 double 1.285 0.020 1.285 0.020 -E52 C14 N22 single 1.337 0.020 1.337 0.020 -E52 C15 N20 double 1.337 0.020 1.337 0.020 -E52 C16 C15 single 1.390 0.020 1.390 0.020 -E52 H15 C15 single 1.082 0.013 0.975 0.010 -E52 C17 C16 double 1.390 0.020 1.390 0.020 -E52 F C16 single 1.345 0.020 1.345 0.020 -E52 H17 C17 single 1.082 0.013 0.975 0.010 -E52 N22 C18 single 1.337 0.020 1.337 0.020 -E52 O24 C18 double 1.285 0.020 1.285 0.020 -E52 N20 RU single 1.965 0.020 1.965 0.020 -E52 N21 RU single 2.038 0.020 2.038 0.020 -E52 HO23 O23 single 0.970 0.012 0.839 0.014 -E52 C27 RU single 1.944 0.020 1.944 0.020 -E52 RU C33 single 2.032 0.020 2.032 0.020 -E52 RU C31 single 2.040 0.020 2.040 0.020 -E52 O28 C27 triple 1.130 0.020 1.130 0.020 -E52 C29 C33 double 1.524 0.020 1.524 0.020 -E52 C29 C30 single 1.524 0.020 1.524 0.020 -E52 RU C29 single 2.045 0.020 2.045 0.020 -E52 C31 C30 single 1.524 0.020 1.524 0.020 -E52 C30 C34 single 1.507 0.020 1.507 0.020 -E52 C32 C31 double 1.524 0.020 1.524 0.020 -E52 C33 C32 single 1.524 0.020 1.524 0.020 -E52 RU C32 single 2.045 0.020 2.045 0.020 -E52 N39 C34 single 1.330 0.020 1.330 0.020 -E52 C34 O40 double 1.220 0.020 1.220 0.020 -E52 C38 C35 single 1.524 0.020 1.524 0.020 -E52 C35 N39 single 1.450 0.020 1.450 0.020 -E52 C37 C35 single 1.524 0.020 1.524 0.020 -E52 C36 C35 single 1.524 0.020 1.524 0.020 -E52 H36 C36 single 1.089 0.010 0.989 0.005 -E52 H36A C36 single 1.089 0.010 0.989 0.005 -E52 H36B C36 single 1.089 0.010 0.989 0.005 -E52 O41 C37 single 1.432 0.020 1.432 0.020 -E52 H37 C37 single 1.089 0.010 0.989 0.005 -E52 H37A C37 single 1.089 0.010 0.989 0.005 -E52 O42 C38 single 1.432 0.020 1.432 0.020 -E52 H38 C38 single 1.089 0.010 0.989 0.005 -E52 H38A C38 single 1.089 0.010 0.989 0.005 -E52 HN39 N39 single 1.016 0.010 0.899 0.007 -E52 HO41 O41 single 0.970 0.012 0.839 0.014 -E52 HO42 O42 single 0.970 0.012 0.839 0.014 -E52 RU C30 single 2.045 0.020 2.045 0.020 -E52 H20 C29 single 1.089 0.010 0.989 0.005 -E52 H21 C31 single 1.089 0.010 0.989 0.005 -E52 H22 C32 single 1.089 0.010 0.989 0.005 -E52 H23 C33 single 1.089 0.010 0.989 0.005 +E52 N20 RU SINGLE n 2.08 0.1 2.08 0.1 +E52 N21 RU SINGLE n 2.08 0.1 2.08 0.1 +E52 C27 RU SINGLE n 1.96 0.11 1.96 0.11 +E52 RU C33 SINGLE n 2.19 0.03 2.19 0.03 +E52 RU C31 SINGLE n 2.22 0.05 2.22 0.05 +E52 C29 RU SINGLE n 2.17 0.02 2.17 0.02 +E52 C32 RU SINGLE n 2.22 0.05 2.22 0.05 +E52 C30 RU SINGLE n 2.19 0.03 2.19 0.03 +E52 C1 O23 SINGLE n 1.369 0.0100 1.369 0.0100 +E52 C1 C6 DOUBLE y 1.376 0.0157 1.376 0.0157 +E52 C1 C2 SINGLE y 1.401 0.0100 1.401 0.0100 +E52 C2 C3 DOUBLE y 1.375 0.0100 1.375 0.0100 +E52 C3 C4 SINGLE y 1.388 0.0100 1.388 0.0100 +E52 C4 C5 DOUBLE y 1.416 0.0120 1.416 0.0120 +E52 C4 N21 SINGLE y 1.409 0.0187 1.409 0.0187 +E52 C5 C6 SINGLE y 1.389 0.0200 1.389 0.0200 +E52 C5 C9 SINGLE y 1.443 0.0100 1.443 0.0100 +E52 C7 N22 SINGLE n 1.455 0.0100 1.455 0.0100 +E52 C8 C9 DOUBLE y 1.376 0.0100 1.376 0.0100 +E52 C8 N21 SINGLE y 1.371 0.0100 1.371 0.0100 +E52 C8 C10 SINGLE y 1.426 0.0134 1.426 0.0134 +E52 C9 C13 SINGLE y 1.398 0.0100 1.398 0.0100 +E52 C10 C11 DOUBLE y 1.406 0.0111 1.406 0.0111 +E52 C10 N20 SINGLE y 1.360 0.0100 1.360 0.0100 +E52 C11 C12 SINGLE y 1.426 0.0181 1.426 0.0181 +E52 C11 C17 SINGLE y 1.410 0.0100 1.410 0.0100 +E52 C12 C13 DOUBLE y 1.401 0.0200 1.401 0.0200 +E52 C12 C18 SINGLE n 1.496 0.0100 1.496 0.0100 +E52 C13 C14 SINGLE n 1.486 0.0102 1.486 0.0102 +E52 C14 O25 DOUBLE n 1.214 0.0115 1.214 0.0115 +E52 C14 N22 SINGLE n 1.388 0.0104 1.388 0.0104 +E52 C15 N20 DOUBLE y 1.320 0.0108 1.320 0.0108 +E52 C15 C16 SINGLE y 1.397 0.0135 1.397 0.0135 +E52 C16 C17 DOUBLE y 1.357 0.0100 1.357 0.0100 +E52 C16 F SINGLE n 1.347 0.0112 1.347 0.0112 +E52 C18 N22 SINGLE n 1.393 0.0100 1.393 0.0100 +E52 C18 O24 DOUBLE n 1.211 0.0100 1.211 0.0100 +E52 C27 O28 DOUBLE n 1.220 0.0200 1.220 0.0200 +E52 C29 C33 DOUBLE y 1.404 0.0200 1.404 0.0200 +E52 C29 C30 SINGLE y 1.391 0.0160 1.391 0.0160 +E52 C30 C31 SINGLE y 1.391 0.0160 1.391 0.0160 +E52 C30 C34 SINGLE n 1.474 0.0126 1.474 0.0126 +E52 C31 C32 DOUBLE y 1.404 0.0200 1.404 0.0200 +E52 C32 C33 SINGLE y 1.411 0.0182 1.411 0.0182 +E52 C34 N39 SINGLE n 1.338 0.0110 1.338 0.0110 +E52 C34 O40 DOUBLE n 1.232 0.0107 1.232 0.0107 +E52 C35 C38 SINGLE n 1.532 0.0100 1.532 0.0100 +E52 C35 N39 SINGLE n 1.481 0.0128 1.481 0.0128 +E52 C35 C37 SINGLE n 1.532 0.0100 1.532 0.0100 +E52 C35 C36 SINGLE n 1.525 0.0190 1.525 0.0190 +E52 C37 O41 SINGLE n 1.422 0.0132 1.422 0.0132 +E52 C38 O42 SINGLE n 1.422 0.0132 1.422 0.0132 +E52 C2 H2 SINGLE n 1.085 0.0150 0.945 0.0140 +E52 C3 H3 SINGLE n 1.085 0.0150 0.941 0.0169 +E52 C6 H6 SINGLE n 1.085 0.0150 0.939 0.0173 +E52 C7 H7 SINGLE n 1.092 0.0100 0.969 0.0154 +E52 C7 H7A SINGLE n 1.092 0.0100 0.969 0.0154 +E52 C7 H7B SINGLE n 1.092 0.0100 0.969 0.0154 +E52 C15 H15 SINGLE n 1.085 0.0150 0.943 0.0200 +E52 C17 H17 SINGLE n 1.085 0.0150 0.930 0.0100 +E52 O23 HO23 SINGLE n 0.966 0.0059 0.858 0.0200 +E52 C29 H20 SINGLE n 1.085 0.0150 0.943 0.0157 +E52 C31 H21 SINGLE n 1.085 0.0150 0.943 0.0157 +E52 C32 H22 SINGLE n 1.085 0.0150 0.941 0.0156 +E52 C33 H23 SINGLE n 1.085 0.0150 0.941 0.0156 +E52 C36 H36 SINGLE n 1.092 0.0100 0.972 0.0176 +E52 C36 H36A SINGLE n 1.092 0.0100 0.972 0.0176 +E52 C36 H36B SINGLE n 1.092 0.0100 0.972 0.0176 +E52 C37 H37 SINGLE n 1.092 0.0100 0.986 0.0200 +E52 C37 H37A SINGLE n 1.092 0.0100 0.986 0.0200 +E52 C38 H38 SINGLE n 1.092 0.0100 0.986 0.0200 +E52 C38 H38A SINGLE n 1.092 0.0100 0.986 0.0200 +E52 N39 HN39 SINGLE n 1.013 0.0120 0.872 0.0200 +E52 O41 HO41 SINGLE n 0.972 0.0180 0.846 0.0200 +E52 O42 HO42 SINGLE n 0.972 0.0180 0.846 0.0200 loop_ _chem_comp_angle.comp_id @@ -260,164 +331,149 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -E52 O40 C34 N39 123.000 3.000 -E52 O40 C34 C30 120.500 3.000 -E52 N39 C34 C30 116.500 3.000 -E52 C34 N39 HN39 120.000 3.000 -E52 C34 N39 C35 121.500 3.000 -E52 HN39 N39 C35 118.500 3.000 -E52 N39 C35 C38 110.000 3.000 -E52 N39 C35 C37 110.000 3.000 -E52 N39 C35 C36 110.000 3.000 -E52 C38 C35 C37 111.000 3.000 -E52 C38 C35 C36 111.000 3.000 -E52 C37 C35 C36 111.000 3.000 -E52 C35 C38 H38 109.470 3.000 -E52 C35 C38 H38A 109.470 3.000 -E52 C35 C38 O42 109.470 3.000 -E52 H38 C38 H38A 107.900 3.000 -E52 H38 C38 O42 109.470 3.000 -E52 H38A C38 O42 109.470 3.000 -E52 C38 O42 HO42 109.470 3.000 -E52 C35 C37 H37 109.470 3.000 -E52 C35 C37 H37A 109.470 3.000 -E52 C35 C37 O41 109.470 3.000 -E52 H37 C37 H37A 107.900 3.000 -E52 H37 C37 O41 109.470 3.000 -E52 H37A C37 O41 109.470 3.000 -E52 C37 O41 HO41 109.470 3.000 -E52 C35 C36 H36B 109.470 3.000 -E52 C35 C36 H36A 109.470 3.000 -E52 C35 C36 H36 109.470 3.000 -E52 H36B C36 H36A 109.470 3.000 -E52 H36B C36 H36 109.470 3.000 -E52 H36A C36 H36 109.470 3.000 -E52 C34 C30 C31 109.470 3.000 -E52 C34 C30 RU 109.500 3.000 -E52 C34 C30 C29 109.470 3.000 -E52 RU C30 C29 68.118 3.000 -E52 C31 C30 RU 67.917 3.000 -E52 C31 C30 C29 111.000 3.000 -E52 C30 C31 H21 108.340 3.000 -E52 C30 C31 C32 111.000 3.000 -E52 C30 C31 RU 68.268 3.000 -E52 H21 C31 C32 108.340 3.000 -E52 H21 C31 RU 109.500 3.000 -E52 C32 C31 RU 68.257 3.000 -E52 C31 C32 H22 108.340 3.000 -E52 C31 C32 C33 111.000 3.000 -E52 C31 C32 RU 67.925 3.000 -E52 H22 C32 C33 108.340 3.000 -E52 H22 C32 RU 109.500 3.000 -E52 C33 C32 RU 67.609 3.000 -E52 C32 C33 H23 108.340 3.000 -E52 C32 C33 C29 111.000 3.000 -E52 C32 C33 RU 68.486 3.000 -E52 H23 C33 C29 108.340 3.000 -E52 H23 C33 RU 109.500 3.000 -E52 C29 C33 RU 68.494 3.000 -E52 C33 C29 H20 108.340 3.000 -E52 C33 C29 RU 67.603 3.000 -E52 C33 C29 C30 111.000 3.000 -E52 RU C29 C30 68.123 3.000 -E52 H20 C29 RU 109.500 3.000 -E52 H20 C29 C30 108.340 3.000 -E52 C33 RU N21 97.330 3.000 -E52 C33 RU C27 113.638 3.000 -E52 C33 RU N20 142.118 3.000 -E52 C33 RU C29 43.902 3.000 -E52 C33 RU C30 68.782 3.000 -E52 C33 RU C31 67.804 3.000 -E52 C33 RU C32 43.905 3.000 -E52 N21 RU C27 90.383 3.000 -E52 N21 RU N20 83.323 3.000 -E52 C27 RU N20 104.220 3.000 -E52 C29 RU C30 43.759 3.000 -E52 C29 RU C31 68.196 3.000 -E52 C30 RU C31 43.814 3.000 -E52 C29 RU C32 69.313 3.000 -E52 C30 RU C32 69.401 3.000 -E52 C31 RU C32 43.818 3.000 -E52 N21 RU C29 135.286 3.000 -E52 C27 RU C29 89.723 3.000 -E52 N20 RU C29 139.453 3.000 -E52 N21 RU C30 162.037 3.000 -E52 C27 RU C30 105.430 3.000 -E52 N20 RU C30 100.547 3.000 -E52 N21 RU C31 123.552 3.000 -E52 C27 RU C31 146.009 3.000 -E52 N20 RU C31 80.285 3.000 -E52 N21 RU C32 92.637 3.000 -E52 C27 RU C32 152.698 3.000 -E52 N20 RU C32 103.083 3.000 -E52 RU N21 C8 108.000 3.000 -E52 RU N21 C4 108.000 3.000 -E52 C8 N21 C4 108.000 3.000 -E52 N21 C8 C9 108.000 3.000 -E52 N21 C8 C10 120.000 3.000 -E52 C9 C8 C10 120.000 3.000 -E52 N21 C4 C3 132.000 3.000 -E52 N21 C4 C5 108.000 3.000 -E52 C3 C4 C5 120.000 3.000 -E52 C4 C3 H3 120.000 3.000 -E52 C4 C3 C2 120.000 3.000 -E52 H3 C3 C2 120.000 3.000 -E52 C3 C2 H2 120.000 3.000 -E52 C3 C2 C1 120.000 3.000 -E52 H2 C2 C1 120.000 3.000 -E52 RU C27 O28 180.000 3.000 -E52 RU N20 C10 120.000 3.000 -E52 RU N20 C15 120.000 3.000 -E52 C10 N20 C15 120.000 3.000 -E52 N20 C10 C8 120.000 3.000 -E52 N20 C10 C11 120.000 3.000 -E52 C8 C10 C11 120.000 3.000 -E52 N20 C15 H15 120.000 3.000 -E52 N20 C15 C16 120.000 3.000 -E52 H15 C15 C16 120.000 3.000 -E52 C15 C16 F 120.000 3.000 -E52 C15 C16 C17 120.000 3.000 -E52 F C16 C17 120.000 3.000 -E52 C16 C17 H17 120.000 3.000 -E52 C16 C17 C11 120.000 3.000 -E52 H17 C17 C11 120.000 3.000 -E52 C17 C11 C12 120.000 3.000 -E52 C17 C11 C10 120.000 3.000 -E52 C12 C11 C10 120.000 3.000 -E52 C11 C12 C18 120.000 3.000 -E52 C11 C12 C13 120.000 3.000 -E52 C18 C12 C13 108.000 3.000 -E52 C12 C18 O24 108.000 3.000 -E52 C12 C18 N22 108.000 3.000 -E52 O24 C18 N22 108.000 3.000 -E52 C18 N22 C7 126.000 3.000 -E52 C18 N22 C14 108.000 3.000 -E52 C7 N22 C14 126.000 3.000 -E52 N22 C7 H7B 109.470 3.000 -E52 N22 C7 H7A 109.470 3.000 -E52 N22 C7 H7 109.470 3.000 -E52 H7B C7 H7A 109.470 3.000 -E52 H7B C7 H7 109.470 3.000 -E52 H7A C7 H7 109.470 3.000 -E52 N22 C14 O25 108.000 3.000 -E52 N22 C14 C13 108.000 3.000 -E52 O25 C14 C13 108.000 3.000 -E52 C14 C13 C9 108.000 3.000 -E52 C14 C13 C12 108.000 3.000 -E52 C9 C13 C12 120.000 3.000 -E52 C13 C9 C5 120.000 3.000 -E52 C13 C9 C8 120.000 3.000 -E52 C5 C9 C8 120.000 3.000 -E52 C9 C5 C6 120.000 3.000 -E52 C9 C5 C4 120.000 3.000 -E52 C6 C5 C4 120.000 3.000 -E52 C5 C6 H6 120.000 3.000 -E52 C5 C6 C1 120.000 3.000 -E52 H6 C6 C1 120.000 3.000 -E52 C6 C1 O23 120.000 3.000 -E52 C6 C1 C2 120.000 3.000 -E52 O23 C1 C2 120.000 3.000 -E52 C1 O23 HO23 109.470 3.000 +E52 RU N20 C10 121.2860 5.0 +E52 RU N20 C15 121.2860 5.0 +E52 RU N21 C4 127.0355 5.0 +E52 RU N21 C8 127.0355 5.0 +E52 RU C27 O28 180.00 5.0 +E52 O23 C1 C6 119.143 3.00 +E52 O23 C1 C2 118.820 3.00 +E52 C6 C1 C2 122.037 3.00 +E52 C1 C2 C3 121.096 1.50 +E52 C1 C2 H2 119.339 1.50 +E52 C3 C2 H2 119.565 1.50 +E52 C2 C3 C4 118.215 1.50 +E52 C2 C3 H3 120.897 1.50 +E52 C4 C3 H3 120.888 1.50 +E52 C3 C4 C5 120.476 1.50 +E52 C3 C4 N21 129.542 1.53 +E52 C5 C4 N21 109.982 3.00 +E52 C4 C5 C6 119.574 1.50 +E52 C4 C5 C9 107.621 3.00 +E52 C6 C5 C9 132.804 1.94 +E52 C1 C6 C5 118.602 1.50 +E52 C1 C6 H6 121.031 1.50 +E52 C5 C6 H6 120.366 1.50 +E52 N22 C7 H7 109.436 1.50 +E52 N22 C7 H7A 109.436 1.50 +E52 N22 C7 H7B 109.436 1.50 +E52 H7 C7 H7A 109.447 1.93 +E52 H7 C7 H7B 109.447 1.93 +E52 H7A C7 H7B 109.447 1.93 +E52 C9 C8 N21 108.793 2.03 +E52 C9 C8 C10 121.638 1.50 +E52 N21 C8 C10 129.570 3.00 +E52 C5 C9 C8 107.675 3.00 +E52 C5 C9 C13 132.204 3.00 +E52 C8 C9 C13 120.121 3.00 +E52 C8 C10 C11 119.410 1.96 +E52 C8 C10 N20 119.303 1.59 +E52 C11 C10 N20 121.287 1.50 +E52 C10 C11 C12 117.689 1.50 +E52 C10 C11 C17 119.235 2.14 +E52 C12 C11 C17 123.076 1.50 +E52 C11 C12 C13 120.697 3.00 +E52 C11 C12 C18 131.353 1.50 +E52 C13 C12 C18 107.950 2.09 +E52 C9 C13 C12 120.445 1.92 +E52 C9 C13 C14 131.605 1.50 +E52 C12 C13 C14 107.950 2.09 +E52 C13 C14 O25 128.388 1.50 +E52 C13 C14 N22 106.768 1.50 +E52 O25 C14 N22 124.844 1.50 +E52 N20 C15 C16 122.067 1.50 +E52 N20 C15 H15 118.703 1.50 +E52 C16 C15 H15 119.230 1.50 +E52 C15 C16 C17 119.563 1.50 +E52 C15 C16 F 119.174 1.50 +E52 C17 C16 F 121.263 1.50 +E52 C11 C17 C16 120.420 1.50 +E52 C11 C17 H17 119.400 1.50 +E52 C16 C17 H17 120.180 1.50 +E52 C12 C18 N22 106.533 1.50 +E52 C12 C18 O24 129.012 1.50 +E52 N22 C18 O24 124.454 1.50 +E52 C10 N20 C15 117.428 1.50 +E52 C4 N21 C8 105.929 1.50 +E52 C7 N22 C14 124.601 1.69 +E52 C7 N22 C18 124.601 1.69 +E52 C14 N22 C18 110.798 1.50 +E52 C1 O23 HO23 109.369 1.50 +E52 C33 C29 C30 108.153 1.50 +E52 C33 C29 H20 126.343 2.30 +E52 C30 C29 H20 125.505 3.00 +E52 C29 C30 C31 107.682 2.33 +E52 C29 C30 C34 126.159 3.00 +E52 C31 C30 C34 126.159 3.00 +E52 C30 C31 C32 108.153 1.50 +E52 C30 C31 H21 125.505 3.00 +E52 C32 C31 H21 126.343 2.30 +E52 C31 C32 C33 108.006 1.50 +E52 C31 C32 H22 125.997 2.30 +E52 C33 C32 H22 125.997 2.30 +E52 C29 C33 C32 108.006 1.50 +E52 C29 C33 H23 125.997 2.30 +E52 C32 C33 H23 125.997 2.30 +E52 C30 C34 N39 116.186 1.53 +E52 C30 C34 O40 120.888 3.00 +E52 N39 C34 O40 122.932 1.50 +E52 C38 C35 N39 108.532 3.00 +E52 C38 C35 C37 110.003 3.00 +E52 C38 C35 C36 110.288 2.57 +E52 N39 C35 C37 108.532 3.00 +E52 N39 C35 C36 108.610 3.00 +E52 C37 C35 C36 110.288 2.57 +E52 C35 C36 H36 109.474 1.50 +E52 C35 C36 H36A 109.474 1.50 +E52 C35 C36 H36B 109.474 1.50 +E52 H36 C36 H36A 109.381 1.55 +E52 H36 C36 H36B 109.381 1.55 +E52 H36A C36 H36B 109.381 1.55 +E52 C35 C37 O41 111.192 3.00 +E52 C35 C37 H37 109.410 1.50 +E52 C35 C37 H37A 109.410 1.50 +E52 O41 C37 H37 109.273 1.50 +E52 O41 C37 H37A 109.273 1.50 +E52 H37 C37 H37A 108.115 1.50 +E52 C35 C38 O42 111.192 3.00 +E52 C35 C38 H38 109.410 1.50 +E52 C35 C38 H38A 109.410 1.50 +E52 O42 C38 H38 109.273 1.50 +E52 O42 C38 H38A 109.273 1.50 +E52 H38 C38 H38A 108.115 1.50 +E52 C34 N39 C35 126.024 1.50 +E52 C34 N39 HN39 117.929 3.00 +E52 C35 N39 HN39 116.047 3.00 +E52 C37 O41 HO41 108.970 3.00 +E52 C38 O42 HO42 108.970 3.00 +E52 N20 RU N21 84.69 8.02 +E52 N20 RU C27 90.27 5.9 +E52 N20 RU C30 103.21 7.05 +E52 N20 RU C31 96.28 4.87 +E52 N20 RU C29 137.29 11.4 +E52 N20 RU C32 121.14 10.27 +E52 N20 RU C33 153.83 5.92 +E52 N21 RU C27 90.27 5.9 +E52 N21 RU C30 153.83 5.92 +E52 N21 RU C31 121.14 10.27 +E52 N21 RU C29 137.29 11.4 +E52 N21 RU C32 96.28 4.87 +E52 N21 RU C33 103.21 7.05 +E52 C27 RU C30 111.37 9.42 +E52 C27 RU C31 146.94 9.48 +E52 C27 RU C29 94.07 4.49 +E52 C27 RU C32 146.94 9.48 +E52 C27 RU C33 111.37 9.42 +E52 C30 RU C31 37.72 0.99 +E52 C30 RU C29 38.06 0.59 +E52 C30 RU C32 62.84 1.61 +E52 C30 RU C33 63.71 1.08 +E52 C31 RU C29 62.9 1.23 +E52 C31 RU C32 36.95 1.25 +E52 C31 RU C33 62.84 1.61 +E52 C29 RU C32 62.9 1.23 +E52 C29 RU C33 38.06 0.59 +E52 C32 RU C33 37.72 0.99 loop_ _chem_comp_tor.comp_id @@ -429,52 +485,45 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -E52 CONST_1 O40 C34 N39 C35 0.000 0.000 0 -E52 var_1 C34 N39 C35 C36 101.108 20.000 1 -E52 var_2 N39 C35 C38 O42 -47.857 20.000 1 -E52 var_3 C35 C38 O42 HO42 139.931 20.000 1 -E52 var_4 N39 C35 C37 O41 -46.428 20.000 1 -E52 var_5 C35 C37 O41 HO41 -72.475 20.000 1 -E52 var_6 N39 C35 C36 H36 -53.393 20.000 1 -E52 var_7 O40 C34 C30 C31 -1.582 20.000 1 -E52 var_8 C34 C30 C31 C32 -179.778 20.000 1 -E52 var_9 C30 C31 C32 C33 -0.047 20.000 3 -E52 var_10 C31 C32 C33 RU -58.765 20.000 3 -E52 var_11 C32 C33 C29 RU -60.162 20.000 3 -E52 var_12 C33 C29 C30 C34 179.817 20.000 1 -E52 var_13 C32 C33 RU N20 3.400 20.000 1 -E52 var_14 C33 RU C30 C34 162.020 20.000 1 -E52 var_15 C33 RU C31 C30 82.588 20.000 1 -E52 var_16 C33 RU C32 C31 119.723 20.000 1 -E52 var_17 C33 RU N21 C4 -34.180 20.000 1 -E52 CONST_2 RU N21 C8 C9 180.000 0.000 0 -E52 CONST_3 N21 C8 C9 C13 180.000 0.000 0 -E52 CONST_4 N21 C8 C10 N20 -2.655 0.000 0 -E52 CONST_5 RU N21 C4 C3 0.000 0.000 0 -E52 CONST_6 N21 C4 C5 C9 0.000 0.000 0 -E52 CONST_7 N21 C4 C3 C2 180.000 0.000 0 -E52 CONST_8 C4 C3 C2 C1 0.000 0.000 0 -E52 var_18 C33 RU C27 O28 -137.533 20.000 1 -E52 var_19 C33 RU N20 C15 88.187 20.000 1 -E52 CONST_9 RU N20 C10 C8 0.000 0.000 0 -E52 CONST_10 N20 C10 C11 C17 -0.291 0.000 0 -E52 CONST_11 RU N20 C15 C16 180.000 0.000 0 -E52 CONST_12 N20 C15 C16 C17 0.000 0.000 0 -E52 CONST_13 C15 C16 C17 C11 0.000 0.000 0 -E52 CONST_14 C16 C17 C11 C12 180.000 0.000 0 -E52 CONST_15 C17 C11 C12 C18 1.355 0.000 0 -E52 CONST_16 C11 C12 C13 C14 180.000 0.000 0 -E52 CONST_17 C11 C12 C18 N22 180.000 0.000 0 -E52 CONST_18 C12 C18 N22 C14 -1.793 0.000 0 -E52 var_20 C18 N22 C7 H7 110.771 20.000 1 -E52 CONST_19 C18 N22 C14 C13 0.925 0.000 0 -E52 CONST_20 N22 C14 C13 C9 180.000 0.000 0 -E52 CONST_21 C14 C13 C9 C5 0.000 0.000 0 -E52 CONST_22 C13 C9 C5 C6 0.000 0.000 0 -E52 CONST_23 C9 C5 C6 C1 180.000 0.000 0 -E52 CONST_24 C5 C6 C1 O23 180.000 0.000 0 -E52 CONST_25 C6 C1 C2 C3 0.000 0.000 0 -E52 var_21 C6 C1 O23 HO23 44.687 20.000 1 +E52 const_0 O23 C1 C2 C3 180.000 0.0 1 +E52 sp2_sp2_1 C6 C1 O23 HO23 180.000 5.0 2 +E52 const_1 O23 C1 C6 C5 180.000 0.0 1 +E52 const_2 C10 C11 C12 C13 0.000 0.0 1 +E52 const_3 C10 C11 C17 C16 0.000 0.0 1 +E52 const_4 C11 C12 C13 C9 0.000 0.0 1 +E52 sp2_sp2_2 C11 C12 C18 O24 0.000 5.0 1 +E52 sp2_sp2_3 C9 C13 C14 O25 0.000 5.0 1 +E52 sp2_sp2_4 O25 C14 N22 C7 0.000 5.0 1 +E52 const_5 N20 C15 C16 F 180.000 0.0 1 +E52 const_6 C16 C15 N20 C10 0.000 0.0 1 +E52 const_7 F C16 C17 C11 180.000 0.0 1 +E52 sp2_sp2_5 O24 C18 N22 C7 0.000 5.0 1 +E52 const_8 C1 C2 C3 C4 0.000 0.0 1 +E52 const_9 C33 C29 C30 C34 180.000 0.0 1 +E52 const_10 C30 C29 C33 C32 0.000 0.0 1 +E52 const_11 C34 C30 C31 C32 180.000 0.0 1 +E52 sp2_sp2_6 C29 C30 C34 N39 180.000 5.0 2 +E52 const_12 C30 C31 C32 C33 0.000 0.0 1 +E52 const_13 C2 C3 C4 C5 0.000 0.0 1 +E52 const_14 C31 C32 C33 C29 0.000 0.0 1 +E52 sp2_sp2_7 O40 C34 N39 C35 0.000 5.0 2 +E52 sp3_sp3_1 C38 C35 C36 H36 60.000 10.0 3 +E52 sp3_sp3_2 C38 C35 C37 O41 180.000 10.0 3 +E52 sp3_sp3_3 N39 C35 C38 O42 180.000 10.0 3 +E52 sp2_sp3_1 C34 N39 C35 C38 120.000 20.0 6 +E52 sp3_sp3_4 C35 C37 O41 HO41 180.000 10.0 3 +E52 sp3_sp3_5 C35 C38 O42 HO42 180.000 10.0 3 +E52 const_15 C3 C4 N21 C8 180.000 0.0 1 +E52 const_16 C3 C4 C5 C6 0.000 0.0 1 +E52 const_17 C4 C5 C6 C1 0.000 0.0 1 +E52 const_18 C4 C5 C9 C8 0.000 0.0 1 +E52 sp2_sp3_2 C14 N22 C7 H7 150.000 20.0 6 +E52 const_19 C9 C8 N21 C4 0.000 0.0 1 +E52 const_20 N21 C8 C9 C5 0.000 0.0 1 +E52 const_21 C11 C10 C8 C9 0.000 0.0 1 +E52 const_22 C12 C13 C9 C5 180.000 0.0 1 +E52 const_23 C8 C10 C11 C12 0.000 0.0 1 +E52 const_24 C8 C10 N20 C15 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -484,55 +533,142 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -E52 chir_01 C29 RU C30 C33 negativ -E52 chir_02 C30 RU C29 C31 positiv -E52 chir_03 C31 RU C30 C32 positiv -E52 chir_04 C32 RU C31 C33 positiv -E52 chir_05 C33 RU C29 C32 negativ -E52 chir_06 C35 C36 C37 C38 negativ +E52 chir_1 C35 N39 C38 C37 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -E52 plan-1 C1 0.020 -E52 plan-1 C2 0.020 -E52 plan-1 C6 0.020 -E52 plan-1 O23 0.020 -E52 plan-1 C3 0.020 -E52 plan-1 H2 0.020 -E52 plan-1 C4 0.020 -E52 plan-1 H3 0.020 -E52 plan-1 C5 0.020 -E52 plan-1 N21 0.020 -E52 plan-1 C9 0.020 -E52 plan-1 H6 0.020 -E52 plan-1 C8 0.020 -E52 plan-1 C13 0.020 -E52 plan-1 C12 0.020 -E52 plan-1 C14 0.020 -E52 plan-1 N22 0.020 -E52 plan-1 O25 0.020 -E52 plan-1 RU 0.020 -E52 plan-1 C7 0.020 -E52 plan-1 C18 0.020 -E52 plan-1 C10 0.020 -E52 plan-1 C11 0.020 -E52 plan-1 C15 0.020 -E52 plan-1 C16 0.020 -E52 plan-1 C17 0.020 -E52 plan-1 N20 0.020 -E52 plan-1 H15 0.020 -E52 plan-1 F 0.020 -E52 plan-1 H17 0.020 -E52 plan-1 O24 0.020 -E52 plan-2 C34 0.020 -E52 plan-2 C30 0.020 -E52 plan-2 N39 0.020 -E52 plan-2 O40 0.020 -E52 plan-2 HN39 0.020 -E52 plan-3 N39 0.020 -E52 plan-3 C34 0.020 -E52 plan-3 C35 0.020 -E52 plan-3 HN39 0.020 +E52 plan-11 RU 0.060 +E52 plan-11 N20 0.060 +E52 plan-11 C10 0.060 +E52 plan-11 C15 0.060 +E52 plan-12 RU 0.060 +E52 plan-12 N21 0.060 +E52 plan-12 C4 0.060 +E52 plan-12 C8 0.060 +E52 plan-1 C1 0.020 +E52 plan-1 C2 0.020 +E52 plan-1 C3 0.020 +E52 plan-1 C4 0.020 +E52 plan-1 C5 0.020 +E52 plan-1 C6 0.020 +E52 plan-1 C9 0.020 +E52 plan-1 H2 0.020 +E52 plan-1 H3 0.020 +E52 plan-1 H6 0.020 +E52 plan-1 N21 0.020 +E52 plan-1 O23 0.020 +E52 plan-2 C10 0.020 +E52 plan-2 C11 0.020 +E52 plan-2 C12 0.020 +E52 plan-2 C13 0.020 +E52 plan-2 C14 0.020 +E52 plan-2 C17 0.020 +E52 plan-2 C18 0.020 +E52 plan-2 C5 0.020 +E52 plan-2 C8 0.020 +E52 plan-2 C9 0.020 +E52 plan-2 N20 0.020 +E52 plan-2 N21 0.020 +E52 plan-3 C10 0.020 +E52 plan-3 C11 0.020 +E52 plan-3 C12 0.020 +E52 plan-3 C15 0.020 +E52 plan-3 C16 0.020 +E52 plan-3 C17 0.020 +E52 plan-3 C8 0.020 +E52 plan-3 F 0.020 +E52 plan-3 H15 0.020 +E52 plan-3 H17 0.020 +E52 plan-3 N20 0.020 +E52 plan-4 C10 0.020 +E52 plan-4 C13 0.020 +E52 plan-4 C3 0.020 +E52 plan-4 C4 0.020 +E52 plan-4 C5 0.020 +E52 plan-4 C6 0.020 +E52 plan-4 C8 0.020 +E52 plan-4 C9 0.020 +E52 plan-4 N21 0.020 +E52 plan-5 C29 0.020 +E52 plan-5 C30 0.020 +E52 plan-5 C31 0.020 +E52 plan-5 C32 0.020 +E52 plan-5 C33 0.020 +E52 plan-5 C34 0.020 +E52 plan-5 H20 0.020 +E52 plan-5 H21 0.020 +E52 plan-5 H22 0.020 +E52 plan-5 H23 0.020 +E52 plan-6 C13 0.020 +E52 plan-6 C14 0.020 +E52 plan-6 N22 0.020 +E52 plan-6 O25 0.020 +E52 plan-7 C12 0.020 +E52 plan-7 C18 0.020 +E52 plan-7 N22 0.020 +E52 plan-7 O24 0.020 +E52 plan-8 C14 0.020 +E52 plan-8 C18 0.020 +E52 plan-8 C7 0.020 +E52 plan-8 N22 0.020 +E52 plan-9 C30 0.020 +E52 plan-9 C34 0.020 +E52 plan-9 N39 0.020 +E52 plan-9 O40 0.020 +E52 plan-10 C34 0.020 +E52 plan-10 C35 0.020 +E52 plan-10 HN39 0.020 +E52 plan-10 N39 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +E52 ring-1 C1 YES +E52 ring-1 C2 YES +E52 ring-1 C3 YES +E52 ring-1 C4 YES +E52 ring-1 C5 YES +E52 ring-1 C6 YES +E52 ring-2 C8 YES +E52 ring-2 C9 YES +E52 ring-2 C10 YES +E52 ring-2 C11 YES +E52 ring-2 C12 YES +E52 ring-2 C13 YES +E52 ring-3 C10 YES +E52 ring-3 C11 YES +E52 ring-3 C15 YES +E52 ring-3 C16 YES +E52 ring-3 C17 YES +E52 ring-3 N20 YES +E52 ring-4 C12 NO +E52 ring-4 C13 NO +E52 ring-4 C14 NO +E52 ring-4 C18 NO +E52 ring-4 N22 NO +E52 ring-5 C4 YES +E52 ring-5 C5 YES +E52 ring-5 C8 YES +E52 ring-5 C9 YES +E52 ring-5 N21 YES +E52 ring-6 C29 YES +E52 ring-6 C30 YES +E52 ring-6 C31 YES +E52 ring-6 C32 YES +E52 ring-6 C33 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +E52 acedrg 311 'dictionary generator' +E52 'acedrg_database' 12 'data source' +E52 rdkit 2019.09.1 'Chemoinformatics tool' +E52 servalcat 0.4.93 'optimization tool' +E52 metalCoord 0.1.63 'metal coordination analysis' diff --git a/e/E5O.cif b/e/E5O.cif new file mode 100644 index 000000000..cde09611c --- /dev/null +++ b/e/E5O.cif @@ -0,0 +1,298 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +E5O E5O . NON-POLYMER 33 17 . + +data_comp_E5O +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +E5O CU CU CU CU 1.00 2.709 7.815 9.874 +E5O C4 C4 C CR6 0 4.961 9.477 9.750 +E5O N4 N4 N NRD6 1 3.634 9.462 9.558 +E5O C1 C1 C CR16 0 3.023 10.577 9.187 +E5O C2 C2 C CR16 0 3.703 11.737 8.996 +E5O N5 N5 N NRD6 0 5.014 11.815 9.170 +E5O C3 C3 C CR6 0 5.699 10.720 9.546 +E5O C5 C5 C CH2 0 7.164 11.055 9.679 +E5O C6 C6 C CH3 0 7.589 11.482 11.071 +E5O C7 C7 C C 0 5.440 8.118 10.162 +E5O N1 N1 N N 1 4.500 7.245 10.245 +E5O C8 C8 C CH3 0 6.886 7.830 10.441 +E5O N2 N2 N N 0 4.677 5.879 10.603 +E5O C9 C9 C C 0 3.687 5.032 10.667 +E5O S S S S1 -1 2.181 5.698 10.289 +E5O N3 N3 N NH0 0 3.916 3.713 11.025 +E5O C10 C10 C CH3 0 2.834 2.700 11.157 +E5O C11 C11 C CH3 0 5.277 3.172 11.306 +E5O H1 H1 H H 0 2.090 10.561 9.053 +E5O H2 H2 H H 0 3.234 12.509 8.733 +E5O H3 H3 H H 0 7.383 11.790 9.065 +E5O H4 H4 H H 0 7.704 10.308 9.362 +E5O H5 H5 H H 0 8.538 11.681 11.075 +E5O H6 H6 H H 0 7.407 10.766 11.700 +E5O H7 H7 H H 0 7.093 12.274 11.333 +E5O H8 H8 H H 0 7.200 8.406 11.148 +E5O H9 H9 H H 0 7.405 7.983 9.641 +E5O H10 H10 H H 0 6.995 6.911 10.715 +E5O H11 H11 H H 0 1.969 3.103 10.992 +E5O H12 H12 H H 0 2.842 2.329 12.059 +E5O H13 H13 H H 0 2.978 1.983 10.513 +E5O H14 H14 H H 0 5.948 3.864 11.193 +E5O H15 H15 H H 0 5.471 2.440 10.691 +E5O H16 H16 H H 0 5.314 2.841 12.222 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +E5O C4 C[6a](C[6a]N[6a]C)(N[6a]C[6a])(CCN){1|C<3>,1|H<1>} +E5O N4 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>} +E5O C1 C[6a](C[6a]N[6a]H)(N[6a]C[6a])(H){2|C<3>} +E5O C2 C[6a](C[6a]N[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>} +E5O N5 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|N<2>} +E5O C3 C[6a](C[6a]N[6a]C)(N[6a]C[6a])(CCHH){1|C<3>,1|H<1>} +E5O C5 C(C[6a]C[6a]N[6a])(CH3)(H)2 +E5O C6 C(CC[6a]HH)(H)3 +E5O C7 C(C[6a]C[6a]N[6a])(CH3)(NN) +E5O N1 N(CC[6a]C)(NC) +E5O C8 C(CC[6a]N)(H)3 +E5O N2 N(CNS)(NC) +E5O C9 C(NCC)(NN)(S) +E5O S S(CNN) +E5O N3 N(CH3)2(CNS) +E5O C10 C(NCC)(H)3 +E5O C11 C(NCC)(H)3 +E5O H1 H(C[6a]C[6a]N[6a]) +E5O H2 H(C[6a]C[6a]N[6a]) +E5O H3 H(CC[6a]CH) +E5O H4 H(CC[6a]CH) +E5O H5 H(CCHH) +E5O H6 H(CCHH) +E5O H7 H(CCHH) +E5O H8 H(CCHH) +E5O H9 H(CCHH) +E5O H10 H(CCHH) +E5O H11 H(CHHN) +E5O H12 H(CHHN) +E5O H13 H(CHHN) +E5O H14 H(CHHN) +E5O H15 H(CHHN) +E5O H16 H(CHHN) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +E5O N4 CU SINGLE n 1.98 0.05 1.98 0.05 +E5O CU S SINGLE n 2.24 0.03 2.24 0.03 +E5O CU N1 SINGLE n 1.98 0.05 1.98 0.05 +E5O C1 C2 DOUBLE y 1.362 0.0100 1.362 0.0100 +E5O C2 N5 SINGLE y 1.327 0.0100 1.327 0.0100 +E5O N4 C1 SINGLE y 1.327 0.0109 1.327 0.0109 +E5O N5 C3 DOUBLE y 1.340 0.0135 1.340 0.0135 +E5O C4 N4 DOUBLE y 1.338 0.0100 1.338 0.0100 +E5O C4 C3 SINGLE y 1.398 0.0200 1.398 0.0200 +E5O C3 C5 SINGLE n 1.503 0.0100 1.503 0.0100 +E5O C4 C7 SINGLE n 1.484 0.0100 1.484 0.0100 +E5O C5 C6 SINGLE n 1.512 0.0200 1.512 0.0200 +E5O C9 S SINGLE n 1.674 0.0190 1.674 0.0190 +E5O C7 N1 DOUBLE n 1.278 0.0100 1.278 0.0100 +E5O N1 N2 SINGLE n 1.406 0.0200 1.406 0.0200 +E5O C7 C8 SINGLE n 1.494 0.0100 1.494 0.0100 +E5O N2 C9 DOUBLE n 1.284 0.0200 1.284 0.0200 +E5O C9 N3 SINGLE n 1.325 0.0200 1.325 0.0200 +E5O N3 C10 SINGLE n 1.450 0.0200 1.450 0.0200 +E5O N3 C11 SINGLE n 1.450 0.0200 1.450 0.0200 +E5O C1 H1 SINGLE n 1.085 0.0150 0.943 0.0196 +E5O C2 H2 SINGLE n 1.085 0.0150 0.941 0.0126 +E5O C5 H3 SINGLE n 1.092 0.0100 0.981 0.0200 +E5O C5 H4 SINGLE n 1.092 0.0100 0.981 0.0200 +E5O C6 H5 SINGLE n 1.092 0.0100 0.970 0.0138 +E5O C6 H6 SINGLE n 1.092 0.0100 0.970 0.0138 +E5O C6 H7 SINGLE n 1.092 0.0100 0.970 0.0138 +E5O C8 H8 SINGLE n 1.092 0.0100 0.966 0.0143 +E5O C8 H9 SINGLE n 1.092 0.0100 0.966 0.0143 +E5O C8 H10 SINGLE n 1.092 0.0100 0.966 0.0143 +E5O C10 H11 SINGLE n 1.092 0.0100 0.973 0.0189 +E5O C10 H12 SINGLE n 1.092 0.0100 0.973 0.0189 +E5O C10 H13 SINGLE n 1.092 0.0100 0.973 0.0189 +E5O C11 H14 SINGLE n 1.092 0.0100 0.973 0.0189 +E5O C11 H15 SINGLE n 1.092 0.0100 0.973 0.0189 +E5O C11 H16 SINGLE n 1.092 0.0100 0.973 0.0189 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +E5O CU N4 C1 121.3760 5.0 +E5O CU N4 C4 121.3760 5.0 +E5O CU S C9 109.47 5.0 +E5O CU N1 C7 121.9790 5.0 +E5O CU N1 N2 121.9790 5.0 +E5O N4 C4 C3 120.989 1.50 +E5O N4 C4 C7 114.078 1.50 +E5O C3 C4 C7 124.933 1.50 +E5O C1 N4 C4 117.248 1.50 +E5O C2 C1 N4 121.995 1.50 +E5O C2 C1 H1 119.285 1.56 +E5O N4 C1 H1 118.720 1.50 +E5O C1 C2 N5 121.995 1.50 +E5O C1 C2 H2 119.285 1.56 +E5O N5 C2 H2 118.720 1.50 +E5O C2 N5 C3 118.051 1.50 +E5O N5 C3 C4 119.720 1.50 +E5O N5 C3 C5 117.747 2.16 +E5O C4 C3 C5 122.532 2.77 +E5O C3 C5 C6 112.756 3.00 +E5O C3 C5 H3 108.956 1.50 +E5O C3 C5 H4 108.956 1.50 +E5O C6 C5 H3 109.226 3.00 +E5O C6 C5 H4 109.226 3.00 +E5O H3 C5 H4 106.738 3.00 +E5O C5 C6 H5 109.516 1.50 +E5O C5 C6 H6 109.516 1.50 +E5O C5 C6 H7 109.516 1.50 +E5O H5 C6 H6 109.418 1.57 +E5O H5 C6 H7 109.418 1.57 +E5O H6 C6 H7 109.418 1.57 +E5O C4 C7 N1 116.034 1.50 +E5O C4 C7 C8 118.934 1.50 +E5O N1 C7 C8 125.032 1.50 +E5O C7 N1 N2 116.042 3.00 +E5O C7 C8 H8 109.478 1.50 +E5O C7 C8 H9 109.478 1.50 +E5O C7 C8 H10 109.478 1.50 +E5O H8 C8 H9 109.365 2.04 +E5O H8 C8 H10 109.365 2.04 +E5O H9 C8 H10 109.365 2.04 +E5O N1 N2 C9 119.278 2.42 +E5O S C9 N2 121.746 3.00 +E5O S C9 N3 120.623 3.00 +E5O N2 C9 N3 117.631 3.00 +E5O C9 N3 C10 122.001 3.00 +E5O C9 N3 C11 122.001 3.00 +E5O C10 N3 C11 115.999 1.63 +E5O N3 C10 H11 109.472 1.50 +E5O N3 C10 H12 109.472 1.50 +E5O N3 C10 H13 109.472 1.50 +E5O H11 C10 H12 109.430 1.62 +E5O H11 C10 H13 109.430 1.62 +E5O H12 C10 H13 109.430 1.62 +E5O N3 C11 H14 109.472 1.50 +E5O N3 C11 H15 109.472 1.50 +E5O N3 C11 H16 109.472 1.50 +E5O H14 C11 H15 109.430 1.62 +E5O H14 C11 H16 109.430 1.62 +E5O H15 C11 H16 109.430 1.62 +E5O N1 CU S 90.0 5.0 +E5O N1 CU N4 90.0 5.0 +E5O S CU N4 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +E5O const_0 C7 C4 N4 C1 180.000 0.0 1 +E5O const_1 C5 C3 C4 C7 0.000 0.0 1 +E5O sp2_sp2_1 N4 C4 C7 N1 0.000 5.0 2 +E5O sp2_sp2_2 S C9 N2 N1 180.000 5.0 2 +E5O sp2_sp2_3 S C9 N3 C10 0.000 5.0 2 +E5O sp2_sp3_1 C9 N3 C10 H11 0.000 20.0 6 +E5O sp2_sp3_2 C9 N3 C11 H14 0.000 20.0 6 +E5O const_2 C2 C1 N4 C4 0.000 0.0 1 +E5O const_3 N4 C1 C2 N5 0.000 0.0 1 +E5O const_4 C1 C2 N5 C3 0.000 0.0 1 +E5O const_5 C5 C3 N5 C2 180.000 0.0 1 +E5O sp2_sp3_3 N5 C3 C5 C6 -90.000 20.0 6 +E5O sp3_sp3_1 C3 C5 C6 H5 180.000 10.0 3 +E5O sp2_sp3_4 N1 C7 C8 H8 180.000 20.0 6 +E5O sp2_sp2_4 C8 C7 N1 N2 0.000 5.0 2 +E5O sp2_sp2_5 C7 N1 N2 C9 180.000 5.0 2 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +E5O plan-5 CU 0.060 +E5O plan-5 N4 0.060 +E5O plan-5 C1 0.060 +E5O plan-5 C4 0.060 +E5O plan-6 CU 0.060 +E5O plan-6 N1 0.060 +E5O plan-6 C7 0.060 +E5O plan-6 N2 0.060 +E5O plan-1 C1 0.020 +E5O plan-1 C2 0.020 +E5O plan-1 C3 0.020 +E5O plan-1 C4 0.020 +E5O plan-1 C5 0.020 +E5O plan-1 C7 0.020 +E5O plan-1 H1 0.020 +E5O plan-1 H2 0.020 +E5O plan-1 N4 0.020 +E5O plan-1 N5 0.020 +E5O plan-2 C4 0.020 +E5O plan-2 C7 0.020 +E5O plan-2 C8 0.020 +E5O plan-2 N1 0.020 +E5O plan-3 C9 0.020 +E5O plan-3 N2 0.020 +E5O plan-3 N3 0.020 +E5O plan-3 S 0.020 +E5O plan-4 C10 0.020 +E5O plan-4 C11 0.020 +E5O plan-4 C9 0.020 +E5O plan-4 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +E5O ring-1 C4 YES +E5O ring-1 N4 YES +E5O ring-1 C1 YES +E5O ring-1 C2 YES +E5O ring-1 N5 YES +E5O ring-1 C3 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +E5O acedrg 312 'dictionary generator' +E5O 'acedrg_database' 12 'data source' +E5O rdkit 2019.09.1 'Chemoinformatics tool' +E5O servalcat 0.4.93 'optimization tool' +E5O metalCoord 0.1.68 'metal coordination analysis' diff --git a/e/EFE.cif b/e/EFE.cif new file mode 100644 index 000000000..515437269 --- /dev/null +++ b/e/EFE.cif @@ -0,0 +1,341 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +EFE EFE "ENANTIO-PYOCHELIN FE(III)" NON-POLYMER 35 21 . + +data_comp_EFE +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +EFE FE3 FE3 FE FE 2.00 60.811 -16.662 -11.259 +EFE C1 C1 C CR6 0 61.950 -14.589 -12.913 +EFE N1 N1 N NRD5 1 62.700 -16.590 -10.958 +EFE O1 O1 O OC -1 61.042 -15.456 -12.789 +EFE S1 S1 S S2 0 65.151 -15.829 -10.596 +EFE C2 C2 C CR16 0 61.651 -13.537 -13.821 +EFE N2 N2 N N30 1 60.751 -17.993 -9.767 +EFE S2 S2 S S2 0 62.297 -19.756 -8.558 +EFE C3 C3 C CR16 0 62.568 -12.534 -14.054 +EFE C4 C4 C CR16 0 63.782 -12.548 -13.413 +EFE C5 C5 C CR16 0 64.098 -13.567 -12.528 +EFE C6 C6 C CR6 0 63.210 -14.623 -12.254 +EFE C12 C12 C CR5 0 63.536 -15.703 -11.307 +EFE C13 C13 C CH2 0 64.557 -17.150 -9.509 +EFE C14 C14 C CH1 0 63.253 -17.664 -10.111 +EFE C15 C15 C CH1 0 62.115 -18.045 -9.161 +EFE C16 C16 C CH2 0 61.253 -20.456 -9.846 +EFE C17 C17 C CH1 0 60.343 -19.297 -10.358 +EFE C18 C18 C CH3 0 59.706 -17.364 -8.946 +EFE C19 C19 C C 0 60.388 -19.190 -11.891 +EFE O20 O20 O O 0 59.708 -20.013 -12.546 +EFE O21 O21 O OC -1 61.098 -18.283 -12.380 +EFE H2 H2 H H 0 60.819 -13.529 -14.261 +EFE H3 H3 H H 0 62.358 -11.838 -14.655 +EFE H4 H4 H H 0 64.406 -11.860 -13.574 +EFE H5 H5 H H 0 64.936 -13.550 -12.103 +EFE H13 H13 H H 0 64.415 -16.806 -8.613 +EFE H13A H13A H H 0 65.210 -17.865 -9.461 +EFE H14 H14 H H 0 63.447 -18.442 -10.688 +EFE H15 H15 H H 0 62.167 -17.448 -8.359 +EFE H16 H16 H H 0 60.707 -21.175 -9.474 +EFE H16A H16A H H 0 61.812 -20.821 -10.560 +EFE H17 H17 H H 0 59.423 -19.524 -10.082 +EFE H18 H18 H H 0 59.553 -17.890 -8.145 +EFE H18A H18A H H 0 58.880 -17.300 -9.452 +EFE H18B H18B H H 0 59.984 -16.471 -8.692 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +EFE C1 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(O){1|C<3>,1|N<2>,1|S<2>,2|H<1>} +EFE N1 N[5](C[5]C[6a]S[5])(C[5]C[5]2H){1|N<3>,1|S<2>,2|C<3>,3|H<1>} +EFE O1 O(C[6a]C[6a]2) +EFE S1 S[5](C[5]C[6a]N[5])(C[5]C[5]HH){1|C<4>,1|H<1>,2|C<3>} +EFE C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +EFE N2 N[5](C[5]C[5]S[5]H)(C[5]C[5]CH)(CH3){1|C<4>,1|N<2>,3|H<1>} +EFE S2 S[5](C[5]C[5]N[5]H)(C[5]C[5]HH){1|C<3>,1|N<2>,2|C<4>,2|H<1>} +EFE C3 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<1>} +EFE C4 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +EFE C5 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|O<1>,1|S<2>} +EFE C6 C[6a](C[5]N[5]S[5])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<3>,2|C<4>,2|H<1>} +EFE C12 C[5](C[6a]C[6a]2)(N[5]C[5])(S[5]C[5]){1|C<4>,1|O<1>,2|C<3>,4|H<1>} +EFE C13 C[5](C[5]C[5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|H<1>,1|N<3>,1|S<2>} +EFE C14 C[5](C[5]N[5]S[5]H)(C[5]S[5]HH)(N[5]C[5])(H){1|C<3>,3|C<4>} +EFE C15 C[5](C[5]C[5]N[5]H)(N[5]C[5]C)(S[5]C[5])(H){1|S<2>,2|C<3>,5|H<1>} +EFE C16 C[5](C[5]N[5]CH)(S[5]C[5])(H)2{1|H<1>,2|C<4>} +EFE C17 C[5](C[5]S[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,1|H<1>} +EFE C18 C(N[5]C[5]2)(H)3 +EFE C19 C(C[5]C[5]N[5]H)(O)2 +EFE O20 O(CC[5]O) +EFE O21 O(CC[5]O) +EFE H2 H(C[6a]C[6a]2) +EFE H3 H(C[6a]C[6a]2) +EFE H4 H(C[6a]C[6a]2) +EFE H5 H(C[6a]C[6a]2) +EFE H13 H(C[5]C[5]S[5]H) +EFE H13A H(C[5]C[5]S[5]H) +EFE H14 H(C[5]C[5]2N[5]) +EFE H15 H(C[5]C[5]N[5]S[5]) +EFE H16 H(C[5]C[5]S[5]H) +EFE H16A H(C[5]C[5]S[5]H) +EFE H17 H(C[5]C[5]N[5]C) +EFE H18 H(CN[5]HH) +EFE H18A H(CN[5]HH) +EFE H18B H(CN[5]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +EFE N1 FE3 SINGLE n 1.98 0.04 1.98 0.04 +EFE O1 FE3 SINGLE n 1.98 0.06 1.98 0.06 +EFE N2 FE3 SINGLE n 1.98 0.04 1.98 0.04 +EFE FE3 O21 SINGLE n 2.000 0.04 2.000 0.04 +EFE C1 O1 SINGLE n 1.255 0.0200 1.255 0.0200 +EFE C1 C2 DOUBLE y 1.424 0.0147 1.424 0.0147 +EFE C1 C6 SINGLE y 1.403 0.0200 1.403 0.0200 +EFE N1 C12 DOUBLE n 1.267 0.0112 1.267 0.0112 +EFE N1 C14 SINGLE n 1.475 0.0100 1.475 0.0100 +EFE S1 C12 SINGLE n 1.767 0.0100 1.767 0.0100 +EFE S1 C13 SINGLE n 1.812 0.0100 1.812 0.0100 +EFE C2 C3 SINGLE y 1.382 0.0125 1.382 0.0125 +EFE N2 C15 SINGLE n 1.454 0.0200 1.454 0.0200 +EFE N2 C17 SINGLE n 1.470 0.0121 1.470 0.0121 +EFE N2 C18 SINGLE n 1.460 0.0100 1.460 0.0100 +EFE S2 C15 SINGLE n 1.830 0.0192 1.830 0.0192 +EFE S2 C16 SINGLE n 1.800 0.0100 1.800 0.0100 +EFE C3 C4 DOUBLE y 1.376 0.0151 1.376 0.0151 +EFE C4 C5 SINGLE y 1.385 0.0102 1.385 0.0102 +EFE C5 C6 DOUBLE y 1.399 0.0110 1.399 0.0110 +EFE C6 C12 SINGLE n 1.464 0.0100 1.464 0.0100 +EFE C13 C14 SINGLE n 1.520 0.0123 1.520 0.0123 +EFE C14 C15 SINGLE n 1.518 0.0129 1.518 0.0129 +EFE C16 C17 SINGLE n 1.546 0.0174 1.546 0.0174 +EFE C17 C19 SINGLE n 1.536 0.0100 1.536 0.0100 +EFE C19 O20 DOUBLE n 1.252 0.0117 1.252 0.0117 +EFE C19 O21 SINGLE n 1.252 0.0117 1.252 0.0117 +EFE C2 H2 SINGLE n 1.085 0.0150 0.941 0.0175 +EFE C3 H3 SINGLE n 1.085 0.0150 0.944 0.0172 +EFE C4 H4 SINGLE n 1.085 0.0150 0.943 0.0175 +EFE C5 H5 SINGLE n 1.085 0.0150 0.942 0.0155 +EFE C13 H13 SINGLE n 1.092 0.0100 0.970 0.0100 +EFE C13 H13A SINGLE n 1.092 0.0100 0.970 0.0100 +EFE C14 H14 SINGLE n 1.092 0.0100 0.988 0.0162 +EFE C15 H15 SINGLE n 1.092 0.0100 0.997 0.0200 +EFE C16 H16 SINGLE n 1.092 0.0100 0.977 0.0101 +EFE C16 H16A SINGLE n 1.092 0.0100 0.977 0.0101 +EFE C17 H17 SINGLE n 1.092 0.0100 0.986 0.0125 +EFE C18 H18 SINGLE n 1.092 0.0100 0.968 0.0168 +EFE C18 H18A SINGLE n 1.092 0.0100 0.968 0.0168 +EFE C18 H18B SINGLE n 1.092 0.0100 0.968 0.0168 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +EFE FE3 N1 C12 125.5025 5.0 +EFE FE3 N1 C14 125.5025 5.0 +EFE FE3 O1 C1 109.47 5.0 +EFE FE3 N2 C15 109.47 5.0 +EFE FE3 N2 C17 109.47 5.0 +EFE FE3 N2 C18 109.47 5.0 +EFE FE3 O21 C19 109.47 5.0 +EFE O1 C1 C2 119.378 2.94 +EFE O1 C1 C6 120.799 3.00 +EFE C2 C1 C6 119.823 1.50 +EFE C12 N1 C14 108.995 3.00 +EFE C12 S1 C13 90.051 1.50 +EFE C1 C2 C3 120.377 1.50 +EFE C1 C2 H2 119.396 1.50 +EFE C3 C2 H2 120.226 1.50 +EFE C15 N2 C17 108.354 3.00 +EFE C15 N2 C18 114.914 3.00 +EFE C17 N2 C18 112.627 1.50 +EFE C15 S2 C16 93.435 2.35 +EFE C2 C3 C4 120.124 1.50 +EFE C2 C3 H3 119.743 1.50 +EFE C4 C3 H3 120.133 1.50 +EFE C3 C4 C5 119.736 1.50 +EFE C3 C4 H4 120.218 1.50 +EFE C5 C4 H4 120.046 1.50 +EFE C4 C5 C6 121.002 1.50 +EFE C4 C5 H5 119.757 1.50 +EFE C6 C5 H5 119.241 1.50 +EFE C1 C6 C5 118.937 2.74 +EFE C1 C6 C12 120.575 2.10 +EFE C5 C6 C12 120.488 2.73 +EFE N1 C12 S1 117.694 1.50 +EFE N1 C12 C6 122.971 1.50 +EFE S1 C12 C6 119.334 1.50 +EFE S1 C13 C14 107.107 3.00 +EFE S1 C13 H13 110.497 1.50 +EFE S1 C13 H13A 110.497 1.50 +EFE C14 C13 H13 110.505 1.50 +EFE C14 C13 H13A 110.505 1.50 +EFE H13 C13 H13A 108.541 1.50 +EFE N1 C14 C13 105.179 3.00 +EFE N1 C14 C15 108.813 3.00 +EFE N1 C14 H14 108.892 1.50 +EFE C13 C14 C15 114.334 3.00 +EFE C13 C14 H14 110.448 1.99 +EFE C15 C14 H14 110.510 3.00 +EFE N2 C15 S2 106.148 2.71 +EFE N2 C15 C14 110.595 3.00 +EFE N2 C15 H15 110.724 1.73 +EFE S2 C15 C14 110.693 3.00 +EFE S2 C15 H15 108.102 1.85 +EFE C14 C15 H15 110.010 2.80 +EFE S2 C16 C17 104.868 1.50 +EFE S2 C16 H16 110.191 2.28 +EFE S2 C16 H16A 110.191 2.28 +EFE C17 C16 H16 110.968 3.00 +EFE C17 C16 H16A 110.968 3.00 +EFE H16 C16 H16A 109.235 2.19 +EFE N2 C17 C16 103.019 3.00 +EFE N2 C17 C19 111.233 3.00 +EFE N2 C17 H17 109.516 1.50 +EFE C16 C17 C19 112.316 3.00 +EFE C16 C17 H17 109.842 3.00 +EFE C19 C17 H17 109.588 1.50 +EFE N2 C18 H18 109.529 1.50 +EFE N2 C18 H18A 109.529 1.50 +EFE N2 C18 H18B 109.529 1.50 +EFE H18 C18 H18A 109.447 1.93 +EFE H18 C18 H18B 109.447 1.93 +EFE H18A C18 H18B 109.447 1.93 +EFE C17 C19 O20 117.202 3.00 +EFE C17 C19 O21 117.202 3.00 +EFE O20 C19 O21 125.597 1.52 +EFE N1 FE3 O1 90.0 5.0 +EFE N1 FE3 N2 90.0 5.0 +EFE O1 FE3 N2 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +EFE const_0 O1 C1 C6 C5 180.000 0.0 1 +EFE const_1 O1 C1 C2 C3 180.000 0.0 1 +EFE sp2_sp2_1 N1 C12 C6 C1 180.000 5.0 2 +EFE sp3_sp3_1 S1 C13 C14 N1 -60.000 10.0 3 +EFE sp3_sp3_2 N1 C14 C15 N2 180.000 10.0 3 +EFE sp3_sp3_3 S2 C16 C17 C19 60.000 10.0 3 +EFE sp2_sp3_1 O20 C19 C17 N2 0.000 20.0 6 +EFE sp2_sp2_2 S1 C12 N1 C14 0.000 5.0 1 +EFE sp2_sp3_2 C12 N1 C14 C13 0.000 20.0 6 +EFE sp2_sp2_3 N1 C12 S1 C13 0.000 5.0 1 +EFE sp2_sp3_3 C14 C13 S1 C12 60.000 20.0 3 +EFE const_2 C1 C2 C3 C4 0.000 0.0 1 +EFE sp3_sp3_4 S2 C15 N2 C18 180.000 10.0 3 +EFE sp3_sp3_5 C19 C17 N2 C18 180.000 10.0 3 +EFE sp3_sp3_6 H18 C18 N2 C15 -60.000 10.0 3 +EFE sp3_sp3_7 N2 C15 S2 C16 -60.000 10.0 3 +EFE sp3_sp3_8 C17 C16 S2 C15 60.000 10.0 3 +EFE const_3 C2 C3 C4 C5 0.000 0.0 1 +EFE const_4 C3 C4 C5 C6 0.000 0.0 1 +EFE const_5 C4 C5 C6 C1 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +EFE chir_1 N2 C15 C17 C18 both +EFE chir_2 C14 N1 C15 C13 positive +EFE chir_3 C15 S2 N2 C14 positive +EFE chir_4 C17 N2 C16 C19 positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +EFE plan-4 FE3 0.060 +EFE plan-4 N1 0.060 +EFE plan-4 C12 0.060 +EFE plan-4 C14 0.060 +EFE plan-1 C1 0.020 +EFE plan-1 C12 0.020 +EFE plan-1 C2 0.020 +EFE plan-1 C3 0.020 +EFE plan-1 C4 0.020 +EFE plan-1 C5 0.020 +EFE plan-1 C6 0.020 +EFE plan-1 H2 0.020 +EFE plan-1 H3 0.020 +EFE plan-1 H4 0.020 +EFE plan-1 H5 0.020 +EFE plan-1 O1 0.020 +EFE plan-2 C12 0.020 +EFE plan-2 C6 0.020 +EFE plan-2 N1 0.020 +EFE plan-2 S1 0.020 +EFE plan-3 C17 0.020 +EFE plan-3 C19 0.020 +EFE plan-3 O20 0.020 +EFE plan-3 O21 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +EFE ring-1 C1 YES +EFE ring-1 C2 YES +EFE ring-1 C3 YES +EFE ring-1 C4 YES +EFE ring-1 C5 YES +EFE ring-1 C6 YES +EFE ring-2 N1 NO +EFE ring-2 S1 NO +EFE ring-2 C12 NO +EFE ring-2 C13 NO +EFE ring-2 C14 NO +EFE ring-3 N2 NO +EFE ring-3 S2 NO +EFE ring-3 C15 NO +EFE ring-3 C16 NO +EFE ring-3 C17 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +EFE acedrg 311 'dictionary generator' +EFE 'acedrg_database' 12 'data source' +EFE rdkit 2019.09.1 'Chemoinformatics tool' +EFE servalcat 0.4.93 'optimization tool' +EFE metalCoord 0.1.63 'metal coordination analysis' diff --git a/e/EFK.cif b/e/EFK.cif new file mode 100644 index 000000000..4bdba4262 --- /dev/null +++ b/e/EFK.cif @@ -0,0 +1,69 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +EFK EFK oxidanyl(oxidanylidene)molybdenum NON-POLYMER 3 2 . + +data_comp_EFK +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +EFK MO MO MO MO 3.00 -5.529 -2.441 -17.318 +EFK OT1 OT1 O O -1 -3.955 -1.934 -17.453 +EFK OT2 OT2 O O -1 -5.856 -1.828 -18.826 +EFK H1 H1 H H 0 -6.714 -1.782 -18.939 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +EFK OT1 O +EFK OT2 O(H) +EFK H1 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +EFK OT2 MO SINGLE n 1.66 0.02 1.66 0.02 +EFK MO OT1 SINGLE n 1.66 0.02 1.66 0.02 +EFK OT2 H1 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +EFK MO OT2 H1 109.47 5.0 +EFK OT2 MO OT1 90.0 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +EFK acedrg 311 'dictionary generator' +EFK 'acedrg_database' 12 'data source' +EFK rdkit 2019.09.1 'Chemoinformatics tool' +EFK servalcat 0.4.93 'optimization tool' +EFK metalCoord 0.1.63 'metal coordination analysis' diff --git a/e/EL9.cif b/e/EL9.cif new file mode 100644 index 000000000..d6df4fb29 --- /dev/null +++ b/e/EL9.cif @@ -0,0 +1,398 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +EL9 EL9 "cyclometalated-carbene platinum(II) complex" NON-POLYMER 41 26 . + +data_comp_EL9 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +EL9 PT1 PT1 PT PT 3.00 10.013 -24.045 -1.719 +EL9 N1 N1 N NRD6 1 10.446 -24.096 -3.864 +EL9 C2 C2 C CR16 0 12.694 -22.924 -0.705 +EL9 C3 C3 C CR6 0 14.042 -22.680 -0.834 +EL9 C4 C4 C CR16 0 14.648 -22.695 -2.065 +EL9 C5 C5 C CR6 0 13.879 -22.958 -3.179 +EL9 C6 C6 C CR6 0 12.518 -23.232 -3.058 +EL9 F2 F2 F F 0 14.521 -22.982 -4.373 +EL9 F1 F1 F F 0 14.788 -22.410 0.271 +EL9 C1 C1 C CR6 -1 11.911 -23.230 -1.806 +EL9 C7 C7 C CR6 0 11.614 -23.520 -4.212 +EL9 C8 C8 C CR16 0 11.844 -23.106 -5.525 +EL9 C9 C9 C CR16 0 10.916 -23.395 -6.503 +EL9 C10 C10 C CR16 0 9.759 -24.043 -6.158 +EL9 C11 C11 C CR16 0 9.577 -24.394 -4.842 +EL9 C12 C12 C CSP -2 9.565 -24.812 0.181 +EL9 N3 N3 N NH0 0 10.134 -25.302 1.343 +EL9 C15 C15 C CH3 0 11.570 -25.390 1.603 +EL9 C14 C14 C CR15 0 9.163 -25.684 2.197 +EL9 C13 C13 C CR15 0 7.978 -25.464 1.618 +EL9 N2 N2 N NR5 0 8.223 -24.924 0.365 +EL9 C16 C16 C CR6 0 7.259 -24.526 -0.628 +EL9 N4 N4 N NRD6 1 7.820 -23.981 -1.698 +EL9 C20 C20 C CR16 0 6.979 -23.570 -2.663 +EL9 C19 C19 C CR16 0 5.619 -23.732 -2.611 +EL9 C18 C18 C CR16 0 5.071 -24.324 -1.496 +EL9 C17 C17 C CR16 0 5.898 -24.742 -0.472 +EL9 H2 H2 H H 0 12.315 -22.905 0.153 +EL9 H4 H4 H H 0 15.556 -22.525 -2.149 +EL9 H8 H8 H H 0 12.639 -22.664 -5.754 +EL9 H9 H9 H H 0 11.075 -23.147 -7.399 +EL9 H10 H10 H H 0 9.107 -24.249 -6.807 +EL9 H11 H11 H H 0 8.779 -24.833 -4.603 +EL9 H15 H15 H H 0 11.737 -26.011 2.329 +EL9 H9L H9L H H 0 11.908 -24.516 1.848 +EL9 H9M H9M H H 0 12.026 -25.700 0.807 +EL9 H14 H14 H H 0 9.306 -26.047 3.056 +EL9 H13 H13 H H 0 7.134 -25.641 2.001 +EL9 H20 H20 H H 0 7.348 -23.167 -3.430 +EL9 H19 H19 H H 0 5.071 -23.440 -3.321 +EL9 H18 H18 H H 0 4.137 -24.445 -1.429 +EL9 H17 H17 H H 0 5.543 -25.153 0.307 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +EL9 N1 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>} +EL9 C2 C[6a](C[6a]C[6a]F)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +EL9 C3 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|F<1>} +EL9 C4 C[6a](C[6a]C[6a]F)2(H){1|C<2>,1|C<3>,1|H<1>} +EL9 C5 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(F){1|F<1>,1|N<2>,2|C<3>} +EL9 C6 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]F)(C[6a]C[6a]){3|C<3>,3|H<1>} +EL9 F2 F(C[6a]C[6a]2) +EL9 F1 F(C[6a]C[6a]2) +EL9 C1 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|F<1>} +EL9 C7 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|F<1>,2|H<1>,3|C<3>} +EL9 C8 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +EL9 C9 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +EL9 C10 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +EL9 C11 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +EL9 C12 C[5](N[5]C[6a]C[5])(N[5]C[5]C){1|C<3>,1|N<2>,2|H<1>} +EL9 N3 N[5](C[5]C[5]H)(C[5]N[5])(CH3){1|C<3>,1|H<1>} +EL9 C15 C(N[5]C[5]2)(H)3 +EL9 C14 C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<3>} +EL9 C13 C[5](N[5]C[6a]C[5])(C[5]N[5]H)(H){1|C<3>,1|C<4>,1|N<2>} +EL9 N2 N[5](C[6a]C[6a]N[6a])(C[5]C[5]H)(C[5]N[5]){1|C<4>,2|C<3>,2|H<1>} +EL9 C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(N[5]C[5]2){1|N<3>,2|C<3>,3|H<1>} +EL9 N4 N[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>} +EL9 C20 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +EL9 C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +EL9 C18 C[6a](C[6a]C[6a]H)2(H){1|H<1>,1|N<2>,1|N<3>} +EL9 C17 C[6a](C[6a]N[6a]N[5])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +EL9 H2 H(C[6a]C[6a]2) +EL9 H4 H(C[6a]C[6a]2) +EL9 H8 H(C[6a]C[6a]2) +EL9 H9 H(C[6a]C[6a]2) +EL9 H10 H(C[6a]C[6a]2) +EL9 H11 H(C[6a]C[6a]N[6a]) +EL9 H15 H(CN[5]HH) +EL9 H9L H(CN[5]HH) +EL9 H9M H(CN[5]HH) +EL9 H14 H(C[5]C[5]N[5]) +EL9 H13 H(C[5]C[5]N[5]) +EL9 H20 H(C[6a]C[6a]N[6a]) +EL9 H19 H(C[6a]C[6a]2) +EL9 H18 H(C[6a]C[6a]2) +EL9 H17 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +EL9 N1 PT1 SINGLE n 2.09 0.05 2.09 0.05 +EL9 C1 PT1 SINGLE n 1.98 0.04 1.98 0.04 +EL9 PT1 C12 SINGLE n 1.98 0.04 1.98 0.04 +EL9 N4 PT1 SINGLE n 2.09 0.05 2.09 0.05 +EL9 N1 C7 DOUBLE y 1.348 0.0131 1.348 0.0131 +EL9 N1 C11 SINGLE y 1.341 0.0161 1.341 0.0161 +EL9 C2 C3 DOUBLE y 1.376 0.0108 1.376 0.0108 +EL9 C2 C1 SINGLE y 1.391 0.0200 1.391 0.0200 +EL9 C3 C4 SINGLE y 1.372 0.0100 1.372 0.0100 +EL9 C3 F1 SINGLE n 1.360 0.0122 1.360 0.0122 +EL9 C4 C5 DOUBLE y 1.378 0.0100 1.378 0.0100 +EL9 C5 C6 SINGLE y 1.386 0.0104 1.386 0.0104 +EL9 C5 F2 SINGLE n 1.356 0.0143 1.356 0.0143 +EL9 C6 C1 DOUBLE y 1.391 0.0200 1.391 0.0200 +EL9 C6 C7 SINGLE n 1.488 0.0100 1.488 0.0100 +EL9 C7 C8 SINGLE y 1.389 0.0116 1.389 0.0116 +EL9 C8 C9 DOUBLE y 1.380 0.0125 1.380 0.0125 +EL9 C9 C10 SINGLE y 1.373 0.0140 1.373 0.0140 +EL9 C10 C11 DOUBLE y 1.376 0.0147 1.376 0.0147 +EL9 C12 N3 SINGLE y 1.362 0.0200 1.362 0.0200 +EL9 N3 C15 SINGLE n 1.463 0.0100 1.463 0.0100 +EL9 N3 C14 SINGLE y 1.343 0.0143 1.343 0.0143 +EL9 C14 C13 DOUBLE y 1.339 0.0150 1.339 0.0150 +EL9 C13 N2 SINGLE y 1.385 0.0130 1.385 0.0130 +EL9 N2 C16 SINGLE n 1.430 0.0200 1.430 0.0200 +EL9 C16 N4 DOUBLE y 1.326 0.0123 1.326 0.0123 +EL9 C16 C17 SINGLE y 1.378 0.0148 1.378 0.0148 +EL9 N4 C20 SINGLE y 1.343 0.0124 1.343 0.0124 +EL9 C20 C19 DOUBLE y 1.373 0.0197 1.373 0.0197 +EL9 C19 C18 SINGLE y 1.379 0.0142 1.379 0.0142 +EL9 C18 C17 DOUBLE y 1.383 0.0178 1.383 0.0178 +EL9 C12 N2 SINGLE y 1.362 0.0200 1.362 0.0200 +EL9 C2 H2 SINGLE n 1.085 0.0150 0.943 0.0200 +EL9 C4 H4 SINGLE n 1.085 0.0150 0.927 0.0200 +EL9 C8 H8 SINGLE n 1.085 0.0150 0.943 0.0188 +EL9 C9 H9 SINGLE n 1.085 0.0150 0.943 0.0195 +EL9 C10 H10 SINGLE n 1.085 0.0150 0.943 0.0187 +EL9 C11 H11 SINGLE n 1.085 0.0150 0.944 0.0200 +EL9 C15 H15 SINGLE n 1.092 0.0100 0.969 0.0154 +EL9 C15 H9L SINGLE n 1.092 0.0100 0.969 0.0154 +EL9 C15 H9M SINGLE n 1.092 0.0100 0.969 0.0154 +EL9 C14 H14 SINGLE n 1.085 0.0150 0.944 0.0137 +EL9 C13 H13 SINGLE n 1.085 0.0150 0.944 0.0137 +EL9 C20 H20 SINGLE n 1.085 0.0150 0.943 0.0175 +EL9 C19 H19 SINGLE n 1.085 0.0150 0.943 0.0187 +EL9 C18 H18 SINGLE n 1.085 0.0150 0.944 0.0187 +EL9 C17 H17 SINGLE n 1.085 0.0150 0.950 0.0100 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +EL9 PT1 N1 C7 121.0725 5.0 +EL9 PT1 N1 C11 121.0725 5.0 +EL9 PT1 C1 C2 119.6745 5.0 +EL9 PT1 C1 C6 119.6745 5.0 +EL9 PT1 C12 N3 125.7385 5.0 +EL9 PT1 C12 N2 125.7385 5.0 +EL9 PT1 N4 C16 121.8950 5.0 +EL9 PT1 N4 C20 121.8950 5.0 +EL9 C7 N1 C11 117.855 1.50 +EL9 C3 C2 C1 120.651 1.63 +EL9 C3 C2 H2 118.985 1.50 +EL9 C1 C2 H2 120.364 1.50 +EL9 C2 C3 C4 119.875 1.50 +EL9 C2 C3 F1 120.542 2.71 +EL9 C4 C3 F1 119.583 1.50 +EL9 C3 C4 C5 117.517 1.50 +EL9 C3 C4 H4 121.329 1.50 +EL9 C5 C4 H4 121.154 1.50 +EL9 C4 C5 C6 120.656 1.61 +EL9 C4 C5 F2 118.608 1.50 +EL9 C6 C5 F2 120.735 1.50 +EL9 C5 C6 C1 120.651 1.63 +EL9 C5 C6 C7 119.792 1.50 +EL9 C1 C6 C7 119.557 2.44 +EL9 C2 C1 C6 120.651 3.00 +EL9 N1 C7 C6 116.843 1.81 +EL9 N1 C7 C8 121.448 1.50 +EL9 C6 C7 C8 121.708 1.50 +EL9 C7 C8 C9 119.290 1.50 +EL9 C7 C8 H8 120.202 1.50 +EL9 C9 C8 H8 120.508 1.50 +EL9 C8 C9 C10 119.268 1.50 +EL9 C8 C9 H9 120.272 1.50 +EL9 C10 C9 H9 120.459 1.50 +EL9 C9 C10 C11 118.490 1.50 +EL9 C9 C10 H10 120.818 1.50 +EL9 C11 C10 H10 120.683 1.50 +EL9 N1 C11 C10 123.660 1.50 +EL9 N1 C11 H11 117.868 1.86 +EL9 C10 C11 H11 118.470 1.50 +EL9 N3 C12 N2 108.523 3.00 +EL9 C12 N3 C15 123.844 3.00 +EL9 C12 N3 C14 108.523 3.00 +EL9 C15 N3 C14 127.633 1.61 +EL9 N3 C15 H15 109.806 3.00 +EL9 N3 C15 H9L 109.806 3.00 +EL9 N3 C15 H9M 109.806 3.00 +EL9 H15 C15 H9L 109.447 1.93 +EL9 H15 C15 H9M 109.447 1.93 +EL9 H9L C15 H9M 109.447 1.93 +EL9 N3 C14 C13 107.274 1.50 +EL9 N3 C14 H14 126.141 2.56 +EL9 C13 C14 H14 126.585 1.50 +EL9 C14 C13 N2 107.156 1.50 +EL9 C14 C13 H13 126.279 1.50 +EL9 N2 C13 H13 126.565 1.50 +EL9 C13 N2 C16 125.810 1.50 +EL9 C13 N2 C12 108.523 3.00 +EL9 C16 N2 C12 125.667 2.93 +EL9 N2 C16 N4 114.415 1.50 +EL9 N2 C16 C17 120.735 1.50 +EL9 N4 C16 C17 124.849 1.50 +EL9 C16 N4 C20 116.210 1.50 +EL9 N4 C20 C19 123.678 1.50 +EL9 N4 C20 H20 118.016 1.50 +EL9 C19 C20 H20 118.306 1.50 +EL9 C20 C19 C18 118.611 1.50 +EL9 C20 C19 H19 120.627 1.50 +EL9 C18 C19 H19 120.762 1.50 +EL9 C19 C18 C17 119.560 1.50 +EL9 C19 C18 H18 120.386 1.50 +EL9 C17 C18 H18 120.055 1.50 +EL9 C16 C17 C18 117.092 1.57 +EL9 C16 C17 H17 121.496 1.50 +EL9 C18 C17 H17 121.411 1.50 +EL9 N1 PT1 C1 92.34 6.51 +EL9 N1 PT1 C12 174.21 5.56 +EL9 N1 PT1 N4 84.16 8.28 +EL9 C1 PT1 C12 91.35 5.19 +EL9 C1 PT1 N4 174.21 5.56 +EL9 C12 PT1 N4 92.34 6.51 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +EL9 const_0 C10 C11 N1 C7 0.000 0.0 1 +EL9 const_1 C6 C7 N1 C11 180.000 0.0 1 +EL9 const_2 C7 C8 C9 C10 0.000 0.0 1 +EL9 const_3 C11 C10 C9 C8 0.000 0.0 1 +EL9 const_4 C9 C10 C11 N1 0.000 0.0 1 +EL9 const_5 N2 C12 N3 C15 180.000 0.0 1 +EL9 const_6 N3 C12 N2 C13 0.000 0.0 1 +EL9 sp2_sp3_1 C12 N3 C15 H15 150.000 20.0 6 +EL9 const_7 C13 C14 N3 C15 180.000 0.0 1 +EL9 const_8 N2 C13 C14 N3 0.000 0.0 1 +EL9 const_9 C14 C13 N2 C16 180.000 0.0 1 +EL9 sp2_sp2_1 N4 C16 N2 C13 0.000 5.0 2 +EL9 const_10 C1 C2 C3 F1 180.000 0.0 1 +EL9 const_11 C6 C1 C2 C3 0.000 0.0 1 +EL9 const_12 N2 C16 N4 C20 180.000 0.0 1 +EL9 const_13 N2 C16 C17 C18 180.000 0.0 1 +EL9 const_14 C19 C20 N4 C16 0.000 0.0 1 +EL9 const_15 C18 C19 C20 N4 0.000 0.0 1 +EL9 const_16 C17 C18 C19 C20 0.000 0.0 1 +EL9 const_17 C16 C17 C18 C19 0.000 0.0 1 +EL9 const_18 F1 C3 C4 C5 180.000 0.0 1 +EL9 const_19 C3 C4 C5 F2 180.000 0.0 1 +EL9 const_20 F2 C5 C6 C1 180.000 0.0 1 +EL9 const_21 C2 C1 C6 C5 0.000 0.0 1 +EL9 sp2_sp2_2 C5 C6 C7 N1 0.000 5.0 2 +EL9 const_22 N1 C7 C8 C9 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +EL9 plan-5 PT1 0.060 +EL9 plan-5 N1 0.060 +EL9 plan-5 C7 0.060 +EL9 plan-5 C11 0.060 +EL9 plan-6 PT1 0.060 +EL9 plan-6 C1 0.060 +EL9 plan-6 C2 0.060 +EL9 plan-6 C6 0.060 +EL9 plan-7 PT1 0.060 +EL9 plan-7 C12 0.060 +EL9 plan-7 N3 0.060 +EL9 plan-7 N2 0.060 +EL9 plan-8 PT1 0.060 +EL9 plan-8 N4 0.060 +EL9 plan-8 C16 0.060 +EL9 plan-8 C20 0.060 +EL9 plan-1 C10 0.020 +EL9 plan-1 C11 0.020 +EL9 plan-1 C6 0.020 +EL9 plan-1 C7 0.020 +EL9 plan-1 C8 0.020 +EL9 plan-1 C9 0.020 +EL9 plan-1 H10 0.020 +EL9 plan-1 H11 0.020 +EL9 plan-1 H8 0.020 +EL9 plan-1 H9 0.020 +EL9 plan-1 N1 0.020 +EL9 plan-2 C12 0.020 +EL9 plan-2 C13 0.020 +EL9 plan-2 C14 0.020 +EL9 plan-2 C15 0.020 +EL9 plan-2 C16 0.020 +EL9 plan-2 H13 0.020 +EL9 plan-2 H14 0.020 +EL9 plan-2 N2 0.020 +EL9 plan-2 N3 0.020 +EL9 plan-3 C1 0.020 +EL9 plan-3 C2 0.020 +EL9 plan-3 C3 0.020 +EL9 plan-3 C4 0.020 +EL9 plan-3 C5 0.020 +EL9 plan-3 C6 0.020 +EL9 plan-3 C7 0.020 +EL9 plan-3 F1 0.020 +EL9 plan-3 F2 0.020 +EL9 plan-3 H2 0.020 +EL9 plan-3 H4 0.020 +EL9 plan-4 C16 0.020 +EL9 plan-4 C17 0.020 +EL9 plan-4 C18 0.020 +EL9 plan-4 C19 0.020 +EL9 plan-4 C20 0.020 +EL9 plan-4 H17 0.020 +EL9 plan-4 H18 0.020 +EL9 plan-4 H19 0.020 +EL9 plan-4 H20 0.020 +EL9 plan-4 N2 0.020 +EL9 plan-4 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +EL9 ring-1 N1 YES +EL9 ring-1 C7 YES +EL9 ring-1 C8 YES +EL9 ring-1 C9 YES +EL9 ring-1 C10 YES +EL9 ring-1 C11 YES +EL9 ring-2 C12 NO +EL9 ring-2 N3 NO +EL9 ring-2 C14 NO +EL9 ring-2 C13 NO +EL9 ring-2 N2 NO +EL9 ring-3 C2 YES +EL9 ring-3 C3 YES +EL9 ring-3 C4 YES +EL9 ring-3 C5 YES +EL9 ring-3 C6 YES +EL9 ring-3 C1 YES +EL9 ring-4 C16 YES +EL9 ring-4 N4 YES +EL9 ring-4 C20 YES +EL9 ring-4 C19 YES +EL9 ring-4 C18 YES +EL9 ring-4 C17 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +EL9 acedrg 311 'dictionary generator' +EL9 'acedrg_database' 12 'data source' +EL9 rdkit 2019.09.1 'Chemoinformatics tool' +EL9 servalcat 0.4.93 'optimization tool' +EL9 metalCoord 0.1.63 'metal coordination analysis' diff --git a/e/ELJ.cif b/e/ELJ.cif index 95769481a..e7e113939 100644 --- a/e/ELJ.cif +++ b/e/ELJ.cif @@ -7,138 +7,195 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ELJ ELJ 'chlorido(eta-6-p-cymene)(N-phenyl-2-' NON-POLYMER 51 27 . +ELJ ELJ chlorido(eta-6-p-cymene)(N-phenyl-2-pyridinecarbothioamide)osmium(II) NON-POLYMER 50 26 . data_comp_ELJ loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ELJ C1 C CR16 0 -30.163 -20.839 22.493 -ELJ C2 C CR16 0.000 -30.799 -20.808 21.263 -ELJ C3 C CR16 0.000 -32.130 -20.435 21.216 -ELJ C4 C CR16 0.000 -32.782 -20.099 22.407 -ELJ C5 C CR56 0.000 -32.094 -20.145 23.619 -ELJ C6 C CR5 0.000 -32.705 -19.809 24.945 -ELJ N1 N N 0.000 -30.777 -20.516 23.656 -ELJ C7 C CR6 0.000 -34.750 -19.381 26.295 -ELJ S1 S S 0.000 -31.690 -19.697 26.296 -ELJ OS1 OS OS 0.000 -29.707 -20.596 25.470 -ELJ C8 C CR16 0.000 -35.069 -18.085 26.698 -ELJ C9 C CR16 0.000 -35.772 -17.869 27.879 -ELJ C10 C CR16 0.000 -36.159 -18.959 28.667 -ELJ C11 C CR16 0.000 -35.847 -20.257 28.272 -ELJ C12 C CR16 0.000 -35.137 -20.456 27.081 -ELJ C13 C CR6 0.000 -30.305 -22.551 26.290 -ELJ C14 C CH1 0.000 -29.843 -21.707 27.354 -ELJ C15 C CH1 0.000 -28.580 -21.114 27.279 -ELJ C16 C CR6 0.000 -27.698 -21.319 26.160 -ELJ C17 C CH1 0.000 -28.162 -22.140 25.124 -ELJ N2 N NH2 0.000 -34.016 -19.620 25.064 -ELJ C18 C CH1 0.000 -29.442 -22.747 25.177 -ELJ C19 C CH3 0.000 -31.663 -23.190 26.354 -ELJ C20 C CH2 0.000 -26.335 -20.653 26.150 -ELJ C21 C CH3 0.000 -25.814 -20.443 27.609 -ELJ C22 C CH3 0.000 -25.293 -21.328 25.290 -ELJ H1 H H 0.000 -29.125 -21.136 22.526 -ELJ H2 H H 0.000 -30.267 -21.069 20.360 -ELJ H3 H H 0.000 -32.658 -20.404 20.274 -ELJ H4 H H 0.000 -33.821 -19.803 22.388 -ELJ H5 H H 0.000 -34.769 -17.244 26.090 -ELJ H6 H H 0.000 -36.018 -16.863 28.187 -ELJ H7 H H 0.000 -36.702 -18.792 29.586 -ELJ H8 H H 0.000 -36.149 -21.100 28.876 -ELJ H9 H H 0.000 -34.888 -21.460 26.771 -ELJ H14 H H 0.000 -32.406 -22.519 25.899 -ELJ H15 H H 0.000 -31.646 -24.144 25.806 -ELJ H16 H H 0.000 -31.932 -23.376 27.404 -ELJ H17 H H 0.000 -26.482 -19.646 25.733 -ELJ H18 H H 0.000 -24.826 -19.960 27.580 -ELJ H19 H H 0.000 -26.519 -19.804 28.161 -ELJ H20 H H 0.000 -25.731 -21.418 28.112 -ELJ H21 H H 0.000 -24.347 -20.769 25.353 -ELJ H22 H H 0.000 -25.135 -22.357 25.645 -ELJ H23 H H 0.000 -25.638 -21.350 24.246 -ELJ H10 H H 0.000 -34.551 -19.645 24.220 -ELJ CL1 CL CL 0.000 -28.336 -18.873 24.963 -ELJ H211 H H 0.000 -28.254 -20.479 28.090 -ELJ H221 H H 0.000 -27.530 -22.314 24.266 -ELJ H231 H H 0.000 -30.472 -21.530 28.214 -ELJ H24 H H 0.000 -29.768 -23.370 24.357 +ELJ OS1 OS1 OS OS 1.00 -29.708 -20.743 25.601 +ELJ C1 C1 C CR16 0 -30.209 -20.669 22.608 +ELJ C2 C2 C CR16 0 -30.902 -20.621 21.424 +ELJ C3 C3 C CR16 0 -32.216 -20.239 21.453 +ELJ C4 C4 C CR16 0 -32.798 -19.917 22.662 +ELJ C5 C5 C CR6 0 -32.033 -19.993 23.826 +ELJ C6 C6 C C 0 -32.571 -19.662 25.199 +ELJ N1 N1 N NRD6 1 -30.745 -20.377 23.801 +ELJ C7 C7 C CR6 0 -34.795 -19.118 26.340 +ELJ S1 S1 S S1 0 -31.600 -19.973 26.531 +ELJ C8 C8 C CR16 0 -35.779 -18.136 26.313 +ELJ C9 C9 C CR16 0 -36.753 -18.096 27.296 +ELJ C10 C10 C CR16 0 -36.795 -19.055 28.278 +ELJ C11 C11 C CR16 0 -35.852 -20.053 28.291 +ELJ C12 C12 C CR16 0 -34.867 -20.102 27.319 +ELJ C13 C13 C CR6 0 -30.104 -22.812 26.198 +ELJ C14 C14 C CR16 0 -29.554 -22.158 27.284 +ELJ C15 C15 C CR16 0 -28.336 -21.507 27.194 +ELJ C16 C16 C CR6 0 -27.612 -21.479 26.001 +ELJ C17 C17 C CR16 0 -28.177 -22.142 24.913 +ELJ N2 N2 N NH1 0 -33.820 -19.133 25.298 +ELJ C18 C18 C CR16 0 -29.393 -22.796 25.014 +ELJ C19 C19 C CH3 0 -31.436 -23.522 26.305 +ELJ C20 C20 C CH1 0 -26.248 -20.774 25.856 +ELJ C21 C21 C CH3 0 -25.849 -19.710 26.901 +ELJ C22 C22 C CH3 0 -25.104 -21.796 25.700 +ELJ CL1 CL1 CL CL -1 -28.933 -18.463 25.510 +ELJ H1 H1 H H 0 -29.306 -20.932 22.582 +ELJ H2 H2 H H 0 -30.481 -20.845 20.610 +ELJ H3 H3 H H 0 -32.718 -20.195 20.656 +ELJ H4 H4 H H 0 -33.692 -19.661 22.692 +ELJ H5 H5 H H 0 -35.753 -17.464 25.653 +ELJ H6 H6 H H 0 -37.399 -17.409 27.284 +ELJ H7 H7 H H 0 -37.467 -19.029 28.940 +ELJ H8 H8 H H 0 -35.876 -20.714 28.963 +ELJ H9 H9 H H 0 -34.228 -20.790 27.342 +ELJ H231 H231 H H 0 -30.019 -22.159 28.105 +ELJ H211 H211 H H 0 -27.995 -21.078 27.960 +ELJ H221 H221 H H 0 -27.717 -22.149 24.088 +ELJ H10 H10 H H 0 -34.071 -18.642 24.617 +ELJ H24 H24 H H 0 -29.751 -23.231 24.256 +ELJ H14 H14 H H 0 -31.881 -23.520 25.441 +ELJ H15 H15 H H 0 -32.000 -23.068 26.954 +ELJ H16 H16 H H 0 -31.293 -24.440 26.591 +ELJ H17 H17 H H 0 -26.325 -20.298 24.987 +ELJ H18 H18 H H 0 -25.052 -19.238 26.604 +ELJ H19 H19 H H 0 -25.670 -20.139 27.756 +ELJ H20 H20 H H 0 -26.574 -19.074 27.010 +ELJ H21 H21 H H 0 -25.312 -22.413 24.979 +ELJ H22 H22 H H 0 -24.995 -22.295 26.527 +ELJ H23 H23 H H 0 -24.274 -21.333 25.490 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ELJ C1 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +ELJ C2 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +ELJ C3 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ELJ C4 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +ELJ C5 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CNS){1|C<3>,2|H<1>} +ELJ C6 C(C[6a]C[6a]N[6a])(NC[6a]H)(S) +ELJ N1 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +ELJ C7 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|H<1>} +ELJ S1 S(CC[6a]N) +ELJ C8 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ELJ C9 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +ELJ C10 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +ELJ C11 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +ELJ C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ELJ C13 C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,2|H<1>} +ELJ C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +ELJ C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +ELJ C16 C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>} +ELJ C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +ELJ N2 N(C[6a]C[6a]2)(CC[6a]S)(H) +ELJ C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +ELJ C19 C(C[6a]C[6a]2)(H)3 +ELJ C20 C(C[6a]C[6a]2)(CH3)2(H) +ELJ C21 C(CC[6a]CH)(H)3 +ELJ C22 C(CC[6a]CH)(H)3 +ELJ CL1 Cl +ELJ H1 H(C[6a]C[6a]N[6a]) +ELJ H2 H(C[6a]C[6a]2) +ELJ H3 H(C[6a]C[6a]2) +ELJ H4 H(C[6a]C[6a]2) +ELJ H5 H(C[6a]C[6a]2) +ELJ H6 H(C[6a]C[6a]2) +ELJ H7 H(C[6a]C[6a]2) +ELJ H8 H(C[6a]C[6a]2) +ELJ H9 H(C[6a]C[6a]2) +ELJ H231 H(C[6a]C[6a]2) +ELJ H211 H(C[6a]C[6a]2) +ELJ H221 H(C[6a]C[6a]2) +ELJ H10 H(NC[6a]C) +ELJ H24 H(C[6a]C[6a]2) +ELJ H14 H(CC[6a]HH) +ELJ H15 H(CC[6a]HH) +ELJ H16 H(CC[6a]HH) +ELJ H17 H(CC[6a]CC) +ELJ H18 H(CCHH) +ELJ H19 H(CCHH) +ELJ H20 H(CCHH) +ELJ H21 H(CCHH) +ELJ H22 H(CCHH) +ELJ H23 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ELJ C1 C2 DOUB 1.377 0.020 1.377 0.020 -ELJ C1 N1 SING 1.343 0.010 1.343 0.010 -ELJ C1 H1 SING 1.082 0.013 0.940 0.015 -ELJ C2 C3 SING 1.373 0.020 1.373 0.020 -ELJ C2 H2 SING 1.082 0.013 0.945 0.020 -ELJ C3 C4 DOUB 1.379 0.020 1.379 0.020 -ELJ C3 H3 SING 1.082 0.013 0.958 0.020 -ELJ C4 C5 SING 1.385 0.018 1.385 0.018 -ELJ C4 H4 SING 1.082 0.013 0.946 0.020 -ELJ C5 C6 SING 1.425 0.020 1.425 0.020 -ELJ C5 N1 DOUB 1.376 0.020 1.376 0.020 -ELJ C6 S1 DOUB 1.734 0.020 1.734 0.020 -ELJ C6 N2 SING 1.358 0.020 1.358 0.020 -ELJ N1 OS1 SING 2.088 0.020 2.088 0.020 -ELJ C7 C8 DOUB 1.387 0.014 1.387 0.014 -ELJ C7 C12 SING 1.387 0.014 1.387 0.014 -ELJ C7 N2 SING 1.427 0.020 1.427 0.020 -ELJ S1 OS1 SING 2.661 0.020 2.661 0.020 -ELJ C8 C9 SING 1.383 0.016 1.383 0.016 -ELJ C8 H5 SING 1.082 0.013 0.951 0.020 -ELJ C9 C10 DOUB 1.373 0.020 1.373 0.020 -ELJ C9 H6 SING 1.082 0.013 0.958 0.020 -ELJ C10 C11 SING 1.373 0.020 1.373 0.020 -ELJ C10 H7 SING 1.082 0.013 0.958 0.020 -ELJ C11 C12 DOUB 1.383 0.016 1.383 0.016 -ELJ C11 H8 SING 1.082 0.013 0.958 0.020 -ELJ C12 H9 SING 1.082 0.013 0.951 0.020 -ELJ C13 C14 SING 1.423 0.014 1.423 0.014 -ELJ C13 C18 DOUB 1.423 0.014 1.423 0.014 -ELJ C13 C19 SING 1.506 0.016 1.506 0.016 -ELJ C14 C15 DOUB 1.417 0.015 1.417 0.015 -ELJ C15 C16 SING 1.423 0.014 1.423 0.014 -ELJ C16 C17 DOUB 1.423 0.014 1.423 0.014 -ELJ C16 C20 SING 1.508 0.010 1.508 0.010 -ELJ C17 C18 SING 1.417 0.015 1.417 0.015 -ELJ N2 H10 SING 1.016 0.010 0.883 0.020 -ELJ C19 H14 SING 1.089 0.010 0.976 0.011 -ELJ C19 H15 SING 1.089 0.010 0.976 0.011 -ELJ C19 H16 SING 1.089 0.010 0.976 0.011 -ELJ C20 C21 SING 1.526 0.019 1.526 0.019 -ELJ C20 C22 SING 1.526 0.019 1.526 0.019 -ELJ C20 H17 SING 1.089 0.010 0.999 0.013 -ELJ C21 H18 SING 1.089 0.010 0.974 0.020 -ELJ C21 H19 SING 1.089 0.010 0.974 0.020 -ELJ C21 H20 SING 1.089 0.010 0.974 0.020 -ELJ C22 H21 SING 1.089 0.010 0.974 0.020 -ELJ C22 H22 SING 1.089 0.010 0.974 0.020 -ELJ C22 H23 SING 1.089 0.010 0.974 0.020 -ELJ OS1 CL1 SING 2.411 0.020 2.411 0.020 -ELJ H211 C15 SING 1.089 0.010 0.973 0.020 -ELJ C17 H221 SING 1.089 0.010 0.973 0.020 -ELJ C14 H231 SING 1.089 0.010 0.973 0.020 -ELJ C18 H24 SING 1.089 0.010 0.973 0.020 -ELJ OS1 C13 SING 2.228 0.020 2.228 0.020 -ELJ OS1 C14 SING 2.199 0.020 2.199 0.020 -ELJ OS1 C15 SING 2.199 0.020 2.199 0.020 -ELJ OS1 C16 SING 2.228 0.020 2.228 0.020 -ELJ OS1 C17 SING 2.199 0.020 2.199 0.020 -ELJ OS1 C18 SING 2.199 0.020 2.199 0.020 +ELJ N1 OS1 SINGLE n 2.09 0.03 2.09 0.03 +ELJ S1 OS1 SINGLE n 2.35 0.05 2.35 0.05 +ELJ OS1 CL1 SINGLE n 2.41 0.02 2.41 0.02 +ELJ OS1 C13 SINGLE n 2.2 0.06 2.2 0.06 +ELJ OS1 C14 SINGLE n 2.2 0.06 2.2 0.06 +ELJ OS1 C15 SINGLE n 2.2 0.06 2.2 0.06 +ELJ OS1 C16 SINGLE n 2.2 0.06 2.2 0.06 +ELJ OS1 C17 SINGLE n 2.2 0.06 2.2 0.06 +ELJ OS1 C18 SINGLE n 2.2 0.06 2.2 0.06 +ELJ C1 C2 DOUBLE y 1.376 0.0147 1.376 0.0147 +ELJ C1 N1 SINGLE y 1.338 0.0108 1.338 0.0108 +ELJ C2 C3 SINGLE y 1.373 0.0140 1.373 0.0140 +ELJ C3 C4 DOUBLE y 1.380 0.0102 1.380 0.0102 +ELJ C4 C5 SINGLE y 1.389 0.0100 1.389 0.0100 +ELJ C5 C6 SINGLE n 1.499 0.0100 1.499 0.0100 +ELJ C5 N1 DOUBLE y 1.340 0.0103 1.340 0.0103 +ELJ C6 S1 DOUBLE n 1.674 0.0190 1.674 0.0190 +ELJ C6 N2 SINGLE n 1.341 0.0142 1.341 0.0142 +ELJ C7 C8 DOUBLE y 1.386 0.0103 1.386 0.0103 +ELJ C7 C12 SINGLE y 1.386 0.0103 1.386 0.0103 +ELJ C7 N2 SINGLE n 1.417 0.0106 1.417 0.0106 +ELJ C8 C9 SINGLE y 1.385 0.0100 1.385 0.0100 +ELJ C9 C10 DOUBLE y 1.376 0.0128 1.376 0.0128 +ELJ C10 C11 SINGLE y 1.376 0.0128 1.376 0.0128 +ELJ C11 C12 DOUBLE y 1.385 0.0100 1.385 0.0100 +ELJ C13 C14 DOUBLE y 1.382 0.0140 1.382 0.0140 +ELJ C13 C18 SINGLE y 1.382 0.0140 1.382 0.0140 +ELJ C13 C19 SINGLE n 1.505 0.0200 1.505 0.0200 +ELJ C14 C15 SINGLE y 1.384 0.0132 1.384 0.0132 +ELJ C15 C16 DOUBLE y 1.387 0.0120 1.387 0.0120 +ELJ C16 C17 SINGLE y 1.387 0.0120 1.387 0.0120 +ELJ C16 C20 SINGLE n 1.523 0.0118 1.523 0.0118 +ELJ C17 C18 DOUBLE y 1.384 0.0132 1.384 0.0132 +ELJ C20 C21 SINGLE n 1.526 0.0144 1.526 0.0144 +ELJ C20 C22 SINGLE n 1.526 0.0144 1.526 0.0144 +ELJ C1 H1 SINGLE n 1.085 0.0150 0.944 0.0200 +ELJ C2 H2 SINGLE n 1.085 0.0150 0.943 0.0187 +ELJ C3 H3 SINGLE n 1.085 0.0150 0.943 0.0195 +ELJ C4 H4 SINGLE n 1.085 0.0150 0.933 0.0200 +ELJ C8 H5 SINGLE n 1.085 0.0150 0.942 0.0189 +ELJ C9 H6 SINGLE n 1.085 0.0150 0.943 0.0182 +ELJ C10 H7 SINGLE n 1.085 0.0150 0.944 0.0170 +ELJ C11 H8 SINGLE n 1.085 0.0150 0.943 0.0182 +ELJ C12 H9 SINGLE n 1.085 0.0150 0.942 0.0189 +ELJ C14 H231 SINGLE n 1.085 0.0150 0.944 0.0143 +ELJ C15 H211 SINGLE n 1.085 0.0150 0.944 0.0143 +ELJ C17 H221 SINGLE n 1.085 0.0150 0.944 0.0143 +ELJ N2 H10 SINGLE n 1.013 0.0120 0.879 0.0200 +ELJ C18 H24 SINGLE n 1.085 0.0150 0.944 0.0143 +ELJ C19 H14 SINGLE n 1.092 0.0100 0.972 0.0144 +ELJ C19 H15 SINGLE n 1.092 0.0100 0.972 0.0144 +ELJ C19 H16 SINGLE n 1.092 0.0100 0.972 0.0144 +ELJ C20 H17 SINGLE n 1.092 0.0100 0.993 0.0145 +ELJ C21 H18 SINGLE n 1.092 0.0100 0.972 0.0148 +ELJ C21 H19 SINGLE n 1.092 0.0100 0.972 0.0148 +ELJ C21 H20 SINGLE n 1.092 0.0100 0.972 0.0148 +ELJ C22 H21 SINGLE n 1.092 0.0100 0.972 0.0148 +ELJ C22 H22 SINGLE n 1.092 0.0100 0.972 0.0148 +ELJ C22 H23 SINGLE n 1.092 0.0100 0.972 0.0148 loop_ _chem_comp_angle.comp_id @@ -147,289 +204,127 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ELJ C2 C1 N1 121.703 0.70 -ELJ C2 C1 H1 119.376 0.85 -ELJ N1 C1 H1 118.921 0.37 -ELJ C1 C2 C3 119.244 1.43 -ELJ C1 C2 H2 120.204 0.71 -ELJ C3 C2 H2 120.552 1.02 -ELJ C2 C3 C4 119.453 1.22 -ELJ C2 C3 H3 120.534 0.98 -ELJ C4 C3 H3 120.013 1.05 -ELJ C3 C4 C5 119.277 1.10 -ELJ C3 C4 H4 120.552 1.05 -ELJ C5 C4 H4 120.170 0.97 -ELJ C4 C5 C6 129.125 0.48 -ELJ C4 C5 N1 121.393 0.62 -ELJ C6 C5 N1 109.482 2.67 -ELJ C5 C6 S1 109.011 2.88 -ELJ C5 C6 N2 125.897 3.00 -ELJ S1 C6 N2 125.092 2.99 -ELJ C1 N1 C5 118.930 1.15 -ELJ C1 N1 OS1 133.901 3.00 -ELJ C5 N1 OS1 107.169 3.00 -ELJ C8 C7 C12 119.330 1.06 -ELJ C8 C7 N2 120.335 3.00 -ELJ C12 C7 N2 120.335 3.00 -ELJ C6 S1 OS1 107.169 0.18 -ELJ N1 OS1 S1 67.793 3.00 -ELJ N1 OS1 S1 81.793 3.00 -ELJ N1 OS1 S1 120.000 3.00 -ELJ N1 OS1 S1 135.586 3.00 -ELJ N1 OS1 S1 139.107 3.00 -ELJ N1 OS1 CL1 67.793 3.00 -ELJ N1 OS1 CL1 81.793 3.00 -ELJ N1 OS1 CL1 120.000 3.00 -ELJ N1 OS1 CL1 135.586 3.00 -ELJ N1 OS1 CL1 139.107 3.00 -ELJ N1 OS1 C13 67.793 3.00 -ELJ N1 OS1 C13 81.793 3.00 -ELJ N1 OS1 C13 120.000 3.00 -ELJ N1 OS1 C13 135.586 3.00 -ELJ N1 OS1 C13 139.107 3.00 -ELJ N1 OS1 C14 67.793 3.00 -ELJ N1 OS1 C14 81.793 3.00 -ELJ N1 OS1 C14 120.000 3.00 -ELJ N1 OS1 C14 135.586 3.00 -ELJ N1 OS1 C14 139.107 3.00 -ELJ N1 OS1 C15 67.793 3.00 -ELJ N1 OS1 C15 81.793 3.00 -ELJ N1 OS1 C15 120.000 3.00 -ELJ N1 OS1 C15 135.586 3.00 -ELJ N1 OS1 C15 139.107 3.00 -ELJ N1 OS1 C16 67.793 3.00 -ELJ N1 OS1 C16 81.793 3.00 -ELJ N1 OS1 C16 120.000 3.00 -ELJ N1 OS1 C16 135.586 3.00 -ELJ N1 OS1 C16 139.107 3.00 -ELJ N1 OS1 C17 67.793 3.00 -ELJ N1 OS1 C17 81.793 3.00 -ELJ N1 OS1 C17 120.000 3.00 -ELJ N1 OS1 C17 135.586 3.00 -ELJ N1 OS1 C17 139.107 3.00 -ELJ N1 OS1 C18 67.793 3.00 -ELJ N1 OS1 C18 81.793 3.00 -ELJ N1 OS1 C18 120.000 3.00 -ELJ N1 OS1 C18 135.586 3.00 -ELJ N1 OS1 C18 139.107 3.00 -ELJ S1 OS1 CL1 67.793 3.00 -ELJ S1 OS1 CL1 81.793 3.00 -ELJ S1 OS1 CL1 120.000 3.00 -ELJ S1 OS1 CL1 135.586 3.00 -ELJ S1 OS1 CL1 139.107 3.00 -ELJ S1 OS1 C13 67.793 3.00 -ELJ S1 OS1 C13 81.793 3.00 -ELJ S1 OS1 C13 120.000 3.00 -ELJ S1 OS1 C13 135.586 3.00 -ELJ S1 OS1 C13 139.107 3.00 -ELJ S1 OS1 C14 67.793 3.00 -ELJ S1 OS1 C14 81.793 3.00 -ELJ S1 OS1 C14 120.000 3.00 -ELJ S1 OS1 C14 135.586 3.00 -ELJ S1 OS1 C14 139.107 3.00 -ELJ S1 OS1 C15 67.793 3.00 -ELJ S1 OS1 C15 81.793 3.00 -ELJ S1 OS1 C15 120.000 3.00 -ELJ S1 OS1 C15 135.586 3.00 -ELJ S1 OS1 C15 139.107 3.00 -ELJ S1 OS1 C16 67.793 3.00 -ELJ S1 OS1 C16 81.793 3.00 -ELJ S1 OS1 C16 120.000 3.00 -ELJ S1 OS1 C16 135.586 3.00 -ELJ S1 OS1 C16 139.107 3.00 -ELJ S1 OS1 C17 67.793 3.00 -ELJ S1 OS1 C17 81.793 3.00 -ELJ S1 OS1 C17 120.000 3.00 -ELJ S1 OS1 C17 135.586 3.00 -ELJ S1 OS1 C17 139.107 3.00 -ELJ S1 OS1 C18 67.793 3.00 -ELJ S1 OS1 C18 81.793 3.00 -ELJ S1 OS1 C18 120.000 3.00 -ELJ S1 OS1 C18 135.586 3.00 -ELJ S1 OS1 C18 139.107 3.00 -ELJ CL1 OS1 C13 67.793 3.00 -ELJ CL1 OS1 C13 81.793 3.00 -ELJ CL1 OS1 C13 120.000 3.00 -ELJ CL1 OS1 C13 135.586 3.00 -ELJ CL1 OS1 C13 139.107 3.00 -ELJ CL1 OS1 C14 67.793 3.00 -ELJ CL1 OS1 C14 81.793 3.00 -ELJ CL1 OS1 C14 120.000 3.00 -ELJ CL1 OS1 C14 135.586 3.00 -ELJ CL1 OS1 C14 139.107 3.00 -ELJ CL1 OS1 C15 67.793 3.00 -ELJ CL1 OS1 C15 81.793 3.00 -ELJ CL1 OS1 C15 120.000 3.00 -ELJ CL1 OS1 C15 135.586 3.00 -ELJ CL1 OS1 C15 139.107 3.00 -ELJ CL1 OS1 C16 67.793 3.00 -ELJ CL1 OS1 C16 81.793 3.00 -ELJ CL1 OS1 C16 120.000 3.00 -ELJ CL1 OS1 C16 135.586 3.00 -ELJ CL1 OS1 C16 139.107 3.00 -ELJ CL1 OS1 C17 67.793 3.00 -ELJ CL1 OS1 C17 81.793 3.00 -ELJ CL1 OS1 C17 120.000 3.00 -ELJ CL1 OS1 C17 135.586 3.00 -ELJ CL1 OS1 C17 139.107 3.00 -ELJ CL1 OS1 C18 67.793 3.00 -ELJ CL1 OS1 C18 81.793 3.00 -ELJ CL1 OS1 C18 120.000 3.00 -ELJ CL1 OS1 C18 135.586 3.00 -ELJ CL1 OS1 C18 139.107 3.00 -ELJ C13 OS1 C14 67.793 3.00 -ELJ C13 OS1 C14 81.793 3.00 -ELJ C13 OS1 C14 120.000 3.00 -ELJ C13 OS1 C14 135.586 3.00 -ELJ C13 OS1 C14 139.107 3.00 -ELJ C13 OS1 C15 67.793 3.00 -ELJ C13 OS1 C15 81.793 3.00 -ELJ C13 OS1 C15 120.000 3.00 -ELJ C13 OS1 C15 135.586 3.00 -ELJ C13 OS1 C15 139.107 3.00 -ELJ C13 OS1 C16 67.793 3.00 -ELJ C13 OS1 C16 81.793 3.00 -ELJ C13 OS1 C16 120.000 3.00 -ELJ C13 OS1 C16 135.586 3.00 -ELJ C13 OS1 C16 139.107 3.00 -ELJ C13 OS1 C17 67.793 3.00 -ELJ C13 OS1 C17 81.793 3.00 -ELJ C13 OS1 C17 120.000 3.00 -ELJ C13 OS1 C17 135.586 3.00 -ELJ C13 OS1 C17 139.107 3.00 -ELJ C13 OS1 C18 67.793 3.00 -ELJ C13 OS1 C18 81.793 3.00 -ELJ C13 OS1 C18 120.000 3.00 -ELJ C13 OS1 C18 135.586 3.00 -ELJ C13 OS1 C18 139.107 3.00 -ELJ C14 OS1 C15 67.793 3.00 -ELJ C14 OS1 C15 81.793 3.00 -ELJ C14 OS1 C15 120.000 3.00 -ELJ C14 OS1 C15 135.586 3.00 -ELJ C14 OS1 C15 139.107 3.00 -ELJ C14 OS1 C16 67.793 3.00 -ELJ C14 OS1 C16 81.793 3.00 -ELJ C14 OS1 C16 120.000 3.00 -ELJ C14 OS1 C16 135.586 3.00 -ELJ C14 OS1 C16 139.107 3.00 -ELJ C14 OS1 C17 67.793 3.00 -ELJ C14 OS1 C17 81.793 3.00 -ELJ C14 OS1 C17 120.000 3.00 -ELJ C14 OS1 C17 135.586 3.00 -ELJ C14 OS1 C17 139.107 3.00 -ELJ C14 OS1 C18 67.793 3.00 -ELJ C14 OS1 C18 81.793 3.00 -ELJ C14 OS1 C18 120.000 3.00 -ELJ C14 OS1 C18 135.586 3.00 -ELJ C14 OS1 C18 139.107 3.00 -ELJ C15 OS1 C16 67.793 3.00 -ELJ C15 OS1 C16 81.793 3.00 -ELJ C15 OS1 C16 120.000 3.00 -ELJ C15 OS1 C16 135.586 3.00 -ELJ C15 OS1 C16 139.107 3.00 -ELJ C15 OS1 C17 67.793 3.00 -ELJ C15 OS1 C17 81.793 3.00 -ELJ C15 OS1 C17 120.000 3.00 -ELJ C15 OS1 C17 135.586 3.00 -ELJ C15 OS1 C17 139.107 3.00 -ELJ C15 OS1 C18 67.793 3.00 -ELJ C15 OS1 C18 81.793 3.00 -ELJ C15 OS1 C18 120.000 3.00 -ELJ C15 OS1 C18 135.586 3.00 -ELJ C15 OS1 C18 139.107 3.00 -ELJ C16 OS1 C17 67.793 3.00 -ELJ C16 OS1 C17 81.793 3.00 -ELJ C16 OS1 C17 120.000 3.00 -ELJ C16 OS1 C17 135.586 3.00 -ELJ C16 OS1 C17 139.107 3.00 -ELJ C16 OS1 C18 67.793 3.00 -ELJ C16 OS1 C18 81.793 3.00 -ELJ C16 OS1 C18 120.000 3.00 -ELJ C16 OS1 C18 135.586 3.00 -ELJ C16 OS1 C18 139.107 3.00 -ELJ C17 OS1 C18 67.793 3.00 -ELJ C17 OS1 C18 81.793 3.00 -ELJ C17 OS1 C18 120.000 3.00 -ELJ C17 OS1 C18 135.586 3.00 -ELJ C17 OS1 C18 139.107 3.00 -ELJ C7 C8 C9 119.840 0.89 -ELJ C7 C8 H5 119.909 0.78 -ELJ C9 C8 H5 120.251 0.91 -ELJ C8 C9 C10 120.514 0.86 -ELJ C8 C9 H6 119.672 0.93 -ELJ C10 C9 H6 119.814 1.29 -ELJ C9 C10 C11 119.963 1.40 -ELJ C9 C10 H7 120.018 1.29 -ELJ C11 C10 H7 120.018 1.29 -ELJ C10 C11 C12 120.514 0.86 -ELJ C10 C11 H8 119.814 1.29 -ELJ C12 C11 H8 119.672 0.93 -ELJ C7 C12 C11 119.840 0.89 -ELJ C7 C12 H9 119.909 0.78 -ELJ C11 C12 H9 120.251 0.91 -ELJ C14 C13 C18 118.118 1.32 -ELJ C14 C13 C19 120.824 0.88 -ELJ C14 C13 OS1 60.000 1.63 -ELJ C18 C13 C19 120.824 0.88 -ELJ C18 C13 OS1 60.000 1.63 -ELJ C19 C13 OS1 128.661 3.00 -ELJ C13 C14 C15 120.941 1.15 -ELJ C13 C14 H231 119.266 0.63 -ELJ C13 C14 OS1 60.000 1.63 -ELJ C15 C14 H231 119.447 0.68 -ELJ C15 C14 OS1 60.000 1.63 -ELJ H231 C14 OS1 124.877 3.00 -ELJ C14 C15 C16 120.941 1.15 -ELJ C14 C15 H211 119.447 0.68 -ELJ C14 C15 OS1 60.000 1.63 -ELJ C16 C15 H211 119.266 0.63 -ELJ C16 C15 OS1 60.000 1.63 -ELJ H211 C15 OS1 124.877 3.00 -ELJ C15 C16 C17 118.118 1.32 -ELJ C15 C16 C20 121.629 1.96 -ELJ C15 C16 OS1 60.000 1.63 -ELJ C17 C16 C20 121.629 1.96 -ELJ C17 C16 OS1 60.000 1.63 -ELJ C20 C16 OS1 128.661 3.00 -ELJ C16 C17 C18 120.941 1.15 -ELJ C16 C17 H221 119.266 0.63 -ELJ C16 C17 OS1 60.000 1.63 -ELJ C18 C17 H221 119.447 0.68 -ELJ C18 C17 OS1 60.000 1.63 -ELJ H221 C17 OS1 124.877 3.00 -ELJ C6 N2 C7 127.591 1.89 -ELJ C6 N2 H10 118.098 1.58 -ELJ C7 N2 H10 114.311 2.93 -ELJ C13 C18 C17 120.941 1.15 -ELJ C13 C18 H24 119.266 0.63 -ELJ C13 C18 OS1 60.000 1.63 -ELJ C17 C18 H24 119.447 0.68 -ELJ C17 C18 OS1 60.000 1.63 -ELJ H24 C18 OS1 124.877 3.00 -ELJ C13 C19 H14 109.466 0.10 -ELJ C13 C19 H15 109.466 0.10 -ELJ C13 C19 H16 109.466 0.10 -ELJ H14 C19 H15 109.464 3.00 -ELJ H14 C19 H16 109.464 3.00 -ELJ H15 C19 H16 109.464 3.00 -ELJ C16 C20 C21 111.623 2.69 -ELJ C16 C20 C22 111.623 2.69 -ELJ C16 C20 H17 107.710 1.71 -ELJ C21 C20 C22 110.487 3.00 -ELJ C21 C20 H17 107.669 1.77 -ELJ C22 C20 H17 107.669 1.77 -ELJ C20 C21 H18 109.470 3.00 -ELJ C20 C21 H19 109.470 3.00 -ELJ C20 C21 H20 109.470 3.00 -ELJ H18 C21 H19 109.300 1.49 -ELJ H18 C21 H20 109.300 1.49 -ELJ H19 C21 H20 109.300 1.49 -ELJ C20 C22 H21 109.470 3.00 -ELJ C20 C22 H22 109.470 3.00 -ELJ C20 C22 H23 109.470 3.00 -ELJ H21 C22 H22 109.300 1.49 -ELJ H21 C22 H23 109.300 1.49 -ELJ H22 C22 H23 109.300 1.49 +ELJ OS1 N1 C1 121.4515 5.0 +ELJ OS1 N1 C5 121.4515 5.0 +ELJ OS1 S1 C6 109.47 5.0 +ELJ C2 C1 N1 123.721 1.50 +ELJ C2 C1 H1 118.409 1.50 +ELJ N1 C1 H1 117.870 1.50 +ELJ C1 C2 C3 118.522 1.50 +ELJ C1 C2 H2 120.672 1.50 +ELJ C3 C2 H2 120.806 1.50 +ELJ C2 C3 C4 119.140 1.50 +ELJ C2 C3 H3 120.445 1.50 +ELJ C4 C3 H3 120.414 1.50 +ELJ C3 C4 C5 118.721 1.50 +ELJ C3 C4 H4 120.640 1.50 +ELJ C5 C4 H4 120.638 1.50 +ELJ C4 C5 C6 121.029 1.50 +ELJ C4 C5 N1 122.799 1.50 +ELJ C6 C5 N1 116.172 1.50 +ELJ C5 C6 S1 122.073 3.00 +ELJ C5 C6 N2 114.266 1.50 +ELJ S1 C6 N2 123.661 3.00 +ELJ C1 N1 C5 117.097 1.50 +ELJ C8 C7 C12 119.361 1.50 +ELJ C8 C7 N2 120.319 3.00 +ELJ C12 C7 N2 120.319 3.00 +ELJ C7 C8 C9 119.834 1.50 +ELJ C7 C8 H5 119.991 1.50 +ELJ C9 C8 H5 120.175 1.50 +ELJ C8 C9 C10 120.525 1.50 +ELJ C8 C9 H6 119.586 1.50 +ELJ C10 C9 H6 119.889 1.50 +ELJ C9 C10 C11 119.922 1.50 +ELJ C9 C10 H7 120.039 1.50 +ELJ C11 C10 H7 120.039 1.50 +ELJ C10 C11 C12 120.525 1.50 +ELJ C10 C11 H8 119.889 1.50 +ELJ C12 C11 H8 119.586 1.50 +ELJ C7 C12 C11 119.834 1.50 +ELJ C7 C12 H9 119.991 1.50 +ELJ C11 C12 H9 120.175 1.50 +ELJ C14 C13 C18 117.851 1.50 +ELJ C14 C13 C19 121.074 1.75 +ELJ C18 C13 C19 121.074 1.75 +ELJ C13 C14 C15 121.194 1.50 +ELJ C13 C14 H231 119.278 1.50 +ELJ C15 C14 H231 119.528 1.50 +ELJ C14 C15 C16 120.951 1.50 +ELJ C14 C15 H211 119.591 1.50 +ELJ C16 C15 H211 119.452 1.50 +ELJ C15 C16 C17 117.870 1.50 +ELJ C15 C16 C20 121.065 1.83 +ELJ C17 C16 C20 121.065 1.83 +ELJ C16 C17 C18 120.951 1.50 +ELJ C16 C17 H221 119.452 1.50 +ELJ C18 C17 H221 119.591 1.50 +ELJ C6 N2 C7 128.349 3.00 +ELJ C6 N2 H10 116.629 3.00 +ELJ C7 N2 H10 115.022 3.00 +ELJ C13 C18 C17 121.194 1.50 +ELJ C13 C18 H24 119.278 1.50 +ELJ C17 C18 H24 119.528 1.50 +ELJ C13 C19 H14 109.565 1.50 +ELJ C13 C19 H15 109.565 1.50 +ELJ C13 C19 H16 109.565 1.50 +ELJ H14 C19 H15 109.334 1.91 +ELJ H14 C19 H16 109.334 1.91 +ELJ H15 C19 H16 109.334 1.91 +ELJ C16 C20 C21 111.981 3.00 +ELJ C16 C20 C22 111.981 3.00 +ELJ C16 C20 H17 106.823 3.00 +ELJ C21 C20 C22 110.205 1.68 +ELJ C21 C20 H17 107.636 1.50 +ELJ C22 C20 H17 107.636 1.50 +ELJ C20 C21 H18 109.530 1.50 +ELJ C20 C21 H19 109.530 1.50 +ELJ C20 C21 H20 109.530 1.50 +ELJ H18 C21 H19 109.394 1.50 +ELJ H18 C21 H20 109.394 1.50 +ELJ H19 C21 H20 109.394 1.50 +ELJ C20 C22 H21 109.530 1.50 +ELJ C20 C22 H22 109.530 1.50 +ELJ C20 C22 H23 109.530 1.50 +ELJ H21 C22 H22 109.394 1.50 +ELJ H21 C22 H23 109.394 1.50 +ELJ H22 C22 H23 109.394 1.50 +ELJ N1 OS1 S1 89.63 5.0 +ELJ N1 OS1 CL1 89.63 5.0 +ELJ N1 OS1 C13 108.97 5.0 +ELJ N1 OS1 C14 145.46 5.0 +ELJ N1 OS1 C15 160.89 5.0 +ELJ N1 OS1 C16 124.76 5.0 +ELJ N1 OS1 C17 94.54 5.0 +ELJ N1 OS1 C18 87.36 5.0 +ELJ S1 OS1 CL1 89.66 5.0 +ELJ S1 OS1 C13 94.51 5.0 +ELJ S1 OS1 C14 87.38 5.0 +ELJ S1 OS1 C15 109.01 5.0 +ELJ S1 OS1 C16 145.43 5.0 +ELJ S1 OS1 C17 160.85 5.0 +ELJ S1 OS1 C18 124.72 5.0 +ELJ CL1 OS1 C13 160.93 5.0 +ELJ CL1 OS1 C14 124.73 5.0 +ELJ CL1 OS1 C15 94.54 5.0 +ELJ CL1 OS1 C16 87.36 5.0 +ELJ CL1 OS1 C17 109.02 5.0 +ELJ CL1 OS1 C18 145.44 5.0 +ELJ C13 OS1 C14 37.24 5.0 +ELJ C13 OS1 C15 66.5 5.0 +ELJ C13 OS1 C16 78.66 5.0 +ELJ C13 OS1 C17 66.46 5.0 +ELJ C13 OS1 C18 36.68 5.0 +ELJ C14 OS1 C15 36.66 5.0 +ELJ C14 OS1 C16 66.62 5.0 +ELJ C14 OS1 C17 78.61 5.0 +ELJ C14 OS1 C18 66.66 5.0 +ELJ C15 OS1 C16 37.17 5.0 +ELJ C15 OS1 C17 66.46 5.0 +ELJ C15 OS1 C18 78.64 5.0 +ELJ C16 OS1 C17 36.71 5.0 +ELJ C16 OS1 C18 66.67 5.0 +ELJ C17 OS1 C18 37.18 5.0 loop_ _chem_comp_tor.comp_id @@ -441,252 +336,126 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ELJ P_sp2_sp2_1 C12 C7 C8 C9 0.000 10.00 2 -ELJ P_sp2_sp2_2 C12 C7 C8 H5 180.000 10.00 2 -ELJ P_sp2_sp2_3 N2 C7 C8 C9 180.000 10.00 2 -ELJ P_sp2_sp2_4 N2 C7 C8 H5 0.000 10.00 2 -ELJ P_sp2_sp2_5 C7 C8 C9 C10 0.000 10.00 2 -ELJ P_sp2_sp2_6 C7 C8 C9 H6 180.000 10.00 2 -ELJ P_sp2_sp2_7 H5 C8 C9 C10 180.000 10.00 2 -ELJ P_sp2_sp2_8 H5 C8 C9 H6 0.000 10.00 2 -ELJ P_sp2_sp2_9 C11 C10 C9 C8 0.000 10.00 2 -ELJ P_sp2_sp2_10 C11 C10 C9 H6 180.000 10.00 2 -ELJ P_sp2_sp2_11 H7 C10 C9 C8 180.000 10.00 2 -ELJ P_sp2_sp2_12 H7 C10 C9 H6 0.000 10.00 2 -ELJ P_sp2_sp2_13 C9 C10 C11 C12 0.000 10.00 2 -ELJ P_sp2_sp2_14 C9 C10 C11 H8 180.000 10.00 2 -ELJ P_sp2_sp2_15 H7 C10 C11 C12 180.000 10.00 2 -ELJ P_sp2_sp2_16 H7 C10 C11 H8 0.000 10.00 2 -ELJ P_sp2_sp2_17 C10 C11 C12 C7 0.000 10.00 2 -ELJ P_sp2_sp2_18 C10 C11 C12 H9 180.000 10.00 2 -ELJ P_sp2_sp2_19 H8 C11 C12 C7 180.000 10.00 2 -ELJ P_sp2_sp2_20 H8 C11 C12 H9 0.000 10.00 2 -ELJ P_sp2_sp2_21 C18 C13 C14 C15 0.000 10.00 2 -ELJ P_sp2_sp2_22 C18 C13 C14 H231 180.000 10.00 2 -ELJ sp2_sp2_1 C18 C13 C14 OS1 180.000 5.00 2 -ELJ P_sp2_sp2_23 C19 C13 C14 C15 180.000 10.00 2 -ELJ P_sp2_sp2_24 C19 C13 C14 H231 0.000 10.00 2 -ELJ sp2_sp2_2 C19 C13 C14 OS1 0.000 5.00 2 -ELJ sp2_sp2_3 OS1 C13 C14 C15 0.000 5.00 2 -ELJ sp2_sp2_4 OS1 C13 C14 H231 0.000 5.00 2 -ELJ sp2_sp2_5 OS1 C13 C14 OS1 0.000 5.00 2 -ELJ P_sp2_sp2_25 C13 C14 C15 C16 0.000 10.00 2 -ELJ P_sp2_sp2_26 C13 C14 C15 H211 180.000 10.00 2 -ELJ sp2_sp2_6 C13 C14 C15 OS1 180.000 5.00 2 -ELJ P_sp2_sp2_27 H231 C14 C15 C16 180.000 10.00 2 -ELJ P_sp2_sp2_28 H231 C14 C15 H211 0.000 10.00 2 -ELJ sp2_sp2_7 H231 C14 C15 OS1 0.000 5.00 2 -ELJ sp2_sp2_8 OS1 C14 C15 C16 0.000 5.00 2 -ELJ sp2_sp2_9 OS1 C14 C15 H211 0.000 5.00 2 -ELJ sp2_sp2_10 OS1 C14 C15 OS1 0.000 5.00 2 -ELJ P_sp2_sp2_29 C14 C15 C16 C17 0.000 10.00 2 -ELJ P_sp2_sp2_30 C14 C15 C16 C20 180.000 10.00 2 -ELJ sp2_sp2_11 C14 C15 C16 OS1 180.000 5.00 2 -ELJ P_sp2_sp2_31 H211 C15 C16 C17 180.000 10.00 2 -ELJ P_sp2_sp2_32 H211 C15 C16 C20 0.000 10.00 2 -ELJ sp2_sp2_12 H211 C15 C16 OS1 0.000 5.00 2 -ELJ sp2_sp2_13 OS1 C15 C16 C17 0.000 5.00 2 -ELJ sp2_sp2_14 OS1 C15 C16 C20 0.000 5.00 2 -ELJ sp2_sp2_15 OS1 C15 C16 OS1 0.000 5.00 2 -ELJ P_sp2_sp2_33 C15 C16 C17 C18 0.000 10.00 2 -ELJ P_sp2_sp2_34 C15 C16 C17 H221 180.000 10.00 2 -ELJ sp2_sp2_16 C15 C16 C17 OS1 180.000 5.00 2 -ELJ P_sp2_sp2_35 C20 C16 C17 C18 180.000 10.00 2 -ELJ P_sp2_sp2_36 C20 C16 C17 H221 0.000 10.00 2 -ELJ sp2_sp2_17 C20 C16 C17 OS1 0.000 5.00 2 -ELJ sp2_sp2_18 OS1 C16 C17 C18 0.000 5.00 2 -ELJ sp2_sp2_19 OS1 C16 C17 H221 0.000 5.00 2 -ELJ sp2_sp2_20 OS1 C16 C17 OS1 0.000 5.00 2 -ELJ P_sp2_sp2_37 C16 C17 C18 C13 0.000 10.00 2 -ELJ P_sp2_sp2_38 C16 C17 C18 H24 180.000 10.00 2 -ELJ sp2_sp2_21 C16 C17 C18 OS1 180.000 5.00 2 -ELJ P_sp2_sp2_39 H221 C17 C18 C13 180.000 10.00 2 -ELJ P_sp2_sp2_40 H221 C17 C18 H24 0.000 10.00 2 -ELJ sp2_sp2_22 H221 C17 C18 OS1 0.000 5.00 2 -ELJ sp2_sp2_23 OS1 C17 C18 C13 0.000 5.00 2 -ELJ sp2_sp2_24 OS1 C17 C18 H24 0.000 5.00 2 -ELJ sp2_sp2_25 OS1 C17 C18 OS1 0.000 5.00 2 -ELJ P_sp2_sp2_41 C18 C13 C14 C15 0.000 10.00 2 -ELJ P_sp2_sp2_42 C18 C13 C14 H231 180.000 10.00 2 -ELJ sp2_sp2_26 C18 C13 C14 OS1 180.000 5.00 2 -ELJ P_sp2_sp2_43 C19 C13 C14 C15 180.000 10.00 2 -ELJ P_sp2_sp2_44 C19 C13 C14 H231 0.000 10.00 2 -ELJ sp2_sp2_27 C19 C13 C14 OS1 0.000 5.00 2 -ELJ sp2_sp2_28 OS1 C13 C14 C15 0.000 5.00 2 -ELJ sp2_sp2_29 OS1 C13 C14 H231 0.000 5.00 2 -ELJ sp2_sp2_30 OS1 C13 C14 OS1 0.000 5.00 2 -ELJ P_sp2_sp2_45 C14 C13 C18 C17 0.000 10.00 2 -ELJ P_sp2_sp2_46 C14 C13 C18 H24 180.000 10.00 2 -ELJ sp2_sp2_31 C14 C13 C18 OS1 180.000 5.00 2 -ELJ P_sp2_sp2_47 C19 C13 C18 C17 180.000 10.00 2 -ELJ P_sp2_sp2_48 C19 C13 C18 H24 0.000 10.00 2 -ELJ sp2_sp2_32 C19 C13 C18 OS1 0.000 5.00 2 -ELJ sp2_sp2_33 OS1 C13 C18 C17 0.000 5.00 2 -ELJ sp2_sp2_34 OS1 C13 C18 H24 0.000 5.00 2 -ELJ sp2_sp2_35 OS1 C13 C18 OS1 0.000 5.00 2 -ELJ P_sp2_sp2_49 C13 C14 C15 C16 0.000 10.00 2 -ELJ P_sp2_sp2_50 C13 C14 C15 H211 180.000 10.00 2 -ELJ sp2_sp2_36 C13 C14 C15 OS1 180.000 5.00 2 -ELJ P_sp2_sp2_51 H231 C14 C15 C16 180.000 10.00 2 -ELJ P_sp2_sp2_52 H231 C14 C15 H211 0.000 10.00 2 -ELJ sp2_sp2_37 H231 C14 C15 OS1 0.000 5.00 2 -ELJ sp2_sp2_38 OS1 C14 C15 C16 0.000 5.00 2 -ELJ sp2_sp2_39 OS1 C14 C15 H211 0.000 5.00 2 -ELJ sp2_sp2_40 OS1 C14 C15 OS1 0.000 5.00 2 -ELJ P_sp2_sp2_53 C14 C15 C16 C17 0.000 10.00 2 -ELJ P_sp2_sp2_54 C14 C15 C16 C20 180.000 10.00 2 -ELJ sp2_sp2_41 C14 C15 C16 OS1 180.000 5.00 2 -ELJ P_sp2_sp2_55 H211 C15 C16 C17 180.000 10.00 2 -ELJ P_sp2_sp2_56 H211 C15 C16 C20 0.000 10.00 2 -ELJ sp2_sp2_42 H211 C15 C16 OS1 0.000 5.00 2 -ELJ sp2_sp2_43 OS1 C15 C16 C17 0.000 5.00 2 -ELJ sp2_sp2_44 OS1 C15 C16 C20 0.000 5.00 2 -ELJ sp2_sp2_45 OS1 C15 C16 OS1 0.000 5.00 2 -ELJ P_sp2_sp2_57 C15 C16 C17 C18 0.000 10.00 2 -ELJ P_sp2_sp2_58 C15 C16 C17 H221 180.000 10.00 2 -ELJ sp2_sp2_46 C15 C16 C17 OS1 180.000 5.00 2 -ELJ P_sp2_sp2_59 C20 C16 C17 C18 180.000 10.00 2 -ELJ P_sp2_sp2_60 C20 C16 C17 H221 0.000 10.00 2 -ELJ sp2_sp2_47 C20 C16 C17 OS1 0.000 5.00 2 -ELJ sp2_sp2_48 OS1 C16 C17 C18 0.000 5.00 2 -ELJ sp2_sp2_49 OS1 C16 C17 H221 0.000 5.00 2 -ELJ sp2_sp2_50 OS1 C16 C17 OS1 0.000 5.00 2 -ELJ P_sp2_sp2_61 C16 C17 C18 C13 0.000 10.00 2 -ELJ P_sp2_sp2_62 C16 C17 C18 H24 180.000 10.00 2 -ELJ sp2_sp2_51 C16 C17 C18 OS1 180.000 5.00 2 -ELJ P_sp2_sp2_63 H221 C17 C18 C13 180.000 10.00 2 -ELJ P_sp2_sp2_64 H221 C17 C18 H24 0.000 10.00 2 -ELJ sp2_sp2_52 H221 C17 C18 OS1 0.000 5.00 2 -ELJ sp2_sp2_53 OS1 C17 C18 C13 0.000 5.00 2 -ELJ sp2_sp2_54 OS1 C17 C18 H24 0.000 5.00 2 -ELJ sp2_sp2_55 OS1 C17 C18 OS1 0.000 5.00 2 -ELJ P_sp2_sp2_65 N1 C1 C2 C3 0.000 10.00 2 -ELJ P_sp2_sp2_66 N1 C1 C2 H2 180.000 10.00 2 -ELJ P_sp2_sp2_67 H1 C1 C2 C3 180.000 10.00 2 -ELJ P_sp2_sp2_68 H1 C1 C2 H2 0.000 10.00 2 -ELJ P_sp2_sp2_69 C1 C2 C3 C4 0.000 10.00 2 -ELJ P_sp2_sp2_70 C1 C2 C3 H3 180.000 10.00 2 -ELJ P_sp2_sp2_71 H2 C2 C3 C4 180.000 10.00 2 -ELJ P_sp2_sp2_72 H2 C2 C3 H3 0.000 10.00 2 -ELJ P_sp2_sp2_73 C2 C3 C4 C5 0.000 10.00 2 -ELJ P_sp2_sp2_74 C2 C3 C4 H4 180.000 10.00 2 -ELJ P_sp2_sp2_75 H3 C3 C4 C5 180.000 10.00 2 -ELJ P_sp2_sp2_76 H3 C3 C4 H4 0.000 10.00 2 -ELJ P_sp2_sp2_77 C3 C4 C5 N1 0.000 10.00 2 -ELJ P_sp2_sp2_78 C3 C4 C5 C6 180.000 10.00 2 -ELJ P_sp2_sp2_79 H4 C4 C5 N1 180.000 10.00 2 -ELJ P_sp2_sp2_80 H4 C4 C5 C6 0.000 10.00 2 -ELJ P_sp2_sp2_81 C4 C5 N1 C1 0.000 10.00 2 -ELJ sp2_sp2_56 C4 C5 N1 OS1 180.000 5.00 2 -ELJ P_sp2_sp2_82 C6 C5 N1 C1 180.000 10.00 2 -ELJ sp2_sp2_57 C6 C5 N1 OS1 0.000 5.00 2 -ELJ sp2_sp2_58 N1 C5 C6 S1 0.000 5.00 2 -ELJ sp2_sp2_59 N1 C5 C6 N2 180.000 5.00 2 -ELJ sp2_sp2_60 C4 C5 C6 S1 180.000 5.00 2 -ELJ sp2_sp2_61 C4 C5 C6 N2 0.000 5.00 2 -ELJ other_tor_1 OS1 S1 C6 C5 0.000 10.00 1 -ELJ other_tor_2 OS1 S1 C6 N2 180.000 10.00 1 -ELJ other_tor_3 N1 OS1 S1 C6 180.000 10.00 1 -ELJ other_tor_4 S1 OS1 N1 C5 0.000 10.00 1 -ELJ other_tor_5 S1 OS1 N1 C1 180.000 10.00 1 -ELJ P_sp2_sp2_83 C2 C1 N1 C5 0.000 10.00 2 -ELJ sp2_sp2_62 C2 C1 N1 OS1 180.000 5.00 2 -ELJ P_sp2_sp2_84 H1 C1 N1 C5 180.000 10.00 2 -ELJ sp2_sp2_63 H1 C1 N1 OS1 0.000 5.00 2 -ELJ sp2_sp2_64 C5 C6 N2 C7 180.000 5.00 2 -ELJ sp2_sp2_65 C5 C6 N2 H10 0.000 5.00 2 -ELJ sp2_sp2_66 S1 C6 N2 C7 0.000 5.00 2 -ELJ sp2_sp2_67 S1 C6 N2 H10 180.000 5.00 2 -ELJ P_sp2_sp2_85 C11 C12 C7 C8 0.000 10.00 2 -ELJ P_sp2_sp2_86 C11 C12 C7 N2 180.000 10.00 2 -ELJ P_sp2_sp2_87 H9 C12 C7 C8 180.000 10.00 2 -ELJ P_sp2_sp2_88 H9 C12 C7 N2 0.000 10.00 2 -ELJ sp2_sp2_68 C8 C7 N2 C6 180.000 5.00 2 -ELJ sp2_sp2_69 C8 C7 N2 H10 0.000 5.00 2 -ELJ sp2_sp2_70 C12 C7 N2 C6 0.000 5.00 2 -ELJ sp2_sp2_71 C12 C7 N2 H10 180.000 5.00 2 -ELJ sp2_sp3_1 C14 C13 C19 H14 0.000 10.00 6 -ELJ sp2_sp3_2 C14 C13 C19 H15 120.000 10.00 6 -ELJ sp2_sp3_3 C14 C13 C19 H16 -120.000 10.00 6 -ELJ sp2_sp3_4 C18 C13 C19 H14 180.000 10.00 6 -ELJ sp2_sp3_5 C18 C13 C19 H15 -60.000 10.00 6 -ELJ sp2_sp3_6 C18 C13 C19 H16 60.000 10.00 6 -ELJ sp2_sp3_7 OS1 C13 C19 H14 0.000 10.00 6 -ELJ sp2_sp3_8 OS1 C13 C19 H15 0.000 10.00 6 -ELJ sp2_sp3_9 OS1 C13 C19 H16 0.000 10.00 6 -ELJ sp2_sp3_10 C15 C16 C20 H17 0.000 10.00 6 -ELJ sp2_sp3_11 C15 C16 C20 C21 120.000 10.00 6 -ELJ sp2_sp3_12 C15 C16 C20 C22 -120.000 10.00 6 -ELJ sp2_sp3_13 C17 C16 C20 H17 180.000 10.00 6 -ELJ sp2_sp3_14 C17 C16 C20 C21 -60.000 10.00 6 -ELJ sp2_sp3_15 C17 C16 C20 C22 60.000 10.00 6 -ELJ sp2_sp3_16 OS1 C16 C20 H17 0.000 10.00 6 -ELJ sp2_sp3_17 OS1 C16 C20 C21 0.000 10.00 6 -ELJ sp2_sp3_18 OS1 C16 C20 C22 0.000 10.00 6 -ELJ sp3_sp3_1 C16 C20 C21 H18 180.000 10.00 3 -ELJ sp3_sp3_2 C16 C20 C21 H19 -60.000 10.00 3 -ELJ sp3_sp3_3 C16 C20 C21 H20 60.000 10.00 3 -ELJ sp3_sp3_4 C22 C20 C21 H18 60.000 10.00 3 -ELJ sp3_sp3_5 C22 C20 C21 H19 180.000 10.00 3 -ELJ sp3_sp3_6 C22 C20 C21 H20 -60.000 10.00 3 -ELJ sp3_sp3_7 H17 C20 C21 H18 -60.000 10.00 3 -ELJ sp3_sp3_8 H17 C20 C21 H19 60.000 10.00 3 -ELJ sp3_sp3_9 H17 C20 C21 H20 180.000 10.00 3 -ELJ sp3_sp3_10 C16 C20 C22 H21 180.000 10.00 3 -ELJ sp3_sp3_11 C16 C20 C22 H22 -60.000 10.00 3 -ELJ sp3_sp3_12 C16 C20 C22 H23 60.000 10.00 3 -ELJ sp3_sp3_13 C21 C20 C22 H21 60.000 10.00 3 -ELJ sp3_sp3_14 C21 C20 C22 H22 180.000 10.00 3 -ELJ sp3_sp3_15 C21 C20 C22 H23 -60.000 10.00 3 -ELJ sp3_sp3_16 H17 C20 C22 H21 -60.000 10.00 3 -ELJ sp3_sp3_17 H17 C20 C22 H22 60.000 10.00 3 -ELJ sp3_sp3_18 H17 C20 C22 H23 180.000 10.00 3 +ELJ const_0 N1 C1 C2 C3 0.000 0.0 1 +ELJ const_1 C2 C1 N1 C5 0.000 0.0 1 +ELJ const_2 C11 C10 C9 C8 0.000 0.0 1 +ELJ const_3 C9 C10 C11 C12 0.000 0.0 1 +ELJ const_4 C10 C11 C12 C7 0.000 0.0 1 +ELJ const_5 C19 C13 C14 C15 180.000 0.0 1 +ELJ const_6 C19 C13 C18 C17 180.000 0.0 1 +ELJ sp2_sp3_1 C14 C13 C19 H14 150.000 20.0 6 +ELJ const_7 C13 C14 C15 C16 0.000 0.0 1 +ELJ const_8 C14 C15 C16 C20 180.000 0.0 1 +ELJ const_9 C20 C16 C17 C18 180.000 0.0 1 +ELJ sp2_sp3_2 C15 C16 C20 C21 -90.000 20.0 6 +ELJ const_10 C16 C17 C18 C13 0.000 0.0 1 +ELJ const_11 C1 C2 C3 C4 0.000 0.0 1 +ELJ sp3_sp3_1 C22 C20 C21 H18 60.000 10.0 3 +ELJ sp3_sp3_2 C21 C20 C22 H21 180.000 10.0 3 +ELJ const_12 C2 C3 C4 C5 0.000 0.0 1 +ELJ const_13 C3 C4 C5 C6 180.000 0.0 1 +ELJ sp2_sp2_1 C4 C5 C6 S1 0.000 5.0 2 +ELJ const_14 C6 C5 N1 C1 180.000 0.0 1 +ELJ sp2_sp2_2 S1 C6 N2 C7 0.000 5.0 2 +ELJ const_15 C11 C12 C7 N2 180.000 0.0 1 +ELJ sp2_sp2_3 C8 C7 N2 C6 180.000 5.0 2 +ELJ const_16 N2 C7 C8 C9 180.000 0.0 1 +ELJ const_17 C7 C8 C9 C10 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +ELJ chir_1 C20 C16 C21 C22 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -ELJ plan-1 C5 0.020 -ELJ plan-1 C6 0.020 -ELJ plan-1 N2 0.020 -ELJ plan-1 S1 0.020 -ELJ plan-2 C1 0.020 -ELJ plan-2 C2 0.020 -ELJ plan-2 C3 0.020 -ELJ plan-2 C4 0.020 -ELJ plan-2 C5 0.020 -ELJ plan-2 C6 0.020 -ELJ plan-2 H1 0.020 -ELJ plan-2 H2 0.020 -ELJ plan-2 H3 0.020 -ELJ plan-2 H4 0.020 -ELJ plan-2 N1 0.020 -ELJ plan-3 C10 0.020 -ELJ plan-3 C11 0.020 -ELJ plan-3 C12 0.020 -ELJ plan-3 C7 0.020 -ELJ plan-3 C8 0.020 -ELJ plan-3 C9 0.020 -ELJ plan-3 H5 0.020 -ELJ plan-3 H6 0.020 -ELJ plan-3 H7 0.020 -ELJ plan-3 H8 0.020 -ELJ plan-3 H9 0.020 -ELJ plan-3 N2 0.020 -ELJ plan-4 C6 0.020 -ELJ plan-4 C7 0.020 -ELJ plan-4 H10 0.020 -ELJ plan-4 N2 0.020 -ELJ plan-5 C13 0.020 -ELJ plan-5 C14 0.020 -ELJ plan-5 C15 0.020 -ELJ plan-5 C16 0.020 -ELJ plan-5 C17 0.020 -ELJ plan-5 C18 0.020 -ELJ plan-5 C19 0.020 -ELJ plan-5 C20 0.020 -ELJ plan-5 H211 0.020 -ELJ plan-5 H221 0.020 -ELJ plan-5 H231 0.020 -ELJ plan-5 H24 0.020 +ELJ plan-6 OS1 0.060 +ELJ plan-6 N1 0.060 +ELJ plan-6 C1 0.060 +ELJ plan-6 C5 0.060 +ELJ plan-1 C1 0.020 +ELJ plan-1 C2 0.020 +ELJ plan-1 C3 0.020 +ELJ plan-1 C4 0.020 +ELJ plan-1 C5 0.020 +ELJ plan-1 C6 0.020 +ELJ plan-1 H1 0.020 +ELJ plan-1 H2 0.020 +ELJ plan-1 H3 0.020 +ELJ plan-1 H4 0.020 +ELJ plan-1 N1 0.020 +ELJ plan-2 C10 0.020 +ELJ plan-2 C11 0.020 +ELJ plan-2 C12 0.020 +ELJ plan-2 C7 0.020 +ELJ plan-2 C8 0.020 +ELJ plan-2 C9 0.020 +ELJ plan-2 H5 0.020 +ELJ plan-2 H6 0.020 +ELJ plan-2 H7 0.020 +ELJ plan-2 H8 0.020 +ELJ plan-2 H9 0.020 +ELJ plan-2 N2 0.020 +ELJ plan-3 C13 0.020 +ELJ plan-3 C14 0.020 +ELJ plan-3 C15 0.020 +ELJ plan-3 C16 0.020 +ELJ plan-3 C17 0.020 +ELJ plan-3 C18 0.020 +ELJ plan-3 C19 0.020 +ELJ plan-3 C20 0.020 +ELJ plan-3 H211 0.020 +ELJ plan-3 H221 0.020 +ELJ plan-3 H231 0.020 +ELJ plan-3 H24 0.020 +ELJ plan-4 C5 0.020 +ELJ plan-4 C6 0.020 +ELJ plan-4 N2 0.020 +ELJ plan-4 S1 0.020 +ELJ plan-5 C6 0.020 +ELJ plan-5 C7 0.020 +ELJ plan-5 H10 0.020 +ELJ plan-5 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ELJ ring-1 C1 YES +ELJ ring-1 C2 YES +ELJ ring-1 C3 YES +ELJ ring-1 C4 YES +ELJ ring-1 C5 YES +ELJ ring-1 N1 YES +ELJ ring-2 C7 YES +ELJ ring-2 C8 YES +ELJ ring-2 C9 YES +ELJ ring-2 C10 YES +ELJ ring-2 C11 YES +ELJ ring-2 C12 YES +ELJ ring-3 C13 YES +ELJ ring-3 C14 YES +ELJ ring-3 C15 YES +ELJ ring-3 C16 YES +ELJ ring-3 C17 YES +ELJ ring-3 C18 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ELJ acedrg 311 'dictionary generator' +ELJ 'acedrg_database' 12 'data source' +ELJ rdkit 2019.09.1 'Chemoinformatics tool' +ELJ servalcat 0.4.93 'optimization tool' +ELJ metalCoord 0.1.63 'metal coordination analysis' diff --git a/e/EMC.cif b/e/EMC.cif index 0346d3e17..31b8bd6cc 100644 --- a/e/EMC.cif +++ b/e/EMC.cif @@ -7,26 +7,27 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -EMC EMC 'ETHYL MERCURY ION ' NON-POLYMER 8 3 . +EMC EMC "ETHYL MERCURY ION" NON-POLYMER 7 2 . data_comp_EMC loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -EMC C2 C CH3 0.000 0.000 0.000 0.000 -EMC H21 H H 0.000 -0.721 -0.566 0.521 -EMC H22 H H 0.000 0.789 0.268 0.646 -EMC H23 H H 0.000 -0.444 0.864 -0.411 -EMC C1 C CH2 0.000 0.536 -0.808 -1.080 -EMC H12 H H 0.000 -0.296 -1.170 -1.687 -EMC H11 H H 0.000 1.066 -1.658 -0.646 -EMC HG HG HG 1.000 1.814 0.267 -2.248 +EMC HG HG HG HG 1.00 17.403 52.531 30.541 +EMC C1 C1 C CH2 -1 16.130 51.871 32.048 +EMC C2 C2 C CH3 0 14.718 51.824 31.528 +EMC H11 H11 H H 0 16.176 52.466 32.781 +EMC H12 H12 H H 0 16.392 51.007 32.326 +EMC H21 H21 H H 0 14.125 51.516 32.232 +EMC H22 H22 H H 0 14.672 51.213 30.774 +EMC H23 H23 H H 0 14.449 52.713 31.242 loop_ _chem_comp_tree.comp_id @@ -34,31 +35,44 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -EMC C2 n/a C1 START -EMC H21 C2 . . -EMC H22 C2 . . -EMC H23 C2 . . -EMC C1 C2 HG . -EMC H12 C1 . . -EMC H11 C1 . . -EMC HG C1 . END +EMC C2 n/a C1 START +EMC H21 C2 . . +EMC H22 C2 . . +EMC H23 C2 . . +EMC C1 C2 HG . +EMC H12 C1 . . +EMC H11 C1 . . +EMC HG C1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +EMC C1 C(CH3)(H)2 +EMC C2 C(CHH)(H)3 +EMC H11 H(CCH) +EMC H12 H(CCH) +EMC H21 H(CCHH) +EMC H22 H(CCHH) +EMC H23 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -EMC HG C1 single 2.362 0.020 2.362 0.020 -EMC C1 C2 single 1.513 0.020 1.513 0.020 -EMC H11 C1 single 1.089 0.010 0.989 0.005 -EMC H12 C1 single 1.089 0.010 0.989 0.005 -EMC H21 C2 single 1.089 0.010 0.989 0.005 -EMC H22 C2 single 1.089 0.010 0.989 0.005 -EMC H23 C2 single 1.089 0.010 0.989 0.005 +EMC HG C1 SINGLE n 2.08 0.03 2.08 0.03 +EMC C1 C2 SINGLE n 1.506 0.0200 1.506 0.0200 +EMC C1 H11 SINGLE n 1.092 0.0100 0.945 0.0129 +EMC C1 H12 SINGLE n 1.092 0.0100 0.945 0.0129 +EMC C2 H21 SINGLE n 1.092 0.0100 0.971 0.0161 +EMC C2 H22 SINGLE n 1.092 0.0100 0.971 0.0161 +EMC C2 H23 SINGLE n 1.092 0.0100 0.971 0.0161 loop_ _chem_comp_angle.comp_id @@ -67,18 +81,18 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -EMC H21 C2 H22 109.470 3.000 -EMC H21 C2 H23 109.470 3.000 -EMC H22 C2 H23 109.470 3.000 -EMC H21 C2 C1 109.470 3.000 -EMC H22 C2 C1 109.470 3.000 -EMC H23 C2 C1 109.470 3.000 -EMC C2 C1 H12 109.470 3.000 -EMC C2 C1 H11 109.470 3.000 -EMC C2 C1 HG 109.500 3.000 -EMC H12 C1 H11 107.900 3.000 -EMC H12 C1 HG 109.500 3.000 -EMC H11 C1 HG 109.500 3.000 +EMC HG C1 C2 109.47 5.0 +EMC HG C1 H11 109.47 5.0 +EMC HG C1 H12 109.47 5.0 +EMC C2 C1 H11 109.471 3.00 +EMC C2 C1 H12 109.471 3.00 +EMC H11 C1 H12 109.471 3.00 +EMC C1 C2 H21 109.211 1.50 +EMC C1 C2 H22 109.211 1.50 +EMC C1 C2 H23 109.211 1.50 +EMC H21 C2 H22 109.363 1.50 +EMC H21 C2 H23 109.363 1.50 +EMC H22 C2 H23 109.363 1.50 loop_ _chem_comp_tor.comp_id @@ -90,4 +104,15 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -EMC var_1 H23 C2 C1 HG 54.761 20.000 3 +EMC sp3_sp3_1 H11 C1 C2 H21 180.000 10.0 3 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +EMC acedrg 311 'dictionary generator' +EMC 'acedrg_database' 12 'data source' +EMC rdkit 2019.09.1 'Chemoinformatics tool' +EMC servalcat 0.4.93 'optimization tool' +EMC metalCoord 0.1.63 'metal coordination analysis' diff --git a/e/EMT.cif b/e/EMT.cif index 68e718433..d050e302b 100644 --- a/e/EMT.cif +++ b/e/EMT.cif @@ -7,40 +7,41 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -EMT EMT '2-(ETHYLMERCURI-THIO)-BENZOIC ACID ' NON-POLYMER 22 13 . +EMT EMT "2-(ETHYLMERCURI-THIO)-BENZOIC ACID" NON-POLYMER 21 12 . data_comp_EMT loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -EMT OD1 O OC -0.500 0.000 0.000 0.000 -EMT CG C C 0.000 0.277 -0.771 0.945 -EMT OD2 O OC -0.500 1.196 -0.478 1.743 -EMT CZ C CR6 0.000 -0.476 -2.025 1.119 -EMT CE2 C CR16 0.000 -0.172 -2.887 2.177 -EMT HE2 H H 0.000 0.616 -2.633 2.875 -EMT CD2 C CR16 0.000 -0.876 -4.061 2.330 -EMT HD2 H H 0.000 -0.637 -4.730 3.147 -EMT CG1 C CR16 0.000 -1.889 -4.391 1.443 -EMT HG1 H H 0.000 -2.437 -5.316 1.573 -EMT CD1 C CR16 0.000 -2.206 -3.549 0.398 -EMT HD1 H H 0.000 -3.000 -3.814 -0.289 -EMT CE1 C CR6 0.000 -1.507 -2.359 0.226 -EMT SD S S2 0.000 -1.909 -1.281 -1.108 -EMT HG HG HG 0.000 -3.534 0.064 -0.072 -EMT C1 C CH2 0.000 -4.986 1.265 0.855 -EMT H11 H H 0.000 -4.585 1.663 1.790 -EMT H12 H H 0.000 -5.873 0.665 1.067 -EMT C2 C CH3 0.000 -5.360 2.422 -0.074 -EMT H23 H H 0.000 -4.500 3.007 -0.281 -EMT H22 H H 0.000 -5.749 2.038 -0.983 -EMT H21 H H 0.000 -6.093 3.030 0.390 +EMT HG HG HG HG 2.00 -1.351 0.168 -0.058 +EMT SD SD S S1 -1 0.496 -0.231 -1.455 +EMT C1 C1 C CH2 -1 -2.987 0.508 1.180 +EMT C2 C2 C CH3 0 -4.166 0.945 0.352 +EMT CE1 CE1 C CR6 0 1.840 -0.591 -0.509 +EMT CD1 CD1 C CR16 0 2.117 -1.944 -0.440 +EMT CG1 CG1 C CR16 0 3.188 -2.412 0.296 +EMT CD2 CD2 C CR16 0 3.987 -1.525 0.967 +EMT CE2 CE2 C CR16 0 3.718 -0.171 0.904 +EMT CZ CZ C CR6 0 2.644 0.339 0.171 +EMT CG CG C C 0 2.412 1.838 0.149 +EMT OD2 OD2 O OC -1 3.187 2.596 0.792 +EMT OD1 OD1 O O 0 1.460 2.335 -0.500 +EMT H11 H11 H H 0 -2.779 1.180 1.811 +EMT H12 H12 H H 0 -3.203 -0.292 1.635 +EMT H21 H21 H H 0 -4.941 1.055 0.927 +EMT H22 H22 H H 0 -4.355 0.272 -0.322 +EMT H23 H23 H H 0 -3.961 1.789 -0.081 +EMT HD1 HD1 H H 0 1.568 -2.548 -0.901 +EMT HG1 HG1 H H 0 3.368 -3.342 0.336 +EMT HD2 HD2 H H 0 4.720 -1.837 1.472 +EMT HE2 HE2 H H 0 4.277 0.424 1.372 loop_ _chem_comp_tree.comp_id @@ -48,61 +49,88 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -EMT OD1 n/a CG START -EMT CG OD1 CZ . -EMT OD2 CG . . -EMT CZ CG CE1 . -EMT CE2 CZ CD2 . -EMT HE2 CE2 . . +EMT OD1 n/a CG START +EMT CG OD1 CZ . +EMT OD2 CG . . +EMT CZ CG CE1 . +EMT CE2 CZ CD2 . +EMT HE2 CE2 . . EMT CD2 CE2 CG1 . -EMT HD2 CD2 . . +EMT HD2 CD2 . . EMT CG1 CD2 CD1 . -EMT HG1 CG1 . . +EMT HG1 CG1 . . EMT CD1 CG1 HD1 . -EMT HD1 CD1 . . -EMT CE1 CZ SD . -EMT SD CE1 HG . -EMT HG SD C1 . -EMT C1 HG C2 . -EMT H11 C1 . . -EMT H12 C1 . . -EMT C2 C1 H21 . -EMT H23 C2 . . -EMT H22 C2 . . -EMT H21 C2 . END -EMT CE1 CD1 . ADD +EMT HD1 CD1 . . +EMT CE1 CZ SD . +EMT SD CE1 HG . +EMT HG SD C1 . +EMT C1 HG C2 . +EMT H11 C1 . . +EMT H12 C1 . . +EMT C2 C1 H21 . +EMT H23 C2 . . +EMT H22 C2 . . +EMT H21 C2 . END +EMT CE1 CD1 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +EMT SD S(C[6a]C[6a]2) +EMT C1 C(CH3)(H)2 +EMT C2 C(CHH)(H)3 +EMT CE1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(S){1|C<3>,2|H<1>} +EMT CD1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +EMT CG1 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|S<1>} +EMT CD2 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +EMT CE2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<1>} +EMT CZ C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO){1|C<3>,2|H<1>} +EMT CG C(C[6a]C[6a]2)(O)2 +EMT OD2 O(CC[6a]O) +EMT OD1 O(CC[6a]O) +EMT H11 H(CCH) +EMT H12 H(CCH) +EMT H21 H(CCHH) +EMT H22 H(CCHH) +EMT H23 H(CCHH) +EMT HD1 H(C[6a]C[6a]2) +EMT HG1 H(C[6a]C[6a]2) +EMT HD2 H(C[6a]C[6a]2) +EMT HE2 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -EMT HG SD single 2.600 0.020 2.600 0.020 -EMT SD CE1 single 1.695 0.020 1.695 0.020 -EMT C1 HG single 2.362 0.020 2.362 0.020 -EMT C2 C1 single 1.513 0.020 1.513 0.020 -EMT H11 C1 single 1.089 0.010 0.989 0.005 -EMT H12 C1 single 1.089 0.010 0.989 0.005 -EMT H21 C2 single 1.089 0.010 0.989 0.005 -EMT H22 C2 single 1.089 0.010 0.989 0.005 -EMT H23 C2 single 1.089 0.010 0.989 0.005 -EMT CE1 CD1 double 1.390 0.020 1.390 0.020 -EMT CE1 CZ single 1.487 0.020 1.487 0.020 -EMT CD1 CG1 single 1.390 0.020 1.390 0.020 -EMT HD1 CD1 single 1.082 0.013 0.975 0.010 -EMT CG1 CD2 double 1.390 0.020 1.390 0.020 -EMT HG1 CG1 single 1.082 0.013 0.975 0.010 -EMT CD2 CE2 single 1.390 0.020 1.390 0.020 -EMT HD2 CD2 single 1.082 0.013 0.975 0.010 -EMT CE2 CZ double 1.390 0.020 1.390 0.020 -EMT HE2 CE2 single 1.082 0.013 0.975 0.010 -EMT CZ CG single 1.500 0.020 1.500 0.020 -EMT OD2 CG deloc 1.250 0.020 1.250 0.020 -EMT CG OD1 deloc 1.250 0.020 1.250 0.020 +EMT SD HG SINGLE n 2.35 0.01 2.35 0.01 +EMT HG C1 SINGLE n 2.08 0.03 2.08 0.03 +EMT SD CE1 SINGLE n 1.677 0.0200 1.677 0.0200 +EMT C1 C2 SINGLE n 1.506 0.0200 1.506 0.0200 +EMT CE1 CD1 DOUBLE y 1.383 0.0118 1.383 0.0118 +EMT CE1 CZ SINGLE y 1.396 0.0108 1.396 0.0108 +EMT CD1 CG1 SINGLE y 1.384 0.0100 1.384 0.0100 +EMT CG1 CD2 DOUBLE y 1.376 0.0151 1.376 0.0151 +EMT CD2 CE2 SINGLE y 1.382 0.0111 1.382 0.0111 +EMT CE2 CZ DOUBLE y 1.391 0.0100 1.391 0.0100 +EMT CZ CG SINGLE n 1.508 0.0101 1.508 0.0101 +EMT CG OD2 SINGLE n 1.255 0.0175 1.255 0.0175 +EMT CG OD1 DOUBLE n 1.255 0.0175 1.255 0.0175 +EMT C1 H11 SINGLE n 1.092 0.0100 0.945 0.0129 +EMT C1 H12 SINGLE n 1.092 0.0100 0.945 0.0129 +EMT C2 H21 SINGLE n 1.092 0.0100 0.971 0.0161 +EMT C2 H22 SINGLE n 1.092 0.0100 0.971 0.0161 +EMT C2 H23 SINGLE n 1.092 0.0100 0.971 0.0161 +EMT CD1 HD1 SINGLE n 1.085 0.0150 0.937 0.0168 +EMT CG1 HG1 SINGLE n 1.085 0.0150 0.948 0.0100 +EMT CD2 HD2 SINGLE n 1.085 0.0150 0.943 0.0175 +EMT CE2 HE2 SINGLE n 1.085 0.0150 0.942 0.0169 loop_ _chem_comp_angle.comp_id @@ -111,41 +139,41 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -EMT OD1 CG OD2 123.000 3.000 -EMT OD1 CG CZ 120.000 3.000 -EMT OD2 CG CZ 120.000 3.000 -EMT CG CZ CE2 120.000 3.000 -EMT CG CZ CE1 120.000 3.000 -EMT CE2 CZ CE1 120.000 3.000 -EMT CZ CE2 HE2 120.000 3.000 -EMT CZ CE2 CD2 120.000 3.000 -EMT HE2 CE2 CD2 120.000 3.000 -EMT CE2 CD2 HD2 120.000 3.000 -EMT CE2 CD2 CG1 120.000 3.000 -EMT HD2 CD2 CG1 120.000 3.000 -EMT CD2 CG1 HG1 120.000 3.000 -EMT CD2 CG1 CD1 120.000 3.000 -EMT HG1 CG1 CD1 120.000 3.000 -EMT CG1 CD1 HD1 120.000 3.000 -EMT CG1 CD1 CE1 120.000 3.000 -EMT HD1 CD1 CE1 120.000 3.000 -EMT CZ CE1 SD 120.000 3.000 -EMT CZ CE1 CD1 120.000 3.000 -EMT SD CE1 CD1 120.000 3.000 -EMT CE1 SD HG 100.021 3.000 -EMT SD HG C1 180.000 3.000 -EMT HG C1 H11 109.500 3.000 -EMT HG C1 H12 109.500 3.000 -EMT HG C1 C2 109.500 3.000 -EMT H11 C1 H12 107.900 3.000 -EMT H11 C1 C2 109.470 3.000 -EMT H12 C1 C2 109.470 3.000 -EMT C1 C2 H23 109.470 3.000 -EMT C1 C2 H22 109.470 3.000 -EMT C1 C2 H21 109.470 3.000 -EMT H23 C2 H22 109.470 3.000 -EMT H23 C2 H21 109.470 3.000 -EMT H22 C2 H21 109.470 3.000 +EMT HG SD CE1 109.47 5.0 +EMT HG C1 C2 109.47 5.0 +EMT HG C1 H11 109.47 5.0 +EMT HG C1 H12 109.47 5.0 +EMT C2 C1 H11 109.471 3.00 +EMT C2 C1 H12 109.471 3.00 +EMT H11 C1 H12 109.471 3.00 +EMT C1 C2 H21 109.211 1.50 +EMT C1 C2 H22 109.211 1.50 +EMT C1 C2 H23 109.211 1.50 +EMT H21 C2 H22 109.363 1.50 +EMT H21 C2 H23 109.363 1.50 +EMT H22 C2 H23 109.363 1.50 +EMT SD CE1 CD1 120.018 3.00 +EMT SD CE1 CZ 120.018 3.00 +EMT CD1 CE1 CZ 119.965 1.50 +EMT CE1 CD1 CG1 120.194 3.00 +EMT CE1 CD1 HD1 119.528 1.50 +EMT CG1 CD1 HD1 120.278 1.50 +EMT CD1 CG1 CD2 119.916 1.50 +EMT CD1 CG1 HG1 119.941 1.50 +EMT CD2 CG1 HG1 120.143 1.50 +EMT CG1 CD2 CE2 119.809 1.50 +EMT CG1 CD2 HD2 120.151 1.50 +EMT CE2 CD2 HD2 120.040 1.50 +EMT CD2 CE2 CZ 121.037 1.50 +EMT CD2 CE2 HE2 119.714 1.50 +EMT CZ CE2 HE2 119.250 1.50 +EMT CE1 CZ CE2 119.079 2.74 +EMT CE1 CZ CG 121.037 3.00 +EMT CE2 CZ CG 119.884 1.50 +EMT CZ CG OD2 117.869 2.81 +EMT CZ CG OD1 117.869 2.81 +EMT OD2 CG OD1 124.263 2.43 +EMT SD HG C1 180.0 5.0 loop_ _chem_comp_tor.comp_id @@ -157,46 +185,56 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -EMT var_1 OD1 CG CZ CE1 0.018 20.000 1 -EMT CONST_1 CG CZ CE2 CD2 180.000 0.000 0 -EMT CONST_2 CZ CE2 CD2 CG1 0.000 0.000 0 -EMT CONST_3 CE2 CD2 CG1 CD1 0.000 0.000 0 -EMT CONST_4 CD2 CG1 CD1 CE1 0.000 0.000 0 -EMT CONST_5 CG CZ CE1 SD 0.000 0.000 0 -EMT CONST_6 CZ CE1 CD1 CG1 0.000 0.000 0 -EMT var_2 CZ CE1 SD HG -90.231 20.000 1 -EMT var_3 CE1 SD HG C1 180.000 20.000 1 -EMT var_4 H11 C1 HG SD 180.000 20.000 1 -EMT var_5 HG C1 C2 H21 179.988 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -EMT chir_01 HG SD C1 . cross0 +EMT sp3_sp3_1 H11 C1 C2 H21 180.000 10.0 3 +EMT const_0 CG1 CD1 CE1 SD 180.000 0.0 1 +EMT const_1 SD CE1 CZ CG 0.000 0.0 1 +EMT const_2 CE1 CD1 CG1 CD2 0.000 0.0 1 +EMT const_3 CE2 CD2 CG1 CD1 0.000 0.0 1 +EMT const_4 CG1 CD2 CE2 CZ 0.000 0.0 1 +EMT const_5 CD2 CE2 CZ CG 180.000 0.0 1 +EMT sp2_sp2_1 OD2 CG CZ CE1 180.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -EMT plan-1 CE1 0.020 -EMT plan-1 SD 0.020 EMT plan-1 CD1 0.020 -EMT plan-1 CZ 0.020 -EMT plan-1 CG1 0.020 EMT plan-1 CD2 0.020 +EMT plan-1 CE1 0.020 EMT plan-1 CE2 0.020 +EMT plan-1 CG 0.020 +EMT plan-1 CG1 0.020 +EMT plan-1 CZ 0.020 EMT plan-1 HD1 0.020 -EMT plan-1 HG1 0.020 EMT plan-1 HD2 0.020 EMT plan-1 HE2 0.020 -EMT plan-1 CG 0.020 -EMT plan-2 CG 0.020 -EMT plan-2 CZ 0.020 -EMT plan-2 OD2 0.020 +EMT plan-1 HG1 0.020 +EMT plan-1 SD 0.020 +EMT plan-2 CG 0.020 +EMT plan-2 CZ 0.020 EMT plan-2 OD1 0.020 +EMT plan-2 OD2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +EMT ring-1 CE1 YES +EMT ring-1 CD1 YES +EMT ring-1 CG1 YES +EMT ring-1 CD2 YES +EMT ring-1 CE2 YES +EMT ring-1 CZ YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +EMT acedrg 311 'dictionary generator' +EMT 'acedrg_database' 12 'data source' +EMT rdkit 2019.09.1 'Chemoinformatics tool' +EMT servalcat 0.4.93 'optimization tool' +EMT metalCoord 0.1.63 'metal coordination analysis' diff --git a/e/EQQ.cif b/e/EQQ.cif new file mode 100644 index 000000000..594776a11 --- /dev/null +++ b/e/EQQ.cif @@ -0,0 +1,740 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +EQQ EQQ "Ruthenium (bis-(tetraazaphenanthrene)) (11,12-dicyano-dipyridophenazine)" NON-POLYMER 74 54 . + +data_comp_EQQ +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +EQQ RU RU RU RU 0.00 15.693 24.479 9.470 +EQQ N01 N01 N NSP 0 20.688 16.072 16.905 +EQQ C02 C02 C CSP 0 19.933 16.573 16.208 +EQQ C03 C03 C CR6 0 18.978 17.208 15.325 +EQQ C04 C04 C CR6 0 17.729 16.570 15.061 +EQQ C05 C05 C CR16 0 16.818 17.158 14.228 +EQQ C06 C06 C CR16 0 19.273 18.411 14.748 +EQQ C07 C07 C CR66 0 18.352 19.028 13.893 +EQQ C08 C08 C CR66 0 17.102 18.390 13.629 +EQQ C10 C10 C CR66 0 17.754 20.765 12.526 +EQQ C11 C11 C CR66 0 16.504 20.128 12.262 +EQQ C13 C13 C CR66 0 18.058 22.053 11.904 +EQQ C14 C14 C CR16 0 19.268 22.720 12.131 +EQQ C15 C15 C CR16 0 19.495 23.924 11.519 +EQQ C16 C16 C CR16 0 18.504 24.452 10.682 +EQQ C18 C18 C CR66 0 17.117 22.666 11.042 +EQQ C19 C19 C CR66 0 15.839 22.014 10.770 +EQQ C20 C20 C CR66 0 15.538 20.768 11.370 +EQQ C23 C23 C CR16 0 13.822 22.063 9.689 +EQQ C24 C24 C CR16 0 13.435 20.832 10.235 +EQQ C25 C25 C CR16 0 14.298 20.184 11.078 +EQQ C27 C27 C CR16 0 12.863 25.582 8.732 +EQQ C28 C28 C CR16 0 11.886 25.840 7.764 +EQQ C30 C30 C CR66 0 14.217 24.662 7.126 +EQQ C31 C31 C CR66 0 13.227 24.923 6.142 +EQQ C32 C32 C CR16 0 13.473 24.552 4.784 +EQQ C33 C33 C CR16 0 14.627 23.960 4.420 +EQQ C34 C34 C CR66 0 15.649 23.679 5.378 +EQQ C36 C36 C CR16 0 17.718 22.847 5.926 +EQQ C37 C37 C CR16 0 17.514 23.195 7.267 +EQQ C38 C38 C CR66 0 15.445 24.032 6.739 +EQQ C41 C41 C CR16 0 14.231 24.807 12.222 +EQQ C42 C42 C CR16 0 13.888 25.611 13.314 +EQQ C44 C44 C CR66 0 14.993 27.389 12.372 +EQQ C45 C45 C CR66 0 15.341 26.570 11.265 +EQQ C46 C46 C CR16 0 15.424 28.752 12.399 +EQQ C47 C47 C CR16 0 16.153 29.273 11.394 +EQQ C48 C48 C CR66 0 16.525 28.485 10.262 +EQQ C49 C49 C CR66 0 16.117 27.125 10.195 +EQQ C52 C52 C CR16 0 17.575 28.248 8.234 +EQQ C53 C53 C CR16 0 17.173 26.909 8.170 +EQQ C54 C54 C CSP 0 17.431 15.296 15.679 +EQQ N09 N09 N NRD6 0 18.662 20.220 13.331 +EQQ N12 N12 N NRD6 0 16.187 18.956 12.807 +EQQ N17 N17 N NRD6 1 17.345 23.857 10.443 +EQQ N22 N22 N NRD6 1 14.982 22.651 9.940 +EQQ N26 N26 N NRD6 1 14.014 25.002 8.422 +EQQ N29 N29 N NRD6 0 12.049 25.525 6.499 +EQQ N35 N35 N NRD6 0 16.819 23.076 4.996 +EQQ N39 N39 N NRD6 1 16.395 23.779 7.672 +EQQ N40 N40 N NRD6 1 14.948 25.275 11.210 +EQQ N43 N43 N NRD6 0 14.251 26.871 13.401 +EQQ N50 N50 N NRD6 1 16.454 26.352 9.135 +EQQ N51 N51 N NRD6 0 17.267 29.027 9.246 +EQQ N55 N55 N NSP 0 17.195 14.291 16.168 +EQQ H1 H1 H H 0 15.996 16.737 14.056 +EQQ H2 H2 H H 0 20.096 18.829 14.923 +EQQ H3 H3 H H 0 19.924 22.350 12.697 +EQQ H4 H4 H H 0 20.301 24.390 11.657 +EQQ H5 H5 H H 0 18.669 25.280 10.266 +EQQ H6 H6 H H 0 13.221 22.500 9.111 +EQQ H7 H7 H H 0 12.597 20.459 10.024 +EQQ H8 H8 H H 0 14.055 19.355 11.454 +EQQ H9 H9 H H 0 12.698 25.830 9.635 +EQQ H10 H10 H H 0 11.075 26.259 8.030 +EQQ H11 H11 H H 0 12.815 24.725 4.131 +EQQ H12 H12 H H 0 14.763 23.725 3.517 +EQQ H13 H13 H H 0 18.536 22.429 5.679 +EQQ H14 H14 H H 0 18.195 23.008 7.903 +EQQ H15 H15 H H 0 13.944 23.901 12.207 +EQQ H16 H16 H H 0 13.372 25.234 14.019 +EQQ H17 H17 H H 0 15.192 29.295 13.135 +EQQ H18 H18 H H 0 16.423 30.175 11.438 +EQQ H19 H19 H H 0 18.090 28.608 7.520 +EQQ H20 H20 H H 0 17.421 26.386 7.416 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +EQQ N01 N(CC[6a]) +EQQ C02 C(C[6a]C[6a]2)(N) +EQQ C03 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(CN){1|C<3>,1|H<1>,1|N<2>} +EQQ C04 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(CN){1|C<3>,1|H<1>,1|N<2>} +EQQ C05 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(H){1|C<2>,1|N<2>,2|C<3>} +EQQ C06 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(H){1|C<2>,1|N<2>,2|C<3>} +EQQ C07 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|C<2>,1|H<1>,3|C<3>} +EQQ C08 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|C<2>,1|H<1>,3|C<3>} +EQQ C10 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +EQQ C11 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +EQQ C13 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +EQQ C14 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +EQQ C15 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +EQQ C16 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +EQQ C18 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +EQQ C19 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +EQQ C20 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +EQQ C23 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +EQQ C24 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +EQQ C25 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +EQQ C27 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +EQQ C28 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +EQQ C30 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +EQQ C31 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +EQQ C32 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +EQQ C33 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +EQQ C34 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +EQQ C36 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +EQQ C37 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +EQQ C38 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +EQQ C41 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +EQQ C42 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +EQQ C44 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +EQQ C45 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +EQQ C46 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +EQQ C47 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +EQQ C48 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +EQQ C49 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +EQQ C52 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +EQQ C53 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +EQQ C54 C(C[6a]C[6a]2)(N) +EQQ N09 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +EQQ N12 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +EQQ N17 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +EQQ N22 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +EQQ N26 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +EQQ N29 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +EQQ N35 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +EQQ N39 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +EQQ N40 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +EQQ N43 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +EQQ N50 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +EQQ N51 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +EQQ N55 N(CC[6a]) +EQQ H1 H(C[6a]C[6a,6a]C[6a]) +EQQ H2 H(C[6a]C[6a,6a]C[6a]) +EQQ H3 H(C[6a]C[6a,6a]C[6a]) +EQQ H4 H(C[6a]C[6a]2) +EQQ H5 H(C[6a]C[6a]N[6a]) +EQQ H6 H(C[6a]C[6a]N[6a]) +EQQ H7 H(C[6a]C[6a]2) +EQQ H8 H(C[6a]C[6a,6a]C[6a]) +EQQ H9 H(C[6a]C[6a]N[6a]) +EQQ H10 H(C[6a]C[6a]N[6a]) +EQQ H11 H(C[6a]C[6a,6a]C[6a]) +EQQ H12 H(C[6a]C[6a,6a]C[6a]) +EQQ H13 H(C[6a]C[6a]N[6a]) +EQQ H14 H(C[6a]C[6a]N[6a]) +EQQ H15 H(C[6a]C[6a]N[6a]) +EQQ H16 H(C[6a]C[6a]N[6a]) +EQQ H17 H(C[6a]C[6a,6a]C[6a]) +EQQ H18 H(C[6a]C[6a,6a]C[6a]) +EQQ H19 H(C[6a]C[6a]N[6a]) +EQQ H20 H(C[6a]C[6a]N[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +EQQ N39 RU SINGLE n 2.07 0.06 2.07 0.06 +EQQ N26 RU SINGLE n 2.07 0.06 2.07 0.06 +EQQ N50 RU SINGLE n 2.07 0.06 2.07 0.06 +EQQ RU N22 SINGLE n 2.07 0.06 2.07 0.06 +EQQ RU N17 SINGLE n 2.07 0.06 2.07 0.06 +EQQ RU N40 SINGLE n 2.07 0.06 2.07 0.06 +EQQ C32 C33 DOUBLE y 1.343 0.0100 1.343 0.0100 +EQQ C33 C34 SINGLE y 1.427 0.0100 1.427 0.0100 +EQQ C31 C32 SINGLE y 1.427 0.0100 1.427 0.0100 +EQQ C34 N35 SINGLE y 1.370 0.0100 1.370 0.0100 +EQQ C36 N35 DOUBLE y 1.312 0.0100 1.312 0.0100 +EQQ C34 C38 DOUBLE y 1.433 0.0200 1.433 0.0200 +EQQ C36 C37 SINGLE y 1.397 0.0157 1.397 0.0157 +EQQ C31 N29 DOUBLE y 1.370 0.0100 1.370 0.0100 +EQQ C30 C31 SINGLE y 1.433 0.0200 1.433 0.0200 +EQQ C28 N29 SINGLE y 1.312 0.0100 1.312 0.0100 +EQQ C30 C38 SINGLE y 1.446 0.0200 1.446 0.0200 +EQQ C38 N39 SINGLE y 1.357 0.0106 1.357 0.0106 +EQQ C30 N26 DOUBLE y 1.357 0.0106 1.357 0.0106 +EQQ C37 N39 DOUBLE y 1.326 0.0100 1.326 0.0100 +EQQ C27 C28 DOUBLE y 1.397 0.0157 1.397 0.0157 +EQQ C52 C53 SINGLE y 1.397 0.0157 1.397 0.0157 +EQQ C53 N50 DOUBLE y 1.326 0.0100 1.326 0.0100 +EQQ C52 N51 DOUBLE y 1.312 0.0100 1.312 0.0100 +EQQ C27 N26 SINGLE y 1.326 0.0100 1.326 0.0100 +EQQ C49 N50 SINGLE y 1.357 0.0106 1.357 0.0106 +EQQ C48 N51 SINGLE y 1.370 0.0100 1.370 0.0100 +EQQ C23 N22 DOUBLE y 1.325 0.0104 1.325 0.0104 +EQQ C23 C24 SINGLE y 1.402 0.0103 1.402 0.0103 +EQQ C19 N22 SINGLE y 1.352 0.0100 1.352 0.0100 +EQQ C48 C49 SINGLE y 1.433 0.0200 1.433 0.0200 +EQQ C45 C49 DOUBLE y 1.446 0.0200 1.446 0.0200 +EQQ C47 C48 DOUBLE y 1.427 0.0100 1.427 0.0100 +EQQ C24 C25 DOUBLE y 1.369 0.0100 1.369 0.0100 +EQQ C16 N17 DOUBLE y 1.325 0.0104 1.325 0.0104 +EQQ C18 N17 SINGLE y 1.352 0.0100 1.352 0.0100 +EQQ C15 C16 SINGLE y 1.402 0.0103 1.402 0.0103 +EQQ C18 C19 DOUBLE y 1.452 0.0200 1.452 0.0200 +EQQ C19 C20 SINGLE y 1.416 0.0200 1.416 0.0200 +EQQ C13 C18 SINGLE y 1.416 0.0200 1.416 0.0200 +EQQ C45 N40 SINGLE y 1.357 0.0106 1.357 0.0106 +EQQ C41 N40 DOUBLE y 1.326 0.0100 1.326 0.0100 +EQQ C20 C25 SINGLE y 1.398 0.0100 1.398 0.0100 +EQQ C44 C45 SINGLE y 1.433 0.0200 1.433 0.0200 +EQQ C46 C47 SINGLE y 1.343 0.0100 1.343 0.0100 +EQQ C11 C20 DOUBLE y 1.460 0.0100 1.460 0.0100 +EQQ C14 C15 DOUBLE y 1.369 0.0100 1.369 0.0100 +EQQ C13 C14 SINGLE y 1.398 0.0100 1.398 0.0100 +EQQ C10 C13 DOUBLE y 1.460 0.0100 1.460 0.0100 +EQQ C41 C42 SINGLE y 1.397 0.0157 1.397 0.0157 +EQQ C10 C11 SINGLE y 1.425 0.0100 1.425 0.0100 +EQQ C11 N12 SINGLE y 1.329 0.0100 1.329 0.0100 +EQQ C44 C46 DOUBLE y 1.427 0.0100 1.427 0.0100 +EQQ C44 N43 SINGLE y 1.370 0.0100 1.370 0.0100 +EQQ C10 N09 SINGLE y 1.329 0.0100 1.329 0.0100 +EQQ C08 N12 DOUBLE y 1.355 0.0100 1.355 0.0100 +EQQ C42 N43 DOUBLE y 1.312 0.0100 1.312 0.0100 +EQQ C07 N09 DOUBLE y 1.355 0.0100 1.355 0.0100 +EQQ C07 C08 SINGLE y 1.430 0.0103 1.430 0.0103 +EQQ C05 C08 SINGLE y 1.400 0.0100 1.400 0.0100 +EQQ C06 C07 SINGLE y 1.400 0.0100 1.400 0.0100 +EQQ C04 C05 DOUBLE y 1.367 0.0100 1.367 0.0100 +EQQ C03 C06 DOUBLE y 1.367 0.0100 1.367 0.0100 +EQQ C03 C04 SINGLE y 1.427 0.0119 1.427 0.0119 +EQQ C04 C54 SINGLE n 1.447 0.0200 1.447 0.0200 +EQQ C02 C03 SINGLE n 1.447 0.0200 1.447 0.0200 +EQQ C54 N55 TRIPLE n 1.143 0.0104 1.143 0.0104 +EQQ N01 C02 TRIPLE n 1.143 0.0104 1.143 0.0104 +EQQ C05 H1 SINGLE n 1.085 0.0150 0.939 0.0105 +EQQ C06 H2 SINGLE n 1.085 0.0150 0.939 0.0105 +EQQ C14 H3 SINGLE n 1.085 0.0150 0.943 0.0165 +EQQ C15 H4 SINGLE n 1.085 0.0150 0.941 0.0183 +EQQ C16 H5 SINGLE n 1.085 0.0150 0.942 0.0200 +EQQ C23 H6 SINGLE n 1.085 0.0150 0.942 0.0200 +EQQ C24 H7 SINGLE n 1.085 0.0150 0.941 0.0183 +EQQ C25 H8 SINGLE n 1.085 0.0150 0.943 0.0165 +EQQ C27 H9 SINGLE n 1.085 0.0150 0.951 0.0200 +EQQ C28 H10 SINGLE n 1.085 0.0150 0.951 0.0200 +EQQ C32 H11 SINGLE n 1.085 0.0150 0.943 0.0165 +EQQ C33 H12 SINGLE n 1.085 0.0150 0.943 0.0165 +EQQ C36 H13 SINGLE n 1.085 0.0150 0.951 0.0200 +EQQ C37 H14 SINGLE n 1.085 0.0150 0.951 0.0200 +EQQ C41 H15 SINGLE n 1.085 0.0150 0.951 0.0200 +EQQ C42 H16 SINGLE n 1.085 0.0150 0.951 0.0200 +EQQ C46 H17 SINGLE n 1.085 0.0150 0.943 0.0165 +EQQ C47 H18 SINGLE n 1.085 0.0150 0.943 0.0165 +EQQ C52 H19 SINGLE n 1.085 0.0150 0.951 0.0200 +EQQ C53 H20 SINGLE n 1.085 0.0150 0.951 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +EQQ RU N39 C38 121.1445 5.0 +EQQ RU N39 C37 121.1445 5.0 +EQQ RU N26 C30 121.1445 5.0 +EQQ RU N26 C27 121.1445 5.0 +EQQ RU N50 C53 121.1445 5.0 +EQQ RU N50 C49 121.1445 5.0 +EQQ RU N22 C23 121.4075 5.0 +EQQ RU N22 C19 121.4075 5.0 +EQQ RU N17 C16 121.4075 5.0 +EQQ RU N17 C18 121.4075 5.0 +EQQ RU N40 C45 121.1445 5.0 +EQQ RU N40 C41 121.1445 5.0 +EQQ C03 C02 N01 180.000 3.00 +EQQ C06 C03 C04 120.284 1.50 +EQQ C06 C03 C02 120.079 2.79 +EQQ C04 C03 C02 119.638 1.50 +EQQ C05 C04 C03 120.284 1.50 +EQQ C05 C04 C54 120.079 2.79 +EQQ C03 C04 C54 119.638 1.50 +EQQ C08 C05 C04 120.316 1.50 +EQQ C08 C05 H1 119.543 1.63 +EQQ C04 C05 H1 120.141 1.50 +EQQ C07 C06 C03 120.316 1.50 +EQQ C07 C06 H2 119.543 1.63 +EQQ C03 C06 H2 120.141 1.50 +EQQ N09 C07 C08 121.394 1.50 +EQQ N09 C07 C06 119.206 1.50 +EQQ C08 C07 C06 119.400 1.50 +EQQ N12 C08 C07 121.394 1.50 +EQQ N12 C08 C05 119.206 1.50 +EQQ C07 C08 C05 119.400 1.50 +EQQ C13 C10 C11 119.623 1.50 +EQQ C13 C10 N09 118.567 1.50 +EQQ C11 C10 N09 121.811 1.50 +EQQ C20 C11 C10 119.623 1.50 +EQQ C20 C11 N12 118.567 1.50 +EQQ C10 C11 N12 121.811 1.50 +EQQ C18 C13 C14 118.239 1.50 +EQQ C18 C13 C10 120.424 1.50 +EQQ C14 C13 C10 121.337 1.50 +EQQ C15 C14 C13 119.240 1.50 +EQQ C15 C14 H3 120.391 1.50 +EQQ C13 C14 H3 120.369 1.50 +EQQ C16 C15 C14 118.678 1.50 +EQQ C16 C15 H4 120.472 1.50 +EQQ C14 C15 H4 120.850 1.50 +EQQ N17 C16 C15 124.071 1.50 +EQQ N17 C16 H5 117.760 1.50 +EQQ C15 C16 H5 118.169 1.50 +EQQ N17 C18 C19 117.460 1.50 +EQQ N17 C18 C13 122.586 1.50 +EQQ C19 C18 C13 119.954 1.50 +EQQ N22 C19 C18 117.460 1.50 +EQQ N22 C19 C20 122.586 1.50 +EQQ C18 C19 C20 119.954 1.50 +EQQ C19 C20 C25 118.239 1.50 +EQQ C19 C20 C11 120.424 1.50 +EQQ C25 C20 C11 121.337 1.50 +EQQ N22 C23 C24 124.071 1.50 +EQQ N22 C23 H6 117.760 1.50 +EQQ C24 C23 H6 118.169 1.50 +EQQ C23 C24 C25 118.678 1.50 +EQQ C23 C24 H7 120.472 1.50 +EQQ C25 C24 H7 120.850 1.50 +EQQ C24 C25 C20 119.240 1.50 +EQQ C24 C25 H8 120.391 1.50 +EQQ C20 C25 H8 120.369 1.50 +EQQ C28 C27 N26 122.153 1.50 +EQQ C28 C27 H9 118.996 2.52 +EQQ N26 C27 H9 118.851 3.00 +EQQ N29 C28 C27 122.209 1.50 +EQQ N29 C28 H10 118.759 1.50 +EQQ C27 C28 H10 119.032 2.52 +EQQ C31 C30 C38 119.877 1.50 +EQQ C31 C30 N26 120.215 1.50 +EQQ C38 C30 N26 119.908 1.50 +EQQ C32 C31 N29 120.160 1.50 +EQQ C32 C31 C30 119.625 1.50 +EQQ N29 C31 C30 120.215 1.50 +EQQ C33 C32 C31 120.498 1.50 +EQQ C33 C32 H11 119.806 1.50 +EQQ C31 C32 H11 119.696 1.50 +EQQ C32 C33 C34 120.498 1.50 +EQQ C32 C33 H12 119.806 1.50 +EQQ C34 C33 H12 119.696 1.50 +EQQ C33 C34 N35 120.160 1.50 +EQQ C33 C34 C38 119.625 1.50 +EQQ N35 C34 C38 120.215 1.50 +EQQ N35 C36 C37 122.209 1.50 +EQQ N35 C36 H13 118.759 1.50 +EQQ C37 C36 H13 119.032 2.52 +EQQ C36 C37 N39 122.153 1.50 +EQQ C36 C37 H14 118.996 2.52 +EQQ N39 C37 H14 118.851 3.00 +EQQ C34 C38 C30 119.877 1.50 +EQQ C34 C38 N39 120.215 1.50 +EQQ C30 C38 N39 119.908 1.50 +EQQ N40 C41 C42 122.153 1.50 +EQQ N40 C41 H15 118.851 3.00 +EQQ C42 C41 H15 118.996 2.52 +EQQ C41 C42 N43 122.209 1.50 +EQQ C41 C42 H16 119.032 2.52 +EQQ N43 C42 H16 118.759 1.50 +EQQ C45 C44 C46 119.625 1.50 +EQQ C45 C44 N43 120.215 1.50 +EQQ C46 C44 N43 120.160 1.50 +EQQ C49 C45 N40 119.908 1.50 +EQQ C49 C45 C44 119.877 1.50 +EQQ N40 C45 C44 120.215 1.50 +EQQ C47 C46 C44 120.498 1.50 +EQQ C47 C46 H17 119.806 1.50 +EQQ C44 C46 H17 119.696 1.50 +EQQ C48 C47 C46 120.498 1.50 +EQQ C48 C47 H18 119.696 1.50 +EQQ C46 C47 H18 119.806 1.50 +EQQ N51 C48 C49 120.215 1.50 +EQQ N51 C48 C47 120.160 1.50 +EQQ C49 C48 C47 119.625 1.50 +EQQ N50 C49 C48 120.215 1.50 +EQQ N50 C49 C45 119.908 1.50 +EQQ C48 C49 C45 119.877 1.50 +EQQ C53 C52 N51 122.209 1.50 +EQQ C53 C52 H19 119.032 2.52 +EQQ N51 C52 H19 118.759 1.50 +EQQ C52 C53 N50 122.153 1.50 +EQQ C52 C53 H20 118.996 2.52 +EQQ N50 C53 H20 118.851 3.00 +EQQ C04 C54 N55 180.000 3.00 +EQQ C10 N09 C07 116.796 1.50 +EQQ C11 N12 C08 116.796 1.50 +EQQ C16 N17 C18 117.185 1.50 +EQQ C23 N22 C19 117.185 1.50 +EQQ C30 N26 C27 117.711 1.50 +EQQ C31 N29 C28 117.496 1.50 +EQQ C34 N35 C36 117.496 1.50 +EQQ C38 N39 C37 117.711 1.50 +EQQ C45 N40 C41 117.711 1.50 +EQQ C44 N43 C42 117.496 1.50 +EQQ C53 N50 C49 117.711 1.50 +EQQ C52 N51 C48 117.496 1.50 +EQQ N22 RU N26 90.0 2.69 +EQQ N22 RU N40 90.0 2.69 +EQQ N22 RU N17 90.0 2.69 +EQQ N22 RU N39 90.0 2.69 +EQQ N22 RU N50 180.0 3.12 +EQQ N26 RU N40 90.0 2.69 +EQQ N26 RU N17 180.0 3.12 +EQQ N26 RU N39 90.0 2.69 +EQQ N26 RU N50 90.0 2.69 +EQQ N40 RU N17 90.0 2.69 +EQQ N40 RU N39 180.0 3.12 +EQQ N40 RU N50 90.0 2.69 +EQQ N17 RU N39 90.0 2.69 +EQQ N17 RU N50 90.0 2.69 +EQQ N39 RU N50 90.0 2.69 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +EQQ const_0 C18 C13 C14 C15 0.000 0.0 1 +EQQ const_1 C14 C13 C18 N17 0.000 0.0 1 +EQQ const_2 C13 C14 C15 C16 0.000 0.0 1 +EQQ const_3 C14 C15 C16 N17 0.000 0.0 1 +EQQ const_4 C15 C16 N17 C18 0.000 0.0 1 +EQQ const_5 N17 C18 C19 N22 0.000 0.0 1 +EQQ const_6 C19 C18 N17 C16 180.000 0.0 1 +EQQ const_7 N22 C19 C20 C25 0.000 0.0 1 +EQQ const_8 C18 C19 N22 C23 180.000 0.0 1 +EQQ const_9 C19 C20 C25 C24 0.000 0.0 1 +EQQ const_10 N22 C23 C24 C25 0.000 0.0 1 +EQQ const_11 C24 C23 N22 C19 0.000 0.0 1 +EQQ const_12 C23 C24 C25 C20 0.000 0.0 1 +EQQ const_13 N26 C27 C28 N29 0.000 0.0 1 +EQQ const_14 C28 C27 N26 C30 0.000 0.0 1 +EQQ const_15 C27 C28 N29 C31 0.000 0.0 1 +EQQ const_16 C38 C30 C31 C32 0.000 0.0 1 +EQQ const_17 C31 C30 C38 C34 0.000 0.0 1 +EQQ const_18 C31 C30 N26 C27 0.000 0.0 1 +EQQ const_19 N29 C31 C32 C33 180.000 0.0 1 +EQQ const_20 C32 C31 N29 C28 180.000 0.0 1 +EQQ const_21 C31 C32 C33 C34 0.000 0.0 1 +EQQ const_22 C32 C33 C34 N35 180.000 0.0 1 +EQQ const_23 C33 C34 C38 C30 0.000 0.0 1 +EQQ const_24 C33 C34 N35 C36 180.000 0.0 1 +EQQ const_25 N35 C36 C37 N39 0.000 0.0 1 +EQQ const_26 C37 C36 N35 C34 0.000 0.0 1 +EQQ const_27 C36 C37 N39 C38 0.000 0.0 1 +EQQ const_28 C34 C38 N39 C37 0.000 0.0 1 +EQQ const_29 C02 C03 C04 C54 0.000 0.0 1 +EQQ const_30 C02 C03 C06 C07 180.000 0.0 1 +EQQ const_31 N40 C41 C42 N43 0.000 0.0 1 +EQQ const_32 C42 C41 N40 C45 0.000 0.0 1 +EQQ const_33 C41 C42 N43 C44 0.000 0.0 1 +EQQ const_34 C46 C44 C45 C49 0.000 0.0 1 +EQQ const_35 C45 C44 C46 C47 0.000 0.0 1 +EQQ const_36 C45 C44 N43 C42 0.000 0.0 1 +EQQ const_37 N40 C45 C49 N50 0.000 0.0 1 +EQQ const_38 C49 C45 N40 C41 180.000 0.0 1 +EQQ const_39 C44 C46 C47 C48 0.000 0.0 1 +EQQ const_40 C46 C47 C48 N51 180.000 0.0 1 +EQQ const_41 N51 C48 C49 N50 0.000 0.0 1 +EQQ const_42 C49 C48 N51 C52 0.000 0.0 1 +EQQ const_43 C48 C49 N50 C53 0.000 0.0 1 +EQQ const_44 N51 C52 C53 N50 0.000 0.0 1 +EQQ const_45 C53 C52 N51 C48 0.000 0.0 1 +EQQ const_46 C52 C53 N50 C49 0.000 0.0 1 +EQQ const_47 C54 C04 C05 C08 180.000 0.0 1 +EQQ const_48 C04 C05 C08 N12 180.000 0.0 1 +EQQ const_49 C03 C06 C07 N09 180.000 0.0 1 +EQQ const_50 C08 C07 N09 C10 0.000 0.0 1 +EQQ const_51 N09 C07 C08 N12 0.000 0.0 1 +EQQ const_52 C07 C08 N12 C11 0.000 0.0 1 +EQQ const_53 C11 C10 C13 C18 0.000 0.0 1 +EQQ const_54 C13 C10 N09 C07 180.000 0.0 1 +EQQ const_55 C13 C10 C11 C20 0.000 0.0 1 +EQQ const_56 C10 C11 C20 C19 0.000 0.0 1 +EQQ const_57 C20 C11 N12 C08 180.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +EQQ plan-12 RU 0.060 +EQQ plan-12 N39 0.060 +EQQ plan-12 C38 0.060 +EQQ plan-12 C37 0.060 +EQQ plan-13 RU 0.060 +EQQ plan-13 N26 0.060 +EQQ plan-13 C30 0.060 +EQQ plan-13 C27 0.060 +EQQ plan-14 RU 0.060 +EQQ plan-14 N50 0.060 +EQQ plan-14 C53 0.060 +EQQ plan-14 C49 0.060 +EQQ plan-15 RU 0.060 +EQQ plan-15 N22 0.060 +EQQ plan-15 C23 0.060 +EQQ plan-15 C19 0.060 +EQQ plan-16 RU 0.060 +EQQ plan-16 N17 0.060 +EQQ plan-16 C16 0.060 +EQQ plan-16 C18 0.060 +EQQ plan-17 RU 0.060 +EQQ plan-17 N40 0.060 +EQQ plan-17 C45 0.060 +EQQ plan-17 C41 0.060 +EQQ plan-1 C10 0.020 +EQQ plan-1 C13 0.020 +EQQ plan-1 C14 0.020 +EQQ plan-1 C15 0.020 +EQQ plan-1 C16 0.020 +EQQ plan-1 C18 0.020 +EQQ plan-1 C19 0.020 +EQQ plan-1 H3 0.020 +EQQ plan-1 H4 0.020 +EQQ plan-1 H5 0.020 +EQQ plan-1 N17 0.020 +EQQ plan-2 C10 0.020 +EQQ plan-2 C11 0.020 +EQQ plan-2 C13 0.020 +EQQ plan-2 C14 0.020 +EQQ plan-2 C18 0.020 +EQQ plan-2 C19 0.020 +EQQ plan-2 C20 0.020 +EQQ plan-2 C25 0.020 +EQQ plan-2 N09 0.020 +EQQ plan-2 N12 0.020 +EQQ plan-2 N17 0.020 +EQQ plan-2 N22 0.020 +EQQ plan-3 C11 0.020 +EQQ plan-3 C18 0.020 +EQQ plan-3 C19 0.020 +EQQ plan-3 C20 0.020 +EQQ plan-3 C23 0.020 +EQQ plan-3 C24 0.020 +EQQ plan-3 C25 0.020 +EQQ plan-3 H6 0.020 +EQQ plan-3 H7 0.020 +EQQ plan-3 H8 0.020 +EQQ plan-3 N22 0.020 +EQQ plan-4 C27 0.020 +EQQ plan-4 C28 0.020 +EQQ plan-4 C30 0.020 +EQQ plan-4 C31 0.020 +EQQ plan-4 C32 0.020 +EQQ plan-4 C38 0.020 +EQQ plan-4 H10 0.020 +EQQ plan-4 H9 0.020 +EQQ plan-4 N26 0.020 +EQQ plan-4 N29 0.020 +EQQ plan-5 C30 0.020 +EQQ plan-5 C31 0.020 +EQQ plan-5 C32 0.020 +EQQ plan-5 C33 0.020 +EQQ plan-5 C34 0.020 +EQQ plan-5 C38 0.020 +EQQ plan-5 H11 0.020 +EQQ plan-5 H12 0.020 +EQQ plan-5 N26 0.020 +EQQ plan-5 N29 0.020 +EQQ plan-5 N35 0.020 +EQQ plan-5 N39 0.020 +EQQ plan-6 C30 0.020 +EQQ plan-6 C33 0.020 +EQQ plan-6 C34 0.020 +EQQ plan-6 C36 0.020 +EQQ plan-6 C37 0.020 +EQQ plan-6 C38 0.020 +EQQ plan-6 H13 0.020 +EQQ plan-6 H14 0.020 +EQQ plan-6 N35 0.020 +EQQ plan-6 N39 0.020 +EQQ plan-7 C02 0.020 +EQQ plan-7 C03 0.020 +EQQ plan-7 C04 0.020 +EQQ plan-7 C05 0.020 +EQQ plan-7 C06 0.020 +EQQ plan-7 C07 0.020 +EQQ plan-7 C08 0.020 +EQQ plan-7 C54 0.020 +EQQ plan-7 H1 0.020 +EQQ plan-7 H2 0.020 +EQQ plan-7 N09 0.020 +EQQ plan-7 N12 0.020 +EQQ plan-8 C41 0.020 +EQQ plan-8 C42 0.020 +EQQ plan-8 C44 0.020 +EQQ plan-8 C45 0.020 +EQQ plan-8 C46 0.020 +EQQ plan-8 C49 0.020 +EQQ plan-8 H15 0.020 +EQQ plan-8 H16 0.020 +EQQ plan-8 N40 0.020 +EQQ plan-8 N43 0.020 +EQQ plan-9 C44 0.020 +EQQ plan-9 C45 0.020 +EQQ plan-9 C46 0.020 +EQQ plan-9 C47 0.020 +EQQ plan-9 C48 0.020 +EQQ plan-9 C49 0.020 +EQQ plan-9 H17 0.020 +EQQ plan-9 H18 0.020 +EQQ plan-9 N40 0.020 +EQQ plan-9 N43 0.020 +EQQ plan-9 N50 0.020 +EQQ plan-9 N51 0.020 +EQQ plan-10 C45 0.020 +EQQ plan-10 C47 0.020 +EQQ plan-10 C48 0.020 +EQQ plan-10 C49 0.020 +EQQ plan-10 C52 0.020 +EQQ plan-10 C53 0.020 +EQQ plan-10 H19 0.020 +EQQ plan-10 H20 0.020 +EQQ plan-10 N50 0.020 +EQQ plan-10 N51 0.020 +EQQ plan-11 C05 0.020 +EQQ plan-11 C06 0.020 +EQQ plan-11 C07 0.020 +EQQ plan-11 C08 0.020 +EQQ plan-11 C10 0.020 +EQQ plan-11 C11 0.020 +EQQ plan-11 C13 0.020 +EQQ plan-11 C20 0.020 +EQQ plan-11 N09 0.020 +EQQ plan-11 N12 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +EQQ ring-1 C13 YES +EQQ ring-1 C14 YES +EQQ ring-1 C15 YES +EQQ ring-1 C16 YES +EQQ ring-1 C18 YES +EQQ ring-1 N17 YES +EQQ ring-2 C10 YES +EQQ ring-2 C11 YES +EQQ ring-2 C13 YES +EQQ ring-2 C18 YES +EQQ ring-2 C19 YES +EQQ ring-2 C20 YES +EQQ ring-3 C19 YES +EQQ ring-3 C20 YES +EQQ ring-3 C23 YES +EQQ ring-3 C24 YES +EQQ ring-3 C25 YES +EQQ ring-3 N22 YES +EQQ ring-4 C27 YES +EQQ ring-4 C28 YES +EQQ ring-4 C30 YES +EQQ ring-4 C31 YES +EQQ ring-4 N26 YES +EQQ ring-4 N29 YES +EQQ ring-5 C30 YES +EQQ ring-5 C31 YES +EQQ ring-5 C32 YES +EQQ ring-5 C33 YES +EQQ ring-5 C34 YES +EQQ ring-5 C38 YES +EQQ ring-6 C34 YES +EQQ ring-6 C36 YES +EQQ ring-6 C37 YES +EQQ ring-6 C38 YES +EQQ ring-6 N35 YES +EQQ ring-6 N39 YES +EQQ ring-7 C03 YES +EQQ ring-7 C04 YES +EQQ ring-7 C05 YES +EQQ ring-7 C06 YES +EQQ ring-7 C07 YES +EQQ ring-7 C08 YES +EQQ ring-8 C41 YES +EQQ ring-8 C42 YES +EQQ ring-8 C44 YES +EQQ ring-8 C45 YES +EQQ ring-8 N40 YES +EQQ ring-8 N43 YES +EQQ ring-9 C44 YES +EQQ ring-9 C45 YES +EQQ ring-9 C46 YES +EQQ ring-9 C47 YES +EQQ ring-9 C48 YES +EQQ ring-9 C49 YES +EQQ ring-10 C48 YES +EQQ ring-10 C49 YES +EQQ ring-10 C52 YES +EQQ ring-10 C53 YES +EQQ ring-10 N50 YES +EQQ ring-10 N51 YES +EQQ ring-11 C07 YES +EQQ ring-11 C08 YES +EQQ ring-11 C10 YES +EQQ ring-11 C11 YES +EQQ ring-11 N09 YES +EQQ ring-11 N12 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +EQQ acedrg 311 'dictionary generator' +EQQ 'acedrg_database' 12 'data source' +EQQ rdkit 2019.09.1 'Chemoinformatics tool' +EQQ servalcat 0.4.93 'optimization tool' +EQQ metalCoord 0.1.63 'metal coordination analysis' diff --git a/e/ER2.cif b/e/ER2.cif new file mode 100644 index 000000000..d079e460d --- /dev/null +++ b/e/ER2.cif @@ -0,0 +1,80 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ER2 ER2 Fe4S4 NON-POLYMER 4 0 . + +data_comp_ER2 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ER2 S3 S3 S S -2.00 24.636 -18.457 -30.929 +ER2 FE3 FE3 FE FE 0.00 24.858 -20.172 -32.415 +ER2 FE4 FE4 FE FE 0.00 26.803 -17.996 -30.436 +ER2 S4 S4 S S -2.00 28.074 -18.209 -32.317 +ER2 S1 S1 S S -2.00 27.550 -19.456 -28.851 +ER2 FE1 FE1 FE FE 0.00 28.072 -20.055 -30.978 +ER2 FE2 FE2 FE FE 0.00 25.783 -20.222 -30.053 +ER2 S2 S2 S S -2.00 26.533 -21.551 -31.746 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ER2 S3 FE3 SING 2.28 0.04 2.28 0.04 +ER2 S3 FE4 SING 2.27 0.04 2.27 0.04 +ER2 S3 FE2 SING 2.28 0.04 2.28 0.04 +ER2 FE3 S2 SING 2.27 0.04 2.27 0.04 +ER2 FE4 S4 SING 2.28 0.04 2.28 0.04 +ER2 FE4 S1 SING 2.28 0.04 2.28 0.04 +ER2 S4 FE1 SING 2.28 0.04 2.28 0.04 +ER2 S1 FE1 SING 2.27 0.04 2.27 0.04 +ER2 S1 FE2 SING 2.27 0.04 2.27 0.04 +ER2 FE1 S2 SING 2.28 0.04 2.28 0.04 +ER2 FE2 S2 SING 2.28 0.04 2.28 0.04 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ER2 acedrg 311 'dictionary generator' +ER2 'acedrg_database' 12 'data source' +ER2 rdkit 2019.09.1 'Chemoinformatics tool' +ER2 metalCoord 0.1.63 'metal coordination analysis' +ER2 servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ER2 S4 FE1 S1 109.5 7.61 +ER2 S4 FE1 S2 109.5 7.61 +ER2 S1 FE1 S2 109.5 7.61 +ER2 S3 FE2 S1 109.5 7.61 +ER2 S3 FE2 S2 109.5 7.61 +ER2 S1 FE2 S2 109.5 7.61 +ER2 S3 FE3 S2 109.5 7.61 +ER2 S4 FE4 S3 109.5 7.61 +ER2 S4 FE4 S1 109.5 7.61 +ER2 S3 FE4 S1 109.5 7.61 diff --git a/f/F0L.cif b/f/F0L.cif new file mode 100644 index 000000000..c547a1d46 --- /dev/null +++ b/f/F0L.cif @@ -0,0 +1,762 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +F0L F0L nickel-sirohydrochlorin NON-POLYMER 98 62 . + +data_comp_F0L +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +F0L NI NI NI NI 2.00 -27.051 7.153 0.274 +F0L C10 C10 C CR5 0 -24.462 6.343 1.744 +F0L O59 O59 O O 0 -28.318 3.726 -3.087 +F0L C57 C57 C C 0 -27.633 2.702 -2.879 +F0L O58 O58 O OC -1 -27.539 1.751 -3.684 +F0L C56 C56 C CH2 0 -26.870 2.606 -1.568 +F0L C55 C55 C CH2 0 -27.703 2.084 -0.387 +F0L C6 C6 C CH1 0 -27.840 2.897 0.936 +F0L C5 C5 C CR5 0 -28.186 4.356 0.656 +F0L C4 C4 C C1 0 -29.412 4.721 0.158 +F0L C3 C3 C CR5 0 -29.861 5.953 -0.289 +F0L C2 C2 C CT 0 -31.277 6.197 -0.837 +F0L C1 C1 C CH3 0 -31.395 5.460 -2.194 +F0L C60 C60 C CH2 0 -32.461 5.811 0.133 +F0L C61 C61 C C 0 -32.854 4.354 0.353 +F0L O62 O62 O OC -1 -32.347 3.764 1.332 +F0L O63 O63 O O 0 -33.689 3.851 -0.429 +F0L C7 C7 C CT 0 -26.636 3.055 1.936 +F0L C50 C50 C CH3 0 -25.480 2.046 1.722 +F0L C51 C51 C CH2 0 -27.211 2.915 3.395 +F0L C52 C52 C C 0 -26.286 3.095 4.594 +F0L O53 O53 O O 0 -25.760 2.068 5.075 +F0L O54 O54 O OC -1 -26.135 4.254 5.031 +F0L C8 C8 C CR5 0 -26.216 4.506 1.639 +F0L C9 C9 C C1 0 -25.024 5.064 2.071 +F0L C11 C11 C CR5 0 -23.228 6.837 2.148 +F0L C46 C46 C CH2 0 -22.240 6.115 3.022 +F0L C47 C47 C C 0 -21.417 5.037 2.323 +F0L O48 O48 O O 0 -20.749 5.377 1.319 +F0L O49 O49 O OC -1 -21.452 3.874 2.789 +F0L C12 C12 C CR5 0 -23.100 8.091 1.588 +F0L C41 C41 C CH2 0 -21.939 9.044 1.727 +F0L C42 C42 C CH2 0 -20.913 8.975 0.598 +F0L C43 C43 C C 0 -20.066 10.234 0.430 +F0L O44 O44 O OC -1 -18.948 10.267 0.986 +F0L O45 O45 O O 0 -20.534 11.168 -0.254 +F0L N14 N14 N NRD5 -1 -25.096 7.258 0.961 +F0L C13 C13 C CR5 0 -24.249 8.321 0.850 +F0L C29 C29 C C1 0 -24.560 9.471 0.122 +F0L N16 N16 N NRD5 1 -27.160 5.201 0.914 +F0L N17 N17 N NRD5 -1 -29.039 7.045 -0.371 +F0L N27 N27 N NRD5 1 -26.898 9.095 -0.416 +F0L C28 C28 C CR5 0 -25.762 9.849 -0.481 +F0L C30 C30 C CR5 0 -26.000 11.005 -1.205 +F0L C36 C36 C CH2 0 -24.997 12.092 -1.502 +F0L C37 C37 C CH2 0 -24.902 13.168 -0.424 +F0L C38 C38 C C 0 -23.678 14.072 -0.536 +F0L O39 O39 O O 0 -23.722 15.018 -1.351 +F0L O40 O40 O OC -1 -22.694 13.821 0.191 +F0L C31 C31 C CR5 0 -27.326 10.967 -1.589 +F0L C32 C32 C CH2 0 -28.076 11.987 -2.400 +F0L C33 C33 C C 0 -29.023 12.883 -1.608 +F0L O34 O34 O OC -1 -28.536 13.554 -0.669 +F0L O35 O35 O O 0 -30.232 12.902 -1.938 +F0L C26 C26 C CR5 0 -27.854 9.778 -1.101 +F0L C25 C25 C C1 0 -29.209 9.323 -1.233 +F0L C18 C18 C CR5 0 -29.772 8.084 -0.885 +F0L C19 C19 C CH1 0 -31.268 7.767 -0.935 +F0L C14 C14 C CH2 0 -32.116 8.430 -2.067 +F0L C71 C71 C CH2 0 -32.873 9.715 -1.714 +F0L C72 C72 C C 0 -34.321 9.492 -1.309 +F0L O2 O2 O O 0 -35.177 9.415 -2.215 +F0L O01 O01 O OC -1 -34.583 9.394 -0.092 +F0L H2 H2 H H 0 -26.508 3.491 -1.353 +F0L H3 H3 H H 0 -26.106 2.005 -1.700 +F0L H4 H4 H H 0 -27.364 1.189 -0.160 +F0L H5 H5 H H 0 -28.620 1.943 -0.721 +F0L H43 H43 H H 0 -28.629 2.534 1.419 +F0L H6 H6 H H 0 -30.035 4.017 0.100 +F0L H7 H7 H H 0 -31.224 4.509 -2.063 +F0L H8 H8 H H 0 -30.740 5.818 -2.824 +F0L H9 H9 H H 0 -32.293 5.566 -2.561 +F0L H10 H10 H H 0 -33.262 6.273 -0.178 +F0L H11 H11 H H 0 -32.253 6.183 1.010 +F0L H13 H13 H H 0 -25.825 1.132 1.761 +F0L H14 H14 H H 0 -24.804 2.159 2.417 +F0L H15 H15 H H 0 -25.063 2.200 0.854 +F0L H16 H16 H H 0 -27.619 2.033 3.476 +F0L H17 H17 H H 0 -27.933 3.564 3.493 +F0L H19 H19 H H 0 -24.531 4.562 2.699 +F0L H20 H20 H H 0 -22.728 5.692 3.764 +F0L H21 H21 H H 0 -21.616 6.762 3.419 +F0L H23 H23 H H 0 -22.282 9.963 1.781 +F0L H24 H24 H H 0 -21.477 8.881 2.577 +F0L H25 H25 H H 0 -20.311 8.213 0.764 +F0L H26 H26 H H 0 -21.384 8.801 -0.249 +F0L H28 H28 H H 0 -23.842 10.076 0.011 +F0L H29 H29 H H 0 -25.216 12.522 -2.356 +F0L H30 H30 H H 0 -24.108 11.692 -1.623 +F0L H31 H31 H H 0 -24.889 12.732 0.459 +F0L H32 H32 H H 0 -25.710 13.729 -0.464 +F0L H34 H34 H H 0 -27.440 12.565 -2.875 +F0L H35 H35 H H 0 -28.605 11.515 -3.083 +F0L H37 H37 H H 0 -29.800 9.969 -1.580 +F0L H44 H44 H H 0 -31.570 8.150 -0.069 +F0L H38 H38 H H 0 -31.520 8.623 -2.827 +F0L H39 H39 H H 0 -32.782 7.785 -2.385 +F0L H40 H40 H H 0 -32.858 10.312 -2.492 +F0L H41 H41 H H 0 -32.411 10.178 -0.981 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +F0L C10 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +F0L O59 O(CCO) +F0L C57 C(CCHH)(O)2 +F0L O58 O(CCO) +F0L C56 C(CC[5]HH)(COO)(H)2 +F0L C55 C(C[5]C[5]2H)(CCHH)(H)2 +F0L C6 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +F0L C5 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]H){1|C<3>,2|C<4>} +F0L C4 C(C[5]C[5]N[5])2(H) +F0L C3 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>,1|H<1>} +F0L C2 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +F0L C1 C(C[5]C[5]2C)(H)3 +F0L C60 C(C[5]C[5]2C)(COO)(H)2 +F0L C61 C(CC[5]HH)(O)2 +F0L O62 O(CCO) +F0L O63 O(CCO) +F0L C7 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +F0L C50 C(C[5]C[5]2C)(H)3 +F0L C51 C(C[5]C[5]2C)(COO)(H)2 +F0L C52 C(CC[5]HH)(O)2 +F0L O53 O(CCO) +F0L O54 O(CCO) +F0L C8 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +F0L C9 C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +F0L C11 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +F0L C46 C(C[5a]C[5a]2)(COO)(H)2 +F0L C47 C(CC[5a]HH)(O)2 +F0L O48 O(CCO) +F0L O49 O(CCO) +F0L C12 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +F0L C41 C(C[5a]C[5a]2)(CCHH)(H)2 +F0L C42 C(CC[5a]HH)(COO)(H)2 +F0L C43 C(CCHH)(O)2 +F0L O44 O(CCO) +F0L O45 O(CCO) +F0L N14 N[5a](C[5a]C[5a]C)2{2|C<4>} +F0L C13 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +F0L C29 C(C[5a]C[5a]N[5a])2(H) +F0L N16 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +F0L N17 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +F0L N27 N[5a](C[5a]C[5a]C)2{2|C<4>} +F0L C28 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +F0L C30 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +F0L C36 C(C[5a]C[5a]2)(CCHH)(H)2 +F0L C37 C(CC[5a]HH)(COO)(H)2 +F0L C38 C(CCHH)(O)2 +F0L O39 O(CCO) +F0L O40 O(CCO) +F0L C31 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +F0L C32 C(C[5a]C[5a]2)(COO)(H)2 +F0L C33 C(CC[5a]HH)(O)2 +F0L O34 O(CCO) +F0L O35 O(CCO) +F0L C26 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +F0L C25 C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +F0L C18 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,2|C<4>} +F0L C19 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +F0L C14 C(C[5]C[5]2H)(CCHH)(H)2 +F0L C71 C(CC[5]HH)(COO)(H)2 +F0L C72 C(CCHH)(O)2 +F0L O2 O(CCO) +F0L O01 O(CCO) +F0L H2 H(CCCH) +F0L H3 H(CCCH) +F0L H4 H(CC[5]CH) +F0L H5 H(CC[5]CH) +F0L H43 H(C[5]C[5]2C) +F0L H6 H(CC[5]2) +F0L H7 H(CC[5]HH) +F0L H8 H(CC[5]HH) +F0L H9 H(CC[5]HH) +F0L H10 H(CC[5]CH) +F0L H11 H(CC[5]CH) +F0L H13 H(CC[5]HH) +F0L H14 H(CC[5]HH) +F0L H15 H(CC[5]HH) +F0L H16 H(CC[5]CH) +F0L H17 H(CC[5]CH) +F0L H19 H(CC[5a]C[5]) +F0L H20 H(CC[5a]CH) +F0L H21 H(CC[5a]CH) +F0L H23 H(CC[5a]CH) +F0L H24 H(CC[5a]CH) +F0L H25 H(CCCH) +F0L H26 H(CCCH) +F0L H28 H(CC[5a]2) +F0L H29 H(CC[5a]CH) +F0L H30 H(CC[5a]CH) +F0L H31 H(CCCH) +F0L H32 H(CCCH) +F0L H34 H(CC[5a]CH) +F0L H35 H(CC[5a]CH) +F0L H37 H(CC[5a]C[5]) +F0L H44 H(C[5]C[5]2C) +F0L H38 H(CC[5]CH) +F0L H39 H(CC[5]CH) +F0L H40 H(CCCH) +F0L H41 H(CCCH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +F0L N27 NI SINGLE n 1.91 0.05 1.91 0.05 +F0L N17 NI SINGLE n 1.91 0.05 1.91 0.05 +F0L NI N14 SINGLE n 1.91 0.05 1.91 0.05 +F0L NI N16 SINGLE n 1.91 0.05 1.91 0.05 +F0L O59 C57 DOUBLE n 1.249 0.0161 1.249 0.0161 +F0L C32 C33 SINGLE n 1.524 0.0124 1.524 0.0124 +F0L C31 C32 SINGLE n 1.498 0.0100 1.498 0.0100 +F0L C33 O35 DOUBLE n 1.253 0.0138 1.253 0.0138 +F0L C57 O58 SINGLE n 1.249 0.0161 1.249 0.0161 +F0L C57 C56 SINGLE n 1.518 0.0135 1.518 0.0135 +F0L C72 O2 DOUBLE n 1.249 0.0161 1.249 0.0161 +F0L C14 C71 SINGLE n 1.526 0.0118 1.526 0.0118 +F0L C19 C14 SINGLE n 1.544 0.0100 1.544 0.0100 +F0L C33 O34 SINGLE n 1.253 0.0138 1.253 0.0138 +F0L C31 C26 SINGLE y 1.385 0.0129 1.385 0.0129 +F0L C30 C31 DOUBLE y 1.373 0.0200 1.373 0.0200 +F0L C26 C25 SINGLE n 1.435 0.0190 1.435 0.0190 +F0L C25 C18 DOUBLE n 1.393 0.0200 1.393 0.0200 +F0L C2 C1 SINGLE n 1.535 0.0100 1.535 0.0100 +F0L C38 O39 DOUBLE n 1.249 0.0161 1.249 0.0161 +F0L C30 C36 SINGLE n 1.502 0.0100 1.502 0.0100 +F0L C36 C37 SINGLE n 1.526 0.0100 1.526 0.0100 +F0L C61 O63 DOUBLE n 1.249 0.0161 1.249 0.0161 +F0L N27 C26 DOUBLE y 1.350 0.0200 1.350 0.0200 +F0L C28 C30 SINGLE y 1.374 0.0147 1.374 0.0147 +F0L C71 C72 SINGLE n 1.518 0.0135 1.518 0.0135 +F0L C72 O01 SINGLE n 1.249 0.0161 1.249 0.0161 +F0L C56 C55 SINGLE n 1.526 0.0118 1.526 0.0118 +F0L C18 C19 SINGLE n 1.518 0.0114 1.518 0.0114 +F0L C2 C19 SINGLE n 1.555 0.0100 1.555 0.0100 +F0L N17 C18 SINGLE n 1.365 0.0200 1.365 0.0200 +F0L N27 C28 SINGLE y 1.350 0.0200 1.350 0.0200 +F0L C37 C38 SINGLE n 1.526 0.0100 1.526 0.0100 +F0L C38 O40 SINGLE n 1.249 0.0161 1.249 0.0161 +F0L C29 C28 DOUBLE n 1.393 0.0200 1.393 0.0200 +F0L C2 C60 SINGLE n 1.549 0.0142 1.549 0.0142 +F0L C3 C2 SINGLE n 1.524 0.0126 1.524 0.0126 +F0L C60 C61 SINGLE n 1.518 0.0135 1.518 0.0135 +F0L C61 O62 SINGLE n 1.249 0.0161 1.249 0.0161 +F0L C55 C6 SINGLE n 1.544 0.0100 1.544 0.0100 +F0L C3 N17 SINGLE n 1.357 0.0200 1.357 0.0200 +F0L C43 O45 DOUBLE n 1.249 0.0161 1.249 0.0161 +F0L C13 C29 SINGLE n 1.393 0.0200 1.393 0.0200 +F0L C4 C3 DOUBLE n 1.369 0.0200 1.369 0.0200 +F0L C42 C43 SINGLE n 1.526 0.0100 1.526 0.0100 +F0L C41 C42 SINGLE n 1.526 0.0100 1.526 0.0100 +F0L C7 C50 SINGLE n 1.535 0.0100 1.535 0.0100 +F0L C43 O44 SINGLE n 1.249 0.0161 1.249 0.0161 +F0L N14 C13 SINGLE y 1.350 0.0200 1.350 0.0200 +F0L C12 C13 DOUBLE y 1.374 0.0147 1.374 0.0147 +F0L C47 O48 DOUBLE n 1.253 0.0138 1.253 0.0138 +F0L C10 N14 SINGLE y 1.350 0.0200 1.350 0.0200 +F0L C6 C5 SINGLE n 1.518 0.0114 1.518 0.0114 +F0L C6 C7 SINGLE n 1.555 0.0100 1.555 0.0100 +F0L C5 N16 DOUBLE n 1.355 0.0191 1.355 0.0191 +F0L C8 N16 SINGLE n 1.366 0.0200 1.366 0.0200 +F0L C5 C4 SINGLE n 1.369 0.0200 1.369 0.0200 +F0L C12 C41 SINGLE n 1.502 0.0100 1.502 0.0100 +F0L C11 C12 SINGLE y 1.372 0.0200 1.372 0.0200 +F0L C7 C8 SINGLE n 1.524 0.0126 1.524 0.0126 +F0L C7 C51 SINGLE n 1.549 0.0142 1.549 0.0142 +F0L C8 C9 DOUBLE n 1.381 0.0136 1.381 0.0136 +F0L C10 C9 SINGLE n 1.435 0.0190 1.435 0.0190 +F0L C10 C11 DOUBLE y 1.385 0.0129 1.385 0.0129 +F0L C11 C46 SINGLE n 1.498 0.0100 1.498 0.0100 +F0L C47 O49 SINGLE n 1.253 0.0138 1.253 0.0138 +F0L C46 C47 SINGLE n 1.524 0.0124 1.524 0.0124 +F0L C52 O53 DOUBLE n 1.249 0.0161 1.249 0.0161 +F0L C51 C52 SINGLE n 1.518 0.0135 1.518 0.0135 +F0L C52 O54 SINGLE n 1.249 0.0161 1.249 0.0161 +F0L C56 H2 SINGLE n 1.092 0.0100 0.981 0.0172 +F0L C56 H3 SINGLE n 1.092 0.0100 0.981 0.0172 +F0L C55 H4 SINGLE n 1.092 0.0100 0.985 0.0191 +F0L C55 H5 SINGLE n 1.092 0.0100 0.985 0.0191 +F0L C6 H43 SINGLE n 1.092 0.0100 0.993 0.0100 +F0L C4 H6 SINGLE n 1.085 0.0150 0.943 0.0200 +F0L C1 H7 SINGLE n 1.092 0.0100 0.976 0.0200 +F0L C1 H8 SINGLE n 1.092 0.0100 0.976 0.0200 +F0L C1 H9 SINGLE n 1.092 0.0100 0.976 0.0200 +F0L C60 H10 SINGLE n 1.092 0.0100 0.974 0.0127 +F0L C60 H11 SINGLE n 1.092 0.0100 0.974 0.0127 +F0L C50 H13 SINGLE n 1.092 0.0100 0.976 0.0200 +F0L C50 H14 SINGLE n 1.092 0.0100 0.976 0.0200 +F0L C50 H15 SINGLE n 1.092 0.0100 0.976 0.0200 +F0L C51 H16 SINGLE n 1.092 0.0100 0.974 0.0127 +F0L C51 H17 SINGLE n 1.092 0.0100 0.974 0.0127 +F0L C9 H19 SINGLE n 1.085 0.0150 0.944 0.0100 +F0L C46 H20 SINGLE n 1.092 0.0100 0.984 0.0100 +F0L C46 H21 SINGLE n 1.092 0.0100 0.984 0.0100 +F0L C41 H23 SINGLE n 1.092 0.0100 0.983 0.0149 +F0L C41 H24 SINGLE n 1.092 0.0100 0.983 0.0149 +F0L C42 H25 SINGLE n 1.092 0.0100 0.985 0.0125 +F0L C42 H26 SINGLE n 1.092 0.0100 0.985 0.0125 +F0L C29 H28 SINGLE n 1.085 0.0150 0.948 0.0107 +F0L C36 H29 SINGLE n 1.092 0.0100 0.983 0.0149 +F0L C36 H30 SINGLE n 1.092 0.0100 0.983 0.0149 +F0L C37 H31 SINGLE n 1.092 0.0100 0.985 0.0125 +F0L C37 H32 SINGLE n 1.092 0.0100 0.985 0.0125 +F0L C32 H34 SINGLE n 1.092 0.0100 0.984 0.0100 +F0L C32 H35 SINGLE n 1.092 0.0100 0.984 0.0100 +F0L C25 H37 SINGLE n 1.085 0.0150 0.944 0.0100 +F0L C19 H44 SINGLE n 1.092 0.0100 0.993 0.0100 +F0L C14 H38 SINGLE n 1.092 0.0100 0.985 0.0191 +F0L C14 H39 SINGLE n 1.092 0.0100 0.985 0.0191 +F0L C71 H40 SINGLE n 1.092 0.0100 0.981 0.0172 +F0L C71 H41 SINGLE n 1.092 0.0100 0.981 0.0172 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +F0L NI N27 C26 127.3755 5.0 +F0L NI N27 C28 127.3755 5.0 +F0L NI N17 C18 125.6290 5.0 +F0L NI N17 C3 125.6290 5.0 +F0L NI N14 C13 127.3755 5.0 +F0L NI N14 C10 127.3755 5.0 +F0L NI N16 C5 125.6290 5.0 +F0L NI N16 C8 125.6290 5.0 +F0L N14 C10 C9 122.751 3.00 +F0L N14 C10 C11 108.743 1.50 +F0L C9 C10 C11 128.506 3.00 +F0L O59 C57 O58 123.930 1.82 +F0L O59 C57 C56 118.035 1.95 +F0L O58 C57 C56 118.035 1.95 +F0L C57 C56 C55 113.560 3.00 +F0L C57 C56 H2 108.600 1.50 +F0L C57 C56 H3 108.600 1.50 +F0L C55 C56 H2 108.907 1.50 +F0L C55 C56 H3 108.907 1.50 +F0L H2 C56 H3 107.539 1.50 +F0L C56 C55 C6 112.683 3.00 +F0L C56 C55 H4 108.901 1.50 +F0L C56 C55 H5 108.901 1.50 +F0L C6 C55 H4 108.813 1.50 +F0L C6 C55 H5 108.813 1.50 +F0L H4 C55 H5 107.711 1.50 +F0L C55 C6 C5 111.549 3.00 +F0L C55 C6 C7 114.479 1.67 +F0L C55 C6 H43 109.515 1.50 +F0L C5 C6 C7 103.889 3.00 +F0L C5 C6 H43 111.033 3.00 +F0L C7 C6 H43 110.439 1.50 +F0L C6 C5 N16 113.183 1.78 +F0L C6 C5 C4 123.392 3.00 +F0L N16 C5 C4 123.425 3.00 +F0L C3 C4 C5 124.283 3.00 +F0L C3 C4 H6 117.859 2.75 +F0L C5 C4 H6 117.859 2.75 +F0L C2 C3 N17 113.814 1.50 +F0L C2 C3 C4 122.652 2.57 +F0L N17 C3 C4 123.534 3.00 +F0L C1 C2 C19 111.605 1.50 +F0L C1 C2 C60 110.533 1.50 +F0L C1 C2 C3 110.864 1.70 +F0L C19 C2 C60 107.876 3.00 +F0L C19 C2 C3 103.889 3.00 +F0L C60 C2 C3 111.549 3.00 +F0L C2 C1 H7 109.463 1.50 +F0L C2 C1 H8 109.463 1.50 +F0L C2 C1 H9 109.463 1.50 +F0L H7 C1 H8 109.332 1.58 +F0L H7 C1 H9 109.332 1.58 +F0L H8 C1 H9 109.332 1.58 +F0L C2 C60 C61 112.827 3.00 +F0L C2 C60 H10 108.553 1.50 +F0L C2 C60 H11 108.553 1.50 +F0L C61 C60 H10 108.667 1.50 +F0L C61 C60 H11 108.667 1.50 +F0L H10 C60 H11 107.489 1.50 +F0L O63 C61 C60 117.000 3.00 +F0L O63 C61 O62 125.999 3.00 +F0L C60 C61 O62 117.000 3.00 +F0L C50 C7 C6 111.605 1.50 +F0L C50 C7 C8 110.864 1.70 +F0L C50 C7 C51 110.533 1.50 +F0L C6 C7 C8 103.889 3.00 +F0L C6 C7 C51 107.876 3.00 +F0L C8 C7 C51 111.549 3.00 +F0L C7 C50 H13 109.463 1.50 +F0L C7 C50 H14 109.463 1.50 +F0L C7 C50 H15 109.463 1.50 +F0L H13 C50 H14 109.332 1.58 +F0L H13 C50 H15 109.332 1.58 +F0L H14 C50 H15 109.332 1.58 +F0L C7 C51 C52 112.827 3.00 +F0L C7 C51 H16 108.553 1.50 +F0L C7 C51 H17 108.553 1.50 +F0L C52 C51 H16 108.667 1.50 +F0L C52 C51 H17 108.667 1.50 +F0L H16 C51 H17 107.489 1.50 +F0L O53 C52 C51 117.000 3.00 +F0L O53 C52 O54 125.999 3.00 +F0L C51 C52 O54 117.000 3.00 +F0L N16 C8 C7 113.178 1.50 +F0L N16 C8 C9 124.805 1.50 +F0L C7 C8 C9 122.016 2.57 +F0L C8 C9 C10 126.159 3.00 +F0L C8 C9 H19 116.964 1.50 +F0L C10 C9 H19 116.878 3.00 +F0L C12 C11 C10 108.632 3.00 +F0L C12 C11 C46 124.054 3.00 +F0L C10 C11 C46 127.313 3.00 +F0L C11 C46 C47 115.773 1.50 +F0L C11 C46 H20 108.892 1.50 +F0L C11 C46 H21 108.892 1.50 +F0L C47 C46 H20 108.334 1.50 +F0L C47 C46 H21 108.334 1.50 +F0L H20 C46 H21 107.858 1.50 +F0L O48 C47 O49 124.552 2.16 +F0L O48 C47 C46 117.716 3.00 +F0L O49 C47 C46 117.716 3.00 +F0L C13 C12 C41 126.016 3.00 +F0L C13 C12 C11 108.632 3.00 +F0L C41 C12 C11 125.352 3.00 +F0L C42 C41 C12 113.932 3.00 +F0L C42 C41 H23 108.631 1.50 +F0L C42 C41 H24 108.631 1.50 +F0L C12 C41 H23 109.001 1.50 +F0L C12 C41 H24 109.001 1.50 +F0L H23 C41 H24 107.419 2.31 +F0L C43 C42 C41 114.716 3.00 +F0L C43 C42 H25 108.586 1.50 +F0L C43 C42 H26 108.586 1.50 +F0L C41 C42 H25 108.790 1.50 +F0L C41 C42 H26 108.790 1.50 +F0L H25 C42 H26 107.505 1.50 +F0L O45 C43 C42 117.968 3.00 +F0L O45 C43 O44 124.063 1.82 +F0L C42 C43 O44 117.968 3.00 +F0L C13 N14 C10 105.249 3.00 +F0L C29 C13 N14 122.751 3.00 +F0L C29 C13 C12 128.506 3.00 +F0L N14 C13 C12 108.743 1.50 +F0L C28 C29 C13 124.237 3.00 +F0L C28 C29 H28 117.882 3.00 +F0L C13 C29 H28 117.882 3.00 +F0L C5 N16 C8 108.742 1.50 +F0L C18 N17 C3 108.742 1.50 +F0L C26 N27 C28 105.249 3.00 +F0L C30 C28 N27 108.743 1.50 +F0L C30 C28 C29 128.506 3.00 +F0L N27 C28 C29 122.751 3.00 +F0L C31 C30 C36 125.352 3.00 +F0L C31 C30 C28 108.632 3.00 +F0L C36 C30 C28 126.016 3.00 +F0L C30 C36 C37 113.932 3.00 +F0L C30 C36 H29 109.001 1.50 +F0L C30 C36 H30 109.001 1.50 +F0L C37 C36 H29 108.631 1.50 +F0L C37 C36 H30 108.631 1.50 +F0L H29 C36 H30 107.419 2.31 +F0L C36 C37 C38 114.716 3.00 +F0L C36 C37 H31 108.790 1.50 +F0L C36 C37 H32 108.790 1.50 +F0L C38 C37 H31 108.586 1.50 +F0L C38 C37 H32 108.586 1.50 +F0L H31 C37 H32 107.505 1.50 +F0L O39 C38 C37 117.968 3.00 +F0L O39 C38 O40 124.063 1.82 +F0L C37 C38 O40 117.968 3.00 +F0L C32 C31 C26 127.313 3.00 +F0L C32 C31 C30 124.054 3.00 +F0L C26 C31 C30 108.632 3.00 +F0L C33 C32 C31 115.773 1.50 +F0L C33 C32 H34 108.334 1.50 +F0L C33 C32 H35 108.334 1.50 +F0L C31 C32 H34 108.892 1.50 +F0L C31 C32 H35 108.892 1.50 +F0L H34 C32 H35 107.858 1.50 +F0L C32 C33 O35 117.724 3.00 +F0L C32 C33 O34 117.716 3.00 +F0L O35 C33 O34 124.544 2.16 +F0L C31 C26 C25 128.506 3.00 +F0L C31 C26 N27 108.743 1.50 +F0L C25 C26 N27 122.751 3.00 +F0L C26 C25 C18 126.280 3.00 +F0L C26 C25 H37 116.999 3.00 +F0L C18 C25 H37 116.721 1.50 +F0L C25 C18 C19 121.986 2.63 +F0L C25 C18 N17 125.472 3.00 +F0L C19 C18 N17 112.542 1.78 +F0L C14 C19 C18 111.549 3.00 +F0L C14 C19 C2 114.479 1.67 +F0L C14 C19 H44 109.515 1.50 +F0L C18 C19 C2 103.889 3.00 +F0L C18 C19 H44 111.033 3.00 +F0L C2 C19 H44 110.439 1.50 +F0L C71 C14 C19 112.683 3.00 +F0L C71 C14 H38 108.901 1.50 +F0L C71 C14 H39 108.901 1.50 +F0L C19 C14 H38 108.813 1.50 +F0L C19 C14 H39 108.813 1.50 +F0L H38 C14 H39 107.711 1.50 +F0L C14 C71 C72 113.560 3.00 +F0L C14 C71 H40 108.907 1.50 +F0L C14 C71 H41 108.907 1.50 +F0L C72 C71 H40 108.600 1.50 +F0L C72 C71 H41 108.600 1.50 +F0L H40 C71 H41 107.539 1.50 +F0L O2 C72 C71 118.035 1.95 +F0L O2 C72 O01 123.930 1.82 +F0L C71 C72 O01 118.035 1.95 +F0L N17 NI N27 90.05 4.11 +F0L N17 NI N16 90.05 4.11 +F0L N17 NI N14 180.0 5.54 +F0L N27 NI N16 180.0 5.54 +F0L N27 NI N14 90.05 4.11 +F0L N16 NI N14 90.05 4.11 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +F0L sp2_sp2_1 N14 C10 C9 C8 0.000 5.0 2 +F0L const_0 C9 C10 C11 C46 0.000 0.0 1 +F0L const_1 C9 C10 N14 C13 180.000 0.0 1 +F0L sp3_sp3_1 H7 C1 C2 C60 -60.000 10.0 3 +F0L sp3_sp3_2 C1 C2 C60 C61 180.000 10.0 3 +F0L sp3_sp3_3 C14 C19 C2 C1 -60.000 10.0 3 +F0L sp2_sp3_1 O63 C61 C60 C2 120.000 20.0 6 +F0L sp3_sp3_4 H13 C50 C7 C51 60.000 10.0 3 +F0L sp3_sp3_5 C52 C51 C7 C50 180.000 10.0 3 +F0L sp2_sp3_2 C9 C8 C7 C50 -60.000 20.0 6 +F0L sp2_sp3_3 O53 C52 C51 C7 120.000 20.0 6 +F0L sp2_sp2_2 N16 C8 C9 C10 0.000 5.0 2 +F0L sp2_sp2_3 C9 C8 N16 C5 180.000 5.0 1 +F0L sp2_sp3_4 C12 C11 C46 C47 -90.000 20.0 6 +F0L const_2 C46 C11 C12 C41 0.000 0.0 1 +F0L sp2_sp3_5 O48 C47 C46 C11 120.000 20.0 6 +F0L sp2_sp3_6 C13 C12 C41 C42 -90.000 20.0 6 +F0L const_3 C41 C12 C13 C29 0.000 0.0 1 +F0L sp2_sp3_7 O59 C57 C56 C55 120.000 20.0 6 +F0L sp3_sp3_6 C12 C41 C42 C43 180.000 10.0 3 +F0L sp2_sp3_8 O45 C43 C42 C41 120.000 20.0 6 +F0L const_4 C29 C13 N14 C10 180.000 0.0 1 +F0L sp2_sp2_4 N14 C13 C29 C28 0.000 5.0 2 +F0L sp2_sp2_5 C30 C28 C29 C13 180.000 5.0 2 +F0L sp2_sp2_6 C25 C18 N17 C3 180.000 5.0 1 +F0L const_5 C29 C28 N27 C26 180.000 0.0 1 +F0L const_6 C25 C26 N27 C28 180.000 0.0 1 +F0L const_7 C29 C28 C30 C36 0.000 0.0 1 +F0L sp2_sp3_9 C31 C30 C36 C37 -90.000 20.0 6 +F0L const_8 C36 C30 C31 C32 0.000 0.0 1 +F0L sp3_sp3_7 C30 C36 C37 C38 180.000 10.0 3 +F0L sp2_sp3_10 O39 C38 C37 C36 120.000 20.0 6 +F0L sp2_sp3_11 C26 C31 C32 C33 -90.000 20.0 6 +F0L const_9 C25 C26 C31 C32 0.000 0.0 1 +F0L sp2_sp3_12 O35 C33 C32 C31 120.000 20.0 6 +F0L sp3_sp3_8 C6 C55 C56 C57 180.000 10.0 3 +F0L sp2_sp2_7 C18 C25 C26 C31 180.000 5.0 2 +F0L sp2_sp2_8 C19 C18 C25 C26 180.000 5.0 2 +F0L sp2_sp3_13 C25 C18 C19 C14 -60.000 20.0 6 +F0L sp3_sp3_9 C71 C14 C19 C18 180.000 10.0 3 +F0L sp3_sp3_10 C19 C14 C71 C72 180.000 10.0 3 +F0L sp2_sp3_14 O2 C72 C71 C14 120.000 20.0 6 +F0L sp3_sp3_11 C56 C55 C6 C5 180.000 10.0 3 +F0L sp3_sp3_12 C55 C6 C7 C50 180.000 10.0 3 +F0L sp2_sp3_15 C4 C5 C6 C55 -60.000 20.0 6 +F0L sp2_sp2_9 C4 C5 N16 C8 180.000 5.0 1 +F0L sp2_sp2_10 C3 C4 C5 C6 180.000 5.0 2 +F0L sp2_sp2_11 C2 C3 C4 C5 180.000 5.0 2 +F0L sp2_sp3_16 C4 C3 C2 C1 -60.000 20.0 6 +F0L sp2_sp2_12 C4 C3 N17 C18 180.000 5.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +F0L chir_1 C6 C5 C7 C55 positive +F0L chir_2 C2 C3 C19 C60 positive +F0L chir_3 C7 C8 C6 C51 positive +F0L chir_4 C19 C18 C2 C14 positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +F0L plan-19 NI 0.060 +F0L plan-19 N27 0.060 +F0L plan-19 C26 0.060 +F0L plan-19 C28 0.060 +F0L plan-20 NI 0.060 +F0L plan-20 N17 0.060 +F0L plan-20 C18 0.060 +F0L plan-20 C3 0.060 +F0L plan-21 NI 0.060 +F0L plan-21 N14 0.060 +F0L plan-21 C13 0.060 +F0L plan-21 C10 0.060 +F0L plan-22 NI 0.060 +F0L plan-22 N16 0.060 +F0L plan-22 C5 0.060 +F0L plan-22 C8 0.060 +F0L plan-1 C10 0.020 +F0L plan-1 C11 0.020 +F0L plan-1 C12 0.020 +F0L plan-1 C13 0.020 +F0L plan-1 C29 0.020 +F0L plan-1 C41 0.020 +F0L plan-1 C46 0.020 +F0L plan-1 C9 0.020 +F0L plan-1 N14 0.020 +F0L plan-2 C25 0.020 +F0L plan-2 C26 0.020 +F0L plan-2 C28 0.020 +F0L plan-2 C29 0.020 +F0L plan-2 C30 0.020 +F0L plan-2 C31 0.020 +F0L plan-2 C32 0.020 +F0L plan-2 C36 0.020 +F0L plan-2 N27 0.020 +F0L plan-3 C56 0.020 +F0L plan-3 C57 0.020 +F0L plan-3 O58 0.020 +F0L plan-3 O59 0.020 +F0L plan-4 C4 0.020 +F0L plan-4 C5 0.020 +F0L plan-4 C6 0.020 +F0L plan-4 N16 0.020 +F0L plan-5 C3 0.020 +F0L plan-5 C4 0.020 +F0L plan-5 C5 0.020 +F0L plan-5 H6 0.020 +F0L plan-6 C2 0.020 +F0L plan-6 C3 0.020 +F0L plan-6 C4 0.020 +F0L plan-6 N17 0.020 +F0L plan-7 C60 0.020 +F0L plan-7 C61 0.020 +F0L plan-7 O62 0.020 +F0L plan-7 O63 0.020 +F0L plan-8 C51 0.020 +F0L plan-8 C52 0.020 +F0L plan-8 O53 0.020 +F0L plan-8 O54 0.020 +F0L plan-9 C7 0.020 +F0L plan-9 C8 0.020 +F0L plan-9 C9 0.020 +F0L plan-9 N16 0.020 +F0L plan-10 C10 0.020 +F0L plan-10 C8 0.020 +F0L plan-10 C9 0.020 +F0L plan-10 H19 0.020 +F0L plan-11 C46 0.020 +F0L plan-11 C47 0.020 +F0L plan-11 O48 0.020 +F0L plan-11 O49 0.020 +F0L plan-12 C42 0.020 +F0L plan-12 C43 0.020 +F0L plan-12 O44 0.020 +F0L plan-12 O45 0.020 +F0L plan-13 C13 0.020 +F0L plan-13 C28 0.020 +F0L plan-13 C29 0.020 +F0L plan-13 H28 0.020 +F0L plan-14 C37 0.020 +F0L plan-14 C38 0.020 +F0L plan-14 O39 0.020 +F0L plan-14 O40 0.020 +F0L plan-15 C32 0.020 +F0L plan-15 C33 0.020 +F0L plan-15 O34 0.020 +F0L plan-15 O35 0.020 +F0L plan-16 C18 0.020 +F0L plan-16 C25 0.020 +F0L plan-16 C26 0.020 +F0L plan-16 H37 0.020 +F0L plan-17 C18 0.020 +F0L plan-17 C19 0.020 +F0L plan-17 C25 0.020 +F0L plan-17 N17 0.020 +F0L plan-18 C71 0.020 +F0L plan-18 C72 0.020 +F0L plan-18 O01 0.020 +F0L plan-18 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +F0L ring-1 C10 YES +F0L ring-1 C11 YES +F0L ring-1 C12 YES +F0L ring-1 N14 YES +F0L ring-1 C13 YES +F0L ring-2 C3 NO +F0L ring-2 C2 NO +F0L ring-2 N17 NO +F0L ring-2 C18 NO +F0L ring-2 C19 NO +F0L ring-3 C6 NO +F0L ring-3 C5 NO +F0L ring-3 C7 NO +F0L ring-3 C8 NO +F0L ring-3 N16 NO +F0L ring-4 N27 YES +F0L ring-4 C28 YES +F0L ring-4 C30 YES +F0L ring-4 C31 YES +F0L ring-4 C26 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +F0L acedrg 311 'dictionary generator' +F0L 'acedrg_database' 12 'data source' +F0L rdkit 2019.09.1 'Chemoinformatics tool' +F0L servalcat 0.4.93 'optimization tool' +F0L metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/F0X.cif b/f/F0X.cif new file mode 100644 index 000000000..f4d1b701a --- /dev/null +++ b/f/F0X.cif @@ -0,0 +1,762 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +F0X F0X cobalt-sirohydrochlorin NON-POLYMER 98 62 . + +data_comp_F0X +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +F0X CO CO CO CO 2.00 26.956 7.358 0.454 +F0X O2 O2 O OC -1 24.883 1.062 -3.293 +F0X C72 C72 C C 0 25.621 1.782 -3.999 +F0X O1 O1 O O 0 25.238 2.368 -5.033 +F0X C71 C71 C CH2 0 27.070 1.957 -3.573 +F0X C14 C14 C CH2 0 27.362 3.270 -2.837 +F0X C19 C19 C CH1 0 26.838 3.358 -1.371 +F0X C2 C2 C CT 0 27.786 3.076 -0.149 +F0X C60 C60 C CH2 0 26.944 2.381 0.985 +F0X C61 C61 C C 0 27.562 2.234 2.370 +F0X O63 O63 O O 0 28.167 1.171 2.623 +F0X O62 O62 O OC -1 27.405 3.185 3.165 +F0X C1 C1 C CH3 0 29.031 2.215 -0.479 +F0X C18 C18 C CR5 0 26.373 4.777 -1.053 +F0X N17 N17 N NRD5 -1 27.228 5.429 -0.210 +F0X C3 C3 C CR5 0 28.140 4.519 0.244 +F0X C25 C25 C C1 0 25.194 5.305 -1.595 +F0X C26 C26 C CR5 0 24.534 6.540 -1.276 +F0X C31 C31 C CR5 0 23.288 6.969 -1.716 +F0X C32 C32 C CH2 0 22.383 6.185 -2.628 +F0X C33 C33 C C 0 21.572 5.084 -1.955 +F0X O35 O35 O OC -1 20.805 5.419 -1.022 +F0X O34 O34 O O 0 21.713 3.909 -2.369 +F0X C30 C30 C CR5 0 23.062 8.214 -1.144 +F0X C36 C36 C CH2 0 21.832 9.079 -1.289 +F0X C37 C37 C CH2 0 21.940 10.454 -1.950 +F0X C38 C38 C C 0 20.889 11.456 -1.474 +F0X O40 O40 O OC -1 21.012 11.939 -0.327 +F0X O39 O39 O O 0 19.954 11.740 -2.252 +F0X C28 C28 C CR5 0 24.187 8.505 -0.384 +F0X C29 C29 C C1 0 24.428 9.642 0.396 +F0X C13 C13 C CR5 0 25.616 10.080 0.996 +F0X C12 C12 C CR5 0 25.858 11.312 1.581 +F0X C41 C41 C CH2 0 24.872 12.445 1.720 +F0X C42 C42 C CH2 0 24.909 13.424 0.549 +F0X C43 C43 C C 0 23.835 14.508 0.585 +F0X O45 O45 O O 0 22.809 14.343 -0.108 +F0X O44 O44 O OC -1 24.040 15.510 1.302 +F0X C11 C11 C CR5 0 27.174 11.306 2.001 +F0X C46 C46 C CH2 0 27.921 12.403 2.708 +F0X C47 C47 C C 0 28.928 13.166 1.855 +F0X O49 O49 O OC -1 30.127 13.175 2.223 +F0X O48 O48 O O 0 28.498 13.744 0.831 +F0X N27 N27 N NRD5 1 25.081 7.479 -0.465 +F0X N14 N14 N NRD5 -1 26.751 9.325 1.034 +F0X C10 C10 C CR5 0 27.704 10.073 1.645 +F0X C9 C9 C C1 0 29.041 9.609 1.890 +F0X N16 N16 N NRD5 1 28.884 7.267 1.245 +F0X C5 C5 C CR5 0 29.651 6.157 1.421 +F0X C4 C4 C C1 0 29.226 4.895 1.024 +F0X C8 C8 C CR5 0 29.592 8.346 1.715 +F0X C07 C07 C CT 0 31.083 8.028 1.929 +F0X C50 C50 C CH3 0 31.829 8.457 0.644 +F0X C51 C51 C CH2 0 31.717 8.713 3.202 +F0X C52 C52 C C 0 33.144 8.376 3.621 +F0X O54 O54 O OC -1 34.064 9.063 3.129 +F0X O53 O53 O O 0 33.296 7.445 4.441 +F0X C06 C06 C CH1 0 30.962 6.476 2.145 +F0X C55 C55 C CH2 0 32.195 5.599 1.765 +F0X C56 C56 C CH2 0 32.447 4.365 2.636 +F0X C57 C57 C C 0 33.340 3.323 1.986 +F0X O58 O58 O OC -1 34.576 3.461 2.092 +F0X O59 O59 O O 0 32.792 2.379 1.378 +F0X H2 H2 H H 0 27.635 1.913 -4.373 +F0X H3 H3 H H 0 27.320 1.202 -2.996 +F0X H4 H4 H H 0 26.955 3.997 -3.360 +F0X H5 H5 H H 0 28.330 3.428 -2.849 +F0X H43 H43 H H 0 26.024 2.792 -1.300 +F0X H6 H6 H H 0 26.696 1.490 0.675 +F0X H7 H7 H H 0 26.113 2.878 1.094 +F0X H9 H9 H H 0 28.754 1.381 -0.907 +F0X H10 H10 H H 0 29.518 2.005 0.341 +F0X H11 H11 H H 0 29.626 2.707 -1.075 +F0X H12 H12 H H 0 24.778 4.784 -2.263 +F0X H13 H13 H H 0 21.756 6.798 -3.072 +F0X H14 H14 H H 0 22.930 5.773 -3.335 +F0X H16 H16 H H 0 21.456 9.212 -0.391 +F0X H17 H17 H H 0 21.142 8.576 -1.771 +F0X H18 H18 H H 0 21.853 10.346 -2.925 +F0X H19 H19 H H 0 22.833 10.827 -1.772 +F0X H21 H21 H H 0 23.662 10.167 0.575 +F0X H22 H22 H H 0 23.963 12.084 1.800 +F0X H23 H23 H H 0 25.047 12.938 2.550 +F0X H24 H24 H H 0 25.792 13.860 0.531 +F0X H25 H25 H H 0 24.813 12.917 -0.290 +F0X H27 H27 H H 0 28.405 12.009 3.469 +F0X H28 H28 H H 0 27.283 13.053 3.077 +F0X H30 H30 H H 0 29.631 10.289 2.167 +F0X H31 H31 H H 0 29.703 4.178 1.400 +F0X H32 H32 H H 0 31.693 9.412 0.494 +F0X H33 H33 H H 0 31.480 7.959 -0.122 +F0X H34 H34 H H 0 32.786 8.283 0.734 +F0X H35 H35 H H 0 31.136 8.520 3.960 +F0X H36 H36 H H 0 31.682 9.678 3.070 +F0X H44 H44 H H 0 30.739 6.297 3.096 +F0X H38 H38 H H 0 33.004 6.154 1.805 +F0X H39 H39 H H 0 32.093 5.306 0.830 +F0X H40 H40 H H 0 31.589 3.944 2.859 +F0X H41 H41 H H 0 32.863 4.652 3.478 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +F0X O2 O(CCO) +F0X C72 C(CCHH)(O)2 +F0X O1 O(CCO) +F0X C71 C(CC[5]HH)(COO)(H)2 +F0X C14 C(C[5]C[5]2H)(CCHH)(H)2 +F0X C19 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +F0X C2 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +F0X C60 C(C[5]C[5]2C)(COO)(H)2 +F0X C61 C(CC[5]HH)(O)2 +F0X O63 O(CCO) +F0X O62 O(CCO) +F0X C1 C(C[5]C[5]2C)(H)3 +F0X C18 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,2|C<4>} +F0X N17 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +F0X C3 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>,1|H<1>} +F0X C25 C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +F0X C26 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +F0X C31 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +F0X C32 C(C[5a]C[5a]2)(COO)(H)2 +F0X C33 C(CC[5a]HH)(O)2 +F0X O35 O(CCO) +F0X O34 O(CCO) +F0X C30 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +F0X C36 C(C[5a]C[5a]2)(CCHH)(H)2 +F0X C37 C(CC[5a]HH)(COO)(H)2 +F0X C38 C(CCHH)(O)2 +F0X O40 O(CCO) +F0X O39 O(CCO) +F0X C28 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +F0X C29 C(C[5a]C[5a]N[5a])2(H) +F0X C13 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +F0X C12 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +F0X C41 C(C[5a]C[5a]2)(CCHH)(H)2 +F0X C42 C(CC[5a]HH)(COO)(H)2 +F0X C43 C(CCHH)(O)2 +F0X O45 O(CCO) +F0X O44 O(CCO) +F0X C11 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +F0X C46 C(C[5a]C[5a]2)(COO)(H)2 +F0X C47 C(CC[5a]HH)(O)2 +F0X O49 O(CCO) +F0X O48 O(CCO) +F0X N27 N[5a](C[5a]C[5a]C)2{2|C<4>} +F0X N14 N[5a](C[5a]C[5a]C)2{2|C<4>} +F0X C10 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +F0X C9 C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +F0X N16 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +F0X C5 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]H){1|C<3>,2|C<4>} +F0X C4 C(C[5]C[5]N[5])2(H) +F0X C8 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +F0X C07 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +F0X C50 C(C[5]C[5]2C)(H)3 +F0X C51 C(C[5]C[5]2C)(COO)(H)2 +F0X C52 C(CC[5]HH)(O)2 +F0X O54 O(CCO) +F0X O53 O(CCO) +F0X C06 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +F0X C55 C(C[5]C[5]2H)(CCHH)(H)2 +F0X C56 C(CC[5]HH)(COO)(H)2 +F0X C57 C(CCHH)(O)2 +F0X O58 O(CCO) +F0X O59 O(CCO) +F0X H2 H(CCCH) +F0X H3 H(CCCH) +F0X H4 H(CC[5]CH) +F0X H5 H(CC[5]CH) +F0X H43 H(C[5]C[5]2C) +F0X H6 H(CC[5]CH) +F0X H7 H(CC[5]CH) +F0X H9 H(CC[5]HH) +F0X H10 H(CC[5]HH) +F0X H11 H(CC[5]HH) +F0X H12 H(CC[5a]C[5]) +F0X H13 H(CC[5a]CH) +F0X H14 H(CC[5a]CH) +F0X H16 H(CC[5a]CH) +F0X H17 H(CC[5a]CH) +F0X H18 H(CCCH) +F0X H19 H(CCCH) +F0X H21 H(CC[5a]2) +F0X H22 H(CC[5a]CH) +F0X H23 H(CC[5a]CH) +F0X H24 H(CCCH) +F0X H25 H(CCCH) +F0X H27 H(CC[5a]CH) +F0X H28 H(CC[5a]CH) +F0X H30 H(CC[5a]C[5]) +F0X H31 H(CC[5]2) +F0X H32 H(CC[5]HH) +F0X H33 H(CC[5]HH) +F0X H34 H(CC[5]HH) +F0X H35 H(CC[5]CH) +F0X H36 H(CC[5]CH) +F0X H44 H(C[5]C[5]2C) +F0X H38 H(CC[5]CH) +F0X H39 H(CC[5]CH) +F0X H40 H(CCCH) +F0X H41 H(CCCH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +F0X N27 CO SINGLE n 1.96 0.05 1.96 0.05 +F0X N17 CO SINGLE n 1.96 0.05 1.96 0.05 +F0X CO N14 SINGLE n 1.96 0.05 1.96 0.05 +F0X CO N16 SINGLE n 1.96 0.05 1.96 0.05 +F0X C72 O1 DOUBLE n 1.249 0.0161 1.249 0.0161 +F0X O2 C72 SINGLE n 1.249 0.0161 1.249 0.0161 +F0X C72 C71 SINGLE n 1.518 0.0135 1.518 0.0135 +F0X C32 C33 SINGLE n 1.524 0.0124 1.524 0.0124 +F0X C31 C32 SINGLE n 1.498 0.0100 1.498 0.0100 +F0X C33 O34 DOUBLE n 1.253 0.0138 1.253 0.0138 +F0X C33 O35 SINGLE n 1.253 0.0138 1.253 0.0138 +F0X C71 C14 SINGLE n 1.526 0.0118 1.526 0.0118 +F0X C14 C19 SINGLE n 1.544 0.0100 1.544 0.0100 +F0X C26 C31 SINGLE y 1.385 0.0129 1.385 0.0129 +F0X C31 C30 DOUBLE y 1.373 0.0200 1.373 0.0200 +F0X C25 C26 SINGLE n 1.435 0.0190 1.435 0.0190 +F0X C18 C25 DOUBLE n 1.393 0.0200 1.393 0.0200 +F0X C26 N27 DOUBLE y 1.350 0.0200 1.350 0.0200 +F0X C30 C36 SINGLE n 1.502 0.0100 1.502 0.0100 +F0X C36 C37 SINGLE n 1.526 0.0100 1.526 0.0100 +F0X C38 O39 DOUBLE n 1.249 0.0161 1.249 0.0161 +F0X C30 C28 SINGLE y 1.374 0.0147 1.374 0.0147 +F0X C19 C18 SINGLE n 1.518 0.0114 1.518 0.0114 +F0X C18 N17 SINGLE n 1.365 0.0200 1.365 0.0200 +F0X C19 C2 SINGLE n 1.555 0.0100 1.555 0.0100 +F0X C37 C38 SINGLE n 1.526 0.0100 1.526 0.0100 +F0X C38 O40 SINGLE n 1.249 0.0161 1.249 0.0161 +F0X C28 N27 SINGLE y 1.350 0.0200 1.350 0.0200 +F0X C28 C29 DOUBLE n 1.393 0.0200 1.393 0.0200 +F0X N17 C3 SINGLE n 1.357 0.0200 1.357 0.0200 +F0X C2 C1 SINGLE n 1.535 0.0100 1.535 0.0100 +F0X C2 C3 SINGLE n 1.524 0.0126 1.524 0.0126 +F0X C2 C60 SINGLE n 1.549 0.0142 1.549 0.0142 +F0X C43 O45 DOUBLE n 1.249 0.0161 1.249 0.0161 +F0X C29 C13 SINGLE n 1.393 0.0200 1.393 0.0200 +F0X C07 C50 SINGLE n 1.535 0.0100 1.535 0.0100 +F0X C42 C43 SINGLE n 1.526 0.0100 1.526 0.0100 +F0X C41 C42 SINGLE n 1.526 0.0100 1.526 0.0100 +F0X C3 C4 DOUBLE n 1.369 0.0200 1.369 0.0200 +F0X C13 N14 SINGLE y 1.350 0.0200 1.350 0.0200 +F0X N14 C10 SINGLE y 1.350 0.0200 1.350 0.0200 +F0X C43 O44 SINGLE n 1.249 0.0161 1.249 0.0161 +F0X C13 C12 DOUBLE y 1.374 0.0147 1.374 0.0147 +F0X N16 C8 SINGLE n 1.366 0.0200 1.366 0.0200 +F0X N16 C5 DOUBLE n 1.355 0.0191 1.355 0.0191 +F0X C57 O59 DOUBLE n 1.249 0.0161 1.249 0.0161 +F0X C60 C61 SINGLE n 1.518 0.0135 1.518 0.0135 +F0X C47 O48 DOUBLE n 1.253 0.0138 1.253 0.0138 +F0X C61 O63 DOUBLE n 1.249 0.0161 1.249 0.0161 +F0X C8 C07 SINGLE n 1.524 0.0126 1.524 0.0126 +F0X C9 C8 DOUBLE n 1.381 0.0136 1.381 0.0136 +F0X C10 C9 SINGLE n 1.435 0.0190 1.435 0.0190 +F0X C11 C10 DOUBLE y 1.385 0.0129 1.385 0.0129 +F0X C06 C55 SINGLE n 1.544 0.0100 1.544 0.0100 +F0X C55 C56 SINGLE n 1.526 0.0118 1.526 0.0118 +F0X C12 C41 SINGLE n 1.502 0.0100 1.502 0.0100 +F0X C12 C11 SINGLE y 1.372 0.0200 1.372 0.0200 +F0X C07 C06 SINGLE n 1.555 0.0100 1.555 0.0100 +F0X C07 C51 SINGLE n 1.549 0.0142 1.549 0.0142 +F0X C5 C4 SINGLE n 1.369 0.0200 1.369 0.0200 +F0X C5 C06 SINGLE n 1.518 0.0114 1.518 0.0114 +F0X C57 O58 SINGLE n 1.249 0.0161 1.249 0.0161 +F0X C56 C57 SINGLE n 1.518 0.0135 1.518 0.0135 +F0X C61 O62 SINGLE n 1.249 0.0161 1.249 0.0161 +F0X C52 O53 DOUBLE n 1.249 0.0161 1.249 0.0161 +F0X C11 C46 SINGLE n 1.498 0.0100 1.498 0.0100 +F0X C46 C47 SINGLE n 1.524 0.0124 1.524 0.0124 +F0X C47 O49 SINGLE n 1.253 0.0138 1.253 0.0138 +F0X C51 C52 SINGLE n 1.518 0.0135 1.518 0.0135 +F0X C52 O54 SINGLE n 1.249 0.0161 1.249 0.0161 +F0X C71 H2 SINGLE n 1.092 0.0100 0.981 0.0172 +F0X C71 H3 SINGLE n 1.092 0.0100 0.981 0.0172 +F0X C14 H4 SINGLE n 1.092 0.0100 0.985 0.0191 +F0X C14 H5 SINGLE n 1.092 0.0100 0.985 0.0191 +F0X C19 H43 SINGLE n 1.092 0.0100 0.993 0.0100 +F0X C60 H6 SINGLE n 1.092 0.0100 0.974 0.0127 +F0X C60 H7 SINGLE n 1.092 0.0100 0.974 0.0127 +F0X C1 H9 SINGLE n 1.092 0.0100 0.976 0.0200 +F0X C1 H10 SINGLE n 1.092 0.0100 0.976 0.0200 +F0X C1 H11 SINGLE n 1.092 0.0100 0.976 0.0200 +F0X C25 H12 SINGLE n 1.085 0.0150 0.944 0.0100 +F0X C32 H13 SINGLE n 1.092 0.0100 0.984 0.0100 +F0X C32 H14 SINGLE n 1.092 0.0100 0.984 0.0100 +F0X C36 H16 SINGLE n 1.092 0.0100 0.983 0.0149 +F0X C36 H17 SINGLE n 1.092 0.0100 0.983 0.0149 +F0X C37 H18 SINGLE n 1.092 0.0100 0.985 0.0125 +F0X C37 H19 SINGLE n 1.092 0.0100 0.985 0.0125 +F0X C29 H21 SINGLE n 1.085 0.0150 0.948 0.0107 +F0X C41 H22 SINGLE n 1.092 0.0100 0.983 0.0149 +F0X C41 H23 SINGLE n 1.092 0.0100 0.983 0.0149 +F0X C42 H24 SINGLE n 1.092 0.0100 0.985 0.0125 +F0X C42 H25 SINGLE n 1.092 0.0100 0.985 0.0125 +F0X C46 H27 SINGLE n 1.092 0.0100 0.984 0.0100 +F0X C46 H28 SINGLE n 1.092 0.0100 0.984 0.0100 +F0X C9 H30 SINGLE n 1.085 0.0150 0.944 0.0100 +F0X C4 H31 SINGLE n 1.085 0.0150 0.943 0.0200 +F0X C50 H32 SINGLE n 1.092 0.0100 0.976 0.0200 +F0X C50 H33 SINGLE n 1.092 0.0100 0.976 0.0200 +F0X C50 H34 SINGLE n 1.092 0.0100 0.976 0.0200 +F0X C51 H35 SINGLE n 1.092 0.0100 0.974 0.0127 +F0X C51 H36 SINGLE n 1.092 0.0100 0.974 0.0127 +F0X C06 H44 SINGLE n 1.092 0.0100 0.993 0.0100 +F0X C55 H38 SINGLE n 1.092 0.0100 0.985 0.0191 +F0X C55 H39 SINGLE n 1.092 0.0100 0.985 0.0191 +F0X C56 H40 SINGLE n 1.092 0.0100 0.981 0.0172 +F0X C56 H41 SINGLE n 1.092 0.0100 0.981 0.0172 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +F0X CO N27 C26 127.3755 5.0 +F0X CO N27 C28 127.3755 5.0 +F0X CO N17 C18 125.6290 5.0 +F0X CO N17 C3 125.6290 5.0 +F0X CO N14 C13 127.3755 5.0 +F0X CO N14 C10 127.3755 5.0 +F0X CO N16 C8 125.6290 5.0 +F0X CO N16 C5 125.6290 5.0 +F0X O1 C72 O2 123.930 1.82 +F0X O1 C72 C71 118.035 1.95 +F0X O2 C72 C71 118.035 1.95 +F0X C72 C71 C14 113.560 3.00 +F0X C72 C71 H2 108.600 1.50 +F0X C72 C71 H3 108.600 1.50 +F0X C14 C71 H2 108.907 1.50 +F0X C14 C71 H3 108.907 1.50 +F0X H2 C71 H3 107.539 1.50 +F0X C71 C14 C19 112.683 3.00 +F0X C71 C14 H4 108.901 1.50 +F0X C71 C14 H5 108.901 1.50 +F0X C19 C14 H4 108.813 1.50 +F0X C19 C14 H5 108.813 1.50 +F0X H4 C14 H5 107.711 1.50 +F0X C14 C19 C18 111.549 3.00 +F0X C14 C19 C2 114.479 1.67 +F0X C14 C19 H43 109.515 1.50 +F0X C18 C19 C2 103.889 3.00 +F0X C18 C19 H43 111.033 3.00 +F0X C2 C19 H43 110.439 1.50 +F0X C19 C2 C1 111.605 1.50 +F0X C19 C2 C3 103.889 3.00 +F0X C19 C2 C60 107.876 3.00 +F0X C1 C2 C3 110.864 1.70 +F0X C1 C2 C60 110.533 1.50 +F0X C3 C2 C60 111.549 3.00 +F0X C2 C60 C61 112.827 3.00 +F0X C2 C60 H6 108.553 1.50 +F0X C2 C60 H7 108.553 1.50 +F0X C61 C60 H6 108.667 1.50 +F0X C61 C60 H7 108.667 1.50 +F0X H6 C60 H7 107.489 1.50 +F0X C60 C61 O63 117.000 3.00 +F0X C60 C61 O62 117.000 3.00 +F0X O63 C61 O62 125.999 3.00 +F0X C2 C1 H9 109.463 1.50 +F0X C2 C1 H10 109.463 1.50 +F0X C2 C1 H11 109.463 1.50 +F0X H9 C1 H10 109.332 1.58 +F0X H9 C1 H11 109.332 1.58 +F0X H10 C1 H11 109.332 1.58 +F0X C25 C18 C19 121.986 2.63 +F0X C25 C18 N17 125.472 3.00 +F0X C19 C18 N17 112.542 1.78 +F0X C18 N17 C3 108.742 1.50 +F0X N17 C3 C2 113.814 1.50 +F0X N17 C3 C4 123.534 3.00 +F0X C2 C3 C4 122.652 2.57 +F0X C26 C25 C18 126.280 3.00 +F0X C26 C25 H12 116.999 3.00 +F0X C18 C25 H12 116.721 1.50 +F0X C31 C26 C25 128.506 3.00 +F0X C31 C26 N27 108.743 1.50 +F0X C25 C26 N27 122.751 3.00 +F0X C32 C31 C26 127.313 3.00 +F0X C32 C31 C30 124.054 3.00 +F0X C26 C31 C30 108.632 3.00 +F0X C33 C32 C31 115.773 1.50 +F0X C33 C32 H13 108.334 1.50 +F0X C33 C32 H14 108.334 1.50 +F0X C31 C32 H13 108.892 1.50 +F0X C31 C32 H14 108.892 1.50 +F0X H13 C32 H14 107.858 1.50 +F0X C32 C33 O34 117.724 3.00 +F0X C32 C33 O35 117.716 3.00 +F0X O34 C33 O35 124.544 2.16 +F0X C31 C30 C36 125.352 3.00 +F0X C31 C30 C28 108.632 3.00 +F0X C36 C30 C28 126.016 3.00 +F0X C30 C36 C37 113.932 3.00 +F0X C30 C36 H16 109.001 1.50 +F0X C30 C36 H17 109.001 1.50 +F0X C37 C36 H16 108.631 1.50 +F0X C37 C36 H17 108.631 1.50 +F0X H16 C36 H17 107.419 2.31 +F0X C36 C37 C38 114.716 3.00 +F0X C36 C37 H18 108.790 1.50 +F0X C36 C37 H19 108.790 1.50 +F0X C38 C37 H18 108.586 1.50 +F0X C38 C37 H19 108.586 1.50 +F0X H18 C37 H19 107.505 1.50 +F0X O39 C38 C37 117.968 3.00 +F0X O39 C38 O40 124.063 1.82 +F0X C37 C38 O40 117.968 3.00 +F0X C30 C28 N27 108.743 1.50 +F0X C30 C28 C29 128.506 3.00 +F0X N27 C28 C29 122.751 3.00 +F0X C28 C29 C13 124.237 3.00 +F0X C28 C29 H21 117.882 3.00 +F0X C13 C29 H21 117.882 3.00 +F0X C29 C13 N14 122.751 3.00 +F0X C29 C13 C12 128.506 3.00 +F0X N14 C13 C12 108.743 1.50 +F0X C13 C12 C41 126.016 3.00 +F0X C13 C12 C11 108.632 3.00 +F0X C41 C12 C11 125.352 3.00 +F0X C42 C41 C12 113.932 3.00 +F0X C42 C41 H22 108.631 1.50 +F0X C42 C41 H23 108.631 1.50 +F0X C12 C41 H22 109.001 1.50 +F0X C12 C41 H23 109.001 1.50 +F0X H22 C41 H23 107.419 2.31 +F0X C43 C42 C41 114.716 3.00 +F0X C43 C42 H24 108.586 1.50 +F0X C43 C42 H25 108.586 1.50 +F0X C41 C42 H24 108.790 1.50 +F0X C41 C42 H25 108.790 1.50 +F0X H24 C42 H25 107.505 1.50 +F0X O45 C43 C42 117.968 3.00 +F0X O45 C43 O44 124.063 1.82 +F0X C42 C43 O44 117.968 3.00 +F0X C10 C11 C12 108.632 3.00 +F0X C10 C11 C46 127.313 3.00 +F0X C12 C11 C46 124.054 3.00 +F0X C11 C46 C47 115.773 1.50 +F0X C11 C46 H27 108.892 1.50 +F0X C11 C46 H28 108.892 1.50 +F0X C47 C46 H27 108.334 1.50 +F0X C47 C46 H28 108.334 1.50 +F0X H27 C46 H28 107.858 1.50 +F0X O48 C47 C46 117.724 3.00 +F0X O48 C47 O49 124.544 2.16 +F0X C46 C47 O49 117.716 3.00 +F0X C26 N27 C28 105.249 3.00 +F0X C13 N14 C10 105.249 3.00 +F0X N14 C10 C9 122.751 3.00 +F0X N14 C10 C11 108.743 1.50 +F0X C9 C10 C11 128.506 3.00 +F0X C8 C9 C10 126.159 3.00 +F0X C8 C9 H30 116.964 1.50 +F0X C10 C9 H30 116.878 3.00 +F0X C8 N16 C5 108.742 1.50 +F0X N16 C5 C4 123.425 3.00 +F0X N16 C5 C06 113.183 1.78 +F0X C4 C5 C06 123.392 3.00 +F0X C3 C4 C5 124.283 3.00 +F0X C3 C4 H31 117.859 2.75 +F0X C5 C4 H31 117.859 2.75 +F0X N16 C8 C07 113.178 1.50 +F0X N16 C8 C9 124.805 1.50 +F0X C07 C8 C9 122.016 2.57 +F0X C50 C07 C8 110.864 1.70 +F0X C50 C07 C06 111.605 1.50 +F0X C50 C07 C51 110.533 1.50 +F0X C8 C07 C06 103.889 3.00 +F0X C8 C07 C51 111.549 3.00 +F0X C06 C07 C51 107.876 3.00 +F0X C07 C50 H32 109.463 1.50 +F0X C07 C50 H33 109.463 1.50 +F0X C07 C50 H34 109.463 1.50 +F0X H32 C50 H33 109.332 1.58 +F0X H32 C50 H34 109.332 1.58 +F0X H33 C50 H34 109.332 1.58 +F0X C07 C51 C52 112.827 3.00 +F0X C07 C51 H35 108.553 1.50 +F0X C07 C51 H36 108.553 1.50 +F0X C52 C51 H35 108.667 1.50 +F0X C52 C51 H36 108.667 1.50 +F0X H35 C51 H36 107.489 1.50 +F0X O53 C52 C51 117.000 3.00 +F0X O53 C52 O54 125.999 3.00 +F0X C51 C52 O54 117.000 3.00 +F0X C55 C06 C07 114.479 1.67 +F0X C55 C06 C5 111.549 3.00 +F0X C55 C06 H44 109.515 1.50 +F0X C07 C06 C5 103.889 3.00 +F0X C07 C06 H44 110.439 1.50 +F0X C5 C06 H44 111.033 3.00 +F0X C06 C55 C56 112.683 3.00 +F0X C06 C55 H38 108.813 1.50 +F0X C06 C55 H39 108.813 1.50 +F0X C56 C55 H38 108.901 1.50 +F0X C56 C55 H39 108.901 1.50 +F0X H38 C55 H39 107.711 1.50 +F0X C55 C56 C57 113.560 3.00 +F0X C55 C56 H40 108.907 1.50 +F0X C55 C56 H41 108.907 1.50 +F0X C57 C56 H40 108.600 1.50 +F0X C57 C56 H41 108.600 1.50 +F0X H40 C56 H41 107.539 1.50 +F0X O59 C57 O58 123.930 1.82 +F0X O59 C57 C56 118.035 1.95 +F0X O58 C57 C56 118.035 1.95 +F0X N17 CO N16 89.12 6.27 +F0X N17 CO N14 165.51 10.31 +F0X N17 CO N27 89.12 6.27 +F0X N16 CO N14 89.12 6.27 +F0X N16 CO N27 165.51 10.31 +F0X N14 CO N27 89.12 6.27 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +F0X sp2_sp2_1 C25 C18 N17 C3 180.000 5.0 1 +F0X sp2_sp2_2 C19 C18 C25 C26 180.000 5.0 2 +F0X sp2_sp2_3 C4 C3 N17 C18 180.000 5.0 1 +F0X sp2_sp2_4 N17 C3 C4 C5 0.000 5.0 2 +F0X sp2_sp2_5 C18 C25 C26 C31 180.000 5.0 2 +F0X const_0 C25 C26 C31 C32 0.000 0.0 1 +F0X const_1 C25 C26 N27 C28 180.000 0.0 1 +F0X sp2_sp3_1 C26 C31 C32 C33 -90.000 20.0 6 +F0X const_2 C36 C30 C31 C32 0.000 0.0 1 +F0X sp2_sp3_2 O34 C33 C32 C31 120.000 20.0 6 +F0X sp2_sp3_3 O1 C72 C71 C14 120.000 20.0 6 +F0X sp2_sp3_4 C31 C30 C36 C37 -90.000 20.0 6 +F0X const_3 C29 C28 C30 C36 0.000 0.0 1 +F0X sp3_sp3_1 C30 C36 C37 C38 180.000 10.0 3 +F0X sp2_sp3_5 O39 C38 C37 C36 120.000 20.0 6 +F0X sp2_sp2_6 C30 C28 C29 C13 180.000 5.0 2 +F0X const_4 C29 C28 N27 C26 180.000 0.0 1 +F0X sp2_sp2_7 N14 C13 C29 C28 0.000 5.0 2 +F0X const_5 C41 C12 C13 C29 0.000 0.0 1 +F0X const_6 C29 C13 N14 C10 180.000 0.0 1 +F0X sp2_sp3_6 C13 C12 C41 C42 -90.000 20.0 6 +F0X const_7 C46 C11 C12 C41 0.000 0.0 1 +F0X sp3_sp3_2 C12 C41 C42 C43 180.000 10.0 3 +F0X sp2_sp3_7 O45 C43 C42 C41 120.000 20.0 6 +F0X sp2_sp3_8 C10 C11 C46 C47 -90.000 20.0 6 +F0X const_8 C9 C10 C11 C46 0.000 0.0 1 +F0X sp2_sp3_9 O48 C47 C46 C11 120.000 20.0 6 +F0X sp3_sp3_3 C19 C14 C71 C72 180.000 10.0 3 +F0X const_9 C9 C10 N14 C13 180.000 0.0 1 +F0X sp2_sp2_8 N14 C10 C9 C8 0.000 5.0 2 +F0X sp2_sp2_9 N16 C8 C9 C10 0.000 5.0 2 +F0X sp2_sp2_10 C4 C5 N16 C8 180.000 5.0 1 +F0X sp2_sp2_11 C9 C8 N16 C5 180.000 5.0 1 +F0X sp2_sp2_12 C3 C4 C5 N16 0.000 5.0 2 +F0X sp2_sp3_10 C4 C5 C06 C55 -60.000 20.0 6 +F0X sp2_sp3_11 C9 C8 C07 C50 -60.000 20.0 6 +F0X sp3_sp3_4 C71 C14 C19 C18 180.000 10.0 3 +F0X sp3_sp3_5 C51 C07 C50 H32 -60.000 10.0 3 +F0X sp3_sp3_6 C50 C07 C51 C52 180.000 10.0 3 +F0X sp3_sp3_7 C55 C06 C07 C50 60.000 10.0 3 +F0X sp2_sp3_12 O53 C52 C51 C07 120.000 20.0 6 +F0X sp3_sp3_8 C07 C06 C55 C56 180.000 10.0 3 +F0X sp3_sp3_9 C06 C55 C56 C57 180.000 10.0 3 +F0X sp2_sp3_13 O59 C57 C56 C55 120.000 20.0 6 +F0X sp2_sp3_14 C25 C18 C19 C14 -60.000 20.0 6 +F0X sp3_sp3_10 C14 C19 C2 C1 180.000 10.0 3 +F0X sp3_sp3_11 H9 C1 C2 C60 60.000 10.0 3 +F0X sp2_sp3_15 C4 C3 C2 C1 -60.000 20.0 6 +F0X sp3_sp3_12 C1 C2 C60 C61 60.000 10.0 3 +F0X sp2_sp3_16 O63 C61 C60 C2 120.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +F0X chir_1 C19 C18 C2 C14 positive +F0X chir_2 C2 C3 C19 C60 positive +F0X chir_3 C07 C8 C06 C51 positive +F0X chir_4 C06 C5 C07 C55 positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +F0X plan-19 CO 0.060 +F0X plan-19 N27 0.060 +F0X plan-19 C26 0.060 +F0X plan-19 C28 0.060 +F0X plan-20 CO 0.060 +F0X plan-20 N17 0.060 +F0X plan-20 C18 0.060 +F0X plan-20 C3 0.060 +F0X plan-21 CO 0.060 +F0X plan-21 N14 0.060 +F0X plan-21 C13 0.060 +F0X plan-21 C10 0.060 +F0X plan-22 CO 0.060 +F0X plan-22 N16 0.060 +F0X plan-22 C8 0.060 +F0X plan-22 C5 0.060 +F0X plan-1 C25 0.020 +F0X plan-1 C26 0.020 +F0X plan-1 C28 0.020 +F0X plan-1 C29 0.020 +F0X plan-1 C30 0.020 +F0X plan-1 C31 0.020 +F0X plan-1 C32 0.020 +F0X plan-1 C36 0.020 +F0X plan-1 N27 0.020 +F0X plan-2 C10 0.020 +F0X plan-2 C11 0.020 +F0X plan-2 C12 0.020 +F0X plan-2 C13 0.020 +F0X plan-2 C29 0.020 +F0X plan-2 C41 0.020 +F0X plan-2 C46 0.020 +F0X plan-2 C9 0.020 +F0X plan-2 N14 0.020 +F0X plan-3 C71 0.020 +F0X plan-3 C72 0.020 +F0X plan-3 O1 0.020 +F0X plan-3 O2 0.020 +F0X plan-4 C60 0.020 +F0X plan-4 C61 0.020 +F0X plan-4 O62 0.020 +F0X plan-4 O63 0.020 +F0X plan-5 C18 0.020 +F0X plan-5 C19 0.020 +F0X plan-5 C25 0.020 +F0X plan-5 N17 0.020 +F0X plan-6 C2 0.020 +F0X plan-6 C3 0.020 +F0X plan-6 C4 0.020 +F0X plan-6 N17 0.020 +F0X plan-7 C18 0.020 +F0X plan-7 C25 0.020 +F0X plan-7 C26 0.020 +F0X plan-7 H12 0.020 +F0X plan-8 C32 0.020 +F0X plan-8 C33 0.020 +F0X plan-8 O34 0.020 +F0X plan-8 O35 0.020 +F0X plan-9 C37 0.020 +F0X plan-9 C38 0.020 +F0X plan-9 O39 0.020 +F0X plan-9 O40 0.020 +F0X plan-10 C13 0.020 +F0X plan-10 C28 0.020 +F0X plan-10 C29 0.020 +F0X plan-10 H21 0.020 +F0X plan-11 C42 0.020 +F0X plan-11 C43 0.020 +F0X plan-11 O44 0.020 +F0X plan-11 O45 0.020 +F0X plan-12 C46 0.020 +F0X plan-12 C47 0.020 +F0X plan-12 O48 0.020 +F0X plan-12 O49 0.020 +F0X plan-13 C10 0.020 +F0X plan-13 C8 0.020 +F0X plan-13 C9 0.020 +F0X plan-13 H30 0.020 +F0X plan-14 C06 0.020 +F0X plan-14 C4 0.020 +F0X plan-14 C5 0.020 +F0X plan-14 N16 0.020 +F0X plan-15 C3 0.020 +F0X plan-15 C4 0.020 +F0X plan-15 C5 0.020 +F0X plan-15 H31 0.020 +F0X plan-16 C07 0.020 +F0X plan-16 C8 0.020 +F0X plan-16 C9 0.020 +F0X plan-16 N16 0.020 +F0X plan-17 C51 0.020 +F0X plan-17 C52 0.020 +F0X plan-17 O53 0.020 +F0X plan-17 O54 0.020 +F0X plan-18 C56 0.020 +F0X plan-18 C57 0.020 +F0X plan-18 O58 0.020 +F0X plan-18 O59 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +F0X ring-1 C19 NO +F0X ring-1 C2 NO +F0X ring-1 C18 NO +F0X ring-1 N17 NO +F0X ring-1 C3 NO +F0X ring-2 C26 YES +F0X ring-2 C31 YES +F0X ring-2 C30 YES +F0X ring-2 C28 YES +F0X ring-2 N27 YES +F0X ring-3 C13 YES +F0X ring-3 C12 YES +F0X ring-3 C11 YES +F0X ring-3 N14 YES +F0X ring-3 C10 YES +F0X ring-4 N16 NO +F0X ring-4 C5 NO +F0X ring-4 C8 NO +F0X ring-4 C07 NO +F0X ring-4 C06 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +F0X acedrg 311 'dictionary generator' +F0X 'acedrg_database' 12 'data source' +F0X rdkit 2019.09.1 'Chemoinformatics tool' +F0X servalcat 0.4.93 'optimization tool' +F0X metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/F3I.cif b/f/F3I.cif new file mode 100644 index 000000000..baea4edfd --- /dev/null +++ b/f/F3I.cif @@ -0,0 +1,174 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +F3I F3I "(mi2-acetato-O, O')-hexaaquo-dirhodium (II)" NON-POLYMER 20 10 . + +data_comp_F3I +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +F3I RH3 RH3 RH RH 4.00 28.657 -12.212 18.070 +F3I RH4 RH4 RH RH 4.00 29.496 -15.345 17.855 +F3I O9 O9 O O -1 28.139 -12.210 15.837 +F3I O12 O12 O OC -1 26.746 -13.551 18.488 +F3I O14 O14 O O -1 30.498 -10.923 17.641 +F3I O15 O15 O O -1 30.188 -15.568 19.820 +F3I O13 O13 O O -1 28.828 -15.159 15.885 +F3I O11 O11 O OC -1 27.516 -15.694 18.477 +F3I O10 O10 O O -1 29.178 -12.156 20.323 +F3I O16 O16 O O -1 31.456 -14.992 17.223 +F3I C1 C1 C CH1 0 27.043 -14.658 19.318 +F3I C2 C2 C CH3 0 25.893 -15.076 20.125 +F3I H10 H10 H H 0 27.279 -12.199 15.740 +F3I H1 H1 H H 0 30.253 -10.188 17.255 +F3I H3 H3 H H 0 29.674 -16.119 20.247 +F3I H2 H2 H H 0 27.970 -15.035 15.882 +F3I H9 H9 H H 0 28.456 -12.258 20.789 +F3I H4 H4 H H 0 31.459 -14.359 16.632 +F3I H5 H5 H H 0 27.758 -14.405 19.926 +F3I H6 H6 H H 0 25.161 -15.327 19.538 +F3I H7 H7 H H 0 25.615 -14.341 20.696 +F3I H8 H8 H H 0 26.144 -15.837 20.674 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +F3I O9 O(H) +F3I O12 O(CCHO) +F3I O14 O(H) +F3I O15 O(H) +F3I O13 O(H) +F3I O11 O(CCHO) +F3I O10 O(H) +F3I O16 O(H) +F3I C1 C(CH3)(H)(O)2 +F3I C2 C(CHOO)(H)3 +F3I H10 H(O) +F3I H1 H(O) +F3I H3 H(O) +F3I H2 H(O) +F3I H9 H(O) +F3I H4 H(O) +F3I H5 H(CCOO) +F3I H6 H(CCHH) +F3I H7 H(CCHH) +F3I H8 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +F3I O9 RH3 SINGLE n 2.29 0.16 2.29 0.16 +F3I RH3 O12 SINGLE n 2.29 0.16 2.29 0.16 +F3I RH3 O14 SINGLE n 2.29 0.16 2.29 0.16 +F3I RH3 O10 SINGLE n 2.29 0.16 2.29 0.16 +F3I O15 RH4 SINGLE n 2.09 0.08 2.09 0.08 +F3I RH4 O13 SINGLE n 2.09 0.08 2.09 0.08 +F3I RH4 O11 SINGLE n 2.09 0.08 2.09 0.08 +F3I RH4 O16 SINGLE n 2.09 0.08 2.09 0.08 +F3I O12 C1 SINGLE n 1.416 0.0200 1.416 0.0200 +F3I O11 C1 SINGLE n 1.416 0.0200 1.416 0.0200 +F3I C1 C2 SINGLE n 1.467 0.0200 1.467 0.0200 +F3I O9 H10 SINGLE n 0.972 0.0180 0.866 0.0200 +F3I O14 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +F3I O15 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +F3I O13 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +F3I O10 H9 SINGLE n 0.972 0.0180 0.866 0.0200 +F3I O16 H4 SINGLE n 0.972 0.0180 0.866 0.0200 +F3I C1 H5 SINGLE n 1.092 0.0100 0.973 0.0153 +F3I C2 H6 SINGLE n 1.092 0.0100 0.971 0.0142 +F3I C2 H7 SINGLE n 1.092 0.0100 0.971 0.0142 +F3I C2 H8 SINGLE n 1.092 0.0100 0.971 0.0142 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +F3I RH3 O9 H10 109.47 5.0 +F3I RH3 O12 C1 109.47 5.0 +F3I RH3 O14 H1 109.47 5.0 +F3I RH3 O10 H9 109.47 5.0 +F3I RH4 O15 H3 109.47 5.0 +F3I RH4 O13 H2 109.47 5.0 +F3I RH4 O11 C1 109.47 5.0 +F3I RH4 O16 H4 109.47 5.0 +F3I O12 C1 O11 107.236 3.00 +F3I O12 C1 C2 113.213 3.00 +F3I O12 C1 H5 109.287 3.00 +F3I O11 C1 C2 113.213 3.00 +F3I O11 C1 H5 109.287 3.00 +F3I C2 C1 H5 109.125 3.00 +F3I C1 C2 H6 109.125 3.00 +F3I C1 C2 H7 109.125 3.00 +F3I C1 C2 H8 109.125 3.00 +F3I H6 C2 H7 109.512 1.50 +F3I H6 C2 H8 109.512 1.50 +F3I H7 C2 H8 109.512 1.50 +F3I O9 RH3 O12 90.0 5.0 +F3I O9 RH3 O10 180.0 5.0 +F3I O9 RH3 O14 90.0 5.0 +F3I O12 RH3 O10 90.0 5.0 +F3I O12 RH3 O14 180.0 5.0 +F3I O10 RH3 O14 90.0 5.0 +F3I O13 RH4 O11 90.0 5.0 +F3I O13 RH4 O15 180.0 5.0 +F3I O13 RH4 O16 90.0 5.0 +F3I O11 RH4 O15 90.0 5.0 +F3I O11 RH4 O16 180.0 5.0 +F3I O15 RH4 O16 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +F3I sp3_sp3_1 O12 C1 C2 H6 60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +F3I chir_1 C1 O12 O11 C2 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +F3I acedrg 311 'dictionary generator' +F3I 'acedrg_database' 12 'data source' +F3I rdkit 2019.09.1 'Chemoinformatics tool' +F3I servalcat 0.4.93 'optimization tool' +F3I metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/F3K.cif b/f/F3K.cif new file mode 100644 index 000000000..e98a0246a --- /dev/null +++ b/f/F3K.cif @@ -0,0 +1,732 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +F3K F3K "Ruthenium (bis-(tetraazaphenanthrene)) (11-bromo-dipyridophenazine)" NON-POLYMER 72 51 . + +data_comp_F3K +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +F3K RU1 RU1 RU RU 0.00 21.497 6.349 12.059 +F3K C22 C22 C CR66 0 25.488 5.759 13.140 +F3K C17 C17 C CR16 0 20.857 2.913 14.680 +F3K C18 C18 C CR16 0 19.551 3.113 15.041 +F3K C19 C19 C CR16 0 24.006 4.705 11.147 +F3K C20 C20 C CR16 0 25.345 4.345 11.337 +F3K C21 C21 C CR66 0 24.128 6.124 12.945 +F3K C24 C24 C CR16 0 25.655 7.244 15.042 +F3K C11 C11 C CR16 0 17.689 8.495 12.082 +F3K C10 C10 C CR16 0 16.955 7.691 12.911 +F3K C12 C12 C CR16 0 19.020 8.149 11.810 +F3K C13 C13 C CR66 0 18.900 6.281 13.130 +F3K C25 C25 C CR66 0 24.291 7.639 14.882 +F3K C26 C26 C CR16 0 22.465 8.870 15.530 +F3K C28 C28 C CR66 0 23.521 7.076 13.828 +F3K C29 C29 C CR16 0 20.330 4.105 10.213 +F3K C01 C01 C CR6 0 12.901 4.472 16.652 +F3K C02 C02 C CR16 0 13.527 3.333 17.190 +F3K C03 C03 C CR16 0 14.832 3.065 16.875 +F3K C04 C04 C CR16 0 13.552 5.334 15.817 +F3K C05 C05 C CR66 0 14.902 5.081 15.473 +F3K C06 C06 C CR66 0 15.556 3.931 16.009 +F3K C07 C07 C CR66 0 16.818 5.650 14.355 +F3K C08 C08 C CR66 0 17.471 4.499 14.891 +F3K C09 C09 C CR66 0 17.549 6.549 13.462 +F3K C14 C14 C CR66 0 19.568 5.103 13.678 +F3K C15 C15 C CR66 0 18.866 4.228 14.543 +F3K C16 C16 C CR16 0 21.468 3.833 13.819 +F3K C23 C23 C CR16 0 26.225 6.349 14.212 +F3K C27 C27 C CR16 0 21.709 8.314 14.492 +F3K C30 C30 C CR16 0 19.999 3.647 8.933 +F3K C31 C31 C CR66 0 20.774 5.603 8.014 +F3K C32 C32 C CR66 0 21.110 6.066 9.316 +F3K C33 C33 C CR16 0 21.032 6.440 6.884 +F3K C34 C34 C CR16 0 21.586 7.658 7.030 +F3K C35 C35 C CR66 0 21.939 8.162 8.320 +F3K C36 C36 C CR66 0 21.700 7.363 9.470 +F3K C37 C37 C CR16 0 22.803 9.808 9.668 +F3K C38 C38 C CR16 0 22.567 9.019 10.799 +F3K N01 N01 N NRD6 0 15.551 5.934 14.645 +F3K N02 N02 N NRD6 0 16.844 3.655 15.706 +F3K N03 N03 N NRD6 1 19.622 7.079 12.309 +F3K N04 N04 N NRD6 1 20.858 4.900 13.324 +F3K N05 N05 N NRD6 1 23.402 5.581 11.937 +F3K N06 N06 N NRD6 0 26.079 4.850 12.303 +F3K N07 N07 N NRD6 0 23.723 8.551 15.733 +F3K N08 N08 N NRD6 1 22.225 7.430 13.650 +F3K N09 N09 N NRD6 1 20.877 5.296 10.407 +F3K N10 N10 N NRD6 0 20.209 4.365 7.853 +F3K N11 N11 N NRD6 1 22.023 7.813 10.707 +F3K N12 N12 N NRD6 0 22.503 9.404 8.454 +F3K BR1 BR1 BR BR 0 11.090 4.814 17.109 +F3K H171 H171 H H 0 21.337 2.171 15.003 +F3K H181 H181 H H 0 19.125 2.504 15.620 +F3K H191 H191 H H 0 23.517 4.312 10.433 +F3K H201 H201 H H 0 25.740 3.712 10.747 +F3K H241 H241 H H 0 26.165 7.618 15.741 +F3K H111 H111 H H 0 17.311 9.267 11.700 +F3K H101 H101 H H 0 16.059 7.909 13.104 +F3K H121 H121 H H 0 19.516 8.708 11.240 +F3K H261 H261 H H 0 22.054 9.501 16.111 +F3K H291 H291 H H 0 20.158 3.547 10.964 +F3K H021 H021 H H 0 13.054 2.758 17.763 +F3K H031 H031 H H 0 15.257 2.301 17.234 +F3K H041 H041 H H 0 13.107 6.093 15.468 +F3K H161 H161 H H 0 22.365 3.686 13.577 +F3K H231 H231 H H 0 27.127 6.107 14.341 +F3K H271 H271 H H 0 20.801 8.578 14.387 +F3K H301 H301 H H 0 19.608 2.785 8.839 +F3K H331 H331 H H 0 20.809 6.132 6.021 +F3K H341 H341 H H 0 21.745 8.189 6.267 +F3K H371 H371 H H 0 23.195 10.667 9.780 +F3K H381 H381 H H 0 22.802 9.356 11.657 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +F3K C22 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +F3K C17 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +F3K C18 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +F3K C19 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +F3K C20 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +F3K C21 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +F3K C24 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +F3K C11 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +F3K C10 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +F3K C12 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +F3K C13 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +F3K C25 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +F3K C26 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +F3K C28 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +F3K C29 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +F3K C01 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(Br){1|C<3>,1|H<1>,1|N<2>} +F3K C02 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]Br)(H){1|C<3>,1|H<1>,1|N<2>} +F3K C03 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|Br<1>,1|N<2>,2|C<3>} +F3K C04 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]Br)(H){1|H<1>,1|N<2>,2|C<3>} +F3K C05 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|Br<1>,1|H<1>,3|C<3>} +F3K C06 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +F3K C07 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +F3K C08 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +F3K C09 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +F3K C14 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +F3K C15 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +F3K C16 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +F3K C23 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +F3K C27 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +F3K C30 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +F3K C31 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +F3K C32 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +F3K C33 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +F3K C34 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +F3K C35 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +F3K C36 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +F3K C37 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +F3K C38 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +F3K N01 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +F3K N02 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +F3K N03 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +F3K N04 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +F3K N05 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +F3K N06 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +F3K N07 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +F3K N08 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +F3K N09 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +F3K N10 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +F3K N11 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +F3K N12 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +F3K BR1 Br(C[6a]C[6a]2) +F3K H171 H(C[6a]C[6a]2) +F3K H181 H(C[6a]C[6a,6a]C[6a]) +F3K H191 H(C[6a]C[6a]N[6a]) +F3K H201 H(C[6a]C[6a]N[6a]) +F3K H241 H(C[6a]C[6a,6a]C[6a]) +F3K H111 H(C[6a]C[6a]2) +F3K H101 H(C[6a]C[6a,6a]C[6a]) +F3K H121 H(C[6a]C[6a]N[6a]) +F3K H261 H(C[6a]C[6a]N[6a]) +F3K H291 H(C[6a]C[6a]N[6a]) +F3K H021 H(C[6a]C[6a]2) +F3K H031 H(C[6a]C[6a,6a]C[6a]) +F3K H041 H(C[6a]C[6a,6a]C[6a]) +F3K H161 H(C[6a]C[6a]N[6a]) +F3K H231 H(C[6a]C[6a,6a]C[6a]) +F3K H271 H(C[6a]C[6a]N[6a]) +F3K H301 H(C[6a]C[6a]N[6a]) +F3K H331 H(C[6a]C[6a,6a]C[6a]) +F3K H341 H(C[6a]C[6a,6a]C[6a]) +F3K H371 H(C[6a]C[6a]N[6a]) +F3K H381 H(C[6a]C[6a]N[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +F3K N09 RU1 SINGLE n 2.07 0.06 2.07 0.06 +F3K N11 RU1 SINGLE n 2.07 0.06 2.07 0.06 +F3K N05 RU1 SINGLE n 2.07 0.06 2.07 0.06 +F3K RU1 N03 SINGLE n 2.07 0.06 2.07 0.06 +F3K RU1 N04 SINGLE n 2.07 0.06 2.07 0.06 +F3K RU1 N08 SINGLE n 2.07 0.06 2.07 0.06 +F3K C33 C34 DOUBLE y 1.343 0.0100 1.343 0.0100 +F3K C31 C33 SINGLE y 1.427 0.0100 1.427 0.0100 +F3K C34 C35 SINGLE y 1.427 0.0100 1.427 0.0100 +F3K C31 N10 DOUBLE y 1.370 0.0100 1.370 0.0100 +F3K C30 N10 SINGLE y 1.312 0.0100 1.312 0.0100 +F3K C31 C32 SINGLE y 1.433 0.0200 1.433 0.0200 +F3K C35 N12 SINGLE y 1.370 0.0100 1.370 0.0100 +F3K C35 C36 DOUBLE y 1.433 0.0200 1.433 0.0200 +F3K C37 N12 DOUBLE y 1.312 0.0100 1.312 0.0100 +F3K C29 C30 DOUBLE y 1.397 0.0157 1.397 0.0157 +F3K C32 C36 SINGLE y 1.446 0.0200 1.446 0.0200 +F3K C32 N09 DOUBLE y 1.357 0.0106 1.357 0.0106 +F3K C36 N11 SINGLE y 1.357 0.0106 1.357 0.0106 +F3K C37 C38 SINGLE y 1.397 0.0157 1.397 0.0157 +F3K C29 N09 SINGLE y 1.326 0.0100 1.326 0.0100 +F3K C38 N11 DOUBLE y 1.326 0.0100 1.326 0.0100 +F3K C19 C20 DOUBLE y 1.397 0.0157 1.397 0.0157 +F3K C19 N05 SINGLE y 1.326 0.0100 1.326 0.0100 +F3K C20 N06 SINGLE y 1.312 0.0100 1.312 0.0100 +F3K C11 C12 DOUBLE y 1.402 0.0103 1.402 0.0103 +F3K C12 N03 SINGLE y 1.325 0.0104 1.325 0.0104 +F3K C21 N05 DOUBLE y 1.357 0.0106 1.357 0.0106 +F3K C11 C10 SINGLE y 1.369 0.0100 1.369 0.0100 +F3K C22 N06 DOUBLE y 1.370 0.0100 1.370 0.0100 +F3K C13 N03 DOUBLE y 1.352 0.0100 1.352 0.0100 +F3K C22 C21 SINGLE y 1.433 0.0200 1.433 0.0200 +F3K C21 C28 SINGLE y 1.446 0.0200 1.446 0.0200 +F3K C10 C09 DOUBLE y 1.398 0.0100 1.398 0.0100 +F3K C22 C23 SINGLE y 1.427 0.0100 1.427 0.0100 +F3K C13 C09 SINGLE y 1.416 0.0200 1.416 0.0200 +F3K C13 C14 SINGLE y 1.452 0.0200 1.452 0.0200 +F3K C16 N04 SINGLE y 1.325 0.0104 1.325 0.0104 +F3K C14 N04 DOUBLE y 1.352 0.0100 1.352 0.0100 +F3K C17 C16 DOUBLE y 1.402 0.0103 1.402 0.0103 +F3K C07 C09 SINGLE y 1.460 0.0100 1.460 0.0100 +F3K C28 N08 DOUBLE y 1.357 0.0106 1.357 0.0106 +F3K C27 N08 SINGLE y 1.326 0.0100 1.326 0.0100 +F3K C14 C15 SINGLE y 1.416 0.0200 1.416 0.0200 +F3K C25 C28 SINGLE y 1.433 0.0200 1.433 0.0200 +F3K C24 C23 DOUBLE y 1.343 0.0100 1.343 0.0100 +F3K C17 C18 SINGLE y 1.369 0.0100 1.369 0.0100 +F3K C07 N01 SINGLE y 1.329 0.0100 1.329 0.0100 +F3K C07 C08 DOUBLE y 1.425 0.0100 1.425 0.0100 +F3K C26 C27 DOUBLE y 1.397 0.0157 1.397 0.0157 +F3K C18 C15 DOUBLE y 1.398 0.0100 1.398 0.0100 +F3K C08 C15 SINGLE y 1.460 0.0100 1.460 0.0100 +F3K C05 N01 DOUBLE y 1.355 0.0100 1.355 0.0100 +F3K C24 C25 SINGLE y 1.427 0.0100 1.427 0.0100 +F3K C25 N07 DOUBLE y 1.370 0.0100 1.370 0.0100 +F3K C08 N02 SINGLE y 1.329 0.0100 1.329 0.0100 +F3K C26 N07 SINGLE y 1.312 0.0100 1.312 0.0100 +F3K C04 C05 SINGLE y 1.417 0.0100 1.417 0.0100 +F3K C05 C06 SINGLE y 1.430 0.0103 1.430 0.0103 +F3K C06 N02 DOUBLE y 1.353 0.0100 1.353 0.0100 +F3K C01 C04 DOUBLE y 1.365 0.0100 1.365 0.0100 +F3K C03 C06 SINGLE y 1.422 0.0100 1.422 0.0100 +F3K C01 C02 SINGLE y 1.406 0.0100 1.406 0.0100 +F3K C01 BR1 SINGLE n 1.899 0.0100 1.899 0.0100 +F3K C02 C03 DOUBLE y 1.368 0.0100 1.368 0.0100 +F3K C17 H171 SINGLE n 1.085 0.0150 0.941 0.0183 +F3K C18 H181 SINGLE n 1.085 0.0150 0.943 0.0165 +F3K C19 H191 SINGLE n 1.085 0.0150 0.951 0.0200 +F3K C20 H201 SINGLE n 1.085 0.0150 0.951 0.0200 +F3K C24 H241 SINGLE n 1.085 0.0150 0.943 0.0165 +F3K C11 H111 SINGLE n 1.085 0.0150 0.941 0.0183 +F3K C10 H101 SINGLE n 1.085 0.0150 0.943 0.0165 +F3K C12 H121 SINGLE n 1.085 0.0150 0.942 0.0200 +F3K C26 H261 SINGLE n 1.085 0.0150 0.951 0.0200 +F3K C29 H291 SINGLE n 1.085 0.0150 0.951 0.0200 +F3K C02 H021 SINGLE n 1.085 0.0150 0.940 0.0115 +F3K C03 H031 SINGLE n 1.085 0.0150 0.945 0.0102 +F3K C04 H041 SINGLE n 1.085 0.0150 0.946 0.0103 +F3K C16 H161 SINGLE n 1.085 0.0150 0.942 0.0200 +F3K C23 H231 SINGLE n 1.085 0.0150 0.943 0.0165 +F3K C27 H271 SINGLE n 1.085 0.0150 0.951 0.0200 +F3K C30 H301 SINGLE n 1.085 0.0150 0.951 0.0200 +F3K C33 H331 SINGLE n 1.085 0.0150 0.943 0.0165 +F3K C34 H341 SINGLE n 1.085 0.0150 0.943 0.0165 +F3K C37 H371 SINGLE n 1.085 0.0150 0.951 0.0200 +F3K C38 H381 SINGLE n 1.085 0.0150 0.951 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +F3K RU1 N09 C32 121.1445 5.0 +F3K RU1 N09 C29 121.1445 5.0 +F3K RU1 N11 C36 121.1445 5.0 +F3K RU1 N11 C38 121.1445 5.0 +F3K RU1 N05 C19 121.1445 5.0 +F3K RU1 N05 C21 121.1445 5.0 +F3K RU1 N03 C12 121.4075 5.0 +F3K RU1 N03 C13 121.4075 5.0 +F3K RU1 N04 C16 121.4075 5.0 +F3K RU1 N04 C14 121.4075 5.0 +F3K RU1 N08 C28 121.1445 5.0 +F3K RU1 N08 C27 121.1445 5.0 +F3K N06 C22 C21 120.215 1.50 +F3K N06 C22 C23 120.160 1.50 +F3K C21 C22 C23 119.625 1.50 +F3K C16 C17 C18 118.678 1.50 +F3K C16 C17 H171 120.472 1.50 +F3K C18 C17 H171 120.850 1.50 +F3K C17 C18 C15 119.240 1.50 +F3K C17 C18 H181 120.391 1.50 +F3K C15 C18 H181 120.369 1.50 +F3K C20 C19 N05 122.153 1.50 +F3K C20 C19 H191 118.996 2.52 +F3K N05 C19 H191 118.851 3.00 +F3K C19 C20 N06 122.209 1.50 +F3K C19 C20 H201 119.032 2.52 +F3K N06 C20 H201 118.759 1.50 +F3K N05 C21 C22 120.215 1.50 +F3K N05 C21 C28 119.908 1.50 +F3K C22 C21 C28 119.877 1.50 +F3K C23 C24 C25 120.498 1.50 +F3K C23 C24 H241 119.806 1.50 +F3K C25 C24 H241 119.696 1.50 +F3K C12 C11 C10 118.678 1.50 +F3K C12 C11 H111 120.472 1.50 +F3K C10 C11 H111 120.850 1.50 +F3K C11 C10 C09 119.240 1.50 +F3K C11 C10 H101 120.391 1.50 +F3K C09 C10 H101 120.369 1.50 +F3K C11 C12 N03 124.071 1.50 +F3K C11 C12 H121 118.169 1.50 +F3K N03 C12 H121 117.760 1.50 +F3K N03 C13 C09 122.586 1.50 +F3K N03 C13 C14 117.460 1.50 +F3K C09 C13 C14 119.954 1.50 +F3K C28 C25 C24 119.625 1.50 +F3K C28 C25 N07 120.215 1.50 +F3K C24 C25 N07 120.160 1.50 +F3K C27 C26 N07 122.209 1.50 +F3K C27 C26 H261 119.032 2.52 +F3K N07 C26 H261 118.759 1.50 +F3K C21 C28 N08 119.908 1.50 +F3K C21 C28 C25 119.877 1.50 +F3K N08 C28 C25 120.215 1.50 +F3K C30 C29 N09 122.153 1.50 +F3K C30 C29 H291 118.996 2.52 +F3K N09 C29 H291 118.851 3.00 +F3K C04 C01 C02 122.280 1.50 +F3K C04 C01 BR1 119.188 1.50 +F3K C02 C01 BR1 118.532 1.50 +F3K C01 C02 C03 119.527 1.50 +F3K C01 C02 H021 120.403 1.50 +F3K C03 C02 H021 120.073 1.50 +F3K C06 C03 C02 120.204 1.50 +F3K C06 C03 H031 119.689 1.53 +F3K C02 C03 H031 120.107 2.25 +F3K C05 C04 C01 119.637 1.50 +F3K C05 C04 H041 119.963 1.50 +F3K C01 C04 H041 120.400 1.50 +F3K N01 C05 C04 119.246 1.50 +F3K N01 C05 C06 121.394 1.50 +F3K C04 C05 C06 119.361 1.50 +F3K C05 C06 N02 121.394 1.50 +F3K C05 C06 C03 118.988 1.50 +F3K N02 C06 C03 119.619 1.50 +F3K C09 C07 N01 118.567 1.50 +F3K C09 C07 C08 119.623 1.50 +F3K N01 C07 C08 121.811 1.50 +F3K C07 C08 C15 119.623 1.50 +F3K C07 C08 N02 121.811 1.50 +F3K C15 C08 N02 118.567 1.50 +F3K C10 C09 C13 118.239 1.50 +F3K C10 C09 C07 121.337 1.50 +F3K C13 C09 C07 120.424 1.50 +F3K C13 C14 N04 117.460 1.50 +F3K C13 C14 C15 119.954 1.50 +F3K N04 C14 C15 122.586 1.50 +F3K C14 C15 C18 118.239 1.50 +F3K C14 C15 C08 120.424 1.50 +F3K C18 C15 C08 121.337 1.50 +F3K N04 C16 C17 124.071 1.50 +F3K N04 C16 H161 117.760 1.50 +F3K C17 C16 H161 118.169 1.50 +F3K C22 C23 C24 120.498 1.50 +F3K C22 C23 H231 119.696 1.50 +F3K C24 C23 H231 119.806 1.50 +F3K N08 C27 C26 122.153 1.50 +F3K N08 C27 H271 118.851 3.00 +F3K C26 C27 H271 118.996 2.52 +F3K N10 C30 C29 122.209 1.50 +F3K N10 C30 H301 118.759 1.50 +F3K C29 C30 H301 119.032 2.52 +F3K C33 C31 N10 120.160 1.50 +F3K C33 C31 C32 119.625 1.50 +F3K N10 C31 C32 120.215 1.50 +F3K C31 C32 C36 119.877 1.50 +F3K C31 C32 N09 120.215 1.50 +F3K C36 C32 N09 119.908 1.50 +F3K C34 C33 C31 120.498 1.50 +F3K C34 C33 H331 119.806 1.50 +F3K C31 C33 H331 119.696 1.50 +F3K C33 C34 C35 120.498 1.50 +F3K C33 C34 H341 119.806 1.50 +F3K C35 C34 H341 119.696 1.50 +F3K C34 C35 N12 120.160 1.50 +F3K C34 C35 C36 119.625 1.50 +F3K N12 C35 C36 120.215 1.50 +F3K C35 C36 C32 119.877 1.50 +F3K C35 C36 N11 120.215 1.50 +F3K C32 C36 N11 119.908 1.50 +F3K N12 C37 C38 122.209 1.50 +F3K N12 C37 H371 118.759 1.50 +F3K C38 C37 H371 119.032 2.52 +F3K C37 C38 N11 122.153 1.50 +F3K C37 C38 H381 118.996 2.52 +F3K N11 C38 H381 118.851 3.00 +F3K C07 N01 C05 116.796 1.50 +F3K C08 N02 C06 116.796 1.50 +F3K C12 N03 C13 117.185 1.50 +F3K C16 N04 C14 117.185 1.50 +F3K C19 N05 C21 117.711 1.50 +F3K C20 N06 C22 117.496 1.50 +F3K C25 N07 C26 117.496 1.50 +F3K C28 N08 C27 117.711 1.50 +F3K C32 N09 C29 117.711 1.50 +F3K C31 N10 C30 117.496 1.50 +F3K C36 N11 C38 117.711 1.50 +F3K C35 N12 C37 117.496 1.50 +F3K N08 RU1 N05 90.0 2.69 +F3K N08 RU1 N03 90.0 2.69 +F3K N08 RU1 N04 90.0 2.69 +F3K N08 RU1 N09 180.0 3.12 +F3K N08 RU1 N11 90.0 2.69 +F3K N05 RU1 N03 180.0 3.12 +F3K N05 RU1 N04 90.0 2.69 +F3K N05 RU1 N09 90.0 2.69 +F3K N05 RU1 N11 90.0 2.69 +F3K N03 RU1 N04 90.0 2.69 +F3K N03 RU1 N09 90.0 2.69 +F3K N03 RU1 N11 90.0 2.69 +F3K N04 RU1 N09 90.0 2.69 +F3K N04 RU1 N11 180.0 3.12 +F3K N09 RU1 N11 90.0 2.69 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +F3K const_0 N06 C22 C23 C24 180.000 0.0 1 +F3K const_1 C21 C22 N06 C20 0.000 0.0 1 +F3K const_2 N05 C21 C22 N06 0.000 0.0 1 +F3K const_3 C10 C09 C13 N03 0.000 0.0 1 +F3K const_4 N03 C13 C14 N04 0.000 0.0 1 +F3K const_5 C09 C13 N03 C12 0.000 0.0 1 +F3K const_6 C24 C25 C28 C21 0.000 0.0 1 +F3K const_7 C28 C25 N07 C26 0.000 0.0 1 +F3K const_8 N07 C26 C27 N08 0.000 0.0 1 +F3K const_9 C27 C26 N07 C25 0.000 0.0 1 +F3K const_10 C21 C28 N08 C27 180.000 0.0 1 +F3K const_11 N09 C29 C30 N10 0.000 0.0 1 +F3K const_12 C30 C29 N09 C32 0.000 0.0 1 +F3K const_13 BR1 C01 C02 C03 180.000 0.0 1 +F3K const_14 BR1 C01 C04 C05 180.000 0.0 1 +F3K const_15 C01 C02 C03 C06 0.000 0.0 1 +F3K const_16 C02 C03 C06 C05 0.000 0.0 1 +F3K const_17 C01 C04 C05 N01 180.000 0.0 1 +F3K const_18 N01 C05 C06 N02 0.000 0.0 1 +F3K const_19 C04 C05 N01 C07 180.000 0.0 1 +F3K const_20 C16 C17 C18 C15 0.000 0.0 1 +F3K const_21 N04 C16 C17 C18 0.000 0.0 1 +F3K const_22 C05 C06 N02 C08 0.000 0.0 1 +F3K const_23 C09 C07 C08 C15 0.000 0.0 1 +F3K const_24 N01 C07 C09 C10 0.000 0.0 1 +F3K const_25 C09 C07 N01 C05 180.000 0.0 1 +F3K const_26 C07 C08 C15 C14 0.000 0.0 1 +F3K const_27 C07 C08 N02 C06 0.000 0.0 1 +F3K const_28 C13 C14 C15 C18 180.000 0.0 1 +F3K const_29 C13 C14 N04 C16 180.000 0.0 1 +F3K const_30 C17 C16 N04 C14 0.000 0.0 1 +F3K const_31 C26 C27 N08 C28 0.000 0.0 1 +F3K const_32 C29 C30 N10 C31 0.000 0.0 1 +F3K const_33 C14 C15 C18 C17 0.000 0.0 1 +F3K const_34 C33 C31 C32 C36 0.000 0.0 1 +F3K const_35 N10 C31 C33 C34 180.000 0.0 1 +F3K const_36 C33 C31 N10 C30 180.000 0.0 1 +F3K const_37 C31 C32 C36 C35 0.000 0.0 1 +F3K const_38 C31 C32 N09 C29 0.000 0.0 1 +F3K const_39 C31 C33 C34 C35 0.000 0.0 1 +F3K const_40 C33 C34 C35 N12 180.000 0.0 1 +F3K const_41 C34 C35 C36 C32 0.000 0.0 1 +F3K const_42 C34 C35 N12 C37 180.000 0.0 1 +F3K const_43 C35 C36 N11 C38 0.000 0.0 1 +F3K const_44 N12 C37 C38 N11 0.000 0.0 1 +F3K const_45 C38 C37 N12 C35 0.000 0.0 1 +F3K const_46 C37 C38 N11 C36 0.000 0.0 1 +F3K const_47 N05 C19 C20 N06 0.000 0.0 1 +F3K const_48 C20 C19 N05 C21 0.000 0.0 1 +F3K const_49 C19 C20 N06 C22 0.000 0.0 1 +F3K const_50 N05 C21 C28 N08 0.000 0.0 1 +F3K const_51 C22 C21 N05 C19 0.000 0.0 1 +F3K const_52 C23 C24 C25 C28 0.000 0.0 1 +F3K const_53 C22 C23 C24 C25 0.000 0.0 1 +F3K const_54 C09 C10 C11 C12 0.000 0.0 1 +F3K const_55 C10 C11 C12 N03 0.000 0.0 1 +F3K const_56 C13 C09 C10 C11 0.000 0.0 1 +F3K const_57 C11 C12 N03 C13 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +F3K plan-12 RU1 0.060 +F3K plan-12 N09 0.060 +F3K plan-12 C32 0.060 +F3K plan-12 C29 0.060 +F3K plan-13 RU1 0.060 +F3K plan-13 N11 0.060 +F3K plan-13 C36 0.060 +F3K plan-13 C38 0.060 +F3K plan-14 RU1 0.060 +F3K plan-14 N05 0.060 +F3K plan-14 C19 0.060 +F3K plan-14 C21 0.060 +F3K plan-15 RU1 0.060 +F3K plan-15 N03 0.060 +F3K plan-15 C12 0.060 +F3K plan-15 C13 0.060 +F3K plan-16 RU1 0.060 +F3K plan-16 N04 0.060 +F3K plan-16 C16 0.060 +F3K plan-16 C14 0.060 +F3K plan-17 RU1 0.060 +F3K plan-17 N08 0.060 +F3K plan-17 C28 0.060 +F3K plan-17 C27 0.060 +F3K plan-1 C21 0.020 +F3K plan-1 C22 0.020 +F3K plan-1 C23 0.020 +F3K plan-1 C24 0.020 +F3K plan-1 C25 0.020 +F3K plan-1 C28 0.020 +F3K plan-1 H231 0.020 +F3K plan-1 H241 0.020 +F3K plan-1 N05 0.020 +F3K plan-1 N06 0.020 +F3K plan-1 N07 0.020 +F3K plan-1 N08 0.020 +F3K plan-2 C19 0.020 +F3K plan-2 C20 0.020 +F3K plan-2 C21 0.020 +F3K plan-2 C22 0.020 +F3K plan-2 C23 0.020 +F3K plan-2 C28 0.020 +F3K plan-2 H191 0.020 +F3K plan-2 H201 0.020 +F3K plan-2 N05 0.020 +F3K plan-2 N06 0.020 +F3K plan-3 C07 0.020 +F3K plan-3 C08 0.020 +F3K plan-3 C09 0.020 +F3K plan-3 C10 0.020 +F3K plan-3 C13 0.020 +F3K plan-3 C14 0.020 +F3K plan-3 C15 0.020 +F3K plan-3 C18 0.020 +F3K plan-3 N01 0.020 +F3K plan-3 N02 0.020 +F3K plan-3 N03 0.020 +F3K plan-3 N04 0.020 +F3K plan-4 C07 0.020 +F3K plan-4 C09 0.020 +F3K plan-4 C10 0.020 +F3K plan-4 C11 0.020 +F3K plan-4 C12 0.020 +F3K plan-4 C13 0.020 +F3K plan-4 C14 0.020 +F3K plan-4 H101 0.020 +F3K plan-4 H111 0.020 +F3K plan-4 H121 0.020 +F3K plan-4 N03 0.020 +F3K plan-5 C21 0.020 +F3K plan-5 C24 0.020 +F3K plan-5 C25 0.020 +F3K plan-5 C26 0.020 +F3K plan-5 C27 0.020 +F3K plan-5 C28 0.020 +F3K plan-5 H261 0.020 +F3K plan-5 H271 0.020 +F3K plan-5 N07 0.020 +F3K plan-5 N08 0.020 +F3K plan-6 C29 0.020 +F3K plan-6 C30 0.020 +F3K plan-6 C31 0.020 +F3K plan-6 C32 0.020 +F3K plan-6 C33 0.020 +F3K plan-6 C36 0.020 +F3K plan-6 H291 0.020 +F3K plan-6 H301 0.020 +F3K plan-6 N09 0.020 +F3K plan-6 N10 0.020 +F3K plan-7 BR1 0.020 +F3K plan-7 C01 0.020 +F3K plan-7 C02 0.020 +F3K plan-7 C03 0.020 +F3K plan-7 C04 0.020 +F3K plan-7 C05 0.020 +F3K plan-7 C06 0.020 +F3K plan-7 H021 0.020 +F3K plan-7 H031 0.020 +F3K plan-7 H041 0.020 +F3K plan-7 N01 0.020 +F3K plan-7 N02 0.020 +F3K plan-8 C03 0.020 +F3K plan-8 C04 0.020 +F3K plan-8 C05 0.020 +F3K plan-8 C06 0.020 +F3K plan-8 C07 0.020 +F3K plan-8 C08 0.020 +F3K plan-8 C09 0.020 +F3K plan-8 C15 0.020 +F3K plan-8 N01 0.020 +F3K plan-8 N02 0.020 +F3K plan-9 C08 0.020 +F3K plan-9 C13 0.020 +F3K plan-9 C14 0.020 +F3K plan-9 C15 0.020 +F3K plan-9 C16 0.020 +F3K plan-9 C17 0.020 +F3K plan-9 C18 0.020 +F3K plan-9 H161 0.020 +F3K plan-9 H171 0.020 +F3K plan-9 H181 0.020 +F3K plan-9 N04 0.020 +F3K plan-10 C31 0.020 +F3K plan-10 C32 0.020 +F3K plan-10 C33 0.020 +F3K plan-10 C34 0.020 +F3K plan-10 C35 0.020 +F3K plan-10 C36 0.020 +F3K plan-10 H331 0.020 +F3K plan-10 H341 0.020 +F3K plan-10 N09 0.020 +F3K plan-10 N10 0.020 +F3K plan-10 N11 0.020 +F3K plan-10 N12 0.020 +F3K plan-11 C32 0.020 +F3K plan-11 C34 0.020 +F3K plan-11 C35 0.020 +F3K plan-11 C36 0.020 +F3K plan-11 C37 0.020 +F3K plan-11 C38 0.020 +F3K plan-11 H371 0.020 +F3K plan-11 H381 0.020 +F3K plan-11 N11 0.020 +F3K plan-11 N12 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +F3K ring-1 C22 YES +F3K ring-1 C21 YES +F3K ring-1 C24 YES +F3K ring-1 C25 YES +F3K ring-1 C28 YES +F3K ring-1 C23 YES +F3K ring-2 C22 YES +F3K ring-2 C19 YES +F3K ring-2 C20 YES +F3K ring-2 C21 YES +F3K ring-2 N05 YES +F3K ring-2 N06 YES +F3K ring-3 C13 YES +F3K ring-3 C07 YES +F3K ring-3 C08 YES +F3K ring-3 C09 YES +F3K ring-3 C14 YES +F3K ring-3 C15 YES +F3K ring-4 C11 YES +F3K ring-4 C10 YES +F3K ring-4 C12 YES +F3K ring-4 C13 YES +F3K ring-4 C09 YES +F3K ring-4 N03 YES +F3K ring-5 C25 YES +F3K ring-5 C26 YES +F3K ring-5 C28 YES +F3K ring-5 C27 YES +F3K ring-5 N07 YES +F3K ring-5 N08 YES +F3K ring-6 C29 YES +F3K ring-6 C30 YES +F3K ring-6 C31 YES +F3K ring-6 C32 YES +F3K ring-6 N09 YES +F3K ring-6 N10 YES +F3K ring-7 C01 YES +F3K ring-7 C02 YES +F3K ring-7 C03 YES +F3K ring-7 C04 YES +F3K ring-7 C05 YES +F3K ring-7 C06 YES +F3K ring-8 C05 YES +F3K ring-8 C06 YES +F3K ring-8 C07 YES +F3K ring-8 C08 YES +F3K ring-8 N01 YES +F3K ring-8 N02 YES +F3K ring-9 C17 YES +F3K ring-9 C18 YES +F3K ring-9 C14 YES +F3K ring-9 C15 YES +F3K ring-9 C16 YES +F3K ring-9 N04 YES +F3K ring-10 C31 YES +F3K ring-10 C32 YES +F3K ring-10 C33 YES +F3K ring-10 C34 YES +F3K ring-10 C35 YES +F3K ring-10 C36 YES +F3K ring-11 C35 YES +F3K ring-11 C36 YES +F3K ring-11 C37 YES +F3K ring-11 C38 YES +F3K ring-11 N11 YES +F3K ring-11 N12 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +F3K acedrg 311 'dictionary generator' +F3K 'acedrg_database' 12 'data source' +F3K rdkit 2019.09.1 'Chemoinformatics tool' +F3K servalcat 0.4.93 'optimization tool' +F3K metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/F3S.cif b/f/F3S.cif index 8713002ff..9f871558e 100644 --- a/f/F3S.cif +++ b/f/F3S.cif @@ -7,25 +7,26 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -F3S F3S 'FE3-S4 CLUSTER ' NON-POLYMER 7 7 . +F3S F3S "FE3-S4 CLUSTER" NON-POLYMER 4 0 . data_comp_F3S loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -F3S S3 S ST 0.000 -1.136 -0.000 0.456 -F3S FE1 FE FE 0.000 -2.422 -1.763 0.452 -F3S FE4 FE FE 0.000 -2.721 1.300 -0.292 -F3S S2 S S2 0.000 -3.482 -0.616 -1.140 -F3S S4 S S2 0.000 -2.363 2.349 1.644 -F3S FE3 FE FE 0.000 -1.583 0.463 2.541 -F3S S1 S S2 0.000 -1.966 -1.732 2.635 +F3S FE1 FE1 FE FE 0.00 9.852 0.133 2.556 +F3S FE3 FE3 FE FE 0.00 8.248 0.413 4.424 +F3S FE4 FE4 FE FE 0.00 7.605 -0.899 2.422 +F3S S1 S1 S S -2.00 9.560 2.104 3.664 +F3S S2 S2 S S -2.00 8.600 0.135 0.663 +F3S S3 S3 S S -2.00 9.199 -1.591 3.898 +F3S S4 S4 S S -2.00 6.188 0.555 3.458 loop_ _chem_comp_bond.comp_id @@ -36,15 +37,26 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -F3S FE1 S1 single 2.260 0.030 2.260 0.030 -F3S FE1 S2 single 2.260 0.030 2.260 0.030 -F3S FE1 S3 single 2.260 0.030 2.260 0.030 -F3S S1 FE3 single 2.260 0.030 2.260 0.030 -F3S FE3 S3 single 2.260 0.030 2.260 0.030 -F3S FE3 S4 single 2.260 0.030 2.260 0.030 -F3S S2 FE4 single 2.260 0.030 2.260 0.030 -F3S FE4 S3 single 2.260 0.030 2.260 0.030 -F3S S4 FE4 single 2.260 0.030 2.260 0.030 +F3S FE1 S1 SING 2.28 0.04 2.28 0.04 +F3S FE1 S2 SING 2.27 0.04 2.27 0.04 +F3S FE1 S3 SING 2.28 0.04 2.28 0.04 +F3S FE3 S1 SING 2.27 0.04 2.27 0.04 +F3S FE3 S3 SING 2.28 0.04 2.28 0.04 +F3S FE3 S4 SING 2.28 0.04 2.28 0.04 +F3S FE4 S2 SING 2.27 0.04 2.27 0.04 +F3S FE4 S3 SING 2.28 0.04 2.28 0.04 +F3S FE4 S4 SING 2.28 0.04 2.28 0.04 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +F3S acedrg 311 'dictionary generator' +F3S 'acedrg_database' 12 'data source' +F3S rdkit 2019.09.1 'Chemoinformatics tool' +F3S metalCoord 0.1.63 'metal coordination analysis' +F3S servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -53,35 +65,12 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -F3S FE1 S3 FE4 75.00 6.000 -F3S FE1 S3 FE3 75.00 6.000 -F3S FE4 S3 FE3 75.00 6.000 -F3S FE3 S1 FE1 75.000 6.000 -F3S FE4 S2 FE1 75.00 6.000 -F3S FE4 S4 FE3 75.00 6.000 -F3S S3 FE1 S1 112.000 6.000 -F3S S3 FE1 S2 112.000 6.000 -F3S S1 FE1 S2 112.000 6.000 -F3S S3 FE4 S2 112.003 6.000 -F3S S3 FE4 S4 112.004 6.000 -F3S S2 FE4 S4 112.005 6.000 -F3S S4 FE3 S1 112.005 6.000 -F3S S4 FE3 S3 112.005 6.000 -F3S S1 FE3 S3 112.003 6.000 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -F3S chir_02 FE1 S3 . S1 cross5 . . S2 . . -F3S chir_03 FE3 S3 . S4 cross5 . . S1 . . -F3S chir_04 FE4 S3 . S2 cross5 . . S4 . . +F3S S3 FE1 S2 109.5 7.61 +F3S S3 FE1 S1 109.5 7.61 +F3S S2 FE1 S1 109.5 7.61 +F3S S3 FE3 S1 109.5 7.61 +F3S S3 FE3 S4 109.5 7.61 +F3S S1 FE3 S4 109.5 7.61 +F3S S3 FE4 S2 109.5 7.61 +F3S S3 FE4 S4 109.5 7.61 +F3S S2 FE4 S4 109.5 7.61 diff --git a/f/F43.cif b/f/F43.cif index 925cf4bfc..0cf373e07 100644 --- a/f/F43.cif +++ b/f/F43.cif @@ -7,124 +7,127 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -F43 F43 'FACTOR 430 ' NON-POLYMER 106 62 . +F43 F43 "FACTOR 430" NON-POLYMER 107 61 . data_comp_F43 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -F43 OCD O OC -0.500 6.664 -2.310 -3.847 -F43 CAD C C 0.000 5.537 -2.193 -3.318 -F43 OBD O OC -0.500 4.606 -1.642 -3.947 -F43 C9D C CH2 0.000 5.301 -2.713 -1.924 -F43 H9D1 H H 0.000 5.975 -2.208 -1.229 -F43 H9D2 H H 0.000 5.494 -3.788 -1.900 -F43 C3D C CR5 0.000 3.869 -2.447 -1.523 -F43 C4D C CR5 0.000 3.434 -1.345 -0.891 -F43 CHA C CH2 0.000 3.904 -0.179 -0.068 -F43 HHA2 H H 0.000 4.477 0.360 -0.825 -F43 HHA1 H H 0.000 4.590 -0.696 0.607 -F43 ND N NR5 0.000 2.103 -1.482 -1.127 -F43 NI NI NI 0.000 0.734 0.052 -0.893 -F43 C2D C CR5 0.000 2.799 -3.343 -1.753 -F43 C1D C CR5 0.000 1.685 -2.710 -1.331 -F43 C5D C CH2 0.000 2.679 -4.754 -2.241 -F43 H5D1 H H 0.000 3.147 -5.422 -1.515 -F43 H5D2 H H 0.000 3.193 -4.844 -3.201 -F43 C6D C CH2 0.000 1.209 -5.133 -2.411 -F43 H6D1 H H 0.000 1.184 -6.225 -2.395 -F43 H6D2 H H 0.000 0.929 -4.779 -3.405 -F43 C7D C C 0.000 0.241 -4.592 -1.392 -F43 O8D O O 0.000 -0.608 -5.328 -0.931 -F43 CHD C C 0.000 0.307 -3.221 -1.006 -F43 C4C C C 0.000 -0.727 -2.544 -0.364 -F43 NC N N 0.000 -0.892 -1.177 -0.371 -F43 C3C C CH1 0.000 -1.996 -2.962 0.331 -F43 H3C H H 0.000 -2.649 -3.518 -0.356 -F43 C8C C CH2 0.000 -1.678 -3.802 1.571 -F43 H8C1 H H 0.000 -1.079 -3.211 2.267 -F43 H8C2 H H 0.000 -1.118 -4.691 1.274 -F43 C9C C CH2 0.000 -2.983 -4.223 2.250 -F43 H9C1 H H 0.000 -3.625 -4.726 1.524 -F43 H9C2 H H 0.000 -3.495 -3.338 2.634 -F43 CAC C C 0.000 -2.677 -5.162 3.388 -F43 OCC O OC -0.500 -3.607 -5.630 4.081 -F43 OBC O OC -0.500 -1.492 -5.475 3.639 -F43 C2C C CH1 0.000 -2.673 -1.616 0.771 -F43 H2C H H 0.000 -2.394 -1.364 1.804 -F43 C5C C CH2 0.000 -4.192 -1.724 0.637 -F43 H5C1 H H 0.000 -4.553 -2.551 1.252 -F43 H5C2 H H 0.000 -4.452 -1.908 -0.407 -F43 C6C C C 0.000 -4.830 -0.438 1.096 -F43 O8C O OC -0.500 -4.114 0.504 1.503 -F43 O7C O OC -0.500 -6.075 -0.313 1.069 -F43 C1C C C 0.000 -2.139 -0.606 -0.172 -F43 CHC C C1 0.000 -2.196 0.519 -0.837 -F43 HHC H H 0.000 -2.880 1.211 -0.375 -F43 C4B C CH1 0.000 -1.577 1.108 -2.056 -F43 H4B H H 0.000 -1.790 0.438 -2.900 -F43 C3B C CH1 0.000 -2.206 2.490 -2.374 -F43 H3B H H 0.000 -1.915 2.809 -3.385 -F43 CAB C CH2 0.000 -3.724 2.525 -2.238 -F43 HAB1 H H 0.000 -4.068 3.561 -2.270 -F43 HAB2 H H 0.000 -4.014 2.076 -1.286 -F43 CBB C CH2 0.000 -4.358 1.739 -3.388 -F43 HBB1 H H 0.000 -4.013 0.703 -3.354 -F43 HBB2 H H 0.000 -4.066 2.188 -4.340 -F43 CCB C C 0.000 -5.858 1.775 -3.253 -F43 OEB O OC -0.500 -6.386 2.388 -2.299 -F43 ODB O OC -0.500 -6.575 1.190 -4.094 -F43 NB N NT 0.000 -0.097 1.482 -2.116 -F43 C1B C CT 0.000 -0.036 2.766 -1.296 -F43 N5B N NH1 0.000 0.733 3.610 -2.267 -F43 HN5 H H 0.000 1.661 3.379 -2.593 -F43 C6B C C 0.000 0.070 4.692 -2.655 -F43 O7B O O 0.000 0.488 5.512 -3.447 -F43 C8B C CH2 0.000 -1.266 4.764 -1.977 -F43 H8B1 H H 0.000 -2.065 4.952 -2.697 -F43 H8B2 H H 0.000 -1.279 5.542 -1.210 -F43 C2B C CT 0.000 -1.481 3.372 -1.311 -F43 C9B C CH3 0.000 -2.220 3.476 0.026 -F43 H9B3 H H 0.000 -2.211 2.534 0.511 -F43 H9B2 H H 0.000 -1.741 4.193 0.641 -F43 H9B1 H H 0.000 -3.222 3.773 -0.145 -F43 CHB C CH2 0.000 0.578 3.026 0.030 -F43 HHB1 H H 0.000 -0.339 3.469 0.424 -F43 HHB2 H H 0.000 1.221 3.815 -0.366 -F43 C4A C CH1 0.000 1.270 2.325 1.089 -F43 H4A H H 0.000 0.382 1.807 1.477 -F43 NA N N 0.000 1.864 1.163 0.488 -F43 C3A C CH1 0.000 2.009 2.341 2.378 -F43 H3A H H 0.000 2.237 3.371 2.687 -F43 CAA C CH2 0.000 1.229 1.604 3.469 -F43 HAA1 H H 0.000 1.872 1.456 4.339 -F43 HAA2 H H 0.000 0.903 0.633 3.090 -F43 CBA C CH2 0.000 0.007 2.434 3.870 -F43 HBA1 H H 0.000 -0.674 2.512 3.020 -F43 HBA2 H H 0.000 0.329 3.433 4.171 -F43 CCA C C 0.000 -0.698 1.764 5.021 -F43 OEA O OC -0.500 -0.253 0.693 5.491 -F43 ODA O OC -0.500 -1.729 2.279 5.507 -F43 C2A C CT 0.000 3.331 1.556 2.008 -F43 C1A C C 0.000 3.066 0.792 0.714 -F43 C9A C CH3 0.000 3.662 0.569 3.134 -F43 H9A3 H H 0.000 2.896 -0.161 3.203 -F43 H9A2 H H 0.000 4.585 0.091 2.927 -F43 H9A1 H H 0.000 3.734 1.091 4.054 -F43 C5A C CH2 0.000 4.494 2.532 1.826 -F43 H5A1 H H 0.000 4.284 3.195 0.984 -F43 H5A2 H H 0.000 5.410 1.972 1.627 -F43 C6A C C 0.000 4.665 3.349 3.081 -F43 O7A O O 0.000 3.946 3.150 4.037 -F43 N8A N NH2 0.000 5.617 4.302 3.140 -F43 HN82 H H 0.000 5.736 4.854 3.981 -F43 HN81 H H 0.000 6.220 4.473 2.344 +F43 NI NI NI NI 1.00 30.540 31.537 -6.515 +F43 NA NA N NRD5 1 31.732 32.561 -7.996 +F43 CHA CHA C CH2 0 31.598 30.669 -9.422 +F43 C1A C1A C CR5 0 32.205 31.989 -9.036 +F43 C2A C2A C CT 0 33.354 32.758 -9.735 +F43 C3A C3A C CH1 0 33.634 33.826 -8.548 +F43 C4A C4A C CH1 0 32.195 33.959 -7.974 +F43 C5A C5A C CH2 0 32.812 33.369 -11.077 +F43 C6A C6A C C 0 33.668 34.391 -11.809 +F43 O7A O7A O O 0 34.497 34.004 -12.642 +F43 N8A N8A N NH2 0 33.495 35.687 -11.552 +F43 C9A C9A C CH3 0 34.527 31.802 -10.070 +F43 CAA CAA C CH2 0 34.809 33.656 -7.564 +F43 CBA CBA C CH2 0 36.082 34.437 -7.896 +F43 CCA CCA C C 0 37.171 34.278 -6.851 +F43 ODA ODA O OC -1 37.137 35.022 -5.848 +F43 OEA OEA O O 0 38.047 33.409 -7.045 +F43 NB NB N NRD5 1 30.114 33.414 -5.558 +F43 CHB CHB C CH2 0 31.862 34.648 -6.615 +F43 C1B C1B C CT 0 30.409 34.764 -6.086 +F43 C2B C2B C CT 0 30.027 35.754 -4.917 +F43 C3B C3B C CH1 0 30.161 34.804 -3.668 +F43 C4B C4B C CR5 0 29.778 33.471 -4.305 +F43 N5B N5B N NH1 0 29.448 35.108 -7.149 +F43 C6B C6B C CR5 0 28.489 35.951 -6.761 +F43 O7B O7B O O 0 27.652 36.455 -7.517 +F43 C8B C8B C CH2 0 28.569 36.120 -5.275 +F43 C9B C9B C CH3 0 30.837 37.074 -4.811 +F43 CAB CAB C CH2 0 31.465 34.585 -2.828 +F43 CBB CBB C CH2 0 31.290 34.483 -1.309 +F43 CCB CCB C C 0 32.502 33.927 -0.584 +F43 ODB ODB O O 0 33.322 34.737 -0.104 +F43 OEB OEB O OC -1 32.619 32.686 -0.504 +F43 NC NC N NRD5 -1 29.506 30.502 -5.063 +F43 CHC CHC C C1 0 29.206 32.437 -3.582 +F43 C1C C1C C CR5 0 29.015 31.114 -3.948 +F43 C2C C2C C CH1 0 28.149 30.170 -3.134 +F43 C3C C3C C CH1 0 28.729 28.808 -3.589 +F43 C4C C4C C CR5 0 29.278 29.153 -4.959 +F43 C5C C5C C CH2 0 26.647 30.398 -3.379 +F43 C6C C6C C C 0 25.746 29.693 -2.379 +F43 O7C O7C O O 0 25.416 30.337 -1.361 +F43 O8C O8C O OC -1 25.402 28.524 -2.651 +F43 C8C C8C C CH2 0 29.793 28.156 -2.676 +F43 C9C C9C C CH2 0 29.257 27.165 -1.640 +F43 CAC CAC C C 0 30.301 26.702 -0.640 +F43 OBC OBC O OC -1 31.091 25.801 -0.989 +F43 OCC OCC O O 0 30.317 27.245 0.486 +F43 ND ND N NRD5 1 30.962 29.614 -7.330 +F43 CHD CHD C CR6 0 29.634 28.123 -6.003 +F43 C5D C5D C CH2 0 30.318 26.180 -8.175 +F43 C6D C6D C CH2 0 29.618 25.646 -6.926 +F43 C7D C7D C CR6 0 29.030 26.713 -6.041 +F43 O8D O8D O O 0 28.067 26.404 -5.347 +F43 C9D C9D C CH2 0 33.219 27.567 -9.575 +F43 CAD CAD C C 0 33.085 26.339 -10.458 +F43 OBD OBD O O 0 32.877 26.536 -11.674 +F43 OCD OCD O OC -1 33.194 25.225 -9.904 +F43 C1D C1D C CR56 0 30.550 28.438 -7.018 +F43 C2D C2D C CH1 0 31.258 27.334 -7.816 +F43 C3D C3D C CH1 0 31.887 28.095 -9.009 +F43 C4D C4D C CH1 0 31.922 29.528 -8.456 +F43 HHA1 HHA1 H H 0 31.903 30.425 -10.322 +F43 HHA2 HHA2 H H 0 30.624 30.771 -9.472 +F43 H3A H3A H H 0 33.782 34.702 -8.987 +F43 H4A H4A H H 0 31.664 34.492 -8.615 +F43 H5A1 H5A1 H H 0 31.955 33.785 -10.895 +F43 H5A2 H5A2 H H 0 32.635 32.640 -11.692 +F43 H8A1 H8A1 H H 0 33.987 36.292 -11.976 +F43 H8A2 H8A2 H H 0 32.891 35.955 -10.956 +F43 H9A1 H9A1 H H 0 34.283 31.218 -10.816 +F43 H9A2 H9A2 H H 0 34.732 31.248 -9.295 +F43 H9A3 H9A3 H H 0 35.315 32.325 -10.314 +F43 HAA1 HAA1 H H 0 35.036 32.705 -7.498 +F43 HAA2 HAA2 H H 0 34.523 33.935 -6.670 +F43 HBA1 HBA1 H H 0 35.863 35.391 -7.978 +F43 HBA2 HBA2 H H 0 36.429 34.136 -8.763 +F43 HHB1 HHB1 H H 0 32.225 35.554 -6.663 +F43 HHB2 HHB2 H H 0 32.375 34.194 -5.913 +F43 H3B H3B H H 0 29.446 35.062 -3.031 +F43 H5B H5B H H 0 29.464 34.773 -7.942 +F43 H8B1 H8B1 H H 0 28.358 37.044 -5.021 +F43 H8B2 H8B2 H H 0 27.930 35.524 -4.830 +F43 H9B1 H9B1 H H 0 30.524 37.597 -4.054 +F43 H9B2 H9B2 H H 0 30.737 37.596 -5.625 +F43 H9B3 H9B3 H H 0 31.779 36.889 -4.691 +F43 HAB1 HAB1 H H 0 32.092 35.318 -3.011 +F43 HAB2 HAB2 H H 0 31.904 33.756 -3.142 +F43 HBB1 HBB1 H H 0 30.518 33.909 -1.110 +F43 HBB2 HBB2 H H 0 31.094 35.376 -0.952 +F43 HHC HHC H H 0 28.903 32.668 -2.714 +F43 H2C H2C H H 0 28.306 30.311 -2.166 +F43 H3C H3C H H 0 27.968 28.179 -3.694 +F43 H5C1 H5C1 H H 0 26.419 30.089 -4.282 +F43 H5C2 H5C2 H H 0 26.463 31.360 -3.341 +F43 H8C1 H8C1 H H 0 30.285 28.867 -2.201 +F43 H8C2 H8C2 H H 0 30.445 27.683 -3.244 +F43 H9C1 H9C1 H H 0 28.900 26.380 -2.107 +F43 H9C2 H9C2 H H 0 28.515 27.581 -1.149 +F43 H5D1 H5D1 H H 0 29.653 26.485 -8.813 +F43 H5D2 H5D2 H H 0 30.824 25.467 -8.595 +F43 H6D1 H6D1 H H 0 30.271 25.114 -6.398 +F43 H6D2 H6D2 H H 0 28.892 25.029 -7.210 +F43 H9D1 H9D1 H H 0 33.642 28.275 -10.097 +F43 H9D2 H9D2 H H 0 33.814 27.354 -8.832 +F43 H2D H2D H H 0 31.991 26.983 -7.245 +F43 H3D H3D H H 0 31.241 28.075 -9.762 +F43 H4D H4D H H 0 32.830 29.679 -8.089 loop_ _chem_comp_tree.comp_id @@ -132,247 +135,362 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -F43 OCD n/a CAD START -F43 CAD OCD C9D . -F43 OBD CAD . . -F43 C9D CAD C3D . -F43 H9D1 C9D . . -F43 H9D2 C9D . . -F43 C3D C9D C2D . -F43 C4D C3D ND . -F43 CHA C4D HHA1 . -F43 HHA2 CHA . . -F43 HHA1 CHA . . -F43 ND C4D NI . -F43 NI ND . . -F43 C2D C3D C5D . -F43 C1D C2D . . -F43 C5D C2D C6D . -F43 H5D1 C5D . . -F43 H5D2 C5D . . -F43 C6D C5D C7D . -F43 H6D1 C6D . . -F43 H6D2 C6D . . -F43 C7D C6D CHD . -F43 O8D C7D . . -F43 CHD C7D C4C . -F43 C4C CHD C3C . -F43 NC C4C . . -F43 C3C C4C C2C . -F43 H3C C3C . . -F43 C8C C3C C9C . -F43 H8C1 C8C . . -F43 H8C2 C8C . . -F43 C9C C8C CAC . -F43 H9C1 C9C . . -F43 H9C2 C9C . . -F43 CAC C9C OBC . -F43 OCC CAC . . -F43 OBC CAC . . -F43 C2C C3C C1C . -F43 H2C C2C . . -F43 C5C C2C C6C . -F43 H5C1 C5C . . -F43 H5C2 C5C . . -F43 C6C C5C O7C . -F43 O8C C6C . . -F43 O7C C6C . . -F43 C1C C2C CHC . -F43 CHC C1C C4B . -F43 HHC CHC . . -F43 C4B CHC NB . -F43 H4B C4B . . -F43 C3B C4B CAB . -F43 H3B C3B . . -F43 CAB C3B CBB . -F43 HAB1 CAB . . -F43 HAB2 CAB . . -F43 CBB CAB CCB . -F43 HBB1 CBB . . -F43 HBB2 CBB . . -F43 CCB CBB ODB . -F43 OEB CCB . . -F43 ODB CCB . . -F43 NB C4B C1B . -F43 C1B NB CHB . -F43 N5B C1B C6B . -F43 HN5 N5B . . -F43 C6B N5B C8B . -F43 O7B C6B . . -F43 C8B C6B C2B . -F43 H8B1 C8B . . -F43 H8B2 C8B . . -F43 C2B C8B C9B . -F43 C9B C2B H9B1 . -F43 H9B3 C9B . . -F43 H9B2 C9B . . -F43 H9B1 C9B . . -F43 CHB C1B C4A . -F43 HHB1 CHB . . -F43 HHB2 CHB . . -F43 C4A CHB C3A . -F43 H4A C4A . . -F43 NA C4A . . -F43 C3A C4A C2A . -F43 H3A C3A . . -F43 CAA C3A CBA . -F43 HAA1 CAA . . -F43 HAA2 CAA . . -F43 CBA CAA CCA . -F43 HBA1 CBA . . -F43 HBA2 CBA . . -F43 CCA CBA ODA . -F43 OEA CCA . . -F43 ODA CCA . . -F43 C2A C3A C5A . -F43 C1A C2A . . -F43 C9A C2A H9A1 . -F43 H9A3 C9A . . -F43 H9A2 C9A . . -F43 H9A1 C9A . . -F43 C5A C2A C6A . -F43 H5A1 C5A . . -F43 H5A2 C5A . . -F43 C6A C5A N8A . -F43 O7A C6A . . -F43 N8A C6A HN81 . -F43 HN82 N8A . . -F43 HN81 N8A . END -F43 NI NA . ADD -F43 NI NB . ADD -F43 NI NC . ADD -F43 NA C1A . ADD -F43 CHA C1A . ADD -F43 C1B C2B . ADD -F43 C2B C3B . ADD -F43 NC C1C . ADD -F43 ND C1D . ADD -F43 CHD C1D . ADD +F43 OCD n/a CAD START +F43 CAD OCD C9D . +F43 OBD CAD . . +F43 C9D CAD C3D . +F43 H9D1 C9D . . +F43 H9D2 C9D . . +F43 C3D C9D C2D . +F43 C4D C3D ND . +F43 CHA C4D HHA1 . +F43 HHA2 CHA . . +F43 HHA1 CHA . . +F43 ND C4D NI . +F43 NI ND . . +F43 C2D C3D C5D . +F43 C1D C2D . . +F43 C5D C2D C6D . +F43 H5D1 C5D . . +F43 H5D2 C5D . . +F43 C6D C5D C7D . +F43 H6D1 C6D . . +F43 H6D2 C6D . . +F43 C7D C6D CHD . +F43 O8D C7D . . +F43 CHD C7D C4C . +F43 C4C CHD C3C . +F43 NC C4C . . +F43 C3C C4C C2C . +F43 H3C C3C . . +F43 C8C C3C C9C . +F43 H8C1 C8C . . +F43 H8C2 C8C . . +F43 C9C C8C CAC . +F43 H9C1 C9C . . +F43 H9C2 C9C . . +F43 CAC C9C OBC . +F43 OCC CAC . . +F43 OBC CAC . . +F43 C2C C3C C1C . +F43 H2C C2C . . +F43 C5C C2C C6C . +F43 H5C1 C5C . . +F43 H5C2 C5C . . +F43 C6C C5C O7C . +F43 O8C C6C . . +F43 O7C C6C . . +F43 C1C C2C CHC . +F43 CHC C1C C4B . +F43 HHC CHC . . +F43 C4B CHC NB . +F43 H4B C4B . . +F43 C3B C4B CAB . +F43 H3B C3B . . +F43 CAB C3B CBB . +F43 HAB1 CAB . . +F43 HAB2 CAB . . +F43 CBB CAB CCB . +F43 HBB1 CBB . . +F43 HBB2 CBB . . +F43 CCB CBB ODB . +F43 OEB CCB . . +F43 ODB CCB . . +F43 NB C4B C1B . +F43 C1B NB CHB . +F43 N5B C1B C6B . +F43 HN5 N5B . . +F43 C6B N5B C8B . +F43 O7B C6B . . +F43 C8B C6B C2B . +F43 H8B1 C8B . . +F43 H8B2 C8B . . +F43 C2B C8B C9B . +F43 C9B C2B H9B1 . +F43 H9B3 C9B . . +F43 H9B2 C9B . . +F43 H9B1 C9B . . +F43 CHB C1B C4A . +F43 HHB1 CHB . . +F43 HHB2 CHB . . +F43 C4A CHB C3A . +F43 H4A C4A . . +F43 NA C4A . . +F43 C3A C4A C2A . +F43 H3A C3A . . +F43 CAA C3A CBA . +F43 HAA1 CAA . . +F43 HAA2 CAA . . +F43 CBA CAA CCA . +F43 HBA1 CBA . . +F43 HBA2 CBA . . +F43 CCA CBA ODA . +F43 OEA CCA . . +F43 ODA CCA . . +F43 C2A C3A C5A . +F43 C1A C2A . . +F43 C9A C2A H9A1 . +F43 H9A3 C9A . . +F43 H9A2 C9A . . +F43 H9A1 C9A . . +F43 C5A C2A C6A . +F43 H5A1 C5A . . +F43 H5A2 C5A . . +F43 C6A C5A N8A . +F43 O7A C6A . . +F43 N8A C6A HN81 . +F43 HN82 N8A . . +F43 HN81 N8A . END +F43 NI NA . ADD +F43 NI NB . ADD +F43 NI NC . ADD +F43 NA C1A . ADD +F43 CHA C1A . ADD +F43 C1B C2B . ADD +F43 C2B C3B . ADD +F43 NC C1C . ADD +F43 ND C1D . ADD +F43 CHD C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +F43 NA N[5](C[5]C[5]CH)(C[5]C[5]C){1|H<1>,3|C<4>} +F43 CHA C(C[5]C[5]N[5]H)(C[5]C[5]N[5])(H)2 +F43 C1A C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]HH){2|C<4>,2|H<1>} +F43 C2A C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<4>,1|H<1>} +F43 C3A C[5](C[5]C[5]CC)(C[5]N[5]CH)(CCHH)(H){1|C<4>} +F43 C4A C[5](C[5]C[5]CH)(CC[5,5]HH)(N[5]C[5])(H){3|C<4>} +F43 C5A C(C[5]C[5]2C)(CNO)(H)2 +F43 C6A C(CC[5]HH)(NHH)(O) +F43 O7A O(CCN) +F43 N8A N(CCO)(H)2 +F43 C9A C(C[5]C[5]2C)(H)3 +F43 CAA C(C[5]C[5]2H)(CCHH)(H)2 +F43 CBA C(CC[5]HH)(COO)(H)2 +F43 CCA C(CCHH)(O)2 +F43 ODA O(CCO) +F43 OEA O(CCO) +F43 NB N[5](C[5,5]C[5,5]N[5]C)(C[5]C[5]C){1|C<3>,2|H<1>,3|C<4>} +F43 CHB C(C[5,5]C[5,5]N[5]2)(C[5]C[5]N[5]H)(H)2 +F43 C1B C[5,5](C[5,5]C[5]2C)(N[5]C[5]H)(N[5]C[5])(CC[5]HH){1|C<3>,1|C<4>,1|O<1>,3|H<1>} +F43 C2B C[5,5](C[5,5]N[5]2C)(C[5]C[5]CH)(C[5]C[5]HH)(CH3){1|C<3>,1|H<1>,1|O<1>} +F43 C3B C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]C)(CCHH)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>} +F43 C4B C[5](C[5]C[5,5]CH)(N[5]C[5,5])(CC[5]H){1|N<3>,3|C<4>} +F43 N5B N[5](C[5,5]C[5,5]N[5]C)(C[5]C[5]O)(H){1|C<3>,2|C<4>,2|H<1>} +F43 C6B C[5](C[5]C[5,5]HH)(N[5]C[5,5]H)(O){1|N<2>,3|C<4>} +F43 O7B O(C[5]C[5]N[5]) +F43 C8B C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]O)(H)2{1|C<3>,1|N<2>,2|C<4>,2|H<1>} +F43 C9B C(C[5,5]C[5,5]C[5]2)(H)3 +F43 CAB C(C[5]C[5,5]C[5]H)(CCHH)(H)2 +F43 CBB C(CC[5]HH)(COO)(H)2 +F43 CCB C(CCHH)(O)2 +F43 ODB O(CCO) +F43 OEB O(CCO) +F43 NC N[5](C[5]C[5]C[6])(C[5]C[5]C){2|C<3>,2|C<4>,2|H<1>} +F43 CHC C(C[5]C[5]N[5])2(H) +F43 C1C C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>,1|H<1>} +F43 C2C C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(H){1|C<3>} +F43 C3C C[5](C[5]C[6]N[5])(C[5]C[5]CH)(CCHH)(H){3|C<3>} +F43 C4C C[5](C[6]C[5,6]C[6])(C[5]C[5]CH)(N[5]C[5]){1|C<3>,1|H<1>,1|N<2>,1|O<1>,3|C<4>} +F43 C5C C(C[5]C[5]2H)(COO)(H)2 +F43 C6C C(CC[5]HH)(O)2 +F43 O7C O(CCO) +F43 O8C O(CCO) +F43 C8C C(C[5]C[5]2H)(CCHH)(H)2 +F43 C9C C(CC[5]HH)(COO)(H)2 +F43 CAC C(CCHH)(O)2 +F43 OBC O(CCO) +F43 OCC O(CCO) +F43 ND N[5](C[5,6]C[5,6]C[6])(C[5]C[5]CH){2|C<3>,2|C<4>,2|H<1>} +F43 CHD C[6](C[5,6]C[5,6]N[5])(C[5]C[5]N[5])(C[6]C[6]O){1|C<3>,4|H<1>,5|C<4>} +F43 C5D C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(H)2{1|C<3>,1|H<1>,1|N<2>,1|O<1>,2|C<4>} +F43 C6D C[6](C[6]C[5,6]HH)(C[6]C[6]O)(H)2{1|C<4>,1|H<1>,2|C<3>} +F43 C7D C[6](C[6]C[5,6]C[5])(C[6]C[6]HH)(O){2|C<4>,2|H<1>,2|N<2>} +F43 O8D O(C[6]C[6]2) +F43 C9D C(C[5]C[5,6]C[5]H)(COO)(H)2 +F43 CAD C(CC[5]HH)(O)2 +F43 OBD O(CCO) +F43 OCD O(CCO) +F43 C1D C[5,6](C[5,6]C[5]C[6]H)(C[6]C[5]C[6])(N[5]C[5]){1|N<2>,1|O<1>,4|C<4>,4|H<1>} +F43 C2D C[5,6](C[5,6]C[6]N[5])(C[5]C[5]CH)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,3|H<1>} +F43 C3D C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]CH)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>} +F43 C4D C[5](C[5]C[5,6]CH)(N[5]C[5,6])(CC[5]HH)(H){1|C<3>,1|C<4>,1|H<1>} +F43 HHA1 H(CC[5]2H) +F43 HHA2 H(CC[5]2H) +F43 H3A H(C[5]C[5]2C) +F43 H4A H(C[5]C[5]N[5]C) +F43 H5A1 H(CC[5]CH) +F43 H5A2 H(CC[5]CH) +F43 H8A1 H(NCH) +F43 H8A2 H(NCH) +F43 H9A1 H(CC[5]HH) +F43 H9A2 H(CC[5]HH) +F43 H9A3 H(CC[5]HH) +F43 HAA1 H(CC[5]CH) +F43 HAA2 H(CC[5]CH) +F43 HBA1 H(CCCH) +F43 HBA2 H(CCCH) +F43 HHB1 H(CC[5,5]C[5]H) +F43 HHB2 H(CC[5,5]C[5]H) +F43 H3B H(C[5]C[5,5]C[5]C) +F43 H5B H(N[5]C[5,5]C[5]) +F43 H8B1 H(C[5]C[5,5]C[5]H) +F43 H8B2 H(C[5]C[5,5]C[5]H) +F43 H9B1 H(CC[5,5]HH) +F43 H9B2 H(CC[5,5]HH) +F43 H9B3 H(CC[5,5]HH) +F43 HAB1 H(CC[5]CH) +F43 HAB2 H(CC[5]CH) +F43 HBB1 H(CCCH) +F43 HBB2 H(CCCH) +F43 HHC H(CC[5]2) +F43 H2C H(C[5]C[5]2C) +F43 H3C H(C[5]C[5]2C) +F43 H5C1 H(CC[5]CH) +F43 H5C2 H(CC[5]CH) +F43 H8C1 H(CC[5]CH) +F43 H8C2 H(CC[5]CH) +F43 H9C1 H(CCCH) +F43 H9C2 H(CCCH) +F43 H5D1 H(C[6]C[5,6]C[6]H) +F43 H5D2 H(C[6]C[5,6]C[6]H) +F43 H6D1 H(C[6]C[6]2H) +F43 H6D2 H(C[6]C[6]2H) +F43 H9D1 H(CC[5]CH) +F43 H9D2 H(CC[5]CH) +F43 H2D H(C[5,6]C[5,6]C[5]C[6]) +F43 H3D H(C[5]C[5,6]C[5]C) +F43 H4D H(C[5]C[5]N[5]C) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -F43 NI NA single 2.020 0.020 2.020 0.020 -F43 NI NB single 2.110 0.020 2.110 0.020 -F43 NI NC single 2.020 0.020 2.020 0.020 -F43 NI ND single 2.100 0.020 2.100 0.020 -F43 NA C1A double 1.260 0.020 1.260 0.020 -F43 NA C4A single 1.455 0.020 1.455 0.020 -F43 CHA C1A single 1.510 0.020 1.510 0.020 -F43 CHA C4D single 1.510 0.020 1.510 0.020 -F43 HHA1 CHA single 1.089 0.010 0.989 0.005 -F43 HHA2 CHA single 1.089 0.010 0.989 0.005 -F43 C1A C2A single 1.507 0.020 1.507 0.020 -F43 C2A C3A single 1.524 0.020 1.524 0.020 -F43 C5A C2A single 1.524 0.020 1.524 0.020 -F43 C9A C2A single 1.524 0.020 1.524 0.020 -F43 C3A C4A single 1.524 0.020 1.524 0.020 -F43 CAA C3A single 1.524 0.020 1.524 0.020 -F43 H3A C3A single 1.089 0.010 0.989 0.005 -F43 C4A CHB single 1.524 0.020 1.524 0.020 -F43 H4A C4A single 1.089 0.010 0.989 0.005 -F43 C6A C5A single 1.510 0.020 1.510 0.020 -F43 H5A1 C5A single 1.089 0.010 0.989 0.005 -F43 H5A2 C5A single 1.089 0.010 0.989 0.005 -F43 O7A C6A double 1.220 0.020 1.220 0.020 -F43 N8A C6A single 1.332 0.020 1.332 0.020 -F43 HN81 N8A single 1.016 0.010 0.899 0.007 -F43 HN82 N8A single 1.016 0.010 0.899 0.007 -F43 H9A1 C9A single 1.089 0.010 0.989 0.005 -F43 H9A2 C9A single 1.089 0.010 0.989 0.005 -F43 H9A3 C9A single 1.089 0.010 0.989 0.005 -F43 CBA CAA single 1.524 0.020 1.524 0.020 -F43 HAA1 CAA single 1.089 0.010 0.989 0.005 -F43 HAA2 CAA single 1.089 0.010 0.989 0.005 -F43 CCA CBA single 1.510 0.020 1.510 0.020 -F43 HBA1 CBA single 1.089 0.010 0.989 0.005 -F43 HBA2 CBA single 1.089 0.010 0.989 0.005 -F43 ODA CCA deloc 1.250 0.020 1.250 0.020 -F43 OEA CCA deloc 1.250 0.020 1.250 0.020 -F43 C1B NB single 1.472 0.020 1.472 0.020 -F43 NB C4B single 1.469 0.020 1.469 0.020 -F43 CHB C1B single 1.524 0.020 1.524 0.020 -F43 HHB1 CHB single 1.089 0.010 0.989 0.005 -F43 HHB2 CHB single 1.089 0.010 0.989 0.005 -F43 C1B C2B single 1.524 0.020 1.524 0.020 -F43 N5B C1B single 1.450 0.020 1.450 0.020 -F43 C2B C3B single 1.524 0.020 1.524 0.020 -F43 C2B C8B single 1.524 0.020 1.524 0.020 -F43 C9B C2B single 1.524 0.020 1.524 0.020 -F43 C3B C4B single 1.524 0.020 1.524 0.020 -F43 CAB C3B single 1.524 0.020 1.524 0.020 -F43 H3B C3B single 1.089 0.010 0.989 0.005 -F43 C4B CHC single 1.510 0.020 1.510 0.020 -F43 H4B C4B single 1.089 0.010 0.989 0.005 -F43 C6B N5B single 1.330 0.020 1.330 0.020 -F43 HN5 N5B single 1.016 0.010 0.899 0.007 -F43 O7B C6B double 1.220 0.020 1.220 0.020 -F43 C8B C6B single 1.510 0.020 1.510 0.020 -F43 H8B1 C8B single 1.089 0.010 0.989 0.005 -F43 H8B2 C8B single 1.089 0.010 0.989 0.005 -F43 H9B1 C9B single 1.089 0.010 0.989 0.005 -F43 H9B2 C9B single 1.089 0.010 0.989 0.005 -F43 H9B3 C9B single 1.089 0.010 0.989 0.005 -F43 CBB CAB single 1.524 0.020 1.524 0.020 -F43 HAB1 CAB single 1.089 0.010 0.989 0.005 -F43 HAB2 CAB single 1.089 0.010 0.989 0.005 -F43 CCB CBB single 1.510 0.020 1.510 0.020 -F43 HBB1 CBB single 1.089 0.010 0.989 0.005 -F43 HBB2 CBB single 1.089 0.010 0.989 0.005 -F43 ODB CCB deloc 1.250 0.020 1.250 0.020 -F43 OEB CCB deloc 1.250 0.020 1.250 0.020 -F43 NC C1C single 1.330 0.020 1.330 0.020 -F43 NC C4C single 1.330 0.020 1.330 0.020 -F43 CHC C1C double 1.340 0.020 1.340 0.020 -F43 HHC CHC single 1.082 0.013 0.975 0.010 -F43 C1C C2C single 1.500 0.020 1.500 0.020 -F43 C2C C3C single 1.524 0.020 1.524 0.020 -F43 C5C C2C single 1.524 0.020 1.524 0.020 -F43 H2C C2C single 1.089 0.010 0.989 0.005 -F43 C3C C4C single 1.500 0.020 1.500 0.020 -F43 C8C C3C single 1.524 0.020 1.524 0.020 -F43 H3C C3C single 1.089 0.010 0.989 0.005 -F43 C4C CHD double 1.330 0.020 1.330 0.020 -F43 C6C C5C single 1.510 0.020 1.510 0.020 -F43 H5C1 C5C single 1.089 0.010 0.989 0.005 -F43 H5C2 C5C single 1.089 0.010 0.989 0.005 -F43 O7C C6C deloc 1.250 0.020 1.250 0.020 -F43 O8C C6C deloc 1.250 0.020 1.250 0.020 -F43 C9C C8C single 1.524 0.020 1.524 0.020 -F43 H8C1 C8C single 1.089 0.010 0.989 0.005 -F43 H8C2 C8C single 1.089 0.010 0.989 0.005 -F43 CAC C9C single 1.510 0.020 1.510 0.020 -F43 H9C1 C9C single 1.089 0.010 0.989 0.005 -F43 H9C2 C9C single 1.089 0.010 0.989 0.005 -F43 OBC CAC deloc 1.250 0.020 1.250 0.020 -F43 OCC CAC deloc 1.250 0.020 1.250 0.020 -F43 ND C1D single 1.337 0.020 1.337 0.020 -F43 ND C4D single 1.337 0.020 1.337 0.020 -F43 CHD C1D single 1.490 0.020 1.490 0.020 -F43 CHD C7D single 1.460 0.020 1.460 0.020 -F43 C1D C2D double 1.490 0.020 1.490 0.020 -F43 C2D C3D single 1.490 0.020 1.490 0.020 -F43 C5D C2D single 1.510 0.020 1.510 0.020 -F43 C4D C3D double 1.490 0.020 1.490 0.020 -F43 C3D C9D single 1.510 0.020 1.510 0.020 -F43 C6D C5D single 1.524 0.020 1.524 0.020 -F43 H5D1 C5D single 1.089 0.010 0.989 0.005 -F43 H5D2 C5D single 1.089 0.010 0.989 0.005 -F43 C7D C6D single 1.510 0.020 1.510 0.020 -F43 H6D1 C6D single 1.089 0.010 0.989 0.005 -F43 H6D2 C6D single 1.089 0.010 0.989 0.005 -F43 O8D C7D double 1.220 0.020 1.220 0.020 -F43 C9D CAD single 1.510 0.020 1.510 0.020 -F43 H9D1 C9D single 1.089 0.010 0.989 0.005 -F43 H9D2 C9D single 1.089 0.010 0.989 0.005 -F43 OBD CAD deloc 1.250 0.020 1.250 0.020 -F43 CAD OCD deloc 1.250 0.020 1.250 0.020 +F43 NI NA SINGLE n 2.1 0.06 2.1 0.06 +F43 NI NB SINGLE n 2.1 0.06 2.1 0.06 +F43 NI NC SINGLE n 2.1 0.06 2.1 0.06 +F43 NI ND SINGLE n 2.1 0.06 2.1 0.06 +F43 NA C1A DOUBLE n 1.271 0.0134 1.271 0.0134 +F43 NA C4A SINGLE n 1.473 0.0164 1.473 0.0164 +F43 CHA C1A SINGLE n 1.490 0.0157 1.490 0.0157 +F43 CHA C4D SINGLE n 1.516 0.0172 1.516 0.0172 +F43 C1A C2A SINGLE n 1.521 0.0180 1.521 0.0180 +F43 C2A C3A SINGLE n 1.556 0.0187 1.556 0.0187 +F43 C2A C5A SINGLE n 1.547 0.0134 1.547 0.0134 +F43 C2A C9A SINGLE n 1.538 0.0100 1.538 0.0100 +F43 C3A C4A SINGLE n 1.533 0.0142 1.533 0.0142 +F43 C3A CAA SINGLE n 1.525 0.0100 1.525 0.0100 +F43 C4A CHB SINGLE n 1.535 0.0179 1.535 0.0179 +F43 C5A C6A SINGLE n 1.516 0.0100 1.516 0.0100 +F43 C6A O7A DOUBLE n 1.236 0.0100 1.236 0.0100 +F43 C6A N8A SINGLE n 1.329 0.0100 1.329 0.0100 +F43 CAA CBA SINGLE n 1.521 0.0187 1.521 0.0187 +F43 CBA CCA SINGLE n 1.518 0.0135 1.518 0.0135 +F43 CCA ODA SINGLE n 1.249 0.0161 1.249 0.0161 +F43 CCA OEA DOUBLE n 1.249 0.0161 1.249 0.0161 +F43 NB C1B SINGLE n 1.473 0.0121 1.473 0.0121 +F43 NB C4B DOUBLE n 1.294 0.0168 1.294 0.0168 +F43 CHB C1B SINGLE n 1.535 0.0107 1.535 0.0107 +F43 C1B C2B SINGLE n 1.568 0.0100 1.568 0.0100 +F43 C1B N5B SINGLE n 1.458 0.0167 1.458 0.0167 +F43 C2B C3B SINGLE n 1.562 0.0104 1.562 0.0104 +F43 C2B C8B SINGLE n 1.536 0.0100 1.536 0.0100 +F43 C2B C9B SINGLE n 1.531 0.0129 1.531 0.0129 +F43 C3B C4B SINGLE n 1.518 0.0114 1.518 0.0114 +F43 C3B CAB SINGLE n 1.533 0.0158 1.533 0.0158 +F43 C4B CHC SINGLE n 1.369 0.0200 1.369 0.0200 +F43 N5B C6B SINGLE n 1.335 0.0103 1.335 0.0103 +F43 C6B O7B DOUBLE n 1.236 0.0100 1.236 0.0100 +F43 C6B C8B SINGLE n 1.503 0.0135 1.503 0.0135 +F43 CAB CBB SINGLE n 1.529 0.0107 1.529 0.0107 +F43 CBB CCB SINGLE n 1.518 0.0135 1.518 0.0135 +F43 CCB ODB DOUBLE n 1.249 0.0161 1.249 0.0161 +F43 CCB OEB SINGLE n 1.249 0.0161 1.249 0.0161 +F43 NC C1C SINGLE n 1.355 0.0191 1.355 0.0191 +F43 NC C4C SINGLE n 1.366 0.0100 1.366 0.0100 +F43 CHC C1C DOUBLE n 1.369 0.0200 1.369 0.0200 +F43 C1C C2C SINGLE n 1.518 0.0114 1.518 0.0114 +F43 C2C C3C SINGLE n 1.541 0.0154 1.541 0.0154 +F43 C2C C5C SINGLE n 1.524 0.0163 1.524 0.0163 +F43 C3C C4C SINGLE n 1.508 0.0102 1.508 0.0102 +F43 C3C C8C SINGLE n 1.529 0.0151 1.529 0.0151 +F43 C4C CHD DOUBLE n 1.459 0.0200 1.459 0.0200 +F43 C5C C6C SINGLE n 1.518 0.0135 1.518 0.0135 +F43 C6C O7C DOUBLE n 1.249 0.0161 1.249 0.0161 +F43 C6C O8C SINGLE n 1.249 0.0161 1.249 0.0161 +F43 C8C C9C SINGLE n 1.526 0.0118 1.526 0.0118 +F43 C9C CAC SINGLE n 1.518 0.0135 1.518 0.0135 +F43 CAC OBC SINGLE n 1.249 0.0161 1.249 0.0161 +F43 CAC OCC DOUBLE n 1.249 0.0161 1.249 0.0161 +F43 ND C1D DOUBLE n 1.278 0.0103 1.278 0.0103 +F43 ND C4D SINGLE n 1.479 0.0100 1.479 0.0100 +F43 CHD C7D SINGLE n 1.477 0.0200 1.477 0.0200 +F43 CHD C1D SINGLE n 1.348 0.0200 1.348 0.0200 +F43 C5D C6D SINGLE n 1.529 0.0100 1.529 0.0100 +F43 C5D C2D SINGLE n 1.520 0.0155 1.520 0.0155 +F43 C6D C7D SINGLE n 1.503 0.0100 1.503 0.0100 +F43 C7D O8D DOUBLE n 1.227 0.0111 1.227 0.0111 +F43 C9D CAD SINGLE n 1.518 0.0135 1.518 0.0135 +F43 C9D C3D SINGLE n 1.525 0.0150 1.525 0.0150 +F43 CAD OBD DOUBLE n 1.249 0.0161 1.249 0.0161 +F43 CAD OCD SINGLE n 1.249 0.0161 1.249 0.0161 +F43 C1D C2D SINGLE n 1.506 0.0200 1.506 0.0200 +F43 C2D C3D SINGLE n 1.544 0.0168 1.544 0.0168 +F43 C3D C4D SINGLE n 1.532 0.0123 1.532 0.0123 +F43 CHA HHA1 SINGLE n 1.092 0.0100 0.980 0.0183 +F43 CHA HHA2 SINGLE n 1.092 0.0100 0.980 0.0183 +F43 C3A H3A SINGLE n 1.092 0.0100 0.991 0.0126 +F43 C4A H4A SINGLE n 1.092 0.0100 0.988 0.0162 +F43 C5A H5A1 SINGLE n 1.092 0.0100 0.970 0.0132 +F43 C5A H5A2 SINGLE n 1.092 0.0100 0.970 0.0132 +F43 N8A H8A1 SINGLE n 1.013 0.0120 0.887 0.0200 +F43 N8A H8A2 SINGLE n 1.013 0.0120 0.887 0.0200 +F43 C9A H9A1 SINGLE n 1.092 0.0100 0.976 0.0200 +F43 C9A H9A2 SINGLE n 1.092 0.0100 0.976 0.0200 +F43 C9A H9A3 SINGLE n 1.092 0.0100 0.976 0.0200 +F43 CAA HAA1 SINGLE n 1.092 0.0100 0.982 0.0146 +F43 CAA HAA2 SINGLE n 1.092 0.0100 0.982 0.0146 +F43 CBA HBA1 SINGLE n 1.092 0.0100 0.981 0.0172 +F43 CBA HBA2 SINGLE n 1.092 0.0100 0.981 0.0172 +F43 CHB HHB1 SINGLE n 1.092 0.0100 0.981 0.0162 +F43 CHB HHB2 SINGLE n 1.092 0.0100 0.981 0.0162 +F43 C3B H3B SINGLE n 1.092 0.0100 0.989 0.0172 +F43 N5B H5B SINGLE n 1.013 0.0120 0.862 0.0100 +F43 C8B H8B1 SINGLE n 1.092 0.0100 0.980 0.0142 +F43 C8B H8B2 SINGLE n 1.092 0.0100 0.980 0.0142 +F43 C9B H9B1 SINGLE n 1.092 0.0100 0.970 0.0200 +F43 C9B H9B2 SINGLE n 1.092 0.0100 0.970 0.0200 +F43 C9B H9B3 SINGLE n 1.092 0.0100 0.970 0.0200 +F43 CAB HAB1 SINGLE n 1.092 0.0100 0.988 0.0200 +F43 CAB HAB2 SINGLE n 1.092 0.0100 0.988 0.0200 +F43 CBB HBB1 SINGLE n 1.092 0.0100 0.981 0.0172 +F43 CBB HBB2 SINGLE n 1.092 0.0100 0.981 0.0172 +F43 CHC HHC SINGLE n 1.085 0.0150 0.943 0.0200 +F43 C2C H2C SINGLE n 1.092 0.0100 0.991 0.0125 +F43 C3C H3C SINGLE n 1.092 0.0100 0.994 0.0124 +F43 C5C H5C1 SINGLE n 1.092 0.0100 0.981 0.0114 +F43 C5C H5C2 SINGLE n 1.092 0.0100 0.981 0.0114 +F43 C8C H8C1 SINGLE n 1.092 0.0100 0.985 0.0191 +F43 C8C H8C2 SINGLE n 1.092 0.0100 0.985 0.0191 +F43 C9C H9C1 SINGLE n 1.092 0.0100 0.981 0.0172 +F43 C9C H9C2 SINGLE n 1.092 0.0100 0.981 0.0172 +F43 C5D H5D1 SINGLE n 1.092 0.0100 0.970 0.0100 +F43 C5D H5D2 SINGLE n 1.092 0.0100 0.970 0.0100 +F43 C6D H6D1 SINGLE n 1.092 0.0100 0.994 0.0136 +F43 C6D H6D2 SINGLE n 1.092 0.0100 0.994 0.0136 +F43 C9D H9D1 SINGLE n 1.092 0.0100 0.975 0.0153 +F43 C9D H9D2 SINGLE n 1.092 0.0100 0.975 0.0153 +F43 C2D H2D SINGLE n 1.092 0.0100 0.990 0.0186 +F43 C3D H3D SINGLE n 1.092 0.0100 0.990 0.0164 +F43 C4D H4D SINGLE n 1.092 0.0100 0.988 0.0192 loop_ _chem_comp_angle.comp_id @@ -381,231 +499,237 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -F43 OCD CAD OBD 123.000 3.000 -F43 OCD CAD C9D 118.500 3.000 -F43 OBD CAD C9D 118.500 3.000 -F43 CAD C9D H9D1 109.470 3.000 -F43 CAD C9D H9D2 109.470 3.000 -F43 CAD C9D C3D 109.500 3.000 -F43 H9D1 C9D H9D2 107.900 3.000 -F43 H9D1 C9D C3D 109.470 3.000 -F43 H9D2 C9D C3D 109.470 3.000 -F43 C9D C3D C4D 126.000 3.000 -F43 C9D C3D C2D 126.000 3.000 -F43 C4D C3D C2D 108.000 3.000 -F43 C3D C4D CHA 126.000 3.000 -F43 C3D C4D ND 108.000 3.000 -F43 CHA C4D ND 126.000 3.000 -F43 C4D CHA HHA2 109.470 3.000 -F43 C4D CHA HHA1 109.470 3.000 -F43 C4D CHA C1A 109.500 3.000 -F43 HHA2 CHA HHA1 107.900 3.000 -F43 HHA2 CHA C1A 109.470 3.000 -F43 HHA1 CHA C1A 109.470 3.000 -F43 C4D ND NI 108.000 3.000 -F43 C4D ND C1D 108.000 3.000 -F43 NI ND C1D 108.000 3.000 -F43 ND NI NA 90.000 3.000 -F43 ND NI NB 90.000 3.000 -F43 ND NI NC 90.000 3.000 -F43 NA NI NB 90.000 3.000 -F43 NA NI NC 90.000 3.000 -F43 NB NI NC 90.000 3.000 -F43 C3D C2D C1D 108.000 3.000 -F43 C3D C2D C5D 126.000 3.000 -F43 C1D C2D C5D 126.000 3.000 -F43 C2D C1D ND 108.000 3.000 -F43 C2D C1D CHD 117.000 3.000 -F43 ND C1D CHD 126.000 3.000 -F43 C2D C5D H5D1 109.470 3.000 -F43 C2D C5D H5D2 109.470 3.000 -F43 C2D C5D C6D 109.470 3.000 -F43 H5D1 C5D H5D2 107.900 3.000 -F43 H5D1 C5D C6D 109.470 3.000 -F43 H5D2 C5D C6D 109.470 3.000 -F43 C5D C6D H6D1 109.470 3.000 -F43 C5D C6D H6D2 109.470 3.000 -F43 C5D C6D C7D 109.470 3.000 -F43 H6D1 C6D H6D2 107.900 3.000 -F43 H6D1 C6D C7D 109.470 3.000 -F43 H6D2 C6D C7D 109.470 3.000 -F43 C6D C7D O8D 120.500 3.000 -F43 C6D C7D CHD 120.000 3.000 -F43 O8D C7D CHD 120.500 3.000 -F43 C7D CHD C4C 120.000 3.000 -F43 C7D CHD C1D 120.000 3.000 -F43 C4C CHD C1D 120.000 3.000 -F43 CHD C4C NC 116.500 3.000 -F43 CHD C4C C3C 120.000 3.000 -F43 NC C4C C3C 116.500 3.000 -F43 C4C NC NI 120.000 3.000 -F43 C4C NC C1C 120.000 3.000 -F43 NI NC C1C 120.000 3.000 -F43 C4C C3C H3C 108.810 3.000 -F43 C4C C3C C8C 109.470 3.000 -F43 C4C C3C C2C 109.470 3.000 -F43 H3C C3C C8C 108.340 3.000 -F43 H3C C3C C2C 108.340 3.000 -F43 C8C C3C C2C 111.000 3.000 -F43 C3C C8C H8C1 109.470 3.000 -F43 C3C C8C H8C2 109.470 3.000 -F43 C3C C8C C9C 111.000 3.000 -F43 H8C1 C8C H8C2 107.900 3.000 -F43 H8C1 C8C C9C 109.470 3.000 -F43 H8C2 C8C C9C 109.470 3.000 -F43 C8C C9C H9C1 109.470 3.000 -F43 C8C C9C H9C2 109.470 3.000 -F43 C8C C9C CAC 109.470 3.000 -F43 H9C1 C9C H9C2 107.900 3.000 -F43 H9C1 C9C CAC 109.470 3.000 -F43 H9C2 C9C CAC 109.470 3.000 -F43 C9C CAC OCC 118.500 3.000 -F43 C9C CAC OBC 118.500 3.000 -F43 OCC CAC OBC 123.000 3.000 -F43 C3C C2C H2C 108.340 3.000 -F43 C3C C2C C5C 111.000 3.000 -F43 C3C C2C C1C 109.470 3.000 -F43 H2C C2C C5C 108.340 3.000 -F43 H2C C2C C1C 108.810 3.000 -F43 C5C C2C C1C 109.470 3.000 -F43 C2C C5C H5C1 109.470 3.000 -F43 C2C C5C H5C2 109.470 3.000 -F43 C2C C5C C6C 109.470 3.000 -F43 H5C1 C5C H5C2 107.900 3.000 -F43 H5C1 C5C C6C 109.470 3.000 -F43 H5C2 C5C C6C 109.470 3.000 -F43 C5C C6C O8C 118.500 3.000 -F43 C5C C6C O7C 118.500 3.000 -F43 O8C C6C O7C 123.000 3.000 -F43 C2C C1C CHC 120.000 3.000 -F43 C2C C1C NC 116.500 3.000 -F43 CHC C1C NC 116.500 3.000 -F43 C1C CHC HHC 120.000 3.000 -F43 C1C CHC C4B 120.500 3.000 -F43 HHC CHC C4B 120.000 3.000 -F43 CHC C4B H4B 108.810 3.000 -F43 CHC C4B C3B 109.470 3.000 -F43 CHC C4B NB 109.500 3.000 -F43 H4B C4B C3B 108.340 3.000 -F43 H4B C4B NB 109.500 3.000 -F43 C3B C4B NB 109.500 3.000 -F43 C4B C3B H3B 108.340 3.000 -F43 C4B C3B CAB 111.000 3.000 -F43 C4B C3B C2B 111.000 3.000 -F43 H3B C3B CAB 108.340 3.000 -F43 H3B C3B C2B 108.340 3.000 -F43 CAB C3B C2B 111.000 3.000 -F43 C3B CAB HAB1 109.470 3.000 -F43 C3B CAB HAB2 109.470 3.000 -F43 C3B CAB CBB 111.000 3.000 -F43 HAB1 CAB HAB2 107.900 3.000 -F43 HAB1 CAB CBB 109.470 3.000 -F43 HAB2 CAB CBB 109.470 3.000 -F43 CAB CBB HBB1 109.470 3.000 -F43 CAB CBB HBB2 109.470 3.000 -F43 CAB CBB CCB 109.470 3.000 -F43 HBB1 CBB HBB2 107.900 3.000 -F43 HBB1 CBB CCB 109.470 3.000 -F43 HBB2 CBB CCB 109.470 3.000 -F43 CBB CCB OEB 118.500 3.000 -F43 CBB CCB ODB 118.500 3.000 -F43 OEB CCB ODB 123.000 3.000 -F43 C4B NB C1B 109.500 3.000 -F43 C4B NB NI 109.500 3.000 -F43 C1B NB NI 109.500 3.000 -F43 NB C1B N5B 109.500 3.000 -F43 NB C1B CHB 109.500 3.000 -F43 NB C1B C2B 109.500 3.000 -F43 N5B C1B CHB 110.000 3.000 -F43 N5B C1B C2B 110.000 3.000 -F43 CHB C1B C2B 111.000 3.000 -F43 C1B N5B HN5 118.500 3.000 -F43 C1B N5B C6B 121.500 3.000 -F43 HN5 N5B C6B 120.000 3.000 -F43 N5B C6B O7B 123.000 3.000 -F43 N5B C6B C8B 116.500 3.000 -F43 O7B C6B C8B 120.500 3.000 -F43 C6B C8B H8B1 109.470 3.000 -F43 C6B C8B H8B2 109.470 3.000 -F43 C6B C8B C2B 109.470 3.000 -F43 H8B1 C8B H8B2 107.900 3.000 -F43 H8B1 C8B C2B 109.470 3.000 -F43 H8B2 C8B C2B 109.470 3.000 -F43 C8B C2B C9B 111.000 3.000 -F43 C8B C2B C1B 111.000 3.000 -F43 C8B C2B C3B 111.000 3.000 -F43 C1B C2B C3B 111.000 3.000 -F43 C9B C2B C1B 111.000 3.000 -F43 C9B C2B C3B 111.000 3.000 -F43 C2B C9B H9B3 109.470 3.000 -F43 C2B C9B H9B2 109.470 3.000 -F43 C2B C9B H9B1 109.470 3.000 -F43 H9B3 C9B H9B2 109.470 3.000 -F43 H9B3 C9B H9B1 109.470 3.000 -F43 H9B2 C9B H9B1 109.470 3.000 -F43 C1B CHB HHB1 109.470 3.000 -F43 C1B CHB HHB2 109.470 3.000 -F43 C1B CHB C4A 111.000 3.000 -F43 HHB1 CHB HHB2 107.900 3.000 -F43 HHB1 CHB C4A 109.470 3.000 -F43 HHB2 CHB C4A 109.470 3.000 -F43 CHB C4A H4A 108.340 3.000 -F43 CHB C4A NA 105.000 3.000 -F43 CHB C4A C3A 111.000 3.000 -F43 H4A C4A NA 109.470 3.000 -F43 H4A C4A C3A 108.340 3.000 -F43 NA C4A C3A 105.000 3.000 -F43 C4A NA NI 120.000 3.000 -F43 C4A NA C1A 121.000 3.000 -F43 NI NA C1A 120.000 3.000 -F43 C4A C3A H3A 108.340 3.000 -F43 C4A C3A CAA 111.000 3.000 -F43 C4A C3A C2A 111.000 3.000 -F43 H3A C3A CAA 108.340 3.000 -F43 H3A C3A C2A 108.340 3.000 -F43 CAA C3A C2A 111.000 3.000 -F43 C3A CAA HAA1 109.470 3.000 -F43 C3A CAA HAA2 109.470 3.000 -F43 C3A CAA CBA 111.000 3.000 -F43 HAA1 CAA HAA2 107.900 3.000 -F43 HAA1 CAA CBA 109.470 3.000 -F43 HAA2 CAA CBA 109.470 3.000 -F43 CAA CBA HBA1 109.470 3.000 -F43 CAA CBA HBA2 109.470 3.000 -F43 CAA CBA CCA 109.470 3.000 -F43 HBA1 CBA HBA2 107.900 3.000 -F43 HBA1 CBA CCA 109.470 3.000 -F43 HBA2 CBA CCA 109.470 3.000 -F43 CBA CCA OEA 118.500 3.000 -F43 CBA CCA ODA 118.500 3.000 -F43 OEA CCA ODA 123.000 3.000 -F43 C3A C2A C1A 109.470 3.000 -F43 C3A C2A C9A 111.000 3.000 -F43 C3A C2A C5A 111.000 3.000 -F43 C1A C2A C9A 109.470 3.000 -F43 C1A C2A C5A 109.470 3.000 -F43 C9A C2A C5A 111.000 3.000 -F43 C2A C1A NA 116.500 3.000 -F43 C2A C1A CHA 120.000 3.000 -F43 NA C1A CHA 116.500 3.000 -F43 C2A C9A H9A3 109.470 3.000 -F43 C2A C9A H9A2 109.470 3.000 -F43 C2A C9A H9A1 109.470 3.000 -F43 H9A3 C9A H9A2 109.470 3.000 -F43 H9A3 C9A H9A1 109.470 3.000 -F43 H9A2 C9A H9A1 109.470 3.000 -F43 C2A C5A H5A1 109.470 3.000 -F43 C2A C5A H5A2 109.470 3.000 -F43 C2A C5A C6A 109.470 3.000 -F43 H5A1 C5A H5A2 107.900 3.000 -F43 H5A1 C5A C6A 109.470 3.000 -F43 H5A2 C5A C6A 109.470 3.000 -F43 C5A C6A O7A 120.500 3.000 -F43 C5A C6A N8A 116.500 3.000 -F43 O7A C6A N8A 123.000 3.000 -F43 C6A N8A HN82 120.000 3.000 -F43 C6A N8A HN81 120.000 3.000 -F43 HN82 N8A HN81 120.000 3.000 +F43 NI NA C1A 125.9360 5.0 +F43 NI NA C4A 125.9360 5.0 +F43 NI NB C1B 126.0560 5.0 +F43 NI NB C4B 126.0560 5.0 +F43 NI NC C1C 125.8525 5.0 +F43 NI NC C4C 125.8525 5.0 +F43 NI ND C1D 126.1775 5.0 +F43 NI ND C4D 126.1775 5.0 +F43 C1A NA C4A 108.128 3.00 +F43 C1A CHA C4D 112.855 3.00 +F43 C1A CHA HHA1 109.451 1.50 +F43 C1A CHA HHA2 109.451 1.50 +F43 C4D CHA HHA1 109.047 1.50 +F43 C4D CHA HHA2 109.047 1.50 +F43 HHA1 CHA HHA2 107.466 1.50 +F43 NA C1A CHA 123.357 3.00 +F43 NA C1A C2A 114.010 2.95 +F43 CHA C1A C2A 122.633 3.00 +F43 C1A C2A C3A 103.889 3.00 +F43 C1A C2A C5A 111.549 3.00 +F43 C1A C2A C9A 111.549 3.00 +F43 C3A C2A C5A 111.777 3.00 +F43 C3A C2A C9A 112.967 3.00 +F43 C5A C2A C9A 110.778 1.50 +F43 C2A C3A C4A 104.595 3.00 +F43 C2A C3A CAA 113.530 3.00 +F43 C2A C3A H3A 107.215 1.50 +F43 C4A C3A CAA 115.458 3.00 +F43 C4A C3A H3A 107.700 2.40 +F43 CAA C3A H3A 107.860 2.04 +F43 NA C4A C3A 104.755 3.00 +F43 NA C4A CHB 110.055 3.00 +F43 NA C4A H4A 110.121 1.50 +F43 C3A C4A CHB 113.530 3.00 +F43 C3A C4A H4A 110.152 2.22 +F43 CHB C4A H4A 108.531 2.84 +F43 C2A C5A C6A 115.438 2.39 +F43 C2A C5A H5A1 108.418 1.50 +F43 C2A C5A H5A2 108.418 1.50 +F43 C6A C5A H5A1 108.462 1.50 +F43 C6A C5A H5A2 108.462 1.50 +F43 H5A1 C5A H5A2 107.490 1.50 +F43 C5A C6A O7A 121.175 2.80 +F43 C5A C6A N8A 116.762 3.00 +F43 O7A C6A N8A 122.063 1.50 +F43 C6A N8A H8A1 119.975 1.50 +F43 C6A N8A H8A2 119.975 1.50 +F43 H8A1 N8A H8A2 120.050 3.00 +F43 C2A C9A H9A1 109.463 1.50 +F43 C2A C9A H9A2 109.463 1.50 +F43 C2A C9A H9A3 109.463 1.50 +F43 H9A1 C9A H9A2 109.332 1.58 +F43 H9A1 C9A H9A3 109.332 1.58 +F43 H9A2 C9A H9A3 109.332 1.58 +F43 C3A CAA CBA 113.680 2.22 +F43 C3A CAA HAA1 108.584 1.50 +F43 C3A CAA HAA2 108.584 1.50 +F43 CBA CAA HAA1 108.901 1.50 +F43 CBA CAA HAA2 108.901 1.50 +F43 HAA1 CAA HAA2 107.711 1.50 +F43 CAA CBA CCA 113.560 3.00 +F43 CAA CBA HBA1 108.907 1.50 +F43 CAA CBA HBA2 108.907 1.50 +F43 CCA CBA HBA1 108.600 1.50 +F43 CCA CBA HBA2 108.600 1.50 +F43 HBA1 CBA HBA2 107.539 1.50 +F43 CBA CCA ODA 118.035 1.95 +F43 CBA CCA OEA 118.035 1.95 +F43 ODA CCA OEA 123.930 1.82 +F43 C1B NB C4B 107.888 3.00 +F43 C4A CHB C1B 119.045 3.00 +F43 C4A CHB HHB1 109.243 1.50 +F43 C4A CHB HHB2 109.243 1.50 +F43 C1B CHB HHB1 108.255 1.50 +F43 C1B CHB HHB2 108.255 1.50 +F43 HHB1 CHB HHB2 107.086 1.50 +F43 NB C1B CHB 109.318 2.92 +F43 NB C1B C2B 104.598 1.76 +F43 NB C1B N5B 112.189 3.00 +F43 CHB C1B C2B 115.105 3.00 +F43 CHB C1B N5B 111.721 1.50 +F43 C2B C1B N5B 103.112 1.50 +F43 C1B C2B C3B 104.207 3.00 +F43 C1B C2B C8B 104.797 3.00 +F43 C1B C2B C9B 115.424 1.50 +F43 C3B C2B C8B 116.206 3.00 +F43 C3B C2B C9B 113.988 1.50 +F43 C8B C2B C9B 110.913 1.50 +F43 C2B C3B C4B 103.456 3.00 +F43 C2B C3B CAB 114.165 3.00 +F43 C2B C3B H3B 108.031 2.18 +F43 C4B C3B CAB 111.549 3.00 +F43 C4B C3B H3B 110.301 3.00 +F43 CAB C3B H3B 107.866 2.18 +F43 NB C4B C3B 113.240 2.95 +F43 NB C4B CHC 124.145 3.00 +F43 C3B C4B CHC 122.616 3.00 +F43 C1B N5B C6B 113.028 1.50 +F43 C1B N5B H5B 123.866 3.00 +F43 C6B N5B H5B 123.106 1.50 +F43 N5B C6B O7B 124.662 1.50 +F43 N5B C6B C8B 108.591 1.50 +F43 O7B C6B C8B 126.747 1.50 +F43 C2B C8B C6B 103.456 3.00 +F43 C2B C8B H8B1 110.354 1.50 +F43 C2B C8B H8B2 110.354 1.50 +F43 C6B C8B H8B1 110.552 1.50 +F43 C6B C8B H8B2 110.552 1.50 +F43 H8B1 C8B H8B2 108.834 1.85 +F43 C2B C9B H9B1 109.854 1.50 +F43 C2B C9B H9B2 109.854 1.50 +F43 C2B C9B H9B3 109.854 1.50 +F43 H9B1 C9B H9B2 109.245 3.00 +F43 H9B1 C9B H9B3 109.245 3.00 +F43 H9B2 C9B H9B3 109.245 3.00 +F43 C3B CAB CBB 113.970 3.00 +F43 C3B CAB HAB1 108.487 1.50 +F43 C3B CAB HAB2 108.487 1.50 +F43 CBB CAB HAB1 108.714 1.50 +F43 CBB CAB HAB2 108.714 1.50 +F43 HAB1 CAB HAB2 107.238 1.50 +F43 CAB CBB CCB 113.560 3.00 +F43 CAB CBB HBB1 108.868 1.50 +F43 CAB CBB HBB2 108.868 1.50 +F43 CCB CBB HBB1 108.600 1.50 +F43 CCB CBB HBB2 108.600 1.50 +F43 HBB1 CBB HBB2 107.539 1.50 +F43 CBB CCB ODB 118.035 1.95 +F43 CBB CCB OEB 118.035 1.95 +F43 ODB CCB OEB 123.930 1.82 +F43 C1C NC C4C 108.295 1.50 +F43 C4B CHC C1C 124.283 3.00 +F43 C4B CHC HHC 117.859 2.75 +F43 C1C CHC HHC 117.859 2.75 +F43 NC C1C CHC 123.425 3.00 +F43 NC C1C C2C 113.183 1.78 +F43 CHC C1C C2C 123.392 3.00 +F43 C1C C2C C3C 101.953 1.50 +F43 C1C C2C C5C 111.549 3.00 +F43 C1C C2C H2C 111.033 3.00 +F43 C3C C2C C5C 113.530 3.00 +F43 C3C C2C H2C 109.667 3.00 +F43 C5C C2C H2C 108.346 3.00 +F43 C2C C3C C4C 101.706 1.50 +F43 C2C C3C C8C 114.087 3.00 +F43 C2C C3C H3C 109.518 3.00 +F43 C4C C3C C8C 113.181 3.00 +F43 C4C C3C H3C 109.880 3.00 +F43 C8C C3C H3C 109.079 1.50 +F43 NC C4C C3C 111.997 1.50 +F43 NC C4C CHD 124.332 3.00 +F43 C3C C4C CHD 123.671 3.00 +F43 C2C C5C C6C 112.827 3.00 +F43 C2C C5C H5C1 108.626 1.50 +F43 C2C C5C H5C2 108.626 1.50 +F43 C6C C5C H5C1 108.667 1.50 +F43 C6C C5C H5C2 108.667 1.50 +F43 H5C1 C5C H5C2 107.554 1.50 +F43 C5C C6C O7C 117.000 3.00 +F43 C5C C6C O8C 117.000 3.00 +F43 O7C C6C O8C 125.999 3.00 +F43 C3C C8C C9C 114.776 1.50 +F43 C3C C8C H8C1 108.741 1.50 +F43 C3C C8C H8C2 108.741 1.50 +F43 C9C C8C H8C1 108.901 1.50 +F43 C9C C8C H8C2 108.901 1.50 +F43 H8C1 C8C H8C2 107.711 1.50 +F43 C8C C9C CAC 113.560 3.00 +F43 C8C C9C H9C1 108.907 1.50 +F43 C8C C9C H9C2 108.907 1.50 +F43 CAC C9C H9C1 108.600 1.50 +F43 CAC C9C H9C2 108.600 1.50 +F43 H9C1 C9C H9C2 107.539 1.50 +F43 C9C CAC OBC 118.035 1.95 +F43 C9C CAC OCC 118.035 1.95 +F43 OBC CAC OCC 123.930 1.82 +F43 C1D ND C4D 107.645 1.50 +F43 C4C CHD C7D 123.417 3.00 +F43 C4C CHD C1D 118.881 3.00 +F43 C7D CHD C1D 117.702 2.75 +F43 C6D C5D C2D 111.389 3.00 +F43 C6D C5D H5D1 109.634 1.50 +F43 C6D C5D H5D2 109.634 1.50 +F43 C2D C5D H5D1 109.623 1.50 +F43 C2D C5D H5D2 109.623 1.50 +F43 H5D1 C5D H5D2 107.802 1.50 +F43 C5D C6D C7D 114.195 2.41 +F43 C5D C6D H6D1 108.678 1.50 +F43 C5D C6D H6D2 108.678 1.50 +F43 C7D C6D H6D1 108.956 1.50 +F43 C7D C6D H6D2 108.956 1.50 +F43 H6D1 C6D H6D2 107.557 1.62 +F43 CHD C7D C6D 118.610 3.00 +F43 CHD C7D O8D 121.177 1.77 +F43 C6D C7D O8D 120.212 1.50 +F43 CAD C9D C3D 112.827 3.00 +F43 CAD C9D H9D1 108.667 1.50 +F43 CAD C9D H9D2 108.667 1.50 +F43 C3D C9D H9D1 108.631 1.50 +F43 C3D C9D H9D2 108.631 1.50 +F43 H9D1 C9D H9D2 107.733 1.50 +F43 C9D CAD OBD 117.000 3.00 +F43 C9D CAD OCD 117.000 3.00 +F43 OBD CAD OCD 125.999 3.00 +F43 ND C1D CHD 124.079 3.00 +F43 ND C1D C2D 114.326 2.49 +F43 CHD C1D C2D 121.595 3.00 +F43 C5D C2D C1D 109.251 3.00 +F43 C5D C2D C3D 114.648 3.00 +F43 C5D C2D H2D 108.414 2.16 +F43 C1D C2D C3D 102.121 3.00 +F43 C1D C2D H2D 107.201 1.50 +F43 C3D C2D H2D 108.129 1.50 +F43 C9D C3D C2D 115.715 3.00 +F43 C9D C3D C4D 113.530 3.00 +F43 C9D C3D H3D 108.224 2.51 +F43 C2D C3D C4D 104.071 2.36 +F43 C2D C3D H3D 108.361 1.50 +F43 C4D C3D H3D 108.340 1.99 +F43 CHA C4D ND 110.055 3.00 +F43 CHA C4D C3D 118.538 3.00 +F43 CHA C4D H4D 109.175 1.50 +F43 ND C4D C3D 104.755 3.00 +F43 ND C4D H4D 108.777 1.50 +F43 C3D C4D H4D 108.931 3.00 +F43 NA NI NB 90.0 5.0 +F43 NA NI NC 180.0 5.0 +F43 NA NI ND 90.0 5.0 +F43 NB NI NC 90.0 5.0 +F43 NB NI ND 180.0 5.0 +F43 NC NI ND 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -617,64 +741,60 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -F43 var_1 OCD CAD C9D C3D 179.936 20.000 3 -F43 var_2 CAD C9D C3D C2D 89.944 20.000 2 -F43 CONST_1 C9D C3D C4D ND 180.000 0.000 0 -F43 var_3 C3D C4D CHA C1A -167.809 20.000 2 -F43 var_4 C4D CHA C1A C2A 147.886 20.000 3 -F43 CONST_2 C3D C4D ND NI -164.061 0.000 0 -F43 CONST_3 C4D ND C1D C2D -23.646 0.000 0 -F43 var_5 C4D ND NI NA -24.147 20.000 1 -F43 var_6 ND NI NA C4A -174.146 20.000 1 -F43 var_7 ND NI NB C4B 118.076 20.000 1 -F43 var_8 ND NI NC C4C -2.732 20.000 1 -F43 CONST_4 C9D C3D C2D C5D 0.000 0.000 0 -F43 CONST_5 C3D C2D C1D ND 0.000 0.000 0 -F43 var_9 C3D C2D C5D C6D -174.180 20.000 2 -F43 var_10 C2D C5D C6D C7D -37.265 20.000 3 -F43 var_11 C5D C6D C7D CHD 45.652 20.000 3 -F43 var_12 C6D C7D CHD C4C 162.352 20.000 1 -F43 var_13 C7D CHD C1D C2D -7.917 20.000 1 -F43 var_14 C7D CHD C4C C3C 13.622 20.000 1 -F43 CONST_6 CHD C4C NC NI 0.000 0.000 0 -F43 CONST_7 C4C NC C1C C2C 0.000 0.000 0 -F43 var_15 CHD C4C C3C C2C -178.447 20.000 3 -F43 var_16 C4C C3C C8C C9C -179.505 20.000 3 -F43 var_17 C3C C8C C9C CAC 174.374 20.000 3 -F43 var_18 C8C C9C CAC OBC -0.016 20.000 3 -F43 var_19 C4C C3C C2C C1C 24.676 20.000 3 -F43 var_20 C3C C2C C5C C6C 178.558 20.000 3 -F43 var_21 C2C C5C C6C O7C -179.990 20.000 3 -F43 var_22 C3C C2C C1C CHC 154.056 20.000 3 -F43 var_23 C2C C1C CHC C4B -158.379 20.000 1 -F43 var_24 C1C CHC C4B NB -69.019 20.000 1 -F43 var_25 CHC C4B C3B CAB -43.480 20.000 3 -F43 var_26 C4B C3B CAB CBB -71.669 20.000 3 -F43 var_27 C3B CAB CBB CCB -179.966 20.000 3 -F43 var_28 CAB CBB CCB ODB -179.958 20.000 3 -F43 var_29 CHC C4B NB C1B -75.290 20.000 1 -F43 var_30 C4B NB C1B CHB 110.776 20.000 1 -F43 var_31 NB C1B C2B C8B -119.822 20.000 1 -F43 var_32 NB C1B N5B C6B 119.785 20.000 1 -F43 CONST_8 C1B N5B C6B C8B 0.000 0.000 0 -F43 var_33 N5B C6B C8B C2B -11.991 20.000 3 -F43 var_34 C6B C8B C2B C9B 144.454 20.000 1 -F43 var_35 C8B C2B C3B C4B 145.439 20.000 1 -F43 var_36 C8B C2B C9B H9B1 68.739 20.000 1 -F43 var_37 NB C1B CHB C4A -2.988 20.000 1 -F43 var_38 C1B CHB C4A C3A 173.901 20.000 3 -F43 var_39 CHB C4A NA NI -42.705 20.000 3 -F43 CONST_9 C4A NA C1A C2A 0.000 0.000 0 -F43 var_40 CHB C4A C3A C2A -126.530 20.000 3 -F43 var_41 C4A C3A CAA CBA -71.199 20.000 3 -F43 var_42 C3A CAA CBA CCA -175.408 20.000 3 -F43 var_43 CAA CBA CCA ODA -179.985 20.000 3 -F43 var_44 C4A C3A C2A C5A 103.227 20.000 1 -F43 var_45 C3A C2A C1A NA 1.287 20.000 1 -F43 var_46 C3A C2A C9A H9A1 -55.805 20.000 1 -F43 var_47 C3A C2A C5A C6A 56.773 20.000 1 -F43 var_48 C2A C5A C6A N8A -178.493 20.000 3 -F43 CONST_10 C5A C6A N8A HN81 0.000 0.000 0 +F43 sp2_sp2_1 CHA C1A NA C4A 180.000 5.0 1 +F43 sp2_sp3_1 C1A NA C4A CHB 120.000 20.0 6 +F43 sp3_sp3_1 C3A CAA CBA CCA 180.000 10.0 3 +F43 sp2_sp3_2 ODA CCA CBA CAA 120.000 20.0 6 +F43 sp2_sp3_3 C4B NB C1B CHB 120.000 20.0 6 +F43 sp2_sp2_2 CHC C4B NB C1B 180.000 5.0 1 +F43 sp3_sp3_2 NB C1B CHB C4A 180.000 10.0 3 +F43 sp3_sp3_3 CHB C1B C2B C9B 60.000 10.0 3 +F43 sp2_sp3_4 C6B N5B C1B CHB -120.000 20.0 6 +F43 sp3_sp3_4 C9B C2B C3B CAB -60.000 10.0 3 +F43 sp3_sp3_5 C9B C2B C8B C6B 60.000 10.0 3 +F43 sp3_sp3_6 C1B C2B C9B H9B1 180.000 10.0 3 +F43 sp2_sp3_5 NA C1A CHA C4D -90.000 20.0 6 +F43 sp3_sp3_7 ND C4D CHA C1A 180.000 10.0 3 +F43 sp2_sp3_6 CHC C4B C3B CAB -60.000 20.0 6 +F43 sp3_sp3_8 C2B C3B CAB CBB 180.000 10.0 3 +F43 sp2_sp2_3 NB C4B CHC C1C 0.000 5.0 2 +F43 sp2_sp2_4 O7B C6B N5B C1B 180.000 5.0 1 +F43 sp2_sp3_7 O7B C6B C8B C2B 180.000 20.0 6 +F43 sp3_sp3_9 C3B CAB CBB CCB 180.000 10.0 3 +F43 sp2_sp3_8 ODB CCB CBB CAB 120.000 20.0 6 +F43 sp2_sp3_9 CHA C1A C2A C5A -60.000 20.0 6 +F43 sp2_sp2_5 CHC C1C NC C4C 180.000 5.0 1 +F43 sp2_sp2_6 C3C C4C NC C1C 0.000 5.0 1 +F43 sp2_sp2_7 NC C1C CHC C4B 0.000 5.0 2 +F43 sp2_sp3_10 CHC C1C C2C C5C -60.000 20.0 6 +F43 sp3_sp3_10 C5C C2C C3C C8C 60.000 10.0 3 +F43 sp3_sp3_11 C1C C2C C5C C6C 180.000 10.0 3 +F43 sp2_sp3_11 NC C4C C3C C8C 120.000 20.0 6 +F43 sp3_sp3_12 C2C C3C C8C C9C 180.000 10.0 3 +F43 sp2_sp2_8 NC C4C CHD C7D 0.000 5.0 2 +F43 sp2_sp3_12 O7C C6C C5C C2C 120.000 20.0 6 +F43 sp3_sp3_13 C5A C2A C9A H9A1 -60.000 10.0 3 +F43 sp3_sp3_14 C5A C2A C3A CAA 60.000 10.0 3 +F43 sp3_sp3_15 C9A C2A C5A C6A -60.000 10.0 3 +F43 sp3_sp3_16 C3C C8C C9C CAC 180.000 10.0 3 +F43 sp2_sp3_13 OBC CAC C9C C8C 120.000 20.0 6 +F43 sp2_sp2_9 CHD C1D ND C4D 180.000 5.0 1 +F43 sp2_sp3_14 C1D ND C4D CHA 120.000 20.0 6 +F43 sp2_sp2_10 O8D C7D CHD C4C 0.000 5.0 1 +F43 sp2_sp2_11 ND C1D CHD C4C 0.000 5.0 1 +F43 sp3_sp3_17 C2D C5D C6D C7D 60.000 10.0 3 +F43 sp3_sp3_18 C1D C2D C5D C6D -60.000 10.0 3 +F43 sp3_sp3_19 C2A C3A CAA CBA 180.000 10.0 3 +F43 sp3_sp3_20 CAA C3A C4A CHB -60.000 10.0 3 +F43 sp2_sp3_15 O8D C7D C6D C5D 180.000 20.0 6 +F43 sp2_sp3_16 OBD CAD C9D C3D 120.000 20.0 6 +F43 sp3_sp3_21 C2D C3D C9D CAD 180.000 10.0 3 +F43 sp2_sp3_17 ND C1D C2D C5D 120.000 20.0 6 +F43 sp3_sp3_22 C5D C2D C3D C9D 60.000 10.0 3 +F43 sp3_sp3_23 C9D C3D C4D CHA -60.000 10.0 3 +F43 sp3_sp3_24 NA C4A CHB C1B 180.000 10.0 3 +F43 sp2_sp3_18 O7A C6A C5A C2A 120.000 20.0 6 +F43 sp2_sp2_12 C5A C6A N8A H8A1 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -684,101 +804,152 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -F43 chir_01 C2A C1A C3A C5A positiv -F43 chir_02 C3A C2A C4A CAA negativ -F43 chir_03 C4A NA C3A CHB negativ -F43 chir_04 NB NI C1B C4B positiv -F43 chir_05 C1B NB CHB C2B positiv -F43 chir_06 C2B C1B C3B C8B positiv -F43 chir_07 C3B C2B C4B CAB negativ -F43 chir_08 C4B NB C3B CHC positiv -F43 chir_09 C2C C1C C3C C5C positiv -F43 chir_10 C3C C2C C4C C8C negativ +F43 chir_1 C2A C1A C3A C5A positive +F43 chir_2 C3A C4A C2A CAA positive +F43 chir_3 C4A NA C3A CHB positive +F43 chir_4 C1B NB N5B C2B negative +F43 chir_5 C2B C1B C3B C8B positive +F43 chir_6 C3B C4B C2B CAB positive +F43 chir_7 C2C C1C C3C C5C positive +F43 chir_8 C3C C4C C2C C8C positive +F43 chir_9 C2D C1D C3D C5D positive +F43 chir_10 C3D C4D C2D C9D positive +F43 chir_11 C4D ND C3D CHA negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -F43 plan-1 NA 0.020 -F43 plan-1 NI 0.020 -F43 plan-1 C1A 0.020 -F43 plan-1 C4A 0.020 -F43 plan-2 C1A 0.020 -F43 plan-2 NA 0.020 -F43 plan-2 CHA 0.020 -F43 plan-2 C2A 0.020 -F43 plan-3 C6A 0.020 -F43 plan-3 C5A 0.020 -F43 plan-3 O7A 0.020 -F43 plan-3 N8A 0.020 -F43 plan-3 HN82 0.020 -F43 plan-3 HN81 0.020 -F43 plan-4 N8A 0.020 -F43 plan-4 C6A 0.020 -F43 plan-4 HN81 0.020 -F43 plan-4 HN82 0.020 -F43 plan-5 CCA 0.020 -F43 plan-5 CBA 0.020 -F43 plan-5 ODA 0.020 -F43 plan-5 OEA 0.020 -F43 plan-6 N5B 0.020 -F43 plan-6 C1B 0.020 -F43 plan-6 C6B 0.020 -F43 plan-6 HN5 0.020 -F43 plan-7 C6B 0.020 -F43 plan-7 N5B 0.020 -F43 plan-7 O7B 0.020 -F43 plan-7 C8B 0.020 -F43 plan-7 HN5 0.020 -F43 plan-8 CCB 0.020 -F43 plan-8 CBB 0.020 -F43 plan-8 ODB 0.020 -F43 plan-8 OEB 0.020 -F43 plan-9 NC 0.020 -F43 plan-9 NI 0.020 -F43 plan-9 C1C 0.020 -F43 plan-9 C4C 0.020 -F43 plan-10 CHC 0.020 -F43 plan-10 C4B 0.020 -F43 plan-10 C1C 0.020 -F43 plan-10 HHC 0.020 -F43 plan-11 C1C 0.020 -F43 plan-11 NC 0.020 -F43 plan-11 CHC 0.020 -F43 plan-11 C2C 0.020 -F43 plan-11 HHC 0.020 -F43 plan-12 C4C 0.020 -F43 plan-12 NC 0.020 -F43 plan-12 C3C 0.020 -F43 plan-12 CHD 0.020 -F43 plan-13 C6C 0.020 -F43 plan-13 C5C 0.020 -F43 plan-13 O7C 0.020 -F43 plan-13 O8C 0.020 -F43 plan-14 CAC 0.020 -F43 plan-14 C9C 0.020 -F43 plan-14 OBC 0.020 -F43 plan-14 OCC 0.020 -F43 plan-15 ND 0.020 -F43 plan-15 NI 0.020 -F43 plan-15 C1D 0.020 -F43 plan-15 C4D 0.020 -F43 plan-15 C2D 0.020 -F43 plan-15 C3D 0.020 -F43 plan-15 CHD 0.020 -F43 plan-15 C5D 0.020 -F43 plan-15 C9D 0.020 -F43 plan-15 CHA 0.020 -F43 plan-16 CHD 0.020 -F43 plan-16 C4C 0.020 -F43 plan-16 C1D 0.020 -F43 plan-16 C7D 0.020 -F43 plan-17 C7D 0.020 -F43 plan-17 CHD 0.020 -F43 plan-17 C6D 0.020 -F43 plan-17 O8D 0.020 -F43 plan-18 CAD 0.020 -F43 plan-18 C9D 0.020 -F43 plan-18 OBD 0.020 -F43 plan-18 OCD 0.020 +F43 plan-18 NI 0.060 +F43 plan-18 NA 0.060 +F43 plan-18 C1A 0.060 +F43 plan-18 C4A 0.060 +F43 plan-19 NI 0.060 +F43 plan-19 NB 0.060 +F43 plan-19 C1B 0.060 +F43 plan-19 C4B 0.060 +F43 plan-20 NI 0.060 +F43 plan-20 NC 0.060 +F43 plan-20 C1C 0.060 +F43 plan-20 C4C 0.060 +F43 plan-21 NI 0.060 +F43 plan-21 ND 0.060 +F43 plan-21 C1D 0.060 +F43 plan-21 C4D 0.060 +F43 plan-1 C1A 0.020 +F43 plan-1 C2A 0.020 +F43 plan-1 CHA 0.020 +F43 plan-1 NA 0.020 +F43 plan-2 C5A 0.020 +F43 plan-2 C6A 0.020 +F43 plan-2 N8A 0.020 +F43 plan-2 O7A 0.020 +F43 plan-3 C6A 0.020 +F43 plan-3 H8A1 0.020 +F43 plan-3 H8A2 0.020 +F43 plan-3 N8A 0.020 +F43 plan-4 CBA 0.020 +F43 plan-4 CCA 0.020 +F43 plan-4 ODA 0.020 +F43 plan-4 OEA 0.020 +F43 plan-5 C3B 0.020 +F43 plan-5 C4B 0.020 +F43 plan-5 CHC 0.020 +F43 plan-5 NB 0.020 +F43 plan-6 C1B 0.020 +F43 plan-6 C6B 0.020 +F43 plan-6 H5B 0.020 +F43 plan-6 N5B 0.020 +F43 plan-7 C6B 0.020 +F43 plan-7 C8B 0.020 +F43 plan-7 N5B 0.020 +F43 plan-7 O7B 0.020 +F43 plan-8 CBB 0.020 +F43 plan-8 CCB 0.020 +F43 plan-8 ODB 0.020 +F43 plan-8 OEB 0.020 +F43 plan-9 C1C 0.020 +F43 plan-9 C4B 0.020 +F43 plan-9 CHC 0.020 +F43 plan-9 HHC 0.020 +F43 plan-10 C1C 0.020 +F43 plan-10 C2C 0.020 +F43 plan-10 CHC 0.020 +F43 plan-10 NC 0.020 +F43 plan-11 C3C 0.020 +F43 plan-11 C4C 0.020 +F43 plan-11 CHD 0.020 +F43 plan-11 NC 0.020 +F43 plan-12 C5C 0.020 +F43 plan-12 C6C 0.020 +F43 plan-12 O7C 0.020 +F43 plan-12 O8C 0.020 +F43 plan-13 C9C 0.020 +F43 plan-13 CAC 0.020 +F43 plan-13 OBC 0.020 +F43 plan-13 OCC 0.020 +F43 plan-14 C1D 0.020 +F43 plan-14 C4C 0.020 +F43 plan-14 C7D 0.020 +F43 plan-14 CHD 0.020 +F43 plan-15 C6D 0.020 +F43 plan-15 C7D 0.020 +F43 plan-15 CHD 0.020 +F43 plan-15 O8D 0.020 +F43 plan-16 C9D 0.020 +F43 plan-16 CAD 0.020 +F43 plan-16 OBD 0.020 +F43 plan-16 OCD 0.020 +F43 plan-17 C1D 0.020 +F43 plan-17 C2D 0.020 +F43 plan-17 CHD 0.020 +F43 plan-17 ND 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +F43 ring-1 NA NO +F43 ring-1 C1A NO +F43 ring-1 C2A NO +F43 ring-1 C3A NO +F43 ring-1 C4A NO +F43 ring-2 NB NO +F43 ring-2 C1B NO +F43 ring-2 C2B NO +F43 ring-2 C3B NO +F43 ring-2 C4B NO +F43 ring-3 C1B NO +F43 ring-3 C2B NO +F43 ring-3 N5B NO +F43 ring-3 C6B NO +F43 ring-3 C8B NO +F43 ring-4 NC NO +F43 ring-4 C1C NO +F43 ring-4 C2C NO +F43 ring-4 C3C NO +F43 ring-4 C4C NO +F43 ring-5 ND NO +F43 ring-5 C1D NO +F43 ring-5 C2D NO +F43 ring-5 C3D NO +F43 ring-5 C4D NO +F43 ring-6 CHD NO +F43 ring-6 C5D NO +F43 ring-6 C6D NO +F43 ring-6 C7D NO +F43 ring-6 C1D NO +F43 ring-6 C2D NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +F43 acedrg 311 'dictionary generator' +F43 'acedrg_database' 12 'data source' +F43 rdkit 2019.09.1 'Chemoinformatics tool' +F43 servalcat 0.4.93 'optimization tool' +F43 metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/F4S.cif b/f/F4S.cif index 65cd599ae..3fe81bfd8 100644 --- a/f/F4S.cif +++ b/f/F4S.cif @@ -7,25 +7,26 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -F4S F4S 'FE4-S3 CLUSTER ' NON-POLYMER 7 7 . +F4S F4S "FE4-S3 CLUSTER" NON-POLYMER 3 0 . data_comp_F4S loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -F4S S1 S S 0 11.471 -0.557 19.033 -F4S FE1 FE FE 0.000 11.619 -1.857 17.156 -F4S S2 S S 0.000 13.752 -1.650 16.420 -F4S FE2 FE FE 0.000 13.630 -1.176 18.647 -F4S S3 S S 0.000 13.749 -3.240 19.581 -F4S FE3 FE FE 0.000 14.768 -3.375 17.536 -F4S FE4 FE FE 0.000 11.489 -2.746 19.668 +F4S S1 S1 S S -2.00 11.421 -0.504 19.035 +F4S FE1 FE1 FE FE 0.00 11.663 -1.793 17.170 +F4S S2 S2 S S -2.00 13.778 -1.580 16.372 +F4S FE2 FE2 FE FE 0.00 13.512 -1.306 18.609 +F4S S3 S3 S S -2.00 13.779 -3.312 19.659 +F4S FE3 FE3 FE FE 0.00 14.655 -3.314 17.565 +F4S FE4 FE4 FE FE 0.00 11.590 -2.729 19.505 loop_ _chem_comp_bond.comp_id @@ -36,15 +37,26 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -F4S S1 FE1 SING 2.280 0.020 2.280 0.020 -F4S S1 FE2 SING 2.280 0.020 2.280 0.020 -F4S S1 FE4 SING 2.280 0.020 2.280 0.020 -F4S FE1 S2 SING 2.280 0.020 2.280 0.020 -F4S S2 FE2 SING 2.280 0.020 2.280 0.020 -F4S S2 FE3 SING 2.280 0.020 2.280 0.020 -F4S FE2 S3 SING 2.280 0.020 2.280 0.020 -F4S S3 FE3 SING 2.280 0.020 2.280 0.020 -F4S S3 FE4 SING 2.280 0.020 2.280 0.020 +F4S S1 FE1 SING 2.28 0.04 2.28 0.04 +F4S S1 FE2 SING 2.28 0.04 2.28 0.04 +F4S S1 FE4 SING 2.28 0.04 2.28 0.04 +F4S FE1 S2 SING 2.27 0.04 2.27 0.04 +F4S S2 FE2 SING 2.27 0.04 2.27 0.04 +F4S S2 FE3 SING 2.28 0.04 2.28 0.04 +F4S FE2 S3 SING 2.28 0.04 2.28 0.04 +F4S S3 FE3 SING 2.27 0.04 2.27 0.04 +F4S S3 FE4 SING 2.27 0.04 2.27 0.04 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +F4S acedrg 311 'dictionary generator' +F4S 'acedrg_database' 12 'data source' +F4S rdkit 2019.09.1 'Chemoinformatics tool' +F4S metalCoord 0.1.63 'metal coordination analysis' +F4S servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -53,18 +65,9 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -F4S FE1 S1 FE2 69.600 3.00 -F4S FE1 S1 FE4 71.480 3.00 -F4S FE2 S1 FE4 77.200 3.00 -F4S S1 FE1 S2 106.000 3.00 -F4S FE1 S2 FE2 69.600 3.00 -F4S FE1 S2 FE3 101.000 3.00 -F4S FE2 S2 FE3 72.800 3.00 -F4S S1 FE2 S2 105.800 3.00 -F4S S1 FE2 S3 103.100 3.00 -F4S S2 FE2 S3 102.100 3.00 -F4S FE2 S3 FE3 73.100 3.00 -F4S FE2 S3 FE4 76.700 3.00 -F4S FE3 S3 FE4 118.700 3.00 -F4S S2 FE3 S3 101.100 3.00 -F4S S1 FE4 S3 101.700 3.00 +F4S S1 FE1 S2 109.5 7.61 +F4S S1 FE2 S2 109.5 7.61 +F4S S1 FE2 S3 109.5 7.61 +F4S S2 FE2 S3 109.5 7.61 +F4S S2 FE3 S3 109.5 7.61 +F4S S1 FE4 S3 109.5 7.61 diff --git a/f/F5I.cif b/f/F5I.cif new file mode 100644 index 000000000..c00ed81f8 --- /dev/null +++ b/f/F5I.cif @@ -0,0 +1,201 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +F5I F5I "cis-bis(mi2-acetato-O, O')-tetraaquo-dirhodium(II)" NON-POLYMER 24 12 . + +data_comp_F5I +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +F5I RH1 RH1 RH RH 4.00 41.179 -8.790 0.595 +F5I RH2 RH2 RH RH 4.00 40.233 -10.677 1.453 +F5I C2 C2 C CH3 0 38.857 -7.151 3.726 +F5I O2 O2 O OC -1 39.843 -9.208 2.987 +F5I C4 C4 C CH3 0 37.703 -10.391 -1.849 +F5I O4 O4 O O -1 40.661 -12.215 0.082 +F5I O1 O1 O OC -1 39.392 -7.605 1.434 +F5I O3 O3 O O -1 42.976 -9.947 -0.253 +F5I O5 O5 O O -1 42.052 -11.060 2.411 +F5I O6 O6 O O -1 42.516 -7.967 2.288 +F5I O7 O7 O OC -1 39.858 -9.618 -1.152 +F5I O8 O8 O OC -1 38.380 -10.337 0.448 +F5I C1 C1 C CH1 0 38.953 -8.156 2.662 +F5I C3 C3 C CH1 0 38.485 -9.704 -0.817 +F5I H1 H1 H H 0 38.224 -6.464 3.463 +F5I H2 H2 H H 0 39.730 -6.752 3.871 +F5I H3 H3 H H 0 38.554 -7.577 4.544 +F5I H4 H4 H H 0 38.044 -11.293 -1.965 +F5I H5 H5 H H 0 37.777 -9.905 -2.687 +F5I H6 H6 H H 0 36.772 -10.428 -1.576 +F5I H7 H7 H H 0 39.920 -12.530 -0.239 +F5I H8 H8 H H 0 42.693 -10.587 -0.763 +F5I H9 H9 H H 0 41.900 -11.362 3.208 +F5I H10 H10 H H 0 42.031 -7.524 2.852 +F5I H11 H11 H H 0 38.068 -8.536 2.526 +F5I H12 H12 H H 0 38.138 -8.799 -0.732 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +F5I C2 C(CHOO)(H)3 +F5I O2 O(CCHO) +F5I C4 C(CHOO)(H)3 +F5I O4 O(H) +F5I O1 O(CCHO) +F5I O3 O(H) +F5I O5 O(H) +F5I O6 O(H) +F5I O7 O(CCHO) +F5I O8 O(CCHO) +F5I C1 C(CH3)(H)(O)2 +F5I C3 C(CH3)(H)(O)2 +F5I H1 H(CCHH) +F5I H2 H(CCHH) +F5I H3 H(CCHH) +F5I H4 H(CCHH) +F5I H5 H(CCHH) +F5I H6 H(CCHH) +F5I H7 H(O) +F5I H8 H(O) +F5I H9 H(O) +F5I H10 H(O) +F5I H11 H(CCOO) +F5I H12 H(CCOO) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +F5I O7 RH1 SINGLE n 2.29 0.16 2.29 0.16 +F5I O3 RH1 SINGLE n 2.29 0.16 2.29 0.16 +F5I O8 RH2 SINGLE n 2.09 0.08 2.09 0.08 +F5I O4 RH2 SINGLE n 2.09 0.08 2.09 0.08 +F5I RH1 O1 SINGLE n 2.29 0.16 2.29 0.16 +F5I RH1 O6 SINGLE n 2.29 0.16 2.29 0.16 +F5I RH2 O2 SINGLE n 2.09 0.08 2.09 0.08 +F5I RH2 O5 SINGLE n 2.09 0.08 2.09 0.08 +F5I C4 C3 SINGLE n 1.467 0.0200 1.467 0.0200 +F5I O7 C3 SINGLE n 1.416 0.0200 1.416 0.0200 +F5I O8 C3 SINGLE n 1.416 0.0200 1.416 0.0200 +F5I O1 C1 SINGLE n 1.416 0.0200 1.416 0.0200 +F5I O2 C1 SINGLE n 1.416 0.0200 1.416 0.0200 +F5I C2 C1 SINGLE n 1.467 0.0200 1.467 0.0200 +F5I C2 H1 SINGLE n 1.092 0.0100 0.971 0.0142 +F5I C2 H2 SINGLE n 1.092 0.0100 0.971 0.0142 +F5I C2 H3 SINGLE n 1.092 0.0100 0.971 0.0142 +F5I C4 H4 SINGLE n 1.092 0.0100 0.971 0.0142 +F5I C4 H5 SINGLE n 1.092 0.0100 0.971 0.0142 +F5I C4 H6 SINGLE n 1.092 0.0100 0.971 0.0142 +F5I O4 H7 SINGLE n 0.972 0.0180 0.866 0.0200 +F5I O3 H8 SINGLE n 0.972 0.0180 0.866 0.0200 +F5I O5 H9 SINGLE n 0.972 0.0180 0.866 0.0200 +F5I O6 H10 SINGLE n 0.972 0.0180 0.866 0.0200 +F5I C1 H11 SINGLE n 1.092 0.0100 0.973 0.0153 +F5I C3 H12 SINGLE n 1.092 0.0100 0.973 0.0153 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +F5I RH1 O7 C3 109.47 5.0 +F5I RH1 O3 H8 109.47 5.0 +F5I RH1 O1 C1 109.47 5.0 +F5I RH1 O6 H10 109.47 5.0 +F5I RH2 O8 C3 109.47 5.0 +F5I RH2 O4 H7 109.47 5.0 +F5I RH2 O2 C1 109.47 5.0 +F5I RH2 O5 H9 109.47 5.0 +F5I C1 C2 H1 109.125 3.00 +F5I C1 C2 H2 109.125 3.00 +F5I C1 C2 H3 109.125 3.00 +F5I H1 C2 H2 109.512 1.50 +F5I H1 C2 H3 109.512 1.50 +F5I H2 C2 H3 109.512 1.50 +F5I C3 C4 H4 109.125 3.00 +F5I C3 C4 H5 109.125 3.00 +F5I C3 C4 H6 109.125 3.00 +F5I H4 C4 H5 109.512 1.50 +F5I H4 C4 H6 109.512 1.50 +F5I H5 C4 H6 109.512 1.50 +F5I O1 C1 O2 107.236 3.00 +F5I O1 C1 C2 113.213 3.00 +F5I O1 C1 H11 109.287 3.00 +F5I O2 C1 C2 113.213 3.00 +F5I O2 C1 H11 109.287 3.00 +F5I C2 C1 H11 109.125 3.00 +F5I C4 C3 O7 113.213 3.00 +F5I C4 C3 O8 113.213 3.00 +F5I C4 C3 H12 109.125 3.00 +F5I O7 C3 O8 107.236 3.00 +F5I O7 C3 H12 109.287 3.00 +F5I O8 C3 H12 109.287 3.00 +F5I O1 RH1 O7 90.0 5.0 +F5I O1 RH1 O6 90.0 5.0 +F5I O1 RH1 O3 180.0 5.0 +F5I O7 RH1 O6 180.0 5.0 +F5I O7 RH1 O3 90.0 5.0 +F5I O6 RH1 O3 90.0 5.0 +F5I O4 RH2 O2 180.0 5.0 +F5I O4 RH2 O8 90.0 5.0 +F5I O4 RH2 O5 90.0 5.0 +F5I O2 RH2 O8 90.0 5.0 +F5I O2 RH2 O5 90.0 5.0 +F5I O8 RH2 O5 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +F5I sp3_sp3_1 O1 C1 C2 H1 60.000 10.0 3 +F5I sp3_sp3_2 O7 C3 C4 H4 60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +F5I chir_1 C1 O1 O2 C2 both +F5I chir_2 C3 O7 O8 C4 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +F5I acedrg 311 'dictionary generator' +F5I 'acedrg_database' 12 'data source' +F5I rdkit 2019.09.1 'Chemoinformatics tool' +F5I servalcat 0.4.93 'optimization tool' +F5I metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/F5T.cif b/f/F5T.cif new file mode 100644 index 000000000..e93424a94 --- /dev/null +++ b/f/F5T.cif @@ -0,0 +1,229 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +F5T F5T "cis-bis(mi2-acetato-O, O')-(mi2-trifluoroacetato-O, O')-diaquo-dirhodium (II)" NON-POLYMER 28 17 . + +data_comp_F5T +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +F5T RH1 RH1 RH RH 4.00 12.257 4.743 19.927 +F5T RH2 RH2 RH RH 4.00 11.059 6.145 20.787 +F5T O1 O1 O OC -1 13.534 4.791 21.939 +F5T O2 O2 O OC -1 12.759 6.935 21.840 +F5T O3 O3 O O -1 11.147 4.514 17.855 +F5T O4 O4 O O -1 9.238 5.619 19.857 +F5T O0 O0 O OC -1 10.765 3.280 20.915 +F5T O9 O9 O OC -1 10.485 4.954 22.466 +F5T O7 O7 O OC -1 13.629 6.226 18.979 +F5T O8 O8 O OC -1 11.591 7.273 19.021 +F5T C1 C1 C CH1 0 13.492 6.023 22.634 +F5T C2 C2 C CH3 0 14.829 6.522 22.969 +F5T C3 C3 C CH1 0 12.976 7.469 18.783 +F5T C4 C4 C CH3 0 13.244 8.037 17.458 +F5T C5 C5 C CH1 0 10.598 3.548 22.296 +F5T C6 C6 C CT 0 9.460 2.824 22.871 +F5T F1 F1 F F 0 9.663 1.501 22.826 +F5T F2 F2 F F 0 9.269 3.169 24.150 +F5T F3 F3 F F 0 8.333 3.091 22.199 +F5T H1 H1 H H 0 10.418 4.061 17.967 +F5T H2 H2 H H 0 8.576 5.905 20.336 +F5T H3 H3 H H 0 13.006 5.885 23.466 +F5T H4 H4 H H 0 15.337 6.654 22.152 +F5T H5 H5 H H 0 15.282 5.876 23.534 +F5T H6 H6 H H 0 14.748 7.367 23.442 +F5T H7 H7 H H 0 13.312 8.094 19.449 +F5T H8 H8 H H 0 12.931 7.423 16.775 +F5T H9 H9 H H 0 14.199 8.179 17.356 +F5T H10 H10 H H 0 12.778 8.885 17.372 +F5T H11 H11 H H 0 11.402 3.254 22.758 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +F5T O1 O(CCHO) +F5T O2 O(CCHO) +F5T O3 O(H) +F5T O4 O(H) +F5T O0 O(CCHO) +F5T O9 O(CCHO) +F5T O7 O(CCHO) +F5T O8 O(CCHO) +F5T C1 C(CH3)(H)(O)2 +F5T C2 C(CHOO)(H)3 +F5T C3 C(CH3)(H)(O)2 +F5T C4 C(CHOO)(H)3 +F5T C5 C(CF3)(H)(O)2 +F5T C6 C(CHOO)(F)3 +F5T F1 F(CCFF) +F5T F2 F(CCFF) +F5T F3 F(CCFF) +F5T H1 H(O) +F5T H2 H(O) +F5T H3 H(CCOO) +F5T H4 H(CCHH) +F5T H5 H(CCHH) +F5T H6 H(CCHH) +F5T H7 H(CCOO) +F5T H8 H(CCHH) +F5T H9 H(CCHH) +F5T H10 H(CCHH) +F5T H11 H(CCOO) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +F5T O3 RH1 SINGLE n 2.29 0.16 2.29 0.16 +F5T O7 RH1 SINGLE n 2.29 0.16 2.29 0.16 +F5T O4 RH2 SINGLE n 2.09 0.08 2.09 0.08 +F5T O8 RH2 SINGLE n 2.09 0.08 2.09 0.08 +F5T RH1 O0 SINGLE n 2.29 0.16 2.29 0.16 +F5T RH1 O1 SINGLE n 2.29 0.16 2.29 0.16 +F5T RH2 O9 SINGLE n 2.09 0.08 2.09 0.08 +F5T RH2 O2 SINGLE n 2.09 0.08 2.09 0.08 +F5T C3 C4 SINGLE n 1.467 0.0200 1.467 0.0200 +F5T O7 C3 SINGLE n 1.416 0.0200 1.416 0.0200 +F5T O8 C3 SINGLE n 1.416 0.0200 1.416 0.0200 +F5T O0 C5 SINGLE n 1.416 0.0200 1.416 0.0200 +F5T O1 C1 SINGLE n 1.416 0.0200 1.416 0.0200 +F5T O9 C5 SINGLE n 1.416 0.0200 1.416 0.0200 +F5T C5 C6 SINGLE n 1.467 0.0200 1.467 0.0200 +F5T C6 F3 SINGLE n 1.338 0.0127 1.338 0.0127 +F5T O2 C1 SINGLE n 1.416 0.0200 1.416 0.0200 +F5T C1 C2 SINGLE n 1.467 0.0200 1.467 0.0200 +F5T C6 F1 SINGLE n 1.338 0.0127 1.338 0.0127 +F5T C6 F2 SINGLE n 1.338 0.0127 1.338 0.0127 +F5T O3 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +F5T O4 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +F5T C1 H3 SINGLE n 1.092 0.0100 0.973 0.0153 +F5T C2 H4 SINGLE n 1.092 0.0100 0.971 0.0142 +F5T C2 H5 SINGLE n 1.092 0.0100 0.971 0.0142 +F5T C2 H6 SINGLE n 1.092 0.0100 0.971 0.0142 +F5T C3 H7 SINGLE n 1.092 0.0100 0.973 0.0153 +F5T C4 H8 SINGLE n 1.092 0.0100 0.971 0.0142 +F5T C4 H9 SINGLE n 1.092 0.0100 0.971 0.0142 +F5T C4 H10 SINGLE n 1.092 0.0100 0.971 0.0142 +F5T C5 H11 SINGLE n 1.092 0.0100 0.973 0.0153 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +F5T RH1 O3 H1 109.47 5.0 +F5T RH1 O7 C3 109.47 5.0 +F5T RH1 O0 C5 109.47 5.0 +F5T RH1 O1 C1 109.47 5.0 +F5T RH2 O4 H2 109.47 5.0 +F5T RH2 O8 C3 109.47 5.0 +F5T RH2 O9 C5 109.47 5.0 +F5T RH2 O2 C1 109.47 5.0 +F5T O1 C1 O2 107.236 3.00 +F5T O1 C1 C2 113.213 3.00 +F5T O1 C1 H3 109.287 3.00 +F5T O2 C1 C2 113.213 3.00 +F5T O2 C1 H3 109.287 3.00 +F5T C2 C1 H3 109.125 3.00 +F5T C1 C2 H4 109.125 3.00 +F5T C1 C2 H5 109.125 3.00 +F5T C1 C2 H6 109.125 3.00 +F5T H4 C2 H5 109.512 1.50 +F5T H4 C2 H6 109.512 1.50 +F5T H5 C2 H6 109.512 1.50 +F5T C4 C3 O7 113.213 3.00 +F5T C4 C3 O8 113.213 3.00 +F5T C4 C3 H7 109.125 3.00 +F5T O7 C3 O8 107.236 3.00 +F5T O7 C3 H7 109.287 3.00 +F5T O8 C3 H7 109.287 3.00 +F5T C3 C4 H8 109.125 3.00 +F5T C3 C4 H9 109.125 3.00 +F5T C3 C4 H10 109.125 3.00 +F5T H8 C4 H9 109.512 1.50 +F5T H8 C4 H10 109.512 1.50 +F5T H9 C4 H10 109.512 1.50 +F5T O0 C5 O9 107.236 3.00 +F5T O0 C5 C6 113.213 3.00 +F5T O0 C5 H11 109.287 3.00 +F5T O9 C5 C6 113.213 3.00 +F5T O9 C5 H11 109.287 3.00 +F5T C6 C5 H11 109.125 3.00 +F5T C5 C6 F3 109.450 3.00 +F5T C5 C6 F1 109.450 3.00 +F5T C5 C6 F2 109.450 3.00 +F5T F3 C6 F1 107.269 2.81 +F5T F3 C6 F2 107.269 2.81 +F5T F1 C6 F2 107.269 2.81 +F5T O3 RH1 O7 90.0 5.0 +F5T O3 RH1 O1 180.0 5.0 +F5T O3 RH1 O0 90.0 5.0 +F5T O7 RH1 O1 90.0 5.0 +F5T O7 RH1 O0 180.0 5.0 +F5T O1 RH1 O0 90.0 5.0 +F5T O4 RH2 O8 90.0 5.0 +F5T O4 RH2 O9 90.0 5.0 +F5T O4 RH2 O2 180.0 5.0 +F5T O8 RH2 O9 180.0 5.0 +F5T O8 RH2 O2 90.0 5.0 +F5T O9 RH2 O2 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +F5T sp3_sp3_1 O7 C3 C4 H8 60.000 10.0 3 +F5T sp3_sp3_2 O0 C5 C6 F3 60.000 10.0 3 +F5T sp3_sp3_3 O1 C1 C2 H4 60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +F5T chir_1 C1 O1 O2 C2 both +F5T chir_2 C3 O7 O8 C4 both +F5T chir_3 C5 O0 O9 C6 both +F5T chir_4 C6 F3 F1 F2 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +F5T acedrg 311 'dictionary generator' +F5T 'acedrg_database' 12 'data source' +F5T rdkit 2019.09.1 'Chemoinformatics tool' +F5T servalcat 0.4.93 'optimization tool' +F5T metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/F6C.cif b/f/F6C.cif new file mode 100644 index 000000000..fbfdd9644 --- /dev/null +++ b/f/F6C.cif @@ -0,0 +1,959 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +F6C F6C "Chlorophyll F" NON-POLYMER 133 65 . + +data_comp_F6C +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +F6C MG MG MG MG 2.00 1.340 3.321 -8.102 +F6C CAA CAA C CH2 0 -0.273 6.733 -3.612 +F6C CAB CAB C C1 0 6.487 3.657 -10.396 +F6C CAC CAC C CH2 0 0.325 -1.294 -11.285 +F6C CAD CAD C CR5 0 -3.376 3.504 -5.810 +F6C NA NA N NRD5 -1 1.143 4.971 -6.600 +F6C CBA CBA C CH2 0 -0.332 5.824 -2.385 +F6C CBB CBB C C2 0 7.700 4.093 -10.634 +F6C CBC CBC C CH3 0 0.462 -2.534 -10.411 +F6C CBD CBD C CH1 0 -2.523 4.673 -5.305 +F6C NB NB N NRD5 1 3.314 3.903 -8.503 +F6C OBD OBD O O 0 -4.520 3.304 -5.428 +F6C CGA CGA C C 0 1.005 5.531 -1.763 +F6C CGD CGD C C 0 -3.199 5.976 -5.721 +F6C ND ND N NRD5 1 -0.513 2.715 -7.705 +F6C CED CED C CH3 0 -4.366 7.901 -4.879 +F6C CHA CHA C CR5 0 -1.172 4.482 -5.943 +F6C CHB CHB C C1 0 3.414 5.783 -6.905 +F6C CHC CHC C C1 0 3.757 2.203 -10.220 +F6C CHD CHD C C1 0 -0.751 0.792 -9.202 +F6C CMA CMA C CH3 0 2.688 7.478 -4.359 +F6C CMB CMB C C1 0 6.241 6.121 -8.108 +F6C CMC CMC C CH3 0 3.271 -0.382 -11.948 +F6C CMD CMD C CH3 0 -3.723 0.783 -7.929 +F6C OMB OMB O O 0 7.316 6.348 -8.616 +F6C C1 C1 C CH2 0 2.905 3.976 -1.984 +F6C C1A C1A C CR5 0 0.079 5.221 -5.743 +F6C C1B C1B C CR5 0 3.993 4.968 -7.927 +F6C C1C C1C C CR5 0 2.577 1.430 -10.247 +F6C C1D C1D C CR5 0 -1.268 1.673 -8.245 +F6C O1A O1A O O 0 1.511 6.178 -0.873 +F6C O1D O1D O O 0 -3.237 6.370 -6.857 +F6C C2 C2 C C1 0 3.215 2.709 -2.723 +F6C C2A C2A C CR5 0 0.503 6.171 -4.776 +F6C C2B C2B C CR5 0 5.260 5.087 -8.503 +F6C C2C C2C C CR5 0 2.324 0.301 -10.994 +F6C C2D C2D C CR5 0 -2.559 1.686 -7.677 +F6C O2A O2A O O 0 1.572 4.438 -2.326 +F6C O2D O2D O O 0 -3.730 6.614 -4.662 +F6C C3 C3 C C 0 4.400 2.121 -2.950 +F6C C3A C3A C CR5 0 1.831 6.490 -5.111 +F6C C3B C3B C CR5 0 5.375 4.030 -9.484 +F6C C3C C3C C CR5 0 1.044 -0.098 -10.713 +F6C C3D C3D C CR55 0 -2.559 2.770 -6.781 +F6C C4 C4 C CH3 0 5.773 2.670 -2.621 +F6C C4A C4A C CR5 0 2.172 5.769 -6.233 +F6C C4B C4B C CR5 0 4.161 3.337 -9.447 +F6C C4C C4C C CR5 0 0.530 0.792 -9.791 +F6C C4D C4D C CR55 0 -1.289 3.350 -6.847 +F6C C5 C5 C CH2 0 4.416 0.731 -3.565 +F6C C6 C6 C CH2 0 4.475 0.677 -5.102 +F6C C7 C7 C CH2 0 5.721 0.018 -5.740 +F6C C8 C8 C CH1 0 5.539 -0.487 -7.214 +F6C C9 C9 C CH3 0 6.324 0.388 -8.219 +F6C C10 C10 C CH2 0 5.808 -2.011 -7.451 +F6C C11 C11 C CH2 0 4.707 -2.764 -8.224 +F6C C12 C12 C CH2 0 5.129 -4.112 -8.842 +F6C C13 C13 C CH1 0 3.962 -5.015 -9.354 +F6C C14 C14 C CH3 0 3.677 -4.798 -10.858 +F6C C15 C15 C CH2 0 4.119 -6.528 -9.009 +F6C NC NC N NRD5 -1 1.477 1.729 -9.516 +F6C C16 C16 C CH2 0 3.455 -6.972 -7.692 +F6C C17 C17 C CH2 0 3.510 -8.485 -7.385 +F6C C18 C18 C CH1 0 4.195 -8.925 -6.060 +F6C C19 C19 C CH3 0 5.259 -10.019 -6.275 +F6C C20 C20 C CH3 0 3.181 -9.344 -4.976 +F6C H1 H1 H H 0 0.110 7.594 -3.341 +F6C H2 H2 H H 0 -1.188 6.929 -3.899 +F6C H3 H3 H H 0 6.309 2.922 -10.960 +F6C H4 H4 H H 0 -0.631 -1.081 -11.385 +F6C H5 H5 H H 0 0.675 -1.496 -12.183 +F6C H6 H6 H H 0 -0.759 4.974 -2.643 +F6C H7 H7 H H 0 -0.910 6.248 -1.709 +F6C H8 H8 H H 0 8.225 3.674 -11.296 +F6C H9 H9 H H 0 8.054 4.813 -10.145 +F6C H10 H10 H H 0 0.014 -3.286 -10.839 +F6C H11 H11 H H 0 0.055 -2.367 -9.542 +F6C H12 H12 H H 0 1.406 -2.744 -10.290 +F6C H13 H13 H H 0 -2.426 4.653 -4.324 +F6C H14 H14 H H 0 -3.719 8.522 -5.250 +F6C H15 H15 H H 0 -4.696 8.244 -4.032 +F6C H16 H16 H H 0 -5.107 7.795 -5.497 +F6C H17 H17 H H 0 3.959 6.510 -6.650 +F6C H18 H18 H H 0 4.399 1.923 -10.855 +F6C H19 H19 H H 0 -1.346 0.111 -9.482 +F6C H20 H20 H H 0 3.627 7.281 -4.500 +F6C H21 H21 H H 0 2.504 7.424 -3.408 +F6C H22 H22 H H 0 2.499 8.377 -4.672 +F6C H23 H23 H H 0 6.017 6.659 -7.371 +F6C H24 H24 H H 0 3.099 -1.337 -11.965 +F6C H25 H25 H H 0 4.188 -0.240 -11.665 +F6C H26 H26 H H 0 3.151 -0.019 -12.841 +F6C H27 H27 H H 0 -4.298 0.768 -7.145 +F6C H28 H28 H H 0 -3.403 -0.116 -8.112 +F6C H29 H29 H H 0 -4.227 1.110 -8.693 +F6C H30 H30 H H 0 3.555 4.672 -2.220 +F6C H31 H31 H H 0 2.955 3.817 -1.016 +F6C H32 H32 H H 0 2.452 2.282 -3.082 +F6C H33 H33 H H 0 5.705 3.572 -2.279 +F6C H34 H34 H H 0 6.322 2.680 -3.421 +F6C H35 H35 H H 0 6.196 2.110 -1.952 +F6C H36 H36 H H 0 3.610 0.254 -3.282 +F6C H37 H37 H H 0 5.177 0.234 -3.203 +F6C H38 H38 H H 0 4.399 1.594 -5.448 +F6C H39 H39 H H 0 3.672 0.191 -5.395 +F6C H40 H40 H H 0 5.992 -0.738 -5.175 +F6C H41 H41 H H 0 6.454 0.671 -5.713 +F6C H42 H42 H H 0 4.577 -0.358 -7.427 +F6C H43 H43 H H 0 6.146 0.088 -9.127 +F6C H44 H44 H H 0 7.277 0.318 -8.039 +F6C H45 H45 H H 0 6.049 1.317 -8.131 +F6C H46 H46 H H 0 5.920 -2.457 -6.584 +F6C H47 H47 H H 0 6.656 -2.114 -7.938 +F6C H48 H48 H H 0 4.373 -2.186 -8.946 +F6C H49 H49 H H 0 3.957 -2.920 -7.608 +F6C H50 H50 H H 0 5.641 -4.609 -8.166 +F6C H51 H51 H H 0 5.741 -3.927 -9.588 +F6C H52 H52 H H 0 3.147 -4.718 -8.868 +F6C H53 H53 H H 0 2.908 -5.329 -11.129 +F6C H54 H54 H H 0 4.452 -5.066 -11.381 +F6C H55 H55 H H 0 3.488 -3.858 -11.025 +F6C H56 H56 H H 0 5.076 -6.747 -8.961 +F6C H57 H57 H H 0 3.736 -7.065 -9.737 +F6C H58 H58 H H 0 2.510 -6.705 -7.718 +F6C H59 H59 H H 0 3.870 -6.473 -6.954 +F6C H60 H60 H H 0 3.966 -8.932 -8.133 +F6C H61 H61 H H 0 2.586 -8.819 -7.384 +F6C H62 H62 H H 0 4.681 -8.141 -5.696 +F6C H63 H63 H H 0 5.684 -10.238 -5.428 +F6C H64 H64 H H 0 5.934 -9.698 -6.897 +F6C H65 H65 H H 0 4.840 -10.818 -6.641 +F6C H66 H66 H H 0 2.675 -10.117 -5.281 +F6C H67 H67 H H 0 2.569 -8.609 -4.801 +F6C H68 H68 H H 0 3.651 -9.569 -4.154 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +F6C CAA C(C[5a]C[5a]2)(CCHH)(H)2 +F6C CAB C(C[5a]C[5a]2)(CHH)(H) +F6C CAC C(C[5a]C[5a]2)(CH3)(H)2 +F6C CAD C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(O){1|C<4>,1|N<2>,2|C<3>} +F6C NA N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C){1|C<3>,3|C<4>} +F6C CBA C(CC[5a]HH)(COO)(H)2 +F6C CBB C(CC[5a]H)(H)2 +F6C CBC C(CC[5a]HH)(H)3 +F6C CBD C[5](C[5]C[5,5a]C[5a])(C[5]C[5,5a]O)(COO)(H){2|C<3>,2|N<2>} +F6C NB N[5a](C[5a]C[5a]C)2{2|C<3>} +F6C OBD O(C[5]C[5,5a]C[5]) +F6C CGA C(CCHH)(OC)(O) +F6C CGD C(C[5]C[5]2H)(OC)(O) +F6C ND N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +F6C CED C(OC)(H)3 +F6C CHA C[5](C[5,5a]C[5,5a]N[5a])(C[5a]C[5a]N[5a])(C[5]C[5]CH){1|C<4>,1|O<1>,4|C<3>} +F6C CHB C(C[5a]C[5a]N[5a])2(H) +F6C CHC C(C[5a]C[5a]N[5a])2(H) +F6C CHD C(C[5a]C[5a]N[5a])2(H) +F6C CMA C(C[5a]C[5a]2)(H)3 +F6C CMB C(C[5a]C[5a]2)(H)(O) +F6C CMC C(C[5a]C[5a]2)(H)3 +F6C CMD C(C[5a]C[5,5a]C[5a])(H)3 +F6C OMB O(CC[5a]H) +F6C C1 C(CCH)(OC)(H)2 +F6C C1A C[5a](C[5]C[5,5a]C[5])(C[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,4|C<3>} +F6C C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +F6C C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +F6C C1D C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5a]H){2|C<3>} +F6C O1A O(CCO) +F6C O1D O(CC[5]O) +F6C C2 C(CHHO)(CCC)(H) +F6C C2A C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(CCHH){1|C<4>,2|C<3>} +F6C C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CHO){1|C<3>} +F6C C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +F6C C2D C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} +F6C O2A O(CCHH)(CCO) +F6C O2D O(CC[5]O)(CH3) +F6C C3 C(CCHH)(CH3)(CCH) +F6C C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +F6C C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +F6C C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +F6C C3D C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){1|H<1>,3|C<3>} +F6C C4 C(CCC)(H)3 +F6C C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +F6C C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +F6C C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +F6C C4D C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[5a]C[5])(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,1|O<1>,3|C<3>} +F6C C5 C(CCHH)(CCC)(H)2 +F6C C6 C(CCHH)2(H)2 +F6C C7 C(CCCH)(CCHH)(H)2 +F6C C8 C(CCHH)2(CH3)(H) +F6C C9 C(CCCH)(H)3 +F6C C10 C(CCCH)(CCHH)(H)2 +F6C C11 C(CCHH)2(H)2 +F6C C12 C(CCCH)(CCHH)(H)2 +F6C C13 C(CCHH)2(CH3)(H) +F6C C14 C(CCCH)(H)3 +F6C C15 C(CCCH)(CCHH)(H)2 +F6C NC N[5a](C[5a]C[5a]C)2{2|C<4>} +F6C C16 C(CCHH)2(H)2 +F6C C17 C(CCCH)(CCHH)(H)2 +F6C C18 C(CCHH)(CH3)2(H) +F6C C19 C(CCCH)(H)3 +F6C C20 C(CCCH)(H)3 +F6C H1 H(CC[5a]CH) +F6C H2 H(CC[5a]CH) +F6C H3 H(CC[5a]C) +F6C H4 H(CC[5a]CH) +F6C H5 H(CC[5a]CH) +F6C H6 H(CCCH) +F6C H7 H(CCCH) +F6C H8 H(CCH) +F6C H9 H(CCH) +F6C H10 H(CCHH) +F6C H11 H(CCHH) +F6C H12 H(CCHH) +F6C H13 H(C[5]C[5]2C) +F6C H14 H(CHHO) +F6C H15 H(CHHO) +F6C H16 H(CHHO) +F6C H17 H(CC[5a]2) +F6C H18 H(CC[5a]2) +F6C H19 H(CC[5a]2) +F6C H20 H(CC[5a]HH) +F6C H21 H(CC[5a]HH) +F6C H22 H(CC[5a]HH) +F6C H23 H(CC[5a]O) +F6C H24 H(CC[5a]HH) +F6C H25 H(CC[5a]HH) +F6C H26 H(CC[5a]HH) +F6C H27 H(CC[5a]HH) +F6C H28 H(CC[5a]HH) +F6C H29 H(CC[5a]HH) +F6C H30 H(CCHO) +F6C H31 H(CCHO) +F6C H32 H(CCC) +F6C H33 H(CCHH) +F6C H34 H(CCHH) +F6C H35 H(CCHH) +F6C H36 H(CCCH) +F6C H37 H(CCCH) +F6C H38 H(CCCH) +F6C H39 H(CCCH) +F6C H40 H(CCCH) +F6C H41 H(CCCH) +F6C H42 H(CC3) +F6C H43 H(CCHH) +F6C H44 H(CCHH) +F6C H45 H(CCHH) +F6C H46 H(CCCH) +F6C H47 H(CCCH) +F6C H48 H(CCCH) +F6C H49 H(CCCH) +F6C H50 H(CCCH) +F6C H51 H(CCCH) +F6C H52 H(CC3) +F6C H53 H(CCHH) +F6C H54 H(CCHH) +F6C H55 H(CCHH) +F6C H56 H(CCCH) +F6C H57 H(CCCH) +F6C H58 H(CCCH) +F6C H59 H(CCCH) +F6C H60 H(CCCH) +F6C H61 H(CCCH) +F6C H62 H(CC3) +F6C H63 H(CCHH) +F6C H64 H(CCHH) +F6C H65 H(CCHH) +F6C H66 H(CCHH) +F6C H67 H(CCHH) +F6C H68 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +F6C NA MG SINGLE n 2.13 0.09 2.13 0.09 +F6C NB MG SINGLE n 2.13 0.09 2.13 0.09 +F6C ND MG SINGLE n 2.13 0.09 2.13 0.09 +F6C NC MG SINGLE n 2.13 0.09 2.13 0.09 +F6C CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +F6C CAA C2A SINGLE n 1.501 0.0100 1.501 0.0100 +F6C CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +F6C CAB C3B SINGLE n 1.463 0.0148 1.463 0.0148 +F6C CAC CBC SINGLE n 1.522 0.0170 1.522 0.0170 +F6C CAC C3C SINGLE n 1.502 0.0103 1.502 0.0103 +F6C CAD CBD SINGLE n 1.530 0.0200 1.530 0.0200 +F6C CAD OBD DOUBLE n 1.223 0.0100 1.223 0.0100 +F6C CAD C3D SINGLE n 1.467 0.0164 1.467 0.0164 +F6C NA C1A SINGLE y 1.385 0.0100 1.385 0.0100 +F6C NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +F6C CBA CGA SINGLE n 1.502 0.0100 1.502 0.0100 +F6C CBD CGD SINGLE n 1.519 0.0196 1.519 0.0196 +F6C CBD CHA SINGLE n 1.493 0.0200 1.493 0.0200 +F6C NB C1B DOUBLE y 1.388 0.0142 1.388 0.0142 +F6C NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +F6C CGA O1A DOUBLE n 1.205 0.0181 1.205 0.0181 +F6C CGA O2A SINGLE n 1.343 0.0157 1.343 0.0157 +F6C CGD O1D DOUBLE n 1.200 0.0109 1.200 0.0109 +F6C CGD O2D SINGLE n 1.331 0.0167 1.331 0.0167 +F6C ND C1D SINGLE y 1.388 0.0200 1.388 0.0200 +F6C ND C4D DOUBLE y 1.322 0.0200 1.322 0.0200 +F6C CED O2D SINGLE n 1.449 0.0100 1.449 0.0100 +F6C CHA C1A DOUBLE n 1.456 0.0115 1.456 0.0115 +F6C CHA C4D SINGLE n 1.462 0.0200 1.462 0.0200 +F6C CHB C1B SINGLE n 1.407 0.0200 1.407 0.0200 +F6C CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +F6C CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +F6C CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +F6C CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +F6C CHD C4C SINGLE n 1.393 0.0200 1.393 0.0200 +F6C CMA C3A SINGLE n 1.501 0.0106 1.501 0.0106 +F6C CMB OMB DOUBLE n 1.213 0.0100 1.213 0.0100 +F6C CMB C2B SINGLE n 1.448 0.0200 1.448 0.0200 +F6C CMC C2C SINGLE n 1.501 0.0106 1.501 0.0106 +F6C CMD C2D SINGLE n 1.493 0.0100 1.493 0.0100 +F6C C1 C2 SINGLE n 1.481 0.0200 1.481 0.0200 +F6C C1 O2A SINGLE n 1.447 0.0143 1.447 0.0143 +F6C C1A C2A SINGLE y 1.396 0.0200 1.396 0.0200 +F6C C1B C2B SINGLE y 1.388 0.0111 1.388 0.0111 +F6C C1C C2C DOUBLE y 1.361 0.0165 1.361 0.0165 +F6C C1C NC SINGLE y 1.350 0.0200 1.350 0.0200 +F6C C1D C2D SINGLE y 1.403 0.0200 1.403 0.0200 +F6C C2 C3 DOUBLE n 1.330 0.0100 1.330 0.0100 +F6C C2A C3A DOUBLE y 1.398 0.0134 1.398 0.0134 +F6C C2B C3B DOUBLE y 1.415 0.0192 1.415 0.0192 +F6C C2C C3C SINGLE y 1.361 0.0149 1.361 0.0149 +F6C C2D C3D DOUBLE y 1.421 0.0200 1.421 0.0200 +F6C C3 C4 SINGLE n 1.506 0.0100 1.506 0.0100 +F6C C3 C5 SINGLE n 1.510 0.0101 1.510 0.0101 +F6C C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +F6C C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +F6C C3C C4C DOUBLE y 1.374 0.0147 1.374 0.0147 +F6C C3D C4D SINGLE y 1.408 0.0200 1.408 0.0200 +F6C C4C NC SINGLE y 1.350 0.0200 1.350 0.0200 +F6C C5 C6 SINGLE n 1.515 0.0200 1.515 0.0200 +F6C C6 C7 SINGLE n 1.518 0.0200 1.518 0.0200 +F6C C7 C8 SINGLE n 1.516 0.0200 1.516 0.0200 +F6C C8 C9 SINGLE n 1.524 0.0200 1.524 0.0200 +F6C C8 C10 SINGLE n 1.516 0.0200 1.516 0.0200 +F6C C10 C11 SINGLE n 1.531 0.0135 1.531 0.0135 +F6C C11 C12 SINGLE n 1.531 0.0135 1.531 0.0135 +F6C C12 C13 SINGLE n 1.516 0.0200 1.516 0.0200 +F6C C13 C14 SINGLE n 1.524 0.0200 1.524 0.0200 +F6C C13 C15 SINGLE n 1.516 0.0200 1.516 0.0200 +F6C C15 C16 SINGLE n 1.531 0.0135 1.531 0.0135 +F6C C16 C17 SINGLE n 1.531 0.0135 1.531 0.0135 +F6C C17 C18 SINGLE n 1.508 0.0200 1.508 0.0200 +F6C C18 C19 SINGLE n 1.519 0.0200 1.519 0.0200 +F6C C18 C20 SINGLE n 1.519 0.0200 1.519 0.0200 +F6C CAA H1 SINGLE n 1.092 0.0100 0.983 0.0149 +F6C CAA H2 SINGLE n 1.092 0.0100 0.983 0.0149 +F6C CAB H3 SINGLE n 1.085 0.0150 0.945 0.0100 +F6C CAC H4 SINGLE n 1.092 0.0100 0.985 0.0107 +F6C CAC H5 SINGLE n 1.092 0.0100 0.985 0.0107 +F6C CBA H6 SINGLE n 1.092 0.0100 0.985 0.0125 +F6C CBA H7 SINGLE n 1.092 0.0100 0.985 0.0125 +F6C CBB H8 SINGLE n 1.085 0.0150 0.943 0.0100 +F6C CBB H9 SINGLE n 1.085 0.0150 0.943 0.0100 +F6C CBC H10 SINGLE n 1.092 0.0100 0.975 0.0134 +F6C CBC H11 SINGLE n 1.092 0.0100 0.975 0.0134 +F6C CBC H12 SINGLE n 1.092 0.0100 0.975 0.0134 +F6C CBD H13 SINGLE n 1.092 0.0100 0.986 0.0145 +F6C CED H14 SINGLE n 1.092 0.0100 0.971 0.0163 +F6C CED H15 SINGLE n 1.092 0.0100 0.971 0.0163 +F6C CED H16 SINGLE n 1.092 0.0100 0.971 0.0163 +F6C CHB H17 SINGLE n 1.085 0.0150 0.948 0.0107 +F6C CHC H18 SINGLE n 1.085 0.0150 0.948 0.0107 +F6C CHD H19 SINGLE n 1.085 0.0150 0.948 0.0107 +F6C CMA H20 SINGLE n 1.092 0.0100 0.971 0.0135 +F6C CMA H21 SINGLE n 1.092 0.0100 0.971 0.0135 +F6C CMA H22 SINGLE n 1.092 0.0100 0.971 0.0135 +F6C CMB H23 SINGLE n 1.085 0.0150 0.944 0.0188 +F6C CMC H24 SINGLE n 1.092 0.0100 0.971 0.0135 +F6C CMC H25 SINGLE n 1.092 0.0100 0.971 0.0135 +F6C CMC H26 SINGLE n 1.092 0.0100 0.971 0.0135 +F6C CMD H27 SINGLE n 1.092 0.0100 0.972 0.0113 +F6C CMD H28 SINGLE n 1.092 0.0100 0.972 0.0113 +F6C CMD H29 SINGLE n 1.092 0.0100 0.972 0.0113 +F6C C1 H30 SINGLE n 1.092 0.0100 0.982 0.0200 +F6C C1 H31 SINGLE n 1.092 0.0100 0.982 0.0200 +F6C C2 H32 SINGLE n 1.085 0.0150 0.943 0.0155 +F6C C4 H33 SINGLE n 1.092 0.0100 0.969 0.0191 +F6C C4 H34 SINGLE n 1.092 0.0100 0.969 0.0191 +F6C C4 H35 SINGLE n 1.092 0.0100 0.969 0.0191 +F6C C5 H36 SINGLE n 1.092 0.0100 0.977 0.0121 +F6C C5 H37 SINGLE n 1.092 0.0100 0.977 0.0121 +F6C C6 H38 SINGLE n 1.092 0.0100 0.982 0.0161 +F6C C6 H39 SINGLE n 1.092 0.0100 0.982 0.0161 +F6C C7 H40 SINGLE n 1.092 0.0100 0.982 0.0111 +F6C C7 H41 SINGLE n 1.092 0.0100 0.982 0.0111 +F6C C8 H42 SINGLE n 1.092 0.0100 0.994 0.0103 +F6C C9 H43 SINGLE n 1.092 0.0100 0.972 0.0156 +F6C C9 H44 SINGLE n 1.092 0.0100 0.972 0.0156 +F6C C9 H45 SINGLE n 1.092 0.0100 0.972 0.0156 +F6C C10 H46 SINGLE n 1.092 0.0100 0.982 0.0111 +F6C C10 H47 SINGLE n 1.092 0.0100 0.982 0.0111 +F6C C11 H48 SINGLE n 1.092 0.0100 0.982 0.0163 +F6C C11 H49 SINGLE n 1.092 0.0100 0.982 0.0163 +F6C C12 H50 SINGLE n 1.092 0.0100 0.982 0.0111 +F6C C12 H51 SINGLE n 1.092 0.0100 0.982 0.0111 +F6C C13 H52 SINGLE n 1.092 0.0100 0.994 0.0103 +F6C C14 H53 SINGLE n 1.092 0.0100 0.972 0.0156 +F6C C14 H54 SINGLE n 1.092 0.0100 0.972 0.0156 +F6C C14 H55 SINGLE n 1.092 0.0100 0.972 0.0156 +F6C C15 H56 SINGLE n 1.092 0.0100 0.982 0.0111 +F6C C15 H57 SINGLE n 1.092 0.0100 0.982 0.0111 +F6C C16 H58 SINGLE n 1.092 0.0100 0.982 0.0163 +F6C C16 H59 SINGLE n 1.092 0.0100 0.982 0.0163 +F6C C17 H60 SINGLE n 1.092 0.0100 0.982 0.0111 +F6C C17 H61 SINGLE n 1.092 0.0100 0.982 0.0111 +F6C C18 H62 SINGLE n 1.092 0.0100 0.992 0.0164 +F6C C19 H63 SINGLE n 1.092 0.0100 0.972 0.0156 +F6C C19 H64 SINGLE n 1.092 0.0100 0.972 0.0156 +F6C C19 H65 SINGLE n 1.092 0.0100 0.972 0.0156 +F6C C20 H66 SINGLE n 1.092 0.0100 0.972 0.0156 +F6C C20 H67 SINGLE n 1.092 0.0100 0.972 0.0156 +F6C C20 H68 SINGLE n 1.092 0.0100 0.972 0.0156 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +F6C MG NA C1A 126.7500 5.0 +F6C MG NA C4A 126.7500 5.0 +F6C MG NB C1B 126.9645 5.0 +F6C MG NB C4B 126.9645 5.0 +F6C MG ND C1D 127.2065 5.0 +F6C MG ND C4D 127.2065 5.0 +F6C MG NC C1C 127.3755 5.0 +F6C MG NC C4C 127.3755 5.0 +F6C CBA CAA C2A 114.394 2.00 +F6C CBA CAA H1 108.631 1.50 +F6C CBA CAA H2 108.631 1.50 +F6C C2A CAA H1 109.035 1.50 +F6C C2A CAA H2 109.035 1.50 +F6C H1 CAA H2 107.419 2.31 +F6C CBB CAB C3B 127.109 3.00 +F6C CBB CAB H3 116.872 2.59 +F6C C3B CAB H3 116.019 1.61 +F6C CBC CAC C3C 112.705 1.50 +F6C CBC CAC H4 108.996 1.50 +F6C CBC CAC H5 108.996 1.50 +F6C C3C CAC H4 109.068 1.50 +F6C C3C CAC H5 109.068 1.50 +F6C H4 CAC H5 107.849 1.50 +F6C CBD CAD OBD 122.928 1.50 +F6C CBD CAD C3D 106.575 1.50 +F6C OBD CAD C3D 130.496 1.50 +F6C C1A NA C4A 106.500 1.50 +F6C CAA CBA CGA 113.785 2.65 +F6C CAA CBA H6 108.790 1.50 +F6C CAA CBA H7 108.790 1.50 +F6C CGA CBA H6 109.053 1.50 +F6C CGA CBA H7 109.053 1.50 +F6C H6 CBA H7 107.505 1.50 +F6C CAB CBB H8 119.970 1.50 +F6C CAB CBB H9 119.970 1.50 +F6C H8 CBB H9 120.061 1.50 +F6C CAC CBC H10 109.532 1.50 +F6C CAC CBC H11 109.532 1.50 +F6C CAC CBC H12 109.532 1.50 +F6C H10 CBC H11 109.323 2.47 +F6C H10 CBC H12 109.323 2.47 +F6C H11 CBC H12 109.323 2.47 +F6C CAD CBD CGD 108.936 3.00 +F6C CAD CBD CHA 104.366 1.50 +F6C CAD CBD H13 112.478 3.00 +F6C CGD CBD CHA 112.645 1.50 +F6C CGD CBD H13 108.862 1.97 +F6C CHA CBD H13 109.295 1.50 +F6C C1B NB C4B 106.071 3.00 +F6C CBA CGA O1A 125.323 1.50 +F6C CBA CGA O2A 111.612 3.00 +F6C O1A CGA O2A 123.065 1.56 +F6C CBD CGD O1D 124.240 1.50 +F6C CBD CGD O2D 111.943 1.50 +F6C O1D CGD O2D 123.817 1.75 +F6C C1D ND C4D 105.587 1.50 +F6C O2D CED H14 109.385 1.50 +F6C O2D CED H15 109.385 1.50 +F6C O2D CED H16 109.385 1.50 +F6C H14 CED H15 109.526 2.98 +F6C H14 CED H16 109.526 2.98 +F6C H15 CED H16 109.526 2.98 +F6C CBD CHA C1A 123.255 3.00 +F6C CBD CHA C4D 108.933 1.50 +F6C C1A CHA C4D 127.812 3.00 +F6C C1B CHB C4A 124.237 3.00 +F6C C1B CHB H17 117.882 3.00 +F6C C4A CHB H17 117.882 3.00 +F6C C1C CHC C4B 124.237 3.00 +F6C C1C CHC H18 117.882 3.00 +F6C C4B CHC H18 117.882 3.00 +F6C C1D CHD C4C 124.237 3.00 +F6C C1D CHD H19 117.882 3.00 +F6C C4C CHD H19 117.882 3.00 +F6C C3A CMA H20 109.572 1.50 +F6C C3A CMA H21 109.572 1.50 +F6C C3A CMA H22 109.572 1.50 +F6C H20 CMA H21 109.322 1.87 +F6C H20 CMA H22 109.322 1.87 +F6C H21 CMA H22 109.322 1.87 +F6C OMB CMB C2B 125.241 2.01 +F6C OMB CMB H23 117.560 1.50 +F6C C2B CMB H23 117.196 1.50 +F6C C2C CMC H24 109.572 1.50 +F6C C2C CMC H25 109.572 1.50 +F6C C2C CMC H26 109.572 1.50 +F6C H24 CMC H25 109.322 1.87 +F6C H24 CMC H26 109.322 1.87 +F6C H25 CMC H26 109.322 1.87 +F6C C2D CMD H27 109.553 1.50 +F6C C2D CMD H28 109.553 1.50 +F6C C2D CMD H29 109.553 1.50 +F6C H27 CMD H28 109.464 1.50 +F6C H27 CMD H29 109.464 1.50 +F6C H28 CMD H29 109.464 1.50 +F6C C2 C1 O2A 109.743 3.00 +F6C C2 C1 H30 109.744 1.70 +F6C C2 C1 H31 109.744 1.70 +F6C O2A C1 H30 109.337 1.50 +F6C O2A C1 H31 109.337 1.50 +F6C H30 C1 H31 108.530 1.50 +F6C NA C1A CHA 124.109 3.00 +F6C NA C1A C2A 108.803 1.50 +F6C CHA C1A C2A 127.088 3.00 +F6C NB C1B CHB 121.619 3.00 +F6C NB C1B C2B 109.569 2.29 +F6C CHB C1B C2B 128.811 3.00 +F6C CHC C1C C2C 128.506 3.00 +F6C CHC C1C NC 122.751 3.00 +F6C C2C C1C NC 108.743 1.50 +F6C ND C1D CHD 122.485 3.00 +F6C ND C1D C2D 109.276 1.50 +F6C CHD C1D C2D 128.239 3.00 +F6C C1 C2 C3 126.687 1.50 +F6C C1 C2 H32 116.859 3.00 +F6C C3 C2 H32 116.454 1.50 +F6C CAA C2A C1A 125.388 3.00 +F6C CAA C2A C3A 126.743 3.00 +F6C C1A C2A C3A 107.869 3.00 +F6C CMB C2B C1B 127.271 3.00 +F6C CMB C2B C3B 125.334 3.00 +F6C C1B C2B C3B 107.395 3.00 +F6C CMC C2C C1C 126.624 1.50 +F6C CMC C2C C3C 124.744 3.00 +F6C C1C C2C C3C 108.632 3.00 +F6C CMD C2D C1D 126.185 3.00 +F6C CMD C2D C3D 125.941 2.54 +F6C C1D C2D C3D 107.874 3.00 +F6C CGA O2A C1 116.186 3.00 +F6C CGD O2D CED 116.110 1.50 +F6C C2 C3 C4 123.136 3.00 +F6C C2 C3 C5 121.464 3.00 +F6C C4 C3 C5 115.400 1.50 +F6C CMA C3A C2A 124.626 2.45 +F6C CMA C3A C4A 127.805 1.50 +F6C C2A C3A C4A 107.569 3.00 +F6C CAB C3B C2B 125.758 3.00 +F6C CAB C3B C4B 126.847 3.00 +F6C C2B C3B C4B 107.395 3.00 +F6C CAC C3C C2C 125.891 1.50 +F6C CAC C3C C4C 125.476 3.00 +F6C C2C C3C C4C 108.632 3.00 +F6C CAD C3D C2D 143.145 2.44 +F6C CAD C3D C4D 108.502 3.00 +F6C C2D C3D C4D 108.353 3.00 +F6C C3 C4 H33 109.593 1.50 +F6C C3 C4 H34 109.593 1.50 +F6C C3 C4 H35 109.593 1.50 +F6C H33 C4 H34 109.310 2.16 +F6C H33 C4 H35 109.310 2.16 +F6C H34 C4 H35 109.310 2.16 +F6C NA C4A CHB 122.493 3.00 +F6C NA C4A C3A 109.259 1.50 +F6C CHB C4A C3A 128.248 3.00 +F6C NB C4B CHC 121.619 3.00 +F6C NB C4B C3B 109.569 2.29 +F6C CHC C4B C3B 128.811 3.00 +F6C CHD C4C C3C 128.506 3.00 +F6C CHD C4C NC 122.751 3.00 +F6C C3C C4C NC 108.743 1.50 +F6C ND C4D CHA 138.251 3.00 +F6C ND C4D C3D 108.910 3.00 +F6C CHA C4D C3D 112.839 3.00 +F6C C3 C5 C6 113.665 2.18 +F6C C3 C5 H36 108.787 1.50 +F6C C3 C5 H37 108.787 1.50 +F6C C6 C5 H36 108.443 1.50 +F6C C6 C5 H37 108.443 1.50 +F6C H36 C5 H37 107.670 1.50 +F6C C5 C6 C7 113.945 2.56 +F6C C5 C6 H38 108.455 2.25 +F6C C5 C6 H39 108.455 2.25 +F6C C7 C6 H38 108.686 1.50 +F6C C7 C6 H39 108.686 1.50 +F6C H38 C6 H39 107.566 1.82 +F6C C6 C7 C8 113.555 1.50 +F6C C6 C7 H40 108.411 1.50 +F6C C6 C7 H41 108.411 1.50 +F6C C8 C7 H40 108.535 1.50 +F6C C8 C7 H41 108.535 1.50 +F6C H40 C7 H41 107.516 1.50 +F6C C7 C8 C9 111.582 1.50 +F6C C7 C8 C10 112.181 3.00 +F6C C7 C8 H42 106.964 2.50 +F6C C9 C8 C10 111.582 1.50 +F6C C9 C8 H42 108.047 1.59 +F6C C10 C8 H42 106.964 2.50 +F6C C8 C9 H43 109.709 1.50 +F6C C8 C9 H44 109.709 1.50 +F6C C8 C9 H45 109.709 1.50 +F6C H43 C9 H44 109.390 1.50 +F6C H43 C9 H45 109.390 1.50 +F6C H44 C9 H45 109.390 1.50 +F6C C8 C10 C11 113.555 1.50 +F6C C8 C10 H46 108.535 1.50 +F6C C8 C10 H47 108.535 1.50 +F6C C11 C10 H46 108.411 1.50 +F6C C11 C10 H47 108.411 1.50 +F6C H46 C10 H47 107.516 1.50 +F6C C10 C11 C12 114.412 3.00 +F6C C10 C11 H48 108.686 1.50 +F6C C10 C11 H49 108.686 1.50 +F6C C12 C11 H48 108.686 1.50 +F6C C12 C11 H49 108.686 1.50 +F6C H48 C11 H49 107.566 1.82 +F6C C11 C12 C13 113.555 1.50 +F6C C11 C12 H50 108.411 1.50 +F6C C11 C12 H51 108.411 1.50 +F6C C13 C12 H50 108.535 1.50 +F6C C13 C12 H51 108.535 1.50 +F6C H50 C12 H51 107.516 1.50 +F6C C12 C13 C14 111.582 1.50 +F6C C12 C13 C15 112.181 3.00 +F6C C12 C13 H52 106.964 2.50 +F6C C14 C13 C15 111.582 1.50 +F6C C14 C13 H52 108.047 1.59 +F6C C15 C13 H52 106.964 2.50 +F6C C13 C14 H53 109.709 1.50 +F6C C13 C14 H54 109.709 1.50 +F6C C13 C14 H55 109.709 1.50 +F6C H53 C14 H54 109.390 1.50 +F6C H53 C14 H55 109.390 1.50 +F6C H54 C14 H55 109.390 1.50 +F6C C13 C15 C16 113.555 1.50 +F6C C13 C15 H56 108.535 1.50 +F6C C13 C15 H57 108.535 1.50 +F6C C16 C15 H56 108.411 1.50 +F6C C16 C15 H57 108.411 1.50 +F6C H56 C15 H57 107.516 1.50 +F6C C1C NC C4C 105.249 3.00 +F6C C15 C16 C17 114.412 3.00 +F6C C15 C16 H58 108.686 1.50 +F6C C15 C16 H59 108.686 1.50 +F6C C17 C16 H58 108.686 1.50 +F6C C17 C16 H59 108.686 1.50 +F6C H58 C16 H59 107.566 1.82 +F6C C16 C17 C18 115.401 1.50 +F6C C16 C17 H60 108.411 1.50 +F6C C16 C17 H61 108.411 1.50 +F6C C18 C17 H60 108.450 1.50 +F6C C18 C17 H61 108.450 1.50 +F6C H60 C17 H61 107.516 1.50 +F6C C17 C18 C19 111.499 3.00 +F6C C17 C18 C20 111.499 3.00 +F6C C17 C18 H62 107.743 1.50 +F6C C19 C18 C20 110.647 1.82 +F6C C19 C18 H62 107.962 1.81 +F6C C20 C18 H62 107.962 1.81 +F6C C18 C19 H63 109.527 1.50 +F6C C18 C19 H64 109.527 1.50 +F6C C18 C19 H65 109.527 1.50 +F6C H63 C19 H64 109.390 1.50 +F6C H63 C19 H65 109.390 1.50 +F6C H64 C19 H65 109.390 1.50 +F6C C18 C20 H66 109.527 1.50 +F6C C18 C20 H67 109.527 1.50 +F6C C18 C20 H68 109.527 1.50 +F6C H66 C20 H67 109.390 1.50 +F6C H66 C20 H68 109.390 1.50 +F6C H67 C20 H68 109.390 1.50 +F6C NB MG ND 180.0 5.0 +F6C NB MG NC 90.0 5.0 +F6C NB MG NA 90.0 5.0 +F6C ND MG NC 90.0 5.0 +F6C ND MG NA 90.0 5.0 +F6C NC MG NA 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +F6C sp2_sp3_1 C1A C2A CAA CBA -90.000 20.0 6 +F6C sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +F6C sp2_sp2_1 CBA CGA O2A C1 180.000 5.0 2 +F6C sp2_sp2_2 O1D CGD O2D CED 0.000 5.0 2 +F6C const_0 CHD C1D ND C4D 180.000 0.0 1 +F6C const_1 CHA C4D ND C1D 180.000 0.0 1 +F6C sp2_sp3_2 H14 CED O2D CGD -60.000 20.0 3 +F6C sp2_sp2_3 NA C1A CHA CBD 0.000 5.0 2 +F6C sp2_sp2_4 ND C4D CHA CBD 180.000 5.0 1 +F6C sp2_sp2_5 NB C1B CHB C4A 0.000 5.0 2 +F6C sp2_sp2_6 NA C4A CHB C1B 0.000 5.0 2 +F6C sp2_sp2_7 C2C C1C CHC C4B 180.000 5.0 2 +F6C sp2_sp2_8 NB C4B CHC C1C 0.000 5.0 2 +F6C sp2_sp2_9 ND C1D CHD C4C 0.000 5.0 2 +F6C sp2_sp2_10 C3C C4C CHD C1D 180.000 5.0 2 +F6C sp2_sp3_3 C2A C3A CMA H20 150.000 20.0 6 +F6C sp2_sp2_11 C2B C3B CAB CBB 180.000 5.0 2 +F6C sp2_sp2_12 C3B CAB CBB H8 180.000 5.0 2 +F6C sp2_sp2_13 C1B C2B CMB OMB 180.000 5.0 2 +F6C sp2_sp3_4 C1C C2C CMC H24 150.000 20.0 6 +F6C sp2_sp3_5 C1D C2D CMD H27 150.000 20.0 6 +F6C sp2_sp3_6 C3 C2 C1 O2A 120.000 20.0 6 +F6C sp2_sp3_7 C2 C1 O2A CGA 180.000 20.0 3 +F6C const_2 NA C1A C2A CAA 180.000 0.0 1 +F6C const_3 CHB C1B C2B CMB 0.000 0.0 1 +F6C const_4 CHC C1C C2C CMC 0.000 0.0 1 +F6C const_5 CHC C1C NC C4C 180.000 0.0 1 +F6C const_6 CHD C1D C2D CMD 0.000 0.0 1 +F6C sp2_sp3_8 C2C C3C CAC CBC -90.000 20.0 6 +F6C sp3_sp3_2 C3C CAC CBC H10 180.000 10.0 3 +F6C sp2_sp2_14 C1 C2 C3 C4 0.000 5.0 2 +F6C const_7 CAA C2A C3A CMA 0.000 0.0 1 +F6C const_8 CMB C2B C3B CAB 0.000 0.0 1 +F6C const_9 CMC C2C C3C CAC 0.000 0.0 1 +F6C const_10 CMD C2D C3D CAD 0.000 0.0 1 +F6C sp2_sp3_9 C2 C3 C4 H33 0.000 20.0 6 +F6C sp2_sp3_10 C2 C3 C5 C6 120.000 20.0 6 +F6C const_11 CMA C3A C4A CHB 0.000 0.0 1 +F6C sp2_sp2_15 C2D C3D CAD OBD 0.000 5.0 1 +F6C sp2_sp3_11 OBD CAD CBD CGD -60.000 20.0 6 +F6C const_12 CAB C3B C4B CHC 0.000 0.0 1 +F6C const_13 CAC C3C C4C CHD 0.000 0.0 1 +F6C const_14 CAD C3D C4D ND 180.000 0.0 1 +F6C const_15 CHD C4C NC C1C 180.000 0.0 1 +F6C sp3_sp3_3 C3 C5 C6 C7 180.000 10.0 3 +F6C sp3_sp3_4 C5 C6 C7 C8 180.000 10.0 3 +F6C const_16 CHA C1A NA C4A 180.000 0.0 1 +F6C const_17 CHB C4A NA C1A 180.000 0.0 1 +F6C sp3_sp3_5 C6 C7 C8 C9 180.000 10.0 3 +F6C sp3_sp3_6 C7 C8 C9 H43 180.000 10.0 3 +F6C sp3_sp3_7 C11 C10 C8 C7 180.000 10.0 3 +F6C sp3_sp3_8 C8 C10 C11 C12 180.000 10.0 3 +F6C sp3_sp3_9 C10 C11 C12 C13 180.000 10.0 3 +F6C sp3_sp3_10 C11 C12 C13 C14 180.000 10.0 3 +F6C sp3_sp3_11 C12 C13 C14 H53 180.000 10.0 3 +F6C sp3_sp3_12 C12 C13 C15 C16 180.000 10.0 3 +F6C sp3_sp3_13 C13 C15 C16 C17 180.000 10.0 3 +F6C sp2_sp3_12 O1A CGA CBA CAA 120.000 20.0 6 +F6C sp3_sp3_14 C15 C16 C17 C18 180.000 10.0 3 +F6C sp3_sp3_15 C16 C17 C18 C19 -60.000 10.0 3 +F6C sp3_sp3_16 C17 C18 C19 H63 180.000 10.0 3 +F6C sp3_sp3_17 C17 C18 C20 H66 60.000 10.0 3 +F6C sp2_sp3_13 O1D CGD CBD CAD 0.000 20.0 6 +F6C sp2_sp3_14 C1A CHA CBD CGD -60.000 20.0 6 +F6C const_18 CHB C1B NB C4B 180.000 0.0 1 +F6C const_19 CHC C4B NB C1B 180.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +F6C chir_1 CBD CGD CAD CHA negative +F6C chir_2 C8 C7 C10 C9 positive +F6C chir_3 C13 C12 C15 C14 positive +F6C chir_4 C18 C17 C19 C20 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +F6C plan-17 MG 0.060 +F6C plan-17 NA 0.060 +F6C plan-17 C1A 0.060 +F6C plan-17 C4A 0.060 +F6C plan-18 MG 0.060 +F6C plan-18 NB 0.060 +F6C plan-18 C1B 0.060 +F6C plan-18 C4B 0.060 +F6C plan-19 MG 0.060 +F6C plan-19 ND 0.060 +F6C plan-19 C1D 0.060 +F6C plan-19 C4D 0.060 +F6C plan-20 MG 0.060 +F6C plan-20 NC 0.060 +F6C plan-20 C1C 0.060 +F6C plan-20 C4C 0.060 +F6C plan-1 C1D 0.020 +F6C plan-1 C2D 0.020 +F6C plan-1 C3D 0.020 +F6C plan-1 C4D 0.020 +F6C plan-1 CAD 0.020 +F6C plan-1 CHA 0.020 +F6C plan-1 CHD 0.020 +F6C plan-1 CMD 0.020 +F6C plan-1 ND 0.020 +F6C plan-2 C1A 0.020 +F6C plan-2 C2A 0.020 +F6C plan-2 C3A 0.020 +F6C plan-2 C4A 0.020 +F6C plan-2 CAA 0.020 +F6C plan-2 CHA 0.020 +F6C plan-2 CHB 0.020 +F6C plan-2 CMA 0.020 +F6C plan-2 NA 0.020 +F6C plan-3 C1B 0.020 +F6C plan-3 C2B 0.020 +F6C plan-3 C3B 0.020 +F6C plan-3 C4B 0.020 +F6C plan-3 CAB 0.020 +F6C plan-3 CHB 0.020 +F6C plan-3 CHC 0.020 +F6C plan-3 CMB 0.020 +F6C plan-3 NB 0.020 +F6C plan-4 C1C 0.020 +F6C plan-4 C2C 0.020 +F6C plan-4 C3C 0.020 +F6C plan-4 C4C 0.020 +F6C plan-4 CAC 0.020 +F6C plan-4 CHC 0.020 +F6C plan-4 CHD 0.020 +F6C plan-4 CMC 0.020 +F6C plan-4 NC 0.020 +F6C plan-5 C3B 0.020 +F6C plan-5 CAB 0.020 +F6C plan-5 CBB 0.020 +F6C plan-5 H3 0.020 +F6C plan-6 C3D 0.020 +F6C plan-6 CAD 0.020 +F6C plan-6 CBD 0.020 +F6C plan-6 OBD 0.020 +F6C plan-7 CAB 0.020 +F6C plan-7 CBB 0.020 +F6C plan-7 H8 0.020 +F6C plan-7 H9 0.020 +F6C plan-8 CBA 0.020 +F6C plan-8 CGA 0.020 +F6C plan-8 O1A 0.020 +F6C plan-8 O2A 0.020 +F6C plan-9 CBD 0.020 +F6C plan-9 CGD 0.020 +F6C plan-9 O1D 0.020 +F6C plan-9 O2D 0.020 +F6C plan-10 C1A 0.020 +F6C plan-10 C4D 0.020 +F6C plan-10 CBD 0.020 +F6C plan-10 CHA 0.020 +F6C plan-11 C1B 0.020 +F6C plan-11 C4A 0.020 +F6C plan-11 CHB 0.020 +F6C plan-11 H17 0.020 +F6C plan-12 C1C 0.020 +F6C plan-12 C4B 0.020 +F6C plan-12 CHC 0.020 +F6C plan-12 H18 0.020 +F6C plan-13 C1D 0.020 +F6C plan-13 C4C 0.020 +F6C plan-13 CHD 0.020 +F6C plan-13 H19 0.020 +F6C plan-14 C2B 0.020 +F6C plan-14 CMB 0.020 +F6C plan-14 H23 0.020 +F6C plan-14 OMB 0.020 +F6C plan-15 C1 0.020 +F6C plan-15 C2 0.020 +F6C plan-15 C3 0.020 +F6C plan-15 H32 0.020 +F6C plan-16 C2 0.020 +F6C plan-16 C3 0.020 +F6C plan-16 C4 0.020 +F6C plan-16 C5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +F6C ring-1 ND YES +F6C ring-1 C1D YES +F6C ring-1 C2D YES +F6C ring-1 C3D YES +F6C ring-1 C4D YES +F6C ring-2 CAD NO +F6C ring-2 CBD NO +F6C ring-2 CHA NO +F6C ring-2 C3D NO +F6C ring-2 C4D NO +F6C ring-3 NA YES +F6C ring-3 C1A YES +F6C ring-3 C2A YES +F6C ring-3 C3A YES +F6C ring-3 C4A YES +F6C ring-4 NB YES +F6C ring-4 C1B YES +F6C ring-4 C2B YES +F6C ring-4 C3B YES +F6C ring-4 C4B YES +F6C ring-5 C1C YES +F6C ring-5 C2C YES +F6C ring-5 C3C YES +F6C ring-5 C4C YES +F6C ring-5 NC YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +F6C acedrg 311 'dictionary generator' +F6C 'acedrg_database' 12 'data source' +F6C rdkit 2019.09.1 'Chemoinformatics tool' +F6C servalcat 0.4.93 'optimization tool' +F6C metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/F6Q.cif b/f/F6Q.cif index c87f37a6c..3946843cd 100644 --- a/f/F6Q.cif +++ b/f/F6Q.cif @@ -7,58 +7,59 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -F6Q F6Q 'N,N-pyridylbenzimidazole derivative-' NON-POLYMER 40 25 . +F6Q F6Q "N,N-pyridylbenzimidazole derivative-Pd complex" NON-POLYMER 39 24 . data_comp_F6Q loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -F6Q CL1 CL CL 0.000 3.012 -0.338 -2.302 -F6Q PD PD PD 0.000 2.535 -0.332 -0.257 -F6Q CL2 CL CL 0.000 4.243 -0.052 0.932 -F6Q NAL N NR5 1.000 1.216 0.903 0.135 -F6Q CAA C CR56 0.000 0.887 2.203 0.145 -F6Q CAF C CR16 0.000 1.554 3.380 -0.215 -F6Q H10 H H 0.000 2.563 3.334 -0.596 -F6Q CAE C CR16 0.000 0.928 4.587 -0.084 -F6Q H9 H H 0.000 1.447 5.491 -0.362 -F6Q CAD C CR16 0.000 -0.369 4.662 0.403 -F6Q H8 H H 0.000 -0.850 5.624 0.501 -F6Q CAC C CR16 0.000 -1.048 3.517 0.763 -F6Q H7 H H 0.000 -2.057 3.582 1.141 -F6Q CAB C CR56 0.000 -0.429 2.280 0.638 -F6Q NAQ N NR6 1.000 1.606 -1.850 0.249 -F6Q CAI C CR16 0.000 1.907 -3.117 0.253 -F6Q H11 H H 0.000 2.881 -3.436 -0.086 -F6Q CAK C CR16 0.000 0.988 -4.060 0.688 -F6Q H12 H H 0.000 1.231 -5.112 0.693 -F6Q CAJ C CR16 0.000 -0.254 -3.612 1.117 -F6Q H13 H H 0.000 -0.996 -4.315 1.463 -F6Q CAR C CR16 0.000 -0.532 -2.264 1.097 -F6Q H14 H H 0.000 -1.497 -1.911 1.430 -F6Q CAH C CR6 0.000 0.436 -1.339 0.644 -F6Q CAG C CR5 0.000 0.240 0.139 0.580 -F6Q NAM N NR5 0.000 -0.816 0.987 0.901 -F6Q CAN C CH2 0.000 -2.117 0.573 1.433 -F6Q H5 H H 0.000 -2.518 1.364 2.067 -F6Q H6 H H 0.000 -1.996 -0.337 2.022 -F6Q CAO C CH2 0.000 -3.081 0.308 0.274 -F6Q H3 H H 0.000 -2.678 -0.483 -0.360 -F6Q H4 H H 0.000 -3.201 1.218 -0.314 -F6Q CAP C CH2 0.000 -4.439 -0.124 0.830 -F6Q H1 H H 0.000 -4.839 0.666 1.464 -F6Q H2 H H 0.000 -4.318 -1.033 1.418 -F6Q SAV S ST 0.000 -5.582 -0.437 -0.543 -F6Q OAU O OS 0.000 -5.181 -1.588 -1.273 -F6Q OAS O OS 0.000 -5.907 0.776 -1.208 -F6Q OAT O OH1 0.000 -6.881 -0.855 0.131 -F6Q H16 H H 0.000 -7.597 -1.058 -0.486 +F6Q PD PD PD PD 2.00 2.863 -0.163 -0.280 +F6Q OAU OAU O O 0 -5.137 -1.583 -1.263 +F6Q SAV SAV S S3 0 -5.688 -0.473 -0.535 +F6Q OAS OAS O O 0 -5.911 0.760 -1.238 +F6Q OAT OAT O OH1 0 -6.942 -0.895 0.179 +F6Q CAP CAP C CH2 0 -4.573 -0.118 0.796 +F6Q CAO CAO C CH2 0 -3.193 0.324 0.315 +F6Q CAN CAN C CH2 0 -2.219 0.705 1.420 +F6Q NAM NAM N NR5 0 -0.875 1.002 0.909 +F6Q CAB CAB C CR56 0 -0.431 2.291 0.637 +F6Q CAC CAC C CR16 0 -1.039 3.540 0.748 +F6Q CAD CAD C CR16 0 -0.288 4.634 0.382 +F6Q CAE CAE C CR16 0 1.022 4.503 -0.079 +F6Q CAF CAF C CR16 0 1.624 3.272 -0.190 +F6Q CAA CAA C CR56 0 0.879 2.151 0.176 +F6Q NAL NAL N NRD5 1 1.224 0.816 0.167 +F6Q CAG CAG C CR5 0 0.171 0.148 0.607 +F6Q CAH CAH C CR6 0 0.418 -1.319 0.638 +F6Q NAQ NAQ N NRD6 1 1.672 -1.654 0.275 +F6Q CAI CAI C CR16 0 1.996 -2.954 0.268 +F6Q CAK CAK C CR16 0 1.122 -3.960 0.599 +F6Q CAJ CAJ C CR16 0 -0.155 -3.617 0.961 +F6Q CAR CAR C CR16 0 -0.518 -2.288 0.979 +F6Q CL2 CL2 CL CL -1 4.636 0.232 1.180 +F6Q CL1 CL1 CL CL -1 3.385 -0.157 -2.551 +F6Q H16 H16 H H 0 -7.584 -1.191 -0.343 +F6Q H1 H1 H H 0 -4.482 -0.910 1.343 +F6Q H2 H2 H H 0 -4.960 0.579 1.345 +F6Q H3 H3 H H 0 -3.299 1.099 -0.292 +F6Q H4 H4 H H 0 -2.792 -0.406 -0.219 +F6Q H5 H5 H H 0 -2.155 -0.030 2.063 +F6Q H6 H6 H H 0 -2.565 1.485 1.899 +F6Q H7 H7 H H 0 -1.922 3.637 1.058 +F6Q H8 H8 H H 0 -0.669 5.492 0.445 +F6Q H9 H9 H H 0 1.505 5.273 -0.320 +F6Q H10 H10 H H 0 2.507 3.186 -0.501 +F6Q H11 H11 H H 0 2.876 -3.186 0.019 +F6Q H12 H12 H H 0 1.395 -4.862 0.578 +F6Q H13 H13 H H 0 -0.780 -4.284 1.194 +F6Q H14 H14 H H 0 -1.387 -2.046 1.224 loop_ _chem_comp_tree.comp_id @@ -66,103 +67,148 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -F6Q CL1 n/a PD START -F6Q PD CL1 NAQ . -F6Q CL2 PD . . -F6Q NAL PD CAA . +F6Q CL1 n/a PD START +F6Q PD CL1 NAQ . +F6Q CL2 PD . . +F6Q NAL PD CAA . F6Q CAA NAL CAB . F6Q CAF CAA CAE . -F6Q H10 CAF . . +F6Q H10 CAF . . F6Q CAE CAF CAD . -F6Q H9 CAE . . +F6Q H9 CAE . . F6Q CAD CAE CAC . -F6Q H8 CAD . . -F6Q CAC CAD H7 . -F6Q H7 CAC . . -F6Q CAB CAA . . -F6Q NAQ PD CAI . +F6Q H8 CAD . . +F6Q CAC CAD H7 . +F6Q H7 CAC . . +F6Q CAB CAA . . +F6Q NAQ PD CAI . F6Q CAI NAQ CAK . -F6Q H11 CAI . . +F6Q H11 CAI . . F6Q CAK CAI CAJ . -F6Q H12 CAK . . +F6Q H12 CAK . . F6Q CAJ CAK CAR . -F6Q H13 CAJ . . +F6Q H13 CAJ . . F6Q CAR CAJ CAH . -F6Q H14 CAR . . +F6Q H14 CAR . . F6Q CAH CAR CAG . F6Q CAG CAH NAM . F6Q NAM CAG CAN . F6Q CAN NAM CAO . -F6Q H5 CAN . . -F6Q H6 CAN . . +F6Q H5 CAN . . +F6Q H6 CAN . . F6Q CAO CAN CAP . -F6Q H3 CAO . . -F6Q H4 CAO . . +F6Q H3 CAO . . +F6Q H4 CAO . . F6Q CAP CAO SAV . -F6Q H1 CAP . . -F6Q H2 CAP . . +F6Q H1 CAP . . +F6Q H2 CAP . . F6Q SAV CAP OAT . -F6Q OAU SAV . . -F6Q OAS SAV . . +F6Q OAU SAV . . +F6Q OAS SAV . . F6Q OAT SAV H16 . -F6Q H16 OAT . END -F6Q NAM CAB . ADD -F6Q CAB CAC . ADD -F6Q NAL CAG . ADD -F6Q CAH NAQ . ADD +F6Q H16 OAT . END +F6Q NAM CAB . ADD +F6Q CAB CAC . ADD +F6Q NAL CAG . ADD +F6Q CAH NAQ . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +F6Q OAU O(SCOO) +F6Q SAV S(CCHH)(OH)(O)2 +F6Q OAS O(SCOO) +F6Q OAT O(SCOO)(H) +F6Q CAP C(CCHH)(SO3)(H)2 +F6Q CAO C(CN[5a]HH)(CHHS)(H)2 +F6Q CAN C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2 +F6Q NAM N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){1|H<1>,1|N<2>,3|C<3>} +F6Q CAB C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>} +F6Q CAC C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +F6Q CAD C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +F6Q CAE C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +F6Q CAF C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,2|C<3>} +F6Q CAA C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>} +F6Q NAL N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|C<4>,1|H<1>,1|N<2>,3|C<3>} +F6Q CAG C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a]){1|H<1>,4|C<3>} +F6Q CAH C[6a](C[5a]N[5a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|C<4>,2|H<1>,3|C<3>} +F6Q NAQ N[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<3>,1|N<2>,1|N<3>,2|H<1>} +F6Q CAI C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +F6Q CAK C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +F6Q CAJ C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +F6Q CAR C[6a](C[6a]C[5a]N[6a])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +F6Q CL2 Cl +F6Q CL1 Cl +F6Q H16 H(OS) +F6Q H1 H(CCHS) +F6Q H2 H(CCHS) +F6Q H3 H(CCCH) +F6Q H4 H(CCCH) +F6Q H5 H(CN[5a]CH) +F6Q H6 H(CN[5a]CH) +F6Q H7 H(C[6a]C[5a,6a]C[6a]) +F6Q H8 H(C[6a]C[6a]2) +F6Q H9 H(C[6a]C[6a]2) +F6Q H10 H(C[6a]C[5a,6a]C[6a]) +F6Q H11 H(C[6a]C[6a]N[6a]) +F6Q H12 H(C[6a]C[6a]2) +F6Q H13 H(C[6a]C[6a]2) +F6Q H14 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -F6Q OAU SAV double 1.421 0.020 1.421 0.020 -F6Q OAS SAV double 1.421 0.020 1.421 0.020 -F6Q OAT SAV single 1.522 0.020 1.522 0.020 -F6Q SAV CAP single 1.814 0.020 1.814 0.020 -F6Q CAP CAO single 1.530 0.020 1.530 0.020 -F6Q CAO CAN single 1.531 0.020 1.531 0.020 -F6Q CAN NAM single 1.465 0.020 1.465 0.020 -F6Q NAM CAB single 1.375 0.020 1.375 0.020 -F6Q NAM CAG single 1.392 0.020 1.392 0.020 -F6Q CAB CAC double 1.389 0.020 1.389 0.020 -F6Q CAB CAA single 1.407 0.020 1.407 0.020 -F6Q CAC CAD single 1.379 0.020 1.379 0.020 -F6Q CAD CAE double 1.387 0.020 1.387 0.020 -F6Q CAE CAF single 1.366 0.020 1.366 0.020 -F6Q CAF CAA double 1.400 0.020 1.400 0.020 -F6Q CAA NAL single 1.341 0.020 1.341 0.020 -F6Q NAL CAG double 1.317 0.020 1.317 0.020 -F6Q NAL PD single 1.849 0.020 1.849 0.020 -F6Q CAG CAH single 1.492 0.020 1.492 0.020 -F6Q CAH NAQ double 1.336 0.020 1.336 0.020 -F6Q CAH CAR single 1.413 0.020 1.413 0.020 -F6Q CAI NAQ single 1.302 0.020 1.302 0.020 -F6Q NAQ PD single 1.850 0.020 1.850 0.020 -F6Q CAK CAI double 1.387 0.020 1.387 0.020 -F6Q CAJ CAK single 1.388 0.020 1.388 0.020 -F6Q CAR CAJ double 1.377 0.020 1.377 0.020 -F6Q CL2 PD single 2.100 0.020 2.100 0.020 -F6Q H1 CAP single 1.089 0.010 0.989 0.005 -F6Q H2 CAP single 1.089 0.010 0.989 0.005 -F6Q H3 CAO single 1.089 0.010 0.989 0.005 -F6Q H4 CAO single 1.089 0.010 0.989 0.005 -F6Q H5 CAN single 1.089 0.010 0.989 0.005 -F6Q H6 CAN single 1.089 0.010 0.989 0.005 -F6Q H7 CAC single 1.082 0.013 0.975 0.010 -F6Q H8 CAD single 1.082 0.013 0.975 0.010 -F6Q H9 CAE single 1.082 0.013 0.975 0.010 -F6Q H10 CAF single 1.082 0.013 0.975 0.010 -F6Q H11 CAI single 1.082 0.013 0.975 0.010 -F6Q H12 CAK single 1.082 0.013 0.975 0.010 -F6Q H13 CAJ single 1.082 0.013 0.975 0.010 -F6Q H14 CAR single 1.082 0.013 0.975 0.010 -F6Q PD CL1 single 2.100 0.020 2.100 0.020 -F6Q H16 OAT single 0.970 0.012 0.839 0.014 +F6Q NAL PD SINGLE n 2.05 0.06 2.05 0.06 +F6Q NAQ PD SINGLE n 2.05 0.06 2.05 0.06 +F6Q CL2 PD SINGLE n 2.33 0.05 2.33 0.05 +F6Q PD CL1 SINGLE n 2.33 0.05 2.33 0.05 +F6Q OAU SAV DOUBLE n 1.437 0.0100 1.437 0.0100 +F6Q SAV OAS DOUBLE n 1.437 0.0100 1.437 0.0100 +F6Q SAV OAT SINGLE n 1.503 0.0200 1.503 0.0200 +F6Q SAV CAP SINGLE n 1.771 0.0100 1.771 0.0100 +F6Q CAP CAO SINGLE n 1.518 0.0200 1.518 0.0200 +F6Q CAO CAN SINGLE n 1.520 0.0100 1.520 0.0100 +F6Q CAN NAM SINGLE n 1.464 0.0100 1.464 0.0100 +F6Q NAM CAB SINGLE y 1.384 0.0100 1.384 0.0100 +F6Q NAM CAG SINGLE y 1.371 0.0116 1.371 0.0116 +F6Q CAB CAC DOUBLE y 1.391 0.0100 1.391 0.0100 +F6Q CAB CAA SINGLE y 1.398 0.0100 1.398 0.0100 +F6Q CAC CAD SINGLE y 1.377 0.0102 1.377 0.0102 +F6Q CAD CAE DOUBLE y 1.396 0.0109 1.396 0.0109 +F6Q CAE CAF SINGLE y 1.375 0.0106 1.375 0.0106 +F6Q CAF CAA DOUBLE y 1.395 0.0100 1.395 0.0100 +F6Q CAA NAL SINGLE y 1.384 0.0115 1.384 0.0115 +F6Q NAL CAG DOUBLE y 1.321 0.0100 1.321 0.0100 +F6Q CAG CAH SINGLE n 1.472 0.0132 1.472 0.0132 +F6Q CAH NAQ DOUBLE y 1.338 0.0188 1.338 0.0188 +F6Q CAH CAR SINGLE y 1.387 0.0100 1.387 0.0100 +F6Q NAQ CAI SINGLE y 1.341 0.0153 1.341 0.0153 +F6Q CAI CAK DOUBLE y 1.376 0.0147 1.376 0.0147 +F6Q CAK CAJ SINGLE y 1.373 0.0140 1.373 0.0140 +F6Q CAJ CAR DOUBLE y 1.377 0.0140 1.377 0.0140 +F6Q OAT H16 SINGLE n 0.972 0.0180 0.879 0.0200 +F6Q CAP H1 SINGLE n 1.092 0.0100 0.967 0.0200 +F6Q CAP H2 SINGLE n 1.092 0.0100 0.967 0.0200 +F6Q CAO H3 SINGLE n 1.092 0.0100 0.990 0.0100 +F6Q CAO H4 SINGLE n 1.092 0.0100 0.990 0.0100 +F6Q CAN H5 SINGLE n 1.092 0.0100 0.979 0.0105 +F6Q CAN H6 SINGLE n 1.092 0.0100 0.979 0.0105 +F6Q CAC H7 SINGLE n 1.085 0.0150 0.941 0.0147 +F6Q CAD H8 SINGLE n 1.085 0.0150 0.941 0.0176 +F6Q CAE H9 SINGLE n 1.085 0.0150 0.940 0.0171 +F6Q CAF H10 SINGLE n 1.085 0.0150 0.940 0.0189 +F6Q CAI H11 SINGLE n 1.085 0.0150 0.944 0.0200 +F6Q CAK H12 SINGLE n 1.085 0.0150 0.943 0.0187 +F6Q CAJ H13 SINGLE n 1.085 0.0150 0.943 0.0195 +F6Q CAR H14 SINGLE n 1.085 0.0150 0.942 0.0200 loop_ _chem_comp_angle.comp_id @@ -171,82 +217,82 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -F6Q CL1 PD CL2 111.533 3.000 -F6Q CL1 PD NAL 111.742 3.000 -F6Q CL1 PD NAQ 112.212 3.000 -F6Q CL2 PD NAL 111.786 3.000 -F6Q CL2 PD NAQ 111.281 3.000 -F6Q NAL PD NAQ 97.576 3.000 -F6Q PD NAL CAA 145.498 3.000 -F6Q PD NAL CAG 102.289 3.000 -F6Q CAA NAL CAG 112.213 3.000 -F6Q NAL CAA CAF 134.125 3.000 -F6Q NAL CAA CAB 106.562 3.000 -F6Q CAF CAA CAB 119.313 3.000 -F6Q CAA CAF H10 120.013 3.000 -F6Q CAA CAF CAE 119.993 3.000 -F6Q H10 CAF CAE 119.994 3.000 -F6Q CAF CAE H9 119.659 3.000 -F6Q CAF CAE CAD 120.653 3.000 -F6Q H9 CAE CAD 119.689 3.000 -F6Q CAE CAD H8 119.783 3.000 -F6Q CAE CAD CAC 120.466 3.000 -F6Q H8 CAD CAC 119.751 3.000 -F6Q CAD CAC H7 120.111 3.000 -F6Q CAD CAC CAB 119.773 3.000 -F6Q H7 CAC CAB 120.116 3.000 -F6Q CAA CAB NAM 106.183 3.000 -F6Q CAA CAB CAC 119.801 3.000 -F6Q NAM CAB CAC 134.016 3.000 -F6Q PD NAQ CAI 133.079 3.000 -F6Q PD NAQ CAH 101.929 3.000 -F6Q CAI NAQ CAH 124.991 3.000 -F6Q NAQ CAI H11 119.675 3.000 -F6Q NAQ CAI CAK 120.623 3.000 -F6Q H11 CAI CAK 119.702 3.000 -F6Q CAI CAK H12 121.008 3.000 -F6Q CAI CAK CAJ 118.059 3.000 -F6Q H12 CAK CAJ 120.934 3.000 -F6Q CAK CAJ H13 120.265 3.000 -F6Q CAK CAJ CAR 119.486 3.000 -F6Q H13 CAJ CAR 120.249 3.000 -F6Q CAJ CAR H14 119.735 3.000 -F6Q CAJ CAR CAH 120.478 3.000 -F6Q H14 CAR CAH 119.787 3.000 -F6Q CAR CAH CAG 124.886 3.000 -F6Q CAR CAH NAQ 116.363 3.000 -F6Q CAG CAH NAQ 118.751 3.000 -F6Q CAH CAG NAM 133.881 3.000 -F6Q CAH CAG NAL 119.454 3.000 -F6Q NAM CAG NAL 106.664 3.000 -F6Q CAG NAM CAN 125.819 3.000 -F6Q CAG NAM CAB 108.376 3.000 -F6Q CAN NAM CAB 125.804 3.000 -F6Q NAM CAN H5 109.465 3.000 -F6Q NAM CAN H6 109.449 3.000 -F6Q NAM CAN CAO 109.463 3.000 -F6Q H5 CAN H6 109.474 3.000 -F6Q H5 CAN CAO 109.535 3.000 -F6Q H6 CAN CAO 109.442 3.000 -F6Q CAN CAO H3 109.462 3.000 -F6Q CAN CAO H4 109.442 3.000 -F6Q CAN CAO CAP 109.438 3.000 -F6Q H3 CAO H4 109.514 3.000 -F6Q H3 CAO CAP 109.515 3.000 -F6Q H4 CAO CAP 109.456 3.000 -F6Q CAO CAP H1 109.495 3.000 -F6Q CAO CAP H2 109.507 3.000 -F6Q CAO CAP SAV 109.454 3.000 -F6Q H1 CAP H2 109.463 3.000 -F6Q H1 CAP SAV 109.449 3.000 -F6Q H2 CAP SAV 109.458 3.000 -F6Q CAP SAV OAU 110.543 3.000 -F6Q CAP SAV OAS 110.554 3.000 -F6Q CAP SAV OAT 104.479 3.000 -F6Q OAU SAV OAS 121.041 3.000 -F6Q OAU SAV OAT 104.237 3.000 -F6Q OAS SAV OAT 104.269 3.000 -F6Q SAV OAT H16 114.027 3.000 +F6Q PD NAL CAA 127.2820 5.0 +F6Q PD NAL CAG 127.2820 5.0 +F6Q PD NAQ CAH 121.5110 5.0 +F6Q PD NAQ CAI 121.5110 5.0 +F6Q OAU SAV OAS 117.601 3.00 +F6Q OAU SAV OAT 109.792 3.00 +F6Q OAU SAV CAP 106.718 1.50 +F6Q OAS SAV OAT 109.792 3.00 +F6Q OAS SAV CAP 106.718 1.50 +F6Q OAT SAV CAP 102.407 3.00 +F6Q SAV OAT H16 114.950 3.00 +F6Q SAV CAP CAO 112.856 1.84 +F6Q SAV CAP H1 108.786 1.50 +F6Q SAV CAP H2 108.786 1.50 +F6Q CAO CAP H1 109.266 1.73 +F6Q CAO CAP H2 109.266 1.73 +F6Q H1 CAP H2 107.908 1.50 +F6Q CAP CAO CAN 113.251 3.00 +F6Q CAP CAO H3 109.324 1.50 +F6Q CAP CAO H4 109.324 1.50 +F6Q CAN CAO H3 108.998 1.50 +F6Q CAN CAO H4 108.998 1.50 +F6Q H3 CAO H4 107.693 2.03 +F6Q CAO CAN NAM 112.811 1.74 +F6Q CAO CAN H5 109.107 1.50 +F6Q CAO CAN H6 109.107 1.50 +F6Q NAM CAN H5 108.866 1.50 +F6Q NAM CAN H6 108.866 1.50 +F6Q H5 CAN H6 107.828 1.50 +F6Q CAN NAM CAB 123.811 1.50 +F6Q CAN NAM CAG 129.573 1.50 +F6Q CAB NAM CAG 106.616 1.50 +F6Q NAM CAB CAC 131.798 1.50 +F6Q NAM CAB CAA 105.838 1.50 +F6Q CAC CAB CAA 122.363 1.50 +F6Q CAB CAC CAD 116.707 1.50 +F6Q CAB CAC H7 121.756 1.50 +F6Q CAD CAC H7 121.537 1.50 +F6Q CAC CAD CAE 121.570 1.50 +F6Q CAC CAD H8 119.156 1.50 +F6Q CAE CAD H8 119.274 1.50 +F6Q CAD CAE CAF 121.570 1.50 +F6Q CAD CAE H9 119.274 1.50 +F6Q CAF CAE H9 119.156 1.50 +F6Q CAE CAF CAA 117.708 1.50 +F6Q CAE CAF H10 121.309 1.50 +F6Q CAA CAF H10 120.983 1.50 +F6Q CAB CAA CAF 120.081 1.50 +F6Q CAB CAA NAL 109.923 1.50 +F6Q CAF CAA NAL 129.997 1.50 +F6Q CAA NAL CAG 105.436 1.82 +F6Q NAM CAG NAL 112.187 3.00 +F6Q NAM CAG CAH 127.090 3.00 +F6Q NAL CAG CAH 120.723 3.00 +F6Q CAG CAH NAQ 117.831 2.40 +F6Q CAG CAH CAR 119.386 3.00 +F6Q NAQ CAH CAR 122.782 1.53 +F6Q CAH NAQ CAI 116.978 1.50 +F6Q NAQ CAI CAK 123.825 1.81 +F6Q NAQ CAI H11 117.752 2.03 +F6Q CAK CAI H11 118.423 1.50 +F6Q CAI CAK CAJ 118.439 1.50 +F6Q CAI CAK H12 120.713 1.50 +F6Q CAJ CAK H12 120.848 1.50 +F6Q CAK CAJ CAR 119.141 1.50 +F6Q CAK CAJ H13 120.509 1.50 +F6Q CAR CAJ H13 120.350 1.50 +F6Q CAH CAR CAJ 118.834 3.00 +F6Q CAH CAR H14 120.373 2.66 +F6Q CAJ CAR H14 120.793 1.50 +F6Q NAL PD NAQ 109.47 5.0 +F6Q NAL PD CL2 109.47 5.0 +F6Q NAL PD CL1 109.47 5.0 +F6Q NAQ PD CL2 109.47 5.0 +F6Q NAQ PD CL1 109.47 5.0 +F6Q CL2 PD CL1 109.47 5.0 loop_ _chem_comp_tor.comp_id @@ -258,30 +304,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -F6Q var_1 CL1 PD NAL CAA -62.921 20.000 3 -F6Q CONST_1 PD NAL CAG CAH 0.110 0.000 0 -F6Q CONST_2 PD NAL CAA CAB 179.966 0.000 0 -F6Q CONST_3 NAL CAA CAF CAE 179.956 0.000 0 -F6Q CONST_4 CAA CAF CAE CAD -0.071 0.000 0 -F6Q CONST_5 CAF CAE CAD CAC -0.020 0.000 0 -F6Q CONST_6 CAE CAD CAC CAB 0.040 0.000 0 -F6Q CONST_7 NAL CAA CAB NAM 0.074 0.000 0 -F6Q CONST_8 CAA CAB CAC CAD 0.020 0.000 0 -F6Q var_2 CL1 PD NAQ CAI 62.667 20.000 3 -F6Q CONST_9 PD NAQ CAI CAK -179.456 0.000 0 -F6Q CONST_10 NAQ CAI CAK CAJ -0.056 0.000 0 -F6Q CONST_11 CAI CAK CAJ CAR 0.040 0.000 0 -F6Q CONST_12 CAK CAJ CAR CAH 0.028 0.000 0 -F6Q CONST_13 CAJ CAR CAH CAG 179.966 0.000 0 -F6Q CONST_14 CAR CAH NAQ PD 179.638 0.000 0 -F6Q CONST_15 CAR CAH CAG NAM 0.028 0.000 0 -F6Q CONST_16 CAH CAG NAM CAN 0.028 0.000 0 -F6Q CONST_17 CAG NAM CAB CAA 0.166 0.000 0 -F6Q var_3 CAG NAM CAN CAO -90.204 20.000 3 -F6Q var_4 NAM CAN CAO CAP -179.960 20.000 3 -F6Q var_5 CAN CAO CAP SAV 179.966 20.000 3 -F6Q var_6 CAO CAP SAV OAT 179.966 20.000 3 -F6Q var_7 CAP SAV OAT H16 -179.972 20.000 3 +F6Q const_0 CAC CAD CAE CAF 0.000 0.0 1 +F6Q const_1 CAD CAE CAF CAA 0.000 0.0 1 +F6Q const_2 CAB CAA CAF CAE 0.000 0.0 1 +F6Q const_3 CAB CAA NAL CAG 0.000 0.0 1 +F6Q const_4 NAM CAG NAL CAA 0.000 0.0 1 +F6Q sp2_sp2_1 NAM CAG CAH NAQ 0.000 5.0 2 +F6Q const_5 CAG CAH NAQ CAI 180.000 0.0 1 +F6Q const_6 CAG CAH CAR CAJ 180.000 0.0 1 +F6Q const_7 CAK CAI NAQ CAH 0.000 0.0 1 +F6Q const_8 NAQ CAI CAK CAJ 0.000 0.0 1 +F6Q const_9 CAR CAJ CAK CAI 0.000 0.0 1 +F6Q sp3_sp3_1 H16 OAT SAV OAU -60.000 10.0 3 +F6Q sp3_sp3_2 CAO CAP SAV OAU 180.000 10.0 3 +F6Q const_10 CAK CAJ CAR CAH 0.000 0.0 1 +F6Q sp3_sp3_3 CAN CAO CAP SAV 180.000 10.0 3 +F6Q sp3_sp3_4 NAM CAN CAO CAP 180.000 10.0 3 +F6Q sp2_sp3_1 CAB NAM CAN CAO -90.000 20.0 6 +F6Q const_11 NAL CAG NAM CAN 180.000 0.0 1 +F6Q const_12 CAC CAB NAM CAN 0.000 0.0 1 +F6Q const_13 CAF CAA CAB NAM 180.000 0.0 1 +F6Q const_14 NAM CAB CAC CAD 180.000 0.0 1 +F6Q const_15 CAB CAC CAD CAE 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -291,35 +335,84 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -F6Q chir_01 SAV OAU OAS OAT negativ +F6Q chir_1 SAV OAU OAS OAT both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -F6Q plan-1 NAM 0.020 -F6Q plan-1 CAN 0.020 +F6Q plan-4 PD 0.060 +F6Q plan-4 NAL 0.060 +F6Q plan-4 CAA 0.060 +F6Q plan-4 CAG 0.060 +F6Q plan-5 PD 0.060 +F6Q plan-5 NAQ 0.060 +F6Q plan-5 CAH 0.060 +F6Q plan-5 CAI 0.060 +F6Q plan-1 CAA 0.020 F6Q plan-1 CAB 0.020 -F6Q plan-1 CAG 0.020 -F6Q plan-1 NAL 0.020 F6Q plan-1 CAC 0.020 -F6Q plan-1 CAA 0.020 F6Q plan-1 CAD 0.020 F6Q plan-1 CAE 0.020 F6Q plan-1 CAF 0.020 -F6Q plan-1 H7 0.020 -F6Q plan-1 H8 0.020 -F6Q plan-1 H9 0.020 F6Q plan-1 H10 0.020 -F6Q plan-1 PD 0.020 -F6Q plan-1 CAH 0.020 -F6Q plan-1 NAQ 0.020 -F6Q plan-1 CAR 0.020 -F6Q plan-1 CAI 0.020 -F6Q plan-1 CAK 0.020 -F6Q plan-1 CAJ 0.020 -F6Q plan-1 H11 0.020 -F6Q plan-1 H12 0.020 -F6Q plan-1 H13 0.020 -F6Q plan-1 H14 0.020 +F6Q plan-1 H7 0.020 +F6Q plan-1 H8 0.020 +F6Q plan-1 H9 0.020 +F6Q plan-1 NAL 0.020 +F6Q plan-1 NAM 0.020 +F6Q plan-2 CAA 0.020 +F6Q plan-2 CAB 0.020 +F6Q plan-2 CAC 0.020 +F6Q plan-2 CAF 0.020 +F6Q plan-2 CAG 0.020 +F6Q plan-2 CAH 0.020 +F6Q plan-2 CAN 0.020 +F6Q plan-2 NAL 0.020 +F6Q plan-2 NAM 0.020 +F6Q plan-3 CAG 0.020 +F6Q plan-3 CAH 0.020 +F6Q plan-3 CAI 0.020 +F6Q plan-3 CAJ 0.020 +F6Q plan-3 CAK 0.020 +F6Q plan-3 CAR 0.020 +F6Q plan-3 H11 0.020 +F6Q plan-3 H12 0.020 +F6Q plan-3 H13 0.020 +F6Q plan-3 H14 0.020 +F6Q plan-3 NAQ 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +F6Q ring-1 CAB YES +F6Q ring-1 CAC YES +F6Q ring-1 CAD YES +F6Q ring-1 CAE YES +F6Q ring-1 CAF YES +F6Q ring-1 CAA YES +F6Q ring-2 NAM YES +F6Q ring-2 CAB YES +F6Q ring-2 CAA YES +F6Q ring-2 NAL YES +F6Q ring-2 CAG YES +F6Q ring-3 CAH YES +F6Q ring-3 NAQ YES +F6Q ring-3 CAI YES +F6Q ring-3 CAK YES +F6Q ring-3 CAJ YES +F6Q ring-3 CAR YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +F6Q acedrg 311 'dictionary generator' +F6Q 'acedrg_database' 12 'data source' +F6Q rdkit 2019.09.1 'Chemoinformatics tool' +F6Q servalcat 0.4.93 'optimization tool' +F6Q metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/F7T.cif b/f/F7T.cif index 058e100c8..93bcd559e 100644 --- a/f/F7T.cif +++ b/f/F7T.cif @@ -7,58 +7,59 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -F7T F7T 'alkylated sulphonate-N,N-pyridylbenz' NON-POLYMER 40 25 . +F7T F7T "alkylated sulphonate-N,N-pyridylbenzimidazole-Pt complex" NON-POLYMER 39 24 . data_comp_F7T loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -F7T CL1 CL CL 0.000 2.815 -0.499 2.473 -F7T PT PT PT 0.000 2.234 -0.331 0.191 -F7T CL2 CL CL 0.000 4.131 -0.100 -1.194 -F7T NAL N NR5 1.000 0.780 1.167 -0.168 -F7T CAA C CR56 0.000 0.451 2.449 -0.146 -F7T CAF C CR16 0.000 1.110 3.632 0.218 -F7T H10 H H 0.000 2.127 3.593 0.578 -F7T CAE C CR16 0.000 0.469 4.833 0.118 -F7T H9 H H 0.000 0.985 5.738 0.401 -F7T CAD C CR16 0.000 -0.838 4.903 -0.343 -F7T H8 H H 0.000 -1.331 5.860 -0.416 -F7T CAC C CR16 0.000 -1.509 3.756 -0.708 -F7T H7 H H 0.000 -2.526 3.816 -1.067 -F7T CAB C CR56 0.000 -0.876 2.523 -0.614 -F7T NAQ N NR6 1.000 0.947 -1.901 -0.420 -F7T CAI C CR16 0.000 1.052 -3.177 -0.514 -F7T H11 H H 0.000 1.974 -3.662 -0.231 -F7T CAK C CR16 0.000 -0.016 -3.938 -0.978 -F7T H12 H H 0.000 0.053 -5.013 -1.064 -F7T CAJ C CR16 0.000 -1.173 -3.256 -1.325 -F7T H13 H H 0.000 -2.029 -3.803 -1.691 -F7T CAR C CR16 0.000 -1.236 -1.891 -1.206 -F7T H14 H H 0.000 -2.146 -1.380 -1.481 -F7T CAH C CR6 0.000 -0.131 -1.133 -0.729 -F7T CAG C CR5 0.000 -0.201 0.361 -0.601 -F7T NAM N NR5 0.000 -1.258 1.234 -0.891 -F7T CAN C CH2 0.000 -2.569 0.832 -1.406 -F7T H5 H H 0.000 -2.447 0.001 -2.102 -F7T H6 H H 0.000 -3.029 1.674 -1.924 -F7T CAO C CH2 0.000 -3.462 0.397 -0.242 -F7T H3 H H 0.000 -3.582 1.228 0.453 -F7T H4 H H 0.000 -3.000 -0.444 0.275 -F7T CAP C CH2 0.000 -4.832 -0.022 -0.779 -F7T H1 H H 0.000 -4.710 -0.851 -1.476 -F7T H2 H H 0.000 -5.292 0.820 -1.295 -F7T SAV S ST 0.000 -5.890 -0.539 0.601 -F7T OAU O OS 0.000 -6.221 0.574 1.419 -F7T OAS O OS 0.000 -5.412 -1.750 1.170 -F7T OAT O OH1 0.000 -7.207 -0.927 -0.056 -F7T H16 H H 0.000 -7.883 -1.229 0.567 +F7T PT PT PT PT 2.00 2.305 -0.068 0.171 +F7T OAU OAU O O 0 -6.371 0.575 1.429 +F7T SAV SAV S S3 0 -6.019 -0.539 0.591 +F7T OAS OAS O O 0 -5.265 -1.616 1.172 +F7T OAT OAT O OH1 0 -7.244 -1.078 -0.094 +F7T CAP CAP C CH2 0 -5.060 0.103 -0.753 +F7T CAO CAO C CH2 0 -3.732 0.706 -0.301 +F7T CAN CAN C CH2 0 -2.761 1.063 -1.418 +F7T NAM NAM N NR5 0 -1.398 1.287 -0.922 +F7T CAB CAB C CR56 0 -0.896 2.547 -0.619 +F7T CAC CAC C CR16 0 -1.453 3.823 -0.684 +F7T CAD CAD C CR16 0 -0.650 4.874 -0.298 +F7T CAE CAE C CR16 0 0.660 4.673 0.138 +F7T CAF CAF C CR16 0 1.211 3.416 0.202 +F7T CAA CAA C CR56 0 0.414 2.339 -0.184 +F7T NAL NAL N NRD5 1 0.702 0.991 -0.221 +F7T CAG CAG C CR5 0 -0.385 0.381 -0.662 +F7T CAH CAH C CR6 0 -0.200 -1.093 -0.740 +F7T NAQ NAQ N NRD6 1 1.045 -1.490 -0.409 +F7T CAI CAI C CR16 0 1.315 -2.802 -0.446 +F7T CAK CAK C CR16 0 0.394 -3.761 -0.787 +F7T CAJ CAJ C CR16 0 -0.875 -3.356 -1.115 +F7T CAR CAR C CR16 0 -1.182 -2.013 -1.089 +F7T CL2 CL2 CL CL -1 4.072 0.298 -1.303 +F7T CL1 CL1 CL CL -1 2.858 -0.153 2.433 +F7T H16 H16 H H 0 -7.874 -1.367 0.447 +F7T H1 H1 H H 0 -5.578 0.781 -1.208 +F7T H2 H2 H H 0 -4.893 -0.614 -1.382 +F7T H3 H3 H H 0 -3.285 0.069 0.311 +F7T H4 H4 H H 0 -3.917 1.524 0.225 +F7T H5 H5 H H 0 -3.080 1.867 -1.875 +F7T H6 H6 H H 0 -2.741 0.339 -2.077 +F7T H7 H7 H H 0 -2.335 3.967 -0.977 +F7T H8 H8 H H 0 -0.995 5.748 -0.330 +F7T H9 H9 H H 0 1.178 5.415 0.393 +F7T H10 H10 H H 0 2.094 3.284 0.496 +F7T H11 H11 H H 0 2.189 -3.078 -0.219 +F7T H12 H12 H H 0 0.628 -4.674 -0.797 +F7T H13 H13 H H 0 -1.531 -3.989 -1.354 +F7T H14 H14 H H 0 -2.045 -1.728 -1.310 loop_ _chem_comp_tree.comp_id @@ -66,103 +67,148 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -F7T CL1 n/a PT START -F7T PT CL1 NAQ . -F7T CL2 PT . . -F7T NAL PT CAA . +F7T CL1 n/a PT START +F7T PT CL1 NAQ . +F7T CL2 PT . . +F7T NAL PT CAA . F7T CAA NAL CAB . F7T CAF CAA CAE . -F7T H10 CAF . . +F7T H10 CAF . . F7T CAE CAF CAD . -F7T H9 CAE . . +F7T H9 CAE . . F7T CAD CAE CAC . -F7T H8 CAD . . -F7T CAC CAD H7 . -F7T H7 CAC . . -F7T CAB CAA . . -F7T NAQ PT CAI . +F7T H8 CAD . . +F7T CAC CAD H7 . +F7T H7 CAC . . +F7T CAB CAA . . +F7T NAQ PT CAI . F7T CAI NAQ CAK . -F7T H11 CAI . . +F7T H11 CAI . . F7T CAK CAI CAJ . -F7T H12 CAK . . +F7T H12 CAK . . F7T CAJ CAK CAR . -F7T H13 CAJ . . +F7T H13 CAJ . . F7T CAR CAJ CAH . -F7T H14 CAR . . +F7T H14 CAR . . F7T CAH CAR CAG . F7T CAG CAH NAM . F7T NAM CAG CAN . F7T CAN NAM CAO . -F7T H5 CAN . . -F7T H6 CAN . . +F7T H5 CAN . . +F7T H6 CAN . . F7T CAO CAN CAP . -F7T H3 CAO . . -F7T H4 CAO . . +F7T H3 CAO . . +F7T H4 CAO . . F7T CAP CAO SAV . -F7T H1 CAP . . -F7T H2 CAP . . +F7T H1 CAP . . +F7T H2 CAP . . F7T SAV CAP OAT . -F7T OAU SAV . . -F7T OAS SAV . . +F7T OAU SAV . . +F7T OAS SAV . . F7T OAT SAV H16 . -F7T H16 OAT . END -F7T NAM CAB . ADD -F7T CAB CAC . ADD -F7T NAL CAG . ADD -F7T CAH NAQ . ADD +F7T H16 OAT . END +F7T NAM CAB . ADD +F7T CAB CAC . ADD +F7T NAL CAG . ADD +F7T CAH NAQ . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +F7T OAU O(SCOO) +F7T SAV S(CCHH)(OH)(O)2 +F7T OAS O(SCOO) +F7T OAT O(SCOO)(H) +F7T CAP C(CCHH)(SO3)(H)2 +F7T CAO C(CN[5a]HH)(CHHS)(H)2 +F7T CAN C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2 +F7T NAM N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){1|H<1>,1|N<2>,3|C<3>} +F7T CAB C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>} +F7T CAC C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +F7T CAD C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +F7T CAE C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +F7T CAF C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,2|C<3>} +F7T CAA C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>} +F7T NAL N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|C<4>,1|H<1>,1|N<2>,3|C<3>} +F7T CAG C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a]){1|H<1>,4|C<3>} +F7T CAH C[6a](C[5a]N[5a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|C<4>,2|H<1>,3|C<3>} +F7T NAQ N[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<3>,1|N<2>,1|N<3>,2|H<1>} +F7T CAI C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +F7T CAK C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +F7T CAJ C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +F7T CAR C[6a](C[6a]C[5a]N[6a])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +F7T CL2 Cl +F7T CL1 Cl +F7T H16 H(OS) +F7T H1 H(CCHS) +F7T H2 H(CCHS) +F7T H3 H(CCCH) +F7T H4 H(CCCH) +F7T H5 H(CN[5a]CH) +F7T H6 H(CN[5a]CH) +F7T H7 H(C[6a]C[5a,6a]C[6a]) +F7T H8 H(C[6a]C[6a]2) +F7T H9 H(C[6a]C[6a]2) +F7T H10 H(C[6a]C[5a,6a]C[6a]) +F7T H11 H(C[6a]C[6a]N[6a]) +F7T H12 H(C[6a]C[6a]2) +F7T H13 H(C[6a]C[6a]2) +F7T H14 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -F7T OAU SAV double 1.420 0.020 1.420 0.020 -F7T OAS SAV double 1.421 0.020 1.421 0.020 -F7T OAT SAV single 1.522 0.020 1.522 0.020 -F7T SAV CAP single 1.814 0.020 1.814 0.020 -F7T CAP CAO single 1.530 0.020 1.530 0.020 -F7T CAO CAN single 1.530 0.020 1.530 0.020 -F7T CAN NAM single 1.465 0.020 1.465 0.020 -F7T NAM CAB single 1.373 0.020 1.373 0.020 -F7T NAM CAG single 1.401 0.020 1.401 0.020 -F7T CAB CAC double 1.389 0.020 1.389 0.020 -F7T CAB CAA single 1.409 0.020 1.409 0.020 -F7T CAC CAD single 1.378 0.020 1.378 0.020 -F7T CAD CAE double 1.388 0.020 1.388 0.020 -F7T CAE CAF single 1.365 0.020 1.365 0.020 -F7T CAF CAA double 1.402 0.020 1.402 0.020 -F7T CAA NAL single 1.324 0.020 1.324 0.020 -F7T NAL CAG double 1.341 0.020 1.341 0.020 -F7T NAL PT single 2.118 0.020 2.118 0.020 -F7T CAG CAH single 1.501 0.020 1.501 0.020 -F7T CAH NAQ double 1.359 0.020 1.359 0.020 -F7T CAH CAR single 1.422 0.020 1.422 0.020 -F7T CAI NAQ single 1.284 0.020 1.284 0.020 -F7T NAQ PT single 2.120 0.020 2.120 0.020 -F7T CAK CAI double 1.391 0.020 1.391 0.020 -F7T CAJ CAK single 1.387 0.020 1.387 0.020 -F7T CAR CAJ double 1.372 0.020 1.372 0.020 -F7T CL2 PT single 2.360 0.020 2.360 0.020 -F7T H1 CAP single 1.089 0.010 0.989 0.005 -F7T H2 CAP single 1.089 0.010 0.989 0.005 -F7T H3 CAO single 1.089 0.010 0.989 0.005 -F7T H4 CAO single 1.089 0.010 0.989 0.005 -F7T H5 CAN single 1.089 0.010 0.989 0.005 -F7T H6 CAN single 1.089 0.010 0.989 0.005 -F7T H7 CAC single 1.082 0.013 0.975 0.010 -F7T H8 CAD single 1.082 0.013 0.975 0.010 -F7T H9 CAE single 1.082 0.013 0.975 0.010 -F7T H10 CAF single 1.082 0.013 0.975 0.010 -F7T H11 CAI single 1.082 0.013 0.975 0.010 -F7T H12 CAK single 1.082 0.013 0.975 0.010 -F7T H13 CAJ single 1.082 0.013 0.975 0.010 -F7T H14 CAR single 1.082 0.013 0.975 0.010 -F7T PT CL1 single 2.361 0.020 2.361 0.020 -F7T H16 OAT single 0.970 0.012 0.839 0.014 +F7T NAL PT SINGLE n 2.05 0.06 2.05 0.06 +F7T NAQ PT SINGLE n 2.05 0.06 2.05 0.06 +F7T PT CL2 SINGLE n 2.33 0.04 2.33 0.04 +F7T PT CL1 SINGLE n 2.33 0.04 2.33 0.04 +F7T OAU SAV DOUBLE n 1.437 0.0100 1.437 0.0100 +F7T SAV OAS DOUBLE n 1.437 0.0100 1.437 0.0100 +F7T SAV OAT SINGLE n 1.503 0.0200 1.503 0.0200 +F7T SAV CAP SINGLE n 1.771 0.0100 1.771 0.0100 +F7T CAP CAO SINGLE n 1.518 0.0200 1.518 0.0200 +F7T CAO CAN SINGLE n 1.520 0.0100 1.520 0.0100 +F7T CAN NAM SINGLE n 1.464 0.0100 1.464 0.0100 +F7T NAM CAB SINGLE y 1.384 0.0100 1.384 0.0100 +F7T NAM CAG SINGLE y 1.371 0.0116 1.371 0.0116 +F7T CAB CAC DOUBLE y 1.391 0.0100 1.391 0.0100 +F7T CAB CAA SINGLE y 1.398 0.0100 1.398 0.0100 +F7T CAC CAD SINGLE y 1.377 0.0102 1.377 0.0102 +F7T CAD CAE DOUBLE y 1.396 0.0109 1.396 0.0109 +F7T CAE CAF SINGLE y 1.375 0.0106 1.375 0.0106 +F7T CAF CAA DOUBLE y 1.395 0.0100 1.395 0.0100 +F7T CAA NAL SINGLE y 1.384 0.0115 1.384 0.0115 +F7T NAL CAG DOUBLE y 1.321 0.0100 1.321 0.0100 +F7T CAG CAH SINGLE n 1.472 0.0132 1.472 0.0132 +F7T CAH NAQ DOUBLE y 1.338 0.0188 1.338 0.0188 +F7T CAH CAR SINGLE y 1.387 0.0100 1.387 0.0100 +F7T NAQ CAI SINGLE y 1.341 0.0153 1.341 0.0153 +F7T CAI CAK DOUBLE y 1.376 0.0147 1.376 0.0147 +F7T CAK CAJ SINGLE y 1.373 0.0140 1.373 0.0140 +F7T CAJ CAR DOUBLE y 1.377 0.0140 1.377 0.0140 +F7T OAT H16 SINGLE n 0.972 0.0180 0.879 0.0200 +F7T CAP H1 SINGLE n 1.092 0.0100 0.967 0.0200 +F7T CAP H2 SINGLE n 1.092 0.0100 0.967 0.0200 +F7T CAO H3 SINGLE n 1.092 0.0100 0.990 0.0100 +F7T CAO H4 SINGLE n 1.092 0.0100 0.990 0.0100 +F7T CAN H5 SINGLE n 1.092 0.0100 0.979 0.0105 +F7T CAN H6 SINGLE n 1.092 0.0100 0.979 0.0105 +F7T CAC H7 SINGLE n 1.085 0.0150 0.941 0.0147 +F7T CAD H8 SINGLE n 1.085 0.0150 0.941 0.0176 +F7T CAE H9 SINGLE n 1.085 0.0150 0.940 0.0171 +F7T CAF H10 SINGLE n 1.085 0.0150 0.940 0.0189 +F7T CAI H11 SINGLE n 1.085 0.0150 0.944 0.0200 +F7T CAK H12 SINGLE n 1.085 0.0150 0.943 0.0187 +F7T CAJ H13 SINGLE n 1.085 0.0150 0.943 0.0195 +F7T CAR H14 SINGLE n 1.085 0.0150 0.942 0.0200 loop_ _chem_comp_angle.comp_id @@ -171,82 +217,82 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -F7T CL1 PT CL2 112.111 3.000 -F7T CL1 PT NAL 112.524 3.000 -F7T CL1 PT NAQ 112.042 3.000 -F7T CL2 PT NAL 112.523 3.000 -F7T CL2 PT NAQ 113.035 3.000 -F7T NAL PT NAQ 93.335 3.000 -F7T PT NAL CAA 148.504 3.000 -F7T PT NAL CAG 97.572 3.000 -F7T CAA NAL CAG 113.923 3.000 -F7T NAL CAA CAF 134.795 3.000 -F7T NAL CAA CAB 106.225 3.000 -F7T CAF CAA CAB 118.980 3.000 -F7T CAA CAF H10 119.928 3.000 -F7T CAA CAF CAE 120.170 3.000 -F7T H10 CAF CAE 119.902 3.000 -F7T CAF CAE H9 119.600 3.000 -F7T CAF CAE CAD 120.731 3.000 -F7T H9 CAE CAD 119.670 3.000 -F7T CAE CAD H8 119.882 3.000 -F7T CAE CAD CAC 120.305 3.000 -F7T H8 CAD CAC 119.813 3.000 -F7T CAD CAC H7 120.068 3.000 -F7T CAD CAC CAB 119.931 3.000 -F7T H7 CAC CAB 120.001 3.000 -F7T CAA CAB NAM 106.248 3.000 -F7T CAA CAB CAC 119.882 3.000 -F7T NAM CAB CAC 133.870 3.000 -F7T PT NAQ CAI 135.034 3.000 -F7T PT NAQ CAH 97.386 3.000 -F7T CAI NAQ CAH 127.579 3.000 -F7T NAQ CAI H11 119.760 3.000 -F7T NAQ CAI CAK 120.357 3.000 -F7T H11 CAI CAK 119.883 3.000 -F7T CAI CAK H12 121.467 3.000 -F7T CAI CAK CAJ 117.055 3.000 -F7T H12 CAK CAJ 121.478 3.000 -F7T CAK CAJ H13 119.821 3.000 -F7T CAK CAJ CAR 120.390 3.000 -F7T H13 CAJ CAR 119.789 3.000 -F7T CAJ CAR H14 119.196 3.000 -F7T CAJ CAR CAH 121.584 3.000 -F7T H14 CAR CAH 119.220 3.000 -F7T CAR CAH CAG 121.518 3.000 -F7T CAR CAH NAQ 113.034 3.000 -F7T CAG CAH NAQ 125.448 3.000 -F7T CAH CAG NAM 129.613 3.000 -F7T CAH CAG NAL 126.258 3.000 -F7T NAM CAG NAL 104.129 3.000 -F7T CAG NAM CAN 125.234 3.000 -F7T CAG NAM CAB 109.473 3.000 -F7T CAN NAM CAB 125.292 3.000 -F7T NAM CAN H5 109.513 3.000 -F7T NAM CAN H6 109.423 3.000 -F7T NAM CAN CAO 109.444 3.000 -F7T H5 CAN H6 109.515 3.000 -F7T H5 CAN CAO 109.484 3.000 -F7T H6 CAN CAO 109.448 3.000 -F7T CAN CAO H3 109.515 3.000 -F7T CAN CAO H4 109.447 3.000 -F7T CAN CAO CAP 109.477 3.000 -F7T H3 CAO H4 109.448 3.000 -F7T H3 CAO CAP 109.467 3.000 -F7T H4 CAO CAP 109.473 3.000 -F7T CAO CAP H1 109.468 3.000 -F7T CAO CAP H2 109.473 3.000 -F7T CAO CAP SAV 109.468 3.000 -F7T H1 CAP H2 109.477 3.000 -F7T H1 CAP SAV 109.450 3.000 -F7T H2 CAP SAV 109.490 3.000 -F7T CAP SAV OAU 110.529 3.000 -F7T CAP SAV OAS 110.569 3.000 -F7T CAP SAV OAT 104.414 3.000 -F7T OAU SAV OAS 121.040 3.000 -F7T OAU SAV OAT 104.282 3.000 -F7T OAS SAV OAT 104.282 3.000 -F7T SAV OAT H16 113.962 3.000 +F7T PT NAL CAA 127.2820 5.0 +F7T PT NAL CAG 127.2820 5.0 +F7T PT NAQ CAH 121.5110 5.0 +F7T PT NAQ CAI 121.5110 5.0 +F7T OAU SAV OAS 117.601 3.00 +F7T OAU SAV OAT 109.792 3.00 +F7T OAU SAV CAP 106.718 1.50 +F7T OAS SAV OAT 109.792 3.00 +F7T OAS SAV CAP 106.718 1.50 +F7T OAT SAV CAP 102.407 3.00 +F7T SAV OAT H16 114.950 3.00 +F7T SAV CAP CAO 112.856 1.84 +F7T SAV CAP H1 108.786 1.50 +F7T SAV CAP H2 108.786 1.50 +F7T CAO CAP H1 109.266 1.73 +F7T CAO CAP H2 109.266 1.73 +F7T H1 CAP H2 107.908 1.50 +F7T CAP CAO CAN 113.251 3.00 +F7T CAP CAO H3 109.324 1.50 +F7T CAP CAO H4 109.324 1.50 +F7T CAN CAO H3 108.998 1.50 +F7T CAN CAO H4 108.998 1.50 +F7T H3 CAO H4 107.693 2.03 +F7T CAO CAN NAM 112.811 1.74 +F7T CAO CAN H5 109.107 1.50 +F7T CAO CAN H6 109.107 1.50 +F7T NAM CAN H5 108.866 1.50 +F7T NAM CAN H6 108.866 1.50 +F7T H5 CAN H6 107.828 1.50 +F7T CAN NAM CAB 123.811 1.50 +F7T CAN NAM CAG 129.573 1.50 +F7T CAB NAM CAG 106.616 1.50 +F7T NAM CAB CAC 131.798 1.50 +F7T NAM CAB CAA 105.838 1.50 +F7T CAC CAB CAA 122.363 1.50 +F7T CAB CAC CAD 116.707 1.50 +F7T CAB CAC H7 121.756 1.50 +F7T CAD CAC H7 121.537 1.50 +F7T CAC CAD CAE 121.570 1.50 +F7T CAC CAD H8 119.156 1.50 +F7T CAE CAD H8 119.274 1.50 +F7T CAD CAE CAF 121.570 1.50 +F7T CAD CAE H9 119.274 1.50 +F7T CAF CAE H9 119.156 1.50 +F7T CAE CAF CAA 117.708 1.50 +F7T CAE CAF H10 121.309 1.50 +F7T CAA CAF H10 120.983 1.50 +F7T CAB CAA CAF 120.081 1.50 +F7T CAB CAA NAL 109.923 1.50 +F7T CAF CAA NAL 129.997 1.50 +F7T CAA NAL CAG 105.436 1.82 +F7T NAM CAG NAL 112.187 3.00 +F7T NAM CAG CAH 127.090 3.00 +F7T NAL CAG CAH 120.723 3.00 +F7T CAG CAH NAQ 117.831 2.40 +F7T CAG CAH CAR 119.386 3.00 +F7T NAQ CAH CAR 122.782 1.53 +F7T CAH NAQ CAI 116.978 1.50 +F7T NAQ CAI CAK 123.825 1.81 +F7T NAQ CAI H11 117.752 2.03 +F7T CAK CAI H11 118.423 1.50 +F7T CAI CAK CAJ 118.439 1.50 +F7T CAI CAK H12 120.713 1.50 +F7T CAJ CAK H12 120.848 1.50 +F7T CAK CAJ CAR 119.141 1.50 +F7T CAK CAJ H13 120.509 1.50 +F7T CAR CAJ H13 120.350 1.50 +F7T CAH CAR CAJ 118.834 3.00 +F7T CAH CAR H14 120.373 2.66 +F7T CAJ CAR H14 120.793 1.50 +F7T NAL PT NAQ 109.47 5.0 +F7T NAL PT CL2 109.47 5.0 +F7T NAL PT CL1 109.47 5.0 +F7T NAQ PT CL2 109.47 5.0 +F7T NAQ PT CL1 109.47 5.0 +F7T CL2 PT CL1 109.47 5.0 loop_ _chem_comp_tor.comp_id @@ -258,30 +304,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -F7T var_1 CL1 PT NAL CAA 63.858 20.000 3 -F7T CONST_1 PT NAL CAG CAH 0.179 0.000 0 -F7T CONST_2 PT NAL CAA CAB -179.952 0.000 0 -F7T CONST_3 NAL CAA CAF CAE 179.918 0.000 0 -F7T CONST_4 CAA CAF CAE CAD -0.028 0.000 0 -F7T CONST_5 CAF CAE CAD CAC -0.028 0.000 0 -F7T CONST_6 CAE CAD CAC CAB 0.034 0.000 0 -F7T CONST_7 NAL CAA CAB NAM 0.040 0.000 0 -F7T CONST_8 CAA CAB CAC CAD -0.034 0.000 0 -F7T var_2 CL1 PT NAQ CAI -64.150 20.000 3 -F7T CONST_9 PT NAQ CAI CAK -179.441 0.000 0 -F7T CONST_10 NAQ CAI CAK CAJ 0.000 0.000 0 -F7T CONST_11 CAI CAK CAJ CAR -0.034 0.000 0 -F7T CONST_12 CAK CAJ CAR CAH 0.034 0.000 0 -F7T CONST_13 CAJ CAR CAH CAG 179.921 0.000 0 -F7T CONST_14 CAR CAH NAQ PT 179.596 0.000 0 -F7T CONST_15 CAR CAH CAG NAM 0.115 0.000 0 -F7T CONST_16 CAH CAG NAM CAN -0.143 0.000 0 -F7T CONST_17 CAG NAM CAB CAA 0.227 0.000 0 -F7T var_3 CAG NAM CAN CAO 83.561 20.000 3 -F7T var_4 NAM CAN CAO CAP 179.956 20.000 3 -F7T var_5 CAN CAO CAP SAV 179.948 20.000 3 -F7T var_6 CAO CAP SAV OAT 180.000 20.000 3 -F7T var_7 CAP SAV OAT H16 -179.972 20.000 3 +F7T const_0 CAC CAD CAE CAF 0.000 0.0 1 +F7T const_1 CAD CAE CAF CAA 0.000 0.0 1 +F7T const_2 CAB CAA CAF CAE 0.000 0.0 1 +F7T const_3 CAB CAA NAL CAG 0.000 0.0 1 +F7T const_4 NAM CAG NAL CAA 0.000 0.0 1 +F7T sp2_sp2_1 NAM CAG CAH NAQ 0.000 5.0 2 +F7T const_5 CAG CAH NAQ CAI 180.000 0.0 1 +F7T const_6 CAG CAH CAR CAJ 180.000 0.0 1 +F7T const_7 CAK CAI NAQ CAH 0.000 0.0 1 +F7T const_8 NAQ CAI CAK CAJ 0.000 0.0 1 +F7T const_9 CAR CAJ CAK CAI 0.000 0.0 1 +F7T sp3_sp3_1 H16 OAT SAV OAU -60.000 10.0 3 +F7T sp3_sp3_2 CAO CAP SAV OAU 180.000 10.0 3 +F7T const_10 CAK CAJ CAR CAH 0.000 0.0 1 +F7T sp3_sp3_3 CAN CAO CAP SAV 180.000 10.0 3 +F7T sp3_sp3_4 NAM CAN CAO CAP 180.000 10.0 3 +F7T sp2_sp3_1 CAB NAM CAN CAO -90.000 20.0 6 +F7T const_11 NAL CAG NAM CAN 180.000 0.0 1 +F7T const_12 CAC CAB NAM CAN 0.000 0.0 1 +F7T const_13 CAF CAA CAB NAM 180.000 0.0 1 +F7T const_14 NAM CAB CAC CAD 180.000 0.0 1 +F7T const_15 CAB CAC CAD CAE 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -291,35 +335,84 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -F7T chir_01 SAV OAU OAS OAT negativ +F7T chir_1 SAV OAU OAS OAT both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -F7T plan-1 NAM 0.020 -F7T plan-1 CAN 0.020 +F7T plan-4 PT 0.060 +F7T plan-4 NAL 0.060 +F7T plan-4 CAA 0.060 +F7T plan-4 CAG 0.060 +F7T plan-5 PT 0.060 +F7T plan-5 NAQ 0.060 +F7T plan-5 CAH 0.060 +F7T plan-5 CAI 0.060 +F7T plan-1 CAA 0.020 F7T plan-1 CAB 0.020 -F7T plan-1 CAG 0.020 -F7T plan-1 NAL 0.020 F7T plan-1 CAC 0.020 -F7T plan-1 CAA 0.020 F7T plan-1 CAD 0.020 F7T plan-1 CAE 0.020 F7T plan-1 CAF 0.020 -F7T plan-1 H7 0.020 -F7T plan-1 H8 0.020 -F7T plan-1 H9 0.020 F7T plan-1 H10 0.020 -F7T plan-1 PT 0.020 -F7T plan-1 CAH 0.020 -F7T plan-1 NAQ 0.020 -F7T plan-1 CAR 0.020 -F7T plan-1 CAI 0.020 -F7T plan-1 CAK 0.020 -F7T plan-1 CAJ 0.020 -F7T plan-1 H11 0.020 -F7T plan-1 H12 0.020 -F7T plan-1 H13 0.020 -F7T plan-1 H14 0.020 +F7T plan-1 H7 0.020 +F7T plan-1 H8 0.020 +F7T plan-1 H9 0.020 +F7T plan-1 NAL 0.020 +F7T plan-1 NAM 0.020 +F7T plan-2 CAA 0.020 +F7T plan-2 CAB 0.020 +F7T plan-2 CAC 0.020 +F7T plan-2 CAF 0.020 +F7T plan-2 CAG 0.020 +F7T plan-2 CAH 0.020 +F7T plan-2 CAN 0.020 +F7T plan-2 NAL 0.020 +F7T plan-2 NAM 0.020 +F7T plan-3 CAG 0.020 +F7T plan-3 CAH 0.020 +F7T plan-3 CAI 0.020 +F7T plan-3 CAJ 0.020 +F7T plan-3 CAK 0.020 +F7T plan-3 CAR 0.020 +F7T plan-3 H11 0.020 +F7T plan-3 H12 0.020 +F7T plan-3 H13 0.020 +F7T plan-3 H14 0.020 +F7T plan-3 NAQ 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +F7T ring-1 CAB YES +F7T ring-1 CAC YES +F7T ring-1 CAD YES +F7T ring-1 CAE YES +F7T ring-1 CAF YES +F7T ring-1 CAA YES +F7T ring-2 NAM YES +F7T ring-2 CAB YES +F7T ring-2 CAA YES +F7T ring-2 NAL YES +F7T ring-2 CAG YES +F7T ring-3 CAH YES +F7T ring-3 NAQ YES +F7T ring-3 CAI YES +F7T ring-3 CAK YES +F7T ring-3 CAJ YES +F7T ring-3 CAR YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +F7T acedrg 311 'dictionary generator' +F7T 'acedrg_database' 12 'data source' +F7T rdkit 2019.09.1 'Chemoinformatics tool' +F7T servalcat 0.4.93 'optimization tool' +F7T metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/FC6.cif b/f/FC6.cif index 02b08c017..7ac705d90 100644 --- a/f/FC6.cif +++ b/f/FC6.cif @@ -7,31 +7,32 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FC6 FC6 'HEXACYANOFERRATE(3-) ' NON-POLYMER 13 13 . +FC6 FC6 HEXACYANOFERRATE(3-) NON-POLYMER 12 12 . data_comp_FC6 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FC6 N11 N NS 0.000 0.000 0.000 0.000 -FC6 C11 C CSP 0.000 -0.022 0.612 0.991 -FC6 FE2 FE FE 0.000 0.096 1.633 2.504 -FC6 C24 C CSP 0.000 0.244 2.638 4.028 -FC6 N24 N NS 0.000 0.455 3.256 5.011 -FC6 C21 C CSP 0.000 0.239 0.097 3.485 -FC6 N25 N NS 0.000 0.485 -0.842 4.143 -FC6 C22 C CSP 0.000 -1.728 1.579 2.681 -FC6 N22 N NS 0.000 -2.883 1.427 2.803 -FC6 C26 C CSP 0.000 1.916 1.640 2.387 -FC6 N21 N NS 0.000 3.062 1.515 2.393 -FC6 C23 C CSP 0.000 -0.081 3.078 1.392 -FC6 N23 N NS 0.000 -0.130 4.041 0.701 +FC6 FE2 FE2 FE FE 6.00 31.068 -3.563 38.194 +FC6 N24 N24 N NSP 0 29.438 -1.742 40.228 +FC6 C24 C24 C C -1 30.079 -2.458 39.428 +FC6 C21 C21 C C -1 30.208 -5.134 38.911 +FC6 N25 N25 N NSP 0 29.651 -6.152 39.376 +FC6 C22 C22 C C -1 29.651 -3.380 36.896 +FC6 N22 N22 N NSP 0 28.734 -3.262 36.055 +FC6 C26 C26 C C -1 32.485 -3.745 39.492 +FC6 N21 N21 N NSP 0 33.402 -3.863 40.332 +FC6 C23 C23 C C -1 31.928 -1.991 37.476 +FC6 N23 N23 N NSP 0 32.485 -0.973 37.011 +FC6 C11 C11 C C -1 32.057 -4.668 36.959 +FC6 N11 N11 N NSP 0 32.698 -5.383 36.159 loop_ _chem_comp_tree.comp_id @@ -43,37 +44,55 @@ FC6 N11 n/a C11 START FC6 C11 N11 FE2 . FC6 FE2 C11 C23 . FC6 C24 FE2 N24 . -FC6 N24 C24 . . +FC6 N24 C24 . . FC6 C21 FE2 N25 . -FC6 N25 C21 . . +FC6 N25 C21 . . FC6 C22 FE2 N22 . -FC6 N22 C22 . . +FC6 N22 C22 . . FC6 C26 FE2 N21 . -FC6 N21 C26 . . +FC6 N21 C26 . . FC6 C23 FE2 N23 . -FC6 N23 C23 . END +FC6 N23 C23 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FC6 N24 N(C) +FC6 C24 C(N) +FC6 C21 C(N) +FC6 N25 N(C) +FC6 C22 C(N) +FC6 N22 N(C) +FC6 C26 C(N) +FC6 N21 N(C) +FC6 C23 C(N) +FC6 N23 N(C) +FC6 C11 C(N) +FC6 N11 N(C) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FC6 N24 C24 triple 1.158 0.020 1.158 0.020 -FC6 C24 FE2 single 1.825 0.020 1.825 0.020 -FC6 C21 FE2 single 1.825 0.020 1.825 0.020 -FC6 C22 FE2 single 1.825 0.020 1.825 0.020 -FC6 C26 FE2 single 1.825 0.020 1.825 0.020 -FC6 C23 FE2 single 1.825 0.020 1.825 0.020 -FC6 FE2 C11 single 1.825 0.020 1.825 0.020 -FC6 N25 C21 triple 1.158 0.020 1.158 0.020 -FC6 N22 C22 triple 1.158 0.020 1.158 0.020 -FC6 N21 C26 triple 1.158 0.020 1.158 0.020 -FC6 N23 C23 triple 1.158 0.020 1.158 0.020 -FC6 C11 N11 triple 1.158 0.020 1.158 0.020 +FC6 C24 FE2 SINGLE n 1.93 0.03 1.93 0.03 +FC6 FE2 C21 SINGLE n 1.93 0.03 1.93 0.03 +FC6 FE2 C22 SINGLE n 1.93 0.03 1.93 0.03 +FC6 FE2 C26 SINGLE n 1.93 0.03 1.93 0.03 +FC6 FE2 C23 SINGLE n 1.93 0.03 1.93 0.03 +FC6 FE2 C11 SINGLE n 1.93 0.03 1.93 0.03 +FC6 N24 C24 TRIPLE n 1.250 0.0200 1.250 0.0200 +FC6 C21 N25 TRIPLE n 1.250 0.0200 1.250 0.0200 +FC6 C22 N22 TRIPLE n 1.250 0.0200 1.250 0.0200 +FC6 C26 N21 TRIPLE n 1.250 0.0200 1.250 0.0200 +FC6 C23 N23 TRIPLE n 1.250 0.0200 1.250 0.0200 +FC6 C11 N11 TRIPLE n 1.250 0.0200 1.250 0.0200 loop_ _chem_comp_angle.comp_id @@ -82,56 +101,35 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FC6 N11 C11 FE2 180.000 3.000 -FC6 C11 FE2 C24 180.000 3.000 -FC6 C11 FE2 C21 90.000 3.000 -FC6 C11 FE2 C22 90.000 3.000 -FC6 C11 FE2 C26 90.000 3.000 -FC6 C11 FE2 C23 90.000 3.000 -FC6 C24 FE2 C21 90.000 3.000 -FC6 C24 FE2 C22 90.000 3.000 -FC6 C21 FE2 C22 90.000 3.000 -FC6 C24 FE2 C26 90.000 3.000 -FC6 C21 FE2 C26 90.000 3.000 -FC6 C22 FE2 C26 180.000 3.000 -FC6 C24 FE2 C23 90.000 3.000 -FC6 C21 FE2 C23 180.000 3.000 -FC6 C22 FE2 C23 90.000 3.000 -FC6 C26 FE2 C23 90.000 3.000 -FC6 FE2 C24 N24 180.000 3.000 -FC6 FE2 C21 N25 180.000 3.000 -FC6 FE2 C22 N22 180.000 3.000 -FC6 FE2 C26 N21 180.000 3.000 -FC6 FE2 C23 N23 180.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -FC6 var_1 N11 C11 FE2 C24 180.000 20.000 1 -FC6 var_2 N24 C24 FE2 C11 180.000 20.000 1 -FC6 var_3 N25 C21 FE2 C11 180.000 20.000 1 -FC6 var_4 N22 C22 FE2 C11 180.000 20.000 1 -FC6 var_5 N21 C26 FE2 C11 180.000 20.000 1 -FC6 var_6 N23 C23 FE2 C11 180.000 20.000 1 +FC6 FE2 C24 N24 180.00 5.0 +FC6 FE2 C21 N25 180.00 5.0 +FC6 FE2 C22 N22 180.00 5.0 +FC6 FE2 C26 N21 180.00 5.0 +FC6 FE2 C23 N23 180.00 5.0 +FC6 FE2 C11 N11 180.00 5.0 +FC6 C22 FE2 C11 90.0 2.22 +FC6 C22 FE2 C24 90.0 2.22 +FC6 C22 FE2 C21 90.0 2.22 +FC6 C22 FE2 C26 180.0 2.72 +FC6 C22 FE2 C23 90.0 2.22 +FC6 C11 FE2 C24 180.0 2.72 +FC6 C11 FE2 C21 90.0 2.22 +FC6 C11 FE2 C26 90.0 2.22 +FC6 C11 FE2 C23 90.0 2.22 +FC6 C24 FE2 C21 90.0 2.22 +FC6 C24 FE2 C26 90.0 2.22 +FC6 C24 FE2 C23 90.0 2.22 +FC6 C21 FE2 C26 90.0 2.22 +FC6 C21 FE2 C23 180.0 2.72 +FC6 C26 FE2 C23 90.0 2.22 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -FC6 chir_01 FE2 C11 C24 C21 cross4 C22 C23 C26 . . +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FC6 acedrg 311 'dictionary generator' +FC6 'acedrg_database' 12 'data source' +FC6 rdkit 2019.09.1 'Chemoinformatics tool' +FC6 servalcat 0.4.93 'optimization tool' +FC6 metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/FCE.cif b/f/FCE.cif new file mode 100644 index 000000000..9a6912397 --- /dev/null +++ b/f/FCE.cif @@ -0,0 +1,654 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +FCE FCE FERRICHROME NON-POLYMER 90 48 . + +data_comp_FCE +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +FCE FE FE FE FE 3.00 63.945 63.812 3.526 +FCE C1 C1 C C 0 59.477 62.808 -0.116 +FCE N1 N1 N NH1 0 61.220 61.471 0.930 +FCE O1 O1 O O 0 59.715 64.025 -0.035 +FCE C2 C2 C C 0 61.676 63.892 -5.631 +FCE N2 N2 N NH1 0 59.437 63.677 -4.567 +FCE O2 O2 O O 0 62.009 64.978 -5.119 +FCE C3 C3 C C 0 61.735 64.468 4.864 +FCE N3 N3 N NH1 0 63.868 60.999 -0.196 +FCE O3 O3 O O 0 62.848 64.981 4.742 +FCE C4 C4 C C 0 61.641 60.244 0.555 +FCE N4 N4 N NH1 0 63.927 62.572 -3.538 +FCE O4 O4 O O 0 60.870 59.336 0.208 +FCE C5 C5 C C 0 59.491 62.754 -3.600 +FCE N5 N5 N NH0 0 61.607 63.135 4.672 +FCE O5 O5 O O 0 60.248 61.763 -3.635 +FCE C6 C6 C C 0 65.646 62.010 4.563 +FCE N6 N6 N NH0 0 65.621 61.743 3.235 +FCE O6 O6 O O 0 65.238 63.110 4.937 +FCE C7 C7 C C 0 63.740 61.192 -1.526 +FCE N7 N7 N NH1 0 58.937 62.242 -1.211 +FCE O7 O7 O O 0 63.104 60.408 -2.252 +FCE C8 C8 C C 0 64.654 63.092 -4.569 +FCE N8 N8 N NH0 0 63.578 65.203 1.242 +FCE O8 O8 O O 0 65.094 65.319 2.871 +FCE C9 C9 C C 0 64.776 65.616 1.719 +FCE N9 N9 N NH1 0 62.557 62.970 -6.039 +FCE C10 C10 C CH1 0 59.828 61.885 1.061 +FCE O10 O10 O OC -1 62.620 62.439 4.233 +FCE C11 C11 C CH2 0 60.200 63.570 -5.810 +FCE O11 O11 O OC -1 65.100 62.610 2.411 +FCE C13 C13 C CH1 0 63.152 59.964 0.545 +FCE C14 C14 C CH2 0 58.531 62.939 -2.434 +FCE O14 O14 O OC -1 62.806 64.447 1.977 +FCE C16 C16 C CH1 0 64.434 62.403 -2.180 +FCE C17 C17 C CH2 0 64.006 63.159 -5.946 +FCE O17 O17 O O 0 65.820 63.515 -4.442 +FCE C18 C18 C CH2 0 59.556 62.523 2.435 +FCE C21 C21 C CH2 0 63.588 59.743 2.005 +FCE C24 C24 C CH2 0 64.347 63.749 -1.433 +FCE C25 C25 C CH2 0 59.795 61.633 3.681 +FCE C27 C27 C CH2 0 65.069 59.433 2.316 +FCE C29 C29 C CH2 0 62.958 64.269 -1.023 +FCE C30 C30 C CH2 0 60.476 62.236 4.928 +FCE C32 C32 C CH2 0 66.079 60.591 2.450 +FCE C34 C34 C CH2 0 62.916 65.454 -0.044 +FCE C35 C35 C CH3 0 66.127 61.010 5.610 +FCE C36 C36 C CH3 0 60.537 65.350 5.176 +FCE C37 C37 C CH3 0 65.734 66.442 0.875 +FCE H1 H1 H H 0 61.836 62.068 1.107 +FCE H2 H2 H H 0 58.923 64.395 -4.471 +FCE H4 H4 H H 0 64.408 61.521 0.241 +FCE H5 H5 H H 0 63.109 62.317 -3.692 +FCE H7 H7 H H 0 58.808 61.364 -1.227 +FCE H9 H9 H H 0 62.277 62.202 -6.384 +FCE H10 H10 H H 0 59.254 61.076 0.992 +FCE H11 H11 H H 0 60.101 62.662 -6.171 +FCE H12 H12 H H 0 59.825 64.192 -6.471 +FCE H13 H13 H H 0 63.291 59.106 0.060 +FCE H14 H14 H H 0 57.648 62.609 -2.709 +FCE H15 H15 H H 0 58.438 63.899 -2.250 +FCE H16 H16 H H 0 65.398 62.169 -2.252 +FCE H17 H17 H H 0 64.230 64.032 -6.336 +FCE H18 H18 H H 0 64.441 62.482 -6.510 +FCE H19 H19 H H 0 58.622 62.819 2.451 +FCE H20 H20 H H 0 60.111 63.326 2.510 +FCE H21 H21 H H 0 63.055 59.001 2.361 +FCE H22 H22 H H 0 63.332 60.537 2.514 +FCE H23 H23 H H 0 64.767 64.432 -1.995 +FCE H24 H24 H H 0 64.895 63.673 -0.623 +FCE H25 H25 H H 0 60.321 60.846 3.416 +FCE H26 H26 H H 0 58.924 61.281 3.967 +FCE H27 H27 H H 0 65.098 58.922 3.155 +FCE H28 H28 H H 0 65.408 58.825 1.624 +FCE H29 H29 H H 0 62.447 63.535 -0.621 +FCE H30 H30 H H 0 62.475 64.534 -1.835 +FCE H31 H31 H H 0 60.788 61.503 5.474 +FCE H32 H32 H H 0 59.805 62.698 5.437 +FCE H33 H33 H H 0 66.308 60.889 1.559 +FCE H34 H34 H H 0 66.886 60.241 2.846 +FCE H35 H35 H H 0 61.989 65.672 0.121 +FCE H36 H36 H H 0 63.316 66.216 -0.474 +FCE H37 H37 H H 0 66.641 60.304 5.195 +FCE H38 H38 H H 0 65.362 60.626 6.065 +FCE H39 H39 H H 0 66.686 61.467 6.257 +FCE H40 H40 H H 0 60.817 66.277 5.201 +FCE H41 H41 H H 0 60.168 65.103 6.037 +FCE H42 H42 H H 0 59.863 65.236 4.489 +FCE H43 H43 H H 0 65.964 65.951 0.071 +FCE H44 H44 H H 0 66.540 66.620 1.382 +FCE H45 H45 H H 0 65.314 67.281 0.634 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FCE C1 C(CCHN)(NCH)(O) +FCE N1 N(CCCH)(CCO)(H) +FCE O1 O(CCN) +FCE C2 C(CHHN)(NCH)(O) +FCE N2 N(CCHH)(CCO)(H) +FCE O2 O(CCN) +FCE C3 C(CH3)(NCO)(O) +FCE N3 N(CCCH)(CCO)(H) +FCE O3 O(CCN) +FCE C4 C(CCHN)(NCH)(O) +FCE N4 N(CCCH)(CCO)(H) +FCE O4 O(CCN) +FCE C5 C(CHHN)(NCH)(O) +FCE N5 N(CCHH)(CCO)(O) +FCE O5 O(CCN) +FCE C6 C(CH3)(NCO)(O) +FCE N6 N(CCHH)(CCO)(O) +FCE O6 O(CCN) +FCE C7 C(CCHN)(NCH)(O) +FCE N7 N(CCHH)(CCO)(H) +FCE O7 O(CCN) +FCE C8 C(CHHN)(NCH)(O) +FCE N8 N(CCHH)(CCO)(O) +FCE O8 O(CCN) +FCE C9 C(CH3)(NCO)(O) +FCE N9 N(CCHH)(CCO)(H) +FCE C10 C(CCHH)(CNO)(NCH)(H) +FCE O10 O(NCC) +FCE C11 C(CNO)(NCH)(H)2 +FCE O11 O(NCC) +FCE C13 C(CCHH)(CNO)(NCH)(H) +FCE C14 C(CNO)(NCH)(H)2 +FCE O14 O(NCC) +FCE C16 C(CCHH)(CNO)(NCH)(H) +FCE C17 C(CNO)(NCH)(H)2 +FCE O17 O(CCN) +FCE C18 C(CCHH)(CCHN)(H)2 +FCE C21 C(CCHH)(CCHN)(H)2 +FCE C24 C(CCHH)(CCHN)(H)2 +FCE C25 C(CCHH)(CHHN)(H)2 +FCE C27 C(CCHH)(CHHN)(H)2 +FCE C29 C(CCHH)(CHHN)(H)2 +FCE C30 C(CCHH)(NCO)(H)2 +FCE C32 C(CCHH)(NCO)(H)2 +FCE C34 C(CCHH)(NCO)(H)2 +FCE C35 C(CNO)(H)3 +FCE C36 C(CNO)(H)3 +FCE C37 C(CNO)(H)3 +FCE H1 H(NCC) +FCE H2 H(NCC) +FCE H4 H(NCC) +FCE H5 H(NCC) +FCE H7 H(NCC) +FCE H9 H(NCC) +FCE H10 H(CCCN) +FCE H11 H(CCHN) +FCE H12 H(CCHN) +FCE H13 H(CCCN) +FCE H14 H(CCHN) +FCE H15 H(CCHN) +FCE H16 H(CCCN) +FCE H17 H(CCHN) +FCE H18 H(CCHN) +FCE H19 H(CCCH) +FCE H20 H(CCCH) +FCE H21 H(CCCH) +FCE H22 H(CCCH) +FCE H23 H(CCCH) +FCE H24 H(CCCH) +FCE H25 H(CCCH) +FCE H26 H(CCCH) +FCE H27 H(CCCH) +FCE H28 H(CCCH) +FCE H29 H(CCCH) +FCE H30 H(CCCH) +FCE H31 H(CCHN) +FCE H32 H(CCHN) +FCE H33 H(CCHN) +FCE H34 H(CCHN) +FCE H35 H(CCHN) +FCE H36 H(CCHN) +FCE H37 H(CCHH) +FCE H38 H(CCHH) +FCE H39 H(CCHH) +FCE H40 H(CCHH) +FCE H41 H(CCHH) +FCE H42 H(CCHH) +FCE H43 H(CCHH) +FCE H44 H(CCHH) +FCE H45 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +FCE O14 FE SINGLE n 2.04 0.08 2.04 0.08 +FCE O11 FE SINGLE n 2.04 0.08 2.04 0.08 +FCE O8 FE SINGLE n 2.04 0.08 2.04 0.08 +FCE FE O10 SINGLE n 2.04 0.08 2.04 0.08 +FCE FE O6 SINGLE n 2.04 0.08 2.04 0.08 +FCE FE O3 SINGLE n 2.04 0.08 2.04 0.08 +FCE N9 C17 SINGLE n 1.459 0.0116 1.459 0.0116 +FCE C2 N9 SINGLE n 1.330 0.0100 1.330 0.0100 +FCE C8 C17 SINGLE n 1.515 0.0118 1.515 0.0118 +FCE C2 C11 SINGLE n 1.515 0.0118 1.515 0.0118 +FCE C2 O2 DOUBLE n 1.238 0.0200 1.238 0.0200 +FCE N2 C11 SINGLE n 1.459 0.0116 1.459 0.0116 +FCE N2 C5 SINGLE n 1.330 0.0100 1.330 0.0100 +FCE C8 O17 DOUBLE n 1.238 0.0200 1.238 0.0200 +FCE N4 C8 SINGLE n 1.339 0.0146 1.339 0.0146 +FCE C5 O5 DOUBLE n 1.238 0.0200 1.238 0.0200 +FCE C5 C14 SINGLE n 1.515 0.0118 1.515 0.0118 +FCE N4 C16 SINGLE n 1.451 0.0100 1.451 0.0100 +FCE N7 C14 SINGLE n 1.459 0.0116 1.459 0.0116 +FCE C16 C24 SINGLE n 1.532 0.0105 1.532 0.0105 +FCE C7 C16 SINGLE n 1.529 0.0100 1.529 0.0100 +FCE C7 O7 DOUBLE n 1.235 0.0159 1.235 0.0159 +FCE C24 C29 SINGLE n 1.520 0.0200 1.520 0.0200 +FCE N3 C7 SINGLE n 1.338 0.0100 1.338 0.0100 +FCE C1 N7 SINGLE n 1.328 0.0141 1.328 0.0141 +FCE C29 C34 SINGLE n 1.521 0.0200 1.521 0.0200 +FCE N8 C34 SINGLE n 1.455 0.0111 1.455 0.0111 +FCE C1 O1 DOUBLE n 1.235 0.0159 1.235 0.0159 +FCE C1 C10 SINGLE n 1.529 0.0100 1.529 0.0100 +FCE N3 C13 SINGLE n 1.451 0.0100 1.451 0.0100 +FCE N1 C4 SINGLE n 1.338 0.0100 1.338 0.0100 +FCE N1 C10 SINGLE n 1.451 0.0100 1.451 0.0100 +FCE C9 C37 SINGLE n 1.503 0.0198 1.503 0.0198 +FCE C4 C13 SINGLE n 1.529 0.0100 1.529 0.0100 +FCE C13 C21 SINGLE n 1.532 0.0105 1.532 0.0105 +FCE C4 O4 DOUBLE n 1.235 0.0159 1.235 0.0159 +FCE C10 C18 SINGLE n 1.532 0.0105 1.532 0.0105 +FCE N8 C9 SINGLE n 1.336 0.0134 1.336 0.0134 +FCE N8 O14 SINGLE n 1.298 0.0200 1.298 0.0200 +FCE O8 C9 DOUBLE n 1.229 0.0152 1.229 0.0152 +FCE C27 C32 SINGLE n 1.521 0.0200 1.521 0.0200 +FCE N6 C32 SINGLE n 1.455 0.0111 1.455 0.0111 +FCE N6 O11 SINGLE n 1.298 0.0200 1.298 0.0200 +FCE C21 C27 SINGLE n 1.520 0.0200 1.520 0.0200 +FCE C18 C25 SINGLE n 1.520 0.0200 1.520 0.0200 +FCE C6 N6 SINGLE n 1.336 0.0134 1.336 0.0134 +FCE C25 C30 SINGLE n 1.521 0.0200 1.521 0.0200 +FCE C6 O6 DOUBLE n 1.229 0.0152 1.229 0.0152 +FCE C6 C35 SINGLE n 1.503 0.0198 1.503 0.0198 +FCE N5 O10 SINGLE n 1.298 0.0200 1.298 0.0200 +FCE C3 O3 DOUBLE n 1.229 0.0152 1.229 0.0152 +FCE N5 C30 SINGLE n 1.455 0.0111 1.455 0.0111 +FCE C3 N5 SINGLE n 1.336 0.0134 1.336 0.0134 +FCE C3 C36 SINGLE n 1.503 0.0198 1.503 0.0198 +FCE N1 H1 SINGLE n 1.013 0.0120 0.872 0.0200 +FCE N2 H2 SINGLE n 1.013 0.0120 0.885 0.0200 +FCE N3 H4 SINGLE n 1.013 0.0120 0.872 0.0200 +FCE N4 H5 SINGLE n 1.013 0.0120 0.872 0.0200 +FCE N7 H7 SINGLE n 1.013 0.0120 0.885 0.0200 +FCE N9 H9 SINGLE n 1.013 0.0120 0.885 0.0200 +FCE C10 H10 SINGLE n 1.092 0.0100 0.995 0.0153 +FCE C11 H11 SINGLE n 1.092 0.0100 0.982 0.0200 +FCE C11 H12 SINGLE n 1.092 0.0100 0.982 0.0200 +FCE C13 H13 SINGLE n 1.092 0.0100 0.995 0.0153 +FCE C14 H14 SINGLE n 1.092 0.0100 0.982 0.0200 +FCE C14 H15 SINGLE n 1.092 0.0100 0.982 0.0200 +FCE C16 H16 SINGLE n 1.092 0.0100 0.995 0.0153 +FCE C17 H17 SINGLE n 1.092 0.0100 0.982 0.0200 +FCE C17 H18 SINGLE n 1.092 0.0100 0.982 0.0200 +FCE C18 H19 SINGLE n 1.092 0.0100 0.980 0.0200 +FCE C18 H20 SINGLE n 1.092 0.0100 0.980 0.0200 +FCE C21 H21 SINGLE n 1.092 0.0100 0.980 0.0200 +FCE C21 H22 SINGLE n 1.092 0.0100 0.980 0.0200 +FCE C24 H23 SINGLE n 1.092 0.0100 0.980 0.0200 +FCE C24 H24 SINGLE n 1.092 0.0100 0.980 0.0200 +FCE C25 H25 SINGLE n 1.092 0.0100 0.982 0.0161 +FCE C25 H26 SINGLE n 1.092 0.0100 0.982 0.0161 +FCE C27 H27 SINGLE n 1.092 0.0100 0.982 0.0161 +FCE C27 H28 SINGLE n 1.092 0.0100 0.982 0.0161 +FCE C29 H29 SINGLE n 1.092 0.0100 0.982 0.0161 +FCE C29 H30 SINGLE n 1.092 0.0100 0.982 0.0161 +FCE C30 H31 SINGLE n 1.092 0.0100 0.965 0.0200 +FCE C30 H32 SINGLE n 1.092 0.0100 0.965 0.0200 +FCE C32 H33 SINGLE n 1.092 0.0100 0.965 0.0200 +FCE C32 H34 SINGLE n 1.092 0.0100 0.965 0.0200 +FCE C34 H35 SINGLE n 1.092 0.0100 0.965 0.0200 +FCE C34 H36 SINGLE n 1.092 0.0100 0.965 0.0200 +FCE C35 H37 SINGLE n 1.092 0.0100 0.969 0.0173 +FCE C35 H38 SINGLE n 1.092 0.0100 0.969 0.0173 +FCE C35 H39 SINGLE n 1.092 0.0100 0.969 0.0173 +FCE C36 H40 SINGLE n 1.092 0.0100 0.969 0.0173 +FCE C36 H41 SINGLE n 1.092 0.0100 0.969 0.0173 +FCE C36 H42 SINGLE n 1.092 0.0100 0.969 0.0173 +FCE C37 H43 SINGLE n 1.092 0.0100 0.969 0.0173 +FCE C37 H44 SINGLE n 1.092 0.0100 0.969 0.0173 +FCE C37 H45 SINGLE n 1.092 0.0100 0.969 0.0173 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +FCE FE O14 N8 109.47 5.0 +FCE FE O11 N6 109.47 5.0 +FCE FE O8 C9 109.47 5.0 +FCE FE O10 N5 109.47 5.0 +FCE FE O6 C6 109.47 5.0 +FCE FE O3 C3 109.47 5.0 +FCE N7 C1 O1 122.744 1.50 +FCE N7 C1 C10 116.969 1.50 +FCE O1 C1 C10 120.287 1.57 +FCE C4 N1 C10 121.281 2.58 +FCE C4 N1 H1 119.282 3.00 +FCE C10 N1 H1 119.437 1.59 +FCE N9 C2 C11 115.829 1.85 +FCE N9 C2 O2 123.141 1.50 +FCE C11 C2 O2 121.030 1.56 +FCE C11 N2 C5 121.093 1.61 +FCE C11 N2 H2 119.649 3.00 +FCE C5 N2 H2 119.257 2.01 +FCE O3 C3 N5 122.404 1.73 +FCE O3 C3 C36 122.227 1.50 +FCE N5 C3 C36 115.369 3.00 +FCE C7 N3 C13 121.281 2.58 +FCE C7 N3 H4 119.282 3.00 +FCE C13 N3 H4 119.437 1.59 +FCE N1 C4 C13 116.628 2.03 +FCE N1 C4 O4 122.897 1.50 +FCE C13 C4 O4 120.475 1.57 +FCE C8 N4 C16 122.368 1.50 +FCE C8 N4 H5 118.679 3.00 +FCE C16 N4 H5 118.954 1.59 +FCE N2 C5 O5 123.141 1.50 +FCE N2 C5 C14 115.829 1.85 +FCE O5 C5 C14 121.030 1.56 +FCE O10 N5 C30 114.858 2.93 +FCE O10 N5 C3 122.663 1.50 +FCE C30 N5 C3 122.479 3.00 +FCE N6 C6 O6 122.404 1.73 +FCE N6 C6 C35 115.369 3.00 +FCE O6 C6 C35 122.227 1.50 +FCE C32 N6 O11 114.858 2.93 +FCE C32 N6 C6 122.479 3.00 +FCE O11 N6 C6 122.663 1.50 +FCE C16 C7 O7 120.475 1.57 +FCE C16 C7 N3 116.628 2.03 +FCE O7 C7 N3 122.897 1.50 +FCE C14 N7 C1 121.533 3.00 +FCE C14 N7 H7 119.647 3.00 +FCE C1 N7 H7 118.820 3.00 +FCE C17 C8 O17 120.941 1.56 +FCE C17 C8 N4 115.555 2.01 +FCE O17 C8 N4 123.504 1.50 +FCE C34 N8 C9 122.479 3.00 +FCE C34 N8 O14 114.858 2.93 +FCE C9 N8 O14 122.663 1.50 +FCE C37 C9 N8 115.369 3.00 +FCE C37 C9 O8 122.227 1.50 +FCE N8 C9 O8 122.404 1.73 +FCE C17 N9 C2 121.093 1.61 +FCE C17 N9 H9 119.649 3.00 +FCE C2 N9 H9 119.257 2.01 +FCE C1 C10 N1 111.523 3.00 +FCE C1 C10 C18 110.499 3.00 +FCE C1 C10 H10 107.861 1.50 +FCE N1 C10 C18 110.740 2.58 +FCE N1 C10 H10 107.845 1.50 +FCE C18 C10 H10 108.286 1.50 +FCE C2 C11 N2 112.031 3.00 +FCE C2 C11 H11 108.839 1.76 +FCE C2 C11 H12 108.839 1.76 +FCE N2 C11 H11 109.295 1.50 +FCE N2 C11 H12 109.295 1.50 +FCE H11 C11 H12 107.977 1.96 +FCE N3 C13 C4 111.523 3.00 +FCE N3 C13 C21 110.740 2.58 +FCE N3 C13 H13 107.845 1.50 +FCE C4 C13 C21 110.499 3.00 +FCE C4 C13 H13 107.861 1.50 +FCE C21 C13 H13 108.286 1.50 +FCE C5 C14 N7 112.031 3.00 +FCE C5 C14 H14 108.839 1.76 +FCE C5 C14 H15 108.839 1.76 +FCE N7 C14 H14 109.295 1.50 +FCE N7 C14 H15 109.295 1.50 +FCE H14 C14 H15 107.977 1.96 +FCE N4 C16 C24 110.740 2.58 +FCE N4 C16 C7 111.523 3.00 +FCE N4 C16 H16 107.845 1.50 +FCE C24 C16 C7 110.499 3.00 +FCE C24 C16 H16 108.286 1.50 +FCE C7 C16 H16 107.861 1.50 +FCE N9 C17 C8 112.031 3.00 +FCE N9 C17 H17 109.295 1.50 +FCE N9 C17 H18 109.295 1.50 +FCE C8 C17 H17 108.839 1.76 +FCE C8 C17 H18 108.839 1.76 +FCE H17 C17 H18 107.977 1.96 +FCE C10 C18 C25 113.119 3.00 +FCE C10 C18 H19 108.732 1.50 +FCE C10 C18 H20 108.732 1.50 +FCE C25 C18 H19 108.721 1.50 +FCE C25 C18 H20 108.721 1.50 +FCE H19 C18 H20 107.655 1.50 +FCE C13 C21 C27 113.119 3.00 +FCE C13 C21 H21 108.732 1.50 +FCE C13 C21 H22 108.732 1.50 +FCE C27 C21 H21 108.721 1.50 +FCE C27 C21 H22 108.721 1.50 +FCE H21 C21 H22 107.655 1.50 +FCE C16 C24 C29 113.119 3.00 +FCE C16 C24 H23 108.732 1.50 +FCE C16 C24 H24 108.732 1.50 +FCE C29 C24 H23 108.721 1.50 +FCE C29 C24 H24 108.721 1.50 +FCE H23 C24 H24 107.655 1.50 +FCE C18 C25 C30 114.822 3.00 +FCE C18 C25 H25 109.216 1.64 +FCE C18 C25 H26 109.216 1.64 +FCE C30 C25 H25 108.518 1.50 +FCE C30 C25 H26 108.518 1.50 +FCE H25 C25 H26 107.958 2.23 +FCE C32 C27 C21 114.822 3.00 +FCE C32 C27 H27 108.518 1.50 +FCE C32 C27 H28 108.518 1.50 +FCE C21 C27 H27 109.216 1.64 +FCE C21 C27 H28 109.216 1.64 +FCE H27 C27 H28 107.958 2.23 +FCE C24 C29 C34 114.822 3.00 +FCE C24 C29 H29 109.216 1.64 +FCE C24 C29 H30 109.216 1.64 +FCE C34 C29 H29 108.518 1.50 +FCE C34 C29 H30 108.518 1.50 +FCE H29 C29 H30 107.958 2.23 +FCE C25 C30 N5 112.266 2.83 +FCE C25 C30 H31 109.148 1.50 +FCE C25 C30 H32 109.148 1.50 +FCE N5 C30 H31 109.678 1.50 +FCE N5 C30 H32 109.678 1.50 +FCE H31 C30 H32 108.421 1.50 +FCE C27 C32 N6 112.266 2.83 +FCE C27 C32 H33 109.148 1.50 +FCE C27 C32 H34 109.148 1.50 +FCE N6 C32 H33 109.678 1.50 +FCE N6 C32 H34 109.678 1.50 +FCE H33 C32 H34 108.421 1.50 +FCE C29 C34 N8 112.266 2.83 +FCE C29 C34 H35 109.148 1.50 +FCE C29 C34 H36 109.148 1.50 +FCE N8 C34 H35 109.678 1.50 +FCE N8 C34 H36 109.678 1.50 +FCE H35 C34 H36 108.421 1.50 +FCE C6 C35 H37 109.439 1.50 +FCE C6 C35 H38 109.439 1.50 +FCE C6 C35 H39 109.439 1.50 +FCE H37 C35 H38 109.363 2.66 +FCE H37 C35 H39 109.363 2.66 +FCE H38 C35 H39 109.363 2.66 +FCE C3 C36 H40 109.439 1.50 +FCE C3 C36 H41 109.439 1.50 +FCE C3 C36 H42 109.439 1.50 +FCE H40 C36 H41 109.363 2.66 +FCE H40 C36 H42 109.363 2.66 +FCE H41 C36 H42 109.363 2.66 +FCE C9 C37 H43 109.439 1.50 +FCE C9 C37 H44 109.439 1.50 +FCE C9 C37 H45 109.439 1.50 +FCE H43 C37 H44 109.363 2.66 +FCE H43 C37 H45 109.363 2.66 +FCE H44 C37 H45 109.363 2.66 +FCE O6 FE O8 90.02 6.12 +FCE O6 FE O11 90.02 6.12 +FCE O6 FE O3 90.02 6.12 +FCE O6 FE O14 180.0 10.18 +FCE O6 FE O10 90.02 6.12 +FCE O8 FE O11 90.02 6.12 +FCE O8 FE O3 90.02 6.12 +FCE O8 FE O14 90.02 6.12 +FCE O8 FE O10 180.0 10.18 +FCE O11 FE O3 180.0 10.18 +FCE O11 FE O14 90.02 6.12 +FCE O11 FE O10 90.02 6.12 +FCE O3 FE O14 90.02 6.12 +FCE O3 FE O10 90.02 6.12 +FCE O14 FE O10 90.02 6.12 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +FCE sp2_sp2_1 O1 C1 N7 C14 0.000 5.0 2 +FCE sp2_sp3_1 N7 C1 C10 N1 0.000 20.0 6 +FCE sp2_sp2_2 C17 C8 N4 C16 180.000 5.0 2 +FCE sp2_sp3_2 C8 N4 C16 C24 0.000 20.0 6 +FCE sp2_sp3_3 N2 C5 C14 N7 120.000 20.0 6 +FCE sp2_sp3_4 O10 N5 C30 C25 120.000 20.0 6 +FCE sp2_sp2_3 O6 C6 N6 C32 0.000 5.0 2 +FCE sp2_sp3_5 N6 C6 C35 H37 0.000 20.0 6 +FCE sp2_sp3_6 O11 N6 C32 C27 120.000 20.0 6 +FCE sp2_sp3_7 O7 C7 C16 N4 0.000 20.0 6 +FCE sp2_sp3_8 C1 N7 C14 C5 120.000 20.0 6 +FCE sp2_sp3_9 C4 N1 C10 C1 0.000 20.0 6 +FCE sp2_sp2_4 C13 C4 N1 C10 180.000 5.0 2 +FCE sp2_sp3_10 O17 C8 C17 N9 120.000 20.0 6 +FCE sp2_sp2_5 C37 C9 N8 C34 180.000 5.0 2 +FCE sp2_sp3_11 C9 N8 C34 C29 120.000 20.0 6 +FCE sp2_sp3_12 N8 C9 C37 H43 0.000 20.0 6 +FCE sp2_sp3_13 C2 N9 C17 C8 120.000 20.0 6 +FCE sp3_sp3_1 C1 C10 C18 C25 180.000 10.0 3 +FCE sp3_sp3_2 N3 C13 C21 C27 180.000 10.0 3 +FCE sp3_sp3_3 N4 C16 C24 C29 180.000 10.0 3 +FCE sp3_sp3_4 C10 C18 C25 C30 180.000 10.0 3 +FCE sp3_sp3_5 C13 C21 C27 C32 180.000 10.0 3 +FCE sp3_sp3_6 C16 C24 C29 C34 180.000 10.0 3 +FCE sp3_sp3_7 C18 C25 C30 N5 180.000 10.0 3 +FCE sp2_sp2_6 C11 C2 N9 C17 180.000 5.0 2 +FCE sp2_sp3_14 N9 C2 C11 N2 120.000 20.0 6 +FCE sp3_sp3_8 C21 C27 C32 N6 180.000 10.0 3 +FCE sp3_sp3_9 C24 C29 C34 N8 180.000 10.0 3 +FCE sp2_sp2_7 O5 C5 N2 C11 0.000 5.0 2 +FCE sp2_sp3_15 C5 N2 C11 C2 120.000 20.0 6 +FCE sp2_sp2_8 O3 C3 N5 O10 180.000 5.0 2 +FCE sp2_sp3_16 O3 C3 C36 H40 0.000 20.0 6 +FCE sp2_sp2_9 C16 C7 N3 C13 180.000 5.0 2 +FCE sp2_sp3_17 C7 N3 C13 C4 0.000 20.0 6 +FCE sp2_sp3_18 N1 C4 C13 N3 0.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +FCE chir_1 C10 N1 C1 C18 positive +FCE chir_2 C13 N3 C4 C21 positive +FCE chir_3 C16 N4 C7 C24 positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +FCE plan-1 C1 0.020 +FCE plan-1 C10 0.020 +FCE plan-1 N7 0.020 +FCE plan-1 O1 0.020 +FCE plan-2 C10 0.020 +FCE plan-2 C4 0.020 +FCE plan-2 H1 0.020 +FCE plan-2 N1 0.020 +FCE plan-3 C11 0.020 +FCE plan-3 C2 0.020 +FCE plan-3 N9 0.020 +FCE plan-3 O2 0.020 +FCE plan-4 C11 0.020 +FCE plan-4 C5 0.020 +FCE plan-4 H2 0.020 +FCE plan-4 N2 0.020 +FCE plan-5 C3 0.020 +FCE plan-5 C36 0.020 +FCE plan-5 N5 0.020 +FCE plan-5 O3 0.020 +FCE plan-6 C13 0.020 +FCE plan-6 C7 0.020 +FCE plan-6 H4 0.020 +FCE plan-6 N3 0.020 +FCE plan-7 C13 0.020 +FCE plan-7 C4 0.020 +FCE plan-7 N1 0.020 +FCE plan-7 O4 0.020 +FCE plan-8 C16 0.020 +FCE plan-8 C8 0.020 +FCE plan-8 H5 0.020 +FCE plan-8 N4 0.020 +FCE plan-9 C14 0.020 +FCE plan-9 C5 0.020 +FCE plan-9 N2 0.020 +FCE plan-9 O5 0.020 +FCE plan-10 C3 0.020 +FCE plan-10 C30 0.020 +FCE plan-10 N5 0.020 +FCE plan-10 O10 0.020 +FCE plan-11 C35 0.020 +FCE plan-11 C6 0.020 +FCE plan-11 N6 0.020 +FCE plan-11 O6 0.020 +FCE plan-12 C32 0.020 +FCE plan-12 C6 0.020 +FCE plan-12 N6 0.020 +FCE plan-12 O11 0.020 +FCE plan-13 C16 0.020 +FCE plan-13 C7 0.020 +FCE plan-13 N3 0.020 +FCE plan-13 O7 0.020 +FCE plan-14 C1 0.020 +FCE plan-14 C14 0.020 +FCE plan-14 H7 0.020 +FCE plan-14 N7 0.020 +FCE plan-15 C17 0.020 +FCE plan-15 C8 0.020 +FCE plan-15 N4 0.020 +FCE plan-15 O17 0.020 +FCE plan-16 C34 0.020 +FCE plan-16 C9 0.020 +FCE plan-16 N8 0.020 +FCE plan-16 O14 0.020 +FCE plan-17 C37 0.020 +FCE plan-17 C9 0.020 +FCE plan-17 N8 0.020 +FCE plan-17 O8 0.020 +FCE plan-18 C17 0.020 +FCE plan-18 C2 0.020 +FCE plan-18 H9 0.020 +FCE plan-18 N9 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FCE acedrg 311 'dictionary generator' +FCE 'acedrg_database' 12 'data source' +FCE rdkit 2019.09.1 'Chemoinformatics tool' +FCE servalcat 0.4.93 'optimization tool' +FCE metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/FCI.cif b/f/FCI.cif index d6b7bc141..1ffd50584 100644 --- a/f/FCI.cif +++ b/f/FCI.cif @@ -7,113 +7,114 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FCI FCI 'FERRICROCIN-IRON ' NON-POLYMER 95 51 . +FCI FCI FERRICROCIN-IRON NON-POLYMER 94 50 . data_comp_FCI loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FCI O17 O O 0.000 0.000 0.000 0.000 -FCI C8 C C 0.000 -0.159 -1.211 0.276 -FCI C17 C CH2 0.000 0.879 -1.981 1.080 -FCI H171 H H 0.000 0.812 -1.621 2.109 -FCI H172 H H 0.000 1.856 -1.719 0.667 -FCI N9 N NH1 0.000 0.713 -3.433 1.059 -FCI HN9 H H 0.000 0.319 -3.877 1.876 -FCI C2 C C 0.000 1.049 -4.204 0.029 -FCI O2 O O 0.000 1.489 -3.682 -1.016 -FCI C11 C CH1 0.000 0.866 -5.719 0.126 -FCI H11 H H 0.000 1.842 -6.194 -0.046 -FCI C38 C CH2 0.000 0.385 -6.110 1.526 -FCI H381 H H 0.000 -0.684 -6.331 1.479 -FCI H382 H H 0.000 0.551 -5.267 2.200 -FCI O18 O OH1 0.000 1.085 -7.249 2.007 -FCI H18 H H 0.000 0.762 -7.474 2.890 -FCI N2 N NH1 0.000 -0.062 -6.211 -0.884 -FCI HN2 H H 0.000 0.202 -7.018 -1.431 -FCI C5 C C 0.000 -1.241 -5.642 -1.116 -FCI O5 O O 0.000 -1.622 -4.666 -0.437 -FCI C14 C CH2 0.000 -2.112 -6.222 -2.205 -FCI H141 H H 0.000 -2.427 -7.219 -1.892 -FCI H142 H H 0.000 -1.512 -6.299 -3.114 -FCI N7 N NH1 0.000 -3.288 -5.399 -2.466 -FCI HN7 H H 0.000 -3.429 -4.575 -1.899 -FCI C1 C C 0.000 -4.186 -5.674 -3.408 -FCI O1 O O 0.000 -4.038 -6.680 -4.134 -FCI N4 N NH1 0.000 -1.269 -1.825 -0.110 -FCI HN4 H H 0.000 -1.407 -2.796 0.131 -FCI C16 C CH1 0.000 -2.291 -1.129 -0.870 -FCI H16 H H 0.000 -2.325 -0.115 -0.448 -FCI C24 C CH2 0.000 -1.899 -0.940 -2.341 -FCI H241 H H 0.000 -0.927 -0.442 -2.356 -FCI H242 H H 0.000 -2.648 -0.288 -2.794 -FCI C29 C CH2 0.000 -1.815 -2.237 -3.123 -FCI H291 H H 0.000 -2.755 -2.777 -2.991 -FCI H292 H H 0.000 -0.995 -2.831 -2.714 -FCI C34 C CH2 0.000 -1.575 -1.987 -4.603 -FCI H341 H H 0.000 -1.616 -2.947 -5.121 -FCI H342 H H 0.000 -0.579 -1.555 -4.718 -FCI N8 N N 0.000 -2.574 -1.077 -5.175 -FCI O14 O O2 0.000 -3.850 -1.493 -4.948 -FCI FE FE FE 0.000 -5.216 -0.092 -5.533 -FCI O3 O O2 0.000 -5.938 -0.472 -7.565 -FCI C3 C C 0.000 -6.488 -1.586 -7.670 -FCI C36 C CH3 0.000 -6.694 -2.194 -8.991 -FCI H363 H H 0.000 -6.184 -3.118 -9.030 -FCI H362 H H 0.000 -7.729 -2.348 -9.143 -FCI H361 H H 0.000 -6.316 -1.544 -9.733 -FCI O6 O O2 0.000 -5.813 1.904 -5.412 -FCI C6 C C 0.000 -6.155 2.190 -4.244 -FCI C35 C CH3 0.000 -7.002 3.366 -3.971 -FCI H353 H H 0.000 -7.894 3.049 -3.501 -FCI H352 H H 0.000 -6.480 4.030 -3.336 -FCI H351 H H 0.000 -7.230 3.848 -4.884 -FCI O8 O O2 0.000 -3.427 0.696 -6.263 -FCI C9 C C 0.000 -2.421 0.069 -5.866 -FCI C37 C CH3 0.000 -1.062 0.575 -6.161 -FCI H373 H H 0.000 -0.550 0.749 -5.253 -FCI H372 H H 0.000 -0.540 -0.144 -6.734 -FCI H371 H H 0.000 -1.138 1.478 -6.707 -FCI O10 O O2 0.000 -6.670 -1.620 -5.367 -FCI N5 N N 0.000 -6.894 -2.238 -6.570 -FCI C30 C CH2 0.000 -7.561 -3.541 -6.427 -FCI H301 H H 0.000 -7.150 -4.224 -7.173 -FCI H302 H H 0.000 -8.629 -3.404 -6.610 -FCI C25 C CH2 0.000 -7.357 -4.114 -5.052 -FCI H251 H H 0.000 -8.163 -4.819 -4.840 -FCI H252 H H 0.000 -7.385 -3.301 -4.324 -FCI C18 C CH2 0.000 -6.021 -4.828 -4.963 -FCI H181 H H 0.000 -5.352 -4.366 -5.693 -FCI H182 H H 0.000 -6.188 -5.872 -5.235 -FCI C10 C CH1 0.000 -5.391 -4.756 -3.575 -FCI H10 H H 0.000 -6.146 -5.264 -2.959 -FCI N1 N NH1 0.000 -5.389 -3.419 -3.000 -FCI HN1 H H 0.000 -4.748 -2.730 -3.367 -FCI C4 C C 0.000 -6.202 -3.074 -2.008 -FCI O4 O O 0.000 -7.059 -3.877 -1.587 -FCI O11 O O2 0.000 -4.947 0.348 -3.547 -FCI N6 N N 0.000 -5.743 1.422 -3.222 -FCI C32 C CH2 0.000 -6.007 1.546 -1.771 -FCI H321 H H 0.000 -6.250 2.591 -1.567 -FCI H322 H H 0.000 -5.089 1.277 -1.244 -FCI C27 C CH2 0.000 -7.150 0.653 -1.292 -FCI H271 H H 0.000 -8.091 1.153 -1.530 -FCI H272 H H 0.000 -7.061 0.543 -0.209 -FCI C21 C CH2 0.000 -7.122 -0.721 -1.948 -FCI H211 H H 0.000 -6.958 -0.554 -3.015 -FCI H212 H H 0.000 -8.111 -1.159 -1.797 -FCI C13 C CH1 0.000 -6.046 -1.680 -1.406 -FCI H13 H H 0.000 -6.262 -1.793 -0.334 -FCI N3 N NH1 0.000 -4.689 -1.158 -1.481 -FCI HN3 H H 0.000 -4.484 -0.395 -2.111 -FCI C7 C C 0.000 -3.714 -1.670 -0.734 -FCI O7 O O 0.000 -3.965 -2.581 0.086 +FCI FE FE FE FE 3.00 81.261 73.361 51.733 +FCI C1 C1 C C 0 83.106 69.373 55.962 +FCI C2 C2 C C 0 84.075 73.835 61.076 +FCI C3 C3 C C 0 82.320 71.343 50.270 +FCI C4 C4 C C 0 79.808 70.221 55.520 +FCI C5 C5 C C 0 83.607 71.344 59.188 +FCI C6 C6 C C 0 78.659 74.021 51.176 +FCI C7 C7 C C 0 80.013 73.027 57.070 +FCI C8 C8 C C 0 81.525 75.477 59.343 +FCI C9 C9 C C 0 82.892 75.202 52.761 +FCI C10 C10 C CH1 0 82.033 69.294 54.856 +FCI C11 C11 C CH1 0 84.630 72.415 61.280 +FCI C13 C13 C CH1 0 78.878 71.443 55.530 +FCI C14 C14 C CH2 0 83.983 70.465 58.003 +FCI C16 C16 C CH1 0 80.792 74.346 57.244 +FCI C17 C17 C CH2 0 82.054 75.295 60.759 +FCI C18 C18 C CH2 0 82.658 69.286 53.444 +FCI C21 C21 C CH2 0 78.083 71.501 54.213 +FCI C24 C24 C CH2 0 81.900 74.684 56.227 +FCI C25 C25 C CH2 0 81.868 68.592 52.304 +FCI C27 C27 C CH2 0 77.124 72.691 53.967 +FCI C29 C29 C CH2 0 82.958 73.605 55.920 +FCI C30 C30 C CH2 0 80.989 69.395 51.322 +FCI C32 C32 C CH2 0 77.690 74.071 53.559 +FCI C34 C34 C CH2 0 83.879 73.844 54.712 +FCI C35 C35 C CH3 0 77.336 74.103 50.421 +FCI C36 C36 C CH3 0 83.268 70.520 49.402 +FCI C37 C37 C CH3 0 83.400 76.567 53.203 +FCI C38 C38 C CH2 0 83.974 71.644 62.431 +FCI N1 N1 N NH1 0 81.006 70.332 54.906 +FCI N2 N2 N NH1 0 84.621 71.632 60.044 +FCI N3 N3 N NH1 0 79.640 72.650 55.831 +FCI N4 N4 N NH1 0 81.376 74.359 58.579 +FCI N5 N5 N NH0 0 81.384 70.785 51.072 +FCI N6 N6 N NH0 0 78.734 74.032 52.528 +FCI N7 N7 N NH1 0 82.965 70.268 56.965 +FCI N8 N8 N NH0 0 83.157 74.069 53.455 +FCI N9 N9 N NH1 0 82.743 74.029 61.020 +FCI O1 O1 O O 0 84.053 68.567 55.936 +FCI O2 O2 O O 0 84.891 74.763 60.965 +FCI O3 O3 O O 0 82.402 72.571 50.239 +FCI O4 O4 O O 0 79.422 69.181 56.076 +FCI O5 O5 O O 0 82.436 71.740 59.336 +FCI O6 O6 O O 0 79.706 73.940 50.533 +FCI O7 O7 O O 0 79.748 72.350 58.078 +FCI O8 O8 O O 0 82.211 75.122 51.738 +FCI O10 O10 O OC -1 80.625 71.540 51.808 +FCI O11 O11 O OC -1 79.903 74.018 53.115 +FCI O14 O14 O OC -1 82.729 72.920 53.012 +FCI O17 O17 O O 0 81.263 76.629 58.943 +FCI O18 O18 O OH1 0 84.926 70.890 63.166 +FCI H10 H10 H H 0 81.574 68.420 54.979 +FCI H11 H11 H H 0 85.596 72.523 61.516 +FCI H13 H13 H H 0 78.221 71.310 56.266 +FCI H141 H141 H H 0 84.243 69.587 58.358 +FCI H142 H142 H H 0 84.783 70.851 57.585 +FCI H16 H16 H H 0 80.120 75.078 57.204 +FCI H171 H171 H H 0 81.294 75.371 61.377 +FCI H172 H172 H H 0 82.659 76.042 60.958 +FCI H181 H181 H H 0 83.529 68.843 53.497 +FCI H182 H182 H H 0 82.834 70.212 53.183 +FCI H211 H211 H H 0 77.553 70.679 54.153 +FCI H212 H212 H H 0 78.721 71.474 53.480 +FCI H241 H241 H H 0 82.370 75.482 56.547 +FCI H242 H242 H H 0 81.462 74.931 55.386 +FCI H251 H251 H H 0 81.293 67.902 52.703 +FCI H252 H252 H H 0 82.518 68.094 51.762 +FCI H271 H271 H H 0 76.588 72.823 54.780 +FCI H272 H272 H H 0 76.486 72.421 53.272 +FCI H291 H291 H H 0 82.504 72.747 55.776 +FCI H292 H292 H H 0 83.526 73.493 56.713 +FCI H301 H301 H H 0 80.083 69.381 51.660 +FCI H302 H302 H H 0 80.981 68.922 50.481 +FCI H321 H321 H H 0 78.046 74.493 54.352 +FCI H322 H322 H H 0 76.958 74.618 53.251 +FCI H341 H341 H H 0 84.452 73.072 54.612 +FCI H342 H342 H H 0 84.445 74.598 54.906 +FCI H351 H351 H H 0 76.614 73.760 50.966 +FCI H352 H352 H H 0 77.396 73.574 49.611 +FCI H353 H353 H H 0 77.155 75.026 50.187 +FCI H361 H361 H H 0 83.333 69.616 49.739 +FCI H362 H362 H H 0 84.148 70.925 49.415 +FCI H363 H363 H H 0 82.938 70.503 48.491 +FCI H371 H371 H H 0 83.255 76.680 54.155 +FCI H372 H372 H H 0 82.914 77.259 52.730 +FCI H373 H373 H H 0 84.345 76.642 53.002 +FCI H381 H381 H H 0 83.289 71.037 62.072 +FCI H382 H382 H H 0 83.527 72.276 63.038 +FCI HN1 HN1 H H 0 81.175 71.095 54.511 +FCI HN2 HN2 H H 0 85.413 71.311 59.853 +FCI HN3 HN3 H H 0 79.905 73.139 55.163 +FCI HN4 HN4 H H 0 81.652 73.597 58.895 +FCI HN7 HN7 H H 0 82.234 70.760 57.045 +FCI HN9 HN9 H H 0 82.193 73.345 61.139 +FCI H18 H18 H H 0 84.525 70.493 63.797 loop_ _chem_comp_tree.comp_id @@ -121,217 +122,317 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -FCI O17 n/a C8 START -FCI C8 O17 N4 . -FCI C17 C8 N9 . -FCI H171 C17 . . -FCI H172 C17 . . -FCI N9 C17 C2 . -FCI HN9 N9 . . -FCI C2 N9 C11 . -FCI O2 C2 . . -FCI C11 C2 N2 . -FCI H11 C11 . . -FCI C38 C11 O18 . -FCI H381 C38 . . -FCI H382 C38 . . -FCI O18 C38 H18 . -FCI H18 O18 . . -FCI N2 C11 C5 . -FCI HN2 N2 . . -FCI C5 N2 C14 . -FCI O5 C5 . . -FCI C14 C5 N7 . -FCI H141 C14 . . -FCI H142 C14 . . -FCI N7 C14 C1 . -FCI HN7 N7 . . -FCI C1 N7 O1 . -FCI O1 C1 . . -FCI N4 C8 C16 . -FCI HN4 N4 . . -FCI C16 N4 C24 . -FCI H16 C16 . . -FCI C24 C16 C29 . -FCI H241 C24 . . -FCI H242 C24 . . -FCI C29 C24 C34 . -FCI H291 C29 . . -FCI H292 C29 . . -FCI C34 C29 N8 . -FCI H341 C34 . . -FCI H342 C34 . . -FCI N8 C34 O14 . -FCI O14 N8 FE . -FCI FE O14 O11 . -FCI O3 FE C3 . -FCI C3 O3 C36 . -FCI C36 C3 H361 . -FCI H363 C36 . . -FCI H362 C36 . . -FCI H361 C36 . . -FCI O6 FE C6 . -FCI C6 O6 C35 . -FCI C35 C6 H351 . -FCI H353 C35 . . -FCI H352 C35 . . -FCI H351 C35 . . -FCI O8 FE C9 . -FCI C9 O8 C37 . -FCI C37 C9 H371 . -FCI H373 C37 . . -FCI H372 C37 . . -FCI H371 C37 . . -FCI O10 FE N5 . -FCI N5 O10 C30 . -FCI C30 N5 C25 . -FCI H301 C30 . . -FCI H302 C30 . . -FCI C25 C30 C18 . -FCI H251 C25 . . -FCI H252 C25 . . -FCI C18 C25 C10 . -FCI H181 C18 . . -FCI H182 C18 . . -FCI C10 C18 N1 . -FCI H10 C10 . . -FCI N1 C10 C4 . -FCI HN1 N1 . . -FCI C4 N1 O4 . -FCI O4 C4 . . -FCI O11 FE N6 . -FCI N6 O11 C32 . -FCI C32 N6 C27 . -FCI H321 C32 . . -FCI H322 C32 . . -FCI C27 C32 C21 . -FCI H271 C27 . . -FCI H272 C27 . . -FCI C21 C27 C13 . -FCI H211 C21 . . -FCI H212 C21 . . -FCI C13 C21 N3 . -FCI H13 C13 . . -FCI N3 C13 C7 . -FCI HN3 N3 . . -FCI C7 N3 O7 . -FCI O7 C7 . END -FCI C1 C10 . ADD -FCI C3 N5 . ADD -FCI C4 C13 . ADD -FCI C6 N6 . ADD -FCI C7 C16 . ADD -FCI C9 N8 . ADD +FCI O17 n/a C8 START +FCI C8 O17 N4 . +FCI C17 C8 N9 . +FCI H171 C17 . . +FCI H172 C17 . . +FCI N9 C17 C2 . +FCI HN9 N9 . . +FCI C2 N9 C11 . +FCI O2 C2 . . +FCI C11 C2 N2 . +FCI H11 C11 . . +FCI C38 C11 O18 . +FCI H381 C38 . . +FCI H382 C38 . . +FCI O18 C38 H18 . +FCI H18 O18 . . +FCI N2 C11 C5 . +FCI HN2 N2 . . +FCI C5 N2 C14 . +FCI O5 C5 . . +FCI C14 C5 N7 . +FCI H141 C14 . . +FCI H142 C14 . . +FCI N7 C14 C1 . +FCI HN7 N7 . . +FCI C1 N7 O1 . +FCI O1 C1 . . +FCI N4 C8 C16 . +FCI HN4 N4 . . +FCI C16 N4 C24 . +FCI H16 C16 . . +FCI C24 C16 C29 . +FCI H241 C24 . . +FCI H242 C24 . . +FCI C29 C24 C34 . +FCI H291 C29 . . +FCI H292 C29 . . +FCI C34 C29 N8 . +FCI H341 C34 . . +FCI H342 C34 . . +FCI N8 C34 O14 . +FCI O14 N8 FE . +FCI FE O14 O11 . +FCI O3 FE C3 . +FCI C3 O3 C36 . +FCI C36 C3 H361 . +FCI H363 C36 . . +FCI H362 C36 . . +FCI H361 C36 . . +FCI O6 FE C6 . +FCI C6 O6 C35 . +FCI C35 C6 H351 . +FCI H353 C35 . . +FCI H352 C35 . . +FCI H351 C35 . . +FCI O8 FE C9 . +FCI C9 O8 C37 . +FCI C37 C9 H371 . +FCI H373 C37 . . +FCI H372 C37 . . +FCI H371 C37 . . +FCI O10 FE N5 . +FCI N5 O10 C30 . +FCI C30 N5 C25 . +FCI H301 C30 . . +FCI H302 C30 . . +FCI C25 C30 C18 . +FCI H251 C25 . . +FCI H252 C25 . . +FCI C18 C25 C10 . +FCI H181 C18 . . +FCI H182 C18 . . +FCI C10 C18 N1 . +FCI H10 C10 . . +FCI N1 C10 C4 . +FCI HN1 N1 . . +FCI C4 N1 O4 . +FCI O4 C4 . . +FCI O11 FE N6 . +FCI N6 O11 C32 . +FCI C32 N6 C27 . +FCI H321 C32 . . +FCI H322 C32 . . +FCI C27 C32 C21 . +FCI H271 C27 . . +FCI H272 C27 . . +FCI C21 C27 C13 . +FCI H211 C21 . . +FCI H212 C21 . . +FCI C13 C21 N3 . +FCI H13 C13 . . +FCI N3 C13 C7 . +FCI HN3 N3 . . +FCI C7 N3 O7 . +FCI O7 C7 . END +FCI C1 C10 . ADD +FCI C3 N5 . ADD +FCI C4 C13 . ADD +FCI C6 N6 . ADD +FCI C7 C16 . ADD +FCI C9 N8 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FCI C1 C(CCHN)(NCH)(O) +FCI C2 C(CCHN)(NCH)(O) +FCI C3 C(CH3)(NCO)(O) +FCI C4 C(CCHN)(NCH)(O) +FCI C5 C(CHHN)(NCH)(O) +FCI C6 C(CH3)(NCO)(O) +FCI C7 C(CCHN)(NCH)(O) +FCI C8 C(CHHN)(NCH)(O) +FCI C9 C(CH3)(NCO)(O) +FCI C10 C(CCHH)(CNO)(NCH)(H) +FCI C11 C(CHHO)(CNO)(NCH)(H) +FCI C13 C(CCHH)(CNO)(NCH)(H) +FCI C14 C(CNO)(NCH)(H)2 +FCI C16 C(CCHH)(CNO)(NCH)(H) +FCI C17 C(CNO)(NCH)(H)2 +FCI C18 C(CCHH)(CCHN)(H)2 +FCI C21 C(CCHH)(CCHN)(H)2 +FCI C24 C(CCHH)(CCHN)(H)2 +FCI C25 C(CCHH)(CHHN)(H)2 +FCI C27 C(CCHH)(CHHN)(H)2 +FCI C29 C(CCHH)(CHHN)(H)2 +FCI C30 C(CCHH)(NCO)(H)2 +FCI C32 C(CCHH)(NCO)(H)2 +FCI C34 C(CCHH)(NCO)(H)2 +FCI C35 C(CNO)(H)3 +FCI C36 C(CNO)(H)3 +FCI C37 C(CNO)(H)3 +FCI C38 C(CCHN)(OH)(H)2 +FCI N1 N(CCCH)(CCO)(H) +FCI N2 N(CCCH)(CCO)(H) +FCI N3 N(CCCH)(CCO)(H) +FCI N4 N(CCCH)(CCO)(H) +FCI N5 N(CCHH)(CCO)(O) +FCI N6 N(CCHH)(CCO)(O) +FCI N7 N(CCHH)(CCO)(H) +FCI N8 N(CCHH)(CCO)(O) +FCI N9 N(CCHH)(CCO)(H) +FCI O1 O(CCN) +FCI O2 O(CCN) +FCI O3 O(CCN) +FCI O4 O(CCN) +FCI O5 O(CCN) +FCI O6 O(CCN) +FCI O7 O(CCN) +FCI O8 O(CCN) +FCI O10 O(NCC) +FCI O11 O(NCC) +FCI O14 O(NCC) +FCI O17 O(CCN) +FCI O18 O(CCHH)(H) +FCI H10 H(CCCN) +FCI H11 H(CCCN) +FCI H13 H(CCCN) +FCI H141 H(CCHN) +FCI H142 H(CCHN) +FCI H16 H(CCCN) +FCI H171 H(CCHN) +FCI H172 H(CCHN) +FCI H181 H(CCCH) +FCI H182 H(CCCH) +FCI H211 H(CCCH) +FCI H212 H(CCCH) +FCI H241 H(CCCH) +FCI H242 H(CCCH) +FCI H251 H(CCCH) +FCI H252 H(CCCH) +FCI H271 H(CCCH) +FCI H272 H(CCCH) +FCI H291 H(CCCH) +FCI H292 H(CCCH) +FCI H301 H(CCHN) +FCI H302 H(CCHN) +FCI H321 H(CCHN) +FCI H322 H(CCHN) +FCI H341 H(CCHN) +FCI H342 H(CCHN) +FCI H351 H(CCHH) +FCI H352 H(CCHH) +FCI H353 H(CCHH) +FCI H361 H(CCHH) +FCI H362 H(CCHH) +FCI H363 H(CCHH) +FCI H371 H(CCHH) +FCI H372 H(CCHH) +FCI H373 H(CCHH) +FCI H381 H(CCHO) +FCI H382 H(CCHO) +FCI HN1 H(NCC) +FCI HN2 H(NCC) +FCI HN3 H(NCC) +FCI HN4 H(NCC) +FCI HN7 H(NCC) +FCI HN9 H(NCC) +FCI H18 H(OC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FCI C1 C10 single 1.500 0.020 1.500 0.020 -FCI C1 N7 single 1.330 0.020 1.330 0.020 -FCI O1 C1 double 1.220 0.020 1.220 0.020 -FCI C11 C2 single 1.500 0.020 1.500 0.020 -FCI C2 N9 single 1.330 0.020 1.330 0.020 -FCI O2 C2 double 1.220 0.020 1.220 0.020 -FCI C36 C3 single 1.500 0.020 1.500 0.020 -FCI C3 N5 single 1.330 0.020 1.330 0.020 -FCI C3 O3 double 1.454 0.020 1.454 0.020 -FCI C4 C13 single 1.500 0.020 1.500 0.020 -FCI C4 N1 single 1.330 0.020 1.330 0.020 -FCI O4 C4 double 1.220 0.020 1.220 0.020 -FCI C14 C5 single 1.510 0.020 1.510 0.020 -FCI C5 N2 single 1.330 0.020 1.330 0.020 -FCI O5 C5 double 1.220 0.020 1.220 0.020 -FCI C35 C6 single 1.500 0.020 1.500 0.020 -FCI C6 N6 single 1.330 0.020 1.330 0.020 -FCI C6 O6 double 1.454 0.020 1.454 0.020 -FCI C7 C16 single 1.500 0.020 1.500 0.020 -FCI C7 N3 single 1.330 0.020 1.330 0.020 -FCI O7 C7 double 1.220 0.020 1.220 0.020 -FCI C17 C8 single 1.510 0.020 1.510 0.020 -FCI N4 C8 single 1.330 0.020 1.330 0.020 -FCI C8 O17 double 1.220 0.020 1.220 0.020 -FCI C37 C9 single 1.500 0.020 1.500 0.020 -FCI C9 N8 single 1.330 0.020 1.330 0.020 -FCI C9 O8 double 1.454 0.020 1.454 0.020 -FCI C10 C18 single 1.524 0.020 1.524 0.020 -FCI N1 C10 single 1.450 0.020 1.450 0.020 -FCI H10 C10 single 1.089 0.010 0.989 0.005 -FCI C38 C11 single 1.524 0.020 1.524 0.020 -FCI N2 C11 single 1.450 0.020 1.450 0.020 -FCI H11 C11 single 1.089 0.010 0.989 0.005 -FCI C13 C21 single 1.524 0.020 1.524 0.020 -FCI N3 C13 single 1.450 0.020 1.450 0.020 -FCI H13 C13 single 1.089 0.010 0.989 0.005 -FCI N7 C14 single 1.450 0.020 1.450 0.020 -FCI H141 C14 single 1.089 0.010 0.989 0.005 -FCI H142 C14 single 1.089 0.010 0.989 0.005 -FCI C24 C16 single 1.524 0.020 1.524 0.020 -FCI C16 N4 single 1.450 0.020 1.450 0.020 -FCI H16 C16 single 1.089 0.010 0.989 0.005 -FCI N9 C17 single 1.450 0.020 1.450 0.020 -FCI H171 C17 single 1.089 0.010 0.989 0.005 -FCI H172 C17 single 1.089 0.010 0.989 0.005 -FCI C18 C25 single 1.524 0.020 1.524 0.020 -FCI H181 C18 single 1.089 0.010 0.989 0.005 -FCI H182 C18 single 1.089 0.010 0.989 0.005 -FCI C21 C27 single 1.524 0.020 1.524 0.020 -FCI H211 C21 single 1.089 0.010 0.989 0.005 -FCI H212 C21 single 1.089 0.010 0.989 0.005 -FCI C29 C24 single 1.524 0.020 1.524 0.020 -FCI H241 C24 single 1.089 0.010 0.989 0.005 -FCI H242 C24 single 1.089 0.010 0.989 0.005 -FCI C25 C30 single 1.524 0.020 1.524 0.020 -FCI H251 C25 single 1.089 0.010 0.989 0.005 -FCI H252 C25 single 1.089 0.010 0.989 0.005 -FCI C27 C32 single 1.524 0.020 1.524 0.020 -FCI H271 C27 single 1.089 0.010 0.989 0.005 -FCI H272 C27 single 1.089 0.010 0.989 0.005 -FCI C34 C29 single 1.524 0.020 1.524 0.020 -FCI H291 C29 single 1.089 0.010 0.989 0.005 -FCI H292 C29 single 1.089 0.010 0.989 0.005 -FCI C30 N5 single 1.455 0.020 1.455 0.020 -FCI H301 C30 single 1.089 0.010 0.989 0.005 -FCI H302 C30 single 1.089 0.010 0.989 0.005 -FCI C32 N6 single 1.455 0.020 1.455 0.020 -FCI H321 C32 single 1.089 0.010 0.989 0.005 -FCI H322 C32 single 1.089 0.010 0.989 0.005 -FCI N8 C34 single 1.455 0.020 1.455 0.020 -FCI H341 C34 single 1.089 0.010 0.989 0.005 -FCI H342 C34 single 1.089 0.010 0.989 0.005 -FCI H351 C35 single 1.089 0.010 0.989 0.005 -FCI H352 C35 single 1.089 0.010 0.989 0.005 -FCI H353 C35 single 1.089 0.010 0.989 0.005 -FCI H361 C36 single 1.089 0.010 0.989 0.005 -FCI H362 C36 single 1.089 0.010 0.989 0.005 -FCI H363 C36 single 1.089 0.010 0.989 0.005 -FCI H371 C37 single 1.089 0.010 0.989 0.005 -FCI H372 C37 single 1.089 0.010 0.989 0.005 -FCI H373 C37 single 1.089 0.010 0.989 0.005 -FCI O18 C38 single 1.432 0.020 1.432 0.020 -FCI H381 C38 single 1.089 0.010 0.989 0.005 -FCI H382 C38 single 1.089 0.010 0.989 0.005 -FCI O3 FE single 1.870 0.020 1.870 0.020 -FCI O6 FE single 1.870 0.020 1.870 0.020 -FCI O8 FE single 1.870 0.020 1.870 0.020 -FCI O10 FE single 1.870 0.020 1.870 0.020 -FCI O11 FE single 1.870 0.020 1.870 0.020 -FCI FE O14 single 1.870 0.020 1.870 0.020 -FCI HN1 N1 single 1.016 0.010 0.899 0.007 -FCI HN2 N2 single 1.016 0.010 0.899 0.007 -FCI HN3 N3 single 1.016 0.010 0.899 0.007 -FCI HN4 N4 single 1.016 0.010 0.899 0.007 -FCI N5 O10 single 1.255 0.020 1.255 0.020 -FCI N6 O11 single 1.255 0.020 1.255 0.020 -FCI HN7 N7 single 1.016 0.010 0.899 0.007 -FCI O14 N8 single 1.255 0.020 1.255 0.020 -FCI HN9 N9 single 1.016 0.010 0.899 0.007 -FCI H18 O18 single 0.970 0.012 0.839 0.014 +FCI FE O3 SINGLE n 2.04 0.08 2.04 0.08 +FCI FE O6 SINGLE n 2.04 0.08 2.04 0.08 +FCI FE O8 SINGLE n 2.04 0.08 2.04 0.08 +FCI FE O10 SINGLE n 2.04 0.08 2.04 0.08 +FCI FE O11 SINGLE n 2.04 0.08 2.04 0.08 +FCI FE O14 SINGLE n 2.04 0.08 2.04 0.08 +FCI C1 C10 SINGLE n 1.529 0.0100 1.529 0.0100 +FCI C1 N7 SINGLE n 1.328 0.0141 1.328 0.0141 +FCI C1 O1 DOUBLE n 1.235 0.0159 1.235 0.0159 +FCI C2 C11 SINGLE n 1.529 0.0100 1.529 0.0100 +FCI C2 N9 SINGLE n 1.328 0.0141 1.328 0.0141 +FCI C2 O2 DOUBLE n 1.235 0.0159 1.235 0.0159 +FCI C3 C36 SINGLE n 1.503 0.0198 1.503 0.0198 +FCI C3 N5 SINGLE n 1.336 0.0134 1.336 0.0134 +FCI C3 O3 DOUBLE n 1.229 0.0152 1.229 0.0152 +FCI C4 C13 SINGLE n 1.529 0.0100 1.529 0.0100 +FCI C4 N1 SINGLE n 1.338 0.0100 1.338 0.0100 +FCI C4 O4 DOUBLE n 1.235 0.0159 1.235 0.0159 +FCI C5 C14 SINGLE n 1.515 0.0118 1.515 0.0118 +FCI C5 N2 SINGLE n 1.339 0.0146 1.339 0.0146 +FCI C5 O5 DOUBLE n 1.238 0.0200 1.238 0.0200 +FCI C6 C35 SINGLE n 1.503 0.0198 1.503 0.0198 +FCI C6 N6 SINGLE n 1.336 0.0134 1.336 0.0134 +FCI C6 O6 DOUBLE n 1.229 0.0152 1.229 0.0152 +FCI C7 C16 SINGLE n 1.529 0.0100 1.529 0.0100 +FCI C7 N3 SINGLE n 1.338 0.0100 1.338 0.0100 +FCI C7 O7 DOUBLE n 1.235 0.0159 1.235 0.0159 +FCI C8 C17 SINGLE n 1.515 0.0118 1.515 0.0118 +FCI C8 N4 SINGLE n 1.339 0.0146 1.339 0.0146 +FCI C8 O17 DOUBLE n 1.238 0.0200 1.238 0.0200 +FCI C9 C37 SINGLE n 1.503 0.0198 1.503 0.0198 +FCI C9 N8 SINGLE n 1.336 0.0134 1.336 0.0134 +FCI C9 O8 DOUBLE n 1.229 0.0152 1.229 0.0152 +FCI C10 C18 SINGLE n 1.532 0.0105 1.532 0.0105 +FCI C10 N1 SINGLE n 1.451 0.0100 1.451 0.0100 +FCI C11 C38 SINGLE n 1.525 0.0114 1.525 0.0114 +FCI C11 N2 SINGLE n 1.455 0.0100 1.455 0.0100 +FCI C13 C21 SINGLE n 1.532 0.0105 1.532 0.0105 +FCI C13 N3 SINGLE n 1.451 0.0100 1.451 0.0100 +FCI C14 N7 SINGLE n 1.459 0.0116 1.459 0.0116 +FCI C16 C24 SINGLE n 1.532 0.0105 1.532 0.0105 +FCI C16 N4 SINGLE n 1.451 0.0100 1.451 0.0100 +FCI C17 N9 SINGLE n 1.459 0.0116 1.459 0.0116 +FCI C18 C25 SINGLE n 1.520 0.0200 1.520 0.0200 +FCI C21 C27 SINGLE n 1.520 0.0200 1.520 0.0200 +FCI C24 C29 SINGLE n 1.520 0.0200 1.520 0.0200 +FCI C25 C30 SINGLE n 1.521 0.0200 1.521 0.0200 +FCI C27 C32 SINGLE n 1.521 0.0200 1.521 0.0200 +FCI C29 C34 SINGLE n 1.521 0.0200 1.521 0.0200 +FCI C30 N5 SINGLE n 1.455 0.0111 1.455 0.0111 +FCI C32 N6 SINGLE n 1.455 0.0111 1.455 0.0111 +FCI C34 N8 SINGLE n 1.455 0.0111 1.455 0.0111 +FCI C38 O18 SINGLE n 1.419 0.0157 1.419 0.0157 +FCI N5 O10 SINGLE n 1.298 0.0200 1.298 0.0200 +FCI N6 O11 SINGLE n 1.298 0.0200 1.298 0.0200 +FCI N8 O14 SINGLE n 1.298 0.0200 1.298 0.0200 +FCI C10 H10 SINGLE n 1.092 0.0100 0.995 0.0153 +FCI C11 H11 SINGLE n 1.092 0.0100 0.999 0.0200 +FCI C13 H13 SINGLE n 1.092 0.0100 0.995 0.0153 +FCI C14 H141 SINGLE n 1.092 0.0100 0.982 0.0200 +FCI C14 H142 SINGLE n 1.092 0.0100 0.982 0.0200 +FCI C16 H16 SINGLE n 1.092 0.0100 0.995 0.0153 +FCI C17 H171 SINGLE n 1.092 0.0100 0.982 0.0200 +FCI C17 H172 SINGLE n 1.092 0.0100 0.982 0.0200 +FCI C18 H181 SINGLE n 1.092 0.0100 0.980 0.0200 +FCI C18 H182 SINGLE n 1.092 0.0100 0.980 0.0200 +FCI C21 H211 SINGLE n 1.092 0.0100 0.980 0.0200 +FCI C21 H212 SINGLE n 1.092 0.0100 0.980 0.0200 +FCI C24 H241 SINGLE n 1.092 0.0100 0.980 0.0200 +FCI C24 H242 SINGLE n 1.092 0.0100 0.980 0.0200 +FCI C25 H251 SINGLE n 1.092 0.0100 0.982 0.0161 +FCI C25 H252 SINGLE n 1.092 0.0100 0.982 0.0161 +FCI C27 H271 SINGLE n 1.092 0.0100 0.982 0.0161 +FCI C27 H272 SINGLE n 1.092 0.0100 0.982 0.0161 +FCI C29 H291 SINGLE n 1.092 0.0100 0.982 0.0161 +FCI C29 H292 SINGLE n 1.092 0.0100 0.982 0.0161 +FCI C30 H301 SINGLE n 1.092 0.0100 0.965 0.0200 +FCI C30 H302 SINGLE n 1.092 0.0100 0.965 0.0200 +FCI C32 H321 SINGLE n 1.092 0.0100 0.965 0.0200 +FCI C32 H322 SINGLE n 1.092 0.0100 0.965 0.0200 +FCI C34 H341 SINGLE n 1.092 0.0100 0.965 0.0200 +FCI C34 H342 SINGLE n 1.092 0.0100 0.965 0.0200 +FCI C35 H351 SINGLE n 1.092 0.0100 0.969 0.0173 +FCI C35 H352 SINGLE n 1.092 0.0100 0.969 0.0173 +FCI C35 H353 SINGLE n 1.092 0.0100 0.969 0.0173 +FCI C36 H361 SINGLE n 1.092 0.0100 0.969 0.0173 +FCI C36 H362 SINGLE n 1.092 0.0100 0.969 0.0173 +FCI C36 H363 SINGLE n 1.092 0.0100 0.969 0.0173 +FCI C37 H371 SINGLE n 1.092 0.0100 0.969 0.0173 +FCI C37 H372 SINGLE n 1.092 0.0100 0.969 0.0173 +FCI C37 H373 SINGLE n 1.092 0.0100 0.969 0.0173 +FCI C38 H381 SINGLE n 1.092 0.0100 0.983 0.0200 +FCI C38 H382 SINGLE n 1.092 0.0100 0.983 0.0200 +FCI N1 HN1 SINGLE n 1.013 0.0120 0.872 0.0200 +FCI N2 HN2 SINGLE n 1.013 0.0120 0.872 0.0200 +FCI N3 HN3 SINGLE n 1.013 0.0120 0.872 0.0200 +FCI N4 HN4 SINGLE n 1.013 0.0120 0.872 0.0200 +FCI N7 HN7 SINGLE n 1.013 0.0120 0.885 0.0200 +FCI N9 HN9 SINGLE n 1.013 0.0120 0.885 0.0200 +FCI O18 H18 SINGLE n 0.972 0.0180 0.846 0.0200 loop_ _chem_comp_angle.comp_id @@ -340,196 +441,196 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FCI O17 C8 C17 120.500 3.000 -FCI O17 C8 N4 123.000 3.000 -FCI C17 C8 N4 116.500 3.000 -FCI C8 C17 H171 109.470 3.000 -FCI C8 C17 H172 109.470 3.000 -FCI C8 C17 N9 111.600 3.000 -FCI H171 C17 H172 107.900 3.000 -FCI H171 C17 N9 109.470 3.000 -FCI H172 C17 N9 109.470 3.000 -FCI C17 N9 HN9 118.500 3.000 -FCI C17 N9 C2 121.500 3.000 -FCI HN9 N9 C2 120.000 3.000 -FCI N9 C2 O2 123.000 3.000 -FCI N9 C2 C11 116.500 3.000 -FCI O2 C2 C11 120.500 3.000 -FCI C2 C11 H11 108.810 3.000 -FCI C2 C11 C38 109.470 3.000 -FCI C2 C11 N2 111.600 3.000 -FCI H11 C11 C38 108.340 3.000 -FCI H11 C11 N2 108.550 3.000 -FCI C38 C11 N2 110.000 3.000 -FCI C11 C38 H381 109.470 3.000 -FCI C11 C38 H382 109.470 3.000 -FCI C11 C38 O18 109.470 3.000 -FCI H381 C38 H382 107.900 3.000 -FCI H381 C38 O18 109.470 3.000 -FCI H382 C38 O18 109.470 3.000 -FCI C38 O18 H18 109.470 3.000 -FCI C11 N2 HN2 118.500 3.000 -FCI C11 N2 C5 121.500 3.000 -FCI HN2 N2 C5 120.000 3.000 -FCI N2 C5 O5 123.000 3.000 -FCI N2 C5 C14 116.500 3.000 -FCI O5 C5 C14 120.500 3.000 -FCI C5 C14 H141 109.470 3.000 -FCI C5 C14 H142 109.470 3.000 -FCI C5 C14 N7 111.600 3.000 -FCI H141 C14 H142 107.900 3.000 -FCI H141 C14 N7 109.470 3.000 -FCI H142 C14 N7 109.470 3.000 -FCI C14 N7 HN7 118.500 3.000 -FCI C14 N7 C1 121.500 3.000 -FCI HN7 N7 C1 120.000 3.000 -FCI N7 C1 O1 123.000 3.000 -FCI N7 C1 C10 116.500 3.000 -FCI O1 C1 C10 120.500 3.000 -FCI C8 N4 HN4 120.000 3.000 -FCI C8 N4 C16 121.500 3.000 -FCI HN4 N4 C16 118.500 3.000 -FCI N4 C16 H16 108.550 3.000 -FCI N4 C16 C24 110.000 3.000 -FCI N4 C16 C7 111.600 3.000 -FCI H16 C16 C24 108.340 3.000 -FCI H16 C16 C7 108.810 3.000 -FCI C24 C16 C7 109.470 3.000 -FCI C16 C24 H241 109.470 3.000 -FCI C16 C24 H242 109.470 3.000 -FCI C16 C24 C29 111.000 3.000 -FCI H241 C24 H242 107.900 3.000 -FCI H241 C24 C29 109.470 3.000 -FCI H242 C24 C29 109.470 3.000 -FCI C24 C29 H291 109.470 3.000 -FCI C24 C29 H292 109.470 3.000 -FCI C24 C29 C34 111.000 3.000 -FCI H291 C29 H292 107.900 3.000 -FCI H291 C29 C34 109.470 3.000 -FCI H292 C29 C34 109.470 3.000 -FCI C29 C34 H341 109.470 3.000 -FCI C29 C34 H342 109.470 3.000 -FCI C29 C34 N8 105.000 3.000 -FCI H341 C34 H342 107.900 3.000 -FCI H341 C34 N8 109.470 3.000 -FCI H342 C34 N8 109.470 3.000 -FCI C34 N8 O14 120.000 3.000 -FCI C34 N8 C9 127.000 3.000 -FCI O14 N8 C9 120.000 3.000 -FCI N8 O14 FE 120.000 3.000 -FCI O14 FE O3 90.000 3.000 -FCI O14 FE O6 144.000 3.000 -FCI O14 FE O8 72.000 3.000 -FCI O14 FE O10 72.000 3.000 -FCI O14 FE O11 90.000 3.000 -FCI O3 FE O6 90.000 3.000 -FCI O3 FE O8 90.000 3.000 -FCI O6 FE O8 72.000 3.000 -FCI O3 FE O10 90.000 3.000 -FCI O6 FE O10 144.000 3.000 -FCI O8 FE O10 144.000 3.000 -FCI O3 FE O11 180.000 3.000 -FCI O6 FE O11 90.000 3.000 -FCI O8 FE O11 90.000 3.000 -FCI O10 FE O11 90.000 3.000 -FCI FE O3 C3 120.000 3.000 -FCI O3 C3 C36 120.000 3.000 -FCI O3 C3 N5 120.000 3.000 -FCI C36 C3 N5 116.500 3.000 -FCI C3 C36 H363 109.470 3.000 -FCI C3 C36 H362 109.470 3.000 -FCI C3 C36 H361 109.470 3.000 -FCI H363 C36 H362 109.470 3.000 -FCI H363 C36 H361 109.470 3.000 -FCI H362 C36 H361 109.470 3.000 -FCI FE O6 C6 120.000 3.000 -FCI O6 C6 C35 120.000 3.000 -FCI O6 C6 N6 120.000 3.000 -FCI C35 C6 N6 116.500 3.000 -FCI C6 C35 H353 109.470 3.000 -FCI C6 C35 H352 109.470 3.000 -FCI C6 C35 H351 109.470 3.000 -FCI H353 C35 H352 109.470 3.000 -FCI H353 C35 H351 109.470 3.000 -FCI H352 C35 H351 109.470 3.000 -FCI FE O8 C9 120.000 3.000 -FCI O8 C9 C37 120.000 3.000 -FCI O8 C9 N8 120.000 3.000 -FCI C37 C9 N8 116.500 3.000 -FCI C9 C37 H373 109.470 3.000 -FCI C9 C37 H372 109.470 3.000 -FCI C9 C37 H371 109.470 3.000 -FCI H373 C37 H372 109.470 3.000 -FCI H373 C37 H371 109.470 3.000 -FCI H372 C37 H371 109.470 3.000 -FCI FE O10 N5 120.000 3.000 -FCI O10 N5 C30 120.000 3.000 -FCI O10 N5 C3 120.000 3.000 -FCI C30 N5 C3 127.000 3.000 -FCI N5 C30 H301 109.470 3.000 -FCI N5 C30 H302 109.470 3.000 -FCI N5 C30 C25 105.000 3.000 -FCI H301 C30 H302 107.900 3.000 -FCI H301 C30 C25 109.470 3.000 -FCI H302 C30 C25 109.470 3.000 -FCI C30 C25 H251 109.470 3.000 -FCI C30 C25 H252 109.470 3.000 -FCI C30 C25 C18 111.000 3.000 -FCI H251 C25 H252 107.900 3.000 -FCI H251 C25 C18 109.470 3.000 -FCI H252 C25 C18 109.470 3.000 -FCI C25 C18 H181 109.470 3.000 -FCI C25 C18 H182 109.470 3.000 -FCI C25 C18 C10 111.000 3.000 -FCI H181 C18 H182 107.900 3.000 -FCI H181 C18 C10 109.470 3.000 -FCI H182 C18 C10 109.470 3.000 -FCI C18 C10 H10 108.340 3.000 -FCI C18 C10 N1 110.000 3.000 -FCI C18 C10 C1 109.470 3.000 -FCI H10 C10 N1 108.550 3.000 -FCI H10 C10 C1 108.810 3.000 -FCI N1 C10 C1 111.600 3.000 -FCI C10 N1 HN1 118.500 3.000 -FCI C10 N1 C4 121.500 3.000 -FCI HN1 N1 C4 120.000 3.000 -FCI N1 C4 O4 123.000 3.000 -FCI N1 C4 C13 116.500 3.000 -FCI O4 C4 C13 120.500 3.000 -FCI FE O11 N6 120.000 3.000 -FCI O11 N6 C32 120.000 3.000 -FCI O11 N6 C6 120.000 3.000 -FCI C32 N6 C6 127.000 3.000 -FCI N6 C32 H321 109.470 3.000 -FCI N6 C32 H322 109.470 3.000 -FCI N6 C32 C27 105.000 3.000 -FCI H321 C32 H322 107.900 3.000 -FCI H321 C32 C27 109.470 3.000 -FCI H322 C32 C27 109.470 3.000 -FCI C32 C27 H271 109.470 3.000 -FCI C32 C27 H272 109.470 3.000 -FCI C32 C27 C21 111.000 3.000 -FCI H271 C27 H272 107.900 3.000 -FCI H271 C27 C21 109.470 3.000 -FCI H272 C27 C21 109.470 3.000 -FCI C27 C21 H211 109.470 3.000 -FCI C27 C21 H212 109.470 3.000 -FCI C27 C21 C13 111.000 3.000 -FCI H211 C21 H212 107.900 3.000 -FCI H211 C21 C13 109.470 3.000 -FCI H212 C21 C13 109.470 3.000 -FCI C21 C13 H13 108.340 3.000 -FCI C21 C13 N3 110.000 3.000 -FCI C21 C13 C4 109.470 3.000 -FCI H13 C13 N3 108.550 3.000 -FCI H13 C13 C4 108.810 3.000 -FCI N3 C13 C4 111.600 3.000 -FCI C13 N3 HN3 118.500 3.000 -FCI C13 N3 C7 121.500 3.000 -FCI HN3 N3 C7 120.000 3.000 -FCI N3 C7 O7 123.000 3.000 -FCI N3 C7 C16 116.500 3.000 -FCI O7 C7 C16 120.500 3.000 +FCI FE O3 C3 109.47 5.0 +FCI FE O6 C6 109.47 5.0 +FCI FE O8 C9 109.47 5.0 +FCI FE O10 N5 109.47 5.0 +FCI FE O11 N6 109.47 5.0 +FCI FE O14 N8 109.47 5.0 +FCI C10 C1 N7 116.969 1.50 +FCI C10 C1 O1 120.287 1.57 +FCI N7 C1 O1 122.744 1.50 +FCI C11 C2 N9 116.387 2.13 +FCI C11 C2 O2 120.615 1.77 +FCI N9 C2 O2 122.998 1.50 +FCI C36 C3 N5 115.369 3.00 +FCI C36 C3 O3 122.227 1.50 +FCI N5 C3 O3 122.404 1.73 +FCI C13 C4 N1 116.628 2.03 +FCI C13 C4 O4 120.475 1.57 +FCI N1 C4 O4 122.897 1.50 +FCI C14 C5 N2 115.555 2.01 +FCI C14 C5 O5 120.941 1.56 +FCI N2 C5 O5 123.504 1.50 +FCI C35 C6 N6 115.369 3.00 +FCI C35 C6 O6 122.227 1.50 +FCI N6 C6 O6 122.404 1.73 +FCI C16 C7 N3 116.628 2.03 +FCI C16 C7 O7 120.475 1.57 +FCI N3 C7 O7 122.897 1.50 +FCI C17 C8 N4 115.555 2.01 +FCI C17 C8 O17 120.941 1.56 +FCI N4 C8 O17 123.504 1.50 +FCI C37 C9 N8 115.369 3.00 +FCI C37 C9 O8 122.227 1.50 +FCI N8 C9 O8 122.404 1.73 +FCI C1 C10 C18 110.499 3.00 +FCI C1 C10 N1 111.523 3.00 +FCI C1 C10 H10 107.861 1.50 +FCI C18 C10 N1 110.740 2.58 +FCI C18 C10 H10 108.286 1.50 +FCI N1 C10 H10 107.845 1.50 +FCI C2 C11 C38 110.313 2.56 +FCI C2 C11 N2 111.760 3.00 +FCI C2 C11 H11 108.157 1.50 +FCI C38 C11 N2 111.304 2.34 +FCI C38 C11 H11 108.781 1.50 +FCI N2 C11 H11 107.119 1.50 +FCI C4 C13 C21 110.499 3.00 +FCI C4 C13 N3 111.523 3.00 +FCI C4 C13 H13 107.861 1.50 +FCI C21 C13 N3 110.740 2.58 +FCI C21 C13 H13 108.286 1.50 +FCI N3 C13 H13 107.845 1.50 +FCI C5 C14 N7 112.031 3.00 +FCI C5 C14 H141 108.839 1.76 +FCI C5 C14 H142 108.839 1.76 +FCI N7 C14 H141 109.295 1.50 +FCI N7 C14 H142 109.295 1.50 +FCI H141 C14 H142 107.977 1.96 +FCI C7 C16 C24 110.499 3.00 +FCI C7 C16 N4 111.523 3.00 +FCI C7 C16 H16 107.861 1.50 +FCI C24 C16 N4 110.740 2.58 +FCI C24 C16 H16 108.286 1.50 +FCI N4 C16 H16 107.845 1.50 +FCI C8 C17 N9 112.031 3.00 +FCI C8 C17 H171 108.839 1.76 +FCI C8 C17 H172 108.839 1.76 +FCI N9 C17 H171 109.295 1.50 +FCI N9 C17 H172 109.295 1.50 +FCI H171 C17 H172 107.977 1.96 +FCI C10 C18 C25 113.119 3.00 +FCI C10 C18 H181 108.732 1.50 +FCI C10 C18 H182 108.732 1.50 +FCI C25 C18 H181 108.721 1.50 +FCI C25 C18 H182 108.721 1.50 +FCI H181 C18 H182 107.655 1.50 +FCI C13 C21 C27 113.119 3.00 +FCI C13 C21 H211 108.732 1.50 +FCI C13 C21 H212 108.732 1.50 +FCI C27 C21 H211 108.721 1.50 +FCI C27 C21 H212 108.721 1.50 +FCI H211 C21 H212 107.655 1.50 +FCI C16 C24 C29 113.119 3.00 +FCI C16 C24 H241 108.732 1.50 +FCI C16 C24 H242 108.732 1.50 +FCI C29 C24 H241 108.721 1.50 +FCI C29 C24 H242 108.721 1.50 +FCI H241 C24 H242 107.655 1.50 +FCI C18 C25 C30 114.822 3.00 +FCI C18 C25 H251 109.216 1.64 +FCI C18 C25 H252 109.216 1.64 +FCI C30 C25 H251 108.518 1.50 +FCI C30 C25 H252 108.518 1.50 +FCI H251 C25 H252 107.958 2.23 +FCI C21 C27 C32 114.822 3.00 +FCI C21 C27 H271 109.216 1.64 +FCI C21 C27 H272 109.216 1.64 +FCI C32 C27 H271 108.518 1.50 +FCI C32 C27 H272 108.518 1.50 +FCI H271 C27 H272 107.958 2.23 +FCI C24 C29 C34 114.822 3.00 +FCI C24 C29 H291 109.216 1.64 +FCI C24 C29 H292 109.216 1.64 +FCI C34 C29 H291 108.518 1.50 +FCI C34 C29 H292 108.518 1.50 +FCI H291 C29 H292 107.958 2.23 +FCI C25 C30 N5 112.266 2.83 +FCI C25 C30 H301 109.148 1.50 +FCI C25 C30 H302 109.148 1.50 +FCI N5 C30 H301 109.678 1.50 +FCI N5 C30 H302 109.678 1.50 +FCI H301 C30 H302 108.421 1.50 +FCI C27 C32 N6 112.266 2.83 +FCI C27 C32 H321 109.148 1.50 +FCI C27 C32 H322 109.148 1.50 +FCI N6 C32 H321 109.678 1.50 +FCI N6 C32 H322 109.678 1.50 +FCI H321 C32 H322 108.421 1.50 +FCI C29 C34 N8 112.266 2.83 +FCI C29 C34 H341 109.148 1.50 +FCI C29 C34 H342 109.148 1.50 +FCI N8 C34 H341 109.678 1.50 +FCI N8 C34 H342 109.678 1.50 +FCI H341 C34 H342 108.421 1.50 +FCI C6 C35 H351 109.439 1.50 +FCI C6 C35 H352 109.439 1.50 +FCI C6 C35 H353 109.439 1.50 +FCI H351 C35 H352 109.363 2.66 +FCI H351 C35 H353 109.363 2.66 +FCI H352 C35 H353 109.363 2.66 +FCI C3 C36 H361 109.439 1.50 +FCI C3 C36 H362 109.439 1.50 +FCI C3 C36 H363 109.439 1.50 +FCI H361 C36 H362 109.363 2.66 +FCI H361 C36 H363 109.363 2.66 +FCI H362 C36 H363 109.363 2.66 +FCI C9 C37 H371 109.439 1.50 +FCI C9 C37 H372 109.439 1.50 +FCI C9 C37 H373 109.439 1.50 +FCI H371 C37 H372 109.363 2.66 +FCI H371 C37 H373 109.363 2.66 +FCI H372 C37 H373 109.363 2.66 +FCI C11 C38 O18 111.184 3.00 +FCI C11 C38 H381 109.427 1.50 +FCI C11 C38 H382 109.427 1.50 +FCI O18 C38 H381 109.353 1.50 +FCI O18 C38 H382 109.353 1.50 +FCI H381 C38 H382 108.095 1.88 +FCI C4 N1 C10 121.281 2.58 +FCI C4 N1 HN1 119.282 3.00 +FCI C10 N1 HN1 119.437 1.59 +FCI C5 N2 C11 122.237 2.97 +FCI C5 N2 HN2 119.511 3.00 +FCI C11 N2 HN2 118.252 3.00 +FCI C7 N3 C13 121.281 2.58 +FCI C7 N3 HN3 119.282 3.00 +FCI C13 N3 HN3 119.437 1.59 +FCI C8 N4 C16 122.368 1.50 +FCI C8 N4 HN4 118.679 3.00 +FCI C16 N4 HN4 118.954 1.59 +FCI C3 N5 C30 122.479 3.00 +FCI C3 N5 O10 122.663 1.50 +FCI C30 N5 O10 114.858 2.93 +FCI C6 N6 C32 122.479 3.00 +FCI C6 N6 O11 122.663 1.50 +FCI C32 N6 O11 114.858 2.93 +FCI C1 N7 C14 121.533 3.00 +FCI C1 N7 HN7 118.820 3.00 +FCI C14 N7 HN7 119.647 3.00 +FCI C9 N8 C34 122.479 3.00 +FCI C9 N8 O14 122.663 1.50 +FCI C34 N8 O14 114.858 2.93 +FCI C2 N9 C17 121.533 3.00 +FCI C2 N9 HN9 118.820 3.00 +FCI C17 N9 HN9 119.647 3.00 +FCI C38 O18 H18 108.539 3.00 +FCI O3 FE O6 90.02 6.12 +FCI O3 FE O8 90.02 6.12 +FCI O3 FE O10 90.02 6.12 +FCI O3 FE O11 180.0 10.18 +FCI O3 FE O14 90.02 6.12 +FCI O6 FE O8 90.02 6.12 +FCI O6 FE O10 90.02 6.12 +FCI O6 FE O11 90.02 6.12 +FCI O6 FE O14 180.0 10.18 +FCI O8 FE O10 180.0 10.18 +FCI O8 FE O11 90.02 6.12 +FCI O8 FE O14 90.02 6.12 +FCI O10 FE O11 90.02 6.12 +FCI O10 FE O14 90.02 6.12 +FCI O11 FE O14 90.02 6.12 loop_ _chem_comp_tor.comp_id @@ -541,56 +642,44 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FCI var_1 O17 C8 C17 N9 -166.539 20.000 3 -FCI var_2 C8 C17 N9 C2 76.468 20.000 3 -FCI CONST_1 C17 N9 C2 C11 180.000 0.000 0 -FCI var_3 N9 C2 C11 N2 118.838 20.000 3 -FCI var_4 C2 C11 C38 O18 -136.196 20.000 3 -FCI var_5 C11 C38 O18 H18 -179.947 20.000 1 -FCI var_6 C2 C11 N2 C5 -47.617 20.000 3 -FCI CONST_2 C11 N2 C5 C14 180.000 0.000 0 -FCI var_7 N2 C5 C14 N7 -172.493 20.000 3 -FCI var_8 C5 C14 N7 C1 177.773 20.000 3 -FCI CONST_3 C14 N7 C1 O1 0.000 0.000 0 -FCI var_9 N7 C1 C10 C18 157.250 20.000 3 -FCI CONST_4 O17 C8 N4 C16 0.000 0.000 0 -FCI var_10 C8 N4 C16 C24 76.041 20.000 3 -FCI var_11 N4 C16 C24 C29 66.857 20.000 3 -FCI var_12 C16 C24 C29 C34 173.744 20.000 3 -FCI var_13 C24 C29 C34 N8 -54.127 20.000 3 -FCI var_14 C29 C34 N8 O14 -53.939 20.000 1 -FCI var_15 C34 N8 O14 FE 180.000 20.000 1 -FCI var_16 N8 O14 FE O8 0.000 20.000 1 -FCI var_17 C3 O3 FE O10 0.000 20.000 1 -FCI var_18 FE O3 C3 C36 -150.000 20.000 1 -FCI CONST_5 O3 C3 N5 O10 0.000 0.000 0 -FCI var_19 O3 C3 C36 H361 -0.084 20.000 1 -FCI var_20 C6 O6 FE O11 0.000 20.000 1 -FCI var_21 FE O6 C6 C35 -150.000 20.000 1 -FCI CONST_6 O6 C6 N6 O11 0.000 0.000 0 -FCI var_22 O6 C6 C35 H351 0.340 20.000 1 -FCI var_23 C9 O8 FE O14 0.000 20.000 1 -FCI var_24 FE O8 C9 C37 180.000 20.000 1 -FCI CONST_7 O8 C9 N8 C34 180.000 0.000 0 -FCI var_25 O8 C9 C37 H371 0.534 20.000 1 -FCI var_26 N5 O10 FE O3 0.000 20.000 1 -FCI var_27 FE O10 N5 C30 150.000 20.000 1 -FCI var_28 O10 N5 C30 C25 -22.221 20.000 1 -FCI var_29 N5 C30 C25 C18 -83.042 20.000 3 -FCI var_30 C30 C25 C18 C10 148.214 20.000 3 -FCI var_31 C25 C18 C10 N1 -47.575 20.000 3 -FCI var_32 C18 C10 N1 C4 106.814 20.000 3 -FCI CONST_8 C10 N1 C4 O4 0.000 0.000 0 -FCI var_33 N1 C4 C13 C21 101.049 20.000 3 -FCI var_34 N6 O11 FE O6 0.000 20.000 1 -FCI var_35 FE O11 N6 C32 150.000 20.000 1 -FCI var_36 O11 N6 C32 C27 -82.753 20.000 1 -FCI var_37 N6 C32 C27 C21 40.308 20.000 3 -FCI var_38 C32 C27 C21 C13 75.613 20.000 3 -FCI var_39 C27 C21 C13 N3 -56.395 20.000 3 -FCI var_40 C21 C13 N3 C7 160.745 20.000 3 -FCI CONST_9 C13 N3 C7 O7 0.000 0.000 0 -FCI var_41 N3 C7 C16 N4 -174.541 20.000 3 +FCI sp2_sp2_1 C10 C1 N7 C14 180.000 5.0 2 +FCI sp2_sp3_1 N7 C1 C10 C18 0.000 20.0 6 +FCI sp3_sp3_1 C2 C11 C38 O18 180.000 10.0 3 +FCI sp2_sp3_2 C5 N2 C11 C2 0.000 20.0 6 +FCI sp3_sp3_2 C4 C13 C21 C27 180.000 10.0 3 +FCI sp2_sp3_3 C7 N3 C13 C4 0.000 20.0 6 +FCI sp2_sp3_4 C1 N7 C14 C5 120.000 20.0 6 +FCI sp3_sp3_3 C7 C16 C24 C29 180.000 10.0 3 +FCI sp2_sp3_5 C8 N4 C16 C7 0.000 20.0 6 +FCI sp2_sp3_6 C2 N9 C17 C8 120.000 20.0 6 +FCI sp3_sp3_4 C10 C18 C25 C30 180.000 10.0 3 +FCI sp3_sp3_5 C13 C21 C27 C32 180.000 10.0 3 +FCI sp3_sp3_6 C16 C24 C29 C34 180.000 10.0 3 +FCI sp3_sp3_7 C18 C25 C30 N5 180.000 10.0 3 +FCI sp3_sp3_8 C21 C27 C32 N6 180.000 10.0 3 +FCI sp2_sp3_7 N9 C2 C11 C38 0.000 20.0 6 +FCI sp2_sp2_2 C11 C2 N9 C17 180.000 5.0 2 +FCI sp3_sp3_9 C24 C29 C34 N8 180.000 10.0 3 +FCI sp2_sp3_8 C3 N5 C30 C25 120.000 20.0 6 +FCI sp2_sp3_9 C6 N6 C32 C27 120.000 20.0 6 +FCI sp2_sp3_10 C9 N8 C34 C29 120.000 20.0 6 +FCI sp3_sp3_10 C11 C38 O18 H18 180.000 10.0 3 +FCI sp2_sp3_11 N5 C3 C36 H361 0.000 20.0 6 +FCI sp2_sp2_3 C36 C3 N5 C30 180.000 5.0 2 +FCI sp2_sp3_12 N1 C4 C13 C21 0.000 20.0 6 +FCI sp2_sp2_4 C13 C4 N1 C10 180.000 5.0 2 +FCI sp2_sp3_13 N2 C5 C14 N7 120.000 20.0 6 +FCI sp2_sp2_5 C14 C5 N2 C11 180.000 5.0 2 +FCI sp2_sp3_14 N6 C6 C35 H351 0.000 20.0 6 +FCI sp2_sp2_6 C35 C6 N6 C32 180.000 5.0 2 +FCI sp2_sp3_15 N3 C7 C16 C24 0.000 20.0 6 +FCI sp2_sp2_7 C16 C7 N3 C13 180.000 5.0 2 +FCI sp2_sp3_16 N4 C8 C17 N9 120.000 20.0 6 +FCI sp2_sp2_8 C17 C8 N4 C16 180.000 5.0 2 +FCI sp2_sp3_17 N8 C9 C37 H371 0.000 20.0 6 +FCI sp2_sp2_9 C37 C9 N8 C34 180.000 5.0 2 +FCI sp3_sp3_11 C1 C10 C18 C25 180.000 10.0 3 +FCI sp2_sp3_18 C4 N1 C10 C1 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -600,97 +689,96 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -FCI chir_01 C10 C1 C18 N1 positiv . . . . . -FCI chir_02 C11 C2 C38 N2 negativ . . . . . -FCI chir_03 C13 C4 C21 N3 positiv . . . . . -FCI chir_04 C16 C7 C24 N4 positiv . . . . . -FCI chir_05 FE O11 O3 O14 cross5 O8 O6 . O10 . +FCI chir_1 C10 N1 C1 C18 positive +FCI chir_2 C11 N2 C2 C38 negative +FCI chir_3 C13 N3 C4 C21 positive +FCI chir_4 C16 N4 C7 C24 positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -FCI plan-1 C1 0.020 -FCI plan-1 C10 0.020 -FCI plan-1 N7 0.020 -FCI plan-1 O1 0.020 -FCI plan-1 HN7 0.020 -FCI plan-2 C2 0.020 -FCI plan-2 C11 0.020 -FCI plan-2 N9 0.020 -FCI plan-2 O2 0.020 -FCI plan-2 HN9 0.020 -FCI plan-3 C3 0.020 -FCI plan-3 C36 0.020 -FCI plan-3 N5 0.020 -FCI plan-3 O3 0.020 -FCI plan-4 C4 0.020 -FCI plan-4 C13 0.020 -FCI plan-4 N1 0.020 -FCI plan-4 O4 0.020 -FCI plan-4 HN1 0.020 -FCI plan-5 C5 0.020 -FCI plan-5 C14 0.020 -FCI plan-5 N2 0.020 -FCI plan-5 O5 0.020 -FCI plan-5 HN2 0.020 -FCI plan-6 C6 0.020 -FCI plan-6 C35 0.020 -FCI plan-6 N6 0.020 -FCI plan-6 O6 0.020 -FCI plan-7 C7 0.020 -FCI plan-7 C16 0.020 -FCI plan-7 N3 0.020 -FCI plan-7 O7 0.020 -FCI plan-7 HN3 0.020 -FCI plan-8 C8 0.020 -FCI plan-8 C17 0.020 -FCI plan-8 N4 0.020 -FCI plan-8 O17 0.020 -FCI plan-8 HN4 0.020 -FCI plan-9 C9 0.020 -FCI plan-9 C37 0.020 -FCI plan-9 N8 0.020 -FCI plan-9 O8 0.020 -FCI plan-10 N1 0.020 -FCI plan-10 C4 0.020 +FCI plan-1 C1 0.020 +FCI plan-1 C10 0.020 +FCI plan-1 N7 0.020 +FCI plan-1 O1 0.020 +FCI plan-2 C11 0.020 +FCI plan-2 C2 0.020 +FCI plan-2 N9 0.020 +FCI plan-2 O2 0.020 +FCI plan-3 C3 0.020 +FCI plan-3 C36 0.020 +FCI plan-3 N5 0.020 +FCI plan-3 O3 0.020 +FCI plan-4 C13 0.020 +FCI plan-4 C4 0.020 +FCI plan-4 N1 0.020 +FCI plan-4 O4 0.020 +FCI plan-5 C14 0.020 +FCI plan-5 C5 0.020 +FCI plan-5 N2 0.020 +FCI plan-5 O5 0.020 +FCI plan-6 C35 0.020 +FCI plan-6 C6 0.020 +FCI plan-6 N6 0.020 +FCI plan-6 O6 0.020 +FCI plan-7 C16 0.020 +FCI plan-7 C7 0.020 +FCI plan-7 N3 0.020 +FCI plan-7 O7 0.020 +FCI plan-8 C17 0.020 +FCI plan-8 C8 0.020 +FCI plan-8 N4 0.020 +FCI plan-8 O17 0.020 +FCI plan-9 C37 0.020 +FCI plan-9 C9 0.020 +FCI plan-9 N8 0.020 +FCI plan-9 O8 0.020 FCI plan-10 C10 0.020 +FCI plan-10 C4 0.020 FCI plan-10 HN1 0.020 -FCI plan-11 N2 0.020 -FCI plan-11 C5 0.020 +FCI plan-10 N1 0.020 FCI plan-11 C11 0.020 +FCI plan-11 C5 0.020 FCI plan-11 HN2 0.020 -FCI plan-12 N3 0.020 -FCI plan-12 C7 0.020 +FCI plan-11 N2 0.020 FCI plan-12 C13 0.020 +FCI plan-12 C7 0.020 FCI plan-12 HN3 0.020 -FCI plan-13 N4 0.020 -FCI plan-13 C8 0.020 +FCI plan-12 N3 0.020 FCI plan-13 C16 0.020 +FCI plan-13 C8 0.020 FCI plan-13 HN4 0.020 -FCI plan-14 N5 0.020 -FCI plan-14 C3 0.020 +FCI plan-13 N4 0.020 +FCI plan-14 C3 0.020 FCI plan-14 C30 0.020 +FCI plan-14 N5 0.020 FCI plan-14 O10 0.020 -FCI plan-15 N6 0.020 -FCI plan-15 C6 0.020 FCI plan-15 C32 0.020 +FCI plan-15 C6 0.020 +FCI plan-15 N6 0.020 FCI plan-15 O11 0.020 -FCI plan-16 N7 0.020 -FCI plan-16 C1 0.020 +FCI plan-16 C1 0.020 FCI plan-16 C14 0.020 FCI plan-16 HN7 0.020 -FCI plan-17 N8 0.020 -FCI plan-17 C9 0.020 +FCI plan-16 N7 0.020 FCI plan-17 C34 0.020 +FCI plan-17 C9 0.020 +FCI plan-17 N8 0.020 FCI plan-17 O14 0.020 -FCI plan-18 N9 0.020 -FCI plan-18 C2 0.020 FCI plan-18 C17 0.020 +FCI plan-18 C2 0.020 FCI plan-18 HN9 0.020 +FCI plan-18 N9 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FCI acedrg 311 'dictionary generator' +FCI 'acedrg_database' 12 'data source' +FCI rdkit 2019.09.1 'Chemoinformatics tool' +FCI servalcat 0.4.93 'optimization tool' +FCI metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/FCO.cif b/f/FCO.cif index 613308b46..15884848b 100644 --- a/f/FCO.cif +++ b/f/FCO.cif @@ -7,25 +7,26 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FCO FCO 'CARBONMONOXIDE-(DICYANO) IRON ' NON-POLYMER 7 7 . +FCO FCO "CARBONMONOXIDE-(DICYANO) IRON" NON-POLYMER 6 6 . data_comp_FCO loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FCO O3 O O 0.000 0.000 0.000 0.000 -FCO C3 C CSP 0.000 -1.190 0.000 0.210 -FCO FE FE FE 0.000 -2.847 0.000 0.504 -FCO C1 C CSP 0.000 -4.757 0.000 0.843 -FCO N1 N NS 0.000 -5.875 0.000 1.041 -FCO C2 C CSP 0.000 -3.186 0.000 -1.405 -FCO N2 N NS 0.000 -3.384 0.000 -2.524 +FCO FE FE FE FE 4.00 37.973 8.936 46.699 +FCO C1 C1 C C -1 37.861 8.282 48.340 +FCO N1 N1 N NSP 0 37.781 7.819 49.498 +FCO C2 C2 C C -1 39.441 7.987 46.421 +FCO N2 N2 N NSP 0 40.478 7.317 46.224 +FCO C3 C3 C C -2 36.990 7.594 46.096 +FCO O3 O3 O O 0 36.313 6.668 45.680 loop_ _chem_comp_tree.comp_id @@ -34,28 +35,40 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type FCO O3 n/a C3 START -FCO C3 O3 FE . -FCO FE C3 C2 . -FCO C1 FE N1 . -FCO N1 C1 . . -FCO C2 FE N2 . -FCO N2 C2 . END +FCO C3 O3 FE . +FCO FE C3 C2 . +FCO C1 FE N1 . +FCO N1 C1 . . +FCO C2 FE N2 . +FCO N2 C2 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FCO C1 C(N) +FCO N1 N(C) +FCO C2 C(N) +FCO N2 N(C) +FCO C3 C(O) +FCO O3 O(C) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FCO C1 FE single 1.825 0.020 1.825 0.020 -FCO C2 FE single 1.825 0.020 1.825 0.020 -FCO FE C3 double 1.825 0.020 1.825 0.020 -FCO N1 C1 triple 1.158 0.020 1.158 0.020 -FCO N2 C2 triple 1.158 0.020 1.158 0.020 -FCO C3 O3 double 1.130 0.020 1.130 0.020 +FCO FE C1 SINGLE n 1.77 0.03 1.77 0.03 +FCO FE C2 SINGLE n 1.77 0.03 1.77 0.03 +FCO FE C3 SINGLE n 1.77 0.03 1.77 0.03 +FCO C1 N1 TRIPLE n 1.250 0.0200 1.250 0.0200 +FCO C2 N2 TRIPLE n 1.250 0.0200 1.250 0.0200 +FCO C3 O3 DOUBLE n 1.220 0.0200 1.220 0.0200 loop_ _chem_comp_angle.comp_id @@ -64,33 +77,20 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FCO O3 C3 FE 180.000 3.000 -FCO C3 FE C1 180.000 3.000 -FCO C3 FE C2 90.000 3.000 -FCO C1 FE C2 90.000 3.000 -FCO FE C1 N1 180.000 3.000 -FCO FE C2 N2 180.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -FCO var_1 O3 C3 FE C1 180.000 20.000 1 -FCO var_2 N1 C1 FE C3 180.000 20.000 1 -FCO var_3 N2 C2 FE C3 180.000 20.000 1 +FCO FE C1 N1 180.00 5.0 +FCO FE C2 N2 180.00 5.0 +FCO FE C3 O3 180.00 5.0 +FCO C1 FE C2 90.0 5.0 +FCO C1 FE C3 90.0 5.0 +FCO C2 FE C3 90.0 5.0 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -FCO chir_01 FE C3 C1 C2 cross1 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FCO acedrg 311 'dictionary generator' +FCO 'acedrg_database' 12 'data source' +FCO rdkit 2019.09.1 'Chemoinformatics tool' +FCO servalcat 0.4.93 'optimization tool' +FCO metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/FDD.cif b/f/FDD.cif index 7bc756321..5481b4841 100644 --- a/f/FDD.cif +++ b/f/FDD.cif @@ -7,89 +7,90 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FDD FDD 'FE(III) 2,4-DIMETHYL DEUTEROPORPHYRI' NON-POLYMER 71 41 . +FDD FDD "FE(III) 2,4-DIMETHYL DEUTEROPORPHYRIN IX" NON-POLYMER 70 40 . data_comp_FDD loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FDD O2A O OC -0.500 0.000 0.000 0.000 -FDD CGA C C 0.000 -0.796 -0.414 -0.872 -FDD O1A O OC -0.500 -1.166 0.339 -1.800 -FDD CBA C CH2 0.000 -1.334 -1.799 -0.710 -FDD HBA1 H H 0.000 -1.439 -1.986 0.361 -FDD HBA2 H H 0.000 -0.597 -2.488 -1.127 -FDD CAA C CH2 0.000 -2.691 -2.015 -1.405 -FDD HAA1 H H 0.000 -2.600 -1.757 -2.463 -FDD HAA2 H H 0.000 -3.442 -1.373 -0.940 -FDD C2A C CR5 0.000 -3.104 -3.442 -1.273 -FDD C1A C CR5 0.000 -3.099 -4.432 -2.227 -FDD CHA C C1 0.000 -2.809 -4.360 -3.516 -FDD HHA H H 0.000 -2.069 -3.657 -3.861 -FDD C3A C CR5 0.000 -3.600 -4.059 -0.063 -FDD CMA C CH3 0.000 -3.741 -3.388 1.265 -FDD HMA3 H H 0.000 -3.038 -3.798 1.941 -FDD HMA2 H H 0.000 -3.564 -2.351 1.154 -FDD HMA1 H H 0.000 -4.721 -3.544 1.634 -FDD C4A C CR5 0.000 -3.843 -5.384 -0.383 -FDD NA N NT 0.000 -3.638 -5.672 -1.750 -FDD CHB C C1 0.000 -4.381 -6.340 0.511 -FDD HHB H H 0.000 -4.836 -5.980 1.419 -FDD C1B C CR5 0.000 -4.362 -7.747 0.287 -FDD C2B C CR5 0.000 -4.718 -8.635 1.306 -FDD CMB C CH3 0.000 -5.155 -8.346 2.715 -FDD HMB3 H H 0.000 -4.515 -8.850 3.392 -FDD HMB2 H H 0.000 -5.106 -7.303 2.892 -FDD HMB1 H H 0.000 -6.149 -8.682 2.851 -FDD C3B C CR5 0.000 -4.526 -9.918 0.700 -FDD CME C CH3 0.000 -4.708 -11.241 1.367 -FDD HME3 H H 0.000 -5.728 -11.520 1.321 -FDD HME2 H H 0.000 -4.119 -11.967 0.872 -FDD HME1 H H 0.000 -4.406 -11.168 2.379 -FDD NB N NR5 1.000 -4.046 -8.328 -0.882 -FDD FE FE FE 3.000 -3.560 -7.446 -2.590 -FDD ND N NR5 1.000 -3.111 -6.538 -4.346 -FDD C4D C CR5 0.000 -3.965 -5.843 -5.148 -FDD C3D C CR5 0.000 -3.285 -5.328 -6.307 -FDD CAD C CH2 0.000 -3.907 -4.559 -7.422 -FDD HAD1 H H 0.000 -3.136 -4.067 -8.018 -FDD HAD2 H H 0.000 -4.595 -3.809 -7.027 -FDD CBD C CH2 0.000 -4.678 -5.551 -8.299 -FDD HBD1 H H 0.000 -5.424 -6.027 -7.659 -FDD HBD2 H H 0.000 -3.959 -6.300 -8.638 -FDD CGD C C 0.000 -5.362 -4.928 -9.496 -FDD O1D O OC -0.500 -4.899 -5.185 -10.630 -FDD O2D O OC -0.500 -6.370 -4.199 -9.360 -FDD C4B C CR5 0.000 -4.108 -9.628 -0.596 -FDD CHC C C1 0.000 -3.837 -10.670 -1.550 -FDD HHC H H 0.000 -3.799 -11.686 -1.197 -FDD C1C C CR5 0.000 -3.613 -10.426 -2.959 -FDD C2C C CR5 0.000 -3.523 -11.450 -3.865 -FDD CMC C CH3 0.000 -3.601 -12.917 -3.531 -FDD HMC3 H H 0.000 -4.597 -13.254 -3.653 -FDD HMC2 H H 0.000 -2.963 -13.460 -4.179 -FDD HMC1 H H 0.000 -3.297 -13.067 -2.528 -FDD C3C C CR5 0.000 -3.394 -10.796 -5.147 -FDD CMF C CH3 0.000 -3.305 -11.500 -6.452 -FDD HMF3 H H 0.000 -4.023 -11.096 -7.116 -FDD HMF2 H H 0.000 -2.335 -11.370 -6.853 -FDD HMF1 H H 0.000 -3.495 -12.530 -6.306 -FDD NC N NR5 0.000 -3.517 -9.214 -3.523 -FDD C4C C CR5 0.000 -3.388 -9.444 -4.848 -FDD CHD C C1 0.000 -3.225 -8.418 -5.662 -FDD HHD H H 0.000 -3.271 -8.735 -6.690 -FDD C1D C CR5 0.000 -3.019 -7.099 -5.581 -FDD C2D C CR5 0.000 -2.650 -6.207 -6.597 -FDD CMD C CH3 0.000 -2.461 -6.470 -8.065 -FDD HMD3 H H 0.000 -3.191 -5.936 -8.616 -FDD HMD2 H H 0.000 -1.495 -6.154 -8.359 -FDD HMD1 H H 0.000 -2.566 -7.507 -8.253 +FDD FE FE FE FE 2.00 10.970 20.017 36.317 +FDD O2D O2D O O 0 13.703 25.755 31.625 +FDD CGD CGD C C 0 14.731 25.102 31.902 +FDD O1D O1D O OC -1 15.890 25.467 31.613 +FDD CBD CBD C CH2 0 14.561 23.777 32.639 +FDD CAD CAD C CH2 0 14.455 23.903 34.157 +FDD C3D C3D C CR5 0 13.992 22.643 34.845 +FDD C2D C2D C CR5 0 14.786 21.655 35.347 +FDD CMD CMD C CH3 0 16.294 21.651 35.312 +FDD C4D C4D C CR5 0 12.681 22.265 35.070 +FDD CHA CHA C C1 0 11.527 22.972 34.718 +FDD ND ND N NRD5 1 12.660 21.064 35.708 +FDD C1D C1D C CR5 0 13.959 20.691 35.878 +FDD CHD CHD C C1 0 14.328 19.492 36.499 +FDD C4C C4C C CR5 0 13.544 18.487 37.078 +FDD C3C C3C C CR5 0 13.977 17.340 37.698 +FDD CMF CMF C CH3 0 15.395 16.869 37.905 +FDD C2C C2C C CR5 0 12.859 16.648 38.106 +FDD CMC CMC C CH3 0 12.893 15.324 38.827 +FDD NA NA N NRD5 -1 9.763 21.520 35.542 +FDD C1A C1A C CR5 0 10.180 22.655 34.922 +FDD NC NC N NRD5 -1 12.180 18.521 37.098 +FDD C1C C1C C CR5 0 11.762 17.387 37.733 +FDD CHC CHC C C1 0 10.411 17.079 37.938 +FDD C4B C4B C CR5 0 9.252 17.785 37.592 +FDD C3B C3B C CR5 0 7.947 17.430 37.837 +FDD CME CME C CH3 0 7.431 16.193 38.529 +FDD C2B C2B C CR5 0 7.147 18.421 37.312 +FDD CMB CMB C CH3 0 5.640 18.419 37.362 +FDD NB NB N NRD5 1 9.276 18.979 36.931 +FDD C1B C1B C CR5 0 7.977 19.367 36.763 +FDD CHB CHB C C1 0 7.611 20.553 36.114 +FDD C4A C4A C CR5 0 8.402 21.563 35.554 +FDD C3A C3A C CR5 0 7.972 22.721 34.951 +FDD CMA CMA C CH3 0 6.544 23.163 34.751 +FDD C2A C2A C CR5 0 9.081 23.405 34.546 +FDD CAA CAA C CH2 0 9.105 24.735 33.836 +FDD CBA CBA C CH2 0 9.222 25.935 34.771 +FDD CGA CGA C C 0 8.915 27.280 34.117 +FDD O1A O1A O OC -1 9.830 27.845 33.483 +FDD O2A O2A O O 0 7.764 27.746 34.250 +FDD HBD1 HBD1 H H 0 15.328 23.198 32.423 +FDD HBD2 HBD2 H H 0 13.750 23.333 32.301 +FDD HAD1 HAD1 H H 0 13.835 24.636 34.367 +FDD HAD2 HAD2 H H 0 15.327 24.178 34.512 +FDD HMD1 HMD1 H H 0 16.646 20.999 35.937 +FDD HMD2 HMD2 H H 0 16.633 22.526 35.560 +FDD HMD3 HMD3 H H 0 16.598 21.432 34.416 +FDD HHA HHA H H 0 11.681 23.792 34.273 +FDD HHD HHD H H 0 15.258 19.324 36.514 +FDD HMF1 HMF1 H H 0 15.518 16.584 38.825 +FDD HMF2 HMF2 H H 0 16.020 17.587 37.719 +FDD HMF3 HMF3 H H 0 15.580 16.124 37.311 +FDD HMC1 HMC1 H H 0 12.013 15.100 39.165 +FDD HMC2 HMC2 H H 0 13.507 15.372 39.577 +FDD HMC3 HMC3 H H 0 13.187 14.629 38.215 +FDD HHC HHC H H 0 10.256 16.253 38.370 +FDD HME1 HME1 H H 0 6.763 16.438 39.190 +FDD HME2 HME2 H H 0 8.154 15.730 38.978 +FDD HME3 HME3 H H 0 7.030 15.599 37.874 +FDD HMB1 HMB1 H H 0 5.292 19.290 37.117 +FDD HMB2 HMB2 H H 0 5.339 18.211 38.261 +FDD HMB3 HMB3 H H 0 5.296 17.752 36.746 +FDD HHB HHB H H 0 6.680 20.685 36.024 +FDD HMA1 HMA1 H H 0 6.487 24.131 34.777 +FDD HMA2 HMA2 H H 0 5.981 22.803 35.454 +FDD HMA3 HMA3 H H 0 6.223 22.846 33.891 +FDD HAA1 HAA1 H H 0 8.294 24.837 33.293 +FDD HAA2 HAA2 H H 0 9.858 24.755 33.206 +FDD HBA1 HBA1 H H 0 10.136 25.966 35.135 +FDD HBA2 HBA2 H H 0 8.606 25.808 35.529 loop_ _chem_comp_tree.comp_id @@ -97,173 +98,249 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -FDD O2A n/a CGA START -FDD CGA O2A CBA . -FDD O1A CGA . . -FDD CBA CGA CAA . -FDD HBA1 CBA . . -FDD HBA2 CBA . . -FDD CAA CBA C2A . -FDD HAA1 CAA . . -FDD HAA2 CAA . . -FDD C2A CAA C3A . -FDD C1A C2A CHA . -FDD CHA C1A HHA . -FDD HHA CHA . . -FDD C3A C2A C4A . -FDD CMA C3A HMA1 . -FDD HMA3 CMA . . -FDD HMA2 CMA . . -FDD HMA1 CMA . . -FDD C4A C3A CHB . -FDD NA C4A . . -FDD CHB C4A C1B . -FDD HHB CHB . . -FDD C1B CHB NB . -FDD C2B C1B C3B . -FDD CMB C2B HMB1 . -FDD HMB3 CMB . . -FDD HMB2 CMB . . -FDD HMB1 CMB . . -FDD C3B C2B CME . -FDD CME C3B HME1 . -FDD HME3 CME . . -FDD HME2 CME . . -FDD HME1 CME . . -FDD NB C1B C4B . -FDD FE NB ND . -FDD ND FE C4D . -FDD C4D ND C3D . -FDD C3D C4D CAD . -FDD CAD C3D CBD . -FDD HAD1 CAD . . -FDD HAD2 CAD . . -FDD CBD CAD CGD . -FDD HBD1 CBD . . -FDD HBD2 CBD . . -FDD CGD CBD O2D . -FDD O1D CGD . . -FDD O2D CGD . . -FDD C4B NB CHC . -FDD CHC C4B C1C . -FDD HHC CHC . . -FDD C1C CHC NC . -FDD C2C C1C C3C . -FDD CMC C2C HMC1 . -FDD HMC3 CMC . . -FDD HMC2 CMC . . -FDD HMC1 CMC . . -FDD C3C C2C CMF . -FDD CMF C3C HMF1 . -FDD HMF3 CMF . . -FDD HMF2 CMF . . -FDD HMF1 CMF . . -FDD NC C1C C4C . -FDD C4C NC CHD . -FDD CHD C4C C1D . -FDD HHD CHD . . -FDD C1D CHD C2D . -FDD C2D C1D CMD . -FDD CMD C2D HMD1 . -FDD HMD3 CMD . . -FDD HMD2 CMD . . -FDD HMD1 CMD . END -FDD C3D C2D . ADD -FDD C4D CHA . ADD -FDD ND C1D . ADD -FDD C4C C3C . ADD -FDD FE NA . ADD -FDD FE NC . ADD -FDD NA C1A . ADD -FDD C4B C3B . ADD +FDD O2A n/a CGA START +FDD CGA O2A CBA . +FDD O1A CGA . . +FDD CBA CGA CAA . +FDD HBA1 CBA . . +FDD HBA2 CBA . . +FDD CAA CBA C2A . +FDD HAA1 CAA . . +FDD HAA2 CAA . . +FDD C2A CAA C3A . +FDD C1A C2A CHA . +FDD CHA C1A HHA . +FDD HHA CHA . . +FDD C3A C2A C4A . +FDD CMA C3A HMA1 . +FDD HMA3 CMA . . +FDD HMA2 CMA . . +FDD HMA1 CMA . . +FDD C4A C3A CHB . +FDD NA C4A . . +FDD CHB C4A C1B . +FDD HHB CHB . . +FDD C1B CHB NB . +FDD C2B C1B C3B . +FDD CMB C2B HMB1 . +FDD HMB3 CMB . . +FDD HMB2 CMB . . +FDD HMB1 CMB . . +FDD C3B C2B CME . +FDD CME C3B HME1 . +FDD HME3 CME . . +FDD HME2 CME . . +FDD HME1 CME . . +FDD NB C1B C4B . +FDD FE NB ND . +FDD ND FE C4D . +FDD C4D ND C3D . +FDD C3D C4D CAD . +FDD CAD C3D CBD . +FDD HAD1 CAD . . +FDD HAD2 CAD . . +FDD CBD CAD CGD . +FDD HBD1 CBD . . +FDD HBD2 CBD . . +FDD CGD CBD O2D . +FDD O1D CGD . . +FDD O2D CGD . . +FDD C4B NB CHC . +FDD CHC C4B C1C . +FDD HHC CHC . . +FDD C1C CHC NC . +FDD C2C C1C C3C . +FDD CMC C2C HMC1 . +FDD HMC3 CMC . . +FDD HMC2 CMC . . +FDD HMC1 CMC . . +FDD C3C C2C CMF . +FDD CMF C3C HMF1 . +FDD HMF3 CMF . . +FDD HMF2 CMF . . +FDD HMF1 CMF . . +FDD NC C1C C4C . +FDD C4C NC CHD . +FDD CHD C4C C1D . +FDD HHD CHD . . +FDD C1D CHD C2D . +FDD C2D C1D CMD . +FDD CMD C2D HMD1 . +FDD HMD3 CMD . . +FDD HMD2 CMD . . +FDD HMD1 CMD . END +FDD C3D C2D . ADD +FDD C4D CHA . ADD +FDD ND C1D . ADD +FDD C4C C3C . ADD +FDD FE NA . ADD +FDD FE NC . ADD +FDD NA C1A . ADD +FDD C4B C3B . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FDD O2D O(CCO) +FDD CGD C(CCHH)(O)2 +FDD O1D O(CCO) +FDD CBD C(CC[5a]HH)(COO)(H)2 +FDD CAD C(C[5a]C[5a]2)(CCHH)(H)2 +FDD C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +FDD C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +FDD CMD C(C[5a]C[5a]2)(H)3 +FDD C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FDD CHA C(C[5a]C[5a]N[5a])2(H) +FDD ND N[5a](C[5a]C[5a]C)2{2|C<4>} +FDD C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FDD CHD C(C[5a]C[5a]N[5a])2(H) +FDD C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FDD C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +FDD CMF C(C[5a]C[5a]2)(H)3 +FDD C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +FDD CMC C(C[5a]C[5a]2)(H)3 +FDD NA N[5a](C[5a]C[5a]C)2{2|C<4>} +FDD C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FDD NC N[5a](C[5a]C[5a]C)2{2|C<4>} +FDD C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FDD CHC C(C[5a]C[5a]N[5a])2(H) +FDD C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FDD C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +FDD CME C(C[5a]C[5a]2)(H)3 +FDD C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +FDD CMB C(C[5a]C[5a]2)(H)3 +FDD NB N[5a](C[5a]C[5a]C)2{2|C<4>} +FDD C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FDD CHB C(C[5a]C[5a]N[5a])2(H) +FDD C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FDD C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +FDD CMA C(C[5a]C[5a]2)(H)3 +FDD C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +FDD CAA C(C[5a]C[5a]2)(CCHH)(H)2 +FDD CBA C(CC[5a]HH)(COO)(H)2 +FDD CGA C(CCHH)(O)2 +FDD O1A O(CCO) +FDD O2A O(CCO) +FDD HBD1 H(CCCH) +FDD HBD2 H(CCCH) +FDD HAD1 H(CC[5a]CH) +FDD HAD2 H(CC[5a]CH) +FDD HMD1 H(CC[5a]HH) +FDD HMD2 H(CC[5a]HH) +FDD HMD3 H(CC[5a]HH) +FDD HHA H(CC[5a]2) +FDD HHD H(CC[5a]2) +FDD HMF1 H(CC[5a]HH) +FDD HMF2 H(CC[5a]HH) +FDD HMF3 H(CC[5a]HH) +FDD HMC1 H(CC[5a]HH) +FDD HMC2 H(CC[5a]HH) +FDD HMC3 H(CC[5a]HH) +FDD HHC H(CC[5a]2) +FDD HME1 H(CC[5a]HH) +FDD HME2 H(CC[5a]HH) +FDD HME3 H(CC[5a]HH) +FDD HMB1 H(CC[5a]HH) +FDD HMB2 H(CC[5a]HH) +FDD HMB3 H(CC[5a]HH) +FDD HHB H(CC[5a]2) +FDD HMA1 H(CC[5a]HH) +FDD HMA2 H(CC[5a]HH) +FDD HMA3 H(CC[5a]HH) +FDD HAA1 H(CC[5a]CH) +FDD HAA2 H(CC[5a]CH) +FDD HBA1 H(CCCH) +FDD HBA2 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FDD O2D CGD deloc 1.250 0.020 1.250 0.020 -FDD O1D CGD deloc 1.250 0.020 1.250 0.020 -FDD CGD CBD single 1.510 0.020 1.510 0.020 -FDD CBD CAD single 1.524 0.020 1.524 0.020 -FDD HBD1 CBD single 1.089 0.010 0.989 0.005 -FDD HBD2 CBD single 1.089 0.010 0.989 0.005 -FDD CAD C3D single 1.510 0.020 1.510 0.020 -FDD HAD1 CAD single 1.089 0.010 0.989 0.005 -FDD HAD2 CAD single 1.089 0.010 0.989 0.005 -FDD C3D C2D double 1.490 0.020 1.490 0.020 -FDD C3D C4D single 1.490 0.020 1.490 0.020 -FDD CMD C2D single 1.506 0.020 1.506 0.020 -FDD C2D C1D single 1.490 0.020 1.490 0.020 -FDD HMD1 CMD single 1.089 0.010 0.989 0.005 -FDD HMD2 CMD single 1.089 0.010 0.989 0.005 -FDD HMD3 CMD single 1.089 0.010 0.989 0.005 -FDD C4D CHA single 1.483 0.020 1.483 0.020 -FDD C4D ND double 1.337 0.020 1.337 0.020 -FDD CHA C1A double 1.483 0.020 1.483 0.020 -FDD HHA CHA single 1.082 0.013 0.975 0.010 -FDD ND C1D single 1.337 0.020 1.337 0.020 -FDD ND FE single 2.090 0.020 2.090 0.020 -FDD C1D CHD double 1.483 0.020 1.483 0.020 -FDD CHD C4C single 1.483 0.020 1.483 0.020 -FDD HHD CHD single 1.082 0.013 0.975 0.010 -FDD C4C C3C double 1.490 0.020 1.490 0.020 -FDD C4C NC single 1.337 0.020 1.337 0.020 -FDD CMF C3C single 1.506 0.020 1.506 0.020 -FDD C3C C2C single 1.490 0.020 1.490 0.020 -FDD HMF1 CMF single 1.089 0.010 0.989 0.005 -FDD HMF2 CMF single 1.089 0.010 0.989 0.005 -FDD HMF3 CMF single 1.089 0.010 0.989 0.005 -FDD CMC C2C single 1.506 0.020 1.506 0.020 -FDD C2C C1C double 1.490 0.020 1.490 0.020 -FDD HMC1 CMC single 1.089 0.010 0.989 0.005 -FDD HMC2 CMC single 1.089 0.010 0.989 0.005 -FDD HMC3 CMC single 1.089 0.010 0.989 0.005 -FDD FE NA single 1.945 0.020 1.945 0.020 -FDD FE NC single 2.090 0.020 2.090 0.020 -FDD FE NB single 2.090 0.020 2.090 0.020 -FDD NA C1A single 1.455 0.020 1.455 0.020 -FDD NA C4A single 1.455 0.020 1.455 0.020 -FDD C1A C2A single 1.490 0.020 1.490 0.020 -FDD NC C1C single 1.337 0.020 1.337 0.020 -FDD C1C CHC single 1.483 0.020 1.483 0.020 -FDD CHC C4B double 1.483 0.020 1.483 0.020 -FDD HHC CHC single 1.082 0.013 0.975 0.010 -FDD C4B C3B single 1.490 0.020 1.490 0.020 -FDD C4B NB single 1.337 0.020 1.337 0.020 -FDD CME C3B single 1.506 0.020 1.506 0.020 -FDD C3B C2B double 1.490 0.020 1.490 0.020 -FDD HME1 CME single 1.089 0.010 0.989 0.005 -FDD HME2 CME single 1.089 0.010 0.989 0.005 -FDD HME3 CME single 1.089 0.010 0.989 0.005 -FDD CMB C2B single 1.506 0.020 1.506 0.020 -FDD C2B C1B single 1.490 0.020 1.490 0.020 -FDD HMB1 CMB single 1.089 0.010 0.989 0.005 -FDD HMB2 CMB single 1.089 0.010 0.989 0.005 -FDD HMB3 CMB single 1.089 0.010 0.989 0.005 -FDD NB C1B double 1.337 0.020 1.337 0.020 -FDD C1B CHB single 1.483 0.020 1.483 0.020 -FDD CHB C4A double 1.483 0.020 1.483 0.020 -FDD HHB CHB single 1.082 0.013 0.975 0.010 -FDD C4A C3A single 1.490 0.020 1.490 0.020 -FDD CMA C3A single 1.506 0.020 1.506 0.020 -FDD C3A C2A double 1.490 0.020 1.490 0.020 -FDD HMA1 CMA single 1.089 0.010 0.989 0.005 -FDD HMA2 CMA single 1.089 0.010 0.989 0.005 -FDD HMA3 CMA single 1.089 0.010 0.989 0.005 -FDD C2A CAA single 1.510 0.020 1.510 0.020 -FDD CAA CBA single 1.524 0.020 1.524 0.020 -FDD HAA1 CAA single 1.089 0.010 0.989 0.005 -FDD HAA2 CAA single 1.089 0.010 0.989 0.005 -FDD CBA CGA single 1.510 0.020 1.510 0.020 -FDD HBA1 CBA single 1.089 0.010 0.989 0.005 -FDD HBA2 CBA single 1.089 0.010 0.989 0.005 -FDD O1A CGA deloc 1.250 0.020 1.250 0.020 -FDD CGA O2A deloc 1.250 0.020 1.250 0.020 +FDD ND FE SINGLE n 1.97 0.05 1.97 0.05 +FDD FE NA SINGLE n 1.97 0.05 1.97 0.05 +FDD FE NC SINGLE n 1.97 0.05 1.97 0.05 +FDD FE NB SINGLE n 1.97 0.05 1.97 0.05 +FDD O2D CGD DOUBLE n 1.249 0.0161 1.249 0.0161 +FDD CGD O1D SINGLE n 1.249 0.0161 1.249 0.0161 +FDD CGD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +FDD CBD CAD SINGLE n 1.526 0.0100 1.526 0.0100 +FDD CAD C3D SINGLE n 1.502 0.0100 1.502 0.0100 +FDD C3D C2D DOUBLE y 1.361 0.0149 1.361 0.0149 +FDD C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +FDD C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +FDD C2D C1D SINGLE y 1.361 0.0165 1.361 0.0165 +FDD C4D CHA DOUBLE n 1.393 0.0200 1.393 0.0200 +FDD C4D ND SINGLE y 1.350 0.0200 1.350 0.0200 +FDD CHA C1A SINGLE n 1.393 0.0200 1.393 0.0200 +FDD ND C1D DOUBLE y 1.350 0.0200 1.350 0.0200 +FDD C1D CHD SINGLE n 1.393 0.0200 1.393 0.0200 +FDD CHD C4C DOUBLE n 1.393 0.0200 1.393 0.0200 +FDD C4C C3C SINGLE y 1.361 0.0165 1.361 0.0165 +FDD C4C NC SINGLE y 1.350 0.0200 1.350 0.0200 +FDD C3C CMF SINGLE n 1.501 0.0106 1.501 0.0106 +FDD C3C C2C DOUBLE y 1.380 0.0200 1.380 0.0200 +FDD C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +FDD C2C C1C SINGLE y 1.361 0.0165 1.361 0.0165 +FDD NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +FDD NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +FDD C1A C2A DOUBLE y 1.374 0.0147 1.374 0.0147 +FDD NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +FDD C1C CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +FDD CHC C4B SINGLE n 1.393 0.0200 1.393 0.0200 +FDD C4B C3B SINGLE y 1.361 0.0165 1.361 0.0165 +FDD C4B NB DOUBLE y 1.350 0.0200 1.350 0.0200 +FDD C3B CME SINGLE n 1.501 0.0106 1.501 0.0106 +FDD C3B C2B DOUBLE y 1.380 0.0200 1.380 0.0200 +FDD C2B CMB SINGLE n 1.501 0.0106 1.501 0.0106 +FDD C2B C1B SINGLE y 1.361 0.0165 1.361 0.0165 +FDD NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +FDD C1B CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +FDD CHB C4A SINGLE n 1.393 0.0200 1.393 0.0200 +FDD C4A C3A DOUBLE y 1.361 0.0165 1.361 0.0165 +FDD C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +FDD C3A C2A SINGLE y 1.361 0.0149 1.361 0.0149 +FDD C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +FDD CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +FDD CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +FDD CGA O1A SINGLE n 1.249 0.0161 1.249 0.0161 +FDD CGA O2A DOUBLE n 1.249 0.0161 1.249 0.0161 +FDD CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +FDD CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 +FDD CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +FDD CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +FDD CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +FDD CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +FDD CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +FDD CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +FDD CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +FDD CMF HMF1 SINGLE n 1.092 0.0100 0.971 0.0135 +FDD CMF HMF2 SINGLE n 1.092 0.0100 0.971 0.0135 +FDD CMF HMF3 SINGLE n 1.092 0.0100 0.971 0.0135 +FDD CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +FDD CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +FDD CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +FDD CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +FDD CME HME1 SINGLE n 1.092 0.0100 0.971 0.0135 +FDD CME HME2 SINGLE n 1.092 0.0100 0.971 0.0135 +FDD CME HME3 SINGLE n 1.092 0.0100 0.971 0.0135 +FDD CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +FDD CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +FDD CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +FDD CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +FDD CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +FDD CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +FDD CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +FDD CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +FDD CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +FDD CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +FDD CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -272,150 +349,150 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FDD O2A CGA O1A 123.000 3.000 -FDD O2A CGA CBA 118.500 3.000 -FDD O1A CGA CBA 118.500 3.000 -FDD CGA CBA HBA1 109.470 3.000 -FDD CGA CBA HBA2 109.470 3.000 -FDD CGA CBA CAA 109.470 3.000 -FDD HBA1 CBA HBA2 107.900 3.000 -FDD HBA1 CBA CAA 109.470 3.000 -FDD HBA2 CBA CAA 109.470 3.000 -FDD CBA CAA HAA1 109.470 3.000 -FDD CBA CAA HAA2 109.470 3.000 -FDD CBA CAA C2A 109.470 3.000 -FDD HAA1 CAA HAA2 107.900 3.000 -FDD HAA1 CAA C2A 109.470 3.000 -FDD HAA2 CAA C2A 109.470 3.000 -FDD CAA C2A C1A 126.000 3.000 -FDD CAA C2A C3A 126.000 3.000 -FDD C1A C2A C3A 108.000 3.000 -FDD C2A C1A CHA 117.000 3.000 -FDD C2A C1A NA 108.000 3.000 -FDD CHA C1A NA 108.000 3.000 -FDD C1A CHA HHA 120.000 3.000 -FDD C1A CHA C4D 120.000 3.000 -FDD HHA CHA C4D 120.000 3.000 -FDD C2A C3A CMA 126.000 3.000 -FDD C2A C3A C4A 108.000 3.000 -FDD CMA C3A C4A 126.000 3.000 -FDD C3A CMA HMA3 109.470 3.000 -FDD C3A CMA HMA2 109.470 3.000 -FDD C3A CMA HMA1 109.470 3.000 -FDD HMA3 CMA HMA2 109.470 3.000 -FDD HMA3 CMA HMA1 109.470 3.000 -FDD HMA2 CMA HMA1 109.470 3.000 -FDD C3A C4A NA 108.000 3.000 -FDD C3A C4A CHB 117.000 3.000 -FDD NA C4A CHB 108.000 3.000 -FDD C4A NA FE 109.500 3.000 -FDD C4A NA C1A 109.500 3.000 -FDD FE NA C1A 109.500 3.000 -FDD C4A CHB HHB 120.000 3.000 -FDD C4A CHB C1B 120.000 3.000 -FDD HHB CHB C1B 120.000 3.000 -FDD CHB C1B C2B 117.000 3.000 -FDD CHB C1B NB 108.000 3.000 -FDD C2B C1B NB 108.000 3.000 -FDD C1B C2B CMB 126.000 3.000 -FDD C1B C2B C3B 108.000 3.000 -FDD CMB C2B C3B 126.000 3.000 -FDD C2B CMB HMB3 109.470 3.000 -FDD C2B CMB HMB2 109.470 3.000 -FDD C2B CMB HMB1 109.470 3.000 -FDD HMB3 CMB HMB2 109.470 3.000 -FDD HMB3 CMB HMB1 109.470 3.000 -FDD HMB2 CMB HMB1 109.470 3.000 -FDD C2B C3B CME 126.000 3.000 -FDD C2B C3B C4B 108.000 3.000 -FDD CME C3B C4B 126.000 3.000 -FDD C3B CME HME3 109.470 3.000 -FDD C3B CME HME2 109.470 3.000 -FDD C3B CME HME1 109.470 3.000 -FDD HME3 CME HME2 109.470 3.000 -FDD HME3 CME HME1 109.470 3.000 -FDD HME2 CME HME1 109.470 3.000 -FDD C1B NB FE 126.000 3.000 -FDD C1B NB C4B 108.000 3.000 -FDD FE NB C4B 126.000 3.000 -FDD NB FE ND 180.000 3.000 -FDD NB FE NA 90.000 3.000 -FDD NB FE NC 90.000 3.000 -FDD NA FE NC 180.000 3.000 -FDD ND FE NA 90.000 3.000 -FDD ND FE NC 90.000 3.000 -FDD FE ND C4D 126.000 3.000 -FDD FE ND C1D 126.000 3.000 -FDD C4D ND C1D 108.000 3.000 -FDD ND C4D C3D 108.000 3.000 -FDD ND C4D CHA 108.000 3.000 -FDD C3D C4D CHA 117.000 3.000 -FDD C4D C3D CAD 126.000 3.000 -FDD C4D C3D C2D 108.000 3.000 -FDD CAD C3D C2D 126.000 3.000 -FDD C3D CAD HAD1 109.470 3.000 -FDD C3D CAD HAD2 109.470 3.000 -FDD C3D CAD CBD 109.470 3.000 -FDD HAD1 CAD HAD2 107.900 3.000 -FDD HAD1 CAD CBD 109.470 3.000 -FDD HAD2 CAD CBD 109.470 3.000 -FDD CAD CBD HBD1 109.470 3.000 -FDD CAD CBD HBD2 109.470 3.000 -FDD CAD CBD CGD 109.470 3.000 -FDD HBD1 CBD HBD2 107.900 3.000 -FDD HBD1 CBD CGD 109.470 3.000 -FDD HBD2 CBD CGD 109.470 3.000 -FDD CBD CGD O1D 118.500 3.000 -FDD CBD CGD O2D 118.500 3.000 -FDD O1D CGD O2D 123.000 3.000 -FDD NB C4B CHC 108.000 3.000 -FDD NB C4B C3B 108.000 3.000 -FDD CHC C4B C3B 117.000 3.000 -FDD C4B CHC HHC 120.000 3.000 -FDD C4B CHC C1C 120.000 3.000 -FDD HHC CHC C1C 120.000 3.000 -FDD CHC C1C C2C 117.000 3.000 -FDD CHC C1C NC 108.000 3.000 -FDD C2C C1C NC 108.000 3.000 -FDD C1C C2C CMC 126.000 3.000 -FDD C1C C2C C3C 108.000 3.000 -FDD CMC C2C C3C 126.000 3.000 -FDD C2C CMC HMC3 109.470 3.000 -FDD C2C CMC HMC2 109.470 3.000 -FDD C2C CMC HMC1 109.470 3.000 -FDD HMC3 CMC HMC2 109.470 3.000 -FDD HMC3 CMC HMC1 109.470 3.000 -FDD HMC2 CMC HMC1 109.470 3.000 -FDD C2C C3C CMF 126.000 3.000 -FDD C2C C3C C4C 108.000 3.000 -FDD CMF C3C C4C 126.000 3.000 -FDD C3C CMF HMF3 109.470 3.000 -FDD C3C CMF HMF2 109.470 3.000 -FDD C3C CMF HMF1 109.470 3.000 -FDD HMF3 CMF HMF2 109.470 3.000 -FDD HMF3 CMF HMF1 109.470 3.000 -FDD HMF2 CMF HMF1 109.470 3.000 -FDD C1C NC C4C 108.000 3.000 -FDD C1C NC FE 126.000 3.000 -FDD C4C NC FE 126.000 3.000 -FDD NC C4C CHD 108.000 3.000 -FDD NC C4C C3C 108.000 3.000 -FDD CHD C4C C3C 117.000 3.000 -FDD C4C CHD HHD 120.000 3.000 -FDD C4C CHD C1D 120.000 3.000 -FDD HHD CHD C1D 120.000 3.000 -FDD CHD C1D C2D 117.000 3.000 -FDD CHD C1D ND 108.000 3.000 -FDD C2D C1D ND 108.000 3.000 -FDD C1D C2D CMD 126.000 3.000 -FDD C1D C2D C3D 108.000 3.000 -FDD CMD C2D C3D 126.000 3.000 -FDD C2D CMD HMD3 109.470 3.000 -FDD C2D CMD HMD2 109.470 3.000 -FDD C2D CMD HMD1 109.470 3.000 -FDD HMD3 CMD HMD2 109.470 3.000 -FDD HMD3 CMD HMD1 109.470 3.000 -FDD HMD2 CMD HMD1 109.470 3.000 +FDD FE ND C4D 127.3755 5.0 +FDD FE ND C1D 127.3755 5.0 +FDD FE NA C1A 127.3755 5.0 +FDD FE NA C4A 127.3755 5.0 +FDD FE NC C4C 127.3755 5.0 +FDD FE NC C1C 127.3755 5.0 +FDD FE NB C4B 127.3755 5.0 +FDD FE NB C1B 127.3755 5.0 +FDD O2D CGD O1D 124.063 1.82 +FDD O2D CGD CBD 117.968 3.00 +FDD O1D CGD CBD 117.968 3.00 +FDD CGD CBD CAD 114.716 3.00 +FDD CGD CBD HBD1 108.586 1.50 +FDD CGD CBD HBD2 108.586 1.50 +FDD CAD CBD HBD1 108.790 1.50 +FDD CAD CBD HBD2 108.790 1.50 +FDD HBD1 CBD HBD2 107.505 1.50 +FDD CBD CAD C3D 113.932 3.00 +FDD CBD CAD HAD1 108.631 1.50 +FDD CBD CAD HAD2 108.631 1.50 +FDD C3D CAD HAD1 109.001 1.50 +FDD C3D CAD HAD2 109.001 1.50 +FDD HAD1 CAD HAD2 107.419 2.31 +FDD CAD C3D C2D 125.990 1.50 +FDD CAD C3D C4D 125.377 3.00 +FDD C2D C3D C4D 108.632 3.00 +FDD C3D C2D CMD 124.744 3.00 +FDD C3D C2D C1D 108.632 3.00 +FDD CMD C2D C1D 126.624 1.50 +FDD C2D CMD HMD1 109.572 1.50 +FDD C2D CMD HMD2 109.572 1.50 +FDD C2D CMD HMD3 109.572 1.50 +FDD HMD1 CMD HMD2 109.322 1.87 +FDD HMD1 CMD HMD3 109.322 1.87 +FDD HMD2 CMD HMD3 109.322 1.87 +FDD C3D C4D CHA 128.506 3.00 +FDD C3D C4D ND 108.743 1.50 +FDD CHA C4D ND 122.751 3.00 +FDD C4D CHA C1A 124.237 3.00 +FDD C4D CHA HHA 117.882 3.00 +FDD C1A CHA HHA 117.882 3.00 +FDD C4D ND C1D 105.249 3.00 +FDD C2D C1D ND 108.743 1.50 +FDD C2D C1D CHD 128.506 3.00 +FDD ND C1D CHD 122.751 3.00 +FDD C1D CHD C4C 124.237 3.00 +FDD C1D CHD HHD 117.882 3.00 +FDD C4C CHD HHD 117.882 3.00 +FDD CHD C4C C3C 128.506 3.00 +FDD CHD C4C NC 122.751 3.00 +FDD C3C C4C NC 108.743 1.50 +FDD C4C C3C CMF 126.795 1.50 +FDD C4C C3C C2C 108.632 3.00 +FDD CMF C3C C2C 124.573 2.35 +FDD C3C CMF HMF1 109.572 1.50 +FDD C3C CMF HMF2 109.572 1.50 +FDD C3C CMF HMF3 109.572 1.50 +FDD HMF1 CMF HMF2 109.322 1.87 +FDD HMF1 CMF HMF3 109.322 1.87 +FDD HMF2 CMF HMF3 109.322 1.87 +FDD C3C C2C CMC 124.573 2.35 +FDD C3C C2C C1C 108.632 3.00 +FDD CMC C2C C1C 126.795 1.50 +FDD C2C CMC HMC1 109.572 1.50 +FDD C2C CMC HMC2 109.572 1.50 +FDD C2C CMC HMC3 109.572 1.50 +FDD HMC1 CMC HMC2 109.322 1.87 +FDD HMC1 CMC HMC3 109.322 1.87 +FDD HMC2 CMC HMC3 109.322 1.87 +FDD C1A NA C4A 105.249 3.00 +FDD CHA C1A NA 122.751 3.00 +FDD CHA C1A C2A 128.506 3.00 +FDD NA C1A C2A 108.743 1.50 +FDD C4C NC C1C 105.249 3.00 +FDD C2C C1C NC 108.743 1.50 +FDD C2C C1C CHC 128.506 3.00 +FDD NC C1C CHC 122.751 3.00 +FDD C1C CHC C4B 124.237 3.00 +FDD C1C CHC HHC 117.882 3.00 +FDD C4B CHC HHC 117.882 3.00 +FDD CHC C4B C3B 128.506 3.00 +FDD CHC C4B NB 122.751 3.00 +FDD C3B C4B NB 108.743 1.50 +FDD C4B C3B CME 126.795 1.50 +FDD C4B C3B C2B 108.632 3.00 +FDD CME C3B C2B 124.573 2.35 +FDD C3B CME HME1 109.572 1.50 +FDD C3B CME HME2 109.572 1.50 +FDD C3B CME HME3 109.572 1.50 +FDD HME1 CME HME2 109.322 1.87 +FDD HME1 CME HME3 109.322 1.87 +FDD HME2 CME HME3 109.322 1.87 +FDD C3B C2B CMB 124.573 2.35 +FDD C3B C2B C1B 108.632 3.00 +FDD CMB C2B C1B 126.795 1.50 +FDD C2B CMB HMB1 109.572 1.50 +FDD C2B CMB HMB2 109.572 1.50 +FDD C2B CMB HMB3 109.572 1.50 +FDD HMB1 CMB HMB2 109.322 1.87 +FDD HMB1 CMB HMB3 109.322 1.87 +FDD HMB2 CMB HMB3 109.322 1.87 +FDD C4B NB C1B 105.249 3.00 +FDD C2B C1B NB 108.743 1.50 +FDD C2B C1B CHB 128.506 3.00 +FDD NB C1B CHB 122.751 3.00 +FDD C1B CHB C4A 124.237 3.00 +FDD C1B CHB HHB 117.882 3.00 +FDD C4A CHB HHB 117.882 3.00 +FDD NA C4A CHB 122.751 3.00 +FDD NA C4A C3A 108.743 1.50 +FDD CHB C4A C3A 128.506 3.00 +FDD C4A C3A CMA 126.624 1.50 +FDD C4A C3A C2A 108.632 3.00 +FDD CMA C3A C2A 124.744 3.00 +FDD C3A CMA HMA1 109.572 1.50 +FDD C3A CMA HMA2 109.572 1.50 +FDD C3A CMA HMA3 109.572 1.50 +FDD HMA1 CMA HMA2 109.322 1.87 +FDD HMA1 CMA HMA3 109.322 1.87 +FDD HMA2 CMA HMA3 109.322 1.87 +FDD C1A C2A C3A 108.632 3.00 +FDD C1A C2A CAA 125.377 3.00 +FDD C3A C2A CAA 125.990 1.50 +FDD C2A CAA CBA 113.932 3.00 +FDD C2A CAA HAA1 109.001 1.50 +FDD C2A CAA HAA2 109.001 1.50 +FDD CBA CAA HAA1 108.631 1.50 +FDD CBA CAA HAA2 108.631 1.50 +FDD HAA1 CAA HAA2 107.419 2.31 +FDD CAA CBA CGA 114.716 3.00 +FDD CAA CBA HBA1 108.790 1.50 +FDD CAA CBA HBA2 108.790 1.50 +FDD CGA CBA HBA1 108.586 1.50 +FDD CGA CBA HBA2 108.586 1.50 +FDD HBA1 CBA HBA2 107.505 1.50 +FDD CBA CGA O1A 117.968 3.00 +FDD CBA CGA O2A 117.968 3.00 +FDD O1A CGA O2A 124.063 1.82 +FDD ND FE NA 90.1 6.04 +FDD ND FE NC 90.1 6.04 +FDD ND FE NB 180.0 9.29 +FDD NA FE NC 180.0 9.29 +FDD NA FE NB 90.1 6.04 +FDD NC FE NB 90.1 6.04 loop_ _chem_comp_tor.comp_id @@ -427,135 +504,162 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FDD var_1 O2A CGA CBA CAA 155.069 20.000 3 -FDD var_2 CGA CBA CAA C2A 176.068 20.000 3 -FDD var_3 CBA CAA C2A C3A 74.118 20.000 2 -FDD CONST_1 CAA C2A C1A CHA 0.000 0.000 0 -FDD var_4 C2A C1A CHA C4D 180.000 20.000 1 -FDD CONST_2 CAA C2A C3A C4A 180.000 0.000 0 -FDD var_5 C2A C3A CMA HMA1 128.740 20.000 1 -FDD CONST_3 C2A C3A C4A CHB 180.000 0.000 0 -FDD CONST_4 C3A C4A NA FE 180.000 0.000 0 -FDD CONST_5 C4A NA C1A C2A 0.000 0.000 0 -FDD var_6 C3A C4A CHB C1B 180.000 20.000 1 -FDD var_7 C4A CHB C1B NB 0.000 20.000 1 -FDD CONST_6 CHB C1B C2B C3B 180.000 0.000 0 -FDD var_8 C1B C2B CMB HMB1 116.375 20.000 1 -FDD CONST_7 C1B C2B C3B CME 180.000 0.000 0 -FDD var_9 C2B C3B CME HME1 -35.208 20.000 1 -FDD CONST_8 CHB C1B NB C4B 180.000 0.000 0 -FDD var_10 C1B NB FE NA 0.000 20.000 1 -FDD var_11 C4A NA FE NB 0.000 20.000 1 -FDD var_12 C1C NC FE NB 0.000 20.000 1 -FDD var_13 C4D ND FE NA 0.000 20.000 1 -FDD CONST_9 FE ND C1D CHD 0.000 0.000 0 -FDD CONST_10 FE ND C4D C3D 180.000 0.000 0 -FDD var_14 ND C4D CHA C1A 0.000 20.000 1 -FDD CONST_11 ND C4D C3D CAD 180.000 0.000 0 -FDD CONST_12 C4D C3D C2D C1D 0.000 0.000 0 -FDD var_15 C4D C3D CAD CBD -75.868 20.000 2 -FDD var_16 C3D CAD CBD CGD -179.355 20.000 3 -FDD var_17 CAD CBD CGD O2D -71.425 20.000 3 -FDD CONST_13 C1B NB C4B CHC 180.000 0.000 0 -FDD CONST_14 NB C4B C3B C2B 0.000 0.000 0 -FDD var_18 NB C4B CHC C1C 0.000 20.000 1 -FDD var_19 C4B CHC C1C NC 0.000 20.000 1 -FDD CONST_15 CHC C1C C2C C3C 180.000 0.000 0 -FDD var_20 C1C C2C CMC HMC1 -25.554 20.000 1 -FDD CONST_16 C1C C2C C3C CMF 180.000 0.000 0 -FDD var_21 C2C C3C CMF HMF1 8.362 20.000 1 -FDD CONST_17 CHC C1C NC C4C 180.000 0.000 0 -FDD CONST_18 C1C NC C4C CHD 180.000 0.000 0 -FDD CONST_19 NC C4C C3C C2C 0.000 0.000 0 -FDD var_22 NC C4C CHD C1D 0.000 20.000 1 -FDD var_23 C4C CHD C1D C2D 180.000 20.000 1 -FDD CONST_20 CHD C1D C2D CMD 0.000 0.000 0 -FDD var_24 C1D C2D CMD HMD1 -5.204 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -FDD chir_01 NA FE C1A C4A positiv -FDD chir_02 FE NB ND NA cross2 +FDD const_0 CHD C1D ND C4D 180.000 0.0 1 +FDD sp2_sp2_1 C2D C1D CHD C4C 180.000 5.0 2 +FDD sp2_sp2_2 C3C C4C CHD C1D 180.000 5.0 2 +FDD const_1 CMF C3C C4C CHD 0.000 0.0 1 +FDD const_2 CHD C4C NC C1C 180.000 0.0 1 +FDD sp2_sp3_1 C4C C3C CMF HMF1 150.000 20.0 6 +FDD const_3 CMC C2C C3C CMF 0.000 0.0 1 +FDD sp2_sp3_2 C3C C2C CMC HMC1 150.000 20.0 6 +FDD const_4 CHC C1C C2C CMC 0.000 0.0 1 +FDD const_5 CHA C1A NA C4A 180.000 0.0 1 +FDD const_6 CHB C4A NA C1A 180.000 0.0 1 +FDD const_7 CHA C1A C2A CAA 0.000 0.0 1 +FDD sp2_sp3_3 O2D CGD CBD CAD 120.000 20.0 6 +FDD const_8 CHC C1C NC C4C 180.000 0.0 1 +FDD sp2_sp2_3 C2C C1C CHC C4B 180.000 5.0 2 +FDD sp2_sp2_4 C3B C4B CHC C1C 180.000 5.0 2 +FDD const_9 CME C3B C4B CHC 0.000 0.0 1 +FDD const_10 CHC C4B NB C1B 180.000 0.0 1 +FDD sp2_sp3_4 C4B C3B CME HME1 150.000 20.0 6 +FDD const_11 CMB C2B C3B CME 0.000 0.0 1 +FDD sp2_sp3_5 C3B C2B CMB HMB1 150.000 20.0 6 +FDD const_12 CHB C1B C2B CMB 0.000 0.0 1 +FDD const_13 CHB C1B NB C4B 180.000 0.0 1 +FDD sp2_sp2_5 C2B C1B CHB C4A 180.000 5.0 2 +FDD sp2_sp2_6 NA C4A CHB C1B 0.000 5.0 2 +FDD const_14 CMA C3A C4A CHB 0.000 0.0 1 +FDD sp2_sp3_6 C4A C3A CMA HMA1 150.000 20.0 6 +FDD const_15 CAA C2A C3A CMA 0.000 0.0 1 +FDD sp2_sp3_7 C1A C2A CAA CBA -90.000 20.0 6 +FDD sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +FDD sp2_sp3_8 O1A CGA CBA CAA 120.000 20.0 6 +FDD sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +FDD sp2_sp3_9 C2D C3D CAD CBD -90.000 20.0 6 +FDD const_16 CMD C2D C3D CAD 0.000 0.0 1 +FDD const_17 CAD C3D C4D CHA 0.000 0.0 1 +FDD const_18 CHD C1D C2D CMD 0.000 0.0 1 +FDD sp2_sp3_10 C3D C2D CMD HMD1 150.000 20.0 6 +FDD const_19 CHA C4D ND C1D 180.000 0.0 1 +FDD sp2_sp2_7 C3D C4D CHA C1A 180.000 5.0 2 +FDD sp2_sp2_8 NA C1A CHA C4D 0.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -FDD plan-1 CGD 0.020 -FDD plan-1 O2D 0.020 -FDD plan-1 O1D 0.020 -FDD plan-1 CBD 0.020 -FDD plan-2 C3D 0.020 -FDD plan-2 CAD 0.020 -FDD plan-2 C2D 0.020 -FDD plan-2 C4D 0.020 -FDD plan-2 ND 0.020 -FDD plan-2 C1D 0.020 -FDD plan-2 CMD 0.020 -FDD plan-2 CHA 0.020 -FDD plan-2 FE 0.020 -FDD plan-2 CHD 0.020 -FDD plan-2 HHA 0.020 -FDD plan-2 HHD 0.020 -FDD plan-3 CHA 0.020 -FDD plan-3 C4D 0.020 -FDD plan-3 C1A 0.020 -FDD plan-3 HHA 0.020 -FDD plan-4 CHD 0.020 -FDD plan-4 C1D 0.020 -FDD plan-4 C4C 0.020 -FDD plan-4 HHD 0.020 -FDD plan-5 C4C 0.020 -FDD plan-5 CHD 0.020 -FDD plan-5 C3C 0.020 -FDD plan-5 NC 0.020 -FDD plan-5 C2C 0.020 -FDD plan-5 C1C 0.020 -FDD plan-5 CMF 0.020 -FDD plan-5 CMC 0.020 -FDD plan-5 FE 0.020 -FDD plan-5 CHC 0.020 -FDD plan-5 HHD 0.020 -FDD plan-5 HHC 0.020 -FDD plan-6 C1A 0.020 -FDD plan-6 CHA 0.020 -FDD plan-6 NA 0.020 -FDD plan-6 C2A 0.020 -FDD plan-6 C4A 0.020 -FDD plan-6 C3A 0.020 -FDD plan-6 CHB 0.020 -FDD plan-6 CMA 0.020 -FDD plan-6 CAA 0.020 -FDD plan-6 HHA 0.020 -FDD plan-6 HHB 0.020 -FDD plan-7 CHC 0.020 -FDD plan-7 C1C 0.020 -FDD plan-7 C4B 0.020 -FDD plan-7 HHC 0.020 -FDD plan-8 C4B 0.020 -FDD plan-8 CHC 0.020 -FDD plan-8 C3B 0.020 -FDD plan-8 NB 0.020 -FDD plan-8 C2B 0.020 -FDD plan-8 C1B 0.020 -FDD plan-8 CME 0.020 -FDD plan-8 CMB 0.020 -FDD plan-8 FE 0.020 -FDD plan-8 CHB 0.020 -FDD plan-8 HHC 0.020 -FDD plan-8 HHB 0.020 -FDD plan-9 CHB 0.020 -FDD plan-9 C1B 0.020 -FDD plan-9 C4A 0.020 -FDD plan-9 HHB 0.020 -FDD plan-10 CGA 0.020 +FDD plan-11 FE 0.060 +FDD plan-11 ND 0.060 +FDD plan-11 C4D 0.060 +FDD plan-11 C1D 0.060 +FDD plan-12 FE 0.060 +FDD plan-12 NA 0.060 +FDD plan-12 C1A 0.060 +FDD plan-12 C4A 0.060 +FDD plan-13 FE 0.060 +FDD plan-13 NC 0.060 +FDD plan-13 C4C 0.060 +FDD plan-13 C1C 0.060 +FDD plan-14 FE 0.060 +FDD plan-14 NB 0.060 +FDD plan-14 C4B 0.060 +FDD plan-14 C1B 0.060 +FDD plan-1 C1D 0.020 +FDD plan-1 C2D 0.020 +FDD plan-1 C3D 0.020 +FDD plan-1 C4D 0.020 +FDD plan-1 CAD 0.020 +FDD plan-1 CHA 0.020 +FDD plan-1 CHD 0.020 +FDD plan-1 CMD 0.020 +FDD plan-1 ND 0.020 +FDD plan-2 C1C 0.020 +FDD plan-2 C2C 0.020 +FDD plan-2 C3C 0.020 +FDD plan-2 C4C 0.020 +FDD plan-2 CHC 0.020 +FDD plan-2 CHD 0.020 +FDD plan-2 CMC 0.020 +FDD plan-2 CMF 0.020 +FDD plan-2 NC 0.020 +FDD plan-3 C1A 0.020 +FDD plan-3 C2A 0.020 +FDD plan-3 C3A 0.020 +FDD plan-3 C4A 0.020 +FDD plan-3 CAA 0.020 +FDD plan-3 CHA 0.020 +FDD plan-3 CHB 0.020 +FDD plan-3 CMA 0.020 +FDD plan-3 NA 0.020 +FDD plan-4 C1B 0.020 +FDD plan-4 C2B 0.020 +FDD plan-4 C3B 0.020 +FDD plan-4 C4B 0.020 +FDD plan-4 CHB 0.020 +FDD plan-4 CHC 0.020 +FDD plan-4 CMB 0.020 +FDD plan-4 CME 0.020 +FDD plan-4 NB 0.020 +FDD plan-5 CBD 0.020 +FDD plan-5 CGD 0.020 +FDD plan-5 O1D 0.020 +FDD plan-5 O2D 0.020 +FDD plan-6 C1A 0.020 +FDD plan-6 C4D 0.020 +FDD plan-6 CHA 0.020 +FDD plan-6 HHA 0.020 +FDD plan-7 C1D 0.020 +FDD plan-7 C4C 0.020 +FDD plan-7 CHD 0.020 +FDD plan-7 HHD 0.020 +FDD plan-8 C1C 0.020 +FDD plan-8 C4B 0.020 +FDD plan-8 CHC 0.020 +FDD plan-8 HHC 0.020 +FDD plan-9 C1B 0.020 +FDD plan-9 C4A 0.020 +FDD plan-9 CHB 0.020 +FDD plan-9 HHB 0.020 FDD plan-10 CBA 0.020 +FDD plan-10 CGA 0.020 FDD plan-10 O1A 0.020 FDD plan-10 O2A 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FDD ring-1 C3D YES +FDD ring-1 C2D YES +FDD ring-1 C4D YES +FDD ring-1 ND YES +FDD ring-1 C1D YES +FDD ring-2 C4C YES +FDD ring-2 C3C YES +FDD ring-2 C2C YES +FDD ring-2 NC YES +FDD ring-2 C1C YES +FDD ring-3 NA YES +FDD ring-3 C1A YES +FDD ring-3 C4A YES +FDD ring-3 C3A YES +FDD ring-3 C2A YES +FDD ring-4 C4B YES +FDD ring-4 C3B YES +FDD ring-4 C2B YES +FDD ring-4 NB YES +FDD ring-4 C1B YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FDD acedrg 311 'dictionary generator' +FDD 'acedrg_database' 12 'data source' +FDD rdkit 2019.09.1 'Chemoinformatics tool' +FDD servalcat 0.4.93 'optimization tool' +FDD metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/FDE.cif b/f/FDE.cif index f2b777dd7..16c8cd9e0 100644 --- a/f/FDE.cif +++ b/f/FDE.cif @@ -7,83 +7,84 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FDE FDE 'FE(III) DEUTEROPORPHYRIN IX ' NON-POLYMER 65 39 . +FDE FDE "FE(III) DEUTEROPORPHYRIN IX" NON-POLYMER 64 38 . data_comp_FDE loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FDE O2D O OC -0.500 0.000 0.000 0.000 -FDE CGD C C 0.000 -0.438 -1.018 -0.580 -FDE O1D O OC -0.500 -0.725 -1.007 -1.798 -FDE CBD C CH2 0.000 -0.678 -2.278 0.218 -FDE HBD1 H H 0.000 -1.403 -2.871 -0.344 -FDE HBD2 H H 0.000 -1.121 -1.968 1.166 -FDE CAD C CH2 0.000 0.567 -3.116 0.486 -FDE HAD1 H H 0.000 1.280 -2.540 1.080 -FDE HAD2 H H 0.000 1.031 -3.401 -0.461 -FDE C3D C CR5 0.000 0.165 -4.357 1.244 -FDE C2D C CR5 0.000 0.170 -5.730 0.727 -FDE CMD C CH3 0.000 0.589 -6.186 -0.669 -FDE HMD3 H H 0.000 -0.050 -5.750 -1.395 -FDE HMD2 H H 0.000 1.589 -5.885 -0.859 -FDE HMD1 H H 0.000 0.525 -7.242 -0.735 -FDE C4D C CR5 0.000 -0.305 -4.462 2.603 -FDE CHA C C1 0.000 -0.398 -3.403 3.456 -FDE HHA H H 0.000 -0.017 -2.459 3.105 -FDE ND N NR5 0.000 -0.576 -5.780 2.925 -FDE C1D C CR5 0.000 -0.281 -6.538 1.816 -FDE CHD C C1 0.000 -0.372 -7.873 1.744 -FDE HHD H H 0.000 -0.176 -8.328 0.788 -FDE C4C C CR5 0.000 -0.682 -8.688 2.752 -FDE C3C C CR5 0.000 -0.611 -10.104 2.703 -FDE CMF C CH3 0.000 -0.257 -11.011 1.546 -FDE HMF3 H H 0.000 -0.830 -10.742 0.696 -FDE HMF2 H H 0.000 0.773 -10.913 1.320 -FDE HMF1 H H 0.000 -0.467 -12.017 1.807 -FDE C2C C CR15 0.000 -0.953 -10.556 3.863 -FDE H2C H H 0.000 -1.010 -11.604 4.133 -FDE FE FE FE 0.000 -1.240 -6.432 4.708 -FDE NA N NT 0.000 -1.440 -4.546 5.312 -FDE C1A C CR5 0.000 -0.928 -3.426 4.713 -FDE NC N NR5 0.000 -1.057 -8.303 4.022 -FDE C1C C CR5 0.000 -1.251 -9.445 4.754 -FDE CHC C C1 0.000 -1.680 -9.483 6.072 -FDE HHC H H 0.000 -1.692 -10.446 6.552 -FDE C4B C CR5 0.000 -2.095 -8.404 6.827 -FDE C3B C CR5 0.000 -2.704 -8.432 8.137 -FDE CME C CH3 0.000 -3.020 -9.646 9.034 -FDE HME3 H H 0.000 -4.029 -9.944 8.894 -FDE HME2 H H 0.000 -2.381 -10.456 8.783 -FDE HME1 H H 0.000 -2.871 -9.390 10.053 -FDE C2B C CR15 0.000 -2.942 -7.176 8.503 -FDE H2B H H 0.000 -2.990 -6.405 9.261 -FDE NB N NR5 0.000 -1.966 -7.089 6.421 -FDE C1B C CR5 0.000 -3.147 -7.780 6.593 -FDE CHB C C1 0.000 -4.077 -8.055 5.590 -FDE HHB H H 0.000 -4.912 -8.685 5.845 -FDE C4A C CR5 0.000 -4.007 -7.584 4.306 -FDE C3A C CR5 0.000 -5.063 -7.622 3.327 -FDE CMA C CH3 0.000 -6.443 -8.189 3.546 -FDE HMA3 H H 0.000 -6.962 -7.594 4.252 -FDE HMA2 H H 0.000 -6.973 -8.193 2.629 -FDE HMA1 H H 0.000 -6.363 -9.180 3.911 -FDE C2A C CR5 0.000 -4.620 -7.078 2.217 -FDE CAA C CH2 0.000 -5.391 -6.893 0.912 -FDE HAA1 H H 0.000 -5.863 -7.840 0.644 -FDE HAA2 H H 0.000 -4.690 -6.601 0.127 -FDE CBA C CH2 0.000 -6.461 -5.816 1.068 -FDE HBA1 H H 0.000 -5.952 -4.909 1.404 -FDE HBA2 H H 0.000 -7.145 -6.158 1.847 -FDE CGA C C 0.000 -7.234 -5.523 -0.187 -FDE O1A O OC -0.500 -6.792 -5.812 -1.321 -FDE O2A O OC -0.500 -8.376 -5.032 -0.043 +FDE FE FE FE FE 2.00 10.957 20.026 36.530 +FDE CHA CHA C C1 0 11.557 22.939 34.929 +FDE C1A C1A C CR5 0 10.205 22.662 35.159 +FDE C2A C2A C CR5 0 9.121 23.442 34.797 +FDE CAA CAA C CH2 0 9.164 24.769 34.081 +FDE CBA CBA C CH2 0 9.322 25.973 35.006 +FDE CGA CGA C C 0 9.061 27.322 34.341 +FDE O1A O1A O OC -1 10.000 27.857 33.715 +FDE O2A O2A O O 0 7.922 27.821 34.456 +FDE C3A C3A C CR5 0 8.001 22.794 35.223 +FDE CMA CMA C CH3 0 6.593 23.299 35.036 +FDE C4A C4A C CR5 0 8.400 21.629 35.830 +FDE NA NA N NRD5 1 9.765 21.541 35.795 +FDE CHB CHB C C1 0 7.599 20.643 36.416 +FDE C1B C1B C CR5 0 8.009 19.429 37.032 +FDE C2B C2B C CR15 0 7.134 18.510 37.578 +FDE C3B C3B C CR5 0 7.893 17.491 38.065 +FDE CME CME C CH3 0 7.318 16.279 38.747 +FDE C4B C4B C CR5 0 9.217 17.802 37.816 +FDE NB NB N NRD5 -1 9.294 19.008 37.171 +FDE CHC CHC C C1 0 10.334 17.043 38.145 +FDE C1C C1C C CR5 0 11.692 17.379 37.889 +FDE C2C C2C C CR15 0 12.761 16.584 38.245 +FDE C3C C3C C CR5 0 13.882 17.237 37.835 +FDE CMF CMF C CH3 0 15.271 16.695 38.041 +FDE C4C C4C C CR5 0 13.485 18.421 37.236 +FDE NC NC N NRD5 1 12.123 18.515 37.266 +FDE CHD CHD C C1 0 14.311 19.394 36.678 +FDE C1D C1D C CR5 0 13.955 20.596 36.051 +FDE C2D C2D C CR5 0 14.794 21.534 35.498 +FDE CMD CMD C CH3 0 16.300 21.488 35.440 +FDE C3D C3D C CR5 0 14.015 22.542 35.010 +FDE CAD CAD C CH2 0 14.498 23.789 34.312 +FDE CBD CBD C CH2 0 14.568 23.664 32.793 +FDE CGD CGD C C 0 14.781 24.984 32.057 +FDE O1D O1D O OC -1 15.947 25.290 31.727 +FDE O2D O2D O O 0 13.780 25.693 31.823 +FDE C4D C4D C CR5 0 12.699 22.201 35.263 +FDE ND ND N NRD5 -1 12.658 21.003 35.907 +FDE HHA HHA H H 0 11.725 23.751 34.475 +FDE HAA1 HAA1 H H 0 8.349 24.887 33.547 +FDE HAA2 HAA2 H H 0 9.909 24.768 33.441 +FDE HBA1 HBA1 H H 0 10.237 25.975 35.370 +FDE HBA2 HBA2 H H 0 8.702 25.873 35.765 +FDE HMA1 HMA1 H H 0 5.951 22.624 35.306 +FDE HMA2 HMA2 H H 0 6.444 23.513 34.100 +FDE HMA3 HMA3 H H 0 6.461 24.098 35.572 +FDE HHB HHB H H 0 6.661 20.773 36.422 +FDE H2B H2B H H 0 6.184 18.562 37.611 +FDE HME1 HME1 H H 0 7.808 15.487 38.472 +FDE HME2 HME2 H H 0 6.384 16.181 38.502 +FDE HME3 HME3 H H 0 7.390 16.385 39.710 +FDE HHC HHC H H 0 10.201 16.214 38.584 +FDE H2C H2C H H 0 12.736 15.742 38.689 +FDE HMF1 HMF1 H H 0 15.813 16.882 37.257 +FDE HMF2 HMF2 H H 0 15.228 15.735 38.181 +FDE HMF3 HMF3 H H 0 15.672 17.117 38.818 +FDE HHD HHD H H 0 15.238 19.214 36.744 +FDE HMD1 HMD1 H H 0 16.612 21.845 34.593 +FDE HMD2 HMD2 H H 0 16.612 20.574 35.522 +FDE HMD3 HMD3 H H 0 16.669 22.018 36.165 +FDE HAD1 HAD1 H H 0 15.387 24.035 34.648 +FDE HAD2 HAD2 H H 0 13.906 24.540 34.538 +FDE HBD1 HBD1 H H 0 13.732 23.257 32.470 +FDE HBD2 HBD2 H H 0 15.304 23.053 32.559 loop_ _chem_comp_tree.comp_id @@ -91,161 +92,231 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -FDE O2D n/a CGD START -FDE CGD O2D CBD . -FDE O1D CGD . . -FDE CBD CGD CAD . -FDE HBD1 CBD . . -FDE HBD2 CBD . . -FDE CAD CBD C3D . -FDE HAD1 CAD . . -FDE HAD2 CAD . . -FDE C3D CAD C4D . -FDE C2D C3D CMD . -FDE CMD C2D HMD1 . -FDE HMD3 CMD . . -FDE HMD2 CMD . . -FDE HMD1 CMD . . -FDE C4D C3D ND . -FDE CHA C4D HHA . -FDE HHA CHA . . -FDE ND C4D FE . -FDE C1D ND CHD . -FDE CHD C1D C4C . -FDE HHD CHD . . -FDE C4C CHD C3C . -FDE C3C C4C C2C . -FDE CMF C3C HMF1 . -FDE HMF3 CMF . . -FDE HMF2 CMF . . -FDE HMF1 CMF . . -FDE C2C C3C H2C . -FDE H2C C2C . . -FDE FE ND NB . -FDE NA FE C1A . -FDE C1A NA . . -FDE NC FE C1C . -FDE C1C NC CHC . -FDE CHC C1C C4B . -FDE HHC CHC . . -FDE C4B CHC C3B . -FDE C3B C4B C2B . -FDE CME C3B HME1 . -FDE HME3 CME . . -FDE HME2 CME . . -FDE HME1 CME . . -FDE C2B C3B H2B . -FDE H2B C2B . . -FDE NB FE C1B . -FDE C1B NB CHB . -FDE CHB C1B C4A . -FDE HHB CHB . . -FDE C4A CHB C3A . -FDE C3A C4A C2A . -FDE CMA C3A HMA1 . -FDE HMA3 CMA . . -FDE HMA2 CMA . . -FDE HMA1 CMA . . -FDE C2A C3A CAA . -FDE CAA C2A CBA . -FDE HAA1 CAA . . -FDE HAA2 CAA . . -FDE CBA CAA CGA . -FDE HBA1 CBA . . -FDE HBA2 CBA . . -FDE CGA CBA O2A . -FDE O1A CGA . . -FDE O2A CGA . END -FDE CHA C1A . ADD -FDE C1A C2A . ADD -FDE C4A NA . ADD -FDE C1B C2B . ADD -FDE C4B NB . ADD -FDE C1C C2C . ADD -FDE C4C NC . ADD -FDE C1D C2D . ADD +FDE O2D n/a CGD START +FDE CGD O2D CBD . +FDE O1D CGD . . +FDE CBD CGD CAD . +FDE HBD1 CBD . . +FDE HBD2 CBD . . +FDE CAD CBD C3D . +FDE HAD1 CAD . . +FDE HAD2 CAD . . +FDE C3D CAD C4D . +FDE C2D C3D CMD . +FDE CMD C2D HMD1 . +FDE HMD3 CMD . . +FDE HMD2 CMD . . +FDE HMD1 CMD . . +FDE C4D C3D ND . +FDE CHA C4D HHA . +FDE HHA CHA . . +FDE ND C4D FE . +FDE C1D ND CHD . +FDE CHD C1D C4C . +FDE HHD CHD . . +FDE C4C CHD C3C . +FDE C3C C4C C2C . +FDE CMF C3C HMF1 . +FDE HMF3 CMF . . +FDE HMF2 CMF . . +FDE HMF1 CMF . . +FDE C2C C3C H2C . +FDE H2C C2C . . +FDE FE ND NB . +FDE NA FE C1A . +FDE C1A NA . . +FDE NC FE C1C . +FDE C1C NC CHC . +FDE CHC C1C C4B . +FDE HHC CHC . . +FDE C4B CHC C3B . +FDE C3B C4B C2B . +FDE CME C3B HME1 . +FDE HME3 CME . . +FDE HME2 CME . . +FDE HME1 CME . . +FDE C2B C3B H2B . +FDE H2B C2B . . +FDE NB FE C1B . +FDE C1B NB CHB . +FDE CHB C1B C4A . +FDE HHB CHB . . +FDE C4A CHB C3A . +FDE C3A C4A C2A . +FDE CMA C3A HMA1 . +FDE HMA3 CMA . . +FDE HMA2 CMA . . +FDE HMA1 CMA . . +FDE C2A C3A CAA . +FDE CAA C2A CBA . +FDE HAA1 CAA . . +FDE HAA2 CAA . . +FDE CBA CAA CGA . +FDE HBA1 CBA . . +FDE HBA2 CBA . . +FDE CGA CBA O2A . +FDE O1A CGA . . +FDE O2A CGA . END +FDE CHA C1A . ADD +FDE C1A C2A . ADD +FDE C4A NA . ADD +FDE C1B C2B . ADD +FDE C4B NB . ADD +FDE C1C C2C . ADD +FDE C4C NC . ADD +FDE C1D C2D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FDE CHA C(C[5a]C[5a]N[5a])2(H) +FDE C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FDE C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +FDE CAA C(C[5a]C[5a]2)(CCHH)(H)2 +FDE CBA C(CC[5a]HH)(COO)(H)2 +FDE CGA C(CCHH)(O)2 +FDE O1A O(CCO) +FDE O2A O(CCO) +FDE C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +FDE CMA C(C[5a]C[5a]2)(H)3 +FDE C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FDE NA N[5a](C[5a]C[5a]C)2{2|C<4>} +FDE CHB C(C[5a]C[5a]N[5a])2(H) +FDE C1B C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FDE C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>} +FDE C3B C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|C<3>} +FDE CME C(C[5a]C[5a]2)(H)3 +FDE C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +FDE NB N[5a](C[5a]C[5a]C)2{1|C<4>,1|H<1>} +FDE CHC C(C[5a]C[5a]N[5a])2(H) +FDE C1C C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FDE C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>} +FDE C3C C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|C<3>} +FDE CMF C(C[5a]C[5a]2)(H)3 +FDE C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +FDE NC N[5a](C[5a]C[5a]C)2{1|C<4>,1|H<1>} +FDE CHD C(C[5a]C[5a]N[5a])2(H) +FDE C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FDE C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +FDE CMD C(C[5a]C[5a]2)(H)3 +FDE C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +FDE CAD C(C[5a]C[5a]2)(CCHH)(H)2 +FDE CBD C(CC[5a]HH)(COO)(H)2 +FDE CGD C(CCHH)(O)2 +FDE O1D O(CCO) +FDE O2D O(CCO) +FDE C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FDE ND N[5a](C[5a]C[5a]C)2{2|C<4>} +FDE HHA H(CC[5a]2) +FDE HAA1 H(CC[5a]CH) +FDE HAA2 H(CC[5a]CH) +FDE HBA1 H(CCCH) +FDE HBA2 H(CCCH) +FDE HMA1 H(CC[5a]HH) +FDE HMA2 H(CC[5a]HH) +FDE HMA3 H(CC[5a]HH) +FDE HHB H(CC[5a]2) +FDE H2B H(C[5a]C[5a]2) +FDE HME1 H(CC[5a]HH) +FDE HME2 H(CC[5a]HH) +FDE HME3 H(CC[5a]HH) +FDE HHC H(CC[5a]2) +FDE H2C H(C[5a]C[5a]2) +FDE HMF1 H(CC[5a]HH) +FDE HMF2 H(CC[5a]HH) +FDE HMF3 H(CC[5a]HH) +FDE HHD H(CC[5a]2) +FDE HMD1 H(CC[5a]HH) +FDE HMD2 H(CC[5a]HH) +FDE HMD3 H(CC[5a]HH) +FDE HAD1 H(CC[5a]CH) +FDE HAD2 H(CC[5a]CH) +FDE HBD1 H(CCCH) +FDE HBD2 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FDE CHA C1A single 1.483 0.020 1.483 0.020 -FDE CHA C4D double 1.483 0.020 1.483 0.020 -FDE HHA CHA single 1.082 0.013 0.975 0.010 -FDE C1A C2A single 1.490 0.020 1.490 0.020 -FDE C1A NA double 1.455 0.020 1.455 0.020 -FDE CAA C2A single 1.510 0.020 1.510 0.020 -FDE C2A C3A double 1.490 0.020 1.490 0.020 -FDE CBA CAA single 1.524 0.020 1.524 0.020 -FDE HAA1 CAA single 1.089 0.010 0.989 0.005 -FDE HAA2 CAA single 1.089 0.010 0.989 0.005 -FDE CGA CBA single 1.510 0.020 1.510 0.020 -FDE HBA1 CBA single 1.089 0.010 0.989 0.005 -FDE HBA2 CBA single 1.089 0.010 0.989 0.005 -FDE O1A CGA deloc 1.250 0.020 1.250 0.020 -FDE O2A CGA deloc 1.250 0.020 1.250 0.020 -FDE CMA C3A single 1.506 0.020 1.506 0.020 -FDE C3A C4A single 1.490 0.020 1.490 0.020 -FDE HMA1 CMA single 1.089 0.010 0.989 0.005 -FDE HMA2 CMA single 1.089 0.010 0.989 0.005 -FDE HMA3 CMA single 1.089 0.010 0.989 0.005 -FDE C4A NA single 1.455 0.020 1.455 0.020 -FDE C4A CHB double 1.483 0.020 1.483 0.020 -FDE NA FE single 1.945 0.020 1.945 0.020 -FDE CHB C1B single 1.483 0.020 1.483 0.020 -FDE HHB CHB single 1.082 0.013 0.975 0.010 -FDE C1B C2B double 1.387 0.020 1.387 0.020 -FDE C1B NB single 1.337 0.020 1.337 0.020 -FDE C2B C3B single 1.387 0.020 1.387 0.020 -FDE H2B C2B single 1.082 0.013 0.975 0.010 -FDE CME C3B single 1.506 0.020 1.506 0.020 -FDE C3B C4B double 1.490 0.020 1.490 0.020 -FDE HME1 CME single 1.089 0.010 0.989 0.005 -FDE HME2 CME single 1.089 0.010 0.989 0.005 -FDE HME3 CME single 1.089 0.010 0.989 0.005 -FDE C4B NB single 1.337 0.020 1.337 0.020 -FDE C4B CHC single 1.483 0.020 1.483 0.020 -FDE NB FE single 2.090 0.020 2.090 0.020 -FDE CHC C1C double 1.483 0.020 1.483 0.020 -FDE HHC CHC single 1.082 0.013 0.975 0.010 -FDE C1C C2C single 1.387 0.020 1.387 0.020 -FDE C1C NC single 1.337 0.020 1.337 0.020 -FDE C2C C3C double 1.387 0.020 1.387 0.020 -FDE H2C C2C single 1.082 0.013 0.975 0.010 -FDE CMF C3C single 1.506 0.020 1.506 0.020 -FDE C3C C4C single 1.490 0.020 1.490 0.020 -FDE HMF1 CMF single 1.089 0.010 0.989 0.005 -FDE HMF2 CMF single 1.089 0.010 0.989 0.005 -FDE HMF3 CMF single 1.089 0.010 0.989 0.005 -FDE C4C NC double 1.337 0.020 1.337 0.020 -FDE C4C CHD single 1.483 0.020 1.483 0.020 -FDE NC FE single 2.090 0.020 2.090 0.020 -FDE CHD C1D double 1.483 0.020 1.483 0.020 -FDE HHD CHD single 1.082 0.013 0.975 0.010 -FDE C1D C2D single 1.490 0.020 1.490 0.020 -FDE C1D ND single 1.337 0.020 1.337 0.020 -FDE CMD C2D single 1.506 0.020 1.506 0.020 -FDE C2D C3D double 1.490 0.020 1.490 0.020 -FDE HMD1 CMD single 1.089 0.010 0.989 0.005 -FDE HMD2 CMD single 1.089 0.010 0.989 0.005 -FDE HMD3 CMD single 1.089 0.010 0.989 0.005 -FDE C3D CAD single 1.510 0.020 1.510 0.020 -FDE C4D C3D single 1.490 0.020 1.490 0.020 -FDE CAD CBD single 1.524 0.020 1.524 0.020 -FDE HAD1 CAD single 1.089 0.010 0.989 0.005 -FDE HAD2 CAD single 1.089 0.010 0.989 0.005 -FDE CBD CGD single 1.510 0.020 1.510 0.020 -FDE HBD1 CBD single 1.089 0.010 0.989 0.005 -FDE HBD2 CBD single 1.089 0.010 0.989 0.005 -FDE O1D CGD deloc 1.250 0.020 1.250 0.020 -FDE CGD O2D deloc 1.250 0.020 1.250 0.020 -FDE ND C4D single 1.337 0.020 1.337 0.020 -FDE FE ND single 2.090 0.020 2.090 0.020 +FDE NA FE SINGLE n 1.97 0.04 1.97 0.04 +FDE NB FE SINGLE n 1.97 0.04 1.97 0.04 +FDE NC FE SINGLE n 1.97 0.04 1.97 0.04 +FDE ND FE SINGLE n 1.97 0.04 1.97 0.04 +FDE CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +FDE CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +FDE C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +FDE C1A NA SINGLE y 1.350 0.0200 1.350 0.0200 +FDE C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +FDE C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +FDE CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +FDE CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +FDE CGA O1A SINGLE n 1.249 0.0161 1.249 0.0161 +FDE CGA O2A DOUBLE n 1.249 0.0161 1.249 0.0161 +FDE C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +FDE C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +FDE C4A NA DOUBLE y 1.350 0.0200 1.350 0.0200 +FDE C4A CHB SINGLE n 1.393 0.0200 1.393 0.0200 +FDE CHB C1B DOUBLE n 1.434 0.0200 1.434 0.0200 +FDE C1B C2B SINGLE y 1.389 0.0200 1.389 0.0200 +FDE C1B NB SINGLE y 1.353 0.0200 1.353 0.0200 +FDE C2B C3B DOUBLE y 1.366 0.0100 1.366 0.0100 +FDE C3B CME SINGLE n 1.503 0.0100 1.503 0.0100 +FDE C3B C4B SINGLE y 1.374 0.0200 1.374 0.0200 +FDE C4B NB SINGLE y 1.350 0.0200 1.350 0.0200 +FDE C4B CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +FDE CHC C1C SINGLE n 1.434 0.0200 1.434 0.0200 +FDE C1C C2C SINGLE y 1.389 0.0200 1.389 0.0200 +FDE C1C NC DOUBLE y 1.353 0.0200 1.353 0.0200 +FDE C2C C3C DOUBLE y 1.366 0.0100 1.366 0.0100 +FDE C3C CMF SINGLE n 1.503 0.0100 1.503 0.0100 +FDE C3C C4C SINGLE y 1.374 0.0200 1.374 0.0200 +FDE C4C NC SINGLE y 1.350 0.0200 1.350 0.0200 +FDE C4C CHD DOUBLE n 1.393 0.0200 1.393 0.0200 +FDE CHD C1D SINGLE n 1.393 0.0200 1.393 0.0200 +FDE C1D C2D DOUBLE y 1.361 0.0165 1.361 0.0165 +FDE C1D ND SINGLE y 1.350 0.0200 1.350 0.0200 +FDE C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +FDE C2D C3D SINGLE y 1.361 0.0149 1.361 0.0149 +FDE C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +FDE C3D C4D DOUBLE y 1.374 0.0147 1.374 0.0147 +FDE CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +FDE CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +FDE CGD O1D SINGLE n 1.249 0.0161 1.249 0.0161 +FDE CGD O2D DOUBLE n 1.249 0.0161 1.249 0.0161 +FDE C4D ND SINGLE y 1.350 0.0200 1.350 0.0200 +FDE CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +FDE CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +FDE CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +FDE CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +FDE CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +FDE CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +FDE CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +FDE CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +FDE CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +FDE C2B H2B SINGLE n 1.085 0.0150 0.952 0.0200 +FDE CME HME1 SINGLE n 1.092 0.0100 0.971 0.0135 +FDE CME HME2 SINGLE n 1.092 0.0100 0.971 0.0135 +FDE CME HME3 SINGLE n 1.092 0.0100 0.971 0.0135 +FDE CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +FDE C2C H2C SINGLE n 1.085 0.0150 0.952 0.0200 +FDE CMF HMF1 SINGLE n 1.092 0.0100 0.971 0.0135 +FDE CMF HMF2 SINGLE n 1.092 0.0100 0.971 0.0135 +FDE CMF HMF3 SINGLE n 1.092 0.0100 0.971 0.0135 +FDE CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +FDE CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +FDE CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +FDE CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +FDE CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +FDE CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +FDE CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +FDE CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -254,138 +325,138 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FDE O2D CGD O1D 123.000 3.000 -FDE O2D CGD CBD 118.500 3.000 -FDE O1D CGD CBD 118.500 3.000 -FDE CGD CBD HBD1 109.470 3.000 -FDE CGD CBD HBD2 109.470 3.000 -FDE CGD CBD CAD 109.470 3.000 -FDE HBD1 CBD HBD2 107.900 3.000 -FDE HBD1 CBD CAD 109.470 3.000 -FDE HBD2 CBD CAD 109.470 3.000 -FDE CBD CAD HAD1 109.470 3.000 -FDE CBD CAD HAD2 109.470 3.000 -FDE CBD CAD C3D 109.470 3.000 -FDE HAD1 CAD HAD2 107.900 3.000 -FDE HAD1 CAD C3D 109.470 3.000 -FDE HAD2 CAD C3D 109.470 3.000 -FDE CAD C3D C2D 126.000 3.000 -FDE CAD C3D C4D 126.000 3.000 -FDE C2D C3D C4D 108.000 3.000 -FDE C3D C2D CMD 126.000 3.000 -FDE C3D C2D C1D 108.000 3.000 -FDE CMD C2D C1D 126.000 3.000 -FDE C2D CMD HMD3 109.470 3.000 -FDE C2D CMD HMD2 109.470 3.000 -FDE C2D CMD HMD1 109.470 3.000 -FDE HMD3 CMD HMD2 109.470 3.000 -FDE HMD3 CMD HMD1 109.470 3.000 -FDE HMD2 CMD HMD1 109.470 3.000 -FDE C3D C4D CHA 117.000 3.000 -FDE C3D C4D ND 108.000 3.000 -FDE CHA C4D ND 108.000 3.000 -FDE C4D CHA HHA 120.000 3.000 -FDE C4D CHA C1A 120.000 3.000 -FDE HHA CHA C1A 120.000 3.000 -FDE C4D ND C1D 108.000 3.000 -FDE C4D ND FE 126.000 3.000 -FDE C1D ND FE 126.000 3.000 -FDE ND C1D CHD 108.000 3.000 -FDE ND C1D C2D 108.000 3.000 -FDE CHD C1D C2D 117.000 3.000 -FDE C1D CHD HHD 120.000 3.000 -FDE C1D CHD C4C 120.000 3.000 -FDE HHD CHD C4C 120.000 3.000 -FDE CHD C4C C3C 117.000 3.000 -FDE CHD C4C NC 108.000 3.000 -FDE C3C C4C NC 108.000 3.000 -FDE C4C C3C CMF 126.000 3.000 -FDE C4C C3C C2C 108.000 3.000 -FDE CMF C3C C2C 108.000 3.000 -FDE C3C CMF HMF3 109.470 3.000 -FDE C3C CMF HMF2 109.470 3.000 -FDE C3C CMF HMF1 109.470 3.000 -FDE HMF3 CMF HMF2 109.470 3.000 -FDE HMF3 CMF HMF1 109.470 3.000 -FDE HMF2 CMF HMF1 109.470 3.000 -FDE C3C C2C H2C 126.000 3.000 -FDE C3C C2C C1C 108.000 3.000 -FDE H2C C2C C1C 126.000 3.000 -FDE ND FE NA 90.000 3.000 -FDE ND FE NC 90.000 3.000 -FDE ND FE NB 180.000 3.000 -FDE NA FE NC 180.000 3.000 -FDE NA FE NB 90.000 3.000 -FDE NC FE NB 90.000 3.000 -FDE FE NA C1A 109.500 3.000 -FDE FE NA C4A 109.500 3.000 -FDE C1A NA C4A 109.500 3.000 -FDE NA C1A CHA 108.000 3.000 -FDE NA C1A C2A 108.000 3.000 -FDE CHA C1A C2A 117.000 3.000 -FDE FE NC C1C 126.000 3.000 -FDE FE NC C4C 126.000 3.000 -FDE C1C NC C4C 108.000 3.000 -FDE NC C1C CHC 108.000 3.000 -FDE NC C1C C2C 108.000 3.000 -FDE CHC C1C C2C 108.000 3.000 -FDE C1C CHC HHC 120.000 3.000 -FDE C1C CHC C4B 120.000 3.000 -FDE HHC CHC C4B 120.000 3.000 -FDE CHC C4B C3B 117.000 3.000 -FDE CHC C4B NB 108.000 3.000 -FDE C3B C4B NB 108.000 3.000 -FDE C4B C3B CME 126.000 3.000 -FDE C4B C3B C2B 108.000 3.000 -FDE CME C3B C2B 108.000 3.000 -FDE C3B CME HME3 109.470 3.000 -FDE C3B CME HME2 109.470 3.000 -FDE C3B CME HME1 109.470 3.000 -FDE HME3 CME HME2 109.470 3.000 -FDE HME3 CME HME1 109.470 3.000 -FDE HME2 CME HME1 109.470 3.000 -FDE C3B C2B H2B 126.000 3.000 -FDE C3B C2B C1B 108.000 3.000 -FDE H2B C2B C1B 126.000 3.000 -FDE FE NB C1B 126.000 3.000 -FDE FE NB C4B 126.000 3.000 -FDE C1B NB C4B 108.000 3.000 -FDE NB C1B CHB 108.000 3.000 -FDE NB C1B C2B 108.000 3.000 -FDE CHB C1B C2B 108.000 3.000 -FDE C1B CHB HHB 120.000 3.000 -FDE C1B CHB C4A 120.000 3.000 -FDE HHB CHB C4A 120.000 3.000 -FDE CHB C4A C3A 117.000 3.000 -FDE CHB C4A NA 108.000 3.000 -FDE C3A C4A NA 108.000 3.000 -FDE C4A C3A CMA 126.000 3.000 -FDE C4A C3A C2A 108.000 3.000 -FDE CMA C3A C2A 126.000 3.000 -FDE C3A CMA HMA3 109.470 3.000 -FDE C3A CMA HMA2 109.470 3.000 -FDE C3A CMA HMA1 109.470 3.000 -FDE HMA3 CMA HMA2 109.470 3.000 -FDE HMA3 CMA HMA1 109.470 3.000 -FDE HMA2 CMA HMA1 109.470 3.000 -FDE C3A C2A CAA 126.000 3.000 -FDE C3A C2A C1A 108.000 3.000 -FDE CAA C2A C1A 126.000 3.000 -FDE C2A CAA HAA1 109.470 3.000 -FDE C2A CAA HAA2 109.470 3.000 -FDE C2A CAA CBA 109.470 3.000 -FDE HAA1 CAA HAA2 107.900 3.000 -FDE HAA1 CAA CBA 109.470 3.000 -FDE HAA2 CAA CBA 109.470 3.000 -FDE CAA CBA HBA1 109.470 3.000 -FDE CAA CBA HBA2 109.470 3.000 -FDE CAA CBA CGA 109.470 3.000 -FDE HBA1 CBA HBA2 107.900 3.000 -FDE HBA1 CBA CGA 109.470 3.000 -FDE HBA2 CBA CGA 109.470 3.000 -FDE CBA CGA O1A 118.500 3.000 -FDE CBA CGA O2A 118.500 3.000 -FDE O1A CGA O2A 123.000 3.000 +FDE FE NA C1A 127.3755 5.0 +FDE FE NA C4A 127.3755 5.0 +FDE FE NB C1B 127.1845 5.0 +FDE FE NB C4B 127.1845 5.0 +FDE FE NC C1C 127.1845 5.0 +FDE FE NC C4C 127.1845 5.0 +FDE FE ND C1D 127.3755 5.0 +FDE FE ND C4D 127.3755 5.0 +FDE C1A CHA C4D 124.237 3.00 +FDE C1A CHA HHA 117.882 3.00 +FDE C4D CHA HHA 117.882 3.00 +FDE CHA C1A C2A 128.506 3.00 +FDE CHA C1A NA 122.751 3.00 +FDE C2A C1A NA 108.743 1.50 +FDE C1A C2A CAA 125.377 3.00 +FDE C1A C2A C3A 108.632 3.00 +FDE CAA C2A C3A 125.990 1.50 +FDE C2A CAA CBA 113.932 3.00 +FDE C2A CAA HAA1 109.001 1.50 +FDE C2A CAA HAA2 109.001 1.50 +FDE CBA CAA HAA1 108.631 1.50 +FDE CBA CAA HAA2 108.631 1.50 +FDE HAA1 CAA HAA2 107.419 2.31 +FDE CAA CBA CGA 114.716 3.00 +FDE CAA CBA HBA1 108.790 1.50 +FDE CAA CBA HBA2 108.790 1.50 +FDE CGA CBA HBA1 108.586 1.50 +FDE CGA CBA HBA2 108.586 1.50 +FDE HBA1 CBA HBA2 107.505 1.50 +FDE CBA CGA O1A 117.968 3.00 +FDE CBA CGA O2A 117.968 3.00 +FDE O1A CGA O2A 124.063 1.82 +FDE C2A C3A CMA 124.744 3.00 +FDE C2A C3A C4A 108.632 3.00 +FDE CMA C3A C4A 126.624 1.50 +FDE C3A CMA HMA1 109.572 1.50 +FDE C3A CMA HMA2 109.572 1.50 +FDE C3A CMA HMA3 109.572 1.50 +FDE HMA1 CMA HMA2 109.322 1.87 +FDE HMA1 CMA HMA3 109.322 1.87 +FDE HMA2 CMA HMA3 109.322 1.87 +FDE C3A C4A NA 108.743 1.50 +FDE C3A C4A CHB 128.506 3.00 +FDE NA C4A CHB 122.751 3.00 +FDE C1A NA C4A 105.249 3.00 +FDE C4A CHB C1B 124.237 3.00 +FDE C4A CHB HHB 117.882 3.00 +FDE C1B CHB HHB 117.882 3.00 +FDE CHB C1B C2B 128.453 3.00 +FDE CHB C1B NB 122.264 3.00 +FDE C2B C1B NB 109.282 2.03 +FDE C1B C2B C3B 107.359 3.00 +FDE C1B C2B H2B 127.148 1.50 +FDE C3B C2B H2B 125.493 1.50 +FDE C2B C3B CME 123.836 3.00 +FDE C2B C3B C4B 108.602 3.00 +FDE CME C3B C4B 127.562 1.50 +FDE C3B CME HME1 109.464 1.50 +FDE C3B CME HME2 109.464 1.50 +FDE C3B CME HME3 109.464 1.50 +FDE HME1 CME HME2 109.322 1.87 +FDE HME1 CME HME3 109.322 1.87 +FDE HME2 CME HME3 109.322 1.87 +FDE C3B C4B NB 109.126 1.50 +FDE C3B C4B CHC 128.314 3.00 +FDE NB C4B CHC 122.560 3.00 +FDE C1B NB C4B 105.631 3.00 +FDE C4B CHC C1C 124.237 3.00 +FDE C4B CHC HHC 117.882 3.00 +FDE C1C CHC HHC 117.882 3.00 +FDE CHC C1C C2C 128.453 3.00 +FDE CHC C1C NC 122.264 3.00 +FDE C2C C1C NC 109.282 2.03 +FDE C1C C2C C3C 107.359 3.00 +FDE C1C C2C H2C 127.148 1.50 +FDE C3C C2C H2C 125.493 1.50 +FDE C2C C3C CMF 123.836 3.00 +FDE C2C C3C C4C 108.602 3.00 +FDE CMF C3C C4C 127.562 1.50 +FDE C3C CMF HMF1 109.464 1.50 +FDE C3C CMF HMF2 109.464 1.50 +FDE C3C CMF HMF3 109.464 1.50 +FDE HMF1 CMF HMF2 109.322 1.87 +FDE HMF1 CMF HMF3 109.322 1.87 +FDE HMF2 CMF HMF3 109.322 1.87 +FDE C3C C4C NC 109.126 1.50 +FDE C3C C4C CHD 128.314 3.00 +FDE NC C4C CHD 122.560 3.00 +FDE C1C NC C4C 105.631 3.00 +FDE C4C CHD C1D 124.237 3.00 +FDE C4C CHD HHD 117.882 3.00 +FDE C1D CHD HHD 117.882 3.00 +FDE CHD C1D C2D 128.506 3.00 +FDE CHD C1D ND 122.751 3.00 +FDE C2D C1D ND 108.743 1.50 +FDE C1D C2D CMD 126.624 1.50 +FDE C1D C2D C3D 108.632 3.00 +FDE CMD C2D C3D 124.744 3.00 +FDE C2D CMD HMD1 109.572 1.50 +FDE C2D CMD HMD2 109.572 1.50 +FDE C2D CMD HMD3 109.572 1.50 +FDE HMD1 CMD HMD2 109.322 1.87 +FDE HMD1 CMD HMD3 109.322 1.87 +FDE HMD2 CMD HMD3 109.322 1.87 +FDE C2D C3D CAD 125.990 1.50 +FDE C2D C3D C4D 108.632 3.00 +FDE CAD C3D C4D 125.377 3.00 +FDE C3D CAD CBD 113.932 3.00 +FDE C3D CAD HAD1 109.001 1.50 +FDE C3D CAD HAD2 109.001 1.50 +FDE CBD CAD HAD1 108.631 1.50 +FDE CBD CAD HAD2 108.631 1.50 +FDE HAD1 CAD HAD2 107.419 2.31 +FDE CAD CBD CGD 114.716 3.00 +FDE CAD CBD HBD1 108.790 1.50 +FDE CAD CBD HBD2 108.790 1.50 +FDE CGD CBD HBD1 108.586 1.50 +FDE CGD CBD HBD2 108.586 1.50 +FDE HBD1 CBD HBD2 107.505 1.50 +FDE CBD CGD O1D 117.968 3.00 +FDE CBD CGD O2D 117.968 3.00 +FDE O1D CGD O2D 124.063 1.82 +FDE CHA C4D C3D 128.506 3.00 +FDE CHA C4D ND 122.751 3.00 +FDE C3D C4D ND 108.743 1.50 +FDE C1D ND C4D 105.249 3.00 +FDE NB FE NC 90.11 6.08 +FDE NB FE ND 180.0 9.38 +FDE NB FE NA 90.11 6.08 +FDE NC FE ND 90.11 6.08 +FDE NC FE NA 180.0 9.38 +FDE ND FE NA 90.11 6.08 loop_ _chem_comp_tor.comp_id @@ -397,133 +468,160 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FDE var_1 O2D CGD CBD CAD -80.760 20.000 3 -FDE var_2 CGD CBD CAD C3D -178.038 20.000 3 -FDE var_3 CBD CAD C3D C4D -69.434 20.000 2 -FDE CONST_1 CAD C3D C2D CMD 0.000 0.000 0 -FDE var_4 C3D C2D CMD HMD1 177.590 20.000 1 -FDE CONST_2 CAD C3D C4D ND 180.000 0.000 0 -FDE var_5 C3D C4D CHA C1A 180.000 20.000 1 -FDE var_6 C4D CHA C1A NA 0.000 20.000 1 -FDE CONST_3 C3D C4D ND FE 180.000 0.000 0 -FDE CONST_4 C4D ND C1D CHD 180.000 0.000 0 -FDE CONST_5 ND C1D C2D C3D 0.000 0.000 0 -FDE var_7 ND C1D CHD C4C 0.000 20.000 1 -FDE var_8 C1D CHD C4C C3C 180.000 20.000 1 -FDE CONST_6 CHD C4C NC FE 0.000 0.000 0 -FDE CONST_7 CHD C4C C3C C2C 180.000 0.000 0 -FDE var_9 C4C C3C CMF HMF1 -170.057 20.000 1 -FDE CONST_8 C4C C3C C2C C1C 0.000 0.000 0 -FDE var_10 C4D ND FE NA 0.000 20.000 1 -FDE var_11 C1A NA FE ND 0.000 20.000 1 -FDE var_12 FE NA C1A CHA 0.000 20.000 1 -FDE CONST_9 NA C1A C2A C3A 0.000 0.000 0 -FDE var_13 C4C NC FE ND 0.000 20.000 1 -FDE CONST_10 FE NC C1C CHC 0.000 0.000 0 -FDE CONST_11 NC C1C C2C C3C 0.000 0.000 0 -FDE var_14 NC C1C CHC C4B 0.000 20.000 1 -FDE var_15 C1C CHC C4B C3B 180.000 20.000 1 -FDE CONST_12 CHC C4B NB FE 0.000 0.000 0 -FDE CONST_13 CHC C4B C3B C2B 180.000 0.000 0 -FDE var_16 C4B C3B CME HME1 144.265 20.000 1 -FDE CONST_14 C4B C3B C2B C1B 0.000 0.000 0 -FDE var_17 C1B NB FE NA 0.000 20.000 1 -FDE CONST_15 FE NB C1B CHB 0.000 0.000 0 -FDE CONST_16 NB C1B C2B C3B 0.000 0.000 0 -FDE var_18 NB C1B CHB C4A 0.000 20.000 1 -FDE var_19 C1B CHB C4A C3A 180.000 20.000 1 -FDE var_20 CHB C4A NA FE 0.000 20.000 1 -FDE CONST_17 CHB C4A C3A C2A 180.000 0.000 0 -FDE var_21 C4A C3A CMA HMA1 -53.236 20.000 1 -FDE CONST_18 C4A C3A C2A CAA 180.000 0.000 0 -FDE var_22 C3A C2A CAA CBA 71.058 20.000 2 -FDE var_23 C2A CAA CBA CGA 177.546 20.000 3 -FDE var_24 CAA CBA CGA O2A 155.906 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -FDE chir_01 NA C1A C4A FE positiv -FDE chir_02 FE ND NB NA cross2 +FDE sp2_sp2_1 C2A C1A CHA C4D 180.000 5.0 2 +FDE sp2_sp2_2 C3D C4D CHA C1A 180.000 5.0 2 +FDE const_0 CHB C4A NA C1A 180.000 0.0 1 +FDE sp2_sp2_3 C3A C4A CHB C1B 180.000 5.0 2 +FDE sp2_sp2_4 C2B C1B CHB C4A 180.000 5.0 2 +FDE const_1 CHB C1B C2B C3B 180.000 0.0 1 +FDE const_2 CHB C1B NB C4B 180.000 0.0 1 +FDE const_3 C1B C2B C3B CME 180.000 0.0 1 +FDE sp2_sp3_1 C2B C3B CME HME1 150.000 20.0 6 +FDE const_4 CME C3B C4B CHC 0.000 0.0 1 +FDE const_5 CHC C4B NB C1B 180.000 0.0 1 +FDE sp2_sp2_5 C3B C4B CHC C1C 180.000 5.0 2 +FDE sp2_sp2_6 C2C C1C CHC C4B 180.000 5.0 2 +FDE const_6 CHA C1A NA C4A 180.000 0.0 1 +FDE const_7 CHA C1A C2A CAA 0.000 0.0 1 +FDE const_8 CHC C1C C2C C3C 180.000 0.0 1 +FDE const_9 CHC C1C NC C4C 180.000 0.0 1 +FDE const_10 C1C C2C C3C CMF 180.000 0.0 1 +FDE sp2_sp3_2 C2C C3C CMF HMF1 150.000 20.0 6 +FDE const_11 CMF C3C C4C CHD 0.000 0.0 1 +FDE const_12 CHD C4C NC C1C 180.000 0.0 1 +FDE sp2_sp2_7 C3C C4C CHD C1D 180.000 5.0 2 +FDE sp2_sp2_8 C2D C1D CHD C4C 180.000 5.0 2 +FDE const_13 CHD C1D C2D CMD 0.000 0.0 1 +FDE const_14 CHD C1D ND C4D 180.000 0.0 1 +FDE sp2_sp3_3 C1D C2D CMD HMD1 150.000 20.0 6 +FDE const_15 CMD C2D C3D CAD 0.000 0.0 1 +FDE sp2_sp3_4 C1A C2A CAA CBA -90.000 20.0 6 +FDE const_16 CAA C2A C3A CMA 0.000 0.0 1 +FDE sp2_sp3_5 C2D C3D CAD CBD -90.000 20.0 6 +FDE const_17 CAD C3D C4D CHA 0.000 0.0 1 +FDE sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 +FDE sp2_sp3_6 O1D CGD CBD CAD 120.000 20.0 6 +FDE const_18 CHA C4D ND C1D 180.000 0.0 1 +FDE sp3_sp3_2 C2A CAA CBA CGA 180.000 10.0 3 +FDE sp2_sp3_7 O1A CGA CBA CAA 120.000 20.0 6 +FDE const_19 CMA C3A C4A CHB 0.000 0.0 1 +FDE sp2_sp3_8 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -FDE plan-1 CHA 0.020 -FDE plan-1 C1A 0.020 -FDE plan-1 C4D 0.020 -FDE plan-1 HHA 0.020 -FDE plan-2 C1A 0.020 -FDE plan-2 CHA 0.020 -FDE plan-2 C2A 0.020 -FDE plan-2 NA 0.020 -FDE plan-2 C3A 0.020 -FDE plan-2 C4A 0.020 -FDE plan-2 CAA 0.020 -FDE plan-2 CMA 0.020 -FDE plan-2 CHB 0.020 -FDE plan-2 HHA 0.020 -FDE plan-2 HHB 0.020 -FDE plan-3 CGA 0.020 -FDE plan-3 CBA 0.020 -FDE plan-3 O1A 0.020 -FDE plan-3 O2A 0.020 -FDE plan-4 CHB 0.020 -FDE plan-4 C4A 0.020 -FDE plan-4 C1B 0.020 -FDE plan-4 HHB 0.020 -FDE plan-5 C1B 0.020 -FDE plan-5 CHB 0.020 -FDE plan-5 C2B 0.020 -FDE plan-5 NB 0.020 -FDE plan-5 C3B 0.020 -FDE plan-5 C4B 0.020 -FDE plan-5 H2B 0.020 -FDE plan-5 CME 0.020 -FDE plan-5 CHC 0.020 -FDE plan-5 FE 0.020 -FDE plan-5 HHB 0.020 -FDE plan-5 HHC 0.020 -FDE plan-6 CHC 0.020 -FDE plan-6 C4B 0.020 -FDE plan-6 C1C 0.020 -FDE plan-6 HHC 0.020 -FDE plan-7 C1C 0.020 -FDE plan-7 CHC 0.020 -FDE plan-7 C2C 0.020 -FDE plan-7 NC 0.020 -FDE plan-7 C3C 0.020 -FDE plan-7 C4C 0.020 -FDE plan-7 H2C 0.020 -FDE plan-7 CMF 0.020 -FDE plan-7 CHD 0.020 -FDE plan-7 FE 0.020 -FDE plan-7 HHC 0.020 -FDE plan-7 HHD 0.020 -FDE plan-8 CHD 0.020 -FDE plan-8 C4C 0.020 -FDE plan-8 C1D 0.020 -FDE plan-8 HHD 0.020 -FDE plan-9 C1D 0.020 -FDE plan-9 CHD 0.020 -FDE plan-9 C2D 0.020 -FDE plan-9 ND 0.020 -FDE plan-9 C3D 0.020 -FDE plan-9 C4D 0.020 -FDE plan-9 CMD 0.020 -FDE plan-9 CAD 0.020 -FDE plan-9 CHA 0.020 -FDE plan-9 FE 0.020 -FDE plan-9 HHD 0.020 -FDE plan-9 HHA 0.020 -FDE plan-10 CGD 0.020 +FDE plan-11 FE 0.060 +FDE plan-11 NA 0.060 +FDE plan-11 C1A 0.060 +FDE plan-11 C4A 0.060 +FDE plan-12 FE 0.060 +FDE plan-12 NB 0.060 +FDE plan-12 C1B 0.060 +FDE plan-12 C4B 0.060 +FDE plan-13 FE 0.060 +FDE plan-13 NC 0.060 +FDE plan-13 C1C 0.060 +FDE plan-13 C4C 0.060 +FDE plan-14 FE 0.060 +FDE plan-14 ND 0.060 +FDE plan-14 C1D 0.060 +FDE plan-14 C4D 0.060 +FDE plan-1 C1A 0.020 +FDE plan-1 C2A 0.020 +FDE plan-1 C3A 0.020 +FDE plan-1 C4A 0.020 +FDE plan-1 CAA 0.020 +FDE plan-1 CHA 0.020 +FDE plan-1 CHB 0.020 +FDE plan-1 CMA 0.020 +FDE plan-1 NA 0.020 +FDE plan-2 C1B 0.020 +FDE plan-2 C2B 0.020 +FDE plan-2 C3B 0.020 +FDE plan-2 C4B 0.020 +FDE plan-2 CHB 0.020 +FDE plan-2 CHC 0.020 +FDE plan-2 CME 0.020 +FDE plan-2 H2B 0.020 +FDE plan-2 NB 0.020 +FDE plan-3 C1C 0.020 +FDE plan-3 C2C 0.020 +FDE plan-3 C3C 0.020 +FDE plan-3 C4C 0.020 +FDE plan-3 CHC 0.020 +FDE plan-3 CHD 0.020 +FDE plan-3 CMF 0.020 +FDE plan-3 H2C 0.020 +FDE plan-3 NC 0.020 +FDE plan-4 C1D 0.020 +FDE plan-4 C2D 0.020 +FDE plan-4 C3D 0.020 +FDE plan-4 C4D 0.020 +FDE plan-4 CAD 0.020 +FDE plan-4 CHA 0.020 +FDE plan-4 CHD 0.020 +FDE plan-4 CMD 0.020 +FDE plan-4 ND 0.020 +FDE plan-5 C1A 0.020 +FDE plan-5 C4D 0.020 +FDE plan-5 CHA 0.020 +FDE plan-5 HHA 0.020 +FDE plan-6 CBA 0.020 +FDE plan-6 CGA 0.020 +FDE plan-6 O1A 0.020 +FDE plan-6 O2A 0.020 +FDE plan-7 C1B 0.020 +FDE plan-7 C4A 0.020 +FDE plan-7 CHB 0.020 +FDE plan-7 HHB 0.020 +FDE plan-8 C1C 0.020 +FDE plan-8 C4B 0.020 +FDE plan-8 CHC 0.020 +FDE plan-8 HHC 0.020 +FDE plan-9 C1D 0.020 +FDE plan-9 C4C 0.020 +FDE plan-9 CHD 0.020 +FDE plan-9 HHD 0.020 FDE plan-10 CBD 0.020 +FDE plan-10 CGD 0.020 FDE plan-10 O1D 0.020 FDE plan-10 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FDE ring-1 C1A YES +FDE ring-1 C2A YES +FDE ring-1 C3A YES +FDE ring-1 C4A YES +FDE ring-1 NA YES +FDE ring-2 C1B YES +FDE ring-2 C2B YES +FDE ring-2 C3B YES +FDE ring-2 C4B YES +FDE ring-2 NB YES +FDE ring-3 C1C YES +FDE ring-3 C2C YES +FDE ring-3 C3C YES +FDE ring-3 C4C YES +FDE ring-3 NC YES +FDE ring-4 C1D YES +FDE ring-4 C2D YES +FDE ring-4 C3D YES +FDE ring-4 C4D YES +FDE ring-4 ND YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FDE acedrg 311 'dictionary generator' +FDE 'acedrg_database' 12 'data source' +FDE rdkit 2019.09.1 'Chemoinformatics tool' +FDE servalcat 0.4.93 'optimization tool' +FDE metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/FE9.cif b/f/FE9.cif index 90b08e9c7..815bbd050 100644 --- a/f/FE9.cif +++ b/f/FE9.cif @@ -7,164 +7,221 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FE9 FE9 'iron-guanylyl pyridinol cofactor ' NON-POLYMER 66 43 . +FE9 FE9 "iron-guanylyl pyridinol cofactor" NON-POLYMER 60 40 . data_comp_FE9 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FE9 O2 O O 0 -5.500 -22.093 -29.162 -FE9 FE FE FE 2.000 -7.454 -21.465 -27.091 -FE9 C1F C C 0.000 -8.472 -22.740 -27.937 -FE9 O1F O O 1.000 -9.135 -23.572 -28.469 -FE9 C2F C C 0.000 -7.741 -22.204 -25.416 -FE9 O2F O O 1.000 -7.954 -22.678 -24.330 -FE9 C8 C CR5 0.000 -8.767 -19.999 -27.337 -FE9 O18 O O 0.000 -9.575 -20.002 -26.165 -FE9 C7 C CH2 0.000 -8.901 -19.039 -28.461 -FE9 C6 C CR56 0.000 -7.809 -19.540 -29.360 -FE9 N1 N N 0.000 -7.118 -20.595 -28.934 -FE9 C5 C CR6 0.000 -7.575 -18.924 -30.583 -FE9 C5M C CH3 0.000 -8.394 -17.729 -31.023 -FE9 C4 C CR6 0.000 -6.568 -19.413 -31.385 -FE9 C3 C CR6 0.000 -5.797 -20.508 -30.928 -FE9 C3M C CH3 0.000 -4.672 -21.114 -31.736 -FE9 C2 C CR6 0.000 -6.152 -21.039 -29.683 -FE9 O3P O O2 0.000 -6.327 -18.795 -32.584 -FE9 P1 P P 0.000 -6.721 -19.402 -34.019 -FE9 O1P O O 0.000 -5.601 -19.114 -35.020 -FE9 O2P O O2 0.000 -7.240 -20.823 -33.863 -FE9 O5' O O2 0.000 -8.018 -18.512 -34.299 -FE9 C5' C CH2 0.000 -7.896 -17.144 -34.708 -FE9 C4' C CH2 0.000 -8.850 -16.936 -35.885 -FE9 O4' O O2 0.000 -9.034 -15.548 -36.125 -FE9 C1' C CH2 0.000 -9.271 -15.379 -37.518 -FE9 C2' C CH2 0.000 -8.294 -16.337 -38.152 -FE9 O2' O O2 0.000 -8.782 -16.668 -39.452 -FE9 C3' C CH2 0.000 -8.336 -17.504 -37.188 -FE9 O3' O O2 0.000 -9.345 -18.422 -37.597 -FE9 N9A N N 0.000 -9.141 -13.953 -37.915 -FE9 C4A C CR56 0.000 -10.179 -13.128 -38.051 -FE9 N3A N N 0.000 -11.523 -13.294 -37.920 -FE9 C2A C CR6 0.000 -12.391 -12.295 -38.153 -FE9 N2A N NH2 0.000 -13.724 -12.554 -37.998 -FE9 N1A N NH2 0.000 -11.937 -11.062 -38.509 -FE9 C6A C CR6 0.000 -10.595 -10.839 -38.647 -FE9 O6A O O 0.000 -10.117 -9.608 -38.995 -FE9 C5A C CR56 0.000 -9.688 -11.887 -38.426 -FE9 N7A N N 0.000 -8.349 -12.002 -38.487 -FE9 C8A C CR15 0.000 -8.019 -13.267 -38.169 -FE9 H8 H H 0.000 -8.721 -18.003 -28.137 -FE9 H9 H H 0.000 -9.143 -17.493 -30.252 -FE9 H10 H H 0.000 -7.731 -16.863 -31.167 -FE9 H11 H H 0.000 -8.904 -17.962 -31.970 -FE9 H12 H H 0.000 -4.225 -21.948 -31.175 -FE9 H13 H H 0.000 -5.067 -21.486 -32.693 -FE9 H14 H H 0.000 -3.905 -20.349 -31.928 -FE9 H15 H H 0.000 -6.768 -21.400 -34.452 -FE9 H16 H H 0.000 -6.862 -16.935 -35.020 -FE9 H17 H H 0.000 -8.171 -16.477 -33.878 -FE9 H18 H H 0.000 -9.813 -17.410 -35.645 -FE9 H19 H H 0.000 -10.290 -15.717 -37.758 -FE9 H20 H H 0.000 -7.286 -15.899 -38.189 -FE9 H21 H H 0.000 -8.181 -17.272 -39.872 -FE9 H22 H H 0.000 -7.347 -17.971 -37.069 -FE9 H23 H H 0.000 -9.372 -19.154 -36.992 -FE9 H24 H H 0.000 -14.027 -13.465 -37.719 -FE9 H25 H H 0.000 -14.396 -11.832 -38.164 -FE9 H26 H H 0.000 -12.586 -10.318 -38.670 -FE9 H27 H H 0.000 -7.015 -13.664 -38.126 -FE9 H1 H H 0.000 -9.889 -19.107 -28.941 -FE9 O1 O O2 0.000 0.840 0.394 0.783 -FE9 S1 S S2 0.000 0.798 0.912 0.198 -FE9 HS1 H H 0.000 0.335 0.768 0.278 -FE9 H2 H H 0.000 0.554 0.477 0.629 +FE9 FE FE FE FE 4.00 -6.953 -20.924 -26.667 +FE9 O2 O2 O O 0 -5.040 -21.751 -28.902 +FE9 C1F C1F C C -1 -7.973 -22.320 -27.058 +FE9 O1F O1F O O 1 -8.679 -23.278 -27.326 +FE9 C2F C2F C C -1 -6.974 -21.407 -24.958 +FE9 O2F O2F O O 1 -6.971 -21.781 -23.795 +FE9 C8 C8 C CSP -1 -8.375 -19.832 -26.672 +FE9 O18 O18 O O 0 -9.056 -19.619 -25.710 +FE9 C7 C7 C CH2 0 -8.720 -19.179 -27.915 +FE9 C6 C6 C CR6 0 -7.777 -19.629 -29.002 +FE9 N1 N1 N NRD6 -1 -6.838 -20.465 -28.540 +FE9 C5 C5 C CR6 0 -7.855 -19.236 -30.341 +FE9 C5M C5M C CH3 0 -8.925 -18.290 -30.821 +FE9 C4 C4 C CR6 0 -6.894 -19.730 -31.238 +FE9 C3 C3 C CR6 0 -5.905 -20.621 -30.791 +FE9 C3M C3M C CH3 0 -4.837 -21.197 -31.688 +FE9 C2 C2 C CR6 0 -5.898 -20.971 -29.385 +FE9 O3P O3P O O 0 -7.014 -19.320 -32.594 +FE9 P1 P1 P P 0 -6.452 -19.572 -34.094 +FE9 O1P O1P O O 0 -5.136 -18.930 -34.257 +FE9 O2P O2P O OP -1 -6.563 -20.991 -34.471 +FE9 "O5'" O5' O O2 0 -7.605 -18.810 -35.003 +FE9 "C5'" C5' C CH2 0 -7.566 -17.393 -35.287 +FE9 "C4'" C4' C CH1 0 -8.682 -17.060 -36.253 +FE9 "O4'" O4' O O2 0 -8.879 -15.628 -36.280 +FE9 "C1'" C1' C CH1 0 -9.412 -15.301 -37.557 +FE9 "C2'" C2' C CH1 0 -8.634 -16.190 -38.527 +FE9 "O2'" O2' O OH1 0 -9.373 -16.321 -39.725 +FE9 "C3'" C3' C CH1 0 -8.470 -17.489 -37.718 +FE9 "O3'" O3' O OH1 0 -9.432 -18.467 -38.102 +FE9 N9A N9A N NR5 0 -9.267 -13.859 -37.775 +FE9 C4A C4A C CR56 0 -10.277 -12.975 -38.119 +FE9 N3A N3A N NRD6 0 -11.581 -13.287 -38.321 +FE9 C2A C2A C CR6 0 -12.315 -12.223 -38.641 +FE9 N2A N2A N NH2 0 -13.633 -12.371 -38.872 +FE9 N1A N1A N NR16 0 -11.794 -10.954 -38.753 +FE9 C6A C6A C CR6 0 -10.459 -10.609 -38.553 +FE9 O6A O6A O O 0 -10.093 -9.431 -38.679 +FE9 C5A C5A C CR56 0 -9.675 -11.739 -38.210 +FE9 N7A N7A N NRD5 0 -8.316 -11.829 -37.930 +FE9 C8A C8A C CR15 0 -8.128 -13.101 -37.675 +FE9 H8 H8 H H 0 -9.643 -19.409 -28.150 +FE9 H1 H1 H H 0 -8.657 -18.207 -27.797 +FE9 H9 H9 H H 0 -9.802 -18.614 -30.554 +FE9 H10 H10 H H 0 -8.911 -18.212 -31.787 +FE9 H11 H11 H H 0 -8.781 -17.409 -30.434 +FE9 H12 H12 H H 0 -4.169 -21.668 -31.163 +FE9 H13 H13 H H 0 -4.399 -20.480 -32.174 +FE9 H14 H14 H H 0 -5.241 -21.817 -32.318 +FE9 H16 H16 H H 0 -7.688 -16.878 -34.449 +FE9 H17 H17 H H 0 -6.689 -17.148 -35.682 +FE9 H18 H18 H H 0 -9.510 -17.490 -35.912 +FE9 H19 H19 H H 0 -10.401 -15.547 -37.597 +FE9 H20 H20 H H 0 -7.745 -15.791 -38.711 +FE9 H21 H21 H H 0 -8.916 -16.720 -40.308 +FE9 H22 H22 H H 0 -7.557 -17.853 -37.858 +FE9 H23 H23 H H 0 -9.247 -19.217 -37.768 +FE9 H24 H24 H H 0 -13.996 -13.168 -38.809 +FE9 H25 H25 H H 0 -14.137 -11.685 -39.085 +FE9 H26 H26 H H 0 -12.349 -10.288 -38.973 +FE9 H27 H27 H H 0 -7.289 -13.465 -37.452 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FE9 O2 O(C[6a]C[6a]N[6a]) +FE9 C1F C(O) +FE9 O1F O(C) +FE9 C2F C(O) +FE9 O2F O(C) +FE9 C8 C(CC[6a]HH)(O) +FE9 O18 O(CC) +FE9 C7 C(C[6a]C[6a]N[6a])(CO)(H)2 +FE9 C6 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH){1|C<3>,1|O<1>,1|O<2>} +FE9 N1 N[6a](C[6a]C[6a]C)(C[6a]C[6a]O){1|C<3>,2|C<4>} +FE9 C5 C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(CH3){1|C<3>,1|C<4>} +FE9 C5M C(C[6a]C[6a]2)(H)3 +FE9 C4 C[6a](C[6a]C[6a]C)2(OP){1|C<4>,1|N<2>,1|O<1>} +FE9 C3 C[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(CH3){1|C<3>,1|C<4>} +FE9 C3M C(C[6a]C[6a]2)(H)3 +FE9 C2 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(O){1|C<3>,1|C<4>,1|O<2>} +FE9 O3P O(C[6a]C[6a]2)(PO3) +FE9 P1 P(OC[6a])(OC)(O)2 +FE9 O1P O(PO3) +FE9 O2P O(PO3) +FE9 "O5'" O(CC[5]HH)(PO3) +FE9 "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +FE9 "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +FE9 "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +FE9 "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +FE9 "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +FE9 "O2'" O(C[5]C[5]2H)(H) +FE9 "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +FE9 "O3'" O(C[5]C[5]2H)(H) +FE9 N9A N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +FE9 C4A C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|O<1>,1|O<2>,2|H<1>,2|N<3>} +FE9 N3A N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]N){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +FE9 C2A C[6a](N[6a]C[5a,6a])(N[6a]C[6a]H)(NHH){1|C<3>,1|N<3>,1|O<1>} +FE9 N2A N(C[6a]N[6a]2)(H)2 +FE9 N1A N[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]N)(H){1|C<3>,1|N<2>} +FE9 C6A C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a]H)(O){1|C<3>,1|N<2>,2|N<3>} +FE9 O6A O(C[6a]C[5a,6a]N[6a]) +FE9 C5A C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>} +FE9 N7A N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<2>,1|N<3>,1|O<1>} +FE9 C8A C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +FE9 H8 H(CC[6a]CH) +FE9 H1 H(CC[6a]CH) +FE9 H9 H(CC[6a]HH) +FE9 H10 H(CC[6a]HH) +FE9 H11 H(CC[6a]HH) +FE9 H12 H(CC[6a]HH) +FE9 H13 H(CC[6a]HH) +FE9 H14 H(CC[6a]HH) +FE9 H16 H(CC[5]HO) +FE9 H17 H(CC[5]HO) +FE9 H18 H(C[5]C[5]O[5]C) +FE9 H19 H(C[5]N[5a]C[5]O[5]) +FE9 H20 H(C[5]C[5]2O) +FE9 H21 H(OC[5]) +FE9 H22 H(C[5]C[5]2O) +FE9 H23 H(OC[5]) +FE9 H24 H(NC[6a]H) +FE9 H25 H(NC[6a]H) +FE9 H26 H(N[6a]C[6a]2) +FE9 H27 H(C[5a]N[5a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FE9 O2' C2' SING 1.409 0.010 1.409 0.010 -FE9 O6A C6A DOUB 1.232 0.014 1.232 0.014 -FE9 C6A N1A SING 1.395 0.015 1.395 0.015 -FE9 C6A C5A SING 1.419 0.017 1.419 0.017 -FE9 N1A C2A SING 1.368 0.014 1.368 0.014 -FE9 N7A C5A SING 1.390 0.010 1.390 0.010 -FE9 N7A C8A DOUB 1.311 0.010 1.311 0.010 -FE9 C5A C4A DOUB 1.379 0.010 1.379 0.010 -FE9 C8A N9A SING 1.373 0.010 1.373 0.010 -FE9 C2A N2A SING 1.324 0.018 1.324 0.018 -FE9 C2A N3A DOUB 1.325 0.016 1.325 0.016 -FE9 C2' C1' SING 1.531 0.010 1.531 0.010 -FE9 C2' C3' SING 1.530 0.010 1.530 0.010 -FE9 C4A N3A SING 1.345 0.012 1.345 0.012 -FE9 C4A N9A SING 1.372 0.010 1.372 0.010 -FE9 N9A C1' SING 1.460 0.011 1.460 0.011 -FE9 O3' C3' SING 1.418 0.010 1.418 0.010 -FE9 C1' O4' SING 1.413 0.010 1.413 0.010 -FE9 C3' C4' SING 1.525 0.014 1.525 0.014 -FE9 O4' C4' SING 1.445 0.012 1.445 0.012 -FE9 C4' C5' SING 1.509 0.018 1.509 0.018 -FE9 O1P P1 DOUB 1.483 0.010 1.483 0.010 -FE9 C5' O5' SING 1.442 0.011 1.442 0.011 -FE9 O5' P1 SING 1.568 0.011 1.568 0.011 -FE9 P1 O2P SING 1.519 0.020 1.519 0.020 -FE9 P1 O3P SING 1.593 0.020 1.593 0.020 -FE9 O3P C4 SING 1.410 0.011 1.410 0.011 -FE9 C3M C3 SING 1.507 0.020 1.507 0.020 -FE9 C4 C3 DOUB 1.398 0.015 1.398 0.015 -FE9 C4 C5 SING 1.398 0.015 1.398 0.015 -FE9 C5M C5 SING 1.505 0.014 1.505 0.014 -FE9 C3 C2 SING 1.385 0.017 1.385 0.017 -FE9 C5 C6 DOUB 1.391 0.010 1.391 0.010 -FE9 C2 O2 DOUB 1.228 0.020 1.228 0.020 -FE9 C2 N1 SING 1.339 0.019 1.339 0.019 -FE9 C6 N1 SING 1.347 0.013 1.347 0.013 -FE9 C6 C7 SING 1.502 0.013 1.502 0.013 -FE9 N1 FE SING 2.045 0.020 2.045 0.020 -FE9 O1F C1F TRIP 1.137 0.020 1.137 0.020 -FE9 C7 C8 SING 1.512 0.020 1.512 0.020 -FE9 C1F FE SING 1.788 0.020 1.788 0.020 -FE9 C8 FE SING 1.970 0.020 1.970 0.020 -FE9 C8 O18 DOUB 1.220 0.020 1.220 0.020 -FE9 FE C2F SING 1.788 0.020 1.788 0.020 -FE9 C2F O2F TRIP 1.137 0.020 1.137 0.020 -FE9 C7 H8 SING 1.089 0.010 0.989 0.005 -FE9 C5M H9 SING 1.089 0.010 0.989 0.005 -FE9 C5M H10 SING 1.089 0.010 0.989 0.005 -FE9 C5M H11 SING 1.089 0.010 0.989 0.005 -FE9 C3M H12 SING 1.089 0.010 0.989 0.005 -FE9 C3M H13 SING 1.089 0.010 0.989 0.005 -FE9 C3M H14 SING 1.089 0.010 0.989 0.005 -FE9 O2P H15 SING 0.970 0.012 0.839 0.014 -FE9 C5' H16 SING 1.089 0.010 0.989 0.005 -FE9 C5' H17 SING 1.089 0.010 0.989 0.005 -FE9 C4' H18 SING 1.089 0.010 0.989 0.005 -FE9 C1' H19 SING 1.089 0.010 0.989 0.005 -FE9 C2' H20 SING 1.089 0.010 0.989 0.005 -FE9 O2' H21 SING 0.970 0.012 0.839 0.014 -FE9 C3' H22 SING 1.089 0.010 0.989 0.005 -FE9 O3' H23 SING 0.970 0.012 0.839 0.014 -FE9 N2A H24 SING 1.016 0.010 0.899 0.007 -FE9 N2A H25 SING 1.016 0.010 0.899 0.007 -FE9 N1A H26 SING 1.016 0.010 0.899 0.007 -FE9 C8A H27 SING 1.082 0.013 0.975 0.010 -FE9 C7 H1 SING 1.089 0.010 0.989 0.005 -FE9 FE O1 SING 1.992 0.011 1.992 0.011 -FE9 FE S1 SING 2.265 0.018 2.265 0.018 -FE9 S1 HS1 SING 1.338 0.010 1.171 0.208 -FE9 O1 H2 SINGLE 0.970 0.012 0.839 0.014 +FE9 N1 FE SINGLE n 2.03 0.12 2.03 0.12 +FE9 C1F FE SINGLE n 1.77 0.03 1.77 0.03 +FE9 C8 FE SINGLE n 1.77 0.03 1.77 0.03 +FE9 FE C2F SINGLE n 1.77 0.03 1.77 0.03 +FE9 "C2'" "O2'" SINGLE n 1.412 0.0100 1.412 0.0100 +FE9 C6A O6A DOUBLE n 1.240 0.0104 1.240 0.0104 +FE9 N1A C6A SINGLE y 1.394 0.0120 1.394 0.0120 +FE9 C6A C5A SINGLE y 1.418 0.0111 1.418 0.0111 +FE9 C2A N1A SINGLE y 1.374 0.0124 1.374 0.0124 +FE9 C5A N7A SINGLE y 1.390 0.0100 1.390 0.0100 +FE9 N7A C8A DOUBLE y 1.311 0.0104 1.311 0.0104 +FE9 C4A C5A DOUBLE y 1.377 0.0100 1.377 0.0100 +FE9 N9A C8A SINGLE y 1.371 0.0100 1.371 0.0100 +FE9 C2A N2A SINGLE n 1.341 0.0143 1.341 0.0143 +FE9 N3A C2A DOUBLE y 1.331 0.0119 1.331 0.0119 +FE9 "C1'" "C2'" SINGLE n 1.528 0.0100 1.528 0.0100 +FE9 "C2'" "C3'" SINGLE n 1.532 0.0103 1.532 0.0103 +FE9 C4A N3A SINGLE y 1.355 0.0100 1.355 0.0100 +FE9 N9A C4A SINGLE y 1.383 0.0114 1.383 0.0114 +FE9 "C1'" N9A SINGLE n 1.462 0.0102 1.462 0.0102 +FE9 "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 +FE9 "O4'" "C1'" SINGLE n 1.423 0.0100 1.423 0.0100 +FE9 "C4'" "C3'" SINGLE n 1.532 0.0100 1.532 0.0100 +FE9 "C4'" "O4'" SINGLE n 1.444 0.0100 1.444 0.0100 +FE9 "C5'" "C4'" SINGLE n 1.509 0.0100 1.509 0.0100 +FE9 P1 O1P DOUBLE n 1.472 0.0100 1.472 0.0100 +FE9 "O5'" "C5'" SINGLE n 1.444 0.0118 1.444 0.0118 +FE9 P1 "O5'" SINGLE n 1.650 0.0200 1.650 0.0200 +FE9 P1 O2P SINGLE n 1.472 0.0100 1.472 0.0100 +FE9 O3P P1 SINGLE n 1.618 0.0100 1.618 0.0100 +FE9 C4 O3P SINGLE n 1.399 0.0166 1.399 0.0166 +FE9 C3 C3M SINGLE n 1.505 0.0100 1.505 0.0100 +FE9 C4 C3 DOUBLE y 1.395 0.0100 1.395 0.0100 +FE9 C5 C4 SINGLE y 1.397 0.0100 1.397 0.0100 +FE9 C5 C5M SINGLE n 1.501 0.0100 1.501 0.0100 +FE9 C3 C2 SINGLE y 1.448 0.0128 1.448 0.0128 +FE9 C6 C5 DOUBLE y 1.391 0.0100 1.391 0.0100 +FE9 O2 C2 DOUBLE n 1.255 0.0100 1.255 0.0100 +FE9 N1 C2 SINGLE y 1.365 0.0100 1.365 0.0100 +FE9 C6 N1 SINGLE y 1.343 0.0121 1.343 0.0121 +FE9 C7 C6 SINGLE n 1.505 0.0100 1.505 0.0100 +FE9 C1F O1F TRIPLE n 1.220 0.0200 1.220 0.0200 +FE9 C8 C7 SINGLE n 1.444 0.0160 1.444 0.0160 +FE9 C8 O18 DOUBLE n 1.195 0.0200 1.195 0.0200 +FE9 C2F O2F TRIPLE n 1.220 0.0200 1.220 0.0200 +FE9 C7 H8 SINGLE n 1.092 0.0100 0.980 0.0170 +FE9 C7 H1 SINGLE n 1.092 0.0100 0.980 0.0170 +FE9 C5M H9 SINGLE n 1.092 0.0100 0.972 0.0144 +FE9 C5M H10 SINGLE n 1.092 0.0100 0.972 0.0144 +FE9 C5M H11 SINGLE n 1.092 0.0100 0.972 0.0144 +FE9 C3M H12 SINGLE n 1.092 0.0100 0.972 0.0144 +FE9 C3M H13 SINGLE n 1.092 0.0100 0.972 0.0144 +FE9 C3M H14 SINGLE n 1.092 0.0100 0.972 0.0144 +FE9 "C5'" H16 SINGLE n 1.092 0.0100 0.991 0.0200 +FE9 "C5'" H17 SINGLE n 1.092 0.0100 0.991 0.0200 +FE9 "C4'" H18 SINGLE n 1.092 0.0100 0.990 0.0200 +FE9 "C1'" H19 SINGLE n 1.092 0.0100 1.016 0.0200 +FE9 "C2'" H20 SINGLE n 1.092 0.0100 0.991 0.0200 +FE9 "O2'" H21 SINGLE n 0.972 0.0180 0.839 0.0200 +FE9 "C3'" H22 SINGLE n 1.092 0.0100 0.991 0.0200 +FE9 "O3'" H23 SINGLE n 0.972 0.0180 0.839 0.0200 +FE9 N2A H24 SINGLE n 1.013 0.0120 0.877 0.0200 +FE9 N2A H25 SINGLE n 1.013 0.0120 0.877 0.0200 +FE9 N1A H26 SINGLE n 1.013 0.0120 0.894 0.0200 +FE9 C8A H27 SINGLE n 1.085 0.0150 0.942 0.0168 loop_ _chem_comp_angle.comp_id @@ -173,147 +230,120 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FE9 N1 FE C1F 90.000 3.00 -FE9 N1 FE C1F 180.000 3.00 -FE9 N1 FE C8 90.000 3.00 -FE9 N1 FE C8 180.000 3.00 -FE9 N1 FE C2F 90.000 3.00 -FE9 N1 FE C2F 180.000 3.00 -FE9 N1 FE O1 90.000 3.00 -FE9 N1 FE O1 180.000 3.00 -FE9 N1 FE S1 90.000 3.00 -FE9 N1 FE S1 180.000 3.00 -FE9 C1F FE C8 90.000 3.00 -FE9 C1F FE C8 180.000 3.00 -FE9 C1F FE C2F 90.000 3.00 -FE9 C1F FE C2F 180.000 3.00 -FE9 C1F FE O1 90.000 3.00 -FE9 C1F FE O1 180.000 3.00 -FE9 C1F FE S1 90.000 3.00 -FE9 C1F FE S1 180.000 3.00 -FE9 C8 FE C2F 90.000 3.00 -FE9 C8 FE C2F 180.000 3.00 -FE9 C8 FE O1 90.000 3.00 -FE9 C8 FE O1 180.000 3.00 -FE9 C8 FE S1 90.000 3.00 -FE9 C8 FE S1 180.000 3.00 -FE9 C2F FE O1 90.000 3.00 -FE9 C2F FE O1 180.000 3.00 -FE9 C2F FE S1 90.000 3.00 -FE9 C2F FE S1 180.000 3.00 -FE9 O1 FE S1 90.000 3.00 -FE9 O1 FE S1 180.000 3.00 -FE9 O1F C1F FE 177.068 1.91 -FE9 FE C2F O2F 177.068 1.91 -FE9 C7 C8 FE 114.316 3.00 -FE9 C7 C8 O18 121.814 3.00 -FE9 FE C8 O18 123.871 3.00 -FE9 C6 C7 C8 106.602 0.45 -FE9 C6 C7 H8 111.288 0.70 -FE9 C6 C7 H1 111.288 0.70 -FE9 C8 C7 H8 110.156 2.19 -FE9 C8 C7 H1 110.156 2.19 -FE9 H8 C7 H1 108.659 1.79 -FE9 C5 C6 N1 121.517 1.72 -FE9 C5 C6 C7 125.447 3.00 -FE9 N1 C6 C7 113.036 1.33 -FE9 C2 N1 C6 118.757 1.01 -FE9 C2 N1 FE 120.622 3.00 -FE9 C6 N1 FE 120.622 3.00 -FE9 C4 C5 C5M 120.230 1.51 -FE9 C4 C5 C6 119.341 2.09 -FE9 C5M C5 C6 120.429 0.66 -FE9 C5 C5M H9 109.645 1.03 -FE9 C5 C5M H10 109.645 1.03 -FE9 C5 C5M H11 109.645 1.03 -FE9 H9 C5M H10 109.112 2.51 -FE9 H9 C5M H11 109.112 2.51 -FE9 H10 C5M H11 109.112 2.51 -FE9 O3P C4 C3 119.854 1.55 -FE9 O3P C4 C5 119.821 1.65 -FE9 C3 C4 C5 120.325 1.16 -FE9 C3M C3 C4 120.935 1.56 -FE9 C3M C3 C2 120.551 0.89 -FE9 C4 C3 C2 118.514 0.66 -FE9 C3 C3M H12 109.624 1.03 -FE9 C3 C3M H13 109.624 1.03 -FE9 C3 C3M H14 109.624 1.03 -FE9 H12 C3M H13 109.112 2.51 -FE9 H12 C3M H14 109.112 2.51 -FE9 H13 C3M H14 109.112 2.51 -FE9 C3 C2 O2 119.054 2.40 -FE9 C3 C2 N1 121.546 1.61 -FE9 O2 C2 N1 119.400 2.32 -FE9 P1 O3P C4 123.642 2.20 -FE9 O1P P1 O5' 109.495 3.00 -FE9 O1P P1 O2P 113.349 1.39 -FE9 O1P P1 O3P 112.694 3.00 -FE9 O5' P1 O2P 108.370 3.00 -FE9 O5' P1 O3P 104.400 2.68 -FE9 O2P P1 O3P 105.290 3.00 -FE9 P1 O2P H15 111.482 3.00 -FE9 C5' O5' P1 121.608 2.56 -FE9 C4' C5' O5' 109.252 1.41 -FE9 C4' C5' H16 109.651 0.41 -FE9 C4' C5' H17 109.651 0.41 -FE9 O5' C5' H16 110.016 0.55 -FE9 O5' C5' H17 110.016 0.55 -FE9 H16 C5' H17 108.496 0.48 -FE9 C3' C4' O4' 105.653 0.91 -FE9 C3' C4' C5' 115.713 1.04 -FE9 C3' C4' H18 109.305 1.32 -FE9 O4' C4' C5' 109.434 1.76 -FE9 O4' C4' H18 108.897 0.73 -FE9 C5' C4' H18 108.314 1.03 -FE9 C1' O4' C4' 109.854 0.92 -FE9 C2' C1' N9A 114.024 1.31 -FE9 C2' C1' O4' 106.156 1.03 -FE9 C2' C1' H19 109.401 1.44 -FE9 N9A C1' O4' 108.338 1.12 -FE9 N9A C1' H19 109.197 1.34 -FE9 O4' C1' H19 109.745 1.03 -FE9 O2' C2' C1' 111.210 2.70 -FE9 O2' C2' C3' 113.332 2.48 -FE9 O2' C2' H20 110.132 1.80 -FE9 C1' C2' C3' 101.441 0.80 -FE9 C1' C2' H20 110.694 1.69 -FE9 C3' C2' H20 110.226 1.38 -FE9 C2' O2' H21 109.481 3.00 -FE9 C2' C3' O3' 110.101 2.91 -FE9 C2' C3' C4' 101.843 1.14 -FE9 C2' C3' H22 110.997 1.56 -FE9 O3' C3' C4' 110.899 2.25 -FE9 O3' C3' H22 110.556 1.72 -FE9 C4' C3' H22 110.929 1.65 -FE9 C3' O3' H23 108.965 3.00 -FE9 C8A N9A C4A 106.023 0.56 -FE9 C8A N9A C1' 126.869 1.81 -FE9 C4A N9A C1' 127.108 1.87 -FE9 C5A C4A N3A 128.070 0.87 -FE9 C5A C4A N9A 105.784 0.43 -FE9 N3A C4A N9A 126.145 0.78 -FE9 C2A N3A C4A 112.143 1.36 -FE9 N1A C2A N2A 116.675 1.32 -FE9 N1A C2A N3A 123.491 1.11 -FE9 N2A C2A N3A 119.835 0.74 -FE9 C2A N2A H24 119.950 1.77 -FE9 C2A N2A H25 119.950 1.77 -FE9 H24 N2A H25 120.100 2.69 -FE9 C6A N1A C2A 125.408 0.93 -FE9 C6A N1A H26 116.918 1.85 -FE9 C2A N1A H26 117.675 1.84 -FE9 O6A C6A N1A 120.183 1.14 -FE9 O6A C6A C5A 128.018 1.71 -FE9 N1A C6A C5A 111.799 2.53 -FE9 C6A C5A N7A 130.383 1.60 -FE9 C6A C5A C4A 119.089 1.40 -FE9 N7A C5A C4A 110.529 0.76 -FE9 C5A N7A C8A 104.067 0.62 -FE9 N7A C8A N9A 113.597 0.90 -FE9 N7A C8A H27 123.335 1.03 -FE9 N9A C8A H27 123.069 0.93 -FE9 FE O1 H2 109.442 3.00 -FE9 FE S1 HS1 83.406 3.00 +FE9 FE N1 C2 120.4500 5.0 +FE9 FE N1 C6 120.4500 5.0 +FE9 FE C1F O1F 180.00 5.0 +FE9 FE C8 C7 120.0000 5.0 +FE9 FE C8 O18 120.0000 5.0 +FE9 FE C2F O2F 180.00 5.0 +FE9 C7 C8 O18 120.000 3.00 +FE9 C6 C7 C8 110.648 3.00 +FE9 C6 C7 H8 109.257 2.42 +FE9 C6 C7 H1 109.257 2.42 +FE9 C8 C7 H8 109.439 2.07 +FE9 C8 C7 H1 109.439 2.07 +FE9 H8 C7 H1 107.916 3.00 +FE9 C5 C6 N1 122.546 1.50 +FE9 C5 C6 C7 121.300 2.77 +FE9 N1 C6 C7 116.153 1.92 +FE9 C2 N1 C6 119.100 1.50 +FE9 C4 C5 C5M 120.532 1.50 +FE9 C4 C5 C6 117.629 1.50 +FE9 C5M C5 C6 121.840 1.71 +FE9 C5 C5M H9 109.889 1.50 +FE9 C5 C5M H10 109.889 1.50 +FE9 C5 C5M H11 109.889 1.50 +FE9 H9 C5M H10 109.334 1.91 +FE9 H9 C5M H11 109.334 1.91 +FE9 H10 C5M H11 109.334 1.91 +FE9 O3P C4 C3 119.287 1.59 +FE9 O3P C4 C5 119.287 1.59 +FE9 C3 C4 C5 121.427 2.45 +FE9 C3M C3 C4 121.415 1.50 +FE9 C3M C3 C2 119.718 1.50 +FE9 C4 C3 C2 118.867 1.50 +FE9 C3 C3M H12 109.574 1.50 +FE9 C3 C3M H13 109.574 1.50 +FE9 C3 C3M H14 109.574 1.50 +FE9 H12 C3M H13 109.334 1.91 +FE9 H12 C3M H14 109.334 1.91 +FE9 H13 C3M H14 109.334 1.91 +FE9 C3 C2 O2 120.761 1.50 +FE9 C3 C2 N1 120.430 1.50 +FE9 O2 C2 N1 118.809 2.43 +FE9 P1 O3P C4 121.950 3.00 +FE9 O1P P1 "O5'" 108.008 3.00 +FE9 O1P P1 O2P 116.064 3.00 +FE9 O1P P1 O3P 108.075 3.00 +FE9 "O5'" P1 O2P 108.008 3.00 +FE9 "O5'" P1 O3P 101.281 3.00 +FE9 O2P P1 O3P 108.075 3.00 +FE9 "C5'" "O5'" P1 117.230 2.75 +FE9 "C4'" "C5'" "O5'" 109.454 1.61 +FE9 "C4'" "C5'" H16 109.589 1.50 +FE9 "C4'" "C5'" H17 109.589 1.50 +FE9 "O5'" "C5'" H16 109.882 1.50 +FE9 "O5'" "C5'" H17 109.882 1.50 +FE9 H16 "C5'" H17 108.471 1.50 +FE9 "C3'" "C4'" "O4'" 105.318 1.50 +FE9 "C3'" "C4'" "C5'" 115.288 1.50 +FE9 "C3'" "C4'" H18 109.322 2.54 +FE9 "O4'" "C4'" "C5'" 109.154 1.50 +FE9 "O4'" "C4'" H18 109.120 1.50 +FE9 "C5'" "C4'" H18 108.351 1.59 +FE9 "C1'" "O4'" "C4'" 109.502 2.85 +FE9 "C2'" "C1'" N9A 113.380 2.77 +FE9 "C2'" "C1'" "O4'" 106.114 1.65 +FE9 "C2'" "C1'" H19 109.222 1.50 +FE9 N9A "C1'" "O4'" 108.577 1.50 +FE9 N9A "C1'" H19 109.411 1.50 +FE9 "O4'" "C1'" H19 109.833 2.53 +FE9 "O2'" "C2'" "C1'" 110.814 3.00 +FE9 "O2'" "C2'" "C3'" 112.677 3.00 +FE9 "O2'" "C2'" H20 110.904 1.50 +FE9 "C1'" "C2'" "C3'" 101.406 1.50 +FE9 "C1'" "C2'" H20 110.342 1.91 +FE9 "C3'" "C2'" H20 110.788 1.91 +FE9 "C2'" "O2'" H21 109.217 3.00 +FE9 "C2'" "C3'" "O3'" 111.671 3.00 +FE9 "C2'" "C3'" "C4'" 102.593 1.50 +FE9 "C2'" "C3'" H22 110.454 1.85 +FE9 "O3'" "C3'" "C4'" 110.713 3.00 +FE9 "O3'" "C3'" H22 110.541 2.08 +FE9 "C4'" "C3'" H22 110.577 3.00 +FE9 "C3'" "O3'" H23 109.389 3.00 +FE9 C8A N9A C4A 105.987 1.50 +FE9 C8A N9A "C1'" 127.058 3.00 +FE9 C4A N9A "C1'" 126.955 2.94 +FE9 C5A C4A N3A 128.265 1.50 +FE9 C5A C4A N9A 105.596 1.50 +FE9 N3A C4A N9A 126.138 1.50 +FE9 C2A N3A C4A 111.926 1.50 +FE9 N1A C2A N2A 116.657 1.50 +FE9 N1A C2A N3A 123.538 1.50 +FE9 N2A C2A N3A 119.805 1.50 +FE9 C2A N2A H24 119.712 3.00 +FE9 C2A N2A H25 119.712 3.00 +FE9 H24 N2A H25 120.576 3.00 +FE9 C6A N1A C2A 125.452 1.50 +FE9 C6A N1A H26 117.160 2.45 +FE9 C2A N1A H26 117.387 2.97 +FE9 O6A C6A N1A 120.248 1.50 +FE9 O6A C6A C5A 128.237 1.50 +FE9 N1A C6A C5A 111.514 1.50 +FE9 C6A C5A N7A 129.926 1.50 +FE9 C6A C5A C4A 119.304 1.50 +FE9 N7A C5A C4A 110.770 1.50 +FE9 C5A N7A C8A 103.926 1.50 +FE9 N7A C8A N9A 113.721 1.50 +FE9 N7A C8A H27 123.345 1.50 +FE9 N9A C8A H27 122.935 1.50 +FE9 C1F FE C2F 90.0 5.0 +FE9 C1F FE C8 90.0 5.0 +FE9 C1F FE N1 90.0 5.0 +FE9 C2F FE C8 90.0 5.0 +FE9 C2F FE N1 180.0 5.0 +FE9 C8 FE N1 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -325,202 +355,139 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FE9 sp3_sp3_1 C2' C3' C4' O4' 60.000 10.00 3 -FE9 sp3_sp3_2 C2' C3' C4' C5' 180.000 10.00 3 -FE9 sp3_sp3_3 C2' C3' C4' H18 -60.000 10.00 3 -FE9 sp3_sp3_4 O3' C3' C4' O4' -60.000 10.00 3 -FE9 sp3_sp3_5 O3' C3' C4' C5' 60.000 10.00 3 -FE9 sp3_sp3_6 O3' C3' C4' H18 180.000 10.00 3 -FE9 sp3_sp3_7 H22 C3' C4' O4' 180.000 10.00 3 -FE9 sp3_sp3_8 H22 C3' C4' C5' -60.000 10.00 3 -FE9 sp3_sp3_9 H22 C3' C4' H18 60.000 10.00 3 -FE9 sp3_sp3_10 C1' C2' C3' C4' -60.000 10.00 3 -FE9 sp3_sp3_11 C1' C2' C3' O3' 60.000 10.00 3 -FE9 sp3_sp3_12 C1' C2' C3' H22 180.000 10.00 3 -FE9 sp3_sp3_13 O2' C2' C3' C4' 180.000 10.00 3 -FE9 sp3_sp3_14 O2' C2' C3' O3' -60.000 10.00 3 -FE9 sp3_sp3_15 O2' C2' C3' H22 60.000 10.00 3 -FE9 sp3_sp3_16 H20 C2' C3' C4' 60.000 10.00 3 -FE9 sp3_sp3_17 H20 C2' C3' O3' 180.000 10.00 3 -FE9 sp3_sp3_18 H20 C2' C3' H22 -60.000 10.00 3 -FE9 sp3_sp3_19 O4' C1' C2' C3' 60.000 10.00 3 -FE9 sp3_sp3_20 O4' C1' C2' O2' 180.000 10.00 3 -FE9 sp3_sp3_21 O4' C1' C2' H20 -60.000 10.00 3 -FE9 sp3_sp3_22 N9A C1' C2' C3' -60.000 10.00 3 -FE9 sp3_sp3_23 N9A C1' C2' O2' 60.000 10.00 3 -FE9 sp3_sp3_24 N9A C1' C2' H20 180.000 10.00 3 -FE9 sp3_sp3_25 H19 C1' C2' C3' 180.000 10.00 3 -FE9 sp3_sp3_26 H19 C1' C2' O2' -60.000 10.00 3 -FE9 sp3_sp3_27 H19 C1' C2' H20 60.000 10.00 3 -FE9 sp3_sp3_28 C2' C1' O4' C4' -60.000 10.00 3 -FE9 sp3_sp3_29 N9A C1' O4' C4' 60.000 10.00 3 -FE9 sp3_sp3_30 H19 C1' O4' C4' 180.000 10.00 3 -FE9 P_sp2_sp2_1 N3A C4A C5A C6A 0.000 10.00 2 -FE9 P_sp2_sp2_2 N3A C4A C5A N7A 180.000 10.00 2 -FE9 P_sp2_sp2_3 N9A C4A C5A C6A 180.000 10.00 2 -FE9 P_sp2_sp2_4 N9A C4A C5A N7A 0.000 10.00 2 -FE9 P_sp2_sp2_5 C4A C5A C6A N1A 0.000 10.00 2 -FE9 P_sp2_sp2_6 C4A C5A C6A O6A 180.000 10.00 2 -FE9 P_sp2_sp2_7 N7A C5A C6A N1A 180.000 10.00 2 -FE9 P_sp2_sp2_8 N7A C5A C6A O6A 0.000 10.00 2 -FE9 P_sp2_sp2_9 C5A C6A N1A C2A 0.000 10.00 2 -FE9 P_sp2_sp2_10 C5A C6A N1A H26 180.000 10.00 2 -FE9 P_sp2_sp2_11 O6A C6A N1A C2A 180.000 10.00 2 -FE9 P_sp2_sp2_12 O6A C6A N1A H26 0.000 10.00 2 -FE9 P_sp2_sp2_13 N3A C2A N1A C6A 0.000 10.00 2 -FE9 P_sp2_sp2_14 N3A C2A N1A H26 180.000 10.00 2 -FE9 P_sp2_sp2_15 N2A C2A N1A C6A 180.000 10.00 2 -FE9 P_sp2_sp2_16 N2A C2A N1A H26 0.000 10.00 2 -FE9 P_sp2_sp2_17 N1A C2A N3A C4A 0.000 10.00 2 -FE9 P_sp2_sp2_18 N2A C2A N3A C4A 180.000 10.00 2 -FE9 P_sp2_sp2_19 C4 C5 C6 N1 0.000 10.00 2 -FE9 P_sp2_sp2_20 C4 C5 C6 C7 180.000 10.00 2 -FE9 P_sp2_sp2_21 C5M C5 C6 N1 180.000 10.00 2 -FE9 P_sp2_sp2_22 C5M C5 C6 C7 0.000 10.00 2 -FE9 P_sp2_sp2_23 C3 C4 C5 C6 0.000 10.00 2 -FE9 P_sp2_sp2_24 C3 C4 C5 C5M 180.000 10.00 2 -FE9 P_sp2_sp2_25 O3P C4 C5 C6 180.000 10.00 2 -FE9 P_sp2_sp2_26 O3P C4 C5 C5M 0.000 10.00 2 -FE9 P_sp2_sp2_27 C2 C3 C4 C5 0.000 10.00 2 -FE9 P_sp2_sp2_28 C2 C3 C4 O3P 180.000 10.00 2 -FE9 P_sp2_sp2_29 C3M C3 C4 C5 180.000 10.00 2 -FE9 P_sp2_sp2_30 C3M C3 C4 O3P 0.000 10.00 2 -FE9 P_sp2_sp2_31 N1 C2 C3 C4 0.000 10.00 2 -FE9 P_sp2_sp2_32 N1 C2 C3 C3M 180.000 10.00 2 -FE9 P_sp2_sp2_33 O2 C2 C3 C4 180.000 10.00 2 -FE9 P_sp2_sp2_34 O2 C2 C3 C3M 0.000 10.00 2 -FE9 P_sp2_sp2_35 C3 C2 N1 C6 0.000 10.00 2 -FE9 sp2_sp2_1 C3 C2 N1 FE 180.000 5.00 2 -FE9 P_sp2_sp2_36 O2 C2 N1 C6 180.000 10.00 2 -FE9 sp2_sp2_2 O2 C2 N1 FE 0.000 5.00 2 -FE9 P_sp2_sp2_37 N7A C8A N9A C4A 0.000 10.00 2 -FE9 P_sp2_sp2_38 N7A C8A N9A C1' 180.000 10.00 2 -FE9 P_sp2_sp2_39 H27 C8A N9A C4A 180.000 10.00 2 -FE9 P_sp2_sp2_40 H27 C8A N9A C1' 0.000 10.00 2 -FE9 P_sp2_sp2_41 N9A C8A N7A C5A 0.000 10.00 2 -FE9 P_sp2_sp2_42 H27 C8A N7A C5A 180.000 10.00 2 -FE9 P_sp2_sp2_43 C4A C5A N7A C8A 0.000 10.00 2 -FE9 P_sp2_sp2_44 C6A C5A N7A C8A 180.000 10.00 2 -FE9 P_sp2_sp2_45 N3A C4A C5A C6A 0.000 10.00 2 -FE9 P_sp2_sp2_46 N3A C4A C5A N7A 180.000 10.00 2 -FE9 P_sp2_sp2_47 N9A C4A C5A C6A 180.000 10.00 2 -FE9 P_sp2_sp2_48 N9A C4A C5A N7A 0.000 10.00 2 -FE9 other_tor_1 C1F FE N1 C2 90.000 10.00 1 -FE9 other_tor_2 C1F FE N1 C6 -90.000 10.00 1 -FE9 P_sp2_sp2_49 C5 C6 N1 C2 0.000 10.00 2 -FE9 sp2_sp2_3 C5 C6 N1 FE 180.000 5.00 2 -FE9 P_sp2_sp2_50 C7 C6 N1 C2 180.000 10.00 2 -FE9 sp2_sp2_4 C7 C6 N1 FE 0.000 5.00 2 -FE9 sp2_sp3_1 N1 C6 C7 C8 0.000 10.00 6 -FE9 sp2_sp3_2 N1 C6 C7 H8 120.000 10.00 6 -FE9 sp2_sp3_3 N1 C6 C7 H1 -120.000 10.00 6 -FE9 sp2_sp3_4 C5 C6 C7 C8 180.000 10.00 6 -FE9 sp2_sp3_5 C5 C6 C7 H8 -60.000 10.00 6 -FE9 sp2_sp3_6 C5 C6 C7 H1 60.000 10.00 6 -FE9 sp2_sp3_7 FE C8 C7 C6 0.000 10.00 6 -FE9 sp2_sp3_8 FE C8 C7 H8 120.000 10.00 6 -FE9 sp2_sp3_9 FE C8 C7 H1 -120.000 10.00 6 -FE9 sp2_sp3_10 O18 C8 C7 C6 180.000 10.00 6 -FE9 sp2_sp3_11 O18 C8 C7 H8 -60.000 10.00 6 -FE9 sp2_sp3_12 O18 C8 C7 H1 60.000 10.00 6 -FE9 sp3_sp3_31 C1' C2' O2' H21 180.000 10.00 3 -FE9 sp3_sp3_32 C3' C2' O2' H21 -60.000 10.00 3 -FE9 sp3_sp3_33 H20 C2' O2' H21 60.000 10.00 3 -FE9 sp2_sp2_5 N1A C2A N2A H24 180.000 5.00 2 -FE9 sp2_sp2_6 N1A C2A N2A H25 0.000 5.00 2 -FE9 sp2_sp2_7 N3A C2A N2A H24 0.000 5.00 2 -FE9 sp2_sp2_8 N3A C2A N2A H25 180.000 5.00 2 -FE9 P_sp2_sp2_51 C5A C4A N3A C2A 0.000 10.00 2 -FE9 P_sp2_sp2_52 N9A C4A N3A C2A 180.000 10.00 2 -FE9 P_sp2_sp2_53 C5A C4A N9A C8A 0.000 10.00 2 -FE9 P_sp2_sp2_54 C5A C4A N9A C1' 180.000 10.00 2 -FE9 P_sp2_sp2_55 N3A C4A N9A C8A 180.000 10.00 2 -FE9 P_sp2_sp2_56 N3A C4A N9A C1' 0.000 10.00 2 -FE9 sp2_sp3_13 C8A N9A C1' H19 150.000 10.00 6 -FE9 sp2_sp3_14 C8A N9A C1' C2' -90.000 10.00 6 -FE9 sp2_sp3_15 C8A N9A C1' O4' 30.000 10.00 6 -FE9 sp2_sp3_16 C4A N9A C1' H19 -30.000 10.00 6 -FE9 sp2_sp3_17 C4A N9A C1' C2' 90.000 10.00 6 -FE9 sp2_sp3_18 C4A N9A C1' O4' -150.000 10.00 6 -FE9 sp3_sp3_34 C2' C3' O3' H23 180.000 10.00 3 -FE9 sp3_sp3_35 C4' C3' O3' H23 -60.000 10.00 3 -FE9 sp3_sp3_36 H22 C3' O3' H23 60.000 10.00 3 -FE9 sp3_sp3_37 C3' C4' O4' C1' 60.000 10.00 3 -FE9 sp3_sp3_38 C5' C4' O4' C1' 180.000 10.00 3 -FE9 sp3_sp3_39 H18 C4' O4' C1' -60.000 10.00 3 -FE9 sp3_sp3_40 C3' C4' C5' O5' 180.000 10.00 3 -FE9 sp3_sp3_41 C3' C4' C5' H16 -60.000 10.00 3 -FE9 sp3_sp3_42 C3' C4' C5' H17 60.000 10.00 3 -FE9 sp3_sp3_43 O4' C4' C5' O5' 60.000 10.00 3 -FE9 sp3_sp3_44 O4' C4' C5' H16 180.000 10.00 3 -FE9 sp3_sp3_45 O4' C4' C5' H17 -60.000 10.00 3 -FE9 sp3_sp3_46 H18 C4' C5' O5' -60.000 10.00 3 -FE9 sp3_sp3_47 H18 C4' C5' H16 60.000 10.00 3 -FE9 sp3_sp3_48 H18 C4' C5' H17 180.000 10.00 3 -FE9 sp3_sp3_49 C4' C5' O5' P1 180.000 10.00 3 -FE9 sp3_sp3_50 H16 C5' O5' P1 -60.000 10.00 3 -FE9 sp3_sp3_51 H17 C5' O5' P1 60.000 10.00 3 -FE9 sp3_sp3_52 O1P P1 O5' C5' 180.000 10.00 3 -FE9 sp3_sp3_53 O2P P1 O5' C5' -60.000 10.00 3 -FE9 sp3_sp3_54 O3P P1 O5' C5' 60.000 10.00 3 -FE9 sp3_sp3_55 O1P P1 O2P H15 180.000 10.00 3 -FE9 sp3_sp3_56 O5' P1 O2P H15 -60.000 10.00 3 -FE9 sp3_sp3_57 O3P P1 O2P H15 60.000 10.00 3 -FE9 sp3_sp3_58 O1P P1 O3P C4 180.000 10.00 3 -FE9 sp3_sp3_59 O5' P1 O3P C4 -60.000 10.00 3 -FE9 sp3_sp3_60 O2P P1 O3P C4 60.000 10.00 3 -FE9 sp2_sp2_9 C3 C4 O3P P1 180.000 5.00 2 -FE9 sp2_sp2_10 C5 C4 O3P P1 0.000 5.00 2 -FE9 sp2_sp3_19 C4 C3 C3M H12 150.000 10.00 6 -FE9 sp2_sp3_20 C4 C3 C3M H13 -90.000 10.00 6 -FE9 sp2_sp3_21 C4 C3 C3M H14 30.000 10.00 6 -FE9 sp2_sp3_22 C2 C3 C3M H12 -30.000 10.00 6 -FE9 sp2_sp3_23 C2 C3 C3M H13 90.000 10.00 6 -FE9 sp2_sp3_24 C2 C3 C3M H14 -150.000 10.00 6 -FE9 sp2_sp3_25 C4 C5 C5M H9 150.000 10.00 6 -FE9 sp2_sp3_26 C4 C5 C5M H10 -90.000 10.00 6 -FE9 sp2_sp3_27 C4 C5 C5M H11 30.000 10.00 6 -FE9 sp2_sp3_28 C6 C5 C5M H9 -30.000 10.00 6 -FE9 sp2_sp3_29 C6 C5 C5M H10 90.000 10.00 6 -FE9 sp2_sp3_30 C6 C5 C5M H11 -150.000 10.00 6 -FE9 other_tor_3 O1F C1F FE N1 180.000 10.00 1 -FE9 other_tor_4 N1 FE C8 C7 0.000 10.00 1 -FE9 other_tor_5 N1 FE C8 O18 180.000 10.00 1 -FE9 other_tor_6 O2F C2F FE N1 180.000 10.00 1 -FE9 other_tor_7 N1 FE O1 H2 90.000 10.00 1 -FE9 other_tor_8 N1 FE S1 HS1 180.000 10.00 1 +FE9 sp2_sp3_1 C4 C5 C5M H9 150.000 20.0 6 +FE9 const_0 O3P C4 C5 C5M 0.000 0.0 1 +FE9 const_1 C3M C3 C4 O3P 0.000 0.0 1 +FE9 sp2_sp2_1 C3 C4 O3P P1 180.000 5.0 2 +FE9 sp2_sp3_2 C4 C3 C3M H12 150.000 20.0 6 +FE9 const_2 O2 C2 C3 C3M 0.000 0.0 1 +FE9 sp2_sp3_3 O1P P1 O3P C4 180.000 20.0 3 +FE9 sp3_sp3_1 "C5'" "O5'" P1 O1P 60.000 10.0 3 +FE9 sp3_sp3_2 "C4'" "C5'" "O5'" P1 180.000 10.0 3 +FE9 sp3_sp3_3 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +FE9 sp3_sp3_4 "C5'" "C4'" "O4'" "C1'" 60.000 10.0 3 +FE9 sp3_sp3_5 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +FE9 sp3_sp3_6 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +FE9 sp3_sp3_7 N9A "C1'" "C2'" "O2'" 60.000 10.0 3 +FE9 sp2_sp3_4 C8A N9A "C1'" "C2'" 150.000 20.0 6 +FE9 sp3_sp3_8 "C1'" "C2'" "O2'" H21 180.000 10.0 3 +FE9 sp3_sp3_9 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +FE9 sp3_sp3_10 "C2'" "C3'" "O3'" H23 180.000 10.0 3 +FE9 const_3 C5A C4A N9A C8A 0.000 0.0 1 +FE9 const_4 N7A C8A N9A C4A 0.000 0.0 1 +FE9 const_5 C5A C4A N3A C2A 0.000 0.0 1 +FE9 const_6 N3A C4A C5A C6A 0.000 0.0 1 +FE9 const_7 N2A C2A N3A C4A 180.000 0.0 1 +FE9 sp2_sp2_2 N1A C2A N2A H24 180.000 5.0 2 +FE9 const_8 N2A C2A N1A C6A 180.000 0.0 1 +FE9 const_9 O6A C6A N1A C2A 180.000 0.0 1 +FE9 const_10 N7A C5A C6A O6A 0.000 0.0 1 +FE9 const_11 C6A C5A N7A C8A 180.000 0.0 1 +FE9 const_12 N9A C8A N7A C5A 0.000 0.0 1 +FE9 sp2_sp3_5 O18 C8 C7 C6 180.000 20.0 3 +FE9 sp2_sp3_6 C5 C6 C7 C8 -90.000 20.0 6 +FE9 const_13 C5M C5 C6 C7 0.000 0.0 1 +FE9 const_14 C7 C6 N1 C2 180.000 0.0 1 +FE9 const_15 O2 C2 N1 C6 180.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +FE9 chir_1 P1 O3P "O5'" O2P both +FE9 chir_2 "C4'" "O4'" "C3'" "C5'" negative +FE9 chir_3 "C1'" "O4'" N9A "C2'" negative +FE9 chir_4 "C2'" "O2'" "C1'" "C3'" negative +FE9 chir_5 "C3'" "O3'" "C4'" "C2'" positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -FE9 plan-1 C2 0.020 -FE9 plan-1 C3 0.020 -FE9 plan-1 C3M 0.020 -FE9 plan-1 C4 0.020 -FE9 plan-1 C5 0.020 -FE9 plan-1 C5M 0.020 -FE9 plan-1 C6 0.020 -FE9 plan-1 C7 0.020 -FE9 plan-1 N1 0.020 -FE9 plan-1 O2 0.020 -FE9 plan-1 O3P 0.020 -FE9 plan-2 C2A 0.020 -FE9 plan-2 H24 0.020 -FE9 plan-2 H25 0.020 -FE9 plan-2 N2A 0.020 -FE9 plan-3 C1' 0.020 -FE9 plan-3 C2A 0.020 -FE9 plan-3 C4A 0.020 -FE9 plan-3 C5A 0.020 -FE9 plan-3 C6A 0.020 -FE9 plan-3 C8A 0.020 -FE9 plan-3 H26 0.020 -FE9 plan-3 H27 0.020 -FE9 plan-3 N1A 0.020 -FE9 plan-3 N2A 0.020 -FE9 plan-3 N3A 0.020 -FE9 plan-3 N7A 0.020 -FE9 plan-3 N9A 0.020 -FE9 plan-3 O6A 0.020 +FE9 plan-5 FE 0.060 +FE9 plan-5 N1 0.060 +FE9 plan-5 C2 0.060 +FE9 plan-5 C6 0.060 +FE9 plan-6 FE 0.060 +FE9 plan-6 C8 0.060 +FE9 plan-6 C7 0.060 +FE9 plan-6 O18 0.060 +FE9 plan-1 C2 0.020 +FE9 plan-1 C3 0.020 +FE9 plan-1 C3M 0.020 +FE9 plan-1 C4 0.020 +FE9 plan-1 C5 0.020 +FE9 plan-1 C5M 0.020 +FE9 plan-1 C6 0.020 +FE9 plan-1 C7 0.020 +FE9 plan-1 N1 0.020 +FE9 plan-1 O2 0.020 +FE9 plan-1 O3P 0.020 +FE9 plan-2 "C1'" 0.020 +FE9 plan-2 C4A 0.020 +FE9 plan-2 C5A 0.020 +FE9 plan-2 C6A 0.020 +FE9 plan-2 C8A 0.020 +FE9 plan-2 H27 0.020 +FE9 plan-2 N3A 0.020 +FE9 plan-2 N7A 0.020 +FE9 plan-2 N9A 0.020 +FE9 plan-3 C2A 0.020 +FE9 plan-3 C4A 0.020 +FE9 plan-3 C5A 0.020 +FE9 plan-3 C6A 0.020 +FE9 plan-3 H26 0.020 +FE9 plan-3 N1A 0.020 +FE9 plan-3 N2A 0.020 +FE9 plan-3 N3A 0.020 +FE9 plan-3 N7A 0.020 +FE9 plan-3 N9A 0.020 +FE9 plan-3 O6A 0.020 +FE9 plan-4 C2A 0.020 +FE9 plan-4 H24 0.020 +FE9 plan-4 H25 0.020 +FE9 plan-4 N2A 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FE9 ring-1 C6 YES +FE9 ring-1 N1 YES +FE9 ring-1 C5 YES +FE9 ring-1 C4 YES +FE9 ring-1 C3 YES +FE9 ring-1 C2 YES +FE9 ring-2 C4' NO +FE9 ring-2 O4' NO +FE9 ring-2 C1' NO +FE9 ring-2 C2' NO +FE9 ring-2 C3' NO +FE9 ring-3 N9A YES +FE9 ring-3 C4A YES +FE9 ring-3 C5A YES +FE9 ring-3 N7A YES +FE9 ring-3 C8A YES +FE9 ring-4 C4A YES +FE9 ring-4 N3A YES +FE9 ring-4 C2A YES +FE9 ring-4 N1A YES +FE9 ring-4 C6A YES +FE9 ring-4 C5A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FE9 acedrg 311 'dictionary generator' +FE9 'acedrg_database' 12 'data source' +FE9 rdkit 2019.09.1 'Chemoinformatics tool' +FE9 servalcat 0.4.93 'optimization tool' +FE9 metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/FEA.cif b/f/FEA.cif index 0ed5a34e1..0f87993fb 100644 --- a/f/FEA.cif +++ b/f/FEA.cif @@ -7,24 +7,25 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FEA FEA 'MONOAZIDO-MU-OXO-DIIRON ' NON-POLYMER 6 6 . +FEA FEA MONOAZIDO-MU-OXO-DIIRON NON-POLYMER 4 4 . data_comp_FEA loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FEA NC N NS -1.000 0.000 0.000 0.000 -FEA NB N N 1.000 -1.005 0.504 0.000 -FEA NA N N 0.000 -2.010 1.008 0.000 -FEA FE2 FE FE 0.000 -3.579 -0.027 0.000 -FEA O O O2 0.000 -5.074 -1.011 0.000 -FEA FE1 FE FE 0.000 -4.564 -2.727 0.000 +FEA FE1 FE1 FE FE 2.00 3.785 21.237 17.623 +FEA FE2 FE2 FE FE 3.00 2.840 21.695 14.895 +FEA O O O O -2 2.623 20.704 16.370 +FEA NA NA N NSP -1 1.592 23.240 15.718 +FEA NB NB N NSP 1 0.936 24.052 16.150 +FEA NC NC N NSP -1 0.279 24.864 16.583 loop_ _chem_comp_tree.comp_id @@ -32,27 +33,37 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -FEA NC n/a NB START -FEA NB NC NA . -FEA NA NB FE2 . -FEA FE2 NA O . -FEA O FE2 FE1 . -FEA FE1 O . END +FEA NC n/a NB START +FEA NB NC NA . +FEA NA NB FE2 . +FEA FE2 NA O . +FEA O FE2 FE1 . +FEA FE1 O . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FEA O O +FEA NA N(NN) +FEA NB N(N)2 +FEA NC N(NN) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FEA FE1 O single 1.870 0.020 1.870 0.020 -FEA O FE2 single 1.870 0.020 1.870 0.020 -FEA FE2 NA single 1.855 0.020 1.855 0.020 -FEA NA NB double 1.240 0.020 1.240 0.020 -FEA NB NC double 1.295 0.020 1.295 0.020 +FEA FE1 O SINGLE n 1.79 0.01 1.79 0.01 +FEA FE2 O SINGLE n 1.79 0.01 1.79 0.01 +FEA FE2 NA SINGLE n 2.15 0.08 2.15 0.08 +FEA NA NB DOUBLE n 1.130 0.0197 1.130 0.0197 +FEA NB NC DOUBLE n 1.130 0.0197 1.130 0.0197 loop_ _chem_comp_angle.comp_id @@ -61,41 +72,18 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FEA NC NB NA 120.000 3.000 -FEA NB NA FE2 120.000 3.000 -FEA NA FE2 O 180.000 3.000 -FEA FE2 O FE1 120.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -FEA CONST_1 NC NB NA FE2 0.000 0.000 0 -FEA var_1 NB NA FE2 O 180.000 20.000 1 -FEA var_2 FE1 O FE2 NA 180.000 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -FEA chir_01 FE2 NA O . cross0 +FEA FE1 O FE2 109.47 5.0 +FEA FE2 NA NB 180.00 5.0 +FEA NA NB NC 180.000 3.00 +FEA NA FE2 O 90.69 6.18 loop_ -_chem_comp_plane_atom.comp_id -_chem_comp_plane_atom.plane_id -_chem_comp_plane_atom.atom_id -_chem_comp_plane_atom.dist_esd -FEA plan-1 NA 0.020 -FEA plan-1 FE2 0.020 -FEA plan-1 NB 0.020 -FEA plan-1 NC 0.020 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FEA acedrg 311 'dictionary generator' +FEA 'acedrg_database' 12 'data source' +FEA rdkit 2019.09.1 'Chemoinformatics tool' +FEA servalcat 0.4.93 'optimization tool' +FEA metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/FEC.cif b/f/FEC.cif index 91de43f7a..b2e1d910f 100644 --- a/f/FEC.cif +++ b/f/FEC.cif @@ -7,99 +7,100 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FEC FEC '1,3,5,8-TETRAMETHYL-PORPHINE-2,4,6,7' NON-POLYMER 81 49 . +FEC FEC "1,3,5,8-TETRAMETHYL-PORPHINE-2,4,6,7-TETRAPROPIONIC ACID FERROUS COMPLEX" NON-POLYMER 80 48 . data_comp_FEC loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FEC O2D O OC -0.500 0.000 0.000 0.000 -FEC CGD C C 0.000 -1.003 -0.704 0.250 -FEC O1D O OC -0.500 -1.118 -1.930 0.030 -FEC CBD C CH2 0.000 -2.195 -0.031 0.874 -FEC HBD1 H H 0.000 -2.875 -0.834 1.166 -FEC HBD2 H H 0.000 -2.654 0.562 0.080 -FEC CAD C CH2 0.000 -1.913 0.861 2.078 -FEC HAD1 H H 0.000 -0.915 1.271 1.911 -FEC HAD2 H H 0.000 -1.891 0.190 2.940 -FEC C3D C CR5 0.000 -2.906 2.014 2.346 -FEC C4D C CR5 0.000 -4.055 1.895 3.220 -FEC CHA C C1 0.000 -4.439 0.748 3.877 -FEC HHA H H 0.000 -4.057 -0.223 3.609 -FEC C2D C CR5 0.000 -2.879 3.262 1.878 -FEC CMD C CH3 0.000 -1.854 3.907 0.925 -FEC HMD3 H H 0.000 -2.342 4.245 0.045 -FEC HMD2 H H 0.000 -1.389 4.734 1.402 -FEC HMD1 H H 0.000 -1.111 3.197 0.659 -FEC C1D C CR5 0.000 -4.025 3.956 2.432 -FEC CHD C C1 0.000 -4.354 5.271 2.181 -FEC HHD H H 0.000 -3.672 5.849 1.581 -FEC C4C C CR5 0.000 -5.491 5.902 2.640 -FEC NC N NR5 0.000 -6.476 5.314 3.413 -FEC C1C C CR5 0.000 -7.415 6.309 3.636 -FEC C2C C CR5 0.000 -7.005 7.534 2.983 -FEC CAC C CH2 0.000 -7.763 8.876 3.026 -FEC HAC1 H H 0.000 -7.290 9.451 2.227 -FEC HAC2 H H 0.000 -7.473 9.292 3.993 -FEC CBC C CH2 0.000 -9.270 8.944 2.876 -FEC HBC1 H H 0.000 -9.662 8.218 3.591 -FEC HBC2 H H 0.000 -9.472 8.599 1.860 -FEC CGC C C 0.000 -9.934 10.276 3.096 -FEC O2C O OC -0.500 -11.026 10.456 2.512 -FEC O1C O OC -0.500 -9.373 11.119 3.831 -FEC C3C C CR5 0.000 -5.848 7.277 2.361 -FEC CMC C CH3 0.000 -4.953 8.237 1.548 -FEC HMC3 H H 0.000 -4.012 8.349 2.029 -FEC HMC2 H H 0.000 -4.798 7.849 0.572 -FEC HMC1 H H 0.000 -5.418 9.189 1.473 -FEC FE FE FE 0.000 -6.540 3.418 4.036 -FEC ND N NT 1.000 -4.737 3.098 3.249 -FEC NB N NR5 1.000 -8.281 3.785 4.945 -FEC C4B C CR5 0.000 -8.971 4.984 4.990 -FEC CHC C C1 0.000 -8.559 6.147 4.383 -FEC HHC H H 0.000 -9.191 7.011 4.503 -FEC NA N NR5 0.000 -6.584 1.545 4.726 -FEC C1A C CR5 0.000 -6.333 1.115 6.016 -FEC C2A C CR5 0.000 -6.392 -0.330 6.070 -FEC CMA C CH3 0.000 -6.169 -1.149 7.361 -FEC HMA3 H H 0.000 -7.036 -1.721 7.582 -FEC HMA2 H H 0.000 -5.344 -1.806 7.235 -FEC HMA1 H H 0.000 -5.969 -0.495 8.174 -FEC C4A C CR5 0.000 -6.818 0.397 3.993 -FEC C3A C CR5 0.000 -6.684 -0.768 4.845 -FEC CAA C CH2 0.000 -6.899 -2.205 4.325 -FEC HAA1 H H 0.000 -6.376 -2.837 5.045 -FEC HAA2 H H 0.000 -6.370 -2.231 3.369 -FEC CBA C CH2 0.000 -8.323 -2.717 4.134 -FEC HBA1 H H 0.000 -8.704 -2.213 3.243 -FEC HBA2 H H 0.000 -8.881 -2.377 5.010 -FEC CGA C C 0.000 -8.488 -4.206 3.980 -FEC O2A O OC -0.500 -8.014 -4.730 2.948 -FEC O1A O OC -0.500 -9.088 -4.809 4.898 -FEC CHB C C1 0.000 -7.176 0.357 2.664 -FEC HHB H H 0.000 -7.349 -0.611 2.225 -FEC C1B C CR5 0.000 -7.331 1.459 1.854 -FEC C2B C CR5 0.000 -7.743 1.418 0.466 -FEC CMB C CH3 0.000 -8.066 0.099 -0.273 -FEC HMB3 H H 0.000 -9.064 0.123 -0.637 -FEC HMB2 H H 0.000 -7.403 -0.029 -1.092 -FEC HMB1 H H 0.000 -7.960 -0.723 0.390 -FEC C3B C CR5 0.000 -7.753 2.672 0.009 -FEC CAB C CH2 0.000 -8.147 3.198 -1.389 -FEC HAB1 H H 0.000 -8.326 4.266 -1.248 -FEC HAB2 H H 0.000 -9.091 2.700 -1.621 -FEC CBB C CH2 0.000 -7.171 2.993 -2.534 -FEC HBB1 H H 0.000 -6.803 1.974 -2.397 -FEC HBB2 H H 0.000 -6.364 3.701 -2.331 -FEC CGB C C 0.000 -7.648 3.168 -3.946 -FEC O1B O OC -0.500 -8.872 3.071 -4.189 -FEC O2B O OC -0.500 -6.769 3.396 -4.807 +FEC FE FE FE FE 2.00 20.997 107.018 -27.325 +FEC O1A O1A O OC -1 28.486 103.206 -29.713 +FEC CGA CGA C C 0 27.626 103.186 -28.808 +FEC O2A O2A O O 0 27.542 102.290 -27.942 +FEC CBA CBA C CH2 0 26.616 104.329 -28.755 +FEC CAA CAA C CH2 0 25.277 104.022 -29.419 +FEC C3A C3A C CR5 0 24.251 105.120 -29.278 +FEC C2A C2A C CR5 0 24.030 106.138 -30.156 +FEC C1A C1A C CR5 0 23.020 106.915 -29.637 +FEC CHA CHA C C1 0 22.465 108.062 -30.197 +FEC C4D C4D C CR5 0 21.458 108.888 -29.708 +FEC ND ND N NRD5 1 20.792 108.651 -28.541 +FEC C1D C1D C CR5 0 19.893 109.675 -28.417 +FEC CHD CHD C C1 0 19.018 109.781 -27.340 +FEC C4C C4C C CR5 0 18.892 108.966 -26.219 +FEC C3C C3C C CR5 0 18.017 109.134 -25.173 +FEC C2C C2C C CR5 0 18.235 108.116 -24.296 +FEC C1C C1C C CR5 0 19.241 107.332 -24.829 +FEC CHC CHC C C1 0 19.772 106.174 -24.271 +FEC C4B C4B C CR5 0 20.805 105.372 -24.742 +FEC C3B C3B C CR5 0 21.322 104.250 -24.124 +FEC C2B C2B C CR5 0 22.303 103.765 -24.935 +FEC C1B C1B C CR5 0 22.377 104.596 -26.026 +FEC NB NB N NRD5 1 21.448 105.593 -25.924 +FEC NA NA N NRD5 -1 22.595 106.397 -28.445 +FEC C4A C4A C CR5 0 23.367 105.291 -28.230 +FEC CHB CHB C C1 0 23.248 104.480 -27.105 +FEC NC NC N NRD5 -1 19.651 107.847 -26.024 +FEC CMB CMB C CH3 0 23.152 102.549 -24.662 +FEC CAB CAB C CH2 0 20.879 103.668 -22.805 +FEC CBB CBB C CH2 0 19.714 102.689 -22.918 +FEC CGB CGB C C 0 19.433 101.889 -21.649 +FEC O1B O1B O O 0 20.133 100.878 -21.429 +FEC O2B O2B O OC -1 18.519 102.284 -20.896 +FEC CAC CAC C CH2 0 17.512 107.882 -22.993 +FEC CBC CBC C CH2 0 16.305 106.956 -23.112 +FEC CGC CGC C C 0 15.763 106.447 -21.780 +FEC O1C O1C O O 0 16.344 105.480 -21.244 +FEC O2C O2C O OC -1 14.768 107.023 -21.292 +FEC CMC CMC C CH3 0 17.009 110.244 -25.003 +FEC C2D C2D C CR5 0 20.011 110.538 -29.482 +FEC C3D C3D C CR5 0 20.990 110.049 -30.293 +FEC CAD CAD C CH2 0 21.463 110.654 -31.592 +FEC CBD CBD C CH2 0 20.749 110.112 -32.828 +FEC CGD CGD C C 0 20.969 110.930 -34.097 +FEC O1D O1D O O 0 21.834 110.534 -34.907 +FEC O2D O2D O OC -1 20.274 111.954 -34.262 +FEC CMD CMD C CH3 0 19.210 111.790 -29.740 +FEC CMA CMA C CH3 0 24.782 106.351 -31.447 +FEC HBA1 HBA1 H H 0 27.012 105.118 -29.192 +FEC HBA2 HBA2 H H 0 26.456 104.563 -27.812 +FEC HAA1 HAA1 H H 0 24.920 103.192 -29.032 +FEC HAA2 HAA2 H H 0 25.433 103.829 -30.368 +FEC HHA HHA H H 0 22.815 108.313 -31.038 +FEC HHD HHD H H 0 18.414 110.507 -27.379 +FEC HHC HHC H H 0 19.359 105.880 -23.473 +FEC HHB HHB H H 0 23.854 103.756 -27.063 +FEC HMB1 HMB1 H H 0 23.404 102.124 -25.497 +FEC HMB2 HMB2 H H 0 22.657 101.907 -24.129 +FEC HMB3 HMB3 H H 0 23.954 102.813 -24.182 +FEC HAB1 HAB1 H H 0 20.619 104.396 -22.198 +FEC HAB2 HAB2 H H 0 21.633 103.210 -22.373 +FEC HBB1 HBB1 H H 0 19.899 102.059 -23.652 +FEC HBB2 HBB2 H H 0 18.901 103.191 -23.158 +FEC HAC1 HAC1 H H 0 17.215 108.740 -22.619 +FEC HAC2 HAC2 H H 0 18.136 107.501 -22.337 +FEC HBC1 HBC1 H H 0 16.554 106.181 -23.666 +FEC HBC2 HBC2 H H 0 15.584 107.436 -23.581 +FEC HMC1 HMC1 H H 0 16.254 109.934 -24.478 +FEC HMC2 HMC2 H H 0 16.682 110.532 -25.870 +FEC HMC3 HMC3 H H 0 17.427 110.995 -24.552 +FEC HAD1 HAD1 H H 0 22.427 110.495 -31.694 +FEC HAD2 HAD2 H H 0 21.354 111.628 -31.568 +FEC HBD1 HBD1 H H 0 19.782 110.075 -32.643 +FEC HBD2 HBD2 H H 0 21.054 109.190 -32.992 +FEC HMD1 HMD1 H H 0 19.790 112.495 -30.068 +FEC HMD2 HMD2 H H 0 18.790 112.097 -28.922 +FEC HMD3 HMD3 H H 0 18.524 111.606 -30.401 +FEC HMA1 HMA1 H H 0 24.290 106.950 -32.029 +FEC HMA2 HMA2 H H 0 24.897 105.505 -31.907 +FEC HMA3 HMA3 H H 0 25.653 106.735 -31.256 loop_ _chem_comp_tree.comp_id @@ -107,193 +108,279 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -FEC O2D n/a CGD START -FEC CGD O2D CBD . -FEC O1D CGD . . -FEC CBD CGD CAD . -FEC HBD1 CBD . . -FEC HBD2 CBD . . -FEC CAD CBD C3D . -FEC HAD1 CAD . . -FEC HAD2 CAD . . -FEC C3D CAD C2D . -FEC C4D C3D CHA . -FEC CHA C4D HHA . -FEC HHA CHA . . -FEC C2D C3D C1D . -FEC CMD C2D HMD1 . -FEC HMD3 CMD . . -FEC HMD2 CMD . . -FEC HMD1 CMD . . -FEC C1D C2D CHD . -FEC CHD C1D C4C . -FEC HHD CHD . . -FEC C4C CHD NC . -FEC NC C4C FE . -FEC C1C NC C2C . -FEC C2C C1C C3C . -FEC CAC C2C CBC . -FEC HAC1 CAC . . -FEC HAC2 CAC . . -FEC CBC CAC CGC . -FEC HBC1 CBC . . -FEC HBC2 CBC . . -FEC CGC CBC O1C . -FEC O2C CGC . . -FEC O1C CGC . . -FEC C3C C2C CMC . -FEC CMC C3C HMC1 . -FEC HMC3 CMC . . -FEC HMC2 CMC . . -FEC HMC1 CMC . . -FEC FE NC NA . -FEC ND FE . . -FEC NB FE C4B . -FEC C4B NB CHC . -FEC CHC C4B HHC . -FEC HHC CHC . . -FEC NA FE C4A . -FEC C1A NA C2A . -FEC C2A C1A CMA . -FEC CMA C2A HMA1 . -FEC HMA3 CMA . . -FEC HMA2 CMA . . -FEC HMA1 CMA . . -FEC C4A NA CHB . -FEC C3A C4A CAA . -FEC CAA C3A CBA . -FEC HAA1 CAA . . -FEC HAA2 CAA . . -FEC CBA CAA CGA . -FEC HBA1 CBA . . -FEC HBA2 CBA . . -FEC CGA CBA O1A . -FEC O2A CGA . . -FEC O1A CGA . . -FEC CHB C4A C1B . -FEC HHB CHB . . -FEC C1B CHB C2B . -FEC C2B C1B C3B . -FEC CMB C2B HMB1 . -FEC HMB3 CMB . . -FEC HMB2 CMB . . -FEC HMB1 CMB . . -FEC C3B C2B CAB . -FEC CAB C3B CBB . -FEC HAB1 CAB . . -FEC HAB2 CAB . . -FEC CBB CAB CGB . -FEC HBB1 CBB . . -FEC HBB2 CBB . . -FEC CGB CBB O2B . -FEC O1B CGB . . -FEC O2B CGB . END -FEC C3A C2A . ADD -FEC C1A CHA . ADD -FEC C4D ND . ADD -FEC ND C1D . ADD -FEC C4C C3C . ADD -FEC C1C CHC . ADD -FEC C4B C3B . ADD -FEC C1B NB . ADD +FEC O2D n/a CGD START +FEC CGD O2D CBD . +FEC O1D CGD . . +FEC CBD CGD CAD . +FEC HBD1 CBD . . +FEC HBD2 CBD . . +FEC CAD CBD C3D . +FEC HAD1 CAD . . +FEC HAD2 CAD . . +FEC C3D CAD C2D . +FEC C4D C3D CHA . +FEC CHA C4D HHA . +FEC HHA CHA . . +FEC C2D C3D C1D . +FEC CMD C2D HMD1 . +FEC HMD3 CMD . . +FEC HMD2 CMD . . +FEC HMD1 CMD . . +FEC C1D C2D CHD . +FEC CHD C1D C4C . +FEC HHD CHD . . +FEC C4C CHD NC . +FEC NC C4C FE . +FEC C1C NC C2C . +FEC C2C C1C C3C . +FEC CAC C2C CBC . +FEC HAC1 CAC . . +FEC HAC2 CAC . . +FEC CBC CAC CGC . +FEC HBC1 CBC . . +FEC HBC2 CBC . . +FEC CGC CBC O1C . +FEC O2C CGC . . +FEC O1C CGC . . +FEC C3C C2C CMC . +FEC CMC C3C HMC1 . +FEC HMC3 CMC . . +FEC HMC2 CMC . . +FEC HMC1 CMC . . +FEC FE NC NA . +FEC ND FE . . +FEC NB FE C4B . +FEC C4B NB CHC . +FEC CHC C4B HHC . +FEC HHC CHC . . +FEC NA FE C4A . +FEC C1A NA C2A . +FEC C2A C1A CMA . +FEC CMA C2A HMA1 . +FEC HMA3 CMA . . +FEC HMA2 CMA . . +FEC HMA1 CMA . . +FEC C4A NA CHB . +FEC C3A C4A CAA . +FEC CAA C3A CBA . +FEC HAA1 CAA . . +FEC HAA2 CAA . . +FEC CBA CAA CGA . +FEC HBA1 CBA . . +FEC HBA2 CBA . . +FEC CGA CBA O1A . +FEC O2A CGA . . +FEC O1A CGA . . +FEC CHB C4A C1B . +FEC HHB CHB . . +FEC C1B CHB C2B . +FEC C2B C1B C3B . +FEC CMB C2B HMB1 . +FEC HMB3 CMB . . +FEC HMB2 CMB . . +FEC HMB1 CMB . . +FEC C3B C2B CAB . +FEC CAB C3B CBB . +FEC HAB1 CAB . . +FEC HAB2 CAB . . +FEC CBB CAB CGB . +FEC HBB1 CBB . . +FEC HBB2 CBB . . +FEC CGB CBB O2B . +FEC O1B CGB . . +FEC O2B CGB . END +FEC C3A C2A . ADD +FEC C1A CHA . ADD +FEC C4D ND . ADD +FEC ND C1D . ADD +FEC C4C C3C . ADD +FEC C1C CHC . ADD +FEC C4B C3B . ADD +FEC C1B NB . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FEC O1A O(CCO) +FEC CGA C(CCHH)(O)2 +FEC O2A O(CCO) +FEC CBA C(CC[5a]HH)(COO)(H)2 +FEC CAA C(C[5a]C[5a]2)(CCHH)(H)2 +FEC C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +FEC C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +FEC C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FEC CHA C(C[5a]C[5a]N[5a])2(H) +FEC C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FEC ND N[5a](C[5a]C[5a]C)2{2|C<4>} +FEC C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FEC CHD C(C[5a]C[5a]N[5a])2(H) +FEC C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FEC C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +FEC C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +FEC C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FEC CHC C(C[5a]C[5a]N[5a])2(H) +FEC C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FEC C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +FEC C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +FEC C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FEC NB N[5a](C[5a]C[5a]C)2{2|C<4>} +FEC NA N[5a](C[5a]C[5a]C)2{2|C<4>} +FEC C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FEC CHB C(C[5a]C[5a]N[5a])2(H) +FEC NC N[5a](C[5a]C[5a]C)2{2|C<4>} +FEC CMB C(C[5a]C[5a]2)(H)3 +FEC CAB C(C[5a]C[5a]2)(CCHH)(H)2 +FEC CBB C(CC[5a]HH)(COO)(H)2 +FEC CGB C(CCHH)(O)2 +FEC O1B O(CCO) +FEC O2B O(CCO) +FEC CAC C(C[5a]C[5a]2)(CCHH)(H)2 +FEC CBC C(CC[5a]HH)(COO)(H)2 +FEC CGC C(CCHH)(O)2 +FEC O1C O(CCO) +FEC O2C O(CCO) +FEC CMC C(C[5a]C[5a]2)(H)3 +FEC C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +FEC C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +FEC CAD C(C[5a]C[5a]2)(CCHH)(H)2 +FEC CBD C(CC[5a]HH)(COO)(H)2 +FEC CGD C(CCHH)(O)2 +FEC O1D O(CCO) +FEC O2D O(CCO) +FEC CMD C(C[5a]C[5a]2)(H)3 +FEC CMA C(C[5a]C[5a]2)(H)3 +FEC HBA1 H(CCCH) +FEC HBA2 H(CCCH) +FEC HAA1 H(CC[5a]CH) +FEC HAA2 H(CC[5a]CH) +FEC HHA H(CC[5a]2) +FEC HHD H(CC[5a]2) +FEC HHC H(CC[5a]2) +FEC HHB H(CC[5a]2) +FEC HMB1 H(CC[5a]HH) +FEC HMB2 H(CC[5a]HH) +FEC HMB3 H(CC[5a]HH) +FEC HAB1 H(CC[5a]CH) +FEC HAB2 H(CC[5a]CH) +FEC HBB1 H(CCCH) +FEC HBB2 H(CCCH) +FEC HAC1 H(CC[5a]CH) +FEC HAC2 H(CC[5a]CH) +FEC HBC1 H(CCCH) +FEC HBC2 H(CCCH) +FEC HMC1 H(CC[5a]HH) +FEC HMC2 H(CC[5a]HH) +FEC HMC3 H(CC[5a]HH) +FEC HAD1 H(CC[5a]CH) +FEC HAD2 H(CC[5a]CH) +FEC HBD1 H(CCCH) +FEC HBD2 H(CCCH) +FEC HMD1 H(CC[5a]HH) +FEC HMD2 H(CC[5a]HH) +FEC HMD3 H(CC[5a]HH) +FEC HMA1 H(CC[5a]HH) +FEC HMA2 H(CC[5a]HH) +FEC HMA3 H(CC[5a]HH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FEC O1A CGA deloc 1.250 0.020 1.250 0.020 -FEC O2A CGA deloc 1.250 0.020 1.250 0.020 -FEC CGA CBA single 1.510 0.020 1.510 0.020 -FEC CBA CAA single 1.524 0.020 1.524 0.020 -FEC HBA1 CBA single 1.089 0.010 0.989 0.005 -FEC HBA2 CBA single 1.089 0.010 0.989 0.005 -FEC CAA C3A single 1.510 0.020 1.510 0.020 -FEC HAA1 CAA single 1.089 0.010 0.989 0.005 -FEC HAA2 CAA single 1.089 0.010 0.989 0.005 -FEC C3A C2A double 1.490 0.020 1.490 0.020 -FEC C3A C4A single 1.490 0.020 1.490 0.020 -FEC C2A C1A single 1.490 0.020 1.490 0.020 -FEC CMA C2A single 1.506 0.020 1.506 0.020 -FEC C1A CHA double 1.483 0.020 1.483 0.020 -FEC C1A NA single 1.337 0.020 1.337 0.020 -FEC CHA C4D single 1.483 0.020 1.483 0.020 -FEC HHA CHA single 1.082 0.013 0.975 0.010 -FEC C4D ND double 1.455 0.020 1.455 0.020 -FEC C4D C3D single 1.490 0.020 1.490 0.020 -FEC ND C1D single 1.455 0.020 1.455 0.020 -FEC ND FE single 1.945 0.020 1.945 0.020 -FEC CHD C1D double 1.483 0.020 1.483 0.020 -FEC C1D C2D single 1.490 0.020 1.490 0.020 -FEC C4C CHD single 1.483 0.020 1.483 0.020 -FEC HHD CHD single 1.082 0.013 0.975 0.010 -FEC C4C C3C double 1.490 0.020 1.490 0.020 -FEC NC C4C single 1.337 0.020 1.337 0.020 -FEC C3C C2C single 1.490 0.020 1.490 0.020 -FEC CMC C3C single 1.506 0.020 1.506 0.020 -FEC C2C C1C double 1.490 0.020 1.490 0.020 -FEC CAC C2C single 1.510 0.020 1.510 0.020 -FEC C1C CHC single 1.483 0.020 1.483 0.020 -FEC C1C NC single 1.337 0.020 1.337 0.020 -FEC CHC C4B double 1.483 0.020 1.483 0.020 -FEC HHC CHC single 1.082 0.013 0.975 0.010 -FEC C4B C3B single 1.490 0.020 1.490 0.020 -FEC C4B NB single 1.337 0.020 1.337 0.020 -FEC C3B C2B double 1.490 0.020 1.490 0.020 -FEC CAB C3B single 1.510 0.020 1.510 0.020 -FEC C2B C1B single 1.490 0.020 1.490 0.020 -FEC CMB C2B single 1.506 0.020 1.506 0.020 -FEC C1B NB double 1.337 0.020 1.337 0.020 -FEC C1B CHB single 1.483 0.020 1.483 0.020 -FEC NB FE single 2.090 0.020 2.090 0.020 -FEC NA FE single 2.090 0.020 2.090 0.020 -FEC FE NC single 2.090 0.020 2.090 0.020 -FEC C4A NA single 1.337 0.020 1.337 0.020 -FEC CHB C4A double 1.483 0.020 1.483 0.020 -FEC HHB CHB single 1.082 0.013 0.975 0.010 -FEC HMB1 CMB single 1.089 0.010 0.989 0.005 -FEC HMB2 CMB single 1.089 0.010 0.989 0.005 -FEC HMB3 CMB single 1.089 0.010 0.989 0.005 -FEC CBB CAB single 1.524 0.020 1.524 0.020 -FEC HAB1 CAB single 1.089 0.010 0.989 0.005 -FEC HAB2 CAB single 1.089 0.010 0.989 0.005 -FEC CGB CBB single 1.510 0.020 1.510 0.020 -FEC HBB1 CBB single 1.089 0.010 0.989 0.005 -FEC HBB2 CBB single 1.089 0.010 0.989 0.005 -FEC O1B CGB deloc 1.250 0.020 1.250 0.020 -FEC O2B CGB deloc 1.250 0.020 1.250 0.020 -FEC CBC CAC single 1.524 0.020 1.524 0.020 -FEC HAC1 CAC single 1.089 0.010 0.989 0.005 -FEC HAC2 CAC single 1.089 0.010 0.989 0.005 -FEC CGC CBC single 1.510 0.020 1.510 0.020 -FEC HBC1 CBC single 1.089 0.010 0.989 0.005 -FEC HBC2 CBC single 1.089 0.010 0.989 0.005 -FEC O1C CGC deloc 1.250 0.020 1.250 0.020 -FEC O2C CGC deloc 1.250 0.020 1.250 0.020 -FEC HMC1 CMC single 1.089 0.010 0.989 0.005 -FEC HMC2 CMC single 1.089 0.010 0.989 0.005 -FEC HMC3 CMC single 1.089 0.010 0.989 0.005 -FEC C2D C3D double 1.490 0.020 1.490 0.020 -FEC CMD C2D single 1.506 0.020 1.506 0.020 -FEC C3D CAD single 1.510 0.020 1.510 0.020 -FEC CAD CBD single 1.524 0.020 1.524 0.020 -FEC HAD1 CAD single 1.089 0.010 0.989 0.005 -FEC HAD2 CAD single 1.089 0.010 0.989 0.005 -FEC CBD CGD single 1.510 0.020 1.510 0.020 -FEC HBD1 CBD single 1.089 0.010 0.989 0.005 -FEC HBD2 CBD single 1.089 0.010 0.989 0.005 -FEC O1D CGD deloc 1.250 0.020 1.250 0.020 -FEC CGD O2D deloc 1.250 0.020 1.250 0.020 -FEC HMD1 CMD single 1.089 0.010 0.989 0.005 -FEC HMD2 CMD single 1.089 0.010 0.989 0.005 -FEC HMD3 CMD single 1.089 0.010 0.989 0.005 -FEC HMA1 CMA single 1.089 0.010 0.989 0.005 -FEC HMA2 CMA single 1.089 0.010 0.989 0.005 -FEC HMA3 CMA single 1.089 0.010 0.989 0.005 +FEC ND FE SINGLE n 1.91 0.04 1.91 0.04 +FEC NB FE SINGLE n 1.91 0.04 1.91 0.04 +FEC FE NA SINGLE n 1.91 0.04 1.91 0.04 +FEC FE NC SINGLE n 1.91 0.04 1.91 0.04 +FEC O1A CGA SINGLE n 1.249 0.0161 1.249 0.0161 +FEC CGA O2A DOUBLE n 1.249 0.0161 1.249 0.0161 +FEC CGA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +FEC CBA CAA SINGLE n 1.526 0.0100 1.526 0.0100 +FEC CAA C3A SINGLE n 1.502 0.0100 1.502 0.0100 +FEC C3A C2A DOUBLE y 1.361 0.0149 1.361 0.0149 +FEC C3A C4A SINGLE y 1.374 0.0147 1.374 0.0147 +FEC C2A C1A SINGLE y 1.361 0.0165 1.361 0.0165 +FEC C2A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +FEC C1A CHA DOUBLE n 1.393 0.0200 1.393 0.0200 +FEC C1A NA SINGLE y 1.350 0.0200 1.350 0.0200 +FEC CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +FEC C4D ND DOUBLE y 1.350 0.0200 1.350 0.0200 +FEC C4D C3D SINGLE y 1.374 0.0147 1.374 0.0147 +FEC ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +FEC C1D CHD DOUBLE n 1.393 0.0200 1.393 0.0200 +FEC C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +FEC CHD C4C SINGLE n 1.393 0.0200 1.393 0.0200 +FEC C4C C3C DOUBLE y 1.361 0.0165 1.361 0.0165 +FEC C4C NC SINGLE y 1.350 0.0200 1.350 0.0200 +FEC C3C C2C SINGLE y 1.361 0.0149 1.361 0.0149 +FEC C3C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +FEC C2C C1C DOUBLE y 1.374 0.0147 1.374 0.0147 +FEC C2C CAC SINGLE n 1.502 0.0100 1.502 0.0100 +FEC C1C CHC SINGLE n 1.393 0.0200 1.393 0.0200 +FEC C1C NC SINGLE y 1.350 0.0200 1.350 0.0200 +FEC CHC C4B DOUBLE n 1.393 0.0200 1.393 0.0200 +FEC C4B C3B SINGLE y 1.374 0.0147 1.374 0.0147 +FEC C4B NB SINGLE y 1.350 0.0200 1.350 0.0200 +FEC C3B C2B DOUBLE y 1.361 0.0149 1.361 0.0149 +FEC C3B CAB SINGLE n 1.502 0.0100 1.502 0.0100 +FEC C2B C1B SINGLE y 1.361 0.0165 1.361 0.0165 +FEC C2B CMB SINGLE n 1.501 0.0106 1.501 0.0106 +FEC C1B NB DOUBLE y 1.350 0.0200 1.350 0.0200 +FEC C1B CHB SINGLE n 1.393 0.0200 1.393 0.0200 +FEC NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +FEC C4A CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +FEC CAB CBB SINGLE n 1.526 0.0100 1.526 0.0100 +FEC CBB CGB SINGLE n 1.526 0.0100 1.526 0.0100 +FEC CGB O1B DOUBLE n 1.249 0.0161 1.249 0.0161 +FEC CGB O2B SINGLE n 1.249 0.0161 1.249 0.0161 +FEC CAC CBC SINGLE n 1.526 0.0100 1.526 0.0100 +FEC CBC CGC SINGLE n 1.526 0.0100 1.526 0.0100 +FEC CGC O1C DOUBLE n 1.249 0.0161 1.249 0.0161 +FEC CGC O2C SINGLE n 1.249 0.0161 1.249 0.0161 +FEC C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +FEC C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +FEC C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +FEC CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +FEC CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +FEC CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +FEC CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +FEC CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +FEC CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +FEC CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +FEC CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +FEC CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +FEC CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +FEC CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +FEC CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +FEC CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +FEC CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +FEC CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +FEC CAB HAB1 SINGLE n 1.092 0.0100 0.983 0.0149 +FEC CAB HAB2 SINGLE n 1.092 0.0100 0.983 0.0149 +FEC CBB HBB1 SINGLE n 1.092 0.0100 0.985 0.0125 +FEC CBB HBB2 SINGLE n 1.092 0.0100 0.985 0.0125 +FEC CAC HAC1 SINGLE n 1.092 0.0100 0.983 0.0149 +FEC CAC HAC2 SINGLE n 1.092 0.0100 0.983 0.0149 +FEC CBC HBC1 SINGLE n 1.092 0.0100 0.985 0.0125 +FEC CBC HBC2 SINGLE n 1.092 0.0100 0.985 0.0125 +FEC CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +FEC CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +FEC CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +FEC CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +FEC CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +FEC CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +FEC CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 +FEC CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +FEC CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +FEC CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +FEC CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +FEC CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +FEC CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 loop_ _chem_comp_angle.comp_id @@ -302,168 +389,168 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FEC O2D CGD O1D 123.000 3.000 -FEC O2D CGD CBD 118.500 3.000 -FEC O1D CGD CBD 118.500 3.000 -FEC CGD CBD HBD1 109.470 3.000 -FEC CGD CBD HBD2 109.470 3.000 -FEC CGD CBD CAD 109.470 3.000 -FEC HBD1 CBD HBD2 107.900 3.000 -FEC HBD1 CBD CAD 109.470 3.000 -FEC HBD2 CBD CAD 109.470 3.000 -FEC CBD CAD HAD1 109.470 3.000 -FEC CBD CAD HAD2 109.470 3.000 -FEC CBD CAD C3D 109.470 3.000 -FEC HAD1 CAD HAD2 107.900 3.000 -FEC HAD1 CAD C3D 109.470 3.000 -FEC HAD2 CAD C3D 109.470 3.000 -FEC CAD C3D C4D 126.000 3.000 -FEC CAD C3D C2D 126.000 3.000 -FEC C4D C3D C2D 108.000 3.000 -FEC C3D C4D CHA 117.000 3.000 -FEC C3D C4D ND 108.000 3.000 -FEC CHA C4D ND 108.000 3.000 -FEC C4D CHA HHA 120.000 3.000 -FEC C4D CHA C1A 120.000 3.000 -FEC HHA CHA C1A 120.000 3.000 -FEC C3D C2D CMD 126.000 3.000 -FEC C3D C2D C1D 108.000 3.000 -FEC CMD C2D C1D 126.000 3.000 -FEC C2D CMD HMD3 109.470 3.000 -FEC C2D CMD HMD2 109.470 3.000 -FEC C2D CMD HMD1 109.470 3.000 -FEC HMD3 CMD HMD2 109.470 3.000 -FEC HMD3 CMD HMD1 109.470 3.000 -FEC HMD2 CMD HMD1 109.470 3.000 -FEC C2D C1D CHD 117.000 3.000 -FEC C2D C1D ND 108.000 3.000 -FEC CHD C1D ND 108.000 3.000 -FEC C1D CHD HHD 120.000 3.000 -FEC C1D CHD C4C 120.000 3.000 -FEC HHD CHD C4C 120.000 3.000 -FEC CHD C4C NC 108.000 3.000 -FEC CHD C4C C3C 117.000 3.000 -FEC NC C4C C3C 108.000 3.000 -FEC C4C NC C1C 108.000 3.000 -FEC C4C NC FE 126.000 3.000 -FEC C1C NC FE 126.000 3.000 -FEC NC C1C C2C 108.000 3.000 -FEC NC C1C CHC 108.000 3.000 -FEC C2C C1C CHC 117.000 3.000 -FEC C1C C2C CAC 126.000 3.000 -FEC C1C C2C C3C 108.000 3.000 -FEC CAC C2C C3C 126.000 3.000 -FEC C2C CAC HAC1 109.470 3.000 -FEC C2C CAC HAC2 109.470 3.000 -FEC C2C CAC CBC 109.470 3.000 -FEC HAC1 CAC HAC2 107.900 3.000 -FEC HAC1 CAC CBC 109.470 3.000 -FEC HAC2 CAC CBC 109.470 3.000 -FEC CAC CBC HBC1 109.470 3.000 -FEC CAC CBC HBC2 109.470 3.000 -FEC CAC CBC CGC 109.470 3.000 -FEC HBC1 CBC HBC2 107.900 3.000 -FEC HBC1 CBC CGC 109.470 3.000 -FEC HBC2 CBC CGC 109.470 3.000 -FEC CBC CGC O2C 118.500 3.000 -FEC CBC CGC O1C 118.500 3.000 -FEC O2C CGC O1C 123.000 3.000 -FEC C2C C3C CMC 126.000 3.000 -FEC C2C C3C C4C 108.000 3.000 -FEC CMC C3C C4C 126.000 3.000 -FEC C3C CMC HMC3 109.470 3.000 -FEC C3C CMC HMC2 109.470 3.000 -FEC C3C CMC HMC1 109.470 3.000 -FEC HMC3 CMC HMC2 109.470 3.000 -FEC HMC3 CMC HMC1 109.470 3.000 -FEC HMC2 CMC HMC1 109.470 3.000 -FEC NC FE ND 90.000 3.000 -FEC NC FE NB 90.000 3.000 -FEC NC FE NA 180.000 3.000 -FEC ND FE NB 180.000 3.000 -FEC ND FE NA 90.000 3.000 -FEC NB FE NA 90.000 3.000 -FEC FE ND C4D 109.500 3.000 -FEC FE ND C1D 109.500 3.000 -FEC C4D ND C1D 109.500 3.000 -FEC FE NB C4B 126.000 3.000 -FEC FE NB C1B 126.000 3.000 -FEC C4B NB C1B 108.000 3.000 -FEC NB C4B CHC 108.000 3.000 -FEC NB C4B C3B 108.000 3.000 -FEC CHC C4B C3B 117.000 3.000 -FEC C4B CHC HHC 120.000 3.000 -FEC C4B CHC C1C 120.000 3.000 -FEC HHC CHC C1C 120.000 3.000 -FEC FE NA C1A 126.000 3.000 -FEC FE NA C4A 126.000 3.000 -FEC C1A NA C4A 108.000 3.000 -FEC NA C1A C2A 108.000 3.000 -FEC NA C1A CHA 108.000 3.000 -FEC C2A C1A CHA 117.000 3.000 -FEC C1A C2A CMA 126.000 3.000 -FEC C1A C2A C3A 108.000 3.000 -FEC CMA C2A C3A 126.000 3.000 -FEC C2A CMA HMA3 109.470 3.000 -FEC C2A CMA HMA2 109.470 3.000 -FEC C2A CMA HMA1 109.470 3.000 -FEC HMA3 CMA HMA2 109.470 3.000 -FEC HMA3 CMA HMA1 109.470 3.000 -FEC HMA2 CMA HMA1 109.470 3.000 -FEC NA C4A C3A 108.000 3.000 -FEC NA C4A CHB 108.000 3.000 -FEC C3A C4A CHB 117.000 3.000 -FEC C4A C3A CAA 126.000 3.000 -FEC C4A C3A C2A 108.000 3.000 -FEC CAA C3A C2A 126.000 3.000 -FEC C3A CAA HAA1 109.470 3.000 -FEC C3A CAA HAA2 109.470 3.000 -FEC C3A CAA CBA 109.470 3.000 -FEC HAA1 CAA HAA2 107.900 3.000 -FEC HAA1 CAA CBA 109.470 3.000 -FEC HAA2 CAA CBA 109.470 3.000 -FEC CAA CBA HBA1 109.470 3.000 -FEC CAA CBA HBA2 109.470 3.000 -FEC CAA CBA CGA 109.470 3.000 -FEC HBA1 CBA HBA2 107.900 3.000 -FEC HBA1 CBA CGA 109.470 3.000 -FEC HBA2 CBA CGA 109.470 3.000 -FEC CBA CGA O2A 118.500 3.000 -FEC CBA CGA O1A 118.500 3.000 -FEC O2A CGA O1A 123.000 3.000 -FEC C4A CHB HHB 120.000 3.000 -FEC C4A CHB C1B 120.000 3.000 -FEC HHB CHB C1B 120.000 3.000 -FEC CHB C1B C2B 117.000 3.000 -FEC CHB C1B NB 108.000 3.000 -FEC C2B C1B NB 108.000 3.000 -FEC C1B C2B CMB 126.000 3.000 -FEC C1B C2B C3B 108.000 3.000 -FEC CMB C2B C3B 126.000 3.000 -FEC C2B CMB HMB3 109.470 3.000 -FEC C2B CMB HMB2 109.470 3.000 -FEC C2B CMB HMB1 109.470 3.000 -FEC HMB3 CMB HMB2 109.470 3.000 -FEC HMB3 CMB HMB1 109.470 3.000 -FEC HMB2 CMB HMB1 109.470 3.000 -FEC C2B C3B CAB 126.000 3.000 -FEC C2B C3B C4B 108.000 3.000 -FEC CAB C3B C4B 126.000 3.000 -FEC C3B CAB HAB1 109.470 3.000 -FEC C3B CAB HAB2 109.470 3.000 -FEC C3B CAB CBB 109.470 3.000 -FEC HAB1 CAB HAB2 107.900 3.000 -FEC HAB1 CAB CBB 109.470 3.000 -FEC HAB2 CAB CBB 109.470 3.000 -FEC CAB CBB HBB1 109.470 3.000 -FEC CAB CBB HBB2 109.470 3.000 -FEC CAB CBB CGB 109.470 3.000 -FEC HBB1 CBB HBB2 107.900 3.000 -FEC HBB1 CBB CGB 109.470 3.000 -FEC HBB2 CBB CGB 109.470 3.000 -FEC CBB CGB O1B 118.500 3.000 -FEC CBB CGB O2B 118.500 3.000 -FEC O1B CGB O2B 123.000 3.000 +FEC FE ND C4D 127.3755 5.0 +FEC FE ND C1D 127.3755 5.0 +FEC FE NB C4B 127.3755 5.0 +FEC FE NB C1B 127.3755 5.0 +FEC FE NA C1A 127.3755 5.0 +FEC FE NA C4A 127.3755 5.0 +FEC FE NC C4C 127.3755 5.0 +FEC FE NC C1C 127.3755 5.0 +FEC O1A CGA O2A 124.063 1.82 +FEC O1A CGA CBA 117.968 3.00 +FEC O2A CGA CBA 117.968 3.00 +FEC CGA CBA CAA 114.716 3.00 +FEC CGA CBA HBA1 108.586 1.50 +FEC CGA CBA HBA2 108.586 1.50 +FEC CAA CBA HBA1 108.790 1.50 +FEC CAA CBA HBA2 108.790 1.50 +FEC HBA1 CBA HBA2 107.505 1.50 +FEC CBA CAA C3A 113.932 3.00 +FEC CBA CAA HAA1 108.631 1.50 +FEC CBA CAA HAA2 108.631 1.50 +FEC C3A CAA HAA1 109.001 1.50 +FEC C3A CAA HAA2 109.001 1.50 +FEC HAA1 CAA HAA2 107.419 2.31 +FEC CAA C3A C2A 125.990 1.50 +FEC CAA C3A C4A 125.377 3.00 +FEC C2A C3A C4A 108.632 3.00 +FEC C3A C2A C1A 108.632 3.00 +FEC C3A C2A CMA 124.744 3.00 +FEC C1A C2A CMA 126.624 1.50 +FEC C2A C1A CHA 128.506 3.00 +FEC C2A C1A NA 108.743 1.50 +FEC CHA C1A NA 122.751 3.00 +FEC C1A CHA C4D 124.237 3.00 +FEC C1A CHA HHA 117.882 3.00 +FEC C4D CHA HHA 117.882 3.00 +FEC CHA C4D ND 122.751 3.00 +FEC CHA C4D C3D 128.506 3.00 +FEC ND C4D C3D 108.743 1.50 +FEC C4D ND C1D 105.249 3.00 +FEC ND C1D CHD 122.751 3.00 +FEC ND C1D C2D 108.743 1.50 +FEC CHD C1D C2D 128.506 3.00 +FEC C1D CHD C4C 124.237 3.00 +FEC C1D CHD HHD 117.882 3.00 +FEC C4C CHD HHD 117.882 3.00 +FEC CHD C4C C3C 128.506 3.00 +FEC CHD C4C NC 122.751 3.00 +FEC C3C C4C NC 108.743 1.50 +FEC C4C C3C C2C 108.632 3.00 +FEC C4C C3C CMC 126.624 1.50 +FEC C2C C3C CMC 124.744 3.00 +FEC C3C C2C C1C 108.632 3.00 +FEC C3C C2C CAC 125.990 1.50 +FEC C1C C2C CAC 125.377 3.00 +FEC C2C C1C CHC 128.506 3.00 +FEC C2C C1C NC 108.743 1.50 +FEC CHC C1C NC 122.751 3.00 +FEC C1C CHC C4B 124.237 3.00 +FEC C1C CHC HHC 117.882 3.00 +FEC C4B CHC HHC 117.882 3.00 +FEC CHC C4B C3B 128.506 3.00 +FEC CHC C4B NB 122.751 3.00 +FEC C3B C4B NB 108.743 1.50 +FEC C4B C3B C2B 108.632 3.00 +FEC C4B C3B CAB 125.377 3.00 +FEC C2B C3B CAB 125.990 1.50 +FEC C3B C2B C1B 108.632 3.00 +FEC C3B C2B CMB 124.744 3.00 +FEC C1B C2B CMB 126.624 1.50 +FEC C2B C1B NB 108.743 1.50 +FEC C2B C1B CHB 128.506 3.00 +FEC NB C1B CHB 122.751 3.00 +FEC C4B NB C1B 105.249 3.00 +FEC C1A NA C4A 105.249 3.00 +FEC C3A C4A NA 108.743 1.50 +FEC C3A C4A CHB 128.506 3.00 +FEC NA C4A CHB 122.751 3.00 +FEC C1B CHB C4A 124.237 3.00 +FEC C1B CHB HHB 117.882 3.00 +FEC C4A CHB HHB 117.882 3.00 +FEC C4C NC C1C 105.249 3.00 +FEC C2B CMB HMB1 109.572 1.50 +FEC C2B CMB HMB2 109.572 1.50 +FEC C2B CMB HMB3 109.572 1.50 +FEC HMB1 CMB HMB2 109.322 1.87 +FEC HMB1 CMB HMB3 109.322 1.87 +FEC HMB2 CMB HMB3 109.322 1.87 +FEC C3B CAB CBB 113.932 3.00 +FEC C3B CAB HAB1 109.001 1.50 +FEC C3B CAB HAB2 109.001 1.50 +FEC CBB CAB HAB1 108.631 1.50 +FEC CBB CAB HAB2 108.631 1.50 +FEC HAB1 CAB HAB2 107.419 2.31 +FEC CAB CBB CGB 114.716 3.00 +FEC CAB CBB HBB1 108.790 1.50 +FEC CAB CBB HBB2 108.790 1.50 +FEC CGB CBB HBB1 108.586 1.50 +FEC CGB CBB HBB2 108.586 1.50 +FEC HBB1 CBB HBB2 107.505 1.50 +FEC CBB CGB O1B 117.968 3.00 +FEC CBB CGB O2B 117.968 3.00 +FEC O1B CGB O2B 124.063 1.82 +FEC C2C CAC CBC 113.932 3.00 +FEC C2C CAC HAC1 109.001 1.50 +FEC C2C CAC HAC2 109.001 1.50 +FEC CBC CAC HAC1 108.631 1.50 +FEC CBC CAC HAC2 108.631 1.50 +FEC HAC1 CAC HAC2 107.419 2.31 +FEC CAC CBC CGC 114.716 3.00 +FEC CAC CBC HBC1 108.790 1.50 +FEC CAC CBC HBC2 108.790 1.50 +FEC CGC CBC HBC1 108.586 1.50 +FEC CGC CBC HBC2 108.586 1.50 +FEC HBC1 CBC HBC2 107.505 1.50 +FEC CBC CGC O1C 117.968 3.00 +FEC CBC CGC O2C 117.968 3.00 +FEC O1C CGC O2C 124.063 1.82 +FEC C3C CMC HMC1 109.572 1.50 +FEC C3C CMC HMC2 109.572 1.50 +FEC C3C CMC HMC3 109.572 1.50 +FEC HMC1 CMC HMC2 109.322 1.87 +FEC HMC1 CMC HMC3 109.322 1.87 +FEC HMC2 CMC HMC3 109.322 1.87 +FEC C1D C2D C3D 108.632 3.00 +FEC C1D C2D CMD 126.624 1.50 +FEC C3D C2D CMD 124.744 3.00 +FEC C4D C3D C2D 108.632 3.00 +FEC C4D C3D CAD 125.377 3.00 +FEC C2D C3D CAD 125.990 1.50 +FEC C3D CAD CBD 113.932 3.00 +FEC C3D CAD HAD1 109.001 1.50 +FEC C3D CAD HAD2 109.001 1.50 +FEC CBD CAD HAD1 108.631 1.50 +FEC CBD CAD HAD2 108.631 1.50 +FEC HAD1 CAD HAD2 107.419 2.31 +FEC CAD CBD CGD 114.716 3.00 +FEC CAD CBD HBD1 108.790 1.50 +FEC CAD CBD HBD2 108.790 1.50 +FEC CGD CBD HBD1 108.586 1.50 +FEC CGD CBD HBD2 108.586 1.50 +FEC HBD1 CBD HBD2 107.505 1.50 +FEC CBD CGD O1D 117.968 3.00 +FEC CBD CGD O2D 117.968 3.00 +FEC O1D CGD O2D 124.063 1.82 +FEC C2D CMD HMD1 109.572 1.50 +FEC C2D CMD HMD2 109.572 1.50 +FEC C2D CMD HMD3 109.572 1.50 +FEC HMD1 CMD HMD2 109.322 1.87 +FEC HMD1 CMD HMD3 109.322 1.87 +FEC HMD2 CMD HMD3 109.322 1.87 +FEC C2A CMA HMA1 109.572 1.50 +FEC C2A CMA HMA2 109.572 1.50 +FEC C2A CMA HMA3 109.572 1.50 +FEC HMA1 CMA HMA2 109.322 1.87 +FEC HMA1 CMA HMA3 109.322 1.87 +FEC HMA2 CMA HMA3 109.322 1.87 +FEC ND FE NA 87.11 4.03 +FEC ND FE NC 87.11 4.03 +FEC ND FE NB 154.35 6.61 +FEC NA FE NC 154.35 6.61 +FEC NA FE NB 87.11 4.03 +FEC NC FE NB 87.11 4.03 loop_ _chem_comp_tor.comp_id @@ -475,146 +562,174 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FEC var_1 O2D CGD CBD CAD -48.467 20.000 3 -FEC var_2 CGD CBD CAD C3D 153.386 20.000 3 -FEC var_3 CBD CAD C3D C2D -89.169 20.000 2 -FEC CONST_1 CAD C3D C4D CHA 0.000 0.000 0 -FEC CONST_2 C3D C4D ND FE 180.000 0.000 0 -FEC var_4 C3D C4D CHA C1A 180.000 20.000 1 -FEC CONST_3 CAD C3D C2D C1D 180.000 0.000 0 -FEC var_5 C3D C2D CMD HMD1 0.020 20.000 1 -FEC CONST_4 C3D C2D C1D CHD 180.000 0.000 0 -FEC var_6 C2D C1D CHD C4C 180.000 20.000 1 -FEC var_7 C1D CHD C4C NC 0.000 20.000 1 -FEC CONST_5 CHD C4C C3C C2C 180.000 0.000 0 -FEC CONST_6 CHD C4C NC FE 0.000 0.000 0 -FEC CONST_7 C4C NC C1C C2C 0.000 0.000 0 -FEC var_8 NC C1C CHC C4B 0.000 20.000 1 -FEC CONST_8 NC C1C C2C C3C 0.000 0.000 0 -FEC var_9 C1C C2C CAC CBC -42.835 20.000 2 -FEC var_10 C2C CAC CBC CGC 172.780 20.000 3 -FEC var_11 CAC CBC CGC O1C -25.632 20.000 3 -FEC CONST_9 C1C C2C C3C CMC 180.000 0.000 0 -FEC var_12 C2C C3C CMC HMC1 -4.005 20.000 1 -FEC var_13 C4C NC FE ND 0.000 20.000 1 -FEC var_14 C1D ND FE NC 0.000 20.000 1 -FEC CONST_10 FE ND C1D C2D 180.000 0.000 0 -FEC var_15 C4B NB FE NC 0.000 20.000 1 -FEC CONST_11 FE NB C4B CHC 0.000 0.000 0 -FEC CONST_12 NB C4B C3B C2B 0.000 0.000 0 -FEC var_16 NB C4B CHC C1C 0.000 20.000 1 -FEC var_17 C1A NA FE ND 0.000 20.000 1 -FEC CONST_13 FE NA C1A C2A 180.000 0.000 0 -FEC var_18 NA C1A CHA C4D 0.000 20.000 1 -FEC CONST_14 NA C1A C2A CMA 180.000 0.000 0 -FEC var_19 C1A C2A CMA HMA1 -0.132 20.000 1 -FEC CONST_15 FE NA C4A CHB 0.000 0.000 0 -FEC CONST_16 NA C4A C3A CAA 180.000 0.000 0 -FEC CONST_17 C4A C3A C2A C1A 0.000 0.000 0 -FEC var_20 C4A C3A CAA CBA -78.283 20.000 2 -FEC var_21 C3A CAA CBA CGA -164.422 20.000 3 -FEC var_22 CAA CBA CGA O1A 113.280 20.000 3 -FEC var_23 NA C4A CHB C1B 0.000 20.000 1 -FEC var_24 C4A CHB C1B C2B 180.000 20.000 1 -FEC CONST_18 CHB C1B NB FE 0.000 0.000 0 -FEC CONST_19 CHB C1B C2B C3B 180.000 0.000 0 -FEC var_25 C1B C2B CMB HMB1 1.254 20.000 1 -FEC CONST_20 C1B C2B C3B CAB 180.000 0.000 0 -FEC var_26 C2B C3B CAB CBB -75.485 20.000 2 -FEC var_27 C3B CAB CBB CGB 164.640 20.000 3 -FEC var_28 CAB CBB CGB O2B 158.805 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -FEC chir_02 FE NC NA ND cross2 +FEC const_0 CHD C1D ND C4D 180.000 0.0 1 +FEC sp2_sp2_1 ND C1D CHD C4C 0.000 5.0 2 +FEC const_1 CHD C1D C2D CMD 0.000 0.0 1 +FEC sp2_sp2_2 C3C C4C CHD C1D 180.000 5.0 2 +FEC const_2 CMC C3C C4C CHD 0.000 0.0 1 +FEC const_3 CHD C4C NC C1C 180.000 0.0 1 +FEC const_4 CAC C2C C3C CMC 0.000 0.0 1 +FEC sp2_sp3_1 C4C C3C CMC HMC1 150.000 20.0 6 +FEC const_5 CHC C1C C2C CAC 0.000 0.0 1 +FEC sp2_sp3_2 C3C C2C CAC CBC -90.000 20.0 6 +FEC sp2_sp2_3 C2C C1C CHC C4B 180.000 5.0 2 +FEC const_6 CHC C1C NC C4C 180.000 0.0 1 +FEC sp2_sp2_4 C3B C4B CHC C1C 180.000 5.0 2 +FEC const_7 CAB C3B C4B CHC 0.000 0.0 1 +FEC const_8 CHC C4B NB C1B 180.000 0.0 1 +FEC const_9 CMB C2B C3B CAB 0.000 0.0 1 +FEC sp2_sp3_3 C4B C3B CAB CBB -90.000 20.0 6 +FEC sp2_sp3_4 O1A CGA CBA CAA 120.000 20.0 6 +FEC const_10 CHB C1B C2B CMB 0.000 0.0 1 +FEC sp2_sp3_5 C3B C2B CMB HMB1 150.000 20.0 6 +FEC const_11 CHB C1B NB C4B 180.000 0.0 1 +FEC sp2_sp2_5 C2B C1B CHB C4A 180.000 5.0 2 +FEC const_12 CHB C4A NA C1A 180.000 0.0 1 +FEC sp2_sp2_6 C3A C4A CHB C1B 180.000 5.0 2 +FEC sp3_sp3_1 C3B CAB CBB CGB 180.000 10.0 3 +FEC sp2_sp3_6 O1B CGB CBB CAB 120.000 20.0 6 +FEC sp3_sp3_2 C2C CAC CBC CGC 180.000 10.0 3 +FEC sp2_sp3_7 O1C CGC CBC CAC 120.000 20.0 6 +FEC const_13 CMD C2D C3D CAD 0.000 0.0 1 +FEC sp2_sp3_8 C1D C2D CMD HMD1 150.000 20.0 6 +FEC sp3_sp3_3 C3A CAA CBA CGA 180.000 10.0 3 +FEC sp2_sp3_9 C4D C3D CAD CBD -90.000 20.0 6 +FEC sp3_sp3_4 C3D CAD CBD CGD 180.000 10.0 3 +FEC sp2_sp3_10 O1D CGD CBD CAD 120.000 20.0 6 +FEC sp2_sp3_11 C2A C3A CAA CBA -90.000 20.0 6 +FEC const_14 CAA C3A C4A CHB 0.000 0.0 1 +FEC const_15 CMA C2A C3A CAA 0.000 0.0 1 +FEC sp2_sp3_12 C3A C2A CMA HMA1 150.000 20.0 6 +FEC const_16 CHA C1A C2A CMA 0.000 0.0 1 +FEC const_17 CHA C1A NA C4A 180.000 0.0 1 +FEC sp2_sp2_7 C2A C1A CHA C4D 180.000 5.0 2 +FEC sp2_sp2_8 ND C4D CHA C1A 0.000 5.0 2 +FEC const_18 CHA C4D ND C1D 180.000 0.0 1 +FEC const_19 CAD C3D C4D CHA 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -FEC plan-1 CGA 0.020 -FEC plan-1 O1A 0.020 -FEC plan-1 O2A 0.020 -FEC plan-1 CBA 0.020 -FEC plan-2 C3A 0.020 -FEC plan-2 CAA 0.020 -FEC plan-2 C2A 0.020 -FEC plan-2 C4A 0.020 -FEC plan-2 C1A 0.020 -FEC plan-2 NA 0.020 -FEC plan-2 CMA 0.020 -FEC plan-2 CHA 0.020 -FEC plan-2 FE 0.020 -FEC plan-2 CHB 0.020 -FEC plan-2 HHA 0.020 -FEC plan-2 HHB 0.020 -FEC plan-3 CHA 0.020 -FEC plan-3 C1A 0.020 -FEC plan-3 C4D 0.020 -FEC plan-3 HHA 0.020 -FEC plan-4 C4D 0.020 -FEC plan-4 CHA 0.020 -FEC plan-4 ND 0.020 -FEC plan-4 C3D 0.020 -FEC plan-4 C1D 0.020 -FEC plan-4 C2D 0.020 -FEC plan-4 CHD 0.020 -FEC plan-4 CMD 0.020 -FEC plan-4 CAD 0.020 -FEC plan-4 HHA 0.020 -FEC plan-4 HHD 0.020 -FEC plan-5 CHD 0.020 -FEC plan-5 C1D 0.020 -FEC plan-5 C4C 0.020 -FEC plan-5 HHD 0.020 -FEC plan-6 C4C 0.020 -FEC plan-6 CHD 0.020 -FEC plan-6 C3C 0.020 -FEC plan-6 NC 0.020 -FEC plan-6 C2C 0.020 -FEC plan-6 C1C 0.020 -FEC plan-6 CMC 0.020 -FEC plan-6 CAC 0.020 -FEC plan-6 CHC 0.020 -FEC plan-6 FE 0.020 -FEC plan-6 HHD 0.020 -FEC plan-6 HHC 0.020 -FEC plan-7 CHC 0.020 -FEC plan-7 C1C 0.020 -FEC plan-7 C4B 0.020 -FEC plan-7 HHC 0.020 -FEC plan-8 C4B 0.020 -FEC plan-8 CHC 0.020 -FEC plan-8 C3B 0.020 -FEC plan-8 NB 0.020 -FEC plan-8 C2B 0.020 -FEC plan-8 C1B 0.020 -FEC plan-8 CAB 0.020 -FEC plan-8 CMB 0.020 -FEC plan-8 CHB 0.020 -FEC plan-8 FE 0.020 -FEC plan-8 HHC 0.020 -FEC plan-8 HHB 0.020 -FEC plan-9 CHB 0.020 -FEC plan-9 C1B 0.020 -FEC plan-9 C4A 0.020 -FEC plan-9 HHB 0.020 -FEC plan-10 CGB 0.020 +FEC plan-13 FE 0.060 +FEC plan-13 ND 0.060 +FEC plan-13 C4D 0.060 +FEC plan-13 C1D 0.060 +FEC plan-14 FE 0.060 +FEC plan-14 NB 0.060 +FEC plan-14 C4B 0.060 +FEC plan-14 C1B 0.060 +FEC plan-15 FE 0.060 +FEC plan-15 NA 0.060 +FEC plan-15 C1A 0.060 +FEC plan-15 C4A 0.060 +FEC plan-16 FE 0.060 +FEC plan-16 NC 0.060 +FEC plan-16 C4C 0.060 +FEC plan-16 C1C 0.060 +FEC plan-1 C1D 0.020 +FEC plan-1 C2D 0.020 +FEC plan-1 C3D 0.020 +FEC plan-1 C4D 0.020 +FEC plan-1 CAD 0.020 +FEC plan-1 CHA 0.020 +FEC plan-1 CHD 0.020 +FEC plan-1 CMD 0.020 +FEC plan-1 ND 0.020 +FEC plan-2 C1C 0.020 +FEC plan-2 C2C 0.020 +FEC plan-2 C3C 0.020 +FEC plan-2 C4C 0.020 +FEC plan-2 CAC 0.020 +FEC plan-2 CHC 0.020 +FEC plan-2 CHD 0.020 +FEC plan-2 CMC 0.020 +FEC plan-2 NC 0.020 +FEC plan-3 C1B 0.020 +FEC plan-3 C2B 0.020 +FEC plan-3 C3B 0.020 +FEC plan-3 C4B 0.020 +FEC plan-3 CAB 0.020 +FEC plan-3 CHB 0.020 +FEC plan-3 CHC 0.020 +FEC plan-3 CMB 0.020 +FEC plan-3 NB 0.020 +FEC plan-4 C1A 0.020 +FEC plan-4 C2A 0.020 +FEC plan-4 C3A 0.020 +FEC plan-4 C4A 0.020 +FEC plan-4 CAA 0.020 +FEC plan-4 CHA 0.020 +FEC plan-4 CHB 0.020 +FEC plan-4 CMA 0.020 +FEC plan-4 NA 0.020 +FEC plan-5 CBA 0.020 +FEC plan-5 CGA 0.020 +FEC plan-5 O1A 0.020 +FEC plan-5 O2A 0.020 +FEC plan-6 C1A 0.020 +FEC plan-6 C4D 0.020 +FEC plan-6 CHA 0.020 +FEC plan-6 HHA 0.020 +FEC plan-7 C1D 0.020 +FEC plan-7 C4C 0.020 +FEC plan-7 CHD 0.020 +FEC plan-7 HHD 0.020 +FEC plan-8 C1C 0.020 +FEC plan-8 C4B 0.020 +FEC plan-8 CHC 0.020 +FEC plan-8 HHC 0.020 +FEC plan-9 C1B 0.020 +FEC plan-9 C4A 0.020 +FEC plan-9 CHB 0.020 +FEC plan-9 HHB 0.020 FEC plan-10 CBB 0.020 +FEC plan-10 CGB 0.020 FEC plan-10 O1B 0.020 FEC plan-10 O2B 0.020 -FEC plan-11 CGC 0.020 FEC plan-11 CBC 0.020 +FEC plan-11 CGC 0.020 FEC plan-11 O1C 0.020 FEC plan-11 O2C 0.020 -FEC plan-12 CGD 0.020 FEC plan-12 CBD 0.020 +FEC plan-12 CGD 0.020 FEC plan-12 O1D 0.020 FEC plan-12 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FEC ring-1 C4D YES +FEC ring-1 ND YES +FEC ring-1 C1D YES +FEC ring-1 C2D YES +FEC ring-1 C3D YES +FEC ring-2 C4C YES +FEC ring-2 C3C YES +FEC ring-2 C2C YES +FEC ring-2 C1C YES +FEC ring-2 NC YES +FEC ring-3 C4B YES +FEC ring-3 C3B YES +FEC ring-3 C2B YES +FEC ring-3 C1B YES +FEC ring-3 NB YES +FEC ring-4 C3A YES +FEC ring-4 C2A YES +FEC ring-4 C1A YES +FEC ring-4 NA YES +FEC ring-4 C4A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FEC acedrg 311 'dictionary generator' +FEC 'acedrg_database' 12 'data source' +FEC rdkit 2019.09.1 'Chemoinformatics tool' +FEC servalcat 0.4.93 'optimization tool' +FEC metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/FEL.cif b/f/FEL.cif index b2b2d2aa2..1046fc618 100644 --- a/f/FEL.cif +++ b/f/FEL.cif @@ -7,28 +7,29 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FEL FEL 'HYDRATED FE ' NON-POLYMER 10 4 . +FEL FEL "HYDRATED FE" NON-POLYMER 9 3 . data_comp_FEL loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FEL O3 O O 0.000 0.000 0.000 0.000 -FEL HO31 H H 0.000 0.000 0.000 0.000 -FEL HO32 H H 0.000 0.000 0.000 0.000 -FEL FE FE FE 3.000 0.000 0.000 0.000 -FEL O2 O O 0.000 0.000 0.000 0.000 -FEL HO22 H H 0.000 0.000 0.000 0.000 -FEL HO21 H H 0.000 0.000 0.000 0.000 -FEL O1 O O 0.000 0.000 0.000 0.000 -FEL HO12 H H 0.000 0.000 0.000 0.000 -FEL HO11 H H 0.000 0.000 0.000 0.000 +FEL FE FE FE FE 0.00 -2.816 43.640 19.222 +FEL O1 O1 O OH2 0 -2.866 41.613 19.320 +FEL O2 O2 O OH2 0 -0.902 43.623 19.737 +FEL O3 O3 O OH2 0 -2.480 43.540 17.272 +FEL HO11 HO11 H H 0 -3.581 41.362 19.732 +FEL HO12 HO12 H H 0 -2.191 41.330 19.778 +FEL HO21 HO21 H H 0 -0.807 43.183 20.474 +FEL HO22 HO22 H H 0 -0.444 43.214 19.131 +FEL HO31 HO31 H H 0 -3.124 43.110 16.891 +FEL HO32 HO32 H H 0 -1.753 43.098 17.126 loop_ _chem_comp_tree.comp_id @@ -36,35 +37,50 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -FEL O3 n/a FE START -FEL HO31 O3 . . -FEL HO32 O3 . . -FEL FE O3 O1 . -FEL O2 FE HO21 . -FEL HO22 O2 . . -FEL HO21 O2 . . -FEL O1 FE HO11 . -FEL HO12 O1 . . -FEL HO11 O1 . END +FEL O3 n/a FE START +FEL HO31 O3 . . +FEL HO32 O3 . . +FEL FE O3 O1 . +FEL O2 FE HO21 . +FEL HO22 O2 . . +FEL HO21 O2 . . +FEL O1 FE HO11 . +FEL HO12 O1 . . +FEL HO11 O1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FEL O1 O(H)2 +FEL O2 O(H)2 +FEL O3 O(H)2 +FEL HO11 H(OH) +FEL HO12 H(OH) +FEL HO21 H(OH) +FEL HO22 H(OH) +FEL HO31 H(OH) +FEL HO32 H(OH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FEL O1 FE single 2.040 0.020 2.040 0.020 -FEL O2 FE single 2.040 0.020 2.040 0.020 -FEL FE O3 single 2.040 0.020 2.040 0.020 -FEL HO11 O1 single 0.970 0.012 0.839 0.014 -FEL HO12 O1 single 0.970 0.012 0.839 0.014 -FEL HO21 O2 single 0.970 0.012 0.839 0.014 -FEL HO22 O2 single 0.970 0.012 0.839 0.014 -FEL HO31 O3 single 0.970 0.012 0.839 0.014 -FEL HO32 O3 single 0.970 0.012 0.839 0.014 +FEL FE O1 SINGLE n 2.03 0.08 2.03 0.08 +FEL FE O2 SINGLE n 1.98 0.09 1.98 0.09 +FEL FE O3 SINGLE n 1.98 0.09 1.98 0.09 +FEL O1 HO11 SINGLE n 0.972 0.0180 0.863 0.0200 +FEL O1 HO12 SINGLE n 0.972 0.0180 0.863 0.0200 +FEL O2 HO21 SINGLE n 0.972 0.0180 0.863 0.0200 +FEL O2 HO22 SINGLE n 0.972 0.0180 0.863 0.0200 +FEL O3 HO31 SINGLE n 0.972 0.0180 0.863 0.0200 +FEL O3 HO32 SINGLE n 0.972 0.0180 0.863 0.0200 loop_ _chem_comp_angle.comp_id @@ -73,44 +89,26 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FEL HO31 O3 HO32 120.000 3.000 -FEL HO31 O3 FE 120.000 3.000 -FEL HO32 O3 FE 120.000 3.000 -FEL O3 FE O2 90.000 3.000 -FEL O3 FE O1 90.000 3.000 -FEL O2 FE O1 90.000 3.000 -FEL FE O2 HO22 120.000 3.000 -FEL FE O2 HO21 120.000 3.000 -FEL HO22 O2 HO21 120.000 3.000 -FEL FE O1 HO12 120.000 3.000 -FEL FE O1 HO11 120.000 3.000 -FEL HO12 O1 HO11 120.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -FEL var_1 HO31 O3 FE O2 0.000 20.000 1 -FEL var_2 HO22 O2 FE O3 0.000 20.000 1 -FEL var_3 HO12 O1 FE O3 0.000 20.000 1 +FEL FE O1 HO11 109.47 5.0 +FEL FE O1 HO12 109.47 5.0 +FEL FE O2 HO21 109.47 5.0 +FEL FE O2 HO22 109.47 5.0 +FEL FE O3 HO31 109.47 5.0 +FEL FE O3 HO32 109.47 5.0 +FEL HO11 O1 HO12 107.391 3.00 +FEL HO21 O2 HO22 107.391 3.00 +FEL HO31 O3 HO32 107.391 3.00 +FEL O2 FE O3 94.81 7.91 +FEL O2 FE O1 90.02 8.79 +FEL O3 FE O1 90.02 8.79 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -FEL chir_01 FE O3 . O2 cross4 O1 . . . . +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FEL acedrg 311 'dictionary generator' +FEL 'acedrg_database' 12 'data source' +FEL rdkit 2019.09.1 'Chemoinformatics tool' +FEL servalcat 0.4.93 'optimization tool' +FEL metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/FEM.cif b/f/FEM.cif index a7e59246f..e373332e3 100644 --- a/f/FEM.cif +++ b/f/FEM.cif @@ -7,55 +7,56 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FEM FEM 'N-(2-FERROCENYLETHYL)MALEIMIDE ' NON-POLYMER 37 20 . +FEM FEM N-(2-FERROCENYLETHYL)MALEIMIDE NON-POLYMER 36 19 . data_comp_FEM loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FEM O19 O O 0.000 34.699 20.757 100.004 -FEM C17 C C 0.000 34.458 21.339 98.948 -FEM C16 C CH2 0.000 34.005 22.769 98.866 -FEM H161 H H 0.000 34.810 23.476 99.077 -FEM H162 H H 0.000 33.158 22.978 99.523 -FEM C15 C CH2 0.000 33.560 22.914 97.380 -FEM H151 H H 0.000 33.985 23.796 96.895 -FEM H152 H H 0.000 32.474 22.923 97.262 -FEM C14 C C 0.000 34.125 21.670 96.747 -FEM O18 O O 0.000 34.152 21.477 95.549 -FEM N13 N N 0.000 34.551 20.830 97.698 -FEM C12 C CH2 0.000 35.077 19.495 97.431 -FEM H121 H H 0.000 34.754 19.166 96.441 -FEM H122 H H 0.000 34.705 18.798 98.184 -FEM C11 C CH2 0.000 36.620 19.537 97.484 -FEM H111 H H 0.000 36.932 20.017 98.414 -FEM H112 H H 0.000 36.990 20.116 96.635 -FEM C1 C CT 0.000 37.190 18.121 97.424 -FEM C5 C CH1 0.000 37.499 17.312 98.525 -FEM H5 H H 0.000 37.408 17.597 99.582 -FEM C4 C CH1 0.000 37.906 16.069 98.043 -FEM H4 H H 0.000 38.197 15.204 98.655 -FEM C3 C CH1 0.000 37.851 16.106 96.644 -FEM H3 H H 0.000 38.091 15.275 95.966 -FEM C2 C CH1 0.000 37.408 17.373 96.264 -FEM H2 H H 0.000 37.236 17.715 95.234 -FEM FE FE FE 0.000 39.188 17.553 97.332 -FEM C10 C CH1 0.000 40.890 17.788 96.150 -FEM H10 H H 0.000 40.988 17.499 95.094 -FEM C6 C CH1 0.000 41.193 16.985 97.253 -FEM H6 H H 0.000 41.571 15.954 97.216 -FEM C9 C CH1 0.000 40.480 19.036 96.625 -FEM H9 H H 0.000 40.196 19.901 96.009 -FEM C8 C CH1 0.000 40.529 19.002 98.020 -FEM H8 H H 0.000 40.288 19.836 98.694 -FEM C7 C CH1 0.000 40.970 17.735 98.408 -FEM H7 H H 0.000 41.139 17.398 99.440 +FEM FE FE FE FE 2.00 39.161 17.561 97.281 +FEM C1 C1 C CR5 0 37.192 18.033 97.482 +FEM C2 C2 C CR15 0 37.435 17.514 96.206 +FEM C3 C3 C CR15 -1 37.958 16.202 96.351 +FEM C4 C4 C CR15 0 38.032 15.924 97.732 +FEM C5 C5 C CR15 0 37.555 17.066 98.427 +FEM C6 C6 C CR15 0 41.087 17.155 97.814 +FEM C7 C7 C CR15 0 40.612 18.285 98.516 +FEM C8 C8 C CR15 0 40.243 19.265 97.569 +FEM C9 C9 C CR15 0 40.489 18.741 96.280 +FEM C10 C10 C CR15 -1 41.011 17.437 96.432 +FEM C11 C11 C CH2 0 36.637 19.392 97.785 +FEM C12 C12 C CH2 0 35.123 19.448 97.709 +FEM N13 N13 N NR5 0 34.617 20.817 97.850 +FEM C14 C14 C CR5 0 34.406 21.675 96.782 +FEM C15 C15 C CH2 0 33.860 22.969 97.310 +FEM C16 C16 C CH2 0 33.813 22.797 98.813 +FEM C17 C17 C CR5 0 34.305 21.403 99.067 +FEM O18 O18 O O 0 34.630 21.408 95.596 +FEM O19 O19 O O 0 34.418 20.858 100.171 +FEM H2 H2 H H 0 37.275 17.966 95.394 +FEM H3 H3 H H 0 38.209 15.623 95.653 +FEM H4 H4 H H 0 38.343 15.126 98.122 +FEM H5 H5 H H 0 37.489 17.166 99.362 +FEM H6 H6 H H 0 41.399 16.355 98.199 +FEM H7 H7 H H 0 40.553 18.370 99.452 +FEM H8 H8 H H 0 39.894 20.118 97.762 +FEM H9 H9 H H 0 40.333 19.183 95.464 +FEM H10 H10 H H 0 41.263 16.858 95.734 +FEM H111 H111 H H 0 37.012 20.037 97.150 +FEM H112 H112 H H 0 36.922 19.659 98.684 +FEM H121 H121 H H 0 34.742 18.890 98.420 +FEM H122 H122 H H 0 34.828 19.082 96.849 +FEM H151 H151 H H 0 32.971 23.136 96.953 +FEM H152 H152 H H 0 34.440 23.710 97.065 +FEM H161 H161 H H 0 32.905 22.904 99.145 +FEM H162 H162 H H 0 34.386 23.447 99.254 loop_ _chem_comp_tree.comp_id @@ -63,111 +64,153 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -FEM O19 n/a C17 START -FEM C17 O19 N13 . -FEM C16 C17 C15 . -FEM H161 C16 . . -FEM H162 C16 . . -FEM C15 C16 C14 . -FEM H151 C15 . . -FEM H152 C15 . . -FEM C14 C15 O18 . -FEM O18 C14 . . -FEM N13 C17 C12 . -FEM C12 N13 C11 . -FEM H121 C12 . . -FEM H122 C12 . . -FEM C11 C12 C1 . -FEM H111 C11 . . -FEM H112 C11 . . -FEM C1 C11 C5 . -FEM C5 C1 FE . -FEM H5 C5 . . -FEM C4 C5 C3 . -FEM H4 C4 . . -FEM C3 C4 C2 . -FEM H3 C3 . . -FEM C2 C3 H2 . -FEM H2 C2 . . -FEM FE C5 C10 . -FEM C10 FE C9 . -FEM H10 C10 . . -FEM C6 C10 H6 . -FEM H6 C6 . . -FEM C9 C10 C8 . -FEM H9 C9 . . -FEM C8 C9 C7 . -FEM H8 C8 . . -FEM C7 C8 H7 . -FEM H7 C7 . END -FEM FE C1 . ADD -FEM FE C2 . ADD -FEM FE C3 . ADD -FEM FE C4 . ADD -FEM FE C6 . ADD -FEM FE C7 . ADD -FEM FE C8 . ADD -FEM FE C9 . ADD -FEM C1 C2 . ADD -FEM C6 C7 . ADD -FEM N13 C14 . ADD +FEM O19 n/a C17 START +FEM C17 O19 N13 . +FEM C16 C17 C15 . +FEM H161 C16 . . +FEM H162 C16 . . +FEM C15 C16 C14 . +FEM H151 C15 . . +FEM H152 C15 . . +FEM C14 C15 O18 . +FEM O18 C14 . . +FEM N13 C17 C12 . +FEM C12 N13 C11 . +FEM H121 C12 . . +FEM H122 C12 . . +FEM C11 C12 C1 . +FEM H111 C11 . . +FEM H112 C11 . . +FEM C1 C11 C5 . +FEM C5 C1 FE . +FEM H5 C5 . . +FEM C4 C5 C3 . +FEM H4 C4 . . +FEM C3 C4 C2 . +FEM H3 C3 . . +FEM C2 C3 H2 . +FEM H2 C2 . . +FEM FE C5 C10 . +FEM C10 FE C9 . +FEM H10 C10 . . +FEM C6 C10 H6 . +FEM H6 C6 . . +FEM C9 C10 C8 . +FEM H9 C9 . . +FEM C8 C9 C7 . +FEM H8 C8 . . +FEM C7 C8 H7 . +FEM H7 C7 . END +FEM FE C1 . ADD +FEM FE C2 . ADD +FEM FE C3 . ADD +FEM FE C4 . ADD +FEM FE C6 . ADD +FEM FE C7 . ADD +FEM FE C8 . ADD +FEM FE C9 . ADD +FEM C1 C2 . ADD +FEM C6 C7 . ADD +FEM N13 C14 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FEM C1 C[5a](C[5a]C[5a]H)2(CCHH){2|H<1>} +FEM C2 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +FEM C3 C[5a](C[5a]C[5a]H)2(H){1|C<4>,1|H<1>} +FEM C4 C[5a](C[5a]C[5a]H)2(H){1|C<4>,1|H<1>} +FEM C5 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +FEM C6 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +FEM C7 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +FEM C8 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +FEM C9 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +FEM C10 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +FEM C11 C(C[5a]C[5a]2)(CN[5]HH)(H)2 +FEM C12 C(N[5]C[5]2)(CC[5a]HH)(H)2 +FEM N13 N[5](C[5]C[5]O)2(CCHH){4|H<1>} +FEM C14 C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>} +FEM C15 C[5](C[5]C[5]HH)(C[5]N[5]O)(H)2{1|C<4>,1|O<1>} +FEM C16 C[5](C[5]C[5]HH)(C[5]N[5]O)(H)2{1|C<4>,1|O<1>} +FEM C17 C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>} +FEM O18 O(C[5]C[5]N[5]) +FEM O19 O(C[5]C[5]N[5]) +FEM H2 H(C[5a]C[5a]2) +FEM H3 H(C[5a]C[5a]2) +FEM H4 H(C[5a]C[5a]2) +FEM H5 H(C[5a]C[5a]2) +FEM H6 H(C[5a]C[5a]2) +FEM H7 H(C[5a]C[5a]2) +FEM H8 H(C[5a]C[5a]2) +FEM H9 H(C[5a]C[5a]2) +FEM H10 H(C[5a]C[5a]2) +FEM H111 H(CC[5a]CH) +FEM H112 H(CC[5a]CH) +FEM H121 H(CN[5]CH) +FEM H122 H(CN[5]CH) +FEM H151 H(C[5]C[5]2H) +FEM H152 H(C[5]C[5]2H) +FEM H161 H(C[5]C[5]2H) +FEM H162 H(C[5]C[5]2H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FEM FE C1 single 1.997 0.020 1.997 0.020 -FEM FE C2 single 2.000 0.020 2.000 0.020 -FEM FE C3 single 2.000 0.020 2.000 0.020 -FEM FE C4 single 2.000 0.020 2.000 0.020 -FEM FE C5 single 2.000 0.020 2.000 0.020 -FEM FE C6 single 2.000 0.020 2.000 0.020 -FEM FE C7 single 2.000 0.020 2.000 0.020 -FEM FE C8 single 2.000 0.020 2.000 0.020 -FEM FE C9 single 2.000 0.020 2.000 0.020 -FEM C10 FE single 2.000 0.020 2.000 0.020 -FEM C1 C2 double 1.524 0.020 1.524 0.020 -FEM C5 C1 single 1.524 0.020 1.524 0.020 -FEM C1 C11 single 1.524 0.020 1.524 0.020 -FEM C2 C3 single 1.524 0.020 1.524 0.020 -FEM H2 C2 single 1.089 0.010 0.989 0.005 -FEM C3 C4 single 1.524 0.020 1.524 0.020 -FEM H3 C3 single 1.089 0.010 0.989 0.005 -FEM C4 C5 double 1.524 0.020 1.524 0.020 -FEM H4 C4 single 1.089 0.010 0.989 0.005 -FEM H5 C5 single 1.089 0.010 0.989 0.005 -FEM C6 C7 double 1.524 0.020 1.524 0.020 -FEM C6 C10 single 1.524 0.020 1.524 0.020 -FEM H6 C6 single 1.089 0.010 0.989 0.005 -FEM C7 C8 single 1.524 0.020 1.524 0.020 -FEM H7 C7 single 1.089 0.010 0.989 0.005 -FEM C8 C9 double 1.524 0.020 1.524 0.020 -FEM H8 C8 single 1.089 0.010 0.989 0.005 -FEM C9 C10 single 1.524 0.020 1.524 0.020 -FEM H9 C9 single 1.089 0.010 0.989 0.005 -FEM H10 C10 single 1.089 0.010 0.989 0.005 -FEM C11 C12 single 1.524 0.020 1.524 0.020 -FEM H111 C11 single 1.089 0.010 0.989 0.005 -FEM H112 C11 single 1.089 0.010 0.989 0.005 -FEM C12 N13 single 1.455 0.020 1.455 0.020 -FEM H121 C12 single 1.089 0.010 0.989 0.005 -FEM H122 C12 single 1.089 0.010 0.989 0.005 -FEM N13 C14 single 1.330 0.020 1.330 0.020 -FEM N13 C17 single 1.330 0.020 1.330 0.020 -FEM C14 C15 single 1.510 0.020 1.510 0.020 -FEM O18 C14 double 1.220 0.020 1.220 0.020 -FEM C15 C16 single 1.524 0.020 1.524 0.020 -FEM H151 C15 single 1.089 0.010 0.989 0.005 -FEM H152 C15 single 1.089 0.010 0.989 0.005 -FEM C16 C17 single 1.510 0.020 1.510 0.020 -FEM H161 C16 single 1.089 0.010 0.989 0.005 -FEM H162 C16 single 1.089 0.010 0.989 0.005 -FEM C17 O19 double 1.220 0.020 1.220 0.020 +FEM FE C1 SINGLE n 2.04 0.02 2.04 0.02 +FEM FE C2 SINGLE n 2.04 0.02 2.04 0.02 +FEM FE C3 SINGLE n 2.04 0.02 2.04 0.02 +FEM FE C4 SINGLE n 2.04 0.02 2.04 0.02 +FEM FE C5 SINGLE n 2.04 0.02 2.04 0.02 +FEM FE C6 SINGLE n 2.04 0.02 2.04 0.02 +FEM FE C7 SINGLE n 2.04 0.02 2.04 0.02 +FEM FE C8 SINGLE n 2.04 0.02 2.04 0.02 +FEM FE C9 SINGLE n 2.04 0.02 2.04 0.02 +FEM FE C10 SINGLE n 2.04 0.02 2.04 0.02 +FEM C1 C2 DOUBLE y 1.383 0.0200 1.383 0.0200 +FEM C1 C5 SINGLE y 1.383 0.0200 1.383 0.0200 +FEM C1 C11 SINGLE n 1.499 0.0100 1.499 0.0100 +FEM C2 C3 SINGLE y 1.423 0.0200 1.423 0.0200 +FEM C3 C4 SINGLE y 1.411 0.0182 1.411 0.0182 +FEM C4 C5 DOUBLE y 1.423 0.0200 1.423 0.0200 +FEM C6 C7 DOUBLE y 1.411 0.0182 1.411 0.0182 +FEM C6 C10 SINGLE y 1.411 0.0182 1.411 0.0182 +FEM C7 C8 SINGLE y 1.411 0.0182 1.411 0.0182 +FEM C8 C9 DOUBLE y 1.411 0.0182 1.411 0.0182 +FEM C9 C10 SINGLE y 1.411 0.0182 1.411 0.0182 +FEM C11 C12 SINGLE n 1.516 0.0200 1.516 0.0200 +FEM C12 N13 SINGLE n 1.461 0.0100 1.461 0.0100 +FEM N13 C14 SINGLE n 1.382 0.0100 1.382 0.0100 +FEM N13 C17 SINGLE n 1.382 0.0100 1.382 0.0100 +FEM C14 C15 SINGLE n 1.500 0.0100 1.500 0.0100 +FEM C14 O18 DOUBLE n 1.232 0.0175 1.232 0.0175 +FEM C15 C16 SINGLE n 1.514 0.0100 1.514 0.0100 +FEM C16 C17 SINGLE n 1.500 0.0100 1.500 0.0100 +FEM C17 O19 DOUBLE n 1.232 0.0175 1.232 0.0175 +FEM C2 H2 SINGLE n 1.085 0.0150 0.943 0.0157 +FEM C3 H3 SINGLE n 1.085 0.0150 0.941 0.0156 +FEM C4 H4 SINGLE n 1.085 0.0150 0.941 0.0156 +FEM C5 H5 SINGLE n 1.085 0.0150 0.943 0.0157 +FEM C6 H6 SINGLE n 1.085 0.0150 0.941 0.0156 +FEM C7 H7 SINGLE n 1.085 0.0150 0.941 0.0156 +FEM C8 H8 SINGLE n 1.085 0.0150 0.941 0.0156 +FEM C9 H9 SINGLE n 1.085 0.0150 0.941 0.0156 +FEM C10 H10 SINGLE n 1.085 0.0150 0.941 0.0156 +FEM C11 H111 SINGLE n 1.092 0.0100 0.980 0.0157 +FEM C11 H112 SINGLE n 1.092 0.0100 0.980 0.0157 +FEM C12 H121 SINGLE n 1.092 0.0100 0.981 0.0103 +FEM C12 H122 SINGLE n 1.092 0.0100 0.981 0.0103 +FEM C15 H151 SINGLE n 1.092 0.0100 0.973 0.0180 +FEM C15 H152 SINGLE n 1.092 0.0100 0.973 0.0180 +FEM C16 H161 SINGLE n 1.092 0.0100 0.973 0.0180 +FEM C16 H162 SINGLE n 1.092 0.0100 0.973 0.0180 loop_ _chem_comp_angle.comp_id @@ -176,144 +219,114 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FEM O19 C17 C16 120.500 3.000 -FEM O19 C17 N13 123.000 3.000 -FEM C16 C17 N13 116.500 3.000 -FEM C17 C16 H161 109.470 3.000 -FEM C17 C16 H162 109.470 3.000 -FEM C17 C16 C15 109.470 3.000 -FEM H161 C16 H162 107.900 3.000 -FEM H161 C16 C15 109.470 3.000 -FEM H162 C16 C15 109.470 3.000 -FEM C16 C15 H151 109.470 3.000 -FEM C16 C15 H152 109.470 3.000 -FEM C16 C15 C14 109.470 3.000 -FEM H151 C15 H152 107.900 3.000 -FEM H151 C15 C14 109.470 3.000 -FEM H152 C15 C14 109.470 3.000 -FEM C15 C14 O18 120.500 3.000 -FEM C15 C14 N13 116.500 3.000 -FEM O18 C14 N13 123.000 3.000 -FEM C17 N13 C12 127.000 3.000 -FEM C17 N13 C14 120.000 3.000 -FEM C12 N13 C14 127.000 3.000 -FEM N13 C12 H121 109.470 3.000 -FEM N13 C12 H122 109.470 3.000 -FEM N13 C12 C11 105.000 3.000 -FEM H121 C12 H122 107.900 3.000 -FEM H121 C12 C11 109.470 3.000 -FEM H122 C12 C11 109.470 3.000 -FEM C12 C11 H111 109.470 3.000 -FEM C12 C11 H112 109.470 3.000 -FEM C12 C11 C1 111.000 3.000 -FEM H111 C11 H112 107.900 3.000 -FEM H111 C11 C1 109.470 3.000 -FEM H112 C11 C1 109.470 3.000 -FEM C11 C1 C5 111.000 3.000 -FEM C11 C1 FE 109.500 3.000 -FEM C11 C1 C2 111.000 3.000 -FEM FE C1 C2 67.691 3.000 -FEM C5 C1 FE 67.691 3.000 -FEM C5 C1 C2 111.000 3.000 -FEM C1 C5 H5 108.340 3.000 -FEM C1 C5 C4 111.000 3.000 -FEM C1 C5 FE 67.482 3.000 -FEM H5 C5 C4 108.340 3.000 -FEM H5 C5 FE 109.500 3.000 -FEM C4 C5 FE 67.604 3.000 -FEM C5 C4 H4 108.340 3.000 -FEM C5 C4 C3 111.000 3.000 -FEM C5 C4 FE 67.604 3.000 -FEM H4 C4 C3 108.340 3.000 -FEM H4 C4 FE 109.500 3.000 -FEM C3 C4 FE 67.604 3.000 -FEM C4 C3 H3 108.340 3.000 -FEM C4 C3 C2 111.000 3.000 -FEM C4 C3 FE 67.604 3.000 -FEM H3 C3 C2 108.340 3.000 -FEM H3 C3 FE 109.500 3.000 -FEM C2 C3 FE 67.604 3.000 -FEM C3 C2 H2 108.340 3.000 -FEM C3 C2 FE 67.604 3.000 -FEM C3 C2 C1 111.000 3.000 -FEM FE C2 C1 67.482 3.000 -FEM H2 C2 FE 109.500 3.000 -FEM H2 C2 C1 108.340 3.000 -FEM C5 FE C10 180.000 3.000 -FEM C5 FE C1 44.827 3.000 -FEM C5 FE C2 90.000 3.000 -FEM C5 FE C3 90.000 3.000 -FEM C5 FE C4 44.791 3.000 -FEM C5 FE C6 90.000 3.000 -FEM C5 FE C7 90.000 3.000 -FEM C5 FE C8 90.000 3.000 -FEM C5 FE C9 90.000 3.000 -FEM C1 FE C2 44.827 3.000 -FEM C1 FE C3 90.000 3.000 -FEM C2 FE C3 44.791 3.000 -FEM C1 FE C4 90.000 3.000 -FEM C2 FE C4 90.000 3.000 -FEM C3 FE C4 44.791 3.000 -FEM C1 FE C6 180.000 3.000 -FEM C2 FE C6 90.000 3.000 -FEM C3 FE C6 90.000 3.000 -FEM C4 FE C6 90.000 3.000 -FEM C1 FE C7 90.000 3.000 -FEM C2 FE C7 180.000 3.000 -FEM C3 FE C7 90.000 3.000 -FEM C4 FE C7 90.000 3.000 -FEM C6 FE C7 44.791 3.000 -FEM C1 FE C8 90.000 3.000 -FEM C2 FE C8 90.000 3.000 -FEM C3 FE C8 180.000 3.000 -FEM C4 FE C8 90.000 3.000 -FEM C6 FE C8 90.000 3.000 -FEM C7 FE C8 44.791 3.000 -FEM C1 FE C9 90.000 3.000 -FEM C2 FE C9 90.000 3.000 -FEM C3 FE C9 90.000 3.000 -FEM C4 FE C9 180.000 3.000 -FEM C6 FE C9 90.000 3.000 -FEM C7 FE C9 90.000 3.000 -FEM C8 FE C9 44.791 3.000 -FEM C10 FE C1 90.000 3.000 -FEM C10 FE C2 90.000 3.000 -FEM C10 FE C3 90.000 3.000 -FEM C10 FE C4 90.000 3.000 -FEM C10 FE C6 44.791 3.000 -FEM C10 FE C7 90.000 3.000 -FEM C10 FE C8 90.000 3.000 -FEM C10 FE C9 44.791 3.000 -FEM FE C10 H10 109.500 3.000 -FEM FE C10 C6 67.604 3.000 -FEM FE C10 C9 67.604 3.000 -FEM H10 C10 C6 108.340 3.000 -FEM H10 C10 C9 108.340 3.000 -FEM C6 C10 C9 111.000 3.000 -FEM C10 C6 H6 108.340 3.000 -FEM C10 C6 FE 67.604 3.000 -FEM C10 C6 C7 111.000 3.000 -FEM FE C6 C7 67.604 3.000 -FEM H6 C6 FE 109.500 3.000 -FEM H6 C6 C7 108.340 3.000 -FEM C10 C9 H9 108.340 3.000 -FEM C10 C9 C8 111.000 3.000 -FEM C10 C9 FE 67.604 3.000 -FEM H9 C9 C8 108.340 3.000 -FEM H9 C9 FE 109.500 3.000 -FEM C8 C9 FE 67.604 3.000 -FEM C9 C8 H8 108.340 3.000 -FEM C9 C8 C7 111.000 3.000 -FEM C9 C8 FE 67.604 3.000 -FEM H8 C8 C7 108.340 3.000 -FEM H8 C8 FE 109.500 3.000 -FEM C7 C8 FE 67.604 3.000 -FEM C8 C7 H7 108.340 3.000 -FEM C8 C7 FE 67.604 3.000 -FEM C8 C7 C6 111.000 3.000 -FEM FE C7 C6 67.604 3.000 -FEM H7 C7 FE 109.500 3.000 -FEM H7 C7 C6 108.340 3.000 +FEM C2 C1 C5 107.579 1.50 +FEM C2 C1 C11 126.210 3.00 +FEM C5 C1 C11 126.210 3.00 +FEM C1 C2 C3 108.227 1.50 +FEM C1 C2 H2 125.345 2.86 +FEM C3 C2 H2 126.428 2.30 +FEM C2 C3 C4 107.983 1.50 +FEM C2 C3 H3 126.008 2.30 +FEM C4 C3 H3 126.008 2.30 +FEM C3 C4 C5 107.983 1.50 +FEM C3 C4 H4 126.008 2.30 +FEM C5 C4 H4 126.008 2.30 +FEM C1 C5 C4 108.227 1.50 +FEM C1 C5 H5 125.345 2.86 +FEM C4 C5 H5 126.428 2.30 +FEM C7 C6 C10 108.000 1.50 +FEM C7 C6 H6 126.000 2.30 +FEM C10 C6 H6 126.000 2.30 +FEM C6 C7 C8 108.000 1.50 +FEM C6 C7 H7 126.000 2.30 +FEM C8 C7 H7 126.000 2.30 +FEM C7 C8 C9 108.000 1.50 +FEM C7 C8 H8 126.000 2.30 +FEM C9 C8 H8 126.000 2.30 +FEM C8 C9 C10 108.000 1.50 +FEM C8 C9 H9 126.000 2.30 +FEM C10 C9 H9 126.000 2.30 +FEM C6 C10 C9 108.000 1.50 +FEM C6 C10 H10 126.000 2.30 +FEM C9 C10 H10 126.000 2.30 +FEM C1 C11 C12 113.549 3.00 +FEM C1 C11 H111 109.035 1.50 +FEM C1 C11 H112 109.035 1.50 +FEM C12 C11 H111 109.036 1.50 +FEM C12 C11 H112 109.036 1.50 +FEM H111 C11 H112 107.743 1.50 +FEM C11 C12 N13 111.610 2.33 +FEM C11 C12 H121 109.284 1.50 +FEM C11 C12 H122 109.284 1.50 +FEM N13 C12 H121 109.031 1.50 +FEM N13 C12 H122 109.031 1.50 +FEM H121 C12 H122 107.971 1.50 +FEM C12 N13 C14 123.256 3.00 +FEM C12 N13 C17 123.256 3.00 +FEM C14 N13 C17 113.488 1.50 +FEM N13 C14 C15 108.611 1.50 +FEM N13 C14 O18 124.210 1.50 +FEM C15 C14 O18 127.179 2.53 +FEM C14 C15 C16 105.304 1.50 +FEM C14 C15 H151 110.633 1.50 +FEM C14 C15 H152 110.633 1.50 +FEM C16 C15 H151 110.857 1.50 +FEM C16 C15 H152 110.857 1.50 +FEM H151 C15 H152 108.814 1.50 +FEM C15 C16 C17 105.304 1.50 +FEM C15 C16 H161 110.857 1.50 +FEM C15 C16 H162 110.857 1.50 +FEM C17 C16 H161 110.633 1.50 +FEM C17 C16 H162 110.633 1.50 +FEM H161 C16 H162 108.814 1.50 +FEM N13 C17 C16 108.611 1.50 +FEM N13 C17 O19 124.210 1.50 +FEM C16 C17 O19 127.179 2.53 +FEM C1 FE C2 40.58 0.82 +FEM C1 FE C3 68.26 0.9 +FEM C1 FE C4 68.26 0.9 +FEM C1 FE C5 40.58 0.82 +FEM C1 FE C6 158.84 7.31 +FEM C1 FE C7 123.3 5.57 +FEM C1 FE C8 108.23 2.54 +FEM C1 FE C9 123.3 5.57 +FEM C1 FE C10 158.84 7.31 +FEM C2 FE C3 40.58 0.82 +FEM C2 FE C4 68.26 0.9 +FEM C2 FE C5 68.26 0.9 +FEM C2 FE C6 158.84 7.31 +FEM C2 FE C7 158.83 7.27 +FEM C2 FE C8 123.3 5.57 +FEM C2 FE C9 108.23 2.54 +FEM C2 FE C10 123.3 5.57 +FEM C3 FE C4 40.58 0.82 +FEM C3 FE C5 68.26 0.9 +FEM C3 FE C6 123.3 5.57 +FEM C3 FE C7 158.84 7.31 +FEM C3 FE C8 158.84 7.31 +FEM C3 FE C9 123.3 5.57 +FEM C3 FE C10 108.23 2.54 +FEM C4 FE C5 40.58 0.82 +FEM C4 FE C6 108.23 2.54 +FEM C4 FE C7 123.3 5.57 +FEM C4 FE C8 158.84 7.31 +FEM C4 FE C9 158.84 7.31 +FEM C4 FE C10 123.3 5.57 +FEM C5 FE C6 123.3 5.57 +FEM C5 FE C7 108.23 2.54 +FEM C5 FE C8 123.3 5.57 +FEM C5 FE C9 158.84 7.31 +FEM C5 FE C10 158.84 7.31 +FEM C6 FE C7 40.58 0.82 +FEM C6 FE C8 68.26 0.9 +FEM C6 FE C9 68.26 0.9 +FEM C6 FE C10 40.58 0.82 +FEM C7 FE C8 40.58 0.82 +FEM C7 FE C9 68.26 0.9 +FEM C7 FE C10 68.26 0.9 +FEM C8 FE C9 40.58 0.82 +FEM C8 FE C10 68.26 0.9 +FEM C9 FE C10 40.58 0.82 loop_ _chem_comp_tor.comp_id @@ -325,66 +338,91 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FEM var_1 O19 C17 C16 C15 -168.509 20.000 3 -FEM var_2 C17 C16 C15 C14 -13.164 20.000 3 -FEM var_3 C16 C15 C14 O18 -170.015 20.000 3 -FEM CONST_1 O19 C17 N13 C12 0.000 0.000 0 -FEM CONST_2 C17 N13 C14 C15 0.000 0.000 0 -FEM var_4 C17 N13 C12 C11 -79.125 20.000 1 -FEM var_5 N13 C12 C11 C1 171.252 20.000 3 -FEM var_6 C12 C11 C1 C5 -92.149 20.000 1 -FEM var_7 C11 C1 C2 C3 -176.045 20.000 1 -FEM var_8 C11 C1 C5 FE -123.128 20.000 1 -FEM var_9 C1 C5 C4 C3 0.048 20.000 3 -FEM var_10 C5 C4 C3 C2 -0.070 20.000 3 -FEM var_11 C4 C3 C2 FE 60.579 20.000 3 -FEM var_12 C1 C5 FE C10 166.207 20.000 1 -FEM var_13 C5 FE C1 C11 120.826 20.000 1 -FEM var_14 C5 FE C2 C3 -80.657 20.000 1 -FEM var_15 C5 FE C3 C4 -37.422 20.000 1 -FEM var_16 C5 FE C6 C10 -179.821 20.000 1 -FEM var_17 C5 FE C7 C8 -99.603 20.000 1 -FEM var_18 C5 FE C8 C9 -142.873 20.000 1 -FEM var_19 C5 FE C9 C10 179.252 20.000 1 -FEM var_20 C5 FE C10 C9 61.528 20.000 1 -FEM var_21 C10 C6 C7 C8 0.002 20.000 3 -FEM var_22 FE C10 C9 C8 60.770 20.000 3 -FEM var_23 C10 C9 C8 C7 0.056 20.000 3 -FEM var_24 C9 C8 C7 FE -60.690 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -FEM chir_01 C1 FE C2 C5 negativ -FEM chir_02 C2 FE C1 C3 positiv -FEM chir_03 C3 FE C2 C4 positiv -FEM chir_04 C4 FE C3 C5 positiv -FEM chir_05 C5 FE C1 C4 negativ -FEM chir_06 C6 FE C7 C10 positiv -FEM chir_07 C7 FE C6 C8 negativ -FEM chir_08 C8 FE C7 C9 negativ -FEM chir_09 C9 FE C8 C10 negativ -FEM chir_10 C10 FE C6 C9 positiv +FEM const_0 C11 C1 C2 C3 180.000 0.0 1 +FEM sp2_sp3_1 C2 C1 C11 C12 -90.000 20.0 6 +FEM const_1 C11 C1 C5 C4 180.000 0.0 1 +FEM sp3_sp3_1 C1 C11 C12 N13 180.000 10.0 3 +FEM sp2_sp3_2 C14 N13 C12 C11 -90.000 20.0 6 +FEM sp2_sp2_1 O18 C14 N13 C12 0.000 5.0 1 +FEM sp2_sp2_2 O19 C17 N13 C12 0.000 5.0 1 +FEM sp2_sp3_3 O18 C14 C15 C16 180.000 20.0 6 +FEM sp3_sp3_2 C14 C15 C16 C17 60.000 10.0 3 +FEM sp2_sp3_4 O19 C17 C16 C15 180.000 20.0 6 +FEM const_2 C1 C2 C3 C4 0.000 0.0 1 +FEM const_3 C2 C3 C4 C5 0.000 0.0 1 +FEM const_4 C3 C4 C5 C1 0.000 0.0 1 +FEM const_5 C10 C6 C7 C8 0.000 0.0 1 +FEM const_6 C9 C10 C6 C7 0.000 0.0 1 +FEM const_7 C6 C7 C8 C9 0.000 0.0 1 +FEM const_8 C7 C8 C9 C10 0.000 0.0 1 +FEM const_9 C6 C10 C9 C8 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -FEM plan-1 N13 0.020 -FEM plan-1 C12 0.020 -FEM plan-1 C14 0.020 -FEM plan-1 C17 0.020 -FEM plan-2 C14 0.020 -FEM plan-2 N13 0.020 -FEM plan-2 C15 0.020 -FEM plan-2 O18 0.020 +FEM plan-1 C1 0.020 +FEM plan-1 C11 0.020 +FEM plan-1 C2 0.020 +FEM plan-1 C3 0.020 +FEM plan-1 C4 0.020 +FEM plan-1 C5 0.020 +FEM plan-1 H2 0.020 +FEM plan-1 H3 0.020 +FEM plan-1 H4 0.020 +FEM plan-1 H5 0.020 +FEM plan-2 C10 0.020 +FEM plan-2 C6 0.020 +FEM plan-2 C7 0.020 +FEM plan-2 C8 0.020 +FEM plan-2 C9 0.020 +FEM plan-2 H10 0.020 +FEM plan-2 H6 0.020 +FEM plan-2 H7 0.020 +FEM plan-2 H8 0.020 +FEM plan-2 H9 0.020 +FEM plan-3 C12 0.020 +FEM plan-3 C14 0.020 FEM plan-3 C17 0.020 FEM plan-3 N13 0.020 -FEM plan-3 C16 0.020 -FEM plan-3 O19 0.020 +FEM plan-4 C14 0.020 +FEM plan-4 C15 0.020 +FEM plan-4 N13 0.020 +FEM plan-4 O18 0.020 +FEM plan-5 C16 0.020 +FEM plan-5 C17 0.020 +FEM plan-5 N13 0.020 +FEM plan-5 O19 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FEM ring-1 C1 YES +FEM ring-1 C2 YES +FEM ring-1 C3 YES +FEM ring-1 C4 YES +FEM ring-1 C5 YES +FEM ring-2 N13 NO +FEM ring-2 C14 NO +FEM ring-2 C15 NO +FEM ring-2 C16 NO +FEM ring-2 C17 NO +FEM ring-3 C6 YES +FEM ring-3 C7 YES +FEM ring-3 C8 YES +FEM ring-3 C9 YES +FEM ring-3 C10 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FEM acedrg 311 'dictionary generator' +FEM 'acedrg_database' 12 'data source' +FEM rdkit 2019.09.1 'Chemoinformatics tool' +FEM servalcat 0.4.93 'optimization tool' +FEM metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/FEO.cif b/f/FEO.cif index 48880a3e8..0464f59ff 100644 --- a/f/FEO.cif +++ b/f/FEO.cif @@ -7,31 +7,22 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FEO FEO 'MU-OXO-DIIRON ' NON-POLYMER 3 3 . +FEO FEO MU-OXO-DIIRON NON-POLYMER 1 0 . data_comp_FEO loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FEO FE2 FE FE 0.000 0.000 0.000 0.000 -FEO O O O2 0.000 -1.788 0.000 -0.053 -FEO FE1 FE FE 0.000 -2.257 0.000 -1.779 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -FEO FE2 n/a O START -FEO O FE2 FE1 . -FEO FE1 O . END +FEO FE1 FE1 FE FE 0.00 30.499 26.773 31.179 +FEO FE2 FE2 FE FE 0.00 30.236 27.044 34.254 +FEO O O O O -2.00 29.264 27.441 32.575 loop_ _chem_comp_bond.comp_id @@ -42,14 +33,16 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FEO FE1 O single 1.870 0.020 1.870 0.020 -FEO O FE2 single 1.870 0.020 1.870 0.020 +FEO FE1 O SING 1.98 0.2 1.98 0.2 +FEO FE2 O SING 1.98 0.2 1.98 0.2 loop_ -_chem_comp_angle.comp_id -_chem_comp_angle.atom_id_1 -_chem_comp_angle.atom_id_2 -_chem_comp_angle.atom_id_3 -_chem_comp_angle.value_angle -_chem_comp_angle.value_angle_esd -FEO FE2 O FE1 120.000 3.000 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FEO acedrg 311 'dictionary generator' +FEO 'acedrg_database' 12 'data source' +FEO rdkit 2019.09.1 'Chemoinformatics tool' +FEO metalCoord 0.1.63 'metal coordination analysis' +FEO servalcat 0.4.93 'optimization tool' diff --git a/f/FES.cif b/f/FES.cif index 0518bf15b..d76ef6eeb 100644 --- a/f/FES.cif +++ b/f/FES.cif @@ -7,34 +7,23 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FES FES 'FE2/S2 (INORGANIC) CLUSTER ' NON-POLYMER 4 4 . +FES FES "FE2/S2 (INORGANIC) CLUSTER" NON-POLYMER 2 0 . data_comp_FES loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FES S1 S S2 0.000 0.000 0.000 0.000 -FES FE2 FE FE 0.000 -1.532 -0.360 1.531 -FES S2 S S2 0.000 -2.889 0.437 0.000 -FES FE1 FE FE 0.000 -1.532 -0.360 -1.531 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -FES S1 n/a FE2 START -FES FE2 S1 S2 . -FES S2 FE2 FE1 . -FES FE1 S2 . END -FES FE1 S1 . ADD +FES FE1 FE1 FE FE 0.00 16.267 5.329 27.407 +FES FE2 FE2 FE FE 0.00 16.366 2.710 27.487 +FES S1 S1 S S -2.00 17.477 4.107 28.889 +FES S2 S2 S S -2.00 15.260 3.932 25.913 loop_ _chem_comp_bond.comp_id @@ -45,10 +34,21 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FES FE1 S1 single 2.20 0.020 2.20 0.020 -FES FE1 S2 single 2.20 0.020 2.20 0.020 -FES FE2 S1 single 2.20 0.020 2.20 0.020 -FES S2 FE2 single 2.20 0.020 2.20 0.020 +FES FE1 S1 SING 2.27 0.04 2.27 0.04 +FES FE1 S2 SING 2.28 0.04 2.28 0.04 +FES FE2 S1 SING 2.27 0.04 2.27 0.04 +FES FE2 S2 SING 2.28 0.04 2.28 0.04 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FES acedrg 311 'dictionary generator' +FES 'acedrg_database' 12 'data source' +FES rdkit 2019.09.1 'Chemoinformatics tool' +FES metalCoord 0.1.63 'metal coordination analysis' +FES servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -57,8 +57,5 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FES FE2 S1 FE1 73.700 3.00 -FES S1 FE2 S2 104.10 3.00 -FES FE2 S2 FE1 73.700 3.00 -FES S2 FE1 S1 104.10 3.00 - +FES S2 FE1 S1 109.5 7.61 +FES S2 FE2 S1 109.5 7.61 diff --git a/f/FFE.cif b/f/FFE.cif new file mode 100644 index 000000000..089e54f58 --- /dev/null +++ b/f/FFE.cif @@ -0,0 +1,178 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +FFE FFE "[bis(oxidanyl)-[tetrakis(oxidanyl)ferriooxy]ferrio]oxy-pentakis(oxidanyl)iron" NON-POLYMER 24 13 . + +data_comp_FFE +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +FFE FE1 FE1 FE FE 6.00 26.008 36.803 41.139 +FFE FE2 FE2 FE FE 6.00 28.994 36.749 42.592 +FFE FE3 FE3 FE FE 7.00 32.212 36.206 43.142 +FFE O01 O01 O O -1 24.938 38.499 41.377 +FFE O03 O03 O O -1 25.569 34.836 41.270 +FFE O05 O05 O O -1 25.713 36.486 43.112 +FFE O06 O06 O O -1 24.769 36.851 39.544 +FFE O07 O07 O O -2 27.634 37.884 41.656 +FFE O09 O09 O O -1 28.451 35.384 43.813 +FFE O10 O10 O O -1 28.871 38.168 44.128 +FFE O11 O11 O O -2 30.788 37.236 42.143 +FFE O13 O13 O O -1 33.443 37.742 42.689 +FFE O14 O14 O O -1 31.337 34.803 41.982 +FFE O15 O15 O O -1 32.184 34.840 44.630 +FFE O16 O16 O O -1 31.701 37.286 44.772 +FFE O17 O17 O O -1 33.961 35.360 42.589 +FFE H1 H1 H H 0 24.126 38.299 41.603 +FFE H2 H2 H H 0 24.755 34.704 41.007 +FFE H3 H3 H H 0 24.915 36.176 43.238 +FFE H4 H4 H H 0 23.955 36.716 39.807 +FFE H5 H5 H H 0 27.948 34.812 43.400 +FFE H6 H6 H H 0 28.071 38.164 44.461 +FFE H7 H7 H H 0 32.986 38.378 42.319 +FFE H8 H8 H H 0 30.521 34.674 42.239 +FFE H9 H9 H H 0 31.369 34.582 44.771 +FFE H10 H10 H H 0 31.029 36.921 45.177 +FFE H11 H11 H H 0 33.809 34.576 42.255 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FFE O01 O(H) +FFE O03 O(H) +FFE O05 O(H) +FFE O06 O(H) +FFE O07 O +FFE O09 O(H) +FFE O10 O(H) +FFE O11 O +FFE O13 O(H) +FFE O14 O(H) +FFE O15 O(H) +FFE O16 O(H) +FFE O17 O(H) +FFE H1 H(O) +FFE H2 H(O) +FFE H3 H(O) +FFE H4 H(O) +FFE H5 H(O) +FFE H6 H(O) +FFE H7 H(O) +FFE H8 H(O) +FFE H9 H(O) +FFE H10 H(O) +FFE H11 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +FFE O06 FE1 SINGLE n 2.02 0.02 2.02 0.02 +FFE O03 FE1 SINGLE n 2.02 0.02 2.02 0.02 +FFE FE1 O07 SINGLE n 2.02 0.02 2.02 0.02 +FFE FE1 O01 SINGLE n 2.02 0.02 2.02 0.02 +FFE FE1 O05 SINGLE n 2.02 0.02 2.02 0.02 +FFE O07 FE2 SINGLE n 1.99 0.08 1.99 0.08 +FFE O11 FE2 SINGLE n 1.91 0.02 1.91 0.02 +FFE O11 FE3 SINGLE n 2.02 0.02 2.02 0.02 +FFE O14 FE3 SINGLE n 2.02 0.02 2.02 0.02 +FFE O13 FE3 SINGLE n 2.02 0.02 2.02 0.02 +FFE FE2 O09 SINGLE n 1.91 0.02 1.91 0.02 +FFE FE2 O10 SINGLE n 2.08 0.19 2.08 0.19 +FFE O17 FE3 SINGLE n 2.02 0.02 2.02 0.02 +FFE FE3 O16 SINGLE n 2.02 0.02 2.02 0.02 +FFE FE3 O15 SINGLE n 2.02 0.02 2.02 0.02 +FFE O01 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +FFE O03 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +FFE O05 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +FFE O06 H4 SINGLE n 0.972 0.0180 0.866 0.0200 +FFE O09 H5 SINGLE n 0.972 0.0180 0.866 0.0200 +FFE O10 H6 SINGLE n 0.972 0.0180 0.866 0.0200 +FFE O13 H7 SINGLE n 0.972 0.0180 0.866 0.0200 +FFE O14 H8 SINGLE n 0.972 0.0180 0.866 0.0200 +FFE O15 H9 SINGLE n 0.972 0.0180 0.866 0.0200 +FFE O16 H10 SINGLE n 0.972 0.0180 0.866 0.0200 +FFE O17 H11 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +FFE FE1 O06 H4 109.47 5.0 +FFE FE1 O03 H2 109.47 5.0 +FFE FE1 O07 FE2 109.47 5.0 +FFE FE1 O01 H1 109.47 5.0 +FFE FE1 O05 H3 109.47 5.0 +FFE FE2 O11 FE3 109.47 5.0 +FFE FE2 O09 H5 109.47 5.0 +FFE FE2 O10 H6 109.47 5.0 +FFE FE3 O14 H8 109.47 5.0 +FFE FE3 O13 H7 109.47 5.0 +FFE FE3 O17 H11 109.47 5.0 +FFE FE3 O16 H10 109.47 5.0 +FFE FE3 O15 H9 109.47 5.0 +FFE O03 FE1 O01 133.24 9.2 +FFE O03 FE1 O06 86.83 4.11 +FFE O03 FE1 O07 133.24 9.2 +FFE O03 FE1 O05 75.7 4.37 +FFE O01 FE1 O06 75.7 4.37 +FFE O01 FE1 O07 86.83 4.11 +FFE O01 FE1 O05 86.83 4.11 +FFE O06 FE1 O07 133.24 9.2 +FFE O06 FE1 O05 133.24 9.2 +FFE O07 FE1 O05 86.83 4.11 +FFE O07 FE2 O11 119.02 12.09 +FFE O07 FE2 O09 119.02 12.09 +FFE O07 FE2 O10 89.95 7.81 +FFE O11 FE2 O09 119.02 12.09 +FFE O11 FE2 O10 89.95 7.81 +FFE O09 FE2 O10 89.95 7.81 +FFE O14 FE3 O11 75.7 4.37 +FFE O14 FE3 O13 133.24 9.2 +FFE O14 FE3 O15 86.83 4.11 +FFE O14 FE3 O17 86.83 4.11 +FFE O14 FE3 O16 133.24 9.2 +FFE O11 FE3 O13 86.83 4.11 +FFE O11 FE3 O15 133.24 9.2 +FFE O11 FE3 O17 133.24 9.2 +FFE O11 FE3 O16 86.83 4.11 +FFE O13 FE3 O15 133.24 9.2 +FFE O13 FE3 O17 75.7 4.37 +FFE O13 FE3 O16 86.83 4.11 +FFE O15 FE3 O17 86.83 4.11 +FFE O15 FE3 O16 75.7 4.37 +FFE O17 FE3 O16 133.24 9.2 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FFE acedrg 311 'dictionary generator' +FFE 'acedrg_database' 12 'data source' +FFE rdkit 2019.09.1 'Chemoinformatics tool' +FFE servalcat 0.4.93 'optimization tool' +FFE metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/FLL.cif b/f/FLL.cif index 164bb8759..8015b1735 100644 --- a/f/FLL.cif +++ b/f/FLL.cif @@ -7,78 +7,79 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FLL FLL 'OCTAHEDRAL RU-PYRIDOCARBAZOLE ' NON-POLYMER 60 42 . +FLL FLL "OCTAHEDRAL RU-PYRIDOCARBAZOLE" NON-POLYMER 59 41 . data_comp_FLL loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FLL O41 O O 0.000 0.000 0.000 0.000 -FLL C33 C CR5 0.000 -0.288 1.142 0.400 -FLL N22 N NR15 0.000 0.337 1.829 1.318 -FLL HN22 H H 0.000 1.202 1.481 1.778 -FLL C34 C CR5 0.000 -0.197 2.986 1.623 -FLL O42 O O 0.000 0.226 3.814 2.452 -FLL C32 C CR56 0.000 -1.346 1.932 0.027 -FLL C35 C CR56 0.000 -1.317 3.094 0.827 -FLL C36 C CR66 0.000 -2.281 4.100 0.702 -FLL C37 C CR16 0.000 -2.284 5.261 1.402 -FLL H37 H H 0.000 -1.530 5.424 2.162 -FLL C38 C CR6 0.000 -3.223 6.233 1.168 -FLL F2 F F 0.000 -3.196 7.335 1.814 -FLL C31 C CR56 0.000 -2.365 1.791 -0.943 -FLL C24 C CR56 0.000 -3.371 2.756 -1.016 -FLL C40 C CR66 0.000 -3.319 3.920 -0.231 -FLL N23 N NR6 0.000 -4.224 4.888 -0.424 -FLL C39 C CR16 0.000 -4.169 6.024 0.230 -FLL H39 H H 0.000 -4.891 6.802 0.015 -FLL C30 C CR56 0.000 -2.653 0.921 -1.954 -FLL C29 C CR16 0.000 -1.971 -0.175 -2.454 -FLL H29 H H 0.000 -1.027 -0.478 -2.017 -FLL C28 C CR6 0.000 -2.518 -0.894 -3.539 -FLL O1 O OH1 0.000 -1.900 -1.885 -4.001 -FLL HO1 H H 0.000 -1.949 -1.846 -4.958 -FLL C27 C CR16 0.000 -3.749 -0.476 -4.089 -FLL H27 H H 0.000 -4.190 -1.020 -4.915 -FLL C26 C CR16 0.000 -4.400 0.657 -3.553 -FLL H26 H H 0.000 -5.347 0.988 -3.962 -FLL C25 C CR56 0.000 -3.816 1.338 -2.503 -FLL N21 N NT 0.000 -4.241 2.404 -1.928 -FLL RU20 RU RU 0.000 -5.539 4.147 -1.969 -FLL CL17 CL CL 0.000 -3.857 4.967 -3.671 -FLL C13 C CSP 0.000 -6.745 3.367 -3.562 -FLL O14 O O 0.000 -7.379 2.961 -4.391 -FLL N15 N N 0.000 -7.188 3.579 -0.658 -FLL C18 C CR6 0.000 -7.865 2.453 -0.435 -FLL C5 C CR16 0.000 -9.283 2.404 -0.422 -FLL H5 H H 0.000 -9.851 3.309 -0.598 -FLL C6 C CR16 0.000 -9.960 1.194 -0.182 -FLL H6 H H 0.000 -11.043 1.172 -0.165 -FLL C4 C CR16 0.000 -9.228 0.016 0.037 -FLL H4 H H 0.000 -9.746 -0.916 0.228 -FLL C3 C CR16 0.000 -7.822 0.047 0.006 -FLL H3 H H 0.000 -7.259 -0.864 0.164 -FLL C19 C CR16 0.000 -7.145 1.257 -0.229 -FLL H19 H H 0.000 -6.062 1.272 -0.251 -FLL C7 C CH2 0.000 -7.522 4.852 -0.187 -FLL H7 H H 0.000 -6.726 5.229 0.458 -FLL H7A H H 0.000 -8.455 4.804 0.379 -FLL C8 C CR6 0.000 -7.689 5.739 -1.321 -FLL N16 N NT 0.000 -6.653 6.006 -2.064 -FLL C9 C CR16 0.000 -8.912 6.296 -1.649 -FLL H9 H H 0.000 -9.789 6.088 -1.048 -FLL C10 C CR16 0.000 -8.997 7.103 -2.727 -FLL H10 H H 0.000 -9.951 7.532 -3.008 -FLL C12 C CR16 0.000 -7.879 7.381 -3.467 -FLL H12 H H 0.000 -7.934 8.037 -4.327 -FLL C11 C CR16 0.000 -6.706 6.822 -3.102 -FLL H11 H H 0.000 -5.806 7.042 -3.662 +FLL RU20 RU20 RU RU 5.00 -1.233 -0.313 -0.621 +FLL F2 F2 F F 0 -0.262 2.518 4.244 +FLL C38 C38 C CR6 0 0.211 1.757 3.242 +FLL C39 C39 C CR16 0 -0.658 1.296 2.241 +FLL N23 N23 N NRD6 -1 -0.208 0.554 1.236 +FLL N21 N21 N NRD5 1 0.762 -1.067 -0.891 +FLL N16 N16 N NRD6 1 -0.947 1.504 -1.532 +FLL C11 C11 C CR16 0 0.148 1.820 -2.241 +FLL C12 C12 C CR16 0 0.467 3.103 -2.608 +FLL C10 C10 C CR16 0 -0.383 4.118 -2.243 +FLL C9 C9 C CR16 0 -1.522 3.815 -1.521 +FLL C8 C8 C CR6 0 -1.779 2.498 -1.189 +FLL C7 C7 C CH2 0 -3.002 2.115 -0.397 +FLL C13 C13 C C -2 -1.419 -1.947 0.295 +FLL O14 O14 O O 0 -1.540 -3.007 0.888 +FLL N15 N15 N N -1 -3.193 0.663 -0.234 +FLL C18 C18 C CR6 0 -4.152 -0.014 0.552 +FLL C19 C19 C CR16 0 -4.742 0.571 1.693 +FLL C3 C3 C CR16 0 -5.691 -0.123 2.421 +FLL C4 C4 C CR16 0 -6.116 -1.365 2.012 +FLL C6 C6 C CR16 0 -5.583 -1.934 0.879 +FLL C5 C5 C CR16 0 -4.627 -1.264 0.138 +FLL CL17 CL17 CL CL -1 -2.183 -1.242 -2.645 +FLL C37 C37 C CR16 0 1.541 1.434 3.201 +FLL C36 C36 C CR66 0 2.044 0.632 2.163 +FLL C40 C40 C CR66 0 1.125 0.209 1.185 +FLL C35 C35 C CR56 0 3.407 0.221 2.027 +FLL C34 C34 C CR5 0 4.603 0.492 2.871 +FLL N22 N22 N NR15 0 5.671 -0.156 2.271 +FLL O42 O42 O O 0 4.691 1.145 3.896 +FLL C32 C32 C CR56 0 3.819 -0.581 0.958 +FLL C33 C33 C CR5 0 5.284 -0.819 1.123 +FLL O41 O41 O O 0 6.039 -1.463 0.416 +FLL C31 C31 C CR56 0 2.883 -0.998 -0.020 +FLL C24 C24 C CR56 0 1.544 -0.588 0.127 +FLL C30 C30 C CR56 0 2.875 -1.817 -1.257 +FLL C25 C25 C CR56 0 1.545 -1.824 -1.744 +FLL C29 C29 C CR16 0 3.864 -2.511 -1.933 +FLL C28 C28 C CR6 0 3.527 -3.203 -3.090 +FLL O1 O1 O OH1 0 4.548 -3.866 -3.715 +FLL C27 C27 C CR16 0 2.215 -3.204 -3.565 +FLL C26 C26 C CR16 0 1.208 -2.517 -2.901 +FLL H39 H39 H H 0 -1.573 1.512 2.283 +FLL H11 H11 H H 0 0.732 1.125 -2.490 +FLL H12 H12 H H 0 1.250 3.283 -3.102 +FLL H10 H10 H H 0 -0.193 5.011 -2.483 +FLL H9 H9 H H 0 -2.111 4.488 -1.264 +FLL H7 H7 H H 0 -3.792 2.489 -0.843 +FLL H7A H7A H H 0 -2.935 2.530 0.489 +FLL H19 H19 H H 0 -4.450 1.413 1.996 +FLL H3 H3 H H 0 -6.058 0.266 3.197 +FLL H4 H4 H H 0 -6.773 -1.827 2.509 +FLL H6 H6 H H 0 -5.875 -2.786 0.599 +FLL H5 H5 H H 0 -4.263 -1.667 -0.631 +FLL H37 H37 H H 0 2.116 1.751 3.870 +FLL HN22 HN22 H H 0 6.495 -0.147 2.583 +FLL H29 H29 H H 0 4.755 -2.512 -1.613 +FLL HO1 HO1 H H 0 4.258 -4.267 -4.418 +FLL H27 H27 H H 0 2.008 -3.679 -4.352 +FLL H26 H26 H H 0 0.327 -2.523 -3.227 loop_ _chem_comp_tree.comp_id @@ -86,153 +87,218 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -FLL O41 n/a C33 START -FLL C33 O41 C32 . -FLL N22 C33 C34 . -FLL HN22 N22 . . -FLL C34 N22 O42 . -FLL O42 C34 . . -FLL C32 C33 C31 . -FLL C35 C32 C36 . -FLL C36 C35 C37 . -FLL C37 C36 C38 . -FLL H37 C37 . . -FLL C38 C37 F2 . -FLL F2 C38 . . -FLL C31 C32 C30 . -FLL C24 C31 C40 . -FLL C40 C24 N23 . -FLL N23 C40 C39 . -FLL C39 N23 H39 . -FLL H39 C39 . . -FLL C30 C31 C29 . -FLL C29 C30 C28 . -FLL H29 C29 . . -FLL C28 C29 C27 . -FLL O1 C28 HO1 . -FLL HO1 O1 . . -FLL C27 C28 C26 . -FLL H27 C27 . . -FLL C26 C27 C25 . -FLL H26 C26 . . -FLL C25 C26 N21 . -FLL N21 C25 RU20 . -FLL RU20 N21 N15 . -FLL CL17 RU20 . . -FLL C13 RU20 O14 . -FLL O14 C13 . . -FLL N15 RU20 C7 . -FLL C18 N15 C5 . -FLL C5 C18 C6 . -FLL H5 C5 . . -FLL C6 C5 C4 . -FLL H6 C6 . . -FLL C4 C6 C3 . -FLL H4 C4 . . -FLL C3 C4 C19 . -FLL H3 C3 . . -FLL C19 C3 H19 . -FLL H19 C19 . . -FLL C7 N15 C8 . -FLL H7 C7 . . -FLL H7A C7 . . -FLL C8 C7 C9 . -FLL N16 C8 . . -FLL C9 C8 C10 . -FLL H9 C9 . . -FLL C10 C9 C12 . -FLL H10 C10 . . -FLL C12 C10 C11 . -FLL H12 C12 . . -FLL C11 C12 H11 . -FLL H11 C11 . END -FLL C38 C39 . ADD -FLL N23 RU20 . ADD -FLL RU20 N16 . ADD -FLL N21 C24 . ADD -FLL N16 C11 . ADD -FLL C18 C19 . ADD -FLL C36 C40 . ADD -FLL C35 C34 . ADD -FLL C30 C25 . ADD +FLL O41 n/a C33 START +FLL C33 O41 C32 . +FLL N22 C33 C34 . +FLL HN22 N22 . . +FLL C34 N22 O42 . +FLL O42 C34 . . +FLL C32 C33 C31 . +FLL C35 C32 C36 . +FLL C36 C35 C37 . +FLL C37 C36 C38 . +FLL H37 C37 . . +FLL C38 C37 F2 . +FLL F2 C38 . . +FLL C31 C32 C30 . +FLL C24 C31 C40 . +FLL C40 C24 N23 . +FLL N23 C40 C39 . +FLL C39 N23 H39 . +FLL H39 C39 . . +FLL C30 C31 C29 . +FLL C29 C30 C28 . +FLL H29 C29 . . +FLL C28 C29 C27 . +FLL O1 C28 HO1 . +FLL HO1 O1 . . +FLL C27 C28 C26 . +FLL H27 C27 . . +FLL C26 C27 C25 . +FLL H26 C26 . . +FLL C25 C26 N21 . +FLL N21 C25 RU20 . +FLL RU20 N21 N15 . +FLL CL17 RU20 . . +FLL C13 RU20 O14 . +FLL O14 C13 . . +FLL N15 RU20 C7 . +FLL C18 N15 C5 . +FLL C5 C18 C6 . +FLL H5 C5 . . +FLL C6 C5 C4 . +FLL H6 C6 . . +FLL C4 C6 C3 . +FLL H4 C4 . . +FLL C3 C4 C19 . +FLL H3 C3 . . +FLL C19 C3 H19 . +FLL H19 C19 . . +FLL C7 N15 C8 . +FLL H7 C7 . . +FLL H7A C7 . . +FLL C8 C7 C9 . +FLL N16 C8 . . +FLL C9 C8 C10 . +FLL H9 C9 . . +FLL C10 C9 C12 . +FLL H10 C10 . . +FLL C12 C10 C11 . +FLL H12 C12 . . +FLL C11 C12 H11 . +FLL H11 C11 . END +FLL C38 C39 . ADD +FLL N23 RU20 . ADD +FLL RU20 N16 . ADD +FLL N21 C24 . ADD +FLL N16 C11 . ADD +FLL C18 C19 . ADD +FLL C36 C40 . ADD +FLL C35 C34 . ADD +FLL C30 C25 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FLL F2 F(C[6]C[6]2) +FLL C38 C[6](C[6]C[6,6a]H)(C[6]N[6]H)(F){2|C<3>} +FLL C39 C[6](N[6]C[6,6a])(C[6]C[6]F)(H){1|H<1>,2|C<3>} +FLL N23 N[6](C[6,6a]C[5,6a]C[6,6a])(C[6]C[6]H){1|F<1>,1|N<2>,3|C<3>} +FLL N21 N[5](C[5,6a]C[5,6a]C[6,6a])(C[5,6a]C[5,6a]C[6a]){1|H<1>,1|N<2>,4|C<3>} +FLL N16 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +FLL C11 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +FLL C12 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +FLL C10 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +FLL C9 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +FLL C8 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|C<3>,2|H<1>} +FLL C7 C(C[6a]C[6a]N[6a])(NC[6a])(H)2 +FLL C13 C(O) +FLL O14 O(C) +FLL N15 N(C[6a]C[6a]2)(CC[6a]HH) +FLL C18 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +FLL C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +FLL C3 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +FLL C4 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +FLL C6 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +FLL C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +FLL CL17 Cl +FLL C37 C[6](C[6,6a]C[5,6a]C[6,6a])(C[6]C[6]F)(H){1|H<1>,1|N<2>,3|C<3>} +FLL C36 C[6,6a](C[5,6a]C[5,6a]C[5])(C[6,6a]C[5,6a]N[6])(C[6]C[6]H){1|F<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>} +FLL C40 C[6,6a](C[5,6a]C[5,6a]N[5])(C[6,6a]C[5,6a]C[6])(N[6]C[6]){2|H<1>,5|C<3>} +FLL C35 C[5,6a](C[5,6a]C[5,6a]C[5])(C[6,6a]C[6,6a]C[6])(C[5]N[5]O){1|N<2>,1|O<1>,2|H<1>,3|C<3>} +FLL C34 C[5](C[5,6a]C[5,6a]C[6,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +FLL N22 N[5](C[5]C[5,6a]O)2(H){2|C<3>} +FLL O42 O(C[5]C[5,6a]N[5]) +FLL C32 C[5,6a](C[5,6a]C[6,6a]C[5])(C[5,6a]C[5,6a]2)(C[5]N[5]O){1|H<1>,1|N<2>,1|O<1>,4|C<3>} +FLL C33 C[5](C[5,6a]C[5,6a]2)(N[5]C[5]H)(O){1|O<1>,3|C<3>} +FLL O41 O(C[5]C[5,6a]N[5]) +FLL C31 C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]C[5])(C[5,6a]C[6,6a]N[5]){1|H<1>,1|N<2>,1|N<3>,1|O<1>,4|C<3>} +FLL C24 C[5,6a](C[6,6a]C[6,6a]N[6])(C[5,6a]C[5,6a]2)(N[5]C[5,6a]){6|C<3>} +FLL C30 C[5,6a](C[5,6a]C[6a]N[5])(C[5,6a]C[5,6a]2)(C[6a]C[6a]H){1|H<1>,1|O<2>,4|C<3>} +FLL C25 C[5,6a](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]H)(N[5]C[5,6a]){2|H<1>,3|C<3>} +FLL C29 C[6a](C[5,6a]C[5,6a]2)(C[6a]C[6a]O)(H){1|H<1>,1|N<2>,3|C<3>} +FLL C28 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(OH){1|H<1>,2|C<3>} +FLL O1 O(C[6a]C[6a]2)(H) +FLL C27 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} +FLL C26 C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(H){1|O<2>,3|C<3>} +FLL H39 H(C[6]C[6]N[6]) +FLL H11 H(C[6a]C[6a]N[6a]) +FLL H12 H(C[6a]C[6a]2) +FLL H10 H(C[6a]C[6a]2) +FLL H9 H(C[6a]C[6a]2) +FLL H7 H(CC[6a]HN) +FLL H7A H(CC[6a]HN) +FLL H19 H(C[6a]C[6a]2) +FLL H3 H(C[6a]C[6a]2) +FLL H4 H(C[6a]C[6a]2) +FLL H6 H(C[6a]C[6a]2) +FLL H5 H(C[6a]C[6a]2) +FLL H37 H(C[6]C[6,6a]C[6]) +FLL HN22 H(N[5]C[5]2) +FLL H29 H(C[6a]C[5,6a]C[6a]) +FLL HO1 H(OC[6a]) +FLL H27 H(C[6a]C[6a]2) +FLL H26 H(C[6a]C[5,6a]C[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FLL F2 C38 single 1.345 0.020 1.345 0.020 -FLL C38 C37 single 1.390 0.020 1.390 0.020 -FLL C38 C39 double 1.390 0.020 1.390 0.020 -FLL C39 N23 single 1.337 0.020 1.337 0.020 -FLL N23 C40 single 1.410 0.020 1.410 0.020 -FLL N23 RU20 single 2.160 0.020 2.160 0.020 -FLL RU20 N16 single 2.169 0.020 2.169 0.020 -FLL RU20 N21 single 2.174 0.020 2.174 0.020 -FLL N21 C25 double 1.405 0.020 1.405 0.020 -FLL N21 C24 single 1.405 0.020 1.405 0.020 -FLL N16 C11 single 1.405 0.020 1.405 0.020 -FLL C11 C12 double 1.390 0.020 1.390 0.020 -FLL C12 C10 single 1.390 0.020 1.390 0.020 -FLL C10 C9 double 1.390 0.020 1.390 0.020 -FLL N16 C8 double 1.405 0.020 1.405 0.020 -FLL C9 C8 single 1.390 0.020 1.390 0.020 -FLL C8 C7 single 1.511 0.020 1.511 0.020 -FLL C13 RU20 single 2.145 0.020 2.145 0.020 -FLL O14 C13 triple 1.130 0.020 1.130 0.020 -FLL N15 RU20 single 2.181 0.020 2.181 0.020 -FLL C7 N15 single 1.455 0.020 1.455 0.020 -FLL C18 N15 single 1.400 0.020 1.400 0.020 -FLL C18 C19 single 1.390 0.020 1.390 0.020 -FLL C19 C3 double 1.390 0.020 1.390 0.020 -FLL C3 C4 single 1.390 0.020 1.390 0.020 -FLL C4 C6 double 1.390 0.020 1.390 0.020 -FLL C6 C5 single 1.390 0.020 1.390 0.020 -FLL C5 C18 double 1.390 0.020 1.390 0.020 -FLL CL17 RU20 single 2.530 0.020 2.530 0.020 -FLL C37 C36 double 1.390 0.020 1.390 0.020 -FLL C36 C35 single 1.390 0.020 1.390 0.020 -FLL C36 C40 single 1.490 0.020 1.490 0.020 -FLL C35 C34 single 1.490 0.020 1.490 0.020 -FLL O42 C34 double 1.285 0.020 1.285 0.020 -FLL C34 N22 single 1.340 0.020 1.340 0.020 -FLL C35 C32 double 1.490 0.020 1.490 0.020 -FLL C32 C33 single 1.490 0.020 1.490 0.020 -FLL N22 C33 single 1.340 0.020 1.340 0.020 -FLL C33 O41 double 1.285 0.020 1.285 0.020 -FLL C31 C32 single 1.490 0.020 1.490 0.020 -FLL C40 C24 double 1.390 0.020 1.390 0.020 -FLL C24 C31 single 1.490 0.020 1.490 0.020 -FLL C30 C31 double 1.490 0.020 1.490 0.020 -FLL C29 C30 single 1.390 0.020 1.390 0.020 -FLL C30 C25 single 1.490 0.020 1.490 0.020 -FLL C28 C29 double 1.390 0.020 1.390 0.020 -FLL O1 C28 single 1.362 0.020 1.362 0.020 -FLL C27 C28 single 1.390 0.020 1.390 0.020 -FLL C25 C26 single 1.390 0.020 1.390 0.020 -FLL C26 C27 double 1.390 0.020 1.390 0.020 -FLL H39 C39 single 1.082 0.013 0.975 0.010 -FLL H11 C11 single 1.082 0.013 0.975 0.010 -FLL H12 C12 single 1.082 0.013 0.975 0.010 -FLL H10 C10 single 1.082 0.013 0.975 0.010 -FLL H9 C9 single 1.082 0.013 0.975 0.010 -FLL H7 C7 single 1.089 0.010 0.989 0.005 -FLL H7A C7 single 1.089 0.010 0.989 0.005 -FLL H19 C19 single 1.082 0.013 0.975 0.010 -FLL H3 C3 single 1.082 0.013 0.975 0.010 -FLL H4 C4 single 1.082 0.013 0.975 0.010 -FLL H6 C6 single 1.082 0.013 0.975 0.010 -FLL H5 C5 single 1.082 0.013 0.975 0.010 -FLL H37 C37 single 1.082 0.013 0.975 0.010 -FLL HN22 N22 single 1.016 0.010 0.899 0.007 -FLL H29 C29 single 1.082 0.013 0.975 0.010 -FLL HO1 O1 single 0.970 0.012 0.839 0.014 -FLL H27 C27 single 1.082 0.013 0.975 0.010 -FLL H26 C26 single 1.082 0.013 0.975 0.010 +FLL RU20 N23 SINGLE n 2.11 0.1 2.11 0.1 +FLL RU20 N16 SINGLE n 2.11 0.1 2.11 0.1 +FLL RU20 N21 SINGLE n 2.11 0.1 2.11 0.1 +FLL C13 RU20 SINGLE n 1.88 0.03 1.88 0.03 +FLL N15 RU20 SINGLE n 2.11 0.1 2.11 0.1 +FLL CL17 RU20 SINGLE n 2.42 0.04 2.42 0.04 +FLL F2 C38 SINGLE n 1.344 0.0169 1.344 0.0169 +FLL C38 C37 SINGLE n 1.360 0.0151 1.360 0.0151 +FLL C38 C39 DOUBLE n 1.400 0.0114 1.400 0.0114 +FLL C39 N23 SINGLE n 1.320 0.0152 1.320 0.0152 +FLL N23 C40 SINGLE n 1.368 0.0200 1.368 0.0200 +FLL N21 C25 DOUBLE n 1.379 0.0200 1.379 0.0200 +FLL N21 C24 SINGLE n 1.372 0.0178 1.372 0.0178 +FLL N16 C11 DOUBLE y 1.342 0.0111 1.342 0.0111 +FLL C11 C12 SINGLE y 1.373 0.0197 1.373 0.0197 +FLL C12 C10 DOUBLE y 1.373 0.0137 1.373 0.0137 +FLL C10 C9 SINGLE y 1.381 0.0133 1.381 0.0133 +FLL N16 C8 SINGLE y 1.341 0.0149 1.341 0.0149 +FLL C9 C8 DOUBLE y 1.381 0.0141 1.381 0.0141 +FLL C8 C7 SINGLE n 1.502 0.0142 1.502 0.0142 +FLL C13 O14 DOUBLE n 1.220 0.0200 1.220 0.0200 +FLL C7 N15 SINGLE n 1.459 0.0167 1.459 0.0167 +FLL N15 C18 SINGLE n 1.383 0.0200 1.383 0.0200 +FLL C18 C19 DOUBLE y 1.396 0.0192 1.396 0.0192 +FLL C19 C3 SINGLE y 1.383 0.0107 1.383 0.0107 +FLL C3 C4 DOUBLE y 1.376 0.0151 1.376 0.0151 +FLL C4 C6 SINGLE y 1.377 0.0146 1.377 0.0146 +FLL C6 C5 DOUBLE y 1.383 0.0107 1.383 0.0107 +FLL C18 C5 SINGLE y 1.396 0.0192 1.396 0.0192 +FLL C37 C36 DOUBLE n 1.398 0.0129 1.398 0.0129 +FLL C36 C35 SINGLE y 1.427 0.0133 1.427 0.0133 +FLL C36 C40 SINGLE y 1.409 0.0193 1.409 0.0193 +FLL C35 C34 SINGLE n 1.486 0.0126 1.486 0.0126 +FLL C34 O42 DOUBLE n 1.219 0.0100 1.219 0.0100 +FLL C34 N22 SINGLE n 1.386 0.0106 1.386 0.0106 +FLL C35 C32 DOUBLE y 1.395 0.0121 1.395 0.0121 +FLL C32 C33 SINGLE n 1.493 0.0132 1.493 0.0132 +FLL N22 C33 SINGLE n 1.381 0.0127 1.381 0.0127 +FLL C33 O41 DOUBLE n 1.219 0.0100 1.219 0.0100 +FLL C32 C31 SINGLE y 1.405 0.0200 1.405 0.0200 +FLL C40 C24 DOUBLE y 1.403 0.0200 1.403 0.0200 +FLL C31 C24 SINGLE y 1.413 0.0200 1.413 0.0200 +FLL C31 C30 DOUBLE n 1.484 0.0100 1.484 0.0100 +FLL C30 C29 SINGLE y 1.385 0.0100 1.385 0.0100 +FLL C30 C25 SINGLE y 1.421 0.0200 1.421 0.0200 +FLL C29 C28 DOUBLE y 1.388 0.0140 1.388 0.0140 +FLL C28 O1 SINGLE n 1.365 0.0100 1.365 0.0100 +FLL C28 C27 SINGLE y 1.392 0.0100 1.392 0.0100 +FLL C25 C26 SINGLE y 1.391 0.0100 1.391 0.0100 +FLL C27 C26 DOUBLE y 1.388 0.0101 1.388 0.0101 +FLL C39 H39 SINGLE n 1.085 0.0150 0.941 0.0103 +FLL C11 H11 SINGLE n 1.085 0.0150 0.943 0.0157 +FLL C12 H12 SINGLE n 1.085 0.0150 0.943 0.0187 +FLL C10 H10 SINGLE n 1.085 0.0150 0.944 0.0160 +FLL C9 H9 SINGLE n 1.085 0.0150 0.931 0.0200 +FLL C7 H7 SINGLE n 1.092 0.0100 0.981 0.0143 +FLL C7 H7A SINGLE n 1.092 0.0100 0.981 0.0143 +FLL C19 H19 SINGLE n 1.085 0.0150 0.942 0.0189 +FLL C3 H3 SINGLE n 1.085 0.0150 0.943 0.0195 +FLL C4 H4 SINGLE n 1.085 0.0150 0.944 0.0170 +FLL C6 H6 SINGLE n 1.085 0.0150 0.943 0.0195 +FLL C5 H5 SINGLE n 1.085 0.0150 0.942 0.0189 +FLL C37 H37 SINGLE n 1.085 0.0150 0.939 0.0162 +FLL N22 HN22 SINGLE n 1.013 0.0120 0.881 0.0200 +FLL C29 H29 SINGLE n 1.085 0.0150 0.947 0.0102 +FLL O1 HO1 SINGLE n 0.966 0.0059 0.858 0.0200 +FLL C27 H27 SINGLE n 1.085 0.0150 0.942 0.0152 +FLL C26 H26 SINGLE n 1.085 0.0150 0.940 0.0151 loop_ _chem_comp_angle.comp_id @@ -241,128 +307,128 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FLL O41 C33 N22 108.000 3.000 -FLL O41 C33 C32 108.000 3.000 -FLL N22 C33 C32 108.000 3.000 -FLL C33 N22 HN22 126.000 3.000 -FLL C33 N22 C34 108.000 3.000 -FLL HN22 N22 C34 126.000 3.000 -FLL N22 C34 O42 108.000 3.000 -FLL N22 C34 C35 108.000 3.000 -FLL O42 C34 C35 108.000 3.000 -FLL C33 C32 C35 108.000 3.000 -FLL C33 C32 C31 108.000 3.000 -FLL C35 C32 C31 120.000 3.000 -FLL C32 C35 C36 120.000 3.000 -FLL C32 C35 C34 108.000 3.000 -FLL C36 C35 C34 120.000 3.000 -FLL C35 C36 C37 120.000 3.000 -FLL C35 C36 C40 120.000 3.000 -FLL C37 C36 C40 120.000 3.000 -FLL C36 C37 H37 120.000 3.000 -FLL C36 C37 C38 120.000 3.000 -FLL H37 C37 C38 120.000 3.000 -FLL C37 C38 F2 120.000 3.000 -FLL C37 C38 C39 120.000 3.000 -FLL F2 C38 C39 120.000 3.000 -FLL C32 C31 C24 120.000 3.000 -FLL C32 C31 C30 120.000 3.000 -FLL C24 C31 C30 120.000 3.000 -FLL C31 C24 C40 120.000 3.000 -FLL C31 C24 N21 120.000 3.000 -FLL C40 C24 N21 120.000 3.000 -FLL C24 C40 N23 120.000 3.000 -FLL C24 C40 C36 120.000 3.000 -FLL N23 C40 C36 120.000 3.000 -FLL C40 N23 C39 120.000 3.000 -FLL C40 N23 RU20 120.000 3.000 -FLL C39 N23 RU20 120.000 3.000 -FLL N23 C39 H39 120.000 3.000 -FLL N23 C39 C38 120.000 3.000 -FLL H39 C39 C38 120.000 3.000 -FLL C31 C30 C29 120.000 3.000 -FLL C31 C30 C25 120.000 3.000 -FLL C29 C30 C25 120.000 3.000 -FLL C30 C29 H29 120.000 3.000 -FLL C30 C29 C28 120.000 3.000 -FLL H29 C29 C28 120.000 3.000 -FLL C29 C28 O1 120.000 3.000 -FLL C29 C28 C27 120.000 3.000 -FLL O1 C28 C27 120.000 3.000 -FLL C28 O1 HO1 109.470 3.000 -FLL C28 C27 H27 120.000 3.000 -FLL C28 C27 C26 120.000 3.000 -FLL H27 C27 C26 120.000 3.000 -FLL C27 C26 H26 120.000 3.000 -FLL C27 C26 C25 120.000 3.000 -FLL H26 C26 C25 120.000 3.000 -FLL C26 C25 N21 120.000 3.000 -FLL C26 C25 C30 120.000 3.000 -FLL N21 C25 C30 120.000 3.000 -FLL C25 N21 RU20 109.500 3.000 -FLL C25 N21 C24 109.500 3.000 -FLL RU20 N21 C24 109.500 3.000 -FLL N21 RU20 CL17 90.000 3.000 -FLL N21 RU20 C13 90.000 3.000 -FLL N21 RU20 N15 90.000 3.000 -FLL N21 RU20 N23 90.000 3.000 -FLL N21 RU20 N16 180.000 3.000 -FLL CL17 RU20 C13 90.000 3.000 -FLL CL17 RU20 N15 180.000 3.000 -FLL C13 RU20 N15 90.000 3.000 -FLL N23 RU20 N16 90.000 3.000 -FLL CL17 RU20 N23 90.000 3.000 -FLL C13 RU20 N23 180.000 3.000 -FLL N15 RU20 N23 90.000 3.000 -FLL CL17 RU20 N16 90.000 3.000 -FLL C13 RU20 N16 90.000 3.000 -FLL N15 RU20 N16 90.000 3.000 -FLL RU20 C13 O14 180.000 3.000 -FLL RU20 N15 C18 120.000 3.000 -FLL RU20 N15 C7 120.000 3.000 -FLL C18 N15 C7 120.000 3.000 -FLL N15 C18 C5 120.000 3.000 -FLL N15 C18 C19 120.000 3.000 -FLL C5 C18 C19 120.000 3.000 -FLL C18 C5 H5 120.000 3.000 -FLL C18 C5 C6 120.000 3.000 -FLL H5 C5 C6 120.000 3.000 -FLL C5 C6 H6 120.000 3.000 -FLL C5 C6 C4 120.000 3.000 -FLL H6 C6 C4 120.000 3.000 -FLL C6 C4 H4 120.000 3.000 -FLL C6 C4 C3 120.000 3.000 -FLL H4 C4 C3 120.000 3.000 -FLL C4 C3 H3 120.000 3.000 -FLL C4 C3 C19 120.000 3.000 -FLL H3 C3 C19 120.000 3.000 -FLL C3 C19 H19 120.000 3.000 -FLL C3 C19 C18 120.000 3.000 -FLL H19 C19 C18 120.000 3.000 -FLL N15 C7 H7 109.470 3.000 -FLL N15 C7 H7A 109.470 3.000 -FLL N15 C7 C8 109.470 3.000 -FLL H7 C7 H7A 107.900 3.000 -FLL H7 C7 C8 109.470 3.000 -FLL H7A C7 C8 109.470 3.000 -FLL C7 C8 N16 120.000 3.000 -FLL C7 C8 C9 120.000 3.000 -FLL N16 C8 C9 120.000 3.000 -FLL C8 N16 RU20 109.500 3.000 -FLL C8 N16 C11 109.500 3.000 -FLL RU20 N16 C11 109.500 3.000 -FLL C8 C9 H9 120.000 3.000 -FLL C8 C9 C10 120.000 3.000 -FLL H9 C9 C10 120.000 3.000 -FLL C9 C10 H10 120.000 3.000 -FLL C9 C10 C12 120.000 3.000 -FLL H10 C10 C12 120.000 3.000 -FLL C10 C12 H12 120.000 3.000 -FLL C10 C12 C11 120.000 3.000 -FLL H12 C12 C11 120.000 3.000 -FLL C12 C11 H11 120.000 3.000 -FLL C12 C11 N16 120.000 3.000 -FLL H11 C11 N16 120.000 3.000 +FLL RU20 N23 C39 120.8760 5.0 +FLL RU20 N23 C40 120.8760 5.0 +FLL RU20 N16 C11 120.9970 5.0 +FLL RU20 N16 C8 120.9970 5.0 +FLL RU20 N21 C25 126.7125 5.0 +FLL RU20 N21 C24 126.7125 5.0 +FLL RU20 C13 O14 180.00 5.0 +FLL RU20 N15 C7 120.2460 5.0 +FLL RU20 N15 C18 120.2460 5.0 +FLL F2 C38 C37 119.844 3.00 +FLL F2 C38 C39 119.952 3.00 +FLL C37 C38 C39 120.205 3.00 +FLL C38 C39 N23 121.466 3.00 +FLL C38 C39 H39 119.281 3.00 +FLL N23 C39 H39 119.253 1.50 +FLL C39 N23 C40 118.248 1.84 +FLL C25 N21 C24 106.575 3.00 +FLL C11 N16 C8 118.006 1.50 +FLL N16 C11 C12 123.561 1.50 +FLL N16 C11 H11 117.950 1.50 +FLL C12 C11 H11 118.489 1.50 +FLL C11 C12 C10 118.363 1.50 +FLL C11 C12 H12 120.751 1.50 +FLL C10 C12 H12 120.886 1.50 +FLL C12 C10 C9 118.981 1.50 +FLL C12 C10 H10 120.525 1.50 +FLL C9 C10 H10 120.494 1.50 +FLL C10 C9 C8 118.939 1.50 +FLL C10 C9 H9 120.667 1.50 +FLL C8 C9 H9 120.404 1.50 +FLL N16 C8 C9 122.141 1.50 +FLL N16 C8 C7 116.143 1.56 +FLL C9 C8 C7 121.716 1.50 +FLL C8 C7 N15 110.987 3.00 +FLL C8 C7 H7 108.881 2.00 +FLL C8 C7 H7A 108.881 2.00 +FLL N15 C7 H7 108.991 1.50 +FLL N15 C7 H7A 108.991 1.50 +FLL H7 C7 H7A 107.909 1.50 +FLL C7 N15 C18 119.508 3.00 +FLL N15 C18 C19 120.513 1.50 +FLL N15 C18 C5 120.513 1.50 +FLL C19 C18 C5 118.975 1.62 +FLL C18 C19 C3 120.173 1.50 +FLL C18 C19 H19 119.759 1.50 +FLL C3 C19 H19 120.071 1.50 +FLL C19 C3 C4 120.425 1.50 +FLL C19 C3 H3 119.636 1.50 +FLL C4 C3 H3 119.939 1.50 +FLL C3 C4 C6 119.822 1.50 +FLL C3 C4 H4 120.089 1.50 +FLL C6 C4 H4 120.089 1.50 +FLL C4 C6 C5 120.425 1.50 +FLL C4 C6 H6 119.939 1.50 +FLL C5 C6 H6 119.636 1.50 +FLL C6 C5 C18 120.173 1.50 +FLL C6 C5 H5 120.071 1.50 +FLL C18 C5 H5 119.759 1.50 +FLL C38 C37 C36 119.803 1.50 +FLL C38 C37 H37 119.996 1.50 +FLL C36 C37 H37 120.201 1.50 +FLL C37 C36 C35 121.012 3.00 +FLL C37 C36 C40 119.366 3.00 +FLL C35 C36 C40 119.621 1.89 +FLL N23 C40 C36 120.911 1.50 +FLL N23 C40 C24 119.467 3.00 +FLL C36 C40 C24 119.621 1.89 +FLL C36 C35 C34 130.679 1.50 +FLL C36 C35 C32 121.514 1.50 +FLL C34 C35 C32 107.808 2.09 +FLL C35 C34 O42 128.845 1.76 +FLL C35 C34 N22 106.664 1.50 +FLL O42 C34 N22 124.492 1.50 +FLL C34 N22 C33 111.057 1.50 +FLL C34 N22 HN22 124.472 3.00 +FLL C33 N22 HN22 124.472 3.00 +FLL C35 C32 C33 107.808 2.09 +FLL C35 C32 C31 119.970 3.00 +FLL C33 C32 C31 132.222 3.00 +FLL C32 C33 N22 106.664 1.50 +FLL C32 C33 O41 128.811 1.50 +FLL N22 C33 O41 124.526 1.50 +FLL C32 C31 C24 118.527 3.00 +FLL C32 C31 C30 134.026 3.00 +FLL C24 C31 C30 107.447 2.25 +FLL N21 C24 C40 131.125 3.00 +FLL N21 C24 C31 108.127 3.00 +FLL C40 C24 C31 120.747 2.65 +FLL C31 C30 C29 131.400 1.50 +FLL C31 C30 C25 108.763 3.00 +FLL C29 C30 C25 119.837 1.50 +FLL N21 C25 C30 109.087 3.00 +FLL N21 C25 C26 129.654 1.50 +FLL C30 C25 C26 121.259 1.50 +FLL C30 C29 C28 118.869 1.50 +FLL C30 C29 H29 120.318 1.50 +FLL C28 C29 H29 120.814 1.50 +FLL C29 C28 O1 119.091 3.00 +FLL C29 C28 C27 120.908 1.50 +FLL O1 C28 C27 120.001 3.00 +FLL C28 O1 HO1 109.208 1.50 +FLL C28 C27 C26 121.033 1.50 +FLL C28 C27 H27 119.398 1.50 +FLL C26 C27 H27 119.569 1.50 +FLL C25 C26 C27 118.095 2.42 +FLL C25 C26 H26 121.123 1.50 +FLL C27 C26 H26 120.782 1.50 +FLL CL17 RU20 N23 180.0 5.0 +FLL CL17 RU20 N21 90.0 5.0 +FLL CL17 RU20 N16 90.0 5.0 +FLL CL17 RU20 N15 90.0 5.0 +FLL CL17 RU20 C13 90.0 5.0 +FLL N23 RU20 N21 90.0 5.0 +FLL N23 RU20 N16 90.0 5.0 +FLL N23 RU20 N15 90.0 5.0 +FLL N23 RU20 C13 90.0 5.0 +FLL N21 RU20 N16 90.0 5.0 +FLL N21 RU20 N15 180.0 5.0 +FLL N21 RU20 C13 90.0 5.0 +FLL N16 RU20 N15 90.0 5.0 +FLL N16 RU20 C13 180.0 5.0 +FLL N15 RU20 C13 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -374,129 +440,193 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FLL CONST_1 O41 C33 N22 C34 180.000 0.000 0 -FLL CONST_2 C33 N22 C34 O42 180.000 0.000 0 -FLL CONST_3 O41 C33 C32 C31 0.000 0.000 0 -FLL CONST_4 C33 C32 C35 C36 180.000 0.000 0 -FLL CONST_5 C32 C35 C34 N22 0.000 0.000 0 -FLL CONST_6 C32 C35 C36 C37 180.000 0.000 0 -FLL CONST_7 C35 C36 C40 C24 0.000 0.000 0 -FLL CONST_8 C35 C36 C37 C38 180.000 0.000 0 -FLL CONST_9 C36 C37 C38 F2 180.000 0.000 0 -FLL CONST_10 C37 C38 C39 N23 0.000 0.000 0 -FLL CONST_11 C33 C32 C31 C30 0.000 0.000 0 -FLL CONST_12 C32 C31 C24 C40 0.000 0.000 0 -FLL CONST_13 C31 C24 C40 N23 180.000 0.000 0 -FLL CONST_14 C24 C40 N23 C39 180.000 0.000 0 -FLL CONST_15 C40 N23 RU20 N21 0.000 0.000 0 -FLL CONST_16 C40 N23 C39 C38 0.000 0.000 0 -FLL CONST_17 C32 C31 C30 C29 0.000 0.000 0 -FLL CONST_18 C31 C30 C25 C26 180.000 0.000 0 -FLL CONST_19 C31 C30 C29 C28 180.000 0.000 0 -FLL CONST_20 C30 C29 C28 C27 0.000 0.000 0 -FLL var_1 C29 C28 O1 HO1 -137.799 20.000 1 -FLL CONST_21 C29 C28 C27 C26 0.000 0.000 0 -FLL CONST_22 C28 C27 C26 C25 0.000 0.000 0 -FLL CONST_23 C27 C26 C25 N21 180.000 0.000 0 -FLL CONST_24 C26 C25 N21 RU20 -30.000 0.000 0 -FLL CONST_25 C25 N21 C24 C31 0.000 0.000 0 -FLL var_2 C24 N21 RU20 N23 0.000 20.000 1 -FLL var_3 C8 N16 RU20 N15 0.000 20.000 1 -FLL var_4 O14 C13 RU20 N21 180.000 20.000 1 -FLL var_5 C7 N15 RU20 N16 0.000 20.000 1 -FLL var_6 RU20 N15 C18 C5 -130.782 20.000 1 -FLL CONST_26 N15 C18 C19 C3 180.000 0.000 0 -FLL CONST_27 N15 C18 C5 C6 180.000 0.000 0 -FLL CONST_28 C18 C5 C6 C4 0.000 0.000 0 -FLL CONST_29 C5 C6 C4 C3 0.000 0.000 0 -FLL CONST_30 C6 C4 C3 C19 0.000 0.000 0 -FLL CONST_31 C4 C3 C19 C18 0.000 0.000 0 -FLL var_7 RU20 N15 C7 C8 60.000 20.000 1 -FLL var_8 N15 C7 C8 C9 120.000 20.000 2 -FLL var_9 C7 C8 N16 RU20 30.000 20.000 1 -FLL CONST_32 C8 N16 C11 C12 0.000 0.000 0 -FLL CONST_33 C7 C8 C9 C10 180.000 0.000 0 -FLL CONST_34 C8 C9 C10 C12 0.000 0.000 0 -FLL CONST_35 C9 C10 C12 C11 0.000 0.000 0 -FLL CONST_36 C10 C12 C11 N16 0.000 0.000 0 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -FLL chir_01 N21 RU20 C24 C25 positiv . . . . . -FLL chir_02 N16 RU20 C11 C8 negativ . . . . . -FLL chir_03 RU20 N21 N16 C13 cross4 CL17 N23 N15 . . +FLL sp2_sp3_1 N16 C8 C7 N15 -90.000 20.0 6 +FLL sp2_sp3_2 C18 N15 C7 C8 120.000 20.0 6 +FLL sp2_sp2_1 C19 C18 N15 C7 180.000 5.0 2 +FLL const_0 N15 C18 C19 C3 180.000 0.0 1 +FLL const_1 N15 C18 C5 C6 180.000 0.0 1 +FLL const_2 C18 C19 C3 C4 0.000 0.0 1 +FLL const_3 C19 C3 C4 C6 0.000 0.0 1 +FLL const_4 C3 C4 C6 C5 0.000 0.0 1 +FLL const_5 C18 C5 C6 C4 0.000 0.0 1 +FLL sp2_sp2_2 F2 C38 C39 N23 180.000 5.0 1 +FLL sp2_sp2_3 C36 C37 C38 F2 180.000 5.0 1 +FLL sp2_sp2_4 C35 C36 C37 C38 180.000 5.0 1 +FLL const_6 C37 C36 C40 N23 0.000 0.0 1 +FLL const_7 C34 C35 C36 C37 0.000 0.0 1 +FLL const_8 N21 C24 C40 N23 0.000 0.0 1 +FLL sp2_sp2_5 O42 C34 C35 C36 0.000 5.0 1 +FLL const_9 C33 C32 C35 C36 180.000 0.0 1 +FLL sp2_sp2_6 O42 C34 N22 C33 180.000 5.0 1 +FLL sp2_sp2_7 O41 C33 N22 C34 180.000 5.0 1 +FLL sp2_sp2_8 C35 C32 C33 O41 180.000 5.0 1 +FLL const_10 C24 C31 C32 C35 0.000 0.0 1 +FLL sp2_sp2_9 C38 C39 N23 C40 0.000 5.0 1 +FLL const_11 N21 C24 C31 C32 180.000 0.0 1 +FLL sp2_sp2_10 C29 C30 C31 C32 0.000 5.0 1 +FLL const_12 N21 C25 C30 C31 0.000 0.0 1 +FLL const_13 C28 C29 C30 C31 180.000 0.0 1 +FLL const_14 N21 C25 C26 C27 180.000 0.0 1 +FLL const_15 O1 C28 C29 C30 180.000 0.0 1 +FLL sp2_sp2_11 C29 C28 O1 HO1 180.000 5.0 2 +FLL const_16 C26 C27 C28 O1 180.000 0.0 1 +FLL const_17 C25 C26 C27 C28 0.000 0.0 1 +FLL sp2_sp2_12 C36 C40 N23 C39 0.000 5.0 1 +FLL sp2_sp2_13 C40 C24 N21 C25 180.000 5.0 1 +FLL sp2_sp2_14 C30 C25 N21 C24 0.000 5.0 1 +FLL const_18 C7 C8 N16 C11 180.000 0.0 1 +FLL const_19 C12 C11 N16 C8 0.000 0.0 1 +FLL const_20 N16 C11 C12 C10 0.000 0.0 1 +FLL const_21 C9 C10 C12 C11 0.000 0.0 1 +FLL const_22 C12 C10 C9 C8 0.000 0.0 1 +FLL const_23 C7 C8 C9 C10 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -FLL plan-1 C38 0.020 -FLL plan-1 F2 0.020 -FLL plan-1 C39 0.020 -FLL plan-1 C37 0.020 -FLL plan-1 N23 0.020 -FLL plan-1 H39 0.020 -FLL plan-1 RU20 0.020 -FLL plan-1 C40 0.020 -FLL plan-1 C36 0.020 -FLL plan-1 H37 0.020 -FLL plan-1 C35 0.020 -FLL plan-1 C31 0.020 -FLL plan-1 C24 0.020 -FLL plan-1 C34 0.020 -FLL plan-1 C32 0.020 -FLL plan-1 N22 0.020 -FLL plan-1 C33 0.020 -FLL plan-1 O42 0.020 -FLL plan-1 HN22 0.020 -FLL plan-1 O41 0.020 -FLL plan-1 C30 0.020 -FLL plan-1 N21 0.020 -FLL plan-1 C25 0.020 -FLL plan-1 C29 0.020 -FLL plan-1 C28 0.020 -FLL plan-1 C27 0.020 -FLL plan-1 C26 0.020 -FLL plan-1 H29 0.020 -FLL plan-1 O1 0.020 -FLL plan-1 H27 0.020 -FLL plan-1 H26 0.020 -FLL plan-2 C11 0.020 -FLL plan-2 N16 0.020 -FLL plan-2 C12 0.020 -FLL plan-2 H11 0.020 -FLL plan-2 C10 0.020 -FLL plan-2 C9 0.020 -FLL plan-2 C8 0.020 -FLL plan-2 H12 0.020 -FLL plan-2 H10 0.020 -FLL plan-2 H9 0.020 -FLL plan-2 C7 0.020 -FLL plan-3 N15 0.020 -FLL plan-3 RU20 0.020 -FLL plan-3 C7 0.020 -FLL plan-3 C18 0.020 -FLL plan-4 C18 0.020 -FLL plan-4 N15 0.020 -FLL plan-4 C19 0.020 -FLL plan-4 C5 0.020 -FLL plan-4 C3 0.020 -FLL plan-4 C4 0.020 -FLL plan-4 C6 0.020 -FLL plan-4 H19 0.020 -FLL plan-4 H3 0.020 -FLL plan-4 H4 0.020 -FLL plan-4 H6 0.020 -FLL plan-4 H5 0.020 +FLL plan-11 RU20 0.060 +FLL plan-11 N23 0.060 +FLL plan-11 C39 0.060 +FLL plan-11 C40 0.060 +FLL plan-12 RU20 0.060 +FLL plan-12 N16 0.060 +FLL plan-12 C11 0.060 +FLL plan-12 C8 0.060 +FLL plan-13 RU20 0.060 +FLL plan-13 N21 0.060 +FLL plan-13 C25 0.060 +FLL plan-13 C24 0.060 +FLL plan-14 RU20 0.060 +FLL plan-14 N15 0.060 +FLL plan-14 C7 0.060 +FLL plan-14 C18 0.060 +FLL plan-1 C10 0.020 +FLL plan-1 C11 0.020 +FLL plan-1 C12 0.020 +FLL plan-1 C7 0.020 +FLL plan-1 C8 0.020 +FLL plan-1 C9 0.020 +FLL plan-1 H10 0.020 +FLL plan-1 H11 0.020 +FLL plan-1 H12 0.020 +FLL plan-1 H9 0.020 +FLL plan-1 N16 0.020 +FLL plan-2 C18 0.020 +FLL plan-2 C19 0.020 +FLL plan-2 C3 0.020 +FLL plan-2 C4 0.020 +FLL plan-2 C5 0.020 +FLL plan-2 C6 0.020 +FLL plan-2 H19 0.020 +FLL plan-2 H3 0.020 +FLL plan-2 H4 0.020 +FLL plan-2 H5 0.020 +FLL plan-2 H6 0.020 +FLL plan-2 N15 0.020 +FLL plan-3 C24 0.020 +FLL plan-3 C30 0.020 +FLL plan-3 C31 0.020 +FLL plan-3 C32 0.020 +FLL plan-3 C33 0.020 +FLL plan-3 C34 0.020 +FLL plan-3 C35 0.020 +FLL plan-3 C36 0.020 +FLL plan-3 C37 0.020 +FLL plan-3 C40 0.020 +FLL plan-3 N21 0.020 +FLL plan-3 N23 0.020 +FLL plan-4 C25 0.020 +FLL plan-4 C26 0.020 +FLL plan-4 C27 0.020 +FLL plan-4 C28 0.020 +FLL plan-4 C29 0.020 +FLL plan-4 C30 0.020 +FLL plan-4 C31 0.020 +FLL plan-4 H26 0.020 +FLL plan-4 H27 0.020 +FLL plan-4 H29 0.020 +FLL plan-4 N21 0.020 +FLL plan-4 O1 0.020 +FLL plan-5 C37 0.020 +FLL plan-5 C38 0.020 +FLL plan-5 C39 0.020 +FLL plan-5 F2 0.020 +FLL plan-6 C38 0.020 +FLL plan-6 C39 0.020 +FLL plan-6 H39 0.020 +FLL plan-6 N23 0.020 +FLL plan-7 C36 0.020 +FLL plan-7 C37 0.020 +FLL plan-7 C38 0.020 +FLL plan-7 H37 0.020 +FLL plan-8 C34 0.020 +FLL plan-8 C35 0.020 +FLL plan-8 N22 0.020 +FLL plan-8 O42 0.020 +FLL plan-9 C33 0.020 +FLL plan-9 C34 0.020 +FLL plan-9 HN22 0.020 +FLL plan-9 N22 0.020 +FLL plan-10 C32 0.020 +FLL plan-10 C33 0.020 +FLL plan-10 N22 0.020 +FLL plan-10 O41 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FLL ring-1 N16 YES +FLL ring-1 C11 YES +FLL ring-1 C12 YES +FLL ring-1 C10 YES +FLL ring-1 C9 YES +FLL ring-1 C8 YES +FLL ring-2 C18 YES +FLL ring-2 C19 YES +FLL ring-2 C3 YES +FLL ring-2 C4 YES +FLL ring-2 C6 YES +FLL ring-2 C5 YES +FLL ring-3 C38 NO +FLL ring-3 C39 NO +FLL ring-3 N23 NO +FLL ring-3 C37 NO +FLL ring-3 C36 NO +FLL ring-3 C40 NO +FLL ring-4 C36 YES +FLL ring-4 C40 YES +FLL ring-4 C35 YES +FLL ring-4 C32 YES +FLL ring-4 C31 YES +FLL ring-4 C24 YES +FLL ring-5 C35 NO +FLL ring-5 C34 NO +FLL ring-5 N22 NO +FLL ring-5 C32 NO +FLL ring-5 C33 NO +FLL ring-6 N21 NO +FLL ring-6 C31 NO +FLL ring-6 C24 NO +FLL ring-6 C30 NO +FLL ring-6 C25 NO +FLL ring-7 C30 YES +FLL ring-7 C25 YES +FLL ring-7 C29 YES +FLL ring-7 C28 YES +FLL ring-7 C27 YES +FLL ring-7 C26 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FLL acedrg 311 'dictionary generator' +FLL 'acedrg_database' 12 'data source' +FLL rdkit 2019.09.1 'Chemoinformatics tool' +FLL servalcat 0.4.95 'optimization tool' +FLL metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/FMI.cif b/f/FMI.cif index 5553ecf0b..c5687403e 100644 --- a/f/FMI.cif +++ b/f/FMI.cif @@ -7,96 +7,97 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FMI FMI 'FE-(4-MESOPORPHYRINONE)-R-ISOMER ' NON-POLYMER 78 44 . +FMI FMI FE-(4-MESOPORPHYRINONE)-R-ISOMER NON-POLYMER 77 43 . data_comp_FMI loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FMI O2D O OC -0.500 -4.808 -2.939 4.302 -FMI CGD C C 0.000 -4.516 -3.160 3.106 -FMI O1D O OC -0.500 -5.339 -3.730 2.356 -FMI CBD C CH2 0.000 -3.172 -2.740 2.569 -FMI HBD1 H H 0.000 -2.383 -3.242 3.132 -FMI HBD2 H H 0.000 -3.061 -1.659 2.674 -FMI CAD C CH2 0.000 -3.070 -3.124 1.092 -FMI HAD1 H H 0.000 -3.861 -2.623 0.531 -FMI HAD2 H H 0.000 -3.182 -4.205 0.989 -FMI C3D C CR5 0.000 -1.727 -2.703 0.555 -FMI C4D C CR5 0.000 -1.397 -1.440 0.061 -FMI CHA C C1 0.000 -2.134 -0.420 -0.564 -FMI HHA H H 0.000 -3.194 -0.583 -0.666 -FMI C2D C CR5 0.000 -0.596 -3.502 0.464 -FMI CMD C CH3 0.000 -0.490 -4.945 0.883 -FMI HMD3 H H 0.000 -1.432 -5.416 0.769 -FMI HMD2 H H 0.000 0.226 -5.437 0.277 -FMI HMD1 H H 0.000 -0.190 -4.997 1.897 -FMI C1D C CR5 0.000 0.426 -2.726 -0.086 -FMI ND N NT 0.000 -0.022 -1.436 0.113 -FMI CHD C C1 0.000 1.555 -3.006 -0.861 -FMI HHD H H 0.000 1.788 -4.045 -1.020 -FMI C4C C CR5 0.000 2.423 -2.061 -1.458 -FMI NC N NT 1.000 2.410 -0.756 -1.151 -FMI FE FE FE 0.000 1.004 0.058 -0.274 -FMI C3C C CR5 0.000 3.600 -2.202 -2.305 -FMI CAC C CH2 0.000 3.900 -3.325 -3.264 -FMI HAC1 H H 0.000 4.573 -2.966 -4.045 -FMI HAC2 H H 0.000 2.970 -3.673 -3.718 -FMI CBC C CH3 0.000 4.563 -4.478 -2.508 -FMI HBC3 H H 0.000 3.911 -4.829 -1.749 -FMI HBC2 H H 0.000 4.776 -5.270 -3.180 -FMI HBC1 H H 0.000 5.466 -4.142 -2.066 -FMI C2C C CR5 0.000 4.385 -1.092 -2.048 -FMI CMC C CH3 0.000 5.689 -0.721 -2.706 -FMI HMC3 H H 0.000 5.700 -1.087 -3.700 -FMI HMC2 H H 0.000 5.792 0.333 -2.717 -FMI HMC1 H H 0.000 6.492 -1.148 -2.164 -FMI C1C C CR5 0.000 3.682 -0.360 -1.005 -FMI CHC C C1 0.000 4.093 0.435 0.083 -FMI HHC H H 0.000 5.155 0.535 0.232 -FMI C4B C C 0.000 3.267 1.110 0.993 -FMI NB N NT 1.000 1.928 1.201 0.859 -FMI C3B C C 0.000 3.590 1.953 2.152 -FMI OAB O O 0.000 4.540 1.879 2.903 -FMI C2B C CT 0.000 2.424 2.952 2.176 -FMI CLB C CH3 0.000 2.913 4.363 1.841 -FMI HLB3 H H 0.000 3.552 4.709 2.612 -FMI HLB2 H H 0.000 3.444 4.346 0.924 -FMI HLB1 H H 0.000 2.082 5.015 1.754 -FMI CMB C CH2 0.000 1.719 2.934 3.534 -FMI HMB1 H H 0.000 1.426 1.911 3.778 -FMI HMB2 H H 0.000 0.829 3.565 3.490 -FMI CNB C CH3 0.000 2.669 3.464 4.609 -FMI HNB3 H H 0.000 3.534 2.853 4.654 -FMI HNB2 H H 0.000 2.955 4.458 4.374 -FMI HNB1 H H 0.000 2.183 3.453 5.551 -FMI C1B C C 0.000 1.508 2.433 1.092 -FMI CHB C C1 0.000 0.500 3.089 0.377 -FMI HHB H H 0.000 0.351 4.131 0.606 -FMI C4A C CR5 0.000 -0.336 2.542 -0.603 -FMI NA N NT 0.000 -0.329 1.189 -0.867 -FMI C3A C CR5 0.000 -1.421 3.007 -1.347 -FMI CMA C CH3 0.000 -1.671 4.435 -1.758 -FMI HMA3 H H 0.000 -2.714 4.604 -1.832 -FMI HMA2 H H 0.000 -1.258 5.088 -1.034 -FMI HMA1 H H 0.000 -1.217 4.617 -2.697 -FMI C2A C CR5 0.000 -2.227 1.917 -1.638 -FMI C1A C CR5 0.000 -1.633 0.788 -1.068 -FMI CAA C CH2 0.000 -3.511 1.946 -2.426 -FMI HAA1 H H 0.000 -3.641 0.993 -2.943 -FMI HAA2 H H 0.000 -3.468 2.753 -3.160 -FMI CBA C CH2 0.000 -4.688 2.179 -1.477 -FMI HBA1 H H 0.000 -4.555 3.132 -0.961 -FMI HBA2 H H 0.000 -4.728 1.371 -0.743 -FMI CGA C C 0.000 -5.972 2.208 -2.265 -FMI O1A O OC -0.500 -7.063 2.387 -1.679 -FMI O2A O OC -0.500 -5.947 2.052 -3.506 +FMI FE FE FE FE 2.00 1.013 -0.004 -0.065 +FMI NA NA N NRD5 -1 -0.707 1.223 0.054 +FMI NB NB N NRD5 1 2.191 1.641 0.436 +FMI NC NC N NRD5 1 2.775 -1.192 -0.356 +FMI ND ND N NRD5 -1 -0.160 -1.620 -0.753 +FMI C1A C1A C CR5 0 -1.933 0.847 -0.371 +FMI CHA CHA C C1 0 -2.297 -0.494 -0.559 +FMI C4D C4D C CR5 0 -1.507 -1.655 -0.631 +FMI C1B C1B C CR5 0 1.778 2.844 0.811 +FMI CHB CHB C C1 0 0.452 3.303 0.610 +FMI C4A C4A C CR5 0 -0.707 2.576 0.150 +FMI C1C C1C C CR5 0 4.056 -0.738 -0.354 +FMI CHC CHC C C1 0 4.388 0.555 0.136 +FMI C4B C4B C CR5 0 3.552 1.580 0.549 +FMI C1D C1D C CR5 0 0.277 -2.901 -0.831 +FMI CHD CHD C C1 0 1.634 -3.234 -0.990 +FMI C4C C4C C CR5 0 2.790 -2.447 -0.860 +FMI C2A C2A C CR5 0 -2.679 1.978 -0.637 +FMI CAA CAA C CH2 0 -4.086 2.008 -1.177 +FMI C3A C3A C CR5 0 -1.907 3.058 -0.310 +FMI CMA CMA C CH3 0 -2.323 4.502 -0.419 +FMI CBA CBA C CH2 0 -5.181 1.943 -0.117 +FMI CGA CGA C C 0 -6.589 2.192 -0.650 +FMI O1A O1A O OC -1 -7.081 3.330 -0.497 +FMI O2A O2A O O 0 -7.177 1.246 -1.214 +FMI C2B C2B C CT 0 2.855 3.622 1.562 +FMI CLB CLB C CH3 0 3.074 5.048 1.010 +FMI CMB CMB C CH2 0 2.541 3.599 3.085 +FMI CNB CNB C CH3 0 3.589 4.066 4.091 +FMI C3B C3B C CR5 0 4.055 2.746 1.214 +FMI OAB OAB O O 0 5.218 3.006 1.463 +FMI C2C C2C C CR5 0 4.873 -1.692 -0.908 +FMI CMC CMC C CH3 0 6.360 -1.589 -1.129 +FMI C3C C3C C CR5 0 4.083 -2.762 -1.232 +FMI CAC CAC C CH2 0 4.534 -4.055 -1.865 +FMI CBC CBC C CH3 0 4.871 -5.127 -0.839 +FMI C2D C2D C CR5 0 -0.790 -3.748 -0.646 +FMI CMD CMD C CH3 0 -0.757 -5.255 -0.608 +FMI C3D C3D C CR5 0 -1.910 -2.972 -0.534 +FMI CAD CAD C CH2 0 -3.322 -3.459 -0.320 +FMI CBD CBD C CH2 0 -3.705 -3.588 1.153 +FMI CGD CGD C C 0 -5.202 -3.504 1.439 +FMI O1D O1D O O 0 -5.894 -4.525 1.242 +FMI O2D O2D O OC -1 -5.660 -2.419 1.856 +FMI HHA HHA H H 0 -3.229 -0.636 -0.649 +FMI HHB HHB H H 0 0.283 4.202 0.840 +FMI HHC HHC H H 0 5.313 0.764 0.199 +FMI HHD HHD H H 0 1.794 -4.133 -1.238 +FMI HAA1 HAA1 H H 0 -4.208 1.252 -1.794 +FMI HAA2 HAA2 H H 0 -4.217 2.819 -1.715 +FMI HMA1 HMA1 H H 0 -2.745 4.659 -1.279 +FMI HMA2 HMA2 H H 0 -1.548 5.080 -0.341 +FMI HMA3 HMA3 H H 0 -2.952 4.713 0.290 +FMI HBA1 HBA1 H H 0 -4.986 2.610 0.581 +FMI HBA2 HBA2 H H 0 -5.159 1.054 0.307 +FMI HLB1 HLB1 H H 0 3.871 5.436 1.407 +FMI HLB2 HLB2 H H 0 2.305 5.603 1.222 +FMI HLB3 HLB3 H H 0 3.184 5.007 0.046 +FMI HMB1 HMB1 H H 0 2.305 2.678 3.323 +FMI HMB2 HMB2 H H 0 1.734 4.136 3.232 +FMI HNB1 HNB1 H H 0 3.251 3.935 4.997 +FMI HNB2 HNB2 H H 0 3.779 5.014 3.956 +FMI HNB3 HNB3 H H 0 4.409 3.550 3.976 +FMI HMC1 HMC1 H H 0 6.783 -2.442 -0.942 +FMI HMC2 HMC2 H H 0 6.739 -0.919 -0.539 +FMI HMC3 HMC3 H H 0 6.534 -1.339 -2.051 +FMI HAC1 HAC1 H H 0 5.325 -3.891 -2.429 +FMI HAC2 HAC2 H H 0 3.821 -4.392 -2.454 +FMI HBC1 HBC1 H H 0 5.163 -5.937 -1.298 +FMI HBC2 HBC2 H H 0 4.081 -5.326 -0.303 +FMI HBC3 HBC3 H H 0 5.586 -4.809 -0.257 +FMI HMD1 HMD1 H H 0 -1.352 -5.581 0.086 +FMI HMD2 HMD2 H H 0 0.142 -5.565 -0.417 +FMI HMD3 HMD3 H H 0 -1.042 -5.608 -1.467 +FMI HAD1 HAD1 H H 0 -3.444 -4.330 -0.756 +FMI HAD2 HAD2 H H 0 -3.949 -2.842 -0.756 +FMI HBD1 HBD1 H H 0 -3.251 -2.878 1.663 +FMI HBD2 HBD2 H H 0 -3.372 -4.451 1.491 loop_ _chem_comp_tree.comp_id @@ -104,187 +105,270 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -FMI O2D n/a CGD START -FMI CGD O2D CBD . -FMI O1D CGD . . -FMI CBD CGD CAD . -FMI HBD1 CBD . . -FMI HBD2 CBD . . -FMI CAD CBD C3D . -FMI HAD1 CAD . . -FMI HAD2 CAD . . -FMI C3D CAD C2D . -FMI C4D C3D CHA . -FMI CHA C4D HHA . -FMI HHA CHA . . -FMI C2D C3D C1D . -FMI CMD C2D HMD1 . -FMI HMD3 CMD . . -FMI HMD2 CMD . . -FMI HMD1 CMD . . -FMI C1D C2D CHD . -FMI ND C1D . . -FMI CHD C1D C4C . -FMI HHD CHD . . -FMI C4C CHD C3C . -FMI NC C4C FE . -FMI FE NC . . -FMI C3C C4C C2C . -FMI CAC C3C CBC . -FMI HAC1 CAC . . -FMI HAC2 CAC . . -FMI CBC CAC HBC1 . -FMI HBC3 CBC . . -FMI HBC2 CBC . . -FMI HBC1 CBC . . -FMI C2C C3C C1C . -FMI CMC C2C HMC1 . -FMI HMC3 CMC . . -FMI HMC2 CMC . . -FMI HMC1 CMC . . -FMI C1C C2C CHC . -FMI CHC C1C C4B . -FMI HHC CHC . . -FMI C4B CHC C3B . -FMI NB C4B . . -FMI C3B C4B C2B . -FMI OAB C3B . . -FMI C2B C3B C1B . -FMI CLB C2B HLB1 . -FMI HLB3 CLB . . -FMI HLB2 CLB . . -FMI HLB1 CLB . . -FMI CMB C2B CNB . -FMI HMB1 CMB . . -FMI HMB2 CMB . . -FMI CNB CMB HNB1 . -FMI HNB3 CNB . . -FMI HNB2 CNB . . -FMI HNB1 CNB . . -FMI C1B C2B CHB . -FMI CHB C1B C4A . -FMI HHB CHB . . -FMI C4A CHB C3A . -FMI NA C4A . . -FMI C3A C4A C2A . -FMI CMA C3A HMA1 . -FMI HMA3 CMA . . -FMI HMA2 CMA . . -FMI HMA1 CMA . . -FMI C2A C3A CAA . -FMI C1A C2A . . -FMI CAA C2A CBA . -FMI HAA1 CAA . . -FMI HAA2 CAA . . -FMI CBA CAA CGA . -FMI HBA1 CBA . . -FMI HBA2 CBA . . -FMI CGA CBA O2A . -FMI O1A CGA . . -FMI O2A CGA . END -FMI FE NA . ADD -FMI FE NB . ADD -FMI FE ND . ADD -FMI NA C1A . ADD -FMI NB C1B . ADD -FMI NC C1C . ADD -FMI ND C4D . ADD -FMI C1A CHA . ADD +FMI O2D n/a CGD START +FMI CGD O2D CBD . +FMI O1D CGD . . +FMI CBD CGD CAD . +FMI HBD1 CBD . . +FMI HBD2 CBD . . +FMI CAD CBD C3D . +FMI HAD1 CAD . . +FMI HAD2 CAD . . +FMI C3D CAD C2D . +FMI C4D C3D CHA . +FMI CHA C4D HHA . +FMI HHA CHA . . +FMI C2D C3D C1D . +FMI CMD C2D HMD1 . +FMI HMD3 CMD . . +FMI HMD2 CMD . . +FMI HMD1 CMD . . +FMI C1D C2D CHD . +FMI ND C1D . . +FMI CHD C1D C4C . +FMI HHD CHD . . +FMI C4C CHD C3C . +FMI NC C4C FE . +FMI FE NC . . +FMI C3C C4C C2C . +FMI CAC C3C CBC . +FMI HAC1 CAC . . +FMI HAC2 CAC . . +FMI CBC CAC HBC1 . +FMI HBC3 CBC . . +FMI HBC2 CBC . . +FMI HBC1 CBC . . +FMI C2C C3C C1C . +FMI CMC C2C HMC1 . +FMI HMC3 CMC . . +FMI HMC2 CMC . . +FMI HMC1 CMC . . +FMI C1C C2C CHC . +FMI CHC C1C C4B . +FMI HHC CHC . . +FMI C4B CHC C3B . +FMI NB C4B . . +FMI C3B C4B C2B . +FMI OAB C3B . . +FMI C2B C3B C1B . +FMI CLB C2B HLB1 . +FMI HLB3 CLB . . +FMI HLB2 CLB . . +FMI HLB1 CLB . . +FMI CMB C2B CNB . +FMI HMB1 CMB . . +FMI HMB2 CMB . . +FMI CNB CMB HNB1 . +FMI HNB3 CNB . . +FMI HNB2 CNB . . +FMI HNB1 CNB . . +FMI C1B C2B CHB . +FMI CHB C1B C4A . +FMI HHB CHB . . +FMI C4A CHB C3A . +FMI NA C4A . . +FMI C3A C4A C2A . +FMI CMA C3A HMA1 . +FMI HMA3 CMA . . +FMI HMA2 CMA . . +FMI HMA1 CMA . . +FMI C2A C3A CAA . +FMI C1A C2A . . +FMI CAA C2A CBA . +FMI HAA1 CAA . . +FMI HAA2 CAA . . +FMI CBA CAA CGA . +FMI HBA1 CBA . . +FMI HBA2 CBA . . +FMI CGA CBA O2A . +FMI O1A CGA . . +FMI O2A CGA . END +FMI FE NA . ADD +FMI FE NB . ADD +FMI FE ND . ADD +FMI NA C1A . ADD +FMI NB C1B . ADD +FMI NC C1C . ADD +FMI ND C4D . ADD +FMI C1A CHA . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FMI NA N[5a](C[5a]C[5a]C)2{2|C<4>} +FMI NB N[5](C[5]C[5]C)2{1|O<1>,2|C<4>} +FMI NC N[5a](C[5a]C[5a]C)2{2|C<4>} +FMI ND N[5a](C[5a]C[5a]C)2{2|C<4>} +FMI C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FMI CHA C(C[5a]C[5a]N[5a])2(H) +FMI C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FMI C1B C[5](C[5]C[5]CC)(N[5]C[5])(CC[5a]H){1|C<3>,1|O<1>} +FMI CHB C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +FMI C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +FMI C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +FMI CHC C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +FMI C4B C[5](C[5]C[5]O)(N[5]C[5])(CC[5a]H){1|C<3>,2|C<4>} +FMI C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FMI CHD C(C[5a]C[5a]N[5a])2(H) +FMI C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FMI C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +FMI CAA C(C[5a]C[5a]2)(CCHH)(H)2 +FMI C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +FMI CMA C(C[5a]C[5a]2)(H)3 +FMI CBA C(CC[5a]HH)(COO)(H)2 +FMI CGA C(CCHH)(O)2 +FMI O1A O(CCO) +FMI O2A O(CCO) +FMI C2B C[5](C[5]C[5]O)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +FMI CLB C(C[5]C[5]2C)(H)3 +FMI CMB C(C[5]C[5]2C)(CH3)(H)2 +FMI CNB C(CC[5]HH)(H)3 +FMI C3B C[5](C[5]C[5]CC)(C[5]N[5]C)(O){1|C<3>} +FMI OAB O(C[5]C[5]2) +FMI C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +FMI CMC C(C[5a]C[5a]2)(H)3 +FMI C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +FMI CAC C(C[5a]C[5a]2)(CH3)(H)2 +FMI CBC C(CC[5a]HH)(H)3 +FMI C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +FMI CMD C(C[5a]C[5a]2)(H)3 +FMI C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +FMI CAD C(C[5a]C[5a]2)(CCHH)(H)2 +FMI CBD C(CC[5a]HH)(COO)(H)2 +FMI CGD C(CCHH)(O)2 +FMI O1D O(CCO) +FMI O2D O(CCO) +FMI HHA H(CC[5a]2) +FMI HHB H(CC[5a]C[5]) +FMI HHC H(CC[5a]C[5]) +FMI HHD H(CC[5a]2) +FMI HAA1 H(CC[5a]CH) +FMI HAA2 H(CC[5a]CH) +FMI HMA1 H(CC[5a]HH) +FMI HMA2 H(CC[5a]HH) +FMI HMA3 H(CC[5a]HH) +FMI HBA1 H(CCCH) +FMI HBA2 H(CCCH) +FMI HLB1 H(CC[5]HH) +FMI HLB2 H(CC[5]HH) +FMI HLB3 H(CC[5]HH) +FMI HMB1 H(CC[5]CH) +FMI HMB2 H(CC[5]CH) +FMI HNB1 H(CCHH) +FMI HNB2 H(CCHH) +FMI HNB3 H(CCHH) +FMI HMC1 H(CC[5a]HH) +FMI HMC2 H(CC[5a]HH) +FMI HMC3 H(CC[5a]HH) +FMI HAC1 H(CC[5a]CH) +FMI HAC2 H(CC[5a]CH) +FMI HBC1 H(CCHH) +FMI HBC2 H(CCHH) +FMI HBC3 H(CCHH) +FMI HMD1 H(CC[5a]HH) +FMI HMD2 H(CC[5a]HH) +FMI HMD3 H(CC[5a]HH) +FMI HAD1 H(CC[5a]CH) +FMI HAD2 H(CC[5a]CH) +FMI HBD1 H(CCCH) +FMI HBD2 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FMI FE NA single 1.945 0.020 1.945 0.020 -FMI FE NB single 1.945 0.020 1.945 0.020 -FMI FE NC single 1.945 0.020 1.945 0.020 -FMI FE ND single 1.945 0.020 1.945 0.020 -FMI NA C1A single 1.455 0.020 1.455 0.020 -FMI NA C4A single 1.455 0.020 1.455 0.020 -FMI NB C1B single 1.416 0.020 1.416 0.020 -FMI NB C4B double 1.416 0.020 1.416 0.020 -FMI NC C1C single 1.455 0.020 1.455 0.020 -FMI NC C4C double 1.455 0.020 1.455 0.020 -FMI ND C4D single 1.455 0.020 1.455 0.020 -FMI ND C1D single 1.455 0.020 1.455 0.020 -FMI C1A CHA single 1.483 0.020 1.483 0.020 -FMI C1A C2A double 1.490 0.020 1.490 0.020 -FMI CHA C4D double 1.483 0.020 1.483 0.020 -FMI HHA CHA single 1.082 0.013 0.975 0.010 -FMI C4D C3D single 1.490 0.020 1.490 0.020 -FMI CHB C1B double 1.340 0.020 1.340 0.020 -FMI C1B C2B single 1.507 0.020 1.507 0.020 -FMI C4A CHB single 1.483 0.020 1.483 0.020 -FMI HHB CHB single 1.082 0.013 0.975 0.010 -FMI C3A C4A double 1.490 0.020 1.490 0.020 -FMI CHC C1C double 1.483 0.020 1.483 0.020 -FMI C1C C2C single 1.490 0.020 1.490 0.020 -FMI C4B CHC single 1.475 0.020 1.475 0.020 -FMI HHC CHC single 1.082 0.013 0.975 0.010 -FMI C3B C4B single 1.460 0.020 1.460 0.020 -FMI CHD C1D double 1.483 0.020 1.483 0.020 -FMI C1D C2D single 1.490 0.020 1.490 0.020 -FMI C4C CHD single 1.483 0.020 1.483 0.020 -FMI HHD CHD single 1.082 0.013 0.975 0.010 -FMI C3C C4C single 1.490 0.020 1.490 0.020 -FMI CAA C2A single 1.510 0.020 1.510 0.020 -FMI C2A C3A single 1.490 0.020 1.490 0.020 -FMI CBA CAA single 1.524 0.020 1.524 0.020 -FMI HAA1 CAA single 1.089 0.010 0.989 0.005 -FMI HAA2 CAA single 1.089 0.010 0.989 0.005 -FMI CMA C3A single 1.506 0.020 1.506 0.020 -FMI HMA1 CMA single 1.089 0.010 0.989 0.005 -FMI HMA2 CMA single 1.089 0.010 0.989 0.005 -FMI HMA3 CMA single 1.089 0.010 0.989 0.005 -FMI CGA CBA single 1.510 0.020 1.510 0.020 -FMI HBA1 CBA single 1.089 0.010 0.989 0.005 -FMI HBA2 CBA single 1.089 0.010 0.989 0.005 -FMI O1A CGA deloc 1.250 0.020 1.250 0.020 -FMI O2A CGA deloc 1.250 0.020 1.250 0.020 -FMI CLB C2B single 1.524 0.020 1.524 0.020 -FMI CMB C2B single 1.524 0.020 1.524 0.020 -FMI C2B C3B single 1.507 0.020 1.507 0.020 -FMI HLB1 CLB single 1.089 0.010 0.989 0.005 -FMI HLB2 CLB single 1.089 0.010 0.989 0.005 -FMI HLB3 CLB single 1.089 0.010 0.989 0.005 -FMI CNB CMB single 1.513 0.020 1.513 0.020 -FMI HMB1 CMB single 1.089 0.010 0.989 0.005 -FMI HMB2 CMB single 1.089 0.010 0.989 0.005 -FMI HNB1 CNB single 1.089 0.010 0.989 0.005 -FMI HNB2 CNB single 1.089 0.010 0.989 0.005 -FMI HNB3 CNB single 1.089 0.010 0.989 0.005 -FMI OAB C3B double 1.220 0.020 1.220 0.020 -FMI CMC C2C single 1.506 0.020 1.506 0.020 -FMI C2C C3C double 1.490 0.020 1.490 0.020 -FMI HMC1 CMC single 1.089 0.010 0.989 0.005 -FMI HMC2 CMC single 1.089 0.010 0.989 0.005 -FMI HMC3 CMC single 1.089 0.010 0.989 0.005 -FMI CAC C3C single 1.510 0.020 1.510 0.020 -FMI CBC CAC single 1.513 0.020 1.513 0.020 -FMI HAC1 CAC single 1.089 0.010 0.989 0.005 -FMI HAC2 CAC single 1.089 0.010 0.989 0.005 -FMI HBC1 CBC single 1.089 0.010 0.989 0.005 -FMI HBC2 CBC single 1.089 0.010 0.989 0.005 -FMI HBC3 CBC single 1.089 0.010 0.989 0.005 -FMI CMD C2D single 1.506 0.020 1.506 0.020 -FMI C2D C3D double 1.490 0.020 1.490 0.020 -FMI HMD1 CMD single 1.089 0.010 0.989 0.005 -FMI HMD2 CMD single 1.089 0.010 0.989 0.005 -FMI HMD3 CMD single 1.089 0.010 0.989 0.005 -FMI C3D CAD single 1.510 0.020 1.510 0.020 -FMI CAD CBD single 1.524 0.020 1.524 0.020 -FMI HAD1 CAD single 1.089 0.010 0.989 0.005 -FMI HAD2 CAD single 1.089 0.010 0.989 0.005 -FMI CBD CGD single 1.510 0.020 1.510 0.020 -FMI HBD1 CBD single 1.089 0.010 0.989 0.005 -FMI HBD2 CBD single 1.089 0.010 0.989 0.005 -FMI O1D CGD deloc 1.250 0.020 1.250 0.020 -FMI CGD O2D deloc 1.250 0.020 1.250 0.020 +FMI FE NA SINGLE n 2.04 0.09 2.04 0.09 +FMI FE NB SINGLE n 2.04 0.09 2.04 0.09 +FMI FE NC SINGLE n 2.04 0.09 2.04 0.09 +FMI FE ND SINGLE n 2.04 0.09 2.04 0.09 +FMI NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +FMI NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +FMI NB C1B DOUBLE n 1.316 0.0193 1.316 0.0193 +FMI NB C4B SINGLE n 1.367 0.0100 1.367 0.0100 +FMI NC C1C DOUBLE y 1.350 0.0200 1.350 0.0200 +FMI NC C4C SINGLE y 1.350 0.0200 1.350 0.0200 +FMI ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +FMI ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +FMI C1A CHA DOUBLE n 1.393 0.0200 1.393 0.0200 +FMI C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +FMI CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +FMI C4D C3D DOUBLE y 1.374 0.0147 1.374 0.0147 +FMI C1B CHB SINGLE n 1.400 0.0200 1.400 0.0200 +FMI C1B C2B SINGLE n 1.520 0.0109 1.520 0.0109 +FMI CHB C4A DOUBLE n 1.435 0.0190 1.435 0.0190 +FMI C4A C3A SINGLE y 1.361 0.0165 1.361 0.0165 +FMI C1C CHC SINGLE n 1.411 0.0200 1.411 0.0200 +FMI C1C C2C SINGLE y 1.361 0.0165 1.361 0.0165 +FMI CHC C4B DOUBLE n 1.384 0.0100 1.384 0.0100 +FMI C4B C3B SINGLE n 1.425 0.0200 1.425 0.0200 +FMI C1D CHD SINGLE n 1.393 0.0200 1.393 0.0200 +FMI C1D C2D DOUBLE y 1.361 0.0165 1.361 0.0165 +FMI CHD C4C DOUBLE n 1.393 0.0200 1.393 0.0200 +FMI C4C C3C SINGLE y 1.374 0.0147 1.374 0.0147 +FMI C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +FMI C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +FMI CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +FMI C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +FMI CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +FMI CGA O1A SINGLE n 1.249 0.0161 1.249 0.0161 +FMI CGA O2A DOUBLE n 1.249 0.0161 1.249 0.0161 +FMI C2B CLB SINGLE n 1.535 0.0113 1.535 0.0113 +FMI C2B CMB SINGLE n 1.544 0.0103 1.544 0.0103 +FMI C2B C3B SINGLE n 1.525 0.0178 1.525 0.0178 +FMI CMB CNB SINGLE n 1.515 0.0140 1.515 0.0140 +FMI C3B OAB DOUBLE n 1.215 0.0101 1.215 0.0101 +FMI C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +FMI C2C C3C DOUBLE y 1.361 0.0149 1.361 0.0149 +FMI C3C CAC SINGLE n 1.502 0.0103 1.502 0.0103 +FMI CAC CBC SINGLE n 1.522 0.0170 1.522 0.0170 +FMI C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +FMI C2D C3D SINGLE y 1.361 0.0149 1.361 0.0149 +FMI C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +FMI CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +FMI CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +FMI CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +FMI CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +FMI CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +FMI CHB HHB SINGLE n 1.085 0.0150 0.944 0.0100 +FMI CHC HHC SINGLE n 1.085 0.0150 0.953 0.0193 +FMI CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +FMI CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +FMI CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +FMI CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +FMI CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +FMI CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +FMI CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +FMI CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +FMI CLB HLB1 SINGLE n 1.092 0.0100 0.971 0.0172 +FMI CLB HLB2 SINGLE n 1.092 0.0100 0.971 0.0172 +FMI CLB HLB3 SINGLE n 1.092 0.0100 0.971 0.0172 +FMI CMB HMB1 SINGLE n 1.092 0.0100 0.980 0.0141 +FMI CMB HMB2 SINGLE n 1.092 0.0100 0.980 0.0141 +FMI CNB HNB1 SINGLE n 1.092 0.0100 0.976 0.0140 +FMI CNB HNB2 SINGLE n 1.092 0.0100 0.976 0.0140 +FMI CNB HNB3 SINGLE n 1.092 0.0100 0.976 0.0140 +FMI CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +FMI CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +FMI CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +FMI CAC HAC1 SINGLE n 1.092 0.0100 0.985 0.0107 +FMI CAC HAC2 SINGLE n 1.092 0.0100 0.985 0.0107 +FMI CBC HBC1 SINGLE n 1.092 0.0100 0.975 0.0134 +FMI CBC HBC2 SINGLE n 1.092 0.0100 0.975 0.0134 +FMI CBC HBC3 SINGLE n 1.092 0.0100 0.975 0.0134 +FMI CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +FMI CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +FMI CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +FMI CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +FMI CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +FMI CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +FMI CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -293,165 +377,165 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FMI O2D CGD O1D 123.000 3.000 -FMI O2D CGD CBD 118.500 3.000 -FMI O1D CGD CBD 118.500 3.000 -FMI CGD CBD HBD1 109.470 3.000 -FMI CGD CBD HBD2 109.470 3.000 -FMI CGD CBD CAD 109.470 3.000 -FMI HBD1 CBD HBD2 107.900 3.000 -FMI HBD1 CBD CAD 109.470 3.000 -FMI HBD2 CBD CAD 109.470 3.000 -FMI CBD CAD HAD1 109.470 3.000 -FMI CBD CAD HAD2 109.470 3.000 -FMI CBD CAD C3D 109.470 3.000 -FMI HAD1 CAD HAD2 107.900 3.000 -FMI HAD1 CAD C3D 109.470 3.000 -FMI HAD2 CAD C3D 109.470 3.000 -FMI CAD C3D C4D 126.000 3.000 -FMI CAD C3D C2D 126.000 3.000 -FMI C4D C3D C2D 108.000 3.000 -FMI C3D C4D CHA 117.000 3.000 -FMI C3D C4D ND 108.000 3.000 -FMI CHA C4D ND 108.000 3.000 -FMI C4D CHA HHA 120.000 3.000 -FMI C4D CHA C1A 120.000 3.000 -FMI HHA CHA C1A 120.000 3.000 -FMI C3D C2D CMD 126.000 3.000 -FMI C3D C2D C1D 108.000 3.000 -FMI CMD C2D C1D 126.000 3.000 -FMI C2D CMD HMD3 109.470 3.000 -FMI C2D CMD HMD2 109.470 3.000 -FMI C2D CMD HMD1 109.470 3.000 -FMI HMD3 CMD HMD2 109.470 3.000 -FMI HMD3 CMD HMD1 109.470 3.000 -FMI HMD2 CMD HMD1 109.470 3.000 -FMI C2D C1D ND 108.000 3.000 -FMI C2D C1D CHD 117.000 3.000 -FMI ND C1D CHD 108.000 3.000 -FMI C1D ND FE 109.500 3.000 -FMI C1D ND C4D 109.500 3.000 -FMI FE ND C4D 109.500 3.000 -FMI C1D CHD HHD 120.000 3.000 -FMI C1D CHD C4C 120.000 3.000 -FMI HHD CHD C4C 120.000 3.000 -FMI CHD C4C NC 108.000 3.000 -FMI CHD C4C C3C 117.000 3.000 -FMI NC C4C C3C 108.000 3.000 -FMI C4C NC FE 109.500 3.000 -FMI C4C NC C1C 109.500 3.000 -FMI FE NC C1C 109.500 3.000 -FMI NC FE NA 90.000 3.000 -FMI NC FE NB 90.000 3.000 -FMI NC FE ND 90.000 3.000 -FMI NA FE NB 90.000 3.000 -FMI NA FE ND 90.000 3.000 -FMI NB FE ND 90.000 3.000 -FMI C4C C3C CAC 126.000 3.000 -FMI C4C C3C C2C 108.000 3.000 -FMI CAC C3C C2C 126.000 3.000 -FMI C3C CAC HAC1 109.470 3.000 -FMI C3C CAC HAC2 109.470 3.000 -FMI C3C CAC CBC 109.470 3.000 -FMI HAC1 CAC HAC2 107.900 3.000 -FMI HAC1 CAC CBC 109.470 3.000 -FMI HAC2 CAC CBC 109.470 3.000 -FMI CAC CBC HBC3 109.470 3.000 -FMI CAC CBC HBC2 109.470 3.000 -FMI CAC CBC HBC1 109.470 3.000 -FMI HBC3 CBC HBC2 109.470 3.000 -FMI HBC3 CBC HBC1 109.470 3.000 -FMI HBC2 CBC HBC1 109.470 3.000 -FMI C3C C2C CMC 126.000 3.000 -FMI C3C C2C C1C 108.000 3.000 -FMI CMC C2C C1C 126.000 3.000 -FMI C2C CMC HMC3 109.470 3.000 -FMI C2C CMC HMC2 109.470 3.000 -FMI C2C CMC HMC1 109.470 3.000 -FMI HMC3 CMC HMC2 109.470 3.000 -FMI HMC3 CMC HMC1 109.470 3.000 -FMI HMC2 CMC HMC1 109.470 3.000 -FMI C2C C1C CHC 117.000 3.000 -FMI C2C C1C NC 108.000 3.000 -FMI CHC C1C NC 108.000 3.000 -FMI C1C CHC HHC 120.000 3.000 -FMI C1C CHC C4B 120.000 3.000 -FMI HHC CHC C4B 120.000 3.000 -FMI CHC C4B NB 120.000 3.000 -FMI CHC C4B C3B 120.000 3.000 -FMI NB C4B C3B 120.000 3.000 -FMI C4B NB FE 109.500 3.000 -FMI C4B NB C1B 109.470 3.000 -FMI FE NB C1B 109.500 3.000 -FMI C4B C3B OAB 120.500 3.000 -FMI C4B C3B C2B 120.000 3.000 -FMI OAB C3B C2B 120.500 3.000 -FMI C3B C2B CLB 109.470 3.000 -FMI C3B C2B CMB 109.470 3.000 -FMI C3B C2B C1B 109.500 3.000 -FMI CLB C2B CMB 111.000 3.000 -FMI CLB C2B C1B 109.470 3.000 -FMI CMB C2B C1B 109.470 3.000 -FMI C2B CLB HLB3 109.470 3.000 -FMI C2B CLB HLB2 109.470 3.000 -FMI C2B CLB HLB1 109.470 3.000 -FMI HLB3 CLB HLB2 109.470 3.000 -FMI HLB3 CLB HLB1 109.470 3.000 -FMI HLB2 CLB HLB1 109.470 3.000 -FMI C2B CMB HMB1 109.470 3.000 -FMI C2B CMB HMB2 109.470 3.000 -FMI C2B CMB CNB 111.000 3.000 -FMI HMB1 CMB HMB2 107.900 3.000 -FMI HMB1 CMB CNB 109.470 3.000 -FMI HMB2 CMB CNB 109.470 3.000 -FMI CMB CNB HNB3 109.470 3.000 -FMI CMB CNB HNB2 109.470 3.000 -FMI CMB CNB HNB1 109.470 3.000 -FMI HNB3 CNB HNB2 109.470 3.000 -FMI HNB3 CNB HNB1 109.470 3.000 -FMI HNB2 CNB HNB1 109.470 3.000 -FMI C2B C1B CHB 120.000 3.000 -FMI C2B C1B NB 120.000 3.000 -FMI CHB C1B NB 120.000 3.000 -FMI C1B CHB HHB 120.000 3.000 -FMI C1B CHB C4A 120.000 3.000 -FMI HHB CHB C4A 120.000 3.000 -FMI CHB C4A NA 108.000 3.000 -FMI CHB C4A C3A 117.000 3.000 -FMI NA C4A C3A 108.000 3.000 -FMI C4A NA FE 109.500 3.000 -FMI C4A NA C1A 109.500 3.000 -FMI FE NA C1A 109.500 3.000 -FMI C4A C3A CMA 126.000 3.000 -FMI C4A C3A C2A 108.000 3.000 -FMI CMA C3A C2A 126.000 3.000 -FMI C3A CMA HMA3 109.470 3.000 -FMI C3A CMA HMA2 109.470 3.000 -FMI C3A CMA HMA1 109.470 3.000 -FMI HMA3 CMA HMA2 109.470 3.000 -FMI HMA3 CMA HMA1 109.470 3.000 -FMI HMA2 CMA HMA1 109.470 3.000 -FMI C3A C2A C1A 108.000 3.000 -FMI C3A C2A CAA 126.000 3.000 -FMI C1A C2A CAA 126.000 3.000 -FMI C2A C1A NA 108.000 3.000 -FMI C2A C1A CHA 117.000 3.000 -FMI NA C1A CHA 108.000 3.000 -FMI C2A CAA HAA1 109.470 3.000 -FMI C2A CAA HAA2 109.470 3.000 -FMI C2A CAA CBA 109.470 3.000 -FMI HAA1 CAA HAA2 107.900 3.000 -FMI HAA1 CAA CBA 109.470 3.000 -FMI HAA2 CAA CBA 109.470 3.000 -FMI CAA CBA HBA1 109.470 3.000 -FMI CAA CBA HBA2 109.470 3.000 -FMI CAA CBA CGA 109.470 3.000 -FMI HBA1 CBA HBA2 107.900 3.000 -FMI HBA1 CBA CGA 109.470 3.000 -FMI HBA2 CBA CGA 109.470 3.000 -FMI CBA CGA O1A 118.500 3.000 -FMI CBA CGA O2A 118.500 3.000 -FMI O1A CGA O2A 123.000 3.000 +FMI FE NA C1A 127.3755 5.0 +FMI FE NA C4A 127.3755 5.0 +FMI FE NB C1B 126.8525 5.0 +FMI FE NB C4B 126.8525 5.0 +FMI FE NC C1C 127.3755 5.0 +FMI FE NC C4C 127.3755 5.0 +FMI FE ND C4D 127.3755 5.0 +FMI FE ND C1D 127.3755 5.0 +FMI C1A NA C4A 105.249 3.00 +FMI C1B NB C4B 106.295 3.00 +FMI C1C NC C4C 105.249 3.00 +FMI C4D ND C1D 105.249 3.00 +FMI NA C1A CHA 122.751 3.00 +FMI NA C1A C2A 108.743 1.50 +FMI CHA C1A C2A 128.506 3.00 +FMI C1A CHA C4D 124.237 3.00 +FMI C1A CHA HHA 117.882 3.00 +FMI C4D CHA HHA 117.882 3.00 +FMI ND C4D CHA 122.751 3.00 +FMI ND C4D C3D 108.743 1.50 +FMI CHA C4D C3D 128.506 3.00 +FMI NB C1B CHB 123.805 1.50 +FMI NB C1B C2B 112.653 1.50 +FMI CHB C1B C2B 123.542 3.00 +FMI C1B CHB C4A 126.159 3.00 +FMI C1B CHB HHB 116.964 1.50 +FMI C4A CHB HHB 116.878 3.00 +FMI NA C4A CHB 122.751 3.00 +FMI NA C4A C3A 108.743 1.50 +FMI CHB C4A C3A 128.506 3.00 +FMI NC C1C CHC 122.751 3.00 +FMI NC C1C C2C 108.743 1.50 +FMI CHC C1C C2C 128.506 3.00 +FMI C1C CHC C4B 128.448 1.50 +FMI C1C CHC HHC 116.610 3.00 +FMI C4B CHC HHC 114.942 3.00 +FMI NB C4B CHC 127.878 1.83 +FMI NB C4B C3B 110.526 1.50 +FMI CHC C4B C3B 121.595 1.50 +FMI ND C1D CHD 122.751 3.00 +FMI ND C1D C2D 108.743 1.50 +FMI CHD C1D C2D 128.506 3.00 +FMI C1D CHD C4C 124.237 3.00 +FMI C1D CHD HHD 117.882 3.00 +FMI C4C CHD HHD 117.882 3.00 +FMI NC C4C CHD 122.751 3.00 +FMI NC C4C C3C 108.743 1.50 +FMI CHD C4C C3C 128.506 3.00 +FMI C1A C2A CAA 125.377 3.00 +FMI C1A C2A C3A 108.632 3.00 +FMI CAA C2A C3A 125.990 1.50 +FMI C2A CAA CBA 113.932 3.00 +FMI C2A CAA HAA1 109.001 1.50 +FMI C2A CAA HAA2 109.001 1.50 +FMI CBA CAA HAA1 108.631 1.50 +FMI CBA CAA HAA2 108.631 1.50 +FMI HAA1 CAA HAA2 107.419 2.31 +FMI C4A C3A C2A 108.632 3.00 +FMI C4A C3A CMA 126.624 1.50 +FMI C2A C3A CMA 124.744 3.00 +FMI C3A CMA HMA1 109.572 1.50 +FMI C3A CMA HMA2 109.572 1.50 +FMI C3A CMA HMA3 109.572 1.50 +FMI HMA1 CMA HMA2 109.322 1.87 +FMI HMA1 CMA HMA3 109.322 1.87 +FMI HMA2 CMA HMA3 109.322 1.87 +FMI CAA CBA CGA 114.716 3.00 +FMI CAA CBA HBA1 108.790 1.50 +FMI CAA CBA HBA2 108.790 1.50 +FMI CGA CBA HBA1 108.586 1.50 +FMI CGA CBA HBA2 108.586 1.50 +FMI HBA1 CBA HBA2 107.505 1.50 +FMI CBA CGA O1A 117.968 3.00 +FMI CBA CGA O2A 117.968 3.00 +FMI O1A CGA O2A 124.063 1.82 +FMI C1B C2B CLB 112.221 2.04 +FMI C1B C2B CMB 111.549 3.00 +FMI C1B C2B C3B 102.847 3.00 +FMI CLB C2B CMB 110.351 1.50 +FMI CLB C2B C3B 110.148 2.99 +FMI CMB C2B C3B 110.007 1.50 +FMI C2B CLB HLB1 109.469 1.50 +FMI C2B CLB HLB2 109.469 1.50 +FMI C2B CLB HLB3 109.469 1.50 +FMI HLB1 CLB HLB2 109.332 1.58 +FMI HLB1 CLB HLB3 109.332 1.58 +FMI HLB2 CLB HLB3 109.332 1.58 +FMI C2B CMB CNB 114.216 2.02 +FMI C2B CMB HMB1 108.630 1.50 +FMI C2B CMB HMB2 108.630 1.50 +FMI CNB CMB HMB1 108.482 1.50 +FMI CNB CMB HMB2 108.482 1.50 +FMI HMB1 CMB HMB2 107.379 1.50 +FMI CMB CNB HNB1 109.575 1.50 +FMI CMB CNB HNB2 109.575 1.50 +FMI CMB CNB HNB3 109.575 1.50 +FMI HNB1 CNB HNB2 109.357 2.19 +FMI HNB1 CNB HNB3 109.357 2.19 +FMI HNB2 CNB HNB3 109.357 2.19 +FMI C4B C3B C2B 109.148 3.00 +FMI C4B C3B OAB 126.517 1.50 +FMI C2B C3B OAB 124.335 1.91 +FMI C1C C2C CMC 126.624 1.50 +FMI C1C C2C C3C 108.632 3.00 +FMI CMC C2C C3C 124.744 3.00 +FMI C2C CMC HMC1 109.572 1.50 +FMI C2C CMC HMC2 109.572 1.50 +FMI C2C CMC HMC3 109.572 1.50 +FMI HMC1 CMC HMC2 109.322 1.87 +FMI HMC1 CMC HMC3 109.322 1.87 +FMI HMC2 CMC HMC3 109.322 1.87 +FMI C4C C3C C2C 108.632 3.00 +FMI C4C C3C CAC 125.476 3.00 +FMI C2C C3C CAC 125.891 1.50 +FMI C3C CAC CBC 112.705 1.50 +FMI C3C CAC HAC1 109.068 1.50 +FMI C3C CAC HAC2 109.068 1.50 +FMI CBC CAC HAC1 108.996 1.50 +FMI CBC CAC HAC2 108.996 1.50 +FMI HAC1 CAC HAC2 107.849 1.50 +FMI CAC CBC HBC1 109.532 1.50 +FMI CAC CBC HBC2 109.532 1.50 +FMI CAC CBC HBC3 109.532 1.50 +FMI HBC1 CBC HBC2 109.323 2.47 +FMI HBC1 CBC HBC3 109.323 2.47 +FMI HBC2 CBC HBC3 109.323 2.47 +FMI C1D C2D CMD 126.624 1.50 +FMI C1D C2D C3D 108.632 3.00 +FMI CMD C2D C3D 124.744 3.00 +FMI C2D CMD HMD1 109.572 1.50 +FMI C2D CMD HMD2 109.572 1.50 +FMI C2D CMD HMD3 109.572 1.50 +FMI HMD1 CMD HMD2 109.322 1.87 +FMI HMD1 CMD HMD3 109.322 1.87 +FMI HMD2 CMD HMD3 109.322 1.87 +FMI C4D C3D C2D 108.632 3.00 +FMI C4D C3D CAD 125.377 3.00 +FMI C2D C3D CAD 125.990 1.50 +FMI C3D CAD CBD 113.932 3.00 +FMI C3D CAD HAD1 109.001 1.50 +FMI C3D CAD HAD2 109.001 1.50 +FMI CBD CAD HAD1 108.631 1.50 +FMI CBD CAD HAD2 108.631 1.50 +FMI HAD1 CAD HAD2 107.419 2.31 +FMI CAD CBD CGD 114.716 3.00 +FMI CAD CBD HBD1 108.790 1.50 +FMI CAD CBD HBD2 108.790 1.50 +FMI CGD CBD HBD1 108.586 1.50 +FMI CGD CBD HBD2 108.586 1.50 +FMI HBD1 CBD HBD2 107.505 1.50 +FMI CBD CGD O1D 117.968 3.00 +FMI CBD CGD O2D 117.968 3.00 +FMI O1D CGD O2D 124.063 1.82 +FMI ND FE NC 89.77 6.92 +FMI ND FE NA 89.77 6.92 +FMI ND FE NB 172.48 12.51 +FMI NC FE NA 172.48 12.51 +FMI NC FE NB 89.77 6.92 +FMI NA FE NB 89.77 6.92 loop_ _chem_comp_tor.comp_id @@ -463,52 +547,48 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FMI var_1 O2D CGD CBD CAD 179.986 20.000 3 -FMI var_2 CGD CBD CAD C3D 179.949 20.000 3 -FMI var_3 CBD CAD C3D C2D 94.952 20.000 2 -FMI CONST_1 CAD C3D C4D CHA 0.000 0.000 0 -FMI var_4 C3D C4D CHA C1A -176.659 20.000 1 -FMI CONST_2 CAD C3D C2D C1D 180.000 0.000 0 -FMI var_5 C3D C2D CMD HMD1 -89.968 20.000 1 -FMI CONST_3 C3D C2D C1D CHD 180.000 0.000 0 -FMI CONST_4 C2D C1D ND FE 0.000 0.000 0 -FMI CONST_5 C1D ND C4D C3D 31.339 0.000 0 -FMI var_6 C2D C1D CHD C4C 172.769 20.000 1 -FMI var_7 C1D CHD C4C C3C -178.288 20.000 1 -FMI var_8 CHD C4C NC FE -16.787 20.000 1 -FMI CONST_6 C4C NC C1C C2C 38.172 0.000 0 -FMI var_9 C4C NC FE NA -105.407 20.000 1 -FMI var_10 NC FE NA C4A -105.289 20.000 1 -FMI var_11 NC FE NB C4B -9.479 20.000 1 -FMI var_12 NC FE ND C1D 8.872 20.000 1 -FMI CONST_7 CHD C4C C3C C2C 180.000 0.000 0 -FMI var_13 C4C C3C CAC CBC -85.021 20.000 2 -FMI var_14 C3C CAC CBC HBC1 -59.989 20.000 3 -FMI CONST_8 C4C C3C C2C C1C 0.000 0.000 0 -FMI var_15 C3C C2C CMC HMC1 -89.927 20.000 1 -FMI CONST_9 C3C C2C C1C CHC 180.000 0.000 0 -FMI var_16 C2C C1C CHC C4B 178.250 20.000 1 -FMI var_17 C1C CHC C4B C3B 179.797 20.000 1 -FMI var_18 CHC C4B NB FE 17.160 20.000 1 -FMI var_19 C4B NB C1B C2B -34.727 20.000 1 -FMI var_20 CHC C4B C3B C2B 148.588 20.000 1 -FMI var_21 C4B C3B C2B C1B 5.883 20.000 1 -FMI var_22 C3B C2B CLB HLB1 173.599 20.000 1 -FMI var_23 C3B C2B CMB CNB 66.309 20.000 1 -FMI var_24 C2B CMB CNB HNB1 -179.990 20.000 3 -FMI var_25 C3B C2B C1B CHB -159.438 20.000 1 -FMI var_26 C2B C1B CHB C4A -178.649 20.000 1 -FMI var_27 C1B CHB C4A C3A 175.439 20.000 1 -FMI var_28 CHB C4A NA FE -14.566 20.000 1 -FMI CONST_10 C4A NA C1A C2A 31.856 0.000 0 -FMI CONST_11 CHB C4A C3A C2A 180.000 0.000 0 -FMI var_29 C4A C3A CMA HMA1 89.970 20.000 1 -FMI CONST_12 C4A C3A C2A CAA 180.000 0.000 0 -FMI CONST_13 C3A C2A C1A NA 0.000 0.000 0 -FMI var_30 C2A C1A CHA C4D -175.781 20.000 1 -FMI var_31 C3A C2A CAA CBA -90.014 20.000 2 -FMI var_32 C2A CAA CBA CGA 180.000 20.000 3 -FMI var_33 CAA CBA CGA O2A 0.031 20.000 3 +FMI const_0 CHA C1A NA C4A 180.000 0.0 1 +FMI const_1 CHB C4A NA C1A 180.000 0.0 1 +FMI sp2_sp2_1 NC C1C CHC C4B 0.000 5.0 2 +FMI const_2 CHC C1C C2C CMC 0.000 0.0 1 +FMI sp2_sp2_2 NB C4B CHC C1C 0.000 5.0 2 +FMI sp2_sp2_3 OAB C3B C4B CHC 0.000 5.0 1 +FMI sp2_sp2_4 ND C1D CHD C4C 0.000 5.0 2 +FMI const_3 CHD C1D C2D CMD 0.000 0.0 1 +FMI sp2_sp2_5 NC C4C CHD C1D 0.000 5.0 2 +FMI const_4 CAC C3C C4C CHD 0.000 0.0 1 +FMI sp2_sp3_1 C1A C2A CAA CBA -90.000 20.0 6 +FMI const_5 CAA C2A C3A CMA 0.000 0.0 1 +FMI sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +FMI sp2_sp3_2 C4A C3A CMA HMA1 150.000 20.0 6 +FMI sp2_sp2_6 CHC C4B NB C1B 180.000 5.0 1 +FMI sp2_sp2_7 CHB C1B NB C4B 180.000 5.0 1 +FMI sp2_sp3_3 O1A CGA CBA CAA 120.000 20.0 6 +FMI sp3_sp3_2 CMB C2B CLB HLB1 60.000 10.0 3 +FMI sp3_sp3_3 CLB C2B CMB CNB 60.000 10.0 3 +FMI sp2_sp3_4 OAB C3B C2B CLB -60.000 20.0 6 +FMI sp3_sp3_4 C2B CMB CNB HNB1 180.000 10.0 3 +FMI const_6 CHC C1C NC C4C 180.000 0.0 1 +FMI const_7 CHD C4C NC C1C 180.000 0.0 1 +FMI sp2_sp3_5 C1C C2C CMC HMC1 150.000 20.0 6 +FMI const_8 CMC C2C C3C CAC 0.000 0.0 1 +FMI sp2_sp3_6 C4C C3C CAC CBC -90.000 20.0 6 +FMI sp3_sp3_5 C3C CAC CBC HBC1 180.000 10.0 3 +FMI sp2_sp3_7 C1D C2D CMD HMD1 150.000 20.0 6 +FMI const_9 CMD C2D C3D CAD 0.000 0.0 1 +FMI sp2_sp3_8 C4D C3D CAD CBD -90.000 20.0 6 +FMI sp3_sp3_6 C3D CAD CBD CGD 180.000 10.0 3 +FMI sp2_sp3_9 O1D CGD CBD CAD 120.000 20.0 6 +FMI const_10 CHD C1D ND C4D 180.000 0.0 1 +FMI const_11 CHA C4D ND C1D 180.000 0.0 1 +FMI const_12 CHA C1A C2A CAA 0.000 0.0 1 +FMI sp2_sp2_8 NA C1A CHA C4D 0.000 5.0 2 +FMI sp2_sp2_9 ND C4D CHA C1A 0.000 5.0 2 +FMI const_13 CAD C3D C4D CHA 0.000 0.0 1 +FMI sp2_sp3_10 CHB C1B C2B CLB -60.000 20.0 6 +FMI sp2_sp2_10 NB C1B CHB C4A 0.000 5.0 2 +FMI sp2_sp2_11 NA C4A CHB C1B 0.000 5.0 2 +FMI const_14 CMA C3A C4A CHB 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -518,85 +598,126 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -FMI chir_01 NA FE C1A C4A negativ -FMI chir_02 NB FE C1B C4B positiv -FMI chir_03 NC FE C1C C4C negativ -FMI chir_04 ND FE C4D C1D negativ -FMI chir_05 C2B C1B CLB CMB negativ +FMI chir_1 C2B C3B C1B CMB negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -FMI plan-1 C1A 0.020 -FMI plan-1 NA 0.020 -FMI plan-1 CHA 0.020 -FMI plan-1 C2A 0.020 -FMI plan-1 C4A 0.020 -FMI plan-1 C3A 0.020 -FMI plan-1 CHB 0.020 -FMI plan-1 CAA 0.020 -FMI plan-1 CMA 0.020 -FMI plan-1 HHA 0.020 -FMI plan-1 HHB 0.020 -FMI plan-2 CHA 0.020 -FMI plan-2 C1A 0.020 -FMI plan-2 C4D 0.020 -FMI plan-2 HHA 0.020 -FMI plan-3 C4D 0.020 -FMI plan-3 ND 0.020 -FMI plan-3 CHA 0.020 -FMI plan-3 C3D 0.020 -FMI plan-3 C1D 0.020 -FMI plan-3 C2D 0.020 -FMI plan-3 CHD 0.020 -FMI plan-3 CMD 0.020 -FMI plan-3 CAD 0.020 -FMI plan-3 HHA 0.020 -FMI plan-3 HHD 0.020 -FMI plan-4 C1B 0.020 -FMI plan-4 NB 0.020 -FMI plan-4 CHB 0.020 -FMI plan-4 C2B 0.020 -FMI plan-4 HHB 0.020 -FMI plan-5 CHB 0.020 -FMI plan-5 C1B 0.020 -FMI plan-5 C4A 0.020 -FMI plan-5 HHB 0.020 -FMI plan-6 C1C 0.020 -FMI plan-6 NC 0.020 -FMI plan-6 CHC 0.020 -FMI plan-6 C2C 0.020 -FMI plan-6 C4C 0.020 -FMI plan-6 C3C 0.020 -FMI plan-6 CHD 0.020 -FMI plan-6 CMC 0.020 -FMI plan-6 CAC 0.020 -FMI plan-6 HHC 0.020 -FMI plan-6 HHD 0.020 -FMI plan-7 CHC 0.020 -FMI plan-7 C1C 0.020 -FMI plan-7 C4B 0.020 -FMI plan-7 HHC 0.020 -FMI plan-8 C4B 0.020 -FMI plan-8 NB 0.020 -FMI plan-8 CHC 0.020 -FMI plan-8 C3B 0.020 -FMI plan-8 HHC 0.020 -FMI plan-9 CHD 0.020 -FMI plan-9 C1D 0.020 -FMI plan-9 C4C 0.020 -FMI plan-9 HHD 0.020 -FMI plan-10 CGA 0.020 +FMI plan-13 FE 0.060 +FMI plan-13 NA 0.060 +FMI plan-13 C1A 0.060 +FMI plan-13 C4A 0.060 +FMI plan-14 FE 0.060 +FMI plan-14 NB 0.060 +FMI plan-14 C1B 0.060 +FMI plan-14 C4B 0.060 +FMI plan-15 FE 0.060 +FMI plan-15 NC 0.060 +FMI plan-15 C1C 0.060 +FMI plan-15 C4C 0.060 +FMI plan-16 FE 0.060 +FMI plan-16 ND 0.060 +FMI plan-16 C4D 0.060 +FMI plan-16 C1D 0.060 +FMI plan-1 C1A 0.020 +FMI plan-1 C2A 0.020 +FMI plan-1 C3A 0.020 +FMI plan-1 C4A 0.020 +FMI plan-1 CAA 0.020 +FMI plan-1 CHA 0.020 +FMI plan-1 CHB 0.020 +FMI plan-1 CMA 0.020 +FMI plan-1 NA 0.020 +FMI plan-2 C1C 0.020 +FMI plan-2 C2C 0.020 +FMI plan-2 C3C 0.020 +FMI plan-2 C4C 0.020 +FMI plan-2 CAC 0.020 +FMI plan-2 CHC 0.020 +FMI plan-2 CHD 0.020 +FMI plan-2 CMC 0.020 +FMI plan-2 NC 0.020 +FMI plan-3 C1D 0.020 +FMI plan-3 C2D 0.020 +FMI plan-3 C3D 0.020 +FMI plan-3 C4D 0.020 +FMI plan-3 CAD 0.020 +FMI plan-3 CHA 0.020 +FMI plan-3 CHD 0.020 +FMI plan-3 CMD 0.020 +FMI plan-3 ND 0.020 +FMI plan-4 C1A 0.020 +FMI plan-4 C4D 0.020 +FMI plan-4 CHA 0.020 +FMI plan-4 HHA 0.020 +FMI plan-5 C1B 0.020 +FMI plan-5 C2B 0.020 +FMI plan-5 CHB 0.020 +FMI plan-5 NB 0.020 +FMI plan-6 C1B 0.020 +FMI plan-6 C4A 0.020 +FMI plan-6 CHB 0.020 +FMI plan-6 HHB 0.020 +FMI plan-7 C1C 0.020 +FMI plan-7 C4B 0.020 +FMI plan-7 CHC 0.020 +FMI plan-7 HHC 0.020 +FMI plan-8 C3B 0.020 +FMI plan-8 C4B 0.020 +FMI plan-8 CHC 0.020 +FMI plan-8 NB 0.020 +FMI plan-9 C1D 0.020 +FMI plan-9 C4C 0.020 +FMI plan-9 CHD 0.020 +FMI plan-9 HHD 0.020 FMI plan-10 CBA 0.020 +FMI plan-10 CGA 0.020 FMI plan-10 O1A 0.020 FMI plan-10 O2A 0.020 +FMI plan-11 C2B 0.020 FMI plan-11 C3B 0.020 FMI plan-11 C4B 0.020 -FMI plan-11 C2B 0.020 FMI plan-11 OAB 0.020 -FMI plan-12 CGD 0.020 FMI plan-12 CBD 0.020 +FMI plan-12 CGD 0.020 FMI plan-12 O1D 0.020 FMI plan-12 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FMI ring-1 NA YES +FMI ring-1 C1A YES +FMI ring-1 C4A YES +FMI ring-1 C2A YES +FMI ring-1 C3A YES +FMI ring-2 NC YES +FMI ring-2 C1C YES +FMI ring-2 C4C YES +FMI ring-2 C2C YES +FMI ring-2 C3C YES +FMI ring-3 NB NO +FMI ring-3 C1B NO +FMI ring-3 C4B NO +FMI ring-3 C2B NO +FMI ring-3 C3B NO +FMI ring-4 ND YES +FMI ring-4 C4D YES +FMI ring-4 C1D YES +FMI ring-4 C2D YES +FMI ring-4 C3D YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FMI acedrg 311 'dictionary generator' +FMI 'acedrg_database' 12 'data source' +FMI rdkit 2019.09.1 'Chemoinformatics tool' +FMI servalcat 0.4.93 'optimization tool' +FMI metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/FNE.cif b/f/FNE.cif index a149685fc..51ed4e417 100644 --- a/f/FNE.cif +++ b/f/FNE.cif @@ -7,27 +7,28 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FNE FNE '(MU-SULPHIDO)-BIS(MU-CYS,S)-[TRICARB' NON-POLYMER 9 9 . +FNE FNE (MU-SULPHIDO)-BIS(MU-CYS,S)-[TRICARBONYLIRON-DI-(CYS,S)NICKEL(II)](FE-NI) NON-POLYMER 7 7 . data_comp_FNE loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FNE O3 O O 0.000 24.822 46.959 2.192 -FNE C3 C CSP 0.000 25.087 47.044 3.285 -FNE FE FE FE 0.000 26.039 47.154 4.841 -FNE S4 S S2 0.000 27.411 48.677 3.968 -FNE NI NI NI 0.000 28.952 47.577 4.461 -FNE C1 C CSP 0.000 24.949 45.925 5.686 -FNE O1 O O 0.000 23.998 45.476 6.048 -FNE C2 C CSP 0.000 24.982 48.575 5.420 -FNE O2 O O 0.000 24.314 49.485 5.364 +FNE NI NI NI NI 2.00 29.347 46.517 6.189 +FNE FE FE FE FE 8.00 25.846 46.998 4.870 +FNE C1 C1 C C -2 24.897 45.892 6.240 +FNE C2 C2 C C -2 24.825 48.611 5.465 +FNE C3 C3 C C -2 25.078 47.189 3.033 +FNE O1 O1 O O 0 24.318 45.218 7.076 +FNE O2 O2 O O 0 24.202 49.596 5.827 +FNE O3 O3 O O 0 24.610 47.306 1.912 +FNE S4 S4 S S -2 27.845 48.063 5.413 loop_ _chem_comp_tree.comp_id @@ -36,34 +37,46 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type FNE O3 n/a C3 START -FNE C3 O3 FE . -FNE FE C3 C2 . -FNE S4 FE NI . -FNE NI S4 . . -FNE C1 FE O1 . -FNE O1 C1 . . -FNE C2 FE O2 . -FNE O2 C2 . END -FNE NI FE . ADD +FNE C3 O3 FE . +FNE FE C3 C2 . +FNE S4 FE NI . +FNE NI S4 . . +FNE C1 FE O1 . +FNE O1 C1 . . +FNE C2 FE O2 . +FNE O2 C2 . END +FNE NI FE . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FNE C1 C(O) +FNE C2 C(O) +FNE C3 C(O) +FNE O1 O(C) +FNE O2 O(C) +FNE O3 O(C) +FNE S4 S loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FNE NI FE single 2.635 0.020 2.635 0.020 -FNE NI S4 single 2.400 0.020 2.400 0.020 -FNE C1 FE single 1.825 0.020 1.825 0.020 -FNE C2 FE single 1.825 0.020 1.825 0.020 -FNE FE C3 single 1.825 0.020 1.825 0.020 -FNE S4 FE single 2.235 0.020 2.235 0.020 -FNE O1 C1 triple 1.130 0.020 1.130 0.020 -FNE O2 C2 triple 1.130 0.020 1.130 0.020 -FNE C3 O3 triple 1.130 0.020 1.130 0.020 +FNE NI S4 SINGLE n 2.29 0.2 2.29 0.2 +FNE FE C1 SINGLE n 2.0 0.13 2.0 0.13 +FNE FE C2 SINGLE n 2.0 0.13 2.0 0.13 +FNE FE C3 SINGLE n 2.0 0.13 2.0 0.13 +FNE FE S4 SINGLE n 2.33 0.04 2.33 0.04 +FNE C1 O1 DOUBLE n 1.220 0.0200 1.220 0.0200 +FNE C2 O2 DOUBLE n 1.220 0.0200 1.220 0.0200 +FNE C3 O3 DOUBLE n 1.220 0.0200 1.220 0.0200 loop_ _chem_comp_angle.comp_id @@ -72,34 +85,24 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FNE O3 C3 FE 180.000 3.000 -FNE C3 FE S4 90.000 3.000 -FNE C3 FE C1 90.000 3.000 -FNE C3 FE C2 90.000 3.000 -FNE C3 FE NI 90.000 3.000 -FNE S4 FE C1 180.000 3.000 -FNE S4 FE C2 90.000 3.000 -FNE C1 FE C2 90.000 3.000 -FNE S4 FE NI 58.362 3.000 -FNE C1 FE NI 90.000 3.000 -FNE C2 FE NI 90.000 3.000 -FNE FE S4 NI 69.186 3.000 -FNE S4 NI FE 52.452 3.000 -FNE FE C1 O1 180.000 3.000 -FNE FE C2 O2 180.000 3.000 +FNE NI S4 FE 109.47 5.0 +FNE FE C1 O1 180.00 5.0 +FNE FE C2 O2 180.00 5.0 +FNE FE C3 O3 180.00 5.0 +FNE C1 FE C2 90.0 5.0 +FNE C1 FE C3 120.0 5.0 +FNE C1 FE S4 120.0 5.0 +FNE C2 FE C3 90.0 5.0 +FNE C2 FE S4 90.0 5.0 +FNE C3 FE S4 120.0 5.0 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -FNE var_1 O3 C3 FE C2 133.642 20.000 1 -FNE var_2 C3 FE S4 NI -126.244 20.000 1 -FNE var_3 S4 NI FE C3 62.162 20.000 1 -FNE var_4 C3 FE C1 O1 -53.275 20.000 1 -FNE var_5 C3 FE C2 O2 -28.010 20.000 1 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FNE acedrg 311 'dictionary generator' +FNE 'acedrg_database' 12 'data source' +FNE rdkit 2019.09.1 'Chemoinformatics tool' +FNE servalcat 0.4.93 'optimization tool' +FNE metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/FS0.cif b/f/FS0.cif new file mode 100644 index 000000000..babf7d45c --- /dev/null +++ b/f/FS0.cif @@ -0,0 +1,80 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +FS0 FS0 "FE2/S3 CLUSTER" NON-POLYMER 4 3 . + +data_comp_FS0 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +FS0 FE2 FE2 FE FE 5.00 -2.831 -4.020 -10.990 +FS0 FE1 FE1 FE FE 4.00 -1.157 -3.230 -8.293 +FS0 S1 S1 S S -2 -0.807 -4.743 -9.945 +FS0 S2 S2 S S -2 -3.091 -2.464 -9.195 +FS0 S5 S5 S S1 -1 -2.015 -2.645 -12.685 +FS0 H1 H1 H HSH1 0 -2.953 -2.138 -13.286 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FS0 S1 S +FS0 S2 S +FS0 S5 S(H) +FS0 H1 H(S) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +FS0 S5 FE2 SINGLE n 2.33 0.1 2.33 0.1 +FS0 FE2 S1 SINGLE n 2.33 0.1 2.33 0.1 +FS0 FE2 S2 SINGLE n 2.33 0.1 2.33 0.1 +FS0 S1 FE1 SINGLE n 2.33 0.1 2.33 0.1 +FS0 S2 FE1 SINGLE n 2.33 0.1 2.33 0.1 +FS0 S5 H1 SINGLE n 1.338 0.0100 1.225 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +FS0 FE2 S5 H1 109.47 5.0 +FS0 FE2 S1 FE1 109.47 5.0 +FS0 FE2 S2 FE1 109.47 5.0 +FS0 S1 FE1 S2 120.0 5.0 +FS0 S5 FE2 S1 101.54 5.0 +FS0 S5 FE2 S2 101.53 5.0 +FS0 S1 FE2 S2 101.54 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FS0 acedrg 311 'dictionary generator' +FS0 'acedrg_database' 12 'data source' +FS0 rdkit 2019.09.1 'Chemoinformatics tool' +FS0 servalcat 0.4.93 'optimization tool' +FS0 metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/FS1.cif b/f/FS1.cif index eaf1c0c83..b5f0fb2a1 100644 --- a/f/FS1.cif +++ b/f/FS1.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FS1 FS1 'IRON/SULFUR CLUSTER ' NON-POLYMER 2 2 . +FS1 FS1 "IRON/SULFUR CLUSTER" NON-POLYMER 1 0 . data_comp_FS1 loop_ @@ -15,21 +15,12 @@ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -FS1 S1 S S1 0.000 0.000 0.000 0.000 -FS1 FE FE FE 0.000 -0.715 1.084 -1.964 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -FS1 S1 n/a FE START -FS1 FE S1 . END +_chem_comp_atom.charge +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +FS1 FE FE FE 0.00 13.949 -0.381 2.584 +FS1 S1 S S -2.00 13.653 -1.528 4.637 loop_ _chem_comp_bond.comp_id @@ -40,4 +31,15 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FS1 FE S1 double 2.135 0.020 2.135 0.020 +FS1 FE S1 DOUB 2.37 0.2 2.37 0.2 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FS1 acedrg 311 'dictionary generator' +FS1 'acedrg_database' 12 'data source' +FS1 rdkit 2019.09.1 'Chemoinformatics tool' +FS1 metalCoord 0.1.63 'metal coordination analysis' +FS1 servalcat 0.4.93 'optimization tool' diff --git a/f/FS2.cif b/f/FS2.cif index 5e6ae0602..40d5b0273 100644 --- a/f/FS2.cif +++ b/f/FS2.cif @@ -7,51 +7,28 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FS2 FS2 'FE-S-O HYBRID CLUSTER ' NON-POLYMER 10 9 . +FS2 FS2 "FE-S-O HYBRID CLUSTER" NON-POLYMER 5 0 . data_comp_FS2 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FS2 HS6 H H 0.000 0.000 0.000 0.000 -FS2 S6 S ST 0.000 -0.877 0.662 0.560 -FS2 FE5 FE FE 0.000 -3.159 0.807 0.164 -FS2 FE6 FE FE 0.000 -1.394 2.854 0.414 -FS2 S5 S S2 0.000 -3.439 3.012 -0.312 -FS2 FE8 FE FE 0.000 -1.377 0.973 2.922 -FS2 O8 O O2 0.000 -1.698 3.178 2.436 -FS2 O9 O O2 0.000 -2.920 1.168 4.077 -FS2 O1 O O 0.000 -40.259 -0.337 -0.739 -FS2 FE7 FE FE 0.000 -4.876 0.733 3.351 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -FS2 HS6 n/a S6 START -FS2 S6 HS6 FE8 . -FS2 FE5 S6 . . -FS2 FE6 S6 S5 . -FS2 S5 FE6 . . -FS2 FE8 S6 O1 . -FS2 O8 FE8 . . -FS2 O9 FE8 . . -FS2 O1 FE8 FE7 . -FS2 FE7 O1 . END -FS2 FE5 FE6 . ADD -FS2 FE5 S5 . ADD -FS2 FE5 O1 . ADD -FS2 FE6 FE8 . ADD -FS2 FE6 O8 . ADD -FS2 FE7 O9 . ADD +FS2 FE5 FE5 FE FE 0.00 13.921 13.236 17.124 +FS2 FE6 FE6 FE FE 0.00 11.314 12.779 17.270 +FS2 FE7 FE7 FE FE 0.00 9.991 10.462 13.945 +FS2 FE8 FE8 FE FE 0.00 11.581 12.412 14.742 +FS2 S5 S5 S S -2.00 12.460 14.727 18.024 +FS2 S6 S6 S S -2.00 13.018 11.375 16.184 +FS2 O8 O8 O O -2.00 10.218 13.538 15.649 +FS2 O9 O9 O O -1 9.740 10.513 15.908 +FS2 O1 O1 O O -2.00 11.251 11.612 12.939 loop_ _chem_comp_bond.comp_id @@ -62,21 +39,27 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FS2 FE5 FE6 single 2.470 0.020 2.470 0.020 -FS2 FE5 S5 single 2.235 0.020 2.235 0.020 -FS2 FE5 S6 single 2.135 0.020 2.135 0.020 -FS2 FE5 O1 single 2.040 0.020 2.040 0.020 -FS2 FE6 FE8 single 2.470 0.020 2.470 0.020 -FS2 S5 FE6 single 2.235 0.020 2.235 0.020 -FS2 FE6 S6 single 2.135 0.020 2.135 0.020 -FS2 FE6 O8 single 1.870 0.020 1.870 0.020 -FS2 FE7 O9 single 1.870 0.020 1.870 0.020 -FS2 FE7 O1 single 2.040 0.020 2.040 0.020 -FS2 FE8 S6 single 2.135 0.020 2.135 0.020 -FS2 O8 FE8 single 1.870 0.020 1.870 0.020 -FS2 O9 FE8 single 1.870 0.020 1.870 0.020 -FS2 O1 FE8 single 2.040 0.020 2.040 0.020 -FS2 S6 HS6 single 1.338 0.010 1.171 0.208 +FS2 FE5 S5 SING 2.33 0.1 2.33 0.1 +FS2 FE5 S6 SING 2.33 0.1 2.33 0.1 +FS2 FE6 S5 SING 2.33 0.1 2.33 0.1 +FS2 FE6 S6 SING 2.33 0.1 2.33 0.1 +FS2 FE6 O8 SING 2.02 0.1 2.02 0.1 +FS2 FE7 O9 SING 1.98 0.2 1.98 0.2 +FS2 FE7 O1 SING 1.98 0.2 1.98 0.2 +FS2 FE8 S6 SING 2.33 0.1 2.33 0.1 +FS2 FE8 O8 SING 2.02 0.1 2.02 0.1 +FS2 FE8 O1 SING 2.000 0.04 2.000 0.04 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FS2 acedrg 311 'dictionary generator' +FS2 'acedrg_database' 12 'data source' +FS2 rdkit 2019.09.1 'Chemoinformatics tool' +FS2 metalCoord 0.1.63 'metal coordination analysis' +FS2 servalcat 0.4.95 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -85,83 +68,8 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FS2 HS6 S6 FE5 109.500 3.000 -FS2 HS6 S6 FE6 109.500 3.000 -FS2 HS6 S6 FE8 109.500 3.000 -FS2 FE5 S6 FE6 70.684 3.000 -FS2 FE5 S6 FE8 109.500 3.000 -FS2 FE6 S6 FE8 70.684 3.000 -FS2 S6 FE5 FE6 60.000 3.000 -FS2 S6 FE5 S5 60.000 3.000 -FS2 S6 FE5 O1 120.000 3.000 -FS2 FE6 FE5 S5 120.000 3.000 -FS2 FE6 FE5 O1 180.000 3.000 -FS2 S5 FE5 O1 60.000 3.000 -FS2 S6 FE6 S5 90.000 3.000 -FS2 S6 FE6 FE5 54.658 3.000 -FS2 S6 FE6 FE8 54.658 3.000 -FS2 S6 FE6 O8 90.000 3.000 -FS2 FE5 FE6 FE8 90.000 3.000 -FS2 FE5 FE6 O8 90.000 3.000 -FS2 FE8 FE6 O8 48.654 3.000 -FS2 S5 FE6 FE5 56.456 3.000 -FS2 S5 FE6 FE8 90.000 3.000 -FS2 S5 FE6 O8 90.000 3.000 -FS2 FE6 S5 FE5 67.087 3.000 -FS2 S6 FE8 O8 90.000 3.000 -FS2 S6 FE8 O9 90.000 3.000 -FS2 S6 FE8 O1 90.000 3.000 -FS2 S6 FE8 FE6 54.658 3.000 -FS2 O8 FE8 O9 90.000 3.000 -FS2 O8 FE8 O1 90.000 3.000 -FS2 O9 FE8 O1 90.000 3.000 -FS2 O8 FE8 FE6 48.654 3.000 -FS2 O9 FE8 FE6 90.000 3.000 -FS2 O1 FE8 FE6 90.000 3.000 -FS2 FE8 O8 FE6 82.692 3.000 -FS2 FE8 O9 FE7 120.000 3.000 -FS2 FE8 O1 FE7 120.000 3.000 -FS2 FE8 O1 FE5 120.000 3.000 -FS2 FE7 O1 FE5 120.000 3.000 -FS2 O1 FE7 O9 180.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -FS2 var_1 FE6 S6 FE5 FE6 0.000 20.000 1 -FS2 var_2 FE6 S5 FE5 FE6 0.000 20.000 1 -FS2 var_3 FE8 O1 FE5 S6 0.000 20.000 1 -FS2 var_4 HS6 S6 FE6 S5 175.000 20.000 1 -FS2 var_5 S6 FE6 O8 FE8 -3.916 20.000 1 -FS2 var_6 S6 FE6 S5 FE5 10.226 20.000 1 -FS2 var_7 HS6 S6 FE8 O1 175.000 20.000 1 -FS2 var_8 S6 FE8 O8 FE6 3.607 20.000 1 -FS2 var_9 S6 FE8 O9 FE7 12.740 20.000 1 -FS2 var_10 S6 FE8 O1 FE7 163.024 20.000 1 -FS2 var_11 FE8 O1 FE7 O9 180.000 20.000 1 -FS2 var_12 FE8 O9 FE7 O1 180.000 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -FS2 chir_01 S6 FE5 FE6 FE8 negativ . . . . . -FS2 chir_02 O1 FE5 FE7 FE8 negativ . . . . . -FS2 chir_03 FE5 . . FE6 cross6 S6 S5 O1 . . -FS2 chir_04 FE7 O1 O9 . cross0 . . . . . +FS2 S5 FE5 S6 120.0 5.0 +FS2 S5 FE6 S6 101.53 5.0 +FS2 S5 FE6 O8 101.54 5.0 +FS2 S6 FE6 O8 101.54 5.0 +FS2 S6 FE8 O8 120.0 5.0 diff --git a/f/FS5.cif b/f/FS5.cif new file mode 100644 index 000000000..a51957d2f --- /dev/null +++ b/f/FS5.cif @@ -0,0 +1,193 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +FS5 FS5 "IRON/SULFUR PENTA-SULFIDE CONNECTED CLUSTERS" NON-POLYMER 13 13 . + +data_comp_FS5 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +FS5 FE6 FE6 FE FE 6.00 8.620 -0.979 -12.304 +FS5 FE7 FE7 FE FE 6.00 11.059 -3.163 -13.172 +FS5 FE8 FE8 FE FE 7.00 11.596 -0.898 -10.770 +FS5 FE5 FE5 FE FE 6.00 11.370 0.120 -13.947 +FS5 FE4 FE4 FE FE 7.00 17.266 -1.216 -5.409 +FS5 FE9 FE9 FE FE 6.00 16.897 -1.571 -2.307 +FS5 FE2 FE2 FE FE 6.00 14.972 0.590 -3.704 +FS5 FE1 FE1 FE FE 6.00 18.330 1.149 -3.246 +FS5 S8 S8 S S -2 10.015 -2.484 -11.212 +FS5 S6 S6 S S -2 9.771 -1.548 -14.247 +FS5 S7 S7 S S -2 12.578 -1.457 -12.741 +FS5 S5 S5 S S -2 10.305 0.578 -11.936 +FS5 S4 S4 S S -2 15.504 -1.685 -4.023 +FS5 S2 S2 S S -2 16.482 0.573 -1.882 +FS5 S1 S1 S S -2 18.650 -1.161 -3.597 +FS5 S3 S3 S S -2 16.844 1.002 -5.046 +FS5 S13 S13 S S1 -1 17.704 -2.183 -7.427 +FS5 S12 S12 S S2 0 16.032 -3.100 -8.114 +FS5 S11 S11 S S2 0 15.380 -2.066 -9.756 +FS5 S10 S10 S S2 0 14.627 -0.282 -9.090 +FS5 S9 S9 S S1 -1 12.639 -0.526 -8.777 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FS5 S8 S +FS5 S6 S +FS5 S7 S +FS5 S5 S +FS5 S4 S +FS5 S2 S +FS5 S1 S +FS5 S3 S +FS5 S13 S(SS) +FS5 S12 S(SS)(S) +FS5 S11 S(SS)2 +FS5 S10 S(SS)(S) +FS5 S9 S(SS) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +FS5 S8 FE6 SINGLE n 2.33 0.1 2.33 0.1 +FS5 S8 FE7 SINGLE n 2.33 0.1 2.33 0.1 +FS5 S8 FE8 SINGLE n 2.28 0.04 2.28 0.04 +FS5 FE6 S6 SINGLE n 2.33 0.1 2.33 0.1 +FS5 FE6 S5 SINGLE n 2.33 0.1 2.33 0.1 +FS5 FE7 S6 SINGLE n 2.33 0.1 2.33 0.1 +FS5 FE7 S7 SINGLE n 2.33 0.1 2.33 0.1 +FS5 S6 FE5 SINGLE n 2.33 0.1 2.33 0.1 +FS5 FE8 S7 SINGLE n 2.27 0.04 2.27 0.04 +FS5 FE8 S5 SINGLE n 2.28 0.04 2.28 0.04 +FS5 FE8 S9 SINGLE n 2.28 0.04 2.28 0.04 +FS5 S7 FE5 SINGLE n 2.33 0.1 2.33 0.1 +FS5 FE5 S5 SINGLE n 2.33 0.1 2.33 0.1 +FS5 FE4 S4 SINGLE n 2.28 0.04 2.28 0.04 +FS5 FE4 S1 SINGLE n 2.27 0.04 2.27 0.04 +FS5 FE4 S3 SINGLE n 2.28 0.04 2.28 0.04 +FS5 FE4 S13 SINGLE n 2.28 0.04 2.28 0.04 +FS5 S4 FE9 SINGLE n 2.33 0.1 2.33 0.1 +FS5 S4 FE2 SINGLE n 2.33 0.1 2.33 0.1 +FS5 FE9 S2 SINGLE n 2.33 0.1 2.33 0.1 +FS5 FE9 S1 SINGLE n 2.33 0.1 2.33 0.1 +FS5 FE2 S2 SINGLE n 2.33 0.1 2.33 0.1 +FS5 FE2 S3 SINGLE n 2.33 0.1 2.33 0.1 +FS5 S2 FE1 SINGLE n 2.33 0.1 2.33 0.1 +FS5 S1 FE1 SINGLE n 2.33 0.1 2.33 0.1 +FS5 S3 FE1 SINGLE n 2.33 0.1 2.33 0.1 +FS5 S13 S12 SINGLE n 2.027 0.0200 2.027 0.0200 +FS5 S12 S11 SINGLE n 2.047 0.0200 2.047 0.0200 +FS5 S11 S10 SINGLE n 2.047 0.0200 2.047 0.0200 +FS5 S10 S9 SINGLE n 2.027 0.0200 2.027 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +FS5 FE6 S8 FE7 109.47 5.0 +FS5 FE6 S8 FE8 109.47 5.0 +FS5 FE6 S6 FE7 109.47 5.0 +FS5 FE6 S6 FE5 109.47 5.0 +FS5 FE6 S5 FE8 109.47 5.0 +FS5 FE6 S5 FE5 109.47 5.0 +FS5 FE7 S8 FE8 109.47 5.0 +FS5 FE7 S6 FE5 109.47 5.0 +FS5 FE7 S7 FE8 109.47 5.0 +FS5 FE7 S7 FE5 109.47 5.0 +FS5 FE8 S7 FE5 109.47 5.0 +FS5 FE8 S5 FE5 109.47 5.0 +FS5 FE8 S9 S10 109.47 5.0 +FS5 FE4 S4 FE9 109.47 5.0 +FS5 FE4 S4 FE2 109.47 5.0 +FS5 FE4 S1 FE9 109.47 5.0 +FS5 FE4 S1 FE1 109.47 5.0 +FS5 FE4 S3 FE2 109.47 5.0 +FS5 FE4 S3 FE1 109.47 5.0 +FS5 FE4 S13 S12 109.47 5.0 +FS5 FE9 S4 FE2 109.47 5.0 +FS5 FE9 S2 FE2 109.47 5.0 +FS5 FE9 S2 FE1 109.47 5.0 +FS5 FE9 S1 FE1 109.47 5.0 +FS5 FE2 S2 FE1 109.47 5.0 +FS5 FE2 S3 FE1 109.47 5.0 +FS5 S13 S12 S11 107.820 3.00 +FS5 S12 S11 S10 107.252 2.00 +FS5 S11 S10 S9 107.820 3.00 +FS5 S2 FE1 S1 101.53 5.0 +FS5 S2 FE1 S3 101.54 5.0 +FS5 S1 FE1 S3 101.54 5.0 +FS5 S4 FE2 S2 101.54 5.0 +FS5 S4 FE2 S3 101.54 5.0 +FS5 S2 FE2 S3 101.53 5.0 +FS5 S4 FE4 S1 109.5 7.61 +FS5 S4 FE4 S3 109.5 7.61 +FS5 S4 FE4 S13 109.5 7.61 +FS5 S1 FE4 S3 109.5 7.61 +FS5 S1 FE4 S13 109.5 7.61 +FS5 S3 FE4 S13 109.5 7.61 +FS5 S6 FE5 S7 101.54 5.0 +FS5 S6 FE5 S5 101.53 5.0 +FS5 S7 FE5 S5 101.54 5.0 +FS5 S8 FE6 S6 101.53 5.0 +FS5 S8 FE6 S5 101.54 5.0 +FS5 S6 FE6 S5 101.54 5.0 +FS5 S8 FE7 S6 101.53 5.0 +FS5 S8 FE7 S7 101.54 5.0 +FS5 S6 FE7 S7 101.54 5.0 +FS5 S8 FE8 S7 109.5 7.61 +FS5 S8 FE8 S5 109.5 7.61 +FS5 S8 FE8 S9 109.5 7.61 +FS5 S7 FE8 S5 109.5 7.61 +FS5 S7 FE8 S9 109.5 7.61 +FS5 S5 FE8 S9 109.5 7.61 +FS5 S4 FE9 S2 120.0 5.0 +FS5 S4 FE9 S1 120.0 5.0 +FS5 S2 FE9 S1 120.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +FS5 sp3_sp3_1 S9 S10 S11 S12 180.000 10.0 3 +FS5 sp3_sp3_2 S10 S11 S12 S13 180.000 10.0 3 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FS5 acedrg 311 'dictionary generator' +FS5 'acedrg_database' 12 'data source' +FS5 rdkit 2019.09.1 'Chemoinformatics tool' +FS5 servalcat 0.4.93 'optimization tool' +FS5 metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/FSO.cif b/f/FSO.cif index 75f4baab5..6fd9867a7 100644 --- a/f/FSO.cif +++ b/f/FSO.cif @@ -7,54 +7,29 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FSO FSO 'IRON/SULFUR/OXYGEN HYBRID CLUSTER ' NON-POLYMER 12 10 . +FSO FSO "IRON/SULFUR/OXYGEN HYBRID CLUSTER" NON-POLYMER 6 0 . data_comp_FSO loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FSO S7 S SH1 0.000 0.000 0.000 0.000 -FSO HS7 H H 0.000 -0.201 0.388 1.272 -FSO FE8 FE FE 0.000 0.888 -2.317 -0.104 -FSO O9 O O2 0.000 2.007 -2.409 1.595 -FSO O8 O O2 0.000 1.083 -4.470 -0.315 -FSO FE6 FE FE 0.000 1.220 -4.424 -2.286 -FSO S5 S S2 0.000 3.368 -4.476 -2.771 -FSO S6 S ST 0.000 0.730 -2.250 -2.676 -FSO HS6 H H 0.000 -0.041 -1.689 -3.458 -FSO FE5 FE FE 0.000 2.928 -2.334 -2.532 -FSO O10 O O2 0.000 3.389 -1.839 -0.564 -FSO FE7 FE FE 0.000 3.964 -1.890 1.045 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -FSO S7 n/a FE8 START -FSO HS7 S7 . . -FSO FE8 S7 S6 . -FSO O9 FE8 . . -FSO O8 FE8 FE6 . -FSO FE6 O8 S5 . -FSO S5 FE6 . . -FSO S6 FE8 FE5 . -FSO HS6 S6 . . -FSO FE5 S6 O10 . -FSO O10 FE5 FE7 . -FSO FE7 O10 . END -FSO FE5 FE8 . ADD -FSO FE5 S5 . ADD -FSO FE6 FE8 . ADD -FSO FE6 S6 . ADD -FSO FE7 O9 . ADD +FSO FE5 FE5 FE FE 0.00 53.851 30.112 13.049 +FSO FE6 FE6 FE FE 0.00 53.340 27.487 13.257 +FSO FE7 FE7 FE FE 0.00 53.620 30.985 16.294 +FSO FE8 FE8 FE FE 0.00 51.339 28.630 14.599 +FSO S5 S5 S S -2.00 55.297 28.536 13.968 +FSO S6 S6 S S -2.00 51.906 29.042 12.346 +FSO S7 S7 S S -2.00 50.109 30.573 14.553 +FSO O8 O8 O O -2.00 52.434 26.838 14.708 +FSO O9 O9 O O -2.00 52.457 29.388 16.061 +FSO O10 O10 O O -2.00 53.417 31.415 14.361 loop_ _chem_comp_bond.comp_id @@ -65,22 +40,29 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FSO FE5 FE8 single 2.470 0.020 2.470 0.020 -FSO FE5 S5 single 2.235 0.020 2.235 0.020 -FSO FE5 S6 single 2.135 0.020 2.135 0.020 -FSO O10 FE5 single 1.870 0.020 1.870 0.020 -FSO FE6 FE8 single 2.470 0.020 2.470 0.020 -FSO S5 FE6 single 2.235 0.020 2.235 0.020 -FSO FE6 S6 single 2.135 0.020 2.135 0.020 -FSO FE6 O8 single 1.870 0.020 1.870 0.020 -FSO FE7 O9 single 1.870 0.020 1.870 0.020 -FSO FE7 O10 single 1.870 0.020 1.870 0.020 -FSO S6 FE8 single 2.135 0.020 2.135 0.020 -FSO FE8 S7 single 2.260 0.020 2.260 0.020 -FSO O8 FE8 single 1.870 0.020 1.870 0.020 -FSO O9 FE8 single 1.870 0.020 1.870 0.020 -FSO HS6 S6 single 1.338 0.010 1.171 0.208 -FSO HS7 S7 single 1.338 0.010 1.171 0.208 +FSO FE5 S5 SING 2.33 0.06 2.33 0.06 +FSO FE5 S6 SING 2.33 0.06 2.33 0.06 +FSO FE5 O10 SING 1.9 0.1 1.9 0.1 +FSO FE6 S5 SING 2.33 0.06 2.33 0.06 +FSO FE6 S6 SING 2.33 0.06 2.33 0.06 +FSO FE6 O8 SING 1.9 0.1 1.9 0.1 +FSO FE7 O9 SING 1.99 0.13 1.99 0.13 +FSO FE7 O10 SING 1.99 0.13 1.99 0.13 +FSO FE8 S6 SING 2.3 0.09 2.3 0.09 +FSO FE8 S7 SING 2.3 0.09 2.3 0.09 +FSO FE8 O8 SING 1.99 0.13 1.99 0.13 +FSO FE8 O9 SING 1.99 0.13 1.99 0.13 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FSO acedrg 311 'dictionary generator' +FSO 'acedrg_database' 12 'data source' +FSO rdkit 2019.09.1 'Chemoinformatics tool' +FSO metalCoord 0.1.63 'metal coordination analysis' +FSO servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -89,78 +71,16 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FSO HS7 S7 FE8 109.500 3.000 -FSO S7 FE8 O9 90.000 3.000 -FSO S7 FE8 O8 90.000 3.000 -FSO S7 FE8 S6 90.000 3.000 -FSO S7 FE8 FE5 90.000 3.000 -FSO S7 FE8 FE6 90.000 3.000 -FSO O9 FE8 O8 90.000 3.000 -FSO O9 FE8 S6 90.000 3.000 -FSO O8 FE8 S6 90.000 3.000 -FSO FE5 FE8 FE6 90.000 3.000 -FSO O9 FE8 FE5 90.000 3.000 -FSO O8 FE8 FE5 90.000 3.000 -FSO S6 FE8 FE5 54.658 3.000 -FSO O9 FE8 FE6 90.000 3.000 -FSO O8 FE8 FE6 48.654 3.000 -FSO S6 FE8 FE6 54.658 3.000 -FSO FE8 O9 FE7 120.000 3.000 -FSO FE8 O8 FE6 82.692 3.000 -FSO O8 FE6 S5 90.000 3.000 -FSO O8 FE6 FE8 48.654 3.000 -FSO O8 FE6 S6 90.000 3.000 -FSO FE8 FE6 S6 54.658 3.000 -FSO S5 FE6 FE8 90.000 3.000 -FSO S5 FE6 S6 90.000 3.000 -FSO FE6 S5 FE5 75.997 3.000 -FSO FE8 S6 HS6 109.500 3.000 -FSO FE8 S6 FE5 70.684 3.000 -FSO FE8 S6 FE6 70.684 3.000 -FSO HS6 S6 FE5 109.500 3.000 -FSO HS6 S6 FE6 109.500 3.000 -FSO FE5 S6 FE6 109.500 3.000 -FSO S6 FE5 O10 90.000 3.000 -FSO S6 FE5 FE8 54.658 3.000 -FSO S6 FE5 S5 90.000 3.000 -FSO FE8 FE5 S5 90.000 3.000 -FSO O10 FE5 FE8 90.000 3.000 -FSO O10 FE5 S5 90.000 3.000 -FSO FE5 O10 FE7 120.000 3.000 -FSO O10 FE7 O9 90.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -FSO var_1 HS7 S7 FE8 S6 175.000 20.000 1 -FSO var_2 S7 FE8 O9 FE7 -93.425 20.000 1 -FSO var_3 S7 FE8 O8 FE6 83.399 20.000 1 -FSO var_4 FE8 O8 FE6 S5 96.608 20.000 1 -FSO var_5 O8 FE6 FE8 S7 -156.930 20.000 1 -FSO var_6 O8 FE6 S6 FE8 7.402 20.000 1 -FSO var_7 O8 FE6 S5 FE5 -88.154 20.000 1 -FSO var_8 S7 FE8 S6 FE5 113.076 20.000 1 -FSO var_9 FE8 S6 FE5 O10 -16.199 20.000 1 -FSO var_10 S6 FE5 FE8 S7 -72.698 20.000 1 -FSO var_11 S6 FE5 S5 FE6 -16.962 20.000 1 -FSO var_12 S6 FE5 O10 FE7 119.361 20.000 1 -FSO var_13 FE5 O10 FE7 O9 0.000 20.000 1 -FSO var_14 FE8 O9 FE7 O10 0.000 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -FSO chir_01 S6 FE5 FE6 FE8 negativ -FSO chir_02 FE7 O10 . O9 cross1 +FSO S5 FE5 S6 109.47 5.0 +FSO S5 FE5 O10 109.47 5.0 +FSO S6 FE5 O10 109.47 5.0 +FSO O8 FE6 S5 109.47 5.0 +FSO O8 FE6 S6 109.47 5.0 +FSO S5 FE6 S6 109.47 5.0 +FSO O9 FE7 O10 90.0 5.0 +FSO O8 FE8 O9 90.0 5.0 +FSO O8 FE8 S7 180.0 5.0 +FSO O8 FE8 S6 90.0 5.0 +FSO O9 FE8 S7 90.0 5.0 +FSO O9 FE8 S6 120.0 5.0 +FSO S7 FE8 S6 90.0 5.0 diff --git a/f/FSX.cif b/f/FSX.cif index 1997a6b86..ef2b31b76 100644 --- a/f/FSX.cif +++ b/f/FSX.cif @@ -7,54 +7,29 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FSX FSX '"BIS-(MU-2-OXO),[(MU-3--SULFIDO)-BIS' NON-POLYMER 12 10 . +FSX FSX "BIS-(MU-2-OXO),[(MU-3--SULFIDO)-BIS(MU-2--SULFIDO)-TRIS(CYS-S)-TRI-IRON] (AQUA)(GLU-O)IRON(II)" NON-POLYMER 6 0 . data_comp_FSX loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FSX O1 O OH1 0.000 40.899 45.505 9.649 -FSX HO1 H H 0.000 40.240 45.617 10.374 -FSX FE2 FE FE 0.000 40.310 45.104 7.647 -FSX O12 O O2 0.000 38.454 45.026 7.606 -FSX FE1 FE FE 0.000 37.597 44.042 8.894 -FSX S3 S ST 0.000 38.014 41.788 8.844 -FSX HS3 H H 0.000 37.274 40.826 8.624 -FSX FE4 FE FE 0.000 40.275 42.102 8.457 -FSX O24 O O2 0.000 40.604 43.365 7.157 -FSX S4 S S2 0.000 41.108 42.616 10.439 -FSX FE3 FE FE 0.000 38.895 42.599 10.778 -FSX S2 S S2 0.000 38.148 44.671 10.943 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -FSX O1 n/a FE2 START -FSX HO1 O1 . . -FSX FE2 O1 O12 . -FSX O12 FE2 FE1 . -FSX FE1 O12 S3 . -FSX S3 FE1 FE4 . -FSX HS3 S3 . . -FSX FE4 S3 S4 . -FSX O24 FE4 . . -FSX S4 FE4 FE3 . -FSX FE3 S4 S2 . -FSX S2 FE3 . END -FSX FE1 FE3 . ADD -FSX FE1 S2 . ADD -FSX FE2 O24 . ADD -FSX FE3 FE4 . ADD -FSX FE3 S3 . ADD +FSX FE1 FE1 FE FE 0.00 37.529 44.069 9.001 +FSX FE2 FE2 FE FE 0.00 40.230 45.060 7.674 +FSX FE3 FE3 FE FE 0.00 38.861 42.563 10.683 +FSX FE4 FE4 FE FE 0.00 40.315 42.014 8.570 +FSX O1 O1 O O -1 40.860 45.613 9.187 +FSX S2 S2 S S -2.00 38.179 44.680 11.148 +FSX S3 S3 S S -2.00 38.003 41.813 8.703 +FSX S4 S4 S S -2.00 41.141 42.477 10.694 +FSX O24 O24 O O -2.00 40.760 43.438 7.393 +FSX O12 O12 O O -2.00 38.501 45.093 7.730 loop_ _chem_comp_bond.comp_id @@ -65,22 +40,29 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FSX FE1 FE3 single 2.470 0.020 2.470 0.020 -FSX FE1 S2 single 2.235 0.020 2.235 0.020 -FSX S3 FE1 single 2.135 0.020 2.135 0.020 -FSX FE1 O12 single 1.870 0.020 1.870 0.020 -FSX FE2 O1 single 1.970 0.020 1.970 0.020 -FSX FE2 O24 single 1.870 0.020 1.870 0.020 -FSX O12 FE2 single 1.870 0.020 1.870 0.020 -FSX FE3 FE4 single 2.470 0.020 2.470 0.020 -FSX S2 FE3 single 2.235 0.020 2.235 0.020 -FSX FE3 S3 single 2.135 0.020 2.135 0.020 -FSX FE3 S4 single 2.235 0.020 2.235 0.020 -FSX FE4 S3 single 2.135 0.020 2.135 0.020 -FSX S4 FE4 single 2.235 0.020 2.235 0.020 -FSX O24 FE4 single 1.870 0.020 1.870 0.020 -FSX HO1 O1 single 0.970 0.012 0.839 0.014 -FSX HS3 S3 single 1.338 0.010 1.171 0.208 +FSX FE1 S2 SING 2.33 0.06 2.33 0.06 +FSX FE1 S3 SING 2.33 0.06 2.33 0.06 +FSX FE1 O12 SING 1.9 0.1 1.9 0.1 +FSX FE2 O1 SING 1.73 0.06 1.73 0.06 +FSX FE2 O24 SING 1.73 0.06 1.73 0.06 +FSX FE2 O12 SING 1.73 0.06 1.73 0.06 +FSX FE3 S2 SING 2.27 0.04 2.27 0.04 +FSX FE3 S3 SING 2.28 0.04 2.28 0.04 +FSX FE3 S4 SING 2.28 0.04 2.28 0.04 +FSX FE4 S3 SING 2.33 0.06 2.33 0.06 +FSX FE4 S4 SING 2.33 0.06 2.33 0.06 +FSX FE4 O24 SING 1.9 0.1 1.9 0.1 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FSX acedrg 311 'dictionary generator' +FSX 'acedrg_database' 12 'data source' +FSX rdkit 2019.09.1 'Chemoinformatics tool' +FSX metalCoord 0.1.63 'metal coordination analysis' +FSX servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -89,80 +71,15 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FSX HO1 O1 FE2 120.000 3.000 -FSX O1 FE2 O12 90.000 3.000 -FSX O1 FE2 O24 120.000 3.000 -FSX O12 FE2 O24 90.000 3.000 -FSX FE2 O12 FE1 120.000 3.000 -FSX O12 FE1 S3 90.000 3.000 -FSX O12 FE1 FE3 90.000 3.000 -FSX O12 FE1 S2 90.000 3.000 -FSX FE3 FE1 S2 56.456 3.000 -FSX S3 FE1 FE3 54.658 3.000 -FSX S3 FE1 S2 90.000 3.000 -FSX FE1 S3 HS3 109.500 3.000 -FSX FE1 S3 FE4 109.500 3.000 -FSX FE1 S3 FE3 70.684 3.000 -FSX HS3 S3 FE4 109.500 3.000 -FSX HS3 S3 FE3 109.500 3.000 -FSX FE4 S3 FE3 70.684 3.000 -FSX S3 FE4 O24 90.000 3.000 -FSX S3 FE4 S4 90.000 3.000 -FSX S3 FE4 FE3 54.658 3.000 -FSX O24 FE4 S4 90.000 3.000 -FSX O24 FE4 FE3 90.000 3.000 -FSX S4 FE4 FE3 56.456 3.000 -FSX FE4 O24 FE2 120.000 3.000 -FSX FE4 S4 FE3 67.087 3.000 -FSX S4 FE3 S2 90.000 3.000 -FSX S4 FE3 FE1 90.000 3.000 -FSX S4 FE3 FE4 56.456 3.000 -FSX S4 FE3 S3 90.000 3.000 -FSX FE1 FE3 FE4 90.000 3.000 -FSX FE1 FE3 S3 54.658 3.000 -FSX FE4 FE3 S3 54.658 3.000 -FSX S2 FE3 FE1 56.456 3.000 -FSX S2 FE3 FE4 90.000 3.000 -FSX S2 FE3 S3 90.000 3.000 -FSX FE3 S2 FE1 67.087 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -FSX var_1 HO1 O1 FE2 O12 0.000 20.000 1 -FSX var_2 FE4 O24 FE2 O12 0.000 20.000 1 -FSX var_3 FE1 O12 FE2 O24 0.000 20.000 1 -FSX var_4 FE2 O12 FE1 S3 -64.527 20.000 1 -FSX var_5 O12 FE1 FE3 S4 -5.228 20.000 1 -FSX var_6 O12 FE1 S2 FE3 -115.765 20.000 1 -FSX var_7 O12 FE1 S3 FE4 42.376 20.000 1 -FSX var_8 FE1 S3 FE4 S4 78.576 20.000 1 -FSX var_9 S3 FE4 O24 FE2 73.230 20.000 1 -FSX var_10 S3 FE4 S4 FE3 -7.629 20.000 1 -FSX var_11 FE4 S4 FE3 S2 -105.122 20.000 1 -FSX var_12 S4 FE3 FE4 S3 170.686 20.000 1 -FSX var_13 S4 FE3 S3 FE1 -105.874 20.000 1 -FSX var_14 S4 FE3 S2 FE1 102.250 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -FSX chir_01 S3 FE1 FE3 FE4 positiv . . . . . -FSX chir_02 FE2 O12 . O1 cross3 O24 . . . . +FSX O12 FE1 S3 109.47 5.0 +FSX O12 FE1 S2 109.47 5.0 +FSX S3 FE1 S2 109.47 5.0 +FSX O12 FE2 O1 109.24 6.04 +FSX O12 FE2 O24 109.24 6.04 +FSX O1 FE2 O24 109.24 6.04 +FSX S3 FE3 S2 109.5 7.61 +FSX S3 FE3 S4 109.5 7.61 +FSX S2 FE3 S4 109.5 7.61 +FSX S3 FE4 O24 109.47 5.0 +FSX S3 FE4 S4 109.47 5.0 +FSX O24 FE4 S4 109.47 5.0 diff --git a/f/FTQ.cif b/f/FTQ.cif new file mode 100644 index 000000000..28c790c01 --- /dev/null +++ b/f/FTQ.cif @@ -0,0 +1,374 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +FTQ FTQ bis(1-butyl-3-methyl-imidazol-3-ium-2-yl)gold NON-POLYMER 48 20 . + +data_comp_FTQ +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +FTQ AU AU AU AU 2.00 -2.410 -2.636 1.624 +FTQ C10 C10 C CR5 -1 -2.370 -4.642 1.488 +FTQ C13 C13 C CR15 0 -2.981 -6.724 1.157 +FTQ C11 C11 C CH3 0 -4.763 -4.965 0.881 +FTQ C14 C14 C CR15 0 -1.676 -6.727 1.472 +FTQ C16 C16 C CH2 0 2.354 -4.286 1.133 +FTQ C19 C19 C CH2 0 1.732 0.638 0.662 +FTQ C20 C20 C CH3 0 3.224 0.595 0.954 +FTQ C18 C18 C CH2 0 0.918 -0.580 1.129 +FTQ C3 C3 C CH2 0 0.070 -0.394 2.378 +FTQ N2 N2 N NR5 0 -1.275 0.120 2.067 +FTQ C5 C5 C CR15 0 -1.636 1.424 2.046 +FTQ C1 C1 C CR5 -1 -2.361 -0.629 1.752 +FTQ N1 N1 N NR5 1 -3.388 0.235 1.538 +FTQ C4 C4 C CR15 0 -2.937 1.488 1.721 +FTQ C2 C2 C CH3 0 -4.742 -0.183 1.174 +FTQ N6 N6 N NR5 0 -1.292 -5.445 1.678 +FTQ C12 C12 C CH2 0 0.066 -5.009 2.045 +FTQ C15 C15 C CH2 0 0.899 -4.643 0.827 +FTQ C17 C17 C CH3 0 3.170 -3.815 -0.060 +FTQ N5 N5 N NR5 1 -3.413 -5.451 1.165 +FTQ H1 H1 H H 0 -3.511 -7.480 0.962 +FTQ H2 H2 H H 0 -5.213 -5.587 0.289 +FTQ H3 H3 H H 0 -4.717 -4.095 0.457 +FTQ H4 H4 H H 0 -5.262 -4.892 1.709 +FTQ H5 H5 H H 0 -1.122 -7.488 1.539 +FTQ H6 H6 H H 0 2.372 -3.578 1.813 +FTQ H7 H7 H H 0 2.798 -5.072 1.518 +FTQ H8 H8 H H 0 1.363 1.450 1.072 +FTQ H9 H9 H H 0 1.617 0.733 -0.307 +FTQ H10 H10 H H 0 3.644 1.413 0.626 +FTQ H11 H11 H H 0 3.623 -0.175 0.507 +FTQ H12 H12 H H 0 3.368 0.522 1.917 +FTQ H13 H13 H H 0 1.531 -1.331 1.288 +FTQ H14 H14 H H 0 0.324 -0.848 0.395 +FTQ H15 H15 H H 0 0.519 0.226 2.995 +FTQ H16 H16 H H 0 -0.016 -1.258 2.839 +FTQ H17 H17 H H 0 -1.071 2.158 2.229 +FTQ H18 H18 H H 0 -3.454 2.273 1.633 +FTQ H19 H19 H H 0 -4.703 -0.988 0.635 +FTQ H20 H20 H H 0 -5.172 0.522 0.666 +FTQ H21 H21 H H 0 -5.254 -0.358 1.977 +FTQ H22 H22 H H 0 0.003 -4.229 2.640 +FTQ H23 H23 H H 0 0.512 -5.732 2.540 +FTQ H24 H24 H H 0 0.884 -5.400 0.201 +FTQ H25 H25 H H 0 0.472 -3.880 0.378 +FTQ H26 H26 H H 0 4.080 -3.612 0.227 +FTQ H27 H27 H H 0 2.764 -3.011 -0.438 +FTQ H28 H28 H H 0 3.193 -4.516 -0.739 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FTQ C10 C[5](N[5]C[5]C)2{2|H<1>} +FTQ C13 C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<4>} +FTQ C11 C(N[5]C[5]2)(H)3 +FTQ C14 C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<4>} +FTQ C16 C(CCHH)(CH3)(H)2 +FTQ C19 C(CCHH)(CH3)(H)2 +FTQ C20 C(CCHH)(H)3 +FTQ C18 C(CN[5]HH)(CCHH)(H)2 +FTQ C3 C(N[5]C[5]2)(CCHH)(H)2 +FTQ N2 N[5](C[5]C[5]H)(C[5]N[5])(CCHH){1|C<4>,1|H<1>} +FTQ C5 C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<4>} +FTQ C1 C[5](N[5]C[5]C)2{2|H<1>} +FTQ N1 N[5](C[5]C[5]H)(C[5]N[5])(CH3){1|C<4>,1|H<1>} +FTQ C4 C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<4>} +FTQ C2 C(N[5]C[5]2)(H)3 +FTQ N6 N[5](C[5]C[5]H)(C[5]N[5])(CCHH){1|C<4>,1|H<1>} +FTQ C12 C(N[5]C[5]2)(CCHH)(H)2 +FTQ C15 C(CN[5]HH)(CCHH)(H)2 +FTQ C17 C(CCHH)(H)3 +FTQ N5 N[5](C[5]C[5]H)(C[5]N[5])(CH3){1|C<4>,1|H<1>} +FTQ H1 H(C[5]C[5]N[5]) +FTQ H2 H(CN[5]HH) +FTQ H3 H(CN[5]HH) +FTQ H4 H(CN[5]HH) +FTQ H5 H(C[5]C[5]N[5]) +FTQ H6 H(CCCH) +FTQ H7 H(CCCH) +FTQ H8 H(CCCH) +FTQ H9 H(CCCH) +FTQ H10 H(CCHH) +FTQ H11 H(CCHH) +FTQ H12 H(CCHH) +FTQ H13 H(CCCH) +FTQ H14 H(CCCH) +FTQ H15 H(CN[5]CH) +FTQ H16 H(CN[5]CH) +FTQ H17 H(C[5]C[5]N[5]) +FTQ H18 H(C[5]C[5]N[5]) +FTQ H19 H(CN[5]HH) +FTQ H20 H(CN[5]HH) +FTQ H21 H(CN[5]HH) +FTQ H22 H(CN[5]CH) +FTQ H23 H(CN[5]CH) +FTQ H24 H(CCCH) +FTQ H25 H(CCCH) +FTQ H26 H(CCHH) +FTQ H27 H(CCHH) +FTQ H28 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +FTQ C10 AU SINGLE n 2.01 0.03 2.01 0.03 +FTQ AU C1 SINGLE n 2.01 0.03 2.01 0.03 +FTQ C16 C17 SINGLE n 1.513 0.0200 1.513 0.0200 +FTQ C11 N5 SINGLE n 1.463 0.0100 1.463 0.0100 +FTQ C19 C18 SINGLE n 1.514 0.0200 1.514 0.0200 +FTQ C19 C20 SINGLE n 1.513 0.0200 1.513 0.0200 +FTQ C16 C15 SINGLE n 1.514 0.0200 1.514 0.0200 +FTQ C12 C15 SINGLE n 1.517 0.0114 1.517 0.0114 +FTQ C10 N5 DOUBLE y 1.362 0.0200 1.362 0.0200 +FTQ C13 N5 SINGLE y 1.343 0.0143 1.343 0.0143 +FTQ C18 C3 SINGLE n 1.517 0.0114 1.517 0.0114 +FTQ C10 N6 SINGLE y 1.362 0.0200 1.362 0.0200 +FTQ N1 C2 SINGLE n 1.463 0.0100 1.463 0.0100 +FTQ C13 C14 DOUBLE y 1.339 0.0146 1.339 0.0146 +FTQ N1 C4 SINGLE y 1.343 0.0143 1.343 0.0143 +FTQ C5 C4 DOUBLE y 1.339 0.0146 1.339 0.0146 +FTQ C1 N1 DOUBLE y 1.362 0.0200 1.362 0.0200 +FTQ C14 N6 SINGLE y 1.352 0.0200 1.352 0.0200 +FTQ N6 C12 SINGLE n 1.472 0.0137 1.472 0.0137 +FTQ N2 C5 SINGLE y 1.352 0.0200 1.352 0.0200 +FTQ N2 C1 SINGLE y 1.362 0.0200 1.362 0.0200 +FTQ C3 N2 SINGLE n 1.472 0.0137 1.472 0.0137 +FTQ C13 H1 SINGLE n 1.085 0.0150 0.944 0.0137 +FTQ C11 H2 SINGLE n 1.092 0.0100 0.969 0.0154 +FTQ C11 H3 SINGLE n 1.092 0.0100 0.969 0.0154 +FTQ C11 H4 SINGLE n 1.092 0.0100 0.969 0.0154 +FTQ C14 H5 SINGLE n 1.085 0.0150 0.944 0.0137 +FTQ C16 H6 SINGLE n 1.092 0.0100 0.981 0.0155 +FTQ C16 H7 SINGLE n 1.092 0.0100 0.981 0.0155 +FTQ C19 H8 SINGLE n 1.092 0.0100 0.981 0.0155 +FTQ C19 H9 SINGLE n 1.092 0.0100 0.981 0.0155 +FTQ C20 H10 SINGLE n 1.092 0.0100 0.976 0.0140 +FTQ C20 H11 SINGLE n 1.092 0.0100 0.976 0.0140 +FTQ C20 H12 SINGLE n 1.092 0.0100 0.976 0.0140 +FTQ C18 H13 SINGLE n 1.092 0.0100 0.982 0.0161 +FTQ C18 H14 SINGLE n 1.092 0.0100 0.982 0.0161 +FTQ C3 H15 SINGLE n 1.092 0.0100 0.983 0.0100 +FTQ C3 H16 SINGLE n 1.092 0.0100 0.983 0.0100 +FTQ C5 H17 SINGLE n 1.085 0.0150 0.944 0.0137 +FTQ C4 H18 SINGLE n 1.085 0.0150 0.944 0.0137 +FTQ C2 H19 SINGLE n 1.092 0.0100 0.969 0.0154 +FTQ C2 H20 SINGLE n 1.092 0.0100 0.969 0.0154 +FTQ C2 H21 SINGLE n 1.092 0.0100 0.969 0.0154 +FTQ C12 H22 SINGLE n 1.092 0.0100 0.983 0.0100 +FTQ C12 H23 SINGLE n 1.092 0.0100 0.983 0.0100 +FTQ C15 H24 SINGLE n 1.092 0.0100 0.982 0.0161 +FTQ C15 H25 SINGLE n 1.092 0.0100 0.982 0.0161 +FTQ C17 H26 SINGLE n 1.092 0.0100 0.976 0.0140 +FTQ C17 H27 SINGLE n 1.092 0.0100 0.976 0.0140 +FTQ C17 H28 SINGLE n 1.092 0.0100 0.976 0.0140 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +FTQ AU C10 N5 125.8290 5.0 +FTQ AU C10 N6 125.8290 5.0 +FTQ AU C1 N1 125.8290 5.0 +FTQ AU C1 N2 125.8290 5.0 +FTQ N5 C10 N6 108.342 3.00 +FTQ N5 C13 C14 107.486 1.50 +FTQ N5 C13 H1 125.966 2.56 +FTQ C14 C13 H1 126.547 1.50 +FTQ N5 C11 H2 109.806 3.00 +FTQ N5 C11 H3 109.806 3.00 +FTQ N5 C11 H4 109.806 3.00 +FTQ H2 C11 H3 109.447 1.93 +FTQ H2 C11 H4 109.447 1.93 +FTQ H3 C11 H4 109.447 1.93 +FTQ C13 C14 N6 107.486 1.50 +FTQ C13 C14 H5 126.362 1.50 +FTQ N6 C14 H5 126.152 1.50 +FTQ C17 C16 C15 113.141 3.00 +FTQ C17 C16 H6 108.861 1.94 +FTQ C17 C16 H7 108.861 1.94 +FTQ C15 C16 H6 108.912 1.50 +FTQ C15 C16 H7 108.912 1.50 +FTQ H6 C16 H7 107.740 2.11 +FTQ C18 C19 C20 113.141 3.00 +FTQ C18 C19 H8 108.912 1.50 +FTQ C18 C19 H9 108.912 1.50 +FTQ C20 C19 H8 108.861 1.94 +FTQ C20 C19 H9 108.861 1.94 +FTQ H8 C19 H9 107.740 2.11 +FTQ C19 C20 H10 109.544 1.50 +FTQ C19 C20 H11 109.544 1.50 +FTQ C19 C20 H12 109.544 1.50 +FTQ H10 C20 H11 109.381 1.50 +FTQ H10 C20 H12 109.381 1.50 +FTQ H11 C20 H12 109.381 1.50 +FTQ C19 C18 C3 112.915 3.00 +FTQ C19 C18 H13 109.056 1.50 +FTQ C19 C18 H14 109.056 1.50 +FTQ C3 C18 H13 108.982 1.50 +FTQ C3 C18 H14 108.982 1.50 +FTQ H13 C18 H14 107.807 1.50 +FTQ C18 C3 N2 112.141 1.50 +FTQ C18 C3 H15 109.141 1.50 +FTQ C18 C3 H16 109.141 1.50 +FTQ N2 C3 H15 109.153 1.50 +FTQ N2 C3 H16 109.153 1.50 +FTQ H15 C3 H16 107.891 3.00 +FTQ C5 N2 C1 108.342 3.00 +FTQ C5 N2 C3 125.587 1.61 +FTQ C1 N2 C3 126.071 3.00 +FTQ C4 C5 N2 107.486 1.50 +FTQ C4 C5 H17 126.362 1.50 +FTQ N2 C5 H17 126.152 1.50 +FTQ N1 C1 N2 108.342 3.00 +FTQ C2 N1 C4 127.723 1.61 +FTQ C2 N1 C1 123.934 3.00 +FTQ C4 N1 C1 108.342 3.00 +FTQ N1 C4 C5 107.486 1.50 +FTQ N1 C4 H18 125.966 2.56 +FTQ C5 C4 H18 126.547 1.50 +FTQ N1 C2 H19 109.806 3.00 +FTQ N1 C2 H20 109.806 3.00 +FTQ N1 C2 H21 109.806 3.00 +FTQ H19 C2 H20 109.447 1.93 +FTQ H19 C2 H21 109.447 1.93 +FTQ H20 C2 H21 109.447 1.93 +FTQ C10 N6 C14 108.342 3.00 +FTQ C10 N6 C12 126.071 3.00 +FTQ C14 N6 C12 125.587 1.61 +FTQ C15 C12 N6 112.141 1.50 +FTQ C15 C12 H22 109.141 1.50 +FTQ C15 C12 H23 109.141 1.50 +FTQ N6 C12 H22 109.153 1.50 +FTQ N6 C12 H23 109.153 1.50 +FTQ H22 C12 H23 107.891 3.00 +FTQ C16 C15 C12 112.915 3.00 +FTQ C16 C15 H24 109.056 1.50 +FTQ C16 C15 H25 109.056 1.50 +FTQ C12 C15 H24 108.982 1.50 +FTQ C12 C15 H25 108.982 1.50 +FTQ H24 C15 H25 107.807 1.50 +FTQ C16 C17 H26 109.544 1.50 +FTQ C16 C17 H27 109.544 1.50 +FTQ C16 C17 H28 109.544 1.50 +FTQ H26 C17 H27 109.381 1.50 +FTQ H26 C17 H28 109.381 1.50 +FTQ H27 C17 H28 109.381 1.50 +FTQ C11 N5 C10 123.934 3.00 +FTQ C11 N5 C13 127.723 1.61 +FTQ C10 N5 C13 108.342 3.00 +FTQ C10 AU C1 177.6 2.15 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +FTQ const_0 N5 C10 N6 C12 180.000 0.0 1 +FTQ const_1 N6 C10 N5 C11 180.000 0.0 1 +FTQ const_2 N1 C4 C5 N2 0.000 0.0 1 +FTQ const_3 N2 C1 N1 C2 180.000 0.0 1 +FTQ const_4 C5 C4 N1 C2 180.000 0.0 1 +FTQ sp2_sp3_1 C4 N1 C2 H19 150.000 20.0 6 +FTQ sp2_sp3_2 C10 N6 C12 C15 -90.000 20.0 6 +FTQ sp3_sp3_1 N6 C12 C15 C16 180.000 10.0 3 +FTQ const_5 C14 C13 N5 C11 180.000 0.0 1 +FTQ const_6 N5 C13 C14 N6 0.000 0.0 1 +FTQ sp2_sp3_3 C10 N5 C11 H2 150.000 20.0 6 +FTQ const_7 C13 C14 N6 C12 180.000 0.0 1 +FTQ sp3_sp3_2 C12 C15 C16 C17 180.000 10.0 3 +FTQ sp3_sp3_3 C15 C16 C17 H26 180.000 10.0 3 +FTQ sp3_sp3_4 C18 C19 C20 H10 180.000 10.0 3 +FTQ sp3_sp3_5 C3 C18 C19 C20 180.000 10.0 3 +FTQ sp3_sp3_6 C19 C18 C3 N2 180.000 10.0 3 +FTQ sp2_sp3_4 C5 N2 C3 C18 -90.000 20.0 6 +FTQ const_8 C4 C5 N2 C3 180.000 0.0 1 +FTQ const_9 N1 C1 N2 C3 180.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +FTQ plan-3 AU 0.060 +FTQ plan-3 C10 0.060 +FTQ plan-3 N5 0.060 +FTQ plan-3 N6 0.060 +FTQ plan-4 AU 0.060 +FTQ plan-4 C1 0.060 +FTQ plan-4 N1 0.060 +FTQ plan-4 N2 0.060 +FTQ plan-1 C10 0.020 +FTQ plan-1 C11 0.020 +FTQ plan-1 C12 0.020 +FTQ plan-1 C13 0.020 +FTQ plan-1 C14 0.020 +FTQ plan-1 H1 0.020 +FTQ plan-1 H5 0.020 +FTQ plan-1 N5 0.020 +FTQ plan-1 N6 0.020 +FTQ plan-2 C1 0.020 +FTQ plan-2 C2 0.020 +FTQ plan-2 C3 0.020 +FTQ plan-2 C4 0.020 +FTQ plan-2 C5 0.020 +FTQ plan-2 H17 0.020 +FTQ plan-2 H18 0.020 +FTQ plan-2 N1 0.020 +FTQ plan-2 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FTQ ring-1 C10 NO +FTQ ring-1 C13 NO +FTQ ring-1 C14 NO +FTQ ring-1 N6 NO +FTQ ring-1 N5 NO +FTQ ring-2 N2 NO +FTQ ring-2 C5 NO +FTQ ring-2 C1 NO +FTQ ring-2 N1 NO +FTQ ring-2 C4 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FTQ acedrg 311 'dictionary generator' +FTQ 'acedrg_database' 12 'data source' +FTQ rdkit 2019.09.1 'Chemoinformatics tool' +FTQ servalcat 0.4.93 'optimization tool' +FTQ metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/FU8.cif b/f/FU8.cif new file mode 100644 index 000000000..88aae6e4f --- /dev/null +++ b/f/FU8.cif @@ -0,0 +1,174 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +FU8 FU8 "dicarbonyl[bis(cyanide-kappaC)]-mu-(ethanethiolatato-1kappaS:2kappaS)-mu-(ox omethylidene)diiron(2+)" NON-POLYMER 18 14 . + +data_comp_FU8 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +FU8 FE1 FE1 FE FE 7.00 -28.721 6.262 41.472 +FU8 FE2 FE2 FE FE 7.00 -29.684 4.042 42.890 +FU8 O3 O3 O O 0 -30.389 8.725 41.169 +FU8 C4 C4 C C -1 -27.383 7.232 42.108 +FU8 C5 C5 C C -2 -29.376 5.785 43.054 +FU8 C6 C6 C C -1 -31.294 4.068 43.626 +FU8 C7 C7 C C -2 -28.968 3.579 44.442 +FU8 O5 O5 O O 0 -29.569 6.493 44.030 +FU8 O7 O7 O O 0 -28.475 3.260 45.511 +FU8 N4 N4 N NSP 0 -26.438 7.917 42.557 +FU8 N6 N6 N NSP 0 -32.431 4.085 44.146 +FU8 S1 S1 S S1 -1 -27.755 4.282 41.802 +FU8 S2 S2 S S1 -1 -30.321 4.821 40.903 +FU8 C3 C3 C C -2 -29.709 7.721 41.292 +FU8 C2 C2 C CH2 0 -29.453 3.719 39.767 +FU8 C1 C1 C CH2 0 -28.090 3.432 40.245 +FU8 H7 H7 H H 0 -29.402 4.139 38.891 +FU8 H8 H8 H H 0 -29.947 2.884 39.693 +FU8 H9 H9 H H 0 -27.993 2.473 40.378 +FU8 H10 H10 H H 0 -27.448 3.729 39.576 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FU8 O3 O(C) +FU8 C4 C(N) +FU8 C5 C(O) +FU8 C6 C(N) +FU8 C7 C(O) +FU8 O5 O(C) +FU8 O7 O(C) +FU8 N4 N(C) +FU8 N6 N(C) +FU8 S1 S(CCHH) +FU8 S2 S(CCHH) +FU8 C3 C(O) +FU8 C2 C(CHHS)(H)2(S) +FU8 C1 C(CHHS)(H)2(S) +FU8 H7 H(CCHS) +FU8 H8 H(CCHS) +FU8 H9 H(CCHS) +FU8 H10 H(CCHS) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +FU8 C4 FE1 SINGLE n 1.77 0.03 1.77 0.03 +FU8 C5 FE2 SINGLE n 1.77 0.03 1.77 0.03 +FU8 C5 FE1 SINGLE n 1.77 0.03 1.77 0.03 +FU8 C6 FE2 SINGLE n 1.77 0.03 1.77 0.03 +FU8 C7 FE2 SINGLE n 1.77 0.03 1.77 0.03 +FU8 FE2 S1 SINGLE n 2.23 0.02 2.23 0.02 +FU8 FE2 S2 SINGLE n 2.23 0.02 2.23 0.02 +FU8 S1 FE1 SINGLE n 2.23 0.02 2.23 0.02 +FU8 S2 FE1 SINGLE n 2.23 0.02 2.23 0.02 +FU8 FE1 C3 SINGLE n 1.77 0.03 1.77 0.03 +FU8 O3 C3 DOUBLE n 1.220 0.0200 1.220 0.0200 +FU8 C4 N4 TRIPLE n 1.250 0.0200 1.250 0.0200 +FU8 C5 O5 DOUBLE n 1.220 0.0200 1.220 0.0200 +FU8 C6 N6 TRIPLE n 1.250 0.0200 1.250 0.0200 +FU8 C7 O7 DOUBLE n 1.220 0.0200 1.220 0.0200 +FU8 S1 C1 SINGLE n 1.804 0.0166 1.804 0.0166 +FU8 S2 C2 SINGLE n 1.804 0.0166 1.804 0.0166 +FU8 C2 C1 SINGLE n 1.467 0.0200 1.467 0.0200 +FU8 C2 H7 SINGLE n 1.092 0.0100 0.973 0.0153 +FU8 C2 H8 SINGLE n 1.092 0.0100 0.973 0.0153 +FU8 C1 H9 SINGLE n 1.092 0.0100 0.973 0.0153 +FU8 C1 H10 SINGLE n 1.092 0.0100 0.973 0.0153 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +FU8 FE1 C4 N4 180.00 5.0 +FU8 FE1 C5 O5 120.00 5.0 +FU8 FE1 C5 FE2 120.00 5.0 +FU8 FE1 S1 FE2 109.47 5.0 +FU8 FE1 S1 C1 109.47 5.0 +FU8 FE1 S2 FE2 109.47 5.0 +FU8 FE1 S2 C2 109.47 5.0 +FU8 FE1 C3 O3 180.00 5.0 +FU8 FE2 C5 O5 120.00 5.0 +FU8 FE2 C6 N6 180.00 5.0 +FU8 FE2 C7 O7 180.00 5.0 +FU8 FE2 S1 C1 109.47 5.0 +FU8 FE2 S2 C2 109.47 5.0 +FU8 S2 C2 C1 111.526 2.43 +FU8 S2 C2 H7 109.084 1.50 +FU8 S2 C2 H8 109.084 1.50 +FU8 C1 C2 H7 109.125 3.00 +FU8 C1 C2 H8 109.125 3.00 +FU8 H7 C2 H8 109.163 3.00 +FU8 S1 C1 C2 111.526 2.43 +FU8 S1 C1 H9 109.084 1.50 +FU8 S1 C1 H10 109.084 1.50 +FU8 C2 C1 H9 109.125 3.00 +FU8 C2 C1 H10 109.125 3.00 +FU8 H9 C1 H10 109.163 3.00 +FU8 C4 FE1 C5 90.0 5.0 +FU8 C4 FE1 S1 90.0 5.0 +FU8 C4 FE1 S2 180.0 5.0 +FU8 C4 FE1 C3 90.0 5.0 +FU8 C5 FE1 S1 90.0 5.0 +FU8 C5 FE1 S2 90.0 5.0 +FU8 C5 FE1 C3 90.0 5.0 +FU8 S1 FE1 S2 90.0 5.0 +FU8 S1 FE1 C3 180.0 5.0 +FU8 S2 FE1 C3 90.0 5.0 +FU8 C5 FE2 C6 90.0 5.0 +FU8 C5 FE2 C7 90.0 5.0 +FU8 C5 FE2 S1 90.0 5.0 +FU8 C5 FE2 S2 90.0 5.0 +FU8 C6 FE2 C7 90.0 5.0 +FU8 C6 FE2 S1 180.0 5.0 +FU8 C6 FE2 S2 90.0 5.0 +FU8 C7 FE2 S1 90.0 5.0 +FU8 C7 FE2 S2 180.0 5.0 +FU8 S1 FE2 S2 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +FU8 sp3_sp3_1 S1 C1 C2 S2 180.000 10.0 3 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FU8 acedrg 311 'dictionary generator' +FU8 'acedrg_database' 12 'data source' +FU8 rdkit 2019.09.1 'Chemoinformatics tool' +FU8 servalcat 0.4.93 'optimization tool' +FU8 metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/FUQ.cif b/f/FUQ.cif index cc6f9f9e1..0b73b8aa4 100644 --- a/f/FUQ.cif +++ b/f/FUQ.cif @@ -7,68 +7,69 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FUQ FUQ 'Mo5 Cluster ' NON-POLYMER 50 30 . +FUQ FUQ "Mo5 Cluster" NON-POLYMER 45 25 . data_comp_FUQ loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FUQ O54 O OH1 0.000 0.224 0.051 0.281 -FUQ H20 H H 0.000 1.031 -0.446 0.466 -FUQ MO5 MO MO 0.000 0.547 1.901 -0.367 -FUQ O51 O OH1 0.000 2.516 1.635 -0.249 -FUQ H17 H H 0.000 2.775 0.759 0.063 -FUQ O52 O OH1 0.000 0.528 2.617 1.492 -FUQ H18 H H 0.000 0.380 1.943 2.168 -FUQ O53 O OH1 0.000 0.841 3.761 -1.050 -FUQ H19 H H 0.000 1.773 4.007 -1.131 -FUQ O45 O O2 0.000 0.748 1.176 -2.199 -FUQ MO4 MO MO 0.000 1.740 -0.503 -2.804 -FUQ O43 O OH1 0.000 1.066 -0.088 -4.665 -FUQ H15 H H 0.000 0.520 0.711 -4.721 -FUQ O44 O OH1 0.000 2.449 -0.926 -1.015 -FUQ H16 H H 0.000 2.185 -0.296 -0.332 -FUQ O41 O OH1 0.000 2.594 -2.153 -3.549 -FUQ H13 H H 0.000 3.082 -2.673 -2.896 -FUQ O42 O OH1 0.000 3.414 0.514 -3.240 -FUQ H14 H H 0.000 3.351 1.465 -3.074 -FUQ O15 O O2 0.000 0.017 -1.427 -2.395 -FUQ O55 O O2 0.000 -1.402 2.203 -0.386 -FUQ MO3 MO MO 0.000 -2.594 1.691 1.166 -FUQ O31 O OH1 0.000 -2.297 3.446 2.081 -FUQ H9 H H 0.000 -1.713 4.046 1.599 -FUQ O32 O OH1 0.000 -3.890 1.181 2.609 -FUQ H10 H H 0.000 -4.009 1.858 3.291 -FUQ O33 O OH1 0.000 -4.130 2.501 0.143 -FUQ H11 H H 0.000 -3.881 2.868 -0.717 -FUQ O34 O OH1 0.000 -1.122 0.893 2.215 -FUQ H12 H H 0.000 -0.262 0.935 1.775 -FUQ O35 O O2 0.000 -2.864 -0.041 0.292 -FUQ MO2 MO MO 0.000 -2.913 -1.906 0.957 -FUQ O21 O OH1 0.000 -3.685 -1.301 2.697 -FUQ H5 H H 0.000 -3.820 -0.345 2.754 -FUQ O22 O OH1 0.000 -3.091 -3.815 1.545 -FUQ H6 H H 0.000 -3.467 -3.920 2.429 -FUQ O23 O OH1 0.000 -1.102 -1.820 1.711 -FUQ H7 H H 0.000 -0.669 -0.967 1.585 -FUQ O24 O OH1 0.000 -4.798 -2.016 0.227 -FUQ H8 H H 0.000 -5.106 -1.202 -0.198 -FUQ O25 O O2 0.000 -2.190 -2.478 -0.816 -FUQ MO1 MO MO 0.000 -0.489 -3.165 -1.599 -FUQ O14 O OH1 0.000 -1.470 -3.617 -3.316 -FUQ H4 H H 0.000 -2.414 -3.401 -3.303 -FUQ O12 O OH1 0.000 1.168 -3.891 -2.426 -FUQ H2 H H 0.000 1.043 -4.221 -3.327 -FUQ O13 O OH1 0.000 0.477 -2.732 0.052 -FUQ H3 H H 0.000 -0.079 -2.340 0.735 -FUQ O11 O OH1 0.000 -0.967 -4.980 -0.902 -FUQ H1 H H 0.000 -1.808 -5.008 -0.427 +FUQ MO5 MO5 MO MO 8.00 48.211 31.893 19.885 +FUQ MO4 MO4 MO MO 8.00 45.706 33.489 20.608 +FUQ MO3 MO3 MO MO 8.00 48.311 29.145 21.234 +FUQ MO1 MO1 MO MO 8.00 43.764 31.385 21.695 +FUQ MO2 MO2 MO MO 8.00 45.676 29.294 22.768 +FUQ O11 O11 O O -1 42.667 30.083 21.792 +FUQ O12 O12 O O -1 42.677 32.689 21.563 +FUQ O13 O13 O O -1 43.535 30.722 20.143 +FUQ O14 O14 O O -1 43.631 32.003 23.275 +FUQ O15 O15 O O -2 45.175 32.345 21.764 +FUQ O21 O21 O O -1 46.606 28.346 23.834 +FUQ O22 O22 O O -1 44.467 29.199 23.963 +FUQ O23 O23 O O -1 45.215 27.958 21.817 +FUQ O24 O24 O O -1 46.549 30.454 23.656 +FUQ O25 O25 O O -2 45.094 30.325 21.536 +FUQ O31 O31 O O -1 49.999 29.254 21.025 +FUQ O32 O32 O O -1 48.519 27.515 21.685 +FUQ O33 O33 O O -1 49.189 29.719 22.576 +FUQ O34 O34 O O -1 48.101 28.415 19.708 +FUQ O35 O35 O O -2 46.657 29.550 21.393 +FUQ O41 O41 O O -1 44.639 34.795 20.863 +FUQ O42 O42 O O -1 46.508 34.880 20.039 +FUQ O43 O43 O O -1 46.698 34.195 21.800 +FUQ O44 O44 O O -1 45.236 32.927 19.070 +FUQ O45 O45 O O -2 47.046 32.498 20.978 +FUQ O51 O51 O O -1 48.554 33.115 18.749 +FUQ O52 O52 O O -1 49.746 31.634 19.196 +FUQ O53 O53 O O -1 49.400 32.589 20.887 +FUQ O54 O54 O O -1 47.433 31.020 18.647 +FUQ O55 O55 O O -2 48.425 30.851 21.225 +FUQ H1 H1 H H 0 41.922 30.288 22.184 +FUQ H2 H2 H H 0 41.885 32.446 21.311 +FUQ H3 H3 H H 0 43.010 31.206 19.652 +FUQ H4 H4 H H 0 43.110 31.522 23.771 +FUQ H5 H5 H H 0 46.269 27.557 23.951 +FUQ H6 H6 H H 0 44.026 28.457 23.905 +FUQ H7 H7 H H 0 44.377 27.995 21.602 +FUQ H8 H8 H H 0 46.031 31.059 23.995 +FUQ H9 H9 H H 0 50.334 28.622 20.534 +FUQ H10 H10 H H 0 47.761 27.100 21.744 +FUQ H11 H11 H H 0 49.057 29.245 23.288 +FUQ H12 H12 H H 0 47.314 28.065 19.614 +FUQ H13 H13 H H 0 43.937 34.760 20.358 +FUQ H14 H14 H H 0 46.403 35.009 19.188 +FUQ H15 H15 H H 0 46.288 34.325 22.553 +FUQ H16 H16 H H 0 44.384 32.995 18.937 +FUQ H17 H17 H H 0 47.856 33.344 18.290 +FUQ H18 H18 H H 0 49.822 30.840 18.859 +FUQ H19 H19 H H 0 49.268 33.434 21.030 +FUQ H20 H20 H H 0 46.705 30.659 18.945 loop_ _chem_comp_tree.comp_id @@ -77,116 +78,167 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type FUQ O54 n/a MO5 START -FUQ H20 O54 . . +FUQ H20 O54 . . FUQ MO5 O54 O55 . FUQ O51 MO5 H17 . -FUQ H17 O51 . . +FUQ H17 O51 . . FUQ O52 MO5 H18 . -FUQ H18 O52 . . +FUQ H18 O52 . . FUQ O53 MO5 H19 . -FUQ H19 O53 . . +FUQ H19 O53 . . FUQ O45 MO5 MO4 . FUQ MO4 O45 O15 . FUQ O43 MO4 H15 . -FUQ H15 O43 . . +FUQ H15 O43 . . FUQ O44 MO4 H16 . -FUQ H16 O44 . . +FUQ H16 O44 . . FUQ O41 MO4 H13 . -FUQ H13 O41 . . +FUQ H13 O41 . . FUQ O42 MO4 H14 . -FUQ H14 O42 . . -FUQ O15 MO4 . . +FUQ H14 O42 . . +FUQ O15 MO4 . . FUQ O55 MO5 MO3 . FUQ MO3 O55 O35 . -FUQ O31 MO3 H9 . -FUQ H9 O31 . . +FUQ O31 MO3 H9 . +FUQ H9 O31 . . FUQ O32 MO3 H10 . -FUQ H10 O32 . . +FUQ H10 O32 . . FUQ O33 MO3 H11 . -FUQ H11 O33 . . +FUQ H11 O33 . . FUQ O34 MO3 H12 . -FUQ H12 O34 . . +FUQ H12 O34 . . FUQ O35 MO3 MO2 . FUQ MO2 O35 O25 . -FUQ O21 MO2 H5 . -FUQ H5 O21 . . -FUQ O22 MO2 H6 . -FUQ H6 O22 . . -FUQ O23 MO2 H7 . -FUQ H7 O23 . . -FUQ O24 MO2 H8 . -FUQ H8 O24 . . +FUQ O21 MO2 H5 . +FUQ H5 O21 . . +FUQ O22 MO2 H6 . +FUQ H6 O22 . . +FUQ O23 MO2 H7 . +FUQ H7 O23 . . +FUQ O24 MO2 H8 . +FUQ H8 O24 . . FUQ O25 MO2 MO1 . FUQ MO1 O25 O11 . -FUQ O14 MO1 H4 . -FUQ H4 O14 . . -FUQ O12 MO1 H2 . -FUQ H2 O12 . . -FUQ O13 MO1 H3 . -FUQ H3 O13 . . -FUQ O11 MO1 H1 . -FUQ H1 O11 . END -FUQ O15 MO1 . ADD +FUQ O14 MO1 H4 . +FUQ H4 O14 . . +FUQ O12 MO1 H2 . +FUQ H2 O12 . . +FUQ O13 MO1 H3 . +FUQ H3 O13 . . +FUQ O11 MO1 H1 . +FUQ H1 O11 . END +FUQ O15 MO1 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FUQ O11 O(H) +FUQ O12 O(H) +FUQ O13 O(H) +FUQ O14 O(H) +FUQ O15 O +FUQ O21 O(H) +FUQ O22 O(H) +FUQ O23 O(H) +FUQ O24 O(H) +FUQ O25 O +FUQ O31 O(H) +FUQ O32 O(H) +FUQ O33 O(H) +FUQ O34 O(H) +FUQ O35 O +FUQ O41 O(H) +FUQ O42 O(H) +FUQ O43 O(H) +FUQ O44 O(H) +FUQ O45 O +FUQ O51 O(H) +FUQ O52 O(H) +FUQ O53 O(H) +FUQ O54 O(H) +FUQ O55 O +FUQ H1 H(O) +FUQ H2 H(O) +FUQ H3 H(O) +FUQ H4 H(O) +FUQ H5 H(O) +FUQ H6 H(O) +FUQ H7 H(O) +FUQ H8 H(O) +FUQ H9 H(O) +FUQ H10 H(O) +FUQ H11 H(O) +FUQ H12 H(O) +FUQ H13 H(O) +FUQ H14 H(O) +FUQ H15 H(O) +FUQ H16 H(O) +FUQ H17 H(O) +FUQ H18 H(O) +FUQ H19 H(O) +FUQ H20 H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FUQ MO5 O54 single 1.996 0.020 1.996 0.020 -FUQ O44 MO4 single 1.990 0.020 1.990 0.020 -FUQ O51 MO5 single 2.002 0.020 2.002 0.020 -FUQ O52 MO5 single 2.004 0.020 2.004 0.020 -FUQ O45 MO5 single 1.991 0.020 1.991 0.020 -FUQ O55 MO5 single 1.991 0.020 1.991 0.020 -FUQ O53 MO5 single 2.001 0.020 2.001 0.020 -FUQ O42 MO4 single 2.008 0.020 2.008 0.020 -FUQ O34 MO3 single 1.989 0.020 1.989 0.020 -FUQ O13 MO1 single 1.989 0.020 1.989 0.020 -FUQ MO4 O45 single 1.997 0.020 1.997 0.020 -FUQ O31 MO3 single 2.005 0.020 2.005 0.020 -FUQ O41 MO4 single 2.002 0.020 2.002 0.020 -FUQ O15 MO4 single 1.983 0.020 1.983 0.020 -FUQ O43 MO4 single 2.006 0.020 2.006 0.020 -FUQ MO3 O55 single 1.996 0.020 1.996 0.020 -FUQ O15 MO1 single 1.984 0.020 1.984 0.020 -FUQ O32 MO3 single 2.000 0.020 2.000 0.020 -FUQ O35 MO3 single 1.983 0.020 1.983 0.020 -FUQ O33 MO3 single 2.008 0.020 2.008 0.020 -FUQ MO1 O25 single 1.982 0.020 1.982 0.020 -FUQ O12 MO1 single 2.001 0.020 2.001 0.020 -FUQ O11 MO1 single 2.009 0.020 2.009 0.020 -FUQ O14 MO1 single 2.007 0.020 2.007 0.020 -FUQ MO2 O35 single 1.984 0.020 1.984 0.020 -FUQ O25 MO2 single 1.982 0.020 1.982 0.020 -FUQ O23 MO2 single 1.989 0.020 1.989 0.020 -FUQ O21 MO2 single 2.004 0.020 2.004 0.020 -FUQ O24 MO2 single 2.007 0.020 2.007 0.020 -FUQ O22 MO2 single 2.008 0.020 2.008 0.020 -FUQ H1 O11 single 0.970 0.012 0.967 0.020 -FUQ H2 O12 single 0.970 0.012 0.968 0.020 -FUQ H3 O13 single 0.970 0.012 0.967 0.020 -FUQ H4 O14 single 0.970 0.012 0.967 0.020 -FUQ H5 O21 single 0.970 0.012 0.967 0.020 -FUQ H6 O22 single 0.970 0.012 0.967 0.020 -FUQ H7 O23 single 0.970 0.012 0.967 0.020 -FUQ H8 O24 single 0.970 0.012 0.967 0.020 -FUQ H9 O31 single 0.970 0.012 0.967 0.020 -FUQ H10 O32 single 0.970 0.012 0.967 0.020 -FUQ H11 O33 single 0.970 0.012 0.967 0.020 -FUQ H12 O34 single 0.970 0.012 0.968 0.020 -FUQ H13 O41 single 0.970 0.012 0.967 0.020 -FUQ H14 O42 single 0.970 0.012 0.967 0.020 -FUQ H15 O43 single 0.970 0.012 0.968 0.020 -FUQ H16 O44 single 0.970 0.012 0.967 0.020 -FUQ H17 O51 single 0.970 0.012 0.967 0.020 -FUQ H18 O52 single 0.970 0.012 0.967 0.020 -FUQ H19 O53 single 0.970 0.012 0.967 0.020 -FUQ H20 O54 single 0.970 0.012 0.966 0.020 +FUQ O54 MO5 SINGLE n 1.7 0.02 1.7 0.02 +FUQ O44 MO4 SINGLE n 1.7 0.02 1.7 0.02 +FUQ O51 MO5 SINGLE n 1.7 0.02 1.7 0.02 +FUQ O52 MO5 SINGLE n 1.7 0.02 1.7 0.02 +FUQ MO5 O45 SINGLE n 1.7 0.02 1.7 0.02 +FUQ MO5 O55 SINGLE n 1.7 0.02 1.7 0.02 +FUQ MO5 O53 SINGLE n 1.7 0.02 1.7 0.02 +FUQ O42 MO4 SINGLE n 1.7 0.02 1.7 0.02 +FUQ O34 MO3 SINGLE n 1.7 0.02 1.7 0.02 +FUQ O13 MO1 SINGLE n 1.7 0.02 1.7 0.02 +FUQ O45 MO4 SINGLE n 1.7 0.02 1.7 0.02 +FUQ O31 MO3 SINGLE n 1.7 0.02 1.7 0.02 +FUQ MO4 O41 SINGLE n 1.7 0.02 1.7 0.02 +FUQ MO4 O15 SINGLE n 1.7 0.02 1.7 0.02 +FUQ MO4 O43 SINGLE n 1.7 0.02 1.7 0.02 +FUQ O55 MO3 SINGLE n 1.7 0.02 1.7 0.02 +FUQ O15 MO1 SINGLE n 1.7 0.02 1.7 0.02 +FUQ MO3 O32 SINGLE n 1.7 0.02 1.7 0.02 +FUQ MO3 O35 SINGLE n 1.7 0.02 1.7 0.02 +FUQ MO3 O33 SINGLE n 1.7 0.02 1.7 0.02 +FUQ MO1 O25 SINGLE n 1.7 0.02 1.7 0.02 +FUQ MO1 O12 SINGLE n 1.7 0.02 1.7 0.02 +FUQ MO1 O11 SINGLE n 1.7 0.02 1.7 0.02 +FUQ MO1 O14 SINGLE n 1.7 0.02 1.7 0.02 +FUQ O35 MO2 SINGLE n 1.7 0.02 1.7 0.02 +FUQ O25 MO2 SINGLE n 1.7 0.02 1.7 0.02 +FUQ O23 MO2 SINGLE n 1.7 0.02 1.7 0.02 +FUQ MO2 O21 SINGLE n 1.7 0.02 1.7 0.02 +FUQ MO2 O24 SINGLE n 1.7 0.02 1.7 0.02 +FUQ MO2 O22 SINGLE n 1.7 0.02 1.7 0.02 +FUQ O11 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +FUQ O12 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +FUQ O13 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +FUQ O14 H4 SINGLE n 0.972 0.0180 0.866 0.0200 +FUQ O21 H5 SINGLE n 0.972 0.0180 0.866 0.0200 +FUQ O22 H6 SINGLE n 0.972 0.0180 0.866 0.0200 +FUQ O23 H7 SINGLE n 0.972 0.0180 0.866 0.0200 +FUQ O24 H8 SINGLE n 0.972 0.0180 0.866 0.0200 +FUQ O31 H9 SINGLE n 0.972 0.0180 0.866 0.0200 +FUQ O32 H10 SINGLE n 0.972 0.0180 0.866 0.0200 +FUQ O33 H11 SINGLE n 0.972 0.0180 0.866 0.0200 +FUQ O34 H12 SINGLE n 0.972 0.0180 0.866 0.0200 +FUQ O41 H13 SINGLE n 0.972 0.0180 0.866 0.0200 +FUQ O42 H14 SINGLE n 0.972 0.0180 0.866 0.0200 +FUQ O43 H15 SINGLE n 0.972 0.0180 0.866 0.0200 +FUQ O44 H16 SINGLE n 0.972 0.0180 0.866 0.0200 +FUQ O51 H17 SINGLE n 0.972 0.0180 0.866 0.0200 +FUQ O52 H18 SINGLE n 0.972 0.0180 0.866 0.0200 +FUQ O53 H19 SINGLE n 0.972 0.0180 0.866 0.0200 +FUQ O54 H20 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -195,163 +247,114 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FUQ H20 O54 MO5 114.036 3.000 -FUQ O54 MO5 O51 90.000 3.000 -FUQ O54 MO5 O52 90.000 3.000 -FUQ O54 MO5 O53 180.000 3.000 -FUQ O54 MO5 O45 90.000 3.000 -FUQ O54 MO5 O55 90.000 3.000 -FUQ O51 MO5 O52 90.000 3.000 -FUQ O51 MO5 O53 90.000 3.000 -FUQ O52 MO5 O53 90.000 3.000 -FUQ O51 MO5 O45 90.000 3.000 -FUQ O52 MO5 O45 180.000 3.000 -FUQ O53 MO5 O45 90.000 3.000 -FUQ O51 MO5 O55 180.000 3.000 -FUQ O52 MO5 O55 90.000 3.000 -FUQ O53 MO5 O55 90.000 3.000 -FUQ O45 MO5 O55 90.000 3.000 -FUQ MO5 O51 H17 114.049 3.000 -FUQ MO5 O52 H18 113.950 3.000 -FUQ MO5 O53 H19 113.954 3.000 -FUQ MO5 O45 MO4 117.139 3.000 -FUQ O45 MO4 O44 90.000 3.000 -FUQ O45 MO4 O41 180.000 3.000 -FUQ O45 MO4 O42 90.000 3.000 -FUQ O45 MO4 O43 90.000 3.000 -FUQ O45 MO4 O15 90.000 3.000 -FUQ O44 MO4 O41 90.000 3.000 -FUQ O44 MO4 O42 90.000 3.000 -FUQ O41 MO4 O42 90.000 3.000 -FUQ O44 MO4 O43 180.000 3.000 -FUQ O41 MO4 O43 90.000 3.000 -FUQ O42 MO4 O43 90.000 3.000 -FUQ O44 MO4 O15 90.000 3.000 -FUQ O41 MO4 O15 90.000 3.000 -FUQ O42 MO4 O15 180.000 3.000 -FUQ O43 MO4 O15 90.000 3.000 -FUQ MO4 O44 H16 114.006 3.000 -FUQ MO4 O41 H13 114.002 3.000 -FUQ MO4 O42 H14 114.049 3.000 -FUQ MO4 O43 H15 114.020 3.000 -FUQ MO4 O15 MO1 119.866 3.000 -FUQ MO5 O55 MO3 116.855 3.000 -FUQ O55 MO3 O31 90.000 3.000 -FUQ O55 MO3 O32 180.000 3.000 -FUQ O55 MO3 O33 90.000 3.000 -FUQ O55 MO3 O34 90.000 3.000 -FUQ O55 MO3 O35 90.000 3.000 -FUQ O31 MO3 O32 90.000 3.000 -FUQ O31 MO3 O33 90.000 3.000 -FUQ O32 MO3 O33 90.000 3.000 -FUQ O31 MO3 O34 90.000 3.000 -FUQ O32 MO3 O34 90.000 3.000 -FUQ O33 MO3 O34 180.000 3.000 -FUQ O31 MO3 O35 180.000 3.000 -FUQ O32 MO3 O35 90.000 3.000 -FUQ O33 MO3 O35 90.000 3.000 -FUQ O34 MO3 O35 90.000 3.000 -FUQ MO3 O31 H9 114.037 3.000 -FUQ MO3 O32 H10 114.025 3.000 -FUQ MO3 O33 H11 113.986 3.000 -FUQ MO3 O34 H12 113.958 3.000 -FUQ MO3 O35 MO2 119.555 3.000 -FUQ O35 MO2 O21 90.000 3.000 -FUQ O35 MO2 O22 180.000 3.000 -FUQ O35 MO2 O23 90.000 3.000 -FUQ O35 MO2 O24 90.000 3.000 -FUQ O35 MO2 O25 90.000 3.000 -FUQ O21 MO2 O22 90.000 3.000 -FUQ O21 MO2 O23 90.000 3.000 -FUQ O22 MO2 O23 90.000 3.000 -FUQ O21 MO2 O24 90.000 3.000 -FUQ O22 MO2 O24 90.000 3.000 -FUQ O23 MO2 O24 180.000 3.000 -FUQ O21 MO2 O25 180.000 3.000 -FUQ O22 MO2 O25 90.000 3.000 -FUQ O23 MO2 O25 90.000 3.000 -FUQ O24 MO2 O25 90.000 3.000 -FUQ MO2 O21 H5 113.992 3.000 -FUQ MO2 O22 H6 113.982 3.000 -FUQ MO2 O23 H7 113.960 3.000 -FUQ MO2 O24 H8 113.957 3.000 -FUQ MO2 O25 MO1 121.465 3.000 -FUQ O25 MO1 O14 90.000 3.000 -FUQ O25 MO1 O12 180.000 3.000 -FUQ O25 MO1 O13 90.000 3.000 -FUQ O25 MO1 O11 90.000 3.000 -FUQ O25 MO1 O15 90.000 3.000 -FUQ O14 MO1 O12 90.000 3.000 -FUQ O14 MO1 O13 180.000 3.000 -FUQ O12 MO1 O13 90.000 3.000 -FUQ O14 MO1 O11 90.000 3.000 -FUQ O12 MO1 O11 90.000 3.000 -FUQ O13 MO1 O11 90.000 3.000 -FUQ O14 MO1 O15 90.000 3.000 -FUQ O12 MO1 O15 90.000 3.000 -FUQ O13 MO1 O15 90.000 3.000 -FUQ O11 MO1 O15 180.000 3.000 -FUQ MO1 O14 H4 113.997 3.000 -FUQ MO1 O12 H2 113.978 3.000 -FUQ MO1 O13 H3 113.971 3.000 -FUQ MO1 O11 H1 113.990 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -FUQ var_1 H20 O54 MO5 O51 0.000 20.000 3 -FUQ var_2 H17 O51 MO5 O54 0.000 20.000 3 -FUQ var_3 H18 O52 MO5 O54 0.000 20.000 3 -FUQ var_4 H19 O53 MO5 O51 0.000 20.000 3 -FUQ var_5 MO4 O45 MO5 O54 0.000 20.000 3 -FUQ var_6 MO5 O45 MO4 O44 0.000 20.000 3 -FUQ var_7 H16 O44 MO4 O45 0.000 20.000 3 -FUQ var_8 H13 O41 MO4 O44 0.000 20.000 3 -FUQ var_9 H14 O42 MO4 O45 0.000 20.000 3 -FUQ var_10 H15 O43 MO4 O45 0.000 20.000 3 -FUQ var_11 MO1 O15 MO4 O45 0.000 20.000 3 -FUQ var_12 MO4 O15 MO1 O25 0.000 20.000 3 -FUQ var_13 MO3 O55 MO5 O54 0.000 20.000 3 -FUQ var_14 MO5 O55 MO3 O31 0.000 20.000 3 -FUQ var_15 H9 O31 MO3 O55 0.000 20.000 3 -FUQ var_16 H10 O32 MO3 O31 0.000 20.000 3 -FUQ var_17 H11 O33 MO3 O55 0.000 20.000 3 -FUQ var_18 H12 O34 MO3 O55 0.000 20.000 3 -FUQ var_19 MO2 O35 MO3 O55 0.000 20.000 3 -FUQ var_20 MO3 O35 MO2 O21 0.000 20.000 3 -FUQ var_21 H5 O21 MO2 O35 0.000 20.000 3 -FUQ var_22 H6 O22 MO2 O21 0.000 20.000 3 -FUQ var_23 H7 O23 MO2 O35 0.000 20.000 3 -FUQ var_24 H8 O24 MO2 O35 0.000 20.000 3 -FUQ var_25 MO1 O25 MO2 O35 0.000 20.000 3 -FUQ var_26 MO2 O25 MO1 O14 0.000 20.000 3 -FUQ var_27 H4 O14 MO1 O25 0.000 20.000 3 -FUQ var_28 H2 O12 MO1 O14 0.000 20.000 3 -FUQ var_29 H3 O13 MO1 O25 0.000 20.000 3 -FUQ var_30 H1 O11 MO1 O25 0.000 20.000 3 +FUQ MO5 O54 H20 109.47 5.0 +FUQ MO5 O51 H17 109.47 5.0 +FUQ MO5 O52 H18 109.47 5.0 +FUQ MO5 O45 MO4 109.47 5.0 +FUQ MO5 O55 MO3 109.47 5.0 +FUQ MO5 O53 H19 109.47 5.0 +FUQ MO4 O44 H16 109.47 5.0 +FUQ MO4 O42 H14 109.47 5.0 +FUQ MO4 O41 H13 109.47 5.0 +FUQ MO4 O15 MO1 109.47 5.0 +FUQ MO4 O43 H15 109.47 5.0 +FUQ MO3 O34 H12 109.47 5.0 +FUQ MO3 O31 H9 109.47 5.0 +FUQ MO3 O32 H10 109.47 5.0 +FUQ MO3 O35 MO2 109.47 5.0 +FUQ MO3 O33 H11 109.47 5.0 +FUQ MO1 O13 H3 109.47 5.0 +FUQ MO1 O25 MO2 109.47 5.0 +FUQ MO1 O12 H2 109.47 5.0 +FUQ MO1 O11 H1 109.47 5.0 +FUQ MO1 O14 H4 109.47 5.0 +FUQ MO2 O23 H7 109.47 5.0 +FUQ MO2 O21 H5 109.47 5.0 +FUQ MO2 O24 H8 109.47 5.0 +FUQ MO2 O22 H6 109.47 5.0 +FUQ O13 MO1 O15 89.15 11.02 +FUQ O13 MO1 O25 89.15 11.02 +FUQ O13 MO1 O12 89.15 11.02 +FUQ O13 MO1 O11 89.15 11.02 +FUQ O13 MO1 O14 159.75 8.6 +FUQ O15 MO1 O25 89.15 11.02 +FUQ O15 MO1 O12 89.15 11.02 +FUQ O15 MO1 O11 159.75 8.6 +FUQ O15 MO1 O14 89.15 11.02 +FUQ O25 MO1 O12 159.69 8.45 +FUQ O25 MO1 O11 89.15 11.02 +FUQ O25 MO1 O14 89.15 11.02 +FUQ O12 MO1 O11 89.15 11.02 +FUQ O12 MO1 O14 89.15 11.02 +FUQ O11 MO1 O14 89.15 11.02 +FUQ O35 MO2 O25 89.16 10.96 +FUQ O35 MO2 O23 89.16 10.96 +FUQ O35 MO2 O21 89.16 10.96 +FUQ O35 MO2 O24 89.16 10.96 +FUQ O35 MO2 O22 159.88 8.6 +FUQ O25 MO2 O23 89.16 10.96 +FUQ O25 MO2 O21 159.88 8.6 +FUQ O25 MO2 O24 89.16 10.96 +FUQ O25 MO2 O22 89.16 10.96 +FUQ O23 MO2 O21 89.16 10.96 +FUQ O23 MO2 O24 159.88 8.6 +FUQ O23 MO2 O22 89.16 10.96 +FUQ O21 MO2 O24 89.16 10.96 +FUQ O21 MO2 O22 89.16 10.96 +FUQ O24 MO2 O22 89.16 10.96 +FUQ O34 MO3 O31 89.15 11.04 +FUQ O34 MO3 O55 89.15 11.04 +FUQ O34 MO3 O32 89.15 11.04 +FUQ O34 MO3 O35 89.15 11.04 +FUQ O34 MO3 O33 159.72 8.69 +FUQ O31 MO3 O55 89.15 11.04 +FUQ O31 MO3 O32 89.15 11.04 +FUQ O31 MO3 O35 159.66 8.53 +FUQ O31 MO3 O33 89.15 11.04 +FUQ O55 MO3 O32 159.66 8.53 +FUQ O55 MO3 O35 89.15 11.04 +FUQ O55 MO3 O33 89.15 11.04 +FUQ O32 MO3 O35 89.15 11.04 +FUQ O32 MO3 O33 89.15 11.04 +FUQ O35 MO3 O33 89.15 11.04 +FUQ O44 MO4 O42 89.16 11.02 +FUQ O44 MO4 O45 89.16 11.02 +FUQ O44 MO4 O41 89.16 11.02 +FUQ O44 MO4 O15 89.16 11.02 +FUQ O44 MO4 O43 159.74 8.6 +FUQ O42 MO4 O45 89.16 11.02 +FUQ O42 MO4 O41 89.16 11.02 +FUQ O42 MO4 O15 159.74 8.6 +FUQ O42 MO4 O43 89.16 11.02 +FUQ O45 MO4 O41 159.74 8.6 +FUQ O45 MO4 O15 89.16 11.02 +FUQ O45 MO4 O43 89.16 11.02 +FUQ O41 MO4 O15 89.16 11.02 +FUQ O41 MO4 O43 89.16 11.02 +FUQ O15 MO4 O43 89.16 11.02 +FUQ O54 MO5 O51 89.15 11.07 +FUQ O54 MO5 O52 89.15 11.07 +FUQ O54 MO5 O45 89.15 11.07 +FUQ O54 MO5 O55 89.15 11.07 +FUQ O54 MO5 O53 159.64 8.6 +FUQ O51 MO5 O52 89.15 11.07 +FUQ O51 MO5 O45 89.15 11.07 +FUQ O51 MO5 O55 159.64 8.6 +FUQ O51 MO5 O53 89.15 11.07 +FUQ O52 MO5 O45 159.64 8.6 +FUQ O52 MO5 O55 89.15 11.07 +FUQ O52 MO5 O53 89.15 11.07 +FUQ O45 MO5 O55 89.15 11.07 +FUQ O45 MO5 O53 89.15 11.07 +FUQ O55 MO5 O53 89.15 11.07 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -FUQ chir_01 MO1 O25 O12 O14 cross4 O11 O13 O15 . . -FUQ chir_02 MO2 O35 O22 O21 cross4 O23 O25 O24 . . -FUQ chir_03 MO3 O55 O32 O31 cross4 O34 O35 O33 . . -FUQ chir_04 MO4 O45 O41 O44 cross4 O42 O43 O15 . . -FUQ chir_05 MO5 O54 O53 O51 cross4 O52 O55 O45 . . +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FUQ acedrg 311 'dictionary generator' +FUQ 'acedrg_database' 12 'data source' +FUQ rdkit 2019.09.1 'Chemoinformatics tool' +FUQ servalcat 0.4.93 'optimization tool' +FUQ metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/FV1.cif b/f/FV1.cif new file mode 100644 index 000000000..1f6c8a851 --- /dev/null +++ b/f/FV1.cif @@ -0,0 +1,184 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +FV1 FV1 dihydroxy{[(2R,3S)-3-methyloxiran-2-yl]phosphonato-kappaO}oxovanadium NON-POLYMER 18 11 . + +data_comp_FV1 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +FV1 V V V V 5.00 -4.097 29.255 39.320 +FV1 O O O O2 0 0.091 27.546 41.137 +FV1 P P P P 0 -1.600 29.313 39.849 +FV1 C1 C1 C CH1 0 -1.199 28.197 41.219 +FV1 O1 O1 O O -1 -4.608 27.750 39.273 +FV1 C2 C2 C CH1 0 -0.162 28.477 42.218 +FV1 O2 O2 O O -1 -4.420 29.753 37.820 +FV1 C3 C3 C CH3 0 0.731 29.692 42.274 +FV1 O3 O3 O O -1 -5.399 29.729 40.101 +FV1 O1P O1P O O 0 -0.375 29.606 38.999 +FV1 O2P O2P O OP -1 -2.654 28.709 38.936 +FV1 O3P O3P O OP -1 -2.135 30.641 40.357 +FV1 H1 H1 H H 0 -1.941 27.613 41.523 +FV1 HO1 HO1 H H 0 -5.304 27.671 38.763 +FV1 H2 H2 H H 0 -0.352 28.060 43.098 +FV1 HO2 HO2 H H 0 -5.273 29.791 37.676 +FV1 H3 H3 H H 0 0.726 30.156 41.415 +FV1 H3A H3A H H 0 1.645 29.414 42.483 +FV1 H3B H3B H H 0 0.411 30.300 42.971 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FV1 O O[3](C[3]C[3]CH)(C[3]C[3]HP) +FV1 P P(C[3]C[3]O[3]H)(O)3 +FV1 C1 C[3](C[3]O[3]CH)(O[3]C[3])(PO3)(H) +FV1 O1 O(H) +FV1 C2 C[3](C[3]O[3]HP)(O[3]C[3])(CH3)(H) +FV1 O2 O(H) +FV1 C3 C(C[3]C[3]O[3]H)(H)3 +FV1 O3 O +FV1 O1P O(PC[3]OO) +FV1 O2P O(PC[3]OO) +FV1 O3P O(PC[3]OO) +FV1 H1 H(C[3]C[3]O[3]P) +FV1 HO1 H(O) +FV1 H2 H(C[3]C[3]O[3]C) +FV1 HO2 H(O) +FV1 H3 H(CC[3]HH) +FV1 H3A H(CC[3]HH) +FV1 H3B H(CC[3]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +FV1 V O2P SINGLE n 1.59 0.01 1.59 0.01 +FV1 V O3 SINGLE n 1.59 0.01 1.59 0.01 +FV1 O1 V SINGLE n 1.59 0.01 1.59 0.01 +FV1 O2 V SINGLE n 1.61 0.02 1.61 0.02 +FV1 O C1 SINGLE n 1.446 0.0100 1.446 0.0100 +FV1 O C2 SINGLE n 1.446 0.0100 1.446 0.0100 +FV1 P O3P SINGLE n 1.523 0.0140 1.523 0.0140 +FV1 P C1 SINGLE n 1.802 0.0174 1.802 0.0174 +FV1 C1 C2 SINGLE n 1.461 0.0100 1.461 0.0100 +FV1 C2 C3 SINGLE n 1.491 0.0196 1.491 0.0196 +FV1 P O1P DOUBLE n 1.523 0.0140 1.523 0.0140 +FV1 P O2P SINGLE n 1.523 0.0140 1.523 0.0140 +FV1 C1 H1 SINGLE n 1.092 0.0100 0.992 0.0200 +FV1 O1 HO1 SINGLE n 0.972 0.0180 0.866 0.0200 +FV1 C2 H2 SINGLE n 1.092 0.0100 0.992 0.0200 +FV1 O2 HO2 SINGLE n 0.972 0.0180 0.866 0.0200 +FV1 C3 H3 SINGLE n 1.092 0.0100 0.978 0.0200 +FV1 C3 H3A SINGLE n 1.092 0.0100 0.978 0.0200 +FV1 C3 H3B SINGLE n 1.092 0.0100 0.978 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +FV1 V O2P P 109.47 5.0 +FV1 V O1 HO1 109.47 5.0 +FV1 V O2 HO2 109.47 5.0 +FV1 C1 O C2 60.722 1.50 +FV1 O3P P C1 113.530 1.50 +FV1 O3P P O1P 113.628 3.00 +FV1 O3P P O2P 113.628 3.00 +FV1 C1 P O1P 113.530 1.50 +FV1 C1 P O2P 113.530 1.50 +FV1 O1P P O2P 113.628 3.00 +FV1 O C1 P 115.894 3.00 +FV1 O C1 C2 59.637 1.50 +FV1 O C1 H1 114.508 1.85 +FV1 P C1 C2 118.169 3.00 +FV1 P C1 H1 114.090 3.00 +FV1 C2 C1 H1 115.154 2.10 +FV1 O C2 C1 59.637 1.50 +FV1 O C2 C3 117.320 3.00 +FV1 O C2 H2 114.535 1.67 +FV1 C1 C2 C3 120.201 3.00 +FV1 C1 C2 H2 115.154 2.10 +FV1 C3 C2 H2 114.654 3.00 +FV1 C2 C3 H3 109.581 1.50 +FV1 C2 C3 H3A 109.581 1.50 +FV1 C2 C3 H3B 109.581 1.50 +FV1 H3 C3 H3A 109.371 1.50 +FV1 H3 C3 H3B 109.371 1.50 +FV1 H3A C3 H3B 109.371 1.50 +FV1 O2 V O1 95.09 8.09 +FV1 O2 V O3 95.09 8.09 +FV1 O2 V O2P 95.09 8.09 +FV1 O1 V O3 89.56 7.97 +FV1 O1 V O2P 89.56 7.97 +FV1 O3 V O2P 164.22 9.78 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +FV1 sp3_sp3_1 P C1 O C2 60.000 10.0 3 +FV1 sp3_sp3_2 H2 C2 O C1 -60.000 10.0 3 +FV1 sp3_sp3_3 O C1 P O2P -60.000 10.0 3 +FV1 sp3_sp3_4 P C1 C2 C3 -60.000 10.0 3 +FV1 sp3_sp3_5 O C2 C3 H3A -60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +FV1 chir_1 P O3P O2P O1P both +FV1 chir_2 C1 P O C2 negative +FV1 chir_3 C2 O C1 C3 positive + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FV1 ring-1 O NO +FV1 ring-1 C1 NO +FV1 ring-1 C2 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FV1 acedrg 311 'dictionary generator' +FV1 'acedrg_database' 12 'data source' +FV1 rdkit 2019.09.1 'Chemoinformatics tool' +FV1 servalcat 0.4.93 'optimization tool' +FV1 metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/FV2.cif b/f/FV2.cif new file mode 100644 index 000000000..690c0d25c --- /dev/null +++ b/f/FV2.cif @@ -0,0 +1,257 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +FV2 FV2 "Mo8 cluster" NON-POLYMER 30 0 . + +data_comp_FV2 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +FV2 O3 O3 O O -2.00 45.916 34.932 31.606 +FV2 O1 O1 O O -1 43.771 34.915 33.196 +FV2 O11 O11 O O -2.00 46.598 30.967 31.167 +FV2 O12 O12 O O -1 46.656 31.239 33.691 +FV2 O13 O13 O O -1 42.238 30.551 28.630 +FV2 O14 O14 O O -1 43.602 29.955 27.346 +FV2 O15 O15 O O -1 43.188 32.282 27.318 +FV2 O16 O16 O O -2.00 47.519 30.930 29.305 +FV2 O17 O17 O O -1 46.397 30.132 26.226 +FV2 O18 O18 O O -1 48.860 30.848 31.664 +FV2 O19 O19 O O -1 47.461 28.735 30.106 +FV2 O2 O2 O O -1 43.832 35.044 30.851 +FV2 O20 O20 O O -1 47.587 31.958 26.889 +FV2 O22 O22 O O -2.00 45.362 31.556 27.904 +FV2 O24 O24 O O -2.00 43.322 32.820 31.949 +FV2 O25 O25 O O -2.00 44.714 30.623 29.798 +FV2 O26 O26 O O -2.00 47.610 32.892 31.976 +FV2 O27 O27 O O -1 46.668 35.630 33.706 +FV2 O28 O28 O O -2.00 46.291 29.201 28.329 +FV2 O29 O29 O O -1 48.223 29.862 27.277 +FV2 O33 O33 O O -1 47.925 33.947 34.125 +FV2 O34 O34 O O -1 49.538 32.300 30.244 +FV2 O35 O35 O O -1 47.672 33.192 29.623 +FV2 O36 O36 O O -1 45.439 28.675 30.676 +FV2 O4 O4 O O -2.00 45.522 33.409 33.248 +FV2 O5 O5 O O -2.00 45.188 32.733 31.060 +FV2 O6 O6 O O -2.00 43.365 32.351 29.658 +FV2 O7 O7 O O -2.00 44.810 31.059 32.424 +FV2 O8 O8 O O -1 42.719 30.528 31.560 +FV2 O9 O9 O O -1 48.124 35.123 31.948 +FV2 MO1 MO1 MO MO 0.00 44.546 34.002 31.989 +FV2 MO2 MO2 MO MO 0.00 43.973 31.546 31.027 +FV2 MO3 MO3 MO MO 0.00 46.933 34.233 32.774 +FV2 MO4 MO4 MO MO 0.00 46.137 32.117 32.330 +FV2 MO5 MO5 MO MO 0.00 43.801 31.205 28.482 +FV2 MO6 MO6 MO MO 0.00 47.946 31.870 30.658 +FV2 MO7 MO7 MO MO 0.00 46.267 29.921 29.868 +FV2 MO8 MO8 MO MO 0.00 46.833 30.711 27.764 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +FV2 O3 MO1 SING 1.7 0.02 1.7 0.02 +FV2 O3 MO3 SING 1.7 0.02 1.7 0.02 +FV2 O1 MO1 SING 1.7 0.02 1.7 0.02 +FV2 O11 MO4 SING 1.7 0.02 1.7 0.02 +FV2 O11 MO6 SING 1.7 0.02 1.7 0.02 +FV2 O11 MO7 SING 1.7 0.02 1.7 0.02 +FV2 O12 MO4 SING 1.7 0.02 1.7 0.02 +FV2 O13 MO5 SING 1.7 0.02 1.7 0.02 +FV2 O14 MO5 SING 1.7 0.02 1.7 0.02 +FV2 O15 MO5 SING 1.7 0.02 1.7 0.02 +FV2 O16 MO6 SING 1.7 0.02 1.7 0.02 +FV2 O16 MO7 SING 1.7 0.02 1.7 0.02 +FV2 O16 MO8 SING 1.7 0.02 1.7 0.02 +FV2 O17 MO8 SING 1.7 0.02 1.7 0.02 +FV2 O18 MO6 SING 1.7 0.02 1.7 0.02 +FV2 O19 MO7 SING 1.7 0.02 1.7 0.02 +FV2 O2 MO1 SING 1.7 0.02 1.7 0.02 +FV2 O20 MO8 SING 1.7 0.02 1.7 0.02 +FV2 O22 MO5 SING 1.7 0.02 1.7 0.02 +FV2 O22 MO8 SING 1.7 0.02 1.7 0.02 +FV2 O24 MO1 SING 1.7 0.02 1.7 0.02 +FV2 O24 MO2 SING 1.7 0.02 1.7 0.02 +FV2 O25 MO2 SING 1.7 0.02 1.7 0.02 +FV2 O25 MO5 SING 1.7 0.02 1.7 0.02 +FV2 O25 MO7 SING 1.7 0.02 1.7 0.02 +FV2 O26 MO3 SING 1.7 0.02 1.7 0.02 +FV2 O26 MO4 SING 1.7 0.02 1.7 0.02 +FV2 O26 MO6 SING 1.7 0.02 1.7 0.02 +FV2 O27 MO3 SING 1.7 0.02 1.7 0.02 +FV2 O28 MO7 SING 1.7 0.02 1.7 0.02 +FV2 O28 MO8 SING 1.7 0.02 1.7 0.02 +FV2 O29 MO8 SING 1.7 0.02 1.7 0.02 +FV2 O33 MO3 SING 1.7 0.02 1.7 0.02 +FV2 O34 MO6 SING 1.7 0.02 1.7 0.02 +FV2 O35 MO6 SING 1.7 0.02 1.7 0.02 +FV2 O36 MO7 SING 1.7 0.02 1.7 0.02 +FV2 O4 MO1 SING 1.7 0.02 1.7 0.02 +FV2 O4 MO3 SING 1.7 0.02 1.7 0.02 +FV2 O4 MO4 SING 1.7 0.02 1.7 0.02 +FV2 O5 MO1 SING 1.7 0.02 1.7 0.02 +FV2 O5 MO2 SING 1.7 0.02 1.7 0.02 +FV2 O5 MO4 SING 1.7 0.02 1.7 0.02 +FV2 O6 MO2 SING 1.7 0.02 1.7 0.02 +FV2 O6 MO5 SING 1.7 0.02 1.7 0.02 +FV2 O7 MO2 SING 1.7 0.02 1.7 0.02 +FV2 O7 MO4 SING 1.7 0.02 1.7 0.02 +FV2 O8 MO2 SING 1.7 0.02 1.7 0.02 +FV2 O9 MO3 SING 1.7 0.02 1.7 0.02 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FV2 acedrg 311 'dictionary generator' +FV2 'acedrg_database' 12 'data source' +FV2 rdkit 2019.09.1 'Chemoinformatics tool' +FV2 metalCoord 0.1.63 'metal coordination analysis' +FV2 servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +FV2 O3 MO1 O1 89.16 10.98 +FV2 O3 MO1 O2 89.16 10.98 +FV2 O3 MO1 O24 159.79 8.51 +FV2 O3 MO1 O4 89.16 10.98 +FV2 O3 MO1 O5 89.16 10.98 +FV2 O1 MO1 O2 89.16 10.98 +FV2 O1 MO1 O24 89.16 10.98 +FV2 O1 MO1 O4 89.16 10.98 +FV2 O1 MO1 O5 159.79 8.51 +FV2 O2 MO1 O24 89.16 10.98 +FV2 O2 MO1 O4 159.74 8.38 +FV2 O2 MO1 O5 89.16 10.98 +FV2 O24 MO1 O4 89.16 10.98 +FV2 O24 MO1 O5 89.16 10.98 +FV2 O4 MO1 O5 89.16 10.98 +FV2 O25 MO2 O6 89.16 11.01 +FV2 O25 MO2 O8 89.16 11.01 +FV2 O25 MO2 O7 89.16 11.01 +FV2 O25 MO2 O24 159.78 8.65 +FV2 O25 MO2 O5 89.16 11.01 +FV2 O6 MO2 O8 89.16 11.01 +FV2 O6 MO2 O7 159.78 8.65 +FV2 O6 MO2 O24 89.16 11.01 +FV2 O6 MO2 O5 89.16 11.01 +FV2 O8 MO2 O7 89.16 11.01 +FV2 O8 MO2 O24 89.16 11.01 +FV2 O8 MO2 O5 159.78 8.65 +FV2 O7 MO2 O24 89.16 11.01 +FV2 O7 MO2 O5 89.16 11.01 +FV2 O24 MO2 O5 89.16 11.01 +FV2 O3 MO3 O4 89.15 11.03 +FV2 O3 MO3 O26 89.15 11.03 +FV2 O3 MO3 O27 89.15 11.03 +FV2 O3 MO3 O33 159.65 8.4 +FV2 O3 MO3 O9 89.15 11.03 +FV2 O4 MO3 O26 89.15 11.03 +FV2 O4 MO3 O27 89.15 11.03 +FV2 O4 MO3 O33 89.15 11.03 +FV2 O4 MO3 O9 159.71 8.53 +FV2 O26 MO3 O27 159.71 8.53 +FV2 O26 MO3 O33 89.15 11.03 +FV2 O26 MO3 O9 89.15 11.03 +FV2 O27 MO3 O33 89.15 11.03 +FV2 O27 MO3 O9 89.15 11.03 +FV2 O33 MO3 O9 89.15 11.03 +FV2 O11 MO4 O12 89.15 11.02 +FV2 O11 MO4 O7 89.15 11.02 +FV2 O11 MO4 O4 159.66 8.42 +FV2 O11 MO4 O5 89.15 11.02 +FV2 O11 MO4 O26 89.15 11.02 +FV2 O12 MO4 O7 89.15 11.02 +FV2 O12 MO4 O4 89.15 11.02 +FV2 O12 MO4 O5 159.66 8.42 +FV2 O12 MO4 O26 89.15 11.02 +FV2 O7 MO4 O4 89.15 11.02 +FV2 O7 MO4 O5 89.15 11.02 +FV2 O7 MO4 O26 159.66 8.42 +FV2 O4 MO4 O5 89.15 11.02 +FV2 O4 MO4 O26 89.15 11.02 +FV2 O5 MO4 O26 89.15 11.02 +FV2 O13 MO5 O14 89.16 10.97 +FV2 O13 MO5 O25 89.16 10.97 +FV2 O13 MO5 O15 89.16 10.97 +FV2 O13 MO5 O22 159.75 8.39 +FV2 O13 MO5 O6 89.16 10.97 +FV2 O14 MO5 O25 89.16 10.97 +FV2 O14 MO5 O15 89.16 10.97 +FV2 O14 MO5 O22 89.16 10.97 +FV2 O14 MO5 O6 159.8 8.53 +FV2 O25 MO5 O15 159.75 8.39 +FV2 O25 MO5 O22 89.16 10.97 +FV2 O25 MO5 O6 89.16 10.97 +FV2 O15 MO5 O22 89.16 10.97 +FV2 O15 MO5 O6 89.16 10.97 +FV2 O22 MO5 O6 89.16 10.97 +FV2 O16 MO6 O34 89.16 11.0 +FV2 O16 MO6 O35 89.16 11.0 +FV2 O16 MO6 O11 89.16 11.0 +FV2 O16 MO6 O18 89.16 11.0 +FV2 O16 MO6 O26 159.78 8.59 +FV2 O34 MO6 O35 89.16 11.0 +FV2 O34 MO6 O11 159.78 8.59 +FV2 O34 MO6 O18 89.16 11.0 +FV2 O34 MO6 O26 89.16 11.0 +FV2 O35 MO6 O11 89.16 11.0 +FV2 O35 MO6 O18 159.78 8.59 +FV2 O35 MO6 O26 89.16 11.0 +FV2 O11 MO6 O18 89.16 11.0 +FV2 O11 MO6 O26 89.16 11.0 +FV2 O18 MO6 O26 89.16 11.0 +FV2 O16 MO7 O19 89.15 11.03 +FV2 O16 MO7 O25 89.15 11.03 +FV2 O16 MO7 O28 89.15 11.03 +FV2 O16 MO7 O11 89.15 11.03 +FV2 O16 MO7 O36 159.67 8.5 +FV2 O19 MO7 O25 159.73 8.65 +FV2 O19 MO7 O28 89.15 11.03 +FV2 O19 MO7 O11 89.15 11.03 +FV2 O19 MO7 O36 89.15 11.03 +FV2 O25 MO7 O28 89.15 11.03 +FV2 O25 MO7 O11 89.15 11.03 +FV2 O25 MO7 O36 89.15 11.03 +FV2 O28 MO7 O11 159.73 8.65 +FV2 O28 MO7 O36 89.15 11.03 +FV2 O11 MO7 O36 89.15 11.03 +FV2 O16 MO8 O28 89.15 11.05 +FV2 O16 MO8 O29 89.15 11.05 +FV2 O16 MO8 O17 159.7 8.72 +FV2 O16 MO8 O22 89.15 11.05 +FV2 O16 MO8 O20 89.15 11.05 +FV2 O28 MO8 O29 89.15 11.05 +FV2 O28 MO8 O17 89.15 11.05 +FV2 O28 MO8 O22 89.15 11.05 +FV2 O28 MO8 O20 159.7 8.72 +FV2 O29 MO8 O17 89.15 11.05 +FV2 O29 MO8 O22 159.7 8.72 +FV2 O29 MO8 O20 89.15 11.05 +FV2 O17 MO8 O22 89.15 11.05 +FV2 O17 MO8 O20 89.15 11.05 +FV2 O22 MO8 O20 89.15 11.05 diff --git a/g/G2O.cif b/g/G2O.cif new file mode 100644 index 000000000..739ba33d2 --- /dev/null +++ b/g/G2O.cif @@ -0,0 +1,970 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +G2O G2O "Chlorophyll A ester" NON-POLYMER 134 64 . + +data_comp_G2O +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +G2O MG MG MG MG 2.00 199.116 211.656 246.561 +G2O C1 C1 C CH2 0 193.204 218.484 245.752 +G2O C2 C2 C C1 0 192.489 218.600 247.069 +G2O C3 C3 C C 0 191.179 218.737 247.331 +G2O C4 C4 C CH3 0 190.686 218.832 248.755 +G2O C5 C5 C CH2 0 190.030 218.785 246.326 +G2O C6 C6 C C1 0 189.526 220.161 245.999 +G2O NB NB N NRD5 -1 197.408 210.723 247.379 +G2O ND ND N NRD5 -1 200.748 212.519 245.814 +G2O C10 C10 C CH2 0 187.774 221.757 243.739 +G2O C11 C11 C CH2 0 187.694 220.679 242.617 +G2O C12 C12 C CH2 0 186.505 219.682 242.594 +G2O C13 C13 C CH1 0 186.569 218.408 243.518 +G2O C14 C14 C CH3 0 186.179 218.732 244.992 +G2O C15 C15 C CH2 0 187.855 217.514 243.373 +G2O C16 C16 C CH2 0 187.860 216.123 244.049 +G2O C17 C17 C CH2 0 186.921 215.010 243.537 +G2O C18 C18 C CH1 0 186.594 213.873 244.540 +G2O C19 C19 C CH3 0 185.395 214.206 245.457 +G2O C1A C1A C CR5 0 198.810 214.903 246.851 +G2O C1B C1B C CR5 0 196.307 211.343 247.876 +G2O C1C C1C C CR5 0 199.404 208.572 246.274 +G2O C1D C1D C CR5 0 201.873 211.985 245.206 +G2O C20 C20 C CH3 0 186.399 212.507 243.854 +G2O C2A C2A C CH1 0 197.966 216.029 247.441 +G2O C2B C2B C CR5 0 195.318 210.390 248.106 +G2O C2C C2C C CR5 0 200.283 207.582 245.884 +G2O C2D C2D C CR5 0 202.685 213.048 244.742 +G2O C3A C3A C CH1 0 196.991 215.222 248.365 +G2O C3B C3B C CR5 0 195.833 209.118 247.734 +G2O C3C C3C C CR5 0 201.406 208.197 245.394 +G2O C3D C3D C CR55 0 202.022 214.247 245.109 +G2O C4A C4A C CR5 0 197.157 213.804 247.825 +G2O C4B C4B C CR5 0 197.142 209.358 247.308 +G2O C4C C4C C CR5 0 201.202 209.560 245.486 +G2O C4D C4D C CR55 0 200.850 213.890 245.757 +G2O C7 C7 C C1 0 189.852 220.907 244.958 +G2O C8 C8 C CH1 0 189.148 222.109 244.363 +G2O C9 C9 C CH3 0 189.059 223.283 245.350 +G2O CAA CAA C CH2 0 197.296 217.034 246.471 +G2O CAB CAB C C1 0 195.051 207.850 247.861 +G2O CAC CAC C CH2 0 202.646 207.522 244.863 +G2O CAD CAD C CR5 0 202.094 215.710 245.053 +G2O CBA CBA C CH2 0 196.371 216.484 245.374 +G2O CBB CBB C C2 0 195.246 206.610 247.469 +G2O CBC CBC C CH3 0 203.703 207.307 245.939 +G2O CBD CBD C CH1 0 200.835 216.256 245.836 +G2O CED CED C CH3 0 202.280 219.148 247.699 +G2O CGA CGA C C 0 195.313 217.467 244.948 +G2O CGD CGD C C 0 201.359 217.030 247.035 +G2O CHA CHA C CR5 0 200.040 215.010 246.206 +G2O CHB CHB C C1 0 196.235 212.779 248.108 +G2O CHC CHC C C1 0 198.114 208.431 246.836 +G2O CHD CHD C C1 0 202.073 210.603 245.098 +G2O CMA CMA C CH3 0 197.317 215.343 249.857 +G2O CMB CMB C CH3 0 193.932 210.637 248.637 +G2O CMC CMC C CH3 0 200.078 206.092 245.986 +G2O CMD CMD C CH3 0 203.992 212.987 244.020 +G2O NA NA N NRD5 1 198.259 213.656 247.065 +G2O NC NC N NRD5 1 199.970 209.778 246.026 +G2O O1A O1A O O 0 195.320 218.073 243.900 +G2O O1D O1D O O 0 201.438 216.576 248.146 +G2O O2A O2A O O 0 194.343 217.591 245.887 +G2O O2D O2D O O 0 201.728 218.274 246.680 +G2O OBD OBD O O 0 202.926 216.444 244.539 +G2O H1 H1 H H 0 193.517 219.370 245.466 +G2O H2 H2 H H 0 192.603 218.130 245.064 +G2O H3 H3 H H 0 193.072 218.569 247.811 +G2O H4 H4 H H 0 191.429 218.779 249.376 +G2O H5 H5 H H 0 190.073 218.102 248.940 +G2O H6 H6 H H 0 190.226 219.676 248.888 +G2O H7 H7 H H 0 189.278 218.248 246.675 +G2O H8 H8 H H 0 190.315 218.345 245.494 +G2O H9 H9 H H 0 188.918 220.498 246.619 +G2O H11 H11 H H 0 187.176 221.482 244.465 +G2O H12 H12 H H 0 187.394 222.582 243.365 +G2O H13 H13 H H 0 188.528 220.167 242.611 +G2O H14 H14 H H 0 187.679 221.159 241.760 +G2O H15 H15 H H 0 186.403 219.370 241.669 +G2O H16 H16 H H 0 185.688 220.182 242.813 +G2O H17 H17 H H 0 185.843 217.837 243.153 +G2O H18 H18 H H 0 186.097 217.913 245.507 +G2O H19 H19 H H 0 185.327 219.202 245.009 +G2O H20 H20 H H 0 186.858 219.294 245.393 +G2O H21 H21 H H 0 188.619 218.018 243.726 +G2O H22 H22 H H 0 188.022 217.378 242.414 +G2O H23 H23 H H 0 187.693 216.250 245.008 +G2O H24 H24 H H 0 188.777 215.776 243.987 +G2O H25 H25 H H 0 187.339 214.615 242.741 +G2O H26 H26 H H 0 186.078 215.421 243.243 +G2O H27 H27 H H 0 187.382 213.772 245.135 +G2O H28 H28 H H 0 185.260 213.485 246.098 +G2O H29 H29 H H 0 184.591 214.315 244.921 +G2O H30 H30 H H 0 185.574 215.031 245.940 +G2O H31 H31 H H 0 187.201 212.278 243.354 +G2O H32 H32 H H 0 185.641 212.549 243.246 +G2O H33 H33 H H 0 186.237 211.822 244.526 +G2O H71 H71 H H 0 198.583 216.573 247.999 +G2O H72 H72 H H 0 196.044 215.512 248.273 +G2O H34 H34 H H 0 190.650 220.658 244.519 +G2O H36 H36 H H 0 189.691 222.412 243.591 +G2O H37 H37 H H 0 189.943 223.479 245.704 +G2O H38 H38 H H 0 188.464 223.051 246.082 +G2O H39 H39 H H 0 188.716 224.070 244.892 +G2O H40 H40 H H 0 198.011 217.547 246.031 +G2O H41 H41 H H 0 196.781 217.675 247.015 +G2O H42 H42 H H 0 194.240 207.923 248.339 +G2O H43 H43 H H 0 203.034 208.073 244.145 +G2O H44 H44 H H 0 202.412 206.652 244.467 +G2O H45 H45 H H 0 195.931 215.665 245.685 +G2O H46 H46 H H 0 196.915 216.246 244.593 +G2O H47 H47 H H 0 194.618 205.945 247.695 +G2O H48 H48 H H 0 195.995 206.387 246.944 +G2O H49 H49 H H 0 204.481 206.867 245.550 +G2O H50 H50 H H 0 203.336 206.748 246.649 +G2O H51 H51 H H 0 203.970 208.168 246.311 +G2O H52 H52 H H 0 200.273 216.859 245.280 +G2O H53 H53 H H 0 201.624 219.279 248.402 +G2O H54 H54 H H 0 202.505 220.005 247.301 +G2O H55 H55 H H 0 203.081 218.744 248.072 +G2O H56 H56 H H 0 195.437 213.060 248.524 +G2O H57 H57 H H 0 197.850 207.534 246.963 +G2O H58 H58 H H 0 202.903 210.348 244.721 +G2O H59 H59 H H 0 196.676 214.823 250.377 +G2O H60 H60 H H 0 197.268 216.277 250.134 +G2O H61 H61 H H 0 198.215 215.003 250.030 +G2O H62 H62 H H 0 193.291 210.088 248.157 +G2O H63 H63 H H 0 193.689 211.569 248.520 +G2O H64 H64 H H 0 193.901 210.414 249.581 +G2O H65 H65 H H 0 200.410 205.655 245.186 +G2O H66 H66 H H 0 199.135 205.887 246.078 +G2O H67 H67 H H 0 200.556 205.750 246.759 +G2O H68 H68 H H 0 204.089 213.774 243.458 +G2O H69 H69 H H 0 204.020 212.189 243.465 +G2O H70 H70 H H 0 204.718 212.958 244.665 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +G2O C1 C(CCH)(OC)(H)2 +G2O C2 C(CHHO)(CCC)(H) +G2O C3 C(CCHH)(CH3)(CCH) +G2O C4 C(CCC)(H)3 +G2O C5 C(CCC)(CCH)(H)2 +G2O C6 C(CCHH)(CCH)(H) +G2O NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +G2O ND N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +G2O C10 C(CCCH)(CCHH)(H)2 +G2O C11 C(CCHH)2(H)2 +G2O C12 C(CCCH)(CCHH)(H)2 +G2O C13 C(CCHH)2(CH3)(H) +G2O C14 C(CCCH)(H)3 +G2O C15 C(CCCH)(CCHH)(H)2 +G2O C16 C(CCHH)2(H)2 +G2O C17 C(CCCH)(CCHH)(H)2 +G2O C18 C(CCHH)(CH3)2(H) +G2O C19 C(CCCH)(H)3 +G2O C1A C[5](C[5]C[5,5a]C[5])(C[5]C[5]CH)(N[5]C[5]){1|C<4>,1|N<2>,2|H<1>,4|C<3>} +G2O C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){2|C<3>} +G2O C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +G2O C1D C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5a]H){2|C<3>} +G2O C20 C(CCCH)(H)3 +G2O C2A C[5](C[5]C[5]N[5])(C[5]C[5]CH)(CCHH)(H){1|C<4>,2|C<3>} +G2O C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +G2O C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +G2O C2D C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} +G2O C3A C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H){1|C<3>} +G2O C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +G2O C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +G2O C3D C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){1|H<1>,3|C<3>} +G2O C4A C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +G2O C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +G2O C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +G2O C4D C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a])(C[5]C[5]2){1|H<1>,1|N<2>,1|O<1>,2|C<3>,2|C<4>} +G2O C7 C(CCCH)(CCH)(H) +G2O C8 C(CCHH)(CH3)(CCH)(H) +G2O C9 C(CCCH)(H)3 +G2O CAA C(C[5]C[5]2H)(CCHH)(H)2 +G2O CAB C(C[5a]C[5a]2)(CHH)(H) +G2O CAC C(C[5a]C[5a]2)(CH3)(H)2 +G2O CAD C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(O){1|C<4>,1|N<2>,2|C<3>} +G2O CBA C(CC[5]HH)(COO)(H)2 +G2O CBB C(CC[5a]H)(H)2 +G2O CBC C(CC[5a]HH)(H)3 +G2O CBD C[5](C[5]C[5,5a]C[5])(C[5]C[5,5a]O)(COO)(H){1|C<3>,1|C<4>,2|N<2>} +G2O CED C(OC)(H)3 +G2O CGA C(CCHH)(OC)(O) +G2O CGD C(C[5]C[5]2H)(OC)(O) +G2O CHA C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]CH){1|H<1>,1|O<1>,2|C<4>,3|C<3>} +G2O CHB C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +G2O CHC C(C[5a]C[5a]N[5a])2(H) +G2O CHD C(C[5a]C[5a]N[5a])2(H) +G2O CMA C(C[5]C[5]2H)(H)3 +G2O CMB C(C[5a]C[5a]2)(H)3 +G2O CMC C(C[5a]C[5a]2)(H)3 +G2O CMD C(C[5a]C[5,5a]C[5a])(H)3 +G2O NA N[5](C[5]C[5]2)(C[5]C[5]C){1|C<3>,2|H<1>,3|C<4>} +G2O NC N[5a](C[5a]C[5a]C)2{2|C<4>} +G2O O1A O(CCO) +G2O O1D O(CC[5]O) +G2O O2A O(CCHH)(CCO) +G2O O2D O(CC[5]O)(CH3) +G2O OBD O(C[5]C[5,5a]C[5]) +G2O H1 H(CCHO) +G2O H2 H(CCHO) +G2O H3 H(CCC) +G2O H4 H(CCHH) +G2O H5 H(CCHH) +G2O H6 H(CCHH) +G2O H7 H(CCCH) +G2O H8 H(CCCH) +G2O H9 H(CCC) +G2O H11 H(CCCH) +G2O H12 H(CCCH) +G2O H13 H(CCCH) +G2O H14 H(CCCH) +G2O H15 H(CCCH) +G2O H16 H(CCCH) +G2O H17 H(CC3) +G2O H18 H(CCHH) +G2O H19 H(CCHH) +G2O H20 H(CCHH) +G2O H21 H(CCCH) +G2O H22 H(CCCH) +G2O H23 H(CCCH) +G2O H24 H(CCCH) +G2O H25 H(CCCH) +G2O H26 H(CCCH) +G2O H27 H(CC3) +G2O H28 H(CCHH) +G2O H29 H(CCHH) +G2O H30 H(CCHH) +G2O H31 H(CCHH) +G2O H32 H(CCHH) +G2O H33 H(CCHH) +G2O H71 H(C[5]C[5]2C) +G2O H72 H(C[5]C[5]2C) +G2O H34 H(CCC) +G2O H36 H(CC3) +G2O H37 H(CCHH) +G2O H38 H(CCHH) +G2O H39 H(CCHH) +G2O H40 H(CC[5]CH) +G2O H41 H(CC[5]CH) +G2O H42 H(CC[5a]C) +G2O H43 H(CC[5a]CH) +G2O H44 H(CC[5a]CH) +G2O H45 H(CCCH) +G2O H46 H(CCCH) +G2O H47 H(CCH) +G2O H48 H(CCH) +G2O H49 H(CCHH) +G2O H50 H(CCHH) +G2O H51 H(CCHH) +G2O H52 H(C[5]C[5]2C) +G2O H53 H(CHHO) +G2O H54 H(CHHO) +G2O H55 H(CHHO) +G2O H56 H(CC[5a]C[5]) +G2O H57 H(CC[5a]2) +G2O H58 H(CC[5a]2) +G2O H59 H(CC[5]HH) +G2O H60 H(CC[5]HH) +G2O H61 H(CC[5]HH) +G2O H62 H(CC[5a]HH) +G2O H63 H(CC[5a]HH) +G2O H64 H(CC[5a]HH) +G2O H65 H(CC[5a]HH) +G2O H66 H(CC[5a]HH) +G2O H67 H(CC[5a]HH) +G2O H68 H(CC[5a]HH) +G2O H69 H(CC[5a]HH) +G2O H70 H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +G2O NB MG SINGLE n 2.13 0.09 2.13 0.09 +G2O ND MG SINGLE n 2.13 0.09 2.13 0.09 +G2O NA MG SINGLE n 2.13 0.09 2.13 0.09 +G2O NC MG SINGLE n 2.13 0.09 2.13 0.09 +G2O C1 C2 SINGLE n 1.481 0.0200 1.481 0.0200 +G2O C1 O2A SINGLE n 1.447 0.0143 1.447 0.0143 +G2O C2 C3 DOUBLE n 1.331 0.0100 1.331 0.0100 +G2O C3 C4 SINGLE n 1.501 0.0100 1.501 0.0100 +G2O C3 C5 SINGLE n 1.517 0.0100 1.517 0.0100 +G2O C5 C6 SINGLE n 1.487 0.0200 1.487 0.0200 +G2O C6 C7 DOUBLE n 1.316 0.0101 1.316 0.0101 +G2O NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +G2O NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +G2O ND C1D SINGLE y 1.388 0.0200 1.388 0.0200 +G2O ND C4D SINGLE y 1.388 0.0200 1.388 0.0200 +G2O C10 C11 SINGLE n 1.522 0.0200 1.522 0.0200 +G2O C10 C8 SINGLE n 1.528 0.0145 1.528 0.0145 +G2O C11 C12 SINGLE n 1.531 0.0135 1.531 0.0135 +G2O C12 C13 SINGLE n 1.516 0.0200 1.516 0.0200 +G2O C13 C14 SINGLE n 1.524 0.0200 1.524 0.0200 +G2O C13 C15 SINGLE n 1.516 0.0200 1.516 0.0200 +G2O C15 C16 SINGLE n 1.531 0.0135 1.531 0.0135 +G2O C16 C17 SINGLE n 1.531 0.0135 1.531 0.0135 +G2O C17 C18 SINGLE n 1.508 0.0200 1.508 0.0200 +G2O C18 C19 SINGLE n 1.519 0.0200 1.519 0.0200 +G2O C18 C20 SINGLE n 1.519 0.0200 1.519 0.0200 +G2O C1A C2A SINGLE n 1.510 0.0135 1.510 0.0135 +G2O C1A CHA SINGLE n 1.381 0.0127 1.381 0.0127 +G2O C1A NA DOUBLE n 1.369 0.0152 1.369 0.0152 +G2O C1B C2B DOUBLE y 1.379 0.0175 1.379 0.0175 +G2O C1B CHB SINGLE n 1.435 0.0190 1.435 0.0190 +G2O C1C C2C SINGLE y 1.361 0.0165 1.361 0.0165 +G2O C1C CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +G2O C1C NC SINGLE y 1.350 0.0200 1.350 0.0200 +G2O C1D C2D SINGLE y 1.403 0.0200 1.403 0.0200 +G2O C1D CHD DOUBLE n 1.393 0.0200 1.393 0.0200 +G2O C2A C3A SINGLE n 1.558 0.0100 1.558 0.0100 +G2O C2A CAA SINGLE n 1.530 0.0133 1.530 0.0133 +G2O C2B C3B SINGLE y 1.401 0.0200 1.401 0.0200 +G2O C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +G2O C2C C3C DOUBLE y 1.361 0.0149 1.361 0.0149 +G2O C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +G2O C2D C3D DOUBLE y 1.421 0.0200 1.421 0.0200 +G2O C2D CMD SINGLE n 1.493 0.0100 1.493 0.0100 +G2O C3A C4A SINGLE n 1.522 0.0143 1.522 0.0143 +G2O C3A CMA SINGLE n 1.522 0.0172 1.522 0.0172 +G2O C3B C4B DOUBLE y 1.388 0.0111 1.388 0.0111 +G2O C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +G2O C3C C4C SINGLE y 1.374 0.0147 1.374 0.0147 +G2O C3C CAC SINGLE n 1.502 0.0103 1.502 0.0103 +G2O C3D C4D SINGLE y 1.395 0.0200 1.395 0.0200 +G2O C3D CAD SINGLE n 1.467 0.0164 1.467 0.0164 +G2O C4A CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +G2O C4A NA SINGLE n 1.349 0.0124 1.349 0.0124 +G2O C4B CHC SINGLE n 1.407 0.0200 1.407 0.0200 +G2O C4C CHD SINGLE n 1.393 0.0200 1.393 0.0200 +G2O C4C NC DOUBLE y 1.350 0.0200 1.350 0.0200 +G2O C4D CHA DOUBLE n 1.461 0.0200 1.461 0.0200 +G2O C7 C8 SINGLE n 1.505 0.0103 1.505 0.0103 +G2O C8 C9 SINGLE n 1.528 0.0118 1.528 0.0118 +G2O CAA CBA SINGLE n 1.526 0.0118 1.526 0.0118 +G2O CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +G2O CAC CBC SINGLE n 1.522 0.0170 1.522 0.0170 +G2O CAD CBD SINGLE n 1.579 0.0100 1.579 0.0100 +G2O CAD OBD DOUBLE n 1.223 0.0100 1.223 0.0100 +G2O CBA CGA SINGLE n 1.498 0.0167 1.498 0.0167 +G2O CBD CGD SINGLE n 1.518 0.0100 1.518 0.0100 +G2O CBD CHA SINGLE n 1.518 0.0100 1.518 0.0100 +G2O CED O2D SINGLE n 1.449 0.0100 1.449 0.0100 +G2O CGA O1A DOUBLE n 1.205 0.0181 1.205 0.0181 +G2O CGA O2A SINGLE n 1.343 0.0157 1.343 0.0157 +G2O CGD O1D DOUBLE n 1.200 0.0109 1.200 0.0109 +G2O CGD O2D SINGLE n 1.331 0.0167 1.331 0.0167 +G2O C1 H1 SINGLE n 1.092 0.0100 0.982 0.0200 +G2O C1 H2 SINGLE n 1.092 0.0100 0.982 0.0200 +G2O C2 H3 SINGLE n 1.085 0.0150 0.943 0.0155 +G2O C4 H4 SINGLE n 1.092 0.0100 0.969 0.0191 +G2O C4 H5 SINGLE n 1.092 0.0100 0.969 0.0191 +G2O C4 H6 SINGLE n 1.092 0.0100 0.969 0.0191 +G2O C5 H7 SINGLE n 1.092 0.0100 0.985 0.0200 +G2O C5 H8 SINGLE n 1.092 0.0100 0.985 0.0200 +G2O C6 H9 SINGLE n 1.085 0.0150 0.931 0.0133 +G2O C10 H11 SINGLE n 1.092 0.0100 0.981 0.0141 +G2O C10 H12 SINGLE n 1.092 0.0100 0.981 0.0141 +G2O C11 H13 SINGLE n 1.092 0.0100 0.982 0.0163 +G2O C11 H14 SINGLE n 1.092 0.0100 0.982 0.0163 +G2O C12 H15 SINGLE n 1.092 0.0100 0.982 0.0111 +G2O C12 H16 SINGLE n 1.092 0.0100 0.982 0.0111 +G2O C13 H17 SINGLE n 1.092 0.0100 0.994 0.0103 +G2O C14 H18 SINGLE n 1.092 0.0100 0.972 0.0156 +G2O C14 H19 SINGLE n 1.092 0.0100 0.972 0.0156 +G2O C14 H20 SINGLE n 1.092 0.0100 0.972 0.0156 +G2O C15 H21 SINGLE n 1.092 0.0100 0.982 0.0111 +G2O C15 H22 SINGLE n 1.092 0.0100 0.982 0.0111 +G2O C16 H23 SINGLE n 1.092 0.0100 0.982 0.0163 +G2O C16 H24 SINGLE n 1.092 0.0100 0.982 0.0163 +G2O C17 H25 SINGLE n 1.092 0.0100 0.982 0.0111 +G2O C17 H26 SINGLE n 1.092 0.0100 0.982 0.0111 +G2O C18 H27 SINGLE n 1.092 0.0100 0.992 0.0164 +G2O C19 H28 SINGLE n 1.092 0.0100 0.972 0.0156 +G2O C19 H29 SINGLE n 1.092 0.0100 0.972 0.0156 +G2O C19 H30 SINGLE n 1.092 0.0100 0.972 0.0156 +G2O C20 H31 SINGLE n 1.092 0.0100 0.972 0.0156 +G2O C20 H32 SINGLE n 1.092 0.0100 0.972 0.0156 +G2O C20 H33 SINGLE n 1.092 0.0100 0.972 0.0156 +G2O C2A H71 SINGLE n 1.092 0.0100 0.992 0.0161 +G2O C3A H72 SINGLE n 1.092 0.0100 0.994 0.0103 +G2O C7 H34 SINGLE n 1.085 0.0150 0.943 0.0200 +G2O C8 H36 SINGLE n 1.092 0.0100 0.991 0.0144 +G2O C9 H37 SINGLE n 1.092 0.0100 0.972 0.0148 +G2O C9 H38 SINGLE n 1.092 0.0100 0.972 0.0148 +G2O C9 H39 SINGLE n 1.092 0.0100 0.972 0.0148 +G2O CAA H40 SINGLE n 1.092 0.0100 0.985 0.0191 +G2O CAA H41 SINGLE n 1.092 0.0100 0.985 0.0191 +G2O CAB H42 SINGLE n 1.085 0.0150 0.945 0.0100 +G2O CAC H43 SINGLE n 1.092 0.0100 0.985 0.0107 +G2O CAC H44 SINGLE n 1.092 0.0100 0.985 0.0107 +G2O CBA H45 SINGLE n 1.092 0.0100 0.981 0.0172 +G2O CBA H46 SINGLE n 1.092 0.0100 0.981 0.0172 +G2O CBB H47 SINGLE n 1.085 0.0150 0.943 0.0100 +G2O CBB H48 SINGLE n 1.085 0.0150 0.943 0.0100 +G2O CBC H49 SINGLE n 1.092 0.0100 0.975 0.0134 +G2O CBC H50 SINGLE n 1.092 0.0100 0.975 0.0134 +G2O CBC H51 SINGLE n 1.092 0.0100 0.975 0.0134 +G2O CBD H52 SINGLE n 1.092 0.0100 0.995 0.0100 +G2O CED H53 SINGLE n 1.092 0.0100 0.971 0.0163 +G2O CED H54 SINGLE n 1.092 0.0100 0.971 0.0163 +G2O CED H55 SINGLE n 1.092 0.0100 0.971 0.0163 +G2O CHB H56 SINGLE n 1.085 0.0150 0.944 0.0100 +G2O CHC H57 SINGLE n 1.085 0.0150 0.948 0.0107 +G2O CHD H58 SINGLE n 1.085 0.0150 0.948 0.0107 +G2O CMA H59 SINGLE n 1.092 0.0100 0.975 0.0200 +G2O CMA H60 SINGLE n 1.092 0.0100 0.975 0.0200 +G2O CMA H61 SINGLE n 1.092 0.0100 0.975 0.0200 +G2O CMB H62 SINGLE n 1.092 0.0100 0.971 0.0135 +G2O CMB H63 SINGLE n 1.092 0.0100 0.971 0.0135 +G2O CMB H64 SINGLE n 1.092 0.0100 0.971 0.0135 +G2O CMC H65 SINGLE n 1.092 0.0100 0.971 0.0135 +G2O CMC H66 SINGLE n 1.092 0.0100 0.971 0.0135 +G2O CMC H67 SINGLE n 1.092 0.0100 0.971 0.0135 +G2O CMD H68 SINGLE n 1.092 0.0100 0.972 0.0113 +G2O CMD H69 SINGLE n 1.092 0.0100 0.972 0.0113 +G2O CMD H70 SINGLE n 1.092 0.0100 0.972 0.0113 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +G2O MG NB C1B 127.1020 5.0 +G2O MG NB C4B 127.1020 5.0 +G2O MG ND C1D 126.8340 5.0 +G2O MG ND C4D 126.8340 5.0 +G2O MG NA C1A 125.9545 5.0 +G2O MG NA C4A 125.9545 5.0 +G2O MG NC C1C 127.3755 5.0 +G2O MG NC C4C 127.3755 5.0 +G2O C2 C1 O2A 109.743 3.00 +G2O C2 C1 H1 109.744 1.70 +G2O C2 C1 H2 109.744 1.70 +G2O O2A C1 H1 109.337 1.50 +G2O O2A C1 H2 109.337 1.50 +G2O H1 C1 H2 108.530 1.50 +G2O C1 C2 C3 126.687 1.50 +G2O C1 C2 H3 116.859 3.00 +G2O C3 C2 H3 116.454 1.50 +G2O C2 C3 C4 122.372 3.00 +G2O C2 C3 C5 123.031 3.00 +G2O C4 C3 C5 114.597 3.00 +G2O C3 C4 H4 109.593 1.50 +G2O C3 C4 H5 109.593 1.50 +G2O C3 C4 H6 109.593 1.50 +G2O H4 C4 H5 109.310 2.16 +G2O H4 C4 H6 109.310 2.16 +G2O H5 C4 H6 109.310 2.16 +G2O C3 C5 C6 110.957 3.00 +G2O C3 C5 H7 109.170 1.50 +G2O C3 C5 H8 109.170 1.50 +G2O C6 C5 H7 109.694 1.50 +G2O C6 C5 H8 109.694 1.50 +G2O H7 C5 H8 107.403 1.50 +G2O C5 C6 C7 125.325 3.00 +G2O C5 C6 H9 115.946 3.00 +G2O C7 C6 H9 118.728 3.00 +G2O C1B NB C4B 105.796 3.00 +G2O C1D ND C4D 106.332 3.00 +G2O C11 C10 C8 115.058 3.00 +G2O C11 C10 H11 108.411 1.50 +G2O C11 C10 H12 108.411 1.50 +G2O C8 C10 H11 108.960 1.50 +G2O C8 C10 H12 108.960 1.50 +G2O H11 C10 H12 107.516 1.50 +G2O C10 C11 C12 114.412 3.00 +G2O C10 C11 H13 108.686 1.50 +G2O C10 C11 H14 108.686 1.50 +G2O C12 C11 H13 108.686 1.50 +G2O C12 C11 H14 108.686 1.50 +G2O H13 C11 H14 107.566 1.82 +G2O C11 C12 C13 113.555 1.50 +G2O C11 C12 H15 108.411 1.50 +G2O C11 C12 H16 108.411 1.50 +G2O C13 C12 H15 108.535 1.50 +G2O C13 C12 H16 108.535 1.50 +G2O H15 C12 H16 107.516 1.50 +G2O C12 C13 C14 111.582 1.50 +G2O C12 C13 C15 112.181 3.00 +G2O C12 C13 H17 106.964 2.50 +G2O C14 C13 C15 111.582 1.50 +G2O C14 C13 H17 108.047 1.59 +G2O C15 C13 H17 106.964 2.50 +G2O C13 C14 H18 109.709 1.50 +G2O C13 C14 H19 109.709 1.50 +G2O C13 C14 H20 109.709 1.50 +G2O H18 C14 H19 109.390 1.50 +G2O H18 C14 H20 109.390 1.50 +G2O H19 C14 H20 109.390 1.50 +G2O C13 C15 C16 113.555 1.50 +G2O C13 C15 H21 108.535 1.50 +G2O C13 C15 H22 108.535 1.50 +G2O C16 C15 H21 108.411 1.50 +G2O C16 C15 H22 108.411 1.50 +G2O H21 C15 H22 107.516 1.50 +G2O C15 C16 C17 114.412 3.00 +G2O C15 C16 H23 108.686 1.50 +G2O C15 C16 H24 108.686 1.50 +G2O C17 C16 H23 108.686 1.50 +G2O C17 C16 H24 108.686 1.50 +G2O H23 C16 H24 107.566 1.82 +G2O C16 C17 C18 115.401 1.50 +G2O C16 C17 H25 108.411 1.50 +G2O C16 C17 H26 108.411 1.50 +G2O C18 C17 H25 108.450 1.50 +G2O C18 C17 H26 108.450 1.50 +G2O H25 C17 H26 107.516 1.50 +G2O C17 C18 C19 111.499 3.00 +G2O C17 C18 C20 111.499 3.00 +G2O C17 C18 H27 107.743 1.50 +G2O C19 C18 C20 110.647 1.82 +G2O C19 C18 H27 107.962 1.81 +G2O C20 C18 H27 107.962 1.81 +G2O C18 C19 H28 109.527 1.50 +G2O C18 C19 H29 109.527 1.50 +G2O C18 C19 H30 109.527 1.50 +G2O H28 C19 H29 109.390 1.50 +G2O H28 C19 H30 109.390 1.50 +G2O H29 C19 H30 109.390 1.50 +G2O C2A C1A CHA 125.976 1.50 +G2O C2A C1A NA 113.172 1.50 +G2O CHA C1A NA 120.852 1.50 +G2O NB C1B C2B 109.291 1.50 +G2O NB C1B CHB 122.477 3.00 +G2O C2B C1B CHB 128.232 3.00 +G2O C2C C1C CHC 128.506 3.00 +G2O C2C C1C NC 108.743 1.50 +G2O CHC C1C NC 122.751 3.00 +G2O ND C1D C2D 109.090 1.50 +G2O ND C1D CHD 122.578 3.00 +G2O C2D C1D CHD 128.332 3.00 +G2O C18 C20 H31 109.527 1.50 +G2O C18 C20 H32 109.527 1.50 +G2O C18 C20 H33 109.527 1.50 +G2O H31 C20 H32 109.390 1.50 +G2O H31 C20 H33 109.390 1.50 +G2O H32 C20 H33 109.390 1.50 +G2O C1A C2A C3A 101.706 1.50 +G2O C1A C2A CAA 112.476 3.00 +G2O C1A C2A H71 110.823 3.00 +G2O C3A C2A CAA 112.326 3.00 +G2O C3A C2A H71 110.493 3.00 +G2O CAA C2A H71 108.352 2.14 +G2O C1B C2B C3B 108.186 3.00 +G2O C1B C2B CMB 126.778 1.50 +G2O C3B C2B CMB 125.036 3.00 +G2O C1C C2C C3C 108.632 3.00 +G2O C1C C2C CMC 126.624 1.50 +G2O C3C C2C CMC 124.744 3.00 +G2O C1D C2D C3D 107.688 3.00 +G2O C1D C2D CMD 126.278 3.00 +G2O C3D C2D CMD 126.034 2.54 +G2O C2A C3A C4A 101.953 1.50 +G2O C2A C3A CMA 112.414 1.50 +G2O C2A C3A H72 110.907 3.00 +G2O C4A C3A CMA 112.951 1.50 +G2O C4A C3A H72 110.632 3.00 +G2O CMA C3A H72 106.927 3.00 +G2O C2B C3B C4B 107.432 3.00 +G2O C2B C3B CAB 125.770 3.00 +G2O C4B C3B CAB 126.798 3.00 +G2O C2C C3C C4C 108.632 3.00 +G2O C2C C3C CAC 125.891 1.50 +G2O C4C C3C CAC 125.476 3.00 +G2O C2D C3D C4D 108.166 3.00 +G2O C2D C3D CAD 143.238 2.44 +G2O C4D C3D CAD 108.596 3.00 +G2O C3A C4A CHB 122.183 2.05 +G2O C3A C4A NA 113.574 1.50 +G2O CHB C4A NA 124.242 1.50 +G2O NB C4B C3B 109.294 2.29 +G2O NB C4B CHC 121.757 3.00 +G2O C3B C4B CHC 128.949 3.00 +G2O C3C C4C CHD 128.506 3.00 +G2O C3C C4C NC 108.743 1.50 +G2O CHD C4C NC 122.751 3.00 +G2O ND C4D C3D 108.723 3.00 +G2O ND C4D CHA 138.344 3.00 +G2O C3D C4D CHA 112.932 3.00 +G2O C6 C7 C8 126.043 3.00 +G2O C6 C7 H34 117.670 3.00 +G2O C8 C7 H34 116.287 1.71 +G2O C10 C8 C7 110.556 3.00 +G2O C10 C8 C9 111.557 2.86 +G2O C10 C8 H36 107.702 3.00 +G2O C7 C8 C9 111.538 2.70 +G2O C7 C8 H36 108.067 1.50 +G2O C9 C8 H36 108.350 1.50 +G2O C8 C9 H37 109.562 1.50 +G2O C8 C9 H38 109.562 1.50 +G2O C8 C9 H39 109.562 1.50 +G2O H37 C9 H38 109.390 1.50 +G2O H37 C9 H39 109.390 1.50 +G2O H38 C9 H39 109.390 1.50 +G2O C2A CAA CBA 114.776 1.50 +G2O C2A CAA H40 108.647 1.50 +G2O C2A CAA H41 108.647 1.50 +G2O CBA CAA H40 108.901 1.50 +G2O CBA CAA H41 108.901 1.50 +G2O H40 CAA H41 107.711 1.50 +G2O C3B CAB CBB 127.109 3.00 +G2O C3B CAB H42 116.019 1.61 +G2O CBB CAB H42 116.872 2.59 +G2O C3C CAC CBC 112.705 1.50 +G2O C3C CAC H43 109.068 1.50 +G2O C3C CAC H44 109.068 1.50 +G2O CBC CAC H43 108.996 1.50 +G2O CBC CAC H44 108.996 1.50 +G2O H43 CAC H44 107.849 1.50 +G2O C3D CAD CBD 106.575 1.50 +G2O C3D CAD OBD 130.496 1.50 +G2O CBD CAD OBD 122.928 1.50 +G2O CAA CBA CGA 112.753 3.00 +G2O CAA CBA H45 108.907 1.50 +G2O CAA CBA H46 108.907 1.50 +G2O CGA CBA H45 108.908 1.50 +G2O CGA CBA H46 108.908 1.50 +G2O H45 CBA H46 107.539 1.50 +G2O CAB CBB H47 119.970 1.50 +G2O CAB CBB H48 119.970 1.50 +G2O H47 CBB H48 120.061 1.50 +G2O CAC CBC H49 109.532 1.50 +G2O CAC CBC H50 109.532 1.50 +G2O CAC CBC H51 109.532 1.50 +G2O H49 CBC H50 109.323 2.47 +G2O H49 CBC H51 109.323 2.47 +G2O H50 CBC H51 109.323 2.47 +G2O CAD CBD CGD 108.936 3.00 +G2O CAD CBD CHA 104.366 1.50 +G2O CAD CBD H52 112.478 3.00 +G2O CGD CBD CHA 112.379 1.50 +G2O CGD CBD H52 108.997 2.84 +G2O CHA CBD H52 109.659 1.50 +G2O O2D CED H53 109.385 1.50 +G2O O2D CED H54 109.385 1.50 +G2O O2D CED H55 109.385 1.50 +G2O H53 CED H54 109.526 2.98 +G2O H53 CED H55 109.526 2.98 +G2O H54 CED H55 109.526 2.98 +G2O CBA CGA O1A 125.336 1.50 +G2O CBA CGA O2A 111.652 1.50 +G2O O1A CGA O2A 123.012 1.56 +G2O CBD CGD O1D 124.250 1.50 +G2O CBD CGD O2D 112.094 1.50 +G2O O1D CGD O2D 123.655 1.75 +G2O C1A CHA C4D 128.223 3.00 +G2O C1A CHA CBD 126.054 1.50 +G2O C4D CHA CBD 105.724 1.50 +G2O C1B CHB C4A 126.280 3.00 +G2O C1B CHB H56 116.999 3.00 +G2O C4A CHB H56 116.721 1.50 +G2O C1C CHC C4B 124.237 3.00 +G2O C1C CHC H57 117.882 3.00 +G2O C4B CHC H57 117.882 3.00 +G2O C1D CHD C4C 124.237 3.00 +G2O C1D CHD H58 117.882 3.00 +G2O C4C CHD H58 117.882 3.00 +G2O C3A CMA H59 109.886 1.50 +G2O C3A CMA H60 109.886 1.50 +G2O C3A CMA H61 109.886 1.50 +G2O H59 CMA H60 109.374 2.18 +G2O H59 CMA H61 109.374 2.18 +G2O H60 CMA H61 109.374 2.18 +G2O C2B CMB H62 109.572 1.50 +G2O C2B CMB H63 109.572 1.50 +G2O C2B CMB H64 109.572 1.50 +G2O H62 CMB H63 109.322 1.87 +G2O H62 CMB H64 109.322 1.87 +G2O H63 CMB H64 109.322 1.87 +G2O C2C CMC H65 109.572 1.50 +G2O C2C CMC H66 109.572 1.50 +G2O C2C CMC H67 109.572 1.50 +G2O H65 CMC H66 109.322 1.87 +G2O H65 CMC H67 109.322 1.87 +G2O H66 CMC H67 109.322 1.87 +G2O C2D CMD H68 109.553 1.50 +G2O C2D CMD H69 109.553 1.50 +G2O C2D CMD H70 109.553 1.50 +G2O H68 CMD H69 109.464 1.50 +G2O H68 CMD H70 109.464 1.50 +G2O H69 CMD H70 109.464 1.50 +G2O C1A NA C4A 108.091 1.50 +G2O C1C NC C4C 105.249 3.00 +G2O C1 O2A CGA 116.186 3.00 +G2O CED O2D CGD 116.110 1.50 +G2O NB MG ND 180.0 5.0 +G2O NB MG NA 90.0 5.0 +G2O NB MG NC 90.0 5.0 +G2O ND MG NA 90.0 5.0 +G2O ND MG NC 90.0 5.0 +G2O NA MG NC 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +G2O sp2_sp3_1 C3 C2 C1 O2A 120.000 20.0 6 +G2O sp2_sp3_2 C2 C1 O2A CGA 180.000 20.0 3 +G2O sp3_sp3_1 C11 C12 C13 C14 180.000 10.0 3 +G2O sp3_sp3_2 C12 C13 C14 H18 180.000 10.0 3 +G2O sp3_sp3_3 C12 C13 C15 C16 180.000 10.0 3 +G2O sp3_sp3_4 C13 C15 C16 C17 180.000 10.0 3 +G2O sp3_sp3_5 C15 C16 C17 C18 180.000 10.0 3 +G2O sp3_sp3_6 C16 C17 C18 C19 -60.000 10.0 3 +G2O sp3_sp3_7 C17 C18 C19 H28 180.000 10.0 3 +G2O sp3_sp3_8 C17 C18 C20 H31 60.000 10.0 3 +G2O sp2_sp3_3 CHA C1A C2A CAA -60.000 20.0 6 +G2O sp2_sp2_1 C2A C1A CHA C4D 0.000 5.0 2 +G2O sp2_sp2_2 C2A C1A NA C4A 0.000 5.0 1 +G2O const_0 CHB C1B C2B CMB 0.000 0.0 1 +G2O sp2_sp2_3 NB C1B CHB C4A 0.000 5.0 2 +G2O sp2_sp2_4 C1 C2 C3 C4 0.000 5.0 2 +G2O const_1 CHC C1C C2C CMC 0.000 0.0 1 +G2O sp2_sp2_5 C2C C1C CHC C4B 180.000 5.0 2 +G2O const_2 CHC C1C NC C4C 180.000 0.0 1 +G2O const_3 CHD C1D C2D CMD 0.000 0.0 1 +G2O sp2_sp2_6 ND C1D CHD C4C 0.000 5.0 2 +G2O sp3_sp3_9 CAA C2A C3A CMA -60.000 10.0 3 +G2O sp3_sp3_10 C1A C2A CAA CBA 180.000 10.0 3 +G2O const_4 CMB C2B C3B CAB 0.000 0.0 1 +G2O sp2_sp3_4 C1B C2B CMB H62 150.000 20.0 6 +G2O const_5 CMC C2C C3C CAC 0.000 0.0 1 +G2O sp2_sp3_5 C1C C2C CMC H65 150.000 20.0 6 +G2O const_6 CMD C2D C3D C4D 180.000 0.0 1 +G2O sp2_sp3_6 C1D C2D CMD H68 150.000 20.0 6 +G2O sp2_sp3_7 CHB C4A C3A CMA -60.000 20.0 6 +G2O sp3_sp3_11 C2A C3A CMA H59 180.000 10.0 3 +G2O const_7 CAB C3B C4B CHC 0.000 0.0 1 +G2O sp2_sp2_7 C2B C3B CAB CBB 180.000 5.0 2 +G2O const_8 CAC C3C C4C CHD 0.000 0.0 1 +G2O sp2_sp3_8 C2C C3C CAC CBC -90.000 20.0 6 +G2O sp2_sp3_9 C2 C3 C4 H4 0.000 20.0 6 +G2O sp2_sp3_10 C2 C3 C5 C6 120.000 20.0 6 +G2O const_9 C2D C3D C4D ND 0.000 0.0 1 +G2O sp2_sp2_8 C2D C3D CAD OBD 0.000 5.0 1 +G2O sp2_sp2_9 C3A C4A CHB C1B 180.000 5.0 2 +G2O sp2_sp2_10 CHB C4A NA C1A 180.000 5.0 1 +G2O sp2_sp2_11 NB C4B CHC C1C 0.000 5.0 2 +G2O sp2_sp2_12 C3C C4C CHD C1D 180.000 5.0 2 +G2O const_10 CHD C4C NC C1C 180.000 0.0 1 +G2O sp2_sp2_13 ND C4D CHA C1A 0.000 5.0 1 +G2O sp2_sp3_11 C6 C7 C8 C10 0.000 20.0 6 +G2O sp3_sp3_12 C10 C8 C9 H37 180.000 10.0 3 +G2O sp3_sp3_13 C2A CAA CBA CGA 180.000 10.0 3 +G2O sp2_sp2_14 C3B CAB CBB H47 180.000 5.0 2 +G2O sp3_sp3_14 C3C CAC CBC H49 180.000 10.0 3 +G2O sp2_sp3_12 OBD CAD CBD CGD -60.000 20.0 6 +G2O sp2_sp3_13 O1A CGA CBA CAA 120.000 20.0 6 +G2O sp2_sp3_14 O1D CGD CBD CAD 0.000 20.0 6 +G2O sp2_sp3_15 C1A CHA CBD CGD -60.000 20.0 6 +G2O sp2_sp3_16 H53 CED O2D CGD -60.000 20.0 3 +G2O sp2_sp2_15 CBA CGA O2A C1 180.000 5.0 2 +G2O sp2_sp2_16 O1D CGD O2D CED 0.000 5.0 2 +G2O sp2_sp3_17 C7 C6 C5 C3 120.000 20.0 6 +G2O sp2_sp2_17 C5 C6 C7 C8 180.000 5.0 2 +G2O const_11 CHB C1B NB C4B 180.000 0.0 1 +G2O const_12 CHC C4B NB C1B 180.000 0.0 1 +G2O const_13 CHD C1D ND C4D 180.000 0.0 1 +G2O const_14 C3D C4D ND C1D 0.000 0.0 1 +G2O sp3_sp3_15 C11 C10 C8 C7 180.000 10.0 3 +G2O sp3_sp3_16 C8 C10 C11 C12 180.000 10.0 3 +G2O sp3_sp3_17 C10 C11 C12 C13 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +G2O chir_1 C13 C12 C15 C14 negative +G2O chir_2 C18 C17 C19 C20 both +G2O chir_3 C2A C1A C3A CAA positive +G2O chir_4 C3A C4A C2A CMA positive +G2O chir_5 C8 C7 C10 C9 negative +G2O chir_6 CBD CGD CAD CHA negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +G2O plan-19 MG 0.060 +G2O plan-19 NB 0.060 +G2O plan-19 C1B 0.060 +G2O plan-19 C4B 0.060 +G2O plan-20 MG 0.060 +G2O plan-20 ND 0.060 +G2O plan-20 C1D 0.060 +G2O plan-20 C4D 0.060 +G2O plan-21 MG 0.060 +G2O plan-21 NA 0.060 +G2O plan-21 C1A 0.060 +G2O plan-21 C4A 0.060 +G2O plan-22 MG 0.060 +G2O plan-22 NC 0.060 +G2O plan-22 C1C 0.060 +G2O plan-22 C4C 0.060 +G2O plan-1 C1B 0.020 +G2O plan-1 C2B 0.020 +G2O plan-1 C3B 0.020 +G2O plan-1 C4B 0.020 +G2O plan-1 CAB 0.020 +G2O plan-1 CHB 0.020 +G2O plan-1 CHC 0.020 +G2O plan-1 CMB 0.020 +G2O plan-1 NB 0.020 +G2O plan-2 C1C 0.020 +G2O plan-2 C2C 0.020 +G2O plan-2 C3C 0.020 +G2O plan-2 C4C 0.020 +G2O plan-2 CAC 0.020 +G2O plan-2 CHC 0.020 +G2O plan-2 CHD 0.020 +G2O plan-2 CMC 0.020 +G2O plan-2 NC 0.020 +G2O plan-3 C1D 0.020 +G2O plan-3 C2D 0.020 +G2O plan-3 C3D 0.020 +G2O plan-3 C4D 0.020 +G2O plan-3 CAD 0.020 +G2O plan-3 CHA 0.020 +G2O plan-3 CHD 0.020 +G2O plan-3 CMD 0.020 +G2O plan-3 ND 0.020 +G2O plan-4 C1 0.020 +G2O plan-4 C2 0.020 +G2O plan-4 C3 0.020 +G2O plan-4 H3 0.020 +G2O plan-5 C2 0.020 +G2O plan-5 C3 0.020 +G2O plan-5 C4 0.020 +G2O plan-5 C5 0.020 +G2O plan-6 C5 0.020 +G2O plan-6 C6 0.020 +G2O plan-6 C7 0.020 +G2O plan-6 H9 0.020 +G2O plan-7 C1A 0.020 +G2O plan-7 C2A 0.020 +G2O plan-7 CHA 0.020 +G2O plan-7 NA 0.020 +G2O plan-8 C3A 0.020 +G2O plan-8 C4A 0.020 +G2O plan-8 CHB 0.020 +G2O plan-8 NA 0.020 +G2O plan-9 C6 0.020 +G2O plan-9 C7 0.020 +G2O plan-9 C8 0.020 +G2O plan-9 H34 0.020 +G2O plan-10 C3B 0.020 +G2O plan-10 CAB 0.020 +G2O plan-10 CBB 0.020 +G2O plan-10 H42 0.020 +G2O plan-11 C3D 0.020 +G2O plan-11 CAD 0.020 +G2O plan-11 CBD 0.020 +G2O plan-11 OBD 0.020 +G2O plan-12 CAB 0.020 +G2O plan-12 CBB 0.020 +G2O plan-12 H47 0.020 +G2O plan-12 H48 0.020 +G2O plan-13 CBA 0.020 +G2O plan-13 CGA 0.020 +G2O plan-13 O1A 0.020 +G2O plan-13 O2A 0.020 +G2O plan-14 CBD 0.020 +G2O plan-14 CGD 0.020 +G2O plan-14 O1D 0.020 +G2O plan-14 O2D 0.020 +G2O plan-15 C1A 0.020 +G2O plan-15 C4D 0.020 +G2O plan-15 CBD 0.020 +G2O plan-15 CHA 0.020 +G2O plan-16 C1B 0.020 +G2O plan-16 C4A 0.020 +G2O plan-16 CHB 0.020 +G2O plan-16 H56 0.020 +G2O plan-17 C1C 0.020 +G2O plan-17 C4B 0.020 +G2O plan-17 CHC 0.020 +G2O plan-17 H57 0.020 +G2O plan-18 C1D 0.020 +G2O plan-18 C4C 0.020 +G2O plan-18 CHD 0.020 +G2O plan-18 H58 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +G2O ring-1 C1A NO +G2O ring-1 C2A NO +G2O ring-1 C3A NO +G2O ring-1 C4A NO +G2O ring-1 NA NO +G2O ring-2 NB YES +G2O ring-2 C1B YES +G2O ring-2 C2B YES +G2O ring-2 C3B YES +G2O ring-2 C4B YES +G2O ring-3 C1C YES +G2O ring-3 C2C YES +G2O ring-3 C3C YES +G2O ring-3 C4C YES +G2O ring-3 NC YES +G2O ring-4 ND YES +G2O ring-4 C1D YES +G2O ring-4 C2D YES +G2O ring-4 C3D YES +G2O ring-4 C4D YES +G2O ring-5 C3D NO +G2O ring-5 C4D NO +G2O ring-5 CAD NO +G2O ring-5 CBD NO +G2O ring-5 CHA NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +G2O acedrg 311 'dictionary generator' +G2O 'acedrg_database' 12 'data source' +G2O rdkit 2019.09.1 'Chemoinformatics tool' +G2O servalcat 0.4.93 'optimization tool' +G2O metalCoord 0.1.63 'metal coordination analysis' diff --git a/g/G9R.cif b/g/G9R.cif new file mode 100644 index 000000000..136aa24aa --- /dev/null +++ b/g/G9R.cif @@ -0,0 +1,960 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +G9R G9R "CHLOROPHYLL D ISOMER" NON-POLYMER 134 64 . + +data_comp_G9R +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +G9R MG MG MG MG 2.00 139.853 219.626 166.389 +G9R CHA CHA C CR5 0 137.573 217.199 167.384 +G9R CHB CHB C C1 0 140.107 220.596 169.653 +G9R CHC CHC C C1 0 142.329 221.726 165.440 +G9R CHD CHD C C1 0 139.288 218.800 163.038 +G9R NA NA N NRD5 1 138.975 218.964 168.230 +G9R C1A C1A C CR5 0 138.097 217.917 168.454 +G9R C2A C2A C CH1 0 137.829 217.700 169.933 +G9R C3A C3A C CH1 0 138.182 219.118 170.483 +G9R C4A C4A C CR5 0 139.157 219.594 169.411 +G9R CMA CMA C CH3 0 136.969 220.040 170.654 +G9R CAA CAA C CH2 0 138.674 216.559 170.540 +G9R CBA CBA C CH2 0 138.033 215.796 171.704 +G9R CGA CGA C C 0 139.021 215.020 172.527 +G9R O1A O1A O O 0 139.344 215.302 173.660 +G9R O2A O2A O O 0 139.499 213.951 171.847 +G9R NB NB N NRD5 -1 141.047 220.985 167.410 +G9R C1B C1B C CR5 0 141.047 221.225 168.747 +G9R C2B C2B C CR5 0 142.076 222.108 169.057 +G9R C3B C3B C CR5 0 142.733 222.448 167.835 +G9R C4B C4B C CR5 0 142.069 221.734 166.838 +G9R CMB CMB C CH3 0 142.438 222.633 170.420 +G9R CAB CAB C C1 0 143.861 223.361 167.741 +G9R NC NC N NRD5 1 140.687 220.174 164.521 +G9R C1C C1C C CR5 0 141.697 221.071 164.358 +G9R C2C C2C C CR5 0 141.947 221.218 163.010 +G9R C3C C3C C CR5 0 141.089 220.395 162.333 +G9R C4C C4C C CR5 0 140.308 219.752 163.274 +G9R CMC CMC C CH3 0 142.968 222.117 162.358 +G9R CAC CAC C CH2 0 140.998 220.225 160.837 +G9R CBC CBC C CH3 0 139.966 221.148 160.201 +G9R ND ND N NRD5 -1 138.724 218.290 165.333 +G9R C1D C1D C CR5 0 138.538 218.092 163.980 +G9R C2D C2D C CR5 0 137.525 217.118 163.796 +G9R C3D C3D C CR55 0 137.114 216.722 165.096 +G9R C4D C4D C CR55 0 137.873 217.449 165.995 +G9R CMD CMD C CH3 0 136.973 216.569 162.522 +G9R CAD CAD C CR5 0 136.200 215.864 165.859 +G9R OBD OBD O O 0 135.315 215.110 165.480 +G9R CBD CBD C CH1 0 136.581 216.045 167.381 +G9R CGD CGD C C 0 137.188 214.730 167.838 +G9R O1D O1D O O 0 138.240 214.309 167.433 +G9R O2D O2D O O 0 136.402 214.108 168.735 +G9R CED CED C CH3 0 136.837 212.827 169.262 +G9R C1 C1 C CH2 0 140.545 213.081 172.353 +G9R C2 C2 C C1 0 141.167 212.332 171.212 +G9R C3 C3 C C 0 140.926 211.091 170.759 +G9R C4 C4 C CH3 0 139.855 210.129 171.232 +G9R C5 C5 C CH2 0 141.827 210.534 169.669 +G9R C6 C6 C CH2 0 141.292 210.661 168.229 +G9R C7 C7 C CH2 0 142.195 211.328 167.162 +G9R C8 C8 C CH1 0 143.393 210.475 166.636 +G9R C9 C9 C CH3 0 144.523 211.376 166.085 +G9R C10 C10 C CH2 0 143.021 209.340 165.625 +G9R C11 C11 C CH2 0 143.749 207.992 165.828 +G9R C12 C12 C CH2 0 142.934 206.881 166.514 +G9R C13 C13 C CH1 0 143.695 205.531 166.728 +G9R C14 C14 C CH3 0 142.845 204.305 166.295 +G9R C15 C15 C CH2 0 144.387 205.337 168.117 +G9R C16 C16 C CH2 0 143.467 205.128 169.343 +G9R C17 C17 C CH2 0 144.119 205.343 170.720 +G9R C18 C18 C CH1 0 143.175 205.260 171.944 +G9R C19 C19 C CH3 0 142.547 206.623 172.312 +G9R C20 C20 C CH3 0 143.846 204.613 173.172 +G9R OBB OBB O O 0 144.454 223.670 166.728 +G9R H1 H1 H H 0 140.135 220.926 170.536 +G9R H2 H2 H H 0 143.077 222.249 165.200 +G9R H3 H3 H H 0 139.069 218.618 162.135 +G9R H14 H14 H H 0 136.868 217.487 170.071 +G9R H70 H70 H H 0 138.631 219.086 171.370 +G9R H4 H4 H H 0 137.260 220.905 170.999 +G9R H5 H5 H H 0 136.336 219.644 171.282 +G9R H6 H6 H H 0 136.528 220.173 169.794 +G9R H7 H7 H H 0 139.536 216.931 170.848 +G9R H8 H8 H H 0 138.879 215.913 169.827 +G9R H9 H9 H H 0 137.363 215.176 171.346 +G9R H10 H10 H H 0 137.566 216.431 172.290 +G9R H11 H11 H H 0 143.403 222.693 170.506 +G9R H12 H12 H H 0 142.102 222.036 171.107 +G9R H13 H13 H H 0 142.049 223.514 170.543 +G9R H15 H15 H H 0 144.162 223.759 168.538 +G9R H16 H16 H H 0 143.474 221.615 161.699 +G9R H17 H17 H H 0 143.582 222.468 163.020 +G9R H18 H18 H H 0 142.515 222.855 161.919 +G9R H19 H19 H H 0 140.757 219.293 160.631 +G9R H20 H20 H H 0 141.876 220.396 160.426 +G9R H21 H21 H H 0 139.945 221.000 159.238 +G9R H22 H22 H H 0 140.205 222.076 160.381 +G9R H23 H23 H H 0 139.086 220.962 160.577 +G9R H24 H24 H H 0 136.649 215.665 162.670 +G9R H25 H25 H H 0 137.670 216.556 161.845 +G9R H26 H26 H H 0 136.238 217.129 162.218 +G9R H27 H27 H H 0 135.796 216.276 167.947 +G9R H28 H28 H H 0 136.934 212.193 168.532 +G9R H29 H29 H H 0 136.176 212.496 169.892 +G9R H30 H30 H H 0 137.689 212.936 169.714 +G9R H31 H31 H H 0 140.166 212.460 173.010 +G9R H32 H32 H H 0 141.232 213.623 172.799 +G9R H33 H33 H H 0 141.816 212.837 170.747 +G9R H34 H34 H H 0 139.281 210.554 171.884 +G9R H35 H35 H H 0 140.270 209.351 171.636 +G9R H36 H36 H H 0 139.313 209.845 170.479 +G9R H37 H37 H H 0 141.988 209.586 169.846 +G9R H38 H38 H H 0 142.696 210.980 169.717 +G9R H39 H39 H H 0 140.449 211.165 168.268 +G9R H40 H40 H H 0 141.062 209.756 167.924 +G9R H41 H41 H H 0 142.544 212.163 167.544 +G9R H42 H42 H H 0 141.631 211.574 166.397 +G9R H43 H43 H H 0 143.761 210.023 167.441 +G9R H44 H44 H H 0 145.281 210.827 165.818 +G9R H45 H45 H H 0 144.809 212.003 166.771 +G9R H46 H46 H H 0 144.200 211.871 165.312 +G9R H47 H47 H H 0 143.213 209.651 164.713 +G9R H48 H48 H H 0 142.053 209.179 165.672 +G9R H49 H49 H H 0 144.570 208.143 166.348 +G9R H50 H50 H H 0 144.031 207.664 164.946 +G9R H51 H51 H H 0 142.132 206.715 165.970 +G9R H52 H52 H H 0 142.627 207.218 167.384 +G9R H53 H53 H H 0 144.468 205.565 166.104 +G9R H54 H54 H H 0 143.346 203.485 166.447 +G9R H55 H55 H H 0 142.631 204.375 165.349 +G9R H56 H56 H H 0 142.020 204.276 166.807 +G9R H57 H57 H H 0 144.949 206.125 168.287 +G9R H58 H58 H H 0 144.988 204.563 168.055 +G9R H59 H59 H H 0 143.117 204.210 169.314 +G9R H60 H60 H H 0 142.696 205.733 169.269 +G9R H61 H61 H H 0 144.557 206.224 170.718 +G9R H62 H62 H H 0 144.829 204.671 170.821 +G9R H63 H63 H H 0 142.422 204.663 171.696 +G9R H64 H64 H H 0 141.930 206.512 173.056 +G9R H65 H65 H H 0 142.062 206.975 171.546 +G9R H66 H66 H H 0 143.247 207.250 172.564 +G9R H67 H67 H H 0 144.602 205.154 173.457 +G9R H68 H68 H H 0 144.158 203.722 172.939 +G9R H69 H69 H H 0 143.204 204.545 173.901 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +G9R CHA C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]CH){1|H<1>,1|O<1>,2|C<4>,3|C<3>} +G9R CHB C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +G9R CHC C(C[5a]C[5a]N[5a])2(H) +G9R CHD C(C[5a]C[5a]N[5a])2(H) +G9R NA N[5](C[5]C[5]2)(C[5]C[5]C){1|C<3>,2|H<1>,3|C<4>} +G9R C1A C[5](C[5]C[5,5a]C[5])(C[5]C[5]CH)(N[5]C[5]){1|C<4>,1|N<2>,2|H<1>,4|C<3>} +G9R C2A C[5](C[5]C[5]N[5])(C[5]C[5]CH)(CCHH)(H){1|C<4>,2|C<3>} +G9R C3A C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H){1|C<3>} +G9R C4A C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +G9R CMA C(C[5]C[5]2H)(H)3 +G9R CAA C(C[5]C[5]2H)(CCHH)(H)2 +G9R CBA C(CC[5]HH)(COO)(H)2 +G9R CGA C(CCHH)(OC)(O) +G9R O1A O(CCO) +G9R O2A O(CCHH)(CCO) +G9R NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +G9R C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){2|C<3>} +G9R C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +G9R C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CHO){1|C<3>} +G9R C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +G9R CMB C(C[5a]C[5a]2)(H)3 +G9R CAB C(C[5a]C[5a]2)(H)(O) +G9R NC N[5a](C[5a]C[5a]C)2{2|C<4>} +G9R C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +G9R C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +G9R C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +G9R C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +G9R CMC C(C[5a]C[5a]2)(H)3 +G9R CAC C(C[5a]C[5a]2)(CH3)(H)2 +G9R CBC C(CC[5a]HH)(H)3 +G9R ND N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +G9R C1D C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5a]H){2|C<3>} +G9R C2D C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} +G9R C3D C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){1|H<1>,3|C<3>} +G9R C4D C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a])(C[5]C[5]2){1|H<1>,1|N<2>,1|O<1>,2|C<3>,2|C<4>} +G9R CMD C(C[5a]C[5,5a]C[5a])(H)3 +G9R CAD C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(O){1|C<4>,1|N<2>,2|C<3>} +G9R OBD O(C[5]C[5,5a]C[5]) +G9R CBD C[5](C[5]C[5,5a]C[5])(C[5]C[5,5a]O)(COO)(H){1|C<3>,1|C<4>,2|N<2>} +G9R CGD C(C[5]C[5]2H)(OC)(O) +G9R O1D O(CC[5]O) +G9R O2D O(CC[5]O)(CH3) +G9R CED C(OC)(H)3 +G9R C1 C(CCH)(OC)(H)2 +G9R C2 C(CHHO)(CCC)(H) +G9R C3 C(CCHH)(CH3)(CCH) +G9R C4 C(CCC)(H)3 +G9R C5 C(CCHH)(CCC)(H)2 +G9R C6 C(CCHH)2(H)2 +G9R C7 C(CCCH)(CCHH)(H)2 +G9R C8 C(CCHH)2(CH3)(H) +G9R C9 C(CCCH)(H)3 +G9R C10 C(CCCH)(CCHH)(H)2 +G9R C11 C(CCHH)2(H)2 +G9R C12 C(CCCH)(CCHH)(H)2 +G9R C13 C(CCHH)2(CH3)(H) +G9R C14 C(CCCH)(H)3 +G9R C15 C(CCCH)(CCHH)(H)2 +G9R C16 C(CCHH)2(H)2 +G9R C17 C(CCCH)(CCHH)(H)2 +G9R C18 C(CCHH)(CH3)2(H) +G9R C19 C(CCCH)(H)3 +G9R C20 C(CCCH)(H)3 +G9R OBB O(CC[5a]H) +G9R H1 H(CC[5a]C[5]) +G9R H2 H(CC[5a]2) +G9R H3 H(CC[5a]2) +G9R H14 H(C[5]C[5]2C) +G9R H70 H(C[5]C[5]2C) +G9R H4 H(CC[5]HH) +G9R H5 H(CC[5]HH) +G9R H6 H(CC[5]HH) +G9R H7 H(CC[5]CH) +G9R H8 H(CC[5]CH) +G9R H9 H(CCCH) +G9R H10 H(CCCH) +G9R H11 H(CC[5a]HH) +G9R H12 H(CC[5a]HH) +G9R H13 H(CC[5a]HH) +G9R H15 H(CC[5a]O) +G9R H16 H(CC[5a]HH) +G9R H17 H(CC[5a]HH) +G9R H18 H(CC[5a]HH) +G9R H19 H(CC[5a]CH) +G9R H20 H(CC[5a]CH) +G9R H21 H(CCHH) +G9R H22 H(CCHH) +G9R H23 H(CCHH) +G9R H24 H(CC[5a]HH) +G9R H25 H(CC[5a]HH) +G9R H26 H(CC[5a]HH) +G9R H27 H(C[5]C[5]2C) +G9R H28 H(CHHO) +G9R H29 H(CHHO) +G9R H30 H(CHHO) +G9R H31 H(CCHO) +G9R H32 H(CCHO) +G9R H33 H(CCC) +G9R H34 H(CCHH) +G9R H35 H(CCHH) +G9R H36 H(CCHH) +G9R H37 H(CCCH) +G9R H38 H(CCCH) +G9R H39 H(CCCH) +G9R H40 H(CCCH) +G9R H41 H(CCCH) +G9R H42 H(CCCH) +G9R H43 H(CC3) +G9R H44 H(CCHH) +G9R H45 H(CCHH) +G9R H46 H(CCHH) +G9R H47 H(CCCH) +G9R H48 H(CCCH) +G9R H49 H(CCCH) +G9R H50 H(CCCH) +G9R H51 H(CCCH) +G9R H52 H(CCCH) +G9R H53 H(CC3) +G9R H54 H(CCHH) +G9R H55 H(CCHH) +G9R H56 H(CCHH) +G9R H57 H(CCCH) +G9R H58 H(CCCH) +G9R H59 H(CCCH) +G9R H60 H(CCCH) +G9R H61 H(CCCH) +G9R H62 H(CCCH) +G9R H63 H(CC3) +G9R H64 H(CCHH) +G9R H65 H(CCHH) +G9R H66 H(CCHH) +G9R H67 H(CCHH) +G9R H68 H(CCHH) +G9R H69 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +G9R MG NA SINGLE n 2.08 0.04 2.08 0.04 +G9R MG NB SINGLE n 2.08 0.04 2.08 0.04 +G9R MG NC SINGLE n 2.08 0.04 2.08 0.04 +G9R MG ND SINGLE n 2.08 0.04 2.08 0.04 +G9R CHA C1A SINGLE n 1.381 0.0127 1.381 0.0127 +G9R CHA C4D DOUBLE n 1.461 0.0200 1.461 0.0200 +G9R CHA CBD SINGLE n 1.518 0.0100 1.518 0.0100 +G9R CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +G9R CHB C1B SINGLE n 1.435 0.0190 1.435 0.0190 +G9R CHC C4B SINGLE n 1.407 0.0200 1.407 0.0200 +G9R CHC C1C DOUBLE n 1.393 0.0200 1.393 0.0200 +G9R CHD C4C SINGLE n 1.393 0.0200 1.393 0.0200 +G9R CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +G9R NA C1A DOUBLE n 1.369 0.0152 1.369 0.0152 +G9R NA C4A SINGLE n 1.349 0.0124 1.349 0.0124 +G9R C1A C2A SINGLE n 1.510 0.0135 1.510 0.0135 +G9R C2A C3A SINGLE n 1.558 0.0100 1.558 0.0100 +G9R C2A CAA SINGLE n 1.530 0.0133 1.530 0.0133 +G9R C3A C4A SINGLE n 1.522 0.0143 1.522 0.0143 +G9R C3A CMA SINGLE n 1.522 0.0172 1.522 0.0172 +G9R CAA CBA SINGLE n 1.526 0.0118 1.526 0.0118 +G9R CBA CGA SINGLE n 1.498 0.0167 1.498 0.0167 +G9R CGA O1A DOUBLE n 1.205 0.0181 1.205 0.0181 +G9R CGA O2A SINGLE n 1.343 0.0157 1.343 0.0157 +G9R O2A C1 SINGLE n 1.447 0.0143 1.447 0.0143 +G9R NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +G9R NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +G9R C1B C2B DOUBLE y 1.379 0.0175 1.379 0.0175 +G9R C2B C3B SINGLE y 1.413 0.0200 1.413 0.0200 +G9R C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +G9R C3B C4B DOUBLE y 1.388 0.0111 1.388 0.0111 +G9R C3B CAB SINGLE n 1.443 0.0123 1.443 0.0123 +G9R CAB OBB DOUBLE n 1.213 0.0100 1.213 0.0100 +G9R NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +G9R NC C4C DOUBLE y 1.350 0.0200 1.350 0.0200 +G9R C1C C2C SINGLE y 1.361 0.0165 1.361 0.0165 +G9R C2C C3C DOUBLE y 1.361 0.0149 1.361 0.0149 +G9R C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +G9R C3C C4C SINGLE y 1.374 0.0147 1.374 0.0147 +G9R C3C CAC SINGLE n 1.502 0.0103 1.502 0.0103 +G9R CAC CBC SINGLE n 1.522 0.0170 1.522 0.0170 +G9R ND C1D SINGLE y 1.388 0.0200 1.388 0.0200 +G9R ND C4D SINGLE y 1.388 0.0200 1.388 0.0200 +G9R C1D C2D SINGLE y 1.403 0.0200 1.403 0.0200 +G9R C2D C3D DOUBLE y 1.421 0.0200 1.421 0.0200 +G9R C2D CMD SINGLE n 1.493 0.0100 1.493 0.0100 +G9R C3D C4D SINGLE y 1.395 0.0200 1.395 0.0200 +G9R C3D CAD SINGLE n 1.467 0.0164 1.467 0.0164 +G9R CAD OBD DOUBLE n 1.223 0.0100 1.223 0.0100 +G9R CAD CBD SINGLE n 1.579 0.0100 1.579 0.0100 +G9R CBD CGD SINGLE n 1.518 0.0100 1.518 0.0100 +G9R CGD O1D DOUBLE n 1.200 0.0109 1.200 0.0109 +G9R CGD O2D SINGLE n 1.331 0.0167 1.331 0.0167 +G9R O2D CED SINGLE n 1.449 0.0100 1.449 0.0100 +G9R C1 C2 SINGLE n 1.481 0.0200 1.481 0.0200 +G9R C2 C3 DOUBLE n 1.330 0.0100 1.330 0.0100 +G9R C3 C4 SINGLE n 1.506 0.0100 1.506 0.0100 +G9R C3 C5 SINGLE n 1.510 0.0101 1.510 0.0101 +G9R C5 C6 SINGLE n 1.515 0.0200 1.515 0.0200 +G9R C6 C7 SINGLE n 1.518 0.0200 1.518 0.0200 +G9R C7 C8 SINGLE n 1.516 0.0200 1.516 0.0200 +G9R C8 C9 SINGLE n 1.524 0.0200 1.524 0.0200 +G9R C8 C10 SINGLE n 1.516 0.0200 1.516 0.0200 +G9R C10 C11 SINGLE n 1.531 0.0135 1.531 0.0135 +G9R C11 C12 SINGLE n 1.531 0.0135 1.531 0.0135 +G9R C12 C13 SINGLE n 1.516 0.0200 1.516 0.0200 +G9R C13 C14 SINGLE n 1.524 0.0200 1.524 0.0200 +G9R C13 C15 SINGLE n 1.516 0.0200 1.516 0.0200 +G9R C15 C16 SINGLE n 1.531 0.0135 1.531 0.0135 +G9R C16 C17 SINGLE n 1.531 0.0135 1.531 0.0135 +G9R C17 C18 SINGLE n 1.508 0.0200 1.508 0.0200 +G9R C18 C19 SINGLE n 1.519 0.0200 1.519 0.0200 +G9R C18 C20 SINGLE n 1.519 0.0200 1.519 0.0200 +G9R CHB H1 SINGLE n 1.085 0.0150 0.944 0.0100 +G9R CHC H2 SINGLE n 1.085 0.0150 0.948 0.0107 +G9R CHD H3 SINGLE n 1.085 0.0150 0.948 0.0107 +G9R C2A H14 SINGLE n 1.092 0.0100 0.992 0.0161 +G9R C3A H70 SINGLE n 1.092 0.0100 0.994 0.0103 +G9R CMA H4 SINGLE n 1.092 0.0100 0.975 0.0200 +G9R CMA H5 SINGLE n 1.092 0.0100 0.975 0.0200 +G9R CMA H6 SINGLE n 1.092 0.0100 0.975 0.0200 +G9R CAA H7 SINGLE n 1.092 0.0100 0.985 0.0191 +G9R CAA H8 SINGLE n 1.092 0.0100 0.985 0.0191 +G9R CBA H9 SINGLE n 1.092 0.0100 0.981 0.0172 +G9R CBA H10 SINGLE n 1.092 0.0100 0.981 0.0172 +G9R CMB H11 SINGLE n 1.092 0.0100 0.971 0.0135 +G9R CMB H12 SINGLE n 1.092 0.0100 0.971 0.0135 +G9R CMB H13 SINGLE n 1.092 0.0100 0.971 0.0135 +G9R CAB H15 SINGLE n 1.085 0.0150 0.944 0.0188 +G9R CMC H16 SINGLE n 1.092 0.0100 0.971 0.0135 +G9R CMC H17 SINGLE n 1.092 0.0100 0.971 0.0135 +G9R CMC H18 SINGLE n 1.092 0.0100 0.971 0.0135 +G9R CAC H19 SINGLE n 1.092 0.0100 0.985 0.0107 +G9R CAC H20 SINGLE n 1.092 0.0100 0.985 0.0107 +G9R CBC H21 SINGLE n 1.092 0.0100 0.975 0.0134 +G9R CBC H22 SINGLE n 1.092 0.0100 0.975 0.0134 +G9R CBC H23 SINGLE n 1.092 0.0100 0.975 0.0134 +G9R CMD H24 SINGLE n 1.092 0.0100 0.972 0.0113 +G9R CMD H25 SINGLE n 1.092 0.0100 0.972 0.0113 +G9R CMD H26 SINGLE n 1.092 0.0100 0.972 0.0113 +G9R CBD H27 SINGLE n 1.092 0.0100 0.995 0.0100 +G9R CED H28 SINGLE n 1.092 0.0100 0.971 0.0163 +G9R CED H29 SINGLE n 1.092 0.0100 0.971 0.0163 +G9R CED H30 SINGLE n 1.092 0.0100 0.971 0.0163 +G9R C1 H31 SINGLE n 1.092 0.0100 0.982 0.0200 +G9R C1 H32 SINGLE n 1.092 0.0100 0.982 0.0200 +G9R C2 H33 SINGLE n 1.085 0.0150 0.943 0.0155 +G9R C4 H34 SINGLE n 1.092 0.0100 0.969 0.0191 +G9R C4 H35 SINGLE n 1.092 0.0100 0.969 0.0191 +G9R C4 H36 SINGLE n 1.092 0.0100 0.969 0.0191 +G9R C5 H37 SINGLE n 1.092 0.0100 0.977 0.0121 +G9R C5 H38 SINGLE n 1.092 0.0100 0.977 0.0121 +G9R C6 H39 SINGLE n 1.092 0.0100 0.982 0.0161 +G9R C6 H40 SINGLE n 1.092 0.0100 0.982 0.0161 +G9R C7 H41 SINGLE n 1.092 0.0100 0.982 0.0111 +G9R C7 H42 SINGLE n 1.092 0.0100 0.982 0.0111 +G9R C8 H43 SINGLE n 1.092 0.0100 0.994 0.0103 +G9R C9 H44 SINGLE n 1.092 0.0100 0.972 0.0156 +G9R C9 H45 SINGLE n 1.092 0.0100 0.972 0.0156 +G9R C9 H46 SINGLE n 1.092 0.0100 0.972 0.0156 +G9R C10 H47 SINGLE n 1.092 0.0100 0.982 0.0111 +G9R C10 H48 SINGLE n 1.092 0.0100 0.982 0.0111 +G9R C11 H49 SINGLE n 1.092 0.0100 0.982 0.0163 +G9R C11 H50 SINGLE n 1.092 0.0100 0.982 0.0163 +G9R C12 H51 SINGLE n 1.092 0.0100 0.982 0.0111 +G9R C12 H52 SINGLE n 1.092 0.0100 0.982 0.0111 +G9R C13 H53 SINGLE n 1.092 0.0100 0.994 0.0103 +G9R C14 H54 SINGLE n 1.092 0.0100 0.972 0.0156 +G9R C14 H55 SINGLE n 1.092 0.0100 0.972 0.0156 +G9R C14 H56 SINGLE n 1.092 0.0100 0.972 0.0156 +G9R C15 H57 SINGLE n 1.092 0.0100 0.982 0.0111 +G9R C15 H58 SINGLE n 1.092 0.0100 0.982 0.0111 +G9R C16 H59 SINGLE n 1.092 0.0100 0.982 0.0163 +G9R C16 H60 SINGLE n 1.092 0.0100 0.982 0.0163 +G9R C17 H61 SINGLE n 1.092 0.0100 0.982 0.0111 +G9R C17 H62 SINGLE n 1.092 0.0100 0.982 0.0111 +G9R C18 H63 SINGLE n 1.092 0.0100 0.992 0.0164 +G9R C19 H64 SINGLE n 1.092 0.0100 0.972 0.0156 +G9R C19 H65 SINGLE n 1.092 0.0100 0.972 0.0156 +G9R C19 H66 SINGLE n 1.092 0.0100 0.972 0.0156 +G9R C20 H67 SINGLE n 1.092 0.0100 0.972 0.0156 +G9R C20 H68 SINGLE n 1.092 0.0100 0.972 0.0156 +G9R C20 H69 SINGLE n 1.092 0.0100 0.972 0.0156 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +G9R MG NA C1A 125.9545 5.0 +G9R MG NA C4A 125.9545 5.0 +G9R MG NB C1B 127.1020 5.0 +G9R MG NB C4B 127.1020 5.0 +G9R MG NC C1C 127.3755 5.0 +G9R MG NC C4C 127.3755 5.0 +G9R MG ND C1D 126.8340 5.0 +G9R MG ND C4D 126.8340 5.0 +G9R C1A CHA C4D 128.223 3.00 +G9R C1A CHA CBD 126.054 1.50 +G9R C4D CHA CBD 105.724 1.50 +G9R C4A CHB C1B 126.280 3.00 +G9R C4A CHB H1 116.721 1.50 +G9R C1B CHB H1 116.999 3.00 +G9R C4B CHC C1C 124.237 3.00 +G9R C4B CHC H2 117.882 3.00 +G9R C1C CHC H2 117.882 3.00 +G9R C4C CHD C1D 124.237 3.00 +G9R C4C CHD H3 117.882 3.00 +G9R C1D CHD H3 117.882 3.00 +G9R C1A NA C4A 108.091 1.50 +G9R CHA C1A NA 120.852 1.50 +G9R CHA C1A C2A 125.976 1.50 +G9R NA C1A C2A 113.172 1.50 +G9R C1A C2A C3A 101.706 1.50 +G9R C1A C2A CAA 112.476 3.00 +G9R C1A C2A H14 110.823 3.00 +G9R C3A C2A CAA 112.326 3.00 +G9R C3A C2A H14 110.493 3.00 +G9R CAA C2A H14 108.352 2.14 +G9R C2A C3A C4A 101.953 1.50 +G9R C2A C3A CMA 112.414 1.50 +G9R C2A C3A H70 110.907 3.00 +G9R C4A C3A CMA 112.951 1.50 +G9R C4A C3A H70 110.632 3.00 +G9R CMA C3A H70 106.927 3.00 +G9R CHB C4A NA 124.242 1.50 +G9R CHB C4A C3A 122.183 2.05 +G9R NA C4A C3A 113.574 1.50 +G9R C3A CMA H4 109.886 1.50 +G9R C3A CMA H5 109.886 1.50 +G9R C3A CMA H6 109.886 1.50 +G9R H4 CMA H5 109.374 2.18 +G9R H4 CMA H6 109.374 2.18 +G9R H5 CMA H6 109.374 2.18 +G9R C2A CAA CBA 114.776 1.50 +G9R C2A CAA H7 108.647 1.50 +G9R C2A CAA H8 108.647 1.50 +G9R CBA CAA H7 108.901 1.50 +G9R CBA CAA H8 108.901 1.50 +G9R H7 CAA H8 107.711 1.50 +G9R CAA CBA CGA 112.753 3.00 +G9R CAA CBA H9 108.907 1.50 +G9R CAA CBA H10 108.907 1.50 +G9R CGA CBA H9 108.908 1.50 +G9R CGA CBA H10 108.908 1.50 +G9R H9 CBA H10 107.539 1.50 +G9R CBA CGA O1A 125.336 1.50 +G9R CBA CGA O2A 111.652 1.50 +G9R O1A CGA O2A 123.012 1.56 +G9R CGA O2A C1 116.186 3.00 +G9R C1B NB C4B 105.796 3.00 +G9R CHB C1B NB 122.477 3.00 +G9R CHB C1B C2B 128.232 3.00 +G9R NB C1B C2B 109.291 1.50 +G9R C1B C2B C3B 108.186 3.00 +G9R C1B C2B CMB 126.778 1.50 +G9R C3B C2B CMB 125.036 3.00 +G9R C2B C3B C4B 107.432 3.00 +G9R C2B C3B CAB 124.148 3.00 +G9R C4B C3B CAB 128.419 3.00 +G9R CHC C4B NB 121.757 3.00 +G9R CHC C4B C3B 128.949 3.00 +G9R NB C4B C3B 109.294 2.29 +G9R C2B CMB H11 109.572 1.50 +G9R C2B CMB H12 109.572 1.50 +G9R C2B CMB H13 109.572 1.50 +G9R H11 CMB H12 109.322 1.87 +G9R H11 CMB H13 109.322 1.87 +G9R H12 CMB H13 109.322 1.87 +G9R C3B CAB OBB 125.241 2.01 +G9R C3B CAB H15 117.196 1.50 +G9R OBB CAB H15 117.560 1.50 +G9R C1C NC C4C 105.249 3.00 +G9R CHC C1C NC 122.751 3.00 +G9R CHC C1C C2C 128.506 3.00 +G9R NC C1C C2C 108.743 1.50 +G9R C1C C2C C3C 108.632 3.00 +G9R C1C C2C CMC 126.624 1.50 +G9R C3C C2C CMC 124.744 3.00 +G9R C2C C3C C4C 108.632 3.00 +G9R C2C C3C CAC 125.891 1.50 +G9R C4C C3C CAC 125.476 3.00 +G9R CHD C4C NC 122.751 3.00 +G9R CHD C4C C3C 128.506 3.00 +G9R NC C4C C3C 108.743 1.50 +G9R C2C CMC H16 109.572 1.50 +G9R C2C CMC H17 109.572 1.50 +G9R C2C CMC H18 109.572 1.50 +G9R H16 CMC H17 109.322 1.87 +G9R H16 CMC H18 109.322 1.87 +G9R H17 CMC H18 109.322 1.87 +G9R C3C CAC CBC 112.705 1.50 +G9R C3C CAC H19 109.068 1.50 +G9R C3C CAC H20 109.068 1.50 +G9R CBC CAC H19 108.996 1.50 +G9R CBC CAC H20 108.996 1.50 +G9R H19 CAC H20 107.849 1.50 +G9R CAC CBC H21 109.532 1.50 +G9R CAC CBC H22 109.532 1.50 +G9R CAC CBC H23 109.532 1.50 +G9R H21 CBC H22 109.323 2.47 +G9R H21 CBC H23 109.323 2.47 +G9R H22 CBC H23 109.323 2.47 +G9R C1D ND C4D 106.332 3.00 +G9R CHD C1D ND 122.578 3.00 +G9R CHD C1D C2D 128.332 3.00 +G9R ND C1D C2D 109.090 1.50 +G9R C1D C2D C3D 107.688 3.00 +G9R C1D C2D CMD 126.278 3.00 +G9R C3D C2D CMD 126.034 2.54 +G9R C2D C3D C4D 108.166 3.00 +G9R C2D C3D CAD 143.238 2.44 +G9R C4D C3D CAD 108.596 3.00 +G9R CHA C4D ND 138.344 3.00 +G9R CHA C4D C3D 112.932 3.00 +G9R ND C4D C3D 108.723 3.00 +G9R C2D CMD H24 109.553 1.50 +G9R C2D CMD H25 109.553 1.50 +G9R C2D CMD H26 109.553 1.50 +G9R H24 CMD H25 109.464 1.50 +G9R H24 CMD H26 109.464 1.50 +G9R H25 CMD H26 109.464 1.50 +G9R C3D CAD OBD 130.496 1.50 +G9R C3D CAD CBD 106.575 1.50 +G9R OBD CAD CBD 122.928 1.50 +G9R CHA CBD CAD 104.366 1.50 +G9R CHA CBD CGD 112.379 1.50 +G9R CHA CBD H27 109.659 1.50 +G9R CAD CBD CGD 108.936 3.00 +G9R CAD CBD H27 112.478 3.00 +G9R CGD CBD H27 108.997 2.84 +G9R CBD CGD O1D 124.250 1.50 +G9R CBD CGD O2D 112.094 1.50 +G9R O1D CGD O2D 123.655 1.75 +G9R CGD O2D CED 116.110 1.50 +G9R O2D CED H28 109.385 1.50 +G9R O2D CED H29 109.385 1.50 +G9R O2D CED H30 109.385 1.50 +G9R H28 CED H29 109.526 2.98 +G9R H28 CED H30 109.526 2.98 +G9R H29 CED H30 109.526 2.98 +G9R O2A C1 C2 109.743 3.00 +G9R O2A C1 H31 109.337 1.50 +G9R O2A C1 H32 109.337 1.50 +G9R C2 C1 H31 109.744 1.70 +G9R C2 C1 H32 109.744 1.70 +G9R H31 C1 H32 108.530 1.50 +G9R C1 C2 C3 126.687 1.50 +G9R C1 C2 H33 116.859 3.00 +G9R C3 C2 H33 116.454 1.50 +G9R C2 C3 C4 123.136 3.00 +G9R C2 C3 C5 121.464 3.00 +G9R C4 C3 C5 115.400 1.50 +G9R C3 C4 H34 109.593 1.50 +G9R C3 C4 H35 109.593 1.50 +G9R C3 C4 H36 109.593 1.50 +G9R H34 C4 H35 109.310 2.16 +G9R H34 C4 H36 109.310 2.16 +G9R H35 C4 H36 109.310 2.16 +G9R C3 C5 C6 113.665 2.18 +G9R C3 C5 H37 108.787 1.50 +G9R C3 C5 H38 108.787 1.50 +G9R C6 C5 H37 108.443 1.50 +G9R C6 C5 H38 108.443 1.50 +G9R H37 C5 H38 107.670 1.50 +G9R C5 C6 C7 113.945 2.56 +G9R C5 C6 H39 108.455 2.25 +G9R C5 C6 H40 108.455 2.25 +G9R C7 C6 H39 108.686 1.50 +G9R C7 C6 H40 108.686 1.50 +G9R H39 C6 H40 107.566 1.82 +G9R C6 C7 C8 113.555 1.50 +G9R C6 C7 H41 108.411 1.50 +G9R C6 C7 H42 108.411 1.50 +G9R C8 C7 H41 108.535 1.50 +G9R C8 C7 H42 108.535 1.50 +G9R H41 C7 H42 107.516 1.50 +G9R C7 C8 C9 111.582 1.50 +G9R C7 C8 C10 112.181 3.00 +G9R C7 C8 H43 106.964 2.50 +G9R C9 C8 C10 111.582 1.50 +G9R C9 C8 H43 108.047 1.59 +G9R C10 C8 H43 106.964 2.50 +G9R C8 C9 H44 109.709 1.50 +G9R C8 C9 H45 109.709 1.50 +G9R C8 C9 H46 109.709 1.50 +G9R H44 C9 H45 109.390 1.50 +G9R H44 C9 H46 109.390 1.50 +G9R H45 C9 H46 109.390 1.50 +G9R C8 C10 C11 113.555 1.50 +G9R C8 C10 H47 108.535 1.50 +G9R C8 C10 H48 108.535 1.50 +G9R C11 C10 H47 108.411 1.50 +G9R C11 C10 H48 108.411 1.50 +G9R H47 C10 H48 107.516 1.50 +G9R C10 C11 C12 114.412 3.00 +G9R C10 C11 H49 108.686 1.50 +G9R C10 C11 H50 108.686 1.50 +G9R C12 C11 H49 108.686 1.50 +G9R C12 C11 H50 108.686 1.50 +G9R H49 C11 H50 107.566 1.82 +G9R C11 C12 C13 113.555 1.50 +G9R C11 C12 H51 108.411 1.50 +G9R C11 C12 H52 108.411 1.50 +G9R C13 C12 H51 108.535 1.50 +G9R C13 C12 H52 108.535 1.50 +G9R H51 C12 H52 107.516 1.50 +G9R C12 C13 C14 111.582 1.50 +G9R C12 C13 C15 112.181 3.00 +G9R C12 C13 H53 106.964 2.50 +G9R C14 C13 C15 111.582 1.50 +G9R C14 C13 H53 108.047 1.59 +G9R C15 C13 H53 106.964 2.50 +G9R C13 C14 H54 109.709 1.50 +G9R C13 C14 H55 109.709 1.50 +G9R C13 C14 H56 109.709 1.50 +G9R H54 C14 H55 109.390 1.50 +G9R H54 C14 H56 109.390 1.50 +G9R H55 C14 H56 109.390 1.50 +G9R C13 C15 C16 113.555 1.50 +G9R C13 C15 H57 108.535 1.50 +G9R C13 C15 H58 108.535 1.50 +G9R C16 C15 H57 108.411 1.50 +G9R C16 C15 H58 108.411 1.50 +G9R H57 C15 H58 107.516 1.50 +G9R C15 C16 C17 114.412 3.00 +G9R C15 C16 H59 108.686 1.50 +G9R C15 C16 H60 108.686 1.50 +G9R C17 C16 H59 108.686 1.50 +G9R C17 C16 H60 108.686 1.50 +G9R H59 C16 H60 107.566 1.82 +G9R C16 C17 C18 115.401 1.50 +G9R C16 C17 H61 108.411 1.50 +G9R C16 C17 H62 108.411 1.50 +G9R C18 C17 H61 108.450 1.50 +G9R C18 C17 H62 108.450 1.50 +G9R H61 C17 H62 107.516 1.50 +G9R C17 C18 C19 111.499 3.00 +G9R C17 C18 C20 111.499 3.00 +G9R C17 C18 H63 107.743 1.50 +G9R C19 C18 C20 110.647 1.82 +G9R C19 C18 H63 107.962 1.81 +G9R C20 C18 H63 107.962 1.81 +G9R C18 C19 H64 109.527 1.50 +G9R C18 C19 H65 109.527 1.50 +G9R C18 C19 H66 109.527 1.50 +G9R H64 C19 H65 109.390 1.50 +G9R H64 C19 H66 109.390 1.50 +G9R H65 C19 H66 109.390 1.50 +G9R C18 C20 H67 109.527 1.50 +G9R C18 C20 H68 109.527 1.50 +G9R C18 C20 H69 109.527 1.50 +G9R H67 C20 H68 109.390 1.50 +G9R H67 C20 H69 109.390 1.50 +G9R H68 C20 H69 109.390 1.50 +G9R NA MG ND 90.0 5.0 +G9R NA MG NB 90.0 5.0 +G9R NA MG NC 180.0 5.0 +G9R ND MG NB 180.0 5.0 +G9R ND MG NC 90.0 5.0 +G9R NB MG NC 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +G9R sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 1 +G9R sp2_sp3_1 C1A CHA CBD CGD -60.000 20.0 6 +G9R sp2_sp2_2 NA C1A CHA C4D 180.000 5.0 2 +G9R sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +G9R sp2_sp3_2 O1A CGA CBA CAA 120.000 20.0 6 +G9R sp2_sp2_3 CBA CGA O2A C1 180.000 5.0 2 +G9R sp2_sp3_3 C2 C1 O2A CGA 180.000 20.0 3 +G9R const_0 CHB C1B NB C4B 180.000 0.0 1 +G9R const_1 CHC C4B NB C1B 180.000 0.0 1 +G9R const_2 CHB C1B C2B CMB 0.000 0.0 1 +G9R const_3 CMB C2B C3B CAB 0.000 0.0 1 +G9R sp2_sp3_4 C1B C2B CMB H11 150.000 20.0 6 +G9R const_4 CAB C3B C4B CHC 0.000 0.0 1 +G9R sp2_sp2_4 C2B C3B CAB OBB 180.000 5.0 2 +G9R sp2_sp2_5 NB C1B CHB C4A 0.000 5.0 2 +G9R sp2_sp2_6 NA C4A CHB C1B 0.000 5.0 2 +G9R const_5 CHC C1C NC C4C 180.000 0.0 1 +G9R const_6 CHD C4C NC C1C 180.000 0.0 1 +G9R const_7 CHC C1C C2C CMC 0.000 0.0 1 +G9R const_8 CMC C2C C3C CAC 0.000 0.0 1 +G9R sp2_sp3_5 C1C C2C CMC H16 150.000 20.0 6 +G9R const_9 CAC C3C C4C CHD 0.000 0.0 1 +G9R sp2_sp3_6 C2C C3C CAC CBC -90.000 20.0 6 +G9R sp3_sp3_2 C3C CAC CBC H21 180.000 10.0 3 +G9R sp2_sp2_7 NB C4B CHC C1C 0.000 5.0 2 +G9R sp2_sp2_8 NC C1C CHC C4B 0.000 5.0 2 +G9R const_10 CHD C1D ND C4D 180.000 0.0 1 +G9R const_11 CHA C4D ND C1D 180.000 0.0 1 +G9R const_12 CHD C1D C2D CMD 0.000 0.0 1 +G9R const_13 CMD C2D C3D C4D 180.000 0.0 1 +G9R sp2_sp3_7 C1D C2D CMD H24 150.000 20.0 6 +G9R const_14 C2D C3D C4D CHA 180.000 0.0 1 +G9R sp2_sp2_9 C2D C3D CAD OBD 0.000 5.0 1 +G9R sp2_sp3_8 OBD CAD CBD CGD -60.000 20.0 6 +G9R sp2_sp3_9 O1D CGD CBD CHA 0.000 20.0 6 +G9R sp2_sp2_10 O1D CGD O2D CED 0.000 5.0 2 +G9R sp2_sp2_11 NC C4C CHD C1D 0.000 5.0 2 +G9R sp2_sp2_12 ND C1D CHD C4C 0.000 5.0 2 +G9R sp2_sp3_10 H28 CED O2D CGD -60.000 20.0 3 +G9R sp2_sp3_11 C3 C2 C1 O2A 120.000 20.0 6 +G9R sp2_sp2_13 C1 C2 C3 C4 0.000 5.0 2 +G9R sp2_sp3_12 C2 C3 C4 H34 0.000 20.0 6 +G9R sp2_sp3_13 C2 C3 C5 C6 120.000 20.0 6 +G9R sp3_sp3_3 C3 C5 C6 C7 180.000 10.0 3 +G9R sp3_sp3_4 C5 C6 C7 C8 180.000 10.0 3 +G9R sp3_sp3_5 C6 C7 C8 C9 180.000 10.0 3 +G9R sp2_sp2_14 CHA C1A NA C4A 180.000 5.0 1 +G9R sp2_sp2_15 CHB C4A NA C1A 180.000 5.0 1 +G9R sp3_sp3_6 C7 C8 C9 H44 180.000 10.0 3 +G9R sp3_sp3_7 C11 C10 C8 C7 180.000 10.0 3 +G9R sp3_sp3_8 C8 C10 C11 C12 180.000 10.0 3 +G9R sp3_sp3_9 C10 C11 C12 C13 180.000 10.0 3 +G9R sp3_sp3_10 C11 C12 C13 C14 180.000 10.0 3 +G9R sp3_sp3_11 C12 C13 C14 H54 180.000 10.0 3 +G9R sp3_sp3_12 C12 C13 C15 C16 180.000 10.0 3 +G9R sp3_sp3_13 C13 C15 C16 C17 180.000 10.0 3 +G9R sp3_sp3_14 C15 C16 C17 C18 180.000 10.0 3 +G9R sp3_sp3_15 C16 C17 C18 C19 -60.000 10.0 3 +G9R sp2_sp3_14 CHA C1A C2A CAA -60.000 20.0 6 +G9R sp3_sp3_16 C17 C18 C19 H64 180.000 10.0 3 +G9R sp3_sp3_17 C17 C18 C20 H67 60.000 10.0 3 +G9R sp3_sp3_18 C1A C2A CAA CBA 180.000 10.0 3 +G9R sp3_sp3_19 CAA C2A C3A CMA 60.000 10.0 3 +G9R sp2_sp3_15 CHB C4A C3A CMA -60.000 20.0 6 +G9R sp3_sp3_20 C2A C3A CMA H4 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +G9R chir_1 C2A C1A C3A CAA positive +G9R chir_2 C3A C4A C2A CMA positive +G9R chir_3 CBD CGD CAD CHA positive +G9R chir_4 C8 C7 C10 C9 negative +G9R chir_5 C13 C12 C15 C14 negative +G9R chir_6 C18 C17 C19 C20 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +G9R plan-16 MG 0.060 +G9R plan-16 NA 0.060 +G9R plan-16 C1A 0.060 +G9R plan-16 C4A 0.060 +G9R plan-17 MG 0.060 +G9R plan-17 NB 0.060 +G9R plan-17 C1B 0.060 +G9R plan-17 C4B 0.060 +G9R plan-18 MG 0.060 +G9R plan-18 NC 0.060 +G9R plan-18 C1C 0.060 +G9R plan-18 C4C 0.060 +G9R plan-19 MG 0.060 +G9R plan-19 ND 0.060 +G9R plan-19 C1D 0.060 +G9R plan-19 C4D 0.060 +G9R plan-1 C1B 0.020 +G9R plan-1 C2B 0.020 +G9R plan-1 C3B 0.020 +G9R plan-1 C4B 0.020 +G9R plan-1 CAB 0.020 +G9R plan-1 CHB 0.020 +G9R plan-1 CHC 0.020 +G9R plan-1 CMB 0.020 +G9R plan-1 NB 0.020 +G9R plan-2 C1C 0.020 +G9R plan-2 C2C 0.020 +G9R plan-2 C3C 0.020 +G9R plan-2 C4C 0.020 +G9R plan-2 CAC 0.020 +G9R plan-2 CHC 0.020 +G9R plan-2 CHD 0.020 +G9R plan-2 CMC 0.020 +G9R plan-2 NC 0.020 +G9R plan-3 C1D 0.020 +G9R plan-3 C2D 0.020 +G9R plan-3 C3D 0.020 +G9R plan-3 C4D 0.020 +G9R plan-3 CAD 0.020 +G9R plan-3 CHA 0.020 +G9R plan-3 CHD 0.020 +G9R plan-3 CMD 0.020 +G9R plan-3 ND 0.020 +G9R plan-4 C1A 0.020 +G9R plan-4 C4D 0.020 +G9R plan-4 CBD 0.020 +G9R plan-4 CHA 0.020 +G9R plan-5 C1B 0.020 +G9R plan-5 C4A 0.020 +G9R plan-5 CHB 0.020 +G9R plan-5 H1 0.020 +G9R plan-6 C1C 0.020 +G9R plan-6 C4B 0.020 +G9R plan-6 CHC 0.020 +G9R plan-6 H2 0.020 +G9R plan-7 C1D 0.020 +G9R plan-7 C4C 0.020 +G9R plan-7 CHD 0.020 +G9R plan-7 H3 0.020 +G9R plan-8 C1A 0.020 +G9R plan-8 C2A 0.020 +G9R plan-8 CHA 0.020 +G9R plan-8 NA 0.020 +G9R plan-9 C3A 0.020 +G9R plan-9 C4A 0.020 +G9R plan-9 CHB 0.020 +G9R plan-9 NA 0.020 +G9R plan-10 CBA 0.020 +G9R plan-10 CGA 0.020 +G9R plan-10 O1A 0.020 +G9R plan-10 O2A 0.020 +G9R plan-11 C3B 0.020 +G9R plan-11 CAB 0.020 +G9R plan-11 H15 0.020 +G9R plan-11 OBB 0.020 +G9R plan-12 C3D 0.020 +G9R plan-12 CAD 0.020 +G9R plan-12 CBD 0.020 +G9R plan-12 OBD 0.020 +G9R plan-13 CBD 0.020 +G9R plan-13 CGD 0.020 +G9R plan-13 O1D 0.020 +G9R plan-13 O2D 0.020 +G9R plan-14 C1 0.020 +G9R plan-14 C2 0.020 +G9R plan-14 C3 0.020 +G9R plan-14 H33 0.020 +G9R plan-15 C2 0.020 +G9R plan-15 C3 0.020 +G9R plan-15 C4 0.020 +G9R plan-15 C5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +G9R ring-1 CHA NO +G9R ring-1 C3D NO +G9R ring-1 C4D NO +G9R ring-1 CAD NO +G9R ring-1 CBD NO +G9R ring-2 NB YES +G9R ring-2 C1B YES +G9R ring-2 C2B YES +G9R ring-2 C3B YES +G9R ring-2 C4B YES +G9R ring-3 NC YES +G9R ring-3 C1C YES +G9R ring-3 C2C YES +G9R ring-3 C3C YES +G9R ring-3 C4C YES +G9R ring-4 ND YES +G9R ring-4 C1D YES +G9R ring-4 C2D YES +G9R ring-4 C3D YES +G9R ring-4 C4D YES +G9R ring-5 NA NO +G9R ring-5 C1A NO +G9R ring-5 C2A NO +G9R ring-5 C3A NO +G9R ring-5 C4A NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +G9R acedrg 311 'dictionary generator' +G9R 'acedrg_database' 12 'data source' +G9R rdkit 2019.09.1 'Chemoinformatics tool' +G9R servalcat 0.4.93 'optimization tool' +G9R metalCoord 0.1.63 'metal coordination analysis' diff --git a/g/GAK.cif b/g/GAK.cif new file mode 100644 index 000000000..6b5a2284d --- /dev/null +++ b/g/GAK.cif @@ -0,0 +1,61 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +GAK GAK "[2Ga-2S] cluster" NON-POLYMER 2 0 . + +data_comp_GAK +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +GAK S1 S1 S S -2.00 6.448 15.674 -7.867 +GAK GA2 GA2 GA GA 0.00 7.133 14.023 -9.266 +GAK S2 S2 S S -2.00 9.383 13.774 -9.098 +GAK GA1 GA1 GA GA 0.00 8.708 15.484 -7.767 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +GAK GA2 S2 SING 2.27 0.2 2.27 0.2 +GAK GA2 S1 SING 2.27 0.2 2.27 0.2 +GAK S2 GA1 SING 2.27 0.2 2.27 0.2 +GAK S1 GA1 SING 2.27 0.2 2.27 0.2 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GAK acedrg 311 'dictionary generator' +GAK 'acedrg_database' 12 'data source' +GAK rdkit 2019.09.1 'Chemoinformatics tool' +GAK metalCoord 0.1.63 'metal coordination analysis' +GAK servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +GAK S1 GA1 S2 109.47 5.0 +GAK S1 GA2 S2 109.47 5.0 diff --git a/g/GB0.cif b/g/GB0.cif new file mode 100644 index 000000000..cccad1ea9 --- /dev/null +++ b/g/GB0.cif @@ -0,0 +1,874 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +GB0 GB0 "Bacteriochlorophyll g'" NON-POLYMER 117 59 . + +data_comp_GB0 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +GB0 MG MG MG MG 2.00 133.690 89.496 1.729 +GB0 C1 C1 C CH2 0 130.467 83.820 7.443 +GB0 C2 C2 C C1 0 129.865 84.936 8.242 +GB0 C3 C3 C C 0 129.412 86.135 7.841 +GB0 C4 C4 C CH3 0 129.351 86.664 6.422 +GB0 C5 C5 C CH2 0 128.902 87.108 8.890 +GB0 C6 C6 C CH2 0 127.388 87.026 9.156 +GB0 NB NB N NRD5 1 133.219 88.543 -0.044 +GB0 ND ND N NRD5 1 134.225 90.511 3.409 +GB0 C10 C10 C CH2 0 126.111 89.379 12.061 +GB0 C11 C11 C CH2 0 124.607 89.670 11.898 +GB0 C12 C12 C C1 0 124.079 90.675 12.893 +GB0 C13 C13 C C 0 123.272 90.552 13.956 +GB0 C14 C14 C CH3 0 122.600 89.275 14.453 +GB0 C15 C15 C CH3 0 122.945 91.765 14.817 +GB0 C1A C1A C CR5 0 134.342 87.368 4.071 +GB0 C1B C1B C CR5 0 133.105 87.204 -0.221 +GB0 C1C C1C C CR5 0 133.218 91.592 -0.527 +GB0 C1D C1D C CR5 0 134.358 91.874 3.662 +GB0 C2A C2A C CR5 0 134.492 85.960 4.239 +GB0 C2B C2B C CR5 0 132.706 86.958 -1.517 +GB0 C2C C2C C CR5 0 133.237 92.941 -0.803 +GB0 C2D C2D C CR5 0 134.714 92.069 5.013 +GB0 C3A C3A C CR5 0 134.159 85.390 2.997 +GB0 C3B C3B C CR5 0 132.574 88.168 -2.142 +GB0 C3C C3C C CR5 0 133.597 93.592 0.346 +GB0 C3D C3D C CR55 0 134.780 90.776 5.564 +GB0 C4A C4A C CR5 0 133.806 86.409 2.138 +GB0 C4B C4B C CR5 0 132.897 89.143 -1.216 +GB0 C4C C4C C CR5 0 133.784 92.630 1.321 +GB0 C4D C4D C CR55 0 134.472 89.883 4.536 +GB0 C7 C7 C C1 0 126.892 88.121 10.069 +GB0 C8 C8 C C 0 126.579 88.105 11.377 +GB0 C9 C9 C CH3 0 126.655 86.879 12.264 +GB0 CAA CAA C CH2 0 134.982 85.188 5.441 +GB0 CAB CAB C CH2 0 132.163 88.398 -3.576 +GB0 CAC CAC C CH2 0 133.754 95.082 0.525 +GB0 CAD CAD C CR5 0 135.061 90.018 6.786 +GB0 CBA CBA C CH2 0 133.998 84.437 6.345 +GB0 CBB CBB C CH3 0 133.355 88.496 -4.520 +GB0 CBC CBC C CH3 0 132.478 95.754 1.012 +GB0 CBD CBD C CH1 0 134.767 88.547 6.472 +GB0 CED CED C CH3 0 132.898 87.171 9.401 +GB0 CGA CGA C C 0 132.506 84.475 6.132 +GB0 CGD CGD C C 0 133.555 88.122 7.294 +GB0 CHA CHA C CR5 0 134.530 88.503 4.982 +GB0 CHB CHB C C1 0 133.378 86.271 0.799 +GB0 CHC CHC C C1 0 132.907 90.537 -1.407 +GB0 CHD CHD C C1 0 134.152 92.833 2.668 +GB0 CMA CMA C CH3 0 134.202 83.910 2.707 +GB0 CMB CMB C CH3 0 132.463 85.615 -2.159 +GB0 CMC CMC C CH3 0 132.939 93.598 -2.128 +GB0 CMD CMD C CH3 0 134.966 93.338 5.761 +GB0 NA NA N NRD5 -1 133.908 87.610 2.770 +GB0 NC NC N NRD5 -1 133.549 91.398 0.778 +GB0 O1A O1A O O 0 131.923 84.807 5.124 +GB0 O1D O1D O O 0 132.417 88.295 6.944 +GB0 O2A O2A O O 0 131.893 84.036 7.259 +GB0 O2D O2D O O 0 133.931 87.566 8.460 +GB0 OBD OBD O O 0 135.434 90.399 7.887 +GB0 H12 H12 H H 0 130.025 83.750 6.570 +GB0 H11 H11 H H 0 130.333 82.972 7.922 +GB0 H2 H2 H H 0 129.797 84.742 9.164 +GB0 H41 H41 H H 0 129.591 85.972 5.791 +GB0 H42 H42 H H 0 129.965 87.407 6.325 +GB0 H43 H43 H H 0 128.451 86.968 6.224 +GB0 H51 H51 H H 0 129.121 88.022 8.611 +GB0 H52 H52 H H 0 129.374 86.946 9.733 +GB0 H62 H62 H H 0 127.175 86.152 9.536 +GB0 H61 H61 H H 0 126.912 87.084 8.304 +GB0 H102 H102 H H 0 126.324 89.333 13.017 +GB0 H101 H101 H H 0 126.613 90.135 11.692 +GB0 H112 H112 H H 0 124.110 88.834 11.972 +GB0 H111 H111 H H 0 124.448 90.007 10.994 +GB0 H121 H121 H H 0 124.392 91.554 12.707 +GB0 H141 H141 H H 0 122.816 88.531 13.876 +GB0 H143 H143 H H 0 121.637 89.393 14.461 +GB0 H142 H142 H H 0 122.904 89.073 15.352 +GB0 H151 H151 H H 0 123.404 92.551 14.485 +GB0 H6 H6 H H 0 123.225 91.603 15.732 +GB0 H1 H1 H H 0 121.989 91.930 14.801 +GB0 H71 H71 H H 0 126.790 88.956 9.624 +GB0 H93 H93 H H 0 126.217 87.043 13.114 +GB0 H91 H91 H H 0 127.583 86.652 12.423 +GB0 H92 H92 H H 0 126.216 86.134 11.827 +GB0 HAA2 HAA2 H H 0 135.496 85.795 6.009 +GB0 HAA1 HAA1 H H 0 135.654 84.539 5.136 +GB0 H7 H7 H H 0 131.643 89.232 -3.635 +GB0 H3 H3 H H 0 131.576 87.669 -3.878 +GB0 H4 H4 H H 0 134.026 95.492 -0.328 +GB0 H8 H8 H H 0 134.473 95.257 1.175 +GB0 HBA1 HBA1 H H 0 134.169 84.745 7.265 +GB0 HBA2 HBA2 H H 0 134.265 83.488 6.326 +GB0 H5 H5 H H 0 133.038 88.644 -5.430 +GB0 HBB1 HBB1 H H 0 133.867 87.667 -4.486 +GB0 H9 H9 H H 0 133.924 89.240 -4.250 +GB0 HBC3 HBC3 H H 0 132.631 96.712 1.111 +GB0 HBC2 HBC2 H H 0 132.218 95.376 1.872 +GB0 HBC1 HBC1 H H 0 131.764 95.606 0.364 +GB0 HBD HBD H H 0 135.533 87.972 6.699 +GB0 HED2 HED2 H H 0 132.375 87.950 9.652 +GB0 HED3 HED3 H H 0 133.312 86.790 10.192 +GB0 HED1 HED1 H H 0 132.320 86.511 8.987 +GB0 HHB HHB H H 0 133.234 85.376 0.534 +GB0 HHC2 HHC2 H H 0 132.671 90.811 -2.280 +GB0 HHD1 HHD1 H H 0 134.272 93.729 2.947 +GB0 HMA3 HMA3 H H 0 133.652 83.700 1.936 +GB0 HMA1 HMA1 H H 0 133.862 83.411 3.466 +GB0 HMA2 HMA2 H H 0 135.117 83.640 2.530 +GB0 HMB1 HMB1 H H 0 131.655 85.645 -2.695 +GB0 HMB3 HMB3 H H 0 132.356 84.931 -1.481 +GB0 HMB2 HMB2 H H 0 133.216 85.386 -2.728 +GB0 HMC1 HMC1 H H 0 132.535 94.468 -1.986 +GB0 HMC3 HMC3 H H 0 132.321 93.052 -2.639 +GB0 HMC2 HMC2 H H 0 133.763 93.705 -2.630 +GB0 HMD3 HMD3 H H 0 134.762 93.206 6.702 +GB0 HMD2 HMD2 H H 0 134.401 94.044 5.404 +GB0 HMD1 HMD1 H H 0 135.899 93.591 5.665 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GB0 C1 C(CCH)(OC)(H)2 +GB0 C2 C(CHHO)(CCC)(H) +GB0 C3 C(CCHH)(CH3)(CCH) +GB0 C4 C(CCC)(H)3 +GB0 C5 C(CCHH)(CCC)(H)2 +GB0 C6 C(CCHH)(CCH)(H)2 +GB0 NB N[5a](C[5a]C[5a]C)2{2|C<4>} +GB0 ND N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +GB0 C10 C(CCHH)(CCC)(H)2 +GB0 C11 C(CCHH)(CCH)(H)2 +GB0 C12 C(CCHH)(CCC)(H) +GB0 C13 C(CH3)2(CCH) +GB0 C14 C(CCC)(H)3 +GB0 C15 C(CCC)(H)3 +GB0 C1A C[5a](C[5]C[5,5a]C[5])(C[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,4|C<3>} +GB0 C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +GB0 C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +GB0 C1D C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5a]H){2|C<3>} +GB0 C2A C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(CCHH){1|C<4>,2|C<3>} +GB0 C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +GB0 C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +GB0 C2D C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} +GB0 C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +GB0 C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +GB0 C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +GB0 C3D C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){1|H<1>,3|C<3>} +GB0 C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +GB0 C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +GB0 C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +GB0 C4D C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[5a]C[5])(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,1|O<1>,3|C<3>} +GB0 C7 C(CCHH)(CCC)(H) +GB0 C8 C(CCHH)(CH3)(CCH) +GB0 C9 C(CCC)(H)3 +GB0 CAA C(C[5a]C[5a]2)(CCHH)(H)2 +GB0 CAB C(C[5a]C[5a]2)(CH3)(H)2 +GB0 CAC C(C[5a]C[5a]2)(CH3)(H)2 +GB0 CAD C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(O){1|C<4>,1|N<2>,2|C<3>} +GB0 CBA C(CC[5a]HH)(COO)(H)2 +GB0 CBB C(CC[5a]HH)(H)3 +GB0 CBC C(CC[5a]HH)(H)3 +GB0 CBD C[5](C[5]C[5,5a]C[5a])(C[5]C[5,5a]O)(COO)(H){2|C<3>,2|N<2>} +GB0 CED C(OC)(H)3 +GB0 CGA C(CCHH)(OC)(O) +GB0 CGD C(C[5]C[5]2H)(OC)(O) +GB0 CHA C[5](C[5,5a]C[5,5a]N[5a])(C[5a]C[5a]N[5a])(C[5]C[5]CH){1|C<4>,1|O<1>,4|C<3>} +GB0 CHB C(C[5a]C[5a]N[5a])2(H) +GB0 CHC C(C[5a]C[5a]N[5a])2(H) +GB0 CHD C(C[5a]C[5a]N[5a])2(H) +GB0 CMA C(C[5a]C[5a]2)(H)3 +GB0 CMB C(C[5a]C[5a]2)(H)3 +GB0 CMC C(C[5a]C[5a]2)(H)3 +GB0 CMD C(C[5a]C[5,5a]C[5a])(H)3 +GB0 NA N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C){1|C<3>,3|C<4>} +GB0 NC N[5a](C[5a]C[5a]C)2{2|C<4>} +GB0 O1A O(CCO) +GB0 O1D O(CC[5]O) +GB0 O2A O(CCHH)(CCO) +GB0 O2D O(CC[5]O)(CH3) +GB0 OBD O(C[5]C[5,5a]C[5]) +GB0 H12 H(CCHO) +GB0 H11 H(CCHO) +GB0 H2 H(CCC) +GB0 H41 H(CCHH) +GB0 H42 H(CCHH) +GB0 H43 H(CCHH) +GB0 H51 H(CCCH) +GB0 H52 H(CCCH) +GB0 H62 H(CCCH) +GB0 H61 H(CCCH) +GB0 H102 H(CCCH) +GB0 H101 H(CCCH) +GB0 H112 H(CCCH) +GB0 H111 H(CCCH) +GB0 H121 H(CCC) +GB0 H141 H(CCHH) +GB0 H143 H(CCHH) +GB0 H142 H(CCHH) +GB0 H151 H(CCHH) +GB0 H6 H(CCHH) +GB0 H1 H(CCHH) +GB0 H71 H(CCC) +GB0 H93 H(CCHH) +GB0 H91 H(CCHH) +GB0 H92 H(CCHH) +GB0 HAA2 H(CC[5a]CH) +GB0 HAA1 H(CC[5a]CH) +GB0 H7 H(CC[5a]CH) +GB0 H3 H(CC[5a]CH) +GB0 H4 H(CC[5a]CH) +GB0 H8 H(CC[5a]CH) +GB0 HBA1 H(CCCH) +GB0 HBA2 H(CCCH) +GB0 H5 H(CCHH) +GB0 HBB1 H(CCHH) +GB0 H9 H(CCHH) +GB0 HBC3 H(CCHH) +GB0 HBC2 H(CCHH) +GB0 HBC1 H(CCHH) +GB0 HBD H(C[5]C[5]2C) +GB0 HED2 H(CHHO) +GB0 HED3 H(CHHO) +GB0 HED1 H(CHHO) +GB0 HHB H(CC[5a]2) +GB0 HHC2 H(CC[5a]2) +GB0 HHD1 H(CC[5a]2) +GB0 HMA3 H(CC[5a]HH) +GB0 HMA1 H(CC[5a]HH) +GB0 HMA2 H(CC[5a]HH) +GB0 HMB1 H(CC[5a]HH) +GB0 HMB3 H(CC[5a]HH) +GB0 HMB2 H(CC[5a]HH) +GB0 HMC1 H(CC[5a]HH) +GB0 HMC3 H(CC[5a]HH) +GB0 HMC2 H(CC[5a]HH) +GB0 HMD3 H(CC[5a]HH) +GB0 HMD2 H(CC[5a]HH) +GB0 HMD1 H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +GB0 NB MG SINGLE n 2.08 0.04 2.08 0.04 +GB0 ND MG SINGLE n 2.08 0.04 2.08 0.04 +GB0 NA MG SINGLE n 2.08 0.04 2.08 0.04 +GB0 NC MG SINGLE n 2.08 0.04 2.08 0.04 +GB0 C1 C2 SINGLE n 1.481 0.0200 1.481 0.0200 +GB0 C1 O2A SINGLE n 1.447 0.0143 1.447 0.0143 +GB0 C2 C3 DOUBLE n 1.330 0.0100 1.330 0.0100 +GB0 C3 C4 SINGLE n 1.506 0.0100 1.506 0.0100 +GB0 C3 C5 SINGLE n 1.510 0.0101 1.510 0.0101 +GB0 C5 C6 SINGLE n 1.530 0.0200 1.530 0.0200 +GB0 C6 C7 SINGLE n 1.499 0.0144 1.499 0.0144 +GB0 NB C1B DOUBLE y 1.350 0.0200 1.350 0.0200 +GB0 NB C4B SINGLE y 1.350 0.0200 1.350 0.0200 +GB0 ND C1D SINGLE y 1.388 0.0200 1.388 0.0200 +GB0 ND C4D DOUBLE y 1.322 0.0200 1.322 0.0200 +GB0 C10 C11 SINGLE n 1.530 0.0200 1.530 0.0200 +GB0 C10 C8 SINGLE n 1.510 0.0101 1.510 0.0101 +GB0 C11 C12 SINGLE n 1.499 0.0144 1.499 0.0144 +GB0 C12 C13 DOUBLE n 1.327 0.0100 1.327 0.0100 +GB0 C13 C14 SINGLE n 1.497 0.0185 1.497 0.0185 +GB0 C13 C15 SINGLE n 1.497 0.0185 1.497 0.0185 +GB0 C1A C2A SINGLE y 1.396 0.0200 1.396 0.0200 +GB0 C1A CHA DOUBLE n 1.456 0.0115 1.456 0.0115 +GB0 C1A NA SINGLE y 1.385 0.0100 1.385 0.0100 +GB0 C1B C2B SINGLE y 1.361 0.0165 1.361 0.0165 +GB0 C1B CHB SINGLE n 1.393 0.0200 1.393 0.0200 +GB0 C1C C2C DOUBLE y 1.361 0.0165 1.361 0.0165 +GB0 C1C CHC SINGLE n 1.393 0.0200 1.393 0.0200 +GB0 C1C NC SINGLE y 1.350 0.0200 1.350 0.0200 +GB0 C1D C2D SINGLE y 1.403 0.0200 1.403 0.0200 +GB0 C1D CHD DOUBLE n 1.393 0.0200 1.393 0.0200 +GB0 C2A C3A DOUBLE y 1.398 0.0134 1.398 0.0134 +GB0 C2A CAA SINGLE n 1.501 0.0100 1.501 0.0100 +GB0 C2B C3B DOUBLE y 1.361 0.0149 1.361 0.0149 +GB0 C2B CMB SINGLE n 1.501 0.0106 1.501 0.0106 +GB0 C2C C3C SINGLE y 1.361 0.0149 1.361 0.0149 +GB0 C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +GB0 C2D C3D DOUBLE y 1.421 0.0200 1.421 0.0200 +GB0 C2D CMD SINGLE n 1.493 0.0100 1.493 0.0100 +GB0 C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +GB0 C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +GB0 C3B C4B SINGLE y 1.374 0.0147 1.374 0.0147 +GB0 C3B CAB SINGLE n 1.502 0.0103 1.502 0.0103 +GB0 C3C C4C DOUBLE y 1.374 0.0147 1.374 0.0147 +GB0 C3C CAC SINGLE n 1.502 0.0103 1.502 0.0103 +GB0 C3D C4D SINGLE y 1.408 0.0200 1.408 0.0200 +GB0 C3D CAD SINGLE n 1.467 0.0164 1.467 0.0164 +GB0 C4A CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +GB0 C4A NA SINGLE y 1.350 0.0200 1.350 0.0200 +GB0 C4B CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +GB0 C4C CHD SINGLE n 1.393 0.0200 1.393 0.0200 +GB0 C4C NC SINGLE y 1.350 0.0200 1.350 0.0200 +GB0 C4D CHA SINGLE n 1.462 0.0200 1.462 0.0200 +GB0 C7 C8 DOUBLE n 1.334 0.0100 1.334 0.0100 +GB0 C8 C9 SINGLE n 1.506 0.0100 1.506 0.0100 +GB0 CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +GB0 CAB CBB SINGLE n 1.522 0.0170 1.522 0.0170 +GB0 CAC CBC SINGLE n 1.522 0.0170 1.522 0.0170 +GB0 CAD CBD SINGLE n 1.530 0.0200 1.530 0.0200 +GB0 CAD OBD DOUBLE n 1.223 0.0100 1.223 0.0100 +GB0 CBA CGA SINGLE n 1.502 0.0100 1.502 0.0100 +GB0 CBD CGD SINGLE n 1.519 0.0196 1.519 0.0196 +GB0 CBD CHA SINGLE n 1.493 0.0200 1.493 0.0200 +GB0 CED O2D SINGLE n 1.449 0.0100 1.449 0.0100 +GB0 CGA O1A DOUBLE n 1.205 0.0181 1.205 0.0181 +GB0 CGA O2A SINGLE n 1.343 0.0157 1.343 0.0157 +GB0 CGD O1D DOUBLE n 1.200 0.0109 1.200 0.0109 +GB0 CGD O2D SINGLE n 1.331 0.0167 1.331 0.0167 +GB0 C1 H12 SINGLE n 1.092 0.0100 0.982 0.0200 +GB0 C1 H11 SINGLE n 1.092 0.0100 0.982 0.0200 +GB0 C2 H2 SINGLE n 1.085 0.0150 0.943 0.0155 +GB0 C4 H41 SINGLE n 1.092 0.0100 0.969 0.0191 +GB0 C4 H42 SINGLE n 1.092 0.0100 0.969 0.0191 +GB0 C4 H43 SINGLE n 1.092 0.0100 0.969 0.0191 +GB0 C5 H51 SINGLE n 1.092 0.0100 0.979 0.0156 +GB0 C5 H52 SINGLE n 1.092 0.0100 0.979 0.0156 +GB0 C6 H62 SINGLE n 1.092 0.0100 0.978 0.0196 +GB0 C6 H61 SINGLE n 1.092 0.0100 0.978 0.0196 +GB0 C10 H102 SINGLE n 1.092 0.0100 0.979 0.0156 +GB0 C10 H101 SINGLE n 1.092 0.0100 0.979 0.0156 +GB0 C11 H112 SINGLE n 1.092 0.0100 0.978 0.0196 +GB0 C11 H111 SINGLE n 1.092 0.0100 0.978 0.0196 +GB0 C12 H121 SINGLE n 1.085 0.0150 0.949 0.0200 +GB0 C14 H141 SINGLE n 1.092 0.0100 0.969 0.0191 +GB0 C14 H143 SINGLE n 1.092 0.0100 0.969 0.0191 +GB0 C14 H142 SINGLE n 1.092 0.0100 0.969 0.0191 +GB0 C15 H151 SINGLE n 1.092 0.0100 0.969 0.0191 +GB0 C15 H6 SINGLE n 1.092 0.0100 0.969 0.0191 +GB0 C15 H1 SINGLE n 1.092 0.0100 0.969 0.0191 +GB0 C7 H71 SINGLE n 1.085 0.0150 0.949 0.0200 +GB0 C9 H93 SINGLE n 1.092 0.0100 0.969 0.0191 +GB0 C9 H91 SINGLE n 1.092 0.0100 0.969 0.0191 +GB0 C9 H92 SINGLE n 1.092 0.0100 0.969 0.0191 +GB0 CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +GB0 CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +GB0 CAB H7 SINGLE n 1.092 0.0100 0.985 0.0107 +GB0 CAB H3 SINGLE n 1.092 0.0100 0.985 0.0107 +GB0 CAC H4 SINGLE n 1.092 0.0100 0.985 0.0107 +GB0 CAC H8 SINGLE n 1.092 0.0100 0.985 0.0107 +GB0 CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +GB0 CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +GB0 CBB H5 SINGLE n 1.092 0.0100 0.975 0.0134 +GB0 CBB HBB1 SINGLE n 1.092 0.0100 0.975 0.0134 +GB0 CBB H9 SINGLE n 1.092 0.0100 0.975 0.0134 +GB0 CBC HBC3 SINGLE n 1.092 0.0100 0.975 0.0134 +GB0 CBC HBC2 SINGLE n 1.092 0.0100 0.975 0.0134 +GB0 CBC HBC1 SINGLE n 1.092 0.0100 0.975 0.0134 +GB0 CBD HBD SINGLE n 1.092 0.0100 0.986 0.0145 +GB0 CED HED2 SINGLE n 1.092 0.0100 0.971 0.0163 +GB0 CED HED3 SINGLE n 1.092 0.0100 0.971 0.0163 +GB0 CED HED1 SINGLE n 1.092 0.0100 0.971 0.0163 +GB0 CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +GB0 CHC HHC2 SINGLE n 1.085 0.0150 0.948 0.0107 +GB0 CHD HHD1 SINGLE n 1.085 0.0150 0.948 0.0107 +GB0 CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +GB0 CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +GB0 CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +GB0 CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +GB0 CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +GB0 CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +GB0 CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +GB0 CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +GB0 CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +GB0 CMD HMD3 SINGLE n 1.092 0.0100 0.972 0.0113 +GB0 CMD HMD2 SINGLE n 1.092 0.0100 0.972 0.0113 +GB0 CMD HMD1 SINGLE n 1.092 0.0100 0.972 0.0113 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +GB0 MG NB C1B 127.3755 5.0 +GB0 MG NB C4B 127.3755 5.0 +GB0 MG ND C1D 127.2065 5.0 +GB0 MG ND C4D 127.2065 5.0 +GB0 MG NA C1A 126.7500 5.0 +GB0 MG NA C4A 126.7500 5.0 +GB0 MG NC C1C 127.3755 5.0 +GB0 MG NC C4C 127.3755 5.0 +GB0 C2 C1 O2A 109.743 3.00 +GB0 C2 C1 H12 109.744 1.70 +GB0 C2 C1 H11 109.744 1.70 +GB0 O2A C1 H12 109.337 1.50 +GB0 O2A C1 H11 109.337 1.50 +GB0 H12 C1 H11 108.530 1.50 +GB0 C1 C2 C3 126.687 1.50 +GB0 C1 C2 H2 116.859 3.00 +GB0 C3 C2 H2 116.454 1.50 +GB0 C2 C3 C4 123.136 3.00 +GB0 C2 C3 C5 121.464 3.00 +GB0 C4 C3 C5 115.400 1.50 +GB0 C3 C4 H41 109.593 1.50 +GB0 C3 C4 H42 109.593 1.50 +GB0 C3 C4 H43 109.593 1.50 +GB0 H41 C4 H42 109.310 2.16 +GB0 H41 C4 H43 109.310 2.16 +GB0 H42 C4 H43 109.310 2.16 +GB0 C3 C5 C6 113.569 3.00 +GB0 C3 C5 H51 108.787 1.50 +GB0 C3 C5 H52 108.787 1.50 +GB0 C6 C5 H51 108.900 1.50 +GB0 C6 C5 H52 108.900 1.50 +GB0 H51 C5 H52 107.670 1.50 +GB0 C5 C6 C7 112.257 3.00 +GB0 C5 C6 H62 109.163 1.50 +GB0 C5 C6 H61 109.163 1.50 +GB0 C7 C6 H62 109.189 1.50 +GB0 C7 C6 H61 109.189 1.50 +GB0 H62 C6 H61 107.682 2.95 +GB0 C1B NB C4B 105.249 3.00 +GB0 C1D ND C4D 105.587 1.50 +GB0 C11 C10 C8 113.569 3.00 +GB0 C11 C10 H102 108.900 1.50 +GB0 C11 C10 H101 108.900 1.50 +GB0 C8 C10 H102 108.787 1.50 +GB0 C8 C10 H101 108.787 1.50 +GB0 H102 C10 H101 107.670 1.50 +GB0 C10 C11 C12 112.257 3.00 +GB0 C10 C11 H112 109.163 1.50 +GB0 C10 C11 H111 109.163 1.50 +GB0 C12 C11 H112 109.189 1.50 +GB0 C12 C11 H111 109.189 1.50 +GB0 H112 C11 H111 107.682 2.95 +GB0 C11 C12 C13 128.168 1.83 +GB0 C11 C12 H121 115.670 2.32 +GB0 C13 C12 H121 116.162 1.50 +GB0 C12 C13 C14 122.695 2.79 +GB0 C12 C13 C15 122.691 2.79 +GB0 C14 C13 C15 114.605 1.50 +GB0 C13 C14 H141 109.631 1.50 +GB0 C13 C14 H143 109.631 1.50 +GB0 C13 C14 H142 109.631 1.50 +GB0 H141 C14 H143 109.310 2.16 +GB0 H141 C14 H142 109.310 2.16 +GB0 H143 C14 H142 109.310 2.16 +GB0 C13 C15 H151 109.631 1.50 +GB0 C13 C15 H6 109.631 1.50 +GB0 C13 C15 H1 109.631 1.50 +GB0 H151 C15 H6 109.310 2.16 +GB0 H151 C15 H1 109.310 2.16 +GB0 H6 C15 H1 109.310 2.16 +GB0 C2A C1A CHA 127.088 3.00 +GB0 C2A C1A NA 108.803 1.50 +GB0 CHA C1A NA 124.109 3.00 +GB0 NB C1B C2B 108.743 1.50 +GB0 NB C1B CHB 122.751 3.00 +GB0 C2B C1B CHB 128.506 3.00 +GB0 C2C C1C CHC 128.506 3.00 +GB0 C2C C1C NC 108.743 1.50 +GB0 CHC C1C NC 122.751 3.00 +GB0 ND C1D C2D 109.276 1.50 +GB0 ND C1D CHD 122.485 3.00 +GB0 C2D C1D CHD 128.239 3.00 +GB0 C1A C2A C3A 107.869 3.00 +GB0 C1A C2A CAA 125.388 3.00 +GB0 C3A C2A CAA 126.743 3.00 +GB0 C1B C2B C3B 108.632 3.00 +GB0 C1B C2B CMB 126.624 1.50 +GB0 C3B C2B CMB 124.744 3.00 +GB0 C1C C2C C3C 108.632 3.00 +GB0 C1C C2C CMC 126.624 1.50 +GB0 C3C C2C CMC 124.744 3.00 +GB0 C1D C2D C3D 107.874 3.00 +GB0 C1D C2D CMD 126.185 3.00 +GB0 C3D C2D CMD 125.941 2.54 +GB0 C2A C3A C4A 107.569 3.00 +GB0 C2A C3A CMA 124.626 2.45 +GB0 C4A C3A CMA 127.805 1.50 +GB0 C2B C3B C4B 108.632 3.00 +GB0 C2B C3B CAB 125.891 1.50 +GB0 C4B C3B CAB 125.476 3.00 +GB0 C2C C3C C4C 108.632 3.00 +GB0 C2C C3C CAC 125.891 1.50 +GB0 C4C C3C CAC 125.476 3.00 +GB0 C2D C3D C4D 108.353 3.00 +GB0 C2D C3D CAD 143.145 2.44 +GB0 C4D C3D CAD 108.502 3.00 +GB0 C3A C4A CHB 128.248 3.00 +GB0 C3A C4A NA 109.259 1.50 +GB0 CHB C4A NA 122.493 3.00 +GB0 NB C4B C3B 108.743 1.50 +GB0 NB C4B CHC 122.751 3.00 +GB0 C3B C4B CHC 128.506 3.00 +GB0 C3C C4C CHD 128.506 3.00 +GB0 C3C C4C NC 108.743 1.50 +GB0 CHD C4C NC 122.751 3.00 +GB0 ND C4D C3D 108.910 3.00 +GB0 ND C4D CHA 138.251 3.00 +GB0 C3D C4D CHA 112.839 3.00 +GB0 C6 C7 C8 128.138 1.50 +GB0 C6 C7 H71 115.645 2.32 +GB0 C8 C7 H71 116.218 1.50 +GB0 C10 C8 C7 121.019 1.50 +GB0 C10 C8 C9 115.106 1.50 +GB0 C7 C8 C9 123.875 1.50 +GB0 C8 C9 H93 109.593 1.50 +GB0 C8 C9 H91 109.593 1.50 +GB0 C8 C9 H92 109.593 1.50 +GB0 H93 C9 H91 109.310 2.16 +GB0 H93 C9 H92 109.310 2.16 +GB0 H91 C9 H92 109.310 2.16 +GB0 C2A CAA CBA 114.394 2.00 +GB0 C2A CAA HAA2 109.035 1.50 +GB0 C2A CAA HAA1 109.035 1.50 +GB0 CBA CAA HAA2 108.631 1.50 +GB0 CBA CAA HAA1 108.631 1.50 +GB0 HAA2 CAA HAA1 107.419 2.31 +GB0 C3B CAB CBB 112.705 1.50 +GB0 C3B CAB H7 109.068 1.50 +GB0 C3B CAB H3 109.068 1.50 +GB0 CBB CAB H7 108.996 1.50 +GB0 CBB CAB H3 108.996 1.50 +GB0 H7 CAB H3 107.849 1.50 +GB0 C3C CAC CBC 112.705 1.50 +GB0 C3C CAC H4 109.068 1.50 +GB0 C3C CAC H8 109.068 1.50 +GB0 CBC CAC H4 108.996 1.50 +GB0 CBC CAC H8 108.996 1.50 +GB0 H4 CAC H8 107.849 1.50 +GB0 C3D CAD CBD 106.575 1.50 +GB0 C3D CAD OBD 130.496 1.50 +GB0 CBD CAD OBD 122.928 1.50 +GB0 CAA CBA CGA 113.785 2.65 +GB0 CAA CBA HBA1 108.790 1.50 +GB0 CAA CBA HBA2 108.790 1.50 +GB0 CGA CBA HBA1 109.053 1.50 +GB0 CGA CBA HBA2 109.053 1.50 +GB0 HBA1 CBA HBA2 107.505 1.50 +GB0 CAB CBB H5 109.532 1.50 +GB0 CAB CBB HBB1 109.532 1.50 +GB0 CAB CBB H9 109.532 1.50 +GB0 H5 CBB HBB1 109.323 2.47 +GB0 H5 CBB H9 109.323 2.47 +GB0 HBB1 CBB H9 109.323 2.47 +GB0 CAC CBC HBC3 109.532 1.50 +GB0 CAC CBC HBC2 109.532 1.50 +GB0 CAC CBC HBC1 109.532 1.50 +GB0 HBC3 CBC HBC2 109.323 2.47 +GB0 HBC3 CBC HBC1 109.323 2.47 +GB0 HBC2 CBC HBC1 109.323 2.47 +GB0 CAD CBD CGD 108.936 3.00 +GB0 CAD CBD CHA 104.366 1.50 +GB0 CAD CBD HBD 112.478 3.00 +GB0 CGD CBD CHA 112.645 1.50 +GB0 CGD CBD HBD 108.862 1.97 +GB0 CHA CBD HBD 109.295 1.50 +GB0 O2D CED HED2 109.385 1.50 +GB0 O2D CED HED3 109.385 1.50 +GB0 O2D CED HED1 109.385 1.50 +GB0 HED2 CED HED3 109.526 2.98 +GB0 HED2 CED HED1 109.526 2.98 +GB0 HED3 CED HED1 109.526 2.98 +GB0 CBA CGA O1A 125.323 1.50 +GB0 CBA CGA O2A 111.612 3.00 +GB0 O1A CGA O2A 123.065 1.56 +GB0 CBD CGD O1D 124.240 1.50 +GB0 CBD CGD O2D 111.943 1.50 +GB0 O1D CGD O2D 123.817 1.75 +GB0 C1A CHA C4D 127.812 3.00 +GB0 C1A CHA CBD 123.255 3.00 +GB0 C4D CHA CBD 108.933 1.50 +GB0 C1B CHB C4A 124.237 3.00 +GB0 C1B CHB HHB 117.882 3.00 +GB0 C4A CHB HHB 117.882 3.00 +GB0 C1C CHC C4B 124.237 3.00 +GB0 C1C CHC HHC2 117.882 3.00 +GB0 C4B CHC HHC2 117.882 3.00 +GB0 C1D CHD C4C 124.237 3.00 +GB0 C1D CHD HHD1 117.882 3.00 +GB0 C4C CHD HHD1 117.882 3.00 +GB0 C3A CMA HMA3 109.572 1.50 +GB0 C3A CMA HMA1 109.572 1.50 +GB0 C3A CMA HMA2 109.572 1.50 +GB0 HMA3 CMA HMA1 109.322 1.87 +GB0 HMA3 CMA HMA2 109.322 1.87 +GB0 HMA1 CMA HMA2 109.322 1.87 +GB0 C2B CMB HMB1 109.572 1.50 +GB0 C2B CMB HMB3 109.572 1.50 +GB0 C2B CMB HMB2 109.572 1.50 +GB0 HMB1 CMB HMB3 109.322 1.87 +GB0 HMB1 CMB HMB2 109.322 1.87 +GB0 HMB3 CMB HMB2 109.322 1.87 +GB0 C2C CMC HMC1 109.572 1.50 +GB0 C2C CMC HMC3 109.572 1.50 +GB0 C2C CMC HMC2 109.572 1.50 +GB0 HMC1 CMC HMC3 109.322 1.87 +GB0 HMC1 CMC HMC2 109.322 1.87 +GB0 HMC3 CMC HMC2 109.322 1.87 +GB0 C2D CMD HMD3 109.553 1.50 +GB0 C2D CMD HMD2 109.553 1.50 +GB0 C2D CMD HMD1 109.553 1.50 +GB0 HMD3 CMD HMD2 109.464 1.50 +GB0 HMD3 CMD HMD1 109.464 1.50 +GB0 HMD2 CMD HMD1 109.464 1.50 +GB0 C1A NA C4A 106.500 1.50 +GB0 C1C NC C4C 105.249 3.00 +GB0 C1 O2A CGA 116.186 3.00 +GB0 CED O2D CGD 116.110 1.50 +GB0 NB MG NA 90.0 5.0 +GB0 NB MG ND 180.0 5.0 +GB0 NB MG NC 90.0 5.0 +GB0 NA MG ND 90.0 5.0 +GB0 NA MG NC 180.0 5.0 +GB0 ND MG NC 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +GB0 sp2_sp3_1 C3 C2 C1 O2A 120.000 20.0 6 +GB0 sp2_sp3_2 C2 C1 O2A CGA 180.000 20.0 3 +GB0 sp2_sp2_1 C11 C12 C13 C14 180.000 5.0 2 +GB0 sp2_sp3_3 C12 C13 C14 H141 0.000 20.0 6 +GB0 sp2_sp3_4 C12 C13 C15 H151 0.000 20.0 6 +GB0 const_0 CHA C1A C2A CAA 0.000 0.0 1 +GB0 sp2_sp2_2 C2A C1A CHA C4D 0.000 5.0 2 +GB0 const_1 C2A C1A NA C4A 0.000 0.0 1 +GB0 const_2 CHB C1B C2B CMB 0.000 0.0 1 +GB0 sp2_sp2_3 NB C1B CHB C4A 0.000 5.0 2 +GB0 const_3 CHC C1C C2C CMC 0.000 0.0 1 +GB0 sp2_sp2_4 C2C C1C CHC C4B 180.000 5.0 2 +GB0 const_4 CHC C1C NC C4C 180.000 0.0 1 +GB0 const_5 CHD C1D C2D CMD 0.000 0.0 1 +GB0 sp2_sp2_5 ND C1D CHD C4C 0.000 5.0 2 +GB0 const_6 CAA C2A C3A CMA 0.000 0.0 1 +GB0 sp2_sp3_5 C1A C2A CAA CBA -90.000 20.0 6 +GB0 const_7 CMB C2B C3B CAB 0.000 0.0 1 +GB0 sp2_sp3_6 C1B C2B CMB HMB1 150.000 20.0 6 +GB0 sp2_sp2_6 C1 C2 C3 C4 0.000 5.0 2 +GB0 const_8 CMC C2C C3C CAC 0.000 0.0 1 +GB0 sp2_sp3_7 C1C C2C CMC HMC1 150.000 20.0 6 +GB0 const_9 CMD C2D C3D C4D 180.000 0.0 1 +GB0 sp2_sp3_8 C1D C2D CMD HMD3 150.000 20.0 6 +GB0 const_10 CMA C3A C4A CHB 0.000 0.0 1 +GB0 sp2_sp3_9 C2A C3A CMA HMA3 150.000 20.0 6 +GB0 const_11 CAB C3B C4B CHC 0.000 0.0 1 +GB0 sp2_sp3_10 C2B C3B CAB CBB -90.000 20.0 6 +GB0 const_12 CAC C3C C4C CHD 0.000 0.0 1 +GB0 sp2_sp3_11 C2C C3C CAC CBC -90.000 20.0 6 +GB0 const_13 C2D C3D C4D ND 0.000 0.0 1 +GB0 sp2_sp2_7 C2D C3D CAD OBD 0.000 5.0 1 +GB0 sp2_sp2_8 C3A C4A CHB C1B 180.000 5.0 2 +GB0 const_14 CHB C4A NA C1A 180.000 0.0 1 +GB0 sp2_sp2_9 NB C4B CHC C1C 0.000 5.0 2 +GB0 sp2_sp2_10 C3C C4C CHD C1D 180.000 5.0 2 +GB0 const_15 CHD C4C NC C1C 180.000 0.0 1 +GB0 sp2_sp2_11 ND C4D CHA C1A 0.000 5.0 1 +GB0 sp2_sp3_12 C2 C3 C4 H41 0.000 20.0 6 +GB0 sp2_sp3_13 C2 C3 C5 C6 120.000 20.0 6 +GB0 sp2_sp2_12 C6 C7 C8 C10 180.000 5.0 2 +GB0 sp2_sp3_14 C10 C8 C9 H93 0.000 20.0 6 +GB0 sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +GB0 sp3_sp3_2 C3B CAB CBB H5 180.000 10.0 3 +GB0 sp3_sp3_3 C3C CAC CBC HBC3 180.000 10.0 3 +GB0 sp2_sp3_15 OBD CAD CBD CGD -60.000 20.0 6 +GB0 sp2_sp3_16 O1A CGA CBA CAA 120.000 20.0 6 +GB0 sp2_sp3_17 O1D CGD CBD CAD 0.000 20.0 6 +GB0 sp2_sp3_18 C1A CHA CBD CGD -60.000 20.0 6 +GB0 sp2_sp3_19 HED2 CED O2D CGD -60.000 20.0 3 +GB0 sp2_sp2_13 CBA CGA O2A C1 180.000 5.0 2 +GB0 sp2_sp2_14 O1D CGD O2D CED 0.000 5.0 2 +GB0 sp3_sp3_4 C3 C5 C6 C7 180.000 10.0 3 +GB0 sp2_sp3_20 C8 C7 C6 C5 120.000 20.0 6 +GB0 const_16 CHB C1B NB C4B 180.000 0.0 1 +GB0 const_17 CHC C4B NB C1B 180.000 0.0 1 +GB0 const_18 CHD C1D ND C4D 180.000 0.0 1 +GB0 const_19 C3D C4D ND C1D 0.000 0.0 1 +GB0 sp2_sp3_21 C7 C8 C10 C11 120.000 20.0 6 +GB0 sp3_sp3_5 C8 C10 C11 C12 180.000 10.0 3 +GB0 sp2_sp3_22 C13 C12 C11 C10 120.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +GB0 chir_1 CBD CGD CAD CHA positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +GB0 plan-18 MG 0.060 +GB0 plan-18 NB 0.060 +GB0 plan-18 C1B 0.060 +GB0 plan-18 C4B 0.060 +GB0 plan-19 MG 0.060 +GB0 plan-19 ND 0.060 +GB0 plan-19 C1D 0.060 +GB0 plan-19 C4D 0.060 +GB0 plan-20 MG 0.060 +GB0 plan-20 NA 0.060 +GB0 plan-20 C1A 0.060 +GB0 plan-20 C4A 0.060 +GB0 plan-21 MG 0.060 +GB0 plan-21 NC 0.060 +GB0 plan-21 C1C 0.060 +GB0 plan-21 C4C 0.060 +GB0 plan-1 C1A 0.020 +GB0 plan-1 C2A 0.020 +GB0 plan-1 C3A 0.020 +GB0 plan-1 C4A 0.020 +GB0 plan-1 CAA 0.020 +GB0 plan-1 CHA 0.020 +GB0 plan-1 CHB 0.020 +GB0 plan-1 CMA 0.020 +GB0 plan-1 NA 0.020 +GB0 plan-2 C1B 0.020 +GB0 plan-2 C2B 0.020 +GB0 plan-2 C3B 0.020 +GB0 plan-2 C4B 0.020 +GB0 plan-2 CAB 0.020 +GB0 plan-2 CHB 0.020 +GB0 plan-2 CHC 0.020 +GB0 plan-2 CMB 0.020 +GB0 plan-2 NB 0.020 +GB0 plan-3 C1C 0.020 +GB0 plan-3 C2C 0.020 +GB0 plan-3 C3C 0.020 +GB0 plan-3 C4C 0.020 +GB0 plan-3 CAC 0.020 +GB0 plan-3 CHC 0.020 +GB0 plan-3 CHD 0.020 +GB0 plan-3 CMC 0.020 +GB0 plan-3 NC 0.020 +GB0 plan-4 C1D 0.020 +GB0 plan-4 C2D 0.020 +GB0 plan-4 C3D 0.020 +GB0 plan-4 C4D 0.020 +GB0 plan-4 CAD 0.020 +GB0 plan-4 CHA 0.020 +GB0 plan-4 CHD 0.020 +GB0 plan-4 CMD 0.020 +GB0 plan-4 ND 0.020 +GB0 plan-5 C1 0.020 +GB0 plan-5 C2 0.020 +GB0 plan-5 C3 0.020 +GB0 plan-5 H2 0.020 +GB0 plan-6 C2 0.020 +GB0 plan-6 C3 0.020 +GB0 plan-6 C4 0.020 +GB0 plan-6 C5 0.020 +GB0 plan-7 C11 0.020 +GB0 plan-7 C12 0.020 +GB0 plan-7 C13 0.020 +GB0 plan-7 H121 0.020 +GB0 plan-8 C12 0.020 +GB0 plan-8 C13 0.020 +GB0 plan-8 C14 0.020 +GB0 plan-8 C15 0.020 +GB0 plan-9 C6 0.020 +GB0 plan-9 C7 0.020 +GB0 plan-9 C8 0.020 +GB0 plan-9 H71 0.020 +GB0 plan-10 C10 0.020 +GB0 plan-10 C7 0.020 +GB0 plan-10 C8 0.020 +GB0 plan-10 C9 0.020 +GB0 plan-11 C3D 0.020 +GB0 plan-11 CAD 0.020 +GB0 plan-11 CBD 0.020 +GB0 plan-11 OBD 0.020 +GB0 plan-12 CBA 0.020 +GB0 plan-12 CGA 0.020 +GB0 plan-12 O1A 0.020 +GB0 plan-12 O2A 0.020 +GB0 plan-13 CBD 0.020 +GB0 plan-13 CGD 0.020 +GB0 plan-13 O1D 0.020 +GB0 plan-13 O2D 0.020 +GB0 plan-14 C1A 0.020 +GB0 plan-14 C4D 0.020 +GB0 plan-14 CBD 0.020 +GB0 plan-14 CHA 0.020 +GB0 plan-15 C1B 0.020 +GB0 plan-15 C4A 0.020 +GB0 plan-15 CHB 0.020 +GB0 plan-15 HHB 0.020 +GB0 plan-16 C1C 0.020 +GB0 plan-16 C4B 0.020 +GB0 plan-16 CHC 0.020 +GB0 plan-16 HHC2 0.020 +GB0 plan-17 C1D 0.020 +GB0 plan-17 C4C 0.020 +GB0 plan-17 CHD 0.020 +GB0 plan-17 HHD1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +GB0 ring-1 C1A YES +GB0 ring-1 C2A YES +GB0 ring-1 C3A YES +GB0 ring-1 C4A YES +GB0 ring-1 NA YES +GB0 ring-2 NB YES +GB0 ring-2 C1B YES +GB0 ring-2 C2B YES +GB0 ring-2 C3B YES +GB0 ring-2 C4B YES +GB0 ring-3 C1C YES +GB0 ring-3 C2C YES +GB0 ring-3 C3C YES +GB0 ring-3 C4C YES +GB0 ring-3 NC YES +GB0 ring-4 ND YES +GB0 ring-4 C1D YES +GB0 ring-4 C2D YES +GB0 ring-4 C3D YES +GB0 ring-4 C4D YES +GB0 ring-5 C3D NO +GB0 ring-5 C4D NO +GB0 ring-5 CAD NO +GB0 ring-5 CBD NO +GB0 ring-5 CHA NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GB0 acedrg 311 'dictionary generator' +GB0 'acedrg_database' 12 'data source' +GB0 rdkit 2019.09.1 'Chemoinformatics tool' +GB0 servalcat 0.4.93 'optimization tool' +GB0 metalCoord 0.1.63 'metal coordination analysis' diff --git a/g/GBF.cif b/g/GBF.cif new file mode 100644 index 000000000..97ce3e447 --- /dev/null +++ b/g/GBF.cif @@ -0,0 +1,874 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +GBF GBF "Bacteriochlorophyll g" NON-POLYMER 117 59 . + +data_comp_GBF +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +GBF MG MG MG MG 2.00 158.846 88.404 7.616 +GBF CHA CHA C CR5 0 161.006 90.988 6.712 +GBF CHB CHB C C1 0 156.491 89.711 5.554 +GBF CHC CHC C C1 0 157.091 85.522 7.931 +GBF CHD CHD C C1 0 161.483 86.862 9.358 +GBF NA NA N NRD5 -1 158.731 90.163 6.308 +GBF C1A C1A C CR5 0 159.756 91.026 5.953 +GBF C2A C2A C CR5 0 159.367 91.719 4.782 +GBF C3A C3A C CR5 0 158.063 91.287 4.496 +GBF C4A C4A C CR5 0 157.693 90.411 5.484 +GBF CMA CMA C CH3 0 157.227 91.774 3.341 +GBF CAA CAA C CH2 0 160.189 92.677 3.961 +GBF CBA CBA C CH2 0 161.032 91.987 2.885 +GBF CGA CGA C C 0 161.879 90.837 3.364 +GBF O1A O1A O O 0 163.037 90.935 3.704 +GBF O2A O2A O O 0 161.184 89.666 3.356 +GBF NB NB N NRD5 1 157.109 87.726 6.857 +GBF C1B C1B C CR5 0 156.233 88.436 6.083 +GBF C2B C2B C CR5 0 155.131 87.663 5.816 +GBF C3B C3B C CR5 0 155.288 86.482 6.486 +GBF C4B C4B C CR5 0 156.515 86.529 7.128 +GBF CMB CMB C CH3 0 153.939 88.053 4.978 +GBF CAB CAB C CH2 0 154.312 85.332 6.501 +GBF CBB CBB C CH3 0 154.597 84.310 5.406 +GBF NC NC N NRD5 -1 159.250 86.446 8.497 +GBF C1C C1C C CR5 0 158.335 85.452 8.585 +GBF C2C C2C C CR5 0 158.837 84.452 9.389 +GBF C3C C3C C CR5 0 160.083 84.837 9.799 +GBF C4C C4C C CR5 0 160.332 86.070 9.232 +GBF CMC CMC C CH3 0 158.155 83.165 9.778 +GBF CAC CAC C CH2 0 161.021 84.066 10.694 +GBF CBC CBC C CH3 0 162.006 83.204 9.915 +GBF ND ND N NRD5 1 160.803 88.731 7.930 +GBF C1D C1D C CR5 0 161.729 88.100 8.768 +GBF C2D C2D C CR5 0 162.880 88.908 8.901 +GBF C3D C3D C CR55 0 162.625 90.047 8.123 +GBF C4D C4D C CR55 0 161.358 89.870 7.560 +GBF CMD CMD C CH3 0 164.127 88.677 9.690 +GBF CAD CAD C CR5 0 163.184 91.324 7.671 +GBF OBD OBD O O 0 164.284 91.823 7.865 +GBF CBD CBD C CH1 0 162.079 92.029 6.877 +GBF CGD CGD C C 0 161.589 93.256 7.642 +GBF O1D O1D O O 0 161.236 93.223 8.792 +GBF O2D O2D O O 0 161.588 94.354 6.865 +GBF CED CED C CH3 0 161.107 95.601 7.432 +GBF C1 C1 C CH2 0 161.606 88.396 3.939 +GBF C2 C2 C C1 0 161.481 87.280 2.935 +GBF C3 C3 C C 0 160.791 86.125 2.978 +GBF C4 C4 C CH3 0 160.915 85.170 1.806 +GBF C5 C5 C CH2 0 159.825 85.653 4.057 +GBF C6 C6 C CH2 0 160.257 84.454 4.960 +GBF C7 C7 C C1 0 159.221 83.368 5.188 +GBF C8 C8 C C 0 159.274 82.257 5.948 +GBF C9 C9 C CH3 0 160.524 81.738 6.632 +GBF C10 C10 C CH2 0 158.003 81.479 6.261 +GBF C11 C11 C CH2 0 157.922 79.950 5.985 +GBF C12 C12 C C1 0 157.585 79.143 7.220 +GBF C13 C13 C C 0 158.294 78.280 7.962 +GBF C14 C14 C CH3 0 159.692 77.751 7.665 +GBF C15 C15 C CH3 0 157.723 77.741 9.269 +GBF HHB HHB H H 0 155.736 90.204 5.264 +GBF HHC HHC H H 0 156.548 84.757 8.051 +GBF HHD HHD H H 0 162.182 86.522 9.898 +GBF HMA3 HMA3 H H 0 156.531 91.128 3.138 +GBF HMA1 HMA1 H H 0 157.782 91.888 2.553 +GBF HMA2 HMA2 H H 0 156.817 92.623 3.572 +GBF HAA2 HAA2 H H 0 160.783 93.188 4.548 +GBF HAA1 HAA1 H H 0 159.601 93.333 3.527 +GBF HBA1 HBA1 H H 0 161.621 92.661 2.474 +GBF HBA2 HBA2 H H 0 160.427 91.661 2.179 +GBF HMB3 HMB3 H H 0 153.580 87.274 4.525 +GBF HMB2 HMB2 H H 0 154.200 88.705 4.308 +GBF HMB1 HMB1 H H 0 153.253 88.437 5.548 +GBF HAB HAB H H 0 153.395 85.672 6.389 +GBF H1 H1 H H 0 154.349 84.880 7.375 +GBF HBB3 HBB3 H H 0 153.949 83.584 5.460 +GBF HBB2 HBB2 H H 0 155.496 83.951 5.522 +GBF H3 H3 H H 0 154.530 84.740 4.534 +GBF HMC2 HMC2 H H 0 158.792 82.433 9.756 +GBF HMC3 HMC3 H H 0 157.435 82.967 9.159 +GBF HMC1 HMC1 H H 0 157.792 83.248 10.675 +GBF HAC1 HAC1 H H 0 160.504 83.490 11.301 +GBF H4 H4 H H 0 161.528 84.698 11.253 +GBF HBC3 HBC3 H H 0 162.636 82.790 10.533 +GBF HBC2 HBC2 H H 0 162.492 83.758 9.276 +GBF HBC1 HBC1 H H 0 161.521 82.507 9.438 +GBF HMD1 HMD1 H H 0 164.865 89.159 9.279 +GBF HMD2 HMD2 H H 0 164.332 87.727 9.705 +GBF HMD3 HMD3 H H 0 164.000 88.995 10.599 +GBF HBD HBD H H 0 162.408 92.305 5.991 +GBF HED1 HED1 H H 0 160.184 95.493 7.714 +GBF HED3 HED3 H H 0 161.161 96.302 6.762 +GBF HED2 HED2 H H 0 161.655 95.840 8.197 +GBF H12 H12 H H 0 161.058 88.212 4.728 +GBF H11 H11 H H 0 162.542 88.464 4.228 +GBF H2 H2 H H 0 161.980 87.452 2.152 +GBF H41 H41 H H 0 161.450 85.562 1.099 +GBF H43 H43 H H 0 160.034 84.965 1.454 +GBF H42 H42 H H 0 161.339 84.348 2.099 +GBF H52 H52 H H 0 158.980 85.420 3.618 +GBF H51 H51 H H 0 159.626 86.407 4.646 +GBF H62 H62 H H 0 160.532 84.806 5.830 +GBF H61 H61 H H 0 161.061 84.045 4.585 +GBF H71 H71 H H 0 158.416 83.497 4.698 +GBF H92 H92 H H 0 161.226 82.403 6.613 +GBF H93 H93 H H 0 160.835 80.941 6.177 +GBF H91 H91 H H 0 160.329 81.521 7.557 +GBF H102 H102 H H 0 157.265 81.894 5.768 +GBF H101 H101 H H 0 157.805 81.621 7.208 +GBF H111 H111 H H 0 158.760 79.639 5.599 +GBF H112 H112 H H 0 157.235 79.789 5.308 +GBF H121 H121 H H 0 156.687 79.288 7.499 +GBF H142 H142 H H 0 160.013 78.096 6.821 +GBF H141 H141 H H 0 159.674 76.782 7.619 +GBF H143 H143 H H 0 160.303 78.026 8.368 +GBF H152 H152 H H 0 156.853 78.132 9.447 +GBF H151 H151 H H 0 158.319 77.961 10.003 +GBF H5 H5 H H 0 157.628 76.778 9.213 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GBF CHA C[5](C[5,5a]C[5,5a]N[5a])(C[5a]C[5a]N[5a])(C[5]C[5]CH){1|C<4>,1|O<1>,4|C<3>} +GBF CHB C(C[5a]C[5a]N[5a])2(H) +GBF CHC C(C[5a]C[5a]N[5a])2(H) +GBF CHD C(C[5a]C[5a]N[5a])2(H) +GBF NA N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C){1|C<3>,3|C<4>} +GBF C1A C[5a](C[5]C[5,5a]C[5])(C[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,4|C<3>} +GBF C2A C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(CCHH){1|C<4>,2|C<3>} +GBF C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +GBF C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +GBF CMA C(C[5a]C[5a]2)(H)3 +GBF CAA C(C[5a]C[5a]2)(CCHH)(H)2 +GBF CBA C(CC[5a]HH)(COO)(H)2 +GBF CGA C(CCHH)(OC)(O) +GBF O1A O(CCO) +GBF O2A O(CCHH)(CCO) +GBF NB N[5a](C[5a]C[5a]C)2{2|C<4>} +GBF C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +GBF C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +GBF C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +GBF C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +GBF CMB C(C[5a]C[5a]2)(H)3 +GBF CAB C(C[5a]C[5a]2)(CH3)(H)2 +GBF CBB C(CC[5a]HH)(H)3 +GBF NC N[5a](C[5a]C[5a]C)2{2|C<4>} +GBF C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +GBF C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +GBF C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +GBF C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +GBF CMC C(C[5a]C[5a]2)(H)3 +GBF CAC C(C[5a]C[5a]2)(CH3)(H)2 +GBF CBC C(CC[5a]HH)(H)3 +GBF ND N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +GBF C1D C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5a]H){2|C<3>} +GBF C2D C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} +GBF C3D C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){1|H<1>,3|C<3>} +GBF C4D C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[5a]C[5])(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,1|O<1>,3|C<3>} +GBF CMD C(C[5a]C[5,5a]C[5a])(H)3 +GBF CAD C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(O){1|C<4>,1|N<2>,2|C<3>} +GBF OBD O(C[5]C[5,5a]C[5]) +GBF CBD C[5](C[5]C[5,5a]C[5a])(C[5]C[5,5a]O)(COO)(H){2|C<3>,2|N<2>} +GBF CGD C(C[5]C[5]2H)(OC)(O) +GBF O1D O(CC[5]O) +GBF O2D O(CC[5]O)(CH3) +GBF CED C(OC)(H)3 +GBF C1 C(CCH)(OC)(H)2 +GBF C2 C(CHHO)(CCC)(H) +GBF C3 C(CCHH)(CH3)(CCH) +GBF C4 C(CCC)(H)3 +GBF C5 C(CCHH)(CCC)(H)2 +GBF C6 C(CCHH)(CCH)(H)2 +GBF C7 C(CCHH)(CCC)(H) +GBF C8 C(CCHH)(CH3)(CCH) +GBF C9 C(CCC)(H)3 +GBF C10 C(CCHH)(CCC)(H)2 +GBF C11 C(CCHH)(CCH)(H)2 +GBF C12 C(CCHH)(CCC)(H) +GBF C13 C(CH3)2(CCH) +GBF C14 C(CCC)(H)3 +GBF C15 C(CCC)(H)3 +GBF HHB H(CC[5a]2) +GBF HHC H(CC[5a]2) +GBF HHD H(CC[5a]2) +GBF HMA3 H(CC[5a]HH) +GBF HMA1 H(CC[5a]HH) +GBF HMA2 H(CC[5a]HH) +GBF HAA2 H(CC[5a]CH) +GBF HAA1 H(CC[5a]CH) +GBF HBA1 H(CCCH) +GBF HBA2 H(CCCH) +GBF HMB3 H(CC[5a]HH) +GBF HMB2 H(CC[5a]HH) +GBF HMB1 H(CC[5a]HH) +GBF HAB H(CC[5a]CH) +GBF H1 H(CC[5a]CH) +GBF HBB3 H(CCHH) +GBF HBB2 H(CCHH) +GBF H3 H(CCHH) +GBF HMC2 H(CC[5a]HH) +GBF HMC3 H(CC[5a]HH) +GBF HMC1 H(CC[5a]HH) +GBF HAC1 H(CC[5a]CH) +GBF H4 H(CC[5a]CH) +GBF HBC3 H(CCHH) +GBF HBC2 H(CCHH) +GBF HBC1 H(CCHH) +GBF HMD1 H(CC[5a]HH) +GBF HMD2 H(CC[5a]HH) +GBF HMD3 H(CC[5a]HH) +GBF HBD H(C[5]C[5]2C) +GBF HED1 H(CHHO) +GBF HED3 H(CHHO) +GBF HED2 H(CHHO) +GBF H12 H(CCHO) +GBF H11 H(CCHO) +GBF H2 H(CCC) +GBF H41 H(CCHH) +GBF H43 H(CCHH) +GBF H42 H(CCHH) +GBF H52 H(CCCH) +GBF H51 H(CCCH) +GBF H62 H(CCCH) +GBF H61 H(CCCH) +GBF H71 H(CCC) +GBF H92 H(CCHH) +GBF H93 H(CCHH) +GBF H91 H(CCHH) +GBF H102 H(CCCH) +GBF H101 H(CCCH) +GBF H111 H(CCCH) +GBF H112 H(CCCH) +GBF H121 H(CCC) +GBF H142 H(CCHH) +GBF H141 H(CCHH) +GBF H143 H(CCHH) +GBF H152 H(CCHH) +GBF H151 H(CCHH) +GBF H5 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +GBF MG NA SINGLE n 2.17 0.03 2.17 0.03 +GBF MG NB SINGLE n 2.0 0.02 2.0 0.02 +GBF MG NC SINGLE n 2.17 0.03 2.17 0.03 +GBF MG ND SINGLE n 2.0 0.02 2.0 0.02 +GBF CHA C1A DOUBLE n 1.456 0.0115 1.456 0.0115 +GBF CHA C4D SINGLE n 1.462 0.0200 1.462 0.0200 +GBF CHA CBD SINGLE n 1.493 0.0200 1.493 0.0200 +GBF CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +GBF CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 +GBF CHC C4B DOUBLE n 1.393 0.0200 1.393 0.0200 +GBF CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +GBF CHD C4C SINGLE n 1.393 0.0200 1.393 0.0200 +GBF CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +GBF NA C1A SINGLE y 1.385 0.0100 1.385 0.0100 +GBF NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +GBF C1A C2A SINGLE y 1.396 0.0200 1.396 0.0200 +GBF C2A C3A DOUBLE y 1.398 0.0134 1.398 0.0134 +GBF C2A CAA SINGLE n 1.501 0.0100 1.501 0.0100 +GBF C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +GBF C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +GBF CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +GBF CBA CGA SINGLE n 1.502 0.0100 1.502 0.0100 +GBF CGA O1A DOUBLE n 1.205 0.0181 1.205 0.0181 +GBF CGA O2A SINGLE n 1.343 0.0157 1.343 0.0157 +GBF O2A C1 SINGLE n 1.447 0.0143 1.447 0.0143 +GBF NB C1B DOUBLE y 1.350 0.0200 1.350 0.0200 +GBF NB C4B SINGLE y 1.350 0.0200 1.350 0.0200 +GBF C1B C2B SINGLE y 1.361 0.0165 1.361 0.0165 +GBF C2B C3B DOUBLE y 1.361 0.0149 1.361 0.0149 +GBF C2B CMB SINGLE n 1.501 0.0106 1.501 0.0106 +GBF C3B C4B SINGLE y 1.374 0.0147 1.374 0.0147 +GBF C3B CAB SINGLE n 1.502 0.0103 1.502 0.0103 +GBF CAB CBB SINGLE n 1.522 0.0170 1.522 0.0170 +GBF NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +GBF NC C4C SINGLE y 1.350 0.0200 1.350 0.0200 +GBF C1C C2C DOUBLE y 1.361 0.0165 1.361 0.0165 +GBF C2C C3C SINGLE y 1.361 0.0149 1.361 0.0149 +GBF C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +GBF C3C C4C DOUBLE y 1.374 0.0147 1.374 0.0147 +GBF C3C CAC SINGLE n 1.502 0.0103 1.502 0.0103 +GBF CAC CBC SINGLE n 1.522 0.0170 1.522 0.0170 +GBF ND C1D SINGLE y 1.388 0.0200 1.388 0.0200 +GBF ND C4D DOUBLE y 1.322 0.0200 1.322 0.0200 +GBF C1D C2D SINGLE y 1.403 0.0200 1.403 0.0200 +GBF C2D C3D DOUBLE y 1.421 0.0200 1.421 0.0200 +GBF C2D CMD SINGLE n 1.493 0.0100 1.493 0.0100 +GBF C3D C4D SINGLE y 1.408 0.0200 1.408 0.0200 +GBF C3D CAD SINGLE n 1.467 0.0164 1.467 0.0164 +GBF CAD OBD DOUBLE n 1.223 0.0100 1.223 0.0100 +GBF CAD CBD SINGLE n 1.530 0.0200 1.530 0.0200 +GBF CBD CGD SINGLE n 1.519 0.0196 1.519 0.0196 +GBF CGD O1D DOUBLE n 1.200 0.0109 1.200 0.0109 +GBF CGD O2D SINGLE n 1.331 0.0167 1.331 0.0167 +GBF O2D CED SINGLE n 1.449 0.0100 1.449 0.0100 +GBF C1 C2 SINGLE n 1.481 0.0200 1.481 0.0200 +GBF C2 C3 DOUBLE n 1.330 0.0100 1.330 0.0100 +GBF C3 C4 SINGLE n 1.506 0.0100 1.506 0.0100 +GBF C3 C5 SINGLE n 1.510 0.0101 1.510 0.0101 +GBF C5 C6 SINGLE n 1.530 0.0200 1.530 0.0200 +GBF C6 C7 SINGLE n 1.499 0.0144 1.499 0.0144 +GBF C7 C8 DOUBLE n 1.334 0.0100 1.334 0.0100 +GBF C8 C9 SINGLE n 1.506 0.0100 1.506 0.0100 +GBF C8 C10 SINGLE n 1.510 0.0101 1.510 0.0101 +GBF C10 C11 SINGLE n 1.530 0.0200 1.530 0.0200 +GBF C11 C12 SINGLE n 1.499 0.0144 1.499 0.0144 +GBF C12 C13 DOUBLE n 1.327 0.0100 1.327 0.0100 +GBF C13 C14 SINGLE n 1.497 0.0185 1.497 0.0185 +GBF C13 C15 SINGLE n 1.497 0.0185 1.497 0.0185 +GBF CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +GBF CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +GBF CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +GBF CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +GBF CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +GBF CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +GBF CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +GBF CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +GBF CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +GBF CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +GBF CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +GBF CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +GBF CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +GBF CAB HAB SINGLE n 1.092 0.0100 0.985 0.0107 +GBF CAB H1 SINGLE n 1.092 0.0100 0.985 0.0107 +GBF CBB HBB3 SINGLE n 1.092 0.0100 0.975 0.0134 +GBF CBB HBB2 SINGLE n 1.092 0.0100 0.975 0.0134 +GBF CBB H3 SINGLE n 1.092 0.0100 0.975 0.0134 +GBF CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +GBF CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +GBF CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +GBF CAC HAC1 SINGLE n 1.092 0.0100 0.985 0.0107 +GBF CAC H4 SINGLE n 1.092 0.0100 0.985 0.0107 +GBF CBC HBC3 SINGLE n 1.092 0.0100 0.975 0.0134 +GBF CBC HBC2 SINGLE n 1.092 0.0100 0.975 0.0134 +GBF CBC HBC1 SINGLE n 1.092 0.0100 0.975 0.0134 +GBF CMD HMD1 SINGLE n 1.092 0.0100 0.972 0.0113 +GBF CMD HMD2 SINGLE n 1.092 0.0100 0.972 0.0113 +GBF CMD HMD3 SINGLE n 1.092 0.0100 0.972 0.0113 +GBF CBD HBD SINGLE n 1.092 0.0100 0.986 0.0145 +GBF CED HED1 SINGLE n 1.092 0.0100 0.971 0.0163 +GBF CED HED3 SINGLE n 1.092 0.0100 0.971 0.0163 +GBF CED HED2 SINGLE n 1.092 0.0100 0.971 0.0163 +GBF C1 H12 SINGLE n 1.092 0.0100 0.982 0.0200 +GBF C1 H11 SINGLE n 1.092 0.0100 0.982 0.0200 +GBF C2 H2 SINGLE n 1.085 0.0150 0.943 0.0155 +GBF C4 H41 SINGLE n 1.092 0.0100 0.969 0.0191 +GBF C4 H43 SINGLE n 1.092 0.0100 0.969 0.0191 +GBF C4 H42 SINGLE n 1.092 0.0100 0.969 0.0191 +GBF C5 H52 SINGLE n 1.092 0.0100 0.979 0.0156 +GBF C5 H51 SINGLE n 1.092 0.0100 0.979 0.0156 +GBF C6 H62 SINGLE n 1.092 0.0100 0.978 0.0196 +GBF C6 H61 SINGLE n 1.092 0.0100 0.978 0.0196 +GBF C7 H71 SINGLE n 1.085 0.0150 0.949 0.0200 +GBF C9 H92 SINGLE n 1.092 0.0100 0.969 0.0191 +GBF C9 H93 SINGLE n 1.092 0.0100 0.969 0.0191 +GBF C9 H91 SINGLE n 1.092 0.0100 0.969 0.0191 +GBF C10 H102 SINGLE n 1.092 0.0100 0.979 0.0156 +GBF C10 H101 SINGLE n 1.092 0.0100 0.979 0.0156 +GBF C11 H111 SINGLE n 1.092 0.0100 0.978 0.0196 +GBF C11 H112 SINGLE n 1.092 0.0100 0.978 0.0196 +GBF C12 H121 SINGLE n 1.085 0.0150 0.949 0.0200 +GBF C14 H142 SINGLE n 1.092 0.0100 0.969 0.0191 +GBF C14 H141 SINGLE n 1.092 0.0100 0.969 0.0191 +GBF C14 H143 SINGLE n 1.092 0.0100 0.969 0.0191 +GBF C15 H152 SINGLE n 1.092 0.0100 0.969 0.0191 +GBF C15 H151 SINGLE n 1.092 0.0100 0.969 0.0191 +GBF C15 H5 SINGLE n 1.092 0.0100 0.969 0.0191 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +GBF MG NA C1A 126.7500 5.0 +GBF MG NA C4A 126.7500 5.0 +GBF MG NB C1B 127.3755 5.0 +GBF MG NB C4B 127.3755 5.0 +GBF MG NC C1C 127.3755 5.0 +GBF MG NC C4C 127.3755 5.0 +GBF MG ND C1D 127.2065 5.0 +GBF MG ND C4D 127.2065 5.0 +GBF C1A CHA C4D 127.812 3.00 +GBF C1A CHA CBD 123.255 3.00 +GBF C4D CHA CBD 108.933 1.50 +GBF C4A CHB C1B 124.237 3.00 +GBF C4A CHB HHB 117.882 3.00 +GBF C1B CHB HHB 117.882 3.00 +GBF C4B CHC C1C 124.237 3.00 +GBF C4B CHC HHC 117.882 3.00 +GBF C1C CHC HHC 117.882 3.00 +GBF C4C CHD C1D 124.237 3.00 +GBF C4C CHD HHD 117.882 3.00 +GBF C1D CHD HHD 117.882 3.00 +GBF C1A NA C4A 106.500 1.50 +GBF CHA C1A NA 124.109 3.00 +GBF CHA C1A C2A 127.088 3.00 +GBF NA C1A C2A 108.803 1.50 +GBF C1A C2A C3A 107.869 3.00 +GBF C1A C2A CAA 125.388 3.00 +GBF C3A C2A CAA 126.743 3.00 +GBF C2A C3A C4A 107.569 3.00 +GBF C2A C3A CMA 124.626 2.45 +GBF C4A C3A CMA 127.805 1.50 +GBF CHB C4A NA 122.493 3.00 +GBF CHB C4A C3A 128.248 3.00 +GBF NA C4A C3A 109.259 1.50 +GBF C3A CMA HMA3 109.572 1.50 +GBF C3A CMA HMA1 109.572 1.50 +GBF C3A CMA HMA2 109.572 1.50 +GBF HMA3 CMA HMA1 109.322 1.87 +GBF HMA3 CMA HMA2 109.322 1.87 +GBF HMA1 CMA HMA2 109.322 1.87 +GBF C2A CAA CBA 114.394 2.00 +GBF C2A CAA HAA2 109.035 1.50 +GBF C2A CAA HAA1 109.035 1.50 +GBF CBA CAA HAA2 108.631 1.50 +GBF CBA CAA HAA1 108.631 1.50 +GBF HAA2 CAA HAA1 107.419 2.31 +GBF CAA CBA CGA 113.785 2.65 +GBF CAA CBA HBA1 108.790 1.50 +GBF CAA CBA HBA2 108.790 1.50 +GBF CGA CBA HBA1 109.053 1.50 +GBF CGA CBA HBA2 109.053 1.50 +GBF HBA1 CBA HBA2 107.505 1.50 +GBF CBA CGA O1A 125.323 1.50 +GBF CBA CGA O2A 111.612 3.00 +GBF O1A CGA O2A 123.065 1.56 +GBF CGA O2A C1 116.186 3.00 +GBF C1B NB C4B 105.249 3.00 +GBF CHB C1B NB 122.751 3.00 +GBF CHB C1B C2B 128.506 3.00 +GBF NB C1B C2B 108.743 1.50 +GBF C1B C2B C3B 108.632 3.00 +GBF C1B C2B CMB 126.624 1.50 +GBF C3B C2B CMB 124.744 3.00 +GBF C2B C3B C4B 108.632 3.00 +GBF C2B C3B CAB 125.891 1.50 +GBF C4B C3B CAB 125.476 3.00 +GBF CHC C4B NB 122.751 3.00 +GBF CHC C4B C3B 128.506 3.00 +GBF NB C4B C3B 108.743 1.50 +GBF C2B CMB HMB3 109.572 1.50 +GBF C2B CMB HMB2 109.572 1.50 +GBF C2B CMB HMB1 109.572 1.50 +GBF HMB3 CMB HMB2 109.322 1.87 +GBF HMB3 CMB HMB1 109.322 1.87 +GBF HMB2 CMB HMB1 109.322 1.87 +GBF C3B CAB CBB 112.705 1.50 +GBF C3B CAB HAB 109.068 1.50 +GBF C3B CAB H1 109.068 1.50 +GBF CBB CAB HAB 108.996 1.50 +GBF CBB CAB H1 108.996 1.50 +GBF HAB CAB H1 107.849 1.50 +GBF CAB CBB HBB3 109.532 1.50 +GBF CAB CBB HBB2 109.532 1.50 +GBF CAB CBB H3 109.532 1.50 +GBF HBB3 CBB HBB2 109.323 2.47 +GBF HBB3 CBB H3 109.323 2.47 +GBF HBB2 CBB H3 109.323 2.47 +GBF C1C NC C4C 105.249 3.00 +GBF CHC C1C NC 122.751 3.00 +GBF CHC C1C C2C 128.506 3.00 +GBF NC C1C C2C 108.743 1.50 +GBF C1C C2C C3C 108.632 3.00 +GBF C1C C2C CMC 126.624 1.50 +GBF C3C C2C CMC 124.744 3.00 +GBF C2C C3C C4C 108.632 3.00 +GBF C2C C3C CAC 125.891 1.50 +GBF C4C C3C CAC 125.476 3.00 +GBF CHD C4C NC 122.751 3.00 +GBF CHD C4C C3C 128.506 3.00 +GBF NC C4C C3C 108.743 1.50 +GBF C2C CMC HMC2 109.572 1.50 +GBF C2C CMC HMC3 109.572 1.50 +GBF C2C CMC HMC1 109.572 1.50 +GBF HMC2 CMC HMC3 109.322 1.87 +GBF HMC2 CMC HMC1 109.322 1.87 +GBF HMC3 CMC HMC1 109.322 1.87 +GBF C3C CAC CBC 112.705 1.50 +GBF C3C CAC HAC1 109.068 1.50 +GBF C3C CAC H4 109.068 1.50 +GBF CBC CAC HAC1 108.996 1.50 +GBF CBC CAC H4 108.996 1.50 +GBF HAC1 CAC H4 107.849 1.50 +GBF CAC CBC HBC3 109.532 1.50 +GBF CAC CBC HBC2 109.532 1.50 +GBF CAC CBC HBC1 109.532 1.50 +GBF HBC3 CBC HBC2 109.323 2.47 +GBF HBC3 CBC HBC1 109.323 2.47 +GBF HBC2 CBC HBC1 109.323 2.47 +GBF C1D ND C4D 105.587 1.50 +GBF CHD C1D ND 122.485 3.00 +GBF CHD C1D C2D 128.239 3.00 +GBF ND C1D C2D 109.276 1.50 +GBF C1D C2D C3D 107.874 3.00 +GBF C1D C2D CMD 126.185 3.00 +GBF C3D C2D CMD 125.941 2.54 +GBF C2D C3D C4D 108.353 3.00 +GBF C2D C3D CAD 143.145 2.44 +GBF C4D C3D CAD 108.502 3.00 +GBF CHA C4D ND 138.251 3.00 +GBF CHA C4D C3D 112.839 3.00 +GBF ND C4D C3D 108.910 3.00 +GBF C2D CMD HMD1 109.553 1.50 +GBF C2D CMD HMD2 109.553 1.50 +GBF C2D CMD HMD3 109.553 1.50 +GBF HMD1 CMD HMD2 109.464 1.50 +GBF HMD1 CMD HMD3 109.464 1.50 +GBF HMD2 CMD HMD3 109.464 1.50 +GBF C3D CAD OBD 130.496 1.50 +GBF C3D CAD CBD 106.575 1.50 +GBF OBD CAD CBD 122.928 1.50 +GBF CHA CBD CAD 104.366 1.50 +GBF CHA CBD CGD 112.645 1.50 +GBF CHA CBD HBD 109.295 1.50 +GBF CAD CBD CGD 108.936 3.00 +GBF CAD CBD HBD 112.478 3.00 +GBF CGD CBD HBD 108.862 1.97 +GBF CBD CGD O1D 124.240 1.50 +GBF CBD CGD O2D 111.943 1.50 +GBF O1D CGD O2D 123.817 1.75 +GBF CGD O2D CED 116.110 1.50 +GBF O2D CED HED1 109.385 1.50 +GBF O2D CED HED3 109.385 1.50 +GBF O2D CED HED2 109.385 1.50 +GBF HED1 CED HED3 109.526 2.98 +GBF HED1 CED HED2 109.526 2.98 +GBF HED3 CED HED2 109.526 2.98 +GBF O2A C1 C2 109.743 3.00 +GBF O2A C1 H12 109.337 1.50 +GBF O2A C1 H11 109.337 1.50 +GBF C2 C1 H12 109.744 1.70 +GBF C2 C1 H11 109.744 1.70 +GBF H12 C1 H11 108.530 1.50 +GBF C1 C2 C3 126.687 1.50 +GBF C1 C2 H2 116.859 3.00 +GBF C3 C2 H2 116.454 1.50 +GBF C2 C3 C4 123.136 3.00 +GBF C2 C3 C5 121.464 3.00 +GBF C4 C3 C5 115.400 1.50 +GBF C3 C4 H41 109.593 1.50 +GBF C3 C4 H43 109.593 1.50 +GBF C3 C4 H42 109.593 1.50 +GBF H41 C4 H43 109.310 2.16 +GBF H41 C4 H42 109.310 2.16 +GBF H43 C4 H42 109.310 2.16 +GBF C3 C5 C6 113.569 3.00 +GBF C3 C5 H52 108.787 1.50 +GBF C3 C5 H51 108.787 1.50 +GBF C6 C5 H52 108.900 1.50 +GBF C6 C5 H51 108.900 1.50 +GBF H52 C5 H51 107.670 1.50 +GBF C5 C6 C7 112.257 3.00 +GBF C5 C6 H62 109.163 1.50 +GBF C5 C6 H61 109.163 1.50 +GBF C7 C6 H62 109.189 1.50 +GBF C7 C6 H61 109.189 1.50 +GBF H62 C6 H61 107.682 2.95 +GBF C6 C7 C8 128.138 1.50 +GBF C6 C7 H71 115.645 2.32 +GBF C8 C7 H71 116.218 1.50 +GBF C7 C8 C9 123.875 1.50 +GBF C7 C8 C10 121.019 1.50 +GBF C9 C8 C10 115.106 1.50 +GBF C8 C9 H92 109.593 1.50 +GBF C8 C9 H93 109.593 1.50 +GBF C8 C9 H91 109.593 1.50 +GBF H92 C9 H93 109.310 2.16 +GBF H92 C9 H91 109.310 2.16 +GBF H93 C9 H91 109.310 2.16 +GBF C8 C10 C11 113.569 3.00 +GBF C8 C10 H102 108.787 1.50 +GBF C8 C10 H101 108.787 1.50 +GBF C11 C10 H102 108.900 1.50 +GBF C11 C10 H101 108.900 1.50 +GBF H102 C10 H101 107.670 1.50 +GBF C10 C11 C12 112.257 3.00 +GBF C10 C11 H111 109.163 1.50 +GBF C10 C11 H112 109.163 1.50 +GBF C12 C11 H111 109.189 1.50 +GBF C12 C11 H112 109.189 1.50 +GBF H111 C11 H112 107.682 2.95 +GBF C11 C12 C13 128.168 1.83 +GBF C11 C12 H121 115.670 2.32 +GBF C13 C12 H121 116.162 1.50 +GBF C12 C13 C14 122.695 2.79 +GBF C12 C13 C15 122.691 2.79 +GBF C14 C13 C15 114.605 1.50 +GBF C13 C14 H142 109.631 1.50 +GBF C13 C14 H141 109.631 1.50 +GBF C13 C14 H143 109.631 1.50 +GBF H142 C14 H141 109.310 2.16 +GBF H142 C14 H143 109.310 2.16 +GBF H141 C14 H143 109.310 2.16 +GBF C13 C15 H152 109.631 1.50 +GBF C13 C15 H151 109.631 1.50 +GBF C13 C15 H5 109.631 1.50 +GBF H152 C15 H151 109.310 2.16 +GBF H152 C15 H5 109.310 2.16 +GBF H151 C15 H5 109.310 2.16 +GBF NC MG NB 90.17 9.81 +GBF NC MG ND 90.17 9.81 +GBF NC MG NA 158.22 14.46 +GBF NB MG ND 119.95 10.64 +GBF NB MG NA 90.17 9.81 +GBF ND MG NA 90.17 9.81 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +GBF sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 1 +GBF sp2_sp3_1 C1A CHA CBD CGD -60.000 20.0 6 +GBF sp2_sp2_2 NA C1A CHA C4D 180.000 5.0 2 +GBF sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +GBF sp2_sp3_2 O1A CGA CBA CAA 120.000 20.0 6 +GBF sp2_sp2_3 CBA CGA O2A C1 180.000 5.0 2 +GBF sp2_sp3_3 C2 C1 O2A CGA 180.000 20.0 3 +GBF const_0 CHB C1B NB C4B 180.000 0.0 1 +GBF const_1 CHC C4B NB C1B 180.000 0.0 1 +GBF const_2 CHB C1B C2B CMB 0.000 0.0 1 +GBF const_3 CMB C2B C3B CAB 0.000 0.0 1 +GBF sp2_sp3_4 C1B C2B CMB HMB3 150.000 20.0 6 +GBF const_4 CAB C3B C4B CHC 0.000 0.0 1 +GBF sp2_sp3_5 C2B C3B CAB CBB -90.000 20.0 6 +GBF sp2_sp2_4 NB C1B CHB C4A 0.000 5.0 2 +GBF sp2_sp2_5 NA C4A CHB C1B 0.000 5.0 2 +GBF sp3_sp3_2 C3B CAB CBB HBB3 180.000 10.0 3 +GBF const_5 CHC C1C NC C4C 180.000 0.0 1 +GBF const_6 CHD C4C NC C1C 180.000 0.0 1 +GBF const_7 CHC C1C C2C CMC 0.000 0.0 1 +GBF const_8 CMC C2C C3C CAC 0.000 0.0 1 +GBF sp2_sp3_6 C1C C2C CMC HMC2 150.000 20.0 6 +GBF const_9 CAC C3C C4C CHD 0.000 0.0 1 +GBF sp2_sp3_7 C2C C3C CAC CBC -90.000 20.0 6 +GBF sp3_sp3_3 C3C CAC CBC HBC3 180.000 10.0 3 +GBF sp2_sp2_6 NB C4B CHC C1C 0.000 5.0 2 +GBF sp2_sp2_7 NC C1C CHC C4B 0.000 5.0 2 +GBF const_10 CHD C1D ND C4D 180.000 0.0 1 +GBF const_11 CHA C4D ND C1D 180.000 0.0 1 +GBF const_12 CHD C1D C2D CMD 0.000 0.0 1 +GBF const_13 CMD C2D C3D C4D 180.000 0.0 1 +GBF sp2_sp3_8 C1D C2D CMD HMD1 150.000 20.0 6 +GBF const_14 C2D C3D C4D CHA 180.000 0.0 1 +GBF sp2_sp2_8 C2D C3D CAD OBD 0.000 5.0 1 +GBF sp2_sp3_9 OBD CAD CBD CGD -60.000 20.0 6 +GBF sp2_sp3_10 O1D CGD CBD CHA 0.000 20.0 6 +GBF sp2_sp2_9 NC C4C CHD C1D 0.000 5.0 2 +GBF sp2_sp2_10 ND C1D CHD C4C 0.000 5.0 2 +GBF sp2_sp2_11 O1D CGD O2D CED 0.000 5.0 2 +GBF sp2_sp3_11 HED1 CED O2D CGD -60.000 20.0 3 +GBF sp2_sp3_12 C3 C2 C1 O2A 120.000 20.0 6 +GBF sp2_sp2_12 C1 C2 C3 C4 0.000 5.0 2 +GBF sp2_sp3_13 C2 C3 C4 H41 0.000 20.0 6 +GBF sp2_sp3_14 C2 C3 C5 C6 120.000 20.0 6 +GBF sp3_sp3_4 C3 C5 C6 C7 180.000 10.0 3 +GBF sp2_sp3_15 C8 C7 C6 C5 120.000 20.0 6 +GBF const_15 CHA C1A NA C4A 180.000 0.0 1 +GBF const_16 CHB C4A NA C1A 180.000 0.0 1 +GBF sp2_sp2_13 C6 C7 C8 C9 0.000 5.0 2 +GBF sp2_sp3_16 C7 C8 C9 H92 0.000 20.0 6 +GBF sp2_sp3_17 C7 C8 C10 C11 120.000 20.0 6 +GBF sp3_sp3_5 C8 C10 C11 C12 180.000 10.0 3 +GBF sp2_sp3_18 C13 C12 C11 C10 120.000 20.0 6 +GBF sp2_sp2_14 C11 C12 C13 C14 180.000 5.0 2 +GBF sp2_sp3_19 C12 C13 C14 H142 0.000 20.0 6 +GBF sp2_sp3_20 C12 C13 C15 H152 0.000 20.0 6 +GBF const_17 CHA C1A C2A CAA 0.000 0.0 1 +GBF sp2_sp3_21 C1A C2A CAA CBA -90.000 20.0 6 +GBF const_18 CAA C2A C3A CMA 0.000 0.0 1 +GBF const_19 CMA C3A C4A CHB 0.000 0.0 1 +GBF sp2_sp3_22 C2A C3A CMA HMA3 150.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +GBF chir_1 CBD CGD CAD CHA negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +GBF plan-18 MG 0.060 +GBF plan-18 NA 0.060 +GBF plan-18 C1A 0.060 +GBF plan-18 C4A 0.060 +GBF plan-19 MG 0.060 +GBF plan-19 NB 0.060 +GBF plan-19 C1B 0.060 +GBF plan-19 C4B 0.060 +GBF plan-20 MG 0.060 +GBF plan-20 NC 0.060 +GBF plan-20 C1C 0.060 +GBF plan-20 C4C 0.060 +GBF plan-21 MG 0.060 +GBF plan-21 ND 0.060 +GBF plan-21 C1D 0.060 +GBF plan-21 C4D 0.060 +GBF plan-1 C1B 0.020 +GBF plan-1 C2B 0.020 +GBF plan-1 C3B 0.020 +GBF plan-1 C4B 0.020 +GBF plan-1 CAB 0.020 +GBF plan-1 CHB 0.020 +GBF plan-1 CHC 0.020 +GBF plan-1 CMB 0.020 +GBF plan-1 NB 0.020 +GBF plan-2 C1C 0.020 +GBF plan-2 C2C 0.020 +GBF plan-2 C3C 0.020 +GBF plan-2 C4C 0.020 +GBF plan-2 CAC 0.020 +GBF plan-2 CHC 0.020 +GBF plan-2 CHD 0.020 +GBF plan-2 CMC 0.020 +GBF plan-2 NC 0.020 +GBF plan-3 C1D 0.020 +GBF plan-3 C2D 0.020 +GBF plan-3 C3D 0.020 +GBF plan-3 C4D 0.020 +GBF plan-3 CAD 0.020 +GBF plan-3 CHA 0.020 +GBF plan-3 CHD 0.020 +GBF plan-3 CMD 0.020 +GBF plan-3 ND 0.020 +GBF plan-4 C1A 0.020 +GBF plan-4 C2A 0.020 +GBF plan-4 C3A 0.020 +GBF plan-4 C4A 0.020 +GBF plan-4 CAA 0.020 +GBF plan-4 CHA 0.020 +GBF plan-4 CHB 0.020 +GBF plan-4 CMA 0.020 +GBF plan-4 NA 0.020 +GBF plan-5 C1A 0.020 +GBF plan-5 C4D 0.020 +GBF plan-5 CBD 0.020 +GBF plan-5 CHA 0.020 +GBF plan-6 C1B 0.020 +GBF plan-6 C4A 0.020 +GBF plan-6 CHB 0.020 +GBF plan-6 HHB 0.020 +GBF plan-7 C1C 0.020 +GBF plan-7 C4B 0.020 +GBF plan-7 CHC 0.020 +GBF plan-7 HHC 0.020 +GBF plan-8 C1D 0.020 +GBF plan-8 C4C 0.020 +GBF plan-8 CHD 0.020 +GBF plan-8 HHD 0.020 +GBF plan-9 CBA 0.020 +GBF plan-9 CGA 0.020 +GBF plan-9 O1A 0.020 +GBF plan-9 O2A 0.020 +GBF plan-10 C3D 0.020 +GBF plan-10 CAD 0.020 +GBF plan-10 CBD 0.020 +GBF plan-10 OBD 0.020 +GBF plan-11 CBD 0.020 +GBF plan-11 CGD 0.020 +GBF plan-11 O1D 0.020 +GBF plan-11 O2D 0.020 +GBF plan-12 C1 0.020 +GBF plan-12 C2 0.020 +GBF plan-12 C3 0.020 +GBF plan-12 H2 0.020 +GBF plan-13 C2 0.020 +GBF plan-13 C3 0.020 +GBF plan-13 C4 0.020 +GBF plan-13 C5 0.020 +GBF plan-14 C6 0.020 +GBF plan-14 C7 0.020 +GBF plan-14 C8 0.020 +GBF plan-14 H71 0.020 +GBF plan-15 C10 0.020 +GBF plan-15 C7 0.020 +GBF plan-15 C8 0.020 +GBF plan-15 C9 0.020 +GBF plan-16 C11 0.020 +GBF plan-16 C12 0.020 +GBF plan-16 C13 0.020 +GBF plan-16 H121 0.020 +GBF plan-17 C12 0.020 +GBF plan-17 C13 0.020 +GBF plan-17 C14 0.020 +GBF plan-17 C15 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +GBF ring-1 CHA NO +GBF ring-1 C3D NO +GBF ring-1 C4D NO +GBF ring-1 CAD NO +GBF ring-1 CBD NO +GBF ring-2 NB YES +GBF ring-2 C1B YES +GBF ring-2 C2B YES +GBF ring-2 C3B YES +GBF ring-2 C4B YES +GBF ring-3 NC YES +GBF ring-3 C1C YES +GBF ring-3 C2C YES +GBF ring-3 C3C YES +GBF ring-3 C4C YES +GBF ring-4 ND YES +GBF ring-4 C1D YES +GBF ring-4 C2D YES +GBF ring-4 C3D YES +GBF ring-4 C4D YES +GBF ring-5 NA YES +GBF ring-5 C1A YES +GBF ring-5 C2A YES +GBF ring-5 C3A YES +GBF ring-5 C4A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GBF acedrg 311 'dictionary generator' +GBF 'acedrg_database' 12 'data source' +GBF rdkit 2019.09.1 'Chemoinformatics tool' +GBF servalcat 0.4.93 'optimization tool' +GBF metalCoord 0.1.63 'metal coordination analysis' diff --git a/g/GCR.cif b/g/GCR.cif new file mode 100644 index 000000000..7ab0c58d4 --- /dev/null +++ b/g/GCR.cif @@ -0,0 +1,671 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +GCR GCR GALLICHROME NON-POLYMER 94 50 . + +data_comp_GCR +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +GCR GA GA GA GA 3.00 -0.708 3.663 1.003 +GCR C1 C1 C C 0 3.782 -0.959 -1.022 +GCR C2 C2 C C 0 -0.027 -3.926 2.381 +GCR C3 C3 C C 0 1.433 1.644 1.657 +GCR C4 C4 C C 0 0.846 -1.146 -3.251 +GCR C5 C5 C C 0 2.581 -4.291 0.288 +GCR C6 C6 C C 0 -0.344 5.340 -0.957 +GCR C7 C7 C C 0 -1.219 -0.808 -0.730 +GCR C8 C8 C C 0 -2.851 -3.743 0.558 +GCR C9 C9 C C 0 -2.007 3.315 3.130 +GCR C10 C10 C CH1 0 2.709 -0.111 -1.737 +GCR C11 C11 C CH1 0 0.272 -4.977 1.298 +GCR C13 C13 C CH1 0 -0.406 -0.257 -3.075 +GCR C14 C14 C CH2 0 2.218 -2.871 -0.141 +GCR C16 C16 C CH1 0 -2.410 -1.276 0.122 +GCR C17 C17 C CH2 0 -2.616 -3.677 2.065 +GCR C18 C18 C CH2 0 3.243 1.244 -2.257 +GCR C21 C21 C CH2 0 -0.204 1.259 -2.909 +GCR C24 C24 C CH2 0 -3.672 -0.396 0.067 +GCR C25 C25 C CH2 0 2.978 2.549 -1.461 +GCR C27 C27 C CH2 0 -1.422 2.190 -2.985 +GCR C29 C29 C CH2 0 -3.526 1.114 0.345 +GCR C30 C30 C CH2 0 3.172 2.644 0.071 +GCR C32 C32 C CH2 0 -1.153 3.690 -2.701 +GCR C34 C34 C CH2 0 -3.344 1.606 1.806 +GCR C35 C35 C CH3 0 -0.412 6.562 -1.862 +GCR C36 C36 C CH3 0 2.248 0.451 2.125 +GCR C37 C37 C CH3 0 -2.356 2.765 4.502 +GCR C38 C38 C CH2 0 -0.252 -6.358 1.701 +GCR N1 N1 N NH1 0 2.106 -0.898 -2.810 +GCR N2 N2 N NH1 0 1.695 -5.070 0.964 +GCR N3 N3 N NH1 0 -1.335 -0.787 -2.076 +GCR N4 N4 N NH1 0 -2.768 -2.643 -0.246 +GCR N5 N5 N NH0 0 1.921 2.596 0.839 +GCR N6 N6 N NH0 0 -0.703 4.101 -1.361 +GCR N7 N7 N NH1 0 3.433 -2.068 -0.341 +GCR N8 N8 N NH0 0 -2.556 2.834 1.994 +GCR N9 N9 N NH1 0 -1.259 -3.398 2.553 +GCR O1 O1 O O 0 4.977 -0.628 -1.085 +GCR O2 O2 O O 0 0.910 -3.583 3.114 +GCR O3 O3 O O 0 0.269 1.756 2.018 +GCR O4 O4 O O 0 0.642 -2.207 -3.857 +GCR O5 O5 O O 0 3.706 -4.729 -0.014 +GCR O6 O6 O O 0 0.059 5.462 0.202 +GCR O7 O7 O O 0 -0.191 -0.476 -0.136 +GCR O8 O8 O O 0 -1.162 4.205 3.017 +GCR O10 O10 O OC -1 1.254 3.714 0.701 +GCR O11 O11 O OC -1 -0.669 3.130 -0.485 +GCR O14 O14 O OC -1 -2.407 3.526 0.904 +GCR O17 O17 O O 0 -3.124 -4.854 0.073 +GCR O18 O18 O OH1 0 0.381 -6.830 2.881 +GCR H10 H10 H H 0 1.998 0.077 -1.074 +GCR H11 H11 H H 0 -0.194 -4.697 0.463 +GCR H13 H13 H H 0 -0.894 -0.351 -3.938 +GCR H141 H141 H H 0 1.663 -2.447 0.547 +GCR H142 H142 H H 0 1.704 -2.912 -0.976 +GCR H16 H16 H H 0 -2.100 -1.276 1.063 +GCR H171 H171 H H 0 -2.903 -4.538 2.443 +GCR H172 H172 H H 0 -3.225 -3.002 2.437 +GCR H181 H181 H H 0 2.867 1.379 -3.152 +GCR H182 H182 H H 0 4.209 1.171 -2.382 +GCR H211 H211 H H 0 0.441 1.552 -3.587 +GCR H212 H212 H H 0 0.212 1.399 -2.045 +GCR H241 H241 H H 0 -4.318 -0.759 0.709 +GCR H242 H242 H H 0 -4.069 -0.498 -0.823 +GCR H251 H251 H H 0 2.059 2.831 -1.655 +GCR H252 H252 H H 0 3.541 3.248 -1.860 +GCR H271 H271 H H 0 -2.104 1.876 -2.355 +GCR H272 H272 H H 0 -1.813 2.118 -3.883 +GCR H291 H291 H H 0 -4.320 1.564 -0.019 +GCR H292 H292 H H 0 -2.770 1.444 -0.181 +GCR H301 H301 H H 0 3.620 3.478 0.264 +GCR H302 H302 H H 0 3.758 1.934 0.350 +GCR H321 H321 H H 0 -1.970 4.165 -2.899 +GCR H322 H322 H H 0 -0.494 3.985 -3.343 +GCR H341 H341 H H 0 -2.926 0.894 2.307 +GCR H342 H342 H H 0 -4.221 1.746 2.183 +GCR H351 H351 H H 0 0.174 6.436 -2.624 +GCR H352 H352 H H 0 -0.127 7.345 -1.368 +GCR H353 H353 H H 0 -1.323 6.692 -2.167 +GCR H361 H361 H H 0 2.425 -0.132 1.376 +GCR H362 H362 H H 0 1.750 -0.036 2.799 +GCR H363 H363 H H 0 3.085 0.758 2.504 +GCR H371 H371 H H 0 -3.315 2.805 4.635 +GCR H372 H372 H H 0 -1.918 3.298 5.183 +GCR H373 H373 H H 0 -2.053 1.847 4.572 +GCR H381 H381 H H 0 -0.088 -6.993 0.970 +GCR H382 H382 H H 0 -1.221 -6.314 1.849 +GCR HN1 HN1 H H 0 2.665 -1.320 -3.334 +GCR HN2 HN2 H H 0 2.082 -5.784 1.290 +GCR HN3 HN3 H H 0 -2.070 -1.138 -2.386 +GCR HN4 HN4 H H 0 -2.962 -2.802 -1.082 +GCR HN7 HN7 H H 0 4.122 -2.387 0.119 +GCR HN9 HN9 H H 0 -1.251 -2.699 3.099 +GCR H18 H18 H H 0 0.065 -7.592 3.069 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GCR C1 C(CCHN)(NCH)(O) +GCR C2 C(CCHN)(NCH)(O) +GCR C3 C(CH3)(NCO)(O) +GCR C4 C(CCHN)(NCH)(O) +GCR C5 C(CHHN)(NCH)(O) +GCR C6 C(CH3)(NCO)(O) +GCR C7 C(CCHN)(NCH)(O) +GCR C8 C(CHHN)(NCH)(O) +GCR C9 C(CH3)(NCO)(O) +GCR C10 C(CCHH)(CNO)(NCH)(H) +GCR C11 C(CHHO)(CNO)(NCH)(H) +GCR C13 C(CCHH)(CNO)(NCH)(H) +GCR C14 C(CNO)(NCH)(H)2 +GCR C16 C(CCHH)(CNO)(NCH)(H) +GCR C17 C(CNO)(NCH)(H)2 +GCR C18 C(CCHH)(CCHN)(H)2 +GCR C21 C(CCHH)(CCHN)(H)2 +GCR C24 C(CCHH)(CCHN)(H)2 +GCR C25 C(CCHH)(CHHN)(H)2 +GCR C27 C(CCHH)(CHHN)(H)2 +GCR C29 C(CCHH)(CHHN)(H)2 +GCR C30 C(CCHH)(NCO)(H)2 +GCR C32 C(CCHH)(NCO)(H)2 +GCR C34 C(CCHH)(NCO)(H)2 +GCR C35 C(CNO)(H)3 +GCR C36 C(CNO)(H)3 +GCR C37 C(CNO)(H)3 +GCR C38 C(CCHN)(OH)(H)2 +GCR N1 N(CCCH)(CCO)(H) +GCR N2 N(CCCH)(CCO)(H) +GCR N3 N(CCCH)(CCO)(H) +GCR N4 N(CCCH)(CCO)(H) +GCR N5 N(CCHH)(CCO)(O) +GCR N6 N(CCHH)(CCO)(O) +GCR N7 N(CCHH)(CCO)(H) +GCR N8 N(CCHH)(CCO)(O) +GCR N9 N(CCHH)(CCO)(H) +GCR O1 O(CCN) +GCR O2 O(CCN) +GCR O3 O(CCN) +GCR O4 O(CCN) +GCR O5 O(CCN) +GCR O6 O(CCN) +GCR O7 O(CCN) +GCR O8 O(CCN) +GCR O10 O(NCC) +GCR O11 O(NCC) +GCR O14 O(NCC) +GCR O17 O(CCN) +GCR O18 O(CCHH)(H) +GCR H10 H(CCCN) +GCR H11 H(CCCN) +GCR H13 H(CCCN) +GCR H141 H(CCHN) +GCR H142 H(CCHN) +GCR H16 H(CCCN) +GCR H171 H(CCHN) +GCR H172 H(CCHN) +GCR H181 H(CCCH) +GCR H182 H(CCCH) +GCR H211 H(CCCH) +GCR H212 H(CCCH) +GCR H241 H(CCCH) +GCR H242 H(CCCH) +GCR H251 H(CCCH) +GCR H252 H(CCCH) +GCR H271 H(CCCH) +GCR H272 H(CCCH) +GCR H291 H(CCCH) +GCR H292 H(CCCH) +GCR H301 H(CCHN) +GCR H302 H(CCHN) +GCR H321 H(CCHN) +GCR H322 H(CCHN) +GCR H341 H(CCHN) +GCR H342 H(CCHN) +GCR H351 H(CCHH) +GCR H352 H(CCHH) +GCR H353 H(CCHH) +GCR H361 H(CCHH) +GCR H362 H(CCHH) +GCR H363 H(CCHH) +GCR H371 H(CCHH) +GCR H372 H(CCHH) +GCR H373 H(CCHH) +GCR H381 H(CCHO) +GCR H382 H(CCHO) +GCR HN1 H(NCC) +GCR HN2 H(NCC) +GCR HN3 H(NCC) +GCR HN4 H(NCC) +GCR HN7 H(NCC) +GCR HN9 H(NCC) +GCR H18 H(OC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +GCR GA O3 SINGLE n 1.88 0.2 1.88 0.2 +GCR GA O6 SINGLE n 1.88 0.2 1.88 0.2 +GCR GA O8 SINGLE n 1.88 0.2 1.88 0.2 +GCR GA O10 SINGLE n 1.900 0.04 1.900 0.04 +GCR GA O11 SINGLE n 1.88 0.2 1.88 0.2 +GCR GA O14 SINGLE n 1.88 0.2 1.88 0.2 +GCR C1 C10 SINGLE n 1.529 0.0100 1.529 0.0100 +GCR C1 N7 SINGLE n 1.328 0.0141 1.328 0.0141 +GCR C1 O1 DOUBLE n 1.235 0.0159 1.235 0.0159 +GCR C2 C11 SINGLE n 1.529 0.0100 1.529 0.0100 +GCR C2 N9 SINGLE n 1.328 0.0141 1.328 0.0141 +GCR C2 O2 DOUBLE n 1.235 0.0159 1.235 0.0159 +GCR C3 C36 SINGLE n 1.503 0.0198 1.503 0.0198 +GCR C3 N5 SINGLE n 1.336 0.0134 1.336 0.0134 +GCR C3 O3 DOUBLE n 1.229 0.0152 1.229 0.0152 +GCR C4 C13 SINGLE n 1.529 0.0100 1.529 0.0100 +GCR C4 N1 SINGLE n 1.338 0.0100 1.338 0.0100 +GCR C4 O4 DOUBLE n 1.235 0.0159 1.235 0.0159 +GCR C5 C14 SINGLE n 1.515 0.0118 1.515 0.0118 +GCR C5 N2 SINGLE n 1.339 0.0146 1.339 0.0146 +GCR C5 O5 DOUBLE n 1.238 0.0200 1.238 0.0200 +GCR C6 C35 SINGLE n 1.503 0.0198 1.503 0.0198 +GCR C6 N6 SINGLE n 1.336 0.0134 1.336 0.0134 +GCR C6 O6 DOUBLE n 1.229 0.0152 1.229 0.0152 +GCR C7 C16 SINGLE n 1.529 0.0100 1.529 0.0100 +GCR C7 N3 SINGLE n 1.338 0.0100 1.338 0.0100 +GCR C7 O7 DOUBLE n 1.235 0.0159 1.235 0.0159 +GCR C8 C17 SINGLE n 1.515 0.0118 1.515 0.0118 +GCR C8 N4 SINGLE n 1.339 0.0146 1.339 0.0146 +GCR C8 O17 DOUBLE n 1.238 0.0200 1.238 0.0200 +GCR C9 C37 SINGLE n 1.503 0.0198 1.503 0.0198 +GCR C9 N8 SINGLE n 1.336 0.0134 1.336 0.0134 +GCR C9 O8 DOUBLE n 1.229 0.0152 1.229 0.0152 +GCR C10 C18 SINGLE n 1.532 0.0105 1.532 0.0105 +GCR C10 N1 SINGLE n 1.451 0.0100 1.451 0.0100 +GCR C11 C38 SINGLE n 1.525 0.0114 1.525 0.0114 +GCR C11 N2 SINGLE n 1.455 0.0100 1.455 0.0100 +GCR C13 C21 SINGLE n 1.532 0.0105 1.532 0.0105 +GCR C13 N3 SINGLE n 1.451 0.0100 1.451 0.0100 +GCR C14 N7 SINGLE n 1.459 0.0116 1.459 0.0116 +GCR C16 C24 SINGLE n 1.532 0.0105 1.532 0.0105 +GCR C16 N4 SINGLE n 1.451 0.0100 1.451 0.0100 +GCR C17 N9 SINGLE n 1.459 0.0116 1.459 0.0116 +GCR C18 C25 SINGLE n 1.520 0.0200 1.520 0.0200 +GCR C21 C27 SINGLE n 1.520 0.0200 1.520 0.0200 +GCR C24 C29 SINGLE n 1.520 0.0200 1.520 0.0200 +GCR C25 C30 SINGLE n 1.521 0.0200 1.521 0.0200 +GCR C27 C32 SINGLE n 1.521 0.0200 1.521 0.0200 +GCR C29 C34 SINGLE n 1.521 0.0200 1.521 0.0200 +GCR C30 N5 SINGLE n 1.455 0.0111 1.455 0.0111 +GCR C32 N6 SINGLE n 1.455 0.0111 1.455 0.0111 +GCR C34 N8 SINGLE n 1.455 0.0111 1.455 0.0111 +GCR C38 O18 SINGLE n 1.419 0.0157 1.419 0.0157 +GCR N5 O10 SINGLE n 1.298 0.0200 1.298 0.0200 +GCR N6 O11 SINGLE n 1.298 0.0200 1.298 0.0200 +GCR N8 O14 SINGLE n 1.298 0.0200 1.298 0.0200 +GCR C10 H10 SINGLE n 1.092 0.0100 0.995 0.0153 +GCR C11 H11 SINGLE n 1.092 0.0100 0.999 0.0200 +GCR C13 H13 SINGLE n 1.092 0.0100 0.995 0.0153 +GCR C14 H141 SINGLE n 1.092 0.0100 0.982 0.0200 +GCR C14 H142 SINGLE n 1.092 0.0100 0.982 0.0200 +GCR C16 H16 SINGLE n 1.092 0.0100 0.995 0.0153 +GCR C17 H171 SINGLE n 1.092 0.0100 0.982 0.0200 +GCR C17 H172 SINGLE n 1.092 0.0100 0.982 0.0200 +GCR C18 H181 SINGLE n 1.092 0.0100 0.980 0.0200 +GCR C18 H182 SINGLE n 1.092 0.0100 0.980 0.0200 +GCR C21 H211 SINGLE n 1.092 0.0100 0.980 0.0200 +GCR C21 H212 SINGLE n 1.092 0.0100 0.980 0.0200 +GCR C24 H241 SINGLE n 1.092 0.0100 0.980 0.0200 +GCR C24 H242 SINGLE n 1.092 0.0100 0.980 0.0200 +GCR C25 H251 SINGLE n 1.092 0.0100 0.982 0.0161 +GCR C25 H252 SINGLE n 1.092 0.0100 0.982 0.0161 +GCR C27 H271 SINGLE n 1.092 0.0100 0.982 0.0161 +GCR C27 H272 SINGLE n 1.092 0.0100 0.982 0.0161 +GCR C29 H291 SINGLE n 1.092 0.0100 0.982 0.0161 +GCR C29 H292 SINGLE n 1.092 0.0100 0.982 0.0161 +GCR C30 H301 SINGLE n 1.092 0.0100 0.965 0.0200 +GCR C30 H302 SINGLE n 1.092 0.0100 0.965 0.0200 +GCR C32 H321 SINGLE n 1.092 0.0100 0.965 0.0200 +GCR C32 H322 SINGLE n 1.092 0.0100 0.965 0.0200 +GCR C34 H341 SINGLE n 1.092 0.0100 0.965 0.0200 +GCR C34 H342 SINGLE n 1.092 0.0100 0.965 0.0200 +GCR C35 H351 SINGLE n 1.092 0.0100 0.969 0.0173 +GCR C35 H352 SINGLE n 1.092 0.0100 0.969 0.0173 +GCR C35 H353 SINGLE n 1.092 0.0100 0.969 0.0173 +GCR C36 H361 SINGLE n 1.092 0.0100 0.969 0.0173 +GCR C36 H362 SINGLE n 1.092 0.0100 0.969 0.0173 +GCR C36 H363 SINGLE n 1.092 0.0100 0.969 0.0173 +GCR C37 H371 SINGLE n 1.092 0.0100 0.969 0.0173 +GCR C37 H372 SINGLE n 1.092 0.0100 0.969 0.0173 +GCR C37 H373 SINGLE n 1.092 0.0100 0.969 0.0173 +GCR C38 H381 SINGLE n 1.092 0.0100 0.983 0.0200 +GCR C38 H382 SINGLE n 1.092 0.0100 0.983 0.0200 +GCR N1 HN1 SINGLE n 1.013 0.0120 0.872 0.0200 +GCR N2 HN2 SINGLE n 1.013 0.0120 0.872 0.0200 +GCR N3 HN3 SINGLE n 1.013 0.0120 0.872 0.0200 +GCR N4 HN4 SINGLE n 1.013 0.0120 0.872 0.0200 +GCR N7 HN7 SINGLE n 1.013 0.0120 0.885 0.0200 +GCR N9 HN9 SINGLE n 1.013 0.0120 0.885 0.0200 +GCR O18 H18 SINGLE n 0.972 0.0180 0.846 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +GCR GA O3 C3 109.47 5.0 +GCR GA O6 C6 109.47 5.0 +GCR GA O8 C9 109.47 5.0 +GCR GA O10 N5 109.47 5.0 +GCR GA O11 N6 109.47 5.0 +GCR GA O14 N8 109.47 5.0 +GCR C10 C1 N7 116.969 1.50 +GCR C10 C1 O1 120.287 1.57 +GCR N7 C1 O1 122.744 1.50 +GCR C11 C2 N9 116.387 2.13 +GCR C11 C2 O2 120.615 1.77 +GCR N9 C2 O2 122.998 1.50 +GCR C36 C3 N5 115.369 3.00 +GCR C36 C3 O3 122.227 1.50 +GCR N5 C3 O3 122.404 1.73 +GCR C13 C4 N1 116.628 2.03 +GCR C13 C4 O4 120.475 1.57 +GCR N1 C4 O4 122.897 1.50 +GCR C14 C5 N2 115.555 2.01 +GCR C14 C5 O5 120.941 1.56 +GCR N2 C5 O5 123.504 1.50 +GCR C35 C6 N6 115.369 3.00 +GCR C35 C6 O6 122.227 1.50 +GCR N6 C6 O6 122.404 1.73 +GCR C16 C7 N3 116.628 2.03 +GCR C16 C7 O7 120.475 1.57 +GCR N3 C7 O7 122.897 1.50 +GCR C17 C8 N4 115.555 2.01 +GCR C17 C8 O17 120.941 1.56 +GCR N4 C8 O17 123.504 1.50 +GCR C37 C9 N8 115.369 3.00 +GCR C37 C9 O8 122.227 1.50 +GCR N8 C9 O8 122.404 1.73 +GCR C1 C10 C18 110.499 3.00 +GCR C1 C10 N1 111.523 3.00 +GCR C1 C10 H10 107.861 1.50 +GCR C18 C10 N1 110.740 2.58 +GCR C18 C10 H10 108.286 1.50 +GCR N1 C10 H10 107.845 1.50 +GCR C2 C11 C38 110.313 2.56 +GCR C2 C11 N2 111.760 3.00 +GCR C2 C11 H11 108.157 1.50 +GCR C38 C11 N2 111.304 2.34 +GCR C38 C11 H11 108.781 1.50 +GCR N2 C11 H11 107.119 1.50 +GCR C4 C13 C21 110.499 3.00 +GCR C4 C13 N3 111.523 3.00 +GCR C4 C13 H13 107.861 1.50 +GCR C21 C13 N3 110.740 2.58 +GCR C21 C13 H13 108.286 1.50 +GCR N3 C13 H13 107.845 1.50 +GCR C5 C14 N7 112.031 3.00 +GCR C5 C14 H141 108.839 1.76 +GCR C5 C14 H142 108.839 1.76 +GCR N7 C14 H141 109.295 1.50 +GCR N7 C14 H142 109.295 1.50 +GCR H141 C14 H142 107.977 1.96 +GCR C7 C16 C24 110.499 3.00 +GCR C7 C16 N4 111.523 3.00 +GCR C7 C16 H16 107.861 1.50 +GCR C24 C16 N4 110.740 2.58 +GCR C24 C16 H16 108.286 1.50 +GCR N4 C16 H16 107.845 1.50 +GCR C8 C17 N9 112.031 3.00 +GCR C8 C17 H171 108.839 1.76 +GCR C8 C17 H172 108.839 1.76 +GCR N9 C17 H171 109.295 1.50 +GCR N9 C17 H172 109.295 1.50 +GCR H171 C17 H172 107.977 1.96 +GCR C10 C18 C25 113.119 3.00 +GCR C10 C18 H181 108.732 1.50 +GCR C10 C18 H182 108.732 1.50 +GCR C25 C18 H181 108.721 1.50 +GCR C25 C18 H182 108.721 1.50 +GCR H181 C18 H182 107.655 1.50 +GCR C13 C21 C27 113.119 3.00 +GCR C13 C21 H211 108.732 1.50 +GCR C13 C21 H212 108.732 1.50 +GCR C27 C21 H211 108.721 1.50 +GCR C27 C21 H212 108.721 1.50 +GCR H211 C21 H212 107.655 1.50 +GCR C16 C24 C29 113.119 3.00 +GCR C16 C24 H241 108.732 1.50 +GCR C16 C24 H242 108.732 1.50 +GCR C29 C24 H241 108.721 1.50 +GCR C29 C24 H242 108.721 1.50 +GCR H241 C24 H242 107.655 1.50 +GCR C18 C25 C30 114.822 3.00 +GCR C18 C25 H251 109.216 1.64 +GCR C18 C25 H252 109.216 1.64 +GCR C30 C25 H251 108.518 1.50 +GCR C30 C25 H252 108.518 1.50 +GCR H251 C25 H252 107.958 2.23 +GCR C21 C27 C32 114.822 3.00 +GCR C21 C27 H271 109.216 1.64 +GCR C21 C27 H272 109.216 1.64 +GCR C32 C27 H271 108.518 1.50 +GCR C32 C27 H272 108.518 1.50 +GCR H271 C27 H272 107.958 2.23 +GCR C24 C29 C34 114.822 3.00 +GCR C24 C29 H291 109.216 1.64 +GCR C24 C29 H292 109.216 1.64 +GCR C34 C29 H291 108.518 1.50 +GCR C34 C29 H292 108.518 1.50 +GCR H291 C29 H292 107.958 2.23 +GCR C25 C30 N5 112.266 2.83 +GCR C25 C30 H301 109.148 1.50 +GCR C25 C30 H302 109.148 1.50 +GCR N5 C30 H301 109.678 1.50 +GCR N5 C30 H302 109.678 1.50 +GCR H301 C30 H302 108.421 1.50 +GCR C27 C32 N6 112.266 2.83 +GCR C27 C32 H321 109.148 1.50 +GCR C27 C32 H322 109.148 1.50 +GCR N6 C32 H321 109.678 1.50 +GCR N6 C32 H322 109.678 1.50 +GCR H321 C32 H322 108.421 1.50 +GCR C29 C34 N8 112.266 2.83 +GCR C29 C34 H341 109.148 1.50 +GCR C29 C34 H342 109.148 1.50 +GCR N8 C34 H341 109.678 1.50 +GCR N8 C34 H342 109.678 1.50 +GCR H341 C34 H342 108.421 1.50 +GCR C6 C35 H351 109.439 1.50 +GCR C6 C35 H352 109.439 1.50 +GCR C6 C35 H353 109.439 1.50 +GCR H351 C35 H352 109.363 2.66 +GCR H351 C35 H353 109.363 2.66 +GCR H352 C35 H353 109.363 2.66 +GCR C3 C36 H361 109.439 1.50 +GCR C3 C36 H362 109.439 1.50 +GCR C3 C36 H363 109.439 1.50 +GCR H361 C36 H362 109.363 2.66 +GCR H361 C36 H363 109.363 2.66 +GCR H362 C36 H363 109.363 2.66 +GCR C9 C37 H371 109.439 1.50 +GCR C9 C37 H372 109.439 1.50 +GCR C9 C37 H373 109.439 1.50 +GCR H371 C37 H372 109.363 2.66 +GCR H371 C37 H373 109.363 2.66 +GCR H372 C37 H373 109.363 2.66 +GCR C11 C38 O18 111.184 3.00 +GCR C11 C38 H381 109.427 1.50 +GCR C11 C38 H382 109.427 1.50 +GCR O18 C38 H381 109.353 1.50 +GCR O18 C38 H382 109.353 1.50 +GCR H381 C38 H382 108.095 1.88 +GCR C4 N1 C10 121.281 2.58 +GCR C4 N1 HN1 119.282 3.00 +GCR C10 N1 HN1 119.437 1.59 +GCR C5 N2 C11 122.237 2.97 +GCR C5 N2 HN2 119.511 3.00 +GCR C11 N2 HN2 118.252 3.00 +GCR C7 N3 C13 121.281 2.58 +GCR C7 N3 HN3 119.282 3.00 +GCR C13 N3 HN3 119.437 1.59 +GCR C8 N4 C16 122.368 1.50 +GCR C8 N4 HN4 118.679 3.00 +GCR C16 N4 HN4 118.954 1.59 +GCR C3 N5 C30 122.479 3.00 +GCR C3 N5 O10 122.663 1.50 +GCR C30 N5 O10 114.858 2.93 +GCR C6 N6 C32 122.479 3.00 +GCR C6 N6 O11 122.663 1.50 +GCR C32 N6 O11 114.858 2.93 +GCR C1 N7 C14 121.533 3.00 +GCR C1 N7 HN7 118.820 3.00 +GCR C14 N7 HN7 119.647 3.00 +GCR C9 N8 C34 122.479 3.00 +GCR C9 N8 O14 122.663 1.50 +GCR C34 N8 O14 114.858 2.93 +GCR C2 N9 C17 121.533 3.00 +GCR C2 N9 HN9 118.820 3.00 +GCR C17 N9 HN9 119.647 3.00 +GCR C38 O18 H18 108.539 3.00 +GCR O3 GA O6 120.0 5.0 +GCR O3 GA O8 90.0 5.0 +GCR O3 GA O11 90.0 5.0 +GCR O3 GA O14 120.0 5.0 +GCR O6 GA O8 90.0 5.0 +GCR O6 GA O11 90.0 5.0 +GCR O6 GA O14 120.0 5.0 +GCR O8 GA O11 180.0 5.0 +GCR O8 GA O14 90.0 5.0 +GCR O11 GA O14 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +GCR sp2_sp2_1 C10 C1 N7 C14 180.000 5.0 2 +GCR sp2_sp3_1 N7 C1 C10 C18 0.000 20.0 6 +GCR sp3_sp3_1 C2 C11 C38 O18 180.000 10.0 3 +GCR sp2_sp3_2 C5 N2 C11 C2 0.000 20.0 6 +GCR sp3_sp3_2 C4 C13 C21 C27 180.000 10.0 3 +GCR sp2_sp3_3 C7 N3 C13 C4 0.000 20.0 6 +GCR sp2_sp3_4 C1 N7 C14 C5 120.000 20.0 6 +GCR sp3_sp3_3 C7 C16 C24 C29 180.000 10.0 3 +GCR sp2_sp3_5 C8 N4 C16 C7 0.000 20.0 6 +GCR sp2_sp3_6 C2 N9 C17 C8 120.000 20.0 6 +GCR sp3_sp3_4 C10 C18 C25 C30 180.000 10.0 3 +GCR sp3_sp3_5 C13 C21 C27 C32 180.000 10.0 3 +GCR sp3_sp3_6 C16 C24 C29 C34 180.000 10.0 3 +GCR sp3_sp3_7 C18 C25 C30 N5 180.000 10.0 3 +GCR sp3_sp3_8 C21 C27 C32 N6 180.000 10.0 3 +GCR sp2_sp3_7 N9 C2 C11 C38 0.000 20.0 6 +GCR sp2_sp2_2 C11 C2 N9 C17 180.000 5.0 2 +GCR sp3_sp3_9 C24 C29 C34 N8 180.000 10.0 3 +GCR sp2_sp3_8 C3 N5 C30 C25 120.000 20.0 6 +GCR sp2_sp3_9 C6 N6 C32 C27 120.000 20.0 6 +GCR sp2_sp3_10 C9 N8 C34 C29 120.000 20.0 6 +GCR sp3_sp3_10 C11 C38 O18 H18 180.000 10.0 3 +GCR sp2_sp3_11 N5 C3 C36 H361 0.000 20.0 6 +GCR sp2_sp2_3 C36 C3 N5 C30 180.000 5.0 2 +GCR sp2_sp3_12 N1 C4 C13 C21 0.000 20.0 6 +GCR sp2_sp2_4 C13 C4 N1 C10 180.000 5.0 2 +GCR sp2_sp3_13 N2 C5 C14 N7 120.000 20.0 6 +GCR sp2_sp2_5 C14 C5 N2 C11 180.000 5.0 2 +GCR sp2_sp3_14 N6 C6 C35 H351 0.000 20.0 6 +GCR sp2_sp2_6 C35 C6 N6 C32 180.000 5.0 2 +GCR sp2_sp3_15 N3 C7 C16 C24 0.000 20.0 6 +GCR sp2_sp2_7 C16 C7 N3 C13 180.000 5.0 2 +GCR sp2_sp3_16 N4 C8 C17 N9 120.000 20.0 6 +GCR sp2_sp2_8 C17 C8 N4 C16 180.000 5.0 2 +GCR sp2_sp3_17 N8 C9 C37 H371 0.000 20.0 6 +GCR sp2_sp2_9 C37 C9 N8 C34 180.000 5.0 2 +GCR sp3_sp3_11 C1 C10 C18 C25 180.000 10.0 3 +GCR sp2_sp3_18 C4 N1 C10 C1 0.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +GCR chir_1 C10 N1 C1 C18 negative +GCR chir_2 C11 N2 C2 C38 positive +GCR chir_3 C13 N3 C4 C21 positive +GCR chir_4 C16 N4 C7 C24 negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +GCR plan-1 C1 0.020 +GCR plan-1 C10 0.020 +GCR plan-1 N7 0.020 +GCR plan-1 O1 0.020 +GCR plan-2 C11 0.020 +GCR plan-2 C2 0.020 +GCR plan-2 N9 0.020 +GCR plan-2 O2 0.020 +GCR plan-3 C3 0.020 +GCR plan-3 C36 0.020 +GCR plan-3 N5 0.020 +GCR plan-3 O3 0.020 +GCR plan-4 C13 0.020 +GCR plan-4 C4 0.020 +GCR plan-4 N1 0.020 +GCR plan-4 O4 0.020 +GCR plan-5 C14 0.020 +GCR plan-5 C5 0.020 +GCR plan-5 N2 0.020 +GCR plan-5 O5 0.020 +GCR plan-6 C35 0.020 +GCR plan-6 C6 0.020 +GCR plan-6 N6 0.020 +GCR plan-6 O6 0.020 +GCR plan-7 C16 0.020 +GCR plan-7 C7 0.020 +GCR plan-7 N3 0.020 +GCR plan-7 O7 0.020 +GCR plan-8 C17 0.020 +GCR plan-8 C8 0.020 +GCR plan-8 N4 0.020 +GCR plan-8 O17 0.020 +GCR plan-9 C37 0.020 +GCR plan-9 C9 0.020 +GCR plan-9 N8 0.020 +GCR plan-9 O8 0.020 +GCR plan-10 C10 0.020 +GCR plan-10 C4 0.020 +GCR plan-10 HN1 0.020 +GCR plan-10 N1 0.020 +GCR plan-11 C11 0.020 +GCR plan-11 C5 0.020 +GCR plan-11 HN2 0.020 +GCR plan-11 N2 0.020 +GCR plan-12 C13 0.020 +GCR plan-12 C7 0.020 +GCR plan-12 HN3 0.020 +GCR plan-12 N3 0.020 +GCR plan-13 C16 0.020 +GCR plan-13 C8 0.020 +GCR plan-13 HN4 0.020 +GCR plan-13 N4 0.020 +GCR plan-14 C3 0.020 +GCR plan-14 C30 0.020 +GCR plan-14 N5 0.020 +GCR plan-14 O10 0.020 +GCR plan-15 C32 0.020 +GCR plan-15 C6 0.020 +GCR plan-15 N6 0.020 +GCR plan-15 O11 0.020 +GCR plan-16 C1 0.020 +GCR plan-16 C14 0.020 +GCR plan-16 HN7 0.020 +GCR plan-16 N7 0.020 +GCR plan-17 C34 0.020 +GCR plan-17 C9 0.020 +GCR plan-17 N8 0.020 +GCR plan-17 O14 0.020 +GCR plan-18 C17 0.020 +GCR plan-18 C2 0.020 +GCR plan-18 HN9 0.020 +GCR plan-18 N9 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GCR acedrg 311 'dictionary generator' +GCR 'acedrg_database' 12 'data source' +GCR rdkit 2019.09.1 'Chemoinformatics tool' +GCR servalcat 0.4.95 'optimization tool' +GCR metalCoord 0.1.63 'metal coordination analysis' diff --git a/g/GIX.cif b/g/GIX.cif new file mode 100644 index 000000000..9e2a78fc9 --- /dev/null +++ b/g/GIX.cif @@ -0,0 +1,603 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +GIX GIX "PROTOPORPHYRIN IX CONTAINING GA" NON-POLYMER 72 42 . + +data_comp_GIX +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +GIX GA GA GA GA 2.00 9.000 -18.975 -2.143 +GIX NA NA N NRD5 -1 9.656 -20.544 -3.383 +GIX NB NB N NRD5 1 9.746 -17.574 -3.538 +GIX NC NC N NRD5 -1 8.330 -17.402 -0.901 +GIX ND ND N NRD5 1 8.238 -20.386 -0.759 +GIX C1A C1A C CR5 0 9.516 -21.870 -3.135 +GIX O1A O1A O OC -1 8.870 -24.703 -7.200 +GIX C1B C1B C CR5 0 10.347 -17.856 -4.717 +GIX C1C C1C C CR5 0 8.449 -16.077 -1.153 +GIX C1D C1D C CR5 0 7.605 -20.118 0.413 +GIX O1D O1D O OC -1 8.651 -24.374 3.448 +GIX C2A C2A C CR5 0 10.047 -22.581 -4.195 +GIX O2A O2A O O 0 7.365 -23.427 -6.213 +GIX C2B C2B C CR5 0 10.661 -16.668 -5.378 +GIX C2C C2C C CR5 0 7.831 -15.350 -0.135 +GIX C2D C2D C CR5 0 7.281 -21.306 1.031 +GIX O2D O2D O O 0 10.204 -23.110 2.521 +GIX C3A C3A C CR5 0 10.517 -21.670 -5.101 +GIX C3B C3B C CR5 0 10.218 -15.589 -4.563 +GIX C3C C3C C CR5 0 7.290 -16.280 0.795 +GIX C3D C3D C CR5 0 7.728 -22.319 0.225 +GIX C4A C4A C CR5 0 10.277 -20.417 -4.584 +GIX C4B C4B C CR5 0 9.677 -16.191 -3.426 +GIX C4C C4C C CR5 0 7.640 -17.536 0.298 +GIX C4D C4D C CR5 0 8.318 -21.734 -0.880 +GIX CAA CAA C CH2 0 10.089 -24.084 -4.321 +GIX CAB CAB C C1 0 10.312 -14.110 -4.769 +GIX CAC CAC C C1 0 6.552 -16.057 2.076 +GIX CAD CAD C CH2 0 7.611 -23.800 0.484 +GIX CBA CBA C CH2 0 8.797 -24.728 -4.819 +GIX CBB CBB C C2 0 10.942 -13.326 -5.619 +GIX CBC CBC C C2 0 6.345 -15.018 2.857 +GIX CBD CBD C CH2 0 8.861 -24.448 1.076 +GIX CGA CGA C C 0 8.306 -24.249 -6.183 +GIX CGD CGD C C 0 9.271 -23.938 2.455 +GIX CHA CHA C C1 0 8.912 -22.385 -1.976 +GIX CHB CHB C C1 0 10.590 -19.172 -5.159 +GIX CHC CHC C C1 0 9.097 -15.561 -2.292 +GIX CHD CHD C C1 0 7.351 -18.808 0.863 +GIX CMA CMA C CH3 0 11.186 -21.992 -6.414 +GIX CMB CMB C CH3 0 11.321 -16.544 -6.725 +GIX CMC CMC C CH3 0 7.720 -13.851 -0.052 +GIX CMD CMD C CH3 0 6.580 -21.482 2.354 +GIX HAA HAA H H 0 10.309 -24.471 -3.445 +GIX HAAA HAAA H H 0 10.819 -24.346 -4.921 +GIX HAB HAB H H 0 9.790 -13.593 -4.176 +GIX HAC HAC H H 0 6.098 -16.814 2.411 +GIX HAD HAD H H 0 7.398 -24.256 -0.360 +GIX HADA HADA H H 0 6.854 -23.978 1.082 +GIX HBA HBA H H 0 8.087 -24.561 -4.157 +GIX HBAA HBAA H H 0 8.931 -25.703 -4.864 +GIX HBB HBB H H 0 10.819 -12.393 -5.572 +GIX HBBA HBBA H H 0 11.534 -13.688 -6.255 +GIX HBC HBC H H 0 5.795 -15.108 3.618 +GIX HBCA HBCA H H 0 6.765 -14.194 2.678 +GIX HBD HBD H H 0 9.612 -24.305 0.455 +GIX HBDA HBDA H H 0 8.712 -25.420 1.137 +GIX HHA HHA H H 0 8.910 -23.329 -1.921 +GIX HHB HHB H H 0 11.065 -19.229 -5.974 +GIX HHC HHC H H 0 9.195 -14.621 -2.288 +GIX HHD HHD H H 0 6.927 -18.763 1.706 +GIX HMA HMA H H 0 11.031 -21.277 -7.050 +GIX HMAA HMAA H H 0 10.823 -22.814 -6.780 +GIX HMAB HMAB H H 0 12.141 -22.097 -6.274 +GIX HMB HMB H H 0 10.975 -15.765 -7.187 +GIX HMBA HMBA H H 0 11.136 -17.329 -7.262 +GIX HMBB HMBB H H 0 12.281 -16.450 -6.610 +GIX HMC HMC H H 0 6.896 -13.608 0.398 +GIX HMCA HMCA H H 0 7.710 -13.467 -0.943 +GIX HMCB HMCB H H 0 8.475 -13.496 0.444 +GIX HMD HMD H H 0 5.947 -22.215 2.301 +GIX HMDA HMDA H H 0 6.095 -20.675 2.588 +GIX HMDB HMDB H H 0 7.234 -21.673 3.046 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GIX NA N[5a](C[5a]C[5a]C)2{2|C<4>} +GIX NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +GIX NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +GIX ND N[5a](C[5a]C[5a]C)2{2|C<4>} +GIX C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +GIX O1A O(CCO) +GIX C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +GIX C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +GIX C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +GIX O1D O(CCO) +GIX C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +GIX O2A O(CCO) +GIX C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +GIX C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +GIX C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +GIX O2D O(CCO) +GIX C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +GIX C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +GIX C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +GIX C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +GIX C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +GIX C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +GIX C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +GIX C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +GIX CAA C(C[5a]C[5a]2)(CCHH)(H)2 +GIX CAB C(C[5a]C[5a]2)(CHH)(H) +GIX CAC C(C[5a]C[5a]2)(CHH)(H) +GIX CAD C(C[5a]C[5a]2)(CCHH)(H)2 +GIX CBA C(CC[5a]HH)(COO)(H)2 +GIX CBB C(CC[5a]H)(H)2 +GIX CBC C(CC[5a]H)(H)2 +GIX CBD C(CC[5a]HH)(COO)(H)2 +GIX CGA C(CCHH)(O)2 +GIX CGD C(CCHH)(O)2 +GIX CHA C(C[5a]C[5a]N[5a])2(H) +GIX CHB C(C[5a]C[5a]N[5a])2(H) +GIX CHC C(C[5a]C[5a]N[5a])2(H) +GIX CHD C(C[5a]C[5a]N[5a])2(H) +GIX CMA C(C[5a]C[5a]2)(H)3 +GIX CMB C(C[5a]C[5a]2)(H)3 +GIX CMC C(C[5a]C[5a]2)(H)3 +GIX CMD C(C[5a]C[5a]2)(H)3 +GIX HAA H(CC[5a]CH) +GIX HAAA H(CC[5a]CH) +GIX HAB H(CC[5a]C) +GIX HAC H(CC[5a]C) +GIX HAD H(CC[5a]CH) +GIX HADA H(CC[5a]CH) +GIX HBA H(CCCH) +GIX HBAA H(CCCH) +GIX HBB H(CCH) +GIX HBBA H(CCH) +GIX HBC H(CCH) +GIX HBCA H(CCH) +GIX HBD H(CCCH) +GIX HBDA H(CCCH) +GIX HHA H(CC[5a]2) +GIX HHB H(CC[5a]2) +GIX HHC H(CC[5a]2) +GIX HHD H(CC[5a]2) +GIX HMA H(CC[5a]HH) +GIX HMAA H(CC[5a]HH) +GIX HMAB H(CC[5a]HH) +GIX HMB H(CC[5a]HH) +GIX HMBA H(CC[5a]HH) +GIX HMBB H(CC[5a]HH) +GIX HMC H(CC[5a]HH) +GIX HMCA H(CC[5a]HH) +GIX HMCB H(CC[5a]HH) +GIX HMD H(CC[5a]HH) +GIX HMDA H(CC[5a]HH) +GIX HMDB H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +GIX GA NA SINGLE n 1.93 0.2 1.93 0.2 +GIX GA NB SINGLE n 1.93 0.2 1.93 0.2 +GIX GA NC SINGLE n 1.93 0.2 1.93 0.2 +GIX GA ND SINGLE n 1.93 0.2 1.93 0.2 +GIX NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +GIX NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +GIX NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +GIX NB C4B DOUBLE y 1.388 0.0142 1.388 0.0142 +GIX NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +GIX NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +GIX ND C1D DOUBLE y 1.350 0.0200 1.350 0.0200 +GIX ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +GIX C1A C2A DOUBLE y 1.374 0.0147 1.374 0.0147 +GIX C1A CHA SINGLE n 1.393 0.0200 1.393 0.0200 +GIX O1A CGA SINGLE n 1.249 0.0161 1.249 0.0161 +GIX C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +GIX C1B CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +GIX C1C C2C SINGLE y 1.379 0.0175 1.379 0.0175 +GIX C1C CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +GIX C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +GIX C1D CHD SINGLE n 1.393 0.0200 1.393 0.0200 +GIX O1D CGD SINGLE n 1.249 0.0161 1.249 0.0161 +GIX C2A C3A SINGLE y 1.361 0.0149 1.361 0.0149 +GIX C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +GIX O2A CGA DOUBLE n 1.249 0.0161 1.249 0.0161 +GIX C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 +GIX C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +GIX C2C C3C DOUBLE y 1.401 0.0200 1.401 0.0200 +GIX C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +GIX C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +GIX C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +GIX O2D CGD DOUBLE n 1.249 0.0161 1.249 0.0161 +GIX C3A C4A DOUBLE y 1.361 0.0165 1.361 0.0165 +GIX C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +GIX C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +GIX C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +GIX C3C C4C SINGLE y 1.388 0.0111 1.388 0.0111 +GIX C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +GIX C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +GIX C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +GIX C4A CHB SINGLE n 1.393 0.0200 1.393 0.0200 +GIX C4B CHC SINGLE n 1.407 0.0200 1.407 0.0200 +GIX C4C CHD DOUBLE n 1.407 0.0200 1.407 0.0200 +GIX C4D CHA DOUBLE n 1.393 0.0200 1.393 0.0200 +GIX CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +GIX CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +GIX CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +GIX CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +GIX CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +GIX CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +GIX CAA HAA SINGLE n 1.092 0.0100 0.983 0.0149 +GIX CAA HAAA SINGLE n 1.092 0.0100 0.983 0.0149 +GIX CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +GIX CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +GIX CAD HAD SINGLE n 1.092 0.0100 0.983 0.0149 +GIX CAD HADA SINGLE n 1.092 0.0100 0.983 0.0149 +GIX CBA HBA SINGLE n 1.092 0.0100 0.985 0.0125 +GIX CBA HBAA SINGLE n 1.092 0.0100 0.985 0.0125 +GIX CBB HBB SINGLE n 1.085 0.0150 0.943 0.0100 +GIX CBB HBBA SINGLE n 1.085 0.0150 0.943 0.0100 +GIX CBC HBC SINGLE n 1.085 0.0150 0.943 0.0100 +GIX CBC HBCA SINGLE n 1.085 0.0150 0.943 0.0100 +GIX CBD HBD SINGLE n 1.092 0.0100 0.985 0.0125 +GIX CBD HBDA SINGLE n 1.092 0.0100 0.985 0.0125 +GIX CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +GIX CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +GIX CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +GIX CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +GIX CMA HMA SINGLE n 1.092 0.0100 0.971 0.0135 +GIX CMA HMAA SINGLE n 1.092 0.0100 0.971 0.0135 +GIX CMA HMAB SINGLE n 1.092 0.0100 0.971 0.0135 +GIX CMB HMB SINGLE n 1.092 0.0100 0.971 0.0135 +GIX CMB HMBA SINGLE n 1.092 0.0100 0.971 0.0135 +GIX CMB HMBB SINGLE n 1.092 0.0100 0.971 0.0135 +GIX CMC HMC SINGLE n 1.092 0.0100 0.971 0.0135 +GIX CMC HMCA SINGLE n 1.092 0.0100 0.971 0.0135 +GIX CMC HMCB SINGLE n 1.092 0.0100 0.971 0.0135 +GIX CMD HMD SINGLE n 1.092 0.0100 0.971 0.0135 +GIX CMD HMDA SINGLE n 1.092 0.0100 0.971 0.0135 +GIX CMD HMDB SINGLE n 1.092 0.0100 0.971 0.0135 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +GIX GA NA C1A 127.3755 5.0 +GIX GA NA C4A 127.3755 5.0 +GIX GA NB C1B 127.1020 5.0 +GIX GA NB C4B 127.1020 5.0 +GIX GA NC C1C 127.1020 5.0 +GIX GA NC C4C 127.1020 5.0 +GIX GA ND C1D 127.3755 5.0 +GIX GA ND C4D 127.3755 5.0 +GIX C1A NA C4A 105.249 3.00 +GIX C1B NB C4B 105.796 3.00 +GIX C1C NC C4C 105.796 3.00 +GIX C1D ND C4D 105.249 3.00 +GIX NA C1A C2A 108.743 1.50 +GIX NA C1A CHA 122.751 3.00 +GIX C2A C1A CHA 128.506 3.00 +GIX NB C1B C2B 109.291 1.50 +GIX NB C1B CHB 122.477 3.00 +GIX C2B C1B CHB 128.232 3.00 +GIX NC C1C C2C 109.291 1.50 +GIX NC C1C CHC 122.477 3.00 +GIX C2C C1C CHC 128.232 3.00 +GIX ND C1D C2D 108.743 1.50 +GIX ND C1D CHD 122.751 3.00 +GIX C2D C1D CHD 128.506 3.00 +GIX C1A C2A C3A 108.632 3.00 +GIX C1A C2A CAA 125.377 3.00 +GIX C3A C2A CAA 125.990 1.50 +GIX C1B C2B C3B 108.186 3.00 +GIX C1B C2B CMB 126.778 1.50 +GIX C3B C2B CMB 125.036 3.00 +GIX C1C C2C C3C 108.186 3.00 +GIX C1C C2C CMC 126.778 1.50 +GIX C3C C2C CMC 125.036 3.00 +GIX C1D C2D C3D 108.632 3.00 +GIX C1D C2D CMD 126.624 1.50 +GIX C3D C2D CMD 124.744 3.00 +GIX C2A C3A C4A 108.632 3.00 +GIX C2A C3A CMA 124.744 3.00 +GIX C4A C3A CMA 126.624 1.50 +GIX C2B C3B C4B 107.432 3.00 +GIX C2B C3B CAB 125.770 3.00 +GIX C4B C3B CAB 126.798 3.00 +GIX C2C C3C C4C 107.432 3.00 +GIX C2C C3C CAC 125.770 3.00 +GIX C4C C3C CAC 126.798 3.00 +GIX C2D C3D C4D 108.632 3.00 +GIX C2D C3D CAD 125.990 1.50 +GIX C4D C3D CAD 125.377 3.00 +GIX NA C4A C3A 108.743 1.50 +GIX NA C4A CHB 122.751 3.00 +GIX C3A C4A CHB 128.506 3.00 +GIX NB C4B C3B 109.294 2.29 +GIX NB C4B CHC 121.757 3.00 +GIX C3B C4B CHC 128.949 3.00 +GIX NC C4C C3C 109.294 2.29 +GIX NC C4C CHD 121.757 3.00 +GIX C3C C4C CHD 128.949 3.00 +GIX ND C4D C3D 108.743 1.50 +GIX ND C4D CHA 122.751 3.00 +GIX C3D C4D CHA 128.506 3.00 +GIX C2A CAA CBA 113.932 3.00 +GIX C2A CAA HAA 109.001 1.50 +GIX C2A CAA HAAA 109.001 1.50 +GIX CBA CAA HAA 108.631 1.50 +GIX CBA CAA HAAA 108.631 1.50 +GIX HAA CAA HAAA 107.419 2.31 +GIX C3B CAB CBB 127.109 3.00 +GIX C3B CAB HAB 116.019 1.61 +GIX CBB CAB HAB 116.872 2.59 +GIX C3C CAC CBC 127.109 3.00 +GIX C3C CAC HAC 116.019 1.61 +GIX CBC CAC HAC 116.872 2.59 +GIX C3D CAD CBD 113.932 3.00 +GIX C3D CAD HAD 109.001 1.50 +GIX C3D CAD HADA 109.001 1.50 +GIX CBD CAD HAD 108.631 1.50 +GIX CBD CAD HADA 108.631 1.50 +GIX HAD CAD HADA 107.419 2.31 +GIX CAA CBA CGA 114.716 3.00 +GIX CAA CBA HBA 108.790 1.50 +GIX CAA CBA HBAA 108.790 1.50 +GIX CGA CBA HBA 108.586 1.50 +GIX CGA CBA HBAA 108.586 1.50 +GIX HBA CBA HBAA 107.505 1.50 +GIX CAB CBB HBB 119.970 1.50 +GIX CAB CBB HBBA 119.970 1.50 +GIX HBB CBB HBBA 120.061 1.50 +GIX CAC CBC HBC 119.970 1.50 +GIX CAC CBC HBCA 119.970 1.50 +GIX HBC CBC HBCA 120.061 1.50 +GIX CAD CBD CGD 114.716 3.00 +GIX CAD CBD HBD 108.790 1.50 +GIX CAD CBD HBDA 108.790 1.50 +GIX CGD CBD HBD 108.586 1.50 +GIX CGD CBD HBDA 108.586 1.50 +GIX HBD CBD HBDA 107.505 1.50 +GIX O1A CGA O2A 124.063 1.82 +GIX O1A CGA CBA 117.968 3.00 +GIX O2A CGA CBA 117.968 3.00 +GIX O1D CGD O2D 124.063 1.82 +GIX O1D CGD CBD 117.968 3.00 +GIX O2D CGD CBD 117.968 3.00 +GIX C1A CHA C4D 124.237 3.00 +GIX C1A CHA HHA 117.882 3.00 +GIX C4D CHA HHA 117.882 3.00 +GIX C1B CHB C4A 124.237 3.00 +GIX C1B CHB HHB 117.882 3.00 +GIX C4A CHB HHB 117.882 3.00 +GIX C1C CHC C4B 124.237 3.00 +GIX C1C CHC HHC 117.882 3.00 +GIX C4B CHC HHC 117.882 3.00 +GIX C1D CHD C4C 124.237 3.00 +GIX C1D CHD HHD 117.882 3.00 +GIX C4C CHD HHD 117.882 3.00 +GIX C3A CMA HMA 109.572 1.50 +GIX C3A CMA HMAA 109.572 1.50 +GIX C3A CMA HMAB 109.572 1.50 +GIX HMA CMA HMAA 109.322 1.87 +GIX HMA CMA HMAB 109.322 1.87 +GIX HMAA CMA HMAB 109.322 1.87 +GIX C2B CMB HMB 109.572 1.50 +GIX C2B CMB HMBA 109.572 1.50 +GIX C2B CMB HMBB 109.572 1.50 +GIX HMB CMB HMBA 109.322 1.87 +GIX HMB CMB HMBB 109.322 1.87 +GIX HMBA CMB HMBB 109.322 1.87 +GIX C2C CMC HMC 109.572 1.50 +GIX C2C CMC HMCA 109.572 1.50 +GIX C2C CMC HMCB 109.572 1.50 +GIX HMC CMC HMCA 109.322 1.87 +GIX HMC CMC HMCB 109.322 1.87 +GIX HMCA CMC HMCB 109.322 1.87 +GIX C2D CMD HMD 109.572 1.50 +GIX C2D CMD HMDA 109.572 1.50 +GIX C2D CMD HMDB 109.572 1.50 +GIX HMD CMD HMDA 109.322 1.87 +GIX HMD CMD HMDB 109.322 1.87 +GIX HMDA CMD HMDB 109.322 1.87 +GIX NA GA ND 90.0 5.0 +GIX NA GA NB 90.0 5.0 +GIX NA GA NC 180.0 5.0 +GIX ND GA NB 180.0 5.0 +GIX ND GA NC 90.0 5.0 +GIX NB GA NC 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +GIX const_0 CHB C4A NA C1A 180.000 0.0 1 +GIX const_1 CHA C1A NA C4A 180.000 0.0 1 +GIX const_2 CAA C2A C3A CMA 0.000 0.0 1 +GIX sp2_sp3_1 C1A C2A CAA CBA -90.000 20.0 6 +GIX const_3 CMB C2B C3B CAB 0.000 0.0 1 +GIX sp2_sp3_2 C1B C2B CMB HMB 150.000 20.0 6 +GIX const_4 CMC C2C C3C CAC 0.000 0.0 1 +GIX sp2_sp3_3 C1C C2C CMC HMC 150.000 20.0 6 +GIX const_5 CMD C2D C3D CAD 0.000 0.0 1 +GIX sp2_sp3_4 C1D C2D CMD HMD 150.000 20.0 6 +GIX const_6 CMA C3A C4A CHB 0.000 0.0 1 +GIX sp2_sp3_5 C2A C3A CMA HMA 150.000 20.0 6 +GIX const_7 CAB C3B C4B CHC 0.000 0.0 1 +GIX sp2_sp2_1 C2B C3B CAB CBB 180.000 5.0 2 +GIX const_8 CAC C3C C4C CHD 0.000 0.0 1 +GIX sp2_sp2_2 C2C C3C CAC CBC 180.000 5.0 2 +GIX const_9 CAD C3D C4D CHA 0.000 0.0 1 +GIX sp2_sp3_6 C2D C3D CAD CBD -90.000 20.0 6 +GIX const_10 CHC C4B NB C1B 180.000 0.0 1 +GIX const_11 CHB C1B NB C4B 180.000 0.0 1 +GIX sp2_sp2_3 NA C4A CHB C1B 0.000 5.0 2 +GIX sp2_sp2_4 NB C4B CHC C1C 0.000 5.0 2 +GIX sp2_sp2_5 NC C4C CHD C1D 0.000 5.0 2 +GIX sp2_sp2_6 ND C4D CHA C1A 0.000 5.0 2 +GIX sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +GIX sp2_sp2_7 C3B CAB CBB HBB 180.000 5.0 2 +GIX sp2_sp2_8 C3C CAC CBC HBC 180.000 5.0 2 +GIX sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +GIX sp2_sp3_7 O1A CGA CBA CAA 120.000 20.0 6 +GIX const_12 CHD C4C NC C1C 180.000 0.0 1 +GIX const_13 CHC C1C NC C4C 180.000 0.0 1 +GIX sp2_sp3_8 O1D CGD CBD CAD 120.000 20.0 6 +GIX const_14 CHA C4D ND C1D 180.000 0.0 1 +GIX const_15 CHD C1D ND C4D 180.000 0.0 1 +GIX const_16 CHA C1A C2A CAA 0.000 0.0 1 +GIX sp2_sp2_9 NA C1A CHA C4D 0.000 5.0 2 +GIX const_17 CHB C1B C2B CMB 0.000 0.0 1 +GIX sp2_sp2_10 NB C1B CHB C4A 0.000 5.0 2 +GIX const_18 CHC C1C C2C CMC 0.000 0.0 1 +GIX sp2_sp2_11 NC C1C CHC C4B 0.000 5.0 2 +GIX const_19 CHD C1D C2D CMD 0.000 0.0 1 +GIX sp2_sp2_12 ND C1D CHD C4C 0.000 5.0 2 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +GIX plan-15 GA 0.060 +GIX plan-15 NA 0.060 +GIX plan-15 C1A 0.060 +GIX plan-15 C4A 0.060 +GIX plan-16 GA 0.060 +GIX plan-16 NB 0.060 +GIX plan-16 C1B 0.060 +GIX plan-16 C4B 0.060 +GIX plan-17 GA 0.060 +GIX plan-17 NC 0.060 +GIX plan-17 C1C 0.060 +GIX plan-17 C4C 0.060 +GIX plan-18 GA 0.060 +GIX plan-18 ND 0.060 +GIX plan-18 C1D 0.060 +GIX plan-18 C4D 0.060 +GIX plan-1 C1A 0.020 +GIX plan-1 C2A 0.020 +GIX plan-1 C3A 0.020 +GIX plan-1 C4A 0.020 +GIX plan-1 CAA 0.020 +GIX plan-1 CHA 0.020 +GIX plan-1 CHB 0.020 +GIX plan-1 CMA 0.020 +GIX plan-1 NA 0.020 +GIX plan-2 C1B 0.020 +GIX plan-2 C2B 0.020 +GIX plan-2 C3B 0.020 +GIX plan-2 C4B 0.020 +GIX plan-2 CAB 0.020 +GIX plan-2 CHB 0.020 +GIX plan-2 CHC 0.020 +GIX plan-2 CMB 0.020 +GIX plan-2 NB 0.020 +GIX plan-3 C1C 0.020 +GIX plan-3 C2C 0.020 +GIX plan-3 C3C 0.020 +GIX plan-3 C4C 0.020 +GIX plan-3 CAC 0.020 +GIX plan-3 CHC 0.020 +GIX plan-3 CHD 0.020 +GIX plan-3 CMC 0.020 +GIX plan-3 NC 0.020 +GIX plan-4 C1D 0.020 +GIX plan-4 C2D 0.020 +GIX plan-4 C3D 0.020 +GIX plan-4 C4D 0.020 +GIX plan-4 CAD 0.020 +GIX plan-4 CHA 0.020 +GIX plan-4 CHD 0.020 +GIX plan-4 CMD 0.020 +GIX plan-4 ND 0.020 +GIX plan-5 C3B 0.020 +GIX plan-5 CAB 0.020 +GIX plan-5 CBB 0.020 +GIX plan-5 HAB 0.020 +GIX plan-6 C3C 0.020 +GIX plan-6 CAC 0.020 +GIX plan-6 CBC 0.020 +GIX plan-6 HAC 0.020 +GIX plan-7 CAB 0.020 +GIX plan-7 CBB 0.020 +GIX plan-7 HBB 0.020 +GIX plan-7 HBBA 0.020 +GIX plan-8 CAC 0.020 +GIX plan-8 CBC 0.020 +GIX plan-8 HBC 0.020 +GIX plan-8 HBCA 0.020 +GIX plan-9 CBA 0.020 +GIX plan-9 CGA 0.020 +GIX plan-9 O1A 0.020 +GIX plan-9 O2A 0.020 +GIX plan-10 CBD 0.020 +GIX plan-10 CGD 0.020 +GIX plan-10 O1D 0.020 +GIX plan-10 O2D 0.020 +GIX plan-11 C1A 0.020 +GIX plan-11 C4D 0.020 +GIX plan-11 CHA 0.020 +GIX plan-11 HHA 0.020 +GIX plan-12 C1B 0.020 +GIX plan-12 C4A 0.020 +GIX plan-12 CHB 0.020 +GIX plan-12 HHB 0.020 +GIX plan-13 C1C 0.020 +GIX plan-13 C4B 0.020 +GIX plan-13 CHC 0.020 +GIX plan-13 HHC 0.020 +GIX plan-14 C1D 0.020 +GIX plan-14 C4C 0.020 +GIX plan-14 CHD 0.020 +GIX plan-14 HHD 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +GIX ring-1 NA YES +GIX ring-1 C1A YES +GIX ring-1 C2A YES +GIX ring-1 C3A YES +GIX ring-1 C4A YES +GIX ring-2 NB YES +GIX ring-2 C1B YES +GIX ring-2 C2B YES +GIX ring-2 C3B YES +GIX ring-2 C4B YES +GIX ring-3 NC YES +GIX ring-3 C1C YES +GIX ring-3 C2C YES +GIX ring-3 C3C YES +GIX ring-3 C4C YES +GIX ring-4 ND YES +GIX ring-4 C1D YES +GIX ring-4 C2D YES +GIX ring-4 C3D YES +GIX ring-4 C4D YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GIX acedrg 311 'dictionary generator' +GIX 'acedrg_database' 12 'data source' +GIX rdkit 2019.09.1 'Chemoinformatics tool' +GIX servalcat 0.4.93 'optimization tool' +GIX metalCoord 0.1.63 'metal coordination analysis' diff --git a/g/GMV.cif b/g/GMV.cif new file mode 100644 index 000000000..70516693c --- /dev/null +++ b/g/GMV.cif @@ -0,0 +1,384 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +GMV GMV "GUANOSINE-5'-PHOSPHOVANADATE" NON-POLYMER 44 28 . + +data_comp_GMV +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +GMV VB VB V V 5.00 62.165 1.297 8.425 +GMV O1B O1B O O -1 63.270 2.164 9.212 +GMV O2B O2B O O -1 62.332 1.895 6.597 +GMV O3B O3B O O -1 61.370 0.206 9.806 +GMV O4B O4B O O -1 60.574 2.383 8.519 +GMV PA PA P P 0 62.222 -1.286 7.180 +GMV O1A O1A O O 0 62.891 -1.890 5.952 +GMV O2A O2A O OP -1 60.838 -0.731 6.882 +GMV O3A O3A O OP -1 63.128 -0.284 7.879 +GMV "O5'" O5' O O2 0 62.001 -2.481 8.254 +GMV "C5'" C5' C CH2 0 61.328 -3.716 7.920 +GMV "C4'" C4' C CH1 0 61.778 -4.817 8.857 +GMV "O4'" O4' O O2 0 61.036 -6.019 8.550 +GMV "C3'" C3' C CH1 0 63.267 -5.208 8.796 +GMV "O3'" O3' O OH1 0 63.791 -5.284 10.119 +GMV "C2'" C2' C CH1 0 63.270 -6.559 8.061 +GMV "O2'" O2' O OH1 0 64.327 -7.401 8.477 +GMV "C1'" C1' C CH1 0 61.909 -7.137 8.449 +GMV N9 N9 N NR5 0 61.366 -8.076 7.466 +GMV C8 C8 C CR15 0 60.780 -7.777 6.262 +GMV N7 N7 N NRD5 0 60.387 -8.830 5.589 +GMV C5 C5 C CR56 0 60.738 -9.899 6.405 +GMV C6 C6 C CR6 0 60.563 -11.291 6.202 +GMV O6 O6 O O 0 60.047 -11.866 5.232 +GMV N1 N1 N NR16 0 61.060 -12.031 7.273 +GMV C2 C2 C CR6 0 61.651 -11.504 8.399 +GMV N2 N2 N NH2 0 62.074 -12.373 9.336 +GMV N3 N3 N NRD6 0 61.818 -10.197 8.593 +GMV C4 C4 C CR56 0 61.341 -9.457 7.562 +GMV H1B H1B H H 0 62.877 2.688 9.779 +GMV H2B H2B H H 0 61.544 2.035 6.266 +GMV H3B H3B H H 0 60.510 0.196 9.707 +GMV H4B H4B H H 0 59.908 1.948 8.176 +GMV "H5'1" H5'1 H H 0 61.534 -3.970 6.984 +GMV "H5'2" H5'2 H H 0 60.348 -3.595 8.001 +GMV "H4'" H4' H H 0 61.559 -4.535 9.781 +GMV "H3'" H3' H H 0 63.791 -4.544 8.276 +GMV HA HA H H 0 64.627 -5.378 10.103 +GMV "H2'" H2' H H 0 63.307 -6.415 7.080 +GMV HB HB H H 0 64.397 -8.065 7.964 +GMV "H1'" H1' H H 0 61.984 -7.597 9.353 +GMV H8 H8 H H 0 60.671 -6.894 5.951 +GMV H1 H1 H H 0 60.983 -12.920 7.214 +GMV H21N H21N H H 0 62.456 -12.070 10.067 +GMV H22N H22N H H 0 61.975 -13.239 9.231 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GMV O1B O(H) +GMV O2B O(H) +GMV O3B O(H) +GMV O4B O(H) +GMV PA P(OC)(O)3 +GMV O1A O(PO3) +GMV O2A O(PO3) +GMV O3A O(PO3) +GMV "O5'" O(CC[5]HH)(PO3) +GMV "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +GMV "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +GMV "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +GMV "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +GMV "O3'" O(C[5]C[5]2H)(H) +GMV "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +GMV "O2'" O(C[5]C[5]2H)(H) +GMV "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +GMV N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +GMV C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +GMV N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<2>,1|N<3>,1|O<1>} +GMV C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>} +GMV C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a]H)(O){1|C<3>,1|N<2>,2|N<3>} +GMV O6 O(C[6a]C[5a,6a]N[6a]) +GMV N1 N[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]N)(H){1|C<3>,1|N<2>} +GMV C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a]H)(NHH){1|C<3>,1|N<3>,1|O<1>} +GMV N2 N(C[6a]N[6a]2)(H)2 +GMV N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]N){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +GMV C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|O<1>,1|O<2>,2|H<1>,2|N<3>} +GMV H1B H(O) +GMV H2B H(O) +GMV H3B H(O) +GMV H4B H(O) +GMV "H5'1" H(CC[5]HO) +GMV "H5'2" H(CC[5]HO) +GMV "H4'" H(C[5]C[5]O[5]C) +GMV "H3'" H(C[5]C[5]2O) +GMV HA H(OC[5]) +GMV "H2'" H(C[5]C[5]2O) +GMV HB H(OC[5]) +GMV "H1'" H(C[5]N[5a]C[5]O[5]) +GMV H8 H(C[5a]N[5a]2) +GMV H1 H(N[6a]C[6a]2) +GMV H21N H(NC[6a]H) +GMV H22N H(NC[6a]H) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +GMV VB O1B SINGLE n 1.61 0.03 1.61 0.03 +GMV VB O2B SINGLE n 1.93 0.06 1.93 0.06 +GMV VB O3B SINGLE n 1.93 0.06 1.93 0.06 +GMV VB O4B SINGLE n 1.93 0.06 1.93 0.06 +GMV VB O3A SINGLE n 1.93 0.06 1.93 0.06 +GMV PA O3A SINGLE n 1.521 0.0200 1.521 0.0200 +GMV PA O1A DOUBLE n 1.521 0.0200 1.521 0.0200 +GMV PA O2A SINGLE n 1.521 0.0200 1.521 0.0200 +GMV PA "O5'" SINGLE n 1.621 0.0100 1.621 0.0100 +GMV "O5'" "C5'" SINGLE n 1.444 0.0118 1.444 0.0118 +GMV "C5'" "C4'" SINGLE n 1.509 0.0100 1.509 0.0100 +GMV "C4'" "O4'" SINGLE n 1.444 0.0100 1.444 0.0100 +GMV "C4'" "C3'" SINGLE n 1.532 0.0100 1.532 0.0100 +GMV "O4'" "C1'" SINGLE n 1.423 0.0100 1.423 0.0100 +GMV "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 +GMV "C3'" "C2'" SINGLE n 1.532 0.0103 1.532 0.0103 +GMV "C2'" "O2'" SINGLE n 1.412 0.0100 1.412 0.0100 +GMV "C2'" "C1'" SINGLE n 1.528 0.0100 1.528 0.0100 +GMV "C1'" N9 SINGLE n 1.462 0.0102 1.462 0.0102 +GMV N9 C8 SINGLE y 1.371 0.0100 1.371 0.0100 +GMV N9 C4 SINGLE y 1.383 0.0114 1.383 0.0114 +GMV C8 N7 DOUBLE y 1.311 0.0104 1.311 0.0104 +GMV N7 C5 SINGLE y 1.390 0.0100 1.390 0.0100 +GMV C5 C6 SINGLE y 1.418 0.0111 1.418 0.0111 +GMV C5 C4 DOUBLE y 1.377 0.0100 1.377 0.0100 +GMV C6 O6 DOUBLE n 1.240 0.0104 1.240 0.0104 +GMV C6 N1 SINGLE y 1.394 0.0120 1.394 0.0120 +GMV N1 C2 SINGLE y 1.374 0.0124 1.374 0.0124 +GMV C2 N2 SINGLE n 1.341 0.0143 1.341 0.0143 +GMV C2 N3 DOUBLE y 1.331 0.0119 1.331 0.0119 +GMV N3 C4 SINGLE y 1.355 0.0100 1.355 0.0100 +GMV O1B H1B SINGLE n 0.972 0.0180 0.866 0.0200 +GMV O2B H2B SINGLE n 0.972 0.0180 0.866 0.0200 +GMV O3B H3B SINGLE n 0.972 0.0180 0.866 0.0200 +GMV O4B H4B SINGLE n 0.972 0.0180 0.866 0.0200 +GMV "C5'" "H5'1" SINGLE n 1.092 0.0100 0.991 0.0200 +GMV "C5'" "H5'2" SINGLE n 1.092 0.0100 0.991 0.0200 +GMV "C4'" "H4'" SINGLE n 1.092 0.0100 0.990 0.0200 +GMV "C3'" "H3'" SINGLE n 1.092 0.0100 0.991 0.0200 +GMV "O3'" HA SINGLE n 0.972 0.0180 0.839 0.0200 +GMV "C2'" "H2'" SINGLE n 1.092 0.0100 0.991 0.0200 +GMV "O2'" HB SINGLE n 0.972 0.0180 0.839 0.0200 +GMV "C1'" "H1'" SINGLE n 1.092 0.0100 1.016 0.0200 +GMV C8 H8 SINGLE n 1.085 0.0150 0.942 0.0168 +GMV N1 H1 SINGLE n 1.013 0.0120 0.894 0.0200 +GMV N2 H21N SINGLE n 1.013 0.0120 0.877 0.0200 +GMV N2 H22N SINGLE n 1.013 0.0120 0.877 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +GMV VB O1B H1B 109.47 5.0 +GMV VB O2B H2B 109.47 5.0 +GMV VB O3B H3B 109.47 5.0 +GMV VB O4B H4B 109.47 5.0 +GMV VB O3A PA 109.47 5.0 +GMV O3A PA O1A 112.951 3.00 +GMV O3A PA O2A 112.951 3.00 +GMV O3A PA "O5'" 105.989 3.00 +GMV O1A PA O2A 112.951 3.00 +GMV O1A PA "O5'" 105.989 3.00 +GMV O2A PA "O5'" 105.989 3.00 +GMV PA "O5'" "C5'" 120.200 3.00 +GMV "O5'" "C5'" "C4'" 109.454 1.61 +GMV "O5'" "C5'" "H5'1" 109.882 1.50 +GMV "O5'" "C5'" "H5'2" 109.882 1.50 +GMV "C4'" "C5'" "H5'1" 109.589 1.50 +GMV "C4'" "C5'" "H5'2" 109.589 1.50 +GMV "H5'1" "C5'" "H5'2" 108.471 1.50 +GMV "C5'" "C4'" "O4'" 109.154 1.50 +GMV "C5'" "C4'" "C3'" 115.288 1.50 +GMV "C5'" "C4'" "H4'" 108.351 1.59 +GMV "O4'" "C4'" "C3'" 105.318 1.50 +GMV "O4'" "C4'" "H4'" 109.120 1.50 +GMV "C3'" "C4'" "H4'" 109.322 2.54 +GMV "C4'" "O4'" "C1'" 109.502 2.85 +GMV "C4'" "C3'" "O3'" 110.713 3.00 +GMV "C4'" "C3'" "C2'" 102.593 1.50 +GMV "C4'" "C3'" "H3'" 110.577 3.00 +GMV "O3'" "C3'" "C2'" 111.671 3.00 +GMV "O3'" "C3'" "H3'" 110.541 2.08 +GMV "C2'" "C3'" "H3'" 110.454 1.85 +GMV "C3'" "O3'" HA 109.389 3.00 +GMV "C3'" "C2'" "O2'" 112.677 3.00 +GMV "C3'" "C2'" "C1'" 101.406 1.50 +GMV "C3'" "C2'" "H2'" 110.788 1.91 +GMV "O2'" "C2'" "C1'" 110.814 3.00 +GMV "O2'" "C2'" "H2'" 110.904 1.50 +GMV "C1'" "C2'" "H2'" 110.342 1.91 +GMV "C2'" "O2'" HB 109.217 3.00 +GMV "O4'" "C1'" "C2'" 106.114 1.65 +GMV "O4'" "C1'" N9 108.577 1.50 +GMV "O4'" "C1'" "H1'" 109.833 2.53 +GMV "C2'" "C1'" N9 113.380 2.77 +GMV "C2'" "C1'" "H1'" 109.222 1.50 +GMV N9 "C1'" "H1'" 109.411 1.50 +GMV "C1'" N9 C8 127.058 3.00 +GMV "C1'" N9 C4 126.955 2.94 +GMV C8 N9 C4 105.987 1.50 +GMV N9 C8 N7 113.721 1.50 +GMV N9 C8 H8 122.935 1.50 +GMV N7 C8 H8 123.345 1.50 +GMV C8 N7 C5 103.926 1.50 +GMV N7 C5 C6 129.926 1.50 +GMV N7 C5 C4 110.770 1.50 +GMV C6 C5 C4 119.304 1.50 +GMV C5 C6 O6 128.237 1.50 +GMV C5 C6 N1 111.514 1.50 +GMV O6 C6 N1 120.248 1.50 +GMV C6 N1 C2 125.452 1.50 +GMV C6 N1 H1 117.160 2.45 +GMV C2 N1 H1 117.387 2.97 +GMV N1 C2 N2 116.657 1.50 +GMV N1 C2 N3 123.538 1.50 +GMV N2 C2 N3 119.805 1.50 +GMV C2 N2 H21N 119.712 3.00 +GMV C2 N2 H22N 119.712 3.00 +GMV H21N N2 H22N 120.576 3.00 +GMV C2 N3 C4 111.926 1.50 +GMV N9 C4 C5 105.596 1.50 +GMV N9 C4 N3 126.138 1.50 +GMV C5 C4 N3 128.265 1.50 +GMV O3A VB O1B 103.81 3.11 +GMV O3A VB O2B 86.69 2.95 +GMV O3A VB O3B 86.69 2.95 +GMV O3A VB O4B 152.13 5.66 +GMV O1B VB O2B 103.81 3.11 +GMV O1B VB O3B 103.81 3.11 +GMV O1B VB O4B 103.81 3.11 +GMV O2B VB O3B 152.13 5.66 +GMV O2B VB O4B 86.69 2.95 +GMV O3B VB O4B 86.69 2.95 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +GMV sp3_sp3_1 "C5'" "C4'" "O4'" "C1'" -60.000 10.0 3 +GMV sp3_sp3_2 "O3'" "C3'" "C4'" "C5'" 180.000 10.0 3 +GMV sp3_sp3_3 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +GMV sp3_sp3_4 "C4'" "C3'" "O3'" HA 180.000 10.0 3 +GMV sp3_sp3_5 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +GMV sp3_sp3_6 "C3'" "C2'" "O2'" HB 180.000 10.0 3 +GMV sp3_sp3_7 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 +GMV sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 20.0 6 +GMV const_0 N7 C8 N9 "C1'" 180.000 0.0 1 +GMV const_1 C5 C4 N9 "C1'" 180.000 0.0 1 +GMV const_2 N9 C8 N7 C5 0.000 0.0 1 +GMV const_3 C6 C5 N7 C8 180.000 0.0 1 +GMV const_4 N7 C5 C6 O6 0.000 0.0 1 +GMV const_5 N9 C4 C5 N7 0.000 0.0 1 +GMV const_6 O6 C6 N1 C2 180.000 0.0 1 +GMV const_7 N2 C2 N1 C6 180.000 0.0 1 +GMV sp2_sp2_1 N1 C2 N2 H21N 180.000 5.0 2 +GMV const_8 N2 C2 N3 C4 180.000 0.0 1 +GMV const_9 N9 C4 N3 C2 180.000 0.0 1 +GMV sp3_sp3_8 "C5'" "O5'" PA O3A -60.000 10.0 3 +GMV sp3_sp3_9 "C4'" "C5'" "O5'" PA 180.000 10.0 3 +GMV sp3_sp3_10 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +GMV chir_1 PA "O5'" O3A O2A both +GMV chir_2 "C4'" "O4'" "C3'" "C5'" negative +GMV chir_3 "C3'" "O3'" "C4'" "C2'" positive +GMV chir_4 "C2'" "O2'" "C1'" "C3'" negative +GMV chir_5 "C1'" "O4'" N9 "C2'" negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +GMV plan-1 "C1'" 0.020 +GMV plan-1 C4 0.020 +GMV plan-1 C5 0.020 +GMV plan-1 C6 0.020 +GMV plan-1 C8 0.020 +GMV plan-1 H8 0.020 +GMV plan-1 N3 0.020 +GMV plan-1 N7 0.020 +GMV plan-1 N9 0.020 +GMV plan-2 C2 0.020 +GMV plan-2 C4 0.020 +GMV plan-2 C5 0.020 +GMV plan-2 C6 0.020 +GMV plan-2 H1 0.020 +GMV plan-2 N1 0.020 +GMV plan-2 N2 0.020 +GMV plan-2 N3 0.020 +GMV plan-2 N7 0.020 +GMV plan-2 N9 0.020 +GMV plan-2 O6 0.020 +GMV plan-3 C2 0.020 +GMV plan-3 H21N 0.020 +GMV plan-3 H22N 0.020 +GMV plan-3 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +GMV ring-1 C4' NO +GMV ring-1 O4' NO +GMV ring-1 C3' NO +GMV ring-1 C2' NO +GMV ring-1 C1' NO +GMV ring-2 N9 YES +GMV ring-2 C8 YES +GMV ring-2 N7 YES +GMV ring-2 C5 YES +GMV ring-2 C4 YES +GMV ring-3 C5 YES +GMV ring-3 C6 YES +GMV ring-3 N1 YES +GMV ring-3 C2 YES +GMV ring-3 N3 YES +GMV ring-3 C4 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GMV acedrg 311 'dictionary generator' +GMV 'acedrg_database' 12 'data source' +GMV rdkit 2019.09.1 'Chemoinformatics tool' +GMV servalcat 0.4.93 'optimization tool' +GMV metalCoord 0.1.63 'metal coordination analysis' + +loop_ +_chem_comp_alias.comp_id +_chem_comp_alias.group +_chem_comp_alias.atom_id +_chem_comp_alias.atom_id_standard +GMV DNA/RNA O2A OP3 +GMV DNA/RNA PA P +GMV DNA/RNA O1A OP1 +GMV DNA/RNA O3A OP2 +GMV DNA/RNA HA HO3' diff --git a/g/GS0.cif b/g/GS0.cif new file mode 100644 index 000000000..391c6c0ef --- /dev/null +++ b/g/GS0.cif @@ -0,0 +1,989 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +GS0 GS0 "Bacteriochlorophyll A isomer" NON-POLYMER 139 65 . + +data_comp_GS0 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +GS0 MG MG MG MG 2.00 205.223 222.152 243.481 +GS0 NB NB N NRD5 -1 205.329 220.248 244.472 +GS0 ND ND N NRD5 -1 205.101 223.953 242.557 +GS0 C1 C1 C CH2 0 210.380 220.464 236.110 +GS0 C10 C10 C CH2 0 215.688 225.216 234.932 +GS0 C11 C11 C CH2 0 217.173 225.531 234.650 +GS0 C12 C12 C CH2 0 218.256 224.916 235.566 +GS0 C13 C13 C CH1 0 218.517 223.385 235.399 +GS0 C14 C14 C CH3 0 219.004 222.746 236.719 +GS0 C15 C15 C CH2 0 219.431 222.997 234.196 +GS0 C16 C16 C CH2 0 218.882 221.874 233.294 +GS0 C17 C17 C CH2 0 219.898 221.162 232.366 +GS0 C18 C18 C CH1 0 219.506 220.879 230.890 +GS0 C19 C19 C CH3 0 219.430 222.152 230.014 +GS0 C1A C1A C CR5 0 205.210 221.680 240.266 +GS0 C1B C1B C CR5 0 205.396 219.035 243.868 +GS0 C1C C1C C CR5 0 205.314 222.570 246.522 +GS0 C1D C1D C CR5 0 204.927 225.235 243.053 +GS0 C2 C2 C C1 0 211.001 221.746 236.580 +GS0 C20 C20 C CH3 0 218.243 220.003 230.711 +GS0 C2A C2A C CH1 0 205.311 220.620 239.180 +GS0 C2B C2B C CR5 0 205.691 218.058 244.820 +GS0 C2C C2C C CH1 0 205.119 223.567 247.667 +GS0 C2D C2D C CR5 0 204.693 226.114 241.972 +GS0 C3 C3 C C 0 211.979 221.967 237.473 +GS0 C3A C3A C CH1 0 204.773 219.375 239.957 +GS0 C3B C3B C CR5 0 205.856 218.698 246.084 +GS0 C3C C3C C CH1 0 205.319 224.928 246.961 +GS0 C3D C3D C CR55 0 204.751 225.322 240.793 +GS0 C4 C4 C CH3 0 212.787 220.952 238.256 +GS0 C4A C4A C CR5 0 205.070 219.789 241.395 +GS0 C4B C4B C CR5 0 205.564 220.069 245.832 +GS0 C4C C4C C CR5 0 205.179 224.539 245.490 +GS0 C4D C4D C CR55 0 205.012 224.019 241.188 +GS0 C5 C5 C CH2 0 212.342 223.411 237.779 +GS0 C6 C6 C CH2 0 213.197 224.112 236.715 +GS0 C7 C7 C CH2 0 214.338 225.025 237.229 +GS0 C8 C8 C CH1 0 215.053 225.933 236.177 +GS0 C9 C9 C CH3 0 214.194 227.158 235.768 +GS0 CAA CAA C CH2 0 206.745 220.448 238.635 +GS0 CAB CAB C C 0 206.107 218.184 247.444 +GS0 CAC CAC C CH2 0 206.664 225.686 247.278 +GS0 CAD CAD C CR5 0 204.629 225.342 239.332 +GS0 CBA CBA C CH2 0 206.857 219.797 237.253 +GS0 CBB CBB C CH3 0 205.594 216.843 247.893 +GS0 CBC CBC C CH3 0 206.509 226.897 248.189 +GS0 CBD CBD C CH1 0 204.963 223.881 238.830 +GS0 CED CED C CH3 0 208.555 224.630 238.099 +GS0 CGA CGA C C 0 208.257 219.404 236.890 +GS0 CGD CGD C C 0 206.249 223.956 238.023 +GS0 CHA CHA C CR5 0 205.084 223.058 240.106 +GS0 CHB CHB C C1 0 205.197 218.853 242.437 +GS0 CHC CHC C C1 0 205.522 221.196 246.759 +GS0 CHD CHD C C1 0 204.986 225.489 244.468 +GS0 CMA CMA C CH3 0 203.292 219.078 239.702 +GS0 CMB CMB C CH3 0 205.905 216.598 244.527 +GS0 CMC CMC C CH3 0 203.783 223.390 248.399 +GS0 CMD CMD C CH3 0 204.447 227.587 242.013 +GS0 NA NA N NRD5 1 205.188 221.126 241.531 +GS0 NC NC N NRD5 1 205.256 223.180 245.303 +GS0 O1A O1A O O 0 208.689 218.273 236.936 +GS0 O1D O1D O O 0 206.322 223.630 236.868 +GS0 O2A O2A O O 0 208.978 220.478 236.491 +GS0 O2D O2D O O 0 207.273 224.440 238.753 +GS0 OBB OBB O O 0 206.836 218.795 248.221 +GS0 OBD OBD O O 0 204.352 226.259 238.571 +GS0 H1 H1 H H 0 210.826 219.690 236.509 +GS0 H2 H2 H H 0 210.452 220.397 235.133 +GS0 H3 H3 H H 0 215.604 224.245 235.046 +GS0 H4 H4 H H 0 215.171 225.453 234.130 +GS0 H5 H5 H H 0 217.284 226.508 234.672 +GS0 H6 H6 H H 0 217.366 225.257 233.726 +GS0 H7 H7 H H 0 218.000 225.095 236.498 +GS0 H8 H8 H H 0 219.098 225.395 235.404 +GS0 H9 H9 H H 0 217.629 222.983 235.207 +GS0 H10 H10 H H 0 219.108 221.786 236.601 +GS0 H11 H11 H H 0 218.355 222.911 237.424 +GS0 H12 H12 H H 0 219.859 223.132 236.974 +GS0 H13 H13 H H 0 220.311 222.722 234.537 +GS0 H14 H14 H H 0 219.574 223.791 233.636 +GS0 H15 H15 H H 0 218.159 222.255 232.750 +GS0 H16 H16 H H 0 218.471 221.189 233.867 +GS0 H17 H17 H H 0 220.118 220.300 232.781 +GS0 H18 H18 H H 0 220.728 221.688 232.358 +GS0 H19 H19 H H 0 220.251 220.344 230.510 +GS0 H20 H20 H H 0 219.254 221.906 229.089 +GS0 H21 H21 H H 0 220.275 222.631 230.062 +GS0 H22 H22 H H 0 218.716 222.728 230.335 +GS0 H23 H23 H H 0 210.625 222.508 236.166 +GS0 H25 H25 H H 0 217.457 220.490 231.010 +GS0 H26 H26 H H 0 218.335 219.190 231.237 +GS0 H27 H27 H H 0 218.138 219.765 229.773 +GS0 H24 H24 H H 0 204.717 220.861 238.421 +GS0 H75 H75 H H 0 205.812 223.408 248.362 +GS0 H28 H28 H H 0 205.264 218.540 239.730 +GS0 H76 H76 H H 0 204.563 225.537 247.174 +GS0 H29 H29 H H 0 212.540 220.054 238.003 +GS0 H30 H30 H H 0 212.622 221.067 239.205 +GS0 H31 H31 H H 0 213.732 221.079 238.079 +GS0 H32 H32 H H 0 212.815 223.449 238.635 +GS0 H33 H33 H H 0 211.518 223.924 237.886 +GS0 H34 H34 H H 0 212.589 224.644 236.157 +GS0 H35 H35 H H 0 213.588 223.419 236.138 +GS0 H36 H36 H H 0 215.019 224.449 237.643 +GS0 H37 H37 H H 0 213.977 225.598 237.941 +GS0 H38 H38 H H 0 215.818 226.293 236.699 +GS0 H39 H39 H H 0 213.864 227.611 236.563 +GS0 H40 H40 H H 0 213.440 226.863 235.231 +GS0 H41 H41 H H 0 214.734 227.779 235.249 +GS0 H42 H42 H H 0 207.266 219.909 239.277 +GS0 H43 H43 H H 0 207.168 221.333 238.593 +GS0 H44 H44 H H 0 207.063 225.983 246.438 +GS0 H45 H45 H H 0 207.293 225.064 247.694 +GS0 H47 H47 H H 0 206.518 220.424 236.579 +GS0 H48 H48 H H 0 206.288 218.997 237.225 +GS0 H49 H49 H H 0 204.782 216.629 247.414 +GS0 H50 H50 H H 0 205.411 216.868 248.842 +GS0 H51 H51 H H 0 206.261 216.166 247.713 +GS0 H52 H52 H H 0 207.383 227.304 248.341 +GS0 H53 H53 H H 0 206.130 226.625 249.047 +GS0 H54 H54 H H 0 205.919 227.554 247.772 +GS0 H55 H55 H H 0 204.244 223.503 238.255 +GS0 H56 H56 H H 0 208.878 223.776 237.767 +GS0 H57 H57 H H 0 209.191 224.991 238.737 +GS0 H58 H58 H H 0 208.451 225.249 237.358 +GS0 H59 H59 H H 0 205.121 217.950 242.177 +GS0 H60 H60 H H 0 205.638 220.952 247.662 +GS0 H61 H61 H H 0 204.884 226.388 244.738 +GS0 H62 H62 H H 0 203.021 218.293 240.213 +GS0 H63 H63 H H 0 203.145 218.905 238.753 +GS0 H64 H64 H H 0 202.747 219.839 239.978 +GS0 H65 H65 H H 0 206.571 216.237 245.133 +GS0 H66 H66 H H 0 206.220 216.483 243.617 +GS0 H67 H67 H H 0 205.070 216.117 244.642 +GS0 H68 H68 H H 0 203.699 224.062 249.100 +GS0 H69 H69 H H 0 203.744 222.503 248.802 +GS0 H70 H70 H H 0 203.045 223.487 247.769 +GS0 H71 H71 H H 0 204.768 227.992 241.190 +GS0 H72 H72 H H 0 204.920 227.974 242.769 +GS0 H73 H73 H H 0 203.495 227.754 242.107 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GS0 NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +GS0 ND N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +GS0 C1 C(CCH)(OC)(H)2 +GS0 C10 C(CCCH)(CCHH)(H)2 +GS0 C11 C(CCHH)2(H)2 +GS0 C12 C(CCCH)(CCHH)(H)2 +GS0 C13 C(CCHH)2(CH3)(H) +GS0 C14 C(CCCH)(H)3 +GS0 C15 C(CCCH)(CCHH)(H)2 +GS0 C16 C(CCHH)2(H)2 +GS0 C17 C(CCCH)(CCHH)(H)2 +GS0 C18 C(CCHH)(CH3)2(H) +GS0 C19 C(CCCH)(H)3 +GS0 C1A C[5](C[5]C[5,5a]C[5])(C[5]C[5]CH)(N[5]C[5]){1|C<4>,1|N<2>,2|H<1>,4|C<3>} +GS0 C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){2|C<3>} +GS0 C1C C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +GS0 C1D C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5]H){2|C<3>} +GS0 C2 C(CHHO)(CCC)(H) +GS0 C20 C(CCCH)(H)3 +GS0 C2A C[5](C[5]C[5]N[5])(C[5]C[5]CH)(CCHH)(H){1|C<4>,2|C<3>} +GS0 C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +GS0 C2C C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H){1|C<3>} +GS0 C2D C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} +GS0 C3 C(CCHH)(CH3)(CCH) +GS0 C3A C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H){1|C<3>} +GS0 C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO){1|C<3>} +GS0 C3C C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(H){1|C<3>} +GS0 C3D C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){1|H<1>,3|C<3>} +GS0 C4 C(CCC)(H)3 +GS0 C4A C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +GS0 C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +GS0 C4C C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +GS0 C4D C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a])(C[5]C[5]2){1|H<1>,1|N<2>,1|O<1>,2|C<3>,2|C<4>} +GS0 C5 C(CCHH)(CCC)(H)2 +GS0 C6 C(CCHH)2(H)2 +GS0 C7 C(CCCH)(CCHH)(H)2 +GS0 C8 C(CCHH)2(CH3)(H) +GS0 C9 C(CCCH)(H)3 +GS0 CAA C(C[5]C[5]2H)(CCHH)(H)2 +GS0 CAB C(C[5a]C[5a]2)(CH3)(O) +GS0 CAC C(C[5]C[5]2H)(CH3)(H)2 +GS0 CAD C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(O){1|C<4>,1|N<2>,2|C<3>} +GS0 CBA C(CC[5]HH)(COO)(H)2 +GS0 CBB C(CC[5a]O)(H)3 +GS0 CBC C(CC[5]HH)(H)3 +GS0 CBD C[5](C[5]C[5,5a]C[5])(C[5]C[5,5a]O)(COO)(H){1|C<3>,1|C<4>,2|N<2>} +GS0 CED C(OC)(H)3 +GS0 CGA C(CCHH)(OC)(O) +GS0 CGD C(C[5]C[5]2H)(OC)(O) +GS0 CHA C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]CH){1|H<1>,1|O<1>,2|C<4>,3|C<3>} +GS0 CHB C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +GS0 CHC C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +GS0 CHD C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +GS0 CMA C(C[5]C[5]2H)(H)3 +GS0 CMB C(C[5a]C[5a]2)(H)3 +GS0 CMC C(C[5]C[5]2H)(H)3 +GS0 CMD C(C[5a]C[5,5a]C[5a])(H)3 +GS0 NA N[5](C[5]C[5]2)(C[5]C[5]C){1|C<3>,2|H<1>,3|C<4>} +GS0 NC N[5](C[5]C[5]C)2{2|C<4>,2|H<1>} +GS0 O1A O(CCO) +GS0 O1D O(CC[5]O) +GS0 O2A O(CCHH)(CCO) +GS0 O2D O(CC[5]O)(CH3) +GS0 OBB O(CC[5a]C) +GS0 OBD O(C[5]C[5,5a]C[5]) +GS0 H1 H(CCHO) +GS0 H2 H(CCHO) +GS0 H3 H(CCCH) +GS0 H4 H(CCCH) +GS0 H5 H(CCCH) +GS0 H6 H(CCCH) +GS0 H7 H(CCCH) +GS0 H8 H(CCCH) +GS0 H9 H(CC3) +GS0 H10 H(CCHH) +GS0 H11 H(CCHH) +GS0 H12 H(CCHH) +GS0 H13 H(CCCH) +GS0 H14 H(CCCH) +GS0 H15 H(CCCH) +GS0 H16 H(CCCH) +GS0 H17 H(CCCH) +GS0 H18 H(CCCH) +GS0 H19 H(CC3) +GS0 H20 H(CCHH) +GS0 H21 H(CCHH) +GS0 H22 H(CCHH) +GS0 H23 H(CCC) +GS0 H25 H(CCHH) +GS0 H26 H(CCHH) +GS0 H27 H(CCHH) +GS0 H24 H(C[5]C[5]2C) +GS0 H75 H(C[5]C[5]2C) +GS0 H28 H(C[5]C[5]2C) +GS0 H76 H(C[5]C[5]2C) +GS0 H29 H(CCHH) +GS0 H30 H(CCHH) +GS0 H31 H(CCHH) +GS0 H32 H(CCCH) +GS0 H33 H(CCCH) +GS0 H34 H(CCCH) +GS0 H35 H(CCCH) +GS0 H36 H(CCCH) +GS0 H37 H(CCCH) +GS0 H38 H(CC3) +GS0 H39 H(CCHH) +GS0 H40 H(CCHH) +GS0 H41 H(CCHH) +GS0 H42 H(CC[5]CH) +GS0 H43 H(CC[5]CH) +GS0 H44 H(CC[5]CH) +GS0 H45 H(CC[5]CH) +GS0 H47 H(CCCH) +GS0 H48 H(CCCH) +GS0 H49 H(CCHH) +GS0 H50 H(CCHH) +GS0 H51 H(CCHH) +GS0 H52 H(CCHH) +GS0 H53 H(CCHH) +GS0 H54 H(CCHH) +GS0 H55 H(C[5]C[5]2C) +GS0 H56 H(CHHO) +GS0 H57 H(CHHO) +GS0 H58 H(CHHO) +GS0 H59 H(CC[5a]C[5]) +GS0 H60 H(CC[5a]C[5]) +GS0 H61 H(CC[5a]C[5]) +GS0 H62 H(CC[5]HH) +GS0 H63 H(CC[5]HH) +GS0 H64 H(CC[5]HH) +GS0 H65 H(CC[5a]HH) +GS0 H66 H(CC[5a]HH) +GS0 H67 H(CC[5a]HH) +GS0 H68 H(CC[5]HH) +GS0 H69 H(CC[5]HH) +GS0 H70 H(CC[5]HH) +GS0 H71 H(CC[5a]HH) +GS0 H72 H(CC[5a]HH) +GS0 H73 H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +GS0 NB MG SINGLE n 2.13 0.09 2.13 0.09 +GS0 ND MG SINGLE n 2.13 0.09 2.13 0.09 +GS0 NA MG SINGLE n 2.13 0.09 2.13 0.09 +GS0 NC MG SINGLE n 2.13 0.09 2.13 0.09 +GS0 NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +GS0 NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +GS0 ND C1D SINGLE y 1.388 0.0200 1.388 0.0200 +GS0 ND C4D SINGLE y 1.388 0.0200 1.388 0.0200 +GS0 C1 C2 SINGLE n 1.481 0.0200 1.481 0.0200 +GS0 C1 O2A SINGLE n 1.447 0.0143 1.447 0.0143 +GS0 C10 C11 SINGLE n 1.531 0.0135 1.531 0.0135 +GS0 C10 C8 SINGLE n 1.516 0.0200 1.516 0.0200 +GS0 C11 C12 SINGLE n 1.531 0.0135 1.531 0.0135 +GS0 C12 C13 SINGLE n 1.516 0.0200 1.516 0.0200 +GS0 C13 C14 SINGLE n 1.524 0.0200 1.524 0.0200 +GS0 C13 C15 SINGLE n 1.516 0.0200 1.516 0.0200 +GS0 C15 C16 SINGLE n 1.531 0.0135 1.531 0.0135 +GS0 C16 C17 SINGLE n 1.531 0.0135 1.531 0.0135 +GS0 C17 C18 SINGLE n 1.508 0.0200 1.508 0.0200 +GS0 C18 C19 SINGLE n 1.519 0.0200 1.519 0.0200 +GS0 C18 C20 SINGLE n 1.519 0.0200 1.519 0.0200 +GS0 C1A C2A SINGLE n 1.510 0.0135 1.510 0.0135 +GS0 C1A CHA SINGLE n 1.381 0.0127 1.381 0.0127 +GS0 C1A NA DOUBLE n 1.369 0.0152 1.369 0.0152 +GS0 C1B C2B DOUBLE y 1.379 0.0175 1.379 0.0175 +GS0 C1B CHB SINGLE n 1.435 0.0190 1.435 0.0190 +GS0 C1C C2C SINGLE n 1.522 0.0143 1.522 0.0143 +GS0 C1C CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +GS0 C1C NC SINGLE n 1.365 0.0200 1.365 0.0200 +GS0 C1D C2D SINGLE y 1.403 0.0200 1.403 0.0200 +GS0 C1D CHD DOUBLE n 1.435 0.0190 1.435 0.0190 +GS0 C2 C3 DOUBLE n 1.330 0.0100 1.330 0.0100 +GS0 C2A C3A SINGLE n 1.558 0.0100 1.558 0.0100 +GS0 C2A CAA SINGLE n 1.530 0.0133 1.530 0.0133 +GS0 C2B C3B SINGLE y 1.399 0.0200 1.399 0.0200 +GS0 C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +GS0 C2C C3C SINGLE n 1.540 0.0103 1.540 0.0103 +GS0 C2C CMC SINGLE n 1.522 0.0172 1.522 0.0172 +GS0 C2D C3D DOUBLE y 1.421 0.0200 1.421 0.0200 +GS0 C2D CMD SINGLE n 1.493 0.0100 1.493 0.0100 +GS0 C3 C4 SINGLE n 1.506 0.0100 1.506 0.0100 +GS0 C3 C5 SINGLE n 1.510 0.0101 1.510 0.0101 +GS0 C3A C4A SINGLE n 1.522 0.0143 1.522 0.0143 +GS0 C3A CMA SINGLE n 1.522 0.0172 1.522 0.0172 +GS0 C3B C4B DOUBLE y 1.402 0.0197 1.402 0.0197 +GS0 C3B CAB SINGLE n 1.466 0.0100 1.466 0.0100 +GS0 C3C C4C SINGLE n 1.521 0.0135 1.521 0.0135 +GS0 C3C CAC SINGLE n 1.537 0.0200 1.537 0.0200 +GS0 C3D C4D SINGLE y 1.395 0.0200 1.395 0.0200 +GS0 C3D CAD SINGLE n 1.467 0.0164 1.467 0.0164 +GS0 C4A CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +GS0 C4A NA SINGLE n 1.349 0.0124 1.349 0.0124 +GS0 C4B CHC SINGLE n 1.440 0.0200 1.440 0.0200 +GS0 C4C CHD SINGLE n 1.393 0.0200 1.393 0.0200 +GS0 C4C NC DOUBLE n 1.365 0.0200 1.365 0.0200 +GS0 C4D CHA DOUBLE n 1.461 0.0200 1.461 0.0200 +GS0 C5 C6 SINGLE n 1.515 0.0200 1.515 0.0200 +GS0 C6 C7 SINGLE n 1.518 0.0200 1.518 0.0200 +GS0 C7 C8 SINGLE n 1.516 0.0200 1.516 0.0200 +GS0 C8 C9 SINGLE n 1.524 0.0200 1.524 0.0200 +GS0 CAA CBA SINGLE n 1.526 0.0118 1.526 0.0118 +GS0 CAB CBB SINGLE n 1.495 0.0200 1.495 0.0200 +GS0 CAB OBB DOUBLE n 1.227 0.0200 1.227 0.0200 +GS0 CAC CBC SINGLE n 1.514 0.0200 1.514 0.0200 +GS0 CAD CBD SINGLE n 1.579 0.0100 1.579 0.0100 +GS0 CAD OBD DOUBLE n 1.223 0.0100 1.223 0.0100 +GS0 CBA CGA SINGLE n 1.498 0.0167 1.498 0.0167 +GS0 CBD CGD SINGLE n 1.518 0.0100 1.518 0.0100 +GS0 CBD CHA SINGLE n 1.518 0.0100 1.518 0.0100 +GS0 CED O2D SINGLE n 1.449 0.0100 1.449 0.0100 +GS0 CGA O1A DOUBLE n 1.205 0.0181 1.205 0.0181 +GS0 CGA O2A SINGLE n 1.343 0.0157 1.343 0.0157 +GS0 CGD O1D DOUBLE n 1.200 0.0109 1.200 0.0109 +GS0 CGD O2D SINGLE n 1.331 0.0167 1.331 0.0167 +GS0 C1 H1 SINGLE n 1.092 0.0100 0.982 0.0200 +GS0 C1 H2 SINGLE n 1.092 0.0100 0.982 0.0200 +GS0 C10 H3 SINGLE n 1.092 0.0100 0.982 0.0111 +GS0 C10 H4 SINGLE n 1.092 0.0100 0.982 0.0111 +GS0 C11 H5 SINGLE n 1.092 0.0100 0.982 0.0163 +GS0 C11 H6 SINGLE n 1.092 0.0100 0.982 0.0163 +GS0 C12 H7 SINGLE n 1.092 0.0100 0.982 0.0111 +GS0 C12 H8 SINGLE n 1.092 0.0100 0.982 0.0111 +GS0 C13 H9 SINGLE n 1.092 0.0100 0.994 0.0103 +GS0 C14 H10 SINGLE n 1.092 0.0100 0.972 0.0156 +GS0 C14 H11 SINGLE n 1.092 0.0100 0.972 0.0156 +GS0 C14 H12 SINGLE n 1.092 0.0100 0.972 0.0156 +GS0 C15 H13 SINGLE n 1.092 0.0100 0.982 0.0111 +GS0 C15 H14 SINGLE n 1.092 0.0100 0.982 0.0111 +GS0 C16 H15 SINGLE n 1.092 0.0100 0.982 0.0163 +GS0 C16 H16 SINGLE n 1.092 0.0100 0.982 0.0163 +GS0 C17 H17 SINGLE n 1.092 0.0100 0.982 0.0111 +GS0 C17 H18 SINGLE n 1.092 0.0100 0.982 0.0111 +GS0 C18 H19 SINGLE n 1.092 0.0100 0.992 0.0164 +GS0 C19 H20 SINGLE n 1.092 0.0100 0.972 0.0156 +GS0 C19 H21 SINGLE n 1.092 0.0100 0.972 0.0156 +GS0 C19 H22 SINGLE n 1.092 0.0100 0.972 0.0156 +GS0 C2 H23 SINGLE n 1.085 0.0150 0.943 0.0155 +GS0 C20 H25 SINGLE n 1.092 0.0100 0.972 0.0156 +GS0 C20 H26 SINGLE n 1.092 0.0100 0.972 0.0156 +GS0 C20 H27 SINGLE n 1.092 0.0100 0.972 0.0156 +GS0 C2A H24 SINGLE n 1.092 0.0100 0.992 0.0161 +GS0 C2C H75 SINGLE n 1.092 0.0100 0.994 0.0103 +GS0 C3A H28 SINGLE n 1.092 0.0100 0.994 0.0103 +GS0 C3C H76 SINGLE n 1.092 0.0100 0.993 0.0101 +GS0 C4 H29 SINGLE n 1.092 0.0100 0.969 0.0191 +GS0 C4 H30 SINGLE n 1.092 0.0100 0.969 0.0191 +GS0 C4 H31 SINGLE n 1.092 0.0100 0.969 0.0191 +GS0 C5 H32 SINGLE n 1.092 0.0100 0.977 0.0121 +GS0 C5 H33 SINGLE n 1.092 0.0100 0.977 0.0121 +GS0 C6 H34 SINGLE n 1.092 0.0100 0.982 0.0161 +GS0 C6 H35 SINGLE n 1.092 0.0100 0.982 0.0161 +GS0 C7 H36 SINGLE n 1.092 0.0100 0.982 0.0111 +GS0 C7 H37 SINGLE n 1.092 0.0100 0.982 0.0111 +GS0 C8 H38 SINGLE n 1.092 0.0100 0.994 0.0103 +GS0 C9 H39 SINGLE n 1.092 0.0100 0.972 0.0156 +GS0 C9 H40 SINGLE n 1.092 0.0100 0.972 0.0156 +GS0 C9 H41 SINGLE n 1.092 0.0100 0.972 0.0156 +GS0 CAA H42 SINGLE n 1.092 0.0100 0.985 0.0191 +GS0 CAA H43 SINGLE n 1.092 0.0100 0.985 0.0191 +GS0 CAC H44 SINGLE n 1.092 0.0100 0.977 0.0163 +GS0 CAC H45 SINGLE n 1.092 0.0100 0.977 0.0163 +GS0 CBA H47 SINGLE n 1.092 0.0100 0.981 0.0172 +GS0 CBA H48 SINGLE n 1.092 0.0100 0.981 0.0172 +GS0 CBB H49 SINGLE n 1.092 0.0100 0.967 0.0175 +GS0 CBB H50 SINGLE n 1.092 0.0100 0.967 0.0175 +GS0 CBB H51 SINGLE n 1.092 0.0100 0.967 0.0175 +GS0 CBC H52 SINGLE n 1.092 0.0100 0.976 0.0140 +GS0 CBC H53 SINGLE n 1.092 0.0100 0.976 0.0140 +GS0 CBC H54 SINGLE n 1.092 0.0100 0.976 0.0140 +GS0 CBD H55 SINGLE n 1.092 0.0100 0.995 0.0100 +GS0 CED H56 SINGLE n 1.092 0.0100 0.971 0.0163 +GS0 CED H57 SINGLE n 1.092 0.0100 0.971 0.0163 +GS0 CED H58 SINGLE n 1.092 0.0100 0.971 0.0163 +GS0 CHB H59 SINGLE n 1.085 0.0150 0.944 0.0100 +GS0 CHC H60 SINGLE n 1.085 0.0150 0.944 0.0100 +GS0 CHD H61 SINGLE n 1.085 0.0150 0.944 0.0100 +GS0 CMA H62 SINGLE n 1.092 0.0100 0.975 0.0200 +GS0 CMA H63 SINGLE n 1.092 0.0100 0.975 0.0200 +GS0 CMA H64 SINGLE n 1.092 0.0100 0.975 0.0200 +GS0 CMB H65 SINGLE n 1.092 0.0100 0.971 0.0135 +GS0 CMB H66 SINGLE n 1.092 0.0100 0.971 0.0135 +GS0 CMB H67 SINGLE n 1.092 0.0100 0.971 0.0135 +GS0 CMC H68 SINGLE n 1.092 0.0100 0.975 0.0200 +GS0 CMC H69 SINGLE n 1.092 0.0100 0.975 0.0200 +GS0 CMC H70 SINGLE n 1.092 0.0100 0.975 0.0200 +GS0 CMD H71 SINGLE n 1.092 0.0100 0.972 0.0113 +GS0 CMD H72 SINGLE n 1.092 0.0100 0.972 0.0113 +GS0 CMD H73 SINGLE n 1.092 0.0100 0.972 0.0113 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +GS0 MG NB C1B 127.1020 5.0 +GS0 MG NB C4B 127.1020 5.0 +GS0 MG ND C1D 126.8340 5.0 +GS0 MG ND C4D 126.8340 5.0 +GS0 MG NA C1A 125.9545 5.0 +GS0 MG NA C4A 125.9545 5.0 +GS0 MG NC C1C 125.6290 5.0 +GS0 MG NC C4C 125.6290 5.0 +GS0 C1B NB C4B 105.796 3.00 +GS0 C1D ND C4D 106.332 3.00 +GS0 C2 C1 O2A 109.743 3.00 +GS0 C2 C1 H1 109.744 1.70 +GS0 C2 C1 H2 109.744 1.70 +GS0 O2A C1 H1 109.337 1.50 +GS0 O2A C1 H2 109.337 1.50 +GS0 H1 C1 H2 108.530 1.50 +GS0 C11 C10 C8 113.555 1.50 +GS0 C11 C10 H3 108.411 1.50 +GS0 C11 C10 H4 108.411 1.50 +GS0 C8 C10 H3 108.535 1.50 +GS0 C8 C10 H4 108.535 1.50 +GS0 H3 C10 H4 107.516 1.50 +GS0 C10 C11 C12 114.412 3.00 +GS0 C10 C11 H5 108.686 1.50 +GS0 C10 C11 H6 108.686 1.50 +GS0 C12 C11 H5 108.686 1.50 +GS0 C12 C11 H6 108.686 1.50 +GS0 H5 C11 H6 107.566 1.82 +GS0 C11 C12 C13 113.555 1.50 +GS0 C11 C12 H7 108.411 1.50 +GS0 C11 C12 H8 108.411 1.50 +GS0 C13 C12 H7 108.535 1.50 +GS0 C13 C12 H8 108.535 1.50 +GS0 H7 C12 H8 107.516 1.50 +GS0 C12 C13 C14 111.582 1.50 +GS0 C12 C13 C15 112.181 3.00 +GS0 C12 C13 H9 106.964 2.50 +GS0 C14 C13 C15 111.582 1.50 +GS0 C14 C13 H9 108.047 1.59 +GS0 C15 C13 H9 106.964 2.50 +GS0 C13 C14 H10 109.709 1.50 +GS0 C13 C14 H11 109.709 1.50 +GS0 C13 C14 H12 109.709 1.50 +GS0 H10 C14 H11 109.390 1.50 +GS0 H10 C14 H12 109.390 1.50 +GS0 H11 C14 H12 109.390 1.50 +GS0 C13 C15 C16 113.555 1.50 +GS0 C13 C15 H13 108.535 1.50 +GS0 C13 C15 H14 108.535 1.50 +GS0 C16 C15 H13 108.411 1.50 +GS0 C16 C15 H14 108.411 1.50 +GS0 H13 C15 H14 107.516 1.50 +GS0 C15 C16 C17 114.412 3.00 +GS0 C15 C16 H15 108.686 1.50 +GS0 C15 C16 H16 108.686 1.50 +GS0 C17 C16 H15 108.686 1.50 +GS0 C17 C16 H16 108.686 1.50 +GS0 H15 C16 H16 107.566 1.82 +GS0 C16 C17 C18 115.401 1.50 +GS0 C16 C17 H17 108.411 1.50 +GS0 C16 C17 H18 108.411 1.50 +GS0 C18 C17 H17 108.450 1.50 +GS0 C18 C17 H18 108.450 1.50 +GS0 H17 C17 H18 107.516 1.50 +GS0 C17 C18 C19 111.499 3.00 +GS0 C17 C18 C20 111.499 3.00 +GS0 C17 C18 H19 107.743 1.50 +GS0 C19 C18 C20 110.647 1.82 +GS0 C19 C18 H19 107.962 1.81 +GS0 C20 C18 H19 107.962 1.81 +GS0 C18 C19 H20 109.527 1.50 +GS0 C18 C19 H21 109.527 1.50 +GS0 C18 C19 H22 109.527 1.50 +GS0 H20 C19 H21 109.390 1.50 +GS0 H20 C19 H22 109.390 1.50 +GS0 H21 C19 H22 109.390 1.50 +GS0 C2A C1A CHA 125.976 1.50 +GS0 C2A C1A NA 113.172 1.50 +GS0 CHA C1A NA 120.852 1.50 +GS0 NB C1B C2B 109.291 1.50 +GS0 NB C1B CHB 122.477 3.00 +GS0 C2B C1B CHB 128.232 3.00 +GS0 C2C C1C CHC 121.744 2.05 +GS0 C2C C1C NC 112.663 1.78 +GS0 CHC C1C NC 125.593 3.00 +GS0 ND C1D C2D 109.090 1.50 +GS0 ND C1D CHD 122.578 3.00 +GS0 C2D C1D CHD 128.332 3.00 +GS0 C1 C2 C3 126.687 1.50 +GS0 C1 C2 H23 116.859 3.00 +GS0 C3 C2 H23 116.454 1.50 +GS0 C18 C20 H25 109.527 1.50 +GS0 C18 C20 H26 109.527 1.50 +GS0 C18 C20 H27 109.527 1.50 +GS0 H25 C20 H26 109.390 1.50 +GS0 H25 C20 H27 109.390 1.50 +GS0 H26 C20 H27 109.390 1.50 +GS0 C1A C2A C3A 101.706 1.50 +GS0 C1A C2A CAA 112.476 3.00 +GS0 C1A C2A H24 110.823 3.00 +GS0 C3A C2A CAA 112.326 3.00 +GS0 C3A C2A H24 110.493 3.00 +GS0 CAA C2A H24 108.352 2.14 +GS0 C1B C2B C3B 108.186 3.00 +GS0 C1B C2B CMB 125.622 1.50 +GS0 C3B C2B CMB 126.192 1.55 +GS0 C1C C2C C3C 102.545 1.50 +GS0 C1C C2C CMC 112.951 1.50 +GS0 C1C C2C H75 110.632 3.00 +GS0 C3C C2C CMC 114.019 3.00 +GS0 C3C C2C H75 109.899 3.00 +GS0 CMC C2C H75 106.927 3.00 +GS0 C1D C2D C3D 107.688 3.00 +GS0 C1D C2D CMD 126.278 3.00 +GS0 C3D C2D CMD 126.034 2.54 +GS0 C2 C3 C4 123.136 3.00 +GS0 C2 C3 C5 121.464 3.00 +GS0 C4 C3 C5 115.400 1.50 +GS0 C2A C3A C4A 101.953 1.50 +GS0 C2A C3A CMA 112.414 1.50 +GS0 C2A C3A H28 110.907 3.00 +GS0 C4A C3A CMA 112.951 1.50 +GS0 C4A C3A H28 110.632 3.00 +GS0 CMA C3A H28 106.927 3.00 +GS0 C2B C3B C4B 107.432 3.00 +GS0 C2B C3B CAB 128.774 3.00 +GS0 C4B C3B CAB 123.794 3.00 +GS0 C2C C3C C4C 102.545 1.50 +GS0 C2C C3C CAC 112.961 3.00 +GS0 C2C C3C H76 109.899 3.00 +GS0 C4C C3C CAC 111.549 3.00 +GS0 C4C C3C H76 111.033 3.00 +GS0 CAC C3C H76 108.400 2.05 +GS0 C2D C3D C4D 108.166 3.00 +GS0 C2D C3D CAD 143.238 2.44 +GS0 C4D C3D CAD 108.596 3.00 +GS0 C3 C4 H29 109.593 1.50 +GS0 C3 C4 H30 109.593 1.50 +GS0 C3 C4 H31 109.593 1.50 +GS0 H29 C4 H30 109.310 2.16 +GS0 H29 C4 H31 109.310 2.16 +GS0 H30 C4 H31 109.310 2.16 +GS0 C3A C4A CHB 122.183 2.05 +GS0 C3A C4A NA 113.574 1.50 +GS0 CHB C4A NA 124.242 1.50 +GS0 NB C4B C3B 109.294 2.29 +GS0 NB C4B CHC 121.757 3.00 +GS0 C3B C4B CHC 128.949 3.00 +GS0 C3C C4C CHD 121.986 2.63 +GS0 C3C C4C NC 112.542 1.78 +GS0 CHD C4C NC 125.472 3.00 +GS0 ND C4D C3D 108.723 3.00 +GS0 ND C4D CHA 138.344 3.00 +GS0 C3D C4D CHA 112.932 3.00 +GS0 C3 C5 C6 113.665 2.18 +GS0 C3 C5 H32 108.787 1.50 +GS0 C3 C5 H33 108.787 1.50 +GS0 C6 C5 H32 108.443 1.50 +GS0 C6 C5 H33 108.443 1.50 +GS0 H32 C5 H33 107.670 1.50 +GS0 C5 C6 C7 113.945 2.56 +GS0 C5 C6 H34 108.455 2.25 +GS0 C5 C6 H35 108.455 2.25 +GS0 C7 C6 H34 108.686 1.50 +GS0 C7 C6 H35 108.686 1.50 +GS0 H34 C6 H35 107.566 1.82 +GS0 C6 C7 C8 113.555 1.50 +GS0 C6 C7 H36 108.411 1.50 +GS0 C6 C7 H37 108.411 1.50 +GS0 C8 C7 H36 108.535 1.50 +GS0 C8 C7 H37 108.535 1.50 +GS0 H36 C7 H37 107.516 1.50 +GS0 C10 C8 C7 112.181 3.00 +GS0 C10 C8 C9 111.582 1.50 +GS0 C10 C8 H38 106.964 2.50 +GS0 C7 C8 C9 111.582 1.50 +GS0 C7 C8 H38 106.964 2.50 +GS0 C9 C8 H38 108.047 1.59 +GS0 C8 C9 H39 109.709 1.50 +GS0 C8 C9 H40 109.709 1.50 +GS0 C8 C9 H41 109.709 1.50 +GS0 H39 C9 H40 109.390 1.50 +GS0 H39 C9 H41 109.390 1.50 +GS0 H40 C9 H41 109.390 1.50 +GS0 C2A CAA CBA 114.776 1.50 +GS0 C2A CAA H42 108.647 1.50 +GS0 C2A CAA H43 108.647 1.50 +GS0 CBA CAA H42 108.901 1.50 +GS0 CBA CAA H43 108.901 1.50 +GS0 H42 CAA H43 107.711 1.50 +GS0 C3B CAB CBB 119.704 1.52 +GS0 C3B CAB OBB 120.779 1.85 +GS0 CBB CAB OBB 119.517 1.72 +GS0 C3C CAC CBC 113.110 2.02 +GS0 C3C CAC H44 108.658 1.50 +GS0 C3C CAC H45 108.658 1.50 +GS0 CBC CAC H44 108.987 1.50 +GS0 CBC CAC H45 108.987 1.50 +GS0 H44 CAC H45 107.939 1.50 +GS0 C3D CAD CBD 106.575 1.50 +GS0 C3D CAD OBD 130.496 1.50 +GS0 CBD CAD OBD 122.928 1.50 +GS0 CAA CBA CGA 112.753 3.00 +GS0 CAA CBA H47 108.907 1.50 +GS0 CAA CBA H48 108.907 1.50 +GS0 CGA CBA H47 108.908 1.50 +GS0 CGA CBA H48 108.908 1.50 +GS0 H47 CBA H48 107.539 1.50 +GS0 CAB CBB H49 109.479 1.50 +GS0 CAB CBB H50 109.479 1.50 +GS0 CAB CBB H51 109.479 1.50 +GS0 H49 CBB H50 109.388 2.41 +GS0 H49 CBB H51 109.388 2.41 +GS0 H50 CBB H51 109.388 2.41 +GS0 CAC CBC H52 109.934 3.00 +GS0 CAC CBC H53 109.934 3.00 +GS0 CAC CBC H54 109.934 3.00 +GS0 H52 CBC H53 109.357 2.19 +GS0 H52 CBC H54 109.357 2.19 +GS0 H53 CBC H54 109.357 2.19 +GS0 CAD CBD CGD 108.936 3.00 +GS0 CAD CBD CHA 104.366 1.50 +GS0 CAD CBD H55 112.478 3.00 +GS0 CGD CBD CHA 112.379 1.50 +GS0 CGD CBD H55 108.997 2.84 +GS0 CHA CBD H55 109.659 1.50 +GS0 O2D CED H56 109.385 1.50 +GS0 O2D CED H57 109.385 1.50 +GS0 O2D CED H58 109.385 1.50 +GS0 H56 CED H57 109.526 2.98 +GS0 H56 CED H58 109.526 2.98 +GS0 H57 CED H58 109.526 2.98 +GS0 CBA CGA O1A 125.336 1.50 +GS0 CBA CGA O2A 111.652 1.50 +GS0 O1A CGA O2A 123.012 1.56 +GS0 CBD CGD O1D 124.250 1.50 +GS0 CBD CGD O2D 112.094 1.50 +GS0 O1D CGD O2D 123.655 1.75 +GS0 C1A CHA C4D 128.223 3.00 +GS0 C1A CHA CBD 126.054 1.50 +GS0 C4D CHA CBD 105.724 1.50 +GS0 C1B CHB C4A 126.280 3.00 +GS0 C1B CHB H59 116.999 3.00 +GS0 C4A CHB H59 116.721 1.50 +GS0 C1C CHC C4B 126.280 3.00 +GS0 C1C CHC H60 116.721 1.50 +GS0 C4B CHC H60 116.999 3.00 +GS0 C1D CHD C4C 126.280 3.00 +GS0 C1D CHD H61 116.999 3.00 +GS0 C4C CHD H61 116.721 1.50 +GS0 C3A CMA H62 109.886 1.50 +GS0 C3A CMA H63 109.886 1.50 +GS0 C3A CMA H64 109.886 1.50 +GS0 H62 CMA H63 109.374 2.18 +GS0 H62 CMA H64 109.374 2.18 +GS0 H63 CMA H64 109.374 2.18 +GS0 C2B CMB H65 109.572 1.50 +GS0 C2B CMB H66 109.572 1.50 +GS0 C2B CMB H67 109.572 1.50 +GS0 H65 CMB H66 109.322 1.87 +GS0 H65 CMB H67 109.322 1.87 +GS0 H66 CMB H67 109.322 1.87 +GS0 C2C CMC H68 109.886 1.50 +GS0 C2C CMC H69 109.886 1.50 +GS0 C2C CMC H70 109.886 1.50 +GS0 H68 CMC H69 109.374 2.18 +GS0 H68 CMC H70 109.374 2.18 +GS0 H69 CMC H70 109.374 2.18 +GS0 C2D CMD H71 109.553 1.50 +GS0 C2D CMD H72 109.553 1.50 +GS0 C2D CMD H73 109.553 1.50 +GS0 H71 CMD H72 109.464 1.50 +GS0 H71 CMD H73 109.464 1.50 +GS0 H72 CMD H73 109.464 1.50 +GS0 C1A NA C4A 108.091 1.50 +GS0 C1C NC C4C 108.742 1.50 +GS0 C1 O2A CGA 116.186 3.00 +GS0 CED O2D CGD 116.110 1.50 +GS0 NB MG ND 180.0 5.0 +GS0 NB MG NA 90.0 5.0 +GS0 NB MG NC 90.0 5.0 +GS0 ND MG NA 90.0 5.0 +GS0 ND MG NC 90.0 5.0 +GS0 NA MG NC 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +GS0 const_0 CHB C1B NB C4B 180.000 0.0 1 +GS0 const_1 CHC C4B NB C1B 180.000 0.0 1 +GS0 sp3_sp3_1 C16 C17 C18 C19 -60.000 10.0 3 +GS0 sp3_sp3_2 C17 C18 C19 H20 180.000 10.0 3 +GS0 sp3_sp3_3 C17 C18 C20 H25 60.000 10.0 3 +GS0 sp2_sp3_1 CHA C1A C2A CAA -60.000 20.0 6 +GS0 sp2_sp2_1 C2A C1A CHA C4D 0.000 5.0 2 +GS0 sp2_sp2_2 C2A C1A NA C4A 0.000 5.0 1 +GS0 const_2 CHB C1B C2B CMB 0.000 0.0 1 +GS0 sp2_sp2_3 NB C1B CHB C4A 0.000 5.0 2 +GS0 sp2_sp3_2 CHC C1C C2C CMC -60.000 20.0 6 +GS0 sp2_sp2_4 C2C C1C CHC C4B 180.000 5.0 2 +GS0 sp2_sp2_5 CHC C1C NC C4C 180.000 5.0 1 +GS0 const_3 CHD C1D C2D CMD 0.000 0.0 1 +GS0 sp2_sp2_6 ND C1D CHD C4C 0.000 5.0 2 +GS0 sp2_sp2_7 C1 C2 C3 C4 0.000 5.0 2 +GS0 sp3_sp3_4 CAA C2A C3A CMA -60.000 10.0 3 +GS0 sp3_sp3_5 C1A C2A CAA CBA 180.000 10.0 3 +GS0 const_4 CHD C1D ND C4D 180.000 0.0 1 +GS0 const_5 C3D C4D ND C1D 0.000 0.0 1 +GS0 const_6 CMB C2B C3B CAB 0.000 0.0 1 +GS0 sp2_sp3_3 C1B C2B CMB H65 150.000 20.0 6 +GS0 sp3_sp3_6 CMC C2C C3C CAC -60.000 10.0 3 +GS0 sp3_sp3_7 C1C C2C CMC H68 180.000 10.0 3 +GS0 const_7 CMD C2D C3D C4D 180.000 0.0 1 +GS0 sp2_sp3_4 C1D C2D CMD H71 150.000 20.0 6 +GS0 sp2_sp3_5 C2 C3 C4 H29 0.000 20.0 6 +GS0 sp2_sp3_6 C2 C3 C5 C6 120.000 20.0 6 +GS0 sp2_sp3_7 CHB C4A C3A CMA -60.000 20.0 6 +GS0 sp3_sp3_8 C2A C3A CMA H62 180.000 10.0 3 +GS0 const_8 CAB C3B C4B CHC 0.000 0.0 1 +GS0 sp2_sp2_8 C2B C3B CAB CBB 180.000 5.0 2 +GS0 sp2_sp3_8 CHD C4C C3C CAC -60.000 20.0 6 +GS0 sp3_sp3_9 C2C C3C CAC CBC 180.000 10.0 3 +GS0 const_9 C2D C3D C4D ND 0.000 0.0 1 +GS0 sp2_sp2_9 C2D C3D CAD OBD 0.000 5.0 1 +GS0 sp2_sp2_10 C3A C4A CHB C1B 180.000 5.0 2 +GS0 sp2_sp2_11 CHB C4A NA C1A 180.000 5.0 1 +GS0 sp2_sp3_9 C3 C2 C1 O2A 120.000 20.0 6 +GS0 sp2_sp3_10 C2 C1 O2A CGA 180.000 20.0 3 +GS0 sp2_sp2_12 NB C4B CHC C1C 0.000 5.0 2 +GS0 sp2_sp2_13 C3C C4C CHD C1D 180.000 5.0 2 +GS0 sp2_sp2_14 CHD C4C NC C1C 180.000 5.0 1 +GS0 sp2_sp2_15 ND C4D CHA C1A 0.000 5.0 1 +GS0 sp3_sp3_10 C3 C5 C6 C7 180.000 10.0 3 +GS0 sp3_sp3_11 C5 C6 C7 C8 180.000 10.0 3 +GS0 sp3_sp3_12 C6 C7 C8 C10 180.000 10.0 3 +GS0 sp3_sp3_13 C10 C8 C9 H39 180.000 10.0 3 +GS0 sp3_sp3_14 C2A CAA CBA CGA 180.000 10.0 3 +GS0 sp2_sp3_11 OBB CAB CBB H49 180.000 20.0 6 +GS0 sp3_sp3_15 C11 C10 C8 C7 180.000 10.0 3 +GS0 sp3_sp3_16 C8 C10 C11 C12 180.000 10.0 3 +GS0 sp3_sp3_17 C3C CAC CBC H52 180.000 10.0 3 +GS0 sp2_sp3_12 OBD CAD CBD CGD -60.000 20.0 6 +GS0 sp2_sp3_13 O1A CGA CBA CAA 120.000 20.0 6 +GS0 sp2_sp3_14 O1D CGD CBD CAD 0.000 20.0 6 +GS0 sp2_sp3_15 C1A CHA CBD CGD -60.000 20.0 6 +GS0 sp2_sp3_16 H56 CED O2D CGD -60.000 20.0 3 +GS0 sp2_sp2_16 CBA CGA O2A C1 180.000 5.0 2 +GS0 sp2_sp2_17 O1D CGD O2D CED 0.000 5.0 2 +GS0 sp3_sp3_18 C10 C11 C12 C13 180.000 10.0 3 +GS0 sp3_sp3_19 C11 C12 C13 C14 180.000 10.0 3 +GS0 sp3_sp3_20 C12 C13 C14 H10 180.000 10.0 3 +GS0 sp3_sp3_21 C12 C13 C15 C16 180.000 10.0 3 +GS0 sp3_sp3_22 C13 C15 C16 C17 180.000 10.0 3 +GS0 sp3_sp3_23 C15 C16 C17 C18 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +GS0 chir_1 C13 C12 C15 C14 negative +GS0 chir_2 C18 C17 C19 C20 both +GS0 chir_3 C2A C1A C3A CAA positive +GS0 chir_4 C2C C1C C3C CMC negative +GS0 chir_5 C3A C4A C2A CMA positive +GS0 chir_6 C3C C4C C2C CAC negative +GS0 chir_7 C8 C7 C10 C9 negative +GS0 chir_8 CBD CGD CAD CHA positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +GS0 plan-17 MG 0.060 +GS0 plan-17 NB 0.060 +GS0 plan-17 C1B 0.060 +GS0 plan-17 C4B 0.060 +GS0 plan-18 MG 0.060 +GS0 plan-18 ND 0.060 +GS0 plan-18 C1D 0.060 +GS0 plan-18 C4D 0.060 +GS0 plan-19 MG 0.060 +GS0 plan-19 NA 0.060 +GS0 plan-19 C1A 0.060 +GS0 plan-19 C4A 0.060 +GS0 plan-20 MG 0.060 +GS0 plan-20 NC 0.060 +GS0 plan-20 C1C 0.060 +GS0 plan-20 C4C 0.060 +GS0 plan-1 C1B 0.020 +GS0 plan-1 C2B 0.020 +GS0 plan-1 C3B 0.020 +GS0 plan-1 C4B 0.020 +GS0 plan-1 CAB 0.020 +GS0 plan-1 CHB 0.020 +GS0 plan-1 CHC 0.020 +GS0 plan-1 CMB 0.020 +GS0 plan-1 NB 0.020 +GS0 plan-2 C1D 0.020 +GS0 plan-2 C2D 0.020 +GS0 plan-2 C3D 0.020 +GS0 plan-2 C4D 0.020 +GS0 plan-2 CAD 0.020 +GS0 plan-2 CHA 0.020 +GS0 plan-2 CHD 0.020 +GS0 plan-2 CMD 0.020 +GS0 plan-2 ND 0.020 +GS0 plan-3 C1A 0.020 +GS0 plan-3 C2A 0.020 +GS0 plan-3 CHA 0.020 +GS0 plan-3 NA 0.020 +GS0 plan-4 C1C 0.020 +GS0 plan-4 C2C 0.020 +GS0 plan-4 CHC 0.020 +GS0 plan-4 NC 0.020 +GS0 plan-5 C1 0.020 +GS0 plan-5 C2 0.020 +GS0 plan-5 C3 0.020 +GS0 plan-5 H23 0.020 +GS0 plan-6 C2 0.020 +GS0 plan-6 C3 0.020 +GS0 plan-6 C4 0.020 +GS0 plan-6 C5 0.020 +GS0 plan-7 C3A 0.020 +GS0 plan-7 C4A 0.020 +GS0 plan-7 CHB 0.020 +GS0 plan-7 NA 0.020 +GS0 plan-8 C3C 0.020 +GS0 plan-8 C4C 0.020 +GS0 plan-8 CHD 0.020 +GS0 plan-8 NC 0.020 +GS0 plan-9 C3B 0.020 +GS0 plan-9 CAB 0.020 +GS0 plan-9 CBB 0.020 +GS0 plan-9 OBB 0.020 +GS0 plan-10 C3D 0.020 +GS0 plan-10 CAD 0.020 +GS0 plan-10 CBD 0.020 +GS0 plan-10 OBD 0.020 +GS0 plan-11 CBA 0.020 +GS0 plan-11 CGA 0.020 +GS0 plan-11 O1A 0.020 +GS0 plan-11 O2A 0.020 +GS0 plan-12 CBD 0.020 +GS0 plan-12 CGD 0.020 +GS0 plan-12 O1D 0.020 +GS0 plan-12 O2D 0.020 +GS0 plan-13 C1A 0.020 +GS0 plan-13 C4D 0.020 +GS0 plan-13 CBD 0.020 +GS0 plan-13 CHA 0.020 +GS0 plan-14 C1B 0.020 +GS0 plan-14 C4A 0.020 +GS0 plan-14 CHB 0.020 +GS0 plan-14 H59 0.020 +GS0 plan-15 C1C 0.020 +GS0 plan-15 C4B 0.020 +GS0 plan-15 CHC 0.020 +GS0 plan-15 H60 0.020 +GS0 plan-16 C1D 0.020 +GS0 plan-16 C4C 0.020 +GS0 plan-16 CHD 0.020 +GS0 plan-16 H61 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +GS0 ring-1 NB YES +GS0 ring-1 C1B YES +GS0 ring-1 C2B YES +GS0 ring-1 C3B YES +GS0 ring-1 C4B YES +GS0 ring-2 C1A NO +GS0 ring-2 C2A NO +GS0 ring-2 C3A NO +GS0 ring-2 C4A NO +GS0 ring-2 NA NO +GS0 ring-3 C1C NO +GS0 ring-3 C2C NO +GS0 ring-3 C3C NO +GS0 ring-3 C4C NO +GS0 ring-3 NC NO +GS0 ring-4 ND YES +GS0 ring-4 C1D YES +GS0 ring-4 C2D YES +GS0 ring-4 C3D YES +GS0 ring-4 C4D YES +GS0 ring-5 C3D NO +GS0 ring-5 C4D NO +GS0 ring-5 CAD NO +GS0 ring-5 CBD NO +GS0 ring-5 CHA NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GS0 acedrg 311 'dictionary generator' +GS0 'acedrg_database' 12 'data source' +GS0 rdkit 2019.09.1 'Chemoinformatics tool' +GS0 servalcat 0.4.93 'optimization tool' +GS0 metalCoord 0.1.63 'metal coordination analysis' diff --git a/g/GUH.cif b/g/GUH.cif new file mode 100644 index 000000000..b0623d460 --- /dev/null +++ b/g/GUH.cif @@ -0,0 +1,323 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +GUH GUH "Mo6 cluster" NON-POLYMER 46 26 . + +data_comp_GUH +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +GUH MO1 MO1 MO MO 9.00 44.823 34.362 31.631 +GUH MO4 MO4 MO MO 11.00 46.451 31.787 32.724 +GUH MO6 MO6 MO MO 8.00 48.644 32.223 30.451 +GUH MO7 MO7 MO MO 8.00 46.281 30.312 29.881 +GUH MO2 MO2 MO MO 8.00 43.750 31.578 31.018 +GUH MO3 MO3 MO MO 10.00 47.746 34.677 32.075 +GUH O1 O1 O O -1 44.537 34.836 33.243 +GUH O11 O11 O O -2 47.470 31.046 30.871 +GUH O12 O12 O O -1 47.369 30.556 34.313 +GUH O13 O13 O O -1 43.483 35.389 31.403 +GUH O16 O16 O O -1 49.779 31.059 29.949 +GUH O18 O18 O O -1 49.582 31.848 31.822 +GUH O19 O19 O O -1 47.477 29.372 29.114 +GUH O2 O2 O O -1 45.199 34.390 29.970 +GUH O24 O24 O O -1 42.276 32.369 31.352 +GUH O25 O25 O O -2 45.440 31.503 30.773 +GUH O26 O26 O O -2 47.538 33.124 31.390 +GUH O27 O27 O O -1 47.176 36.139 32.744 +GUH O28 O28 O O -1 46.472 30.793 28.259 +GUH O3 O3 O O -2 46.021 35.567 31.633 +GUH O32 O32 O O -1 49.386 34.974 32.430 +GUH O33 O33 O O -1 48.152 33.894 33.532 +GUH O34 O34 O O -1 50.159 32.993 30.327 +GUH O35 O35 O O -1 48.296 32.888 28.922 +GUH O36 O36 O O -1 46.308 29.421 31.334 +GUH O4 O4 O O -2 46.266 33.896 32.399 +GUH O5 O5 O O -2 44.509 32.730 32.021 +GUH O6 O6 O O -1 43.718 31.890 29.345 +GUH O7 O7 O O -1 43.923 30.826 32.538 +GUH O71 O71 O O -1 45.363 29.110 29.091 +GUH O8 O8 O O -1 43.082 30.027 30.793 +GUH O9 O9 O O -1 47.908 35.373 30.527 +GUH H1 H1 H H 0 43.871 34.415 33.605 +GUH H2 H2 H H 0 46.774 30.023 34.646 +GUH H3 H3 H H 0 42.739 34.986 31.583 +GUH H4 H4 H H 0 49.708 30.906 29.099 +GUH H5 H5 H H 0 49.109 31.600 32.504 +GUH H6 H6 H H 0 47.729 28.686 29.580 +GUH H7 H7 H H 0 44.497 34.454 29.468 +GUH H8 H8 H H 0 41.636 31.822 31.555 +GUH H9 H9 H H 0 47.674 36.445 33.383 +GUH H10 H10 H H 0 46.065 31.542 28.110 +GUH H11 H11 H H 0 49.626 35.787 32.251 +GUH H12 H12 H H 0 47.803 34.273 34.228 +GUH H13 H13 H H 0 50.100 33.835 30.130 +GUH H14 H14 H H 0 47.506 33.242 28.928 +GUH H15 H15 H H 0 45.568 28.992 31.470 +GUH H16 H16 H H 0 42.916 32.038 29.054 +GUH H17 H17 H H 0 43.234 30.928 33.054 +GUH H18 H18 H H 0 44.627 29.409 28.744 +GUH H19 H19 H H 0 42.425 30.030 30.228 +GUH H20 H20 H H 0 48.106 36.217 30.534 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GUH O1 O(H) +GUH O11 O +GUH O12 O(H) +GUH O13 O(H) +GUH O16 O(H) +GUH O18 O(H) +GUH O19 O(H) +GUH O2 O(H) +GUH O24 O(H) +GUH O25 O +GUH O26 O +GUH O27 O(H) +GUH O28 O(H) +GUH O3 O +GUH O32 O(H) +GUH O33 O(H) +GUH O34 O(H) +GUH O35 O(H) +GUH O36 O(H) +GUH O4 O +GUH O5 O +GUH O6 O(H) +GUH O7 O(H) +GUH O71 O(H) +GUH O8 O(H) +GUH O9 O(H) +GUH H1 H(O) +GUH H2 H(O) +GUH H3 H(O) +GUH H4 H(O) +GUH H5 H(O) +GUH H6 H(O) +GUH H7 H(O) +GUH H8 H(O) +GUH H9 H(O) +GUH H10 H(O) +GUH H11 H(O) +GUH H12 H(O) +GUH H13 H(O) +GUH H14 H(O) +GUH H15 H(O) +GUH H16 H(O) +GUH H17 H(O) +GUH H18 H(O) +GUH H19 H(O) +GUH H20 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +GUH O1 MO1 SINGLE n 1.7 0.02 1.7 0.02 +GUH O11 MO4 SINGLE n 2.2 0.2 2.2 0.2 +GUH O11 MO6 SINGLE n 1.7 0.02 1.7 0.02 +GUH O11 MO7 SINGLE n 1.7 0.02 1.7 0.02 +GUH O12 MO4 SINGLE n 2.2 0.2 2.2 0.2 +GUH O13 MO1 SINGLE n 1.7 0.02 1.7 0.02 +GUH O16 MO6 SINGLE n 1.7 0.02 1.7 0.02 +GUH O18 MO6 SINGLE n 1.7 0.02 1.7 0.02 +GUH O19 MO7 SINGLE n 1.7 0.02 1.7 0.02 +GUH O2 MO1 SINGLE n 1.7 0.02 1.7 0.02 +GUH O24 MO2 SINGLE n 1.7 0.02 1.7 0.02 +GUH O25 MO2 SINGLE n 1.7 0.02 1.7 0.02 +GUH O25 MO4 SINGLE n 2.2 0.2 2.2 0.2 +GUH O25 MO7 SINGLE n 1.7 0.02 1.7 0.02 +GUH O26 MO3 SINGLE n 1.7 0.02 1.7 0.02 +GUH O26 MO4 SINGLE n 2.2 0.2 2.2 0.2 +GUH O26 MO6 SINGLE n 1.7 0.02 1.7 0.02 +GUH O27 MO3 SINGLE n 1.7 0.02 1.7 0.02 +GUH O28 MO7 SINGLE n 1.7 0.02 1.7 0.02 +GUH O3 MO1 SINGLE n 1.7 0.02 1.7 0.02 +GUH O3 MO3 SINGLE n 1.970 0.04 1.970 0.04 +GUH O32 MO3 SINGLE n 1.7 0.02 1.7 0.02 +GUH O33 MO3 SINGLE n 1.7 0.02 1.7 0.02 +GUH O34 MO6 SINGLE n 1.7 0.02 1.7 0.02 +GUH O35 MO6 SINGLE n 1.7 0.02 1.7 0.02 +GUH O36 MO7 SINGLE n 1.7 0.02 1.7 0.02 +GUH O4 MO1 SINGLE n 1.7 0.02 1.7 0.02 +GUH O4 MO3 SINGLE n 1.7 0.02 1.7 0.02 +GUH O5 MO1 SINGLE n 1.7 0.02 1.7 0.02 +GUH O5 MO2 SINGLE n 1.7 0.02 1.7 0.02 +GUH O5 MO4 SINGLE n 2.2 0.2 2.2 0.2 +GUH O6 MO2 SINGLE n 1.7 0.02 1.7 0.02 +GUH O7 MO2 SINGLE n 1.7 0.02 1.7 0.02 +GUH O71 MO7 SINGLE n 1.7 0.02 1.7 0.02 +GUH O8 MO2 SINGLE n 1.7 0.02 1.7 0.02 +GUH O9 MO3 SINGLE n 1.7 0.02 1.7 0.02 +GUH O4 MO4 SINGLE n 2.2 0.2 2.2 0.2 +GUH O1 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +GUH O12 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +GUH O13 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +GUH O16 H4 SINGLE n 0.972 0.0180 0.866 0.0200 +GUH O18 H5 SINGLE n 0.972 0.0180 0.866 0.0200 +GUH O19 H6 SINGLE n 0.972 0.0180 0.866 0.0200 +GUH O2 H7 SINGLE n 0.972 0.0180 0.866 0.0200 +GUH O24 H8 SINGLE n 0.972 0.0180 0.866 0.0200 +GUH O27 H9 SINGLE n 0.972 0.0180 0.866 0.0200 +GUH O28 H10 SINGLE n 0.972 0.0180 0.866 0.0200 +GUH O32 H11 SINGLE n 0.972 0.0180 0.866 0.0200 +GUH O33 H12 SINGLE n 0.972 0.0180 0.866 0.0200 +GUH O34 H13 SINGLE n 0.972 0.0180 0.866 0.0200 +GUH O35 H14 SINGLE n 0.972 0.0180 0.866 0.0200 +GUH O36 H15 SINGLE n 0.972 0.0180 0.866 0.0200 +GUH O6 H16 SINGLE n 0.972 0.0180 0.866 0.0200 +GUH O7 H17 SINGLE n 0.972 0.0180 0.866 0.0200 +GUH O71 H18 SINGLE n 0.972 0.0180 0.866 0.0200 +GUH O8 H19 SINGLE n 0.972 0.0180 0.866 0.0200 +GUH O9 H20 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +GUH MO1 O1 H1 109.47 5.0 +GUH MO1 O13 H3 109.47 5.0 +GUH MO1 O2 H7 109.47 5.0 +GUH MO1 O3 MO3 109.47 5.0 +GUH MO1 O4 MO3 109.47 5.0 +GUH MO1 O4 MO4 109.47 5.0 +GUH MO1 O5 MO2 109.47 5.0 +GUH MO1 O5 MO4 109.47 5.0 +GUH MO4 O11 MO6 109.47 5.0 +GUH MO4 O11 MO7 109.47 5.0 +GUH MO4 O12 H2 109.47 5.0 +GUH MO4 O25 MO2 109.47 5.0 +GUH MO4 O25 MO7 109.47 5.0 +GUH MO4 O26 MO3 109.47 5.0 +GUH MO4 O26 MO6 109.47 5.0 +GUH MO4 O5 MO2 109.47 5.0 +GUH MO4 O4 MO3 109.47 5.0 +GUH MO6 O11 MO7 109.47 5.0 +GUH MO6 O16 H4 109.47 5.0 +GUH MO6 O18 H5 109.47 5.0 +GUH MO6 O26 MO3 109.47 5.0 +GUH MO6 O34 H13 109.47 5.0 +GUH MO6 O35 H14 109.47 5.0 +GUH MO7 O19 H6 109.47 5.0 +GUH MO7 O25 MO2 109.47 5.0 +GUH MO7 O28 H10 109.47 5.0 +GUH MO7 O36 H15 109.47 5.0 +GUH MO7 O71 H18 109.47 5.0 +GUH MO2 O24 H8 109.47 5.0 +GUH MO2 O6 H16 109.47 5.0 +GUH MO2 O7 H17 109.47 5.0 +GUH MO2 O8 H19 109.47 5.0 +GUH MO3 O27 H9 109.47 5.0 +GUH MO3 O32 H11 109.47 5.0 +GUH MO3 O33 H12 109.47 5.0 +GUH MO3 O9 H20 109.47 5.0 +GUH O2 MO1 O1 159.78 8.55 +GUH O2 MO1 O13 89.16 10.99 +GUH O2 MO1 O4 89.16 10.99 +GUH O2 MO1 O5 89.16 10.99 +GUH O2 MO1 O3 89.16 10.99 +GUH O1 MO1 O13 89.16 10.99 +GUH O1 MO1 O4 89.16 10.99 +GUH O1 MO1 O5 89.16 10.99 +GUH O1 MO1 O3 89.16 10.99 +GUH O13 MO1 O4 159.85 8.71 +GUH O13 MO1 O5 89.16 10.99 +GUH O13 MO1 O3 89.16 10.99 +GUH O4 MO1 O5 89.16 10.99 +GUH O4 MO1 O3 89.16 10.99 +GUH O5 MO1 O3 159.78 8.55 +GUH O6 MO2 O8 89.15 11.03 +GUH O6 MO2 O25 89.15 11.03 +GUH O6 MO2 O7 159.67 8.5 +GUH O6 MO2 O24 89.15 11.03 +GUH O6 MO2 O5 89.15 11.03 +GUH O8 MO2 O25 89.15 11.03 +GUH O8 MO2 O7 89.15 11.03 +GUH O8 MO2 O24 89.15 11.03 +GUH O8 MO2 O5 159.73 8.64 +GUH O25 MO2 O7 89.15 11.03 +GUH O25 MO2 O24 159.73 8.64 +GUH O25 MO2 O5 89.15 11.03 +GUH O7 MO2 O24 89.15 11.03 +GUH O7 MO2 O5 89.15 11.03 +GUH O24 MO2 O5 89.15 11.03 +GUH O9 MO3 O4 89.15 11.0 +GUH O9 MO3 O26 89.15 11.0 +GUH O9 MO3 O32 89.15 11.0 +GUH O9 MO3 O33 159.73 8.44 +GUH O9 MO3 O27 89.15 11.0 +GUH O4 MO3 O26 89.15 11.0 +GUH O4 MO3 O32 159.79 8.59 +GUH O4 MO3 O33 89.15 11.0 +GUH O4 MO3 O27 89.15 11.0 +GUH O26 MO3 O32 89.15 11.0 +GUH O26 MO3 O33 89.15 11.0 +GUH O26 MO3 O27 159.79 8.59 +GUH O32 MO3 O33 89.15 11.0 +GUH O32 MO3 O27 89.15 11.0 +GUH O33 MO3 O27 89.15 11.0 +GUH O16 MO6 O34 89.17 10.95 +GUH O16 MO6 O35 89.17 10.95 +GUH O16 MO6 O11 89.17 10.95 +GUH O16 MO6 O18 89.17 10.95 +GUH O16 MO6 O26 159.89 8.59 +GUH O34 MO6 O35 89.17 10.95 +GUH O34 MO6 O11 159.89 8.59 +GUH O34 MO6 O18 89.17 10.95 +GUH O34 MO6 O26 89.17 10.95 +GUH O35 MO6 O11 89.17 10.95 +GUH O35 MO6 O18 159.83 8.44 +GUH O35 MO6 O26 89.17 10.95 +GUH O11 MO6 O18 89.17 10.95 +GUH O11 MO6 O26 89.17 10.95 +GUH O18 MO6 O26 89.17 10.95 +GUH O19 MO7 O28 89.15 11.03 +GUH O19 MO7 O71 89.15 11.03 +GUH O19 MO7 O11 89.15 11.03 +GUH O19 MO7 O25 159.63 8.38 +GUH O19 MO7 O36 89.15 11.03 +GUH O28 MO7 O71 89.15 11.03 +GUH O28 MO7 O11 89.15 11.03 +GUH O28 MO7 O25 89.15 11.03 +GUH O28 MO7 O36 159.68 8.51 +GUH O71 MO7 O11 159.68 8.51 +GUH O71 MO7 O25 89.15 11.03 +GUH O71 MO7 O36 89.15 11.03 +GUH O11 MO7 O25 89.15 11.03 +GUH O11 MO7 O36 89.15 11.03 +GUH O25 MO7 O36 89.15 11.03 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GUH acedrg 311 'dictionary generator' +GUH 'acedrg_database' 12 'data source' +GUH rdkit 2019.09.1 'Chemoinformatics tool' +GUH servalcat 0.4.93 'optimization tool' +GUH metalCoord 0.1.63 'metal coordination analysis' diff --git a/g/GWN.cif b/g/GWN.cif new file mode 100644 index 000000000..13e448714 --- /dev/null +++ b/g/GWN.cif @@ -0,0 +1,376 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +GWN GWN "Mo8 cluster" NON-POLYMER 43 28 . + +data_comp_GWN +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +GWN MO1 MO1 MO MO 10.00 44.486 34.179 32.042 +GWN MO3 MO3 MO MO 9.00 47.227 34.273 32.167 +GWN MO4 MO4 MO MO 11.00 45.981 31.938 32.571 +GWN MO6 MO6 MO MO 10.00 48.024 31.628 30.841 +GWN MO7 MO7 MO MO 11.00 45.950 30.156 30.280 +GWN MO5 MO5 MO MO 10.00 44.062 31.157 28.715 +GWN MO8 MO8 MO MO 9.00 46.705 31.554 28.063 +GWN MO2 MO2 MO MO 11.00 43.582 31.654 31.354 +GWN O3 O3 O O -2 45.874 34.790 31.276 +GWN O1 O1 O O -1 44.036 35.383 33.155 +GWN O11 O11 O O -2 46.783 30.767 31.632 +GWN O12 O12 O O -1 46.586 31.427 34.076 +GWN O13 O13 O O -1 43.160 29.721 28.593 +GWN O14 O14 O O -2 45.585 30.395 28.630 +GWN O15 O15 O O -1 43.313 31.543 27.238 +GWN O16 O16 O O -2 46.705 31.581 29.764 +GWN O17 O17 O O -1 46.203 31.581 26.437 +GWN O18 O18 O O -1 49.288 30.988 31.785 +GWN O19 O19 O O -2 47.648 30.106 30.187 +GWN O2 O2 O O -1 43.613 34.838 30.740 +GWN O20 O20 O O -1 47.553 33.017 27.863 +GWN O22 O22 O O -2 45.245 32.346 28.434 +GWN O24 O24 O O -2 43.227 33.052 32.261 +GWN O25 O25 O O -2 44.293 30.543 30.275 +GWN O26 O26 O O -2 47.488 32.589 32.146 +GWN O27 O27 O O -1 47.105 35.868 32.745 +GWN O29 O29 O O -1 47.915 30.608 27.328 +GWN O33 O33 O O -1 48.323 34.078 33.453 +GWN O34 O34 O O -1 49.436 31.917 29.937 +GWN O36 O36 O O -1 45.762 28.491 30.568 +GWN O4 O4 O O -2 45.838 33.602 32.901 +GWN O5 O5 O O -2 44.939 32.664 31.440 +GWN O6 O6 O O -2 43.061 32.034 29.776 +GWN O7 O7 O O -2 44.517 31.079 32.650 +GWN O8 O8 O O -1 42.212 30.745 31.788 +GWN O9 O9 O O -1 48.449 34.781 31.099 +GWN H1 H1 H H 0 43.208 35.269 33.385 +GWN H2 H2 H H 0 45.938 31.383 34.648 +GWN H3 H3 H H 0 42.340 29.873 28.825 +GWN H4 H4 H H 0 42.495 31.785 27.383 +GWN H5 H5 H H 0 45.741 30.875 26.241 +GWN H6 H6 H H 0 49.015 30.731 32.565 +GWN H7 H7 H H 0 42.850 35.142 31.015 +GWN H8 H8 H H 0 47.074 33.614 27.457 +GWN H9 H9 H H 0 46.666 35.884 33.491 +GWN H10 H10 H H 0 47.663 29.779 27.311 +GWN H11 H11 H H 0 47.894 33.953 34.195 +GWN H12 H12 H H 0 49.498 32.750 29.715 +GWN H13 H13 H H 0 45.062 28.202 30.148 +GWN H14 H14 H H 0 41.497 31.204 31.623 +GWN H15 H15 H H 0 48.109 35.035 30.344 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GWN O3 O +GWN O1 O(H) +GWN O11 O +GWN O12 O(H) +GWN O13 O(H) +GWN O14 O +GWN O15 O(H) +GWN O16 O +GWN O17 O(H) +GWN O18 O(H) +GWN O19 O +GWN O2 O(H) +GWN O20 O(H) +GWN O22 O +GWN O24 O +GWN O25 O +GWN O26 O +GWN O27 O(H) +GWN O29 O(H) +GWN O33 O(H) +GWN O34 O(H) +GWN O36 O(H) +GWN O4 O +GWN O5 O +GWN O6 O +GWN O7 O +GWN O8 O(H) +GWN O9 O(H) +GWN H1 H(O) +GWN H2 H(O) +GWN H3 H(O) +GWN H4 H(O) +GWN H5 H(O) +GWN H6 H(O) +GWN H7 H(O) +GWN H8 H(O) +GWN H9 H(O) +GWN H10 H(O) +GWN H11 H(O) +GWN H12 H(O) +GWN H13 H(O) +GWN H14 H(O) +GWN H15 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +GWN O3 MO1 SINGLE n 1.7 0.02 1.7 0.02 +GWN O3 MO3 SINGLE n 1.7 0.02 1.7 0.02 +GWN O1 MO1 SINGLE n 1.7 0.02 1.7 0.02 +GWN O11 MO4 SINGLE n 1.7 0.02 1.7 0.02 +GWN O11 MO6 SINGLE n 1.7 0.02 1.7 0.02 +GWN O11 MO7 SINGLE n 1.7 0.02 1.7 0.02 +GWN O12 MO4 SINGLE n 1.7 0.02 1.7 0.02 +GWN O13 MO5 SINGLE n 1.7 0.02 1.7 0.02 +GWN O14 MO5 SINGLE n 1.7 0.02 1.7 0.02 +GWN O14 MO7 SINGLE n 1.7 0.02 1.7 0.02 +GWN O14 MO8 SINGLE n 1.7 0.02 1.7 0.02 +GWN O15 MO5 SINGLE n 1.7 0.02 1.7 0.02 +GWN O16 MO6 SINGLE n 1.7 0.02 1.7 0.02 +GWN O16 MO7 SINGLE n 1.7 0.02 1.7 0.02 +GWN O16 MO8 SINGLE n 1.7 0.02 1.7 0.02 +GWN O17 MO8 SINGLE n 1.7 0.02 1.7 0.02 +GWN O18 MO6 SINGLE n 1.7 0.02 1.7 0.02 +GWN O19 MO6 SINGLE n 1.7 0.02 1.7 0.02 +GWN O19 MO7 SINGLE n 1.7 0.02 1.7 0.02 +GWN O2 MO1 SINGLE n 1.7 0.02 1.7 0.02 +GWN O20 MO8 SINGLE n 1.7 0.02 1.7 0.02 +GWN O22 MO5 SINGLE n 1.7 0.02 1.7 0.02 +GWN O22 MO8 SINGLE n 1.7 0.02 1.7 0.02 +GWN O24 MO1 SINGLE n 1.7 0.02 1.7 0.02 +GWN O24 MO2 SINGLE n 1.7 0.02 1.7 0.02 +GWN O25 MO2 SINGLE n 1.7 0.02 1.7 0.02 +GWN O25 MO5 SINGLE n 1.7 0.02 1.7 0.02 +GWN O25 MO7 SINGLE n 1.7 0.02 1.7 0.02 +GWN O26 MO3 SINGLE n 1.7 0.02 1.7 0.02 +GWN O26 MO4 SINGLE n 1.7 0.02 1.7 0.02 +GWN O26 MO6 SINGLE n 1.7 0.02 1.7 0.02 +GWN O27 MO3 SINGLE n 1.7 0.02 1.7 0.02 +GWN O29 MO8 SINGLE n 1.7 0.02 1.7 0.02 +GWN O33 MO3 SINGLE n 1.7 0.02 1.7 0.02 +GWN O34 MO6 SINGLE n 1.7 0.02 1.7 0.02 +GWN O36 MO7 SINGLE n 1.7 0.02 1.7 0.02 +GWN O4 MO1 SINGLE n 1.7 0.02 1.7 0.02 +GWN O4 MO3 SINGLE n 1.7 0.02 1.7 0.02 +GWN O4 MO4 SINGLE n 1.7 0.02 1.7 0.02 +GWN O5 MO1 SINGLE n 1.7 0.02 1.7 0.02 +GWN O5 MO2 SINGLE n 1.7 0.02 1.7 0.02 +GWN O5 MO4 SINGLE n 1.7 0.02 1.7 0.02 +GWN O6 MO2 SINGLE n 1.7 0.02 1.7 0.02 +GWN O6 MO5 SINGLE n 1.7 0.02 1.7 0.02 +GWN O7 MO2 SINGLE n 1.7 0.02 1.7 0.02 +GWN O7 MO4 SINGLE n 1.7 0.02 1.7 0.02 +GWN O8 MO2 SINGLE n 1.7 0.02 1.7 0.02 +GWN O9 MO3 SINGLE n 1.7 0.02 1.7 0.02 +GWN O1 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +GWN O12 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +GWN O13 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +GWN O15 H4 SINGLE n 0.972 0.0180 0.866 0.0200 +GWN O17 H5 SINGLE n 0.972 0.0180 0.866 0.0200 +GWN O18 H6 SINGLE n 0.972 0.0180 0.866 0.0200 +GWN O2 H7 SINGLE n 0.972 0.0180 0.866 0.0200 +GWN O20 H8 SINGLE n 0.972 0.0180 0.866 0.0200 +GWN O27 H9 SINGLE n 0.972 0.0180 0.866 0.0200 +GWN O29 H10 SINGLE n 0.972 0.0180 0.866 0.0200 +GWN O33 H11 SINGLE n 0.972 0.0180 0.866 0.0200 +GWN O34 H12 SINGLE n 0.972 0.0180 0.866 0.0200 +GWN O36 H13 SINGLE n 0.972 0.0180 0.866 0.0200 +GWN O8 H14 SINGLE n 0.972 0.0180 0.866 0.0200 +GWN O9 H15 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +GWN MO1 O3 MO3 109.47 5.0 +GWN MO1 O1 H1 109.47 5.0 +GWN MO1 O2 H7 109.47 5.0 +GWN MO1 O24 MO2 109.47 5.0 +GWN MO1 O4 MO3 109.47 5.0 +GWN MO1 O4 MO4 109.47 5.0 +GWN MO1 O5 MO2 109.47 5.0 +GWN MO1 O5 MO4 109.47 5.0 +GWN MO3 O26 MO4 109.47 5.0 +GWN MO3 O26 MO6 109.47 5.0 +GWN MO3 O27 H9 109.47 5.0 +GWN MO3 O33 H11 109.47 5.0 +GWN MO3 O4 MO4 109.47 5.0 +GWN MO3 O9 H15 109.47 5.0 +GWN MO4 O11 MO6 109.47 5.0 +GWN MO4 O11 MO7 109.47 5.0 +GWN MO4 O12 H2 109.47 5.0 +GWN MO4 O26 MO6 109.47 5.0 +GWN MO4 O5 MO2 109.47 5.0 +GWN MO4 O7 MO2 109.47 5.0 +GWN MO6 O11 MO7 109.47 5.0 +GWN MO6 O16 MO7 109.47 5.0 +GWN MO6 O16 MO8 109.47 5.0 +GWN MO6 O18 H6 109.47 5.0 +GWN MO6 O19 MO7 109.47 5.0 +GWN MO6 O34 H12 109.47 5.0 +GWN MO7 O14 MO5 109.47 5.0 +GWN MO7 O14 MO8 109.47 5.0 +GWN MO7 O16 MO8 109.47 5.0 +GWN MO7 O25 MO2 109.47 5.0 +GWN MO7 O25 MO5 109.47 5.0 +GWN MO7 O36 H13 109.47 5.0 +GWN MO5 O13 H3 109.47 5.0 +GWN MO5 O14 MO8 109.47 5.0 +GWN MO5 O15 H4 109.47 5.0 +GWN MO5 O22 MO8 109.47 5.0 +GWN MO5 O25 MO2 109.47 5.0 +GWN MO5 O6 MO2 109.47 5.0 +GWN MO8 O17 H5 109.47 5.0 +GWN MO8 O20 H8 109.47 5.0 +GWN MO8 O29 H10 109.47 5.0 +GWN MO2 O8 H14 109.47 5.0 +GWN O1 MO1 O2 89.15 11.03 +GWN O1 MO1 O24 89.15 11.03 +GWN O1 MO1 O4 89.15 11.03 +GWN O1 MO1 O5 159.65 8.43 +GWN O1 MO1 O3 89.15 11.03 +GWN O2 MO1 O24 89.15 11.03 +GWN O2 MO1 O4 159.65 8.43 +GWN O2 MO1 O5 89.15 11.03 +GWN O2 MO1 O3 89.15 11.03 +GWN O24 MO1 O4 89.15 11.03 +GWN O24 MO1 O5 89.15 11.03 +GWN O24 MO1 O3 159.65 8.43 +GWN O4 MO1 O5 89.15 11.03 +GWN O4 MO1 O3 89.15 11.03 +GWN O5 MO1 O3 89.15 11.03 +GWN O25 MO2 O6 89.16 11.0 +GWN O25 MO2 O8 89.16 11.0 +GWN O25 MO2 O7 89.16 11.0 +GWN O25 MO2 O24 159.73 8.44 +GWN O25 MO2 O5 89.16 11.0 +GWN O6 MO2 O8 89.16 11.0 +GWN O6 MO2 O7 159.79 8.59 +GWN O6 MO2 O24 89.16 11.0 +GWN O6 MO2 O5 89.16 11.0 +GWN O8 MO2 O7 89.16 11.0 +GWN O8 MO2 O24 89.16 11.0 +GWN O8 MO2 O5 159.79 8.59 +GWN O7 MO2 O24 89.16 11.0 +GWN O7 MO2 O5 89.16 11.0 +GWN O24 MO2 O5 89.16 11.0 +GWN O4 MO3 O3 89.15 11.04 +GWN O4 MO3 O26 89.15 11.04 +GWN O4 MO3 O33 89.15 11.04 +GWN O4 MO3 O9 159.67 8.53 +GWN O4 MO3 O27 89.15 11.04 +GWN O3 MO3 O26 89.15 11.04 +GWN O3 MO3 O33 159.62 8.39 +GWN O3 MO3 O9 89.15 11.04 +GWN O3 MO3 O27 89.15 11.04 +GWN O26 MO3 O33 89.15 11.04 +GWN O26 MO3 O9 89.15 11.04 +GWN O26 MO3 O27 159.62 8.39 +GWN O33 MO3 O9 89.15 11.04 +GWN O33 MO3 O27 89.15 11.04 +GWN O9 MO3 O27 89.15 11.04 +GWN O11 MO4 O12 89.16 10.96 +GWN O11 MO4 O7 89.16 10.96 +GWN O11 MO4 O4 159.92 8.71 +GWN O11 MO4 O5 89.16 10.96 +GWN O11 MO4 O26 89.16 10.96 +GWN O12 MO4 O7 89.16 10.96 +GWN O12 MO4 O4 89.16 10.96 +GWN O12 MO4 O5 159.92 8.71 +GWN O12 MO4 O26 89.16 10.96 +GWN O7 MO4 O4 89.16 10.96 +GWN O7 MO4 O5 89.16 10.96 +GWN O7 MO4 O26 159.92 8.71 +GWN O4 MO4 O5 89.16 10.96 +GWN O4 MO4 O26 89.16 10.96 +GWN O5 MO4 O26 89.16 10.96 +GWN O13 MO5 O14 89.16 11.0 +GWN O13 MO5 O25 89.16 11.0 +GWN O13 MO5 O15 89.16 11.0 +GWN O13 MO5 O22 159.74 8.51 +GWN O13 MO5 O6 89.16 11.0 +GWN O14 MO5 O25 89.16 11.0 +GWN O14 MO5 O15 89.16 11.0 +GWN O14 MO5 O22 89.16 11.0 +GWN O14 MO5 O6 159.81 8.66 +GWN O25 MO5 O15 159.81 8.66 +GWN O25 MO5 O22 89.16 11.0 +GWN O25 MO5 O6 89.16 11.0 +GWN O15 MO5 O22 89.16 11.0 +GWN O15 MO5 O6 89.16 11.0 +GWN O22 MO5 O6 89.16 11.0 +GWN O19 MO6 O16 89.16 11.01 +GWN O19 MO6 O34 89.16 11.01 +GWN O19 MO6 O11 89.16 11.01 +GWN O19 MO6 O18 89.16 11.01 +GWN O19 MO6 O26 159.73 8.51 +GWN O16 MO6 O34 89.16 11.01 +GWN O16 MO6 O11 89.16 11.01 +GWN O16 MO6 O18 159.79 8.66 +GWN O16 MO6 O26 89.16 11.01 +GWN O34 MO6 O11 159.79 8.66 +GWN O34 MO6 O18 89.16 11.01 +GWN O34 MO6 O26 89.16 11.01 +GWN O11 MO6 O18 89.16 11.01 +GWN O11 MO6 O26 89.16 11.01 +GWN O18 MO6 O26 89.16 11.01 +GWN O14 MO7 O19 89.15 11.02 +GWN O14 MO7 O25 89.15 11.02 +GWN O14 MO7 O16 89.15 11.02 +GWN O14 MO7 O11 159.74 8.6 +GWN O14 MO7 O36 89.15 11.02 +GWN O19 MO7 O25 159.74 8.6 +GWN O19 MO7 O16 89.15 11.02 +GWN O19 MO7 O11 89.15 11.02 +GWN O19 MO7 O36 89.15 11.02 +GWN O25 MO7 O16 89.15 11.02 +GWN O25 MO7 O11 89.15 11.02 +GWN O25 MO7 O36 89.15 11.02 +GWN O16 MO7 O11 89.15 11.02 +GWN O16 MO7 O36 159.74 8.6 +GWN O11 MO7 O36 89.15 11.02 +GWN O14 MO8 O29 89.14 11.05 +GWN O14 MO8 O16 89.14 11.05 +GWN O14 MO8 O17 89.14 11.05 +GWN O14 MO8 O22 89.14 11.05 +GWN O14 MO8 O20 159.69 8.64 +GWN O29 MO8 O16 89.14 11.05 +GWN O29 MO8 O17 89.14 11.05 +GWN O29 MO8 O22 159.69 8.64 +GWN O29 MO8 O20 89.14 11.05 +GWN O16 MO8 O17 159.69 8.64 +GWN O16 MO8 O22 89.14 11.05 +GWN O16 MO8 O20 89.14 11.05 +GWN O17 MO8 O22 89.14 11.05 +GWN O17 MO8 O20 89.14 11.05 +GWN O22 MO8 O20 89.14 11.05 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GWN acedrg 311 'dictionary generator' +GWN 'acedrg_database' 12 'data source' +GWN rdkit 2019.09.1 'Chemoinformatics tool' +GWN servalcat 0.4.93 'optimization tool' +GWN metalCoord 0.1.63 'metal coordination analysis' diff --git a/g/GWQ.cif b/g/GWQ.cif new file mode 100644 index 000000000..2eb9faf74 --- /dev/null +++ b/g/GWQ.cif @@ -0,0 +1,760 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +GWQ GWQ "Ruthenium (bis-(phenanthroline)) (11-cyano-dipyridophenazine)" NON-POLYMER 77 52 . + +data_comp_GWQ +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +GWQ RU1 RU1 RU RU 0.00 25.547 -15.720 10.913 +GWQ C51 C51 C CR16 0 26.967 -11.946 8.300 +GWQ C52 C52 C CR16 0 27.337 -11.937 9.606 +GWQ C10 C10 C CR66 0 21.151 -16.303 13.713 +GWQ C13 C13 C CR66 0 21.879 -15.339 12.888 +GWQ C14 C14 C CR16 0 21.422 -14.029 12.700 +GWQ C15 C15 C CR16 0 22.148 -13.172 11.916 +GWQ C02 C02 C CSP 0 16.276 -17.013 17.133 +GWQ C03 C03 C CR6 0 17.504 -17.389 16.476 +GWQ C04 C04 C CR16 0 18.007 -18.694 16.632 +GWQ C05 C05 C CR16 0 19.165 -19.074 16.021 +GWQ C06 C06 C CR16 0 18.180 -16.472 15.699 +GWQ C07 C07 C CR66 0 19.373 -16.827 15.058 +GWQ C08 C08 C CR66 0 19.883 -18.150 15.215 +GWQ C11 C11 C CR66 0 21.660 -17.627 13.873 +GWQ C16 C16 C CR16 0 23.329 -13.637 11.323 +GWQ C18 C18 C CR66 0 23.084 -15.717 12.248 +GWQ C19 C19 C CR66 0 23.605 -17.072 12.411 +GWQ C20 C20 C CR66 0 22.906 -18.010 13.209 +GWQ C23 C23 C CR16 0 25.237 -18.601 11.919 +GWQ C24 C24 C CR16 0 24.617 -19.595 12.688 +GWQ C25 C25 C CR16 0 23.447 -19.295 13.333 +GWQ C27 C27 C CR16 0 27.725 -17.324 9.419 +GWQ C28 C28 C CR16 0 28.998 -17.903 9.322 +GWQ C29 C29 C CR16 0 29.858 -17.768 10.364 +GWQ C30 C30 C CR66 0 28.165 -16.510 11.521 +GWQ C31 C31 C CR66 0 29.465 -17.060 11.509 +GWQ C32 C32 C CR16 0 30.317 -16.879 12.644 +GWQ C33 C33 C CR16 0 29.905 -16.195 13.722 +GWQ C34 C34 C CR66 0 28.597 -15.619 13.779 +GWQ C35 C35 C CR16 0 28.128 -14.897 14.887 +GWQ C36 C36 C CR16 0 26.874 -14.377 14.876 +GWQ C37 C37 C CR16 0 26.072 -14.577 13.745 +GWQ C38 C38 C CR66 0 27.721 -15.772 12.684 +GWQ C41 C41 C CR16 0 24.026 -17.161 8.635 +GWQ C42 C42 C CR16 0 23.589 -17.273 7.307 +GWQ C43 C43 C CR16 0 23.914 -16.291 6.428 +GWQ C44 C44 C CR66 0 24.674 -15.191 6.855 +GWQ C45 C45 C CR66 0 25.070 -15.160 8.209 +GWQ C46 C46 C CR16 0 25.052 -14.121 5.984 +GWQ C47 C47 C CR16 0 25.780 -13.085 6.431 +GWQ C48 C48 C CR66 0 26.205 -13.011 7.794 +GWQ C49 C49 C CR66 0 25.855 -14.043 8.690 +GWQ C53 C53 C CR16 0 26.945 -13.005 10.425 +GWQ N01 N01 N NSP 0 15.304 -16.715 17.654 +GWQ N09 N09 N NRD6 0 20.022 -15.912 14.299 +GWQ N12 N12 N NRD6 0 21.031 -18.535 14.614 +GWQ N17 N17 N NRD6 1 23.799 -14.866 11.477 +GWQ N22 N22 N NRD6 1 24.762 -17.372 11.778 +GWQ N26 N26 N NRD6 1 27.306 -16.645 10.476 +GWQ N39 N39 N NRD6 1 26.466 -15.252 12.675 +GWQ N40 N40 N NRD6 1 24.744 -16.144 9.088 +GWQ N50 N50 N NRD6 1 26.227 -14.033 9.996 +GWQ H1 H1 H H 0 27.219 -11.239 7.732 +GWQ H2 H2 H H 0 27.847 -11.229 9.957 +GWQ H3 H3 H H 0 20.625 -13.733 13.106 +GWQ H4 H4 H H 0 21.860 -12.287 11.775 +GWQ H5 H5 H H 0 17.542 -19.316 17.163 +GWQ H6 H6 H H 0 19.493 -19.951 16.133 +GWQ H7 H7 H H 0 17.842 -15.602 15.597 +GWQ H8 H8 H H 0 23.821 -13.041 10.787 +GWQ H9 H9 H H 0 26.041 -18.817 11.480 +GWQ H10 H10 H H 0 24.999 -20.452 12.756 +GWQ H11 H11 H H 0 23.016 -19.952 13.853 +GWQ H12 H12 H H 0 27.135 -17.421 8.692 +GWQ H13 H13 H H 0 29.250 -18.376 8.548 +GWQ H14 H14 H H 0 30.717 -18.149 10.320 +GWQ H15 H15 H H 0 31.184 -17.248 12.630 +GWQ H16 H16 H H 0 30.485 -16.089 14.456 +GWQ H17 H17 H H 0 28.684 -14.775 15.636 +GWQ H18 H18 H H 0 26.549 -13.890 15.613 +GWQ H19 H19 H H 0 25.203 -14.214 13.744 +GWQ H20 H20 H H 0 23.797 -17.845 9.239 +GWQ H21 H21 H H 0 23.080 -18.015 7.033 +GWQ H22 H22 H H 0 23.632 -16.346 5.532 +GWQ H23 H23 H H 0 24.785 -14.147 5.082 +GWQ H24 H24 H H 0 26.017 -12.393 5.837 +GWQ H25 H25 H H 0 27.205 -12.993 11.329 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GWQ C51 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +GWQ C52 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +GWQ C10 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +GWQ C13 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +GWQ C14 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +GWQ C15 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +GWQ C02 C(C[6a]C[6a]2)(N) +GWQ C03 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CN){1|C<3>,1|H<1>,1|N<2>} +GWQ C04 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<2>} +GWQ C05 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|C<2>,1|N<2>,2|C<3>} +GWQ C06 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(H){1|H<1>,1|N<2>,2|C<3>} +GWQ C07 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|C<2>,1|H<1>,3|C<3>} +GWQ C08 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +GWQ C11 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +GWQ C16 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +GWQ C18 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +GWQ C19 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +GWQ C20 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +GWQ C23 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +GWQ C24 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +GWQ C25 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +GWQ C27 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +GWQ C28 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +GWQ C29 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +GWQ C30 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +GWQ C31 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +GWQ C32 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +GWQ C33 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +GWQ C34 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +GWQ C35 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +GWQ C36 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +GWQ C37 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +GWQ C38 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +GWQ C41 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +GWQ C42 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +GWQ C43 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +GWQ C44 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +GWQ C45 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +GWQ C46 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +GWQ C47 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +GWQ C48 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +GWQ C49 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +GWQ C53 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +GWQ N01 N(CC[6a]) +GWQ N09 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +GWQ N12 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +GWQ N17 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +GWQ N22 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +GWQ N26 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +GWQ N39 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +GWQ N40 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +GWQ N50 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +GWQ H1 H(C[6a]C[6a,6a]C[6a]) +GWQ H2 H(C[6a]C[6a]2) +GWQ H3 H(C[6a]C[6a,6a]C[6a]) +GWQ H4 H(C[6a]C[6a]2) +GWQ H5 H(C[6a]C[6a]2) +GWQ H6 H(C[6a]C[6a,6a]C[6a]) +GWQ H7 H(C[6a]C[6a,6a]C[6a]) +GWQ H8 H(C[6a]C[6a]N[6a]) +GWQ H9 H(C[6a]C[6a]N[6a]) +GWQ H10 H(C[6a]C[6a]2) +GWQ H11 H(C[6a]C[6a,6a]C[6a]) +GWQ H12 H(C[6a]C[6a]N[6a]) +GWQ H13 H(C[6a]C[6a]2) +GWQ H14 H(C[6a]C[6a,6a]C[6a]) +GWQ H15 H(C[6a]C[6a,6a]C[6a]) +GWQ H16 H(C[6a]C[6a,6a]C[6a]) +GWQ H17 H(C[6a]C[6a,6a]C[6a]) +GWQ H18 H(C[6a]C[6a]2) +GWQ H19 H(C[6a]C[6a]N[6a]) +GWQ H20 H(C[6a]C[6a]N[6a]) +GWQ H21 H(C[6a]C[6a]2) +GWQ H22 H(C[6a]C[6a,6a]C[6a]) +GWQ H23 H(C[6a]C[6a,6a]C[6a]) +GWQ H24 H(C[6a]C[6a,6a]C[6a]) +GWQ H25 H(C[6a]C[6a]N[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +GWQ N40 RU1 SINGLE n 2.07 0.06 2.07 0.06 +GWQ N50 RU1 SINGLE n 2.07 0.06 2.07 0.06 +GWQ N26 RU1 SINGLE n 2.07 0.06 2.07 0.06 +GWQ RU1 N17 SINGLE n 2.07 0.06 2.07 0.06 +GWQ RU1 N22 SINGLE n 2.07 0.06 2.07 0.06 +GWQ RU1 N39 SINGLE n 2.07 0.06 2.07 0.06 +GWQ C46 C47 DOUBLE y 1.341 0.0158 1.341 0.0158 +GWQ C44 C46 SINGLE y 1.430 0.0157 1.430 0.0157 +GWQ C47 C48 SINGLE y 1.430 0.0157 1.430 0.0157 +GWQ C43 C44 SINGLE y 1.402 0.0145 1.402 0.0145 +GWQ C42 C43 DOUBLE y 1.357 0.0130 1.357 0.0130 +GWQ C44 C45 DOUBLE y 1.411 0.0106 1.411 0.0106 +GWQ C41 C42 SINGLE y 1.402 0.0103 1.402 0.0103 +GWQ C51 C48 DOUBLE y 1.402 0.0145 1.402 0.0145 +GWQ C48 C49 SINGLE y 1.411 0.0106 1.411 0.0106 +GWQ C45 C49 SINGLE y 1.445 0.0118 1.445 0.0118 +GWQ C45 N40 SINGLE y 1.358 0.0123 1.358 0.0123 +GWQ C51 C52 SINGLE y 1.357 0.0130 1.357 0.0130 +GWQ C41 N40 DOUBLE y 1.325 0.0104 1.325 0.0104 +GWQ C49 N50 DOUBLE y 1.358 0.0123 1.358 0.0123 +GWQ C27 C28 DOUBLE y 1.402 0.0103 1.402 0.0103 +GWQ C28 C29 SINGLE y 1.357 0.0130 1.357 0.0130 +GWQ C27 N26 SINGLE y 1.325 0.0104 1.325 0.0104 +GWQ C52 C53 DOUBLE y 1.402 0.0103 1.402 0.0103 +GWQ C53 N50 SINGLE y 1.325 0.0104 1.325 0.0104 +GWQ C29 C31 DOUBLE y 1.402 0.0145 1.402 0.0145 +GWQ C30 N26 DOUBLE y 1.358 0.0123 1.358 0.0123 +GWQ C16 N17 DOUBLE y 1.325 0.0104 1.325 0.0104 +GWQ C15 C16 SINGLE y 1.402 0.0103 1.402 0.0103 +GWQ C18 N17 SINGLE y 1.352 0.0100 1.352 0.0100 +GWQ C30 C31 SINGLE y 1.411 0.0106 1.411 0.0106 +GWQ C31 C32 SINGLE y 1.430 0.0157 1.430 0.0157 +GWQ C30 C38 SINGLE y 1.445 0.0118 1.445 0.0118 +GWQ C23 N22 SINGLE y 1.325 0.0104 1.325 0.0104 +GWQ C19 N22 DOUBLE y 1.352 0.0100 1.352 0.0100 +GWQ C14 C15 DOUBLE y 1.369 0.0100 1.369 0.0100 +GWQ C23 C24 DOUBLE y 1.402 0.0103 1.402 0.0103 +GWQ C18 C19 SINGLE y 1.452 0.0200 1.452 0.0200 +GWQ C13 C18 DOUBLE y 1.416 0.0200 1.416 0.0200 +GWQ C19 C20 SINGLE y 1.416 0.0200 1.416 0.0200 +GWQ C38 N39 DOUBLE y 1.358 0.0123 1.358 0.0123 +GWQ C37 N39 SINGLE y 1.325 0.0104 1.325 0.0104 +GWQ C34 C38 SINGLE y 1.411 0.0106 1.411 0.0106 +GWQ C32 C33 DOUBLE y 1.341 0.0158 1.341 0.0158 +GWQ C24 C25 SINGLE y 1.369 0.0100 1.369 0.0100 +GWQ C13 C14 SINGLE y 1.398 0.0100 1.398 0.0100 +GWQ C10 C13 SINGLE y 1.460 0.0100 1.460 0.0100 +GWQ C20 C25 DOUBLE y 1.398 0.0100 1.398 0.0100 +GWQ C11 C20 SINGLE y 1.460 0.0100 1.460 0.0100 +GWQ C10 C11 DOUBLE y 1.425 0.0100 1.425 0.0100 +GWQ C10 N09 SINGLE y 1.329 0.0100 1.329 0.0100 +GWQ C36 C37 DOUBLE y 1.402 0.0103 1.402 0.0103 +GWQ C33 C34 SINGLE y 1.430 0.0157 1.430 0.0157 +GWQ C34 C35 DOUBLE y 1.402 0.0145 1.402 0.0145 +GWQ C11 N12 SINGLE y 1.329 0.0100 1.329 0.0100 +GWQ C07 N09 DOUBLE y 1.355 0.0100 1.355 0.0100 +GWQ C08 N12 DOUBLE y 1.353 0.0100 1.353 0.0100 +GWQ C35 C36 SINGLE y 1.357 0.0130 1.357 0.0130 +GWQ C07 C08 SINGLE y 1.430 0.0103 1.430 0.0103 +GWQ C06 C07 SINGLE y 1.400 0.0100 1.400 0.0100 +GWQ C05 C08 SINGLE y 1.422 0.0100 1.422 0.0100 +GWQ C03 C06 DOUBLE y 1.378 0.0112 1.378 0.0112 +GWQ C04 C05 DOUBLE y 1.363 0.0100 1.363 0.0100 +GWQ C03 C04 SINGLE y 1.405 0.0142 1.405 0.0142 +GWQ C02 C03 SINGLE n 1.442 0.0100 1.442 0.0100 +GWQ C02 N01 TRIPLE n 1.143 0.0104 1.143 0.0104 +GWQ C51 H1 SINGLE n 1.085 0.0150 0.941 0.0175 +GWQ C52 H2 SINGLE n 1.085 0.0150 0.941 0.0183 +GWQ C14 H3 SINGLE n 1.085 0.0150 0.943 0.0165 +GWQ C15 H4 SINGLE n 1.085 0.0150 0.941 0.0183 +GWQ C04 H5 SINGLE n 1.085 0.0150 0.941 0.0196 +GWQ C05 H6 SINGLE n 1.085 0.0150 0.943 0.0200 +GWQ C06 H7 SINGLE n 1.085 0.0150 0.939 0.0105 +GWQ C16 H8 SINGLE n 1.085 0.0150 0.942 0.0200 +GWQ C23 H9 SINGLE n 1.085 0.0150 0.942 0.0200 +GWQ C24 H10 SINGLE n 1.085 0.0150 0.941 0.0183 +GWQ C25 H11 SINGLE n 1.085 0.0150 0.943 0.0165 +GWQ C27 H12 SINGLE n 1.085 0.0150 0.942 0.0200 +GWQ C28 H13 SINGLE n 1.085 0.0150 0.941 0.0183 +GWQ C29 H14 SINGLE n 1.085 0.0150 0.941 0.0175 +GWQ C32 H15 SINGLE n 1.085 0.0150 0.942 0.0181 +GWQ C33 H16 SINGLE n 1.085 0.0150 0.942 0.0181 +GWQ C35 H17 SINGLE n 1.085 0.0150 0.941 0.0175 +GWQ C36 H18 SINGLE n 1.085 0.0150 0.941 0.0183 +GWQ C37 H19 SINGLE n 1.085 0.0150 0.942 0.0200 +GWQ C41 H20 SINGLE n 1.085 0.0150 0.942 0.0200 +GWQ C42 H21 SINGLE n 1.085 0.0150 0.941 0.0183 +GWQ C43 H22 SINGLE n 1.085 0.0150 0.941 0.0175 +GWQ C46 H23 SINGLE n 1.085 0.0150 0.942 0.0181 +GWQ C47 H24 SINGLE n 1.085 0.0150 0.942 0.0181 +GWQ C53 H25 SINGLE n 1.085 0.0150 0.942 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +GWQ RU1 N40 C45 121.2295 5.0 +GWQ RU1 N40 C41 121.2295 5.0 +GWQ RU1 N50 C49 121.2295 5.0 +GWQ RU1 N50 C53 121.2295 5.0 +GWQ RU1 N26 C27 121.2295 5.0 +GWQ RU1 N26 C30 121.2295 5.0 +GWQ RU1 N17 C16 121.4075 5.0 +GWQ RU1 N17 C18 121.4075 5.0 +GWQ RU1 N22 C23 121.4075 5.0 +GWQ RU1 N22 C19 121.4075 5.0 +GWQ RU1 N39 C38 121.2295 5.0 +GWQ RU1 N39 C37 121.2295 5.0 +GWQ C48 C51 C52 119.906 1.50 +GWQ C48 C51 H1 119.879 1.50 +GWQ C52 C51 H1 120.215 1.50 +GWQ C51 C52 C53 118.847 1.50 +GWQ C51 C52 H2 120.684 1.50 +GWQ C53 C52 H2 120.469 1.50 +GWQ C13 C10 C11 119.623 1.50 +GWQ C13 C10 N09 118.567 1.50 +GWQ C11 C10 N09 121.811 1.50 +GWQ C18 C13 C14 118.239 1.50 +GWQ C18 C13 C10 120.424 1.50 +GWQ C14 C13 C10 121.337 1.50 +GWQ C15 C14 C13 119.240 1.50 +GWQ C15 C14 H3 120.391 1.50 +GWQ C13 C14 H3 120.369 1.50 +GWQ C16 C15 C14 118.678 1.50 +GWQ C16 C15 H4 120.472 1.50 +GWQ C14 C15 H4 120.850 1.50 +GWQ C03 C02 N01 180.000 3.00 +GWQ C06 C03 C04 119.761 1.50 +GWQ C06 C03 C02 120.411 2.79 +GWQ C04 C03 C02 119.828 1.50 +GWQ C05 C04 C03 120.685 1.50 +GWQ C05 C04 H5 119.329 1.50 +GWQ C03 C04 H5 119.985 1.50 +GWQ C08 C05 C04 120.469 1.50 +GWQ C08 C05 H6 119.597 1.53 +GWQ C04 C05 H6 119.934 1.50 +GWQ C07 C06 C03 120.323 1.50 +GWQ C07 C06 H7 119.539 1.63 +GWQ C03 C06 H7 120.138 1.50 +GWQ N09 C07 C08 121.394 1.50 +GWQ N09 C07 C06 119.199 1.50 +GWQ C08 C07 C06 119.408 1.50 +GWQ N12 C08 C07 121.394 1.50 +GWQ N12 C08 C05 119.252 1.50 +GWQ C07 C08 C05 119.354 1.50 +GWQ C20 C11 C10 119.623 1.50 +GWQ C20 C11 N12 118.567 1.50 +GWQ C10 C11 N12 121.811 1.50 +GWQ N17 C16 C15 124.071 1.50 +GWQ N17 C16 H8 117.760 1.50 +GWQ C15 C16 H8 118.169 1.50 +GWQ N17 C18 C19 117.460 1.50 +GWQ N17 C18 C13 122.586 1.50 +GWQ C19 C18 C13 119.954 1.50 +GWQ N22 C19 C18 117.460 1.50 +GWQ N22 C19 C20 122.586 1.50 +GWQ C18 C19 C20 119.954 1.50 +GWQ C19 C20 C25 118.239 1.50 +GWQ C19 C20 C11 120.424 1.50 +GWQ C25 C20 C11 121.337 1.50 +GWQ N22 C23 C24 124.071 1.50 +GWQ N22 C23 H9 117.760 1.50 +GWQ C24 C23 H9 118.169 1.50 +GWQ C23 C24 C25 118.678 1.50 +GWQ C23 C24 H10 120.472 1.50 +GWQ C25 C24 H10 120.850 1.50 +GWQ C24 C25 C20 119.240 1.50 +GWQ C24 C25 H11 120.391 1.50 +GWQ C20 C25 H11 120.369 1.50 +GWQ C28 C27 N26 124.025 1.50 +GWQ C28 C27 H12 118.192 1.50 +GWQ N26 C27 H12 117.783 1.50 +GWQ C27 C28 C29 118.847 1.50 +GWQ C27 C28 H13 120.469 1.50 +GWQ C29 C28 H13 120.684 1.50 +GWQ C28 C29 C31 119.906 1.50 +GWQ C28 C29 H14 120.215 1.50 +GWQ C31 C29 H14 119.879 1.50 +GWQ N26 C30 C31 122.294 1.50 +GWQ N26 C30 C38 118.538 1.50 +GWQ C31 C30 C38 119.168 1.50 +GWQ C29 C31 C30 117.382 1.50 +GWQ C29 C31 C32 122.953 1.50 +GWQ C30 C31 C32 119.665 1.50 +GWQ C31 C32 C33 121.167 1.50 +GWQ C31 C32 H15 119.198 1.50 +GWQ C33 C32 H15 119.635 1.50 +GWQ C32 C33 C34 121.167 1.50 +GWQ C32 C33 H16 119.635 1.50 +GWQ C34 C33 H16 119.198 1.50 +GWQ C38 C34 C33 119.660 1.50 +GWQ C38 C34 C35 117.387 1.50 +GWQ C33 C34 C35 122.953 1.50 +GWQ C34 C35 C36 119.906 1.50 +GWQ C34 C35 H17 119.879 1.50 +GWQ C36 C35 H17 120.215 1.50 +GWQ C37 C36 C35 118.847 1.50 +GWQ C37 C36 H18 120.469 1.50 +GWQ C35 C36 H18 120.684 1.50 +GWQ N39 C37 C36 124.025 1.50 +GWQ N39 C37 H19 117.783 1.50 +GWQ C36 C37 H19 118.192 1.50 +GWQ C30 C38 N39 118.538 1.50 +GWQ C30 C38 C34 119.168 1.50 +GWQ N39 C38 C34 122.294 1.50 +GWQ C42 C41 N40 124.025 1.50 +GWQ C42 C41 H20 118.192 1.50 +GWQ N40 C41 H20 117.783 1.50 +GWQ C43 C42 C41 118.847 1.50 +GWQ C43 C42 H21 120.684 1.50 +GWQ C41 C42 H21 120.469 1.50 +GWQ C44 C43 C42 119.906 1.50 +GWQ C44 C43 H22 119.879 1.50 +GWQ C42 C43 H22 120.215 1.50 +GWQ C46 C44 C43 122.948 1.50 +GWQ C46 C44 C45 119.665 1.50 +GWQ C43 C44 C45 117.387 1.50 +GWQ C44 C45 C49 119.168 1.50 +GWQ C44 C45 N40 122.294 1.50 +GWQ C49 C45 N40 118.538 1.50 +GWQ C47 C46 C44 121.167 1.50 +GWQ C47 C46 H23 119.635 1.50 +GWQ C44 C46 H23 119.198 1.50 +GWQ C46 C47 C48 121.167 1.50 +GWQ C46 C47 H24 119.635 1.50 +GWQ C48 C47 H24 119.198 1.50 +GWQ C47 C48 C51 122.948 1.50 +GWQ C47 C48 C49 119.665 1.50 +GWQ C51 C48 C49 117.387 1.50 +GWQ C48 C49 C45 119.168 1.50 +GWQ C48 C49 N50 122.294 1.50 +GWQ C45 C49 N50 118.538 1.50 +GWQ C52 C53 N50 124.025 1.50 +GWQ C52 C53 H25 118.192 1.50 +GWQ N50 C53 H25 117.783 1.50 +GWQ C10 N09 C07 116.796 1.50 +GWQ C11 N12 C08 116.796 1.50 +GWQ C16 N17 C18 117.185 1.50 +GWQ C23 N22 C19 117.185 1.50 +GWQ C27 N26 C30 117.541 1.50 +GWQ C38 N39 C37 117.541 1.50 +GWQ C45 N40 C41 117.541 1.50 +GWQ C49 N50 C53 117.541 1.50 +GWQ N22 RU1 N17 90.0 2.69 +GWQ N22 RU1 N26 90.0 2.69 +GWQ N22 RU1 N39 90.0 2.69 +GWQ N22 RU1 N40 90.0 2.69 +GWQ N22 RU1 N50 180.0 3.12 +GWQ N17 RU1 N26 180.0 3.12 +GWQ N17 RU1 N39 90.0 2.69 +GWQ N17 RU1 N40 90.0 2.69 +GWQ N17 RU1 N50 90.0 2.69 +GWQ N26 RU1 N39 90.0 2.69 +GWQ N26 RU1 N40 90.0 2.69 +GWQ N26 RU1 N50 90.0 2.69 +GWQ N39 RU1 N40 180.0 3.12 +GWQ N39 RU1 N50 90.0 2.69 +GWQ N40 RU1 N50 90.0 2.69 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +GWQ const_0 C48 C51 C52 C53 0.000 0.0 1 +GWQ const_1 C47 C48 C51 C52 180.000 0.0 1 +GWQ const_2 C03 C06 C07 N09 180.000 0.0 1 +GWQ const_3 N09 C07 C08 N12 0.000 0.0 1 +GWQ const_4 C08 C07 N09 C10 0.000 0.0 1 +GWQ const_5 C07 C08 N12 C11 0.000 0.0 1 +GWQ const_6 C10 C11 C20 C19 0.000 0.0 1 +GWQ const_7 C20 C11 N12 C08 180.000 0.0 1 +GWQ const_8 C15 C16 N17 C18 0.000 0.0 1 +GWQ const_9 N17 C18 C19 N22 0.000 0.0 1 +GWQ const_10 C19 C18 N17 C16 180.000 0.0 1 +GWQ const_11 N22 C19 C20 C25 0.000 0.0 1 +GWQ const_12 C18 C19 N22 C23 180.000 0.0 1 +GWQ const_13 C19 C20 C25 C24 0.000 0.0 1 +GWQ const_14 N22 C23 C24 C25 0.000 0.0 1 +GWQ const_15 C24 C23 N22 C19 0.000 0.0 1 +GWQ const_16 C23 C24 C25 C20 0.000 0.0 1 +GWQ const_17 C51 C52 C53 N50 0.000 0.0 1 +GWQ const_18 N26 C27 C28 C29 0.000 0.0 1 +GWQ const_19 C28 C27 N26 C30 0.000 0.0 1 +GWQ const_20 C27 C28 C29 C31 0.000 0.0 1 +GWQ const_21 C28 C29 C31 C30 0.000 0.0 1 +GWQ const_22 N26 C30 C31 C29 0.000 0.0 1 +GWQ const_23 N26 C30 C38 N39 0.000 0.0 1 +GWQ const_24 C31 C30 N26 C27 0.000 0.0 1 +GWQ const_25 C29 C31 C32 C33 180.000 0.0 1 +GWQ const_26 C31 C32 C33 C34 0.000 0.0 1 +GWQ const_27 C32 C33 C34 C38 0.000 0.0 1 +GWQ const_28 C38 C34 C35 C36 0.000 0.0 1 +GWQ const_29 C33 C34 C38 C30 0.000 0.0 1 +GWQ const_30 C34 C35 C36 C37 0.000 0.0 1 +GWQ const_31 C13 C10 C11 C20 0.000 0.0 1 +GWQ const_32 C11 C10 C13 C18 0.000 0.0 1 +GWQ const_33 C13 C10 N09 C07 180.000 0.0 1 +GWQ const_34 C35 C36 C37 N39 0.000 0.0 1 +GWQ const_35 C36 C37 N39 C38 0.000 0.0 1 +GWQ const_36 C30 C38 N39 C37 180.000 0.0 1 +GWQ const_37 N40 C41 C42 C43 0.000 0.0 1 +GWQ const_38 C42 C41 N40 C45 0.000 0.0 1 +GWQ const_39 C41 C42 C43 C44 0.000 0.0 1 +GWQ const_40 C42 C43 C44 C46 180.000 0.0 1 +GWQ const_41 C46 C44 C45 C49 0.000 0.0 1 +GWQ const_42 C43 C44 C46 C47 180.000 0.0 1 +GWQ const_43 C44 C45 C49 C48 0.000 0.0 1 +GWQ const_44 C44 C45 N40 C41 0.000 0.0 1 +GWQ const_45 C44 C46 C47 C48 0.000 0.0 1 +GWQ const_46 C46 C47 C48 C51 180.000 0.0 1 +GWQ const_47 C14 C13 C18 N17 0.000 0.0 1 +GWQ const_48 C18 C13 C14 C15 0.000 0.0 1 +GWQ const_49 C47 C48 C49 C45 0.000 0.0 1 +GWQ const_50 C48 C49 N50 C53 0.000 0.0 1 +GWQ const_51 C52 C53 N50 C49 0.000 0.0 1 +GWQ const_52 C13 C14 C15 C16 0.000 0.0 1 +GWQ const_53 C14 C15 C16 N17 0.000 0.0 1 +GWQ const_54 C02 C03 C06 C07 180.000 0.0 1 +GWQ const_55 C02 C03 C04 C05 180.000 0.0 1 +GWQ const_56 C03 C04 C05 C08 0.000 0.0 1 +GWQ const_57 C04 C05 C08 N12 180.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +GWQ plan-12 RU1 0.060 +GWQ plan-12 N40 0.060 +GWQ plan-12 C45 0.060 +GWQ plan-12 C41 0.060 +GWQ plan-13 RU1 0.060 +GWQ plan-13 N50 0.060 +GWQ plan-13 C49 0.060 +GWQ plan-13 C53 0.060 +GWQ plan-14 RU1 0.060 +GWQ plan-14 N26 0.060 +GWQ plan-14 C27 0.060 +GWQ plan-14 C30 0.060 +GWQ plan-15 RU1 0.060 +GWQ plan-15 N17 0.060 +GWQ plan-15 C16 0.060 +GWQ plan-15 C18 0.060 +GWQ plan-16 RU1 0.060 +GWQ plan-16 N22 0.060 +GWQ plan-16 C23 0.060 +GWQ plan-16 C19 0.060 +GWQ plan-17 RU1 0.060 +GWQ plan-17 N39 0.060 +GWQ plan-17 C38 0.060 +GWQ plan-17 C37 0.060 +GWQ plan-1 C45 0.020 +GWQ plan-1 C47 0.020 +GWQ plan-1 C48 0.020 +GWQ plan-1 C49 0.020 +GWQ plan-1 C51 0.020 +GWQ plan-1 C52 0.020 +GWQ plan-1 C53 0.020 +GWQ plan-1 H1 0.020 +GWQ plan-1 H2 0.020 +GWQ plan-1 H25 0.020 +GWQ plan-1 N50 0.020 +GWQ plan-2 C02 0.020 +GWQ plan-2 C03 0.020 +GWQ plan-2 C04 0.020 +GWQ plan-2 C05 0.020 +GWQ plan-2 C06 0.020 +GWQ plan-2 C07 0.020 +GWQ plan-2 C08 0.020 +GWQ plan-2 H5 0.020 +GWQ plan-2 H6 0.020 +GWQ plan-2 H7 0.020 +GWQ plan-2 N09 0.020 +GWQ plan-2 N12 0.020 +GWQ plan-3 C05 0.020 +GWQ plan-3 C06 0.020 +GWQ plan-3 C07 0.020 +GWQ plan-3 C08 0.020 +GWQ plan-3 C10 0.020 +GWQ plan-3 C11 0.020 +GWQ plan-3 C13 0.020 +GWQ plan-3 C20 0.020 +GWQ plan-3 N09 0.020 +GWQ plan-3 N12 0.020 +GWQ plan-4 C10 0.020 +GWQ plan-4 C11 0.020 +GWQ plan-4 C13 0.020 +GWQ plan-4 C14 0.020 +GWQ plan-4 C18 0.020 +GWQ plan-4 C19 0.020 +GWQ plan-4 C20 0.020 +GWQ plan-4 C25 0.020 +GWQ plan-4 N09 0.020 +GWQ plan-4 N12 0.020 +GWQ plan-4 N17 0.020 +GWQ plan-4 N22 0.020 +GWQ plan-5 C10 0.020 +GWQ plan-5 C13 0.020 +GWQ plan-5 C14 0.020 +GWQ plan-5 C15 0.020 +GWQ plan-5 C16 0.020 +GWQ plan-5 C18 0.020 +GWQ plan-5 C19 0.020 +GWQ plan-5 H3 0.020 +GWQ plan-5 H4 0.020 +GWQ plan-5 H8 0.020 +GWQ plan-5 N17 0.020 +GWQ plan-6 C11 0.020 +GWQ plan-6 C18 0.020 +GWQ plan-6 C19 0.020 +GWQ plan-6 C20 0.020 +GWQ plan-6 C23 0.020 +GWQ plan-6 C24 0.020 +GWQ plan-6 C25 0.020 +GWQ plan-6 H10 0.020 +GWQ plan-6 H11 0.020 +GWQ plan-6 H9 0.020 +GWQ plan-6 N22 0.020 +GWQ plan-7 C27 0.020 +GWQ plan-7 C28 0.020 +GWQ plan-7 C29 0.020 +GWQ plan-7 C30 0.020 +GWQ plan-7 C31 0.020 +GWQ plan-7 C32 0.020 +GWQ plan-7 C38 0.020 +GWQ plan-7 H12 0.020 +GWQ plan-7 H13 0.020 +GWQ plan-7 H14 0.020 +GWQ plan-7 N26 0.020 +GWQ plan-8 C29 0.020 +GWQ plan-8 C30 0.020 +GWQ plan-8 C31 0.020 +GWQ plan-8 C32 0.020 +GWQ plan-8 C33 0.020 +GWQ plan-8 C34 0.020 +GWQ plan-8 C35 0.020 +GWQ plan-8 C38 0.020 +GWQ plan-8 H15 0.020 +GWQ plan-8 H16 0.020 +GWQ plan-8 N26 0.020 +GWQ plan-8 N39 0.020 +GWQ plan-9 C30 0.020 +GWQ plan-9 C33 0.020 +GWQ plan-9 C34 0.020 +GWQ plan-9 C35 0.020 +GWQ plan-9 C36 0.020 +GWQ plan-9 C37 0.020 +GWQ plan-9 C38 0.020 +GWQ plan-9 H17 0.020 +GWQ plan-9 H18 0.020 +GWQ plan-9 H19 0.020 +GWQ plan-9 N39 0.020 +GWQ plan-10 C41 0.020 +GWQ plan-10 C42 0.020 +GWQ plan-10 C43 0.020 +GWQ plan-10 C44 0.020 +GWQ plan-10 C45 0.020 +GWQ plan-10 C46 0.020 +GWQ plan-10 C49 0.020 +GWQ plan-10 H20 0.020 +GWQ plan-10 H21 0.020 +GWQ plan-10 H22 0.020 +GWQ plan-10 N40 0.020 +GWQ plan-11 C43 0.020 +GWQ plan-11 C44 0.020 +GWQ plan-11 C45 0.020 +GWQ plan-11 C46 0.020 +GWQ plan-11 C47 0.020 +GWQ plan-11 C48 0.020 +GWQ plan-11 C49 0.020 +GWQ plan-11 C51 0.020 +GWQ plan-11 H23 0.020 +GWQ plan-11 H24 0.020 +GWQ plan-11 N40 0.020 +GWQ plan-11 N50 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +GWQ ring-1 C51 YES +GWQ ring-1 C52 YES +GWQ ring-1 C48 YES +GWQ ring-1 C49 YES +GWQ ring-1 C53 YES +GWQ ring-1 N50 YES +GWQ ring-2 C03 YES +GWQ ring-2 C04 YES +GWQ ring-2 C05 YES +GWQ ring-2 C06 YES +GWQ ring-2 C07 YES +GWQ ring-2 C08 YES +GWQ ring-3 C10 YES +GWQ ring-3 C07 YES +GWQ ring-3 C08 YES +GWQ ring-3 C11 YES +GWQ ring-3 N09 YES +GWQ ring-3 N12 YES +GWQ ring-4 C10 YES +GWQ ring-4 C13 YES +GWQ ring-4 C11 YES +GWQ ring-4 C18 YES +GWQ ring-4 C19 YES +GWQ ring-4 C20 YES +GWQ ring-5 C13 YES +GWQ ring-5 C14 YES +GWQ ring-5 C15 YES +GWQ ring-5 C16 YES +GWQ ring-5 C18 YES +GWQ ring-5 N17 YES +GWQ ring-6 C19 YES +GWQ ring-6 C20 YES +GWQ ring-6 C23 YES +GWQ ring-6 C24 YES +GWQ ring-6 C25 YES +GWQ ring-6 N22 YES +GWQ ring-7 C27 YES +GWQ ring-7 C28 YES +GWQ ring-7 C29 YES +GWQ ring-7 C30 YES +GWQ ring-7 C31 YES +GWQ ring-7 N26 YES +GWQ ring-8 C30 YES +GWQ ring-8 C31 YES +GWQ ring-8 C32 YES +GWQ ring-8 C33 YES +GWQ ring-8 C34 YES +GWQ ring-8 C38 YES +GWQ ring-9 C34 YES +GWQ ring-9 C35 YES +GWQ ring-9 C36 YES +GWQ ring-9 C37 YES +GWQ ring-9 C38 YES +GWQ ring-9 N39 YES +GWQ ring-10 C41 YES +GWQ ring-10 C42 YES +GWQ ring-10 C43 YES +GWQ ring-10 C44 YES +GWQ ring-10 C45 YES +GWQ ring-10 N40 YES +GWQ ring-11 C44 YES +GWQ ring-11 C45 YES +GWQ ring-11 C46 YES +GWQ ring-11 C47 YES +GWQ ring-11 C48 YES +GWQ ring-11 C49 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GWQ acedrg 311 'dictionary generator' +GWQ 'acedrg_database' 12 'data source' +GWQ rdkit 2019.09.1 'Chemoinformatics tool' +GWQ servalcat 0.4.93 'optimization tool' +GWQ metalCoord 0.1.63 'metal coordination analysis' diff --git a/g/GWW.cif b/g/GWW.cif new file mode 100644 index 000000000..03cc59d71 --- /dev/null +++ b/g/GWW.cif @@ -0,0 +1,103 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +GWW GWW pentakis(oxidanyl)molybdenum NON-POLYMER 10 5 . + +data_comp_GWW +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +GWW MO1 MO1 MO MO 5.00 55.372 32.266 19.784 +GWW O1 O1 O O -1 57.196 32.395 19.686 +GWW O3 O3 O O -1 55.028 31.289 18.486 +GWW O4 O4 O O -1 53.706 32.579 20.473 +GWW O5 O5 O O -1 55.291 33.933 19.033 +GWW O6 O6 O O -1 55.610 31.043 21.124 +GWW H1 H1 H H 0 57.423 32.696 18.907 +GWW H2 H2 H H 0 54.270 30.891 18.617 +GWW H3 H3 H H 0 53.129 32.619 19.829 +GWW H4 H4 H H 0 54.600 33.982 18.512 +GWW H5 H5 H H 0 54.910 30.537 21.181 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GWW O1 O(H) +GWW O3 O(H) +GWW O4 O(H) +GWW O5 O(H) +GWW O6 O(H) +GWW H1 H(O) +GWW H2 H(O) +GWW H3 H(O) +GWW H4 H(O) +GWW H5 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +GWW O3 MO1 SINGLE n 1.66 0.03 1.66 0.03 +GWW O5 MO1 SINGLE n 1.83 0.04 1.83 0.04 +GWW MO1 O4 SINGLE n 1.83 0.04 1.83 0.04 +GWW MO1 O1 SINGLE n 1.83 0.04 1.83 0.04 +GWW MO1 O6 SINGLE n 1.83 0.04 1.83 0.04 +GWW O1 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +GWW O3 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +GWW O4 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +GWW O5 H4 SINGLE n 0.972 0.0180 0.866 0.0200 +GWW O6 H5 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +GWW MO1 O3 H2 109.47 5.0 +GWW MO1 O5 H4 109.47 5.0 +GWW MO1 O4 H3 109.47 5.0 +GWW MO1 O1 H1 109.47 5.0 +GWW MO1 O6 H5 109.47 5.0 +GWW O3 MO1 O1 101.55 2.5 +GWW O3 MO1 O4 101.55 2.5 +GWW O3 MO1 O5 101.55 2.5 +GWW O3 MO1 O6 101.55 2.5 +GWW O1 MO1 O4 155.58 3.28 +GWW O1 MO1 O5 87.62 5.08 +GWW O1 MO1 O6 87.62 5.08 +GWW O4 MO1 O5 87.62 5.08 +GWW O4 MO1 O6 87.62 5.08 +GWW O5 MO1 O6 155.58 3.28 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GWW acedrg 311 'dictionary generator' +GWW 'acedrg_database' 12 'data source' +GWW rdkit 2019.09.1 'Chemoinformatics tool' +GWW servalcat 0.4.93 'optimization tool' +GWW metalCoord 0.1.63 'metal coordination analysis' diff --git a/g/GX2.cif b/g/GX2.cif new file mode 100644 index 000000000..b3712748d --- /dev/null +++ b/g/GX2.cif @@ -0,0 +1,517 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +GX2 GX2 "Mo14O47 cluster" NON-POLYMER 64 47 . + +data_comp_GX2 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +GX2 MO5 MO5 MO MO 7.00 58.487 33.780 10.562 +GX2 MO8 MO8 MO MO 10.00 56.045 33.242 12.546 +GX2 MO2 MO2 MO MO 10.00 60.177 31.961 12.564 +GX2 MOE MOE MO MO 10.00 59.240 36.190 12.567 +GX2 MO7 MO7 MO MO 10.00 58.096 30.770 12.926 +GX2 MO1 MO1 MO MO 10.00 61.316 34.998 12.904 +GX2 MOD MOD MO MO 10.00 56.056 35.639 12.882 +GX2 MO4 MO4 MO MO 10.00 60.907 31.756 15.576 +GX2 MOA MOA MO MO 10.00 55.469 32.744 15.579 +GX2 MOG MOG MO MO 10.00 59.030 36.935 15.589 +GX2 MOF MOF MO MO 11.00 56.571 35.523 15.897 +GX2 MO3 MO3 MO MO 11.00 60.916 34.588 15.917 +GX2 MO9 MO9 MO MO 11.00 57.928 31.320 15.919 +GX2 MO6 MO6 MO MO 7.00 58.464 33.812 17.725 +GX2 O31 O31 O O -1 63.000 35.192 13.063 +GX2 O32 O32 O O -2 61.552 35.397 14.550 +GX2 O33 O33 O O -2 60.951 36.535 12.230 +GX2 O34 O34 O O -1 61.930 34.673 11.347 +GX2 O35 O35 O O -2 61.413 33.300 13.018 +GX2 O36 O36 O O -2 59.667 34.829 13.304 +GX2 O41 O41 O O -2 59.839 32.668 10.885 +GX2 O42 O42 O O -2 59.592 30.316 12.219 +GX2 O43 O43 O O -2 61.158 31.247 13.959 +GX2 O51 O51 O O -2 60.162 34.296 17.428 +GX2 O52 O52 O O -1 62.316 35.347 16.518 +GX2 O53 O53 O O -2 61.842 33.151 15.892 +GX2 O54 O54 O O -2 60.006 33.188 15.643 +GX2 O61 O61 O O -1 62.131 30.582 15.738 +GX2 O62 O62 O O -1 61.365 31.637 17.213 +GX2 O63 O63 O O -2 59.540 30.756 15.792 +GX2 O71 O71 O O -1 58.486 33.794 8.812 +GX2 O81 O81 O O -1 58.460 33.828 19.475 +GX2 O37 O37 O O -1 57.604 29.143 13.029 +GX2 O38 O38 O O -2 58.107 30.287 14.567 +GX2 O3A O3A O O -1 57.986 30.407 11.265 +GX2 O3B O3B O O -2 56.566 31.514 13.036 +GX2 O3C O3C O O -2 58.790 32.281 13.303 +GX2 O44 O44 O O -2 56.865 33.115 10.888 +GX2 O45 O45 O O -2 54.924 34.569 12.160 +GX2 O46 O46 O O -2 54.926 32.783 13.954 +GX2 O55 O55 O O -2 58.070 32.090 17.442 +GX2 O56 O56 O O -1 58.029 29.792 16.663 +GX2 O57 O57 O O -2 56.219 31.249 15.924 +GX2 O58 O58 O O -2 57.161 32.800 15.625 +GX2 O64 O64 O O -1 53.873 32.149 15.585 +GX2 O65 O65 O O -1 55.213 32.576 17.257 +GX2 O66 O66 O O -2 55.273 34.439 15.644 +GX2 O3D O3D O O -1 55.062 37.016 13.004 +GX2 O3E O3E O O -2 55.601 35.833 14.520 +GX2 O3G O3G O O -1 55.857 35.879 11.206 +GX2 O3H O3H O O -2 57.467 36.583 13.014 +GX2 O3I O3I O O -2 57.027 34.290 13.263 +GX2 O47 O47 O O -2 58.765 35.513 10.902 +GX2 O49 O49 O O -2 59.345 37.400 13.971 +GX2 O59 O59 O O -2 57.180 35.025 17.418 +GX2 O5A O5A O O -1 55.247 36.058 16.823 +GX2 O5B O5B O O -2 57.350 37.044 15.881 +GX2 O5C O5C O O -2 58.238 35.440 15.617 +GX2 O67 O67 O O -1 59.398 38.592 15.454 +GX2 O68 O68 O O -1 59.301 37.124 17.262 +GX2 O69 O69 O O -2 60.584 36.264 15.808 +GX2 H1 H1 H H 0 63.242 36.010 12.908 +GX2 H2 H2 H H 0 61.367 34.813 10.703 +GX2 H3 H3 H H 0 62.292 35.427 17.380 +GX2 H4 H4 H H 0 61.805 29.776 15.753 +GX2 H5 H5 H H 0 60.684 31.657 17.744 +GX2 H6 H6 H H 0 57.726 34.093 8.526 +GX2 H7 H7 H H 0 57.853 34.378 19.757 +GX2 H8 H8 H H 0 56.748 29.074 12.919 +GX2 H9 H9 H H 0 57.168 30.415 10.980 +GX2 H10 H10 H H 0 57.489 29.728 17.338 +GX2 H11 H11 H H 0 53.302 32.781 15.753 +GX2 H12 H12 H H 0 54.740 33.212 17.606 +GX2 H13 H13 H H 0 54.246 36.843 12.764 +GX2 H14 H14 H H 0 56.269 36.587 10.924 +GX2 H15 H15 H H 0 55.055 36.886 16.658 +GX2 H16 H16 H H 0 58.707 39.074 15.654 +GX2 H17 H17 H H 0 58.816 37.740 17.633 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GX2 O31 O(H) +GX2 O32 O +GX2 O33 O +GX2 O34 O(H) +GX2 O35 O +GX2 O36 O +GX2 O41 O +GX2 O42 O +GX2 O43 O +GX2 O51 O +GX2 O52 O(H) +GX2 O53 O +GX2 O54 O +GX2 O61 O(H) +GX2 O62 O(H) +GX2 O63 O +GX2 O71 O(H) +GX2 O81 O(H) +GX2 O37 O(H) +GX2 O38 O +GX2 O3A O(H) +GX2 O3B O +GX2 O3C O +GX2 O44 O +GX2 O45 O +GX2 O46 O +GX2 O55 O +GX2 O56 O(H) +GX2 O57 O +GX2 O58 O +GX2 O64 O(H) +GX2 O65 O(H) +GX2 O66 O +GX2 O3D O(H) +GX2 O3E O +GX2 O3G O(H) +GX2 O3H O +GX2 O3I O +GX2 O47 O +GX2 O49 O +GX2 O59 O +GX2 O5A O(H) +GX2 O5B O +GX2 O5C O +GX2 O67 O(H) +GX2 O68 O(H) +GX2 O69 O +GX2 H1 H(O) +GX2 H2 H(O) +GX2 H3 H(O) +GX2 H4 H(O) +GX2 H5 H(O) +GX2 H6 H(O) +GX2 H7 H(O) +GX2 H8 H(O) +GX2 H9 H(O) +GX2 H10 H(O) +GX2 H11 H(O) +GX2 H12 H(O) +GX2 H13 H(O) +GX2 H14 H(O) +GX2 H15 H(O) +GX2 H16 H(O) +GX2 H17 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +GX2 O71 MO5 SINGLE n 1.75 0.03 1.75 0.03 +GX2 MO5 O44 SINGLE n 1.75 0.03 1.75 0.03 +GX2 MO5 O41 SINGLE n 1.75 0.03 1.75 0.03 +GX2 MO5 O47 SINGLE n 1.75 0.03 1.75 0.03 +GX2 O44 MO8 SINGLE n 1.83 0.04 1.83 0.04 +GX2 O41 MO2 SINGLE n 1.83 0.04 1.83 0.04 +GX2 O47 MOE SINGLE n 1.83 0.04 1.83 0.04 +GX2 O3A MO7 SINGLE n 1.7 0.02 1.7 0.02 +GX2 O34 MO1 SINGLE n 1.7 0.02 1.7 0.02 +GX2 O3G MOD SINGLE n 1.7 0.02 1.7 0.02 +GX2 O31 MO1 SINGLE n 1.7 0.02 1.7 0.02 +GX2 O37 MO7 SINGLE n 1.7 0.02 1.7 0.02 +GX2 O3D MOD SINGLE n 1.7 0.02 1.7 0.02 +GX2 MOE O3H SINGLE n 1.83 0.04 1.83 0.04 +GX2 MOE O33 SINGLE n 1.83 0.04 1.83 0.04 +GX2 MOE O36 SINGLE n 1.66 0.03 1.66 0.03 +GX2 MOE O49 SINGLE n 1.83 0.04 1.83 0.04 +GX2 MO8 O3B SINGLE n 1.83 0.04 1.83 0.04 +GX2 MO8 O45 SINGLE n 1.83 0.04 1.83 0.04 +GX2 MO8 O3I SINGLE n 1.66 0.03 1.66 0.03 +GX2 MO8 O46 SINGLE n 1.83 0.04 1.83 0.04 +GX2 MO2 O35 SINGLE n 1.83 0.04 1.83 0.04 +GX2 MO2 O42 SINGLE n 1.83 0.04 1.83 0.04 +GX2 MO2 O3C SINGLE n 1.66 0.03 1.66 0.03 +GX2 MO2 O43 SINGLE n 1.83 0.04 1.83 0.04 +GX2 O3B MO7 SINGLE n 1.7 0.02 1.7 0.02 +GX2 O35 MO1 SINGLE n 1.7 0.02 1.7 0.02 +GX2 O3H MOD SINGLE n 1.7 0.02 1.7 0.02 +GX2 O45 MOD SINGLE n 1.7 0.02 1.7 0.02 +GX2 O42 MO7 SINGLE n 1.7 0.02 1.7 0.02 +GX2 O33 MO1 SINGLE n 1.7 0.02 1.7 0.02 +GX2 O36 MO1 SINGLE n 1.7 0.02 1.7 0.02 +GX2 O3I MOD SINGLE n 1.7 0.02 1.7 0.02 +GX2 O3C MO7 SINGLE n 1.7 0.02 1.7 0.02 +GX2 MO1 O32 SINGLE n 1.7 0.02 1.7 0.02 +GX2 MO7 O38 SINGLE n 1.7 0.02 1.7 0.02 +GX2 MOD O3E SINGLE n 1.7 0.02 1.7 0.02 +GX2 O43 MO4 SINGLE n 1.7 0.02 1.7 0.02 +GX2 O46 MOA SINGLE n 1.7 0.02 1.7 0.02 +GX2 O49 MOG SINGLE n 1.7 0.02 1.7 0.02 +GX2 O3E MOF SINGLE n 1.7 0.02 1.7 0.02 +GX2 O32 MO3 SINGLE n 1.7 0.02 1.7 0.02 +GX2 O38 MO9 SINGLE n 1.7 0.02 1.7 0.02 +GX2 O5C MOG SINGLE n 1.7 0.02 1.7 0.02 +GX2 O5C MOF SINGLE n 1.7 0.02 1.7 0.02 +GX2 O54 MO4 SINGLE n 1.7 0.02 1.7 0.02 +GX2 O54 MO3 SINGLE n 1.7 0.02 1.7 0.02 +GX2 O58 MOA SINGLE n 1.7 0.02 1.7 0.02 +GX2 O58 MO9 SINGLE n 1.7 0.02 1.7 0.02 +GX2 O66 MOA SINGLE n 1.7 0.02 1.7 0.02 +GX2 O66 MOF SINGLE n 1.7 0.02 1.7 0.02 +GX2 O63 MO4 SINGLE n 1.7 0.02 1.7 0.02 +GX2 O63 MO9 SINGLE n 1.7 0.02 1.7 0.02 +GX2 O69 MOG SINGLE n 1.7 0.02 1.7 0.02 +GX2 O69 MO3 SINGLE n 1.7 0.02 1.7 0.02 +GX2 MOG O67 SINGLE n 1.7 0.02 1.7 0.02 +GX2 MOG O5B SINGLE n 1.7 0.02 1.7 0.02 +GX2 MOG O68 SINGLE n 1.7 0.02 1.7 0.02 +GX2 MO4 O61 SINGLE n 1.7 0.02 1.7 0.02 +GX2 MO4 O53 SINGLE n 1.7 0.02 1.7 0.02 +GX2 MO4 O62 SINGLE n 1.7 0.02 1.7 0.02 +GX2 MOA O64 SINGLE n 1.7 0.02 1.7 0.02 +GX2 MOA O57 SINGLE n 1.7 0.02 1.7 0.02 +GX2 MOA O65 SINGLE n 1.7 0.02 1.7 0.02 +GX2 O57 MO9 SINGLE n 1.7 0.02 1.7 0.02 +GX2 O53 MO3 SINGLE n 1.7 0.02 1.7 0.02 +GX2 O5B MOF SINGLE n 1.7 0.02 1.7 0.02 +GX2 MO3 O52 SINGLE n 1.7 0.02 1.7 0.02 +GX2 MO3 O51 SINGLE n 1.7 0.02 1.7 0.02 +GX2 MO9 O56 SINGLE n 1.7 0.02 1.7 0.02 +GX2 MO9 O55 SINGLE n 1.7 0.02 1.7 0.02 +GX2 MOF O5A SINGLE n 1.7 0.02 1.7 0.02 +GX2 MOF O59 SINGLE n 1.7 0.02 1.7 0.02 +GX2 MO6 O59 SINGLE n 1.75 0.03 1.75 0.03 +GX2 MO6 O51 SINGLE n 1.75 0.03 1.75 0.03 +GX2 MO6 O55 SINGLE n 1.75 0.03 1.75 0.03 +GX2 MO6 O81 SINGLE n 1.75 0.03 1.75 0.03 +GX2 O31 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +GX2 O34 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +GX2 O52 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +GX2 O61 H4 SINGLE n 0.972 0.0180 0.866 0.0200 +GX2 O62 H5 SINGLE n 0.972 0.0180 0.866 0.0200 +GX2 O71 H6 SINGLE n 0.972 0.0180 0.866 0.0200 +GX2 O81 H7 SINGLE n 0.972 0.0180 0.866 0.0200 +GX2 O37 H8 SINGLE n 0.972 0.0180 0.866 0.0200 +GX2 O3A H9 SINGLE n 0.972 0.0180 0.866 0.0200 +GX2 O56 H10 SINGLE n 0.972 0.0180 0.866 0.0200 +GX2 O64 H11 SINGLE n 0.972 0.0180 0.866 0.0200 +GX2 O65 H12 SINGLE n 0.972 0.0180 0.866 0.0200 +GX2 O3D H13 SINGLE n 0.972 0.0180 0.866 0.0200 +GX2 O3G H14 SINGLE n 0.972 0.0180 0.866 0.0200 +GX2 O5A H15 SINGLE n 0.972 0.0180 0.866 0.0200 +GX2 O67 H16 SINGLE n 0.972 0.0180 0.866 0.0200 +GX2 O68 H17 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +GX2 MO5 O71 H6 109.47 5.0 +GX2 MO5 O44 MO8 109.47 5.0 +GX2 MO5 O41 MO2 109.47 5.0 +GX2 MO5 O47 MOE 109.47 5.0 +GX2 MO8 O3B MO7 109.47 5.0 +GX2 MO8 O45 MOD 109.47 5.0 +GX2 MO8 O3I MOD 109.47 5.0 +GX2 MO8 O46 MOA 109.47 5.0 +GX2 MO2 O35 MO1 109.47 5.0 +GX2 MO2 O42 MO7 109.47 5.0 +GX2 MO2 O3C MO7 109.47 5.0 +GX2 MO2 O43 MO4 109.47 5.0 +GX2 MOE O3H MOD 109.47 5.0 +GX2 MOE O33 MO1 109.47 5.0 +GX2 MOE O36 MO1 109.47 5.0 +GX2 MOE O49 MOG 109.47 5.0 +GX2 MO7 O3A H9 109.47 5.0 +GX2 MO7 O37 H8 109.47 5.0 +GX2 MO7 O38 MO9 109.47 5.0 +GX2 MO1 O34 H2 109.47 5.0 +GX2 MO1 O31 H1 109.47 5.0 +GX2 MO1 O32 MO3 109.47 5.0 +GX2 MOD O3G H14 109.47 5.0 +GX2 MOD O3D H13 109.47 5.0 +GX2 MOD O3E MOF 109.47 5.0 +GX2 MO4 O54 MO3 109.47 5.0 +GX2 MO4 O63 MO9 109.47 5.0 +GX2 MO4 O61 H4 109.47 5.0 +GX2 MO4 O53 MO3 109.47 5.0 +GX2 MO4 O62 H5 109.47 5.0 +GX2 MOA O58 MO9 109.47 5.0 +GX2 MOA O66 MOF 109.47 5.0 +GX2 MOA O64 H11 109.47 5.0 +GX2 MOA O57 MO9 109.47 5.0 +GX2 MOA O65 H12 109.47 5.0 +GX2 MOG O5C MOF 109.47 5.0 +GX2 MOG O69 MO3 109.47 5.0 +GX2 MOG O67 H16 109.47 5.0 +GX2 MOG O5B MOF 109.47 5.0 +GX2 MOG O68 H17 109.47 5.0 +GX2 MOF O5A H15 109.47 5.0 +GX2 MOF O59 MO6 109.47 5.0 +GX2 MO3 O52 H3 109.47 5.0 +GX2 MO3 O51 MO6 109.47 5.0 +GX2 MO9 O56 H10 109.47 5.0 +GX2 MO9 O55 MO6 109.47 5.0 +GX2 MO6 O81 H7 109.47 5.0 +GX2 O34 MO1 O31 89.16 10.99 +GX2 O34 MO1 O35 89.16 10.99 +GX2 O34 MO1 O33 89.16 10.99 +GX2 O34 MO1 O36 89.16 10.99 +GX2 O34 MO1 O32 159.74 8.4 +GX2 O31 MO1 O35 89.16 10.99 +GX2 O31 MO1 O33 89.16 10.99 +GX2 O31 MO1 O36 159.74 8.4 +GX2 O31 MO1 O32 89.16 10.99 +GX2 O35 MO1 O33 159.74 8.4 +GX2 O35 MO1 O36 89.16 10.99 +GX2 O35 MO1 O32 89.16 10.99 +GX2 O33 MO1 O36 89.16 10.99 +GX2 O33 MO1 O32 89.16 10.99 +GX2 O36 MO1 O32 89.16 10.99 +GX2 O41 MO2 O35 87.62 5.08 +GX2 O41 MO2 O42 87.62 5.08 +GX2 O41 MO2 O3C 101.55 2.5 +GX2 O41 MO2 O43 155.58 3.28 +GX2 O35 MO2 O42 155.58 3.28 +GX2 O35 MO2 O3C 101.55 2.5 +GX2 O35 MO2 O43 87.62 5.08 +GX2 O42 MO2 O3C 101.55 2.5 +GX2 O42 MO2 O43 87.62 5.08 +GX2 O3C MO2 O43 101.55 2.5 +GX2 O32 MO3 O54 89.16 10.98 +GX2 O32 MO3 O69 89.16 10.98 +GX2 O32 MO3 O53 89.16 10.98 +GX2 O32 MO3 O52 89.16 10.98 +GX2 O32 MO3 O51 159.84 8.61 +GX2 O54 MO3 O69 89.16 10.98 +GX2 O54 MO3 O53 89.16 10.98 +GX2 O54 MO3 O52 159.78 8.46 +GX2 O54 MO3 O51 89.16 10.98 +GX2 O69 MO3 O53 159.78 8.46 +GX2 O69 MO3 O52 89.16 10.98 +GX2 O69 MO3 O51 89.16 10.98 +GX2 O53 MO3 O52 89.16 10.98 +GX2 O53 MO3 O51 89.16 10.98 +GX2 O52 MO3 O51 89.16 10.98 +GX2 O43 MO4 O54 89.15 11.02 +GX2 O43 MO4 O63 89.15 11.02 +GX2 O43 MO4 O61 89.15 11.02 +GX2 O43 MO4 O53 89.15 11.02 +GX2 O43 MO4 O62 159.75 8.64 +GX2 O54 MO4 O63 89.15 11.02 +GX2 O54 MO4 O61 159.75 8.64 +GX2 O54 MO4 O53 89.15 11.02 +GX2 O54 MO4 O62 89.15 11.02 +GX2 O63 MO4 O61 89.15 11.02 +GX2 O63 MO4 O53 159.69 8.49 +GX2 O63 MO4 O62 89.15 11.02 +GX2 O61 MO4 O53 89.15 11.02 +GX2 O61 MO4 O62 89.15 11.02 +GX2 O53 MO4 O62 89.15 11.02 +GX2 O71 MO5 O44 109.39 4.19 +GX2 O71 MO5 O41 109.39 4.19 +GX2 O71 MO5 O47 109.39 4.19 +GX2 O44 MO5 O41 109.39 4.19 +GX2 O44 MO5 O47 109.39 4.19 +GX2 O41 MO5 O47 109.39 4.19 +GX2 O59 MO6 O51 109.39 4.19 +GX2 O59 MO6 O55 109.39 4.19 +GX2 O59 MO6 O81 109.39 4.19 +GX2 O51 MO6 O55 109.39 4.19 +GX2 O51 MO6 O81 109.39 4.19 +GX2 O55 MO6 O81 109.39 4.19 +GX2 O3A MO7 O37 89.16 11.0 +GX2 O3A MO7 O3B 89.16 11.0 +GX2 O3A MO7 O42 89.16 11.0 +GX2 O3A MO7 O3C 89.16 11.0 +GX2 O3A MO7 O38 159.8 8.64 +GX2 O37 MO7 O3B 89.16 11.0 +GX2 O37 MO7 O42 89.16 11.0 +GX2 O37 MO7 O3C 159.8 8.64 +GX2 O37 MO7 O38 89.16 11.0 +GX2 O3B MO7 O42 159.8 8.64 +GX2 O3B MO7 O3C 89.16 11.0 +GX2 O3B MO7 O38 89.16 11.0 +GX2 O42 MO7 O3C 89.16 11.0 +GX2 O42 MO7 O38 89.16 11.0 +GX2 O3C MO7 O38 89.16 11.0 +GX2 O44 MO8 O3B 87.62 5.08 +GX2 O44 MO8 O45 87.62 5.08 +GX2 O44 MO8 O3I 101.55 2.5 +GX2 O44 MO8 O46 155.58 3.28 +GX2 O3B MO8 O45 155.58 3.28 +GX2 O3B MO8 O3I 101.55 2.5 +GX2 O3B MO8 O46 87.62 5.08 +GX2 O45 MO8 O3I 101.55 2.5 +GX2 O45 MO8 O46 87.62 5.08 +GX2 O3I MO8 O46 101.55 2.5 +GX2 O38 MO9 O58 89.16 11.0 +GX2 O38 MO9 O63 89.16 11.0 +GX2 O38 MO9 O57 89.16 11.0 +GX2 O38 MO9 O56 89.16 11.0 +GX2 O38 MO9 O55 159.73 8.48 +GX2 O58 MO9 O63 89.16 11.0 +GX2 O58 MO9 O57 89.16 11.0 +GX2 O58 MO9 O56 159.8 8.64 +GX2 O58 MO9 O55 89.16 11.0 +GX2 O63 MO9 O57 159.8 8.64 +GX2 O63 MO9 O56 89.16 11.0 +GX2 O63 MO9 O55 89.16 11.0 +GX2 O57 MO9 O56 89.16 11.0 +GX2 O57 MO9 O55 89.16 11.0 +GX2 O56 MO9 O55 89.16 11.0 +GX2 O46 MOA O58 89.15 11.03 +GX2 O46 MOA O66 89.15 11.03 +GX2 O46 MOA O64 89.15 11.03 +GX2 O46 MOA O57 89.15 11.03 +GX2 O46 MOA O65 159.76 8.68 +GX2 O58 MOA O66 89.15 11.03 +GX2 O58 MOA O64 159.69 8.53 +GX2 O58 MOA O57 89.15 11.03 +GX2 O58 MOA O65 89.15 11.03 +GX2 O66 MOA O64 89.15 11.03 +GX2 O66 MOA O57 159.69 8.53 +GX2 O66 MOA O65 89.15 11.03 +GX2 O64 MOA O57 89.15 11.03 +GX2 O64 MOA O65 89.15 11.03 +GX2 O57 MOA O65 89.15 11.03 +GX2 O3G MOD O3D 89.16 11.01 +GX2 O3G MOD O3H 89.16 11.01 +GX2 O3G MOD O45 89.16 11.01 +GX2 O3G MOD O3I 89.16 11.01 +GX2 O3G MOD O3E 159.77 8.62 +GX2 O3D MOD O3H 89.16 11.01 +GX2 O3D MOD O45 89.16 11.01 +GX2 O3D MOD O3I 159.7 8.47 +GX2 O3D MOD O3E 89.16 11.01 +GX2 O3H MOD O45 159.7 8.47 +GX2 O3H MOD O3I 89.16 11.01 +GX2 O3H MOD O3E 89.16 11.01 +GX2 O45 MOD O3I 89.16 11.01 +GX2 O45 MOD O3E 89.16 11.01 +GX2 O3I MOD O3E 89.16 11.01 +GX2 O47 MOE O3H 87.62 5.08 +GX2 O47 MOE O33 87.62 5.08 +GX2 O47 MOE O36 101.55 2.5 +GX2 O47 MOE O49 155.58 3.28 +GX2 O3H MOE O33 155.58 3.28 +GX2 O3H MOE O36 101.55 2.5 +GX2 O3H MOE O49 87.62 5.08 +GX2 O33 MOE O36 101.55 2.5 +GX2 O33 MOE O49 87.62 5.08 +GX2 O36 MOE O49 101.55 2.5 +GX2 O3E MOF O5C 89.16 11.03 +GX2 O3E MOF O66 89.16 11.03 +GX2 O3E MOF O5B 89.16 11.03 +GX2 O3E MOF O5A 89.16 11.03 +GX2 O3E MOF O59 159.73 8.62 +GX2 O5C MOF O66 89.16 11.03 +GX2 O5C MOF O5B 89.16 11.03 +GX2 O5C MOF O5A 159.73 8.62 +GX2 O5C MOF O59 89.16 11.03 +GX2 O66 MOF O5B 159.73 8.62 +GX2 O66 MOF O5A 89.16 11.03 +GX2 O66 MOF O59 89.16 11.03 +GX2 O5B MOF O5A 89.16 11.03 +GX2 O5B MOF O59 89.16 11.03 +GX2 O5A MOF O59 89.16 11.03 +GX2 O49 MOG O5C 89.16 10.99 +GX2 O49 MOG O69 89.16 10.99 +GX2 O49 MOG O67 89.16 10.99 +GX2 O49 MOG O5B 89.16 10.99 +GX2 O49 MOG O68 159.82 8.63 +GX2 O5C MOG O69 89.16 10.99 +GX2 O5C MOG O67 159.82 8.63 +GX2 O5C MOG O5B 89.16 10.99 +GX2 O5C MOG O68 89.16 10.99 +GX2 O69 MOG O67 89.16 10.99 +GX2 O69 MOG O5B 159.82 8.63 +GX2 O69 MOG O68 89.16 10.99 +GX2 O67 MOG O5B 89.16 10.99 +GX2 O67 MOG O68 89.16 10.99 +GX2 O5B MOG O68 89.16 10.99 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GX2 acedrg 311 'dictionary generator' +GX2 'acedrg_database' 12 'data source' +GX2 rdkit 2019.09.1 'Chemoinformatics tool' +GX2 servalcat 0.4.93 'optimization tool' +GX2 metalCoord 0.1.63 'metal coordination analysis' diff --git a/g/GXW.cif b/g/GXW.cif new file mode 100644 index 000000000..7bb5ea876 --- /dev/null +++ b/g/GXW.cif @@ -0,0 +1,662 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +GXW GXW "Cu(II)-substituted Wells-Dawson" NON-POLYMER 63 63 . + +data_comp_GXW +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +GXW W1 W1 W W 11.00 26.799 25.544 20.466 +GXW W2 W2 W W 11.00 24.744 27.343 20.493 +GXW W5 W5 W W 10.00 21.919 26.359 20.001 +GXW W3 W3 W W 11.00 25.005 25.537 22.526 +GXW W9 W9 W W 11.00 24.429 22.603 22.022 +GXW W4 W4 W W 10.00 22.170 24.552 22.029 +GXW W15 W15 W W 11.00 20.314 22.499 20.410 +GXW W14 W14 W W 11.00 20.047 24.326 18.378 +GXW W6 W6 W W 11.00 23.881 26.364 17.757 +GXW W7 W7 W W 11.00 25.926 24.558 17.722 +GXW W13 W13 W W 11.00 22.018 24.331 16.121 +GXW W12 W12 W W 11.00 24.068 22.505 16.105 +GXW W8 W8 W W 11.00 26.228 22.609 19.962 +GXW W11 W11 W W 10.00 24.379 20.555 18.356 +GXW W10 W10 W W 10.00 22.588 20.553 20.407 +GXW W17 W17 W W 11.00 20.284 20.170 18.441 +GXW W16 W16 W W 11.00 22.118 20.172 16.340 +GXW CU1 CU1 CU CU 8.00 19.790 22.048 16.161 +GXW O1 O1 O O -1 28.512 25.847 20.508 +GXW O10 O10 O O -2 23.024 27.499 20.727 +GXW O11 O11 O O -1 25.279 25.836 24.218 +GXW O12 O12 O O -2 25.277 23.854 22.896 +GXW O13 O13 O O -2 23.300 25.560 22.903 +GXW O14 O14 O O -1 21.370 24.622 23.572 +GXW O15 O15 O O -2 21.357 26.033 21.615 +GXW O16 O16 O O 0 22.755 24.882 20.417 +GXW O17 O17 O O -2 22.921 23.137 22.692 +GXW O18 O18 O O -2 20.668 23.714 21.638 +GXW O19 O19 O O -2 20.393 25.673 19.457 +GXW O2 O2 O O -2 26.711 25.688 22.201 +GXW O20 O20 O O -2 22.377 26.911 18.424 +GXW O21 O21 O O -1 20.920 27.784 20.007 +GXW O22 O22 O O -2 25.401 26.040 16.977 +GXW O23 O23 O O -2 23.131 25.680 16.320 +GXW O24 O24 O OP -1 24.410 24.886 18.524 +GXW O25 O25 O O -1 23.750 27.792 16.772 +GXW O26 O26 O O -2 25.329 23.722 16.288 +GXW O27 O27 O O -1 27.345 24.630 16.717 +GXW O28 O28 O O -2 26.685 23.143 18.377 +GXW O29 O29 O O -2 25.734 21.022 19.381 +GXW O3 O3 O O -2 27.204 23.862 20.689 +GXW O30 O30 O O -2 25.994 21.989 21.572 +GXW O31 O31 O O -1 27.774 21.811 19.940 +GXW O32 O32 O OP -1 24.673 23.251 20.420 +GXW O33 O33 O O -1 24.617 21.801 23.554 +GXW O34 O34 O O -2 23.789 21.016 21.609 +GXW O35 O35 O O -2 21.449 19.523 19.568 +GXW O36 O36 O O -1 22.375 19.288 21.582 +GXW O37 O37 O O -2 23.828 19.574 19.681 +GXW O38 O38 O O -2 21.250 21.288 21.229 +GXW O39 O39 O O 0 23.145 21.559 19.087 +GXW O4 O4 O O -2 26.945 25.562 18.727 +GXW O40 O40 O O -1 25.518 19.294 17.981 +GXW O41 O41 O O -2 23.395 19.526 17.339 +GXW O42 O42 O O -2 25.009 21.297 16.920 +GXW O43 O43 O O -2 23.238 23.646 15.083 +GXW O44 O44 O O -1 25.067 22.093 14.742 +GXW O45 O45 O OP -1 22.821 23.147 17.138 +GXW O46 O46 O O -2 23.040 21.297 15.372 +GXW O47 O47 O O -1 21.562 25.394 14.821 +GXW O48 O48 O O -2 20.859 23.370 15.228 +GXW O49 O49 O O -2 20.702 25.088 16.963 +GXW O5 O5 O O -2 26.483 27.257 20.420 +GXW O50 O50 O O -2 19.187 23.638 19.728 +GXW O51 O51 O O -1 18.695 25.386 18.105 +GXW O52 O52 O O -2 19.007 23.365 17.349 +GXW O53 O53 O OP -1 21.167 23.144 19.035 +GXW O54 O54 O O -1 19.100 22.084 21.586 +GXW O55 O55 O O -2 19.450 21.292 19.489 +GXW O56 O56 O O -1 22.510 18.913 15.204 +GXW O57 O57 O O -2 20.810 20.644 15.284 +GXW O58 O58 O O -2 20.982 19.156 17.198 +GXW O59 O59 O OP -1 21.325 21.171 17.499 +GXW O6 O6 O OP -1 25.098 25.671 20.796 +GXW O60 O60 O O -2 19.061 20.641 17.288 +GXW O61 O61 O O -1 19.214 18.909 18.982 +GXW O7 O7 O O -1 24.811 29.081 20.556 +GXW O8 O8 O O -2 24.911 27.251 22.226 +GXW O9 O9 O O -2 24.752 27.501 18.757 +GXW P1 P1 P P 0 24.233 24.676 20.040 +GXW P2 P2 P P 0 22.116 22.267 18.191 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GXW O1 O +GXW O10 O +GXW O11 O +GXW O12 O +GXW O13 O +GXW O14 O +GXW O15 O +GXW O16 O(PO3) +GXW O17 O +GXW O18 O +GXW O19 O +GXW O2 O +GXW O20 O +GXW O21 O +GXW O22 O +GXW O23 O +GXW O24 O(PO3) +GXW O25 O +GXW O26 O +GXW O27 O +GXW O28 O +GXW O29 O +GXW O3 O +GXW O30 O +GXW O31 O +GXW O32 O(PO3) +GXW O33 O +GXW O34 O +GXW O35 O +GXW O36 O +GXW O37 O +GXW O38 O +GXW O39 O(PO3) +GXW O4 O +GXW O40 O +GXW O41 O +GXW O42 O +GXW O43 O +GXW O44 O +GXW O45 O(PO3) +GXW O46 O +GXW O47 O +GXW O48 O +GXW O49 O +GXW O5 O +GXW O50 O +GXW O51 O +GXW O52 O +GXW O53 O(PO3) +GXW O54 O +GXW O55 O +GXW O56 O +GXW O57 O +GXW O58 O +GXW O59 O(PO3) +GXW O6 O(PO3) +GXW O60 O +GXW O61 O +GXW O7 O +GXW O8 O +GXW O9 O +GXW P1 P(O)4 +GXW P2 P(O)4 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +GXW O1 W1 SINGLE n 1.74 0.03 1.74 0.03 +GXW O10 W2 SINGLE n 1.74 0.03 1.74 0.03 +GXW O10 W5 SINGLE n 1.74 0.03 1.74 0.03 +GXW O11 W3 SINGLE n 1.74 0.03 1.74 0.03 +GXW O12 W3 SINGLE n 1.74 0.03 1.74 0.03 +GXW O12 W9 SINGLE n 1.74 0.03 1.74 0.03 +GXW O13 W3 SINGLE n 1.74 0.03 1.74 0.03 +GXW O13 W4 SINGLE n 1.74 0.03 1.74 0.03 +GXW O14 W4 SINGLE n 1.74 0.03 1.74 0.03 +GXW O15 W4 SINGLE n 1.74 0.03 1.74 0.03 +GXW O15 W5 SINGLE n 1.74 0.03 1.74 0.03 +GXW O16 W4 SINGLE n 1.74 0.03 1.74 0.03 +GXW O16 W5 SINGLE n 1.74 0.03 1.74 0.03 +GXW O17 W4 SINGLE n 1.74 0.03 1.74 0.03 +GXW O17 W9 SINGLE n 1.74 0.03 1.74 0.03 +GXW O18 W15 SINGLE n 1.74 0.03 1.74 0.03 +GXW O18 W4 SINGLE n 1.74 0.03 1.74 0.03 +GXW O19 W14 SINGLE n 1.74 0.03 1.74 0.03 +GXW O19 W5 SINGLE n 1.74 0.03 1.74 0.03 +GXW O2 W1 SINGLE n 1.74 0.03 1.74 0.03 +GXW O2 W3 SINGLE n 1.74 0.03 1.74 0.03 +GXW O20 W5 SINGLE n 1.74 0.03 1.74 0.03 +GXW O20 W6 SINGLE n 1.74 0.03 1.74 0.03 +GXW O21 W5 SINGLE n 1.74 0.03 1.74 0.03 +GXW O22 W6 SINGLE n 1.74 0.03 1.74 0.03 +GXW O22 W7 SINGLE n 1.74 0.03 1.74 0.03 +GXW O23 W13 SINGLE n 1.74 0.03 1.74 0.03 +GXW O23 W6 SINGLE n 1.74 0.03 1.74 0.03 +GXW O24 W6 SINGLE n 1.74 0.03 1.74 0.03 +GXW O24 W7 SINGLE n 1.74 0.03 1.74 0.03 +GXW O25 W6 SINGLE n 1.74 0.03 1.74 0.03 +GXW O26 W12 SINGLE n 1.74 0.03 1.74 0.03 +GXW O26 W7 SINGLE n 1.74 0.03 1.74 0.03 +GXW O27 W7 SINGLE n 1.74 0.03 1.74 0.03 +GXW O28 W7 SINGLE n 1.74 0.03 1.74 0.03 +GXW O28 W8 SINGLE n 1.74 0.03 1.74 0.03 +GXW O29 W11 SINGLE n 1.74 0.03 1.74 0.03 +GXW O29 W8 SINGLE n 1.74 0.03 1.74 0.03 +GXW O3 W1 SINGLE n 1.74 0.03 1.74 0.03 +GXW O3 W8 SINGLE n 1.74 0.03 1.74 0.03 +GXW O30 W8 SINGLE n 1.74 0.03 1.74 0.03 +GXW O30 W9 SINGLE n 1.74 0.03 1.74 0.03 +GXW O31 W8 SINGLE n 1.74 0.03 1.74 0.03 +GXW O32 W8 SINGLE n 1.74 0.03 1.74 0.03 +GXW O32 W9 SINGLE n 1.74 0.03 1.74 0.03 +GXW O33 W9 SINGLE n 1.74 0.03 1.74 0.03 +GXW O34 W10 SINGLE n 1.74 0.03 1.74 0.03 +GXW O34 W9 SINGLE n 1.74 0.03 1.74 0.03 +GXW O35 W10 SINGLE n 1.74 0.03 1.74 0.03 +GXW O35 W17 SINGLE n 1.74 0.03 1.74 0.03 +GXW O36 W10 SINGLE n 1.74 0.03 1.74 0.03 +GXW O37 W10 SINGLE n 1.74 0.03 1.74 0.03 +GXW O37 W11 SINGLE n 1.74 0.03 1.74 0.03 +GXW O38 W10 SINGLE n 1.74 0.03 1.74 0.03 +GXW O38 W15 SINGLE n 1.74 0.03 1.74 0.03 +GXW O39 W10 SINGLE n 1.74 0.03 1.74 0.03 +GXW O39 W11 SINGLE n 1.74 0.03 1.74 0.03 +GXW O4 W1 SINGLE n 1.74 0.03 1.74 0.03 +GXW O4 W7 SINGLE n 1.74 0.03 1.74 0.03 +GXW O40 W11 SINGLE n 1.74 0.03 1.74 0.03 +GXW O41 W11 SINGLE n 1.74 0.03 1.74 0.03 +GXW O41 W16 SINGLE n 1.74 0.03 1.74 0.03 +GXW O42 W11 SINGLE n 1.74 0.03 1.74 0.03 +GXW O42 W12 SINGLE n 1.74 0.03 1.74 0.03 +GXW O43 W12 SINGLE n 1.74 0.03 1.74 0.03 +GXW O43 W13 SINGLE n 1.74 0.03 1.74 0.03 +GXW O44 W12 SINGLE n 1.74 0.03 1.74 0.03 +GXW O45 W12 SINGLE n 1.74 0.03 1.74 0.03 +GXW O45 W13 SINGLE n 1.74 0.03 1.74 0.03 +GXW O46 W12 SINGLE n 1.74 0.03 1.74 0.03 +GXW O46 W16 SINGLE n 1.74 0.03 1.74 0.03 +GXW O47 W13 SINGLE n 1.74 0.03 1.74 0.03 +GXW O48 W13 SINGLE n 1.74 0.03 1.74 0.03 +GXW O48 CU1 SINGLE n 1.94 0.03 1.94 0.03 +GXW O49 W13 SINGLE n 1.74 0.03 1.74 0.03 +GXW O49 W14 SINGLE n 1.74 0.03 1.74 0.03 +GXW O5 W1 SINGLE n 1.74 0.03 1.74 0.03 +GXW O5 W2 SINGLE n 1.74 0.03 1.74 0.03 +GXW O50 W14 SINGLE n 1.74 0.03 1.74 0.03 +GXW O50 W15 SINGLE n 1.74 0.03 1.74 0.03 +GXW O51 W14 SINGLE n 1.74 0.03 1.74 0.03 +GXW O52 W14 SINGLE n 1.74 0.03 1.74 0.03 +GXW O52 CU1 SINGLE n 1.94 0.03 1.94 0.03 +GXW O53 W14 SINGLE n 1.74 0.03 1.74 0.03 +GXW O53 W15 SINGLE n 1.74 0.03 1.74 0.03 +GXW O54 W15 SINGLE n 1.74 0.03 1.74 0.03 +GXW O55 W15 SINGLE n 1.74 0.03 1.74 0.03 +GXW O55 W17 SINGLE n 1.74 0.03 1.74 0.03 +GXW O56 W16 SINGLE n 1.74 0.03 1.74 0.03 +GXW O57 W16 SINGLE n 1.74 0.03 1.74 0.03 +GXW O57 CU1 SINGLE n 1.94 0.03 1.94 0.03 +GXW O58 W16 SINGLE n 1.74 0.03 1.74 0.03 +GXW O58 W17 SINGLE n 1.74 0.03 1.74 0.03 +GXW O59 W16 SINGLE n 1.74 0.03 1.74 0.03 +GXW O59 W17 SINGLE n 1.74 0.03 1.74 0.03 +GXW O6 W1 SINGLE n 1.74 0.03 1.74 0.03 +GXW O6 W2 SINGLE n 1.74 0.03 1.74 0.03 +GXW O6 W3 SINGLE n 1.74 0.03 1.74 0.03 +GXW O60 W17 SINGLE n 1.74 0.03 1.74 0.03 +GXW O60 CU1 SINGLE n 1.94 0.03 1.94 0.03 +GXW O61 W17 SINGLE n 1.74 0.03 1.74 0.03 +GXW O7 W2 SINGLE n 1.74 0.03 1.74 0.03 +GXW O8 W2 SINGLE n 1.74 0.03 1.74 0.03 +GXW O8 W3 SINGLE n 1.74 0.03 1.74 0.03 +GXW O9 W2 SINGLE n 1.74 0.03 1.74 0.03 +GXW O9 W6 SINGLE n 1.74 0.03 1.74 0.03 +GXW O16 P1 DOUBLE n 1.538 0.0200 1.538 0.0200 +GXW O24 P1 SINGLE n 1.538 0.0200 1.538 0.0200 +GXW O32 P1 SINGLE n 1.538 0.0200 1.538 0.0200 +GXW O39 P2 DOUBLE n 1.538 0.0200 1.538 0.0200 +GXW O45 P2 SINGLE n 1.538 0.0200 1.538 0.0200 +GXW O53 P2 SINGLE n 1.538 0.0200 1.538 0.0200 +GXW O59 P2 SINGLE n 1.538 0.0200 1.538 0.0200 +GXW O6 P1 SINGLE n 1.538 0.0200 1.538 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +GXW W1 O2 W3 109.47 5.0 +GXW W1 O3 W8 109.47 5.0 +GXW W1 O4 W7 109.47 5.0 +GXW W1 O5 W2 109.47 5.0 +GXW W1 O6 P1 109.47 5.0 +GXW W1 O6 W2 109.47 5.0 +GXW W1 O6 W3 109.47 5.0 +GXW W2 O10 W5 109.47 5.0 +GXW W2 O6 P1 109.47 5.0 +GXW W2 O6 W3 109.47 5.0 +GXW W2 O8 W3 109.47 5.0 +GXW W2 O9 W6 109.47 5.0 +GXW W5 O15 W4 109.47 5.0 +GXW W5 O16 P1 109.47 5.0 +GXW W5 O16 W4 109.47 5.0 +GXW W5 O19 W14 109.47 5.0 +GXW W5 O20 W6 109.47 5.0 +GXW W3 O12 W9 109.47 5.0 +GXW W3 O13 W4 109.47 5.0 +GXW W3 O6 P1 109.47 5.0 +GXW W9 O17 W4 109.47 5.0 +GXW W9 O30 W8 109.47 5.0 +GXW W9 O32 P1 109.47 5.0 +GXW W9 O32 W8 109.47 5.0 +GXW W9 O34 W10 109.47 5.0 +GXW W4 O16 P1 109.47 5.0 +GXW W4 O18 W15 109.47 5.0 +GXW W15 O38 W10 109.47 5.0 +GXW W15 O50 W14 109.47 5.0 +GXW W15 O53 P2 109.47 5.0 +GXW W15 O53 W14 109.47 5.0 +GXW W15 O55 W17 109.47 5.0 +GXW W14 O49 W13 109.47 5.0 +GXW W14 O52 CU1 109.47 5.0 +GXW W14 O53 P2 109.47 5.0 +GXW W6 O22 W7 109.47 5.0 +GXW W6 O23 W13 109.47 5.0 +GXW W6 O24 P1 109.47 5.0 +GXW W6 O24 W7 109.47 5.0 +GXW W7 O24 P1 109.47 5.0 +GXW W7 O26 W12 109.47 5.0 +GXW W7 O28 W8 109.47 5.0 +GXW W13 O43 W12 109.47 5.0 +GXW W13 O45 P2 109.47 5.0 +GXW W13 O45 W12 109.47 5.0 +GXW W13 O48 CU1 109.47 5.0 +GXW W12 O42 W11 109.47 5.0 +GXW W12 O45 P2 109.47 5.0 +GXW W12 O46 W16 109.47 5.0 +GXW W8 O29 W11 109.47 5.0 +GXW W8 O32 P1 109.47 5.0 +GXW W11 O37 W10 109.47 5.0 +GXW W11 O39 P2 109.47 5.0 +GXW W11 O39 W10 109.47 5.0 +GXW W11 O41 W16 109.47 5.0 +GXW W10 O35 W17 109.47 5.0 +GXW W10 O39 P2 109.47 5.0 +GXW W17 O58 W16 109.47 5.0 +GXW W17 O59 P2 109.47 5.0 +GXW W17 O59 W16 109.47 5.0 +GXW W17 O60 CU1 109.47 5.0 +GXW W16 O57 CU1 109.47 5.0 +GXW W16 O59 P2 109.47 5.0 +GXW O16 P1 O24 109.433 3.00 +GXW O16 P1 O32 109.433 3.00 +GXW O16 P1 O6 109.433 3.00 +GXW O24 P1 O32 109.433 3.00 +GXW O24 P1 O6 109.433 3.00 +GXW O32 P1 O6 109.433 3.00 +GXW O39 P2 O45 109.433 3.00 +GXW O39 P2 O53 109.433 3.00 +GXW O39 P2 O59 109.433 3.00 +GXW O45 P2 O53 109.433 3.00 +GXW O45 P2 O59 109.433 3.00 +GXW O53 P2 O59 109.433 3.00 +GXW O48 CU1 O52 90.07 4.93 +GXW O48 CU1 O57 90.07 4.93 +GXW O48 CU1 O60 180.0 7.85 +GXW O52 CU1 O57 180.0 7.85 +GXW O52 CU1 O60 90.07 4.93 +GXW O57 CU1 O60 90.07 4.93 +GXW O1 W1 O2 89.68 7.0 +GXW O1 W1 O3 89.68 7.0 +GXW O1 W1 O4 89.68 7.0 +GXW O1 W1 O5 89.68 7.0 +GXW O1 W1 O6 168.94 8.32 +GXW O2 W1 O3 89.68 7.0 +GXW O2 W1 O4 168.94 8.32 +GXW O2 W1 O5 89.68 7.0 +GXW O2 W1 O6 89.68 7.0 +GXW O3 W1 O4 89.68 7.0 +GXW O3 W1 O5 168.32 7.43 +GXW O3 W1 O6 89.68 7.0 +GXW O4 W1 O5 89.68 7.0 +GXW O4 W1 O6 89.68 7.0 +GXW O5 W1 O6 89.68 7.0 +GXW O34 W10 O35 168.94 8.32 +GXW O34 W10 O36 89.68 7.0 +GXW O34 W10 O37 89.68 7.0 +GXW O34 W10 O38 89.68 7.0 +GXW O34 W10 O39 89.68 7.0 +GXW O35 W10 O36 89.68 7.0 +GXW O35 W10 O37 89.68 7.0 +GXW O35 W10 O38 89.68 7.0 +GXW O35 W10 O39 89.68 7.0 +GXW O36 W10 O37 89.68 7.0 +GXW O36 W10 O38 89.68 7.0 +GXW O36 W10 O39 168.94 8.32 +GXW O37 W10 O38 168.32 7.43 +GXW O37 W10 O39 89.68 7.0 +GXW O38 W10 O39 89.68 7.0 +GXW O29 W11 O37 89.68 7.0 +GXW O29 W11 O39 89.68 7.0 +GXW O29 W11 O40 89.68 7.0 +GXW O29 W11 O41 168.94 8.32 +GXW O29 W11 O42 89.68 7.0 +GXW O37 W11 O39 89.68 7.0 +GXW O37 W11 O40 89.68 7.0 +GXW O37 W11 O41 89.68 7.0 +GXW O37 W11 O42 168.94 8.32 +GXW O39 W11 O40 168.32 7.43 +GXW O39 W11 O41 89.68 7.0 +GXW O39 W11 O42 89.68 7.0 +GXW O40 W11 O41 89.68 7.0 +GXW O40 W11 O42 89.68 7.0 +GXW O41 W11 O42 89.68 7.0 +GXW O26 W12 O42 89.68 7.0 +GXW O26 W12 O43 89.68 7.0 +GXW O26 W12 O44 89.68 7.0 +GXW O26 W12 O45 89.68 7.0 +GXW O26 W12 O46 168.94 8.32 +GXW O42 W12 O43 168.94 8.32 +GXW O42 W12 O44 89.68 7.0 +GXW O42 W12 O45 89.68 7.0 +GXW O42 W12 O46 89.68 7.0 +GXW O43 W12 O44 89.68 7.0 +GXW O43 W12 O45 89.68 7.0 +GXW O43 W12 O46 89.68 7.0 +GXW O44 W12 O45 168.32 7.43 +GXW O44 W12 O46 89.68 7.0 +GXW O45 W12 O46 89.68 7.0 +GXW O23 W13 O43 89.68 7.0 +GXW O23 W13 O45 89.68 7.0 +GXW O23 W13 O47 89.68 7.0 +GXW O23 W13 O48 168.94 8.32 +GXW O23 W13 O49 89.68 7.0 +GXW O43 W13 O45 89.68 7.0 +GXW O43 W13 O47 89.68 7.0 +GXW O43 W13 O48 89.68 7.0 +GXW O43 W13 O49 168.94 8.32 +GXW O45 W13 O47 168.32 7.43 +GXW O45 W13 O48 89.68 7.0 +GXW O45 W13 O49 89.68 7.0 +GXW O47 W13 O48 89.68 7.0 +GXW O47 W13 O49 89.68 7.0 +GXW O48 W13 O49 89.68 7.0 +GXW O19 W14 O49 89.68 7.0 +GXW O19 W14 O50 89.68 7.0 +GXW O19 W14 O51 89.68 7.0 +GXW O19 W14 O52 168.94 8.32 +GXW O19 W14 O53 89.68 7.0 +GXW O49 W14 O50 168.94 8.32 +GXW O49 W14 O51 89.68 7.0 +GXW O49 W14 O52 89.68 7.0 +GXW O49 W14 O53 89.68 7.0 +GXW O50 W14 O51 89.68 7.0 +GXW O50 W14 O52 89.68 7.0 +GXW O50 W14 O53 89.68 7.0 +GXW O51 W14 O52 89.68 7.0 +GXW O51 W14 O53 168.32 7.43 +GXW O52 W14 O53 89.68 7.0 +GXW O18 W15 O38 89.68 7.0 +GXW O18 W15 O50 89.68 7.0 +GXW O18 W15 O53 89.68 7.0 +GXW O18 W15 O54 89.68 7.0 +GXW O18 W15 O55 168.94 8.32 +GXW O38 W15 O50 168.94 8.32 +GXW O38 W15 O53 89.68 7.0 +GXW O38 W15 O54 89.68 7.0 +GXW O38 W15 O55 89.68 7.0 +GXW O50 W15 O53 89.68 7.0 +GXW O50 W15 O54 89.68 7.0 +GXW O50 W15 O55 89.68 7.0 +GXW O53 W15 O54 168.32 7.43 +GXW O53 W15 O55 89.68 7.0 +GXW O54 W15 O55 89.68 7.0 +GXW O41 W16 O46 89.68 7.0 +GXW O41 W16 O56 89.68 7.0 +GXW O41 W16 O57 168.94 8.32 +GXW O41 W16 O58 89.68 7.0 +GXW O41 W16 O59 89.68 7.0 +GXW O46 W16 O56 89.68 7.0 +GXW O46 W16 O57 89.68 7.0 +GXW O46 W16 O58 168.94 8.32 +GXW O46 W16 O59 89.68 7.0 +GXW O56 W16 O57 89.68 7.0 +GXW O56 W16 O58 89.68 7.0 +GXW O56 W16 O59 168.32 7.43 +GXW O57 W16 O58 89.68 7.0 +GXW O57 W16 O59 89.68 7.0 +GXW O58 W16 O59 89.68 7.0 +GXW O35 W17 O55 89.68 7.0 +GXW O35 W17 O58 89.68 7.0 +GXW O35 W17 O59 89.68 7.0 +GXW O35 W17 O60 168.94 8.32 +GXW O35 W17 O61 89.68 7.0 +GXW O55 W17 O58 168.94 8.32 +GXW O55 W17 O59 89.68 7.0 +GXW O55 W17 O60 89.68 7.0 +GXW O55 W17 O61 89.68 7.0 +GXW O58 W17 O59 89.68 7.0 +GXW O58 W17 O60 89.68 7.0 +GXW O58 W17 O61 89.68 7.0 +GXW O59 W17 O60 89.68 7.0 +GXW O59 W17 O61 168.32 7.43 +GXW O60 W17 O61 89.68 7.0 +GXW O10 W2 O5 168.94 8.32 +GXW O10 W2 O6 89.68 7.0 +GXW O10 W2 O7 89.68 7.0 +GXW O10 W2 O8 89.68 7.0 +GXW O10 W2 O9 89.68 7.0 +GXW O5 W2 O6 89.68 7.0 +GXW O5 W2 O7 89.68 7.0 +GXW O5 W2 O8 89.68 7.0 +GXW O5 W2 O9 89.68 7.0 +GXW O6 W2 O7 168.94 8.32 +GXW O6 W2 O8 89.68 7.0 +GXW O6 W2 O9 89.68 7.0 +GXW O7 W2 O8 89.68 7.0 +GXW O7 W2 O9 89.68 7.0 +GXW O8 W2 O9 168.32 7.43 +GXW O11 W3 O12 89.68 7.0 +GXW O11 W3 O13 89.68 7.0 +GXW O11 W3 O2 89.68 7.0 +GXW O11 W3 O6 168.94 8.32 +GXW O11 W3 O8 89.68 7.0 +GXW O12 W3 O13 89.68 7.0 +GXW O12 W3 O2 89.68 7.0 +GXW O12 W3 O6 89.68 7.0 +GXW O12 W3 O8 168.94 8.32 +GXW O13 W3 O2 168.32 7.43 +GXW O13 W3 O6 89.68 7.0 +GXW O13 W3 O8 89.68 7.0 +GXW O2 W3 O6 89.68 7.0 +GXW O2 W3 O8 89.68 7.0 +GXW O6 W3 O8 89.68 7.0 +GXW O13 W4 O14 89.68 7.0 +GXW O13 W4 O15 89.68 7.0 +GXW O13 W4 O16 89.68 7.0 +GXW O13 W4 O17 89.68 7.0 +GXW O13 W4 O18 168.94 8.32 +GXW O14 W4 O15 89.68 7.0 +GXW O14 W4 O16 168.94 8.32 +GXW O14 W4 O17 89.68 7.0 +GXW O14 W4 O18 89.68 7.0 +GXW O15 W4 O16 89.68 7.0 +GXW O15 W4 O17 168.32 7.43 +GXW O15 W4 O18 89.68 7.0 +GXW O16 W4 O17 89.68 7.0 +GXW O16 W4 O18 89.68 7.0 +GXW O17 W4 O18 89.68 7.0 +GXW O10 W5 O15 89.68 7.0 +GXW O10 W5 O16 89.68 7.0 +GXW O10 W5 O19 168.94 8.32 +GXW O10 W5 O20 89.68 7.0 +GXW O10 W5 O21 89.68 7.0 +GXW O15 W5 O16 89.68 7.0 +GXW O15 W5 O19 89.68 7.0 +GXW O15 W5 O20 168.94 8.32 +GXW O15 W5 O21 89.68 7.0 +GXW O16 W5 O19 89.68 7.0 +GXW O16 W5 O20 89.68 7.0 +GXW O16 W5 O21 168.32 7.43 +GXW O19 W5 O20 89.68 7.0 +GXW O19 W5 O21 89.68 7.0 +GXW O20 W5 O21 89.68 7.0 +GXW O20 W6 O22 168.94 8.32 +GXW O20 W6 O23 89.68 7.0 +GXW O20 W6 O24 89.68 7.0 +GXW O20 W6 O25 89.68 7.0 +GXW O20 W6 O9 89.68 7.0 +GXW O22 W6 O23 89.68 7.0 +GXW O22 W6 O24 89.68 7.0 +GXW O22 W6 O25 89.68 7.0 +GXW O22 W6 O9 89.68 7.0 +GXW O23 W6 O24 89.68 7.0 +GXW O23 W6 O25 89.68 7.0 +GXW O23 W6 O9 168.94 8.32 +GXW O24 W6 O25 168.32 7.43 +GXW O24 W6 O9 89.68 7.0 +GXW O25 W6 O9 89.68 7.0 +GXW O22 W7 O24 89.68 7.0 +GXW O22 W7 O26 89.68 7.0 +GXW O22 W7 O27 89.68 7.0 +GXW O22 W7 O28 168.94 8.32 +GXW O22 W7 O4 89.68 7.0 +GXW O24 W7 O26 89.68 7.0 +GXW O24 W7 O27 168.94 8.32 +GXW O24 W7 O28 89.68 7.0 +GXW O24 W7 O4 89.68 7.0 +GXW O26 W7 O27 89.68 7.0 +GXW O26 W7 O28 89.68 7.0 +GXW O26 W7 O4 168.32 7.43 +GXW O27 W7 O28 89.68 7.0 +GXW O27 W7 O4 89.68 7.0 +GXW O28 W7 O4 89.68 7.0 +GXW O28 W8 O29 89.68 7.0 +GXW O28 W8 O3 89.68 7.0 +GXW O28 W8 O30 168.94 8.32 +GXW O28 W8 O31 89.68 7.0 +GXW O28 W8 O32 89.68 7.0 +GXW O29 W8 O3 168.94 8.32 +GXW O29 W8 O30 89.68 7.0 +GXW O29 W8 O31 89.68 7.0 +GXW O29 W8 O32 89.68 7.0 +GXW O3 W8 O30 89.68 7.0 +GXW O3 W8 O31 89.68 7.0 +GXW O3 W8 O32 89.68 7.0 +GXW O30 W8 O31 89.68 7.0 +GXW O30 W8 O32 89.68 7.0 +GXW O31 W8 O32 168.32 7.43 +GXW O12 W9 O17 89.68 7.0 +GXW O12 W9 O30 89.68 7.0 +GXW O12 W9 O32 89.68 7.0 +GXW O12 W9 O33 89.68 7.0 +GXW O12 W9 O34 168.94 8.32 +GXW O17 W9 O30 168.94 8.32 +GXW O17 W9 O32 89.68 7.0 +GXW O17 W9 O33 89.68 7.0 +GXW O17 W9 O34 89.68 7.0 +GXW O30 W9 O32 89.68 7.0 +GXW O30 W9 O33 89.68 7.0 +GXW O30 W9 O34 89.68 7.0 +GXW O32 W9 O33 168.32 7.43 +GXW O32 W9 O34 89.68 7.0 +GXW O33 W9 O34 89.68 7.0 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +GXW chir_1 P1 O24 O32 O6 both +GXW chir_2 P2 O45 O53 O59 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GXW acedrg 311 'dictionary generator' +GXW 'acedrg_database' 12 'data source' +GXW rdkit 2019.09.1 'Chemoinformatics tool' +GXW servalcat 0.4.93 'optimization tool' +GXW metalCoord 0.1.63 'metal coordination analysis' diff --git a/g/GXZ.cif b/g/GXZ.cif new file mode 100644 index 000000000..310197dab --- /dev/null +++ b/g/GXZ.cif @@ -0,0 +1,662 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +GXZ GXZ "Ni(II)-substituted Wells-Dawson" NON-POLYMER 63 63 . + +data_comp_GXZ +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +GXZ W1 W1 W W 11.00 22.984 26.429 16.947 +GXZ W9 W9 W W 11.00 25.952 27.067 16.513 +GXZ W5 W5 W W 10.00 26.669 24.067 19.293 +GXZ W3 W3 W W 10.00 20.808 24.661 18.494 +GXZ W3L W3L W W 10.00 20.849 22.839 16.449 +GXZ W6 W6 W W 11.00 22.715 24.379 20.773 +GXZ W2 W2 W W 11.00 24.525 20.318 18.601 +GXZ W6L W6L W W 11.00 22.801 20.581 16.503 +GXZ W7 W7 W W 11.00 22.198 20.314 20.552 +GXZ W8 W8 W W 11.00 20.426 22.401 20.490 +GXZ W8L W8L W W 11.00 20.465 20.585 18.452 +GXZ W2L W2L W W 11.00 24.477 22.297 20.834 +GXZ W5L W5L W W 11.00 26.717 22.093 17.069 +GXZ W4 W4 W W 10.00 24.891 26.159 19.234 +GXZ W9L W9L W W 11.00 25.998 25.186 14.397 +GXZ W1L W1L W W 11.00 23.025 24.626 14.916 +GXZ NI1 NI1 NI NI 8.00 27.848 24.906 16.588 +GXZ W4L W4L W W 11.00 24.978 22.359 14.960 +GXZ O4 O4 O O -2 24.259 27.423 16.260 +GXZ O3 O3 O O -1 27.997 23.873 20.400 +GXZ O1 O1 O O 0 21.759 23.352 17.845 +GXZ O2 O2 O O -2 21.542 25.326 19.916 +GXZ O5 O5 O O -2 21.360 25.987 17.471 +GXZ O6 O6 O O -2 19.876 24.114 17.128 +GXZ O10 O10 O OP -1 23.431 21.467 17.870 +GXZ O11 O11 O OP -1 21.520 21.502 19.484 +GXZ O12 O12 O O -2 23.781 23.525 21.850 +GXZ O13 O13 O O -2 27.173 22.524 18.684 +GXZ O14 O14 O O -2 26.333 25.604 20.041 +GXZ O15 O15 O O -2 19.767 23.669 19.487 +GXZ O16 O16 O O -2 23.972 25.607 20.634 +GXZ O17 O17 O O -2 26.165 26.891 14.780 +GXZ O18 O18 O O -1 22.290 25.406 22.112 +GXZ O19 O19 O O -1 19.551 25.820 18.817 +GXZ O20 O20 O O -2 23.366 19.454 19.583 +GXZ O21 O21 O O -2 22.429 26.209 15.315 +GXZ O22 O22 O O -1 26.287 28.775 16.489 +GXZ O23 O23 O O -2 25.231 20.943 20.055 +GXZ O24 O24 O O -1 25.462 18.903 18.985 +GXZ O25 O25 O O -2 19.399 21.273 19.647 +GXZ O26 O26 O O -2 21.430 23.428 21.481 +GXZ O27 O27 O O -1 22.331 19.019 21.706 +GXZ O28 O28 O O 0 25.256 24.658 18.432 +GXZ O29 O29 O OP -1 25.764 25.416 16.083 +GXZ O2L O2L O O -2 21.629 21.521 15.637 +GXZ O30 O30 O O -2 26.002 27.088 18.259 +GXZ O31 O31 O OP -1 23.517 24.798 16.590 +GXZ O32 O32 O O -1 22.208 27.987 16.924 +GXZ O33 O33 O O -1 24.959 27.598 20.210 +GXZ O34 O34 O O -2 23.506 26.924 18.525 +GXZ O35 O35 O O -1 19.140 22.768 21.603 +GXZ O36 O36 O O -2 27.665 26.747 16.702 +GXZ O3L O3L O O -1 28.068 20.999 17.160 +GXZ O4L O4L O O -2 24.307 25.457 14.047 +GXZ O5L O5L O O -2 21.407 24.018 15.262 +GXZ O7 O7 O O -2 25.936 20.601 17.587 +GXZ O7L O7L O O -2 25.870 23.365 20.698 +GXZ O8 O8 O O -2 27.989 24.796 18.394 +GXZ O8L O8L O O -2 28.027 23.094 16.474 +GXZ O9 O9 O O -2 20.942 19.459 19.695 +GXZ O9L O9L O O -2 20.918 21.051 21.478 +GXZ P1 P1 P P 0 22.527 22.363 18.739 +GXZ P2 P2 P P 0 24.970 24.445 16.930 +GXZ OAL OAL O OP -1 23.394 23.136 19.750 +GXZ OBL OBL O O -2 23.874 19.434 17.251 +GXZ OCL OCL O O -2 26.426 21.521 15.449 +GXZ OEL OEL O O -2 19.809 21.719 17.299 +GXZ OFL OFL O O -2 24.079 20.888 15.328 +GXZ OGL OGL O O -1 22.427 19.360 15.320 +GXZ OHL OHL O O -1 19.622 22.627 15.233 +GXZ OIL OIL O O -2 23.322 21.198 21.550 +GXZ OJL OJL O O -1 26.365 25.420 12.713 +GXZ OKL OKL O O -1 25.394 21.768 22.215 +GXZ OLL OLL O O -2 21.512 19.744 17.338 +GXZ OML OML O OP -1 25.294 22.985 16.553 +GXZ ONL ONL O O -2 26.086 23.456 14.175 +GXZ OOL OOL O O -1 22.281 24.819 13.355 +GXZ OPL OPL O O -1 25.094 21.558 13.420 +GXZ OQL OQL O O -2 23.594 23.128 14.253 +GXZ ORL ORL O O -1 19.211 19.498 17.929 +GXZ OSL OSL O O -2 27.709 25.019 14.733 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GXZ O4 O +GXZ O3 O +GXZ O1 O(PO3) +GXZ O2 O +GXZ O5 O +GXZ O6 O +GXZ O10 O(PO3) +GXZ O11 O(PO3) +GXZ O12 O +GXZ O13 O +GXZ O14 O +GXZ O15 O +GXZ O16 O +GXZ O17 O +GXZ O18 O +GXZ O19 O +GXZ O20 O +GXZ O21 O +GXZ O22 O +GXZ O23 O +GXZ O24 O +GXZ O25 O +GXZ O26 O +GXZ O27 O +GXZ O28 O(PO3) +GXZ O29 O(PO3) +GXZ O2L O +GXZ O30 O +GXZ O31 O(PO3) +GXZ O32 O +GXZ O33 O +GXZ O34 O +GXZ O35 O +GXZ O36 O +GXZ O3L O +GXZ O4L O +GXZ O5L O +GXZ O7 O +GXZ O7L O +GXZ O8 O +GXZ O8L O +GXZ O9 O +GXZ O9L O +GXZ P1 P(O)4 +GXZ P2 P(O)4 +GXZ OAL O(PO3) +GXZ OBL O +GXZ OCL O +GXZ OEL O +GXZ OFL O +GXZ OGL O +GXZ OHL O +GXZ OIL O +GXZ OJL O +GXZ OKL O +GXZ OLL O +GXZ OML O(PO3) +GXZ ONL O +GXZ OOL O +GXZ OPL O +GXZ OQL O +GXZ ORL O +GXZ OSL O + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +GXZ O4 W1 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O4 W9 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O3 W5 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O1 W3 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O1 W3L SINGLE n 1.74 0.03 1.74 0.03 +GXZ O2 W3 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O2 W6 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O5 W1 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O5 W3 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O6 W3 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O6 W3L SINGLE n 1.74 0.03 1.74 0.03 +GXZ O10 W2 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O10 W6L SINGLE n 1.74 0.03 1.74 0.03 +GXZ O11 W7 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O11 W8 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O11 W8L SINGLE n 1.74 0.03 1.74 0.03 +GXZ O12 W2L SINGLE n 1.74 0.03 1.74 0.03 +GXZ O12 W6 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O13 W5 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O13 W5L SINGLE n 1.74 0.03 1.74 0.03 +GXZ O14 W4 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O14 W5 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O15 W3 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O15 W8 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O16 W4 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O16 W6 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O17 W9 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O17 W9L SINGLE n 1.74 0.03 1.74 0.03 +GXZ O18 W6 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O19 W3 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O20 W2 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O20 W7 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O21 W1 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O21 W1L SINGLE n 1.74 0.03 1.74 0.03 +GXZ O22 W9 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O23 W2 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O23 W2L SINGLE n 1.74 0.03 1.74 0.03 +GXZ O24 W2 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O25 W8 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O25 W8L SINGLE n 1.74 0.03 1.74 0.03 +GXZ O26 W6 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O26 W8 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O27 W7 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O28 W4 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O28 W5 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O29 W9 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O29 W9L SINGLE n 1.74 0.03 1.74 0.03 +GXZ O2L W3L SINGLE n 1.74 0.03 1.74 0.03 +GXZ O2L W6L SINGLE n 1.74 0.03 1.74 0.03 +GXZ O30 W4 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O30 W9 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O31 W1 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O31 W1L SINGLE n 1.74 0.03 1.74 0.03 +GXZ O32 W1 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O33 W4 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O34 W1 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O34 W4 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O35 W8 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O36 W9 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O36 NI1 SINGLE n 1.84 0.05 1.84 0.05 +GXZ O3L W5L SINGLE n 1.74 0.03 1.74 0.03 +GXZ O4L W1L SINGLE n 1.74 0.03 1.74 0.03 +GXZ O4L W9L SINGLE n 1.74 0.03 1.74 0.03 +GXZ O5L W1L SINGLE n 1.74 0.03 1.74 0.03 +GXZ O5L W3L SINGLE n 1.74 0.03 1.74 0.03 +GXZ O7 W2 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O7 W5L SINGLE n 1.74 0.03 1.74 0.03 +GXZ O7L W2L SINGLE n 1.74 0.03 1.74 0.03 +GXZ O7L W5 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O8 W5 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O8 NI1 SINGLE n 1.84 0.05 1.84 0.05 +GXZ O8L W5L SINGLE n 1.74 0.03 1.74 0.03 +GXZ O8L NI1 SINGLE n 1.84 0.05 1.84 0.05 +GXZ O9 W7 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O9 W8L SINGLE n 1.74 0.03 1.74 0.03 +GXZ O9L W7 SINGLE n 1.74 0.03 1.74 0.03 +GXZ O9L W8 SINGLE n 1.74 0.03 1.74 0.03 +GXZ W1L OOL SINGLE n 1.74 0.03 1.74 0.03 +GXZ W1L OQL SINGLE n 1.74 0.03 1.74 0.03 +GXZ W2 OBL SINGLE n 1.74 0.03 1.74 0.03 +GXZ W2L OAL SINGLE n 1.74 0.03 1.74 0.03 +GXZ W2L OIL SINGLE n 1.74 0.03 1.74 0.03 +GXZ W2L OKL SINGLE n 1.74 0.03 1.74 0.03 +GXZ W3L OEL SINGLE n 1.74 0.03 1.74 0.03 +GXZ W3L OHL SINGLE n 1.74 0.03 1.74 0.03 +GXZ W4L OCL SINGLE n 1.74 0.03 1.74 0.03 +GXZ W4L OFL SINGLE n 1.74 0.03 1.74 0.03 +GXZ W4L OML SINGLE n 1.74 0.03 1.74 0.03 +GXZ W4L ONL SINGLE n 1.74 0.03 1.74 0.03 +GXZ W4L OPL SINGLE n 1.74 0.03 1.74 0.03 +GXZ W4L OQL SINGLE n 1.74 0.03 1.74 0.03 +GXZ W5L OCL SINGLE n 1.74 0.03 1.74 0.03 +GXZ W5L OML SINGLE n 1.74 0.03 1.74 0.03 +GXZ W6 OAL SINGLE n 1.74 0.03 1.74 0.03 +GXZ W6L OBL SINGLE n 1.74 0.03 1.74 0.03 +GXZ W6L OFL SINGLE n 1.74 0.03 1.74 0.03 +GXZ W6L OGL SINGLE n 1.74 0.03 1.74 0.03 +GXZ W6L OLL SINGLE n 1.74 0.03 1.74 0.03 +GXZ W7 OIL SINGLE n 1.74 0.03 1.74 0.03 +GXZ W8L OEL SINGLE n 1.74 0.03 1.74 0.03 +GXZ W8L OLL SINGLE n 1.74 0.03 1.74 0.03 +GXZ W8L ORL SINGLE n 1.74 0.03 1.74 0.03 +GXZ W9L OJL SINGLE n 1.74 0.03 1.74 0.03 +GXZ W9L ONL SINGLE n 1.74 0.03 1.74 0.03 +GXZ W9L OSL SINGLE n 1.74 0.03 1.74 0.03 +GXZ NI1 OSL SINGLE n 1.84 0.05 1.84 0.05 +GXZ O1 P1 DOUBLE n 1.538 0.0200 1.538 0.0200 +GXZ O10 P1 SINGLE n 1.538 0.0200 1.538 0.0200 +GXZ O11 P1 SINGLE n 1.538 0.0200 1.538 0.0200 +GXZ O28 P2 DOUBLE n 1.538 0.0200 1.538 0.0200 +GXZ O29 P2 SINGLE n 1.538 0.0200 1.538 0.0200 +GXZ O31 P2 SINGLE n 1.538 0.0200 1.538 0.0200 +GXZ P1 OAL SINGLE n 1.538 0.0200 1.538 0.0200 +GXZ P2 OML SINGLE n 1.538 0.0200 1.538 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +GXZ W1 O4 W9 109.47 5.0 +GXZ W1 O5 W3 109.47 5.0 +GXZ W1 O21 W1L 109.47 5.0 +GXZ W1 O31 P2 109.47 5.0 +GXZ W1 O31 W1L 109.47 5.0 +GXZ W1 O34 W4 109.47 5.0 +GXZ W9 O17 W9L 109.47 5.0 +GXZ W9 O29 P2 109.47 5.0 +GXZ W9 O29 W9L 109.47 5.0 +GXZ W9 O30 W4 109.47 5.0 +GXZ W9 O36 NI1 109.47 5.0 +GXZ W5 O13 W5L 109.47 5.0 +GXZ W5 O14 W4 109.47 5.0 +GXZ W5 O28 P2 109.47 5.0 +GXZ W5 O28 W4 109.47 5.0 +GXZ W5 O7L W2L 109.47 5.0 +GXZ W5 O8 NI1 109.47 5.0 +GXZ W3 O1 P1 109.47 5.0 +GXZ W3 O1 W3L 109.47 5.0 +GXZ W3 O2 W6 109.47 5.0 +GXZ W3 O6 W3L 109.47 5.0 +GXZ W3 O15 W8 109.47 5.0 +GXZ W3L O1 P1 109.47 5.0 +GXZ W3L O2L W6L 109.47 5.0 +GXZ W3L O5L W1L 109.47 5.0 +GXZ W3L OEL W8L 109.47 5.0 +GXZ W6 O12 W2L 109.47 5.0 +GXZ W6 O16 W4 109.47 5.0 +GXZ W6 O26 W8 109.47 5.0 +GXZ W6 OAL P1 109.47 5.0 +GXZ W6 OAL W2L 109.47 5.0 +GXZ W2 O10 P1 109.47 5.0 +GXZ W2 O10 W6L 109.47 5.0 +GXZ W2 O20 W7 109.47 5.0 +GXZ W2 O23 W2L 109.47 5.0 +GXZ W2 O7 W5L 109.47 5.0 +GXZ W2 OBL W6L 109.47 5.0 +GXZ W6L O10 P1 109.47 5.0 +GXZ W6L OFL W4L 109.47 5.0 +GXZ W6L OLL W8L 109.47 5.0 +GXZ W7 O11 P1 109.47 5.0 +GXZ W7 O11 W8 109.47 5.0 +GXZ W7 O11 W8L 109.47 5.0 +GXZ W7 O9 W8L 109.47 5.0 +GXZ W7 O9L W8 109.47 5.0 +GXZ W7 OIL W2L 109.47 5.0 +GXZ W8 O11 P1 109.47 5.0 +GXZ W8 O11 W8L 109.47 5.0 +GXZ W8 O25 W8L 109.47 5.0 +GXZ W8L O11 P1 109.47 5.0 +GXZ W2L OAL P1 109.47 5.0 +GXZ W5L O8L NI1 109.47 5.0 +GXZ W5L OCL W4L 109.47 5.0 +GXZ W5L OML P2 109.47 5.0 +GXZ W5L OML W4L 109.47 5.0 +GXZ W4 O28 P2 109.47 5.0 +GXZ W9L O29 P2 109.47 5.0 +GXZ W9L O4L W1L 109.47 5.0 +GXZ W9L ONL W4L 109.47 5.0 +GXZ W9L OSL NI1 109.47 5.0 +GXZ W1L O31 P2 109.47 5.0 +GXZ W1L OQL W4L 109.47 5.0 +GXZ W4L OML P2 109.47 5.0 +GXZ O1 P1 O10 109.433 3.00 +GXZ O1 P1 O11 109.433 3.00 +GXZ O1 P1 OAL 109.433 3.00 +GXZ O10 P1 O11 109.433 3.00 +GXZ O10 P1 OAL 109.433 3.00 +GXZ O11 P1 OAL 109.433 3.00 +GXZ O28 P2 O29 109.433 3.00 +GXZ O28 P2 O31 109.433 3.00 +GXZ O28 P2 OML 109.433 3.00 +GXZ O29 P2 O31 109.433 3.00 +GXZ O29 P2 OML 109.433 3.00 +GXZ O31 P2 OML 109.433 3.00 +GXZ O36 NI1 O8 90.0 3.69 +GXZ O36 NI1 O8L 179.99 0.02 +GXZ O36 NI1 OSL 90.0 3.69 +GXZ O8 NI1 O8L 90.0 3.69 +GXZ O8 NI1 OSL 179.99 0.02 +GXZ O8L NI1 OSL 90.0 3.69 +GXZ O4 W1 O5 168.94 8.32 +GXZ O4 W1 O21 89.68 7.0 +GXZ O4 W1 O31 89.68 7.0 +GXZ O4 W1 O32 89.68 7.0 +GXZ O4 W1 O34 89.68 7.0 +GXZ O5 W1 O21 89.68 7.0 +GXZ O5 W1 O31 89.68 7.0 +GXZ O5 W1 O32 89.68 7.0 +GXZ O5 W1 O34 89.68 7.0 +GXZ O21 W1 O31 89.68 7.0 +GXZ O21 W1 O32 89.68 7.0 +GXZ O21 W1 O34 168.94 8.32 +GXZ O31 W1 O32 168.32 7.43 +GXZ O31 W1 O34 89.68 7.0 +GXZ O32 W1 O34 89.68 7.0 +GXZ O21 W1L O31 89.68 7.0 +GXZ O21 W1L O4L 89.68 7.0 +GXZ O21 W1L O5L 89.68 7.0 +GXZ O21 W1L OOL 89.68 7.0 +GXZ O21 W1L OQL 168.94 8.32 +GXZ O31 W1L O4L 89.68 7.0 +GXZ O31 W1L O5L 89.68 7.0 +GXZ O31 W1L OOL 168.94 8.32 +GXZ O31 W1L OQL 89.68 7.0 +GXZ O4L W1L O5L 168.32 7.43 +GXZ O4L W1L OOL 89.68 7.0 +GXZ O4L W1L OQL 89.68 7.0 +GXZ O5L W1L OOL 89.68 7.0 +GXZ O5L W1L OQL 89.68 7.0 +GXZ OOL W1L OQL 89.68 7.0 +GXZ O10 W2 O20 89.68 7.0 +GXZ O10 W2 O23 89.68 7.0 +GXZ O10 W2 O24 168.94 8.32 +GXZ O10 W2 O7 89.68 7.0 +GXZ O10 W2 OBL 89.68 7.0 +GXZ O20 W2 O23 89.68 7.0 +GXZ O20 W2 O24 89.68 7.0 +GXZ O20 W2 O7 168.94 8.32 +GXZ O20 W2 OBL 89.68 7.0 +GXZ O23 W2 O24 89.68 7.0 +GXZ O23 W2 O7 89.68 7.0 +GXZ O23 W2 OBL 168.32 7.43 +GXZ O24 W2 O7 89.68 7.0 +GXZ O24 W2 OBL 89.68 7.0 +GXZ O7 W2 OBL 89.68 7.0 +GXZ O12 W2L O23 168.94 8.32 +GXZ O12 W2L O7L 89.68 7.0 +GXZ O12 W2L OAL 89.68 7.0 +GXZ O12 W2L OIL 89.68 7.0 +GXZ O12 W2L OKL 89.68 7.0 +GXZ O23 W2L O7L 89.68 7.0 +GXZ O23 W2L OAL 89.68 7.0 +GXZ O23 W2L OIL 89.68 7.0 +GXZ O23 W2L OKL 89.68 7.0 +GXZ O7L W2L OAL 89.68 7.0 +GXZ O7L W2L OIL 168.94 8.32 +GXZ O7L W2L OKL 89.68 7.0 +GXZ OAL W2L OIL 89.68 7.0 +GXZ OAL W2L OKL 168.32 7.43 +GXZ OIL W2L OKL 89.68 7.0 +GXZ O1 W3 O2 89.68 7.0 +GXZ O1 W3 O5 89.68 7.0 +GXZ O1 W3 O6 89.68 7.0 +GXZ O1 W3 O15 89.68 7.0 +GXZ O1 W3 O19 168.94 8.32 +GXZ O2 W3 O5 89.68 7.0 +GXZ O2 W3 O6 168.94 8.32 +GXZ O2 W3 O15 89.68 7.0 +GXZ O2 W3 O19 89.68 7.0 +GXZ O5 W3 O6 89.68 7.0 +GXZ O5 W3 O15 168.32 7.43 +GXZ O5 W3 O19 89.68 7.0 +GXZ O6 W3 O15 89.68 7.0 +GXZ O6 W3 O19 89.68 7.0 +GXZ O15 W3 O19 89.68 7.0 +GXZ O1 W3L O6 89.68 7.0 +GXZ O1 W3L O2L 89.68 7.0 +GXZ O1 W3L O5L 89.68 7.0 +GXZ O1 W3L OEL 89.68 7.0 +GXZ O1 W3L OHL 168.94 8.32 +GXZ O6 W3L O2L 168.94 8.32 +GXZ O6 W3L O5L 89.68 7.0 +GXZ O6 W3L OEL 89.68 7.0 +GXZ O6 W3L OHL 89.68 7.0 +GXZ O2L W3L O5L 89.68 7.0 +GXZ O2L W3L OEL 89.68 7.0 +GXZ O2L W3L OHL 89.68 7.0 +GXZ O5L W3L OEL 168.32 7.43 +GXZ O5L W3L OHL 89.68 7.0 +GXZ OEL W3L OHL 89.68 7.0 +GXZ O14 W4 O16 89.68 7.0 +GXZ O14 W4 O28 89.68 7.0 +GXZ O14 W4 O30 89.68 7.0 +GXZ O14 W4 O33 89.68 7.0 +GXZ O14 W4 O34 168.94 8.32 +GXZ O16 W4 O28 89.68 7.0 +GXZ O16 W4 O30 168.94 8.32 +GXZ O16 W4 O33 89.68 7.0 +GXZ O16 W4 O34 89.68 7.0 +GXZ O28 W4 O30 89.68 7.0 +GXZ O28 W4 O33 168.32 7.43 +GXZ O28 W4 O34 89.68 7.0 +GXZ O30 W4 O33 89.68 7.0 +GXZ O30 W4 O34 89.68 7.0 +GXZ O33 W4 O34 89.68 7.0 +GXZ OCL W4L OFL 89.68 7.0 +GXZ OCL W4L OML 89.68 7.0 +GXZ OCL W4L ONL 89.68 7.0 +GXZ OCL W4L OPL 89.68 7.0 +GXZ OCL W4L OQL 168.94 8.32 +GXZ OFL W4L OML 89.68 7.0 +GXZ OFL W4L ONL 168.94 8.32 +GXZ OFL W4L OPL 89.68 7.0 +GXZ OFL W4L OQL 89.68 7.0 +GXZ OML W4L ONL 89.68 7.0 +GXZ OML W4L OPL 168.32 7.43 +GXZ OML W4L OQL 89.68 7.0 +GXZ ONL W4L OPL 89.68 7.0 +GXZ ONL W4L OQL 89.68 7.0 +GXZ OPL W4L OQL 89.68 7.0 +GXZ O3 W5 O13 89.68 7.0 +GXZ O3 W5 O14 89.68 7.0 +GXZ O3 W5 O28 168.94 8.32 +GXZ O3 W5 O7L 89.68 7.0 +GXZ O3 W5 O8 89.68 7.0 +GXZ O13 W5 O14 168.94 8.32 +GXZ O13 W5 O28 89.68 7.0 +GXZ O13 W5 O7L 89.68 7.0 +GXZ O13 W5 O8 89.68 7.0 +GXZ O14 W5 O28 89.68 7.0 +GXZ O14 W5 O7L 89.68 7.0 +GXZ O14 W5 O8 89.68 7.0 +GXZ O28 W5 O7L 89.68 7.0 +GXZ O28 W5 O8 89.68 7.0 +GXZ O7L W5 O8 168.32 7.43 +GXZ O13 W5L O3L 89.68 7.0 +GXZ O13 W5L O7 89.68 7.0 +GXZ O13 W5L O8L 89.68 7.0 +GXZ O13 W5L OCL 168.94 8.32 +GXZ O13 W5L OML 89.68 7.0 +GXZ O3L W5L O7 89.68 7.0 +GXZ O3L W5L O8L 89.68 7.0 +GXZ O3L W5L OCL 89.68 7.0 +GXZ O3L W5L OML 168.94 8.32 +GXZ O7 W5L O8L 168.32 7.43 +GXZ O7 W5L OCL 89.68 7.0 +GXZ O7 W5L OML 89.68 7.0 +GXZ O8L W5L OCL 89.68 7.0 +GXZ O8L W5L OML 89.68 7.0 +GXZ OCL W5L OML 89.68 7.0 +GXZ O2 W6 O12 168.94 8.32 +GXZ O2 W6 O16 89.68 7.0 +GXZ O2 W6 O18 89.68 7.0 +GXZ O2 W6 O26 89.68 7.0 +GXZ O2 W6 OAL 89.68 7.0 +GXZ O12 W6 O16 89.68 7.0 +GXZ O12 W6 O18 89.68 7.0 +GXZ O12 W6 O26 89.68 7.0 +GXZ O12 W6 OAL 89.68 7.0 +GXZ O16 W6 O18 89.68 7.0 +GXZ O16 W6 O26 168.94 8.32 +GXZ O16 W6 OAL 89.68 7.0 +GXZ O18 W6 O26 89.68 7.0 +GXZ O18 W6 OAL 168.32 7.43 +GXZ O26 W6 OAL 89.68 7.0 +GXZ O10 W6L O2L 89.68 7.0 +GXZ O10 W6L OBL 89.68 7.0 +GXZ O10 W6L OFL 89.68 7.0 +GXZ O10 W6L OGL 168.94 8.32 +GXZ O10 W6L OLL 89.68 7.0 +GXZ O2L W6L OBL 168.94 8.32 +GXZ O2L W6L OFL 89.68 7.0 +GXZ O2L W6L OGL 89.68 7.0 +GXZ O2L W6L OLL 89.68 7.0 +GXZ OBL W6L OFL 89.68 7.0 +GXZ OBL W6L OGL 89.68 7.0 +GXZ OBL W6L OLL 89.68 7.0 +GXZ OFL W6L OGL 89.68 7.0 +GXZ OFL W6L OLL 168.32 7.43 +GXZ OGL W6L OLL 89.68 7.0 +GXZ O11 W7 O20 89.68 7.0 +GXZ O11 W7 O27 168.94 8.32 +GXZ O11 W7 O9 89.68 7.0 +GXZ O11 W7 O9L 89.68 7.0 +GXZ O11 W7 OIL 89.68 7.0 +GXZ O20 W7 O27 89.68 7.0 +GXZ O20 W7 O9 89.68 7.0 +GXZ O20 W7 O9L 168.94 8.32 +GXZ O20 W7 OIL 89.68 7.0 +GXZ O27 W7 O9 89.68 7.0 +GXZ O27 W7 O9L 89.68 7.0 +GXZ O27 W7 OIL 89.68 7.0 +GXZ O9 W7 O9L 89.68 7.0 +GXZ O9 W7 OIL 168.32 7.43 +GXZ O9L W7 OIL 89.68 7.0 +GXZ O11 W8 O15 89.68 7.0 +GXZ O11 W8 O25 89.68 7.0 +GXZ O11 W8 O26 89.68 7.0 +GXZ O11 W8 O35 168.94 8.32 +GXZ O11 W8 O9L 89.68 7.0 +GXZ O15 W8 O25 89.68 7.0 +GXZ O15 W8 O26 89.68 7.0 +GXZ O15 W8 O35 89.68 7.0 +GXZ O15 W8 O9L 168.94 8.32 +GXZ O25 W8 O26 168.32 7.43 +GXZ O25 W8 O35 89.68 7.0 +GXZ O25 W8 O9L 89.68 7.0 +GXZ O26 W8 O35 89.68 7.0 +GXZ O26 W8 O9L 89.68 7.0 +GXZ O35 W8 O9L 89.68 7.0 +GXZ O11 W8L O25 89.68 7.0 +GXZ O11 W8L O9 89.68 7.0 +GXZ O11 W8L OEL 89.68 7.0 +GXZ O11 W8L OLL 89.68 7.0 +GXZ O11 W8L ORL 168.94 8.32 +GXZ O25 W8L O9 89.68 7.0 +GXZ O25 W8L OEL 89.68 7.0 +GXZ O25 W8L OLL 168.94 8.32 +GXZ O25 W8L ORL 89.68 7.0 +GXZ O9 W8L OEL 168.32 7.43 +GXZ O9 W8L OLL 89.68 7.0 +GXZ O9 W8L ORL 89.68 7.0 +GXZ OEL W8L OLL 89.68 7.0 +GXZ OEL W8L ORL 89.68 7.0 +GXZ OLL W8L ORL 89.68 7.0 +GXZ O4 W9 O17 89.68 7.0 +GXZ O4 W9 O22 89.68 7.0 +GXZ O4 W9 O29 89.68 7.0 +GXZ O4 W9 O30 89.68 7.0 +GXZ O4 W9 O36 168.94 8.32 +GXZ O17 W9 O22 89.68 7.0 +GXZ O17 W9 O29 89.68 7.0 +GXZ O17 W9 O30 168.94 8.32 +GXZ O17 W9 O36 89.68 7.0 +GXZ O22 W9 O29 168.32 7.43 +GXZ O22 W9 O30 89.68 7.0 +GXZ O22 W9 O36 89.68 7.0 +GXZ O29 W9 O30 89.68 7.0 +GXZ O29 W9 O36 89.68 7.0 +GXZ O30 W9 O36 89.68 7.0 +GXZ O17 W9L O29 89.68 7.0 +GXZ O17 W9L O4L 89.68 7.0 +GXZ O17 W9L OJL 89.68 7.0 +GXZ O17 W9L ONL 168.94 8.32 +GXZ O17 W9L OSL 89.68 7.0 +GXZ O29 W9L O4L 89.68 7.0 +GXZ O29 W9L OJL 168.94 8.32 +GXZ O29 W9L ONL 89.68 7.0 +GXZ O29 W9L OSL 89.68 7.0 +GXZ O4L W9L OJL 89.68 7.0 +GXZ O4L W9L ONL 89.68 7.0 +GXZ O4L W9L OSL 168.32 7.43 +GXZ OJL W9L ONL 89.68 7.0 +GXZ OJL W9L OSL 89.68 7.0 +GXZ ONL W9L OSL 89.68 7.0 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +GXZ chir_1 P1 O10 O11 OAL both +GXZ chir_2 P2 O29 O31 OML both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GXZ acedrg 311 'dictionary generator' +GXZ 'acedrg_database' 12 'data source' +GXZ rdkit 2019.09.1 'Chemoinformatics tool' +GXZ servalcat 0.4.93 'optimization tool' +GXZ metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/H1Q.cif b/h/H1Q.cif new file mode 100644 index 000000000..c8964b85f --- /dev/null +++ b/h/H1Q.cif @@ -0,0 +1,351 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +H1Q H1Q "adenosine divanadate" NON-POLYMER 39 26 . + +data_comp_H1Q +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +H1Q V1 V1 V V 9.00 5.206 1.182 -0.047 +H1Q V V V V 7.00 2.663 -0.516 0.150 +H1Q "C1'" C1' C CH1 0 -3.060 -0.925 -0.882 +H1Q "C2'" C2' C CH1 0 -3.301 -2.296 -0.230 +H1Q "C3'" C3' C CH1 0 -1.882 -2.854 -0.028 +H1Q "C4'" C4' C CH1 0 -1.011 -1.602 0.055 +H1Q "C5'" C5' C CH2 0 0.407 -1.708 -0.352 +H1Q O2 O2 O O -1 4.946 1.275 -1.663 +H1Q "O2'" O2' O OH1 0 -4.005 -2.206 0.994 +H1Q O3 O3 O O -1 7.123 1.672 -0.334 +H1Q "O3'" O3' O OH1 0 -1.718 -3.600 1.174 +H1Q O4 O4 O O -1 5.114 2.556 0.845 +H1Q "O4'" O4' O O2 0 -1.661 -0.656 -0.830 +H1Q O5 O5 O O -1 5.614 -0.217 0.704 +H1Q "O5'" O5' O OC -1 1.047 -0.441 -0.141 +H1Q O6 O6 O O -1 2.934 -1.339 1.535 +H1Q O7 O7 O O -1 3.420 -1.265 -1.091 +H1Q O9 O9 O O -2 3.238 1.008 0.307 +H1Q N9 N9 N NR5 0 -3.778 0.178 -0.233 +H1Q C8 C8 C CR15 0 -3.335 1.046 0.734 +H1Q N7 N7 N NRD5 0 -4.234 1.921 1.112 +H1Q C5 C5 C CR56 0 -5.348 1.606 0.348 +H1Q C4 C4 C CR56 0 -5.082 0.534 -0.483 +H1Q N3 N3 N NRD6 0 -5.937 -0.030 -1.353 +H1Q C2 C2 C CR16 0 -7.117 0.580 -1.326 +H1Q N1 N1 N NRD6 0 -7.517 1.617 -0.582 +H1Q C6 C6 C CR6 0 -6.636 2.171 0.287 +H1Q N6 N6 N NH2 0 -7.027 3.204 1.034 +H1Q "H1'" H1' H H 0 -3.342 -0.973 -1.857 +H1Q "H2'" H2' H H 0 -3.797 -2.873 -0.866 +H1Q "H3'" H3' H H 0 -1.627 -3.413 -0.808 +H1Q "H4'" H4' H H 0 -1.018 -1.245 0.977 +H1Q "H5'2" H5'2 H H 0 0.858 -2.406 0.187 +H1Q "H5'1" H5'1 H H 0 0.462 -1.956 -1.309 +H1Q H9 H9 H H 0 -4.821 -2.050 0.856 +H1Q "HO3'" HO3' H H 0 -2.105 -4.344 1.116 +H1Q HO4 HO4 H H 0 4.543 3.097 0.483 +H1Q H8 H8 H H 0 -2.462 1.017 1.088 +H1Q H2 H2 H H 0 -7.768 0.231 -1.917 +H1Q HN61 HN61 H H 0 -7.845 3.522 0.958 +H1Q HN62 HN62 H H 0 -6.466 3.570 1.605 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +H1Q "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +H1Q "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +H1Q "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +H1Q "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +H1Q "C5'" C(C[5]C[5]O[5]H)(H)2(O) +H1Q O2 O +H1Q "O2'" O(C[5]C[5]2H)(H) +H1Q O3 O +H1Q "O3'" O(C[5]C[5]2H)(H) +H1Q O4 O(H) +H1Q "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +H1Q O5 O +H1Q "O5'" O(CC[5]HH) +H1Q O6 O +H1Q O7 O +H1Q O9 O +H1Q N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +H1Q C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +H1Q N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +H1Q C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +H1Q C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +H1Q N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +H1Q C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +H1Q N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +H1Q C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +H1Q N6 N(C[6a]C[5a,6a]N[6a])(H)2 +H1Q "H1'" H(C[5]N[5a]C[5]O[5]) +H1Q "H2'" H(C[5]C[5]2O) +H1Q "H3'" H(C[5]C[5]2O) +H1Q "H4'" H(C[5]C[5]O[5]C) +H1Q "H5'2" H(CC[5]HO) +H1Q "H5'1" H(CC[5]HO) +H1Q H9 H(OC[5]) +H1Q "HO3'" H(OC[5]) +H1Q HO4 H(O) +H1Q H8 H(C[5a]N[5a]2) +H1Q H2 H(C[6a]N[6a]2) +H1Q HN61 H(NC[6a]H) +H1Q HN62 H(NC[6a]H) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +H1Q O3 V1 SINGLE n 2.0 0.04 2.0 0.04 +H1Q O2 V1 SINGLE n 1.64 0.03 1.64 0.03 +H1Q O5 V1 SINGLE n 1.64 0.03 1.64 0.03 +H1Q V1 O4 SINGLE n 1.64 0.03 1.64 0.03 +H1Q V1 O9 SINGLE n 2.0 0.04 2.0 0.04 +H1Q O9 V SINGLE n 1.63 0.04 1.63 0.04 +H1Q O6 V SINGLE n 1.63 0.04 1.63 0.04 +H1Q V O7 SINGLE n 1.63 0.04 1.63 0.04 +H1Q V "O5'" SINGLE n 1.63 0.04 1.63 0.04 +H1Q "C5'" "O5'" SINGLE n 1.432 0.0200 1.432 0.0200 +H1Q "C4'" "C5'" SINGLE n 1.469 0.0200 1.469 0.0200 +H1Q "C4'" "O4'" SINGLE n 1.453 0.0125 1.453 0.0125 +H1Q "C3'" "C4'" SINGLE n 1.527 0.0143 1.527 0.0143 +H1Q "C1'" "O4'" SINGLE n 1.423 0.0100 1.423 0.0100 +H1Q "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 +H1Q "C2'" "C3'" SINGLE n 1.532 0.0103 1.532 0.0103 +H1Q "C1'" "C2'" SINGLE n 1.528 0.0100 1.528 0.0100 +H1Q "C2'" "O2'" SINGLE n 1.412 0.0100 1.412 0.0100 +H1Q "C1'" N9 SINGLE n 1.462 0.0102 1.462 0.0102 +H1Q N9 C8 SINGLE y 1.371 0.0100 1.371 0.0100 +H1Q C8 N7 DOUBLE y 1.311 0.0100 1.311 0.0100 +H1Q N7 C5 SINGLE y 1.388 0.0100 1.388 0.0100 +H1Q C5 C4 DOUBLE y 1.382 0.0100 1.382 0.0100 +H1Q N9 C4 SINGLE y 1.374 0.0101 1.374 0.0101 +H1Q C4 N3 SINGLE y 1.344 0.0100 1.344 0.0100 +H1Q N3 C2 DOUBLE y 1.329 0.0100 1.329 0.0100 +H1Q C2 N1 SINGLE y 1.338 0.0100 1.338 0.0100 +H1Q C5 C6 SINGLE y 1.407 0.0100 1.407 0.0100 +H1Q N1 C6 DOUBLE y 1.355 0.0106 1.355 0.0106 +H1Q C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +H1Q "C1'" "H1'" SINGLE n 1.092 0.0100 1.016 0.0200 +H1Q "C2'" "H2'" SINGLE n 1.092 0.0100 0.991 0.0200 +H1Q "C3'" "H3'" SINGLE n 1.092 0.0100 0.991 0.0200 +H1Q "C4'" "H4'" SINGLE n 1.092 0.0100 0.987 0.0149 +H1Q "C5'" "H5'2" SINGLE n 1.092 0.0100 0.990 0.0173 +H1Q "C5'" "H5'1" SINGLE n 1.092 0.0100 0.990 0.0173 +H1Q "O2'" H9 SINGLE n 0.972 0.0180 0.839 0.0200 +H1Q "O3'" "HO3'" SINGLE n 0.972 0.0180 0.839 0.0200 +H1Q O4 HO4 SINGLE n 0.972 0.0180 0.866 0.0200 +H1Q C8 H8 SINGLE n 1.085 0.0150 0.942 0.0168 +H1Q C2 H2 SINGLE n 1.085 0.0150 0.946 0.0200 +H1Q N6 HN61 SINGLE n 1.013 0.0120 0.880 0.0200 +H1Q N6 HN62 SINGLE n 1.013 0.0120 0.880 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +H1Q V1 O4 HO4 109.47 5.0 +H1Q V1 O9 V 109.47 5.0 +H1Q V "O5'" "C5'" 109.47 5.0 +H1Q "O4'" "C1'" "C2'" 106.114 1.65 +H1Q "O4'" "C1'" N9 108.577 1.50 +H1Q "O4'" "C1'" "H1'" 109.833 2.53 +H1Q "C2'" "C1'" N9 113.380 2.77 +H1Q "C2'" "C1'" "H1'" 109.222 1.50 +H1Q N9 "C1'" "H1'" 109.411 1.50 +H1Q "C3'" "C2'" "C1'" 101.406 1.50 +H1Q "C3'" "C2'" "O2'" 112.677 3.00 +H1Q "C3'" "C2'" "H2'" 110.788 1.91 +H1Q "C1'" "C2'" "O2'" 110.814 3.00 +H1Q "C1'" "C2'" "H2'" 110.342 1.91 +H1Q "O2'" "C2'" "H2'" 110.904 1.50 +H1Q "C4'" "C3'" "O3'" 110.713 3.00 +H1Q "C4'" "C3'" "C2'" 102.593 1.50 +H1Q "C4'" "C3'" "H3'" 110.577 3.00 +H1Q "O3'" "C3'" "C2'" 111.671 3.00 +H1Q "O3'" "C3'" "H3'" 110.541 2.08 +H1Q "C2'" "C3'" "H3'" 110.454 1.85 +H1Q "C5'" "C4'" "O4'" 108.082 2.25 +H1Q "C5'" "C4'" "C3'" 115.656 3.00 +H1Q "C5'" "C4'" "H4'" 107.403 3.00 +H1Q "O4'" "C4'" "C3'" 105.318 1.50 +H1Q "O4'" "C4'" "H4'" 109.120 1.50 +H1Q "C3'" "C4'" "H4'" 109.322 2.54 +H1Q "O5'" "C5'" "C4'" 108.867 3.00 +H1Q "O5'" "C5'" "H5'2" 109.869 2.54 +H1Q "O5'" "C5'" "H5'1" 109.869 2.54 +H1Q "C4'" "C5'" "H5'2" 109.558 1.87 +H1Q "C4'" "C5'" "H5'1" 109.558 1.87 +H1Q "H5'2" "C5'" "H5'1" 108.900 1.50 +H1Q "C2'" "O2'" H9 109.217 3.00 +H1Q "C3'" "O3'" "HO3'" 109.389 3.00 +H1Q "C4'" "O4'" "C1'" 109.502 2.85 +H1Q "C1'" N9 C8 127.072 3.00 +H1Q "C1'" N9 C4 126.969 2.94 +H1Q C8 N9 C4 105.958 1.50 +H1Q N9 C8 N7 113.692 1.50 +H1Q N9 C8 H8 122.949 1.50 +H1Q N7 C8 H8 123.359 1.50 +H1Q C8 N7 C5 103.906 1.50 +H1Q N7 C5 C4 110.646 1.50 +H1Q N7 C5 C6 131.998 1.50 +H1Q C4 C5 C6 117.356 1.50 +H1Q C5 C4 N9 105.797 1.50 +H1Q C5 C4 N3 126.355 1.50 +H1Q N9 C4 N3 127.848 1.50 +H1Q C4 N3 C2 111.101 1.50 +H1Q N3 C2 N1 129.210 1.50 +H1Q N3 C2 H2 115.427 1.50 +H1Q N1 C2 H2 115.363 1.50 +H1Q C2 N1 C6 118.603 1.50 +H1Q C5 C6 N1 117.375 1.50 +H1Q C5 C6 N6 123.773 1.50 +H1Q N1 C6 N6 118.852 1.50 +H1Q C6 N6 HN61 119.818 3.00 +H1Q C6 N6 HN62 119.818 3.00 +H1Q HN61 N6 HN62 120.363 3.00 +H1Q O9 V O6 109.44 2.65 +H1Q O9 V O7 109.44 2.65 +H1Q O9 V "O5'" 109.44 2.65 +H1Q O6 V O7 109.44 2.65 +H1Q O6 V "O5'" 109.44 2.65 +H1Q O7 V "O5'" 109.44 2.65 +H1Q O3 V1 O2 90.48 6.02 +H1Q O3 V1 O5 90.48 6.02 +H1Q O3 V1 O4 90.48 6.02 +H1Q O3 V1 O9 165.06 6.07 +H1Q O2 V1 O5 119.94 9.23 +H1Q O2 V1 O4 119.94 9.23 +H1Q O2 V1 O9 90.48 6.02 +H1Q O5 V1 O4 119.94 9.23 +H1Q O5 V1 O9 90.48 6.02 +H1Q O4 V1 O9 90.48 6.02 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +H1Q sp3_sp3_1 "O4'" "C1'" "C2'" "O2'" -60.000 10.0 3 +H1Q sp3_sp3_2 "C2'" "C1'" "O4'" "C4'" 60.000 10.0 3 +H1Q sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 20.0 6 +H1Q const_0 N7 C8 N9 "C1'" 180.000 0.0 1 +H1Q const_1 C5 C4 N9 "C1'" 180.000 0.0 1 +H1Q const_2 N9 C8 N7 C5 0.000 0.0 1 +H1Q const_3 C4 C5 N7 C8 0.000 0.0 1 +H1Q const_4 N9 C4 C5 N7 0.000 0.0 1 +H1Q const_5 N7 C5 C6 N6 0.000 0.0 1 +H1Q sp3_sp3_3 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +H1Q sp3_sp3_4 "C3'" "C2'" "O2'" H9 180.000 10.0 3 +H1Q const_6 C5 C4 N3 C2 0.000 0.0 1 +H1Q const_7 N1 C2 N3 C4 0.000 0.0 1 +H1Q const_8 N3 C2 N1 C6 0.000 0.0 1 +H1Q const_9 N6 C6 N1 C2 180.000 0.0 1 +H1Q sp2_sp2_1 C5 C6 N6 HN61 180.000 5.0 2 +H1Q sp3_sp3_5 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +H1Q sp3_sp3_6 "C4'" "C3'" "O3'" "HO3'" 180.000 10.0 3 +H1Q sp3_sp3_7 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 +H1Q sp3_sp3_8 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +H1Q chir_1 "C1'" "O4'" N9 "C2'" positive +H1Q chir_2 "C2'" "O2'" "C1'" "C3'" negative +H1Q chir_3 "C3'" "O3'" "C4'" "C2'" positive +H1Q chir_4 "C4'" "O4'" "C3'" "C5'" negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +H1Q plan-1 "C1'" 0.020 +H1Q plan-1 C4 0.020 +H1Q plan-1 C5 0.020 +H1Q plan-1 C6 0.020 +H1Q plan-1 C8 0.020 +H1Q plan-1 H8 0.020 +H1Q plan-1 N3 0.020 +H1Q plan-1 N7 0.020 +H1Q plan-1 N9 0.020 +H1Q plan-2 C2 0.020 +H1Q plan-2 C4 0.020 +H1Q plan-2 C5 0.020 +H1Q plan-2 C6 0.020 +H1Q plan-2 H2 0.020 +H1Q plan-2 N1 0.020 +H1Q plan-2 N3 0.020 +H1Q plan-2 N6 0.020 +H1Q plan-2 N7 0.020 +H1Q plan-2 N9 0.020 +H1Q plan-3 C6 0.020 +H1Q plan-3 HN61 0.020 +H1Q plan-3 HN62 0.020 +H1Q plan-3 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +H1Q ring-1 C1' NO +H1Q ring-1 C2' NO +H1Q ring-1 C3' NO +H1Q ring-1 C4' NO +H1Q ring-1 O4' NO +H1Q ring-2 N9 YES +H1Q ring-2 C8 YES +H1Q ring-2 N7 YES +H1Q ring-2 C5 YES +H1Q ring-2 C4 YES +H1Q ring-3 C5 YES +H1Q ring-3 C4 YES +H1Q ring-3 N3 YES +H1Q ring-3 C2 YES +H1Q ring-3 N1 YES +H1Q ring-3 C6 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +H1Q acedrg 311 'dictionary generator' +H1Q 'acedrg_database' 12 'data source' +H1Q rdkit 2019.09.1 'Chemoinformatics tool' +H1Q servalcat 0.4.93 'optimization tool' +H1Q metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/H1T.cif b/h/H1T.cif new file mode 100644 index 000000000..ed0564e24 --- /dev/null +++ b/h/H1T.cif @@ -0,0 +1,141 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +H1T H1T . NON-POLYMER 20 0 . + +data_comp_H1T +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +H1T O10 O10 O O -1 -62.001 -42.784 3.261 +H1T O11 O11 O O -1 -65.731 -45.326 4.001 +H1T O12 O12 O O -1 -60.823 -47.105 -0.114 +H1T O13 O13 O O -1 -63.904 -40.987 3.747 +H1T O15 O15 O O -2.00 -63.357 -47.887 0.114 +H1T O14 O14 O O -1 -66.351 -44.857 1.455 +H1T O01 O01 O O -1 -61.813 -43.112 8.981 +H1T O02 O02 O O -1 -61.003 -44.876 10.616 +H1T O03 O03 O O -1 -63.526 -44.588 10.714 +H1T O04 O04 O O -1 -62.304 -45.863 8.493 +H1T O05 O05 O O -1 -65.902 -45.936 9.381 +H1T O06 O06 O O -1 -64.777 -46.224 6.744 +H1T O07 O07 O O -2.00 -64.134 -43.913 8.340 +H1T O08 O08 O O -1 -61.393 -49.679 0.250 +H1T O09 O09 O O -1 -65.908 -47.912 1.454 +H1T O16 O16 O O -2.00 -63.971 -45.872 2.080 +H1T O17 O17 O O -2.00 -63.753 -43.196 5.223 +H1T O18 O18 O O -2.00 -64.539 -43.343 2.684 +H1T O19 O19 O O -1 -61.751 -47.943 2.236 +H1T O20 O20 O O -2.00 -65.659 -41.373 7.073 +H1T V07 V07 V V 0.00 -65.590 -44.954 7.833 +H1T V02 V02 V V 0.00 -61.831 -48.154 0.622 +H1T V03 V03 V V 0.00 -64.730 -46.739 0.620 +H1T V04 V04 V V 0.00 -63.549 -42.578 3.729 +H1T V05 V05 V V 0.00 -65.148 -44.849 2.555 +H1T V06 V06 V V 0.00 -64.509 -42.823 6.880 +H1T V01 V01 V V 0.00 -62.549 -44.518 9.399 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +H1T O10 V04 SING 1.63 0.04 1.63 0.04 +H1T O11 V05 SING 1.63 0.04 1.63 0.04 +H1T O12 V02 SING 1.63 0.04 1.63 0.04 +H1T O13 V04 SING 1.63 0.04 1.63 0.04 +H1T O15 V02 SING 1.63 0.04 1.63 0.04 +H1T O15 V03 SING 1.86 0.19 1.86 0.19 +H1T O14 V05 SING 1.63 0.04 1.63 0.04 +H1T O01 V01 SING 1.64 0.03 1.64 0.03 +H1T O02 V01 SING 2.0 0.04 2.0 0.04 +H1T O03 V01 SING 1.64 0.03 1.64 0.03 +H1T O04 V01 SING 1.64 0.03 1.64 0.03 +H1T O05 V07 SING 1.86 0.19 1.86 0.19 +H1T O06 V07 SING 1.86 0.19 1.86 0.19 +H1T O07 V07 SING 1.86 0.19 1.86 0.19 +H1T O07 V06 SING 1.86 0.19 1.86 0.19 +H1T O07 V01 SING 2.0 0.04 2.0 0.04 +H1T O08 V02 SING 1.63 0.04 1.63 0.04 +H1T O09 V03 SING 1.86 0.19 1.86 0.19 +H1T O16 V03 SING 1.86 0.19 1.86 0.19 +H1T O16 V05 SING 1.63 0.04 1.63 0.04 +H1T O17 V04 SING 1.63 0.04 1.63 0.04 +H1T O17 V06 SING 1.86 0.19 1.86 0.19 +H1T O18 V04 SING 1.63 0.04 1.63 0.04 +H1T O18 V05 SING 1.63 0.04 1.63 0.04 +H1T O19 V02 SING 1.63 0.04 1.63 0.04 +H1T O20 V06 DOUB 1.86 0.19 1.86 0.19 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +H1T acedrg 311 'dictionary generator' +H1T 'acedrg_database' 12 'data source' +H1T rdkit 2019.09.1 'Chemoinformatics tool' +H1T metalCoord 0.1.63 'metal coordination analysis' +H1T servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +H1T O01 V01 O02 90.48 6.02 +H1T O01 V01 O03 119.94 9.23 +H1T O01 V01 O04 119.94 9.23 +H1T O01 V01 O07 90.48 6.02 +H1T O02 V01 O03 90.48 6.02 +H1T O02 V01 O04 90.48 6.02 +H1T O02 V01 O07 165.06 6.07 +H1T O03 V01 O04 119.94 9.23 +H1T O03 V01 O07 90.48 6.02 +H1T O04 V01 O07 90.48 6.02 +H1T O12 V02 O15 109.44 2.65 +H1T O12 V02 O08 109.44 2.65 +H1T O12 V02 O19 109.44 2.65 +H1T O15 V02 O08 109.44 2.65 +H1T O15 V02 O19 109.44 2.65 +H1T O08 V02 O19 109.44 2.65 +H1T O15 V03 O09 101.54 5.0 +H1T O15 V03 O16 101.53 5.0 +H1T O09 V03 O16 101.54 5.0 +H1T O10 V04 O13 109.44 2.65 +H1T O10 V04 O17 109.44 2.65 +H1T O10 V04 O18 109.44 2.65 +H1T O13 V04 O17 109.44 2.65 +H1T O13 V04 O18 109.44 2.65 +H1T O17 V04 O18 109.44 2.65 +H1T O11 V05 O14 109.44 2.65 +H1T O11 V05 O16 109.44 2.65 +H1T O11 V05 O18 109.44 2.65 +H1T O14 V05 O16 109.44 2.65 +H1T O14 V05 O18 109.44 2.65 +H1T O16 V05 O18 109.44 2.65 +H1T O07 V06 O17 120.0 5.0 +H1T O07 V06 O20 120.0 5.0 +H1T O17 V06 O20 120.0 5.0 +H1T O05 V07 O06 101.54 5.0 +H1T O05 V07 O07 101.54 5.0 +H1T O06 V07 O07 101.53 5.0 diff --git a/h/H1W.cif b/h/H1W.cif new file mode 100644 index 000000000..c438c813f --- /dev/null +++ b/h/H1W.cif @@ -0,0 +1,103 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +H1W H1W pentakis(oxidanyl)vanadium NON-POLYMER 10 5 . + +data_comp_H1W +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +H1W V01 V01 V V 5.00 -35.096 -26.639 -6.908 +H1W O09 O09 O O -1 -34.422 -27.407 -8.165 +H1W O10 O10 O O -1 -36.411 -26.284 -7.790 +H1W O11 O11 O O -1 -33.688 -27.350 -5.777 +H1W O12 O12 O O -1 -34.148 -25.390 -7.339 +H1W O15 O15 O O -1 -35.627 -25.780 -5.639 +H1W H1 H1 H H 0 -34.865 -28.131 -8.332 +H1W H2 H2 H H 0 -37.075 -26.773 -7.527 +H1W H3 H3 H H 0 -34.033 -27.654 -5.043 +H1W H4 H4 H H 0 -34.608 -24.694 -7.574 +H1W H5 H5 H H 0 -36.341 -26.151 -5.318 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +H1W O09 O(H) +H1W O10 O(H) +H1W O11 O(H) +H1W O12 O(H) +H1W O15 O(H) +H1W H1 H(O) +H1W H2 H(O) +H1W H3 H(O) +H1W H4 H(O) +H1W H5 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +H1W O10 V01 SINGLE n 1.62 0.03 1.62 0.03 +H1W O09 V01 SINGLE n 1.62 0.03 1.62 0.03 +H1W O12 V01 SINGLE n 1.62 0.03 1.62 0.03 +H1W V01 O11 SINGLE n 1.94 0.15 1.94 0.15 +H1W V01 O15 SINGLE n 1.62 0.03 1.62 0.03 +H1W O09 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +H1W O10 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +H1W O11 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +H1W O12 H4 SINGLE n 0.972 0.0180 0.866 0.0200 +H1W O15 H5 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +H1W V01 O10 H2 109.47 5.0 +H1W V01 O09 H1 109.47 5.0 +H1W V01 O12 H4 109.47 5.0 +H1W V01 O11 H3 109.47 5.0 +H1W V01 O15 H5 109.47 5.0 +H1W O09 V01 O10 89.65 7.99 +H1W O09 V01 O11 89.65 7.99 +H1W O09 V01 O15 167.61 8.93 +H1W O09 V01 O12 89.65 7.99 +H1W O10 V01 O11 168.53 10.06 +H1W O10 V01 O15 89.65 7.99 +H1W O10 V01 O12 89.65 7.99 +H1W O11 V01 O15 89.65 7.99 +H1W O11 V01 O12 89.65 7.99 +H1W O15 V01 O12 89.65 7.99 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +H1W acedrg 311 'dictionary generator' +H1W 'acedrg_database' 12 'data source' +H1W rdkit 2019.09.1 'Chemoinformatics tool' +H1W servalcat 0.4.93 'optimization tool' +H1W metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/H57.cif b/h/H57.cif new file mode 100644 index 000000000..10f4f078c --- /dev/null +++ b/h/H57.cif @@ -0,0 +1,440 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +H57 H57 (3alpha)-[({2-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]ethyl}amino)methyl]ferrocene NON-POLYMER 48 22 . + +data_comp_H57 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +H57 FE FE FE FE 2.00 35.029 10.098 60.535 +H57 OAP OAP O OH1 0 29.275 4.202 53.517 +H57 CAC CAC C CH1 0 29.308 3.874 54.904 +H57 CAB CAB C CH1 0 28.231 4.557 55.767 +H57 CAO CAO C CH3 0 26.806 4.624 55.238 +H57 NAA NAA N N31 0 28.777 5.919 55.952 +H57 CAE CAE C CH1 0 30.258 5.832 55.984 +H57 CAD CAD C CH1 0 30.594 4.384 55.567 +H57 OAQ OAQ O OH1 0 31.707 4.328 54.680 +H57 CAF CAF C CH2 0 30.853 6.273 57.326 +H57 CAG CAG C CH2 0 30.733 7.762 57.666 +H57 NAH NAH N N31 0 31.570 8.120 58.866 +H57 CAN CAN C CH2 0 32.922 8.680 58.673 +H57 CAJ CAJ C CR5 0 33.213 9.726 59.701 +H57 CAK CAK C CR15 0 33.149 9.554 61.089 +H57 CAL CAL C CR15 0 33.504 10.782 61.705 +H57 CAM CAM C CR15 -1 33.785 11.709 60.679 +H57 CAI CAI C CR15 0 33.602 11.045 59.439 +H57 CBJ CBJ C CR15 0 36.358 8.778 59.729 +H57 CBI CBI C CR15 0 36.305 8.625 61.133 +H57 CBM CBM C CR15 0 36.669 9.856 61.721 +H57 CBL CBL C CR15 -1 36.947 10.771 60.681 +H57 CBK CBK C CR15 0 36.755 10.105 59.450 +H57 H1 H1 H H 0 28.714 3.716 53.124 +H57 H2 H2 H H 0 29.251 2.891 55.010 +H57 H3 H3 H H 0 28.195 4.115 56.656 +H57 H4 H4 H H 0 26.241 5.084 55.884 +H57 H5 H5 H H 0 26.467 3.723 55.098 +H57 H6 H6 H H 0 26.793 5.110 54.395 +H57 H7 H7 H H 0 28.395 6.324 56.657 +H57 H9 H9 H H 0 30.587 6.443 55.276 +H57 H10 H10 H H 0 30.796 3.826 56.365 +H57 H11 H11 H H 0 32.418 4.471 55.108 +H57 H12 H12 H H 0 31.797 6.034 57.341 +H57 H251 H251 H H 0 30.411 5.762 58.028 +H57 H13 H13 H H 0 29.795 7.970 57.856 +H57 H26 H26 H H 0 31.009 8.298 56.892 +H57 H14 H14 H H 0 31.648 7.423 59.421 +H57 H15 H15 H H 0 33.000 9.071 57.785 +H57 H16 H16 H H 0 33.579 7.965 58.740 +H57 H17 H17 H H 0 32.912 8.755 61.529 +H57 H18 H18 H H 0 33.541 10.949 62.631 +H57 H19 H19 H H 0 34.044 12.606 60.796 +H57 H20 H20 H H 0 33.721 11.418 58.581 +H57 H21 H21 H H 0 36.162 8.114 59.092 +H57 H22 H22 H H 0 36.068 7.840 61.594 +H57 H23 H23 H H 0 36.718 10.036 62.643 +H57 H24 H24 H H 0 37.214 11.667 60.789 +H57 H25 H25 H H 0 36.870 10.479 58.594 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +H57 OAP O(C[5]C[5]2H)(H) +H57 CAC C[5](C[5]C[5]HO)(C[5]N[5]CH)(OH)(H){1|C<4>,2|H<1>} +H57 CAB C[5](C[5]C[5]HO)(N[5]C[5]H)(CH3)(H){1|C<4>,1|O<2>,2|H<1>} +H57 CAO C(C[5]C[5]N[5]H)(H)3 +H57 NAA N[5](C[5]C[5]CH)2(H){2|H<1>,2|O<2>} +H57 CAE C[5](C[5]C[5]HO)(N[5]C[5]H)(CCHH)(H){1|C<4>,1|O<2>,2|H<1>} +H57 CAD C[5](C[5]C[5]HO)(C[5]N[5]CH)(OH)(H){1|C<4>,2|H<1>} +H57 OAQ O(C[5]C[5]2H)(H) +H57 CAF C(C[5]C[5]N[5]H)(CHHN)(H)2 +H57 CAG C(CC[5]HH)(NCH)(H)2 +H57 NAH N(CC[5a]HH)(CCHH)(H) +H57 CAN C(C[5a]C[5a]2)(NCH)(H)2 +H57 CAJ C[5a](C[5a]C[5a]H)2(CHHN){2|H<1>} +H57 CAK C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +H57 CAL C[5a](C[5a]C[5a]H)2(H){1|C<4>,1|H<1>} +H57 CAM C[5a](C[5a]C[5a]H)2(H){1|C<4>,1|H<1>} +H57 CAI C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +H57 CBJ C[5a](C[5a]C[5a]H)2(H){2|H<1>} +H57 CBI C[5a](C[5a]C[5a]H)2(H){2|H<1>} +H57 CBM C[5a](C[5a]C[5a]H)2(H){2|H<1>} +H57 CBL C[5a](C[5a]C[5a]H)2(H){2|H<1>} +H57 CBK C[5a](C[5a]C[5a]H)2(H){2|H<1>} +H57 H1 H(OC[5]) +H57 H2 H(C[5]C[5]2O) +H57 H3 H(C[5]C[5]N[5]C) +H57 H4 H(CC[5]HH) +H57 H5 H(CC[5]HH) +H57 H6 H(CC[5]HH) +H57 H7 H(N[5]C[5]2) +H57 H9 H(C[5]C[5]N[5]C) +H57 H10 H(C[5]C[5]2O) +H57 H11 H(OC[5]) +H57 H12 H(CC[5]CH) +H57 H251 H(CC[5]CH) +H57 H13 H(CCHN) +H57 H26 H(CCHN) +H57 H14 H(NCC) +H57 H15 H(CC[5a]HN) +H57 H16 H(CC[5a]HN) +H57 H17 H(C[5a]C[5a]2) +H57 H18 H(C[5a]C[5a]2) +H57 H19 H(C[5a]C[5a]2) +H57 H20 H(C[5a]C[5a]2) +H57 H21 H(C[5a]C[5a]2) +H57 H22 H(C[5a]C[5a]2) +H57 H23 H(C[5a]C[5a]2) +H57 H24 H(C[5a]C[5a]2) +H57 H25 H(C[5a]C[5a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +H57 CBI FE SINGLE n 2.04 0.02 2.04 0.02 +H57 CBJ FE SINGLE n 2.04 0.02 2.04 0.02 +H57 CBK FE SINGLE n 2.04 0.02 2.04 0.02 +H57 CBL FE SINGLE n 2.04 0.02 2.04 0.02 +H57 CBM FE SINGLE n 2.04 0.02 2.04 0.02 +H57 FE CAI SINGLE n 2.04 0.02 2.04 0.02 +H57 FE CAJ SINGLE n 2.04 0.02 2.04 0.02 +H57 FE CAK SINGLE n 2.04 0.02 2.04 0.02 +H57 FE CAL SINGLE n 2.04 0.02 2.04 0.02 +H57 FE CAM SINGLE n 2.04 0.02 2.04 0.02 +H57 OAP CAC SINGLE n 1.422 0.0100 1.422 0.0100 +H57 CAC CAD SINGLE n 1.531 0.0122 1.531 0.0122 +H57 CAC CAB SINGLE n 1.533 0.0123 1.533 0.0123 +H57 CAB NAA SINGLE n 1.475 0.0100 1.475 0.0100 +H57 CAB CAO SINGLE n 1.515 0.0165 1.515 0.0165 +H57 NAA CAE SINGLE n 1.475 0.0100 1.475 0.0100 +H57 CAE CAF SINGLE n 1.523 0.0104 1.523 0.0104 +H57 CAE CAD SINGLE n 1.535 0.0117 1.535 0.0117 +H57 CAD OAQ SINGLE n 1.422 0.0100 1.422 0.0100 +H57 CAF CAG SINGLE n 1.510 0.0200 1.510 0.0200 +H57 CAG NAH SINGLE n 1.474 0.0200 1.474 0.0200 +H57 NAH CAN SINGLE n 1.466 0.0141 1.466 0.0141 +H57 CAN CAJ SINGLE n 1.495 0.0100 1.495 0.0100 +H57 CAJ CAK SINGLE y 1.383 0.0200 1.383 0.0200 +H57 CAK CAL DOUBLE y 1.423 0.0200 1.423 0.0200 +H57 CAL CAM SINGLE y 1.411 0.0182 1.411 0.0182 +H57 CAJ CAI DOUBLE y 1.383 0.0200 1.383 0.0200 +H57 CAM CAI SINGLE y 1.423 0.0200 1.423 0.0200 +H57 CBJ CBI SINGLE y 1.411 0.0182 1.411 0.0182 +H57 CBI CBM DOUBLE y 1.411 0.0182 1.411 0.0182 +H57 CBM CBL SINGLE y 1.411 0.0182 1.411 0.0182 +H57 CBL CBK SINGLE y 1.411 0.0182 1.411 0.0182 +H57 CBJ CBK DOUBLE y 1.411 0.0182 1.411 0.0182 +H57 OAP H1 SINGLE n 0.972 0.0180 0.839 0.0200 +H57 CAC H2 SINGLE n 1.092 0.0100 0.990 0.0188 +H57 CAB H3 SINGLE n 1.092 0.0100 0.991 0.0163 +H57 CAO H4 SINGLE n 1.092 0.0100 0.973 0.0102 +H57 CAO H5 SINGLE n 1.092 0.0100 0.973 0.0102 +H57 CAO H6 SINGLE n 1.092 0.0100 0.973 0.0102 +H57 NAA H7 SINGLE n 1.018 0.0520 0.891 0.0200 +H57 CAE H9 SINGLE n 1.092 0.0100 0.991 0.0163 +H57 CAD H10 SINGLE n 1.092 0.0100 0.990 0.0188 +H57 OAQ H11 SINGLE n 0.972 0.0180 0.839 0.0200 +H57 CAF H12 SINGLE n 1.092 0.0100 0.974 0.0100 +H57 CAF H251 SINGLE n 1.092 0.0100 0.974 0.0100 +H57 CAG H13 SINGLE n 1.092 0.0100 0.979 0.0178 +H57 CAG H26 SINGLE n 1.092 0.0100 0.979 0.0178 +H57 NAH H14 SINGLE n 1.018 0.0520 0.885 0.0200 +H57 CAN H15 SINGLE n 1.092 0.0100 0.973 0.0100 +H57 CAN H16 SINGLE n 1.092 0.0100 0.973 0.0100 +H57 CAK H17 SINGLE n 1.085 0.0150 0.943 0.0157 +H57 CAL H18 SINGLE n 1.085 0.0150 0.941 0.0156 +H57 CAM H19 SINGLE n 1.085 0.0150 0.941 0.0156 +H57 CAI H20 SINGLE n 1.085 0.0150 0.943 0.0157 +H57 CBJ H21 SINGLE n 1.085 0.0150 0.941 0.0156 +H57 CBI H22 SINGLE n 1.085 0.0150 0.941 0.0156 +H57 CBM H23 SINGLE n 1.085 0.0150 0.941 0.0156 +H57 CBL H24 SINGLE n 1.085 0.0150 0.941 0.0156 +H57 CBK H25 SINGLE n 1.085 0.0150 0.941 0.0156 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +H57 CAC OAP H1 108.554 2.58 +H57 OAP CAC CAD 111.626 3.00 +H57 OAP CAC CAB 111.517 3.00 +H57 OAP CAC H2 110.154 2.50 +H57 CAD CAC CAB 103.422 3.00 +H57 CAD CAC H2 109.597 1.50 +H57 CAB CAC H2 110.222 1.62 +H57 CAC CAB NAA 103.539 3.00 +H57 CAC CAB CAO 116.198 3.00 +H57 CAC CAB H3 109.475 1.67 +H57 NAA CAB CAO 110.874 1.50 +H57 NAA CAB H3 109.010 2.86 +H57 CAO CAB H3 109.027 1.85 +H57 CAB CAO H4 109.563 1.50 +H57 CAB CAO H5 109.563 1.50 +H57 CAB CAO H6 109.563 1.50 +H57 H4 CAO H5 109.384 1.50 +H57 H4 CAO H6 109.384 1.50 +H57 H5 CAO H6 109.384 1.50 +H57 CAB NAA CAE 106.439 1.50 +H57 CAB NAA H7 112.222 3.00 +H57 CAE NAA H7 112.222 3.00 +H57 NAA CAE CAF 111.789 1.50 +H57 NAA CAE CAD 103.539 3.00 +H57 NAA CAE H9 109.010 2.86 +H57 CAF CAE CAD 114.618 1.50 +H57 CAF CAE H9 109.331 1.50 +H57 CAD CAE H9 109.475 1.67 +H57 CAC CAD CAE 104.257 1.50 +H57 CAC CAD OAQ 111.626 3.00 +H57 CAC CAD H10 109.597 1.50 +H57 CAE CAD OAQ 111.517 3.00 +H57 CAE CAD H10 110.222 1.62 +H57 OAQ CAD H10 110.154 2.50 +H57 CAD OAQ H11 108.554 2.58 +H57 CAE CAF CAG 113.970 3.00 +H57 CAE CAF H12 108.878 2.40 +H57 CAE CAF H251 108.878 2.40 +H57 CAG CAF H12 108.852 1.50 +H57 CAG CAF H251 108.852 1.50 +H57 H12 CAF H251 107.872 1.50 +H57 CAF CAG NAH 109.274 1.50 +H57 CAF CAG H13 109.131 1.50 +H57 CAF CAG H26 109.131 1.50 +H57 NAH CAG H13 109.328 1.50 +H57 NAH CAG H26 109.328 1.50 +H57 H13 CAG H26 108.057 1.50 +H57 CAG NAH CAN 112.626 3.00 +H57 CAG NAH H14 108.653 3.00 +H57 CAN NAH H14 108.338 3.00 +H57 NAH CAN CAJ 111.916 3.00 +H57 NAH CAN H15 109.441 1.50 +H57 NAH CAN H16 109.441 1.50 +H57 CAJ CAN H15 109.751 1.50 +H57 CAJ CAN H16 109.751 1.50 +H57 H15 CAN H16 107.914 1.50 +H57 CAN CAJ CAK 126.210 1.50 +H57 CAN CAJ CAI 126.210 1.50 +H57 CAK CAJ CAI 107.579 1.50 +H57 CAJ CAK CAL 108.227 1.50 +H57 CAJ CAK H17 125.345 2.86 +H57 CAL CAK H17 126.428 2.30 +H57 CAK CAL CAM 107.983 1.50 +H57 CAK CAL H18 126.008 2.30 +H57 CAM CAL H18 126.008 2.30 +H57 CAL CAM CAI 107.983 1.50 +H57 CAL CAM H19 126.008 2.30 +H57 CAI CAM H19 126.008 2.30 +H57 CAJ CAI CAM 108.227 1.50 +H57 CAJ CAI H20 125.345 2.86 +H57 CAM CAI H20 126.428 2.30 +H57 CBI CBJ CBK 108.000 1.50 +H57 CBI CBJ H21 126.000 2.30 +H57 CBK CBJ H21 126.000 2.30 +H57 CBJ CBI CBM 108.000 1.50 +H57 CBJ CBI H22 126.000 2.30 +H57 CBM CBI H22 126.000 2.30 +H57 CBI CBM CBL 108.000 1.50 +H57 CBI CBM H23 126.000 2.30 +H57 CBL CBM H23 126.000 2.30 +H57 CBM CBL CBK 108.000 1.50 +H57 CBM CBL H24 126.000 2.30 +H57 CBK CBL H24 126.000 2.30 +H57 CBL CBK CBJ 108.000 1.50 +H57 CBL CBK H25 126.000 2.30 +H57 CBJ CBK H25 126.000 2.30 +H57 CAL FE CAM 40.59 0.77 +H57 CAL FE CAI 68.27 0.86 +H57 CAL FE CBI 123.29 5.68 +H57 CAL FE CBM 108.22 2.67 +H57 CAL FE CBL 123.29 5.68 +H57 CAL FE CBK 158.82 7.44 +H57 CAL FE CAJ 68.27 0.86 +H57 CAL FE CAK 40.59 0.77 +H57 CAL FE CBJ 158.82 7.44 +H57 CAM FE CAI 40.59 0.77 +H57 CAM FE CBI 158.82 7.44 +H57 CAM FE CBM 123.29 5.68 +H57 CAM FE CBL 108.22 2.67 +H57 CAM FE CBK 123.29 5.68 +H57 CAM FE CAJ 68.27 0.86 +H57 CAM FE CAK 68.27 0.86 +H57 CAM FE CBJ 158.82 7.44 +H57 CAI FE CBI 158.82 7.44 +H57 CAI FE CBM 158.82 7.44 +H57 CAI FE CBL 123.29 5.68 +H57 CAI FE CBK 108.22 2.67 +H57 CAI FE CAJ 40.59 0.77 +H57 CAI FE CAK 68.27 0.86 +H57 CAI FE CBJ 123.29 5.68 +H57 CBI FE CBM 40.59 0.77 +H57 CBI FE CBL 68.27 0.86 +H57 CBI FE CBK 68.27 0.86 +H57 CBI FE CAJ 123.29 5.68 +H57 CBI FE CAK 108.22 2.67 +H57 CBI FE CBJ 40.59 0.77 +H57 CBM FE CBL 40.59 0.77 +H57 CBM FE CBK 68.27 0.86 +H57 CBM FE CAJ 158.82 7.44 +H57 CBM FE CAK 123.29 5.68 +H57 CBM FE CBJ 68.27 0.86 +H57 CBL FE CBK 40.59 0.77 +H57 CBL FE CAJ 158.82 7.44 +H57 CBL FE CAK 158.82 7.44 +H57 CBL FE CBJ 68.27 0.86 +H57 CBK FE CAJ 123.29 5.68 +H57 CBK FE CAK 158.82 7.44 +H57 CBK FE CBJ 40.59 0.77 +H57 CAJ FE CAK 40.59 0.77 +H57 CAJ FE CBJ 108.22 2.67 +H57 CAK FE CBJ 123.29 5.68 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +H57 sp3_sp3_1 CAD CAC OAP H1 180.000 10.0 3 +H57 sp3_sp3_2 CAJ CAN NAH CAG -60.000 10.0 3 +H57 sp2_sp3_1 CAK CAJ CAN NAH -90.000 20.0 6 +H57 const_0 CAN CAJ CAK CAL 180.000 0.0 1 +H57 const_1 CAM CAI CAJ CAN 180.000 0.0 1 +H57 const_2 CAJ CAK CAL CAM 0.000 0.0 1 +H57 const_3 CAK CAL CAM CAI 0.000 0.0 1 +H57 const_4 CAJ CAI CAM CAL 0.000 0.0 1 +H57 const_5 CBM CBI CBJ CBK 0.000 0.0 1 +H57 const_6 CBI CBJ CBK CBL 0.000 0.0 1 +H57 const_7 CBJ CBI CBM CBL 0.000 0.0 1 +H57 const_8 CBK CBL CBM CBI 0.000 0.0 1 +H57 sp3_sp3_3 CAO CAB CAC OAP 180.000 10.0 3 +H57 sp3_sp3_4 OAP CAC CAD OAQ 60.000 10.0 3 +H57 const_9 CBJ CBK CBL CBM 0.000 0.0 1 +H57 sp3_sp3_5 CAC CAB CAO H4 180.000 10.0 3 +H57 sp3_sp3_6 CAO CAB NAA CAE 180.000 10.0 3 +H57 sp3_sp3_7 CAF CAE NAA CAB -60.000 10.0 3 +H57 sp3_sp3_8 OAQ CAD CAE CAF -60.000 10.0 3 +H57 sp3_sp3_9 NAA CAE CAF CAG 180.000 10.0 3 +H57 sp3_sp3_10 CAC CAD OAQ H11 180.000 10.0 3 +H57 sp3_sp3_11 CAE CAF CAG NAH 180.000 10.0 3 +H57 sp3_sp3_12 CAF CAG NAH CAN 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +H57 chir_1 CAC OAP CAD CAB negative +H57 chir_2 CAB NAA CAC CAO positive +H57 chir_3 NAA CAE CAB H7 both +H57 chir_4 CAE NAA CAD CAF positive +H57 chir_5 CAD OAQ CAC CAE positive +H57 chir_6 NAH CAN CAG H14 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +H57 plan-1 CAI 0.020 +H57 plan-1 CAJ 0.020 +H57 plan-1 CAK 0.020 +H57 plan-1 CAL 0.020 +H57 plan-1 CAM 0.020 +H57 plan-1 CAN 0.020 +H57 plan-1 H17 0.020 +H57 plan-1 H18 0.020 +H57 plan-1 H19 0.020 +H57 plan-1 H20 0.020 +H57 plan-2 CBI 0.020 +H57 plan-2 CBJ 0.020 +H57 plan-2 CBK 0.020 +H57 plan-2 CBL 0.020 +H57 plan-2 CBM 0.020 +H57 plan-2 H21 0.020 +H57 plan-2 H22 0.020 +H57 plan-2 H23 0.020 +H57 plan-2 H24 0.020 +H57 plan-2 H25 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +H57 ring-1 CAJ YES +H57 ring-1 CAK YES +H57 ring-1 CAL YES +H57 ring-1 CAM YES +H57 ring-1 CAI YES +H57 ring-2 CBJ YES +H57 ring-2 CBI YES +H57 ring-2 CBM YES +H57 ring-2 CBL YES +H57 ring-2 CBK YES +H57 ring-3 CAC NO +H57 ring-3 CAB NO +H57 ring-3 NAA NO +H57 ring-3 CAE NO +H57 ring-3 CAD NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +H57 acedrg 311 'dictionary generator' +H57 'acedrg_database' 12 'data source' +H57 rdkit 2019.09.1 'Chemoinformatics tool' +H57 servalcat 0.4.93 'optimization tool' +H57 metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/H58.cif b/h/H58.cif new file mode 100644 index 000000000..c69c7ed16 --- /dev/null +++ b/h/H58.cif @@ -0,0 +1,472 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +H58 H58 (3alpha)-[3-({2-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]ethyl}amino)propyl]ferrocene NON-POLYMER 54 24 . + +data_comp_H58 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +H58 FE FE FE FE 2.00 -17.422 2.379 8.577 +H58 OAP OAP O OH1 0 -6.555 4.057 2.957 +H58 CAC CAC C CH1 0 -6.583 4.442 4.329 +H58 CAB CAB C CH1 0 -6.264 3.322 5.336 +H58 CAO CAO C CH3 0 -5.113 2.376 5.028 +H58 NAA NAA N N31 0 -7.535 2.572 5.428 +H58 CAE CAE C CH1 0 -8.658 3.512 5.182 +H58 CAD CAD C CH1 0 -7.998 4.846 4.766 +H58 OAQ OAQ O OH1 0 -8.711 5.494 3.718 +H58 CAF CAF C CH2 0 -9.637 3.592 6.363 +H58 CAG CAG C CH2 0 -11.101 3.879 6.036 +H58 NAH NAH N N31 0 -11.966 3.411 7.139 +H58 CAN CAN C CH2 0 -14.777 0.788 7.801 +H58 CAQ CAQ C CH2 0 -13.735 1.883 8.081 +H58 CAP CAP C CH2 0 -12.732 2.165 6.955 +H58 CAJ CAJ C CR5 0 -16.066 0.856 8.579 +H58 CAK CAK C CR15 0 -16.281 1.314 9.888 +H58 CAL CAL C CR15 -1 -17.659 1.161 10.193 +H58 CAM CAM C CR15 0 -18.287 0.600 9.063 +H58 CAI CAI C CR15 0 -17.291 0.413 8.068 +H58 CBJ CBJ C CR15 0 -16.893 4.343 8.721 +H58 CBI CBI C CR15 0 -18.258 4.179 9.043 +H58 CBM CBM C CR15 0 -18.906 3.614 7.921 +H58 CBL CBL C CR15 0 -17.941 3.428 6.907 +H58 CBK CBK C CR15 -1 -16.697 3.879 7.401 +H58 H1 H1 H H 0 -5.766 4.089 2.670 +H58 H2 H2 H H 0 -5.967 5.205 4.467 +H58 H3 H3 H H 0 -6.084 3.726 6.227 +H58 H4 H4 H H 0 -5.030 1.720 5.742 +H58 H5 H5 H H 0 -4.285 2.882 4.957 +H58 H6 H6 H H 0 -5.284 1.917 4.187 +H58 H7 H7 H H 0 -7.578 2.101 6.192 +H58 H9 H9 H H 0 -9.135 3.141 4.395 +H58 H10 H10 H H 0 -7.938 5.466 5.539 +H58 H11 H11 H H 0 -9.418 5.832 4.024 +H58 H12 H12 H H 0 -9.326 4.274 6.986 +H58 H13 H13 H H 0 -9.601 2.740 6.834 +H58 H14 H14 H H 0 -11.346 3.434 5.196 +H58 H15 H15 H H 0 -11.217 4.844 5.911 +H58 H16 H16 H H 0 -12.540 4.116 7.342 +H58 H18 H18 H H 0 -14.359 -0.076 7.970 +H58 H291 H291 H H 0 -14.994 0.803 6.849 +H58 H19 H19 H H 0 -13.237 1.626 8.887 +H58 H301 H301 H H 0 -14.216 2.713 8.289 +H58 H20 H20 H H 0 -12.104 1.416 6.895 +H58 H21 H21 H H 0 -13.212 2.211 6.101 +H58 H22 H22 H H 0 -15.621 1.663 10.464 +H58 H23 H23 H H 0 -18.078 1.396 11.002 +H58 H24 H24 H H 0 -19.201 0.394 8.980 +H58 H25 H25 H H 0 -17.423 0.052 7.207 +H58 H26 H26 H H 0 -16.230 4.698 9.287 +H58 H27 H27 H H 0 -18.665 4.406 9.860 +H58 H28 H28 H H 0 -19.820 3.399 7.861 +H58 H29 H29 H H 0 -18.099 3.068 6.052 +H58 H30 H30 H H 0 -15.881 3.871 6.933 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +H58 OAP O(C[5]C[5]2H)(H) +H58 CAC C[5](C[5]C[5]HO)(C[5]N[5]CH)(OH)(H){1|C<4>,2|H<1>} +H58 CAB C[5](C[5]C[5]HO)(N[5]C[5]H)(CH3)(H){1|C<4>,1|O<2>,2|H<1>} +H58 CAO C(C[5]C[5]N[5]H)(H)3 +H58 NAA N[5](C[5]C[5]CH)2(H){2|H<1>,2|O<2>} +H58 CAE C[5](C[5]C[5]HO)(N[5]C[5]H)(CCHH)(H){1|C<4>,1|O<2>,2|H<1>} +H58 CAD C[5](C[5]C[5]HO)(C[5]N[5]CH)(OH)(H){1|C<4>,2|H<1>} +H58 OAQ O(C[5]C[5]2H)(H) +H58 CAF C(C[5]C[5]N[5]H)(CHHN)(H)2 +H58 CAG C(CC[5]HH)(NCH)(H)2 +H58 NAH N(CCHH)2(H) +H58 CAN C(C[5a]C[5a]2)(CCHH)(H)2 +H58 CAQ C(CC[5a]HH)(CHHN)(H)2 +H58 CAP C(CCHH)(NCH)(H)2 +H58 CAJ C[5a](C[5a]C[5a]H)2(CCHH){2|H<1>} +H58 CAK C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +H58 CAL C[5a](C[5a]C[5a]H)2(H){1|C<4>,1|H<1>} +H58 CAM C[5a](C[5a]C[5a]H)2(H){1|C<4>,1|H<1>} +H58 CAI C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +H58 CBJ C[5a](C[5a]C[5a]H)2(H){2|H<1>} +H58 CBI C[5a](C[5a]C[5a]H)2(H){2|H<1>} +H58 CBM C[5a](C[5a]C[5a]H)2(H){2|H<1>} +H58 CBL C[5a](C[5a]C[5a]H)2(H){2|H<1>} +H58 CBK C[5a](C[5a]C[5a]H)2(H){2|H<1>} +H58 H1 H(OC[5]) +H58 H2 H(C[5]C[5]2O) +H58 H3 H(C[5]C[5]N[5]C) +H58 H4 H(CC[5]HH) +H58 H5 H(CC[5]HH) +H58 H6 H(CC[5]HH) +H58 H7 H(N[5]C[5]2) +H58 H9 H(C[5]C[5]N[5]C) +H58 H10 H(C[5]C[5]2O) +H58 H11 H(OC[5]) +H58 H12 H(CC[5]CH) +H58 H13 H(CC[5]CH) +H58 H14 H(CCHN) +H58 H15 H(CCHN) +H58 H16 H(NCC) +H58 H18 H(CC[5a]CH) +H58 H291 H(CC[5a]CH) +H58 H19 H(CCCH) +H58 H301 H(CCCH) +H58 H20 H(CCHN) +H58 H21 H(CCHN) +H58 H22 H(C[5a]C[5a]2) +H58 H23 H(C[5a]C[5a]2) +H58 H24 H(C[5a]C[5a]2) +H58 H25 H(C[5a]C[5a]2) +H58 H26 H(C[5a]C[5a]2) +H58 H27 H(C[5a]C[5a]2) +H58 H28 H(C[5a]C[5a]2) +H58 H29 H(C[5a]C[5a]2) +H58 H30 H(C[5a]C[5a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +H58 FE CAI SINGLE n 2.04 0.02 2.04 0.02 +H58 FE CAJ SINGLE n 2.04 0.02 2.04 0.02 +H58 FE CAK SINGLE n 2.04 0.02 2.04 0.02 +H58 FE CAL SINGLE n 2.04 0.02 2.04 0.02 +H58 FE CAM SINGLE n 2.04 0.02 2.04 0.02 +H58 FE CBI SINGLE n 2.04 0.02 2.04 0.02 +H58 FE CBJ SINGLE n 2.04 0.02 2.04 0.02 +H58 FE CBK SINGLE n 2.04 0.02 2.04 0.02 +H58 FE CBL SINGLE n 2.04 0.02 2.04 0.02 +H58 FE CBM SINGLE n 2.04 0.02 2.04 0.02 +H58 OAP CAC SINGLE n 1.422 0.0100 1.422 0.0100 +H58 CAC CAD SINGLE n 1.531 0.0122 1.531 0.0122 +H58 CAC CAB SINGLE n 1.533 0.0123 1.533 0.0123 +H58 CAB CAO SINGLE n 1.515 0.0165 1.515 0.0165 +H58 CAB NAA SINGLE n 1.475 0.0100 1.475 0.0100 +H58 NAA CAE SINGLE n 1.475 0.0100 1.475 0.0100 +H58 CAE CAF SINGLE n 1.523 0.0104 1.523 0.0104 +H58 CAE CAD SINGLE n 1.535 0.0117 1.535 0.0117 +H58 CAD OAQ SINGLE n 1.422 0.0100 1.422 0.0100 +H58 CAF CAG SINGLE n 1.510 0.0200 1.510 0.0200 +H58 CAG NAH SINGLE n 1.470 0.0113 1.470 0.0113 +H58 NAH CAP SINGLE n 1.468 0.0100 1.468 0.0100 +H58 CAN CAQ SINGLE n 1.521 0.0187 1.521 0.0187 +H58 CAN CAJ SINGLE n 1.504 0.0100 1.504 0.0100 +H58 CAQ CAP SINGLE n 1.518 0.0200 1.518 0.0200 +H58 CAJ CAK DOUBLE y 1.383 0.0200 1.383 0.0200 +H58 CAK CAL SINGLE y 1.423 0.0200 1.423 0.0200 +H58 CAL CAM SINGLE y 1.411 0.0182 1.411 0.0182 +H58 CAJ CAI SINGLE y 1.383 0.0200 1.383 0.0200 +H58 CAM CAI DOUBLE y 1.423 0.0200 1.423 0.0200 +H58 CBJ CBI DOUBLE y 1.411 0.0182 1.411 0.0182 +H58 CBI CBM SINGLE y 1.411 0.0182 1.411 0.0182 +H58 CBM CBL DOUBLE y 1.411 0.0182 1.411 0.0182 +H58 CBL CBK SINGLE y 1.411 0.0182 1.411 0.0182 +H58 CBJ CBK SINGLE y 1.411 0.0182 1.411 0.0182 +H58 OAP H1 SINGLE n 0.972 0.0180 0.839 0.0200 +H58 CAC H2 SINGLE n 1.092 0.0100 0.990 0.0188 +H58 CAB H3 SINGLE n 1.092 0.0100 0.991 0.0163 +H58 CAO H4 SINGLE n 1.092 0.0100 0.973 0.0102 +H58 CAO H5 SINGLE n 1.092 0.0100 0.973 0.0102 +H58 CAO H6 SINGLE n 1.092 0.0100 0.973 0.0102 +H58 NAA H7 SINGLE n 1.018 0.0520 0.891 0.0200 +H58 CAE H9 SINGLE n 1.092 0.0100 0.991 0.0163 +H58 CAD H10 SINGLE n 1.092 0.0100 0.990 0.0188 +H58 OAQ H11 SINGLE n 0.972 0.0180 0.839 0.0200 +H58 CAF H12 SINGLE n 1.092 0.0100 0.974 0.0100 +H58 CAF H13 SINGLE n 1.092 0.0100 0.974 0.0100 +H58 CAG H14 SINGLE n 1.092 0.0100 0.979 0.0178 +H58 CAG H15 SINGLE n 1.092 0.0100 0.979 0.0178 +H58 NAH H16 SINGLE n 1.018 0.0520 0.927 0.0200 +H58 CAN H18 SINGLE n 1.092 0.0100 0.975 0.0200 +H58 CAN H291 SINGLE n 1.092 0.0100 0.975 0.0200 +H58 CAQ H19 SINGLE n 1.092 0.0100 0.982 0.0161 +H58 CAQ H301 SINGLE n 1.092 0.0100 0.982 0.0161 +H58 CAP H20 SINGLE n 1.092 0.0100 0.979 0.0178 +H58 CAP H21 SINGLE n 1.092 0.0100 0.979 0.0178 +H58 CAK H22 SINGLE n 1.085 0.0150 0.943 0.0157 +H58 CAL H23 SINGLE n 1.085 0.0150 0.941 0.0156 +H58 CAM H24 SINGLE n 1.085 0.0150 0.941 0.0156 +H58 CAI H25 SINGLE n 1.085 0.0150 0.943 0.0157 +H58 CBJ H26 SINGLE n 1.085 0.0150 0.941 0.0156 +H58 CBI H27 SINGLE n 1.085 0.0150 0.941 0.0156 +H58 CBM H28 SINGLE n 1.085 0.0150 0.941 0.0156 +H58 CBL H29 SINGLE n 1.085 0.0150 0.941 0.0156 +H58 CBK H30 SINGLE n 1.085 0.0150 0.941 0.0156 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +H58 CAC OAP H1 108.554 2.58 +H58 OAP CAC CAD 111.626 3.00 +H58 OAP CAC CAB 111.517 3.00 +H58 OAP CAC H2 110.154 2.50 +H58 CAD CAC CAB 103.422 3.00 +H58 CAD CAC H2 109.597 1.50 +H58 CAB CAC H2 110.222 1.62 +H58 CAC CAB CAO 116.198 3.00 +H58 CAC CAB NAA 103.539 3.00 +H58 CAC CAB H3 109.475 1.67 +H58 CAO CAB NAA 110.874 1.50 +H58 CAO CAB H3 109.027 1.85 +H58 NAA CAB H3 109.010 2.86 +H58 CAB CAO H4 109.563 1.50 +H58 CAB CAO H5 109.563 1.50 +H58 CAB CAO H6 109.563 1.50 +H58 H4 CAO H5 109.384 1.50 +H58 H4 CAO H6 109.384 1.50 +H58 H5 CAO H6 109.384 1.50 +H58 CAB NAA CAE 106.439 1.50 +H58 CAB NAA H7 112.222 3.00 +H58 CAE NAA H7 112.222 3.00 +H58 NAA CAE CAF 111.789 1.50 +H58 NAA CAE CAD 103.539 3.00 +H58 NAA CAE H9 109.010 2.86 +H58 CAF CAE CAD 114.618 1.50 +H58 CAF CAE H9 109.331 1.50 +H58 CAD CAE H9 109.475 1.67 +H58 CAC CAD CAE 104.257 1.50 +H58 CAC CAD OAQ 111.626 3.00 +H58 CAC CAD H10 109.597 1.50 +H58 CAE CAD OAQ 111.517 3.00 +H58 CAE CAD H10 110.222 1.62 +H58 OAQ CAD H10 110.154 2.50 +H58 CAD OAQ H11 108.554 2.58 +H58 CAE CAF CAG 113.970 3.00 +H58 CAE CAF H12 108.878 2.40 +H58 CAE CAF H13 108.878 2.40 +H58 CAG CAF H12 108.852 1.50 +H58 CAG CAF H13 108.852 1.50 +H58 H12 CAF H13 107.872 1.50 +H58 CAF CAG NAH 109.274 1.50 +H58 CAF CAG H14 109.131 1.50 +H58 CAF CAG H15 109.131 1.50 +H58 NAH CAG H14 109.804 1.50 +H58 NAH CAG H15 109.804 1.50 +H58 H14 CAG H15 108.057 1.50 +H58 CAG NAH CAP 113.655 3.00 +H58 CAG NAH H16 108.653 3.00 +H58 CAP NAH H16 109.705 3.00 +H58 CAQ CAN CAJ 113.729 2.50 +H58 CAQ CAN H18 108.668 1.50 +H58 CAQ CAN H291 108.668 1.50 +H58 CAJ CAN H18 109.035 1.50 +H58 CAJ CAN H291 109.035 1.50 +H58 H18 CAN H291 107.419 2.31 +H58 CAN CAQ CAP 114.128 3.00 +H58 CAN CAQ H19 108.391 1.50 +H58 CAN CAQ H301 108.391 1.50 +H58 CAP CAQ H19 109.081 1.50 +H58 CAP CAQ H301 109.081 1.50 +H58 H19 CAQ H301 107.676 1.50 +H58 NAH CAP CAQ 111.722 3.00 +H58 NAH CAP H20 109.162 1.50 +H58 NAH CAP H21 109.162 1.50 +H58 CAQ CAP H20 109.483 1.50 +H58 CAQ CAP H21 109.483 1.50 +H58 H20 CAP H21 107.932 1.94 +H58 CAN CAJ CAK 126.210 3.00 +H58 CAN CAJ CAI 126.210 3.00 +H58 CAK CAJ CAI 107.579 1.50 +H58 CAJ CAK CAL 108.227 1.50 +H58 CAJ CAK H22 125.345 2.86 +H58 CAL CAK H22 126.428 2.30 +H58 CAK CAL CAM 107.983 1.50 +H58 CAK CAL H23 126.008 2.30 +H58 CAM CAL H23 126.008 2.30 +H58 CAL CAM CAI 107.983 1.50 +H58 CAL CAM H24 126.008 2.30 +H58 CAI CAM H24 126.008 2.30 +H58 CAJ CAI CAM 108.227 1.50 +H58 CAJ CAI H25 125.345 2.86 +H58 CAM CAI H25 126.428 2.30 +H58 CBI CBJ CBK 108.000 1.50 +H58 CBI CBJ H26 126.000 2.30 +H58 CBK CBJ H26 126.000 2.30 +H58 CBJ CBI CBM 108.000 1.50 +H58 CBJ CBI H27 126.000 2.30 +H58 CBM CBI H27 126.000 2.30 +H58 CBI CBM CBL 108.000 1.50 +H58 CBI CBM H28 126.000 2.30 +H58 CBL CBM H28 126.000 2.30 +H58 CBM CBL CBK 108.000 1.50 +H58 CBM CBL H29 126.000 2.30 +H58 CBK CBL H29 126.000 2.30 +H58 CBL CBK CBJ 108.000 1.50 +H58 CBL CBK H30 126.000 2.30 +H58 CBJ CBK H30 126.000 2.30 +H58 CAJ FE CAK 40.59 0.97 +H58 CAJ FE CAL 68.28 0.98 +H58 CAJ FE CAM 68.28 0.98 +H58 CAJ FE CAI 40.59 0.97 +H58 CAJ FE CBJ 123.31 5.81 +H58 CAJ FE CBI 158.81 7.6 +H58 CAJ FE CBK 108.25 2.68 +H58 CAJ FE CBM 158.81 7.6 +H58 CAJ FE CBL 123.31 5.81 +H58 CAK FE CAL 40.59 0.97 +H58 CAK FE CAM 68.28 0.98 +H58 CAK FE CAI 68.28 0.98 +H58 CAK FE CBJ 108.25 2.68 +H58 CAK FE CBI 123.31 5.81 +H58 CAK FE CBK 123.31 5.81 +H58 CAK FE CBM 158.81 7.6 +H58 CAK FE CBL 158.81 7.6 +H58 CAL FE CAM 40.59 0.97 +H58 CAL FE CAI 68.28 0.98 +H58 CAL FE CBJ 123.31 5.81 +H58 CAL FE CBI 108.25 2.68 +H58 CAL FE CBK 158.81 7.6 +H58 CAL FE CBM 123.31 5.81 +H58 CAL FE CBL 158.81 7.6 +H58 CAM FE CAI 40.59 0.97 +H58 CAM FE CBJ 158.81 7.6 +H58 CAM FE CBI 123.31 5.81 +H58 CAM FE CBK 158.81 7.6 +H58 CAM FE CBM 108.25 2.68 +H58 CAM FE CBL 123.31 5.81 +H58 CAI FE CBJ 158.81 7.6 +H58 CAI FE CBI 158.81 7.6 +H58 CAI FE CBK 123.31 5.81 +H58 CAI FE CBM 123.31 5.81 +H58 CAI FE CBL 108.25 2.68 +H58 CBJ FE CBI 40.59 0.97 +H58 CBJ FE CBK 40.59 0.97 +H58 CBJ FE CBM 68.28 0.98 +H58 CBJ FE CBL 68.28 0.98 +H58 CBI FE CBK 68.28 0.98 +H58 CBI FE CBM 40.59 0.97 +H58 CBI FE CBL 68.28 0.98 +H58 CBK FE CBM 68.28 0.98 +H58 CBK FE CBL 40.59 0.97 +H58 CBM FE CBL 40.59 0.97 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +H58 sp3_sp3_1 CAD CAC OAP H1 180.000 10.0 3 +H58 sp3_sp3_2 CAQ CAP NAH CAG 180.000 10.0 3 +H58 sp3_sp3_3 CAJ CAN CAQ CAP 180.000 10.0 3 +H58 sp2_sp3_1 CAK CAJ CAN CAQ -90.000 20.0 6 +H58 sp3_sp3_4 NAH CAP CAQ CAN 180.000 10.0 3 +H58 const_0 CAN CAJ CAK CAL 180.000 0.0 1 +H58 const_1 CAM CAI CAJ CAN 180.000 0.0 1 +H58 const_2 CAJ CAK CAL CAM 0.000 0.0 1 +H58 const_3 CAK CAL CAM CAI 0.000 0.0 1 +H58 const_4 CAJ CAI CAM CAL 0.000 0.0 1 +H58 const_5 CBM CBI CBJ CBK 0.000 0.0 1 +H58 const_6 CBI CBJ CBK CBL 0.000 0.0 1 +H58 sp3_sp3_5 CAO CAB CAC OAP 180.000 10.0 3 +H58 sp3_sp3_6 OAP CAC CAD OAQ 60.000 10.0 3 +H58 const_7 CBJ CBI CBM CBL 0.000 0.0 1 +H58 const_8 CBK CBL CBM CBI 0.000 0.0 1 +H58 const_9 CBJ CBK CBL CBM 0.000 0.0 1 +H58 sp3_sp3_7 CAC CAB CAO H4 180.000 10.0 3 +H58 sp3_sp3_8 CAO CAB NAA CAE 180.000 10.0 3 +H58 sp3_sp3_9 CAF CAE NAA CAB -60.000 10.0 3 +H58 sp3_sp3_10 OAQ CAD CAE CAF -60.000 10.0 3 +H58 sp3_sp3_11 NAA CAE CAF CAG 180.000 10.0 3 +H58 sp3_sp3_12 CAC CAD OAQ H11 180.000 10.0 3 +H58 sp3_sp3_13 CAE CAF CAG NAH 180.000 10.0 3 +H58 sp3_sp3_14 CAF CAG NAH CAP -60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +H58 chir_1 CAC OAP CAD CAB negative +H58 chir_2 CAB NAA CAC CAO positive +H58 chir_3 NAA CAE CAB H7 both +H58 chir_4 CAE NAA CAD CAF positive +H58 chir_5 CAD OAQ CAC CAE positive +H58 chir_6 NAH CAG CAP H16 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +H58 plan-1 CAI 0.020 +H58 plan-1 CAJ 0.020 +H58 plan-1 CAK 0.020 +H58 plan-1 CAL 0.020 +H58 plan-1 CAM 0.020 +H58 plan-1 CAN 0.020 +H58 plan-1 H22 0.020 +H58 plan-1 H23 0.020 +H58 plan-1 H24 0.020 +H58 plan-1 H25 0.020 +H58 plan-2 CBI 0.020 +H58 plan-2 CBJ 0.020 +H58 plan-2 CBK 0.020 +H58 plan-2 CBL 0.020 +H58 plan-2 CBM 0.020 +H58 plan-2 H26 0.020 +H58 plan-2 H27 0.020 +H58 plan-2 H28 0.020 +H58 plan-2 H29 0.020 +H58 plan-2 H30 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +H58 ring-1 CAJ YES +H58 ring-1 CAK YES +H58 ring-1 CAL YES +H58 ring-1 CAM YES +H58 ring-1 CAI YES +H58 ring-2 CBJ YES +H58 ring-2 CBI YES +H58 ring-2 CBM YES +H58 ring-2 CBL YES +H58 ring-2 CBK YES +H58 ring-3 CAC NO +H58 ring-3 CAB NO +H58 ring-3 NAA NO +H58 ring-3 CAE NO +H58 ring-3 CAD NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +H58 acedrg 311 'dictionary generator' +H58 'acedrg_database' 12 'data source' +H58 rdkit 2019.09.1 'Chemoinformatics tool' +H58 servalcat 0.4.93 'optimization tool' +H58 metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/H79.cif b/h/H79.cif new file mode 100644 index 000000000..cdb13f7bb --- /dev/null +++ b/h/H79.cif @@ -0,0 +1,474 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +H79 H79 . NON-POLYMER 50 26 . + +data_comp_H79 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +H79 FE FE FE FE 2.00 37.313 11.760 60.888 +H79 OAT OAT O OH1 0 30.231 3.635 54.267 +H79 CAB CAB C CH1 0 30.360 3.876 55.666 +H79 CAC CAC C CH1 0 31.776 4.356 56.024 +H79 OAS OAS O OH1 0 32.760 3.809 55.163 +H79 CAD CAD C CH1 0 31.719 5.905 55.893 +H79 NAU NAU N N31 0 30.281 6.192 55.763 +H79 CAA CAA C CH1 0 29.487 5.026 56.202 +H79 CAF CAF C CH3 0 28.033 5.136 55.758 +H79 CAE CAE C CR5 0 32.346 6.680 57.021 +H79 NAJ NAJ N NRD5 0 33.589 6.453 57.504 +H79 NAI NAI N NRD5 0 33.833 7.301 58.487 +H79 NAH NAH N NR5 0 32.755 8.093 58.608 +H79 CAG CAG C CR15 0 31.815 7.717 57.726 +H79 CAK CAK C CH2 0 32.662 9.139 59.638 +H79 CAL CAL C C1 0 33.870 10.014 59.794 +H79 CAM CAM C C1 0 34.754 9.895 60.780 +H79 CAO CAO C CR5 -1 35.516 10.956 61.417 +H79 CAN CAN C CR15 0 36.454 10.749 62.437 +H79 CAP CAP C CR15 0 35.387 12.339 61.221 +H79 CAQ CAQ C CR15 0 36.264 12.995 62.108 +H79 CAR CAR C CR15 0 36.928 12.006 62.864 +H79 CBE CBE C CR15 -1 38.883 10.663 60.191 +H79 CBA CBA C CR15 0 39.332 11.919 60.656 +H79 CBD CBD C CR15 0 37.947 10.889 59.158 +H79 CBC CBC C CR15 0 37.818 12.285 58.984 +H79 CBB CBB C CR15 0 38.674 12.921 59.910 +H79 H1 H1 H H 0 29.563 3.147 54.123 +H79 H2 H2 H H 0 30.160 3.042 56.161 +H79 H3 H3 H H 0 31.992 4.096 56.954 +H79 H4 H4 H H 0 33.532 3.959 55.462 +H79 H5 H5 H H 0 32.161 6.164 55.047 +H79 H6 H6 H H 0 30.072 6.510 54.962 +H79 H8 H8 H H 0 29.489 5.002 57.196 +H79 H9 H9 H H 0 27.614 5.894 56.201 +H79 H10 H10 H H 0 27.557 4.321 55.996 +H79 H11 H11 H H 0 27.994 5.263 54.795 +H79 H12 H12 H H 0 30.962 8.107 57.621 +H79 H13 H13 H H 0 32.472 8.712 60.491 +H79 H14 H14 H H 0 31.901 9.708 59.427 +H79 H15 H15 H H 0 33.999 10.686 59.144 +H79 H16 H16 H H 0 34.923 9.026 61.108 +H79 HAN HAN H H 0 36.716 9.909 62.777 +H79 HAP HAP H H 0 34.809 12.753 60.602 +H79 HAQ HAQ H H 0 36.401 13.924 62.168 +H79 HAR HAR H H 0 37.586 12.157 63.520 +H79 HBE HBE H H 0 39.159 9.823 60.514 +H79 HBA HBA H H 0 39.960 12.062 61.343 +H79 HBD HBD H H 0 37.490 10.227 58.670 +H79 HBC HBC H H 0 37.260 12.716 58.361 +H79 HBB HBB H H 0 38.786 13.850 60.012 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +H79 OAT O(C[5]C[5]2H)(H) +H79 CAB C[5](C[5]C[5]HO)(C[5]N[5]CH)(OH)(H){1|C<3>,2|H<1>} +H79 CAC C[5](C[5]C[5a]N[5]H)(C[5]C[5]HO)(OH)(H){1|C<3>,1|C<4>,1|N<2>,2|H<1>} +H79 OAS O(C[5]C[5]2H)(H) +H79 CAD C[5](C[5a]C[5a]N[5a])(C[5]C[5]HO)(N[5]C[5]H)(H){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +H79 NAU N[5](C[5]C[5a]C[5]H)(C[5]C[5]CH)(H){1|C<3>,1|N<2>,2|H<1>,2|O<2>} +H79 CAA C[5](C[5]C[5]HO)(N[5]C[5]H)(CH3)(H){1|C<3>,1|O<2>,2|H<1>} +H79 CAF C(C[5]C[5]N[5]H)(H)3 +H79 CAE C[5a](C[5]C[5]N[5]H)(C[5a]N[5a]H)(N[5a]N[5a]){1|O<2>,2|H<1>,3|C<4>} +H79 NAJ N[5a](C[5a]C[5a]C[5])(N[5a]N[5a]){1|N<3>,2|C<4>,2|H<1>} +H79 NAI N[5a](N[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,1|H<1>} +H79 NAH N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<4>} +H79 CAG C[5a](C[5a]N[5a]C[5])(N[5a]N[5a]C)(H){1|C<4>,1|H<1>,1|N<3>} +H79 CAK C(N[5a]C[5a]N[5a])(CCH)(H)2 +H79 CAL C(CN[5a]HH)(CC[5a]H)(H) +H79 CAM C(C[5a]C[5a]2)(CCH)(H) +H79 CAO C[5a](C[5a]C[5a]H)2(CCH){2|H<1>} +H79 CAN C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +H79 CAP C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +H79 CAQ C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +H79 CAR C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +H79 CBE C[5a](C[5a]C[5a]H)2(H){2|H<1>} +H79 CBA C[5a](C[5a]C[5a]H)2(H){2|H<1>} +H79 CBD C[5a](C[5a]C[5a]H)2(H){2|H<1>} +H79 CBC C[5a](C[5a]C[5a]H)2(H){2|H<1>} +H79 CBB C[5a](C[5a]C[5a]H)2(H){2|H<1>} +H79 H1 H(OC[5]) +H79 H2 H(C[5]C[5]2O) +H79 H3 H(C[5]C[5]2O) +H79 H4 H(OC[5]) +H79 H5 H(C[5]C[5a]C[5]N[5]) +H79 H6 H(N[5]C[5]2) +H79 H8 H(C[5]C[5]N[5]C) +H79 H9 H(CC[5]HH) +H79 H10 H(CC[5]HH) +H79 H11 H(CC[5]HH) +H79 H12 H(C[5a]C[5a]N[5a]) +H79 H13 H(CN[5a]CH) +H79 H14 H(CN[5a]CH) +H79 H15 H(CCC) +H79 H16 H(CC[5a]C) +H79 HAN H(C[5a]C[5a]2) +H79 HAP H(C[5a]C[5a]2) +H79 HAQ H(C[5a]C[5a]2) +H79 HAR H(C[5a]C[5a]2) +H79 HBE H(C[5a]C[5a]2) +H79 HBA H(C[5a]C[5a]2) +H79 HBD H(C[5a]C[5a]2) +H79 HBC H(C[5a]C[5a]2) +H79 HBB H(C[5a]C[5a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +H79 CAO FE SINGLE n 2.04 0.02 2.04 0.02 +H79 FE CAN SINGLE n 2.04 0.02 2.04 0.02 +H79 FE CAP SINGLE n 2.04 0.02 2.04 0.02 +H79 FE CAQ SINGLE n 2.04 0.02 2.04 0.02 +H79 FE CAR SINGLE n 2.04 0.02 2.04 0.02 +H79 FE CBE SINGLE n 2.04 0.02 2.04 0.02 +H79 FE CBA SINGLE n 2.04 0.02 2.04 0.02 +H79 FE CBD SINGLE n 2.04 0.02 2.04 0.02 +H79 FE CBC SINGLE n 2.04 0.02 2.04 0.02 +H79 FE CBB SINGLE n 2.04 0.02 2.04 0.02 +H79 OAT CAB SINGLE n 1.422 0.0100 1.422 0.0100 +H79 CAB CAC SINGLE n 1.531 0.0119 1.531 0.0119 +H79 CAB CAA SINGLE n 1.533 0.0123 1.533 0.0123 +H79 CAC OAS SINGLE n 1.415 0.0100 1.415 0.0100 +H79 CAC CAD SINGLE n 1.547 0.0123 1.547 0.0123 +H79 CAD NAU SINGLE n 1.466 0.0135 1.466 0.0135 +H79 CAD CAE SINGLE n 1.497 0.0128 1.497 0.0128 +H79 NAU CAA SINGLE n 1.470 0.0127 1.470 0.0127 +H79 CAA CAF SINGLE n 1.515 0.0165 1.515 0.0165 +H79 CAE NAJ SINGLE y 1.343 0.0200 1.343 0.0200 +H79 CAE CAG DOUBLE y 1.361 0.0100 1.361 0.0100 +H79 NAJ NAI DOUBLE y 1.319 0.0100 1.319 0.0100 +H79 NAI NAH SINGLE y 1.343 0.0100 1.343 0.0100 +H79 NAH CAG SINGLE y 1.343 0.0100 1.343 0.0100 +H79 NAH CAK SINGLE n 1.468 0.0100 1.468 0.0100 +H79 CAK CAL SINGLE n 1.495 0.0100 1.495 0.0100 +H79 CAL CAM DOUBLE n 1.313 0.0200 1.313 0.0200 +H79 CAM CAO SINGLE n 1.447 0.0140 1.447 0.0140 +H79 CAO CAN SINGLE y 1.391 0.0155 1.391 0.0155 +H79 CAO CAP SINGLE y 1.391 0.0155 1.391 0.0155 +H79 CAP CAQ DOUBLE y 1.404 0.0200 1.404 0.0200 +H79 CAQ CAR SINGLE y 1.411 0.0182 1.411 0.0182 +H79 CAN CAR DOUBLE y 1.404 0.0200 1.404 0.0200 +H79 CBE CBA SINGLE y 1.411 0.0182 1.411 0.0182 +H79 CBE CBD SINGLE y 1.411 0.0182 1.411 0.0182 +H79 CBA CBB DOUBLE y 1.411 0.0182 1.411 0.0182 +H79 CBD CBC DOUBLE y 1.411 0.0182 1.411 0.0182 +H79 CBC CBB SINGLE y 1.411 0.0182 1.411 0.0182 +H79 OAT H1 SINGLE n 0.972 0.0180 0.839 0.0200 +H79 CAB H2 SINGLE n 1.092 0.0100 0.990 0.0188 +H79 CAC H3 SINGLE n 1.092 0.0100 0.988 0.0200 +H79 OAS H4 SINGLE n 0.972 0.0180 0.839 0.0200 +H79 CAD H5 SINGLE n 1.092 0.0100 0.989 0.0146 +H79 NAU H6 SINGLE n 1.018 0.0520 0.879 0.0200 +H79 CAA H8 SINGLE n 1.092 0.0100 0.991 0.0163 +H79 CAF H9 SINGLE n 1.092 0.0100 0.973 0.0102 +H79 CAF H10 SINGLE n 1.092 0.0100 0.973 0.0102 +H79 CAF H11 SINGLE n 1.092 0.0100 0.973 0.0102 +H79 CAG H12 SINGLE n 1.085 0.0150 0.944 0.0100 +H79 CAK H13 SINGLE n 1.092 0.0100 0.973 0.0100 +H79 CAK H14 SINGLE n 1.092 0.0100 0.973 0.0100 +H79 CAL H15 SINGLE n 1.085 0.0150 0.944 0.0200 +H79 CAM H16 SINGLE n 1.085 0.0150 0.942 0.0200 +H79 CAN HAN SINGLE n 1.085 0.0150 0.943 0.0157 +H79 CAP HAP SINGLE n 1.085 0.0150 0.943 0.0157 +H79 CAQ HAQ SINGLE n 1.085 0.0150 0.941 0.0156 +H79 CAR HAR SINGLE n 1.085 0.0150 0.941 0.0156 +H79 CBE HBE SINGLE n 1.085 0.0150 0.941 0.0156 +H79 CBA HBA SINGLE n 1.085 0.0150 0.941 0.0156 +H79 CBD HBD SINGLE n 1.085 0.0150 0.941 0.0156 +H79 CBC HBC SINGLE n 1.085 0.0150 0.941 0.0156 +H79 CBB HBB SINGLE n 1.085 0.0150 0.941 0.0156 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +H79 CAB OAT H1 108.554 2.58 +H79 OAT CAB CAC 112.059 3.00 +H79 OAT CAB CAA 111.517 3.00 +H79 OAT CAB H2 110.154 2.50 +H79 CAC CAB CAA 103.422 3.00 +H79 CAC CAB H2 110.368 2.92 +H79 CAA CAB H2 110.222 1.62 +H79 CAB CAC OAS 112.059 3.00 +H79 CAB CAC CAD 103.273 3.00 +H79 CAB CAC H3 110.368 2.92 +H79 OAS CAC CAD 109.921 3.00 +H79 OAS CAC H3 110.239 3.00 +H79 CAD CAC H3 110.584 2.14 +H79 CAC OAS H4 109.120 3.00 +H79 CAC CAD NAU 103.539 3.00 +H79 CAC CAD CAE 114.362 3.00 +H79 CAC CAD H5 108.863 1.50 +H79 NAU CAD CAE 112.183 3.00 +H79 NAU CAD H5 108.595 1.50 +H79 CAE CAD H5 109.356 1.50 +H79 CAD NAU CAA 108.354 3.00 +H79 CAD NAU H6 113.608 3.00 +H79 CAA NAU H6 112.222 3.00 +H79 CAB CAA NAU 103.539 3.00 +H79 CAB CAA CAF 116.198 3.00 +H79 CAB CAA H8 109.475 1.67 +H79 NAU CAA CAF 110.874 1.50 +H79 NAU CAA H8 109.010 2.86 +H79 CAF CAA H8 109.027 1.85 +H79 CAA CAF H9 109.563 1.50 +H79 CAA CAF H10 109.563 1.50 +H79 CAA CAF H11 109.563 1.50 +H79 H9 CAF H10 109.384 1.50 +H79 H9 CAF H11 109.384 1.50 +H79 H10 CAF H11 109.384 1.50 +H79 CAD CAE NAJ 123.124 2.36 +H79 CAD CAE CAG 128.854 3.00 +H79 NAJ CAE CAG 108.021 1.50 +H79 CAE NAJ NAI 108.718 1.50 +H79 NAJ NAI NAH 107.369 1.50 +H79 NAI NAH CAG 110.091 1.50 +H79 NAI NAH CAK 120.716 1.50 +H79 CAG NAH CAK 129.193 1.50 +H79 CAE CAG NAH 105.801 1.50 +H79 CAE CAG H12 127.501 1.50 +H79 NAH CAG H12 126.698 3.00 +H79 NAH CAK CAL 112.241 1.50 +H79 NAH CAK H13 109.132 1.50 +H79 NAH CAK H14 109.132 1.50 +H79 CAL CAK H13 109.117 1.50 +H79 CAL CAK H14 109.117 1.50 +H79 H13 CAK H14 107.863 1.50 +H79 CAK CAL CAM 123.767 3.00 +H79 CAK CAL H15 117.155 2.16 +H79 CAM CAL H15 119.077 1.50 +H79 CAL CAM CAO 126.191 3.00 +H79 CAL CAM H16 117.755 1.52 +H79 CAO CAM H16 116.054 1.61 +H79 CAM CAO CAN 126.159 3.00 +H79 CAM CAO CAP 126.159 3.00 +H79 CAN CAO CAP 107.682 2.33 +H79 CAO CAN CAR 108.153 1.50 +H79 CAO CAN HAN 125.505 3.00 +H79 CAR CAN HAN 126.343 2.30 +H79 CAO CAP CAQ 108.153 1.50 +H79 CAO CAP HAP 125.505 3.00 +H79 CAQ CAP HAP 126.343 2.30 +H79 CAP CAQ CAR 108.006 1.50 +H79 CAP CAQ HAQ 125.997 2.30 +H79 CAR CAQ HAQ 125.997 2.30 +H79 CAQ CAR CAN 108.006 1.50 +H79 CAQ CAR HAR 125.997 2.30 +H79 CAN CAR HAR 125.997 2.30 +H79 CBA CBE CBD 108.000 1.50 +H79 CBA CBE HBE 126.000 2.30 +H79 CBD CBE HBE 126.000 2.30 +H79 CBE CBA CBB 108.000 1.50 +H79 CBE CBA HBA 126.000 2.30 +H79 CBB CBA HBA 126.000 2.30 +H79 CBE CBD CBC 108.000 1.50 +H79 CBE CBD HBD 126.000 2.30 +H79 CBC CBD HBD 126.000 2.30 +H79 CBD CBC CBB 108.000 1.50 +H79 CBD CBC HBC 126.000 2.30 +H79 CBB CBC HBC 126.000 2.30 +H79 CBA CBB CBC 108.000 1.50 +H79 CBA CBB HBB 126.000 2.30 +H79 CBC CBB HBB 126.000 2.30 +H79 CAO FE CAN 40.58 0.85 +H79 CAO FE CAP 40.58 0.85 +H79 CAO FE CAQ 68.27 0.9 +H79 CAO FE CAR 68.27 0.9 +H79 CAO FE CBE 123.32 5.8 +H79 CAO FE CBA 158.85 7.66 +H79 CAO FE CBD 108.27 2.63 +H79 CAO FE CBC 123.32 5.8 +H79 CAO FE CBB 158.85 7.66 +H79 CAN FE CAP 68.27 0.9 +H79 CAN FE CAQ 68.27 0.9 +H79 CAN FE CAR 40.58 0.85 +H79 CAN FE CBE 108.27 2.63 +H79 CAN FE CBA 123.32 5.8 +H79 CAN FE CBD 123.32 5.8 +H79 CAN FE CBC 158.85 7.66 +H79 CAN FE CBB 158.85 7.66 +H79 CAP FE CAQ 40.58 0.85 +H79 CAP FE CAR 68.27 0.9 +H79 CAP FE CBE 158.85 7.66 +H79 CAP FE CBA 158.85 7.66 +H79 CAP FE CBD 123.32 5.8 +H79 CAP FE CBC 108.27 2.63 +H79 CAP FE CBB 123.32 5.8 +H79 CAQ FE CAR 40.58 0.85 +H79 CAQ FE CBE 158.85 7.66 +H79 CAQ FE CBA 123.32 5.8 +H79 CAQ FE CBD 158.85 7.66 +H79 CAQ FE CBC 123.32 5.8 +H79 CAQ FE CBB 108.27 2.63 +H79 CAR FE CBE 123.32 5.8 +H79 CAR FE CBA 108.27 2.63 +H79 CAR FE CBD 158.85 7.66 +H79 CAR FE CBC 158.85 7.66 +H79 CAR FE CBB 123.32 5.8 +H79 CBE FE CBA 40.58 0.85 +H79 CBE FE CBD 40.58 0.85 +H79 CBE FE CBC 68.27 0.9 +H79 CBE FE CBB 68.27 0.9 +H79 CBA FE CBD 68.27 0.9 +H79 CBA FE CBC 68.27 0.9 +H79 CBA FE CBB 40.58 0.85 +H79 CBD FE CBC 40.58 0.85 +H79 CBD FE CBB 68.27 0.9 +H79 CBC FE CBB 40.58 0.85 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +H79 sp3_sp3_1 CAC CAB OAT H1 180.000 10.0 3 +H79 const_0 CAK NAH NAI NAJ 180.000 0.0 1 +H79 const_1 CAE CAG NAH CAK 180.000 0.0 1 +H79 sp2_sp3_1 NAI NAH CAK CAL -90.000 20.0 6 +H79 sp2_sp3_2 CAM CAL CAK NAH 120.000 20.0 6 +H79 sp2_sp2_1 CAK CAL CAM CAO 180.000 5.0 2 +H79 sp2_sp2_2 CAL CAM CAO CAN 180.000 5.0 2 +H79 const_2 CAR CAN CAO CAM 180.000 0.0 1 +H79 const_3 CAM CAO CAP CAQ 180.000 0.0 1 +H79 const_4 CAO CAN CAR CAQ 0.000 0.0 1 +H79 const_5 CAO CAP CAQ CAR 0.000 0.0 1 +H79 const_6 CAP CAQ CAR CAN 0.000 0.0 1 +H79 sp3_sp3_2 OAT CAB CAC OAS 60.000 10.0 3 +H79 sp3_sp3_3 CAF CAA CAB OAT 180.000 10.0 3 +H79 const_7 CBB CBA CBE CBD 0.000 0.0 1 +H79 const_8 CBC CBD CBE CBA 0.000 0.0 1 +H79 const_9 CBE CBA CBB CBC 0.000 0.0 1 +H79 const_10 CBB CBC CBD CBE 0.000 0.0 1 +H79 const_11 CBA CBB CBC CBD 0.000 0.0 1 +H79 sp3_sp3_4 CAB CAC OAS H4 180.000 10.0 3 +H79 sp3_sp3_5 OAS CAC CAD NAU 180.000 10.0 3 +H79 sp3_sp3_6 CAC CAD NAU CAA 60.000 10.0 3 +H79 sp2_sp3_3 NAJ CAE CAD CAC 150.000 20.0 6 +H79 sp3_sp3_7 CAF CAA NAU CAD 180.000 10.0 3 +H79 sp3_sp3_8 CAB CAA CAF H9 180.000 10.0 3 +H79 const_12 CAD CAE CAG NAH 180.000 0.0 1 +H79 const_13 CAD CAE NAJ NAI 180.000 0.0 1 +H79 const_14 NAH NAI NAJ CAE 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +H79 chir_1 CAB OAT CAC CAA negative +H79 chir_2 CAC OAS CAB CAD positive +H79 chir_3 CAD NAU CAC CAE positive +H79 chir_4 NAU CAD CAA H6 both +H79 chir_5 CAA NAU CAB CAF positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +H79 plan-1 CAD 0.020 +H79 plan-1 CAE 0.020 +H79 plan-1 CAG 0.020 +H79 plan-1 CAK 0.020 +H79 plan-1 H12 0.020 +H79 plan-1 NAH 0.020 +H79 plan-1 NAI 0.020 +H79 plan-1 NAJ 0.020 +H79 plan-2 CAM 0.020 +H79 plan-2 CAN 0.020 +H79 plan-2 CAO 0.020 +H79 plan-2 CAP 0.020 +H79 plan-2 CAQ 0.020 +H79 plan-2 CAR 0.020 +H79 plan-2 HAN 0.020 +H79 plan-2 HAP 0.020 +H79 plan-2 HAQ 0.020 +H79 plan-2 HAR 0.020 +H79 plan-3 CBA 0.020 +H79 plan-3 CBB 0.020 +H79 plan-3 CBC 0.020 +H79 plan-3 CBD 0.020 +H79 plan-3 CBE 0.020 +H79 plan-3 HBA 0.020 +H79 plan-3 HBB 0.020 +H79 plan-3 HBC 0.020 +H79 plan-3 HBD 0.020 +H79 plan-3 HBE 0.020 +H79 plan-4 CAK 0.020 +H79 plan-4 CAL 0.020 +H79 plan-4 CAM 0.020 +H79 plan-4 H15 0.020 +H79 plan-5 CAL 0.020 +H79 plan-5 CAM 0.020 +H79 plan-5 CAO 0.020 +H79 plan-5 H16 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +H79 ring-1 CAE YES +H79 ring-1 NAJ YES +H79 ring-1 NAI YES +H79 ring-1 NAH YES +H79 ring-1 CAG YES +H79 ring-2 CAO YES +H79 ring-2 CAN YES +H79 ring-2 CAP YES +H79 ring-2 CAQ YES +H79 ring-2 CAR YES +H79 ring-3 CAB NO +H79 ring-3 CAC NO +H79 ring-3 CAD NO +H79 ring-3 NAU NO +H79 ring-3 CAA NO +H79 ring-4 CBE YES +H79 ring-4 CBA YES +H79 ring-4 CBD YES +H79 ring-4 CBC YES +H79 ring-4 CBB YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +H79 acedrg 311 'dictionary generator' +H79 'acedrg_database' 12 'data source' +H79 rdkit 2019.09.1 'Chemoinformatics tool' +H79 servalcat 0.4.93 'optimization tool' +H79 metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/H9C.cif b/h/H9C.cif new file mode 100644 index 000000000..6e13a7998 --- /dev/null +++ b/h/H9C.cif @@ -0,0 +1,463 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +H9C H9C Bis(1,10-phenanthroline)platinum(II) NON-POLYMER 44 28 . + +data_comp_H9C +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +H9C PT PT PT PT 0.00 -5.447 -2.014 -0.236 +H9C N1 N1 N NRD6 1 -5.825 -0.590 -1.670 +H9C C1 C1 C CR16 0 -5.429 -0.490 -2.931 +H9C C2 C2 C CR16 0 -5.785 0.567 -3.781 +H9C C3 C3 C CR16 0 -6.570 1.561 -3.295 +H9C C4 C4 C CR66 0 -7.009 1.514 -1.964 +H9C C5 C5 C CR16 0 -7.836 2.523 -1.376 +H9C C6 C6 C CR16 0 -8.230 2.439 -0.095 +H9C C7 C7 C CR66 0 -7.841 1.334 0.727 +H9C C8 C8 C CR16 0 -8.230 1.202 2.068 +H9C C9 C9 C CR16 0 -7.824 0.124 2.784 +H9C C10 C10 C CR16 0 -7.017 -0.838 2.159 +H9C N2 N2 N NRD6 1 -6.611 -0.757 0.899 +H9C C11 C11 C CR66 0 -7.027 0.318 0.185 +H9C C12 C12 C CR66 0 -6.602 0.410 -1.187 +H9C N3 N3 N NRD6 1 -4.989 -3.676 -1.357 +H9C C13 C13 C CR16 0 -5.305 -4.009 -2.600 +H9C C14 C14 C CR16 0 -4.904 -5.203 -3.217 +H9C C15 C15 C CR16 0 -4.156 -6.085 -2.507 +H9C C16 C16 C CR66 0 -3.801 -5.792 -1.184 +H9C C17 C17 C CR16 0 -3.018 -6.670 -0.370 +H9C C18 C18 C CR16 0 -2.704 -6.349 0.896 +H9C C19 C19 C CR66 0 -3.137 -5.114 1.475 +H9C C20 C20 C CR16 0 -2.831 -4.734 2.790 +H9C C21 C21 C CR16 0 -3.275 -3.545 3.269 +H9C C22 C22 C CR16 0 -4.035 -2.720 2.427 +H9C N4 N4 N NRD6 1 -4.362 -3.034 1.182 +H9C C23 C23 C CR66 0 -3.909 -4.219 0.706 +H9C C24 C24 C CR66 0 -4.249 -4.565 -0.650 +H9C H1 H1 H H 0 -4.887 -1.176 -3.279 +H9C H2 H2 H H 0 -5.482 0.586 -4.672 +H9C H3 H3 H H 0 -6.818 2.282 -3.846 +H9C H5 H5 H H 0 -8.104 3.259 -1.899 +H9C H6 H6 H H 0 -8.774 3.115 0.270 +H9C H8 H8 H H 0 -8.775 1.858 2.465 +H9C H9 H9 H H 0 -8.078 0.021 3.684 +H9C H10 H10 H H 0 -6.738 -1.580 2.665 +H9C H13 H13 H H 0 -5.821 -3.403 -3.101 +H9C H14 H14 H H 0 -5.151 -5.387 -4.106 +H9C H15 H15 H H 0 -3.879 -6.895 -2.899 +H9C H17 H17 H H 0 -2.722 -7.489 -0.730 +H9C H18 H18 H H 0 -2.187 -6.943 1.413 +H9C H20 H20 H H 0 -2.316 -5.303 3.335 +H9C H21 H21 H H 0 -3.076 -3.277 4.148 +H9C H22 H22 H H 0 -4.341 -1.899 2.769 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +H9C N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +H9C C1 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +H9C C2 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +H9C C3 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +H9C C4 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +H9C C5 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +H9C C6 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +H9C C7 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +H9C C8 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +H9C C9 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +H9C C10 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +H9C N2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +H9C C11 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +H9C C12 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +H9C N3 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +H9C C13 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +H9C C14 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +H9C C15 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +H9C C16 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +H9C C17 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +H9C C18 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +H9C C19 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +H9C C20 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +H9C C21 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +H9C C22 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +H9C N4 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +H9C C23 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +H9C C24 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +H9C H1 H(C[6a]C[6a]N[6a]) +H9C H2 H(C[6a]C[6a]2) +H9C H3 H(C[6a]C[6a,6a]C[6a]) +H9C H5 H(C[6a]C[6a,6a]C[6a]) +H9C H6 H(C[6a]C[6a,6a]C[6a]) +H9C H8 H(C[6a]C[6a,6a]C[6a]) +H9C H9 H(C[6a]C[6a]2) +H9C H10 H(C[6a]C[6a]N[6a]) +H9C H13 H(C[6a]C[6a]N[6a]) +H9C H14 H(C[6a]C[6a]2) +H9C H15 H(C[6a]C[6a,6a]C[6a]) +H9C H17 H(C[6a]C[6a,6a]C[6a]) +H9C H18 H(C[6a]C[6a,6a]C[6a]) +H9C H20 H(C[6a]C[6a,6a]C[6a]) +H9C H21 H(C[6a]C[6a]2) +H9C H22 H(C[6a]C[6a]N[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +H9C N1 PT SINGLE n 2.02 0.03 2.02 0.03 +H9C N3 PT SINGLE n 2.02 0.03 2.02 0.03 +H9C PT N2 SINGLE n 2.02 0.03 2.02 0.03 +H9C PT N4 SINGLE n 2.02 0.03 2.02 0.03 +H9C C2 C3 DOUBLE y 1.357 0.0130 1.357 0.0130 +H9C C1 C2 SINGLE y 1.402 0.0103 1.402 0.0103 +H9C C3 C4 SINGLE y 1.402 0.0145 1.402 0.0145 +H9C C13 C14 SINGLE y 1.402 0.0103 1.402 0.0103 +H9C C14 C15 DOUBLE y 1.357 0.0130 1.357 0.0130 +H9C N1 C1 DOUBLE y 1.325 0.0104 1.325 0.0104 +H9C N3 C13 DOUBLE y 1.325 0.0104 1.325 0.0104 +H9C C15 C16 SINGLE y 1.402 0.0145 1.402 0.0145 +H9C C4 C5 SINGLE y 1.430 0.0157 1.430 0.0157 +H9C C4 C12 DOUBLE y 1.411 0.0106 1.411 0.0106 +H9C N1 C12 SINGLE y 1.358 0.0123 1.358 0.0123 +H9C C5 C6 DOUBLE y 1.341 0.0158 1.341 0.0158 +H9C N3 C24 SINGLE y 1.358 0.0123 1.358 0.0123 +H9C C16 C24 DOUBLE y 1.411 0.0106 1.411 0.0106 +H9C C16 C17 SINGLE y 1.430 0.0157 1.430 0.0157 +H9C C11 C12 SINGLE y 1.445 0.0118 1.445 0.0118 +H9C C23 C24 SINGLE y 1.445 0.0118 1.445 0.0118 +H9C C17 C18 DOUBLE y 1.341 0.0158 1.341 0.0158 +H9C C6 C7 SINGLE y 1.430 0.0157 1.430 0.0157 +H9C C7 C11 DOUBLE y 1.411 0.0106 1.411 0.0106 +H9C N2 C11 SINGLE y 1.358 0.0123 1.358 0.0123 +H9C N4 C23 DOUBLE y 1.358 0.0123 1.358 0.0123 +H9C C19 C23 SINGLE y 1.411 0.0106 1.411 0.0106 +H9C C7 C8 SINGLE y 1.402 0.0145 1.402 0.0145 +H9C C10 N2 DOUBLE y 1.325 0.0104 1.325 0.0104 +H9C C18 C19 SINGLE y 1.430 0.0157 1.430 0.0157 +H9C C22 N4 SINGLE y 1.325 0.0104 1.325 0.0104 +H9C C19 C20 DOUBLE y 1.402 0.0145 1.402 0.0145 +H9C C8 C9 DOUBLE y 1.357 0.0130 1.357 0.0130 +H9C C9 C10 SINGLE y 1.402 0.0103 1.402 0.0103 +H9C C21 C22 DOUBLE y 1.402 0.0103 1.402 0.0103 +H9C C20 C21 SINGLE y 1.357 0.0130 1.357 0.0130 +H9C C1 H1 SINGLE n 1.085 0.0150 0.942 0.0200 +H9C C2 H2 SINGLE n 1.085 0.0150 0.941 0.0183 +H9C C3 H3 SINGLE n 1.085 0.0150 0.941 0.0175 +H9C C5 H5 SINGLE n 1.085 0.0150 0.942 0.0181 +H9C C6 H6 SINGLE n 1.085 0.0150 0.942 0.0181 +H9C C8 H8 SINGLE n 1.085 0.0150 0.941 0.0175 +H9C C9 H9 SINGLE n 1.085 0.0150 0.941 0.0183 +H9C C10 H10 SINGLE n 1.085 0.0150 0.942 0.0200 +H9C C13 H13 SINGLE n 1.085 0.0150 0.942 0.0200 +H9C C14 H14 SINGLE n 1.085 0.0150 0.941 0.0183 +H9C C15 H15 SINGLE n 1.085 0.0150 0.941 0.0175 +H9C C17 H17 SINGLE n 1.085 0.0150 0.942 0.0181 +H9C C18 H18 SINGLE n 1.085 0.0150 0.942 0.0181 +H9C C20 H20 SINGLE n 1.085 0.0150 0.941 0.0175 +H9C C21 H21 SINGLE n 1.085 0.0150 0.941 0.0183 +H9C C22 H22 SINGLE n 1.085 0.0150 0.942 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +H9C PT N1 C1 121.2295 5.0 +H9C PT N1 C12 121.2295 5.0 +H9C PT N3 C13 121.2295 5.0 +H9C PT N3 C24 121.2295 5.0 +H9C PT N2 C11 121.2295 5.0 +H9C PT N2 C10 121.2295 5.0 +H9C PT N4 C23 121.2295 5.0 +H9C PT N4 C22 121.2295 5.0 +H9C C1 N1 C12 117.541 1.50 +H9C C2 C1 N1 124.025 1.50 +H9C C2 C1 H1 118.192 1.50 +H9C N1 C1 H1 117.783 1.50 +H9C C3 C2 C1 118.847 1.50 +H9C C3 C2 H2 120.684 1.50 +H9C C1 C2 H2 120.469 1.50 +H9C C2 C3 C4 119.906 1.50 +H9C C2 C3 H3 120.215 1.50 +H9C C4 C3 H3 119.879 1.50 +H9C C3 C4 C5 122.948 1.50 +H9C C3 C4 C12 117.387 1.50 +H9C C5 C4 C12 119.665 1.50 +H9C C4 C5 C6 121.167 1.50 +H9C C4 C5 H5 119.198 1.50 +H9C C6 C5 H5 119.635 1.50 +H9C C5 C6 C7 121.167 1.50 +H9C C5 C6 H6 119.635 1.50 +H9C C7 C6 H6 119.198 1.50 +H9C C6 C7 C11 119.660 1.50 +H9C C6 C7 C8 122.953 1.50 +H9C C11 C7 C8 117.387 1.50 +H9C C7 C8 C9 119.906 1.50 +H9C C7 C8 H8 119.879 1.50 +H9C C9 C8 H8 120.215 1.50 +H9C C8 C9 C10 118.847 1.50 +H9C C8 C9 H9 120.684 1.50 +H9C C10 C9 H9 120.469 1.50 +H9C N2 C10 C9 124.025 1.50 +H9C N2 C10 H10 117.783 1.50 +H9C C9 C10 H10 118.192 1.50 +H9C C11 N2 C10 117.541 1.50 +H9C C12 C11 C7 119.168 1.50 +H9C C12 C11 N2 118.538 1.50 +H9C C7 C11 N2 122.294 1.50 +H9C C4 C12 N1 122.294 1.50 +H9C C4 C12 C11 119.168 1.50 +H9C N1 C12 C11 118.538 1.50 +H9C C13 N3 C24 117.541 1.50 +H9C C14 C13 N3 124.025 1.50 +H9C C14 C13 H13 118.192 1.50 +H9C N3 C13 H13 117.783 1.50 +H9C C13 C14 C15 118.847 1.50 +H9C C13 C14 H14 120.469 1.50 +H9C C15 C14 H14 120.684 1.50 +H9C C14 C15 C16 119.906 1.50 +H9C C14 C15 H15 120.215 1.50 +H9C C16 C15 H15 119.879 1.50 +H9C C15 C16 C24 117.382 1.50 +H9C C15 C16 C17 122.953 1.50 +H9C C24 C16 C17 119.665 1.50 +H9C C16 C17 C18 121.167 1.50 +H9C C16 C17 H17 119.198 1.50 +H9C C18 C17 H17 119.635 1.50 +H9C C17 C18 C19 121.167 1.50 +H9C C17 C18 H18 119.635 1.50 +H9C C19 C18 H18 119.198 1.50 +H9C C23 C19 C18 119.660 1.50 +H9C C23 C19 C20 117.387 1.50 +H9C C18 C19 C20 122.953 1.50 +H9C C19 C20 C21 119.906 1.50 +H9C C19 C20 H20 119.879 1.50 +H9C C21 C20 H20 120.215 1.50 +H9C C22 C21 C20 118.847 1.50 +H9C C22 C21 H21 120.469 1.50 +H9C C20 C21 H21 120.684 1.50 +H9C N4 C22 C21 124.025 1.50 +H9C N4 C22 H22 117.783 1.50 +H9C C21 C22 H22 118.192 1.50 +H9C C23 N4 C22 117.541 1.50 +H9C C24 C23 N4 118.538 1.50 +H9C C24 C23 C19 119.168 1.50 +H9C N4 C23 C19 122.294 1.50 +H9C N3 C24 C16 122.294 1.50 +H9C N3 C24 C23 118.538 1.50 +H9C C16 C24 C23 119.168 1.50 +H9C N1 PT N3 90.01 6.28 +H9C N1 PT N2 90.01 6.28 +H9C N1 PT N4 180.0 5.03 +H9C N3 PT N2 180.0 5.03 +H9C N3 PT N4 90.01 6.28 +H9C N2 PT N4 90.01 6.28 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +H9C const_0 C2 C1 N1 C12 0.000 0.0 1 +H9C const_1 C4 C12 N1 C1 0.000 0.0 1 +H9C const_2 C9 C10 N2 C11 0.000 0.0 1 +H9C const_3 C12 C11 N2 C10 180.000 0.0 1 +H9C const_4 C7 C11 C12 C4 0.000 0.0 1 +H9C const_5 C14 C13 N3 C24 0.000 0.0 1 +H9C const_6 C16 C24 N3 C13 0.000 0.0 1 +H9C const_7 N3 C13 C14 C15 0.000 0.0 1 +H9C const_8 C13 C14 C15 C16 0.000 0.0 1 +H9C const_9 C14 C15 C16 C24 0.000 0.0 1 +H9C const_10 C15 C16 C17 C18 180.000 0.0 1 +H9C const_11 C15 C16 C24 N3 0.000 0.0 1 +H9C const_12 C16 C17 C18 C19 0.000 0.0 1 +H9C const_13 N1 C1 C2 C3 0.000 0.0 1 +H9C const_14 C17 C18 C19 C23 0.000 0.0 1 +H9C const_15 C23 C19 C20 C21 0.000 0.0 1 +H9C const_16 C18 C19 C23 C24 0.000 0.0 1 +H9C const_17 C19 C20 C21 C22 0.000 0.0 1 +H9C const_18 C20 C21 C22 N4 0.000 0.0 1 +H9C const_19 C21 C22 N4 C23 0.000 0.0 1 +H9C const_20 C24 C23 N4 C22 180.000 0.0 1 +H9C const_21 N4 C23 C24 N3 0.000 0.0 1 +H9C const_22 C1 C2 C3 C4 0.000 0.0 1 +H9C const_23 C2 C3 C4 C5 180.000 0.0 1 +H9C const_24 N1 C12 C4 C3 0.000 0.0 1 +H9C const_25 C3 C4 C5 C6 180.000 0.0 1 +H9C const_26 C4 C5 C6 C7 0.000 0.0 1 +H9C const_27 C5 C6 C7 C11 0.000 0.0 1 +H9C const_28 C12 C11 C7 C6 0.000 0.0 1 +H9C const_29 C6 C7 C8 C9 180.000 0.0 1 +H9C const_30 C7 C8 C9 C10 0.000 0.0 1 +H9C const_31 N2 C10 C9 C8 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +H9C plan-7 PT 0.060 +H9C plan-7 N1 0.060 +H9C plan-7 C1 0.060 +H9C plan-7 C12 0.060 +H9C plan-8 PT 0.060 +H9C plan-8 N3 0.060 +H9C plan-8 C13 0.060 +H9C plan-8 C24 0.060 +H9C plan-9 PT 0.060 +H9C plan-9 N2 0.060 +H9C plan-9 C11 0.060 +H9C plan-9 C10 0.060 +H9C plan-10 PT 0.060 +H9C plan-10 N4 0.060 +H9C plan-10 C23 0.060 +H9C plan-10 C22 0.060 +H9C plan-1 C1 0.020 +H9C plan-1 C11 0.020 +H9C plan-1 C12 0.020 +H9C plan-1 C2 0.020 +H9C plan-1 C3 0.020 +H9C plan-1 C4 0.020 +H9C plan-1 C5 0.020 +H9C plan-1 H1 0.020 +H9C plan-1 H2 0.020 +H9C plan-1 H3 0.020 +H9C plan-1 N1 0.020 +H9C plan-2 C10 0.020 +H9C plan-2 C11 0.020 +H9C plan-2 C12 0.020 +H9C plan-2 C6 0.020 +H9C plan-2 C7 0.020 +H9C plan-2 C8 0.020 +H9C plan-2 C9 0.020 +H9C plan-2 H10 0.020 +H9C plan-2 H8 0.020 +H9C plan-2 H9 0.020 +H9C plan-2 N2 0.020 +H9C plan-3 C11 0.020 +H9C plan-3 C12 0.020 +H9C plan-3 C3 0.020 +H9C plan-3 C4 0.020 +H9C plan-3 C5 0.020 +H9C plan-3 C6 0.020 +H9C plan-3 C7 0.020 +H9C plan-3 C8 0.020 +H9C plan-3 H5 0.020 +H9C plan-3 H6 0.020 +H9C plan-3 N1 0.020 +H9C plan-3 N2 0.020 +H9C plan-4 C13 0.020 +H9C plan-4 C14 0.020 +H9C plan-4 C15 0.020 +H9C plan-4 C16 0.020 +H9C plan-4 C17 0.020 +H9C plan-4 C23 0.020 +H9C plan-4 C24 0.020 +H9C plan-4 H13 0.020 +H9C plan-4 H14 0.020 +H9C plan-4 H15 0.020 +H9C plan-4 N3 0.020 +H9C plan-5 C15 0.020 +H9C plan-5 C16 0.020 +H9C plan-5 C17 0.020 +H9C plan-5 C18 0.020 +H9C plan-5 C19 0.020 +H9C plan-5 C20 0.020 +H9C plan-5 C23 0.020 +H9C plan-5 C24 0.020 +H9C plan-5 H17 0.020 +H9C plan-5 H18 0.020 +H9C plan-5 N3 0.020 +H9C plan-5 N4 0.020 +H9C plan-6 C18 0.020 +H9C plan-6 C19 0.020 +H9C plan-6 C20 0.020 +H9C plan-6 C21 0.020 +H9C plan-6 C22 0.020 +H9C plan-6 C23 0.020 +H9C plan-6 C24 0.020 +H9C plan-6 H20 0.020 +H9C plan-6 H21 0.020 +H9C plan-6 H22 0.020 +H9C plan-6 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +H9C ring-1 N1 YES +H9C ring-1 C1 YES +H9C ring-1 C2 YES +H9C ring-1 C3 YES +H9C ring-1 C4 YES +H9C ring-1 C12 YES +H9C ring-2 C7 YES +H9C ring-2 C8 YES +H9C ring-2 C9 YES +H9C ring-2 C10 YES +H9C ring-2 N2 YES +H9C ring-2 C11 YES +H9C ring-3 C4 YES +H9C ring-3 C5 YES +H9C ring-3 C6 YES +H9C ring-3 C7 YES +H9C ring-3 C11 YES +H9C ring-3 C12 YES +H9C ring-4 N3 YES +H9C ring-4 C13 YES +H9C ring-4 C14 YES +H9C ring-4 C15 YES +H9C ring-4 C16 YES +H9C ring-4 C24 YES +H9C ring-5 C16 YES +H9C ring-5 C17 YES +H9C ring-5 C18 YES +H9C ring-5 C19 YES +H9C ring-5 C23 YES +H9C ring-5 C24 YES +H9C ring-6 C19 YES +H9C ring-6 C20 YES +H9C ring-6 C21 YES +H9C ring-6 C22 YES +H9C ring-6 N4 YES +H9C ring-6 C23 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +H9C acedrg 311 'dictionary generator' +H9C 'acedrg_database' 12 'data source' +H9C rdkit 2019.09.1 'Chemoinformatics tool' +H9C servalcat 0.4.93 'optimization tool' +H9C metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HAS.cif b/h/HAS.cif index 06e5565d1..3d2fae9e5 100644 --- a/h/HAS.cif +++ b/h/HAS.cif @@ -7,145 +7,146 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HAS HAS 'HEME-AS ' NON-POLYMER 127 65 . +HAS HAS HEME-AS NON-POLYMER 126 64 . data_comp_HAS loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HAS O2D O OC -0.500 0.000 0.000 0.000 -HAS CGD C C 0.000 0.349 -0.104 -1.197 -HAS O1D O OC -0.500 0.055 0.752 -2.060 -HAS CBD C CH2 0.000 1.153 -1.316 -1.619 -HAS HBD1 H H 0.000 1.342 -1.238 -2.691 -HAS HBD2 H H 0.000 0.551 -2.205 -1.420 -HAS CAD C CH2 0.000 2.479 -1.421 -0.874 -HAS HAD1 H H 0.000 2.264 -1.424 0.197 -HAS HAD2 H H 0.000 3.074 -0.539 -1.121 -HAS C3D C CR5 0.000 3.255 -2.677 -1.240 -HAS C2D C CR5 0.000 4.287 -2.766 -2.099 -HAS CMD C C1 0.000 4.871 -1.660 -2.854 -HAS HMD H H 0.000 4.222 -0.841 -3.114 -HAS OMD O O 0.000 6.026 -1.590 -3.213 -HAS C1D C CR5 0.000 4.693 -4.153 -2.109 -HAS CHB C C1 0.000 5.705 -4.664 -2.892 -HAS HHB H H 0.000 6.222 -3.979 -3.542 -HAS C4D C CR5 0.000 3.034 -4.000 -0.721 -HAS CHA C C1 0.000 2.094 -4.296 0.237 -HAS HHA H H 0.000 1.440 -3.500 0.552 -HAS ND N NR5 0.000 3.923 -4.906 -1.250 -HAS FE FE FE 0.000 4.083 -6.820 -0.832 -HAS NC N NR5 0.000 4.413 -8.666 -0.247 -HAS C4C C CR5 0.000 3.753 -9.377 0.732 -HAS CHD C C1 0.000 2.730 -8.867 1.509 -HAS HHD H H 0.000 2.293 -9.522 2.244 -HAS C3C C CR5 0.000 4.270 -10.723 0.846 -HAS CAC C C1 0.000 3.810 -11.707 1.707 -HAS HAC H H 0.000 2.816 -11.609 2.109 -HAS CBC C C2 0.000 4.570 -12.823 2.083 -HAS HBC2 H H 0.000 4.174 -13.580 2.767 -HAS HBC1 H H 0.000 5.585 -12.976 1.706 -HAS C2C C CR5 0.000 5.260 -10.828 -0.068 -HAS CMC C CH3 0.000 6.172 -12.022 -0.301 -HAS HMC3 H H 0.000 6.094 -12.338 -1.310 -HAS HMC2 H H 0.000 7.175 -11.749 -0.096 -HAS HMC1 H H 0.000 5.887 -12.818 0.338 -HAS C1C C CR5 0.000 5.332 -9.561 -0.748 -HAS CHC C C1 0.000 6.202 -9.293 -1.781 -HAS HHC H H 0.000 6.848 -10.092 -2.104 -HAS NA N NR5 0.000 2.666 -6.642 0.519 -HAS C4A C CR5 0.000 2.224 -7.587 1.418 -HAS C3A C CR5 0.000 1.200 -7.042 2.292 -HAS CMA C CH3 0.000 0.524 -7.744 3.461 -HAS HMA3 H H 0.000 0.754 -7.237 4.363 -HAS HMA2 H H 0.000 -0.526 -7.744 3.318 -HAS HMA1 H H 0.000 0.869 -8.745 3.524 -HAS C2A C CR5 0.000 1.007 -5.765 1.909 -HAS CAA C CH2 0.000 0.010 -4.770 2.490 -HAS HAA1 H H 0.000 -0.917 -5.314 2.682 -HAS HAA2 H H 0.000 -0.168 -4.007 1.729 -HAS CBA C CH2 0.000 0.489 -4.103 3.782 -HAS HBA1 H H 0.000 1.418 -3.572 3.565 -HAS HBA2 H H 0.000 0.681 -4.887 4.518 -HAS CGA C C 0.000 -0.534 -3.129 4.335 -HAS O2A O OC -0.500 -0.473 -1.924 4.004 -HAS O1A O OC -0.500 -1.433 -3.571 5.084 -HAS C1A C CR5 0.000 1.922 -5.523 0.822 -HAS NB N NR5 0.000 5.572 -6.967 -2.113 -HAS C4B C CR5 0.000 6.313 -8.087 -2.435 -HAS C3B C CR5 0.000 7.290 -7.796 -3.473 -HAS C2B C CR5 0.000 7.168 -6.488 -3.751 -HAS CMB C CH3 0.000 8.017 -5.710 -4.743 -HAS HMB3 H H 0.000 7.393 -5.278 -5.483 -HAS HMB2 H H 0.000 8.543 -4.942 -4.237 -HAS HMB1 H H 0.000 8.711 -6.363 -5.208 -HAS C1B C CR5 0.000 6.108 -5.977 -2.910 -HAS C11 C CH1 0.000 8.230 -8.753 -4.196 -HAS H11 H H 0.000 8.824 -8.157 -4.904 -HAS O11 O OH1 0.000 9.143 -9.364 -3.280 -HAS HO1 H H 0.000 9.727 -9.965 -3.761 -HAS C12 C CH2 0.000 7.486 -9.825 -5.010 -HAS H121 H H 0.000 6.716 -9.307 -5.586 -HAS H122 H H 0.000 7.012 -10.495 -4.290 -HAS C13 C CH2 0.000 8.371 -10.634 -5.954 -HAS H131 H H 0.000 9.205 -11.019 -5.364 -HAS H132 H H 0.000 8.750 -9.945 -6.712 -HAS C14 C C1 0.000 7.643 -11.801 -6.639 -HAS H14 H H 0.000 6.723 -12.153 -6.203 -HAS C15 C C 0.000 8.111 -12.434 -7.800 -HAS C26 C CH3 0.000 9.384 -12.001 -8.507 -HAS H263 H H 0.000 9.295 -10.991 -8.817 -HAS H262 H H 0.000 10.209 -12.093 -7.847 -HAS H261 H H 0.000 9.547 -12.614 -9.357 -HAS C16 C CH2 0.000 7.327 -13.583 -8.415 -HAS H161 H H 0.000 7.154 -13.349 -9.467 -HAS H162 H H 0.000 6.369 -13.654 -7.896 -HAS C17 C CH2 0.000 8.068 -14.910 -8.302 -HAS H171 H H 0.000 8.431 -15.011 -7.277 -HAS H172 H H 0.000 8.918 -14.884 -8.987 -HAS C18 C C1 0.000 7.170 -16.102 -8.646 -HAS H18 H H 0.000 6.305 -15.927 -9.264 -HAS C19 C C 0.000 7.412 -17.405 -8.201 -HAS C27 C CH3 0.000 8.582 -17.737 -7.286 -HAS H273 H H 0.000 9.494 -17.478 -7.763 -HAS H272 H H 0.000 8.495 -17.192 -6.381 -HAS H271 H H 0.000 8.584 -18.775 -7.070 -HAS C20 C CH2 0.000 6.467 -18.532 -8.584 -HAS H201 H H 0.000 5.622 -18.098 -9.123 -HAS H202 H H 0.000 6.109 -19.001 -7.665 -HAS C21 C CH2 0.000 7.149 -19.580 -9.460 -HAS H211 H H 0.000 8.144 -19.766 -9.052 -HAS H212 H H 0.000 7.240 -19.170 -10.468 -HAS C22 C C1 0.000 6.363 -20.895 -9.512 -HAS H22 H H 0.000 5.287 -20.861 -9.469 -HAS C23 C C 0.000 6.998 -22.138 -9.613 -HAS C25 C CH3 0.000 8.513 -22.266 -9.652 -HAS H253 H H 0.000 8.894 -21.739 -10.490 -HAS H252 H H 0.000 8.929 -21.860 -8.765 -HAS H251 H H 0.000 8.784 -23.289 -9.730 -HAS C24 C CH2 0.000 6.178 -23.417 -9.638 -HAS H241 H H 0.000 5.289 -23.246 -9.027 -HAS H242 H H 0.000 6.785 -24.203 -9.184 -HAS C28 C CH2 0.000 5.761 -23.839 -11.031 -HAS H281 H H 0.000 6.662 -24.101 -11.590 -HAS H282 H H 0.000 5.271 -22.989 -11.511 -HAS C29 C C1 0.000 4.804 -25.038 -11.010 -HAS H29 H H 0.000 4.539 -25.458 -10.055 -HAS C30 C C 0.000 4.254 -25.617 -12.161 -HAS C32 C CH3 0.000 4.575 -25.096 -13.552 -HAS H323 H H 0.000 4.274 -24.082 -13.632 -HAS H322 H H 0.000 5.618 -25.167 -13.728 -HAS H321 H H 0.000 4.058 -25.672 -14.277 -HAS C31 C CH3 0.000 3.308 -26.802 -12.069 -HAS H313 H H 0.000 3.799 -27.616 -11.599 -HAS H312 H H 0.000 2.453 -26.534 -11.500 -HAS H311 H H 0.000 3.003 -27.092 -13.042 +HAS FE FE FE FE 2.00 87.433 26.402 0.693 +HAS CHA CHA C C1 0 84.656 28.089 1.744 +HAS CHB CHB C C1 0 88.129 28.916 -1.536 +HAS CHC CHC C C1 0 90.248 24.764 -0.281 +HAS CHD CHD C C1 0 86.793 23.954 3.014 +HAS NA NA N NRD5 -1 85.955 26.073 2.169 +HAS C1A C1A C CR5 0 84.880 26.869 2.403 +HAS C2A C2A C CR5 0 84.080 26.272 3.360 +HAS C3A C3A C CR5 0 84.686 25.102 3.722 +HAS C4A C4A C CR5 0 85.844 24.991 2.984 +HAS CMA CMA C CH3 0 84.161 24.132 4.751 +HAS OMD OMD O O 0 87.053 31.742 -2.402 +HAS CAA CAA C CH2 0 82.789 26.823 3.912 +HAS CBA CBA C CH2 0 82.971 27.768 5.096 +HAS CGA CGA C C 0 81.669 28.236 5.740 +HAS O1A O1A O O 0 81.114 27.473 6.558 +HAS O2A O2A O OC -1 81.225 29.358 5.417 +HAS NB NB N NRD5 1 88.979 26.792 -0.709 +HAS C1B C1B C CR5 0 89.066 27.865 -1.540 +HAS C2B C2B C CR5 0 90.186 27.733 -2.331 +HAS C3B C3B C CR5 0 90.811 26.541 -1.991 +HAS C4B C4B C CR5 0 90.031 25.974 -0.968 +HAS CMB CMB C CH3 0 90.673 28.681 -3.398 +HAS NC NC N NRD5 -1 88.392 24.615 1.274 +HAS C1C C1C C CR5 0 89.544 24.128 0.758 +HAS C2C C2C C CR5 0 89.894 22.950 1.419 +HAS C3C C3C C CR5 0 88.900 22.692 2.404 +HAS C4C C4C C CR5 0 87.983 23.737 2.271 +HAS CMC CMC C CH3 0 91.113 22.107 1.157 +HAS CAC CAC C C1 0 88.762 21.566 3.381 +HAS CBC CBC C C2 0 89.381 20.422 3.586 +HAS ND ND N NRD5 1 86.516 28.232 0.188 +HAS C1D C1D C CR5 0 86.968 29.145 -0.759 +HAS C2D C2D C CR5 0 86.117 30.249 -0.795 +HAS C3D C3D C CR5 0 85.115 29.983 0.181 +HAS C4D C4D C CR5 0 85.390 28.747 0.743 +HAS CMD CMD C C1 0 86.181 31.452 -1.609 +HAS CAD CAD C CH2 0 83.955 30.878 0.524 +HAS CBD CBD C CH2 0 82.689 30.585 -0.276 +HAS CGD CGD C C 0 81.459 31.369 0.172 +HAS O1D O1D O O 0 81.142 32.386 -0.480 +HAS O2D O2D O OC -1 80.832 30.954 1.169 +HAS C11 C11 C CH1 0 92.082 25.985 -2.609 +HAS O11 O11 O OH1 0 93.016 25.701 -1.553 +HAS C12 C12 C CH2 0 91.813 24.753 -3.503 +HAS C13 C13 C CH2 0 92.889 24.421 -4.548 +HAS C14 C14 C C1 0 92.777 23.056 -5.181 +HAS C15 C15 C C 0 93.223 22.595 -6.365 +HAS C16 C16 C CH2 0 92.972 21.151 -6.764 +HAS C17 C17 C CH2 0 94.065 20.161 -6.314 +HAS C18 C18 C C1 0 93.837 18.729 -6.744 +HAS C19 C19 C C 0 94.402 17.587 -6.309 +HAS C20 C20 C CH2 0 93.922 16.247 -6.839 +HAS C21 C21 C CH2 0 94.644 15.743 -8.106 +HAS C22 C22 C C1 0 94.633 14.236 -8.233 +HAS C23 C23 C C 0 95.602 13.314 -8.076 +HAS C24 C24 C CH2 0 95.248 11.837 -8.097 +HAS C25 C25 C CH3 0 97.080 13.594 -7.891 +HAS C26 C26 C CH3 0 93.990 23.399 -7.395 +HAS C27 C27 C CH3 0 95.530 17.492 -5.303 +HAS C28 C28 C CH2 0 95.190 11.195 -9.497 +HAS C29 C29 C C1 0 94.832 9.726 -9.494 +HAS C30 C30 C C 0 94.480 8.910 -10.494 +HAS C31 C31 C CH3 0 94.118 7.455 -10.225 +HAS C32 C32 C CH3 0 94.401 9.281 -11.971 +HAS HHA HHA H H 0 83.875 28.544 2.021 +HAS HHB HHB H H 0 88.287 29.592 -2.176 +HAS HHC HHC H H 0 90.998 24.280 -0.594 +HAS HHD HHD H H 0 86.607 23.276 3.646 +HAS HMA1 HMA1 H H 0 84.583 23.265 4.644 +HAS HMA2 HMA2 H H 0 83.203 24.020 4.643 +HAS HMA3 HMA3 H H 0 84.347 24.470 5.641 +HAS HAA1 HAA1 H H 0 82.199 26.088 4.184 +HAS HAA2 HAA2 H H 0 82.309 27.303 3.201 +HAS HBA1 HBA1 H H 0 83.474 28.560 4.795 +HAS HBA2 HBA2 H H 0 83.515 27.316 5.781 +HAS HMB1 HMB1 H H 0 91.615 28.874 -3.262 +HAS HMB2 HMB2 H H 0 90.179 29.514 -3.365 +HAS HMB3 HMB3 H H 0 90.553 28.274 -4.272 +HAS HMC1 HMC1 H H 0 91.427 21.719 1.988 +HAS HMC2 HMC2 H H 0 91.823 22.651 0.783 +HAS HMC3 HMC3 H H 0 90.890 21.396 0.534 +HAS HAC HAC H H 0 88.086 21.683 4.029 +HAS HBC1 HBC1 H H 0 89.124 19.876 4.310 +HAS HBC2 HBC2 H H 0 90.062 20.134 3.003 +HAS HMD HMD H H 0 85.473 32.066 -1.528 +HAS HAD1 HAD1 H H 0 84.207 31.816 0.383 +HAS HAD2 HAD2 H H 0 83.748 30.793 1.481 +HAS HBD1 HBD1 H H 0 82.488 29.623 -0.210 +HAS HBD2 HBD2 H H 0 82.861 30.787 -1.225 +HAS H11 H11 H H 0 92.497 26.678 -3.189 +HAS HO1 HO1 H H 0 93.804 25.602 -1.868 +HAS H121 H121 H H 0 90.963 24.888 -3.972 +HAS H122 H122 H H 0 91.694 23.972 -2.922 +HAS H131 H131 H H 0 93.774 24.500 -4.128 +HAS H132 H132 H H 0 92.853 25.105 -5.249 +HAS H14 H14 H H 0 92.324 22.421 -4.633 +HAS H161 H161 H H 0 92.884 21.096 -7.739 +HAS H162 H162 H H 0 92.116 20.861 -6.383 +HAS H171 H171 H H 0 94.132 20.194 -5.339 +HAS H172 H172 H H 0 94.927 20.463 -6.663 +HAS H18 H18 H H 0 93.200 18.635 -7.447 +HAS H201 H201 H H 0 92.965 16.314 -7.038 +HAS H202 H202 H H 0 94.019 15.574 -6.131 +HAS H211 H211 H H 0 95.561 16.073 -8.105 +HAS H212 H212 H H 0 94.210 16.131 -8.892 +HAS H22 H22 H H 0 93.776 13.899 -8.474 +HAS H241 H241 H H 0 94.374 11.721 -7.669 +HAS H242 H242 H H 0 95.899 11.343 -7.556 +HAS H251 H251 H H 0 97.260 14.540 -7.954 +HAS H252 H252 H H 0 97.589 13.135 -8.579 +HAS H253 H253 H H 0 97.365 13.276 -7.021 +HAS H261 H261 H H 0 94.154 24.296 -7.076 +HAS H262 H262 H H 0 93.479 23.447 -8.217 +HAS H263 H263 H H 0 94.842 22.971 -7.575 +HAS H271 H271 H H 0 95.828 18.373 -5.038 +HAS H272 H272 H H 0 96.278 17.015 -5.695 +HAS H273 H273 H H 0 95.225 17.013 -4.517 +HAS H281 H281 H H 0 96.057 11.309 -9.934 +HAS H282 H282 H H 0 94.536 11.681 -10.038 +HAS H29 H29 H H 0 94.880 9.327 -8.630 +HAS H311 H311 H H 0 94.166 7.264 -9.275 +HAS H312 H312 H H 0 94.735 6.872 -10.694 +HAS H313 H313 H H 0 93.215 7.279 -10.534 +HAS H321 H321 H H 0 94.654 10.205 -12.104 +HAS H322 H322 H H 0 93.495 9.156 -12.293 +HAS H323 H323 H H 0 95.002 8.717 -12.484 loop_ _chem_comp_tree.comp_id @@ -153,285 +154,417 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HAS O2D n/a CGD START -HAS CGD O2D CBD . -HAS O1D CGD . . -HAS CBD CGD CAD . -HAS HBD1 CBD . . -HAS HBD2 CBD . . -HAS CAD CBD C3D . -HAS HAD1 CAD . . -HAS HAD2 CAD . . -HAS C3D CAD C4D . -HAS C2D C3D C1D . -HAS CMD C2D OMD . -HAS HMD CMD . . -HAS OMD CMD . . -HAS C1D C2D CHB . -HAS CHB C1D HHB . -HAS HHB CHB . . -HAS C4D C3D ND . -HAS CHA C4D HHA . -HAS HHA CHA . . -HAS ND C4D FE . -HAS FE ND NB . -HAS NC FE C4C . -HAS C4C NC C3C . -HAS CHD C4C HHD . -HAS HHD CHD . . -HAS C3C C4C C2C . -HAS CAC C3C CBC . -HAS HAC CAC . . -HAS CBC CAC HBC1 . -HAS HBC2 CBC . . -HAS HBC1 CBC . . -HAS C2C C3C C1C . -HAS CMC C2C HMC1 . -HAS HMC3 CMC . . -HAS HMC2 CMC . . -HAS HMC1 CMC . . -HAS C1C C2C CHC . -HAS CHC C1C HHC . -HAS HHC CHC . . -HAS NA FE C4A . -HAS C4A NA C3A . -HAS C3A C4A C2A . -HAS CMA C3A HMA1 . -HAS HMA3 CMA . . -HAS HMA2 CMA . . -HAS HMA1 CMA . . -HAS C2A C3A C1A . -HAS CAA C2A CBA . -HAS HAA1 CAA . . -HAS HAA2 CAA . . -HAS CBA CAA CGA . -HAS HBA1 CBA . . -HAS HBA2 CBA . . -HAS CGA CBA O1A . -HAS O2A CGA . . -HAS O1A CGA . . -HAS C1A C2A . . -HAS NB FE C4B . -HAS C4B NB C3B . -HAS C3B C4B C11 . -HAS C2B C3B C1B . -HAS CMB C2B HMB1 . -HAS HMB3 CMB . . -HAS HMB2 CMB . . -HAS HMB1 CMB . . -HAS C1B C2B . . -HAS C11 C3B C12 . -HAS H11 C11 . . -HAS O11 C11 HO1 . -HAS HO1 O11 . . -HAS C12 C11 C13 . -HAS H121 C12 . . -HAS H122 C12 . . -HAS C13 C12 C14 . -HAS H131 C13 . . -HAS H132 C13 . . -HAS C14 C13 C15 . -HAS H14 C14 . . -HAS C15 C14 C16 . -HAS C26 C15 H261 . -HAS H263 C26 . . -HAS H262 C26 . . -HAS H261 C26 . . -HAS C16 C15 C17 . -HAS H161 C16 . . -HAS H162 C16 . . -HAS C17 C16 C18 . -HAS H171 C17 . . -HAS H172 C17 . . -HAS C18 C17 C19 . -HAS H18 C18 . . -HAS C19 C18 C20 . -HAS C27 C19 H271 . -HAS H273 C27 . . -HAS H272 C27 . . -HAS H271 C27 . . -HAS C20 C19 C21 . -HAS H201 C20 . . -HAS H202 C20 . . -HAS C21 C20 C22 . -HAS H211 C21 . . -HAS H212 C21 . . -HAS C22 C21 C23 . -HAS H22 C22 . . -HAS C23 C22 C24 . -HAS C25 C23 H251 . -HAS H253 C25 . . -HAS H252 C25 . . -HAS H251 C25 . . -HAS C24 C23 C28 . -HAS H241 C24 . . -HAS H242 C24 . . -HAS C28 C24 C29 . -HAS H281 C28 . . -HAS H282 C28 . . -HAS C29 C28 C30 . -HAS H29 C29 . . -HAS C30 C29 C31 . -HAS C32 C30 H321 . -HAS H323 C32 . . -HAS H322 C32 . . -HAS H321 C32 . . -HAS C31 C30 H311 . -HAS H313 C31 . . -HAS H312 C31 . . -HAS H311 C31 . END -HAS CHA C1A . ADD -HAS CHB C1B . ADD -HAS CHC C4B . ADD -HAS CHD C4A . ADD -HAS NA C1A . ADD -HAS NB C1B . ADD -HAS NC C1C . ADD -HAS ND C1D . ADD +HAS O2D n/a CGD START +HAS CGD O2D CBD . +HAS O1D CGD . . +HAS CBD CGD CAD . +HAS HBD1 CBD . . +HAS HBD2 CBD . . +HAS CAD CBD C3D . +HAS HAD1 CAD . . +HAS HAD2 CAD . . +HAS C3D CAD C4D . +HAS C2D C3D C1D . +HAS CMD C2D OMD . +HAS HMD CMD . . +HAS OMD CMD . . +HAS C1D C2D CHB . +HAS CHB C1D HHB . +HAS HHB CHB . . +HAS C4D C3D ND . +HAS CHA C4D HHA . +HAS HHA CHA . . +HAS ND C4D FE . +HAS FE ND NB . +HAS NC FE C4C . +HAS C4C NC C3C . +HAS CHD C4C HHD . +HAS HHD CHD . . +HAS C3C C4C C2C . +HAS CAC C3C CBC . +HAS HAC CAC . . +HAS CBC CAC HBC1 . +HAS HBC2 CBC . . +HAS HBC1 CBC . . +HAS C2C C3C C1C . +HAS CMC C2C HMC1 . +HAS HMC3 CMC . . +HAS HMC2 CMC . . +HAS HMC1 CMC . . +HAS C1C C2C CHC . +HAS CHC C1C HHC . +HAS HHC CHC . . +HAS NA FE C4A . +HAS C4A NA C3A . +HAS C3A C4A C2A . +HAS CMA C3A HMA1 . +HAS HMA3 CMA . . +HAS HMA2 CMA . . +HAS HMA1 CMA . . +HAS C2A C3A C1A . +HAS CAA C2A CBA . +HAS HAA1 CAA . . +HAS HAA2 CAA . . +HAS CBA CAA CGA . +HAS HBA1 CBA . . +HAS HBA2 CBA . . +HAS CGA CBA O1A . +HAS O2A CGA . . +HAS O1A CGA . . +HAS C1A C2A . . +HAS NB FE C4B . +HAS C4B NB C3B . +HAS C3B C4B C11 . +HAS C2B C3B C1B . +HAS CMB C2B HMB1 . +HAS HMB3 CMB . . +HAS HMB2 CMB . . +HAS HMB1 CMB . . +HAS C1B C2B . . +HAS C11 C3B C12 . +HAS H11 C11 . . +HAS O11 C11 HO1 . +HAS HO1 O11 . . +HAS C12 C11 C13 . +HAS H121 C12 . . +HAS H122 C12 . . +HAS C13 C12 C14 . +HAS H131 C13 . . +HAS H132 C13 . . +HAS C14 C13 C15 . +HAS H14 C14 . . +HAS C15 C14 C16 . +HAS C26 C15 H261 . +HAS H263 C26 . . +HAS H262 C26 . . +HAS H261 C26 . . +HAS C16 C15 C17 . +HAS H161 C16 . . +HAS H162 C16 . . +HAS C17 C16 C18 . +HAS H171 C17 . . +HAS H172 C17 . . +HAS C18 C17 C19 . +HAS H18 C18 . . +HAS C19 C18 C20 . +HAS C27 C19 H271 . +HAS H273 C27 . . +HAS H272 C27 . . +HAS H271 C27 . . +HAS C20 C19 C21 . +HAS H201 C20 . . +HAS H202 C20 . . +HAS C21 C20 C22 . +HAS H211 C21 . . +HAS H212 C21 . . +HAS C22 C21 C23 . +HAS H22 C22 . . +HAS C23 C22 C24 . +HAS C25 C23 H251 . +HAS H253 C25 . . +HAS H252 C25 . . +HAS H251 C25 . . +HAS C24 C23 C28 . +HAS H241 C24 . . +HAS H242 C24 . . +HAS C28 C24 C29 . +HAS H281 C28 . . +HAS H282 C28 . . +HAS C29 C28 C30 . +HAS H29 C29 . . +HAS C30 C29 C31 . +HAS C32 C30 H321 . +HAS H323 C32 . . +HAS H322 C32 . . +HAS H321 C32 . . +HAS C31 C30 H311 . +HAS H313 C31 . . +HAS H312 C31 . . +HAS H311 C31 . END +HAS CHA C1A . ADD +HAS CHB C1B . ADD +HAS CHC C4B . ADD +HAS CHD C4A . ADD +HAS NA C1A . ADD +HAS NB C1B . ADD +HAS NC C1C . ADD +HAS ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HAS CHA C(C[5a]C[5a]N[5a])2(H) +HAS CHB C(C[5a]C[5a]N[5a])2(H) +HAS CHC C(C[5a]C[5a]N[5a])2(H) +HAS CHD C(C[5a]C[5a]N[5a])2(H) +HAS NA N[5a](C[5a]C[5a]C)2{2|C<4>} +HAS C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HAS C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HAS C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HAS C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HAS CMA C(C[5a]C[5a]2)(H)3 +HAS OMD O(CC[5a]H) +HAS CAA C(C[5a]C[5a]2)(CCHH)(H)2 +HAS CBA C(CC[5a]HH)(COO)(H)2 +HAS CGA C(CCHH)(O)2 +HAS O1A O(CCO) +HAS O2A O(CCO) +HAS NB N[5a](C[5a]C[5a]C)2{2|C<4>} +HAS C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HAS C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HAS C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHO){1|C<3>} +HAS C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HAS CMB C(C[5a]C[5a]2)(H)3 +HAS NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HAS C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HAS C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HAS C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HAS C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HAS CMC C(C[5a]C[5a]2)(H)3 +HAS CAC C(C[5a]C[5a]2)(CHH)(H) +HAS CBC C(CC[5a]H)(H)2 +HAS ND N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HAS C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HAS C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CHO){1|C<3>} +HAS C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HAS C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HAS CMD C(C[5a]C[5a]2)(H)(O) +HAS CAD C(C[5a]C[5a]2)(CCHH)(H)2 +HAS CBD C(CC[5a]HH)(COO)(H)2 +HAS CGD C(CCHH)(O)2 +HAS O1D O(CCO) +HAS O2D O(CCO) +HAS C11 C(C[5a]C[5a]2)(CCHH)(OH)(H) +HAS O11 O(CC[5a]CH)(H) +HAS C12 C(CC[5a]HO)(CCHH)(H)2 +HAS C13 C(CCHH)(CCH)(H)2 +HAS C14 C(CCHH)(CCC)(H) +HAS C15 C(CCHH)(CH3)(CCH) +HAS C16 C(CCHH)(CCC)(H)2 +HAS C17 C(CCHH)(CCH)(H)2 +HAS C18 C(CCHH)(CCC)(H) +HAS C19 C(CCHH)(CH3)(CCH) +HAS C20 C(CCHH)(CCC)(H)2 +HAS C21 C(CCHH)(CCH)(H)2 +HAS C22 C(CCHH)(CCC)(H) +HAS C23 C(CCHH)(CH3)(CCH) +HAS C24 C(CCHH)(CCC)(H)2 +HAS C25 C(CCC)(H)3 +HAS C26 C(CCC)(H)3 +HAS C27 C(CCC)(H)3 +HAS C28 C(CCHH)(CCH)(H)2 +HAS C29 C(CCHH)(CCC)(H) +HAS C30 C(CH3)2(CCH) +HAS C31 C(CCC)(H)3 +HAS C32 C(CCC)(H)3 +HAS HHA H(CC[5a]2) +HAS HHB H(CC[5a]2) +HAS HHC H(CC[5a]2) +HAS HHD H(CC[5a]2) +HAS HMA1 H(CC[5a]HH) +HAS HMA2 H(CC[5a]HH) +HAS HMA3 H(CC[5a]HH) +HAS HAA1 H(CC[5a]CH) +HAS HAA2 H(CC[5a]CH) +HAS HBA1 H(CCCH) +HAS HBA2 H(CCCH) +HAS HMB1 H(CC[5a]HH) +HAS HMB2 H(CC[5a]HH) +HAS HMB3 H(CC[5a]HH) +HAS HMC1 H(CC[5a]HH) +HAS HMC2 H(CC[5a]HH) +HAS HMC3 H(CC[5a]HH) +HAS HAC H(CC[5a]C) +HAS HBC1 H(CCH) +HAS HBC2 H(CCH) +HAS HMD H(CC[5a]O) +HAS HAD1 H(CC[5a]CH) +HAS HAD2 H(CC[5a]CH) +HAS HBD1 H(CCCH) +HAS HBD2 H(CCCH) +HAS H11 H(CC[5a]CO) +HAS HO1 H(OC) +HAS H121 H(CCCH) +HAS H122 H(CCCH) +HAS H131 H(CCCH) +HAS H132 H(CCCH) +HAS H14 H(CCC) +HAS H161 H(CCCH) +HAS H162 H(CCCH) +HAS H171 H(CCCH) +HAS H172 H(CCCH) +HAS H18 H(CCC) +HAS H201 H(CCCH) +HAS H202 H(CCCH) +HAS H211 H(CCCH) +HAS H212 H(CCCH) +HAS H22 H(CCC) +HAS H241 H(CCCH) +HAS H242 H(CCCH) +HAS H251 H(CCHH) +HAS H252 H(CCHH) +HAS H253 H(CCHH) +HAS H261 H(CCHH) +HAS H262 H(CCHH) +HAS H263 H(CCHH) +HAS H271 H(CCHH) +HAS H272 H(CCHH) +HAS H273 H(CCHH) +HAS H281 H(CCCH) +HAS H282 H(CCCH) +HAS H29 H(CCC) +HAS H311 H(CCHH) +HAS H312 H(CCHH) +HAS H313 H(CCHH) +HAS H321 H(CCHH) +HAS H322 H(CCHH) +HAS H323 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HAS NA FE single 2.090 0.020 2.090 0.020 -HAS NB FE single 2.090 0.020 2.090 0.020 -HAS NC FE single 2.090 0.020 2.090 0.020 -HAS FE ND single 2.090 0.020 2.090 0.020 -HAS CHA C1A double 1.483 0.020 1.483 0.020 -HAS CHA C4D single 1.483 0.020 1.483 0.020 -HAS HHA CHA single 1.082 0.013 0.975 0.010 -HAS CHB C1D double 1.483 0.020 1.483 0.020 -HAS CHB C1B single 1.483 0.020 1.483 0.020 -HAS HHB CHB single 1.082 0.013 0.975 0.010 -HAS CHC C4B double 1.483 0.020 1.483 0.020 -HAS CHC C1C single 1.483 0.020 1.483 0.020 -HAS HHC CHC single 1.082 0.013 0.975 0.010 -HAS CHD C4C single 1.483 0.020 1.483 0.020 -HAS CHD C4A double 1.483 0.020 1.483 0.020 -HAS HHD CHD single 1.082 0.013 0.975 0.010 -HAS NA C1A single 1.337 0.020 1.337 0.020 -HAS C4A NA single 1.337 0.020 1.337 0.020 -HAS C1A C2A single 1.490 0.020 1.490 0.020 -HAS C2A C3A double 1.490 0.020 1.490 0.020 -HAS CAA C2A single 1.510 0.020 1.510 0.020 -HAS C3A C4A single 1.490 0.020 1.490 0.020 -HAS CMA C3A single 1.506 0.020 1.506 0.020 -HAS HMA1 CMA single 1.089 0.010 0.989 0.005 -HAS HMA2 CMA single 1.089 0.010 0.989 0.005 -HAS HMA3 CMA single 1.089 0.010 0.989 0.005 -HAS OMD CMD double 1.220 0.020 1.220 0.020 -HAS CBA CAA single 1.524 0.020 1.524 0.020 -HAS HAA1 CAA single 1.089 0.010 0.989 0.005 -HAS HAA2 CAA single 1.089 0.010 0.989 0.005 -HAS CGA CBA single 1.510 0.020 1.510 0.020 -HAS HBA1 CBA single 1.089 0.010 0.989 0.005 -HAS HBA2 CBA single 1.089 0.010 0.989 0.005 -HAS O1A CGA deloc 1.250 0.020 1.250 0.020 -HAS O2A CGA deloc 1.250 0.020 1.250 0.020 -HAS NB C1B double 1.337 0.020 1.337 0.020 -HAS C4B NB single 1.337 0.020 1.337 0.020 -HAS C1B C2B single 1.490 0.020 1.490 0.020 -HAS C2B C3B double 1.490 0.020 1.490 0.020 -HAS CMB C2B single 1.506 0.020 1.506 0.020 -HAS C3B C4B single 1.490 0.020 1.490 0.020 -HAS C11 C3B single 1.480 0.020 1.480 0.020 -HAS HMB1 CMB single 1.089 0.010 0.989 0.005 -HAS HMB2 CMB single 1.089 0.010 0.989 0.005 -HAS HMB3 CMB single 1.089 0.010 0.989 0.005 -HAS NC C1C single 1.337 0.020 1.337 0.020 -HAS C4C NC single 1.337 0.020 1.337 0.020 -HAS C1C C2C double 1.490 0.020 1.490 0.020 -HAS C2C C3C single 1.490 0.020 1.490 0.020 -HAS CMC C2C single 1.506 0.020 1.506 0.020 -HAS C3C C4C double 1.490 0.020 1.490 0.020 -HAS CAC C3C single 1.483 0.020 1.483 0.020 -HAS HMC1 CMC single 1.089 0.010 0.989 0.005 -HAS HMC2 CMC single 1.089 0.010 0.989 0.005 -HAS HMC3 CMC single 1.089 0.010 0.989 0.005 -HAS CBC CAC double 1.320 0.020 1.320 0.020 -HAS HAC CAC single 1.082 0.013 0.975 0.010 -HAS HBC1 CBC single 1.082 0.013 0.975 0.010 -HAS HBC2 CBC single 1.082 0.013 0.975 0.010 -HAS ND C1D single 1.337 0.020 1.337 0.020 -HAS ND C4D double 1.337 0.020 1.337 0.020 -HAS C1D C2D single 1.490 0.020 1.490 0.020 -HAS C2D C3D double 1.490 0.020 1.490 0.020 -HAS CMD C2D single 1.483 0.020 1.483 0.020 -HAS C4D C3D single 1.490 0.020 1.490 0.020 -HAS C3D CAD single 1.510 0.020 1.510 0.020 -HAS HMD CMD single 1.082 0.013 0.975 0.010 -HAS CAD CBD single 1.524 0.020 1.524 0.020 -HAS HAD1 CAD single 1.089 0.010 0.989 0.005 -HAS HAD2 CAD single 1.089 0.010 0.989 0.005 -HAS CBD CGD single 1.510 0.020 1.510 0.020 -HAS HBD1 CBD single 1.089 0.010 0.989 0.005 -HAS HBD2 CBD single 1.089 0.010 0.989 0.005 -HAS O1D CGD deloc 1.250 0.020 1.250 0.020 -HAS CGD O2D deloc 1.250 0.020 1.250 0.020 -HAS O11 C11 single 1.432 0.020 1.432 0.020 -HAS C12 C11 single 1.524 0.020 1.524 0.020 -HAS H11 C11 single 1.089 0.010 0.989 0.005 -HAS HO1 O11 single 0.970 0.012 0.839 0.014 -HAS C13 C12 single 1.524 0.020 1.524 0.020 -HAS H121 C12 single 1.089 0.010 0.989 0.005 -HAS H122 C12 single 1.089 0.010 0.989 0.005 -HAS C14 C13 single 1.510 0.020 1.510 0.020 -HAS H131 C13 single 1.089 0.010 0.989 0.005 -HAS H132 C13 single 1.089 0.010 0.989 0.005 -HAS C15 C14 double 1.340 0.020 1.340 0.020 -HAS H14 C14 single 1.082 0.013 0.975 0.010 -HAS C16 C15 single 1.510 0.020 1.510 0.020 -HAS C26 C15 single 1.500 0.020 1.500 0.020 -HAS C17 C16 single 1.524 0.020 1.524 0.020 -HAS H161 C16 single 1.089 0.010 0.989 0.005 -HAS H162 C16 single 1.089 0.010 0.989 0.005 -HAS C18 C17 single 1.510 0.020 1.510 0.020 -HAS H171 C17 single 1.089 0.010 0.989 0.005 -HAS H172 C17 single 1.089 0.010 0.989 0.005 -HAS C19 C18 double 1.340 0.020 1.340 0.020 -HAS H18 C18 single 1.082 0.013 0.975 0.010 -HAS C20 C19 single 1.510 0.020 1.510 0.020 -HAS C27 C19 single 1.500 0.020 1.500 0.020 -HAS C21 C20 single 1.524 0.020 1.524 0.020 -HAS H201 C20 single 1.089 0.010 0.989 0.005 -HAS H202 C20 single 1.089 0.010 0.989 0.005 -HAS C22 C21 single 1.510 0.020 1.510 0.020 -HAS H211 C21 single 1.089 0.010 0.989 0.005 -HAS H212 C21 single 1.089 0.010 0.989 0.005 -HAS C23 C22 double 1.340 0.020 1.340 0.020 -HAS H22 C22 single 1.082 0.013 0.975 0.010 -HAS C24 C23 single 1.510 0.020 1.510 0.020 -HAS C25 C23 single 1.500 0.020 1.500 0.020 -HAS C28 C24 single 1.524 0.020 1.524 0.020 -HAS H241 C24 single 1.089 0.010 0.989 0.005 -HAS H242 C24 single 1.089 0.010 0.989 0.005 -HAS H251 C25 single 1.089 0.010 0.989 0.005 -HAS H252 C25 single 1.089 0.010 0.989 0.005 -HAS H253 C25 single 1.089 0.010 0.989 0.005 -HAS H261 C26 single 1.089 0.010 0.989 0.005 -HAS H262 C26 single 1.089 0.010 0.989 0.005 -HAS H263 C26 single 1.089 0.010 0.989 0.005 -HAS H271 C27 single 1.089 0.010 0.989 0.005 -HAS H272 C27 single 1.089 0.010 0.989 0.005 -HAS H273 C27 single 1.089 0.010 0.989 0.005 -HAS C29 C28 single 1.510 0.020 1.510 0.020 -HAS H281 C28 single 1.089 0.010 0.989 0.005 -HAS H282 C28 single 1.089 0.010 0.989 0.005 -HAS C30 C29 double 1.340 0.020 1.340 0.020 -HAS H29 C29 single 1.082 0.013 0.975 0.010 -HAS C31 C30 single 1.500 0.020 1.500 0.020 -HAS C32 C30 single 1.500 0.020 1.500 0.020 -HAS H311 C31 single 1.089 0.010 0.989 0.005 -HAS H312 C31 single 1.089 0.010 0.989 0.005 -HAS H313 C31 single 1.089 0.010 0.989 0.005 -HAS H321 C32 single 1.089 0.010 0.989 0.005 -HAS H322 C32 single 1.089 0.010 0.989 0.005 -HAS H323 C32 single 1.089 0.010 0.989 0.005 +HAS FE NA SINGLE n 2.04 0.09 2.04 0.09 +HAS FE NB SINGLE n 2.04 0.09 2.04 0.09 +HAS FE NC SINGLE n 2.04 0.09 2.04 0.09 +HAS FE ND SINGLE n 2.04 0.09 2.04 0.09 +HAS CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +HAS CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +HAS CHB C1D DOUBLE n 1.407 0.0200 1.407 0.0200 +HAS CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 +HAS CHC C4B DOUBLE n 1.393 0.0200 1.393 0.0200 +HAS CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +HAS CHD C4C SINGLE n 1.407 0.0200 1.407 0.0200 +HAS CHD C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +HAS NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +HAS NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +HAS C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +HAS C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +HAS C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +HAS C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +HAS C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +HAS OMD CMD DOUBLE n 1.213 0.0100 1.213 0.0100 +HAS CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +HAS CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +HAS CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +HAS CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +HAS NB C1B DOUBLE y 1.350 0.0200 1.350 0.0200 +HAS NB C4B SINGLE y 1.350 0.0200 1.350 0.0200 +HAS C1B C2B SINGLE y 1.361 0.0165 1.361 0.0165 +HAS C2B C3B DOUBLE y 1.375 0.0200 1.375 0.0200 +HAS C2B CMB SINGLE n 1.501 0.0106 1.501 0.0106 +HAS C3B C4B SINGLE y 1.381 0.0200 1.381 0.0200 +HAS C3B C11 SINGLE n 1.510 0.0100 1.510 0.0100 +HAS NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +HAS NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +HAS C1C C2C DOUBLE y 1.379 0.0175 1.379 0.0175 +HAS C2C C3C SINGLE y 1.401 0.0200 1.401 0.0200 +HAS C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +HAS C3C C4C DOUBLE y 1.388 0.0111 1.388 0.0111 +HAS C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +HAS CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +HAS ND C1D SINGLE y 1.388 0.0142 1.388 0.0142 +HAS ND C4D DOUBLE y 1.350 0.0200 1.350 0.0200 +HAS C1D C2D SINGLE y 1.388 0.0111 1.388 0.0111 +HAS C2D C3D DOUBLE y 1.410 0.0200 1.410 0.0200 +HAS C2D CMD SINGLE n 1.443 0.0123 1.443 0.0123 +HAS C3D C4D SINGLE y 1.375 0.0146 1.375 0.0146 +HAS C3D CAD SINGLE n 1.499 0.0100 1.499 0.0100 +HAS CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +HAS CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +HAS CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +HAS CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +HAS C11 O11 SINGLE n 1.435 0.0123 1.435 0.0123 +HAS C11 C12 SINGLE n 1.523 0.0200 1.523 0.0200 +HAS C12 C13 SINGLE n 1.531 0.0110 1.531 0.0110 +HAS C13 C14 SINGLE n 1.501 0.0100 1.501 0.0100 +HAS C14 C15 DOUBLE n 1.334 0.0100 1.334 0.0100 +HAS C15 C16 SINGLE n 1.510 0.0101 1.510 0.0101 +HAS C15 C26 SINGLE n 1.506 0.0100 1.506 0.0100 +HAS C16 C17 SINGLE n 1.530 0.0200 1.530 0.0200 +HAS C17 C18 SINGLE n 1.499 0.0144 1.499 0.0144 +HAS C18 C19 DOUBLE n 1.334 0.0100 1.334 0.0100 +HAS C19 C20 SINGLE n 1.510 0.0101 1.510 0.0101 +HAS C19 C27 SINGLE n 1.506 0.0100 1.506 0.0100 +HAS C20 C21 SINGLE n 1.530 0.0200 1.530 0.0200 +HAS C21 C22 SINGLE n 1.499 0.0144 1.499 0.0144 +HAS C22 C23 DOUBLE n 1.334 0.0100 1.334 0.0100 +HAS C23 C24 SINGLE n 1.510 0.0101 1.510 0.0101 +HAS C23 C25 SINGLE n 1.506 0.0100 1.506 0.0100 +HAS C24 C28 SINGLE n 1.530 0.0200 1.530 0.0200 +HAS C28 C29 SINGLE n 1.499 0.0144 1.499 0.0144 +HAS C29 C30 DOUBLE n 1.327 0.0100 1.327 0.0100 +HAS C30 C31 SINGLE n 1.497 0.0185 1.497 0.0185 +HAS C30 C32 SINGLE n 1.497 0.0185 1.497 0.0185 +HAS CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +HAS CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +HAS CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +HAS CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +HAS CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +HAS CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +HAS CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +HAS CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +HAS CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +HAS CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +HAS CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +HAS CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +HAS CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +HAS CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +HAS CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +HAS CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +HAS CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +HAS CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +HAS CBC HBC1 SINGLE n 1.085 0.0150 0.943 0.0100 +HAS CBC HBC2 SINGLE n 1.085 0.0150 0.943 0.0100 +HAS CMD HMD SINGLE n 1.085 0.0150 0.944 0.0188 +HAS CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +HAS CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +HAS CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +HAS CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 +HAS C11 H11 SINGLE n 1.092 0.0100 0.995 0.0100 +HAS O11 HO1 SINGLE n 0.972 0.0180 0.853 0.0200 +HAS C12 H121 SINGLE n 1.092 0.0100 0.980 0.0168 +HAS C12 H122 SINGLE n 1.092 0.0100 0.980 0.0168 +HAS C13 H131 SINGLE n 1.092 0.0100 0.981 0.0200 +HAS C13 H132 SINGLE n 1.092 0.0100 0.981 0.0200 +HAS C14 H14 SINGLE n 1.085 0.0150 0.949 0.0200 +HAS C16 H161 SINGLE n 1.092 0.0100 0.979 0.0156 +HAS C16 H162 SINGLE n 1.092 0.0100 0.979 0.0156 +HAS C17 H171 SINGLE n 1.092 0.0100 0.978 0.0196 +HAS C17 H172 SINGLE n 1.092 0.0100 0.978 0.0196 +HAS C18 H18 SINGLE n 1.085 0.0150 0.949 0.0200 +HAS C20 H201 SINGLE n 1.092 0.0100 0.979 0.0156 +HAS C20 H202 SINGLE n 1.092 0.0100 0.979 0.0156 +HAS C21 H211 SINGLE n 1.092 0.0100 0.978 0.0196 +HAS C21 H212 SINGLE n 1.092 0.0100 0.978 0.0196 +HAS C22 H22 SINGLE n 1.085 0.0150 0.949 0.0200 +HAS C24 H241 SINGLE n 1.092 0.0100 0.979 0.0156 +HAS C24 H242 SINGLE n 1.092 0.0100 0.979 0.0156 +HAS C25 H251 SINGLE n 1.092 0.0100 0.969 0.0191 +HAS C25 H252 SINGLE n 1.092 0.0100 0.969 0.0191 +HAS C25 H253 SINGLE n 1.092 0.0100 0.969 0.0191 +HAS C26 H261 SINGLE n 1.092 0.0100 0.969 0.0191 +HAS C26 H262 SINGLE n 1.092 0.0100 0.969 0.0191 +HAS C26 H263 SINGLE n 1.092 0.0100 0.969 0.0191 +HAS C27 H271 SINGLE n 1.092 0.0100 0.969 0.0191 +HAS C27 H272 SINGLE n 1.092 0.0100 0.969 0.0191 +HAS C27 H273 SINGLE n 1.092 0.0100 0.969 0.0191 +HAS C28 H281 SINGLE n 1.092 0.0100 0.978 0.0196 +HAS C28 H282 SINGLE n 1.092 0.0100 0.978 0.0196 +HAS C29 H29 SINGLE n 1.085 0.0150 0.949 0.0200 +HAS C31 H311 SINGLE n 1.092 0.0100 0.969 0.0191 +HAS C31 H312 SINGLE n 1.092 0.0100 0.969 0.0191 +HAS C31 H313 SINGLE n 1.092 0.0100 0.969 0.0191 +HAS C32 H321 SINGLE n 1.092 0.0100 0.969 0.0191 +HAS C32 H322 SINGLE n 1.092 0.0100 0.969 0.0191 +HAS C32 H323 SINGLE n 1.092 0.0100 0.969 0.0191 loop_ _chem_comp_angle.comp_id @@ -440,250 +573,250 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HAS O2D CGD O1D 123.000 3.000 -HAS O2D CGD CBD 118.500 3.000 -HAS O1D CGD CBD 118.500 3.000 -HAS CGD CBD HBD1 109.470 3.000 -HAS CGD CBD HBD2 109.470 3.000 -HAS CGD CBD CAD 109.470 3.000 -HAS HBD1 CBD HBD2 107.900 3.000 -HAS HBD1 CBD CAD 109.470 3.000 -HAS HBD2 CBD CAD 109.470 3.000 -HAS CBD CAD HAD1 109.470 3.000 -HAS CBD CAD HAD2 109.470 3.000 -HAS CBD CAD C3D 109.470 3.000 -HAS HAD1 CAD HAD2 107.900 3.000 -HAS HAD1 CAD C3D 109.470 3.000 -HAS HAD2 CAD C3D 109.470 3.000 -HAS CAD C3D C2D 126.000 3.000 -HAS CAD C3D C4D 126.000 3.000 -HAS C2D C3D C4D 108.000 3.000 -HAS C3D C2D CMD 117.000 3.000 -HAS C3D C2D C1D 108.000 3.000 -HAS CMD C2D C1D 117.000 3.000 -HAS C2D CMD HMD 120.000 3.000 -HAS C2D CMD OMD 120.000 3.000 -HAS HMD CMD OMD 123.000 3.000 -HAS C2D C1D CHB 117.000 3.000 -HAS C2D C1D ND 108.000 3.000 -HAS CHB C1D ND 108.000 3.000 -HAS C1D CHB HHB 120.000 3.000 -HAS C1D CHB C1B 120.000 3.000 -HAS HHB CHB C1B 120.000 3.000 -HAS C3D C4D CHA 117.000 3.000 -HAS C3D C4D ND 108.000 3.000 -HAS CHA C4D ND 108.000 3.000 -HAS C4D CHA HHA 120.000 3.000 -HAS C4D CHA C1A 120.000 3.000 -HAS HHA CHA C1A 120.000 3.000 -HAS C4D ND FE 126.000 3.000 -HAS C4D ND C1D 108.000 3.000 -HAS FE ND C1D 126.000 3.000 -HAS ND FE NC 180.000 3.000 -HAS ND FE NA 90.000 3.000 -HAS ND FE NB 90.000 3.000 -HAS NC FE NA 90.000 3.000 -HAS NC FE NB 90.000 3.000 -HAS NA FE NB 180.000 3.000 -HAS FE NC C4C 126.000 3.000 -HAS FE NC C1C 126.000 3.000 -HAS C4C NC C1C 108.000 3.000 -HAS NC C4C CHD 108.000 3.000 -HAS NC C4C C3C 108.000 3.000 -HAS CHD C4C C3C 117.000 3.000 -HAS C4C CHD HHD 120.000 3.000 -HAS C4C CHD C4A 120.000 3.000 -HAS HHD CHD C4A 120.000 3.000 -HAS C4C C3C CAC 117.000 3.000 -HAS C4C C3C C2C 108.000 3.000 -HAS CAC C3C C2C 117.000 3.000 -HAS C3C CAC HAC 120.000 3.000 -HAS C3C CAC CBC 120.000 3.000 -HAS HAC CAC CBC 120.000 3.000 -HAS CAC CBC HBC2 120.000 3.000 -HAS CAC CBC HBC1 120.000 3.000 -HAS HBC2 CBC HBC1 120.000 3.000 -HAS C3C C2C CMC 126.000 3.000 -HAS C3C C2C C1C 108.000 3.000 -HAS CMC C2C C1C 126.000 3.000 -HAS C2C CMC HMC3 109.470 3.000 -HAS C2C CMC HMC2 109.470 3.000 -HAS C2C CMC HMC1 109.470 3.000 -HAS HMC3 CMC HMC2 109.470 3.000 -HAS HMC3 CMC HMC1 109.470 3.000 -HAS HMC2 CMC HMC1 109.470 3.000 -HAS C2C C1C CHC 117.000 3.000 -HAS C2C C1C NC 108.000 3.000 -HAS CHC C1C NC 108.000 3.000 -HAS C1C CHC HHC 120.000 3.000 -HAS C1C CHC C4B 120.000 3.000 -HAS HHC CHC C4B 120.000 3.000 -HAS FE NA C4A 126.000 3.000 -HAS FE NA C1A 126.000 3.000 -HAS C4A NA C1A 108.000 3.000 -HAS NA C4A C3A 108.000 3.000 -HAS NA C4A CHD 108.000 3.000 -HAS C3A C4A CHD 117.000 3.000 -HAS C4A C3A CMA 126.000 3.000 -HAS C4A C3A C2A 108.000 3.000 -HAS CMA C3A C2A 126.000 3.000 -HAS C3A CMA HMA3 109.470 3.000 -HAS C3A CMA HMA2 109.470 3.000 -HAS C3A CMA HMA1 109.470 3.000 -HAS HMA3 CMA HMA2 109.470 3.000 -HAS HMA3 CMA HMA1 109.470 3.000 -HAS HMA2 CMA HMA1 109.470 3.000 -HAS C3A C2A CAA 126.000 3.000 -HAS C3A C2A C1A 108.000 3.000 -HAS CAA C2A C1A 126.000 3.000 -HAS C2A CAA HAA1 109.470 3.000 -HAS C2A CAA HAA2 109.470 3.000 -HAS C2A CAA CBA 109.470 3.000 -HAS HAA1 CAA HAA2 107.900 3.000 -HAS HAA1 CAA CBA 109.470 3.000 -HAS HAA2 CAA CBA 109.470 3.000 -HAS CAA CBA HBA1 109.470 3.000 -HAS CAA CBA HBA2 109.470 3.000 -HAS CAA CBA CGA 109.470 3.000 -HAS HBA1 CBA HBA2 107.900 3.000 -HAS HBA1 CBA CGA 109.470 3.000 -HAS HBA2 CBA CGA 109.470 3.000 -HAS CBA CGA O2A 118.500 3.000 -HAS CBA CGA O1A 118.500 3.000 -HAS O2A CGA O1A 123.000 3.000 -HAS C2A C1A CHA 117.000 3.000 -HAS C2A C1A NA 108.000 3.000 -HAS CHA C1A NA 108.000 3.000 -HAS FE NB C4B 126.000 3.000 -HAS FE NB C1B 126.000 3.000 -HAS C4B NB C1B 108.000 3.000 -HAS NB C4B C3B 108.000 3.000 -HAS NB C4B CHC 108.000 3.000 -HAS C3B C4B CHC 117.000 3.000 -HAS C4B C3B C2B 108.000 3.000 -HAS C4B C3B C11 126.000 3.000 -HAS C2B C3B C11 126.000 3.000 -HAS C3B C2B CMB 126.000 3.000 -HAS C3B C2B C1B 108.000 3.000 -HAS CMB C2B C1B 126.000 3.000 -HAS C2B CMB HMB3 109.470 3.000 -HAS C2B CMB HMB2 109.470 3.000 -HAS C2B CMB HMB1 109.470 3.000 -HAS HMB3 CMB HMB2 109.470 3.000 -HAS HMB3 CMB HMB1 109.470 3.000 -HAS HMB2 CMB HMB1 109.470 3.000 -HAS C2B C1B CHB 117.000 3.000 -HAS C2B C1B NB 108.000 3.000 -HAS CHB C1B NB 108.000 3.000 -HAS C3B C11 H11 109.470 3.000 -HAS C3B C11 O11 109.500 3.000 -HAS C3B C11 C12 109.470 3.000 -HAS H11 C11 O11 109.470 3.000 -HAS H11 C11 C12 108.340 3.000 -HAS O11 C11 C12 109.470 3.000 -HAS C11 O11 HO1 109.470 3.000 -HAS C11 C12 H121 109.470 3.000 -HAS C11 C12 H122 109.470 3.000 -HAS C11 C12 C13 111.000 3.000 -HAS H121 C12 H122 107.900 3.000 -HAS H121 C12 C13 109.470 3.000 -HAS H122 C12 C13 109.470 3.000 -HAS C12 C13 H131 109.470 3.000 -HAS C12 C13 H132 109.470 3.000 -HAS C12 C13 C14 109.470 3.000 -HAS H131 C13 H132 107.900 3.000 -HAS H131 C13 C14 109.470 3.000 -HAS H132 C13 C14 109.470 3.000 -HAS C13 C14 H14 120.000 3.000 -HAS C13 C14 C15 120.500 3.000 -HAS H14 C14 C15 120.000 3.000 -HAS C14 C15 C26 120.000 3.000 -HAS C14 C15 C16 120.000 3.000 -HAS C26 C15 C16 120.000 3.000 -HAS C15 C26 H263 109.470 3.000 -HAS C15 C26 H262 109.470 3.000 -HAS C15 C26 H261 109.470 3.000 -HAS H263 C26 H262 109.470 3.000 -HAS H263 C26 H261 109.470 3.000 -HAS H262 C26 H261 109.470 3.000 -HAS C15 C16 H161 109.470 3.000 -HAS C15 C16 H162 109.470 3.000 -HAS C15 C16 C17 109.470 3.000 -HAS H161 C16 H162 107.900 3.000 -HAS H161 C16 C17 109.470 3.000 -HAS H162 C16 C17 109.470 3.000 -HAS C16 C17 H171 109.470 3.000 -HAS C16 C17 H172 109.470 3.000 -HAS C16 C17 C18 109.470 3.000 -HAS H171 C17 H172 107.900 3.000 -HAS H171 C17 C18 109.470 3.000 -HAS H172 C17 C18 109.470 3.000 -HAS C17 C18 H18 120.000 3.000 -HAS C17 C18 C19 120.500 3.000 -HAS H18 C18 C19 120.000 3.000 -HAS C18 C19 C27 120.000 3.000 -HAS C18 C19 C20 120.000 3.000 -HAS C27 C19 C20 120.000 3.000 -HAS C19 C27 H273 109.470 3.000 -HAS C19 C27 H272 109.470 3.000 -HAS C19 C27 H271 109.470 3.000 -HAS H273 C27 H272 109.470 3.000 -HAS H273 C27 H271 109.470 3.000 -HAS H272 C27 H271 109.470 3.000 -HAS C19 C20 H201 109.470 3.000 -HAS C19 C20 H202 109.470 3.000 -HAS C19 C20 C21 109.470 3.000 -HAS H201 C20 H202 107.900 3.000 -HAS H201 C20 C21 109.470 3.000 -HAS H202 C20 C21 109.470 3.000 -HAS C20 C21 H211 109.470 3.000 -HAS C20 C21 H212 109.470 3.000 -HAS C20 C21 C22 109.470 3.000 -HAS H211 C21 H212 107.900 3.000 -HAS H211 C21 C22 109.470 3.000 -HAS H212 C21 C22 109.470 3.000 -HAS C21 C22 H22 120.000 3.000 -HAS C21 C22 C23 120.500 3.000 -HAS H22 C22 C23 120.000 3.000 -HAS C22 C23 C25 120.000 3.000 -HAS C22 C23 C24 120.000 3.000 -HAS C25 C23 C24 120.000 3.000 -HAS C23 C25 H253 109.470 3.000 -HAS C23 C25 H252 109.470 3.000 -HAS C23 C25 H251 109.470 3.000 -HAS H253 C25 H252 109.470 3.000 -HAS H253 C25 H251 109.470 3.000 -HAS H252 C25 H251 109.470 3.000 -HAS C23 C24 H241 109.470 3.000 -HAS C23 C24 H242 109.470 3.000 -HAS C23 C24 C28 109.470 3.000 -HAS H241 C24 H242 107.900 3.000 -HAS H241 C24 C28 109.470 3.000 -HAS H242 C24 C28 109.470 3.000 -HAS C24 C28 H281 109.470 3.000 -HAS C24 C28 H282 109.470 3.000 -HAS C24 C28 C29 109.470 3.000 -HAS H281 C28 H282 107.900 3.000 -HAS H281 C28 C29 109.470 3.000 -HAS H282 C28 C29 109.470 3.000 -HAS C28 C29 H29 120.000 3.000 -HAS C28 C29 C30 120.500 3.000 -HAS H29 C29 C30 120.000 3.000 -HAS C29 C30 C32 120.000 3.000 -HAS C29 C30 C31 120.000 3.000 -HAS C32 C30 C31 120.000 3.000 -HAS C30 C32 H323 109.470 3.000 -HAS C30 C32 H322 109.470 3.000 -HAS C30 C32 H321 109.470 3.000 -HAS H323 C32 H322 109.470 3.000 -HAS H323 C32 H321 109.470 3.000 -HAS H322 C32 H321 109.470 3.000 -HAS C30 C31 H313 109.470 3.000 -HAS C30 C31 H312 109.470 3.000 -HAS C30 C31 H311 109.470 3.000 -HAS H313 C31 H312 109.470 3.000 -HAS H313 C31 H311 109.470 3.000 -HAS H312 C31 H311 109.470 3.000 +HAS FE NA C1A 127.3755 5.0 +HAS FE NA C4A 127.3755 5.0 +HAS FE NB C1B 127.3755 5.0 +HAS FE NB C4B 127.3755 5.0 +HAS FE NC C1C 127.1020 5.0 +HAS FE NC C4C 127.1020 5.0 +HAS FE ND C1D 127.1020 5.0 +HAS FE ND C4D 127.1020 5.0 +HAS C1A CHA C4D 124.237 3.00 +HAS C1A CHA HHA 117.882 3.00 +HAS C4D CHA HHA 117.882 3.00 +HAS C1D CHB C1B 124.237 3.00 +HAS C1D CHB HHB 117.882 3.00 +HAS C1B CHB HHB 117.882 3.00 +HAS C4B CHC C1C 124.237 3.00 +HAS C4B CHC HHC 117.882 3.00 +HAS C1C CHC HHC 117.882 3.00 +HAS C4C CHD C4A 124.237 3.00 +HAS C4C CHD HHD 117.882 3.00 +HAS C4A CHD HHD 117.882 3.00 +HAS C1A NA C4A 105.249 3.00 +HAS CHA C1A NA 122.751 3.00 +HAS CHA C1A C2A 128.506 3.00 +HAS NA C1A C2A 108.743 1.50 +HAS C1A C2A C3A 108.632 3.00 +HAS C1A C2A CAA 125.377 3.00 +HAS C3A C2A CAA 125.990 1.50 +HAS C2A C3A C4A 108.632 3.00 +HAS C2A C3A CMA 124.744 3.00 +HAS C4A C3A CMA 126.624 1.50 +HAS CHD C4A NA 122.751 3.00 +HAS CHD C4A C3A 128.506 3.00 +HAS NA C4A C3A 108.743 1.50 +HAS C3A CMA HMA1 109.572 1.50 +HAS C3A CMA HMA2 109.572 1.50 +HAS C3A CMA HMA3 109.572 1.50 +HAS HMA1 CMA HMA2 109.322 1.87 +HAS HMA1 CMA HMA3 109.322 1.87 +HAS HMA2 CMA HMA3 109.322 1.87 +HAS C2A CAA CBA 113.932 3.00 +HAS C2A CAA HAA1 109.001 1.50 +HAS C2A CAA HAA2 109.001 1.50 +HAS CBA CAA HAA1 108.631 1.50 +HAS CBA CAA HAA2 108.631 1.50 +HAS HAA1 CAA HAA2 107.419 2.31 +HAS CAA CBA CGA 114.716 3.00 +HAS CAA CBA HBA1 108.790 1.50 +HAS CAA CBA HBA2 108.790 1.50 +HAS CGA CBA HBA1 108.586 1.50 +HAS CGA CBA HBA2 108.586 1.50 +HAS HBA1 CBA HBA2 107.505 1.50 +HAS CBA CGA O1A 117.968 3.00 +HAS CBA CGA O2A 117.968 3.00 +HAS O1A CGA O2A 124.063 1.82 +HAS C1B NB C4B 105.249 3.00 +HAS CHB C1B NB 122.751 3.00 +HAS CHB C1B C2B 128.506 3.00 +HAS NB C1B C2B 108.743 1.50 +HAS C1B C2B C3B 108.632 3.00 +HAS C1B C2B CMB 126.744 1.50 +HAS C3B C2B CMB 124.624 3.00 +HAS C2B C3B C4B 108.632 3.00 +HAS C2B C3B C11 125.684 3.00 +HAS C4B C3B C11 125.684 3.00 +HAS CHC C4B NB 122.751 3.00 +HAS CHC C4B C3B 128.506 3.00 +HAS NB C4B C3B 108.743 1.50 +HAS C2B CMB HMB1 109.572 1.50 +HAS C2B CMB HMB2 109.572 1.50 +HAS C2B CMB HMB3 109.572 1.50 +HAS HMB1 CMB HMB2 109.322 1.87 +HAS HMB1 CMB HMB3 109.322 1.87 +HAS HMB2 CMB HMB3 109.322 1.87 +HAS C1C NC C4C 105.796 3.00 +HAS CHC C1C NC 122.477 3.00 +HAS CHC C1C C2C 128.232 3.00 +HAS NC C1C C2C 109.291 1.50 +HAS C1C C2C C3C 108.186 3.00 +HAS C1C C2C CMC 126.778 1.50 +HAS C3C C2C CMC 125.036 3.00 +HAS C2C C3C C4C 107.432 3.00 +HAS C2C C3C CAC 125.770 3.00 +HAS C4C C3C CAC 126.798 3.00 +HAS CHD C4C NC 121.757 3.00 +HAS CHD C4C C3C 128.949 3.00 +HAS NC C4C C3C 109.294 2.29 +HAS C2C CMC HMC1 109.572 1.50 +HAS C2C CMC HMC2 109.572 1.50 +HAS C2C CMC HMC3 109.572 1.50 +HAS HMC1 CMC HMC2 109.322 1.87 +HAS HMC1 CMC HMC3 109.322 1.87 +HAS HMC2 CMC HMC3 109.322 1.87 +HAS C3C CAC CBC 127.109 3.00 +HAS C3C CAC HAC 116.019 1.61 +HAS CBC CAC HAC 116.872 2.59 +HAS CAC CBC HBC1 119.970 1.50 +HAS CAC CBC HBC2 119.970 1.50 +HAS HBC1 CBC HBC2 120.061 1.50 +HAS C1D ND C4D 105.796 3.00 +HAS CHB C1D ND 121.757 3.00 +HAS CHB C1D C2D 128.949 3.00 +HAS ND C1D C2D 109.294 2.29 +HAS C1D C2D C3D 107.432 3.00 +HAS C1D C2D CMD 128.419 3.00 +HAS C3D C2D CMD 124.148 3.00 +HAS C2D C3D C4D 108.186 3.00 +HAS C2D C3D CAD 125.741 1.55 +HAS C4D C3D CAD 126.072 3.00 +HAS CHA C4D ND 122.477 3.00 +HAS CHA C4D C3D 128.232 3.00 +HAS ND C4D C3D 109.291 1.50 +HAS OMD CMD C2D 125.241 2.01 +HAS OMD CMD HMD 117.560 1.50 +HAS C2D CMD HMD 117.196 1.50 +HAS C3D CAD CBD 113.932 3.00 +HAS C3D CAD HAD1 109.001 1.50 +HAS C3D CAD HAD2 109.001 1.50 +HAS CBD CAD HAD1 108.631 1.50 +HAS CBD CAD HAD2 108.631 1.50 +HAS HAD1 CAD HAD2 107.419 2.31 +HAS CAD CBD CGD 114.716 3.00 +HAS CAD CBD HBD1 108.790 1.50 +HAS CAD CBD HBD2 108.790 1.50 +HAS CGD CBD HBD1 108.586 1.50 +HAS CGD CBD HBD2 108.586 1.50 +HAS HBD1 CBD HBD2 107.505 1.50 +HAS CBD CGD O1D 117.968 3.00 +HAS CBD CGD O2D 117.968 3.00 +HAS O1D CGD O2D 124.063 1.82 +HAS C3B C11 O11 108.273 2.37 +HAS C3B C11 C12 111.578 1.85 +HAS C3B C11 H11 108.777 1.50 +HAS O11 C11 C12 110.778 3.00 +HAS O11 C11 H11 108.156 1.50 +HAS C12 C11 H11 107.263 1.50 +HAS C11 O11 HO1 108.896 3.00 +HAS C11 C12 C13 113.393 3.00 +HAS C11 C12 H121 108.970 1.50 +HAS C11 C12 H122 108.970 1.50 +HAS C13 C12 H121 108.873 1.50 +HAS C13 C12 H122 108.873 1.50 +HAS H121 C12 H122 107.693 2.03 +HAS C12 C13 C14 113.337 3.00 +HAS C12 C13 H131 108.870 1.50 +HAS C12 C13 H132 108.870 1.50 +HAS C14 C13 H131 109.189 1.50 +HAS C14 C13 H132 109.189 1.50 +HAS H131 C13 H132 107.682 2.95 +HAS C13 C14 C15 128.138 1.50 +HAS C13 C14 H14 115.645 2.32 +HAS C15 C14 H14 116.218 1.50 +HAS C14 C15 C16 121.019 1.50 +HAS C14 C15 C26 123.875 1.50 +HAS C16 C15 C26 115.106 1.50 +HAS C15 C16 C17 113.569 3.00 +HAS C15 C16 H161 108.787 1.50 +HAS C15 C16 H162 108.787 1.50 +HAS C17 C16 H161 108.900 1.50 +HAS C17 C16 H162 108.900 1.50 +HAS H161 C16 H162 107.670 1.50 +HAS C16 C17 C18 112.257 3.00 +HAS C16 C17 H171 109.163 1.50 +HAS C16 C17 H172 109.163 1.50 +HAS C18 C17 H171 109.189 1.50 +HAS C18 C17 H172 109.189 1.50 +HAS H171 C17 H172 107.682 2.95 +HAS C17 C18 C19 128.138 1.50 +HAS C17 C18 H18 115.645 2.32 +HAS C19 C18 H18 116.218 1.50 +HAS C18 C19 C20 121.019 1.50 +HAS C18 C19 C27 123.875 1.50 +HAS C20 C19 C27 115.106 1.50 +HAS C19 C20 C21 113.569 3.00 +HAS C19 C20 H201 108.787 1.50 +HAS C19 C20 H202 108.787 1.50 +HAS C21 C20 H201 108.900 1.50 +HAS C21 C20 H202 108.900 1.50 +HAS H201 C20 H202 107.670 1.50 +HAS C20 C21 C22 112.257 3.00 +HAS C20 C21 H211 109.163 1.50 +HAS C20 C21 H212 109.163 1.50 +HAS C22 C21 H211 109.189 1.50 +HAS C22 C21 H212 109.189 1.50 +HAS H211 C21 H212 107.682 2.95 +HAS C21 C22 C23 128.138 1.50 +HAS C21 C22 H22 115.645 2.32 +HAS C23 C22 H22 116.218 1.50 +HAS C22 C23 C24 121.019 1.50 +HAS C22 C23 C25 123.875 1.50 +HAS C24 C23 C25 115.106 1.50 +HAS C23 C24 C28 113.569 3.00 +HAS C23 C24 H241 108.787 1.50 +HAS C23 C24 H242 108.787 1.50 +HAS C28 C24 H241 108.900 1.50 +HAS C28 C24 H242 108.900 1.50 +HAS H241 C24 H242 107.670 1.50 +HAS C23 C25 H251 109.593 1.50 +HAS C23 C25 H252 109.593 1.50 +HAS C23 C25 H253 109.593 1.50 +HAS H251 C25 H252 109.310 2.16 +HAS H251 C25 H253 109.310 2.16 +HAS H252 C25 H253 109.310 2.16 +HAS C15 C26 H261 109.593 1.50 +HAS C15 C26 H262 109.593 1.50 +HAS C15 C26 H263 109.593 1.50 +HAS H261 C26 H262 109.310 2.16 +HAS H261 C26 H263 109.310 2.16 +HAS H262 C26 H263 109.310 2.16 +HAS C19 C27 H271 109.593 1.50 +HAS C19 C27 H272 109.593 1.50 +HAS C19 C27 H273 109.593 1.50 +HAS H271 C27 H272 109.310 2.16 +HAS H271 C27 H273 109.310 2.16 +HAS H272 C27 H273 109.310 2.16 +HAS C24 C28 C29 112.257 3.00 +HAS C24 C28 H281 109.163 1.50 +HAS C24 C28 H282 109.163 1.50 +HAS C29 C28 H281 109.189 1.50 +HAS C29 C28 H282 109.189 1.50 +HAS H281 C28 H282 107.682 2.95 +HAS C28 C29 C30 128.168 1.83 +HAS C28 C29 H29 115.670 2.32 +HAS C30 C29 H29 116.162 1.50 +HAS C29 C30 C31 122.695 2.79 +HAS C29 C30 C32 122.691 2.79 +HAS C31 C30 C32 114.605 1.50 +HAS C30 C31 H311 109.631 1.50 +HAS C30 C31 H312 109.631 1.50 +HAS C30 C31 H313 109.631 1.50 +HAS H311 C31 H312 109.310 2.16 +HAS H311 C31 H313 109.310 2.16 +HAS H312 C31 H313 109.310 2.16 +HAS C30 C32 H321 109.631 1.50 +HAS C30 C32 H322 109.631 1.50 +HAS C30 C32 H323 109.631 1.50 +HAS H321 C32 H322 109.310 2.16 +HAS H321 C32 H323 109.310 2.16 +HAS H322 C32 H323 109.310 2.16 +HAS NB FE ND 89.77 6.92 +HAS NB FE NA 172.48 12.51 +HAS NB FE NC 89.77 6.92 +HAS ND FE NA 89.77 6.92 +HAS ND FE NC 172.48 12.51 +HAS NA FE NC 89.77 6.92 loop_ _chem_comp_tor.comp_id @@ -695,73 +828,69 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HAS var_1 O2D CGD CBD CAD -60.231 20.000 3 -HAS var_2 CGD CBD CAD C3D 176.884 20.000 3 -HAS var_3 CBD CAD C3D C4D -80.587 20.000 2 -HAS CONST_1 CAD C3D C2D C1D 180.000 0.000 0 -HAS var_4 C3D C2D CMD OMD 150.872 20.000 1 -HAS CONST_2 C3D C2D C1D CHB 180.000 0.000 0 -HAS var_5 C2D C1D CHB C1B 180.000 20.000 1 -HAS var_6 C1D CHB C1B C2B 180.000 20.000 1 -HAS CONST_3 CAD C3D C4D ND 180.000 0.000 0 -HAS var_7 C3D C4D CHA C1A 180.000 20.000 1 -HAS var_8 C4D CHA C1A C2A 180.000 20.000 1 -HAS CONST_4 C3D C4D ND FE 180.000 0.000 0 -HAS CONST_5 C4D ND C1D C2D 0.000 0.000 0 -HAS var_9 C4D ND FE NA 0.000 20.000 1 -HAS var_10 C4C NC FE NA 0.000 20.000 1 -HAS CONST_6 FE NC C1C C2C 180.000 0.000 0 -HAS CONST_7 FE NC C4C C3C 180.000 0.000 0 -HAS var_11 NC C4C CHD C4A 0.000 20.000 1 -HAS var_12 C4C CHD C4A NA 0.000 20.000 1 -HAS CONST_8 NC C4C C3C C2C 0.000 0.000 0 -HAS var_13 C4C C3C CAC CBC -159.441 20.000 1 -HAS CONST_9 C3C CAC CBC HBC1 -0.064 0.000 0 -HAS CONST_10 C4C C3C C2C C1C 0.000 0.000 0 -HAS var_14 C3C C2C CMC HMC1 3.100 20.000 1 -HAS CONST_11 C3C C2C C1C CHC 180.000 0.000 0 -HAS var_15 C2C C1C CHC C4B 180.000 20.000 1 -HAS var_16 C1C CHC C4B NB 0.000 20.000 1 -HAS var_17 C1A NA FE ND 0.000 20.000 1 -HAS CONST_12 FE NA C1A C2A 180.000 0.000 0 -HAS CONST_13 FE NA C4A C3A 180.000 0.000 0 -HAS CONST_14 NA C4A C3A C2A 0.000 0.000 0 -HAS var_18 C4A C3A CMA HMA1 -3.439 20.000 1 -HAS CONST_15 C4A C3A C2A C1A 0.000 0.000 0 -HAS var_19 C3A C2A CAA CBA 80.919 20.000 2 -HAS var_20 C2A CAA CBA CGA -179.545 20.000 3 -HAS var_21 CAA CBA CGA O1A 86.304 20.000 3 -HAS CONST_16 C3A C2A C1A CHA 180.000 0.000 0 -HAS var_22 C1B NB FE ND 0.000 20.000 1 -HAS CONST_17 FE NB C1B C2B 180.000 0.000 0 -HAS CONST_18 FE NB C4B C3B 180.000 0.000 0 -HAS CONST_19 NB C4B C3B C11 180.000 0.000 0 -HAS CONST_20 C4B C3B C2B C1B 0.000 0.000 0 -HAS var_23 C3B C2B CMB HMB1 1.403 20.000 1 -HAS CONST_21 C3B C2B C1B CHB 180.000 0.000 0 -HAS var_24 C4B C3B C11 C12 62.445 20.000 1 -HAS var_25 C3B C11 O11 HO1 179.958 20.000 1 -HAS var_26 C3B C11 C12 C13 169.001 20.000 3 -HAS var_27 C11 C12 C13 C14 173.465 20.000 3 -HAS var_28 C12 C13 C14 C15 161.188 20.000 1 -HAS CONST_22 C13 C14 C15 C16 -179.924 0.000 0 -HAS var_29 C14 C15 C26 H261 179.996 20.000 1 -HAS var_30 C14 C15 C16 C17 -112.318 20.000 3 -HAS var_31 C15 C16 C17 C18 167.948 20.000 3 -HAS var_32 C16 C17 C18 C19 -157.135 20.000 1 -HAS CONST_23 C17 C18 C19 C20 179.710 0.000 0 -HAS var_33 C18 C19 C27 H271 179.955 20.000 1 -HAS var_34 C18 C19 C20 C21 115.569 20.000 3 -HAS var_35 C19 C20 C21 C22 163.233 20.000 3 -HAS var_36 C20 C21 C22 C23 -146.312 20.000 1 -HAS CONST_24 C21 C22 C23 C24 178.990 0.000 0 -HAS var_37 C22 C23 C25 H251 179.945 20.000 1 -HAS var_38 C22 C23 C24 C28 89.182 20.000 3 -HAS var_39 C23 C24 C28 C29 -173.466 20.000 3 -HAS var_40 C24 C28 C29 C30 179.199 20.000 1 -HAS CONST_25 C28 C29 C30 C31 -179.806 0.000 0 -HAS var_41 C29 C30 C32 H321 -179.963 20.000 1 -HAS var_42 C29 C30 C31 H311 179.962 20.000 1 +HAS sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +HAS sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +HAS sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +HAS sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +HAS const_0 CHB C1B NB C4B 180.000 0.0 1 +HAS const_1 CHC C4B NB C1B 180.000 0.0 1 +HAS const_2 CHB C1B C2B CMB 0.000 0.0 1 +HAS const_3 CMB C2B C3B C11 0.000 0.0 1 +HAS sp2_sp3_2 C1B C2B CMB HMB1 150.000 20.0 6 +HAS const_4 C11 C3B C4B CHC 0.000 0.0 1 +HAS sp2_sp3_3 C2B C3B C11 O11 150.000 20.0 6 +HAS sp2_sp2_3 NB C1B CHB C1D 0.000 5.0 2 +HAS sp2_sp2_4 ND C1D CHB C1B 0.000 5.0 2 +HAS const_5 CHC C1C NC C4C 180.000 0.0 1 +HAS const_6 CHD C4C NC C1C 180.000 0.0 1 +HAS const_7 CHC C1C C2C CMC 0.000 0.0 1 +HAS const_8 CMC C2C C3C CAC 0.000 0.0 1 +HAS sp2_sp3_4 C1C C2C CMC HMC1 150.000 20.0 6 +HAS const_9 CAC C3C C4C CHD 0.000 0.0 1 +HAS sp2_sp2_5 C2C C3C CAC CBC 180.000 5.0 2 +HAS sp2_sp2_6 C3C CAC CBC HBC1 180.000 5.0 2 +HAS sp2_sp2_7 NB C4B CHC C1C 0.000 5.0 2 +HAS sp2_sp2_8 NC C1C CHC C4B 0.000 5.0 2 +HAS const_10 CHB C1D ND C4D 180.000 0.0 1 +HAS const_11 CHA C4D ND C1D 180.000 0.0 1 +HAS const_12 CHB C1D C2D CMD 0.000 0.0 1 +HAS const_13 CMD C2D C3D CAD 0.000 0.0 1 +HAS sp2_sp2_9 C1D C2D CMD OMD 180.000 5.0 2 +HAS const_14 CAD C3D C4D CHA 0.000 0.0 1 +HAS sp2_sp3_5 C2D C3D CAD CBD -90.000 20.0 6 +HAS sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +HAS sp2_sp3_6 O1D CGD CBD CAD 120.000 20.0 6 +HAS sp2_sp2_10 NC C4C CHD C4A 0.000 5.0 2 +HAS sp2_sp2_11 NA C4A CHD C4C 0.000 5.0 2 +HAS sp3_sp3_3 C12 C11 O11 HO1 60.000 10.0 3 +HAS sp3_sp3_4 O11 C11 C12 C13 60.000 10.0 3 +HAS sp3_sp3_5 C11 C12 C13 C14 180.000 10.0 3 +HAS sp2_sp3_7 C15 C14 C13 C12 120.000 20.0 6 +HAS sp2_sp2_12 C13 C14 C15 C16 180.000 5.0 2 +HAS sp2_sp3_8 C14 C15 C16 C17 120.000 20.0 6 +HAS sp2_sp3_9 C14 C15 C26 H261 0.000 20.0 6 +HAS sp3_sp3_6 C15 C16 C17 C18 180.000 10.0 3 +HAS sp2_sp3_10 C19 C18 C17 C16 120.000 20.0 6 +HAS sp2_sp2_13 C17 C18 C19 C20 180.000 5.0 2 +HAS const_15 CHA C1A NA C4A 180.000 0.0 1 +HAS const_16 CHD C4A NA C1A 180.000 0.0 1 +HAS sp2_sp3_11 C18 C19 C20 C21 120.000 20.0 6 +HAS sp2_sp3_12 C18 C19 C27 H271 0.000 20.0 6 +HAS sp3_sp3_7 C19 C20 C21 C22 180.000 10.0 3 +HAS sp2_sp3_13 C23 C22 C21 C20 120.000 20.0 6 +HAS sp2_sp2_14 C21 C22 C23 C24 180.000 5.0 2 +HAS sp2_sp3_14 C22 C23 C24 C28 120.000 20.0 6 +HAS sp2_sp3_15 C22 C23 C25 H251 0.000 20.0 6 +HAS sp3_sp3_8 C23 C24 C28 C29 180.000 10.0 3 +HAS sp2_sp3_16 C30 C29 C28 C24 120.000 20.0 6 +HAS const_17 CHA C1A C2A CAA 0.000 0.0 1 +HAS sp2_sp2_15 C28 C29 C30 C31 180.000 5.0 2 +HAS sp2_sp3_17 C29 C30 C31 H311 0.000 20.0 6 +HAS sp2_sp3_18 C29 C30 C32 H321 0.000 20.0 6 +HAS sp2_sp3_19 C1A C2A CAA CBA -90.000 20.0 6 +HAS const_18 CAA C2A C3A CMA 0.000 0.0 1 +HAS const_19 CMA C3A C4A CHD 0.000 0.0 1 +HAS sp2_sp3_20 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -771,119 +900,167 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -HAS chir_01 C11 C3B O11 C12 negativ -HAS chir_02 FE ND NC NA cross2 +HAS chir_1 C11 O11 C3B C12 positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HAS plan-1 CHA 0.020 -HAS plan-1 C1A 0.020 -HAS plan-1 C4D 0.020 -HAS plan-1 HHA 0.020 -HAS plan-2 CHB 0.020 -HAS plan-2 C1B 0.020 -HAS plan-2 C1D 0.020 -HAS plan-2 HHB 0.020 -HAS plan-3 CHC 0.020 -HAS plan-3 C4B 0.020 -HAS plan-3 C1C 0.020 -HAS plan-3 HHC 0.020 -HAS plan-4 CHD 0.020 -HAS plan-4 C4A 0.020 -HAS plan-4 C4C 0.020 -HAS plan-4 HHD 0.020 -HAS plan-5 NA 0.020 -HAS plan-5 FE 0.020 -HAS plan-5 C1A 0.020 -HAS plan-5 C4A 0.020 -HAS plan-5 C2A 0.020 -HAS plan-5 C3A 0.020 -HAS plan-5 CHA 0.020 -HAS plan-5 CAA 0.020 -HAS plan-5 CMA 0.020 -HAS plan-5 CHD 0.020 -HAS plan-5 HHA 0.020 -HAS plan-5 HHD 0.020 -HAS plan-6 CGA 0.020 -HAS plan-6 CBA 0.020 -HAS plan-6 O1A 0.020 -HAS plan-6 O2A 0.020 -HAS plan-7 NB 0.020 -HAS plan-7 FE 0.020 -HAS plan-7 C1B 0.020 -HAS plan-7 C4B 0.020 -HAS plan-7 C2B 0.020 -HAS plan-7 C3B 0.020 -HAS plan-7 CHB 0.020 -HAS plan-7 CMB 0.020 -HAS plan-7 C11 0.020 -HAS plan-7 CHC 0.020 -HAS plan-7 HHB 0.020 -HAS plan-7 HHC 0.020 -HAS plan-8 NC 0.020 -HAS plan-8 FE 0.020 -HAS plan-8 C1C 0.020 -HAS plan-8 C4C 0.020 -HAS plan-8 C2C 0.020 -HAS plan-8 C3C 0.020 -HAS plan-8 CHC 0.020 -HAS plan-8 CMC 0.020 -HAS plan-8 CAC 0.020 -HAS plan-8 CHD 0.020 -HAS plan-8 HHC 0.020 -HAS plan-8 HAC 0.020 -HAS plan-8 HHD 0.020 -HAS plan-9 CAC 0.020 -HAS plan-9 C3C 0.020 -HAS plan-9 CBC 0.020 -HAS plan-9 HAC 0.020 -HAS plan-9 HBC1 0.020 -HAS plan-9 HBC2 0.020 -HAS plan-10 ND 0.020 -HAS plan-10 FE 0.020 -HAS plan-10 C1D 0.020 -HAS plan-10 C4D 0.020 -HAS plan-10 C2D 0.020 -HAS plan-10 C3D 0.020 -HAS plan-10 CHB 0.020 -HAS plan-10 CMD 0.020 -HAS plan-10 CAD 0.020 -HAS plan-10 CHA 0.020 -HAS plan-10 HHB 0.020 -HAS plan-10 HMD 0.020 -HAS plan-10 HHA 0.020 -HAS plan-11 CMD 0.020 -HAS plan-11 OMD 0.020 -HAS plan-11 C2D 0.020 -HAS plan-11 HMD 0.020 -HAS plan-12 CGD 0.020 -HAS plan-12 CBD 0.020 -HAS plan-12 O1D 0.020 -HAS plan-12 O2D 0.020 -HAS plan-13 C14 0.020 -HAS plan-13 C13 0.020 -HAS plan-13 C15 0.020 -HAS plan-13 H14 0.020 -HAS plan-13 C16 0.020 -HAS plan-13 C26 0.020 -HAS plan-14 C18 0.020 -HAS plan-14 C17 0.020 -HAS plan-14 C19 0.020 -HAS plan-14 H18 0.020 -HAS plan-14 C20 0.020 -HAS plan-14 C27 0.020 -HAS plan-15 C22 0.020 -HAS plan-15 C21 0.020 -HAS plan-15 C23 0.020 -HAS plan-15 H22 0.020 -HAS plan-15 C24 0.020 -HAS plan-15 C25 0.020 -HAS plan-16 C29 0.020 -HAS plan-16 C28 0.020 -HAS plan-16 C30 0.020 -HAS plan-16 H29 0.020 -HAS plan-16 C31 0.020 -HAS plan-16 C32 0.020 +HAS plan-22 FE 0.060 +HAS plan-22 NA 0.060 +HAS plan-22 C1A 0.060 +HAS plan-22 C4A 0.060 +HAS plan-23 FE 0.060 +HAS plan-23 NB 0.060 +HAS plan-23 C1B 0.060 +HAS plan-23 C4B 0.060 +HAS plan-24 FE 0.060 +HAS plan-24 NC 0.060 +HAS plan-24 C1C 0.060 +HAS plan-24 C4C 0.060 +HAS plan-25 FE 0.060 +HAS plan-25 ND 0.060 +HAS plan-25 C1D 0.060 +HAS plan-25 C4D 0.060 +HAS plan-1 C11 0.020 +HAS plan-1 C1B 0.020 +HAS plan-1 C2B 0.020 +HAS plan-1 C3B 0.020 +HAS plan-1 C4B 0.020 +HAS plan-1 CHB 0.020 +HAS plan-1 CHC 0.020 +HAS plan-1 CMB 0.020 +HAS plan-1 NB 0.020 +HAS plan-2 C1C 0.020 +HAS plan-2 C2C 0.020 +HAS plan-2 C3C 0.020 +HAS plan-2 C4C 0.020 +HAS plan-2 CAC 0.020 +HAS plan-2 CHC 0.020 +HAS plan-2 CHD 0.020 +HAS plan-2 CMC 0.020 +HAS plan-2 NC 0.020 +HAS plan-3 C1D 0.020 +HAS plan-3 C2D 0.020 +HAS plan-3 C3D 0.020 +HAS plan-3 C4D 0.020 +HAS plan-3 CAD 0.020 +HAS plan-3 CHA 0.020 +HAS plan-3 CHB 0.020 +HAS plan-3 CMD 0.020 +HAS plan-3 ND 0.020 +HAS plan-4 C1A 0.020 +HAS plan-4 C2A 0.020 +HAS plan-4 C3A 0.020 +HAS plan-4 C4A 0.020 +HAS plan-4 CAA 0.020 +HAS plan-4 CHA 0.020 +HAS plan-4 CHD 0.020 +HAS plan-4 CMA 0.020 +HAS plan-4 NA 0.020 +HAS plan-5 C1A 0.020 +HAS plan-5 C4D 0.020 +HAS plan-5 CHA 0.020 +HAS plan-5 HHA 0.020 +HAS plan-6 C1B 0.020 +HAS plan-6 C1D 0.020 +HAS plan-6 CHB 0.020 +HAS plan-6 HHB 0.020 +HAS plan-7 C1C 0.020 +HAS plan-7 C4B 0.020 +HAS plan-7 CHC 0.020 +HAS plan-7 HHC 0.020 +HAS plan-8 C4A 0.020 +HAS plan-8 C4C 0.020 +HAS plan-8 CHD 0.020 +HAS plan-8 HHD 0.020 +HAS plan-9 CBA 0.020 +HAS plan-9 CGA 0.020 +HAS plan-9 O1A 0.020 +HAS plan-9 O2A 0.020 +HAS plan-10 C3C 0.020 +HAS plan-10 CAC 0.020 +HAS plan-10 CBC 0.020 +HAS plan-10 HAC 0.020 +HAS plan-11 CAC 0.020 +HAS plan-11 CBC 0.020 +HAS plan-11 HBC1 0.020 +HAS plan-11 HBC2 0.020 +HAS plan-12 C2D 0.020 +HAS plan-12 CMD 0.020 +HAS plan-12 HMD 0.020 +HAS plan-12 OMD 0.020 +HAS plan-13 CBD 0.020 +HAS plan-13 CGD 0.020 +HAS plan-13 O1D 0.020 +HAS plan-13 O2D 0.020 +HAS plan-14 C13 0.020 +HAS plan-14 C14 0.020 +HAS plan-14 C15 0.020 +HAS plan-14 H14 0.020 +HAS plan-15 C14 0.020 +HAS plan-15 C15 0.020 +HAS plan-15 C16 0.020 +HAS plan-15 C26 0.020 +HAS plan-16 C17 0.020 +HAS plan-16 C18 0.020 +HAS plan-16 C19 0.020 +HAS plan-16 H18 0.020 +HAS plan-17 C18 0.020 +HAS plan-17 C19 0.020 +HAS plan-17 C20 0.020 +HAS plan-17 C27 0.020 +HAS plan-18 C21 0.020 +HAS plan-18 C22 0.020 +HAS plan-18 C23 0.020 +HAS plan-18 H22 0.020 +HAS plan-19 C22 0.020 +HAS plan-19 C23 0.020 +HAS plan-19 C24 0.020 +HAS plan-19 C25 0.020 +HAS plan-20 C28 0.020 +HAS plan-20 C29 0.020 +HAS plan-20 C30 0.020 +HAS plan-20 H29 0.020 +HAS plan-21 C29 0.020 +HAS plan-21 C30 0.020 +HAS plan-21 C31 0.020 +HAS plan-21 C32 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HAS ring-1 NB YES +HAS ring-1 C1B YES +HAS ring-1 C2B YES +HAS ring-1 C3B YES +HAS ring-1 C4B YES +HAS ring-2 NC YES +HAS ring-2 C1C YES +HAS ring-2 C2C YES +HAS ring-2 C3C YES +HAS ring-2 C4C YES +HAS ring-3 ND YES +HAS ring-3 C1D YES +HAS ring-3 C2D YES +HAS ring-3 C3D YES +HAS ring-3 C4D YES +HAS ring-4 NA YES +HAS ring-4 C1A YES +HAS ring-4 C2A YES +HAS ring-4 C3A YES +HAS ring-4 C4A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HAS acedrg 311 'dictionary generator' +HAS 'acedrg_database' 12 'data source' +HAS rdkit 2019.09.1 'Chemoinformatics tool' +HAS servalcat 0.4.93 'optimization tool' +HAS metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HB1.cif b/h/HB1.cif index ad08ec144..fe8b3576b 100644 --- a/h/HB1.cif +++ b/h/HB1.cif @@ -7,61 +7,62 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HB1 HB1 'RUTHENIUM-PYRIDOCARBAZOLE-1 ' NON-POLYMER 43 30 . +HB1 HB1 RUTHENIUM-PYRIDOCARBAZOLE-1 NON-POLYMER 42 29 . data_comp_HB1 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HB1 O2 O O 0.000 -22.643 -34.516 2.807 -HB1 C20 C CR5 0.000 -22.809 -35.261 1.863 -HB1 N2 N NR15 0.000 -23.223 -36.594 1.983 -HB1 HB H H 0.000 -23.409 -37.057 2.896 -HB1 C19 C CR5 0.000 -23.361 -37.239 0.750 -HB1 O1 O O 0.000 -23.725 -38.388 0.588 -HB1 C21 C CR56 0.000 -22.634 -35.021 0.426 -HB1 C18 C CR56 0.000 -22.968 -36.208 -0.259 -HB1 C17 C CR56 0.000 -22.944 -36.274 -1.660 -HB1 C16 C CR56 0.000 -23.206 -37.177 -2.729 -HB1 C11 C CR56 0.000 -22.937 -36.447 -3.937 -HB1 C12 C CR16 0.000 -23.086 -37.015 -5.185 -HB1 H12 H H 0.000 -22.897 -36.452 -6.091 -HB1 C13 C CR16 0.000 -23.487 -38.332 -5.224 -HB1 H13 H H 0.000 -23.604 -38.817 -6.185 -HB1 C14 C CR16 0.000 -23.748 -39.064 -4.057 -HB1 H14 H H 0.000 -24.056 -40.099 -4.144 -HB1 C15 C CR16 0.000 -23.624 -38.505 -2.798 -HB1 H15 H H 0.000 -23.842 -39.075 -1.903 -HB1 C22 C CR66 0.000 -22.238 -33.799 -0.240 -HB1 C23 C CR16 0.000 -21.859 -32.549 0.350 -HB1 H23 H H 0.000 -21.843 -32.433 1.427 -HB1 C1 C CR16 0.000 -21.514 -31.494 -0.471 -HB1 HA H H 0.000 -21.239 -30.539 -0.040 -HB1 C2 C CR16 0.000 -21.520 -31.660 -1.871 -HB1 H2 H H 0.000 -21.265 -30.817 -2.501 -HB1 C3 C CR66 0.000 -22.192 -33.881 -1.651 -HB1 N3 N NR6 0.000 -21.838 -32.851 -2.455 -HB1 C10 C CR56 0.000 -22.557 -35.073 -2.322 -HB1 N1 N NT1 0.000 -22.523 -35.179 -3.651 -HB1 H1 H H 0.000 -21.533 -35.473 -3.633 -HB1 RU1 RU RU 0.000 -22.028 -33.350 -4.532 -HB1 C4 C CSP 0.000 -20.250 -33.709 -4.720 -HB1 O3 O O 0.000 -19.178 -33.893 -4.938 -HB1 C9 C CH1 0.000 -23.988 -33.064 -5.590 -HB1 H9C1 H H 0.000 -24.879 -33.697 -5.472 -HB1 C5 C C 0.000 -23.705 -31.890 -4.850 -HB1 C8 C CH1 0.000 -22.944 -33.270 -6.529 -HB1 H8C1 H H 0.000 -22.905 -34.059 -7.293 -HB1 C7 C CH1 0.000 -22.016 -32.211 -6.370 -HB1 H7C1 H H 0.000 -21.137 -32.032 -7.004 -HB1 C6 C CH1 0.000 -22.472 -31.363 -5.355 -HB1 H6C1 H H 0.000 -22.002 -30.419 -5.046 +HB1 RU1 RU1 RU RU 4.00 0.099 1.875 2.207 +HB1 O3 O3 O O 0 0.612 4.604 0.657 +HB1 C4 C4 C C -2 0.415 3.557 1.252 +HB1 C5 C5 C CR15 0 0.618 2.701 4.145 +HB1 C6 C6 C CR15 -1 -0.703 2.208 4.216 +HB1 C7 C7 C CR15 0 -0.660 0.814 4.002 +HB1 C8 C8 C CR15 0 0.687 0.445 3.798 +HB1 C9 C9 C CR15 0 1.478 1.611 3.886 +HB1 N3 N3 N NRD6 0 -1.753 1.399 0.875 +HB1 C2 C2 C CR16 0 -3.037 1.707 0.999 +HB1 N1 N1 N NRD5 -1 0.959 0.715 0.562 +HB1 C11 C11 C CR56 0 2.169 0.198 0.076 +HB1 C16 C16 C CR56 0 1.921 -0.496 -1.135 +HB1 C15 C15 C CR16 0 2.989 -1.102 -1.811 +HB1 C14 C14 C CR16 0 4.264 -1.006 -1.273 +HB1 C13 C13 C CR16 0 4.486 -0.319 -0.081 +HB1 C12 C12 C CR16 0 3.453 0.289 0.608 +HB1 C17 C17 C CR56 0 0.500 -0.391 -1.385 +HB1 C10 C10 C CR56 0 -0.004 0.342 -0.335 +HB1 C18 C18 C CR56 0 -0.398 -0.828 -2.370 +HB1 C19 C19 C CR5 0 -0.208 -1.622 -3.614 +HB1 O1 O1 O O 0 0.819 -2.091 -4.076 +HB1 C21 C21 C CR56 0 -1.774 -0.523 -2.279 +HB1 C20 C20 C CR5 0 -2.440 -1.126 -3.465 +HB1 N2 N2 N NR15 0 -1.451 -1.756 -4.203 +HB1 O2 O2 O O 0 -3.618 -1.103 -3.778 +HB1 C22 C22 C CR66 0 -2.289 0.241 -1.181 +HB1 C3 C3 C CR66 0 -1.375 0.669 -0.208 +HB1 C23 C23 C CR16 0 -3.645 0.590 -1.012 +HB1 C1 C1 C CR16 0 -4.026 1.326 0.080 +HB1 H5C1 H5C1 H H 0 0.881 3.598 4.251 +HB1 H6C1 H6C1 H H 0 -1.476 2.720 4.378 +HB1 H7C1 H7C1 H H 0 -1.400 0.233 3.996 +HB1 H8C1 H8C1 H H 0 1.003 -0.426 3.632 +HB1 H9C1 H9C1 H H 0 2.413 1.654 3.789 +HB1 H2 H2 H H 0 -3.298 2.213 1.749 +HB1 H15 H15 H H 0 2.847 -1.564 -2.610 +HB1 H14 H14 H H 0 4.990 -1.410 -1.718 +HB1 H13 H13 H H 0 5.359 -0.267 0.263 +HB1 H12 H12 H H 0 3.609 0.749 1.408 +HB1 HB HB H H 0 -1.604 -2.188 -4.956 +HB1 H23 H23 H H 0 -4.281 0.317 -1.649 +HB1 HA HA H H 0 -4.925 1.570 0.211 loop_ _chem_comp_tree.comp_id @@ -69,123 +70,171 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HB1 O2 n/a C20 START -HB1 C20 O2 C21 . -HB1 N2 C20 C19 . -HB1 HB N2 . . -HB1 C19 N2 O1 . -HB1 O1 C19 . . -HB1 C21 C20 C22 . -HB1 C18 C21 C17 . -HB1 C17 C18 C16 . -HB1 C16 C17 C11 . -HB1 C11 C16 C12 . -HB1 C12 C11 C13 . -HB1 H12 C12 . . -HB1 C13 C12 C14 . -HB1 H13 C13 . . -HB1 C14 C13 C15 . -HB1 H14 C14 . . -HB1 C15 C14 H15 . -HB1 H15 C15 . . -HB1 C22 C21 C3 . -HB1 C23 C22 C1 . -HB1 H23 C23 . . -HB1 C1 C23 C2 . -HB1 HA C1 . . -HB1 C2 C1 H2 . -HB1 H2 C2 . . -HB1 C3 C22 C10 . -HB1 N3 C3 . . -HB1 C10 C3 N1 . -HB1 N1 C10 RU1 . -HB1 H1 N1 . . -HB1 RU1 N1 C9 . -HB1 C4 RU1 O3 . -HB1 O3 C4 . . -HB1 C9 RU1 C8 . -HB1 H9C1 C9 . . -HB1 C5 C9 . . -HB1 C8 C9 C7 . -HB1 H8C1 C8 . . -HB1 C7 C8 C6 . -HB1 H7C1 C7 . . -HB1 C6 C7 H6C1 . -HB1 H6C1 C6 . END -HB1 RU1 C5 . ADD -HB1 RU1 C6 . ADD -HB1 RU1 C7 . ADD -HB1 RU1 C8 . ADD -HB1 RU1 N3 . ADD -HB1 C5 C6 . ADD -HB1 N3 C2 . ADD -HB1 N1 C11 . ADD -HB1 C16 C15 . ADD -HB1 C17 C10 . ADD -HB1 C18 C19 . ADD +HB1 O2 n/a C20 START +HB1 C20 O2 C21 . +HB1 N2 C20 C19 . +HB1 HB N2 . . +HB1 C19 N2 O1 . +HB1 O1 C19 . . +HB1 C21 C20 C22 . +HB1 C18 C21 C17 . +HB1 C17 C18 C16 . +HB1 C16 C17 C11 . +HB1 C11 C16 C12 . +HB1 C12 C11 C13 . +HB1 H12 C12 . . +HB1 C13 C12 C14 . +HB1 H13 C13 . . +HB1 C14 C13 C15 . +HB1 H14 C14 . . +HB1 C15 C14 H15 . +HB1 H15 C15 . . +HB1 C22 C21 C3 . +HB1 C23 C22 C1 . +HB1 H23 C23 . . +HB1 C1 C23 C2 . +HB1 HA C1 . . +HB1 C2 C1 H2 . +HB1 H2 C2 . . +HB1 C3 C22 C10 . +HB1 N3 C3 . . +HB1 C10 C3 N1 . +HB1 N1 C10 RU1 . +HB1 H1 N1 . . +HB1 RU1 N1 C9 . +HB1 C4 RU1 O3 . +HB1 O3 C4 . . +HB1 C9 RU1 C8 . +HB1 H9C1 C9 . . +HB1 C5 C9 . . +HB1 C8 C9 C7 . +HB1 H8C1 C8 . . +HB1 C7 C8 C6 . +HB1 H7C1 C7 . . +HB1 C6 C7 H6C1 . +HB1 H6C1 C6 . END +HB1 RU1 C5 . ADD +HB1 RU1 C6 . ADD +HB1 RU1 C7 . ADD +HB1 RU1 C8 . ADD +HB1 RU1 N3 . ADD +HB1 C5 C6 . ADD +HB1 N3 C2 . ADD +HB1 N1 C11 . ADD +HB1 C16 C15 . ADD +HB1 C17 C10 . ADD +HB1 C18 C19 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HB1 O3 O(C) +HB1 C4 C(O) +HB1 C5 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +HB1 C6 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +HB1 C7 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +HB1 C8 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +HB1 C9 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +HB1 N3 N[6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +HB1 C2 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +HB1 N1 N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<2>,4|C<3>} +HB1 C11 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +HB1 C16 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){2|H<1>,4|C<3>} +HB1 C15 C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +HB1 C14 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +HB1 C13 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +HB1 C12 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +HB1 C17 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]N[5a])(C[5,6a]C[5,6a]C[5]){1|H<1>,1|N<2>,1|N<3>,1|O<1>,4|C<3>} +HB1 C10 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[6a,6a]C[6a,6a]N[6a])(N[5a]C[5a,6a]){6|C<3>} +HB1 C18 C[5,6a](C[5,6a]C[6a,6a]C[5])(C[5a,6a]C[5a,6a]2)(C[5]N[5]O){1|H<1>,1|N<2>,1|O<1>,4|C<3>} +HB1 C19 C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +HB1 O1 O(C[5]C[5,6a]N[5]) +HB1 C21 C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5a,6a]C[5])(C[5]N[5]O){1|N<2>,1|O<1>,2|H<1>,3|C<3>} +HB1 C20 C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +HB1 N2 N[5](C[5]C[5,6a]O)2(H){2|C<3>} +HB1 O2 O(C[5]C[5,6a]N[5]) +HB1 C22 C[6a,6a](C[6a,6a]C[5a,6a]N[6a])(C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H){1|H<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>} +HB1 C3 C[6a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[5,6a]C[6a])(N[6a]C[6a]){2|H<1>,5|C<3>} +HB1 C23 C[6a](C[6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +HB1 C1 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +HB1 H5C1 H(C[5a]C[5a]2) +HB1 H6C1 H(C[5a]C[5a]2) +HB1 H7C1 H(C[5a]C[5a]2) +HB1 H8C1 H(C[5a]C[5a]2) +HB1 H9C1 H(C[5a]C[5a]2) +HB1 H2 H(C[6a]C[6a]N[6a]) +HB1 H15 H(C[6a]C[5a,6a]C[6a]) +HB1 H14 H(C[6a]C[6a]2) +HB1 H13 H(C[6a]C[6a]2) +HB1 H12 H(C[6a]C[5a,6a]C[6a]) +HB1 HB H(N[5]C[5]2) +HB1 H23 H(C[6a]C[6a,6a]C[6a]) +HB1 HA H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HB1 O3 C4 triple 1.130 0.020 1.130 0.020 -HB1 C4 RU1 single 1.824 0.020 1.824 0.020 -HB1 RU1 C5 single 2.246 0.020 2.246 0.020 -HB1 RU1 C6 single 2.196 0.020 2.196 0.020 -HB1 RU1 C7 single 2.162 0.020 2.162 0.020 -HB1 RU1 C8 single 2.199 0.020 2.199 0.020 -HB1 C9 RU1 single 2.246 0.020 2.246 0.020 -HB1 RU1 N3 single 2.145 0.020 2.145 0.020 -HB1 RU1 N1 single 2.090 0.020 2.090 0.020 -HB1 C5 C6 double 1.500 0.020 1.500 0.020 -HB1 C5 C9 double 1.500 0.020 1.500 0.020 -HB1 C6 C7 single 1.524 0.020 1.524 0.020 -HB1 H6C1 C6 single 1.089 0.010 0.989 0.005 -HB1 C7 C8 double 1.524 0.020 1.524 0.020 -HB1 H7C1 C7 single 1.089 0.010 0.989 0.005 -HB1 C8 C9 single 1.524 0.020 1.524 0.020 -HB1 H8C1 C8 single 1.089 0.010 0.989 0.005 -HB1 H9C1 C9 single 1.089 0.010 0.989 0.005 -HB1 N3 C2 double 1.337 0.020 1.337 0.020 -HB1 N3 C3 single 1.410 0.020 1.410 0.020 -HB1 C2 C1 single 1.390 0.020 1.390 0.020 -HB1 H2 C2 single 1.082 0.013 0.975 0.010 -HB1 N1 C11 single 1.405 0.020 1.405 0.020 -HB1 N1 C10 single 1.405 0.020 1.405 0.020 -HB1 H1 N1 single 1.036 0.016 0.914 0.007 -HB1 C11 C16 single 1.490 0.020 1.490 0.020 -HB1 C12 C11 double 1.390 0.020 1.390 0.020 -HB1 C16 C15 double 1.390 0.020 1.390 0.020 -HB1 C16 C17 single 1.490 0.020 1.490 0.020 -HB1 C15 C14 single 1.390 0.020 1.390 0.020 -HB1 H15 C15 single 1.082 0.013 0.975 0.010 -HB1 C14 C13 double 1.390 0.020 1.390 0.020 -HB1 H14 C14 single 1.082 0.013 0.975 0.010 -HB1 C13 C12 single 1.390 0.020 1.390 0.020 -HB1 H13 C13 single 1.082 0.013 0.975 0.010 -HB1 H12 C12 single 1.082 0.013 0.975 0.010 -HB1 C17 C10 single 1.490 0.020 1.490 0.020 -HB1 C17 C18 double 1.490 0.020 1.490 0.020 -HB1 C10 C3 double 1.390 0.020 1.390 0.020 -HB1 C18 C19 single 1.490 0.020 1.490 0.020 -HB1 C18 C21 single 1.490 0.020 1.490 0.020 -HB1 O1 C19 double 1.285 0.020 1.285 0.020 -HB1 C19 N2 single 1.340 0.020 1.340 0.020 -HB1 C21 C20 single 1.490 0.020 1.490 0.020 -HB1 C22 C21 double 1.390 0.020 1.390 0.020 -HB1 N2 C20 single 1.340 0.020 1.340 0.020 -HB1 C20 O2 double 1.285 0.020 1.285 0.020 -HB1 HB N2 single 1.016 0.010 0.899 0.007 -HB1 C3 C22 single 1.490 0.020 1.490 0.020 -HB1 C23 C22 single 1.390 0.020 1.390 0.020 -HB1 C1 C23 double 1.390 0.020 1.390 0.020 -HB1 H23 C23 single 1.082 0.013 0.975 0.010 -HB1 HA C1 single 1.082 0.013 0.975 0.010 +HB1 C4 RU1 SINGLE n 1.96 0.11 1.96 0.11 +HB1 RU1 C5 SINGLE n 2.17 0.02 2.17 0.02 +HB1 RU1 C6 SINGLE n 2.19 0.03 2.19 0.03 +HB1 RU1 C7 SINGLE n 2.22 0.05 2.22 0.05 +HB1 RU1 C8 SINGLE n 2.22 0.05 2.22 0.05 +HB1 RU1 C9 SINGLE n 2.19 0.03 2.19 0.03 +HB1 RU1 N3 SINGLE n 2.08 0.1 2.08 0.1 +HB1 RU1 N1 SINGLE n 2.08 0.1 2.08 0.1 +HB1 O3 C4 DOUBLE n 1.220 0.0200 1.220 0.0200 +HB1 C5 C6 SINGLE y 1.411 0.0182 1.411 0.0182 +HB1 C5 C9 DOUBLE y 1.411 0.0182 1.411 0.0182 +HB1 C6 C7 SINGLE y 1.411 0.0182 1.411 0.0182 +HB1 C7 C8 DOUBLE y 1.411 0.0182 1.411 0.0182 +HB1 C8 C9 SINGLE y 1.411 0.0182 1.411 0.0182 +HB1 N3 C2 DOUBLE y 1.325 0.0100 1.325 0.0100 +HB1 N3 C3 SINGLE y 1.360 0.0100 1.360 0.0100 +HB1 C2 C1 SINGLE y 1.402 0.0103 1.402 0.0103 +HB1 N1 C11 SINGLE y 1.409 0.0187 1.409 0.0187 +HB1 N1 C10 SINGLE y 1.371 0.0100 1.371 0.0100 +HB1 C11 C16 DOUBLE y 1.416 0.0120 1.416 0.0120 +HB1 C11 C12 SINGLE y 1.392 0.0100 1.392 0.0100 +HB1 C16 C15 SINGLE y 1.402 0.0100 1.402 0.0100 +HB1 C16 C17 SINGLE y 1.443 0.0100 1.443 0.0100 +HB1 C15 C14 DOUBLE y 1.387 0.0100 1.387 0.0100 +HB1 C14 C13 SINGLE y 1.394 0.0120 1.394 0.0120 +HB1 C13 C12 DOUBLE y 1.383 0.0100 1.383 0.0100 +HB1 C17 C10 SINGLE y 1.376 0.0100 1.376 0.0100 +HB1 C17 C18 DOUBLE y 1.398 0.0100 1.398 0.0100 +HB1 C10 C3 DOUBLE y 1.426 0.0134 1.426 0.0134 +HB1 C18 C19 SINGLE n 1.483 0.0172 1.483 0.0172 +HB1 C18 C21 SINGLE y 1.401 0.0200 1.401 0.0200 +HB1 C19 O1 DOUBLE n 1.220 0.0100 1.220 0.0100 +HB1 C19 N2 SINGLE n 1.382 0.0147 1.382 0.0147 +HB1 C21 C20 SINGLE n 1.486 0.0129 1.486 0.0129 +HB1 C21 C22 DOUBLE y 1.426 0.0181 1.426 0.0181 +HB1 C20 N2 SINGLE n 1.386 0.0106 1.386 0.0106 +HB1 C20 O2 DOUBLE n 1.219 0.0100 1.219 0.0100 +HB1 C22 C3 SINGLE y 1.406 0.0111 1.406 0.0111 +HB1 C22 C23 SINGLE y 1.410 0.0109 1.410 0.0109 +HB1 C23 C1 DOUBLE y 1.371 0.0100 1.371 0.0100 +HB1 C5 H5C1 SINGLE n 1.085 0.0150 0.941 0.0156 +HB1 C6 H6C1 SINGLE n 1.085 0.0150 0.941 0.0156 +HB1 C7 H7C1 SINGLE n 1.085 0.0150 0.941 0.0156 +HB1 C8 H8C1 SINGLE n 1.085 0.0150 0.941 0.0156 +HB1 C9 H9C1 SINGLE n 1.085 0.0150 0.941 0.0156 +HB1 C2 H2 SINGLE n 1.085 0.0150 0.942 0.0200 +HB1 C15 H15 SINGLE n 1.085 0.0150 0.935 0.0100 +HB1 C14 H14 SINGLE n 1.085 0.0150 0.943 0.0167 +HB1 C13 H13 SINGLE n 1.085 0.0150 0.940 0.0171 +HB1 C12 H12 SINGLE n 1.085 0.0150 0.936 0.0100 +HB1 N2 HB SINGLE n 1.013 0.0120 0.881 0.0200 +HB1 C23 H23 SINGLE n 1.085 0.0150 0.941 0.0100 +HB1 C1 HA SINGLE n 1.085 0.0150 0.941 0.0183 loop_ _chem_comp_angle.comp_id @@ -194,125 +243,110 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HB1 O2 C20 N2 108.000 3.000 -HB1 O2 C20 C21 108.000 3.000 -HB1 N2 C20 C21 108.000 3.000 -HB1 C20 N2 HB 126.000 3.000 -HB1 C20 N2 C19 108.000 3.000 -HB1 HB N2 C19 126.000 3.000 -HB1 N2 C19 O1 108.000 3.000 -HB1 N2 C19 C18 108.000 3.000 -HB1 O1 C19 C18 108.000 3.000 -HB1 C20 C21 C18 108.000 3.000 -HB1 C20 C21 C22 120.000 3.000 -HB1 C18 C21 C22 120.000 3.000 -HB1 C21 C18 C17 120.000 3.000 -HB1 C21 C18 C19 108.000 3.000 -HB1 C17 C18 C19 108.000 3.000 -HB1 C18 C17 C16 120.000 3.000 -HB1 C18 C17 C10 120.000 3.000 -HB1 C16 C17 C10 120.000 3.000 -HB1 C17 C16 C11 120.000 3.000 -HB1 C17 C16 C15 120.000 3.000 -HB1 C11 C16 C15 120.000 3.000 -HB1 C16 C11 C12 120.000 3.000 -HB1 C16 C11 N1 120.000 3.000 -HB1 C12 C11 N1 120.000 3.000 -HB1 C11 C12 H12 120.000 3.000 -HB1 C11 C12 C13 120.000 3.000 -HB1 H12 C12 C13 120.000 3.000 -HB1 C12 C13 H13 120.000 3.000 -HB1 C12 C13 C14 120.000 3.000 -HB1 H13 C13 C14 120.000 3.000 -HB1 C13 C14 H14 120.000 3.000 -HB1 C13 C14 C15 120.000 3.000 -HB1 H14 C14 C15 120.000 3.000 -HB1 C14 C15 H15 120.000 3.000 -HB1 C14 C15 C16 120.000 3.000 -HB1 H15 C15 C16 120.000 3.000 -HB1 C21 C22 C23 120.000 3.000 -HB1 C21 C22 C3 120.000 3.000 -HB1 C23 C22 C3 120.000 3.000 -HB1 C22 C23 H23 120.000 3.000 -HB1 C22 C23 C1 120.000 3.000 -HB1 H23 C23 C1 120.000 3.000 -HB1 C23 C1 HA 120.000 3.000 -HB1 C23 C1 C2 120.000 3.000 -HB1 HA C1 C2 120.000 3.000 -HB1 C1 C2 H2 120.000 3.000 -HB1 C1 C2 N3 120.000 3.000 -HB1 H2 C2 N3 120.000 3.000 -HB1 C22 C3 N3 120.000 3.000 -HB1 C22 C3 C10 120.000 3.000 -HB1 N3 C3 C10 120.000 3.000 -HB1 C3 N3 RU1 120.000 3.000 -HB1 C3 N3 C2 120.000 3.000 -HB1 RU1 N3 C2 120.000 3.000 -HB1 C3 C10 N1 120.000 3.000 -HB1 C3 C10 C17 120.000 3.000 -HB1 N1 C10 C17 120.000 3.000 -HB1 C10 N1 H1 109.500 3.000 -HB1 C10 N1 RU1 109.500 3.000 -HB1 C10 N1 C11 109.500 3.000 -HB1 H1 N1 RU1 109.500 3.000 -HB1 H1 N1 C11 109.500 3.000 -HB1 RU1 N1 C11 109.500 3.000 -HB1 N1 RU1 C4 95.861 3.000 -HB1 N1 RU1 C9 95.932 3.000 -HB1 N1 RU1 C5 116.857 3.000 -HB1 N1 RU1 C6 154.432 3.000 -HB1 N1 RU1 C7 145.159 3.000 -HB1 N1 RU1 C8 108.428 3.000 -HB1 N1 RU1 N3 79.416 3.000 -HB1 C4 RU1 C9 145.842 3.000 -HB1 C5 RU1 C6 39.450 3.000 -HB1 C5 RU1 C7 62.704 3.000 -HB1 C6 RU1 C7 40.925 3.000 -HB1 C5 RU1 C8 62.398 3.000 -HB1 C6 RU1 C8 62.769 3.000 -HB1 C7 RU1 C8 40.900 3.000 -HB1 C5 RU1 N3 92.982 3.000 -HB1 C6 RU1 N3 99.808 3.000 -HB1 C7 RU1 N3 134.442 3.000 -HB1 C8 RU1 N3 155.255 3.000 -HB1 C4 RU1 C5 147.280 3.000 -HB1 C9 RU1 C5 39.017 3.000 -HB1 C4 RU1 C6 109.671 3.000 -HB1 C9 RU1 C6 62.078 3.000 -HB1 C4 RU1 C7 90.611 3.000 -HB1 C9 RU1 C7 62.438 3.000 -HB1 C4 RU1 C8 108.648 3.000 -HB1 C9 RU1 C8 40.093 3.000 -HB1 C4 RU1 N3 93.398 3.000 -HB1 C9 RU1 N3 120.265 3.000 -HB1 RU1 C4 O3 180.000 3.000 -HB1 RU1 C9 H9C1 109.500 3.000 -HB1 RU1 C9 C5 70.510 3.000 -HB1 RU1 C9 C8 68.290 3.000 -HB1 H9C1 C9 C5 108.810 3.000 -HB1 H9C1 C9 C8 108.340 3.000 -HB1 C5 C9 C8 109.470 3.000 -HB1 C9 C5 RU1 70.473 3.000 -HB1 C9 C5 C6 120.000 3.000 -HB1 RU1 C5 C6 68.474 3.000 -HB1 C9 C8 H8C1 108.340 3.000 -HB1 C9 C8 C7 111.000 3.000 -HB1 C9 C8 RU1 71.617 3.000 -HB1 H8C1 C8 C7 108.340 3.000 -HB1 H8C1 C8 RU1 109.500 3.000 -HB1 C7 C8 RU1 68.276 3.000 -HB1 C8 C7 H7C1 108.340 3.000 -HB1 C8 C7 C6 111.000 3.000 -HB1 C8 C7 RU1 70.825 3.000 -HB1 H7C1 C7 C6 108.340 3.000 -HB1 H7C1 C7 RU1 109.500 3.000 -HB1 C6 C7 RU1 70.725 3.000 -HB1 C7 C6 H6C1 108.340 3.000 -HB1 C7 C6 RU1 68.350 3.000 -HB1 C7 C6 C5 109.470 3.000 -HB1 RU1 C6 C5 72.076 3.000 -HB1 H6C1 C6 RU1 109.500 3.000 -HB1 H6C1 C6 C5 108.810 3.000 +HB1 RU1 C4 O3 180.00 5.0 +HB1 RU1 N3 C2 121.4015 5.0 +HB1 RU1 N3 C3 121.4015 5.0 +HB1 RU1 N1 C11 127.0355 5.0 +HB1 RU1 N1 C10 127.0355 5.0 +HB1 C6 C5 C9 108.000 1.50 +HB1 C6 C5 H5C1 126.000 2.30 +HB1 C9 C5 H5C1 126.000 2.30 +HB1 C5 C6 C7 108.000 1.50 +HB1 C5 C6 H6C1 126.000 2.30 +HB1 C7 C6 H6C1 126.000 2.30 +HB1 C6 C7 C8 108.000 1.50 +HB1 C6 C7 H7C1 126.000 2.30 +HB1 C8 C7 H7C1 126.000 2.30 +HB1 C7 C8 C9 108.000 1.50 +HB1 C7 C8 H8C1 126.000 2.30 +HB1 C9 C8 H8C1 126.000 2.30 +HB1 C5 C9 C8 108.000 1.50 +HB1 C5 C9 H9C1 126.000 2.30 +HB1 C8 C9 H9C1 126.000 2.30 +HB1 C2 N3 C3 117.197 1.50 +HB1 N3 C2 C1 124.081 1.50 +HB1 N3 C2 H2 117.794 1.50 +HB1 C1 C2 H2 118.125 1.50 +HB1 C11 N1 C10 105.929 1.50 +HB1 N1 C11 C16 109.982 3.00 +HB1 N1 C11 C12 129.280 1.53 +HB1 C16 C11 C12 120.738 1.50 +HB1 C11 C16 C15 119.836 1.50 +HB1 C11 C16 C17 107.621 3.00 +HB1 C15 C16 C17 132.543 1.94 +HB1 C16 C15 C14 119.038 1.50 +HB1 C16 C15 H15 120.443 1.50 +HB1 C14 C15 H15 120.520 1.50 +HB1 C15 C14 C13 120.913 1.50 +HB1 C15 C14 H14 119.656 1.50 +HB1 C13 C14 H14 119.430 1.50 +HB1 C14 C13 C12 121.589 1.50 +HB1 C14 C13 H13 119.265 1.50 +HB1 C12 C13 H13 119.147 1.50 +HB1 C11 C12 C13 117.887 1.50 +HB1 C11 C12 H12 120.889 1.50 +HB1 C13 C12 H12 121.224 1.50 +HB1 C16 C17 C10 107.675 3.00 +HB1 C16 C17 C18 132.204 3.00 +HB1 C10 C17 C18 120.121 3.00 +HB1 N1 C10 C17 108.793 2.03 +HB1 N1 C10 C3 129.570 3.00 +HB1 C17 C10 C3 121.638 1.50 +HB1 C17 C18 C19 131.668 1.50 +HB1 C17 C18 C21 120.445 1.92 +HB1 C19 C18 C21 107.887 2.09 +HB1 C18 C19 O1 128.332 1.50 +HB1 C18 C19 N2 106.348 1.50 +HB1 O1 C19 N2 125.320 2.97 +HB1 C18 C21 C20 107.887 2.09 +HB1 C18 C21 C22 120.697 3.00 +HB1 C20 C21 C22 131.416 1.50 +HB1 C21 C20 N2 106.743 1.50 +HB1 C21 C20 O2 128.654 1.50 +HB1 N2 C20 O2 124.604 1.50 +HB1 C19 N2 C20 111.136 1.50 +HB1 C19 N2 HB 124.685 1.50 +HB1 C20 N2 HB 124.179 3.00 +HB1 C21 C22 C3 117.689 1.50 +HB1 C21 C22 C23 123.307 1.50 +HB1 C3 C22 C23 119.004 2.14 +HB1 N3 C3 C10 119.534 1.59 +HB1 N3 C3 C22 121.056 1.50 +HB1 C10 C3 C22 119.410 1.96 +HB1 C22 C23 C1 120.295 1.50 +HB1 C22 C23 H23 119.373 1.50 +HB1 C1 C23 H23 120.331 1.50 +HB1 C2 C1 C23 118.366 1.50 +HB1 C2 C1 HA 120.722 1.50 +HB1 C23 C1 HA 120.912 1.50 +HB1 C9 RU1 C7 62.84 3.0 +HB1 C9 RU1 C8 37.72 3.0 +HB1 C9 RU1 C6 63.71 3.0 +HB1 C9 RU1 N1 103.21 7.05 +HB1 C9 RU1 C4 111.37 9.42 +HB1 C9 RU1 C5 38.06 3.0 +HB1 C9 RU1 N3 153.83 5.92 +HB1 C7 RU1 C8 36.95 3.0 +HB1 C7 RU1 C6 37.72 3.0 +HB1 C7 RU1 N1 121.14 10.27 +HB1 C7 RU1 C4 146.94 9.48 +HB1 C7 RU1 C5 62.9 3.0 +HB1 C7 RU1 N3 96.28 4.87 +HB1 C8 RU1 C6 62.84 3.0 +HB1 C8 RU1 N1 96.28 4.87 +HB1 C8 RU1 C4 146.94 9.48 +HB1 C8 RU1 C5 62.9 3.0 +HB1 C8 RU1 N3 121.14 10.27 +HB1 C6 RU1 N1 153.83 5.92 +HB1 C6 RU1 C4 111.37 9.42 +HB1 C6 RU1 C5 38.06 3.0 +HB1 C6 RU1 N3 103.21 7.05 +HB1 N1 RU1 C4 90.27 5.9 +HB1 N1 RU1 C5 137.29 11.4 +HB1 N1 RU1 N3 84.69 8.02 +HB1 C4 RU1 C5 94.07 4.49 +HB1 C4 RU1 N3 90.27 5.9 +HB1 C5 RU1 N3 137.29 11.4 loop_ _chem_comp_tor.comp_id @@ -324,94 +358,163 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HB1 CONST_1 O2 C20 N2 C19 180.000 0.000 0 -HB1 CONST_2 C20 N2 C19 O1 180.000 0.000 0 -HB1 CONST_3 O2 C20 C21 C22 0.000 0.000 0 -HB1 CONST_4 C20 C21 C18 C17 180.000 0.000 0 -HB1 CONST_5 C21 C18 C19 N2 0.000 0.000 0 -HB1 CONST_6 C21 C18 C17 C16 180.000 0.000 0 -HB1 CONST_7 C18 C17 C10 C3 0.000 0.000 0 -HB1 CONST_8 C18 C17 C16 C11 180.000 0.000 0 -HB1 CONST_9 C17 C16 C15 C14 180.000 0.000 0 -HB1 CONST_10 C17 C16 C11 C12 180.000 0.000 0 -HB1 CONST_11 C16 C11 C12 C13 0.000 0.000 0 -HB1 CONST_12 C11 C12 C13 C14 0.000 0.000 0 -HB1 CONST_13 C12 C13 C14 C15 0.000 0.000 0 -HB1 CONST_14 C13 C14 C15 C16 0.000 0.000 0 -HB1 CONST_15 C20 C21 C22 C3 -178.468 0.000 0 -HB1 CONST_16 C21 C22 C23 C1 180.000 0.000 0 -HB1 CONST_17 C22 C23 C1 C2 0.000 0.000 0 -HB1 CONST_18 C23 C1 C2 N3 0.000 0.000 0 -HB1 CONST_19 C21 C22 C3 C10 2.013 0.000 0 -HB1 CONST_20 C22 C3 N3 RU1 180.000 0.000 0 -HB1 CONST_21 C3 N3 C2 C1 0.000 0.000 0 -HB1 CONST_22 C22 C3 C10 N1 -179.985 0.000 0 -HB1 CONST_23 C3 C10 N1 RU1 -4.592 0.000 0 -HB1 CONST_24 C10 N1 C11 C16 -1.674 0.000 0 -HB1 var_1 C10 N1 RU1 C9 -115.515 20.000 1 -HB1 var_2 N1 RU1 C5 C9 -61.032 20.000 1 -HB1 var_3 N1 RU1 C6 C7 -113.465 20.000 1 -HB1 var_4 N1 RU1 C7 C8 19.255 20.000 1 -HB1 var_5 N1 RU1 C8 C9 75.020 20.000 1 -HB1 CONST_25 N1 RU1 N3 C3 -3.628 0.000 0 -HB1 var_6 N1 RU1 C4 O3 131.438 20.000 1 -HB1 var_7 N1 RU1 C9 C8 -112.866 20.000 1 -HB1 var_8 C9 C5 C6 C7 -0.561 20.000 3 -HB1 var_9 RU1 C9 C8 C7 -61.628 20.000 3 -HB1 var_10 C9 C8 C7 C6 -0.045 20.000 3 -HB1 var_11 C8 C7 C6 RU1 63.874 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -HB1 chir_01 C6 RU1 C5 C7 positiv -HB1 chir_02 C7 RU1 C6 C8 positiv -HB1 chir_03 C8 RU1 C7 C9 positiv -HB1 chir_04 C9 RU1 C5 C8 negativ -HB1 chir_05 N1 RU1 C11 C10 positiv +HB1 const_0 N1 C11 C16 C15 180.000 0.0 1 +HB1 const_1 N1 C11 C12 C13 180.000 0.0 1 +HB1 const_2 C14 C15 C16 C11 0.000 0.0 1 +HB1 const_3 C11 C16 C17 C10 0.000 0.0 1 +HB1 const_4 C13 C14 C15 C16 0.000 0.0 1 +HB1 const_5 C12 C13 C14 C15 0.000 0.0 1 +HB1 const_6 C11 C12 C13 C14 0.000 0.0 1 +HB1 const_7 N1 C10 C17 C16 0.000 0.0 1 +HB1 const_8 C16 C17 C18 C19 0.000 0.0 1 +HB1 const_9 N1 C10 C3 N3 0.000 0.0 1 +HB1 sp2_sp2_1 C17 C18 C19 O1 0.000 5.0 1 +HB1 const_10 C17 C18 C21 C20 180.000 0.0 1 +HB1 sp2_sp2_2 O1 C19 N2 C20 180.000 5.0 1 +HB1 sp2_sp2_3 O2 C20 C21 C18 180.000 5.0 1 +HB1 const_11 C18 C21 C22 C3 0.000 0.0 1 +HB1 sp2_sp2_4 O2 C20 N2 C19 180.000 5.0 1 +HB1 const_12 C21 C22 C3 N3 180.000 0.0 1 +HB1 const_13 C21 C22 C23 C1 180.000 0.0 1 +HB1 const_14 C2 C1 C23 C22 0.000 0.0 1 +HB1 const_15 C9 C5 C6 C7 0.000 0.0 1 +HB1 const_16 C6 C5 C9 C8 0.000 0.0 1 +HB1 const_17 C5 C6 C7 C8 0.000 0.0 1 +HB1 const_18 C6 C7 C8 C9 0.000 0.0 1 +HB1 const_19 C7 C8 C9 C5 0.000 0.0 1 +HB1 const_20 C10 C3 N3 C2 180.000 0.0 1 +HB1 const_21 C1 C2 N3 C3 0.000 0.0 1 +HB1 const_22 C23 C1 C2 N3 0.000 0.0 1 +HB1 const_23 C16 C11 N1 C10 0.000 0.0 1 +HB1 const_24 C17 C10 N1 C11 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HB1 plan-1 C5 0.020 -HB1 plan-1 RU1 0.020 -HB1 plan-1 C6 0.020 -HB1 plan-1 C9 0.020 -HB1 plan-2 N3 0.020 -HB1 plan-2 RU1 0.020 -HB1 plan-2 C2 0.020 -HB1 plan-2 C3 0.020 -HB1 plan-2 C23 0.020 -HB1 plan-2 C1 0.020 -HB1 plan-2 H2 0.020 -HB1 plan-2 C10 0.020 -HB1 plan-2 C22 0.020 -HB1 plan-2 H23 0.020 -HB1 plan-2 HA 0.020 -HB1 plan-2 C17 0.020 -HB1 plan-2 C18 0.020 -HB1 plan-2 C21 0.020 -HB1 plan-2 C19 0.020 -HB1 plan-2 C20 0.020 -HB1 plan-2 N2 0.020 -HB1 plan-2 C11 0.020 -HB1 plan-2 N1 0.020 -HB1 plan-2 C16 0.020 -HB1 plan-2 C12 0.020 -HB1 plan-2 C15 0.020 -HB1 plan-2 C14 0.020 -HB1 plan-2 C13 0.020 -HB1 plan-2 H15 0.020 -HB1 plan-2 H14 0.020 -HB1 plan-2 H13 0.020 -HB1 plan-2 H12 0.020 -HB1 plan-2 O1 0.020 -HB1 plan-2 O2 0.020 -HB1 plan-2 HB 0.020 +HB1 plan-9 RU1 0.060 +HB1 plan-9 N3 0.060 +HB1 plan-9 C2 0.060 +HB1 plan-9 C3 0.060 +HB1 plan-10 RU1 0.060 +HB1 plan-10 N1 0.060 +HB1 plan-10 C11 0.060 +HB1 plan-10 C10 0.060 +HB1 plan-1 C11 0.020 +HB1 plan-1 C12 0.020 +HB1 plan-1 C13 0.020 +HB1 plan-1 C14 0.020 +HB1 plan-1 C15 0.020 +HB1 plan-1 C16 0.020 +HB1 plan-1 C17 0.020 +HB1 plan-1 H12 0.020 +HB1 plan-1 H13 0.020 +HB1 plan-1 H14 0.020 +HB1 plan-1 H15 0.020 +HB1 plan-1 N1 0.020 +HB1 plan-2 C10 0.020 +HB1 plan-2 C11 0.020 +HB1 plan-2 C12 0.020 +HB1 plan-2 C15 0.020 +HB1 plan-2 C16 0.020 +HB1 plan-2 C17 0.020 +HB1 plan-2 C18 0.020 +HB1 plan-2 C3 0.020 +HB1 plan-2 N1 0.020 +HB1 plan-3 C10 0.020 +HB1 plan-3 C16 0.020 +HB1 plan-3 C17 0.020 +HB1 plan-3 C18 0.020 +HB1 plan-3 C19 0.020 +HB1 plan-3 C20 0.020 +HB1 plan-3 C21 0.020 +HB1 plan-3 C22 0.020 +HB1 plan-3 C23 0.020 +HB1 plan-3 C3 0.020 +HB1 plan-3 N1 0.020 +HB1 plan-3 N3 0.020 +HB1 plan-4 C1 0.020 +HB1 plan-4 C10 0.020 +HB1 plan-4 C2 0.020 +HB1 plan-4 C21 0.020 +HB1 plan-4 C22 0.020 +HB1 plan-4 C23 0.020 +HB1 plan-4 C3 0.020 +HB1 plan-4 H2 0.020 +HB1 plan-4 H23 0.020 +HB1 plan-4 HA 0.020 +HB1 plan-4 N3 0.020 +HB1 plan-5 C5 0.020 +HB1 plan-5 C6 0.020 +HB1 plan-5 C7 0.020 +HB1 plan-5 C8 0.020 +HB1 plan-5 C9 0.020 +HB1 plan-5 H5C1 0.020 +HB1 plan-5 H6C1 0.020 +HB1 plan-5 H7C1 0.020 +HB1 plan-5 H8C1 0.020 +HB1 plan-5 H9C1 0.020 +HB1 plan-6 C18 0.020 +HB1 plan-6 C19 0.020 +HB1 plan-6 N2 0.020 +HB1 plan-6 O1 0.020 +HB1 plan-7 C20 0.020 +HB1 plan-7 C21 0.020 +HB1 plan-7 N2 0.020 +HB1 plan-7 O2 0.020 +HB1 plan-8 C19 0.020 +HB1 plan-8 C20 0.020 +HB1 plan-8 HB 0.020 +HB1 plan-8 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HB1 ring-1 C11 YES +HB1 ring-1 C16 YES +HB1 ring-1 C15 YES +HB1 ring-1 C14 YES +HB1 ring-1 C13 YES +HB1 ring-1 C12 YES +HB1 ring-2 N1 YES +HB1 ring-2 C11 YES +HB1 ring-2 C16 YES +HB1 ring-2 C17 YES +HB1 ring-2 C10 YES +HB1 ring-3 C17 YES +HB1 ring-3 C10 YES +HB1 ring-3 C18 YES +HB1 ring-3 C21 YES +HB1 ring-3 C22 YES +HB1 ring-3 C3 YES +HB1 ring-4 C18 NO +HB1 ring-4 C19 NO +HB1 ring-4 C21 NO +HB1 ring-4 C20 NO +HB1 ring-4 N2 NO +HB1 ring-5 N3 YES +HB1 ring-5 C2 YES +HB1 ring-5 C22 YES +HB1 ring-5 C3 YES +HB1 ring-5 C23 YES +HB1 ring-5 C1 YES +HB1 ring-6 C5 YES +HB1 ring-6 C6 YES +HB1 ring-6 C7 YES +HB1 ring-6 C8 YES +HB1 ring-6 C9 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HB1 acedrg 312 'dictionary generator' +HB1 'acedrg_database' 12 'data source' +HB1 rdkit 2019.09.1 'Chemoinformatics tool' +HB1 servalcat 0.4.95 'optimization tool' +HB1 metalCoord 0.1.68 'metal coordination analysis' +HB1 metalCoord 0.1.68 'metal coordination analysis' diff --git a/h/HBF.cif b/h/HBF.cif new file mode 100644 index 000000000..b9fffa453 --- /dev/null +++ b/h/HBF.cif @@ -0,0 +1,483 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +HBF HBF "ferrocene homobiotin derivative" NON-POLYMER 51 25 . + +data_comp_HBF +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +HBF FE1 FE1 FE FE 2.00 -17.374 41.451 18.772 +HBF C11 C11 C C1 0 -17.730 42.500 15.858 +HBF C12 C12 C C1 0 -17.881 41.666 14.829 +HBF C17 C17 C CR5 -1 -18.290 42.343 17.189 +HBF C16 C16 C CR15 0 -18.107 43.267 18.227 +HBF C15 C15 C CR15 0 -18.787 42.792 19.366 +HBF C14 C14 C CR15 0 -19.392 41.563 19.025 +HBF C18 C18 C CR15 0 -19.080 41.291 17.678 +HBF C10 C10 C CH2 0 -17.267 41.801 13.454 +HBF C9 C9 C CH2 0 -15.771 41.451 13.352 +HBF C8 C8 C CH2 0 -15.351 39.987 13.647 +HBF C7 C7 C CH2 0 -14.587 39.206 12.564 +HBF C2 C2 C CH1 0 -13.209 38.599 12.913 +HBF C4 C4 C CH1 0 -12.944 37.076 12.631 +HBF N2 N2 N NH1 0 -13.362 36.583 11.335 +HBF C3 C3 C CR5 0 -12.361 36.045 10.614 +HBF O3 O3 O O 0 -12.467 35.530 9.491 +HBF S1 S1 S S2 0 -11.853 39.404 12.003 +HBF C6 C6 C CH2 0 -10.694 38.200 12.636 +HBF C5 C5 C CH1 0 -11.409 36.850 12.586 +HBF N1 N1 N NH1 0 -11.227 36.158 11.329 +HBF C19 C19 C CR15 0 -16.081 41.184 20.325 +HBF C20 C20 C CR15 0 -15.392 41.676 19.194 +HBF C21 C21 C CR15 0 -15.566 40.752 18.140 +HBF C22 C22 C CR15 -1 -16.362 39.688 18.620 +HBF C23 C23 C CR15 0 -16.680 39.955 19.970 +HBF H1 H1 H H 0 -17.210 43.275 15.721 +HBF H3 H3 H H 0 -18.426 40.910 14.953 +HBF HC16 HC16 H H 0 -17.613 44.068 18.165 +HBF HC15 HC15 H H 0 -18.829 43.217 20.204 +HBF HC14 HC14 H H 0 -19.910 41.022 19.594 +HBF HC18 HC18 H H 0 -19.353 40.535 17.185 +HBF H9 H9 H H 0 -17.393 42.723 13.144 +HBF H10 H10 H H 0 -17.763 41.227 12.832 +HBF H11 H11 H H 0 -15.284 42.029 13.980 +HBF H12 H12 H H 0 -15.466 41.699 12.452 +HBF H13 H13 H H 0 -16.160 39.474 13.866 +HBF H14 H14 H H 0 -14.816 39.998 14.470 +HBF H15 H15 H H 0 -14.466 39.791 11.787 +HBF H16 H16 H H 0 -15.172 38.476 12.270 +HBF H17 H17 H H 0 -13.043 38.751 13.888 +HBF H18 H18 H H 0 -13.349 36.523 13.341 +HBF H19 H19 H H 0 -14.171 36.611 11.036 +HBF H20 H20 H H 0 -10.438 38.421 13.566 +HBF H21 H21 H H 0 -9.876 38.180 12.079 +HBF H22 H22 H H 0 -11.119 36.276 13.335 +HBF H23 H23 H H 0 -10.474 35.842 11.050 +HBF HC19 HC19 H H 0 -16.131 41.601 21.167 +HBF HC20 HC20 H H 0 -14.904 42.479 19.150 +HBF HC21 HC21 H H 0 -15.214 40.831 17.271 +HBF HC22 HC22 H H 0 -16.633 38.934 18.126 +HBF HC23 HC23 H H 0 -17.200 39.410 20.534 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HBF C11 C(C[5a]C[5a]2)(CCH)(H) +HBF C12 C(CC[5a]H)(CCHH)(H) +HBF C17 C[5a](C[5a]C[5a]H)2(CCH){2|H<1>} +HBF C16 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +HBF C15 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +HBF C14 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +HBF C18 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +HBF C10 C(CCHH)(CCH)(H)2 +HBF C9 C(CCHH)2(H)2 +HBF C8 C(CC[5]HH)(CCHH)(H)2 +HBF C7 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +HBF C2 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +HBF C4 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +HBF N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +HBF C3 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +HBF O3 O(C[5]N[5]2) +HBF S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +HBF C6 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +HBF C5 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +HBF N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +HBF C19 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +HBF C20 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +HBF C21 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +HBF C22 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +HBF C23 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +HBF H1 H(CC[5a]C) +HBF H3 H(CCC) +HBF HC16 H(C[5a]C[5a]2) +HBF HC15 H(C[5a]C[5a]2) +HBF HC14 H(C[5a]C[5a]2) +HBF HC18 H(C[5a]C[5a]2) +HBF H9 H(CCCH) +HBF H10 H(CCCH) +HBF H11 H(CCCH) +HBF H12 H(CCCH) +HBF H13 H(CCCH) +HBF H14 H(CCCH) +HBF H15 H(CC[5]CH) +HBF H16 H(CC[5]CH) +HBF H17 H(C[5]C[5,5]S[5]C) +HBF H18 H(C[5,5]C[5,5]C[5]N[5]) +HBF H19 H(N[5]C[5,5]C[5]) +HBF H20 H(C[5]C[5,5]S[5]H) +HBF H21 H(C[5]C[5,5]S[5]H) +HBF H22 H(C[5,5]C[5,5]C[5]N[5]) +HBF H23 H(N[5]C[5,5]C[5]) +HBF HC19 H(C[5a]C[5a]2) +HBF HC20 H(C[5a]C[5a]2) +HBF HC21 H(C[5a]C[5a]2) +HBF HC22 H(C[5a]C[5a]2) +HBF HC23 H(C[5a]C[5a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +HBF C17 FE1 SINGLE n 2.04 0.02 2.04 0.02 +HBF C16 FE1 SINGLE n 2.04 0.02 2.04 0.02 +HBF C15 FE1 SINGLE n 2.04 0.02 2.04 0.02 +HBF C14 FE1 SINGLE n 2.04 0.02 2.04 0.02 +HBF C18 FE1 SINGLE n 2.04 0.02 2.04 0.02 +HBF C19 FE1 SINGLE n 2.04 0.02 2.04 0.02 +HBF C20 FE1 SINGLE n 2.04 0.02 2.04 0.02 +HBF C21 FE1 SINGLE n 2.04 0.02 2.04 0.02 +HBF C22 FE1 SINGLE n 2.04 0.02 2.04 0.02 +HBF C23 FE1 SINGLE n 2.04 0.02 2.04 0.02 +HBF C11 C12 DOUBLE n 1.320 0.0200 1.320 0.0200 +HBF C11 C17 SINGLE n 1.447 0.0140 1.447 0.0140 +HBF C12 C10 SINGLE n 1.502 0.0182 1.502 0.0182 +HBF C17 C16 SINGLE y 1.391 0.0155 1.391 0.0155 +HBF C17 C18 SINGLE y 1.391 0.0155 1.391 0.0155 +HBF C16 C15 DOUBLE y 1.404 0.0200 1.404 0.0200 +HBF C15 C14 SINGLE y 1.411 0.0182 1.411 0.0182 +HBF C14 C18 DOUBLE y 1.404 0.0200 1.404 0.0200 +HBF C10 C9 SINGLE n 1.532 0.0148 1.532 0.0148 +HBF C9 C8 SINGLE n 1.521 0.0200 1.521 0.0200 +HBF C8 C7 SINGLE n 1.530 0.0100 1.530 0.0100 +HBF C7 C2 SINGLE n 1.519 0.0178 1.519 0.0178 +HBF C2 C4 SINGLE n 1.556 0.0200 1.556 0.0200 +HBF C2 S1 SINGLE n 1.818 0.0148 1.818 0.0148 +HBF C4 N2 SINGLE n 1.446 0.0100 1.446 0.0100 +HBF C4 C5 SINGLE n 1.547 0.0194 1.547 0.0194 +HBF N2 C3 SINGLE n 1.346 0.0100 1.346 0.0100 +HBF C3 O3 DOUBLE n 1.240 0.0100 1.240 0.0100 +HBF C3 N1 SINGLE n 1.346 0.0100 1.346 0.0100 +HBF S1 C6 SINGLE n 1.787 0.0200 1.787 0.0200 +HBF C6 C5 SINGLE n 1.529 0.0100 1.529 0.0100 +HBF C5 N1 SINGLE n 1.447 0.0100 1.447 0.0100 +HBF C19 C20 SINGLE y 1.411 0.0182 1.411 0.0182 +HBF C19 C23 DOUBLE y 1.411 0.0182 1.411 0.0182 +HBF C20 C21 DOUBLE y 1.411 0.0182 1.411 0.0182 +HBF C21 C22 SINGLE y 1.411 0.0182 1.411 0.0182 +HBF C22 C23 SINGLE y 1.411 0.0182 1.411 0.0182 +HBF C11 H1 SINGLE n 1.085 0.0150 0.942 0.0200 +HBF C12 H3 SINGLE n 1.085 0.0150 0.940 0.0118 +HBF C16 HC16 SINGLE n 1.085 0.0150 0.943 0.0157 +HBF C15 HC15 SINGLE n 1.085 0.0150 0.941 0.0156 +HBF C14 HC14 SINGLE n 1.085 0.0150 0.941 0.0156 +HBF C18 HC18 SINGLE n 1.085 0.0150 0.943 0.0157 +HBF C10 H9 SINGLE n 1.092 0.0100 0.981 0.0200 +HBF C10 H10 SINGLE n 1.092 0.0100 0.981 0.0200 +HBF C9 H11 SINGLE n 1.092 0.0100 0.982 0.0161 +HBF C9 H12 SINGLE n 1.092 0.0100 0.982 0.0161 +HBF C8 H13 SINGLE n 1.092 0.0100 0.982 0.0163 +HBF C8 H14 SINGLE n 1.092 0.0100 0.982 0.0163 +HBF C7 H15 SINGLE n 1.092 0.0100 0.980 0.0163 +HBF C7 H16 SINGLE n 1.092 0.0100 0.980 0.0163 +HBF C2 H17 SINGLE n 1.092 0.0100 1.000 0.0100 +HBF C4 H18 SINGLE n 1.092 0.0100 0.987 0.0184 +HBF N2 H19 SINGLE n 1.013 0.0120 0.863 0.0172 +HBF C6 H20 SINGLE n 1.092 0.0100 0.990 0.0100 +HBF C6 H21 SINGLE n 1.092 0.0100 0.990 0.0100 +HBF C5 H22 SINGLE n 1.092 0.0100 0.987 0.0184 +HBF N1 H23 SINGLE n 1.013 0.0120 0.863 0.0172 +HBF C19 HC19 SINGLE n 1.085 0.0150 0.941 0.0156 +HBF C20 HC20 SINGLE n 1.085 0.0150 0.941 0.0156 +HBF C21 HC21 SINGLE n 1.085 0.0150 0.941 0.0156 +HBF C22 HC22 SINGLE n 1.085 0.0150 0.941 0.0156 +HBF C23 HC23 SINGLE n 1.085 0.0150 0.941 0.0156 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +HBF C12 C11 C17 126.007 1.50 +HBF C12 C11 H1 117.737 1.50 +HBF C17 C11 H1 116.255 1.61 +HBF C11 C12 C10 124.821 3.00 +HBF C11 C12 H3 118.012 1.50 +HBF C10 C12 H3 117.167 2.60 +HBF C11 C17 C16 126.159 3.00 +HBF C11 C17 C18 126.159 3.00 +HBF C16 C17 C18 107.682 2.33 +HBF C17 C16 C15 108.153 1.50 +HBF C17 C16 HC16 125.505 3.00 +HBF C15 C16 HC16 126.343 2.30 +HBF C16 C15 C14 108.006 1.50 +HBF C16 C15 HC15 125.997 2.30 +HBF C14 C15 HC15 125.997 2.30 +HBF C15 C14 C18 108.006 1.50 +HBF C15 C14 HC14 125.997 2.30 +HBF C18 C14 HC14 125.997 2.30 +HBF C17 C18 C14 108.153 1.50 +HBF C17 C18 HC18 125.505 3.00 +HBF C14 C18 HC18 126.343 2.30 +HBF C12 C10 C9 113.317 3.00 +HBF C12 C10 H9 108.928 1.50 +HBF C12 C10 H10 108.928 1.50 +HBF C9 C10 H9 108.792 1.50 +HBF C9 C10 H10 108.792 1.50 +HBF H9 C10 H10 107.682 2.95 +HBF C10 C9 C8 113.986 3.00 +HBF C10 C9 H11 108.616 1.50 +HBF C10 C9 H12 108.616 1.50 +HBF C8 C9 H11 108.606 1.80 +HBF C8 C9 H12 108.606 1.80 +HBF H11 C9 H12 107.566 1.82 +HBF C9 C8 C7 112.579 3.00 +HBF C9 C8 H13 108.661 1.50 +HBF C9 C8 H14 108.661 1.50 +HBF C7 C8 H13 109.093 1.50 +HBF C7 C8 H14 109.093 1.50 +HBF H13 C8 H14 107.572 1.94 +HBF C8 C7 C2 114.367 3.00 +HBF C8 C7 H15 108.645 1.50 +HBF C8 C7 H16 108.645 1.50 +HBF C2 C7 H15 108.636 1.50 +HBF C2 C7 H16 108.636 1.50 +HBF H15 C7 H16 107.591 1.50 +HBF C7 C2 C4 115.638 3.00 +HBF C7 C2 S1 112.468 3.00 +HBF C7 C2 H17 107.958 1.50 +HBF C4 C2 S1 104.439 3.00 +HBF C4 C2 H17 108.008 1.50 +HBF S1 C2 H17 107.905 1.50 +HBF C2 C4 N2 114.000 3.00 +HBF C2 C4 C5 108.461 1.50 +HBF C2 C4 H18 110.742 1.50 +HBF N2 C4 C5 102.833 1.50 +HBF N2 C4 H18 110.185 1.50 +HBF C5 C4 H18 110.728 1.50 +HBF C4 N2 C3 113.758 1.58 +HBF C4 N2 H19 124.258 3.00 +HBF C3 N2 H19 121.984 3.00 +HBF N2 C3 O3 125.896 1.55 +HBF N2 C3 N1 108.208 1.50 +HBF O3 C3 N1 125.896 1.55 +HBF C2 S1 C6 89.912 3.00 +HBF S1 C6 C5 106.405 3.00 +HBF S1 C6 H20 110.460 1.50 +HBF S1 C6 H21 110.460 1.50 +HBF C5 C6 H20 110.391 1.50 +HBF C5 C6 H21 110.391 1.50 +HBF H20 C6 H21 108.555 1.50 +HBF C4 C5 C6 108.476 3.00 +HBF C4 C5 N1 102.833 1.50 +HBF C4 C5 H22 110.728 1.50 +HBF C6 C5 N1 114.000 3.00 +HBF C6 C5 H22 110.608 1.50 +HBF N1 C5 H22 110.185 1.50 +HBF C3 N1 C5 113.758 1.58 +HBF C3 N1 H23 121.984 3.00 +HBF C5 N1 H23 124.258 3.00 +HBF C20 C19 C23 108.000 1.50 +HBF C20 C19 HC19 126.000 2.30 +HBF C23 C19 HC19 126.000 2.30 +HBF C19 C20 C21 108.000 1.50 +HBF C19 C20 HC20 126.000 2.30 +HBF C21 C20 HC20 126.000 2.30 +HBF C20 C21 C22 108.000 1.50 +HBF C20 C21 HC21 126.000 2.30 +HBF C22 C21 HC21 126.000 2.30 +HBF C21 C22 C23 108.000 1.50 +HBF C21 C22 HC22 126.000 2.30 +HBF C23 C22 HC22 126.000 2.30 +HBF C19 C23 C22 108.000 1.50 +HBF C19 C23 HC23 126.000 2.30 +HBF C22 C23 HC23 126.000 2.30 +HBF C16 FE1 C15 40.57 0.7 +HBF C16 FE1 C17 40.57 0.7 +HBF C16 FE1 C20 108.27 2.49 +HBF C16 FE1 C21 123.33 5.63 +HBF C16 FE1 C19 123.33 5.63 +HBF C16 FE1 C18 68.24 0.8 +HBF C16 FE1 C22 158.86 7.44 +HBF C16 FE1 C14 68.24 0.8 +HBF C16 FE1 C23 158.86 7.44 +HBF C15 FE1 C17 68.24 0.8 +HBF C15 FE1 C20 123.33 5.63 +HBF C15 FE1 C21 158.86 7.44 +HBF C15 FE1 C19 108.27 2.49 +HBF C15 FE1 C18 68.24 0.8 +HBF C15 FE1 C22 158.86 7.44 +HBF C15 FE1 C14 40.57 0.7 +HBF C15 FE1 C23 123.33 5.63 +HBF C17 FE1 C20 123.33 5.63 +HBF C17 FE1 C21 108.27 2.49 +HBF C17 FE1 C19 158.86 7.44 +HBF C17 FE1 C18 40.57 0.7 +HBF C17 FE1 C22 123.33 5.63 +HBF C17 FE1 C14 68.24 0.8 +HBF C17 FE1 C23 158.86 7.44 +HBF C20 FE1 C21 40.57 0.7 +HBF C20 FE1 C19 40.57 0.7 +HBF C20 FE1 C18 158.86 7.44 +HBF C20 FE1 C22 68.24 0.8 +HBF C20 FE1 C14 158.86 7.44 +HBF C20 FE1 C23 68.24 0.8 +HBF C21 FE1 C19 68.24 0.8 +HBF C21 FE1 C18 123.33 5.63 +HBF C21 FE1 C22 40.57 0.7 +HBF C21 FE1 C14 158.86 7.44 +HBF C21 FE1 C23 68.24 0.8 +HBF C19 FE1 C18 158.86 7.44 +HBF C19 FE1 C22 68.24 0.8 +HBF C19 FE1 C14 123.33 5.63 +HBF C19 FE1 C23 40.57 0.7 +HBF C18 FE1 C22 108.27 2.49 +HBF C18 FE1 C14 40.57 0.7 +HBF C18 FE1 C23 123.33 5.63 +HBF C22 FE1 C14 123.33 5.63 +HBF C22 FE1 C23 40.57 0.7 +HBF C14 FE1 C23 108.27 2.49 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +HBF sp2_sp2_1 C17 C11 C12 C10 180.000 5.0 2 +HBF sp2_sp2_2 C12 C11 C17 C16 180.000 5.0 2 +HBF sp3_sp3_1 C4 C2 C7 C8 180.000 10.0 3 +HBF sp3_sp3_2 C7 C2 C4 N2 60.000 10.0 3 +HBF sp3_sp3_3 C7 C2 S1 C6 60.000 10.0 3 +HBF sp2_sp3_1 C3 N2 C4 C2 120.000 20.0 6 +HBF sp3_sp3_4 C2 C4 C5 C6 -60.000 10.0 3 +HBF sp2_sp2_3 O3 C3 N2 C4 180.000 5.0 1 +HBF sp2_sp2_4 O3 C3 N1 C5 180.000 5.0 1 +HBF sp3_sp3_5 C5 C6 S1 C2 -60.000 10.0 3 +HBF sp3_sp3_6 C4 C5 C6 S1 60.000 10.0 3 +HBF sp2_sp3_2 C3 N1 C5 C4 0.000 20.0 6 +HBF sp2_sp3_3 C11 C12 C10 C9 120.000 20.0 6 +HBF const_0 C23 C19 C20 C21 0.000 0.0 1 +HBF const_1 C20 C19 C23 C22 0.000 0.0 1 +HBF const_2 C19 C20 C21 C22 0.000 0.0 1 +HBF const_3 C20 C21 C22 C23 0.000 0.0 1 +HBF const_4 C21 C22 C23 C19 0.000 0.0 1 +HBF const_5 C15 C16 C17 C11 180.000 0.0 1 +HBF const_6 C11 C17 C18 C14 180.000 0.0 1 +HBF const_7 C14 C15 C16 C17 0.000 0.0 1 +HBF const_8 C18 C14 C15 C16 0.000 0.0 1 +HBF const_9 C15 C14 C18 C17 0.000 0.0 1 +HBF sp3_sp3_7 C12 C10 C9 C8 180.000 10.0 3 +HBF sp3_sp3_8 C7 C8 C9 C10 180.000 10.0 3 +HBF sp3_sp3_9 C2 C7 C8 C9 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +HBF chir_1 C2 S1 C4 C7 positive +HBF chir_2 C4 N2 C2 C5 positive +HBF chir_3 C5 N1 C6 C4 negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +HBF plan-1 C19 0.020 +HBF plan-1 C20 0.020 +HBF plan-1 C21 0.020 +HBF plan-1 C22 0.020 +HBF plan-1 C23 0.020 +HBF plan-1 HC19 0.020 +HBF plan-1 HC20 0.020 +HBF plan-1 HC21 0.020 +HBF plan-1 HC22 0.020 +HBF plan-1 HC23 0.020 +HBF plan-2 C11 0.020 +HBF plan-2 C14 0.020 +HBF plan-2 C15 0.020 +HBF plan-2 C16 0.020 +HBF plan-2 C17 0.020 +HBF plan-2 C18 0.020 +HBF plan-2 HC14 0.020 +HBF plan-2 HC15 0.020 +HBF plan-2 HC16 0.020 +HBF plan-2 HC18 0.020 +HBF plan-3 C11 0.020 +HBF plan-3 C12 0.020 +HBF plan-3 C17 0.020 +HBF plan-3 H1 0.020 +HBF plan-4 C10 0.020 +HBF plan-4 C11 0.020 +HBF plan-4 C12 0.020 +HBF plan-4 H3 0.020 +HBF plan-5 C3 0.020 +HBF plan-5 C4 0.020 +HBF plan-5 H19 0.020 +HBF plan-5 N2 0.020 +HBF plan-6 C3 0.020 +HBF plan-6 N1 0.020 +HBF plan-6 N2 0.020 +HBF plan-6 O3 0.020 +HBF plan-7 C3 0.020 +HBF plan-7 C5 0.020 +HBF plan-7 H23 0.020 +HBF plan-7 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HBF ring-1 C2 NO +HBF ring-1 C4 NO +HBF ring-1 S1 NO +HBF ring-1 C6 NO +HBF ring-1 C5 NO +HBF ring-2 C4 NO +HBF ring-2 N2 NO +HBF ring-2 C3 NO +HBF ring-2 C5 NO +HBF ring-2 N1 NO +HBF ring-3 C19 YES +HBF ring-3 C20 YES +HBF ring-3 C21 YES +HBF ring-3 C22 YES +HBF ring-3 C23 YES +HBF ring-4 C17 YES +HBF ring-4 C16 YES +HBF ring-4 C15 YES +HBF ring-4 C14 YES +HBF ring-4 C18 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HBF acedrg 311 'dictionary generator' +HBF 'acedrg_database' 12 'data source' +HBF rdkit 2019.09.1 'Chemoinformatics tool' +HBF servalcat 0.4.93 'optimization tool' +HBF metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HC0.cif b/h/HC0.cif index db4e55cb6..f498f5e98 100644 --- a/h/HC0.cif +++ b/h/HC0.cif @@ -7,42 +7,38 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HC0 HC0 '2 IRON/2 SULFUR/6 CARBONYL/1 WATER I' NON-POLYMER 24 17 . +HC0 HC0 "2 IRON/2 SULFUR/6 CARBONYL/1 WATER INORGANIC CLUSTER" NON-POLYMER 17 15 . data_comp_HC0 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HC0 O7 O O 0.000 47.296 20.401 18.084 -HC0 C7 C C1 0.000 48.140 20.994 18.493 -HC0 H77 H H 0.000 47.606 21.910 18.302 -HC0 FE2 FE FE 0.000 49.549 21.931 19.173 -HC0 S1 S S2 0.000 49.707 23.348 17.350 -HC0 S2 S S2 0.000 51.311 23.213 19.876 -HC0 C6 C C1 0.000 49.578 20.903 20.706 -HC0 H66 H H 0.000 48.840 21.532 21.175 -HC0 O6 O O 0.000 49.636 20.238 21.621 -HC0 C8 C C1 0.000 48.465 23.169 19.909 -HC0 H88 H H 0.000 48.889 22.983 20.881 -HC0 O8 O O 0.000 47.780 23.943 20.339 -HC0 C5 C C 0.000 50.795 20.399 18.390 -HC0 O5 O O 0.000 50.612 19.395 17.923 -HC0 FE1 FE FE 0.000 51.683 22.203 17.717 -HC0 O1 O O 0.000 50.076 25.405 19.007 -HC0 HO12 H H 0.000 49.029 25.736 19.747 -HC0 HO11 H H 0.000 50.304 26.707 18.924 -HC0 C3 C C1 0.000 53.233 21.372 18.209 -HC0 H33 H H 0.000 53.753 21.829 17.384 -HC0 O3 O O 0.000 54.172 20.853 18.528 -HC0 C4 C C1 0.000 51.649 21.479 16.035 -HC0 H44 H H 0.000 52.559 20.936 16.229 -HC0 O4 O O 0.000 51.592 21.050 14.981 +HC0 FE1 FE1 FE FE 10.00 51.643 22.307 17.700 +HC0 FE2 FE2 FE FE 12.00 49.430 21.855 19.258 +HC0 S1 S1 S S -2 49.611 23.171 17.335 +HC0 S2 S2 S S -2 51.312 23.150 19.748 +HC0 O1 O1 O OH2 0 51.884 24.136 16.918 +HC0 O8 O8 O O 0 47.375 23.744 20.718 +HC0 O3 O3 O O 0 54.308 21.144 18.395 +HC0 O4 O4 O O 0 51.935 21.315 14.890 +HC0 O5 O5 O O 0 50.647 19.742 17.802 +HC0 O6 O6 O O 0 49.769 20.214 21.771 +HC0 O7 O7 O O 0 47.163 20.245 18.070 +HC0 C3 C3 C C -2 53.221 21.619 18.111 +HC0 C4 C4 C C -2 51.816 21.721 16.034 +HC0 C5 C5 C C -2 50.777 20.835 18.337 +HC0 C6 C6 C C -2 49.632 20.877 20.756 +HC0 C7 C7 C C -2 48.078 20.894 18.550 +HC0 C8 C8 C C -2 48.170 23.012 20.153 +HC0 HO11 HO11 H H 0 51.900 24.725 17.549 +HC0 HO12 HO12 H H 0 52.642 24.180 16.507 loop_ _chem_comp_tree.comp_id @@ -50,69 +46,86 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HC0 O7 n/a C7 START -HC0 C7 O7 FE2 . -HC0 H77 C7 . . -HC0 FE2 C7 C5 . -HC0 S1 FE2 . . -HC0 S2 FE2 . . -HC0 C6 FE2 O6 . -HC0 H66 C6 . . -HC0 O6 C6 . . -HC0 C8 FE2 O8 . -HC0 H88 C8 . . -HC0 O8 C8 . . -HC0 C5 FE2 FE1 . -HC0 O5 C5 . . -HC0 FE1 C5 C4 . -HC0 O1 FE1 HO11 . -HC0 HO12 O1 . . -HC0 HO11 O1 . . -HC0 C3 FE1 O3 . -HC0 H33 C3 . . -HC0 O3 C3 . . -HC0 C4 FE1 O4 . -HC0 H44 C4 . . -HC0 O4 C4 . END -HC0 FE1 FE2 . ADD -HC0 FE1 S1 . ADD -HC0 FE1 S2 . ADD +HC0 O7 n/a C7 START +HC0 C7 O7 FE2 . +HC0 H77 C7 . . +HC0 FE2 C7 C5 . +HC0 S1 FE2 . . +HC0 S2 FE2 . . +HC0 C6 FE2 O6 . +HC0 H66 C6 . . +HC0 O6 C6 . . +HC0 C8 FE2 O8 . +HC0 H88 C8 . . +HC0 O8 C8 . . +HC0 C5 FE2 FE1 . +HC0 O5 C5 . . +HC0 FE1 C5 C4 . +HC0 O1 FE1 HO11 . +HC0 HO12 O1 . . +HC0 HO11 O1 . . +HC0 C3 FE1 O3 . +HC0 H33 C3 . . +HC0 O3 C3 . . +HC0 C4 FE1 O4 . +HC0 H44 C4 . . +HC0 O4 C4 . END +HC0 FE1 FE2 . ADD +HC0 FE1 S1 . ADD +HC0 FE1 S2 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HC0 S1 S +HC0 S2 S +HC0 O1 O(H)2 +HC0 O8 O(C) +HC0 O3 O(C) +HC0 O4 O(C) +HC0 O5 O(C) +HC0 O6 O(C) +HC0 O7 O(C) +HC0 C3 C(O) +HC0 C4 C(O) +HC0 C5 C(O) +HC0 C6 C(O) +HC0 C7 C(O) +HC0 C8 C(O) +HC0 HO11 H(OH) +HC0 HO12 H(OH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HC0 FE1 FE2 single 2.470 0.020 2.470 0.020 -HC0 FE1 S1 single 2.235 0.020 2.235 0.020 -HC0 FE1 S2 single 2.235 0.020 2.235 0.020 -HC0 O1 FE1 single 2.040 0.020 2.040 0.020 -HC0 C3 FE1 single 1.900 0.020 1.900 0.020 -HC0 C4 FE1 single 1.900 0.020 1.900 0.020 -HC0 FE1 C5 single 1.900 0.020 1.900 0.020 -HC0 S1 FE2 single 2.235 0.020 2.235 0.020 -HC0 S2 FE2 single 2.235 0.020 2.235 0.020 -HC0 C5 FE2 single 1.900 0.020 1.900 0.020 -HC0 C6 FE2 single 1.900 0.020 1.900 0.020 -HC0 FE2 C7 single 1.900 0.020 1.900 0.020 -HC0 C8 FE2 single 1.900 0.020 1.900 0.020 -HC0 HO11 O1 single 0.970 0.012 0.839 0.014 -HC0 HO12 O1 single 0.970 0.012 0.839 0.014 -HC0 O8 C8 double 1.220 0.020 1.220 0.020 -HC0 O3 C3 double 1.220 0.020 1.220 0.020 -HC0 O4 C4 double 1.220 0.020 1.220 0.020 -HC0 O5 C5 double 1.220 0.020 1.220 0.020 -HC0 O6 C6 double 1.220 0.020 1.220 0.020 -HC0 C7 O7 double 1.220 0.020 1.220 0.020 -HC0 H33 C3 single 1.082 0.013 0.975 0.010 -HC0 H44 C4 single 1.082 0.013 0.975 0.010 -HC0 H66 C6 single 1.082 0.013 0.975 0.010 -HC0 H77 C7 single 1.082 0.013 0.975 0.010 -HC0 H88 C8 single 1.082 0.013 0.975 0.010 +HC0 FE1 S1 SINGLE n 2.23 0.02 2.23 0.02 +HC0 FE1 S2 SINGLE n 2.23 0.02 2.23 0.02 +HC0 FE1 O1 SINGLE n 2.000 0.04 2.000 0.04 +HC0 FE1 C3 SINGLE n 1.77 0.03 1.77 0.03 +HC0 FE1 C4 SINGLE n 1.77 0.03 1.77 0.03 +HC0 FE1 C5 SINGLE n 1.77 0.03 1.77 0.03 +HC0 FE2 S1 SINGLE n 2.34 0.01 2.34 0.01 +HC0 FE2 S2 SINGLE n 2.34 0.01 2.34 0.01 +HC0 FE2 C5 SINGLE n 1.93 0.02 1.93 0.02 +HC0 FE2 C6 SINGLE n 1.8 0.03 1.8 0.03 +HC0 FE2 C7 SINGLE n 1.8 0.03 1.8 0.03 +HC0 FE2 C8 SINGLE n 1.93 0.02 1.93 0.02 +HC0 O8 C8 DOUBLE n 1.220 0.0200 1.220 0.0200 +HC0 O3 C3 DOUBLE n 1.220 0.0200 1.220 0.0200 +HC0 O4 C4 DOUBLE n 1.220 0.0200 1.220 0.0200 +HC0 O5 C5 DOUBLE n 1.220 0.0200 1.220 0.0200 +HC0 O6 C6 DOUBLE n 1.220 0.0200 1.220 0.0200 +HC0 O7 C7 DOUBLE n 1.220 0.0200 1.220 0.0200 +HC0 O1 HO11 SINGLE n 0.972 0.0180 0.863 0.0200 +HC0 O1 HO12 SINGLE n 0.972 0.0180 0.863 0.0200 loop_ _chem_comp_angle.comp_id @@ -121,122 +134,52 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HC0 O7 C7 H77 123.000 3.000 -HC0 O7 C7 FE2 120.000 3.000 -HC0 H77 C7 FE2 120.000 3.000 -HC0 C7 FE2 S1 90.000 3.000 -HC0 C7 FE2 S2 180.000 3.000 -HC0 C7 FE2 C6 90.000 3.000 -HC0 C7 FE2 C8 90.000 3.000 -HC0 C7 FE2 C5 90.000 3.000 -HC0 C7 FE2 FE1 90.000 3.000 -HC0 S1 FE2 S2 90.000 3.000 -HC0 S1 FE2 C6 180.000 3.000 -HC0 S2 FE2 C6 90.000 3.000 -HC0 S1 FE2 C8 90.000 3.000 -HC0 S2 FE2 C8 90.000 3.000 -HC0 C6 FE2 C8 90.000 3.000 -HC0 S1 FE2 C5 90.000 3.000 -HC0 S2 FE2 C5 90.000 3.000 -HC0 C6 FE2 C5 90.000 3.000 -HC0 C8 FE2 C5 180.000 3.000 -HC0 S1 FE2 FE1 56.456 3.000 -HC0 S2 FE2 FE1 56.456 3.000 -HC0 C6 FE2 FE1 90.000 3.000 -HC0 C8 FE2 FE1 90.000 3.000 -HC0 C5 FE2 FE1 49.458 3.000 -HC0 FE2 S1 FE1 67.087 3.000 -HC0 FE2 S2 FE1 67.087 3.000 -HC0 FE2 C6 H66 120.000 3.000 -HC0 FE2 C6 O6 120.000 3.000 -HC0 H66 C6 O6 123.000 3.000 -HC0 FE2 C8 H88 120.000 3.000 -HC0 FE2 C8 O8 120.000 3.000 -HC0 H88 C8 O8 123.000 3.000 -HC0 FE2 C5 O5 120.000 3.000 -HC0 FE2 C5 FE1 81.083 3.000 -HC0 O5 C5 FE1 120.000 3.000 -HC0 C5 FE1 O1 90.000 3.000 -HC0 C5 FE1 C3 90.000 3.000 -HC0 C5 FE1 C4 90.000 3.000 -HC0 C5 FE1 FE2 49.458 3.000 -HC0 C5 FE1 S1 90.000 3.000 -HC0 C5 FE1 S2 90.000 3.000 -HC0 O1 FE1 C3 90.000 3.000 -HC0 O1 FE1 C4 90.000 3.000 -HC0 C3 FE1 C4 90.000 3.000 -HC0 FE2 FE1 S1 56.456 3.000 -HC0 FE2 FE1 S2 56.456 3.000 -HC0 S1 FE1 S2 90.000 3.000 -HC0 O1 FE1 FE2 90.000 3.000 -HC0 C3 FE1 FE2 90.000 3.000 -HC0 C4 FE1 FE2 90.000 3.000 -HC0 O1 FE1 S1 90.000 3.000 -HC0 C3 FE1 S1 180.000 3.000 -HC0 C4 FE1 S1 90.000 3.000 -HC0 O1 FE1 S2 90.000 3.000 -HC0 C3 FE1 S2 90.000 3.000 -HC0 C4 FE1 S2 180.000 3.000 -HC0 FE1 O1 HO12 120.000 3.000 -HC0 FE1 O1 HO11 120.000 3.000 -HC0 HO12 O1 HO11 120.000 3.000 -HC0 FE1 C3 H33 120.000 3.000 -HC0 FE1 C3 O3 120.000 3.000 -HC0 H33 C3 O3 123.000 3.000 -HC0 FE1 C4 H44 120.000 3.000 -HC0 FE1 C4 O4 120.000 3.000 -HC0 H44 C4 O4 123.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -HC0 var_1 O7 C7 FE2 C5 -170.750 20.000 1 -HC0 var_2 C7 FE2 S1 FE1 -122.077 20.000 1 -HC0 var_3 C7 FE2 S2 FE1 -121.501 20.000 1 -HC0 var_4 C7 FE2 C6 O6 93.891 20.000 1 -HC0 var_5 C7 FE2 C8 O8 -56.473 20.000 1 -HC0 var_6 C7 FE2 C5 FE1 130.570 20.000 1 -HC0 var_7 FE2 C5 FE1 C4 -128.329 20.000 1 -HC0 var_8 C5 FE1 FE2 C7 -59.805 20.000 1 -HC0 var_9 C5 FE1 S1 FE2 34.858 20.000 1 -HC0 var_10 C5 FE1 S2 FE2 -40.666 20.000 1 -HC0 var_11 C5 FE1 O1 HO11 175.969 20.000 1 -HC0 var_12 C5 FE1 C3 O3 -35.566 20.000 1 -HC0 var_13 C5 FE1 C4 O4 97.558 20.000 1 +HC0 FE1 S1 FE2 109.47 5.0 +HC0 FE1 S2 FE2 109.47 5.0 +HC0 FE1 O1 HO11 109.47 5.0 +HC0 FE1 O1 HO12 109.47 5.0 +HC0 FE1 C3 O3 180.00 5.0 +HC0 FE1 C4 O4 180.00 5.0 +HC0 FE1 C5 FE2 120.00 5.0 +HC0 FE1 C5 O5 120.00 5.0 +HC0 FE2 C5 O5 120.00 5.0 +HC0 FE2 C6 O6 180.00 5.0 +HC0 FE2 C7 O7 180.00 5.0 +HC0 FE2 C8 O8 180.00 5.0 +HC0 HO11 O1 HO12 107.391 3.00 +HC0 S1 FE1 S2 90.0 5.0 +HC0 S1 FE1 C3 180.0 5.0 +HC0 S1 FE1 C4 90.0 5.0 +HC0 S1 FE1 C5 90.0 5.0 +HC0 S2 FE1 C3 90.0 5.0 +HC0 S2 FE1 C4 180.0 5.0 +HC0 S2 FE1 C5 90.0 5.0 +HC0 C3 FE1 C4 90.0 5.0 +HC0 C3 FE1 C5 90.0 5.0 +HC0 C4 FE1 C5 90.0 5.0 +HC0 S1 FE2 S2 82.25 4.7 +HC0 S1 FE2 C5 91.32 3.03 +HC0 S1 FE2 C6 171.97 2.56 +HC0 S1 FE2 C7 90.27 2.87 +HC0 S1 FE2 C8 91.32 3.03 +HC0 S2 FE2 C5 91.32 3.03 +HC0 S2 FE2 C6 90.27 2.87 +HC0 S2 FE2 C7 171.97 2.56 +HC0 S2 FE2 C8 91.32 3.03 +HC0 C5 FE2 C6 88.87 2.09 +HC0 C5 FE2 C7 88.87 2.09 +HC0 C5 FE2 C8 176.33 2.98 +HC0 C6 FE2 C7 97.19 1.31 +HC0 C6 FE2 C8 88.87 2.09 +HC0 C7 FE2 C8 88.87 2.09 loop_ -_chem_comp_plane_atom.comp_id -_chem_comp_plane_atom.plane_id -_chem_comp_plane_atom.atom_id -_chem_comp_plane_atom.dist_esd -HC0 plan-1 C3 0.020 -HC0 plan-1 FE1 0.020 -HC0 plan-1 O3 0.020 -HC0 plan-1 H33 0.020 -HC0 plan-2 C4 0.020 -HC0 plan-2 FE1 0.020 -HC0 plan-2 O4 0.020 -HC0 plan-2 H44 0.020 -HC0 plan-3 C5 0.020 -HC0 plan-3 FE1 0.020 -HC0 plan-3 FE2 0.020 -HC0 plan-3 O5 0.020 -HC0 plan-4 C6 0.020 -HC0 plan-4 FE2 0.020 -HC0 plan-4 O6 0.020 -HC0 plan-4 H66 0.020 -HC0 plan-5 C7 0.020 -HC0 plan-5 FE2 0.020 -HC0 plan-5 O7 0.020 -HC0 plan-5 H77 0.020 -HC0 plan-6 C8 0.020 -HC0 plan-6 FE2 0.020 -HC0 plan-6 O8 0.020 -HC0 plan-6 H88 0.020 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HC0 acedrg 311 'dictionary generator' +HC0 'acedrg_database' 12 'data source' +HC0 rdkit 2019.09.1 'Chemoinformatics tool' +HC0 servalcat 0.4.93 'optimization tool' +HC0 metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HC1.cif b/h/HC1.cif index ef4bc61f2..0a361b828 100644 --- a/h/HC1.cif +++ b/h/HC1.cif @@ -7,42 +7,39 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HC1 HC1 '2 IRON/2 SULFUR/5 CARBONYL/2 WATER I' NON-POLYMER 24 16 . +HC1 HC1 "2 IRON/2 SULFUR/5 CARBONYL/2 WATER INORGANIC CLUSTER" NON-POLYMER 18 14 . data_comp_HC1 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HC1 O7 O O 0.000 15.263 86.239 79.742 -HC1 C7 C C1 0.000 15.257 86.944 78.856 -HC1 H77 H H 0.000 15.930 87.608 79.372 -HC1 FE2 FE FE 0.000 15.234 88.071 77.413 -HC1 S1 S S2 0.000 16.119 86.504 75.949 -HC1 S2 S S2 0.000 15.344 89.429 75.514 -HC1 O2 O O 0.000 12.890 87.321 76.747 -HC1 HO22 H H 0.000 12.554 87.077 75.717 -HC1 HO21 H H 0.000 12.031 87.183 77.437 -HC1 C6 C C1 0.000 14.601 89.533 78.379 -HC1 H66 H H 0.000 14.333 88.911 79.216 -HC1 O6 O O 0.000 14.237 90.462 78.904 -HC1 C5 C C 0.000 17.058 88.737 78.047 -HC1 O5 O O 0.000 17.540 89.028 78.992 -HC1 FE1 FE FE 0.000 17.397 88.464 75.993 -HC1 O1 O O 0.000 14.329 87.413 74.141 -HC1 HO12 H H 0.000 13.088 87.122 74.443 -HC1 HO11 H H 0.000 14.006 87.169 72.895 -HC1 C3 C C1 0.000 18.271 90.102 76.025 -HC1 H33 H H 0.000 19.216 89.614 75.855 -HC1 O3 O O 0.000 18.778 91.101 76.048 -HC1 C4 C C1 0.000 18.766 87.521 76.553 -HC1 H44 H H 0.000 19.464 88.157 76.035 -HC1 O4 O O 0.000 19.605 86.860 76.956 +HC1 FE1 FE1 FE FE 10.00 17.076 88.436 76.068 +HC1 FE2 FE2 FE FE 10.00 14.862 88.217 77.765 +HC1 S1 S1 S S -2 15.721 86.683 76.325 +HC1 S2 S2 S S -2 15.153 89.560 75.955 +HC1 O1 O1 O OH2 0 16.508 87.433 74.431 +HC1 O2 O2 O OH2 0 12.909 87.782 77.387 +HC1 O3 O3 O O 0 18.729 90.926 75.974 +HC1 O4 O4 O O 0 19.552 86.791 76.417 +HC1 O5 O5 O O 0 17.374 88.533 78.761 +HC1 O6 O6 O O 0 14.021 90.474 79.570 +HC1 O7 O7 O O 0 14.804 86.299 80.091 +HC1 C3 C3 C C -2 18.054 89.910 76.012 +HC1 C4 C4 C C -2 18.541 87.459 76.277 +HC1 C5 C5 C C -2 16.628 88.605 77.795 +HC1 C6 C6 C C -2 14.362 89.559 78.838 +HC1 C7 C7 C C -2 14.829 87.076 79.151 +HC1 HO11 HO11 H H 0 16.101 87.968 73.890 +HC1 HO12 HO12 H H 0 17.204 87.132 74.019 +HC1 HO21 HO21 H H 0 12.476 87.707 78.130 +HC1 HO22 HO22 H H 0 12.856 87.024 76.978 loop_ _chem_comp_tree.comp_id @@ -50,69 +47,88 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HC1 O7 n/a C7 START -HC1 C7 O7 FE2 . -HC1 H77 C7 . . -HC1 FE2 C7 C5 . -HC1 S1 FE2 . . -HC1 S2 FE2 . . -HC1 O2 FE2 HO21 . -HC1 HO22 O2 . . -HC1 HO21 O2 . . -HC1 C6 FE2 O6 . -HC1 H66 C6 . . -HC1 O6 C6 . . -HC1 C5 FE2 FE1 . -HC1 O5 C5 . . -HC1 FE1 C5 C4 . -HC1 O1 FE1 HO11 . -HC1 HO12 O1 . . -HC1 HO11 O1 . . -HC1 C3 FE1 O3 . -HC1 H33 C3 . . -HC1 O3 C3 . . -HC1 C4 FE1 O4 . -HC1 H44 C4 . . -HC1 O4 C4 . END -HC1 FE1 FE2 . ADD -HC1 FE1 S1 . ADD -HC1 FE1 S2 . ADD +HC1 O7 n/a C7 START +HC1 C7 O7 FE2 . +HC1 H77 C7 . . +HC1 FE2 C7 C5 . +HC1 S1 FE2 . . +HC1 S2 FE2 . . +HC1 O2 FE2 HO21 . +HC1 HO22 O2 . . +HC1 HO21 O2 . . +HC1 C6 FE2 O6 . +HC1 H66 C6 . . +HC1 O6 C6 . . +HC1 C5 FE2 FE1 . +HC1 O5 C5 . . +HC1 FE1 C5 C4 . +HC1 O1 FE1 HO11 . +HC1 HO12 O1 . . +HC1 HO11 O1 . . +HC1 C3 FE1 O3 . +HC1 H33 C3 . . +HC1 O3 C3 . . +HC1 C4 FE1 O4 . +HC1 H44 C4 . . +HC1 O4 C4 . END +HC1 FE1 FE2 . ADD +HC1 FE1 S1 . ADD +HC1 FE1 S2 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HC1 S1 S +HC1 S2 S +HC1 O1 O(H)2 +HC1 O2 O(H)2 +HC1 O3 O(C) +HC1 O4 O(C) +HC1 O5 O(C) +HC1 O6 O(C) +HC1 O7 O(C) +HC1 C3 C(O) +HC1 C4 C(O) +HC1 C5 C(O) +HC1 C6 C(O) +HC1 C7 C(O) +HC1 HO11 H(OH) +HC1 HO12 H(OH) +HC1 HO21 H(OH) +HC1 HO22 H(OH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HC1 FE1 FE2 single 2.470 0.020 2.470 0.020 -HC1 FE1 S1 single 2.235 0.020 2.235 0.020 -HC1 FE1 S2 single 2.235 0.020 2.235 0.020 -HC1 O1 FE1 single 2.040 0.020 2.040 0.020 -HC1 C3 FE1 single 1.900 0.020 1.900 0.020 -HC1 C4 FE1 single 1.900 0.020 1.900 0.020 -HC1 FE1 C5 single 1.900 0.020 1.900 0.020 -HC1 S1 FE2 single 2.235 0.020 2.235 0.020 -HC1 S2 FE2 single 2.235 0.020 2.235 0.020 -HC1 O2 FE2 single 2.040 0.020 2.040 0.020 -HC1 C5 FE2 single 1.900 0.020 1.900 0.020 -HC1 C6 FE2 single 1.900 0.020 1.900 0.020 -HC1 FE2 C7 single 1.900 0.020 1.900 0.020 -HC1 HO11 O1 single 0.970 0.012 0.839 0.014 -HC1 HO12 O1 single 0.970 0.012 0.839 0.014 -HC1 HO21 O2 single 0.970 0.012 0.839 0.014 -HC1 HO22 O2 single 0.970 0.012 0.839 0.014 -HC1 O3 C3 double 1.220 0.020 1.220 0.020 -HC1 O4 C4 double 1.220 0.020 1.220 0.020 -HC1 O5 C5 double 1.220 0.020 1.220 0.020 -HC1 O6 C6 double 1.220 0.020 1.220 0.020 -HC1 C7 O7 double 1.220 0.020 1.220 0.020 -HC1 H33 C3 single 1.082 0.013 0.975 0.010 -HC1 H44 C4 single 1.082 0.013 0.975 0.010 -HC1 H66 C6 single 1.082 0.013 0.975 0.010 -HC1 H77 C7 single 1.082 0.013 0.975 0.010 +HC1 FE1 S1 SINGLE n 2.23 0.02 2.23 0.02 +HC1 FE1 S2 SINGLE n 2.23 0.02 2.23 0.02 +HC1 FE1 O1 SINGLE n 2.000 0.04 2.000 0.04 +HC1 FE1 C3 SINGLE n 1.77 0.03 1.77 0.03 +HC1 FE1 C4 SINGLE n 1.77 0.03 1.77 0.03 +HC1 FE1 C5 SINGLE n 1.77 0.03 1.77 0.03 +HC1 FE2 S1 SINGLE n 2.29 0.04 2.29 0.04 +HC1 FE2 S2 SINGLE n 2.29 0.04 2.29 0.04 +HC1 FE2 O2 SINGLE n 2.03 0.09 2.03 0.09 +HC1 FE2 C5 SINGLE n 1.79 0.04 1.79 0.04 +HC1 FE2 C6 SINGLE n 1.79 0.04 1.79 0.04 +HC1 FE2 C7 SINGLE n 1.79 0.04 1.79 0.04 +HC1 O3 C3 DOUBLE n 1.220 0.0200 1.220 0.0200 +HC1 O4 C4 DOUBLE n 1.220 0.0200 1.220 0.0200 +HC1 O5 C5 DOUBLE n 1.220 0.0200 1.220 0.0200 +HC1 O6 C6 DOUBLE n 1.220 0.0200 1.220 0.0200 +HC1 O7 C7 DOUBLE n 1.220 0.0200 1.220 0.0200 +HC1 O1 HO11 SINGLE n 0.972 0.0180 0.863 0.0200 +HC1 O1 HO12 SINGLE n 0.972 0.0180 0.863 0.0200 +HC1 O2 HO21 SINGLE n 0.972 0.0180 0.863 0.0200 +HC1 O2 HO22 SINGLE n 0.972 0.0180 0.863 0.0200 loop_ _chem_comp_angle.comp_id @@ -121,118 +137,54 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HC1 O7 C7 H77 123.000 3.000 -HC1 O7 C7 FE2 120.000 3.000 -HC1 H77 C7 FE2 120.000 3.000 -HC1 C7 FE2 S1 90.000 3.000 -HC1 C7 FE2 S2 180.000 3.000 -HC1 C7 FE2 O2 90.000 3.000 -HC1 C7 FE2 C6 90.000 3.000 -HC1 C7 FE2 C5 90.000 3.000 -HC1 C7 FE2 FE1 90.000 3.000 -HC1 S1 FE2 S2 90.000 3.000 -HC1 S1 FE2 O2 90.000 3.000 -HC1 S2 FE2 O2 90.000 3.000 -HC1 S1 FE2 C6 180.000 3.000 -HC1 S2 FE2 C6 90.000 3.000 -HC1 O2 FE2 C6 90.000 3.000 -HC1 S1 FE2 C5 90.000 3.000 -HC1 S2 FE2 C5 90.000 3.000 -HC1 O2 FE2 C5 180.000 3.000 -HC1 C6 FE2 C5 90.000 3.000 -HC1 S1 FE2 FE1 56.456 3.000 -HC1 S2 FE2 FE1 56.456 3.000 -HC1 O2 FE2 FE1 90.000 3.000 -HC1 C6 FE2 FE1 90.000 3.000 -HC1 C5 FE2 FE1 49.458 3.000 -HC1 FE2 S1 FE1 67.087 3.000 -HC1 FE2 S2 FE1 67.087 3.000 -HC1 FE2 O2 HO22 120.000 3.000 -HC1 FE2 O2 HO21 120.000 3.000 -HC1 HO22 O2 HO21 120.000 3.000 -HC1 FE2 C6 H66 120.000 3.000 -HC1 FE2 C6 O6 120.000 3.000 -HC1 H66 C6 O6 123.000 3.000 -HC1 FE2 C5 O5 120.000 3.000 -HC1 FE2 C5 FE1 81.083 3.000 -HC1 O5 C5 FE1 120.000 3.000 -HC1 C5 FE1 O1 90.000 3.000 -HC1 C5 FE1 C3 90.000 3.000 -HC1 C5 FE1 C4 90.000 3.000 -HC1 C5 FE1 FE2 49.458 3.000 -HC1 C5 FE1 S1 90.000 3.000 -HC1 C5 FE1 S2 90.000 3.000 -HC1 O1 FE1 C3 90.000 3.000 -HC1 O1 FE1 C4 90.000 3.000 -HC1 C3 FE1 C4 90.000 3.000 -HC1 FE2 FE1 S1 56.456 3.000 -HC1 FE2 FE1 S2 56.456 3.000 -HC1 S1 FE1 S2 90.000 3.000 -HC1 O1 FE1 FE2 90.000 3.000 -HC1 C3 FE1 FE2 90.000 3.000 -HC1 C4 FE1 FE2 90.000 3.000 -HC1 O1 FE1 S1 90.000 3.000 -HC1 C3 FE1 S1 180.000 3.000 -HC1 C4 FE1 S1 90.000 3.000 -HC1 O1 FE1 S2 90.000 3.000 -HC1 C3 FE1 S2 90.000 3.000 -HC1 C4 FE1 S2 180.000 3.000 -HC1 FE1 O1 HO12 120.000 3.000 -HC1 FE1 O1 HO11 120.000 3.000 -HC1 HO12 O1 HO11 120.000 3.000 -HC1 FE1 C3 H33 120.000 3.000 -HC1 FE1 C3 O3 120.000 3.000 -HC1 H33 C3 O3 123.000 3.000 -HC1 FE1 C4 H44 120.000 3.000 -HC1 FE1 C4 O4 120.000 3.000 -HC1 H44 C4 O4 123.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -HC1 var_1 O7 C7 FE2 C5 -124.527 20.000 1 -HC1 var_2 C7 FE2 S1 FE1 -124.299 20.000 1 -HC1 var_3 C7 FE2 S2 FE1 -84.888 20.000 1 -HC1 var_4 C7 FE2 O2 HO21 44.504 20.000 1 -HC1 var_5 C7 FE2 C6 O6 166.254 20.000 1 -HC1 var_6 C7 FE2 C5 FE1 133.872 20.000 1 -HC1 var_7 FE2 C5 FE1 C4 -127.875 20.000 1 -HC1 var_8 C5 FE1 FE2 C7 -56.781 20.000 1 -HC1 var_9 C5 FE1 S1 FE2 35.889 20.000 1 -HC1 var_10 C5 FE1 S2 FE2 -38.757 20.000 1 -HC1 var_11 C5 FE1 O1 HO11 177.114 20.000 1 -HC1 var_12 C5 FE1 C3 O3 -69.117 20.000 1 -HC1 var_13 C5 FE1 C4 O4 59.581 20.000 1 +HC1 FE1 S1 FE2 109.47 5.0 +HC1 FE1 S2 FE2 109.47 5.0 +HC1 FE1 O1 HO11 109.47 5.0 +HC1 FE1 O1 HO12 109.47 5.0 +HC1 FE1 C3 O3 180.00 5.0 +HC1 FE1 C4 O4 180.00 5.0 +HC1 FE1 C5 FE2 120.00 5.0 +HC1 FE1 C5 O5 120.00 5.0 +HC1 FE2 O2 HO21 109.47 5.0 +HC1 FE2 O2 HO22 109.47 5.0 +HC1 FE2 C5 O5 120.00 5.0 +HC1 FE2 C6 O6 180.00 5.0 +HC1 FE2 C7 O7 180.00 5.0 +HC1 HO11 O1 HO12 107.391 3.00 +HC1 HO21 O2 HO22 107.391 3.00 +HC1 S1 FE1 S2 90.0 5.0 +HC1 S1 FE1 C3 180.0 5.0 +HC1 S1 FE1 C4 90.0 5.0 +HC1 S1 FE1 C5 90.0 5.0 +HC1 S2 FE1 C3 90.0 5.0 +HC1 S2 FE1 C4 180.0 5.0 +HC1 S2 FE1 C5 90.0 5.0 +HC1 C3 FE1 C4 90.0 5.0 +HC1 C3 FE1 C5 90.0 5.0 +HC1 C4 FE1 C5 90.0 5.0 +HC1 S1 FE2 S2 90.0 5.0 +HC1 S1 FE2 O2 90.0 5.0 +HC1 S1 FE2 C5 90.0 5.0 +HC1 S1 FE2 C6 180.0 5.0 +HC1 S1 FE2 C7 90.0 5.0 +HC1 S2 FE2 O2 90.0 5.0 +HC1 S2 FE2 C5 90.0 5.0 +HC1 S2 FE2 C6 90.0 5.0 +HC1 S2 FE2 C7 180.0 5.0 +HC1 O2 FE2 C5 180.0 5.0 +HC1 O2 FE2 C6 90.0 5.0 +HC1 O2 FE2 C7 90.0 5.0 +HC1 C5 FE2 C6 90.0 5.0 +HC1 C5 FE2 C7 90.0 5.0 +HC1 C6 FE2 C7 90.0 5.0 loop_ -_chem_comp_plane_atom.comp_id -_chem_comp_plane_atom.plane_id -_chem_comp_plane_atom.atom_id -_chem_comp_plane_atom.dist_esd -HC1 plan-1 C3 0.020 -HC1 plan-1 FE1 0.020 -HC1 plan-1 O3 0.020 -HC1 plan-1 H33 0.020 -HC1 plan-2 C4 0.020 -HC1 plan-2 FE1 0.020 -HC1 plan-2 O4 0.020 -HC1 plan-2 H44 0.020 -HC1 plan-3 C5 0.020 -HC1 plan-3 FE1 0.020 -HC1 plan-3 FE2 0.020 -HC1 plan-3 O5 0.020 -HC1 plan-4 C6 0.020 -HC1 plan-4 FE2 0.020 -HC1 plan-4 O6 0.020 -HC1 plan-4 H66 0.020 -HC1 plan-5 C7 0.020 -HC1 plan-5 FE2 0.020 -HC1 plan-5 O7 0.020 -HC1 plan-5 H77 0.020 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HC1 acedrg 311 'dictionary generator' +HC1 'acedrg_database' 12 'data source' +HC1 rdkit 2019.09.1 'Chemoinformatics tool' +HC1 servalcat 0.4.93 'optimization tool' +HC1 metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HCB.cif b/h/HCB.cif index 588ba53ce..0dc2f2843 100644 --- a/h/HCB.cif +++ b/h/HCB.cif @@ -7,192 +7,193 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HCB HCB '5-HYDROXYBENZIMIDAZOLYLCOBAMIDE ' NON-POLYMER 174 90 . +HCB HCB 5-HYDROXYBENZIMIDAZOLYLCOBAMIDE NON-POLYMER 173 89 . data_comp_HCB loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HCB O5 O OP -0.500 7.140 -2.898 -2.792 -HCB P P P 0.000 6.248 -2.025 -1.991 -HCB O4 O OP -0.500 5.314 -2.863 -1.200 -HCB O2 O O2 0.000 7.134 -1.122 -0.995 -HCB C3R C CH1 0.000 7.914 -2.023 -0.206 -HCB H3R H H 0.000 7.626 -3.063 -0.412 -HCB C4R C CH1 0.000 7.753 -1.704 1.297 -HCB H4R H H 0.000 7.450 -0.657 1.435 -HCB C5R C CH2 0.000 6.730 -2.643 1.941 -HCB H5R1 H H 0.000 7.062 -3.677 1.826 -HCB H5R2 H H 0.000 5.762 -2.517 1.452 -HCB O8R O OH1 0.000 6.608 -2.332 3.330 -HCB H8R H H 0.000 6.022 -2.974 3.753 -HCB O6R O O2 0.000 9.066 -1.926 1.862 -HCB C1R C CH1 0.000 9.995 -1.393 0.893 -HCB H1R H H 0.000 10.993 -1.829 1.040 -HCB N1B N NR5 0.000 10.056 0.067 0.993 -HCB C2B C CR15 0.000 9.154 0.872 1.616 -HCB H2B H H 0.000 8.262 0.527 2.125 -HCB N3B N NRD5 0.000 9.518 2.117 1.512 -HCB C9B C CR56 0.000 10.680 2.197 0.814 -HCB C4B C CR16 0.000 11.495 3.261 0.420 -HCB H4B H H 0.000 11.225 4.277 0.680 -HCB C5B C CR6 0.000 12.645 3.013 -0.301 -HCB O5M O OH1 0.000 13.439 4.048 -0.685 -HCB H5M H H 0.000 14.098 4.219 0.001 -HCB C6B C CR16 0.000 12.998 1.709 -0.637 -HCB H6B H H 0.000 13.903 1.525 -1.202 -HCB C7B C CR16 0.000 12.203 0.650 -0.255 -HCB H7B H H 0.000 12.481 -0.362 -0.524 -HCB C8B C CR56 0.000 11.046 0.883 0.475 -HCB C2R C CH1 0.000 9.421 -1.815 -0.478 -HCB H2R H H 0.000 9.884 -2.752 -0.817 -HCB O7R O OH1 0.000 9.617 -0.782 -1.445 -HCB H7R H H 0.000 10.564 -0.665 -1.603 -HCB O3 O O2 0.000 5.407 -1.069 -2.977 -HCB C2P C CH1 0.000 4.706 -1.923 -3.883 -HCB H2P H H 0.000 4.837 -2.970 -3.575 -HCB C3P C CH3 0.000 5.262 -1.733 -5.296 -HCB H3P3 H H 0.000 4.743 -2.366 -5.969 -HCB H3P2 H H 0.000 5.136 -0.724 -5.594 -HCB H3P1 H H 0.000 6.293 -1.978 -5.307 -HCB C1P C CH2 0.000 3.218 -1.570 -3.869 -HCB H1P1 H H 0.000 2.698 -2.159 -4.628 -HCB H1P2 H H 0.000 3.095 -0.507 -4.087 -HCB N59 N NH1 0.000 2.658 -1.868 -2.548 -HCB H59 H H 0.000 3.264 -2.175 -1.800 -HCB C57 C C 0.000 1.335 -1.732 -2.331 -HCB O58 O O 0.000 0.621 -1.275 -3.200 -HCB C56 C CH2 0.000 0.741 -2.146 -1.010 -HCB H561 H H 0.000 0.785 -1.306 -0.313 -HCB H562 H H 0.000 1.309 -2.985 -0.603 -HCB C55 C CH2 0.000 -0.716 -2.566 -1.214 -HCB H551 H H 0.000 -0.752 -3.460 -1.840 -HCB H552 H H 0.000 -1.262 -1.757 -1.704 -HCB C17 C CT 0.000 -1.355 -2.866 0.143 -HCB C54 C CH3 0.000 -0.538 -3.917 0.898 -HCB H543 H H 0.000 -1.027 -4.161 1.806 -HCB H542 H H 0.000 -0.446 -4.789 0.303 -HCB H541 H H 0.000 0.426 -3.532 1.110 -HCB C18 C CH1 0.000 -2.840 -3.353 -0.043 -HCB H18 H H 0.000 -3.097 -3.430 -1.109 -HCB C60 C CH2 0.000 -3.074 -4.685 0.672 -HCB H601 H H 0.000 -4.135 -4.940 0.628 -HCB H602 H H 0.000 -2.765 -4.596 1.716 -HCB C61 C C 0.000 -2.268 -5.765 -0.002 -HCB N62 N NH2 0.000 -2.263 -7.015 0.501 -HCB H622 H H 0.000 -1.723 -7.744 0.051 -HCB H621 H H 0.000 -2.799 -7.233 1.332 -HCB O63 O O 0.000 -1.625 -5.510 -0.998 -HCB C19 C CH1 0.000 -3.622 -2.233 0.623 -HCB H19 H H 0.000 -3.605 -2.509 1.687 -HCB C1 C CT 0.000 -4.982 -1.808 0.412 -HCB C20 C CH3 0.000 -4.992 -1.781 -1.118 -HCB H203 H H 0.000 -5.176 -2.756 -1.489 -HCB H202 H H 0.000 -5.754 -1.127 -1.456 -HCB H201 H H 0.000 -4.053 -1.441 -1.473 -HCB N24 N NT 0.000 -2.673 -1.092 0.550 -HCB CO CO CO 0.000 -3.574 0.392 0.613 -HCB C16 C C 0.000 -1.473 -1.631 0.944 -HCB C15 C C 0.000 -1.038 -0.958 2.050 -HCB C53 C CH3 0.000 0.211 -1.448 2.736 -HCB H533 H H 0.000 0.121 -1.305 3.782 -HCB H532 H H 0.000 0.346 -2.479 2.533 -HCB H531 H H 0.000 1.048 -0.906 2.378 -HCB C14 C C 0.000 -1.697 0.177 2.589 -HCB N23 N NT 1.000 -2.685 0.928 2.104 -HCB C13 C CH1 0.000 -1.323 0.838 3.912 -HCB H13 H H 0.000 -1.564 0.176 4.756 -HCB C48 C CH2 0.000 0.160 1.213 3.929 -HCB H481 H H 0.000 0.760 0.314 4.084 -HCB H482 H H 0.000 0.347 1.919 4.741 -HCB C49 C CH2 0.000 0.539 1.857 2.594 -HCB H491 H H 0.000 -0.071 2.749 2.435 -HCB H492 H H 0.000 0.360 1.146 1.784 -HCB C50 C C 0.000 1.996 2.240 2.616 -HCB N52 N NH2 0.000 2.581 2.732 1.506 -HCB H522 H H 0.000 3.560 2.991 1.516 -HCB H521 H H 0.000 2.045 2.846 0.654 -HCB O51 O O 0.000 2.643 2.104 3.633 -HCB C12 C CT 0.000 -2.212 2.115 3.947 -HCB C46 C CH3 0.000 -1.383 3.351 4.303 -HCB H463 H H 0.000 -1.120 3.318 5.329 -HCB H462 H H 0.000 -0.503 3.369 3.714 -HCB H461 H H 0.000 -1.951 4.225 4.114 -HCB C47 C CH3 0.000 -3.381 1.944 4.919 -HCB H473 H H 0.000 -3.011 1.874 5.909 -HCB H472 H H 0.000 -4.030 2.778 4.843 -HCB H471 H H 0.000 -3.914 1.060 4.680 -HCB C11 C C 0.000 -2.700 2.183 2.522 -HCB C10 C C1 0.000 -3.020 3.257 1.707 -HCB H10 H H 0.000 -2.781 4.252 2.042 -HCB C9 C C 0.000 -3.640 3.096 0.470 -HCB N22 N NT 1.000 -4.101 1.949 0.000 -HCB C8 C CH1 0.000 -3.983 4.128 -0.584 -HCB H8 H H 0.000 -4.291 5.074 -0.118 -HCB C41 C CH2 0.000 -2.808 4.349 -1.539 -HCB H411 H H 0.000 -3.146 4.923 -2.404 -HCB H412 H H 0.000 -2.424 3.383 -1.872 -HCB C42 C CH2 0.000 -1.701 5.118 -0.816 -HCB H421 H H 0.000 -1.365 4.543 0.049 -HCB H422 H H 0.000 -2.087 6.083 -0.482 -HCB C43 C C 0.000 -0.544 5.336 -1.757 -HCB N45 N NH2 0.000 0.553 5.995 -1.335 -HCB H452 H H 0.000 1.333 6.144 -1.964 -HCB H451 H H 0.000 0.605 6.346 -0.386 -HCB O44 O O 0.000 -0.600 4.917 -2.894 -HCB C7 C CT 0.000 -5.179 3.459 -1.322 -HCB C36 C CH3 0.000 -4.869 3.281 -2.809 -HCB H363 H H 0.000 -4.778 4.231 -3.268 -HCB H362 H H 0.000 -3.960 2.748 -2.920 -HCB H361 H H 0.000 -5.653 2.740 -3.272 -HCB C37 C CH2 0.000 -6.463 4.268 -1.129 -HCB H371 H H 0.000 -6.733 4.275 -0.071 -HCB H372 H H 0.000 -7.270 3.812 -1.706 -HCB C38 C C 0.000 -6.242 5.682 -1.602 -HCB N40 N NH2 0.000 -7.215 6.602 -1.452 -HCB H402 H H 0.000 -7.071 7.554 -1.768 -HCB H401 H H 0.000 -8.096 6.348 -1.022 -HCB O39 O O 0.000 -5.189 5.991 -2.117 -HCB C6 C C 0.000 -5.279 2.117 -0.629 -HCB C5 C C 0.000 -6.386 1.297 -0.548 -HCB C35 C CH3 0.000 -7.699 1.809 -1.081 -HCB H353 H H 0.000 -8.471 1.126 -0.836 -HCB H352 H H 0.000 -7.913 2.752 -0.649 -HCB H351 H H 0.000 -7.639 1.910 -2.134 -HCB C4 C C 0.000 -6.346 0.001 0.010 -HCB N21 N NT 1.000 -5.181 -0.397 0.436 -HCB C3 C CH1 0.000 -7.251 -1.191 0.098 -HCB H3 H H 0.000 -8.065 -1.002 0.812 -HCB C30 C CH2 0.000 -7.820 -1.512 -1.285 -HCB H301 H H 0.000 -8.194 -2.538 -1.295 -HCB H302 H H 0.000 -7.033 -1.405 -2.035 -HCB C31 C CH2 0.000 -8.964 -0.548 -1.603 -HCB H311 H H 0.000 -8.559 0.358 -2.058 -HCB H312 H H 0.000 -9.487 -0.288 -0.680 -HCB C32 C C 0.000 -9.925 -1.206 -2.559 -HCB N33 N NH2 0.000 -11.018 -0.539 -2.981 -HCB H332 H H 0.000 -11.667 -0.977 -3.624 -HCB H331 H H 0.000 -11.197 0.404 -2.658 -HCB O34 O O 0.000 -9.716 -2.336 -2.947 -HCB C2 C CT 0.000 -6.350 -2.368 0.598 -HCB C25 C CH3 0.000 -6.552 -3.618 -0.260 -HCB H253 H H 0.000 -7.403 -4.148 0.081 -HCB H252 H H 0.000 -6.696 -3.335 -1.271 -HCB H251 H H 0.000 -5.697 -4.240 -0.187 -HCB C26 C CH2 0.000 -6.624 -2.668 2.073 -HCB H261 H H 0.000 -6.445 -1.769 2.666 -HCB H262 H H 0.000 -5.958 -3.464 2.412 -HCB C27 C C 0.000 -8.057 -3.105 2.239 -HCB O28 O O 0.000 -8.815 -3.071 1.292 -HCB N29 N NH2 0.000 -8.497 -3.532 3.439 -HCB H292 H H 0.000 -9.459 -3.827 3.555 -HCB H291 H H 0.000 -7.868 -3.561 4.233 +HCB CO CO CO CO 1.00 -3.849 43.714 43.703 +HCB N21 N21 N NRD5 1 -5.136 44.848 42.742 +HCB N22 N22 N NRD5 1 -4.829 44.226 45.340 +HCB N23 N23 N NRD5 1 -2.578 42.419 44.457 +HCB N24 N24 N NRD5 -1 -3.305 43.011 41.938 +HCB C1 C1 C CT 0 -4.770 44.976 41.304 +HCB C20 C20 C CH3 0 -3.581 45.948 41.407 +HCB C2 C2 C CT 0 -6.206 45.502 40.713 +HCB C25 C25 C CH3 0 -6.088 46.361 39.433 +HCB C26 C26 C CH2 0 -7.257 44.355 40.417 +HCB C27 C27 C C 0 -8.677 44.714 39.990 +HCB O28 O28 O O 0 -9.563 44.819 40.846 +HCB N29 N29 N NH2 0 -8.963 44.838 38.694 +HCB C3 C3 C CH1 0 -6.754 46.300 41.961 +HCB C30 C30 C CH2 0 -6.517 47.835 42.158 +HCB C31 C31 C CH2 0 -7.729 48.759 41.942 +HCB C32 C32 C C 0 -7.423 50.082 41.263 +HCB O34 O34 O O 0 -7.777 50.262 40.092 +HCB N33 N33 N NH2 0 -6.787 51.020 41.955 +HCB C4 C4 C CR5 0 -6.223 45.491 43.151 +HCB C5 C5 C C 0 -6.769 45.440 44.474 +HCB C35 C35 C CH3 0 -8.167 46.023 44.702 +HCB C6 C6 C CR5 0 -6.037 44.887 45.578 +HCB C7 C7 C CT 0 -6.345 44.800 47.103 +HCB C36 C36 C CH3 0 -7.066 46.022 47.726 +HCB C37 C37 C CH2 0 -7.140 43.485 47.461 +HCB C38 C38 C C 0 -8.489 43.234 46.808 +HCB O39 O39 O O 0 -8.522 42.681 45.703 +HCB N40 N40 N NH2 0 -9.603 43.616 47.429 +HCB C8 C8 C CH1 0 -4.891 44.643 47.675 +HCB C41 C41 C CH2 0 -4.009 45.898 47.949 +HCB C42 C42 C CH2 0 -2.764 45.695 48.825 +HCB C43 C43 C C 0 -1.924 46.949 48.980 +HCB O44 O44 O O 0 -1.158 47.285 48.069 +HCB N45 N45 N NH2 0 -2.032 47.658 50.098 +HCB C9 C9 C CR5 0 -4.290 43.855 46.524 +HCB C10 C10 C C1 0 -3.301 42.915 46.721 +HCB C11 C11 C CR5 0 -2.522 42.211 45.812 +HCB C12 C12 C CT 0 -1.597 41.052 46.190 +HCB C46 C46 C CH3 0 -2.414 39.742 46.268 +HCB C47 C47 C CH3 0 -0.871 41.245 47.545 +HCB C13 C13 C CH1 0 -0.676 41.103 44.938 +HCB C48 C48 C CH2 0 0.639 41.936 44.864 +HCB C49 C49 C CH2 0 1.933 41.108 44.802 +HCB C50 C50 C C 0 3.199 41.879 45.128 +HCB O51 O51 O O 0 3.626 42.718 44.326 +HCB N52 N52 N NH2 0 3.829 41.624 46.270 +HCB C14 C14 C CR5 0 -1.628 41.624 43.848 +HCB C15 C15 C C 0 -1.569 41.415 42.435 +HCB C53 C53 C CH3 0 -0.546 40.403 41.904 +HCB C16 C16 C CR5 0 -2.432 42.112 41.500 +HCB C17 C17 C CT 0 -2.589 42.000 39.955 +HCB C54 C54 C CH3 0 -3.342 40.665 39.666 +HCB C55 C55 C CH2 0 -1.277 42.020 39.103 +HCB C56 C56 C CH2 0 -0.202 43.080 39.414 +HCB C57 C57 C C 0 1.190 42.644 39.009 +HCB O58 O58 O O 0 1.986 42.257 39.878 +HCB N59 N59 N NH1 0 1.513 42.708 37.705 +HCB C18 C18 C CH1 0 -3.454 43.283 39.624 +HCB C60 C60 C CH2 0 -4.232 43.313 38.275 +HCB C61 C61 C C 0 -3.578 43.977 37.066 +HCB O63 O63 O O 0 -2.498 44.574 37.154 +HCB N62 N62 N NH2 0 -4.229 43.888 35.907 +HCB C19 C19 C CH1 0 -4.254 43.562 40.929 +HCB C1P C1P C CH2 0 2.760 42.238 37.114 +HCB C2P C2P C CH1 0 3.877 43.272 37.138 +HCB C3P C3P C CH3 0 5.215 42.756 36.655 +HCB O3 O3 O O2 0 3.464 44.369 36.276 +HCB O4 O4 O OP -1 2.597 45.733 38.288 +HCB O5 O5 O O 0 1.791 46.163 35.905 +HCB P P P P 0 2.890 45.747 36.824 +HCB O2 O2 O O2 0 4.178 46.691 36.609 +HCB C3R C3R C CH1 0 4.683 47.013 35.312 +HCB C2R C2R C CH1 0 4.372 48.462 34.877 +HCB O7R O7R O OH1 0 3.410 49.079 35.714 +HCB C1R C1R C CH1 0 5.728 49.168 34.887 +HCB O6R O6R O O2 0 6.715 48.140 34.799 +HCB C4R C4R C CH1 0 6.215 46.902 35.343 +HCB C5R C5R C CH2 0 6.833 45.758 34.567 +HCB O8R O8R O OH1 0 6.675 45.893 33.163 +HCB N1B N1B N NR5 0 6.071 50.025 36.026 +HCB C8B C8B C CR56 0 6.683 51.267 35.941 +HCB C2B C2B C CR15 0 5.909 49.780 37.353 +HCB N3B N3B N NRD5 0 6.335 50.752 38.123 +HCB C9B C9B C CR56 0 6.840 51.716 37.260 +HCB C4B C4B C CR16 0 7.428 52.955 37.525 +HCB C5B C5B C CR6 0 7.850 53.715 36.456 +HCB O5M O5M O OH1 0 8.426 54.927 36.742 +HCB C6B C6B C CR16 0 7.689 53.263 35.138 +HCB C7B C7B C CR16 0 7.109 52.046 34.866 +HCB H201 H201 H H 0 -3.245 46.160 40.515 +HCB H202 H202 H H 0 -2.861 45.555 41.937 +HCB H203 H203 H H 0 -3.853 46.773 41.837 +HCB H251 H251 H H 0 -6.925 46.833 39.273 +HCB H252 H252 H H 0 -5.897 45.796 38.666 +HCB H253 H253 H H 0 -5.373 47.014 39.526 +HCB H261 H261 H H 0 -7.329 43.785 41.224 +HCB H262 H262 H H 0 -6.890 43.777 39.704 +HCB H291 H291 H H 0 -9.786 45.054 38.440 +HCB H292 H292 H H 0 -8.338 44.699 38.076 +HCB H3 H3 H H 0 -7.721 46.162 41.972 +HCB H301 H301 H H 0 -5.794 48.129 41.563 +HCB H302 H302 H H 0 -6.198 47.979 43.079 +HCB H311 H311 H H 0 -8.126 48.945 42.805 +HCB H312 H312 H H 0 -8.394 48.295 41.411 +HCB H331 H331 H H 0 -6.607 51.798 41.567 +HCB H332 H332 H H 0 -6.535 50.889 42.797 +HCB H351 H351 H H 0 -8.689 45.987 43.887 +HCB H352 H352 H H 0 -8.089 46.946 44.990 +HCB H353 H353 H H 0 -8.634 45.513 45.378 +HCB H361 H361 H H 0 -8.026 45.964 47.574 +HCB H362 H362 H H 0 -6.732 46.845 47.320 +HCB H363 H363 H H 0 -6.906 46.049 48.691 +HCB H371 H371 H H 0 -7.272 43.464 48.423 +HCB H372 H372 H H 0 -6.583 42.720 47.245 +HCB H401 H401 H H 0 -10.393 43.470 47.052 +HCB H402 H402 H H 0 -9.565 44.022 48.220 +HCB H8 H8 H H 0 -4.904 44.081 48.495 +HCB H411 H411 H H 0 -4.556 46.585 48.385 +HCB H412 H412 H H 0 -3.718 46.269 47.083 +HCB H421 H421 H H 0 -2.212 45.003 48.433 +HCB H422 H422 H H 0 -3.043 45.390 49.700 +HCB H451 H451 H H 0 -1.540 48.391 50.194 +HCB H452 H452 H H 0 -2.586 47.425 50.754 +HCB H10 H10 H H 0 -3.161 42.706 47.629 +HCB H461 H461 H H 0 -1.812 38.981 46.390 +HCB H462 H462 H H 0 -2.924 39.620 45.444 +HCB H463 H463 H H 0 -3.037 39.785 47.022 +HCB H471 H471 H H 0 -1.500 41.112 48.284 +HCB H472 H472 H H 0 -0.514 42.151 47.600 +HCB H473 H473 H H 0 -0.138 40.603 47.624 +HCB H13 H13 H H 0 -0.443 40.166 44.708 +HCB H481 H481 H H 0 0.692 42.538 45.637 +HCB H482 H482 H H 0 0.609 42.506 44.060 +HCB H491 H491 H H 0 2.019 40.746 43.908 +HCB H492 H492 H H 0 1.857 40.360 45.413 +HCB H521 H521 H H 0 4.572 42.071 46.462 +HCB H522 H522 H H 0 3.532 41.020 46.852 +HCB H531 H531 H H 0 -0.254 39.804 42.606 +HCB H532 H532 H H 0 0.223 40.879 41.554 +HCB H533 H533 H H 0 -0.940 39.871 41.199 +HCB H541 H541 H H 0 -2.869 39.925 40.076 +HCB H542 H542 H H 0 -3.392 40.505 38.704 +HCB H543 H543 H H 0 -4.246 40.703 40.033 +HCB H551 H551 H H 0 -1.523 42.128 38.162 +HCB H552 H552 H H 0 -0.851 41.142 39.171 +HCB H561 H561 H H 0 -0.204 43.275 40.361 +HCB H562 H562 H H 0 -0.423 43.899 38.948 +HCB H59 H59 H H 0 0.922 43.068 37.166 +HCB H18 H18 H H 0 -2.826 44.050 39.588 +HCB H601 H601 H H 0 -5.076 43.756 38.420 +HCB H602 H602 H H 0 -4.454 42.405 38.016 +HCB H621 H621 H H 0 -3.887 44.261 35.178 +HCB H622 H622 H H 0 -5.006 43.457 35.854 +HCB H19 H19 H H 0 -5.037 42.967 40.905 +HCB H1P1 H1P1 H H 0 2.584 41.982 36.178 +HCB H1P2 H1P2 H H 0 3.055 41.431 37.598 +HCB H2P H2P H H 0 3.970 43.585 38.076 +HCB H3P1 H3P1 H H 0 5.873 43.469 36.706 +HCB H3P2 H3P2 H H 0 5.136 42.457 35.733 +HCB H3P3 H3P3 H H 0 5.501 42.013 37.213 +HCB H3R H3R H H 0 4.299 46.406 34.635 +HCB H2R H2R H H 0 4.035 48.424 33.946 +HCB H7R H7R H H 0 3.153 49.809 35.384 +HCB H1R H1R H H 0 5.796 49.704 34.054 +HCB H4R H4R H H 0 6.511 46.832 36.287 +HCB H5R1 H5R1 H H 0 6.433 44.914 34.855 +HCB H5R2 H5R2 H H 0 7.788 45.714 34.778 +HCB H8R H8R H H 0 7.037 45.230 32.781 +HCB H2B H2B H H 0 5.512 48.992 37.674 +HCB H4B H4B H H 0 7.538 53.258 38.417 +HCB H5M H5M H H 0 8.658 55.329 36.018 +HCB H6B H6B H H 0 7.983 53.802 34.425 +HCB H7B H7B H H 0 7.007 51.755 33.977 loop_ _chem_comp_tree.comp_id @@ -200,385 +201,564 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HCB O5 n/a P START -HCB P O5 O3 . -HCB O4 P . . -HCB O2 P C3R . -HCB C3R O2 C4R . -HCB H3R C3R . . -HCB C4R C3R O6R . -HCB H4R C4R . . -HCB C5R C4R O8R . -HCB H5R1 C5R . . -HCB H5R2 C5R . . -HCB O8R C5R H8R . -HCB H8R O8R . . -HCB O6R C4R C1R . -HCB C1R O6R C2R . -HCB H1R C1R . . -HCB N1B C1R C2B . -HCB C2B N1B N3B . -HCB H2B C2B . . -HCB N3B C2B C9B . -HCB C9B N3B C4B . -HCB C4B C9B C5B . -HCB H4B C4B . . -HCB C5B C4B C6B . -HCB O5M C5B H5M . -HCB H5M O5M . . -HCB C6B C5B C7B . -HCB H6B C6B . . -HCB C7B C6B C8B . -HCB H7B C7B . . -HCB C8B C7B . . -HCB C2R C1R O7R . -HCB H2R C2R . . -HCB O7R C2R H7R . -HCB H7R O7R . . -HCB O3 P C2P . -HCB C2P O3 C1P . -HCB H2P C2P . . -HCB C3P C2P H3P1 . -HCB H3P3 C3P . . -HCB H3P2 C3P . . -HCB H3P1 C3P . . -HCB C1P C2P N59 . -HCB H1P1 C1P . . -HCB H1P2 C1P . . -HCB N59 C1P C57 . -HCB H59 N59 . . -HCB C57 N59 C56 . -HCB O58 C57 . . -HCB C56 C57 C55 . -HCB H561 C56 . . -HCB H562 C56 . . -HCB C55 C56 C17 . -HCB H551 C55 . . -HCB H552 C55 . . -HCB C17 C55 C16 . -HCB C54 C17 H541 . -HCB H543 C54 . . -HCB H542 C54 . . -HCB H541 C54 . . -HCB C18 C17 C19 . -HCB H18 C18 . . -HCB C60 C18 C61 . -HCB H601 C60 . . -HCB H602 C60 . . -HCB C61 C60 O63 . -HCB N62 C61 H621 . -HCB H622 N62 . . -HCB H621 N62 . . -HCB O63 C61 . . -HCB C19 C18 N24 . -HCB H19 C19 . . -HCB C1 C19 C20 . -HCB C20 C1 H201 . -HCB H203 C20 . . -HCB H202 C20 . . -HCB H201 C20 . . -HCB N24 C19 CO . -HCB CO N24 . . -HCB C16 C17 C15 . -HCB C15 C16 C14 . -HCB C53 C15 H531 . -HCB H533 C53 . . -HCB H532 C53 . . -HCB H531 C53 . . -HCB C14 C15 C13 . -HCB N23 C14 . . -HCB C13 C14 C12 . -HCB H13 C13 . . -HCB C48 C13 C49 . -HCB H481 C48 . . -HCB H482 C48 . . -HCB C49 C48 C50 . -HCB H491 C49 . . -HCB H492 C49 . . -HCB C50 C49 O51 . -HCB N52 C50 H521 . -HCB H522 N52 . . -HCB H521 N52 . . -HCB O51 C50 . . -HCB C12 C13 C11 . -HCB C46 C12 H461 . -HCB H463 C46 . . -HCB H462 C46 . . -HCB H461 C46 . . -HCB C47 C12 H471 . -HCB H473 C47 . . -HCB H472 C47 . . -HCB H471 C47 . . -HCB C11 C12 C10 . -HCB C10 C11 C9 . -HCB H10 C10 . . -HCB C9 C10 C8 . -HCB N22 C9 . . -HCB C8 C9 C7 . -HCB H8 C8 . . -HCB C41 C8 C42 . -HCB H411 C41 . . -HCB H412 C41 . . -HCB C42 C41 C43 . -HCB H421 C42 . . -HCB H422 C42 . . -HCB C43 C42 O44 . -HCB N45 C43 H451 . -HCB H452 N45 . . -HCB H451 N45 . . -HCB O44 C43 . . -HCB C7 C8 C6 . -HCB C36 C7 H361 . -HCB H363 C36 . . -HCB H362 C36 . . -HCB H361 C36 . . -HCB C37 C7 C38 . -HCB H371 C37 . . -HCB H372 C37 . . -HCB C38 C37 O39 . -HCB N40 C38 H401 . -HCB H402 N40 . . -HCB H401 N40 . . -HCB O39 C38 . . -HCB C6 C7 C5 . -HCB C5 C6 C4 . -HCB C35 C5 H351 . -HCB H353 C35 . . -HCB H352 C35 . . -HCB H351 C35 . . -HCB C4 C5 C3 . -HCB N21 C4 . . -HCB C3 C4 C2 . -HCB H3 C3 . . -HCB C30 C3 C31 . -HCB H301 C30 . . -HCB H302 C30 . . -HCB C31 C30 C32 . -HCB H311 C31 . . -HCB H312 C31 . . -HCB C32 C31 O34 . -HCB N33 C32 H331 . -HCB H332 N33 . . -HCB H331 N33 . . -HCB O34 C32 . . -HCB C2 C3 C26 . -HCB C25 C2 H251 . -HCB H253 C25 . . -HCB H252 C25 . . -HCB H251 C25 . . -HCB C26 C2 C27 . -HCB H261 C26 . . -HCB H262 C26 . . -HCB C27 C26 N29 . -HCB O28 C27 . . -HCB N29 C27 H291 . -HCB H292 N29 . . -HCB H291 N29 . END -HCB CO N21 . ADD -HCB CO N22 . ADD -HCB CO N23 . ADD -HCB N21 C1 . ADD -HCB N22 C6 . ADD -HCB N23 C11 . ADD -HCB N24 C16 . ADD -HCB C1 C2 . ADD -HCB C3R C2R . ADD -HCB N1B C8B . ADD -HCB C8B C9B . ADD +HCB O5 n/a P START +HCB P O5 O3 . +HCB O4 P . . +HCB O2 P C3R . +HCB C3R O2 C4R . +HCB H3R C3R . . +HCB C4R C3R O6R . +HCB H4R C4R . . +HCB C5R C4R O8R . +HCB H5R1 C5R . . +HCB H5R2 C5R . . +HCB O8R C5R H8R . +HCB H8R O8R . . +HCB O6R C4R C1R . +HCB C1R O6R C2R . +HCB H1R C1R . . +HCB N1B C1R C2B . +HCB C2B N1B N3B . +HCB H2B C2B . . +HCB N3B C2B C9B . +HCB C9B N3B C4B . +HCB C4B C9B C5B . +HCB H4B C4B . . +HCB C5B C4B C6B . +HCB O5M C5B H5M . +HCB H5M O5M . . +HCB C6B C5B C7B . +HCB H6B C6B . . +HCB C7B C6B C8B . +HCB H7B C7B . . +HCB C8B C7B . . +HCB C2R C1R O7R . +HCB H2R C2R . . +HCB O7R C2R H7R . +HCB H7R O7R . . +HCB O3 P C2P . +HCB C2P O3 C1P . +HCB H2P C2P . . +HCB C3P C2P H3P1 . +HCB H3P3 C3P . . +HCB H3P2 C3P . . +HCB H3P1 C3P . . +HCB C1P C2P N59 . +HCB H1P1 C1P . . +HCB H1P2 C1P . . +HCB N59 C1P C57 . +HCB H59 N59 . . +HCB C57 N59 C56 . +HCB O58 C57 . . +HCB C56 C57 C55 . +HCB H561 C56 . . +HCB H562 C56 . . +HCB C55 C56 C17 . +HCB H551 C55 . . +HCB H552 C55 . . +HCB C17 C55 C16 . +HCB C54 C17 H541 . +HCB H543 C54 . . +HCB H542 C54 . . +HCB H541 C54 . . +HCB C18 C17 C19 . +HCB H18 C18 . . +HCB C60 C18 C61 . +HCB H601 C60 . . +HCB H602 C60 . . +HCB C61 C60 O63 . +HCB N62 C61 H621 . +HCB H622 N62 . . +HCB H621 N62 . . +HCB O63 C61 . . +HCB C19 C18 N24 . +HCB H19 C19 . . +HCB C1 C19 C20 . +HCB C20 C1 H201 . +HCB H203 C20 . . +HCB H202 C20 . . +HCB H201 C20 . . +HCB N24 C19 CO . +HCB CO N24 . . +HCB C16 C17 C15 . +HCB C15 C16 C14 . +HCB C53 C15 H531 . +HCB H533 C53 . . +HCB H532 C53 . . +HCB H531 C53 . . +HCB C14 C15 C13 . +HCB N23 C14 . . +HCB C13 C14 C12 . +HCB H13 C13 . . +HCB C48 C13 C49 . +HCB H481 C48 . . +HCB H482 C48 . . +HCB C49 C48 C50 . +HCB H491 C49 . . +HCB H492 C49 . . +HCB C50 C49 O51 . +HCB N52 C50 H521 . +HCB H522 N52 . . +HCB H521 N52 . . +HCB O51 C50 . . +HCB C12 C13 C11 . +HCB C46 C12 H461 . +HCB H463 C46 . . +HCB H462 C46 . . +HCB H461 C46 . . +HCB C47 C12 H471 . +HCB H473 C47 . . +HCB H472 C47 . . +HCB H471 C47 . . +HCB C11 C12 C10 . +HCB C10 C11 C9 . +HCB H10 C10 . . +HCB C9 C10 C8 . +HCB N22 C9 . . +HCB C8 C9 C7 . +HCB H8 C8 . . +HCB C41 C8 C42 . +HCB H411 C41 . . +HCB H412 C41 . . +HCB C42 C41 C43 . +HCB H421 C42 . . +HCB H422 C42 . . +HCB C43 C42 O44 . +HCB N45 C43 H451 . +HCB H452 N45 . . +HCB H451 N45 . . +HCB O44 C43 . . +HCB C7 C8 C6 . +HCB C36 C7 H361 . +HCB H363 C36 . . +HCB H362 C36 . . +HCB H361 C36 . . +HCB C37 C7 C38 . +HCB H371 C37 . . +HCB H372 C37 . . +HCB C38 C37 O39 . +HCB N40 C38 H401 . +HCB H402 N40 . . +HCB H401 N40 . . +HCB O39 C38 . . +HCB C6 C7 C5 . +HCB C5 C6 C4 . +HCB C35 C5 H351 . +HCB H353 C35 . . +HCB H352 C35 . . +HCB H351 C35 . . +HCB C4 C5 C3 . +HCB N21 C4 . . +HCB C3 C4 C2 . +HCB H3 C3 . . +HCB C30 C3 C31 . +HCB H301 C30 . . +HCB H302 C30 . . +HCB C31 C30 C32 . +HCB H311 C31 . . +HCB H312 C31 . . +HCB C32 C31 O34 . +HCB N33 C32 H331 . +HCB H332 N33 . . +HCB H331 N33 . . +HCB O34 C32 . . +HCB C2 C3 C26 . +HCB C25 C2 H251 . +HCB H253 C25 . . +HCB H252 C25 . . +HCB H251 C25 . . +HCB C26 C2 C27 . +HCB H261 C26 . . +HCB H262 C26 . . +HCB C27 C26 N29 . +HCB O28 C27 . . +HCB N29 C27 H291 . +HCB H292 N29 . . +HCB H291 N29 . END +HCB CO N21 . ADD +HCB CO N22 . ADD +HCB CO N23 . ADD +HCB N21 C1 . ADD +HCB N22 C6 . ADD +HCB N23 C11 . ADD +HCB N24 C16 . ADD +HCB C1 C2 . ADD +HCB C3R C2R . ADD +HCB N1B C8B . ADD +HCB C8B C9B . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HCB N21 N[5](C[5]C[5]2C)(C[5]C[5]C){1|N<2>,2|H<1>,4|C<4>} +HCB N22 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +HCB N23 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +HCB N24 N[5](C[5]C[5]2H)(C[5]C[5]C){1|H<1>,1|N<2>,5|C<4>} +HCB C1 C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5])(CH3){2|C<3>,2|H<1>,3|C<4>} +HCB C20 C(C[5]C[5]2N[5])(H)3 +HCB C2 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +HCB C25 C(C[5]C[5]2C)(H)3 +HCB C26 C(C[5]C[5]2C)(CNO)(H)2 +HCB C27 C(CC[5]HH)(NHH)(O) +HCB O28 O(CCN) +HCB N29 N(CCO)(H)2 +HCB C3 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){2|C<4>} +HCB C30 C(C[5]C[5]2H)(CCHH)(H)2 +HCB C31 C(CC[5]HH)(CNO)(H)2 +HCB C32 C(CCHH)(NHH)(O) +HCB O34 O(CCN) +HCB N33 N(CCO)(H)2 +HCB C4 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){4|C<4>} +HCB C5 C(C[5]C[5]N[5])2(CH3) +HCB C35 C(CC[5]2)(H)3 +HCB C6 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){1|C<3>,1|C<4>,1|H<1>} +HCB C7 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +HCB C36 C(C[5]C[5]2C)(H)3 +HCB C37 C(C[5]C[5]2C)(CNO)(H)2 +HCB C38 C(CC[5]HH)(NHH)(O) +HCB O39 O(CCN) +HCB N40 N(CCO)(H)2 +HCB C8 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +HCB C41 C(C[5]C[5]2H)(CCHH)(H)2 +HCB C42 C(CC[5]HH)(CNO)(H)2 +HCB C43 C(CCHH)(NHH)(O) +HCB O44 O(CCN) +HCB N45 N(CCO)(H)2 +HCB C9 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]H){1|C<3>,2|C<4>} +HCB C10 C(C[5]C[5]N[5])2(H) +HCB C11 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>,1|H<1>} +HCB C12 C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)2{1|C<3>} +HCB C46 C(C[5]C[5]2C)(H)3 +HCB C47 C(C[5]C[5]2C)(H)3 +HCB C13 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +HCB C48 C(C[5]C[5]2H)(CCHH)(H)2 +HCB C49 C(CC[5]HH)(CNO)(H)2 +HCB C50 C(CCHH)(NHH)(O) +HCB O51 O(CCN) +HCB N52 N(CCO)(H)2 +HCB C14 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){1|C<3>,2|C<4>} +HCB C15 C(C[5]C[5]N[5])2(CH3) +HCB C53 C(CC[5]2)(H)3 +HCB C16 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){2|C<4>,2|H<1>} +HCB C17 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<4>,1|H<1>} +HCB C54 C(C[5]C[5]2C)(H)3 +HCB C55 C(C[5]C[5]2C)(CCHH)(H)2 +HCB C56 C(CC[5]HH)(CNO)(H)2 +HCB C57 C(CCHH)(NCH)(O) +HCB O58 O(CCN) +HCB N59 N(CCHH)(CCO)(H) +HCB C18 C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H){1|C<3>,1|N<2>,2|C<4>} +HCB C60 C(C[5]C[5]2H)(CNO)(H)2 +HCB C61 C(CC[5]HH)(NHH)(O) +HCB O63 O(CCN) +HCB N62 N(CCO)(H)2 +HCB C19 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(N[5]C[5])(H){2|C<3>,5|C<4>} +HCB C1P C(CCHO)(NCH)(H)2 +HCB C2P C(CHHN)(CH3)(OP)(H) +HCB C3P C(CCHO)(H)3 +HCB O3 O(CCCH)(PO3) +HCB O4 O(PO3) +HCB O5 O(PO3) +HCB P P(OC[5])(OC)(O)2 +HCB O2 O(C[5]C[5]2H)(PO3) +HCB C3R C[5](C[5]C[5]HO)(C[5]O[5]CH)(OP)(H){1|H<1>,1|N<3>} +HCB C2R C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +HCB O7R O(C[5]C[5]2H)(H) +HCB C1R C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>,3|H<1>} +HCB O6R O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +HCB C4R C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +HCB C5R C(C[5]C[5]O[5]H)(OH)(H)2 +HCB O8R O(CC[5]HH)(H) +HCB N1B N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|O<2>,2|C<3>,2|C<4>,2|H<1>} +HCB C8B C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,4|H<1>} +HCB C2B C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>} +HCB N3B N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>} +HCB C9B C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|O<2>,2|H<1>} +HCB C4B C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]O)(H){1|H<1>,1|N<3>,2|C<3>} +HCB C5B C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(OH){1|C<3>,1|H<1>,1|N<2>} +HCB O5M O(C[6a]C[6a]2)(H) +HCB C6B C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +HCB C7B C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>} +HCB H201 H(CC[5]HH) +HCB H202 H(CC[5]HH) +HCB H203 H(CC[5]HH) +HCB H251 H(CC[5]HH) +HCB H252 H(CC[5]HH) +HCB H253 H(CC[5]HH) +HCB H261 H(CC[5]CH) +HCB H262 H(CC[5]CH) +HCB H291 H(NCH) +HCB H292 H(NCH) +HCB H3 H(C[5]C[5]2C) +HCB H301 H(CC[5]CH) +HCB H302 H(CC[5]CH) +HCB H311 H(CCCH) +HCB H312 H(CCCH) +HCB H331 H(NCH) +HCB H332 H(NCH) +HCB H351 H(CCHH) +HCB H352 H(CCHH) +HCB H353 H(CCHH) +HCB H361 H(CC[5]HH) +HCB H362 H(CC[5]HH) +HCB H363 H(CC[5]HH) +HCB H371 H(CC[5]CH) +HCB H372 H(CC[5]CH) +HCB H401 H(NCH) +HCB H402 H(NCH) +HCB H8 H(C[5]C[5]2C) +HCB H411 H(CC[5]CH) +HCB H412 H(CC[5]CH) +HCB H421 H(CCCH) +HCB H422 H(CCCH) +HCB H451 H(NCH) +HCB H452 H(NCH) +HCB H10 H(CC[5]2) +HCB H461 H(CC[5]HH) +HCB H462 H(CC[5]HH) +HCB H463 H(CC[5]HH) +HCB H471 H(CC[5]HH) +HCB H472 H(CC[5]HH) +HCB H473 H(CC[5]HH) +HCB H13 H(C[5]C[5]2C) +HCB H481 H(CC[5]CH) +HCB H482 H(CC[5]CH) +HCB H491 H(CCCH) +HCB H492 H(CCCH) +HCB H521 H(NCH) +HCB H522 H(NCH) +HCB H531 H(CCHH) +HCB H532 H(CCHH) +HCB H533 H(CCHH) +HCB H541 H(CC[5]HH) +HCB H542 H(CC[5]HH) +HCB H543 H(CC[5]HH) +HCB H551 H(CC[5]CH) +HCB H552 H(CC[5]CH) +HCB H561 H(CCCH) +HCB H562 H(CCCH) +HCB H59 H(NCC) +HCB H18 H(C[5]C[5]2C) +HCB H601 H(CC[5]CH) +HCB H602 H(CC[5]CH) +HCB H621 H(NCH) +HCB H622 H(NCH) +HCB H19 H(C[5]C[5]2N[5]) +HCB H1P1 H(CCHN) +HCB H1P2 H(CCHN) +HCB H2P H(CCCO) +HCB H3P1 H(CCHH) +HCB H3P2 H(CCHH) +HCB H3P3 H(CCHH) +HCB H3R H(C[5]C[5]2O) +HCB H2R H(C[5]C[5]2O) +HCB H7R H(OC[5]) +HCB H1R H(C[5]N[5a]C[5]O[5]) +HCB H4R H(C[5]C[5]O[5]C) +HCB H5R1 H(CC[5]HO) +HCB H5R2 H(CC[5]HO) +HCB H8R H(OC) +HCB H2B H(C[5a]N[5a]2) +HCB H4B H(C[6a]C[5a,6a]C[6a]) +HCB H5M H(OC[6a]) +HCB H6B H(C[6a]C[6a]2) +HCB H7B H(C[6a]C[5a,6a]C[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HCB CO N21 single 1.900 0.020 1.900 0.020 -HCB CO N22 single 1.900 0.020 1.900 0.020 -HCB CO N23 single 1.900 0.020 1.900 0.020 -HCB CO N24 single 1.900 0.020 1.900 0.020 -HCB N21 C1 single 1.472 0.020 1.472 0.020 -HCB N21 C4 double 1.416 0.020 1.416 0.020 -HCB N22 C6 single 1.416 0.020 1.416 0.020 -HCB N22 C9 double 1.416 0.020 1.416 0.020 -HCB N23 C11 single 1.416 0.020 1.416 0.020 -HCB N23 C14 double 1.416 0.020 1.416 0.020 -HCB N24 C16 single 1.416 0.020 1.416 0.020 -HCB N24 C19 single 1.469 0.020 1.469 0.020 -HCB C20 C1 single 1.524 0.020 1.524 0.020 -HCB C1 C2 single 1.524 0.020 1.524 0.020 -HCB C1 C19 single 1.524 0.020 1.524 0.020 -HCB H201 C20 single 1.089 0.010 0.989 0.005 -HCB H202 C20 single 1.089 0.010 0.989 0.005 -HCB H203 C20 single 1.089 0.010 0.989 0.005 -HCB C25 C2 single 1.524 0.020 1.524 0.020 -HCB C26 C2 single 1.524 0.020 1.524 0.020 -HCB C2 C3 single 1.524 0.020 1.524 0.020 -HCB H251 C25 single 1.089 0.010 0.989 0.005 -HCB H252 C25 single 1.089 0.010 0.989 0.005 -HCB H253 C25 single 1.089 0.010 0.989 0.005 -HCB C27 C26 single 1.510 0.020 1.510 0.020 -HCB H261 C26 single 1.089 0.010 0.989 0.005 -HCB H262 C26 single 1.089 0.010 0.989 0.005 -HCB O28 C27 double 1.220 0.020 1.220 0.020 -HCB N29 C27 single 1.332 0.020 1.332 0.020 -HCB H291 N29 single 1.016 0.010 0.899 0.007 -HCB H292 N29 single 1.016 0.010 0.899 0.007 -HCB C30 C3 single 1.524 0.020 1.524 0.020 -HCB C3 C4 single 1.500 0.020 1.500 0.020 -HCB H3 C3 single 1.089 0.010 0.989 0.005 -HCB C31 C30 single 1.524 0.020 1.524 0.020 -HCB H301 C30 single 1.089 0.010 0.989 0.005 -HCB H302 C30 single 1.089 0.010 0.989 0.005 -HCB C32 C31 single 1.510 0.020 1.510 0.020 -HCB H311 C31 single 1.089 0.010 0.989 0.005 -HCB H312 C31 single 1.089 0.010 0.989 0.005 -HCB O34 C32 double 1.220 0.020 1.220 0.020 -HCB N33 C32 single 1.332 0.020 1.332 0.020 -HCB H331 N33 single 1.016 0.010 0.899 0.007 -HCB H332 N33 single 1.016 0.010 0.899 0.007 -HCB C4 C5 single 1.460 0.020 1.460 0.020 -HCB C35 C5 single 1.500 0.020 1.500 0.020 -HCB C5 C6 double 1.330 0.020 1.330 0.020 -HCB H351 C35 single 1.089 0.010 0.989 0.005 -HCB H352 C35 single 1.089 0.010 0.989 0.005 -HCB H353 C35 single 1.089 0.010 0.989 0.005 -HCB C6 C7 single 1.507 0.020 1.507 0.020 -HCB C36 C7 single 1.524 0.020 1.524 0.020 -HCB C37 C7 single 1.524 0.020 1.524 0.020 -HCB C7 C8 single 1.524 0.020 1.524 0.020 -HCB H361 C36 single 1.089 0.010 0.989 0.005 -HCB H362 C36 single 1.089 0.010 0.989 0.005 -HCB H363 C36 single 1.089 0.010 0.989 0.005 -HCB C38 C37 single 1.510 0.020 1.510 0.020 -HCB H371 C37 single 1.089 0.010 0.989 0.005 -HCB H372 C37 single 1.089 0.010 0.989 0.005 -HCB O39 C38 double 1.220 0.020 1.220 0.020 -HCB N40 C38 single 1.332 0.020 1.332 0.020 -HCB H401 N40 single 1.016 0.010 0.899 0.007 -HCB H402 N40 single 1.016 0.010 0.899 0.007 -HCB C41 C8 single 1.524 0.020 1.524 0.020 -HCB C8 C9 single 1.500 0.020 1.500 0.020 -HCB H8 C8 single 1.089 0.010 0.989 0.005 -HCB C42 C41 single 1.524 0.020 1.524 0.020 -HCB H411 C41 single 1.089 0.010 0.989 0.005 -HCB H412 C41 single 1.089 0.010 0.989 0.005 -HCB C43 C42 single 1.510 0.020 1.510 0.020 -HCB H421 C42 single 1.089 0.010 0.989 0.005 -HCB H422 C42 single 1.089 0.010 0.989 0.005 -HCB O44 C43 double 1.220 0.020 1.220 0.020 -HCB N45 C43 single 1.332 0.020 1.332 0.020 -HCB H451 N45 single 1.016 0.010 0.899 0.007 -HCB H452 N45 single 1.016 0.010 0.899 0.007 -HCB C9 C10 single 1.475 0.020 1.475 0.020 -HCB C10 C11 double 1.340 0.020 1.340 0.020 -HCB H10 C10 single 1.082 0.013 0.975 0.010 -HCB C11 C12 single 1.507 0.020 1.507 0.020 -HCB C46 C12 single 1.524 0.020 1.524 0.020 -HCB C47 C12 single 1.524 0.020 1.524 0.020 -HCB C12 C13 single 1.524 0.020 1.524 0.020 -HCB H461 C46 single 1.089 0.010 0.989 0.005 -HCB H462 C46 single 1.089 0.010 0.989 0.005 -HCB H463 C46 single 1.089 0.010 0.989 0.005 -HCB H471 C47 single 1.089 0.010 0.989 0.005 -HCB H472 C47 single 1.089 0.010 0.989 0.005 -HCB H473 C47 single 1.089 0.010 0.989 0.005 -HCB C48 C13 single 1.524 0.020 1.524 0.020 -HCB C13 C14 single 1.500 0.020 1.500 0.020 -HCB H13 C13 single 1.089 0.010 0.989 0.005 -HCB C49 C48 single 1.524 0.020 1.524 0.020 -HCB H481 C48 single 1.089 0.010 0.989 0.005 -HCB H482 C48 single 1.089 0.010 0.989 0.005 -HCB C50 C49 single 1.510 0.020 1.510 0.020 -HCB H491 C49 single 1.089 0.010 0.989 0.005 -HCB H492 C49 single 1.089 0.010 0.989 0.005 -HCB O51 C50 double 1.220 0.020 1.220 0.020 -HCB N52 C50 single 1.332 0.020 1.332 0.020 -HCB H521 N52 single 1.016 0.010 0.899 0.007 -HCB H522 N52 single 1.016 0.010 0.899 0.007 -HCB C14 C15 single 1.460 0.020 1.460 0.020 -HCB C53 C15 single 1.500 0.020 1.500 0.020 -HCB C15 C16 double 1.330 0.020 1.330 0.020 -HCB H531 C53 single 1.089 0.010 0.989 0.005 -HCB H532 C53 single 1.089 0.010 0.989 0.005 -HCB H533 C53 single 1.089 0.010 0.989 0.005 -HCB C16 C17 single 1.507 0.020 1.507 0.020 -HCB C54 C17 single 1.524 0.020 1.524 0.020 -HCB C17 C55 single 1.524 0.020 1.524 0.020 -HCB C18 C17 single 1.524 0.020 1.524 0.020 -HCB H541 C54 single 1.089 0.010 0.989 0.005 -HCB H542 C54 single 1.089 0.010 0.989 0.005 -HCB H543 C54 single 1.089 0.010 0.989 0.005 -HCB C55 C56 single 1.524 0.020 1.524 0.020 -HCB H551 C55 single 1.089 0.010 0.989 0.005 -HCB H552 C55 single 1.089 0.010 0.989 0.005 -HCB C56 C57 single 1.510 0.020 1.510 0.020 -HCB H561 C56 single 1.089 0.010 0.989 0.005 -HCB H562 C56 single 1.089 0.010 0.989 0.005 -HCB O58 C57 double 1.220 0.020 1.220 0.020 -HCB C57 N59 single 1.330 0.020 1.330 0.020 -HCB N59 C1P single 1.450 0.020 1.450 0.020 -HCB H59 N59 single 1.016 0.010 0.899 0.007 -HCB C60 C18 single 1.524 0.020 1.524 0.020 -HCB C19 C18 single 1.524 0.020 1.524 0.020 -HCB H18 C18 single 1.089 0.010 0.989 0.005 -HCB C61 C60 single 1.510 0.020 1.510 0.020 -HCB H601 C60 single 1.089 0.010 0.989 0.005 -HCB H602 C60 single 1.089 0.010 0.989 0.005 -HCB O63 C61 double 1.220 0.020 1.220 0.020 -HCB N62 C61 single 1.332 0.020 1.332 0.020 -HCB H621 N62 single 1.016 0.010 0.899 0.007 -HCB H622 N62 single 1.016 0.010 0.899 0.007 -HCB H19 C19 single 1.089 0.010 0.989 0.005 -HCB C1P C2P single 1.524 0.020 1.524 0.020 -HCB H1P1 C1P single 1.089 0.010 0.989 0.005 -HCB H1P2 C1P single 1.089 0.010 0.989 0.005 -HCB C3P C2P single 1.524 0.020 1.524 0.020 -HCB C2P O3 single 1.426 0.020 1.426 0.020 -HCB H2P C2P single 1.089 0.010 0.989 0.005 -HCB H3P1 C3P single 1.089 0.010 0.989 0.005 -HCB H3P2 C3P single 1.089 0.010 0.989 0.005 -HCB H3P3 C3P single 1.089 0.010 0.989 0.005 -HCB O3 P single 1.610 0.020 1.610 0.020 -HCB O4 P deloc 1.510 0.020 1.510 0.020 -HCB P O5 deloc 1.510 0.020 1.510 0.020 -HCB O2 P single 1.610 0.020 1.610 0.020 -HCB C3R O2 single 1.426 0.020 1.426 0.020 -HCB C3R C2R single 1.524 0.020 1.524 0.020 -HCB C4R C3R single 1.524 0.020 1.524 0.020 -HCB H3R C3R single 1.089 0.010 0.989 0.005 -HCB O7R C2R single 1.432 0.020 1.432 0.020 -HCB C2R C1R single 1.524 0.020 1.524 0.020 -HCB H2R C2R single 1.089 0.010 0.989 0.005 -HCB H7R O7R single 0.970 0.012 0.839 0.014 -HCB C1R O6R single 1.426 0.020 1.426 0.020 -HCB N1B C1R single 1.485 0.020 1.485 0.020 -HCB H1R C1R single 1.089 0.010 0.989 0.005 -HCB O6R C4R single 1.426 0.020 1.426 0.020 -HCB C5R C4R single 1.524 0.020 1.524 0.020 -HCB H4R C4R single 1.089 0.010 0.989 0.005 -HCB O8R C5R single 1.432 0.020 1.432 0.020 -HCB H5R1 C5R single 1.089 0.010 0.989 0.005 -HCB H5R2 C5R single 1.089 0.010 0.989 0.005 -HCB H8R O8R single 0.970 0.012 0.839 0.014 -HCB N1B C8B single 1.337 0.020 1.337 0.020 -HCB C2B N1B single 1.337 0.020 1.337 0.020 -HCB C8B C9B single 1.490 0.020 1.490 0.020 -HCB C8B C7B double 1.390 0.020 1.390 0.020 -HCB N3B C2B double 1.350 0.020 1.350 0.020 -HCB H2B C2B single 1.082 0.013 0.975 0.010 -HCB C9B N3B single 1.350 0.020 1.350 0.020 -HCB C4B C9B double 1.390 0.020 1.390 0.020 -HCB C5B C4B single 1.390 0.020 1.390 0.020 -HCB H4B C4B single 1.082 0.013 0.975 0.010 -HCB O5M C5B single 1.362 0.020 1.362 0.020 -HCB C6B C5B double 1.390 0.020 1.390 0.020 -HCB H5M O5M single 0.970 0.012 0.839 0.014 -HCB C7B C6B single 1.390 0.020 1.390 0.020 -HCB H6B C6B single 1.082 0.013 0.975 0.010 -HCB H7B C7B single 1.082 0.013 0.975 0.010 +HCB CO N21 SINGLE n 1.96 0.05 1.96 0.05 +HCB CO N22 SINGLE n 1.96 0.05 1.96 0.05 +HCB CO N23 SINGLE n 1.96 0.05 1.96 0.05 +HCB CO N24 SINGLE n 1.96 0.05 1.96 0.05 +HCB N21 C1 SINGLE n 1.482 0.0104 1.482 0.0104 +HCB N21 C4 DOUBLE n 1.294 0.0168 1.294 0.0168 +HCB N22 C6 SINGLE n 1.357 0.0200 1.357 0.0200 +HCB N22 C9 DOUBLE n 1.355 0.0191 1.355 0.0191 +HCB N23 C11 SINGLE n 1.357 0.0200 1.357 0.0200 +HCB N23 C14 DOUBLE n 1.357 0.0200 1.357 0.0200 +HCB N24 C16 SINGLE n 1.294 0.0168 1.294 0.0168 +HCB N24 C19 SINGLE n 1.473 0.0164 1.473 0.0164 +HCB C1 C20 SINGLE n 1.517 0.0100 1.517 0.0100 +HCB C1 C2 SINGLE n 1.560 0.0175 1.560 0.0175 +HCB C1 C19 SINGLE n 1.525 0.0100 1.525 0.0100 +HCB C2 C25 SINGLE n 1.530 0.0100 1.530 0.0100 +HCB C2 C26 SINGLE n 1.558 0.0100 1.558 0.0100 +HCB C2 C3 SINGLE n 1.563 0.0100 1.563 0.0100 +HCB C26 C27 SINGLE n 1.514 0.0112 1.514 0.0112 +HCB C27 O28 DOUBLE n 1.236 0.0100 1.236 0.0100 +HCB C27 N29 SINGLE n 1.329 0.0100 1.329 0.0100 +HCB C3 C30 SINGLE n 1.550 0.0100 1.550 0.0100 +HCB C3 C4 SINGLE n 1.518 0.0114 1.518 0.0114 +HCB C30 C31 SINGLE n 1.533 0.0100 1.533 0.0100 +HCB C31 C32 SINGLE n 1.515 0.0100 1.515 0.0100 +HCB C32 O34 DOUBLE n 1.236 0.0100 1.236 0.0100 +HCB C32 N33 SINGLE n 1.325 0.0100 1.325 0.0100 +HCB C4 C5 SINGLE n 1.347 0.0200 1.347 0.0200 +HCB C5 C35 SINGLE n 1.518 0.0100 1.518 0.0100 +HCB C5 C6 DOUBLE n 1.347 0.0200 1.347 0.0200 +HCB C6 C7 SINGLE n 1.524 0.0126 1.524 0.0126 +HCB C7 C36 SINGLE n 1.535 0.0100 1.535 0.0100 +HCB C7 C37 SINGLE n 1.562 0.0100 1.562 0.0100 +HCB C7 C8 SINGLE n 1.555 0.0100 1.555 0.0100 +HCB C37 C38 SINGLE n 1.516 0.0100 1.516 0.0100 +HCB C38 O39 DOUBLE n 1.236 0.0100 1.236 0.0100 +HCB C38 N40 SINGLE n 1.329 0.0100 1.329 0.0100 +HCB C8 C41 SINGLE n 1.544 0.0100 1.544 0.0100 +HCB C8 C9 SINGLE n 1.518 0.0114 1.518 0.0114 +HCB C41 C42 SINGLE n 1.533 0.0100 1.533 0.0100 +HCB C42 C43 SINGLE n 1.515 0.0100 1.515 0.0100 +HCB C43 O44 DOUBLE n 1.236 0.0100 1.236 0.0100 +HCB C43 N45 SINGLE n 1.325 0.0100 1.325 0.0100 +HCB C9 C10 SINGLE n 1.369 0.0200 1.369 0.0200 +HCB C10 C11 DOUBLE n 1.369 0.0200 1.369 0.0200 +HCB C11 C12 SINGLE n 1.524 0.0126 1.524 0.0126 +HCB C12 C46 SINGLE n 1.536 0.0103 1.536 0.0103 +HCB C12 C47 SINGLE n 1.536 0.0103 1.536 0.0103 +HCB C12 C13 SINGLE n 1.546 0.0100 1.546 0.0100 +HCB C13 C48 SINGLE n 1.544 0.0100 1.544 0.0100 +HCB C13 C14 SINGLE n 1.518 0.0114 1.518 0.0114 +HCB C48 C49 SINGLE n 1.533 0.0100 1.533 0.0100 +HCB C49 C50 SINGLE n 1.515 0.0100 1.515 0.0100 +HCB C50 O51 DOUBLE n 1.236 0.0100 1.236 0.0100 +HCB C50 N52 SINGLE n 1.325 0.0100 1.325 0.0100 +HCB C14 C15 SINGLE n 1.347 0.0200 1.347 0.0200 +HCB C15 C53 SINGLE n 1.518 0.0100 1.518 0.0100 +HCB C15 C16 DOUBLE n 1.347 0.0200 1.347 0.0200 +HCB C16 C17 SINGLE n 1.524 0.0126 1.524 0.0126 +HCB C17 C54 SINGLE n 1.543 0.0100 1.543 0.0100 +HCB C17 C55 SINGLE n 1.543 0.0100 1.543 0.0100 +HCB C17 C18 SINGLE n 1.562 0.0100 1.562 0.0100 +HCB C55 C56 SINGLE n 1.533 0.0100 1.533 0.0100 +HCB C56 C57 SINGLE n 1.510 0.0100 1.510 0.0100 +HCB C57 O58 DOUBLE n 1.234 0.0183 1.234 0.0183 +HCB C57 N59 SINGLE n 1.338 0.0100 1.338 0.0100 +HCB N59 C1P SINGLE n 1.455 0.0100 1.455 0.0100 +HCB C18 C60 SINGLE n 1.540 0.0100 1.540 0.0100 +HCB C18 C19 SINGLE n 1.533 0.0142 1.533 0.0142 +HCB C60 C61 SINGLE n 1.520 0.0100 1.520 0.0100 +HCB C61 O63 DOUBLE n 1.236 0.0100 1.236 0.0100 +HCB C61 N62 SINGLE n 1.329 0.0100 1.329 0.0100 +HCB C1P C2P SINGLE n 1.514 0.0173 1.514 0.0173 +HCB C2P C3P SINGLE n 1.511 0.0100 1.511 0.0100 +HCB C2P O3 SINGLE n 1.452 0.0100 1.452 0.0100 +HCB O3 P SINGLE n 1.584 0.0100 1.584 0.0100 +HCB O4 P SINGLE n 1.491 0.0100 1.491 0.0100 +HCB O5 P DOUBLE n 1.491 0.0100 1.491 0.0100 +HCB P O2 SINGLE n 1.607 0.0100 1.607 0.0100 +HCB O2 C3R SINGLE n 1.421 0.0119 1.421 0.0119 +HCB C3R C2R SINGLE n 1.531 0.0118 1.531 0.0118 +HCB C3R C4R SINGLE n 1.527 0.0114 1.527 0.0114 +HCB C2R O7R SINGLE n 1.412 0.0100 1.412 0.0100 +HCB C2R C1R SINGLE n 1.519 0.0100 1.519 0.0100 +HCB C1R O6R SINGLE n 1.428 0.0100 1.428 0.0100 +HCB C1R N1B SINGLE n 1.452 0.0111 1.452 0.0111 +HCB O6R C4R SINGLE n 1.444 0.0100 1.444 0.0100 +HCB C4R C5R SINGLE n 1.511 0.0100 1.511 0.0100 +HCB C5R O8R SINGLE n 1.418 0.0110 1.418 0.0110 +HCB N1B C8B SINGLE y 1.380 0.0127 1.380 0.0127 +HCB N1B C2B SINGLE y 1.352 0.0114 1.352 0.0114 +HCB C8B C9B DOUBLE y 1.403 0.0100 1.403 0.0100 +HCB C8B C7B SINGLE y 1.392 0.0100 1.392 0.0100 +HCB C2B N3B DOUBLE y 1.311 0.0100 1.311 0.0100 +HCB N3B C9B SINGLE y 1.391 0.0100 1.391 0.0100 +HCB C9B C4B SINGLE y 1.397 0.0100 1.397 0.0100 +HCB C4B C5B DOUBLE y 1.378 0.0106 1.378 0.0106 +HCB C5B O5M SINGLE n 1.368 0.0100 1.368 0.0100 +HCB C5B C6B SINGLE y 1.401 0.0100 1.401 0.0100 +HCB C6B C7B DOUBLE y 1.375 0.0100 1.375 0.0100 +HCB C20 H201 SINGLE n 1.092 0.0100 0.976 0.0200 +HCB C20 H202 SINGLE n 1.092 0.0100 0.976 0.0200 +HCB C20 H203 SINGLE n 1.092 0.0100 0.976 0.0200 +HCB C25 H251 SINGLE n 1.092 0.0100 0.974 0.0132 +HCB C25 H252 SINGLE n 1.092 0.0100 0.974 0.0132 +HCB C25 H253 SINGLE n 1.092 0.0100 0.974 0.0132 +HCB C26 H261 SINGLE n 1.092 0.0100 0.990 0.0100 +HCB C26 H262 SINGLE n 1.092 0.0100 0.990 0.0100 +HCB N29 H291 SINGLE n 1.013 0.0120 0.887 0.0200 +HCB N29 H292 SINGLE n 1.013 0.0120 0.887 0.0200 +HCB C3 H3 SINGLE n 1.092 0.0100 0.985 0.0144 +HCB C30 H301 SINGLE n 1.092 0.0100 0.985 0.0191 +HCB C30 H302 SINGLE n 1.092 0.0100 0.985 0.0191 +HCB C31 H311 SINGLE n 1.092 0.0100 0.968 0.0146 +HCB C31 H312 SINGLE n 1.092 0.0100 0.968 0.0146 +HCB N33 H331 SINGLE n 1.013 0.0120 0.887 0.0200 +HCB N33 H332 SINGLE n 1.013 0.0120 0.887 0.0200 +HCB C35 H351 SINGLE n 1.092 0.0100 0.970 0.0100 +HCB C35 H352 SINGLE n 1.092 0.0100 0.970 0.0100 +HCB C35 H353 SINGLE n 1.092 0.0100 0.970 0.0100 +HCB C36 H361 SINGLE n 1.092 0.0100 0.976 0.0200 +HCB C36 H362 SINGLE n 1.092 0.0100 0.976 0.0200 +HCB C36 H363 SINGLE n 1.092 0.0100 0.976 0.0200 +HCB C37 H371 SINGLE n 1.092 0.0100 0.970 0.0132 +HCB C37 H372 SINGLE n 1.092 0.0100 0.970 0.0132 +HCB N40 H401 SINGLE n 1.013 0.0120 0.887 0.0200 +HCB N40 H402 SINGLE n 1.013 0.0120 0.887 0.0200 +HCB C8 H8 SINGLE n 1.092 0.0100 0.993 0.0100 +HCB C41 H411 SINGLE n 1.092 0.0100 0.985 0.0191 +HCB C41 H412 SINGLE n 1.092 0.0100 0.985 0.0191 +HCB C42 H421 SINGLE n 1.092 0.0100 0.968 0.0146 +HCB C42 H422 SINGLE n 1.092 0.0100 0.968 0.0146 +HCB N45 H451 SINGLE n 1.013 0.0120 0.887 0.0200 +HCB N45 H452 SINGLE n 1.013 0.0120 0.887 0.0200 +HCB C10 H10 SINGLE n 1.085 0.0150 0.943 0.0200 +HCB C46 H461 SINGLE n 1.092 0.0100 0.976 0.0200 +HCB C46 H462 SINGLE n 1.092 0.0100 0.976 0.0200 +HCB C46 H463 SINGLE n 1.092 0.0100 0.976 0.0200 +HCB C47 H471 SINGLE n 1.092 0.0100 0.976 0.0200 +HCB C47 H472 SINGLE n 1.092 0.0100 0.976 0.0200 +HCB C47 H473 SINGLE n 1.092 0.0100 0.976 0.0200 +HCB C13 H13 SINGLE n 1.092 0.0100 0.993 0.0100 +HCB C48 H481 SINGLE n 1.092 0.0100 0.985 0.0191 +HCB C48 H482 SINGLE n 1.092 0.0100 0.985 0.0191 +HCB C49 H491 SINGLE n 1.092 0.0100 0.968 0.0146 +HCB C49 H492 SINGLE n 1.092 0.0100 0.968 0.0146 +HCB N52 H521 SINGLE n 1.013 0.0120 0.887 0.0200 +HCB N52 H522 SINGLE n 1.013 0.0120 0.887 0.0200 +HCB C53 H531 SINGLE n 1.092 0.0100 0.970 0.0100 +HCB C53 H532 SINGLE n 1.092 0.0100 0.970 0.0100 +HCB C53 H533 SINGLE n 1.092 0.0100 0.970 0.0100 +HCB C54 H541 SINGLE n 1.092 0.0100 0.976 0.0200 +HCB C54 H542 SINGLE n 1.092 0.0100 0.976 0.0200 +HCB C54 H543 SINGLE n 1.092 0.0100 0.976 0.0200 +HCB C55 H551 SINGLE n 1.092 0.0100 0.978 0.0105 +HCB C55 H552 SINGLE n 1.092 0.0100 0.978 0.0105 +HCB C56 H561 SINGLE n 1.092 0.0100 0.968 0.0146 +HCB C56 H562 SINGLE n 1.092 0.0100 0.968 0.0146 +HCB N59 H59 SINGLE n 1.013 0.0120 0.874 0.0200 +HCB C18 H18 SINGLE n 1.092 0.0100 0.995 0.0100 +HCB C60 H601 SINGLE n 1.092 0.0100 0.975 0.0153 +HCB C60 H602 SINGLE n 1.092 0.0100 0.975 0.0153 +HCB N62 H621 SINGLE n 1.013 0.0120 0.887 0.0200 +HCB N62 H622 SINGLE n 1.013 0.0120 0.887 0.0200 +HCB C19 H19 SINGLE n 1.092 0.0100 0.988 0.0162 +HCB C1P H1P1 SINGLE n 1.092 0.0100 0.986 0.0113 +HCB C1P H1P2 SINGLE n 1.092 0.0100 0.986 0.0113 +HCB C2P H2P SINGLE n 1.092 0.0100 0.994 0.0133 +HCB C3P H3P1 SINGLE n 1.092 0.0100 0.972 0.0156 +HCB C3P H3P2 SINGLE n 1.092 0.0100 0.972 0.0156 +HCB C3P H3P3 SINGLE n 1.092 0.0100 0.972 0.0156 +HCB C3R H3R SINGLE n 1.092 0.0100 0.986 0.0150 +HCB C2R H2R SINGLE n 1.092 0.0100 0.991 0.0200 +HCB O7R H7R SINGLE n 0.972 0.0180 0.839 0.0200 +HCB C1R H1R SINGLE n 1.092 0.0100 0.994 0.0114 +HCB C4R H4R SINGLE n 1.092 0.0100 0.990 0.0200 +HCB C5R H5R1 SINGLE n 1.092 0.0100 0.979 0.0200 +HCB C5R H5R2 SINGLE n 1.092 0.0100 0.979 0.0200 +HCB O8R H8R SINGLE n 0.972 0.0180 0.846 0.0200 +HCB C2B H2B SINGLE n 1.085 0.0150 0.939 0.0149 +HCB C4B H4B SINGLE n 1.085 0.0150 0.948 0.0200 +HCB O5M H5M SINGLE n 0.966 0.0059 0.858 0.0200 +HCB C6B H6B SINGLE n 1.085 0.0150 0.941 0.0192 +HCB C7B H7B SINGLE n 1.085 0.0150 0.941 0.0169 loop_ _chem_comp_angle.comp_id @@ -587,352 +767,352 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HCB O5 P O4 119.900 3.000 -HCB O5 P O2 108.200 3.000 -HCB O5 P O3 108.200 3.000 -HCB O4 P O2 108.200 3.000 -HCB O4 P O3 108.200 3.000 -HCB O2 P O3 102.600 3.000 -HCB P O2 C3R 120.500 3.000 -HCB O2 C3R H3R 109.470 3.000 -HCB O2 C3R C4R 109.470 3.000 -HCB O2 C3R C2R 109.470 3.000 -HCB H3R C3R C4R 108.340 3.000 -HCB H3R C3R C2R 108.340 3.000 -HCB C4R C3R C2R 111.000 3.000 -HCB C3R C4R H4R 108.340 3.000 -HCB C3R C4R C5R 111.000 3.000 -HCB C3R C4R O6R 109.470 3.000 -HCB H4R C4R C5R 108.340 3.000 -HCB H4R C4R O6R 109.470 3.000 -HCB C5R C4R O6R 109.470 3.000 -HCB C4R C5R H5R1 109.470 3.000 -HCB C4R C5R H5R2 109.470 3.000 -HCB C4R C5R O8R 109.470 3.000 -HCB H5R1 C5R H5R2 107.900 3.000 -HCB H5R1 C5R O8R 109.470 3.000 -HCB H5R2 C5R O8R 109.470 3.000 -HCB C5R O8R H8R 109.470 3.000 -HCB C4R O6R C1R 111.800 3.000 -HCB O6R C1R H1R 109.470 3.000 -HCB O6R C1R N1B 109.470 3.000 -HCB O6R C1R C2R 109.470 3.000 -HCB H1R C1R N1B 109.470 3.000 -HCB H1R C1R C2R 108.340 3.000 -HCB N1B C1R C2R 109.470 3.000 -HCB C1R N1B C2B 126.000 3.000 -HCB C1R N1B C8B 126.000 3.000 -HCB C2B N1B C8B 108.000 3.000 -HCB N1B C2B H2B 126.000 3.000 -HCB N1B C2B N3B 108.000 3.000 -HCB H2B C2B N3B 126.000 3.000 -HCB C2B N3B C9B 108.000 3.000 -HCB N3B C9B C4B 132.000 3.000 -HCB N3B C9B C8B 108.000 3.000 -HCB C4B C9B C8B 120.000 3.000 -HCB C9B C4B H4B 120.000 3.000 -HCB C9B C4B C5B 120.000 3.000 -HCB H4B C4B C5B 120.000 3.000 -HCB C4B C5B O5M 120.000 3.000 -HCB C4B C5B C6B 120.000 3.000 -HCB O5M C5B C6B 120.000 3.000 -HCB C5B O5M H5M 109.470 3.000 -HCB C5B C6B H6B 120.000 3.000 -HCB C5B C6B C7B 120.000 3.000 -HCB H6B C6B C7B 120.000 3.000 -HCB C6B C7B H7B 120.000 3.000 -HCB C6B C7B C8B 120.000 3.000 -HCB H7B C7B C8B 120.000 3.000 -HCB C7B C8B N1B 132.000 3.000 -HCB C7B C8B C9B 120.000 3.000 -HCB N1B C8B C9B 108.000 3.000 -HCB C1R C2R H2R 108.340 3.000 -HCB C1R C2R O7R 109.470 3.000 -HCB C1R C2R C3R 111.000 3.000 -HCB H2R C2R O7R 109.470 3.000 -HCB H2R C2R C3R 108.340 3.000 -HCB O7R C2R C3R 109.470 3.000 -HCB C2R O7R H7R 109.470 3.000 -HCB P O3 C2P 120.500 3.000 -HCB O3 C2P H2P 109.470 3.000 -HCB O3 C2P C3P 109.470 3.000 -HCB O3 C2P C1P 109.470 3.000 -HCB H2P C2P C3P 108.340 3.000 -HCB H2P C2P C1P 108.340 3.000 -HCB C3P C2P C1P 111.000 3.000 -HCB C2P C3P H3P3 109.470 3.000 -HCB C2P C3P H3P2 109.470 3.000 -HCB C2P C3P H3P1 109.470 3.000 -HCB H3P3 C3P H3P2 109.470 3.000 -HCB H3P3 C3P H3P1 109.470 3.000 -HCB H3P2 C3P H3P1 109.470 3.000 -HCB C2P C1P H1P1 109.470 3.000 -HCB C2P C1P H1P2 109.470 3.000 -HCB C2P C1P N59 110.000 3.000 -HCB H1P1 C1P H1P2 107.900 3.000 -HCB H1P1 C1P N59 109.470 3.000 -HCB H1P2 C1P N59 109.470 3.000 -HCB C1P N59 H59 118.500 3.000 -HCB C1P N59 C57 121.500 3.000 -HCB H59 N59 C57 120.000 3.000 -HCB N59 C57 O58 123.000 3.000 -HCB N59 C57 C56 116.500 3.000 -HCB O58 C57 C56 120.500 3.000 -HCB C57 C56 H561 109.470 3.000 -HCB C57 C56 H562 109.470 3.000 -HCB C57 C56 C55 109.470 3.000 -HCB H561 C56 H562 107.900 3.000 -HCB H561 C56 C55 109.470 3.000 -HCB H562 C56 C55 109.470 3.000 -HCB C56 C55 H551 109.470 3.000 -HCB C56 C55 H552 109.470 3.000 -HCB C56 C55 C17 111.000 3.000 -HCB H551 C55 H552 107.900 3.000 -HCB H551 C55 C17 109.470 3.000 -HCB H552 C55 C17 109.470 3.000 -HCB C55 C17 C54 111.000 3.000 -HCB C55 C17 C18 111.000 3.000 -HCB C55 C17 C16 109.470 3.000 -HCB C54 C17 C18 111.000 3.000 -HCB C54 C17 C16 109.470 3.000 -HCB C18 C17 C16 109.470 3.000 -HCB C17 C54 H543 109.470 3.000 -HCB C17 C54 H542 109.470 3.000 -HCB C17 C54 H541 109.470 3.000 -HCB H543 C54 H542 109.470 3.000 -HCB H543 C54 H541 109.470 3.000 -HCB H542 C54 H541 109.470 3.000 -HCB C17 C18 H18 108.340 3.000 -HCB C17 C18 C60 111.000 3.000 -HCB C17 C18 C19 111.000 3.000 -HCB H18 C18 C60 108.340 3.000 -HCB H18 C18 C19 108.340 3.000 -HCB C60 C18 C19 111.000 3.000 -HCB C18 C60 H601 109.470 3.000 -HCB C18 C60 H602 109.470 3.000 -HCB C18 C60 C61 109.470 3.000 -HCB H601 C60 H602 107.900 3.000 -HCB H601 C60 C61 109.470 3.000 -HCB H602 C60 C61 109.470 3.000 -HCB C60 C61 N62 116.500 3.000 -HCB C60 C61 O63 120.500 3.000 -HCB N62 C61 O63 123.000 3.000 -HCB C61 N62 H622 120.000 3.000 -HCB C61 N62 H621 120.000 3.000 -HCB H622 N62 H621 120.000 3.000 -HCB C18 C19 H19 108.340 3.000 -HCB C18 C19 C1 111.000 3.000 -HCB C18 C19 N24 109.500 3.000 -HCB H19 C19 C1 108.340 3.000 -HCB H19 C19 N24 109.500 3.000 -HCB C1 C19 N24 109.500 3.000 -HCB C19 C1 C20 111.000 3.000 -HCB C19 C1 N21 109.500 3.000 -HCB C19 C1 C2 111.000 3.000 -HCB N21 C1 C2 109.500 3.000 -HCB C20 C1 N21 109.500 3.000 -HCB C20 C1 C2 111.000 3.000 -HCB C1 C20 H203 109.470 3.000 -HCB C1 C20 H202 109.470 3.000 -HCB C1 C20 H201 109.470 3.000 -HCB H203 C20 H202 109.470 3.000 -HCB H203 C20 H201 109.470 3.000 -HCB H202 C20 H201 109.470 3.000 -HCB C19 N24 CO 109.500 3.000 -HCB C19 N24 C16 109.470 3.000 -HCB CO N24 C16 109.500 3.000 -HCB N24 CO N21 90.000 3.000 -HCB N24 CO N22 90.000 3.000 -HCB N24 CO N23 90.000 3.000 -HCB N21 CO N22 90.000 3.000 -HCB N21 CO N23 90.000 3.000 -HCB N22 CO N23 90.000 3.000 -HCB C17 C16 C15 120.000 3.000 -HCB C17 C16 N24 120.000 3.000 -HCB C15 C16 N24 120.000 3.000 -HCB C16 C15 C53 120.000 3.000 -HCB C16 C15 C14 120.000 3.000 -HCB C53 C15 C14 120.000 3.000 -HCB C15 C53 H533 109.470 3.000 -HCB C15 C53 H532 109.470 3.000 -HCB C15 C53 H531 109.470 3.000 -HCB H533 C53 H532 109.470 3.000 -HCB H533 C53 H531 109.470 3.000 -HCB H532 C53 H531 109.470 3.000 -HCB C15 C14 N23 120.000 3.000 -HCB C15 C14 C13 120.000 3.000 -HCB N23 C14 C13 120.000 3.000 -HCB C14 N23 CO 109.500 3.000 -HCB C14 N23 C11 109.470 3.000 -HCB CO N23 C11 109.500 3.000 -HCB C14 C13 H13 108.810 3.000 -HCB C14 C13 C48 109.470 3.000 -HCB C14 C13 C12 109.470 3.000 -HCB H13 C13 C48 108.340 3.000 -HCB H13 C13 C12 108.340 3.000 -HCB C48 C13 C12 111.000 3.000 -HCB C13 C48 H481 109.470 3.000 -HCB C13 C48 H482 109.470 3.000 -HCB C13 C48 C49 111.000 3.000 -HCB H481 C48 H482 107.900 3.000 -HCB H481 C48 C49 109.470 3.000 -HCB H482 C48 C49 109.470 3.000 -HCB C48 C49 H491 109.470 3.000 -HCB C48 C49 H492 109.470 3.000 -HCB C48 C49 C50 109.470 3.000 -HCB H491 C49 H492 107.900 3.000 -HCB H491 C49 C50 109.470 3.000 -HCB H492 C49 C50 109.470 3.000 -HCB C49 C50 N52 116.500 3.000 -HCB C49 C50 O51 120.500 3.000 -HCB N52 C50 O51 123.000 3.000 -HCB C50 N52 H522 120.000 3.000 -HCB C50 N52 H521 120.000 3.000 -HCB H522 N52 H521 120.000 3.000 -HCB C13 C12 C46 111.000 3.000 -HCB C13 C12 C47 111.000 3.000 -HCB C13 C12 C11 109.470 3.000 -HCB C46 C12 C47 111.000 3.000 -HCB C46 C12 C11 109.470 3.000 -HCB C47 C12 C11 109.470 3.000 -HCB C12 C46 H463 109.470 3.000 -HCB C12 C46 H462 109.470 3.000 -HCB C12 C46 H461 109.470 3.000 -HCB H463 C46 H462 109.470 3.000 -HCB H463 C46 H461 109.470 3.000 -HCB H462 C46 H461 109.470 3.000 -HCB C12 C47 H473 109.470 3.000 -HCB C12 C47 H472 109.470 3.000 -HCB C12 C47 H471 109.470 3.000 -HCB H473 C47 H472 109.470 3.000 -HCB H473 C47 H471 109.470 3.000 -HCB H472 C47 H471 109.470 3.000 -HCB C12 C11 C10 120.000 3.000 -HCB C12 C11 N23 120.000 3.000 -HCB C10 C11 N23 120.000 3.000 -HCB C11 C10 H10 120.000 3.000 -HCB C11 C10 C9 120.000 3.000 -HCB H10 C10 C9 120.000 3.000 -HCB C10 C9 N22 120.000 3.000 -HCB C10 C9 C8 120.000 3.000 -HCB N22 C9 C8 120.000 3.000 -HCB C9 N22 CO 109.500 3.000 -HCB C9 N22 C6 109.470 3.000 -HCB CO N22 C6 109.500 3.000 -HCB C9 C8 H8 108.810 3.000 -HCB C9 C8 C41 109.470 3.000 -HCB C9 C8 C7 109.470 3.000 -HCB H8 C8 C41 108.340 3.000 -HCB H8 C8 C7 108.340 3.000 -HCB C41 C8 C7 111.000 3.000 -HCB C8 C41 H411 109.470 3.000 -HCB C8 C41 H412 109.470 3.000 -HCB C8 C41 C42 111.000 3.000 -HCB H411 C41 H412 107.900 3.000 -HCB H411 C41 C42 109.470 3.000 -HCB H412 C41 C42 109.470 3.000 -HCB C41 C42 H421 109.470 3.000 -HCB C41 C42 H422 109.470 3.000 -HCB C41 C42 C43 109.470 3.000 -HCB H421 C42 H422 107.900 3.000 -HCB H421 C42 C43 109.470 3.000 -HCB H422 C42 C43 109.470 3.000 -HCB C42 C43 N45 116.500 3.000 -HCB C42 C43 O44 120.500 3.000 -HCB N45 C43 O44 123.000 3.000 -HCB C43 N45 H452 120.000 3.000 -HCB C43 N45 H451 120.000 3.000 -HCB H452 N45 H451 120.000 3.000 -HCB C8 C7 C36 111.000 3.000 -HCB C8 C7 C37 111.000 3.000 -HCB C8 C7 C6 109.470 3.000 -HCB C36 C7 C37 111.000 3.000 -HCB C36 C7 C6 109.470 3.000 -HCB C37 C7 C6 109.470 3.000 -HCB C7 C36 H363 109.470 3.000 -HCB C7 C36 H362 109.470 3.000 -HCB C7 C36 H361 109.470 3.000 -HCB H363 C36 H362 109.470 3.000 -HCB H363 C36 H361 109.470 3.000 -HCB H362 C36 H361 109.470 3.000 -HCB C7 C37 H371 109.470 3.000 -HCB C7 C37 H372 109.470 3.000 -HCB C7 C37 C38 109.470 3.000 -HCB H371 C37 H372 107.900 3.000 -HCB H371 C37 C38 109.470 3.000 -HCB H372 C37 C38 109.470 3.000 -HCB C37 C38 N40 116.500 3.000 -HCB C37 C38 O39 120.500 3.000 -HCB N40 C38 O39 123.000 3.000 -HCB C38 N40 H402 120.000 3.000 -HCB C38 N40 H401 120.000 3.000 -HCB H402 N40 H401 120.000 3.000 -HCB C7 C6 C5 120.000 3.000 -HCB C7 C6 N22 120.000 3.000 -HCB C5 C6 N22 120.000 3.000 -HCB C6 C5 C35 120.000 3.000 -HCB C6 C5 C4 120.000 3.000 -HCB C35 C5 C4 120.000 3.000 -HCB C5 C35 H353 109.470 3.000 -HCB C5 C35 H352 109.470 3.000 -HCB C5 C35 H351 109.470 3.000 -HCB H353 C35 H352 109.470 3.000 -HCB H353 C35 H351 109.470 3.000 -HCB H352 C35 H351 109.470 3.000 -HCB C5 C4 N21 120.000 3.000 -HCB C5 C4 C3 120.000 3.000 -HCB N21 C4 C3 120.000 3.000 -HCB C4 N21 CO 109.500 3.000 -HCB C4 N21 C1 109.500 3.000 -HCB CO N21 C1 109.500 3.000 -HCB C4 C3 H3 108.810 3.000 -HCB C4 C3 C30 109.470 3.000 -HCB C4 C3 C2 109.470 3.000 -HCB H3 C3 C30 108.340 3.000 -HCB H3 C3 C2 108.340 3.000 -HCB C30 C3 C2 111.000 3.000 -HCB C3 C30 H301 109.470 3.000 -HCB C3 C30 H302 109.470 3.000 -HCB C3 C30 C31 111.000 3.000 -HCB H301 C30 H302 107.900 3.000 -HCB H301 C30 C31 109.470 3.000 -HCB H302 C30 C31 109.470 3.000 -HCB C30 C31 H311 109.470 3.000 -HCB C30 C31 H312 109.470 3.000 -HCB C30 C31 C32 109.470 3.000 -HCB H311 C31 H312 107.900 3.000 -HCB H311 C31 C32 109.470 3.000 -HCB H312 C31 C32 109.470 3.000 -HCB C31 C32 N33 116.500 3.000 -HCB C31 C32 O34 120.500 3.000 -HCB N33 C32 O34 123.000 3.000 -HCB C32 N33 H332 120.000 3.000 -HCB C32 N33 H331 120.000 3.000 -HCB H332 N33 H331 120.000 3.000 -HCB C3 C2 C25 111.000 3.000 -HCB C3 C2 C26 111.000 3.000 -HCB C3 C2 C1 111.000 3.000 -HCB C25 C2 C26 111.000 3.000 -HCB C25 C2 C1 111.000 3.000 -HCB C26 C2 C1 111.000 3.000 -HCB C2 C25 H253 109.470 3.000 -HCB C2 C25 H252 109.470 3.000 -HCB C2 C25 H251 109.470 3.000 -HCB H253 C25 H252 109.470 3.000 -HCB H253 C25 H251 109.470 3.000 -HCB H252 C25 H251 109.470 3.000 -HCB C2 C26 H261 109.470 3.000 -HCB C2 C26 H262 109.470 3.000 -HCB C2 C26 C27 109.470 3.000 -HCB H261 C26 H262 107.900 3.000 -HCB H261 C26 C27 109.470 3.000 -HCB H262 C26 C27 109.470 3.000 -HCB C26 C27 O28 120.500 3.000 -HCB C26 C27 N29 116.500 3.000 -HCB O28 C27 N29 123.000 3.000 -HCB C27 N29 H292 120.000 3.000 -HCB C27 N29 H291 120.000 3.000 -HCB H292 N29 H291 120.000 3.000 +HCB CO N21 C1 125.9360 5.0 +HCB CO N21 C4 125.9360 5.0 +HCB CO N22 C6 125.6290 5.0 +HCB CO N22 C9 125.6290 5.0 +HCB CO N23 C11 125.6290 5.0 +HCB CO N23 C14 125.6290 5.0 +HCB CO N24 C16 125.9360 5.0 +HCB CO N24 C19 125.9360 5.0 +HCB C1 N21 C4 108.128 3.00 +HCB C6 N22 C9 108.742 1.50 +HCB C11 N23 C14 108.742 1.50 +HCB C16 N24 C19 108.128 3.00 +HCB N21 C1 C20 110.055 3.00 +HCB N21 C1 C2 104.755 3.00 +HCB N21 C1 C19 108.813 3.00 +HCB C20 C1 C2 113.530 3.00 +HCB C20 C1 C19 111.229 3.00 +HCB C2 C1 C19 114.334 3.00 +HCB C1 C20 H201 109.484 1.50 +HCB C1 C20 H202 109.484 1.50 +HCB C1 C20 H203 109.484 1.50 +HCB H201 C20 H202 109.496 2.13 +HCB H201 C20 H203 109.496 2.13 +HCB H202 C20 H203 109.496 2.13 +HCB C1 C2 C25 113.530 3.00 +HCB C1 C2 C26 113.530 3.00 +HCB C1 C2 C3 104.595 3.00 +HCB C25 C2 C26 110.191 1.50 +HCB C25 C2 C3 114.132 1.50 +HCB C26 C2 C3 107.144 1.50 +HCB C2 C25 H251 109.469 1.50 +HCB C2 C25 H252 109.469 1.50 +HCB C2 C25 H253 109.469 1.50 +HCB H251 C25 H252 109.332 1.58 +HCB H251 C25 H253 109.332 1.58 +HCB H252 C25 H253 109.332 1.58 +HCB C2 C26 C27 115.051 1.50 +HCB C2 C26 H261 108.507 1.50 +HCB C2 C26 H262 108.507 1.50 +HCB C27 C26 H261 108.462 1.50 +HCB C27 C26 H262 108.462 1.50 +HCB H261 C26 H262 107.490 1.50 +HCB C26 C27 O28 121.175 2.80 +HCB C26 C27 N29 116.762 3.00 +HCB O28 C27 N29 122.063 1.50 +HCB C27 N29 H291 119.975 1.50 +HCB C27 N29 H292 119.975 1.50 +HCB H291 N29 H292 120.050 3.00 +HCB C2 C3 C30 118.950 1.50 +HCB C2 C3 C4 103.889 3.00 +HCB C2 C3 H3 108.277 1.50 +HCB C30 C3 C4 111.549 3.00 +HCB C30 C3 H3 109.515 1.50 +HCB C4 C3 H3 111.033 3.00 +HCB C3 C30 C31 114.209 3.00 +HCB C3 C30 H301 108.813 1.50 +HCB C3 C30 H302 108.813 1.50 +HCB C31 C30 H301 108.703 1.50 +HCB C31 C30 H302 108.703 1.50 +HCB H301 C30 H302 107.711 1.50 +HCB C30 C31 C32 113.468 3.00 +HCB C30 C31 H311 108.869 1.50 +HCB C30 C31 H312 108.869 1.50 +HCB C32 C31 H311 108.867 1.50 +HCB C32 C31 H312 108.867 1.50 +HCB H311 C31 H312 107.930 1.50 +HCB C31 C32 O34 120.409 1.50 +HCB C31 C32 N33 117.063 2.62 +HCB O34 C32 N33 122.527 1.50 +HCB C32 N33 H331 119.917 2.87 +HCB C32 N33 H332 119.917 2.87 +HCB H331 N33 H332 120.165 3.00 +HCB N21 C4 C3 112.289 2.95 +HCB N21 C4 C5 123.194 3.00 +HCB C3 C4 C5 124.518 3.00 +HCB C4 C5 C35 118.925 1.50 +HCB C4 C5 C6 122.150 3.00 +HCB C35 C5 C6 118.925 1.50 +HCB C5 C35 H351 109.470 1.50 +HCB C5 C35 H352 109.470 1.50 +HCB C5 C35 H353 109.470 1.50 +HCB H351 C35 H352 109.470 1.50 +HCB H351 C35 H353 109.470 1.50 +HCB H352 C35 H353 109.470 1.50 +HCB N22 C6 C5 123.098 1.50 +HCB N22 C6 C7 112.181 1.50 +HCB C5 C6 C7 124.721 3.00 +HCB C6 C7 C36 110.864 1.70 +HCB C6 C7 C37 111.549 3.00 +HCB C6 C7 C8 103.889 3.00 +HCB C36 C7 C37 110.778 1.50 +HCB C36 C7 C8 111.605 1.50 +HCB C37 C7 C8 106.147 3.00 +HCB C7 C36 H361 109.463 1.50 +HCB C7 C36 H362 109.463 1.50 +HCB C7 C36 H363 109.463 1.50 +HCB H361 C36 H362 109.332 1.58 +HCB H361 C36 H363 109.332 1.58 +HCB H362 C36 H363 109.332 1.58 +HCB C7 C37 C38 115.438 2.39 +HCB C7 C37 H371 108.418 1.50 +HCB C7 C37 H372 108.418 1.50 +HCB C38 C37 H371 108.462 1.50 +HCB C38 C37 H372 108.462 1.50 +HCB H371 C37 H372 107.490 1.50 +HCB C37 C38 O39 121.175 2.80 +HCB C37 C38 N40 116.762 3.00 +HCB O39 C38 N40 122.063 1.50 +HCB C38 N40 H401 119.975 1.50 +HCB C38 N40 H402 119.975 1.50 +HCB H401 N40 H402 120.050 3.00 +HCB C7 C8 C41 114.479 1.67 +HCB C7 C8 C9 103.889 3.00 +HCB C7 C8 H8 110.439 1.50 +HCB C41 C8 C9 111.549 3.00 +HCB C41 C8 H8 109.515 1.50 +HCB C9 C8 H8 111.033 3.00 +HCB C8 C41 C42 114.209 3.00 +HCB C8 C41 H411 108.813 1.50 +HCB C8 C41 H412 108.813 1.50 +HCB C42 C41 H411 108.703 1.50 +HCB C42 C41 H412 108.703 1.50 +HCB H411 C41 H412 107.711 1.50 +HCB C41 C42 C43 113.468 3.00 +HCB C41 C42 H421 108.869 1.50 +HCB C41 C42 H422 108.869 1.50 +HCB C43 C42 H421 108.867 1.50 +HCB C43 C42 H422 108.867 1.50 +HCB H421 C42 H422 107.930 1.50 +HCB C42 C43 O44 120.409 1.50 +HCB C42 C43 N45 117.063 2.62 +HCB O44 C43 N45 122.527 1.50 +HCB C43 N45 H451 119.917 2.87 +HCB C43 N45 H452 119.917 2.87 +HCB H451 N45 H452 120.165 3.00 +HCB N22 C9 C8 113.183 1.78 +HCB N22 C9 C10 123.425 3.00 +HCB C8 C9 C10 123.392 3.00 +HCB C9 C10 C11 124.283 3.00 +HCB C9 C10 H10 117.859 2.75 +HCB C11 C10 H10 117.859 2.75 +HCB N23 C11 C10 123.534 3.00 +HCB N23 C11 C12 113.814 1.50 +HCB C10 C11 C12 122.652 2.57 +HCB C11 C12 C46 110.864 1.70 +HCB C11 C12 C47 110.864 1.70 +HCB C11 C12 C13 103.889 3.00 +HCB C46 C12 C47 109.315 1.50 +HCB C46 C12 C13 112.404 3.00 +HCB C47 C12 C13 112.404 3.00 +HCB C12 C46 H461 109.464 1.50 +HCB C12 C46 H462 109.464 1.50 +HCB C12 C46 H463 109.464 1.50 +HCB H461 C46 H462 109.332 1.58 +HCB H461 C46 H463 109.332 1.58 +HCB H462 C46 H463 109.332 1.58 +HCB C12 C47 H471 109.464 1.50 +HCB C12 C47 H472 109.464 1.50 +HCB C12 C47 H473 109.464 1.50 +HCB H471 C47 H472 109.332 1.58 +HCB H471 C47 H473 109.332 1.58 +HCB H472 C47 H473 109.332 1.58 +HCB C12 C13 C48 115.886 3.00 +HCB C12 C13 C14 103.889 3.00 +HCB C12 C13 H13 110.273 1.50 +HCB C48 C13 C14 111.549 3.00 +HCB C48 C13 H13 109.515 1.50 +HCB C14 C13 H13 111.033 3.00 +HCB C13 C48 C49 114.209 3.00 +HCB C13 C48 H481 108.813 1.50 +HCB C13 C48 H482 108.813 1.50 +HCB C49 C48 H481 108.703 1.50 +HCB C49 C48 H482 108.703 1.50 +HCB H481 C48 H482 107.711 1.50 +HCB C48 C49 C50 113.468 3.00 +HCB C48 C49 H491 108.869 1.50 +HCB C48 C49 H492 108.869 1.50 +HCB C50 C49 H491 108.867 1.50 +HCB C50 C49 H492 108.867 1.50 +HCB H491 C49 H492 107.930 1.50 +HCB C49 C50 O51 120.409 1.50 +HCB C49 C50 N52 117.063 2.62 +HCB O51 C50 N52 122.527 1.50 +HCB C50 N52 H521 119.917 2.87 +HCB C50 N52 H522 119.917 2.87 +HCB H521 N52 H522 120.165 3.00 +HCB N23 C14 C13 111.833 1.78 +HCB N23 C14 C15 123.272 1.50 +HCB C13 C14 C15 124.895 3.00 +HCB C14 C15 C53 118.925 1.50 +HCB C14 C15 C16 122.150 3.00 +HCB C53 C15 C16 118.925 1.50 +HCB C15 C53 H531 109.470 1.50 +HCB C15 C53 H532 109.470 1.50 +HCB C15 C53 H533 109.470 1.50 +HCB H531 C53 H532 109.470 1.50 +HCB H531 C53 H533 109.470 1.50 +HCB H532 C53 H533 109.470 1.50 +HCB N24 C16 C15 123.194 3.00 +HCB N24 C16 C17 112.289 2.95 +HCB C15 C16 C17 124.518 3.00 +HCB C16 C17 C54 110.864 1.70 +HCB C16 C17 C55 111.549 3.00 +HCB C16 C17 C18 103.889 3.00 +HCB C54 C17 C55 109.774 1.50 +HCB C54 C17 C18 111.996 1.50 +HCB C55 C17 C18 110.822 1.50 +HCB C17 C54 H541 109.463 1.50 +HCB C17 C54 H542 109.463 1.50 +HCB C17 C54 H543 109.463 1.50 +HCB H541 C54 H542 109.332 1.58 +HCB H541 C54 H543 109.332 1.58 +HCB H542 C54 H543 109.332 1.58 +HCB C17 C55 C56 115.629 1.50 +HCB C17 C55 H551 108.531 1.50 +HCB C17 C55 H552 108.531 1.50 +HCB C56 C55 H551 108.376 1.50 +HCB C56 C55 H552 108.376 1.50 +HCB H551 C55 H552 107.571 1.50 +HCB C55 C56 C57 113.194 3.00 +HCB C55 C56 H561 109.494 1.50 +HCB C55 C56 H562 109.494 1.50 +HCB C57 C56 H561 109.407 1.50 +HCB C57 C56 H562 109.407 1.50 +HCB H561 C56 H562 107.930 1.50 +HCB C56 C57 O58 121.526 2.07 +HCB C56 C57 N59 116.443 2.17 +HCB O58 C57 N59 122.032 1.50 +HCB C57 N59 C1P 123.276 3.00 +HCB C57 N59 H59 118.025 3.00 +HCB C1P N59 H59 118.699 1.50 +HCB C17 C18 C60 115.816 1.50 +HCB C17 C18 C19 104.595 3.00 +HCB C17 C18 H18 107.985 1.50 +HCB C60 C18 C19 114.226 3.00 +HCB C60 C18 H18 108.011 1.50 +HCB C19 C18 H18 107.700 2.40 +HCB C18 C60 C61 112.782 3.00 +HCB C18 C60 H601 108.983 1.50 +HCB C18 C60 H602 108.983 1.50 +HCB C61 C60 H601 108.950 1.50 +HCB C61 C60 H602 108.950 1.50 +HCB H601 C60 H602 107.658 1.50 +HCB C60 C61 O63 120.779 1.50 +HCB C60 C61 N62 116.858 1.50 +HCB O63 C61 N62 122.364 1.50 +HCB C61 N62 H621 119.975 1.50 +HCB C61 N62 H622 119.975 1.50 +HCB H621 N62 H622 120.050 3.00 +HCB N24 C19 C1 108.813 3.00 +HCB N24 C19 C18 104.755 3.00 +HCB N24 C19 H19 110.121 1.50 +HCB C1 C19 C18 114.334 3.00 +HCB C1 C19 H19 108.123 1.50 +HCB C18 C19 H19 110.152 2.22 +HCB N59 C1P C2P 112.555 3.00 +HCB N59 C1P H1P1 108.796 1.50 +HCB N59 C1P H1P2 108.796 1.50 +HCB C2P C1P H1P1 108.903 1.50 +HCB C2P C1P H1P2 108.903 1.50 +HCB H1P1 C1P H1P2 108.043 1.50 +HCB C1P C2P C3P 112.612 3.00 +HCB C1P C2P O3 108.543 3.00 +HCB C1P C2P H2P 108.403 3.00 +HCB C3P C2P O3 109.010 1.50 +HCB C3P C2P H2P 109.577 1.50 +HCB O3 C2P H2P 109.940 1.50 +HCB C2P C3P H3P1 109.477 1.50 +HCB C2P C3P H3P2 109.477 1.50 +HCB C2P C3P H3P3 109.477 1.50 +HCB H3P1 C3P H3P2 109.425 1.50 +HCB H3P1 C3P H3P3 109.425 1.50 +HCB H3P2 C3P H3P3 109.425 1.50 +HCB C2P O3 P 120.743 1.50 +HCB O3 P O4 108.942 3.00 +HCB O3 P O5 108.942 3.00 +HCB O3 P O2 99.698 1.50 +HCB O4 P O5 118.304 1.50 +HCB O4 P O2 109.493 3.00 +HCB O5 P O2 109.493 3.00 +HCB P O2 C3R 121.082 1.50 +HCB O2 C3R C2R 111.755 2.80 +HCB O2 C3R C4R 109.279 2.42 +HCB O2 C3R H3R 110.576 1.50 +HCB C2R C3R C4R 102.511 1.50 +HCB C2R C3R H3R 110.368 2.92 +HCB C4R C3R H3R 110.726 2.46 +HCB C3R C2R O7R 112.059 3.00 +HCB C3R C2R C1R 101.348 1.50 +HCB C3R C2R H2R 110.368 2.92 +HCB O7R C2R C1R 110.814 3.00 +HCB O7R C2R H2R 110.904 1.50 +HCB C1R C2R H2R 110.342 1.91 +HCB C2R O7R H7R 109.217 3.00 +HCB C2R C1R O6R 106.114 1.65 +HCB C2R C1R N1B 113.836 2.21 +HCB C2R C1R H1R 109.222 1.50 +HCB O6R C1R N1B 108.593 1.50 +HCB O6R C1R H1R 109.833 2.53 +HCB N1B C1R H1R 109.130 1.50 +HCB C1R O6R C4R 109.502 2.85 +HCB C3R C4R O6R 105.543 1.50 +HCB C3R C4R C5R 114.817 2.32 +HCB C3R C4R H4R 109.150 1.50 +HCB O6R C4R C5R 109.116 1.52 +HCB O6R C4R H4R 109.120 1.50 +HCB C5R C4R H4R 108.980 1.50 +HCB C4R C5R O8R 111.425 3.00 +HCB C4R C5R H5R1 109.295 2.17 +HCB C4R C5R H5R2 109.295 2.17 +HCB O8R C5R H5R1 109.289 1.50 +HCB O8R C5R H5R2 109.289 1.50 +HCB H5R1 C5R H5R2 108.243 3.00 +HCB C5R O8R H8R 109.004 3.00 +HCB C1R N1B C8B 126.742 3.00 +HCB C1R N1B C2B 126.845 3.00 +HCB C8B N1B C2B 106.414 1.50 +HCB N1B C8B C9B 106.420 1.50 +HCB N1B C8B C7B 132.120 1.74 +HCB C9B C8B C7B 121.460 1.50 +HCB N1B C2B N3B 112.636 1.50 +HCB N1B C2B H2B 122.941 3.00 +HCB N3B C2B H2B 124.423 1.50 +HCB C2B N3B C9B 105.259 1.50 +HCB C8B C9B N3B 109.271 3.00 +HCB C8B C9B C4B 120.149 1.50 +HCB N3B C9B C4B 130.580 3.00 +HCB C9B C4B C5B 117.822 1.50 +HCB C9B C4B H4B 120.886 1.50 +HCB C5B C4B H4B 121.293 1.50 +HCB C4B C5B O5M 120.224 3.00 +HCB C4B C5B C6B 121.476 1.50 +HCB O5M C5B C6B 118.300 3.00 +HCB C5B O5M H5M 109.369 1.50 +HCB C5B C6B C7B 121.153 1.50 +HCB C5B C6B H6B 119.311 1.50 +HCB C7B C6B H6B 119.536 1.50 +HCB C8B C7B C6B 117.941 1.50 +HCB C8B C7B H7B 121.330 1.50 +HCB C6B C7B H7B 120.729 1.50 +HCB N21 CO N23 165.51 10.31 +HCB N21 CO N24 89.12 6.27 +HCB N21 CO N22 89.12 6.27 +HCB N23 CO N24 89.12 6.27 +HCB N23 CO N22 89.12 6.27 +HCB N24 CO N22 165.51 10.31 loop_ _chem_comp_tor.comp_id @@ -944,97 +1124,93 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HCB var_1 O5 P O2 C3R -56.581 20.000 1 -HCB var_2 P O2 C3R C4R -128.582 20.000 1 -HCB var_3 O2 C3R C2R C1R 118.630 20.000 3 -HCB var_4 O2 C3R C4R O6R -142.508 20.000 3 -HCB var_5 C3R C4R C5R O8R 179.614 20.000 3 -HCB var_6 C4R C5R O8R H8R -174.986 20.000 1 -HCB var_7 C3R C4R O6R C1R 40.347 20.000 1 -HCB var_8 C4R O6R C1R C2R -40.424 20.000 1 -HCB var_9 O6R C1R N1B C2B -16.652 20.000 1 -HCB CONST_1 C1R N1B C8B C7B 0.000 0.000 0 -HCB CONST_2 C1R N1B C2B N3B 180.000 0.000 0 -HCB CONST_3 N1B C2B N3B C9B 0.000 0.000 0 -HCB CONST_4 C2B N3B C9B C4B 180.000 0.000 0 -HCB CONST_5 N3B C9B C4B C5B 180.000 0.000 0 -HCB CONST_6 C9B C4B C5B C6B 0.000 0.000 0 -HCB var_10 C4B C5B O5M H5M 90.021 20.000 1 -HCB CONST_7 C4B C5B C6B C7B 0.000 0.000 0 -HCB CONST_8 C5B C6B C7B C8B 0.000 0.000 0 -HCB CONST_9 C6B C7B C8B N1B 180.000 0.000 0 -HCB CONST_10 C7B C8B C9B N3B 180.000 0.000 0 -HCB var_11 O6R C1R C2R O7R 142.645 20.000 3 -HCB var_12 C1R C2R O7R H7R 65.306 20.000 1 -HCB var_13 O5 P O3 C2P 56.671 20.000 1 -HCB var_14 P O3 C2P C1P 126.990 20.000 1 -HCB var_15 O3 C2P C3P H3P1 60.010 20.000 3 -HCB var_16 O3 C2P C1P N59 -65.140 20.000 3 -HCB var_17 C2P C1P N59 C57 -174.951 20.000 3 -HCB CONST_11 C1P N59 C57 C56 180.000 0.000 0 -HCB var_18 N59 C57 C56 C55 -151.718 20.000 3 -HCB var_19 C57 C56 C55 C17 -174.969 20.000 3 -HCB var_20 C56 C55 C17 C16 67.164 20.000 1 -HCB var_21 C55 C17 C54 H541 63.723 20.000 1 -HCB var_22 C55 C17 C18 C19 -114.986 20.000 1 -HCB var_23 C17 C18 C60 C61 -66.602 20.000 3 -HCB var_24 C18 C60 C61 O63 -3.530 20.000 3 -HCB CONST_12 C60 C61 N62 H621 0.000 0.000 0 -HCB var_25 C17 C18 C19 N24 23.121 20.000 3 -HCB var_26 C18 C19 C1 C20 -46.511 20.000 1 -HCB var_27 C19 C1 C2 C3 179.969 20.000 1 -HCB var_28 C19 C1 C20 H201 -36.758 20.000 1 -HCB var_29 C18 C19 N24 CO 155.760 20.000 1 -HCB var_30 C19 N24 C16 C17 48.525 20.000 1 -HCB var_31 C19 N24 CO N21 -9.537 20.000 1 -HCB var_32 N24 CO N21 C4 -156.187 20.000 1 -HCB var_33 N24 CO N22 C9 -103.573 20.000 1 -HCB var_34 N24 CO N23 C14 3.575 20.000 1 -HCB var_35 C55 C17 C16 C15 -112.160 20.000 1 -HCB var_36 C17 C16 C15 C14 -165.619 20.000 1 -HCB var_37 C16 C15 C53 H531 94.960 20.000 1 -HCB var_38 C16 C15 C14 C13 172.395 20.000 1 -HCB var_39 C15 C14 N23 CO 9.517 20.000 1 -HCB var_40 C14 N23 C11 C12 -34.884 20.000 1 -HCB var_41 C15 C14 C13 C12 173.160 20.000 3 -HCB var_42 C14 C13 C48 C49 44.255 20.000 3 -HCB var_43 C13 C48 C49 C50 179.392 20.000 3 -HCB var_44 C48 C49 C50 O51 -5.050 20.000 3 -HCB CONST_13 C49 C50 N52 H521 0.000 0.000 0 -HCB var_45 C14 C13 C12 C11 -13.325 20.000 1 -HCB var_46 C13 C12 C46 H461 167.601 20.000 1 -HCB var_47 C13 C12 C47 H471 -53.613 20.000 1 -HCB var_48 C13 C12 C11 C10 -148.154 20.000 1 -HCB var_49 C12 C11 C10 C9 -170.509 20.000 1 -HCB var_50 C11 C10 C9 C8 -175.692 20.000 1 -HCB var_51 C10 C9 N22 CO -19.680 20.000 1 -HCB var_52 C9 N22 C6 C7 36.050 20.000 1 -HCB var_53 C10 C9 C8 C7 -154.454 20.000 3 -HCB var_54 C9 C8 C41 C42 -72.139 20.000 3 -HCB var_55 C8 C41 C42 C43 -179.979 20.000 3 -HCB var_56 C41 C42 C43 O44 -0.009 20.000 3 -HCB CONST_14 C42 C43 N45 H451 0.000 0.000 0 -HCB var_57 C9 C8 C7 C6 -3.214 20.000 1 -HCB var_58 C8 C7 C36 H361 174.463 20.000 1 -HCB var_59 C8 C7 C37 C38 56.462 20.000 1 -HCB var_60 C7 C37 C38 O39 4.078 20.000 3 -HCB CONST_15 C37 C38 N40 H401 0.000 0.000 0 -HCB var_61 C8 C7 C6 C5 156.810 20.000 1 -HCB var_62 C7 C6 C5 C4 173.600 20.000 1 -HCB var_63 C6 C5 C35 H351 67.325 20.000 1 -HCB var_64 C6 C5 C4 C3 -169.847 20.000 1 -HCB var_65 C5 C4 N21 CO 6.278 20.000 1 -HCB var_66 C4 N21 C1 C19 168.126 20.000 1 -HCB var_67 C5 C4 C3 C2 167.019 20.000 3 -HCB var_68 C4 C3 C30 C31 -78.633 20.000 3 -HCB var_69 C3 C30 C31 C32 -152.919 20.000 3 -HCB var_70 C30 C31 C32 O34 0.067 20.000 3 -HCB CONST_16 C31 C32 N33 H331 0.000 0.000 0 -HCB var_71 C4 C3 C2 C26 104.501 20.000 1 -HCB var_72 C3 C2 C25 H251 156.758 20.000 1 -HCB var_73 C3 C2 C26 C27 62.183 20.000 1 -HCB var_74 C2 C26 C27 N29 174.362 20.000 3 -HCB CONST_17 C26 C27 N29 H291 0.000 0.000 0 +HCB sp2_sp2_1 C5 C4 N21 C1 180.000 5.0 1 +HCB sp2_sp3_1 C4 N21 C1 C20 120.000 20.0 6 +HCB sp3_sp3_1 C2 C3 C30 C31 180.000 10.0 3 +HCB sp2_sp3_2 C5 C4 C3 C30 -60.000 20.0 6 +HCB sp3_sp3_2 C3 C30 C31 C32 180.000 10.0 3 +HCB sp2_sp3_3 O34 C32 C31 C30 120.000 20.0 6 +HCB sp2_sp2_2 C31 C32 N33 H331 180.000 5.0 2 +HCB sp2_sp2_3 N21 C4 C5 C35 180.000 5.0 2 +HCB sp2_sp3_4 C4 C5 C35 H351 0.000 20.0 6 +HCB sp2_sp2_4 C35 C5 C6 N22 0.000 5.0 2 +HCB sp2_sp2_5 C5 C6 N22 C9 180.000 5.0 1 +HCB sp2_sp2_6 C10 C9 N22 C6 180.000 5.0 1 +HCB sp2_sp3_5 C5 C6 C7 C36 -60.000 20.0 6 +HCB sp3_sp3_3 H361 C36 C7 C37 -60.000 10.0 3 +HCB sp3_sp3_4 C38 C37 C7 C36 -60.000 10.0 3 +HCB sp3_sp3_5 C36 C7 C8 C41 60.000 10.0 3 +HCB sp2_sp3_6 O39 C38 C37 C7 120.000 20.0 6 +HCB sp2_sp2_7 C37 C38 N40 H401 180.000 5.0 2 +HCB sp3_sp3_6 C42 C41 C8 C7 180.000 10.0 3 +HCB sp2_sp3_7 C10 C9 C8 C41 -60.000 20.0 6 +HCB sp3_sp3_7 C8 C41 C42 C43 180.000 10.0 3 +HCB sp2_sp2_8 C10 C11 N23 C14 180.000 5.0 1 +HCB sp2_sp2_9 C15 C14 N23 C11 180.000 5.0 1 +HCB sp2_sp3_8 O44 C43 C42 C41 120.000 20.0 6 +HCB sp2_sp2_10 C42 C43 N45 H451 180.000 5.0 2 +HCB sp2_sp2_11 C11 C10 C9 N22 0.000 5.0 2 +HCB sp2_sp2_12 C9 C10 C11 N23 0.000 5.0 2 +HCB sp2_sp3_9 C10 C11 C12 C46 60.000 20.0 6 +HCB sp3_sp3_8 C47 C12 C46 H461 -60.000 10.0 3 +HCB sp3_sp3_9 C46 C12 C47 H471 -60.000 10.0 3 +HCB sp3_sp3_10 C46 C12 C13 C48 60.000 10.0 3 +HCB sp2_sp2_13 C15 C16 N24 C19 180.000 5.0 1 +HCB sp2_sp3_10 C16 N24 C19 C1 120.000 20.0 6 +HCB sp3_sp3_11 C12 C13 C48 C49 180.000 10.0 3 +HCB sp2_sp3_11 C15 C14 C13 C48 -60.000 20.0 6 +HCB sp3_sp3_12 C13 C48 C49 C50 180.000 10.0 3 +HCB sp2_sp3_12 O51 C50 C49 C48 120.000 20.0 6 +HCB sp2_sp2_14 C49 C50 N52 H521 180.000 5.0 2 +HCB sp2_sp2_15 N23 C14 C15 C53 180.000 5.0 2 +HCB sp2_sp3_13 C14 C15 C53 H531 0.000 20.0 6 +HCB sp2_sp2_16 C53 C15 C16 N24 0.000 5.0 2 +HCB sp2_sp3_14 C15 C16 C17 C54 -60.000 20.0 6 +HCB sp3_sp3_13 N21 C1 C20 H201 180.000 10.0 3 +HCB sp3_sp3_14 C20 C1 C2 C25 -60.000 10.0 3 +HCB sp3_sp3_15 C20 C1 C19 N24 60.000 10.0 3 +HCB sp3_sp3_16 C55 C17 C54 H541 60.000 10.0 3 +HCB sp3_sp3_17 C54 C17 C55 C56 60.000 10.0 3 +HCB sp3_sp3_18 C54 C17 C18 C60 60.000 10.0 3 +HCB sp3_sp3_19 C17 C55 C56 C57 180.000 10.0 3 +HCB sp2_sp3_15 O58 C57 C56 C55 120.000 20.0 6 +HCB sp2_sp2_17 C56 C57 N59 C1P 180.000 5.0 2 +HCB sp2_sp3_16 C57 N59 C1P C2P 120.000 20.0 6 +HCB sp3_sp3_20 C17 C18 C60 C61 180.000 10.0 3 +HCB sp3_sp3_21 C60 C18 C19 N24 180.000 10.0 3 +HCB sp2_sp3_17 O63 C61 C60 C18 120.000 20.0 6 +HCB sp2_sp2_18 C60 C61 N62 H621 180.000 5.0 2 +HCB sp3_sp3_22 N59 C1P C2P C3P 180.000 10.0 3 +HCB sp3_sp3_23 C1P C2P C3P H3P1 180.000 10.0 3 +HCB sp3_sp3_24 C1P C2P O3 P 180.000 10.0 3 +HCB sp3_sp3_25 C2P O3 P O4 -60.000 10.0 3 +HCB sp3_sp3_26 C3R O2 P O3 -60.000 10.0 3 +HCB sp3_sp3_27 C25 C2 C3 C30 60.000 10.0 3 +HCB sp3_sp3_28 C26 C2 C25 H251 60.000 10.0 3 +HCB sp3_sp3_29 C25 C2 C26 C27 60.000 10.0 3 +HCB sp3_sp3_30 C2R C3R O2 P 180.000 10.0 3 +HCB sp3_sp3_31 O7R C2R C3R O2 60.000 10.0 3 +HCB sp3_sp3_32 O2 C3R C4R C5R 180.000 10.0 3 +HCB sp3_sp3_33 C3R C2R O7R H7R 180.000 10.0 3 +HCB sp3_sp3_34 O6R C1R C2R O7R 60.000 10.0 3 +HCB sp3_sp3_35 C2R C1R O6R C4R 60.000 10.0 3 +HCB sp2_sp3_18 C8B N1B C1R C2R 150.000 20.0 6 +HCB sp3_sp3_36 C5R C4R O6R C1R 180.000 10.0 3 +HCB sp3_sp3_37 C3R C4R C5R O8R 180.000 10.0 3 +HCB sp3_sp3_38 C4R C5R O8R H8R 180.000 10.0 3 +HCB const_0 C9B C8B N1B C1R 180.000 0.0 1 +HCB const_1 N3B C2B N1B C1R 180.000 0.0 1 +HCB const_2 N1B C8B C9B N3B 0.000 0.0 1 +HCB const_3 C6B C7B C8B N1B 180.000 0.0 1 +HCB const_4 N1B C2B N3B C9B 0.000 0.0 1 +HCB const_5 C8B C9B N3B C2B 0.000 0.0 1 +HCB const_6 C5B C4B C9B C8B 0.000 0.0 1 +HCB const_7 C9B C4B C5B O5M 180.000 0.0 1 +HCB sp2_sp2_19 C4B C5B O5M H5M 180.000 5.0 2 +HCB const_8 O5M C5B C6B C7B 180.000 0.0 1 +HCB const_9 C5B C6B C7B C8B 0.000 0.0 1 +HCB sp2_sp3_19 O28 C27 C26 C2 120.000 20.0 6 +HCB sp2_sp2_20 C26 C27 N29 H291 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -1044,150 +1220,207 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -HCB chir_01 N21 CO C1 C4 positiv -HCB chir_02 N22 CO C6 C9 negativ -HCB chir_03 N23 CO C11 C14 positiv -HCB chir_04 N24 CO C16 C19 negativ -HCB chir_05 C1 N21 C20 C2 positiv -HCB chir_06 C2 C1 C25 C26 negativ -HCB chir_07 C3 C2 C30 C4 positiv -HCB chir_08 C7 C6 C36 C37 negativ -HCB chir_09 C8 C7 C41 C9 positiv -HCB chir_10 C12 C11 C46 C47 negativ -HCB chir_11 C13 C12 C48 C14 positiv -HCB chir_12 C17 C16 C54 C55 positiv -HCB chir_13 C18 C17 C60 C19 negativ -HCB chir_14 C19 N24 C1 C18 negativ -HCB chir_15 C2P C1P C3P O3 negativ -HCB chir_16 C3R O2 C2R C4R negativ -HCB chir_17 C2R C3R O7R C1R negativ -HCB chir_18 C1R C2R O6R N1B positiv -HCB chir_19 C4R C3R O6R C5R positiv +HCB chir_1 C1 N21 C19 C2 negative +HCB chir_2 C2 C1 C3 C26 positive +HCB chir_3 C3 C4 C2 C30 positive +HCB chir_4 C7 C6 C8 C37 positive +HCB chir_5 C8 C9 C7 C41 positive +HCB chir_6 C12 C11 C13 C46 both +HCB chir_7 C13 C14 C12 C48 positive +HCB chir_8 C17 C16 C18 C55 negative +HCB chir_9 C18 C19 C17 C60 negative +HCB chir_10 C19 N24 C1 C18 negative +HCB chir_11 C2P O3 C1P C3P negative +HCB chir_12 P O2 O3 O4 both +HCB chir_13 C3R O2 C4R C2R positive +HCB chir_14 C2R O7R C1R C3R negative +HCB chir_15 C1R O6R N1B C2R positive +HCB chir_16 C4R O6R C3R C5R negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HCB plan-1 C27 0.020 -HCB plan-1 C26 0.020 -HCB plan-1 O28 0.020 -HCB plan-1 N29 0.020 -HCB plan-1 H292 0.020 -HCB plan-1 H291 0.020 -HCB plan-2 N29 0.020 -HCB plan-2 C27 0.020 -HCB plan-2 H291 0.020 -HCB plan-2 H292 0.020 -HCB plan-3 C32 0.020 -HCB plan-3 C31 0.020 -HCB plan-3 O34 0.020 -HCB plan-3 N33 0.020 -HCB plan-3 H332 0.020 -HCB plan-3 H331 0.020 -HCB plan-4 N33 0.020 -HCB plan-4 C32 0.020 -HCB plan-4 H331 0.020 -HCB plan-4 H332 0.020 -HCB plan-5 C4 0.020 -HCB plan-5 N21 0.020 -HCB plan-5 C3 0.020 -HCB plan-5 C5 0.020 -HCB plan-6 C5 0.020 -HCB plan-6 C4 0.020 -HCB plan-6 C35 0.020 -HCB plan-6 C6 0.020 -HCB plan-7 C6 0.020 -HCB plan-7 N22 0.020 -HCB plan-7 C5 0.020 -HCB plan-7 C7 0.020 -HCB plan-8 C38 0.020 -HCB plan-8 C37 0.020 -HCB plan-8 O39 0.020 -HCB plan-8 N40 0.020 -HCB plan-8 H402 0.020 -HCB plan-8 H401 0.020 -HCB plan-9 N40 0.020 -HCB plan-9 C38 0.020 -HCB plan-9 H401 0.020 -HCB plan-9 H402 0.020 -HCB plan-10 C43 0.020 -HCB plan-10 C42 0.020 -HCB plan-10 O44 0.020 -HCB plan-10 N45 0.020 -HCB plan-10 H452 0.020 -HCB plan-10 H451 0.020 -HCB plan-11 N45 0.020 -HCB plan-11 C43 0.020 -HCB plan-11 H451 0.020 -HCB plan-11 H452 0.020 -HCB plan-12 C9 0.020 -HCB plan-12 N22 0.020 -HCB plan-12 C8 0.020 -HCB plan-12 C10 0.020 -HCB plan-12 H10 0.020 -HCB plan-13 C10 0.020 -HCB plan-13 C9 0.020 -HCB plan-13 C11 0.020 -HCB plan-13 H10 0.020 -HCB plan-14 C11 0.020 -HCB plan-14 N23 0.020 -HCB plan-14 C10 0.020 -HCB plan-14 C12 0.020 -HCB plan-14 H10 0.020 -HCB plan-15 C50 0.020 -HCB plan-15 C49 0.020 -HCB plan-15 O51 0.020 -HCB plan-15 N52 0.020 -HCB plan-15 H522 0.020 -HCB plan-15 H521 0.020 -HCB plan-16 N52 0.020 -HCB plan-16 C50 0.020 -HCB plan-16 H521 0.020 -HCB plan-16 H522 0.020 -HCB plan-17 C14 0.020 -HCB plan-17 N23 0.020 -HCB plan-17 C13 0.020 -HCB plan-17 C15 0.020 -HCB plan-18 C15 0.020 -HCB plan-18 C14 0.020 -HCB plan-18 C53 0.020 -HCB plan-18 C16 0.020 -HCB plan-19 C16 0.020 -HCB plan-19 N24 0.020 -HCB plan-19 C15 0.020 -HCB plan-19 C17 0.020 -HCB plan-20 C57 0.020 -HCB plan-20 C56 0.020 -HCB plan-20 O58 0.020 -HCB plan-20 N59 0.020 -HCB plan-20 H59 0.020 -HCB plan-21 N59 0.020 -HCB plan-21 C57 0.020 -HCB plan-21 C1P 0.020 -HCB plan-21 H59 0.020 -HCB plan-22 C61 0.020 -HCB plan-22 C60 0.020 -HCB plan-22 O63 0.020 -HCB plan-22 N62 0.020 -HCB plan-22 H622 0.020 -HCB plan-22 H621 0.020 -HCB plan-23 N62 0.020 -HCB plan-23 C61 0.020 -HCB plan-23 H621 0.020 -HCB plan-23 H622 0.020 -HCB plan-24 N1B 0.020 -HCB plan-24 C1R 0.020 -HCB plan-24 C8B 0.020 -HCB plan-24 C2B 0.020 -HCB plan-24 N3B 0.020 -HCB plan-24 C9B 0.020 -HCB plan-24 C7B 0.020 -HCB plan-24 C4B 0.020 -HCB plan-24 C5B 0.020 -HCB plan-24 C6B 0.020 -HCB plan-24 H2B 0.020 -HCB plan-24 H4B 0.020 -HCB plan-24 O5M 0.020 -HCB plan-24 H6B 0.020 -HCB plan-24 H7B 0.020 +HCB plan-26 CO 0.060 +HCB plan-26 N21 0.060 +HCB plan-26 C1 0.060 +HCB plan-26 C4 0.060 +HCB plan-27 CO 0.060 +HCB plan-27 N22 0.060 +HCB plan-27 C6 0.060 +HCB plan-27 C9 0.060 +HCB plan-28 CO 0.060 +HCB plan-28 N23 0.060 +HCB plan-28 C11 0.060 +HCB plan-28 C14 0.060 +HCB plan-29 CO 0.060 +HCB plan-29 N24 0.060 +HCB plan-29 C16 0.060 +HCB plan-29 C19 0.060 +HCB plan-1 C1R 0.020 +HCB plan-1 C2B 0.020 +HCB plan-1 C4B 0.020 +HCB plan-1 C7B 0.020 +HCB plan-1 C8B 0.020 +HCB plan-1 C9B 0.020 +HCB plan-1 H2B 0.020 +HCB plan-1 N1B 0.020 +HCB plan-1 N3B 0.020 +HCB plan-2 C4B 0.020 +HCB plan-2 C5B 0.020 +HCB plan-2 C6B 0.020 +HCB plan-2 C7B 0.020 +HCB plan-2 C8B 0.020 +HCB plan-2 C9B 0.020 +HCB plan-2 H4B 0.020 +HCB plan-2 H6B 0.020 +HCB plan-2 H7B 0.020 +HCB plan-2 N1B 0.020 +HCB plan-2 N3B 0.020 +HCB plan-2 O5M 0.020 +HCB plan-3 C26 0.020 +HCB plan-3 C27 0.020 +HCB plan-3 N29 0.020 +HCB plan-3 O28 0.020 +HCB plan-4 C27 0.020 +HCB plan-4 H291 0.020 +HCB plan-4 H292 0.020 +HCB plan-4 N29 0.020 +HCB plan-5 C31 0.020 +HCB plan-5 C32 0.020 +HCB plan-5 N33 0.020 +HCB plan-5 O34 0.020 +HCB plan-6 C32 0.020 +HCB plan-6 H331 0.020 +HCB plan-6 H332 0.020 +HCB plan-6 N33 0.020 +HCB plan-7 C3 0.020 +HCB plan-7 C4 0.020 +HCB plan-7 C5 0.020 +HCB plan-7 N21 0.020 +HCB plan-8 C35 0.020 +HCB plan-8 C4 0.020 +HCB plan-8 C5 0.020 +HCB plan-8 C6 0.020 +HCB plan-9 C5 0.020 +HCB plan-9 C6 0.020 +HCB plan-9 C7 0.020 +HCB plan-9 N22 0.020 +HCB plan-10 C37 0.020 +HCB plan-10 C38 0.020 +HCB plan-10 N40 0.020 +HCB plan-10 O39 0.020 +HCB plan-11 C38 0.020 +HCB plan-11 H401 0.020 +HCB plan-11 H402 0.020 +HCB plan-11 N40 0.020 +HCB plan-12 C42 0.020 +HCB plan-12 C43 0.020 +HCB plan-12 N45 0.020 +HCB plan-12 O44 0.020 +HCB plan-13 C43 0.020 +HCB plan-13 H451 0.020 +HCB plan-13 H452 0.020 +HCB plan-13 N45 0.020 +HCB plan-14 C10 0.020 +HCB plan-14 C8 0.020 +HCB plan-14 C9 0.020 +HCB plan-14 N22 0.020 +HCB plan-15 C10 0.020 +HCB plan-15 C11 0.020 +HCB plan-15 C9 0.020 +HCB plan-15 H10 0.020 +HCB plan-16 C10 0.020 +HCB plan-16 C11 0.020 +HCB plan-16 C12 0.020 +HCB plan-16 N23 0.020 +HCB plan-17 C49 0.020 +HCB plan-17 C50 0.020 +HCB plan-17 N52 0.020 +HCB plan-17 O51 0.020 +HCB plan-18 C50 0.020 +HCB plan-18 H521 0.020 +HCB plan-18 H522 0.020 +HCB plan-18 N52 0.020 +HCB plan-19 C13 0.020 +HCB plan-19 C14 0.020 +HCB plan-19 C15 0.020 +HCB plan-19 N23 0.020 +HCB plan-20 C14 0.020 +HCB plan-20 C15 0.020 +HCB plan-20 C16 0.020 +HCB plan-20 C53 0.020 +HCB plan-21 C15 0.020 +HCB plan-21 C16 0.020 +HCB plan-21 C17 0.020 +HCB plan-21 N24 0.020 +HCB plan-22 C56 0.020 +HCB plan-22 C57 0.020 +HCB plan-22 N59 0.020 +HCB plan-22 O58 0.020 +HCB plan-23 C1P 0.020 +HCB plan-23 C57 0.020 +HCB plan-23 H59 0.020 +HCB plan-23 N59 0.020 +HCB plan-24 C60 0.020 +HCB plan-24 C61 0.020 +HCB plan-24 N62 0.020 +HCB plan-24 O63 0.020 +HCB plan-25 C61 0.020 +HCB plan-25 H621 0.020 +HCB plan-25 H622 0.020 +HCB plan-25 N62 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HCB ring-1 N21 NO +HCB ring-1 C1 NO +HCB ring-1 C2 NO +HCB ring-1 C3 NO +HCB ring-1 C4 NO +HCB ring-2 N22 NO +HCB ring-2 C6 NO +HCB ring-2 C7 NO +HCB ring-2 C8 NO +HCB ring-2 C9 NO +HCB ring-3 N23 NO +HCB ring-3 C11 NO +HCB ring-3 C12 NO +HCB ring-3 C13 NO +HCB ring-3 C14 NO +HCB ring-4 N24 NO +HCB ring-4 C16 NO +HCB ring-4 C17 NO +HCB ring-4 C18 NO +HCB ring-4 C19 NO +HCB ring-5 C3R NO +HCB ring-5 C2R NO +HCB ring-5 C1R NO +HCB ring-5 O6R NO +HCB ring-5 C4R NO +HCB ring-6 N1B YES +HCB ring-6 C8B YES +HCB ring-6 C2B YES +HCB ring-6 N3B YES +HCB ring-6 C9B YES +HCB ring-7 C8B YES +HCB ring-7 C9B YES +HCB ring-7 C4B YES +HCB ring-7 C5B YES +HCB ring-7 C6B YES +HCB ring-7 C7B YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HCB acedrg 311 'dictionary generator' +HCB 'acedrg_database' 12 'data source' +HCB rdkit 2019.09.1 'Chemoinformatics tool' +HCB servalcat 0.4.93 'optimization tool' +HCB metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HCN.cif b/h/HCN.cif index 966417f9f..be743de18 100644 --- a/h/HCN.cif +++ b/h/HCN.cif @@ -7,46 +7,43 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HCN HCN '2 IRON/2 SULFUR/3 CARBONYL/2 CYANIDE' NON-POLYMER 28 18 . +HCN HCN "2 IRON/2 SULFUR/3 CARBONYL/2 CYANIDE/WATER/METHYLETHER CLUSTER" NON-POLYMER 22 16 . data_comp_HCN loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HCN O7 O O 0.000 0.000 0.000 0.000 -HCN C7 C C1 0.000 -1.126 0.364 -0.043 -HCN H7 H H 0.000 -1.490 -0.548 0.399 -HCN FE2 FE FE 0.000 -2.751 1.044 -0.174 -HCN C6 C CSP 0.000 -3.230 0.557 1.631 -HCN N6 N NS 0.000 -3.633 0.204 2.636 -HCN O2 O O 0.000 -3.523 -0.954 -1.210 -HCN H12 H H 0.000 -2.781 -1.443 -1.548 -HCN HO2 H H 0.000 -4.109 -0.735 -1.925 -HCN S1 S ST 0.000 -2.298 1.830 -2.309 -HCN HS1 H H 0.000 -1.125 1.888 -2.685 -HCN C9 C CH2 0.000 -3.584 1.219 -3.490 -HCN H9A H H 0.000 -3.064 0.537 -4.166 -HCN H9 H H 0.000 -3.916 2.098 -4.046 -HCN O1 O O2 0.000 -4.759 0.531 -2.898 -HCN S2 S ST 0.000 -4.814 2.018 -0.431 -HCN HS2 H H 0.000 -5.446 2.245 0.604 -HCN C10 C CH2 0.000 -5.754 1.139 -1.814 -HCN H10A H H 0.000 -6.419 1.861 -2.293 -HCN H10 H H 0.000 -6.348 0.336 -1.373 -HCN C5 C C 0.000 -2.038 2.770 0.519 -HCN O5 O O 0.000 -1.426 3.041 1.507 -HCN FE1 FE FE 0.000 -3.089 3.461 -0.911 -HCN C3 C C1 0.000 -3.633 4.593 0.293 -HCN H3 H H 0.000 -2.777 4.466 0.935 -HCN O3 O O 0.000 -4.187 5.417 1.016 -HCN C4 C CSP 0.000 -1.553 4.377 -1.279 -HCN N4 N NS 0.000 -0.524 4.979 -1.516 +HCN FE1 FE1 FE FE 7.00 22.505 16.987 24.038 +HCN FE2 FE2 FE FE 7.00 22.721 14.736 25.652 +HCN S1 S1 S S1 -1 24.343 15.759 24.375 +HCN S2 S2 S S1 -1 21.381 15.068 23.807 +HCN O1 O1 O O2 0 23.436 14.394 22.340 +HCN C10 C10 C CH2 0 22.027 14.234 22.342 +HCN C9 C9 C CH2 0 24.676 14.853 22.850 +HCN O3 O3 O O 0 19.971 18.552 23.744 +HCN N4 N4 N NSP 0 24.032 19.524 24.627 +HCN O5 O5 O O 0 21.641 17.044 26.601 +HCN N6 N6 N NSP 0 20.383 13.676 27.305 +HCN O7 O7 O O 0 24.512 14.708 28.083 +HCN C3 C3 C C -2 21.004 17.914 23.864 +HCN C4 C4 C C -1 23.400 18.474 24.384 +HCN C5 C5 C C -2 22.329 16.499 25.751 +HCN C6 C6 C C -1 21.341 14.110 26.628 +HCN C7 C7 C C -2 23.781 14.710 27.107 +HCN O2 O2 O OH2 0 23.241 12.773 25.294 +HCN H10 H10 H H 0 21.648 14.639 21.546 +HCN H10A H10A H H 0 21.802 13.291 22.381 +HCN H9 H9 H H 0 25.099 15.445 22.207 +HCN H9A H9A H H 0 25.254 14.097 23.042 +HCN HO2 HO2 H H 0 22.703 12.408 24.728 +HCN H12 H12 H H 0 24.040 12.717 24.974 loop_ _chem_comp_tree.comp_id @@ -54,77 +51,101 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HCN O7 n/a C7 START -HCN C7 O7 FE2 . -HCN H7 C7 . . -HCN FE2 C7 C5 . -HCN C6 FE2 N6 . -HCN N6 C6 . . -HCN O2 FE2 HO2 . -HCN H12 O2 . . -HCN HO2 O2 . . -HCN S1 FE2 C9 . -HCN HS1 S1 . . -HCN C9 S1 O1 . -HCN H9A C9 . . -HCN H9 C9 . . -HCN O1 C9 . . -HCN S2 FE2 C10 . -HCN HS2 S2 . . -HCN C10 S2 H10 . -HCN H10A C10 . . -HCN H10 C10 . . -HCN C5 FE2 FE1 . -HCN O5 C5 . . -HCN FE1 C5 C4 . -HCN C3 FE1 O3 . -HCN H3 C3 . . -HCN O3 C3 . . -HCN C4 FE1 N4 . -HCN N4 C4 . END -HCN FE1 S1 . ADD -HCN FE1 S2 . ADD -HCN O1 C10 . ADD +HCN O7 n/a C7 START +HCN C7 O7 FE2 . +HCN H7 C7 . . +HCN FE2 C7 C5 . +HCN C6 FE2 N6 . +HCN N6 C6 . . +HCN O2 FE2 HO2 . +HCN H12 O2 . . +HCN HO2 O2 . . +HCN S1 FE2 C9 . +HCN HS1 S1 . . +HCN C9 S1 O1 . +HCN H9A C9 . . +HCN H9 C9 . . +HCN O1 C9 . . +HCN S2 FE2 C10 . +HCN HS2 S2 . . +HCN C10 S2 H10 . +HCN H10A C10 . . +HCN H10 C10 . . +HCN C5 FE2 FE1 . +HCN O5 C5 . . +HCN FE1 C5 C4 . +HCN C3 FE1 O3 . +HCN H3 C3 . . +HCN O3 C3 . . +HCN C4 FE1 N4 . +HCN N4 C4 . END +HCN FE1 S1 . ADD +HCN FE1 S2 . ADD +HCN O1 C10 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HCN S1 S(CHHO) +HCN S2 S(CHHO) +HCN O1 O(CHHS)2 +HCN C10 C(OC)(H)2(S) +HCN C9 C(OC)(H)2(S) +HCN O3 O(C) +HCN N4 N(C) +HCN O5 O(C) +HCN N6 N(C) +HCN O7 O(C) +HCN C3 C(O) +HCN C4 C(N) +HCN C5 C(O) +HCN C6 C(N) +HCN C7 C(O) +HCN O2 O(H)2 +HCN H10 H(CHOS) +HCN H10A H(CHOS) +HCN H9 H(CHOS) +HCN H9A H(CHOS) +HCN HO2 H(OH) +HCN H12 H(OH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HCN FE1 S1 single 2.135 0.020 2.135 0.020 -HCN C3 FE1 single 1.900 0.020 1.900 0.020 -HCN C4 FE1 single 1.825 0.020 1.825 0.020 -HCN FE1 C5 single 1.900 0.020 1.900 0.020 -HCN C5 FE2 single 1.900 0.020 1.900 0.020 -HCN C6 FE2 single 1.825 0.020 1.825 0.020 -HCN FE2 C7 single 1.900 0.020 1.900 0.020 -HCN S1 FE2 single 2.135 0.020 2.135 0.020 -HCN HS1 S1 single 1.338 0.010 1.171 0.208 -HCN FE1 S2 single 2.135 0.020 2.135 0.020 -HCN S2 FE2 single 2.135 0.020 2.135 0.020 -HCN HS2 S2 single 1.338 0.010 1.171 0.208 -HCN O1 C9 single 1.426 0.020 1.426 0.020 -HCN C10 S2 single 1.662 0.020 1.662 0.020 -HCN O1 C10 single 1.426 0.020 1.426 0.020 -HCN H10 C10 single 1.089 0.010 0.989 0.005 -HCN H10A C10 single 1.089 0.010 0.989 0.005 -HCN C9 S1 single 1.662 0.020 1.662 0.020 -HCN H9 C9 single 1.089 0.010 0.989 0.005 -HCN H9A C9 single 1.089 0.010 0.989 0.005 -HCN O3 C3 double 1.220 0.020 1.220 0.020 -HCN H3 C3 single 1.082 0.013 0.975 0.010 -HCN N4 C4 triple 1.158 0.020 1.158 0.020 -HCN O5 C5 double 1.220 0.020 1.220 0.020 -HCN N6 C6 triple 1.158 0.020 1.158 0.020 -HCN C7 O7 double 1.220 0.020 1.220 0.020 -HCN H7 C7 single 1.082 0.013 0.975 0.010 -HCN O2 FE2 single 2.040 0.020 2.040 0.020 -HCN HO2 O2 single 0.970 0.012 0.839 0.014 -HCN H12 O2 single 0.970 0.012 0.839 0.014 +HCN FE1 S1 SINGLE n 2.23 0.02 2.23 0.02 +HCN FE1 C3 SINGLE n 1.77 0.03 1.77 0.03 +HCN FE1 C4 SINGLE n 1.77 0.03 1.77 0.03 +HCN FE1 C5 SINGLE n 1.77 0.03 1.77 0.03 +HCN FE2 C5 SINGLE n 1.8 0.03 1.8 0.03 +HCN FE2 C6 SINGLE n 1.8 0.03 1.8 0.03 +HCN FE2 C7 SINGLE n 1.8 0.03 1.8 0.03 +HCN S1 FE2 SINGLE n 2.3 0.04 2.3 0.04 +HCN S2 FE1 SINGLE n 2.23 0.02 2.23 0.02 +HCN S2 FE2 SINGLE n 2.3 0.04 2.3 0.04 +HCN O2 FE2 SINGLE n 2.03 0.09 2.03 0.09 +HCN O1 C9 SINGLE n 1.425 0.0200 1.425 0.0200 +HCN S2 C10 SINGLE n 1.804 0.0166 1.804 0.0166 +HCN O1 C10 SINGLE n 1.425 0.0200 1.425 0.0200 +HCN S1 C9 SINGLE n 1.804 0.0166 1.804 0.0166 +HCN O3 C3 DOUBLE n 1.220 0.0200 1.220 0.0200 +HCN N4 C4 TRIPLE n 1.250 0.0200 1.250 0.0200 +HCN O5 C5 DOUBLE n 1.220 0.0200 1.220 0.0200 +HCN N6 C6 TRIPLE n 1.250 0.0200 1.250 0.0200 +HCN O7 C7 DOUBLE n 1.220 0.0200 1.220 0.0200 +HCN C10 H10 SINGLE n 1.092 0.0100 0.971 0.0165 +HCN C10 H10A SINGLE n 1.092 0.0100 0.971 0.0165 +HCN C9 H9 SINGLE n 1.092 0.0100 0.971 0.0165 +HCN C9 H9A SINGLE n 1.092 0.0100 0.971 0.0165 +HCN O2 HO2 SINGLE n 0.972 0.0180 0.863 0.0200 +HCN O2 H12 SINGLE n 0.972 0.0180 0.863 0.0200 loop_ _chem_comp_angle.comp_id @@ -133,70 +154,60 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HCN O7 C7 H7 123.000 3.000 -HCN O7 C7 FE2 120.000 3.000 -HCN H7 C7 FE2 120.000 3.000 -HCN C7 FE2 C6 90.000 3.000 -HCN C7 FE2 O2 90.000 3.000 -HCN C7 FE2 S1 90.000 3.000 -HCN C7 FE2 S2 180.000 3.000 -HCN C7 FE2 C5 90.000 3.000 -HCN C6 FE2 O2 90.000 3.000 -HCN C6 FE2 S1 180.000 3.000 -HCN O2 FE2 S1 90.000 3.000 -HCN C6 FE2 S2 90.000 3.000 -HCN O2 FE2 S2 90.000 3.000 -HCN S1 FE2 S2 90.000 3.000 -HCN C6 FE2 C5 90.000 3.000 -HCN O2 FE2 C5 180.000 3.000 -HCN S1 FE2 C5 90.000 3.000 -HCN S2 FE2 C5 90.000 3.000 -HCN FE2 C6 N6 180.000 3.000 -HCN FE2 O2 H12 120.000 3.000 -HCN FE2 O2 HO2 120.000 3.000 -HCN H12 O2 HO2 120.000 3.000 -HCN FE2 S1 HS1 109.500 3.000 -HCN FE2 S1 C9 109.500 3.000 -HCN FE2 S1 FE1 109.500 3.000 -HCN HS1 S1 C9 109.500 3.000 -HCN HS1 S1 FE1 109.500 3.000 -HCN C9 S1 FE1 109.500 3.000 -HCN S1 C9 H9A 109.500 3.000 -HCN S1 C9 H9 109.500 3.000 -HCN S1 C9 O1 109.500 3.000 -HCN H9A C9 H9 107.900 3.000 -HCN H9A C9 O1 109.470 3.000 -HCN H9 C9 O1 109.470 3.000 -HCN C9 O1 C10 111.800 3.000 -HCN FE2 S2 HS2 109.500 3.000 -HCN FE2 S2 C10 109.500 3.000 -HCN FE2 S2 FE1 109.500 3.000 -HCN HS2 S2 C10 109.500 3.000 -HCN HS2 S2 FE1 109.500 3.000 -HCN C10 S2 FE1 109.500 3.000 -HCN S2 C10 H10A 109.500 3.000 -HCN S2 C10 H10 109.500 3.000 -HCN S2 C10 O1 109.500 3.000 -HCN H10A C10 H10 107.900 3.000 -HCN H10A C10 O1 109.470 3.000 -HCN H10 C10 O1 109.470 3.000 -HCN FE2 C5 O5 120.000 3.000 -HCN FE2 C5 FE1 120.000 3.000 -HCN O5 C5 FE1 120.000 3.000 -HCN C5 FE1 C3 90.000 3.000 -HCN C5 FE1 C4 90.000 3.000 -HCN C5 FE1 S1 90.000 3.000 -HCN C5 FE1 S2 90.000 3.000 -HCN C3 FE1 C4 90.000 3.000 -HCN S1 FE1 S2 90.000 3.000 -HCN C3 FE1 S1 180.000 3.000 -HCN C4 FE1 S1 90.000 3.000 -HCN C3 FE1 S2 90.000 3.000 -HCN C4 FE1 S2 180.000 3.000 -HCN FE1 C3 H3 120.000 3.000 -HCN FE1 C3 O3 120.000 3.000 -HCN H3 C3 O3 123.000 3.000 -HCN FE1 C4 N4 180.000 3.000 +HCN FE1 S1 FE2 109.47 5.0 +HCN FE1 S1 C9 109.47 5.0 +HCN FE1 C3 O3 180.00 5.0 +HCN FE1 C4 N4 180.00 5.0 +HCN FE1 C5 FE2 120.00 5.0 +HCN FE1 C5 O5 120.00 5.0 +HCN FE1 S2 FE2 109.47 5.0 +HCN FE1 S2 C10 109.47 5.0 +HCN FE2 C5 O5 120.00 5.0 +HCN FE2 C6 N6 180.00 5.0 +HCN FE2 C7 O7 180.00 5.0 +HCN FE2 S1 C9 109.47 5.0 +HCN FE2 S2 C10 109.47 5.0 +HCN FE2 O2 HO2 109.47 5.0 +HCN FE2 O2 H12 109.47 5.0 +HCN C9 O1 C10 163.156 3.00 +HCN S2 C10 O1 109.521 1.65 +HCN S2 C10 H10 109.084 1.50 +HCN S2 C10 H10A 109.084 1.50 +HCN O1 C10 H10 109.489 1.50 +HCN O1 C10 H10A 109.489 1.50 +HCN H10 C10 H10A 109.481 2.11 +HCN O1 C9 S1 109.521 1.65 +HCN O1 C9 H9 109.489 1.50 +HCN O1 C9 H9A 109.489 1.50 +HCN S1 C9 H9 109.084 1.50 +HCN S1 C9 H9A 109.084 1.50 +HCN H9 C9 H9A 109.481 2.11 +HCN HO2 O2 H12 107.391 3.00 +HCN S1 FE1 C3 180.0 5.0 +HCN S1 FE1 C4 90.0 5.0 +HCN S1 FE1 C5 90.0 5.0 +HCN S1 FE1 S2 90.0 5.0 +HCN C3 FE1 C4 90.0 5.0 +HCN C3 FE1 C5 90.0 5.0 +HCN C3 FE1 S2 90.0 5.0 +HCN C4 FE1 C5 90.0 5.0 +HCN C4 FE1 S2 180.0 5.0 +HCN C5 FE1 S2 90.0 5.0 +HCN C5 FE2 C6 90.0 5.0 +HCN C5 FE2 C7 90.0 5.0 +HCN C5 FE2 S1 90.0 5.0 +HCN C5 FE2 S2 90.0 5.0 +HCN C5 FE2 O2 180.0 5.0 +HCN C6 FE2 C7 90.0 5.0 +HCN C6 FE2 S1 180.0 5.0 +HCN C6 FE2 S2 90.0 5.0 +HCN C6 FE2 O2 90.0 5.0 +HCN C7 FE2 S1 90.0 5.0 +HCN C7 FE2 S2 180.0 5.0 +HCN C7 FE2 O2 90.0 5.0 +HCN S1 FE2 S2 90.0 5.0 +HCN S1 FE2 O2 90.0 5.0 +HCN S2 FE2 O2 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -208,54 +219,16 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HCN var_1 O7 C7 FE2 O2 0.000 20.000 1 -HCN var_2 N6 C6 FE2 C7 180.000 20.000 1 -HCN var_3 H12 O2 FE2 C7 0.000 20.000 1 -HCN var_4 C9 S1 FE2 S2 0.000 20.000 1 -HCN var_5 FE2 S1 C9 O1 8.662 20.000 1 -HCN var_6 S1 C9 O1 C10 64.132 20.000 1 -HCN var_7 C9 O1 C10 S2 -65.421 20.000 1 -HCN var_8 C10 S2 FE2 S1 0.000 20.000 1 -HCN var_9 FE2 S2 C10 O1 -6.665 20.000 1 -HCN var_10 FE1 C5 FE2 S1 0.000 20.000 1 -HCN var_11 FE2 C5 FE1 S1 0.000 20.000 1 -HCN var_12 FE2 S1 FE1 C5 0.000 20.000 1 -HCN var_13 FE2 S2 FE1 C5 0.000 20.000 1 -HCN var_14 H3 C3 FE1 C5 0.000 20.000 1 -HCN var_15 N4 C4 FE1 C5 180.000 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -HCN chir_01 S1 FE1 FE2 C9 negativ . . . . . -HCN chir_02 S2 FE1 FE2 C10 positiv . . . . . -HCN chir_03 FE1 C5 . S1 cross4 C4 C3 S2 . . -HCN chir_04 FE2 C7 S2 O2 cross4 S1 C5 C6 . . +HCN sp3_sp3_1 S2 C10 O1 C9 180.000 10.0 3 +HCN sp3_sp3_2 S1 C9 O1 C10 180.000 10.0 3 loop_ -_chem_comp_plane_atom.comp_id -_chem_comp_plane_atom.plane_id -_chem_comp_plane_atom.atom_id -_chem_comp_plane_atom.dist_esd -HCN plan-1 C3 0.020 -HCN plan-1 FE1 0.020 -HCN plan-1 O3 0.020 -HCN plan-1 H3 0.020 -HCN plan-2 C5 0.020 -HCN plan-2 FE1 0.020 -HCN plan-2 FE2 0.020 -HCN plan-2 O5 0.020 -HCN plan-3 C7 0.020 -HCN plan-3 FE2 0.020 -HCN plan-3 O7 0.020 -HCN plan-3 H7 0.020 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HCN acedrg 311 'dictionary generator' +HCN 'acedrg_database' 12 'data source' +HCN rdkit 2019.09.1 'Chemoinformatics tool' +HCN servalcat 0.4.93 'optimization tool' +HCN metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HCO.cif b/h/HCO.cif index 694e29388..5399d2820 100644 --- a/h/HCO.cif +++ b/h/HCO.cif @@ -7,94 +7,92 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HCO HCO '2-ACETYL-PROTOPORPHYRIN IX ' NON-POLYMER 76 44 . +HCO HCO "2-ACETYL-PROTOPORPHYRIN IX" NON-POLYMER 72 43 . data_comp_HCO loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HCO O2D O OC -0.500 -5.528 -2.971 3.906 -HCO CGD C C 0.000 -5.303 -2.860 2.680 -HCO O1D O OC -0.500 -6.247 -2.934 1.862 -HCO CBD C CH2 0.000 -3.896 -2.635 2.188 -HCO HBD1 H H 0.000 -3.265 -3.470 2.498 -HCO HBD2 H H 0.000 -3.506 -1.708 2.614 -HCO CAD C CH2 0.000 -3.899 -2.535 0.661 -HCO HAD1 H H 0.000 -4.531 -1.700 0.353 -HCO HAD2 H H 0.000 -4.291 -3.462 0.237 -HCO C3D C CR5 0.000 -2.494 -2.311 0.170 -HCO C2D C CR5 0.000 -1.571 -3.281 -0.172 -HCO CMD C CH3 0.000 -1.794 -4.769 -0.195 -HCO HMD3 H H 0.000 -2.821 -4.969 -0.356 -HCO HMD2 H H 0.000 -1.224 -5.199 -0.977 -HCO HMD1 H H 0.000 -1.494 -5.185 0.731 -HCO C1D C CR5 0.000 -0.423 -2.613 -0.559 -HCO CHD C C1 0.000 0.718 -3.255 -1.208 -HCO HHD H H 0.000 0.633 -4.216 -1.687 -HCO C4D C CR5 0.000 -1.874 -1.082 -0.022 -HCO CHA C C1 0.000 -2.539 0.147 0.058 -HCO HHA H H 0.000 -3.607 0.199 0.185 -HCO ND N NR5 0.000 -0.531 -1.279 -0.259 -HCO FE FE FE 0.000 0.873 -0.014 -0.164 -HCO NB N NR5 0.000 2.228 1.116 0.523 -HCO C4B C CR5 0.000 3.535 0.762 0.797 -HCO C3B C CH1 0.000 4.142 1.849 1.662 -HCO H3B3 H H 0.000 4.151 1.554 2.721 -HCO CAB C C 0.000 5.526 2.185 1.182 -HCO OAB O OH1 0.000 5.714 2.645 -0.081 -HCO HOAB H H 0.000 6.656 2.813 -0.233 -HCO CBB C C2 0.000 6.557 2.034 1.987 -HCO HBB2 H H 0.000 7.548 2.276 1.642 -HCO HBB1 H H 0.000 6.408 1.669 2.989 -HCO C2B C CR5 0.000 3.205 2.998 1.428 -HCO CMB C CH3 0.000 3.424 4.440 1.798 -HCO HMB3 H H 0.000 2.491 4.898 1.999 -HCO HMB2 H H 0.000 4.037 4.494 2.660 -HCO HMB1 H H 0.000 3.898 4.942 0.995 -HCO C1B C CR5 0.000 2.118 2.480 0.814 -HCO CHB C C1 0.000 1.025 3.323 0.485 -HCO HHB H H 0.000 1.117 4.395 0.536 -HCO NC N NR5 0.000 2.134 -1.355 -0.602 -HCO C4C C CR5 0.000 1.868 -2.585 -1.174 -HCO C3C C CH1 0.000 3.157 -3.083 -1.791 -HCO H3C3 H H 0.000 3.194 -2.862 -2.867 -HCO CAC C C1 0.000 3.328 -4.553 -1.532 -HCO HAC H H 0.000 3.379 -4.919 -0.520 -HCO CBC C C2 0.000 3.415 -5.390 -2.536 -HCO HBC2 H H 0.000 3.536 -6.441 -2.346 -HCO HBC1 H H 0.000 3.365 -5.022 -3.545 -HCO C2C C CR5 0.000 4.186 -2.287 -1.036 -HCO CMC C CH3 0.000 5.668 -2.536 -0.986 -HCO HMC3 H H 0.000 5.850 -3.498 -0.583 -HCO HMC2 H H 0.000 6.068 -2.481 -1.965 -HCO HMC1 H H 0.000 6.128 -1.804 -0.375 -HCO C1C C CR5 0.000 3.516 -1.301 -0.418 -HCO CHC C C1 0.000 4.214 -0.307 0.412 -HCO HHC H H 0.000 5.243 -0.445 0.697 -HCO NA N NR5 0.000 -0.393 1.379 -0.030 -HCO C4A C CR5 0.000 -0.147 2.735 0.102 -HCO C3A C CR5 0.000 -1.328 3.460 -0.178 -HCO CMA C CH3 0.000 -1.431 4.948 -0.388 -HCO HMA3 H H 0.000 -1.098 5.451 0.482 -HCO HMA2 H H 0.000 -0.828 5.231 -1.212 -HCO HMA1 H H 0.000 -2.439 5.208 -0.583 -HCO C2A C CR5 0.000 -2.337 2.567 -0.222 -HCO C1A C CR5 0.000 -1.774 1.284 -0.032 -HCO CAA C CH2 0.000 -3.797 2.873 -0.433 -HCO HAA1 H H 0.000 -4.004 3.896 -0.113 -HCO HAA2 H H 0.000 -4.402 2.179 0.154 -HCO CBA C CH2 0.000 -4.140 2.722 -1.917 -HCO HBA1 H H 0.000 -3.931 1.699 -2.236 -HCO HBA2 H H 0.000 -3.533 3.415 -2.503 -HCO CGA C C 0.000 -5.600 3.028 -2.128 -HCO O1A O OC -0.500 -6.320 3.346 -1.156 -HCO O2A O OC -0.500 -6.093 2.964 -3.276 +HCO FE FE FE FE 2.00 24.927 24.571 27.884 +HCO CHA CHA C C1 0 21.530 24.708 27.583 +HCO CHB CHB C C1 0 25.122 22.992 24.869 +HCO CHC CHC C C1 0 28.329 24.514 28.150 +HCO CHD CHD C C1 0 24.702 26.164 30.903 +HCO NA NA N NRD5 -1 23.540 23.947 26.444 +HCO NB NB N NRD5 1 26.486 23.851 26.682 +HCO NC NC N NRD5 1 26.317 25.233 29.306 +HCO ND ND N NRD5 -1 23.361 25.324 29.059 +HCO C1A C1A C CR5 0 22.193 24.100 26.506 +HCO C2A C2A C CR5 0 21.625 23.575 25.361 +HCO C3A C3A C CR5 0 22.643 23.085 24.591 +HCO C4A C4A C CR5 0 23.817 23.315 25.272 +HCO CMA CMA C CH3 0 22.486 22.409 23.252 +HCO CAA CAA C CH2 0 20.152 23.535 25.038 +HCO CBA CBA C CH2 0 19.434 22.316 25.610 +HCO CGA CGA C C 0 17.915 22.347 25.467 +HCO O1A O1A O O 0 17.399 21.692 24.538 +HCO O2A O2A O OC -1 17.265 23.027 26.289 +HCO C1B C1B C CR5 0 26.363 23.260 25.469 +HCO C2B C2B C CR5 0 27.627 22.989 24.946 +HCO C3B C3B C CR5 0 28.594 23.464 25.860 +HCO C4B C4B C CR5 0 27.848 23.950 26.945 +HCO CMB CMB C CH3 0 27.900 22.374 23.600 +HCO CAB CAB C C 0 30.089 23.367 25.770 +HCO CBB CBB C C2 0 30.978 22.390 25.041 +HCO OAB OAB O OC -1 30.749 24.277 26.271 +HCO C1C C1C C CR5 0 27.666 25.129 29.226 +HCO C2C C2C C CR5 0 28.254 25.725 30.342 +HCO C3C C3C C CR5 0 27.211 26.235 31.162 +HCO C4C C4C C CR5 0 26.033 25.892 30.497 +HCO CMC CMC C CH3 0 29.729 25.837 30.618 +HCO CAC CAC C C1 0 27.261 26.945 32.478 +HCO CBC CBC C C2 0 28.194 27.171 33.379 +HCO C1D C1D C CR5 0 23.473 25.929 30.271 +HCO C2D C2D C CR5 0 22.220 26.256 30.734 +HCO C3D C3D C CR5 0 21.316 25.836 29.798 +HCO C4D C4D C CR5 0 22.037 25.269 28.763 +HCO CMD CMD C CH3 0 21.884 26.936 32.038 +HCO CAD CAD C CH2 0 19.817 25.981 29.872 +HCO CBD CBD C CH2 0 19.267 27.254 29.231 +HCO CGD CGD C C 0 18.088 27.892 29.960 +HCO O1D O1D O O 0 16.937 27.666 29.529 +HCO O2D O2D O OC -1 18.334 28.610 30.953 +HCO HHA HHA H H 0 20.589 24.748 27.499 +HCO HHB HHB H H 0 25.172 22.476 24.079 +HCO HHC HHC H H 0 29.261 24.411 28.263 +HCO HHD HHD H H 0 24.631 26.549 31.763 +HCO HMA1 HMA1 H H 0 23.314 22.465 22.750 +HCO HMA2 HMA2 H H 0 21.788 22.844 22.738 +HCO HMA3 HMA3 H H 0 22.255 21.475 23.384 +HCO HAA1 HAA1 H H 0 20.019 23.553 24.066 +HCO HAA2 HAA2 H H 0 19.719 24.345 25.387 +HCO HBA1 HBA1 H H 0 19.658 22.237 26.566 +HCO HBA2 HBA2 H H 0 19.775 21.508 25.159 +HCO HMB1 HMB1 H H 0 28.757 22.682 23.266 +HCO HMB2 HMB2 H H 0 27.211 22.634 22.968 +HCO HMB3 HMB3 H H 0 27.915 21.406 23.681 +HCO HBB1 HBB1 H H 0 31.913 22.548 24.993 +HCO HBB2 HBB2 H H 0 30.621 21.608 24.646 +HCO HMC1 HMC1 H H 0 29.909 26.652 31.111 +HCO HMC2 HMC2 H H 0 30.224 25.865 29.784 +HCO HMC3 HMC3 H H 0 30.022 25.073 31.141 +HCO HAC HAC H H 0 26.453 27.357 32.739 +HCO HBC1 HBC1 H H 0 27.992 27.692 34.138 +HCO HBC2 HBC2 H H 0 29.052 26.795 33.285 +HCO HMD1 HMD1 H H 0 21.078 27.467 31.941 +HCO HMD2 HMD2 H H 0 22.609 27.523 32.303 +HCO HMD3 HMD3 H H 0 21.746 26.266 32.727 +HCO HAD1 HAD1 H H 0 19.529 25.950 30.811 +HCO HAD2 HAD2 H H 0 19.395 25.207 29.439 +HCO HBD1 HBD1 H H 0 18.985 27.044 28.310 +HCO HBD2 HBD2 H H 0 19.991 27.919 29.172 loop_ _chem_comp_tree.comp_id @@ -102,183 +100,258 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HCO O2D n/a CGD START -HCO CGD O2D CBD . -HCO O1D CGD . . -HCO CBD CGD CAD . -HCO HBD1 CBD . . -HCO HBD2 CBD . . -HCO CAD CBD C3D . -HCO HAD1 CAD . . -HCO HAD2 CAD . . -HCO C3D CAD C4D . -HCO C2D C3D C1D . -HCO CMD C2D HMD1 . -HCO HMD3 CMD . . -HCO HMD2 CMD . . -HCO HMD1 CMD . . -HCO C1D C2D CHD . -HCO CHD C1D HHD . -HCO HHD CHD . . -HCO C4D C3D ND . -HCO CHA C4D HHA . -HCO HHA CHA . . -HCO ND C4D FE . -HCO FE ND NA . -HCO NB FE C4B . -HCO C4B NB C3B . -HCO C3B C4B C2B . -HCO H3B3 C3B . . -HCO CAB C3B CBB . -HCO OAB CAB HOAB . -HCO HOAB OAB . . -HCO CBB CAB HBB1 . -HCO HBB2 CBB . . -HCO HBB1 CBB . . -HCO C2B C3B C1B . -HCO CMB C2B HMB1 . -HCO HMB3 CMB . . -HCO HMB2 CMB . . -HCO HMB1 CMB . . -HCO C1B C2B CHB . -HCO CHB C1B HHB . -HCO HHB CHB . . -HCO NC FE C4C . -HCO C4C NC C3C . -HCO C3C C4C C2C . -HCO H3C3 C3C . . -HCO CAC C3C CBC . -HCO HAC CAC . . -HCO CBC CAC HBC1 . -HCO HBC2 CBC . . -HCO HBC1 CBC . . -HCO C2C C3C C1C . -HCO CMC C2C HMC1 . -HCO HMC3 CMC . . -HCO HMC2 CMC . . -HCO HMC1 CMC . . -HCO C1C C2C CHC . -HCO CHC C1C HHC . -HCO HHC CHC . . -HCO NA FE C4A . -HCO C4A NA C3A . -HCO C3A C4A C2A . -HCO CMA C3A HMA1 . -HCO HMA3 CMA . . -HCO HMA2 CMA . . -HCO HMA1 CMA . . -HCO C2A C3A CAA . -HCO C1A C2A . . -HCO CAA C2A CBA . -HCO HAA1 CAA . . -HCO HAA2 CAA . . -HCO CBA CAA CGA . -HCO HBA1 CBA . . -HCO HBA2 CBA . . -HCO CGA CBA O2A . -HCO O1A CGA . . -HCO O2A CGA . END -HCO CHA C1A . ADD -HCO CHB C4A . ADD -HCO CHC C4B . ADD -HCO CHD C4C . ADD -HCO NA C1A . ADD -HCO NB C1B . ADD -HCO NC C1C . ADD -HCO ND C1D . ADD +HCO O2D n/a CGD START +HCO CGD O2D CBD . +HCO O1D CGD . . +HCO CBD CGD CAD . +HCO HBD1 CBD . . +HCO HBD2 CBD . . +HCO CAD CBD C3D . +HCO HAD1 CAD . . +HCO HAD2 CAD . . +HCO C3D CAD C4D . +HCO C2D C3D C1D . +HCO CMD C2D HMD1 . +HCO HMD3 CMD . . +HCO HMD2 CMD . . +HCO HMD1 CMD . . +HCO C1D C2D CHD . +HCO CHD C1D HHD . +HCO HHD CHD . . +HCO C4D C3D ND . +HCO CHA C4D HHA . +HCO HHA CHA . . +HCO ND C4D FE . +HCO FE ND NA . +HCO NB FE C4B . +HCO C4B NB C3B . +HCO C3B C4B C2B . +HCO H3B3 C3B . . +HCO CAB C3B CBB . +HCO OAB CAB HOAB . +HCO HOAB OAB . . +HCO CBB CAB HBB1 . +HCO HBB2 CBB . . +HCO HBB1 CBB . . +HCO C2B C3B C1B . +HCO CMB C2B HMB1 . +HCO HMB3 CMB . . +HCO HMB2 CMB . . +HCO HMB1 CMB . . +HCO C1B C2B CHB . +HCO CHB C1B HHB . +HCO HHB CHB . . +HCO NC FE C4C . +HCO C4C NC C3C . +HCO C3C C4C C2C . +HCO H3C3 C3C . . +HCO CAC C3C CBC . +HCO HAC CAC . . +HCO CBC CAC HBC1 . +HCO HBC2 CBC . . +HCO HBC1 CBC . . +HCO C2C C3C C1C . +HCO CMC C2C HMC1 . +HCO HMC3 CMC . . +HCO HMC2 CMC . . +HCO HMC1 CMC . . +HCO C1C C2C CHC . +HCO CHC C1C HHC . +HCO HHC CHC . . +HCO NA FE C4A . +HCO C4A NA C3A . +HCO C3A C4A C2A . +HCO CMA C3A HMA1 . +HCO HMA3 CMA . . +HCO HMA2 CMA . . +HCO HMA1 CMA . . +HCO C2A C3A CAA . +HCO C1A C2A . . +HCO CAA C2A CBA . +HCO HAA1 CAA . . +HCO HAA2 CAA . . +HCO CBA CAA CGA . +HCO HBA1 CBA . . +HCO HBA2 CBA . . +HCO CGA CBA O2A . +HCO O1A CGA . . +HCO O2A CGA . END +HCO CHA C1A . ADD +HCO CHB C4A . ADD +HCO CHC C4B . ADD +HCO CHD C4C . ADD +HCO NA C1A . ADD +HCO NB C1B . ADD +HCO NC C1C . ADD +HCO ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HCO CHA C(C[5a]C[5a]N[5a])2(H) +HCO CHB C(C[5a]C[5a]N[5a])2(H) +HCO CHC C(C[5a]C[5a]N[5a])2(H) +HCO CHD C(C[5a]C[5a]N[5a])2(H) +HCO NA N[5a](C[5a]C[5a]C)2{2|C<4>} +HCO NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HCO NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HCO ND N[5a](C[5a]C[5a]C)2{2|C<4>} +HCO C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HCO C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HCO C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HCO C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HCO CMA C(C[5a]C[5a]2)(H)3 +HCO CAA C(C[5a]C[5a]2)(CCHH)(H)2 +HCO CBA C(CC[5a]HH)(COO)(H)2 +HCO CGA C(CCHH)(O)2 +HCO O1A O(CCO) +HCO O2A O(CCO) +HCO C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HCO C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HCO C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO){1|C<3>} +HCO C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HCO CMB C(C[5a]C[5a]2)(H)3 +HCO CAB C(C[5a]C[5a]2)(CHH)(O) +HCO CBB C(CC[5a]O)(H)2 +HCO OAB O(CC[5a]C) +HCO C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HCO C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HCO C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HCO C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HCO CMC C(C[5a]C[5a]2)(H)3 +HCO CAC C(C[5a]C[5a]2)(CHH)(H) +HCO CBC C(CC[5a]H)(H)2 +HCO C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HCO C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HCO C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HCO C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HCO CMD C(C[5a]C[5a]2)(H)3 +HCO CAD C(C[5a]C[5a]2)(CCHH)(H)2 +HCO CBD C(CC[5a]HH)(COO)(H)2 +HCO CGD C(CCHH)(O)2 +HCO O1D O(CCO) +HCO O2D O(CCO) +HCO HHA H(CC[5a]2) +HCO HHB H(CC[5a]2) +HCO HHC H(CC[5a]2) +HCO HHD H(CC[5a]2) +HCO HMA1 H(CC[5a]HH) +HCO HMA2 H(CC[5a]HH) +HCO HMA3 H(CC[5a]HH) +HCO HAA1 H(CC[5a]CH) +HCO HAA2 H(CC[5a]CH) +HCO HBA1 H(CCCH) +HCO HBA2 H(CCCH) +HCO HMB1 H(CC[5a]HH) +HCO HMB2 H(CC[5a]HH) +HCO HMB3 H(CC[5a]HH) +HCO HBB1 H(CCH) +HCO HBB2 H(CCH) +HCO HMC1 H(CC[5a]HH) +HCO HMC2 H(CC[5a]HH) +HCO HMC3 H(CC[5a]HH) +HCO HAC H(CC[5a]C) +HCO HBC1 H(CCH) +HCO HBC2 H(CCH) +HCO HMD1 H(CC[5a]HH) +HCO HMD2 H(CC[5a]HH) +HCO HMD3 H(CC[5a]HH) +HCO HAD1 H(CC[5a]CH) +HCO HAD2 H(CC[5a]CH) +HCO HBD1 H(CCCH) +HCO HBD2 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HCO NA FE single 2.090 0.020 2.090 0.020 -HCO NB FE single 2.090 0.020 2.090 0.020 -HCO NC FE single 2.090 0.020 2.090 0.020 -HCO FE ND single 2.090 0.020 2.090 0.020 -HCO CHA C1A double 1.483 0.020 1.483 0.020 -HCO CHA C4D single 1.483 0.020 1.483 0.020 -HCO HHA CHA single 1.082 0.013 0.975 0.010 -HCO CHB C4A double 1.483 0.020 1.483 0.020 -HCO CHB C1B single 1.483 0.020 1.483 0.020 -HCO HHB CHB single 1.082 0.013 0.975 0.010 -HCO CHC C4B double 1.483 0.020 1.483 0.020 -HCO CHC C1C single 1.483 0.020 1.483 0.020 -HCO HHC CHC single 1.082 0.013 0.975 0.010 -HCO CHD C4C double 1.483 0.020 1.483 0.020 -HCO CHD C1D single 1.483 0.020 1.483 0.020 -HCO HHD CHD single 1.082 0.013 0.975 0.010 -HCO NA C1A single 1.337 0.020 1.337 0.020 -HCO C4A NA single 1.337 0.020 1.337 0.020 -HCO NB C1B single 1.337 0.020 1.337 0.020 -HCO C4B NB single 1.337 0.020 1.337 0.020 -HCO NC C1C single 1.337 0.020 1.337 0.020 -HCO C4C NC single 1.337 0.020 1.337 0.020 -HCO ND C1D single 1.337 0.020 1.337 0.020 -HCO ND C4D single 1.337 0.020 1.337 0.020 -HCO C1A C2A single 1.490 0.020 1.490 0.020 -HCO C2A C3A double 1.490 0.020 1.490 0.020 -HCO CAA C2A single 1.510 0.020 1.510 0.020 -HCO C3A C4A single 1.490 0.020 1.490 0.020 -HCO CMA C3A single 1.506 0.020 1.506 0.020 -HCO HMA1 CMA single 1.089 0.010 0.989 0.005 -HCO HMA2 CMA single 1.089 0.010 0.989 0.005 -HCO HMA3 CMA single 1.089 0.010 0.989 0.005 -HCO CBA CAA single 1.524 0.020 1.524 0.020 -HCO HAA1 CAA single 1.089 0.010 0.989 0.005 -HCO HAA2 CAA single 1.089 0.010 0.989 0.005 -HCO CGA CBA single 1.510 0.020 1.510 0.020 -HCO HBA1 CBA single 1.089 0.010 0.989 0.005 -HCO HBA2 CBA single 1.089 0.010 0.989 0.005 -HCO O1A CGA deloc 1.250 0.020 1.250 0.020 -HCO O2A CGA deloc 1.250 0.020 1.250 0.020 -HCO C1B C2B double 1.490 0.020 1.490 0.020 -HCO C2B C3B single 1.480 0.020 1.480 0.020 -HCO CMB C2B single 1.506 0.020 1.506 0.020 -HCO C3B C4B single 1.480 0.020 1.480 0.020 -HCO CAB C3B single 1.500 0.020 1.500 0.020 -HCO H3B3 C3B single 1.089 0.010 0.989 0.005 -HCO HMB1 CMB single 1.089 0.010 0.989 0.005 -HCO HMB2 CMB single 1.089 0.010 0.989 0.005 -HCO HMB3 CMB single 1.089 0.010 0.989 0.005 -HCO CBB CAB double 1.320 0.020 1.320 0.020 -HCO OAB CAB single 1.330 0.020 1.330 0.020 -HCO HBB1 CBB single 1.082 0.013 0.975 0.010 -HCO HBB2 CBB single 1.082 0.013 0.975 0.010 -HCO C1C C2C double 1.490 0.020 1.490 0.020 -HCO C2C C3C single 1.480 0.020 1.480 0.020 -HCO CMC C2C single 1.506 0.020 1.506 0.020 -HCO C3C C4C single 1.480 0.020 1.480 0.020 -HCO CAC C3C single 1.510 0.020 1.510 0.020 -HCO H3C3 C3C single 1.089 0.010 0.989 0.005 -HCO HMC1 CMC single 1.089 0.010 0.989 0.005 -HCO HMC2 CMC single 1.089 0.010 0.989 0.005 -HCO HMC3 CMC single 1.089 0.010 0.989 0.005 -HCO CBC CAC double 1.320 0.020 1.320 0.020 -HCO HAC CAC single 1.082 0.013 0.975 0.010 -HCO HBC1 CBC single 1.082 0.013 0.975 0.010 -HCO HBC2 CBC single 1.082 0.013 0.975 0.010 -HCO C1D C2D double 1.490 0.020 1.490 0.020 -HCO C2D C3D single 1.490 0.020 1.490 0.020 -HCO CMD C2D single 1.506 0.020 1.506 0.020 -HCO C4D C3D double 1.490 0.020 1.490 0.020 -HCO C3D CAD single 1.510 0.020 1.510 0.020 -HCO HMD1 CMD single 1.089 0.010 0.989 0.005 -HCO HMD2 CMD single 1.089 0.010 0.989 0.005 -HCO HMD3 CMD single 1.089 0.010 0.989 0.005 -HCO CAD CBD single 1.524 0.020 1.524 0.020 -HCO HAD1 CAD single 1.089 0.010 0.989 0.005 -HCO HAD2 CAD single 1.089 0.010 0.989 0.005 -HCO CBD CGD single 1.510 0.020 1.510 0.020 -HCO HBD1 CBD single 1.089 0.010 0.989 0.005 -HCO HBD2 CBD single 1.089 0.010 0.989 0.005 -HCO O1D CGD deloc 1.250 0.020 1.250 0.020 -HCO CGD O2D deloc 1.250 0.020 1.250 0.020 -HCO HOAB OAB single 0.970 0.012 0.839 0.014 +HCO FE NA SINGLE n 1.99 0.07 1.99 0.07 +HCO FE NB SINGLE n 1.99 0.07 1.99 0.07 +HCO FE NC SINGLE n 1.99 0.07 1.99 0.07 +HCO FE ND SINGLE n 1.99 0.07 1.99 0.07 +HCO CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +HCO CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +HCO CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +HCO CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 +HCO CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +HCO CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +HCO CHD C4C DOUBLE n 1.407 0.0200 1.407 0.0200 +HCO CHD C1D SINGLE n 1.393 0.0200 1.393 0.0200 +HCO NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +HCO NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +HCO NB C1B DOUBLE y 1.350 0.0200 1.350 0.0200 +HCO NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +HCO NC C1C DOUBLE y 1.350 0.0200 1.350 0.0200 +HCO NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +HCO ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +HCO ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +HCO C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +HCO C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +HCO C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +HCO C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +HCO C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +HCO CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +HCO CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +HCO CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +HCO CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +HCO C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +HCO C2B C3B DOUBLE y 1.397 0.0200 1.397 0.0200 +HCO C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +HCO C3B C4B SINGLE y 1.390 0.0147 1.390 0.0147 +HCO C3B CAB SINGLE n 1.462 0.0200 1.462 0.0200 +HCO CAB CBB DOUBLE n 1.500 0.0200 1.500 0.0200 +HCO CAB OAB SINGLE n 1.230 0.0152 1.230 0.0152 +HCO C1C C2C SINGLE y 1.379 0.0175 1.379 0.0175 +HCO C2C C3C DOUBLE y 1.401 0.0200 1.401 0.0200 +HCO C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +HCO C3C C4C SINGLE y 1.388 0.0111 1.388 0.0111 +HCO C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +HCO CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +HCO C1D C2D DOUBLE y 1.361 0.0165 1.361 0.0165 +HCO C2D C3D SINGLE y 1.361 0.0149 1.361 0.0149 +HCO C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +HCO C3D C4D DOUBLE y 1.374 0.0147 1.374 0.0147 +HCO C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +HCO CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +HCO CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +HCO CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +HCO CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +HCO CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +HCO CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +HCO CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +HCO CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +HCO CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +HCO CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +HCO CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +HCO CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +HCO CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +HCO CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +HCO CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +HCO CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +HCO CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +HCO CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +HCO CBB HBB1 SINGLE n 1.085 0.0150 0.948 0.0200 +HCO CBB HBB2 SINGLE n 1.085 0.0150 0.948 0.0200 +HCO CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +HCO CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +HCO CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +HCO CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +HCO CBC HBC1 SINGLE n 1.085 0.0150 0.943 0.0100 +HCO CBC HBC2 SINGLE n 1.085 0.0150 0.943 0.0100 +HCO CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +HCO CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +HCO CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +HCO CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +HCO CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +HCO CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +HCO CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -287,157 +360,150 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HCO O2D CGD O1D 123.000 3.000 -HCO O2D CGD CBD 118.500 3.000 -HCO O1D CGD CBD 118.500 3.000 -HCO CGD CBD HBD1 109.470 3.000 -HCO CGD CBD HBD2 109.470 3.000 -HCO CGD CBD CAD 109.470 3.000 -HCO HBD1 CBD HBD2 107.900 3.000 -HCO HBD1 CBD CAD 109.470 3.000 -HCO HBD2 CBD CAD 109.470 3.000 -HCO CBD CAD HAD1 109.470 3.000 -HCO CBD CAD HAD2 109.470 3.000 -HCO CBD CAD C3D 109.470 3.000 -HCO HAD1 CAD HAD2 107.900 3.000 -HCO HAD1 CAD C3D 109.470 3.000 -HCO HAD2 CAD C3D 109.470 3.000 -HCO CAD C3D C2D 126.000 3.000 -HCO CAD C3D C4D 126.000 3.000 -HCO C2D C3D C4D 108.000 3.000 -HCO C3D C2D CMD 126.000 3.000 -HCO C3D C2D C1D 108.000 3.000 -HCO CMD C2D C1D 126.000 3.000 -HCO C2D CMD HMD3 109.470 3.000 -HCO C2D CMD HMD2 109.470 3.000 -HCO C2D CMD HMD1 109.470 3.000 -HCO HMD3 CMD HMD2 109.470 3.000 -HCO HMD3 CMD HMD1 109.470 3.000 -HCO HMD2 CMD HMD1 109.470 3.000 -HCO C2D C1D CHD 117.000 3.000 -HCO C2D C1D ND 108.000 3.000 -HCO CHD C1D ND 108.000 3.000 -HCO C1D CHD HHD 120.000 3.000 -HCO C1D CHD C4C 120.000 3.000 -HCO HHD CHD C4C 120.000 3.000 -HCO C3D C4D CHA 117.000 3.000 -HCO C3D C4D ND 108.000 3.000 -HCO CHA C4D ND 108.000 3.000 -HCO C4D CHA HHA 120.000 3.000 -HCO C4D CHA C1A 120.000 3.000 -HCO HHA CHA C1A 120.000 3.000 -HCO C4D ND FE 126.000 3.000 -HCO C4D ND C1D 108.000 3.000 -HCO FE ND C1D 126.000 3.000 -HCO ND FE NB 90.000 3.000 -HCO ND FE NC 90.000 3.000 -HCO ND FE NA 90.000 3.000 -HCO NB FE NC 90.000 3.000 -HCO NB FE NA 90.000 3.000 -HCO NC FE NA 180.000 3.000 -HCO FE NB C4B 126.000 3.000 -HCO FE NB C1B 126.000 3.000 -HCO C4B NB C1B 108.000 3.000 -HCO NB C4B C3B 126.000 3.000 -HCO NB C4B CHC 108.000 3.000 -HCO C3B C4B CHC 108.000 3.000 -HCO C4B C3B H3B3 109.470 3.000 -HCO C4B C3B CAB 109.500 3.000 -HCO C4B C3B C2B 109.500 3.000 -HCO H3B3 C3B CAB 108.810 3.000 -HCO H3B3 C3B C2B 109.470 3.000 -HCO CAB C3B C2B 109.500 3.000 -HCO C3B CAB OAB 120.000 3.000 -HCO C3B CAB CBB 120.000 3.000 -HCO OAB CAB CBB 120.000 3.000 -HCO CAB OAB HOAB 109.470 3.000 -HCO CAB CBB HBB2 120.000 3.000 -HCO CAB CBB HBB1 120.000 3.000 -HCO HBB2 CBB HBB1 120.000 3.000 -HCO C3B C2B CMB 108.000 3.000 -HCO C3B C2B C1B 126.000 3.000 -HCO CMB C2B C1B 126.000 3.000 -HCO C2B CMB HMB3 109.470 3.000 -HCO C2B CMB HMB2 109.470 3.000 -HCO C2B CMB HMB1 109.470 3.000 -HCO HMB3 CMB HMB2 109.470 3.000 -HCO HMB3 CMB HMB1 109.470 3.000 -HCO HMB2 CMB HMB1 109.470 3.000 -HCO C2B C1B CHB 117.000 3.000 -HCO C2B C1B NB 108.000 3.000 -HCO CHB C1B NB 108.000 3.000 -HCO C1B CHB HHB 120.000 3.000 -HCO C1B CHB C4A 120.000 3.000 -HCO HHB CHB C4A 120.000 3.000 -HCO FE NC C4C 126.000 3.000 -HCO FE NC C1C 126.000 3.000 -HCO C4C NC C1C 108.000 3.000 -HCO NC C4C C3C 126.000 3.000 -HCO NC C4C CHD 108.000 3.000 -HCO C3C C4C CHD 108.000 3.000 -HCO C4C C3C H3C3 109.470 3.000 -HCO C4C C3C CAC 109.500 3.000 -HCO C4C C3C C2C 109.500 3.000 -HCO H3C3 C3C CAC 108.810 3.000 -HCO H3C3 C3C C2C 109.470 3.000 -HCO CAC C3C C2C 109.500 3.000 -HCO C3C CAC HAC 120.000 3.000 -HCO C3C CAC CBC 120.000 3.000 -HCO HAC CAC CBC 120.000 3.000 -HCO CAC CBC HBC2 120.000 3.000 -HCO CAC CBC HBC1 120.000 3.000 -HCO HBC2 CBC HBC1 120.000 3.000 -HCO C3C C2C CMC 108.000 3.000 -HCO C3C C2C C1C 126.000 3.000 -HCO CMC C2C C1C 126.000 3.000 -HCO C2C CMC HMC3 109.470 3.000 -HCO C2C CMC HMC2 109.470 3.000 -HCO C2C CMC HMC1 109.470 3.000 -HCO HMC3 CMC HMC2 109.470 3.000 -HCO HMC3 CMC HMC1 109.470 3.000 -HCO HMC2 CMC HMC1 109.470 3.000 -HCO C2C C1C CHC 117.000 3.000 -HCO C2C C1C NC 108.000 3.000 -HCO CHC C1C NC 108.000 3.000 -HCO C1C CHC HHC 120.000 3.000 -HCO C1C CHC C4B 120.000 3.000 -HCO HHC CHC C4B 120.000 3.000 -HCO FE NA C4A 126.000 3.000 -HCO FE NA C1A 126.000 3.000 -HCO C4A NA C1A 108.000 3.000 -HCO NA C4A C3A 108.000 3.000 -HCO NA C4A CHB 108.000 3.000 -HCO C3A C4A CHB 117.000 3.000 -HCO C4A C3A CMA 126.000 3.000 -HCO C4A C3A C2A 108.000 3.000 -HCO CMA C3A C2A 126.000 3.000 -HCO C3A CMA HMA3 109.470 3.000 -HCO C3A CMA HMA2 109.470 3.000 -HCO C3A CMA HMA1 109.470 3.000 -HCO HMA3 CMA HMA2 109.470 3.000 -HCO HMA3 CMA HMA1 109.470 3.000 -HCO HMA2 CMA HMA1 109.470 3.000 -HCO C3A C2A C1A 108.000 3.000 -HCO C3A C2A CAA 126.000 3.000 -HCO C1A C2A CAA 126.000 3.000 -HCO C2A C1A CHA 117.000 3.000 -HCO C2A C1A NA 108.000 3.000 -HCO CHA C1A NA 108.000 3.000 -HCO C2A CAA HAA1 109.470 3.000 -HCO C2A CAA HAA2 109.470 3.000 -HCO C2A CAA CBA 109.470 3.000 -HCO HAA1 CAA HAA2 107.900 3.000 -HCO HAA1 CAA CBA 109.470 3.000 -HCO HAA2 CAA CBA 109.470 3.000 -HCO CAA CBA HBA1 109.470 3.000 -HCO CAA CBA HBA2 109.470 3.000 -HCO CAA CBA CGA 109.470 3.000 -HCO HBA1 CBA HBA2 107.900 3.000 -HCO HBA1 CBA CGA 109.470 3.000 -HCO HBA2 CBA CGA 109.470 3.000 -HCO CBA CGA O1A 118.500 3.000 -HCO CBA CGA O2A 118.500 3.000 -HCO O1A CGA O2A 123.000 3.000 +HCO FE NA C1A 127.3755 5.0 +HCO FE NA C4A 127.3755 5.0 +HCO FE NB C1B 127.1020 5.0 +HCO FE NB C4B 127.1020 5.0 +HCO FE NC C1C 127.1020 5.0 +HCO FE NC C4C 127.1020 5.0 +HCO FE ND C1D 127.3755 5.0 +HCO FE ND C4D 127.3755 5.0 +HCO C1A CHA C4D 124.237 3.00 +HCO C1A CHA HHA 117.882 3.00 +HCO C4D CHA HHA 117.882 3.00 +HCO C4A CHB C1B 124.237 3.00 +HCO C4A CHB HHB 117.882 3.00 +HCO C1B CHB HHB 117.882 3.00 +HCO C4B CHC C1C 124.237 3.00 +HCO C4B CHC HHC 117.882 3.00 +HCO C1C CHC HHC 117.882 3.00 +HCO C4C CHD C1D 124.237 3.00 +HCO C4C CHD HHD 117.882 3.00 +HCO C1D CHD HHD 117.882 3.00 +HCO C1A NA C4A 105.249 3.00 +HCO C1B NB C4B 105.796 3.00 +HCO C1C NC C4C 105.796 3.00 +HCO C1D ND C4D 105.249 3.00 +HCO CHA C1A NA 122.751 3.00 +HCO CHA C1A C2A 128.506 3.00 +HCO NA C1A C2A 108.743 1.50 +HCO C1A C2A C3A 108.632 3.00 +HCO C1A C2A CAA 125.377 3.00 +HCO C3A C2A CAA 125.990 1.50 +HCO C2A C3A C4A 108.632 3.00 +HCO C2A C3A CMA 124.744 3.00 +HCO C4A C3A CMA 126.624 1.50 +HCO CHB C4A NA 122.751 3.00 +HCO CHB C4A C3A 128.506 3.00 +HCO NA C4A C3A 108.743 1.50 +HCO C3A CMA HMA1 109.572 1.50 +HCO C3A CMA HMA2 109.572 1.50 +HCO C3A CMA HMA3 109.572 1.50 +HCO HMA1 CMA HMA2 109.322 1.87 +HCO HMA1 CMA HMA3 109.322 1.87 +HCO HMA2 CMA HMA3 109.322 1.87 +HCO C2A CAA CBA 113.932 3.00 +HCO C2A CAA HAA1 109.001 1.50 +HCO C2A CAA HAA2 109.001 1.50 +HCO CBA CAA HAA1 108.631 1.50 +HCO CBA CAA HAA2 108.631 1.50 +HCO HAA1 CAA HAA2 107.419 2.31 +HCO CAA CBA CGA 114.716 3.00 +HCO CAA CBA HBA1 108.790 1.50 +HCO CAA CBA HBA2 108.790 1.50 +HCO CGA CBA HBA1 108.586 1.50 +HCO CGA CBA HBA2 108.586 1.50 +HCO HBA1 CBA HBA2 107.505 1.50 +HCO CBA CGA O1A 117.968 3.00 +HCO CBA CGA O2A 117.968 3.00 +HCO O1A CGA O2A 124.063 1.82 +HCO CHB C1B NB 122.477 3.00 +HCO CHB C1B C2B 128.232 3.00 +HCO NB C1B C2B 109.291 1.50 +HCO C1B C2B C3B 108.186 3.00 +HCO C1B C2B CMB 125.622 1.50 +HCO C3B C2B CMB 126.192 1.55 +HCO C2B C3B C4B 107.432 3.00 +HCO C2B C3B CAB 125.770 3.00 +HCO C4B C3B CAB 126.798 3.00 +HCO CHC C4B NB 121.757 3.00 +HCO CHC C4B C3B 128.949 3.00 +HCO NB C4B C3B 109.294 2.29 +HCO C2B CMB HMB1 109.572 1.50 +HCO C2B CMB HMB2 109.572 1.50 +HCO C2B CMB HMB3 109.572 1.50 +HCO HMB1 CMB HMB2 109.322 1.87 +HCO HMB1 CMB HMB3 109.322 1.87 +HCO HMB2 CMB HMB3 109.322 1.87 +HCO C3B CAB CBB 124.609 3.00 +HCO C3B CAB OAB 116.925 3.00 +HCO CBB CAB OAB 118.467 3.00 +HCO CAB CBB HBB1 120.078 3.00 +HCO CAB CBB HBB2 120.078 3.00 +HCO HBB1 CBB HBB2 119.844 3.00 +HCO CHC C1C NC 122.477 3.00 +HCO CHC C1C C2C 128.232 3.00 +HCO NC C1C C2C 109.291 1.50 +HCO C1C C2C C3C 108.186 3.00 +HCO C1C C2C CMC 126.778 1.50 +HCO C3C C2C CMC 125.036 3.00 +HCO C2C C3C C4C 107.432 3.00 +HCO C2C C3C CAC 125.770 3.00 +HCO C4C C3C CAC 126.798 3.00 +HCO CHD C4C NC 121.757 3.00 +HCO CHD C4C C3C 128.949 3.00 +HCO NC C4C C3C 109.294 2.29 +HCO C2C CMC HMC1 109.572 1.50 +HCO C2C CMC HMC2 109.572 1.50 +HCO C2C CMC HMC3 109.572 1.50 +HCO HMC1 CMC HMC2 109.322 1.87 +HCO HMC1 CMC HMC3 109.322 1.87 +HCO HMC2 CMC HMC3 109.322 1.87 +HCO C3C CAC CBC 127.109 3.00 +HCO C3C CAC HAC 116.019 1.61 +HCO CBC CAC HAC 116.872 2.59 +HCO CAC CBC HBC1 119.970 1.50 +HCO CAC CBC HBC2 119.970 1.50 +HCO HBC1 CBC HBC2 120.061 1.50 +HCO CHD C1D ND 122.751 3.00 +HCO CHD C1D C2D 128.506 3.00 +HCO ND C1D C2D 108.743 1.50 +HCO C1D C2D C3D 108.632 3.00 +HCO C1D C2D CMD 126.624 1.50 +HCO C3D C2D CMD 124.744 3.00 +HCO C2D C3D C4D 108.632 3.00 +HCO C2D C3D CAD 125.990 1.50 +HCO C4D C3D CAD 125.377 3.00 +HCO CHA C4D ND 122.751 3.00 +HCO CHA C4D C3D 128.506 3.00 +HCO ND C4D C3D 108.743 1.50 +HCO C2D CMD HMD1 109.572 1.50 +HCO C2D CMD HMD2 109.572 1.50 +HCO C2D CMD HMD3 109.572 1.50 +HCO HMD1 CMD HMD2 109.322 1.87 +HCO HMD1 CMD HMD3 109.322 1.87 +HCO HMD2 CMD HMD3 109.322 1.87 +HCO C3D CAD CBD 113.932 3.00 +HCO C3D CAD HAD1 109.001 1.50 +HCO C3D CAD HAD2 109.001 1.50 +HCO CBD CAD HAD1 108.631 1.50 +HCO CBD CAD HAD2 108.631 1.50 +HCO HAD1 CAD HAD2 107.419 2.31 +HCO CAD CBD CGD 114.716 3.00 +HCO CAD CBD HBD1 108.790 1.50 +HCO CAD CBD HBD2 108.790 1.50 +HCO CGD CBD HBD1 108.586 1.50 +HCO CGD CBD HBD2 108.586 1.50 +HCO HBD1 CBD HBD2 107.505 1.50 +HCO CBD CGD O1D 117.968 3.00 +HCO CBD CGD O2D 117.968 3.00 +HCO O1D CGD O2D 124.063 1.82 +HCO NA FE NB 89.85 5.66 +HCO NA FE ND 89.85 5.66 +HCO NA FE NC 180.0 14.24 +HCO NB FE ND 180.0 14.24 +HCO NB FE NC 89.85 5.66 +HCO ND FE NC 89.85 5.66 loop_ _chem_comp_tor.comp_id @@ -449,149 +515,180 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HCO var_1 O2D CGD CBD CAD 180.000 20.000 3 -HCO var_2 CGD CBD CAD C3D 180.000 20.000 3 -HCO var_3 CBD CAD C3D C4D 0.000 20.000 2 -HCO CONST_1 CAD C3D C2D C1D 0.000 0.000 0 -HCO var_4 C3D C2D CMD HMD1 -93.738 20.000 3 -HCO CONST_2 C3D C2D C1D CHD 0.000 0.000 0 -HCO var_5 C2D C1D CHD C4C -161.582 20.000 3 -HCO var_6 C1D CHD C4C NC 0.114 20.000 3 -HCO CONST_3 CAD C3D C4D ND 0.000 0.000 0 -HCO var_7 C3D C4D CHA C1A 174.111 20.000 3 -HCO var_8 C4D CHA C1A C2A 167.588 20.000 3 -HCO CONST_4 C3D C4D ND FE -163.315 0.000 0 -HCO CONST_5 C4D ND C1D C2D -15.679 0.000 0 -HCO var_9 C4D ND FE NA -10.925 20.000 3 -HCO var_10 ND FE NB C4B 84.466 20.000 3 -HCO CONST_6 FE NB C1B C2B 173.271 0.000 0 -HCO CONST_7 FE NB C4B C3B -164.991 0.000 0 -HCO CONST_8 NB C4B C3B C2B -18.435 0.000 0 -HCO var_11 C4B C3B CAB CBB 180.000 20.000 3 -HCO var_12 C3B CAB OAB HOAB 180.000 20.000 3 -HCO CONST_9 C3B CAB CBB HBB1 0.040 0.000 0 -HCO CONST_10 C4B C3B C2B C1B 13.001 0.000 0 -HCO var_13 C3B C2B CMB HMB1 90.020 20.000 3 -HCO CONST_11 C3B C2B C1B CHB 0.000 0.000 0 -HCO var_14 C2B C1B CHB C4A -167.833 20.000 3 -HCO var_15 C1B CHB C4A NA -1.315 20.000 3 -HCO var_16 ND FE NC C4C 17.599 20.000 3 -HCO CONST_12 FE NC C1C C2C -168.604 0.000 0 -HCO CONST_13 FE NC C4C C3C 159.629 0.000 0 -HCO CONST_14 NC C4C C3C C2C 21.279 0.000 0 -HCO var_17 C4C C3C CAC CBC 119.925 20.000 3 -HCO CONST_15 C3C CAC CBC HBC1 0.077 0.000 0 -HCO CONST_16 C4C C3C C2C C1C -14.342 0.000 0 -HCO var_18 C3C C2C CMC HMC1 179.734 20.000 3 -HCO CONST_17 C3C C2C C1C CHC 0.000 0.000 0 -HCO var_19 C2C C1C CHC C4B 168.455 20.000 3 -HCO var_20 C1C CHC C4B NB -0.764 20.000 3 -HCO var_21 ND FE NA C4A 179.114 20.000 3 -HCO CONST_18 FE NA C1A C2A -166.580 0.000 0 -HCO CONST_19 FE NA C4A C3A 164.876 0.000 0 -HCO CONST_20 NA C4A C3A C2A 0.000 0.000 0 -HCO var_22 C4A C3A CMA HMA1 179.873 20.000 3 -HCO CONST_21 C4A C3A C2A CAA 0.000 0.000 0 -HCO CONST_22 C3A C2A C1A CHA 0.000 0.000 0 -HCO var_23 C3A C2A CAA CBA 0.000 20.000 2 -HCO var_24 C2A CAA CBA CGA 180.000 20.000 3 -HCO var_25 CAA CBA CGA O2A 180.000 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -HCO chir_01 C3B C2B C4B CAB negativ -HCO chir_02 C3C C2C C4C CAC positiv +HCO sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +HCO sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +HCO const_0 CMA C3A C4A CHB 0.000 0.0 1 +HCO sp2_sp3_1 C2A C3A CMA HMA1 150.000 20.0 6 +HCO sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +HCO sp2_sp3_2 O1A CGA CBA CAA 120.000 20.0 6 +HCO const_1 CHB C1B C2B CMB 0.000 0.0 1 +HCO const_2 CMB C2B C3B CAB 0.000 0.0 1 +HCO sp2_sp3_3 C1B C2B CMB HMB1 150.000 20.0 6 +HCO sp2_sp2_3 NA C4A CHB C1B 0.000 5.0 2 +HCO sp2_sp2_4 NB C1B CHB C4A 0.000 5.0 2 +HCO const_3 CAB C3B C4B CHC 0.000 0.0 1 +HCO sp2_sp2_5 C2B C3B CAB CBB 180.000 5.0 2 +HCO sp2_sp2_6 OAB CAB CBB HBB1 0.000 5.0 2 +HCO const_4 CHC C1C C2C CMC 0.000 0.0 1 +HCO const_5 CMC C2C C3C CAC 0.000 0.0 1 +HCO sp2_sp3_4 C1C C2C CMC HMC1 150.000 20.0 6 +HCO const_6 CAC C3C C4C CHD 0.000 0.0 1 +HCO sp2_sp2_7 C2C C3C CAC CBC 180.000 5.0 2 +HCO sp2_sp2_8 NB C4B CHC C1C 0.000 5.0 2 +HCO sp2_sp2_9 NC C1C CHC C4B 0.000 5.0 2 +HCO sp2_sp2_10 C3C CAC CBC HBC1 180.000 5.0 2 +HCO const_7 CHD C1D C2D CMD 0.000 0.0 1 +HCO const_8 CMD C2D C3D CAD 0.000 0.0 1 +HCO sp2_sp3_5 C1D C2D CMD HMD1 150.000 20.0 6 +HCO const_9 CAD C3D C4D CHA 0.000 0.0 1 +HCO sp2_sp3_6 C2D C3D CAD CBD -90.000 20.0 6 +HCO sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +HCO sp2_sp3_7 O1D CGD CBD CAD 120.000 20.0 6 +HCO sp2_sp2_11 NC C4C CHD C1D 0.000 5.0 2 +HCO sp2_sp2_12 ND C1D CHD C4C 0.000 5.0 2 +HCO const_10 CHB C4A NA C1A 180.000 0.0 1 +HCO const_11 CHA C1A NA C4A 180.000 0.0 1 +HCO const_12 CHB C1B NB C4B 180.000 0.0 1 +HCO const_13 CHC C4B NB C1B 180.000 0.0 1 +HCO const_14 CHC C1C NC C4C 180.000 0.0 1 +HCO const_15 CHD C4C NC C1C 180.000 0.0 1 +HCO const_16 CHD C1D ND C4D 180.000 0.0 1 +HCO const_17 CHA C4D ND C1D 180.000 0.0 1 +HCO const_18 CHA C1A C2A CAA 0.000 0.0 1 +HCO const_19 CAA C2A C3A CMA 0.000 0.0 1 +HCO sp2_sp3_8 C1A C2A CAA CBA -90.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HCO plan-1 CHA 0.020 -HCO plan-1 C1A 0.020 -HCO plan-1 C4D 0.020 -HCO plan-1 HHA 0.020 -HCO plan-2 CHB 0.020 -HCO plan-2 C4A 0.020 -HCO plan-2 C1B 0.020 -HCO plan-2 HHB 0.020 -HCO plan-3 CHC 0.020 -HCO plan-3 C4B 0.020 -HCO plan-3 C1C 0.020 -HCO plan-3 HHC 0.020 -HCO plan-4 CHD 0.020 -HCO plan-4 C4C 0.020 -HCO plan-4 C1D 0.020 -HCO plan-4 HHD 0.020 -HCO plan-5 NA 0.020 -HCO plan-5 FE 0.020 -HCO plan-5 C1A 0.020 -HCO plan-5 C4A 0.020 -HCO plan-5 C2A 0.020 -HCO plan-5 C3A 0.020 -HCO plan-5 CHA 0.020 -HCO plan-5 CAA 0.020 -HCO plan-5 CMA 0.020 -HCO plan-5 CHB 0.020 -HCO plan-5 HHA 0.020 -HCO plan-5 HHB 0.020 -HCO plan-6 NB 0.020 -HCO plan-6 FE 0.020 -HCO plan-6 C1B 0.020 -HCO plan-6 C4B 0.020 -HCO plan-6 C2B 0.020 -HCO plan-6 C3B 0.020 -HCO plan-6 CHB 0.020 -HCO plan-6 CMB 0.020 -HCO plan-6 CHC 0.020 -HCO plan-6 HHB 0.020 -HCO plan-6 HHC 0.020 -HCO plan-7 NC 0.020 -HCO plan-7 FE 0.020 -HCO plan-7 C1C 0.020 -HCO plan-7 C4C 0.020 -HCO plan-7 C2C 0.020 -HCO plan-7 C3C 0.020 -HCO plan-7 CHC 0.020 -HCO plan-7 CMC 0.020 -HCO plan-7 CHD 0.020 -HCO plan-7 HHC 0.020 -HCO plan-7 HHD 0.020 -HCO plan-8 ND 0.020 -HCO plan-8 FE 0.020 -HCO plan-8 C1D 0.020 -HCO plan-8 C4D 0.020 -HCO plan-8 C2D 0.020 -HCO plan-8 C3D 0.020 -HCO plan-8 CHD 0.020 -HCO plan-8 CMD 0.020 -HCO plan-8 CAD 0.020 -HCO plan-8 CHA 0.020 -HCO plan-8 HHD 0.020 -HCO plan-8 HHA 0.020 -HCO plan-9 CGA 0.020 -HCO plan-9 CBA 0.020 -HCO plan-9 O1A 0.020 -HCO plan-9 O2A 0.020 -HCO plan-10 CAB 0.020 -HCO plan-10 C3B 0.020 -HCO plan-10 CBB 0.020 -HCO plan-10 OAB 0.020 -HCO plan-10 HBB1 0.020 -HCO plan-10 HBB2 0.020 -HCO plan-11 CAC 0.020 -HCO plan-11 C3C 0.020 -HCO plan-11 CBC 0.020 -HCO plan-11 HAC 0.020 -HCO plan-11 HBC1 0.020 -HCO plan-11 HBC2 0.020 -HCO plan-12 CGD 0.020 -HCO plan-12 CBD 0.020 -HCO plan-12 O1D 0.020 -HCO plan-12 O2D 0.020 +HCO plan-15 FE 0.060 +HCO plan-15 NA 0.060 +HCO plan-15 C1A 0.060 +HCO plan-15 C4A 0.060 +HCO plan-16 FE 0.060 +HCO plan-16 NB 0.060 +HCO plan-16 C1B 0.060 +HCO plan-16 C4B 0.060 +HCO plan-17 FE 0.060 +HCO plan-17 NC 0.060 +HCO plan-17 C1C 0.060 +HCO plan-17 C4C 0.060 +HCO plan-18 FE 0.060 +HCO plan-18 ND 0.060 +HCO plan-18 C1D 0.060 +HCO plan-18 C4D 0.060 +HCO plan-1 C1A 0.020 +HCO plan-1 C2A 0.020 +HCO plan-1 C3A 0.020 +HCO plan-1 C4A 0.020 +HCO plan-1 CAA 0.020 +HCO plan-1 CHA 0.020 +HCO plan-1 CHB 0.020 +HCO plan-1 CMA 0.020 +HCO plan-1 NA 0.020 +HCO plan-2 C1B 0.020 +HCO plan-2 C2B 0.020 +HCO plan-2 C3B 0.020 +HCO plan-2 C4B 0.020 +HCO plan-2 CAB 0.020 +HCO plan-2 CHB 0.020 +HCO plan-2 CHC 0.020 +HCO plan-2 CMB 0.020 +HCO plan-2 NB 0.020 +HCO plan-3 C1C 0.020 +HCO plan-3 C2C 0.020 +HCO plan-3 C3C 0.020 +HCO plan-3 C4C 0.020 +HCO plan-3 CAC 0.020 +HCO plan-3 CHC 0.020 +HCO plan-3 CHD 0.020 +HCO plan-3 CMC 0.020 +HCO plan-3 NC 0.020 +HCO plan-4 C1D 0.020 +HCO plan-4 C2D 0.020 +HCO plan-4 C3D 0.020 +HCO plan-4 C4D 0.020 +HCO plan-4 CAD 0.020 +HCO plan-4 CHA 0.020 +HCO plan-4 CHD 0.020 +HCO plan-4 CMD 0.020 +HCO plan-4 ND 0.020 +HCO plan-5 C1A 0.020 +HCO plan-5 C4D 0.020 +HCO plan-5 CHA 0.020 +HCO plan-5 HHA 0.020 +HCO plan-6 C1B 0.020 +HCO plan-6 C4A 0.020 +HCO plan-6 CHB 0.020 +HCO plan-6 HHB 0.020 +HCO plan-7 C1C 0.020 +HCO plan-7 C4B 0.020 +HCO plan-7 CHC 0.020 +HCO plan-7 HHC 0.020 +HCO plan-8 C1D 0.020 +HCO plan-8 C4C 0.020 +HCO plan-8 CHD 0.020 +HCO plan-8 HHD 0.020 +HCO plan-9 CBA 0.020 +HCO plan-9 CGA 0.020 +HCO plan-9 O1A 0.020 +HCO plan-9 O2A 0.020 +HCO plan-10 C3B 0.020 +HCO plan-10 CAB 0.020 +HCO plan-10 CBB 0.020 +HCO plan-10 OAB 0.020 +HCO plan-11 CAB 0.020 +HCO plan-11 CBB 0.020 +HCO plan-11 HBB1 0.020 +HCO plan-11 HBB2 0.020 +HCO plan-12 C3C 0.020 +HCO plan-12 CAC 0.020 +HCO plan-12 CBC 0.020 +HCO plan-12 HAC 0.020 +HCO plan-13 CAC 0.020 +HCO plan-13 CBC 0.020 +HCO plan-13 HBC1 0.020 +HCO plan-13 HBC2 0.020 +HCO plan-14 CBD 0.020 +HCO plan-14 CGD 0.020 +HCO plan-14 O1D 0.020 +HCO plan-14 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HCO ring-1 NA YES +HCO ring-1 C1A YES +HCO ring-1 C2A YES +HCO ring-1 C3A YES +HCO ring-1 C4A YES +HCO ring-2 NB YES +HCO ring-2 C1B YES +HCO ring-2 C2B YES +HCO ring-2 C3B YES +HCO ring-2 C4B YES +HCO ring-3 NC YES +HCO ring-3 C1C YES +HCO ring-3 C2C YES +HCO ring-3 C3C YES +HCO ring-3 C4C YES +HCO ring-4 ND YES +HCO ring-4 C1D YES +HCO ring-4 C2D YES +HCO ring-4 C3D YES +HCO ring-4 C4D YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HCO acedrg 311 'dictionary generator' +HCO 'acedrg_database' 12 'data source' +HCO rdkit 2019.09.1 'Chemoinformatics tool' +HCO servalcat 0.4.93 'optimization tool' +HCO metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HDD.cif b/h/HDD.cif index 44ca1c8bd..f2df9d796 100644 --- a/h/HDD.cif +++ b/h/HDD.cif @@ -7,93 +7,94 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HDD HDD 'CIS-HEME D HYDROXYCHLORIN GAMMA-SPIR' NON-POLYMER 75 44 . +HDD HDD "CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE" NON-POLYMER 74 43 . data_comp_HDD loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HDD O2D O O -0.500 0.000 0.000 0.000 -HDD CGD C C 0.000 -1.036 -0.020 -0.701 -HDD CBD C CH2 0.000 -1.130 0.489 -2.121 -HDD HBD1 H H 0.000 -0.451 -0.053 -2.782 -HDD HBD2 H H 0.000 -0.911 1.558 -2.174 -HDD CAD C CH2 0.000 -2.584 0.240 -2.558 -HDD HAD2 H H 0.000 -2.651 -0.439 -3.412 -HDD HAD1 H H 0.000 -3.113 1.167 -2.790 -HDD O1D O O2 -0.500 -2.143 -0.467 -0.325 -HDD C3D C CT 0.000 -3.218 -0.418 -1.332 -HDD C2D C CT 0.000 -3.821 -1.779 -1.668 -HDD OND O OH1 0.000 -2.952 -2.834 -1.288 -HDD HND H H 0.000 -3.409 -3.678 -1.394 -HDD CMD C CH3 0.000 -4.200 -1.860 -3.139 -HDD HMD3 H H 0.000 -3.327 -2.002 -3.720 -HDD HMD2 H H 0.000 -4.861 -2.674 -3.288 -HDD HMD1 H H 0.000 -4.676 -0.960 -3.430 -HDD C1D C C 0.000 -5.064 -1.744 -0.784 -HDD CHD C C1 0.000 -5.610 -2.762 -0.145 -HDD HHD H H 0.000 -5.176 -3.745 -0.222 -HDD C4D C C 0.000 -4.430 0.390 -0.864 -HDD CHA C C1 0.000 -4.413 1.701 -0.685 -HDD HHA H H 0.000 -3.469 2.220 -0.704 -HDD ND N N 0.000 -5.505 -0.443 -0.722 -HDD FE FE FE 0.000 -7.287 0.075 -0.437 -HDD NB N NR5 0.000 -9.116 0.489 -0.443 -HDD C4B C CR5 0.000 -10.131 -0.227 0.113 -HDD C3B C CR5 0.000 -11.379 0.185 -0.576 -HDD CAB C C1 0.000 -12.682 -0.494 -0.510 -HDD HAB H H 0.000 -13.545 -0.048 -0.975 -HDD CBB C C2 0.000 -12.795 -1.657 0.122 -HDD HBB2 H H 0.000 -11.916 -2.156 0.501 -HDD HBB1 H H 0.000 -13.765 -2.109 0.259 -HDD C2B C CR5 0.000 -11.065 1.323 -1.275 -HDD CMB C CH3 0.000 -11.973 2.120 -2.171 -HDD HMB3 H H 0.000 -12.971 2.034 -1.829 -HDD HMB2 H H 0.000 -11.680 3.138 -2.154 -HDD HMB1 H H 0.000 -11.906 1.750 -3.161 -HDD C1B C CR5 0.000 -9.707 1.601 -0.986 -HDD CHB C C1 0.000 -9.065 2.800 -1.112 -HDD HHB H H 0.000 -9.577 3.640 -1.551 -HDD NC N NR5 0.000 -7.634 -1.504 0.528 -HDD C4C C CR5 0.000 -6.797 -2.552 0.661 -HDD C3C C CR5 0.000 -7.232 -3.341 1.746 -HDD CAC C C1 0.000 -6.514 -4.479 2.338 -HDD HAC H H 0.000 -6.133 -5.263 1.706 -HDD CBC C C2 0.000 -6.336 -4.541 3.655 -HDD HBC2 H H 0.000 -5.809 -5.375 4.092 -HDD HBC1 H H 0.000 -6.717 -3.758 4.292 -HDD C2C C CR5 0.000 -8.474 -2.825 2.135 -HDD CMC C CH3 0.000 -9.370 -3.338 3.228 -HDD HMC3 H H 0.000 -8.778 -3.711 4.023 -HDD HMC2 H H 0.000 -9.981 -2.550 3.582 -HDD HMC1 H H 0.000 -9.980 -4.116 2.848 -HDD C1C C CR5 0.000 -8.751 -1.793 1.244 -HDD CHC C C1 0.000 -10.001 -1.191 1.042 -HDD HHC H H 0.000 -10.851 -1.498 1.627 -HDD NA N NR5 0.000 -6.867 1.905 -0.539 -HDD C4A C CR5 0.000 -7.745 2.938 -0.674 -HDD C3A C CR5 0.000 -7.098 4.111 -0.278 -HDD CMA C CH3 0.000 -7.739 5.456 -0.068 -HDD HMA3 H H 0.000 -8.722 5.325 0.304 -HDD HMA2 H H 0.000 -7.169 6.014 0.629 -HDD HMA1 H H 0.000 -7.777 5.977 -0.990 -HDD C2A C CR5 0.000 -5.755 3.811 -0.185 -HDD C1A C CR5 0.000 -5.629 2.456 -0.464 -HDD CAA C CH2 0.000 -4.635 4.759 0.152 -HDD HAA1 H H 0.000 -4.893 5.762 -0.193 -HDD HAA2 H H 0.000 -3.719 4.429 -0.342 -HDD CBA C CH2 0.000 -4.420 4.778 1.667 -HDD HBA1 H H 0.000 -4.164 3.774 2.011 -HDD HBA2 H H 0.000 -5.338 5.106 2.160 -HDD CGA C C 0.000 -3.300 5.727 2.004 -HDD O1A O OC -0.500 -2.710 6.348 1.092 -HDD O2A O OC -0.500 -2.958 5.894 3.196 +HDD FE FE FE FE 2.00 -1.366 5.100 -8.371 +HDD CHA CHA C C1 0 1.842 6.187 -7.892 +HDD CHB CHB C C1 0 -1.762 7.355 -10.917 +HDD CHC CHC C C1 0 -4.532 3.914 -8.925 +HDD CHD CHD C C1 0 -1.017 2.988 -5.679 +HDD NA NA N NRD5 -1 -0.148 6.564 -9.288 +HDD C1A C1A C CR5 0 1.129 6.864 -8.946 +HDD C2A C2A C CR5 0 1.595 7.869 -9.770 +HDD C3A C3A C CR5 0 0.576 8.197 -10.620 +HDD C4A C4A C CR5 0 -0.495 7.389 -10.310 +HDD CMA CMA C CH3 0 0.641 9.261 -11.688 +HDD CAA CAA C CH2 0 2.965 8.497 -9.722 +HDD CBA CBA C CH2 0 3.071 9.690 -8.776 +HDD CGA CGA C C 0 4.382 10.463 -8.873 +HDD O1A O1A O O 0 5.270 10.222 -8.028 +HDD O2A O2A O OC -1 4.502 11.298 -9.794 +HDD NB NB N NRD5 1 -2.914 5.579 -9.726 +HDD C1B C1B C CR5 0 -2.873 6.519 -10.701 +HDD C2B C2B C CR5 0 -4.065 6.501 -11.425 +HDD C3B C3B C CR5 0 -4.892 5.485 -10.873 +HDD C4B C4B C CR5 0 -4.152 4.951 -9.817 +HDD CMB CMB C CH3 0 -4.407 7.375 -12.601 +HDD CAB CAB C C1 0 -6.275 5.051 -11.241 +HDD CBB CBB C C2 0 -7.228 5.533 -12.011 +HDD NC NC N NRD5 -1 -2.616 3.663 -7.452 +HDD C1C C1C C CR5 0 -3.865 3.312 -7.842 +HDD C2C C2C C CR5 0 -4.355 2.305 -7.009 +HDD C3C C3C C CR5 0 -3.341 1.996 -6.063 +HDD C4C C4C C CR5 0 -2.296 2.873 -6.354 +HDD CMC CMC C CH3 0 -5.695 1.629 -7.118 +HDD CAC CAC C C1 0 -3.327 1.022 -4.931 +HDD CBC CBC C C2 0 -4.249 0.327 -4.300 +HDD ND ND N NRD5 1 0.213 4.600 -7.028 +HDD C1D C1D C CR5 0 0.124 3.745 -5.969 +HDD C2D C2D C CT 0 1.399 3.802 -5.102 +HDD C3D C3D C CT 0 2.437 4.452 -6.093 +HDD C4D C4D C CR5 0 1.465 5.143 -7.043 +HDD CMD CMD C CH3 0 1.801 2.497 -4.414 +HDD CAD CAD C CH2 0 3.530 3.661 -6.802 +HDD CBD CBD C CH2 0 4.804 3.956 -6.029 +HDD CGD CGD C CR5 0 4.506 5.236 -5.316 +HDD O1D O1D O O 0 3.175 5.498 -5.369 +HDD O2D O2D O O 0 5.262 5.986 -4.755 +HDD OND OND O OH1 0 1.139 4.718 -4.038 +HDD HHA HHA H H 0 2.718 6.503 -7.744 +HDD HHB HHB H H 0 -1.904 8.033 -11.560 +HDD HHC HHC H H 0 -5.399 3.572 -9.084 +HDD HHD HHD H H 0 -0.983 2.489 -4.880 +HDD HMA1 HMA1 H H 0 -0.071 9.134 -12.333 +HDD HMA2 HMA2 H H 0 1.491 9.211 -12.154 +HDD HMA3 HMA3 H H 0 0.550 10.137 -11.279 +HDD HAA1 HAA1 H H 0 3.233 8.784 -10.622 +HDD HAA2 HAA2 H H 0 3.622 7.821 -9.446 +HDD HBA1 HBA1 H H 0 2.963 9.370 -7.850 +HDD HBA2 HBA2 H H 0 2.327 10.308 -8.963 +HDD HMB1 HMB1 H H 0 -4.973 6.886 -13.219 +HDD HMB2 HMB2 H H 0 -3.600 7.641 -13.068 +HDD HMB3 HMB3 H H 0 -4.877 8.167 -12.293 +HDD HAB HAB H H 0 -6.548 4.230 -10.864 +HDD HBB1 HBB1 H H 0 -8.030 5.049 -12.120 +HDD HBB2 HBB2 H H 0 -7.126 6.369 -12.432 +HDD HMC1 HMC1 H H 0 -5.628 0.714 -6.802 +HDD HMC2 HMC2 H H 0 -5.989 1.615 -8.042 +HDD HMC3 HMC3 H H 0 -6.346 2.107 -6.579 +HDD HAC HAC H H 0 -2.469 0.819 -4.591 +HDD HBC1 HBC1 H H 0 -3.996 -0.278 -3.622 +HDD HBC2 HBC2 H H 0 -5.161 0.453 -4.499 +HDD HMD1 HMD1 H H 0 2.672 2.609 -3.989 +HDD HMD2 HMD2 H H 0 1.850 1.780 -5.073 +HDD HMD3 HMD3 H H 0 1.138 2.268 -3.736 +HDD HAD1 HAD1 H H 0 3.624 3.951 -7.729 +HDD HAD2 HAD2 H H 0 3.335 2.706 -6.798 +HDD HBD1 HBD1 H H 0 5.568 4.064 -6.635 +HDD HBD2 HBD2 H H 0 5.003 3.239 -5.390 +HDD HND HND H H 0 0.445 4.538 -3.603 loop_ _chem_comp_tree.comp_id @@ -101,183 +102,263 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HDD O2D n/a CGD START -HDD CGD O2D O1D . -HDD CBD CGD CAD . -HDD HBD1 CBD . . -HDD HBD2 CBD . . -HDD CAD CBD HAD1 . -HDD HAD2 CAD . . -HDD HAD1 CAD . . -HDD O1D CGD C3D . -HDD C3D O1D C4D . -HDD C2D C3D C1D . -HDD OND C2D HND . -HDD HND OND . . -HDD CMD C2D HMD1 . -HDD HMD3 CMD . . -HDD HMD2 CMD . . -HDD HMD1 CMD . . -HDD C1D C2D CHD . -HDD CHD C1D HHD . -HDD HHD CHD . . -HDD C4D C3D ND . -HDD CHA C4D HHA . -HDD HHA CHA . . -HDD ND C4D FE . -HDD FE ND NA . -HDD NB FE C4B . -HDD C4B NB C3B . -HDD C3B C4B C2B . -HDD CAB C3B CBB . -HDD HAB CAB . . -HDD CBB CAB HBB1 . -HDD HBB2 CBB . . -HDD HBB1 CBB . . -HDD C2B C3B C1B . -HDD CMB C2B HMB1 . -HDD HMB3 CMB . . -HDD HMB2 CMB . . -HDD HMB1 CMB . . -HDD C1B C2B CHB . -HDD CHB C1B HHB . -HDD HHB CHB . . -HDD NC FE C4C . -HDD C4C NC C3C . -HDD C3C C4C C2C . -HDD CAC C3C CBC . -HDD HAC CAC . . -HDD CBC CAC HBC1 . -HDD HBC2 CBC . . -HDD HBC1 CBC . . -HDD C2C C3C C1C . -HDD CMC C2C HMC1 . -HDD HMC3 CMC . . -HDD HMC2 CMC . . -HDD HMC1 CMC . . -HDD C1C C2C CHC . -HDD CHC C1C HHC . -HDD HHC CHC . . -HDD NA FE C4A . -HDD C4A NA C3A . -HDD C3A C4A C2A . -HDD CMA C3A HMA1 . -HDD HMA3 CMA . . -HDD HMA2 CMA . . -HDD HMA1 CMA . . -HDD C2A C3A CAA . -HDD C1A C2A . . -HDD CAA C2A CBA . -HDD HAA1 CAA . . -HDD HAA2 CAA . . -HDD CBA CAA CGA . -HDD HBA1 CBA . . -HDD HBA2 CBA . . -HDD CGA CBA O2A . -HDD O1A CGA . . -HDD O2A CGA . END -HDD CHA C1A . ADD -HDD CHB C4A . ADD -HDD CHC C4B . ADD -HDD CHD C4C . ADD -HDD NA C1A . ADD -HDD NB C1B . ADD -HDD NC C1C . ADD -HDD ND C1D . ADD -HDD C3D CAD . ADD +HDD O2D n/a CGD START +HDD CGD O2D O1D . +HDD CBD CGD CAD . +HDD HBD1 CBD . . +HDD HBD2 CBD . . +HDD CAD CBD HAD1 . +HDD HAD2 CAD . . +HDD HAD1 CAD . . +HDD O1D CGD C3D . +HDD C3D O1D C4D . +HDD C2D C3D C1D . +HDD OND C2D HND . +HDD HND OND . . +HDD CMD C2D HMD1 . +HDD HMD3 CMD . . +HDD HMD2 CMD . . +HDD HMD1 CMD . . +HDD C1D C2D CHD . +HDD CHD C1D HHD . +HDD HHD CHD . . +HDD C4D C3D ND . +HDD CHA C4D HHA . +HDD HHA CHA . . +HDD ND C4D FE . +HDD FE ND NA . +HDD NB FE C4B . +HDD C4B NB C3B . +HDD C3B C4B C2B . +HDD CAB C3B CBB . +HDD HAB CAB . . +HDD CBB CAB HBB1 . +HDD HBB2 CBB . . +HDD HBB1 CBB . . +HDD C2B C3B C1B . +HDD CMB C2B HMB1 . +HDD HMB3 CMB . . +HDD HMB2 CMB . . +HDD HMB1 CMB . . +HDD C1B C2B CHB . +HDD CHB C1B HHB . +HDD HHB CHB . . +HDD NC FE C4C . +HDD C4C NC C3C . +HDD C3C C4C C2C . +HDD CAC C3C CBC . +HDD HAC CAC . . +HDD CBC CAC HBC1 . +HDD HBC2 CBC . . +HDD HBC1 CBC . . +HDD C2C C3C C1C . +HDD CMC C2C HMC1 . +HDD HMC3 CMC . . +HDD HMC2 CMC . . +HDD HMC1 CMC . . +HDD C1C C2C CHC . +HDD CHC C1C HHC . +HDD HHC CHC . . +HDD NA FE C4A . +HDD C4A NA C3A . +HDD C3A C4A C2A . +HDD CMA C3A HMA1 . +HDD HMA3 CMA . . +HDD HMA2 CMA . . +HDD HMA1 CMA . . +HDD C2A C3A CAA . +HDD C1A C2A . . +HDD CAA C2A CBA . +HDD HAA1 CAA . . +HDD HAA2 CAA . . +HDD CBA CAA CGA . +HDD HBA1 CBA . . +HDD HBA2 CBA . . +HDD CGA CBA O2A . +HDD O1A CGA . . +HDD O2A CGA . END +HDD CHA C1A . ADD +HDD CHB C4A . ADD +HDD CHC C4B . ADD +HDD CHD C4C . ADD +HDD NA C1A . ADD +HDD NB C1B . ADD +HDD NC C1C . ADD +HDD ND C1D . ADD +HDD C3D CAD . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HDD CHA C(C[5a]C[5a]N[5a])(C[5]C[5,5]N[5])(H) +HDD CHB C(C[5a]C[5a]N[5a])2(H) +HDD CHC C(C[5a]C[5a]N[5a])2(H) +HDD CHD C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +HDD NA N[5a](C[5a]C[5a]C)2{2|C<4>} +HDD C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +HDD C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HDD C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HDD C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HDD CMA C(C[5a]C[5a]2)(H)3 +HDD CAA C(C[5a]C[5a]2)(CCHH)(H)2 +HDD CBA C(CC[5a]HH)(COO)(H)2 +HDD CGA C(CCHH)(O)2 +HDD O1A O(CCO) +HDD O2A O(CCO) +HDD NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HDD C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HDD C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HDD C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HDD C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HDD CMB C(C[5a]C[5a]2)(H)3 +HDD CAB C(C[5a]C[5a]2)(CHH)(H) +HDD CBB C(CC[5a]H)(H)2 +HDD NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HDD C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HDD C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HDD C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HDD C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +HDD CMC C(C[5a]C[5a]2)(H)3 +HDD CAC C(C[5a]C[5a]2)(CHH)(H) +HDD CBC C(CC[5a]H)(H)2 +HDD ND N[5](C[5]C[5,5]C)(C[5]C[5]C){2|C<4>,2|O<2>} +HDD C1D C[5](C[5]C[5,5]CO)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|O<2>} +HDD C2D C[5](C[5,5]C[5]2O[5])(C[5]N[5]C)(CH3)(OH){1|C<4>,2|C<3>,2|H<1>} +HDD C3D C[5,5](C[5]C[5]CO)(C[5]C[5]HH)(C[5]N[5]C)(O[5]C[5]){1|C<3>,1|O<1>,2|H<1>} +HDD C4D C[5](C[5,5]C[5]2O[5])(N[5]C[5])(CC[5a]H){1|O<2>,2|C<3>,2|C<4>,2|H<1>} +HDD CMD C(C[5]C[5,5]C[5]O)(H)3 +HDD CAD C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(H)2{1|C<4>,1|N<2>,1|O<1>,1|O<2>,2|C<3>} +HDD CBD C[5](C[5]C[5,5]HH)(C[5]O[5]O)(H)2{1|C<3>,1|C<4>} +HDD CGD C[5](C[5]C[5]HH)(O[5]C[5,5])(O){1|C<3>,1|C<4>,2|H<1>} +HDD O1D O[5](C[5,5]C[5]3)(C[5]C[5]O){1|C<4>,1|N<2>,1|O<2>,2|C<3>,4|H<1>} +HDD O2D O(C[5]C[5]O[5]) +HDD OND O(C[5]C[5,5]C[5]C)(H) +HDD HHA H(CC[5a]C[5]) +HDD HHB H(CC[5a]2) +HDD HHC H(CC[5a]2) +HDD HHD H(CC[5a]C[5]) +HDD HMA1 H(CC[5a]HH) +HDD HMA2 H(CC[5a]HH) +HDD HMA3 H(CC[5a]HH) +HDD HAA1 H(CC[5a]CH) +HDD HAA2 H(CC[5a]CH) +HDD HBA1 H(CCCH) +HDD HBA2 H(CCCH) +HDD HMB1 H(CC[5a]HH) +HDD HMB2 H(CC[5a]HH) +HDD HMB3 H(CC[5a]HH) +HDD HAB H(CC[5a]C) +HDD HBB1 H(CCH) +HDD HBB2 H(CCH) +HDD HMC1 H(CC[5a]HH) +HDD HMC2 H(CC[5a]HH) +HDD HMC3 H(CC[5a]HH) +HDD HAC H(CC[5a]C) +HDD HBC1 H(CCH) +HDD HBC2 H(CCH) +HDD HMD1 H(CC[5]HH) +HDD HMD2 H(CC[5]HH) +HDD HMD3 H(CC[5]HH) +HDD HAD1 H(C[5]C[5,5]C[5]H) +HDD HAD2 H(C[5]C[5,5]C[5]H) +HDD HBD1 H(C[5]C[5]2H) +HDD HBD2 H(C[5]C[5]2H) +HDD HND H(OC[5]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HDD NA FE single 2.090 0.020 2.090 0.020 -HDD NB FE single 2.090 0.020 2.090 0.020 -HDD NC FE single 2.090 0.020 2.090 0.020 -HDD FE ND single 1.855 0.020 1.855 0.020 -HDD CHA C1A single 1.483 0.020 1.483 0.020 -HDD CHA C4D double 1.340 0.020 1.340 0.020 -HDD HHA CHA single 1.082 0.013 0.975 0.010 -HDD CHB C4A single 1.483 0.020 1.483 0.020 -HDD CHB C1B double 1.483 0.020 1.483 0.020 -HDD HHB CHB single 1.082 0.013 0.975 0.010 -HDD CHC C4B double 1.483 0.020 1.483 0.020 -HDD CHC C1C single 1.483 0.020 1.483 0.020 -HDD HHC CHC single 1.082 0.013 0.975 0.010 -HDD CHD C4C single 1.483 0.020 1.483 0.020 -HDD CHD C1D double 1.340 0.020 1.340 0.020 -HDD HHD CHD single 1.082 0.013 0.975 0.010 -HDD NA C1A single 1.337 0.020 1.337 0.020 -HDD C4A NA single 1.337 0.020 1.337 0.020 -HDD C1A C2A double 1.490 0.020 1.490 0.020 -HDD C2A C3A single 1.490 0.020 1.490 0.020 -HDD CAA C2A single 1.510 0.020 1.510 0.020 -HDD C3A C4A double 1.490 0.020 1.490 0.020 -HDD CMA C3A single 1.506 0.020 1.506 0.020 -HDD HMA1 CMA single 1.089 0.010 0.989 0.005 -HDD HMA2 CMA single 1.089 0.010 0.989 0.005 -HDD HMA3 CMA single 1.089 0.010 0.989 0.005 -HDD CBA CAA single 1.524 0.020 1.524 0.020 -HDD HAA1 CAA single 1.089 0.010 0.989 0.005 -HDD HAA2 CAA single 1.089 0.010 0.989 0.005 -HDD CGA CBA single 1.510 0.020 1.510 0.020 -HDD HBA1 CBA single 1.089 0.010 0.989 0.005 -HDD HBA2 CBA single 1.089 0.010 0.989 0.005 -HDD O1A CGA deloc 1.250 0.020 1.250 0.020 -HDD O2A CGA deloc 1.250 0.020 1.250 0.020 -HDD NB C1B single 1.337 0.020 1.337 0.020 -HDD C4B NB single 1.337 0.020 1.337 0.020 -HDD C1B C2B single 1.490 0.020 1.490 0.020 -HDD C2B C3B double 1.490 0.020 1.490 0.020 -HDD CMB C2B single 1.506 0.020 1.506 0.020 -HDD C3B C4B single 1.490 0.020 1.490 0.020 -HDD CAB C3B single 1.483 0.020 1.483 0.020 -HDD HMB1 CMB single 1.089 0.010 0.989 0.005 -HDD HMB2 CMB single 1.089 0.010 0.989 0.005 -HDD HMB3 CMB single 1.089 0.010 0.989 0.005 -HDD CBB CAB double 1.320 0.020 1.320 0.020 -HDD HAB CAB single 1.082 0.013 0.975 0.010 -HDD HBB1 CBB single 1.082 0.013 0.975 0.010 -HDD HBB2 CBB single 1.082 0.013 0.975 0.010 -HDD NC C1C single 1.337 0.020 1.337 0.020 -HDD C4C NC single 1.337 0.020 1.337 0.020 -HDD C1C C2C double 1.490 0.020 1.490 0.020 -HDD C2C C3C single 1.490 0.020 1.490 0.020 -HDD CMC C2C single 1.506 0.020 1.506 0.020 -HDD C3C C4C double 1.490 0.020 1.490 0.020 -HDD CAC C3C single 1.483 0.020 1.483 0.020 -HDD HMC1 CMC single 1.089 0.010 0.989 0.005 -HDD HMC2 CMC single 1.089 0.010 0.989 0.005 -HDD HMC3 CMC single 1.089 0.010 0.989 0.005 -HDD CBC CAC double 1.320 0.020 1.320 0.020 -HDD HAC CAC single 1.082 0.013 0.975 0.010 -HDD HBC1 CBC single 1.082 0.013 0.975 0.010 -HDD HBC2 CBC single 1.082 0.013 0.975 0.010 -HDD ND C1D single 1.330 0.020 1.330 0.020 -HDD ND C4D single 1.330 0.020 1.330 0.020 -HDD C1D C2D single 1.507 0.020 1.507 0.020 -HDD C2D C3D single 1.524 0.020 1.524 0.020 -HDD CMD C2D single 1.524 0.020 1.524 0.020 -HDD OND C2D single 1.432 0.020 1.432 0.020 -HDD C4D C3D single 1.507 0.020 1.507 0.020 -HDD C3D CAD single 1.524 0.020 1.524 0.020 -HDD C3D O1D single 1.426 0.020 1.426 0.020 -HDD HMD1 CMD single 1.089 0.010 0.989 0.005 -HDD HMD2 CMD single 1.089 0.010 0.989 0.005 -HDD HMD3 CMD single 1.089 0.010 0.989 0.005 -HDD CAD CBD single 1.524 0.020 1.524 0.020 -HDD HAD1 CAD single 1.089 0.010 0.989 0.005 -HDD HAD2 CAD single 1.089 0.010 0.989 0.005 -HDD CBD CGD single 1.510 0.020 1.510 0.020 -HDD HBD1 CBD single 1.089 0.010 0.989 0.005 -HDD HBD2 CBD single 1.089 0.010 0.989 0.005 -HDD O1D CGD deloc 1.454 0.020 1.454 0.020 -HDD CGD O2D deloc 1.220 0.020 1.220 0.020 -HDD HND OND single 0.970 0.012 0.839 0.014 +HDD FE NA SINGLE n 2.01 0.08 2.01 0.08 +HDD FE NB SINGLE n 2.01 0.08 2.01 0.08 +HDD FE NC SINGLE n 2.01 0.08 2.01 0.08 +HDD FE ND SINGLE n 2.01 0.08 2.01 0.08 +HDD CHA C1A DOUBLE n 1.435 0.0190 1.435 0.0190 +HDD CHA C4D SINGLE n 1.385 0.0200 1.385 0.0200 +HDD CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +HDD CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 +HDD CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +HDD CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +HDD CHD C4C SINGLE n 1.440 0.0200 1.440 0.0200 +HDD CHD C1D DOUBLE n 1.385 0.0200 1.385 0.0200 +HDD NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +HDD NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +HDD C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +HDD C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +HDD C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +HDD C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +HDD C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +HDD CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +HDD CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +HDD CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +HDD CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +HDD NB C1B DOUBLE y 1.350 0.0200 1.350 0.0200 +HDD NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +HDD C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +HDD C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 +HDD C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +HDD C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +HDD C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +HDD CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +HDD NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +HDD NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +HDD C1C C2C DOUBLE y 1.379 0.0175 1.379 0.0175 +HDD C2C C3C SINGLE y 1.401 0.0200 1.401 0.0200 +HDD C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +HDD C3C C4C DOUBLE y 1.388 0.0111 1.388 0.0111 +HDD C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +HDD CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +HDD ND C1D SINGLE n 1.357 0.0200 1.357 0.0200 +HDD ND C4D DOUBLE n 1.357 0.0200 1.357 0.0200 +HDD C1D C2D SINGLE n 1.522 0.0199 1.522 0.0199 +HDD C2D C3D SINGLE n 1.554 0.0200 1.554 0.0200 +HDD C2D CMD SINGLE n 1.520 0.0103 1.520 0.0103 +HDD C2D OND SINGLE n 1.422 0.0158 1.422 0.0158 +HDD C3D C4D SINGLE n 1.520 0.0111 1.520 0.0111 +HDD C3D CAD SINGLE n 1.514 0.0100 1.514 0.0100 +HDD C3D O1D SINGLE n 1.462 0.0200 1.462 0.0200 +HDD CAD CBD SINGLE n 1.520 0.0111 1.520 0.0111 +HDD CBD CGD SINGLE n 1.498 0.0109 1.498 0.0109 +HDD CGD O1D SINGLE n 1.358 0.0100 1.358 0.0100 +HDD CGD O2D DOUBLE n 1.203 0.0100 1.203 0.0100 +HDD CHA HHA SINGLE n 1.085 0.0150 0.944 0.0100 +HDD CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +HDD CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +HDD CHD HHD SINGLE n 1.085 0.0150 0.944 0.0100 +HDD CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +HDD CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +HDD CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +HDD CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +HDD CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +HDD CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +HDD CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +HDD CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +HDD CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +HDD CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +HDD CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +HDD CBB HBB1 SINGLE n 1.085 0.0150 0.943 0.0100 +HDD CBB HBB2 SINGLE n 1.085 0.0150 0.943 0.0100 +HDD CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +HDD CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +HDD CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +HDD CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +HDD CBC HBC1 SINGLE n 1.085 0.0150 0.943 0.0100 +HDD CBC HBC2 SINGLE n 1.085 0.0150 0.943 0.0100 +HDD CMD HMD1 SINGLE n 1.092 0.0100 0.975 0.0120 +HDD CMD HMD2 SINGLE n 1.092 0.0100 0.975 0.0120 +HDD CMD HMD3 SINGLE n 1.092 0.0100 0.975 0.0120 +HDD CAD HAD1 SINGLE n 1.092 0.0100 0.976 0.0107 +HDD CAD HAD2 SINGLE n 1.092 0.0100 0.976 0.0107 +HDD CBD HBD1 SINGLE n 1.092 0.0100 0.981 0.0103 +HDD CBD HBD2 SINGLE n 1.092 0.0100 0.981 0.0103 +HDD OND HND SINGLE n 0.972 0.0180 0.833 0.0200 loop_ _chem_comp_angle.comp_id @@ -286,158 +367,158 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HDD O2D CGD CBD 120.500 3.000 -HDD O2D CGD O1D 119.000 3.000 -HDD CBD CGD O1D 120.000 3.000 -HDD CGD CBD HBD1 109.470 3.000 -HDD CGD CBD HBD2 109.470 3.000 -HDD CGD CBD CAD 109.470 3.000 -HDD HBD1 CBD HBD2 107.900 3.000 -HDD HBD1 CBD CAD 109.470 3.000 -HDD HBD2 CBD CAD 109.470 3.000 -HDD CBD CAD HAD2 109.470 3.000 -HDD CBD CAD HAD1 109.470 3.000 -HDD CBD CAD C3D 111.000 3.000 -HDD HAD2 CAD HAD1 107.900 3.000 -HDD HAD2 CAD C3D 109.470 3.000 -HDD HAD1 CAD C3D 109.470 3.000 -HDD CGD O1D C3D 120.000 3.000 -HDD O1D C3D C2D 109.470 3.000 -HDD O1D C3D C4D 109.470 3.000 -HDD O1D C3D CAD 109.470 3.000 -HDD C2D C3D C4D 111.000 3.000 -HDD C2D C3D CAD 111.000 3.000 -HDD C4D C3D CAD 109.470 3.000 -HDD C3D C2D OND 109.470 3.000 -HDD C3D C2D CMD 111.000 3.000 -HDD C3D C2D C1D 111.000 3.000 -HDD OND C2D CMD 109.470 3.000 -HDD OND C2D C1D 109.470 3.000 -HDD CMD C2D C1D 109.470 3.000 -HDD C2D OND HND 109.470 3.000 -HDD C2D CMD HMD3 109.470 3.000 -HDD C2D CMD HMD2 109.470 3.000 -HDD C2D CMD HMD1 109.470 3.000 -HDD HMD3 CMD HMD2 109.470 3.000 -HDD HMD3 CMD HMD1 109.470 3.000 -HDD HMD2 CMD HMD1 109.470 3.000 -HDD C2D C1D CHD 120.000 3.000 -HDD C2D C1D ND 116.500 3.000 -HDD CHD C1D ND 116.500 3.000 -HDD C1D CHD HHD 120.000 3.000 -HDD C1D CHD C4C 120.000 3.000 -HDD HHD CHD C4C 120.000 3.000 -HDD C3D C4D CHA 120.000 3.000 -HDD C3D C4D ND 116.500 3.000 -HDD CHA C4D ND 116.500 3.000 -HDD C4D CHA HHA 120.000 3.000 -HDD C4D CHA C1A 120.000 3.000 -HDD HHA CHA C1A 120.000 3.000 -HDD C4D ND FE 120.000 3.000 -HDD C4D ND C1D 120.000 3.000 -HDD FE ND C1D 120.000 3.000 -HDD ND FE NB 180.000 3.000 -HDD ND FE NC 90.000 3.000 -HDD ND FE NA 90.000 3.000 -HDD NB FE NC 90.000 3.000 -HDD NB FE NA 90.000 3.000 -HDD NC FE NA 144.000 3.000 -HDD FE NB C4B 126.000 3.000 -HDD FE NB C1B 126.000 3.000 -HDD C4B NB C1B 108.000 3.000 -HDD NB C4B C3B 108.000 3.000 -HDD NB C4B CHC 108.000 3.000 -HDD C3B C4B CHC 117.000 3.000 -HDD C4B C3B CAB 117.000 3.000 -HDD C4B C3B C2B 108.000 3.000 -HDD CAB C3B C2B 117.000 3.000 -HDD C3B CAB HAB 120.000 3.000 -HDD C3B CAB CBB 120.000 3.000 -HDD HAB CAB CBB 120.000 3.000 -HDD CAB CBB HBB2 120.000 3.000 -HDD CAB CBB HBB1 120.000 3.000 -HDD HBB2 CBB HBB1 120.000 3.000 -HDD C3B C2B CMB 126.000 3.000 -HDD C3B C2B C1B 108.000 3.000 -HDD CMB C2B C1B 126.000 3.000 -HDD C2B CMB HMB3 109.470 3.000 -HDD C2B CMB HMB2 109.470 3.000 -HDD C2B CMB HMB1 109.470 3.000 -HDD HMB3 CMB HMB2 109.470 3.000 -HDD HMB3 CMB HMB1 109.470 3.000 -HDD HMB2 CMB HMB1 109.470 3.000 -HDD C2B C1B CHB 117.000 3.000 -HDD C2B C1B NB 108.000 3.000 -HDD CHB C1B NB 108.000 3.000 -HDD C1B CHB HHB 120.000 3.000 -HDD C1B CHB C4A 120.000 3.000 -HDD HHB CHB C4A 120.000 3.000 -HDD FE NC C4C 126.000 3.000 -HDD FE NC C1C 126.000 3.000 -HDD C4C NC C1C 108.000 3.000 -HDD NC C4C C3C 108.000 3.000 -HDD NC C4C CHD 108.000 3.000 -HDD C3C C4C CHD 117.000 3.000 -HDD C4C C3C CAC 117.000 3.000 -HDD C4C C3C C2C 108.000 3.000 -HDD CAC C3C C2C 117.000 3.000 -HDD C3C CAC HAC 120.000 3.000 -HDD C3C CAC CBC 120.000 3.000 -HDD HAC CAC CBC 120.000 3.000 -HDD CAC CBC HBC2 120.000 3.000 -HDD CAC CBC HBC1 120.000 3.000 -HDD HBC2 CBC HBC1 120.000 3.000 -HDD C3C C2C CMC 126.000 3.000 -HDD C3C C2C C1C 108.000 3.000 -HDD CMC C2C C1C 126.000 3.000 -HDD C2C CMC HMC3 109.470 3.000 -HDD C2C CMC HMC2 109.470 3.000 -HDD C2C CMC HMC1 109.470 3.000 -HDD HMC3 CMC HMC2 109.470 3.000 -HDD HMC3 CMC HMC1 109.470 3.000 -HDD HMC2 CMC HMC1 109.470 3.000 -HDD C2C C1C CHC 117.000 3.000 -HDD C2C C1C NC 108.000 3.000 -HDD CHC C1C NC 108.000 3.000 -HDD C1C CHC HHC 120.000 3.000 -HDD C1C CHC C4B 120.000 3.000 -HDD HHC CHC C4B 120.000 3.000 -HDD FE NA C4A 126.000 3.000 -HDD FE NA C1A 126.000 3.000 -HDD C4A NA C1A 108.000 3.000 -HDD NA C4A C3A 108.000 3.000 -HDD NA C4A CHB 108.000 3.000 -HDD C3A C4A CHB 117.000 3.000 -HDD C4A C3A CMA 126.000 3.000 -HDD C4A C3A C2A 108.000 3.000 -HDD CMA C3A C2A 126.000 3.000 -HDD C3A CMA HMA3 109.470 3.000 -HDD C3A CMA HMA2 109.470 3.000 -HDD C3A CMA HMA1 109.470 3.000 -HDD HMA3 CMA HMA2 109.470 3.000 -HDD HMA3 CMA HMA1 109.470 3.000 -HDD HMA2 CMA HMA1 109.470 3.000 -HDD C3A C2A C1A 108.000 3.000 -HDD C3A C2A CAA 126.000 3.000 -HDD C1A C2A CAA 126.000 3.000 -HDD C2A C1A CHA 117.000 3.000 -HDD C2A C1A NA 108.000 3.000 -HDD CHA C1A NA 108.000 3.000 -HDD C2A CAA HAA1 109.470 3.000 -HDD C2A CAA HAA2 109.470 3.000 -HDD C2A CAA CBA 109.470 3.000 -HDD HAA1 CAA HAA2 107.900 3.000 -HDD HAA1 CAA CBA 109.470 3.000 -HDD HAA2 CAA CBA 109.470 3.000 -HDD CAA CBA HBA1 109.470 3.000 -HDD CAA CBA HBA2 109.470 3.000 -HDD CAA CBA CGA 109.470 3.000 -HDD HBA1 CBA HBA2 107.900 3.000 -HDD HBA1 CBA CGA 109.470 3.000 -HDD HBA2 CBA CGA 109.470 3.000 -HDD CBA CGA O1A 118.500 3.000 -HDD CBA CGA O2A 118.500 3.000 -HDD O1A CGA O2A 123.000 3.000 +HDD FE NA C1A 127.3755 5.0 +HDD FE NA C4A 127.3755 5.0 +HDD FE NB C1B 127.1020 5.0 +HDD FE NB C4B 127.1020 5.0 +HDD FE NC C1C 127.1020 5.0 +HDD FE NC C4C 127.1020 5.0 +HDD FE ND C1D 125.6290 5.0 +HDD FE ND C4D 125.6290 5.0 +HDD C1A CHA C4D 125.934 3.00 +HDD C1A CHA HHA 116.653 3.00 +HDD C4D CHA HHA 117.413 2.75 +HDD C4A CHB C1B 124.237 3.00 +HDD C4A CHB HHB 117.882 3.00 +HDD C1B CHB HHB 117.882 3.00 +HDD C4B CHC C1C 124.237 3.00 +HDD C4B CHC HHC 117.882 3.00 +HDD C1C CHC HHC 117.882 3.00 +HDD C4C CHD C1D 126.181 3.00 +HDD C4C CHD HHD 116.900 3.00 +HDD C1D CHD HHD 116.920 1.50 +HDD C1A NA C4A 105.249 3.00 +HDD CHA C1A NA 122.751 3.00 +HDD CHA C1A C2A 128.506 3.00 +HDD NA C1A C2A 108.743 1.50 +HDD C1A C2A C3A 108.632 3.00 +HDD C1A C2A CAA 125.377 3.00 +HDD C3A C2A CAA 125.990 1.50 +HDD C2A C3A C4A 108.632 3.00 +HDD C2A C3A CMA 124.744 3.00 +HDD C4A C3A CMA 126.624 1.50 +HDD CHB C4A NA 122.751 3.00 +HDD CHB C4A C3A 128.506 3.00 +HDD NA C4A C3A 108.743 1.50 +HDD C3A CMA HMA1 109.572 1.50 +HDD C3A CMA HMA2 109.572 1.50 +HDD C3A CMA HMA3 109.572 1.50 +HDD HMA1 CMA HMA2 109.322 1.87 +HDD HMA1 CMA HMA3 109.322 1.87 +HDD HMA2 CMA HMA3 109.322 1.87 +HDD C2A CAA CBA 113.932 3.00 +HDD C2A CAA HAA1 109.001 1.50 +HDD C2A CAA HAA2 109.001 1.50 +HDD CBA CAA HAA1 108.631 1.50 +HDD CBA CAA HAA2 108.631 1.50 +HDD HAA1 CAA HAA2 107.419 2.31 +HDD CAA CBA CGA 114.716 3.00 +HDD CAA CBA HBA1 108.790 1.50 +HDD CAA CBA HBA2 108.790 1.50 +HDD CGA CBA HBA1 108.586 1.50 +HDD CGA CBA HBA2 108.586 1.50 +HDD HBA1 CBA HBA2 107.505 1.50 +HDD CBA CGA O1A 117.968 3.00 +HDD CBA CGA O2A 117.968 3.00 +HDD O1A CGA O2A 124.063 1.82 +HDD C1B NB C4B 105.796 3.00 +HDD CHB C1B NB 122.477 3.00 +HDD CHB C1B C2B 128.232 3.00 +HDD NB C1B C2B 109.291 1.50 +HDD C1B C2B C3B 108.186 3.00 +HDD C1B C2B CMB 126.778 1.50 +HDD C3B C2B CMB 125.036 3.00 +HDD C2B C3B C4B 107.432 3.00 +HDD C2B C3B CAB 125.770 3.00 +HDD C4B C3B CAB 126.798 3.00 +HDD CHC C4B NB 121.757 3.00 +HDD CHC C4B C3B 128.949 3.00 +HDD NB C4B C3B 109.294 2.29 +HDD C2B CMB HMB1 109.572 1.50 +HDD C2B CMB HMB2 109.572 1.50 +HDD C2B CMB HMB3 109.572 1.50 +HDD HMB1 CMB HMB2 109.322 1.87 +HDD HMB1 CMB HMB3 109.322 1.87 +HDD HMB2 CMB HMB3 109.322 1.87 +HDD C3B CAB CBB 127.109 3.00 +HDD C3B CAB HAB 116.019 1.61 +HDD CBB CAB HAB 116.872 2.59 +HDD CAB CBB HBB1 119.970 1.50 +HDD CAB CBB HBB2 119.970 1.50 +HDD HBB1 CBB HBB2 120.061 1.50 +HDD C1C NC C4C 105.796 3.00 +HDD CHC C1C NC 122.477 3.00 +HDD CHC C1C C2C 128.232 3.00 +HDD NC C1C C2C 109.291 1.50 +HDD C1C C2C C3C 108.186 3.00 +HDD C1C C2C CMC 126.778 1.50 +HDD C3C C2C CMC 125.036 3.00 +HDD C2C C3C C4C 107.432 3.00 +HDD C2C C3C CAC 125.770 3.00 +HDD C4C C3C CAC 126.798 3.00 +HDD CHD C4C NC 121.757 3.00 +HDD CHD C4C C3C 128.949 3.00 +HDD NC C4C C3C 109.294 2.29 +HDD C2C CMC HMC1 109.572 1.50 +HDD C2C CMC HMC2 109.572 1.50 +HDD C2C CMC HMC3 109.572 1.50 +HDD HMC1 CMC HMC2 109.322 1.87 +HDD HMC1 CMC HMC3 109.322 1.87 +HDD HMC2 CMC HMC3 109.322 1.87 +HDD C3C CAC CBC 127.109 3.00 +HDD C3C CAC HAC 116.019 1.61 +HDD CBC CAC HAC 116.872 2.59 +HDD CAC CBC HBC1 119.970 1.50 +HDD CAC CBC HBC2 119.970 1.50 +HDD HBC1 CBC HBC2 120.061 1.50 +HDD C1D ND C4D 108.742 1.50 +HDD CHD C1D ND 123.366 2.02 +HDD CHD C1D C2D 124.431 3.00 +HDD ND C1D C2D 112.202 2.95 +HDD C1D C2D C3D 103.456 3.00 +HDD C1D C2D CMD 111.549 3.00 +HDD C1D C2D OND 110.251 3.00 +HDD C3D C2D CMD 114.165 3.00 +HDD C3D C2D OND 110.823 3.00 +HDD CMD C2D OND 109.876 3.00 +HDD C2D C3D C4D 102.606 3.00 +HDD C2D C3D CAD 116.206 3.00 +HDD C2D C3D O1D 110.119 3.00 +HDD C4D C3D CAD 116.876 2.68 +HDD C4D C3D O1D 108.610 3.00 +HDD CAD C3D O1D 104.678 1.73 +HDD CHA C4D ND 122.383 3.00 +HDD CHA C4D C3D 124.398 3.00 +HDD ND C4D C3D 113.219 3.00 +HDD C2D CMD HMD1 109.432 1.50 +HDD C2D CMD HMD2 109.432 1.50 +HDD C2D CMD HMD3 109.432 1.50 +HDD HMD1 CMD HMD2 109.486 1.50 +HDD HMD1 CMD HMD3 109.486 1.50 +HDD HMD2 CMD HMD3 109.486 1.50 +HDD C3D CAD CBD 103.864 3.00 +HDD C3D CAD HAD1 110.792 1.50 +HDD C3D CAD HAD2 110.792 1.50 +HDD CBD CAD HAD1 110.894 1.50 +HDD CBD CAD HAD2 110.894 1.50 +HDD HAD1 CAD HAD2 109.120 1.50 +HDD CAD CBD CGD 104.322 1.50 +HDD CAD CBD HBD1 110.957 1.50 +HDD CAD CBD HBD2 110.957 1.50 +HDD CGD CBD HBD1 110.765 1.50 +HDD CGD CBD HBD2 110.765 1.50 +HDD HBD1 CBD HBD2 108.933 1.50 +HDD CBD CGD O1D 109.991 1.50 +HDD CBD CGD O2D 129.036 1.50 +HDD O1D CGD O2D 120.972 1.50 +HDD C3D O1D CGD 110.837 1.50 +HDD C2D OND HND 108.983 3.00 +HDD NC FE ND 90.02 6.22 +HDD NC FE NB 90.02 6.22 +HDD NC FE NA 180.0 7.53 +HDD ND FE NB 180.0 7.53 +HDD ND FE NA 90.02 6.22 +HDD NB FE NA 90.02 6.22 loop_ _chem_comp_tor.comp_id @@ -449,55 +530,51 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HDD var_1 O2D CGD CBD CAD 180.000 20.000 3 -HDD var_2 CGD CBD CAD C3D 0.000 20.000 3 -HDD var_3 O2D CGD O1D C3D 180.000 20.000 1 -HDD var_4 CGD O1D C3D C4D -120.000 20.000 1 -HDD var_5 O1D C3D CAD CBD 0.000 20.000 1 -HDD var_6 O1D C3D C2D C1D 90.000 20.000 1 -HDD var_7 C3D C2D OND HND 171.935 20.000 1 -HDD var_8 C3D C2D CMD HMD1 -43.459 20.000 1 -HDD var_9 C3D C2D C1D CHD -150.000 20.000 1 -HDD var_10 C2D C1D CHD C4C 180.000 20.000 1 -HDD var_11 C1D CHD C4C NC 30.000 20.000 1 -HDD var_12 O1D C3D C4D ND -120.000 20.000 1 -HDD var_13 C3D C4D CHA C1A 180.000 20.000 1 -HDD var_14 C4D CHA C1A C2A 180.000 20.000 1 -HDD CONST_1 C3D C4D ND FE 180.000 0.000 0 -HDD CONST_2 C4D ND C1D C2D -30.000 0.000 0 -HDD var_15 C1D ND FE NC 0.000 20.000 1 -HDD var_16 C4B NB FE NC 0.000 20.000 1 -HDD CONST_3 FE NB C1B C2B 150.000 0.000 0 -HDD CONST_4 FE NB C4B C3B -150.000 0.000 0 -HDD CONST_5 NB C4B C3B C2B 0.000 0.000 0 -HDD var_17 C4B C3B CAB CBB -6.105 20.000 1 -HDD CONST_6 C3B CAB CBB HBB1 173.777 0.000 0 -HDD CONST_7 C4B C3B C2B C1B 0.000 0.000 0 -HDD var_18 C3B C2B CMB HMB1 -89.928 20.000 1 -HDD CONST_8 C3B C2B C1B CHB -150.000 0.000 0 -HDD var_19 C2B C1B CHB C4A 180.000 20.000 1 -HDD var_20 C1B CHB C4A NA 30.000 20.000 1 -HDD var_21 C4C NC FE ND 0.000 20.000 1 -HDD CONST_9 FE NC C1C C2C -150.000 0.000 0 -HDD CONST_10 FE NC C4C C3C 150.000 0.000 0 -HDD CONST_11 NC C4C C3C C2C 0.000 0.000 0 -HDD var_22 C4C C3C CAC CBC 130.127 20.000 1 -HDD CONST_12 C3C CAC CBC HBC1 0.020 0.000 0 -HDD CONST_13 C4C C3C C2C C1C 0.000 0.000 0 -HDD var_23 C3C C2C CMC HMC1 -85.409 20.000 1 -HDD CONST_14 C3C C2C C1C CHC 150.000 0.000 0 -HDD var_24 C2C C1C CHC C4B 180.000 20.000 1 -HDD var_25 C1C CHC C4B NB -30.000 20.000 1 -HDD var_26 C1A NA FE ND 0.000 20.000 1 -HDD CONST_15 FE NA C1A C2A -150.000 0.000 0 -HDD CONST_16 FE NA C4A C3A 150.000 0.000 0 -HDD CONST_17 NA C4A C3A C2A 0.000 0.000 0 -HDD var_27 C4A C3A CMA HMA1 -86.352 20.000 1 -HDD CONST_18 C4A C3A C2A CAA 180.000 0.000 0 -HDD CONST_19 C3A C2A C1A CHA 180.000 0.000 0 -HDD var_28 C3A C2A CAA CBA 89.987 20.000 2 -HDD var_29 C2A CAA CBA CGA -179.981 20.000 3 -HDD var_30 CAA CBA CGA O2A -179.994 20.000 3 +HDD sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +HDD sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +HDD sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +HDD sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +HDD const_0 CHB C1B NB C4B 180.000 0.0 1 +HDD const_1 CHC C4B NB C1B 180.000 0.0 1 +HDD const_2 CHB C1B C2B CMB 0.000 0.0 1 +HDD const_3 CMB C2B C3B CAB 0.000 0.0 1 +HDD sp2_sp3_2 C1B C2B CMB HMB1 150.000 20.0 6 +HDD const_4 CAB C3B C4B CHC 0.000 0.0 1 +HDD sp2_sp2_3 C2B C3B CAB CBB 180.000 5.0 2 +HDD sp2_sp2_4 NB C1B CHB C4A 0.000 5.0 2 +HDD sp2_sp2_5 NA C4A CHB C1B 0.000 5.0 2 +HDD sp2_sp2_6 C3B CAB CBB HBB1 180.000 5.0 2 +HDD const_5 CHC C1C NC C4C 180.000 0.0 1 +HDD const_6 CHD C4C NC C1C 180.000 0.0 1 +HDD const_7 CHC C1C C2C CMC 0.000 0.0 1 +HDD const_8 CMC C2C C3C CAC 0.000 0.0 1 +HDD sp2_sp3_3 C1C C2C CMC HMC1 150.000 20.0 6 +HDD const_9 CAC C3C C4C CHD 0.000 0.0 1 +HDD sp2_sp2_7 C2C C3C CAC CBC 180.000 5.0 2 +HDD sp2_sp2_8 C3C CAC CBC HBC1 180.000 5.0 2 +HDD sp2_sp2_9 NB C4B CHC C1C 0.000 5.0 2 +HDD sp2_sp2_10 NC C1C CHC C4B 0.000 5.0 2 +HDD sp2_sp2_11 CHD C1D ND C4D 180.000 5.0 1 +HDD sp2_sp2_12 CHA C4D ND C1D 180.000 5.0 1 +HDD sp2_sp3_4 CHD C1D C2D CMD -60.000 20.0 6 +HDD sp3_sp3_2 CMD C2D C3D C4D -60.000 10.0 3 +HDD sp3_sp3_3 OND C2D CMD HMD1 -60.000 10.0 3 +HDD sp3_sp3_4 CMD C2D OND HND -60.000 10.0 3 +HDD sp2_sp3_5 CHA C4D C3D C2D 180.000 20.0 6 +HDD sp3_sp3_5 C2D C3D CAD CBD -60.000 10.0 3 +HDD sp2_sp3_6 C2D C3D O1D CGD 180.000 20.0 3 +HDD sp3_sp3_6 C3D CAD CBD CGD -60.000 10.0 3 +HDD sp2_sp3_7 O2D CGD CBD CAD 180.000 20.0 6 +HDD sp2_sp2_13 O2D CGD O1D C3D 180.000 5.0 1 +HDD sp2_sp2_14 NC C4C CHD C1D 0.000 5.0 2 +HDD sp2_sp2_15 ND C1D CHD C4C 0.000 5.0 2 +HDD const_10 CHA C1A NA C4A 180.000 0.0 1 +HDD const_11 CHB C4A NA C1A 180.000 0.0 1 +HDD const_12 CHA C1A C2A CAA 0.000 0.0 1 +HDD sp2_sp3_8 C1A C2A CAA CBA -90.000 20.0 6 +HDD const_13 CAA C2A C3A CMA 0.000 0.0 1 +HDD const_14 CMA C3A C4A CHB 0.000 0.0 1 +HDD sp2_sp3_9 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -507,105 +584,144 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -HDD chir_01 C2D C1D C3D CMD positiv . . . . . -HDD chir_02 C3D C2D C4D CAD positiv . . . . . -HDD chir_03 FE ND NB NC cross5 . . NA . . +HDD chir_1 C2D OND C3D C1D positive +HDD chir_2 C3D O1D C2D C4D negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HDD plan-1 CHA 0.020 -HDD plan-1 C1A 0.020 -HDD plan-1 C4D 0.020 -HDD plan-1 HHA 0.020 -HDD plan-2 CHB 0.020 -HDD plan-2 C4A 0.020 -HDD plan-2 C1B 0.020 -HDD plan-2 HHB 0.020 -HDD plan-3 CHC 0.020 -HDD plan-3 C4B 0.020 -HDD plan-3 C1C 0.020 -HDD plan-3 HHC 0.020 -HDD plan-4 CHD 0.020 -HDD plan-4 C4C 0.020 -HDD plan-4 C1D 0.020 -HDD plan-4 HHD 0.020 -HDD plan-5 NA 0.020 -HDD plan-5 FE 0.020 -HDD plan-5 C1A 0.020 -HDD plan-5 C4A 0.020 -HDD plan-5 C2A 0.020 -HDD plan-5 C3A 0.020 -HDD plan-5 CHA 0.020 -HDD plan-5 CAA 0.020 -HDD plan-5 CMA 0.020 -HDD plan-5 CHB 0.020 -HDD plan-5 HHA 0.020 -HDD plan-5 HHB 0.020 -HDD plan-6 CGA 0.020 -HDD plan-6 CBA 0.020 -HDD plan-6 O1A 0.020 -HDD plan-6 O2A 0.020 -HDD plan-7 NB 0.020 -HDD plan-7 FE 0.020 -HDD plan-7 C1B 0.020 -HDD plan-7 C4B 0.020 -HDD plan-7 C2B 0.020 -HDD plan-7 C3B 0.020 -HDD plan-7 CHB 0.020 -HDD plan-7 CMB 0.020 -HDD plan-7 CAB 0.020 -HDD plan-7 CHC 0.020 -HDD plan-7 HHB 0.020 -HDD plan-7 HAB 0.020 -HDD plan-7 HHC 0.020 -HDD plan-8 CAB 0.020 -HDD plan-8 C3B 0.020 -HDD plan-8 CBB 0.020 -HDD plan-8 HAB 0.020 -HDD plan-8 HBB1 0.020 -HDD plan-8 HBB2 0.020 -HDD plan-9 NC 0.020 -HDD plan-9 FE 0.020 -HDD plan-9 C1C 0.020 -HDD plan-9 C4C 0.020 -HDD plan-9 C2C 0.020 -HDD plan-9 C3C 0.020 -HDD plan-9 CHC 0.020 -HDD plan-9 CMC 0.020 -HDD plan-9 CAC 0.020 -HDD plan-9 CHD 0.020 -HDD plan-9 HHC 0.020 -HDD plan-9 HAC 0.020 -HDD plan-9 HHD 0.020 -HDD plan-10 CAC 0.020 -HDD plan-10 C3C 0.020 -HDD plan-10 CBC 0.020 -HDD plan-10 HAC 0.020 -HDD plan-10 HBC1 0.020 -HDD plan-10 HBC2 0.020 -HDD plan-11 ND 0.020 -HDD plan-11 FE 0.020 -HDD plan-11 C1D 0.020 -HDD plan-11 C4D 0.020 -HDD plan-12 C1D 0.020 -HDD plan-12 CHD 0.020 -HDD plan-12 ND 0.020 -HDD plan-12 C2D 0.020 -HDD plan-12 HHD 0.020 -HDD plan-13 C4D 0.020 -HDD plan-13 CHA 0.020 -HDD plan-13 ND 0.020 -HDD plan-13 C3D 0.020 -HDD plan-13 HHA 0.020 -HDD plan-14 CGD 0.020 -HDD plan-14 CBD 0.020 -HDD plan-14 O1D 0.020 -HDD plan-14 O2D 0.020 +HDD plan-16 FE 0.060 +HDD plan-16 NA 0.060 +HDD plan-16 C1A 0.060 +HDD plan-16 C4A 0.060 +HDD plan-17 FE 0.060 +HDD plan-17 NB 0.060 +HDD plan-17 C1B 0.060 +HDD plan-17 C4B 0.060 +HDD plan-18 FE 0.060 +HDD plan-18 NC 0.060 +HDD plan-18 C1C 0.060 +HDD plan-18 C4C 0.060 +HDD plan-19 FE 0.060 +HDD plan-19 ND 0.060 +HDD plan-19 C1D 0.060 +HDD plan-19 C4D 0.060 +HDD plan-1 C1B 0.020 +HDD plan-1 C2B 0.020 +HDD plan-1 C3B 0.020 +HDD plan-1 C4B 0.020 +HDD plan-1 CAB 0.020 +HDD plan-1 CHB 0.020 +HDD plan-1 CHC 0.020 +HDD plan-1 CMB 0.020 +HDD plan-1 NB 0.020 +HDD plan-2 C1C 0.020 +HDD plan-2 C2C 0.020 +HDD plan-2 C3C 0.020 +HDD plan-2 C4C 0.020 +HDD plan-2 CAC 0.020 +HDD plan-2 CHC 0.020 +HDD plan-2 CHD 0.020 +HDD plan-2 CMC 0.020 +HDD plan-2 NC 0.020 +HDD plan-3 C1A 0.020 +HDD plan-3 C2A 0.020 +HDD plan-3 C3A 0.020 +HDD plan-3 C4A 0.020 +HDD plan-3 CAA 0.020 +HDD plan-3 CHA 0.020 +HDD plan-3 CHB 0.020 +HDD plan-3 CMA 0.020 +HDD plan-3 NA 0.020 +HDD plan-4 C1A 0.020 +HDD plan-4 C4D 0.020 +HDD plan-4 CHA 0.020 +HDD plan-4 HHA 0.020 +HDD plan-5 C1B 0.020 +HDD plan-5 C4A 0.020 +HDD plan-5 CHB 0.020 +HDD plan-5 HHB 0.020 +HDD plan-6 C1C 0.020 +HDD plan-6 C4B 0.020 +HDD plan-6 CHC 0.020 +HDD plan-6 HHC 0.020 +HDD plan-7 C1D 0.020 +HDD plan-7 C4C 0.020 +HDD plan-7 CHD 0.020 +HDD plan-7 HHD 0.020 +HDD plan-8 CBA 0.020 +HDD plan-8 CGA 0.020 +HDD plan-8 O1A 0.020 +HDD plan-8 O2A 0.020 +HDD plan-9 C3B 0.020 +HDD plan-9 CAB 0.020 +HDD plan-9 CBB 0.020 +HDD plan-9 HAB 0.020 +HDD plan-10 CAB 0.020 +HDD plan-10 CBB 0.020 +HDD plan-10 HBB1 0.020 +HDD plan-10 HBB2 0.020 +HDD plan-11 C3C 0.020 +HDD plan-11 CAC 0.020 +HDD plan-11 CBC 0.020 +HDD plan-11 HAC 0.020 +HDD plan-12 CAC 0.020 +HDD plan-12 CBC 0.020 +HDD plan-12 HBC1 0.020 +HDD plan-12 HBC2 0.020 +HDD plan-13 C1D 0.020 +HDD plan-13 C2D 0.020 +HDD plan-13 CHD 0.020 +HDD plan-13 ND 0.020 +HDD plan-14 C3D 0.020 +HDD plan-14 C4D 0.020 +HDD plan-14 CHA 0.020 +HDD plan-14 ND 0.020 +HDD plan-15 CBD 0.020 +HDD plan-15 CGD 0.020 +HDD plan-15 O1D 0.020 +HDD plan-15 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HDD ring-1 NB YES +HDD ring-1 C1B YES +HDD ring-1 C2B YES +HDD ring-1 C3B YES +HDD ring-1 C4B YES +HDD ring-2 NC YES +HDD ring-2 C1C YES +HDD ring-2 C2C YES +HDD ring-2 C3C YES +HDD ring-2 C4C YES +HDD ring-3 ND NO +HDD ring-3 C1D NO +HDD ring-3 C2D NO +HDD ring-3 C3D NO +HDD ring-3 C4D NO +HDD ring-4 C3D NO +HDD ring-4 CAD NO +HDD ring-4 CBD NO +HDD ring-4 CGD NO +HDD ring-4 O1D NO +HDD ring-5 NA YES +HDD ring-5 C1A YES +HDD ring-5 C2A YES +HDD ring-5 C3A YES +HDD ring-5 C4A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HDD acedrg 311 'dictionary generator' +HDD 'acedrg_database' 12 'data source' +HDD rdkit 2019.09.1 'Chemoinformatics tool' +HDD servalcat 0.4.93 'optimization tool' +HDD metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HDE.cif b/h/HDE.cif new file mode 100644 index 000000000..f95b22caa --- /dev/null +++ b/h/HDE.cif @@ -0,0 +1,644 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +HDE HDE "CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE 17R, 18S" NON-POLYMER 78 43 . + +data_comp_HDE +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +HDE FE FE FE FE 2.00 -1.477 5.273 -8.443 +HDE NA NA N NRD5 -1 0.132 4.693 -7.146 +HDE NB NB N NRD5 -1 -2.767 3.925 -7.473 +HDE NC NC N NRD5 1 -3.055 5.826 -9.738 +HDE ND ND N NRD5 1 -0.246 6.690 -9.382 +HDE C1A C1A C CR5 0 1.391 5.218 -7.154 +HDE O1A O1A O O 0 2.739 5.657 -5.270 +HDE C1B C1B C CR5 0 -2.464 3.155 -6.395 +HDE C1C C1C C CR5 0 -4.307 5.296 -9.755 +HDE C1D C1D C CR5 0 -0.580 7.516 -10.410 +HDE O1D O1D O O 0 5.278 9.992 -8.052 +HDE C2A C2A C CT 0 2.351 4.561 -6.167 +HDE O2A O2A O O 0 4.537 6.358 -4.148 +HDE C2B C2B C CR5 0 -3.566 2.410 -6.046 +HDE C2C C2C C CR5 0 -5.042 5.903 -10.747 +HDE C2D C2D C CR5 0 0.502 8.306 -10.724 +HDE O2D O2D O OC -1 4.649 11.258 -9.745 +HDE C3A C3A C CT 0 1.379 3.582 -5.388 +HDE C3B C3B C CR5 0 -4.567 2.727 -6.922 +HDE C3C C3C C CR5 0 -4.224 6.811 -11.363 +HDE C3D C3D C CR5 0 1.520 7.953 -9.883 +HDE C4A C4A C CR5 0 0.035 3.800 -6.122 +HDE C4B C4B C CR5 0 -4.060 3.669 -7.799 +HDE C4C C4C C CR5 0 -2.999 6.756 -10.725 +HDE C4D C4D C CR5 0 1.040 6.960 -9.051 +HDE CAA CAA C CH2 0 3.693 4.100 -6.730 +HDE CAB CAB C CH2 0 -5.967 2.163 -6.925 +HDE CAC CAC C CH2 0 -4.593 7.713 -12.514 +HDE CAD CAD C CH2 0 2.907 8.544 -9.849 +HDE CBA CBA C CH2 0 4.683 4.417 -5.621 +HDE CBB CBB C CH3 0 -6.945 3.014 -6.126 +HDE CBC CBC C CH3 0 -5.088 9.079 -12.056 +HDE CBD CBD C CH2 0 3.061 9.709 -8.876 +HDE CGA CGA C CR5 0 4.046 5.570 -4.913 +HDE CGD CGD C C 0 4.436 10.371 -8.892 +HDE CHA CHA C C1 0 1.751 6.275 -8.001 +HDE CHB CHB C C1 0 -1.159 3.153 -5.776 +HDE CHC CHC C C1 0 -4.731 4.297 -8.862 +HDE CHD CHD C C1 0 -1.851 7.516 -11.009 +HDE CMA CMA C CH3 0 1.745 2.100 -5.287 +HDE CMB CMB C CH3 0 -3.665 1.417 -4.916 +HDE CMC CMC C CH3 0 -6.477 5.618 -11.113 +HDE CMD CMD C CH3 0 0.576 9.359 -11.801 +HDE ONA ONA O OH1 0 1.260 4.031 -4.035 +HDE HAA HAA H H 0 3.922 4.593 -7.540 +HDE HAAA HAAA H H 0 3.692 3.147 -6.936 +HDE HAB HAB H H 0 -5.959 1.252 -6.552 +HDE HABA HABA H H 0 -6.289 2.095 -7.853 +HDE HAC HAC H H 0 -5.293 7.288 -13.060 +HDE HACA HACA H H 0 -3.808 7.839 -13.095 +HDE HAD HAD H H 0 3.161 8.848 -10.747 +HDE HADA HADA H H 0 3.552 7.845 -9.604 +HDE HBA HBA H H 0 5.557 4.669 -5.988 +HDE HBAA HBAA H H 0 4.796 3.652 -5.017 +HDE HBB HBB H H 0 -7.831 2.610 -6.159 +HDE HBBA HBBA H H 0 -6.983 3.911 -6.507 +HDE HBBB HBBB H H 0 -6.648 3.069 -5.199 +HDE HBC HBC H H 0 -5.313 9.622 -12.833 +HDE HBCA HBCA H H 0 -4.389 9.523 -11.541 +HDE HBCB HBCB H H 0 -5.880 8.968 -11.498 +HDE HBD HBD H H 0 2.880 9.386 -7.963 +HDE HBDA HBDA H H 0 2.382 10.391 -9.088 +HDE HHA HHA H H 0 2.610 6.623 -7.828 +HDE HHB HHB H H 0 -1.128 2.648 -4.981 +HDE HHC HHC H H 0 -5.612 3.985 -9.007 +HDE HHD HHD H H 0 -1.951 8.126 -11.725 +HDE HMA HMA H H 0 2.609 2.007 -4.846 +HDE HMAA HMAA H H 0 1.791 1.714 -6.181 +HDE HMAB HMAB H H 0 1.068 1.630 -4.765 +HDE HMB HMB H H 0 -4.559 1.427 -4.540 +HDE HMBA HMBA H H 0 -3.035 1.645 -4.215 +HDE HMBB HMBB H H 0 -3.466 0.526 -5.248 +HDE HMC HMC H H 0 -6.906 6.426 -11.435 +HDE HMCA HMCA H H 0 -6.962 5.301 -10.336 +HDE HMCB HMCB H H 0 -6.506 4.940 -11.808 +HDE HMD HMD H H 0 1.156 10.084 -11.519 +HDE HMDA HMDA H H 0 -0.307 9.721 -11.975 +HDE HMDB HMDB H H 0 0.927 8.965 -12.616 +HDE HONA HONA H H 0 0.627 3.685 -3.612 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HDE NA N[5](C[5]C[5,5]C)(C[5]C[5]C){2|C<4>,2|O<2>} +HDE NB N[5a](C[5a]C[5a]C)2{2|C<4>} +HDE NC N[5a](C[5a]C[5a]C)2{2|C<4>} +HDE ND N[5a](C[5a]C[5a]C)2{2|C<4>} +HDE C1A C[5](C[5,5]C[5]2O[5])(N[5]C[5])(CC[5a]H){1|O<2>,2|C<3>,2|C<4>,2|H<1>} +HDE O1A O[5](C[5,5]C[5]3)(C[5]C[5]O){1|C<4>,1|N<2>,1|O<2>,2|C<3>,4|H<1>} +HDE C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +HDE C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HDE C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HDE O1D O(CCO) +HDE C2A C[5,5](C[5]C[5]CO)(C[5]C[5]HH)(C[5]N[5]C)(O[5]C[5]){1|C<3>,1|O<1>,2|H<1>} +HDE O2A O(C[5]C[5]O[5]) +HDE C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HDE C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HDE C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HDE O2D O(CCO) +HDE C3A C[5](C[5,5]C[5]2O[5])(C[5]N[5]C)(CH3)(OH){1|C<4>,2|C<3>,2|H<1>} +HDE C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HDE C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HDE C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HDE C4A C[5](C[5]C[5,5]CO)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|O<2>} +HDE C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HDE C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HDE C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +HDE CAA C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(H)2{1|C<4>,1|N<2>,1|O<1>,1|O<2>,2|C<3>} +HDE CAB C(C[5a]C[5a]2)(CH3)(H)2 +HDE CAC C(C[5a]C[5a]2)(CH3)(H)2 +HDE CAD C(C[5a]C[5a]2)(CCHH)(H)2 +HDE CBA C[5](C[5]C[5,5]HH)(C[5]O[5]O)(H)2{1|C<3>,1|C<4>} +HDE CBB C(CC[5a]HH)(H)3 +HDE CBC C(CC[5a]HH)(H)3 +HDE CBD C(CC[5a]HH)(COO)(H)2 +HDE CGA C[5](C[5]C[5]HH)(O[5]C[5,5])(O){1|C<3>,1|C<4>,2|H<1>} +HDE CGD C(CCHH)(O)2 +HDE CHA C(C[5a]C[5a]N[5a])(C[5]C[5,5]N[5])(H) +HDE CHB C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +HDE CHC C(C[5a]C[5a]N[5a])2(H) +HDE CHD C(C[5a]C[5a]N[5a])2(H) +HDE CMA C(C[5]C[5,5]C[5]O)(H)3 +HDE CMB C(C[5a]C[5a]2)(H)3 +HDE CMC C(C[5a]C[5a]2)(H)3 +HDE CMD C(C[5a]C[5a]2)(H)3 +HDE ONA O(C[5]C[5,5]C[5]C)(H) +HDE HAA H(C[5]C[5,5]C[5]H) +HDE HAAA H(C[5]C[5,5]C[5]H) +HDE HAB H(CC[5a]CH) +HDE HABA H(CC[5a]CH) +HDE HAC H(CC[5a]CH) +HDE HACA H(CC[5a]CH) +HDE HAD H(CC[5a]CH) +HDE HADA H(CC[5a]CH) +HDE HBA H(C[5]C[5]2H) +HDE HBAA H(C[5]C[5]2H) +HDE HBB H(CCHH) +HDE HBBA H(CCHH) +HDE HBBB H(CCHH) +HDE HBC H(CCHH) +HDE HBCA H(CCHH) +HDE HBCB H(CCHH) +HDE HBD H(CCCH) +HDE HBDA H(CCCH) +HDE HHA H(CC[5a]C[5]) +HDE HHB H(CC[5a]C[5]) +HDE HHC H(CC[5a]2) +HDE HHD H(CC[5a]2) +HDE HMA H(CC[5]HH) +HDE HMAA H(CC[5]HH) +HDE HMAB H(CC[5]HH) +HDE HMB H(CC[5a]HH) +HDE HMBA H(CC[5a]HH) +HDE HMBB H(CC[5a]HH) +HDE HMC H(CC[5a]HH) +HDE HMCA H(CC[5a]HH) +HDE HMCB H(CC[5a]HH) +HDE HMD H(CC[5a]HH) +HDE HMDA H(CC[5a]HH) +HDE HMDB H(CC[5a]HH) +HDE HONA H(OC[5]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +HDE FE NA SINGLE n 2.01 0.08 2.01 0.08 +HDE FE NB SINGLE n 2.01 0.08 2.01 0.08 +HDE FE NC SINGLE n 2.01 0.08 2.01 0.08 +HDE FE ND SINGLE n 2.01 0.08 2.01 0.08 +HDE NA C1A SINGLE n 1.357 0.0200 1.357 0.0200 +HDE NA C4A SINGLE n 1.357 0.0200 1.357 0.0200 +HDE NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +HDE NB C4B SINGLE y 1.350 0.0200 1.350 0.0200 +HDE NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +HDE NC C4C DOUBLE y 1.350 0.0200 1.350 0.0200 +HDE ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +HDE ND C4D DOUBLE y 1.350 0.0200 1.350 0.0200 +HDE C1A C2A SINGLE n 1.520 0.0111 1.520 0.0111 +HDE C1A CHA DOUBLE n 1.385 0.0200 1.385 0.0200 +HDE O1A C2A SINGLE n 1.462 0.0200 1.462 0.0200 +HDE O1A CGA SINGLE n 1.358 0.0100 1.358 0.0100 +HDE C1B C2B DOUBLE y 1.361 0.0165 1.361 0.0165 +HDE C1B CHB SINGLE n 1.435 0.0190 1.435 0.0190 +HDE C1C C2C SINGLE y 1.361 0.0165 1.361 0.0165 +HDE C1C CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +HDE C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +HDE C1D CHD DOUBLE n 1.393 0.0200 1.393 0.0200 +HDE O1D CGD DOUBLE n 1.249 0.0161 1.249 0.0161 +HDE C2A C3A SINGLE n 1.554 0.0200 1.554 0.0200 +HDE C2A CAA SINGLE n 1.514 0.0100 1.514 0.0100 +HDE O2A CGA DOUBLE n 1.203 0.0100 1.203 0.0100 +HDE C2B C3B SINGLE y 1.361 0.0149 1.361 0.0149 +HDE C2B CMB SINGLE n 1.501 0.0106 1.501 0.0106 +HDE C2C C3C DOUBLE y 1.361 0.0149 1.361 0.0149 +HDE C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +HDE C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +HDE C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +HDE O2D CGD SINGLE n 1.249 0.0161 1.249 0.0161 +HDE C3A C4A SINGLE n 1.522 0.0199 1.522 0.0199 +HDE C3A CMA SINGLE n 1.520 0.0103 1.520 0.0103 +HDE C3A ONA SINGLE n 1.422 0.0158 1.422 0.0158 +HDE C3B C4B DOUBLE y 1.374 0.0147 1.374 0.0147 +HDE C3B CAB SINGLE n 1.502 0.0103 1.502 0.0103 +HDE C3C C4C SINGLE y 1.374 0.0147 1.374 0.0147 +HDE C3C CAC SINGLE n 1.502 0.0103 1.502 0.0103 +HDE C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +HDE C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +HDE C4A CHB DOUBLE n 1.385 0.0200 1.385 0.0200 +HDE C4B CHC SINGLE n 1.393 0.0200 1.393 0.0200 +HDE C4C CHD SINGLE n 1.393 0.0200 1.393 0.0200 +HDE C4D CHA SINGLE n 1.435 0.0190 1.435 0.0190 +HDE CAA CBA SINGLE n 1.520 0.0111 1.520 0.0111 +HDE CAB CBB SINGLE n 1.522 0.0170 1.522 0.0170 +HDE CAC CBC SINGLE n 1.522 0.0170 1.522 0.0170 +HDE CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +HDE CBA CGA SINGLE n 1.498 0.0109 1.498 0.0109 +HDE CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +HDE CAA HAA SINGLE n 1.092 0.0100 0.976 0.0107 +HDE CAA HAAA SINGLE n 1.092 0.0100 0.976 0.0107 +HDE CAB HAB SINGLE n 1.092 0.0100 0.985 0.0107 +HDE CAB HABA SINGLE n 1.092 0.0100 0.985 0.0107 +HDE CAC HAC SINGLE n 1.092 0.0100 0.985 0.0107 +HDE CAC HACA SINGLE n 1.092 0.0100 0.985 0.0107 +HDE CAD HAD SINGLE n 1.092 0.0100 0.983 0.0149 +HDE CAD HADA SINGLE n 1.092 0.0100 0.983 0.0149 +HDE CBA HBA SINGLE n 1.092 0.0100 0.981 0.0103 +HDE CBA HBAA SINGLE n 1.092 0.0100 0.981 0.0103 +HDE CBB HBB SINGLE n 1.092 0.0100 0.975 0.0134 +HDE CBB HBBA SINGLE n 1.092 0.0100 0.975 0.0134 +HDE CBB HBBB SINGLE n 1.092 0.0100 0.975 0.0134 +HDE CBC HBC SINGLE n 1.092 0.0100 0.975 0.0134 +HDE CBC HBCA SINGLE n 1.092 0.0100 0.975 0.0134 +HDE CBC HBCB SINGLE n 1.092 0.0100 0.975 0.0134 +HDE CBD HBD SINGLE n 1.092 0.0100 0.985 0.0125 +HDE CBD HBDA SINGLE n 1.092 0.0100 0.985 0.0125 +HDE CHA HHA SINGLE n 1.085 0.0150 0.944 0.0100 +HDE CHB HHB SINGLE n 1.085 0.0150 0.944 0.0100 +HDE CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +HDE CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +HDE CMA HMA SINGLE n 1.092 0.0100 0.975 0.0120 +HDE CMA HMAA SINGLE n 1.092 0.0100 0.975 0.0120 +HDE CMA HMAB SINGLE n 1.092 0.0100 0.975 0.0120 +HDE CMB HMB SINGLE n 1.092 0.0100 0.971 0.0135 +HDE CMB HMBA SINGLE n 1.092 0.0100 0.971 0.0135 +HDE CMB HMBB SINGLE n 1.092 0.0100 0.971 0.0135 +HDE CMC HMC SINGLE n 1.092 0.0100 0.971 0.0135 +HDE CMC HMCA SINGLE n 1.092 0.0100 0.971 0.0135 +HDE CMC HMCB SINGLE n 1.092 0.0100 0.971 0.0135 +HDE CMD HMD SINGLE n 1.092 0.0100 0.971 0.0135 +HDE CMD HMDA SINGLE n 1.092 0.0100 0.971 0.0135 +HDE CMD HMDB SINGLE n 1.092 0.0100 0.971 0.0135 +HDE ONA HONA SINGLE n 0.972 0.0180 0.833 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +HDE FE NA C1A 125.6290 5.0 +HDE FE NA C4A 125.6290 5.0 +HDE FE NB C1B 127.3755 5.0 +HDE FE NB C4B 127.3755 5.0 +HDE FE NC C1C 127.3755 5.0 +HDE FE NC C4C 127.3755 5.0 +HDE FE ND C1D 127.3755 5.0 +HDE FE ND C4D 127.3755 5.0 +HDE C1A NA C4A 108.742 1.50 +HDE C1B NB C4B 105.249 3.00 +HDE C1C NC C4C 105.249 3.00 +HDE C1D ND C4D 105.249 3.00 +HDE NA C1A C2A 113.219 3.00 +HDE NA C1A CHA 122.383 3.00 +HDE C2A C1A CHA 124.398 3.00 +HDE C2A O1A CGA 110.837 1.50 +HDE NB C1B C2B 108.743 1.50 +HDE NB C1B CHB 122.751 3.00 +HDE C2B C1B CHB 128.506 3.00 +HDE NC C1C C2C 108.743 1.50 +HDE NC C1C CHC 122.751 3.00 +HDE C2C C1C CHC 128.506 3.00 +HDE ND C1D C2D 108.743 1.50 +HDE ND C1D CHD 122.751 3.00 +HDE C2D C1D CHD 128.506 3.00 +HDE C1A C2A O1A 108.610 3.00 +HDE C1A C2A C3A 102.606 3.00 +HDE C1A C2A CAA 116.876 2.68 +HDE O1A C2A C3A 110.119 3.00 +HDE O1A C2A CAA 104.678 1.73 +HDE C3A C2A CAA 116.206 3.00 +HDE C1B C2B C3B 108.632 3.00 +HDE C1B C2B CMB 126.624 1.50 +HDE C3B C2B CMB 124.744 3.00 +HDE C1C C2C C3C 108.632 3.00 +HDE C1C C2C CMC 126.624 1.50 +HDE C3C C2C CMC 124.744 3.00 +HDE C1D C2D C3D 108.632 3.00 +HDE C1D C2D CMD 126.624 1.50 +HDE C3D C2D CMD 124.744 3.00 +HDE C2A C3A C4A 103.456 3.00 +HDE C2A C3A CMA 114.165 3.00 +HDE C2A C3A ONA 110.823 3.00 +HDE C4A C3A CMA 111.549 3.00 +HDE C4A C3A ONA 110.251 3.00 +HDE CMA C3A ONA 109.876 3.00 +HDE C2B C3B C4B 108.632 3.00 +HDE C2B C3B CAB 125.891 1.50 +HDE C4B C3B CAB 125.476 3.00 +HDE C2C C3C C4C 108.632 3.00 +HDE C2C C3C CAC 125.891 1.50 +HDE C4C C3C CAC 125.476 3.00 +HDE C2D C3D C4D 108.632 3.00 +HDE C2D C3D CAD 125.990 1.50 +HDE C4D C3D CAD 125.377 3.00 +HDE NA C4A C3A 112.202 2.95 +HDE NA C4A CHB 123.366 2.02 +HDE C3A C4A CHB 124.431 3.00 +HDE NB C4B C3B 108.743 1.50 +HDE NB C4B CHC 122.751 3.00 +HDE C3B C4B CHC 128.506 3.00 +HDE NC C4C C3C 108.743 1.50 +HDE NC C4C CHD 122.751 3.00 +HDE C3C C4C CHD 128.506 3.00 +HDE ND C4D C3D 108.743 1.50 +HDE ND C4D CHA 122.751 3.00 +HDE C3D C4D CHA 128.506 3.00 +HDE C2A CAA CBA 103.864 3.00 +HDE C2A CAA HAA 110.792 1.50 +HDE C2A CAA HAAA 110.792 1.50 +HDE CBA CAA HAA 110.894 1.50 +HDE CBA CAA HAAA 110.894 1.50 +HDE HAA CAA HAAA 109.120 1.50 +HDE C3B CAB CBB 112.705 1.50 +HDE C3B CAB HAB 109.068 1.50 +HDE C3B CAB HABA 109.068 1.50 +HDE CBB CAB HAB 108.996 1.50 +HDE CBB CAB HABA 108.996 1.50 +HDE HAB CAB HABA 107.849 1.50 +HDE C3C CAC CBC 112.705 1.50 +HDE C3C CAC HAC 109.068 1.50 +HDE C3C CAC HACA 109.068 1.50 +HDE CBC CAC HAC 108.996 1.50 +HDE CBC CAC HACA 108.996 1.50 +HDE HAC CAC HACA 107.849 1.50 +HDE C3D CAD CBD 113.932 3.00 +HDE C3D CAD HAD 109.001 1.50 +HDE C3D CAD HADA 109.001 1.50 +HDE CBD CAD HAD 108.631 1.50 +HDE CBD CAD HADA 108.631 1.50 +HDE HAD CAD HADA 107.419 2.31 +HDE CAA CBA CGA 104.322 1.50 +HDE CAA CBA HBA 110.957 1.50 +HDE CAA CBA HBAA 110.957 1.50 +HDE CGA CBA HBA 110.765 1.50 +HDE CGA CBA HBAA 110.765 1.50 +HDE HBA CBA HBAA 108.933 1.50 +HDE CAB CBB HBB 109.532 1.50 +HDE CAB CBB HBBA 109.532 1.50 +HDE CAB CBB HBBB 109.532 1.50 +HDE HBB CBB HBBA 109.323 2.47 +HDE HBB CBB HBBB 109.323 2.47 +HDE HBBA CBB HBBB 109.323 2.47 +HDE CAC CBC HBC 109.532 1.50 +HDE CAC CBC HBCA 109.532 1.50 +HDE CAC CBC HBCB 109.532 1.50 +HDE HBC CBC HBCA 109.323 2.47 +HDE HBC CBC HBCB 109.323 2.47 +HDE HBCA CBC HBCB 109.323 2.47 +HDE CAD CBD CGD 114.716 3.00 +HDE CAD CBD HBD 108.790 1.50 +HDE CAD CBD HBDA 108.790 1.50 +HDE CGD CBD HBD 108.586 1.50 +HDE CGD CBD HBDA 108.586 1.50 +HDE HBD CBD HBDA 107.505 1.50 +HDE O1A CGA O2A 120.972 1.50 +HDE O1A CGA CBA 109.991 1.50 +HDE O2A CGA CBA 129.036 1.50 +HDE O1D CGD O2D 124.063 1.82 +HDE O1D CGD CBD 117.968 3.00 +HDE O2D CGD CBD 117.968 3.00 +HDE C1A CHA C4D 125.934 3.00 +HDE C1A CHA HHA 117.413 2.75 +HDE C4D CHA HHA 116.653 3.00 +HDE C1B CHB C4A 126.181 3.00 +HDE C1B CHB HHB 116.900 3.00 +HDE C4A CHB HHB 116.920 1.50 +HDE C1C CHC C4B 124.237 3.00 +HDE C1C CHC HHC 117.882 3.00 +HDE C4B CHC HHC 117.882 3.00 +HDE C1D CHD C4C 124.237 3.00 +HDE C1D CHD HHD 117.882 3.00 +HDE C4C CHD HHD 117.882 3.00 +HDE C3A CMA HMA 109.432 1.50 +HDE C3A CMA HMAA 109.432 1.50 +HDE C3A CMA HMAB 109.432 1.50 +HDE HMA CMA HMAA 109.486 1.50 +HDE HMA CMA HMAB 109.486 1.50 +HDE HMAA CMA HMAB 109.486 1.50 +HDE C2B CMB HMB 109.572 1.50 +HDE C2B CMB HMBA 109.572 1.50 +HDE C2B CMB HMBB 109.572 1.50 +HDE HMB CMB HMBA 109.322 1.87 +HDE HMB CMB HMBB 109.322 1.87 +HDE HMBA CMB HMBB 109.322 1.87 +HDE C2C CMC HMC 109.572 1.50 +HDE C2C CMC HMCA 109.572 1.50 +HDE C2C CMC HMCB 109.572 1.50 +HDE HMC CMC HMCA 109.322 1.87 +HDE HMC CMC HMCB 109.322 1.87 +HDE HMCA CMC HMCB 109.322 1.87 +HDE C2D CMD HMD 109.572 1.50 +HDE C2D CMD HMDA 109.572 1.50 +HDE C2D CMD HMDB 109.572 1.50 +HDE HMD CMD HMDA 109.322 1.87 +HDE HMD CMD HMDB 109.322 1.87 +HDE HMDA CMD HMDB 109.322 1.87 +HDE C3A ONA HONA 108.983 3.00 +HDE NA FE NC 180.0 7.53 +HDE NA FE ND 90.02 6.22 +HDE NA FE NB 90.02 6.22 +HDE NC FE ND 90.02 6.22 +HDE NC FE NB 90.02 6.22 +HDE ND FE NB 180.0 7.53 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +HDE sp2_sp2_1 CHB C4A NA C1A 180.000 5.0 1 +HDE sp2_sp2_2 CHA C1A NA C4A 180.000 5.0 1 +HDE sp3_sp3_1 C1A C2A C3A CMA 180.000 10.0 3 +HDE sp3_sp3_2 C1A C2A CAA CBA 180.000 10.0 3 +HDE const_0 CMB C2B C3B CAB 0.000 0.0 1 +HDE sp2_sp3_1 C1B C2B CMB HMB 150.000 20.0 6 +HDE const_1 CMC C2C C3C CAC 0.000 0.0 1 +HDE sp2_sp3_2 C1C C2C CMC HMC 150.000 20.0 6 +HDE const_2 CMD C2D C3D CAD 0.000 0.0 1 +HDE sp2_sp3_3 C1D C2D CMD HMD 150.000 20.0 6 +HDE sp2_sp3_4 CHB C4A C3A CMA -60.000 20.0 6 +HDE sp3_sp3_3 ONA C3A CMA HMA -60.000 10.0 3 +HDE sp3_sp3_4 CMA C3A ONA HONA -60.000 10.0 3 +HDE const_3 CAB C3B C4B CHC 0.000 0.0 1 +HDE sp2_sp3_5 C2B C3B CAB CBB -90.000 20.0 6 +HDE const_4 CAC C3C C4C CHD 0.000 0.0 1 +HDE sp2_sp3_6 C2C C3C CAC CBC -90.000 20.0 6 +HDE const_5 CAD C3D C4D CHA 0.000 0.0 1 +HDE sp2_sp3_7 C2D C3D CAD CBD -90.000 20.0 6 +HDE const_6 CHC C4B NB C1B 180.000 0.0 1 +HDE const_7 CHB C1B NB C4B 180.000 0.0 1 +HDE sp2_sp2_3 NA C4A CHB C1B 0.000 5.0 2 +HDE sp2_sp2_4 NB C4B CHC C1C 0.000 5.0 2 +HDE sp2_sp2_5 NC C4C CHD C1D 0.000 5.0 2 +HDE sp2_sp2_6 ND C4D CHA C1A 0.000 5.0 2 +HDE sp3_sp3_5 C2A CAA CBA CGA 60.000 10.0 3 +HDE sp3_sp3_6 C3B CAB CBB HBB 180.000 10.0 3 +HDE sp3_sp3_7 C3C CAC CBC HBC 180.000 10.0 3 +HDE sp3_sp3_8 C3D CAD CBD CGD 180.000 10.0 3 +HDE sp2_sp3_8 O2A CGA CBA CAA 180.000 20.0 6 +HDE const_8 CHD C4C NC C1C 180.000 0.0 1 +HDE const_9 CHC C1C NC C4C 180.000 0.0 1 +HDE sp2_sp3_9 O1D CGD CBD CAD 120.000 20.0 6 +HDE const_10 CHA C4D ND C1D 180.000 0.0 1 +HDE const_11 CHD C1D ND C4D 180.000 0.0 1 +HDE sp2_sp3_10 CHA C1A C2A O1A -60.000 20.0 6 +HDE sp2_sp2_7 NA C1A CHA C4D 0.000 5.0 2 +HDE sp2_sp3_11 C1A C2A O1A CGA 180.000 20.0 3 +HDE sp2_sp2_8 O2A CGA O1A C2A 180.000 5.0 1 +HDE const_12 CHB C1B C2B CMB 0.000 0.0 1 +HDE sp2_sp2_9 NB C1B CHB C4A 0.000 5.0 2 +HDE const_13 CHC C1C C2C CMC 0.000 0.0 1 +HDE sp2_sp2_10 NC C1C CHC C4B 0.000 5.0 2 +HDE const_14 CHD C1D C2D CMD 0.000 0.0 1 +HDE sp2_sp2_11 ND C1D CHD C4C 0.000 5.0 2 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +HDE chir_1 C2A O1A C3A C1A negative +HDE chir_2 C3A ONA C2A C4A positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +HDE plan-12 FE 0.060 +HDE plan-12 NA 0.060 +HDE plan-12 C1A 0.060 +HDE plan-12 C4A 0.060 +HDE plan-13 FE 0.060 +HDE plan-13 NB 0.060 +HDE plan-13 C1B 0.060 +HDE plan-13 C4B 0.060 +HDE plan-14 FE 0.060 +HDE plan-14 NC 0.060 +HDE plan-14 C1C 0.060 +HDE plan-14 C4C 0.060 +HDE plan-15 FE 0.060 +HDE plan-15 ND 0.060 +HDE plan-15 C1D 0.060 +HDE plan-15 C4D 0.060 +HDE plan-1 C1B 0.020 +HDE plan-1 C2B 0.020 +HDE plan-1 C3B 0.020 +HDE plan-1 C4B 0.020 +HDE plan-1 CAB 0.020 +HDE plan-1 CHB 0.020 +HDE plan-1 CHC 0.020 +HDE plan-1 CMB 0.020 +HDE plan-1 NB 0.020 +HDE plan-2 C1C 0.020 +HDE plan-2 C2C 0.020 +HDE plan-2 C3C 0.020 +HDE plan-2 C4C 0.020 +HDE plan-2 CAC 0.020 +HDE plan-2 CHC 0.020 +HDE plan-2 CHD 0.020 +HDE plan-2 CMC 0.020 +HDE plan-2 NC 0.020 +HDE plan-3 C1D 0.020 +HDE plan-3 C2D 0.020 +HDE plan-3 C3D 0.020 +HDE plan-3 C4D 0.020 +HDE plan-3 CAD 0.020 +HDE plan-3 CHA 0.020 +HDE plan-3 CHD 0.020 +HDE plan-3 CMD 0.020 +HDE plan-3 ND 0.020 +HDE plan-4 C1A 0.020 +HDE plan-4 C2A 0.020 +HDE plan-4 CHA 0.020 +HDE plan-4 NA 0.020 +HDE plan-5 C3A 0.020 +HDE plan-5 C4A 0.020 +HDE plan-5 CHB 0.020 +HDE plan-5 NA 0.020 +HDE plan-6 CBA 0.020 +HDE plan-6 CGA 0.020 +HDE plan-6 O1A 0.020 +HDE plan-6 O2A 0.020 +HDE plan-7 CBD 0.020 +HDE plan-7 CGD 0.020 +HDE plan-7 O1D 0.020 +HDE plan-7 O2D 0.020 +HDE plan-8 C1A 0.020 +HDE plan-8 C4D 0.020 +HDE plan-8 CHA 0.020 +HDE plan-8 HHA 0.020 +HDE plan-9 C1B 0.020 +HDE plan-9 C4A 0.020 +HDE plan-9 CHB 0.020 +HDE plan-9 HHB 0.020 +HDE plan-10 C1C 0.020 +HDE plan-10 C4B 0.020 +HDE plan-10 CHC 0.020 +HDE plan-10 HHC 0.020 +HDE plan-11 C1D 0.020 +HDE plan-11 C4C 0.020 +HDE plan-11 CHD 0.020 +HDE plan-11 HHD 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HDE ring-1 NA NO +HDE ring-1 C1A NO +HDE ring-1 C2A NO +HDE ring-1 C3A NO +HDE ring-1 C4A NO +HDE ring-2 O1A NO +HDE ring-2 C2A NO +HDE ring-2 CAA NO +HDE ring-2 CBA NO +HDE ring-2 CGA NO +HDE ring-3 NB YES +HDE ring-3 C1B YES +HDE ring-3 C2B YES +HDE ring-3 C3B YES +HDE ring-3 C4B YES +HDE ring-4 NC YES +HDE ring-4 C1C YES +HDE ring-4 C2C YES +HDE ring-4 C3C YES +HDE ring-4 C4C YES +HDE ring-5 ND YES +HDE ring-5 C1D YES +HDE ring-5 C2D YES +HDE ring-5 C3D YES +HDE ring-5 C4D YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HDE acedrg 311 'dictionary generator' +HDE 'acedrg_database' 12 'data source' +HDE rdkit 2019.09.1 'Chemoinformatics tool' +HDE servalcat 0.4.93 'optimization tool' +HDE metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HDM.cif b/h/HDM.cif index d43ab6835..53005238f 100644 --- a/h/HDM.cif +++ b/h/HDM.cif @@ -7,99 +7,100 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HDM HDM 'DIMETHYL PROPIONATE ESTER HEME ' NON-POLYMER 81 45 . +HDM HDM "DIMETHYL PROPIONATE ESTER HEME" NON-POLYMER 80 44 . data_comp_HDM loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HDM O1D O O -0.500 0.000 0.000 0.000 -HDM CGD C C 0.000 -0.553 -1.086 0.284 -HDM O2D O O2 -0.500 0.123 -2.136 0.343 -HDM CSD C CH3 0.000 1.600 -2.173 0.087 -HDM HSD3 H H 0.000 1.815 -1.834 -0.899 -HDM HSD2 H H 0.000 2.113 -1.546 0.779 -HDM HSD1 H H 0.000 1.971 -3.166 0.192 -HDM CBD C CH2 0.000 -2.035 -1.127 0.553 -HDM HP63 H H 0.000 -2.210 -1.499 1.565 -HDM HP64 H H 0.000 -2.516 -1.794 -0.166 -HDM CAD C CH2 0.000 -2.619 0.280 0.416 -HDM HP61 H H 0.000 -2.442 0.650 -0.596 -HDM HP62 H H 0.000 -2.135 0.945 1.135 -HDM C3D C CR5 0.000 -4.100 0.239 0.686 -HDM C4D C CR5 0.000 -5.133 0.024 -0.281 -HDM CHA C C1 0.000 -4.991 -0.423 -1.554 -HDM HGM H H 0.000 -4.049 -0.838 -1.870 -HDM C1A C CR5 0.000 -6.052 -0.352 -2.459 -HDM ND N NR5 0.000 -6.324 0.363 0.292 -HDM FE FE FE 0.000 -7.910 0.850 -0.573 -HDM C2D C CR5 0.000 -4.707 0.396 1.876 -HDM CMD C CH3 0.000 -4.051 0.686 3.198 -HDM HM53 H H 0.000 -4.418 1.604 3.579 -HDM HM52 H H 0.000 -4.272 -0.093 3.879 -HDM HM51 H H 0.000 -3.003 0.753 3.064 -HDM C1D C CR5 0.000 -6.104 0.234 1.639 -HDM CHD C C1 0.000 -7.087 -0.001 2.545 -HDM HBM H H 0.000 -6.835 -0.187 3.575 -HDM C4C C CR5 0.000 -8.427 -0.002 2.144 -HDM NC N NR5 0.000 -8.910 0.493 0.984 -HDM C3C C CR5 0.000 -9.507 -0.509 2.898 -HDM CAC C C1 0.000 -9.423 -1.261 4.156 -HDM HV4A H H 0.000 -8.891 -2.197 4.190 -HDM CBC C C2 0.000 -10.003 -0.785 5.256 -HDM HV4T H H 0.000 -10.536 0.152 5.225 -HDM HV4C H H 0.000 -9.943 -1.335 6.182 -HDM C2C C CR5 0.000 -10.667 -0.083 2.237 -HDM CMC C CH3 0.000 -12.093 -0.362 2.629 -HDM HM33 H H 0.000 -12.699 -0.391 1.761 -HDM HM32 H H 0.000 -12.146 -1.295 3.127 -HDM HM31 H H 0.000 -12.438 0.403 3.275 -HDM C1C C CR5 0.000 -10.252 0.650 1.145 -HDM CHC C C1 0.000 -11.087 1.436 0.261 -HDM HAM H H 0.000 -12.127 1.580 0.500 -HDM C4B C CR5 0.000 -10.581 1.984 -0.851 -HDM NB N NR5 0.000 -9.371 1.678 -1.403 -HDM C3B C CR5 0.000 -11.190 3.053 -1.685 -HDM CAB C C1 0.000 -12.360 3.875 -1.344 -HDM HV2A H H 0.000 -12.771 4.555 -2.072 -HDM CBB C C2 0.000 -12.912 3.779 -0.138 -HDM HV2T H H 0.000 -12.443 3.178 0.626 -HDM HV2C H H 0.000 -13.830 4.301 0.083 -HDM C2B C CR5 0.000 -10.439 3.110 -2.825 -HDM CMB C CH3 0.000 -10.606 4.064 -3.975 -HDM HM13 H H 0.000 -9.719 4.629 -4.096 -HDM HM12 H H 0.000 -10.800 3.518 -4.861 -HDM HM11 H H 0.000 -11.416 4.716 -3.777 -HDM C1B C CR5 0.000 -9.460 2.084 -2.715 -HDM CHB C C1 0.000 -8.717 1.546 -3.718 -HDM HDM H H 0.000 -8.875 1.880 -4.730 -HDM C4A C CR5 0.000 -7.750 0.566 -3.460 -HDM NA N NR5 0.000 -7.203 0.340 -2.239 -HDM C3A C CR5 0.000 -7.171 -0.311 -4.374 -HDM CMA C CH3 0.000 -7.592 -0.510 -5.806 -HDM HM83 H H 0.000 -7.989 0.396 -6.186 -HDM HM82 H H 0.000 -6.752 -0.797 -6.384 -HDM HM81 H H 0.000 -8.330 -1.267 -5.856 -HDM C2A C CR5 0.000 -6.147 -0.965 -3.709 -HDM CAA C CH2 0.000 -5.251 -2.037 -4.263 -HDM HP71 H H 0.000 -5.792 -2.607 -5.021 -HDM HP72 H H 0.000 -4.943 -2.706 -3.457 -HDM CBA C CH2 0.000 -4.015 -1.392 -4.893 -HDM HP73 H H 0.000 -3.475 -0.822 -4.134 -HDM HP74 H H 0.000 -4.324 -0.723 -5.698 -HDM CGA C C 0.000 -3.116 -2.467 -5.448 -HDM O1A O O -0.500 -3.443 -3.670 -5.347 -HDM O2A O O2 -0.500 -2.043 -2.156 -6.010 -HDM CSA C CH3 0.000 -1.098 -3.169 -6.587 -HDM HSA3 H H 0.000 -0.759 -3.835 -5.828 -HDM HSA2 H H 0.000 -1.583 -3.738 -7.345 -HDM HSA1 H H 0.000 -0.252 -2.685 -7.016 +HDM FE FE FE FE 4.00 -9.433 -1.193 4.358 +HDM NA NA N NRD5 -1 -10.407 -0.631 6.089 +HDM C1A C1A C CR5 0 -11.689 -0.927 6.436 +HDM C2A C2A C CR5 0 -12.010 -0.291 7.621 +HDM CAA CAA C CH2 0 -13.333 -0.353 8.344 +HDM CBA CBA C CH2 0 -13.455 -1.512 9.331 +HDM CGA CGA C C 0 -14.830 -1.668 9.919 +HDM O1A O1A O O 0 -15.327 -0.908 10.723 +HDM O2A O2A O O 0 -15.445 -2.774 9.439 +HDM CSA CSA C CH3 0 -16.781 -3.111 9.895 +HDM C3A C3A C CR5 0 -10.900 0.395 8.018 +HDM CMA CMA C CH3 0 -10.785 1.243 9.260 +HDM C4A C4A C CR5 0 -9.923 0.173 7.075 +HDM CHB CHB C C1 0 -8.628 0.695 7.063 +HDM C1B C1B C CR5 0 -7.632 0.616 6.085 +HDM NB NB N NRD5 -1 -7.792 -0.067 4.919 +HDM C2B C2B C CR5 0 -6.371 1.209 6.123 +HDM CMB CMB C CH3 0 -5.792 2.048 7.232 +HDM C3B C3B C CR5 0 -5.693 0.876 4.930 +HDM CAB CAB C C1 0 -4.309 1.349 4.612 +HDM CBB CBB C C2 0 -3.442 1.085 3.659 +HDM C4B C4B C CR5 0 -6.606 0.106 4.208 +HDM CHC CHC C C1 0 -6.432 -0.480 2.943 +HDM C1C C1C C CR5 0 -7.235 -1.361 2.212 +HDM NC NC N NRD5 -1 -8.465 -1.759 2.626 +HDM C2C C2C C CR5 0 -6.913 -1.961 0.993 +HDM CMC CMC C CH3 0 -5.632 -1.784 0.223 +HDM C3C C3C C CR5 0 -7.996 -2.792 0.620 +HDM CAC CAC C C1 0 -8.201 -3.644 -0.596 +HDM CBC CBC C C2 0 -7.586 -3.785 -1.752 +HDM C4C C4C C CR5 0 -8.930 -2.630 1.644 +HDM CHD CHD C C1 0 -10.201 -3.233 1.735 +HDM C1D C1D C CR5 0 -11.211 -3.091 2.688 +HDM ND ND N NRD5 -1 -11.080 -2.308 3.797 +HDM C2D C2D C CR5 0 -12.458 -3.673 2.672 +HDM CMD CMD C CH3 0 -13.020 -4.599 1.622 +HDM C3D C3D C CR5 0 -13.114 -3.253 3.792 +HDM C4D C4D C CR5 0 -12.259 -2.409 4.472 +HDM CHA CHA C C1 0 -12.517 -1.750 5.675 +HDM CAD CAD C CH2 0 -14.521 -3.619 4.199 +HDM CBD CBD C CH2 0 -15.587 -2.637 3.714 +HDM CGD CGD C C 0 -16.915 -3.259 3.343 +HDM O1D O1D O O 0 -17.017 -4.167 2.552 +HDM O2D O2D O O 0 -18.051 -2.722 3.929 +HDM CSD CSD C CH3 0 -18.183 -1.569 4.814 +HDM HP71 HP71 H H 0 -14.061 -0.423 7.689 +HDM HP72 HP72 H H 0 -13.486 0.487 8.828 +HDM HP73 HP73 H H 0 -12.810 -1.371 10.062 +HDM HP74 HP74 H H 0 -13.201 -2.345 8.872 +HDM HSA1 HSA1 H H 0 -16.779 -3.202 10.862 +HDM HSA2 HSA2 H H 0 -17.057 -3.951 9.492 +HDM HSA3 HSA3 H H 0 -17.398 -2.408 9.635 +HDM HM81 HM81 H H 0 -9.873 1.232 9.588 +HDM HM82 HM82 H H 0 -11.366 0.898 9.956 +HDM HM83 HM83 H H 0 -11.040 2.157 9.053 +HDM HDM HDM H H 0 -8.385 1.168 7.844 +HDM HM11 HM11 H H 0 -4.858 1.820 7.366 +HDM HM12 HM12 H H 0 -6.268 1.888 8.061 +HDM HM13 HM13 H H 0 -5.862 2.988 6.999 +HDM HV2A HV2A H H 0 -3.958 1.997 5.202 +HDM HV2C HV2C H H 0 -2.614 1.536 3.644 +HDM HV2T HV2T H H 0 -3.632 0.434 3.006 +HDM HAM HAM H H 0 -5.663 -0.176 2.489 +HDM HM31 HM31 H H 0 -5.417 -2.605 -0.247 +HDM HM32 HM32 H H 0 -4.903 -1.576 0.827 +HDM HM33 HM33 H H 0 -5.735 -1.063 -0.419 +HDM HV4A HV4A H H 0 -8.926 -4.245 -0.543 +HDM HV4C HV4C H H 0 -7.892 -4.430 -2.368 +HDM HV4T HV4T H H 0 -6.859 -3.231 -1.979 +HDM HBM HBM H H 0 -10.398 -3.836 1.035 +HDM HM51 HM51 H H 0 -13.557 -5.291 2.039 +HDM HM52 HM52 H H 0 -12.302 -5.026 1.130 +HDM HM53 HM53 H H 0 -13.573 -4.092 1.005 +HDM HGM HGM H H 0 -13.385 -1.880 6.026 +HDM HP61 HP61 H H 0 -14.571 -3.674 5.179 +HDM HP62 HP62 H H 0 -14.739 -4.518 3.872 +HDM HP63 HP63 H H 0 -15.237 -2.164 2.923 +HDM HP64 HP64 H H 0 -15.712 -1.962 4.416 +HDM HSD1 HSD1 H H 0 -17.720 -1.743 5.650 +HDM HSD2 HSD2 H H 0 -19.124 -1.418 5.003 +HDM HSD3 HSD3 H H 0 -17.820 -0.779 4.382 loop_ _chem_comp_tree.comp_id @@ -107,193 +108,279 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HDM O1D n/a CGD START -HDM CGD O1D CBD . -HDM O2D CGD CSD . -HDM CSD O2D HSD1 . -HDM HSD3 CSD . . -HDM HSD2 CSD . . -HDM HSD1 CSD . . -HDM CBD CGD CAD . -HDM HP63 CBD . . -HDM HP64 CBD . . -HDM CAD CBD C3D . -HDM HP61 CAD . . -HDM HP62 CAD . . -HDM C3D CAD C2D . -HDM C4D C3D ND . -HDM CHA C4D C1A . -HDM HGM CHA . . -HDM C1A CHA . . -HDM ND C4D FE . -HDM FE ND . . -HDM C2D C3D C1D . -HDM CMD C2D HM51 . -HDM HM53 CMD . . -HDM HM52 CMD . . -HDM HM51 CMD . . -HDM C1D C2D CHD . -HDM CHD C1D C4C . -HDM HBM CHD . . -HDM C4C CHD C3C . -HDM NC C4C . . -HDM C3C C4C C2C . -HDM CAC C3C CBC . -HDM HV4A CAC . . -HDM CBC CAC HV4C . -HDM HV4T CBC . . -HDM HV4C CBC . . -HDM C2C C3C C1C . -HDM CMC C2C HM31 . -HDM HM33 CMC . . -HDM HM32 CMC . . -HDM HM31 CMC . . -HDM C1C C2C CHC . -HDM CHC C1C C4B . -HDM HAM CHC . . -HDM C4B CHC C3B . -HDM NB C4B . . -HDM C3B C4B C2B . -HDM CAB C3B CBB . -HDM HV2A CAB . . -HDM CBB CAB HV2C . -HDM HV2T CBB . . -HDM HV2C CBB . . -HDM C2B C3B C1B . -HDM CMB C2B HM11 . -HDM HM13 CMB . . -HDM HM12 CMB . . -HDM HM11 CMB . . -HDM C1B C2B CHB . -HDM CHB C1B C4A . -HDM HDM CHB . . -HDM C4A CHB C3A . -HDM NA C4A . . -HDM C3A C4A C2A . -HDM CMA C3A HM81 . -HDM HM83 CMA . . -HDM HM82 CMA . . -HDM HM81 CMA . . -HDM C2A C3A CAA . -HDM CAA C2A CBA . -HDM HP71 CAA . . -HDM HP72 CAA . . -HDM CBA CAA CGA . -HDM HP73 CBA . . -HDM HP74 CBA . . -HDM CGA CBA O2A . -HDM O1A CGA . . -HDM O2A CGA CSA . -HDM CSA O2A HSA1 . -HDM HSA3 CSA . . -HDM HSA2 CSA . . -HDM HSA1 CSA . END -HDM FE NA . ADD -HDM FE NB . ADD -HDM FE NC . ADD -HDM NA C1A . ADD -HDM C1A C2A . ADD -HDM C1B NB . ADD -HDM C1C NC . ADD -HDM C1D ND . ADD +HDM O1D n/a CGD START +HDM CGD O1D CBD . +HDM O2D CGD CSD . +HDM CSD O2D HSD1 . +HDM HSD3 CSD . . +HDM HSD2 CSD . . +HDM HSD1 CSD . . +HDM CBD CGD CAD . +HDM HP63 CBD . . +HDM HP64 CBD . . +HDM CAD CBD C3D . +HDM HP61 CAD . . +HDM HP62 CAD . . +HDM C3D CAD C2D . +HDM C4D C3D ND . +HDM CHA C4D C1A . +HDM HGM CHA . . +HDM C1A CHA . . +HDM ND C4D FE . +HDM FE ND . . +HDM C2D C3D C1D . +HDM CMD C2D HM51 . +HDM HM53 CMD . . +HDM HM52 CMD . . +HDM HM51 CMD . . +HDM C1D C2D CHD . +HDM CHD C1D C4C . +HDM HBM CHD . . +HDM C4C CHD C3C . +HDM NC C4C . . +HDM C3C C4C C2C . +HDM CAC C3C CBC . +HDM HV4A CAC . . +HDM CBC CAC HV4C . +HDM HV4T CBC . . +HDM HV4C CBC . . +HDM C2C C3C C1C . +HDM CMC C2C HM31 . +HDM HM33 CMC . . +HDM HM32 CMC . . +HDM HM31 CMC . . +HDM C1C C2C CHC . +HDM CHC C1C C4B . +HDM HAM CHC . . +HDM C4B CHC C3B . +HDM NB C4B . . +HDM C3B C4B C2B . +HDM CAB C3B CBB . +HDM HV2A CAB . . +HDM CBB CAB HV2C . +HDM HV2T CBB . . +HDM HV2C CBB . . +HDM C2B C3B C1B . +HDM CMB C2B HM11 . +HDM HM13 CMB . . +HDM HM12 CMB . . +HDM HM11 CMB . . +HDM C1B C2B CHB . +HDM CHB C1B C4A . +HDM HDM CHB . . +HDM C4A CHB C3A . +HDM NA C4A . . +HDM C3A C4A C2A . +HDM CMA C3A HM81 . +HDM HM83 CMA . . +HDM HM82 CMA . . +HDM HM81 CMA . . +HDM C2A C3A CAA . +HDM CAA C2A CBA . +HDM HP71 CAA . . +HDM HP72 CAA . . +HDM CBA CAA CGA . +HDM HP73 CBA . . +HDM HP74 CBA . . +HDM CGA CBA O2A . +HDM O1A CGA . . +HDM O2A CGA CSA . +HDM CSA O2A HSA1 . +HDM HSA3 CSA . . +HDM HSA2 CSA . . +HDM HSA1 CSA . END +HDM FE NA . ADD +HDM FE NB . ADD +HDM FE NC . ADD +HDM NA C1A . ADD +HDM C1A C2A . ADD +HDM C1B NB . ADD +HDM C1C NC . ADD +HDM C1D ND . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HDM NA N[5a](C[5a]C[5a]C)2{2|C<4>} +HDM C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HDM C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HDM CAA C(C[5a]C[5a]2)(CCHH)(H)2 +HDM CBA C(CC[5a]HH)(COO)(H)2 +HDM CGA C(CCHH)(OC)(O) +HDM O1A O(CCO) +HDM O2A O(CH3)(CCO) +HDM CSA C(OC)(H)3 +HDM C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HDM CMA C(C[5a]C[5a]2)(H)3 +HDM C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HDM CHB C(C[5a]C[5a]N[5a])2(H) +HDM C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HDM NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HDM C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HDM CMB C(C[5a]C[5a]2)(H)3 +HDM C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HDM CAB C(C[5a]C[5a]2)(CHH)(H) +HDM CBB C(CC[5a]H)(H)2 +HDM C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HDM CHC C(C[5a]C[5a]N[5a])2(H) +HDM C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HDM NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HDM C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HDM CMC C(C[5a]C[5a]2)(H)3 +HDM C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HDM CAC C(C[5a]C[5a]2)(CHH)(H) +HDM CBC C(CC[5a]H)(H)2 +HDM C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HDM CHD C(C[5a]C[5a]N[5a])2(H) +HDM C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HDM ND N[5a](C[5a]C[5a]C)2{2|C<4>} +HDM C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HDM CMD C(C[5a]C[5a]2)(H)3 +HDM C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HDM C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HDM CHA C(C[5a]C[5a]N[5a])2(H) +HDM CAD C(C[5a]C[5a]2)(CCHH)(H)2 +HDM CBD C(CC[5a]HH)(COO)(H)2 +HDM CGD C(CCHH)(OC)(O) +HDM O1D O(CCO) +HDM O2D O(CH3)(CCO) +HDM CSD C(OC)(H)3 +HDM HP71 H(CC[5a]CH) +HDM HP72 H(CC[5a]CH) +HDM HP73 H(CCCH) +HDM HP74 H(CCCH) +HDM HSA1 H(CHHO) +HDM HSA2 H(CHHO) +HDM HSA3 H(CHHO) +HDM HM81 H(CC[5a]HH) +HDM HM82 H(CC[5a]HH) +HDM HM83 H(CC[5a]HH) +HDM HDM H(CC[5a]2) +HDM HM11 H(CC[5a]HH) +HDM HM12 H(CC[5a]HH) +HDM HM13 H(CC[5a]HH) +HDM HV2A H(CC[5a]C) +HDM HV2C H(CCH) +HDM HV2T H(CCH) +HDM HAM H(CC[5a]2) +HDM HM31 H(CC[5a]HH) +HDM HM32 H(CC[5a]HH) +HDM HM33 H(CC[5a]HH) +HDM HV4A H(CC[5a]C) +HDM HV4C H(CCH) +HDM HV4T H(CCH) +HDM HBM H(CC[5a]2) +HDM HM51 H(CC[5a]HH) +HDM HM52 H(CC[5a]HH) +HDM HM53 H(CC[5a]HH) +HDM HGM H(CC[5a]2) +HDM HP61 H(CC[5a]CH) +HDM HP62 H(CC[5a]CH) +HDM HP63 H(CCCH) +HDM HP64 H(CCCH) +HDM HSD1 H(CHHO) +HDM HSD2 H(CHHO) +HDM HSD3 H(CHHO) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HDM FE NA single 2.090 0.020 2.090 0.020 -HDM FE NB single 2.090 0.020 2.090 0.020 -HDM FE NC single 2.090 0.020 2.090 0.020 -HDM FE ND single 2.090 0.020 2.090 0.020 -HDM NA C1A single 1.337 0.020 1.337 0.020 -HDM NA C4A single 1.337 0.020 1.337 0.020 -HDM C1A C2A double 1.490 0.020 1.490 0.020 -HDM C1A CHA single 1.483 0.020 1.483 0.020 -HDM CAA C2A single 1.510 0.020 1.510 0.020 -HDM C2A C3A single 1.490 0.020 1.490 0.020 -HDM CBA CAA single 1.524 0.020 1.524 0.020 -HDM HP71 CAA single 1.089 0.010 0.989 0.005 -HDM HP72 CAA single 1.089 0.010 0.989 0.005 -HDM CGA CBA single 1.510 0.020 1.510 0.020 -HDM HP73 CBA single 1.089 0.010 0.989 0.005 -HDM HP74 CBA single 1.089 0.010 0.989 0.005 -HDM O1A CGA deloc 1.220 0.020 1.220 0.020 -HDM O2A CGA deloc 1.454 0.020 1.454 0.020 -HDM CSA O2A single 1.426 0.020 1.426 0.020 -HDM HSA1 CSA single 1.089 0.010 0.989 0.005 -HDM HSA2 CSA single 1.089 0.010 0.989 0.005 -HDM HSA3 CSA single 1.089 0.010 0.989 0.005 -HDM CMA C3A single 1.506 0.020 1.506 0.020 -HDM C3A C4A double 1.490 0.020 1.490 0.020 -HDM HM81 CMA single 1.089 0.010 0.989 0.005 -HDM HM82 CMA single 1.089 0.010 0.989 0.005 -HDM HM83 CMA single 1.089 0.010 0.989 0.005 -HDM C4A CHB single 1.483 0.020 1.483 0.020 -HDM CHB C1B double 1.483 0.020 1.483 0.020 -HDM HDM CHB single 1.082 0.013 0.975 0.010 -HDM C1B NB single 1.337 0.020 1.337 0.020 -HDM C1B C2B single 1.490 0.020 1.490 0.020 -HDM NB C4B single 1.337 0.020 1.337 0.020 -HDM CMB C2B single 1.506 0.020 1.506 0.020 -HDM C2B C3B double 1.490 0.020 1.490 0.020 -HDM HM11 CMB single 1.089 0.010 0.989 0.005 -HDM HM12 CMB single 1.089 0.010 0.989 0.005 -HDM HM13 CMB single 1.089 0.010 0.989 0.005 -HDM CAB C3B single 1.483 0.020 1.483 0.020 -HDM C3B C4B single 1.490 0.020 1.490 0.020 -HDM CBB CAB double 1.320 0.020 1.320 0.020 -HDM HV2A CAB single 1.082 0.013 0.975 0.010 -HDM HV2C CBB single 1.082 0.013 0.975 0.010 -HDM HV2T CBB single 1.082 0.013 0.975 0.010 -HDM C4B CHC double 1.483 0.020 1.483 0.020 -HDM CHC C1C single 1.483 0.020 1.483 0.020 -HDM HAM CHC single 1.082 0.013 0.975 0.010 -HDM C1C NC single 1.337 0.020 1.337 0.020 -HDM C1C C2C double 1.490 0.020 1.490 0.020 -HDM NC C4C single 1.337 0.020 1.337 0.020 -HDM CMC C2C single 1.506 0.020 1.506 0.020 -HDM C2C C3C single 1.490 0.020 1.490 0.020 -HDM HM31 CMC single 1.089 0.010 0.989 0.005 -HDM HM32 CMC single 1.089 0.010 0.989 0.005 -HDM HM33 CMC single 1.089 0.010 0.989 0.005 -HDM CAC C3C single 1.483 0.020 1.483 0.020 -HDM C3C C4C double 1.490 0.020 1.490 0.020 -HDM CBC CAC double 1.320 0.020 1.320 0.020 -HDM HV4A CAC single 1.082 0.013 0.975 0.010 -HDM HV4C CBC single 1.082 0.013 0.975 0.010 -HDM HV4T CBC single 1.082 0.013 0.975 0.010 -HDM C4C CHD single 1.483 0.020 1.483 0.020 -HDM CHD C1D double 1.483 0.020 1.483 0.020 -HDM HBM CHD single 1.082 0.013 0.975 0.010 -HDM C1D ND single 1.337 0.020 1.337 0.020 -HDM C1D C2D single 1.490 0.020 1.490 0.020 -HDM ND C4D single 1.337 0.020 1.337 0.020 -HDM CMD C2D single 1.506 0.020 1.506 0.020 -HDM C2D C3D double 1.490 0.020 1.490 0.020 -HDM HM51 CMD single 1.089 0.010 0.989 0.005 -HDM HM52 CMD single 1.089 0.010 0.989 0.005 -HDM HM53 CMD single 1.089 0.010 0.989 0.005 -HDM C4D C3D single 1.490 0.020 1.490 0.020 -HDM C3D CAD single 1.510 0.020 1.510 0.020 -HDM CHA C4D double 1.483 0.020 1.483 0.020 -HDM HGM CHA single 1.082 0.013 0.975 0.010 -HDM CAD CBD single 1.524 0.020 1.524 0.020 -HDM HP61 CAD single 1.089 0.010 0.989 0.005 -HDM HP62 CAD single 1.089 0.010 0.989 0.005 -HDM CBD CGD single 1.510 0.020 1.510 0.020 -HDM HP63 CBD single 1.089 0.010 0.989 0.005 -HDM HP64 CBD single 1.089 0.010 0.989 0.005 -HDM CGD O1D deloc 1.220 0.020 1.220 0.020 -HDM O2D CGD deloc 1.454 0.020 1.454 0.020 -HDM CSD O2D single 1.426 0.020 1.426 0.020 -HDM HSD1 CSD single 1.089 0.010 0.989 0.005 -HDM HSD2 CSD single 1.089 0.010 0.989 0.005 -HDM HSD3 CSD single 1.089 0.010 0.989 0.005 +HDM FE NA SINGLE n 1.97 0.04 1.97 0.04 +HDM FE NB SINGLE n 1.97 0.04 1.97 0.04 +HDM FE NC SINGLE n 1.97 0.04 1.97 0.04 +HDM FE ND SINGLE n 1.97 0.04 1.97 0.04 +HDM NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +HDM NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +HDM C1A C2A DOUBLE y 1.374 0.0147 1.374 0.0147 +HDM C1A CHA SINGLE n 1.393 0.0200 1.393 0.0200 +HDM C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +HDM C2A C3A SINGLE y 1.361 0.0149 1.361 0.0149 +HDM CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +HDM CBA CGA SINGLE n 1.502 0.0100 1.502 0.0100 +HDM CGA O1A DOUBLE n 1.205 0.0181 1.205 0.0181 +HDM CGA O2A SINGLE n 1.333 0.0200 1.333 0.0200 +HDM O2A CSA SINGLE n 1.447 0.0133 1.447 0.0133 +HDM C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +HDM C3A C4A DOUBLE y 1.361 0.0165 1.361 0.0165 +HDM C4A CHB SINGLE n 1.393 0.0200 1.393 0.0200 +HDM CHB C1B DOUBLE n 1.393 0.0200 1.393 0.0200 +HDM C1B NB SINGLE y 1.350 0.0200 1.350 0.0200 +HDM C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +HDM NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +HDM C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +HDM C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 +HDM C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +HDM C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +HDM CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +HDM C4B CHC DOUBLE n 1.407 0.0200 1.407 0.0200 +HDM CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +HDM C1C NC SINGLE y 1.350 0.0200 1.350 0.0200 +HDM C1C C2C DOUBLE y 1.379 0.0175 1.379 0.0175 +HDM NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +HDM C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +HDM C2C C3C SINGLE y 1.401 0.0200 1.401 0.0200 +HDM C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +HDM C3C C4C DOUBLE y 1.388 0.0111 1.388 0.0111 +HDM CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +HDM C4C CHD SINGLE n 1.407 0.0200 1.407 0.0200 +HDM CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +HDM C1D ND SINGLE y 1.350 0.0200 1.350 0.0200 +HDM C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +HDM ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +HDM C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +HDM C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +HDM C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +HDM C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +HDM C4D CHA DOUBLE n 1.393 0.0200 1.393 0.0200 +HDM CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +HDM CBD CGD SINGLE n 1.502 0.0100 1.502 0.0100 +HDM CGD O1D DOUBLE n 1.205 0.0181 1.205 0.0181 +HDM CGD O2D SINGLE n 1.333 0.0200 1.333 0.0200 +HDM O2D CSD SINGLE n 1.447 0.0133 1.447 0.0133 +HDM CAA HP71 SINGLE n 1.092 0.0100 0.983 0.0149 +HDM CAA HP72 SINGLE n 1.092 0.0100 0.983 0.0149 +HDM CBA HP73 SINGLE n 1.092 0.0100 0.985 0.0125 +HDM CBA HP74 SINGLE n 1.092 0.0100 0.985 0.0125 +HDM CSA HSA1 SINGLE n 1.092 0.0100 0.971 0.0163 +HDM CSA HSA2 SINGLE n 1.092 0.0100 0.971 0.0163 +HDM CSA HSA3 SINGLE n 1.092 0.0100 0.971 0.0163 +HDM CMA HM81 SINGLE n 1.092 0.0100 0.971 0.0135 +HDM CMA HM82 SINGLE n 1.092 0.0100 0.971 0.0135 +HDM CMA HM83 SINGLE n 1.092 0.0100 0.971 0.0135 +HDM CHB HDM SINGLE n 1.085 0.0150 0.948 0.0107 +HDM CMB HM11 SINGLE n 1.092 0.0100 0.971 0.0135 +HDM CMB HM12 SINGLE n 1.092 0.0100 0.971 0.0135 +HDM CMB HM13 SINGLE n 1.092 0.0100 0.971 0.0135 +HDM CAB HV2A SINGLE n 1.085 0.0150 0.945 0.0100 +HDM CBB HV2C SINGLE n 1.085 0.0150 0.943 0.0100 +HDM CBB HV2T SINGLE n 1.085 0.0150 0.943 0.0100 +HDM CHC HAM SINGLE n 1.085 0.0150 0.948 0.0107 +HDM CMC HM31 SINGLE n 1.092 0.0100 0.971 0.0135 +HDM CMC HM32 SINGLE n 1.092 0.0100 0.971 0.0135 +HDM CMC HM33 SINGLE n 1.092 0.0100 0.971 0.0135 +HDM CAC HV4A SINGLE n 1.085 0.0150 0.945 0.0100 +HDM CBC HV4C SINGLE n 1.085 0.0150 0.943 0.0100 +HDM CBC HV4T SINGLE n 1.085 0.0150 0.943 0.0100 +HDM CHD HBM SINGLE n 1.085 0.0150 0.948 0.0107 +HDM CMD HM51 SINGLE n 1.092 0.0100 0.971 0.0135 +HDM CMD HM52 SINGLE n 1.092 0.0100 0.971 0.0135 +HDM CMD HM53 SINGLE n 1.092 0.0100 0.971 0.0135 +HDM CHA HGM SINGLE n 1.085 0.0150 0.948 0.0107 +HDM CAD HP61 SINGLE n 1.092 0.0100 0.983 0.0149 +HDM CAD HP62 SINGLE n 1.092 0.0100 0.983 0.0149 +HDM CBD HP63 SINGLE n 1.092 0.0100 0.985 0.0125 +HDM CBD HP64 SINGLE n 1.092 0.0100 0.985 0.0125 +HDM CSD HSD1 SINGLE n 1.092 0.0100 0.971 0.0163 +HDM CSD HSD2 SINGLE n 1.092 0.0100 0.971 0.0163 +HDM CSD HSD3 SINGLE n 1.092 0.0100 0.971 0.0163 loop_ _chem_comp_angle.comp_id @@ -302,164 +389,164 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HDM O1D CGD O2D 119.000 3.000 -HDM O1D CGD CBD 120.500 3.000 -HDM O2D CGD CBD 120.000 3.000 -HDM CGD O2D CSD 120.000 3.000 -HDM O2D CSD HSD3 109.470 3.000 -HDM O2D CSD HSD2 109.470 3.000 -HDM O2D CSD HSD1 109.470 3.000 -HDM HSD3 CSD HSD2 109.470 3.000 -HDM HSD3 CSD HSD1 109.470 3.000 -HDM HSD2 CSD HSD1 109.470 3.000 -HDM CGD CBD HP63 109.470 3.000 -HDM CGD CBD HP64 109.470 3.000 -HDM CGD CBD CAD 109.470 3.000 -HDM HP63 CBD HP64 107.900 3.000 -HDM HP63 CBD CAD 109.470 3.000 -HDM HP64 CBD CAD 109.470 3.000 -HDM CBD CAD HP61 109.470 3.000 -HDM CBD CAD HP62 109.470 3.000 -HDM CBD CAD C3D 109.470 3.000 -HDM HP61 CAD HP62 107.900 3.000 -HDM HP61 CAD C3D 109.470 3.000 -HDM HP62 CAD C3D 109.470 3.000 -HDM CAD C3D C4D 126.000 3.000 -HDM CAD C3D C2D 126.000 3.000 -HDM C4D C3D C2D 108.000 3.000 -HDM C3D C4D CHA 117.000 3.000 -HDM C3D C4D ND 108.000 3.000 -HDM CHA C4D ND 108.000 3.000 -HDM C4D CHA HGM 120.000 3.000 -HDM C4D CHA C1A 120.000 3.000 -HDM HGM CHA C1A 120.000 3.000 -HDM CHA C1A NA 108.000 3.000 -HDM CHA C1A C2A 117.000 3.000 -HDM NA C1A C2A 108.000 3.000 -HDM C4D ND FE 126.000 3.000 -HDM C4D ND C1D 108.000 3.000 -HDM FE ND C1D 126.000 3.000 -HDM ND FE NA 90.000 3.000 -HDM ND FE NB 180.000 3.000 -HDM ND FE NC 90.000 3.000 -HDM NA FE NB 90.000 3.000 -HDM NA FE NC 144.000 3.000 -HDM NB FE NC 90.000 3.000 -HDM C3D C2D CMD 126.000 3.000 -HDM C3D C2D C1D 108.000 3.000 -HDM CMD C2D C1D 126.000 3.000 -HDM C2D CMD HM53 109.470 3.000 -HDM C2D CMD HM52 109.470 3.000 -HDM C2D CMD HM51 109.470 3.000 -HDM HM53 CMD HM52 109.470 3.000 -HDM HM53 CMD HM51 109.470 3.000 -HDM HM52 CMD HM51 109.470 3.000 -HDM C2D C1D CHD 117.000 3.000 -HDM C2D C1D ND 108.000 3.000 -HDM CHD C1D ND 108.000 3.000 -HDM C1D CHD HBM 120.000 3.000 -HDM C1D CHD C4C 120.000 3.000 -HDM HBM CHD C4C 120.000 3.000 -HDM CHD C4C NC 108.000 3.000 -HDM CHD C4C C3C 117.000 3.000 -HDM NC C4C C3C 108.000 3.000 -HDM C4C NC FE 126.000 3.000 -HDM C4C NC C1C 108.000 3.000 -HDM FE NC C1C 126.000 3.000 -HDM C4C C3C CAC 117.000 3.000 -HDM C4C C3C C2C 108.000 3.000 -HDM CAC C3C C2C 117.000 3.000 -HDM C3C CAC HV4A 120.000 3.000 -HDM C3C CAC CBC 120.000 3.000 -HDM HV4A CAC CBC 120.000 3.000 -HDM CAC CBC HV4T 120.000 3.000 -HDM CAC CBC HV4C 120.000 3.000 -HDM HV4T CBC HV4C 120.000 3.000 -HDM C3C C2C CMC 126.000 3.000 -HDM C3C C2C C1C 108.000 3.000 -HDM CMC C2C C1C 126.000 3.000 -HDM C2C CMC HM33 109.470 3.000 -HDM C2C CMC HM32 109.470 3.000 -HDM C2C CMC HM31 109.470 3.000 -HDM HM33 CMC HM32 109.470 3.000 -HDM HM33 CMC HM31 109.470 3.000 -HDM HM32 CMC HM31 109.470 3.000 -HDM C2C C1C CHC 117.000 3.000 -HDM C2C C1C NC 108.000 3.000 -HDM CHC C1C NC 108.000 3.000 -HDM C1C CHC HAM 120.000 3.000 -HDM C1C CHC C4B 120.000 3.000 -HDM HAM CHC C4B 120.000 3.000 -HDM CHC C4B NB 108.000 3.000 -HDM CHC C4B C3B 117.000 3.000 -HDM NB C4B C3B 108.000 3.000 -HDM C4B NB FE 126.000 3.000 -HDM C4B NB C1B 108.000 3.000 -HDM FE NB C1B 126.000 3.000 -HDM C4B C3B CAB 117.000 3.000 -HDM C4B C3B C2B 108.000 3.000 -HDM CAB C3B C2B 117.000 3.000 -HDM C3B CAB HV2A 120.000 3.000 -HDM C3B CAB CBB 120.000 3.000 -HDM HV2A CAB CBB 120.000 3.000 -HDM CAB CBB HV2T 120.000 3.000 -HDM CAB CBB HV2C 120.000 3.000 -HDM HV2T CBB HV2C 120.000 3.000 -HDM C3B C2B CMB 126.000 3.000 -HDM C3B C2B C1B 108.000 3.000 -HDM CMB C2B C1B 126.000 3.000 -HDM C2B CMB HM13 109.470 3.000 -HDM C2B CMB HM12 109.470 3.000 -HDM C2B CMB HM11 109.470 3.000 -HDM HM13 CMB HM12 109.470 3.000 -HDM HM13 CMB HM11 109.470 3.000 -HDM HM12 CMB HM11 109.470 3.000 -HDM C2B C1B CHB 117.000 3.000 -HDM C2B C1B NB 108.000 3.000 -HDM CHB C1B NB 108.000 3.000 -HDM C1B CHB HDM 120.000 3.000 -HDM C1B CHB C4A 120.000 3.000 -HDM HDM CHB C4A 120.000 3.000 -HDM CHB C4A NA 108.000 3.000 -HDM CHB C4A C3A 117.000 3.000 -HDM NA C4A C3A 108.000 3.000 -HDM C4A NA FE 126.000 3.000 -HDM C4A NA C1A 108.000 3.000 -HDM FE NA C1A 126.000 3.000 -HDM C4A C3A CMA 126.000 3.000 -HDM C4A C3A C2A 108.000 3.000 -HDM CMA C3A C2A 126.000 3.000 -HDM C3A CMA HM83 109.470 3.000 -HDM C3A CMA HM82 109.470 3.000 -HDM C3A CMA HM81 109.470 3.000 -HDM HM83 CMA HM82 109.470 3.000 -HDM HM83 CMA HM81 109.470 3.000 -HDM HM82 CMA HM81 109.470 3.000 -HDM C3A C2A CAA 126.000 3.000 -HDM C3A C2A C1A 108.000 3.000 -HDM CAA C2A C1A 126.000 3.000 -HDM C2A CAA HP71 109.470 3.000 -HDM C2A CAA HP72 109.470 3.000 -HDM C2A CAA CBA 109.470 3.000 -HDM HP71 CAA HP72 107.900 3.000 -HDM HP71 CAA CBA 109.470 3.000 -HDM HP72 CAA CBA 109.470 3.000 -HDM CAA CBA HP73 109.470 3.000 -HDM CAA CBA HP74 109.470 3.000 -HDM CAA CBA CGA 109.470 3.000 -HDM HP73 CBA HP74 107.900 3.000 -HDM HP73 CBA CGA 109.470 3.000 -HDM HP74 CBA CGA 109.470 3.000 -HDM CBA CGA O1A 120.500 3.000 -HDM CBA CGA O2A 120.000 3.000 -HDM O1A CGA O2A 119.000 3.000 -HDM CGA O2A CSA 120.000 3.000 -HDM O2A CSA HSA3 109.470 3.000 -HDM O2A CSA HSA2 109.470 3.000 -HDM O2A CSA HSA1 109.470 3.000 -HDM HSA3 CSA HSA2 109.470 3.000 -HDM HSA3 CSA HSA1 109.470 3.000 -HDM HSA2 CSA HSA1 109.470 3.000 +HDM FE NA C1A 127.3755 5.0 +HDM FE NA C4A 127.3755 5.0 +HDM FE NB C1B 127.1020 5.0 +HDM FE NB C4B 127.1020 5.0 +HDM FE NC C1C 127.1020 5.0 +HDM FE NC C4C 127.1020 5.0 +HDM FE ND C1D 127.3755 5.0 +HDM FE ND C4D 127.3755 5.0 +HDM C1A NA C4A 105.249 3.00 +HDM NA C1A C2A 108.743 1.50 +HDM NA C1A CHA 122.751 3.00 +HDM C2A C1A CHA 128.506 3.00 +HDM C1A C2A CAA 125.377 3.00 +HDM C1A C2A C3A 108.632 3.00 +HDM CAA C2A C3A 125.990 1.50 +HDM C2A CAA CBA 113.932 3.00 +HDM C2A CAA HP71 109.001 1.50 +HDM C2A CAA HP72 109.001 1.50 +HDM CBA CAA HP71 108.631 1.50 +HDM CBA CAA HP72 108.631 1.50 +HDM HP71 CAA HP72 107.419 2.31 +HDM CAA CBA CGA 113.785 2.65 +HDM CAA CBA HP73 108.790 1.50 +HDM CAA CBA HP74 108.790 1.50 +HDM CGA CBA HP73 109.053 1.50 +HDM CGA CBA HP74 109.053 1.50 +HDM HP73 CBA HP74 107.505 1.50 +HDM CBA CGA O1A 125.419 1.50 +HDM CBA CGA O2A 111.475 1.50 +HDM O1A CGA O2A 123.102 1.50 +HDM CGA O2A CSA 115.992 2.02 +HDM O2A CSA HSA1 109.391 1.50 +HDM O2A CSA HSA2 109.391 1.50 +HDM O2A CSA HSA3 109.391 1.50 +HDM HSA1 CSA HSA2 109.526 2.98 +HDM HSA1 CSA HSA3 109.526 2.98 +HDM HSA2 CSA HSA3 109.526 2.98 +HDM C2A C3A CMA 124.744 3.00 +HDM C2A C3A C4A 108.632 3.00 +HDM CMA C3A C4A 126.624 1.50 +HDM C3A CMA HM81 109.572 1.50 +HDM C3A CMA HM82 109.572 1.50 +HDM C3A CMA HM83 109.572 1.50 +HDM HM81 CMA HM82 109.322 1.87 +HDM HM81 CMA HM83 109.322 1.87 +HDM HM82 CMA HM83 109.322 1.87 +HDM NA C4A C3A 108.743 1.50 +HDM NA C4A CHB 122.751 3.00 +HDM C3A C4A CHB 128.506 3.00 +HDM C4A CHB C1B 124.237 3.00 +HDM C4A CHB HDM 117.882 3.00 +HDM C1B CHB HDM 117.882 3.00 +HDM CHB C1B NB 122.477 3.00 +HDM CHB C1B C2B 128.232 3.00 +HDM NB C1B C2B 109.291 1.50 +HDM C1B NB C4B 105.796 3.00 +HDM C1B C2B CMB 126.778 1.50 +HDM C1B C2B C3B 108.186 3.00 +HDM CMB C2B C3B 125.036 3.00 +HDM C2B CMB HM11 109.572 1.50 +HDM C2B CMB HM12 109.572 1.50 +HDM C2B CMB HM13 109.572 1.50 +HDM HM11 CMB HM12 109.322 1.87 +HDM HM11 CMB HM13 109.322 1.87 +HDM HM12 CMB HM13 109.322 1.87 +HDM C2B C3B CAB 125.770 3.00 +HDM C2B C3B C4B 107.432 3.00 +HDM CAB C3B C4B 126.798 3.00 +HDM C3B CAB CBB 127.109 3.00 +HDM C3B CAB HV2A 116.019 1.61 +HDM CBB CAB HV2A 116.872 2.59 +HDM CAB CBB HV2C 119.970 1.50 +HDM CAB CBB HV2T 119.970 1.50 +HDM HV2C CBB HV2T 120.061 1.50 +HDM NB C4B C3B 109.294 2.29 +HDM NB C4B CHC 121.757 3.00 +HDM C3B C4B CHC 128.949 3.00 +HDM C4B CHC C1C 124.237 3.00 +HDM C4B CHC HAM 117.882 3.00 +HDM C1C CHC HAM 117.882 3.00 +HDM CHC C1C NC 122.477 3.00 +HDM CHC C1C C2C 128.232 3.00 +HDM NC C1C C2C 109.291 1.50 +HDM C1C NC C4C 105.796 3.00 +HDM C1C C2C CMC 126.778 1.50 +HDM C1C C2C C3C 108.186 3.00 +HDM CMC C2C C3C 125.036 3.00 +HDM C2C CMC HM31 109.572 1.50 +HDM C2C CMC HM32 109.572 1.50 +HDM C2C CMC HM33 109.572 1.50 +HDM HM31 CMC HM32 109.322 1.87 +HDM HM31 CMC HM33 109.322 1.87 +HDM HM32 CMC HM33 109.322 1.87 +HDM C2C C3C CAC 125.770 3.00 +HDM C2C C3C C4C 107.432 3.00 +HDM CAC C3C C4C 126.798 3.00 +HDM C3C CAC CBC 127.109 3.00 +HDM C3C CAC HV4A 116.019 1.61 +HDM CBC CAC HV4A 116.872 2.59 +HDM CAC CBC HV4C 119.970 1.50 +HDM CAC CBC HV4T 119.970 1.50 +HDM HV4C CBC HV4T 120.061 1.50 +HDM NC C4C C3C 109.294 2.29 +HDM NC C4C CHD 121.757 3.00 +HDM C3C C4C CHD 128.949 3.00 +HDM C4C CHD C1D 124.237 3.00 +HDM C4C CHD HBM 117.882 3.00 +HDM C1D CHD HBM 117.882 3.00 +HDM CHD C1D ND 122.751 3.00 +HDM CHD C1D C2D 128.506 3.00 +HDM ND C1D C2D 108.743 1.50 +HDM C1D ND C4D 105.249 3.00 +HDM C1D C2D CMD 126.624 1.50 +HDM C1D C2D C3D 108.632 3.00 +HDM CMD C2D C3D 124.744 3.00 +HDM C2D CMD HM51 109.572 1.50 +HDM C2D CMD HM52 109.572 1.50 +HDM C2D CMD HM53 109.572 1.50 +HDM HM51 CMD HM52 109.322 1.87 +HDM HM51 CMD HM53 109.322 1.87 +HDM HM52 CMD HM53 109.322 1.87 +HDM C2D C3D C4D 108.632 3.00 +HDM C2D C3D CAD 125.990 1.50 +HDM C4D C3D CAD 125.377 3.00 +HDM ND C4D C3D 108.743 1.50 +HDM ND C4D CHA 122.751 3.00 +HDM C3D C4D CHA 128.506 3.00 +HDM C1A CHA C4D 124.237 3.00 +HDM C1A CHA HGM 117.882 3.00 +HDM C4D CHA HGM 117.882 3.00 +HDM C3D CAD CBD 113.932 3.00 +HDM C3D CAD HP61 109.001 1.50 +HDM C3D CAD HP62 109.001 1.50 +HDM CBD CAD HP61 108.631 1.50 +HDM CBD CAD HP62 108.631 1.50 +HDM HP61 CAD HP62 107.419 2.31 +HDM CAD CBD CGD 113.785 2.65 +HDM CAD CBD HP63 108.790 1.50 +HDM CAD CBD HP64 108.790 1.50 +HDM CGD CBD HP63 109.053 1.50 +HDM CGD CBD HP64 109.053 1.50 +HDM HP63 CBD HP64 107.505 1.50 +HDM CBD CGD O1D 125.419 1.50 +HDM CBD CGD O2D 111.475 1.50 +HDM O1D CGD O2D 123.102 1.50 +HDM CGD O2D CSD 115.992 2.02 +HDM O2D CSD HSD1 109.391 1.50 +HDM O2D CSD HSD2 109.391 1.50 +HDM O2D CSD HSD3 109.391 1.50 +HDM HSD1 CSD HSD2 109.526 2.98 +HDM HSD1 CSD HSD3 109.526 2.98 +HDM HSD2 CSD HSD3 109.526 2.98 +HDM ND FE NC 90.11 6.06 +HDM ND FE NB 180.0 9.34 +HDM ND FE NA 90.11 6.06 +HDM NC FE NB 90.11 6.06 +HDM NC FE NA 180.0 9.34 +HDM NB FE NA 90.11 6.06 loop_ _chem_comp_tor.comp_id @@ -471,160 +558,184 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HDM var_1 O1D CGD O2D CSD -0.026 20.000 1 -HDM var_2 CGD O2D CSD HSD1 179.978 20.000 1 -HDM var_3 O1D CGD CBD CAD -0.030 20.000 3 -HDM var_4 CGD CBD CAD C3D -179.999 20.000 3 -HDM var_5 CBD CAD C3D C2D 90.039 20.000 2 -HDM CONST_1 CAD C3D C4D ND 180.000 0.000 0 -HDM var_6 C3D C4D CHA C1A 180.000 20.000 1 -HDM var_7 C4D CHA C1A NA 0.000 20.000 1 -HDM CONST_2 CHA C1A C2A C3A -150.000 0.000 0 -HDM CONST_3 C3D C4D ND FE 150.000 0.000 0 -HDM var_8 C4D ND FE NA 0.000 20.000 1 -HDM var_9 C1A NA FE ND 0.000 20.000 1 -HDM var_10 C1B NB FE NA 0.000 20.000 1 -HDM var_11 C4C NC FE ND 0.000 20.000 1 -HDM CONST_4 CAD C3D C2D C1D 180.000 0.000 0 -HDM var_12 C3D C2D CMD HM51 -0.042 20.000 1 -HDM CONST_5 C3D C2D C1D CHD 150.000 0.000 0 -HDM CONST_6 C2D C1D ND C4D 30.000 0.000 0 -HDM var_13 C2D C1D CHD C4C 180.000 20.000 1 -HDM var_14 C1D CHD C4C C3C 180.000 20.000 1 -HDM CONST_7 CHD C4C NC FE 30.000 0.000 0 -HDM CONST_8 CHD C4C C3C C2C 180.000 0.000 0 -HDM var_15 C4C C3C CAC CBC 120.041 20.000 1 -HDM CONST_9 C3C CAC CBC HV4C -179.973 0.000 0 -HDM CONST_10 C4C C3C C2C C1C 0.000 0.000 0 -HDM var_16 C3C C2C CMC HM31 89.966 20.000 1 -HDM CONST_11 C3C C2C C1C CHC 180.000 0.000 0 -HDM CONST_12 C2C C1C NC C4C -30.000 0.000 0 -HDM var_17 C2C C1C CHC C4B 180.000 20.000 1 -HDM var_18 C1C CHC C4B C3B -150.000 20.000 1 -HDM CONST_13 CHC C4B NB FE -30.000 0.000 0 -HDM CONST_14 CHC C4B C3B C2B 180.000 0.000 0 -HDM var_19 C4B C3B CAB CBB 6.067 20.000 1 -HDM CONST_15 C3B CAB CBB HV2C -173.604 0.000 0 -HDM CONST_16 C4B C3B C2B C1B 0.000 0.000 0 -HDM var_20 C3B C2B CMB HM11 0.056 20.000 1 -HDM CONST_17 C3B C2B C1B CHB 150.000 0.000 0 -HDM CONST_18 C2B C1B NB C4B 30.000 0.000 0 -HDM var_21 C2B C1B CHB C4A 180.000 20.000 1 -HDM var_22 C1B CHB C4A C3A 150.000 20.000 1 -HDM CONST_19 CHB C4A NA FE 30.000 0.000 0 -HDM CONST_20 C4A NA C1A CHA 150.000 0.000 0 -HDM CONST_21 CHB C4A C3A C2A 180.000 0.000 0 -HDM var_23 C4A C3A CMA HM81 -89.540 20.000 1 -HDM CONST_22 C4A C3A C2A CAA 180.000 0.000 0 -HDM var_24 C3A C2A CAA CBA 90.053 20.000 2 -HDM var_25 C2A CAA CBA CGA 179.986 20.000 3 -HDM var_26 CAA CBA CGA O2A -179.972 20.000 3 -HDM var_27 CBA CGA O2A CSA -179.981 20.000 1 -HDM var_28 CGA O2A CSA HSA1 179.951 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -HDM chir_01 FE ND NB NA cross5 . . NC . . +HDM const_0 CHA C1A NA C4A 180.000 0.0 1 +HDM const_1 CHB C4A NA C1A 180.000 0.0 1 +HDM sp2_sp2_1 NA C4A CHB C1B 0.000 5.0 2 +HDM sp2_sp2_2 NB C1B CHB C4A 0.000 5.0 2 +HDM const_2 CHB C1B NB C4B 180.000 0.0 1 +HDM const_3 CHB C1B C2B CMB 0.000 0.0 1 +HDM const_4 CHC C4B NB C1B 180.000 0.0 1 +HDM sp2_sp3_1 C1B C2B CMB HM11 150.000 20.0 6 +HDM const_5 CMB C2B C3B CAB 0.000 0.0 1 +HDM sp2_sp2_3 C2B C3B CAB CBB 180.000 5.0 2 +HDM const_6 CAB C3B C4B CHC 0.000 0.0 1 +HDM sp2_sp2_4 C3B CAB CBB HV2C 180.000 5.0 2 +HDM const_7 CHA C1A C2A CAA 0.000 0.0 1 +HDM sp2_sp2_5 NA C1A CHA C4D 0.000 5.0 2 +HDM sp2_sp2_6 NB C4B CHC C1C 0.000 5.0 2 +HDM sp2_sp2_7 NC C1C CHC C4B 0.000 5.0 2 +HDM const_8 CHC C1C NC C4C 180.000 0.0 1 +HDM const_9 CHC C1C C2C CMC 0.000 0.0 1 +HDM const_10 CHD C4C NC C1C 180.000 0.0 1 +HDM sp2_sp3_2 C1C C2C CMC HM31 150.000 20.0 6 +HDM const_11 CMC C2C C3C CAC 0.000 0.0 1 +HDM sp2_sp2_8 C2C C3C CAC CBC 180.000 5.0 2 +HDM const_12 CAC C3C C4C CHD 0.000 0.0 1 +HDM sp2_sp2_9 C3C CAC CBC HV4C 180.000 5.0 2 +HDM sp2_sp2_10 NC C4C CHD C1D 0.000 5.0 2 +HDM sp2_sp3_3 C1A C2A CAA CBA -90.000 20.0 6 +HDM const_13 CAA C2A C3A CMA 0.000 0.0 1 +HDM sp2_sp2_11 ND C1D CHD C4C 0.000 5.0 2 +HDM const_14 CHD C1D ND C4D 180.000 0.0 1 +HDM const_15 CHD C1D C2D CMD 0.000 0.0 1 +HDM const_16 CHA C4D ND C1D 180.000 0.0 1 +HDM sp2_sp3_4 C1D C2D CMD HM51 150.000 20.0 6 +HDM const_17 CMD C2D C3D CAD 0.000 0.0 1 +HDM const_18 CAD C3D C4D CHA 0.000 0.0 1 +HDM sp2_sp3_5 C2D C3D CAD CBD -90.000 20.0 6 +HDM sp2_sp2_12 ND C4D CHA C1A 0.000 5.0 2 +HDM sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 +HDM sp2_sp3_6 O1D CGD CBD CAD 120.000 20.0 6 +HDM sp3_sp3_2 C2A CAA CBA CGA 180.000 10.0 3 +HDM sp2_sp2_13 CBD CGD O2D CSD 180.000 5.0 2 +HDM sp2_sp3_7 HSD1 CSD O2D CGD -60.000 20.0 3 +HDM sp2_sp3_8 O1A CGA CBA CAA 120.000 20.0 6 +HDM sp2_sp2_14 CBA CGA O2A CSA 180.000 5.0 2 +HDM sp2_sp3_9 HSA1 CSA O2A CGA -60.000 20.0 3 +HDM sp2_sp3_10 C2A C3A CMA HM81 150.000 20.0 6 +HDM const_19 CMA C3A C4A CHB 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HDM plan-1 NA 0.020 -HDM plan-1 FE 0.020 -HDM plan-1 C1A 0.020 -HDM plan-1 C4A 0.020 -HDM plan-1 C2A 0.020 -HDM plan-1 C3A 0.020 -HDM plan-1 CHA 0.020 -HDM plan-1 CAA 0.020 -HDM plan-1 CMA 0.020 -HDM plan-1 CHB 0.020 -HDM plan-1 HGM 0.020 -HDM plan-1 HDM 0.020 -HDM plan-2 CGA 0.020 -HDM plan-2 CBA 0.020 -HDM plan-2 O1A 0.020 -HDM plan-2 O2A 0.020 -HDM plan-3 CHB 0.020 -HDM plan-3 C4A 0.020 -HDM plan-3 C1B 0.020 -HDM plan-3 HDM 0.020 -HDM plan-4 C1B 0.020 -HDM plan-4 CHB 0.020 -HDM plan-4 NB 0.020 -HDM plan-4 C2B 0.020 -HDM plan-4 C3B 0.020 -HDM plan-4 C4B 0.020 -HDM plan-4 FE 0.020 -HDM plan-4 CMB 0.020 -HDM plan-4 CAB 0.020 -HDM plan-4 CHC 0.020 -HDM plan-4 HDM 0.020 -HDM plan-4 HV2A 0.020 -HDM plan-4 HAM 0.020 -HDM plan-5 CAB 0.020 -HDM plan-5 C3B 0.020 -HDM plan-5 CBB 0.020 -HDM plan-5 HV2A 0.020 -HDM plan-5 HV2C 0.020 -HDM plan-5 HV2T 0.020 -HDM plan-6 CHC 0.020 -HDM plan-6 C4B 0.020 -HDM plan-6 C1C 0.020 -HDM plan-6 HAM 0.020 -HDM plan-7 C1C 0.020 -HDM plan-7 CHC 0.020 -HDM plan-7 NC 0.020 -HDM plan-7 C2C 0.020 -HDM plan-7 C3C 0.020 -HDM plan-7 C4C 0.020 -HDM plan-7 FE 0.020 -HDM plan-7 CMC 0.020 -HDM plan-7 CAC 0.020 -HDM plan-7 CHD 0.020 -HDM plan-7 HAM 0.020 -HDM plan-7 HV4A 0.020 -HDM plan-7 HBM 0.020 -HDM plan-8 CAC 0.020 -HDM plan-8 C3C 0.020 -HDM plan-8 CBC 0.020 -HDM plan-8 HV4A 0.020 -HDM plan-8 HV4C 0.020 -HDM plan-8 HV4T 0.020 -HDM plan-9 CHD 0.020 -HDM plan-9 C4C 0.020 -HDM plan-9 C1D 0.020 -HDM plan-9 HBM 0.020 -HDM plan-10 C1D 0.020 -HDM plan-10 CHD 0.020 -HDM plan-10 ND 0.020 -HDM plan-10 C2D 0.020 -HDM plan-10 C3D 0.020 -HDM plan-10 C4D 0.020 -HDM plan-10 FE 0.020 -HDM plan-10 CMD 0.020 -HDM plan-10 CAD 0.020 -HDM plan-10 CHA 0.020 -HDM plan-10 HBM 0.020 -HDM plan-10 HGM 0.020 -HDM plan-11 CHA 0.020 -HDM plan-11 C1A 0.020 -HDM plan-11 C4D 0.020 -HDM plan-11 HGM 0.020 -HDM plan-12 CGD 0.020 -HDM plan-12 CBD 0.020 -HDM plan-12 O1D 0.020 -HDM plan-12 O2D 0.020 +HDM plan-15 FE 0.060 +HDM plan-15 NA 0.060 +HDM plan-15 C1A 0.060 +HDM plan-15 C4A 0.060 +HDM plan-16 FE 0.060 +HDM plan-16 NB 0.060 +HDM plan-16 C1B 0.060 +HDM plan-16 C4B 0.060 +HDM plan-17 FE 0.060 +HDM plan-17 NC 0.060 +HDM plan-17 C1C 0.060 +HDM plan-17 C4C 0.060 +HDM plan-18 FE 0.060 +HDM plan-18 ND 0.060 +HDM plan-18 C1D 0.060 +HDM plan-18 C4D 0.060 +HDM plan-1 C1A 0.020 +HDM plan-1 C2A 0.020 +HDM plan-1 C3A 0.020 +HDM plan-1 C4A 0.020 +HDM plan-1 CAA 0.020 +HDM plan-1 CHA 0.020 +HDM plan-1 CHB 0.020 +HDM plan-1 CMA 0.020 +HDM plan-1 NA 0.020 +HDM plan-2 C1B 0.020 +HDM plan-2 C2B 0.020 +HDM plan-2 C3B 0.020 +HDM plan-2 C4B 0.020 +HDM plan-2 CAB 0.020 +HDM plan-2 CHB 0.020 +HDM plan-2 CHC 0.020 +HDM plan-2 CMB 0.020 +HDM plan-2 NB 0.020 +HDM plan-3 C1C 0.020 +HDM plan-3 C2C 0.020 +HDM plan-3 C3C 0.020 +HDM plan-3 C4C 0.020 +HDM plan-3 CAC 0.020 +HDM plan-3 CHC 0.020 +HDM plan-3 CHD 0.020 +HDM plan-3 CMC 0.020 +HDM plan-3 NC 0.020 +HDM plan-4 C1D 0.020 +HDM plan-4 C2D 0.020 +HDM plan-4 C3D 0.020 +HDM plan-4 C4D 0.020 +HDM plan-4 CAD 0.020 +HDM plan-4 CHA 0.020 +HDM plan-4 CHD 0.020 +HDM plan-4 CMD 0.020 +HDM plan-4 ND 0.020 +HDM plan-5 CBA 0.020 +HDM plan-5 CGA 0.020 +HDM plan-5 O1A 0.020 +HDM plan-5 O2A 0.020 +HDM plan-6 C1B 0.020 +HDM plan-6 C4A 0.020 +HDM plan-6 CHB 0.020 +HDM plan-6 HDM 0.020 +HDM plan-7 C3B 0.020 +HDM plan-7 CAB 0.020 +HDM plan-7 CBB 0.020 +HDM plan-7 HV2A 0.020 +HDM plan-8 CAB 0.020 +HDM plan-8 CBB 0.020 +HDM plan-8 HV2C 0.020 +HDM plan-8 HV2T 0.020 +HDM plan-9 C1C 0.020 +HDM plan-9 C4B 0.020 +HDM plan-9 CHC 0.020 +HDM plan-9 HAM 0.020 +HDM plan-10 C3C 0.020 +HDM plan-10 CAC 0.020 +HDM plan-10 CBC 0.020 +HDM plan-10 HV4A 0.020 +HDM plan-11 CAC 0.020 +HDM plan-11 CBC 0.020 +HDM plan-11 HV4C 0.020 +HDM plan-11 HV4T 0.020 +HDM plan-12 C1D 0.020 +HDM plan-12 C4C 0.020 +HDM plan-12 CHD 0.020 +HDM plan-12 HBM 0.020 +HDM plan-13 C1A 0.020 +HDM plan-13 C4D 0.020 +HDM plan-13 CHA 0.020 +HDM plan-13 HGM 0.020 +HDM plan-14 CBD 0.020 +HDM plan-14 CGD 0.020 +HDM plan-14 O1D 0.020 +HDM plan-14 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HDM ring-1 NA YES +HDM ring-1 C1A YES +HDM ring-1 C2A YES +HDM ring-1 C3A YES +HDM ring-1 C4A YES +HDM ring-2 C1B YES +HDM ring-2 NB YES +HDM ring-2 C2B YES +HDM ring-2 C3B YES +HDM ring-2 C4B YES +HDM ring-3 C1C YES +HDM ring-3 NC YES +HDM ring-3 C2C YES +HDM ring-3 C3C YES +HDM ring-3 C4C YES +HDM ring-4 C1D YES +HDM ring-4 ND YES +HDM ring-4 C2D YES +HDM ring-4 C3D YES +HDM ring-4 C4D YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HDM acedrg 311 'dictionary generator' +HDM 'acedrg_database' 12 'data source' +HDM rdkit 2019.09.1 'Chemoinformatics tool' +HDM servalcat 0.4.93 'optimization tool' +HDM metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HE5.cif b/h/HE5.cif index e69a6c4f9..bf39aaef9 100644 --- a/h/HE5.cif +++ b/h/HE5.cif @@ -7,93 +7,92 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HE5 HE5 'ZINC(II)-DEUTEROPORPHYRIN DIMETHYLES' NON-POLYMER 75 41 . +HE5 HE5 "ZINC(II)-DEUTEROPORPHYRIN DIMETHYLESTER" NON-POLYMER 72 40 . data_comp_HE5 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HE5 O1D O O -0.500 0.000 0.000 0.000 -HE5 CGD C C 0.000 0.097 1.227 0.225 -HE5 O2D O O2 -0.500 -0.497 1.719 1.210 -HE5 C41 C CH3 0.000 0.062 1.836 2.643 -HE5 H413 H H 0.000 -0.646 2.306 3.291 -HE5 H412 H H 0.000 0.288 0.871 3.045 -HE5 H411 H H 0.000 0.959 2.417 2.656 -HE5 CBD C CH2 0.000 0.945 2.133 -0.628 -HE5 HBD1 H H 0.000 1.978 1.785 -0.572 -HE5 HBD2 H H 0.000 0.880 3.144 -0.220 -HE5 CAD C CH2 0.000 0.488 2.141 -2.081 -HE5 HAD1 H H 0.000 -0.315 1.416 -2.230 -HE5 HAD2 H H 0.000 1.323 1.898 -2.743 -HE5 C3D C CR5 0.000 -0.017 3.525 -2.395 -HE5 C4D C CR5 0.000 0.745 4.665 -2.637 -HE5 CHA C C1 0.000 2.224 4.703 -2.677 -HE5 HHA H H 0.000 2.721 3.748 -2.656 -HE5 C2D C CR5 0.000 -1.351 3.923 -2.481 -HE5 CMD C CH3 0.000 -2.561 3.045 -2.284 -HE5 HMD3 H H 0.000 -3.404 3.498 -2.738 -HE5 HMD2 H H 0.000 -2.388 2.099 -2.727 -HE5 HMD1 H H 0.000 -2.743 2.921 -1.248 -HE5 C1D C CR5 0.000 -1.318 5.291 -2.764 -HE5 ND N NR5 0.000 -0.053 5.704 -2.882 -HE5 CHD C C1 0.000 -2.504 6.151 -2.968 -HE5 HHD H H 0.000 -3.457 5.651 -2.990 -HE5 C4C C CR5 0.000 -2.531 7.620 -3.146 -HE5 C3C C CR5 0.000 -3.651 8.446 -3.202 -HE5 CAC C CH3 0.000 -5.139 8.216 -3.085 -HE5 HAC3 H H 0.000 -5.658 8.988 -3.592 -HE5 HAC2 H H 0.000 -5.388 7.281 -3.516 -HE5 HAC1 H H 0.000 -5.418 8.218 -2.063 -HE5 C2C C CR15 0.000 -3.241 9.768 -3.390 -HE5 H2C H H 0.000 -3.846 10.662 -3.479 -HE5 NC N NR5 0.000 -1.451 8.377 -3.315 -HE5 ZN ZN ZN 0.000 0.601 7.711 -3.329 -HE5 NA N NR5 0.000 2.655 7.117 -2.982 -HE5 C1A C CR5 0.000 3.098 5.885 -2.741 -HE5 C1C C CR5 0.000 -1.859 9.643 -3.433 -HE5 CHC C C1 0.000 -0.997 10.822 -3.648 -HE5 HHC H H 0.000 -1.487 11.742 -3.920 -HE5 C4B C C 0.000 0.476 10.860 -3.527 -HE5 C3B C CH1 0.000 1.308 11.984 -3.545 -HE5 H3B H H 0.000 1.394 11.914 -4.639 -HE5 CAB C CH3 0.000 1.091 13.473 -3.645 -HE5 HAB3 H H 0.000 1.181 13.772 -4.655 -HE5 HAB2 H H 0.000 0.124 13.709 -3.288 -HE5 HAB1 H H 0.000 1.818 13.971 -3.060 -HE5 C2B C CH2 0.000 2.631 11.588 -3.403 -HE5 H2B2 H H 0.000 3.100 11.964 -2.492 -HE5 H2B1 H H 0.000 3.254 11.841 -4.264 -HE5 NB N N 0.000 1.239 9.777 -3.415 -HE5 C1B C C 0.000 2.493 10.211 -3.320 -HE5 CHB C C1 0.000 3.685 9.376 -3.180 -HE5 HHB H H 0.000 4.636 9.877 -3.244 -HE5 C4A C CR5 0.000 3.719 7.925 -2.962 -HE5 C3A C CR5 0.000 4.883 7.216 -2.716 -HE5 CMA C CH3 0.000 6.276 7.805 -2.632 -HE5 HMA3 H H 0.000 6.242 8.721 -2.100 -HE5 HMA2 H H 0.000 6.917 7.129 -2.128 -HE5 HMA1 H H 0.000 6.647 7.979 -3.609 -HE5 C2A C CR5 0.000 4.488 5.879 -2.580 -HE5 CAA C CH2 0.000 5.361 4.666 -2.304 -HE5 HAA1 H H 0.000 4.781 3.778 -2.563 -HE5 HAA2 H H 0.000 5.581 4.656 -1.234 -HE5 CBA C CH2 0.000 6.675 4.671 -3.097 -HE5 HBA1 H H 0.000 7.181 3.723 -2.903 -HE5 HBA2 H H 0.000 7.286 5.492 -2.718 -HE5 CGA C C 0.000 6.470 4.840 -4.590 -HE5 O1A O O -0.500 5.542 4.218 -5.155 -HE5 O2A O O2 -0.500 7.199 5.587 -5.280 -HE5 C40 C CH3 0.000 8.653 5.323 -5.742 -HE5 H403 H H 0.000 9.076 6.195 -6.193 -HE5 H402 H H 0.000 9.273 5.046 -4.916 -HE5 H401 H H 0.000 8.689 4.531 -6.460 +HE5 ZN ZN ZN ZN 2.00 10.912 -1.618 8.802 +HE5 O1A O1A O O 0 13.887 -6.534 8.731 +HE5 CGA CGA C C 0 13.636 -7.296 9.631 +HE5 O2A O2A O O 0 14.657 -7.791 10.431 +HE5 C40 C40 C CH3 0 14.594 -8.739 11.539 +HE5 CBA CBA C CH2 0 12.227 -7.742 9.947 +HE5 CAA CAA C CH2 0 11.435 -6.853 10.907 +HE5 C2A C2A C CR5 0 11.632 -5.365 10.756 +HE5 C1A C1A C CR5 0 10.978 -4.542 9.856 +HE5 CHA CHA C C1 0 10.013 -4.905 8.897 +HE5 C3A C3A C CR5 0 12.487 -4.578 11.480 +HE5 CMA CMA C CH3 0 13.401 -5.039 12.586 +HE5 C4A C4A C CR5 0 12.345 -3.292 11.023 +HE5 NA NA N NRD5 1 11.425 -3.272 10.020 +HE5 CHB CHB C C1 0 13.019 -2.142 11.468 +HE5 C1B C1B C CR5 0 12.885 -0.790 11.025 +HE5 C2B C2B C CR15 0 13.601 0.277 11.534 +HE5 C3B C3B C CR5 0 13.192 1.385 10.855 +HE5 CAB CAB C CH3 0 13.734 2.764 11.118 +HE5 NB NB N NRD5 1 12.048 -0.360 10.049 +HE5 ND ND N NRD5 -1 9.409 -2.770 7.876 +HE5 C4D C4D C CR5 0 9.265 -4.115 7.998 +HE5 C4B C4B C CR5 0 12.229 0.988 9.946 +HE5 CHC CHC C C1 0 11.528 1.784 9.035 +HE5 C1C C1C C CR5 0 10.507 1.373 8.121 +HE5 C2C C2C C CR15 0 9.825 2.221 7.272 +HE5 C3C C3C C CR5 0 8.947 1.450 6.571 +HE5 CAC CAC C CH3 0 8.009 2.010 5.536 +HE5 NC NC N NRD5 -1 10.070 0.095 7.948 +HE5 C4C C4C C CR5 0 9.101 0.138 6.995 +HE5 CHD CHD C C1 0 8.404 -0.992 6.545 +HE5 C1D C1D C CR5 0 8.523 -2.346 6.930 +HE5 C2D C2D C CR5 0 7.827 -3.432 6.452 +HE5 CMD CMD C CH3 0 6.745 -3.432 5.402 +HE5 C3D C3D C CR5 0 8.282 -4.537 7.121 +HE5 CAD CAD C CH2 0 7.810 -5.958 6.940 +HE5 CBD CBD C CH2 0 6.754 -6.433 7.937 +HE5 CGD CGD C C 0 5.327 -6.281 7.460 +HE5 O1D O1D O O 0 4.891 -6.880 6.508 +HE5 O2D O2D O O 0 4.507 -5.420 8.175 +HE5 C41 C41 C CH3 0 4.798 -4.646 9.377 +HE5 H401 H401 H H 0 14.038 -8.378 12.249 +HE5 H402 H402 H H 0 15.489 -8.886 11.885 +HE5 H403 H403 H H 0 14.236 -9.586 11.226 +HE5 HBA1 HBA1 H H 0 12.237 -8.658 10.305 +HE5 HBA2 HBA2 H H 0 11.727 -7.782 9.100 +HE5 HAA1 HAA1 H H 0 11.653 -7.121 11.826 +HE5 HAA2 HAA2 H H 0 10.481 -7.057 10.794 +HE5 HHA HHA H H 0 9.849 -5.835 8.843 +HE5 HMA1 HMA1 H H 0 14.189 -4.474 12.624 +HE5 HMA2 HMA2 H H 0 13.684 -5.952 12.428 +HE5 HMA3 HMA3 H H 0 12.933 -4.992 13.436 +HE5 HHB HHB H H 0 13.658 -2.245 12.159 +HE5 H2B1 H2B1 H H 0 14.257 0.257 12.224 +HE5 HAB1 HAB1 H H 0 13.807 3.250 10.281 +HE5 HAB2 HAB2 H H 0 14.611 2.696 11.528 +HE5 HAB3 HAB3 H H 0 13.134 3.239 11.716 +HE5 HHC HHC H H 0 11.740 2.708 9.001 +HE5 H2C H2C H H 0 9.933 3.163 7.184 +HE5 HAC1 HAC1 H H 0 7.919 1.380 4.803 +HE5 HAC2 HAC2 H H 0 8.361 2.849 5.198 +HE5 HAC3 HAC3 H H 0 7.139 2.164 5.937 +HE5 HHD HHD H H 0 7.750 -0.808 5.886 +HE5 HMD1 HMD1 H H 0 6.878 -4.172 4.788 +HE5 HMD2 HMD2 H H 0 6.766 -2.605 4.897 +HE5 HMD3 HMD3 H H 0 5.878 -3.523 5.830 +HE5 HAD1 HAD1 H H 0 8.584 -6.560 7.003 +HE5 HAD2 HAD2 H H 0 7.461 -6.079 6.030 +HE5 HBD1 HBD1 H H 0 6.889 -5.954 8.783 +HE5 HBD2 HBD2 H H 0 6.917 -7.387 8.121 +HE5 H411 H411 H H 0 5.039 -5.245 10.103 +HE5 H412 H412 H H 0 4.006 -4.147 9.634 +HE5 H413 H413 H H 0 5.519 -4.020 9.199 loop_ _chem_comp_tree.comp_id @@ -101,181 +100,257 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HE5 O1D n/a CGD START -HE5 CGD O1D CBD . -HE5 O2D CGD C41 . -HE5 C41 O2D H411 . -HE5 H413 C41 . . -HE5 H412 C41 . . -HE5 H411 C41 . . -HE5 CBD CGD CAD . -HE5 HBD1 CBD . . -HE5 HBD2 CBD . . -HE5 CAD CBD C3D . -HE5 HAD1 CAD . . -HE5 HAD2 CAD . . -HE5 C3D CAD C2D . -HE5 C4D C3D CHA . -HE5 CHA C4D HHA . -HE5 HHA CHA . . -HE5 C2D C3D C1D . -HE5 CMD C2D HMD1 . -HE5 HMD3 CMD . . -HE5 HMD2 CMD . . -HE5 HMD1 CMD . . -HE5 C1D C2D CHD . -HE5 ND C1D . . -HE5 CHD C1D C4C . -HE5 HHD CHD . . -HE5 C4C CHD NC . -HE5 C3C C4C C2C . -HE5 CAC C3C HAC1 . -HE5 HAC3 CAC . . -HE5 HAC2 CAC . . -HE5 HAC1 CAC . . -HE5 C2C C3C H2C . -HE5 H2C C2C . . -HE5 NC C4C C1C . -HE5 ZN NC NA . -HE5 NA ZN C1A . -HE5 C1A NA . . -HE5 C1C NC CHC . -HE5 CHC C1C C4B . -HE5 HHC CHC . . -HE5 C4B CHC NB . -HE5 C3B C4B C2B . -HE5 H3B C3B . . -HE5 CAB C3B HAB1 . -HE5 HAB3 CAB . . -HE5 HAB2 CAB . . -HE5 HAB1 CAB . . -HE5 C2B C3B H2B1 . -HE5 H2B2 C2B . . -HE5 H2B1 C2B . . -HE5 NB C4B C1B . -HE5 C1B NB CHB . -HE5 CHB C1B C4A . -HE5 HHB CHB . . -HE5 C4A CHB C3A . -HE5 C3A C4A C2A . -HE5 CMA C3A HMA1 . -HE5 HMA3 CMA . . -HE5 HMA2 CMA . . -HE5 HMA1 CMA . . -HE5 C2A C3A CAA . -HE5 CAA C2A CBA . -HE5 HAA1 CAA . . -HE5 HAA2 CAA . . -HE5 CBA CAA CGA . -HE5 HBA1 CBA . . -HE5 HBA2 CBA . . -HE5 CGA CBA O2A . -HE5 O1A CGA . . -HE5 O2A CGA C40 . -HE5 C40 O2A H401 . -HE5 H403 C40 . . -HE5 H402 C40 . . -HE5 H401 C40 . END -HE5 C2A C1A . ADD -HE5 C1A CHA . ADD -HE5 C4A NA . ADD -HE5 C1B C2B . ADD -HE5 NB ZN . ADD -HE5 ZN ND . ADD -HE5 ND C4D . ADD -HE5 C1C C2C . ADD +HE5 O1D n/a CGD START +HE5 CGD O1D CBD . +HE5 O2D CGD C41 . +HE5 C41 O2D H411 . +HE5 H413 C41 . . +HE5 H412 C41 . . +HE5 H411 C41 . . +HE5 CBD CGD CAD . +HE5 HBD1 CBD . . +HE5 HBD2 CBD . . +HE5 CAD CBD C3D . +HE5 HAD1 CAD . . +HE5 HAD2 CAD . . +HE5 C3D CAD C2D . +HE5 C4D C3D CHA . +HE5 CHA C4D HHA . +HE5 HHA CHA . . +HE5 C2D C3D C1D . +HE5 CMD C2D HMD1 . +HE5 HMD3 CMD . . +HE5 HMD2 CMD . . +HE5 HMD1 CMD . . +HE5 C1D C2D CHD . +HE5 ND C1D . . +HE5 CHD C1D C4C . +HE5 HHD CHD . . +HE5 C4C CHD NC . +HE5 C3C C4C C2C . +HE5 CAC C3C HAC1 . +HE5 HAC3 CAC . . +HE5 HAC2 CAC . . +HE5 HAC1 CAC . . +HE5 C2C C3C H2C . +HE5 H2C C2C . . +HE5 NC C4C C1C . +HE5 ZN NC NA . +HE5 NA ZN C1A . +HE5 C1A NA . . +HE5 C1C NC CHC . +HE5 CHC C1C C4B . +HE5 HHC CHC . . +HE5 C4B CHC NB . +HE5 C3B C4B C2B . +HE5 H3B C3B . . +HE5 CAB C3B HAB1 . +HE5 HAB3 CAB . . +HE5 HAB2 CAB . . +HE5 HAB1 CAB . . +HE5 C2B C3B H2B1 . +HE5 H2B2 C2B . . +HE5 H2B1 C2B . . +HE5 NB C4B C1B . +HE5 C1B NB CHB . +HE5 CHB C1B C4A . +HE5 HHB CHB . . +HE5 C4A CHB C3A . +HE5 C3A C4A C2A . +HE5 CMA C3A HMA1 . +HE5 HMA3 CMA . . +HE5 HMA2 CMA . . +HE5 HMA1 CMA . . +HE5 C2A C3A CAA . +HE5 CAA C2A CBA . +HE5 HAA1 CAA . . +HE5 HAA2 CAA . . +HE5 CBA CAA CGA . +HE5 HBA1 CBA . . +HE5 HBA2 CBA . . +HE5 CGA CBA O2A . +HE5 O1A CGA . . +HE5 O2A CGA C40 . +HE5 C40 O2A H401 . +HE5 H403 C40 . . +HE5 H402 C40 . . +HE5 H401 C40 . END +HE5 C2A C1A . ADD +HE5 C1A CHA . ADD +HE5 C4A NA . ADD +HE5 C1B C2B . ADD +HE5 NB ZN . ADD +HE5 ZN ND . ADD +HE5 ND C4D . ADD +HE5 C1C C2C . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HE5 O1A O(CCO) +HE5 CGA C(CCHH)(OC)(O) +HE5 O2A O(CH3)(CCO) +HE5 C40 C(OC)(H)3 +HE5 CBA C(CC[5a]HH)(COO)(H)2 +HE5 CAA C(C[5a]C[5a]2)(CCHH)(H)2 +HE5 C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HE5 C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HE5 CHA C(C[5a]C[5a]N[5a])2(H) +HE5 C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HE5 CMA C(C[5a]C[5a]2)(H)3 +HE5 C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HE5 NA N[5a](C[5a]C[5a]C)2{2|C<4>} +HE5 CHB C(C[5a]C[5a]N[5a])2(H) +HE5 C1B C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HE5 C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>} +HE5 C3B C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|C<3>} +HE5 CAB C(C[5a]C[5a]2)(H)3 +HE5 NB N[5a](C[5a]C[5a]C)2{1|C<4>,1|H<1>} +HE5 ND N[5a](C[5a]C[5a]C)2{2|C<4>} +HE5 C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HE5 C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +HE5 CHC C(C[5a]C[5a]N[5a])2(H) +HE5 C1C C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HE5 C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>} +HE5 C3C C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|C<3>} +HE5 CAC C(C[5a]C[5a]2)(H)3 +HE5 NC N[5a](C[5a]C[5a]C)2{1|C<4>,1|H<1>} +HE5 C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +HE5 CHD C(C[5a]C[5a]N[5a])2(H) +HE5 C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HE5 C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HE5 CMD C(C[5a]C[5a]2)(H)3 +HE5 C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HE5 CAD C(C[5a]C[5a]2)(CCHH)(H)2 +HE5 CBD C(CC[5a]HH)(COO)(H)2 +HE5 CGD C(CCHH)(OC)(O) +HE5 O1D O(CCO) +HE5 O2D O(CH3)(CCO) +HE5 C41 C(OC)(H)3 +HE5 H401 H(CHHO) +HE5 H402 H(CHHO) +HE5 H403 H(CHHO) +HE5 HBA1 H(CCCH) +HE5 HBA2 H(CCCH) +HE5 HAA1 H(CC[5a]CH) +HE5 HAA2 H(CC[5a]CH) +HE5 HHA H(CC[5a]2) +HE5 HMA1 H(CC[5a]HH) +HE5 HMA2 H(CC[5a]HH) +HE5 HMA3 H(CC[5a]HH) +HE5 HHB H(CC[5a]2) +HE5 H2B1 H(C[5a]C[5a]2) +HE5 HAB1 H(CC[5a]HH) +HE5 HAB2 H(CC[5a]HH) +HE5 HAB3 H(CC[5a]HH) +HE5 HHC H(CC[5a]2) +HE5 H2C H(C[5a]C[5a]2) +HE5 HAC1 H(CC[5a]HH) +HE5 HAC2 H(CC[5a]HH) +HE5 HAC3 H(CC[5a]HH) +HE5 HHD H(CC[5a]2) +HE5 HMD1 H(CC[5a]HH) +HE5 HMD2 H(CC[5a]HH) +HE5 HMD3 H(CC[5a]HH) +HE5 HAD1 H(CC[5a]CH) +HE5 HAD2 H(CC[5a]CH) +HE5 HBD1 H(CCCH) +HE5 HBD2 H(CCCH) +HE5 H411 H(CHHO) +HE5 H412 H(CHHO) +HE5 H413 H(CHHO) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HE5 O1A CGA deloc 1.220 0.020 1.220 0.020 -HE5 O2A CGA deloc 1.454 0.020 1.454 0.020 -HE5 CGA CBA single 1.510 0.020 1.510 0.020 -HE5 C40 O2A single 1.426 0.020 1.426 0.020 -HE5 H401 C40 single 1.089 0.010 0.989 0.005 -HE5 H402 C40 single 1.089 0.010 0.989 0.005 -HE5 H403 C40 single 1.089 0.010 0.989 0.005 -HE5 CBA CAA single 1.524 0.020 1.524 0.020 -HE5 HBA1 CBA single 1.089 0.010 0.989 0.005 -HE5 HBA2 CBA single 1.089 0.010 0.989 0.005 -HE5 CAA C2A single 1.510 0.020 1.510 0.020 -HE5 HAA1 CAA single 1.089 0.010 0.989 0.005 -HE5 HAA2 CAA single 1.089 0.010 0.989 0.005 -HE5 C2A C1A double 1.490 0.020 1.490 0.020 -HE5 C2A C3A single 1.490 0.020 1.490 0.020 -HE5 C1A CHA single 1.483 0.020 1.483 0.020 -HE5 C1A NA single 1.337 0.020 1.337 0.020 -HE5 CHA C4D double 1.483 0.020 1.483 0.020 -HE5 HHA CHA single 1.082 0.013 0.975 0.010 -HE5 C3A C4A double 1.490 0.020 1.490 0.020 -HE5 CMA C3A single 1.506 0.020 1.506 0.020 -HE5 HMA1 CMA single 1.089 0.010 0.989 0.005 -HE5 HMA2 CMA single 1.089 0.010 0.989 0.005 -HE5 HMA3 CMA single 1.089 0.010 0.989 0.005 -HE5 C4A NA single 1.337 0.020 1.337 0.020 -HE5 C4A CHB single 1.483 0.020 1.483 0.020 -HE5 NA ZN single 2.150 0.020 2.150 0.020 -HE5 CHB C1B double 1.340 0.020 1.340 0.020 -HE5 HHB CHB single 1.082 0.013 0.975 0.010 -HE5 C1B NB single 1.330 0.020 1.330 0.020 -HE5 C1B C2B single 1.510 0.020 1.510 0.020 -HE5 C2B C3B single 1.524 0.020 1.524 0.020 -HE5 H2B1 C2B single 1.089 0.010 0.989 0.005 -HE5 H2B2 C2B single 1.089 0.010 0.989 0.005 -HE5 C3B C4B single 1.500 0.020 1.500 0.020 -HE5 CAB C3B single 1.524 0.020 1.524 0.020 -HE5 H3B C3B single 1.089 0.010 0.989 0.005 -HE5 HAB1 CAB single 1.089 0.010 0.989 0.005 -HE5 HAB2 CAB single 1.089 0.010 0.989 0.005 -HE5 HAB3 CAB single 1.089 0.010 0.989 0.005 -HE5 NB ZN single 2.070 0.020 2.070 0.020 -HE5 NB C4B single 1.330 0.020 1.330 0.020 -HE5 ZN ND single 2.150 0.020 2.150 0.020 -HE5 ZN NC single 2.150 0.020 2.150 0.020 -HE5 ND C1D single 1.337 0.020 1.337 0.020 -HE5 ND C4D single 1.337 0.020 1.337 0.020 -HE5 C4D C3D single 1.490 0.020 1.490 0.020 -HE5 C4B CHC double 1.340 0.020 1.340 0.020 -HE5 CHC C1C single 1.483 0.020 1.483 0.020 -HE5 HHC CHC single 1.082 0.013 0.975 0.010 -HE5 C1C C2C double 1.387 0.020 1.387 0.020 -HE5 C1C NC single 1.337 0.020 1.337 0.020 -HE5 C2C C3C single 1.387 0.020 1.387 0.020 -HE5 H2C C2C single 1.082 0.013 0.975 0.010 -HE5 CAC C3C single 1.506 0.020 1.506 0.020 -HE5 C3C C4C double 1.490 0.020 1.490 0.020 -HE5 HAC1 CAC single 1.089 0.010 0.989 0.005 -HE5 HAC2 CAC single 1.089 0.010 0.989 0.005 -HE5 HAC3 CAC single 1.089 0.010 0.989 0.005 -HE5 NC C4C single 1.337 0.020 1.337 0.020 -HE5 C4C CHD single 1.483 0.020 1.483 0.020 -HE5 CHD C1D double 1.483 0.020 1.483 0.020 -HE5 HHD CHD single 1.082 0.013 0.975 0.010 -HE5 C1D C2D single 1.490 0.020 1.490 0.020 -HE5 CMD C2D single 1.506 0.020 1.506 0.020 -HE5 C2D C3D double 1.490 0.020 1.490 0.020 -HE5 HMD1 CMD single 1.089 0.010 0.989 0.005 -HE5 HMD2 CMD single 1.089 0.010 0.989 0.005 -HE5 HMD3 CMD single 1.089 0.010 0.989 0.005 -HE5 C3D CAD single 1.510 0.020 1.510 0.020 -HE5 CAD CBD single 1.524 0.020 1.524 0.020 -HE5 HAD1 CAD single 1.089 0.010 0.989 0.005 -HE5 HAD2 CAD single 1.089 0.010 0.989 0.005 -HE5 CBD CGD single 1.510 0.020 1.510 0.020 -HE5 HBD1 CBD single 1.089 0.010 0.989 0.005 -HE5 HBD2 CBD single 1.089 0.010 0.989 0.005 -HE5 CGD O1D deloc 1.220 0.020 1.220 0.020 -HE5 O2D CGD deloc 1.454 0.020 1.454 0.020 -HE5 C41 O2D single 1.426 0.020 1.426 0.020 -HE5 H411 C41 single 1.089 0.010 0.989 0.005 -HE5 H412 C41 single 1.089 0.010 0.989 0.005 -HE5 H413 C41 single 1.089 0.010 0.989 0.005 +HE5 NA ZN SINGLE n 2.08 0.05 2.08 0.05 +HE5 NB ZN SINGLE n 2.08 0.05 2.08 0.05 +HE5 ZN ND SINGLE n 2.08 0.05 2.08 0.05 +HE5 ZN NC SINGLE n 2.08 0.05 2.08 0.05 +HE5 O1A CGA DOUBLE n 1.205 0.0181 1.205 0.0181 +HE5 CGA O2A SINGLE n 1.333 0.0200 1.333 0.0200 +HE5 CGA CBA SINGLE n 1.502 0.0100 1.502 0.0100 +HE5 O2A C40 SINGLE n 1.447 0.0133 1.447 0.0133 +HE5 CBA CAA SINGLE n 1.526 0.0100 1.526 0.0100 +HE5 CAA C2A SINGLE n 1.502 0.0100 1.502 0.0100 +HE5 C2A C1A SINGLE y 1.374 0.0147 1.374 0.0147 +HE5 C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +HE5 C1A CHA DOUBLE n 1.393 0.0200 1.393 0.0200 +HE5 C1A NA SINGLE y 1.350 0.0200 1.350 0.0200 +HE5 CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +HE5 C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +HE5 C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +HE5 C4A NA DOUBLE y 1.350 0.0200 1.350 0.0200 +HE5 C4A CHB SINGLE n 1.393 0.0200 1.393 0.0200 +HE5 CHB C1B DOUBLE n 1.434 0.0200 1.434 0.0200 +HE5 C1B NB SINGLE y 1.353 0.0200 1.353 0.0200 +HE5 C1B C2B SINGLE y 1.389 0.0200 1.389 0.0200 +HE5 C2B C3B DOUBLE y 1.366 0.0100 1.366 0.0100 +HE5 C3B C4B SINGLE y 1.374 0.0200 1.374 0.0200 +HE5 C3B CAB SINGLE n 1.503 0.0100 1.503 0.0100 +HE5 NB C4B DOUBLE y 1.350 0.0200 1.350 0.0200 +HE5 ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +HE5 ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +HE5 C4D C3D DOUBLE y 1.374 0.0147 1.374 0.0147 +HE5 C4B CHC SINGLE n 1.393 0.0200 1.393 0.0200 +HE5 CHC C1C DOUBLE n 1.434 0.0200 1.434 0.0200 +HE5 C1C C2C SINGLE y 1.389 0.0200 1.389 0.0200 +HE5 C1C NC SINGLE y 1.353 0.0200 1.353 0.0200 +HE5 C2C C3C DOUBLE y 1.366 0.0100 1.366 0.0100 +HE5 C3C CAC SINGLE n 1.503 0.0100 1.503 0.0100 +HE5 C3C C4C SINGLE y 1.374 0.0200 1.374 0.0200 +HE5 NC C4C SINGLE y 1.350 0.0200 1.350 0.0200 +HE5 C4C CHD DOUBLE n 1.393 0.0200 1.393 0.0200 +HE5 CHD C1D SINGLE n 1.393 0.0200 1.393 0.0200 +HE5 C1D C2D DOUBLE y 1.361 0.0165 1.361 0.0165 +HE5 C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +HE5 C2D C3D SINGLE y 1.361 0.0149 1.361 0.0149 +HE5 C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +HE5 CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +HE5 CBD CGD SINGLE n 1.502 0.0100 1.502 0.0100 +HE5 CGD O1D DOUBLE n 1.205 0.0181 1.205 0.0181 +HE5 CGD O2D SINGLE n 1.333 0.0200 1.333 0.0200 +HE5 O2D C41 SINGLE n 1.447 0.0133 1.447 0.0133 +HE5 C40 H401 SINGLE n 1.092 0.0100 0.971 0.0163 +HE5 C40 H402 SINGLE n 1.092 0.0100 0.971 0.0163 +HE5 C40 H403 SINGLE n 1.092 0.0100 0.971 0.0163 +HE5 CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +HE5 CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +HE5 CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +HE5 CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +HE5 CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +HE5 CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +HE5 CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +HE5 CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +HE5 CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +HE5 C2B H2B1 SINGLE n 1.085 0.0150 0.952 0.0200 +HE5 CAB HAB1 SINGLE n 1.092 0.0100 0.971 0.0135 +HE5 CAB HAB2 SINGLE n 1.092 0.0100 0.971 0.0135 +HE5 CAB HAB3 SINGLE n 1.092 0.0100 0.971 0.0135 +HE5 CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +HE5 C2C H2C SINGLE n 1.085 0.0150 0.952 0.0200 +HE5 CAC HAC1 SINGLE n 1.092 0.0100 0.971 0.0135 +HE5 CAC HAC2 SINGLE n 1.092 0.0100 0.971 0.0135 +HE5 CAC HAC3 SINGLE n 1.092 0.0100 0.971 0.0135 +HE5 CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +HE5 CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +HE5 CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +HE5 CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +HE5 CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +HE5 CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +HE5 CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +HE5 CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 +HE5 C41 H411 SINGLE n 1.092 0.0100 0.971 0.0163 +HE5 C41 H412 SINGLE n 1.092 0.0100 0.971 0.0163 +HE5 C41 H413 SINGLE n 1.092 0.0100 0.971 0.0163 loop_ _chem_comp_angle.comp_id @@ -284,158 +359,152 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HE5 O1D CGD O2D 119.000 3.000 -HE5 O1D CGD CBD 120.500 3.000 -HE5 O2D CGD CBD 120.000 3.000 -HE5 CGD O2D C41 120.000 3.000 -HE5 O2D C41 H413 109.470 3.000 -HE5 O2D C41 H412 109.470 3.000 -HE5 O2D C41 H411 109.470 3.000 -HE5 H413 C41 H412 109.470 3.000 -HE5 H413 C41 H411 109.470 3.000 -HE5 H412 C41 H411 109.470 3.000 -HE5 CGD CBD HBD1 109.470 3.000 -HE5 CGD CBD HBD2 109.470 3.000 -HE5 CGD CBD CAD 109.470 3.000 -HE5 HBD1 CBD HBD2 107.900 3.000 -HE5 HBD1 CBD CAD 109.470 3.000 -HE5 HBD2 CBD CAD 109.470 3.000 -HE5 CBD CAD HAD1 109.470 3.000 -HE5 CBD CAD HAD2 109.470 3.000 -HE5 CBD CAD C3D 109.470 3.000 -HE5 HAD1 CAD HAD2 107.900 3.000 -HE5 HAD1 CAD C3D 109.470 3.000 -HE5 HAD2 CAD C3D 109.470 3.000 -HE5 CAD C3D C4D 126.000 3.000 -HE5 CAD C3D C2D 126.000 3.000 -HE5 C4D C3D C2D 108.000 3.000 -HE5 C3D C4D CHA 117.000 3.000 -HE5 C3D C4D ND 108.000 3.000 -HE5 CHA C4D ND 108.000 3.000 -HE5 C4D CHA HHA 120.000 3.000 -HE5 C4D CHA C1A 120.000 3.000 -HE5 HHA CHA C1A 120.000 3.000 -HE5 C3D C2D CMD 126.000 3.000 -HE5 C3D C2D C1D 108.000 3.000 -HE5 CMD C2D C1D 126.000 3.000 -HE5 C2D CMD HMD3 109.470 3.000 -HE5 C2D CMD HMD2 109.470 3.000 -HE5 C2D CMD HMD1 109.470 3.000 -HE5 HMD3 CMD HMD2 109.470 3.000 -HE5 HMD3 CMD HMD1 109.470 3.000 -HE5 HMD2 CMD HMD1 109.470 3.000 -HE5 C2D C1D ND 108.000 3.000 -HE5 C2D C1D CHD 117.000 3.000 -HE5 ND C1D CHD 108.000 3.000 -HE5 C1D ND ZN 108.000 3.000 -HE5 C1D ND C4D 108.000 3.000 -HE5 ZN ND C4D 108.000 3.000 -HE5 C1D CHD HHD 120.000 3.000 -HE5 C1D CHD C4C 120.000 3.000 -HE5 HHD CHD C4C 120.000 3.000 -HE5 CHD C4C C3C 117.000 3.000 -HE5 CHD C4C NC 108.000 3.000 -HE5 C3C C4C NC 108.000 3.000 -HE5 C4C C3C CAC 126.000 3.000 -HE5 C4C C3C C2C 108.000 3.000 -HE5 CAC C3C C2C 108.000 3.000 -HE5 C3C CAC HAC3 109.470 3.000 -HE5 C3C CAC HAC2 109.470 3.000 -HE5 C3C CAC HAC1 109.470 3.000 -HE5 HAC3 CAC HAC2 109.470 3.000 -HE5 HAC3 CAC HAC1 109.470 3.000 -HE5 HAC2 CAC HAC1 109.470 3.000 -HE5 C3C C2C H2C 126.000 3.000 -HE5 C3C C2C C1C 108.000 3.000 -HE5 H2C C2C C1C 126.000 3.000 -HE5 C4C NC ZN 108.000 3.000 -HE5 C4C NC C1C 108.000 3.000 -HE5 ZN NC C1C 108.000 3.000 -HE5 NC ZN NA 180.000 3.000 -HE5 NC ZN NB 90.000 3.000 -HE5 NC ZN ND 90.000 3.000 -HE5 NB ZN ND 180.000 3.000 -HE5 NA ZN NB 90.000 3.000 -HE5 NA ZN ND 90.000 3.000 -HE5 ZN NA C1A 108.000 3.000 -HE5 ZN NA C4A 108.000 3.000 -HE5 C1A NA C4A 108.000 3.000 -HE5 NA C1A C2A 108.000 3.000 -HE5 NA C1A CHA 108.000 3.000 -HE5 C2A C1A CHA 117.000 3.000 -HE5 NC C1C CHC 108.000 3.000 -HE5 NC C1C C2C 108.000 3.000 -HE5 CHC C1C C2C 108.000 3.000 -HE5 C1C CHC HHC 120.000 3.000 -HE5 C1C CHC C4B 120.000 3.000 -HE5 HHC CHC C4B 120.000 3.000 -HE5 CHC C4B C3B 120.000 3.000 -HE5 CHC C4B NB 116.500 3.000 -HE5 C3B C4B NB 116.500 3.000 -HE5 C4B C3B H3B 108.810 3.000 -HE5 C4B C3B CAB 109.470 3.000 -HE5 C4B C3B C2B 109.470 3.000 -HE5 H3B C3B CAB 108.340 3.000 -HE5 H3B C3B C2B 108.340 3.000 -HE5 CAB C3B C2B 111.000 3.000 -HE5 C3B CAB HAB3 109.470 3.000 -HE5 C3B CAB HAB2 109.470 3.000 -HE5 C3B CAB HAB1 109.470 3.000 -HE5 HAB3 CAB HAB2 109.470 3.000 -HE5 HAB3 CAB HAB1 109.470 3.000 -HE5 HAB2 CAB HAB1 109.470 3.000 -HE5 C3B C2B H2B2 109.470 3.000 -HE5 C3B C2B H2B1 109.470 3.000 -HE5 C3B C2B C1B 109.470 3.000 -HE5 H2B2 C2B H2B1 107.900 3.000 -HE5 H2B2 C2B C1B 109.470 3.000 -HE5 H2B1 C2B C1B 109.470 3.000 -HE5 C4B NB C1B 120.000 3.000 -HE5 C4B NB ZN 120.000 3.000 -HE5 C1B NB ZN 120.000 3.000 -HE5 NB C1B CHB 116.500 3.000 -HE5 NB C1B C2B 116.500 3.000 -HE5 CHB C1B C2B 120.000 3.000 -HE5 C1B CHB HHB 120.000 3.000 -HE5 C1B CHB C4A 120.000 3.000 -HE5 HHB CHB C4A 120.000 3.000 -HE5 CHB C4A C3A 117.000 3.000 -HE5 CHB C4A NA 108.000 3.000 -HE5 C3A C4A NA 108.000 3.000 -HE5 C4A C3A CMA 126.000 3.000 -HE5 C4A C3A C2A 108.000 3.000 -HE5 CMA C3A C2A 126.000 3.000 -HE5 C3A CMA HMA3 109.470 3.000 -HE5 C3A CMA HMA2 109.470 3.000 -HE5 C3A CMA HMA1 109.470 3.000 -HE5 HMA3 CMA HMA2 109.470 3.000 -HE5 HMA3 CMA HMA1 109.470 3.000 -HE5 HMA2 CMA HMA1 109.470 3.000 -HE5 C3A C2A CAA 126.000 3.000 -HE5 C3A C2A C1A 108.000 3.000 -HE5 CAA C2A C1A 126.000 3.000 -HE5 C2A CAA HAA1 109.470 3.000 -HE5 C2A CAA HAA2 109.470 3.000 -HE5 C2A CAA CBA 109.470 3.000 -HE5 HAA1 CAA HAA2 107.900 3.000 -HE5 HAA1 CAA CBA 109.470 3.000 -HE5 HAA2 CAA CBA 109.470 3.000 -HE5 CAA CBA HBA1 109.470 3.000 -HE5 CAA CBA HBA2 109.470 3.000 -HE5 CAA CBA CGA 109.470 3.000 -HE5 HBA1 CBA HBA2 107.900 3.000 -HE5 HBA1 CBA CGA 109.470 3.000 -HE5 HBA2 CBA CGA 109.470 3.000 -HE5 CBA CGA O1A 120.500 3.000 -HE5 CBA CGA O2A 120.000 3.000 -HE5 O1A CGA O2A 119.000 3.000 -HE5 CGA O2A C40 120.000 3.000 -HE5 O2A C40 H403 109.470 3.000 -HE5 O2A C40 H402 109.470 3.000 -HE5 O2A C40 H401 109.470 3.000 -HE5 H403 C40 H402 109.470 3.000 -HE5 H403 C40 H401 109.470 3.000 -HE5 H402 C40 H401 109.470 3.000 +HE5 ZN NA C1A 127.3755 5.0 +HE5 ZN NA C4A 127.3755 5.0 +HE5 ZN NB C1B 127.1845 5.0 +HE5 ZN NB C4B 127.1845 5.0 +HE5 ZN ND C1D 127.3755 5.0 +HE5 ZN ND C4D 127.3755 5.0 +HE5 ZN NC C1C 127.1845 5.0 +HE5 ZN NC C4C 127.1845 5.0 +HE5 O1A CGA O2A 123.104 1.50 +HE5 O1A CGA CBA 125.417 1.50 +HE5 O2A CGA CBA 111.475 1.50 +HE5 CGA O2A C40 115.992 2.02 +HE5 O2A C40 H401 109.391 1.50 +HE5 O2A C40 H402 109.391 1.50 +HE5 O2A C40 H403 109.391 1.50 +HE5 H401 C40 H402 109.526 2.98 +HE5 H401 C40 H403 109.526 2.98 +HE5 H402 C40 H403 109.526 2.98 +HE5 CGA CBA CAA 113.785 2.65 +HE5 CGA CBA HBA1 109.053 1.50 +HE5 CGA CBA HBA2 109.053 1.50 +HE5 CAA CBA HBA1 108.790 1.50 +HE5 CAA CBA HBA2 108.790 1.50 +HE5 HBA1 CBA HBA2 107.505 1.50 +HE5 CBA CAA C2A 113.932 3.00 +HE5 CBA CAA HAA1 108.631 1.50 +HE5 CBA CAA HAA2 108.631 1.50 +HE5 C2A CAA HAA1 109.001 1.50 +HE5 C2A CAA HAA2 109.001 1.50 +HE5 HAA1 CAA HAA2 107.419 2.31 +HE5 CAA C2A C1A 125.377 3.00 +HE5 CAA C2A C3A 125.990 1.50 +HE5 C1A C2A C3A 108.632 3.00 +HE5 C2A C1A CHA 128.506 3.00 +HE5 C2A C1A NA 108.743 1.50 +HE5 CHA C1A NA 122.751 3.00 +HE5 C1A CHA C4D 124.237 3.00 +HE5 C1A CHA HHA 117.882 3.00 +HE5 C4D CHA HHA 117.882 3.00 +HE5 C2A C3A C4A 108.632 3.00 +HE5 C2A C3A CMA 124.744 3.00 +HE5 C4A C3A CMA 126.624 1.50 +HE5 C3A CMA HMA1 109.572 1.50 +HE5 C3A CMA HMA2 109.572 1.50 +HE5 C3A CMA HMA3 109.572 1.50 +HE5 HMA1 CMA HMA2 109.322 1.87 +HE5 HMA1 CMA HMA3 109.322 1.87 +HE5 HMA2 CMA HMA3 109.322 1.87 +HE5 C3A C4A NA 108.743 1.50 +HE5 C3A C4A CHB 128.506 3.00 +HE5 NA C4A CHB 122.751 3.00 +HE5 C1A NA C4A 105.249 3.00 +HE5 C4A CHB C1B 124.237 3.00 +HE5 C4A CHB HHB 117.882 3.00 +HE5 C1B CHB HHB 117.882 3.00 +HE5 CHB C1B NB 122.264 3.00 +HE5 CHB C1B C2B 128.453 3.00 +HE5 NB C1B C2B 109.282 2.03 +HE5 C1B C2B C3B 107.359 3.00 +HE5 C1B C2B H2B1 127.148 1.50 +HE5 C3B C2B H2B1 125.493 1.50 +HE5 C2B C3B C4B 108.602 3.00 +HE5 C2B C3B CAB 123.836 3.00 +HE5 C4B C3B CAB 127.562 1.50 +HE5 C3B CAB HAB1 109.464 1.50 +HE5 C3B CAB HAB2 109.464 1.50 +HE5 C3B CAB HAB3 109.464 1.50 +HE5 HAB1 CAB HAB2 109.322 1.87 +HE5 HAB1 CAB HAB3 109.322 1.87 +HE5 HAB2 CAB HAB3 109.322 1.87 +HE5 C1B NB C4B 105.631 3.00 +HE5 C1D ND C4D 105.249 3.00 +HE5 CHA C4D ND 122.751 3.00 +HE5 CHA C4D C3D 128.506 3.00 +HE5 ND C4D C3D 108.743 1.50 +HE5 C3B C4B NB 109.126 1.50 +HE5 C3B C4B CHC 128.314 3.00 +HE5 NB C4B CHC 122.560 3.00 +HE5 C4B CHC C1C 124.237 3.00 +HE5 C4B CHC HHC 117.882 3.00 +HE5 C1C CHC HHC 117.882 3.00 +HE5 CHC C1C C2C 128.453 3.00 +HE5 CHC C1C NC 122.264 3.00 +HE5 C2C C1C NC 109.282 2.03 +HE5 C1C C2C C3C 107.359 3.00 +HE5 C1C C2C H2C 127.148 1.50 +HE5 C3C C2C H2C 125.493 1.50 +HE5 C2C C3C CAC 123.836 3.00 +HE5 C2C C3C C4C 108.602 3.00 +HE5 CAC C3C C4C 127.562 1.50 +HE5 C3C CAC HAC1 109.464 1.50 +HE5 C3C CAC HAC2 109.464 1.50 +HE5 C3C CAC HAC3 109.464 1.50 +HE5 HAC1 CAC HAC2 109.322 1.87 +HE5 HAC1 CAC HAC3 109.322 1.87 +HE5 HAC2 CAC HAC3 109.322 1.87 +HE5 C1C NC C4C 105.631 3.00 +HE5 C3C C4C NC 109.126 1.50 +HE5 C3C C4C CHD 128.314 3.00 +HE5 NC C4C CHD 122.560 3.00 +HE5 C4C CHD C1D 124.237 3.00 +HE5 C4C CHD HHD 117.882 3.00 +HE5 C1D CHD HHD 117.882 3.00 +HE5 ND C1D CHD 122.751 3.00 +HE5 ND C1D C2D 108.743 1.50 +HE5 CHD C1D C2D 128.506 3.00 +HE5 C1D C2D CMD 126.624 1.50 +HE5 C1D C2D C3D 108.632 3.00 +HE5 CMD C2D C3D 124.744 3.00 +HE5 C2D CMD HMD1 109.572 1.50 +HE5 C2D CMD HMD2 109.572 1.50 +HE5 C2D CMD HMD3 109.572 1.50 +HE5 HMD1 CMD HMD2 109.322 1.87 +HE5 HMD1 CMD HMD3 109.322 1.87 +HE5 HMD2 CMD HMD3 109.322 1.87 +HE5 C4D C3D C2D 108.632 3.00 +HE5 C4D C3D CAD 125.377 3.00 +HE5 C2D C3D CAD 125.990 1.50 +HE5 C3D CAD CBD 113.932 3.00 +HE5 C3D CAD HAD1 109.001 1.50 +HE5 C3D CAD HAD2 109.001 1.50 +HE5 CBD CAD HAD1 108.631 1.50 +HE5 CBD CAD HAD2 108.631 1.50 +HE5 HAD1 CAD HAD2 107.419 2.31 +HE5 CAD CBD CGD 113.785 2.65 +HE5 CAD CBD HBD1 108.790 1.50 +HE5 CAD CBD HBD2 108.790 1.50 +HE5 CGD CBD HBD1 109.053 1.50 +HE5 CGD CBD HBD2 109.053 1.50 +HE5 HBD1 CBD HBD2 107.505 1.50 +HE5 CBD CGD O1D 125.419 1.50 +HE5 CBD CGD O2D 111.475 1.50 +HE5 O1D CGD O2D 123.102 1.50 +HE5 CGD O2D C41 115.992 2.02 +HE5 O2D C41 H411 109.391 1.50 +HE5 O2D C41 H412 109.391 1.50 +HE5 O2D C41 H413 109.391 1.50 +HE5 H411 C41 H412 109.526 2.98 +HE5 H411 C41 H413 109.526 2.98 +HE5 H412 C41 H413 109.526 2.98 +HE5 ND ZN NB 159.23 7.01 +HE5 ND ZN NC 88.06 3.41 +HE5 ND ZN NA 88.06 3.41 +HE5 NB ZN NC 88.06 3.41 +HE5 NB ZN NA 88.06 3.41 +HE5 NC ZN NA 159.23 7.01 loop_ _chem_comp_tor.comp_id @@ -447,140 +516,164 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HE5 var_1 O1D CGD O2D C41 88.442 20.000 1 -HE5 var_2 CGD O2D C41 H411 59.327 20.000 1 -HE5 var_3 O1D CGD CBD CAD 60.267 20.000 3 -HE5 var_4 CGD CBD CAD C3D 114.638 20.000 3 -HE5 var_5 CBD CAD C3D C2D -102.554 20.000 2 -HE5 CONST_1 CAD C3D C4D CHA 0.000 0.000 0 -HE5 var_6 C3D C4D CHA C1A 180.000 20.000 1 -HE5 CONST_2 CAD C3D C2D C1D 180.000 0.000 0 -HE5 var_7 C3D C2D CMD HMD1 80.305 20.000 1 -HE5 CONST_3 C3D C2D C1D CHD 180.000 0.000 0 -HE5 CONST_4 C2D C1D ND ZN 180.000 0.000 0 -HE5 CONST_5 C1D ND C4D C3D 0.000 0.000 0 -HE5 var_8 C2D C1D CHD C4C 180.000 20.000 1 -HE5 var_9 C1D CHD C4C NC 0.000 20.000 1 -HE5 CONST_6 CHD C4C C3C C2C 180.000 0.000 0 -HE5 var_10 C4C C3C CAC HAC1 84.910 20.000 1 -HE5 CONST_7 C4C C3C C2C C1C 0.000 0.000 0 -HE5 CONST_8 CHD C4C NC C1C 180.000 0.000 0 -HE5 var_11 C1C NC ZN NB 0.000 20.000 1 -HE5 var_12 C1D ND ZN NC 0.000 20.000 1 -HE5 var_13 C4A NA ZN NB 0.000 20.000 1 -HE5 CONST_9 ZN NA C1A C2A 180.000 0.000 0 -HE5 var_14 NA C1A CHA C4D 0.000 20.000 1 -HE5 CONST_10 C4C NC C1C CHC 180.000 0.000 0 -HE5 CONST_11 NC C1C C2C C3C 0.000 0.000 0 -HE5 var_15 NC C1C CHC C4B 0.000 20.000 1 -HE5 var_16 C1C CHC C4B NB 0.000 20.000 1 -HE5 var_17 CHC C4B C3B C2B 180.000 20.000 3 -HE5 var_18 C4B C3B CAB HAB1 145.105 20.000 3 -HE5 var_19 C4B C3B C2B C1B 0.000 20.000 3 -HE5 CONST_12 CHC C4B NB C1B 180.000 0.000 0 -HE5 var_20 C4B NB ZN NC 0.000 20.000 1 -HE5 CONST_13 C4B NB C1B CHB 180.000 0.000 0 -HE5 var_21 NB C1B C2B C3B 0.000 20.000 3 -HE5 var_22 NB C1B CHB C4A 0.000 20.000 1 -HE5 var_23 C1B CHB C4A C3A 180.000 20.000 1 -HE5 CONST_14 CHB C4A NA ZN 0.000 0.000 0 -HE5 CONST_15 CHB C4A C3A C2A 180.000 0.000 0 -HE5 var_24 C4A C3A CMA HMA1 -78.801 20.000 1 -HE5 CONST_16 C4A C3A C2A CAA 180.000 0.000 0 -HE5 CONST_17 C3A C2A C1A NA 0.000 0.000 0 -HE5 var_25 C3A C2A CAA CBA -41.784 20.000 2 -HE5 var_26 C2A CAA CBA CGA -53.620 20.000 3 -HE5 var_27 CAA CBA CGA O2A 137.770 20.000 3 -HE5 var_28 CBA CGA O2A C40 74.850 20.000 1 -HE5 var_29 CGA O2A C40 H401 68.528 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -HE5 chir_01 C3B C2B CAB C4B positiv -HE5 chir_02 ZN NC NA NB cross2 +HE5 const_0 CHB C4A NA C1A 180.000 0.0 1 +HE5 sp2_sp2_1 C3A C4A CHB C1B 180.000 5.0 2 +HE5 sp2_sp2_2 NB C1B CHB C4A 0.000 5.0 2 +HE5 const_1 CHB C1B C2B C3B 180.000 0.0 1 +HE5 const_2 CHB C1B NB C4B 180.000 0.0 1 +HE5 const_3 C1B C2B C3B CAB 180.000 0.0 1 +HE5 sp2_sp3_1 C2B C3B CAB HAB1 150.000 20.0 6 +HE5 const_4 CAB C3B C4B CHC 0.000 0.0 1 +HE5 const_5 CHC C4B NB C1B 180.000 0.0 1 +HE5 const_6 CHA C4D ND C1D 180.000 0.0 1 +HE5 const_7 CHD C1D ND C4D 180.000 0.0 1 +HE5 sp2_sp2_3 O1A CGA O2A C40 180.000 5.0 2 +HE5 sp2_sp3_2 O1A CGA CBA CAA 120.000 20.0 6 +HE5 const_8 CAD C3D C4D CHA 0.000 0.0 1 +HE5 sp2_sp2_4 C3B C4B CHC C1C 180.000 5.0 2 +HE5 sp2_sp2_5 C2C C1C CHC C4B 180.000 5.0 2 +HE5 const_9 CHC C1C C2C C3C 180.000 0.0 1 +HE5 const_10 CHC C1C NC C4C 180.000 0.0 1 +HE5 const_11 C1C C2C C3C CAC 180.000 0.0 1 +HE5 sp2_sp3_3 C2C C3C CAC HAC1 150.000 20.0 6 +HE5 const_12 CAC C3C C4C CHD 0.000 0.0 1 +HE5 const_13 CHD C4C NC C1C 180.000 0.0 1 +HE5 sp2_sp2_6 C3C C4C CHD C1D 180.000 5.0 2 +HE5 sp2_sp2_7 ND C1D CHD C4C 0.000 5.0 2 +HE5 sp2_sp3_4 H401 C40 O2A CGA -60.000 20.0 3 +HE5 const_14 CHD C1D C2D CMD 0.000 0.0 1 +HE5 sp2_sp3_5 C1D C2D CMD HMD1 150.000 20.0 6 +HE5 const_15 CMD C2D C3D CAD 0.000 0.0 1 +HE5 sp2_sp3_6 C4D C3D CAD CBD -90.000 20.0 6 +HE5 sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 +HE5 sp2_sp3_7 O1D CGD CBD CAD 120.000 20.0 6 +HE5 sp2_sp2_8 CBD CGD O2D C41 180.000 5.0 2 +HE5 sp2_sp3_8 H411 C41 O2D CGD -60.000 20.0 3 +HE5 sp3_sp3_2 C2A CAA CBA CGA 180.000 10.0 3 +HE5 sp2_sp3_9 C1A C2A CAA CBA -90.000 20.0 6 +HE5 const_16 CHA C1A C2A CAA 0.000 0.0 1 +HE5 const_17 CAA C2A C3A CMA 0.000 0.0 1 +HE5 const_18 CHA C1A NA C4A 180.000 0.0 1 +HE5 sp2_sp2_9 C2A C1A CHA C4D 180.000 5.0 2 +HE5 sp2_sp2_10 ND C4D CHA C1A 0.000 5.0 2 +HE5 sp2_sp3_10 C2A C3A CMA HMA1 150.000 20.0 6 +HE5 const_19 CMA C3A C4A CHB 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HE5 plan-1 CGA 0.020 -HE5 plan-1 O1A 0.020 -HE5 plan-1 O2A 0.020 -HE5 plan-1 CBA 0.020 -HE5 plan-2 C2A 0.020 -HE5 plan-2 CAA 0.020 -HE5 plan-2 C1A 0.020 -HE5 plan-2 C3A 0.020 -HE5 plan-2 C4A 0.020 -HE5 plan-2 NA 0.020 -HE5 plan-2 CHA 0.020 -HE5 plan-2 CMA 0.020 -HE5 plan-2 CHB 0.020 -HE5 plan-2 ZN 0.020 -HE5 plan-2 HHA 0.020 -HE5 plan-2 HHB 0.020 -HE5 plan-3 CHA 0.020 -HE5 plan-3 C1A 0.020 -HE5 plan-3 C4D 0.020 -HE5 plan-3 HHA 0.020 -HE5 plan-4 CHB 0.020 -HE5 plan-4 C4A 0.020 -HE5 plan-4 C1B 0.020 -HE5 plan-4 HHB 0.020 -HE5 plan-5 C1B 0.020 -HE5 plan-5 CHB 0.020 -HE5 plan-5 C2B 0.020 -HE5 plan-5 NB 0.020 -HE5 plan-5 HHB 0.020 -HE5 plan-6 NB 0.020 -HE5 plan-6 C1B 0.020 -HE5 plan-6 ZN 0.020 -HE5 plan-6 C4B 0.020 -HE5 plan-7 ND 0.020 -HE5 plan-7 ZN 0.020 -HE5 plan-7 C4D 0.020 -HE5 plan-7 C1D 0.020 -HE5 plan-7 C2D 0.020 -HE5 plan-7 C3D 0.020 -HE5 plan-7 CHA 0.020 -HE5 plan-7 CHD 0.020 -HE5 plan-7 CMD 0.020 -HE5 plan-7 CAD 0.020 -HE5 plan-7 HHA 0.020 -HE5 plan-7 HHD 0.020 -HE5 plan-8 C4B 0.020 -HE5 plan-8 C3B 0.020 -HE5 plan-8 NB 0.020 -HE5 plan-8 CHC 0.020 -HE5 plan-8 HHC 0.020 -HE5 plan-9 CHC 0.020 -HE5 plan-9 C4B 0.020 -HE5 plan-9 C1C 0.020 -HE5 plan-9 HHC 0.020 -HE5 plan-10 C1C 0.020 -HE5 plan-10 CHC 0.020 -HE5 plan-10 C2C 0.020 -HE5 plan-10 NC 0.020 -HE5 plan-10 C3C 0.020 -HE5 plan-10 C4C 0.020 -HE5 plan-10 H2C 0.020 -HE5 plan-10 CAC 0.020 -HE5 plan-10 ZN 0.020 -HE5 plan-10 CHD 0.020 -HE5 plan-10 HHC 0.020 -HE5 plan-10 HHD 0.020 -HE5 plan-11 CHD 0.020 -HE5 plan-11 C4C 0.020 -HE5 plan-11 C1D 0.020 -HE5 plan-11 HHD 0.020 -HE5 plan-12 CGD 0.020 -HE5 plan-12 CBD 0.020 -HE5 plan-12 O1D 0.020 -HE5 plan-12 O2D 0.020 +HE5 plan-11 ZN 0.060 +HE5 plan-11 NA 0.060 +HE5 plan-11 C1A 0.060 +HE5 plan-11 C4A 0.060 +HE5 plan-12 ZN 0.060 +HE5 plan-12 NB 0.060 +HE5 plan-12 C1B 0.060 +HE5 plan-12 C4B 0.060 +HE5 plan-13 ZN 0.060 +HE5 plan-13 ND 0.060 +HE5 plan-13 C1D 0.060 +HE5 plan-13 C4D 0.060 +HE5 plan-14 ZN 0.060 +HE5 plan-14 NC 0.060 +HE5 plan-14 C1C 0.060 +HE5 plan-14 C4C 0.060 +HE5 plan-1 C1A 0.020 +HE5 plan-1 C2A 0.020 +HE5 plan-1 C3A 0.020 +HE5 plan-1 C4A 0.020 +HE5 plan-1 CAA 0.020 +HE5 plan-1 CHA 0.020 +HE5 plan-1 CHB 0.020 +HE5 plan-1 CMA 0.020 +HE5 plan-1 NA 0.020 +HE5 plan-2 C1B 0.020 +HE5 plan-2 C2B 0.020 +HE5 plan-2 C3B 0.020 +HE5 plan-2 C4B 0.020 +HE5 plan-2 CAB 0.020 +HE5 plan-2 CHB 0.020 +HE5 plan-2 CHC 0.020 +HE5 plan-2 H2B1 0.020 +HE5 plan-2 NB 0.020 +HE5 plan-3 C1D 0.020 +HE5 plan-3 C2D 0.020 +HE5 plan-3 C3D 0.020 +HE5 plan-3 C4D 0.020 +HE5 plan-3 CAD 0.020 +HE5 plan-3 CHA 0.020 +HE5 plan-3 CHD 0.020 +HE5 plan-3 CMD 0.020 +HE5 plan-3 ND 0.020 +HE5 plan-4 C1C 0.020 +HE5 plan-4 C2C 0.020 +HE5 plan-4 C3C 0.020 +HE5 plan-4 C4C 0.020 +HE5 plan-4 CAC 0.020 +HE5 plan-4 CHC 0.020 +HE5 plan-4 CHD 0.020 +HE5 plan-4 H2C 0.020 +HE5 plan-4 NC 0.020 +HE5 plan-5 CBA 0.020 +HE5 plan-5 CGA 0.020 +HE5 plan-5 O1A 0.020 +HE5 plan-5 O2A 0.020 +HE5 plan-6 C1A 0.020 +HE5 plan-6 C4D 0.020 +HE5 plan-6 CHA 0.020 +HE5 plan-6 HHA 0.020 +HE5 plan-7 C1B 0.020 +HE5 plan-7 C4A 0.020 +HE5 plan-7 CHB 0.020 +HE5 plan-7 HHB 0.020 +HE5 plan-8 C1C 0.020 +HE5 plan-8 C4B 0.020 +HE5 plan-8 CHC 0.020 +HE5 plan-8 HHC 0.020 +HE5 plan-9 C1D 0.020 +HE5 plan-9 C4C 0.020 +HE5 plan-9 CHD 0.020 +HE5 plan-9 HHD 0.020 +HE5 plan-10 CBD 0.020 +HE5 plan-10 CGD 0.020 +HE5 plan-10 O1D 0.020 +HE5 plan-10 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HE5 ring-1 C2A YES +HE5 ring-1 C1A YES +HE5 ring-1 C3A YES +HE5 ring-1 C4A YES +HE5 ring-1 NA YES +HE5 ring-2 C1B YES +HE5 ring-2 C2B YES +HE5 ring-2 C3B YES +HE5 ring-2 NB YES +HE5 ring-2 C4B YES +HE5 ring-3 ND YES +HE5 ring-3 C4D YES +HE5 ring-3 C1D YES +HE5 ring-3 C2D YES +HE5 ring-3 C3D YES +HE5 ring-4 C1C YES +HE5 ring-4 C2C YES +HE5 ring-4 C3C YES +HE5 ring-4 NC YES +HE5 ring-4 C4C YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HE5 acedrg 311 'dictionary generator' +HE5 'acedrg_database' 12 'data source' +HE5 rdkit 2019.09.1 'Chemoinformatics tool' +HE5 servalcat 0.4.93 'optimization tool' +HE5 metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HE6.cif b/h/HE6.cif index e6dcc0d99..4d9db6fa6 100644 --- a/h/HE6.cif +++ b/h/HE6.cif @@ -7,77 +7,78 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HE6 HE6 '6,7-DICARBOXYL-1,2,3,4,5,8-HEXAMETHY' NON-POLYMER 59 37 . +HE6 HE6 6,7-DICARBOXYL-1,2,3,4,5,8-HEXAMETHYLHEMIN NON-POLYMER 58 36 . data_comp_HE6 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HE6 O2D O OC -0.500 0.000 0.000 0.000 -HE6 CAD C C 0.000 0.186 -0.141 1.229 -HE6 O1D O OC -0.500 1.325 0.039 1.713 -HE6 C2D C CR5 0.000 -0.773 -1.043 2.014 -HE6 C1D C CR5 0.000 -0.511 -1.717 3.146 -HE6 CHD C C1 0.000 0.706 -1.805 3.778 -HE6 HHD H H 0.000 1.521 -1.248 3.347 -HE6 C4A C CR5 0.000 0.981 -2.535 4.906 -HE6 C3A C CR5 0.000 2.202 -2.590 5.501 -HE6 CAA C C 0.000 3.469 -1.845 5.050 -HE6 O2A O OC -0.500 3.663 -1.648 3.830 -HE6 O1A O OC -0.500 3.939 -1.080 5.922 -HE6 C2A C CR5 0.000 2.074 -3.355 6.624 -HE6 CMA C CH3 0.000 3.127 -3.539 7.694 -HE6 HMA3 H H 0.000 2.819 -3.049 8.582 -HE6 HMA2 H H 0.000 3.258 -4.572 7.888 -HE6 HMA1 H H 0.000 4.044 -3.123 7.363 -HE6 C1A C CR5 0.000 0.784 -3.767 6.710 -HE6 NA N NR5 0.000 0.067 -3.292 5.630 -HE6 ND N NR5 0.000 -1.633 -2.409 3.574 -HE6 FE FE FE 0.000 -1.804 -3.575 5.169 -HE6 NB N NR5 0.000 -1.930 -4.805 6.656 -HE6 C4B C CR5 0.000 -1.486 -6.102 6.730 -HE6 C3B C CR5 0.000 -1.664 -6.579 7.967 -HE6 CNB C CH3 0.000 -1.406 -8.005 8.436 -HE6 HNB3 H H 0.000 -2.015 -8.677 7.886 -HE6 HNB2 H H 0.000 -0.386 -8.252 8.283 -HE6 HNB1 H H 0.000 -1.636 -8.089 9.467 -HE6 C2B C CR5 0.000 -2.235 -5.608 8.706 -HE6 CMB C CH3 0.000 -2.766 -5.812 10.112 -HE6 HMB3 H H 0.000 -2.361 -5.074 10.756 -HE6 HMB2 H H 0.000 -3.823 -5.733 10.108 -HE6 HMB1 H H 0.000 -2.488 -6.773 10.461 -HE6 C1B C CR5 0.000 -2.385 -4.512 7.933 -HE6 CHA C C1 0.000 -1.019 -6.851 5.696 -HE6 HHA H H 0.000 -1.107 -7.710 5.052 -HE6 C3D C CR5 0.000 -2.082 -1.216 1.741 -HE6 CMD C CH3 0.000 -2.923 -0.506 0.683 -HE6 HMD3 H H 0.000 -3.403 -1.223 0.066 -HE6 HMD2 H H 0.000 -3.657 0.097 1.155 -HE6 HMD1 H H 0.000 -2.300 0.109 0.084 -HE6 C4D C CR5 0.000 -2.596 -2.064 2.647 -HE6 CHC C C1 0.000 -3.867 -2.596 2.590 -HE6 HHC H H 0.000 -4.526 -2.262 1.807 -HE6 C1C C CR5 0.000 -4.332 -3.527 3.478 -HE6 C2C C CR5 0.000 -5.469 -4.240 3.311 -HE6 CMC C CH3 0.000 -6.415 -4.191 2.098 -HE6 HMC3 H H 0.000 -6.793 -3.207 1.975 -HE6 HMC2 H H 0.000 -5.889 -4.472 1.219 -HE6 HMC1 H H 0.000 -7.226 -4.859 2.246 -HE6 C3C C CR5 0.000 -5.595 -5.027 4.390 -HE6 CNC C CH3 0.000 -6.806 -5.865 4.714 -HE6 HNC3 H H 0.000 -6.514 -6.877 4.832 -HE6 HNC2 H H 0.000 -7.246 -5.518 5.613 -HE6 HNC1 H H 0.000 -7.509 -5.791 3.926 -HE6 C4C C CR5 0.000 -4.509 -4.890 5.168 -HE6 NC N NT 0.000 -3.673 -3.937 4.616 -HE6 CHB C C1 0.000 -4.209 -5.659 6.289 -HE6 HHB H H 0.000 -4.659 -6.618 6.483 +HE6 FE FE FE FE 2.00 24.978 24.720 5.958 +HE6 NA NA N NRD5 -1 25.865 26.464 6.547 +HE6 NB NB N NRD5 1 25.738 23.781 7.605 +HE6 NC NC N NRD5 -1 24.038 22.990 5.410 +HE6 ND ND N NRD5 1 24.160 25.674 4.348 +HE6 C1A C1A C CR5 0 26.796 26.616 7.528 +HE6 CHA CHA C C1 0 27.228 25.553 8.325 +HE6 C4D C4D C CR5 0 23.515 25.092 3.302 +HE6 C1B C1B C CR5 0 25.411 22.537 8.064 +HE6 CHB CHB C C1 0 24.499 21.705 7.413 +HE6 C4A C4A C CR5 0 25.667 27.733 6.010 +HE6 C1C C1C C CR5 0 23.420 22.747 4.217 +HE6 CHC CHC C C1 0 23.285 23.718 3.224 +HE6 C4B C4B C CR5 0 26.690 24.272 8.451 +HE6 C1D C1D C CR5 0 24.130 27.043 4.101 +HE6 CHD CHD C C1 0 24.779 27.958 4.945 +HE6 C4C C4C C CR5 0 23.934 21.844 6.145 +HE6 C2A C2A C CR5 0 27.168 27.956 7.639 +HE6 CMA CMA C CH3 0 28.160 28.533 8.614 +HE6 C3A C3A C CR5 0 26.433 28.694 6.677 +HE6 CAA CAA C C 0 26.554 30.157 6.389 +HE6 O1A O1A O O 0 26.919 30.938 7.298 +HE6 O2A O2A O OC -1 26.372 30.563 5.219 +HE6 C2B C2B C CR5 0 26.163 22.249 9.175 +HE6 CMB CMB C CH3 0 26.152 20.994 10.010 +HE6 C3B C3B C CR5 0 26.942 23.351 9.437 +HE6 CNB CNB C CH3 0 27.906 23.458 10.590 +HE6 C2C C2C C CR5 0 22.929 21.465 4.211 +HE6 CMC CMC C CH3 0 22.162 20.765 3.118 +HE6 C3C C3C C CR5 0 23.266 20.893 5.414 +HE6 CNC CNC C CH3 0 22.934 19.477 5.808 +HE6 C2D C2D C CR5 0 23.516 27.323 2.875 +HE6 CMD CMD C CH3 0 22.296 25.821 1.139 +HE6 C3D C3D C CR5 0 23.069 26.062 2.408 +HE6 CAD CAD C C 0 23.237 28.641 2.225 +HE6 O1D O1D O O 0 23.177 29.673 2.931 +HE6 O2D O2D O OC -1 23.175 28.706 0.975 +HE6 HHA HHA H H 0 28.032 25.700 8.802 +HE6 HHB HHB H H 0 24.175 20.979 7.926 +HE6 HHC HHC H H 0 23.067 23.393 2.362 +HE6 HHD HHD H H 0 24.552 28.864 4.805 +HE6 HMA1 HMA1 H H 0 28.660 29.247 8.187 +HE6 HMA2 HMA2 H H 0 28.783 27.850 8.904 +HE6 HMA3 HMA3 H H 0 27.689 28.888 9.385 +HE6 HMB1 HMB1 H H 0 27.054 20.642 10.086 +HE6 HMB2 HMB2 H H 0 25.588 20.321 9.601 +HE6 HMB3 HMB3 H H 0 25.811 21.197 10.896 +HE6 HNB1 HNB1 H H 0 27.442 23.284 11.425 +HE6 HNB2 HNB2 H H 0 28.292 24.347 10.628 +HE6 HNB3 HNB3 H H 0 28.619 22.808 10.479 +HE6 HMC1 HMC1 H H 0 22.630 19.954 2.857 +HE6 HMC2 HMC2 H H 0 22.074 21.340 2.343 +HE6 HMC3 HMC3 H H 0 21.276 20.533 3.441 +HE6 HNC1 HNC1 H H 0 21.974 19.338 5.756 +HE6 HNC2 HNC2 H H 0 23.228 19.299 6.714 +HE6 HNC3 HNC3 H H 0 23.379 18.859 5.205 +HE6 HMD1 HMD1 H H 0 21.675 26.552 0.990 +HE6 HMD2 HMD2 H H 0 21.792 24.995 1.206 +HE6 HMD3 HMD3 H H 0 22.910 25.764 0.390 loop_ _chem_comp_tree.comp_id @@ -85,149 +86,213 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HE6 O2D n/a CAD START -HE6 CAD O2D C2D . -HE6 O1D CAD . . -HE6 C2D CAD C3D . -HE6 C1D C2D ND . -HE6 CHD C1D C4A . -HE6 HHD CHD . . -HE6 C4A CHD NA . -HE6 C3A C4A C2A . -HE6 CAA C3A O1A . -HE6 O2A CAA . . -HE6 O1A CAA . . -HE6 C2A C3A C1A . -HE6 CMA C2A HMA1 . -HE6 HMA3 CMA . . -HE6 HMA2 CMA . . -HE6 HMA1 CMA . . -HE6 C1A C2A . . -HE6 NA C4A . . -HE6 ND C1D FE . -HE6 FE ND NB . -HE6 NB FE C4B . -HE6 C4B NB CHA . -HE6 C3B C4B C2B . -HE6 CNB C3B HNB1 . -HE6 HNB3 CNB . . -HE6 HNB2 CNB . . -HE6 HNB1 CNB . . -HE6 C2B C3B C1B . -HE6 CMB C2B HMB1 . -HE6 HMB3 CMB . . -HE6 HMB2 CMB . . -HE6 HMB1 CMB . . -HE6 C1B C2B . . -HE6 CHA C4B HHA . -HE6 HHA CHA . . -HE6 C3D C2D C4D . -HE6 CMD C3D HMD1 . -HE6 HMD3 CMD . . -HE6 HMD2 CMD . . -HE6 HMD1 CMD . . -HE6 C4D C3D CHC . -HE6 CHC C4D C1C . -HE6 HHC CHC . . -HE6 C1C CHC C2C . -HE6 C2C C1C C3C . -HE6 CMC C2C HMC1 . -HE6 HMC3 CMC . . -HE6 HMC2 CMC . . -HE6 HMC1 CMC . . -HE6 C3C C2C C4C . -HE6 CNC C3C HNC1 . -HE6 HNC3 CNC . . -HE6 HNC2 CNC . . -HE6 HNC1 CNC . . -HE6 C4C C3C CHB . -HE6 NC C4C . . -HE6 CHB C4C HHB . -HE6 HHB CHB . END -HE6 FE NA . ADD -HE6 FE NC . ADD -HE6 NA C1A . ADD -HE6 NB C1B . ADD -HE6 NC C1C . ADD -HE6 ND C4D . ADD -HE6 C1A CHA . ADD -HE6 C1B CHB . ADD +HE6 O2D n/a CAD START +HE6 CAD O2D C2D . +HE6 O1D CAD . . +HE6 C2D CAD C3D . +HE6 C1D C2D ND . +HE6 CHD C1D C4A . +HE6 HHD CHD . . +HE6 C4A CHD NA . +HE6 C3A C4A C2A . +HE6 CAA C3A O1A . +HE6 O2A CAA . . +HE6 O1A CAA . . +HE6 C2A C3A C1A . +HE6 CMA C2A HMA1 . +HE6 HMA3 CMA . . +HE6 HMA2 CMA . . +HE6 HMA1 CMA . . +HE6 C1A C2A . . +HE6 NA C4A . . +HE6 ND C1D FE . +HE6 FE ND NB . +HE6 NB FE C4B . +HE6 C4B NB CHA . +HE6 C3B C4B C2B . +HE6 CNB C3B HNB1 . +HE6 HNB3 CNB . . +HE6 HNB2 CNB . . +HE6 HNB1 CNB . . +HE6 C2B C3B C1B . +HE6 CMB C2B HMB1 . +HE6 HMB3 CMB . . +HE6 HMB2 CMB . . +HE6 HMB1 CMB . . +HE6 C1B C2B . . +HE6 CHA C4B HHA . +HE6 HHA CHA . . +HE6 C3D C2D C4D . +HE6 CMD C3D HMD1 . +HE6 HMD3 CMD . . +HE6 HMD2 CMD . . +HE6 HMD1 CMD . . +HE6 C4D C3D CHC . +HE6 CHC C4D C1C . +HE6 HHC CHC . . +HE6 C1C CHC C2C . +HE6 C2C C1C C3C . +HE6 CMC C2C HMC1 . +HE6 HMC3 CMC . . +HE6 HMC2 CMC . . +HE6 HMC1 CMC . . +HE6 C3C C2C C4C . +HE6 CNC C3C HNC1 . +HE6 HNC3 CNC . . +HE6 HNC2 CNC . . +HE6 HNC1 CNC . . +HE6 C4C C3C CHB . +HE6 NC C4C . . +HE6 CHB C4C HHB . +HE6 HHB CHB . END +HE6 FE NA . ADD +HE6 FE NC . ADD +HE6 NA C1A . ADD +HE6 NB C1B . ADD +HE6 NC C1C . ADD +HE6 ND C4D . ADD +HE6 C1A CHA . ADD +HE6 C1B CHB . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HE6 NA N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HE6 NB N[5a](C[5a]C[5a]C)2{2|C<4>} +HE6 NC N[5a](C[5a]C[5a]C)2{2|C<4>} +HE6 ND N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HE6 C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HE6 CHA C(C[5a]C[5a]N[5a])2(H) +HE6 C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HE6 C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HE6 CHB C(C[5a]C[5a]N[5a])2(H) +HE6 C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HE6 C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HE6 CHC C(C[5a]C[5a]N[5a])2(H) +HE6 C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HE6 C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HE6 CHD C(C[5a]C[5a]N[5a])2(H) +HE6 C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HE6 C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HE6 CMA C(C[5a]C[5a]2)(H)3 +HE6 C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){1|C<3>} +HE6 CAA C(C[5a]C[5a]2)(O)2 +HE6 O1A O(CC[5a]O) +HE6 O2A O(CC[5a]O) +HE6 C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HE6 CMB C(C[5a]C[5a]2)(H)3 +HE6 C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HE6 CNB C(C[5a]C[5a]2)(H)3 +HE6 C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HE6 CMC C(C[5a]C[5a]2)(H)3 +HE6 C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HE6 CNC C(C[5a]C[5a]2)(H)3 +HE6 C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){1|C<3>} +HE6 CMD C(C[5a]C[5a]2)(H)3 +HE6 C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HE6 CAD C(C[5a]C[5a]2)(O)2 +HE6 O1D O(CC[5a]O) +HE6 O2D O(CC[5a]O) +HE6 HHA H(CC[5a]2) +HE6 HHB H(CC[5a]2) +HE6 HHC H(CC[5a]2) +HE6 HHD H(CC[5a]2) +HE6 HMA1 H(CC[5a]HH) +HE6 HMA2 H(CC[5a]HH) +HE6 HMA3 H(CC[5a]HH) +HE6 HMB1 H(CC[5a]HH) +HE6 HMB2 H(CC[5a]HH) +HE6 HMB3 H(CC[5a]HH) +HE6 HNB1 H(CC[5a]HH) +HE6 HNB2 H(CC[5a]HH) +HE6 HNB3 H(CC[5a]HH) +HE6 HMC1 H(CC[5a]HH) +HE6 HMC2 H(CC[5a]HH) +HE6 HMC3 H(CC[5a]HH) +HE6 HNC1 H(CC[5a]HH) +HE6 HNC2 H(CC[5a]HH) +HE6 HNC3 H(CC[5a]HH) +HE6 HMD1 H(CC[5a]HH) +HE6 HMD2 H(CC[5a]HH) +HE6 HMD3 H(CC[5a]HH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HE6 FE NA single 2.090 0.020 2.090 0.020 -HE6 NB FE single 2.090 0.020 2.090 0.020 -HE6 FE NC single 1.945 0.020 1.945 0.020 -HE6 FE ND single 2.090 0.020 2.090 0.020 -HE6 NA C1A single 1.337 0.020 1.337 0.020 -HE6 NA C4A single 1.337 0.020 1.337 0.020 -HE6 NB C1B single 1.337 0.020 1.337 0.020 -HE6 C4B NB double 1.337 0.020 1.337 0.020 -HE6 NC C1C single 1.455 0.020 1.455 0.020 -HE6 NC C4C single 1.455 0.020 1.455 0.020 -HE6 ND C4D single 1.337 0.020 1.337 0.020 -HE6 ND C1D double 1.337 0.020 1.337 0.020 -HE6 C1A CHA double 1.483 0.020 1.483 0.020 -HE6 C1A C2A single 1.490 0.020 1.490 0.020 -HE6 CHA C4B single 1.483 0.020 1.483 0.020 -HE6 HHA CHA single 1.082 0.013 0.975 0.010 -HE6 CHC C4D double 1.483 0.020 1.483 0.020 -HE6 C4D C3D single 1.490 0.020 1.490 0.020 -HE6 C1B CHB double 1.483 0.020 1.483 0.020 -HE6 C1B C2B single 1.490 0.020 1.490 0.020 -HE6 CHB C4C single 1.483 0.020 1.483 0.020 -HE6 HHB CHB single 1.082 0.013 0.975 0.010 -HE6 C4A CHD double 1.483 0.020 1.483 0.020 -HE6 C3A C4A single 1.490 0.020 1.490 0.020 -HE6 C1C CHC single 1.483 0.020 1.483 0.020 -HE6 C2C C1C double 1.490 0.020 1.490 0.020 -HE6 HHC CHC single 1.082 0.013 0.975 0.010 -HE6 C3B C4B single 1.490 0.020 1.490 0.020 -HE6 CHD C1D single 1.483 0.020 1.483 0.020 -HE6 C1D C2D single 1.490 0.020 1.490 0.020 -HE6 HHD CHD single 1.082 0.013 0.975 0.010 -HE6 C4C C3C double 1.490 0.020 1.490 0.020 -HE6 CMA C2A single 1.506 0.020 1.506 0.020 -HE6 C2A C3A double 1.490 0.020 1.490 0.020 -HE6 HMA1 CMA single 1.089 0.010 0.989 0.005 -HE6 HMA2 CMA single 1.089 0.010 0.989 0.005 -HE6 HMA3 CMA single 1.089 0.010 0.989 0.005 -HE6 CAA C3A single 1.490 0.020 1.490 0.020 -HE6 O1A CAA deloc 1.250 0.020 1.250 0.020 -HE6 O2A CAA deloc 1.250 0.020 1.250 0.020 -HE6 CMB C2B single 1.506 0.020 1.506 0.020 -HE6 C2B C3B double 1.490 0.020 1.490 0.020 -HE6 HMB1 CMB single 1.089 0.010 0.989 0.005 -HE6 HMB2 CMB single 1.089 0.010 0.989 0.005 -HE6 HMB3 CMB single 1.089 0.010 0.989 0.005 -HE6 CNB C3B single 1.506 0.020 1.506 0.020 -HE6 HNB1 CNB single 1.089 0.010 0.989 0.005 -HE6 HNB2 CNB single 1.089 0.010 0.989 0.005 -HE6 HNB3 CNB single 1.089 0.010 0.989 0.005 -HE6 CMC C2C single 1.506 0.020 1.506 0.020 -HE6 C3C C2C single 1.490 0.020 1.490 0.020 -HE6 HMC1 CMC single 1.089 0.010 0.989 0.005 -HE6 HMC2 CMC single 1.089 0.010 0.989 0.005 -HE6 HMC3 CMC single 1.089 0.010 0.989 0.005 -HE6 CNC C3C single 1.506 0.020 1.506 0.020 -HE6 HNC1 CNC single 1.089 0.010 0.989 0.005 -HE6 HNC2 CNC single 1.089 0.010 0.989 0.005 -HE6 HNC3 CNC single 1.089 0.010 0.989 0.005 -HE6 C3D C2D double 1.490 0.020 1.490 0.020 -HE6 C2D CAD single 1.490 0.020 1.490 0.020 -HE6 CMD C3D single 1.506 0.020 1.506 0.020 -HE6 HMD1 CMD single 1.089 0.010 0.989 0.005 -HE6 HMD2 CMD single 1.089 0.010 0.989 0.005 -HE6 HMD3 CMD single 1.089 0.010 0.989 0.005 -HE6 O1D CAD deloc 1.250 0.020 1.250 0.020 -HE6 CAD O2D deloc 1.250 0.020 1.250 0.020 +HE6 FE NA SINGLE n 1.99 0.03 1.99 0.03 +HE6 FE NB SINGLE n 1.99 0.03 1.99 0.03 +HE6 FE NC SINGLE n 1.99 0.03 1.99 0.03 +HE6 FE ND SINGLE n 1.99 0.03 1.99 0.03 +HE6 NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +HE6 NA C4A SINGLE y 1.388 0.0142 1.388 0.0142 +HE6 NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +HE6 NB C4B DOUBLE y 1.350 0.0200 1.350 0.0200 +HE6 NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +HE6 NC C4C SINGLE y 1.350 0.0200 1.350 0.0200 +HE6 ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +HE6 ND C1D DOUBLE y 1.388 0.0142 1.388 0.0142 +HE6 C1A CHA DOUBLE n 1.393 0.0200 1.393 0.0200 +HE6 C1A C2A SINGLE y 1.379 0.0175 1.379 0.0175 +HE6 CHA C4B SINGLE n 1.393 0.0200 1.393 0.0200 +HE6 C4D CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +HE6 C4D C3D SINGLE y 1.379 0.0175 1.379 0.0175 +HE6 C1B CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +HE6 C1B C2B SINGLE y 1.361 0.0165 1.361 0.0165 +HE6 CHB C4C SINGLE n 1.393 0.0200 1.393 0.0200 +HE6 C4A CHD DOUBLE n 1.407 0.0200 1.407 0.0200 +HE6 C4A C3A SINGLE y 1.390 0.0147 1.390 0.0147 +HE6 C1C CHC SINGLE n 1.393 0.0200 1.393 0.0200 +HE6 C1C C2C DOUBLE y 1.361 0.0165 1.361 0.0165 +HE6 C4B C3B SINGLE y 1.361 0.0165 1.361 0.0165 +HE6 C1D CHD SINGLE n 1.407 0.0200 1.407 0.0200 +HE6 C1D C2D SINGLE y 1.390 0.0147 1.390 0.0147 +HE6 C4C C3C DOUBLE y 1.361 0.0165 1.361 0.0165 +HE6 C2A CMA SINGLE n 1.500 0.0100 1.500 0.0100 +HE6 C2A C3A DOUBLE y 1.415 0.0100 1.415 0.0100 +HE6 C3A CAA SINGLE n 1.486 0.0107 1.486 0.0107 +HE6 CAA O1A DOUBLE n 1.252 0.0174 1.252 0.0174 +HE6 CAA O2A SINGLE n 1.252 0.0174 1.252 0.0174 +HE6 C2B CMB SINGLE n 1.501 0.0106 1.501 0.0106 +HE6 C2B C3B DOUBLE y 1.380 0.0200 1.380 0.0200 +HE6 C3B CNB SINGLE n 1.501 0.0106 1.501 0.0106 +HE6 C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +HE6 C2C C3C SINGLE y 1.380 0.0200 1.380 0.0200 +HE6 C3C CNC SINGLE n 1.501 0.0106 1.501 0.0106 +HE6 C2D C3D DOUBLE y 1.415 0.0100 1.415 0.0100 +HE6 C2D CAD SINGLE n 1.486 0.0107 1.486 0.0107 +HE6 CMD C3D SINGLE n 1.500 0.0100 1.500 0.0100 +HE6 CAD O1D DOUBLE n 1.252 0.0174 1.252 0.0174 +HE6 CAD O2D SINGLE n 1.252 0.0174 1.252 0.0174 +HE6 CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +HE6 CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +HE6 CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +HE6 CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +HE6 CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +HE6 CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +HE6 CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +HE6 CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +HE6 CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +HE6 CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +HE6 CNB HNB1 SINGLE n 1.092 0.0100 0.971 0.0135 +HE6 CNB HNB2 SINGLE n 1.092 0.0100 0.971 0.0135 +HE6 CNB HNB3 SINGLE n 1.092 0.0100 0.971 0.0135 +HE6 CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +HE6 CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +HE6 CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +HE6 CNC HNC1 SINGLE n 1.092 0.0100 0.971 0.0135 +HE6 CNC HNC2 SINGLE n 1.092 0.0100 0.971 0.0135 +HE6 CNC HNC3 SINGLE n 1.092 0.0100 0.971 0.0135 +HE6 CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +HE6 CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +HE6 CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 loop_ _chem_comp_angle.comp_id @@ -236,126 +301,126 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HE6 O2D CAD O1D 123.000 3.000 -HE6 O2D CAD C2D 120.000 3.000 -HE6 O1D CAD C2D 120.000 3.000 -HE6 CAD C2D C1D 117.000 3.000 -HE6 CAD C2D C3D 117.000 3.000 -HE6 C1D C2D C3D 108.000 3.000 -HE6 C2D C1D CHD 117.000 3.000 -HE6 C2D C1D ND 108.000 3.000 -HE6 CHD C1D ND 108.000 3.000 -HE6 C1D CHD HHD 120.000 3.000 -HE6 C1D CHD C4A 120.000 3.000 -HE6 HHD CHD C4A 120.000 3.000 -HE6 CHD C4A C3A 117.000 3.000 -HE6 CHD C4A NA 108.000 3.000 -HE6 C3A C4A NA 108.000 3.000 -HE6 C4A C3A CAA 117.000 3.000 -HE6 C4A C3A C2A 108.000 3.000 -HE6 CAA C3A C2A 117.000 3.000 -HE6 C3A CAA O2A 120.000 3.000 -HE6 C3A CAA O1A 120.000 3.000 -HE6 O2A CAA O1A 123.000 3.000 -HE6 C3A C2A CMA 126.000 3.000 -HE6 C3A C2A C1A 108.000 3.000 -HE6 CMA C2A C1A 126.000 3.000 -HE6 C2A CMA HMA3 109.470 3.000 -HE6 C2A CMA HMA2 109.470 3.000 -HE6 C2A CMA HMA1 109.470 3.000 -HE6 HMA3 CMA HMA2 109.470 3.000 -HE6 HMA3 CMA HMA1 109.470 3.000 -HE6 HMA2 CMA HMA1 109.470 3.000 -HE6 C2A C1A NA 108.000 3.000 -HE6 C2A C1A CHA 117.000 3.000 -HE6 NA C1A CHA 108.000 3.000 -HE6 C4A NA FE 126.000 3.000 -HE6 C4A NA C1A 108.000 3.000 -HE6 FE NA C1A 126.000 3.000 -HE6 C1D ND FE 126.000 3.000 -HE6 C1D ND C4D 108.000 3.000 -HE6 FE ND C4D 126.000 3.000 -HE6 ND FE NB 180.000 3.000 -HE6 ND FE NA 90.000 3.000 -HE6 ND FE NC 90.000 3.000 -HE6 NA FE NC 180.000 3.000 -HE6 NB FE NA 90.000 3.000 -HE6 NB FE NC 90.000 3.000 -HE6 FE NB C4B 126.000 3.000 -HE6 FE NB C1B 126.000 3.000 -HE6 C4B NB C1B 108.000 3.000 -HE6 NB C4B C3B 108.000 3.000 -HE6 NB C4B CHA 108.000 3.000 -HE6 C3B C4B CHA 117.000 3.000 -HE6 C4B C3B CNB 126.000 3.000 -HE6 C4B C3B C2B 108.000 3.000 -HE6 CNB C3B C2B 126.000 3.000 -HE6 C3B CNB HNB3 109.470 3.000 -HE6 C3B CNB HNB2 109.470 3.000 -HE6 C3B CNB HNB1 109.470 3.000 -HE6 HNB3 CNB HNB2 109.470 3.000 -HE6 HNB3 CNB HNB1 109.470 3.000 -HE6 HNB2 CNB HNB1 109.470 3.000 -HE6 C3B C2B CMB 126.000 3.000 -HE6 C3B C2B C1B 108.000 3.000 -HE6 CMB C2B C1B 126.000 3.000 -HE6 C2B CMB HMB3 109.470 3.000 -HE6 C2B CMB HMB2 109.470 3.000 -HE6 C2B CMB HMB1 109.470 3.000 -HE6 HMB3 CMB HMB2 109.470 3.000 -HE6 HMB3 CMB HMB1 109.470 3.000 -HE6 HMB2 CMB HMB1 109.470 3.000 -HE6 C2B C1B NB 108.000 3.000 -HE6 C2B C1B CHB 117.000 3.000 -HE6 NB C1B CHB 108.000 3.000 -HE6 C4B CHA HHA 120.000 3.000 -HE6 C4B CHA C1A 120.000 3.000 -HE6 HHA CHA C1A 120.000 3.000 -HE6 C2D C3D CMD 126.000 3.000 -HE6 C2D C3D C4D 108.000 3.000 -HE6 CMD C3D C4D 126.000 3.000 -HE6 C3D CMD HMD3 109.470 3.000 -HE6 C3D CMD HMD2 109.470 3.000 -HE6 C3D CMD HMD1 109.470 3.000 -HE6 HMD3 CMD HMD2 109.470 3.000 -HE6 HMD3 CMD HMD1 109.470 3.000 -HE6 HMD2 CMD HMD1 109.470 3.000 -HE6 C3D C4D CHC 117.000 3.000 -HE6 C3D C4D ND 108.000 3.000 -HE6 CHC C4D ND 108.000 3.000 -HE6 C4D CHC HHC 120.000 3.000 -HE6 C4D CHC C1C 120.000 3.000 -HE6 HHC CHC C1C 120.000 3.000 -HE6 CHC C1C C2C 117.000 3.000 -HE6 CHC C1C NC 108.000 3.000 -HE6 C2C C1C NC 108.000 3.000 -HE6 C1C C2C CMC 126.000 3.000 -HE6 C1C C2C C3C 108.000 3.000 -HE6 CMC C2C C3C 126.000 3.000 -HE6 C2C CMC HMC3 109.470 3.000 -HE6 C2C CMC HMC2 109.470 3.000 -HE6 C2C CMC HMC1 109.470 3.000 -HE6 HMC3 CMC HMC2 109.470 3.000 -HE6 HMC3 CMC HMC1 109.470 3.000 -HE6 HMC2 CMC HMC1 109.470 3.000 -HE6 C2C C3C CNC 126.000 3.000 -HE6 C2C C3C C4C 108.000 3.000 -HE6 CNC C3C C4C 126.000 3.000 -HE6 C3C CNC HNC3 109.470 3.000 -HE6 C3C CNC HNC2 109.470 3.000 -HE6 C3C CNC HNC1 109.470 3.000 -HE6 HNC3 CNC HNC2 109.470 3.000 -HE6 HNC3 CNC HNC1 109.470 3.000 -HE6 HNC2 CNC HNC1 109.470 3.000 -HE6 C3C C4C NC 108.000 3.000 -HE6 C3C C4C CHB 117.000 3.000 -HE6 NC C4C CHB 108.000 3.000 -HE6 C4C NC FE 109.500 3.000 -HE6 C4C NC C1C 109.500 3.000 -HE6 FE NC C1C 109.500 3.000 -HE6 C4C CHB HHB 120.000 3.000 -HE6 C4C CHB C1B 120.000 3.000 -HE6 HHB CHB C1B 120.000 3.000 +HE6 FE NA C1A 127.1020 5.0 +HE6 FE NA C4A 127.1020 5.0 +HE6 FE NB C1B 127.3755 5.0 +HE6 FE NB C4B 127.3755 5.0 +HE6 FE NC C1C 127.3755 5.0 +HE6 FE NC C4C 127.3755 5.0 +HE6 FE ND C4D 127.1020 5.0 +HE6 FE ND C1D 127.1020 5.0 +HE6 C1A NA C4A 105.796 3.00 +HE6 C1B NB C4B 105.249 3.00 +HE6 C1C NC C4C 105.249 3.00 +HE6 C4D ND C1D 105.796 3.00 +HE6 NA C1A CHA 122.477 3.00 +HE6 NA C1A C2A 109.291 1.50 +HE6 CHA C1A C2A 128.232 3.00 +HE6 C1A CHA C4B 124.237 3.00 +HE6 C1A CHA HHA 117.882 3.00 +HE6 C4B CHA HHA 117.882 3.00 +HE6 ND C4D CHC 122.477 3.00 +HE6 ND C4D C3D 109.291 1.50 +HE6 CHC C4D C3D 128.232 3.00 +HE6 NB C1B CHB 122.751 3.00 +HE6 NB C1B C2B 108.743 1.50 +HE6 CHB C1B C2B 128.506 3.00 +HE6 C1B CHB C4C 124.237 3.00 +HE6 C1B CHB HHB 117.882 3.00 +HE6 C4C CHB HHB 117.882 3.00 +HE6 NA C4A CHD 121.757 3.00 +HE6 NA C4A C3A 109.294 2.29 +HE6 CHD C4A C3A 128.949 3.00 +HE6 NC C1C CHC 122.751 3.00 +HE6 NC C1C C2C 108.743 1.50 +HE6 CHC C1C C2C 128.506 3.00 +HE6 C4D CHC C1C 124.237 3.00 +HE6 C4D CHC HHC 117.882 3.00 +HE6 C1C CHC HHC 117.882 3.00 +HE6 NB C4B CHA 122.751 3.00 +HE6 NB C4B C3B 108.743 1.50 +HE6 CHA C4B C3B 128.506 3.00 +HE6 ND C1D CHD 121.757 3.00 +HE6 ND C1D C2D 109.294 2.29 +HE6 CHD C1D C2D 128.949 3.00 +HE6 C4A CHD C1D 124.237 3.00 +HE6 C4A CHD HHD 117.882 3.00 +HE6 C1D CHD HHD 117.882 3.00 +HE6 NC C4C CHB 122.751 3.00 +HE6 NC C4C C3C 108.743 1.50 +HE6 CHB C4C C3C 128.506 3.00 +HE6 C1A C2A CMA 126.394 1.50 +HE6 C1A C2A C3A 108.186 3.00 +HE6 CMA C2A C3A 125.420 1.50 +HE6 C2A CMA HMA1 109.572 1.50 +HE6 C2A CMA HMA2 109.572 1.50 +HE6 C2A CMA HMA3 109.572 1.50 +HE6 HMA1 CMA HMA2 109.322 1.87 +HE6 HMA1 CMA HMA3 109.322 1.87 +HE6 HMA2 CMA HMA3 109.322 1.87 +HE6 C4A C3A C2A 107.432 3.00 +HE6 C4A C3A CAA 128.419 3.00 +HE6 C2A C3A CAA 124.148 3.00 +HE6 C3A CAA O1A 117.944 1.50 +HE6 C3A CAA O2A 117.942 1.50 +HE6 O1A CAA O2A 124.111 2.64 +HE6 C1B C2B CMB 126.795 1.50 +HE6 C1B C2B C3B 108.632 3.00 +HE6 CMB C2B C3B 124.573 2.35 +HE6 C2B CMB HMB1 109.572 1.50 +HE6 C2B CMB HMB2 109.572 1.50 +HE6 C2B CMB HMB3 109.572 1.50 +HE6 HMB1 CMB HMB2 109.322 1.87 +HE6 HMB1 CMB HMB3 109.322 1.87 +HE6 HMB2 CMB HMB3 109.322 1.87 +HE6 C4B C3B C2B 108.632 3.00 +HE6 C4B C3B CNB 126.795 1.50 +HE6 C2B C3B CNB 124.573 2.35 +HE6 C3B CNB HNB1 109.572 1.50 +HE6 C3B CNB HNB2 109.572 1.50 +HE6 C3B CNB HNB3 109.572 1.50 +HE6 HNB1 CNB HNB2 109.322 1.87 +HE6 HNB1 CNB HNB3 109.322 1.87 +HE6 HNB2 CNB HNB3 109.322 1.87 +HE6 C1C C2C CMC 126.795 1.50 +HE6 C1C C2C C3C 108.632 3.00 +HE6 CMC C2C C3C 124.573 2.35 +HE6 C2C CMC HMC1 109.572 1.50 +HE6 C2C CMC HMC2 109.572 1.50 +HE6 C2C CMC HMC3 109.572 1.50 +HE6 HMC1 CMC HMC2 109.322 1.87 +HE6 HMC1 CMC HMC3 109.322 1.87 +HE6 HMC2 CMC HMC3 109.322 1.87 +HE6 C4C C3C C2C 108.632 3.00 +HE6 C4C C3C CNC 126.795 1.50 +HE6 C2C C3C CNC 124.573 2.35 +HE6 C3C CNC HNC1 109.572 1.50 +HE6 C3C CNC HNC2 109.572 1.50 +HE6 C3C CNC HNC3 109.572 1.50 +HE6 HNC1 CNC HNC2 109.322 1.87 +HE6 HNC1 CNC HNC3 109.322 1.87 +HE6 HNC2 CNC HNC3 109.322 1.87 +HE6 C1D C2D C3D 107.432 3.00 +HE6 C1D C2D CAD 128.419 3.00 +HE6 C3D C2D CAD 124.148 3.00 +HE6 C3D CMD HMD1 109.572 1.50 +HE6 C3D CMD HMD2 109.572 1.50 +HE6 C3D CMD HMD3 109.572 1.50 +HE6 HMD1 CMD HMD2 109.322 1.87 +HE6 HMD1 CMD HMD3 109.322 1.87 +HE6 HMD2 CMD HMD3 109.322 1.87 +HE6 C4D C3D C2D 108.186 3.00 +HE6 C4D C3D CMD 126.394 1.50 +HE6 C2D C3D CMD 125.420 1.50 +HE6 C2D CAD O1D 117.944 1.50 +HE6 C2D CAD O2D 117.942 1.50 +HE6 O1D CAD O2D 124.111 2.64 +HE6 ND FE NB 175.1 7.51 +HE6 ND FE NC 89.93 5.67 +HE6 ND FE NA 89.93 5.67 +HE6 NB FE NC 89.93 5.67 +HE6 NB FE NA 89.93 5.67 +HE6 NC FE NA 175.1 7.51 loop_ _chem_comp_tor.comp_id @@ -367,131 +432,158 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HE6 var_1 O2D CAD C2D C3D -32.439 20.000 1 -HE6 CONST_1 CAD C2D C1D ND 180.000 0.000 0 -HE6 var_2 C2D C1D CHD C4A 180.000 20.000 1 -HE6 var_3 C1D CHD C4A NA 0.000 20.000 1 -HE6 CONST_2 CHD C4A C3A C2A 180.000 0.000 0 -HE6 var_4 C4A C3A CAA O1A 121.011 20.000 1 -HE6 CONST_3 C4A C3A C2A C1A 0.000 0.000 0 -HE6 var_5 C3A C2A CMA HMA1 -9.921 20.000 1 -HE6 CONST_4 C3A C2A C1A NA 0.000 0.000 0 -HE6 var_6 C2A C1A CHA C4B 180.000 20.000 1 -HE6 CONST_5 CHD C4A NA FE 0.000 0.000 0 -HE6 CONST_6 C4A NA C1A C2A 0.000 0.000 0 -HE6 CONST_7 C2D C1D ND FE 180.000 0.000 0 -HE6 CONST_8 C1D ND C4D C3D 0.000 0.000 0 -HE6 var_7 C1D ND FE NA 0.000 20.000 1 -HE6 var_8 C4A NA FE ND 0.000 20.000 1 -HE6 var_9 C1C NC FE ND 0.000 20.000 1 -HE6 var_10 C4B NB FE NA 0.000 20.000 1 -HE6 CONST_9 FE NB C1B C2B 180.000 0.000 0 -HE6 CONST_10 FE NB C4B CHA 0.000 0.000 0 -HE6 CONST_11 NB C4B C3B C2B 0.000 0.000 0 -HE6 var_11 C4B C3B CNB HNB1 179.973 20.000 1 -HE6 CONST_12 C4B C3B C2B C1B 0.000 0.000 0 -HE6 var_12 C3B C2B CMB HMB1 8.472 20.000 1 -HE6 CONST_13 C3B C2B C1B NB 0.000 0.000 0 -HE6 var_13 C2B C1B CHB C4C 180.000 20.000 1 -HE6 var_14 NB C4B CHA C1A 0.000 20.000 1 -HE6 CONST_14 CAD C2D C3D C4D 180.000 0.000 0 -HE6 var_15 C2D C3D CMD HMD1 6.026 20.000 1 -HE6 CONST_15 C2D C3D C4D CHC 180.000 0.000 0 -HE6 var_16 C3D C4D CHC C1C 180.000 20.000 1 -HE6 var_17 C4D CHC C1C C2C 180.000 20.000 1 -HE6 CONST_16 CHC C1C C2C C3C 180.000 0.000 0 -HE6 var_18 C1C C2C CMC HMC1 -179.980 20.000 1 -HE6 CONST_17 C1C C2C C3C C4C 0.000 0.000 0 -HE6 var_19 C2C C3C CNC HNC1 4.065 20.000 1 -HE6 CONST_18 C2C C3C C4C CHB 180.000 0.000 0 -HE6 CONST_19 C3C C4C NC FE 180.000 0.000 0 -HE6 CONST_20 C4C NC C1C CHC 180.000 0.000 0 -HE6 var_20 C3C C4C CHB C1B 180.000 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -HE6 chir_01 NC FE C1C C4C negativ -HE6 chir_02 FE ND NB NA cross2 +HE6 const_0 CHA C1A NA C4A 180.000 0.0 1 +HE6 const_1 CHD C4A NA C1A 180.000 0.0 1 +HE6 sp2_sp2_1 NC C1C CHC C4D 0.000 5.0 2 +HE6 const_2 CHC C1C C2C CMC 0.000 0.0 1 +HE6 const_3 CNB C3B C4B CHA 0.000 0.0 1 +HE6 sp2_sp2_2 ND C1D CHD C4A 0.000 5.0 2 +HE6 const_4 CHD C1D C2D CAD 0.000 0.0 1 +HE6 const_5 CNC C3C C4C CHB 0.000 0.0 1 +HE6 sp2_sp3_1 C1A C2A CMA HMA1 150.000 20.0 6 +HE6 const_6 CMA C2A C3A CAA 0.000 0.0 1 +HE6 sp2_sp2_3 C4A C3A CAA O1A 180.000 5.0 2 +HE6 const_7 CHA C4B NB C1B 180.000 0.0 1 +HE6 const_8 CHB C1B NB C4B 180.000 0.0 1 +HE6 sp2_sp3_2 C1B C2B CMB HMB1 150.000 20.0 6 +HE6 const_9 CMB C2B C3B CNB 0.000 0.0 1 +HE6 sp2_sp3_3 C4B C3B CNB HNB1 150.000 20.0 6 +HE6 sp2_sp3_4 C1C C2C CMC HMC1 150.000 20.0 6 +HE6 const_10 CMC C2C C3C CNC 0.000 0.0 1 +HE6 sp2_sp3_5 C4C C3C CNC HNC1 150.000 20.0 6 +HE6 const_11 CHC C1C NC C4C 180.000 0.0 1 +HE6 const_12 CHB C4C NC C1C 180.000 0.0 1 +HE6 const_13 CAD C2D C3D CMD 0.000 0.0 1 +HE6 sp2_sp2_4 C1D C2D CAD O1D 180.000 5.0 2 +HE6 sp2_sp3_6 C4D C3D CMD HMD1 150.000 20.0 6 +HE6 const_14 CHD C1D ND C4D 180.000 0.0 1 +HE6 const_15 CHC C4D ND C1D 180.000 0.0 1 +HE6 const_16 CHA C1A C2A CMA 0.000 0.0 1 +HE6 sp2_sp2_5 NA C1A CHA C4B 0.000 5.0 2 +HE6 sp2_sp2_6 NB C4B CHA C1A 0.000 5.0 2 +HE6 sp2_sp2_7 ND C4D CHC C1C 0.000 5.0 2 +HE6 const_17 CMD C3D C4D CHC 0.000 0.0 1 +HE6 const_18 CHB C1B C2B CMB 0.000 0.0 1 +HE6 sp2_sp2_8 NB C1B CHB C4C 0.000 5.0 2 +HE6 sp2_sp2_9 NC C4C CHB C1B 0.000 5.0 2 +HE6 sp2_sp2_10 NA C4A CHD C1D 0.000 5.0 2 +HE6 const_19 CAA C3A C4A CHD 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HE6 plan-1 NA 0.020 -HE6 plan-1 FE 0.020 -HE6 plan-1 C1A 0.020 -HE6 plan-1 C4A 0.020 -HE6 plan-1 C2A 0.020 -HE6 plan-1 C3A 0.020 -HE6 plan-1 CHA 0.020 -HE6 plan-1 CHD 0.020 -HE6 plan-1 CMA 0.020 -HE6 plan-1 CAA 0.020 -HE6 plan-1 HHA 0.020 -HE6 plan-1 HHD 0.020 -HE6 plan-2 NB 0.020 -HE6 plan-2 FE 0.020 -HE6 plan-2 C1B 0.020 -HE6 plan-2 C4B 0.020 -HE6 plan-2 C2B 0.020 -HE6 plan-2 C3B 0.020 -HE6 plan-2 CHB 0.020 -HE6 plan-2 CHA 0.020 -HE6 plan-2 CMB 0.020 -HE6 plan-2 CNB 0.020 -HE6 plan-2 HHB 0.020 -HE6 plan-2 HHA 0.020 -HE6 plan-3 ND 0.020 -HE6 plan-3 FE 0.020 -HE6 plan-3 C4D 0.020 -HE6 plan-3 C1D 0.020 -HE6 plan-3 C2D 0.020 -HE6 plan-3 C3D 0.020 -HE6 plan-3 CHC 0.020 -HE6 plan-3 CHD 0.020 -HE6 plan-3 CAD 0.020 -HE6 plan-3 CMD 0.020 -HE6 plan-3 HHC 0.020 -HE6 plan-3 HHD 0.020 -HE6 plan-4 CHA 0.020 -HE6 plan-4 C1A 0.020 -HE6 plan-4 C4B 0.020 -HE6 plan-4 HHA 0.020 -HE6 plan-5 CHB 0.020 -HE6 plan-5 C1B 0.020 -HE6 plan-5 C4C 0.020 -HE6 plan-5 HHB 0.020 -HE6 plan-6 C1C 0.020 -HE6 plan-6 NC 0.020 -HE6 plan-6 CHC 0.020 -HE6 plan-6 C2C 0.020 -HE6 plan-6 C4C 0.020 -HE6 plan-6 C3C 0.020 -HE6 plan-6 CHB 0.020 -HE6 plan-6 CMC 0.020 -HE6 plan-6 CNC 0.020 -HE6 plan-6 HHC 0.020 -HE6 plan-6 HHB 0.020 -HE6 plan-7 CHC 0.020 -HE6 plan-7 C4D 0.020 -HE6 plan-7 C1C 0.020 -HE6 plan-7 HHC 0.020 -HE6 plan-8 CHD 0.020 -HE6 plan-8 C4A 0.020 -HE6 plan-8 C1D 0.020 -HE6 plan-8 HHD 0.020 -HE6 plan-9 CAA 0.020 -HE6 plan-9 C3A 0.020 -HE6 plan-9 O1A 0.020 -HE6 plan-9 O2A 0.020 -HE6 plan-10 CAD 0.020 +HE6 plan-11 FE 0.060 +HE6 plan-11 NA 0.060 +HE6 plan-11 C1A 0.060 +HE6 plan-11 C4A 0.060 +HE6 plan-12 FE 0.060 +HE6 plan-12 NB 0.060 +HE6 plan-12 C1B 0.060 +HE6 plan-12 C4B 0.060 +HE6 plan-13 FE 0.060 +HE6 plan-13 NC 0.060 +HE6 plan-13 C1C 0.060 +HE6 plan-13 C4C 0.060 +HE6 plan-14 FE 0.060 +HE6 plan-14 ND 0.060 +HE6 plan-14 C4D 0.060 +HE6 plan-14 C1D 0.060 +HE6 plan-1 C1A 0.020 +HE6 plan-1 C2A 0.020 +HE6 plan-1 C3A 0.020 +HE6 plan-1 C4A 0.020 +HE6 plan-1 CAA 0.020 +HE6 plan-1 CHA 0.020 +HE6 plan-1 CHD 0.020 +HE6 plan-1 CMA 0.020 +HE6 plan-1 NA 0.020 +HE6 plan-2 C1C 0.020 +HE6 plan-2 C2C 0.020 +HE6 plan-2 C3C 0.020 +HE6 plan-2 C4C 0.020 +HE6 plan-2 CHB 0.020 +HE6 plan-2 CHC 0.020 +HE6 plan-2 CMC 0.020 +HE6 plan-2 CNC 0.020 +HE6 plan-2 NC 0.020 +HE6 plan-3 C1B 0.020 +HE6 plan-3 C2B 0.020 +HE6 plan-3 C3B 0.020 +HE6 plan-3 C4B 0.020 +HE6 plan-3 CHA 0.020 +HE6 plan-3 CHB 0.020 +HE6 plan-3 CMB 0.020 +HE6 plan-3 CNB 0.020 +HE6 plan-3 NB 0.020 +HE6 plan-4 C1D 0.020 +HE6 plan-4 C2D 0.020 +HE6 plan-4 C3D 0.020 +HE6 plan-4 C4D 0.020 +HE6 plan-4 CAD 0.020 +HE6 plan-4 CHC 0.020 +HE6 plan-4 CHD 0.020 +HE6 plan-4 CMD 0.020 +HE6 plan-4 ND 0.020 +HE6 plan-5 C1A 0.020 +HE6 plan-5 C4B 0.020 +HE6 plan-5 CHA 0.020 +HE6 plan-5 HHA 0.020 +HE6 plan-6 C1B 0.020 +HE6 plan-6 C4C 0.020 +HE6 plan-6 CHB 0.020 +HE6 plan-6 HHB 0.020 +HE6 plan-7 C1C 0.020 +HE6 plan-7 C4D 0.020 +HE6 plan-7 CHC 0.020 +HE6 plan-7 HHC 0.020 +HE6 plan-8 C1D 0.020 +HE6 plan-8 C4A 0.020 +HE6 plan-8 CHD 0.020 +HE6 plan-8 HHD 0.020 +HE6 plan-9 C3A 0.020 +HE6 plan-9 CAA 0.020 +HE6 plan-9 O1A 0.020 +HE6 plan-9 O2A 0.020 HE6 plan-10 C2D 0.020 +HE6 plan-10 CAD 0.020 HE6 plan-10 O1D 0.020 HE6 plan-10 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HE6 ring-1 NA YES +HE6 ring-1 C1A YES +HE6 ring-1 C4A YES +HE6 ring-1 C2A YES +HE6 ring-1 C3A YES +HE6 ring-2 NC YES +HE6 ring-2 C1C YES +HE6 ring-2 C4C YES +HE6 ring-2 C2C YES +HE6 ring-2 C3C YES +HE6 ring-3 NB YES +HE6 ring-3 C1B YES +HE6 ring-3 C4B YES +HE6 ring-3 C2B YES +HE6 ring-3 C3B YES +HE6 ring-4 ND YES +HE6 ring-4 C4D YES +HE6 ring-4 C1D YES +HE6 ring-4 C2D YES +HE6 ring-4 C3D YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HE6 acedrg 311 'dictionary generator' +HE6 'acedrg_database' 12 'data source' +HE6 rdkit 2019.09.1 'Chemoinformatics tool' +HE6 servalcat 0.4.93 'optimization tool' +HE6 metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HEA.cif b/h/HEA.cif index b36e867f9..88071e792 100644 --- a/h/HEA.cif +++ b/h/HEA.cif @@ -7,132 +7,133 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HEA HEA 'HEME-A ' NON-POLYMER 114 60 . +HEA HEA HEME-A NON-POLYMER 113 59 . data_comp_HEA loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HEA O2D O OC -0.500 0.000 0.000 0.000 -HEA CGD C C 0.000 0.437 0.950 0.686 -HEA O1D O OC -0.500 0.027 2.131 0.633 -HEA CBD C CH2 0.000 1.509 0.661 1.664 -HEA HBD1 H H 0.000 1.560 -0.421 1.799 -HEA HBD2 H H 0.000 1.238 1.132 2.612 -HEA CAD C CH2 0.000 2.825 1.167 1.219 -HEA HAD1 H H 0.000 2.720 2.236 1.025 -HEA HAD2 H H 0.000 3.079 0.653 0.289 -HEA C3D C CR5 0.000 3.937 0.940 2.252 -HEA C2D C CR5 0.000 4.484 -0.242 2.658 -HEA CMD C CH3 0.000 3.908 -1.644 2.341 -HEA HMD3 H H 0.000 4.589 -2.188 1.733 -HEA HMD2 H H 0.000 3.745 -2.182 3.243 -HEA HMD1 H H 0.000 2.984 -1.549 1.825 -HEA C1D C CR5 0.000 5.738 0.151 3.358 -HEA CHD C C1 0.000 6.690 -0.717 3.865 -HEA HHD H H 0.000 6.664 -1.729 3.497 -HEA C4D C CR5 0.000 4.783 1.990 2.735 -HEA CHA C C1 0.000 4.552 3.315 2.452 -HEA HHA H H 0.000 3.903 3.545 1.624 -HEA ND N NR5 0.000 5.899 1.510 3.388 -HEA FE FE FE 0.000 7.236 2.547 4.296 -HEA NC N NR5 0.000 8.027 0.846 5.071 -HEA C4C C CR5 0.000 7.667 -0.423 4.792 -HEA C3C C CR5 0.000 8.462 -1.401 5.540 -HEA CAC C C1 0.000 8.232 -2.858 5.576 -HEA HAC H H 0.000 7.218 -3.208 5.671 -HEA CBC C C2 0.000 9.203 -3.763 5.497 -HEA HBC2 H H 0.000 8.967 -4.816 5.528 -HEA HBC1 H H 0.000 10.231 -3.450 5.401 -HEA C2C C CR5 0.000 9.358 -0.688 6.245 -HEA CMC C CH3 0.000 10.365 -1.184 7.240 -HEA HMC3 H H 0.000 11.325 -0.821 6.979 -HEA HMC2 H H 0.000 10.106 -0.836 8.206 -HEA HMC1 H H 0.000 10.374 -2.242 7.236 -HEA C1C C CR5 0.000 9.067 0.700 5.975 -HEA CHC C C1 0.000 9.812 1.717 6.434 -HEA HHC H H 0.000 10.674 1.476 7.032 -HEA NA N NT 0.000 6.289 4.234 3.828 -HEA C4A C CR5 0.000 6.511 5.511 4.328 -HEA C3A C CR5 0.000 5.441 6.438 3.928 -HEA CMA C C1 0.000 5.278 7.744 4.295 -HEA HMA H H 0.000 4.437 8.307 3.928 -HEA OMA O O 0.000 6.078 8.262 5.030 -HEA C2A C CR5 0.000 4.555 5.702 3.171 -HEA CAA C CH2 0.000 3.282 6.146 2.410 -HEA HAA1 H H 0.000 2.664 6.683 3.132 -HEA HAA2 H H 0.000 2.771 5.230 2.106 -HEA CBA C CH2 0.000 3.523 7.033 1.179 -HEA HBA1 H H 0.000 4.284 6.542 0.568 -HEA HBA2 H H 0.000 3.908 7.990 1.538 -HEA CGA C C 0.000 2.271 7.269 0.340 -HEA O2A O OC -0.500 1.415 6.363 0.233 -HEA O1A O OC -0.500 2.147 8.378 -0.226 -HEA C1A C CR5 0.000 5.086 4.350 3.143 -HEA NB N NR5 0.000 8.538 3.530 5.392 -HEA C4B C CR5 0.000 9.555 3.035 6.196 -HEA C3B C CR5 0.000 10.262 4.118 6.908 -HEA C2B C CR5 0.000 9.608 5.262 6.547 -HEA CMB C CH3 0.000 9.955 6.648 6.962 -HEA HMB3 H H 0.000 10.212 7.214 6.106 -HEA HMB2 H H 0.000 9.122 7.087 7.443 -HEA HMB1 H H 0.000 10.776 6.618 7.628 -HEA C1B C CR5 0.000 8.544 4.878 5.643 -HEA CHB C C1 0.000 7.704 5.807 5.007 -HEA HHB H H 0.000 8.003 6.841 5.042 -HEA C11 C CH1 0.000 11.397 4.013 7.896 -HEA H11 H H 0.000 11.484 4.947 8.469 -HEA O11 O OH1 0.000 11.143 2.915 8.783 -HEA HO1 H H 0.000 11.867 2.842 9.421 -HEA C12 C CH2 0.000 12.729 3.678 7.241 -HEA H121 H H 0.000 12.826 4.318 6.362 -HEA H122 H H 0.000 12.679 2.634 6.926 -HEA C13 C CH2 0.000 13.927 3.878 8.149 -HEA H131 H H 0.000 13.764 3.333 9.081 -HEA H132 H H 0.000 14.038 4.943 8.365 -HEA C14 C C1 0.000 15.175 3.368 7.478 -HEA H14 H H 0.000 15.282 2.308 7.320 -HEA C15 C C 0.000 16.157 4.183 7.071 -HEA C26 C CH3 0.000 15.974 5.660 7.245 -HEA H263 H H 0.000 15.119 5.975 6.706 -HEA H262 H H 0.000 15.846 5.881 8.273 -HEA H261 H H 0.000 16.829 6.167 6.879 -HEA C16 C CH2 0.000 17.437 3.724 6.476 -HEA H161 H H 0.000 17.809 4.549 5.865 -HEA H162 H H 0.000 17.195 2.876 5.833 -HEA C17 C CH2 0.000 18.517 3.308 7.491 -HEA H171 H H 0.000 19.340 2.866 6.926 -HEA H172 H H 0.000 18.075 2.550 8.141 -HEA C18 C C1 0.000 19.035 4.450 8.328 -HEA H18 H H 0.000 18.370 4.878 9.059 -HEA C19 C C 0.000 20.274 4.972 8.226 -HEA C27 C CH3 0.000 21.451 4.447 7.406 -HEA H273 H H 0.000 21.703 3.467 7.727 -HEA H272 H H 0.000 21.189 4.419 6.378 -HEA H271 H H 0.000 22.291 5.082 7.535 -HEA C20 C CH2 0.000 20.587 6.105 9.122 -HEA H201 H H 0.000 21.519 5.860 9.635 -HEA H202 H H 0.000 19.778 6.171 9.852 -HEA C21 C CH2 0.000 20.735 7.426 8.413 -HEA H211 H H 0.000 21.449 7.282 7.600 -HEA H212 H H 0.000 21.143 8.138 9.133 -HEA C22 C C1 0.000 19.425 7.963 7.851 -HEA H22 H H 0.000 18.744 7.249 7.420 -HEA C23 C C 0.000 19.043 9.267 7.848 -HEA C25 C CH3 0.000 17.973 9.754 6.928 -HEA H253 H H 0.000 18.265 9.581 5.925 -HEA H252 H H 0.000 17.073 9.234 7.129 -HEA H251 H H 0.000 17.824 10.791 7.079 -HEA C24 C CH3 0.000 19.669 10.317 8.719 -HEA H243 H H 0.000 19.544 10.052 9.737 -HEA H242 H H 0.000 20.703 10.389 8.498 -HEA H241 H H 0.000 19.204 11.250 8.537 +HEA FE FE FE FE 2.00 128.322 329.543 187.775 +HEA CHA CHA C C1 0 128.575 327.756 184.889 +HEA CHB CHB C C1 0 126.406 331.863 186.178 +HEA CHC CHC C C1 0 127.978 331.248 190.680 +HEA CHD CHD C C1 0 130.289 327.235 189.350 +HEA NA NA N NRD5 -1 127.619 329.765 185.846 +HEA C1A C1A C CR5 0 127.797 328.911 184.799 +HEA C2A C2A C CR5 0 127.102 329.356 183.685 +HEA C3A C3A C CR5 0 126.452 330.564 184.039 +HEA C4A C4A C CR5 0 126.807 330.789 185.367 +HEA CMA CMA C C1 0 125.626 331.352 183.137 +HEA OMA OMA O O 0 125.002 332.353 183.420 +HEA CAA CAA C CH2 0 127.040 328.686 182.338 +HEA CBA CBA C CH2 0 128.124 329.143 181.366 +HEA CGA CGA C C 0 128.073 328.468 179.998 +HEA O1A O1A O O 0 127.488 329.066 179.071 +HEA O2A O2A O OC -1 128.620 327.352 179.875 +HEA NB NB N NRD5 1 127.349 331.285 188.338 +HEA C1B C1B C CR5 0 126.594 332.097 187.543 +HEA C2B C2B C CR5 0 126.046 333.110 188.296 +HEA C3B C3B C CR5 0 126.488 332.959 189.597 +HEA C4B C4B C CR5 0 127.303 331.815 189.594 +HEA CMB CMB C CH3 0 125.143 334.221 187.818 +HEA NC NC N NRD5 -1 129.019 329.295 189.703 +HEA C1C C1C C CR5 0 128.749 330.087 190.772 +HEA C2C C2C C CR5 0 129.336 329.566 191.927 +HEA C3C C3C C CR5 0 130.007 328.373 191.569 +HEA C4C C4C C CR5 0 129.809 328.257 190.194 +HEA CMC CMC C CH3 0 129.246 330.144 193.314 +HEA CAC CAC C C1 0 130.818 327.423 192.394 +HEA CBC CBC C C2 0 131.335 327.447 193.605 +HEA ND ND N NRD5 1 129.264 327.789 187.219 +HEA C1D C1D C CR5 0 130.052 326.992 187.996 +HEA C2D C2D C CR5 0 130.547 325.951 187.247 +HEA C3D C3D C CR5 0 130.070 326.101 185.979 +HEA C4D C4D C CR5 0 129.272 327.229 185.977 +HEA CMD CMD C CH3 0 131.463 324.850 187.720 +HEA CAD CAD C CH2 0 130.347 325.197 184.803 +HEA CBD CBD C CH2 0 129.311 324.094 184.605 +HEA CGD CGD C C 0 129.663 323.085 183.515 +HEA O1D O1D O O 0 129.136 323.227 182.392 +HEA O2D O2D O OC -1 130.461 322.168 183.803 +HEA C11 C11 C CH1 0 126.141 333.856 190.773 +HEA O11 O11 O OH1 0 125.660 333.025 191.846 +HEA C12 C12 C CH2 0 127.322 334.761 191.185 +HEA C13 C13 C CH2 0 126.996 335.865 192.200 +HEA C14 C14 C C1 0 128.171 336.725 192.585 +HEA C15 C15 C C 0 128.546 337.951 192.175 +HEA C16 C16 C CH2 0 129.686 338.671 192.875 +HEA C17 C17 C CH2 0 129.340 339.284 194.248 +HEA C18 C18 C C1 0 128.455 340.509 194.171 +HEA C19 C19 C C 0 128.626 341.774 194.603 +HEA C20 C20 C CH2 0 127.539 342.809 194.367 +HEA C21 C21 C CH2 0 127.667 343.612 193.054 +HEA C22 C22 C C1 0 127.157 342.889 191.827 +HEA C23 C23 C C 0 126.320 343.257 190.848 +HEA C24 C24 C CH3 0 125.641 344.613 190.681 +HEA C25 C25 C CH3 0 125.951 342.274 189.743 +HEA C26 C26 C CH3 0 127.951 338.711 191.006 +HEA C27 C27 C CH3 0 129.835 342.309 195.345 +HEA HHA HHA H H 0 128.641 327.253 184.092 +HEA HHB HHB H H 0 125.977 332.558 185.704 +HEA HHC HHC H H 0 127.928 331.756 191.475 +HEA HHD HHD H H 0 130.890 326.635 189.764 +HEA HMA HMA H H 0 125.578 331.071 182.241 +HEA HAA1 HAA1 H H 0 126.162 328.850 181.930 +HEA HAA2 HAA2 H H 0 127.108 327.713 182.450 +HEA HBA1 HBA1 H H 0 129.005 328.968 181.769 +HEA HBA2 HBA2 H H 0 128.045 330.116 181.238 +HEA HMB1 HMB1 H H 0 124.379 334.304 188.412 +HEA HMB2 HMB2 H H 0 124.818 334.035 186.925 +HEA HMB3 HMB3 H H 0 125.635 335.058 187.811 +HEA HMC1 HMC1 H H 0 129.264 329.429 193.969 +HEA HMC2 HMC2 H H 0 128.416 330.636 193.419 +HEA HMC3 HMC3 H H 0 129.996 330.740 193.468 +HEA HAC HAC H H 0 130.990 326.590 191.986 +HEA HBC1 HBC1 H H 0 131.790 326.689 193.933 +HEA HBC2 HBC2 H H 0 131.280 328.224 194.134 +HEA HMD1 HMD1 H H 0 131.317 324.045 187.199 +HEA HMD2 HMD2 H H 0 131.285 324.647 188.652 +HEA HMD3 HMD3 H H 0 132.387 325.131 187.624 +HEA HAD1 HAD1 H H 0 131.231 324.782 184.904 +HEA HAD2 HAD2 H H 0 130.393 325.734 183.982 +HEA HBD1 HBD1 H H 0 128.446 324.508 184.382 +HEA HBD2 HBD2 H H 0 129.197 323.610 185.455 +HEA H11 H11 H H 0 125.394 334.460 190.518 +HEA HO1 HO1 H H 0 125.201 333.482 192.402 +HEA H121 H121 H H 0 127.688 335.180 190.378 +HEA H122 H122 H H 0 128.030 334.197 191.559 +HEA H131 H131 H H 0 126.633 335.448 193.011 +HEA H132 H132 H H 0 126.280 336.430 191.838 +HEA H14 H14 H H 0 128.738 336.309 193.226 +HEA H161 H161 H H 0 130.023 339.385 192.294 +HEA H162 H162 H H 0 130.420 338.035 193.000 +HEA H171 H171 H H 0 130.169 339.499 194.711 +HEA H172 H172 H H 0 128.893 338.606 194.793 +HEA H18 H18 H H 0 127.629 340.328 193.734 +HEA H201 H201 H H 0 127.534 343.443 195.115 +HEA H202 H202 H H 0 126.668 342.359 194.372 +HEA H211 H211 H H 0 128.607 343.843 192.916 +HEA H212 H212 H H 0 127.191 344.456 193.159 +HEA H22 H22 H H 0 127.525 342.014 191.750 +HEA H241 H241 H H 0 125.925 345.223 191.374 +HEA H242 H242 H H 0 124.678 344.506 190.733 +HEA H243 H243 H H 0 125.873 344.994 189.818 +HEA H251 H251 H H 0 126.390 341.421 189.887 +HEA H252 H252 H H 0 126.227 342.627 188.883 +HEA H253 H253 H H 0 124.991 342.133 189.737 +HEA H261 H261 H H 0 127.295 338.170 190.546 +HEA H262 H262 H H 0 128.652 338.951 190.380 +HEA H263 H263 H H 0 127.523 339.519 191.329 +HEA H271 H271 H H 0 130.475 341.607 195.510 +HEA H272 H272 H H 0 129.557 342.683 196.196 +HEA H273 H273 H H 0 130.259 343.003 194.817 loop_ _chem_comp_tree.comp_id @@ -140,259 +141,378 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HEA O2D n/a CGD START -HEA CGD O2D CBD . -HEA O1D CGD . . -HEA CBD CGD CAD . -HEA HBD1 CBD . . -HEA HBD2 CBD . . -HEA CAD CBD C3D . -HEA HAD1 CAD . . -HEA HAD2 CAD . . -HEA C3D CAD C4D . -HEA C2D C3D C1D . -HEA CMD C2D HMD1 . -HEA HMD3 CMD . . -HEA HMD2 CMD . . -HEA HMD1 CMD . . -HEA C1D C2D CHD . -HEA CHD C1D HHD . -HEA HHD CHD . . -HEA C4D C3D ND . -HEA CHA C4D HHA . -HEA HHA CHA . . -HEA ND C4D FE . -HEA FE ND NB . -HEA NC FE C4C . -HEA C4C NC C3C . -HEA C3C C4C C2C . -HEA CAC C3C CBC . -HEA HAC CAC . . -HEA CBC CAC HBC1 . -HEA HBC2 CBC . . -HEA HBC1 CBC . . -HEA C2C C3C C1C . -HEA CMC C2C HMC1 . -HEA HMC3 CMC . . -HEA HMC2 CMC . . -HEA HMC1 CMC . . -HEA C1C C2C CHC . -HEA CHC C1C HHC . -HEA HHC CHC . . -HEA NA FE C4A . -HEA C4A NA C3A . -HEA C3A C4A C2A . -HEA CMA C3A OMA . -HEA HMA CMA . . -HEA OMA CMA . . -HEA C2A C3A C1A . -HEA CAA C2A CBA . -HEA HAA1 CAA . . -HEA HAA2 CAA . . -HEA CBA CAA CGA . -HEA HBA1 CBA . . -HEA HBA2 CBA . . -HEA CGA CBA O1A . -HEA O2A CGA . . -HEA O1A CGA . . -HEA C1A C2A . . -HEA NB FE C4B . -HEA C4B NB C3B . -HEA C3B C4B C11 . -HEA C2B C3B C1B . -HEA CMB C2B HMB1 . -HEA HMB3 CMB . . -HEA HMB2 CMB . . -HEA HMB1 CMB . . -HEA C1B C2B CHB . -HEA CHB C1B HHB . -HEA HHB CHB . . -HEA C11 C3B C12 . -HEA H11 C11 . . -HEA O11 C11 HO1 . -HEA HO1 O11 . . -HEA C12 C11 C13 . -HEA H121 C12 . . -HEA H122 C12 . . -HEA C13 C12 C14 . -HEA H131 C13 . . -HEA H132 C13 . . -HEA C14 C13 C15 . -HEA H14 C14 . . -HEA C15 C14 C16 . -HEA C26 C15 H261 . -HEA H263 C26 . . -HEA H262 C26 . . -HEA H261 C26 . . -HEA C16 C15 C17 . -HEA H161 C16 . . -HEA H162 C16 . . -HEA C17 C16 C18 . -HEA H171 C17 . . -HEA H172 C17 . . -HEA C18 C17 C19 . -HEA H18 C18 . . -HEA C19 C18 C20 . -HEA C27 C19 H271 . -HEA H273 C27 . . -HEA H272 C27 . . -HEA H271 C27 . . -HEA C20 C19 C21 . -HEA H201 C20 . . -HEA H202 C20 . . -HEA C21 C20 C22 . -HEA H211 C21 . . -HEA H212 C21 . . -HEA C22 C21 C23 . -HEA H22 C22 . . -HEA C23 C22 C24 . -HEA C25 C23 H251 . -HEA H253 C25 . . -HEA H252 C25 . . -HEA H251 C25 . . -HEA C24 C23 H241 . -HEA H243 C24 . . -HEA H242 C24 . . -HEA H241 C24 . END -HEA CHA C1A . ADD -HEA CHB C4A . ADD -HEA CHC C4B . ADD -HEA CHD C4C . ADD -HEA NA C1A . ADD -HEA NB C1B . ADD -HEA NC C1C . ADD -HEA ND C1D . ADD +HEA O2D n/a CGD START +HEA CGD O2D CBD . +HEA O1D CGD . . +HEA CBD CGD CAD . +HEA HBD1 CBD . . +HEA HBD2 CBD . . +HEA CAD CBD C3D . +HEA HAD1 CAD . . +HEA HAD2 CAD . . +HEA C3D CAD C4D . +HEA C2D C3D C1D . +HEA CMD C2D HMD1 . +HEA HMD3 CMD . . +HEA HMD2 CMD . . +HEA HMD1 CMD . . +HEA C1D C2D CHD . +HEA CHD C1D HHD . +HEA HHD CHD . . +HEA C4D C3D ND . +HEA CHA C4D HHA . +HEA HHA CHA . . +HEA ND C4D FE . +HEA FE ND NB . +HEA NC FE C4C . +HEA C4C NC C3C . +HEA C3C C4C C2C . +HEA CAC C3C CBC . +HEA HAC CAC . . +HEA CBC CAC HBC1 . +HEA HBC2 CBC . . +HEA HBC1 CBC . . +HEA C2C C3C C1C . +HEA CMC C2C HMC1 . +HEA HMC3 CMC . . +HEA HMC2 CMC . . +HEA HMC1 CMC . . +HEA C1C C2C CHC . +HEA CHC C1C HHC . +HEA HHC CHC . . +HEA NA FE C4A . +HEA C4A NA C3A . +HEA C3A C4A C2A . +HEA CMA C3A OMA . +HEA HMA CMA . . +HEA OMA CMA . . +HEA C2A C3A C1A . +HEA CAA C2A CBA . +HEA HAA1 CAA . . +HEA HAA2 CAA . . +HEA CBA CAA CGA . +HEA HBA1 CBA . . +HEA HBA2 CBA . . +HEA CGA CBA O1A . +HEA O2A CGA . . +HEA O1A CGA . . +HEA C1A C2A . . +HEA NB FE C4B . +HEA C4B NB C3B . +HEA C3B C4B C11 . +HEA C2B C3B C1B . +HEA CMB C2B HMB1 . +HEA HMB3 CMB . . +HEA HMB2 CMB . . +HEA HMB1 CMB . . +HEA C1B C2B CHB . +HEA CHB C1B HHB . +HEA HHB CHB . . +HEA C11 C3B C12 . +HEA H11 C11 . . +HEA O11 C11 HO1 . +HEA HO1 O11 . . +HEA C12 C11 C13 . +HEA H121 C12 . . +HEA H122 C12 . . +HEA C13 C12 C14 . +HEA H131 C13 . . +HEA H132 C13 . . +HEA C14 C13 C15 . +HEA H14 C14 . . +HEA C15 C14 C16 . +HEA C26 C15 H261 . +HEA H263 C26 . . +HEA H262 C26 . . +HEA H261 C26 . . +HEA C16 C15 C17 . +HEA H161 C16 . . +HEA H162 C16 . . +HEA C17 C16 C18 . +HEA H171 C17 . . +HEA H172 C17 . . +HEA C18 C17 C19 . +HEA H18 C18 . . +HEA C19 C18 C20 . +HEA C27 C19 H271 . +HEA H273 C27 . . +HEA H272 C27 . . +HEA H271 C27 . . +HEA C20 C19 C21 . +HEA H201 C20 . . +HEA H202 C20 . . +HEA C21 C20 C22 . +HEA H211 C21 . . +HEA H212 C21 . . +HEA C22 C21 C23 . +HEA H22 C22 . . +HEA C23 C22 C24 . +HEA C25 C23 H251 . +HEA H253 C25 . . +HEA H252 C25 . . +HEA H251 C25 . . +HEA C24 C23 H241 . +HEA H243 C24 . . +HEA H242 C24 . . +HEA H241 C24 . END +HEA CHA C1A . ADD +HEA CHB C4A . ADD +HEA CHC C4B . ADD +HEA CHD C4C . ADD +HEA NA C1A . ADD +HEA NB C1B . ADD +HEA NC C1C . ADD +HEA ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HEA CHA C(C[5a]C[5a]N[5a])2(H) +HEA CHB C(C[5a]C[5a]N[5a])2(H) +HEA CHC C(C[5a]C[5a]N[5a])2(H) +HEA CHD C(C[5a]C[5a]N[5a])2(H) +HEA NA N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HEA C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HEA C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HEA C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CHO){1|C<3>} +HEA C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEA CMA C(C[5a]C[5a]2)(H)(O) +HEA OMA O(CC[5a]H) +HEA CAA C(C[5a]C[5a]2)(CCHH)(H)2 +HEA CBA C(CC[5a]HH)(COO)(H)2 +HEA CGA C(CCHH)(O)2 +HEA O1A O(CCO) +HEA O2A O(CCO) +HEA NB N[5a](C[5a]C[5a]C)2{2|C<4>} +HEA C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEA C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEA C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHO){1|C<3>} +HEA C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEA CMB C(C[5a]C[5a]2)(H)3 +HEA NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HEA C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HEA C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEA C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HEA C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEA CMC C(C[5a]C[5a]2)(H)3 +HEA CAC C(C[5a]C[5a]2)(CHH)(H) +HEA CBC C(CC[5a]H)(H)2 +HEA ND N[5a](C[5a]C[5a]C)2{2|C<4>} +HEA C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEA C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEA C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HEA C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEA CMD C(C[5a]C[5a]2)(H)3 +HEA CAD C(C[5a]C[5a]2)(CCHH)(H)2 +HEA CBD C(CC[5a]HH)(COO)(H)2 +HEA CGD C(CCHH)(O)2 +HEA O1D O(CCO) +HEA O2D O(CCO) +HEA C11 C(C[5a]C[5a]2)(CCHH)(OH)(H) +HEA O11 O(CC[5a]CH)(H) +HEA C12 C(CC[5a]HO)(CCHH)(H)2 +HEA C13 C(CCHH)(CCH)(H)2 +HEA C14 C(CCHH)(CCC)(H) +HEA C15 C(CCHH)(CH3)(CCH) +HEA C16 C(CCHH)(CCC)(H)2 +HEA C17 C(CCHH)(CCH)(H)2 +HEA C18 C(CCHH)(CCC)(H) +HEA C19 C(CCHH)(CH3)(CCH) +HEA C20 C(CCHH)(CCC)(H)2 +HEA C21 C(CCHH)(CCH)(H)2 +HEA C22 C(CCHH)(CCC)(H) +HEA C23 C(CH3)2(CCH) +HEA C24 C(CCC)(H)3 +HEA C25 C(CCC)(H)3 +HEA C26 C(CCC)(H)3 +HEA C27 C(CCC)(H)3 +HEA HHA H(CC[5a]2) +HEA HHB H(CC[5a]2) +HEA HHC H(CC[5a]2) +HEA HHD H(CC[5a]2) +HEA HMA H(CC[5a]O) +HEA HAA1 H(CC[5a]CH) +HEA HAA2 H(CC[5a]CH) +HEA HBA1 H(CCCH) +HEA HBA2 H(CCCH) +HEA HMB1 H(CC[5a]HH) +HEA HMB2 H(CC[5a]HH) +HEA HMB3 H(CC[5a]HH) +HEA HMC1 H(CC[5a]HH) +HEA HMC2 H(CC[5a]HH) +HEA HMC3 H(CC[5a]HH) +HEA HAC H(CC[5a]C) +HEA HBC1 H(CCH) +HEA HBC2 H(CCH) +HEA HMD1 H(CC[5a]HH) +HEA HMD2 H(CC[5a]HH) +HEA HMD3 H(CC[5a]HH) +HEA HAD1 H(CC[5a]CH) +HEA HAD2 H(CC[5a]CH) +HEA HBD1 H(CCCH) +HEA HBD2 H(CCCH) +HEA H11 H(CC[5a]CO) +HEA HO1 H(OC) +HEA H121 H(CCCH) +HEA H122 H(CCCH) +HEA H131 H(CCCH) +HEA H132 H(CCCH) +HEA H14 H(CCC) +HEA H161 H(CCCH) +HEA H162 H(CCCH) +HEA H171 H(CCCH) +HEA H172 H(CCCH) +HEA H18 H(CCC) +HEA H201 H(CCCH) +HEA H202 H(CCCH) +HEA H211 H(CCCH) +HEA H212 H(CCCH) +HEA H22 H(CCC) +HEA H241 H(CCHH) +HEA H242 H(CCHH) +HEA H243 H(CCHH) +HEA H251 H(CCHH) +HEA H252 H(CCHH) +HEA H253 H(CCHH) +HEA H261 H(CCHH) +HEA H262 H(CCHH) +HEA H263 H(CCHH) +HEA H271 H(CCHH) +HEA H272 H(CCHH) +HEA H273 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HEA NA FE single 1.945 0.020 1.945 0.020 -HEA NB FE single 2.090 0.020 2.090 0.020 -HEA NC FE single 2.090 0.020 2.090 0.020 -HEA FE ND single 2.090 0.020 2.090 0.020 -HEA CHA C1A double 1.483 0.020 1.483 0.020 -HEA CHA C4D single 1.483 0.020 1.483 0.020 -HEA HHA CHA single 1.082 0.013 0.975 0.010 -HEA CHB C4A double 1.483 0.020 1.483 0.020 -HEA CHB C1B single 1.483 0.020 1.483 0.020 -HEA HHB CHB single 1.082 0.013 0.975 0.010 -HEA CHC C4B double 1.483 0.020 1.483 0.020 -HEA CHC C1C single 1.483 0.020 1.483 0.020 -HEA HHC CHC single 1.082 0.013 0.975 0.010 -HEA CHD C4C single 1.483 0.020 1.483 0.020 -HEA CHD C1D double 1.483 0.020 1.483 0.020 -HEA HHD CHD single 1.082 0.013 0.975 0.010 -HEA NA C1A single 1.455 0.020 1.455 0.020 -HEA C4A NA single 1.455 0.020 1.455 0.020 -HEA C1A C2A single 1.490 0.020 1.490 0.020 -HEA C2A C3A double 1.490 0.020 1.490 0.020 -HEA CAA C2A single 1.510 0.020 1.510 0.020 -HEA C3A C4A single 1.490 0.020 1.490 0.020 -HEA CMA C3A single 1.483 0.020 1.483 0.020 -HEA OMA CMA double 1.220 0.020 1.220 0.020 -HEA HMA CMA single 1.082 0.013 0.975 0.010 -HEA CBA CAA single 1.524 0.020 1.524 0.020 -HEA HAA1 CAA single 1.089 0.010 0.989 0.005 -HEA HAA2 CAA single 1.089 0.010 0.989 0.005 -HEA CGA CBA single 1.510 0.020 1.510 0.020 -HEA HBA1 CBA single 1.089 0.010 0.989 0.005 -HEA HBA2 CBA single 1.089 0.010 0.989 0.005 -HEA O1A CGA deloc 1.250 0.020 1.250 0.020 -HEA O2A CGA deloc 1.250 0.020 1.250 0.020 -HEA NB C1B double 1.337 0.020 1.337 0.020 -HEA C4B NB single 1.337 0.020 1.337 0.020 -HEA C1B C2B single 1.490 0.020 1.490 0.020 -HEA C2B C3B double 1.490 0.020 1.490 0.020 -HEA CMB C2B single 1.506 0.020 1.506 0.020 -HEA C3B C4B single 1.490 0.020 1.490 0.020 -HEA C11 C3B single 1.480 0.020 1.480 0.020 -HEA HMB1 CMB single 1.089 0.010 0.989 0.005 -HEA HMB2 CMB single 1.089 0.010 0.989 0.005 -HEA HMB3 CMB single 1.089 0.010 0.989 0.005 -HEA NC C1C single 1.337 0.020 1.337 0.020 -HEA C4C NC single 1.337 0.020 1.337 0.020 -HEA C1C C2C double 1.490 0.020 1.490 0.020 -HEA C2C C3C single 1.490 0.020 1.490 0.020 -HEA CMC C2C single 1.506 0.020 1.506 0.020 -HEA C3C C4C double 1.490 0.020 1.490 0.020 -HEA CAC C3C single 1.483 0.020 1.483 0.020 -HEA HMC1 CMC single 1.089 0.010 0.989 0.005 -HEA HMC2 CMC single 1.089 0.010 0.989 0.005 -HEA HMC3 CMC single 1.089 0.010 0.989 0.005 -HEA CBC CAC double 1.320 0.020 1.320 0.020 -HEA HAC CAC single 1.082 0.013 0.975 0.010 -HEA HBC1 CBC single 1.082 0.013 0.975 0.010 -HEA HBC2 CBC single 1.082 0.013 0.975 0.010 -HEA ND C1D single 1.337 0.020 1.337 0.020 -HEA ND C4D double 1.337 0.020 1.337 0.020 -HEA C1D C2D single 1.490 0.020 1.490 0.020 -HEA C2D C3D double 1.490 0.020 1.490 0.020 -HEA CMD C2D single 1.506 0.020 1.506 0.020 -HEA C4D C3D single 1.490 0.020 1.490 0.020 -HEA C3D CAD single 1.510 0.020 1.510 0.020 -HEA HMD1 CMD single 1.089 0.010 0.989 0.005 -HEA HMD2 CMD single 1.089 0.010 0.989 0.005 -HEA HMD3 CMD single 1.089 0.010 0.989 0.005 -HEA CAD CBD single 1.524 0.020 1.524 0.020 -HEA HAD1 CAD single 1.089 0.010 0.989 0.005 -HEA HAD2 CAD single 1.089 0.010 0.989 0.005 -HEA CBD CGD single 1.510 0.020 1.510 0.020 -HEA HBD1 CBD single 1.089 0.010 0.989 0.005 -HEA HBD2 CBD single 1.089 0.010 0.989 0.005 -HEA O1D CGD deloc 1.250 0.020 1.250 0.020 -HEA CGD O2D deloc 1.250 0.020 1.250 0.020 -HEA O11 C11 single 1.432 0.020 1.432 0.020 -HEA C12 C11 single 1.524 0.020 1.524 0.020 -HEA H11 C11 single 1.089 0.010 0.989 0.005 -HEA HO1 O11 single 0.970 0.012 0.839 0.014 -HEA C13 C12 single 1.524 0.020 1.524 0.020 -HEA H121 C12 single 1.089 0.010 0.989 0.005 -HEA H122 C12 single 1.089 0.010 0.989 0.005 -HEA C14 C13 single 1.510 0.020 1.510 0.020 -HEA H131 C13 single 1.089 0.010 0.989 0.005 -HEA H132 C13 single 1.089 0.010 0.989 0.005 -HEA C15 C14 double 1.340 0.020 1.340 0.020 -HEA H14 C14 single 1.082 0.013 0.975 0.010 -HEA C16 C15 single 1.510 0.020 1.510 0.020 -HEA C26 C15 single 1.500 0.020 1.500 0.020 -HEA C17 C16 single 1.524 0.020 1.524 0.020 -HEA H161 C16 single 1.089 0.010 0.989 0.005 -HEA H162 C16 single 1.089 0.010 0.989 0.005 -HEA C18 C17 single 1.510 0.020 1.510 0.020 -HEA H171 C17 single 1.089 0.010 0.989 0.005 -HEA H172 C17 single 1.089 0.010 0.989 0.005 -HEA C19 C18 double 1.340 0.020 1.340 0.020 -HEA H18 C18 single 1.082 0.013 0.975 0.010 -HEA C20 C19 single 1.510 0.020 1.510 0.020 -HEA C27 C19 single 1.500 0.020 1.500 0.020 -HEA C21 C20 single 1.524 0.020 1.524 0.020 -HEA H201 C20 single 1.089 0.010 0.989 0.005 -HEA H202 C20 single 1.089 0.010 0.989 0.005 -HEA C22 C21 single 1.510 0.020 1.510 0.020 -HEA H211 C21 single 1.089 0.010 0.989 0.005 -HEA H212 C21 single 1.089 0.010 0.989 0.005 -HEA C23 C22 double 1.340 0.020 1.340 0.020 -HEA H22 C22 single 1.082 0.013 0.975 0.010 -HEA C24 C23 single 1.500 0.020 1.500 0.020 -HEA C25 C23 single 1.500 0.020 1.500 0.020 -HEA H241 C24 single 1.089 0.010 0.989 0.005 -HEA H242 C24 single 1.089 0.010 0.989 0.005 -HEA H243 C24 single 1.089 0.010 0.989 0.005 -HEA H251 C25 single 1.089 0.010 0.989 0.005 -HEA H252 C25 single 1.089 0.010 0.989 0.005 -HEA H253 C25 single 1.089 0.010 0.989 0.005 -HEA H261 C26 single 1.089 0.010 0.989 0.005 -HEA H262 C26 single 1.089 0.010 0.989 0.005 -HEA H263 C26 single 1.089 0.010 0.989 0.005 -HEA H271 C27 single 1.089 0.010 0.989 0.005 -HEA H272 C27 single 1.089 0.010 0.989 0.005 -HEA H273 C27 single 1.089 0.010 0.989 0.005 +HEA FE NA SINGLE n 1.97 0.04 1.97 0.04 +HEA FE NB SINGLE n 1.97 0.04 1.97 0.04 +HEA FE NC SINGLE n 1.97 0.04 1.97 0.04 +HEA FE ND SINGLE n 1.97 0.04 1.97 0.04 +HEA CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +HEA CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +HEA CHB C4A DOUBLE n 1.407 0.0200 1.407 0.0200 +HEA CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 +HEA CHC C4B DOUBLE n 1.393 0.0200 1.393 0.0200 +HEA CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +HEA CHD C4C SINGLE n 1.407 0.0200 1.407 0.0200 +HEA CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +HEA NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +HEA NA C4A SINGLE y 1.388 0.0142 1.388 0.0142 +HEA C1A C2A SINGLE y 1.375 0.0146 1.375 0.0146 +HEA C2A C3A DOUBLE y 1.410 0.0200 1.410 0.0200 +HEA C2A CAA SINGLE n 1.499 0.0100 1.499 0.0100 +HEA C3A C4A SINGLE y 1.388 0.0111 1.388 0.0111 +HEA C3A CMA SINGLE n 1.443 0.0123 1.443 0.0123 +HEA CMA OMA DOUBLE n 1.213 0.0100 1.213 0.0100 +HEA CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +HEA CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +HEA CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +HEA CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +HEA NB C1B DOUBLE y 1.350 0.0200 1.350 0.0200 +HEA NB C4B SINGLE y 1.350 0.0200 1.350 0.0200 +HEA C1B C2B SINGLE y 1.361 0.0165 1.361 0.0165 +HEA C2B C3B DOUBLE y 1.375 0.0200 1.375 0.0200 +HEA C2B CMB SINGLE n 1.501 0.0106 1.501 0.0106 +HEA C3B C4B SINGLE y 1.381 0.0200 1.381 0.0200 +HEA C3B C11 SINGLE n 1.510 0.0100 1.510 0.0100 +HEA NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +HEA NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +HEA C1C C2C DOUBLE y 1.379 0.0175 1.379 0.0175 +HEA C2C C3C SINGLE y 1.401 0.0200 1.401 0.0200 +HEA C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +HEA C3C C4C DOUBLE y 1.388 0.0111 1.388 0.0111 +HEA C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +HEA CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +HEA ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +HEA ND C4D DOUBLE y 1.350 0.0200 1.350 0.0200 +HEA C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +HEA C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +HEA C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +HEA C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +HEA C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +HEA CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +HEA CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +HEA CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +HEA CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +HEA C11 O11 SINGLE n 1.435 0.0123 1.435 0.0123 +HEA C11 C12 SINGLE n 1.523 0.0200 1.523 0.0200 +HEA C12 C13 SINGLE n 1.531 0.0110 1.531 0.0110 +HEA C13 C14 SINGLE n 1.501 0.0100 1.501 0.0100 +HEA C14 C15 DOUBLE n 1.334 0.0100 1.334 0.0100 +HEA C15 C16 SINGLE n 1.510 0.0101 1.510 0.0101 +HEA C15 C26 SINGLE n 1.506 0.0100 1.506 0.0100 +HEA C16 C17 SINGLE n 1.530 0.0200 1.530 0.0200 +HEA C17 C18 SINGLE n 1.499 0.0144 1.499 0.0144 +HEA C18 C19 DOUBLE n 1.334 0.0100 1.334 0.0100 +HEA C19 C20 SINGLE n 1.510 0.0101 1.510 0.0101 +HEA C19 C27 SINGLE n 1.506 0.0100 1.506 0.0100 +HEA C20 C21 SINGLE n 1.530 0.0200 1.530 0.0200 +HEA C21 C22 SINGLE n 1.499 0.0144 1.499 0.0144 +HEA C22 C23 DOUBLE n 1.327 0.0100 1.327 0.0100 +HEA C23 C24 SINGLE n 1.497 0.0185 1.497 0.0185 +HEA C23 C25 SINGLE n 1.497 0.0185 1.497 0.0185 +HEA CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +HEA CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +HEA CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +HEA CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +HEA CMA HMA SINGLE n 1.085 0.0150 0.944 0.0188 +HEA CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +HEA CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +HEA CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +HEA CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +HEA CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +HEA CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +HEA CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +HEA CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +HEA CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +HEA CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +HEA CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +HEA CBC HBC1 SINGLE n 1.085 0.0150 0.943 0.0100 +HEA CBC HBC2 SINGLE n 1.085 0.0150 0.943 0.0100 +HEA CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +HEA CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +HEA CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +HEA CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +HEA CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +HEA CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +HEA CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 +HEA C11 H11 SINGLE n 1.092 0.0100 0.995 0.0100 +HEA O11 HO1 SINGLE n 0.972 0.0180 0.853 0.0200 +HEA C12 H121 SINGLE n 1.092 0.0100 0.980 0.0168 +HEA C12 H122 SINGLE n 1.092 0.0100 0.980 0.0168 +HEA C13 H131 SINGLE n 1.092 0.0100 0.981 0.0200 +HEA C13 H132 SINGLE n 1.092 0.0100 0.981 0.0200 +HEA C14 H14 SINGLE n 1.085 0.0150 0.949 0.0200 +HEA C16 H161 SINGLE n 1.092 0.0100 0.979 0.0156 +HEA C16 H162 SINGLE n 1.092 0.0100 0.979 0.0156 +HEA C17 H171 SINGLE n 1.092 0.0100 0.978 0.0196 +HEA C17 H172 SINGLE n 1.092 0.0100 0.978 0.0196 +HEA C18 H18 SINGLE n 1.085 0.0150 0.949 0.0200 +HEA C20 H201 SINGLE n 1.092 0.0100 0.979 0.0156 +HEA C20 H202 SINGLE n 1.092 0.0100 0.979 0.0156 +HEA C21 H211 SINGLE n 1.092 0.0100 0.978 0.0196 +HEA C21 H212 SINGLE n 1.092 0.0100 0.978 0.0196 +HEA C22 H22 SINGLE n 1.085 0.0150 0.949 0.0200 +HEA C24 H241 SINGLE n 1.092 0.0100 0.969 0.0191 +HEA C24 H242 SINGLE n 1.092 0.0100 0.969 0.0191 +HEA C24 H243 SINGLE n 1.092 0.0100 0.969 0.0191 +HEA C25 H251 SINGLE n 1.092 0.0100 0.969 0.0191 +HEA C25 H252 SINGLE n 1.092 0.0100 0.969 0.0191 +HEA C25 H253 SINGLE n 1.092 0.0100 0.969 0.0191 +HEA C26 H261 SINGLE n 1.092 0.0100 0.969 0.0191 +HEA C26 H262 SINGLE n 1.092 0.0100 0.969 0.0191 +HEA C26 H263 SINGLE n 1.092 0.0100 0.969 0.0191 +HEA C27 H271 SINGLE n 1.092 0.0100 0.969 0.0191 +HEA C27 H272 SINGLE n 1.092 0.0100 0.969 0.0191 +HEA C27 H273 SINGLE n 1.092 0.0100 0.969 0.0191 loop_ _chem_comp_angle.comp_id @@ -401,226 +521,226 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HEA O2D CGD O1D 123.000 3.000 -HEA O2D CGD CBD 118.500 3.000 -HEA O1D CGD CBD 118.500 3.000 -HEA CGD CBD HBD1 109.470 3.000 -HEA CGD CBD HBD2 109.470 3.000 -HEA CGD CBD CAD 109.470 3.000 -HEA HBD1 CBD HBD2 107.900 3.000 -HEA HBD1 CBD CAD 109.470 3.000 -HEA HBD2 CBD CAD 109.470 3.000 -HEA CBD CAD HAD1 109.470 3.000 -HEA CBD CAD HAD2 109.470 3.000 -HEA CBD CAD C3D 109.470 3.000 -HEA HAD1 CAD HAD2 107.900 3.000 -HEA HAD1 CAD C3D 109.470 3.000 -HEA HAD2 CAD C3D 109.470 3.000 -HEA CAD C3D C2D 126.000 3.000 -HEA CAD C3D C4D 126.000 3.000 -HEA C2D C3D C4D 108.000 3.000 -HEA C3D C2D CMD 126.000 3.000 -HEA C3D C2D C1D 108.000 3.000 -HEA CMD C2D C1D 126.000 3.000 -HEA C2D CMD HMD3 109.470 3.000 -HEA C2D CMD HMD2 109.470 3.000 -HEA C2D CMD HMD1 109.470 3.000 -HEA HMD3 CMD HMD2 109.470 3.000 -HEA HMD3 CMD HMD1 109.470 3.000 -HEA HMD2 CMD HMD1 109.470 3.000 -HEA C2D C1D CHD 117.000 3.000 -HEA C2D C1D ND 108.000 3.000 -HEA CHD C1D ND 108.000 3.000 -HEA C1D CHD HHD 120.000 3.000 -HEA C1D CHD C4C 120.000 3.000 -HEA HHD CHD C4C 120.000 3.000 -HEA C3D C4D CHA 117.000 3.000 -HEA C3D C4D ND 108.000 3.000 -HEA CHA C4D ND 108.000 3.000 -HEA C4D CHA HHA 120.000 3.000 -HEA C4D CHA C1A 120.000 3.000 -HEA HHA CHA C1A 120.000 3.000 -HEA C4D ND FE 126.000 3.000 -HEA C4D ND C1D 108.000 3.000 -HEA FE ND C1D 126.000 3.000 -HEA ND FE NC 90.000 3.000 -HEA ND FE NA 90.000 3.000 -HEA ND FE NB 180.000 3.000 -HEA NC FE NA 180.000 3.000 -HEA NC FE NB 90.000 3.000 -HEA NA FE NB 90.000 3.000 -HEA FE NC C4C 126.000 3.000 -HEA FE NC C1C 126.000 3.000 -HEA C4C NC C1C 108.000 3.000 -HEA NC C4C C3C 108.000 3.000 -HEA NC C4C CHD 108.000 3.000 -HEA C3C C4C CHD 117.000 3.000 -HEA C4C C3C CAC 117.000 3.000 -HEA C4C C3C C2C 108.000 3.000 -HEA CAC C3C C2C 117.000 3.000 -HEA C3C CAC HAC 120.000 3.000 -HEA C3C CAC CBC 120.000 3.000 -HEA HAC CAC CBC 120.000 3.000 -HEA CAC CBC HBC2 120.000 3.000 -HEA CAC CBC HBC1 120.000 3.000 -HEA HBC2 CBC HBC1 120.000 3.000 -HEA C3C C2C CMC 126.000 3.000 -HEA C3C C2C C1C 108.000 3.000 -HEA CMC C2C C1C 126.000 3.000 -HEA C2C CMC HMC3 109.470 3.000 -HEA C2C CMC HMC2 109.470 3.000 -HEA C2C CMC HMC1 109.470 3.000 -HEA HMC3 CMC HMC2 109.470 3.000 -HEA HMC3 CMC HMC1 109.470 3.000 -HEA HMC2 CMC HMC1 109.470 3.000 -HEA C2C C1C CHC 117.000 3.000 -HEA C2C C1C NC 108.000 3.000 -HEA CHC C1C NC 108.000 3.000 -HEA C1C CHC HHC 120.000 3.000 -HEA C1C CHC C4B 120.000 3.000 -HEA HHC CHC C4B 120.000 3.000 -HEA FE NA C4A 109.500 3.000 -HEA FE NA C1A 109.500 3.000 -HEA C4A NA C1A 109.500 3.000 -HEA NA C4A C3A 108.000 3.000 -HEA NA C4A CHB 108.000 3.000 -HEA C3A C4A CHB 117.000 3.000 -HEA C4A C3A CMA 117.000 3.000 -HEA C4A C3A C2A 108.000 3.000 -HEA CMA C3A C2A 117.000 3.000 -HEA C3A CMA HMA 120.000 3.000 -HEA C3A CMA OMA 120.000 3.000 -HEA HMA CMA OMA 123.000 3.000 -HEA C3A C2A CAA 126.000 3.000 -HEA C3A C2A C1A 108.000 3.000 -HEA CAA C2A C1A 126.000 3.000 -HEA C2A CAA HAA1 109.470 3.000 -HEA C2A CAA HAA2 109.470 3.000 -HEA C2A CAA CBA 109.470 3.000 -HEA HAA1 CAA HAA2 107.900 3.000 -HEA HAA1 CAA CBA 109.470 3.000 -HEA HAA2 CAA CBA 109.470 3.000 -HEA CAA CBA HBA1 109.470 3.000 -HEA CAA CBA HBA2 109.470 3.000 -HEA CAA CBA CGA 109.470 3.000 -HEA HBA1 CBA HBA2 107.900 3.000 -HEA HBA1 CBA CGA 109.470 3.000 -HEA HBA2 CBA CGA 109.470 3.000 -HEA CBA CGA O2A 118.500 3.000 -HEA CBA CGA O1A 118.500 3.000 -HEA O2A CGA O1A 123.000 3.000 -HEA C2A C1A CHA 117.000 3.000 -HEA C2A C1A NA 108.000 3.000 -HEA CHA C1A NA 108.000 3.000 -HEA FE NB C4B 126.000 3.000 -HEA FE NB C1B 126.000 3.000 -HEA C4B NB C1B 108.000 3.000 -HEA NB C4B C3B 108.000 3.000 -HEA NB C4B CHC 108.000 3.000 -HEA C3B C4B CHC 117.000 3.000 -HEA C4B C3B C2B 108.000 3.000 -HEA C4B C3B C11 126.000 3.000 -HEA C2B C3B C11 126.000 3.000 -HEA C3B C2B CMB 126.000 3.000 -HEA C3B C2B C1B 108.000 3.000 -HEA CMB C2B C1B 126.000 3.000 -HEA C2B CMB HMB3 109.470 3.000 -HEA C2B CMB HMB2 109.470 3.000 -HEA C2B CMB HMB1 109.470 3.000 -HEA HMB3 CMB HMB2 109.470 3.000 -HEA HMB3 CMB HMB1 109.470 3.000 -HEA HMB2 CMB HMB1 109.470 3.000 -HEA C2B C1B CHB 117.000 3.000 -HEA C2B C1B NB 108.000 3.000 -HEA CHB C1B NB 108.000 3.000 -HEA C1B CHB HHB 120.000 3.000 -HEA C1B CHB C4A 120.000 3.000 -HEA HHB CHB C4A 120.000 3.000 -HEA C3B C11 H11 109.470 3.000 -HEA C3B C11 O11 109.500 3.000 -HEA C3B C11 C12 109.470 3.000 -HEA H11 C11 O11 109.470 3.000 -HEA H11 C11 C12 108.340 3.000 -HEA O11 C11 C12 109.470 3.000 -HEA C11 O11 HO1 109.470 3.000 -HEA C11 C12 H121 109.470 3.000 -HEA C11 C12 H122 109.470 3.000 -HEA C11 C12 C13 111.000 3.000 -HEA H121 C12 H122 107.900 3.000 -HEA H121 C12 C13 109.470 3.000 -HEA H122 C12 C13 109.470 3.000 -HEA C12 C13 H131 109.470 3.000 -HEA C12 C13 H132 109.470 3.000 -HEA C12 C13 C14 109.470 3.000 -HEA H131 C13 H132 107.900 3.000 -HEA H131 C13 C14 109.470 3.000 -HEA H132 C13 C14 109.470 3.000 -HEA C13 C14 H14 120.000 3.000 -HEA C13 C14 C15 120.500 3.000 -HEA H14 C14 C15 120.000 3.000 -HEA C14 C15 C26 120.000 3.000 -HEA C14 C15 C16 120.000 3.000 -HEA C26 C15 C16 120.000 3.000 -HEA C15 C26 H263 109.470 3.000 -HEA C15 C26 H262 109.470 3.000 -HEA C15 C26 H261 109.470 3.000 -HEA H263 C26 H262 109.470 3.000 -HEA H263 C26 H261 109.470 3.000 -HEA H262 C26 H261 109.470 3.000 -HEA C15 C16 H161 109.470 3.000 -HEA C15 C16 H162 109.470 3.000 -HEA C15 C16 C17 109.470 3.000 -HEA H161 C16 H162 107.900 3.000 -HEA H161 C16 C17 109.470 3.000 -HEA H162 C16 C17 109.470 3.000 -HEA C16 C17 H171 109.470 3.000 -HEA C16 C17 H172 109.470 3.000 -HEA C16 C17 C18 109.470 3.000 -HEA H171 C17 H172 107.900 3.000 -HEA H171 C17 C18 109.470 3.000 -HEA H172 C17 C18 109.470 3.000 -HEA C17 C18 H18 120.000 3.000 -HEA C17 C18 C19 120.500 3.000 -HEA H18 C18 C19 120.000 3.000 -HEA C18 C19 C27 120.000 3.000 -HEA C18 C19 C20 120.000 3.000 -HEA C27 C19 C20 120.000 3.000 -HEA C19 C27 H273 109.470 3.000 -HEA C19 C27 H272 109.470 3.000 -HEA C19 C27 H271 109.470 3.000 -HEA H273 C27 H272 109.470 3.000 -HEA H273 C27 H271 109.470 3.000 -HEA H272 C27 H271 109.470 3.000 -HEA C19 C20 H201 109.470 3.000 -HEA C19 C20 H202 109.470 3.000 -HEA C19 C20 C21 109.470 3.000 -HEA H201 C20 H202 107.900 3.000 -HEA H201 C20 C21 109.470 3.000 -HEA H202 C20 C21 109.470 3.000 -HEA C20 C21 H211 109.470 3.000 -HEA C20 C21 H212 109.470 3.000 -HEA C20 C21 C22 109.470 3.000 -HEA H211 C21 H212 107.900 3.000 -HEA H211 C21 C22 109.470 3.000 -HEA H212 C21 C22 109.470 3.000 -HEA C21 C22 H22 120.000 3.000 -HEA C21 C22 C23 120.500 3.000 -HEA H22 C22 C23 120.000 3.000 -HEA C22 C23 C25 120.000 3.000 -HEA C22 C23 C24 120.000 3.000 -HEA C25 C23 C24 120.000 3.000 -HEA C23 C25 H253 109.470 3.000 -HEA C23 C25 H252 109.470 3.000 -HEA C23 C25 H251 109.470 3.000 -HEA H253 C25 H252 109.470 3.000 -HEA H253 C25 H251 109.470 3.000 -HEA H252 C25 H251 109.470 3.000 -HEA C23 C24 H243 109.470 3.000 -HEA C23 C24 H242 109.470 3.000 -HEA C23 C24 H241 109.470 3.000 -HEA H243 C24 H242 109.470 3.000 -HEA H243 C24 H241 109.470 3.000 -HEA H242 C24 H241 109.470 3.000 +HEA FE NA C1A 127.1020 5.0 +HEA FE NA C4A 127.1020 5.0 +HEA FE NB C1B 127.3755 5.0 +HEA FE NB C4B 127.3755 5.0 +HEA FE NC C1C 127.1020 5.0 +HEA FE NC C4C 127.1020 5.0 +HEA FE ND C1D 127.3755 5.0 +HEA FE ND C4D 127.3755 5.0 +HEA C1A CHA C4D 124.237 3.00 +HEA C1A CHA HHA 117.882 3.00 +HEA C4D CHA HHA 117.882 3.00 +HEA C4A CHB C1B 124.237 3.00 +HEA C4A CHB HHB 117.882 3.00 +HEA C1B CHB HHB 117.882 3.00 +HEA C4B CHC C1C 124.237 3.00 +HEA C4B CHC HHC 117.882 3.00 +HEA C1C CHC HHC 117.882 3.00 +HEA C4C CHD C1D 124.237 3.00 +HEA C4C CHD HHD 117.882 3.00 +HEA C1D CHD HHD 117.882 3.00 +HEA C1A NA C4A 105.796 3.00 +HEA CHA C1A NA 122.477 3.00 +HEA CHA C1A C2A 128.232 3.00 +HEA NA C1A C2A 109.291 1.50 +HEA C1A C2A C3A 108.186 3.00 +HEA C1A C2A CAA 126.072 3.00 +HEA C3A C2A CAA 125.741 1.55 +HEA C2A C3A C4A 107.432 3.00 +HEA C2A C3A CMA 124.148 3.00 +HEA C4A C3A CMA 128.419 3.00 +HEA CHB C4A NA 121.757 3.00 +HEA CHB C4A C3A 128.949 3.00 +HEA NA C4A C3A 109.294 2.29 +HEA C3A CMA OMA 125.241 2.01 +HEA C3A CMA HMA 117.196 1.50 +HEA OMA CMA HMA 117.560 1.50 +HEA C2A CAA CBA 113.932 3.00 +HEA C2A CAA HAA1 109.001 1.50 +HEA C2A CAA HAA2 109.001 1.50 +HEA CBA CAA HAA1 108.631 1.50 +HEA CBA CAA HAA2 108.631 1.50 +HEA HAA1 CAA HAA2 107.419 2.31 +HEA CAA CBA CGA 114.716 3.00 +HEA CAA CBA HBA1 108.790 1.50 +HEA CAA CBA HBA2 108.790 1.50 +HEA CGA CBA HBA1 108.586 1.50 +HEA CGA CBA HBA2 108.586 1.50 +HEA HBA1 CBA HBA2 107.505 1.50 +HEA CBA CGA O1A 117.968 3.00 +HEA CBA CGA O2A 117.968 3.00 +HEA O1A CGA O2A 124.063 1.82 +HEA C1B NB C4B 105.249 3.00 +HEA CHB C1B NB 122.751 3.00 +HEA CHB C1B C2B 128.506 3.00 +HEA NB C1B C2B 108.743 1.50 +HEA C1B C2B C3B 108.632 3.00 +HEA C1B C2B CMB 126.744 1.50 +HEA C3B C2B CMB 124.624 3.00 +HEA C2B C3B C4B 108.632 3.00 +HEA C2B C3B C11 125.684 3.00 +HEA C4B C3B C11 125.684 3.00 +HEA CHC C4B NB 122.751 3.00 +HEA CHC C4B C3B 128.506 3.00 +HEA NB C4B C3B 108.743 1.50 +HEA C2B CMB HMB1 109.572 1.50 +HEA C2B CMB HMB2 109.572 1.50 +HEA C2B CMB HMB3 109.572 1.50 +HEA HMB1 CMB HMB2 109.322 1.87 +HEA HMB1 CMB HMB3 109.322 1.87 +HEA HMB2 CMB HMB3 109.322 1.87 +HEA C1C NC C4C 105.796 3.00 +HEA CHC C1C NC 122.477 3.00 +HEA CHC C1C C2C 128.232 3.00 +HEA NC C1C C2C 109.291 1.50 +HEA C1C C2C C3C 108.186 3.00 +HEA C1C C2C CMC 126.778 1.50 +HEA C3C C2C CMC 125.036 3.00 +HEA C2C C3C C4C 107.432 3.00 +HEA C2C C3C CAC 125.770 3.00 +HEA C4C C3C CAC 126.798 3.00 +HEA CHD C4C NC 121.757 3.00 +HEA CHD C4C C3C 128.949 3.00 +HEA NC C4C C3C 109.294 2.29 +HEA C2C CMC HMC1 109.572 1.50 +HEA C2C CMC HMC2 109.572 1.50 +HEA C2C CMC HMC3 109.572 1.50 +HEA HMC1 CMC HMC2 109.322 1.87 +HEA HMC1 CMC HMC3 109.322 1.87 +HEA HMC2 CMC HMC3 109.322 1.87 +HEA C3C CAC CBC 127.109 3.00 +HEA C3C CAC HAC 116.019 1.61 +HEA CBC CAC HAC 116.872 2.59 +HEA CAC CBC HBC1 119.970 1.50 +HEA CAC CBC HBC2 119.970 1.50 +HEA HBC1 CBC HBC2 120.061 1.50 +HEA C1D ND C4D 105.249 3.00 +HEA CHD C1D ND 122.751 3.00 +HEA CHD C1D C2D 128.506 3.00 +HEA ND C1D C2D 108.743 1.50 +HEA C1D C2D C3D 108.632 3.00 +HEA C1D C2D CMD 126.624 1.50 +HEA C3D C2D CMD 124.744 3.00 +HEA C2D C3D C4D 108.632 3.00 +HEA C2D C3D CAD 125.990 1.50 +HEA C4D C3D CAD 125.377 3.00 +HEA CHA C4D ND 122.751 3.00 +HEA CHA C4D C3D 128.506 3.00 +HEA ND C4D C3D 108.743 1.50 +HEA C2D CMD HMD1 109.572 1.50 +HEA C2D CMD HMD2 109.572 1.50 +HEA C2D CMD HMD3 109.572 1.50 +HEA HMD1 CMD HMD2 109.322 1.87 +HEA HMD1 CMD HMD3 109.322 1.87 +HEA HMD2 CMD HMD3 109.322 1.87 +HEA C3D CAD CBD 113.932 3.00 +HEA C3D CAD HAD1 109.001 1.50 +HEA C3D CAD HAD2 109.001 1.50 +HEA CBD CAD HAD1 108.631 1.50 +HEA CBD CAD HAD2 108.631 1.50 +HEA HAD1 CAD HAD2 107.419 2.31 +HEA CAD CBD CGD 114.716 3.00 +HEA CAD CBD HBD1 108.790 1.50 +HEA CAD CBD HBD2 108.790 1.50 +HEA CGD CBD HBD1 108.586 1.50 +HEA CGD CBD HBD2 108.586 1.50 +HEA HBD1 CBD HBD2 107.505 1.50 +HEA CBD CGD O1D 117.968 3.00 +HEA CBD CGD O2D 117.968 3.00 +HEA O1D CGD O2D 124.063 1.82 +HEA C3B C11 O11 108.273 2.37 +HEA C3B C11 C12 111.578 1.85 +HEA C3B C11 H11 108.777 1.50 +HEA O11 C11 C12 110.778 3.00 +HEA O11 C11 H11 108.156 1.50 +HEA C12 C11 H11 107.263 1.50 +HEA C11 O11 HO1 108.896 3.00 +HEA C11 C12 C13 113.393 3.00 +HEA C11 C12 H121 108.970 1.50 +HEA C11 C12 H122 108.970 1.50 +HEA C13 C12 H121 108.873 1.50 +HEA C13 C12 H122 108.873 1.50 +HEA H121 C12 H122 107.693 2.03 +HEA C12 C13 C14 113.337 3.00 +HEA C12 C13 H131 108.870 1.50 +HEA C12 C13 H132 108.870 1.50 +HEA C14 C13 H131 109.189 1.50 +HEA C14 C13 H132 109.189 1.50 +HEA H131 C13 H132 107.682 2.95 +HEA C13 C14 C15 128.138 1.50 +HEA C13 C14 H14 115.645 2.32 +HEA C15 C14 H14 116.218 1.50 +HEA C14 C15 C16 121.019 1.50 +HEA C14 C15 C26 123.875 1.50 +HEA C16 C15 C26 115.106 1.50 +HEA C15 C16 C17 113.569 3.00 +HEA C15 C16 H161 108.787 1.50 +HEA C15 C16 H162 108.787 1.50 +HEA C17 C16 H161 108.900 1.50 +HEA C17 C16 H162 108.900 1.50 +HEA H161 C16 H162 107.670 1.50 +HEA C16 C17 C18 112.257 3.00 +HEA C16 C17 H171 109.163 1.50 +HEA C16 C17 H172 109.163 1.50 +HEA C18 C17 H171 109.189 1.50 +HEA C18 C17 H172 109.189 1.50 +HEA H171 C17 H172 107.682 2.95 +HEA C17 C18 C19 128.138 1.50 +HEA C17 C18 H18 115.645 2.32 +HEA C19 C18 H18 116.218 1.50 +HEA C18 C19 C20 121.019 1.50 +HEA C18 C19 C27 123.875 1.50 +HEA C20 C19 C27 115.106 1.50 +HEA C19 C20 C21 113.569 3.00 +HEA C19 C20 H201 108.787 1.50 +HEA C19 C20 H202 108.787 1.50 +HEA C21 C20 H201 108.900 1.50 +HEA C21 C20 H202 108.900 1.50 +HEA H201 C20 H202 107.670 1.50 +HEA C20 C21 C22 112.257 3.00 +HEA C20 C21 H211 109.163 1.50 +HEA C20 C21 H212 109.163 1.50 +HEA C22 C21 H211 109.189 1.50 +HEA C22 C21 H212 109.189 1.50 +HEA H211 C21 H212 107.682 2.95 +HEA C21 C22 C23 128.168 1.83 +HEA C21 C22 H22 115.670 2.32 +HEA C23 C22 H22 116.162 1.50 +HEA C22 C23 C24 122.695 2.79 +HEA C22 C23 C25 122.691 2.79 +HEA C24 C23 C25 114.605 1.50 +HEA C23 C24 H241 109.631 1.50 +HEA C23 C24 H242 109.631 1.50 +HEA C23 C24 H243 109.631 1.50 +HEA H241 C24 H242 109.310 2.16 +HEA H241 C24 H243 109.310 2.16 +HEA H242 C24 H243 109.310 2.16 +HEA C23 C25 H251 109.631 1.50 +HEA C23 C25 H252 109.631 1.50 +HEA C23 C25 H253 109.631 1.50 +HEA H251 C25 H252 109.310 2.16 +HEA H251 C25 H253 109.310 2.16 +HEA H252 C25 H253 109.310 2.16 +HEA C15 C26 H261 109.593 1.50 +HEA C15 C26 H262 109.593 1.50 +HEA C15 C26 H263 109.593 1.50 +HEA H261 C26 H262 109.310 2.16 +HEA H261 C26 H263 109.310 2.16 +HEA H262 C26 H263 109.310 2.16 +HEA C19 C27 H271 109.593 1.50 +HEA C19 C27 H272 109.593 1.50 +HEA C19 C27 H273 109.593 1.50 +HEA H271 C27 H272 109.310 2.16 +HEA H271 C27 H273 109.310 2.16 +HEA H272 C27 H273 109.310 2.16 +HEA NB FE NA 90.1 6.05 +HEA NB FE ND 180.0 9.32 +HEA NB FE NC 90.1 6.05 +HEA NA FE ND 90.1 6.05 +HEA NA FE NC 180.0 9.32 +HEA ND FE NC 90.1 6.05 loop_ _chem_comp_tor.comp_id @@ -632,68 +752,64 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HEA var_1 O2D CGD CBD CAD 106.202 20.000 3 -HEA var_2 CGD CBD CAD C3D 177.076 20.000 3 -HEA var_3 CBD CAD C3D C4D -126.733 20.000 2 -HEA CONST_1 CAD C3D C2D C1D 150.000 0.000 0 -HEA var_4 C3D C2D CMD HMD1 -4.281 20.000 1 -HEA CONST_2 C3D C2D C1D CHD 180.000 0.000 0 -HEA var_5 C2D C1D CHD C4C -150.000 20.000 1 -HEA var_6 C1D CHD C4C NC -30.000 20.000 1 -HEA CONST_3 CAD C3D C4D ND 180.000 0.000 0 -HEA var_7 C3D C4D CHA C1A 150.000 20.000 1 -HEA var_8 C4D CHA C1A C2A -150.000 20.000 1 -HEA CONST_4 C3D C4D ND FE 180.000 0.000 0 -HEA CONST_5 C4D ND C1D C2D 0.000 0.000 0 -HEA var_9 C1D ND FE NC 0.000 20.000 1 -HEA var_10 C4C NC FE ND 0.000 20.000 1 -HEA CONST_6 FE NC C1C C2C 180.000 0.000 0 -HEA CONST_7 FE NC C4C C3C 180.000 0.000 0 -HEA CONST_8 NC C4C C3C C2C 0.000 0.000 0 -HEA var_11 C4C C3C CAC CBC 137.192 20.000 1 -HEA CONST_9 C3C CAC CBC HBC1 0.014 0.000 0 -HEA CONST_10 C4C C3C C2C C1C 0.000 0.000 0 -HEA var_12 C3C C2C CMC HMC1 7.466 20.000 1 -HEA CONST_11 C3C C2C C1C CHC 180.000 0.000 0 -HEA var_13 C2C C1C CHC C4B 180.000 20.000 1 -HEA var_14 C1C CHC C4B NB 0.000 20.000 1 -HEA var_15 C1A NA FE ND 0.000 20.000 1 -HEA CONST_12 FE NA C1A C2A 180.000 0.000 0 -HEA CONST_13 FE NA C4A C3A 180.000 0.000 0 -HEA CONST_14 NA C4A C3A C2A 0.000 0.000 0 -HEA var_16 C4A C3A CMA OMA 0.415 20.000 1 -HEA CONST_15 C4A C3A C2A C1A 0.000 0.000 0 -HEA var_17 C3A C2A CAA CBA 68.969 20.000 2 -HEA var_18 C2A CAA CBA CGA 171.146 20.000 3 -HEA var_19 CAA CBA CGA O1A 145.964 20.000 3 -HEA CONST_16 C3A C2A C1A CHA 180.000 0.000 0 -HEA var_20 C4B NB FE NC 0.000 20.000 1 -HEA CONST_17 FE NB C1B C2B 180.000 0.000 0 -HEA CONST_18 FE NB C4B C3B 180.000 0.000 0 -HEA CONST_19 NB C4B C3B C11 180.000 0.000 0 -HEA CONST_20 C4B C3B C2B C1B 0.000 0.000 0 -HEA var_21 C3B C2B CMB HMB1 -2.552 20.000 1 -HEA CONST_21 C3B C2B C1B CHB 180.000 0.000 0 -HEA var_22 C2B C1B CHB C4A 180.000 20.000 1 -HEA var_23 C1B CHB C4A NA -30.000 20.000 1 -HEA var_24 C4B C3B C11 C12 74.224 20.000 1 -HEA var_25 C3B C11 O11 HO1 -179.955 20.000 1 -HEA var_26 C3B C11 C12 C13 166.717 20.000 3 -HEA var_27 C11 C12 C13 C14 173.213 20.000 3 -HEA var_28 C12 C13 C14 C15 111.708 20.000 1 -HEA CONST_22 C13 C14 C15 C16 176.384 0.000 0 -HEA var_29 C14 C15 C26 H261 179.988 20.000 1 -HEA var_30 C14 C15 C16 C17 -83.002 20.000 3 -HEA var_31 C15 C16 C17 C18 -66.502 20.000 3 -HEA var_32 C16 C17 C18 C19 -110.250 20.000 1 -HEA CONST_23 C17 C18 C19 C20 179.069 0.000 0 -HEA var_33 C18 C19 C27 H271 179.967 20.000 1 -HEA var_34 C18 C19 C20 C21 -110.333 20.000 3 -HEA var_35 C19 C20 C21 C22 69.131 20.000 3 -HEA var_36 C20 C21 C22 C23 141.433 20.000 1 -HEA CONST_24 C21 C22 C23 C24 -17.422 0.000 0 -HEA var_37 C22 C23 C25 H251 179.971 20.000 1 -HEA var_38 C22 C23 C24 H241 -179.973 20.000 1 +HEA sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +HEA sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +HEA sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +HEA sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +HEA const_0 CHB C1B NB C4B 180.000 0.0 1 +HEA const_1 CHC C4B NB C1B 180.000 0.0 1 +HEA const_2 CHB C1B C2B CMB 0.000 0.0 1 +HEA const_3 CMB C2B C3B C11 0.000 0.0 1 +HEA sp2_sp3_2 C1B C2B CMB HMB1 150.000 20.0 6 +HEA const_4 C11 C3B C4B CHC 0.000 0.0 1 +HEA sp2_sp3_3 C2B C3B C11 O11 150.000 20.0 6 +HEA sp2_sp2_3 NB C1B CHB C4A 0.000 5.0 2 +HEA sp2_sp2_4 NA C4A CHB C1B 0.000 5.0 2 +HEA const_5 CHC C1C NC C4C 180.000 0.0 1 +HEA const_6 CHD C4C NC C1C 180.000 0.0 1 +HEA const_7 CHC C1C C2C CMC 0.000 0.0 1 +HEA const_8 CMC C2C C3C CAC 0.000 0.0 1 +HEA sp2_sp3_4 C1C C2C CMC HMC1 150.000 20.0 6 +HEA const_9 CAC C3C C4C CHD 0.000 0.0 1 +HEA sp2_sp2_5 C2C C3C CAC CBC 180.000 5.0 2 +HEA sp2_sp2_6 C3C CAC CBC HBC1 180.000 5.0 2 +HEA sp2_sp2_7 NB C4B CHC C1C 0.000 5.0 2 +HEA sp2_sp2_8 NC C1C CHC C4B 0.000 5.0 2 +HEA const_10 CHD C1D ND C4D 180.000 0.0 1 +HEA const_11 CHA C4D ND C1D 180.000 0.0 1 +HEA const_12 CHD C1D C2D CMD 0.000 0.0 1 +HEA const_13 CMD C2D C3D CAD 0.000 0.0 1 +HEA sp2_sp3_5 C1D C2D CMD HMD1 150.000 20.0 6 +HEA const_14 CAD C3D C4D CHA 0.000 0.0 1 +HEA sp2_sp3_6 C2D C3D CAD CBD -90.000 20.0 6 +HEA sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +HEA sp2_sp3_7 O1D CGD CBD CAD 120.000 20.0 6 +HEA sp2_sp2_9 NC C4C CHD C1D 0.000 5.0 2 +HEA sp2_sp2_10 ND C1D CHD C4C 0.000 5.0 2 +HEA sp3_sp3_3 C12 C11 O11 HO1 60.000 10.0 3 +HEA sp3_sp3_4 O11 C11 C12 C13 60.000 10.0 3 +HEA sp3_sp3_5 C11 C12 C13 C14 180.000 10.0 3 +HEA sp2_sp3_8 C15 C14 C13 C12 120.000 20.0 6 +HEA sp2_sp2_11 C13 C14 C15 C16 180.000 5.0 2 +HEA sp2_sp3_9 C14 C15 C16 C17 120.000 20.0 6 +HEA sp2_sp3_10 C14 C15 C26 H261 0.000 20.0 6 +HEA sp3_sp3_6 C15 C16 C17 C18 180.000 10.0 3 +HEA sp2_sp3_11 C19 C18 C17 C16 120.000 20.0 6 +HEA sp2_sp2_12 C17 C18 C19 C20 180.000 5.0 2 +HEA const_15 CHA C1A NA C4A 180.000 0.0 1 +HEA const_16 CHB C4A NA C1A 180.000 0.0 1 +HEA sp2_sp3_12 C18 C19 C20 C21 120.000 20.0 6 +HEA sp2_sp3_13 C18 C19 C27 H271 0.000 20.0 6 +HEA sp3_sp3_7 C19 C20 C21 C22 180.000 10.0 3 +HEA sp2_sp3_14 C23 C22 C21 C20 120.000 20.0 6 +HEA sp2_sp2_13 C21 C22 C23 C24 180.000 5.0 2 +HEA sp2_sp3_15 C22 C23 C24 H241 0.000 20.0 6 +HEA sp2_sp3_16 C22 C23 C25 H251 0.000 20.0 6 +HEA const_17 CHA C1A C2A CAA 0.000 0.0 1 +HEA sp2_sp3_17 C1A C2A CAA CBA -90.000 20.0 6 +HEA const_18 CAA C2A C3A CMA 0.000 0.0 1 +HEA const_19 CMA C3A C4A CHB 0.000 0.0 1 +HEA sp2_sp2_14 C2A C3A CMA OMA 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -703,113 +819,159 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -HEA chir_01 NA FE C1A C4A negativ -HEA chir_02 C11 C3B O11 C12 negativ -HEA chir_03 FE ND NB NC cross2 +HEA chir_1 C11 O11 C3B C12 positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HEA plan-1 CHA 0.020 -HEA plan-1 C1A 0.020 -HEA plan-1 C4D 0.020 -HEA plan-1 HHA 0.020 -HEA plan-2 CHB 0.020 -HEA plan-2 C4A 0.020 -HEA plan-2 C1B 0.020 -HEA plan-2 HHB 0.020 -HEA plan-3 CHC 0.020 -HEA plan-3 C4B 0.020 -HEA plan-3 C1C 0.020 -HEA plan-3 HHC 0.020 -HEA plan-4 CHD 0.020 -HEA plan-4 C4C 0.020 -HEA plan-4 C1D 0.020 -HEA plan-4 HHD 0.020 -HEA plan-5 C1A 0.020 -HEA plan-5 CHA 0.020 -HEA plan-5 NA 0.020 -HEA plan-5 C2A 0.020 -HEA plan-5 C3A 0.020 -HEA plan-5 C4A 0.020 -HEA plan-5 CAA 0.020 -HEA plan-5 CMA 0.020 -HEA plan-5 CHB 0.020 -HEA plan-5 HHA 0.020 -HEA plan-5 HMA 0.020 -HEA plan-5 HHB 0.020 -HEA plan-6 CMA 0.020 -HEA plan-6 C3A 0.020 -HEA plan-6 OMA 0.020 -HEA plan-6 HMA 0.020 -HEA plan-7 CGA 0.020 -HEA plan-7 CBA 0.020 -HEA plan-7 O1A 0.020 -HEA plan-7 O2A 0.020 -HEA plan-8 NB 0.020 -HEA plan-8 FE 0.020 -HEA plan-8 C1B 0.020 -HEA plan-8 C4B 0.020 -HEA plan-8 C2B 0.020 -HEA plan-8 C3B 0.020 -HEA plan-8 CHB 0.020 -HEA plan-8 CMB 0.020 -HEA plan-8 C11 0.020 -HEA plan-8 CHC 0.020 -HEA plan-8 HHB 0.020 -HEA plan-8 HHC 0.020 -HEA plan-9 NC 0.020 -HEA plan-9 FE 0.020 -HEA plan-9 C1C 0.020 -HEA plan-9 C4C 0.020 -HEA plan-9 C2C 0.020 -HEA plan-9 C3C 0.020 -HEA plan-9 CHC 0.020 -HEA plan-9 CMC 0.020 -HEA plan-9 CAC 0.020 -HEA plan-9 CHD 0.020 -HEA plan-9 HHC 0.020 -HEA plan-9 HAC 0.020 -HEA plan-9 HHD 0.020 -HEA plan-10 CAC 0.020 -HEA plan-10 C3C 0.020 -HEA plan-10 CBC 0.020 -HEA plan-10 HAC 0.020 -HEA plan-10 HBC1 0.020 -HEA plan-10 HBC2 0.020 -HEA plan-11 ND 0.020 -HEA plan-11 FE 0.020 -HEA plan-11 C1D 0.020 -HEA plan-11 C4D 0.020 -HEA plan-11 C2D 0.020 -HEA plan-11 C3D 0.020 -HEA plan-11 CHD 0.020 -HEA plan-11 CMD 0.020 -HEA plan-11 CAD 0.020 -HEA plan-11 CHA 0.020 -HEA plan-11 HHD 0.020 -HEA plan-11 HHA 0.020 -HEA plan-12 CGD 0.020 -HEA plan-12 CBD 0.020 -HEA plan-12 O1D 0.020 -HEA plan-12 O2D 0.020 -HEA plan-13 C14 0.020 -HEA plan-13 C13 0.020 -HEA plan-13 C15 0.020 -HEA plan-13 H14 0.020 -HEA plan-13 C16 0.020 -HEA plan-13 C26 0.020 -HEA plan-14 C18 0.020 -HEA plan-14 C17 0.020 -HEA plan-14 C19 0.020 -HEA plan-14 H18 0.020 -HEA plan-14 C20 0.020 -HEA plan-14 C27 0.020 -HEA plan-15 C22 0.020 -HEA plan-15 C21 0.020 -HEA plan-15 C23 0.020 -HEA plan-15 H22 0.020 -HEA plan-15 C24 0.020 -HEA plan-15 C25 0.020 +HEA plan-20 FE 0.060 +HEA plan-20 NA 0.060 +HEA plan-20 C1A 0.060 +HEA plan-20 C4A 0.060 +HEA plan-21 FE 0.060 +HEA plan-21 NB 0.060 +HEA plan-21 C1B 0.060 +HEA plan-21 C4B 0.060 +HEA plan-22 FE 0.060 +HEA plan-22 NC 0.060 +HEA plan-22 C1C 0.060 +HEA plan-22 C4C 0.060 +HEA plan-23 FE 0.060 +HEA plan-23 ND 0.060 +HEA plan-23 C1D 0.060 +HEA plan-23 C4D 0.060 +HEA plan-1 C11 0.020 +HEA plan-1 C1B 0.020 +HEA plan-1 C2B 0.020 +HEA plan-1 C3B 0.020 +HEA plan-1 C4B 0.020 +HEA plan-1 CHB 0.020 +HEA plan-1 CHC 0.020 +HEA plan-1 CMB 0.020 +HEA plan-1 NB 0.020 +HEA plan-2 C1C 0.020 +HEA plan-2 C2C 0.020 +HEA plan-2 C3C 0.020 +HEA plan-2 C4C 0.020 +HEA plan-2 CAC 0.020 +HEA plan-2 CHC 0.020 +HEA plan-2 CHD 0.020 +HEA plan-2 CMC 0.020 +HEA plan-2 NC 0.020 +HEA plan-3 C1D 0.020 +HEA plan-3 C2D 0.020 +HEA plan-3 C3D 0.020 +HEA plan-3 C4D 0.020 +HEA plan-3 CAD 0.020 +HEA plan-3 CHA 0.020 +HEA plan-3 CHD 0.020 +HEA plan-3 CMD 0.020 +HEA plan-3 ND 0.020 +HEA plan-4 C1A 0.020 +HEA plan-4 C2A 0.020 +HEA plan-4 C3A 0.020 +HEA plan-4 C4A 0.020 +HEA plan-4 CAA 0.020 +HEA plan-4 CHA 0.020 +HEA plan-4 CHB 0.020 +HEA plan-4 CMA 0.020 +HEA plan-4 NA 0.020 +HEA plan-5 C1A 0.020 +HEA plan-5 C4D 0.020 +HEA plan-5 CHA 0.020 +HEA plan-5 HHA 0.020 +HEA plan-6 C1B 0.020 +HEA plan-6 C4A 0.020 +HEA plan-6 CHB 0.020 +HEA plan-6 HHB 0.020 +HEA plan-7 C1C 0.020 +HEA plan-7 C4B 0.020 +HEA plan-7 CHC 0.020 +HEA plan-7 HHC 0.020 +HEA plan-8 C1D 0.020 +HEA plan-8 C4C 0.020 +HEA plan-8 CHD 0.020 +HEA plan-8 HHD 0.020 +HEA plan-9 C3A 0.020 +HEA plan-9 CMA 0.020 +HEA plan-9 HMA 0.020 +HEA plan-9 OMA 0.020 +HEA plan-10 CBA 0.020 +HEA plan-10 CGA 0.020 +HEA plan-10 O1A 0.020 +HEA plan-10 O2A 0.020 +HEA plan-11 C3C 0.020 +HEA plan-11 CAC 0.020 +HEA plan-11 CBC 0.020 +HEA plan-11 HAC 0.020 +HEA plan-12 CAC 0.020 +HEA plan-12 CBC 0.020 +HEA plan-12 HBC1 0.020 +HEA plan-12 HBC2 0.020 +HEA plan-13 CBD 0.020 +HEA plan-13 CGD 0.020 +HEA plan-13 O1D 0.020 +HEA plan-13 O2D 0.020 +HEA plan-14 C13 0.020 +HEA plan-14 C14 0.020 +HEA plan-14 C15 0.020 +HEA plan-14 H14 0.020 +HEA plan-15 C14 0.020 +HEA plan-15 C15 0.020 +HEA plan-15 C16 0.020 +HEA plan-15 C26 0.020 +HEA plan-16 C17 0.020 +HEA plan-16 C18 0.020 +HEA plan-16 C19 0.020 +HEA plan-16 H18 0.020 +HEA plan-17 C18 0.020 +HEA plan-17 C19 0.020 +HEA plan-17 C20 0.020 +HEA plan-17 C27 0.020 +HEA plan-18 C21 0.020 +HEA plan-18 C22 0.020 +HEA plan-18 C23 0.020 +HEA plan-18 H22 0.020 +HEA plan-19 C22 0.020 +HEA plan-19 C23 0.020 +HEA plan-19 C24 0.020 +HEA plan-19 C25 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HEA ring-1 NB YES +HEA ring-1 C1B YES +HEA ring-1 C2B YES +HEA ring-1 C3B YES +HEA ring-1 C4B YES +HEA ring-2 NC YES +HEA ring-2 C1C YES +HEA ring-2 C2C YES +HEA ring-2 C3C YES +HEA ring-2 C4C YES +HEA ring-3 ND YES +HEA ring-3 C1D YES +HEA ring-3 C2D YES +HEA ring-3 C3D YES +HEA ring-3 C4D YES +HEA ring-4 NA YES +HEA ring-4 C1A YES +HEA ring-4 C2A YES +HEA ring-4 C3A YES +HEA ring-4 C4A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HEA acedrg 311 'dictionary generator' +HEA 'acedrg_database' 12 'data source' +HEA rdkit 2019.09.1 'Chemoinformatics tool' +HEA servalcat 0.4.93 'optimization tool' +HEA metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HEB.cif b/h/HEB.cif index 0dad330c3..acdc8bd38 100644 --- a/h/HEB.cif +++ b/h/HEB.cif @@ -7,93 +7,94 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HEB HEB 'HEME B/C ' NON-POLYMER 75 43 . +HEB HEB "HEME B/C" NON-POLYMER 74 42 . data_comp_HEB loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HEB O2D O OC -0.500 3.854 -2.443 2.344 -HEB CGD C C 0.000 2.899 -2.882 3.019 -HEB O1D O OC -0.500 1.876 -2.213 3.279 -HEB CBD C CH2 0.000 2.979 -4.296 3.536 -HEB HBD1 H H 0.000 2.273 -4.446 4.213 -HEB HBD2 H H 0.000 3.861 -4.457 3.952 -HEB CAD C CH2 0.000 2.773 -5.245 2.37 -HEB HAD1 H H 0.000 2.529 -6.144 2.704 -HEB HAD2 H H 0.000 3.603 -5.315 1.836 -HEB C3D C CR5 0.000 1.657 -4.69 1.53 -HEB C2D C CR5 0.000 0.22 -4.734 1.798 -HEB CMD C CH3 0.000 -0.48 -5.358 2.969 -HEB HMD3 H H 0.000 0.156 -5.431 3.722 -HEB HMD2 H H 0.000 -0.804 -6.257 2.716 -HEB HMD1 H H 0.000 -1.246 -4.79 3.232 -HEB C1D C CR5 0.000 -0.355 -4.021 0.634 -HEB CHD C C1 0.000 -1.81 -3.841 0.503 -HEB HHD H H 0.000 -2.333 -4.223 1.228 -HEB C4D C CR5 0.000 1.73 -3.95 0.252 -HEB CHA C C1 0.000 3.025 -3.674 -0.385 -HEB HHA H H 0.000 3.82 -3.996 0.078 -HEB ND N NR5 0.000 0.544 -3.57 -0.258 -HEB FE FE FE 0.000 0.176 -2.522 -2.031 -HEB NB N NR5 0.000 -0.17 -1.475 -3.813 -HEB C4B C CR5 0.000 -1.352 -1.084 -4.326 -HEB C3B C CR5 0.000 -1.268 -0.36 -5.615 -HEB CAB C CH2 0.000 -2.37 0.217 -6.458 -HEB HAB H H 0.000 -2.217 -0.008 -7.409 -HEB HAB2 H H 0.000 -3.245 -0.149 -6.18 -HEB CBB C CH3 0.000 -2.35 1.712 -6.277 -HEB HBB3 H H 0.000 -3.097 2.116 -6.785 -HEB HBB2 H H 0.000 -1.488 2.067 -6.609 -HEB HBB1 H H 0.000 -2.446 1.92 -5.315 -HEB C2B C CR5 0.000 0.172 -0.324 -5.878 -HEB CMB C CH3 0.000 0.888 0.286 -7.047 -HEB HMB3 H H 0.000 0.261 0.866 -7.545 -HEB HMB2 H H 0.000 1.218 -0.435 -7.639 -HEB HMB1 H H 0.000 1.651 0.822 -6.718 -HEB C1B C CR5 0.000 0.737 -1.037 -4.71 -HEB CHB C C1 0.000 2.191 -1.232 -4.577 -HEB HHB H H 0.000 2.752 -0.873 -5.288 -HEB NC N NR5 0.000 -1.888 -2.588 -1.644 -HEB C4C C CR5 0.000 -2.534 -3.152 -0.589 -HEB C3C C CR5 0.000 -4.018 -2.993 -0.667 -HEB CAC C C1 0.000 -5.153 -3.412 0.204 -HEB HAC H H 0.000 -6.049 -3.171 -0.092 -HEB CBC C C2 0.000 -5.057 -4.081 1.339 -HEB HBC2 H H 0.000 -5.871 -4.303 1.827 -HEB HBC1 H H 0.000 -4.198 -4.359 1.702 -HEB C2C C CR5 0.000 -4.248 -2.255 -1.908 -HEB CMC C CH3 0.000 -5.547 -1.802 -2.515 -HEB HMC3 H H 0.000 -6.275 -2.403 -2.219 -HEB HMC2 H H 0.000 -5.474 -1.829 -3.5 -HEB HMC1 H H 0.000 -5.739 -0.878 -2.221 -HEB C1C C CR5 0.000 -2.872 -2.066 -2.413 -HEB CHC C C1 0.000 -2.648 -1.348 -3.681 -HEB HHC H H 0.000 -3.441 -1.018 -4.142 -HEB NA N NR5 0.000 2.237 -2.463 -2.412 -HEB C4A C CR5 0.000 2.876 -1.915 -3.466 -HEB C3A C CR5 0.000 4.352 -2.042 -3.442 -HEB CMA C CH3 0.000 5.36 -1.554 -4.441 -HEB HMA3 H H 0.000 5.015 -1.708 -5.355 -HEB HMA2 H H 0.000 6.206 -2.051 -4.314 -HEB HMA1 H H 0.000 5.516 -0.587 -4.303 -HEB C2A C CR5 0.000 4.597 -2.763 -2.193 -HEB C1A C CR5 0.000 3.234 -2.966 -1.657 -HEB CAA C CH2 0.000 5.913 -3.199 -1.614 -HEB HAA1 H H 0.000 6.619 -2.548 -1.853 -HEB HAA2 H H 0.000 5.849 -3.258 -0.629 -HEB CBA C CH2 0.000 6.244 -4.561 -2.195 -HEB HBA1 H H 0.000 6.258 -4.501 -3.182 -HEB HBA2 H H 0.000 7.135 -4.854 -1.881 -HEB CGA C C 0.000 5.189 -5.543 -1.755 -HEB O1A O OC -0.500 5.273 -6.032 -0.608 -HEB O2A O OC -0.500 4.266 -5.821 -2.55 +HEB FE FE FE FE 2.00 -6.496 7.127 2.135 +HEB CHA CHA C C1 0 -9.547 7.880 3.450 +HEB CHB CHB C C1 0 -5.861 5.087 4.802 +HEB CHC CHC C C1 0 -3.443 6.385 0.838 +HEB CHD CHD C C1 0 -7.174 9.133 -0.556 +HEB NA NA N NRD5 -1 -7.544 6.564 3.859 +HEB C1A C1A C CR5 0 -8.775 7.002 4.224 +HEB C2A C2A C CR5 0 -9.109 6.447 5.445 +HEB C3A C3A C CR5 0 -8.067 5.648 5.826 +HEB C4A C4A C CR5 0 -7.110 5.729 4.841 +HEB CMA CMA C CH3 0 -7.992 4.842 7.098 +HEB CAA CAA C CH2 0 -10.392 6.679 6.203 +HEB CBA CBA C CH2 0 -11.559 5.785 5.785 +HEB CGA CGA C C 0 -12.895 6.500 5.598 +HEB O1A O1A O O 0 -13.613 6.675 6.605 +HEB O2A O2A O OC -1 -13.202 6.875 4.447 +HEB NB NB N NRD5 1 -4.898 5.923 2.731 +HEB C1B C1B C CR5 0 -4.831 5.151 3.850 +HEB C2B C2B C CR5 0 -3.629 4.482 3.869 +HEB C3B C3B C CR5 0 -2.937 4.855 2.750 +HEB C4B C4B C CR5 0 -3.734 5.747 2.055 +HEB CMB CMB C CH3 0 -3.146 3.524 4.929 +HEB CAB CAB C CH2 0 -1.565 4.376 2.344 +HEB CBB CBB C CH3 0 -1.615 3.170 1.415 +HEB NC NC N NRD5 -1 -5.451 7.671 0.400 +HEB C1C C1C C CR5 0 -4.211 7.257 0.047 +HEB C2C C2C C CR5 0 -3.855 7.818 -1.180 +HEB C3C C3C C CR5 0 -4.944 8.616 -1.623 +HEB C4C C4C C CR5 0 -5.900 8.513 -0.612 +HEB CMC CMC C CH3 0 -2.566 7.594 -1.924 +HEB CAC CAC C C1 0 -5.100 9.456 -2.850 +HEB CBC CBC C C2 0 -4.285 9.894 -3.787 +HEB ND ND N NRD5 1 -8.106 8.324 1.540 +HEB C1D C1D C CR5 0 -8.201 9.056 0.398 +HEB C2D C2D C CR5 0 -9.432 9.668 0.352 +HEB C3D C3D C CR5 0 -10.103 9.322 1.491 +HEB C4D C4D C CR5 0 -9.273 8.489 2.216 +HEB CMD CMD C CH3 0 -9.955 10.571 -0.737 +HEB CAD CAD C CH2 0 -11.495 9.756 1.878 +HEB CBD CBD C CH2 0 -12.590 8.791 1.432 +HEB CGD CGD C C 0 -14.005 9.359 1.508 +HEB O1D O1D O O 0 -14.391 10.094 0.575 +HEB O2D O2D O OC -1 -14.705 9.060 2.498 +HEB HHA HHA H H 0 -10.394 8.088 3.816 +HEB HHB HHB H H 0 -5.682 4.528 5.543 +HEB HHC HHC H H 0 -2.578 6.205 0.502 +HEB HHD HHD H H 0 -7.354 9.715 -1.279 +HEB HMA1 HMA1 H H 0 -7.442 4.055 6.961 +HEB HMA2 HMA2 H H 0 -8.879 4.554 7.364 +HEB HMA3 HMA3 H H 0 -7.606 5.385 7.804 +HEB HAA1 HAA1 H H 0 -10.662 7.618 6.097 +HEB HAA2 HAA2 H H 0 -10.235 6.555 7.164 +HEB HBA1 HBA1 H H 0 -11.676 5.085 6.468 +HEB HBA2 HBA2 H H 0 -11.329 5.334 4.940 +HEB HMB1 HMB1 H H 0 -2.565 2.854 4.535 +HEB HMB2 HMB2 H H 0 -3.901 3.073 5.339 +HEB HMB3 HMB3 H H 0 -2.656 4.012 5.610 +HEB HAB HAB H H 0 -1.044 4.140 3.145 +HEB HAB2 HAB2 H H 0 -1.086 5.107 1.891 +HEB HBB1 HBB1 H H 0 -0.707 2.900 1.183 +HEB HBB2 HBB2 H H 0 -2.101 3.404 0.603 +HEB HBB3 HBB3 H H 0 -2.068 2.432 1.863 +HEB HMC1 HMC1 H H 0 -2.729 7.629 -2.879 +HEB HMC2 HMC2 H H 0 -2.200 6.723 -1.706 +HEB HMC3 HMC3 H H 0 -1.926 8.283 -1.682 +HEB HAC HAC H H 0 -5.984 9.730 -3.035 +HEB HBC1 HBC1 H H 0 -4.629 10.392 -4.509 +HEB HBC2 HBC2 H H 0 -3.358 9.739 -3.725 +HEB HMD1 HMD1 H H 0 -10.917 10.479 -0.815 +HEB HMD2 HMD2 H H 0 -9.554 10.333 -1.588 +HEB HMD3 HMD3 H H 0 -9.736 11.494 -0.527 +HEB HAD1 HAD1 H H 0 -11.684 10.643 1.502 +HEB HAD2 HAD2 H H 0 -11.545 9.857 2.854 +HEB HBD1 HBD1 H H 0 -12.547 7.982 1.992 +HEB HBD2 HBD2 H H 0 -12.412 8.518 0.502 loop_ _chem_comp_tree.comp_id @@ -101,181 +102,261 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HEB O2D n/a CGD START -HEB CGD O2D CBD . -HEB O1D CGD . . -HEB CBD CGD CAD . -HEB HBD1 CBD . . -HEB HBD2 CBD . . -HEB CAD CBD C3D . -HEB HAD1 CAD . . -HEB HAD2 CAD . . -HEB C3D CAD C4D . -HEB C2D C3D C1D . -HEB CMD C2D HMD1 . -HEB HMD3 CMD . . -HEB HMD2 CMD . . -HEB HMD1 CMD . . -HEB C1D C2D CHD . -HEB CHD C1D HHD . -HEB HHD CHD . . -HEB C4D C3D ND . -HEB CHA C4D HHA . -HEB HHA CHA . . -HEB ND C4D FE . -HEB FE ND NA . -HEB NB FE C4B . -HEB C4B NB C3B . -HEB C3B C4B C2B . -HEB CAB C3B CBB . -HEB HAB CAB . . -HEB HAB2 CAB . . -HEB CBB CAB HBB1 . -HEB HBB3 CBB . . -HEB HBB2 CBB . . -HEB HBB1 CBB . . -HEB C2B C3B C1B . -HEB CMB C2B HMB1 . -HEB HMB3 CMB . . -HEB HMB2 CMB . . -HEB HMB1 CMB . . -HEB C1B C2B CHB . -HEB CHB C1B HHB . -HEB HHB CHB . . -HEB NC FE C4C . -HEB C4C NC C3C . -HEB C3C C4C C2C . -HEB CAC C3C CBC . -HEB HAC CAC . . -HEB CBC CAC HBC1 . -HEB HBC2 CBC . . -HEB HBC1 CBC . . -HEB C2C C3C C1C . -HEB CMC C2C HMC1 . -HEB HMC3 CMC . . -HEB HMC2 CMC . . -HEB HMC1 CMC . . -HEB C1C C2C CHC . -HEB CHC C1C HHC . -HEB HHC CHC . . -HEB NA FE C4A . -HEB C4A NA C3A . -HEB C3A C4A C2A . -HEB CMA C3A HMA1 . -HEB HMA3 CMA . . -HEB HMA2 CMA . . -HEB HMA1 CMA . . -HEB C2A C3A CAA . -HEB C1A C2A . . -HEB CAA C2A CBA . -HEB HAA1 CAA . . -HEB HAA2 CAA . . -HEB CBA CAA CGA . -HEB HBA1 CBA . . -HEB HBA2 CBA . . -HEB CGA CBA O2A . -HEB O1A CGA . . -HEB O2A CGA . END -HEB CHA C1A . ADD -HEB CHB C4A . ADD -HEB CHC C4B . ADD -HEB CHD C4C . ADD -HEB NA C1A . ADD -HEB NB C1B . ADD -HEB NC C1C . ADD -HEB ND C1D . ADD +HEB O2D n/a CGD START +HEB CGD O2D CBD . +HEB O1D CGD . . +HEB CBD CGD CAD . +HEB HBD1 CBD . . +HEB HBD2 CBD . . +HEB CAD CBD C3D . +HEB HAD1 CAD . . +HEB HAD2 CAD . . +HEB C3D CAD C4D . +HEB C2D C3D C1D . +HEB CMD C2D HMD1 . +HEB HMD3 CMD . . +HEB HMD2 CMD . . +HEB HMD1 CMD . . +HEB C1D C2D CHD . +HEB CHD C1D HHD . +HEB HHD CHD . . +HEB C4D C3D ND . +HEB CHA C4D HHA . +HEB HHA CHA . . +HEB ND C4D FE . +HEB FE ND NA . +HEB NB FE C4B . +HEB C4B NB C3B . +HEB C3B C4B C2B . +HEB CAB C3B CBB . +HEB HAB CAB . . +HEB HAB2 CAB . . +HEB CBB CAB HBB1 . +HEB HBB3 CBB . . +HEB HBB2 CBB . . +HEB HBB1 CBB . . +HEB C2B C3B C1B . +HEB CMB C2B HMB1 . +HEB HMB3 CMB . . +HEB HMB2 CMB . . +HEB HMB1 CMB . . +HEB C1B C2B CHB . +HEB CHB C1B HHB . +HEB HHB CHB . . +HEB NC FE C4C . +HEB C4C NC C3C . +HEB C3C C4C C2C . +HEB CAC C3C CBC . +HEB HAC CAC . . +HEB CBC CAC HBC1 . +HEB HBC2 CBC . . +HEB HBC1 CBC . . +HEB C2C C3C C1C . +HEB CMC C2C HMC1 . +HEB HMC3 CMC . . +HEB HMC2 CMC . . +HEB HMC1 CMC . . +HEB C1C C2C CHC . +HEB CHC C1C HHC . +HEB HHC CHC . . +HEB NA FE C4A . +HEB C4A NA C3A . +HEB C3A C4A C2A . +HEB CMA C3A HMA1 . +HEB HMA3 CMA . . +HEB HMA2 CMA . . +HEB HMA1 CMA . . +HEB C2A C3A CAA . +HEB C1A C2A . . +HEB CAA C2A CBA . +HEB HAA1 CAA . . +HEB HAA2 CAA . . +HEB CBA CAA CGA . +HEB HBA1 CBA . . +HEB HBA2 CBA . . +HEB CGA CBA O2A . +HEB O1A CGA . . +HEB O2A CGA . END +HEB CHA C1A . ADD +HEB CHB C4A . ADD +HEB CHC C4B . ADD +HEB CHD C4C . ADD +HEB NA C1A . ADD +HEB NB C1B . ADD +HEB NC C1C . ADD +HEB ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HEB CHA C(C[5a]C[5a]N[5a])2(H) +HEB CHB C(C[5a]C[5a]N[5a])2(H) +HEB CHC C(C[5a]C[5a]N[5a])2(H) +HEB CHD C(C[5a]C[5a]N[5a])2(H) +HEB NA N[5a](C[5a]C[5a]C)2{2|C<4>} +HEB C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEB C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HEB C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEB C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEB CMA C(C[5a]C[5a]2)(H)3 +HEB CAA C(C[5a]C[5a]2)(CCHH)(H)2 +HEB CBA C(CC[5a]HH)(COO)(H)2 +HEB CGA C(CCHH)(O)2 +HEB O1A O(CCO) +HEB O2A O(CCO) +HEB NB N[5a](C[5a]C[5a]C)2{2|C<4>} +HEB C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEB C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEB C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HEB C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEB CMB C(C[5a]C[5a]2)(H)3 +HEB CAB C(C[5a]C[5a]2)(CH3)(H)2 +HEB CBB C(CC[5a]HH)(H)3 +HEB NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HEB C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HEB C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEB C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HEB C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEB CMC C(C[5a]C[5a]2)(H)3 +HEB CAC C(C[5a]C[5a]2)(CHH)(H) +HEB CBC C(CC[5a]H)(H)2 +HEB ND N[5a](C[5a]C[5a]C)2{2|C<4>} +HEB C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEB C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEB C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HEB C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEB CMD C(C[5a]C[5a]2)(H)3 +HEB CAD C(C[5a]C[5a]2)(CCHH)(H)2 +HEB CBD C(CC[5a]HH)(COO)(H)2 +HEB CGD C(CCHH)(O)2 +HEB O1D O(CCO) +HEB O2D O(CCO) +HEB HHA H(CC[5a]2) +HEB HHB H(CC[5a]2) +HEB HHC H(CC[5a]2) +HEB HHD H(CC[5a]2) +HEB HMA1 H(CC[5a]HH) +HEB HMA2 H(CC[5a]HH) +HEB HMA3 H(CC[5a]HH) +HEB HAA1 H(CC[5a]CH) +HEB HAA2 H(CC[5a]CH) +HEB HBA1 H(CCCH) +HEB HBA2 H(CCCH) +HEB HMB1 H(CC[5a]HH) +HEB HMB2 H(CC[5a]HH) +HEB HMB3 H(CC[5a]HH) +HEB HAB H(CC[5a]CH) +HEB HAB2 H(CC[5a]CH) +HEB HBB1 H(CCHH) +HEB HBB2 H(CCHH) +HEB HBB3 H(CCHH) +HEB HMC1 H(CC[5a]HH) +HEB HMC2 H(CC[5a]HH) +HEB HMC3 H(CC[5a]HH) +HEB HAC H(CC[5a]C) +HEB HBC1 H(CCH) +HEB HBC2 H(CCH) +HEB HMD1 H(CC[5a]HH) +HEB HMD2 H(CC[5a]HH) +HEB HMD3 H(CC[5a]HH) +HEB HAD1 H(CC[5a]CH) +HEB HAD2 H(CC[5a]CH) +HEB HBD1 H(CCCH) +HEB HBD2 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HEB NA FE single 2.090 0.020 2.090 0.020 -HEB NB FE single 2.090 0.020 2.090 0.020 -HEB NC FE single 2.090 0.020 2.090 0.020 -HEB FE ND single 2.090 0.020 2.090 0.020 -HEB CHA C1A double 1.483 0.020 1.483 0.020 -HEB CHA C4D single 1.483 0.020 1.483 0.020 -HEB HHA CHA single 1.082 0.013 0.975 0.010 -HEB CHB C4A double 1.483 0.020 1.483 0.020 -HEB CHB C1B single 1.483 0.020 1.483 0.020 -HEB HHB CHB single 1.082 0.013 0.975 0.010 -HEB CHC C4B double 1.483 0.020 1.483 0.020 -HEB CHC C1C single 1.483 0.020 1.483 0.020 -HEB HHC CHC single 1.082 0.013 0.975 0.010 -HEB CHD C4C single 1.483 0.020 1.483 0.020 -HEB CHD C1D double 1.483 0.020 1.483 0.020 -HEB HHD CHD single 1.082 0.013 0.975 0.010 -HEB NA C1A single 1.337 0.020 1.337 0.020 -HEB C4A NA single 1.337 0.020 1.337 0.020 -HEB C1A C2A single 1.490 0.020 1.490 0.020 -HEB C2A C3A double 1.490 0.020 1.490 0.020 -HEB CAA C2A single 1.510 0.020 1.510 0.020 -HEB C3A C4A single 1.490 0.020 1.490 0.020 -HEB CMA C3A single 1.506 0.020 1.506 0.020 -HEB HMA1 CMA single 1.089 0.010 0.989 0.005 -HEB HMA2 CMA single 1.089 0.010 0.989 0.005 -HEB HMA3 CMA single 1.089 0.010 0.989 0.005 -HEB CBA CAA single 1.524 0.020 1.524 0.020 -HEB HAA1 CAA single 1.089 0.010 0.989 0.005 -HEB HAA2 CAA single 1.089 0.010 0.989 0.005 -HEB CGA CBA single 1.510 0.020 1.510 0.020 -HEB HBA1 CBA single 1.089 0.010 0.989 0.005 -HEB HBA2 CBA single 1.089 0.010 0.989 0.005 -HEB O1A CGA deloc 1.250 0.020 1.250 0.020 -HEB O2A CGA deloc 1.250 0.020 1.250 0.020 -HEB NB C1B double 1.337 0.020 1.337 0.020 -HEB C4B NB single 1.337 0.020 1.337 0.020 -HEB C1B C2B single 1.490 0.020 1.490 0.020 -HEB C2B C3B double 1.490 0.020 1.490 0.020 -HEB CMB C2B single 1.506 0.020 1.506 0.020 -HEB C3B C4B single 1.490 0.020 1.490 0.020 -HEB CAB C3B single 1.510 0.020 1.510 0.020 -HEB HMB1 CMB single 1.089 0.010 0.989 0.005 -HEB HMB2 CMB single 1.089 0.010 0.989 0.005 -HEB HMB3 CMB single 1.089 0.010 0.989 0.005 -HEB CBB CAB single 1.513 0.020 1.513 0.020 -HEB HAB CAB single 1.089 0.010 0.989 0.005 -HEB HAB2 CAB single 1.089 0.010 0.989 0.005 -HEB HBB1 CBB single 1.089 0.010 0.989 0.005 -HEB HBB2 CBB single 1.089 0.010 0.989 0.005 -HEB HBB3 CBB single 1.089 0.010 0.989 0.005 -HEB NC C1C single 1.337 0.020 1.337 0.020 -HEB C4C NC single 1.337 0.020 1.337 0.020 -HEB C1C C2C double 1.490 0.020 1.490 0.020 -HEB C2C C3C single 1.490 0.020 1.490 0.020 -HEB CMC C2C single 1.506 0.020 1.506 0.020 -HEB C3C C4C double 1.490 0.020 1.490 0.020 -HEB CAC C3C single 1.483 0.020 1.483 0.020 -HEB HMC1 CMC single 1.089 0.010 0.989 0.005 -HEB HMC2 CMC single 1.089 0.010 0.989 0.005 -HEB HMC3 CMC single 1.089 0.010 0.989 0.005 -HEB CBC CAC double 1.320 0.020 1.320 0.020 -HEB HAC CAC single 1.082 0.013 0.975 0.010 -HEB HBC1 CBC single 1.082 0.013 0.975 0.010 -HEB HBC2 CBC single 1.082 0.013 0.975 0.010 -HEB ND C1D single 1.337 0.020 1.337 0.020 -HEB ND C4D double 1.337 0.020 1.337 0.020 -HEB C1D C2D single 1.490 0.020 1.490 0.020 -HEB C2D C3D double 1.490 0.020 1.490 0.020 -HEB CMD C2D single 1.506 0.020 1.506 0.020 -HEB C4D C3D single 1.490 0.020 1.490 0.020 -HEB C3D CAD single 1.510 0.020 1.510 0.020 -HEB HMD1 CMD single 1.089 0.010 0.989 0.005 -HEB HMD2 CMD single 1.089 0.010 0.989 0.005 -HEB HMD3 CMD single 1.089 0.010 0.989 0.005 -HEB CAD CBD single 1.524 0.020 1.524 0.020 -HEB HAD1 CAD single 1.089 0.010 0.989 0.005 -HEB HAD2 CAD single 1.089 0.010 0.989 0.005 -HEB CBD CGD single 1.510 0.020 1.510 0.020 -HEB HBD1 CBD single 1.089 0.010 0.989 0.005 -HEB HBD2 CBD single 1.089 0.010 0.989 0.005 -HEB O1D CGD deloc 1.250 0.020 1.250 0.020 -HEB CGD O2D deloc 1.250 0.020 1.250 0.020 +HEB FE NA SINGLE n 1.99 0.07 1.99 0.07 +HEB FE NB SINGLE n 1.99 0.07 1.99 0.07 +HEB FE NC SINGLE n 1.99 0.07 1.99 0.07 +HEB FE ND SINGLE n 1.99 0.07 1.99 0.07 +HEB CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +HEB CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +HEB CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +HEB CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 +HEB CHC C4B DOUBLE n 1.393 0.0200 1.393 0.0200 +HEB CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +HEB CHD C4C SINGLE n 1.407 0.0200 1.407 0.0200 +HEB CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +HEB NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +HEB NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +HEB C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +HEB C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +HEB C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +HEB C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +HEB C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +HEB CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +HEB CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +HEB CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +HEB CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +HEB NB C1B DOUBLE y 1.350 0.0200 1.350 0.0200 +HEB NB C4B SINGLE y 1.350 0.0200 1.350 0.0200 +HEB C1B C2B SINGLE y 1.361 0.0165 1.361 0.0165 +HEB C2B C3B DOUBLE y 1.361 0.0149 1.361 0.0149 +HEB C2B CMB SINGLE n 1.501 0.0106 1.501 0.0106 +HEB C3B C4B SINGLE y 1.374 0.0147 1.374 0.0147 +HEB C3B CAB SINGLE n 1.502 0.0103 1.502 0.0103 +HEB CAB CBB SINGLE n 1.522 0.0170 1.522 0.0170 +HEB NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +HEB NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +HEB C1C C2C DOUBLE y 1.379 0.0175 1.379 0.0175 +HEB C2C C3C SINGLE y 1.401 0.0200 1.401 0.0200 +HEB C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +HEB C3C C4C DOUBLE y 1.388 0.0111 1.388 0.0111 +HEB C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +HEB CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +HEB ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +HEB ND C4D DOUBLE y 1.350 0.0200 1.350 0.0200 +HEB C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +HEB C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +HEB C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +HEB C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +HEB C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +HEB CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +HEB CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +HEB CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +HEB CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +HEB CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +HEB CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +HEB CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +HEB CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +HEB CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +HEB CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +HEB CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +HEB CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +HEB CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +HEB CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +HEB CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +HEB CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +HEB CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +HEB CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +HEB CAB HAB SINGLE n 1.092 0.0100 0.985 0.0107 +HEB CAB HAB2 SINGLE n 1.092 0.0100 0.985 0.0107 +HEB CBB HBB1 SINGLE n 1.092 0.0100 0.975 0.0134 +HEB CBB HBB2 SINGLE n 1.092 0.0100 0.975 0.0134 +HEB CBB HBB3 SINGLE n 1.092 0.0100 0.975 0.0134 +HEB CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +HEB CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +HEB CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +HEB CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +HEB CBC HBC1 SINGLE n 1.085 0.0150 0.943 0.0100 +HEB CBC HBC2 SINGLE n 1.085 0.0150 0.943 0.0100 +HEB CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +HEB CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +HEB CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +HEB CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +HEB CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +HEB CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +HEB CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -284,156 +365,156 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HEB O2D CGD O1D 123.000 3.000 -HEB O2D CGD CBD 118.500 3.000 -HEB O1D CGD CBD 118.500 3.000 -HEB CGD CBD HBD1 109.470 3.000 -HEB CGD CBD HBD2 109.470 3.000 -HEB CGD CBD CAD 109.470 3.000 -HEB HBD1 CBD HBD2 107.900 3.000 -HEB HBD1 CBD CAD 109.470 3.000 -HEB HBD2 CBD CAD 109.470 3.000 -HEB CBD CAD HAD1 109.470 3.000 -HEB CBD CAD HAD2 109.470 3.000 -HEB CBD CAD C3D 109.470 3.000 -HEB HAD1 CAD HAD2 107.900 3.000 -HEB HAD1 CAD C3D 109.470 3.000 -HEB HAD2 CAD C3D 109.470 3.000 -HEB CAD C3D C2D 126.000 3.000 -HEB CAD C3D C4D 126.000 3.000 -HEB C2D C3D C4D 108.000 3.000 -HEB C3D C2D CMD 126.000 3.000 -HEB C3D C2D C1D 108.000 3.000 -HEB CMD C2D C1D 126.000 3.000 -HEB C2D CMD HMD3 109.470 3.000 -HEB C2D CMD HMD2 109.470 3.000 -HEB C2D CMD HMD1 109.470 3.000 -HEB HMD3 CMD HMD2 109.470 3.000 -HEB HMD3 CMD HMD1 109.470 3.000 -HEB HMD2 CMD HMD1 109.470 3.000 -HEB C2D C1D CHD 117.000 3.000 -HEB C2D C1D ND 108.000 3.000 -HEB CHD C1D ND 108.000 3.000 -HEB C1D CHD HHD 120.000 3.000 -HEB C1D CHD C4C 120.000 3.000 -HEB HHD CHD C4C 120.000 3.000 -HEB C3D C4D CHA 117.000 3.000 -HEB C3D C4D ND 108.000 3.000 -HEB CHA C4D ND 108.000 3.000 -HEB C4D CHA HHA 120.000 3.000 -HEB C4D CHA C1A 120.000 3.000 -HEB HHA CHA C1A 120.000 3.000 -HEB C4D ND FE 126.000 3.000 -HEB C4D ND C1D 108.000 3.000 -HEB FE ND C1D 126.000 3.000 -HEB ND FE NB 180.000 3.000 -HEB ND FE NC 90.000 3.000 -HEB ND FE NA 90.000 3.000 -HEB NB FE NC 90.000 3.000 -HEB NB FE NA 90.000 3.000 -HEB NC FE NA 180.000 3.000 -HEB FE NB C4B 126.000 3.000 -HEB FE NB C1B 126.000 3.000 -HEB C4B NB C1B 108.000 3.000 -HEB NB C4B C3B 108.000 3.000 -HEB NB C4B CHC 108.000 3.000 -HEB C3B C4B CHC 117.000 3.000 -HEB C4B C3B CAB 126.000 3.000 -HEB C4B C3B C2B 108.000 3.000 -HEB CAB C3B C2B 126.000 3.000 -HEB C3B CAB HAB 109.470 3.000 -HEB C3B CAB HAB2 109.470 3.000 -HEB C3B CAB CBB 109.470 3.000 -HEB HAB CAB HAB2 107.900 3.000 -HEB HAB CAB CBB 109.470 3.000 -HEB HAB2 CAB CBB 109.470 3.000 -HEB CAB CBB HBB3 109.470 3.000 -HEB CAB CBB HBB2 109.470 3.000 -HEB CAB CBB HBB1 109.470 3.000 -HEB HBB3 CBB HBB2 109.470 3.000 -HEB HBB3 CBB HBB1 109.470 3.000 -HEB HBB2 CBB HBB1 109.470 3.000 -HEB C3B C2B CMB 126.000 3.000 -HEB C3B C2B C1B 108.000 3.000 -HEB CMB C2B C1B 126.000 3.000 -HEB C2B CMB HMB3 109.470 3.000 -HEB C2B CMB HMB2 109.470 3.000 -HEB C2B CMB HMB1 109.470 3.000 -HEB HMB3 CMB HMB2 109.470 3.000 -HEB HMB3 CMB HMB1 109.470 3.000 -HEB HMB2 CMB HMB1 109.470 3.000 -HEB C2B C1B CHB 117.000 3.000 -HEB C2B C1B NB 108.000 3.000 -HEB CHB C1B NB 108.000 3.000 -HEB C1B CHB HHB 120.000 3.000 -HEB C1B CHB C4A 120.000 3.000 -HEB HHB CHB C4A 120.000 3.000 -HEB FE NC C4C 126.000 3.000 -HEB FE NC C1C 126.000 3.000 -HEB C4C NC C1C 108.000 3.000 -HEB NC C4C C3C 108.000 3.000 -HEB NC C4C CHD 108.000 3.000 -HEB C3C C4C CHD 117.000 3.000 -HEB C4C C3C CAC 117.000 3.000 -HEB C4C C3C C2C 108.000 3.000 -HEB CAC C3C C2C 117.000 3.000 -HEB C3C CAC HAC 120.000 3.000 -HEB C3C CAC CBC 120.000 3.000 -HEB HAC CAC CBC 120.000 3.000 -HEB CAC CBC HBC2 120.000 3.000 -HEB CAC CBC HBC1 120.000 3.000 -HEB HBC2 CBC HBC1 120.000 3.000 -HEB C3C C2C CMC 126.000 3.000 -HEB C3C C2C C1C 108.000 3.000 -HEB CMC C2C C1C 126.000 3.000 -HEB C2C CMC HMC3 109.470 3.000 -HEB C2C CMC HMC2 109.470 3.000 -HEB C2C CMC HMC1 109.470 3.000 -HEB HMC3 CMC HMC2 109.470 3.000 -HEB HMC3 CMC HMC1 109.470 3.000 -HEB HMC2 CMC HMC1 109.470 3.000 -HEB C2C C1C CHC 117.000 3.000 -HEB C2C C1C NC 108.000 3.000 -HEB CHC C1C NC 108.000 3.000 -HEB C1C CHC HHC 120.000 3.000 -HEB C1C CHC C4B 120.000 3.000 -HEB HHC CHC C4B 120.000 3.000 -HEB FE NA C4A 126.000 3.000 -HEB FE NA C1A 126.000 3.000 -HEB C4A NA C1A 108.000 3.000 -HEB NA C4A C3A 108.000 3.000 -HEB NA C4A CHB 108.000 3.000 -HEB C3A C4A CHB 117.000 3.000 -HEB C4A C3A CMA 126.000 3.000 -HEB C4A C3A C2A 108.000 3.000 -HEB CMA C3A C2A 126.000 3.000 -HEB C3A CMA HMA3 109.470 3.000 -HEB C3A CMA HMA2 109.470 3.000 -HEB C3A CMA HMA1 109.470 3.000 -HEB HMA3 CMA HMA2 109.470 3.000 -HEB HMA3 CMA HMA1 109.470 3.000 -HEB HMA2 CMA HMA1 109.470 3.000 -HEB C3A C2A C1A 108.000 3.000 -HEB C3A C2A CAA 126.000 3.000 -HEB C1A C2A CAA 126.000 3.000 -HEB C2A C1A CHA 117.000 3.000 -HEB C2A C1A NA 108.000 3.000 -HEB CHA C1A NA 108.000 3.000 -HEB C2A CAA HAA1 109.470 3.000 -HEB C2A CAA HAA2 109.470 3.000 -HEB C2A CAA CBA 109.470 3.000 -HEB HAA1 CAA HAA2 107.900 3.000 -HEB HAA1 CAA CBA 109.470 3.000 -HEB HAA2 CAA CBA 109.470 3.000 -HEB CAA CBA HBA1 109.470 3.000 -HEB CAA CBA HBA2 109.470 3.000 -HEB CAA CBA CGA 109.470 3.000 -HEB HBA1 CBA HBA2 107.900 3.000 -HEB HBA1 CBA CGA 109.470 3.000 -HEB HBA2 CBA CGA 109.470 3.000 -HEB CBA CGA O1A 118.500 3.000 -HEB CBA CGA O2A 118.500 3.000 -HEB O1A CGA O2A 123.000 3.000 +HEB FE NA C1A 127.3755 5.0 +HEB FE NA C4A 127.3755 5.0 +HEB FE NB C1B 127.3755 5.0 +HEB FE NB C4B 127.3755 5.0 +HEB FE NC C1C 127.1020 5.0 +HEB FE NC C4C 127.1020 5.0 +HEB FE ND C1D 127.3755 5.0 +HEB FE ND C4D 127.3755 5.0 +HEB C1A CHA C4D 124.237 3.00 +HEB C1A CHA HHA 117.882 3.00 +HEB C4D CHA HHA 117.882 3.00 +HEB C4A CHB C1B 124.237 3.00 +HEB C4A CHB HHB 117.882 3.00 +HEB C1B CHB HHB 117.882 3.00 +HEB C4B CHC C1C 124.237 3.00 +HEB C4B CHC HHC 117.882 3.00 +HEB C1C CHC HHC 117.882 3.00 +HEB C4C CHD C1D 124.237 3.00 +HEB C4C CHD HHD 117.882 3.00 +HEB C1D CHD HHD 117.882 3.00 +HEB C1A NA C4A 105.249 3.00 +HEB CHA C1A NA 122.751 3.00 +HEB CHA C1A C2A 128.506 3.00 +HEB NA C1A C2A 108.743 1.50 +HEB C1A C2A C3A 108.632 3.00 +HEB C1A C2A CAA 125.377 3.00 +HEB C3A C2A CAA 125.990 1.50 +HEB C2A C3A C4A 108.632 3.00 +HEB C2A C3A CMA 124.744 3.00 +HEB C4A C3A CMA 126.624 1.50 +HEB CHB C4A NA 122.751 3.00 +HEB CHB C4A C3A 128.506 3.00 +HEB NA C4A C3A 108.743 1.50 +HEB C3A CMA HMA1 109.572 1.50 +HEB C3A CMA HMA2 109.572 1.50 +HEB C3A CMA HMA3 109.572 1.50 +HEB HMA1 CMA HMA2 109.322 1.87 +HEB HMA1 CMA HMA3 109.322 1.87 +HEB HMA2 CMA HMA3 109.322 1.87 +HEB C2A CAA CBA 113.932 3.00 +HEB C2A CAA HAA1 109.001 1.50 +HEB C2A CAA HAA2 109.001 1.50 +HEB CBA CAA HAA1 108.631 1.50 +HEB CBA CAA HAA2 108.631 1.50 +HEB HAA1 CAA HAA2 107.419 2.31 +HEB CAA CBA CGA 114.716 3.00 +HEB CAA CBA HBA1 108.790 1.50 +HEB CAA CBA HBA2 108.790 1.50 +HEB CGA CBA HBA1 108.586 1.50 +HEB CGA CBA HBA2 108.586 1.50 +HEB HBA1 CBA HBA2 107.505 1.50 +HEB CBA CGA O1A 117.968 3.00 +HEB CBA CGA O2A 117.968 3.00 +HEB O1A CGA O2A 124.063 1.82 +HEB C1B NB C4B 105.249 3.00 +HEB CHB C1B NB 122.751 3.00 +HEB CHB C1B C2B 128.506 3.00 +HEB NB C1B C2B 108.743 1.50 +HEB C1B C2B C3B 108.632 3.00 +HEB C1B C2B CMB 126.624 1.50 +HEB C3B C2B CMB 124.744 3.00 +HEB C2B C3B C4B 108.632 3.00 +HEB C2B C3B CAB 125.891 1.50 +HEB C4B C3B CAB 125.476 3.00 +HEB CHC C4B NB 122.751 3.00 +HEB CHC C4B C3B 128.506 3.00 +HEB NB C4B C3B 108.743 1.50 +HEB C2B CMB HMB1 109.572 1.50 +HEB C2B CMB HMB2 109.572 1.50 +HEB C2B CMB HMB3 109.572 1.50 +HEB HMB1 CMB HMB2 109.322 1.87 +HEB HMB1 CMB HMB3 109.322 1.87 +HEB HMB2 CMB HMB3 109.322 1.87 +HEB C3B CAB CBB 112.705 1.50 +HEB C3B CAB HAB 109.068 1.50 +HEB C3B CAB HAB2 109.068 1.50 +HEB CBB CAB HAB 108.996 1.50 +HEB CBB CAB HAB2 108.996 1.50 +HEB HAB CAB HAB2 107.849 1.50 +HEB CAB CBB HBB1 109.532 1.50 +HEB CAB CBB HBB2 109.532 1.50 +HEB CAB CBB HBB3 109.532 1.50 +HEB HBB1 CBB HBB2 109.323 2.47 +HEB HBB1 CBB HBB3 109.323 2.47 +HEB HBB2 CBB HBB3 109.323 2.47 +HEB C1C NC C4C 105.796 3.00 +HEB CHC C1C NC 122.477 3.00 +HEB CHC C1C C2C 128.232 3.00 +HEB NC C1C C2C 109.291 1.50 +HEB C1C C2C C3C 108.186 3.00 +HEB C1C C2C CMC 126.778 1.50 +HEB C3C C2C CMC 125.036 3.00 +HEB C2C C3C C4C 107.432 3.00 +HEB C2C C3C CAC 125.770 3.00 +HEB C4C C3C CAC 126.798 3.00 +HEB CHD C4C NC 121.757 3.00 +HEB CHD C4C C3C 128.949 3.00 +HEB NC C4C C3C 109.294 2.29 +HEB C2C CMC HMC1 109.572 1.50 +HEB C2C CMC HMC2 109.572 1.50 +HEB C2C CMC HMC3 109.572 1.50 +HEB HMC1 CMC HMC2 109.322 1.87 +HEB HMC1 CMC HMC3 109.322 1.87 +HEB HMC2 CMC HMC3 109.322 1.87 +HEB C3C CAC CBC 127.109 3.00 +HEB C3C CAC HAC 116.019 1.61 +HEB CBC CAC HAC 116.872 2.59 +HEB CAC CBC HBC1 119.970 1.50 +HEB CAC CBC HBC2 119.970 1.50 +HEB HBC1 CBC HBC2 120.061 1.50 +HEB C1D ND C4D 105.249 3.00 +HEB CHD C1D ND 122.751 3.00 +HEB CHD C1D C2D 128.506 3.00 +HEB ND C1D C2D 108.743 1.50 +HEB C1D C2D C3D 108.632 3.00 +HEB C1D C2D CMD 126.624 1.50 +HEB C3D C2D CMD 124.744 3.00 +HEB C2D C3D C4D 108.632 3.00 +HEB C2D C3D CAD 125.990 1.50 +HEB C4D C3D CAD 125.377 3.00 +HEB CHA C4D ND 122.751 3.00 +HEB CHA C4D C3D 128.506 3.00 +HEB ND C4D C3D 108.743 1.50 +HEB C2D CMD HMD1 109.572 1.50 +HEB C2D CMD HMD2 109.572 1.50 +HEB C2D CMD HMD3 109.572 1.50 +HEB HMD1 CMD HMD2 109.322 1.87 +HEB HMD1 CMD HMD3 109.322 1.87 +HEB HMD2 CMD HMD3 109.322 1.87 +HEB C3D CAD CBD 113.932 3.00 +HEB C3D CAD HAD1 109.001 1.50 +HEB C3D CAD HAD2 109.001 1.50 +HEB CBD CAD HAD1 108.631 1.50 +HEB CBD CAD HAD2 108.631 1.50 +HEB HAD1 CAD HAD2 107.419 2.31 +HEB CAD CBD CGD 114.716 3.00 +HEB CAD CBD HBD1 108.790 1.50 +HEB CAD CBD HBD2 108.790 1.50 +HEB CGD CBD HBD1 108.586 1.50 +HEB CGD CBD HBD2 108.586 1.50 +HEB HBD1 CBD HBD2 107.505 1.50 +HEB CBD CGD O1D 117.968 3.00 +HEB CBD CGD O2D 117.968 3.00 +HEB O1D CGD O2D 124.063 1.82 +HEB NB FE NC 89.85 5.66 +HEB NB FE NA 89.85 5.66 +HEB NB FE ND 180.0 14.24 +HEB NC FE NA 180.0 14.24 +HEB NC FE ND 89.85 5.66 +HEB NA FE ND 89.85 5.66 loop_ _chem_comp_tor.comp_id @@ -445,144 +526,172 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HEB var_1 O2D CGD CBD CAD -173.329 20.000 3 -HEB var_2 CGD CBD CAD C3D -165.500 20.000 3 -HEB var_3 CBD CAD C3D C4D -95.389 20.000 2 -HEB CONST_1 CAD C3D C2D C1D 180.000 0.000 0 -HEB var_4 C3D C2D CMD HMD1 85.637 20.000 1 -HEB CONST_2 C3D C2D C1D CHD 180.000 0.000 0 -HEB var_5 C2D C1D CHD C4C 180.000 20.000 1 -HEB var_6 C1D CHD C4C NC 0.000 20.000 1 -HEB CONST_3 CAD C3D C4D ND 180.000 0.000 0 -HEB var_7 C3D C4D CHA C1A 180.000 20.000 1 -HEB var_8 C4D CHA C1A C2A 180.000 20.000 1 -HEB CONST_4 C3D C4D ND FE 180.000 0.000 0 -HEB CONST_5 C4D ND C1D C2D 0.000 0.000 0 -HEB var_9 C1D ND FE NC 0.000 20.000 1 -HEB var_10 C4B NB FE NC 0.000 20.000 1 -HEB CONST_6 FE NB C1B C2B 180.000 0.000 0 -HEB CONST_7 FE NB C4B C3B 180.000 0.000 0 -HEB CONST_8 NB C4B C3B C2B 0.000 0.000 0 -HEB var_11 C4B C3B CAB CBB -106.252 20.000 2 -HEB var_12 C3B CAB CBB HBB1 -177.105 20.000 3 -HEB CONST_9 C4B C3B C2B C1B 0.000 0.000 0 -HEB var_13 C3B C2B CMB HMB1 -11.254 20.000 1 -HEB CONST_10 C3B C2B C1B CHB 180.000 0.000 0 -HEB var_14 C2B C1B CHB C4A 180.000 20.000 1 -HEB var_15 C1B CHB C4A NA 0.000 20.000 1 -HEB var_16 C4C NC FE ND 0.000 20.000 1 -HEB CONST_11 FE NC C1C C2C 180.000 0.000 0 -HEB CONST_12 FE NC C4C C3C 180.000 0.000 0 -HEB CONST_13 NC C4C C3C C2C 0.000 0.000 0 -HEB var_17 C4C C3C CAC CBC -110.441 20.000 1 -HEB CONST_14 C3C CAC CBC HBC1 -28.883 0.000 0 -HEB CONST_15 C4C C3C C2C C1C 0.000 0.000 0 -HEB var_18 C3C C2C CMC HMC1 -130.350 20.000 1 -HEB CONST_16 C3C C2C C1C CHC 180.000 0.000 0 -HEB var_19 C2C C1C CHC C4B 180.000 20.000 1 -HEB var_20 C1C CHC C4B NB 0.000 20.000 1 -HEB var_21 C1A NA FE ND 0.000 20.000 1 -HEB CONST_17 FE NA C1A C2A 180.000 0.000 0 -HEB CONST_18 FE NA C4A C3A 180.000 0.000 0 -HEB CONST_19 NA C4A C3A C2A 0.000 0.000 0 -HEB var_22 C4A C3A CMA HMA1 -161.562 20.000 1 -HEB CONST_20 C4A C3A C2A CAA 180.000 0.000 0 -HEB CONST_21 C3A C2A C1A CHA 180.000 0.000 0 -HEB var_23 C3A C2A CAA CBA -123.776 20.000 2 -HEB var_24 C2A CAA CBA CGA -125.705 20.000 3 -HEB var_25 CAA CBA CGA O2A 136.721 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -HEB chir_01 FE ND NB NC cross2 +HEB sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +HEB sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +HEB sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +HEB sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +HEB const_0 CHB C1B NB C4B 180.000 0.0 1 +HEB const_1 CHC C4B NB C1B 180.000 0.0 1 +HEB const_2 CHB C1B C2B CMB 0.000 0.0 1 +HEB const_3 CMB C2B C3B CAB 0.000 0.0 1 +HEB sp2_sp3_2 C1B C2B CMB HMB1 150.000 20.0 6 +HEB const_4 CAB C3B C4B CHC 0.000 0.0 1 +HEB sp2_sp3_3 C2B C3B CAB CBB -90.000 20.0 6 +HEB sp2_sp2_3 NB C1B CHB C4A 0.000 5.0 2 +HEB sp2_sp2_4 NA C4A CHB C1B 0.000 5.0 2 +HEB sp3_sp3_2 C3B CAB CBB HBB1 180.000 10.0 3 +HEB const_5 CHC C1C NC C4C 180.000 0.0 1 +HEB const_6 CHD C4C NC C1C 180.000 0.0 1 +HEB const_7 CHC C1C C2C CMC 0.000 0.0 1 +HEB const_8 CMC C2C C3C CAC 0.000 0.0 1 +HEB sp2_sp3_4 C1C C2C CMC HMC1 150.000 20.0 6 +HEB const_9 CAC C3C C4C CHD 0.000 0.0 1 +HEB sp2_sp2_5 C2C C3C CAC CBC 180.000 5.0 2 +HEB sp2_sp2_6 C3C CAC CBC HBC1 180.000 5.0 2 +HEB sp2_sp2_7 NB C4B CHC C1C 0.000 5.0 2 +HEB sp2_sp2_8 NC C1C CHC C4B 0.000 5.0 2 +HEB const_10 CHD C1D ND C4D 180.000 0.0 1 +HEB const_11 CHA C4D ND C1D 180.000 0.0 1 +HEB const_12 CHD C1D C2D CMD 0.000 0.0 1 +HEB const_13 CMD C2D C3D CAD 0.000 0.0 1 +HEB sp2_sp3_5 C1D C2D CMD HMD1 150.000 20.0 6 +HEB const_14 CAD C3D C4D CHA 0.000 0.0 1 +HEB sp2_sp3_6 C2D C3D CAD CBD -90.000 20.0 6 +HEB sp3_sp3_3 C3D CAD CBD CGD 180.000 10.0 3 +HEB sp2_sp3_7 O1D CGD CBD CAD 120.000 20.0 6 +HEB sp2_sp2_9 NC C4C CHD C1D 0.000 5.0 2 +HEB sp2_sp2_10 ND C1D CHD C4C 0.000 5.0 2 +HEB const_15 CHA C1A NA C4A 180.000 0.0 1 +HEB const_16 CHB C4A NA C1A 180.000 0.0 1 +HEB const_17 CHA C1A C2A CAA 0.000 0.0 1 +HEB sp2_sp3_8 C1A C2A CAA CBA -90.000 20.0 6 +HEB const_18 CAA C2A C3A CMA 0.000 0.0 1 +HEB const_19 CMA C3A C4A CHB 0.000 0.0 1 +HEB sp2_sp3_9 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HEB plan-1 CHA 0.020 -HEB plan-1 C1A 0.020 -HEB plan-1 C4D 0.020 -HEB plan-1 HHA 0.020 -HEB plan-2 CHB 0.020 -HEB plan-2 C4A 0.020 -HEB plan-2 C1B 0.020 -HEB plan-2 HHB 0.020 -HEB plan-3 CHC 0.020 -HEB plan-3 C4B 0.020 -HEB plan-3 C1C 0.020 -HEB plan-3 HHC 0.020 -HEB plan-4 CHD 0.020 -HEB plan-4 C4C 0.020 -HEB plan-4 C1D 0.020 -HEB plan-4 HHD 0.020 -HEB plan-5 NA 0.020 -HEB plan-5 FE 0.020 -HEB plan-5 C1A 0.020 -HEB plan-5 C4A 0.020 -HEB plan-5 C2A 0.020 -HEB plan-5 C3A 0.020 -HEB plan-5 CHA 0.020 -HEB plan-5 CAA 0.020 -HEB plan-5 CMA 0.020 -HEB plan-5 CHB 0.020 -HEB plan-5 HHA 0.020 -HEB plan-5 HHB 0.020 -HEB plan-6 CGA 0.020 -HEB plan-6 CBA 0.020 -HEB plan-6 O1A 0.020 -HEB plan-6 O2A 0.020 -HEB plan-7 NB 0.020 -HEB plan-7 FE 0.020 -HEB plan-7 C1B 0.020 -HEB plan-7 C4B 0.020 -HEB plan-7 C2B 0.020 -HEB plan-7 C3B 0.020 -HEB plan-7 CHB 0.020 -HEB plan-7 CMB 0.020 -HEB plan-7 CAB 0.020 -HEB plan-7 CHC 0.020 -HEB plan-7 HHB 0.020 -HEB plan-7 HHC 0.020 -HEB plan-8 NC 0.020 -HEB plan-8 FE 0.020 -HEB plan-8 C1C 0.020 -HEB plan-8 C4C 0.020 -HEB plan-8 C2C 0.020 -HEB plan-8 C3C 0.020 -HEB plan-8 CHC 0.020 -HEB plan-8 CMC 0.020 -HEB plan-8 CAC 0.020 -HEB plan-8 CHD 0.020 -HEB plan-8 HHC 0.020 -HEB plan-8 HAC 0.020 -HEB plan-8 HHD 0.020 -HEB plan-9 CAC 0.020 -HEB plan-9 C3C 0.020 -HEB plan-9 CBC 0.020 -HEB plan-9 HAC 0.020 -HEB plan-9 HBC1 0.020 -HEB plan-9 HBC2 0.020 -HEB plan-10 ND 0.020 -HEB plan-10 FE 0.020 -HEB plan-10 C1D 0.020 -HEB plan-10 C4D 0.020 -HEB plan-10 C2D 0.020 -HEB plan-10 C3D 0.020 -HEB plan-10 CHD 0.020 -HEB plan-10 CMD 0.020 -HEB plan-10 CAD 0.020 -HEB plan-10 CHA 0.020 -HEB plan-10 HHD 0.020 -HEB plan-10 HHA 0.020 -HEB plan-11 CGD 0.020 -HEB plan-11 CBD 0.020 -HEB plan-11 O1D 0.020 -HEB plan-11 O2D 0.020 +HEB plan-13 FE 0.060 +HEB plan-13 NA 0.060 +HEB plan-13 C1A 0.060 +HEB plan-13 C4A 0.060 +HEB plan-14 FE 0.060 +HEB plan-14 NB 0.060 +HEB plan-14 C1B 0.060 +HEB plan-14 C4B 0.060 +HEB plan-15 FE 0.060 +HEB plan-15 NC 0.060 +HEB plan-15 C1C 0.060 +HEB plan-15 C4C 0.060 +HEB plan-16 FE 0.060 +HEB plan-16 ND 0.060 +HEB plan-16 C1D 0.060 +HEB plan-16 C4D 0.060 +HEB plan-1 C1B 0.020 +HEB plan-1 C2B 0.020 +HEB plan-1 C3B 0.020 +HEB plan-1 C4B 0.020 +HEB plan-1 CAB 0.020 +HEB plan-1 CHB 0.020 +HEB plan-1 CHC 0.020 +HEB plan-1 CMB 0.020 +HEB plan-1 NB 0.020 +HEB plan-2 C1C 0.020 +HEB plan-2 C2C 0.020 +HEB plan-2 C3C 0.020 +HEB plan-2 C4C 0.020 +HEB plan-2 CAC 0.020 +HEB plan-2 CHC 0.020 +HEB plan-2 CHD 0.020 +HEB plan-2 CMC 0.020 +HEB plan-2 NC 0.020 +HEB plan-3 C1D 0.020 +HEB plan-3 C2D 0.020 +HEB plan-3 C3D 0.020 +HEB plan-3 C4D 0.020 +HEB plan-3 CAD 0.020 +HEB plan-3 CHA 0.020 +HEB plan-3 CHD 0.020 +HEB plan-3 CMD 0.020 +HEB plan-3 ND 0.020 +HEB plan-4 C1A 0.020 +HEB plan-4 C2A 0.020 +HEB plan-4 C3A 0.020 +HEB plan-4 C4A 0.020 +HEB plan-4 CAA 0.020 +HEB plan-4 CHA 0.020 +HEB plan-4 CHB 0.020 +HEB plan-4 CMA 0.020 +HEB plan-4 NA 0.020 +HEB plan-5 C1A 0.020 +HEB plan-5 C4D 0.020 +HEB plan-5 CHA 0.020 +HEB plan-5 HHA 0.020 +HEB plan-6 C1B 0.020 +HEB plan-6 C4A 0.020 +HEB plan-6 CHB 0.020 +HEB plan-6 HHB 0.020 +HEB plan-7 C1C 0.020 +HEB plan-7 C4B 0.020 +HEB plan-7 CHC 0.020 +HEB plan-7 HHC 0.020 +HEB plan-8 C1D 0.020 +HEB plan-8 C4C 0.020 +HEB plan-8 CHD 0.020 +HEB plan-8 HHD 0.020 +HEB plan-9 CBA 0.020 +HEB plan-9 CGA 0.020 +HEB plan-9 O1A 0.020 +HEB plan-9 O2A 0.020 +HEB plan-10 C3C 0.020 +HEB plan-10 CAC 0.020 +HEB plan-10 CBC 0.020 +HEB plan-10 HAC 0.020 +HEB plan-11 CAC 0.020 +HEB plan-11 CBC 0.020 +HEB plan-11 HBC1 0.020 +HEB plan-11 HBC2 0.020 +HEB plan-12 CBD 0.020 +HEB plan-12 CGD 0.020 +HEB plan-12 O1D 0.020 +HEB plan-12 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HEB ring-1 NB YES +HEB ring-1 C1B YES +HEB ring-1 C2B YES +HEB ring-1 C3B YES +HEB ring-1 C4B YES +HEB ring-2 NC YES +HEB ring-2 C1C YES +HEB ring-2 C2C YES +HEB ring-2 C3C YES +HEB ring-2 C4C YES +HEB ring-3 ND YES +HEB ring-3 C1D YES +HEB ring-3 C2D YES +HEB ring-3 C3D YES +HEB ring-3 C4D YES +HEB ring-4 NA YES +HEB ring-4 C1A YES +HEB ring-4 C2A YES +HEB ring-4 C3A YES +HEB ring-4 C4A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HEB acedrg 311 'dictionary generator' +HEB 'acedrg_database' 12 'data source' +HEB rdkit 2019.09.1 'Chemoinformatics tool' +HEB servalcat 0.4.93 'optimization tool' +HEB metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HEC.cif b/h/HEC.cif index 1f3f20ec1..f63aa2ca7 100644 --- a/h/HEC.cif +++ b/h/HEC.cif @@ -7,93 +7,92 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HEC HEC 'HEME C ' NON-POLYMER 75 43 . +HEC HEC "PROTOPORPHYRIN IX CONTAINING FE" NON-POLYMER 72 42 . data_comp_HEC loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HEC O2D O OC -0.500 0.698 2.03 -2.188 -HEC CGD C C 0.000 0.176 1.992 -3.323 -HEC O1D O OC -0.500 0.769 1.567 -4.337 -HEC CBD C CH2 0.000 -1.244 2.475 -3.475 -HEC HBD1 H H 0.000 -1.499 2.472 -4.431 -HEC HBD2 H H 0.000 -1.321 3.4 -3.136 -HEC CAD C CH2 0.000 -2.177 1.564 -2.69 -HEC HAD1 H H 0.000 -3.061 1.531 -3.133 -HEC HAD2 H H 0.000 -2.299 1.92 -1.776 -HEC C3D C CR5 0.000 -1.6 0.175 -2.615 -HEC C2D C CR5 0.000 -1.24 -0.599 -1.424 -HEC CMD C CH3 0.000 -1.36 -0.199 0.018 -HEC HMD3 H H 0.000 -1.717 -0.96 0.539 -HEC HMD2 H H 0.000 -0.466 0.048 0.361 -HEC HMD1 H H 0.000 -1.97 0.575 0.092 -HEC C1D C CR5 0.000 -0.731 -1.868 -1.994 -HEC CHD C C1 0.000 -0.254 -2.956 -1.124 -HEC HHD H H 0.000 -0.289 -2.798 -0.163 -HEC C4D C CR5 0.000 -1.252 -0.749 -3.718 -HEC CHA C C1 0.000 -1.455 -0.356 -5.119 -HEC HHA H H 0.000 -1.828 0.53 -5.275 -HEC ND N NR5 0.000 -0.745 -1.937 -3.34 -HEC FE FE FE 0.000 -0.126 -3.522 -4.565 -HEC NB N NR5 0.000 0.497 -5.098 -5.798 -HEC C4B C CR5 0.000 0.992 -6.292 -5.41 -HEC C3B C CR5 0.000 1.335 -7.178 -6.54 -HEC CAB C C1 0.000 1.896 -8.545 -6.457 -HEC HAB H H 0.000 2.075 -8.945 -5.586 -HEC CBB C CH3 0.000 2.191 -9.32 -7.715 -HEC HBB3 H H 0.000 1.357 -9.43 -8.234 -HEC HBB2 H H 0.000 2.854 -8.825 -8.255 -HEC HBB1 H H 0.000 2.554 -10.209 -7.477 -HEC C2B C CR5 0.000 1.003 -6.417 -7.747 -HEC CMB C CH3 0.000 1.137 -6.809 -9.193 -HEC HMB3 H H 0.000 0.587 -7.612 -9.364 -HEC HMB2 H H 0.000 0.831 -6.067 -9.771 -HEC HMB1 H H 0.000 2.085 -7.011 -9.388 -HEC C1B C CR5 0.000 0.496 -5.151 -7.153 -HEC CHB C C1 0.000 0.027 -4.046 -8.012 -HEC HHB H H 0.000 0.069 -4.186 -8.976 -HEC NC N NR5 0.000 0.379 -4.638 -2.864 -HEC C4C C CR5 0.000 0.265 -4.261 -1.572 -HEC C3C C CR5 0.000 0.713 -5.295 -0.619 -HEC CAC C C1 0.000 0.717 -5.197 0.857 -HEC HAC H H 0.000 0.4 -4.384 1.292 -HEC CBC C CH3 0.000 1.211 -6.351 1.691 -HEC HBC3 H H 0.000 0.655 -7.148 1.507 -HEC HBC2 H H 0.000 2.152 -6.544 1.456 -HEC HBC1 H H 0.000 1.149 -6.116 2.65 -HEC C2C C CR5 0.000 1.148 -6.424 -1.445 -HEC CMC C CH3 0.000 1.703 -7.758 -1.027 -HEC HMC3 H H 0.000 1.041 -8.221 -0.457 -HEC HMC2 H H 0.000 1.895 -8.306 -1.827 -HEC HMC1 H H 0.000 2.537 -7.616 -0.514 -HEC C1C C CR5 0.000 0.891 -5.892 -2.809 -HEC CHC C C1 0.000 1.186 -6.701 -4.007 -HEC HHC H H 0.000 1.551 -7.592 -3.857 -HEC NA N NR5 0.000 -0.625 -2.4 -6.263 -HEC C4A C CR5 0.000 -0.503 -2.749 -7.558 -HEC C3A C CR5 0.000 -0.95 -1.722 -8.53 -HEC CMA C CH3 0.000 -0.949 -1.791 -10.03 -HEC HMA3 H H 0.000 -1.342 -0.961 -10.396 -HEC HMA2 H H 0.000 -0.018 -1.891 -10.35 -HEC HMA1 H H 0.000 -1.483 -2.571 -10.32 -HEC C2A C CR5 0.000 -1.391 -0.623 -7.665 -HEC C1A C CR5 0.000 -1.143 -1.159 -6.309 -HEC CAA C CH2 0.000 -1.955 0.719 -8.046 -HEC HAA1 H H 0.000 -1.945 0.821 -9.029 -HEC HAA2 H H 0.000 -1.395 1.43 -7.648 -HEC CBA C CH2 0.000 -3.379 0.829 -7.522 -HEC HBA1 H H 0.000 -3.603 0.012 -7.012 -HEC HBA2 H H 0.000 -4.01 0.904 -8.28 -HEC CGA C C 0.000 -3.508 2.035 -6.625 -HEC O1A O OC -0.500 -3.131 3.147 -7.052 -HEC O2A O OC -0.500 -3.991 1.874 -5.486 +HEC FE FE FE FE 2.00 1.994 -20.643 36.713 +HEC CHA CHA C C1 0 2.715 -19.540 39.859 +HEC CHB CHB C C1 0 3.328 -17.787 35.427 +HEC CHC CHC C C1 0 1.715 -21.935 33.562 +HEC CHD CHD C C1 0 0.910 -23.604 38.022 +HEC C1A C1A C CR5 0 3.059 -18.659 38.831 +HEC C2A C2A C CR5 0 3.598 -17.393 38.965 +HEC C3A C3A C CR5 0 3.776 -16.899 37.706 +HEC C4A C4A C CR5 0 3.347 -17.862 36.823 +HEC CMA CMA C CH3 0 4.347 -15.544 37.371 +HEC CAA CAA C CH2 0 3.935 -16.693 40.258 +HEC CBA CBA C CH2 0 5.333 -17.002 40.786 +HEC CGA CGA C C 0 5.760 -16.155 41.982 +HEC O1A O1A O O 0 6.462 -15.145 41.764 +HEC O2A O2A O OC -1 5.386 -16.516 43.118 +HEC C1B C1B C CR5 0 2.989 -18.756 34.477 +HEC C2B C2B C CR5 0 3.087 -18.630 33.092 +HEC C3B C3B C CR5 0 2.648 -19.849 32.519 +HEC C4B C4B C CR5 0 2.260 -20.633 33.604 +HEC CMB CMB C CH3 0 3.634 -17.444 32.344 +HEC CAB CAB C C1 0 2.523 -20.260 31.090 +HEC CBB CBB C C2 0 2.497 -19.607 29.949 +HEC C1C C1C C CR5 0 1.348 -22.804 34.595 +HEC C2C C2C C CR5 0 0.835 -24.093 34.448 +HEC C3C C3C C CR5 0 0.615 -24.617 35.746 +HEC C4C C4C C CR5 0 0.978 -23.587 36.613 +HEC CMC CMC C CH3 0 0.615 -24.821 33.150 +HEC CAC CAC C C1 0 0.063 -25.934 36.183 +HEC CBC CBC C C2 0 -0.631 -26.879 35.587 +HEC C1D C1D C CR5 0 1.350 -22.672 38.968 +HEC C2D C2D C CR5 0 1.338 -22.794 40.338 +HEC C3D C3D C CR5 0 1.852 -21.646 40.860 +HEC C4D C4D C CR5 0 2.166 -20.824 39.794 +HEC CMD CMD C CH3 0 0.862 -23.967 41.158 +HEC CAD CAD C CH2 0 2.030 -21.332 42.324 +HEC CBD CBD C CH2 0 0.852 -20.591 42.952 +HEC CGD CGD C C 0 1.061 -20.186 44.408 +HEC O1D O1D O O 0 1.650 -19.108 44.637 +HEC O2D O2D O OC -1 0.633 -20.951 45.297 +HEC NA NA N NRD5 -1 2.896 -18.947 37.511 +HEC NB NB N NRD5 1 2.468 -19.966 34.807 +HEC NC NC N NRD5 -1 1.427 -22.473 35.910 +HEC ND ND N NRD5 1 1.854 -21.452 38.625 +HEC HHA HHA H H 0 2.878 -19.218 40.733 +HEC HHB HHB H H 0 3.539 -16.938 35.070 +HEC HHC HHC H H 0 1.549 -22.259 32.691 +HEC HHD HHD H H 0 0.456 -24.351 38.381 +HEC HMA HMA H H 0 4.710 -15.546 36.472 +HEC HMAA HMAA H H 0 5.061 -15.322 37.990 +HEC HMAB HMAB H H 0 3.648 -14.872 37.434 +HEC HAA HAA H H 0 3.279 -16.943 40.945 +HEC HAAA HAAA H H 0 3.850 -15.722 40.142 +HEC HBA HBA H H 0 5.984 -16.867 40.058 +HEC HBAA HBAA H H 0 5.372 -17.951 41.044 +HEC HMB HMB H H 0 4.022 -17.734 31.505 +HEC HMBA HMBA H H 0 4.324 -17.008 32.869 +HEC HMBB HMBB H H 0 2.918 -16.813 32.166 +HEC HAB HAB H H 0 2.487 -21.192 30.944 +HEC HBB HBB H H 0 2.453 -20.084 29.137 +HEC HBBA HBBA H H 0 2.487 -18.665 29.939 +HEC HMC HMC H H 0 0.688 -25.777 33.291 +HEC HMCA HMCA H H 0 1.285 -24.554 32.500 +HEC HMCB HMCB H H 0 -0.269 -24.613 32.805 +HEC HAC HAC H H 0 0.276 -26.181 37.069 +HEC HBC HBC H H 0 -0.840 -27.671 36.055 +HEC HBCA HBCA H H 0 -0.949 -26.755 34.709 +HEC HMD HMD H H 0 1.550 -24.224 41.793 +HEC HMDA HMDA H H 0 0.667 -24.725 40.588 +HEC HMDB HMDB H H 0 0.058 -23.717 41.643 +HEC HAD HAD H H 0 2.840 -20.788 42.444 +HEC HADA HADA H H 0 2.185 -22.160 42.828 +HEC HBD HBD H H 0 0.053 -21.164 42.898 +HEC HBDA HBDA H H 0 0.671 -19.780 42.423 loop_ _chem_comp_tree.comp_id @@ -101,181 +100,257 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HEC O2D n/a CGD START -HEC CGD O2D CBD . -HEC O1D CGD . . -HEC CBD CGD CAD . -HEC HBD1 CBD . . -HEC HBD2 CBD . . -HEC CAD CBD C3D . -HEC HAD1 CAD . . -HEC HAD2 CAD . . -HEC C3D CAD C4D . -HEC C2D C3D C1D . -HEC CMD C2D HMD1 . -HEC HMD3 CMD . . -HEC HMD2 CMD . . -HEC HMD1 CMD . . -HEC C1D C2D CHD . -HEC CHD C1D HHD . -HEC HHD CHD . . -HEC C4D C3D ND . -HEC CHA C4D HHA . -HEC HHA CHA . . -HEC ND C4D FE . -HEC FE ND NA . -HEC NB FE C4B . -HEC C4B NB C3B . -HEC C3B C4B C2B . -HEC CAB C3B CBB . -HEC HAB CAB . . -HEC CBB CAB HBB1 . -HEC HBB3 CBB . . -HEC HBB2 CBB . . -HEC HBB1 CBB . . -HEC C2B C3B C1B . -HEC CMB C2B HMB1 . -HEC HMB3 CMB . . -HEC HMB2 CMB . . -HEC HMB1 CMB . . -HEC C1B C2B CHB . -HEC CHB C1B HHB . -HEC HHB CHB . . -HEC NC FE C4C . -HEC C4C NC C3C . -HEC C3C C4C C2C . -HEC CAC C3C CBC . -HEC HAC CAC . . -HEC CBC CAC HBC1 . -HEC HBC3 CBC . . -HEC HBC2 CBC . . -HEC HBC1 CBC . . -HEC C2C C3C C1C . -HEC CMC C2C HMC1 . -HEC HMC3 CMC . . -HEC HMC2 CMC . . -HEC HMC1 CMC . . -HEC C1C C2C CHC . -HEC CHC C1C HHC . -HEC HHC CHC . . -HEC NA FE C4A . -HEC C4A NA C3A . -HEC C3A C4A C2A . -HEC CMA C3A HMA1 . -HEC HMA3 CMA . . -HEC HMA2 CMA . . -HEC HMA1 CMA . . -HEC C2A C3A CAA . -HEC C1A C2A . . -HEC CAA C2A CBA . -HEC HAA1 CAA . . -HEC HAA2 CAA . . -HEC CBA CAA CGA . -HEC HBA1 CBA . . -HEC HBA2 CBA . . -HEC CGA CBA O2A . -HEC O1A CGA . . -HEC O2A CGA . END -HEC CHA C1A . ADD -HEC CHB C4A . ADD -HEC CHC C4B . ADD -HEC CHD C4C . ADD -HEC NA C1A . ADD -HEC NB C1B . ADD -HEC NC C1C . ADD -HEC ND C1D . ADD +HEC O2D n/a CGD START +HEC CGD O2D CBD . +HEC O1D CGD . . +HEC CBD CGD CAD . +HEC HBD1 CBD . . +HEC HBD2 CBD . . +HEC CAD CBD C3D . +HEC HAD1 CAD . . +HEC HAD2 CAD . . +HEC C3D CAD C4D . +HEC C2D C3D C1D . +HEC CMD C2D HMD1 . +HEC HMD3 CMD . . +HEC HMD2 CMD . . +HEC HMD1 CMD . . +HEC C1D C2D CHD . +HEC CHD C1D HHD . +HEC HHD CHD . . +HEC C4D C3D ND . +HEC CHA C4D HHA . +HEC HHA CHA . . +HEC ND C4D FE . +HEC FE ND NA . +HEC NB FE C4B . +HEC C4B NB C3B . +HEC C3B C4B C2B . +HEC CAB C3B CBB . +HEC HAB CAB . . +HEC CBB CAB HBB1 . +HEC HBB3 CBB . . +HEC HBB2 CBB . . +HEC HBB1 CBB . . +HEC C2B C3B C1B . +HEC CMB C2B HMB1 . +HEC HMB3 CMB . . +HEC HMB2 CMB . . +HEC HMB1 CMB . . +HEC C1B C2B CHB . +HEC CHB C1B HHB . +HEC HHB CHB . . +HEC NC FE C4C . +HEC C4C NC C3C . +HEC C3C C4C C2C . +HEC CAC C3C CBC . +HEC HAC CAC . . +HEC CBC CAC HBC1 . +HEC HBC3 CBC . . +HEC HBC2 CBC . . +HEC HBC1 CBC . . +HEC C2C C3C C1C . +HEC CMC C2C HMC1 . +HEC HMC3 CMC . . +HEC HMC2 CMC . . +HEC HMC1 CMC . . +HEC C1C C2C CHC . +HEC CHC C1C HHC . +HEC HHC CHC . . +HEC NA FE C4A . +HEC C4A NA C3A . +HEC C3A C4A C2A . +HEC CMA C3A HMA1 . +HEC HMA3 CMA . . +HEC HMA2 CMA . . +HEC HMA1 CMA . . +HEC C2A C3A CAA . +HEC C1A C2A . . +HEC CAA C2A CBA . +HEC HAA1 CAA . . +HEC HAA2 CAA . . +HEC CBA CAA CGA . +HEC HBA1 CBA . . +HEC HBA2 CBA . . +HEC CGA CBA O2A . +HEC O1A CGA . . +HEC O2A CGA . END +HEC CHA C1A . ADD +HEC CHB C4A . ADD +HEC CHC C4B . ADD +HEC CHD C4C . ADD +HEC NA C1A . ADD +HEC NB C1B . ADD +HEC NC C1C . ADD +HEC ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HEC CHA C(C[5a]C[5a]N[5a])2(H) +HEC CHB C(C[5a]C[5a]N[5a])2(H) +HEC CHC C(C[5a]C[5a]N[5a])2(H) +HEC CHD C(C[5a]C[5a]N[5a])2(H) +HEC C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEC C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HEC C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEC C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEC CMA C(C[5a]C[5a]2)(H)3 +HEC CAA C(C[5a]C[5a]2)(CCHH)(H)2 +HEC CBA C(CC[5a]HH)(COO)(H)2 +HEC CGA C(CCHH)(O)2 +HEC O1A O(CCO) +HEC O2A O(CCO) +HEC C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HEC C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEC C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HEC C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEC CMB C(C[5a]C[5a]2)(H)3 +HEC CAB C(C[5a]C[5a]2)(CHH)(H) +HEC CBB C(CC[5a]H)(H)2 +HEC C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HEC C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEC C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HEC C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEC CMC C(C[5a]C[5a]2)(H)3 +HEC CAC C(C[5a]C[5a]2)(CHH)(H) +HEC CBC C(CC[5a]H)(H)2 +HEC C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEC C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEC C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HEC C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEC CMD C(C[5a]C[5a]2)(H)3 +HEC CAD C(C[5a]C[5a]2)(CCHH)(H)2 +HEC CBD C(CC[5a]HH)(COO)(H)2 +HEC CGD C(CCHH)(O)2 +HEC O1D O(CCO) +HEC O2D O(CCO) +HEC NA N[5a](C[5a]C[5a]C)2{2|C<4>} +HEC NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HEC NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HEC ND N[5a](C[5a]C[5a]C)2{2|C<4>} +HEC HHA H(CC[5a]2) +HEC HHB H(CC[5a]2) +HEC HHC H(CC[5a]2) +HEC HHD H(CC[5a]2) +HEC HMA H(CC[5a]HH) +HEC HMAA H(CC[5a]HH) +HEC HMAB H(CC[5a]HH) +HEC HAA H(CC[5a]CH) +HEC HAAA H(CC[5a]CH) +HEC HBA H(CCCH) +HEC HBAA H(CCCH) +HEC HMB H(CC[5a]HH) +HEC HMBA H(CC[5a]HH) +HEC HMBB H(CC[5a]HH) +HEC HAB H(CC[5a]C) +HEC HBB H(CCH) +HEC HBBA H(CCH) +HEC HMC H(CC[5a]HH) +HEC HMCA H(CC[5a]HH) +HEC HMCB H(CC[5a]HH) +HEC HAC H(CC[5a]C) +HEC HBC H(CCH) +HEC HBCA H(CCH) +HEC HMD H(CC[5a]HH) +HEC HMDA H(CC[5a]HH) +HEC HMDB H(CC[5a]HH) +HEC HAD H(CC[5a]CH) +HEC HADA H(CC[5a]CH) +HEC HBD H(CCCH) +HEC HBDA H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HEC NA FE single 2.090 0.020 2.090 0.020 -HEC NB FE single 2.090 0.020 2.090 0.020 -HEC NC FE single 2.090 0.020 2.090 0.020 -HEC FE ND single 2.090 0.020 2.090 0.020 -HEC CHA C1A double 1.483 0.020 1.483 0.020 -HEC CHA C4D single 1.483 0.020 1.483 0.020 -HEC HHA CHA single 1.082 0.013 0.975 0.010 -HEC CHB C4A double 1.483 0.020 1.483 0.020 -HEC CHB C1B single 1.483 0.020 1.483 0.020 -HEC HHB CHB single 1.082 0.013 0.975 0.010 -HEC CHC C4B double 1.483 0.020 1.483 0.020 -HEC CHC C1C single 1.483 0.020 1.483 0.020 -HEC HHC CHC single 1.082 0.013 0.975 0.010 -HEC CHD C4C double 1.483 0.020 1.483 0.020 -HEC CHD C1D single 1.483 0.020 1.483 0.020 -HEC HHD CHD single 1.082 0.013 0.975 0.010 -HEC NA C1A single 1.337 0.020 1.337 0.020 -HEC C4A NA single 1.337 0.020 1.337 0.020 -HEC C1A C2A single 1.490 0.020 1.490 0.020 -HEC C2A C3A double 1.490 0.020 1.490 0.020 -HEC CAA C2A single 1.510 0.020 1.510 0.020 -HEC C3A C4A single 1.490 0.020 1.490 0.020 -HEC CMA C3A single 1.506 0.020 1.506 0.020 -HEC HMA1 CMA single 1.089 0.010 0.989 0.005 -HEC HMA2 CMA single 1.089 0.010 0.989 0.005 -HEC HMA3 CMA single 1.089 0.010 0.989 0.005 -HEC CBA CAA single 1.524 0.020 1.524 0.020 -HEC HAA1 CAA single 1.089 0.010 0.989 0.005 -HEC HAA2 CAA single 1.089 0.010 0.989 0.005 -HEC CGA CBA single 1.510 0.020 1.510 0.020 -HEC HBA1 CBA single 1.089 0.010 0.989 0.005 -HEC HBA2 CBA single 1.089 0.010 0.989 0.005 -HEC O1A CGA deloc 1.250 0.020 1.250 0.020 -HEC O2A CGA deloc 1.250 0.020 1.250 0.020 -HEC NB C1B single 1.337 0.020 1.337 0.020 -HEC C4B NB single 1.337 0.020 1.337 0.020 -HEC C1B C2B double 1.490 0.020 1.490 0.020 -HEC C2B C3B single 1.490 0.020 1.490 0.020 -HEC CMB C2B single 1.506 0.020 1.506 0.020 -HEC C3B C4B single 1.490 0.020 1.490 0.020 -HEC CAB C3B double 1.483 0.020 1.483 0.020 -HEC HMB1 CMB single 1.089 0.010 0.989 0.005 -HEC HMB2 CMB single 1.089 0.010 0.989 0.005 -HEC HMB3 CMB single 1.089 0.010 0.989 0.005 -HEC CBB CAB single 1.510 0.020 1.510 0.020 -HEC HAB CAB single 1.082 0.013 0.975 0.010 -HEC HBB1 CBB single 1.089 0.010 0.989 0.005 -HEC HBB2 CBB single 1.089 0.010 0.989 0.005 -HEC HBB3 CBB single 1.089 0.010 0.989 0.005 -HEC NC C1C single 1.337 0.020 1.337 0.020 -HEC C4C NC single 1.337 0.020 1.337 0.020 -HEC C1C C2C double 1.490 0.020 1.490 0.020 -HEC C2C C3C single 1.490 0.020 1.490 0.020 -HEC CMC C2C single 1.506 0.020 1.506 0.020 -HEC C3C C4C single 1.490 0.020 1.490 0.020 -HEC CAC C3C double 1.483 0.020 1.483 0.020 -HEC HMC1 CMC single 1.089 0.010 0.989 0.005 -HEC HMC2 CMC single 1.089 0.010 0.989 0.005 -HEC HMC3 CMC single 1.089 0.010 0.989 0.005 -HEC CBC CAC single 1.510 0.020 1.510 0.020 -HEC HAC CAC single 1.082 0.013 0.975 0.010 -HEC HBC1 CBC single 1.089 0.010 0.989 0.005 -HEC HBC2 CBC single 1.089 0.010 0.989 0.005 -HEC HBC3 CBC single 1.089 0.010 0.989 0.005 -HEC ND C1D single 1.337 0.020 1.337 0.020 -HEC ND C4D single 1.337 0.020 1.337 0.020 -HEC C1D C2D double 1.490 0.020 1.490 0.020 -HEC C2D C3D single 1.490 0.020 1.490 0.020 -HEC CMD C2D single 1.506 0.020 1.506 0.020 -HEC C4D C3D double 1.490 0.020 1.490 0.020 -HEC C3D CAD single 1.510 0.020 1.510 0.020 -HEC HMD1 CMD single 1.089 0.010 0.989 0.005 -HEC HMD2 CMD single 1.089 0.010 0.989 0.005 -HEC HMD3 CMD single 1.089 0.010 0.989 0.005 -HEC CAD CBD single 1.524 0.020 1.524 0.020 -HEC HAD1 CAD single 1.089 0.010 0.989 0.005 -HEC HAD2 CAD single 1.089 0.010 0.989 0.005 -HEC CBD CGD single 1.510 0.020 1.510 0.020 -HEC HBD1 CBD single 1.089 0.010 0.989 0.005 -HEC HBD2 CBD single 1.089 0.010 0.989 0.005 -HEC O1D CGD deloc 1.250 0.020 1.250 0.020 -HEC CGD O2D deloc 1.250 0.020 1.250 0.020 +HEC FE NA SINGLE n 1.9 0.06 1.9 0.06 +HEC FE NB SINGLE n 1.9 0.06 1.9 0.06 +HEC FE NC SINGLE n 1.9 0.06 1.9 0.06 +HEC FE ND SINGLE n 1.9 0.06 1.9 0.06 +HEC CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +HEC CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +HEC CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +HEC CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 +HEC CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +HEC CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +HEC CHD C4C SINGLE n 1.407 0.0200 1.407 0.0200 +HEC CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +HEC C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +HEC C1A NA SINGLE y 1.350 0.0200 1.350 0.0200 +HEC C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +HEC C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +HEC C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +HEC C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +HEC C4A NA SINGLE y 1.350 0.0200 1.350 0.0200 +HEC CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +HEC CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +HEC CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +HEC CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +HEC C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +HEC C1B NB DOUBLE y 1.350 0.0200 1.350 0.0200 +HEC C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 +HEC C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +HEC C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +HEC C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +HEC C4B NB SINGLE y 1.388 0.0142 1.388 0.0142 +HEC CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +HEC C1C C2C DOUBLE y 1.379 0.0175 1.379 0.0175 +HEC C1C NC SINGLE y 1.350 0.0200 1.350 0.0200 +HEC C2C C3C SINGLE y 1.401 0.0200 1.401 0.0200 +HEC C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +HEC C3C C4C DOUBLE y 1.388 0.0111 1.388 0.0111 +HEC C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +HEC C4C NC SINGLE y 1.388 0.0142 1.388 0.0142 +HEC CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +HEC C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +HEC C1D ND SINGLE y 1.350 0.0200 1.350 0.0200 +HEC C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +HEC C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +HEC C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +HEC C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +HEC C4D ND DOUBLE y 1.350 0.0200 1.350 0.0200 +HEC CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +HEC CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +HEC CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +HEC CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +HEC CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +HEC CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +HEC CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +HEC CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +HEC CMA HMA SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CMA HMAA SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CMA HMAB SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CAA HAA SINGLE n 1.092 0.0100 0.983 0.0149 +HEC CAA HAAA SINGLE n 1.092 0.0100 0.983 0.0149 +HEC CBA HBA SINGLE n 1.092 0.0100 0.985 0.0125 +HEC CBA HBAA SINGLE n 1.092 0.0100 0.985 0.0125 +HEC CMB HMB SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CMB HMBA SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CMB HMBB SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +HEC CBB HBB SINGLE n 1.085 0.0150 0.943 0.0100 +HEC CBB HBBA SINGLE n 1.085 0.0150 0.943 0.0100 +HEC CMC HMC SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CMC HMCA SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CMC HMCB SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +HEC CBC HBC SINGLE n 1.085 0.0150 0.943 0.0100 +HEC CBC HBCA SINGLE n 1.085 0.0150 0.943 0.0100 +HEC CMD HMD SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CMD HMDA SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CMD HMDB SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CAD HAD SINGLE n 1.092 0.0100 0.983 0.0149 +HEC CAD HADA SINGLE n 1.092 0.0100 0.983 0.0149 +HEC CBD HBD SINGLE n 1.092 0.0100 0.985 0.0125 +HEC CBD HBDA SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -284,156 +359,150 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HEC O2D CGD O1D 123.000 3.000 -HEC O2D CGD CBD 118.500 3.000 -HEC O1D CGD CBD 118.500 3.000 -HEC CGD CBD HBD1 109.470 3.000 -HEC CGD CBD HBD2 109.470 3.000 -HEC CGD CBD CAD 109.470 3.000 -HEC HBD1 CBD HBD2 107.900 3.000 -HEC HBD1 CBD CAD 109.470 3.000 -HEC HBD2 CBD CAD 109.470 3.000 -HEC CBD CAD HAD1 109.470 3.000 -HEC CBD CAD HAD2 109.470 3.000 -HEC CBD CAD C3D 109.470 3.000 -HEC HAD1 CAD HAD2 107.900 3.000 -HEC HAD1 CAD C3D 109.470 3.000 -HEC HAD2 CAD C3D 109.470 3.000 -HEC CAD C3D C2D 126.000 3.000 -HEC CAD C3D C4D 126.000 3.000 -HEC C2D C3D C4D 108.000 3.000 -HEC C3D C2D CMD 126.000 3.000 -HEC C3D C2D C1D 108.000 3.000 -HEC CMD C2D C1D 126.000 3.000 -HEC C2D CMD HMD3 109.470 3.000 -HEC C2D CMD HMD2 109.470 3.000 -HEC C2D CMD HMD1 109.470 3.000 -HEC HMD3 CMD HMD2 109.470 3.000 -HEC HMD3 CMD HMD1 109.470 3.000 -HEC HMD2 CMD HMD1 109.470 3.000 -HEC C2D C1D CHD 117.000 3.000 -HEC C2D C1D ND 108.000 3.000 -HEC CHD C1D ND 108.000 3.000 -HEC C1D CHD HHD 120.000 3.000 -HEC C1D CHD C4C 120.000 3.000 -HEC HHD CHD C4C 120.000 3.000 -HEC C3D C4D CHA 117.000 3.000 -HEC C3D C4D ND 108.000 3.000 -HEC CHA C4D ND 108.000 3.000 -HEC C4D CHA HHA 120.000 3.000 -HEC C4D CHA C1A 120.000 3.000 -HEC HHA CHA C1A 120.000 3.000 -HEC C4D ND FE 126.000 3.000 -HEC C4D ND C1D 108.000 3.000 -HEC FE ND C1D 126.000 3.000 -HEC ND FE NB 180.000 3.000 -HEC ND FE NC 90.000 3.000 -HEC ND FE NA 90.000 3.000 -HEC NB FE NC 90.000 3.000 -HEC NB FE NA 90.000 3.000 -HEC NC FE NA 180.000 3.000 -HEC FE NB C4B 126.000 3.000 -HEC FE NB C1B 126.000 3.000 -HEC C4B NB C1B 108.000 3.000 -HEC NB C4B C3B 108.000 3.000 -HEC NB C4B CHC 108.000 3.000 -HEC C3B C4B CHC 117.000 3.000 -HEC C4B C3B CAB 117.000 3.000 -HEC C4B C3B C2B 108.000 3.000 -HEC CAB C3B C2B 117.000 3.000 -HEC C3B CAB HAB 120.000 3.000 -HEC C3B CAB CBB 120.000 3.000 -HEC HAB CAB CBB 120.000 3.000 -HEC CAB CBB HBB3 109.470 3.000 -HEC CAB CBB HBB2 109.470 3.000 -HEC CAB CBB HBB1 109.470 3.000 -HEC HBB3 CBB HBB2 109.470 3.000 -HEC HBB3 CBB HBB1 109.470 3.000 -HEC HBB2 CBB HBB1 109.470 3.000 -HEC C3B C2B CMB 126.000 3.000 -HEC C3B C2B C1B 108.000 3.000 -HEC CMB C2B C1B 126.000 3.000 -HEC C2B CMB HMB3 109.470 3.000 -HEC C2B CMB HMB2 109.470 3.000 -HEC C2B CMB HMB1 109.470 3.000 -HEC HMB3 CMB HMB2 109.470 3.000 -HEC HMB3 CMB HMB1 109.470 3.000 -HEC HMB2 CMB HMB1 109.470 3.000 -HEC C2B C1B CHB 117.000 3.000 -HEC C2B C1B NB 108.000 3.000 -HEC CHB C1B NB 108.000 3.000 -HEC C1B CHB HHB 120.000 3.000 -HEC C1B CHB C4A 120.000 3.000 -HEC HHB CHB C4A 120.000 3.000 -HEC FE NC C4C 126.000 3.000 -HEC FE NC C1C 126.000 3.000 -HEC C4C NC C1C 108.000 3.000 -HEC NC C4C C3C 108.000 3.000 -HEC NC C4C CHD 108.000 3.000 -HEC C3C C4C CHD 117.000 3.000 -HEC C4C C3C CAC 117.000 3.000 -HEC C4C C3C C2C 108.000 3.000 -HEC CAC C3C C2C 117.000 3.000 -HEC C3C CAC HAC 120.000 3.000 -HEC C3C CAC CBC 120.000 3.000 -HEC HAC CAC CBC 120.000 3.000 -HEC CAC CBC HBC3 109.470 3.000 -HEC CAC CBC HBC2 109.470 3.000 -HEC CAC CBC HBC1 109.470 3.000 -HEC HBC3 CBC HBC2 109.470 3.000 -HEC HBC3 CBC HBC1 109.470 3.000 -HEC HBC2 CBC HBC1 109.470 3.000 -HEC C3C C2C CMC 126.000 3.000 -HEC C3C C2C C1C 108.000 3.000 -HEC CMC C2C C1C 126.000 3.000 -HEC C2C CMC HMC3 109.470 3.000 -HEC C2C CMC HMC2 109.470 3.000 -HEC C2C CMC HMC1 109.470 3.000 -HEC HMC3 CMC HMC2 109.470 3.000 -HEC HMC3 CMC HMC1 109.470 3.000 -HEC HMC2 CMC HMC1 109.470 3.000 -HEC C2C C1C CHC 117.000 3.000 -HEC C2C C1C NC 108.000 3.000 -HEC CHC C1C NC 108.000 3.000 -HEC C1C CHC HHC 120.000 3.000 -HEC C1C CHC C4B 120.000 3.000 -HEC HHC CHC C4B 120.000 3.000 -HEC FE NA C4A 126.000 3.000 -HEC FE NA C1A 126.000 3.000 -HEC C4A NA C1A 108.000 3.000 -HEC NA C4A C3A 108.000 3.000 -HEC NA C4A CHB 108.000 3.000 -HEC C3A C4A CHB 117.000 3.000 -HEC C4A C3A CMA 126.000 3.000 -HEC C4A C3A C2A 108.000 3.000 -HEC CMA C3A C2A 126.000 3.000 -HEC C3A CMA HMA3 109.470 3.000 -HEC C3A CMA HMA2 109.470 3.000 -HEC C3A CMA HMA1 109.470 3.000 -HEC HMA3 CMA HMA2 109.470 3.000 -HEC HMA3 CMA HMA1 109.470 3.000 -HEC HMA2 CMA HMA1 109.470 3.000 -HEC C3A C2A C1A 108.000 3.000 -HEC C3A C2A CAA 126.000 3.000 -HEC C1A C2A CAA 126.000 3.000 -HEC C2A C1A CHA 117.000 3.000 -HEC C2A C1A NA 108.000 3.000 -HEC CHA C1A NA 108.000 3.000 -HEC C2A CAA HAA1 109.470 3.000 -HEC C2A CAA HAA2 109.470 3.000 -HEC C2A CAA CBA 109.470 3.000 -HEC HAA1 CAA HAA2 107.900 3.000 -HEC HAA1 CAA CBA 109.470 3.000 -HEC HAA2 CAA CBA 109.470 3.000 -HEC CAA CBA HBA1 109.470 3.000 -HEC CAA CBA HBA2 109.470 3.000 -HEC CAA CBA CGA 109.470 3.000 -HEC HBA1 CBA HBA2 107.900 3.000 -HEC HBA1 CBA CGA 109.470 3.000 -HEC HBA2 CBA CGA 109.470 3.000 -HEC CBA CGA O1A 118.500 3.000 -HEC CBA CGA O2A 118.500 3.000 -HEC O1A CGA O2A 123.000 3.000 +HEC FE NA C1A 127.3755 5.0 +HEC FE NA C4A 127.3755 5.0 +HEC FE NB C1B 127.1020 5.0 +HEC FE NB C4B 127.1020 5.0 +HEC FE NC C1C 127.1020 5.0 +HEC FE NC C4C 127.1020 5.0 +HEC FE ND C1D 127.3755 5.0 +HEC FE ND C4D 127.3755 5.0 +HEC C1A CHA C4D 124.237 3.00 +HEC C1A CHA HHA 117.882 3.00 +HEC C4D CHA HHA 117.882 3.00 +HEC C4A CHB C1B 124.237 3.00 +HEC C4A CHB HHB 117.882 3.00 +HEC C1B CHB HHB 117.882 3.00 +HEC C4B CHC C1C 124.237 3.00 +HEC C4B CHC HHC 117.882 3.00 +HEC C1C CHC HHC 117.882 3.00 +HEC C4C CHD C1D 124.237 3.00 +HEC C4C CHD HHD 117.882 3.00 +HEC C1D CHD HHD 117.882 3.00 +HEC CHA C1A C2A 128.506 3.00 +HEC CHA C1A NA 122.751 3.00 +HEC C2A C1A NA 108.743 1.50 +HEC C1A C2A C3A 108.632 3.00 +HEC C1A C2A CAA 125.377 3.00 +HEC C3A C2A CAA 125.990 1.50 +HEC C2A C3A C4A 108.632 3.00 +HEC C2A C3A CMA 124.744 3.00 +HEC C4A C3A CMA 126.624 1.50 +HEC CHB C4A C3A 128.506 3.00 +HEC CHB C4A NA 122.751 3.00 +HEC C3A C4A NA 108.743 1.50 +HEC C3A CMA HMA 109.572 1.50 +HEC C3A CMA HMAA 109.572 1.50 +HEC C3A CMA HMAB 109.572 1.50 +HEC HMA CMA HMAA 109.322 1.87 +HEC HMA CMA HMAB 109.322 1.87 +HEC HMAA CMA HMAB 109.322 1.87 +HEC C2A CAA CBA 113.932 3.00 +HEC C2A CAA HAA 109.001 1.50 +HEC C2A CAA HAAA 109.001 1.50 +HEC CBA CAA HAA 108.631 1.50 +HEC CBA CAA HAAA 108.631 1.50 +HEC HAA CAA HAAA 107.419 2.31 +HEC CAA CBA CGA 114.716 3.00 +HEC CAA CBA HBA 108.790 1.50 +HEC CAA CBA HBAA 108.790 1.50 +HEC CGA CBA HBA 108.586 1.50 +HEC CGA CBA HBAA 108.586 1.50 +HEC HBA CBA HBAA 107.505 1.50 +HEC CBA CGA O1A 117.968 3.00 +HEC CBA CGA O2A 117.968 3.00 +HEC O1A CGA O2A 124.063 1.82 +HEC CHB C1B C2B 128.232 3.00 +HEC CHB C1B NB 122.477 3.00 +HEC C2B C1B NB 109.291 1.50 +HEC C1B C2B C3B 108.186 3.00 +HEC C1B C2B CMB 126.778 1.50 +HEC C3B C2B CMB 125.036 3.00 +HEC C2B C3B C4B 107.432 3.00 +HEC C2B C3B CAB 125.770 3.00 +HEC C4B C3B CAB 126.798 3.00 +HEC CHC C4B C3B 128.949 3.00 +HEC CHC C4B NB 121.757 3.00 +HEC C3B C4B NB 109.294 2.29 +HEC C2B CMB HMB 109.572 1.50 +HEC C2B CMB HMBA 109.572 1.50 +HEC C2B CMB HMBB 109.572 1.50 +HEC HMB CMB HMBA 109.322 1.87 +HEC HMB CMB HMBB 109.322 1.87 +HEC HMBA CMB HMBB 109.322 1.87 +HEC C3B CAB CBB 127.109 3.00 +HEC C3B CAB HAB 116.019 1.61 +HEC CBB CAB HAB 116.872 2.59 +HEC CAB CBB HBB 119.970 1.50 +HEC CAB CBB HBBA 119.970 1.50 +HEC HBB CBB HBBA 120.061 1.50 +HEC CHC C1C C2C 128.232 3.00 +HEC CHC C1C NC 122.477 3.00 +HEC C2C C1C NC 109.291 1.50 +HEC C1C C2C C3C 108.186 3.00 +HEC C1C C2C CMC 126.778 1.50 +HEC C3C C2C CMC 125.036 3.00 +HEC C2C C3C C4C 107.432 3.00 +HEC C2C C3C CAC 125.770 3.00 +HEC C4C C3C CAC 126.798 3.00 +HEC CHD C4C C3C 128.949 3.00 +HEC CHD C4C NC 121.757 3.00 +HEC C3C C4C NC 109.294 2.29 +HEC C2C CMC HMC 109.572 1.50 +HEC C2C CMC HMCA 109.572 1.50 +HEC C2C CMC HMCB 109.572 1.50 +HEC HMC CMC HMCA 109.322 1.87 +HEC HMC CMC HMCB 109.322 1.87 +HEC HMCA CMC HMCB 109.322 1.87 +HEC C3C CAC CBC 127.109 3.00 +HEC C3C CAC HAC 116.019 1.61 +HEC CBC CAC HAC 116.872 2.59 +HEC CAC CBC HBC 119.970 1.50 +HEC CAC CBC HBCA 119.970 1.50 +HEC HBC CBC HBCA 120.061 1.50 +HEC CHD C1D C2D 128.506 3.00 +HEC CHD C1D ND 122.751 3.00 +HEC C2D C1D ND 108.743 1.50 +HEC C1D C2D C3D 108.632 3.00 +HEC C1D C2D CMD 126.624 1.50 +HEC C3D C2D CMD 124.744 3.00 +HEC C2D C3D C4D 108.632 3.00 +HEC C2D C3D CAD 125.990 1.50 +HEC C4D C3D CAD 125.377 3.00 +HEC CHA C4D C3D 128.506 3.00 +HEC CHA C4D ND 122.751 3.00 +HEC C3D C4D ND 108.743 1.50 +HEC C2D CMD HMD 109.572 1.50 +HEC C2D CMD HMDA 109.572 1.50 +HEC C2D CMD HMDB 109.572 1.50 +HEC HMD CMD HMDA 109.322 1.87 +HEC HMD CMD HMDB 109.322 1.87 +HEC HMDA CMD HMDB 109.322 1.87 +HEC C3D CAD CBD 113.932 3.00 +HEC C3D CAD HAD 109.001 1.50 +HEC C3D CAD HADA 109.001 1.50 +HEC CBD CAD HAD 108.631 1.50 +HEC CBD CAD HADA 108.631 1.50 +HEC HAD CAD HADA 107.419 2.31 +HEC CAD CBD CGD 114.716 3.00 +HEC CAD CBD HBD 108.790 1.50 +HEC CAD CBD HBDA 108.790 1.50 +HEC CGD CBD HBD 108.586 1.50 +HEC CGD CBD HBDA 108.586 1.50 +HEC HBD CBD HBDA 107.505 1.50 +HEC CBD CGD O1D 117.968 3.00 +HEC CBD CGD O2D 117.968 3.00 +HEC O1D CGD O2D 124.063 1.82 +HEC C1A NA C4A 105.249 3.00 +HEC C1B NB C4B 105.796 3.00 +HEC C1C NC C4C 105.796 3.00 +HEC C1D ND C4D 105.249 3.00 +HEC NA FE NB 87.8 5.52 +HEC NA FE NC 157.26 7.8 +HEC NA FE ND 87.8 5.52 +HEC NB FE NC 87.8 5.52 +HEC NB FE ND 157.26 7.8 +HEC NC FE ND 87.8 5.52 loop_ _chem_comp_tor.comp_id @@ -445,141 +514,180 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HEC var_1 O2D CGD CBD CAD -140.243 20.000 3 -HEC var_2 CGD CBD CAD C3D -85.836 20.000 3 -HEC var_3 CBD CAD C3D C4D -56.969 20.000 2 -HEC CONST_1 CAD C3D C2D C1D 180.000 0.000 0 -HEC var_4 C3D C2D CMD HMD1 0.338 20.000 1 -HEC CONST_2 C3D C2D C1D CHD 180.000 0.000 0 -HEC var_5 C2D C1D CHD C4C 180.000 20.000 1 -HEC var_6 C1D CHD C4C NC 0.000 20.000 1 -HEC CONST_3 CAD C3D C4D ND 180.000 0.000 0 -HEC var_7 C3D C4D CHA C1A 180.000 20.000 1 -HEC var_8 C4D CHA C1A C2A 180.000 20.000 1 -HEC CONST_4 C3D C4D ND FE 180.000 0.000 0 -HEC CONST_5 C4D ND C1D C2D 0.000 0.000 0 -HEC var_9 C1D ND FE NC 0.000 20.000 1 -HEC var_10 C4B NB FE NC 0.000 20.000 1 -HEC CONST_6 FE NB C1B C2B 180.000 0.000 0 -HEC CONST_7 FE NB C4B C3B 180.000 0.000 0 -HEC CONST_8 NB C4B C3B C2B 0.000 0.000 0 -HEC CONST_9 C4B C3B CAB CBB -111.152 0.000 0 -HEC var_11 C3B CAB CBB HBB1 179.971 20.000 1 -HEC CONST_10 C4B C3B C2B C1B 0.000 0.000 0 -HEC var_12 C3B C2B CMB HMB1 0.695 20.000 1 -HEC CONST_11 C3B C2B C1B CHB 180.000 0.000 0 -HEC var_13 C2B C1B CHB C4A 180.000 20.000 1 -HEC var_14 C1B CHB C4A NA 0.000 20.000 1 -HEC var_15 C4C NC FE ND 0.000 20.000 1 -HEC CONST_12 FE NC C1C C2C 180.000 0.000 0 -HEC CONST_13 FE NC C4C C3C 180.000 0.000 0 -HEC CONST_14 NC C4C C3C C2C 0.000 0.000 0 -HEC CONST_15 C4C C3C CAC CBC -105.299 0.000 0 -HEC var_16 C3C CAC CBC HBC1 -179.980 20.000 1 -HEC CONST_16 C4C C3C C2C C1C 0.000 0.000 0 -HEC var_17 C3C C2C CMC HMC1 1.261 20.000 1 -HEC CONST_17 C3C C2C C1C CHC 180.000 0.000 0 -HEC var_18 C2C C1C CHC C4B 180.000 20.000 1 -HEC var_19 C1C CHC C4B NB 0.000 20.000 1 -HEC var_20 C1A NA FE ND 0.000 20.000 1 -HEC CONST_18 FE NA C1A C2A 180.000 0.000 0 -HEC CONST_19 FE NA C4A C3A 180.000 0.000 0 -HEC CONST_20 NA C4A C3A C2A 0.000 0.000 0 -HEC var_21 C4A C3A CMA HMA1 -0.934 20.000 1 -HEC CONST_21 C4A C3A C2A CAA 180.000 0.000 0 -HEC CONST_22 C3A C2A C1A CHA 180.000 0.000 0 -HEC var_22 C3A C2A CAA CBA 93.871 20.000 2 -HEC var_23 C2A CAA CBA CGA 163.892 20.000 3 -HEC var_24 CAA CBA CGA O2A -11.336 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -HEC chir_01 FE ND NB NC cross2 +HEC sp2_sp2_1 C3D C4D CHA C1A 180.000 5.0 2 +HEC sp2_sp2_2 C2A C1A CHA C4D 180.000 5.0 2 +HEC sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +HEC const_0 CHB C1B C2B CMB 0.000 0.0 1 +HEC const_1 CHB C1B NB C4B 180.000 0.0 1 +HEC const_2 CMB C2B C3B CAB 0.000 0.0 1 +HEC sp2_sp3_2 C1B C2B CMB HMB 150.000 20.0 6 +HEC const_3 CAB C3B C4B CHC 0.000 0.0 1 +HEC sp2_sp2_3 C2B C3B CAB CBB 180.000 5.0 2 +HEC const_4 CHC C4B NB C1B 180.000 0.0 1 +HEC sp2_sp2_4 C3B CAB CBB HBB 180.000 5.0 2 +HEC sp2_sp2_5 C2B C1B CHB C4A 180.000 5.0 2 +HEC sp2_sp2_6 C3A C4A CHB C1B 180.000 5.0 2 +HEC const_5 CHC C1C C2C CMC 0.000 0.0 1 +HEC const_6 CHC C1C NC C4C 180.000 0.0 1 +HEC const_7 CMC C2C C3C CAC 0.000 0.0 1 +HEC sp2_sp3_3 C1C C2C CMC HMC 150.000 20.0 6 +HEC const_8 CAC C3C C4C CHD 0.000 0.0 1 +HEC sp2_sp2_7 C2C C3C CAC CBC 180.000 5.0 2 +HEC const_9 CHD C4C NC C1C 180.000 0.0 1 +HEC sp2_sp2_8 C3C CAC CBC HBC 180.000 5.0 2 +HEC const_10 CHD C1D C2D CMD 0.000 0.0 1 +HEC const_11 CHD C1D ND C4D 180.000 0.0 1 +HEC const_12 CMD C2D C3D CAD 0.000 0.0 1 +HEC sp2_sp3_4 C1D C2D CMD HMD 150.000 20.0 6 +HEC sp2_sp2_9 C3B C4B CHC C1C 180.000 5.0 2 +HEC sp2_sp2_10 C2C C1C CHC C4B 180.000 5.0 2 +HEC const_13 CAD C3D C4D CHA 0.000 0.0 1 +HEC sp2_sp3_5 C2D C3D CAD CBD -90.000 20.0 6 +HEC const_14 CHA C4D ND C1D 180.000 0.0 1 +HEC sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 +HEC sp2_sp3_6 O1D CGD CBD CAD 120.000 20.0 6 +HEC sp2_sp2_11 C3C C4C CHD C1D 180.000 5.0 2 +HEC sp2_sp2_12 C2D C1D CHD C4C 180.000 5.0 2 +HEC const_15 CHA C1A NA C4A 180.000 0.0 1 +HEC const_16 CHA C1A C2A CAA 0.000 0.0 1 +HEC const_17 CAA C2A C3A CMA 0.000 0.0 1 +HEC sp2_sp3_7 C1A C2A CAA CBA -90.000 20.0 6 +HEC const_18 CMA C3A C4A CHB 0.000 0.0 1 +HEC sp2_sp3_8 C2A C3A CMA HMA 150.000 20.0 6 +HEC const_19 CHB C4A NA C1A 180.000 0.0 1 +HEC sp3_sp3_2 C2A CAA CBA CGA 180.000 10.0 3 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HEC plan-1 CHA 0.020 -HEC plan-1 C1A 0.020 -HEC plan-1 C4D 0.020 -HEC plan-1 HHA 0.020 -HEC plan-2 CHB 0.020 -HEC plan-2 C4A 0.020 -HEC plan-2 C1B 0.020 -HEC plan-2 HHB 0.020 -HEC plan-3 CHC 0.020 -HEC plan-3 C4B 0.020 -HEC plan-3 C1C 0.020 -HEC plan-3 HHC 0.020 -HEC plan-4 CHD 0.020 -HEC plan-4 C4C 0.020 -HEC plan-4 C1D 0.020 -HEC plan-4 HHD 0.020 -HEC plan-5 NA 0.020 -HEC plan-5 FE 0.020 -HEC plan-5 C1A 0.020 -HEC plan-5 C4A 0.020 -HEC plan-5 C2A 0.020 -HEC plan-5 C3A 0.020 -HEC plan-5 CHA 0.020 -HEC plan-5 CAA 0.020 -HEC plan-5 CMA 0.020 -HEC plan-5 CHB 0.020 -HEC plan-5 HHA 0.020 -HEC plan-5 HHB 0.020 -HEC plan-6 CGA 0.020 -HEC plan-6 CBA 0.020 -HEC plan-6 O1A 0.020 -HEC plan-6 O2A 0.020 -HEC plan-7 NB 0.020 -HEC plan-7 FE 0.020 -HEC plan-7 C1B 0.020 -HEC plan-7 C4B 0.020 -HEC plan-7 C2B 0.020 -HEC plan-7 C3B 0.020 -HEC plan-7 CHB 0.020 -HEC plan-7 CMB 0.020 -HEC plan-7 CAB 0.020 -HEC plan-7 CHC 0.020 -HEC plan-7 CBB 0.020 -HEC plan-7 HAB 0.020 -HEC plan-7 HHB 0.020 -HEC plan-7 HHC 0.020 -HEC plan-8 NC 0.020 -HEC plan-8 FE 0.020 -HEC plan-8 C1C 0.020 -HEC plan-8 C4C 0.020 -HEC plan-8 C2C 0.020 -HEC plan-8 C3C 0.020 -HEC plan-8 CHC 0.020 -HEC plan-8 CMC 0.020 -HEC plan-8 CAC 0.020 -HEC plan-8 CHD 0.020 -HEC plan-8 CBC 0.020 -HEC plan-8 HAC 0.020 -HEC plan-8 HHC 0.020 -HEC plan-8 HHD 0.020 -HEC plan-9 ND 0.020 -HEC plan-9 FE 0.020 -HEC plan-9 C1D 0.020 -HEC plan-9 C4D 0.020 -HEC plan-9 C2D 0.020 -HEC plan-9 C3D 0.020 -HEC plan-9 CHD 0.020 -HEC plan-9 CMD 0.020 -HEC plan-9 CAD 0.020 -HEC plan-9 CHA 0.020 -HEC plan-9 HHD 0.020 -HEC plan-9 HHA 0.020 -HEC plan-10 CGD 0.020 -HEC plan-10 CBD 0.020 -HEC plan-10 O1D 0.020 -HEC plan-10 O2D 0.020 +HEC plan-15 FE 0.060 +HEC plan-15 NA 0.060 +HEC plan-15 C1A 0.060 +HEC plan-15 C4A 0.060 +HEC plan-16 FE 0.060 +HEC plan-16 NB 0.060 +HEC plan-16 C1B 0.060 +HEC plan-16 C4B 0.060 +HEC plan-17 FE 0.060 +HEC plan-17 NC 0.060 +HEC plan-17 C1C 0.060 +HEC plan-17 C4C 0.060 +HEC plan-18 FE 0.060 +HEC plan-18 ND 0.060 +HEC plan-18 C1D 0.060 +HEC plan-18 C4D 0.060 +HEC plan-1 C1B 0.020 +HEC plan-1 C2B 0.020 +HEC plan-1 C3B 0.020 +HEC plan-1 C4B 0.020 +HEC plan-1 CAB 0.020 +HEC plan-1 CHB 0.020 +HEC plan-1 CHC 0.020 +HEC plan-1 CMB 0.020 +HEC plan-1 NB 0.020 +HEC plan-2 C1C 0.020 +HEC plan-2 C2C 0.020 +HEC plan-2 C3C 0.020 +HEC plan-2 C4C 0.020 +HEC plan-2 CAC 0.020 +HEC plan-2 CHC 0.020 +HEC plan-2 CHD 0.020 +HEC plan-2 CMC 0.020 +HEC plan-2 NC 0.020 +HEC plan-3 C1D 0.020 +HEC plan-3 C2D 0.020 +HEC plan-3 C3D 0.020 +HEC plan-3 C4D 0.020 +HEC plan-3 CAD 0.020 +HEC plan-3 CHA 0.020 +HEC plan-3 CHD 0.020 +HEC plan-3 CMD 0.020 +HEC plan-3 ND 0.020 +HEC plan-4 C1A 0.020 +HEC plan-4 C2A 0.020 +HEC plan-4 C3A 0.020 +HEC plan-4 C4A 0.020 +HEC plan-4 CAA 0.020 +HEC plan-4 CHA 0.020 +HEC plan-4 CHB 0.020 +HEC plan-4 CMA 0.020 +HEC plan-4 NA 0.020 +HEC plan-5 C1A 0.020 +HEC plan-5 C4D 0.020 +HEC plan-5 CHA 0.020 +HEC plan-5 HHA 0.020 +HEC plan-6 C1B 0.020 +HEC plan-6 C4A 0.020 +HEC plan-6 CHB 0.020 +HEC plan-6 HHB 0.020 +HEC plan-7 C1C 0.020 +HEC plan-7 C4B 0.020 +HEC plan-7 CHC 0.020 +HEC plan-7 HHC 0.020 +HEC plan-8 C1D 0.020 +HEC plan-8 C4C 0.020 +HEC plan-8 CHD 0.020 +HEC plan-8 HHD 0.020 +HEC plan-9 CBA 0.020 +HEC plan-9 CGA 0.020 +HEC plan-9 O1A 0.020 +HEC plan-9 O2A 0.020 +HEC plan-10 C3B 0.020 +HEC plan-10 CAB 0.020 +HEC plan-10 CBB 0.020 +HEC plan-10 HAB 0.020 +HEC plan-11 CAB 0.020 +HEC plan-11 CBB 0.020 +HEC plan-11 HBB 0.020 +HEC plan-11 HBBA 0.020 +HEC plan-12 C3C 0.020 +HEC plan-12 CAC 0.020 +HEC plan-12 CBC 0.020 +HEC plan-12 HAC 0.020 +HEC plan-13 CAC 0.020 +HEC plan-13 CBC 0.020 +HEC plan-13 HBC 0.020 +HEC plan-13 HBCA 0.020 +HEC plan-14 CBD 0.020 +HEC plan-14 CGD 0.020 +HEC plan-14 O1D 0.020 +HEC plan-14 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HEC ring-1 C1B YES +HEC ring-1 C2B YES +HEC ring-1 C3B YES +HEC ring-1 C4B YES +HEC ring-1 NB YES +HEC ring-2 C1C YES +HEC ring-2 C2C YES +HEC ring-2 C3C YES +HEC ring-2 C4C YES +HEC ring-2 NC YES +HEC ring-3 C1D YES +HEC ring-3 C2D YES +HEC ring-3 C3D YES +HEC ring-3 C4D YES +HEC ring-3 ND YES +HEC ring-4 C1A YES +HEC ring-4 C2A YES +HEC ring-4 C3A YES +HEC ring-4 C4A YES +HEC ring-4 NA YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HEC acedrg 311 'dictionary generator' +HEC 'acedrg_database' 12 'data source' +HEC rdkit 2019.09.1 'Chemoinformatics tool' +HEC servalcat 0.4.93 'optimization tool' +HEC metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HEG.cif b/h/HEG.cif index b4217ece8..5107c9799 100644 --- a/h/HEG.cif +++ b/h/HEG.cif @@ -7,91 +7,92 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HEG HEG 'PROTOPORPHYRIN IX CONTAINING MG ' NON-POLYMER 73 43 . +HEG HEG "PROTOPORPHYRIN IX CONTAINING MG" NON-POLYMER 72 42 . data_comp_HEG loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HEG O2D O OC -0.500 -2.700 5.144 15.814 -HEG CGD C C 0.000 -2.684 6.299 16.294 -HEG O1D O OC -0.500 -2.522 7.335 15.611 -HEG CBD C CH2 0.000 -2.673 6.412 17.808 -HEG HBD1 H H 0.000 -3.621 6.055 18.216 -HEG HBD2 H H 0.000 -2.520 7.452 18.104 -HEG CAD C CH2 0.000 -1.501 5.533 18.359 -HEG HAD1 H H 0.000 -0.585 5.807 17.831 -HEG HAD2 H H 0.000 -1.733 4.484 18.162 -HEG C3D C CR5 0.000 -1.304 5.743 19.877 -HEG C2D C CR5 0.000 -0.678 6.792 20.439 -HEG CMD C CH3 0.000 0.076 7.965 19.779 -HEG HMD3 H H 0.000 -0.349 8.888 20.088 -HEG HMD2 H H 0.000 1.099 7.943 20.063 -HEG HMD1 H H 0.000 0.008 7.889 18.722 -HEG C1D C CR5 0.000 -0.780 6.596 21.880 -HEG CHD C C1 0.000 -0.225 7.493 22.793 -HEG HHD H H 0.000 0.445 8.251 22.424 -HEG C4D C CR5 0.000 -1.843 4.913 20.911 -HEG CHA C C1 0.000 -2.584 3.760 20.753 -HEG HHA H H 0.000 -2.703 3.393 19.747 -HEG ND N NT 0.000 -1.537 5.493 22.145 -HEG MG MG MG 0.000 -1.748 4.648 23.968 -HEG NB N NT 0.000 -2.670 4.244 25.770 -HEG C4B C CR5 0.000 -2.421 4.852 26.972 -HEG C3B C CR5 0.000 -2.968 4.067 28.059 -HEG CAB C C1 0.000 -2.790 4.501 29.548 -HEG HAB H H 0.000 -1.793 4.659 29.923 -HEG CBB C C2 0.000 -3.793 4.679 30.353 -HEG HBB2 H H 0.000 -3.612 4.978 31.367 -HEG HBB1 H H 0.000 -4.793 4.525 29.996 -HEG C2B C CR5 0.000 -3.576 2.993 27.514 -HEG CMB C CH3 0.000 -4.385 1.886 28.207 -HEG HMB3 H H 0.000 -5.394 1.918 27.879 -HEG HMB2 H H 0.000 -3.973 0.937 27.971 -HEG HMB1 H H 0.000 -4.357 2.025 29.259 -HEG C1B C CR5 0.000 -3.402 3.110 26.082 -HEG CHB C C1 0.000 -3.927 2.210 25.147 -HEG HHB H H 0.000 -4.423 1.329 25.518 -HEG NC N NR5 1.000 -1.073 6.390 24.810 -HEG C4C C CR5 0.000 -0.496 7.456 24.159 -HEG C3C C CR5 0.000 -0.142 8.508 25.104 -HEG CAC C C1 0.000 0.563 9.835 24.745 -HEG HAC H H 0.000 1.273 9.861 23.936 -HEG CBC C C2 0.000 0.292 10.978 25.448 -HEG HBC2 H H 0.000 0.784 11.915 25.201 -HEG HBC1 H H 0.000 -0.421 10.973 26.268 -HEG C2C C CR5 0.000 -0.554 8.097 26.311 -HEG CMC C CH3 0.000 -0.515 8.866 27.648 -HEG HMC3 H H 0.000 -1.504 9.064 27.980 -HEG HMC2 H H 0.000 -0.012 8.288 28.383 -HEG HMC1 H H 0.000 -0.002 9.787 27.521 -HEG C1C C CR5 0.000 -1.182 6.786 26.114 -HEG CHC C C1 0.000 -1.682 6.025 27.157 -HEG HHC H H 0.000 -1.492 6.354 28.165 -HEG NA N NR5 1.000 -2.995 3.231 23.136 -HEG C4A C CR5 0.000 -3.848 2.382 23.774 -HEG C3A C CR5 0.000 -4.564 1.552 22.784 -HEG CMA C CH3 0.000 -5.587 0.484 23.208 -HEG HMA3 H H 0.000 -6.549 0.739 22.838 -HEG HMA2 H H 0.000 -5.304 -0.462 22.817 -HEG HMA1 H H 0.000 -5.628 0.424 24.267 -HEG C2A C CR5 0.000 -4.183 1.966 21.602 -HEG C1A C CR5 0.000 -3.191 3.027 21.761 -HEG CAA C CH2 0.000 -4.674 1.520 20.192 -HEG HAA1 H H 0.000 -4.872 2.407 19.586 -HEG HAA2 H H 0.000 -5.594 0.942 20.301 -HEG CBA C CH2 0.000 -3.610 0.663 19.510 -HEG HBA1 H H 0.000 -3.389 -0.162 20.190 -HEG HBA2 H H 0.000 -2.723 1.291 19.402 -HEG CGA C C 0.000 -4.008 0.113 18.160 -HEG O1A O OC -0.500 -5.119 0.483 17.721 -HEG O2A O OC -0.500 -3.181 -0.676 17.651 +HEG MG MG MG MG 2.00 -2.259 4.981 23.940 +HEG CHA CHA C C1 0 -2.798 3.956 20.729 +HEG CHB CHB C C1 0 -4.095 2.339 25.080 +HEG CHC CHC C C1 0 -1.733 6.024 27.150 +HEG CHD CHD C C1 0 -0.382 7.598 22.770 +HEG NA NA N NRD5 1 -3.287 3.384 23.041 +HEG C1A C1A C CR5 0 -3.403 3.154 21.709 +HEG C2A C2A C CR5 0 -4.194 2.037 21.512 +HEG C3A C3A C CR5 0 -4.555 1.575 22.747 +HEG C4A C4A C CR5 0 -3.992 2.415 23.680 +HEG CMA CMA C CH3 0 -5.421 0.371 23.017 +HEG CAA CAA C CH2 0 -4.576 1.436 20.182 +HEG CBA CBA C CH2 0 -3.572 0.422 19.642 +HEG CGA CGA C C 0 -3.812 0.003 18.195 +HEG O1A O1A O O 0 -4.684 -0.863 17.973 +HEG O2A O2A O OC -1 -3.125 0.547 17.305 +HEG NB NB N NRD5 -1 -2.843 4.276 25.835 +HEG C1B C1B C CR5 0 -3.566 3.159 26.093 +HEG C2B C2B C CR5 0 -3.677 2.978 27.472 +HEG C3B C3B C CR5 0 -2.979 4.042 28.107 +HEG C4B C4B C CR5 0 -2.498 4.831 27.061 +HEG CMB CMB C CH3 0 -4.385 1.848 28.170 +HEG CAB CAB C C1 0 -2.788 4.355 29.558 +HEG CBB CBB C C2 0 -3.281 3.889 30.687 +HEG NC NC N NRD5 1 -1.217 6.570 24.839 +HEG C1C C1C C CR5 0 -1.118 6.819 26.167 +HEG C2C C2C C CR5 0 -0.325 7.948 26.378 +HEG C3C C3C C CR5 0 0.105 8.418 25.108 +HEG C4C C4C C CR5 0 -0.484 7.554 24.184 +HEG CMC CMC C CH3 0 0.046 8.540 27.711 +HEG CAC CAC C C1 0 0.944 9.600 24.741 +HEG CBC CBC C C2 0 1.354 10.675 25.380 +HEG ND ND N NRD5 -1 -1.677 5.675 22.040 +HEG C1D C1D C CR5 0 -0.899 6.758 21.769 +HEG C2D C2D C CR5 0 -0.721 6.857 20.407 +HEG C3D C3D C CR5 0 -1.406 5.824 19.829 +HEG C4D C4D C CR5 0 -1.997 5.103 20.850 +HEG CMD CMD C CH3 0 0.065 7.907 19.663 +HEG CAD CAD C CH2 0 -1.513 5.530 18.354 +HEG CBD CBD C CH2 0 -2.729 6.162 17.681 +HEG CGD CGD C C 0 -2.659 6.213 16.158 +HEG O1D O1D O O 0 -2.293 7.281 15.623 +HEG O2D O2D O OC -1 -2.971 5.184 15.523 +HEG HHA HHA H H 0 -2.958 3.678 19.840 +HEG HHB HHB H H 0 -4.628 1.623 25.393 +HEG HHC HHC H H 0 -1.653 6.361 28.029 +HEG HHD HHD H H 0 0.104 8.340 22.444 +HEG HMA1 HMA1 H H 0 -5.195 -0.017 23.877 +HEG HMA2 HMA2 H H 0 -5.283 -0.301 22.331 +HEG HMA3 HMA3 H H 0 -6.355 0.637 23.022 +HEG HAA1 HAA1 H H 0 -4.683 2.153 19.520 +HEG HAA2 HAA2 H H 0 -5.454 1.001 20.254 +HEG HBA1 HBA1 H H 0 -3.599 -0.383 20.210 +HEG HBA2 HBA2 H H 0 -2.667 0.804 19.713 +HEG HMB1 HMB1 H H 0 -3.916 1.625 28.988 +HEG HMB2 HMB2 H H 0 -4.405 1.063 27.601 +HEG HMB3 HMB3 H H 0 -5.295 2.115 28.382 +HEG HAB HAB H H 0 -2.155 5.031 29.739 +HEG HBB1 HBB1 H H 0 -2.974 4.237 31.508 +HEG HBB2 HBB2 H H 0 -3.953 3.230 30.681 +HEG HMC1 HMC1 H H 0 0.920 8.956 27.653 +HEG HMC2 HMC2 H H 0 0.079 7.846 28.388 +HEG HMC3 HMC3 H H 0 -0.612 9.207 27.965 +HEG HAC HAC H H 0 1.298 9.581 23.866 +HEG HBC1 HBC1 H H 0 1.929 11.284 24.947 +HEG HBC2 HBC2 H H 0 1.051 10.856 26.253 +HEG HMD1 HMD1 H H 0 0.561 7.499 18.936 +HEG HMD2 HMD2 H H 0 0.696 8.339 20.258 +HEG HMD3 HMD3 H H 0 -0.543 8.573 19.303 +HEG HAD1 HAD1 H H 0 -1.551 4.558 18.217 +HEG HAD2 HAD2 H H 0 -0.703 5.836 17.891 +HEG HBD1 HBD1 H H 0 -2.837 7.080 18.021 +HEG HBD2 HBD2 H H 0 -3.533 5.655 17.941 loop_ _chem_comp_tree.comp_id @@ -99,177 +100,255 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HEG O2D n/a CGD START -HEG CGD O2D CBD . -HEG O1D CGD . . -HEG CBD CGD CAD . -HEG HBD1 CBD . . -HEG HBD2 CBD . . -HEG CAD CBD C3D . -HEG HAD1 CAD . . -HEG HAD2 CAD . . -HEG C3D CAD C4D . -HEG C2D C3D C1D . -HEG CMD C2D HMD1 . -HEG HMD3 CMD . . -HEG HMD2 CMD . . -HEG HMD1 CMD . . -HEG C1D C2D CHD . -HEG CHD C1D HHD . -HEG HHD CHD . . -HEG C4D C3D ND . -HEG CHA C4D HHA . -HEG HHA CHA . . -HEG ND C4D MG . -HEG MG ND NA . -HEG NB MG C4B . -HEG C4B NB C3B . -HEG C3B C4B C2B . -HEG CAB C3B CBB . -HEG HAB CAB . . -HEG CBB CAB HBB1 . -HEG HBB2 CBB . . -HEG HBB1 CBB . . -HEG C2B C3B C1B . -HEG CMB C2B HMB1 . -HEG HMB3 CMB . . -HEG HMB2 CMB . . -HEG HMB1 CMB . . -HEG C1B C2B CHB . -HEG CHB C1B HHB . -HEG HHB CHB . . -HEG NC MG C4C . -HEG C4C NC C3C . -HEG C3C C4C C2C . -HEG CAC C3C CBC . -HEG HAC CAC . . -HEG CBC CAC HBC1 . -HEG HBC2 CBC . . -HEG HBC1 CBC . . -HEG C2C C3C C1C . -HEG CMC C2C HMC1 . -HEG HMC3 CMC . . -HEG HMC2 CMC . . -HEG HMC1 CMC . . -HEG C1C C2C CHC . -HEG CHC C1C HHC . -HEG HHC CHC . . -HEG NA MG C4A . -HEG C4A NA C3A . -HEG C3A C4A C2A . -HEG CMA C3A HMA1 . -HEG HMA3 CMA . . -HEG HMA2 CMA . . -HEG HMA1 CMA . . -HEG C2A C3A CAA . -HEG C1A C2A . . -HEG CAA C2A CBA . -HEG HAA1 CAA . . -HEG HAA2 CAA . . -HEG CBA CAA CGA . -HEG HBA1 CBA . . -HEG HBA2 CBA . . -HEG CGA CBA O2A . -HEG O1A CGA . . -HEG O2A CGA . END -HEG CHA C1A . ADD -HEG CHB C4A . ADD -HEG CHC C4B . ADD -HEG CHD C4C . ADD -HEG NA C1A . ADD -HEG NB C1B . ADD -HEG NC C1C . ADD -HEG ND C1D . ADD +HEG O2D n/a CGD START +HEG CGD O2D CBD . +HEG O1D CGD . . +HEG CBD CGD CAD . +HEG HBD1 CBD . . +HEG HBD2 CBD . . +HEG CAD CBD C3D . +HEG HAD1 CAD . . +HEG HAD2 CAD . . +HEG C3D CAD C4D . +HEG C2D C3D C1D . +HEG CMD C2D HMD1 . +HEG HMD3 CMD . . +HEG HMD2 CMD . . +HEG HMD1 CMD . . +HEG C1D C2D CHD . +HEG CHD C1D HHD . +HEG HHD CHD . . +HEG C4D C3D ND . +HEG CHA C4D HHA . +HEG HHA CHA . . +HEG ND C4D MG . +HEG MG ND NA . +HEG NB MG C4B . +HEG C4B NB C3B . +HEG C3B C4B C2B . +HEG CAB C3B CBB . +HEG HAB CAB . . +HEG CBB CAB HBB1 . +HEG HBB2 CBB . . +HEG HBB1 CBB . . +HEG C2B C3B C1B . +HEG CMB C2B HMB1 . +HEG HMB3 CMB . . +HEG HMB2 CMB . . +HEG HMB1 CMB . . +HEG C1B C2B CHB . +HEG CHB C1B HHB . +HEG HHB CHB . . +HEG NC MG C4C . +HEG C4C NC C3C . +HEG C3C C4C C2C . +HEG CAC C3C CBC . +HEG HAC CAC . . +HEG CBC CAC HBC1 . +HEG HBC2 CBC . . +HEG HBC1 CBC . . +HEG C2C C3C C1C . +HEG CMC C2C HMC1 . +HEG HMC3 CMC . . +HEG HMC2 CMC . . +HEG HMC1 CMC . . +HEG C1C C2C CHC . +HEG CHC C1C HHC . +HEG HHC CHC . . +HEG NA MG C4A . +HEG C4A NA C3A . +HEG C3A C4A C2A . +HEG CMA C3A HMA1 . +HEG HMA3 CMA . . +HEG HMA2 CMA . . +HEG HMA1 CMA . . +HEG C2A C3A CAA . +HEG C1A C2A . . +HEG CAA C2A CBA . +HEG HAA1 CAA . . +HEG HAA2 CAA . . +HEG CBA CAA CGA . +HEG HBA1 CBA . . +HEG HBA2 CBA . . +HEG CGA CBA O2A . +HEG O1A CGA . . +HEG O2A CGA . END +HEG CHA C1A . ADD +HEG CHB C4A . ADD +HEG CHC C4B . ADD +HEG CHD C4C . ADD +HEG NA C1A . ADD +HEG NB C1B . ADD +HEG NC C1C . ADD +HEG ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HEG CHA C(C[5a]C[5a]N[5a])2(H) +HEG CHB C(C[5a]C[5a]N[5a])2(H) +HEG CHC C(C[5a]C[5a]N[5a])2(H) +HEG CHD C(C[5a]C[5a]N[5a])2(H) +HEG NA N[5a](C[5a]C[5a]C)2{2|C<4>} +HEG C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEG C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HEG C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEG C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEG CMA C(C[5a]C[5a]2)(H)3 +HEG CAA C(C[5a]C[5a]2)(CCHH)(H)2 +HEG CBA C(CC[5a]HH)(COO)(H)2 +HEG CGA C(CCHH)(O)2 +HEG O1A O(CCO) +HEG O2A O(CCO) +HEG NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HEG C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HEG C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEG C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HEG C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEG CMB C(C[5a]C[5a]2)(H)3 +HEG CAB C(C[5a]C[5a]2)(CHH)(H) +HEG CBB C(CC[5a]H)(H)2 +HEG NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HEG C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HEG C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEG C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HEG C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEG CMC C(C[5a]C[5a]2)(H)3 +HEG CAC C(C[5a]C[5a]2)(CHH)(H) +HEG CBC C(CC[5a]H)(H)2 +HEG ND N[5a](C[5a]C[5a]C)2{2|C<4>} +HEG C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEG C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEG C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HEG C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEG CMD C(C[5a]C[5a]2)(H)3 +HEG CAD C(C[5a]C[5a]2)(CCHH)(H)2 +HEG CBD C(CC[5a]HH)(COO)(H)2 +HEG CGD C(CCHH)(O)2 +HEG O1D O(CCO) +HEG O2D O(CCO) +HEG HHA H(CC[5a]2) +HEG HHB H(CC[5a]2) +HEG HHC H(CC[5a]2) +HEG HHD H(CC[5a]2) +HEG HMA1 H(CC[5a]HH) +HEG HMA2 H(CC[5a]HH) +HEG HMA3 H(CC[5a]HH) +HEG HAA1 H(CC[5a]CH) +HEG HAA2 H(CC[5a]CH) +HEG HBA1 H(CCCH) +HEG HBA2 H(CCCH) +HEG HMB1 H(CC[5a]HH) +HEG HMB2 H(CC[5a]HH) +HEG HMB3 H(CC[5a]HH) +HEG HAB H(CC[5a]C) +HEG HBB1 H(CCH) +HEG HBB2 H(CCH) +HEG HMC1 H(CC[5a]HH) +HEG HMC2 H(CC[5a]HH) +HEG HMC3 H(CC[5a]HH) +HEG HAC H(CC[5a]C) +HEG HBC1 H(CCH) +HEG HBC2 H(CCH) +HEG HMD1 H(CC[5a]HH) +HEG HMD2 H(CC[5a]HH) +HEG HMD3 H(CC[5a]HH) +HEG HAD1 H(CC[5a]CH) +HEG HAD2 H(CC[5a]CH) +HEG HBD1 H(CCCH) +HEG HBD2 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HEG NA MG single 2.035 0.020 2.035 0.020 -HEG NB MG single 2.045 0.020 2.045 0.020 -HEG NC MG single 2.035 0.020 2.035 0.020 -HEG MG ND single 2.045 0.020 2.045 0.020 -HEG CHA C1A double 1.483 0.020 1.483 0.020 -HEG CHA C4D single 1.483 0.020 1.483 0.020 -HEG HHA CHA single 1.082 0.013 0.975 0.010 -HEG CHB C4A single 1.483 0.020 1.483 0.020 -HEG CHB C1B double 1.483 0.020 1.483 0.020 -HEG HHB CHB single 1.082 0.013 0.975 0.010 -HEG CHC C4B double 1.483 0.020 1.483 0.020 -HEG CHC C1C single 1.483 0.020 1.483 0.020 -HEG HHC CHC single 1.082 0.013 0.975 0.010 -HEG CHD C4C double 1.483 0.020 1.483 0.020 -HEG CHD C1D single 1.483 0.020 1.483 0.020 -HEG HHD CHD single 1.082 0.013 0.975 0.010 -HEG NA C1A single 1.337 0.020 1.337 0.020 -HEG C4A NA double 1.337 0.020 1.337 0.020 -HEG C1A C2A single 1.490 0.020 1.490 0.020 -HEG C2A C3A double 1.490 0.020 1.490 0.020 -HEG CAA C2A single 1.510 0.020 1.510 0.020 -HEG C3A C4A single 1.490 0.020 1.490 0.020 -HEG CMA C3A single 1.506 0.020 1.506 0.020 -HEG HMA1 CMA single 1.089 0.010 0.989 0.005 -HEG HMA2 CMA single 1.089 0.010 0.989 0.005 -HEG HMA3 CMA single 1.089 0.010 0.989 0.005 -HEG CBA CAA single 1.524 0.020 1.524 0.020 -HEG HAA1 CAA single 1.089 0.010 0.989 0.005 -HEG HAA2 CAA single 1.089 0.010 0.989 0.005 -HEG CGA CBA single 1.510 0.020 1.510 0.020 -HEG HBA1 CBA single 1.089 0.010 0.989 0.005 -HEG HBA2 CBA single 1.089 0.010 0.989 0.005 -HEG O1A CGA deloc 1.250 0.020 1.250 0.020 -HEG O2A CGA deloc 1.250 0.020 1.250 0.020 -HEG NB C1B single 1.455 0.020 1.455 0.020 -HEG C4B NB single 1.455 0.020 1.455 0.020 -HEG C1B C2B single 1.490 0.020 1.490 0.020 -HEG C2B C3B double 1.490 0.020 1.490 0.020 -HEG CMB C2B single 1.506 0.020 1.506 0.020 -HEG C3B C4B single 1.490 0.020 1.490 0.020 -HEG CAB C3B single 1.483 0.020 1.483 0.020 -HEG HMB1 CMB single 1.089 0.010 0.989 0.005 -HEG HMB2 CMB single 1.089 0.010 0.989 0.005 -HEG HMB3 CMB single 1.089 0.010 0.989 0.005 -HEG CBB CAB double 1.320 0.020 1.320 0.020 -HEG HAB CAB single 1.082 0.013 0.975 0.010 -HEG HBB1 CBB single 1.082 0.013 0.975 0.010 -HEG HBB2 CBB single 1.082 0.013 0.975 0.010 -HEG NC C1C double 1.337 0.020 1.337 0.020 -HEG C4C NC single 1.337 0.020 1.337 0.020 -HEG C1C C2C single 1.490 0.020 1.490 0.020 -HEG C2C C3C double 1.490 0.020 1.490 0.020 -HEG CMC C2C single 1.506 0.020 1.506 0.020 -HEG C3C C4C single 1.490 0.020 1.490 0.020 -HEG CAC C3C single 1.483 0.020 1.483 0.020 -HEG HMC1 CMC single 1.089 0.010 0.989 0.005 -HEG HMC2 CMC single 1.089 0.010 0.989 0.005 -HEG HMC3 CMC single 1.089 0.010 0.989 0.005 -HEG CBC CAC double 1.320 0.020 1.320 0.020 -HEG HAC CAC single 1.082 0.013 0.975 0.010 -HEG HBC1 CBC single 1.082 0.013 0.975 0.010 -HEG HBC2 CBC single 1.082 0.013 0.975 0.010 -HEG ND C1D single 1.455 0.020 1.455 0.020 -HEG ND C4D single 1.455 0.020 1.455 0.020 -HEG C1D C2D double 1.490 0.020 1.490 0.020 -HEG C2D C3D single 1.490 0.020 1.490 0.020 -HEG CMD C2D single 1.506 0.020 1.506 0.020 -HEG C4D C3D double 1.490 0.020 1.490 0.020 -HEG C3D CAD single 1.510 0.020 1.510 0.020 -HEG HMD1 CMD single 1.089 0.010 0.989 0.005 -HEG HMD2 CMD single 1.089 0.010 0.989 0.005 -HEG HMD3 CMD single 1.089 0.010 0.989 0.005 -HEG CAD CBD single 1.524 0.020 1.524 0.020 -HEG HAD1 CAD single 1.089 0.010 0.989 0.005 -HEG HAD2 CAD single 1.089 0.010 0.989 0.005 -HEG CBD CGD single 1.510 0.020 1.510 0.020 -HEG HBD1 CBD single 1.089 0.010 0.989 0.005 -HEG HBD2 CBD single 1.089 0.010 0.989 0.005 -HEG O1D CGD deloc 1.250 0.020 1.250 0.020 -HEG CGD O2D deloc 1.250 0.020 1.250 0.020 +HEG MG NA SINGLE n 2.08 0.04 2.08 0.04 +HEG MG NB SINGLE n 2.08 0.04 2.08 0.04 +HEG MG NC SINGLE n 2.08 0.04 2.08 0.04 +HEG MG ND SINGLE n 2.08 0.04 2.08 0.04 +HEG CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +HEG CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +HEG CHB C4A SINGLE n 1.393 0.0200 1.393 0.0200 +HEG CHB C1B DOUBLE n 1.393 0.0200 1.393 0.0200 +HEG CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +HEG CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +HEG CHD C4C DOUBLE n 1.407 0.0200 1.407 0.0200 +HEG CHD C1D SINGLE n 1.393 0.0200 1.393 0.0200 +HEG NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +HEG NA C4A DOUBLE y 1.350 0.0200 1.350 0.0200 +HEG C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +HEG C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +HEG C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +HEG C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +HEG C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +HEG CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +HEG CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +HEG CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +HEG CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +HEG NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +HEG NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +HEG C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +HEG C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 +HEG C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +HEG C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +HEG C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +HEG CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +HEG NC C1C DOUBLE y 1.350 0.0200 1.350 0.0200 +HEG NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +HEG C1C C2C SINGLE y 1.379 0.0175 1.379 0.0175 +HEG C2C C3C DOUBLE y 1.401 0.0200 1.401 0.0200 +HEG C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +HEG C3C C4C SINGLE y 1.388 0.0111 1.388 0.0111 +HEG C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +HEG CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +HEG ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +HEG ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +HEG C1D C2D DOUBLE y 1.361 0.0165 1.361 0.0165 +HEG C2D C3D SINGLE y 1.361 0.0149 1.361 0.0149 +HEG C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +HEG C3D C4D DOUBLE y 1.374 0.0147 1.374 0.0147 +HEG C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +HEG CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +HEG CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +HEG CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +HEG CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +HEG CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +HEG CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +HEG CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +HEG CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +HEG CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +HEG CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +HEG CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +HEG CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +HEG CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +HEG CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +HEG CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +HEG CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +HEG CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +HEG CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +HEG CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +HEG CBB HBB1 SINGLE n 1.085 0.0150 0.943 0.0100 +HEG CBB HBB2 SINGLE n 1.085 0.0150 0.943 0.0100 +HEG CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +HEG CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +HEG CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +HEG CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +HEG CBC HBC1 SINGLE n 1.085 0.0150 0.943 0.0100 +HEG CBC HBC2 SINGLE n 1.085 0.0150 0.943 0.0100 +HEG CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +HEG CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +HEG CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +HEG CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +HEG CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +HEG CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +HEG CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -278,150 +357,150 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HEG O2D CGD O1D 123.000 3.000 -HEG O2D CGD CBD 118.500 3.000 -HEG O1D CGD CBD 118.500 3.000 -HEG CGD CBD HBD1 109.470 3.000 -HEG CGD CBD HBD2 109.470 3.000 -HEG CGD CBD CAD 109.470 3.000 -HEG HBD1 CBD HBD2 107.900 3.000 -HEG HBD1 CBD CAD 109.470 3.000 -HEG HBD2 CBD CAD 109.470 3.000 -HEG CBD CAD HAD1 109.470 3.000 -HEG CBD CAD HAD2 109.470 3.000 -HEG CBD CAD C3D 109.470 3.000 -HEG HAD1 CAD HAD2 107.900 3.000 -HEG HAD1 CAD C3D 109.470 3.000 -HEG HAD2 CAD C3D 109.470 3.000 -HEG CAD C3D C2D 126.000 3.000 -HEG CAD C3D C4D 126.000 3.000 -HEG C2D C3D C4D 108.000 3.000 -HEG C3D C2D CMD 126.000 3.000 -HEG C3D C2D C1D 108.000 3.000 -HEG CMD C2D C1D 126.000 3.000 -HEG C2D CMD HMD3 109.470 3.000 -HEG C2D CMD HMD2 109.470 3.000 -HEG C2D CMD HMD1 109.470 3.000 -HEG HMD3 CMD HMD2 109.470 3.000 -HEG HMD3 CMD HMD1 109.470 3.000 -HEG HMD2 CMD HMD1 109.470 3.000 -HEG C2D C1D CHD 117.000 3.000 -HEG C2D C1D ND 108.000 3.000 -HEG CHD C1D ND 108.000 3.000 -HEG C1D CHD HHD 120.000 3.000 -HEG C1D CHD C4C 120.000 3.000 -HEG HHD CHD C4C 120.000 3.000 -HEG C3D C4D CHA 117.000 3.000 -HEG C3D C4D ND 108.000 3.000 -HEG CHA C4D ND 108.000 3.000 -HEG C4D CHA HHA 120.000 3.000 -HEG C4D CHA C1A 120.000 3.000 -HEG HHA CHA C1A 120.000 3.000 -HEG C4D ND MG 109.500 3.000 -HEG C4D ND C1D 109.500 3.000 -HEG MG ND C1D 109.500 3.000 -HEG ND MG NB 90.000 3.000 -HEG ND MG NC 90.000 3.000 -HEG ND MG NA 90.000 3.000 -HEG NB MG NC 90.000 3.000 -HEG NB MG NA 90.000 3.000 -HEG NC MG NA 90.000 3.000 -HEG MG NB C4B 109.500 3.000 -HEG MG NB C1B 109.500 3.000 -HEG C4B NB C1B 109.500 3.000 -HEG NB C4B C3B 108.000 3.000 -HEG NB C4B CHC 108.000 3.000 -HEG C3B C4B CHC 117.000 3.000 -HEG C4B C3B CAB 117.000 3.000 -HEG C4B C3B C2B 108.000 3.000 -HEG CAB C3B C2B 117.000 3.000 -HEG C3B CAB HAB 120.000 3.000 -HEG C3B CAB CBB 120.000 3.000 -HEG HAB CAB CBB 120.000 3.000 -HEG CAB CBB HBB2 120.000 3.000 -HEG CAB CBB HBB1 120.000 3.000 -HEG HBB2 CBB HBB1 120.000 3.000 -HEG C3B C2B CMB 126.000 3.000 -HEG C3B C2B C1B 108.000 3.000 -HEG CMB C2B C1B 126.000 3.000 -HEG C2B CMB HMB3 109.470 3.000 -HEG C2B CMB HMB2 109.470 3.000 -HEG C2B CMB HMB1 109.470 3.000 -HEG HMB3 CMB HMB2 109.470 3.000 -HEG HMB3 CMB HMB1 109.470 3.000 -HEG HMB2 CMB HMB1 109.470 3.000 -HEG C2B C1B CHB 117.000 3.000 -HEG C2B C1B NB 108.000 3.000 -HEG CHB C1B NB 108.000 3.000 -HEG C1B CHB HHB 120.000 3.000 -HEG C1B CHB C4A 120.000 3.000 -HEG HHB CHB C4A 120.000 3.000 -HEG MG NC C4C 126.000 3.000 -HEG MG NC C1C 126.000 3.000 -HEG C4C NC C1C 108.000 3.000 -HEG NC C4C C3C 108.000 3.000 -HEG NC C4C CHD 108.000 3.000 -HEG C3C C4C CHD 117.000 3.000 -HEG C4C C3C CAC 117.000 3.000 -HEG C4C C3C C2C 108.000 3.000 -HEG CAC C3C C2C 117.000 3.000 -HEG C3C CAC HAC 120.000 3.000 -HEG C3C CAC CBC 120.000 3.000 -HEG HAC CAC CBC 120.000 3.000 -HEG CAC CBC HBC2 120.000 3.000 -HEG CAC CBC HBC1 120.000 3.000 -HEG HBC2 CBC HBC1 120.000 3.000 -HEG C3C C2C CMC 126.000 3.000 -HEG C3C C2C C1C 108.000 3.000 -HEG CMC C2C C1C 126.000 3.000 -HEG C2C CMC HMC3 109.470 3.000 -HEG C2C CMC HMC2 109.470 3.000 -HEG C2C CMC HMC1 109.470 3.000 -HEG HMC3 CMC HMC2 109.470 3.000 -HEG HMC3 CMC HMC1 109.470 3.000 -HEG HMC2 CMC HMC1 109.470 3.000 -HEG C2C C1C CHC 117.000 3.000 -HEG C2C C1C NC 108.000 3.000 -HEG CHC C1C NC 108.000 3.000 -HEG C1C CHC HHC 120.000 3.000 -HEG C1C CHC C4B 120.000 3.000 -HEG HHC CHC C4B 120.000 3.000 -HEG MG NA C4A 126.000 3.000 -HEG MG NA C1A 126.000 3.000 -HEG C4A NA C1A 108.000 3.000 -HEG NA C4A C3A 108.000 3.000 -HEG NA C4A CHB 108.000 3.000 -HEG C3A C4A CHB 117.000 3.000 -HEG C4A C3A CMA 126.000 3.000 -HEG C4A C3A C2A 108.000 3.000 -HEG CMA C3A C2A 126.000 3.000 -HEG C3A CMA HMA3 109.470 3.000 -HEG C3A CMA HMA2 109.470 3.000 -HEG C3A CMA HMA1 109.470 3.000 -HEG HMA3 CMA HMA2 109.470 3.000 -HEG HMA3 CMA HMA1 109.470 3.000 -HEG HMA2 CMA HMA1 109.470 3.000 -HEG C3A C2A C1A 108.000 3.000 -HEG C3A C2A CAA 126.000 3.000 -HEG C1A C2A CAA 126.000 3.000 -HEG C2A C1A CHA 117.000 3.000 -HEG C2A C1A NA 108.000 3.000 -HEG CHA C1A NA 108.000 3.000 -HEG C2A CAA HAA1 109.470 3.000 -HEG C2A CAA HAA2 109.470 3.000 -HEG C2A CAA CBA 109.470 3.000 -HEG HAA1 CAA HAA2 107.900 3.000 -HEG HAA1 CAA CBA 109.470 3.000 -HEG HAA2 CAA CBA 109.470 3.000 -HEG CAA CBA HBA1 109.470 3.000 -HEG CAA CBA HBA2 109.470 3.000 -HEG CAA CBA CGA 109.470 3.000 -HEG HBA1 CBA HBA2 107.900 3.000 -HEG HBA1 CBA CGA 109.470 3.000 -HEG HBA2 CBA CGA 109.470 3.000 -HEG CBA CGA O1A 118.500 3.000 -HEG CBA CGA O2A 118.500 3.000 -HEG O1A CGA O2A 123.000 3.000 +HEG MG NA C1A 127.3755 5.0 +HEG MG NA C4A 127.3755 5.0 +HEG MG NB C1B 127.1020 5.0 +HEG MG NB C4B 127.1020 5.0 +HEG MG NC C1C 127.1020 5.0 +HEG MG NC C4C 127.1020 5.0 +HEG MG ND C1D 127.3755 5.0 +HEG MG ND C4D 127.3755 5.0 +HEG C1A CHA C4D 124.237 3.00 +HEG C1A CHA HHA 117.882 3.00 +HEG C4D CHA HHA 117.882 3.00 +HEG C4A CHB C1B 124.237 3.00 +HEG C4A CHB HHB 117.882 3.00 +HEG C1B CHB HHB 117.882 3.00 +HEG C4B CHC C1C 124.237 3.00 +HEG C4B CHC HHC 117.882 3.00 +HEG C1C CHC HHC 117.882 3.00 +HEG C4C CHD C1D 124.237 3.00 +HEG C4C CHD HHD 117.882 3.00 +HEG C1D CHD HHD 117.882 3.00 +HEG C1A NA C4A 105.249 3.00 +HEG CHA C1A NA 122.751 3.00 +HEG CHA C1A C2A 128.506 3.00 +HEG NA C1A C2A 108.743 1.50 +HEG C1A C2A C3A 108.632 3.00 +HEG C1A C2A CAA 125.377 3.00 +HEG C3A C2A CAA 125.990 1.50 +HEG C2A C3A C4A 108.632 3.00 +HEG C2A C3A CMA 124.744 3.00 +HEG C4A C3A CMA 126.624 1.50 +HEG CHB C4A NA 122.751 3.00 +HEG CHB C4A C3A 128.506 3.00 +HEG NA C4A C3A 108.743 1.50 +HEG C3A CMA HMA1 109.572 1.50 +HEG C3A CMA HMA2 109.572 1.50 +HEG C3A CMA HMA3 109.572 1.50 +HEG HMA1 CMA HMA2 109.322 1.87 +HEG HMA1 CMA HMA3 109.322 1.87 +HEG HMA2 CMA HMA3 109.322 1.87 +HEG C2A CAA CBA 113.932 3.00 +HEG C2A CAA HAA1 109.001 1.50 +HEG C2A CAA HAA2 109.001 1.50 +HEG CBA CAA HAA1 108.631 1.50 +HEG CBA CAA HAA2 108.631 1.50 +HEG HAA1 CAA HAA2 107.419 2.31 +HEG CAA CBA CGA 114.716 3.00 +HEG CAA CBA HBA1 108.790 1.50 +HEG CAA CBA HBA2 108.790 1.50 +HEG CGA CBA HBA1 108.586 1.50 +HEG CGA CBA HBA2 108.586 1.50 +HEG HBA1 CBA HBA2 107.505 1.50 +HEG CBA CGA O1A 117.968 3.00 +HEG CBA CGA O2A 117.968 3.00 +HEG O1A CGA O2A 124.063 1.82 +HEG C1B NB C4B 105.796 3.00 +HEG CHB C1B NB 122.477 3.00 +HEG CHB C1B C2B 128.232 3.00 +HEG NB C1B C2B 109.291 1.50 +HEG C1B C2B C3B 108.186 3.00 +HEG C1B C2B CMB 126.778 1.50 +HEG C3B C2B CMB 125.036 3.00 +HEG C2B C3B C4B 107.432 3.00 +HEG C2B C3B CAB 125.770 3.00 +HEG C4B C3B CAB 126.798 3.00 +HEG CHC C4B NB 121.757 3.00 +HEG CHC C4B C3B 128.949 3.00 +HEG NB C4B C3B 109.294 2.29 +HEG C2B CMB HMB1 109.572 1.50 +HEG C2B CMB HMB2 109.572 1.50 +HEG C2B CMB HMB3 109.572 1.50 +HEG HMB1 CMB HMB2 109.322 1.87 +HEG HMB1 CMB HMB3 109.322 1.87 +HEG HMB2 CMB HMB3 109.322 1.87 +HEG C3B CAB CBB 127.109 3.00 +HEG C3B CAB HAB 116.019 1.61 +HEG CBB CAB HAB 116.872 2.59 +HEG CAB CBB HBB1 119.970 1.50 +HEG CAB CBB HBB2 119.970 1.50 +HEG HBB1 CBB HBB2 120.061 1.50 +HEG C1C NC C4C 105.796 3.00 +HEG CHC C1C NC 122.477 3.00 +HEG CHC C1C C2C 128.232 3.00 +HEG NC C1C C2C 109.291 1.50 +HEG C1C C2C C3C 108.186 3.00 +HEG C1C C2C CMC 126.778 1.50 +HEG C3C C2C CMC 125.036 3.00 +HEG C2C C3C C4C 107.432 3.00 +HEG C2C C3C CAC 125.770 3.00 +HEG C4C C3C CAC 126.798 3.00 +HEG CHD C4C NC 121.757 3.00 +HEG CHD C4C C3C 128.949 3.00 +HEG NC C4C C3C 109.294 2.29 +HEG C2C CMC HMC1 109.572 1.50 +HEG C2C CMC HMC2 109.572 1.50 +HEG C2C CMC HMC3 109.572 1.50 +HEG HMC1 CMC HMC2 109.322 1.87 +HEG HMC1 CMC HMC3 109.322 1.87 +HEG HMC2 CMC HMC3 109.322 1.87 +HEG C3C CAC CBC 127.109 3.00 +HEG C3C CAC HAC 116.019 1.61 +HEG CBC CAC HAC 116.872 2.59 +HEG CAC CBC HBC1 119.970 1.50 +HEG CAC CBC HBC2 119.970 1.50 +HEG HBC1 CBC HBC2 120.061 1.50 +HEG C1D ND C4D 105.249 3.00 +HEG CHD C1D ND 122.751 3.00 +HEG CHD C1D C2D 128.506 3.00 +HEG ND C1D C2D 108.743 1.50 +HEG C1D C2D C3D 108.632 3.00 +HEG C1D C2D CMD 126.624 1.50 +HEG C3D C2D CMD 124.744 3.00 +HEG C2D C3D C4D 108.632 3.00 +HEG C2D C3D CAD 125.990 1.50 +HEG C4D C3D CAD 125.377 3.00 +HEG CHA C4D ND 122.751 3.00 +HEG CHA C4D C3D 128.506 3.00 +HEG ND C4D C3D 108.743 1.50 +HEG C2D CMD HMD1 109.572 1.50 +HEG C2D CMD HMD2 109.572 1.50 +HEG C2D CMD HMD3 109.572 1.50 +HEG HMD1 CMD HMD2 109.322 1.87 +HEG HMD1 CMD HMD3 109.322 1.87 +HEG HMD2 CMD HMD3 109.322 1.87 +HEG C3D CAD CBD 113.932 3.00 +HEG C3D CAD HAD1 109.001 1.50 +HEG C3D CAD HAD2 109.001 1.50 +HEG CBD CAD HAD1 108.631 1.50 +HEG CBD CAD HAD2 108.631 1.50 +HEG HAD1 CAD HAD2 107.419 2.31 +HEG CAD CBD CGD 114.716 3.00 +HEG CAD CBD HBD1 108.790 1.50 +HEG CAD CBD HBD2 108.790 1.50 +HEG CGD CBD HBD1 108.586 1.50 +HEG CGD CBD HBD2 108.586 1.50 +HEG HBD1 CBD HBD2 107.505 1.50 +HEG CBD CGD O1D 117.968 3.00 +HEG CBD CGD O2D 117.968 3.00 +HEG O1D CGD O2D 124.063 1.82 +HEG NB MG NC 90.0 5.0 +HEG NB MG NA 90.0 5.0 +HEG NB MG ND 180.0 5.0 +HEG NC MG NA 180.0 5.0 +HEG NC MG ND 90.0 5.0 +HEG NA MG ND 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -433,150 +512,180 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HEG var_1 O2D CGD CBD CAD 52.469 20.000 3 -HEG var_2 CGD CBD CAD C3D 172.383 20.000 3 -HEG var_3 CBD CAD C3D C4D 96.469 20.000 2 -HEG CONST_1 CAD C3D C2D C1D 180.000 0.000 0 -HEG var_4 C3D C2D CMD HMD1 3.184 20.000 1 -HEG CONST_2 C3D C2D C1D CHD 180.000 0.000 0 -HEG var_5 C2D C1D CHD C4C 168.814 20.000 1 -HEG var_6 C1D CHD C4C NC 15.412 20.000 1 -HEG CONST_3 CAD C3D C4D ND 180.000 0.000 0 -HEG var_7 C3D C4D CHA C1A -174.352 20.000 1 -HEG var_8 C4D CHA C1A C2A 167.177 20.000 1 -HEG CONST_4 C3D C4D ND MG 0.000 0.000 0 -HEG CONST_5 C4D ND C1D C2D 4.369 0.000 0 -HEG var_9 C4D ND MG NA -16.800 20.000 1 -HEG var_10 ND MG NB C4B -97.018 20.000 1 -HEG CONST_6 MG NB C1B C2B 0.000 0.000 0 -HEG CONST_7 MG NB C4B C3B 0.000 0.000 0 -HEG CONST_8 NB C4B C3B C2B 0.000 0.000 0 -HEG var_11 C4B C3B CAB CBB 123.926 20.000 1 -HEG CONST_9 C3B CAB CBB HBB1 0.024 0.000 0 -HEG CONST_10 C4B C3B C2B C1B 0.000 0.000 0 -HEG var_12 C3B C2B CMB HMB1 -4.417 20.000 1 -HEG CONST_11 C3B C2B C1B CHB 180.000 0.000 0 -HEG var_13 C2B C1B CHB C4A 174.697 20.000 1 -HEG var_14 C1B CHB C4A NA 17.205 20.000 1 -HEG var_15 ND MG NC C4C -11.081 20.000 1 -HEG CONST_12 MG NC C1C C2C 179.379 0.000 0 -HEG CONST_13 MG NC C4C C3C -179.707 0.000 0 -HEG CONST_14 NC C4C C3C C2C 0.000 0.000 0 -HEG var_16 C4C C3C CAC CBC 147.655 20.000 1 -HEG CONST_15 C3C CAC CBC HBC1 -0.001 0.000 0 -HEG CONST_16 C4C C3C C2C C1C 0.000 0.000 0 -HEG var_17 C3C C2C CMC HMC1 -6.022 20.000 1 -HEG CONST_17 C3C C2C C1C CHC 180.000 0.000 0 -HEG var_18 C2C C1C CHC C4B 172.180 20.000 1 -HEG var_19 C1C CHC C4B NB 4.992 20.000 1 -HEG var_20 ND MG NA C4A -164.330 20.000 1 -HEG CONST_18 MG NA C1A C2A -178.001 0.000 0 -HEG CONST_19 MG NA C4A C3A 179.026 0.000 0 -HEG CONST_20 NA C4A C3A C2A 0.000 0.000 0 -HEG var_21 C4A C3A CMA HMA1 -3.307 20.000 1 -HEG CONST_21 C4A C3A C2A CAA 180.000 0.000 0 -HEG CONST_22 C3A C2A C1A CHA 180.000 0.000 0 -HEG var_22 C3A C2A CAA CBA -106.787 20.000 2 -HEG var_23 C2A CAA CBA CGA 176.996 20.000 3 -HEG var_24 CAA CBA CGA O2A -174.473 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -HEG chir_01 NB MG C1B C4B negativ -HEG chir_02 ND MG C1D C4D negativ +HEG sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +HEG sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +HEG sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +HEG sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +HEG const_0 CHB C1B NB C4B 180.000 0.0 1 +HEG const_1 CHC C4B NB C1B 180.000 0.0 1 +HEG const_2 CHB C1B C2B CMB 0.000 0.0 1 +HEG const_3 CMB C2B C3B CAB 0.000 0.0 1 +HEG sp2_sp3_2 C1B C2B CMB HMB1 150.000 20.0 6 +HEG const_4 CAB C3B C4B CHC 0.000 0.0 1 +HEG sp2_sp2_3 C2B C3B CAB CBB 180.000 5.0 2 +HEG sp2_sp2_4 NB C1B CHB C4A 0.000 5.0 2 +HEG sp2_sp2_5 NA C4A CHB C1B 0.000 5.0 2 +HEG sp2_sp2_6 C3B CAB CBB HBB1 180.000 5.0 2 +HEG const_5 CHC C1C NC C4C 180.000 0.0 1 +HEG const_6 CHD C4C NC C1C 180.000 0.0 1 +HEG const_7 CHC C1C C2C CMC 0.000 0.0 1 +HEG const_8 CMC C2C C3C CAC 0.000 0.0 1 +HEG sp2_sp3_3 C1C C2C CMC HMC1 150.000 20.0 6 +HEG const_9 CAC C3C C4C CHD 0.000 0.0 1 +HEG sp2_sp2_7 C2C C3C CAC CBC 180.000 5.0 2 +HEG sp2_sp2_8 C3C CAC CBC HBC1 180.000 5.0 2 +HEG sp2_sp2_9 NB C4B CHC C1C 0.000 5.0 2 +HEG sp2_sp2_10 NC C1C CHC C4B 0.000 5.0 2 +HEG const_10 CHD C1D ND C4D 180.000 0.0 1 +HEG const_11 CHA C4D ND C1D 180.000 0.0 1 +HEG const_12 CHD C1D C2D CMD 0.000 0.0 1 +HEG const_13 CMD C2D C3D CAD 0.000 0.0 1 +HEG sp2_sp3_4 C1D C2D CMD HMD1 150.000 20.0 6 +HEG const_14 CAD C3D C4D CHA 0.000 0.0 1 +HEG sp2_sp3_5 C2D C3D CAD CBD -90.000 20.0 6 +HEG sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +HEG sp2_sp3_6 O1D CGD CBD CAD 120.000 20.0 6 +HEG sp2_sp2_11 NC C4C CHD C1D 0.000 5.0 2 +HEG sp2_sp2_12 ND C1D CHD C4C 0.000 5.0 2 +HEG const_15 CHA C1A NA C4A 180.000 0.0 1 +HEG const_16 CHB C4A NA C1A 180.000 0.0 1 +HEG const_17 CHA C1A C2A CAA 0.000 0.0 1 +HEG sp2_sp3_7 C1A C2A CAA CBA -90.000 20.0 6 +HEG const_18 CAA C2A C3A CMA 0.000 0.0 1 +HEG const_19 CMA C3A C4A CHB 0.000 0.0 1 +HEG sp2_sp3_8 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HEG plan-1 CHA 0.020 -HEG plan-1 C1A 0.020 -HEG plan-1 C4D 0.020 -HEG plan-1 HHA 0.020 -HEG plan-2 CHB 0.020 -HEG plan-2 C4A 0.020 -HEG plan-2 C1B 0.020 -HEG plan-2 HHB 0.020 -HEG plan-3 CHC 0.020 -HEG plan-3 C4B 0.020 -HEG plan-3 C1C 0.020 -HEG plan-3 HHC 0.020 -HEG plan-4 CHD 0.020 -HEG plan-4 C4C 0.020 -HEG plan-4 C1D 0.020 -HEG plan-4 HHD 0.020 -HEG plan-5 NA 0.020 -HEG plan-5 MG 0.020 -HEG plan-5 C1A 0.020 -HEG plan-5 C4A 0.020 -HEG plan-5 C2A 0.020 -HEG plan-5 C3A 0.020 -HEG plan-5 CHA 0.020 -HEG plan-5 CAA 0.020 -HEG plan-5 CMA 0.020 -HEG plan-5 CHB 0.020 -HEG plan-5 HHA 0.020 -HEG plan-5 HHB 0.020 -HEG plan-6 CGA 0.020 -HEG plan-6 CBA 0.020 -HEG plan-6 O1A 0.020 -HEG plan-6 O2A 0.020 -HEG plan-7 C1B 0.020 -HEG plan-7 CHB 0.020 -HEG plan-7 NB 0.020 -HEG plan-7 C2B 0.020 -HEG plan-7 C3B 0.020 -HEG plan-7 C4B 0.020 -HEG plan-7 CMB 0.020 -HEG plan-7 CAB 0.020 -HEG plan-7 CHC 0.020 -HEG plan-7 HHB 0.020 -HEG plan-7 HAB 0.020 -HEG plan-7 HHC 0.020 -HEG plan-8 CAB 0.020 -HEG plan-8 C3B 0.020 -HEG plan-8 CBB 0.020 -HEG plan-8 HAB 0.020 -HEG plan-8 HBB1 0.020 -HEG plan-8 HBB2 0.020 -HEG plan-9 NC 0.020 -HEG plan-9 MG 0.020 -HEG plan-9 C1C 0.020 -HEG plan-9 C4C 0.020 -HEG plan-9 C2C 0.020 -HEG plan-9 C3C 0.020 -HEG plan-9 CHC 0.020 -HEG plan-9 CMC 0.020 -HEG plan-9 CAC 0.020 -HEG plan-9 CHD 0.020 -HEG plan-9 HHC 0.020 -HEG plan-9 HAC 0.020 -HEG plan-9 HHD 0.020 -HEG plan-10 CAC 0.020 -HEG plan-10 C3C 0.020 -HEG plan-10 CBC 0.020 -HEG plan-10 HAC 0.020 -HEG plan-10 HBC1 0.020 -HEG plan-10 HBC2 0.020 -HEG plan-11 C1D 0.020 -HEG plan-11 CHD 0.020 -HEG plan-11 ND 0.020 -HEG plan-11 C2D 0.020 -HEG plan-11 C3D 0.020 -HEG plan-11 C4D 0.020 -HEG plan-11 CMD 0.020 -HEG plan-11 CAD 0.020 -HEG plan-11 CHA 0.020 -HEG plan-11 HHD 0.020 -HEG plan-11 HHA 0.020 -HEG plan-12 CGD 0.020 -HEG plan-12 CBD 0.020 -HEG plan-12 O1D 0.020 -HEG plan-12 O2D 0.020 +HEG plan-15 MG 0.060 +HEG plan-15 NA 0.060 +HEG plan-15 C1A 0.060 +HEG plan-15 C4A 0.060 +HEG plan-16 MG 0.060 +HEG plan-16 NB 0.060 +HEG plan-16 C1B 0.060 +HEG plan-16 C4B 0.060 +HEG plan-17 MG 0.060 +HEG plan-17 NC 0.060 +HEG plan-17 C1C 0.060 +HEG plan-17 C4C 0.060 +HEG plan-18 MG 0.060 +HEG plan-18 ND 0.060 +HEG plan-18 C1D 0.060 +HEG plan-18 C4D 0.060 +HEG plan-1 C1B 0.020 +HEG plan-1 C2B 0.020 +HEG plan-1 C3B 0.020 +HEG plan-1 C4B 0.020 +HEG plan-1 CAB 0.020 +HEG plan-1 CHB 0.020 +HEG plan-1 CHC 0.020 +HEG plan-1 CMB 0.020 +HEG plan-1 NB 0.020 +HEG plan-2 C1C 0.020 +HEG plan-2 C2C 0.020 +HEG plan-2 C3C 0.020 +HEG plan-2 C4C 0.020 +HEG plan-2 CAC 0.020 +HEG plan-2 CHC 0.020 +HEG plan-2 CHD 0.020 +HEG plan-2 CMC 0.020 +HEG plan-2 NC 0.020 +HEG plan-3 C1D 0.020 +HEG plan-3 C2D 0.020 +HEG plan-3 C3D 0.020 +HEG plan-3 C4D 0.020 +HEG plan-3 CAD 0.020 +HEG plan-3 CHA 0.020 +HEG plan-3 CHD 0.020 +HEG plan-3 CMD 0.020 +HEG plan-3 ND 0.020 +HEG plan-4 C1A 0.020 +HEG plan-4 C2A 0.020 +HEG plan-4 C3A 0.020 +HEG plan-4 C4A 0.020 +HEG plan-4 CAA 0.020 +HEG plan-4 CHA 0.020 +HEG plan-4 CHB 0.020 +HEG plan-4 CMA 0.020 +HEG plan-4 NA 0.020 +HEG plan-5 C1A 0.020 +HEG plan-5 C4D 0.020 +HEG plan-5 CHA 0.020 +HEG plan-5 HHA 0.020 +HEG plan-6 C1B 0.020 +HEG plan-6 C4A 0.020 +HEG plan-6 CHB 0.020 +HEG plan-6 HHB 0.020 +HEG plan-7 C1C 0.020 +HEG plan-7 C4B 0.020 +HEG plan-7 CHC 0.020 +HEG plan-7 HHC 0.020 +HEG plan-8 C1D 0.020 +HEG plan-8 C4C 0.020 +HEG plan-8 CHD 0.020 +HEG plan-8 HHD 0.020 +HEG plan-9 CBA 0.020 +HEG plan-9 CGA 0.020 +HEG plan-9 O1A 0.020 +HEG plan-9 O2A 0.020 +HEG plan-10 C3B 0.020 +HEG plan-10 CAB 0.020 +HEG plan-10 CBB 0.020 +HEG plan-10 HAB 0.020 +HEG plan-11 CAB 0.020 +HEG plan-11 CBB 0.020 +HEG plan-11 HBB1 0.020 +HEG plan-11 HBB2 0.020 +HEG plan-12 C3C 0.020 +HEG plan-12 CAC 0.020 +HEG plan-12 CBC 0.020 +HEG plan-12 HAC 0.020 +HEG plan-13 CAC 0.020 +HEG plan-13 CBC 0.020 +HEG plan-13 HBC1 0.020 +HEG plan-13 HBC2 0.020 +HEG plan-14 CBD 0.020 +HEG plan-14 CGD 0.020 +HEG plan-14 O1D 0.020 +HEG plan-14 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HEG ring-1 NB YES +HEG ring-1 C1B YES +HEG ring-1 C2B YES +HEG ring-1 C3B YES +HEG ring-1 C4B YES +HEG ring-2 NC YES +HEG ring-2 C1C YES +HEG ring-2 C2C YES +HEG ring-2 C3C YES +HEG ring-2 C4C YES +HEG ring-3 ND YES +HEG ring-3 C1D YES +HEG ring-3 C2D YES +HEG ring-3 C3D YES +HEG ring-3 C4D YES +HEG ring-4 NA YES +HEG ring-4 C1A YES +HEG ring-4 C2A YES +HEG ring-4 C3A YES +HEG ring-4 C4A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HEG acedrg 311 'dictionary generator' +HEG 'acedrg_database' 12 'data source' +HEG rdkit 2019.09.1 'Chemoinformatics tool' +HEG servalcat 0.4.93 'optimization tool' +HEG metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HEM.cif b/h/HEM.cif index e8401c16e..a0dfd75e5 100644 --- a/h/HEM.cif +++ b/h/HEM.cif @@ -7,91 +7,92 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HEM HEM 'PROTOPORPHYRIN IX CONTAINING FE ' NON-POLYMER 73 43 . +HEM HEM "PROTOPORPHYRIN IX CONTAINING FE" NON-POLYMER 72 42 . data_comp_HEM loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HEM O2D O OC -0.500 -6.891 2.752 -0.719 -HEM CGD C C 0.000 -6.032 2.706 0.189 -HEM O1D O OC -0.500 -6.384 2.778 1.387 -HEM CBD C CH2 0.000 -4.573 2.563 -0.160 -HEM HBD H H 0.000 -4.263 3.408 -0.775 -HEM HBDA H H 0.000 -4.422 1.636 -0.715 -HEM CAD C CH2 0.000 -3.741 2.532 1.123 -HEM HAD H H 0.000 -4.054 1.687 1.737 -HEM HADA H H 0.000 -3.894 3.459 1.677 -HEM C3D C CR5 0.000 -2.283 2.389 0.774 -HEM C2D C CR5 0.000 -1.382 3.388 0.641 -HEM CMD C CH3 0.000 -1.639 4.863 0.811 -HEM HMDB H H 0.000 -2.394 5.185 0.094 -HEM HMDA H H 0.000 -1.994 5.056 1.823 -HEM HMD H H 0.000 -0.715 5.415 0.639 -HEM C4D C CR5 0.000 -1.561 1.137 0.511 -HEM CHA C C1 0.000 -2.161 -0.125 0.490 -HEM HHA H H 0.000 -3.246 -0.186 0.563 -HEM ND N NR5 1.000 -0.276 1.431 0.298 -HEM C1D C CR5 0.000 -0.102 2.753 0.298 -HEM CHD C C1 0.000 1.075 3.460 0.018 -HEM HHD H H 0.000 1.019 4.543 -0.081 -HEM FE FE FE 0.000 1.010 0.157 -0.060 -HEM NB N NR5 1.000 2.820 -1.386 0.207 -HEM C4B C CR5 0.000 4.117 -1.079 0.139 -HEM C3B C CR5 0.000 4.874 -2.341 0.314 -HEM CAB C C1 0.000 6.339 -2.497 0.365 -HEM HAB H H 0.000 6.927 -1.863 1.011 -HEM CBB C C2 0.000 6.935 -3.419 -0.385 -HEM HBBA H H 0.000 6.359 -3.986 -1.101 -HEM HBB H H 0.000 7.994 -3.600 -0.277 -HEM C2B C CR5 0.000 3.937 -3.328 0.418 -HEM CMB C CH3 0.000 4.203 -4.798 0.613 -HEM HMBB H H 0.000 4.793 -5.175 -0.222 -HEM HMBA H H 0.000 4.752 -4.948 1.543 -HEM HMB H H 0.000 3.256 -5.336 0.660 -HEM C1B C CR5 0.000 2.664 -2.707 0.308 -HEM CHB C C1 0.000 1.458 -3.419 0.306 -HEM HHB H H 0.000 1.498 -4.508 0.311 -HEM NC N NT 0.000 2.604 1.506 -0.033 -HEM C4C C CR5 0.000 2.304 2.846 -0.139 -HEM C3C C CR5 0.000 3.510 3.536 -0.437 -HEM CAC C C1 0.000 3.649 4.981 -0.692 -HEM HAC H H 0.000 3.302 5.694 0.041 -HEM CBC C C2 0.000 4.201 5.407 -1.823 -HEM HBCA H H 0.000 4.236 6.464 -2.041 -HEM HBC H H 0.000 4.614 4.696 -2.523 -HEM C2C C CR5 0.000 4.531 2.601 -0.445 -HEM CMC C CH3 0.000 5.991 2.880 -0.697 -HEM HMCB H H 0.000 6.112 3.316 -1.688 -HEM HMCA H H 0.000 6.363 3.576 0.054 -HEM HMC H H 0.000 6.554 1.949 -0.639 -HEM C1C C CR5 0.000 3.964 1.345 -0.174 -HEM CHC C C1 0.000 4.701 0.169 -0.069 -HEM HHC H H 0.000 5.786 0.227 -0.153 -HEM NA N NT 0.000 -0.068 -1.456 0.321 -HEM C1A C CR5 0.000 -1.436 -1.305 0.380 -HEM C4A C CR5 0.000 0.216 -2.803 0.298 -HEM C3A C CR5 0.000 -1.009 -3.500 0.270 -HEM CMA C CH3 0.000 -1.175 -4.996 0.197 -HEM HMAB H H 0.000 -0.328 -5.480 0.683 -HEM HMAA H H 0.000 -2.097 -5.284 0.702 -HEM HMA H H 0.000 -1.220 -5.306 -0.847 -HEM C2A C CR5 0.000 -2.015 -2.587 0.320 -HEM CAA C CH2 0.000 -3.490 -2.893 0.314 -HEM HAA H H 0.000 -4.023 -2.122 0.871 -HEM HAAA H H 0.000 -3.662 -3.862 0.783 -HEM CBA C CH2 0.000 -3.998 -2.926 -1.129 -HEM HBA H H 0.000 -3.463 -3.697 -1.684 -HEM HBAA H H 0.000 -3.825 -1.957 -1.596 -HEM CGA C C 0.000 -5.473 -3.232 -1.136 -HEM O1A O OC -0.500 -6.080 -3.411 -0.057 -HEM O2A O OC -0.500 -6.092 -3.306 -2.221 +HEM FE FE FE FE 2.00 2.113 -20.686 36.710 +HEM CHA CHA C C1 0 2.720 -19.528 39.866 +HEM CHB CHB C C1 0 3.392 -17.792 35.417 +HEM CHC CHC C C1 0 1.647 -21.910 33.552 +HEM CHD CHD C C1 0 0.970 -23.635 38.034 +HEM C1A C1A C CR5 0 3.084 -18.642 38.839 +HEM C2A C2A C CR5 0 3.624 -17.376 38.970 +HEM C3A C3A C CR5 0 3.821 -16.888 37.707 +HEM C4A C4A C CR5 0 3.395 -17.851 36.822 +HEM CMA CMA C CH3 0 4.397 -15.536 37.368 +HEM CAA CAA C CH2 0 3.948 -16.673 40.264 +HEM CBA CBA C CH2 0 5.335 -16.990 40.817 +HEM CGA CGA C C 0 5.753 -16.132 42.008 +HEM O1A O1A O O 0 6.478 -15.139 41.789 +HEM O2A O2A O OC -1 5.350 -16.467 43.141 +HEM C1B C1B C CR5 0 3.012 -18.742 34.450 +HEM C2B C2B C CR5 0 3.088 -18.615 33.063 +HEM C3B C3B C CR5 0 2.602 -19.823 32.491 +HEM C4B C4B C CR5 0 2.223 -20.612 33.577 +HEM CMB CMB C CH3 0 3.637 -17.437 32.305 +HEM CAB CAB C C1 0 2.444 -20.228 31.062 +HEM CBB CBB C C2 0 2.468 -19.589 29.912 +HEM C1C C1C C CR5 0 1.305 -22.806 34.583 +HEM C2C C2C C CR5 0 0.791 -24.096 34.439 +HEM C3C C3C C CR5 0 0.605 -24.635 35.742 +HEM C4C C4C C CR5 0 0.990 -23.616 36.614 +HEM CMC CMC C CH3 0 0.531 -24.813 33.142 +HEM CAC CAC C C1 0 0.071 -25.962 36.177 +HEM CBC CBC C C2 0 -0.577 -26.940 35.580 +HEM C1D C1D C CR5 0 1.386 -22.691 38.991 +HEM C2D C2D C CR5 0 1.361 -22.807 40.363 +HEM C3D C3D C CR5 0 1.858 -21.643 40.882 +HEM C4D C4D C CR5 0 2.180 -20.824 39.815 +HEM CMD CMD C CH3 0 0.875 -23.984 41.171 +HEM CAD CAD C CH2 0 2.015 -21.306 42.343 +HEM CBD CBD C CH2 0 0.815 -20.581 42.946 +HEM CGD CGD C C 0 0.988 -20.172 44.406 +HEM O1D O1D O O 0 1.599 -19.110 44.648 +HEM O2D O2D O OC -1 0.509 -20.920 45.284 +HEM NA NA N NRD5 -1 2.940 -18.925 37.520 +HEM NB NB N NRD5 1 2.476 -19.944 34.769 +HEM NC NC N NRD5 -1 1.417 -22.504 35.897 +HEM ND ND N NRD5 1 1.887 -21.472 38.658 +HEM HHA HHA H H 0 2.859 -19.193 40.740 +HEM HHB HHB H H 0 3.670 -16.961 35.061 +HEM HHC HHC H H 0 1.422 -22.211 32.685 +HEM HHD HHD H H 0 0.585 -24.416 38.400 +HEM HMA HMA H H 0 4.826 -15.566 36.499 +HEM HMAA HMAA H H 0 5.058 -15.279 38.029 +HEM HMAB HMAB H H 0 3.686 -14.875 37.351 +HEM HAA HAA H H 0 3.279 -16.915 40.942 +HEM HAAA HAAA H H 0 3.873 -15.702 40.143 +HEM HBA HBA H H 0 5.997 -16.872 40.097 +HEM HBAA HBAA H H 0 5.359 -17.937 41.089 +HEM HMB HMB H H 0 4.047 -17.740 31.479 +HEM HMBA HMBA H H 0 4.310 -16.982 32.835 +HEM HMBB HMBB H H 0 2.918 -16.818 32.099 +HEM HAB HAB H H 0 2.329 -21.154 30.922 +HEM HBB HBB H H 0 2.384 -20.072 29.107 +HEM HBBA HBBA H H 0 2.536 -18.650 29.889 +HEM HMC HMC H H 0 0.678 -25.764 33.258 +HEM HMCA HMCA H H 0 1.133 -24.489 32.454 +HEM HMCB HMCB H H 0 -0.387 -24.660 32.864 +HEM HAC HAC H H 0 0.253 -26.188 37.076 +HEM HBC HBC H H 0 -0.782 -27.725 36.060 +HEM HBCA HBCA H H 0 -0.864 -26.848 34.688 +HEM HMD HMD H H 0 1.479 -24.149 41.913 +HEM HMDA HMDA H H 0 0.841 -24.780 40.620 +HEM HMDB HMDB H H 0 -0.013 -23.796 41.516 +HEM HAD HAD H H 0 2.812 -20.745 42.464 +HEM HADA HADA H H 0 2.181 -22.124 42.860 +HEM HBD HBD H H 0 0.025 -21.165 42.876 +HEM HBDA HBDA H H 0 0.633 -19.773 42.413 loop_ _chem_comp_tree.comp_id @@ -99,177 +100,255 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HEM O2D n/a CGD START -HEM CGD O2D CBD . -HEM O1D CGD . . -HEM CBD CGD CAD . -HEM HBD CBD . . -HEM HBDA CBD . . -HEM CAD CBD C3D . -HEM HAD CAD . . -HEM HADA CAD . . -HEM C3D CAD C4D . -HEM C2D C3D CMD . -HEM CMD C2D HMD . -HEM HMDB CMD . . -HEM HMDA CMD . . -HEM HMD CMD . . -HEM C4D C3D ND . -HEM CHA C4D HHA . -HEM HHA CHA . . -HEM ND C4D FE . -HEM C1D ND CHD . -HEM CHD C1D HHD . -HEM HHD CHD . . -HEM FE ND NA . -HEM NB FE C1B . -HEM C4B NB C3B . -HEM C3B C4B C2B . -HEM CAB C3B CBB . -HEM HAB CAB . . -HEM CBB CAB HBB . -HEM HBBA CBB . . -HEM HBB CBB . . -HEM C2B C3B CMB . -HEM CMB C2B HMB . -HEM HMBB CMB . . -HEM HMBA CMB . . -HEM HMB CMB . . -HEM C1B NB CHB . -HEM CHB C1B HHB . -HEM HHB CHB . . -HEM NC FE C1C . -HEM C4C NC C3C . -HEM C3C C4C C2C . -HEM CAC C3C CBC . -HEM HAC CAC . . -HEM CBC CAC HBC . -HEM HBCA CBC . . -HEM HBC CBC . . -HEM C2C C3C CMC . -HEM CMC C2C HMC . -HEM HMCB CMC . . -HEM HMCA CMC . . -HEM HMC CMC . . -HEM C1C NC CHC . -HEM CHC C1C HHC . -HEM HHC CHC . . -HEM NA FE C4A . -HEM C1A NA . . -HEM C4A NA C3A . -HEM C3A C4A C2A . -HEM CMA C3A HMA . -HEM HMAB CMA . . -HEM HMAA CMA . . -HEM HMA CMA . . -HEM C2A C3A CAA . -HEM CAA C2A CBA . -HEM HAA CAA . . -HEM HAAA CAA . . -HEM CBA CAA CGA . -HEM HBA CBA . . -HEM HBAA CBA . . -HEM CGA CBA O2A . -HEM O1A CGA . . -HEM O2A CGA . END -HEM CHA C1A . ADD -HEM CHB C4A . ADD -HEM CHC C4B . ADD -HEM CHD C4C . ADD -HEM C1A C2A . ADD -HEM C1B C2B . ADD -HEM C1C C2C . ADD -HEM C1D C2D . ADD +HEM O2D n/a CGD START +HEM CGD O2D CBD . +HEM O1D CGD . . +HEM CBD CGD CAD . +HEM HBD CBD . . +HEM HBDA CBD . . +HEM CAD CBD C3D . +HEM HAD CAD . . +HEM HADA CAD . . +HEM C3D CAD C4D . +HEM C2D C3D CMD . +HEM CMD C2D HMD . +HEM HMDB CMD . . +HEM HMDA CMD . . +HEM HMD CMD . . +HEM C4D C3D ND . +HEM CHA C4D HHA . +HEM HHA CHA . . +HEM ND C4D FE . +HEM C1D ND CHD . +HEM CHD C1D HHD . +HEM HHD CHD . . +HEM FE ND NA . +HEM NB FE C1B . +HEM C4B NB C3B . +HEM C3B C4B C2B . +HEM CAB C3B CBB . +HEM HAB CAB . . +HEM CBB CAB HBB . +HEM HBBA CBB . . +HEM HBB CBB . . +HEM C2B C3B CMB . +HEM CMB C2B HMB . +HEM HMBB CMB . . +HEM HMBA CMB . . +HEM HMB CMB . . +HEM C1B NB CHB . +HEM CHB C1B HHB . +HEM HHB CHB . . +HEM NC FE C1C . +HEM C4C NC C3C . +HEM C3C C4C C2C . +HEM CAC C3C CBC . +HEM HAC CAC . . +HEM CBC CAC HBC . +HEM HBCA CBC . . +HEM HBC CBC . . +HEM C2C C3C CMC . +HEM CMC C2C HMC . +HEM HMCB CMC . . +HEM HMCA CMC . . +HEM HMC CMC . . +HEM C1C NC CHC . +HEM CHC C1C HHC . +HEM HHC CHC . . +HEM NA FE C4A . +HEM C1A NA . . +HEM C4A NA C3A . +HEM C3A C4A C2A . +HEM CMA C3A HMA . +HEM HMAB CMA . . +HEM HMAA CMA . . +HEM HMA CMA . . +HEM C2A C3A CAA . +HEM CAA C2A CBA . +HEM HAA CAA . . +HEM HAAA CAA . . +HEM CBA CAA CGA . +HEM HBA CBA . . +HEM HBAA CBA . . +HEM CGA CBA O2A . +HEM O1A CGA . . +HEM O2A CGA . END +HEM CHA C1A . ADD +HEM CHB C4A . ADD +HEM CHC C4B . ADD +HEM CHD C4C . ADD +HEM C1A C2A . ADD +HEM C1B C2B . ADD +HEM C1C C2C . ADD +HEM C1D C2D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HEM CHA C(C[5a]C[5a]N[5a])2(H) +HEM CHB C(C[5a]C[5a]N[5a])2(H) +HEM CHC C(C[5a]C[5a]N[5a])2(H) +HEM CHD C(C[5a]C[5a]N[5a])2(H) +HEM C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEM C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HEM C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEM C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEM CMA C(C[5a]C[5a]2)(H)3 +HEM CAA C(C[5a]C[5a]2)(CCHH)(H)2 +HEM CBA C(CC[5a]HH)(COO)(H)2 +HEM CGA C(CCHH)(O)2 +HEM O1A O(CCO) +HEM O2A O(CCO) +HEM C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HEM C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEM C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HEM C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEM CMB C(C[5a]C[5a]2)(H)3 +HEM CAB C(C[5a]C[5a]2)(CHH)(H) +HEM CBB C(CC[5a]H)(H)2 +HEM C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HEM C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEM C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HEM C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEM CMC C(C[5a]C[5a]2)(H)3 +HEM CAC C(C[5a]C[5a]2)(CHH)(H) +HEM CBC C(CC[5a]H)(H)2 +HEM C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEM C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEM C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HEM C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEM CMD C(C[5a]C[5a]2)(H)3 +HEM CAD C(C[5a]C[5a]2)(CCHH)(H)2 +HEM CBD C(CC[5a]HH)(COO)(H)2 +HEM CGD C(CCHH)(O)2 +HEM O1D O(CCO) +HEM O2D O(CCO) +HEM NA N[5a](C[5a]C[5a]C)2{2|C<4>} +HEM NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HEM NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HEM ND N[5a](C[5a]C[5a]C)2{2|C<4>} +HEM HHA H(CC[5a]2) +HEM HHB H(CC[5a]2) +HEM HHC H(CC[5a]2) +HEM HHD H(CC[5a]2) +HEM HMA H(CC[5a]HH) +HEM HMAA H(CC[5a]HH) +HEM HMAB H(CC[5a]HH) +HEM HAA H(CC[5a]CH) +HEM HAAA H(CC[5a]CH) +HEM HBA H(CCCH) +HEM HBAA H(CCCH) +HEM HMB H(CC[5a]HH) +HEM HMBA H(CC[5a]HH) +HEM HMBB H(CC[5a]HH) +HEM HAB H(CC[5a]C) +HEM HBB H(CCH) +HEM HBBA H(CCH) +HEM HMC H(CC[5a]HH) +HEM HMCA H(CC[5a]HH) +HEM HMCB H(CC[5a]HH) +HEM HAC H(CC[5a]C) +HEM HBC H(CCH) +HEM HBCA H(CCH) +HEM HMD H(CC[5a]HH) +HEM HMDA H(CC[5a]HH) +HEM HMDB H(CC[5a]HH) +HEM HAD H(CC[5a]CH) +HEM HADA H(CC[5a]CH) +HEM HBD H(CCCH) +HEM HBDA H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HEM CHA C1A single 1.389 0.020 1.389 0.020 -HEM CHA C4D double 1.398 0.020 1.398 0.020 -HEM HHA CHA single 1.082 0.013 0.975 0.010 -HEM CHB C4A single 1.386 0.020 1.386 0.020 -HEM CHB C1B double 1.400 0.020 1.400 0.020 -HEM HHB CHB single 1.082 0.013 0.975 0.010 -HEM CHC C4B single 1.393 0.020 1.393 0.020 -HEM CHC C1C double 1.392 0.020 1.392 0.020 -HEM HHC CHC single 1.082 0.013 0.975 0.010 -HEM CHD C4C double 1.383 0.020 1.383 0.020 -HEM CHD C1D single 1.401 0.020 1.401 0.020 -HEM HHD CHD single 1.082 0.013 0.975 0.010 -HEM C1A C2A double 1.408 0.020 1.408 0.020 -HEM C1A NA single 1.378 0.020 1.378 0.020 -HEM C2A C3A single 1.359 0.020 1.359 0.020 -HEM CAA C2A single 1.506 0.020 1.506 0.020 -HEM C3A C4A double 1.410 0.020 1.410 0.020 -HEM CMA C3A single 1.507 0.020 1.507 0.020 -HEM C4A NA single 1.377 0.020 1.377 0.020 -HEM HMA CMA single 1.089 0.010 0.989 0.005 -HEM HMAA CMA single 1.089 0.010 0.989 0.005 -HEM HMAB CMA single 1.089 0.010 0.989 0.005 -HEM CBA CAA single 1.530 0.020 1.530 0.020 -HEM HAA CAA single 1.089 0.010 0.989 0.005 -HEM HAAA CAA single 1.089 0.010 0.989 0.005 -HEM CGA CBA single 1.506 0.020 1.506 0.020 -HEM HBA CBA single 1.089 0.010 0.989 0.005 -HEM HBAA CBA single 1.089 0.010 0.989 0.005 -HEM O1A CGA deloc 1.251 0.020 1.251 0.020 -HEM O2A CGA deloc 1.251 0.020 1.251 0.020 -HEM C1B C2B single 1.421 0.020 1.421 0.020 -HEM C1B NB single 1.334 0.020 1.334 0.020 -HEM C2B C3B double 1.365 0.020 1.365 0.020 -HEM CMB C2B single 1.507 0.020 1.507 0.020 -HEM C3B C4B single 1.482 0.020 1.482 0.020 -HEM CAB C3B single 1.474 0.020 1.474 0.020 -HEM C4B NB double 1.335 0.020 1.335 0.020 -HEM HMB CMB single 1.089 0.010 0.989 0.005 -HEM HMBA CMB single 1.089 0.010 0.989 0.005 -HEM HMBB CMB single 1.089 0.010 0.989 0.005 -HEM CBB CAB double 1.330 0.020 1.330 0.020 -HEM HAB CAB single 1.082 0.013 0.975 0.010 -HEM HBB CBB single 1.082 0.013 0.975 0.010 -HEM HBBA CBB single 1.082 0.013 0.975 0.010 -HEM C1C C2C single 1.404 0.020 1.404 0.020 -HEM C1C NC single 1.377 0.020 1.377 0.020 -HEM C2C C3C double 1.384 0.020 1.384 0.020 -HEM CMC C2C single 1.508 0.020 1.508 0.020 -HEM C3C C4C single 1.421 0.020 1.421 0.020 -HEM CAC C3C single 1.474 0.020 1.474 0.020 -HEM C4C NC single 1.377 0.020 1.377 0.020 -HEM HMC CMC single 1.089 0.010 0.989 0.005 -HEM HMCA CMC single 1.089 0.010 0.989 0.005 -HEM HMCB CMC single 1.089 0.010 0.989 0.005 -HEM CBC CAC double 1.329 0.020 1.329 0.020 -HEM HAC CAC single 1.082 0.013 0.975 0.010 -HEM HBC CBC single 1.082 0.013 0.975 0.010 -HEM HBCA CBC single 1.082 0.013 0.975 0.010 -HEM C1D C2D single 1.469 0.020 1.469 0.020 -HEM C1D ND double 1.333 0.020 1.333 0.020 -HEM C2D C3D double 1.352 0.020 1.352 0.020 -HEM CMD C2D single 1.507 0.020 1.507 0.020 -HEM C4D C3D single 1.469 0.020 1.469 0.020 -HEM C3D CAD single 1.506 0.020 1.506 0.020 -HEM ND C4D single 1.335 0.020 1.335 0.020 -HEM HMD CMD single 1.089 0.010 0.989 0.005 -HEM HMDA CMD single 1.089 0.010 0.989 0.005 -HEM HMDB CMD single 1.089 0.010 0.989 0.005 -HEM CAD CBD single 1.529 0.020 1.529 0.020 -HEM HAD CAD single 1.089 0.010 0.989 0.005 -HEM HADA CAD single 1.089 0.010 0.989 0.005 -HEM CBD CGD single 1.507 0.020 1.507 0.020 -HEM HBD CBD single 1.089 0.010 0.989 0.005 -HEM HBDA CBD single 1.089 0.010 0.989 0.005 -HEM O1D CGD deloc 1.251 0.020 1.251 0.020 -HEM CGD O2D deloc 1.251 0.020 1.251 0.020 -HEM NA FE single 1.977 0.020 1.977 0.020 -HEM NB FE single 2.093 0.020 2.093 0.020 -HEM NC FE single 2.088 0.020 2.088 0.020 -HEM FE ND single 1.845 0.020 1.845 0.020 +HEM FE NA SINGLE n 2.04 0.09 2.04 0.09 +HEM FE NB SINGLE n 2.04 0.09 2.04 0.09 +HEM FE NC SINGLE n 2.04 0.09 2.04 0.09 +HEM FE ND SINGLE n 2.04 0.09 2.04 0.09 +HEM CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +HEM CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +HEM CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +HEM CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 +HEM CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +HEM CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +HEM CHD C4C SINGLE n 1.407 0.0200 1.407 0.0200 +HEM CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +HEM C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +HEM C1A NA SINGLE y 1.350 0.0200 1.350 0.0200 +HEM C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +HEM C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +HEM C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +HEM C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +HEM C4A NA SINGLE y 1.350 0.0200 1.350 0.0200 +HEM CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +HEM CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +HEM CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +HEM CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +HEM C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +HEM C1B NB DOUBLE y 1.350 0.0200 1.350 0.0200 +HEM C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 +HEM C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +HEM C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +HEM C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +HEM C4B NB SINGLE y 1.388 0.0142 1.388 0.0142 +HEM CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +HEM C1C C2C DOUBLE y 1.379 0.0175 1.379 0.0175 +HEM C1C NC SINGLE y 1.350 0.0200 1.350 0.0200 +HEM C2C C3C SINGLE y 1.401 0.0200 1.401 0.0200 +HEM C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +HEM C3C C4C DOUBLE y 1.388 0.0111 1.388 0.0111 +HEM C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +HEM C4C NC SINGLE y 1.388 0.0142 1.388 0.0142 +HEM CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +HEM C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +HEM C1D ND SINGLE y 1.350 0.0200 1.350 0.0200 +HEM C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +HEM C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +HEM C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +HEM C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +HEM C4D ND DOUBLE y 1.350 0.0200 1.350 0.0200 +HEM CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +HEM CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +HEM CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +HEM CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +HEM CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +HEM CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +HEM CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +HEM CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +HEM CMA HMA SINGLE n 1.092 0.0100 0.971 0.0135 +HEM CMA HMAA SINGLE n 1.092 0.0100 0.971 0.0135 +HEM CMA HMAB SINGLE n 1.092 0.0100 0.971 0.0135 +HEM CAA HAA SINGLE n 1.092 0.0100 0.983 0.0149 +HEM CAA HAAA SINGLE n 1.092 0.0100 0.983 0.0149 +HEM CBA HBA SINGLE n 1.092 0.0100 0.985 0.0125 +HEM CBA HBAA SINGLE n 1.092 0.0100 0.985 0.0125 +HEM CMB HMB SINGLE n 1.092 0.0100 0.971 0.0135 +HEM CMB HMBA SINGLE n 1.092 0.0100 0.971 0.0135 +HEM CMB HMBB SINGLE n 1.092 0.0100 0.971 0.0135 +HEM CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +HEM CBB HBB SINGLE n 1.085 0.0150 0.943 0.0100 +HEM CBB HBBA SINGLE n 1.085 0.0150 0.943 0.0100 +HEM CMC HMC SINGLE n 1.092 0.0100 0.971 0.0135 +HEM CMC HMCA SINGLE n 1.092 0.0100 0.971 0.0135 +HEM CMC HMCB SINGLE n 1.092 0.0100 0.971 0.0135 +HEM CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +HEM CBC HBC SINGLE n 1.085 0.0150 0.943 0.0100 +HEM CBC HBCA SINGLE n 1.085 0.0150 0.943 0.0100 +HEM CMD HMD SINGLE n 1.092 0.0100 0.971 0.0135 +HEM CMD HMDA SINGLE n 1.092 0.0100 0.971 0.0135 +HEM CMD HMDB SINGLE n 1.092 0.0100 0.971 0.0135 +HEM CAD HAD SINGLE n 1.092 0.0100 0.983 0.0149 +HEM CAD HADA SINGLE n 1.092 0.0100 0.983 0.0149 +HEM CBD HBD SINGLE n 1.092 0.0100 0.985 0.0125 +HEM CBD HBDA SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -278,150 +357,150 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HEM O2D CGD O1D 119.993 3.000 -HEM O2D CGD CBD 120.034 3.000 -HEM O1D CGD CBD 119.974 3.000 -HEM CGD CBD HBD 109.465 3.000 -HEM CGD CBD HBDA 109.466 3.000 -HEM CGD CBD CAD 109.531 3.000 -HEM HBD CBD HBDA 109.417 3.000 -HEM HBD CBD CAD 109.492 3.000 -HEM HBDA CBD CAD 109.456 3.000 -HEM CBD CAD HAD 109.492 3.000 -HEM CBD CAD HADA 109.456 3.000 -HEM CBD CAD C3D 109.522 3.000 -HEM HAD CAD HADA 109.417 3.000 -HEM HAD CAD C3D 109.466 3.000 -HEM HADA CAD C3D 109.473 3.000 -HEM CAD C3D C2D 126.719 3.000 -HEM CAD C3D C4D 126.744 3.000 -HEM C2D C3D C4D 106.537 3.000 -HEM C3D C2D CMD 126.770 3.000 -HEM C3D C2D C1D 106.510 3.000 -HEM CMD C2D C1D 126.720 3.000 -HEM C2D CMD HMDB 109.432 3.000 -HEM C2D CMD HMDA 109.459 3.000 -HEM C2D CMD HMD 109.472 3.000 -HEM HMDB CMD HMDA 109.488 3.000 -HEM HMDB CMD HMD 109.476 3.000 -HEM HMDA CMD HMD 109.501 3.000 -HEM C3D C4D CHA 124.146 3.000 -HEM C3D C4D ND 108.293 3.000 -HEM CHA C4D ND 127.559 3.000 -HEM C4D CHA HHA 118.600 3.000 -HEM C4D CHA C1A 122.965 3.000 -HEM HHA CHA C1A 118.434 3.000 -HEM C4D ND C1D 110.113 3.000 -HEM C4D ND FE 123.339 3.000 -HEM C1D ND FE 126.410 3.000 -HEM ND C1D CHD 127.577 3.000 -HEM ND C1D C2D 108.347 3.000 -HEM CHD C1D C2D 124.075 3.000 -HEM C1D CHD HHD 118.440 3.000 -HEM C1D CHD C4C 123.038 3.000 -HEM HHD CHD C4C 118.522 3.000 -HEM ND FE NB 180.000 3.000 -HEM ND FE NC 90.000 3.000 -HEM ND FE NA 90.000 3.000 -HEM NB FE NC 90.000 3.000 -HEM NB FE NA 90.000 3.000 -HEM NC FE NA 180.000 3.000 -HEM FE NB C4B 125.519 3.000 -HEM FE NB C1B 123.947 3.000 -HEM C4B NB C1B 110.200 3.000 -HEM NB C4B C3B 107.128 3.000 -HEM NB C4B CHC 128.383 3.000 -HEM C3B C4B CHC 124.486 3.000 -HEM C4B C3B CAB 127.000 3.000 -HEM C4B C3B C2B 105.910 3.000 -HEM CAB C3B C2B 127.090 3.000 -HEM C3B CAB HAB 119.995 3.000 -HEM C3B CAB CBB 119.956 3.000 -HEM HAB CAB CBB 120.048 3.000 -HEM CAB CBB HBBA 120.022 3.000 -HEM CAB CBB HBB 119.964 3.000 -HEM HBBA CBB HBB 120.014 3.000 -HEM C3B C2B CMB 126.459 3.000 -HEM C3B C2B C1B 107.047 3.000 -HEM CMB C2B C1B 126.495 3.000 -HEM C2B CMB HMBB 109.484 3.000 -HEM C2B CMB HMBA 109.511 3.000 -HEM C2B CMB HMB 109.496 3.000 -HEM HMBB CMB HMBA 109.436 3.000 -HEM HMBB CMB HMB 109.435 3.000 -HEM HMBA CMB HMB 109.467 3.000 -HEM NB C1B CHB 127.159 3.000 -HEM NB C1B C2B 109.508 3.000 -HEM CHB C1B C2B 123.333 3.000 -HEM C1B CHB HHB 118.453 3.000 -HEM C1B CHB C4A 123.063 3.000 -HEM HHB CHB C4A 118.484 3.000 -HEM FE NC C4C 117.466 3.000 -HEM FE NC C1C 132.619 3.000 -HEM C4C NC C1C 108.728 3.000 -HEM NC C4C C3C 107.680 3.000 -HEM NC C4C CHD 128.089 3.000 -HEM C3C C4C CHD 124.229 3.000 -HEM C4C C3C CAC 126.325 3.000 -HEM C4C C3C C2C 107.407 3.000 -HEM CAC C3C C2C 126.268 3.000 -HEM C3C CAC HAC 119.957 3.000 -HEM C3C CAC CBC 120.052 3.000 -HEM HAC CAC CBC 119.991 3.000 -HEM CAC CBC HBCA 120.012 3.000 -HEM CAC CBC HBC 119.973 3.000 -HEM HBCA CBC HBC 120.015 3.000 -HEM C3C C2C CMC 126.168 3.000 -HEM C3C C2C C1C 107.766 3.000 -HEM CMC C2C C1C 126.066 3.000 -HEM C2C CMC HMCB 109.464 3.000 -HEM C2C CMC HMCA 109.380 3.000 -HEM C2C CMC HMC 109.474 3.000 -HEM HMCB CMC HMCA 109.450 3.000 -HEM HMCB CMC HMC 109.560 3.000 -HEM HMCA CMC HMC 109.500 3.000 -HEM NC C1C CHC 127.891 3.000 -HEM NC C1C C2C 108.300 3.000 -HEM CHC C1C C2C 123.808 3.000 -HEM C1C CHC HHC 118.347 3.000 -HEM C1C CHC C4B 123.097 3.000 -HEM HHC CHC C4B 118.556 3.000 -HEM FE NA C1A 117.405 3.000 -HEM FE NA C4A 133.038 3.000 -HEM C1A NA C4A 108.228 3.000 -HEM NA C1A CHA 127.931 3.000 -HEM NA C1A C2A 107.863 3.000 -HEM CHA C1A C2A 124.204 3.000 -HEM NA C4A C3A 107.747 3.000 -HEM NA C4A CHB 128.272 3.000 -HEM C3A C4A CHB 123.980 3.000 -HEM C4A C3A CMA 125.982 3.000 -HEM C4A C3A C2A 108.075 3.000 -HEM CMA C3A C2A 125.943 3.000 -HEM C3A CMA HMAB 109.504 3.000 -HEM C3A CMA HMAA 109.490 3.000 -HEM C3A CMA HMA 109.468 3.000 -HEM HMAB CMA HMAA 109.448 3.000 -HEM HMAB CMA HMA 109.472 3.000 -HEM HMAA CMA HMA 109.444 3.000 -HEM C3A C2A CAA 126.015 3.000 -HEM C3A C2A C1A 107.985 3.000 -HEM CAA C2A C1A 126.000 3.000 -HEM C2A CAA HAA 109.478 3.000 -HEM C2A CAA HAAA 109.490 3.000 -HEM C2A CAA CBA 109.463 3.000 -HEM HAA CAA HAAA 109.490 3.000 -HEM HAA CAA CBA 109.476 3.000 -HEM HAAA CAA CBA 109.430 3.000 -HEM CAA CBA HBA 109.437 3.000 -HEM CAA CBA HBAA 109.442 3.000 -HEM CAA CBA CGA 109.501 3.000 -HEM HBA CBA HBAA 109.446 3.000 -HEM HBA CBA CGA 109.508 3.000 -HEM HBAA CBA CGA 109.494 3.000 -HEM CBA CGA O1A 120.005 3.000 -HEM CBA CGA O2A 120.021 3.000 -HEM O1A CGA O2A 119.973 3.000 +HEM FE NA C1A 127.3755 5.0 +HEM FE NA C4A 127.3755 5.0 +HEM FE NB C1B 127.1020 5.0 +HEM FE NB C4B 127.1020 5.0 +HEM FE NC C1C 127.1020 5.0 +HEM FE NC C4C 127.1020 5.0 +HEM FE ND C1D 127.3755 5.0 +HEM FE ND C4D 127.3755 5.0 +HEM C1A CHA C4D 124.237 3.00 +HEM C1A CHA HHA 117.882 3.00 +HEM C4D CHA HHA 117.882 3.00 +HEM C4A CHB C1B 124.237 3.00 +HEM C4A CHB HHB 117.882 3.00 +HEM C1B CHB HHB 117.882 3.00 +HEM C4B CHC C1C 124.237 3.00 +HEM C4B CHC HHC 117.882 3.00 +HEM C1C CHC HHC 117.882 3.00 +HEM C4C CHD C1D 124.237 3.00 +HEM C4C CHD HHD 117.882 3.00 +HEM C1D CHD HHD 117.882 3.00 +HEM CHA C1A C2A 128.506 3.00 +HEM CHA C1A NA 122.751 3.00 +HEM C2A C1A NA 108.743 1.50 +HEM C1A C2A C3A 108.632 3.00 +HEM C1A C2A CAA 125.377 3.00 +HEM C3A C2A CAA 125.990 1.50 +HEM C2A C3A C4A 108.632 3.00 +HEM C2A C3A CMA 124.744 3.00 +HEM C4A C3A CMA 126.624 1.50 +HEM CHB C4A C3A 128.506 3.00 +HEM CHB C4A NA 122.751 3.00 +HEM C3A C4A NA 108.743 1.50 +HEM C3A CMA HMA 109.572 1.50 +HEM C3A CMA HMAA 109.572 1.50 +HEM C3A CMA HMAB 109.572 1.50 +HEM HMA CMA HMAA 109.322 1.87 +HEM HMA CMA HMAB 109.322 1.87 +HEM HMAA CMA HMAB 109.322 1.87 +HEM C2A CAA CBA 113.932 3.00 +HEM C2A CAA HAA 109.001 1.50 +HEM C2A CAA HAAA 109.001 1.50 +HEM CBA CAA HAA 108.631 1.50 +HEM CBA CAA HAAA 108.631 1.50 +HEM HAA CAA HAAA 107.419 2.31 +HEM CAA CBA CGA 114.716 3.00 +HEM CAA CBA HBA 108.790 1.50 +HEM CAA CBA HBAA 108.790 1.50 +HEM CGA CBA HBA 108.586 1.50 +HEM CGA CBA HBAA 108.586 1.50 +HEM HBA CBA HBAA 107.505 1.50 +HEM CBA CGA O1A 117.968 3.00 +HEM CBA CGA O2A 117.968 3.00 +HEM O1A CGA O2A 124.063 1.82 +HEM CHB C1B C2B 128.232 3.00 +HEM CHB C1B NB 122.477 3.00 +HEM C2B C1B NB 109.291 1.50 +HEM C1B C2B C3B 108.186 3.00 +HEM C1B C2B CMB 126.778 1.50 +HEM C3B C2B CMB 125.036 3.00 +HEM C2B C3B C4B 107.432 3.00 +HEM C2B C3B CAB 125.770 3.00 +HEM C4B C3B CAB 126.798 3.00 +HEM CHC C4B C3B 128.949 3.00 +HEM CHC C4B NB 121.757 3.00 +HEM C3B C4B NB 109.294 2.29 +HEM C2B CMB HMB 109.572 1.50 +HEM C2B CMB HMBA 109.572 1.50 +HEM C2B CMB HMBB 109.572 1.50 +HEM HMB CMB HMBA 109.322 1.87 +HEM HMB CMB HMBB 109.322 1.87 +HEM HMBA CMB HMBB 109.322 1.87 +HEM C3B CAB CBB 127.109 3.00 +HEM C3B CAB HAB 116.019 1.61 +HEM CBB CAB HAB 116.872 2.59 +HEM CAB CBB HBB 119.970 1.50 +HEM CAB CBB HBBA 119.970 1.50 +HEM HBB CBB HBBA 120.061 1.50 +HEM CHC C1C C2C 128.232 3.00 +HEM CHC C1C NC 122.477 3.00 +HEM C2C C1C NC 109.291 1.50 +HEM C1C C2C C3C 108.186 3.00 +HEM C1C C2C CMC 126.778 1.50 +HEM C3C C2C CMC 125.036 3.00 +HEM C2C C3C C4C 107.432 3.00 +HEM C2C C3C CAC 125.770 3.00 +HEM C4C C3C CAC 126.798 3.00 +HEM CHD C4C C3C 128.949 3.00 +HEM CHD C4C NC 121.757 3.00 +HEM C3C C4C NC 109.294 2.29 +HEM C2C CMC HMC 109.572 1.50 +HEM C2C CMC HMCA 109.572 1.50 +HEM C2C CMC HMCB 109.572 1.50 +HEM HMC CMC HMCA 109.322 1.87 +HEM HMC CMC HMCB 109.322 1.87 +HEM HMCA CMC HMCB 109.322 1.87 +HEM C3C CAC CBC 127.109 3.00 +HEM C3C CAC HAC 116.019 1.61 +HEM CBC CAC HAC 116.872 2.59 +HEM CAC CBC HBC 119.970 1.50 +HEM CAC CBC HBCA 119.970 1.50 +HEM HBC CBC HBCA 120.061 1.50 +HEM CHD C1D C2D 128.506 3.00 +HEM CHD C1D ND 122.751 3.00 +HEM C2D C1D ND 108.743 1.50 +HEM C1D C2D C3D 108.632 3.00 +HEM C1D C2D CMD 126.624 1.50 +HEM C3D C2D CMD 124.744 3.00 +HEM C2D C3D C4D 108.632 3.00 +HEM C2D C3D CAD 125.990 1.50 +HEM C4D C3D CAD 125.377 3.00 +HEM CHA C4D C3D 128.506 3.00 +HEM CHA C4D ND 122.751 3.00 +HEM C3D C4D ND 108.743 1.50 +HEM C2D CMD HMD 109.572 1.50 +HEM C2D CMD HMDA 109.572 1.50 +HEM C2D CMD HMDB 109.572 1.50 +HEM HMD CMD HMDA 109.322 1.87 +HEM HMD CMD HMDB 109.322 1.87 +HEM HMDA CMD HMDB 109.322 1.87 +HEM C3D CAD CBD 113.932 3.00 +HEM C3D CAD HAD 109.001 1.50 +HEM C3D CAD HADA 109.001 1.50 +HEM CBD CAD HAD 108.631 1.50 +HEM CBD CAD HADA 108.631 1.50 +HEM HAD CAD HADA 107.419 2.31 +HEM CAD CBD CGD 114.716 3.00 +HEM CAD CBD HBD 108.790 1.50 +HEM CAD CBD HBDA 108.790 1.50 +HEM CGD CBD HBD 108.586 1.50 +HEM CGD CBD HBDA 108.586 1.50 +HEM HBD CBD HBDA 107.505 1.50 +HEM CBD CGD O1D 117.968 3.00 +HEM CBD CGD O2D 117.968 3.00 +HEM O1D CGD O2D 124.063 1.82 +HEM C1A NA C4A 105.249 3.00 +HEM C1B NB C4B 105.796 3.00 +HEM C1C NC C4C 105.796 3.00 +HEM C1D ND C4D 105.249 3.00 +HEM NA FE ND 89.77 6.92 +HEM NA FE NB 89.77 6.92 +HEM NA FE NC 172.48 12.51 +HEM ND FE NB 172.48 12.51 +HEM ND FE NC 89.77 6.92 +HEM NB FE NC 89.77 6.92 loop_ _chem_comp_tor.comp_id @@ -433,154 +512,180 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HEM var_1 O2D CGD CBD CAD -179.966 20.000 3 -HEM var_2 CGD CBD CAD C3D 179.972 20.000 3 -HEM var_3 CBD CAD C3D C4D -85.027 20.000 2 -HEM CONST_1 CAD C3D C2D CMD -0.082 0.000 0 -HEM var_4 C3D C2D CMD HMD 180.000 20.000 3 -HEM CONST_2 CAD C3D C4D ND -177.254 0.000 0 -HEM var_5 C3D C4D CHA C1A -172.958 20.000 3 -HEM var_6 C4D CHA C1A NA 2.348 20.000 3 -HEM CONST_3 C3D C4D ND FE 179.499 0.000 0 -HEM CONST_4 C4D ND C1D CHD -175.177 0.000 0 -HEM CONST_5 ND C1D C2D C3D -2.596 0.000 0 -HEM var_7 ND C1D CHD C4C -8.707 20.000 3 -HEM var_8 C1D CHD C4C NC -1.304 20.000 3 -HEM var_9 C4D ND FE NA -9.463 20.000 3 -HEM var_10 ND FE NB C1B 102.711 20.000 3 -HEM CONST_6 FE NB C4B C3B -178.015 0.000 0 -HEM CONST_7 NB C4B C3B C2B 2.553 0.000 0 -HEM var_11 C4B C3B CAB CBB -130.825 20.000 3 -HEM CONST_8 C3B CAB CBB HBB -173.983 0.000 0 -HEM CONST_9 C4B C3B C2B CMB -179.794 0.000 0 -HEM var_12 C3B C2B CMB HMB 179.952 20.000 3 -HEM CONST_10 FE NB C1B CHB -1.402 0.000 0 -HEM CONST_11 NB C1B C2B C3B -2.914 0.000 0 -HEM var_13 NB C1B CHB C4A -5.172 20.000 3 -HEM var_14 C1B CHB C4A NA -1.598 20.000 3 -HEM var_15 ND FE NC C1C 177.399 20.000 3 -HEM CONST_12 FE NC C4C C3C -165.550 0.000 0 -HEM CONST_13 NC C4C C3C C2C -2.684 0.000 0 -HEM var_16 C4C C3C CAC CBC -124.017 20.000 3 -HEM CONST_14 C3C CAC CBC HBC -4.518 0.000 0 -HEM CONST_15 C4C C3C C2C CMC -179.113 0.000 0 -HEM var_17 C3C C2C CMC HMC 179.972 20.000 3 -HEM var_18 FE NC C1C CHC -16.604 20.000 3 -HEM CONST_16 NC C1C C2C C3C 1.394 0.000 0 -HEM var_19 NC C1C CHC C4B 3.463 20.000 3 -HEM var_20 C1C CHC C4B NB 3.506 20.000 3 -HEM var_21 ND FE NA C4A -178.700 20.000 3 -HEM var_22 FE NA C1A CHA -15.092 20.000 3 -HEM CONST_17 NA C1A C2A C3A 1.946 0.000 0 -HEM CONST_18 FE NA C4A C3A -162.893 0.000 0 -HEM CONST_19 NA C4A C3A C2A -1.949 0.000 0 -HEM var_23 C4A C3A CMA HMA -89.978 20.000 3 -HEM CONST_20 C4A C3A C2A CAA -179.929 0.000 0 -HEM var_24 C3A C2A CAA CBA -90.044 20.000 2 -HEM var_25 C2A CAA CBA CGA 180.000 20.000 3 -HEM var_26 CAA CBA CGA O2A 179.980 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -HEM chir_03 FE . . NB cross5 NA ND . . . +HEM sp2_sp2_1 C3D C4D CHA C1A 180.000 5.0 2 +HEM sp2_sp2_2 C2A C1A CHA C4D 180.000 5.0 2 +HEM sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +HEM const_0 CHB C1B C2B CMB 0.000 0.0 1 +HEM const_1 CHB C1B NB C4B 180.000 0.0 1 +HEM const_2 CMB C2B C3B CAB 0.000 0.0 1 +HEM sp2_sp3_2 C1B C2B CMB HMB 150.000 20.0 6 +HEM const_3 CAB C3B C4B CHC 0.000 0.0 1 +HEM sp2_sp2_3 C2B C3B CAB CBB 180.000 5.0 2 +HEM const_4 CHC C4B NB C1B 180.000 0.0 1 +HEM sp2_sp2_4 C3B CAB CBB HBB 180.000 5.0 2 +HEM sp2_sp2_5 C2B C1B CHB C4A 180.000 5.0 2 +HEM sp2_sp2_6 C3A C4A CHB C1B 180.000 5.0 2 +HEM const_5 CHC C1C C2C CMC 0.000 0.0 1 +HEM const_6 CHC C1C NC C4C 180.000 0.0 1 +HEM const_7 CMC C2C C3C CAC 0.000 0.0 1 +HEM sp2_sp3_3 C1C C2C CMC HMC 150.000 20.0 6 +HEM const_8 CAC C3C C4C CHD 0.000 0.0 1 +HEM sp2_sp2_7 C2C C3C CAC CBC 180.000 5.0 2 +HEM const_9 CHD C4C NC C1C 180.000 0.0 1 +HEM sp2_sp2_8 C3C CAC CBC HBC 180.000 5.0 2 +HEM const_10 CHD C1D C2D CMD 0.000 0.0 1 +HEM const_11 CHD C1D ND C4D 180.000 0.0 1 +HEM const_12 CMD C2D C3D CAD 0.000 0.0 1 +HEM sp2_sp3_4 C1D C2D CMD HMD 150.000 20.0 6 +HEM sp2_sp2_9 C3B C4B CHC C1C 180.000 5.0 2 +HEM sp2_sp2_10 C2C C1C CHC C4B 180.000 5.0 2 +HEM const_13 CAD C3D C4D CHA 0.000 0.0 1 +HEM sp2_sp3_5 C2D C3D CAD CBD -90.000 20.0 6 +HEM const_14 CHA C4D ND C1D 180.000 0.0 1 +HEM sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 +HEM sp2_sp3_6 O1D CGD CBD CAD 120.000 20.0 6 +HEM sp2_sp2_11 C3C C4C CHD C1D 180.000 5.0 2 +HEM sp2_sp2_12 C2D C1D CHD C4C 180.000 5.0 2 +HEM const_15 CHA C1A NA C4A 180.000 0.0 1 +HEM const_16 CHA C1A C2A CAA 0.000 0.0 1 +HEM const_17 CAA C2A C3A CMA 0.000 0.0 1 +HEM sp2_sp3_7 C1A C2A CAA CBA -90.000 20.0 6 +HEM const_18 CMA C3A C4A CHB 0.000 0.0 1 +HEM sp2_sp3_8 C2A C3A CMA HMA 150.000 20.0 6 +HEM const_19 CHB C4A NA C1A 180.000 0.0 1 +HEM sp3_sp3_2 C2A CAA CBA CGA 180.000 10.0 3 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HEM plan-1 CHA 0.020 -HEM plan-1 C1A 0.020 -HEM plan-1 C4D 0.020 -HEM plan-1 HHA 0.020 -HEM plan-2 CHB 0.020 -HEM plan-2 C4A 0.020 -HEM plan-2 C1B 0.020 -HEM plan-2 HHB 0.020 -HEM plan-3 CHC 0.020 -HEM plan-3 C4B 0.020 -HEM plan-3 C1C 0.020 -HEM plan-3 HHC 0.020 -HEM plan-4 CHD 0.020 -HEM plan-4 C4C 0.020 -HEM plan-4 C1D 0.020 -HEM plan-4 HHD 0.020 -HEM plan-5 C1A 0.020 -HEM plan-5 CHA 0.020 -HEM plan-5 C2A 0.020 -HEM plan-5 NA 0.020 -HEM plan-5 C3A 0.020 -HEM plan-5 C4A 0.020 -HEM plan-5 CAA 0.020 -HEM plan-5 CMA 0.020 -HEM plan-5 CHB 0.020 -HEM plan-5 HHA 0.020 -HEM plan-5 HHB 0.020 -HEM plan-6 CGA 0.020 -HEM plan-6 CBA 0.020 -HEM plan-6 O1A 0.020 -HEM plan-6 O2A 0.020 -HEM plan-7 C1B 0.020 -HEM plan-7 CHB 0.020 -HEM plan-7 C2B 0.020 -HEM plan-7 NB 0.020 -HEM plan-7 C3B 0.020 -HEM plan-7 C4B 0.020 -HEM plan-7 CMB 0.020 -HEM plan-7 CAB 0.020 -HEM plan-7 CHC 0.020 -HEM plan-7 FE 0.020 -HEM plan-7 HHB 0.020 -HEM plan-7 HAB 0.020 -HEM plan-7 HHC 0.020 -HEM plan-8 CAB 0.020 -HEM plan-8 C3B 0.020 -HEM plan-8 CBB 0.020 -HEM plan-8 HAB 0.020 -HEM plan-8 HBB 0.020 -HEM plan-8 HBBA 0.020 -HEM plan-9 C1C 0.020 -HEM plan-9 CHC 0.020 -HEM plan-9 C2C 0.020 -HEM plan-9 NC 0.020 -HEM plan-9 C3C 0.020 -HEM plan-9 C4C 0.020 -HEM plan-9 CMC 0.020 -HEM plan-9 CAC 0.020 -HEM plan-9 CHD 0.020 -HEM plan-9 HHC 0.020 -HEM plan-9 HAC 0.020 -HEM plan-9 HHD 0.020 -HEM plan-10 CAC 0.020 -HEM plan-10 C3C 0.020 -HEM plan-10 CBC 0.020 -HEM plan-10 HAC 0.020 -HEM plan-10 HBC 0.020 -HEM plan-10 HBCA 0.020 -HEM plan-11 C1D 0.020 -HEM plan-11 CHD 0.020 -HEM plan-11 C2D 0.020 -HEM plan-11 ND 0.020 -HEM plan-11 C3D 0.020 -HEM plan-11 C4D 0.020 -HEM plan-11 CMD 0.020 -HEM plan-11 CAD 0.020 -HEM plan-11 CHA 0.020 -HEM plan-11 FE 0.020 -HEM plan-11 HHD 0.020 -HEM plan-11 HHA 0.020 -HEM plan-12 CGD 0.020 -HEM plan-12 CBD 0.020 -HEM plan-12 O1D 0.020 -HEM plan-12 O2D 0.020 +HEM plan-15 FE 0.060 +HEM plan-15 NA 0.060 +HEM plan-15 C1A 0.060 +HEM plan-15 C4A 0.060 +HEM plan-16 FE 0.060 +HEM plan-16 NB 0.060 +HEM plan-16 C1B 0.060 +HEM plan-16 C4B 0.060 +HEM plan-17 FE 0.060 +HEM plan-17 NC 0.060 +HEM plan-17 C1C 0.060 +HEM plan-17 C4C 0.060 +HEM plan-18 FE 0.060 +HEM plan-18 ND 0.060 +HEM plan-18 C1D 0.060 +HEM plan-18 C4D 0.060 +HEM plan-1 C1B 0.020 +HEM plan-1 C2B 0.020 +HEM plan-1 C3B 0.020 +HEM plan-1 C4B 0.020 +HEM plan-1 CAB 0.020 +HEM plan-1 CHB 0.020 +HEM plan-1 CHC 0.020 +HEM plan-1 CMB 0.020 +HEM plan-1 NB 0.020 +HEM plan-2 C1C 0.020 +HEM plan-2 C2C 0.020 +HEM plan-2 C3C 0.020 +HEM plan-2 C4C 0.020 +HEM plan-2 CAC 0.020 +HEM plan-2 CHC 0.020 +HEM plan-2 CHD 0.020 +HEM plan-2 CMC 0.020 +HEM plan-2 NC 0.020 +HEM plan-3 C1D 0.020 +HEM plan-3 C2D 0.020 +HEM plan-3 C3D 0.020 +HEM plan-3 C4D 0.020 +HEM plan-3 CAD 0.020 +HEM plan-3 CHA 0.020 +HEM plan-3 CHD 0.020 +HEM plan-3 CMD 0.020 +HEM plan-3 ND 0.020 +HEM plan-4 C1A 0.020 +HEM plan-4 C2A 0.020 +HEM plan-4 C3A 0.020 +HEM plan-4 C4A 0.020 +HEM plan-4 CAA 0.020 +HEM plan-4 CHA 0.020 +HEM plan-4 CHB 0.020 +HEM plan-4 CMA 0.020 +HEM plan-4 NA 0.020 +HEM plan-5 C1A 0.020 +HEM plan-5 C4D 0.020 +HEM plan-5 CHA 0.020 +HEM plan-5 HHA 0.020 +HEM plan-6 C1B 0.020 +HEM plan-6 C4A 0.020 +HEM plan-6 CHB 0.020 +HEM plan-6 HHB 0.020 +HEM plan-7 C1C 0.020 +HEM plan-7 C4B 0.020 +HEM plan-7 CHC 0.020 +HEM plan-7 HHC 0.020 +HEM plan-8 C1D 0.020 +HEM plan-8 C4C 0.020 +HEM plan-8 CHD 0.020 +HEM plan-8 HHD 0.020 +HEM plan-9 CBA 0.020 +HEM plan-9 CGA 0.020 +HEM plan-9 O1A 0.020 +HEM plan-9 O2A 0.020 +HEM plan-10 C3B 0.020 +HEM plan-10 CAB 0.020 +HEM plan-10 CBB 0.020 +HEM plan-10 HAB 0.020 +HEM plan-11 CAB 0.020 +HEM plan-11 CBB 0.020 +HEM plan-11 HBB 0.020 +HEM plan-11 HBBA 0.020 +HEM plan-12 C3C 0.020 +HEM plan-12 CAC 0.020 +HEM plan-12 CBC 0.020 +HEM plan-12 HAC 0.020 +HEM plan-13 CAC 0.020 +HEM plan-13 CBC 0.020 +HEM plan-13 HBC 0.020 +HEM plan-13 HBCA 0.020 +HEM plan-14 CBD 0.020 +HEM plan-14 CGD 0.020 +HEM plan-14 O1D 0.020 +HEM plan-14 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HEM ring-1 C1B YES +HEM ring-1 C2B YES +HEM ring-1 C3B YES +HEM ring-1 C4B YES +HEM ring-1 NB YES +HEM ring-2 C1C YES +HEM ring-2 C2C YES +HEM ring-2 C3C YES +HEM ring-2 C4C YES +HEM ring-2 NC YES +HEM ring-3 C1D YES +HEM ring-3 C2D YES +HEM ring-3 C3D YES +HEM ring-3 C4D YES +HEM ring-3 ND YES +HEM ring-4 C1A YES +HEM ring-4 C2A YES +HEM ring-4 C3A YES +HEM ring-4 C4A YES +HEM ring-4 NA YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HEM acedrg 311 'dictionary generator' +HEM 'acedrg_database' 12 'data source' +HEM rdkit 2019.09.1 'Chemoinformatics tool' +HEM servalcat 0.4.93 'optimization tool' +HEM metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HEO.cif b/h/HEO.cif index 41b0952c6..6223a9b94 100644 --- a/h/HEO.cif +++ b/h/HEO.cif @@ -7,133 +7,134 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HEO HEO 'HEME O ' NON-POLYMER 115 59 . +HEO HEO "HEME O" NON-POLYMER 114 58 . data_comp_HEO loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HEO O2D O OC -0.500 46.087 288.828 204.774 -HEO CGD C C 0.000 45.025 289.480 204.668 -HEO O1D O OC -0.500 44.198 289.310 203.745 -HEO CBD C CH2 0.000 44.701 290.500 205.731 -HEO HBD1 H H 0.000 44.351 291.417 205.253 -HEO HBD2 H H 0.000 45.602 290.713 206.309 -HEO CAD C CH2 0.000 43.639 289.974 206.638 -HEO HAD1 H H 0.000 44.084 289.132 207.173 -HEO HAD2 H H 0.000 42.838 289.610 205.991 -HEO C3D C CR5 0.000 43.076 290.963 207.631 -HEO C2D C CR5 0.000 42.192 291.924 207.371 -HEO CMD C CH3 0.000 41.739 292.386 205.995 -HEO HMD3 H H 0.000 42.458 292.103 205.269 -HEO HMD2 H H 0.000 40.807 291.939 205.758 -HEO HMD1 H H 0.000 41.633 293.441 205.990 -HEO C1D C CR5 0.000 41.747 292.425 208.647 -HEO CHD C C1 0.000 40.852 293.431 208.777 -HEO HHD H H 0.000 40.428 293.853 207.882 -HEO C4D C CR5 0.000 43.210 290.901 209.057 -HEO CHA C C1 0.000 44.083 290.074 209.682 -HEO HHA H H 0.000 44.699 289.435 209.071 -HEO ND N NT 1.000 42.357 291.767 209.708 -HEO FE FE FE 0.000 41.886 291.796 211.631 -HEO NC N NT 0.000 40.920 293.490 211.211 -HEO C4C C CR5 0.000 40.458 293.939 209.975 -HEO C3C C CR5 0.000 39.601 295.094 210.093 -HEO CAC C C1 0.000 38.947 295.751 209.056 -HEO HAC H H 0.000 38.137 295.250 208.554 -HEO CBC C C2 0.000 39.287 296.982 208.659 -HEO HBC2 H H 0.000 40.096 297.508 209.145 -HEO HBC1 H H 0.000 38.755 297.460 207.849 -HEO C2C C CR5 0.000 39.535 295.375 211.413 -HEO CMC C CH3 0.000 38.740 296.488 212.078 -HEO HMC3 H H 0.000 39.291 297.393 212.037 -HEO HMC2 H H 0.000 37.816 296.617 211.574 -HEO HMC1 H H 0.000 38.554 296.237 213.091 -HEO C1C C CR5 0.000 40.348 294.383 212.092 -HEO CHC C C1 0.000 40.568 294.376 213.438 -HEO HHC H H 0.000 40.068 295.124 214.030 -HEO NA N NT 0.000 43.523 290.759 211.950 -HEO C4A C CR5 0.000 44.024 290.339 213.164 -HEO C3A C CR5 0.000 45.023 289.316 213.010 -HEO CMA C CH3 0.000 45.722 288.570 214.129 -HEO HA3 H H 0.000 46.653 289.032 214.336 -HEO HA2 H H 0.000 45.119 288.590 215.000 -HEO HA1 H H 0.000 45.886 287.564 213.838 -HEO C2A C CR5 0.000 45.156 289.109 211.684 -HEO CAA C CH2 0.000 46.059 288.084 211.001 -HEO HAA1 H H 0.000 46.786 287.744 211.742 -HEO HAA2 H H 0.000 46.580 288.597 210.190 -HEO CBA C CH2 0.000 45.294 286.873 210.437 -HEO HBA1 H H 0.000 44.261 287.185 210.267 -HEO HBA2 H H 0.000 45.316 286.087 211.195 -HEO CGA C C 0.000 45.887 286.344 209.136 -HEO O2A O OC -0.500 46.081 285.114 209.019 -HEO O1A O OC -0.500 46.149 287.156 208.221 -HEO C1A C CR5 0.000 44.231 290.000 211.037 -HEO NB N NT 1.000 42.077 292.472 213.467 -HEO C4B C CR5 0.000 41.376 293.490 214.087 -HEO C3B C CR5 0.000 41.605 293.479 215.506 -HEO C2B C CR5 0.000 42.448 292.477 215.784 -HEO CMB C CH3 0.000 42.927 292.024 217.165 -HEO HMB3 H H 0.000 42.652 292.744 217.894 -HEO HMB2 H H 0.000 42.484 291.092 217.410 -HEO HMB1 H H 0.000 43.983 291.918 217.161 -HEO C1B C CR5 0.000 42.763 291.876 214.511 -HEO CHB C C1 0.000 43.669 290.870 214.359 -HEO HHB H H 0.000 44.133 290.471 215.245 -HEO C11 C CH1 0.000 41.049 294.440 216.516 -HEO H11 H H 0.000 41.748 294.522 217.360 -HEO O11 O OH1 0.000 40.854 295.739 215.936 -HEO HO1 H H 0.000 40.810 296.403 216.638 -HEO C12 C CH2 0.000 39.694 293.978 217.032 -HEO H121 H H 0.000 39.835 293.055 217.598 -HEO H122 H H 0.000 39.045 293.782 216.176 -HEO C13 C CH2 0.000 39.054 295.030 217.925 -HEO H131 H H 0.000 38.857 295.922 217.327 -HEO H132 H H 0.000 39.752 295.278 218.727 -HEO C14 C C1 0.000 37.775 294.530 218.512 -HEO H14 H H 0.000 36.855 294.711 217.983 -HEO C15 C C 0.000 37.731 293.849 219.700 -HEO C26 C CH3 0.000 39.600 292.344 226.504 -HEO H263 H H 0.000 39.606 292.836 228.411 -HEO H262 H H 0.000 39.510 291.144 228.064 -HEO H261 H H 0.000 41.003 291.990 227.841 -HEO C16 C CH2 0.000 38.905 293.802 220.639 -HEO H161 H H 0.000 38.929 294.378 221.567 -HEO H162 H H 0.000 39.522 292.908 220.751 -HEO C17 C CH2 0.000 36.500 293.119 220.119 -HEO H171 H H 0.000 36.346 292.112 220.513 -HEO H172 H H 0.000 36.384 293.105 219.033 -HEO C18 C C1 0.000 35.473 294.068 220.730 -HEO H18 H H 0.000 34.884 294.793 220.193 -HEO C19 C C 0.000 35.426 293.816 222.207 -HEO C27 C CH3 0.000 39.026 290.254 225.142 -HEO H273 H H 0.000 39.965 290.102 226.552 -HEO H272 H H 0.000 39.150 288.730 225.887 -HEO H271 H H 0.000 40.504 289.416 225.059 -HEO C20 C CH2 0.000 36.226 294.485 223.094 -HEO H201 H H 0.000 36.758 293.680 223.605 -HEO H202 H H 0.000 35.509 294.939 223.781 -HEO C21 C CH2 0.000 37.201 295.516 222.638 -HEO H211 H H 0.000 37.020 296.585 222.772 -HEO H212 H H 0.000 38.277 295.329 222.621 -HEO C22 C C1 0.000 36.140 294.222 224.565 -HEO H22 H H 0.000 35.124 294.033 224.868 -HEO C23 C C 0.000 37.497 293.822 225.119 -HEO C25 C CH3 0.000 38.760 291.689 225.452 -HEO H253 H H 0.000 39.804 291.695 225.956 -HEO H252 H H 0.000 38.311 290.833 226.091 -HEO H251 H H 0.000 39.057 291.033 224.544 -HEO C24 C CH3 0.000 37.783 292.379 224.805 -HEO H243 H H 0.000 38.699 292.094 225.254 -HEO H242 H H 0.000 37.001 291.773 225.184 -HEO H241 H H 0.000 37.850 292.252 223.755 +HEO FE FE FE FE 2.00 42.178 292.190 211.698 +HEO CHA CHA C C1 0 43.952 290.038 209.726 +HEO CHB CHB C C1 0 43.760 290.945 214.457 +HEO CHC CHC C C1 0 40.508 294.415 213.649 +HEO CHD CHD C C1 0 40.707 293.506 208.891 +HEO NA NA N NRD5 -1 43.644 290.718 212.042 +HEO C1A C1A C CR5 0 44.230 289.939 211.100 +HEO C2A C2A C CR5 0 45.109 289.071 211.719 +HEO C3A C3A C CR5 0 45.056 289.327 213.063 +HEO C4A C4A C CR5 0 44.146 290.343 213.247 +HEO CMA CMA C CH3 0 45.843 288.613 214.134 +HEO CAA CAA C CH2 0 45.956 288.034 211.024 +HEO CBA CBA C CH2 0 45.244 286.716 210.722 +HEO CGA CGA C C 0 45.625 286.064 209.395 +HEO O1A O1A O O 0 45.040 286.454 208.362 +HEO O2A O2A O OC -1 46.501 285.175 209.409 +HEO NB NB N NRD5 1 42.141 292.623 213.771 +HEO C1B C1B C CR5 0 42.876 292.005 214.733 +HEO C2B C2B C CR5 0 42.619 292.595 215.950 +HEO C3B C3B C CR5 0 41.685 293.604 215.742 +HEO C4B C4B C CR5 0 41.394 293.587 214.367 +HEO CMB CMB C CH3 0 43.218 292.225 217.284 +HEO NC NC N NRD5 -1 40.806 293.742 211.334 +HEO C1C C1C C CR5 0 40.240 294.539 212.271 +HEO C2C C2C C CR5 0 39.398 295.465 211.652 +HEO C3C C3C C CR5 0 39.449 295.230 210.249 +HEO C4C C4C C CR5 0 40.316 294.147 210.097 +HEO CMC CMC C CH3 0 38.598 296.539 212.337 +HEO CAC CAC C C1 0 38.739 295.906 209.118 +HEO CBC CBC C C2 0 37.764 296.785 209.018 +HEO ND ND N NRD5 1 42.317 291.835 209.620 +HEO C1D C1D C CR5 0 41.611 292.459 208.642 +HEO C2D C2D C CR5 0 41.932 291.898 207.427 +HEO C3D C3D C CR5 0 42.846 290.909 207.662 +HEO C4D C4D C CR5 0 43.082 290.886 209.024 +HEO CMD CMD C CH3 0 41.378 292.282 206.078 +HEO CAD CAD C CH2 0 43.489 290.017 206.629 +HEO CBD CBD C CH2 0 44.812 290.546 206.082 +HEO CGD CGD C C 0 45.283 289.871 204.797 +HEO O1D O1D O O 0 44.798 290.267 203.716 +HEO O2D O2D O OC -1 46.129 288.956 204.891 +HEO C11 C11 C CH1 0 41.084 294.512 216.802 +HEO O11 O11 O OH1 0 41.115 295.870 216.329 +HEO C12 C12 C CH2 0 39.688 293.999 217.209 +HEO C13 C13 C CH2 0 38.825 294.848 218.154 +HEO C14 C14 C C1 0 39.376 295.228 219.505 +HEO C15 C15 C C 0 39.538 294.518 220.638 +HEO C16 C16 C CH2 0 39.370 293.007 220.707 +HEO C17 C17 C CH2 0 37.951 292.394 220.633 +HEO C18 C18 C C1 0 36.841 293.148 221.330 +HEO C19 C19 C C 0 36.058 292.829 222.380 +HEO C20 C20 C CH2 0 34.923 293.753 222.789 +HEO C21 C21 C CH2 0 35.317 295.100 223.433 +HEO C22 C22 C C1 0 36.199 294.993 224.652 +HEO C23 C23 C C 0 35.916 294.734 225.935 +HEO C24 C24 C CH3 0 34.531 294.475 226.519 +HEO C25 C25 C CH3 0 37.024 294.673 226.977 +HEO C26 C26 C CH3 0 39.900 295.163 221.958 +HEO C27 C27 C CH3 0 36.184 291.587 223.238 +HEO HHA HHA H H 0 44.436 289.434 209.183 +HEO HHB HHB H H 0 44.138 290.545 215.225 +HEO HHC HHC H H 0 39.962 294.955 214.200 +HEO HHD HHD H H 0 40.265 293.829 208.121 +HEO HA1 HA1 H H 0 45.954 289.190 214.906 +HEO HA2 HA2 H H 0 46.723 288.376 213.802 +HEO HA3 HA3 H H 0 45.371 287.808 214.401 +HEO HAA1 HAA1 H H 0 46.754 287.840 211.561 +HEO HAA2 HAA2 H H 0 46.292 288.410 210.180 +HEO HBA1 HBA1 H H 0 44.272 286.872 210.723 +HEO HBA2 HBA2 H H 0 45.440 286.080 211.448 +HEO HMB1 HMB1 H H 0 43.450 293.027 217.779 +HEO HMB2 HMB2 H H 0 44.023 291.700 217.159 +HEO HMB3 HMB3 H H 0 42.575 291.707 217.796 +HEO HMC1 HMC1 H H 0 38.539 297.319 211.764 +HEO HMC2 HMC2 H H 0 39.026 296.797 213.168 +HEO HMC3 HMC3 H H 0 37.704 296.209 212.525 +HEO HAC HAC H H 0 39.059 295.683 208.259 +HEO HBC1 HBC1 H H 0 37.500 297.094 208.167 +HEO HBC2 HBC2 H H 0 37.313 297.090 209.786 +HEO HMD1 HMD1 H H 0 42.045 292.136 205.388 +HEO HMD2 HMD2 H H 0 41.132 293.220 206.073 +HEO HMD3 HMD3 H H 0 40.593 291.744 205.884 +HEO HAD1 HAD1 H H 0 42.871 289.880 205.878 +HEO HAD2 HAD2 H H 0 43.645 289.129 207.017 +HEO HBD1 HBD1 H H 0 45.508 290.431 206.770 +HEO HBD2 HBD2 H H 0 44.722 291.512 205.913 +HEO H11 H11 H H 0 41.645 294.479 217.621 +HEO HO1 HO1 H H 0 41.063 296.417 216.982 +HEO H121 H121 H H 0 39.801 293.117 217.620 +HEO H122 H122 H H 0 39.172 293.849 216.389 +HEO H131 H131 H H 0 37.973 294.383 218.286 +HEO H132 H132 H H 0 38.582 295.672 217.680 +HEO H14 H14 H H 0 39.663 296.134 219.538 +HEO H161 H161 H H 0 39.783 292.688 221.538 +HEO H162 H162 H H 0 39.895 292.620 219.977 +HEO H171 H171 H H 0 37.990 291.481 220.973 +HEO H172 H172 H H 0 37.710 292.294 219.691 +HEO H18 H18 H H 0 36.677 293.997 220.932 +HEO H201 H201 H H 0 34.335 293.280 223.414 +HEO H202 H202 H H 0 34.389 293.946 221.991 +HEO H211 H211 H H 0 34.503 295.588 223.669 +HEO H212 H212 H H 0 35.774 295.647 222.763 +HEO H22 H22 H H 0 37.116 295.139 224.447 +HEO H241 H241 H H 0 33.857 294.522 225.827 +HEO H242 H242 H H 0 34.331 295.140 227.196 +HEO H243 H243 H H 0 34.505 293.592 226.921 +HEO H251 H251 H H 0 37.887 294.834 226.565 +HEO H252 H252 H H 0 37.035 293.796 227.394 +HEO H253 H253 H H 0 36.872 295.347 227.658 +HEO H261 H261 H H 0 39.970 296.125 221.852 +HEO H262 H262 H H 0 40.751 294.817 222.268 +HEO H263 H263 H H 0 39.215 294.968 222.617 +HEO H271 H271 H H 0 36.984 291.095 223.014 +HEO H272 H272 H H 0 35.413 291.016 223.097 +HEO H273 H273 H H 0 36.226 291.837 224.175 loop_ _chem_comp_tree.comp_id @@ -141,261 +142,381 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HEO O2D n/a CGD START -HEO CGD O2D CBD . -HEO O1D CGD . . -HEO CBD CGD CAD . -HEO HBD1 CBD . . -HEO HBD2 CBD . . -HEO CAD CBD C3D . -HEO HAD1 CAD . . -HEO HAD2 CAD . . -HEO C3D CAD C4D . -HEO C2D C3D C1D . -HEO CMD C2D HMD1 . -HEO HMD3 CMD . . -HEO HMD2 CMD . . -HEO HMD1 CMD . . -HEO C1D C2D CHD . -HEO CHD C1D HHD . -HEO HHD CHD . . -HEO C4D C3D ND . -HEO CHA C4D HHA . -HEO HHA CHA . . -HEO ND C4D FE . -HEO FE ND NB . -HEO NC FE C4C . -HEO C4C NC C3C . -HEO C3C C4C C2C . -HEO CAC C3C CBC . -HEO HAC CAC . . -HEO CBC CAC HBC1 . -HEO HBC2 CBC . . -HEO HBC1 CBC . . -HEO C2C C3C C1C . -HEO CMC C2C HMC1 . -HEO HMC3 CMC . . -HEO HMC2 CMC . . -HEO HMC1 CMC . . -HEO C1C C2C CHC . -HEO CHC C1C HHC . -HEO HHC CHC . . -HEO NA FE C4A . -HEO C4A NA C3A . -HEO C3A C4A C2A . -HEO CMA C3A HA1 . -HEO HA3 CMA . . -HEO HA2 CMA . . -HEO HA1 CMA . . -HEO C2A C3A C1A . -HEO CAA C2A CBA . -HEO HAA1 CAA . . -HEO HAA2 CAA . . -HEO CBA CAA CGA . -HEO HBA1 CBA . . -HEO HBA2 CBA . . -HEO CGA CBA O1A . -HEO O2A CGA . . -HEO O1A CGA . . -HEO C1A C2A . . -HEO NB FE C4B . -HEO C4B NB C3B . -HEO C3B C4B C11 . -HEO C2B C3B C1B . -HEO CMB C2B HMB1 . -HEO HMB3 CMB . . -HEO HMB2 CMB . . -HEO HMB1 CMB . . -HEO C1B C2B CHB . -HEO CHB C1B HHB . -HEO HHB CHB . . -HEO C11 C3B C12 . -HEO H11 C11 . . -HEO O11 C11 HO1 . -HEO HO1 O11 . . -HEO C12 C11 C13 . -HEO H121 C12 . . -HEO H122 C12 . . -HEO C13 C12 C14 . -HEO H131 C13 . . -HEO H132 C13 . . -HEO C14 C13 C15 . -HEO H14 C14 . . -HEO C15 C14 C16 . -HEO C26 C15 H261 . -HEO H263 C26 . . -HEO H262 C26 . . -HEO H261 C26 . . -HEO C16 C15 C17 . -HEO H161 C16 . . -HEO H162 C16 . . -HEO C17 C16 C18 . -HEO H171 C17 . . -HEO H172 C17 . . -HEO C18 C17 C19 . -HEO H18 C18 . . -HEO C19 C18 C20 . -HEO C27 C19 H271 . -HEO H273 C27 . . -HEO H272 C27 . . -HEO H271 C27 . . -HEO C20 C19 C21 . -HEO H201 C20 . . -HEO H202 C20 . . -HEO C21 C20 C22 . -HEO H211 C21 . . -HEO H212 C21 . . -HEO C22 C21 C23 . -HEO H22 C22 . . -HEO C23 C22 C24 . -HEO C25 C23 H251 . -HEO H253 C25 . . -HEO H252 C25 . . -HEO H251 C25 . . -HEO C24 C23 H241 . -HEO H243 C24 . . -HEO H242 C24 . . -HEO H241 C24 . END -HEO CHA C1A . ADD -HEO CHB C4A . ADD -HEO CHC C4B . ADD -HEO CHD C4C . ADD -HEO NA C1A . ADD -HEO NB C1B . ADD -HEO NC C1C . ADD -HEO ND C1D . ADD +HEO O2D n/a CGD START +HEO CGD O2D CBD . +HEO O1D CGD . . +HEO CBD CGD CAD . +HEO HBD1 CBD . . +HEO HBD2 CBD . . +HEO CAD CBD C3D . +HEO HAD1 CAD . . +HEO HAD2 CAD . . +HEO C3D CAD C4D . +HEO C2D C3D C1D . +HEO CMD C2D HMD1 . +HEO HMD3 CMD . . +HEO HMD2 CMD . . +HEO HMD1 CMD . . +HEO C1D C2D CHD . +HEO CHD C1D HHD . +HEO HHD CHD . . +HEO C4D C3D ND . +HEO CHA C4D HHA . +HEO HHA CHA . . +HEO ND C4D FE . +HEO FE ND NB . +HEO NC FE C4C . +HEO C4C NC C3C . +HEO C3C C4C C2C . +HEO CAC C3C CBC . +HEO HAC CAC . . +HEO CBC CAC HBC1 . +HEO HBC2 CBC . . +HEO HBC1 CBC . . +HEO C2C C3C C1C . +HEO CMC C2C HMC1 . +HEO HMC3 CMC . . +HEO HMC2 CMC . . +HEO HMC1 CMC . . +HEO C1C C2C CHC . +HEO CHC C1C HHC . +HEO HHC CHC . . +HEO NA FE C4A . +HEO C4A NA C3A . +HEO C3A C4A C2A . +HEO CMA C3A HA1 . +HEO HA3 CMA . . +HEO HA2 CMA . . +HEO HA1 CMA . . +HEO C2A C3A C1A . +HEO CAA C2A CBA . +HEO HAA1 CAA . . +HEO HAA2 CAA . . +HEO CBA CAA CGA . +HEO HBA1 CBA . . +HEO HBA2 CBA . . +HEO CGA CBA O1A . +HEO O2A CGA . . +HEO O1A CGA . . +HEO C1A C2A . . +HEO NB FE C4B . +HEO C4B NB C3B . +HEO C3B C4B C11 . +HEO C2B C3B C1B . +HEO CMB C2B HMB1 . +HEO HMB3 CMB . . +HEO HMB2 CMB . . +HEO HMB1 CMB . . +HEO C1B C2B CHB . +HEO CHB C1B HHB . +HEO HHB CHB . . +HEO C11 C3B C12 . +HEO H11 C11 . . +HEO O11 C11 HO1 . +HEO HO1 O11 . . +HEO C12 C11 C13 . +HEO H121 C12 . . +HEO H122 C12 . . +HEO C13 C12 C14 . +HEO H131 C13 . . +HEO H132 C13 . . +HEO C14 C13 C15 . +HEO H14 C14 . . +HEO C15 C14 C16 . +HEO C26 C15 H261 . +HEO H263 C26 . . +HEO H262 C26 . . +HEO H261 C26 . . +HEO C16 C15 C17 . +HEO H161 C16 . . +HEO H162 C16 . . +HEO C17 C16 C18 . +HEO H171 C17 . . +HEO H172 C17 . . +HEO C18 C17 C19 . +HEO H18 C18 . . +HEO C19 C18 C20 . +HEO C27 C19 H271 . +HEO H273 C27 . . +HEO H272 C27 . . +HEO H271 C27 . . +HEO C20 C19 C21 . +HEO H201 C20 . . +HEO H202 C20 . . +HEO C21 C20 C22 . +HEO H211 C21 . . +HEO H212 C21 . . +HEO C22 C21 C23 . +HEO H22 C22 . . +HEO C23 C22 C24 . +HEO C25 C23 H251 . +HEO H253 C25 . . +HEO H252 C25 . . +HEO H251 C25 . . +HEO C24 C23 H241 . +HEO H243 C24 . . +HEO H242 C24 . . +HEO H241 C24 . END +HEO CHA C1A . ADD +HEO CHB C4A . ADD +HEO CHC C4B . ADD +HEO CHD C4C . ADD +HEO NA C1A . ADD +HEO NB C1B . ADD +HEO NC C1C . ADD +HEO ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HEO CHA C(C[5a]C[5a]N[5a])2(H) +HEO CHB C(C[5a]C[5a]N[5a])2(H) +HEO CHC C(C[5a]C[5a]N[5a])2(H) +HEO CHD C(C[5a]C[5a]N[5a])2(H) +HEO NA N[5a](C[5a]C[5a]C)2{2|C<4>} +HEO C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEO C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HEO C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEO C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEO CMA C(C[5a]C[5a]2)(H)3 +HEO CAA C(C[5a]C[5a]2)(CCHH)(H)2 +HEO CBA C(CC[5a]HH)(COO)(H)2 +HEO CGA C(CCHH)(O)2 +HEO O1A O(CCO) +HEO O2A O(CCO) +HEO NB N[5a](C[5a]C[5a]C)2{2|C<4>} +HEO C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEO C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEO C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHO){1|C<3>} +HEO C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEO CMB C(C[5a]C[5a]2)(H)3 +HEO NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HEO C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HEO C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEO C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HEO C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEO CMC C(C[5a]C[5a]2)(H)3 +HEO CAC C(C[5a]C[5a]2)(CHH)(H) +HEO CBC C(CC[5a]H)(H)2 +HEO ND N[5a](C[5a]C[5a]C)2{2|C<4>} +HEO C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEO C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEO C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HEO C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEO CMD C(C[5a]C[5a]2)(H)3 +HEO CAD C(C[5a]C[5a]2)(CCHH)(H)2 +HEO CBD C(CC[5a]HH)(COO)(H)2 +HEO CGD C(CCHH)(O)2 +HEO O1D O(CCO) +HEO O2D O(CCO) +HEO C11 C(C[5a]C[5a]2)(CCHH)(OH)(H) +HEO O11 O(CC[5a]CH)(H) +HEO C12 C(CC[5a]HO)(CCHH)(H)2 +HEO C13 C(CCHH)(CCH)(H)2 +HEO C14 C(CCHH)(CCC)(H) +HEO C15 C(CCHH)(CH3)(CCH) +HEO C16 C(CCHH)(CCC)(H)2 +HEO C17 C(CCHH)(CCH)(H)2 +HEO C18 C(CCHH)(CCC)(H) +HEO C19 C(CCHH)(CH3)(CCH) +HEO C20 C(CCHH)(CCC)(H)2 +HEO C21 C(CCHH)(CCH)(H)2 +HEO C22 C(CCHH)(CCC)(H) +HEO C23 C(CH3)2(CCH) +HEO C24 C(CCC)(H)3 +HEO C25 C(CCC)(H)3 +HEO C26 C(CCC)(H)3 +HEO C27 C(CCC)(H)3 +HEO HHA H(CC[5a]2) +HEO HHB H(CC[5a]2) +HEO HHC H(CC[5a]2) +HEO HHD H(CC[5a]2) +HEO HA1 H(CC[5a]HH) +HEO HA2 H(CC[5a]HH) +HEO HA3 H(CC[5a]HH) +HEO HAA1 H(CC[5a]CH) +HEO HAA2 H(CC[5a]CH) +HEO HBA1 H(CCCH) +HEO HBA2 H(CCCH) +HEO HMB1 H(CC[5a]HH) +HEO HMB2 H(CC[5a]HH) +HEO HMB3 H(CC[5a]HH) +HEO HMC1 H(CC[5a]HH) +HEO HMC2 H(CC[5a]HH) +HEO HMC3 H(CC[5a]HH) +HEO HAC H(CC[5a]C) +HEO HBC1 H(CCH) +HEO HBC2 H(CCH) +HEO HMD1 H(CC[5a]HH) +HEO HMD2 H(CC[5a]HH) +HEO HMD3 H(CC[5a]HH) +HEO HAD1 H(CC[5a]CH) +HEO HAD2 H(CC[5a]CH) +HEO HBD1 H(CCCH) +HEO HBD2 H(CCCH) +HEO H11 H(CC[5a]CO) +HEO HO1 H(OC) +HEO H121 H(CCCH) +HEO H122 H(CCCH) +HEO H131 H(CCCH) +HEO H132 H(CCCH) +HEO H14 H(CCC) +HEO H161 H(CCCH) +HEO H162 H(CCCH) +HEO H171 H(CCCH) +HEO H172 H(CCCH) +HEO H18 H(CCC) +HEO H201 H(CCCH) +HEO H202 H(CCCH) +HEO H211 H(CCCH) +HEO H212 H(CCCH) +HEO H22 H(CCC) +HEO H241 H(CCHH) +HEO H242 H(CCHH) +HEO H243 H(CCHH) +HEO H251 H(CCHH) +HEO H252 H(CCHH) +HEO H253 H(CCHH) +HEO H261 H(CCHH) +HEO H262 H(CCHH) +HEO H263 H(CCHH) +HEO H271 H(CCHH) +HEO H272 H(CCHH) +HEO H273 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HEO NA FE single 1.945 0.020 1.945 0.020 -HEO NB FE single 1.945 0.020 1.945 0.020 -HEO NC FE single 1.945 0.020 1.945 0.020 -HEO FE ND single 1.945 0.020 1.945 0.020 -HEO CHA C1A double 1.483 0.020 1.483 0.020 -HEO CHA C4D single 1.483 0.020 1.483 0.020 -HEO HHA CHA single 1.082 0.013 0.975 0.010 -HEO CHB C4A double 1.483 0.020 1.483 0.020 -HEO CHB C1B single 1.483 0.020 1.483 0.020 -HEO HHB CHB single 1.082 0.013 0.975 0.010 -HEO CHC C4B double 1.483 0.020 1.483 0.020 -HEO CHC C1C single 1.483 0.020 1.483 0.020 -HEO HHC CHC single 1.082 0.013 0.975 0.010 -HEO CHD C4C single 1.483 0.020 1.483 0.020 -HEO CHD C1D double 1.483 0.020 1.483 0.020 -HEO HHD CHD single 1.082 0.013 0.975 0.010 -HEO NA C1A single 1.455 0.020 1.455 0.020 -HEO C4A NA single 1.455 0.020 1.455 0.020 -HEO C1A C2A single 1.490 0.020 1.490 0.020 -HEO C2A C3A double 1.490 0.020 1.490 0.020 -HEO CAA C2A single 1.510 0.020 1.510 0.020 -HEO C3A C4A single 1.490 0.020 1.490 0.020 -HEO CMA C3A single 1.506 0.020 1.506 0.020 -HEO HA1 CMA single 1.089 0.010 0.989 0.005 -HEO HA2 CMA single 1.089 0.010 0.989 0.005 -HEO HA3 CMA single 1.089 0.010 0.989 0.005 -HEO CBA CAA single 1.524 0.020 1.524 0.020 -HEO HAA1 CAA single 1.089 0.010 0.989 0.005 -HEO HAA2 CAA single 1.089 0.010 0.989 0.005 -HEO CGA CBA single 1.510 0.020 1.510 0.020 -HEO HBA1 CBA single 1.089 0.010 0.989 0.005 -HEO HBA2 CBA single 1.089 0.010 0.989 0.005 -HEO O1A CGA deloc 1.250 0.020 1.250 0.020 -HEO O2A CGA deloc 1.250 0.020 1.250 0.020 -HEO NB C1B double 1.455 0.020 1.455 0.020 -HEO C4B NB single 1.455 0.020 1.455 0.020 -HEO C1B C2B single 1.490 0.020 1.490 0.020 -HEO C2B C3B double 1.490 0.020 1.490 0.020 -HEO CMB C2B single 1.506 0.020 1.506 0.020 -HEO C3B C4B single 1.490 0.020 1.490 0.020 -HEO C11 C3B single 1.480 0.020 1.480 0.020 -HEO HMB1 CMB single 1.089 0.010 0.989 0.005 -HEO HMB2 CMB single 1.089 0.010 0.989 0.005 -HEO HMB3 CMB single 1.089 0.010 0.989 0.005 -HEO NC C1C single 1.455 0.020 1.455 0.020 -HEO C4C NC single 1.455 0.020 1.455 0.020 -HEO C1C C2C double 1.490 0.020 1.490 0.020 -HEO C2C C3C single 1.490 0.020 1.490 0.020 -HEO CMC C2C single 1.506 0.020 1.506 0.020 -HEO C3C C4C double 1.490 0.020 1.490 0.020 -HEO CAC C3C single 1.483 0.020 1.483 0.020 -HEO HMC1 CMC single 1.089 0.010 0.989 0.005 -HEO HMC2 CMC single 1.089 0.010 0.989 0.005 -HEO HMC3 CMC single 1.089 0.010 0.989 0.005 -HEO CBC CAC double 1.320 0.020 1.320 0.020 -HEO HAC CAC single 1.082 0.013 0.975 0.010 -HEO HBC1 CBC single 1.082 0.013 0.975 0.010 -HEO HBC2 CBC single 1.082 0.013 0.975 0.010 -HEO ND C1D single 1.455 0.020 1.455 0.020 -HEO ND C4D double 1.455 0.020 1.455 0.020 -HEO C1D C2D single 1.490 0.020 1.490 0.020 -HEO C2D C3D double 1.490 0.020 1.490 0.020 -HEO CMD C2D single 1.506 0.020 1.506 0.020 -HEO C4D C3D single 1.490 0.020 1.490 0.020 -HEO C3D CAD single 1.510 0.020 1.510 0.020 -HEO HMD1 CMD single 1.089 0.010 0.989 0.005 -HEO HMD2 CMD single 1.089 0.010 0.989 0.005 -HEO HMD3 CMD single 1.089 0.010 0.989 0.005 -HEO CAD CBD single 1.524 0.020 1.524 0.020 -HEO HAD1 CAD single 1.089 0.010 0.989 0.005 -HEO HAD2 CAD single 1.089 0.010 0.989 0.005 -HEO CBD CGD single 1.510 0.020 1.510 0.020 -HEO HBD1 CBD single 1.089 0.010 0.989 0.005 -HEO HBD2 CBD single 1.089 0.010 0.989 0.005 -HEO O1D CGD deloc 1.250 0.020 1.250 0.020 -HEO CGD O2D deloc 1.250 0.020 1.250 0.020 -HEO O11 C11 single 1.432 0.020 1.432 0.020 -HEO C12 C11 single 1.524 0.020 1.524 0.020 -HEO H11 C11 single 1.089 0.010 0.989 0.005 -HEO HO1 O11 single 0.970 0.012 0.839 0.014 -HEO C13 C12 single 1.524 0.020 1.524 0.020 -HEO H121 C12 single 1.089 0.010 0.989 0.005 -HEO H122 C12 single 1.089 0.010 0.989 0.005 -HEO C14 C13 single 1.510 0.020 1.510 0.020 -HEO H131 C13 single 1.089 0.010 0.989 0.005 -HEO H132 C13 single 1.089 0.010 0.989 0.005 -HEO C15 C14 double 1.340 0.020 1.340 0.020 -HEO H14 C14 single 1.082 0.013 0.975 0.010 -HEO C16 C15 single 1.510 0.020 1.510 0.020 -HEO C26 C15 single 1.500 0.020 1.500 0.020 -HEO C17 C16 single 1.524 0.020 1.524 0.020 -HEO H161 C16 single 1.089 0.010 0.989 0.005 -HEO H162 C16 single 1.089 0.010 0.989 0.005 -HEO C18 C17 single 1.510 0.020 1.510 0.020 -HEO H171 C17 single 1.089 0.010 0.989 0.005 -HEO H172 C17 single 1.089 0.010 0.989 0.005 -HEO C19 C18 double 1.340 0.020 1.340 0.020 -HEO H18 C18 single 1.082 0.013 0.975 0.010 -HEO C20 C19 single 1.510 0.020 1.510 0.020 -HEO C27 C19 single 1.500 0.020 1.500 0.020 -HEO C21 C20 single 1.524 0.020 1.524 0.020 -HEO H201 C20 single 1.089 0.010 0.989 0.005 -HEO H202 C20 single 1.089 0.010 0.989 0.005 -HEO C22 C21 single 1.510 0.020 1.510 0.020 -HEO H211 C21 single 1.089 0.010 0.989 0.005 -HEO H212 C21 single 1.089 0.010 0.989 0.005 -HEO C23 C22 double 1.340 0.020 1.340 0.020 -HEO H22 C22 single 1.082 0.013 0.975 0.010 -HEO C24 C23 single 1.500 0.020 1.500 0.020 -HEO C25 C23 single 1.500 0.020 1.500 0.020 -HEO H241 C24 single 1.089 0.010 0.989 0.005 -HEO H242 C24 single 1.089 0.010 0.989 0.005 -HEO H243 C24 single 1.089 0.010 0.989 0.005 -HEO H251 C25 single 1.089 0.010 0.989 0.005 -HEO H252 C25 single 1.089 0.010 0.989 0.005 -HEO H253 C25 single 1.089 0.010 0.989 0.005 -HEO H261 C26 single 1.089 0.010 0.989 0.005 -HEO H262 C26 single 1.089 0.010 0.989 0.005 -HEO H263 C26 single 1.089 0.010 0.989 0.005 -HEO H271 C27 single 1.089 0.010 0.989 0.005 -HEO H272 C27 single 1.089 0.010 0.989 0.005 -HEO H273 C27 single 1.089 0.010 0.989 0.005 +HEO FE NA SINGLE n 2.04 0.09 2.04 0.09 +HEO FE NB SINGLE n 2.04 0.09 2.04 0.09 +HEO FE NC SINGLE n 2.04 0.09 2.04 0.09 +HEO FE ND SINGLE n 2.04 0.09 2.04 0.09 +HEO CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +HEO CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +HEO CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +HEO CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 +HEO CHC C4B DOUBLE n 1.393 0.0200 1.393 0.0200 +HEO CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +HEO CHD C4C SINGLE n 1.407 0.0200 1.407 0.0200 +HEO CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +HEO NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +HEO NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +HEO C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +HEO C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +HEO C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +HEO C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +HEO C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +HEO CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +HEO CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +HEO CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +HEO CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +HEO NB C1B DOUBLE y 1.350 0.0200 1.350 0.0200 +HEO NB C4B SINGLE y 1.350 0.0200 1.350 0.0200 +HEO C1B C2B SINGLE y 1.361 0.0165 1.361 0.0165 +HEO C2B C3B DOUBLE y 1.375 0.0200 1.375 0.0200 +HEO C2B CMB SINGLE n 1.501 0.0106 1.501 0.0106 +HEO C3B C4B SINGLE y 1.381 0.0200 1.381 0.0200 +HEO C3B C11 SINGLE n 1.510 0.0100 1.510 0.0100 +HEO NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +HEO NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +HEO C1C C2C DOUBLE y 1.379 0.0175 1.379 0.0175 +HEO C2C C3C SINGLE y 1.401 0.0200 1.401 0.0200 +HEO C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +HEO C3C C4C DOUBLE y 1.388 0.0111 1.388 0.0111 +HEO C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +HEO CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +HEO ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +HEO ND C4D DOUBLE y 1.350 0.0200 1.350 0.0200 +HEO C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +HEO C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +HEO C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +HEO C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +HEO C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +HEO CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +HEO CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +HEO CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +HEO CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +HEO C11 O11 SINGLE n 1.435 0.0123 1.435 0.0123 +HEO C11 C12 SINGLE n 1.523 0.0200 1.523 0.0200 +HEO C12 C13 SINGLE n 1.531 0.0110 1.531 0.0110 +HEO C13 C14 SINGLE n 1.501 0.0100 1.501 0.0100 +HEO C14 C15 DOUBLE n 1.334 0.0100 1.334 0.0100 +HEO C15 C16 SINGLE n 1.510 0.0101 1.510 0.0101 +HEO C15 C26 SINGLE n 1.506 0.0100 1.506 0.0100 +HEO C16 C17 SINGLE n 1.530 0.0200 1.530 0.0200 +HEO C17 C18 SINGLE n 1.499 0.0144 1.499 0.0144 +HEO C18 C19 DOUBLE n 1.334 0.0100 1.334 0.0100 +HEO C19 C20 SINGLE n 1.510 0.0101 1.510 0.0101 +HEO C19 C27 SINGLE n 1.506 0.0100 1.506 0.0100 +HEO C20 C21 SINGLE n 1.530 0.0200 1.530 0.0200 +HEO C21 C22 SINGLE n 1.499 0.0144 1.499 0.0144 +HEO C22 C23 DOUBLE n 1.327 0.0100 1.327 0.0100 +HEO C23 C24 SINGLE n 1.497 0.0185 1.497 0.0185 +HEO C23 C25 SINGLE n 1.497 0.0185 1.497 0.0185 +HEO CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +HEO CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +HEO CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +HEO CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +HEO CMA HA1 SINGLE n 1.092 0.0100 0.971 0.0135 +HEO CMA HA2 SINGLE n 1.092 0.0100 0.971 0.0135 +HEO CMA HA3 SINGLE n 1.092 0.0100 0.971 0.0135 +HEO CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +HEO CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +HEO CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +HEO CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +HEO CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +HEO CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +HEO CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +HEO CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +HEO CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +HEO CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +HEO CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +HEO CBC HBC1 SINGLE n 1.085 0.0150 0.943 0.0100 +HEO CBC HBC2 SINGLE n 1.085 0.0150 0.943 0.0100 +HEO CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +HEO CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +HEO CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +HEO CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +HEO CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +HEO CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +HEO CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 +HEO C11 H11 SINGLE n 1.092 0.0100 0.995 0.0100 +HEO O11 HO1 SINGLE n 0.972 0.0180 0.853 0.0200 +HEO C12 H121 SINGLE n 1.092 0.0100 0.980 0.0168 +HEO C12 H122 SINGLE n 1.092 0.0100 0.980 0.0168 +HEO C13 H131 SINGLE n 1.092 0.0100 0.981 0.0200 +HEO C13 H132 SINGLE n 1.092 0.0100 0.981 0.0200 +HEO C14 H14 SINGLE n 1.085 0.0150 0.949 0.0200 +HEO C16 H161 SINGLE n 1.092 0.0100 0.979 0.0156 +HEO C16 H162 SINGLE n 1.092 0.0100 0.979 0.0156 +HEO C17 H171 SINGLE n 1.092 0.0100 0.978 0.0196 +HEO C17 H172 SINGLE n 1.092 0.0100 0.978 0.0196 +HEO C18 H18 SINGLE n 1.085 0.0150 0.949 0.0200 +HEO C20 H201 SINGLE n 1.092 0.0100 0.979 0.0156 +HEO C20 H202 SINGLE n 1.092 0.0100 0.979 0.0156 +HEO C21 H211 SINGLE n 1.092 0.0100 0.978 0.0196 +HEO C21 H212 SINGLE n 1.092 0.0100 0.978 0.0196 +HEO C22 H22 SINGLE n 1.085 0.0150 0.949 0.0200 +HEO C24 H241 SINGLE n 1.092 0.0100 0.969 0.0191 +HEO C24 H242 SINGLE n 1.092 0.0100 0.969 0.0191 +HEO C24 H243 SINGLE n 1.092 0.0100 0.969 0.0191 +HEO C25 H251 SINGLE n 1.092 0.0100 0.969 0.0191 +HEO C25 H252 SINGLE n 1.092 0.0100 0.969 0.0191 +HEO C25 H253 SINGLE n 1.092 0.0100 0.969 0.0191 +HEO C26 H261 SINGLE n 1.092 0.0100 0.969 0.0191 +HEO C26 H262 SINGLE n 1.092 0.0100 0.969 0.0191 +HEO C26 H263 SINGLE n 1.092 0.0100 0.969 0.0191 +HEO C27 H271 SINGLE n 1.092 0.0100 0.969 0.0191 +HEO C27 H272 SINGLE n 1.092 0.0100 0.969 0.0191 +HEO C27 H273 SINGLE n 1.092 0.0100 0.969 0.0191 loop_ _chem_comp_angle.comp_id @@ -404,229 +525,229 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HEO O2D CGD O1D 123.000 3.000 -HEO O2D CGD CBD 118.500 3.000 -HEO O1D CGD CBD 118.500 3.000 -HEO CGD CBD HBD1 109.470 3.000 -HEO CGD CBD HBD2 109.470 3.000 -HEO CGD CBD CAD 109.470 3.000 -HEO HBD1 CBD HBD2 107.900 3.000 -HEO HBD1 CBD CAD 109.470 3.000 -HEO HBD2 CBD CAD 109.470 3.000 -HEO CBD CAD HAD1 109.470 3.000 -HEO CBD CAD HAD2 109.470 3.000 -HEO CBD CAD C3D 109.470 3.000 -HEO HAD1 CAD HAD2 107.900 3.000 -HEO HAD1 CAD C3D 109.470 3.000 -HEO HAD2 CAD C3D 109.470 3.000 -HEO CAD C3D C2D 126.000 3.000 -HEO CAD C3D C4D 126.000 3.000 -HEO C2D C3D C4D 108.000 3.000 -HEO C3D C2D CMD 126.000 3.000 -HEO C3D C2D C1D 108.000 3.000 -HEO CMD C2D C1D 126.000 3.000 -HEO C2D CMD HMD3 109.470 3.000 -HEO C2D CMD HMD2 109.470 3.000 -HEO C2D CMD HMD1 109.470 3.000 -HEO HMD3 CMD HMD2 109.470 3.000 -HEO HMD3 CMD HMD1 109.470 3.000 -HEO HMD2 CMD HMD1 109.470 3.000 -HEO C2D C1D CHD 117.000 3.000 -HEO C2D C1D ND 108.000 3.000 -HEO CHD C1D ND 108.000 3.000 -HEO C1D CHD HHD 120.000 3.000 -HEO C1D CHD C4C 120.000 3.000 -HEO HHD CHD C4C 120.000 3.000 -HEO C3D C4D CHA 117.000 3.000 -HEO C3D C4D ND 108.000 3.000 -HEO CHA C4D ND 108.000 3.000 -HEO C4D CHA HHA 120.000 3.000 -HEO C4D CHA C1A 120.000 3.000 -HEO HHA CHA C1A 120.000 3.000 -HEO C4D ND FE 109.500 3.000 -HEO C4D ND C1D 109.500 3.000 -HEO FE ND C1D 109.500 3.000 -HEO ND FE NC 90.000 3.000 -HEO ND FE NA 90.000 3.000 -HEO ND FE NB 90.000 3.000 -HEO NC FE NA 90.000 3.000 -HEO NC FE NB 90.000 3.000 -HEO NA FE NB 90.000 3.000 -HEO FE NC C4C 109.500 3.000 -HEO FE NC C1C 109.500 3.000 -HEO C4C NC C1C 109.500 3.000 -HEO NC C4C C3C 108.000 3.000 -HEO NC C4C CHD 108.000 3.000 -HEO C3C C4C CHD 117.000 3.000 -HEO C4C C3C CAC 117.000 3.000 -HEO C4C C3C C2C 108.000 3.000 -HEO CAC C3C C2C 117.000 3.000 -HEO C3C CAC HAC 120.000 3.000 -HEO C3C CAC CBC 120.000 3.000 -HEO HAC CAC CBC 120.000 3.000 -HEO CAC CBC HBC2 120.000 3.000 -HEO CAC CBC HBC1 120.000 3.000 -HEO HBC2 CBC HBC1 120.000 3.000 -HEO C3C C2C CMC 126.000 3.000 -HEO C3C C2C C1C 108.000 3.000 -HEO CMC C2C C1C 126.000 3.000 -HEO C2C CMC HMC3 109.470 3.000 -HEO C2C CMC HMC2 109.470 3.000 -HEO C2C CMC HMC1 109.470 3.000 -HEO HMC3 CMC HMC2 109.470 3.000 -HEO HMC3 CMC HMC1 109.470 3.000 -HEO HMC2 CMC HMC1 109.470 3.000 -HEO C2C C1C CHC 117.000 3.000 -HEO C2C C1C NC 108.000 3.000 -HEO CHC C1C NC 108.000 3.000 -HEO C1C CHC HHC 120.000 3.000 -HEO C1C CHC C4B 120.000 3.000 -HEO HHC CHC C4B 120.000 3.000 -HEO FE NA C4A 109.500 3.000 -HEO FE NA C1A 109.500 3.000 -HEO C4A NA C1A 109.500 3.000 -HEO NA C4A C3A 108.000 3.000 -HEO NA C4A CHB 108.000 3.000 -HEO C3A C4A CHB 117.000 3.000 -HEO C4A C3A CMA 126.000 3.000 -HEO C4A C3A C2A 108.000 3.000 -HEO CMA C3A C2A 126.000 3.000 -HEO C3A CMA HA3 109.470 3.000 -HEO C3A CMA HA2 109.470 3.000 -HEO C3A CMA HA1 109.470 3.000 -HEO HA3 CMA HA2 109.470 3.000 -HEO HA3 CMA HA1 109.470 3.000 -HEO HA2 CMA HA1 109.470 3.000 -HEO C3A C2A CAA 126.000 3.000 -HEO C3A C2A C1A 108.000 3.000 -HEO CAA C2A C1A 126.000 3.000 -HEO C2A CAA HAA1 109.470 3.000 -HEO C2A CAA HAA2 109.470 3.000 -HEO C2A CAA CBA 109.470 3.000 -HEO HAA1 CAA HAA2 107.900 3.000 -HEO HAA1 CAA CBA 109.470 3.000 -HEO HAA2 CAA CBA 109.470 3.000 -HEO CAA CBA HBA1 109.470 3.000 -HEO CAA CBA HBA2 109.470 3.000 -HEO CAA CBA CGA 109.470 3.000 -HEO HBA1 CBA HBA2 107.900 3.000 -HEO HBA1 CBA CGA 109.470 3.000 -HEO HBA2 CBA CGA 109.470 3.000 -HEO CBA CGA O2A 118.500 3.000 -HEO CBA CGA O1A 118.500 3.000 -HEO O2A CGA O1A 123.000 3.000 -HEO C2A C1A CHA 117.000 3.000 -HEO C2A C1A NA 108.000 3.000 -HEO CHA C1A NA 108.000 3.000 -HEO FE NB C4B 109.500 3.000 -HEO FE NB C1B 109.500 3.000 -HEO C4B NB C1B 109.500 3.000 -HEO NB C4B C3B 108.000 3.000 -HEO NB C4B CHC 108.000 3.000 -HEO C3B C4B CHC 117.000 3.000 -HEO C4B C3B C2B 108.000 3.000 -HEO C4B C3B C11 126.000 3.000 -HEO C2B C3B C11 126.000 3.000 -HEO C3B C2B CMB 126.000 3.000 -HEO C3B C2B C1B 108.000 3.000 -HEO CMB C2B C1B 126.000 3.000 -HEO C2B CMB HMB3 109.470 3.000 -HEO C2B CMB HMB2 109.470 3.000 -HEO C2B CMB HMB1 109.470 3.000 -HEO HMB3 CMB HMB2 109.470 3.000 -HEO HMB3 CMB HMB1 109.470 3.000 -HEO HMB2 CMB HMB1 109.470 3.000 -HEO C2B C1B CHB 117.000 3.000 -HEO C2B C1B NB 108.000 3.000 -HEO CHB C1B NB 108.000 3.000 -HEO C1B CHB HHB 120.000 3.000 -HEO C1B CHB C4A 120.000 3.000 -HEO HHB CHB C4A 120.000 3.000 -HEO C3B C11 H11 109.470 3.000 -HEO C3B C11 O11 109.500 3.000 -HEO C3B C11 C12 109.470 3.000 -HEO H11 C11 O11 109.470 3.000 -HEO H11 C11 C12 108.340 3.000 -HEO O11 C11 C12 109.470 3.000 -HEO C11 O11 HO1 109.470 3.000 -HEO C11 C12 H121 109.470 3.000 -HEO C11 C12 H122 109.470 3.000 -HEO C11 C12 C13 111.000 3.000 -HEO H121 C12 H122 107.900 3.000 -HEO H121 C12 C13 109.470 3.000 -HEO H122 C12 C13 109.470 3.000 -HEO C12 C13 H131 109.470 3.000 -HEO C12 C13 H132 109.470 3.000 -HEO C12 C13 C14 109.470 3.000 -HEO H131 C13 H132 107.900 3.000 -HEO H131 C13 C14 109.470 3.000 -HEO H132 C13 C14 109.470 3.000 -HEO C13 C14 H14 120.000 3.000 -HEO C13 C14 C15 120.500 3.000 -HEO H14 C14 C15 120.000 3.000 -HEO C14 C15 C26 120.000 3.000 -HEO C14 C15 C16 120.000 3.000 -HEO C26 C15 C16 120.000 3.000 -HEO C15 C26 H263 109.470 3.000 -HEO C15 C26 H262 109.470 3.000 -HEO C15 C26 H261 109.470 3.000 -HEO H263 C26 H262 109.470 3.000 -HEO H263 C26 H261 109.470 3.000 -HEO H262 C26 H261 109.470 3.000 -HEO C15 C16 H161 109.470 3.000 -HEO C15 C16 H162 109.470 3.000 -HEO C15 C16 C17 109.470 3.000 -HEO H161 C16 H162 107.900 3.000 -HEO H161 C16 C17 109.470 3.000 -HEO H162 C16 C17 109.470 3.000 -HEO C16 C17 H171 109.470 3.000 -HEO C16 C17 H172 109.470 3.000 -HEO C16 C17 C18 109.470 3.000 -HEO H171 C17 H172 107.900 3.000 -HEO H171 C17 C18 109.470 3.000 -HEO H172 C17 C18 109.470 3.000 -HEO C17 C18 H18 120.000 3.000 -HEO C17 C18 C19 120.500 3.000 -HEO H18 C18 C19 120.000 3.000 -HEO C18 C19 C27 120.000 3.000 -HEO C18 C19 C20 120.000 3.000 -HEO C27 C19 C20 120.000 3.000 -HEO C19 C27 H273 109.470 3.000 -HEO C19 C27 H272 109.470 3.000 -HEO C19 C27 H271 109.470 3.000 -HEO H273 C27 H272 109.470 3.000 -HEO H273 C27 H271 109.470 3.000 -HEO H272 C27 H271 109.470 3.000 -HEO C19 C20 H201 109.470 3.000 -HEO C19 C20 H202 109.470 3.000 -HEO C19 C20 C21 109.470 3.000 -HEO H201 C20 H202 107.900 3.000 -HEO H201 C20 C21 109.470 3.000 -HEO H202 C20 C21 109.470 3.000 -HEO C20 C21 H211 109.470 3.000 -HEO C20 C21 H212 109.470 3.000 -HEO C20 C21 C22 109.470 3.000 -HEO H211 C21 H212 107.900 3.000 -HEO H211 C21 C22 109.470 3.000 -HEO H212 C21 C22 109.470 3.000 -HEO C21 C22 H22 120.000 3.000 -HEO C21 C22 C23 120.500 3.000 -HEO H22 C22 C23 120.000 3.000 -HEO C22 C23 C25 120.000 3.000 -HEO C22 C23 C24 120.000 3.000 -HEO C25 C23 C24 120.000 3.000 -HEO C23 C25 H253 109.470 3.000 -HEO C23 C25 H252 109.470 3.000 -HEO C23 C25 H251 109.470 3.000 -HEO H253 C25 H252 109.470 3.000 -HEO H253 C25 H251 109.470 3.000 -HEO H252 C25 H251 109.470 3.000 -HEO C23 C24 H243 109.470 3.000 -HEO C23 C24 H242 109.470 3.000 -HEO C23 C24 H241 109.470 3.000 -HEO H243 C24 H242 109.470 3.000 -HEO H243 C24 H241 109.470 3.000 -HEO H242 C24 H241 109.470 3.000 +HEO FE NA C1A 127.3755 5.0 +HEO FE NA C4A 127.3755 5.0 +HEO FE NB C1B 127.3755 5.0 +HEO FE NB C4B 127.3755 5.0 +HEO FE NC C1C 127.1020 5.0 +HEO FE NC C4C 127.1020 5.0 +HEO FE ND C1D 127.3755 5.0 +HEO FE ND C4D 127.3755 5.0 +HEO C1A CHA C4D 124.237 3.00 +HEO C1A CHA HHA 117.882 3.00 +HEO C4D CHA HHA 117.882 3.00 +HEO C4A CHB C1B 124.237 3.00 +HEO C4A CHB HHB 117.882 3.00 +HEO C1B CHB HHB 117.882 3.00 +HEO C4B CHC C1C 124.237 3.00 +HEO C4B CHC HHC 117.882 3.00 +HEO C1C CHC HHC 117.882 3.00 +HEO C4C CHD C1D 124.237 3.00 +HEO C4C CHD HHD 117.882 3.00 +HEO C1D CHD HHD 117.882 3.00 +HEO C1A NA C4A 105.249 3.00 +HEO CHA C1A NA 122.751 3.00 +HEO CHA C1A C2A 128.506 3.00 +HEO NA C1A C2A 108.743 1.50 +HEO C1A C2A C3A 108.632 3.00 +HEO C1A C2A CAA 125.377 3.00 +HEO C3A C2A CAA 125.990 1.50 +HEO C2A C3A C4A 108.632 3.00 +HEO C2A C3A CMA 124.744 3.00 +HEO C4A C3A CMA 126.624 1.50 +HEO CHB C4A NA 122.751 3.00 +HEO CHB C4A C3A 128.506 3.00 +HEO NA C4A C3A 108.743 1.50 +HEO C3A CMA HA1 109.572 1.50 +HEO C3A CMA HA2 109.572 1.50 +HEO C3A CMA HA3 109.572 1.50 +HEO HA1 CMA HA2 109.322 1.87 +HEO HA1 CMA HA3 109.322 1.87 +HEO HA2 CMA HA3 109.322 1.87 +HEO C2A CAA CBA 113.932 3.00 +HEO C2A CAA HAA1 109.001 1.50 +HEO C2A CAA HAA2 109.001 1.50 +HEO CBA CAA HAA1 108.631 1.50 +HEO CBA CAA HAA2 108.631 1.50 +HEO HAA1 CAA HAA2 107.419 2.31 +HEO CAA CBA CGA 114.716 3.00 +HEO CAA CBA HBA1 108.790 1.50 +HEO CAA CBA HBA2 108.790 1.50 +HEO CGA CBA HBA1 108.586 1.50 +HEO CGA CBA HBA2 108.586 1.50 +HEO HBA1 CBA HBA2 107.505 1.50 +HEO CBA CGA O1A 117.968 3.00 +HEO CBA CGA O2A 117.968 3.00 +HEO O1A CGA O2A 124.063 1.82 +HEO C1B NB C4B 105.249 3.00 +HEO CHB C1B NB 122.751 3.00 +HEO CHB C1B C2B 128.506 3.00 +HEO NB C1B C2B 108.743 1.50 +HEO C1B C2B C3B 108.632 3.00 +HEO C1B C2B CMB 126.744 1.50 +HEO C3B C2B CMB 124.624 3.00 +HEO C2B C3B C4B 108.632 3.00 +HEO C2B C3B C11 125.684 3.00 +HEO C4B C3B C11 125.684 3.00 +HEO CHC C4B NB 122.751 3.00 +HEO CHC C4B C3B 128.506 3.00 +HEO NB C4B C3B 108.743 1.50 +HEO C2B CMB HMB1 109.572 1.50 +HEO C2B CMB HMB2 109.572 1.50 +HEO C2B CMB HMB3 109.572 1.50 +HEO HMB1 CMB HMB2 109.322 1.87 +HEO HMB1 CMB HMB3 109.322 1.87 +HEO HMB2 CMB HMB3 109.322 1.87 +HEO C1C NC C4C 105.796 3.00 +HEO CHC C1C NC 122.477 3.00 +HEO CHC C1C C2C 128.232 3.00 +HEO NC C1C C2C 109.291 1.50 +HEO C1C C2C C3C 108.186 3.00 +HEO C1C C2C CMC 126.778 1.50 +HEO C3C C2C CMC 125.036 3.00 +HEO C2C C3C C4C 107.432 3.00 +HEO C2C C3C CAC 125.770 3.00 +HEO C4C C3C CAC 126.798 3.00 +HEO CHD C4C NC 121.757 3.00 +HEO CHD C4C C3C 128.949 3.00 +HEO NC C4C C3C 109.294 2.29 +HEO C2C CMC HMC1 109.572 1.50 +HEO C2C CMC HMC2 109.572 1.50 +HEO C2C CMC HMC3 109.572 1.50 +HEO HMC1 CMC HMC2 109.322 1.87 +HEO HMC1 CMC HMC3 109.322 1.87 +HEO HMC2 CMC HMC3 109.322 1.87 +HEO C3C CAC CBC 127.109 3.00 +HEO C3C CAC HAC 116.019 1.61 +HEO CBC CAC HAC 116.872 2.59 +HEO CAC CBC HBC1 119.970 1.50 +HEO CAC CBC HBC2 119.970 1.50 +HEO HBC1 CBC HBC2 120.061 1.50 +HEO C1D ND C4D 105.249 3.00 +HEO CHD C1D ND 122.751 3.00 +HEO CHD C1D C2D 128.506 3.00 +HEO ND C1D C2D 108.743 1.50 +HEO C1D C2D C3D 108.632 3.00 +HEO C1D C2D CMD 126.624 1.50 +HEO C3D C2D CMD 124.744 3.00 +HEO C2D C3D C4D 108.632 3.00 +HEO C2D C3D CAD 125.990 1.50 +HEO C4D C3D CAD 125.377 3.00 +HEO CHA C4D ND 122.751 3.00 +HEO CHA C4D C3D 128.506 3.00 +HEO ND C4D C3D 108.743 1.50 +HEO C2D CMD HMD1 109.572 1.50 +HEO C2D CMD HMD2 109.572 1.50 +HEO C2D CMD HMD3 109.572 1.50 +HEO HMD1 CMD HMD2 109.322 1.87 +HEO HMD1 CMD HMD3 109.322 1.87 +HEO HMD2 CMD HMD3 109.322 1.87 +HEO C3D CAD CBD 113.932 3.00 +HEO C3D CAD HAD1 109.001 1.50 +HEO C3D CAD HAD2 109.001 1.50 +HEO CBD CAD HAD1 108.631 1.50 +HEO CBD CAD HAD2 108.631 1.50 +HEO HAD1 CAD HAD2 107.419 2.31 +HEO CAD CBD CGD 114.716 3.00 +HEO CAD CBD HBD1 108.790 1.50 +HEO CAD CBD HBD2 108.790 1.50 +HEO CGD CBD HBD1 108.586 1.50 +HEO CGD CBD HBD2 108.586 1.50 +HEO HBD1 CBD HBD2 107.505 1.50 +HEO CBD CGD O1D 117.968 3.00 +HEO CBD CGD O2D 117.968 3.00 +HEO O1D CGD O2D 124.063 1.82 +HEO C3B C11 O11 108.273 2.37 +HEO C3B C11 C12 111.578 1.85 +HEO C3B C11 H11 108.777 1.50 +HEO O11 C11 C12 110.778 3.00 +HEO O11 C11 H11 108.156 1.50 +HEO C12 C11 H11 107.263 1.50 +HEO C11 O11 HO1 108.896 3.00 +HEO C11 C12 C13 113.393 3.00 +HEO C11 C12 H121 108.970 1.50 +HEO C11 C12 H122 108.970 1.50 +HEO C13 C12 H121 108.873 1.50 +HEO C13 C12 H122 108.873 1.50 +HEO H121 C12 H122 107.693 2.03 +HEO C12 C13 C14 113.337 3.00 +HEO C12 C13 H131 108.870 1.50 +HEO C12 C13 H132 108.870 1.50 +HEO C14 C13 H131 109.189 1.50 +HEO C14 C13 H132 109.189 1.50 +HEO H131 C13 H132 107.682 2.95 +HEO C13 C14 C15 128.138 1.50 +HEO C13 C14 H14 115.645 2.32 +HEO C15 C14 H14 116.218 1.50 +HEO C14 C15 C16 121.019 1.50 +HEO C14 C15 C26 123.875 1.50 +HEO C16 C15 C26 115.106 1.50 +HEO C15 C16 C17 113.569 3.00 +HEO C15 C16 H161 108.787 1.50 +HEO C15 C16 H162 108.787 1.50 +HEO C17 C16 H161 108.900 1.50 +HEO C17 C16 H162 108.900 1.50 +HEO H161 C16 H162 107.670 1.50 +HEO C16 C17 C18 112.257 3.00 +HEO C16 C17 H171 109.163 1.50 +HEO C16 C17 H172 109.163 1.50 +HEO C18 C17 H171 109.189 1.50 +HEO C18 C17 H172 109.189 1.50 +HEO H171 C17 H172 107.682 2.95 +HEO C17 C18 C19 128.138 1.50 +HEO C17 C18 H18 115.645 2.32 +HEO C19 C18 H18 116.218 1.50 +HEO C18 C19 C20 121.019 1.50 +HEO C18 C19 C27 123.875 1.50 +HEO C20 C19 C27 115.106 1.50 +HEO C19 C20 C21 113.569 3.00 +HEO C19 C20 H201 108.787 1.50 +HEO C19 C20 H202 108.787 1.50 +HEO C21 C20 H201 108.900 1.50 +HEO C21 C20 H202 108.900 1.50 +HEO H201 C20 H202 107.670 1.50 +HEO C20 C21 C22 112.257 3.00 +HEO C20 C21 H211 109.163 1.50 +HEO C20 C21 H212 109.163 1.50 +HEO C22 C21 H211 109.189 1.50 +HEO C22 C21 H212 109.189 1.50 +HEO H211 C21 H212 107.682 2.95 +HEO C21 C22 C23 128.168 1.83 +HEO C21 C22 H22 115.670 2.32 +HEO C23 C22 H22 116.162 1.50 +HEO C22 C23 C24 122.695 2.79 +HEO C22 C23 C25 122.691 2.79 +HEO C24 C23 C25 114.605 1.50 +HEO C23 C24 H241 109.631 1.50 +HEO C23 C24 H242 109.631 1.50 +HEO C23 C24 H243 109.631 1.50 +HEO H241 C24 H242 109.310 2.16 +HEO H241 C24 H243 109.310 2.16 +HEO H242 C24 H243 109.310 2.16 +HEO C23 C25 H251 109.631 1.50 +HEO C23 C25 H252 109.631 1.50 +HEO C23 C25 H253 109.631 1.50 +HEO H251 C25 H252 109.310 2.16 +HEO H251 C25 H253 109.310 2.16 +HEO H252 C25 H253 109.310 2.16 +HEO C15 C26 H261 109.593 1.50 +HEO C15 C26 H262 109.593 1.50 +HEO C15 C26 H263 109.593 1.50 +HEO H261 C26 H262 109.310 2.16 +HEO H261 C26 H263 109.310 2.16 +HEO H262 C26 H263 109.310 2.16 +HEO C19 C27 H271 109.593 1.50 +HEO C19 C27 H272 109.593 1.50 +HEO C19 C27 H273 109.593 1.50 +HEO H271 C27 H272 109.310 2.16 +HEO H271 C27 H273 109.310 2.16 +HEO H272 C27 H273 109.310 2.16 +HEO NB FE NA 89.77 6.92 +HEO NB FE NC 89.77 6.92 +HEO NB FE ND 172.48 12.51 +HEO NA FE NC 172.48 12.51 +HEO NA FE ND 89.77 6.92 +HEO NC FE ND 89.77 6.92 loop_ _chem_comp_tor.comp_id @@ -638,68 +759,64 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HEO var_1 O2D CGD CBD CAD -104.450 20.000 3 -HEO var_2 CGD CBD CAD C3D -171.675 20.000 3 -HEO var_3 CBD CAD C3D C4D -114.102 20.000 2 -HEO CONST_1 CAD C3D C2D C1D 180.000 0.000 0 -HEO var_4 C3D C2D CMD HMD1 -140.624 20.000 1 -HEO CONST_2 C3D C2D C1D CHD 180.000 0.000 0 -HEO var_5 C2D C1D CHD C4C -177.833 20.000 1 -HEO var_6 C1D CHD C4C NC -0.136 20.000 1 -HEO CONST_3 CAD C3D C4D ND 180.000 0.000 0 -HEO var_7 C3D C4D CHA C1A 179.811 20.000 1 -HEO var_8 C4D CHA C1A C2A 179.527 20.000 1 -HEO CONST_4 C3D C4D ND FE 0.000 0.000 0 -HEO CONST_5 C4D ND C1D C2D 2.175 0.000 0 -HEO var_9 C4D ND FE NB 97.991 20.000 1 -HEO var_10 ND FE NC C4C 20.959 20.000 1 -HEO CONST_6 FE NC C1C C2C 0.000 0.000 0 -HEO CONST_7 FE NC C4C C3C 0.000 0.000 0 -HEO CONST_8 NC C4C C3C C2C 0.000 0.000 0 -HEO var_11 C4C C3C CAC CBC -110.886 20.000 1 -HEO CONST_9 C3C CAC CBC HBC1 179.994 0.000 0 -HEO CONST_10 C4C C3C C2C C1C 0.000 0.000 0 -HEO var_12 C3C C2C CMC HMC1 156.812 20.000 1 -HEO CONST_11 C3C C2C C1C CHC 180.000 0.000 0 -HEO var_13 C2C C1C CHC C4B -176.898 20.000 1 -HEO var_14 C1C CHC C4B NB -0.382 20.000 1 -HEO var_15 ND FE NA C4A 177.931 20.000 1 -HEO CONST_12 FE NA C1A C2A 0.000 0.000 0 -HEO CONST_13 FE NA C4A C3A 0.000 0.000 0 -HEO CONST_14 NA C4A C3A C2A 0.000 0.000 0 -HEO var_16 C4A C3A CMA HA1 143.855 20.000 1 -HEO CONST_15 C4A C3A C2A C1A 0.000 0.000 0 -HEO var_17 C3A C2A CAA CBA 105.242 20.000 2 -HEO var_18 C2A CAA CBA CGA 144.663 20.000 3 -HEO var_19 CAA CBA CGA O1A -48.442 20.000 3 -HEO CONST_16 C3A C2A C1A CHA 180.000 0.000 0 -HEO var_20 ND FE NB C4B 92.122 20.000 1 -HEO CONST_17 FE NB C1B C2B 0.000 0.000 0 -HEO CONST_18 FE NB C4B C3B 0.000 0.000 0 -HEO CONST_19 NB C4B C3B C11 180.000 0.000 0 -HEO CONST_20 C4B C3B C2B C1B 0.000 0.000 0 -HEO var_21 C3B C2B CMB HMB1 -131.495 20.000 1 -HEO CONST_21 C3B C2B C1B CHB 180.000 0.000 0 -HEO var_22 C2B C1B CHB C4A -176.656 20.000 1 -HEO var_23 C1B CHB C4A NA 0.681 20.000 1 -HEO var_24 C4B C3B C11 C12 88.221 20.000 1 -HEO var_25 C3B C11 O11 HO1 -159.639 20.000 1 -HEO var_26 C3B C11 C12 C13 -173.109 20.000 3 -HEO var_27 C11 C12 C13 C14 -175.644 20.000 3 -HEO var_28 C12 C13 C14 C15 89.023 20.000 1 -HEO CONST_22 C13 C14 C15 C16 13.095 0.000 0 -HEO var_29 C14 C15 C26 H261 -50.274 20.000 1 -HEO var_30 C14 C15 C16 C17 179.852 20.000 3 -HEO var_31 C15 C16 C17 C18 -94.157 20.000 3 -HEO var_32 C16 C17 C18 C19 -73.691 20.000 1 -HEO CONST_23 C17 C18 C19 C20 90.194 0.000 0 -HEO var_33 C18 C19 C27 H271 16.417 20.000 1 -HEO var_34 C18 C19 C20 C21 0.061 20.000 3 -HEO var_35 C19 C20 C21 C22 179.125 20.000 3 -HEO var_36 C20 C21 C22 C23 128.305 20.000 1 -HEO CONST_24 C21 C22 C23 C24 -104.628 0.000 0 -HEO var_37 C22 C23 C25 H251 62.373 20.000 1 -HEO var_38 C22 C23 C24 H241 63.938 20.000 1 +HEO sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +HEO sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +HEO sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +HEO sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +HEO const_0 CHB C1B NB C4B 180.000 0.0 1 +HEO const_1 CHC C4B NB C1B 180.000 0.0 1 +HEO const_2 CHB C1B C2B CMB 0.000 0.0 1 +HEO const_3 CMB C2B C3B C11 0.000 0.0 1 +HEO sp2_sp3_2 C1B C2B CMB HMB1 150.000 20.0 6 +HEO const_4 C11 C3B C4B CHC 0.000 0.0 1 +HEO sp2_sp3_3 C2B C3B C11 O11 150.000 20.0 6 +HEO sp2_sp2_3 NB C1B CHB C4A 0.000 5.0 2 +HEO sp2_sp2_4 NA C4A CHB C1B 0.000 5.0 2 +HEO const_5 CHC C1C NC C4C 180.000 0.0 1 +HEO const_6 CHD C4C NC C1C 180.000 0.0 1 +HEO const_7 CHC C1C C2C CMC 0.000 0.0 1 +HEO const_8 CMC C2C C3C CAC 0.000 0.0 1 +HEO sp2_sp3_4 C1C C2C CMC HMC1 150.000 20.0 6 +HEO const_9 CAC C3C C4C CHD 0.000 0.0 1 +HEO sp2_sp2_5 C2C C3C CAC CBC 180.000 5.0 2 +HEO sp2_sp2_6 C3C CAC CBC HBC1 180.000 5.0 2 +HEO const_10 CHD C1D ND C4D 180.000 0.0 1 +HEO const_11 CHA C4D ND C1D 180.000 0.0 1 +HEO sp2_sp2_7 NB C4B CHC C1C 0.000 5.0 2 +HEO sp2_sp2_8 NC C1C CHC C4B 0.000 5.0 2 +HEO const_12 CHD C1D C2D CMD 0.000 0.0 1 +HEO const_13 CMD C2D C3D CAD 0.000 0.0 1 +HEO sp2_sp3_5 C1D C2D CMD HMD1 150.000 20.0 6 +HEO const_14 CAD C3D C4D CHA 0.000 0.0 1 +HEO sp2_sp3_6 C2D C3D CAD CBD -90.000 20.0 6 +HEO sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +HEO sp2_sp3_7 O1D CGD CBD CAD 120.000 20.0 6 +HEO sp2_sp2_9 NC C4C CHD C1D 0.000 5.0 2 +HEO sp2_sp2_10 ND C1D CHD C4C 0.000 5.0 2 +HEO sp3_sp3_3 C12 C11 O11 HO1 60.000 10.0 3 +HEO sp3_sp3_4 O11 C11 C12 C13 60.000 10.0 3 +HEO sp3_sp3_5 C11 C12 C13 C14 180.000 10.0 3 +HEO sp2_sp3_8 C15 C14 C13 C12 120.000 20.0 6 +HEO sp2_sp2_11 C13 C14 C15 C16 180.000 5.0 2 +HEO sp2_sp3_9 C14 C15 C16 C17 120.000 20.0 6 +HEO sp2_sp3_10 C14 C15 C26 H261 0.000 20.0 6 +HEO sp3_sp3_6 C15 C16 C17 C18 180.000 10.0 3 +HEO sp2_sp3_11 C19 C18 C17 C16 120.000 20.0 6 +HEO sp2_sp2_12 C17 C18 C19 C20 180.000 5.0 2 +HEO sp2_sp3_12 C18 C19 C20 C21 120.000 20.0 6 +HEO sp2_sp3_13 C18 C19 C27 H271 0.000 20.0 6 +HEO const_15 CHA C1A NA C4A 180.000 0.0 1 +HEO const_16 CHB C4A NA C1A 180.000 0.0 1 +HEO sp3_sp3_7 C19 C20 C21 C22 180.000 10.0 3 +HEO sp2_sp3_14 C23 C22 C21 C20 120.000 20.0 6 +HEO sp2_sp2_13 C21 C22 C23 C24 180.000 5.0 2 +HEO sp2_sp3_15 C22 C23 C24 H241 0.000 20.0 6 +HEO sp2_sp3_16 C22 C23 C25 H251 0.000 20.0 6 +HEO const_17 CHA C1A C2A CAA 0.000 0.0 1 +HEO sp2_sp3_17 C1A C2A CAA CBA -90.000 20.0 6 +HEO const_18 CAA C2A C3A CMA 0.000 0.0 1 +HEO const_19 CMA C3A C4A CHB 0.000 0.0 1 +HEO sp2_sp3_18 C2A C3A CMA HA1 150.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -709,107 +826,155 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -HEO chir_01 NA FE C1A C4A positiv -HEO chir_02 NB FE C1B C4B positiv -HEO chir_03 NC FE C1C C4C positiv -HEO chir_04 ND FE C1D C4D positiv -HEO chir_05 C11 C3B O11 C12 negativ +HEO chir_1 C11 O11 C3B C12 positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HEO plan-1 CHA 0.020 -HEO plan-1 C1A 0.020 -HEO plan-1 C4D 0.020 -HEO plan-1 HHA 0.020 -HEO plan-2 CHB 0.020 -HEO plan-2 C4A 0.020 -HEO plan-2 C1B 0.020 -HEO plan-2 HHB 0.020 -HEO plan-3 CHC 0.020 -HEO plan-3 C4B 0.020 -HEO plan-3 C1C 0.020 -HEO plan-3 HHC 0.020 -HEO plan-4 CHD 0.020 -HEO plan-4 C4C 0.020 -HEO plan-4 C1D 0.020 -HEO plan-4 HHD 0.020 -HEO plan-5 C1A 0.020 -HEO plan-5 CHA 0.020 -HEO plan-5 NA 0.020 -HEO plan-5 C2A 0.020 -HEO plan-5 C3A 0.020 -HEO plan-5 C4A 0.020 -HEO plan-5 CAA 0.020 -HEO plan-5 CMA 0.020 -HEO plan-5 CHB 0.020 -HEO plan-5 HHA 0.020 -HEO plan-5 HHB 0.020 -HEO plan-6 CGA 0.020 -HEO plan-6 CBA 0.020 -HEO plan-6 O1A 0.020 -HEO plan-6 O2A 0.020 -HEO plan-7 C1B 0.020 -HEO plan-7 CHB 0.020 -HEO plan-7 NB 0.020 -HEO plan-7 C2B 0.020 -HEO plan-7 C3B 0.020 -HEO plan-7 C4B 0.020 -HEO plan-7 CMB 0.020 -HEO plan-7 C11 0.020 -HEO plan-7 CHC 0.020 -HEO plan-7 HHB 0.020 -HEO plan-7 HHC 0.020 -HEO plan-8 C1C 0.020 -HEO plan-8 CHC 0.020 -HEO plan-8 NC 0.020 -HEO plan-8 C2C 0.020 -HEO plan-8 C3C 0.020 -HEO plan-8 C4C 0.020 -HEO plan-8 CMC 0.020 -HEO plan-8 CAC 0.020 -HEO plan-8 CHD 0.020 -HEO plan-8 HHC 0.020 -HEO plan-8 HAC 0.020 -HEO plan-8 HHD 0.020 -HEO plan-9 CAC 0.020 -HEO plan-9 C3C 0.020 -HEO plan-9 CBC 0.020 -HEO plan-9 HAC 0.020 -HEO plan-9 HBC1 0.020 -HEO plan-9 HBC2 0.020 -HEO plan-10 C1D 0.020 -HEO plan-10 CHD 0.020 -HEO plan-10 ND 0.020 -HEO plan-10 C2D 0.020 -HEO plan-10 C3D 0.020 -HEO plan-10 C4D 0.020 -HEO plan-10 CMD 0.020 -HEO plan-10 CAD 0.020 -HEO plan-10 CHA 0.020 -HEO plan-10 HHD 0.020 -HEO plan-10 HHA 0.020 -HEO plan-11 CGD 0.020 -HEO plan-11 CBD 0.020 -HEO plan-11 O1D 0.020 -HEO plan-11 O2D 0.020 -HEO plan-12 C14 0.020 -HEO plan-12 C13 0.020 -HEO plan-12 C15 0.020 -HEO plan-12 H14 0.020 -HEO plan-12 C16 0.020 -HEO plan-12 C26 0.020 -HEO plan-13 C18 0.020 -HEO plan-13 C17 0.020 -HEO plan-13 C19 0.020 -HEO plan-13 H18 0.020 -HEO plan-13 C20 0.020 -HEO plan-13 C27 0.020 -HEO plan-14 C22 0.020 -HEO plan-14 C21 0.020 -HEO plan-14 C23 0.020 -HEO plan-14 H22 0.020 -HEO plan-14 C24 0.020 -HEO plan-14 C25 0.020 +HEO plan-19 FE 0.060 +HEO plan-19 NA 0.060 +HEO plan-19 C1A 0.060 +HEO plan-19 C4A 0.060 +HEO plan-20 FE 0.060 +HEO plan-20 NB 0.060 +HEO plan-20 C1B 0.060 +HEO plan-20 C4B 0.060 +HEO plan-21 FE 0.060 +HEO plan-21 NC 0.060 +HEO plan-21 C1C 0.060 +HEO plan-21 C4C 0.060 +HEO plan-22 FE 0.060 +HEO plan-22 ND 0.060 +HEO plan-22 C1D 0.060 +HEO plan-22 C4D 0.060 +HEO plan-1 C11 0.020 +HEO plan-1 C1B 0.020 +HEO plan-1 C2B 0.020 +HEO plan-1 C3B 0.020 +HEO plan-1 C4B 0.020 +HEO plan-1 CHB 0.020 +HEO plan-1 CHC 0.020 +HEO plan-1 CMB 0.020 +HEO plan-1 NB 0.020 +HEO plan-2 C1C 0.020 +HEO plan-2 C2C 0.020 +HEO plan-2 C3C 0.020 +HEO plan-2 C4C 0.020 +HEO plan-2 CAC 0.020 +HEO plan-2 CHC 0.020 +HEO plan-2 CHD 0.020 +HEO plan-2 CMC 0.020 +HEO plan-2 NC 0.020 +HEO plan-3 C1D 0.020 +HEO plan-3 C2D 0.020 +HEO plan-3 C3D 0.020 +HEO plan-3 C4D 0.020 +HEO plan-3 CAD 0.020 +HEO plan-3 CHA 0.020 +HEO plan-3 CHD 0.020 +HEO plan-3 CMD 0.020 +HEO plan-3 ND 0.020 +HEO plan-4 C1A 0.020 +HEO plan-4 C2A 0.020 +HEO plan-4 C3A 0.020 +HEO plan-4 C4A 0.020 +HEO plan-4 CAA 0.020 +HEO plan-4 CHA 0.020 +HEO plan-4 CHB 0.020 +HEO plan-4 CMA 0.020 +HEO plan-4 NA 0.020 +HEO plan-5 C1A 0.020 +HEO plan-5 C4D 0.020 +HEO plan-5 CHA 0.020 +HEO plan-5 HHA 0.020 +HEO plan-6 C1B 0.020 +HEO plan-6 C4A 0.020 +HEO plan-6 CHB 0.020 +HEO plan-6 HHB 0.020 +HEO plan-7 C1C 0.020 +HEO plan-7 C4B 0.020 +HEO plan-7 CHC 0.020 +HEO plan-7 HHC 0.020 +HEO plan-8 C1D 0.020 +HEO plan-8 C4C 0.020 +HEO plan-8 CHD 0.020 +HEO plan-8 HHD 0.020 +HEO plan-9 CBA 0.020 +HEO plan-9 CGA 0.020 +HEO plan-9 O1A 0.020 +HEO plan-9 O2A 0.020 +HEO plan-10 C3C 0.020 +HEO plan-10 CAC 0.020 +HEO plan-10 CBC 0.020 +HEO plan-10 HAC 0.020 +HEO plan-11 CAC 0.020 +HEO plan-11 CBC 0.020 +HEO plan-11 HBC1 0.020 +HEO plan-11 HBC2 0.020 +HEO plan-12 CBD 0.020 +HEO plan-12 CGD 0.020 +HEO plan-12 O1D 0.020 +HEO plan-12 O2D 0.020 +HEO plan-13 C13 0.020 +HEO plan-13 C14 0.020 +HEO plan-13 C15 0.020 +HEO plan-13 H14 0.020 +HEO plan-14 C14 0.020 +HEO plan-14 C15 0.020 +HEO plan-14 C16 0.020 +HEO plan-14 C26 0.020 +HEO plan-15 C17 0.020 +HEO plan-15 C18 0.020 +HEO plan-15 C19 0.020 +HEO plan-15 H18 0.020 +HEO plan-16 C18 0.020 +HEO plan-16 C19 0.020 +HEO plan-16 C20 0.020 +HEO plan-16 C27 0.020 +HEO plan-17 C21 0.020 +HEO plan-17 C22 0.020 +HEO plan-17 C23 0.020 +HEO plan-17 H22 0.020 +HEO plan-18 C22 0.020 +HEO plan-18 C23 0.020 +HEO plan-18 C24 0.020 +HEO plan-18 C25 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HEO ring-1 NB YES +HEO ring-1 C1B YES +HEO ring-1 C2B YES +HEO ring-1 C3B YES +HEO ring-1 C4B YES +HEO ring-2 NC YES +HEO ring-2 C1C YES +HEO ring-2 C2C YES +HEO ring-2 C3C YES +HEO ring-2 C4C YES +HEO ring-3 ND YES +HEO ring-3 C1D YES +HEO ring-3 C2D YES +HEO ring-3 C3D YES +HEO ring-3 C4D YES +HEO ring-4 NA YES +HEO ring-4 C1A YES +HEO ring-4 C2A YES +HEO ring-4 C3A YES +HEO ring-4 C4A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HEO acedrg 311 'dictionary generator' +HEO 'acedrg_database' 12 'data source' +HEO rdkit 2019.09.1 'Chemoinformatics tool' +HEO servalcat 0.4.93 'optimization tool' +HEO metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HES.cif b/h/HES.cif index e5e4e3d34..9d59fdbef 100644 --- a/h/HES.cif +++ b/h/HES.cif @@ -7,93 +7,94 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HES HES 'ZINC SUBSTITUTED HEME C ' NON-POLYMER 75 43 . +HES HES "ZINC SUBSTITUTED HEME C" NON-POLYMER 74 42 . data_comp_HES loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HES O2D O OC -0.500 0.000 0.000 0.000 -HES CGD C C 0.000 -0.358 -0.328 1.153 -HES O1D O OC -0.500 0.442 -0.875 1.944 -HES CBD C CH2 0.000 -1.815 -0.141 1.593 -HES HBD1 H H 0.000 -2.184 0.802 1.185 -HES HBD2 H H 0.000 -1.847 -0.101 2.684 -HES CAD C CH2 0.000 -2.695 -1.295 1.096 -HES HAD1 H H 0.000 -2.043 -2.164 0.990 -HES HAD2 H H 0.000 -3.071 -1.002 0.113 -HES C3D C CR5 0.000 -3.861 -1.644 2.002 -HES C2D C CR5 0.000 -3.772 -2.382 3.153 -HES CMD C CH3 0.000 -2.481 -2.810 3.792 -HES HMD3 H H 0.000 -1.670 -2.515 3.179 -HES HMD2 H H 0.000 -2.390 -2.354 4.743 -HES HMD1 H H 0.000 -2.475 -3.863 3.903 -HES C1D C CR5 0.000 -5.116 -2.692 3.576 -HES CHD C C1 0.000 -5.413 -3.538 4.612 -HES HHD H H 0.000 -4.612 -3.913 5.227 -HES C4D C CR5 0.000 -5.262 -1.364 1.797 -HES CHA C C1 0.000 -5.731 -0.570 0.783 -HES HHA H H 0.000 -5.026 -0.175 0.071 -HES ND N NR5 0.000 -5.970 -2.034 2.759 -HES ZN ZN ZN 0.000 -8.001 -2.063 2.892 -HES NB N NR5 0.000 -10.000 -2.035 2.986 -HES C4B C CR5 0.000 -10.752 -3.044 3.495 -HES C3B C CR5 0.000 -12.135 -2.612 3.496 -HES CAB C C1 0.000 -13.344 -3.418 3.937 -HES HAB H H 0.000 -13.410 -3.927 4.883 -HES CBB C CH3 0.000 -14.459 -3.426 2.887 -HES HBB3 H H 0.000 -15.199 -4.136 3.157 -HES HBB2 H H 0.000 -14.902 -2.464 2.829 -HES HBB1 H H 0.000 -14.057 -3.683 1.940 -HES C2B C CR5 0.000 -12.144 -1.318 3.022 -HES CMB C CH3 0.000 -13.320 -0.367 2.981 -HES HMB3 H H 0.000 -14.117 -0.762 3.556 -HES HMB2 H H 0.000 -13.031 0.572 3.379 -HES HMB1 H H 0.000 -13.639 -0.240 1.978 -HES C1B C CR5 0.000 -10.793 -0.999 2.635 -HES CHB C C1 0.000 -10.443 0.180 2.022 -HES HHB H H 0.000 -10.879 1.142 2.235 -HES NC N NR5 0.000 -7.840 -3.474 4.309 -HES C4C C CR5 0.000 -6.702 -3.923 4.889 -HES C3C C CR5 0.000 -7.065 -4.905 5.893 -HES CAC C C1 0.000 -6.135 -5.572 6.892 -HES HAC H H 0.000 -5.602 -5.021 7.649 -HES CBC C CH3 0.000 -6.017 -7.095 6.737 -HES HBC3 H H 0.000 -5.273 -7.326 6.017 -HES HBC2 H H 0.000 -5.750 -7.531 7.666 -HES HBC1 H H 0.000 -6.946 -7.496 6.418 -HES C2C C CR5 0.000 -8.437 -5.010 5.863 -HES CMC C CH3 0.000 -9.316 -5.771 6.831 -HES HMC3 H H 0.000 -9.097 -5.467 7.822 -HES HMC2 H H 0.000 -10.334 -5.570 6.618 -HES HMC1 H H 0.000 -9.134 -6.810 6.733 -HES C1C C CR5 0.000 -8.910 -4.081 4.867 -HES CHC C C1 0.000 -10.246 -3.835 4.650 -HES HHC H H 0.000 -10.960 -4.233 5.351 -HES NA N NR5 0.000 -8.120 -0.679 1.368 -HES C4A C CR5 0.000 -9.246 -0.098 0.903 -HES C3A C CR5 0.000 -8.894 0.762 -0.205 -HES CMA C CH3 0.000 -9.830 1.600 -1.045 -HES HMA3 H H 0.000 -10.769 1.676 -0.560 -HES HMA2 H H 0.000 -9.420 2.568 -1.173 -HES HMA1 H H 0.000 -9.959 1.144 -1.993 -HES C2A C CR5 0.000 -7.547 0.612 -0.410 -HES C1A C CR5 0.000 -7.055 -0.255 0.633 -HES CAA C CH2 0.000 -6.769 1.081 -1.616 -HES HAA1 H H 0.000 -7.504 1.298 -2.393 -HES HAA2 H H 0.000 -6.147 0.240 -1.929 -HES CBA C CH2 0.000 -5.888 2.312 -1.387 -HES HBA1 H H 0.000 -5.197 2.107 -0.566 -HES HBA2 H H 0.000 -6.523 3.160 -1.122 -HES CGA C C 0.000 -5.094 2.644 -2.654 -HES O1A O OC -0.500 -4.567 1.694 -3.276 -HES O2A O OC -0.500 -5.063 3.832 -3.045 +HES ZN ZN ZN ZN 4.00 0.922 -3.346 2.037 +HES CHA CHA C C1 0 1.536 -4.144 -1.235 +HES CHB CHB C C1 0 -0.450 -0.373 1.038 +HES CHC CHC C C1 0 0.309 -2.555 5.308 +HES CHD CHD C C1 0 2.274 -6.353 3.001 +HES NA NA N NRD5 -1 0.587 -2.392 0.166 +HES C1A C1A C CR5 0 0.913 -2.894 -1.049 +HES C2A C2A C CR5 0 0.528 -1.988 -2.020 +HES C3A C3A C CR5 0 -0.034 -0.917 -1.377 +HES C4A C4A C CR5 0 0.011 -1.178 -0.026 +HES CMA CMA C CH3 0 -0.585 0.315 -2.049 +HES CAA CAA C CH2 0 0.712 -2.150 -3.508 +HES CBA CBA C CH2 0 2.064 -1.661 -4.019 +HES CGA CGA C C 0 2.409 -2.114 -5.435 +HES O1A O1A O O 0 2.869 -3.265 -5.585 +HES O2A O2A O OC -1 2.214 -1.311 -6.371 +HES NB NB N NRD5 -1 0.047 -1.676 3.028 +HES C1B C1B C CR5 0 -0.472 -0.578 2.435 +HES C2B C2B C CR5 0 -1.009 0.265 3.409 +HES C3B C3B C CR5 0 -0.817 -0.364 4.679 +HES C4B C4B C CR5 0 -0.137 -1.551 4.399 +HES CMB CMB C CH3 0 -1.699 1.579 3.163 +HES CAB CAB C C1 0 -1.156 0.061 6.077 +HES CBB CBB C CH3 0 -1.594 1.376 6.652 +HES NC NC N NRD5 -1 1.245 -4.311 3.909 +HES C1C C1C C CR5 0 0.905 -3.823 5.122 +HES C2C C2C C CR5 0 1.223 -4.762 6.105 +HES C3C C3C C CR5 0 1.784 -5.903 5.452 +HES C4C C4C C CR5 0 1.801 -5.572 4.096 +HES CMC CMC C CH3 0 0.982 -4.617 7.584 +HES CAC CAC C C1 0 2.331 -7.199 5.974 +HES CBC CBC C CH3 0 2.703 -7.655 7.355 +HES ND ND N NRD5 -1 1.778 -5.014 1.029 +HES C1D C1D C CR5 0 2.276 -6.138 1.606 +HES C2D C2D C CR5 0 2.748 -6.971 0.616 +HES C3D C3D C CR5 0 2.538 -6.345 -0.583 +HES C4D C4D C CR5 0 1.937 -5.130 -0.312 +HES CMD CMD C CH3 0 3.395 -8.322 0.790 +HES CAD CAD C CH2 0 2.907 -6.872 -1.948 +HES CBD CBD C CH2 0 4.287 -6.439 -2.441 +HES CGD CGD C C 0 5.013 -7.459 -3.314 +HES O1D O1D O O 0 5.659 -8.363 -2.744 +HES O2D O2D O OC -1 4.924 -7.338 -4.554 +HES HHA HHA H H 0 1.732 -4.351 -2.136 +HES HHB HHB H H 0 -0.783 0.469 0.766 +HES HHC HHC H H 0 0.223 -2.306 6.216 +HES HHD HHD H H 0 2.686 -7.163 3.261 +HES HMA1 HMA1 H H 0 -1.192 0.779 -1.453 +HES HMA2 HMA2 H H 0 -1.074 0.067 -2.850 +HES HMA3 HMA3 H H 0 0.145 0.909 -2.290 +HES HAA1 HAA1 H H 0 0.002 -1.672 -3.988 +HES HAA2 HAA2 H H 0 0.611 -3.097 -3.747 +HES HBA1 HBA1 H H 0 2.768 -1.980 -3.408 +HES HBA2 HBA2 H H 0 2.075 -0.676 -3.993 +HES HMB1 HMB1 H H 0 -2.396 1.712 3.825 +HES HMB2 HMB2 H H 0 -2.105 1.585 2.282 +HES HMB3 HMB3 H H 0 -1.055 2.303 3.226 +HES HAB HAB H H 0 -1.124 -0.608 6.740 +HES HBB1 HBB1 H H 0 -1.300 2.096 6.045 +HES HBB2 HBB2 H H 0 -1.163 1.446 7.540 +HES HBB3 HBB3 H H 0 -2.581 1.337 6.726 +HES HMC1 HMC1 H H 0 0.779 -5.484 7.968 +HES HMC2 HMC2 H H 0 0.232 -4.025 7.745 +HES HMC3 HMC3 H H 0 1.776 -4.254 8.009 +HES HAC HAC H H 0 2.449 -7.889 5.345 +HES HBC1 HBC1 H H 0 2.856 -6.860 7.918 +HES HBC2 HBC2 H H 0 3.526 -8.195 7.254 +HES HBC3 HBC3 H H 0 1.945 -8.200 7.685 +HES HMD1 HMD1 H H 0 3.062 -8.938 0.117 +HES HMD2 HMD2 H H 0 3.189 -8.684 1.665 +HES HMD3 HMD3 H H 0 4.357 -8.236 0.697 +HES HAD1 HAD1 H H 0 2.237 -6.574 -2.601 +HES HAD2 HAD2 H H 0 2.863 -7.852 -1.949 +HES HBD1 HBD1 H H 0 4.855 -6.239 -1.661 +HES HBD2 HBD2 H H 0 4.189 -5.604 -2.954 loop_ _chem_comp_tree.comp_id @@ -101,181 +102,261 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HES O2D n/a CGD START -HES CGD O2D CBD . -HES O1D CGD . . -HES CBD CGD CAD . -HES HBD1 CBD . . -HES HBD2 CBD . . -HES CAD CBD C3D . -HES HAD1 CAD . . -HES HAD2 CAD . . -HES C3D CAD C4D . -HES C2D C3D C1D . -HES CMD C2D HMD1 . -HES HMD3 CMD . . -HES HMD2 CMD . . -HES HMD1 CMD . . -HES C1D C2D CHD . -HES CHD C1D HHD . -HES HHD CHD . . -HES C4D C3D ND . -HES CHA C4D HHA . -HES HHA CHA . . -HES ND C4D ZN . -HES ZN ND NA . -HES NB ZN C4B . -HES C4B NB C3B . -HES C3B C4B C2B . -HES CAB C3B CBB . -HES HAB CAB . . -HES CBB CAB HBB1 . -HES HBB3 CBB . . -HES HBB2 CBB . . -HES HBB1 CBB . . -HES C2B C3B C1B . -HES CMB C2B HMB1 . -HES HMB3 CMB . . -HES HMB2 CMB . . -HES HMB1 CMB . . -HES C1B C2B CHB . -HES CHB C1B HHB . -HES HHB CHB . . -HES NC ZN C4C . -HES C4C NC C3C . -HES C3C C4C C2C . -HES CAC C3C CBC . -HES HAC CAC . . -HES CBC CAC HBC1 . -HES HBC3 CBC . . -HES HBC2 CBC . . -HES HBC1 CBC . . -HES C2C C3C C1C . -HES CMC C2C HMC1 . -HES HMC3 CMC . . -HES HMC2 CMC . . -HES HMC1 CMC . . -HES C1C C2C CHC . -HES CHC C1C HHC . -HES HHC CHC . . -HES NA ZN C4A . -HES C4A NA C3A . -HES C3A C4A C2A . -HES CMA C3A HMA1 . -HES HMA3 CMA . . -HES HMA2 CMA . . -HES HMA1 CMA . . -HES C2A C3A CAA . -HES C1A C2A . . -HES CAA C2A CBA . -HES HAA1 CAA . . -HES HAA2 CAA . . -HES CBA CAA CGA . -HES HBA1 CBA . . -HES HBA2 CBA . . -HES CGA CBA O2A . -HES O1A CGA . . -HES O2A CGA . END -HES CHA C1A . ADD -HES CHB C4A . ADD -HES CHC C4B . ADD -HES CHD C4C . ADD -HES NA C1A . ADD -HES NB C1B . ADD -HES NC C1C . ADD -HES ND C1D . ADD +HES O2D n/a CGD START +HES CGD O2D CBD . +HES O1D CGD . . +HES CBD CGD CAD . +HES HBD1 CBD . . +HES HBD2 CBD . . +HES CAD CBD C3D . +HES HAD1 CAD . . +HES HAD2 CAD . . +HES C3D CAD C4D . +HES C2D C3D C1D . +HES CMD C2D HMD1 . +HES HMD3 CMD . . +HES HMD2 CMD . . +HES HMD1 CMD . . +HES C1D C2D CHD . +HES CHD C1D HHD . +HES HHD CHD . . +HES C4D C3D ND . +HES CHA C4D HHA . +HES HHA CHA . . +HES ND C4D ZN . +HES ZN ND NA . +HES NB ZN C4B . +HES C4B NB C3B . +HES C3B C4B C2B . +HES CAB C3B CBB . +HES HAB CAB . . +HES CBB CAB HBB1 . +HES HBB3 CBB . . +HES HBB2 CBB . . +HES HBB1 CBB . . +HES C2B C3B C1B . +HES CMB C2B HMB1 . +HES HMB3 CMB . . +HES HMB2 CMB . . +HES HMB1 CMB . . +HES C1B C2B CHB . +HES CHB C1B HHB . +HES HHB CHB . . +HES NC ZN C4C . +HES C4C NC C3C . +HES C3C C4C C2C . +HES CAC C3C CBC . +HES HAC CAC . . +HES CBC CAC HBC1 . +HES HBC3 CBC . . +HES HBC2 CBC . . +HES HBC1 CBC . . +HES C2C C3C C1C . +HES CMC C2C HMC1 . +HES HMC3 CMC . . +HES HMC2 CMC . . +HES HMC1 CMC . . +HES C1C C2C CHC . +HES CHC C1C HHC . +HES HHC CHC . . +HES NA ZN C4A . +HES C4A NA C3A . +HES C3A C4A C2A . +HES CMA C3A HMA1 . +HES HMA3 CMA . . +HES HMA2 CMA . . +HES HMA1 CMA . . +HES C2A C3A CAA . +HES C1A C2A . . +HES CAA C2A CBA . +HES HAA1 CAA . . +HES HAA2 CAA . . +HES CBA CAA CGA . +HES HBA1 CBA . . +HES HBA2 CBA . . +HES CGA CBA O2A . +HES O1A CGA . . +HES O2A CGA . END +HES CHA C1A . ADD +HES CHB C4A . ADD +HES CHC C4B . ADD +HES CHD C4C . ADD +HES NA C1A . ADD +HES NB C1B . ADD +HES NC C1C . ADD +HES ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HES CHA C(C[5a]C[5a]N[5a])2(H) +HES CHB C(C[5a]C[5a]N[5a])2(H) +HES CHC C(C[5a]C[5a]N[5a])2(H) +HES CHD C(C[5a]C[5a]N[5a])2(H) +HES NA N[5a](C[5a]C[5a]C)2{2|C<4>} +HES C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HES C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HES C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HES C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HES CMA C(C[5a]C[5a]2)(H)3 +HES CAA C(C[5a]C[5a]2)(CCHH)(H)2 +HES CBA C(CC[5a]HH)(COO)(H)2 +HES CGA C(CCHH)(O)2 +HES O1A O(CCO) +HES O2A O(CCO) +HES NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HES C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HES C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HES C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HES C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HES CMB C(C[5a]C[5a]2)(H)3 +HES CAB C(C[5a]C[5a]2)(CH3)(H) +HES CBB C(CC[5a]H)(H)3 +HES NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HES C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HES C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HES C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HES C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HES CMC C(C[5a]C[5a]2)(H)3 +HES CAC C(C[5a]C[5a]2)(CH3)(H) +HES CBC C(CC[5a]H)(H)3 +HES ND N[5a](C[5a]C[5a]C)2{2|C<4>} +HES C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HES C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HES C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HES C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HES CMD C(C[5a]C[5a]2)(H)3 +HES CAD C(C[5a]C[5a]2)(CCHH)(H)2 +HES CBD C(CC[5a]HH)(COO)(H)2 +HES CGD C(CCHH)(O)2 +HES O1D O(CCO) +HES O2D O(CCO) +HES HHA H(CC[5a]2) +HES HHB H(CC[5a]2) +HES HHC H(CC[5a]2) +HES HHD H(CC[5a]2) +HES HMA1 H(CC[5a]HH) +HES HMA2 H(CC[5a]HH) +HES HMA3 H(CC[5a]HH) +HES HAA1 H(CC[5a]CH) +HES HAA2 H(CC[5a]CH) +HES HBA1 H(CCCH) +HES HBA2 H(CCCH) +HES HMB1 H(CC[5a]HH) +HES HMB2 H(CC[5a]HH) +HES HMB3 H(CC[5a]HH) +HES HAB H(CC[5a]C) +HES HBB1 H(CCHH) +HES HBB2 H(CCHH) +HES HBB3 H(CCHH) +HES HMC1 H(CC[5a]HH) +HES HMC2 H(CC[5a]HH) +HES HMC3 H(CC[5a]HH) +HES HAC H(CC[5a]C) +HES HBC1 H(CCHH) +HES HBC2 H(CCHH) +HES HBC3 H(CCHH) +HES HMD1 H(CC[5a]HH) +HES HMD2 H(CC[5a]HH) +HES HMD3 H(CC[5a]HH) +HES HAD1 H(CC[5a]CH) +HES HAD2 H(CC[5a]CH) +HES HBD1 H(CCCH) +HES HBD2 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HES NA ZN single 2.150 0.020 2.150 0.020 -HES NB ZN single 2.150 0.020 2.150 0.020 -HES NC ZN single 2.150 0.020 2.150 0.020 -HES ZN ND single 2.150 0.020 2.150 0.020 -HES CHA C1A double 1.483 0.020 1.483 0.020 -HES CHA C4D single 1.483 0.020 1.483 0.020 -HES HHA CHA single 1.082 0.013 0.975 0.010 -HES CHB C4A double 1.483 0.020 1.483 0.020 -HES CHB C1B single 1.483 0.020 1.483 0.020 -HES HHB CHB single 1.082 0.013 0.975 0.010 -HES CHC C4B double 1.483 0.020 1.483 0.020 -HES CHC C1C single 1.483 0.020 1.483 0.020 -HES HHC CHC single 1.082 0.013 0.975 0.010 -HES CHD C4C double 1.483 0.020 1.483 0.020 -HES CHD C1D single 1.483 0.020 1.483 0.020 -HES HHD CHD single 1.082 0.013 0.975 0.010 -HES NA C1A single 1.337 0.020 1.337 0.020 -HES C4A NA single 1.337 0.020 1.337 0.020 -HES C1A C2A single 1.490 0.020 1.490 0.020 -HES C2A C3A double 1.490 0.020 1.490 0.020 -HES CAA C2A single 1.510 0.020 1.510 0.020 -HES C3A C4A single 1.490 0.020 1.490 0.020 -HES CMA C3A single 1.506 0.020 1.506 0.020 -HES HMA1 CMA single 1.089 0.010 0.989 0.005 -HES HMA2 CMA single 1.089 0.010 0.989 0.005 -HES HMA3 CMA single 1.089 0.010 0.989 0.005 -HES CBA CAA single 1.524 0.020 1.524 0.020 -HES HAA1 CAA single 1.089 0.010 0.989 0.005 -HES HAA2 CAA single 1.089 0.010 0.989 0.005 -HES CGA CBA single 1.510 0.020 1.510 0.020 -HES HBA1 CBA single 1.089 0.010 0.989 0.005 -HES HBA2 CBA single 1.089 0.010 0.989 0.005 -HES O1A CGA deloc 1.250 0.020 1.250 0.020 -HES O2A CGA deloc 1.250 0.020 1.250 0.020 -HES NB C1B single 1.337 0.020 1.337 0.020 -HES C4B NB single 1.337 0.020 1.337 0.020 -HES C1B C2B double 1.490 0.020 1.490 0.020 -HES C2B C3B single 1.490 0.020 1.490 0.020 -HES CMB C2B single 1.506 0.020 1.506 0.020 -HES C3B C4B single 1.490 0.020 1.490 0.020 -HES CAB C3B double 1.483 0.020 1.483 0.020 -HES HMB1 CMB single 1.089 0.010 0.989 0.005 -HES HMB2 CMB single 1.089 0.010 0.989 0.005 -HES HMB3 CMB single 1.089 0.010 0.989 0.005 -HES CBB CAB single 1.510 0.020 1.510 0.020 -HES HAB CAB single 1.082 0.013 0.975 0.010 -HES HBB1 CBB single 1.089 0.010 0.989 0.005 -HES HBB2 CBB single 1.089 0.010 0.989 0.005 -HES HBB3 CBB single 1.089 0.010 0.989 0.005 -HES NC C1C single 1.337 0.020 1.337 0.020 -HES C4C NC single 1.337 0.020 1.337 0.020 -HES C1C C2C double 1.490 0.020 1.490 0.020 -HES C2C C3C single 1.490 0.020 1.490 0.020 -HES CMC C2C single 1.506 0.020 1.506 0.020 -HES C3C C4C single 1.490 0.020 1.490 0.020 -HES CAC C3C double 1.483 0.020 1.483 0.020 -HES HMC1 CMC single 1.089 0.010 0.989 0.005 -HES HMC2 CMC single 1.089 0.010 0.989 0.005 -HES HMC3 CMC single 1.089 0.010 0.989 0.005 -HES CBC CAC single 1.510 0.020 1.510 0.020 -HES HAC CAC single 1.082 0.013 0.975 0.010 -HES HBC1 CBC single 1.089 0.010 0.989 0.005 -HES HBC2 CBC single 1.089 0.010 0.989 0.005 -HES HBC3 CBC single 1.089 0.010 0.989 0.005 -HES ND C1D single 1.337 0.020 1.337 0.020 -HES ND C4D single 1.337 0.020 1.337 0.020 -HES C1D C2D double 1.490 0.020 1.490 0.020 -HES C2D C3D single 1.490 0.020 1.490 0.020 -HES CMD C2D single 1.506 0.020 1.506 0.020 -HES C4D C3D double 1.490 0.020 1.490 0.020 -HES C3D CAD single 1.510 0.020 1.510 0.020 -HES HMD1 CMD single 1.089 0.010 0.989 0.005 -HES HMD2 CMD single 1.089 0.010 0.989 0.005 -HES HMD3 CMD single 1.089 0.010 0.989 0.005 -HES CAD CBD single 1.524 0.020 1.524 0.020 -HES HAD1 CAD single 1.089 0.010 0.989 0.005 -HES HAD2 CAD single 1.089 0.010 0.989 0.005 -HES CBD CGD single 1.510 0.020 1.510 0.020 -HES HBD1 CBD single 1.089 0.010 0.989 0.005 -HES HBD2 CBD single 1.089 0.010 0.989 0.005 -HES O1D CGD deloc 1.250 0.020 1.250 0.020 -HES CGD O2D deloc 1.250 0.020 1.250 0.020 +HES ZN NA SINGLE n 2.17 0.06 2.17 0.06 +HES ZN NB SINGLE n 2.17 0.06 2.17 0.06 +HES ZN NC SINGLE n 2.17 0.06 2.17 0.06 +HES ZN ND SINGLE n 2.17 0.06 2.17 0.06 +HES CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +HES CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +HES CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +HES CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 +HES CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +HES CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +HES CHD C4C DOUBLE n 1.407 0.0200 1.407 0.0200 +HES CHD C1D SINGLE n 1.393 0.0200 1.393 0.0200 +HES NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +HES NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +HES C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +HES C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +HES C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +HES C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +HES C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +HES CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +HES CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +HES CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +HES CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +HES NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +HES NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +HES C1B C2B DOUBLE y 1.379 0.0175 1.379 0.0175 +HES C2B C3B SINGLE y 1.403 0.0200 1.403 0.0200 +HES C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +HES C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +HES C3B CAB DOUBLE n 1.460 0.0196 1.460 0.0196 +HES CAB CBB SINGLE n 1.490 0.0200 1.490 0.0200 +HES NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +HES NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +HES C1C C2C DOUBLE y 1.379 0.0175 1.379 0.0175 +HES C2C C3C SINGLE y 1.403 0.0200 1.403 0.0200 +HES C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +HES C3C C4C SINGLE y 1.388 0.0111 1.388 0.0111 +HES C3C CAC DOUBLE n 1.460 0.0196 1.460 0.0196 +HES CAC CBC SINGLE n 1.490 0.0200 1.490 0.0200 +HES ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +HES ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +HES C1D C2D DOUBLE y 1.361 0.0165 1.361 0.0165 +HES C2D C3D SINGLE y 1.361 0.0149 1.361 0.0149 +HES C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +HES C3D C4D DOUBLE y 1.374 0.0147 1.374 0.0147 +HES C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +HES CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +HES CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +HES CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +HES CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +HES CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +HES CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +HES CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +HES CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +HES CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +HES CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +HES CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +HES CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +HES CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +HES CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +HES CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +HES CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +HES CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +HES CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +HES CAB HAB SINGLE n 1.085 0.0150 0.946 0.0200 +HES CBB HBB1 SINGLE n 1.092 0.0100 0.990 0.0200 +HES CBB HBB2 SINGLE n 1.092 0.0100 0.990 0.0200 +HES CBB HBB3 SINGLE n 1.092 0.0100 0.990 0.0200 +HES CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +HES CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +HES CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +HES CAC HAC SINGLE n 1.085 0.0150 0.946 0.0200 +HES CBC HBC1 SINGLE n 1.092 0.0100 0.990 0.0200 +HES CBC HBC2 SINGLE n 1.092 0.0100 0.990 0.0200 +HES CBC HBC3 SINGLE n 1.092 0.0100 0.990 0.0200 +HES CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +HES CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +HES CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +HES CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +HES CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +HES CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +HES CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -284,156 +365,156 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HES O2D CGD O1D 123.000 3.000 -HES O2D CGD CBD 118.500 3.000 -HES O1D CGD CBD 118.500 3.000 -HES CGD CBD HBD1 109.470 3.000 -HES CGD CBD HBD2 109.470 3.000 -HES CGD CBD CAD 109.470 3.000 -HES HBD1 CBD HBD2 107.900 3.000 -HES HBD1 CBD CAD 109.470 3.000 -HES HBD2 CBD CAD 109.470 3.000 -HES CBD CAD HAD1 109.470 3.000 -HES CBD CAD HAD2 109.470 3.000 -HES CBD CAD C3D 109.470 3.000 -HES HAD1 CAD HAD2 107.900 3.000 -HES HAD1 CAD C3D 109.470 3.000 -HES HAD2 CAD C3D 109.470 3.000 -HES CAD C3D C2D 126.000 3.000 -HES CAD C3D C4D 126.000 3.000 -HES C2D C3D C4D 108.000 3.000 -HES C3D C2D CMD 126.000 3.000 -HES C3D C2D C1D 108.000 3.000 -HES CMD C2D C1D 126.000 3.000 -HES C2D CMD HMD3 109.470 3.000 -HES C2D CMD HMD2 109.470 3.000 -HES C2D CMD HMD1 109.470 3.000 -HES HMD3 CMD HMD2 109.470 3.000 -HES HMD3 CMD HMD1 109.470 3.000 -HES HMD2 CMD HMD1 109.470 3.000 -HES C2D C1D CHD 117.000 3.000 -HES C2D C1D ND 108.000 3.000 -HES CHD C1D ND 108.000 3.000 -HES C1D CHD HHD 120.000 3.000 -HES C1D CHD C4C 120.000 3.000 -HES HHD CHD C4C 120.000 3.000 -HES C3D C4D CHA 117.000 3.000 -HES C3D C4D ND 108.000 3.000 -HES CHA C4D ND 108.000 3.000 -HES C4D CHA HHA 120.000 3.000 -HES C4D CHA C1A 120.000 3.000 -HES HHA CHA C1A 120.000 3.000 -HES C4D ND ZN 108.000 3.000 -HES C4D ND C1D 108.000 3.000 -HES ZN ND C1D 108.000 3.000 -HES ND ZN NB 180.000 3.000 -HES ND ZN NC 90.000 3.000 -HES ND ZN NA 90.000 3.000 -HES NB ZN NC 90.000 3.000 -HES NB ZN NA 90.000 3.000 -HES NC ZN NA 180.000 3.000 -HES ZN NB C4B 108.000 3.000 -HES ZN NB C1B 108.000 3.000 -HES C4B NB C1B 108.000 3.000 -HES NB C4B C3B 108.000 3.000 -HES NB C4B CHC 108.000 3.000 -HES C3B C4B CHC 117.000 3.000 -HES C4B C3B CAB 117.000 3.000 -HES C4B C3B C2B 108.000 3.000 -HES CAB C3B C2B 117.000 3.000 -HES C3B CAB HAB 120.000 3.000 -HES C3B CAB CBB 120.000 3.000 -HES HAB CAB CBB 120.000 3.000 -HES CAB CBB HBB3 109.470 3.000 -HES CAB CBB HBB2 109.470 3.000 -HES CAB CBB HBB1 109.470 3.000 -HES HBB3 CBB HBB2 109.470 3.000 -HES HBB3 CBB HBB1 109.470 3.000 -HES HBB2 CBB HBB1 109.470 3.000 -HES C3B C2B CMB 126.000 3.000 -HES C3B C2B C1B 108.000 3.000 -HES CMB C2B C1B 126.000 3.000 -HES C2B CMB HMB3 109.470 3.000 -HES C2B CMB HMB2 109.470 3.000 -HES C2B CMB HMB1 109.470 3.000 -HES HMB3 CMB HMB2 109.470 3.000 -HES HMB3 CMB HMB1 109.470 3.000 -HES HMB2 CMB HMB1 109.470 3.000 -HES C2B C1B CHB 117.000 3.000 -HES C2B C1B NB 108.000 3.000 -HES CHB C1B NB 108.000 3.000 -HES C1B CHB HHB 120.000 3.000 -HES C1B CHB C4A 120.000 3.000 -HES HHB CHB C4A 120.000 3.000 -HES ZN NC C4C 108.000 3.000 -HES ZN NC C1C 108.000 3.000 -HES C4C NC C1C 108.000 3.000 -HES NC C4C C3C 108.000 3.000 -HES NC C4C CHD 108.000 3.000 -HES C3C C4C CHD 117.000 3.000 -HES C4C C3C CAC 117.000 3.000 -HES C4C C3C C2C 108.000 3.000 -HES CAC C3C C2C 117.000 3.000 -HES C3C CAC HAC 120.000 3.000 -HES C3C CAC CBC 120.000 3.000 -HES HAC CAC CBC 120.000 3.000 -HES CAC CBC HBC3 109.470 3.000 -HES CAC CBC HBC2 109.470 3.000 -HES CAC CBC HBC1 109.470 3.000 -HES HBC3 CBC HBC2 109.470 3.000 -HES HBC3 CBC HBC1 109.470 3.000 -HES HBC2 CBC HBC1 109.470 3.000 -HES C3C C2C CMC 126.000 3.000 -HES C3C C2C C1C 108.000 3.000 -HES CMC C2C C1C 126.000 3.000 -HES C2C CMC HMC3 109.470 3.000 -HES C2C CMC HMC2 109.470 3.000 -HES C2C CMC HMC1 109.470 3.000 -HES HMC3 CMC HMC2 109.470 3.000 -HES HMC3 CMC HMC1 109.470 3.000 -HES HMC2 CMC HMC1 109.470 3.000 -HES C2C C1C CHC 117.000 3.000 -HES C2C C1C NC 108.000 3.000 -HES CHC C1C NC 108.000 3.000 -HES C1C CHC HHC 120.000 3.000 -HES C1C CHC C4B 120.000 3.000 -HES HHC CHC C4B 120.000 3.000 -HES ZN NA C4A 108.000 3.000 -HES ZN NA C1A 108.000 3.000 -HES C4A NA C1A 108.000 3.000 -HES NA C4A C3A 108.000 3.000 -HES NA C4A CHB 108.000 3.000 -HES C3A C4A CHB 117.000 3.000 -HES C4A C3A CMA 126.000 3.000 -HES C4A C3A C2A 108.000 3.000 -HES CMA C3A C2A 126.000 3.000 -HES C3A CMA HMA3 109.470 3.000 -HES C3A CMA HMA2 109.470 3.000 -HES C3A CMA HMA1 109.470 3.000 -HES HMA3 CMA HMA2 109.470 3.000 -HES HMA3 CMA HMA1 109.470 3.000 -HES HMA2 CMA HMA1 109.470 3.000 -HES C3A C2A C1A 108.000 3.000 -HES C3A C2A CAA 126.000 3.000 -HES C1A C2A CAA 126.000 3.000 -HES C2A C1A CHA 117.000 3.000 -HES C2A C1A NA 108.000 3.000 -HES CHA C1A NA 108.000 3.000 -HES C2A CAA HAA1 109.470 3.000 -HES C2A CAA HAA2 109.470 3.000 -HES C2A CAA CBA 109.470 3.000 -HES HAA1 CAA HAA2 107.900 3.000 -HES HAA1 CAA CBA 109.470 3.000 -HES HAA2 CAA CBA 109.470 3.000 -HES CAA CBA HBA1 109.470 3.000 -HES CAA CBA HBA2 109.470 3.000 -HES CAA CBA CGA 109.470 3.000 -HES HBA1 CBA HBA2 107.900 3.000 -HES HBA1 CBA CGA 109.470 3.000 -HES HBA2 CBA CGA 109.470 3.000 -HES CBA CGA O1A 118.500 3.000 -HES CBA CGA O2A 118.500 3.000 -HES O1A CGA O2A 123.000 3.000 +HES ZN NA C1A 127.3755 5.0 +HES ZN NA C4A 127.3755 5.0 +HES ZN NB C1B 127.1020 5.0 +HES ZN NB C4B 127.1020 5.0 +HES ZN NC C1C 127.1020 5.0 +HES ZN NC C4C 127.1020 5.0 +HES ZN ND C1D 127.3755 5.0 +HES ZN ND C4D 127.3755 5.0 +HES C1A CHA C4D 124.237 3.00 +HES C1A CHA HHA 117.882 3.00 +HES C4D CHA HHA 117.882 3.00 +HES C4A CHB C1B 124.237 3.00 +HES C4A CHB HHB 117.882 3.00 +HES C1B CHB HHB 117.882 3.00 +HES C4B CHC C1C 124.237 3.00 +HES C4B CHC HHC 117.882 3.00 +HES C1C CHC HHC 117.882 3.00 +HES C4C CHD C1D 124.237 3.00 +HES C4C CHD HHD 117.882 3.00 +HES C1D CHD HHD 117.882 3.00 +HES C1A NA C4A 105.249 3.00 +HES CHA C1A NA 122.751 3.00 +HES CHA C1A C2A 128.506 3.00 +HES NA C1A C2A 108.743 1.50 +HES C1A C2A C3A 108.632 3.00 +HES C1A C2A CAA 125.377 3.00 +HES C3A C2A CAA 125.990 1.50 +HES C2A C3A C4A 108.632 3.00 +HES C2A C3A CMA 124.744 3.00 +HES C4A C3A CMA 126.624 1.50 +HES CHB C4A NA 122.751 3.00 +HES CHB C4A C3A 128.506 3.00 +HES NA C4A C3A 108.743 1.50 +HES C3A CMA HMA1 109.572 1.50 +HES C3A CMA HMA2 109.572 1.50 +HES C3A CMA HMA3 109.572 1.50 +HES HMA1 CMA HMA2 109.322 1.87 +HES HMA1 CMA HMA3 109.322 1.87 +HES HMA2 CMA HMA3 109.322 1.87 +HES C2A CAA CBA 113.932 3.00 +HES C2A CAA HAA1 109.001 1.50 +HES C2A CAA HAA2 109.001 1.50 +HES CBA CAA HAA1 108.631 1.50 +HES CBA CAA HAA2 108.631 1.50 +HES HAA1 CAA HAA2 107.419 2.31 +HES CAA CBA CGA 114.716 3.00 +HES CAA CBA HBA1 108.790 1.50 +HES CAA CBA HBA2 108.790 1.50 +HES CGA CBA HBA1 108.586 1.50 +HES CGA CBA HBA2 108.586 1.50 +HES HBA1 CBA HBA2 107.505 1.50 +HES CBA CGA O1A 117.968 3.00 +HES CBA CGA O2A 117.968 3.00 +HES O1A CGA O2A 124.063 1.82 +HES C1B NB C4B 105.796 3.00 +HES CHB C1B NB 122.477 3.00 +HES CHB C1B C2B 128.232 3.00 +HES NB C1B C2B 109.291 1.50 +HES C1B C2B C3B 108.186 3.00 +HES C1B C2B CMB 126.778 1.50 +HES C3B C2B CMB 125.036 3.00 +HES C2B C3B C4B 107.432 3.00 +HES C2B C3B CAB 127.074 3.00 +HES C4B C3B CAB 125.494 3.00 +HES CHC C4B NB 121.757 3.00 +HES CHC C4B C3B 128.949 3.00 +HES NB C4B C3B 109.294 2.29 +HES C2B CMB HMB1 109.572 1.50 +HES C2B CMB HMB2 109.572 1.50 +HES C2B CMB HMB3 109.572 1.50 +HES HMB1 CMB HMB2 109.322 1.87 +HES HMB1 CMB HMB3 109.322 1.87 +HES HMB2 CMB HMB3 109.322 1.87 +HES C3B CAB CBB 121.447 3.00 +HES C3B CAB HAB 119.353 3.00 +HES CBB CAB HAB 119.200 3.00 +HES CAB CBB HBB1 106.817 3.00 +HES CAB CBB HBB2 106.817 3.00 +HES CAB CBB HBB3 106.817 3.00 +HES HBB1 CBB HBB2 111.860 1.50 +HES HBB1 CBB HBB3 111.860 1.50 +HES HBB2 CBB HBB3 111.860 1.50 +HES C1C NC C4C 105.796 3.00 +HES CHC C1C NC 122.477 3.00 +HES CHC C1C C2C 128.232 3.00 +HES NC C1C C2C 109.291 1.50 +HES C1C C2C C3C 108.186 3.00 +HES C1C C2C CMC 126.778 1.50 +HES C3C C2C CMC 125.036 3.00 +HES C2C C3C C4C 107.432 3.00 +HES C2C C3C CAC 127.074 3.00 +HES C4C C3C CAC 125.494 3.00 +HES CHD C4C NC 121.757 3.00 +HES CHD C4C C3C 128.949 3.00 +HES NC C4C C3C 109.294 2.29 +HES C2C CMC HMC1 109.572 1.50 +HES C2C CMC HMC2 109.572 1.50 +HES C2C CMC HMC3 109.572 1.50 +HES HMC1 CMC HMC2 109.322 1.87 +HES HMC1 CMC HMC3 109.322 1.87 +HES HMC2 CMC HMC3 109.322 1.87 +HES C3C CAC CBC 121.447 3.00 +HES C3C CAC HAC 119.353 3.00 +HES CBC CAC HAC 119.200 3.00 +HES CAC CBC HBC1 106.817 3.00 +HES CAC CBC HBC2 106.817 3.00 +HES CAC CBC HBC3 106.817 3.00 +HES HBC1 CBC HBC2 111.860 1.50 +HES HBC1 CBC HBC3 111.860 1.50 +HES HBC2 CBC HBC3 111.860 1.50 +HES C1D ND C4D 105.249 3.00 +HES CHD C1D ND 122.751 3.00 +HES CHD C1D C2D 128.506 3.00 +HES ND C1D C2D 108.743 1.50 +HES C1D C2D C3D 108.632 3.00 +HES C1D C2D CMD 126.624 1.50 +HES C3D C2D CMD 124.744 3.00 +HES C2D C3D C4D 108.632 3.00 +HES C2D C3D CAD 125.990 1.50 +HES C4D C3D CAD 125.377 3.00 +HES CHA C4D ND 122.751 3.00 +HES CHA C4D C3D 128.506 3.00 +HES ND C4D C3D 108.743 1.50 +HES C2D CMD HMD1 109.572 1.50 +HES C2D CMD HMD2 109.572 1.50 +HES C2D CMD HMD3 109.572 1.50 +HES HMD1 CMD HMD2 109.322 1.87 +HES HMD1 CMD HMD3 109.322 1.87 +HES HMD2 CMD HMD3 109.322 1.87 +HES C3D CAD CBD 113.932 3.00 +HES C3D CAD HAD1 109.001 1.50 +HES C3D CAD HAD2 109.001 1.50 +HES CBD CAD HAD1 108.631 1.50 +HES CBD CAD HAD2 108.631 1.50 +HES HAD1 CAD HAD2 107.419 2.31 +HES CAD CBD CGD 114.716 3.00 +HES CAD CBD HBD1 108.790 1.50 +HES CAD CBD HBD2 108.790 1.50 +HES CGD CBD HBD1 108.586 1.50 +HES CGD CBD HBD2 108.586 1.50 +HES HBD1 CBD HBD2 107.505 1.50 +HES CBD CGD O1D 117.968 3.00 +HES CBD CGD O2D 117.968 3.00 +HES O1D CGD O2D 124.063 1.82 +HES NA ZN ND 90.0 5.0 +HES NA ZN NB 90.0 5.0 +HES NA ZN NC 180.0 5.0 +HES ND ZN NB 180.0 5.0 +HES ND ZN NC 90.0 5.0 +HES NB ZN NC 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -445,141 +526,172 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HES var_1 O2D CGD CBD CAD 81.502 20.000 3 -HES var_2 CGD CBD CAD C3D 148.574 20.000 3 -HES var_3 CBD CAD C3D C4D 106.074 20.000 2 -HES CONST_1 CAD C3D C2D C1D 180.000 0.000 0 -HES var_4 C3D C2D CMD HMD1 -124.077 20.000 1 -HES CONST_2 C3D C2D C1D CHD 180.000 0.000 0 -HES var_5 C2D C1D CHD C4C 180.000 20.000 1 -HES var_6 C1D CHD C4C NC 0.000 20.000 1 -HES CONST_3 CAD C3D C4D ND 180.000 0.000 0 -HES var_7 C3D C4D CHA C1A 180.000 20.000 1 -HES var_8 C4D CHA C1A C2A 180.000 20.000 1 -HES CONST_4 C3D C4D ND ZN 180.000 0.000 0 -HES CONST_5 C4D ND C1D C2D 0.000 0.000 0 -HES var_9 C1D ND ZN NC 0.000 20.000 1 -HES var_10 C4B NB ZN NC 0.000 20.000 1 -HES CONST_6 ZN NB C1B C2B 180.000 0.000 0 -HES CONST_7 ZN NB C4B C3B 180.000 0.000 0 -HES CONST_8 NB C4B C3B C2B 0.000 0.000 0 -HES CONST_9 C4B C3B CAB CBB -128.760 0.000 0 -HES var_11 C3B CAB CBB HBB1 49.753 20.000 1 -HES CONST_10 C4B C3B C2B C1B 0.000 0.000 0 -HES var_12 C3B C2B CMB HMB1 -108.402 20.000 1 -HES CONST_11 C3B C2B C1B CHB 180.000 0.000 0 -HES var_13 C2B C1B CHB C4A 180.000 20.000 1 -HES var_14 C1B CHB C4A NA 0.000 20.000 1 -HES var_15 C4C NC ZN ND 0.000 20.000 1 -HES CONST_12 ZN NC C1C C2C 180.000 0.000 0 -HES CONST_13 ZN NC C4C C3C 180.000 0.000 0 -HES CONST_14 NC C4C C3C C2C 0.000 0.000 0 -HES CONST_15 C4C C3C CAC CBC -117.203 0.000 0 -HES var_16 C3C CAC CBC HBC1 -34.139 20.000 1 -HES CONST_16 C4C C3C C2C C1C 0.000 0.000 0 -HES var_17 C3C C2C CMC HMC1 -66.785 20.000 1 -HES CONST_17 C3C C2C C1C CHC 180.000 0.000 0 -HES var_18 C2C C1C CHC C4B 180.000 20.000 1 -HES var_19 C1C CHC C4B NB 0.000 20.000 1 -HES var_20 C1A NA ZN ND 0.000 20.000 1 -HES CONST_18 ZN NA C1A C2A 180.000 0.000 0 -HES CONST_19 ZN NA C4A C3A 180.000 0.000 0 -HES CONST_20 NA C4A C3A C2A 0.000 0.000 0 -HES var_21 C4A C3A CMA HMA1 -105.253 20.000 1 -HES CONST_21 C4A C3A C2A CAA 180.000 0.000 0 -HES CONST_22 C3A C2A C1A CHA 180.000 0.000 0 -HES var_22 C3A C2A CAA CBA 106.134 20.000 2 -HES var_23 C2A CAA CBA CGA 176.892 20.000 3 -HES var_24 CAA CBA CGA O2A 133.275 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -HES chir_01 ZN ND NB NC cross2 +HES sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +HES sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +HES sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +HES sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +HES const_0 CHB C1B NB C4B 180.000 0.0 1 +HES const_1 CHC C4B NB C1B 180.000 0.0 1 +HES const_2 CHB C1B C2B CMB 0.000 0.0 1 +HES const_3 CMB C2B C3B CAB 0.000 0.0 1 +HES sp2_sp3_2 C1B C2B CMB HMB1 150.000 20.0 6 +HES const_4 CAB C3B C4B CHC 0.000 0.0 1 +HES sp2_sp2_3 C2B C3B CAB CBB 180.000 5.0 2 +HES sp2_sp2_4 NB C1B CHB C4A 0.000 5.0 2 +HES sp2_sp2_5 NA C4A CHB C1B 0.000 5.0 2 +HES sp2_sp3_3 C3B CAB CBB HBB1 0.000 20.0 6 +HES const_5 CHC C1C NC C4C 180.000 0.0 1 +HES const_6 CHD C4C NC C1C 180.000 0.0 1 +HES const_7 CHC C1C C2C CMC 0.000 0.0 1 +HES const_8 CMC C2C C3C CAC 0.000 0.0 1 +HES sp2_sp3_4 C1C C2C CMC HMC1 150.000 20.0 6 +HES const_9 CAC C3C C4C CHD 0.000 0.0 1 +HES sp2_sp2_6 C2C C3C CAC CBC 180.000 5.0 2 +HES sp2_sp3_5 C3C CAC CBC HBC1 0.000 20.0 6 +HES sp2_sp2_7 NB C4B CHC C1C 0.000 5.0 2 +HES sp2_sp2_8 NC C1C CHC C4B 0.000 5.0 2 +HES const_10 CHD C1D ND C4D 180.000 0.0 1 +HES const_11 CHA C4D ND C1D 180.000 0.0 1 +HES const_12 CHD C1D C2D CMD 0.000 0.0 1 +HES const_13 CMD C2D C3D CAD 0.000 0.0 1 +HES sp2_sp3_6 C1D C2D CMD HMD1 150.000 20.0 6 +HES const_14 CAD C3D C4D CHA 0.000 0.0 1 +HES sp2_sp3_7 C2D C3D CAD CBD -90.000 20.0 6 +HES sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +HES sp2_sp3_8 O1D CGD CBD CAD 120.000 20.0 6 +HES sp2_sp2_9 NC C4C CHD C1D 0.000 5.0 2 +HES sp2_sp2_10 ND C1D CHD C4C 0.000 5.0 2 +HES const_15 CHA C1A NA C4A 180.000 0.0 1 +HES const_16 CHB C4A NA C1A 180.000 0.0 1 +HES const_17 CHA C1A C2A CAA 0.000 0.0 1 +HES sp2_sp3_9 C1A C2A CAA CBA -90.000 20.0 6 +HES const_18 CAA C2A C3A CMA 0.000 0.0 1 +HES const_19 CMA C3A C4A CHB 0.000 0.0 1 +HES sp2_sp3_10 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HES plan-1 CHA 0.020 -HES plan-1 C1A 0.020 -HES plan-1 C4D 0.020 -HES plan-1 HHA 0.020 -HES plan-2 CHB 0.020 -HES plan-2 C4A 0.020 -HES plan-2 C1B 0.020 -HES plan-2 HHB 0.020 -HES plan-3 CHC 0.020 -HES plan-3 C4B 0.020 -HES plan-3 C1C 0.020 -HES plan-3 HHC 0.020 -HES plan-4 CHD 0.020 -HES plan-4 C4C 0.020 -HES plan-4 C1D 0.020 -HES plan-4 HHD 0.020 -HES plan-5 NA 0.020 -HES plan-5 ZN 0.020 -HES plan-5 C1A 0.020 -HES plan-5 C4A 0.020 -HES plan-5 C2A 0.020 -HES plan-5 C3A 0.020 -HES plan-5 CHA 0.020 -HES plan-5 CAA 0.020 -HES plan-5 CMA 0.020 -HES plan-5 CHB 0.020 -HES plan-5 HHA 0.020 -HES plan-5 HHB 0.020 -HES plan-6 CGA 0.020 -HES plan-6 CBA 0.020 -HES plan-6 O1A 0.020 -HES plan-6 O2A 0.020 -HES plan-7 NB 0.020 -HES plan-7 ZN 0.020 -HES plan-7 C1B 0.020 -HES plan-7 C4B 0.020 -HES plan-7 C2B 0.020 -HES plan-7 C3B 0.020 -HES plan-7 CHB 0.020 -HES plan-7 CMB 0.020 -HES plan-7 CAB 0.020 -HES plan-7 CHC 0.020 -HES plan-7 CBB 0.020 -HES plan-7 HAB 0.020 -HES plan-7 HHB 0.020 -HES plan-7 HHC 0.020 -HES plan-8 NC 0.020 -HES plan-8 ZN 0.020 -HES plan-8 C1C 0.020 -HES plan-8 C4C 0.020 -HES plan-8 C2C 0.020 -HES plan-8 C3C 0.020 -HES plan-8 CHC 0.020 -HES plan-8 CMC 0.020 -HES plan-8 CAC 0.020 -HES plan-8 CHD 0.020 -HES plan-8 CBC 0.020 -HES plan-8 HAC 0.020 -HES plan-8 HHC 0.020 -HES plan-8 HHD 0.020 -HES plan-9 ND 0.020 -HES plan-9 ZN 0.020 -HES plan-9 C1D 0.020 -HES plan-9 C4D 0.020 -HES plan-9 C2D 0.020 -HES plan-9 C3D 0.020 -HES plan-9 CHD 0.020 -HES plan-9 CMD 0.020 -HES plan-9 CAD 0.020 -HES plan-9 CHA 0.020 -HES plan-9 HHD 0.020 -HES plan-9 HHA 0.020 -HES plan-10 CGD 0.020 -HES plan-10 CBD 0.020 -HES plan-10 O1D 0.020 -HES plan-10 O2D 0.020 +HES plan-13 ZN 0.060 +HES plan-13 NA 0.060 +HES plan-13 C1A 0.060 +HES plan-13 C4A 0.060 +HES plan-14 ZN 0.060 +HES plan-14 NB 0.060 +HES plan-14 C1B 0.060 +HES plan-14 C4B 0.060 +HES plan-15 ZN 0.060 +HES plan-15 NC 0.060 +HES plan-15 C1C 0.060 +HES plan-15 C4C 0.060 +HES plan-16 ZN 0.060 +HES plan-16 ND 0.060 +HES plan-16 C1D 0.060 +HES plan-16 C4D 0.060 +HES plan-1 C1B 0.020 +HES plan-1 C2B 0.020 +HES plan-1 C3B 0.020 +HES plan-1 C4B 0.020 +HES plan-1 CAB 0.020 +HES plan-1 CHB 0.020 +HES plan-1 CHC 0.020 +HES plan-1 CMB 0.020 +HES plan-1 NB 0.020 +HES plan-2 C1C 0.020 +HES plan-2 C2C 0.020 +HES plan-2 C3C 0.020 +HES plan-2 C4C 0.020 +HES plan-2 CAC 0.020 +HES plan-2 CHC 0.020 +HES plan-2 CHD 0.020 +HES plan-2 CMC 0.020 +HES plan-2 NC 0.020 +HES plan-3 C1D 0.020 +HES plan-3 C2D 0.020 +HES plan-3 C3D 0.020 +HES plan-3 C4D 0.020 +HES plan-3 CAD 0.020 +HES plan-3 CHA 0.020 +HES plan-3 CHD 0.020 +HES plan-3 CMD 0.020 +HES plan-3 ND 0.020 +HES plan-4 C1A 0.020 +HES plan-4 C2A 0.020 +HES plan-4 C3A 0.020 +HES plan-4 C4A 0.020 +HES plan-4 CAA 0.020 +HES plan-4 CHA 0.020 +HES plan-4 CHB 0.020 +HES plan-4 CMA 0.020 +HES plan-4 NA 0.020 +HES plan-5 C1A 0.020 +HES plan-5 C4D 0.020 +HES plan-5 CHA 0.020 +HES plan-5 HHA 0.020 +HES plan-6 C1B 0.020 +HES plan-6 C4A 0.020 +HES plan-6 CHB 0.020 +HES plan-6 HHB 0.020 +HES plan-7 C1C 0.020 +HES plan-7 C4B 0.020 +HES plan-7 CHC 0.020 +HES plan-7 HHC 0.020 +HES plan-8 C1D 0.020 +HES plan-8 C4C 0.020 +HES plan-8 CHD 0.020 +HES plan-8 HHD 0.020 +HES plan-9 CBA 0.020 +HES plan-9 CGA 0.020 +HES plan-9 O1A 0.020 +HES plan-9 O2A 0.020 +HES plan-10 C3B 0.020 +HES plan-10 CAB 0.020 +HES plan-10 CBB 0.020 +HES plan-10 HAB 0.020 +HES plan-11 C3C 0.020 +HES plan-11 CAC 0.020 +HES plan-11 CBC 0.020 +HES plan-11 HAC 0.020 +HES plan-12 CBD 0.020 +HES plan-12 CGD 0.020 +HES plan-12 O1D 0.020 +HES plan-12 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HES ring-1 NB YES +HES ring-1 C1B YES +HES ring-1 C2B YES +HES ring-1 C3B YES +HES ring-1 C4B YES +HES ring-2 NC YES +HES ring-2 C1C YES +HES ring-2 C2C YES +HES ring-2 C3C YES +HES ring-2 C4C YES +HES ring-3 ND YES +HES ring-3 C1D YES +HES ring-3 C2D YES +HES ring-3 C3D YES +HES ring-3 C4D YES +HES ring-4 NA YES +HES ring-4 C1A YES +HES ring-4 C2A YES +HES ring-4 C3A YES +HES ring-4 C4A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HES acedrg 311 'dictionary generator' +HES 'acedrg_database' 12 'data source' +HES rdkit 2019.09.1 'Chemoinformatics tool' +HES servalcat 0.4.93 'optimization tool' +HES metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HEV.cif b/h/HEV.cif index 198322c77..1daaa847c 100644 --- a/h/HEV.cif +++ b/h/HEV.cif @@ -7,93 +7,94 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HEV HEV '5,8-DIMETHYL-1,2,3,4-TETRAVINYLPORPH' NON-POLYMER 75 45 . +HEV HEV "5,8-DIMETHYL-1,2,3,4-TETRAVINYLPORPHINE-6,7-DIPROPIONIC ACID FERROUS COMPLEX" NON-POLYMER 74 44 . data_comp_HEV loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HEV O2D O OC -0.500 0.000 0.000 0.000 -HEV CGD C C 0.000 -0.715 -0.663 0.784 -HEV O1D O OC -0.500 -1.443 -0.255 1.716 -HEV CBD C CH2 0.000 -0.653 -2.114 0.613 -HEV HBD1 H H 0.000 -0.393 -2.347 -0.422 -HEV HBD2 H H 0.000 -1.626 -2.549 0.850 -HEV CAD C CH2 0.000 0.379 -2.677 1.523 -HEV HAD1 H H 0.000 0.604 -1.890 2.247 -HEV HAD2 H H 0.000 1.258 -2.863 0.904 -HEV C3D C CR5 0.000 -0.007 -3.964 2.268 -HEV C2D C CR5 0.000 -0.134 -5.203 1.715 -HEV CMD C CH3 0.000 0.049 -5.596 0.252 -HEV HMD3 H H 0.000 0.818 -6.322 0.171 -HEV HMD2 H H 0.000 -0.855 -6.000 -0.126 -HEV HMD1 H H 0.000 0.315 -4.741 -0.317 -HEV C1D C CR5 0.000 -0.491 -6.051 2.797 -HEV CHD C C1 0.000 -0.774 -7.388 2.687 -HEV HHD H H 0.000 -0.831 -7.796 1.693 -HEV C4D C CR5 0.000 -0.378 -4.041 3.681 -HEV CHA C C1 0.000 -0.460 -2.994 4.511 -HEV HHA H H 0.000 0.036 -2.085 4.216 -HEV ND N NR5 0.000 -0.827 -5.312 3.967 -HEV FE FE FE 0.000 -1.507 -6.012 5.661 -HEV NB N NR5 0.000 -2.106 -6.610 7.381 -HEV C4B C CR5 0.000 -2.513 -7.902 7.738 -HEV C3B C CR5 0.000 -3.046 -7.941 9.101 -HEV CAB C C1 0.000 -3.752 -9.002 9.745 -HEV HAB H H 0.000 -4.426 -8.691 10.525 -HEV CBB C C2 0.000 -3.707 -10.328 9.530 -HEV HBB2 H H 0.000 -4.318 -10.999 10.118 -HEV HBB1 H H 0.000 -3.060 -10.737 8.766 -HEV C2B C CR5 0.000 -2.990 -6.606 9.599 -HEV CMB C C1 0.000 -3.292 -6.053 10.960 -HEV HMB H H 0.000 -3.762 -5.090 11.067 -HEV CM2 C C2 0.000 -2.962 -6.788 12.058 -HEV HM22 H H 0.000 -2.488 -7.759 11.955 -HEV HM21 H H 0.000 -3.168 -6.417 13.057 -HEV C1B C CR5 0.000 -2.229 -5.897 8.576 -HEV CHB C C1 0.000 -1.724 -4.587 8.749 -HEV HHB H H 0.000 -1.145 -4.258 9.595 -HEV NC N NT 0.000 -1.210 -7.820 4.957 -HEV C4C C CR5 0.000 -0.988 -8.247 3.721 -HEV C3C C CR5 0.000 -0.869 -9.773 3.655 -HEV CAC C C1 0.000 -0.749 -10.545 2.512 -HEV HAC H H 0.000 0.174 -10.890 2.078 -HEV CBC C C2 0.000 -1.978 -10.790 2.038 -HEV HBC2 H H 0.000 -2.111 -11.382 1.143 -HEV HBC1 H H 0.000 -2.848 -10.399 2.547 -HEV C2C C CR5 0.000 -1.095 -10.175 4.873 -HEV CMC C C1 0.000 -1.226 -11.616 5.421 -HEV HMC H H 0.000 -2.108 -12.037 5.875 -HEV CM1 C C2 0.000 -0.048 -12.261 5.235 -HEV HM12 H H 0.000 0.790 -11.757 4.767 -HEV HM11 H H 0.000 0.075 -13.290 5.551 -HEV C1C C CR5 0.000 -1.465 -8.926 5.643 -HEV CHC C C1 0.000 -1.831 -8.953 6.996 -HEV HHC H H 0.000 -1.581 -9.846 7.545 -HEV NA N NR5 0.000 -1.590 -4.117 6.319 -HEV C4A C CR5 0.000 -2.125 -3.683 7.539 -HEV C3A C CR5 0.000 -1.820 -2.274 7.797 -HEV CMA C CH3 0.000 -2.250 -1.456 9.024 -HEV HMA3 H H 0.000 -1.408 -0.960 9.440 -HEV HMA2 H H 0.000 -2.973 -0.732 8.740 -HEV HMA1 H H 0.000 -2.671 -2.099 9.756 -HEV C2A C CR5 0.000 -1.241 -1.851 6.637 -HEV C1A C CR5 0.000 -1.131 -2.991 5.717 -HEV CAA C CH2 0.000 -0.758 -0.435 6.305 -HEV HAA1 H H 0.000 -1.477 0.290 6.691 -HEV HAA2 H H 0.000 -0.679 -0.326 5.222 -HEV CBA C CH2 0.000 0.619 -0.187 6.949 -HEV HBA1 H H 0.000 1.339 -0.854 6.470 -HEV HBA2 H H 0.000 0.544 -0.435 8.010 -HEV CGA C C 0.000 1.081 1.253 6.795 -HEV O1A O OC -0.500 0.801 1.833 5.723 -HEV O2A O OC -0.500 1.715 1.764 7.745 +HEV FE FE FE FE 2.00 10.870 20.387 36.478 +HEV CHA CHA C C1 0 11.428 23.282 34.786 +HEV CHB CHB C C1 0 7.538 21.067 36.524 +HEV CHC CHC C C1 0 10.293 17.343 37.907 +HEV CHD CHD C C1 0 14.236 19.852 36.650 +HEV NA NA N NRD5 -1 9.678 21.920 35.776 +HEV C1A C1A C CR5 0 10.090 23.018 35.082 +HEV C2A C2A C CR5 0 8.996 23.790 34.740 +HEV C3A C3A C CR5 0 7.894 23.161 35.238 +HEV C4A C4A C CR5 0 8.323 22.023 35.880 +HEV CMA CMA C CH3 0 6.477 23.659 35.100 +HEV CAA CAA C CH2 0 9.014 25.091 33.975 +HEV CBA CBA C CH2 0 9.195 26.327 34.852 +HEV CGA CGA C C 0 8.911 27.651 34.149 +HEV O1A O1A O O 0 9.882 28.297 33.702 +HEV O2A O2A O OC -1 7.722 28.021 34.056 +HEV NB NB N NRD5 1 9.193 19.367 37.113 +HEV C1B C1B C CR5 0 7.874 19.807 37.060 +HEV C2B C2B C CR5 0 6.995 18.867 37.597 +HEV C3B C3B C CR5 0 7.812 17.774 38.034 +HEV C4B C4B C CR5 0 9.126 18.105 37.694 +HEV CMB CMB C C1 0 5.522 19.046 37.674 +HEV CM1 CM1 C C2 0 13.408 14.849 39.532 +HEV CAB CAB C C1 0 7.278 16.527 38.623 +HEV CBB CBB C C2 0 7.795 15.620 39.419 +HEV NC NC N NRD5 -1 12.065 18.854 37.162 +HEV C1C C1C C CR5 0 11.660 17.647 37.719 +HEV C2C C2C C CR5 0 12.751 16.872 38.114 +HEV C3C C3C C CR5 0 13.922 17.626 37.768 +HEV C4C C4C C CR5 0 13.455 18.802 37.180 +HEV CMC CMC C C1 0 12.622 15.539 38.744 +HEV CM2 CM2 C C2 0 4.547 18.439 38.316 +HEV CAC CAC C C1 0 15.360 17.286 37.861 +HEV CBC CBC C C2 0 16.010 16.149 37.867 +HEV ND ND N NRD5 1 12.549 21.398 35.834 +HEV C1D C1D C CR5 0 13.849 21.019 35.985 +HEV C2D C2D C CR5 0 14.674 21.926 35.363 +HEV C3D C3D C CR5 0 13.881 22.904 34.839 +HEV C4D C4D C CR5 0 12.574 22.565 35.131 +HEV CMD CMD C CH3 0 16.179 21.875 35.284 +HEV CAD CAD C CH2 0 14.340 24.120 34.073 +HEV CBD CBD C CH2 0 14.345 23.948 32.557 +HEV CGD CGD C C 0 14.497 25.249 31.774 +HEV O1D O1D O O 0 13.460 25.812 31.365 +HEV O2D O2D O OC -1 15.652 25.686 31.583 +HEV HHA HHA H H 0 11.580 24.060 34.271 +HEV HHB HHB H H 0 6.642 21.330 36.673 +HEV HHC HHC H H 0 10.123 16.455 38.176 +HEV HHD HHD H H 0 15.167 19.768 36.793 +HEV HMA1 HMA1 H H 0 5.848 22.956 35.320 +HEV HMA2 HMA2 H H 0 6.314 23.941 34.185 +HEV HMA3 HMA3 H H 0 6.337 24.412 35.697 +HEV HAA1 HAA1 H H 0 8.184 25.189 33.461 +HEV HAA2 HAA2 H H 0 9.739 25.069 33.313 +HEV HBA1 HBA1 H H 0 10.121 26.343 35.189 +HEV HBA2 HBA2 H H 0 8.598 26.252 35.632 +HEV HMB HMB H H 0 5.173 19.725 37.120 +HEV HM11 HM11 H H 0 13.164 13.975 39.789 +HEV HM12 HM12 H H 0 14.195 15.238 39.874 +HEV HAB HAB H H 0 6.410 16.292 38.337 +HEV HBB1 HBB1 H H 0 7.292 14.856 39.648 +HEV HBB2 HBB2 H H 0 8.650 15.750 39.793 +HEV HMC HMC H H 0 11.845 15.056 38.513 +HEV HM21 HM21 H H 0 3.655 18.707 38.171 +HEV HM22 HM22 H H 0 4.737 17.763 38.944 +HEV HAC HAC H H 0 15.939 18.021 37.988 +HEV HBC1 HBC1 H H 0 16.946 16.144 37.990 +HEV HBC2 HBC2 H H 0 15.553 15.341 37.708 +HEV HMD1 HMD1 H H 0 16.486 22.297 34.466 +HEV HMD2 HMD2 H H 0 16.482 20.953 35.286 +HEV HMD3 HMD3 H H 0 16.561 22.339 36.047 +HEV HAD1 HAD1 H H 0 15.244 24.372 34.362 +HEV HAD2 HAD2 H H 0 13.763 24.882 34.298 +HEV HBD1 HBD1 H H 0 13.503 23.515 32.284 +HEV HBD2 HBD2 H H 0 15.083 23.344 32.308 loop_ _chem_comp_tree.comp_id @@ -101,181 +102,261 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HEV O2D n/a CGD START -HEV CGD O2D CBD . -HEV O1D CGD . . -HEV CBD CGD CAD . -HEV HBD1 CBD . . -HEV HBD2 CBD . . -HEV CAD CBD C3D . -HEV HAD1 CAD . . -HEV HAD2 CAD . . -HEV C3D CAD C4D . -HEV C2D C3D C1D . -HEV CMD C2D HMD1 . -HEV HMD3 CMD . . -HEV HMD2 CMD . . -HEV HMD1 CMD . . -HEV C1D C2D CHD . -HEV CHD C1D HHD . -HEV HHD CHD . . -HEV C4D C3D ND . -HEV CHA C4D HHA . -HEV HHA CHA . . -HEV ND C4D FE . -HEV FE ND NA . -HEV NB FE C4B . -HEV C4B NB C3B . -HEV C3B C4B C2B . -HEV CAB C3B CBB . -HEV HAB CAB . . -HEV CBB CAB HBB1 . -HEV HBB2 CBB . . -HEV HBB1 CBB . . -HEV C2B C3B C1B . -HEV CMB C2B CM2 . -HEV HMB CMB . . -HEV CM2 CMB HM21 . -HEV HM22 CM2 . . -HEV HM21 CM2 . . -HEV C1B C2B CHB . -HEV CHB C1B HHB . -HEV HHB CHB . . -HEV NC FE C4C . -HEV C4C NC C3C . -HEV C3C C4C C2C . -HEV CAC C3C CBC . -HEV HAC CAC . . -HEV CBC CAC HBC1 . -HEV HBC2 CBC . . -HEV HBC1 CBC . . -HEV C2C C3C C1C . -HEV CMC C2C CM1 . -HEV HMC CMC . . -HEV CM1 CMC HM11 . -HEV HM12 CM1 . . -HEV HM11 CM1 . . -HEV C1C C2C CHC . -HEV CHC C1C HHC . -HEV HHC CHC . . -HEV NA FE C4A . -HEV C4A NA C3A . -HEV C3A C4A C2A . -HEV CMA C3A HMA1 . -HEV HMA3 CMA . . -HEV HMA2 CMA . . -HEV HMA1 CMA . . -HEV C2A C3A CAA . -HEV C1A C2A . . -HEV CAA C2A CBA . -HEV HAA1 CAA . . -HEV HAA2 CAA . . -HEV CBA CAA CGA . -HEV HBA1 CBA . . -HEV HBA2 CBA . . -HEV CGA CBA O2A . -HEV O1A CGA . . -HEV O2A CGA . END -HEV CHA C1A . ADD -HEV CHB C4A . ADD -HEV CHC C4B . ADD -HEV CHD C4C . ADD -HEV NA C1A . ADD -HEV NB C1B . ADD -HEV NC C1C . ADD -HEV ND C1D . ADD +HEV O2D n/a CGD START +HEV CGD O2D CBD . +HEV O1D CGD . . +HEV CBD CGD CAD . +HEV HBD1 CBD . . +HEV HBD2 CBD . . +HEV CAD CBD C3D . +HEV HAD1 CAD . . +HEV HAD2 CAD . . +HEV C3D CAD C4D . +HEV C2D C3D C1D . +HEV CMD C2D HMD1 . +HEV HMD3 CMD . . +HEV HMD2 CMD . . +HEV HMD1 CMD . . +HEV C1D C2D CHD . +HEV CHD C1D HHD . +HEV HHD CHD . . +HEV C4D C3D ND . +HEV CHA C4D HHA . +HEV HHA CHA . . +HEV ND C4D FE . +HEV FE ND NA . +HEV NB FE C4B . +HEV C4B NB C3B . +HEV C3B C4B C2B . +HEV CAB C3B CBB . +HEV HAB CAB . . +HEV CBB CAB HBB1 . +HEV HBB2 CBB . . +HEV HBB1 CBB . . +HEV C2B C3B C1B . +HEV CMB C2B CM2 . +HEV HMB CMB . . +HEV CM2 CMB HM21 . +HEV HM22 CM2 . . +HEV HM21 CM2 . . +HEV C1B C2B CHB . +HEV CHB C1B HHB . +HEV HHB CHB . . +HEV NC FE C4C . +HEV C4C NC C3C . +HEV C3C C4C C2C . +HEV CAC C3C CBC . +HEV HAC CAC . . +HEV CBC CAC HBC1 . +HEV HBC2 CBC . . +HEV HBC1 CBC . . +HEV C2C C3C C1C . +HEV CMC C2C CM1 . +HEV HMC CMC . . +HEV CM1 CMC HM11 . +HEV HM12 CM1 . . +HEV HM11 CM1 . . +HEV C1C C2C CHC . +HEV CHC C1C HHC . +HEV HHC CHC . . +HEV NA FE C4A . +HEV C4A NA C3A . +HEV C3A C4A C2A . +HEV CMA C3A HMA1 . +HEV HMA3 CMA . . +HEV HMA2 CMA . . +HEV HMA1 CMA . . +HEV C2A C3A CAA . +HEV C1A C2A . . +HEV CAA C2A CBA . +HEV HAA1 CAA . . +HEV HAA2 CAA . . +HEV CBA CAA CGA . +HEV HBA1 CBA . . +HEV HBA2 CBA . . +HEV CGA CBA O2A . +HEV O1A CGA . . +HEV O2A CGA . END +HEV CHA C1A . ADD +HEV CHB C4A . ADD +HEV CHC C4B . ADD +HEV CHD C4C . ADD +HEV NA C1A . ADD +HEV NB C1B . ADD +HEV NC C1C . ADD +HEV ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HEV CHA C(C[5a]C[5a]N[5a])2(H) +HEV CHB C(C[5a]C[5a]N[5a])2(H) +HEV CHC C(C[5a]C[5a]N[5a])2(H) +HEV CHD C(C[5a]C[5a]N[5a])2(H) +HEV NA N[5a](C[5a]C[5a]C)2{2|C<4>} +HEV C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEV C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HEV C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEV C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEV CMA C(C[5a]C[5a]2)(H)3 +HEV CAA C(C[5a]C[5a]2)(CCHH)(H)2 +HEV CBA C(CC[5a]HH)(COO)(H)2 +HEV CGA C(CCHH)(O)2 +HEV O1A O(CCO) +HEV O2A O(CCO) +HEV NB N[5a](C[5a]C[5a]C)2{2|C<3>} +HEV C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HEV C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HEV C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HEV C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HEV CMB C(C[5a]C[5a]2)(CHH)(H) +HEV CM1 C(CC[5a]H)(H)2 +HEV CAB C(C[5a]C[5a]2)(CHH)(H) +HEV CBB C(CC[5a]H)(H)2 +HEV NC N[5a](C[5a]C[5a]C)2{2|C<3>} +HEV C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HEV C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HEV C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HEV C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HEV CMC C(C[5a]C[5a]2)(CHH)(H) +HEV CM2 C(CC[5a]H)(H)2 +HEV CAC C(C[5a]C[5a]2)(CHH)(H) +HEV CBC C(CC[5a]H)(H)2 +HEV ND N[5a](C[5a]C[5a]C)2{2|C<4>} +HEV C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEV C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEV C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HEV C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEV CMD C(C[5a]C[5a]2)(H)3 +HEV CAD C(C[5a]C[5a]2)(CCHH)(H)2 +HEV CBD C(CC[5a]HH)(COO)(H)2 +HEV CGD C(CCHH)(O)2 +HEV O1D O(CCO) +HEV O2D O(CCO) +HEV HHA H(CC[5a]2) +HEV HHB H(CC[5a]2) +HEV HHC H(CC[5a]2) +HEV HHD H(CC[5a]2) +HEV HMA1 H(CC[5a]HH) +HEV HMA2 H(CC[5a]HH) +HEV HMA3 H(CC[5a]HH) +HEV HAA1 H(CC[5a]CH) +HEV HAA2 H(CC[5a]CH) +HEV HBA1 H(CCCH) +HEV HBA2 H(CCCH) +HEV HMB H(CC[5a]C) +HEV HM11 H(CCH) +HEV HM12 H(CCH) +HEV HAB H(CC[5a]C) +HEV HBB1 H(CCH) +HEV HBB2 H(CCH) +HEV HMC H(CC[5a]C) +HEV HM21 H(CCH) +HEV HM22 H(CCH) +HEV HAC H(CC[5a]C) +HEV HBC1 H(CCH) +HEV HBC2 H(CCH) +HEV HMD1 H(CC[5a]HH) +HEV HMD2 H(CC[5a]HH) +HEV HMD3 H(CC[5a]HH) +HEV HAD1 H(CC[5a]CH) +HEV HAD2 H(CC[5a]CH) +HEV HBD1 H(CCCH) +HEV HBD2 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HEV NA FE single 2.090 0.020 2.090 0.020 -HEV NB FE single 2.090 0.020 2.090 0.020 -HEV NC FE single 1.945 0.020 1.945 0.020 -HEV FE ND single 2.090 0.020 2.090 0.020 -HEV CHA C1A double 1.483 0.020 1.483 0.020 -HEV CHA C4D single 1.483 0.020 1.483 0.020 -HEV HHA CHA single 1.082 0.013 0.975 0.010 -HEV CHB C4A double 1.483 0.020 1.483 0.020 -HEV CHB C1B single 1.483 0.020 1.483 0.020 -HEV HHB CHB single 1.082 0.013 0.975 0.010 -HEV CHC C4B double 1.483 0.020 1.483 0.020 -HEV CHC C1C single 1.483 0.020 1.483 0.020 -HEV HHC CHC single 1.082 0.013 0.975 0.010 -HEV CHD C4C single 1.483 0.020 1.483 0.020 -HEV CHD C1D double 1.483 0.020 1.483 0.020 -HEV HHD CHD single 1.082 0.013 0.975 0.010 -HEV NA C1A single 1.337 0.020 1.337 0.020 -HEV C4A NA single 1.337 0.020 1.337 0.020 -HEV C1A C2A single 1.490 0.020 1.490 0.020 -HEV C2A C3A double 1.490 0.020 1.490 0.020 -HEV CAA C2A single 1.510 0.020 1.510 0.020 -HEV C3A C4A single 1.490 0.020 1.490 0.020 -HEV CMA C3A single 1.506 0.020 1.506 0.020 -HEV HMA1 CMA single 1.089 0.010 0.989 0.005 -HEV HMA2 CMA single 1.089 0.010 0.989 0.005 -HEV HMA3 CMA single 1.089 0.010 0.989 0.005 -HEV CBA CAA single 1.524 0.020 1.524 0.020 -HEV HAA1 CAA single 1.089 0.010 0.989 0.005 -HEV HAA2 CAA single 1.089 0.010 0.989 0.005 -HEV CGA CBA single 1.510 0.020 1.510 0.020 -HEV HBA1 CBA single 1.089 0.010 0.989 0.005 -HEV HBA2 CBA single 1.089 0.010 0.989 0.005 -HEV O1A CGA deloc 1.250 0.020 1.250 0.020 -HEV O2A CGA deloc 1.250 0.020 1.250 0.020 -HEV NB C1B double 1.337 0.020 1.337 0.020 -HEV C4B NB single 1.337 0.020 1.337 0.020 -HEV C1B C2B single 1.490 0.020 1.490 0.020 -HEV C2B C3B double 1.490 0.020 1.490 0.020 -HEV CMB C2B single 1.483 0.020 1.483 0.020 -HEV C3B C4B single 1.490 0.020 1.490 0.020 -HEV CAB C3B single 1.483 0.020 1.483 0.020 -HEV CM2 CMB double 1.320 0.020 1.320 0.020 -HEV HMB CMB single 1.082 0.013 0.975 0.010 -HEV HM11 CM1 single 1.082 0.013 0.975 0.010 -HEV HM12 CM1 single 1.082 0.013 0.975 0.010 -HEV CBB CAB double 1.320 0.020 1.320 0.020 -HEV HAB CAB single 1.082 0.013 0.975 0.010 -HEV HBB1 CBB single 1.082 0.013 0.975 0.010 -HEV HBB2 CBB single 1.082 0.013 0.975 0.010 -HEV NC C1C single 1.455 0.020 1.455 0.020 -HEV C4C NC single 1.455 0.020 1.455 0.020 -HEV C1C C2C double 1.490 0.020 1.490 0.020 -HEV C2C C3C single 1.490 0.020 1.490 0.020 -HEV CMC C2C single 1.483 0.020 1.483 0.020 -HEV C3C C4C double 1.490 0.020 1.490 0.020 -HEV CAC C3C single 1.483 0.020 1.483 0.020 -HEV CM1 CMC double 1.320 0.020 1.320 0.020 -HEV HMC CMC single 1.082 0.013 0.975 0.010 -HEV HM21 CM2 single 1.082 0.013 0.975 0.010 -HEV HM22 CM2 single 1.082 0.013 0.975 0.010 -HEV CBC CAC double 1.320 0.020 1.320 0.020 -HEV HAC CAC single 1.082 0.013 0.975 0.010 -HEV HBC1 CBC single 1.082 0.013 0.975 0.010 -HEV HBC2 CBC single 1.082 0.013 0.975 0.010 -HEV ND C1D single 1.337 0.020 1.337 0.020 -HEV ND C4D double 1.337 0.020 1.337 0.020 -HEV C1D C2D single 1.490 0.020 1.490 0.020 -HEV C2D C3D double 1.490 0.020 1.490 0.020 -HEV CMD C2D single 1.506 0.020 1.506 0.020 -HEV C4D C3D single 1.490 0.020 1.490 0.020 -HEV C3D CAD single 1.510 0.020 1.510 0.020 -HEV HMD1 CMD single 1.089 0.010 0.989 0.005 -HEV HMD2 CMD single 1.089 0.010 0.989 0.005 -HEV HMD3 CMD single 1.089 0.010 0.989 0.005 -HEV CAD CBD single 1.524 0.020 1.524 0.020 -HEV HAD1 CAD single 1.089 0.010 0.989 0.005 -HEV HAD2 CAD single 1.089 0.010 0.989 0.005 -HEV CBD CGD single 1.510 0.020 1.510 0.020 -HEV HBD1 CBD single 1.089 0.010 0.989 0.005 -HEV HBD2 CBD single 1.089 0.010 0.989 0.005 -HEV O1D CGD deloc 1.250 0.020 1.250 0.020 -HEV CGD O2D deloc 1.250 0.020 1.250 0.020 +HEV FE NA SINGLE n 1.97 0.04 1.97 0.04 +HEV FE NB SINGLE n 1.97 0.04 1.97 0.04 +HEV FE NC SINGLE n 1.97 0.04 1.97 0.04 +HEV FE ND SINGLE n 1.97 0.04 1.97 0.04 +HEV CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +HEV CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +HEV CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +HEV CHB C1B SINGLE n 1.407 0.0200 1.407 0.0200 +HEV CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +HEV CHC C1C SINGLE n 1.407 0.0200 1.407 0.0200 +HEV CHD C4C SINGLE n 1.407 0.0200 1.407 0.0200 +HEV CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +HEV NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +HEV NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +HEV C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +HEV C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +HEV C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +HEV C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +HEV C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +HEV CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +HEV CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +HEV CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +HEV CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +HEV NB C1B DOUBLE y 1.388 0.0142 1.388 0.0142 +HEV NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +HEV C1B C2B SINGLE y 1.388 0.0111 1.388 0.0111 +HEV C2B C3B DOUBLE y 1.415 0.0192 1.415 0.0192 +HEV C2B CMB SINGLE n 1.463 0.0148 1.463 0.0148 +HEV C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +HEV C3B CAB SINGLE n 1.463 0.0148 1.463 0.0148 +HEV CMB CM2 DOUBLE n 1.306 0.0200 1.306 0.0200 +HEV CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +HEV NC C1C SINGLE y 1.388 0.0142 1.388 0.0142 +HEV NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +HEV C1C C2C DOUBLE y 1.388 0.0111 1.388 0.0111 +HEV C2C C3C SINGLE y 1.415 0.0192 1.415 0.0192 +HEV C2C CMC SINGLE n 1.463 0.0148 1.463 0.0148 +HEV C3C C4C DOUBLE y 1.388 0.0111 1.388 0.0111 +HEV C3C CAC SINGLE n 1.463 0.0148 1.463 0.0148 +HEV CM1 CMC DOUBLE n 1.306 0.0200 1.306 0.0200 +HEV CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +HEV ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +HEV ND C4D DOUBLE y 1.350 0.0200 1.350 0.0200 +HEV C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +HEV C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +HEV C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +HEV C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +HEV C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +HEV CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +HEV CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +HEV CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +HEV CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +HEV CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +HEV CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +HEV CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +HEV CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +HEV CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +HEV CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +HEV CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +HEV CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +HEV CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +HEV CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +HEV CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +HEV CMB HMB SINGLE n 1.085 0.0150 0.945 0.0100 +HEV CM1 HM11 SINGLE n 1.085 0.0150 0.943 0.0100 +HEV CM1 HM12 SINGLE n 1.085 0.0150 0.943 0.0100 +HEV CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +HEV CBB HBB1 SINGLE n 1.085 0.0150 0.943 0.0100 +HEV CBB HBB2 SINGLE n 1.085 0.0150 0.943 0.0100 +HEV CMC HMC SINGLE n 1.085 0.0150 0.945 0.0100 +HEV CM2 HM21 SINGLE n 1.085 0.0150 0.943 0.0100 +HEV CM2 HM22 SINGLE n 1.085 0.0150 0.943 0.0100 +HEV CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +HEV CBC HBC1 SINGLE n 1.085 0.0150 0.943 0.0100 +HEV CBC HBC2 SINGLE n 1.085 0.0150 0.943 0.0100 +HEV CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +HEV CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +HEV CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +HEV CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +HEV CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +HEV CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +HEV CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -284,150 +365,150 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HEV O2D CGD O1D 123.000 3.000 -HEV O2D CGD CBD 118.500 3.000 -HEV O1D CGD CBD 118.500 3.000 -HEV CGD CBD HBD1 109.470 3.000 -HEV CGD CBD HBD2 109.470 3.000 -HEV CGD CBD CAD 109.470 3.000 -HEV HBD1 CBD HBD2 107.900 3.000 -HEV HBD1 CBD CAD 109.470 3.000 -HEV HBD2 CBD CAD 109.470 3.000 -HEV CBD CAD HAD1 109.470 3.000 -HEV CBD CAD HAD2 109.470 3.000 -HEV CBD CAD C3D 109.470 3.000 -HEV HAD1 CAD HAD2 107.900 3.000 -HEV HAD1 CAD C3D 109.470 3.000 -HEV HAD2 CAD C3D 109.470 3.000 -HEV CAD C3D C2D 126.000 3.000 -HEV CAD C3D C4D 126.000 3.000 -HEV C2D C3D C4D 108.000 3.000 -HEV C3D C2D CMD 126.000 3.000 -HEV C3D C2D C1D 108.000 3.000 -HEV CMD C2D C1D 126.000 3.000 -HEV C2D CMD HMD3 109.470 3.000 -HEV C2D CMD HMD2 109.470 3.000 -HEV C2D CMD HMD1 109.470 3.000 -HEV HMD3 CMD HMD2 109.470 3.000 -HEV HMD3 CMD HMD1 109.470 3.000 -HEV HMD2 CMD HMD1 109.470 3.000 -HEV C2D C1D CHD 117.000 3.000 -HEV C2D C1D ND 108.000 3.000 -HEV CHD C1D ND 108.000 3.000 -HEV C1D CHD HHD 120.000 3.000 -HEV C1D CHD C4C 120.000 3.000 -HEV HHD CHD C4C 120.000 3.000 -HEV C3D C4D CHA 117.000 3.000 -HEV C3D C4D ND 108.000 3.000 -HEV CHA C4D ND 108.000 3.000 -HEV C4D CHA HHA 120.000 3.000 -HEV C4D CHA C1A 120.000 3.000 -HEV HHA CHA C1A 120.000 3.000 -HEV C4D ND FE 126.000 3.000 -HEV C4D ND C1D 108.000 3.000 -HEV FE ND C1D 126.000 3.000 -HEV ND FE NB 180.000 3.000 -HEV ND FE NC 90.000 3.000 -HEV ND FE NA 90.000 3.000 -HEV NB FE NC 90.000 3.000 -HEV NB FE NA 90.000 3.000 -HEV NC FE NA 180.000 3.000 -HEV FE NB C4B 126.000 3.000 -HEV FE NB C1B 126.000 3.000 -HEV C4B NB C1B 108.000 3.000 -HEV NB C4B C3B 108.000 3.000 -HEV NB C4B CHC 108.000 3.000 -HEV C3B C4B CHC 117.000 3.000 -HEV C4B C3B CAB 117.000 3.000 -HEV C4B C3B C2B 108.000 3.000 -HEV CAB C3B C2B 117.000 3.000 -HEV C3B CAB HAB 120.000 3.000 -HEV C3B CAB CBB 120.000 3.000 -HEV HAB CAB CBB 120.000 3.000 -HEV CAB CBB HBB2 120.000 3.000 -HEV CAB CBB HBB1 120.000 3.000 -HEV HBB2 CBB HBB1 120.000 3.000 -HEV C3B C2B CMB 117.000 3.000 -HEV C3B C2B C1B 108.000 3.000 -HEV CMB C2B C1B 117.000 3.000 -HEV C2B CMB HMB 120.000 3.000 -HEV C2B CMB CM2 120.000 3.000 -HEV HMB CMB CM2 120.000 3.000 -HEV CMB CM2 HM22 120.000 3.000 -HEV CMB CM2 HM21 120.000 3.000 -HEV HM22 CM2 HM21 120.000 3.000 -HEV C2B C1B CHB 117.000 3.000 -HEV C2B C1B NB 108.000 3.000 -HEV CHB C1B NB 108.000 3.000 -HEV C1B CHB HHB 120.000 3.000 -HEV C1B CHB C4A 120.000 3.000 -HEV HHB CHB C4A 120.000 3.000 -HEV FE NC C4C 109.500 3.000 -HEV FE NC C1C 109.500 3.000 -HEV C4C NC C1C 109.500 3.000 -HEV NC C4C C3C 108.000 3.000 -HEV NC C4C CHD 108.000 3.000 -HEV C3C C4C CHD 117.000 3.000 -HEV C4C C3C CAC 117.000 3.000 -HEV C4C C3C C2C 108.000 3.000 -HEV CAC C3C C2C 117.000 3.000 -HEV C3C CAC HAC 120.000 3.000 -HEV C3C CAC CBC 120.000 3.000 -HEV HAC CAC CBC 120.000 3.000 -HEV CAC CBC HBC2 120.000 3.000 -HEV CAC CBC HBC1 120.000 3.000 -HEV HBC2 CBC HBC1 120.000 3.000 -HEV C3C C2C CMC 117.000 3.000 -HEV C3C C2C C1C 108.000 3.000 -HEV CMC C2C C1C 117.000 3.000 -HEV C2C CMC HMC 120.000 3.000 -HEV C2C CMC CM1 120.000 3.000 -HEV HMC CMC CM1 120.000 3.000 -HEV CMC CM1 HM12 120.000 3.000 -HEV CMC CM1 HM11 120.000 3.000 -HEV HM12 CM1 HM11 120.000 3.000 -HEV C2C C1C CHC 117.000 3.000 -HEV C2C C1C NC 108.000 3.000 -HEV CHC C1C NC 108.000 3.000 -HEV C1C CHC HHC 120.000 3.000 -HEV C1C CHC C4B 120.000 3.000 -HEV HHC CHC C4B 120.000 3.000 -HEV FE NA C4A 126.000 3.000 -HEV FE NA C1A 126.000 3.000 -HEV C4A NA C1A 108.000 3.000 -HEV NA C4A C3A 108.000 3.000 -HEV NA C4A CHB 108.000 3.000 -HEV C3A C4A CHB 117.000 3.000 -HEV C4A C3A CMA 126.000 3.000 -HEV C4A C3A C2A 108.000 3.000 -HEV CMA C3A C2A 126.000 3.000 -HEV C3A CMA HMA3 109.470 3.000 -HEV C3A CMA HMA2 109.470 3.000 -HEV C3A CMA HMA1 109.470 3.000 -HEV HMA3 CMA HMA2 109.470 3.000 -HEV HMA3 CMA HMA1 109.470 3.000 -HEV HMA2 CMA HMA1 109.470 3.000 -HEV C3A C2A C1A 108.000 3.000 -HEV C3A C2A CAA 126.000 3.000 -HEV C1A C2A CAA 126.000 3.000 -HEV C2A C1A CHA 117.000 3.000 -HEV C2A C1A NA 108.000 3.000 -HEV CHA C1A NA 108.000 3.000 -HEV C2A CAA HAA1 109.470 3.000 -HEV C2A CAA HAA2 109.470 3.000 -HEV C2A CAA CBA 109.470 3.000 -HEV HAA1 CAA HAA2 107.900 3.000 -HEV HAA1 CAA CBA 109.470 3.000 -HEV HAA2 CAA CBA 109.470 3.000 -HEV CAA CBA HBA1 109.470 3.000 -HEV CAA CBA HBA2 109.470 3.000 -HEV CAA CBA CGA 109.470 3.000 -HEV HBA1 CBA HBA2 107.900 3.000 -HEV HBA1 CBA CGA 109.470 3.000 -HEV HBA2 CBA CGA 109.470 3.000 -HEV CBA CGA O1A 118.500 3.000 -HEV CBA CGA O2A 118.500 3.000 -HEV O1A CGA O2A 123.000 3.000 +HEV FE NA C1A 127.3755 5.0 +HEV FE NA C4A 127.3755 5.0 +HEV FE NB C1B 126.9645 5.0 +HEV FE NB C4B 126.9645 5.0 +HEV FE NC C1C 126.9645 5.0 +HEV FE NC C4C 126.9645 5.0 +HEV FE ND C1D 127.3755 5.0 +HEV FE ND C4D 127.3755 5.0 +HEV C1A CHA C4D 124.237 3.00 +HEV C1A CHA HHA 117.882 3.00 +HEV C4D CHA HHA 117.882 3.00 +HEV C4A CHB C1B 124.237 3.00 +HEV C4A CHB HHB 117.882 3.00 +HEV C1B CHB HHB 117.882 3.00 +HEV C4B CHC C1C 124.237 3.00 +HEV C4B CHC HHC 117.882 3.00 +HEV C1C CHC HHC 117.882 3.00 +HEV C4C CHD C1D 124.237 3.00 +HEV C4C CHD HHD 117.882 3.00 +HEV C1D CHD HHD 117.882 3.00 +HEV C1A NA C4A 105.249 3.00 +HEV CHA C1A NA 122.751 3.00 +HEV CHA C1A C2A 128.506 3.00 +HEV NA C1A C2A 108.743 1.50 +HEV C1A C2A C3A 108.632 3.00 +HEV C1A C2A CAA 125.377 3.00 +HEV C3A C2A CAA 125.990 1.50 +HEV C2A C3A C4A 108.632 3.00 +HEV C2A C3A CMA 124.744 3.00 +HEV C4A C3A CMA 126.624 1.50 +HEV CHB C4A NA 122.751 3.00 +HEV CHB C4A C3A 128.506 3.00 +HEV NA C4A C3A 108.743 1.50 +HEV C3A CMA HMA1 109.572 1.50 +HEV C3A CMA HMA2 109.572 1.50 +HEV C3A CMA HMA3 109.572 1.50 +HEV HMA1 CMA HMA2 109.322 1.87 +HEV HMA1 CMA HMA3 109.322 1.87 +HEV HMA2 CMA HMA3 109.322 1.87 +HEV C2A CAA CBA 113.932 3.00 +HEV C2A CAA HAA1 109.001 1.50 +HEV C2A CAA HAA2 109.001 1.50 +HEV CBA CAA HAA1 108.631 1.50 +HEV CBA CAA HAA2 108.631 1.50 +HEV HAA1 CAA HAA2 107.419 2.31 +HEV CAA CBA CGA 114.716 3.00 +HEV CAA CBA HBA1 108.790 1.50 +HEV CAA CBA HBA2 108.790 1.50 +HEV CGA CBA HBA1 108.586 1.50 +HEV CGA CBA HBA2 108.586 1.50 +HEV HBA1 CBA HBA2 107.505 1.50 +HEV CBA CGA O1A 117.968 3.00 +HEV CBA CGA O2A 117.968 3.00 +HEV O1A CGA O2A 124.063 1.82 +HEV C1B NB C4B 106.071 3.00 +HEV CHB C1B NB 121.619 3.00 +HEV CHB C1B C2B 128.811 3.00 +HEV NB C1B C2B 109.569 2.29 +HEV C1B C2B C3B 107.395 3.00 +HEV C1B C2B CMB 126.847 3.00 +HEV C3B C2B CMB 125.758 3.00 +HEV C2B C3B C4B 107.395 3.00 +HEV C2B C3B CAB 125.758 3.00 +HEV C4B C3B CAB 126.847 3.00 +HEV CHC C4B NB 121.619 3.00 +HEV CHC C4B C3B 128.811 3.00 +HEV NB C4B C3B 109.569 2.29 +HEV C2B CMB CM2 127.109 3.00 +HEV C2B CMB HMB 116.019 1.61 +HEV CM2 CMB HMB 116.872 2.59 +HEV CMC CM1 HM11 119.970 1.50 +HEV CMC CM1 HM12 119.970 1.50 +HEV HM11 CM1 HM12 120.061 1.50 +HEV C3B CAB CBB 127.109 3.00 +HEV C3B CAB HAB 116.019 1.61 +HEV CBB CAB HAB 116.872 2.59 +HEV CAB CBB HBB1 119.970 1.50 +HEV CAB CBB HBB2 119.970 1.50 +HEV HBB1 CBB HBB2 120.061 1.50 +HEV C1C NC C4C 106.071 3.00 +HEV CHC C1C NC 121.619 3.00 +HEV CHC C1C C2C 128.811 3.00 +HEV NC C1C C2C 109.569 2.29 +HEV C1C C2C C3C 107.395 3.00 +HEV C1C C2C CMC 126.847 3.00 +HEV C3C C2C CMC 125.758 3.00 +HEV C2C C3C C4C 107.395 3.00 +HEV C2C C3C CAC 125.758 3.00 +HEV C4C C3C CAC 126.847 3.00 +HEV CHD C4C NC 121.619 3.00 +HEV CHD C4C C3C 128.811 3.00 +HEV NC C4C C3C 109.569 2.29 +HEV C2C CMC CM1 127.109 3.00 +HEV C2C CMC HMC 116.019 1.61 +HEV CM1 CMC HMC 116.872 2.59 +HEV CMB CM2 HM21 119.970 1.50 +HEV CMB CM2 HM22 119.970 1.50 +HEV HM21 CM2 HM22 120.061 1.50 +HEV C3C CAC CBC 127.109 3.00 +HEV C3C CAC HAC 116.019 1.61 +HEV CBC CAC HAC 116.872 2.59 +HEV CAC CBC HBC1 119.970 1.50 +HEV CAC CBC HBC2 119.970 1.50 +HEV HBC1 CBC HBC2 120.061 1.50 +HEV C1D ND C4D 105.249 3.00 +HEV CHD C1D ND 122.751 3.00 +HEV CHD C1D C2D 128.506 3.00 +HEV ND C1D C2D 108.743 1.50 +HEV C1D C2D C3D 108.632 3.00 +HEV C1D C2D CMD 126.624 1.50 +HEV C3D C2D CMD 124.744 3.00 +HEV C2D C3D C4D 108.632 3.00 +HEV C2D C3D CAD 125.990 1.50 +HEV C4D C3D CAD 125.377 3.00 +HEV CHA C4D ND 122.751 3.00 +HEV CHA C4D C3D 128.506 3.00 +HEV ND C4D C3D 108.743 1.50 +HEV C2D CMD HMD1 109.572 1.50 +HEV C2D CMD HMD2 109.572 1.50 +HEV C2D CMD HMD3 109.572 1.50 +HEV HMD1 CMD HMD2 109.322 1.87 +HEV HMD1 CMD HMD3 109.322 1.87 +HEV HMD2 CMD HMD3 109.322 1.87 +HEV C3D CAD CBD 113.932 3.00 +HEV C3D CAD HAD1 109.001 1.50 +HEV C3D CAD HAD2 109.001 1.50 +HEV CBD CAD HAD1 108.631 1.50 +HEV CBD CAD HAD2 108.631 1.50 +HEV HAD1 CAD HAD2 107.419 2.31 +HEV CAD CBD CGD 114.716 3.00 +HEV CAD CBD HBD1 108.790 1.50 +HEV CAD CBD HBD2 108.790 1.50 +HEV CGD CBD HBD1 108.586 1.50 +HEV CGD CBD HBD2 108.586 1.50 +HEV HBD1 CBD HBD2 107.505 1.50 +HEV CBD CGD O1D 117.968 3.00 +HEV CBD CGD O2D 117.968 3.00 +HEV O1D CGD O2D 124.063 1.82 +HEV ND FE NA 90.11 6.07 +HEV ND FE NB 180.0 9.39 +HEV ND FE NC 90.11 6.07 +HEV NA FE NB 90.11 6.07 +HEV NA FE NC 180.0 9.39 +HEV NB FE NC 90.11 6.07 loop_ _chem_comp_tor.comp_id @@ -439,167 +520,198 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HEV var_1 O2D CGD CBD CAD 93.040 20.000 3 -HEV var_2 CGD CBD CAD C3D 136.842 20.000 3 -HEV var_3 CBD CAD C3D C4D -104.325 20.000 2 -HEV CONST_1 CAD C3D C2D C1D 180.000 0.000 0 -HEV var_4 C3D C2D CMD HMD1 0.674 20.000 1 -HEV CONST_2 C3D C2D C1D CHD 180.000 0.000 0 -HEV var_5 C2D C1D CHD C4C 180.000 20.000 1 -HEV var_6 C1D CHD C4C NC 0.000 20.000 1 -HEV CONST_3 CAD C3D C4D ND 180.000 0.000 0 -HEV var_7 C3D C4D CHA C1A 150.000 20.000 1 -HEV var_8 C4D CHA C1A C2A 180.000 20.000 1 -HEV CONST_4 C3D C4D ND FE 180.000 0.000 0 -HEV CONST_5 C4D ND C1D C2D 0.000 0.000 0 -HEV var_9 C1D ND FE NC 0.000 20.000 1 -HEV var_10 C4B NB FE NC 0.000 20.000 1 -HEV CONST_6 FE NB C1B C2B 180.000 0.000 0 -HEV CONST_7 FE NB C4B C3B 180.000 0.000 0 -HEV CONST_8 NB C4B C3B C2B 0.000 0.000 0 -HEV var_11 C4B C3B CAB CBB 27.104 20.000 1 -HEV CONST_9 C3B CAB CBB HBB1 -0.017 0.000 0 -HEV CONST_10 C4B C3B C2B C1B 0.000 0.000 0 -HEV var_12 C3B C2B CMB CM2 36.698 20.000 1 -HEV CONST_11 C2B CMB CM2 HM21 -179.980 0.000 0 -HEV CONST_12 C3B C2B C1B CHB 180.000 0.000 0 -HEV var_13 C2B C1B CHB C4A 180.000 20.000 1 -HEV var_14 C1B CHB C4A NA 0.000 20.000 1 -HEV var_15 C4C NC FE ND 0.000 20.000 1 -HEV CONST_13 FE NC C1C C2C 180.000 0.000 0 -HEV CONST_14 FE NC C4C C3C 180.000 0.000 0 -HEV CONST_15 NC C4C C3C C2C 0.000 0.000 0 -HEV var_16 C4C C3C CAC CBC -85.297 20.000 1 -HEV CONST_16 C3C CAC CBC HBC1 -0.004 0.000 0 -HEV CONST_17 C4C C3C C2C C1C 0.000 0.000 0 -HEV var_17 C3C C2C CMC CM1 62.721 20.000 1 -HEV CONST_18 C2C CMC CM1 HM11 179.983 0.000 0 -HEV CONST_19 C3C C2C C1C CHC 180.000 0.000 0 -HEV var_18 C2C C1C CHC C4B 180.000 20.000 1 -HEV var_19 C1C CHC C4B NB 0.000 20.000 1 -HEV var_20 C1A NA FE ND 0.000 20.000 1 -HEV CONST_20 FE NA C1A C2A 180.000 0.000 0 -HEV CONST_21 FE NA C4A C3A 180.000 0.000 0 -HEV CONST_22 NA C4A C3A C2A 0.000 0.000 0 -HEV var_21 C4A C3A CMA HMA1 9.487 20.000 1 -HEV CONST_23 C4A C3A C2A CAA 180.000 0.000 0 -HEV CONST_24 C3A C2A C1A CHA 180.000 0.000 0 -HEV var_22 C3A C2A CAA CBA 79.915 20.000 2 -HEV var_23 C2A CAA CBA CGA -173.279 20.000 3 -HEV var_24 CAA CBA CGA O2A 143.625 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -HEV chir_01 NC FE C1C C4C negativ -HEV chir_02 FE ND NB NC cross2 +HEV sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +HEV sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +HEV sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +HEV sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +HEV const_0 CHB C1B NB C4B 180.000 0.0 1 +HEV const_1 CHC C4B NB C1B 180.000 0.0 1 +HEV const_2 CHB C1B C2B CMB 0.000 0.0 1 +HEV const_3 CMB C2B C3B CAB 0.000 0.0 1 +HEV sp2_sp2_3 C1B C2B CMB CM2 180.000 5.0 2 +HEV const_4 CAB C3B C4B CHC 0.000 0.0 1 +HEV sp2_sp2_4 C2B C3B CAB CBB 180.000 5.0 2 +HEV sp2_sp2_5 NB C1B CHB C4A 0.000 5.0 2 +HEV sp2_sp2_6 NA C4A CHB C1B 0.000 5.0 2 +HEV sp2_sp2_7 HM21 CM2 CMB C2B 180.000 5.0 2 +HEV sp2_sp2_8 HM11 CM1 CMC C2C 180.000 5.0 2 +HEV sp2_sp2_9 C3B CAB CBB HBB1 180.000 5.0 2 +HEV const_5 CHC C1C NC C4C 180.000 0.0 1 +HEV const_6 CHD C4C NC C1C 180.000 0.0 1 +HEV const_7 CHC C1C C2C CMC 0.000 0.0 1 +HEV const_8 CMC C2C C3C CAC 0.000 0.0 1 +HEV sp2_sp2_10 C1C C2C CMC CM1 180.000 5.0 2 +HEV const_9 CAC C3C C4C CHD 0.000 0.0 1 +HEV sp2_sp2_11 C2C C3C CAC CBC 180.000 5.0 2 +HEV sp2_sp2_12 NB C4B CHC C1C 0.000 5.0 2 +HEV sp2_sp2_13 NC C1C CHC C4B 0.000 5.0 2 +HEV sp2_sp2_14 C3C CAC CBC HBC1 180.000 5.0 2 +HEV const_10 CHD C1D ND C4D 180.000 0.0 1 +HEV const_11 CHA C4D ND C1D 180.000 0.0 1 +HEV const_12 CHD C1D C2D CMD 0.000 0.0 1 +HEV const_13 CMD C2D C3D CAD 0.000 0.0 1 +HEV sp2_sp3_2 C1D C2D CMD HMD1 150.000 20.0 6 +HEV const_14 CAD C3D C4D CHA 0.000 0.0 1 +HEV sp2_sp3_3 C2D C3D CAD CBD -90.000 20.0 6 +HEV sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +HEV sp2_sp2_15 NC C4C CHD C1D 0.000 5.0 2 +HEV sp2_sp2_16 ND C1D CHD C4C 0.000 5.0 2 +HEV sp2_sp3_4 O1D CGD CBD CAD 120.000 20.0 6 +HEV const_15 CHA C1A NA C4A 180.000 0.0 1 +HEV const_16 CHB C4A NA C1A 180.000 0.0 1 +HEV const_17 CHA C1A C2A CAA 0.000 0.0 1 +HEV sp2_sp3_5 C1A C2A CAA CBA -90.000 20.0 6 +HEV const_18 CAA C2A C3A CMA 0.000 0.0 1 +HEV const_19 CMA C3A C4A CHB 0.000 0.0 1 +HEV sp2_sp3_6 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HEV plan-1 CHA 0.020 -HEV plan-1 C1A 0.020 -HEV plan-1 C4D 0.020 -HEV plan-1 HHA 0.020 -HEV plan-2 CHB 0.020 -HEV plan-2 C4A 0.020 -HEV plan-2 C1B 0.020 -HEV plan-2 HHB 0.020 -HEV plan-3 CHC 0.020 -HEV plan-3 C4B 0.020 -HEV plan-3 C1C 0.020 -HEV plan-3 HHC 0.020 -HEV plan-4 CHD 0.020 -HEV plan-4 C4C 0.020 -HEV plan-4 C1D 0.020 -HEV plan-4 HHD 0.020 -HEV plan-5 NA 0.020 -HEV plan-5 FE 0.020 -HEV plan-5 C1A 0.020 -HEV plan-5 C4A 0.020 -HEV plan-5 C2A 0.020 -HEV plan-5 C3A 0.020 -HEV plan-5 CHA 0.020 -HEV plan-5 CAA 0.020 -HEV plan-5 CMA 0.020 -HEV plan-5 CHB 0.020 -HEV plan-5 HHA 0.020 -HEV plan-5 HHB 0.020 -HEV plan-6 CGA 0.020 -HEV plan-6 CBA 0.020 -HEV plan-6 O1A 0.020 -HEV plan-6 O2A 0.020 -HEV plan-7 NB 0.020 -HEV plan-7 FE 0.020 -HEV plan-7 C1B 0.020 -HEV plan-7 C4B 0.020 -HEV plan-7 C2B 0.020 -HEV plan-7 C3B 0.020 -HEV plan-7 CHB 0.020 -HEV plan-7 CMB 0.020 -HEV plan-7 CAB 0.020 -HEV plan-7 CHC 0.020 -HEV plan-7 HHB 0.020 -HEV plan-7 HMB 0.020 -HEV plan-7 HAB 0.020 -HEV plan-7 HHC 0.020 -HEV plan-8 CMB 0.020 -HEV plan-8 C2B 0.020 -HEV plan-8 CM2 0.020 -HEV plan-8 HMB 0.020 -HEV plan-8 HM21 0.020 -HEV plan-8 HM22 0.020 -HEV plan-9 CM1 0.020 -HEV plan-9 CMC 0.020 -HEV plan-9 HM11 0.020 -HEV plan-9 HM12 0.020 -HEV plan-9 C2C 0.020 -HEV plan-9 HMC 0.020 -HEV plan-10 CAB 0.020 -HEV plan-10 C3B 0.020 -HEV plan-10 CBB 0.020 -HEV plan-10 HAB 0.020 -HEV plan-10 HBB1 0.020 -HEV plan-10 HBB2 0.020 -HEV plan-11 C1C 0.020 -HEV plan-11 CHC 0.020 -HEV plan-11 NC 0.020 -HEV plan-11 C2C 0.020 -HEV plan-11 C3C 0.020 -HEV plan-11 C4C 0.020 -HEV plan-11 CMC 0.020 -HEV plan-11 CAC 0.020 -HEV plan-11 CHD 0.020 -HEV plan-11 HHC 0.020 -HEV plan-11 HMC 0.020 -HEV plan-11 HAC 0.020 -HEV plan-11 HHD 0.020 -HEV plan-12 CAC 0.020 -HEV plan-12 C3C 0.020 -HEV plan-12 CBC 0.020 -HEV plan-12 HAC 0.020 -HEV plan-12 HBC1 0.020 -HEV plan-12 HBC2 0.020 -HEV plan-13 ND 0.020 -HEV plan-13 FE 0.020 -HEV plan-13 C1D 0.020 -HEV plan-13 C4D 0.020 -HEV plan-13 C2D 0.020 -HEV plan-13 C3D 0.020 -HEV plan-13 CHD 0.020 -HEV plan-13 CMD 0.020 -HEV plan-13 CAD 0.020 -HEV plan-13 CHA 0.020 -HEV plan-13 HHD 0.020 -HEV plan-13 HHA 0.020 -HEV plan-14 CGD 0.020 -HEV plan-14 CBD 0.020 -HEV plan-14 O1D 0.020 -HEV plan-14 O2D 0.020 +HEV plan-19 FE 0.060 +HEV plan-19 NA 0.060 +HEV plan-19 C1A 0.060 +HEV plan-19 C4A 0.060 +HEV plan-20 FE 0.060 +HEV plan-20 NB 0.060 +HEV plan-20 C1B 0.060 +HEV plan-20 C4B 0.060 +HEV plan-21 FE 0.060 +HEV plan-21 NC 0.060 +HEV plan-21 C1C 0.060 +HEV plan-21 C4C 0.060 +HEV plan-22 FE 0.060 +HEV plan-22 ND 0.060 +HEV plan-22 C1D 0.060 +HEV plan-22 C4D 0.060 +HEV plan-1 C1B 0.020 +HEV plan-1 C2B 0.020 +HEV plan-1 C3B 0.020 +HEV plan-1 C4B 0.020 +HEV plan-1 CAB 0.020 +HEV plan-1 CHB 0.020 +HEV plan-1 CHC 0.020 +HEV plan-1 CMB 0.020 +HEV plan-1 NB 0.020 +HEV plan-2 C1C 0.020 +HEV plan-2 C2C 0.020 +HEV plan-2 C3C 0.020 +HEV plan-2 C4C 0.020 +HEV plan-2 CAC 0.020 +HEV plan-2 CHC 0.020 +HEV plan-2 CHD 0.020 +HEV plan-2 CMC 0.020 +HEV plan-2 NC 0.020 +HEV plan-3 C1D 0.020 +HEV plan-3 C2D 0.020 +HEV plan-3 C3D 0.020 +HEV plan-3 C4D 0.020 +HEV plan-3 CAD 0.020 +HEV plan-3 CHA 0.020 +HEV plan-3 CHD 0.020 +HEV plan-3 CMD 0.020 +HEV plan-3 ND 0.020 +HEV plan-4 C1A 0.020 +HEV plan-4 C2A 0.020 +HEV plan-4 C3A 0.020 +HEV plan-4 C4A 0.020 +HEV plan-4 CAA 0.020 +HEV plan-4 CHA 0.020 +HEV plan-4 CHB 0.020 +HEV plan-4 CMA 0.020 +HEV plan-4 NA 0.020 +HEV plan-5 C1A 0.020 +HEV plan-5 C4D 0.020 +HEV plan-5 CHA 0.020 +HEV plan-5 HHA 0.020 +HEV plan-6 C1B 0.020 +HEV plan-6 C4A 0.020 +HEV plan-6 CHB 0.020 +HEV plan-6 HHB 0.020 +HEV plan-7 C1C 0.020 +HEV plan-7 C4B 0.020 +HEV plan-7 CHC 0.020 +HEV plan-7 HHC 0.020 +HEV plan-8 C1D 0.020 +HEV plan-8 C4C 0.020 +HEV plan-8 CHD 0.020 +HEV plan-8 HHD 0.020 +HEV plan-9 CBA 0.020 +HEV plan-9 CGA 0.020 +HEV plan-9 O1A 0.020 +HEV plan-9 O2A 0.020 +HEV plan-10 C2B 0.020 +HEV plan-10 CM2 0.020 +HEV plan-10 CMB 0.020 +HEV plan-10 HMB 0.020 +HEV plan-11 CM1 0.020 +HEV plan-11 CMC 0.020 +HEV plan-11 HM11 0.020 +HEV plan-11 HM12 0.020 +HEV plan-12 C3B 0.020 +HEV plan-12 CAB 0.020 +HEV plan-12 CBB 0.020 +HEV plan-12 HAB 0.020 +HEV plan-13 CAB 0.020 +HEV plan-13 CBB 0.020 +HEV plan-13 HBB1 0.020 +HEV plan-13 HBB2 0.020 +HEV plan-14 C2C 0.020 +HEV plan-14 CM1 0.020 +HEV plan-14 CMC 0.020 +HEV plan-14 HMC 0.020 +HEV plan-15 CM2 0.020 +HEV plan-15 CMB 0.020 +HEV plan-15 HM21 0.020 +HEV plan-15 HM22 0.020 +HEV plan-16 C3C 0.020 +HEV plan-16 CAC 0.020 +HEV plan-16 CBC 0.020 +HEV plan-16 HAC 0.020 +HEV plan-17 CAC 0.020 +HEV plan-17 CBC 0.020 +HEV plan-17 HBC1 0.020 +HEV plan-17 HBC2 0.020 +HEV plan-18 CBD 0.020 +HEV plan-18 CGD 0.020 +HEV plan-18 O1D 0.020 +HEV plan-18 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HEV ring-1 NB YES +HEV ring-1 C1B YES +HEV ring-1 C2B YES +HEV ring-1 C3B YES +HEV ring-1 C4B YES +HEV ring-2 NC YES +HEV ring-2 C1C YES +HEV ring-2 C2C YES +HEV ring-2 C3C YES +HEV ring-2 C4C YES +HEV ring-3 ND YES +HEV ring-3 C1D YES +HEV ring-3 C2D YES +HEV ring-3 C3D YES +HEV ring-3 C4D YES +HEV ring-4 NA YES +HEV ring-4 C1A YES +HEV ring-4 C2A YES +HEV ring-4 C3A YES +HEV ring-4 C4A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HEV acedrg 311 'dictionary generator' +HEV 'acedrg_database' 12 'data source' +HEV rdkit 2019.09.1 'Chemoinformatics tool' +HEV servalcat 0.4.93 'optimization tool' +HEV metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HF3.cif b/h/HF3.cif index 501c59902..259747e19 100644 --- a/h/HF3.cif +++ b/h/HF3.cif @@ -7,41 +7,45 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HF3 HF3 'SMALLEST HF-OXO-PHOSPHATE CLUSTER HF' NON-POLYMER 26 19 . +HF3 HF3 "SMALLEST HF-OXO-PHOSPHATE CLUSTER HF3" NON-POLYMER 23 16 . data_comp_HF3 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -HF3 O4 O O 0.000 -HF3 P P P 0.000 -HF3 O3 O O2 0.000 -HF3 HFC HF HF 0.000 -HF3 OAC O O2 0.000 -HF3 OBC O O2 0.000 -HF3 OC1 O OH1 0.000 -HF3 HC11 H H 0.000 -HF3 OC2 O OH1 0.000 -HF3 HC21 H H 0.000 -HF3 O00 O O 0.000 -HF3 O1 O O2 0.000 -HF3 HFA HF HF 0.000 -HF3 OA1 O OH1 0.000 -HF3 HA11 H H 0.000 -HF3 OA2 O OH1 0.000 -HF3 HA21 H H 0.000 -HF3 O2 O O2 0.000 -HF3 HFB HF HF 0.000 -HF3 OAB O O2 0.000 -HF3 OB2 O OH1 0.000 -HF3 HB21 H H 0.000 -HF3 OB1 O OH1 0.000 -HF3 HB11 H H 0.000 -HF3 OB3 O OH1 0.000 -HF3 HB31 H H 0.000 +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +HF3 HFB HFB HF HF 10.00 47.965 -10.917 16.899 +HF3 HFA HFA HF HF 9.00 49.943 -12.483 13.350 +HF3 HFC HFC HF HF 9.00 50.292 -9.228 14.870 +HF3 OB3 OB3 O O -1 47.427 -9.905 19.155 +HF3 OB1 OB1 O O -1 45.774 -10.020 16.007 +HF3 OB2 OB2 O O -1 46.720 -12.651 18.255 +HF3 O00 O00 O O -2 48.898 -10.423 14.567 +HF3 OAB OAB O O -2 47.884 -12.950 15.427 +HF3 OAC OAC O O -2 51.092 -9.960 13.103 +HF3 OA2 OA2 O O -1 50.714 -14.372 11.854 +HF3 OA1 OA1 O O -1 48.083 -14.146 12.941 +HF3 OBC OBC O O -2 49.119 -8.712 16.919 +HF3 OC1 OC1 O O -1 52.218 -7.651 15.324 +HF3 OC2 OC2 O O -1 51.702 -8.371 13.086 +HF3 P P P P 0 50.852 -12.399 16.690 +HF3 O1 O1 O OP -1 49.868 -13.126 15.753 +HF3 O2 O2 O OP -1 50.048 -11.721 17.808 +HF3 O3 O3 O OP -1 51.680 -11.335 15.943 +HF3 O4 O4 O O 0 51.807 -13.432 17.313 +HF3 HB31 HB31 H H 0 46.587 -10.023 19.331 +HF3 HB11 HB11 H H 0 45.119 -10.348 16.468 +HF3 HB21 HB21 H H 0 45.872 -12.589 18.094 +HF3 HA21 HA21 H H 0 50.026 -14.816 11.572 +HF3 HA11 HA11 H H 0 47.342 -13.721 12.795 +HF3 HC11 HC11 H H 0 51.911 -6.901 15.630 +HF3 HC21 HC21 H H 0 51.525 -7.533 12.956 loop_ _chem_comp_tree.comp_id @@ -49,77 +53,106 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HF3 O4 n/a P START -HF3 P O4 O2 . -HF3 O3 P HFC . -HF3 HFC O3 O00 . -HF3 OAC HFC . . -HF3 OBC HFC . . -HF3 OC1 HFC HC11 . -HF3 HC11 OC1 . . -HF3 OC2 HFC HC21 . -HF3 HC21 OC2 . . -HF3 O00 HFC . . -HF3 O1 P HFA . -HF3 HFA O1 OA2 . -HF3 OA1 HFA HA11 . -HF3 HA11 OA1 . . -HF3 OA2 HFA HA21 . -HF3 HA21 OA2 . . -HF3 O2 P HFB . -HF3 HFB O2 OB3 . -HF3 OAB HFB . . -HF3 OB2 HFB HB21 . -HF3 HB21 OB2 . . -HF3 OB1 HFB HB11 . -HF3 HB11 OB1 . . -HF3 OB3 HFB HB31 . -HF3 HB31 OB3 . END -HF3 HFA O00 . ADD -HF3 HFA OAB . ADD -HF3 HFA OAC . ADD -HF3 O00 HFB . ADD -HF3 HFB OBC . ADD +HF3 O4 n/a P START +HF3 P O4 O2 . +HF3 O3 P HFC . +HF3 HFC O3 O00 . +HF3 OAC HFC . . +HF3 OBC HFC . . +HF3 OC1 HFC HC11 . +HF3 HC11 OC1 . . +HF3 OC2 HFC HC21 . +HF3 HC21 OC2 . . +HF3 O00 HFC . . +HF3 O1 P HFA . +HF3 HFA O1 OA2 . +HF3 OA1 HFA HA11 . +HF3 HA11 OA1 . . +HF3 OA2 HFA HA21 . +HF3 HA21 OA2 . . +HF3 O2 P HFB . +HF3 HFB O2 OB3 . +HF3 OAB HFB . . +HF3 OB2 HFB HB21 . +HF3 HB21 OB2 . . +HF3 OB1 HFB HB11 . +HF3 HB11 OB1 . . +HF3 OB3 HFB HB31 . +HF3 HB31 OB3 . END +HF3 HFA O00 . ADD +HF3 HFA OAB . ADD +HF3 HFA OAC . ADD +HF3 O00 HFB . ADD +HF3 HFB OBC . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HF3 OB3 O(H) +HF3 OB1 O(H) +HF3 OB2 O(H) +HF3 O00 O +HF3 OAB O +HF3 OAC O +HF3 OA2 O(H) +HF3 OA1 O(H) +HF3 OBC O +HF3 OC1 O(H) +HF3 OC2 O(H) +HF3 P P(O)4 +HF3 O1 O(PO3) +HF3 O2 O(PO3) +HF3 O3 O(PO3) +HF3 O4 O(PO3) +HF3 HB31 H(O) +HF3 HB11 H(O) +HF3 HB21 H(O) +HF3 HA21 H(O) +HF3 HA11 H(O) +HF3 HC11 H(O) +HF3 HC21 H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HF3 OB3 HFB single 1.800 0.020 1.800 0.020 -HF3 HB31 OB3 single 0.970 0.012 0.839 0.014 -HF3 OB1 HFB single 1.800 0.020 1.800 0.020 -HF3 HB11 OB1 single 0.970 0.012 0.839 0.014 -HF3 OB2 HFB single 1.800 0.020 1.800 0.020 -HF3 HB21 OB2 single 0.970 0.012 0.839 0.014 -HF3 HFA O00 single 1.800 0.020 1.800 0.020 -HF3 HFA OAB single 1.800 0.020 1.800 0.020 -HF3 HFA OAC single 1.800 0.020 1.800 0.020 -HF3 OA2 HFA single 1.800 0.020 1.800 0.020 -HF3 OA1 HFA single 1.800 0.020 1.800 0.020 -HF3 HFA O1 single 1.800 0.020 1.800 0.020 -HF3 O00 HFB single 1.800 0.020 1.800 0.020 -HF3 O00 HFC single 1.800 0.020 1.800 0.020 -HF3 OAB HFB single 1.800 0.020 1.800 0.020 -HF3 OAC HFC single 1.800 0.020 1.800 0.020 -HF3 HA21 OA2 single 0.970 0.012 0.839 0.014 -HF3 HA11 OA1 single 0.970 0.012 0.839 0.014 -HF3 HFB OBC single 1.800 0.020 1.800 0.020 -HF3 HFB O2 single 1.800 0.020 1.800 0.020 -HF3 OBC HFC single 1.800 0.020 1.800 0.020 -HF3 OC1 HFC single 1.800 0.020 1.800 0.020 -HF3 OC2 HFC single 1.800 0.020 1.800 0.020 -HF3 HFC O3 single 1.800 0.020 1.800 0.020 -HF3 HC11 OC1 single 0.970 0.012 0.839 0.014 -HF3 HC21 OC2 single 0.970 0.012 0.839 0.014 -HF3 O1 P single 1.610 0.020 1.610 0.020 -HF3 O2 P single 1.610 0.020 1.610 0.020 -HF3 O3 P single 1.610 0.020 1.610 0.020 -HF3 P O4 double 1.480 0.020 1.480 0.020 +HF3 OB3 HFB SINGLE n 2.53 0.2 2.53 0.2 +HF3 OB1 HFB SINGLE n 2.53 0.2 2.53 0.2 +HF3 OB2 HFB SINGLE n 2.53 0.2 2.53 0.2 +HF3 HFA O00 SINGLE n 2.53 0.2 2.53 0.2 +HF3 HFA OAB SINGLE n 2.53 0.2 2.53 0.2 +HF3 HFA OAC SINGLE n 2.53 0.2 2.53 0.2 +HF3 HFA OA2 SINGLE n 2.53 0.2 2.53 0.2 +HF3 HFA OA1 SINGLE n 2.53 0.2 2.53 0.2 +HF3 HFA O1 SINGLE n 2.53 0.2 2.53 0.2 +HF3 O00 HFB SINGLE n 2.53 0.2 2.53 0.2 +HF3 O00 HFC SINGLE n 2.53 0.2 2.53 0.2 +HF3 OAB HFB SINGLE n 2.53 0.2 2.53 0.2 +HF3 OAC HFC SINGLE n 2.53 0.2 2.53 0.2 +HF3 HFB OBC SINGLE n 2.53 0.2 2.53 0.2 +HF3 HFB O2 SINGLE n 2.53 0.2 2.53 0.2 +HF3 OBC HFC SINGLE n 2.53 0.2 2.53 0.2 +HF3 HFC OC1 SINGLE n 2.53 0.2 2.53 0.2 +HF3 HFC OC2 SINGLE n 2.430 0.04 2.430 0.04 +HF3 HFC O3 SINGLE n 2.53 0.2 2.53 0.2 +HF3 P O1 SINGLE n 1.538 0.0200 1.538 0.0200 +HF3 P O2 SINGLE n 1.538 0.0200 1.538 0.0200 +HF3 P O3 SINGLE n 1.538 0.0200 1.538 0.0200 +HF3 P O4 DOUBLE n 1.538 0.0200 1.538 0.0200 +HF3 OB3 HB31 SINGLE n 0.972 0.0180 0.866 0.0200 +HF3 OB1 HB11 SINGLE n 0.972 0.0180 0.866 0.0200 +HF3 OB2 HB21 SINGLE n 0.972 0.0180 0.866 0.0200 +HF3 OA2 HA21 SINGLE n 0.972 0.0180 0.866 0.0200 +HF3 OA1 HA11 SINGLE n 0.972 0.0180 0.866 0.0200 +HF3 OC1 HC11 SINGLE n 0.972 0.0180 0.866 0.0200 +HF3 OC2 HC21 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -128,109 +161,77 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HF3 O4 P O3 109.500 3.000 -HF3 O4 P O1 109.500 3.000 -HF3 O4 P O2 109.500 3.000 -HF3 O3 P O1 102.600 3.000 -HF3 O3 P O2 102.600 3.000 -HF3 O1 P O2 102.600 3.000 -HF3 P O3 HFC 120.000 3.000 -HF3 O3 HFC OC2 90.000 3.000 -HF3 O3 HFC OAC 90.000 3.000 -HF3 O3 HFC OBC 90.000 3.000 -HF3 O3 HFC OC1 90.000 3.000 -HF3 O3 HFC O00 90.000 3.000 -HF3 OC2 HFC OAC 90.000 3.000 -HF3 OC2 HFC OBC 90.000 3.000 -HF3 OAC HFC OBC 90.000 3.000 -HF3 OC2 HFC OC1 90.000 3.000 -HF3 OAC HFC OC1 90.000 3.000 -HF3 OBC HFC OC1 90.000 3.000 -HF3 OC2 HFC O00 90.000 3.000 -HF3 OAC HFC O00 90.000 3.000 -HF3 OBC HFC O00 90.000 3.000 -HF3 OC1 HFC O00 90.000 3.000 -HF3 HFC OC2 HC21 120.000 3.000 -HF3 HFC OAC HFA 120.000 3.000 -HF3 HFC OBC HFB 120.000 3.000 -HF3 HFC OC1 HC11 120.000 3.000 -HF3 HFC O00 HFA 120.000 3.000 -HF3 HFC O00 HFB 120.000 3.000 -HF3 HFA O00 HFB 120.000 3.000 -HF3 P O1 HFA 120.000 3.000 -HF3 O1 HFA OA1 90.000 3.000 -HF3 O1 HFA OA2 90.000 3.000 -HF3 O1 HFA O00 90.000 3.000 -HF3 O1 HFA OAB 90.000 3.000 -HF3 O1 HFA OAC 90.000 3.000 -HF3 OA1 HFA OA2 90.000 3.000 -HF3 O00 HFA OAB 90.000 3.000 -HF3 O00 HFA OAC 90.000 3.000 -HF3 OAB HFA OAC 90.000 3.000 -HF3 OA1 HFA O00 90.000 3.000 -HF3 OA2 HFA O00 90.000 3.000 -HF3 OA1 HFA OAB 90.000 3.000 -HF3 OA2 HFA OAB 90.000 3.000 -HF3 OA1 HFA OAC 90.000 3.000 -HF3 OA2 HFA OAC 90.000 3.000 -HF3 HFA OA1 HA11 120.000 3.000 -HF3 HFA OA2 HA21 120.000 3.000 -HF3 P O2 HFB 120.000 3.000 -HF3 O2 HFB OAB 90.000 3.000 -HF3 O2 HFB OB2 90.000 3.000 -HF3 O2 HFB OB1 90.000 3.000 -HF3 O2 HFB OB3 90.000 3.000 -HF3 O2 HFB O00 90.000 3.000 -HF3 O2 HFB OBC 90.000 3.000 -HF3 OAB HFB OB2 90.000 3.000 -HF3 OAB HFB OB1 90.000 3.000 -HF3 OB2 HFB OB1 90.000 3.000 -HF3 OAB HFB OB3 90.000 3.000 -HF3 OB2 HFB OB3 90.000 3.000 -HF3 OB1 HFB OB3 90.000 3.000 -HF3 O00 HFB OBC 90.000 3.000 -HF3 OAB HFB O00 90.000 3.000 -HF3 OB2 HFB O00 90.000 3.000 -HF3 OB1 HFB O00 90.000 3.000 -HF3 OB3 HFB O00 90.000 3.000 -HF3 OAB HFB OBC 90.000 3.000 -HF3 OB2 HFB OBC 90.000 3.000 -HF3 OB1 HFB OBC 90.000 3.000 -HF3 OB3 HFB OBC 90.000 3.000 -HF3 HFB OAB HFA 120.000 3.000 -HF3 HFB OB2 HB21 120.000 3.000 -HF3 HFB OB1 HB11 120.000 3.000 -HF3 HFB OB3 HB31 120.000 3.000 +HF3 HFB OB3 HB31 109.47 5.0 +HF3 HFB OB1 HB11 109.47 5.0 +HF3 HFB OB2 HB21 109.47 5.0 +HF3 HFB O00 HFA 109.47 5.0 +HF3 HFB O00 HFC 109.47 5.0 +HF3 HFB OAB HFA 109.47 5.0 +HF3 HFB OBC HFC 109.47 5.0 +HF3 HFB O2 P 109.47 5.0 +HF3 HFA O00 HFC 109.47 5.0 +HF3 HFA OAC HFC 109.47 5.0 +HF3 HFA OA2 HA21 109.47 5.0 +HF3 HFA OA1 HA11 109.47 5.0 +HF3 HFA O1 P 109.47 5.0 +HF3 HFC OC1 HC11 109.47 5.0 +HF3 HFC OC2 HC21 109.47 5.0 +HF3 HFC O3 P 109.47 5.0 +HF3 O1 P O2 109.433 3.00 +HF3 O1 P O3 109.433 3.00 +HF3 O1 P O4 109.433 3.00 +HF3 O2 P O3 109.433 3.00 +HF3 O2 P O4 109.433 3.00 +HF3 O3 P O4 109.433 3.00 +HF3 OB3 HFB OB1 90.0 5.0 +HF3 OB3 HFB OB2 72.0 5.0 +HF3 OB3 HFB O00 144.0 5.0 +HF3 OB3 HFB OAB 144.0 5.0 +HF3 OB3 HFB OBC 72.0 5.0 +HF3 OB3 HFB O2 90.0 5.0 +HF3 OB1 HFB OB2 90.0 5.0 +HF3 OB1 HFB O00 90.0 5.0 +HF3 OB1 HFB OAB 90.0 5.0 +HF3 OB1 HFB OBC 90.0 5.0 +HF3 OB1 HFB O2 180.0 5.0 +HF3 OB2 HFB O00 144.0 5.0 +HF3 OB2 HFB OAB 72.0 5.0 +HF3 OB2 HFB OBC 144.0 5.0 +HF3 OB2 HFB O2 90.0 5.0 +HF3 O00 HFB OAB 72.0 5.0 +HF3 O00 HFB OBC 72.0 5.0 +HF3 O00 HFB O2 90.0 5.0 +HF3 OAB HFB OBC 144.0 5.0 +HF3 OAB HFB O2 90.0 5.0 +HF3 OBC HFB O2 90.0 5.0 +HF3 O00 HFC OAC 90.0 5.0 +HF3 O00 HFC OBC 90.0 5.0 +HF3 O00 HFC OC1 180.0 5.0 +HF3 O00 HFC O3 90.0 5.0 +HF3 OAC HFC OBC 180.0 5.0 +HF3 OAC HFC OC1 90.0 5.0 +HF3 OAC HFC O3 90.0 5.0 +HF3 OBC HFC OC1 90.0 5.0 +HF3 OBC HFC O3 90.0 5.0 +HF3 OC1 HFC O3 90.0 5.0 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +HF3 chir_1 P O1 O2 O3 both loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -HF3 var_1 O4 P O3 HFC 0.000 20.000 1 -HF3 var_2 P O3 HFC O00 0.000 20.000 1 -HF3 var_3 O3 HFC OC2 HC21 0.000 20.000 1 -HF3 var_4 O3 HFC OAC HFA 0.000 20.000 1 -HF3 var_5 O3 HFC OBC HFB 0.000 20.000 1 -HF3 var_6 O3 HFC OC1 HC11 0.000 20.000 1 -HF3 var_7 O3 HFC O00 HFA 0.000 20.000 1 -HF3 var_8 HFC O00 HFB O2 0.000 20.000 1 -HF3 var_9 O4 P O1 HFA 0.000 20.000 1 -HF3 var_10 P O1 HFA OA2 0.000 20.000 1 -HF3 var_11 O1 HFA O00 HFC 0.000 20.000 1 -HF3 var_12 O1 HFA OAB HFB 0.000 20.000 1 -HF3 var_13 O1 HFA OAC HFC 0.000 20.000 1 -HF3 var_14 O1 HFA OA1 HA11 0.000 20.000 1 -HF3 var_15 O1 HFA OA2 HA21 0.000 20.000 1 -HF3 var_16 O4 P O2 HFB 0.000 20.000 1 -HF3 var_17 P O2 HFB OB3 0.000 20.000 1 -HF3 var_18 O2 HFB OBC HFC 0.000 20.000 1 -HF3 var_19 O2 HFB OAB HFA 0.000 20.000 1 -HF3 var_20 O2 HFB OB2 HB21 0.000 20.000 1 -HF3 var_21 O2 HFB OB1 HB11 0.000 20.000 1 -HF3 var_22 O2 HFB OB3 HB31 0.000 20.000 1 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HF3 acedrg 311 'dictionary generator' +HF3 'acedrg_database' 12 'data source' +HF3 rdkit 2019.09.1 'Chemoinformatics tool' +HF3 servalcat 0.4.93 'optimization tool' +HF3 metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HF5.cif b/h/HF5.cif index 698cb7db8..69213cbe1 100644 --- a/h/HF5.cif +++ b/h/HF5.cif @@ -7,56 +7,57 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HF5 HF5 'HF OXO CLUSTER HF5 ' NON-POLYMER 38 26 . +HF5 HF5 "HF OXO CLUSTER HF5" NON-POLYMER 33 21 . data_comp_HF5 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HF5 OE4 O OH1 0.000 8.798 56.587 -10.939 -HF5 HE41 H H 0.000 7.906 56.256 -11.112 -HF5 HFE HF HF 0.000 10.581 56.275 -12.625 -HF5 OE1 O OH1 0.000 12.578 56.675 -11.378 -HF5 HE11 H H 0.000 12.525 56.897 -10.438 -HF5 OE2 O OH1 0.000 8.798 55.140 -13.958 -HF5 HE21 H H 0.000 7.903 55.062 -13.601 -HF5 OE3 O OH1 0.000 9.748 58.496 -13.264 -HF5 HE31 H H 0.000 9.023 58.901 -12.769 -HF5 OAE O O2 0.000 10.540 53.809 -11.877 -HF5 HFA HF HF 0.000 10.810 51.834 -13.339 -HF5 OA1 O OH1 0.000 8.751 50.422 -13.681 -HF5 HA11 H H 0.000 8.681 49.378 -13.934 -HF5 ODE O O2 0.000 11.786 56.117 -14.349 -HF5 HFD HF HF 0.000 12.141 54.214 -15.784 -HF5 OBD O O2 0.000 12.209 52.345 -17.389 -HF5 OAD O O2 0.000 10.622 53.390 -14.955 -HF5 OD1 O OH1 0.000 13.605 55.217 -17.842 -HF5 HD11 H H 0.000 14.704 55.289 -17.989 -HF5 OD2 O OH1 0.000 11.175 56.187 -17.319 -HF5 HD21 H H 0.000 11.697 56.955 -17.917 -HF5 OCD O O2 0.000 14.371 54.160 -14.611 -HF5 HFC HF HF 0.000 14.480 51.988 -14.021 -HF5 O00 O O 0.000 12.522 51.019 -14.388 -HF5 OAC O O2 0.000 12.821 52.802 -12.248 -HF5 OC1 O OH1 0.000 16.837 52.625 -14.715 -HF5 HC11 H H 0.000 17.781 52.270 -14.329 -HF5 OC2 O OH1 0.000 15.120 54.166 -11.785 -HF5 HC21 H H 0.000 16.112 54.634 -11.305 -HF5 OBC O O2 0.000 14.747 50.922 -16.256 -HF5 HFB HF HF 0.000 12.391 50.336 -16.504 -HF5 OAB O O2 0.000 10.204 50.460 -15.311 -HF5 OB3 O OH1 0.000 14.274 50.097 -18.387 -HF5 HB31 H H 0.000 15.374 50.107 -18.308 -HF5 OB2 O OH1 0.000 9.974 50.462 -17.864 -HF5 HB21 H H 0.000 9.737 50.563 -18.955 -HF5 OB1 O OH1 0.000 12.516 47.750 -16.386 -HF5 HB11 H H 0.000 13.386 47.096 -16.356 +HF5 HFB HFB HF HF 11.00 12.254 50.504 -16.278 +HF5 HFD HFD HF HF 10.00 12.200 54.332 -16.346 +HF5 HFA HFA HF HF 11.00 10.721 52.096 -13.034 +HF5 HFC HFC HF HF 10.00 14.718 51.130 -13.603 +HF5 HFE HFE HF HF 8.00 10.351 56.208 -12.580 +HF5 OBD OBD O O -2 12.836 52.266 -17.638 +HF5 O00 O00 O O -2 12.383 50.308 -14.049 +HF5 OAB OAB O O -2 10.518 51.983 -15.590 +HF5 OAC OAC O O -2 12.872 51.397 -11.880 +HF5 OAD OAD O O -2 10.227 52.985 -15.294 +HF5 OAE OAE O O -2 11.803 54.177 -12.163 +HF5 OA1 OA1 O O -1 8.783 50.485 -13.314 +HF5 OBC OBC O O -2 14.499 50.453 -15.944 +HF5 OB1 OB1 O O -1 10.356 48.820 -16.066 +HF5 OB2 OB2 O O -1 10.279 50.040 -17.616 +HF5 OB3 OB3 O O -1 12.835 49.113 -18.315 +HF5 OCD OCD O O -2 14.031 53.735 -14.143 +HF5 OC1 OC1 O O -1 16.711 52.442 -14.469 +HF5 OC2 OC2 O O -1 14.786 53.444 -12.580 +HF5 ODE ODE O O -2 11.456 56.579 -15.040 +HF5 OD1 OD1 O O -1 14.085 55.632 -17.453 +HF5 OD2 OD2 O O -1 10.663 54.948 -18.252 +HF5 OE1 OE1 O O -1 12.154 57.668 -11.567 +HF5 OE2 OE2 O O -1 8.540 54.778 -13.562 +HF5 OE3 OE3 O O -1 8.909 58.249 -12.956 +HF5 OE4 OE4 O O -1 9.316 55.900 -10.288 +HF5 HA11 HA11 H H 0 8.067 50.928 -13.519 +HF5 HB11 HB11 H H 0 9.847 49.040 -15.401 +HF5 HB21 HB21 H H 0 9.716 50.693 -17.539 +HF5 HB31 HB31 H H 0 12.201 49.180 -18.902 +HF5 HC11 HC11 H H 0 16.432 53.143 -14.894 +HF5 HC21 HC21 H H 0 14.538 53.401 -11.752 +HF5 HD11 HD11 H H 0 13.775 56.374 -17.773 +HF5 HD21 HD21 H H 0 9.915 55.245 -17.934 +HF5 HE11 HE11 H H 0 11.802 58.189 -10.971 +HF5 HE21 HE21 H H 0 7.770 55.048 -13.271 +HF5 HE31 HE31 H H 0 8.081 58.007 -13.031 +HF5 HE41 HE41 H H 0 8.453 55.922 -10.355 loop_ _chem_comp_tree.comp_id @@ -64,103 +65,142 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HF5 OE4 n/a HFE START -HF5 HE41 OE4 . . -HF5 HFE OE4 ODE . -HF5 OE1 HFE HE11 . -HF5 HE11 OE1 . . -HF5 OE2 HFE HE21 . -HF5 HE21 OE2 . . -HF5 OE3 HFE HE31 . -HF5 HE31 OE3 . . -HF5 OAE HFE HFA . -HF5 HFA OAE OA1 . -HF5 OA1 HFA HA11 . -HF5 HA11 OA1 . . -HF5 ODE HFE HFD . -HF5 HFD ODE OCD . -HF5 OBD HFD . . -HF5 OAD HFD . . -HF5 OD1 HFD HD11 . -HF5 HD11 OD1 . . -HF5 OD2 HFD HD21 . -HF5 HD21 OD2 . . -HF5 OCD HFD HFC . -HF5 HFC OCD OBC . -HF5 O00 HFC . . -HF5 OAC HFC . . -HF5 OC1 HFC HC11 . -HF5 HC11 OC1 . . -HF5 OC2 HFC HC21 . -HF5 HC21 OC2 . . -HF5 OBC HFC HFB . -HF5 HFB OBC OB1 . -HF5 OAB HFB . . -HF5 OB3 HFB HB31 . -HF5 HB31 OB3 . . -HF5 OB2 HFB HB21 . -HF5 HB21 OB2 . . -HF5 OB1 HFB HB11 . -HF5 HB11 OB1 . END -HF5 OBD HFB . ADD -HF5 HFA O00 . ADD -HF5 HFA OAB . ADD -HF5 HFA OAC . ADD -HF5 HFA OAD . ADD -HF5 O00 HFB . ADD +HF5 OE4 n/a HFE START +HF5 HE41 OE4 . . +HF5 HFE OE4 ODE . +HF5 OE1 HFE HE11 . +HF5 HE11 OE1 . . +HF5 OE2 HFE HE21 . +HF5 HE21 OE2 . . +HF5 OE3 HFE HE31 . +HF5 HE31 OE3 . . +HF5 OAE HFE HFA . +HF5 HFA OAE OA1 . +HF5 OA1 HFA HA11 . +HF5 HA11 OA1 . . +HF5 ODE HFE HFD . +HF5 HFD ODE OCD . +HF5 OBD HFD . . +HF5 OAD HFD . . +HF5 OD1 HFD HD11 . +HF5 HD11 OD1 . . +HF5 OD2 HFD HD21 . +HF5 HD21 OD2 . . +HF5 OCD HFD HFC . +HF5 HFC OCD OBC . +HF5 O00 HFC . . +HF5 OAC HFC . . +HF5 OC1 HFC HC11 . +HF5 HC11 OC1 . . +HF5 OC2 HFC HC21 . +HF5 HC21 OC2 . . +HF5 OBC HFC HFB . +HF5 HFB OBC OB1 . +HF5 OAB HFB . . +HF5 OB3 HFB HB31 . +HF5 HB31 OB3 . . +HF5 OB2 HFB HB21 . +HF5 HB21 OB2 . . +HF5 OB1 HFB HB11 . +HF5 HB11 OB1 . END +HF5 OBD HFB . ADD +HF5 HFA O00 . ADD +HF5 HFA OAB . ADD +HF5 HFA OAC . ADD +HF5 HFA OAD . ADD +HF5 O00 HFB . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HF5 OBD O +HF5 O00 O +HF5 OAB O +HF5 OAC O +HF5 OAD O +HF5 OAE O +HF5 OA1 O(H) +HF5 OBC O +HF5 OB1 O(H) +HF5 OB2 O(H) +HF5 OB3 O(H) +HF5 OCD O +HF5 OC1 O(H) +HF5 OC2 O(H) +HF5 ODE O +HF5 OD1 O(H) +HF5 OD2 O(H) +HF5 OE1 O(H) +HF5 OE2 O(H) +HF5 OE3 O(H) +HF5 OE4 O(H) +HF5 HA11 H(O) +HF5 HB11 H(O) +HF5 HB21 H(O) +HF5 HB31 H(O) +HF5 HC11 H(O) +HF5 HC21 H(O) +HF5 HD11 H(O) +HF5 HD21 H(O) +HF5 HE11 H(O) +HF5 HE21 H(O) +HF5 HE31 H(O) +HF5 HE41 H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HF5 OBD HFB single 2.203 0.020 2.203 0.020 -HF5 OBD HFD single 2.465 0.020 2.465 0.020 -HF5 HFA O00 single 2.167 0.020 2.167 0.020 -HF5 HFA OAB single 2.479 0.020 2.479 0.020 -HF5 HFA OAC single 2.484 0.020 2.484 0.020 -HF5 HFA OAD single 2.251 0.020 2.251 0.020 -HF5 HFA OAE single 2.472 0.020 2.472 0.020 -HF5 OA1 HFA single 1.800 0.020 1.800 0.020 -HF5 O00 HFB single 2.227 0.020 2.227 0.020 -HF5 O00 HFC single 2.215 0.020 2.215 0.020 -HF5 OAB HFB single 2.494 0.020 2.494 0.020 -HF5 OAC HFC single 1.800 0.020 1.800 0.020 -HF5 OAD HFD single 1.917 0.020 1.917 0.020 -HF5 OAE HFE single 1.800 0.020 1.800 0.020 -HF5 HA11 OA1 single 0.970 0.012 0.839 0.014 -HF5 HFB OBC single 2.440 0.020 2.440 0.020 -HF5 OB1 HFB single 1.800 0.020 1.800 0.020 -HF5 OB2 HFB single 1.800 0.020 1.800 0.020 -HF5 OB3 HFB single 1.800 0.020 1.800 0.020 -HF5 OBC HFC single 2.491 0.020 2.491 0.020 -HF5 HB11 OB1 single 0.970 0.012 0.839 0.014 -HF5 HB21 OB2 single 0.970 0.012 0.839 0.014 -HF5 HB31 OB3 single 0.970 0.012 0.839 0.014 -HF5 HFC OCD single 2.253 0.020 2.253 0.020 -HF5 OC1 HFC single 1.800 0.020 1.800 0.020 -HF5 OC2 HFC single 1.800 0.020 1.800 0.020 -HF5 OCD HFD single 1.800 0.020 1.800 0.020 -HF5 HC11 OC1 single 0.970 0.012 0.839 0.014 -HF5 HC21 OC2 single 0.970 0.012 0.839 0.014 -HF5 HFD ODE single 2.410 0.020 2.410 0.020 -HF5 OD1 HFD single 1.800 0.020 1.800 0.020 -HF5 OD2 HFD single 1.800 0.020 1.800 0.020 -HF5 ODE HFE single 2.109 0.020 2.109 0.020 -HF5 HD11 OD1 single 0.970 0.012 0.839 0.014 -HF5 HD21 OD2 single 0.970 0.012 0.839 0.014 -HF5 OE1 HFE single 2.388 0.020 2.388 0.020 -HF5 OE2 HFE single 2.499 0.020 2.499 0.020 -HF5 OE3 HFE single 2.457 0.020 2.457 0.020 -HF5 HFE OE4 single 2.474 0.020 2.474 0.020 -HF5 HE11 OE1 single 0.970 0.012 0.839 0.014 -HF5 HE21 OE2 single 0.970 0.012 0.839 0.014 -HF5 HE31 OE3 single 0.970 0.012 0.839 0.014 -HF5 HE41 OE4 single 0.970 0.012 0.839 0.014 +HF5 OBD HFB SINGLE n 2.53 0.2 2.53 0.2 +HF5 OBD HFD SINGLE n 2.53 0.2 2.53 0.2 +HF5 HFA O00 SINGLE n 2.53 0.2 2.53 0.2 +HF5 HFA OAB SINGLE n 2.53 0.2 2.53 0.2 +HF5 HFA OAC SINGLE n 2.53 0.2 2.53 0.2 +HF5 HFA OAD SINGLE n 2.53 0.2 2.53 0.2 +HF5 HFA OAE SINGLE n 2.53 0.2 2.53 0.2 +HF5 HFA OA1 SINGLE n 2.53 0.2 2.53 0.2 +HF5 O00 HFB SINGLE n 2.53 0.2 2.53 0.2 +HF5 O00 HFC SINGLE n 2.53 0.2 2.53 0.2 +HF5 OAB HFB SINGLE n 2.53 0.2 2.53 0.2 +HF5 OAC HFC SINGLE n 2.53 0.2 2.53 0.2 +HF5 OAD HFD SINGLE n 2.53 0.2 2.53 0.2 +HF5 OAE HFE SINGLE n 2.53 0.2 2.53 0.2 +HF5 HFB OBC SINGLE n 2.53 0.2 2.53 0.2 +HF5 HFB OB1 SINGLE n 2.53 0.2 2.53 0.2 +HF5 HFB OB2 SINGLE n 2.430 0.04 2.430 0.04 +HF5 HFB OB3 SINGLE n 2.53 0.2 2.53 0.2 +HF5 OBC HFC SINGLE n 2.53 0.2 2.53 0.2 +HF5 HFC OCD SINGLE n 2.53 0.2 2.53 0.2 +HF5 HFC OC1 SINGLE n 2.53 0.2 2.53 0.2 +HF5 HFC OC2 SINGLE n 2.53 0.2 2.53 0.2 +HF5 OCD HFD SINGLE n 2.53 0.2 2.53 0.2 +HF5 HFD ODE SINGLE n 2.53 0.2 2.53 0.2 +HF5 HFD OD1 SINGLE n 2.53 0.2 2.53 0.2 +HF5 HFD OD2 SINGLE n 2.53 0.2 2.53 0.2 +HF5 ODE HFE SINGLE n 2.53 0.2 2.53 0.2 +HF5 HFE OE1 SINGLE n 2.53 0.2 2.53 0.2 +HF5 HFE OE2 SINGLE n 2.53 0.2 2.53 0.2 +HF5 HFE OE3 SINGLE n 2.53 0.2 2.53 0.2 +HF5 HFE OE4 SINGLE n 2.53 0.2 2.53 0.2 +HF5 OA1 HA11 SINGLE n 0.972 0.0180 0.866 0.0200 +HF5 OB1 HB11 SINGLE n 0.972 0.0180 0.866 0.0200 +HF5 OB2 HB21 SINGLE n 0.972 0.0180 0.866 0.0200 +HF5 OB3 HB31 SINGLE n 0.972 0.0180 0.866 0.0200 +HF5 OC1 HC11 SINGLE n 0.972 0.0180 0.866 0.0200 +HF5 OC2 HC21 SINGLE n 0.972 0.0180 0.866 0.0200 +HF5 OD1 HD11 SINGLE n 0.972 0.0180 0.866 0.0200 +HF5 OD2 HD21 SINGLE n 0.972 0.0180 0.866 0.0200 +HF5 OE1 HE11 SINGLE n 0.972 0.0180 0.866 0.0200 +HF5 OE2 HE21 SINGLE n 0.972 0.0180 0.866 0.0200 +HF5 OE3 HE31 SINGLE n 0.972 0.0180 0.866 0.0200 +HF5 OE4 HE41 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -169,165 +209,82 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HF5 HE41 OE4 HFE 120.000 3.000 -HF5 OE4 HFE OE1 90.000 3.000 -HF5 OE4 HFE OE2 90.000 3.000 -HF5 OE4 HFE OE3 90.000 3.000 -HF5 OE4 HFE OAE 90.000 3.000 -HF5 OE4 HFE ODE 180.000 3.000 -HF5 OE1 HFE OE2 180.000 3.000 -HF5 OE1 HFE OE3 90.000 3.000 -HF5 OE2 HFE OE3 90.000 3.000 -HF5 OE1 HFE OAE 90.000 3.000 -HF5 OE2 HFE OAE 90.000 3.000 -HF5 OE3 HFE OAE 180.000 3.000 -HF5 OE1 HFE ODE 90.000 3.000 -HF5 OE2 HFE ODE 90.000 3.000 -HF5 OE3 HFE ODE 90.000 3.000 -HF5 OAE HFE ODE 90.000 3.000 -HF5 HFE OE1 HE11 120.000 3.000 -HF5 HFE OE2 HE21 120.000 3.000 -HF5 HFE OE3 HE31 120.000 3.000 -HF5 HFE OAE HFA 120.000 3.000 -HF5 OAE HFA OA1 116.020 3.000 -HF5 OAE HFA O00 132.305 3.000 -HF5 OAE HFA OAB 152.460 3.000 -HF5 OAE HFA OAC 61.143 3.000 -HF5 OAE HFA OAD 82.138 3.000 -HF5 O00 HFA OAB 66.393 3.000 -HF5 O00 HFA OAC 73.716 3.000 -HF5 OAB HFA OAC 139.756 3.000 -HF5 O00 HFA OAD 88.764 3.000 -HF5 OAB HFA OAD 77.973 3.000 -HF5 OAC HFA OAD 96.519 3.000 -HF5 OA1 HFA O00 111.660 3.000 -HF5 OA1 HFA OAB 51.805 3.000 -HF5 OA1 HFA OAC 159.945 3.000 -HF5 OA1 HFA OAD 102.805 3.000 -HF5 HFA OA1 HA11 120.000 3.000 -HF5 HFE ODE HFD 120.000 3.000 -HF5 ODE HFD OBD 172.217 3.000 -HF5 ODE HFD OAD 88.005 3.000 -HF5 ODE HFD OD1 103.820 3.000 -HF5 ODE HFD OD2 72.938 3.000 -HF5 ODE HFD OCD 82.537 3.000 -HF5 OBD HFD OAD 88.711 3.000 -HF5 OBD HFD OD1 76.811 3.000 -HF5 OAD HFD OD1 155.951 3.000 -HF5 OBD HFD OD2 101.259 3.000 -HF5 OAD HFD OD2 106.175 3.000 -HF5 OD1 HFD OD2 59.249 3.000 -HF5 OBD HFD OCD 105.215 3.000 -HF5 OAD HFD OCD 119.388 3.000 -HF5 OD1 HFD OCD 83.321 3.000 -HF5 OD2 HFD OCD 126.963 3.000 -HF5 HFD OBD HFB 120.000 3.000 -HF5 HFD OAD HFA 120.000 3.000 -HF5 HFD OD1 HD11 120.000 3.000 -HF5 HFD OD2 HD21 120.000 3.000 -HF5 HFD OCD HFC 120.000 3.000 -HF5 OCD HFC O00 109.603 3.000 -HF5 OCD HFC OAC 81.000 3.000 -HF5 OCD HFC OC1 74.421 3.000 -HF5 OCD HFC OC2 62.263 3.000 -HF5 OCD HFC OBC 100.532 3.000 -HF5 O00 HFC OAC 71.407 3.000 -HF5 O00 HFC OC1 152.279 3.000 -HF5 OAC HFC OC1 135.322 3.000 -HF5 O00 HFC OC2 126.354 3.000 -HF5 OAC HFC OC2 55.042 3.000 -HF5 OC1 HFC OC2 80.434 3.000 -HF5 O00 HFC OBC 76.046 3.000 -HF5 OAC HFC OBC 145.769 3.000 -HF5 OC1 HFC OBC 76.261 3.000 -HF5 OC2 HFC OBC 154.259 3.000 -HF5 HFC O00 HFA 120.000 3.000 -HF5 HFC O00 HFB 120.000 3.000 -HF5 HFA O00 HFB 120.000 3.000 -HF5 HFC OAC HFA 120.000 3.000 -HF5 HFC OC1 HC11 120.000 3.000 -HF5 HFC OC2 HC21 120.000 3.000 -HF5 HFC OBC HFB 120.000 3.000 -HF5 OBC HFB OAB 141.806 3.000 -HF5 OBC HFB OB3 54.064 3.000 -HF5 OBC HFB OB2 151.567 3.000 -HF5 OBC HFB OB1 100.860 3.000 -HF5 OBC HFB OBD 84.353 3.000 -HF5 OBC HFB O00 76.882 3.000 -HF5 OAB HFB OB3 163.495 3.000 -HF5 OAB HFB OB2 57.907 3.000 -HF5 OB3 HFB OB2 105.795 3.000 -HF5 OAB HFB OB1 94.021 3.000 -HF5 OB3 HFB OB1 84.773 3.000 -HF5 OB2 HFB OB1 96.291 3.000 -HF5 OBD HFB O00 96.135 3.000 -HF5 OAB HFB OBD 94.265 3.000 -HF5 OB3 HFB OBD 81.765 3.000 -HF5 OB2 HFB OBD 71.933 3.000 -HF5 OB1 HFB OBD 158.793 3.000 -HF5 OAB HFB O00 65.288 3.000 -HF5 OB3 HFB O00 130.924 3.000 -HF5 OB2 HFB O00 120.177 3.000 -HF5 OB1 HFB O00 105.063 3.000 -HF5 HFB OAB HFA 120.000 3.000 -HF5 HFB OB3 HB31 120.000 3.000 -HF5 HFB OB2 HB21 120.000 3.000 -HF5 HFB OB1 HB11 120.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -HF5 var_1 HE41 OE4 HFE OE2 0.000 20.000 1 -HF5 var_2 HE11 OE1 HFE OE4 0.000 20.000 1 -HF5 var_3 HE21 OE2 HFE OE4 0.000 20.000 1 -HF5 var_4 HE31 OE3 HFE OE4 0.000 20.000 1 -HF5 var_5 HFA OAE HFE ODE 0.000 20.000 1 -HF5 var_6 HFE OAE HFA OA1 -110.213 20.000 1 -HF5 var_7 OAE HFA O00 HFC 5.376 20.000 1 -HF5 var_8 OAE HFA OAB HFB 122.930 20.000 1 -HF5 var_9 OAE HFA OAC HFC -153.585 20.000 1 -HF5 var_10 OAE HFA OAD HFD 95.025 20.000 1 -HF5 var_11 OAE HFA OA1 HA11 -154.511 20.000 1 -HF5 var_12 HFD ODE HFE OAE 0.000 20.000 1 -HF5 var_13 HFE ODE HFD OCD -105.712 20.000 1 -HF5 var_14 ODE HFD OBD HFB -122.085 20.000 1 -HF5 var_15 HFD OBD HFB OBC -78.487 20.000 1 -HF5 var_16 ODE HFD OAD HFA -100.250 20.000 1 -HF5 var_17 ODE HFD OD1 HD11 91.305 20.000 1 -HF5 var_18 ODE HFD OD2 HD21 92.671 20.000 1 -HF5 var_19 ODE HFD OCD HFC 130.787 20.000 1 -HF5 var_20 HFD OCD HFC OBC 68.918 20.000 1 -HF5 var_21 OCD HFC O00 HFA -59.495 20.000 1 -HF5 var_22 HFC O00 HFB OBC 11.207 20.000 1 -HF5 var_23 OCD HFC OAC HFA 103.923 20.000 1 -HF5 var_24 OCD HFC OC1 HC11 146.400 20.000 1 -HF5 var_25 OCD HFC OC2 HC21 -99.416 20.000 1 -HF5 var_26 OCD HFC OBC HFB -98.316 20.000 1 -HF5 var_27 HFC OBC HFB OB1 -112.503 20.000 1 -HF5 var_28 OBC HFB OAB HFA 6.895 20.000 1 -HF5 var_29 OBC HFB OB3 HB31 16.165 20.000 1 -HF5 var_30 OBC HFB OB2 HB21 31.458 20.000 1 -HF5 var_31 OBC HFB OB1 HB11 -6.575 20.000 1 +HF5 HFB OBD HFD 109.47 5.0 +HF5 HFB O00 HFA 109.47 5.0 +HF5 HFB O00 HFC 109.47 5.0 +HF5 HFB OAB HFA 109.47 5.0 +HF5 HFB OBC HFC 109.47 5.0 +HF5 HFB OB1 HB11 109.47 5.0 +HF5 HFB OB2 HB21 109.47 5.0 +HF5 HFB OB3 HB31 109.47 5.0 +HF5 HFD OAD HFA 109.47 5.0 +HF5 HFD OCD HFC 109.47 5.0 +HF5 HFD ODE HFE 109.47 5.0 +HF5 HFD OD1 HD11 109.47 5.0 +HF5 HFD OD2 HD21 109.47 5.0 +HF5 HFA O00 HFC 109.47 5.0 +HF5 HFA OAC HFC 109.47 5.0 +HF5 HFA OAE HFE 109.47 5.0 +HF5 HFA OA1 HA11 109.47 5.0 +HF5 HFC OC1 HC11 109.47 5.0 +HF5 HFC OC2 HC21 109.47 5.0 +HF5 HFE OE1 HE11 109.47 5.0 +HF5 HFE OE2 HE21 109.47 5.0 +HF5 HFE OE3 HE31 109.47 5.0 +HF5 HFE OE4 HE41 109.47 5.0 +HF5 OBD HFB O00 135.59 5.0 +HF5 OBD HFB OAB 81.79 5.0 +HF5 OBD HFB OBC 81.78 5.0 +HF5 OBD HFB OB1 135.58 5.0 +HF5 OBD HFB OB3 81.79 5.0 +HF5 O00 HFB OAB 81.78 5.0 +HF5 O00 HFB OBC 81.79 5.0 +HF5 O00 HFB OB1 81.78 5.0 +HF5 O00 HFB OB3 135.59 5.0 +HF5 OAB HFB OBC 135.59 5.0 +HF5 OAB HFB OB1 81.79 5.0 +HF5 OAB HFB OB3 135.58 5.0 +HF5 OBC HFB OB1 135.59 5.0 +HF5 OBC HFB OB3 81.78 5.0 +HF5 OB1 HFB OB3 81.79 5.0 +HF5 OBD HFD OAD 90.0 5.0 +HF5 OBD HFD OCD 90.0 5.0 +HF5 OBD HFD ODE 180.0 5.0 +HF5 OBD HFD OD1 90.0 5.0 +HF5 OBD HFD OD2 90.0 5.0 +HF5 OAD HFD OCD 90.0 5.0 +HF5 OAD HFD ODE 90.0 5.0 +HF5 OAD HFD OD1 180.0 5.0 +HF5 OAD HFD OD2 90.0 5.0 +HF5 OCD HFD ODE 90.0 5.0 +HF5 OCD HFD OD1 90.0 5.0 +HF5 OCD HFD OD2 180.0 5.0 +HF5 ODE HFD OD1 90.0 5.0 +HF5 ODE HFD OD2 90.0 5.0 +HF5 OD1 HFD OD2 90.0 5.0 +HF5 OAE HFE ODE 90.0 5.0 +HF5 OAE HFE OE1 90.0 5.0 +HF5 OAE HFE OE2 90.0 5.0 +HF5 OAE HFE OE3 180.0 5.0 +HF5 OAE HFE OE4 90.0 5.0 +HF5 ODE HFE OE1 90.0 5.0 +HF5 ODE HFE OE2 90.0 5.0 +HF5 ODE HFE OE3 90.0 5.0 +HF5 ODE HFE OE4 180.0 5.0 +HF5 OE1 HFE OE2 180.0 5.0 +HF5 OE1 HFE OE3 90.0 5.0 +HF5 OE1 HFE OE4 90.0 5.0 +HF5 OE2 HFE OE3 90.0 5.0 +HF5 OE2 HFE OE4 90.0 5.0 +HF5 OE3 HFE OE4 90.0 5.0 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -HF5 chir_01 O00 HFA HFB HFC negativ . . . . . -HF5 chir_02 HFE OE4 ODE OE2 cross4 OAE OE1 OE3 . . +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HF5 acedrg 311 'dictionary generator' +HF5 'acedrg_database' 12 'data source' +HF5 rdkit 2019.09.1 'Chemoinformatics tool' +HF5 servalcat 0.4.93 'optimization tool' +HF5 metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HFM.cif b/h/HFM.cif index cd63fde18..7f14f187f 100644 --- a/h/HFM.cif +++ b/h/HFM.cif @@ -7,91 +7,91 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HFM HFM '2-FORMYL-PROTOPORPHRYN IX ' NON-POLYMER 73 43 . +HFM HFM "2-FORMYL-PROTOPORPHRYN IX" NON-POLYMER 71 42 . data_comp_HFM loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HFM O2D O OC -0.500 0.000 0.000 0.000 -HFM CGD C C 0.000 -0.023 0.870 -0.898 -HFM O1D O OC -0.500 -0.464 2.021 -0.680 -HFM CBD C CH2 0.000 -0.133 0.443 -2.320 -HFM HBD1 H H 0.000 0.887 0.349 -2.696 -HFM HBD2 H H 0.000 -0.642 1.251 -2.849 -HFM CAD C CH2 0.000 -0.903 -0.901 -2.552 -HFM HAD1 H H 0.000 -1.974 -0.697 -2.619 -HFM HAD2 H H 0.000 -0.714 -1.575 -1.714 -HFM C3D C CR5 0.000 -0.422 -1.558 -3.858 -HFM C2D C CR5 0.000 0.802 -2.200 -4.036 -HFM CMD C CH3 0.000 2.030 -2.295 -3.135 -HFM HMD3 H H 0.000 2.353 -3.304 -3.077 -HFM HMD2 H H 0.000 2.812 -1.700 -3.533 -HFM HMD1 H H 0.000 1.788 -1.949 -2.163 -HFM C1D C CR5 0.000 0.792 -2.592 -5.424 -HFM CHD C C1 0.000 1.864 -3.111 -6.101 -HFM HHD H H 0.000 2.732 -3.296 -5.490 -HFM C4D C CR5 0.000 -1.146 -1.693 -5.059 -HFM CHA C C1 0.000 -2.528 -1.361 -5.251 -HFM HHA H H 0.000 -3.004 -0.856 -4.427 -HFM ND N NR5 0.000 -0.426 -2.324 -6.030 -HFM FE FE FE 0.000 -0.955 -2.716 -7.972 -HFM NB N NR5 0.000 -1.471 -3.165 -9.856 -HFM C4B C CR5 0.000 -2.067 -2.357 -10.799 -HFM C3B C CR5 0.000 -2.373 -3.066 -11.953 -HFM CAB C C1 0.000 -2.917 -2.490 -13.251 -HFM HAB H H 0.000 -2.477 -2.542 -14.232 -HFM OAB O OH1 0.000 -4.192 -1.838 -12.857 -HFM HOB H H 0.000 -4.782 -1.367 -13.508 -HFM C2B C CR5 0.000 -1.854 -4.310 -11.819 -HFM CMB C CH3 0.000 -1.751 -5.514 -12.828 -HFM HMB3 H H 0.000 -0.736 -5.809 -12.947 -HFM HMB2 H H 0.000 -2.308 -6.346 -12.468 -HFM HMB1 H H 0.000 -2.137 -5.232 -13.779 -HFM C1B C CR5 0.000 -1.406 -4.401 -10.449 -HFM CHB C C1 0.000 -0.929 -5.577 -9.806 -HFM HHB H H 0.000 -0.352 -6.482 -9.723 -HFM NC N NT 0.000 0.973 -3.152 -8.361 -HFM C4C C C 0.000 2.024 -3.448 -7.481 -HFM C3C C CH1 0.000 3.131 -3.965 -8.151 -HFM H3C3 H H 0.000 2.723 -4.984 -8.097 -HFM CAC C C1 0.000 4.389 -4.385 -7.401 -HFM HAC H H 0.000 4.403 -5.161 -6.655 -HFM CBC C C2 0.000 5.665 -3.573 -7.826 -HFM HBC2 H H 0.000 6.698 -3.729 -7.392 -HFM HBC1 H H 0.000 5.672 -2.754 -8.607 -HFM C2C C C 0.000 2.876 -3.894 -9.427 -HFM CMC C CH3 0.000 3.694 -4.282 -10.668 -HFM HMC3 H H 0.000 3.257 -5.129 -11.137 -HFM HMC2 H H 0.000 3.711 -3.475 -11.357 -HFM HMC1 H H 0.000 4.690 -4.518 -10.385 -HFM C1C C C 0.000 1.488 -3.537 -9.602 -HFM CHC C C1 0.000 0.736 -3.573 -10.766 -HFM HHC H H 0.000 1.139 -4.029 -11.655 -HFM NA N NR5 0.000 -2.832 -2.213 -7.534 -HFM C4A C CR5 0.000 -3.951 -2.260 -8.334 -HFM C3A C CR5 0.000 -5.113 -1.809 -7.700 -HFM CMA C CH3 0.000 -6.465 -1.625 -8.338 -HFM HMA3 H H 0.000 -7.214 -2.011 -7.696 -HFM HMA2 H H 0.000 -6.640 -0.594 -8.504 -HFM HMA1 H H 0.000 -6.492 -2.141 -9.262 -HFM C2A C CR5 0.000 -4.662 -1.306 -6.496 -HFM C1A C CR5 0.000 -3.328 -1.599 -6.344 -HFM CAA C CH2 0.000 -5.616 -0.617 -5.441 -HFM HAA1 H H 0.000 -6.478 -0.229 -5.986 -HFM HAA2 H H 0.000 -5.063 0.213 -4.996 -HFM CBA C CH2 0.000 -6.090 -1.562 -4.340 -HFM HBA1 H H 0.000 -5.229 -2.102 -3.940 -HFM HBA2 H H 0.000 -6.799 -2.275 -4.765 -HFM CGA C C 0.000 -6.772 -0.769 -3.207 -HFM O1A O OC -0.500 -7.271 -1.428 -2.268 -HFM O2A O OC -0.500 -6.732 0.480 -3.161 +HFM FE FE FE FE 3.00 24.945 24.588 27.880 +HFM CHA CHA C C1 0 21.546 24.722 27.588 +HFM CHB CHB C C1 0 25.127 23.012 24.859 +HFM CHC CHC C C1 0 28.344 24.487 28.166 +HFM CHD CHD C C1 0 24.727 26.177 30.906 +HFM NA NA N NRD5 -1 23.550 23.963 26.439 +HFM NB NB N NRD5 -1 26.500 23.856 26.682 +HFM NC NC N NRD5 1 26.337 25.228 29.315 +HFM ND ND N NRD5 -1 23.383 25.337 29.061 +HFM C1A C1A C CR5 0 22.203 24.116 26.507 +HFM C2A C2A C CR5 0 21.630 23.591 25.364 +HFM C3A C3A C CR5 0 22.645 23.104 24.589 +HFM C4A C4A C CR5 0 23.823 23.336 25.263 +HFM CMA CMA C CH3 0 22.476 22.431 23.250 +HFM CAA CAA C CH2 0 20.156 23.551 25.043 +HFM CBA CBA C CH2 0 19.437 22.325 25.598 +HFM CGA CGA C C 0 17.918 22.359 25.452 +HFM O1A O1A O O 0 17.405 21.723 24.507 +HFM O2A O2A O OC -1 17.265 23.022 26.285 +HFM C1B C1B C CR5 0 26.367 23.246 25.476 +HFM C2B C2B C CR5 0 27.624 22.913 24.978 +HFM C3B C3B C CR5 0 28.593 23.334 25.929 +HFM C4B C4B C CR5 0 27.862 23.908 26.969 +HFM CMB CMB C CH3 0 27.933 22.226 23.674 +HFM CAB CAB C C1 0 30.033 23.160 25.784 +HFM OAB OAB O OH1 0 30.907 23.593 26.665 +HFM C1C C1C C CR5 0 27.685 25.111 29.239 +HFM C2C C2C C CR5 0 28.276 25.695 30.360 +HFM C3C C3C C CR5 0 27.236 26.218 31.175 +HFM C4C C4C C CR5 0 26.057 25.891 30.505 +HFM CMC CMC C CH3 0 29.751 25.790 30.643 +HFM CAC CAC C C1 0 27.292 26.923 32.494 +HFM CBC CBC C C2 0 28.224 27.122 33.403 +HFM C1D C1D C CR5 0 23.497 25.944 30.273 +HFM C2D C2D C CR5 0 22.244 26.273 30.736 +HFM C3D C3D C CR5 0 21.340 25.853 29.802 +HFM C4D C4D C CR5 0 22.057 25.283 28.767 +HFM CMD CMD C CH3 0 21.910 26.955 32.039 +HFM CAD CAD C CH2 0 19.840 26.000 29.876 +HFM CBD CBD C CH2 0 19.302 27.270 29.224 +HFM CGD CGD C C 0 17.898 27.670 29.669 +HFM O1D O1D O O 0 16.934 27.320 28.956 +HFM O2D O2D O OC -1 17.784 28.327 30.725 +HFM HHA HHA H H 0 20.605 24.760 27.508 +HFM HHB HHB H H 0 25.180 22.538 24.043 +HFM HHC HHC H H 0 29.280 24.420 28.267 +HFM HHD HHD H H 0 24.658 26.575 31.760 +HFM HMA1 HMA1 H H 0 23.313 22.442 22.760 +HFM HMA2 HMA2 H H 0 21.809 22.900 22.724 +HFM HMA3 HMA3 H H 0 22.193 21.512 23.381 +HFM HAA1 HAA1 H H 0 20.023 23.582 24.072 +HFM HAA2 HAA2 H H 0 19.722 24.356 25.402 +HFM HBA1 HBA1 H H 0 19.657 22.234 26.554 +HFM HBA2 HBA2 H H 0 19.778 21.523 25.139 +HFM HMB1 HMB1 H H 0 28.785 22.536 23.328 +HFM HMB2 HMB2 H H 0 27.244 22.426 23.021 +HFM HMB3 HMB3 H H 0 27.973 21.266 23.814 +HFM HAB HAB H H 0 30.394 22.715 25.039 +HFM HOB HOB H H 0 31.762 23.393 26.405 +HFM HMC1 HMC1 H H 0 29.938 26.602 31.138 +HFM HMC2 HMC2 H H 0 30.251 25.814 29.812 +HFM HMC3 HMC3 H H 0 30.032 25.022 31.166 +HFM HAC HAC H H 0 26.493 27.356 32.747 +HFM HBC1 HBC1 H H 0 28.030 27.647 34.162 +HFM HBC2 HBC2 H H 0 29.071 26.720 33.315 +HFM HMD1 HMD1 H H 0 21.105 27.487 31.942 +HFM HMD2 HMD2 H H 0 22.636 27.541 32.303 +HFM HMD3 HMD3 H H 0 21.771 26.286 32.730 +HFM HAD1 HAD1 H H 0 19.552 25.982 30.815 +HFM HAD2 HAD2 H H 0 19.416 25.225 29.448 +HFM HBD1 HBD1 H H 0 19.296 27.146 28.247 +HFM HBD2 HBD2 H H 0 19.916 28.014 29.423 loop_ _chem_comp_tree.comp_id @@ -99,177 +99,253 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HFM O2D n/a CGD START -HFM CGD O2D CBD . -HFM O1D CGD . . -HFM CBD CGD CAD . -HFM HBD1 CBD . . -HFM HBD2 CBD . . -HFM CAD CBD C3D . -HFM HAD1 CAD . . -HFM HAD2 CAD . . -HFM C3D CAD C4D . -HFM C2D C3D C1D . -HFM CMD C2D HMD1 . -HFM HMD3 CMD . . -HFM HMD2 CMD . . -HFM HMD1 CMD . . -HFM C1D C2D CHD . -HFM CHD C1D HHD . -HFM HHD CHD . . -HFM C4D C3D ND . -HFM CHA C4D HHA . -HFM HHA CHA . . -HFM ND C4D FE . -HFM FE ND NA . -HFM NB FE C4B . -HFM C4B NB C3B . -HFM C3B C4B C2B . -HFM CAB C3B OAB . -HFM HAB CAB . . -HFM OAB CAB HOB . -HFM HOB OAB . . -HFM C2B C3B C1B . -HFM CMB C2B HMB1 . -HFM HMB3 CMB . . -HFM HMB2 CMB . . -HFM HMB1 CMB . . -HFM C1B C2B CHB . -HFM CHB C1B HHB . -HFM HHB CHB . . -HFM NC FE C4C . -HFM C4C NC C3C . -HFM C3C C4C C2C . -HFM H3C3 C3C . . -HFM CAC C3C CBC . -HFM HAC CAC . . -HFM CBC CAC HBC1 . -HFM HBC2 CBC . . -HFM HBC1 CBC . . -HFM C2C C3C C1C . -HFM CMC C2C HMC1 . -HFM HMC3 CMC . . -HFM HMC2 CMC . . -HFM HMC1 CMC . . -HFM C1C C2C CHC . -HFM CHC C1C HHC . -HFM HHC CHC . . -HFM NA FE C4A . -HFM C4A NA C3A . -HFM C3A C4A C2A . -HFM CMA C3A HMA1 . -HFM HMA3 CMA . . -HFM HMA2 CMA . . -HFM HMA1 CMA . . -HFM C2A C3A CAA . -HFM C1A C2A . . -HFM CAA C2A CBA . -HFM HAA1 CAA . . -HFM HAA2 CAA . . -HFM CBA CAA CGA . -HFM HBA1 CBA . . -HFM HBA2 CBA . . -HFM CGA CBA O2A . -HFM O1A CGA . . -HFM O2A CGA . END -HFM CHA C1A . ADD -HFM CHB C4A . ADD -HFM CHC C4B . ADD -HFM CHD C4C . ADD -HFM NA C1A . ADD -HFM NB C1B . ADD -HFM NC C1C . ADD -HFM ND C1D . ADD +HFM O2D n/a CGD START +HFM CGD O2D CBD . +HFM O1D CGD . . +HFM CBD CGD CAD . +HFM HBD1 CBD . . +HFM HBD2 CBD . . +HFM CAD CBD C3D . +HFM HAD1 CAD . . +HFM HAD2 CAD . . +HFM C3D CAD C4D . +HFM C2D C3D C1D . +HFM CMD C2D HMD1 . +HFM HMD3 CMD . . +HFM HMD2 CMD . . +HFM HMD1 CMD . . +HFM C1D C2D CHD . +HFM CHD C1D HHD . +HFM HHD CHD . . +HFM C4D C3D ND . +HFM CHA C4D HHA . +HFM HHA CHA . . +HFM ND C4D FE . +HFM FE ND NA . +HFM NB FE C4B . +HFM C4B NB C3B . +HFM C3B C4B C2B . +HFM CAB C3B OAB . +HFM HAB CAB . . +HFM OAB CAB HOB . +HFM HOB OAB . . +HFM C2B C3B C1B . +HFM CMB C2B HMB1 . +HFM HMB3 CMB . . +HFM HMB2 CMB . . +HFM HMB1 CMB . . +HFM C1B C2B CHB . +HFM CHB C1B HHB . +HFM HHB CHB . . +HFM NC FE C4C . +HFM C4C NC C3C . +HFM C3C C4C C2C . +HFM H3C3 C3C . . +HFM CAC C3C CBC . +HFM HAC CAC . . +HFM CBC CAC HBC1 . +HFM HBC2 CBC . . +HFM HBC1 CBC . . +HFM C2C C3C C1C . +HFM CMC C2C HMC1 . +HFM HMC3 CMC . . +HFM HMC2 CMC . . +HFM HMC1 CMC . . +HFM C1C C2C CHC . +HFM CHC C1C HHC . +HFM HHC CHC . . +HFM NA FE C4A . +HFM C4A NA C3A . +HFM C3A C4A C2A . +HFM CMA C3A HMA1 . +HFM HMA3 CMA . . +HFM HMA2 CMA . . +HFM HMA1 CMA . . +HFM C2A C3A CAA . +HFM C1A C2A . . +HFM CAA C2A CBA . +HFM HAA1 CAA . . +HFM HAA2 CAA . . +HFM CBA CAA CGA . +HFM HBA1 CBA . . +HFM HBA2 CBA . . +HFM CGA CBA O2A . +HFM O1A CGA . . +HFM O2A CGA . END +HFM CHA C1A . ADD +HFM CHB C4A . ADD +HFM CHC C4B . ADD +HFM CHD C4C . ADD +HFM NA C1A . ADD +HFM NB C1B . ADD +HFM NC C1C . ADD +HFM ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HFM CHA C(C[5a]C[5a]N[5a])2(H) +HFM CHB C(C[5a]C[5a]N[5a])2(H) +HFM CHC C(C[5a]C[5a]N[5a])2(H) +HFM CHD C(C[5a]C[5a]N[5a])2(H) +HFM NA N[5a](C[5a]C[5a]C)2{2|C<4>} +HFM NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HFM NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HFM ND N[5a](C[5a]C[5a]C)2{2|C<4>} +HFM C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HFM C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HFM C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HFM C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HFM CMA C(C[5a]C[5a]2)(H)3 +HFM CAA C(C[5a]C[5a]2)(CCHH)(H)2 +HFM CBA C(CC[5a]HH)(COO)(H)2 +HFM CGA C(CCHH)(O)2 +HFM O1A O(CCO) +HFM O2A O(CCO) +HFM C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HFM C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HFM C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CHO){1|C<3>} +HFM C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HFM CMB C(C[5a]C[5a]2)(H)3 +HFM CAB C(C[5a]C[5a]2)(OH)(H) +HFM OAB O(CC[5a]H)(H) +HFM C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HFM C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HFM C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HFM C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HFM CMC C(C[5a]C[5a]2)(H)3 +HFM CAC C(C[5a]C[5a]2)(CHH)(H) +HFM CBC C(CC[5a]H)(H)2 +HFM C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HFM C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HFM C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HFM C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HFM CMD C(C[5a]C[5a]2)(H)3 +HFM CAD C(C[5a]C[5a]2)(CCHH)(H)2 +HFM CBD C(CC[5a]HH)(COO)(H)2 +HFM CGD C(CCHH)(O)2 +HFM O1D O(CCO) +HFM O2D O(CCO) +HFM HHA H(CC[5a]2) +HFM HHB H(CC[5a]2) +HFM HHC H(CC[5a]2) +HFM HHD H(CC[5a]2) +HFM HMA1 H(CC[5a]HH) +HFM HMA2 H(CC[5a]HH) +HFM HMA3 H(CC[5a]HH) +HFM HAA1 H(CC[5a]CH) +HFM HAA2 H(CC[5a]CH) +HFM HBA1 H(CCCH) +HFM HBA2 H(CCCH) +HFM HMB1 H(CC[5a]HH) +HFM HMB2 H(CC[5a]HH) +HFM HMB3 H(CC[5a]HH) +HFM HAB H(CC[5a]O) +HFM HOB H(OC) +HFM HMC1 H(CC[5a]HH) +HFM HMC2 H(CC[5a]HH) +HFM HMC3 H(CC[5a]HH) +HFM HAC H(CC[5a]C) +HFM HBC1 H(CCH) +HFM HBC2 H(CCH) +HFM HMD1 H(CC[5a]HH) +HFM HMD2 H(CC[5a]HH) +HFM HMD3 H(CC[5a]HH) +HFM HAD1 H(CC[5a]CH) +HFM HAD2 H(CC[5a]CH) +HFM HBD1 H(CCCH) +HFM HBD2 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HFM NA FE single 2.090 0.020 2.090 0.020 -HFM NB FE single 2.090 0.020 2.090 0.020 -HFM NC FE single 1.945 0.020 1.945 0.020 -HFM FE ND single 2.090 0.020 2.090 0.020 -HFM CHA C1A double 1.483 0.020 1.483 0.020 -HFM CHA C4D single 1.483 0.020 1.483 0.020 -HFM HHA CHA single 1.082 0.013 0.975 0.010 -HFM CHB C4A double 1.483 0.020 1.483 0.020 -HFM CHB C1B single 1.483 0.020 1.483 0.020 -HFM HHB CHB single 1.082 0.013 0.975 0.010 -HFM CHC C4B double 1.483 0.020 1.483 0.020 -HFM CHC C1C single 1.475 0.020 1.475 0.020 -HFM HHC CHC single 1.082 0.013 0.975 0.010 -HFM CHD C4C double 1.340 0.020 1.340 0.020 -HFM CHD C1D single 1.483 0.020 1.483 0.020 -HFM HHD CHD single 1.082 0.013 0.975 0.010 -HFM NA C1A single 1.337 0.020 1.337 0.020 -HFM C4A NA single 1.337 0.020 1.337 0.020 -HFM NB C1B single 1.337 0.020 1.337 0.020 -HFM C4B NB single 1.337 0.020 1.337 0.020 -HFM NC C1C single 1.416 0.020 1.416 0.020 -HFM C4C NC single 1.416 0.020 1.416 0.020 -HFM ND C1D single 1.337 0.020 1.337 0.020 -HFM ND C4D single 1.337 0.020 1.337 0.020 -HFM C1A C2A single 1.490 0.020 1.490 0.020 -HFM C2A C3A double 1.490 0.020 1.490 0.020 -HFM CAA C2A single 1.510 0.020 1.510 0.020 -HFM C3A C4A single 1.490 0.020 1.490 0.020 -HFM CMA C3A single 1.506 0.020 1.506 0.020 -HFM HMA1 CMA single 1.089 0.010 0.989 0.005 -HFM HMA2 CMA single 1.089 0.010 0.989 0.005 -HFM HMA3 CMA single 1.089 0.010 0.989 0.005 -HFM CBA CAA single 1.524 0.020 1.524 0.020 -HFM HAA1 CAA single 1.089 0.010 0.989 0.005 -HFM HAA2 CAA single 1.089 0.010 0.989 0.005 -HFM CGA CBA single 1.510 0.020 1.510 0.020 -HFM HBA1 CBA single 1.089 0.010 0.989 0.005 -HFM HBA2 CBA single 1.089 0.010 0.989 0.005 -HFM O1A CGA deloc 1.250 0.020 1.250 0.020 -HFM O2A CGA deloc 1.250 0.020 1.250 0.020 -HFM C1B C2B double 1.490 0.020 1.490 0.020 -HFM C2B C3B single 1.490 0.020 1.490 0.020 -HFM CMB C2B single 1.506 0.020 1.506 0.020 -HFM C3B C4B single 1.490 0.020 1.490 0.020 -HFM CAB C3B double 1.483 0.020 1.483 0.020 -HFM HMB1 CMB single 1.089 0.010 0.989 0.005 -HFM HMB2 CMB single 1.089 0.010 0.989 0.005 -HFM HMB3 CMB single 1.089 0.010 0.989 0.005 -HFM OAB CAB single 1.330 0.020 1.330 0.020 -HFM HAB CAB single 1.082 0.013 0.975 0.010 -HFM HOB OAB single 0.970 0.012 0.839 0.014 -HFM C1C C2C double 1.330 0.020 1.330 0.020 -HFM C2C C3C single 1.500 0.020 1.500 0.020 -HFM CMC C2C single 1.500 0.020 1.500 0.020 -HFM C3C C4C single 1.500 0.020 1.500 0.020 -HFM CAC C3C single 1.510 0.020 1.510 0.020 -HFM H3C3 C3C single 1.089 0.010 0.989 0.005 -HFM HMC1 CMC single 1.089 0.010 0.989 0.005 -HFM HMC2 CMC single 1.089 0.010 0.989 0.005 -HFM HMC3 CMC single 1.089 0.010 0.989 0.005 -HFM CBC CAC double 1.320 0.020 1.320 0.020 -HFM HAC CAC single 1.082 0.013 0.975 0.010 -HFM HBC1 CBC single 1.082 0.013 0.975 0.010 -HFM HBC2 CBC single 1.082 0.013 0.975 0.010 -HFM C1D C2D double 1.490 0.020 1.490 0.020 -HFM C2D C3D single 1.490 0.020 1.490 0.020 -HFM CMD C2D single 1.506 0.020 1.506 0.020 -HFM C4D C3D double 1.490 0.020 1.490 0.020 -HFM C3D CAD single 1.510 0.020 1.510 0.020 -HFM HMD1 CMD single 1.089 0.010 0.989 0.005 -HFM HMD2 CMD single 1.089 0.010 0.989 0.005 -HFM HMD3 CMD single 1.089 0.010 0.989 0.005 -HFM CAD CBD single 1.524 0.020 1.524 0.020 -HFM HAD1 CAD single 1.089 0.010 0.989 0.005 -HFM HAD2 CAD single 1.089 0.010 0.989 0.005 -HFM CBD CGD single 1.510 0.020 1.510 0.020 -HFM HBD1 CBD single 1.089 0.010 0.989 0.005 -HFM HBD2 CBD single 1.089 0.010 0.989 0.005 -HFM O1D CGD deloc 1.250 0.020 1.250 0.020 -HFM CGD O2D deloc 1.250 0.020 1.250 0.020 +HFM FE NA SINGLE n 1.99 0.07 1.99 0.07 +HFM FE NB SINGLE n 1.99 0.07 1.99 0.07 +HFM FE NC SINGLE n 1.99 0.07 1.99 0.07 +HFM FE ND SINGLE n 1.99 0.07 1.99 0.07 +HFM CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +HFM CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +HFM CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +HFM CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 +HFM CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +HFM CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +HFM CHD C4C DOUBLE n 1.407 0.0200 1.407 0.0200 +HFM CHD C1D SINGLE n 1.393 0.0200 1.393 0.0200 +HFM NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +HFM NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +HFM NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +HFM NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +HFM NC C1C DOUBLE y 1.350 0.0200 1.350 0.0200 +HFM NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +HFM ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +HFM ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +HFM C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +HFM C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +HFM C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +HFM C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +HFM C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +HFM CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +HFM CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +HFM CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +HFM CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +HFM C1B C2B DOUBLE y 1.379 0.0175 1.379 0.0175 +HFM C2B C3B SINGLE y 1.413 0.0200 1.413 0.0200 +HFM C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +HFM C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +HFM C3B CAB DOUBLE n 1.443 0.0132 1.443 0.0132 +HFM CAB OAB SINGLE n 1.312 0.0200 1.312 0.0200 +HFM C1C C2C SINGLE y 1.379 0.0175 1.379 0.0175 +HFM C2C C3C DOUBLE y 1.401 0.0200 1.401 0.0200 +HFM C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +HFM C3C C4C SINGLE y 1.388 0.0111 1.388 0.0111 +HFM C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +HFM CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +HFM C1D C2D DOUBLE y 1.361 0.0165 1.361 0.0165 +HFM C2D C3D SINGLE y 1.361 0.0149 1.361 0.0149 +HFM C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +HFM C3D C4D DOUBLE y 1.374 0.0147 1.374 0.0147 +HFM C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +HFM CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +HFM CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +HFM CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +HFM CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +HFM CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +HFM CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +HFM CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +HFM CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +HFM CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +HFM CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +HFM CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +HFM CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +HFM CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +HFM CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +HFM CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +HFM CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +HFM CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +HFM CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +HFM CAB HAB SINGLE n 1.085 0.0150 0.941 0.0200 +HFM OAB HOB SINGLE n 0.966 0.0059 0.915 0.0200 +HFM CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +HFM CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +HFM CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +HFM CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +HFM CBC HBC1 SINGLE n 1.085 0.0150 0.943 0.0100 +HFM CBC HBC2 SINGLE n 1.085 0.0150 0.943 0.0100 +HFM CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +HFM CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +HFM CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +HFM CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +HFM CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +HFM CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +HFM CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -278,151 +354,148 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HFM O2D CGD O1D 123.000 3.000 -HFM O2D CGD CBD 118.500 3.000 -HFM O1D CGD CBD 118.500 3.000 -HFM CGD CBD HBD1 109.470 3.000 -HFM CGD CBD HBD2 109.470 3.000 -HFM CGD CBD CAD 109.470 3.000 -HFM HBD1 CBD HBD2 107.900 3.000 -HFM HBD1 CBD CAD 109.470 3.000 -HFM HBD2 CBD CAD 109.470 3.000 -HFM CBD CAD HAD1 109.470 3.000 -HFM CBD CAD HAD2 109.470 3.000 -HFM CBD CAD C3D 109.470 3.000 -HFM HAD1 CAD HAD2 107.900 3.000 -HFM HAD1 CAD C3D 109.470 3.000 -HFM HAD2 CAD C3D 109.470 3.000 -HFM CAD C3D C2D 126.000 3.000 -HFM CAD C3D C4D 126.000 3.000 -HFM C2D C3D C4D 108.000 3.000 -HFM C3D C2D CMD 126.000 3.000 -HFM C3D C2D C1D 108.000 3.000 -HFM CMD C2D C1D 126.000 3.000 -HFM C2D CMD HMD3 109.470 3.000 -HFM C2D CMD HMD2 109.470 3.000 -HFM C2D CMD HMD1 109.470 3.000 -HFM HMD3 CMD HMD2 109.470 3.000 -HFM HMD3 CMD HMD1 109.470 3.000 -HFM HMD2 CMD HMD1 109.470 3.000 -HFM C2D C1D CHD 117.000 3.000 -HFM C2D C1D ND 108.000 3.000 -HFM CHD C1D ND 108.000 3.000 -HFM C1D CHD HHD 120.000 3.000 -HFM C1D CHD C4C 120.000 3.000 -HFM HHD CHD C4C 120.000 3.000 -HFM C3D C4D CHA 117.000 3.000 -HFM C3D C4D ND 108.000 3.000 -HFM CHA C4D ND 108.000 3.000 -HFM C4D CHA HHA 120.000 3.000 -HFM C4D CHA C1A 120.000 3.000 -HFM HHA CHA C1A 120.000 3.000 -HFM C4D ND FE 126.000 3.000 -HFM C4D ND C1D 108.000 3.000 -HFM FE ND C1D 126.000 3.000 -HFM ND FE NB 180.000 3.000 -HFM ND FE NC 90.000 3.000 -HFM ND FE NA 90.000 3.000 -HFM NB FE NC 90.000 3.000 -HFM NB FE NA 90.000 3.000 -HFM NC FE NA 180.000 3.000 -HFM FE NB C4B 126.000 3.000 -HFM FE NB C1B 126.000 3.000 -HFM C4B NB C1B 108.000 3.000 -HFM NB C4B C3B 108.000 3.000 -HFM NB C4B CHC 108.000 3.000 -HFM C3B C4B CHC 117.000 3.000 -HFM C4B C3B CAB 117.000 3.000 -HFM C4B C3B C2B 108.000 3.000 -HFM CAB C3B C2B 117.000 3.000 -HFM C3B CAB HAB 120.000 3.000 -HFM C3B CAB OAB 120.000 3.000 -HFM HAB CAB OAB 120.000 3.000 -HFM CAB OAB HOB 120.000 3.000 -HFM C3B C2B CMB 126.000 3.000 -HFM C3B C2B C1B 108.000 3.000 -HFM CMB C2B C1B 126.000 3.000 -HFM C2B CMB HMB3 109.470 3.000 -HFM C2B CMB HMB2 109.470 3.000 -HFM C2B CMB HMB1 109.470 3.000 -HFM HMB3 CMB HMB2 109.470 3.000 -HFM HMB3 CMB HMB1 109.470 3.000 -HFM HMB2 CMB HMB1 109.470 3.000 -HFM C2B C1B CHB 117.000 3.000 -HFM C2B C1B NB 108.000 3.000 -HFM CHB C1B NB 108.000 3.000 -HFM C1B CHB HHB 120.000 3.000 -HFM C1B CHB C4A 120.000 3.000 -HFM HHB CHB C4A 120.000 3.000 -HFM FE NC C4C 109.500 3.000 -HFM FE NC C1C 109.500 3.000 -HFM C4C NC C1C 109.470 3.000 -HFM NC C4C C3C 120.000 3.000 -HFM NC C4C CHD 120.000 3.000 -HFM C3C C4C CHD 120.000 3.000 -HFM C4C C3C H3C3 108.810 3.000 -HFM C4C C3C CAC 109.470 3.000 -HFM C4C C3C C2C 111.000 3.000 -HFM H3C3 C3C CAC 108.810 3.000 -HFM H3C3 C3C C2C 108.810 3.000 -HFM CAC C3C C2C 109.470 3.000 -HFM C3C CAC HAC 120.000 3.000 -HFM C3C CAC CBC 120.000 3.000 -HFM HAC CAC CBC 120.000 3.000 -HFM CAC CBC HBC2 120.000 3.000 -HFM CAC CBC HBC1 120.000 3.000 -HFM HBC2 CBC HBC1 120.000 3.000 -HFM C3C C2C CMC 120.000 3.000 -HFM C3C C2C C1C 120.000 3.000 -HFM CMC C2C C1C 120.000 3.000 -HFM C2C CMC HMC3 109.470 3.000 -HFM C2C CMC HMC2 109.470 3.000 -HFM C2C CMC HMC1 109.470 3.000 -HFM HMC3 CMC HMC2 109.470 3.000 -HFM HMC3 CMC HMC1 109.470 3.000 -HFM HMC2 CMC HMC1 109.470 3.000 -HFM C2C C1C CHC 120.000 3.000 -HFM C2C C1C NC 120.000 3.000 -HFM CHC C1C NC 120.000 3.000 -HFM C1C CHC HHC 120.000 3.000 -HFM C1C CHC C4B 120.000 3.000 -HFM HHC CHC C4B 120.000 3.000 -HFM FE NA C4A 126.000 3.000 -HFM FE NA C1A 126.000 3.000 -HFM C4A NA C1A 108.000 3.000 -HFM NA C4A C3A 108.000 3.000 -HFM NA C4A CHB 108.000 3.000 -HFM C3A C4A CHB 117.000 3.000 -HFM C4A C3A CMA 126.000 3.000 -HFM C4A C3A C2A 108.000 3.000 -HFM CMA C3A C2A 126.000 3.000 -HFM C3A CMA HMA3 109.470 3.000 -HFM C3A CMA HMA2 109.470 3.000 -HFM C3A CMA HMA1 109.470 3.000 -HFM HMA3 CMA HMA2 109.470 3.000 -HFM HMA3 CMA HMA1 109.470 3.000 -HFM HMA2 CMA HMA1 109.470 3.000 -HFM C3A C2A C1A 108.000 3.000 -HFM C3A C2A CAA 126.000 3.000 -HFM C1A C2A CAA 126.000 3.000 -HFM C2A C1A CHA 117.000 3.000 -HFM C2A C1A NA 108.000 3.000 -HFM CHA C1A NA 108.000 3.000 -HFM C2A CAA HAA1 109.470 3.000 -HFM C2A CAA HAA2 109.470 3.000 -HFM C2A CAA CBA 109.470 3.000 -HFM HAA1 CAA HAA2 107.900 3.000 -HFM HAA1 CAA CBA 109.470 3.000 -HFM HAA2 CAA CBA 109.470 3.000 -HFM CAA CBA HBA1 109.470 3.000 -HFM CAA CBA HBA2 109.470 3.000 -HFM CAA CBA CGA 109.470 3.000 -HFM HBA1 CBA HBA2 107.900 3.000 -HFM HBA1 CBA CGA 109.470 3.000 -HFM HBA2 CBA CGA 109.470 3.000 -HFM CBA CGA O1A 118.500 3.000 -HFM CBA CGA O2A 118.500 3.000 -HFM O1A CGA O2A 123.000 3.000 +HFM FE NA C1A 127.3755 5.0 +HFM FE NA C4A 127.3755 5.0 +HFM FE NB C1B 127.1020 5.0 +HFM FE NB C4B 127.1020 5.0 +HFM FE NC C1C 127.1020 5.0 +HFM FE NC C4C 127.1020 5.0 +HFM FE ND C1D 127.3755 5.0 +HFM FE ND C4D 127.3755 5.0 +HFM C1A CHA C4D 124.237 3.00 +HFM C1A CHA HHA 117.882 3.00 +HFM C4D CHA HHA 117.882 3.00 +HFM C4A CHB C1B 124.237 3.00 +HFM C4A CHB HHB 117.882 3.00 +HFM C1B CHB HHB 117.882 3.00 +HFM C4B CHC C1C 124.237 3.00 +HFM C4B CHC HHC 117.882 3.00 +HFM C1C CHC HHC 117.882 3.00 +HFM C4C CHD C1D 124.237 3.00 +HFM C4C CHD HHD 117.882 3.00 +HFM C1D CHD HHD 117.882 3.00 +HFM C1A NA C4A 105.249 3.00 +HFM C1B NB C4B 105.796 3.00 +HFM C1C NC C4C 105.796 3.00 +HFM C1D ND C4D 105.249 3.00 +HFM CHA C1A NA 122.751 3.00 +HFM CHA C1A C2A 128.506 3.00 +HFM NA C1A C2A 108.743 1.50 +HFM C1A C2A C3A 108.632 3.00 +HFM C1A C2A CAA 125.377 3.00 +HFM C3A C2A CAA 125.990 1.50 +HFM C2A C3A C4A 108.632 3.00 +HFM C2A C3A CMA 124.744 3.00 +HFM C4A C3A CMA 126.624 1.50 +HFM CHB C4A NA 122.751 3.00 +HFM CHB C4A C3A 128.506 3.00 +HFM NA C4A C3A 108.743 1.50 +HFM C3A CMA HMA1 109.572 1.50 +HFM C3A CMA HMA2 109.572 1.50 +HFM C3A CMA HMA3 109.572 1.50 +HFM HMA1 CMA HMA2 109.322 1.87 +HFM HMA1 CMA HMA3 109.322 1.87 +HFM HMA2 CMA HMA3 109.322 1.87 +HFM C2A CAA CBA 113.932 3.00 +HFM C2A CAA HAA1 109.001 1.50 +HFM C2A CAA HAA2 109.001 1.50 +HFM CBA CAA HAA1 108.631 1.50 +HFM CBA CAA HAA2 108.631 1.50 +HFM HAA1 CAA HAA2 107.419 2.31 +HFM CAA CBA CGA 114.716 3.00 +HFM CAA CBA HBA1 108.790 1.50 +HFM CAA CBA HBA2 108.790 1.50 +HFM CGA CBA HBA1 108.586 1.50 +HFM CGA CBA HBA2 108.586 1.50 +HFM HBA1 CBA HBA2 107.505 1.50 +HFM CBA CGA O1A 117.968 3.00 +HFM CBA CGA O2A 117.968 3.00 +HFM O1A CGA O2A 124.063 1.82 +HFM CHB C1B NB 122.477 3.00 +HFM CHB C1B C2B 128.232 3.00 +HFM NB C1B C2B 109.291 1.50 +HFM C1B C2B C3B 108.186 3.00 +HFM C1B C2B CMB 126.778 1.50 +HFM C3B C2B CMB 125.036 3.00 +HFM C2B C3B C4B 107.432 3.00 +HFM C2B C3B CAB 127.132 3.00 +HFM C4B C3B CAB 125.436 3.00 +HFM CHC C4B NB 121.757 3.00 +HFM CHC C4B C3B 128.949 3.00 +HFM NB C4B C3B 109.294 2.29 +HFM C2B CMB HMB1 109.572 1.50 +HFM C2B CMB HMB2 109.572 1.50 +HFM C2B CMB HMB3 109.572 1.50 +HFM HMB1 CMB HMB2 109.322 1.87 +HFM HMB1 CMB HMB3 109.322 1.87 +HFM HMB2 CMB HMB3 109.322 1.87 +HFM C3B CAB OAB 118.122 3.00 +HFM C3B CAB HAB 121.534 2.64 +HFM OAB CAB HAB 120.344 3.00 +HFM CAB OAB HOB 110.328 3.00 +HFM CHC C1C NC 122.477 3.00 +HFM CHC C1C C2C 128.232 3.00 +HFM NC C1C C2C 109.291 1.50 +HFM C1C C2C C3C 108.186 3.00 +HFM C1C C2C CMC 126.778 1.50 +HFM C3C C2C CMC 125.036 3.00 +HFM C2C C3C C4C 107.432 3.00 +HFM C2C C3C CAC 125.770 3.00 +HFM C4C C3C CAC 126.798 3.00 +HFM CHD C4C NC 121.757 3.00 +HFM CHD C4C C3C 128.949 3.00 +HFM NC C4C C3C 109.294 2.29 +HFM C2C CMC HMC1 109.572 1.50 +HFM C2C CMC HMC2 109.572 1.50 +HFM C2C CMC HMC3 109.572 1.50 +HFM HMC1 CMC HMC2 109.322 1.87 +HFM HMC1 CMC HMC3 109.322 1.87 +HFM HMC2 CMC HMC3 109.322 1.87 +HFM C3C CAC CBC 127.109 3.00 +HFM C3C CAC HAC 116.019 1.61 +HFM CBC CAC HAC 116.872 2.59 +HFM CAC CBC HBC1 119.970 1.50 +HFM CAC CBC HBC2 119.970 1.50 +HFM HBC1 CBC HBC2 120.061 1.50 +HFM CHD C1D ND 122.751 3.00 +HFM CHD C1D C2D 128.506 3.00 +HFM ND C1D C2D 108.743 1.50 +HFM C1D C2D C3D 108.632 3.00 +HFM C1D C2D CMD 126.624 1.50 +HFM C3D C2D CMD 124.744 3.00 +HFM C2D C3D C4D 108.632 3.00 +HFM C2D C3D CAD 125.990 1.50 +HFM C4D C3D CAD 125.377 3.00 +HFM CHA C4D ND 122.751 3.00 +HFM CHA C4D C3D 128.506 3.00 +HFM ND C4D C3D 108.743 1.50 +HFM C2D CMD HMD1 109.572 1.50 +HFM C2D CMD HMD2 109.572 1.50 +HFM C2D CMD HMD3 109.572 1.50 +HFM HMD1 CMD HMD2 109.322 1.87 +HFM HMD1 CMD HMD3 109.322 1.87 +HFM HMD2 CMD HMD3 109.322 1.87 +HFM C3D CAD CBD 113.932 3.00 +HFM C3D CAD HAD1 109.001 1.50 +HFM C3D CAD HAD2 109.001 1.50 +HFM CBD CAD HAD1 108.631 1.50 +HFM CBD CAD HAD2 108.631 1.50 +HFM HAD1 CAD HAD2 107.419 2.31 +HFM CAD CBD CGD 114.716 3.00 +HFM CAD CBD HBD1 108.790 1.50 +HFM CAD CBD HBD2 108.790 1.50 +HFM CGD CBD HBD1 108.586 1.50 +HFM CGD CBD HBD2 108.586 1.50 +HFM HBD1 CBD HBD2 107.505 1.50 +HFM CBD CGD O1D 117.968 3.00 +HFM CBD CGD O2D 117.968 3.00 +HFM O1D CGD O2D 124.063 1.82 +HFM NA FE NB 89.85 5.66 +HFM NA FE ND 89.85 5.66 +HFM NA FE NC 180.0 14.24 +HFM NB FE ND 180.0 14.24 +HFM NB FE NC 89.85 5.66 +HFM ND FE NC 89.85 5.66 loop_ _chem_comp_tor.comp_id @@ -434,149 +507,176 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HFM var_1 O2D CGD CBD CAD 29.480 20.000 3 -HFM var_2 CGD CBD CAD C3D -154.063 20.000 3 -HFM var_3 CBD CAD C3D C4D -110.046 20.000 2 -HFM CONST_1 CAD C3D C2D C1D 180.000 0.000 0 -HFM var_4 C3D C2D CMD HMD1 12.322 20.000 1 -HFM CONST_2 C3D C2D C1D CHD 180.000 0.000 0 -HFM var_5 C2D C1D CHD C4C 180.000 20.000 1 -HFM var_6 C1D CHD C4C NC 0.000 20.000 1 -HFM CONST_3 CAD C3D C4D ND 180.000 0.000 0 -HFM var_7 C3D C4D CHA C1A 180.000 20.000 1 -HFM var_8 C4D CHA C1A C2A 180.000 20.000 1 -HFM CONST_4 C3D C4D ND FE 180.000 0.000 0 -HFM CONST_5 C4D ND C1D C2D 0.000 0.000 0 -HFM var_9 C1D ND FE NC 0.000 20.000 1 -HFM var_10 C4B NB FE NC 0.000 20.000 1 -HFM CONST_6 FE NB C1B C2B 180.000 0.000 0 -HFM CONST_7 FE NB C4B C3B 180.000 0.000 0 -HFM CONST_8 NB C4B C3B C2B 0.000 0.000 0 -HFM CONST_9 C4B C3B CAB OAB -58.966 0.000 0 -HFM var_11 C3B CAB OAB HOB -179.997 20.000 1 -HFM CONST_10 C4B C3B C2B C1B 0.000 0.000 0 -HFM var_12 C3B C2B CMB HMB1 2.741 20.000 1 -HFM CONST_11 C3B C2B C1B CHB 180.000 0.000 0 -HFM var_13 C2B C1B CHB C4A 180.000 20.000 1 -HFM var_14 C1B CHB C4A NA 0.000 20.000 1 -HFM var_15 C4C NC FE ND 0.000 20.000 1 -HFM var_16 FE NC C1C C2C 180.000 20.000 1 -HFM var_17 FE NC C4C C3C 180.000 20.000 1 -HFM var_18 NC C4C C3C C2C 0.000 20.000 3 -HFM var_19 C4C C3C CAC CBC -118.762 20.000 1 -HFM CONST_12 C3C CAC CBC HBC1 0.033 0.000 0 -HFM var_20 C4C C3C C2C C1C 0.000 20.000 3 -HFM var_21 C3C C2C CMC HMC1 -9.765 20.000 1 -HFM var_22 C3C C2C C1C CHC 180.000 20.000 1 -HFM var_23 C2C C1C CHC C4B 180.000 20.000 1 -HFM var_24 C1C CHC C4B NB 0.000 20.000 1 -HFM var_25 C1A NA FE ND 0.000 20.000 1 -HFM CONST_13 FE NA C1A C2A 180.000 0.000 0 -HFM CONST_14 FE NA C4A C3A 180.000 0.000 0 -HFM CONST_15 NA C4A C3A C2A 0.000 0.000 0 -HFM var_26 C4A C3A CMA HMA1 16.069 20.000 1 -HFM CONST_16 C4A C3A C2A CAA 180.000 0.000 0 -HFM CONST_17 C3A C2A C1A CHA 180.000 0.000 0 -HFM var_27 C3A C2A CAA CBA 96.307 20.000 2 -HFM var_28 C2A CAA CBA CGA 168.669 20.000 3 -HFM var_29 CAA CBA CGA O2A -9.619 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -HFM chir_01 NC FE C1C C4C positiv -HFM chir_02 C3C C2C C4C CAC positiv -HFM chir_03 FE ND NB NC cross2 +HFM sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +HFM sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +HFM const_0 CMA C3A C4A CHB 0.000 0.0 1 +HFM sp2_sp3_1 C2A C3A CMA HMA1 150.000 20.0 6 +HFM sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +HFM sp2_sp3_2 O1A CGA CBA CAA 120.000 20.0 6 +HFM const_1 CHB C1B C2B CMB 0.000 0.0 1 +HFM const_2 CMB C2B C3B CAB 0.000 0.0 1 +HFM sp2_sp3_3 C1B C2B CMB HMB1 150.000 20.0 6 +HFM sp2_sp2_3 NA C4A CHB C1B 0.000 5.0 2 +HFM sp2_sp2_4 NB C1B CHB C4A 0.000 5.0 2 +HFM const_3 CAB C3B C4B CHC 0.000 0.0 1 +HFM sp2_sp2_5 C2B C3B CAB OAB 180.000 5.0 2 +HFM sp2_sp2_6 C3B CAB OAB HOB 180.000 5.0 2 +HFM const_4 CHC C1C C2C CMC 0.000 0.0 1 +HFM const_5 CMC C2C C3C CAC 0.000 0.0 1 +HFM sp2_sp3_4 C1C C2C CMC HMC1 150.000 20.0 6 +HFM const_6 CAC C3C C4C CHD 0.000 0.0 1 +HFM sp2_sp2_7 C2C C3C CAC CBC 180.000 5.0 2 +HFM sp2_sp2_8 NB C4B CHC C1C 0.000 5.0 2 +HFM sp2_sp2_9 NC C1C CHC C4B 0.000 5.0 2 +HFM sp2_sp2_10 C3C CAC CBC HBC1 180.000 5.0 2 +HFM const_7 CHD C1D C2D CMD 0.000 0.0 1 +HFM const_8 CMD C2D C3D CAD 0.000 0.0 1 +HFM sp2_sp3_5 C1D C2D CMD HMD1 150.000 20.0 6 +HFM const_9 CAD C3D C4D CHA 0.000 0.0 1 +HFM sp2_sp3_6 C2D C3D CAD CBD -90.000 20.0 6 +HFM sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +HFM sp2_sp3_7 O1D CGD CBD CAD 120.000 20.0 6 +HFM sp2_sp2_11 NC C4C CHD C1D 0.000 5.0 2 +HFM sp2_sp2_12 ND C1D CHD C4C 0.000 5.0 2 +HFM const_10 CHB C4A NA C1A 180.000 0.0 1 +HFM const_11 CHA C1A NA C4A 180.000 0.0 1 +HFM const_12 CHB C1B NB C4B 180.000 0.0 1 +HFM const_13 CHC C4B NB C1B 180.000 0.0 1 +HFM const_14 CHC C1C NC C4C 180.000 0.0 1 +HFM const_15 CHD C4C NC C1C 180.000 0.0 1 +HFM const_16 CHD C1D ND C4D 180.000 0.0 1 +HFM const_17 CHA C4D ND C1D 180.000 0.0 1 +HFM const_18 CHA C1A C2A CAA 0.000 0.0 1 +HFM const_19 CAA C2A C3A CMA 0.000 0.0 1 +HFM sp2_sp3_8 C1A C2A CAA CBA -90.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HFM plan-1 CHA 0.020 -HFM plan-1 C1A 0.020 -HFM plan-1 C4D 0.020 -HFM plan-1 HHA 0.020 -HFM plan-2 CHB 0.020 -HFM plan-2 C4A 0.020 -HFM plan-2 C1B 0.020 -HFM plan-2 HHB 0.020 -HFM plan-3 CHC 0.020 -HFM plan-3 C4B 0.020 -HFM plan-3 C1C 0.020 -HFM plan-3 HHC 0.020 -HFM plan-4 CHD 0.020 -HFM plan-4 C4C 0.020 -HFM plan-4 C1D 0.020 -HFM plan-4 HHD 0.020 -HFM plan-5 NA 0.020 -HFM plan-5 FE 0.020 -HFM plan-5 C1A 0.020 -HFM plan-5 C4A 0.020 -HFM plan-5 C2A 0.020 -HFM plan-5 C3A 0.020 -HFM plan-5 CHA 0.020 -HFM plan-5 CAA 0.020 -HFM plan-5 CMA 0.020 -HFM plan-5 CHB 0.020 -HFM plan-5 HHA 0.020 -HFM plan-5 HHB 0.020 -HFM plan-6 NB 0.020 -HFM plan-6 FE 0.020 -HFM plan-6 C1B 0.020 -HFM plan-6 C4B 0.020 -HFM plan-6 C2B 0.020 -HFM plan-6 C3B 0.020 -HFM plan-6 CHB 0.020 -HFM plan-6 CMB 0.020 -HFM plan-6 CAB 0.020 -HFM plan-6 CHC 0.020 -HFM plan-6 OAB 0.020 -HFM plan-6 HAB 0.020 -HFM plan-6 HHB 0.020 -HFM plan-6 HHC 0.020 -HFM plan-7 ND 0.020 -HFM plan-7 FE 0.020 -HFM plan-7 C1D 0.020 -HFM plan-7 C4D 0.020 -HFM plan-7 C2D 0.020 -HFM plan-7 C3D 0.020 -HFM plan-7 CHD 0.020 -HFM plan-7 CMD 0.020 -HFM plan-7 CAD 0.020 -HFM plan-7 CHA 0.020 -HFM plan-7 HHD 0.020 -HFM plan-7 HHA 0.020 -HFM plan-8 CGA 0.020 -HFM plan-8 CBA 0.020 -HFM plan-8 O1A 0.020 -HFM plan-8 O2A 0.020 -HFM plan-9 C1C 0.020 -HFM plan-9 CHC 0.020 -HFM plan-9 NC 0.020 -HFM plan-9 C2C 0.020 -HFM plan-9 HHC 0.020 -HFM plan-10 C2C 0.020 -HFM plan-10 C1C 0.020 -HFM plan-10 C3C 0.020 -HFM plan-10 CMC 0.020 -HFM plan-11 C4C 0.020 -HFM plan-11 CHD 0.020 -HFM plan-11 NC 0.020 -HFM plan-11 C3C 0.020 -HFM plan-11 HHD 0.020 -HFM plan-12 CAC 0.020 -HFM plan-12 C3C 0.020 -HFM plan-12 CBC 0.020 -HFM plan-12 HAC 0.020 +HFM plan-14 FE 0.060 +HFM plan-14 NA 0.060 +HFM plan-14 C1A 0.060 +HFM plan-14 C4A 0.060 +HFM plan-15 FE 0.060 +HFM plan-15 NB 0.060 +HFM plan-15 C1B 0.060 +HFM plan-15 C4B 0.060 +HFM plan-16 FE 0.060 +HFM plan-16 NC 0.060 +HFM plan-16 C1C 0.060 +HFM plan-16 C4C 0.060 +HFM plan-17 FE 0.060 +HFM plan-17 ND 0.060 +HFM plan-17 C1D 0.060 +HFM plan-17 C4D 0.060 +HFM plan-1 C1A 0.020 +HFM plan-1 C2A 0.020 +HFM plan-1 C3A 0.020 +HFM plan-1 C4A 0.020 +HFM plan-1 CAA 0.020 +HFM plan-1 CHA 0.020 +HFM plan-1 CHB 0.020 +HFM plan-1 CMA 0.020 +HFM plan-1 NA 0.020 +HFM plan-2 C1B 0.020 +HFM plan-2 C2B 0.020 +HFM plan-2 C3B 0.020 +HFM plan-2 C4B 0.020 +HFM plan-2 CAB 0.020 +HFM plan-2 CHB 0.020 +HFM plan-2 CHC 0.020 +HFM plan-2 CMB 0.020 +HFM plan-2 NB 0.020 +HFM plan-3 C1C 0.020 +HFM plan-3 C2C 0.020 +HFM plan-3 C3C 0.020 +HFM plan-3 C4C 0.020 +HFM plan-3 CAC 0.020 +HFM plan-3 CHC 0.020 +HFM plan-3 CHD 0.020 +HFM plan-3 CMC 0.020 +HFM plan-3 NC 0.020 +HFM plan-4 C1D 0.020 +HFM plan-4 C2D 0.020 +HFM plan-4 C3D 0.020 +HFM plan-4 C4D 0.020 +HFM plan-4 CAD 0.020 +HFM plan-4 CHA 0.020 +HFM plan-4 CHD 0.020 +HFM plan-4 CMD 0.020 +HFM plan-4 ND 0.020 +HFM plan-5 C1A 0.020 +HFM plan-5 C4D 0.020 +HFM plan-5 CHA 0.020 +HFM plan-5 HHA 0.020 +HFM plan-6 C1B 0.020 +HFM plan-6 C4A 0.020 +HFM plan-6 CHB 0.020 +HFM plan-6 HHB 0.020 +HFM plan-7 C1C 0.020 +HFM plan-7 C4B 0.020 +HFM plan-7 CHC 0.020 +HFM plan-7 HHC 0.020 +HFM plan-8 C1D 0.020 +HFM plan-8 C4C 0.020 +HFM plan-8 CHD 0.020 +HFM plan-8 HHD 0.020 +HFM plan-9 CBA 0.020 +HFM plan-9 CGA 0.020 +HFM plan-9 O1A 0.020 +HFM plan-9 O2A 0.020 +HFM plan-10 C3B 0.020 +HFM plan-10 CAB 0.020 +HFM plan-10 HAB 0.020 +HFM plan-10 OAB 0.020 +HFM plan-11 C3C 0.020 +HFM plan-11 CAC 0.020 +HFM plan-11 CBC 0.020 +HFM plan-11 HAC 0.020 +HFM plan-12 CAC 0.020 +HFM plan-12 CBC 0.020 HFM plan-12 HBC1 0.020 HFM plan-12 HBC2 0.020 -HFM plan-13 CGD 0.020 -HFM plan-13 CBD 0.020 -HFM plan-13 O1D 0.020 -HFM plan-13 O2D 0.020 +HFM plan-13 CBD 0.020 +HFM plan-13 CGD 0.020 +HFM plan-13 O1D 0.020 +HFM plan-13 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HFM ring-1 NA YES +HFM ring-1 C1A YES +HFM ring-1 C2A YES +HFM ring-1 C3A YES +HFM ring-1 C4A YES +HFM ring-2 NB YES +HFM ring-2 C1B YES +HFM ring-2 C2B YES +HFM ring-2 C3B YES +HFM ring-2 C4B YES +HFM ring-3 NC YES +HFM ring-3 C1C YES +HFM ring-3 C2C YES +HFM ring-3 C3C YES +HFM ring-3 C4C YES +HFM ring-4 ND YES +HFM ring-4 C1D YES +HFM ring-4 C2D YES +HFM ring-4 C3D YES +HFM ring-4 C4D YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HFM acedrg 311 'dictionary generator' +HFM 'acedrg_database' 12 'data source' +HFM rdkit 2019.09.1 'Chemoinformatics tool' +HFM servalcat 0.4.93 'optimization tool' +HFM metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HFW.cif b/h/HFW.cif new file mode 100644 index 000000000..06d0e92b5 --- /dev/null +++ b/h/HFW.cif @@ -0,0 +1,662 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +HFW HFW "Dawson-type polyoxometalate" NON-POLYMER 63 63 . + +data_comp_HFW +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +HFW W1 W1 W W 10.00 -22.183 20.013 -11.300 +HFW HF1 HF1 HF HF 8.00 -19.487 22.160 -12.160 +HFW W2 W2 W W 10.00 -20.320 20.253 -9.283 +HFW W6 W6 W W 11.00 -20.547 24.456 -9.388 +HFW W3 W3 W W 11.00 -24.416 20.201 -9.244 +HFW W7 W7 W W 11.00 -22.591 24.196 -11.605 +HFW W4 W4 W W 11.00 -22.576 20.436 -7.249 +HFW W5 W5 W W 11.00 -20.537 22.609 -7.347 +HFW W8 W8 W W 11.00 -24.388 22.113 -11.533 +HFW W9 W9 W W 10.00 -26.426 22.058 -7.616 +HFW W10 W10 W W 10.00 -24.584 22.294 -5.617 +HFW W11 W11 W W 11.00 -22.560 24.486 -5.708 +HFW W12 W12 W W 11.00 -22.603 26.285 -7.758 +HFW W13 W13 W W 11.00 -24.602 26.031 -9.923 +HFW W14 W14 W W 11.00 -26.411 23.989 -9.892 +HFW W15 W15 W W 11.00 -27.317 24.906 -7.136 +HFW W16 W16 W W 11.00 -25.475 25.143 -5.132 +HFW W17 W17 W W 11.00 -25.498 26.928 -7.183 +HFW P1 P1 P P 0 -22.304 22.135 -9.560 +HFW P2 P2 P P 0 -24.675 24.326 -7.635 +HFW O1 O1 O O -1 -22.584 18.628 -12.275 +HFW O1L O1L O O -2 -21.044 20.297 -12.585 +HFW O2 O2 O O -2 -20.922 19.131 -10.476 +HFW O2L O2L O O -2 -18.981 20.565 -10.351 +HFW O3 O3 O O -1 -19.229 19.061 -8.638 +HFW O3L O3L O O -2 -19.268 23.582 -10.181 +HFW O4 O4 O O -2 -23.347 19.260 -10.246 +HFW O4L O4L O O -2 -21.588 23.293 -12.704 +HFW O5 O5 O O -2 -21.378 19.514 -8.114 +HFW O6 O6 O O -2 -19.580 21.428 -8.217 +HFW O7 O7 O O -2 -23.299 20.953 -12.265 +HFW O8 O8 O O 0 -21.361 21.197 -10.317 +HFW O9 O9 O O -2 -25.175 20.835 -10.667 +HFW O10 O10 O O -1 -25.422 18.816 -9.560 +HFW O11 O11 O O -2 -23.737 19.321 -7.907 +HFW O12 O12 O O -1 -22.191 19.230 -6.056 +HFW O13 O13 O O -2 -21.315 21.333 -6.470 +HFW O14 O14 O O -1 -19.262 22.370 -6.188 +HFW O15 O15 O O -2 -19.606 23.914 -8.026 +HFW O16 O16 O O -1 -19.356 25.684 -9.708 +HFW O17 O17 O O -2 -21.209 24.989 -10.905 +HFW O18 O18 O O -1 -22.314 25.311 -12.912 +HFW O19 O19 O O -2 -23.789 23.378 -12.568 +HFW O20 O20 O O -1 -25.392 21.580 -12.851 +HFW O21 O21 O OP -1 -23.210 21.307 -8.628 +HFW O22 O22 O OP -1 -21.480 23.131 -8.719 +HFW O23 O23 O OP -1 -23.178 22.913 -10.564 +HFW O24 O24 O O -2 -25.779 20.525 -8.182 +HFW O25 O25 O O -2 -23.787 20.781 -6.021 +HFW O26 O26 O O -2 -20.987 23.821 -6.148 +HFW O27 O27 O O -2 -21.030 25.794 -8.356 +HFW O28 O28 O O -2 -23.812 25.438 -11.372 +HFW O29 O29 O O -2 -25.758 23.205 -11.330 +HFW O30 O30 O O -2 -26.991 22.513 -9.191 +HFW O31 O31 O O -1 -27.872 21.090 -7.577 +HFW O32 O32 O O -2 -26.083 21.500 -6.004 +HFW O33 O33 O O -1 -24.637 21.505 -4.067 +HFW O34 O34 O O -2 -23.132 23.011 -4.998 +HFW O35 O35 O O -1 -21.724 24.671 -4.193 +HFW O36 O36 O O -2 -21.936 26.043 -6.169 +HFW O37 O37 O O -1 -21.795 27.825 -7.812 +HFW O38 O38 O O -2 -23.078 26.649 -9.382 +HFW O39 O39 O O -1 -24.657 27.460 -10.914 +HFW O40 O40 O O -2 -26.084 25.510 -10.672 +HFW O41 O41 O O -1 -27.856 23.880 -10.855 +HFW O42 O42 O O 0 -24.925 22.861 -7.232 +HFW O43 O43 O OP -1 -23.222 24.716 -7.307 +HFW O44 O44 O OP -1 -24.917 24.498 -9.147 +HFW O45 O45 O OP -1 -25.631 25.226 -6.861 +HFW O46 O46 O O -2 -27.523 23.196 -6.877 +HFW O47 O47 O O -2 -25.546 23.449 -4.732 +HFW O48 O48 O O -2 -23.773 25.376 -4.818 +HFW O49 O49 O O -2 -23.808 27.310 -7.022 +HFW O50 O50 O O -2 -25.559 27.085 -8.915 +HFW O51 O51 O O -2 -27.506 24.893 -8.872 +HFW O52 O52 O O -1 -29.052 25.010 -7.048 +HFW O53 O53 O O -2 -27.196 25.098 -5.408 +HFW O54 O54 O O -1 -25.730 25.435 -3.436 +HFW O55 O55 O O -2 -25.595 26.852 -5.446 +HFW O56 O56 O O -1 -25.776 28.644 -7.129 +HFW O57 O57 O O -2 -27.215 26.643 -7.217 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HFW P1 P(O)4 +HFW P2 P(O)4 +HFW O1 O +HFW O1L O +HFW O2 O +HFW O2L O +HFW O3 O +HFW O3L O +HFW O4 O +HFW O4L O +HFW O5 O +HFW O6 O +HFW O7 O +HFW O8 O(PO3) +HFW O9 O +HFW O10 O +HFW O11 O +HFW O12 O +HFW O13 O +HFW O14 O +HFW O15 O +HFW O16 O +HFW O17 O +HFW O18 O +HFW O19 O +HFW O20 O +HFW O21 O(PO3) +HFW O22 O(PO3) +HFW O23 O(PO3) +HFW O24 O +HFW O25 O +HFW O26 O +HFW O27 O +HFW O28 O +HFW O29 O +HFW O30 O +HFW O31 O +HFW O32 O +HFW O33 O +HFW O34 O +HFW O35 O +HFW O36 O +HFW O37 O +HFW O38 O +HFW O39 O +HFW O40 O +HFW O41 O +HFW O42 O(PO3) +HFW O43 O(PO3) +HFW O44 O(PO3) +HFW O45 O(PO3) +HFW O46 O +HFW O47 O +HFW O48 O +HFW O49 O +HFW O50 O +HFW O51 O +HFW O52 O +HFW O53 O +HFW O54 O +HFW O55 O +HFW O56 O +HFW O57 O + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +HFW O1 W1 SINGLE n 1.74 0.03 1.74 0.03 +HFW O1L W1 SINGLE n 1.74 0.03 1.74 0.03 +HFW O1L HF1 SINGLE n 2.53 0.2 2.53 0.2 +HFW O2 W1 SINGLE n 1.74 0.03 1.74 0.03 +HFW O2 W2 SINGLE n 1.74 0.03 1.74 0.03 +HFW O2L W2 SINGLE n 1.74 0.03 1.74 0.03 +HFW O2L HF1 SINGLE n 2.53 0.2 2.53 0.2 +HFW O3 W2 SINGLE n 1.74 0.03 1.74 0.03 +HFW O3L W6 SINGLE n 1.74 0.03 1.74 0.03 +HFW O3L HF1 SINGLE n 2.53 0.2 2.53 0.2 +HFW O4 W1 SINGLE n 1.74 0.03 1.74 0.03 +HFW O4 W3 SINGLE n 1.74 0.03 1.74 0.03 +HFW O4L W7 SINGLE n 1.74 0.03 1.74 0.03 +HFW O4L HF1 SINGLE n 2.53 0.2 2.53 0.2 +HFW O5 W2 SINGLE n 1.74 0.03 1.74 0.03 +HFW O5 W4 SINGLE n 1.74 0.03 1.74 0.03 +HFW O6 W2 SINGLE n 1.74 0.03 1.74 0.03 +HFW O6 W5 SINGLE n 1.74 0.03 1.74 0.03 +HFW O7 W1 SINGLE n 1.74 0.03 1.74 0.03 +HFW O7 W8 SINGLE n 1.74 0.03 1.74 0.03 +HFW O8 W1 SINGLE n 1.74 0.03 1.74 0.03 +HFW O8 W2 SINGLE n 1.74 0.03 1.74 0.03 +HFW O9 W3 SINGLE n 1.74 0.03 1.74 0.03 +HFW O9 W8 SINGLE n 1.74 0.03 1.74 0.03 +HFW O10 W3 SINGLE n 1.74 0.03 1.74 0.03 +HFW O11 W3 SINGLE n 1.74 0.03 1.74 0.03 +HFW O11 W4 SINGLE n 1.74 0.03 1.74 0.03 +HFW O12 W4 SINGLE n 1.74 0.03 1.74 0.03 +HFW O13 W4 SINGLE n 1.74 0.03 1.74 0.03 +HFW O13 W5 SINGLE n 1.74 0.03 1.74 0.03 +HFW O14 W5 SINGLE n 1.74 0.03 1.74 0.03 +HFW O15 W5 SINGLE n 1.74 0.03 1.74 0.03 +HFW O15 W6 SINGLE n 1.74 0.03 1.74 0.03 +HFW O16 W6 SINGLE n 1.74 0.03 1.74 0.03 +HFW O17 W6 SINGLE n 1.74 0.03 1.74 0.03 +HFW O17 W7 SINGLE n 1.74 0.03 1.74 0.03 +HFW O18 W7 SINGLE n 1.74 0.03 1.74 0.03 +HFW O19 W7 SINGLE n 1.74 0.03 1.74 0.03 +HFW O19 W8 SINGLE n 1.74 0.03 1.74 0.03 +HFW O20 W8 SINGLE n 1.74 0.03 1.74 0.03 +HFW O21 W3 SINGLE n 1.74 0.03 1.74 0.03 +HFW O21 W4 SINGLE n 1.74 0.03 1.74 0.03 +HFW O22 W5 SINGLE n 1.74 0.03 1.74 0.03 +HFW O22 W6 SINGLE n 1.74 0.03 1.74 0.03 +HFW O23 W7 SINGLE n 1.74 0.03 1.74 0.03 +HFW O23 W8 SINGLE n 1.74 0.03 1.74 0.03 +HFW O24 W3 SINGLE n 1.74 0.03 1.74 0.03 +HFW O24 W9 SINGLE n 1.74 0.03 1.74 0.03 +HFW O25 W10 SINGLE n 1.74 0.03 1.74 0.03 +HFW O25 W4 SINGLE n 1.74 0.03 1.74 0.03 +HFW O26 W11 SINGLE n 1.74 0.03 1.74 0.03 +HFW O26 W5 SINGLE n 1.74 0.03 1.74 0.03 +HFW O27 W12 SINGLE n 1.74 0.03 1.74 0.03 +HFW O27 W6 SINGLE n 1.74 0.03 1.74 0.03 +HFW O28 W13 SINGLE n 1.74 0.03 1.74 0.03 +HFW O28 W7 SINGLE n 1.74 0.03 1.74 0.03 +HFW O29 W14 SINGLE n 1.74 0.03 1.74 0.03 +HFW O29 W8 SINGLE n 1.74 0.03 1.74 0.03 +HFW O30 W14 SINGLE n 1.74 0.03 1.74 0.03 +HFW O30 W9 SINGLE n 1.74 0.03 1.74 0.03 +HFW O31 W9 SINGLE n 1.74 0.03 1.74 0.03 +HFW O32 W10 SINGLE n 1.74 0.03 1.74 0.03 +HFW O32 W9 SINGLE n 1.74 0.03 1.74 0.03 +HFW O33 W10 SINGLE n 1.74 0.03 1.74 0.03 +HFW O34 W10 SINGLE n 1.74 0.03 1.74 0.03 +HFW O34 W11 SINGLE n 1.74 0.03 1.74 0.03 +HFW O35 W11 SINGLE n 1.74 0.03 1.74 0.03 +HFW O36 W11 SINGLE n 1.74 0.03 1.74 0.03 +HFW O36 W12 SINGLE n 1.74 0.03 1.74 0.03 +HFW O37 W12 SINGLE n 1.74 0.03 1.74 0.03 +HFW O38 W12 SINGLE n 1.74 0.03 1.74 0.03 +HFW O38 W13 SINGLE n 1.74 0.03 1.74 0.03 +HFW O39 W13 SINGLE n 1.74 0.03 1.74 0.03 +HFW O40 W13 SINGLE n 1.74 0.03 1.74 0.03 +HFW O40 W14 SINGLE n 1.74 0.03 1.74 0.03 +HFW O41 W14 SINGLE n 1.74 0.03 1.74 0.03 +HFW O42 W10 SINGLE n 1.74 0.03 1.74 0.03 +HFW O42 W9 SINGLE n 1.74 0.03 1.74 0.03 +HFW O43 W11 SINGLE n 1.74 0.03 1.74 0.03 +HFW O43 W12 SINGLE n 1.74 0.03 1.74 0.03 +HFW O44 W13 SINGLE n 1.74 0.03 1.74 0.03 +HFW O44 W14 SINGLE n 1.74 0.03 1.74 0.03 +HFW O45 W15 SINGLE n 1.74 0.03 1.74 0.03 +HFW O45 W16 SINGLE n 1.74 0.03 1.74 0.03 +HFW O45 W17 SINGLE n 1.74 0.03 1.74 0.03 +HFW O46 W15 SINGLE n 1.74 0.03 1.74 0.03 +HFW O46 W9 SINGLE n 1.74 0.03 1.74 0.03 +HFW O47 W10 SINGLE n 1.74 0.03 1.74 0.03 +HFW O47 W16 SINGLE n 1.74 0.03 1.74 0.03 +HFW O48 W11 SINGLE n 1.74 0.03 1.74 0.03 +HFW O48 W16 SINGLE n 1.74 0.03 1.74 0.03 +HFW O49 W12 SINGLE n 1.74 0.03 1.74 0.03 +HFW O49 W17 SINGLE n 1.74 0.03 1.74 0.03 +HFW O50 W13 SINGLE n 1.74 0.03 1.74 0.03 +HFW O50 W17 SINGLE n 1.74 0.03 1.74 0.03 +HFW O51 W14 SINGLE n 1.74 0.03 1.74 0.03 +HFW O51 W15 SINGLE n 1.74 0.03 1.74 0.03 +HFW O52 W15 SINGLE n 1.74 0.03 1.74 0.03 +HFW O53 W15 SINGLE n 1.74 0.03 1.74 0.03 +HFW O53 W16 SINGLE n 1.74 0.03 1.74 0.03 +HFW O54 W16 SINGLE n 1.74 0.03 1.74 0.03 +HFW O55 W16 SINGLE n 1.74 0.03 1.74 0.03 +HFW O55 W17 SINGLE n 1.74 0.03 1.74 0.03 +HFW O56 W17 SINGLE n 1.74 0.03 1.74 0.03 +HFW O57 W15 SINGLE n 1.74 0.03 1.74 0.03 +HFW O57 W17 SINGLE n 1.74 0.03 1.74 0.03 +HFW P1 O8 DOUBLE n 1.538 0.0200 1.538 0.0200 +HFW P1 O21 SINGLE n 1.538 0.0200 1.538 0.0200 +HFW P1 O22 SINGLE n 1.538 0.0200 1.538 0.0200 +HFW P1 O23 SINGLE n 1.538 0.0200 1.538 0.0200 +HFW P2 O42 DOUBLE n 1.538 0.0200 1.538 0.0200 +HFW P2 O43 SINGLE n 1.538 0.0200 1.538 0.0200 +HFW P2 O44 SINGLE n 1.538 0.0200 1.538 0.0200 +HFW P2 O45 SINGLE n 1.538 0.0200 1.538 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +HFW W1 O1L HF1 109.47 5.0 +HFW W1 O2 W2 109.47 5.0 +HFW W1 O4 W3 109.47 5.0 +HFW W1 O7 W8 109.47 5.0 +HFW W1 O8 P1 109.47 5.0 +HFW W1 O8 W2 109.47 5.0 +HFW HF1 O2L W2 109.47 5.0 +HFW HF1 O3L W6 109.47 5.0 +HFW HF1 O4L W7 109.47 5.0 +HFW W2 O5 W4 109.47 5.0 +HFW W2 O6 W5 109.47 5.0 +HFW W2 O8 P1 109.47 5.0 +HFW W6 O15 W5 109.47 5.0 +HFW W6 O17 W7 109.47 5.0 +HFW W6 O22 P1 109.47 5.0 +HFW W6 O22 W5 109.47 5.0 +HFW W6 O27 W12 109.47 5.0 +HFW W3 O9 W8 109.47 5.0 +HFW W3 O11 W4 109.47 5.0 +HFW W3 O21 P1 109.47 5.0 +HFW W3 O21 W4 109.47 5.0 +HFW W3 O24 W9 109.47 5.0 +HFW W7 O19 W8 109.47 5.0 +HFW W7 O23 P1 109.47 5.0 +HFW W7 O23 W8 109.47 5.0 +HFW W7 O28 W13 109.47 5.0 +HFW W4 O13 W5 109.47 5.0 +HFW W4 O21 P1 109.47 5.0 +HFW W4 O25 W10 109.47 5.0 +HFW W5 O22 P1 109.47 5.0 +HFW W5 O26 W11 109.47 5.0 +HFW W8 O23 P1 109.47 5.0 +HFW W8 O29 W14 109.47 5.0 +HFW W9 O30 W14 109.47 5.0 +HFW W9 O32 W10 109.47 5.0 +HFW W9 O42 P2 109.47 5.0 +HFW W9 O42 W10 109.47 5.0 +HFW W9 O46 W15 109.47 5.0 +HFW W10 O34 W11 109.47 5.0 +HFW W10 O42 P2 109.47 5.0 +HFW W10 O47 W16 109.47 5.0 +HFW W11 O36 W12 109.47 5.0 +HFW W11 O43 P2 109.47 5.0 +HFW W11 O43 W12 109.47 5.0 +HFW W11 O48 W16 109.47 5.0 +HFW W12 O38 W13 109.47 5.0 +HFW W12 O43 P2 109.47 5.0 +HFW W12 O49 W17 109.47 5.0 +HFW W13 O40 W14 109.47 5.0 +HFW W13 O44 P2 109.47 5.0 +HFW W13 O44 W14 109.47 5.0 +HFW W13 O50 W17 109.47 5.0 +HFW W14 O44 P2 109.47 5.0 +HFW W14 O51 W15 109.47 5.0 +HFW W15 O45 P2 109.47 5.0 +HFW W15 O45 W16 109.47 5.0 +HFW W15 O45 W17 109.47 5.0 +HFW W15 O53 W16 109.47 5.0 +HFW W15 O57 W17 109.47 5.0 +HFW W16 O45 P2 109.47 5.0 +HFW W16 O45 W17 109.47 5.0 +HFW W16 O55 W17 109.47 5.0 +HFW W17 O45 P2 109.47 5.0 +HFW O8 P1 O21 109.433 3.00 +HFW O8 P1 O22 109.433 3.00 +HFW O8 P1 O23 109.433 3.00 +HFW O21 P1 O22 109.433 3.00 +HFW O21 P1 O23 109.433 3.00 +HFW O22 P1 O23 109.433 3.00 +HFW O42 P2 O43 109.433 3.00 +HFW O42 P2 O44 109.433 3.00 +HFW O42 P2 O45 109.433 3.00 +HFW O43 P2 O44 109.433 3.00 +HFW O43 P2 O45 109.433 3.00 +HFW O44 P2 O45 109.433 3.00 +HFW O1L HF1 O2L 77.75 5.0 +HFW O1L HF1 O3L 124.25 5.0 +HFW O1L HF1 O4L 77.76 5.0 +HFW O2L HF1 O3L 77.59 5.0 +HFW O2L HF1 O4L 124.87 5.0 +HFW O3L HF1 O4L 76.92 5.0 +HFW O1 W1 O1L 89.68 7.0 +HFW O1 W1 O2 89.68 7.0 +HFW O1 W1 O4 89.68 7.0 +HFW O1 W1 O7 89.68 7.0 +HFW O1 W1 O8 168.94 8.32 +HFW O1L W1 O2 89.68 7.0 +HFW O1L W1 O4 168.94 8.32 +HFW O1L W1 O7 89.68 7.0 +HFW O1L W1 O8 89.68 7.0 +HFW O2 W1 O4 89.68 7.0 +HFW O2 W1 O7 168.32 7.43 +HFW O2 W1 O8 89.68 7.0 +HFW O4 W1 O7 89.68 7.0 +HFW O4 W1 O8 89.68 7.0 +HFW O7 W1 O8 89.68 7.0 +HFW O25 W10 O32 89.68 7.0 +HFW O25 W10 O33 89.68 7.0 +HFW O25 W10 O34 89.68 7.0 +HFW O25 W10 O42 89.68 7.0 +HFW O25 W10 O47 168.94 8.32 +HFW O32 W10 O33 89.68 7.0 +HFW O32 W10 O34 168.94 8.32 +HFW O32 W10 O42 89.68 7.0 +HFW O32 W10 O47 89.68 7.0 +HFW O33 W10 O34 89.68 7.0 +HFW O33 W10 O42 168.32 7.43 +HFW O33 W10 O47 89.68 7.0 +HFW O34 W10 O42 89.68 7.0 +HFW O34 W10 O47 89.68 7.0 +HFW O42 W10 O47 89.68 7.0 +HFW O26 W11 O34 89.68 7.0 +HFW O26 W11 O35 89.68 7.0 +HFW O26 W11 O36 89.68 7.0 +HFW O26 W11 O43 89.68 7.0 +HFW O26 W11 O48 168.94 8.32 +HFW O34 W11 O35 89.68 7.0 +HFW O34 W11 O36 168.94 8.32 +HFW O34 W11 O43 89.68 7.0 +HFW O34 W11 O48 89.68 7.0 +HFW O35 W11 O36 89.68 7.0 +HFW O35 W11 O43 168.32 7.43 +HFW O35 W11 O48 89.68 7.0 +HFW O36 W11 O43 89.68 7.0 +HFW O36 W11 O48 89.68 7.0 +HFW O43 W11 O48 89.68 7.0 +HFW O27 W12 O36 89.68 7.0 +HFW O27 W12 O37 89.68 7.0 +HFW O27 W12 O38 89.68 7.0 +HFW O27 W12 O43 89.68 7.0 +HFW O27 W12 O49 168.94 8.32 +HFW O36 W12 O37 89.68 7.0 +HFW O36 W12 O38 168.94 8.32 +HFW O36 W12 O43 89.68 7.0 +HFW O36 W12 O49 89.68 7.0 +HFW O37 W12 O38 89.68 7.0 +HFW O37 W12 O43 168.32 7.43 +HFW O37 W12 O49 89.68 7.0 +HFW O38 W12 O43 89.68 7.0 +HFW O38 W12 O49 89.68 7.0 +HFW O43 W12 O49 89.68 7.0 +HFW O28 W13 O38 89.68 7.0 +HFW O28 W13 O39 89.68 7.0 +HFW O28 W13 O40 89.68 7.0 +HFW O28 W13 O44 89.68 7.0 +HFW O28 W13 O50 168.94 8.32 +HFW O38 W13 O39 89.68 7.0 +HFW O38 W13 O40 168.94 8.32 +HFW O38 W13 O44 89.68 7.0 +HFW O38 W13 O50 89.68 7.0 +HFW O39 W13 O40 89.68 7.0 +HFW O39 W13 O44 168.32 7.43 +HFW O39 W13 O50 89.68 7.0 +HFW O40 W13 O44 89.68 7.0 +HFW O40 W13 O50 89.68 7.0 +HFW O44 W13 O50 89.68 7.0 +HFW O29 W14 O30 89.68 7.0 +HFW O29 W14 O40 89.68 7.0 +HFW O29 W14 O41 89.68 7.0 +HFW O29 W14 O44 89.68 7.0 +HFW O29 W14 O51 168.94 8.32 +HFW O30 W14 O40 168.94 8.32 +HFW O30 W14 O41 89.68 7.0 +HFW O30 W14 O44 89.68 7.0 +HFW O30 W14 O51 89.68 7.0 +HFW O40 W14 O41 89.68 7.0 +HFW O40 W14 O44 89.68 7.0 +HFW O40 W14 O51 89.68 7.0 +HFW O41 W14 O44 168.32 7.43 +HFW O41 W14 O51 89.68 7.0 +HFW O44 W14 O51 89.68 7.0 +HFW O45 W15 O46 89.68 7.0 +HFW O45 W15 O51 89.68 7.0 +HFW O45 W15 O52 168.94 8.32 +HFW O45 W15 O53 89.68 7.0 +HFW O45 W15 O57 89.68 7.0 +HFW O46 W15 O51 89.68 7.0 +HFW O46 W15 O52 89.68 7.0 +HFW O46 W15 O53 89.68 7.0 +HFW O46 W15 O57 168.94 8.32 +HFW O51 W15 O52 89.68 7.0 +HFW O51 W15 O53 168.32 7.43 +HFW O51 W15 O57 89.68 7.0 +HFW O52 W15 O53 89.68 7.0 +HFW O52 W15 O57 89.68 7.0 +HFW O53 W15 O57 89.68 7.0 +HFW O45 W16 O47 89.68 7.0 +HFW O45 W16 O48 89.68 7.0 +HFW O45 W16 O53 89.68 7.0 +HFW O45 W16 O54 168.94 8.32 +HFW O45 W16 O55 89.68 7.0 +HFW O47 W16 O48 89.68 7.0 +HFW O47 W16 O53 89.68 7.0 +HFW O47 W16 O54 89.68 7.0 +HFW O47 W16 O55 168.94 8.32 +HFW O48 W16 O53 168.32 7.43 +HFW O48 W16 O54 89.68 7.0 +HFW O48 W16 O55 89.68 7.0 +HFW O53 W16 O54 89.68 7.0 +HFW O53 W16 O55 89.68 7.0 +HFW O54 W16 O55 89.68 7.0 +HFW O45 W17 O49 89.68 7.0 +HFW O45 W17 O50 89.68 7.0 +HFW O45 W17 O55 89.68 7.0 +HFW O45 W17 O56 168.94 8.32 +HFW O45 W17 O57 89.68 7.0 +HFW O49 W17 O50 89.68 7.0 +HFW O49 W17 O55 89.68 7.0 +HFW O49 W17 O56 89.68 7.0 +HFW O49 W17 O57 168.94 8.32 +HFW O50 W17 O55 168.32 7.43 +HFW O50 W17 O56 89.68 7.0 +HFW O50 W17 O57 89.68 7.0 +HFW O55 W17 O56 89.68 7.0 +HFW O55 W17 O57 89.68 7.0 +HFW O56 W17 O57 89.68 7.0 +HFW O2 W2 O2L 89.68 7.0 +HFW O2 W2 O3 89.68 7.0 +HFW O2 W2 O5 89.68 7.0 +HFW O2 W2 O6 168.94 8.32 +HFW O2 W2 O8 89.68 7.0 +HFW O2L W2 O3 89.68 7.0 +HFW O2L W2 O5 168.94 8.32 +HFW O2L W2 O6 89.68 7.0 +HFW O2L W2 O8 89.68 7.0 +HFW O3 W2 O5 89.68 7.0 +HFW O3 W2 O6 89.68 7.0 +HFW O3 W2 O8 168.32 7.43 +HFW O5 W2 O6 89.68 7.0 +HFW O5 W2 O8 89.68 7.0 +HFW O6 W2 O8 89.68 7.0 +HFW O4 W3 O9 89.68 7.0 +HFW O4 W3 O10 89.68 7.0 +HFW O4 W3 O11 89.68 7.0 +HFW O4 W3 O21 89.68 7.0 +HFW O4 W3 O24 168.94 8.32 +HFW O9 W3 O10 89.68 7.0 +HFW O9 W3 O11 168.94 8.32 +HFW O9 W3 O21 89.68 7.0 +HFW O9 W3 O24 89.68 7.0 +HFW O10 W3 O11 89.68 7.0 +HFW O10 W3 O21 168.32 7.43 +HFW O10 W3 O24 89.68 7.0 +HFW O11 W3 O21 89.68 7.0 +HFW O11 W3 O24 89.68 7.0 +HFW O21 W3 O24 89.68 7.0 +HFW O5 W4 O11 89.68 7.0 +HFW O5 W4 O12 89.68 7.0 +HFW O5 W4 O13 89.68 7.0 +HFW O5 W4 O21 89.68 7.0 +HFW O5 W4 O25 168.94 8.32 +HFW O11 W4 O12 89.68 7.0 +HFW O11 W4 O13 168.94 8.32 +HFW O11 W4 O21 89.68 7.0 +HFW O11 W4 O25 89.68 7.0 +HFW O12 W4 O13 89.68 7.0 +HFW O12 W4 O21 168.32 7.43 +HFW O12 W4 O25 89.68 7.0 +HFW O13 W4 O21 89.68 7.0 +HFW O13 W4 O25 89.68 7.0 +HFW O21 W4 O25 89.68 7.0 +HFW O6 W5 O13 89.68 7.0 +HFW O6 W5 O14 89.68 7.0 +HFW O6 W5 O15 89.68 7.0 +HFW O6 W5 O22 89.68 7.0 +HFW O6 W5 O26 168.94 8.32 +HFW O13 W5 O14 89.68 7.0 +HFW O13 W5 O15 168.94 8.32 +HFW O13 W5 O22 89.68 7.0 +HFW O13 W5 O26 89.68 7.0 +HFW O14 W5 O15 89.68 7.0 +HFW O14 W5 O22 168.32 7.43 +HFW O14 W5 O26 89.68 7.0 +HFW O15 W5 O22 89.68 7.0 +HFW O15 W5 O26 89.68 7.0 +HFW O22 W5 O26 89.68 7.0 +HFW O3L W6 O15 89.68 7.0 +HFW O3L W6 O16 89.68 7.0 +HFW O3L W6 O17 89.68 7.0 +HFW O3L W6 O22 89.68 7.0 +HFW O3L W6 O27 168.94 8.32 +HFW O15 W6 O16 89.68 7.0 +HFW O15 W6 O17 168.94 8.32 +HFW O15 W6 O22 89.68 7.0 +HFW O15 W6 O27 89.68 7.0 +HFW O16 W6 O17 89.68 7.0 +HFW O16 W6 O22 168.32 7.43 +HFW O16 W6 O27 89.68 7.0 +HFW O17 W6 O22 89.68 7.0 +HFW O17 W6 O27 89.68 7.0 +HFW O22 W6 O27 89.68 7.0 +HFW O4L W7 O17 89.68 7.0 +HFW O4L W7 O18 89.68 7.0 +HFW O4L W7 O19 89.68 7.0 +HFW O4L W7 O23 89.68 7.0 +HFW O4L W7 O28 168.94 8.32 +HFW O17 W7 O18 89.68 7.0 +HFW O17 W7 O19 168.94 8.32 +HFW O17 W7 O23 89.68 7.0 +HFW O17 W7 O28 89.68 7.0 +HFW O18 W7 O19 89.68 7.0 +HFW O18 W7 O23 168.32 7.43 +HFW O18 W7 O28 89.68 7.0 +HFW O19 W7 O23 89.68 7.0 +HFW O19 W7 O28 89.68 7.0 +HFW O23 W7 O28 89.68 7.0 +HFW O7 W8 O9 89.68 7.0 +HFW O7 W8 O19 89.68 7.0 +HFW O7 W8 O20 89.68 7.0 +HFW O7 W8 O23 89.68 7.0 +HFW O7 W8 O29 168.94 8.32 +HFW O9 W8 O19 168.94 8.32 +HFW O9 W8 O20 89.68 7.0 +HFW O9 W8 O23 89.68 7.0 +HFW O9 W8 O29 89.68 7.0 +HFW O19 W8 O20 89.68 7.0 +HFW O19 W8 O23 89.68 7.0 +HFW O19 W8 O29 89.68 7.0 +HFW O20 W8 O23 168.32 7.43 +HFW O20 W8 O29 89.68 7.0 +HFW O23 W8 O29 89.68 7.0 +HFW O24 W9 O30 89.68 7.0 +HFW O24 W9 O31 89.68 7.0 +HFW O24 W9 O32 89.68 7.0 +HFW O24 W9 O42 89.68 7.0 +HFW O24 W9 O46 168.94 8.32 +HFW O30 W9 O31 89.68 7.0 +HFW O30 W9 O32 168.94 8.32 +HFW O30 W9 O42 89.68 7.0 +HFW O30 W9 O46 89.68 7.0 +HFW O31 W9 O32 89.68 7.0 +HFW O31 W9 O42 168.32 7.43 +HFW O31 W9 O46 89.68 7.0 +HFW O32 W9 O42 89.68 7.0 +HFW O32 W9 O46 89.68 7.0 +HFW O42 W9 O46 89.68 7.0 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +HFW chir_1 P1 O21 O22 O23 both +HFW chir_2 P2 O43 O44 O45 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HFW acedrg 311 'dictionary generator' +HFW 'acedrg_database' 12 'data source' +HFW rdkit 2019.09.1 'Chemoinformatics tool' +HFW servalcat 0.4.93 'optimization tool' +HFW metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HG2.cif b/h/HG2.cif index 78a405160..cf89d95b4 100644 --- a/h/HG2.cif +++ b/h/HG2.cif @@ -7,31 +7,22 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HG2 HG2 'DIBROMOMERCURY ' NON-POLYMER 3 3 . +HG2 HG2 DIBROMOMERCURY NON-POLYMER 2 0 . data_comp_HG2 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HG2 BR2 BR BR 0.000 0.000 0.000 0.000 -HG2 HG HG HG 0.000 -2.268 0.000 -0.926 -HG2 BR1 BR BR 0.000 -4.537 0.000 -1.852 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -HG2 BR2 n/a HG START -HG2 HG BR2 BR1 . -HG2 BR1 HG . END +HG2 HG HG HG HG 0.00 44.435 10.069 -1.913 +HG2 BR1 BR1 BR BR -1 46.338 9.315 -0.261 +HG2 BR2 BR2 BR BR -1 44.021 12.549 -1.141 loop_ _chem_comp_bond.comp_id @@ -42,8 +33,19 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HG2 BR1 HG single 2.850 0.020 2.850 0.020 -HG2 HG BR2 single 2.850 0.020 2.850 0.020 +HG2 HG BR1 SING 2.63 0.22 2.63 0.22 +HG2 HG BR2 SING 2.63 0.22 2.63 0.22 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HG2 acedrg 311 'dictionary generator' +HG2 'acedrg_database' 12 'data source' +HG2 rdkit 2019.09.1 'Chemoinformatics tool' +HG2 metalCoord 0.1.63 'metal coordination analysis' +HG2 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -52,14 +54,4 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HG2 BR2 HG BR1 180.000 3.000 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -HG2 chir_01 HG BR2 BR1 . cross0 +HG2 BR1 HG BR2 101.54 5.0 diff --git a/h/HGB.cif b/h/HGB.cif index 2fbe881fd..29d953131 100644 --- a/h/HGB.cif +++ b/h/HGB.cif @@ -7,34 +7,35 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HGB HGB '4-(HYDROXYMERCURY)BENZOIC ACID ' NON-POLYMER 16 11 . +HGB HGB "4-(HYDROXYMERCURY)BENZOIC ACID" NON-POLYMER 15 10 . data_comp_HGB loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HGB O2 O OC -0.500 0.000 0.000 0.000 -HGB C1 C C 0.000 -0.644 0.000 1.072 -HGB O1 O OC -0.500 -0.038 -0.001 2.166 -HGB C2 C CR6 0.000 -2.121 0.000 1.046 -HGB C3 C CR16 0.000 -2.802 0.000 -0.173 -HGB HC3 H H 0.000 -2.247 0.000 -1.103 -HGB C4 C CR16 0.000 -2.844 -0.001 2.241 -HGB HC4 H H 0.000 -2.323 -0.006 3.190 -HGB C6 C CR16 0.000 -4.223 0.004 2.209 -HGB HC6 H H 0.000 -4.785 0.011 3.135 -HGB C7 C CR6 0.000 -4.891 0.000 0.997 -HGB C5 C CR16 0.000 -4.181 0.000 -0.191 -HGB HC5 H H 0.000 -4.709 0.000 -1.136 -HGB HG HG HG 0.000 -6.990 0.000 0.961 -HGB O3 O OH1 0.000 -8.939 0.000 0.925 -HGB HO31 H H 0.000 -9.343 0.837 0.918 +HGB HG HG HG HG 2.00 0.023 0.077 1.584 +HGB C1 C1 C C 0 -0.035 -0.019 -4.807 +HGB C3 C3 C CR16 0 -1.215 0.011 -2.564 +HGB C5 C5 C CR16 0 -1.199 0.032 -1.183 +HGB C7 C7 C CR6 -1 0.004 0.046 -0.496 +HGB C6 C6 C CR16 0 1.195 0.039 -1.205 +HGB C4 C4 C CR16 0 1.185 0.018 -2.586 +HGB O1 O1 O OC -1 1.058 -0.025 -5.431 +HGB O2 O2 O O 0 -1.140 -0.031 -5.411 +HGB O3 O3 O O -1 0.043 0.108 3.673 +HGB C2 C2 C CR6 0 -0.021 0.004 -3.282 +HGB HC3 HC3 H H 0 -2.036 0.002 -3.023 +HGB HC5 HC5 H H 0 -2.017 0.037 -0.715 +HGB HC6 HC6 H H 0 2.022 0.048 -0.752 +HGB HC4 HC4 H H 0 1.998 0.013 -3.060 +HGB HO31 HO31 H H 0 -0.771 0.122 3.969 loop_ _chem_comp_tree.comp_id @@ -42,49 +43,70 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HGB O2 n/a C1 START -HGB C1 O2 C2 . -HGB O1 C1 . . -HGB C2 C1 C4 . -HGB C3 C2 HC3 . -HGB HC3 C3 . . -HGB C4 C2 C6 . -HGB HC4 C4 . . -HGB C6 C4 C7 . -HGB HC6 C6 . . -HGB C7 C6 HG . -HGB C5 C7 HC5 . -HGB HC5 C5 . . -HGB HG C7 O3 . -HGB O3 HG HO31 . -HGB HO31 O3 . END -HGB C3 C5 . ADD +HGB O2 n/a C1 START +HGB C1 O2 C2 . +HGB O1 C1 . . +HGB C2 C1 C4 . +HGB C3 C2 HC3 . +HGB HC3 C3 . . +HGB C4 C2 C6 . +HGB HC4 C4 . . +HGB C6 C4 C7 . +HGB HC6 C6 . . +HGB C7 C6 HG . +HGB C5 C7 HC5 . +HGB HC5 C5 . . +HGB HG C7 O3 . +HGB O3 HG HO31 . +HGB HO31 O3 . END +HGB C3 C5 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HGB C1 C(C[6a]C[6a]2)(O)2 +HGB C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>} +HGB C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +HGB C7 C[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +HGB C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +HGB C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>} +HGB O1 O(CC[6a]O) +HGB O2 O(CC[6a]O) +HGB O3 O(H) +HGB C2 C[6a](C[6a]C[6a]H)2(COO){1|C<2>,2|H<1>} +HGB HC3 H(C[6a]C[6a]2) +HGB HC5 H(C[6a]C[6a]2) +HGB HC6 H(C[6a]C[6a]2) +HGB HC4 H(C[6a]C[6a]2) +HGB HO31 H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HGB O1 C1 deloc 1.250 0.020 1.250 0.020 -HGB C1 O2 deloc 1.250 0.020 1.250 0.020 -HGB C2 C1 single 1.500 0.020 1.500 0.020 -HGB C3 C5 double 1.390 0.020 1.390 0.020 -HGB C3 C2 single 1.390 0.020 1.390 0.020 -HGB HC3 C3 single 1.082 0.013 0.975 0.010 -HGB C5 C7 single 1.390 0.020 1.390 0.020 -HGB HC5 C5 single 1.082 0.013 0.975 0.010 -HGB HG C7 single 2.295 0.020 2.295 0.020 -HGB C7 C6 double 1.390 0.020 1.390 0.020 -HGB O3 HG single 2.335 0.020 2.335 0.020 -HGB C6 C4 single 1.390 0.020 1.390 0.020 -HGB HC6 C6 single 1.082 0.013 0.975 0.010 -HGB C4 C2 double 1.390 0.020 1.390 0.020 -HGB HC4 C4 single 1.082 0.013 0.975 0.010 -HGB HO31 O3 single 0.970 0.012 0.839 0.014 +HGB C7 HG SINGLE n 2.08 0.03 2.08 0.03 +HGB HG O3 SINGLE n 2.09 0.04 2.09 0.04 +HGB C1 O1 SINGLE n 1.255 0.0175 1.255 0.0175 +HGB C1 O2 DOUBLE n 1.255 0.0175 1.255 0.0175 +HGB C1 C2 SINGLE n 1.508 0.0147 1.508 0.0147 +HGB C3 C5 DOUBLE y 1.381 0.0106 1.381 0.0106 +HGB C3 C2 SINGLE y 1.388 0.0111 1.388 0.0111 +HGB C5 C7 SINGLE y 1.391 0.0200 1.391 0.0200 +HGB C7 C6 DOUBLE y 1.391 0.0200 1.391 0.0200 +HGB C6 C4 SINGLE y 1.381 0.0106 1.381 0.0106 +HGB C4 C2 DOUBLE y 1.388 0.0111 1.388 0.0111 +HGB C3 HC3 SINGLE n 1.085 0.0150 0.942 0.0169 +HGB C5 HC5 SINGLE n 1.085 0.0150 0.943 0.0200 +HGB C6 HC6 SINGLE n 1.085 0.0150 0.943 0.0200 +HGB C4 HC4 SINGLE n 1.085 0.0150 0.942 0.0169 +HGB O3 HO31 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -93,29 +115,29 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HGB O2 C1 O1 123.000 3.000 -HGB O2 C1 C2 120.000 3.000 -HGB O1 C1 C2 120.000 3.000 -HGB C1 C2 C3 120.000 3.000 -HGB C1 C2 C4 120.000 3.000 -HGB C3 C2 C4 120.000 3.000 -HGB C2 C3 HC3 120.000 3.000 -HGB C2 C3 C5 120.000 3.000 -HGB HC3 C3 C5 120.000 3.000 -HGB C2 C4 HC4 120.000 3.000 -HGB C2 C4 C6 120.000 3.000 -HGB HC4 C4 C6 120.000 3.000 -HGB C4 C6 HC6 120.000 3.000 -HGB C4 C6 C7 120.000 3.000 -HGB HC6 C6 C7 120.000 3.000 -HGB C6 C7 C5 120.000 3.000 -HGB C6 C7 HG 120.000 3.000 -HGB C5 C7 HG 120.000 3.000 -HGB C7 C5 HC5 120.000 3.000 -HGB C7 C5 C3 120.000 3.000 -HGB HC5 C5 C3 120.000 3.000 -HGB C7 HG O3 180.000 3.000 -HGB HG O3 HO31 120.000 3.000 +HGB HG C7 C5 119.8730 5.0 +HGB HG C7 C6 119.8730 5.0 +HGB HG O3 HO31 109.47 5.0 +HGB O1 C1 O2 124.364 2.43 +HGB O1 C1 C2 117.818 1.93 +HGB O2 C1 C2 117.818 1.93 +HGB C5 C3 C2 119.857 1.50 +HGB C5 C3 HC3 120.449 1.50 +HGB C2 C3 HC3 119.694 1.50 +HGB C3 C5 C7 120.254 1.50 +HGB C3 C5 HC5 119.175 1.50 +HGB C7 C5 HC5 120.571 1.50 +HGB C5 C7 C6 120.254 3.00 +HGB C7 C6 C4 120.254 1.50 +HGB C7 C6 HC6 120.571 1.50 +HGB C4 C6 HC6 119.175 1.50 +HGB C6 C4 C2 119.857 1.50 +HGB C6 C4 HC4 120.449 1.50 +HGB C2 C4 HC4 119.694 1.50 +HGB C1 C2 C3 120.239 1.50 +HGB C1 C2 C4 120.239 1.50 +HGB C3 C2 C4 119.522 1.50 +HGB C7 HG O3 180.0 5.0 loop_ _chem_comp_tor.comp_id @@ -127,44 +149,58 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HGB var_1 O2 C1 C2 C4 179.953 20.000 1 -HGB CONST_1 C1 C2 C3 C5 180.000 0.000 0 -HGB CONST_2 C2 C3 C5 C7 0.000 0.000 0 -HGB CONST_3 C1 C2 C4 C6 180.000 0.000 0 -HGB CONST_4 C2 C4 C6 C7 0.000 0.000 0 -HGB CONST_5 C4 C6 C7 HG 180.000 0.000 0 -HGB CONST_6 C6 C7 C5 C3 0.000 0.000 0 -HGB var_2 C6 C7 HG O3 180.000 20.000 1 -HGB var_3 HO31 O3 HG C7 180.000 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -HGB chir_01 HG C7 O3 . cross0 +HGB sp2_sp2_1 O1 C1 C2 C3 180.000 5.0 2 +HGB const_0 C2 C3 C5 C7 0.000 0.0 1 +HGB const_1 C1 C2 C3 C5 180.000 0.0 1 +HGB const_2 C3 C5 C7 C6 0.000 0.0 1 +HGB const_3 C4 C6 C7 C5 0.000 0.0 1 +HGB const_4 C2 C4 C6 C7 0.000 0.0 1 +HGB const_5 C1 C2 C4 C6 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HGB plan-1 C1 0.020 -HGB plan-1 O1 0.020 -HGB plan-1 O2 0.020 -HGB plan-1 C2 0.020 -HGB plan-2 C3 0.020 -HGB plan-2 C5 0.020 -HGB plan-2 C2 0.020 -HGB plan-2 HC3 0.020 -HGB plan-2 C7 0.020 -HGB plan-2 C6 0.020 -HGB plan-2 C4 0.020 -HGB plan-2 HC5 0.020 -HGB plan-2 HG 0.020 -HGB plan-2 HC6 0.020 -HGB plan-2 HC4 0.020 -HGB plan-2 C1 0.020 +HGB plan-3 HG 0.060 +HGB plan-3 C7 0.060 +HGB plan-3 C5 0.060 +HGB plan-3 C6 0.060 +HGB plan-1 C1 0.020 +HGB plan-1 C2 0.020 +HGB plan-1 C3 0.020 +HGB plan-1 C4 0.020 +HGB plan-1 C5 0.020 +HGB plan-1 C6 0.020 +HGB plan-1 C7 0.020 +HGB plan-1 HC3 0.020 +HGB plan-1 HC4 0.020 +HGB plan-1 HC5 0.020 +HGB plan-1 HC6 0.020 +HGB plan-2 C1 0.020 +HGB plan-2 C2 0.020 +HGB plan-2 O1 0.020 +HGB plan-2 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HGB ring-1 C3 YES +HGB ring-1 C5 YES +HGB ring-1 C7 YES +HGB ring-1 C6 YES +HGB ring-1 C4 YES +HGB ring-1 C2 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HGB acedrg 311 'dictionary generator' +HGB 'acedrg_database' 12 'data source' +HGB rdkit 2019.09.1 'Chemoinformatics tool' +HGB servalcat 0.4.93 'optimization tool' +HGB metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HGD.cif b/h/HGD.cif index e1c3c3b43..22d2d54bc 100644 --- a/h/HGD.cif +++ b/h/HGD.cif @@ -7,87 +7,90 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HGD HGD 'mercury bis(L-gamma-glutamyl-3-sulfi' NON-POLYMER 69 41 . +HGD HGD "mercury bis(L-gamma-glutamyl-3-sulfido-L-alanylglycine)" NON-POLYMER 70 40 . data_comp_HGD loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HGD O6 O O 0.000 0.125 -0.008 0.071 -HGD CD6 C C 0.000 -0.911 0.434 0.528 -HGD CG6 C CH2 0.000 -1.638 -0.246 1.671 -HGD H33 H H 0.000 -2.700 -0.326 1.441 -HGD H34 H H 0.000 -1.509 0.330 2.588 -HGD CB6 C CH2 0.000 -1.050 -1.637 1.857 -HGD H31 H H 0.000 0.001 -1.498 2.108 -HGD H32 H H 0.000 -1.129 -2.138 0.893 -HGD CA6 C CH1 0.000 -1.724 -2.487 2.931 -HGD H26 H H 0.000 -2.793 -2.518 2.715 -HGD N6 N NT2 0.000 -1.551 -1.955 4.283 -HGD H29 H H 0.000 -0.955 -1.142 4.278 -HGD H28 H H 0.000 -2.062 -2.505 4.956 -HGD C6 C C 0.000 -1.188 -3.898 2.836 -HGD OE8 O OC -0.500 -1.817 -4.723 2.124 -HGD OE7 O OC -0.500 -0.410 -4.404 3.678 -HGD N5 N NH1 0.000 -1.207 1.734 0.320 -HGD H23 H H 0.000 -1.902 2.146 0.858 -HGD CA5 C CH1 0.000 -0.524 2.546 -0.684 -HGD H22 H H 0.000 -0.237 1.932 -1.536 -HGD C5 C C 0.000 0.702 3.134 -0.022 -HGD O5 O O 0.000 0.935 2.901 1.152 -HGD N4 N NH1 0.000 1.551 3.870 -0.748 -HGD H18 H H 0.000 1.399 3.977 -1.700 -HGD CA4 C CH2 0.000 2.697 4.512 -0.130 -HGD H19 H H 0.000 3.374 3.768 0.291 -HGD H20 H H 0.000 2.378 5.196 0.655 -HGD C4 C C 0.000 3.409 5.285 -1.216 -HGD OE6 O OC -0.500 4.477 5.871 -0.928 -HGD OE5 O OC -0.500 2.986 5.382 -2.391 -HGD CB5 C CH2 0.000 -1.459 3.682 -1.136 -HGD H24 H H 0.000 -0.886 4.297 -1.830 -HGD H25 H H 0.000 -1.693 4.264 -0.244 -HGD SG5 S S2 0.000 -3.000 3.144 -1.932 -HGD HG1 HG HG 0.000 -4.377 2.667 -0.114 -HGD SG2 S S2 0.000 -5.585 1.853 1.704 -HGD CB2 C CH2 0.000 -6.941 0.944 0.908 -HGD H12 H H 0.000 -7.245 1.536 0.045 -HGD H13 H H 0.000 -7.756 0.910 1.630 -HGD CA2 C CH1 0.000 -6.594 -0.486 0.456 -HGD H11 H H 0.000 -6.275 -1.085 1.308 -HGD C2 C C 0.000 -7.800 -1.114 -0.205 -HGD N3 N NH1 0.000 -8.899 -1.351 0.521 -HGD H14 H H 0.000 -8.893 -1.165 1.472 -HGD CA3 C CH2 0.000 -10.100 -1.882 -0.097 -HGD H15 H H 0.000 -9.911 -2.869 -0.518 -HGD H16 H H 0.000 -10.455 -1.216 -0.883 -HGD C3 C C 0.000 -11.146 -1.987 0.989 -HGD OE4 O OC -0.500 -12.255 -2.489 0.701 -HGD OE3 O OC -0.500 -10.969 -1.590 2.164 -HGD O2 O O 0.000 -7.754 -1.441 -1.380 -HGD N2 N NH1 0.000 -5.534 -0.428 -0.547 -HGD H10 H H 0.000 -5.447 0.375 -1.086 -HGD CD1 C C 0.000 -4.672 -1.445 -0.756 -HGD O1 O O 0.000 -4.941 -2.540 -0.298 -HGD CG1 C CH2 0.000 -3.692 -1.272 -1.898 -HGD H8 H H 0.000 -2.990 -0.472 -1.668 -HGD H9 H H 0.000 -4.230 -1.029 -2.815 -HGD CB1 C CH2 0.000 -2.933 -2.577 -2.085 -HGD H6 H H 0.000 -3.675 -3.334 -2.336 -HGD H7 H H 0.000 -2.485 -2.816 -1.121 -HGD CA1 C CH1 0.000 -1.849 -2.549 -3.159 -HGD H4 H H 0.000 -1.182 -1.714 -2.943 -HGD N1 N NT2 0.000 -2.378 -2.367 -4.511 -HGD H2 H H 0.000 -3.386 -2.355 -4.505 -HGD H1 H H 0.000 -1.631 -2.289 -5.184 -HGD C1 C C 0.000 -1.043 -3.826 -3.064 -HGD OE1 O OC -0.500 -1.106 -4.751 -3.907 -HGD OE2 O OC -0.500 -0.006 -3.819 -2.352 +HGD HG1 HG1 HG HG 2.00 25.375 28.437 74.047 +HGD N1 N1 N NT3 1 22.957 36.657 77.902 +HGD CA1 CA1 C CH1 0 24.348 36.159 77.701 +HGD C1 C1 C C 0 24.988 36.920 76.523 +HGD OE1 OE1 O O 0 24.315 37.038 75.471 +HGD OE2 OE2 O OC -1 26.143 37.370 76.698 +HGD CB1 CB1 C CH2 0 24.400 34.643 77.455 +HGD CG1 CG1 C CH2 0 24.303 33.758 78.701 +HGD CD1 CD1 C C 0 25.262 32.586 78.664 +HGD O1 O1 O O 0 26.436 32.742 79.034 +HGD N2 N2 N NH1 0 24.773 31.403 78.217 +HGD CA2 CA2 C CH1 0 25.551 30.186 77.997 +HGD C2 C2 C C 0 26.331 29.651 79.223 +HGD O2 O2 O O 0 27.498 30.040 79.384 +HGD CB2 CB2 C CH2 0 26.473 30.346 76.778 +HGD SG2 SG2 S S1 -1 25.542 30.616 75.255 +HGD N3 N3 N NH1 0 25.778 28.791 80.115 +HGD CA3 CA3 C CH2 0 24.391 28.309 80.175 +HGD C3 C3 C C 0 23.456 29.291 80.865 +HGD OE3 OE3 O O 0 22.653 29.926 80.146 +HGD OE4 OE4 O OC -1 23.556 29.389 82.108 +HGD N4 N4 N NH1 0 24.769 26.345 70.861 +HGD CA4 CA4 C CH2 0 25.188 27.015 69.630 +HGD C4 C4 C C 0 24.030 27.326 68.693 +HGD OE5 OE5 O O 0 23.869 28.518 68.347 +HGD OE6 OE6 O OC -1 23.319 26.362 68.333 +HGD C5 C5 C C 0 25.633 25.998 71.826 +HGD O5 O5 O O 0 26.850 26.250 71.761 +HGD CA5 CA5 C CH1 0 25.064 25.231 73.038 +HGD N5 N5 N NH1 0 24.390 23.990 72.668 +HGD CB5 CB5 C CH2 0 26.097 24.962 74.144 +HGD SG5 SG5 S S1 -1 26.530 26.457 75.058 +HGD CA6 CA6 C CH1 0 24.256 19.186 72.112 +HGD C6 C6 C C 0 24.741 19.153 73.577 +HGD OE7 OE7 O O 0 24.042 19.739 74.436 +HGD OE8 OE8 O OC -1 25.809 18.541 73.806 +HGD N6 N6 N NT3 1 22.777 18.988 72.075 +HGD CB6 CB6 C CH2 0 24.756 20.450 71.394 +HGD CG6 CG6 C CH2 0 24.050 21.767 71.738 +HGD CD6 CD6 C C 0 24.927 22.991 71.927 +HGD O6 O6 O O 0 26.056 23.067 71.403 +HGD H1 H1 H H 0 22.557 36.254 78.603 +HGD H2 H2 H H 0 22.458 36.520 77.162 +HGD H H H H 0 22.977 37.544 78.067 +HGD H4 H4 H H 0 24.868 36.373 78.519 +HGD H6 H6 H H 0 25.236 34.437 76.985 +HGD H7 H7 H H 0 23.663 34.409 76.852 +HGD H8 H8 H H 0 23.386 33.421 78.785 +HGD H9 H9 H H 0 24.496 34.289 79.504 +HGD H10 H10 H H 0 23.921 31.329 78.037 +HGD H11 H11 H H 0 24.920 29.485 77.699 +HGD H12 H12 H H 0 27.015 29.544 76.677 +HGD H13 H13 H H 0 27.070 31.101 76.921 +HGD H14 H14 H H 0 26.340 28.493 80.732 +HGD H15 H15 H H 0 24.375 27.470 80.681 +HGD H16 H16 H H 0 24.058 28.115 79.277 +HGD H18 H18 H H 0 23.905 26.164 70.971 +HGD H19 H19 H H 0 25.830 26.444 69.158 +HGD H20 H20 H H 0 25.644 27.852 69.861 +HGD H22 H22 H H 0 24.383 25.816 73.456 +HGD H23 H23 H H 0 23.566 23.920 72.956 +HGD H24 H24 H H 0 26.904 24.583 73.754 +HGD H25 H25 H H 0 25.735 24.309 74.769 +HGD H26 H26 H H 0 24.668 18.415 71.645 +HGD H28 H28 H H 0 22.451 19.100 71.241 +HGD H29 H29 H H 0 22.349 19.544 72.642 +HGD H30 H30 H H 0 22.594 18.142 72.330 +HGD H31 H31 H H 0 24.672 20.300 70.429 +HGD H32 H32 H H 0 25.711 20.543 71.589 +HGD H33 H33 H H 0 23.527 21.641 72.560 +HGD H34 H34 H H 0 23.408 21.967 71.023 loop_ _chem_comp_tree.comp_id @@ -95,153 +98,231 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HGD O6 n/a CD6 START -HGD CD6 O6 N5 . +HGD O6 n/a CD6 START +HGD CD6 O6 N5 . HGD CG6 CD6 CB6 . -HGD H33 CG6 . . -HGD H34 CG6 . . +HGD H33 CG6 . . +HGD H34 CG6 . . HGD CB6 CG6 CA6 . -HGD H31 CB6 . . -HGD H32 CB6 . . -HGD CA6 CB6 C6 . -HGD H26 CA6 . . -HGD N6 CA6 H28 . -HGD H29 N6 . . -HGD H28 N6 . . -HGD C6 CA6 OE7 . -HGD OE8 C6 . . -HGD OE7 C6 . . -HGD N5 CD6 CA5 . -HGD H23 N5 . . -HGD CA5 N5 CB5 . -HGD H22 CA5 . . -HGD C5 CA5 N4 . -HGD O5 C5 . . -HGD N4 C5 CA4 . -HGD H18 N4 . . -HGD CA4 N4 C4 . -HGD H19 CA4 . . -HGD H20 CA4 . . -HGD C4 CA4 OE5 . -HGD OE6 C4 . . -HGD OE5 C4 . . +HGD H31 CB6 . . +HGD H32 CB6 . . +HGD CA6 CB6 C6 . +HGD H26 CA6 . . +HGD N6 CA6 H28 . +HGD H29 N6 . . +HGD H28 N6 . . +HGD C6 CA6 OE7 . +HGD OE8 C6 . . +HGD OE7 C6 . . +HGD N5 CD6 CA5 . +HGD H23 N5 . . +HGD CA5 N5 CB5 . +HGD H22 CA5 . . +HGD C5 CA5 N4 . +HGD O5 C5 . . +HGD N4 C5 CA4 . +HGD H18 N4 . . +HGD CA4 N4 C4 . +HGD H19 CA4 . . +HGD H20 CA4 . . +HGD C4 CA4 OE5 . +HGD OE6 C4 . . +HGD OE5 C4 . . HGD CB5 CA5 SG5 . -HGD H24 CB5 . . -HGD H25 CB5 . . +HGD H24 CB5 . . +HGD H25 CB5 . . HGD SG5 CB5 HG1 . HGD HG1 SG5 SG2 . HGD SG2 HG1 CB2 . HGD CB2 SG2 CA2 . -HGD H12 CB2 . . -HGD H13 CB2 . . -HGD CA2 CB2 N2 . -HGD H11 CA2 . . -HGD C2 CA2 O2 . -HGD N3 C2 CA3 . -HGD H14 N3 . . -HGD CA3 N3 C3 . -HGD H15 CA3 . . -HGD H16 CA3 . . -HGD C3 CA3 OE3 . -HGD OE4 C3 . . -HGD OE3 C3 . . -HGD O2 C2 . . -HGD N2 CA2 CD1 . -HGD H10 N2 . . -HGD CD1 N2 CG1 . -HGD O1 CD1 . . +HGD H12 CB2 . . +HGD H13 CB2 . . +HGD CA2 CB2 N2 . +HGD H11 CA2 . . +HGD C2 CA2 O2 . +HGD N3 C2 CA3 . +HGD H14 N3 . . +HGD CA3 N3 C3 . +HGD H15 CA3 . . +HGD H16 CA3 . . +HGD C3 CA3 OE3 . +HGD OE4 C3 . . +HGD OE3 C3 . . +HGD O2 C2 . . +HGD N2 CA2 CD1 . +HGD H10 N2 . . +HGD CD1 N2 CG1 . +HGD O1 CD1 . . HGD CG1 CD1 CB1 . -HGD H8 CG1 . . -HGD H9 CG1 . . +HGD H8 CG1 . . +HGD H9 CG1 . . HGD CB1 CG1 CA1 . -HGD H6 CB1 . . -HGD H7 CB1 . . -HGD CA1 CB1 C1 . -HGD H4 CA1 . . -HGD N1 CA1 H1 . -HGD H2 N1 . . -HGD H1 N1 . . -HGD C1 CA1 OE2 . -HGD OE1 C1 . . -HGD OE2 C1 . END +HGD H6 CB1 . . +HGD H7 CB1 . . +HGD CA1 CB1 C1 . +HGD H4 CA1 . . +HGD N1 CA1 H1 . +HGD H2 N1 . . +HGD H1 N1 . . +HGD C1 CA1 OE2 . +HGD OE1 C1 . . +HGD OE2 C1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HGD N1 N(CCCH)(H)3 +HGD CA1 C(CCHH)(NH3)(COO)(H) +HGD C1 C(CCHN)(O)2 +HGD OE1 O(CCO) +HGD OE2 O(CCO) +HGD CB1 C(CCHH)(CCHN)(H)2 +HGD CG1 C(CCHH)(CNO)(H)2 +HGD CD1 C(CCHH)(NCH)(O) +HGD O1 O(CCN) +HGD N2 N(CCCH)(CCO)(H) +HGD CA2 C(CHHS)(CNO)(NCH)(H) +HGD C2 C(CCHN)(NCH)(O) +HGD O2 O(CCN) +HGD CB2 C(CCHN)(H)2(S) +HGD SG2 S(CCHH) +HGD N3 N(CCHH)(CCO)(H) +HGD CA3 C(COO)(NCH)(H)2 +HGD C3 C(CHHN)(O)2 +HGD OE3 O(CCO) +HGD OE4 O(CCO) +HGD N4 N(CCHH)(CCO)(H) +HGD CA4 C(COO)(NCH)(H)2 +HGD C4 C(CHHN)(O)2 +HGD OE5 O(CCO) +HGD OE6 O(CCO) +HGD C5 C(CCHN)(NCH)(O) +HGD O5 O(CCN) +HGD CA5 C(CHHS)(CNO)(NCH)(H) +HGD N5 N(CCCH)(CCO)(H) +HGD CB5 C(CCHN)(H)2(S) +HGD SG5 S(CCHH) +HGD CA6 C(CCHH)(NH3)(COO)(H) +HGD C6 C(CCHN)(O)2 +HGD OE7 O(CCO) +HGD OE8 O(CCO) +HGD N6 N(CCCH)(H)3 +HGD CB6 C(CCHH)(CCHN)(H)2 +HGD CG6 C(CCHH)(CNO)(H)2 +HGD CD6 C(CCHH)(NCH)(O) +HGD O6 O(CCN) +HGD H1 H(NCHH) +HGD H2 H(NCHH) +HGD H H(NCHH) +HGD H4 H(CCCN) +HGD H6 H(CCCH) +HGD H7 H(CCCH) +HGD H8 H(CCCH) +HGD H9 H(CCCH) +HGD H10 H(NCC) +HGD H11 H(CCCN) +HGD H12 H(CCHS) +HGD H13 H(CCHS) +HGD H14 H(NCC) +HGD H15 H(CCHN) +HGD H16 H(CCHN) +HGD H18 H(NCC) +HGD H19 H(CCHN) +HGD H20 H(CCHN) +HGD H22 H(CCCN) +HGD H23 H(NCC) +HGD H24 H(CCHS) +HGD H25 H(CCHS) +HGD H26 H(CCCN) +HGD H28 H(NCHH) +HGD H29 H(NCHH) +HGD H30 H(NCHH) +HGD H31 H(CCCH) +HGD H32 H(CCCH) +HGD H33 H(CCCH) +HGD H34 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HGD N1 CA1 single 1.468 0.020 1.468 0.020 -HGD C1 CA1 single 1.507 0.020 1.507 0.020 -HGD CA1 CB1 single 1.530 0.020 1.530 0.020 -HGD OE1 C1 deloc 1.251 0.020 1.251 0.020 -HGD OE2 C1 deloc 1.251 0.020 1.251 0.020 -HGD CB1 CG1 single 1.531 0.020 1.531 0.020 -HGD CG1 CD1 single 1.506 0.020 1.506 0.020 -HGD O1 CD1 double 1.213 0.020 1.213 0.020 -HGD CD1 N2 single 1.349 0.020 1.349 0.020 -HGD N2 CA2 single 1.465 0.020 1.465 0.020 -HGD C2 CA2 single 1.507 0.020 1.507 0.020 -HGD CA2 CB2 single 1.530 0.020 1.530 0.020 -HGD O2 C2 double 1.213 0.020 1.213 0.020 -HGD N3 C2 single 1.347 0.020 1.347 0.020 -HGD CB2 SG2 single 1.814 0.020 1.814 0.020 -HGD CA3 N3 single 1.465 0.020 1.465 0.020 -HGD C3 CA3 single 1.507 0.020 1.507 0.020 -HGD OE3 C3 deloc 1.251 0.020 1.251 0.020 -HGD OE4 C3 deloc 1.251 0.020 1.251 0.020 -HGD CA4 N4 single 1.465 0.020 1.465 0.020 -HGD N4 C5 single 1.347 0.020 1.347 0.020 -HGD C4 CA4 single 1.507 0.020 1.507 0.020 -HGD OE5 C4 deloc 1.251 0.020 1.251 0.020 -HGD OE6 C4 deloc 1.251 0.020 1.251 0.020 -HGD O5 C5 double 1.213 0.020 1.213 0.020 -HGD C5 CA5 single 1.507 0.020 1.507 0.020 -HGD CA5 N5 single 1.465 0.020 1.465 0.020 -HGD CB5 CA5 single 1.530 0.020 1.530 0.020 -HGD N5 CD6 single 1.349 0.020 1.349 0.020 -HGD SG5 CB5 single 1.814 0.020 1.814 0.020 -HGD C6 CA6 single 1.507 0.020 1.507 0.020 -HGD N6 CA6 single 1.468 0.020 1.468 0.020 -HGD CA6 CB6 single 1.530 0.020 1.530 0.020 -HGD OE7 C6 deloc 1.251 0.020 1.251 0.020 -HGD OE8 C6 deloc 1.251 0.020 1.251 0.020 -HGD CB6 CG6 single 1.531 0.020 1.531 0.020 -HGD CG6 CD6 single 1.506 0.020 1.506 0.020 -HGD CD6 O6 double 1.213 0.020 1.213 0.020 -HGD HG1 SG5 single 2.350 0.020 2.350 0.020 -HGD SG2 HG1 single 2.350 0.020 2.350 0.020 -HGD H1 N1 single 1.036 0.016 0.914 0.007 -HGD H2 N1 single 1.036 0.016 0.914 0.007 -HGD H4 CA1 single 1.089 0.010 0.989 0.005 -HGD H6 CB1 single 1.089 0.010 0.989 0.005 -HGD H7 CB1 single 1.089 0.010 0.989 0.005 -HGD H8 CG1 single 1.089 0.010 0.989 0.005 -HGD H9 CG1 single 1.089 0.010 0.989 0.005 -HGD H10 N2 single 1.016 0.010 0.899 0.007 -HGD H11 CA2 single 1.089 0.010 0.989 0.005 -HGD H12 CB2 single 1.089 0.010 0.989 0.005 -HGD H13 CB2 single 1.089 0.010 0.989 0.005 -HGD H14 N3 single 1.016 0.010 0.899 0.007 -HGD H15 CA3 single 1.089 0.010 0.989 0.005 -HGD H16 CA3 single 1.089 0.010 0.989 0.005 -HGD H18 N4 single 1.016 0.010 0.899 0.007 -HGD H19 CA4 single 1.089 0.010 0.989 0.005 -HGD H20 CA4 single 1.089 0.010 0.989 0.005 -HGD H22 CA5 single 1.089 0.010 0.989 0.005 -HGD H23 N5 single 1.016 0.010 0.899 0.007 -HGD H24 CB5 single 1.089 0.010 0.989 0.005 -HGD H25 CB5 single 1.089 0.010 0.989 0.005 -HGD H26 CA6 single 1.089 0.010 0.989 0.005 -HGD H28 N6 single 1.036 0.016 0.914 0.007 -HGD H29 N6 single 1.036 0.016 0.914 0.007 -HGD H31 CB6 single 1.089 0.010 0.989 0.005 -HGD H32 CB6 single 1.089 0.010 0.989 0.005 -HGD H33 CG6 single 1.089 0.010 0.989 0.005 -HGD H34 CG6 single 1.089 0.010 0.989 0.005 +HGD SG5 HG1 SINGLE n 2.54 0.13 2.54 0.13 +HGD HG1 SG2 SINGLE n 2.54 0.13 2.54 0.13 +HGD N1 CA1 SINGLE n 1.487 0.0100 1.487 0.0100 +HGD CA1 C1 SINGLE n 1.538 0.0113 1.538 0.0113 +HGD CA1 CB1 SINGLE n 1.529 0.0100 1.529 0.0100 +HGD C1 OE1 DOUBLE n 1.251 0.0183 1.251 0.0183 +HGD C1 OE2 SINGLE n 1.251 0.0183 1.251 0.0183 +HGD CB1 CG1 SINGLE n 1.525 0.0100 1.525 0.0100 +HGD CG1 CD1 SINGLE n 1.510 0.0100 1.510 0.0100 +HGD CD1 O1 DOUBLE n 1.234 0.0183 1.234 0.0183 +HGD CD1 N2 SINGLE n 1.343 0.0101 1.343 0.0101 +HGD N2 CA2 SINGLE n 1.451 0.0100 1.451 0.0100 +HGD CA2 C2 SINGLE n 1.530 0.0115 1.530 0.0115 +HGD CA2 CB2 SINGLE n 1.523 0.0147 1.523 0.0147 +HGD C2 O2 DOUBLE n 1.235 0.0159 1.235 0.0159 +HGD C2 N3 SINGLE n 1.328 0.0141 1.328 0.0141 +HGD CB2 SG2 SINGLE n 1.804 0.0166 1.804 0.0166 +HGD N3 CA3 SINGLE n 1.459 0.0116 1.459 0.0116 +HGD CA3 C3 SINGLE n 1.521 0.0112 1.521 0.0112 +HGD C3 OE3 DOUBLE n 1.251 0.0149 1.251 0.0149 +HGD C3 OE4 SINGLE n 1.251 0.0149 1.251 0.0149 +HGD N4 CA4 SINGLE n 1.459 0.0116 1.459 0.0116 +HGD N4 C5 SINGLE n 1.328 0.0141 1.328 0.0141 +HGD CA4 C4 SINGLE n 1.521 0.0112 1.521 0.0112 +HGD C4 OE5 DOUBLE n 1.251 0.0149 1.251 0.0149 +HGD C4 OE6 SINGLE n 1.251 0.0149 1.251 0.0149 +HGD C5 O5 DOUBLE n 1.235 0.0159 1.235 0.0159 +HGD C5 CA5 SINGLE n 1.530 0.0115 1.530 0.0115 +HGD CA5 N5 SINGLE n 1.451 0.0100 1.451 0.0100 +HGD CA5 CB5 SINGLE n 1.523 0.0147 1.523 0.0147 +HGD N5 CD6 SINGLE n 1.343 0.0101 1.343 0.0101 +HGD CB5 SG5 SINGLE n 1.804 0.0166 1.804 0.0166 +HGD CA6 C6 SINGLE n 1.538 0.0113 1.538 0.0113 +HGD CA6 N6 SINGLE n 1.487 0.0100 1.487 0.0100 +HGD CA6 CB6 SINGLE n 1.529 0.0100 1.529 0.0100 +HGD C6 OE7 DOUBLE n 1.251 0.0183 1.251 0.0183 +HGD C6 OE8 SINGLE n 1.251 0.0183 1.251 0.0183 +HGD CB6 CG6 SINGLE n 1.525 0.0100 1.525 0.0100 +HGD CG6 CD6 SINGLE n 1.510 0.0100 1.510 0.0100 +HGD CD6 O6 DOUBLE n 1.234 0.0183 1.234 0.0183 +HGD N1 H1 SINGLE n 1.018 0.0520 0.902 0.0102 +HGD N1 H2 SINGLE n 1.018 0.0520 0.902 0.0102 +HGD N1 H SINGLE n 1.018 0.0520 0.902 0.0102 +HGD CA1 H4 SINGLE n 1.092 0.0100 0.991 0.0200 +HGD CB1 H6 SINGLE n 1.092 0.0100 0.980 0.0168 +HGD CB1 H7 SINGLE n 1.092 0.0100 0.980 0.0168 +HGD CG1 H8 SINGLE n 1.092 0.0100 0.981 0.0172 +HGD CG1 H9 SINGLE n 1.092 0.0100 0.981 0.0172 +HGD N2 H10 SINGLE n 1.013 0.0120 0.872 0.0200 +HGD CA2 H11 SINGLE n 1.092 0.0100 0.990 0.0108 +HGD CB2 H12 SINGLE n 1.092 0.0100 0.973 0.0153 +HGD CB2 H13 SINGLE n 1.092 0.0100 0.973 0.0153 +HGD N3 H14 SINGLE n 1.013 0.0120 0.885 0.0200 +HGD CA3 H15 SINGLE n 1.092 0.0100 0.980 0.0200 +HGD CA3 H16 SINGLE n 1.092 0.0100 0.980 0.0200 +HGD N4 H18 SINGLE n 1.013 0.0120 0.885 0.0200 +HGD CA4 H19 SINGLE n 1.092 0.0100 0.980 0.0200 +HGD CA4 H20 SINGLE n 1.092 0.0100 0.980 0.0200 +HGD CA5 H22 SINGLE n 1.092 0.0100 0.990 0.0108 +HGD N5 H23 SINGLE n 1.013 0.0120 0.872 0.0200 +HGD CB5 H24 SINGLE n 1.092 0.0100 0.973 0.0153 +HGD CB5 H25 SINGLE n 1.092 0.0100 0.973 0.0153 +HGD CA6 H26 SINGLE n 1.092 0.0100 0.991 0.0200 +HGD N6 H28 SINGLE n 1.018 0.0520 0.902 0.0102 +HGD N6 H29 SINGLE n 1.018 0.0520 0.902 0.0102 +HGD N6 H30 SINGLE n 1.018 0.0520 0.902 0.0102 +HGD CB6 H31 SINGLE n 1.092 0.0100 0.980 0.0168 +HGD CB6 H32 SINGLE n 1.092 0.0100 0.980 0.0168 +HGD CG6 H33 SINGLE n 1.092 0.0100 0.981 0.0172 +HGD CG6 H34 SINGLE n 1.092 0.0100 0.981 0.0172 loop_ _chem_comp_angle.comp_id @@ -250,123 +331,129 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HGD O6 CD6 CG6 120.056 3.000 -HGD O6 CD6 N5 119.948 3.000 -HGD CG6 CD6 N5 119.996 3.000 -HGD CD6 CG6 H33 109.459 3.000 -HGD CD6 CG6 H34 109.468 3.000 -HGD CD6 CG6 CB6 109.446 3.000 -HGD H33 CG6 H34 109.503 3.000 -HGD H33 CG6 CB6 109.462 3.000 -HGD H34 CG6 CB6 109.490 3.000 -HGD CG6 CB6 H31 109.442 3.000 -HGD CG6 CB6 H32 109.490 3.000 -HGD CG6 CB6 CA6 109.457 3.000 -HGD H31 CB6 H32 109.497 3.000 -HGD H31 CB6 CA6 109.446 3.000 -HGD H32 CB6 CA6 109.496 3.000 -HGD CB6 CA6 H26 109.443 3.000 -HGD CB6 CA6 N6 109.522 3.000 -HGD CB6 CA6 C6 109.457 3.000 -HGD H26 CA6 N6 109.483 3.000 -HGD H26 CA6 C6 109.426 3.000 -HGD N6 CA6 C6 109.496 3.000 -HGD CA6 N6 H29 110.992 3.000 -HGD CA6 N6 H28 111.068 3.000 -HGD H29 N6 H28 110.928 3.000 -HGD CA6 C6 OE8 120.036 3.000 -HGD CA6 C6 OE7 120.031 3.000 -HGD OE8 C6 OE7 119.934 3.000 -HGD CD6 N5 H23 119.930 3.000 -HGD CD6 N5 CA5 119.996 3.000 -HGD H23 N5 CA5 120.074 3.000 -HGD N5 CA5 H22 109.441 3.000 -HGD N5 CA5 C5 109.470 3.000 -HGD N5 CA5 CB5 109.435 3.000 -HGD H22 CA5 C5 109.484 3.000 -HGD H22 CA5 CB5 109.513 3.000 -HGD C5 CA5 CB5 109.485 3.000 -HGD CA5 C5 O5 120.015 3.000 -HGD CA5 C5 N4 119.978 3.000 -HGD O5 C5 N4 120.007 3.000 -HGD C5 N4 H18 120.011 3.000 -HGD C5 N4 CA4 119.986 3.000 -HGD H18 N4 CA4 120.003 3.000 -HGD N4 CA4 H19 109.493 3.000 -HGD N4 CA4 H20 109.512 3.000 -HGD N4 CA4 C4 109.496 3.000 -HGD H19 CA4 H20 109.437 3.000 -HGD H19 CA4 C4 109.425 3.000 -HGD H20 CA4 C4 109.464 3.000 -HGD CA4 C4 OE6 120.024 3.000 -HGD CA4 C4 OE5 119.963 3.000 -HGD OE6 C4 OE5 120.013 3.000 -HGD CA5 CB5 H24 109.485 3.000 -HGD CA5 CB5 H25 109.460 3.000 -HGD CA5 CB5 SG5 109.480 3.000 -HGD H24 CB5 H25 109.484 3.000 -HGD H24 CB5 SG5 109.435 3.000 -HGD H25 CB5 SG5 109.484 3.000 -HGD CB5 SG5 HG1 103.016 3.000 -HGD SG5 HG1 SG2 180.000 3.000 -HGD HG1 SG2 CB2 103.016 3.000 -HGD SG2 CB2 H12 109.435 3.000 -HGD SG2 CB2 H13 109.484 3.000 -HGD SG2 CB2 CA2 109.480 3.000 -HGD H12 CB2 H13 109.484 3.000 -HGD H12 CB2 CA2 109.485 3.000 -HGD H13 CB2 CA2 109.460 3.000 -HGD CB2 CA2 H11 109.513 3.000 -HGD CB2 CA2 C2 109.485 3.000 -HGD CB2 CA2 N2 109.435 3.000 -HGD H11 CA2 C2 109.484 3.000 -HGD H11 CA2 N2 109.441 3.000 -HGD C2 CA2 N2 109.470 3.000 -HGD CA2 C2 N3 119.978 3.000 -HGD CA2 C2 O2 120.015 3.000 -HGD N3 C2 O2 120.007 3.000 -HGD C2 N3 H14 120.011 3.000 -HGD C2 N3 CA3 119.986 3.000 -HGD H14 N3 CA3 120.003 3.000 -HGD N3 CA3 H15 109.493 3.000 -HGD N3 CA3 H16 109.512 3.000 -HGD N3 CA3 C3 109.496 3.000 -HGD H15 CA3 H16 109.437 3.000 -HGD H15 CA3 C3 109.425 3.000 -HGD H16 CA3 C3 109.464 3.000 -HGD CA3 C3 OE4 120.024 3.000 -HGD CA3 C3 OE3 119.963 3.000 -HGD OE4 C3 OE3 120.013 3.000 -HGD CA2 N2 H10 120.074 3.000 -HGD CA2 N2 CD1 119.996 3.000 -HGD H10 N2 CD1 119.930 3.000 -HGD N2 CD1 O1 119.948 3.000 -HGD N2 CD1 CG1 119.996 3.000 -HGD O1 CD1 CG1 120.056 3.000 -HGD CD1 CG1 H8 109.459 3.000 -HGD CD1 CG1 H9 109.468 3.000 -HGD CD1 CG1 CB1 109.446 3.000 -HGD H8 CG1 H9 109.503 3.000 -HGD H8 CG1 CB1 109.462 3.000 -HGD H9 CG1 CB1 109.490 3.000 -HGD CG1 CB1 H6 109.442 3.000 -HGD CG1 CB1 H7 109.490 3.000 -HGD CG1 CB1 CA1 109.457 3.000 -HGD H6 CB1 H7 109.497 3.000 -HGD H6 CB1 CA1 109.446 3.000 -HGD H7 CB1 CA1 109.496 3.000 -HGD CB1 CA1 H4 109.443 3.000 -HGD CB1 CA1 N1 109.522 3.000 -HGD CB1 CA1 C1 109.457 3.000 -HGD H4 CA1 N1 109.483 3.000 -HGD H4 CA1 C1 109.426 3.000 -HGD N1 CA1 C1 109.496 3.000 -HGD CA1 N1 H2 110.992 3.000 -HGD CA1 N1 H1 111.068 3.000 -HGD H2 N1 H1 110.928 3.000 -HGD CA1 C1 OE1 120.031 3.000 -HGD CA1 C1 OE2 120.036 3.000 -HGD OE1 C1 OE2 119.934 3.000 +HGD HG1 SG5 CB5 109.47 5.0 +HGD HG1 SG2 CB2 109.47 5.0 +HGD CA1 N1 H1 109.990 3.00 +HGD CA1 N1 H2 109.990 3.00 +HGD CA1 N1 H 109.990 3.00 +HGD H1 N1 H2 109.032 3.00 +HGD H1 N1 H 109.032 3.00 +HGD H2 N1 H 109.032 3.00 +HGD N1 CA1 C1 109.258 1.50 +HGD N1 CA1 CB1 110.440 2.46 +HGD N1 CA1 H4 108.387 1.58 +HGD C1 CA1 CB1 111.059 3.00 +HGD C1 CA1 H4 108.774 1.79 +HGD CB1 CA1 H4 109.080 2.33 +HGD CA1 C1 OE1 117.148 1.60 +HGD CA1 C1 OE2 117.148 1.60 +HGD OE1 C1 OE2 125.704 1.50 +HGD CA1 CB1 CG1 113.998 1.50 +HGD CA1 CB1 H6 108.677 1.74 +HGD CA1 CB1 H7 108.677 1.74 +HGD CG1 CB1 H6 108.907 1.50 +HGD CG1 CB1 H7 108.907 1.50 +HGD H6 CB1 H7 107.655 1.50 +HGD CB1 CG1 CD1 112.194 3.00 +HGD CB1 CG1 H8 109.355 1.50 +HGD CB1 CG1 H9 109.355 1.50 +HGD CD1 CG1 H8 108.933 1.50 +HGD CD1 CG1 H9 108.933 1.50 +HGD H8 CG1 H9 107.827 1.56 +HGD CG1 CD1 O1 121.720 1.50 +HGD CG1 CD1 N2 116.193 2.30 +HGD O1 CD1 N2 122.087 1.50 +HGD CD1 N2 CA2 121.898 1.50 +HGD CD1 N2 H10 119.254 1.65 +HGD CA2 N2 H10 118.847 3.00 +HGD N2 CA2 C2 111.921 3.00 +HGD N2 CA2 CB2 110.159 1.50 +HGD N2 CA2 H11 108.054 1.50 +HGD C2 CA2 CB2 110.082 1.84 +HGD C2 CA2 H11 108.121 1.58 +HGD CB2 CA2 H11 108.511 2.79 +HGD CA2 C2 O2 119.540 1.50 +HGD CA2 C2 N3 117.503 1.50 +HGD O2 C2 N3 122.957 1.50 +HGD CA2 CB2 SG2 111.526 2.43 +HGD CA2 CB2 H12 109.519 1.50 +HGD CA2 CB2 H13 109.519 1.50 +HGD SG2 CB2 H12 109.084 1.50 +HGD SG2 CB2 H13 109.084 1.50 +HGD H12 CB2 H13 109.163 3.00 +HGD C2 N3 CA3 121.897 1.50 +HGD C2 N3 H14 118.773 3.00 +HGD CA3 N3 H14 119.330 1.75 +HGD N3 CA3 C3 112.202 2.35 +HGD N3 CA3 H15 109.134 1.50 +HGD N3 CA3 H16 109.134 1.50 +HGD C3 CA3 H15 108.821 1.83 +HGD C3 CA3 H16 108.821 1.83 +HGD H15 CA3 H16 107.960 1.50 +HGD CA3 C3 OE3 117.153 3.00 +HGD CA3 C3 OE4 117.153 3.00 +HGD OE3 C3 OE4 125.695 1.50 +HGD CA4 N4 C5 121.897 1.50 +HGD CA4 N4 H18 119.330 1.75 +HGD C5 N4 H18 118.773 3.00 +HGD N4 CA4 C4 112.202 2.35 +HGD N4 CA4 H19 109.134 1.50 +HGD N4 CA4 H20 109.134 1.50 +HGD C4 CA4 H19 108.821 1.83 +HGD C4 CA4 H20 108.821 1.83 +HGD H19 CA4 H20 107.960 1.50 +HGD CA4 C4 OE5 117.153 3.00 +HGD CA4 C4 OE6 117.153 3.00 +HGD OE5 C4 OE6 125.695 1.50 +HGD N4 C5 O5 122.957 1.50 +HGD N4 C5 CA5 117.503 1.50 +HGD O5 C5 CA5 119.540 1.50 +HGD C5 CA5 N5 111.921 3.00 +HGD C5 CA5 CB5 110.082 1.84 +HGD C5 CA5 H22 108.121 1.58 +HGD N5 CA5 CB5 110.159 1.50 +HGD N5 CA5 H22 108.054 1.50 +HGD CB5 CA5 H22 108.511 2.79 +HGD CA5 N5 CD6 121.898 1.50 +HGD CA5 N5 H23 118.847 3.00 +HGD CD6 N5 H23 119.254 1.65 +HGD CA5 CB5 SG5 111.526 2.43 +HGD CA5 CB5 H24 109.519 1.50 +HGD CA5 CB5 H25 109.519 1.50 +HGD SG5 CB5 H24 109.084 1.50 +HGD SG5 CB5 H25 109.084 1.50 +HGD H24 CB5 H25 109.163 3.00 +HGD C6 CA6 N6 109.258 1.50 +HGD C6 CA6 CB6 111.059 3.00 +HGD C6 CA6 H26 108.774 1.79 +HGD N6 CA6 CB6 110.440 2.46 +HGD N6 CA6 H26 108.387 1.58 +HGD CB6 CA6 H26 109.080 2.33 +HGD CA6 C6 OE7 117.148 1.60 +HGD CA6 C6 OE8 117.148 1.60 +HGD OE7 C6 OE8 125.704 1.50 +HGD CA6 N6 H28 109.990 3.00 +HGD CA6 N6 H29 109.990 3.00 +HGD CA6 N6 H30 109.990 3.00 +HGD H28 N6 H29 109.032 3.00 +HGD H28 N6 H30 109.032 3.00 +HGD H29 N6 H30 109.032 3.00 +HGD CA6 CB6 CG6 113.998 1.50 +HGD CA6 CB6 H31 108.677 1.74 +HGD CA6 CB6 H32 108.677 1.74 +HGD CG6 CB6 H31 108.907 1.50 +HGD CG6 CB6 H32 108.907 1.50 +HGD H31 CB6 H32 107.655 1.50 +HGD CB6 CG6 CD6 112.194 3.00 +HGD CB6 CG6 H33 109.355 1.50 +HGD CB6 CG6 H34 109.355 1.50 +HGD CD6 CG6 H33 108.933 1.50 +HGD CD6 CG6 H34 108.933 1.50 +HGD H33 CG6 H34 107.827 1.56 +HGD N5 CD6 CG6 116.193 2.30 +HGD N5 CD6 O6 122.087 1.50 +HGD CG6 CD6 O6 121.720 1.50 +HGD SG5 HG1 SG2 120.0 5.0 loop_ _chem_comp_tor.comp_id @@ -378,34 +465,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HGD var_1 O6 CD6 CG6 CB6 0.000 20.000 3 -HGD var_2 CD6 CG6 CB6 CA6 179.966 20.000 3 -HGD var_3 CG6 CB6 CA6 C6 174.998 20.000 3 -HGD var_4 CB6 CA6 N6 H28 176.057 20.000 3 -HGD var_5 CB6 CA6 C6 OE7 100.046 20.000 3 -HGD var_6 O6 CD6 N5 CA5 -0.063 20.000 2 -HGD var_7 CD6 N5 CA5 CB5 155.019 20.000 3 -HGD var_8 N5 CA5 C5 N4 -179.980 20.000 3 -HGD var_9 CA5 C5 N4 CA4 -179.980 20.000 2 -HGD var_10 C5 N4 CA4 C4 -179.972 20.000 3 -HGD var_11 N4 CA4 C4 OE5 0.020 20.000 3 -HGD var_12 N5 CA5 CB5 SG5 -59.993 20.000 3 -HGD var_13 CA5 CB5 SG5 HG1 75.005 20.000 3 -HGD var_14 CB5 SG5 HG1 SG2 180.000 20.000 3 -HGD var_15 CB2 SG2 HG1 SG5 180.000 20.000 3 -HGD var_16 HG1 SG2 CB2 CA2 75.005 20.000 3 -HGD var_17 SG2 CB2 CA2 N2 -59.993 20.000 3 -HGD var_18 CB2 CA2 C2 O2 119.998 20.000 3 -HGD var_19 CA2 C2 N3 CA3 -179.980 20.000 2 -HGD var_20 C2 N3 CA3 C3 -179.972 20.000 3 -HGD var_21 N3 CA3 C3 OE3 0.020 20.000 3 -HGD var_22 CB2 CA2 N2 CD1 155.019 20.000 3 -HGD var_23 CA2 N2 CD1 CG1 180.000 20.000 2 -HGD var_24 N2 CD1 CG1 CB1 179.980 20.000 3 -HGD var_25 CD1 CG1 CB1 CA1 179.966 20.000 3 -HGD var_26 CG1 CB1 CA1 C1 174.998 20.000 3 -HGD var_27 CB1 CA1 N1 H1 176.057 20.000 3 -HGD var_28 CB1 CA1 C1 OE2 -79.950 20.000 3 +HGD sp3_sp3_1 C1 CA1 N1 H1 180.000 10.0 3 +HGD sp2_sp3_1 O2 C2 CA2 N2 0.000 20.0 6 +HGD sp3_sp3_2 N2 CA2 CB2 SG2 180.000 10.0 3 +HGD sp2_sp2_1 CA2 C2 N3 CA3 180.000 5.0 2 +HGD sp2_sp3_2 C2 N3 CA3 C3 120.000 20.0 6 +HGD sp2_sp3_3 OE3 C3 CA3 N3 120.000 20.0 6 +HGD sp2_sp3_4 OE1 C1 CA1 N1 0.000 20.0 6 +HGD sp3_sp3_3 N1 CA1 CB1 CG1 180.000 10.0 3 +HGD sp2_sp3_5 C5 N4 CA4 C4 120.000 20.0 6 +HGD sp2_sp2_2 O5 C5 N4 CA4 0.000 5.0 2 +HGD sp2_sp3_6 OE5 C4 CA4 N4 120.000 20.0 6 +HGD sp2_sp3_7 N4 C5 CA5 N5 0.000 20.0 6 +HGD sp2_sp3_8 CD6 N5 CA5 C5 0.000 20.0 6 +HGD sp3_sp3_4 C5 CA5 CB5 SG5 180.000 10.0 3 +HGD sp2_sp2_3 CG6 CD6 N5 CA5 180.000 5.0 2 +HGD sp2_sp3_9 OE7 C6 CA6 N6 0.000 20.0 6 +HGD sp3_sp3_5 C6 CA6 N6 H28 180.000 10.0 3 +HGD sp3_sp3_6 C6 CA6 CB6 CG6 180.000 10.0 3 +HGD sp3_sp3_7 CA6 CB6 CG6 CD6 180.000 10.0 3 +HGD sp2_sp3_10 N5 CD6 CG6 CB6 120.000 20.0 6 +HGD sp3_sp3_8 CA1 CB1 CG1 CD1 180.000 10.0 3 +HGD sp2_sp3_11 O1 CD1 CG1 CB1 120.000 20.0 6 +HGD sp2_sp2_4 CG1 CD1 N2 CA2 180.000 5.0 2 +HGD sp2_sp3_12 CD1 N2 CA2 C2 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -415,66 +498,84 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -HGD chir_01 CA1 N1 C1 CB1 positiv -HGD chir_02 CA2 N2 C2 CB2 positiv -HGD chir_03 CA5 C5 N5 CB5 negativ -HGD chir_04 CA6 C6 N6 CB6 negativ -HGD chir_05 HG1 SG5 SG2 . cross0 +HGD chir_1 CA1 N1 C1 CB1 positive +HGD chir_2 CA2 N2 CB2 C2 negative +HGD chir_3 CA5 N5 CB5 C5 negative +HGD chir_4 CA6 N6 C6 CB6 positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HGD plan-1 C1 0.020 -HGD plan-1 CA1 0.020 -HGD plan-1 OE1 0.020 -HGD plan-1 OE2 0.020 -HGD plan-2 CD1 0.020 -HGD plan-2 CG1 0.020 -HGD plan-2 O1 0.020 -HGD plan-2 N2 0.020 -HGD plan-2 H10 0.020 -HGD plan-3 N2 0.020 -HGD plan-3 CD1 0.020 -HGD plan-3 CA2 0.020 -HGD plan-3 H10 0.020 -HGD plan-4 C2 0.020 -HGD plan-4 CA2 0.020 -HGD plan-4 O2 0.020 -HGD plan-4 N3 0.020 -HGD plan-4 H14 0.020 -HGD plan-5 N3 0.020 -HGD plan-5 C2 0.020 -HGD plan-5 CA3 0.020 -HGD plan-5 H14 0.020 -HGD plan-6 C3 0.020 -HGD plan-6 CA3 0.020 -HGD plan-6 OE3 0.020 -HGD plan-6 OE4 0.020 -HGD plan-7 N4 0.020 -HGD plan-7 CA4 0.020 -HGD plan-7 C5 0.020 -HGD plan-7 H18 0.020 -HGD plan-8 C4 0.020 -HGD plan-8 CA4 0.020 -HGD plan-8 OE5 0.020 -HGD plan-8 OE6 0.020 -HGD plan-9 C5 0.020 -HGD plan-9 N4 0.020 -HGD plan-9 O5 0.020 -HGD plan-9 CA5 0.020 -HGD plan-9 H18 0.020 -HGD plan-10 N5 0.020 +HGD plan-1 C1 0.020 +HGD plan-1 CA1 0.020 +HGD plan-1 OE1 0.020 +HGD plan-1 OE2 0.020 +HGD plan-2 CD1 0.020 +HGD plan-2 CG1 0.020 +HGD plan-2 N2 0.020 +HGD plan-2 O1 0.020 +HGD plan-3 CA2 0.020 +HGD plan-3 CD1 0.020 +HGD plan-3 H10 0.020 +HGD plan-3 N2 0.020 +HGD plan-4 C2 0.020 +HGD plan-4 CA2 0.020 +HGD plan-4 N3 0.020 +HGD plan-4 O2 0.020 +HGD plan-5 C2 0.020 +HGD plan-5 CA3 0.020 +HGD plan-5 H14 0.020 +HGD plan-5 N3 0.020 +HGD plan-6 C3 0.020 +HGD plan-6 CA3 0.020 +HGD plan-6 OE3 0.020 +HGD plan-6 OE4 0.020 +HGD plan-7 C5 0.020 +HGD plan-7 CA4 0.020 +HGD plan-7 H18 0.020 +HGD plan-7 N4 0.020 +HGD plan-8 C4 0.020 +HGD plan-8 CA4 0.020 +HGD plan-8 OE5 0.020 +HGD plan-8 OE6 0.020 +HGD plan-9 C5 0.020 +HGD plan-9 CA5 0.020 +HGD plan-9 N4 0.020 +HGD plan-9 O5 0.020 HGD plan-10 CA5 0.020 HGD plan-10 CD6 0.020 HGD plan-10 H23 0.020 -HGD plan-11 C6 0.020 +HGD plan-10 N5 0.020 +HGD plan-11 C6 0.020 HGD plan-11 CA6 0.020 HGD plan-11 OE7 0.020 HGD plan-11 OE8 0.020 HGD plan-12 CD6 0.020 -HGD plan-12 N5 0.020 HGD plan-12 CG6 0.020 -HGD plan-12 O6 0.020 -HGD plan-12 H23 0.020 +HGD plan-12 N5 0.020 +HGD plan-12 O6 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HGD acedrg 311 'dictionary generator' +HGD 'acedrg_database' 12 'data source' +HGD rdkit 2019.09.1 'Chemoinformatics tool' +HGD servalcat 0.4.93 'optimization tool' +HGD metalCoord 0.1.63 'metal coordination analysis' + +loop_ +_chem_comp_alias.comp_id +_chem_comp_alias.group +_chem_comp_alias.atom_id +_chem_comp_alias.atom_id_standard +HGD peptide N1 N +HGD peptide CA1 CA +HGD peptide C1 C +HGD peptide OE1 O +HGD peptide OE2 OXT +HGD peptide H1 H3 diff --git a/h/HGI.cif b/h/HGI.cif index a6c6008e2..7eaf7f35f 100644 --- a/h/HGI.cif +++ b/h/HGI.cif @@ -7,31 +7,22 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HGI HGI 'MERCURY (II) IODIDE ' NON-POLYMER 3 3 . +HGI HGI "MERCURY (II) IODIDE" NON-POLYMER 2 0 . data_comp_HGI loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HGI I2 I I 0.000 0.000 0.000 0.000 -HGI HG HG HG 0.000 -2.479 0.000 -0.936 -HGI I1 I I 0.000 -4.959 0.000 -1.871 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -HGI I2 n/a HG START -HGI HG I2 I1 . -HGI I1 HG . END +HGI HG HG HG HG 0.00 4.076 -27.592 34.682 +HGI I1 I1 I I -1.00 6.266 -28.226 36.090 +HGI I2 I2 I I -1.00 4.316 -26.404 32.292 loop_ _chem_comp_bond.comp_id @@ -42,8 +33,19 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HGI I1 HG single 3.000 0.020 3.000 0.020 -HGI HG I2 single 3.000 0.020 3.000 0.020 +HGI HG I1 SING 2.68 0.04 2.68 0.04 +HGI HG I2 SING 2.68 0.04 2.68 0.04 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HGI acedrg 311 'dictionary generator' +HGI 'acedrg_database' 12 'data source' +HGI rdkit 2019.09.1 'Chemoinformatics tool' +HGI metalCoord 0.1.63 'metal coordination analysis' +HGI servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -52,14 +54,4 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HGI I2 HG I1 180.000 3.000 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -HGI chir_01 HG I2 I1 . cross0 +HGI I1 HG I2 120.0 5.0 diff --git a/h/HGN.cif b/h/HGN.cif index c91f116f0..c24d1d0c7 100644 --- a/h/HGN.cif +++ b/h/HGN.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HGN HGN 'mercuriomercury ' NON-POLYMER 2 2 . +HGN HGN mercuriomercury NON-POLYMER 1 0 . data_comp_HGN loop_ @@ -15,29 +15,19 @@ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HGN HG2 HG HG 0.000 0.000 0.000 0.000 -HGN HG1 HG HG 0.000 -2.640 0.000 0.000 +HGN HG1 HG HG 0 -35.980 28.983 1.554 +HGN HG2 HG HG 0 -37.351 31.686 0.526 loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -HGN HG2 n/a HG1 START -HGN HG1 HG2 . END - -loop_ -_chem_comp_bond.comp_id -_chem_comp_bond.atom_id_1 -_chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd -HGN HG1 HG2 single 2.640 0.020 2.640 0.020 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HGN acedrg 311 'dictionary generator' +HGN 'acedrg_database' 12 'data source' +HGN metalCoord 0.1.63 'metal coordination analysis' +HGN servalcat 0.4.93 'optimization tool' diff --git a/h/HGT.cif b/h/HGT.cif index ca2571550..f18677548 100644 --- a/h/HGT.cif +++ b/h/HGT.cif @@ -7,57 +7,58 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HGT HGT '(2-((2R,3S,4R,5S,6S)-3-AMINO-4,5-DIH' NON-POLYMER 39 19 . +HGT HGT . NON-POLYMER 38 18 . data_comp_HGT loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HGT O34 O OH1 0.000 -6.590 2.158 22.981 -HGT H34 H H 0.000 -6.477 3.084 23.190 -HGT SNN SN SN 0.000 -7.083 0.882 24.457 -HGT O36 O OH1 0.000 -6.270 1.265 26.289 -HGT H36 H H 0.000 -5.318 1.353 26.369 -HGT O35 O OH1 0.000 -6.529 -1.054 24.159 -HGT H35 H H 0.000 -6.402 -1.370 23.263 -HGT O3 O O2 0.000 -9.138 0.728 24.563 -HGT C21 C CH2 0.000 -9.470 -0.049 25.704 -HGT H211 H H 0.000 -9.171 0.429 26.639 -HGT H212 H H 0.000 -9.052 -1.057 25.662 -HGT C22 C CH2 0.000 -10.981 -0.124 25.634 -HGT H221 H H 0.000 -11.260 -1.057 25.140 -HGT H222 H H 0.000 -11.343 0.721 25.045 -HGT N1 N NH1 0.000 -11.571 -0.081 26.956 -HGT HN1 H H 0.000 -11.005 0.072 27.778 -HGT C24 C CH1 0.000 -13.024 -0.269 27.055 -HGT H24 H H 0.000 -13.244 -0.715 28.035 -HGT C25 C CH1 0.000 -13.811 1.049 26.944 -HGT H25 H H 0.000 -13.590 1.667 27.825 -HGT N2 N NH2 0.000 -13.438 1.749 25.803 -HGT HN22 H H 0.000 -14.038 2.472 25.461 -HGT HN21 H H 0.000 -12.578 1.514 25.350 -HGT C23 C CH1 0.000 -15.332 0.820 26.869 -HGT H23 H H 0.000 -15.684 0.554 27.875 -HGT O4 O OH1 0.000 -15.994 2.040 26.475 -HGT HO4 H H 0.000 -16.143 2.595 27.254 -HGT O1 O O2 0.000 -13.465 -1.185 26.040 -HGT C2 C CH1 0.000 -14.861 -1.548 26.083 -HGT H2 H H 0.000 -15.058 -2.214 25.231 -HGT C26 C CH2 0.000 -15.239 -2.306 27.360 -HGT H261 H H 0.000 -16.326 -2.358 27.453 -HGT H262 H H 0.000 -14.824 -1.796 28.232 -HGT O5 O OH1 0.000 -14.704 -3.625 27.280 -HGT HO5 H H 0.000 -14.584 -3.867 26.352 -HGT C10 C CH1 0.000 -15.726 -0.319 25.912 -HGT H10 H H 0.000 -15.621 0.041 24.879 -HGT O2 O OH1 0.000 -17.092 -0.732 26.117 -HGT HO2 H H 0.000 -17.264 -0.825 27.065 +HGT SNN SNN SN SN 4.00 -6.995 0.820 24.384 +HGT O2 O2 O OH1 0 -17.154 -0.497 26.177 +HGT C10 C10 C CH1 0 -15.757 -0.279 25.967 +HGT C23 C23 C CH1 0 -15.315 0.819 26.947 +HGT O4 O4 O OH1 0 -16.059 2.012 26.679 +HGT C25 C25 C CH1 0 -13.808 1.116 26.869 +HGT N2 N2 N N32 0 -13.433 1.845 25.643 +HGT C2 C2 C CH1 0 -14.926 -1.575 26.098 +HGT C26 C26 C CH2 0 -15.283 -2.502 27.248 +HGT O5 O5 O OH1 0 -14.424 -3.635 27.293 +HGT O1 O1 O O2 0 -13.492 -1.295 26.170 +HGT C24 C24 C CH1 0 -13.021 -0.202 27.057 +HGT N1 N1 N N31 0 -11.549 0.027 26.981 +HGT C22 C22 C CH2 0 -10.775 -0.392 25.792 +HGT C21 C21 C CH2 0 -9.387 0.215 25.790 +HGT O3 O3 O OC -1 -8.930 0.449 24.463 +HGT O36 O36 O O -1 -6.293 1.363 26.142 +HGT O35 O35 O O -1 -6.214 -0.912 23.863 +HGT O34 O34 O O -1 -6.538 2.173 23.027 +HGT HO2 HO2 H H 0 -17.484 -0.976 25.567 +HGT H10 H10 H H 0 -15.661 0.065 25.038 +HGT H23 H23 H H 0 -15.534 0.520 27.874 +HGT HO4 HO4 H H 0 -15.980 2.553 27.321 +HGT H25 H25 H H 0 -13.608 1.703 27.631 +HGT HN21 HN21 H H 0 -12.576 2.072 25.654 +HGT HN22 HN22 H H 0 -13.898 2.598 25.558 +HGT H2 H2 H H 0 -15.077 -2.087 25.256 +HGT H261 H261 H H 0 -16.215 -2.812 27.139 +HGT H262 H262 H H 0 -15.220 -2.016 28.105 +HGT HO5 HO5 H H 0 -14.646 -4.131 27.941 +HGT H24 H24 H H 0 -13.150 -0.508 27.996 +HGT HN1 HN1 H H 0 -11.152 -0.272 27.718 +HGT H221 H221 H H 0 -11.243 -0.123 24.971 +HGT H222 H222 H H 0 -10.697 -1.370 25.786 +HGT H211 H211 H H 0 -8.771 -0.392 26.247 +HGT H212 H212 H H 0 -9.401 1.061 26.283 +HGT H36 H36 H H 0 -6.861 1.888 26.531 +HGT H35 H35 H H 0 -6.851 -1.473 23.691 +HGT H34 H34 H H 0 -7.262 2.458 22.646 loop_ _chem_comp_tree.comp_id @@ -65,95 +66,139 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HGT O34 n/a SNN START -HGT H34 O34 . . -HGT SNN O34 O3 . -HGT O36 SNN H36 . -HGT H36 O36 . . -HGT O35 SNN H35 . -HGT H35 O35 . . -HGT O3 SNN C21 . -HGT C21 O3 C22 . -HGT H211 C21 . . -HGT H212 C21 . . -HGT C22 C21 N1 . -HGT H221 C22 . . -HGT H222 C22 . . -HGT N1 C22 C24 . -HGT HN1 N1 . . -HGT C24 N1 O1 . -HGT H24 C24 . . -HGT C25 C24 C23 . -HGT H25 C25 . . -HGT N2 C25 HN21 . -HGT HN22 N2 . . -HGT HN21 N2 . . -HGT C23 C25 O4 . -HGT H23 C23 . . -HGT O4 C23 HO4 . -HGT HO4 O4 . . -HGT O1 C24 C2 . -HGT C2 O1 C10 . -HGT H2 C2 . . -HGT C26 C2 O5 . -HGT H261 C26 . . -HGT H262 C26 . . -HGT O5 C26 HO5 . -HGT HO5 O5 . . -HGT C10 C2 O2 . -HGT H10 C10 . . -HGT O2 C10 HO2 . -HGT HO2 O2 . END -HGT C10 C23 . ADD +HGT O34 n/a SNN START +HGT H34 O34 . . +HGT SNN O34 O3 . +HGT O36 SNN H36 . +HGT H36 O36 . . +HGT O35 SNN H35 . +HGT H35 O35 . . +HGT O3 SNN C21 . +HGT C21 O3 C22 . +HGT H211 C21 . . +HGT H212 C21 . . +HGT C22 C21 N1 . +HGT H221 C22 . . +HGT H222 C22 . . +HGT N1 C22 C24 . +HGT HN1 N1 . . +HGT C24 N1 O1 . +HGT H24 C24 . . +HGT C25 C24 C23 . +HGT H25 C25 . . +HGT N2 C25 HN21 . +HGT HN22 N2 . . +HGT HN21 N2 . . +HGT C23 C25 O4 . +HGT H23 C23 . . +HGT O4 C23 HO4 . +HGT HO4 O4 . . +HGT O1 C24 C2 . +HGT C2 O1 C10 . +HGT H2 C2 . . +HGT C26 C2 O5 . +HGT H261 C26 . . +HGT H262 C26 . . +HGT O5 C26 HO5 . +HGT HO5 O5 . . +HGT C10 C2 O2 . +HGT H10 C10 . . +HGT O2 C10 HO2 . +HGT HO2 O2 . END +HGT C10 C23 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HGT O2 O(C[6]C[6]2H)(H) +HGT C10 C[6](C[6]C[6]HO)(C[6]O[6]CH)(OH)(H){1|C<4>,1|H<1>,1|N<3>} +HGT C23 C[6](C[6]C[6]HN)(C[6]C[6]HO)(OH)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>} +HGT O4 O(C[6]C[6]2H)(H) +HGT C25 C[6](C[6]C[6]HO)(C[6]O[6]HN)(NHH)(H){1|C<4>,1|H<1>,1|O<2>} +HGT N2 N(C[6]C[6]2H)(H)2 +HGT C2 C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>} +HGT C26 C(C[6]C[6]O[6]H)(OH)(H)2 +HGT O5 O(CC[6]HH)(H) +HGT O1 O[6](C[6]C[6]CH)(C[6]C[6]HN){1|C<4>,1|N<3>,1|O<2>,2|H<1>} +HGT C24 C[6](C[6]C[6]HN)(O[6]C[6])(NCH)(H){1|O<2>,2|C<4>,2|H<1>} +HGT N1 N(C[6]C[6]O[6]H)(CCHH)(H) +HGT C22 C(NC[6]H)(CHHO)(H)2 +HGT C21 C(CHHN)(H)2(O) +HGT O3 O(CCHH) +HGT O36 O(H) +HGT O35 O(H) +HGT O34 O(H) +HGT HO2 H(OC[6]) +HGT H10 H(C[6]C[6]2O) +HGT H23 H(C[6]C[6]2O) +HGT HO4 H(OC[6]) +HGT H25 H(C[6]C[6]2N) +HGT HN21 H(NC[6]H) +HGT HN22 H(NC[6]H) +HGT H2 H(C[6]C[6]O[6]C) +HGT H261 H(CC[6]HO) +HGT H262 H(CC[6]HO) +HGT HO5 H(OC) +HGT H24 H(C[6]C[6]O[6]N) +HGT HN1 H(NC[6]C) +HGT H221 H(CCHN) +HGT H222 H(CCHN) +HGT H211 H(CCHO) +HGT H212 H(CCHO) +HGT H36 H(O) +HGT H35 H(O) +HGT H34 H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HGT O2 C10 single 1.432 0.020 1.432 0.020 -HGT HO2 O2 single 0.970 0.012 0.839 0.014 -HGT C10 C23 single 1.524 0.020 1.524 0.020 -HGT C10 C2 single 1.524 0.020 1.524 0.020 -HGT H10 C10 single 1.089 0.010 0.989 0.005 -HGT O4 C23 single 1.432 0.020 1.432 0.020 -HGT C23 C25 single 1.524 0.020 1.524 0.020 -HGT H23 C23 single 1.089 0.010 0.989 0.005 -HGT HO4 O4 single 0.970 0.012 0.839 0.014 -HGT N2 C25 single 1.450 0.020 1.450 0.020 -HGT C25 C24 single 1.524 0.020 1.524 0.020 -HGT H25 C25 single 1.089 0.010 0.989 0.005 -HGT HN21 N2 single 1.036 0.016 0.914 0.007 -HGT HN22 N2 single 1.036 0.016 0.914 0.007 -HGT C26 C2 single 1.524 0.020 1.524 0.020 -HGT C2 O1 single 1.426 0.020 1.426 0.020 -HGT H2 C2 single 1.089 0.010 0.989 0.005 -HGT O5 C26 single 1.432 0.020 1.432 0.020 -HGT H261 C26 single 1.089 0.010 0.989 0.005 -HGT H262 C26 single 1.089 0.010 0.989 0.005 -HGT HO5 O5 single 0.970 0.012 0.839 0.014 -HGT O1 C24 single 1.426 0.020 1.426 0.020 -HGT C24 N1 single 1.450 0.020 1.450 0.020 -HGT H24 C24 single 1.089 0.010 0.989 0.005 -HGT N1 C22 single 1.450 0.020 1.450 0.020 -HGT HN1 N1 single 1.036 0.016 0.914 0.007 -HGT C22 C21 single 1.524 0.020 1.524 0.020 -HGT H221 C22 single 1.089 0.010 0.989 0.005 -HGT H222 C22 single 1.089 0.010 0.989 0.005 -HGT C21 O3 single 1.426 0.020 1.426 0.020 -HGT H211 C21 single 1.089 0.010 0.989 0.005 -HGT H212 C21 single 1.089 0.010 0.989 0.005 -HGT O3 SNN single 2.010 0.020 2.010 0.020 -HGT O36 SNN single 2.109 0.020 2.109 0.020 -HGT O35 SNN single 2.109 0.020 2.109 0.020 -HGT SNN O34 single 2.109 0.020 2.109 0.020 -HGT H36 O36 single 0.970 0.012 0.839 0.014 -HGT H35 O35 single 0.970 0.012 0.839 0.014 -HGT H34 O34 single 0.970 0.012 0.839 0.014 +HGT O3 SNN SINGLE n 1.97 0.02 1.97 0.02 +HGT SNN O36 SINGLE n 1.97 0.02 1.97 0.02 +HGT SNN O35 SINGLE n 1.97 0.02 1.97 0.02 +HGT SNN O34 SINGLE n 1.97 0.02 1.97 0.02 +HGT O2 C10 SINGLE n 1.426 0.0100 1.426 0.0100 +HGT C10 C23 SINGLE n 1.520 0.0137 1.520 0.0137 +HGT C10 C2 SINGLE n 1.527 0.0100 1.527 0.0100 +HGT C23 O4 SINGLE n 1.428 0.0105 1.428 0.0105 +HGT C23 C25 SINGLE n 1.529 0.0100 1.529 0.0100 +HGT C25 N2 SINGLE n 1.469 0.0100 1.469 0.0100 +HGT C25 C24 SINGLE n 1.532 0.0147 1.532 0.0147 +HGT C2 C26 SINGLE n 1.509 0.0100 1.509 0.0100 +HGT C2 O1 SINGLE n 1.439 0.0122 1.439 0.0122 +HGT C26 O5 SINGLE n 1.422 0.0156 1.422 0.0156 +HGT O1 C24 SINGLE n 1.436 0.0200 1.436 0.0200 +HGT C24 N1 SINGLE n 1.471 0.0184 1.471 0.0184 +HGT N1 C22 SINGLE n 1.465 0.0163 1.465 0.0163 +HGT C22 C21 SINGLE n 1.507 0.0200 1.507 0.0200 +HGT C21 O3 SINGLE n 1.421 0.0200 1.421 0.0200 +HGT O2 HO2 SINGLE n 0.972 0.0180 0.840 0.0200 +HGT C10 H10 SINGLE n 1.092 0.0100 0.995 0.0100 +HGT C23 H23 SINGLE n 1.092 0.0100 0.996 0.0168 +HGT O4 HO4 SINGLE n 0.972 0.0180 0.840 0.0200 +HGT C25 H25 SINGLE n 1.092 0.0100 0.983 0.0200 +HGT N2 HN21 SINGLE n 1.018 0.0520 0.886 0.0200 +HGT N2 HN22 SINGLE n 1.018 0.0520 0.886 0.0200 +HGT C2 H2 SINGLE n 1.092 0.0100 0.997 0.0100 +HGT C26 H261 SINGLE n 1.092 0.0100 0.988 0.0153 +HGT C26 H262 SINGLE n 1.092 0.0100 0.988 0.0153 +HGT O5 HO5 SINGLE n 0.972 0.0180 0.846 0.0200 +HGT C24 H24 SINGLE n 1.092 0.0100 0.995 0.0100 +HGT N1 HN1 SINGLE n 1.018 0.0520 0.883 0.0200 +HGT C22 H221 SINGLE n 1.092 0.0100 0.981 0.0200 +HGT C22 H222 SINGLE n 1.092 0.0100 0.981 0.0200 +HGT C21 H211 SINGLE n 1.092 0.0100 0.978 0.0200 +HGT C21 H212 SINGLE n 1.092 0.0100 0.978 0.0200 +HGT O36 H36 SINGLE n 0.972 0.0180 0.866 0.0200 +HGT O35 H35 SINGLE n 0.972 0.0180 0.866 0.0200 +HGT O34 H34 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -162,74 +207,74 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HGT H34 O34 SNN 120.000 3.000 -HGT O34 SNN O36 116.223 3.000 -HGT O34 SNN O35 115.403 3.000 -HGT O34 SNN O3 109.206 3.000 -HGT O36 SNN O35 101.625 3.000 -HGT O36 SNN O3 111.387 3.000 -HGT O35 SNN O3 101.980 3.000 -HGT SNN O36 H36 120.000 3.000 -HGT SNN O35 H35 120.000 3.000 -HGT SNN O3 C21 120.000 3.000 -HGT O3 C21 H211 109.470 3.000 -HGT O3 C21 H212 109.470 3.000 -HGT O3 C21 C22 109.470 3.000 -HGT H211 C21 H212 107.900 3.000 -HGT H211 C21 C22 109.470 3.000 -HGT H212 C21 C22 109.470 3.000 -HGT C21 C22 H221 109.470 3.000 -HGT C21 C22 H222 109.470 3.000 -HGT C21 C22 N1 112.000 3.000 -HGT H221 C22 H222 107.900 3.000 -HGT H221 C22 N1 109.470 3.000 -HGT H222 C22 N1 109.470 3.000 -HGT C22 N1 HN1 118.500 3.000 -HGT C22 N1 C24 120.000 3.000 -HGT HN1 N1 C24 118.500 3.000 -HGT N1 C24 H24 108.550 3.000 -HGT N1 C24 C25 110.000 3.000 -HGT N1 C24 O1 109.500 3.000 -HGT H24 C24 C25 108.340 3.000 -HGT H24 C24 O1 109.470 3.000 -HGT C25 C24 O1 109.470 3.000 -HGT C24 C25 H25 108.340 3.000 -HGT C24 C25 N2 109.470 3.000 -HGT C24 C25 C23 111.000 3.000 -HGT H25 C25 N2 109.470 3.000 -HGT H25 C25 C23 108.340 3.000 -HGT N2 C25 C23 109.470 3.000 -HGT C25 N2 HN22 120.000 3.000 -HGT C25 N2 HN21 120.000 3.000 -HGT HN22 N2 HN21 120.000 3.000 -HGT C25 C23 H23 108.340 3.000 -HGT C25 C23 O4 109.470 3.000 -HGT C25 C23 C10 111.000 3.000 -HGT H23 C23 O4 109.470 3.000 -HGT H23 C23 C10 108.340 3.000 -HGT O4 C23 C10 109.470 3.000 -HGT C23 O4 HO4 109.470 3.000 -HGT C24 O1 C2 111.800 3.000 -HGT O1 C2 H2 109.470 3.000 -HGT O1 C2 C26 109.470 3.000 -HGT O1 C2 C10 109.470 3.000 -HGT H2 C2 C26 108.340 3.000 -HGT H2 C2 C10 108.340 3.000 -HGT C26 C2 C10 111.000 3.000 -HGT C2 C26 H261 109.470 3.000 -HGT C2 C26 H262 109.470 3.000 -HGT C2 C26 O5 109.470 3.000 -HGT H261 C26 H262 107.900 3.000 -HGT H261 C26 O5 109.470 3.000 -HGT H262 C26 O5 109.470 3.000 -HGT C26 O5 HO5 109.470 3.000 -HGT C2 C10 H10 108.340 3.000 -HGT C2 C10 O2 109.470 3.000 -HGT C2 C10 C23 111.000 3.000 -HGT H10 C10 O2 109.470 3.000 -HGT H10 C10 C23 108.340 3.000 -HGT O2 C10 C23 109.470 3.000 -HGT C10 O2 HO2 109.470 3.000 +HGT SNN O3 C21 109.47 5.0 +HGT SNN O36 H36 109.47 5.0 +HGT SNN O35 H35 109.47 5.0 +HGT SNN O34 H34 109.47 5.0 +HGT C10 O2 HO2 109.495 3.00 +HGT O2 C10 C23 109.756 3.00 +HGT O2 C10 C2 109.329 3.00 +HGT O2 C10 H10 109.149 2.76 +HGT C23 C10 C2 109.544 1.60 +HGT C23 C10 H10 109.350 1.50 +HGT C2 C10 H10 109.252 1.51 +HGT C10 C23 O4 110.511 1.99 +HGT C10 C23 C25 110.568 2.42 +HGT C10 C23 H23 108.859 1.50 +HGT O4 C23 C25 109.860 3.00 +HGT O4 C23 H23 109.020 1.50 +HGT C25 C23 H23 109.094 1.50 +HGT C23 O4 HO4 108.037 3.00 +HGT C23 C25 N2 111.315 3.00 +HGT C23 C25 C24 109.660 1.50 +HGT C23 C25 H25 107.281 2.15 +HGT N2 C25 C24 111.791 3.00 +HGT N2 C25 H25 108.041 1.50 +HGT C24 C25 H25 108.757 1.50 +HGT C25 N2 HN21 109.966 3.00 +HGT C25 N2 HN22 109.966 3.00 +HGT HN21 N2 HN22 108.175 3.00 +HGT C10 C2 C26 112.967 2.47 +HGT C10 C2 O1 109.982 1.50 +HGT C10 C2 H2 108.992 1.59 +HGT C26 C2 O1 107.244 1.50 +HGT C26 C2 H2 109.276 1.50 +HGT O1 C2 H2 108.989 1.50 +HGT C2 C26 O5 111.292 3.00 +HGT C2 C26 H261 109.349 1.50 +HGT C2 C26 H262 109.349 1.50 +HGT O5 C26 H261 109.225 1.50 +HGT O5 C26 H262 109.225 1.50 +HGT H261 C26 H262 108.216 1.55 +HGT C26 O5 HO5 109.424 3.00 +HGT C2 O1 C24 112.873 1.50 +HGT C25 C24 O1 110.360 3.00 +HGT C25 C24 N1 111.791 3.00 +HGT C25 C24 H24 109.053 1.81 +HGT O1 C24 N1 110.851 3.00 +HGT O1 C24 H24 109.071 3.00 +HGT N1 C24 H24 107.004 3.00 +HGT C24 N1 C22 114.359 3.00 +HGT C24 N1 HN1 112.146 3.00 +HGT C22 N1 HN1 110.239 3.00 +HGT N1 C22 C21 110.680 1.50 +HGT N1 C22 H221 109.284 3.00 +HGT N1 C22 H222 109.284 3.00 +HGT C21 C22 H221 109.040 1.50 +HGT C21 C22 H222 109.040 1.50 +HGT H221 C22 H222 107.861 1.50 +HGT C22 C21 O3 111.482 1.65 +HGT C22 C21 H211 109.543 1.50 +HGT C22 C21 H212 109.543 1.50 +HGT O3 C21 H211 109.757 1.50 +HGT O3 C21 H212 109.757 1.50 +HGT H211 C21 H212 108.377 1.50 +HGT O3 SNN O36 108.52 11.38 +HGT O3 SNN O35 108.52 11.38 +HGT O3 SNN O34 108.52 11.38 +HGT O36 SNN O35 108.52 11.38 +HGT O36 SNN O34 108.52 11.38 +HGT O35 SNN O34 108.52 11.38 loop_ _chem_comp_tor.comp_id @@ -241,25 +286,20 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HGT var_1 H34 O34 SNN O3 91.401 20.000 1 -HGT var_2 O34 SNN O36 H36 -54.427 20.000 1 -HGT var_3 O34 SNN O35 H35 -24.606 20.000 1 -HGT var_4 O34 SNN O3 C21 -173.266 20.000 1 -HGT var_5 SNN O3 C21 C22 -178.041 20.000 1 -HGT var_6 O3 C21 C22 N1 -143.646 20.000 3 -HGT var_7 C21 C22 N1 C24 -174.519 20.000 3 -HGT var_8 C22 N1 C24 O1 33.766 20.000 3 -HGT var_9 N1 C24 C25 C23 172.700 20.000 3 -HGT var_10 C24 C25 N2 HN21 -17.720 20.000 1 -HGT var_11 C24 C25 C23 O4 -167.475 20.000 3 -HGT var_12 C25 C23 O4 HO4 -84.367 20.000 1 -HGT var_13 N1 C24 O1 C2 175.286 20.000 1 -HGT var_14 C24 O1 C2 C10 60.688 20.000 1 -HGT var_15 O1 C2 C26 O5 -73.001 20.000 3 -HGT var_16 C2 C26 O5 HO5 -24.622 20.000 1 -HGT var_17 O1 C2 C10 O2 -173.600 20.000 3 -HGT var_18 C2 C10 C23 C25 44.941 20.000 3 -HGT var_19 C2 C10 O2 HO2 78.129 20.000 1 +HGT sp3_sp3_1 C23 C10 O2 HO2 180.000 10.0 3 +HGT sp3_sp3_2 C25 C24 N1 C22 -60.000 10.0 3 +HGT sp3_sp3_3 C21 C22 N1 C24 180.000 10.0 3 +HGT sp3_sp3_4 O3 C21 C22 N1 180.000 10.0 3 +HGT sp3_sp3_5 O2 C10 C23 O4 180.000 10.0 3 +HGT sp3_sp3_6 O2 C10 C2 C26 -60.000 10.0 3 +HGT sp3_sp3_7 C10 C23 O4 HO4 180.000 10.0 3 +HGT sp3_sp3_8 O4 C23 C25 N2 -60.000 10.0 3 +HGT sp3_sp3_9 N1 C24 C25 N2 180.000 10.0 3 +HGT sp3_sp3_10 C23 C25 N2 HN21 180.000 10.0 3 +HGT sp3_sp3_11 C10 C2 C26 O5 180.000 10.0 3 +HGT sp3_sp3_12 C26 C2 O1 C24 60.000 10.0 3 +HGT sp3_sp3_13 C2 C26 O5 HO5 180.000 10.0 3 +HGT sp3_sp3_14 N1 C24 O1 C2 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -269,22 +309,32 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -HGT chir_01 C10 O2 C23 C2 negativ -HGT chir_02 C23 C10 O4 C25 positiv -HGT chir_03 C25 C23 N2 C24 positiv -HGT chir_04 C2 C10 C26 O1 positiv -HGT chir_05 C24 C25 O1 N1 negativ +HGT chir_1 C10 O2 C2 C23 positive +HGT chir_2 C23 O4 C10 C25 negative +HGT chir_3 C25 N2 C24 C23 positive +HGT chir_4 C2 O1 C10 C26 positive +HGT chir_5 C24 O1 N1 C25 negative +HGT chir_6 N1 C24 C22 HN1 both + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HGT ring-1 C10 NO +HGT ring-1 C23 NO +HGT ring-1 C25 NO +HGT ring-1 C2 NO +HGT ring-1 O1 NO +HGT ring-1 C24 NO loop_ -_chem_comp_plane_atom.comp_id -_chem_comp_plane_atom.plane_id -_chem_comp_plane_atom.atom_id -_chem_comp_plane_atom.dist_esd -HGT plan-1 N2 0.020 -HGT plan-1 C25 0.020 -HGT plan-1 HN21 0.020 -HGT plan-1 HN22 0.020 -HGT plan-2 N1 0.020 -HGT plan-2 C24 0.020 -HGT plan-2 C22 0.020 -HGT plan-2 HN1 0.020 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HGT acedrg 311 'dictionary generator' +HGT 'acedrg_database' 12 'data source' +HGT rdkit 2019.09.1 'Chemoinformatics tool' +HGT servalcat 0.4.93 'optimization tool' +HGT metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HIF.cif b/h/HIF.cif index be5e2de59..35fccc67e 100644 --- a/h/HIF.cif +++ b/h/HIF.cif @@ -7,96 +7,97 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HIF HIF 'FE(III)-(4-MESOPORPHYRINONE) ' NON-POLYMER 78 44 . +HIF HIF FE(III)-(4-MESOPORPHYRINONE) NON-POLYMER 77 43 . data_comp_HIF loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HIF O2D O OC -0.500 0.000 0.000 0.000 -HIF CGD C C 0.000 0.699 -0.269 1.002 -HIF O1D O OC -0.500 1.419 0.576 1.578 -HIF CBD C CH2 0.000 0.676 -1.681 1.561 -HIF HBD1 H H 0.000 0.311 -1.621 2.588 -HIF HBD2 H H 0.000 1.704 -2.049 1.562 -HIF CAD C CH2 0.000 -0.206 -2.635 0.761 -HIF HAD1 H H 0.000 0.179 -2.703 -0.258 -HIF HAD2 H H 0.000 -1.224 -2.241 0.738 -HIF C3D C CR5 0.000 -0.209 -4.028 1.403 -HIF C4D C CR5 0.000 0.776 -5.086 1.207 -HIF CHA C C1 0.000 1.947 -4.951 0.473 -HIF HHA H H 0.000 2.181 -3.976 0.079 -HIF C2D C CR5 0.000 -1.161 -4.540 2.241 -HIF CMD C CH3 0.000 -2.442 -3.861 2.714 -HIF HMD3 H H 0.000 -3.284 -4.410 2.377 -HIF HMD2 H H 0.000 -2.454 -3.819 3.774 -HIF HMD1 H H 0.000 -2.489 -2.875 2.325 -HIF C1D C CR5 0.000 -0.771 -5.901 2.584 -HIF ND N NR5 0.000 0.377 -6.250 1.870 -HIF CHD C C1 0.000 -1.463 -6.740 3.468 -HIF HHD H H 0.000 -2.274 -6.326 4.043 -HIF C4C C CR5 0.000 -1.146 -8.085 3.634 -HIF NC N NR5 0.000 -0.185 -8.819 2.937 -HIF FE FE FE 0.000 1.186 -8.076 1.698 -HIF C3C C CR5 0.000 -2.097 -8.894 4.559 -HIF OMC O O 0.000 -2.927 -8.553 5.294 -HIF C2C C CT 0.000 -1.728 -10.338 4.038 -HIF CIF C CH3 0.000 -1.509 -11.334 5.347 -HIF HIF3 H H 0.000 -1.181 -12.305 5.040 -HIF HIF2 H H 0.000 -0.773 -10.936 6.014 -HIF HIF1 H H 0.000 -2.419 -11.453 5.896 -HIF CAC C CH2 0.000 -2.834 -10.819 3.230 -HIF HAC1 H H 0.000 -3.702 -10.716 3.884 -HIF HAC2 H H 0.000 -2.612 -11.879 3.085 -HIF CBC C CH3 0.000 -3.122 -10.188 1.918 -HIF HBC3 H H 0.000 -3.335 -9.164 2.066 -HIF HBC2 H H 0.000 -2.278 -10.292 1.291 -HIF HBC1 H H 0.000 -3.956 -10.667 1.479 -HIF C1C C CR5 0.000 -0.394 -10.166 3.239 -HIF CHC C C1 0.000 0.411 -11.226 2.852 -HIF HHC H H 0.000 0.122 -12.216 3.160 -HIF C4B C CR5 0.000 1.567 -11.093 2.094 -HIF NB N NR5 0.000 2.056 -9.877 1.587 -HIF C3B C CR5 0.000 2.464 -12.192 1.748 -HIF CAB C CH2 0.000 2.289 -13.545 2.064 -HIF HAB1 H H 0.000 1.380 -13.531 2.668 -HIF HAB2 H H 0.000 3.148 -13.750 2.706 -HIF CBB C CH3 0.000 2.182 -14.588 1.042 -HIF HBB3 H H 0.000 1.350 -14.380 0.427 -HIF HBB2 H H 0.000 3.066 -14.594 0.466 -HIF HBB1 H H 0.000 2.055 -15.521 1.519 -HIF C2B C CR5 0.000 3.500 -11.637 1.049 -HIF CMB C CH3 0.000 4.712 -12.365 0.480 -HIF HMB3 H H 0.000 4.760 -12.214 -0.569 -HIF HMB2 H H 0.000 5.597 -11.990 0.927 -HIF HMB1 H H 0.000 4.632 -13.403 0.680 -HIF C1B C CR5 0.000 3.263 -10.204 0.967 -HIF CHB C C1 0.000 4.111 -9.320 0.310 -HIF HHB H H 0.000 5.038 -9.703 -0.083 -HIF C4A C CR5 0.000 3.830 -7.971 0.133 -HIF NA N NR5 0.000 2.690 -7.313 0.609 -HIF C3A C CR5 0.000 4.692 -7.045 -0.568 -HIF CMA C CH3 0.000 5.999 -7.374 -1.283 -HIF HMA3 H H 0.000 6.691 -7.785 -0.592 -HIF HMA2 H H 0.000 5.817 -8.078 -2.055 -HIF HMA1 H H 0.000 6.408 -6.491 -1.704 -HIF C2A C CR5 0.000 4.091 -5.829 -0.507 -HIF C1A C CR5 0.000 2.845 -5.990 0.210 -HIF CAA C CH2 0.000 4.624 -4.521 -1.082 -HIF HAA1 H H 0.000 3.793 -4.022 -1.585 -HIF HAA2 H H 0.000 5.393 -4.774 -1.815 -HIF CBA C CH2 0.000 5.211 -3.594 -0.028 -HIF HBA1 H H 0.000 6.086 -4.084 0.405 -HIF HBA2 H H 0.000 4.458 -3.443 0.749 -HIF CGA C C 0.000 5.614 -2.257 -0.608 -HIF O1A O OC -0.500 6.390 -2.252 -1.590 -HIF O2A O OC -0.500 5.157 -1.216 -0.088 +HIF FE FE FE FE 2.00 28.162 92.537 52.275 +HIF NA NA N NRD5 1 29.238 94.233 51.652 +HIF NB NB N NRD5 -1 29.394 92.390 53.983 +HIF NC NC N NRD5 1 27.168 90.771 52.834 +HIF ND ND N NRD5 -1 27.008 92.624 50.474 +HIF C1A C1A C CR5 0 29.017 94.953 50.521 +HIF CHA CHA C C1 0 28.064 94.604 49.544 +HIF C4D C4D C CR5 0 27.151 93.537 49.484 +HIF C1B C1B C CR5 0 30.377 93.254 54.347 +HIF CHB CHB C C1 0 30.708 94.392 53.587 +HIF C4A C4A C CR5 0 30.216 94.866 52.354 +HIF C1C C1C C CR5 0 27.398 90.034 53.913 +HIF CHC CHC C C1 0 28.403 90.316 54.864 +HIF C4B C4B C CR5 0 29.342 91.412 54.922 +HIF C1D C1D C CR5 0 26.037 91.754 50.087 +HIF CHD CHD C C1 0 25.635 90.657 50.897 +HIF C4C C4C C CR5 0 26.144 90.221 52.110 +HIF C2A C2A C CR5 0 29.863 96.047 50.516 +HIF CAA CAA C CH2 0 29.933 97.112 49.450 +HIF C3A C3A C CR5 0 30.611 95.988 51.660 +HIF CMA CMA C CH3 0 31.660 96.991 52.070 +HIF CBA CBA C CH2 0 28.957 98.266 49.664 +HIF CGA CGA C C 0 28.760 99.165 48.447 +HIF O1A O1A O O 0 29.599 100.068 48.243 +HIF O2A O2A O OC -1 27.770 98.953 47.716 +HIF C2B C2B C CR5 0 30.947 92.815 55.523 +HIF CMB CMB C CH3 0 32.080 93.459 56.281 +HIF C3B C3B C CR5 0 30.300 91.665 55.884 +HIF CAB CAB C CH2 0 30.578 90.815 57.099 +HIF CBB CBB C CH3 0 31.568 89.693 56.815 +HIF C2C C2C C CT 0 26.459 88.834 54.026 +HIF CAC CAC C CH2 0 27.133 87.433 53.977 +HIF CBC CBC C CH3 0 28.135 87.167 52.861 +HIF CIF CIF C CH3 0 25.517 88.954 55.242 +HIF C3C C3C C CR5 0 25.614 89.066 52.776 +HIF OMC OMC O O 0 24.682 88.368 52.418 +HIF C2D C2D C CR5 0 25.582 92.110 48.842 +HIF CMD CMD C CH3 0 24.520 91.410 48.033 +HIF C3D C3D C CR5 0 26.279 93.223 48.457 +HIF CAD CAD C CH2 0 26.119 93.978 47.162 +HIF CBD CBD C CH2 0 25.116 95.127 47.225 +HIF CGD CGD C C 0 24.984 95.922 45.929 +HIF O1D O1D O O 0 25.616 96.995 45.832 +HIF O2D O2D O OC -1 24.251 95.458 45.030 +HIF HHA HHA H H 0 28.020 95.194 48.806 +HIF HHB HHB H H 0 31.370 94.940 53.979 +HIF HHC HHC H H 0 28.487 89.694 55.568 +HIF HHD HHD H H 0 24.906 90.137 50.580 +HIF HAA1 HAA1 H H 0 29.753 96.709 48.573 +HIF HAA2 HAA2 H H 0 30.844 97.475 49.398 +HIF HMA1 HMA1 H H 0 32.184 97.259 51.298 +HIF HMA2 HMA2 H H 0 32.259 96.602 52.725 +HIF HMA3 HMA3 H H 0 31.230 97.772 52.453 +HIF HBA1 HBA1 H H 0 29.280 98.818 50.412 +HIF HBA2 HBA2 H H 0 28.082 97.896 49.925 +HIF HMB1 HMB1 H H 0 31.904 93.424 57.235 +HIF HMB2 HMB2 H H 0 32.175 94.388 56.020 +HIF HMB3 HMB3 H H 0 32.908 92.988 56.091 +HIF HAB1 HAB1 H H 0 29.735 90.420 57.418 +HIF HAB2 HAB2 H H 0 30.930 91.376 57.827 +HIF HBB1 HBB1 H H 0 31.716 89.175 57.628 +HIF HBB2 HBB2 H H 0 32.414 90.073 56.515 +HIF HBB3 HBB3 H H 0 31.210 89.110 56.121 +HIF HAC1 HAC1 H H 0 26.427 86.755 53.910 +HIF HAC2 HAC2 H H 0 27.592 87.282 54.830 +HIF HBC1 HBC1 H H 0 28.470 86.253 52.936 +HIF HBC2 HBC2 H H 0 28.884 87.788 52.935 +HIF HBC3 HBC3 H H 0 27.703 87.279 51.994 +HIF HIF1 HIF1 H H 0 26.023 88.826 56.062 +HIF HIF2 HIF2 H H 0 24.820 88.279 55.184 +HIF HIF3 HIF3 H H 0 25.111 89.835 55.250 +HIF HMD1 HMD1 H H 0 23.988 92.061 47.548 +HIF HMD2 HMD2 H H 0 23.934 90.906 48.618 +HIF HMD3 HMD3 H H 0 24.940 90.804 47.401 +HIF HAD1 HAD1 H H 0 25.843 93.360 46.450 +HIF HAD2 HAD2 H H 0 26.990 94.338 46.886 +HIF HBD1 HBD1 H H 0 25.386 95.743 47.945 +HIF HBD2 HBD2 H H 0 24.232 94.763 47.462 loop_ _chem_comp_tree.comp_id @@ -104,187 +105,270 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HIF O2D n/a CGD START -HIF CGD O2D CBD . -HIF O1D CGD . . -HIF CBD CGD CAD . -HIF HBD1 CBD . . -HIF HBD2 CBD . . -HIF CAD CBD C3D . -HIF HAD1 CAD . . -HIF HAD2 CAD . . -HIF C3D CAD C2D . -HIF C4D C3D CHA . -HIF CHA C4D HHA . -HIF HHA CHA . . -HIF C2D C3D C1D . -HIF CMD C2D HMD1 . -HIF HMD3 CMD . . -HIF HMD2 CMD . . -HIF HMD1 CMD . . -HIF C1D C2D CHD . -HIF ND C1D . . -HIF CHD C1D C4C . -HIF HHD CHD . . -HIF C4C CHD C3C . -HIF NC C4C FE . -HIF FE NC . . -HIF C3C C4C C2C . -HIF OMC C3C . . -HIF C2C C3C C1C . -HIF CIF C2C HIF1 . -HIF HIF3 CIF . . -HIF HIF2 CIF . . -HIF HIF1 CIF . . -HIF CAC C2C CBC . -HIF HAC1 CAC . . -HIF HAC2 CAC . . -HIF CBC CAC HBC1 . -HIF HBC3 CBC . . -HIF HBC2 CBC . . -HIF HBC1 CBC . . -HIF C1C C2C CHC . -HIF CHC C1C C4B . -HIF HHC CHC . . -HIF C4B CHC C3B . -HIF NB C4B . . -HIF C3B C4B C2B . -HIF CAB C3B CBB . -HIF HAB1 CAB . . -HIF HAB2 CAB . . -HIF CBB CAB HBB1 . -HIF HBB3 CBB . . -HIF HBB2 CBB . . -HIF HBB1 CBB . . -HIF C2B C3B C1B . -HIF CMB C2B HMB1 . -HIF HMB3 CMB . . -HIF HMB2 CMB . . -HIF HMB1 CMB . . -HIF C1B C2B CHB . -HIF CHB C1B C4A . -HIF HHB CHB . . -HIF C4A CHB C3A . -HIF NA C4A . . -HIF C3A C4A C2A . -HIF CMA C3A HMA1 . -HIF HMA3 CMA . . -HIF HMA2 CMA . . -HIF HMA1 CMA . . -HIF C2A C3A CAA . -HIF C1A C2A . . -HIF CAA C2A CBA . -HIF HAA1 CAA . . -HIF HAA2 CAA . . -HIF CBA CAA CGA . -HIF HBA1 CBA . . -HIF HBA2 CBA . . -HIF CGA CBA O2A . -HIF O1A CGA . . -HIF O2A CGA . END -HIF FE NA . ADD -HIF FE NB . ADD -HIF FE ND . ADD -HIF NA C1A . ADD -HIF NB C1B . ADD -HIF NC C1C . ADD -HIF ND C4D . ADD -HIF C1A CHA . ADD +HIF O2D n/a CGD START +HIF CGD O2D CBD . +HIF O1D CGD . . +HIF CBD CGD CAD . +HIF HBD1 CBD . . +HIF HBD2 CBD . . +HIF CAD CBD C3D . +HIF HAD1 CAD . . +HIF HAD2 CAD . . +HIF C3D CAD C2D . +HIF C4D C3D CHA . +HIF CHA C4D HHA . +HIF HHA CHA . . +HIF C2D C3D C1D . +HIF CMD C2D HMD1 . +HIF HMD3 CMD . . +HIF HMD2 CMD . . +HIF HMD1 CMD . . +HIF C1D C2D CHD . +HIF ND C1D . . +HIF CHD C1D C4C . +HIF HHD CHD . . +HIF C4C CHD C3C . +HIF NC C4C FE . +HIF FE NC . . +HIF C3C C4C C2C . +HIF OMC C3C . . +HIF C2C C3C C1C . +HIF CIF C2C HIF1 . +HIF HIF3 CIF . . +HIF HIF2 CIF . . +HIF HIF1 CIF . . +HIF CAC C2C CBC . +HIF HAC1 CAC . . +HIF HAC2 CAC . . +HIF CBC CAC HBC1 . +HIF HBC3 CBC . . +HIF HBC2 CBC . . +HIF HBC1 CBC . . +HIF C1C C2C CHC . +HIF CHC C1C C4B . +HIF HHC CHC . . +HIF C4B CHC C3B . +HIF NB C4B . . +HIF C3B C4B C2B . +HIF CAB C3B CBB . +HIF HAB1 CAB . . +HIF HAB2 CAB . . +HIF CBB CAB HBB1 . +HIF HBB3 CBB . . +HIF HBB2 CBB . . +HIF HBB1 CBB . . +HIF C2B C3B C1B . +HIF CMB C2B HMB1 . +HIF HMB3 CMB . . +HIF HMB2 CMB . . +HIF HMB1 CMB . . +HIF C1B C2B CHB . +HIF CHB C1B C4A . +HIF HHB CHB . . +HIF C4A CHB C3A . +HIF NA C4A . . +HIF C3A C4A C2A . +HIF CMA C3A HMA1 . +HIF HMA3 CMA . . +HIF HMA2 CMA . . +HIF HMA1 CMA . . +HIF C2A C3A CAA . +HIF C1A C2A . . +HIF CAA C2A CBA . +HIF HAA1 CAA . . +HIF HAA2 CAA . . +HIF CBA CAA CGA . +HIF HBA1 CBA . . +HIF HBA2 CBA . . +HIF CGA CBA O2A . +HIF O1A CGA . . +HIF O2A CGA . END +HIF FE NA . ADD +HIF FE NB . ADD +HIF FE ND . ADD +HIF NA C1A . ADD +HIF NB C1B . ADD +HIF NC C1C . ADD +HIF ND C4D . ADD +HIF C1A CHA . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HIF NA N[5a](C[5a]C[5a]C)2{2|C<4>} +HIF NB N[5a](C[5a]C[5a]C)2{2|C<4>} +HIF NC N[5](C[5]C[5]C)2{1|O<1>,2|C<4>} +HIF ND N[5a](C[5a]C[5a]C)2{2|C<4>} +HIF C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HIF CHA C(C[5a]C[5a]N[5a])2(H) +HIF C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HIF C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HIF CHB C(C[5a]C[5a]N[5a])2(H) +HIF C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HIF C1C C[5](C[5]C[5]CC)(N[5]C[5])(CC[5a]H){1|C<3>,1|O<1>} +HIF CHC C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +HIF C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +HIF C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +HIF CHD C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +HIF C4C C[5](C[5]C[5]O)(N[5]C[5])(CC[5a]H){1|C<3>,2|C<4>} +HIF C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HIF CAA C(C[5a]C[5a]2)(CCHH)(H)2 +HIF C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HIF CMA C(C[5a]C[5a]2)(H)3 +HIF CBA C(CC[5a]HH)(COO)(H)2 +HIF CGA C(CCHH)(O)2 +HIF O1A O(CCO) +HIF O2A O(CCO) +HIF C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HIF CMB C(C[5a]C[5a]2)(H)3 +HIF C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HIF CAB C(C[5a]C[5a]2)(CH3)(H)2 +HIF CBB C(CC[5a]HH)(H)3 +HIF C2C C[5](C[5]C[5]O)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +HIF CAC C(C[5]C[5]2C)(CH3)(H)2 +HIF CBC C(CC[5]HH)(H)3 +HIF CIF C(C[5]C[5]2C)(H)3 +HIF C3C C[5](C[5]C[5]CC)(C[5]N[5]C)(O){1|C<3>} +HIF OMC O(C[5]C[5]2) +HIF C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HIF CMD C(C[5a]C[5a]2)(H)3 +HIF C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HIF CAD C(C[5a]C[5a]2)(CCHH)(H)2 +HIF CBD C(CC[5a]HH)(COO)(H)2 +HIF CGD C(CCHH)(O)2 +HIF O1D O(CCO) +HIF O2D O(CCO) +HIF HHA H(CC[5a]2) +HIF HHB H(CC[5a]2) +HIF HHC H(CC[5a]C[5]) +HIF HHD H(CC[5a]C[5]) +HIF HAA1 H(CC[5a]CH) +HIF HAA2 H(CC[5a]CH) +HIF HMA1 H(CC[5a]HH) +HIF HMA2 H(CC[5a]HH) +HIF HMA3 H(CC[5a]HH) +HIF HBA1 H(CCCH) +HIF HBA2 H(CCCH) +HIF HMB1 H(CC[5a]HH) +HIF HMB2 H(CC[5a]HH) +HIF HMB3 H(CC[5a]HH) +HIF HAB1 H(CC[5a]CH) +HIF HAB2 H(CC[5a]CH) +HIF HBB1 H(CCHH) +HIF HBB2 H(CCHH) +HIF HBB3 H(CCHH) +HIF HAC1 H(CC[5]CH) +HIF HAC2 H(CC[5]CH) +HIF HBC1 H(CCHH) +HIF HBC2 H(CCHH) +HIF HBC3 H(CCHH) +HIF HIF1 H(CC[5]HH) +HIF HIF2 H(CC[5]HH) +HIF HIF3 H(CC[5]HH) +HIF HMD1 H(CC[5a]HH) +HIF HMD2 H(CC[5a]HH) +HIF HMD3 H(CC[5a]HH) +HIF HAD1 H(CC[5a]CH) +HIF HAD2 H(CC[5a]CH) +HIF HBD1 H(CCCH) +HIF HBD2 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HIF FE NA single 2.090 0.020 2.090 0.020 -HIF FE NB single 2.090 0.020 2.090 0.020 -HIF FE NC single 2.090 0.020 2.090 0.020 -HIF FE ND single 2.090 0.020 2.090 0.020 -HIF NA C1A double 1.337 0.020 1.337 0.020 -HIF NA C4A single 1.337 0.020 1.337 0.020 -HIF NB C1B single 1.337 0.020 1.337 0.020 -HIF NB C4B single 1.337 0.020 1.337 0.020 -HIF NC C1C single 1.337 0.020 1.337 0.020 -HIF NC C4C double 1.337 0.020 1.337 0.020 -HIF ND C4D single 1.337 0.020 1.337 0.020 -HIF ND C1D single 1.337 0.020 1.337 0.020 -HIF C1A CHA single 1.483 0.020 1.483 0.020 -HIF C1A C2A single 1.490 0.020 1.490 0.020 -HIF CHA C4D double 1.483 0.020 1.483 0.020 -HIF HHA CHA single 1.082 0.013 0.975 0.010 -HIF C4D C3D single 1.490 0.020 1.490 0.020 -HIF CHB C1B single 1.483 0.020 1.483 0.020 -HIF C1B C2B double 1.490 0.020 1.490 0.020 -HIF C4A CHB double 1.483 0.020 1.483 0.020 -HIF HHB CHB single 1.082 0.013 0.975 0.010 -HIF C3A C4A single 1.490 0.020 1.490 0.020 -HIF CHC C1C double 1.483 0.020 1.483 0.020 -HIF C1C C2C single 1.500 0.020 1.500 0.020 -HIF C4B CHC single 1.483 0.020 1.483 0.020 -HIF HHC CHC single 1.082 0.013 0.975 0.010 -HIF C3B C4B double 1.490 0.020 1.490 0.020 -HIF CHD C1D double 1.483 0.020 1.483 0.020 -HIF C1D C2D single 1.490 0.020 1.490 0.020 -HIF C4C CHD single 1.483 0.020 1.483 0.020 -HIF HHD CHD single 1.082 0.013 0.975 0.010 -HIF C3C C4C single 1.490 0.020 1.490 0.020 -HIF CAA C2A single 1.510 0.020 1.510 0.020 -HIF C2A C3A double 1.490 0.020 1.490 0.020 -HIF CBA CAA single 1.524 0.020 1.524 0.020 -HIF HAA1 CAA single 1.089 0.010 0.989 0.005 -HIF HAA2 CAA single 1.089 0.010 0.989 0.005 -HIF CMA C3A single 1.506 0.020 1.506 0.020 -HIF HMA1 CMA single 1.089 0.010 0.989 0.005 -HIF HMA2 CMA single 1.089 0.010 0.989 0.005 -HIF HMA3 CMA single 1.089 0.010 0.989 0.005 -HIF CGA CBA single 1.510 0.020 1.510 0.020 -HIF HBA1 CBA single 1.089 0.010 0.989 0.005 -HIF HBA2 CBA single 1.089 0.010 0.989 0.005 -HIF O1A CGA deloc 1.250 0.020 1.250 0.020 -HIF O2A CGA deloc 1.250 0.020 1.250 0.020 -HIF CMB C2B single 1.506 0.020 1.506 0.020 -HIF C2B C3B single 1.490 0.020 1.490 0.020 -HIF HMB1 CMB single 1.089 0.010 0.989 0.005 -HIF HMB2 CMB single 1.089 0.010 0.989 0.005 -HIF HMB3 CMB single 1.089 0.010 0.989 0.005 -HIF CAB C3B single 1.510 0.020 1.510 0.020 -HIF CBB CAB single 1.513 0.020 1.513 0.020 -HIF HAB1 CAB single 1.089 0.010 0.989 0.005 -HIF HAB2 CAB single 1.089 0.010 0.989 0.005 -HIF HBB1 CBB single 1.089 0.010 0.989 0.005 -HIF HBB2 CBB single 1.089 0.010 0.989 0.005 -HIF HBB3 CBB single 1.089 0.010 0.989 0.005 -HIF CAC C2C single 1.524 0.020 1.524 0.020 -HIF CIF C2C single 1.524 0.020 1.524 0.020 -HIF C2C C3C single 1.500 0.020 1.500 0.020 -HIF CBC CAC single 1.513 0.020 1.513 0.020 -HIF HAC1 CAC single 1.089 0.010 0.989 0.005 -HIF HAC2 CAC single 1.089 0.010 0.989 0.005 -HIF HBC1 CBC single 1.089 0.010 0.989 0.005 -HIF HBC2 CBC single 1.089 0.010 0.989 0.005 -HIF HBC3 CBC single 1.089 0.010 0.989 0.005 -HIF HIF1 CIF single 1.089 0.010 0.989 0.005 -HIF HIF2 CIF single 1.089 0.010 0.989 0.005 -HIF HIF3 CIF single 1.089 0.010 0.989 0.005 -HIF OMC C3C double 1.285 0.020 1.285 0.020 -HIF CMD C2D single 1.506 0.020 1.506 0.020 -HIF C2D C3D double 1.490 0.020 1.490 0.020 -HIF HMD1 CMD single 1.089 0.010 0.989 0.005 -HIF HMD2 CMD single 1.089 0.010 0.989 0.005 -HIF HMD3 CMD single 1.089 0.010 0.989 0.005 -HIF C3D CAD single 1.510 0.020 1.510 0.020 -HIF CAD CBD single 1.524 0.020 1.524 0.020 -HIF HAD1 CAD single 1.089 0.010 0.989 0.005 -HIF HAD2 CAD single 1.089 0.010 0.989 0.005 -HIF CBD CGD single 1.510 0.020 1.510 0.020 -HIF HBD1 CBD single 1.089 0.010 0.989 0.005 -HIF HBD2 CBD single 1.089 0.010 0.989 0.005 -HIF O1D CGD deloc 1.250 0.020 1.250 0.020 -HIF CGD O2D deloc 1.250 0.020 1.250 0.020 +HIF FE NA SINGLE n 2.04 0.09 2.04 0.09 +HIF FE NB SINGLE n 2.04 0.09 2.04 0.09 +HIF FE NC SINGLE n 2.04 0.09 2.04 0.09 +HIF FE ND SINGLE n 2.04 0.09 2.04 0.09 +HIF NA C1A DOUBLE y 1.350 0.0200 1.350 0.0200 +HIF NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +HIF NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +HIF NB C4B SINGLE y 1.350 0.0200 1.350 0.0200 +HIF NC C1C SINGLE n 1.316 0.0193 1.316 0.0193 +HIF NC C4C DOUBLE n 1.367 0.0100 1.367 0.0100 +HIF ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +HIF ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +HIF C1A CHA SINGLE n 1.393 0.0200 1.393 0.0200 +HIF C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +HIF CHA C4D DOUBLE n 1.393 0.0200 1.393 0.0200 +HIF C4D C3D SINGLE y 1.374 0.0147 1.374 0.0147 +HIF C1B CHB SINGLE n 1.393 0.0200 1.393 0.0200 +HIF C1B C2B DOUBLE y 1.361 0.0165 1.361 0.0165 +HIF CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +HIF C4A C3A SINGLE y 1.361 0.0165 1.361 0.0165 +HIF C1C CHC DOUBLE n 1.400 0.0200 1.400 0.0200 +HIF C1C C2C SINGLE n 1.520 0.0109 1.520 0.0109 +HIF CHC C4B SINGLE n 1.435 0.0190 1.435 0.0190 +HIF C4B C3B DOUBLE y 1.374 0.0147 1.374 0.0147 +HIF C1D CHD DOUBLE n 1.411 0.0200 1.411 0.0200 +HIF C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +HIF CHD C4C SINGLE n 1.384 0.0100 1.384 0.0100 +HIF C4C C3C SINGLE n 1.425 0.0200 1.425 0.0200 +HIF C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +HIF C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +HIF CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +HIF C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +HIF CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +HIF CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +HIF CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +HIF C2B CMB SINGLE n 1.501 0.0106 1.501 0.0106 +HIF C2B C3B SINGLE y 1.361 0.0149 1.361 0.0149 +HIF C3B CAB SINGLE n 1.502 0.0103 1.502 0.0103 +HIF CAB CBB SINGLE n 1.522 0.0170 1.522 0.0170 +HIF C2C CAC SINGLE n 1.544 0.0103 1.544 0.0103 +HIF C2C CIF SINGLE n 1.535 0.0113 1.535 0.0113 +HIF C2C C3C SINGLE n 1.525 0.0178 1.525 0.0178 +HIF CAC CBC SINGLE n 1.515 0.0140 1.515 0.0140 +HIF C3C OMC DOUBLE n 1.215 0.0101 1.215 0.0101 +HIF C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +HIF C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +HIF C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +HIF CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +HIF CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +HIF CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +HIF CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +HIF CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +HIF CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +HIF CHC HHC SINGLE n 1.085 0.0150 0.944 0.0100 +HIF CHD HHD SINGLE n 1.085 0.0150 0.953 0.0193 +HIF CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +HIF CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +HIF CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +HIF CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +HIF CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +HIF CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +HIF CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +HIF CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +HIF CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +HIF CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +HIF CAB HAB1 SINGLE n 1.092 0.0100 0.985 0.0107 +HIF CAB HAB2 SINGLE n 1.092 0.0100 0.985 0.0107 +HIF CBB HBB1 SINGLE n 1.092 0.0100 0.975 0.0134 +HIF CBB HBB2 SINGLE n 1.092 0.0100 0.975 0.0134 +HIF CBB HBB3 SINGLE n 1.092 0.0100 0.975 0.0134 +HIF CAC HAC1 SINGLE n 1.092 0.0100 0.980 0.0141 +HIF CAC HAC2 SINGLE n 1.092 0.0100 0.980 0.0141 +HIF CBC HBC1 SINGLE n 1.092 0.0100 0.976 0.0140 +HIF CBC HBC2 SINGLE n 1.092 0.0100 0.976 0.0140 +HIF CBC HBC3 SINGLE n 1.092 0.0100 0.976 0.0140 +HIF CIF HIF1 SINGLE n 1.092 0.0100 0.971 0.0172 +HIF CIF HIF2 SINGLE n 1.092 0.0100 0.971 0.0172 +HIF CIF HIF3 SINGLE n 1.092 0.0100 0.971 0.0172 +HIF CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +HIF CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +HIF CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +HIF CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +HIF CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +HIF CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +HIF CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -293,165 +377,165 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HIF O2D CGD O1D 123.000 3.000 -HIF O2D CGD CBD 118.500 3.000 -HIF O1D CGD CBD 118.500 3.000 -HIF CGD CBD HBD1 109.470 3.000 -HIF CGD CBD HBD2 109.470 3.000 -HIF CGD CBD CAD 109.470 3.000 -HIF HBD1 CBD HBD2 107.900 3.000 -HIF HBD1 CBD CAD 109.470 3.000 -HIF HBD2 CBD CAD 109.470 3.000 -HIF CBD CAD HAD1 109.470 3.000 -HIF CBD CAD HAD2 109.470 3.000 -HIF CBD CAD C3D 109.470 3.000 -HIF HAD1 CAD HAD2 107.900 3.000 -HIF HAD1 CAD C3D 109.470 3.000 -HIF HAD2 CAD C3D 109.470 3.000 -HIF CAD C3D C4D 126.000 3.000 -HIF CAD C3D C2D 126.000 3.000 -HIF C4D C3D C2D 108.000 3.000 -HIF C3D C4D CHA 117.000 3.000 -HIF C3D C4D ND 108.000 3.000 -HIF CHA C4D ND 108.000 3.000 -HIF C4D CHA HHA 120.000 3.000 -HIF C4D CHA C1A 120.000 3.000 -HIF HHA CHA C1A 120.000 3.000 -HIF C3D C2D CMD 126.000 3.000 -HIF C3D C2D C1D 108.000 3.000 -HIF CMD C2D C1D 126.000 3.000 -HIF C2D CMD HMD3 109.470 3.000 -HIF C2D CMD HMD2 109.470 3.000 -HIF C2D CMD HMD1 109.470 3.000 -HIF HMD3 CMD HMD2 109.470 3.000 -HIF HMD3 CMD HMD1 109.470 3.000 -HIF HMD2 CMD HMD1 109.470 3.000 -HIF C2D C1D ND 108.000 3.000 -HIF C2D C1D CHD 117.000 3.000 -HIF ND C1D CHD 108.000 3.000 -HIF C1D ND FE 126.000 3.000 -HIF C1D ND C4D 108.000 3.000 -HIF FE ND C4D 126.000 3.000 -HIF C1D CHD HHD 120.000 3.000 -HIF C1D CHD C4C 120.000 3.000 -HIF HHD CHD C4C 120.000 3.000 -HIF CHD C4C NC 108.000 3.000 -HIF CHD C4C C3C 117.000 3.000 -HIF NC C4C C3C 108.000 3.000 -HIF C4C NC FE 126.000 3.000 -HIF C4C NC C1C 108.000 3.000 -HIF FE NC C1C 126.000 3.000 -HIF NC FE NA 180.000 3.000 -HIF NC FE NB 90.000 3.000 -HIF NC FE ND 90.000 3.000 -HIF NA FE NB 90.000 3.000 -HIF NA FE ND 90.000 3.000 -HIF NB FE ND 180.000 3.000 -HIF C4C C3C OMC 108.000 3.000 -HIF C4C C3C C2C 126.000 3.000 -HIF OMC C3C C2C 108.000 3.000 -HIF C3C C2C CIF 109.470 3.000 -HIF C3C C2C CAC 109.470 3.000 -HIF C3C C2C C1C 109.500 3.000 -HIF CIF C2C CAC 111.000 3.000 -HIF CIF C2C C1C 109.470 3.000 -HIF CAC C2C C1C 109.470 3.000 -HIF C2C CIF HIF3 109.470 3.000 -HIF C2C CIF HIF2 109.470 3.000 -HIF C2C CIF HIF1 109.470 3.000 -HIF HIF3 CIF HIF2 109.470 3.000 -HIF HIF3 CIF HIF1 109.470 3.000 -HIF HIF2 CIF HIF1 109.470 3.000 -HIF C2C CAC HAC1 109.470 3.000 -HIF C2C CAC HAC2 109.470 3.000 -HIF C2C CAC CBC 111.000 3.000 -HIF HAC1 CAC HAC2 107.900 3.000 -HIF HAC1 CAC CBC 109.470 3.000 -HIF HAC2 CAC CBC 109.470 3.000 -HIF CAC CBC HBC3 109.470 3.000 -HIF CAC CBC HBC2 109.470 3.000 -HIF CAC CBC HBC1 109.470 3.000 -HIF HBC3 CBC HBC2 109.470 3.000 -HIF HBC3 CBC HBC1 109.470 3.000 -HIF HBC2 CBC HBC1 109.470 3.000 -HIF C2C C1C CHC 108.000 3.000 -HIF C2C C1C NC 108.000 3.000 -HIF CHC C1C NC 108.000 3.000 -HIF C1C CHC HHC 120.000 3.000 -HIF C1C CHC C4B 120.000 3.000 -HIF HHC CHC C4B 120.000 3.000 -HIF CHC C4B NB 108.000 3.000 -HIF CHC C4B C3B 117.000 3.000 -HIF NB C4B C3B 108.000 3.000 -HIF C4B NB FE 126.000 3.000 -HIF C4B NB C1B 108.000 3.000 -HIF FE NB C1B 126.000 3.000 -HIF C4B C3B CAB 126.000 3.000 -HIF C4B C3B C2B 108.000 3.000 -HIF CAB C3B C2B 126.000 3.000 -HIF C3B CAB HAB1 109.470 3.000 -HIF C3B CAB HAB2 109.470 3.000 -HIF C3B CAB CBB 109.470 3.000 -HIF HAB1 CAB HAB2 107.900 3.000 -HIF HAB1 CAB CBB 109.470 3.000 -HIF HAB2 CAB CBB 109.470 3.000 -HIF CAB CBB HBB3 109.470 3.000 -HIF CAB CBB HBB2 109.470 3.000 -HIF CAB CBB HBB1 109.470 3.000 -HIF HBB3 CBB HBB2 109.470 3.000 -HIF HBB3 CBB HBB1 109.470 3.000 -HIF HBB2 CBB HBB1 109.470 3.000 -HIF C3B C2B CMB 126.000 3.000 -HIF C3B C2B C1B 108.000 3.000 -HIF CMB C2B C1B 126.000 3.000 -HIF C2B CMB HMB3 109.470 3.000 -HIF C2B CMB HMB2 109.470 3.000 -HIF C2B CMB HMB1 109.470 3.000 -HIF HMB3 CMB HMB2 109.470 3.000 -HIF HMB3 CMB HMB1 109.470 3.000 -HIF HMB2 CMB HMB1 109.470 3.000 -HIF C2B C1B CHB 117.000 3.000 -HIF C2B C1B NB 108.000 3.000 -HIF CHB C1B NB 108.000 3.000 -HIF C1B CHB HHB 120.000 3.000 -HIF C1B CHB C4A 120.000 3.000 -HIF HHB CHB C4A 120.000 3.000 -HIF CHB C4A NA 108.000 3.000 -HIF CHB C4A C3A 117.000 3.000 -HIF NA C4A C3A 108.000 3.000 -HIF C4A NA FE 126.000 3.000 -HIF C4A NA C1A 108.000 3.000 -HIF FE NA C1A 126.000 3.000 -HIF C4A C3A CMA 126.000 3.000 -HIF C4A C3A C2A 108.000 3.000 -HIF CMA C3A C2A 126.000 3.000 -HIF C3A CMA HMA3 109.470 3.000 -HIF C3A CMA HMA2 109.470 3.000 -HIF C3A CMA HMA1 109.470 3.000 -HIF HMA3 CMA HMA2 109.470 3.000 -HIF HMA3 CMA HMA1 109.470 3.000 -HIF HMA2 CMA HMA1 109.470 3.000 -HIF C3A C2A C1A 108.000 3.000 -HIF C3A C2A CAA 126.000 3.000 -HIF C1A C2A CAA 126.000 3.000 -HIF C2A C1A NA 108.000 3.000 -HIF C2A C1A CHA 117.000 3.000 -HIF NA C1A CHA 108.000 3.000 -HIF C2A CAA HAA1 109.470 3.000 -HIF C2A CAA HAA2 109.470 3.000 -HIF C2A CAA CBA 109.470 3.000 -HIF HAA1 CAA HAA2 107.900 3.000 -HIF HAA1 CAA CBA 109.470 3.000 -HIF HAA2 CAA CBA 109.470 3.000 -HIF CAA CBA HBA1 109.470 3.000 -HIF CAA CBA HBA2 109.470 3.000 -HIF CAA CBA CGA 109.470 3.000 -HIF HBA1 CBA HBA2 107.900 3.000 -HIF HBA1 CBA CGA 109.470 3.000 -HIF HBA2 CBA CGA 109.470 3.000 -HIF CBA CGA O1A 118.500 3.000 -HIF CBA CGA O2A 118.500 3.000 -HIF O1A CGA O2A 123.000 3.000 +HIF FE NA C1A 127.3755 5.0 +HIF FE NA C4A 127.3755 5.0 +HIF FE NB C1B 127.3755 5.0 +HIF FE NB C4B 127.3755 5.0 +HIF FE NC C1C 126.8525 5.0 +HIF FE NC C4C 126.8525 5.0 +HIF FE ND C4D 127.3755 5.0 +HIF FE ND C1D 127.3755 5.0 +HIF C1A NA C4A 105.249 3.00 +HIF C1B NB C4B 105.249 3.00 +HIF C1C NC C4C 106.295 3.00 +HIF C4D ND C1D 105.249 3.00 +HIF NA C1A CHA 122.751 3.00 +HIF NA C1A C2A 108.743 1.50 +HIF CHA C1A C2A 128.506 3.00 +HIF C1A CHA C4D 124.237 3.00 +HIF C1A CHA HHA 117.882 3.00 +HIF C4D CHA HHA 117.882 3.00 +HIF ND C4D CHA 122.751 3.00 +HIF ND C4D C3D 108.743 1.50 +HIF CHA C4D C3D 128.506 3.00 +HIF NB C1B CHB 122.751 3.00 +HIF NB C1B C2B 108.743 1.50 +HIF CHB C1B C2B 128.506 3.00 +HIF C1B CHB C4A 124.237 3.00 +HIF C1B CHB HHB 117.882 3.00 +HIF C4A CHB HHB 117.882 3.00 +HIF NA C4A CHB 122.751 3.00 +HIF NA C4A C3A 108.743 1.50 +HIF CHB C4A C3A 128.506 3.00 +HIF NC C1C CHC 123.805 1.50 +HIF NC C1C C2C 112.653 1.50 +HIF CHC C1C C2C 123.542 3.00 +HIF C1C CHC C4B 126.159 3.00 +HIF C1C CHC HHC 116.964 1.50 +HIF C4B CHC HHC 116.878 3.00 +HIF NB C4B CHC 122.751 3.00 +HIF NB C4B C3B 108.743 1.50 +HIF CHC C4B C3B 128.506 3.00 +HIF ND C1D CHD 122.751 3.00 +HIF ND C1D C2D 108.743 1.50 +HIF CHD C1D C2D 128.506 3.00 +HIF C1D CHD C4C 128.448 1.50 +HIF C1D CHD HHD 116.610 3.00 +HIF C4C CHD HHD 114.942 3.00 +HIF NC C4C CHD 127.878 1.83 +HIF NC C4C C3C 110.526 1.50 +HIF CHD C4C C3C 121.595 1.50 +HIF C1A C2A CAA 125.377 3.00 +HIF C1A C2A C3A 108.632 3.00 +HIF CAA C2A C3A 125.990 1.50 +HIF C2A CAA CBA 113.932 3.00 +HIF C2A CAA HAA1 109.001 1.50 +HIF C2A CAA HAA2 109.001 1.50 +HIF CBA CAA HAA1 108.631 1.50 +HIF CBA CAA HAA2 108.631 1.50 +HIF HAA1 CAA HAA2 107.419 2.31 +HIF C4A C3A C2A 108.632 3.00 +HIF C4A C3A CMA 126.624 1.50 +HIF C2A C3A CMA 124.744 3.00 +HIF C3A CMA HMA1 109.572 1.50 +HIF C3A CMA HMA2 109.572 1.50 +HIF C3A CMA HMA3 109.572 1.50 +HIF HMA1 CMA HMA2 109.322 1.87 +HIF HMA1 CMA HMA3 109.322 1.87 +HIF HMA2 CMA HMA3 109.322 1.87 +HIF CAA CBA CGA 114.716 3.00 +HIF CAA CBA HBA1 108.790 1.50 +HIF CAA CBA HBA2 108.790 1.50 +HIF CGA CBA HBA1 108.586 1.50 +HIF CGA CBA HBA2 108.586 1.50 +HIF HBA1 CBA HBA2 107.505 1.50 +HIF CBA CGA O1A 117.968 3.00 +HIF CBA CGA O2A 117.968 3.00 +HIF O1A CGA O2A 124.063 1.82 +HIF C1B C2B CMB 126.624 1.50 +HIF C1B C2B C3B 108.632 3.00 +HIF CMB C2B C3B 124.744 3.00 +HIF C2B CMB HMB1 109.572 1.50 +HIF C2B CMB HMB2 109.572 1.50 +HIF C2B CMB HMB3 109.572 1.50 +HIF HMB1 CMB HMB2 109.322 1.87 +HIF HMB1 CMB HMB3 109.322 1.87 +HIF HMB2 CMB HMB3 109.322 1.87 +HIF C4B C3B C2B 108.632 3.00 +HIF C4B C3B CAB 125.476 3.00 +HIF C2B C3B CAB 125.891 1.50 +HIF C3B CAB CBB 112.705 1.50 +HIF C3B CAB HAB1 109.068 1.50 +HIF C3B CAB HAB2 109.068 1.50 +HIF CBB CAB HAB1 108.996 1.50 +HIF CBB CAB HAB2 108.996 1.50 +HIF HAB1 CAB HAB2 107.849 1.50 +HIF CAB CBB HBB1 109.532 1.50 +HIF CAB CBB HBB2 109.532 1.50 +HIF CAB CBB HBB3 109.532 1.50 +HIF HBB1 CBB HBB2 109.323 2.47 +HIF HBB1 CBB HBB3 109.323 2.47 +HIF HBB2 CBB HBB3 109.323 2.47 +HIF C1C C2C CAC 111.549 3.00 +HIF C1C C2C CIF 112.221 2.04 +HIF C1C C2C C3C 102.847 3.00 +HIF CAC C2C CIF 110.351 1.50 +HIF CAC C2C C3C 110.007 1.50 +HIF CIF C2C C3C 110.148 2.99 +HIF C2C CAC CBC 114.216 2.02 +HIF C2C CAC HAC1 108.630 1.50 +HIF C2C CAC HAC2 108.630 1.50 +HIF CBC CAC HAC1 108.482 1.50 +HIF CBC CAC HAC2 108.482 1.50 +HIF HAC1 CAC HAC2 107.379 1.50 +HIF CAC CBC HBC1 109.575 1.50 +HIF CAC CBC HBC2 109.575 1.50 +HIF CAC CBC HBC3 109.575 1.50 +HIF HBC1 CBC HBC2 109.357 2.19 +HIF HBC1 CBC HBC3 109.357 2.19 +HIF HBC2 CBC HBC3 109.357 2.19 +HIF C2C CIF HIF1 109.469 1.50 +HIF C2C CIF HIF2 109.469 1.50 +HIF C2C CIF HIF3 109.469 1.50 +HIF HIF1 CIF HIF2 109.332 1.58 +HIF HIF1 CIF HIF3 109.332 1.58 +HIF HIF2 CIF HIF3 109.332 1.58 +HIF C4C C3C C2C 109.148 3.00 +HIF C4C C3C OMC 126.517 1.50 +HIF C2C C3C OMC 124.335 1.91 +HIF C1D C2D CMD 126.624 1.50 +HIF C1D C2D C3D 108.632 3.00 +HIF CMD C2D C3D 124.744 3.00 +HIF C2D CMD HMD1 109.572 1.50 +HIF C2D CMD HMD2 109.572 1.50 +HIF C2D CMD HMD3 109.572 1.50 +HIF HMD1 CMD HMD2 109.322 1.87 +HIF HMD1 CMD HMD3 109.322 1.87 +HIF HMD2 CMD HMD3 109.322 1.87 +HIF C4D C3D C2D 108.632 3.00 +HIF C4D C3D CAD 125.377 3.00 +HIF C2D C3D CAD 125.990 1.50 +HIF C3D CAD CBD 113.932 3.00 +HIF C3D CAD HAD1 109.001 1.50 +HIF C3D CAD HAD2 109.001 1.50 +HIF CBD CAD HAD1 108.631 1.50 +HIF CBD CAD HAD2 108.631 1.50 +HIF HAD1 CAD HAD2 107.419 2.31 +HIF CAD CBD CGD 114.716 3.00 +HIF CAD CBD HBD1 108.790 1.50 +HIF CAD CBD HBD2 108.790 1.50 +HIF CGD CBD HBD1 108.586 1.50 +HIF CGD CBD HBD2 108.586 1.50 +HIF HBD1 CBD HBD2 107.505 1.50 +HIF CBD CGD O1D 117.968 3.00 +HIF CBD CGD O2D 117.968 3.00 +HIF O1D CGD O2D 124.063 1.82 +HIF ND FE NC 89.77 6.92 +HIF ND FE NA 89.77 6.92 +HIF ND FE NB 172.48 12.51 +HIF NC FE NA 172.48 12.51 +HIF NC FE NB 89.77 6.92 +HIF NA FE NB 89.77 6.92 loop_ _chem_comp_tor.comp_id @@ -463,52 +547,48 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HIF var_1 O2D CGD CBD CAD 1.798 20.000 3 -HIF var_2 CGD CBD CAD C3D -178.521 20.000 3 -HIF var_3 CBD CAD C3D C2D 98.171 20.000 2 -HIF CONST_1 CAD C3D C4D CHA 0.000 0.000 0 -HIF var_4 C3D C4D CHA C1A 180.000 20.000 1 -HIF CONST_2 CAD C3D C2D C1D 180.000 0.000 0 -HIF var_5 C3D C2D CMD HMD1 -2.358 20.000 1 -HIF CONST_3 C3D C2D C1D CHD 180.000 0.000 0 -HIF CONST_4 C2D C1D ND FE 180.000 0.000 0 -HIF CONST_5 C1D ND C4D C3D 0.000 0.000 0 -HIF var_6 C2D C1D CHD C4C 180.000 20.000 1 -HIF var_7 C1D CHD C4C C3C 180.000 20.000 1 -HIF CONST_6 CHD C4C NC FE 0.000 0.000 0 -HIF CONST_7 C4C NC C1C C2C 0.000 0.000 0 -HIF var_8 C1C NC FE NB 0.000 20.000 1 -HIF var_9 C4A NA FE NB 0.000 20.000 1 -HIF var_10 C4B NB FE NC 0.000 20.000 1 -HIF var_11 C1D ND FE NC 0.000 20.000 1 -HIF CONST_8 CHD C4C C3C C2C 150.000 0.000 0 -HIF CONST_9 C4C C3C C2C C1C 30.000 0.000 0 -HIF var_12 C3C C2C CIF HIF1 64.463 20.000 1 -HIF var_13 C3C C2C CAC CBC 68.882 20.000 1 -HIF var_14 C2C CAC CBC HBC1 -179.966 20.000 3 -HIF CONST_10 C3C C2C C1C CHC 180.000 0.000 0 -HIF var_15 C2C C1C CHC C4B 180.000 20.000 1 -HIF var_16 C1C CHC C4B C3B 180.000 20.000 1 -HIF CONST_11 CHC C4B NB FE 0.000 0.000 0 -HIF CONST_12 C4B NB C1B C2B 0.000 0.000 0 -HIF CONST_13 CHC C4B C3B C2B 180.000 0.000 0 -HIF var_17 C4B C3B CAB CBB 119.656 20.000 2 -HIF var_18 C3B CAB CBB HBB1 -179.922 20.000 3 -HIF CONST_14 C4B C3B C2B C1B 0.000 0.000 0 -HIF var_19 C3B C2B CMB HMB1 1.607 20.000 1 -HIF CONST_15 C3B C2B C1B CHB 180.000 0.000 0 -HIF var_20 C2B C1B CHB C4A 180.000 20.000 1 -HIF var_21 C1B CHB C4A C3A 180.000 20.000 1 -HIF CONST_16 CHB C4A NA FE 0.000 0.000 0 -HIF CONST_17 C4A NA C1A C2A 0.000 0.000 0 -HIF CONST_18 CHB C4A C3A C2A 180.000 0.000 0 -HIF var_22 C4A C3A CMA HMA1 179.987 20.000 1 -HIF CONST_19 C4A C3A C2A CAA 180.000 0.000 0 -HIF CONST_20 C3A C2A C1A NA 0.000 0.000 0 -HIF var_23 C2A C1A CHA C4D 180.000 20.000 1 -HIF var_24 C3A C2A CAA CBA -103.276 20.000 2 -HIF var_25 C2A CAA CBA CGA -174.793 20.000 3 -HIF var_26 CAA CBA CGA O2A 125.673 20.000 3 +HIF const_0 CHA C1A NA C4A 180.000 0.0 1 +HIF const_1 CHB C4A NA C1A 180.000 0.0 1 +HIF sp2_sp2_1 NC C1C CHC C4B 0.000 5.0 2 +HIF sp2_sp3_1 CHC C1C C2C CAC -60.000 20.0 6 +HIF sp2_sp2_2 NB C4B CHC C1C 0.000 5.0 2 +HIF const_2 CAB C3B C4B CHC 0.000 0.0 1 +HIF sp2_sp2_3 ND C1D CHD C4C 0.000 5.0 2 +HIF const_3 CHD C1D C2D CMD 0.000 0.0 1 +HIF sp2_sp2_4 NC C4C CHD C1D 0.000 5.0 2 +HIF sp2_sp2_5 OMC C3C C4C CHD 0.000 5.0 1 +HIF sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 +HIF const_4 CAA C2A C3A CMA 0.000 0.0 1 +HIF sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +HIF sp2_sp3_3 C4A C3A CMA HMA1 150.000 20.0 6 +HIF const_5 CHC C4B NB C1B 180.000 0.0 1 +HIF const_6 CHB C1B NB C4B 180.000 0.0 1 +HIF sp2_sp3_4 O1A CGA CBA CAA 120.000 20.0 6 +HIF sp2_sp3_5 C1B C2B CMB HMB1 150.000 20.0 6 +HIF const_7 CMB C2B C3B CAB 0.000 0.0 1 +HIF sp2_sp3_6 C4B C3B CAB CBB -90.000 20.0 6 +HIF sp3_sp3_2 C3B CAB CBB HBB1 180.000 10.0 3 +HIF sp3_sp3_3 CIF C2C CAC CBC 60.000 10.0 3 +HIF sp3_sp3_4 CAC C2C CIF HIF1 60.000 10.0 3 +HIF sp2_sp3_7 OMC C3C C2C CAC -60.000 20.0 6 +HIF sp2_sp2_6 CHC C1C NC C4C 180.000 5.0 1 +HIF sp2_sp2_7 CHD C4C NC C1C 180.000 5.0 1 +HIF sp3_sp3_5 C2C CAC CBC HBC1 180.000 10.0 3 +HIF sp2_sp3_8 C1D C2D CMD HMD1 150.000 20.0 6 +HIF const_8 CMD C2D C3D CAD 0.000 0.0 1 +HIF sp2_sp3_9 C4D C3D CAD CBD -90.000 20.0 6 +HIF sp3_sp3_6 C3D CAD CBD CGD 180.000 10.0 3 +HIF sp2_sp3_10 O1D CGD CBD CAD 120.000 20.0 6 +HIF const_9 CHD C1D ND C4D 180.000 0.0 1 +HIF const_10 CHA C4D ND C1D 180.000 0.0 1 +HIF const_11 CHA C1A C2A CAA 0.000 0.0 1 +HIF sp2_sp2_8 NA C1A CHA C4D 0.000 5.0 2 +HIF sp2_sp2_9 ND C4D CHA C1A 0.000 5.0 2 +HIF const_12 CAD C3D C4D CHA 0.000 0.0 1 +HIF const_13 CHB C1B C2B CMB 0.000 0.0 1 +HIF sp2_sp2_10 NB C1B CHB C4A 0.000 5.0 2 +HIF sp2_sp2_11 NA C4A CHB C1B 0.000 5.0 2 +HIF const_14 CMA C3A C4A CHB 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -518,82 +598,126 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -HIF chir_01 C2C C1C CAC CIF negativ -HIF chir_02 FE NC NA NB cross2 +HIF chir_1 C2C C3C C1C CAC positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HIF plan-1 NA 0.020 -HIF plan-1 FE 0.020 -HIF plan-1 C1A 0.020 -HIF plan-1 C4A 0.020 -HIF plan-1 C2A 0.020 -HIF plan-1 C3A 0.020 -HIF plan-1 CHA 0.020 -HIF plan-1 CHB 0.020 -HIF plan-1 CAA 0.020 -HIF plan-1 CMA 0.020 -HIF plan-1 HHA 0.020 -HIF plan-1 HHB 0.020 -HIF plan-2 NB 0.020 -HIF plan-2 FE 0.020 -HIF plan-2 C1B 0.020 -HIF plan-2 C4B 0.020 -HIF plan-2 C2B 0.020 -HIF plan-2 C3B 0.020 -HIF plan-2 CHB 0.020 -HIF plan-2 CHC 0.020 -HIF plan-2 CMB 0.020 -HIF plan-2 CAB 0.020 -HIF plan-2 HHB 0.020 -HIF plan-2 HHC 0.020 -HIF plan-3 NC 0.020 -HIF plan-3 FE 0.020 -HIF plan-3 C1C 0.020 -HIF plan-3 C4C 0.020 -HIF plan-3 C2C 0.020 -HIF plan-3 C3C 0.020 -HIF plan-3 CHC 0.020 -HIF plan-3 CHD 0.020 -HIF plan-3 OMC 0.020 -HIF plan-3 HHC 0.020 -HIF plan-3 HHD 0.020 -HIF plan-4 ND 0.020 -HIF plan-4 FE 0.020 -HIF plan-4 C4D 0.020 -HIF plan-4 C1D 0.020 -HIF plan-4 C2D 0.020 -HIF plan-4 C3D 0.020 -HIF plan-4 CHA 0.020 -HIF plan-4 CHD 0.020 -HIF plan-4 CMD 0.020 -HIF plan-4 CAD 0.020 -HIF plan-4 HHA 0.020 -HIF plan-4 HHD 0.020 -HIF plan-5 CHA 0.020 -HIF plan-5 C1A 0.020 -HIF plan-5 C4D 0.020 -HIF plan-5 HHA 0.020 -HIF plan-6 CHB 0.020 -HIF plan-6 C1B 0.020 -HIF plan-6 C4A 0.020 -HIF plan-6 HHB 0.020 -HIF plan-7 CHC 0.020 -HIF plan-7 C1C 0.020 -HIF plan-7 C4B 0.020 -HIF plan-7 HHC 0.020 -HIF plan-8 CHD 0.020 -HIF plan-8 C1D 0.020 -HIF plan-8 C4C 0.020 -HIF plan-8 HHD 0.020 -HIF plan-9 CGA 0.020 -HIF plan-9 CBA 0.020 -HIF plan-9 O1A 0.020 -HIF plan-9 O2A 0.020 -HIF plan-10 CGD 0.020 -HIF plan-10 CBD 0.020 -HIF plan-10 O1D 0.020 -HIF plan-10 O2D 0.020 +HIF plan-13 FE 0.060 +HIF plan-13 NA 0.060 +HIF plan-13 C1A 0.060 +HIF plan-13 C4A 0.060 +HIF plan-14 FE 0.060 +HIF plan-14 NB 0.060 +HIF plan-14 C1B 0.060 +HIF plan-14 C4B 0.060 +HIF plan-15 FE 0.060 +HIF plan-15 NC 0.060 +HIF plan-15 C1C 0.060 +HIF plan-15 C4C 0.060 +HIF plan-16 FE 0.060 +HIF plan-16 ND 0.060 +HIF plan-16 C4D 0.060 +HIF plan-16 C1D 0.060 +HIF plan-1 C1A 0.020 +HIF plan-1 C2A 0.020 +HIF plan-1 C3A 0.020 +HIF plan-1 C4A 0.020 +HIF plan-1 CAA 0.020 +HIF plan-1 CHA 0.020 +HIF plan-1 CHB 0.020 +HIF plan-1 CMA 0.020 +HIF plan-1 NA 0.020 +HIF plan-2 C1B 0.020 +HIF plan-2 C2B 0.020 +HIF plan-2 C3B 0.020 +HIF plan-2 C4B 0.020 +HIF plan-2 CAB 0.020 +HIF plan-2 CHB 0.020 +HIF plan-2 CHC 0.020 +HIF plan-2 CMB 0.020 +HIF plan-2 NB 0.020 +HIF plan-3 C1D 0.020 +HIF plan-3 C2D 0.020 +HIF plan-3 C3D 0.020 +HIF plan-3 C4D 0.020 +HIF plan-3 CAD 0.020 +HIF plan-3 CHA 0.020 +HIF plan-3 CHD 0.020 +HIF plan-3 CMD 0.020 +HIF plan-3 ND 0.020 +HIF plan-4 C1A 0.020 +HIF plan-4 C4D 0.020 +HIF plan-4 CHA 0.020 +HIF plan-4 HHA 0.020 +HIF plan-5 C1B 0.020 +HIF plan-5 C4A 0.020 +HIF plan-5 CHB 0.020 +HIF plan-5 HHB 0.020 +HIF plan-6 C1C 0.020 +HIF plan-6 C2C 0.020 +HIF plan-6 CHC 0.020 +HIF plan-6 NC 0.020 +HIF plan-7 C1C 0.020 +HIF plan-7 C4B 0.020 +HIF plan-7 CHC 0.020 +HIF plan-7 HHC 0.020 +HIF plan-8 C1D 0.020 +HIF plan-8 C4C 0.020 +HIF plan-8 CHD 0.020 +HIF plan-8 HHD 0.020 +HIF plan-9 C3C 0.020 +HIF plan-9 C4C 0.020 +HIF plan-9 CHD 0.020 +HIF plan-9 NC 0.020 +HIF plan-10 CBA 0.020 +HIF plan-10 CGA 0.020 +HIF plan-10 O1A 0.020 +HIF plan-10 O2A 0.020 +HIF plan-11 C2C 0.020 +HIF plan-11 C3C 0.020 +HIF plan-11 C4C 0.020 +HIF plan-11 OMC 0.020 +HIF plan-12 CBD 0.020 +HIF plan-12 CGD 0.020 +HIF plan-12 O1D 0.020 +HIF plan-12 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HIF ring-1 NA YES +HIF ring-1 C1A YES +HIF ring-1 C4A YES +HIF ring-1 C2A YES +HIF ring-1 C3A YES +HIF ring-2 NC NO +HIF ring-2 C1C NO +HIF ring-2 C4C NO +HIF ring-2 C2C NO +HIF ring-2 C3C NO +HIF ring-3 NB YES +HIF ring-3 C1B YES +HIF ring-3 C4B YES +HIF ring-3 C2B YES +HIF ring-3 C3B YES +HIF ring-4 ND YES +HIF ring-4 C4D YES +HIF ring-4 C1D YES +HIF ring-4 C2D YES +HIF ring-4 C3D YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HIF acedrg 311 'dictionary generator' +HIF 'acedrg_database' 12 'data source' +HIF rdkit 2019.09.1 'Chemoinformatics tool' +HIF servalcat 0.4.93 'optimization tool' +HIF metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HIR.cif b/h/HIR.cif new file mode 100644 index 000000000..43185b0bd --- /dev/null +++ b/h/HIR.cif @@ -0,0 +1,614 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +HIR HIR "methyliridium(III) mesoporphyrin" NON-POLYMER 74 44 . + +data_comp_HIR +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +HIR IR IR IR IR 4.00 33.574 -52.205 7.700 +HIR NB NB N NRD5 1 32.801 -51.630 5.905 +HIR ND ND N NRD5 1 34.259 -52.825 9.515 +HIR OH OH O O 0 30.799 -53.856 8.275 +HIR CH3 CH3 C C -2 31.832 -53.243 8.060 +HIR C1A C1A C CR5 0 32.644 -50.313 9.913 +HIR C1B C1B C CR5 0 32.189 -50.450 5.620 +HIR C1C C1C C CR5 0 34.152 -54.308 5.557 +HIR C1D C1D C CR5 0 35.126 -53.848 9.757 +HIR C2A C2A C CR5 0 32.044 -49.085 10.111 +HIR C2B C2B C CR5 0 31.821 -50.399 4.278 +HIR C2C C2C C CR5 0 34.844 -55.493 5.332 +HIR C2D C2D C CR5 0 35.378 -53.939 11.105 +HIR C3A C3A C CR5 0 31.717 -48.599 8.882 +HIR C3B C3B C CR5 0 32.159 -51.642 3.694 +HIR C3C C3C C CR5 0 35.557 -55.811 6.504 +HIR C3D C3D C CR5 0 34.673 -52.945 11.717 +HIR C4A C4A C CR5 0 32.162 -49.505 7.950 +HIR C4B C4B C CR5 0 32.794 -52.348 4.714 +HIR C4C C4C C CR5 0 35.187 -54.826 7.420 +HIR C4D C4D C CR5 0 33.980 -52.273 10.729 +HIR CAA CAA C CH2 0 31.774 -48.423 11.438 +HIR CAB CAB C C1 0 32.019 -52.128 2.290 +HIR CAC CAC C C1 0 36.399 -57.034 6.651 +HIR CAD CAD C CH2 0 34.653 -52.636 13.193 +HIR CBA CBA C CH2 0 30.438 -48.807 12.069 +HIR CBB CBB C C2 0 31.786 -51.539 1.137 +HIR CBC CBC C C2 0 37.315 -57.407 7.515 +HIR CBD CBD C CH2 0 35.694 -51.608 13.627 +HIR CGA CGA C C 0 30.074 -48.009 13.318 +HIR CGD CGD C C 0 35.642 -51.238 15.106 +HIR CHA CHA C C1 0 33.161 -51.158 10.891 +HIR CHB CHB C C1 0 32.020 -49.439 6.565 +HIR CHC CHC C C1 0 33.338 -53.642 4.641 +HIR CHD CHD C C1 0 35.604 -54.690 8.754 +HIR CMA CMA C CH3 0 31.026 -47.284 8.625 +HIR CMB CMB C CH3 0 31.102 -49.266 3.597 +HIR CMC CMC C CH3 0 34.911 -56.270 4.043 +HIR CMD CMD C CH3 0 36.266 -54.943 11.797 +HIR NA NA N NRD5 -1 32.726 -50.576 8.579 +HIR NC NC N NRD5 -1 34.337 -53.885 6.837 +HIR O1A O1A O O 0 29.420 -46.955 13.169 +HIR O1D O1D O OC -1 34.901 -50.292 15.448 +HIR O2A O2A O OC -1 30.447 -48.450 14.425 +HIR O2D O2D O O 0 36.342 -51.899 15.901 +HIR H2 H2 H H 0 31.804 -47.446 11.336 +HIR H3 H3 H H 0 32.493 -48.651 12.068 +HIR H4 H4 H H 0 32.081 -53.064 2.183 +HIR H5 H5 H H 0 36.234 -57.715 6.018 +HIR H6 H6 H H 0 34.793 -53.461 13.707 +HIR H7 H7 H H 0 33.763 -52.307 13.447 +HIR H8 H8 H H 0 30.463 -49.763 12.305 +HIR H9 H9 H H 0 29.726 -48.686 11.401 +HIR H10 H10 H H 0 31.695 -52.060 0.356 +HIR H11 H11 H H 0 31.741 -50.600 1.082 +HIR H12 H12 H H 0 37.697 -58.267 7.449 +HIR H13 H13 H H 0 37.619 -56.808 8.175 +HIR H14 H14 H H 0 35.571 -50.789 13.094 +HIR H15 H15 H H 0 36.591 -51.961 13.424 +HIR H16 H16 H H 0 32.882 -50.972 11.776 +HIR H17 H17 H H 0 31.843 -48.578 6.213 +HIR H18 H18 H H 0 33.070 -54.151 3.891 +HIR H19 H19 H H 0 36.348 -55.221 8.990 +HIR H20 H20 H H 0 30.263 -47.192 9.218 +HIR H21 H21 H H 0 30.714 -47.239 7.708 +HIR H22 H22 H H 0 31.647 -46.554 8.787 +HIR H23 H23 H H 0 30.549 -48.789 4.237 +HIR H24 H24 H H 0 30.532 -49.615 2.894 +HIR H25 H25 H H 0 31.749 -48.654 3.212 +HIR H26 H26 H H 0 35.796 -56.652 3.931 +HIR H27 H27 H H 0 34.730 -55.685 3.291 +HIR H28 H28 H H 0 34.253 -56.984 4.060 +HIR H29 H29 H H 0 36.681 -54.541 12.576 +HIR H30 H30 H H 0 36.966 -55.241 11.195 +HIR H31 H31 H H 0 35.736 -55.708 12.075 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HIR NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HIR ND N[5a](C[5a]C[5a]C)2{2|C<4>} +HIR OH O(C) +HIR CH3 C(O) +HIR C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HIR C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HIR C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HIR C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HIR C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HIR C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HIR C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HIR C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HIR C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HIR C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HIR C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HIR C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HIR C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HIR C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HIR C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HIR C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HIR CAA C(C[5a]C[5a]2)(CCHH)(H)2 +HIR CAB C(C[5a]C[5a]2)(CHH)(H) +HIR CAC C(C[5a]C[5a]2)(CHH)(H) +HIR CAD C(C[5a]C[5a]2)(CCHH)(H)2 +HIR CBA C(CC[5a]HH)(COO)(H)2 +HIR CBB C(CC[5a]H)(H)2 +HIR CBC C(CC[5a]H)(H)2 +HIR CBD C(CC[5a]HH)(COO)(H)2 +HIR CGA C(CCHH)(O)2 +HIR CGD C(CCHH)(O)2 +HIR CHA C(C[5a]C[5a]N[5a])2(H) +HIR CHB C(C[5a]C[5a]N[5a])2(H) +HIR CHC C(C[5a]C[5a]N[5a])2(H) +HIR CHD C(C[5a]C[5a]N[5a])2(H) +HIR CMA C(C[5a]C[5a]2)(H)3 +HIR CMB C(C[5a]C[5a]2)(H)3 +HIR CMC C(C[5a]C[5a]2)(H)3 +HIR CMD C(C[5a]C[5a]2)(H)3 +HIR NA N[5a](C[5a]C[5a]C)2{2|C<4>} +HIR NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HIR O1A O(CCO) +HIR O1D O(CCO) +HIR O2A O(CCO) +HIR O2D O(CCO) +HIR H2 H(CC[5a]CH) +HIR H3 H(CC[5a]CH) +HIR H4 H(CC[5a]C) +HIR H5 H(CC[5a]C) +HIR H6 H(CC[5a]CH) +HIR H7 H(CC[5a]CH) +HIR H8 H(CCCH) +HIR H9 H(CCCH) +HIR H10 H(CCH) +HIR H11 H(CCH) +HIR H12 H(CCH) +HIR H13 H(CCH) +HIR H14 H(CCCH) +HIR H15 H(CCCH) +HIR H16 H(CC[5a]2) +HIR H17 H(CC[5a]2) +HIR H18 H(CC[5a]2) +HIR H19 H(CC[5a]2) +HIR H20 H(CC[5a]HH) +HIR H21 H(CC[5a]HH) +HIR H22 H(CC[5a]HH) +HIR H23 H(CC[5a]HH) +HIR H24 H(CC[5a]HH) +HIR H25 H(CC[5a]HH) +HIR H26 H(CC[5a]HH) +HIR H27 H(CC[5a]HH) +HIR H28 H(CC[5a]HH) +HIR H29 H(CC[5a]HH) +HIR H30 H(CC[5a]HH) +HIR H31 H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +HIR NB IR SINGLE n 2.03 0.01 2.03 0.01 +HIR NC IR SINGLE n 2.03 0.01 2.03 0.01 +HIR IR CH3 SINGLE n 2.06 0.03 2.06 0.03 +HIR IR NA SINGLE n 2.03 0.01 2.03 0.01 +HIR IR ND SINGLE n 2.03 0.01 2.03 0.01 +HIR CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +HIR C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +HIR C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +HIR C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 +HIR C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +HIR C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +HIR C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +HIR C4B CHC SINGLE n 1.407 0.0200 1.407 0.0200 +HIR C1C CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +HIR NB C4B DOUBLE y 1.388 0.0142 1.388 0.0142 +HIR C1C C2C SINGLE y 1.379 0.0175 1.379 0.0175 +HIR C2C C3C DOUBLE y 1.401 0.0200 1.401 0.0200 +HIR C1C NC SINGLE y 1.350 0.0200 1.350 0.0200 +HIR NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +HIR C1B CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +HIR C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +HIR C3C C4C SINGLE y 1.388 0.0111 1.388 0.0111 +HIR C4A CHB SINGLE n 1.393 0.0200 1.393 0.0200 +HIR CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +HIR C4C NC SINGLE y 1.388 0.0142 1.388 0.0142 +HIR C4C CHD DOUBLE n 1.407 0.0200 1.407 0.0200 +HIR C4A NA SINGLE y 1.350 0.0200 1.350 0.0200 +HIR C3A C4A DOUBLE y 1.361 0.0165 1.361 0.0165 +HIR OH CH3 DOUBLE n 1.220 0.0200 1.220 0.0200 +HIR C1A NA SINGLE y 1.350 0.0200 1.350 0.0200 +HIR C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +HIR C1D CHD SINGLE n 1.393 0.0200 1.393 0.0200 +HIR C2A C3A SINGLE y 1.361 0.0149 1.361 0.0149 +HIR ND C1D DOUBLE y 1.350 0.0200 1.350 0.0200 +HIR ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +HIR C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +HIR C1A C2A DOUBLE y 1.374 0.0147 1.374 0.0147 +HIR C1A CHA SINGLE n 1.393 0.0200 1.393 0.0200 +HIR C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +HIR C4D CHA DOUBLE n 1.393 0.0200 1.393 0.0200 +HIR C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +HIR C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +HIR C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +HIR CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +HIR C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +HIR CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +HIR CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +HIR CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +HIR CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +HIR CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +HIR CGD O2D DOUBLE n 1.249 0.0161 1.249 0.0161 +HIR CGD O1D SINGLE n 1.249 0.0161 1.249 0.0161 +HIR CAA H2 SINGLE n 1.092 0.0100 0.983 0.0149 +HIR CAA H3 SINGLE n 1.092 0.0100 0.983 0.0149 +HIR CAB H4 SINGLE n 1.085 0.0150 0.945 0.0100 +HIR CAC H5 SINGLE n 1.085 0.0150 0.945 0.0100 +HIR CAD H6 SINGLE n 1.092 0.0100 0.983 0.0149 +HIR CAD H7 SINGLE n 1.092 0.0100 0.983 0.0149 +HIR CBA H8 SINGLE n 1.092 0.0100 0.985 0.0125 +HIR CBA H9 SINGLE n 1.092 0.0100 0.985 0.0125 +HIR CBB H10 SINGLE n 1.085 0.0150 0.943 0.0100 +HIR CBB H11 SINGLE n 1.085 0.0150 0.943 0.0100 +HIR CBC H12 SINGLE n 1.085 0.0150 0.943 0.0100 +HIR CBC H13 SINGLE n 1.085 0.0150 0.943 0.0100 +HIR CBD H14 SINGLE n 1.092 0.0100 0.985 0.0125 +HIR CBD H15 SINGLE n 1.092 0.0100 0.985 0.0125 +HIR CHA H16 SINGLE n 1.085 0.0150 0.948 0.0107 +HIR CHB H17 SINGLE n 1.085 0.0150 0.948 0.0107 +HIR CHC H18 SINGLE n 1.085 0.0150 0.948 0.0107 +HIR CHD H19 SINGLE n 1.085 0.0150 0.948 0.0107 +HIR CMA H20 SINGLE n 1.092 0.0100 0.971 0.0135 +HIR CMA H21 SINGLE n 1.092 0.0100 0.971 0.0135 +HIR CMA H22 SINGLE n 1.092 0.0100 0.971 0.0135 +HIR CMB H23 SINGLE n 1.092 0.0100 0.971 0.0135 +HIR CMB H24 SINGLE n 1.092 0.0100 0.971 0.0135 +HIR CMB H25 SINGLE n 1.092 0.0100 0.971 0.0135 +HIR CMC H26 SINGLE n 1.092 0.0100 0.971 0.0135 +HIR CMC H27 SINGLE n 1.092 0.0100 0.971 0.0135 +HIR CMC H28 SINGLE n 1.092 0.0100 0.971 0.0135 +HIR CMD H29 SINGLE n 1.092 0.0100 0.971 0.0135 +HIR CMD H30 SINGLE n 1.092 0.0100 0.971 0.0135 +HIR CMD H31 SINGLE n 1.092 0.0100 0.971 0.0135 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +HIR IR NB C4B 127.1020 5.0 +HIR IR NB C1B 127.1020 5.0 +HIR IR NC C1C 127.1020 5.0 +HIR IR NC C4C 127.1020 5.0 +HIR IR CH3 OH 180.00 5.0 +HIR IR NA C4A 127.3755 5.0 +HIR IR NA C1A 127.3755 5.0 +HIR IR ND C1D 127.3755 5.0 +HIR IR ND C4D 127.3755 5.0 +HIR C4B NB C1B 105.796 3.00 +HIR C1D ND C4D 105.249 3.00 +HIR NA C1A C2A 108.743 1.50 +HIR NA C1A CHA 122.751 3.00 +HIR C2A C1A CHA 128.506 3.00 +HIR C2B C1B NB 109.291 1.50 +HIR C2B C1B CHB 128.232 3.00 +HIR NB C1B CHB 122.477 3.00 +HIR CHC C1C C2C 128.232 3.00 +HIR CHC C1C NC 122.477 3.00 +HIR C2C C1C NC 109.291 1.50 +HIR CHD C1D ND 122.751 3.00 +HIR CHD C1D C2D 128.506 3.00 +HIR ND C1D C2D 108.743 1.50 +HIR C3A C2A C1A 108.632 3.00 +HIR C3A C2A CAA 125.990 1.50 +HIR C1A C2A CAA 125.377 3.00 +HIR CMB C2B C3B 125.036 3.00 +HIR CMB C2B C1B 126.778 1.50 +HIR C3B C2B C1B 108.186 3.00 +HIR CMC C2C C1C 126.778 1.50 +HIR CMC C2C C3C 125.036 3.00 +HIR C1C C2C C3C 108.186 3.00 +HIR C1D C2D C3D 108.632 3.00 +HIR C1D C2D CMD 126.624 1.50 +HIR C3D C2D CMD 124.744 3.00 +HIR C4A C3A CMA 126.624 1.50 +HIR C4A C3A C2A 108.632 3.00 +HIR CMA C3A C2A 124.744 3.00 +HIR CAB C3B C2B 125.770 3.00 +HIR CAB C3B C4B 126.798 3.00 +HIR C2B C3B C4B 107.432 3.00 +HIR C2C C3C CAC 125.770 3.00 +HIR C2C C3C C4C 107.432 3.00 +HIR CAC C3C C4C 126.798 3.00 +HIR C4D C3D C2D 108.632 3.00 +HIR C4D C3D CAD 125.377 3.00 +HIR C2D C3D CAD 125.990 1.50 +HIR CHB C4A NA 122.751 3.00 +HIR CHB C4A C3A 128.506 3.00 +HIR NA C4A C3A 108.743 1.50 +HIR C3B C4B CHC 128.949 3.00 +HIR C3B C4B NB 109.294 2.29 +HIR CHC C4B NB 121.757 3.00 +HIR C3C C4C NC 109.294 2.29 +HIR C3C C4C CHD 128.949 3.00 +HIR NC C4C CHD 121.757 3.00 +HIR ND C4D CHA 122.751 3.00 +HIR ND C4D C3D 108.743 1.50 +HIR CHA C4D C3D 128.506 3.00 +HIR C2A CAA CBA 113.932 3.00 +HIR C2A CAA H2 109.001 1.50 +HIR C2A CAA H3 109.001 1.50 +HIR CBA CAA H2 108.631 1.50 +HIR CBA CAA H3 108.631 1.50 +HIR H2 CAA H3 107.419 2.31 +HIR CBB CAB C3B 127.109 3.00 +HIR CBB CAB H4 116.872 2.59 +HIR C3B CAB H4 116.019 1.61 +HIR C3C CAC CBC 127.109 3.00 +HIR C3C CAC H5 116.019 1.61 +HIR CBC CAC H5 116.872 2.59 +HIR C3D CAD CBD 113.932 3.00 +HIR C3D CAD H6 109.001 1.50 +HIR C3D CAD H7 109.001 1.50 +HIR CBD CAD H6 108.631 1.50 +HIR CBD CAD H7 108.631 1.50 +HIR H6 CAD H7 107.419 2.31 +HIR CAA CBA CGA 114.716 3.00 +HIR CAA CBA H8 108.790 1.50 +HIR CAA CBA H9 108.790 1.50 +HIR CGA CBA H8 108.586 1.50 +HIR CGA CBA H9 108.586 1.50 +HIR H8 CBA H9 107.505 1.50 +HIR CAB CBB H10 119.970 1.50 +HIR CAB CBB H11 119.970 1.50 +HIR H10 CBB H11 120.061 1.50 +HIR CAC CBC H12 119.970 1.50 +HIR CAC CBC H13 119.970 1.50 +HIR H12 CBC H13 120.061 1.50 +HIR CAD CBD CGD 114.716 3.00 +HIR CAD CBD H14 108.790 1.50 +HIR CAD CBD H15 108.790 1.50 +HIR CGD CBD H14 108.586 1.50 +HIR CGD CBD H15 108.586 1.50 +HIR H14 CBD H15 107.505 1.50 +HIR CBA CGA O1A 117.968 3.00 +HIR CBA CGA O2A 117.968 3.00 +HIR O1A CGA O2A 124.063 1.82 +HIR CBD CGD O2D 117.968 3.00 +HIR CBD CGD O1D 117.968 3.00 +HIR O2D CGD O1D 124.063 1.82 +HIR C1A CHA C4D 124.237 3.00 +HIR C1A CHA H16 117.882 3.00 +HIR C4D CHA H16 117.882 3.00 +HIR C1B CHB C4A 124.237 3.00 +HIR C1B CHB H17 117.882 3.00 +HIR C4A CHB H17 117.882 3.00 +HIR C4B CHC C1C 124.237 3.00 +HIR C4B CHC H18 117.882 3.00 +HIR C1C CHC H18 117.882 3.00 +HIR C4C CHD C1D 124.237 3.00 +HIR C4C CHD H19 117.882 3.00 +HIR C1D CHD H19 117.882 3.00 +HIR C3A CMA H20 109.572 1.50 +HIR C3A CMA H21 109.572 1.50 +HIR C3A CMA H22 109.572 1.50 +HIR H20 CMA H21 109.322 1.87 +HIR H20 CMA H22 109.322 1.87 +HIR H21 CMA H22 109.322 1.87 +HIR C2B CMB H23 109.572 1.50 +HIR C2B CMB H24 109.572 1.50 +HIR C2B CMB H25 109.572 1.50 +HIR H23 CMB H24 109.322 1.87 +HIR H23 CMB H25 109.322 1.87 +HIR H24 CMB H25 109.322 1.87 +HIR C2C CMC H26 109.572 1.50 +HIR C2C CMC H27 109.572 1.50 +HIR C2C CMC H28 109.572 1.50 +HIR H26 CMC H27 109.322 1.87 +HIR H26 CMC H28 109.322 1.87 +HIR H27 CMC H28 109.322 1.87 +HIR C2D CMD H29 109.572 1.50 +HIR C2D CMD H30 109.572 1.50 +HIR C2D CMD H31 109.572 1.50 +HIR H29 CMD H30 109.322 1.87 +HIR H29 CMD H31 109.322 1.87 +HIR H30 CMD H31 109.322 1.87 +HIR C4A NA C1A 105.249 3.00 +HIR C1C NC C4C 105.796 3.00 +HIR NC IR ND 90.01 1.25 +HIR NC IR NB 90.01 1.25 +HIR NC IR CH3 90.64 3.25 +HIR NC IR NA 176.22 1.82 +HIR ND IR NB 176.22 1.82 +HIR ND IR CH3 90.64 3.25 +HIR ND IR NA 90.01 1.25 +HIR NB IR CH3 90.64 3.25 +HIR NB IR NA 90.01 1.25 +HIR CH3 IR NA 90.64 3.25 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +HIR const_0 CHC C4B NB C1B 180.000 0.0 1 +HIR const_1 CHB C1B NB C4B 180.000 0.0 1 +HIR const_2 CMC C2C C3C CAC 0.000 0.0 1 +HIR sp2_sp3_1 C1C C2C CMC H26 150.000 20.0 6 +HIR const_3 CMD C2D C3D CAD 0.000 0.0 1 +HIR sp2_sp3_2 C1D C2D CMD H29 150.000 20.0 6 +HIR const_4 CMA C3A C4A CHB 0.000 0.0 1 +HIR sp2_sp3_3 C4A C3A CMA H20 150.000 20.0 6 +HIR const_5 CAB C3B C4B CHC 0.000 0.0 1 +HIR sp2_sp2_1 C2B C3B CAB CBB 180.000 5.0 2 +HIR const_6 CAC C3C C4C CHD 0.000 0.0 1 +HIR sp2_sp2_2 C2C C3C CAC CBC 180.000 5.0 2 +HIR const_7 CAD C3D C4D CHA 0.000 0.0 1 +HIR sp2_sp3_4 C4D C3D CAD CBD -90.000 20.0 6 +HIR sp2_sp2_3 NA C4A CHB C1B 0.000 5.0 2 +HIR const_8 CHB C4A NA C1A 180.000 0.0 1 +HIR sp2_sp2_4 C3B C4B CHC C1C 180.000 5.0 2 +HIR sp2_sp2_5 C3C C4C CHD C1D 180.000 5.0 2 +HIR const_9 CHD C4C NC C1C 180.000 0.0 1 +HIR sp2_sp2_6 ND C4D CHA C1A 0.000 5.0 2 +HIR const_10 CHA C4D ND C1D 180.000 0.0 1 +HIR const_11 CHD C1D ND C4D 180.000 0.0 1 +HIR sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +HIR sp2_sp2_7 C3B CAB CBB H10 180.000 5.0 2 +HIR sp2_sp2_8 C3C CAC CBC H12 180.000 5.0 2 +HIR sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +HIR sp2_sp3_5 O1A CGA CBA CAA 120.000 20.0 6 +HIR sp2_sp3_6 O2D CGD CBD CAD 120.000 20.0 6 +HIR sp2_sp2_9 NA C1A CHA C4D 0.000 5.0 2 +HIR const_12 CHA C1A NA C4A 180.000 0.0 1 +HIR const_13 CHA C1A C2A CAA 0.000 0.0 1 +HIR sp2_sp2_10 C2B C1B CHB C4A 180.000 5.0 2 +HIR const_14 CHB C1B C2B CMB 0.000 0.0 1 +HIR const_15 CHC C1C C2C CMC 0.000 0.0 1 +HIR sp2_sp2_11 C2C C1C CHC C4B 180.000 5.0 2 +HIR const_16 CHC C1C NC C4C 180.000 0.0 1 +HIR const_17 CHD C1D C2D CMD 0.000 0.0 1 +HIR sp2_sp2_12 ND C1D CHD C4C 0.000 5.0 2 +HIR const_18 CAA C2A C3A CMA 0.000 0.0 1 +HIR sp2_sp3_7 C3A C2A CAA CBA -90.000 20.0 6 +HIR const_19 CMB C2B C3B CAB 0.000 0.0 1 +HIR sp2_sp3_8 C3B C2B CMB H23 150.000 20.0 6 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +HIR plan-15 IR 0.060 +HIR plan-15 NB 0.060 +HIR plan-15 C4B 0.060 +HIR plan-15 C1B 0.060 +HIR plan-16 IR 0.060 +HIR plan-16 NC 0.060 +HIR plan-16 C1C 0.060 +HIR plan-16 C4C 0.060 +HIR plan-17 IR 0.060 +HIR plan-17 NA 0.060 +HIR plan-17 C4A 0.060 +HIR plan-17 C1A 0.060 +HIR plan-18 IR 0.060 +HIR plan-18 ND 0.060 +HIR plan-18 C1D 0.060 +HIR plan-18 C4D 0.060 +HIR plan-1 C1B 0.020 +HIR plan-1 C2B 0.020 +HIR plan-1 C3B 0.020 +HIR plan-1 C4B 0.020 +HIR plan-1 CAB 0.020 +HIR plan-1 CHB 0.020 +HIR plan-1 CHC 0.020 +HIR plan-1 CMB 0.020 +HIR plan-1 NB 0.020 +HIR plan-2 C1C 0.020 +HIR plan-2 C2C 0.020 +HIR plan-2 C3C 0.020 +HIR plan-2 C4C 0.020 +HIR plan-2 CAC 0.020 +HIR plan-2 CHC 0.020 +HIR plan-2 CHD 0.020 +HIR plan-2 CMC 0.020 +HIR plan-2 NC 0.020 +HIR plan-3 C1D 0.020 +HIR plan-3 C2D 0.020 +HIR plan-3 C3D 0.020 +HIR plan-3 C4D 0.020 +HIR plan-3 CAD 0.020 +HIR plan-3 CHA 0.020 +HIR plan-3 CHD 0.020 +HIR plan-3 CMD 0.020 +HIR plan-3 ND 0.020 +HIR plan-4 C1A 0.020 +HIR plan-4 C2A 0.020 +HIR plan-4 C3A 0.020 +HIR plan-4 C4A 0.020 +HIR plan-4 CAA 0.020 +HIR plan-4 CHA 0.020 +HIR plan-4 CHB 0.020 +HIR plan-4 CMA 0.020 +HIR plan-4 NA 0.020 +HIR plan-5 C3B 0.020 +HIR plan-5 CAB 0.020 +HIR plan-5 CBB 0.020 +HIR plan-5 H4 0.020 +HIR plan-6 C3C 0.020 +HIR plan-6 CAC 0.020 +HIR plan-6 CBC 0.020 +HIR plan-6 H5 0.020 +HIR plan-7 CAB 0.020 +HIR plan-7 CBB 0.020 +HIR plan-7 H10 0.020 +HIR plan-7 H11 0.020 +HIR plan-8 CAC 0.020 +HIR plan-8 CBC 0.020 +HIR plan-8 H12 0.020 +HIR plan-8 H13 0.020 +HIR plan-9 CBA 0.020 +HIR plan-9 CGA 0.020 +HIR plan-9 O1A 0.020 +HIR plan-9 O2A 0.020 +HIR plan-10 CBD 0.020 +HIR plan-10 CGD 0.020 +HIR plan-10 O1D 0.020 +HIR plan-10 O2D 0.020 +HIR plan-11 C1A 0.020 +HIR plan-11 C4D 0.020 +HIR plan-11 CHA 0.020 +HIR plan-11 H16 0.020 +HIR plan-12 C1B 0.020 +HIR plan-12 C4A 0.020 +HIR plan-12 CHB 0.020 +HIR plan-12 H17 0.020 +HIR plan-13 C1C 0.020 +HIR plan-13 C4B 0.020 +HIR plan-13 CHC 0.020 +HIR plan-13 H18 0.020 +HIR plan-14 C1D 0.020 +HIR plan-14 C4C 0.020 +HIR plan-14 CHD 0.020 +HIR plan-14 H19 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HIR ring-1 NB YES +HIR ring-1 C1B YES +HIR ring-1 C2B YES +HIR ring-1 C3B YES +HIR ring-1 C4B YES +HIR ring-2 C1C YES +HIR ring-2 C2C YES +HIR ring-2 C3C YES +HIR ring-2 C4C YES +HIR ring-2 NC YES +HIR ring-3 ND YES +HIR ring-3 C1D YES +HIR ring-3 C2D YES +HIR ring-3 C3D YES +HIR ring-3 C4D YES +HIR ring-4 C1A YES +HIR ring-4 C2A YES +HIR ring-4 C3A YES +HIR ring-4 C4A YES +HIR ring-4 NA YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HIR acedrg 311 'dictionary generator' +HIR 'acedrg_database' 12 'data source' +HIR rdkit 2019.09.1 'Chemoinformatics tool' +HIR servalcat 0.4.93 'optimization tool' +HIR metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HKL.cif b/h/HKL.cif index 266fc14b9..206b0e2a8 100644 --- a/h/HKL.cif +++ b/h/HKL.cif @@ -7,94 +7,95 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HKL HKL 'Fe(III) pyropheophorbide-a methyl es' NON-POLYMER 76 42 . +HKL HKL "Fe(III) pyropheophorbide-a methyl ester" NON-POLYMER 75 41 . data_comp_HKL loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HKL O4 O O -0.500 0.000 0.000 0.000 -HKL C29 C C 0.000 1.026 -0.620 -0.357 -HKL O2 O O2 -0.500 2.014 -0.558 0.409 -HKL C30 C CH3 0.000 2.005 0.039 1.819 -HKL H30B H H 0.000 1.006 0.233 2.143 -HKL H30A H H 0.000 2.456 -0.631 2.518 -HKL H30 H H 0.000 2.547 0.959 1.845 -HKL C28 C CH2 0.000 1.109 -1.369 -1.680 -HKL H28 H H 0.000 1.375 -2.402 -1.450 -HKL H28A H H 0.000 1.911 -0.908 -2.261 -HKL C27 C CH2 0.000 -0.213 -1.342 -2.505 -HKL H27 H H 0.000 -0.315 -0.336 -2.917 -HKL H27A H H 0.000 -1.031 -1.532 -1.807 -HKL C26 C CH1 0.000 -0.260 -2.375 -3.648 -HKL H341 H H 0.000 0.433 -2.087 -4.451 -HKL C25 C C 0.000 -1.661 -2.577 -4.206 -HKL C24 C CR5 0.000 -2.207 -1.599 -5.181 -HKL C22 C CH2 0.000 -1.772 -0.460 -5.892 -HKL H22A H H 0.000 -0.940 -0.698 -6.558 -HKL H22 H H 0.000 -1.476 0.345 -5.216 -HKL C21 C CR5 0.000 -2.894 -0.047 -6.661 -HKL O1 O O 0.000 -2.866 0.962 -7.441 -HKL C31 C CH1 0.000 0.057 -3.782 -3.157 -HKL H33 H H 0.000 0.524 -3.762 -2.162 -HKL C32 C CH3 0.000 0.917 -4.561 -4.159 -HKL H32B H H 0.000 1.911 -4.196 -4.132 -HKL H32A H H 0.000 0.913 -5.590 -3.906 -HKL H32 H H 0.000 0.524 -4.438 -5.135 -HKL C33 C C 0.000 -1.332 -4.374 -3.098 -HKL C34 C C1 0.000 -1.747 -5.405 -2.510 -HKL H34 H H 0.000 -0.881 -5.787 -1.997 -HKL C1 C CR5 0.000 -2.720 -6.263 -2.201 -HKL N4 N N 0.000 -2.254 -3.661 -3.767 -HKL FE FE FE 0.000 -4.148 -4.171 -4.022 -HKL N1 N NR5 0.000 -3.862 -5.906 -2.830 -HKL N3 N NR5 0.000 -4.554 -2.632 -5.306 -HKL C23 C CR55 0.000 -3.580 -1.749 -5.586 -HKL N2 N NR5 0.000 -6.143 -4.799 -4.370 -HKL C9 C CR5 0.000 -6.517 -5.848 -5.093 -HKL C8 C C1 0.000 -5.497 -6.545 -5.643 -HKL H8 H H 0.000 -5.960 -7.408 -6.092 -HKL C7 C CR5 0.000 -4.187 -6.682 -5.902 -HKL C4 C CR5 0.000 -3.394 -7.528 -6.673 -HKL C5 C C1 0.000 -3.827 -8.680 -7.516 -HKL H5 H H 0.000 -4.099 -9.645 -7.122 -HKL C6 C C2 0.000 -3.837 -8.373 -8.818 -HKL H6A H H 0.000 -4.131 -9.112 -9.550 -HKL H6 H H 0.000 -3.553 -7.384 -9.148 -HKL C2 C CR5 0.000 -1.985 -7.033 -6.503 -HKL C3 C CH3 0.000 -0.691 -7.564 -7.064 -HKL H3B H H 0.000 0.007 -7.695 -6.278 -HKL H3A H H 0.000 -0.868 -8.495 -7.538 -HKL H3 H H 0.000 -0.304 -6.876 -7.770 -HKL C10 C CR5 0.000 -7.988 -5.963 -5.215 -HKL C11 C CH3 0.000 -8.784 -7.013 -5.933 -HKL H11B H H 0.000 -9.745 -6.630 -6.161 -HKL H11A H H 0.000 -8.287 -7.280 -6.828 -HKL H11 H H 0.000 -8.881 -7.866 -5.313 -HKL C12 C CR5 0.000 -8.472 -4.810 -4.411 -HKL C13 C CH2 0.000 -9.907 -4.410 -4.138 -HKL H13 H H 0.000 -9.983 -3.858 -3.199 -HKL H13A H H 0.000 -10.552 -5.291 -4.093 -HKL C14 C CH3 0.000 -10.339 -3.527 -5.278 -HKL H14B H H 0.000 -10.960 -2.754 -4.909 -HKL H14A H H 0.000 -9.484 -3.106 -5.739 -HKL H14 H H 0.000 -10.874 -4.104 -5.986 -HKL C15 C CR5 0.000 -7.285 -4.206 -3.976 -HKL C16 C C1 0.000 -7.082 -3.132 -3.198 -HKL H16 H H 0.000 -8.060 -2.809 -2.885 -HKL C17 C CR5 0.000 -6.232 -2.288 -2.640 -HKL C18 C CR5 0.000 -6.316 -1.113 -1.885 -HKL C20 C CR55 0.000 -4.854 -0.803 -1.726 -HKL C19 C CH3 0.000 -7.465 -0.359 -1.324 -HKL H19B H H 0.000 -7.115 0.543 -0.898 -HKL H19A H H 0.000 -8.153 -0.146 -2.098 -HKL H19 H H 0.000 -7.936 -0.946 -0.580 +HKL FE FE FE FE 2.00 -18.548 6.756 15.021 +HKL N1 N1 N NRD5 -1 -20.010 5.438 14.516 +HKL C1 C1 C CR5 0 -21.350 5.638 14.594 +HKL C2 C2 C CR5 0 -22.035 4.535 14.093 +HKL C7 C7 C CR5 0 -19.839 4.175 13.959 +HKL C6 C6 C C2 0 -22.257 1.393 12.948 +HKL C5 C5 C C1 0 -21.243 2.222 13.082 +HKL C4 C4 C CR5 0 -21.070 3.586 13.668 +HKL C3 C3 C CH3 0 -23.529 4.390 13.990 +HKL N2 N2 N NRD5 1 -17.069 5.381 14.590 +HKL O1 O1 O O 0 -15.752 12.191 17.086 +HKL C21 C21 C CR5 0 -16.470 11.299 16.698 +HKL C20 C20 C CR55 0 -16.133 9.944 16.275 +HKL C23 C23 C CR55 0 -17.291 9.278 15.927 +HKL C24 C24 C CR5 0 -18.477 10.066 16.069 +HKL C22 C22 C CH2 0 -18.000 11.419 16.552 +HKL C18 C18 C CR5 0 -15.076 9.029 16.080 +HKL C19 C19 C CH3 0 -13.634 9.332 16.331 +HKL C17 C17 C CR5 0 -15.668 7.832 15.608 +HKL N3 N3 N NRD5 -1 -17.043 7.994 15.522 +HKL C16 C16 C C1 0 -15.069 6.632 15.265 +HKL C15 C15 C CR5 0 -15.707 5.491 14.754 +HKL C12 C12 C CR5 0 -15.094 4.333 14.318 +HKL C13 C13 C CH2 0 -13.610 4.055 14.321 +HKL C14 C14 C CH3 0 -13.121 3.479 15.644 +HKL C10 C10 C CR5 0 -16.080 3.489 13.896 +HKL C11 C11 C CH3 0 -15.874 2.100 13.343 +HKL C9 C9 C CR5 0 -17.283 4.135 14.069 +HKL C8 C8 C C1 0 -18.552 3.632 13.752 +HKL C34 C34 C C1 0 -21.915 6.854 15.114 +HKL N4 N4 N NRD5 1 -19.938 8.234 15.487 +HKL C25 C25 C CR5 0 -19.743 9.568 15.820 +HKL C33 C33 C CR5 0 -21.275 8.026 15.514 +HKL C31 C31 C CH1 0 -22.064 9.220 16.043 +HKL C32 C32 C CH3 0 -22.521 9.055 17.498 +HKL C26 C26 C CH1 0 -21.030 10.369 15.833 +HKL C27 C27 C CH2 0 -21.203 11.201 14.544 +HKL C28 C28 C CH2 0 -22.183 12.376 14.634 +HKL C29 C29 C C 0 -22.769 12.772 13.310 +HKL O4 O4 O O 0 -22.215 13.472 12.489 +HKL O2 O2 O O 0 -24.004 12.242 13.150 +HKL C30 C30 C CH3 0 -24.754 12.511 11.937 +HKL H6 H6 H H 0 -22.135 0.575 12.495 +HKL H6A H6A H H 0 -23.094 1.596 13.328 +HKL H5 H5 H H 0 -20.467 1.856 12.688 +HKL H3 H3 H H 0 -23.753 3.862 13.208 +HKL H3A H3A H H 0 -23.945 5.262 13.904 +HKL H3B H3B H H 0 -23.869 3.948 14.785 +HKL H22 H22 H H 0 -18.405 11.640 17.407 +HKL H22A H22A H H 0 -18.226 12.112 15.909 +HKL H19 H19 H H 0 -13.179 8.526 16.626 +HKL H19A H19A H H 0 -13.561 10.015 17.019 +HKL H19B H19B H H 0 -13.223 9.654 15.511 +HKL H16 H16 H H 0 -14.134 6.587 15.411 +HKL H13 H13 H H 0 -13.121 4.890 14.139 +HKL H13A H13A H H 0 -13.389 3.425 13.598 +HKL H14 H14 H H 0 -12.162 3.313 15.593 +HKL H14A H14A H H 0 -13.585 2.641 15.826 +HKL H14B H14B H H 0 -13.303 4.112 16.362 +HKL H11 H11 H H 0 -16.624 1.532 13.584 +HKL H11A H11A H H 0 -15.064 1.710 13.708 +HKL H11B H11B H H 0 -15.802 2.143 12.376 +HKL H8 H8 H H 0 -18.549 2.799 13.306 +HKL H34 H34 H H 0 -22.853 6.848 15.213 +HKL H33 H33 H H 0 -22.892 9.354 15.508 +HKL H32 H32 H H 0 -22.983 9.861 17.794 +HKL H32A H32A H H 0 -21.750 8.895 18.074 +HKL H32B H32B H H 0 -23.131 8.297 17.567 +HKL H341 H341 H H 0 -21.020 10.995 16.604 +HKL H27 H27 H H 0 -21.496 10.600 13.818 +HKL H27A H27A H H 0 -20.321 11.556 14.288 +HKL H28 H28 H H 0 -21.713 13.148 15.014 +HKL H28A H28A H H 0 -22.913 12.145 15.250 +HKL H30 H30 H H 0 -24.860 13.470 11.829 +HKL H30A H30A H H 0 -25.629 12.093 12.000 +HKL H30B H30B H H 0 -24.276 12.148 11.174 loop_ _chem_comp_tree.comp_id @@ -102,185 +103,266 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HKL O4 n/a C29 START -HKL C29 O4 C28 . -HKL O2 C29 C30 . -HKL C30 O2 H30 . -HKL H30B C30 . . -HKL H30A C30 . . -HKL H30 C30 . . -HKL C28 C29 C27 . -HKL H28 C28 . . -HKL H28A C28 . . -HKL C27 C28 C26 . -HKL H27 C27 . . -HKL H27A C27 . . -HKL C26 C27 C31 . -HKL H341 C26 . . -HKL C25 C26 C24 . -HKL C24 C25 C22 . -HKL C22 C24 C21 . -HKL H22A C22 . . -HKL H22 C22 . . -HKL C21 C22 O1 . -HKL O1 C21 . . -HKL C31 C26 C33 . -HKL H33 C31 . . -HKL C32 C31 H32 . -HKL H32B C32 . . -HKL H32A C32 . . -HKL H32 C32 . . -HKL C33 C31 N4 . -HKL C34 C33 C1 . -HKL H34 C34 . . -HKL C1 C34 . . -HKL N4 C33 FE . -HKL FE N4 N2 . -HKL N1 FE . . -HKL N3 FE C23 . -HKL C23 N3 . . -HKL N2 FE C9 . -HKL C9 N2 C10 . -HKL C8 C9 C7 . -HKL H8 C8 . . -HKL C7 C8 C4 . -HKL C4 C7 C2 . -HKL C5 C4 C6 . -HKL H5 C5 . . -HKL C6 C5 H6 . -HKL H6A C6 . . -HKL H6 C6 . . -HKL C2 C4 C3 . -HKL C3 C2 H3 . -HKL H3B C3 . . -HKL H3A C3 . . -HKL H3 C3 . . -HKL C10 C9 C12 . -HKL C11 C10 H11 . -HKL H11B C11 . . -HKL H11A C11 . . -HKL H11 C11 . . -HKL C12 C10 C15 . -HKL C13 C12 C14 . -HKL H13 C13 . . -HKL H13A C13 . . -HKL C14 C13 H14 . -HKL H14B C14 . . -HKL H14A C14 . . -HKL H14 C14 . . -HKL C15 C12 C16 . -HKL C16 C15 C17 . -HKL H16 C16 . . -HKL C17 C16 C18 . -HKL C18 C17 C19 . -HKL C20 C18 . . -HKL C19 C18 H19 . -HKL H19B C19 . . -HKL H19A C19 . . -HKL H19 C19 . END -HKL N1 C1 . ADD -HKL N1 C7 . ADD -HKL C1 C2 . ADD -HKL N2 C15 . ADD -HKL C21 C20 . ADD -HKL C20 C23 . ADD -HKL C23 C24 . ADD -HKL C17 N3 . ADD -HKL N4 C25 . ADD +HKL O4 n/a C29 START +HKL C29 O4 C28 . +HKL O2 C29 C30 . +HKL C30 O2 H30 . +HKL H30B C30 . . +HKL H30A C30 . . +HKL H30 C30 . . +HKL C28 C29 C27 . +HKL H28 C28 . . +HKL H28A C28 . . +HKL C27 C28 C26 . +HKL H27 C27 . . +HKL H27A C27 . . +HKL C26 C27 C31 . +HKL H341 C26 . . +HKL C25 C26 C24 . +HKL C24 C25 C22 . +HKL C22 C24 C21 . +HKL H22A C22 . . +HKL H22 C22 . . +HKL C21 C22 O1 . +HKL O1 C21 . . +HKL C31 C26 C33 . +HKL H33 C31 . . +HKL C32 C31 H32 . +HKL H32B C32 . . +HKL H32A C32 . . +HKL H32 C32 . . +HKL C33 C31 N4 . +HKL C34 C33 C1 . +HKL H34 C34 . . +HKL C1 C34 . . +HKL N4 C33 FE . +HKL FE N4 N2 . +HKL N1 FE . . +HKL N3 FE C23 . +HKL C23 N3 . . +HKL N2 FE C9 . +HKL C9 N2 C10 . +HKL C8 C9 C7 . +HKL H8 C8 . . +HKL C7 C8 C4 . +HKL C4 C7 C2 . +HKL C5 C4 C6 . +HKL H5 C5 . . +HKL C6 C5 H6 . +HKL H6A C6 . . +HKL H6 C6 . . +HKL C2 C4 C3 . +HKL C3 C2 H3 . +HKL H3B C3 . . +HKL H3A C3 . . +HKL H3 C3 . . +HKL C10 C9 C12 . +HKL C11 C10 H11 . +HKL H11B C11 . . +HKL H11A C11 . . +HKL H11 C11 . . +HKL C12 C10 C15 . +HKL C13 C12 C14 . +HKL H13 C13 . . +HKL H13A C13 . . +HKL C14 C13 H14 . +HKL H14B C14 . . +HKL H14A C14 . . +HKL H14 C14 . . +HKL C15 C12 C16 . +HKL C16 C15 C17 . +HKL H16 C16 . . +HKL C17 C16 C18 . +HKL C18 C17 C19 . +HKL C20 C18 . . +HKL C19 C18 H19 . +HKL H19B C19 . . +HKL H19A C19 . . +HKL H19 C19 . END +HKL N1 C1 . ADD +HKL N1 C7 . ADD +HKL C1 C2 . ADD +HKL N2 C15 . ADD +HKL C21 C20 . ADD +HKL C20 C23 . ADD +HKL C23 C24 . ADD +HKL C17 N3 . ADD +HKL N4 C25 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HKL N1 N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HKL C1 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){2|C<3>} +HKL C2 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HKL C7 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HKL C6 C(CC[5a]H)(H)2 +HKL C5 C(C[5a]C[5a]2)(CHH)(H) +HKL C4 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HKL C3 C(C[5a]C[5a]2)(H)3 +HKL N2 N[5a](C[5a]C[5a]C)2{2|C<4>} +HKL O1 O(C[5]C[5,5a]C[5]) +HKL C21 C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]HH)(O){1|C<4>,1|N<2>,2|C<3>} +HKL C20 C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){2|C<3>,2|H<1>} +HKL C23 C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a])(C[5]C[5]2){1|C<3>,1|N<2>,1|O<1>,2|C<4>,2|H<1>} +HKL C24 C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]HH){1|H<1>,1|O<1>,2|C<4>,3|C<3>} +HKL C22 C[5](C[5]C[5,5a]C[5])(C[5]C[5,5a]O)(H)2{1|C<3>,1|C<4>,2|N<2>} +HKL C18 C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} +HKL C19 C(C[5a]C[5,5a]C[5a])(H)3 +HKL C17 C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5a]H){2|C<3>} +HKL N3 N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +HKL C16 C(C[5a]C[5a]N[5a])2(H) +HKL C15 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HKL C12 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HKL C13 C(C[5a]C[5a]2)(CH3)(H)2 +HKL C14 C(CC[5a]HH)(H)3 +HKL C10 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HKL C11 C(C[5a]C[5a]2)(H)3 +HKL C9 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HKL C8 C(C[5a]C[5a]N[5a])2(H) +HKL C34 C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +HKL N4 N[5](C[5]C[5]2)(C[5]C[5]C){1|C<3>,2|H<1>,3|C<4>} +HKL C25 C[5](C[5]C[5,5a]C[5])(C[5]C[5]CH)(N[5]C[5]){1|C<4>,1|N<2>,3|C<3>,3|H<1>} +HKL C33 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +HKL C31 C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H){1|C<3>} +HKL C32 C(C[5]C[5]2H)(H)3 +HKL C26 C[5](C[5]C[5]N[5])(C[5]C[5]CH)(CCHH)(H){1|C<4>,2|C<3>} +HKL C27 C(C[5]C[5]2H)(CCHH)(H)2 +HKL C28 C(CC[5]HH)(COO)(H)2 +HKL C29 C(CCHH)(OC)(O) +HKL O4 O(CCO) +HKL O2 O(CH3)(CCO) +HKL C30 C(OC)(H)3 +HKL H6 H(CCH) +HKL H6A H(CCH) +HKL H5 H(CC[5a]C) +HKL H3 H(CC[5a]HH) +HKL H3A H(CC[5a]HH) +HKL H3B H(CC[5a]HH) +HKL H22 H(C[5]C[5]2H) +HKL H22A H(C[5]C[5]2H) +HKL H19 H(CC[5a]HH) +HKL H19A H(CC[5a]HH) +HKL H19B H(CC[5a]HH) +HKL H16 H(CC[5a]2) +HKL H13 H(CC[5a]CH) +HKL H13A H(CC[5a]CH) +HKL H14 H(CCHH) +HKL H14A H(CCHH) +HKL H14B H(CCHH) +HKL H11 H(CC[5a]HH) +HKL H11A H(CC[5a]HH) +HKL H11B H(CC[5a]HH) +HKL H8 H(CC[5a]2) +HKL H34 H(CC[5a]C[5]) +HKL H33 H(C[5]C[5]2C) +HKL H32 H(CC[5]HH) +HKL H32A H(CC[5]HH) +HKL H32B H(CC[5]HH) +HKL H341 H(C[5]C[5]2C) +HKL H27 H(CC[5]CH) +HKL H27A H(CC[5]CH) +HKL H28 H(CCCH) +HKL H28A H(CCCH) +HKL H30 H(CHHO) +HKL H30A H(CHHO) +HKL H30B H(CHHO) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HKL N1 C1 single 1.337 0.020 1.337 0.020 -HKL N1 FE single 2.090 0.020 2.090 0.020 -HKL C1 C34 single 1.483 0.020 1.483 0.020 -HKL C1 C2 double 1.490 0.020 1.490 0.020 -HKL N1 C7 single 1.337 0.020 1.337 0.020 -HKL H6 C6 single 1.082 0.013 0.975 0.010 -HKL H6A C6 single 1.082 0.013 0.975 0.010 -HKL C6 C5 double 1.320 0.020 1.320 0.020 -HKL C5 C4 single 1.483 0.020 1.483 0.020 -HKL H5 C5 single 1.082 0.013 0.975 0.010 -HKL C2 C4 single 1.490 0.020 1.490 0.020 -HKL C4 C7 double 1.490 0.020 1.490 0.020 -HKL C3 C2 single 1.506 0.020 1.506 0.020 -HKL H3 C3 single 1.089 0.010 0.989 0.005 -HKL H3A C3 single 1.089 0.010 0.989 0.005 -HKL H3B C3 single 1.089 0.010 0.989 0.005 -HKL N2 C15 double 1.337 0.020 1.337 0.020 -HKL N2 FE single 2.090 0.020 2.090 0.020 -HKL O1 C21 double 1.285 0.020 1.285 0.020 -HKL C21 C20 single 1.490 0.020 1.490 0.020 -HKL C20 C23 single 1.390 0.020 1.390 0.020 -HKL C23 C24 double 1.490 0.020 1.490 0.020 -HKL C22 C24 single 1.510 0.020 1.510 0.020 -HKL C21 C22 single 1.510 0.020 1.510 0.020 -HKL H22 C22 single 1.089 0.010 0.989 0.005 -HKL H22A C22 single 1.089 0.010 0.989 0.005 -HKL C20 C18 double 1.490 0.020 1.490 0.020 -HKL C19 C18 single 1.506 0.020 1.506 0.020 -HKL H19 C19 single 1.089 0.010 0.989 0.005 -HKL H19A C19 single 1.089 0.010 0.989 0.005 -HKL H19B C19 single 1.089 0.010 0.989 0.005 -HKL C18 C17 single 1.490 0.020 1.490 0.020 -HKL C23 N3 single 1.395 0.020 1.395 0.020 -HKL C17 N3 single 1.337 0.020 1.337 0.020 -HKL C17 C16 double 1.483 0.020 1.483 0.020 -HKL H16 C16 single 1.082 0.013 0.975 0.010 -HKL C16 C15 single 1.483 0.020 1.483 0.020 -HKL C15 C12 single 1.490 0.020 1.490 0.020 -HKL C13 C12 single 1.510 0.020 1.510 0.020 -HKL C14 C13 single 1.513 0.020 1.513 0.020 -HKL H13 C13 single 1.089 0.010 0.989 0.005 -HKL H13A C13 single 1.089 0.010 0.989 0.005 -HKL H14 C14 single 1.089 0.010 0.989 0.005 -HKL H14A C14 single 1.089 0.010 0.989 0.005 -HKL H14B C14 single 1.089 0.010 0.989 0.005 -HKL C12 C10 double 1.490 0.020 1.490 0.020 -HKL C10 C9 single 1.490 0.020 1.490 0.020 -HKL C11 C10 single 1.506 0.020 1.506 0.020 -HKL H11 C11 single 1.089 0.010 0.989 0.005 -HKL H11A C11 single 1.089 0.010 0.989 0.005 -HKL H11B C11 single 1.089 0.010 0.989 0.005 -HKL C9 N2 single 1.337 0.020 1.337 0.020 -HKL C7 C8 single 1.483 0.020 1.483 0.020 -HKL C8 C9 double 1.483 0.020 1.483 0.020 -HKL H8 C8 single 1.082 0.013 0.975 0.010 -HKL C34 C33 double 1.340 0.020 1.340 0.020 -HKL H34 C34 single 1.082 0.013 0.975 0.010 -HKL N3 FE single 2.090 0.020 2.090 0.020 -HKL FE N4 single 1.855 0.020 1.855 0.020 -HKL N4 C33 single 1.330 0.020 1.330 0.020 -HKL N4 C25 double 1.260 0.020 1.260 0.020 -HKL C24 C25 single 1.490 0.020 1.490 0.020 -HKL C25 C26 single 1.500 0.020 1.500 0.020 -HKL C33 C31 single 1.500 0.020 1.500 0.020 -HKL C32 C31 single 1.524 0.020 1.524 0.020 -HKL H32 C32 single 1.089 0.010 0.989 0.005 -HKL H32A C32 single 1.089 0.010 0.989 0.005 -HKL H32B C32 single 1.089 0.010 0.989 0.005 -HKL C31 C26 single 1.524 0.020 1.524 0.020 -HKL C26 C27 single 1.524 0.020 1.524 0.020 -HKL H27 C27 single 1.089 0.010 0.989 0.005 -HKL H27A C27 single 1.089 0.010 0.989 0.005 -HKL C27 C28 single 1.524 0.020 1.524 0.020 -HKL H28 C28 single 1.089 0.010 0.989 0.005 -HKL H28A C28 single 1.089 0.010 0.989 0.005 -HKL C28 C29 single 1.510 0.020 1.510 0.020 -HKL C29 O4 deloc 1.220 0.020 1.220 0.020 -HKL O2 C29 deloc 1.454 0.020 1.454 0.020 -HKL C30 O2 single 1.426 0.020 1.426 0.020 -HKL H30 C30 single 1.089 0.010 0.989 0.005 -HKL H30A C30 single 1.089 0.010 0.989 0.005 -HKL H30B C30 single 1.089 0.010 0.989 0.005 -HKL H33 C31 single 1.089 0.010 0.989 0.005 -HKL H341 C26 single 1.089 0.010 0.989 0.005 +HKL N1 FE SINGLE n 1.99 0.03 1.99 0.03 +HKL N2 FE SINGLE n 1.99 0.03 1.99 0.03 +HKL FE N3 SINGLE n 1.99 0.03 1.99 0.03 +HKL FE N4 SINGLE n 1.99 0.03 1.99 0.03 +HKL N1 C1 SINGLE y 1.350 0.0200 1.350 0.0200 +HKL C1 C34 DOUBLE n 1.435 0.0190 1.435 0.0190 +HKL C1 C2 SINGLE y 1.379 0.0175 1.379 0.0175 +HKL N1 C7 SINGLE y 1.388 0.0142 1.388 0.0142 +HKL C6 C5 DOUBLE n 1.306 0.0200 1.306 0.0200 +HKL C5 C4 SINGLE n 1.456 0.0200 1.456 0.0200 +HKL C2 C4 DOUBLE y 1.401 0.0200 1.401 0.0200 +HKL C7 C4 SINGLE y 1.388 0.0111 1.388 0.0111 +HKL C2 C3 SINGLE n 1.500 0.0100 1.500 0.0100 +HKL N2 C15 SINGLE y 1.350 0.0200 1.350 0.0200 +HKL O1 C21 DOUBLE n 1.209 0.0122 1.209 0.0122 +HKL C21 C20 SINGLE n 1.459 0.0145 1.459 0.0145 +HKL C20 C23 DOUBLE y 1.395 0.0200 1.395 0.0200 +HKL C23 C24 SINGLE n 1.461 0.0200 1.461 0.0200 +HKL C24 C22 SINGLE n 1.507 0.0156 1.507 0.0156 +HKL C21 C22 SINGLE n 1.541 0.0103 1.541 0.0103 +HKL C20 C18 SINGLE y 1.421 0.0200 1.421 0.0200 +HKL C18 C19 SINGLE n 1.493 0.0100 1.493 0.0100 +HKL C18 C17 DOUBLE y 1.403 0.0200 1.403 0.0200 +HKL C23 N3 SINGLE y 1.388 0.0200 1.388 0.0200 +HKL C17 N3 SINGLE y 1.388 0.0200 1.388 0.0200 +HKL C17 C16 SINGLE n 1.393 0.0200 1.393 0.0200 +HKL C16 C15 DOUBLE n 1.393 0.0200 1.393 0.0200 +HKL C15 C12 SINGLE y 1.374 0.0147 1.374 0.0147 +HKL C12 C13 SINGLE n 1.502 0.0103 1.502 0.0103 +HKL C13 C14 SINGLE n 1.522 0.0170 1.522 0.0170 +HKL C12 C10 DOUBLE y 1.361 0.0149 1.361 0.0149 +HKL C10 C9 SINGLE y 1.361 0.0165 1.361 0.0165 +HKL C10 C11 SINGLE n 1.501 0.0106 1.501 0.0106 +HKL N2 C9 DOUBLE y 1.350 0.0200 1.350 0.0200 +HKL C7 C8 DOUBLE n 1.407 0.0200 1.407 0.0200 +HKL C9 C8 SINGLE n 1.393 0.0200 1.393 0.0200 +HKL C34 C33 SINGLE n 1.393 0.0200 1.393 0.0200 +HKL N4 C33 DOUBLE n 1.349 0.0124 1.349 0.0124 +HKL N4 C25 SINGLE n 1.369 0.0152 1.369 0.0152 +HKL C24 C25 DOUBLE n 1.381 0.0100 1.381 0.0100 +HKL C25 C26 SINGLE n 1.510 0.0135 1.510 0.0135 +HKL C33 C31 SINGLE n 1.522 0.0143 1.522 0.0143 +HKL C31 C32 SINGLE n 1.522 0.0172 1.522 0.0172 +HKL C31 C26 SINGLE n 1.558 0.0100 1.558 0.0100 +HKL C26 C27 SINGLE n 1.530 0.0133 1.530 0.0133 +HKL C27 C28 SINGLE n 1.526 0.0118 1.526 0.0118 +HKL C28 C29 SINGLE n 1.498 0.0167 1.498 0.0167 +HKL C29 O4 DOUBLE n 1.205 0.0181 1.205 0.0181 +HKL C29 O2 SINGLE n 1.333 0.0200 1.333 0.0200 +HKL O2 C30 SINGLE n 1.447 0.0133 1.447 0.0133 +HKL C6 H6 SINGLE n 1.085 0.0150 0.943 0.0100 +HKL C6 H6A SINGLE n 1.085 0.0150 0.943 0.0100 +HKL C5 H5 SINGLE n 1.085 0.0150 0.945 0.0100 +HKL C3 H3 SINGLE n 1.092 0.0100 0.971 0.0135 +HKL C3 H3A SINGLE n 1.092 0.0100 0.971 0.0135 +HKL C3 H3B SINGLE n 1.092 0.0100 0.971 0.0135 +HKL C22 H22 SINGLE n 1.092 0.0100 0.972 0.0188 +HKL C22 H22A SINGLE n 1.092 0.0100 0.972 0.0188 +HKL C19 H19 SINGLE n 1.092 0.0100 0.972 0.0113 +HKL C19 H19A SINGLE n 1.092 0.0100 0.972 0.0113 +HKL C19 H19B SINGLE n 1.092 0.0100 0.972 0.0113 +HKL C16 H16 SINGLE n 1.085 0.0150 0.948 0.0107 +HKL C13 H13 SINGLE n 1.092 0.0100 0.985 0.0107 +HKL C13 H13A SINGLE n 1.092 0.0100 0.985 0.0107 +HKL C14 H14 SINGLE n 1.092 0.0100 0.975 0.0134 +HKL C14 H14A SINGLE n 1.092 0.0100 0.975 0.0134 +HKL C14 H14B SINGLE n 1.092 0.0100 0.975 0.0134 +HKL C11 H11 SINGLE n 1.092 0.0100 0.971 0.0135 +HKL C11 H11A SINGLE n 1.092 0.0100 0.971 0.0135 +HKL C11 H11B SINGLE n 1.092 0.0100 0.971 0.0135 +HKL C8 H8 SINGLE n 1.085 0.0150 0.948 0.0107 +HKL C34 H34 SINGLE n 1.085 0.0150 0.944 0.0100 +HKL C31 H33 SINGLE n 1.092 0.0100 0.994 0.0103 +HKL C32 H32 SINGLE n 1.092 0.0100 0.975 0.0200 +HKL C32 H32A SINGLE n 1.092 0.0100 0.975 0.0200 +HKL C32 H32B SINGLE n 1.092 0.0100 0.975 0.0200 +HKL C26 H341 SINGLE n 1.092 0.0100 0.992 0.0161 +HKL C27 H27 SINGLE n 1.092 0.0100 0.985 0.0191 +HKL C27 H27A SINGLE n 1.092 0.0100 0.985 0.0191 +HKL C28 H28 SINGLE n 1.092 0.0100 0.981 0.0172 +HKL C28 H28A SINGLE n 1.092 0.0100 0.981 0.0172 +HKL C30 H30 SINGLE n 1.092 0.0100 0.971 0.0163 +HKL C30 H30A SINGLE n 1.092 0.0100 0.971 0.0163 +HKL C30 H30B SINGLE n 1.092 0.0100 0.971 0.0163 loop_ _chem_comp_angle.comp_id @@ -289,163 +371,163 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HKL O4 C29 O2 119.000 3.000 -HKL O4 C29 C28 120.500 3.000 -HKL O2 C29 C28 120.000 3.000 -HKL C29 O2 C30 120.000 3.000 -HKL O2 C30 H30B 109.470 3.000 -HKL O2 C30 H30A 109.470 3.000 -HKL O2 C30 H30 109.470 3.000 -HKL H30B C30 H30A 109.470 3.000 -HKL H30B C30 H30 109.470 3.000 -HKL H30A C30 H30 109.470 3.000 -HKL C29 C28 H28 109.470 3.000 -HKL C29 C28 H28A 109.470 3.000 -HKL C29 C28 C27 109.470 3.000 -HKL H28 C28 H28A 107.900 3.000 -HKL H28 C28 C27 109.470 3.000 -HKL H28A C28 C27 109.470 3.000 -HKL C28 C27 H27 109.470 3.000 -HKL C28 C27 H27A 109.470 3.000 -HKL C28 C27 C26 111.000 3.000 -HKL H27 C27 H27A 107.900 3.000 -HKL H27 C27 C26 109.470 3.000 -HKL H27A C27 C26 109.470 3.000 -HKL C27 C26 H341 108.340 3.000 -HKL C27 C26 C25 109.470 3.000 -HKL C27 C26 C31 111.000 3.000 -HKL H341 C26 C25 108.810 3.000 -HKL H341 C26 C31 108.340 3.000 -HKL C25 C26 C31 109.470 3.000 -HKL C26 C25 C24 120.000 3.000 -HKL C26 C25 N4 116.500 3.000 -HKL C24 C25 N4 120.000 3.000 -HKL C25 C24 C22 108.000 3.000 -HKL C25 C24 C23 108.000 3.000 -HKL C22 C24 C23 108.000 3.000 -HKL C24 C22 H22A 109.470 3.000 -HKL C24 C22 H22 109.470 3.000 -HKL C24 C22 C21 109.500 3.000 -HKL H22A C22 H22 107.900 3.000 -HKL H22A C22 C21 109.470 3.000 -HKL H22 C22 C21 109.470 3.000 -HKL C22 C21 O1 108.000 3.000 -HKL C22 C21 C20 108.000 3.000 -HKL O1 C21 C20 108.000 3.000 -HKL C26 C31 H33 108.340 3.000 -HKL C26 C31 C32 111.000 3.000 -HKL C26 C31 C33 109.470 3.000 -HKL H33 C31 C32 108.340 3.000 -HKL H33 C31 C33 108.810 3.000 -HKL C32 C31 C33 109.470 3.000 -HKL C31 C32 H32B 109.470 3.000 -HKL C31 C32 H32A 109.470 3.000 -HKL C31 C32 H32 109.470 3.000 -HKL H32B C32 H32A 109.470 3.000 -HKL H32B C32 H32 109.470 3.000 -HKL H32A C32 H32 109.470 3.000 -HKL C31 C33 C34 120.000 3.000 -HKL C31 C33 N4 116.500 3.000 -HKL C34 C33 N4 116.500 3.000 -HKL C33 C34 H34 120.000 3.000 -HKL C33 C34 C1 120.000 3.000 -HKL H34 C34 C1 120.000 3.000 -HKL C34 C1 N1 108.000 3.000 -HKL C34 C1 C2 117.000 3.000 -HKL N1 C1 C2 108.000 3.000 -HKL C33 N4 FE 120.000 3.000 -HKL C33 N4 C25 120.000 3.000 -HKL FE N4 C25 120.000 3.000 -HKL N4 FE N1 90.000 3.000 -HKL N4 FE N3 90.000 3.000 -HKL N4 FE N2 180.000 3.000 -HKL N1 FE N3 180.000 3.000 -HKL N1 FE N2 90.000 3.000 -HKL N3 FE N2 90.000 3.000 -HKL FE N1 C1 126.000 3.000 -HKL FE N1 C7 126.000 3.000 -HKL C1 N1 C7 108.000 3.000 -HKL FE N3 C23 108.000 3.000 -HKL FE N3 C17 126.000 3.000 -HKL C23 N3 C17 108.000 3.000 -HKL N3 C23 C20 108.000 3.000 -HKL N3 C23 C24 108.000 3.000 -HKL C20 C23 C24 108.000 3.000 -HKL FE N2 C9 126.000 3.000 -HKL FE N2 C15 126.000 3.000 -HKL C9 N2 C15 108.000 3.000 -HKL N2 C9 C8 108.000 3.000 -HKL N2 C9 C10 108.000 3.000 -HKL C8 C9 C10 117.000 3.000 -HKL C9 C8 H8 120.000 3.000 -HKL C9 C8 C7 120.000 3.000 -HKL H8 C8 C7 120.000 3.000 -HKL C8 C7 C4 117.000 3.000 -HKL C8 C7 N1 108.000 3.000 -HKL C4 C7 N1 108.000 3.000 -HKL C7 C4 C5 117.000 3.000 -HKL C7 C4 C2 108.000 3.000 -HKL C5 C4 C2 117.000 3.000 -HKL C4 C5 H5 120.000 3.000 -HKL C4 C5 C6 120.000 3.000 -HKL H5 C5 C6 120.000 3.000 -HKL C5 C6 H6A 120.000 3.000 -HKL C5 C6 H6 120.000 3.000 -HKL H6A C6 H6 120.000 3.000 -HKL C4 C2 C3 126.000 3.000 -HKL C4 C2 C1 108.000 3.000 -HKL C3 C2 C1 126.000 3.000 -HKL C2 C3 H3B 109.470 3.000 -HKL C2 C3 H3A 109.470 3.000 -HKL C2 C3 H3 109.470 3.000 -HKL H3B C3 H3A 109.470 3.000 -HKL H3B C3 H3 109.470 3.000 -HKL H3A C3 H3 109.470 3.000 -HKL C9 C10 C11 126.000 3.000 -HKL C9 C10 C12 108.000 3.000 -HKL C11 C10 C12 126.000 3.000 -HKL C10 C11 H11B 109.470 3.000 -HKL C10 C11 H11A 109.470 3.000 -HKL C10 C11 H11 109.470 3.000 -HKL H11B C11 H11A 109.470 3.000 -HKL H11B C11 H11 109.470 3.000 -HKL H11A C11 H11 109.470 3.000 -HKL C10 C12 C13 126.000 3.000 -HKL C10 C12 C15 108.000 3.000 -HKL C13 C12 C15 126.000 3.000 -HKL C12 C13 H13 109.470 3.000 -HKL C12 C13 H13A 109.470 3.000 -HKL C12 C13 C14 109.470 3.000 -HKL H13 C13 H13A 107.900 3.000 -HKL H13 C13 C14 109.470 3.000 -HKL H13A C13 C14 109.470 3.000 -HKL C13 C14 H14B 109.470 3.000 -HKL C13 C14 H14A 109.470 3.000 -HKL C13 C14 H14 109.470 3.000 -HKL H14B C14 H14A 109.470 3.000 -HKL H14B C14 H14 109.470 3.000 -HKL H14A C14 H14 109.470 3.000 -HKL C12 C15 C16 117.000 3.000 -HKL C12 C15 N2 108.000 3.000 -HKL C16 C15 N2 108.000 3.000 -HKL C15 C16 H16 120.000 3.000 -HKL C15 C16 C17 120.000 3.000 -HKL H16 C16 C17 120.000 3.000 -HKL C16 C17 C18 117.000 3.000 -HKL C16 C17 N3 108.000 3.000 -HKL C18 C17 N3 108.000 3.000 -HKL C17 C18 C20 108.000 3.000 -HKL C17 C18 C19 126.000 3.000 -HKL C20 C18 C19 108.000 3.000 -HKL C18 C20 C21 108.000 3.000 -HKL C18 C20 C23 108.000 3.000 -HKL C21 C20 C23 108.000 3.000 -HKL C18 C19 H19B 109.470 3.000 -HKL C18 C19 H19A 109.470 3.000 -HKL C18 C19 H19 109.470 3.000 -HKL H19B C19 H19A 109.470 3.000 -HKL H19B C19 H19 109.470 3.000 -HKL H19A C19 H19 109.470 3.000 +HKL FE N1 C1 127.1020 5.0 +HKL FE N1 C7 127.1020 5.0 +HKL FE N2 C15 127.3755 5.0 +HKL FE N2 C9 127.3755 5.0 +HKL FE N3 C23 126.8340 5.0 +HKL FE N3 C17 126.8340 5.0 +HKL FE N4 C33 125.9545 5.0 +HKL FE N4 C25 125.9545 5.0 +HKL C1 N1 C7 105.796 3.00 +HKL N1 C1 C34 122.477 3.00 +HKL N1 C1 C2 109.291 1.50 +HKL C34 C1 C2 128.232 3.00 +HKL C1 C2 C4 108.186 3.00 +HKL C1 C2 C3 126.778 1.50 +HKL C4 C2 C3 125.036 3.00 +HKL N1 C7 C4 109.294 2.29 +HKL N1 C7 C8 121.757 3.00 +HKL C4 C7 C8 128.949 3.00 +HKL C5 C6 H6 119.970 1.50 +HKL C5 C6 H6A 119.970 1.50 +HKL H6 C6 H6A 120.061 1.50 +HKL C6 C5 C4 127.109 3.00 +HKL C6 C5 H5 116.872 2.59 +HKL C4 C5 H5 116.019 1.61 +HKL C5 C4 C2 125.770 3.00 +HKL C5 C4 C7 126.798 3.00 +HKL C2 C4 C7 107.432 3.00 +HKL C2 C3 H3 109.572 1.50 +HKL C2 C3 H3A 109.572 1.50 +HKL C2 C3 H3B 109.572 1.50 +HKL H3 C3 H3A 109.322 1.87 +HKL H3 C3 H3B 109.322 1.87 +HKL H3A C3 H3B 109.322 1.87 +HKL C15 N2 C9 105.249 3.00 +HKL O1 C21 C20 129.957 1.50 +HKL O1 C21 C22 124.226 1.50 +HKL C20 C21 C22 105.816 1.50 +HKL C21 C20 C23 108.596 3.00 +HKL C21 C20 C18 143.238 2.44 +HKL C23 C20 C18 108.166 3.00 +HKL C20 C23 C24 112.932 3.00 +HKL C20 C23 N3 108.723 3.00 +HKL C24 C23 N3 138.344 3.00 +HKL C23 C24 C22 105.808 1.50 +HKL C23 C24 C25 128.307 3.00 +HKL C22 C24 C25 125.885 3.00 +HKL C24 C22 C21 105.536 1.50 +HKL C24 C22 H22 110.721 1.50 +HKL C24 C22 H22A 110.721 1.50 +HKL C21 C22 H22 110.465 1.50 +HKL C21 C22 H22A 110.465 1.50 +HKL H22 C22 H22A 108.910 1.50 +HKL C20 C18 C19 126.034 2.54 +HKL C20 C18 C17 107.688 3.00 +HKL C19 C18 C17 126.278 3.00 +HKL C18 C19 H19 109.553 1.50 +HKL C18 C19 H19A 109.553 1.50 +HKL C18 C19 H19B 109.553 1.50 +HKL H19 C19 H19A 109.464 1.50 +HKL H19 C19 H19B 109.464 1.50 +HKL H19A C19 H19B 109.464 1.50 +HKL C18 C17 N3 109.090 1.50 +HKL C18 C17 C16 128.332 3.00 +HKL N3 C17 C16 122.578 3.00 +HKL C23 N3 C17 106.332 3.00 +HKL C17 C16 C15 124.237 3.00 +HKL C17 C16 H16 117.882 3.00 +HKL C15 C16 H16 117.882 3.00 +HKL N2 C15 C16 122.751 3.00 +HKL N2 C15 C12 108.743 1.50 +HKL C16 C15 C12 128.506 3.00 +HKL C15 C12 C13 125.476 3.00 +HKL C15 C12 C10 108.632 3.00 +HKL C13 C12 C10 125.891 1.50 +HKL C12 C13 C14 112.705 1.50 +HKL C12 C13 H13 109.068 1.50 +HKL C12 C13 H13A 109.068 1.50 +HKL C14 C13 H13 108.996 1.50 +HKL C14 C13 H13A 108.996 1.50 +HKL H13 C13 H13A 107.849 1.50 +HKL C13 C14 H14 109.532 1.50 +HKL C13 C14 H14A 109.532 1.50 +HKL C13 C14 H14B 109.532 1.50 +HKL H14 C14 H14A 109.323 2.47 +HKL H14 C14 H14B 109.323 2.47 +HKL H14A C14 H14B 109.323 2.47 +HKL C12 C10 C9 108.632 3.00 +HKL C12 C10 C11 124.744 3.00 +HKL C9 C10 C11 126.624 1.50 +HKL C10 C11 H11 109.572 1.50 +HKL C10 C11 H11A 109.572 1.50 +HKL C10 C11 H11B 109.572 1.50 +HKL H11 C11 H11A 109.322 1.87 +HKL H11 C11 H11B 109.322 1.87 +HKL H11A C11 H11B 109.322 1.87 +HKL C10 C9 N2 108.743 1.50 +HKL C10 C9 C8 128.506 3.00 +HKL N2 C9 C8 122.751 3.00 +HKL C7 C8 C9 124.237 3.00 +HKL C7 C8 H8 117.882 3.00 +HKL C9 C8 H8 117.882 3.00 +HKL C1 C34 C33 126.280 3.00 +HKL C1 C34 H34 116.999 3.00 +HKL C33 C34 H34 116.721 1.50 +HKL C33 N4 C25 108.091 1.50 +HKL N4 C25 C24 120.852 1.50 +HKL N4 C25 C26 113.172 1.50 +HKL C24 C25 C26 125.976 1.50 +HKL C34 C33 N4 124.242 1.50 +HKL C34 C33 C31 122.183 2.05 +HKL N4 C33 C31 113.574 1.50 +HKL C33 C31 C32 112.951 1.50 +HKL C33 C31 C26 101.953 1.50 +HKL C33 C31 H33 110.632 3.00 +HKL C32 C31 C26 112.414 1.50 +HKL C32 C31 H33 106.927 3.00 +HKL C26 C31 H33 110.907 3.00 +HKL C31 C32 H32 109.886 1.50 +HKL C31 C32 H32A 109.886 1.50 +HKL C31 C32 H32B 109.886 1.50 +HKL H32 C32 H32A 109.374 2.18 +HKL H32 C32 H32B 109.374 2.18 +HKL H32A C32 H32B 109.374 2.18 +HKL C25 C26 C31 101.706 1.50 +HKL C25 C26 C27 112.476 3.00 +HKL C25 C26 H341 110.823 3.00 +HKL C31 C26 C27 112.326 3.00 +HKL C31 C26 H341 110.493 3.00 +HKL C27 C26 H341 108.352 2.14 +HKL C26 C27 C28 114.776 1.50 +HKL C26 C27 H27 108.647 1.50 +HKL C26 C27 H27A 108.647 1.50 +HKL C28 C27 H27 108.901 1.50 +HKL C28 C27 H27A 108.901 1.50 +HKL H27 C27 H27A 107.711 1.50 +HKL C27 C28 C29 112.753 3.00 +HKL C27 C28 H28 108.907 1.50 +HKL C27 C28 H28A 108.907 1.50 +HKL C29 C28 H28 108.908 1.50 +HKL C29 C28 H28A 108.908 1.50 +HKL H28 C28 H28A 107.539 1.50 +HKL C28 C29 O4 125.479 1.50 +HKL C28 C29 O2 111.429 1.71 +HKL O4 C29 O2 123.102 1.50 +HKL C29 O2 C30 115.992 2.02 +HKL O2 C30 H30 109.391 1.50 +HKL O2 C30 H30A 109.391 1.50 +HKL O2 C30 H30B 109.391 1.50 +HKL H30 C30 H30A 109.526 2.98 +HKL H30 C30 H30B 109.526 2.98 +HKL H30A C30 H30B 109.526 2.98 +HKL N1 FE N2 89.93 5.67 +HKL N1 FE N4 89.93 5.67 +HKL N1 FE N3 175.1 7.51 +HKL N2 FE N4 175.1 7.51 +HKL N2 FE N3 89.93 5.67 +HKL N4 FE N3 89.93 5.67 loop_ _chem_comp_tor.comp_id @@ -457,54 +539,50 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HKL var_1 O4 C29 O2 C30 9.138 20.000 1 -HKL var_2 C29 O2 C30 H30 -109.313 20.000 1 -HKL var_3 O4 C29 C28 C27 -2.673 20.000 3 -HKL var_4 C29 C28 C27 C26 -165.193 20.000 3 -HKL var_5 C28 C27 C26 C31 52.623 20.000 3 -HKL var_6 C27 C26 C25 C24 90.000 20.000 3 -HKL var_7 C26 C25 C24 C22 0.000 20.000 1 -HKL CONST_1 C25 C24 C22 C21 180.000 0.000 0 -HKL CONST_2 C24 C22 C21 O1 180.000 0.000 0 -HKL CONST_3 C22 C21 C20 C18 180.000 0.000 0 -HKL var_8 C27 C26 C31 C33 90.000 20.000 3 -HKL var_9 C26 C31 C32 H32 -45.968 20.000 3 -HKL var_10 C26 C31 C33 N4 30.000 20.000 3 -HKL var_11 C31 C33 C34 C1 180.000 20.000 1 -HKL var_12 C33 C34 C1 N1 0.000 20.000 1 -HKL CONST_4 C34 C1 C2 C4 180.000 0.000 0 -HKL CONST_5 C31 C33 N4 FE 180.000 0.000 0 -HKL CONST_6 C33 N4 C25 C26 0.000 0.000 0 -HKL var_13 C33 N4 FE N1 0.000 20.000 1 -HKL var_14 C1 N1 FE N4 0.000 20.000 1 -HKL CONST_7 FE N1 C1 C34 0.000 0.000 0 -HKL CONST_8 FE N1 C7 C8 0.000 0.000 0 -HKL var_15 C23 N3 FE N4 0.000 20.000 1 -HKL CONST_9 FE N3 C23 C20 180.000 0.000 0 -HKL CONST_10 N3 C23 C24 C25 0.000 0.000 0 -HKL var_16 C9 N2 FE N1 0.000 20.000 1 -HKL CONST_11 FE N2 C15 C12 180.000 0.000 0 -HKL CONST_12 FE N2 C9 C10 180.000 0.000 0 -HKL var_17 N2 C9 C8 C7 0.000 20.000 1 -HKL var_18 C9 C8 C7 C4 180.000 20.000 1 -HKL CONST_13 C8 C7 C4 C2 180.000 0.000 0 -HKL var_19 C7 C4 C5 C6 102.983 20.000 1 -HKL CONST_14 C4 C5 C6 H6 -0.017 0.000 0 -HKL CONST_15 C7 C4 C2 C3 180.000 0.000 0 -HKL var_20 C4 C2 C3 H3 111.671 20.000 1 -HKL CONST_16 N2 C9 C10 C12 0.000 0.000 0 -HKL var_21 C9 C10 C11 H11 82.112 20.000 1 -HKL CONST_17 C9 C10 C12 C15 0.000 0.000 0 -HKL var_22 C10 C12 C13 C14 -87.126 20.000 2 -HKL var_23 C12 C13 C14 H14 97.569 20.000 3 -HKL CONST_18 C10 C12 C15 C16 180.000 0.000 0 -HKL var_24 C12 C15 C16 C17 180.000 20.000 1 -HKL var_25 C15 C16 C17 C18 180.000 20.000 1 -HKL CONST_19 C16 C17 N3 FE 0.000 0.000 0 -HKL CONST_20 C16 C17 C18 C19 0.000 0.000 0 -HKL CONST_21 C17 C18 C20 C21 180.000 0.000 0 -HKL CONST_22 C18 C20 C23 N3 0.000 0.000 0 -HKL var_26 C17 C18 C19 H19 66.083 20.000 1 +HKL const_0 C34 C1 N1 C7 180.000 0.0 1 +HKL const_1 C8 C7 N1 C1 180.000 0.0 1 +HKL sp2_sp2_1 C23 C20 C21 O1 180.000 5.0 1 +HKL sp2_sp3_1 O1 C21 C22 C24 180.000 20.0 6 +HKL const_2 C21 C20 C23 C24 0.000 0.0 1 +HKL const_3 C19 C18 C20 C21 0.000 0.0 1 +HKL sp2_sp2_2 C20 C23 C24 C22 0.000 5.0 1 +HKL const_4 C20 C23 N3 C17 0.000 0.0 1 +HKL sp2_sp3_2 C23 C24 C22 C21 0.000 20.0 6 +HKL sp2_sp2_3 C23 C24 C25 N4 180.000 5.0 2 +HKL sp2_sp3_3 C20 C18 C19 H19 150.000 20.0 6 +HKL const_5 C16 C17 C18 C19 0.000 0.0 1 +HKL const_6 C16 C17 N3 C23 180.000 0.0 1 +HKL sp2_sp2_4 C15 C16 C17 C18 180.000 5.0 2 +HKL sp2_sp2_5 N2 C15 C16 C17 0.000 5.0 2 +HKL const_7 C34 C1 C2 C3 0.000 0.0 1 +HKL sp2_sp2_6 N1 C1 C34 C33 0.000 5.0 2 +HKL const_8 C13 C12 C15 C16 0.000 0.0 1 +HKL sp2_sp3_4 C15 C12 C13 C14 -90.000 20.0 6 +HKL const_9 C11 C10 C12 C13 0.000 0.0 1 +HKL sp3_sp3_1 C12 C13 C14 H14 180.000 10.0 3 +HKL sp2_sp3_5 C12 C10 C11 H11 150.000 20.0 6 +HKL const_10 C11 C10 C9 C8 0.000 0.0 1 +HKL sp2_sp2_7 C7 C8 C9 C10 180.000 5.0 2 +HKL sp2_sp2_8 N4 C33 C34 C1 0.000 5.0 2 +HKL sp2_sp2_9 C24 C25 N4 C33 180.000 5.0 1 +HKL sp2_sp2_10 C34 C33 N4 C25 180.000 5.0 1 +HKL const_11 C3 C2 C4 C5 0.000 0.0 1 +HKL sp2_sp3_6 C1 C2 C3 H3 150.000 20.0 6 +HKL sp2_sp3_7 N4 C25 C26 C27 120.000 20.0 6 +HKL sp2_sp3_8 C34 C33 C31 C32 -60.000 20.0 6 +HKL sp3_sp3_2 C33 C31 C32 H32 180.000 10.0 3 +HKL sp3_sp3_3 C27 C26 C31 C32 60.000 10.0 3 +HKL sp3_sp3_4 C25 C26 C27 C28 180.000 10.0 3 +HKL sp3_sp3_5 C26 C27 C28 C29 180.000 10.0 3 +HKL sp2_sp3_9 O4 C29 C28 C27 120.000 20.0 6 +HKL sp2_sp2_11 C28 C29 O2 C30 180.000 5.0 2 +HKL sp2_sp3_10 H30 C30 O2 C29 -60.000 20.0 3 +HKL sp2_sp2_12 N1 C7 C8 C9 0.000 5.0 2 +HKL const_12 C5 C4 C7 C8 0.000 0.0 1 +HKL sp2_sp2_13 C4 C5 C6 H6 180.000 5.0 2 +HKL sp2_sp2_14 C2 C4 C5 C6 180.000 5.0 2 +HKL const_13 C16 C15 N2 C9 180.000 0.0 1 +HKL const_14 C8 C9 N2 C15 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -514,86 +592,136 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -HKL chir_01 C31 C33 C32 C26 negativ -HKL chir_02 C26 C25 C31 C27 positiv -HKL chir_03 FE N4 N2 N1 cross2 +HKL chir_1 C31 C33 C26 C32 positive +HKL chir_2 C26 C25 C31 C27 positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HKL plan-1 N1 0.020 -HKL plan-1 C1 0.020 -HKL plan-1 C7 0.020 -HKL plan-1 FE 0.020 -HKL plan-1 C2 0.020 -HKL plan-1 C4 0.020 -HKL plan-1 C34 0.020 -HKL plan-1 C3 0.020 -HKL plan-1 C8 0.020 -HKL plan-1 C5 0.020 -HKL plan-1 H34 0.020 -HKL plan-1 H8 0.020 -HKL plan-1 H5 0.020 -HKL plan-2 C6 0.020 -HKL plan-2 C5 0.020 -HKL plan-2 H6 0.020 -HKL plan-2 H6A 0.020 -HKL plan-2 C4 0.020 -HKL plan-2 H5 0.020 -HKL plan-3 N2 0.020 -HKL plan-3 C15 0.020 -HKL plan-3 C9 0.020 -HKL plan-3 FE 0.020 -HKL plan-3 C12 0.020 -HKL plan-3 C10 0.020 -HKL plan-3 C16 0.020 -HKL plan-3 C13 0.020 -HKL plan-3 C11 0.020 -HKL plan-3 C8 0.020 -HKL plan-3 H16 0.020 -HKL plan-3 H8 0.020 -HKL plan-4 C21 0.020 -HKL plan-4 O1 0.020 -HKL plan-4 C20 0.020 -HKL plan-4 C22 0.020 -HKL plan-4 C24 0.020 -HKL plan-4 C23 0.020 -HKL plan-4 C18 0.020 -HKL plan-4 C17 0.020 -HKL plan-4 N3 0.020 -HKL plan-4 C25 0.020 -HKL plan-4 C19 0.020 -HKL plan-4 C16 0.020 -HKL plan-4 FE 0.020 -HKL plan-4 H16 0.020 -HKL plan-5 C16 0.020 -HKL plan-5 C17 0.020 -HKL plan-5 C15 0.020 -HKL plan-5 H16 0.020 -HKL plan-6 C8 0.020 -HKL plan-6 C7 0.020 -HKL plan-6 C9 0.020 -HKL plan-6 H8 0.020 -HKL plan-7 C34 0.020 -HKL plan-7 C1 0.020 -HKL plan-7 C33 0.020 -HKL plan-7 H34 0.020 -HKL plan-8 N4 0.020 -HKL plan-8 FE 0.020 -HKL plan-8 C25 0.020 -HKL plan-8 C33 0.020 -HKL plan-9 C25 0.020 -HKL plan-9 C24 0.020 -HKL plan-9 N4 0.020 -HKL plan-9 C26 0.020 +HKL plan-14 FE 0.060 +HKL plan-14 N1 0.060 +HKL plan-14 C1 0.060 +HKL plan-14 C7 0.060 +HKL plan-15 FE 0.060 +HKL plan-15 N2 0.060 +HKL plan-15 C15 0.060 +HKL plan-15 C9 0.060 +HKL plan-16 FE 0.060 +HKL plan-16 N3 0.060 +HKL plan-16 C23 0.060 +HKL plan-16 C17 0.060 +HKL plan-17 FE 0.060 +HKL plan-17 N4 0.060 +HKL plan-17 C33 0.060 +HKL plan-17 C25 0.060 +HKL plan-1 C1 0.020 +HKL plan-1 C2 0.020 +HKL plan-1 C3 0.020 +HKL plan-1 C34 0.020 +HKL plan-1 C4 0.020 +HKL plan-1 C5 0.020 +HKL plan-1 C7 0.020 +HKL plan-1 C8 0.020 +HKL plan-1 N1 0.020 +HKL plan-2 C16 0.020 +HKL plan-2 C17 0.020 +HKL plan-2 C18 0.020 +HKL plan-2 C19 0.020 +HKL plan-2 C20 0.020 +HKL plan-2 C21 0.020 +HKL plan-2 C23 0.020 +HKL plan-2 C24 0.020 +HKL plan-2 N3 0.020 +HKL plan-3 C10 0.020 +HKL plan-3 C11 0.020 +HKL plan-3 C12 0.020 +HKL plan-3 C13 0.020 +HKL plan-3 C15 0.020 +HKL plan-3 C16 0.020 +HKL plan-3 C8 0.020 +HKL plan-3 C9 0.020 +HKL plan-3 N2 0.020 +HKL plan-4 C5 0.020 +HKL plan-4 C6 0.020 +HKL plan-4 H6 0.020 +HKL plan-4 H6A 0.020 +HKL plan-5 C4 0.020 +HKL plan-5 C5 0.020 +HKL plan-5 C6 0.020 +HKL plan-5 H5 0.020 +HKL plan-6 C20 0.020 +HKL plan-6 C21 0.020 +HKL plan-6 C22 0.020 +HKL plan-6 O1 0.020 +HKL plan-7 C22 0.020 +HKL plan-7 C23 0.020 +HKL plan-7 C24 0.020 +HKL plan-7 C25 0.020 +HKL plan-8 C15 0.020 +HKL plan-8 C16 0.020 +HKL plan-8 C17 0.020 +HKL plan-8 H16 0.020 +HKL plan-9 C7 0.020 +HKL plan-9 C8 0.020 +HKL plan-9 C9 0.020 +HKL plan-9 H8 0.020 +HKL plan-10 C1 0.020 HKL plan-10 C33 0.020 HKL plan-10 C34 0.020 -HKL plan-10 N4 0.020 -HKL plan-10 C31 0.020 HKL plan-10 H34 0.020 -HKL plan-11 C29 0.020 -HKL plan-11 C28 0.020 -HKL plan-11 O4 0.020 -HKL plan-11 O2 0.020 +HKL plan-11 C24 0.020 +HKL plan-11 C25 0.020 +HKL plan-11 C26 0.020 +HKL plan-11 N4 0.020 +HKL plan-12 C31 0.020 +HKL plan-12 C33 0.020 +HKL plan-12 C34 0.020 +HKL plan-12 N4 0.020 +HKL plan-13 C28 0.020 +HKL plan-13 C29 0.020 +HKL plan-13 O2 0.020 +HKL plan-13 O4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HKL ring-1 N1 YES +HKL ring-1 C1 YES +HKL ring-1 C2 YES +HKL ring-1 C7 YES +HKL ring-1 C4 YES +HKL ring-2 C21 NO +HKL ring-2 C20 NO +HKL ring-2 C23 NO +HKL ring-2 C24 NO +HKL ring-2 C22 NO +HKL ring-3 C20 YES +HKL ring-3 C23 YES +HKL ring-3 C18 YES +HKL ring-3 C17 YES +HKL ring-3 N3 YES +HKL ring-4 N2 YES +HKL ring-4 C15 YES +HKL ring-4 C12 YES +HKL ring-4 C10 YES +HKL ring-4 C9 YES +HKL ring-5 N4 NO +HKL ring-5 C25 NO +HKL ring-5 C33 NO +HKL ring-5 C31 NO +HKL ring-5 C26 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HKL acedrg 311 'dictionary generator' +HKL 'acedrg_database' 12 'data source' +HKL rdkit 2019.09.1 'Chemoinformatics tool' +HKL servalcat 0.4.93 'optimization tool' +HKL metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HME.cif b/h/HME.cif index 8f364e178..d2e0ad679 100644 --- a/h/HME.cif +++ b/h/HME.cif @@ -7,95 +7,96 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HME HME 'PORPHYCENE CONTAINING FE ' NON-POLYMER 77 43 . +HME HME "PORPHYCENE CONTAINING FE" NON-POLYMER 76 42 . data_comp_HME loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HME O2D O OC -0.500 0.000 0.000 0.000 -HME CGD C C 0.000 -1.092 0.573 0.210 -HME O1D O OC -0.500 -1.525 0.834 1.354 -HME CBD C CH2 0.000 -1.987 1.005 -1.005 -HME HBD1 H H 0.000 -2.114 2.079 -0.849 -HME HBD2 H H 0.000 -2.932 0.496 -0.809 -HME CAD C CH2 0.000 -1.531 0.731 -2.532 -HME HAD1 H H 0.000 -1.868 -0.256 -2.855 -HME HAD2 H H 0.000 -0.444 0.789 -2.618 -HME C3D C CR5 0.000 -2.155 1.775 -3.390 -HME C2D C CR5 0.000 -3.260 1.591 -4.225 -HME CMD C CH3 0.000 -4.048 0.319 -4.442 -HME HMD3 H H 0.000 -5.072 0.556 -4.577 -HME HMD2 H H 0.000 -3.686 -0.179 -5.304 -HME HMD1 H H 0.000 -3.941 -0.313 -3.599 -HME C1D C CR5 0.000 -3.547 2.863 -4.874 -HME CHD C C1 0.000 -4.615 3.039 -5.797 -HME HHD H H 0.000 -5.148 2.113 -5.935 -HME CHC C C1 0.000 -5.191 4.063 -6.588 -HME HHC H H 0.000 -6.021 3.681 -7.159 -HME C4C C CR5 0.000 -4.998 5.428 -6.847 -HME ND N NR5 1.000 -2.647 3.750 -4.432 -HME FE FE FE 0.000 -2.502 5.758 -4.937 -HME C4D C CR5 0.000 -1.753 3.160 -3.529 -HME C1A C CR5 0.000 -0.729 4.102 -3.015 -HME NA N NR5 0.000 -0.879 5.369 -3.509 -HME C2A C CR5 0.000 0.468 4.109 -2.100 -HME CAA C CH2 0.000 1.156 3.023 -1.255 -HME HAA1 H H 0.000 0.510 2.352 -0.685 -HME HAA2 H H 0.000 1.996 3.335 -0.632 -HME CBA C CH2 0.000 1.717 2.247 -2.582 -HME HBA1 H H 0.000 2.278 3.057 -3.053 -HME HBA2 H H 0.000 0.781 2.092 -3.122 -HME CGA C C 0.000 2.497 1.039 -2.615 -HME O2A O OC -0.500 1.940 0.159 -3.307 -HME O1A O OC -0.500 3.588 0.864 -2.030 -HME C3A C CR5 0.000 0.940 5.399 -2.104 -HME CMA C CH3 0.000 2.136 5.928 -1.325 -HME HMA3 H H 0.000 2.841 6.350 -1.996 -HME HMA2 H H 0.000 1.816 6.672 -0.641 -HME HMA1 H H 0.000 2.593 5.135 -0.791 -HME C4A C CR5 0.000 0.076 6.195 -3.001 -HME CHA C C1 0.000 0.256 7.573 -3.245 -HME HHA H H 0.000 1.098 7.954 -2.692 -HME CHB C C1 0.000 -0.362 8.609 -4.016 -HME HHB H H 0.000 0.147 9.545 -3.860 -HME C1B C CR5 0.000 -1.448 8.781 -4.932 -HME NB N NR5 1.000 -2.329 7.847 -5.390 -HME C2B C CR5 0.000 -1.798 10.056 -5.556 -HME CAB C CH2 0.000 -1.056 11.379 -5.298 -HME HAB1 H H 0.000 -0.775 11.376 -4.243 -HME HAB2 H H 0.000 -1.777 12.179 -5.479 -HME CBB C CH3 0.000 0.132 11.598 -6.118 -HME HBB3 H H 0.000 -0.080 11.307 -7.109 -HME HBB2 H H 0.000 0.383 12.622 -6.087 -HME HBB1 H H 0.000 0.924 11.018 -5.731 -HME C3B C CR5 0.000 -2.894 9.854 -6.394 -HME CMB C CH3 0.000 -3.553 10.921 -7.217 -HME HMB3 H H 0.000 -2.959 11.797 -7.198 -HME HMB2 H H 0.000 -3.654 10.583 -8.215 -HME HMB1 H H 0.000 -4.510 11.132 -6.817 -HME C4B C CR5 0.000 -3.237 8.449 -6.288 -HME C1C C CR5 0.000 -4.221 7.514 -6.828 -HME NC N NR5 0.000 -4.056 6.256 -6.325 -HME C2C C CR5 0.000 -5.358 7.522 -7.758 -HME CMC C CH3 0.000 -5.933 8.654 -8.558 -HME HMC3 H H 0.000 -5.268 9.477 -8.533 -HME HMC2 H H 0.000 -6.071 8.342 -9.560 -HME HMC1 H H 0.000 -6.865 8.939 -8.145 -HME C3C C CR5 0.000 -5.837 6.229 -7.770 -HME CAC C CH2 0.000 -7.024 5.704 -8.585 -HME HAC1 H H 0.000 -6.694 4.736 -8.965 -HME HAC2 H H 0.000 -7.122 6.406 -9.416 -HME CBC C CH3 0.000 -8.325 5.552 -7.914 -HME HBC3 H H 0.000 -8.217 5.805 -6.895 -HME HBC2 H H 0.000 -9.025 6.195 -8.373 -HME HBC1 H H 0.000 -8.642 4.549 -8.005 +HME FE FE FE FE 2.00 8.363 -7.979 19.850 +HME NC NC N NRD5 -1 9.284 -6.872 18.441 +HME NB NB N NRD5 1 9.015 -6.544 21.104 +HME NA NA N NRD5 -1 7.362 -9.036 21.241 +HME ND ND N NRD5 1 7.734 -9.427 18.599 +HME C4C C4C C CR5 0 9.821 -7.062 17.214 +HME C3C C3C C CR5 0 10.966 -6.237 17.072 +HME C2C C2C C CR5 0 11.071 -5.514 18.234 +HME C1C C1C C CR5 0 9.970 -5.864 19.030 +HME C4B C4B C CR5 0 9.560 -5.530 20.392 +HME C3B C3B C CR5 0 9.405 -4.325 21.092 +HME C2B C2B C CR5 0 8.879 -4.644 22.320 +HME C1B C1B C CR5 0 8.672 -6.048 22.315 +HME CHB CHB C C1 0 8.143 -6.839 23.400 +HME CHA CHA C C1 0 7.724 -8.137 23.523 +HME C4A C4A C CR5 0 7.403 -9.195 22.586 +HME C3A C3A C CR5 0 7.107 -10.549 22.900 +HME C2A C2A C CR5 0 6.853 -11.191 21.718 +HME C1A C1A C CR5 0 6.929 -10.205 20.704 +HME C4D C4D C CR5 0 6.854 -10.235 19.242 +HME C3D C3D C CR5 0 5.926 -10.761 18.310 +HME C2D C2D C CR5 0 6.360 -10.367 17.072 +HME C1D C1D C CR5 0 7.511 -9.559 17.270 +HME CHD CHD C C1 0 8.310 -8.928 16.240 +HME CHC CHC C C1 0 9.305 -7.987 16.233 +HME CAC CAC C CH2 0 11.873 -6.175 15.868 +HME CBC CBC C CH3 0 11.392 -5.177 14.822 +HME CMC CMC C CH3 0 12.150 -4.511 18.534 +HME CMB CMB C CH3 0 9.780 -2.939 20.647 +HME CAB CAB C CH2 0 8.583 -3.707 23.464 +HME CBB CBB C CH3 0 9.749 -3.574 24.433 +HME CMA CMA C CH3 0 7.088 -11.188 24.265 +HME CAA CAA C CH2 0 6.505 -12.651 21.566 +HME CBA CBA C CH2 0 7.434 -13.446 20.651 +HME CGA CGA C C 0 7.158 -14.947 20.617 +HME O1A O1A O OC -1 7.655 -15.654 21.518 +HME O2A O2A O O 0 6.449 -15.391 19.689 +HME CAD CAD C CH2 0 4.728 -11.633 18.591 +HME CBD CBD C CH2 0 3.679 -11.014 19.511 +HME CGD CGD C C 0 2.352 -11.767 19.557 +HME O1D O1D O OC -1 2.161 -12.560 20.504 +HME O2D O2D O O 0 1.525 -11.553 18.646 +HME CMD CMD C CH3 0 5.721 -10.735 15.757 +HME HHB HHB H H 0 8.083 -6.375 24.211 +HME HHA HHA H H 0 7.611 -8.377 24.420 +HME HHD HHD H H 0 8.132 -9.246 15.378 +HME HHC HHC H H 0 9.727 -7.932 15.399 +HME HAC1 HAC1 H H 0 11.924 -7.067 15.454 +HME HAC2 HAC2 H H 0 12.784 -5.930 16.148 +HME HBC1 HBC1 H H 0 12.008 -5.173 14.067 +HME HBC2 HBC2 H H 0 11.355 -4.286 15.215 +HME HBC3 HBC3 H H 0 10.503 -5.432 14.513 +HME HMC1 HMC1 H H 0 12.183 -4.345 19.489 +HME HMC2 HMC2 H H 0 11.963 -3.681 18.067 +HME HMC3 HMC3 H H 0 13.011 -4.856 18.249 +HME HMB1 HMB1 H H 0 9.094 -2.307 20.916 +HME HMB2 HMB2 H H 0 9.861 -2.919 19.681 +HME HMB3 HMB3 H H 0 10.627 -2.686 21.048 +HME HAB1 HAB1 H H 0 7.797 -4.036 23.957 +HME HAB2 HAB2 H H 0 8.354 -2.815 23.114 +HME HBB1 HBB1 H H 0 9.509 -2.960 25.151 +HME HBB2 HBB2 H H 0 10.529 -3.228 23.960 +HME HBB3 HBB3 H H 0 9.961 -4.447 24.810 +HME HMA1 HMA1 H H 0 6.264 -11.689 24.382 +HME HMA2 HMA2 H H 0 7.142 -10.512 24.957 +HME HMA3 HMA3 H H 0 7.843 -11.792 24.350 +HME HAA1 HAA1 H H 0 5.589 -12.728 21.227 +HME HAA2 HAA2 H H 0 6.503 -13.086 22.444 +HME HBA1 HBA1 H H 0 8.364 -13.305 20.943 +HME HBA2 HBA2 H H 0 7.355 -13.092 19.735 +HME HAD1 HAD1 H H 0 5.032 -12.478 18.984 +HME HAD2 HAD2 H H 0 4.286 -11.875 17.750 +HME HBD1 HBD1 H H 0 3.504 -10.091 19.217 +HME HBD2 HBD2 H H 0 4.045 -10.969 20.424 +HME HMD1 HMD1 H H 0 6.081 -10.189 15.042 +HME HMD2 HMD2 H H 0 4.762 -10.588 15.806 +HME HMD3 HMD3 H H 0 5.892 -11.671 15.563 loop_ _chem_comp_tree.comp_id @@ -103,185 +104,267 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HME O2D n/a CGD START -HME CGD O2D CBD . -HME O1D CGD . . -HME CBD CGD CAD . -HME HBD1 CBD . . -HME HBD2 CBD . . -HME CAD CBD C3D . -HME HAD1 CAD . . -HME HAD2 CAD . . -HME C3D CAD C4D . -HME C2D C3D C1D . -HME CMD C2D HMD1 . -HME HMD3 CMD . . -HME HMD2 CMD . . -HME HMD1 CMD . . -HME C1D C2D ND . -HME CHD C1D CHC . -HME HHD CHD . . -HME CHC CHD C4C . -HME HHC CHC . . -HME C4C CHC . . -HME ND C1D FE . -HME FE ND . . -HME C4D C3D C1A . -HME C1A C4D C2A . -HME NA C1A . . -HME C2A C1A C3A . -HME CAA C2A CBA . -HME HAA1 CAA . . -HME HAA2 CAA . . -HME CBA CAA CGA . -HME HBA1 CBA . . -HME HBA2 CBA . . -HME CGA CBA O1A . -HME O2A CGA . . -HME O1A CGA . . -HME C3A C2A C4A . -HME CMA C3A HMA1 . -HME HMA3 CMA . . -HME HMA2 CMA . . -HME HMA1 CMA . . -HME C4A C3A CHA . -HME CHA C4A CHB . -HME HHA CHA . . -HME CHB CHA C1B . -HME HHB CHB . . -HME C1B CHB C2B . -HME NB C1B . . -HME C2B C1B C3B . -HME CAB C2B CBB . -HME HAB1 CAB . . -HME HAB2 CAB . . -HME CBB CAB HBB1 . -HME HBB3 CBB . . -HME HBB2 CBB . . -HME HBB1 CBB . . -HME C3B C2B C4B . -HME CMB C3B HMB1 . -HME HMB3 CMB . . -HME HMB2 CMB . . -HME HMB1 CMB . . -HME C4B C3B C1C . -HME C1C C4B C2C . -HME NC C1C . . -HME C2C C1C C3C . -HME CMC C2C HMC1 . -HME HMC3 CMC . . -HME HMC2 CMC . . -HME HMC1 CMC . . -HME C3C C2C CAC . -HME CAC C3C CBC . -HME HAC1 CAC . . -HME HAC2 CAC . . -HME CBC CAC HBC1 . -HME HBC3 CBC . . -HME HBC2 CBC . . -HME HBC1 CBC . END -HME FE NC . ADD -HME FE NB . ADD -HME FE NA . ADD -HME NC C4C . ADD -HME NB C4B . ADD -HME NA C4A . ADD -HME ND C4D . ADD -HME C4C C3C . ADD +HME O2D n/a CGD START +HME CGD O2D CBD . +HME O1D CGD . . +HME CBD CGD CAD . +HME HBD1 CBD . . +HME HBD2 CBD . . +HME CAD CBD C3D . +HME HAD1 CAD . . +HME HAD2 CAD . . +HME C3D CAD C4D . +HME C2D C3D C1D . +HME CMD C2D HMD1 . +HME HMD3 CMD . . +HME HMD2 CMD . . +HME HMD1 CMD . . +HME C1D C2D ND . +HME CHD C1D CHC . +HME HHD CHD . . +HME CHC CHD C4C . +HME HHC CHC . . +HME C4C CHC . . +HME ND C1D FE . +HME FE ND . . +HME C4D C3D C1A . +HME C1A C4D C2A . +HME NA C1A . . +HME C2A C1A C3A . +HME CAA C2A CBA . +HME HAA1 CAA . . +HME HAA2 CAA . . +HME CBA CAA CGA . +HME HBA1 CBA . . +HME HBA2 CBA . . +HME CGA CBA O1A . +HME O2A CGA . . +HME O1A CGA . . +HME C3A C2A C4A . +HME CMA C3A HMA1 . +HME HMA3 CMA . . +HME HMA2 CMA . . +HME HMA1 CMA . . +HME C4A C3A CHA . +HME CHA C4A CHB . +HME HHA CHA . . +HME CHB CHA C1B . +HME HHB CHB . . +HME C1B CHB C2B . +HME NB C1B . . +HME C2B C1B C3B . +HME CAB C2B CBB . +HME HAB1 CAB . . +HME HAB2 CAB . . +HME CBB CAB HBB1 . +HME HBB3 CBB . . +HME HBB2 CBB . . +HME HBB1 CBB . . +HME C3B C2B C4B . +HME CMB C3B HMB1 . +HME HMB3 CMB . . +HME HMB2 CMB . . +HME HMB1 CMB . . +HME C4B C3B C1C . +HME C1C C4B C2C . +HME NC C1C . . +HME C2C C1C C3C . +HME CMC C2C HMC1 . +HME HMC3 CMC . . +HME HMC2 CMC . . +HME HMC1 CMC . . +HME C3C C2C CAC . +HME CAC C3C CBC . +HME HAC1 CAC . . +HME HAC2 CAC . . +HME CBC CAC HBC1 . +HME HBC3 CBC . . +HME HBC2 CBC . . +HME HBC1 CBC . END +HME FE NC . ADD +HME FE NB . ADD +HME FE NA . ADD +HME NC C4C . ADD +HME NB C4B . ADD +HME NA C4A . ADD +HME ND C4D . ADD +HME C4C C3C . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HME NC N[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|N<2>,2|C<4>} +HME NB N[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|N<2>,2|C<4>} +HME NA N[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|N<2>,2|C<4>} +HME ND N[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|N<2>,2|C<4>} +HME C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCH){1|C<3>,1|C<4>} +HME C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HME C2C C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CH3){1|N<2>,2|C<3>} +HME C1C C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]){2|C<4>,3|C<3>} +HME C4B C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]){2|C<4>,3|C<3>} +HME C3B C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CH3){1|N<2>,2|C<3>} +HME C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HME C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCH){1|C<3>,1|C<4>} +HME CHB C(C[5a]C[5a]N[5a])(CC[5a]H)(H) +HME CHA C(C[5a]C[5a]N[5a])(CC[5a]H)(H) +HME C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCH){1|C<3>,1|C<4>} +HME C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HME C2A C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH){1|N<2>,2|C<3>} +HME C1A C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]){2|C<4>,3|C<3>} +HME C4D C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]){2|C<4>,3|C<3>} +HME C3D C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH){1|N<2>,2|C<3>} +HME C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HME C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCH){1|C<3>,1|C<4>} +HME CHD C(C[5a]C[5a]N[5a])(CC[5a]H)(H) +HME CHC C(C[5a]C[5a]N[5a])(CC[5a]H)(H) +HME CAC C(C[5a]C[5a]2)(CH3)(H)2 +HME CBC C(CC[5a]HH)(H)3 +HME CMC C(C[5a]C[5a]2)(H)3 +HME CMB C(C[5a]C[5a]2)(H)3 +HME CAB C(C[5a]C[5a]2)(CH3)(H)2 +HME CBB C(CC[5a]HH)(H)3 +HME CMA C(C[5a]C[5a]2)(H)3 +HME CAA C(C[5a]C[5a]2)(CCHH)(H)2 +HME CBA C(CC[5a]HH)(COO)(H)2 +HME CGA C(CCHH)(O)2 +HME O1A O(CCO) +HME O2A O(CCO) +HME CAD C(C[5a]C[5a]2)(CCHH)(H)2 +HME CBD C(CC[5a]HH)(COO)(H)2 +HME CGD C(CCHH)(O)2 +HME O1D O(CCO) +HME O2D O(CCO) +HME CMD C(C[5a]C[5a]2)(H)3 +HME HHB H(CC[5a]C) +HME HHA H(CC[5a]C) +HME HHD H(CC[5a]C) +HME HHC H(CC[5a]C) +HME HAC1 H(CC[5a]CH) +HME HAC2 H(CC[5a]CH) +HME HBC1 H(CCHH) +HME HBC2 H(CCHH) +HME HBC3 H(CCHH) +HME HMC1 H(CC[5a]HH) +HME HMC2 H(CC[5a]HH) +HME HMC3 H(CC[5a]HH) +HME HMB1 H(CC[5a]HH) +HME HMB2 H(CC[5a]HH) +HME HMB3 H(CC[5a]HH) +HME HAB1 H(CC[5a]CH) +HME HAB2 H(CC[5a]CH) +HME HBB1 H(CCHH) +HME HBB2 H(CCHH) +HME HBB3 H(CCHH) +HME HMA1 H(CC[5a]HH) +HME HMA2 H(CC[5a]HH) +HME HMA3 H(CC[5a]HH) +HME HAA1 H(CC[5a]CH) +HME HAA2 H(CC[5a]CH) +HME HBA1 H(CCCH) +HME HBA2 H(CCCH) +HME HAD1 H(CC[5a]CH) +HME HAD2 H(CC[5a]CH) +HME HBD1 H(CCCH) +HME HBD2 H(CCCH) +HME HMD1 H(CC[5a]HH) +HME HMD2 H(CC[5a]HH) +HME HMD3 H(CC[5a]HH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HME FE NC single 2.090 0.020 2.090 0.020 -HME FE NB single 2.090 0.020 2.090 0.020 -HME FE NA single 2.090 0.020 2.090 0.020 -HME FE ND single 2.090 0.020 2.090 0.020 -HME NC C4C single 1.337 0.020 1.337 0.020 -HME NC C1C single 1.337 0.020 1.337 0.020 -HME NB C4B double 1.337 0.020 1.337 0.020 -HME NB C1B single 1.337 0.020 1.337 0.020 -HME NA C4A single 1.337 0.020 1.337 0.020 -HME NA C1A single 1.337 0.020 1.337 0.020 -HME ND C4D single 1.337 0.020 1.337 0.020 -HME ND C1D double 1.337 0.020 1.337 0.020 -HME C4C C3C double 1.490 0.020 1.490 0.020 -HME C4C CHC single 1.483 0.020 1.483 0.020 -HME C3C C2C single 1.490 0.020 1.490 0.020 -HME CAC C3C single 1.510 0.020 1.510 0.020 -HME C2C C1C double 1.490 0.020 1.490 0.020 -HME CMC C2C single 1.506 0.020 1.506 0.020 -HME C1C C4B single 1.490 0.020 1.490 0.020 -HME C4B C3B single 1.490 0.020 1.490 0.020 -HME C3B C2B double 1.490 0.020 1.490 0.020 -HME CMB C3B single 1.506 0.020 1.506 0.020 -HME C2B C1B single 1.490 0.020 1.490 0.020 -HME CAB C2B single 1.510 0.020 1.510 0.020 -HME C1B CHB double 1.483 0.020 1.483 0.020 -HME CHB CHA single 1.460 0.020 1.460 0.020 -HME HHB CHB single 1.082 0.013 0.975 0.010 -HME CHA C4A double 1.483 0.020 1.483 0.020 -HME HHA CHA single 1.082 0.013 0.975 0.010 -HME C4A C3A single 1.490 0.020 1.490 0.020 -HME C3A C2A double 1.490 0.020 1.490 0.020 -HME CMA C3A single 1.506 0.020 1.506 0.020 -HME C2A C1A single 1.490 0.020 1.490 0.020 -HME CAA C2A single 1.510 0.020 1.510 0.020 -HME C1A C4D double 1.490 0.020 1.490 0.020 -HME C4D C3D single 1.490 0.020 1.490 0.020 -HME C2D C3D double 1.490 0.020 1.490 0.020 -HME C3D CAD single 1.510 0.020 1.510 0.020 -HME C1D C2D single 1.490 0.020 1.490 0.020 -HME CMD C2D single 1.506 0.020 1.506 0.020 -HME CHD C1D single 1.483 0.020 1.483 0.020 -HME CHC CHD double 1.330 0.020 1.330 0.020 -HME HHD CHD single 1.082 0.013 0.975 0.010 -HME HHC CHC single 1.082 0.013 0.975 0.010 -HME CBC CAC single 1.513 0.020 1.513 0.020 -HME HAC1 CAC single 1.089 0.010 0.989 0.005 -HME HAC2 CAC single 1.089 0.010 0.989 0.005 -HME HBC1 CBC single 1.089 0.010 0.989 0.005 -HME HBC2 CBC single 1.089 0.010 0.989 0.005 -HME HBC3 CBC single 1.089 0.010 0.989 0.005 -HME HMC1 CMC single 1.089 0.010 0.989 0.005 -HME HMC2 CMC single 1.089 0.010 0.989 0.005 -HME HMC3 CMC single 1.089 0.010 0.989 0.005 -HME HMB1 CMB single 1.089 0.010 0.989 0.005 -HME HMB2 CMB single 1.089 0.010 0.989 0.005 -HME HMB3 CMB single 1.089 0.010 0.989 0.005 -HME CBB CAB single 1.513 0.020 1.513 0.020 -HME HAB1 CAB single 1.089 0.010 0.989 0.005 -HME HAB2 CAB single 1.089 0.010 0.989 0.005 -HME HBB1 CBB single 1.089 0.010 0.989 0.005 -HME HBB2 CBB single 1.089 0.010 0.989 0.005 -HME HBB3 CBB single 1.089 0.010 0.989 0.005 -HME HMA1 CMA single 1.089 0.010 0.989 0.005 -HME HMA2 CMA single 1.089 0.010 0.989 0.005 -HME HMA3 CMA single 1.089 0.010 0.989 0.005 -HME CBA CAA single 1.524 0.020 1.524 0.020 -HME HAA1 CAA single 1.089 0.010 0.989 0.005 -HME HAA2 CAA single 1.089 0.010 0.989 0.005 -HME CGA CBA single 1.510 0.020 1.510 0.020 -HME HBA1 CBA single 1.089 0.010 0.989 0.005 -HME HBA2 CBA single 1.089 0.010 0.989 0.005 -HME O1A CGA deloc 1.250 0.020 1.250 0.020 -HME O2A CGA deloc 1.250 0.020 1.250 0.020 -HME CAD CBD single 1.524 0.020 1.524 0.020 -HME HAD1 CAD single 1.089 0.010 0.989 0.005 -HME HAD2 CAD single 1.089 0.010 0.989 0.005 -HME CBD CGD single 1.510 0.020 1.510 0.020 -HME HBD1 CBD single 1.089 0.010 0.989 0.005 -HME HBD2 CBD single 1.089 0.010 0.989 0.005 -HME O1D CGD deloc 1.250 0.020 1.250 0.020 -HME CGD O2D deloc 1.250 0.020 1.250 0.020 -HME HMD1 CMD single 1.089 0.010 0.989 0.005 -HME HMD2 CMD single 1.089 0.010 0.989 0.005 -HME HMD3 CMD single 1.089 0.010 0.989 0.005 +HME FE NC SINGLE n 1.97 0.04 1.97 0.04 +HME FE NB SINGLE n 1.97 0.04 1.97 0.04 +HME FE NA SINGLE n 1.97 0.04 1.97 0.04 +HME FE ND SINGLE n 1.97 0.04 1.97 0.04 +HME NC C4C SINGLE y 1.350 0.0200 1.350 0.0200 +HME NC C1C SINGLE y 1.359 0.0200 1.359 0.0200 +HME NB C4B DOUBLE y 1.359 0.0200 1.359 0.0200 +HME NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +HME NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +HME NA C1A SINGLE y 1.359 0.0200 1.359 0.0200 +HME ND C4D SINGLE y 1.359 0.0200 1.359 0.0200 +HME ND C1D DOUBLE y 1.350 0.0200 1.350 0.0200 +HME C4C C3C DOUBLE y 1.403 0.0200 1.403 0.0200 +HME C4C CHC SINGLE n 1.435 0.0200 1.435 0.0200 +HME C3C C2C SINGLE y 1.370 0.0104 1.370 0.0104 +HME C3C CAC SINGLE n 1.502 0.0103 1.502 0.0103 +HME C2C C1C DOUBLE y 1.388 0.0200 1.388 0.0200 +HME C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +HME C1C C4B SINGLE n 1.461 0.0100 1.461 0.0100 +HME C4B C3B SINGLE y 1.388 0.0200 1.388 0.0200 +HME C3B C2B DOUBLE y 1.370 0.0104 1.370 0.0104 +HME C3B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +HME C2B C1B SINGLE y 1.403 0.0200 1.403 0.0200 +HME C2B CAB SINGLE n 1.502 0.0103 1.502 0.0103 +HME C1B CHB DOUBLE n 1.435 0.0200 1.435 0.0200 +HME CHB CHA SINGLE n 1.371 0.0200 1.371 0.0200 +HME CHA C4A DOUBLE n 1.435 0.0200 1.435 0.0200 +HME C4A C3A SINGLE y 1.403 0.0200 1.403 0.0200 +HME C3A C2A DOUBLE y 1.361 0.0146 1.361 0.0146 +HME C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +HME C2A C1A SINGLE y 1.390 0.0200 1.390 0.0200 +HME C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +HME C1A C4D DOUBLE n 1.461 0.0100 1.461 0.0100 +HME C4D C3D SINGLE y 1.390 0.0200 1.390 0.0200 +HME C3D C2D DOUBLE y 1.361 0.0146 1.361 0.0146 +HME C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +HME C2D C1D SINGLE y 1.403 0.0200 1.403 0.0200 +HME C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +HME C1D CHD SINGLE n 1.435 0.0200 1.435 0.0200 +HME CHD CHC DOUBLE n 1.371 0.0200 1.371 0.0200 +HME CAC CBC SINGLE n 1.522 0.0170 1.522 0.0170 +HME CAB CBB SINGLE n 1.522 0.0170 1.522 0.0170 +HME CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +HME CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +HME CGA O1A SINGLE n 1.249 0.0161 1.249 0.0161 +HME CGA O2A DOUBLE n 1.249 0.0161 1.249 0.0161 +HME CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +HME CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +HME CGD O1D SINGLE n 1.249 0.0161 1.249 0.0161 +HME CGD O2D DOUBLE n 1.249 0.0161 1.249 0.0161 +HME CHB HHB SINGLE n 1.085 0.0150 0.937 0.0110 +HME CHA HHA SINGLE n 1.085 0.0150 0.937 0.0110 +HME CHD HHD SINGLE n 1.085 0.0150 0.937 0.0110 +HME CHC HHC SINGLE n 1.085 0.0150 0.937 0.0110 +HME CAC HAC1 SINGLE n 1.092 0.0100 0.985 0.0107 +HME CAC HAC2 SINGLE n 1.092 0.0100 0.985 0.0107 +HME CBC HBC1 SINGLE n 1.092 0.0100 0.975 0.0134 +HME CBC HBC2 SINGLE n 1.092 0.0100 0.975 0.0134 +HME CBC HBC3 SINGLE n 1.092 0.0100 0.975 0.0134 +HME CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +HME CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +HME CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +HME CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +HME CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +HME CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +HME CAB HAB1 SINGLE n 1.092 0.0100 0.985 0.0107 +HME CAB HAB2 SINGLE n 1.092 0.0100 0.985 0.0107 +HME CBB HBB1 SINGLE n 1.092 0.0100 0.975 0.0134 +HME CBB HBB2 SINGLE n 1.092 0.0100 0.975 0.0134 +HME CBB HBB3 SINGLE n 1.092 0.0100 0.975 0.0134 +HME CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +HME CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +HME CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +HME CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +HME CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +HME CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +HME CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +HME CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +HME CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +HME CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +HME CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 +HME CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +HME CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +HME CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 loop_ _chem_comp_angle.comp_id @@ -290,162 +373,162 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HME O2D CGD O1D 123.000 3.000 -HME O2D CGD CBD 118.500 3.000 -HME O1D CGD CBD 118.500 3.000 -HME CGD CBD HBD1 109.470 3.000 -HME CGD CBD HBD2 109.470 3.000 -HME CGD CBD CAD 109.470 3.000 -HME HBD1 CBD HBD2 107.900 3.000 -HME HBD1 CBD CAD 109.470 3.000 -HME HBD2 CBD CAD 109.470 3.000 -HME CBD CAD HAD1 109.470 3.000 -HME CBD CAD HAD2 109.470 3.000 -HME CBD CAD C3D 109.470 3.000 -HME HAD1 CAD HAD2 107.900 3.000 -HME HAD1 CAD C3D 109.470 3.000 -HME HAD2 CAD C3D 109.470 3.000 -HME CAD C3D C2D 126.000 3.000 -HME CAD C3D C4D 126.000 3.000 -HME C2D C3D C4D 108.000 3.000 -HME C3D C2D CMD 126.000 3.000 -HME C3D C2D C1D 108.000 3.000 -HME CMD C2D C1D 126.000 3.000 -HME C2D CMD HMD3 109.470 3.000 -HME C2D CMD HMD2 109.470 3.000 -HME C2D CMD HMD1 109.470 3.000 -HME HMD3 CMD HMD2 109.470 3.000 -HME HMD3 CMD HMD1 109.470 3.000 -HME HMD2 CMD HMD1 109.470 3.000 -HME C2D C1D CHD 117.000 3.000 -HME C2D C1D ND 108.000 3.000 -HME CHD C1D ND 108.000 3.000 -HME C1D CHD HHD 120.000 3.000 -HME C1D CHD CHC 120.000 3.000 -HME HHD CHD CHC 120.000 3.000 -HME CHD CHC HHC 120.000 3.000 -HME CHD CHC C4C 120.000 3.000 -HME HHC CHC C4C 120.000 3.000 -HME CHC C4C NC 108.000 3.000 -HME CHC C4C C3C 117.000 3.000 -HME NC C4C C3C 108.000 3.000 -HME C1D ND FE 126.000 3.000 -HME C1D ND C4D 108.000 3.000 -HME FE ND C4D 126.000 3.000 -HME ND FE NC 90.000 3.000 -HME ND FE NB 180.000 3.000 -HME ND FE NA 90.000 3.000 -HME NC FE NB 90.000 3.000 -HME NC FE NA 180.000 3.000 -HME NB FE NA 90.000 3.000 -HME C3D C4D C1A 108.000 3.000 -HME C3D C4D ND 108.000 3.000 -HME C1A C4D ND 108.000 3.000 -HME C4D C1A NA 108.000 3.000 -HME C4D C1A C2A 108.000 3.000 -HME NA C1A C2A 108.000 3.000 -HME C1A NA FE 126.000 3.000 -HME C1A NA C4A 108.000 3.000 -HME FE NA C4A 126.000 3.000 -HME C1A C2A CAA 126.000 3.000 -HME C1A C2A C3A 108.000 3.000 -HME CAA C2A C3A 126.000 3.000 -HME C2A CAA HAA1 109.470 3.000 -HME C2A CAA HAA2 109.470 3.000 -HME C2A CAA CBA 109.470 3.000 -HME HAA1 CAA HAA2 107.900 3.000 -HME HAA1 CAA CBA 109.470 3.000 -HME HAA2 CAA CBA 109.470 3.000 -HME CAA CBA HBA1 109.470 3.000 -HME CAA CBA HBA2 109.470 3.000 -HME CAA CBA CGA 109.470 3.000 -HME HBA1 CBA HBA2 107.900 3.000 -HME HBA1 CBA CGA 109.470 3.000 -HME HBA2 CBA CGA 109.470 3.000 -HME CBA CGA O2A 118.500 3.000 -HME CBA CGA O1A 118.500 3.000 -HME O2A CGA O1A 123.000 3.000 -HME C2A C3A CMA 126.000 3.000 -HME C2A C3A C4A 108.000 3.000 -HME CMA C3A C4A 126.000 3.000 -HME C3A CMA HMA3 109.470 3.000 -HME C3A CMA HMA2 109.470 3.000 -HME C3A CMA HMA1 109.470 3.000 -HME HMA3 CMA HMA2 109.470 3.000 -HME HMA3 CMA HMA1 109.470 3.000 -HME HMA2 CMA HMA1 109.470 3.000 -HME C3A C4A CHA 117.000 3.000 -HME C3A C4A NA 108.000 3.000 -HME CHA C4A NA 108.000 3.000 -HME C4A CHA HHA 120.000 3.000 -HME C4A CHA CHB 120.000 3.000 -HME HHA CHA CHB 120.000 3.000 -HME CHA CHB HHB 120.000 3.000 -HME CHA CHB C1B 120.000 3.000 -HME HHB CHB C1B 120.000 3.000 -HME CHB C1B NB 108.000 3.000 -HME CHB C1B C2B 117.000 3.000 -HME NB C1B C2B 108.000 3.000 -HME C1B NB FE 126.000 3.000 -HME C1B NB C4B 108.000 3.000 -HME FE NB C4B 126.000 3.000 -HME C1B C2B CAB 126.000 3.000 -HME C1B C2B C3B 108.000 3.000 -HME CAB C2B C3B 126.000 3.000 -HME C2B CAB HAB1 109.470 3.000 -HME C2B CAB HAB2 109.470 3.000 -HME C2B CAB CBB 109.470 3.000 -HME HAB1 CAB HAB2 107.900 3.000 -HME HAB1 CAB CBB 109.470 3.000 -HME HAB2 CAB CBB 109.470 3.000 -HME CAB CBB HBB3 109.470 3.000 -HME CAB CBB HBB2 109.470 3.000 -HME CAB CBB HBB1 109.470 3.000 -HME HBB3 CBB HBB2 109.470 3.000 -HME HBB3 CBB HBB1 109.470 3.000 -HME HBB2 CBB HBB1 109.470 3.000 -HME C2B C3B CMB 126.000 3.000 -HME C2B C3B C4B 108.000 3.000 -HME CMB C3B C4B 126.000 3.000 -HME C3B CMB HMB3 109.470 3.000 -HME C3B CMB HMB2 109.470 3.000 -HME C3B CMB HMB1 109.470 3.000 -HME HMB3 CMB HMB2 109.470 3.000 -HME HMB3 CMB HMB1 109.470 3.000 -HME HMB2 CMB HMB1 109.470 3.000 -HME C3B C4B C1C 108.000 3.000 -HME C3B C4B NB 108.000 3.000 -HME C1C C4B NB 108.000 3.000 -HME C4B C1C NC 108.000 3.000 -HME C4B C1C C2C 108.000 3.000 -HME NC C1C C2C 108.000 3.000 -HME C1C NC FE 126.000 3.000 -HME C1C NC C4C 108.000 3.000 -HME FE NC C4C 126.000 3.000 -HME C1C C2C CMC 126.000 3.000 -HME C1C C2C C3C 108.000 3.000 -HME CMC C2C C3C 126.000 3.000 -HME C2C CMC HMC3 109.470 3.000 -HME C2C CMC HMC2 109.470 3.000 -HME C2C CMC HMC1 109.470 3.000 -HME HMC3 CMC HMC2 109.470 3.000 -HME HMC3 CMC HMC1 109.470 3.000 -HME HMC2 CMC HMC1 109.470 3.000 -HME C2C C3C CAC 126.000 3.000 -HME C2C C3C C4C 108.000 3.000 -HME CAC C3C C4C 126.000 3.000 -HME C3C CAC HAC1 109.470 3.000 -HME C3C CAC HAC2 109.470 3.000 -HME C3C CAC CBC 109.470 3.000 -HME HAC1 CAC HAC2 107.900 3.000 -HME HAC1 CAC CBC 109.470 3.000 -HME HAC2 CAC CBC 109.470 3.000 -HME CAC CBC HBC3 109.470 3.000 -HME CAC CBC HBC2 109.470 3.000 -HME CAC CBC HBC1 109.470 3.000 -HME HBC3 CBC HBC2 109.470 3.000 -HME HBC3 CBC HBC1 109.470 3.000 -HME HBC2 CBC HBC1 109.470 3.000 +HME FE NC C4C 126.7500 5.0 +HME FE NC C1C 126.7500 5.0 +HME FE NB C4B 126.7500 5.0 +HME FE NB C1B 126.7500 5.0 +HME FE NA C4A 126.7500 5.0 +HME FE NA C1A 126.7500 5.0 +HME FE ND C4D 126.7500 5.0 +HME FE ND C1D 126.7500 5.0 +HME C4C NC C1C 106.500 1.50 +HME C4B NB C1B 106.500 1.50 +HME C4A NA C1A 106.500 1.50 +HME C4D ND C1D 106.500 1.50 +HME NC C4C C3C 109.259 1.50 +HME NC C4C CHC 122.393 3.00 +HME C3C C4C CHC 128.348 3.00 +HME C4C C3C C2C 107.569 3.00 +HME C4C C3C CAC 126.071 3.00 +HME C2C C3C CAC 126.360 2.33 +HME C3C C2C C1C 107.869 3.00 +HME C3C C2C CMC 124.873 1.50 +HME C1C C2C CMC 127.259 3.00 +HME NC C1C C2C 108.803 1.50 +HME NC C1C C4B 120.648 2.35 +HME C2C C1C C4B 130.549 2.05 +HME NB C4B C1C 120.648 2.35 +HME NB C4B C3B 108.803 1.50 +HME C1C C4B C3B 130.549 2.05 +HME C4B C3B C2B 107.869 3.00 +HME C4B C3B CMB 127.259 3.00 +HME C2B C3B CMB 124.873 1.50 +HME C3B C2B C1B 107.569 3.00 +HME C3B C2B CAB 126.360 2.33 +HME C1B C2B CAB 126.071 3.00 +HME NB C1B C2B 109.259 1.50 +HME NB C1B CHB 122.393 3.00 +HME C2B C1B CHB 128.348 3.00 +HME C1B CHB CHA 126.009 3.00 +HME C1B CHB HHB 118.321 3.00 +HME CHA CHB HHB 115.670 1.98 +HME CHB CHA C4A 126.009 3.00 +HME CHB CHA HHA 115.670 1.98 +HME C4A CHA HHA 118.321 3.00 +HME NA C4A CHA 122.393 3.00 +HME NA C4A C3A 109.259 1.50 +HME CHA C4A C3A 128.348 3.00 +HME C4A C3A C2A 107.569 3.00 +HME C4A C3A CMA 126.812 1.50 +HME C2A C3A CMA 125.618 1.50 +HME C3A C2A C1A 107.869 3.00 +HME C3A C2A CAA 126.743 3.00 +HME C1A C2A CAA 125.388 3.00 +HME NA C1A C2A 108.803 1.50 +HME NA C1A C4D 120.648 2.35 +HME C2A C1A C4D 130.549 2.05 +HME ND C4D C1A 120.648 2.35 +HME ND C4D C3D 108.803 1.50 +HME C1A C4D C3D 130.549 2.05 +HME C4D C3D C2D 107.869 3.00 +HME C4D C3D CAD 125.388 3.00 +HME C2D C3D CAD 126.743 3.00 +HME C3D C2D C1D 107.569 3.00 +HME C3D C2D CMD 125.618 1.50 +HME C1D C2D CMD 126.812 1.50 +HME ND C1D C2D 109.259 1.50 +HME ND C1D CHD 122.393 3.00 +HME C2D C1D CHD 128.348 3.00 +HME C1D CHD CHC 126.009 3.00 +HME C1D CHD HHD 118.321 3.00 +HME CHC CHD HHD 115.670 1.98 +HME C4C CHC CHD 126.009 3.00 +HME C4C CHC HHC 118.321 3.00 +HME CHD CHC HHC 115.670 1.98 +HME C3C CAC CBC 112.705 1.50 +HME C3C CAC HAC1 109.068 1.50 +HME C3C CAC HAC2 109.068 1.50 +HME CBC CAC HAC1 108.996 1.50 +HME CBC CAC HAC2 108.996 1.50 +HME HAC1 CAC HAC2 107.849 1.50 +HME CAC CBC HBC1 109.532 1.50 +HME CAC CBC HBC2 109.532 1.50 +HME CAC CBC HBC3 109.532 1.50 +HME HBC1 CBC HBC2 109.323 2.47 +HME HBC1 CBC HBC3 109.323 2.47 +HME HBC2 CBC HBC3 109.323 2.47 +HME C2C CMC HMC1 109.544 1.50 +HME C2C CMC HMC2 109.544 1.50 +HME C2C CMC HMC3 109.544 1.50 +HME HMC1 CMC HMC2 109.322 1.87 +HME HMC1 CMC HMC3 109.322 1.87 +HME HMC2 CMC HMC3 109.322 1.87 +HME C3B CMB HMB1 109.544 1.50 +HME C3B CMB HMB2 109.544 1.50 +HME C3B CMB HMB3 109.544 1.50 +HME HMB1 CMB HMB2 109.322 1.87 +HME HMB1 CMB HMB3 109.322 1.87 +HME HMB2 CMB HMB3 109.322 1.87 +HME C2B CAB CBB 112.705 1.50 +HME C2B CAB HAB1 109.068 1.50 +HME C2B CAB HAB2 109.068 1.50 +HME CBB CAB HAB1 108.996 1.50 +HME CBB CAB HAB2 108.996 1.50 +HME HAB1 CAB HAB2 107.849 1.50 +HME CAB CBB HBB1 109.532 1.50 +HME CAB CBB HBB2 109.532 1.50 +HME CAB CBB HBB3 109.532 1.50 +HME HBB1 CBB HBB2 109.323 2.47 +HME HBB1 CBB HBB3 109.323 2.47 +HME HBB2 CBB HBB3 109.323 2.47 +HME C3A CMA HMA1 109.572 1.50 +HME C3A CMA HMA2 109.572 1.50 +HME C3A CMA HMA3 109.572 1.50 +HME HMA1 CMA HMA2 109.322 1.87 +HME HMA1 CMA HMA3 109.322 1.87 +HME HMA2 CMA HMA3 109.322 1.87 +HME C2A CAA CBA 114.394 2.00 +HME C2A CAA HAA1 109.035 1.50 +HME C2A CAA HAA2 109.035 1.50 +HME CBA CAA HAA1 108.631 1.50 +HME CBA CAA HAA2 108.631 1.50 +HME HAA1 CAA HAA2 107.419 2.31 +HME CAA CBA CGA 114.716 3.00 +HME CAA CBA HBA1 108.790 1.50 +HME CAA CBA HBA2 108.790 1.50 +HME CGA CBA HBA1 108.586 1.50 +HME CGA CBA HBA2 108.586 1.50 +HME HBA1 CBA HBA2 107.505 1.50 +HME CBA CGA O1A 117.968 3.00 +HME CBA CGA O2A 117.968 3.00 +HME O1A CGA O2A 124.063 1.82 +HME C3D CAD CBD 114.394 2.00 +HME C3D CAD HAD1 109.035 1.50 +HME C3D CAD HAD2 109.035 1.50 +HME CBD CAD HAD1 108.631 1.50 +HME CBD CAD HAD2 108.631 1.50 +HME HAD1 CAD HAD2 107.419 2.31 +HME CAD CBD CGD 114.716 3.00 +HME CAD CBD HBD1 108.790 1.50 +HME CAD CBD HBD2 108.790 1.50 +HME CGD CBD HBD1 108.586 1.50 +HME CGD CBD HBD2 108.586 1.50 +HME HBD1 CBD HBD2 107.505 1.50 +HME CBD CGD O1D 117.968 3.00 +HME CBD CGD O2D 117.968 3.00 +HME O1D CGD O2D 124.063 1.82 +HME C2D CMD HMD1 109.572 1.50 +HME C2D CMD HMD2 109.572 1.50 +HME C2D CMD HMD3 109.572 1.50 +HME HMD1 CMD HMD2 109.322 1.87 +HME HMD1 CMD HMD3 109.322 1.87 +HME HMD2 CMD HMD3 109.322 1.87 +HME NC FE ND 90.11 6.07 +HME NC FE NB 90.11 6.07 +HME NC FE NA 180.0 9.38 +HME ND FE NB 180.0 9.38 +HME ND FE NA 90.11 6.07 +HME NB FE NA 90.11 6.07 loop_ _chem_comp_tor.comp_id @@ -457,124 +540,164 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HME var_1 O2D CGD CBD CAD -0.166 20.000 3 -HME var_2 CGD CBD CAD C3D -152.223 20.000 3 -HME var_3 CBD CAD C3D C4D 76.147 20.000 2 -HME CONST_1 CAD C3D C2D C1D 180.000 0.000 0 -HME var_4 C3D C2D CMD HMD1 24.324 20.000 1 -HME CONST_2 C3D C2D C1D ND 0.000 0.000 0 -HME var_5 C2D C1D CHD CHC 179.527 20.000 1 -HME CONST_3 C1D CHD CHC C4C -0.768 0.000 0 -HME var_6 CHD CHC C4C NC 0.154 20.000 1 -HME CONST_4 CHC C4C C3C C2C 180.000 0.000 0 -HME CONST_5 C2D C1D ND FE 180.000 0.000 0 -HME CONST_6 C1D ND C4D C3D 0.000 0.000 0 -HME var_7 C4D ND FE NA 0.000 20.000 1 -HME var_8 C1C NC FE NB 0.000 20.000 1 -HME var_9 C4B NB FE NC 0.000 20.000 1 -HME CONST_7 C1A NA FE ND 0.000 0.000 0 -HME CONST_8 CAD C3D C4D C1A 0.000 0.000 0 -HME CONST_9 C3D C4D C1A C2A 0.000 0.000 0 -HME CONST_10 C4D C1A NA FE 0.000 0.000 0 -HME CONST_11 C1A NA C4A C3A 0.000 0.000 0 -HME CONST_12 C4D C1A C2A C3A 180.000 0.000 0 -HME var_10 C1A C2A CAA CBA 69.762 20.000 2 -HME var_11 C2A CAA CBA CGA -179.157 20.000 3 -HME var_12 CAA CBA CGA O1A -55.963 20.000 3 -HME CONST_13 C1A C2A C3A C4A 0.000 0.000 0 -HME var_13 C2A C3A CMA HMA1 2.176 20.000 1 -HME CONST_14 C2A C3A C4A CHA 180.000 0.000 0 -HME var_14 C3A C4A CHA CHB 179.976 20.000 1 -HME var_15 C4A CHA CHB C1B -0.884 20.000 1 -HME CONST_15 CHA CHB C1B C2B -179.933 0.000 0 -HME CONST_16 CHB C1B NB FE 0.000 0.000 0 -HME CONST_17 C1B NB C4B C3B 0.000 0.000 0 -HME CONST_18 CHB C1B C2B C3B 180.000 0.000 0 -HME var_16 C1B C2B CAB CBB 84.993 20.000 2 -HME var_17 C2B CAB CBB HBB1 -77.397 20.000 3 -HME CONST_19 C1B C2B C3B C4B 0.000 0.000 0 -HME var_18 C2B C3B CMB HMB1 -109.933 20.000 1 -HME CONST_20 C2B C3B C4B C1C 180.000 0.000 0 -HME CONST_21 C3B C4B C1C C2C 0.000 0.000 0 -HME CONST_22 C4B C1C NC FE 0.000 0.000 0 -HME CONST_23 C1C NC C4C CHC 180.000 0.000 0 -HME CONST_24 C4B C1C C2C C3C 180.000 0.000 0 -HME var_19 C1C C2C CMC HMC1 -107.912 20.000 1 -HME CONST_25 C1C C2C C3C CAC 180.000 0.000 0 -HME var_20 C2C C3C CAC CBC -99.429 20.000 2 -HME var_21 C3C CAC CBC HBC1 -122.666 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -HME chir_01 FE NB ND NC cross2 +HME const_0 CHC C4C NC C1C 180.000 0.0 1 +HME const_1 C2C C1C NC C4C 0.000 0.0 1 +HME const_2 CHB C1B C2B CAB 0.000 0.0 1 +HME sp2_sp3_1 C3B C2B CAB CBB -90.000 20.0 6 +HME sp2_sp2_1 NB C1B CHB CHA 0.000 5.0 2 +HME sp2_sp2_2 C4A CHA CHB C1B 180.000 5.0 2 +HME sp2_sp2_3 NA C4A CHA CHB 0.000 5.0 2 +HME const_3 CMA C3A C4A CHA 0.000 0.0 1 +HME const_4 CAA C2A C3A CMA 0.000 0.0 1 +HME sp2_sp3_2 C4A C3A CMA HMA1 150.000 20.0 6 +HME const_5 NA C1A C2A CAA 180.000 0.0 1 +HME sp2_sp3_3 C3A C2A CAA CBA -90.000 20.0 6 +HME sp2_sp2_4 NA C1A C4D ND 180.000 5.0 2 +HME const_6 CAD C3D C4D ND 180.000 0.0 1 +HME const_7 CMD C2D C3D CAD 0.000 0.0 1 +HME sp2_sp3_4 C4D C3D CAD CBD -90.000 20.0 6 +HME const_8 CHB C1B NB C4B 180.000 0.0 1 +HME const_9 C1C C4B NB C1B 180.000 0.0 1 +HME const_10 CHD C1D C2D CMD 0.000 0.0 1 +HME sp2_sp3_5 C3D C2D CMD HMD1 150.000 20.0 6 +HME sp2_sp2_5 ND C1D CHD CHC 0.000 5.0 2 +HME sp2_sp2_6 C4C CHC CHD C1D 180.000 5.0 2 +HME sp3_sp3_1 C3C CAC CBC HBC1 180.000 10.0 3 +HME sp3_sp3_2 C2B CAB CBB HBB1 180.000 10.0 3 +HME const_11 CHA C4A NA C1A 180.000 0.0 1 +HME const_12 C2A C1A NA C4A 0.000 0.0 1 +HME sp3_sp3_3 C2A CAA CBA CGA 180.000 10.0 3 +HME sp2_sp3_6 O1A CGA CBA CAA 120.000 20.0 6 +HME sp3_sp3_4 C3D CAD CBD CGD 180.000 10.0 3 +HME sp2_sp3_7 O1D CGD CBD CAD 120.000 20.0 6 +HME const_13 C1A C4D ND C1D 180.000 0.0 1 +HME const_14 CHD C1D ND C4D 180.000 0.0 1 +HME sp2_sp2_7 NC C4C CHC CHD 0.000 5.0 2 +HME const_15 CAC C3C C4C CHC 0.000 0.0 1 +HME sp2_sp3_8 C4C C3C CAC CBC -90.000 20.0 6 +HME const_16 CMC C2C C3C CAC 0.000 0.0 1 +HME sp2_sp3_9 C3C C2C CMC HMC1 150.000 20.0 6 +HME const_17 NC C1C C2C CMC 180.000 0.0 1 +HME sp2_sp2_8 NC C1C C4B NB 180.000 5.0 2 +HME const_18 CMB C3B C4B NB 180.000 0.0 1 +HME const_19 CAB C2B C3B CMB 0.000 0.0 1 +HME sp2_sp3_10 C4B C3B CMB HMB1 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HME plan-1 NC 0.020 -HME plan-1 FE 0.020 -HME plan-1 C4C 0.020 -HME plan-1 C1C 0.020 -HME plan-1 C3C 0.020 -HME plan-1 C2C 0.020 -HME plan-1 CHC 0.020 -HME plan-1 CAC 0.020 -HME plan-1 CMC 0.020 -HME plan-1 C4B 0.020 -HME plan-1 NB 0.020 -HME plan-1 C1B 0.020 -HME plan-1 C3B 0.020 -HME plan-1 C2B 0.020 -HME plan-1 CMB 0.020 -HME plan-1 CAB 0.020 -HME plan-1 CHB 0.020 -HME plan-1 CHA 0.020 -HME plan-1 HHB 0.020 -HME plan-1 HHC 0.020 -HME plan-1 HHA 0.020 -HME plan-2 NA 0.020 -HME plan-2 FE 0.020 -HME plan-2 C4A 0.020 -HME plan-2 C1A 0.020 -HME plan-2 C3A 0.020 -HME plan-2 C2A 0.020 -HME plan-2 CHA 0.020 -HME plan-2 CMA 0.020 -HME plan-2 CAA 0.020 -HME plan-2 C4D 0.020 -HME plan-2 ND 0.020 -HME plan-2 C1D 0.020 -HME plan-2 C3D 0.020 -HME plan-2 C2D 0.020 -HME plan-2 CAD 0.020 -HME plan-2 CMD 0.020 -HME plan-2 CHD 0.020 -HME plan-2 HHA 0.020 -HME plan-2 HHD 0.020 -HME plan-3 CHA 0.020 -HME plan-3 CHB 0.020 -HME plan-3 C4A 0.020 -HME plan-3 HHA 0.020 -HME plan-3 HHB 0.020 -HME plan-4 CHD 0.020 -HME plan-4 C1D 0.020 -HME plan-4 CHC 0.020 -HME plan-4 HHD 0.020 -HME plan-4 C4C 0.020 -HME plan-4 HHC 0.020 -HME plan-5 CGA 0.020 -HME plan-5 CBA 0.020 -HME plan-5 O1A 0.020 -HME plan-5 O2A 0.020 -HME plan-6 CGD 0.020 -HME plan-6 CBD 0.020 -HME plan-6 O1D 0.020 -HME plan-6 O2D 0.020 +HME plan-11 FE 0.060 +HME plan-11 NC 0.060 +HME plan-11 C4C 0.060 +HME plan-11 C1C 0.060 +HME plan-12 FE 0.060 +HME plan-12 NB 0.060 +HME plan-12 C4B 0.060 +HME plan-12 C1B 0.060 +HME plan-13 FE 0.060 +HME plan-13 NA 0.060 +HME plan-13 C4A 0.060 +HME plan-13 C1A 0.060 +HME plan-14 FE 0.060 +HME plan-14 ND 0.060 +HME plan-14 C4D 0.060 +HME plan-14 C1D 0.060 +HME plan-1 C1C 0.020 +HME plan-1 C2C 0.020 +HME plan-1 C3C 0.020 +HME plan-1 C4B 0.020 +HME plan-1 C4C 0.020 +HME plan-1 CAC 0.020 +HME plan-1 CHC 0.020 +HME plan-1 CMC 0.020 +HME plan-1 NC 0.020 +HME plan-2 C1B 0.020 +HME plan-2 C1C 0.020 +HME plan-2 C2B 0.020 +HME plan-2 C3B 0.020 +HME plan-2 C4B 0.020 +HME plan-2 CAB 0.020 +HME plan-2 CHB 0.020 +HME plan-2 CMB 0.020 +HME plan-2 NB 0.020 +HME plan-3 C1A 0.020 +HME plan-3 C2A 0.020 +HME plan-3 C3A 0.020 +HME plan-3 C4A 0.020 +HME plan-3 C4D 0.020 +HME plan-3 CAA 0.020 +HME plan-3 CHA 0.020 +HME plan-3 CMA 0.020 +HME plan-3 NA 0.020 +HME plan-4 C1A 0.020 +HME plan-4 C1D 0.020 +HME plan-4 C2D 0.020 +HME plan-4 C3D 0.020 +HME plan-4 C4D 0.020 +HME plan-4 CAD 0.020 +HME plan-4 CHD 0.020 +HME plan-4 CMD 0.020 +HME plan-4 ND 0.020 +HME plan-5 C1B 0.020 +HME plan-5 CHA 0.020 +HME plan-5 CHB 0.020 +HME plan-5 HHB 0.020 +HME plan-6 C4A 0.020 +HME plan-6 CHA 0.020 +HME plan-6 CHB 0.020 +HME plan-6 HHA 0.020 +HME plan-7 C1D 0.020 +HME plan-7 CHC 0.020 +HME plan-7 CHD 0.020 +HME plan-7 HHD 0.020 +HME plan-8 C4C 0.020 +HME plan-8 CHC 0.020 +HME plan-8 CHD 0.020 +HME plan-8 HHC 0.020 +HME plan-9 CBA 0.020 +HME plan-9 CGA 0.020 +HME plan-9 O1A 0.020 +HME plan-9 O2A 0.020 +HME plan-10 CBD 0.020 +HME plan-10 CGD 0.020 +HME plan-10 O1D 0.020 +HME plan-10 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HME ring-1 NC YES +HME ring-1 C4C YES +HME ring-1 C3C YES +HME ring-1 C2C YES +HME ring-1 C1C YES +HME ring-2 NB YES +HME ring-2 C4B YES +HME ring-2 C3B YES +HME ring-2 C2B YES +HME ring-2 C1B YES +HME ring-3 NA YES +HME ring-3 C4A YES +HME ring-3 C3A YES +HME ring-3 C2A YES +HME ring-3 C1A YES +HME ring-4 ND YES +HME ring-4 C4D YES +HME ring-4 C3D YES +HME ring-4 C2D YES +HME ring-4 C1D YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HME acedrg 311 'dictionary generator' +HME 'acedrg_database' 12 'data source' +HME rdkit 2019.09.1 'Chemoinformatics tool' +HME servalcat 0.4.93 'optimization tool' +HME metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HNI.cif b/h/HNI.cif index c76f00c3c..815a3e702 100644 --- a/h/HNI.cif +++ b/h/HNI.cif @@ -7,91 +7,92 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HNI HNI 'PROTOPORPHYRIN IX CONTAINING NI(II) ' NON-POLYMER 73 43 . +HNI HNI "PROTOPORPHYRIN IX CONTAINING NI(II)" NON-POLYMER 72 42 . data_comp_HNI loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HNI O2D O OC -0.500 0.000 0.000 0.000 -HNI CGD C C 0.000 -0.077 -0.216 -1.230 -HNI O1D O OC -0.500 0.926 -0.221 -1.977 -HNI CBD C CH2 0.000 -1.415 -0.495 -1.877 -HNI HBD1 H H 0.000 -1.218 -1.169 -2.714 -HNI HBD2 H H 0.000 -1.779 0.460 -2.259 -HNI CAD C CH2 0.000 -2.457 -1.107 -0.969 -HNI HAD1 H H 0.000 -2.512 -0.566 -0.022 -HNI HAD2 H H 0.000 -2.233 -2.158 -0.774 -HNI C3D C CR5 0.000 -3.774 -0.999 -1.689 -HNI C2D C CR5 0.000 -4.593 0.063 -1.746 -HNI CMD C CH3 0.000 -4.595 1.286 -0.864 -HNI HMD3 H H 0.000 -4.565 2.157 -1.467 -HNI HMD2 H H 0.000 -5.475 1.296 -0.275 -HNI HMD1 H H 0.000 -3.747 1.267 -0.230 -HNI C1D C CR5 0.000 -5.591 -0.249 -2.733 -HNI CHD C C1 0.000 -6.613 0.613 -3.026 -HNI HHD H H 0.000 -6.643 1.576 -2.546 -HNI C4D C CR5 0.000 -4.260 -1.966 -2.636 -HNI CHA C C1 0.000 -3.580 -3.179 -2.826 -HNI HHA H H 0.000 -2.846 -3.498 -2.106 -HNI ND N NR5 0.000 -5.388 -1.510 -3.354 -HNI NI NI NI 0.000 -6.250 -2.445 -4.674 -HNI NB N NR5 0.000 -7.223 -3.243 -6.115 -HNI C4B C CR5 0.000 -8.429 -2.936 -6.652 -HNI C3B C CR5 0.000 -8.849 -3.879 -7.686 -HNI CAB C C1 0.000 -10.276 -4.121 -8.121 -HNI HAB H H 0.000 -11.055 -4.170 -7.378 -HNI CBB C C2 0.000 -10.610 -4.286 -9.488 -HNI HBB2 H H 0.000 -11.643 -4.462 -9.814 -HNI HBB1 H H 0.000 -9.849 -4.244 -10.278 -HNI C2B C CR5 0.000 -7.802 -4.744 -7.784 -HNI CMB C CH3 0.000 -7.604 -5.955 -8.644 -HNI HMB3 H H 0.000 -6.745 -5.820 -9.248 -HNI HMB2 H H 0.000 -7.474 -6.806 -8.028 -HNI HMB1 H H 0.000 -8.453 -6.090 -9.261 -HNI C1B C CR5 0.000 -6.819 -4.306 -6.842 -HNI CHB C C1 0.000 -5.649 -4.967 -6.697 -HNI HHB H H 0.000 -5.387 -5.716 -7.425 -HNI NC N NR5 0.000 -7.580 -0.908 -4.625 -HNI C4C C CR5 0.000 -7.596 0.278 -3.915 -HNI C3C C CR5 0.000 -8.721 1.109 -4.276 -HNI CAC C C1 0.000 -8.991 2.459 -3.708 -HNI HAC H H 0.000 -8.777 2.659 -2.672 -HNI CBC C C2 0.000 -9.519 3.459 -4.512 -HNI HBC2 H H 0.000 -9.724 4.455 -4.116 -HNI HBC1 H H 0.000 -9.746 3.279 -5.564 -HNI C2C C CR5 0.000 -9.433 0.379 -5.187 -HNI CMC C CH3 0.000 -10.797 0.564 -5.789 -HNI HMC3 H H 0.000 -10.739 0.435 -6.839 -HNI HMC2 H H 0.000 -11.462 -0.151 -5.381 -HNI HMC1 H H 0.000 -11.149 1.539 -5.572 -HNI C1C C CR5 0.000 -8.739 -0.874 -5.346 -HNI CHC C C1 0.000 -9.186 -1.865 -6.223 -HNI HHC H H 0.000 -10.195 -1.788 -6.591 -HNI NA N NR5 0.000 -4.934 -3.720 -4.751 -HNI C4A C CR5 0.000 -4.791 -4.729 -5.678 -HNI C3A C CR5 0.000 -3.584 -5.512 -5.506 -HNI CMA C CH3 0.000 -3.125 -6.605 -6.435 -HNI HMA3 H H 0.000 -2.195 -6.336 -6.863 -HNI HMA2 H H 0.000 -3.016 -7.508 -5.892 -HNI HMA1 H H 0.000 -3.842 -6.739 -7.203 -HNI C2A C CR5 0.000 -2.984 -5.016 -4.399 -HNI C1A C CR5 0.000 -3.843 -3.962 -3.921 -HNI CAA C CH2 0.000 -1.642 -5.310 -3.824 -HNI HAA1 H H 0.000 -1.392 -4.501 -3.134 -HNI HAA2 H H 0.000 -0.923 -5.321 -4.646 -HNI CBA C CH2 0.000 -1.595 -6.605 -3.108 -HNI HBA1 H H 0.000 -1.429 -7.432 -3.801 -HNI HBA2 H H 0.000 -2.517 -6.779 -2.549 -HNI CGA C C 0.000 -0.431 -6.510 -2.146 -HNI O1A O OC -0.500 0.272 -5.478 -2.074 -HNI O2A O OC -0.500 -0.229 -7.522 -1.439 +HNI NI NI NI NI 2.00 26.014 7.063 27.393 +HNI CHA CHA C C1 0 26.401 7.105 30.789 +HNI CHB CHB C C1 0 28.024 4.302 27.221 +HNI CHC CHC C C1 0 25.343 6.790 24.050 +HNI CHD CHD C C1 0 23.712 9.593 27.652 +HNI NA NA N NRD5 1 27.042 5.869 28.795 +HNI C1A C1A C CR5 0 27.110 6.087 30.133 +HNI C2A C2A C CR5 0 27.965 5.158 30.698 +HNI C3A C3A C CR5 0 28.418 4.359 29.686 +HNI C4A C4A C CR5 0 27.848 4.811 28.518 +HNI CMA CMA C CH3 0 29.378 3.207 29.841 +HNI CAA CAA C CH2 0 28.319 5.043 32.160 +HNI CBA CBA C CH2 0 27.353 4.184 32.970 +HNI CGA CGA C C 0 27.572 4.236 34.479 +HNI O1A O1A O O 0 27.072 5.191 35.111 +HNI O2A O2A O OC -1 28.240 3.322 35.007 +HNI NB NB N NRD5 -1 26.595 5.724 25.870 +HNI C1B C1B C CR5 0 27.444 4.675 25.995 +HNI C2B C2B C CR5 0 27.623 4.060 24.755 +HNI C3B C3B C CR5 0 26.830 4.762 23.807 +HNI C4B C4B C CR5 0 26.231 5.794 24.530 +HNI CMB CMB C CH3 0 28.473 2.851 24.474 +HNI CAB CAB C C1 0 26.659 4.553 22.336 +HNI CBB CBB C C2 0 27.272 3.831 21.422 +HNI NC NC N NRD5 1 24.714 8.027 26.044 +HNI C1C C1C C CR5 0 24.613 7.791 24.714 +HNI C2C C2C C CR5 0 23.690 8.671 24.146 +HNI C3C C3C C CR5 0 23.177 9.490 25.188 +HNI C4C C4C C CR5 0 23.852 9.078 26.337 +HNI CMC CMC C CH3 0 23.275 8.717 22.700 +HNI CAC CAC C C1 0 22.189 10.611 25.145 +HNI CBC CBC C C2 0 21.670 11.346 24.185 +HNI ND ND N NRD5 -1 25.166 8.169 28.980 +HNI C1D C1D C CR5 0 24.276 9.192 28.875 +HNI C2D C2D C CR5 0 24.042 9.715 30.127 +HNI C3D C3D C CR5 0 24.804 9.010 31.016 +HNI C4D C4D C CR5 0 25.498 8.058 30.293 +HNI CMD CMD C CH3 0 23.132 10.864 30.486 +HNI CAD CAD C CH2 0 24.886 9.237 32.505 +HNI CBD CBD C CH2 0 26.006 10.183 32.928 +HNI CGD CGD C C 0 26.146 10.368 34.436 +HNI O1D O1D O O 0 26.990 9.669 35.036 +HNI O2D O2D O OC -1 25.410 11.208 34.994 +HNI HHA HHA H H 0 26.565 7.163 31.719 +HNI HHB HHB H H 0 28.663 3.607 27.158 +HNI HHC HHC H H 0 25.257 6.805 23.109 +HNI HHD HHD H H 0 23.163 10.360 27.707 +HNI HMA1 HMA1 H H 0 29.241 2.561 29.130 +HNI HMA2 HMA2 H H 0 29.232 2.762 30.691 +HNI HMA3 HMA3 H H 0 30.290 3.537 29.803 +HNI HAA1 HAA1 H H 0 28.350 5.940 32.559 +HNI HAA2 HAA2 H H 0 29.224 4.673 32.254 +HNI HBA1 HBA1 H H 0 27.436 3.248 32.673 +HNI HBA2 HBA2 H H 0 26.432 4.474 32.777 +HNI HMB1 HMB1 H H 0 28.072 2.327 23.764 +HNI HMB2 HMB2 H H 0 28.540 2.296 25.267 +HNI HMB3 HMB3 H H 0 29.362 3.134 24.203 +HNI HAB HAB H H 0 25.933 5.017 21.951 +HNI HBB1 HBB1 H H 0 26.953 3.832 20.535 +HNI HBB2 HBB2 H H 0 28.042 3.336 21.641 +HNI HMC1 HMC1 H H 0 22.355 9.013 22.632 +HNI HMC2 HMC2 H H 0 23.346 7.835 22.304 +HNI HMC3 HMC3 H H 0 23.849 9.334 22.217 +HNI HAC HAC H H 0 21.815 10.843 25.980 +HNI HBC1 HBC1 H H 0 21.012 11.989 24.393 +HNI HBC2 HBC2 H H 0 21.974 11.257 23.298 +HNI HMD1 HMD1 H H 0 22.616 10.642 31.278 +HNI HMD2 HMD2 H H 0 22.518 11.047 29.760 +HNI HMD3 HMD3 H H 0 23.665 11.656 30.662 +HNI HAD1 HAD1 H H 0 25.017 8.375 32.958 +HNI HAD2 HAD2 H H 0 24.033 9.590 32.838 +HNI HBD1 HBD1 H H 0 25.847 11.065 32.517 +HNI HBD2 HBD2 H H 0 26.859 9.842 32.573 loop_ _chem_comp_tree.comp_id @@ -99,177 +100,255 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HNI O2D n/a CGD START -HNI CGD O2D CBD . -HNI O1D CGD . . -HNI CBD CGD CAD . -HNI HBD1 CBD . . -HNI HBD2 CBD . . -HNI CAD CBD C3D . -HNI HAD1 CAD . . -HNI HAD2 CAD . . -HNI C3D CAD C4D . -HNI C2D C3D C1D . -HNI CMD C2D HMD1 . -HNI HMD3 CMD . . -HNI HMD2 CMD . . -HNI HMD1 CMD . . -HNI C1D C2D CHD . -HNI CHD C1D HHD . -HNI HHD CHD . . -HNI C4D C3D ND . -HNI CHA C4D HHA . -HNI HHA CHA . . -HNI ND C4D NI . -HNI NI ND NA . -HNI NB NI C4B . -HNI C4B NB C3B . -HNI C3B C4B C2B . -HNI CAB C3B CBB . -HNI HAB CAB . . -HNI CBB CAB HBB1 . -HNI HBB2 CBB . . -HNI HBB1 CBB . . -HNI C2B C3B C1B . -HNI CMB C2B HMB1 . -HNI HMB3 CMB . . -HNI HMB2 CMB . . -HNI HMB1 CMB . . -HNI C1B C2B CHB . -HNI CHB C1B HHB . -HNI HHB CHB . . -HNI NC NI C4C . -HNI C4C NC C3C . -HNI C3C C4C C2C . -HNI CAC C3C CBC . -HNI HAC CAC . . -HNI CBC CAC HBC1 . -HNI HBC2 CBC . . -HNI HBC1 CBC . . -HNI C2C C3C C1C . -HNI CMC C2C HMC1 . -HNI HMC3 CMC . . -HNI HMC2 CMC . . -HNI HMC1 CMC . . -HNI C1C C2C CHC . -HNI CHC C1C HHC . -HNI HHC CHC . . -HNI NA NI C4A . -HNI C4A NA C3A . -HNI C3A C4A C2A . -HNI CMA C3A HMA1 . -HNI HMA3 CMA . . -HNI HMA2 CMA . . -HNI HMA1 CMA . . -HNI C2A C3A CAA . -HNI C1A C2A . . -HNI CAA C2A CBA . -HNI HAA1 CAA . . -HNI HAA2 CAA . . -HNI CBA CAA CGA . -HNI HBA1 CBA . . -HNI HBA2 CBA . . -HNI CGA CBA O2A . -HNI O1A CGA . . -HNI O2A CGA . END -HNI CHA C1A . ADD -HNI CHB C4A . ADD -HNI CHC C4B . ADD -HNI CHD C4C . ADD -HNI NA C1A . ADD -HNI NB C1B . ADD -HNI NC C1C . ADD -HNI ND C1D . ADD +HNI O2D n/a CGD START +HNI CGD O2D CBD . +HNI O1D CGD . . +HNI CBD CGD CAD . +HNI HBD1 CBD . . +HNI HBD2 CBD . . +HNI CAD CBD C3D . +HNI HAD1 CAD . . +HNI HAD2 CAD . . +HNI C3D CAD C4D . +HNI C2D C3D C1D . +HNI CMD C2D HMD1 . +HNI HMD3 CMD . . +HNI HMD2 CMD . . +HNI HMD1 CMD . . +HNI C1D C2D CHD . +HNI CHD C1D HHD . +HNI HHD CHD . . +HNI C4D C3D ND . +HNI CHA C4D HHA . +HNI HHA CHA . . +HNI ND C4D NI . +HNI NI ND NA . +HNI NB NI C4B . +HNI C4B NB C3B . +HNI C3B C4B C2B . +HNI CAB C3B CBB . +HNI HAB CAB . . +HNI CBB CAB HBB1 . +HNI HBB2 CBB . . +HNI HBB1 CBB . . +HNI C2B C3B C1B . +HNI CMB C2B HMB1 . +HNI HMB3 CMB . . +HNI HMB2 CMB . . +HNI HMB1 CMB . . +HNI C1B C2B CHB . +HNI CHB C1B HHB . +HNI HHB CHB . . +HNI NC NI C4C . +HNI C4C NC C3C . +HNI C3C C4C C2C . +HNI CAC C3C CBC . +HNI HAC CAC . . +HNI CBC CAC HBC1 . +HNI HBC2 CBC . . +HNI HBC1 CBC . . +HNI C2C C3C C1C . +HNI CMC C2C HMC1 . +HNI HMC3 CMC . . +HNI HMC2 CMC . . +HNI HMC1 CMC . . +HNI C1C C2C CHC . +HNI CHC C1C HHC . +HNI HHC CHC . . +HNI NA NI C4A . +HNI C4A NA C3A . +HNI C3A C4A C2A . +HNI CMA C3A HMA1 . +HNI HMA3 CMA . . +HNI HMA2 CMA . . +HNI HMA1 CMA . . +HNI C2A C3A CAA . +HNI C1A C2A . . +HNI CAA C2A CBA . +HNI HAA1 CAA . . +HNI HAA2 CAA . . +HNI CBA CAA CGA . +HNI HBA1 CBA . . +HNI HBA2 CBA . . +HNI CGA CBA O2A . +HNI O1A CGA . . +HNI O2A CGA . END +HNI CHA C1A . ADD +HNI CHB C4A . ADD +HNI CHC C4B . ADD +HNI CHD C4C . ADD +HNI NA C1A . ADD +HNI NB C1B . ADD +HNI NC C1C . ADD +HNI ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HNI CHA C(C[5a]C[5a]N[5a])2(H) +HNI CHB C(C[5a]C[5a]N[5a])2(H) +HNI CHC C(C[5a]C[5a]N[5a])2(H) +HNI CHD C(C[5a]C[5a]N[5a])2(H) +HNI NA N[5a](C[5a]C[5a]C)2{2|C<4>} +HNI C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HNI C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HNI C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HNI C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HNI CMA C(C[5a]C[5a]2)(H)3 +HNI CAA C(C[5a]C[5a]2)(CCHH)(H)2 +HNI CBA C(CC[5a]HH)(COO)(H)2 +HNI CGA C(CCHH)(O)2 +HNI O1A O(CCO) +HNI O2A O(CCO) +HNI NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HNI C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HNI C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HNI C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HNI C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HNI CMB C(C[5a]C[5a]2)(H)3 +HNI CAB C(C[5a]C[5a]2)(CHH)(H) +HNI CBB C(CC[5a]H)(H)2 +HNI NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HNI C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HNI C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HNI C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HNI C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HNI CMC C(C[5a]C[5a]2)(H)3 +HNI CAC C(C[5a]C[5a]2)(CHH)(H) +HNI CBC C(CC[5a]H)(H)2 +HNI ND N[5a](C[5a]C[5a]C)2{2|C<4>} +HNI C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HNI C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HNI C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HNI C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HNI CMD C(C[5a]C[5a]2)(H)3 +HNI CAD C(C[5a]C[5a]2)(CCHH)(H)2 +HNI CBD C(CC[5a]HH)(COO)(H)2 +HNI CGD C(CCHH)(O)2 +HNI O1D O(CCO) +HNI O2D O(CCO) +HNI HHA H(CC[5a]2) +HNI HHB H(CC[5a]2) +HNI HHC H(CC[5a]2) +HNI HHD H(CC[5a]2) +HNI HMA1 H(CC[5a]HH) +HNI HMA2 H(CC[5a]HH) +HNI HMA3 H(CC[5a]HH) +HNI HAA1 H(CC[5a]CH) +HNI HAA2 H(CC[5a]CH) +HNI HBA1 H(CCCH) +HNI HBA2 H(CCCH) +HNI HMB1 H(CC[5a]HH) +HNI HMB2 H(CC[5a]HH) +HNI HMB3 H(CC[5a]HH) +HNI HAB H(CC[5a]C) +HNI HBB1 H(CCH) +HNI HBB2 H(CCH) +HNI HMC1 H(CC[5a]HH) +HNI HMC2 H(CC[5a]HH) +HNI HMC3 H(CC[5a]HH) +HNI HAC H(CC[5a]C) +HNI HBC1 H(CCH) +HNI HBC2 H(CCH) +HNI HMD1 H(CC[5a]HH) +HNI HMD2 H(CC[5a]HH) +HNI HMD3 H(CC[5a]HH) +HNI HAD1 H(CC[5a]CH) +HNI HAD2 H(CC[5a]CH) +HNI HBD1 H(CCCH) +HNI HBD2 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HNI NA NI single 2.100 0.020 2.100 0.020 -HNI NB NI single 2.100 0.020 2.100 0.020 -HNI NC NI single 2.100 0.020 2.100 0.020 -HNI NI ND single 2.100 0.020 2.100 0.020 -HNI CHA C1A double 1.483 0.020 1.483 0.020 -HNI CHA C4D single 1.483 0.020 1.483 0.020 -HNI HHA CHA single 1.082 0.013 0.975 0.010 -HNI CHB C4A single 1.483 0.020 1.483 0.020 -HNI CHB C1B double 1.483 0.020 1.483 0.020 -HNI HHB CHB single 1.082 0.013 0.975 0.010 -HNI CHC C4B double 1.483 0.020 1.483 0.020 -HNI CHC C1C single 1.483 0.020 1.483 0.020 -HNI HHC CHC single 1.082 0.013 0.975 0.010 -HNI CHD C4C double 1.483 0.020 1.483 0.020 -HNI CHD C1D single 1.483 0.020 1.483 0.020 -HNI HHD CHD single 1.082 0.013 0.975 0.010 -HNI NA C1A single 1.337 0.020 1.337 0.020 -HNI C4A NA double 1.337 0.020 1.337 0.020 -HNI C1A C2A single 1.490 0.020 1.490 0.020 -HNI C2A C3A double 1.490 0.020 1.490 0.020 -HNI CAA C2A single 1.510 0.020 1.510 0.020 -HNI C3A C4A single 1.490 0.020 1.490 0.020 -HNI CMA C3A single 1.506 0.020 1.506 0.020 -HNI HMA1 CMA single 1.089 0.010 0.989 0.005 -HNI HMA2 CMA single 1.089 0.010 0.989 0.005 -HNI HMA3 CMA single 1.089 0.010 0.989 0.005 -HNI CBA CAA single 1.524 0.020 1.524 0.020 -HNI HAA1 CAA single 1.089 0.010 0.989 0.005 -HNI HAA2 CAA single 1.089 0.010 0.989 0.005 -HNI CGA CBA single 1.510 0.020 1.510 0.020 -HNI HBA1 CBA single 1.089 0.010 0.989 0.005 -HNI HBA2 CBA single 1.089 0.010 0.989 0.005 -HNI O1A CGA deloc 1.250 0.020 1.250 0.020 -HNI O2A CGA deloc 1.250 0.020 1.250 0.020 -HNI NB C1B single 1.337 0.020 1.337 0.020 -HNI C4B NB single 1.337 0.020 1.337 0.020 -HNI C1B C2B single 1.490 0.020 1.490 0.020 -HNI C2B C3B double 1.490 0.020 1.490 0.020 -HNI CMB C2B single 1.506 0.020 1.506 0.020 -HNI C3B C4B single 1.490 0.020 1.490 0.020 -HNI CAB C3B single 1.483 0.020 1.483 0.020 -HNI HMB1 CMB single 1.089 0.010 0.989 0.005 -HNI HMB2 CMB single 1.089 0.010 0.989 0.005 -HNI HMB3 CMB single 1.089 0.010 0.989 0.005 -HNI CBB CAB double 1.320 0.020 1.320 0.020 -HNI HAB CAB single 1.082 0.013 0.975 0.010 -HNI HBB1 CBB single 1.082 0.013 0.975 0.010 -HNI HBB2 CBB single 1.082 0.013 0.975 0.010 -HNI NC C1C double 1.337 0.020 1.337 0.020 -HNI C4C NC single 1.337 0.020 1.337 0.020 -HNI C1C C2C single 1.490 0.020 1.490 0.020 -HNI C2C C3C double 1.490 0.020 1.490 0.020 -HNI CMC C2C single 1.506 0.020 1.506 0.020 -HNI C3C C4C single 1.490 0.020 1.490 0.020 -HNI CAC C3C single 1.483 0.020 1.483 0.020 -HNI HMC1 CMC single 1.089 0.010 0.989 0.005 -HNI HMC2 CMC single 1.089 0.010 0.989 0.005 -HNI HMC3 CMC single 1.089 0.010 0.989 0.005 -HNI CBC CAC double 1.320 0.020 1.320 0.020 -HNI HAC CAC single 1.082 0.013 0.975 0.010 -HNI HBC1 CBC single 1.082 0.013 0.975 0.010 -HNI HBC2 CBC single 1.082 0.013 0.975 0.010 -HNI ND C1D single 1.337 0.020 1.337 0.020 -HNI ND C4D single 1.337 0.020 1.337 0.020 -HNI C1D C2D double 1.490 0.020 1.490 0.020 -HNI C2D C3D single 1.490 0.020 1.490 0.020 -HNI CMD C2D single 1.506 0.020 1.506 0.020 -HNI C4D C3D double 1.490 0.020 1.490 0.020 -HNI C3D CAD single 1.510 0.020 1.510 0.020 -HNI HMD1 CMD single 1.089 0.010 0.989 0.005 -HNI HMD2 CMD single 1.089 0.010 0.989 0.005 -HNI HMD3 CMD single 1.089 0.010 0.989 0.005 -HNI CAD CBD single 1.524 0.020 1.524 0.020 -HNI HAD1 CAD single 1.089 0.010 0.989 0.005 -HNI HAD2 CAD single 1.089 0.010 0.989 0.005 -HNI CBD CGD single 1.510 0.020 1.510 0.020 -HNI HBD1 CBD single 1.089 0.010 0.989 0.005 -HNI HBD2 CBD single 1.089 0.010 0.989 0.005 -HNI O1D CGD deloc 1.250 0.020 1.250 0.020 -HNI CGD O2D deloc 1.250 0.020 1.250 0.020 +HNI NI NA SINGLE n 2.07 0.05 2.07 0.05 +HNI NI NB SINGLE n 2.07 0.05 2.07 0.05 +HNI NI NC SINGLE n 2.07 0.05 2.07 0.05 +HNI NI ND SINGLE n 2.07 0.05 2.07 0.05 +HNI CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +HNI CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +HNI CHB C4A SINGLE n 1.393 0.0200 1.393 0.0200 +HNI CHB C1B DOUBLE n 1.393 0.0200 1.393 0.0200 +HNI CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +HNI CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +HNI CHD C4C DOUBLE n 1.407 0.0200 1.407 0.0200 +HNI CHD C1D SINGLE n 1.393 0.0200 1.393 0.0200 +HNI NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +HNI NA C4A DOUBLE y 1.350 0.0200 1.350 0.0200 +HNI C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +HNI C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +HNI C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +HNI C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +HNI C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +HNI CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +HNI CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +HNI CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +HNI CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +HNI NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +HNI NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +HNI C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +HNI C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 +HNI C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +HNI C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +HNI C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +HNI CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +HNI NC C1C DOUBLE y 1.350 0.0200 1.350 0.0200 +HNI NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +HNI C1C C2C SINGLE y 1.379 0.0175 1.379 0.0175 +HNI C2C C3C DOUBLE y 1.401 0.0200 1.401 0.0200 +HNI C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +HNI C3C C4C SINGLE y 1.388 0.0111 1.388 0.0111 +HNI C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +HNI CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +HNI ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +HNI ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +HNI C1D C2D DOUBLE y 1.361 0.0165 1.361 0.0165 +HNI C2D C3D SINGLE y 1.361 0.0149 1.361 0.0149 +HNI C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +HNI C3D C4D DOUBLE y 1.374 0.0147 1.374 0.0147 +HNI C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +HNI CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +HNI CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +HNI CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +HNI CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +HNI CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +HNI CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +HNI CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +HNI CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +HNI CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +HNI CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +HNI CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +HNI CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +HNI CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +HNI CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +HNI CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +HNI CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +HNI CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +HNI CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +HNI CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +HNI CBB HBB1 SINGLE n 1.085 0.0150 0.943 0.0100 +HNI CBB HBB2 SINGLE n 1.085 0.0150 0.943 0.0100 +HNI CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +HNI CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +HNI CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +HNI CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +HNI CBC HBC1 SINGLE n 1.085 0.0150 0.943 0.0100 +HNI CBC HBC2 SINGLE n 1.085 0.0150 0.943 0.0100 +HNI CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +HNI CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +HNI CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +HNI CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +HNI CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +HNI CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +HNI CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -278,150 +357,150 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HNI O2D CGD O1D 123.000 3.000 -HNI O2D CGD CBD 118.500 3.000 -HNI O1D CGD CBD 118.500 3.000 -HNI CGD CBD HBD1 109.470 3.000 -HNI CGD CBD HBD2 109.470 3.000 -HNI CGD CBD CAD 109.470 3.000 -HNI HBD1 CBD HBD2 107.900 3.000 -HNI HBD1 CBD CAD 109.470 3.000 -HNI HBD2 CBD CAD 109.470 3.000 -HNI CBD CAD HAD1 109.470 3.000 -HNI CBD CAD HAD2 109.470 3.000 -HNI CBD CAD C3D 109.470 3.000 -HNI HAD1 CAD HAD2 107.900 3.000 -HNI HAD1 CAD C3D 109.470 3.000 -HNI HAD2 CAD C3D 109.470 3.000 -HNI CAD C3D C2D 126.000 3.000 -HNI CAD C3D C4D 126.000 3.000 -HNI C2D C3D C4D 108.000 3.000 -HNI C3D C2D CMD 126.000 3.000 -HNI C3D C2D C1D 108.000 3.000 -HNI CMD C2D C1D 126.000 3.000 -HNI C2D CMD HMD3 109.470 3.000 -HNI C2D CMD HMD2 109.470 3.000 -HNI C2D CMD HMD1 109.470 3.000 -HNI HMD3 CMD HMD2 109.470 3.000 -HNI HMD3 CMD HMD1 109.470 3.000 -HNI HMD2 CMD HMD1 109.470 3.000 -HNI C2D C1D CHD 117.000 3.000 -HNI C2D C1D ND 108.000 3.000 -HNI CHD C1D ND 108.000 3.000 -HNI C1D CHD HHD 120.000 3.000 -HNI C1D CHD C4C 120.000 3.000 -HNI HHD CHD C4C 120.000 3.000 -HNI C3D C4D CHA 117.000 3.000 -HNI C3D C4D ND 108.000 3.000 -HNI CHA C4D ND 108.000 3.000 -HNI C4D CHA HHA 120.000 3.000 -HNI C4D CHA C1A 120.000 3.000 -HNI HHA CHA C1A 120.000 3.000 -HNI C4D ND NI 108.000 3.000 -HNI C4D ND C1D 108.000 3.000 -HNI NI ND C1D 108.000 3.000 -HNI ND NI NB 180.000 3.000 -HNI ND NI NC 90.000 3.000 -HNI ND NI NA 90.000 3.000 -HNI NB NI NC 90.000 3.000 -HNI NB NI NA 90.000 3.000 -HNI NC NI NA 180.000 3.000 -HNI NI NB C4B 108.000 3.000 -HNI NI NB C1B 108.000 3.000 -HNI C4B NB C1B 108.000 3.000 -HNI NB C4B C3B 108.000 3.000 -HNI NB C4B CHC 108.000 3.000 -HNI C3B C4B CHC 117.000 3.000 -HNI C4B C3B CAB 117.000 3.000 -HNI C4B C3B C2B 108.000 3.000 -HNI CAB C3B C2B 117.000 3.000 -HNI C3B CAB HAB 120.000 3.000 -HNI C3B CAB CBB 120.000 3.000 -HNI HAB CAB CBB 120.000 3.000 -HNI CAB CBB HBB2 120.000 3.000 -HNI CAB CBB HBB1 120.000 3.000 -HNI HBB2 CBB HBB1 120.000 3.000 -HNI C3B C2B CMB 126.000 3.000 -HNI C3B C2B C1B 108.000 3.000 -HNI CMB C2B C1B 126.000 3.000 -HNI C2B CMB HMB3 109.470 3.000 -HNI C2B CMB HMB2 109.470 3.000 -HNI C2B CMB HMB1 109.470 3.000 -HNI HMB3 CMB HMB2 109.470 3.000 -HNI HMB3 CMB HMB1 109.470 3.000 -HNI HMB2 CMB HMB1 109.470 3.000 -HNI C2B C1B CHB 117.000 3.000 -HNI C2B C1B NB 108.000 3.000 -HNI CHB C1B NB 108.000 3.000 -HNI C1B CHB HHB 120.000 3.000 -HNI C1B CHB C4A 120.000 3.000 -HNI HHB CHB C4A 120.000 3.000 -HNI NI NC C4C 108.000 3.000 -HNI NI NC C1C 108.000 3.000 -HNI C4C NC C1C 108.000 3.000 -HNI NC C4C C3C 108.000 3.000 -HNI NC C4C CHD 108.000 3.000 -HNI C3C C4C CHD 117.000 3.000 -HNI C4C C3C CAC 117.000 3.000 -HNI C4C C3C C2C 108.000 3.000 -HNI CAC C3C C2C 117.000 3.000 -HNI C3C CAC HAC 120.000 3.000 -HNI C3C CAC CBC 120.000 3.000 -HNI HAC CAC CBC 120.000 3.000 -HNI CAC CBC HBC2 120.000 3.000 -HNI CAC CBC HBC1 120.000 3.000 -HNI HBC2 CBC HBC1 120.000 3.000 -HNI C3C C2C CMC 126.000 3.000 -HNI C3C C2C C1C 108.000 3.000 -HNI CMC C2C C1C 126.000 3.000 -HNI C2C CMC HMC3 109.470 3.000 -HNI C2C CMC HMC2 109.470 3.000 -HNI C2C CMC HMC1 109.470 3.000 -HNI HMC3 CMC HMC2 109.470 3.000 -HNI HMC3 CMC HMC1 109.470 3.000 -HNI HMC2 CMC HMC1 109.470 3.000 -HNI C2C C1C CHC 117.000 3.000 -HNI C2C C1C NC 108.000 3.000 -HNI CHC C1C NC 108.000 3.000 -HNI C1C CHC HHC 120.000 3.000 -HNI C1C CHC C4B 120.000 3.000 -HNI HHC CHC C4B 120.000 3.000 -HNI NI NA C4A 108.000 3.000 -HNI NI NA C1A 108.000 3.000 -HNI C4A NA C1A 108.000 3.000 -HNI NA C4A C3A 108.000 3.000 -HNI NA C4A CHB 108.000 3.000 -HNI C3A C4A CHB 117.000 3.000 -HNI C4A C3A CMA 126.000 3.000 -HNI C4A C3A C2A 108.000 3.000 -HNI CMA C3A C2A 126.000 3.000 -HNI C3A CMA HMA3 109.470 3.000 -HNI C3A CMA HMA2 109.470 3.000 -HNI C3A CMA HMA1 109.470 3.000 -HNI HMA3 CMA HMA2 109.470 3.000 -HNI HMA3 CMA HMA1 109.470 3.000 -HNI HMA2 CMA HMA1 109.470 3.000 -HNI C3A C2A C1A 108.000 3.000 -HNI C3A C2A CAA 126.000 3.000 -HNI C1A C2A CAA 126.000 3.000 -HNI C2A C1A CHA 117.000 3.000 -HNI C2A C1A NA 108.000 3.000 -HNI CHA C1A NA 108.000 3.000 -HNI C2A CAA HAA1 109.470 3.000 -HNI C2A CAA HAA2 109.470 3.000 -HNI C2A CAA CBA 109.470 3.000 -HNI HAA1 CAA HAA2 107.900 3.000 -HNI HAA1 CAA CBA 109.470 3.000 -HNI HAA2 CAA CBA 109.470 3.000 -HNI CAA CBA HBA1 109.470 3.000 -HNI CAA CBA HBA2 109.470 3.000 -HNI CAA CBA CGA 109.470 3.000 -HNI HBA1 CBA HBA2 107.900 3.000 -HNI HBA1 CBA CGA 109.470 3.000 -HNI HBA2 CBA CGA 109.470 3.000 -HNI CBA CGA O1A 118.500 3.000 -HNI CBA CGA O2A 118.500 3.000 -HNI O1A CGA O2A 123.000 3.000 +HNI NI NA C1A 127.3755 5.0 +HNI NI NA C4A 127.3755 5.0 +HNI NI NB C1B 127.1020 5.0 +HNI NI NB C4B 127.1020 5.0 +HNI NI NC C1C 127.1020 5.0 +HNI NI NC C4C 127.1020 5.0 +HNI NI ND C1D 127.3755 5.0 +HNI NI ND C4D 127.3755 5.0 +HNI C1A CHA C4D 124.237 3.00 +HNI C1A CHA HHA 117.882 3.00 +HNI C4D CHA HHA 117.882 3.00 +HNI C4A CHB C1B 124.237 3.00 +HNI C4A CHB HHB 117.882 3.00 +HNI C1B CHB HHB 117.882 3.00 +HNI C4B CHC C1C 124.237 3.00 +HNI C4B CHC HHC 117.882 3.00 +HNI C1C CHC HHC 117.882 3.00 +HNI C4C CHD C1D 124.237 3.00 +HNI C4C CHD HHD 117.882 3.00 +HNI C1D CHD HHD 117.882 3.00 +HNI C1A NA C4A 105.249 3.00 +HNI CHA C1A NA 122.751 3.00 +HNI CHA C1A C2A 128.506 3.00 +HNI NA C1A C2A 108.743 1.50 +HNI C1A C2A C3A 108.632 3.00 +HNI C1A C2A CAA 125.377 3.00 +HNI C3A C2A CAA 125.990 1.50 +HNI C2A C3A C4A 108.632 3.00 +HNI C2A C3A CMA 124.744 3.00 +HNI C4A C3A CMA 126.624 1.50 +HNI CHB C4A NA 122.751 3.00 +HNI CHB C4A C3A 128.506 3.00 +HNI NA C4A C3A 108.743 1.50 +HNI C3A CMA HMA1 109.572 1.50 +HNI C3A CMA HMA2 109.572 1.50 +HNI C3A CMA HMA3 109.572 1.50 +HNI HMA1 CMA HMA2 109.322 1.87 +HNI HMA1 CMA HMA3 109.322 1.87 +HNI HMA2 CMA HMA3 109.322 1.87 +HNI C2A CAA CBA 113.932 3.00 +HNI C2A CAA HAA1 109.001 1.50 +HNI C2A CAA HAA2 109.001 1.50 +HNI CBA CAA HAA1 108.631 1.50 +HNI CBA CAA HAA2 108.631 1.50 +HNI HAA1 CAA HAA2 107.419 2.31 +HNI CAA CBA CGA 114.716 3.00 +HNI CAA CBA HBA1 108.790 1.50 +HNI CAA CBA HBA2 108.790 1.50 +HNI CGA CBA HBA1 108.586 1.50 +HNI CGA CBA HBA2 108.586 1.50 +HNI HBA1 CBA HBA2 107.505 1.50 +HNI CBA CGA O1A 117.968 3.00 +HNI CBA CGA O2A 117.968 3.00 +HNI O1A CGA O2A 124.063 1.82 +HNI C1B NB C4B 105.796 3.00 +HNI CHB C1B NB 122.477 3.00 +HNI CHB C1B C2B 128.232 3.00 +HNI NB C1B C2B 109.291 1.50 +HNI C1B C2B C3B 108.186 3.00 +HNI C1B C2B CMB 126.778 1.50 +HNI C3B C2B CMB 125.036 3.00 +HNI C2B C3B C4B 107.432 3.00 +HNI C2B C3B CAB 125.770 3.00 +HNI C4B C3B CAB 126.798 3.00 +HNI CHC C4B NB 121.757 3.00 +HNI CHC C4B C3B 128.949 3.00 +HNI NB C4B C3B 109.294 2.29 +HNI C2B CMB HMB1 109.572 1.50 +HNI C2B CMB HMB2 109.572 1.50 +HNI C2B CMB HMB3 109.572 1.50 +HNI HMB1 CMB HMB2 109.322 1.87 +HNI HMB1 CMB HMB3 109.322 1.87 +HNI HMB2 CMB HMB3 109.322 1.87 +HNI C3B CAB CBB 127.109 3.00 +HNI C3B CAB HAB 116.019 1.61 +HNI CBB CAB HAB 116.872 2.59 +HNI CAB CBB HBB1 119.970 1.50 +HNI CAB CBB HBB2 119.970 1.50 +HNI HBB1 CBB HBB2 120.061 1.50 +HNI C1C NC C4C 105.796 3.00 +HNI CHC C1C NC 122.477 3.00 +HNI CHC C1C C2C 128.232 3.00 +HNI NC C1C C2C 109.291 1.50 +HNI C1C C2C C3C 108.186 3.00 +HNI C1C C2C CMC 126.778 1.50 +HNI C3C C2C CMC 125.036 3.00 +HNI C2C C3C C4C 107.432 3.00 +HNI C2C C3C CAC 125.770 3.00 +HNI C4C C3C CAC 126.798 3.00 +HNI CHD C4C NC 121.757 3.00 +HNI CHD C4C C3C 128.949 3.00 +HNI NC C4C C3C 109.294 2.29 +HNI C2C CMC HMC1 109.572 1.50 +HNI C2C CMC HMC2 109.572 1.50 +HNI C2C CMC HMC3 109.572 1.50 +HNI HMC1 CMC HMC2 109.322 1.87 +HNI HMC1 CMC HMC3 109.322 1.87 +HNI HMC2 CMC HMC3 109.322 1.87 +HNI C3C CAC CBC 127.109 3.00 +HNI C3C CAC HAC 116.019 1.61 +HNI CBC CAC HAC 116.872 2.59 +HNI CAC CBC HBC1 119.970 1.50 +HNI CAC CBC HBC2 119.970 1.50 +HNI HBC1 CBC HBC2 120.061 1.50 +HNI C1D ND C4D 105.249 3.00 +HNI CHD C1D ND 122.751 3.00 +HNI CHD C1D C2D 128.506 3.00 +HNI ND C1D C2D 108.743 1.50 +HNI C1D C2D C3D 108.632 3.00 +HNI C1D C2D CMD 126.624 1.50 +HNI C3D C2D CMD 124.744 3.00 +HNI C2D C3D C4D 108.632 3.00 +HNI C2D C3D CAD 125.990 1.50 +HNI C4D C3D CAD 125.377 3.00 +HNI CHA C4D ND 122.751 3.00 +HNI CHA C4D C3D 128.506 3.00 +HNI ND C4D C3D 108.743 1.50 +HNI C2D CMD HMD1 109.572 1.50 +HNI C2D CMD HMD2 109.572 1.50 +HNI C2D CMD HMD3 109.572 1.50 +HNI HMD1 CMD HMD2 109.322 1.87 +HNI HMD1 CMD HMD3 109.322 1.87 +HNI HMD2 CMD HMD3 109.322 1.87 +HNI C3D CAD CBD 113.932 3.00 +HNI C3D CAD HAD1 109.001 1.50 +HNI C3D CAD HAD2 109.001 1.50 +HNI CBD CAD HAD1 108.631 1.50 +HNI CBD CAD HAD2 108.631 1.50 +HNI HAD1 CAD HAD2 107.419 2.31 +HNI CAD CBD CGD 114.716 3.00 +HNI CAD CBD HBD1 108.790 1.50 +HNI CAD CBD HBD2 108.790 1.50 +HNI CGD CBD HBD1 108.586 1.50 +HNI CGD CBD HBD2 108.586 1.50 +HNI HBD1 CBD HBD2 107.505 1.50 +HNI CBD CGD O1D 117.968 3.00 +HNI CBD CGD O2D 117.968 3.00 +HNI O1D CGD O2D 124.063 1.82 +HNI NC NI NB 88.8 5.78 +HNI NC NI NA 161.61 8.44 +HNI NC NI ND 88.8 5.78 +HNI NB NI NA 88.8 5.78 +HNI NB NI ND 161.61 8.44 +HNI NA NI ND 88.8 5.78 loop_ _chem_comp_tor.comp_id @@ -433,151 +512,180 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HNI var_1 O2D CGD CBD CAD -26.808 20.000 3 -HNI var_2 CGD CBD CAD C3D 166.760 20.000 3 -HNI var_3 CBD CAD C3D C4D 86.272 20.000 2 -HNI CONST_1 CAD C3D C2D C1D 180.000 0.000 0 -HNI var_4 C3D C2D CMD HMD1 7.422 20.000 1 -HNI CONST_2 C3D C2D C1D CHD 180.000 0.000 0 -HNI var_5 C2D C1D CHD C4C 180.000 20.000 1 -HNI var_6 C1D CHD C4C NC 0.000 20.000 1 -HNI CONST_3 CAD C3D C4D ND 180.000 0.000 0 -HNI var_7 C3D C4D CHA C1A -150.000 20.000 1 -HNI var_8 C4D CHA C1A C2A 150.000 20.000 1 -HNI CONST_4 C3D C4D ND NI 180.000 0.000 0 -HNI CONST_5 C4D ND C1D C2D 0.000 0.000 0 -HNI var_9 C1D ND NI NC 0.000 20.000 1 -HNI var_10 C4B NB NI NC 0.000 20.000 1 -HNI CONST_6 NI NB C1B C2B 180.000 0.000 0 -HNI CONST_7 NI NB C4B C3B 180.000 0.000 0 -HNI CONST_8 NB C4B C3B C2B 0.000 0.000 0 -HNI var_11 C4B C3B CAB CBB 138.871 20.000 1 -HNI CONST_9 C3B CAB CBB HBB1 0.022 0.000 0 -HNI CONST_10 C4B C3B C2B C1B 0.000 0.000 0 -HNI var_12 C3B C2B CMB HMB1 0.973 20.000 1 -HNI CONST_11 C3B C2B C1B CHB 180.000 0.000 0 -HNI var_13 C2B C1B CHB C4A 180.000 20.000 1 -HNI var_14 C1B CHB C4A NA 0.000 20.000 1 -HNI var_15 C4C NC NI ND 0.000 20.000 1 -HNI CONST_12 NI NC C1C C2C 180.000 0.000 0 -HNI CONST_13 NI NC C4C C3C 180.000 0.000 0 -HNI CONST_14 NC C4C C3C C2C 0.000 0.000 0 -HNI var_16 C4C C3C CAC CBC 143.289 20.000 1 -HNI CONST_15 C3C CAC CBC HBC1 0.052 0.000 0 -HNI CONST_16 C4C C3C C2C C1C 0.000 0.000 0 -HNI var_17 C3C C2C CMC HMC1 12.743 20.000 1 -HNI CONST_17 C3C C2C C1C CHC 180.000 0.000 0 -HNI var_18 C2C C1C CHC C4B 150.000 20.000 1 -HNI var_19 C1C CHC C4B NB 0.000 20.000 1 -HNI var_20 C1A NA NI ND 0.000 20.000 1 -HNI CONST_18 NI NA C1A C2A 180.000 0.000 0 -HNI CONST_19 NI NA C4A C3A 180.000 0.000 0 -HNI CONST_20 NA C4A C3A C2A 0.000 0.000 0 -HNI var_21 C4A C3A CMA HMA1 -2.596 20.000 1 -HNI CONST_21 C4A C3A C2A CAA 180.000 0.000 0 -HNI CONST_22 C3A C2A C1A CHA 180.000 0.000 0 -HNI var_22 C3A C2A CAA CBA -76.857 20.000 2 -HNI var_23 C2A CAA CBA CGA -157.603 20.000 3 -HNI var_24 CAA CBA CGA O2A 179.862 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -HNI chir_01 NI ND NB NC cross2 +HNI sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +HNI sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +HNI sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +HNI sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +HNI const_0 CHB C1B NB C4B 180.000 0.0 1 +HNI const_1 CHC C4B NB C1B 180.000 0.0 1 +HNI const_2 CHB C1B C2B CMB 0.000 0.0 1 +HNI const_3 CMB C2B C3B CAB 0.000 0.0 1 +HNI sp2_sp3_2 C1B C2B CMB HMB1 150.000 20.0 6 +HNI const_4 CAB C3B C4B CHC 0.000 0.0 1 +HNI sp2_sp2_3 C2B C3B CAB CBB 180.000 5.0 2 +HNI sp2_sp2_4 NB C1B CHB C4A 0.000 5.0 2 +HNI sp2_sp2_5 NA C4A CHB C1B 0.000 5.0 2 +HNI sp2_sp2_6 C3B CAB CBB HBB1 180.000 5.0 2 +HNI const_5 CHC C1C NC C4C 180.000 0.0 1 +HNI const_6 CHD C4C NC C1C 180.000 0.0 1 +HNI const_7 CHC C1C C2C CMC 0.000 0.0 1 +HNI const_8 CMC C2C C3C CAC 0.000 0.0 1 +HNI sp2_sp3_3 C1C C2C CMC HMC1 150.000 20.0 6 +HNI const_9 CAC C3C C4C CHD 0.000 0.0 1 +HNI sp2_sp2_7 C2C C3C CAC CBC 180.000 5.0 2 +HNI sp2_sp2_8 C3C CAC CBC HBC1 180.000 5.0 2 +HNI sp2_sp2_9 NB C4B CHC C1C 0.000 5.0 2 +HNI sp2_sp2_10 NC C1C CHC C4B 0.000 5.0 2 +HNI const_10 CHD C1D ND C4D 180.000 0.0 1 +HNI const_11 CHA C4D ND C1D 180.000 0.0 1 +HNI const_12 CHD C1D C2D CMD 0.000 0.0 1 +HNI const_13 CMD C2D C3D CAD 0.000 0.0 1 +HNI sp2_sp3_4 C1D C2D CMD HMD1 150.000 20.0 6 +HNI const_14 CAD C3D C4D CHA 0.000 0.0 1 +HNI sp2_sp3_5 C2D C3D CAD CBD -90.000 20.0 6 +HNI sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +HNI sp2_sp3_6 O1D CGD CBD CAD 120.000 20.0 6 +HNI sp2_sp2_11 NC C4C CHD C1D 0.000 5.0 2 +HNI sp2_sp2_12 ND C1D CHD C4C 0.000 5.0 2 +HNI const_15 CHA C1A NA C4A 180.000 0.0 1 +HNI const_16 CHB C4A NA C1A 180.000 0.0 1 +HNI const_17 CHA C1A C2A CAA 0.000 0.0 1 +HNI sp2_sp3_7 C1A C2A CAA CBA -90.000 20.0 6 +HNI const_18 CAA C2A C3A CMA 0.000 0.0 1 +HNI const_19 CMA C3A C4A CHB 0.000 0.0 1 +HNI sp2_sp3_8 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HNI plan-1 CHA 0.020 -HNI plan-1 C1A 0.020 -HNI plan-1 C4D 0.020 -HNI plan-1 HHA 0.020 -HNI plan-2 CHB 0.020 -HNI plan-2 C4A 0.020 -HNI plan-2 C1B 0.020 -HNI plan-2 HHB 0.020 -HNI plan-3 CHC 0.020 -HNI plan-3 C4B 0.020 -HNI plan-3 C1C 0.020 -HNI plan-3 HHC 0.020 -HNI plan-4 CHD 0.020 -HNI plan-4 C4C 0.020 -HNI plan-4 C1D 0.020 -HNI plan-4 HHD 0.020 -HNI plan-5 NA 0.020 -HNI plan-5 NI 0.020 -HNI plan-5 C1A 0.020 -HNI plan-5 C4A 0.020 -HNI plan-5 C2A 0.020 -HNI plan-5 C3A 0.020 -HNI plan-5 CHA 0.020 -HNI plan-5 CAA 0.020 -HNI plan-5 CMA 0.020 -HNI plan-5 CHB 0.020 -HNI plan-5 HHA 0.020 -HNI plan-5 HHB 0.020 -HNI plan-6 CGA 0.020 -HNI plan-6 CBA 0.020 -HNI plan-6 O1A 0.020 -HNI plan-6 O2A 0.020 -HNI plan-7 NB 0.020 -HNI plan-7 NI 0.020 -HNI plan-7 C1B 0.020 -HNI plan-7 C4B 0.020 -HNI plan-7 C2B 0.020 -HNI plan-7 C3B 0.020 -HNI plan-7 CHB 0.020 -HNI plan-7 CMB 0.020 -HNI plan-7 CAB 0.020 -HNI plan-7 CHC 0.020 -HNI plan-7 HHB 0.020 -HNI plan-7 HAB 0.020 -HNI plan-7 HHC 0.020 -HNI plan-8 CAB 0.020 -HNI plan-8 C3B 0.020 -HNI plan-8 CBB 0.020 -HNI plan-8 HAB 0.020 -HNI plan-8 HBB1 0.020 -HNI plan-8 HBB2 0.020 -HNI plan-9 NC 0.020 -HNI plan-9 NI 0.020 -HNI plan-9 C1C 0.020 -HNI plan-9 C4C 0.020 -HNI plan-9 C2C 0.020 -HNI plan-9 C3C 0.020 -HNI plan-9 CHC 0.020 -HNI plan-9 CMC 0.020 -HNI plan-9 CAC 0.020 -HNI plan-9 CHD 0.020 -HNI plan-9 HHC 0.020 -HNI plan-9 HAC 0.020 -HNI plan-9 HHD 0.020 -HNI plan-10 CAC 0.020 -HNI plan-10 C3C 0.020 -HNI plan-10 CBC 0.020 -HNI plan-10 HAC 0.020 -HNI plan-10 HBC1 0.020 -HNI plan-10 HBC2 0.020 -HNI plan-11 ND 0.020 -HNI plan-11 NI 0.020 -HNI plan-11 C1D 0.020 -HNI plan-11 C4D 0.020 -HNI plan-11 C2D 0.020 -HNI plan-11 C3D 0.020 -HNI plan-11 CHD 0.020 -HNI plan-11 CMD 0.020 -HNI plan-11 CAD 0.020 -HNI plan-11 CHA 0.020 -HNI plan-11 HHD 0.020 -HNI plan-11 HHA 0.020 -HNI plan-12 CGD 0.020 -HNI plan-12 CBD 0.020 -HNI plan-12 O1D 0.020 -HNI plan-12 O2D 0.020 +HNI plan-15 NI 0.060 +HNI plan-15 NA 0.060 +HNI plan-15 C1A 0.060 +HNI plan-15 C4A 0.060 +HNI plan-16 NI 0.060 +HNI plan-16 NB 0.060 +HNI plan-16 C1B 0.060 +HNI plan-16 C4B 0.060 +HNI plan-17 NI 0.060 +HNI plan-17 NC 0.060 +HNI plan-17 C1C 0.060 +HNI plan-17 C4C 0.060 +HNI plan-18 NI 0.060 +HNI plan-18 ND 0.060 +HNI plan-18 C1D 0.060 +HNI plan-18 C4D 0.060 +HNI plan-1 C1B 0.020 +HNI plan-1 C2B 0.020 +HNI plan-1 C3B 0.020 +HNI plan-1 C4B 0.020 +HNI plan-1 CAB 0.020 +HNI plan-1 CHB 0.020 +HNI plan-1 CHC 0.020 +HNI plan-1 CMB 0.020 +HNI plan-1 NB 0.020 +HNI plan-2 C1C 0.020 +HNI plan-2 C2C 0.020 +HNI plan-2 C3C 0.020 +HNI plan-2 C4C 0.020 +HNI plan-2 CAC 0.020 +HNI plan-2 CHC 0.020 +HNI plan-2 CHD 0.020 +HNI plan-2 CMC 0.020 +HNI plan-2 NC 0.020 +HNI plan-3 C1D 0.020 +HNI plan-3 C2D 0.020 +HNI plan-3 C3D 0.020 +HNI plan-3 C4D 0.020 +HNI plan-3 CAD 0.020 +HNI plan-3 CHA 0.020 +HNI plan-3 CHD 0.020 +HNI plan-3 CMD 0.020 +HNI plan-3 ND 0.020 +HNI plan-4 C1A 0.020 +HNI plan-4 C2A 0.020 +HNI plan-4 C3A 0.020 +HNI plan-4 C4A 0.020 +HNI plan-4 CAA 0.020 +HNI plan-4 CHA 0.020 +HNI plan-4 CHB 0.020 +HNI plan-4 CMA 0.020 +HNI plan-4 NA 0.020 +HNI plan-5 C1A 0.020 +HNI plan-5 C4D 0.020 +HNI plan-5 CHA 0.020 +HNI plan-5 HHA 0.020 +HNI plan-6 C1B 0.020 +HNI plan-6 C4A 0.020 +HNI plan-6 CHB 0.020 +HNI plan-6 HHB 0.020 +HNI plan-7 C1C 0.020 +HNI plan-7 C4B 0.020 +HNI plan-7 CHC 0.020 +HNI plan-7 HHC 0.020 +HNI plan-8 C1D 0.020 +HNI plan-8 C4C 0.020 +HNI plan-8 CHD 0.020 +HNI plan-8 HHD 0.020 +HNI plan-9 CBA 0.020 +HNI plan-9 CGA 0.020 +HNI plan-9 O1A 0.020 +HNI plan-9 O2A 0.020 +HNI plan-10 C3B 0.020 +HNI plan-10 CAB 0.020 +HNI plan-10 CBB 0.020 +HNI plan-10 HAB 0.020 +HNI plan-11 CAB 0.020 +HNI plan-11 CBB 0.020 +HNI plan-11 HBB1 0.020 +HNI plan-11 HBB2 0.020 +HNI plan-12 C3C 0.020 +HNI plan-12 CAC 0.020 +HNI plan-12 CBC 0.020 +HNI plan-12 HAC 0.020 +HNI plan-13 CAC 0.020 +HNI plan-13 CBC 0.020 +HNI plan-13 HBC1 0.020 +HNI plan-13 HBC2 0.020 +HNI plan-14 CBD 0.020 +HNI plan-14 CGD 0.020 +HNI plan-14 O1D 0.020 +HNI plan-14 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HNI ring-1 NB YES +HNI ring-1 C1B YES +HNI ring-1 C2B YES +HNI ring-1 C3B YES +HNI ring-1 C4B YES +HNI ring-2 NC YES +HNI ring-2 C1C YES +HNI ring-2 C2C YES +HNI ring-2 C3C YES +HNI ring-2 C4C YES +HNI ring-3 ND YES +HNI ring-3 C1D YES +HNI ring-3 C2D YES +HNI ring-3 C3D YES +HNI ring-3 C4D YES +HNI ring-4 NA YES +HNI ring-4 C1A YES +HNI ring-4 C2A YES +HNI ring-4 C3A YES +HNI ring-4 C4A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HNI acedrg 311 'dictionary generator' +HNI 'acedrg_database' 12 'data source' +HNI rdkit 2019.09.1 'Chemoinformatics tool' +HNI servalcat 0.4.93 'optimization tool' +HNI metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HNN.cif b/h/HNN.cif new file mode 100644 index 000000000..10e272709 --- /dev/null +++ b/h/HNN.cif @@ -0,0 +1,611 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +HNN HNN "PORPHYCENE CONTAINING MN" NON-POLYMER 76 42 . + +data_comp_HNN +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +HNN MN MN MN MN 2.00 9.747 2.711 15.647 +HNN O2B O2B O O 0 12.501 8.277 17.151 +HNN CGB CGB C C 0 11.357 8.426 16.673 +HNN O1B O1B O OC -1 10.302 8.197 17.301 +HNN CBB CBB C CH2 0 11.240 8.918 15.232 +HNN CAB CAB C CH2 0 11.312 7.873 14.116 +HNN C2B C2B C CR5 0 11.384 6.428 14.542 +HNN C3B C3B C CR5 0 12.590 5.813 14.755 +HNN CMB CMB C CH3 0 13.947 6.456 14.591 +HNN C1B C1B C CR5 0 10.367 5.452 14.811 +HNN C4C C4C C CR5 0 8.896 5.384 14.798 +HNN C3C C3C C CR5 0 7.800 6.257 14.491 +HNN CAC CAC C CH2 0 7.756 7.688 14.019 +HNN CBD CBD C CH2 0 7.803 7.862 12.502 +HNN CGD CGD C C 0 8.121 9.278 12.032 +HNN O2C O2C O OC -1 7.195 10.116 12.030 +HNN O1C O1C O O 0 9.291 9.529 11.671 +HNN C2C C2C C CR5 0 6.651 5.539 14.691 +HNN CMC CMC C CH3 0 5.244 6.053 14.495 +HNN NC NC N NRD5 1 8.391 4.162 15.184 +HNN C1C C1C C CR5 0 7.032 4.243 15.128 +HNN CB2 CB2 C C1 0 6.091 3.193 15.451 +HNN CB1 CB1 C C1 0 6.146 1.901 15.875 +HNN C4D C4D C CR5 0 7.175 0.959 16.235 +HNN NA NA N NRD5 1 11.114 1.273 16.138 +HNN NB NB N NRD5 -1 10.975 4.269 15.173 +HNN C4B C4B C CR5 0 12.322 4.473 15.140 +HNN CD1 CD1 C C1 0 13.349 3.501 15.447 +HNN CD2 CD2 C C1 0 13.405 2.198 15.831 +HNN C1A C1A C CR5 0 12.462 1.140 16.092 +HNN ND ND N NRD5 -1 8.510 1.147 16.090 +HNN C1D C1D C CR5 0 9.130 0.007 16.528 +HNN C2D C2D C CR5 0 8.156 -0.894 17.042 +HNN C7D C7D C CH3 0 8.353 -2.249 17.665 +HNN C3D C3D C CR5 0 6.932 -0.297 16.852 +HNN C5D C5D C CH2 0 5.567 -0.847 17.194 +HNN C6D C6D C CH3 0 4.925 -1.593 16.031 +HNN C4A C4A C CR5 0 10.595 0.041 16.438 +HNN C3A C3A C CR5 0 11.649 -0.914 16.496 +HNN C7A C7A C CH3 0 11.573 -2.394 16.756 +HNN C2A C2A C CR5 0 12.817 -0.220 16.288 +HNN C5A C5A C CH2 0 14.229 -0.759 16.282 +HNN C6A C6A C CH3 0 14.900 -0.662 17.646 +HNN H2 H2 H H 0 10.387 9.402 15.146 +HNN H3 H3 H H 0 11.957 9.576 15.080 +HNN H4 H4 H H 0 10.546 7.992 13.528 +HNN H5 H5 H H 0 12.082 8.087 13.547 +HNN H6 H6 H H 0 14.620 5.963 15.083 +HNN H7 H7 H H 0 13.931 7.364 14.934 +HNN H8 H8 H H 0 14.187 6.473 13.650 +HNN H9 H9 H H 0 6.947 8.127 14.358 +HNN H10 H10 H H 0 8.493 8.182 14.419 +HNN H11 H11 H H 0 8.481 7.250 12.134 +HNN H12 H12 H H 0 6.931 7.596 12.127 +HNN H14 H14 H H 0 4.627 5.317 14.370 +HNN H15 H15 H H 0 5.201 6.618 13.707 +HNN H16 H16 H H 0 4.975 6.568 15.273 +HNN H17 H17 H H 0 5.201 3.463 15.362 +HNN H18 H18 H H 0 5.290 1.527 15.904 +HNN H19 H19 H H 0 14.213 3.842 15.347 +HNN H20 H20 H H 0 14.288 1.941 15.999 +HNN H21 H21 H H 0 7.559 -2.530 18.141 +HNN H22 H22 H H 0 9.087 -2.209 18.298 +HNN H23 H23 H H 0 8.555 -2.899 16.973 +HNN H24 H24 H H 0 5.631 -1.455 17.965 +HNN H25 H25 H H 0 4.974 -0.109 17.463 +HNN H26 H26 H H 0 4.051 -1.931 16.301 +HNN H27 H27 H H 0 5.494 -2.340 15.768 +HNN H28 H28 H H 0 4.818 -0.987 15.275 +HNN H29 H29 H H 0 11.408 -2.550 17.700 +HNN H30 H30 H H 0 12.398 -2.831 16.503 +HNN H31 H31 H H 0 10.853 -2.777 16.231 +HNN H32 H32 H H 0 14.768 -0.259 15.627 +HNN H33 H33 H H 0 14.231 -1.699 15.993 +HNN H34 H34 H H 0 15.803 -1.026 17.593 +HNN H35 H35 H H 0 14.385 -1.169 18.301 +HNN H36 H36 H H 0 14.944 0.272 17.923 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HNN O2B O(CCO) +HNN CGB C(CCHH)(O)2 +HNN O1B O(CCO) +HNN CBB C(CC[5a]HH)(COO)(H)2 +HNN CAB C(C[5a]C[5a]2)(CCHH)(H)2 +HNN C2B C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH){1|N<2>,2|C<3>} +HNN C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HNN CMB C(C[5a]C[5a]2)(H)3 +HNN C1B C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]){2|C<4>,3|C<3>} +HNN C4C C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]){2|C<4>,3|C<3>} +HNN C3C C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH){1|N<2>,2|C<3>} +HNN CAC C(C[5a]C[5a]2)(CCHH)(H)2 +HNN CBD C(CC[5a]HH)(COO)(H)2 +HNN CGD C(CCHH)(O)2 +HNN O2C O(CCO) +HNN O1C O(CCO) +HNN C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HNN CMC C(C[5a]C[5a]2)(H)3 +HNN NC N[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|N<2>,2|C<4>} +HNN C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCH){1|C<3>,1|C<4>} +HNN CB2 C(C[5a]C[5a]N[5a])(CC[5a]H)(H) +HNN CB1 C(C[5a]C[5a]N[5a])(CC[5a]H)(H) +HNN C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCH){1|C<3>,1|C<4>} +HNN NA N[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|N<2>,2|C<4>} +HNN NB N[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|N<2>,2|C<4>} +HNN C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCH){1|C<3>,1|C<4>} +HNN CD1 C(C[5a]C[5a]N[5a])(CC[5a]H)(H) +HNN CD2 C(C[5a]C[5a]N[5a])(CC[5a]H)(H) +HNN C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCH){1|C<3>,1|C<4>} +HNN ND N[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|N<2>,2|C<4>} +HNN C1D C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]){2|C<4>,3|C<3>} +HNN C2D C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CH3){1|N<2>,2|C<3>} +HNN C7D C(C[5a]C[5a]2)(H)3 +HNN C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HNN C5D C(C[5a]C[5a]2)(CH3)(H)2 +HNN C6D C(CC[5a]HH)(H)3 +HNN C4A C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]){2|C<4>,3|C<3>} +HNN C3A C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CH3){1|N<2>,2|C<3>} +HNN C7A C(C[5a]C[5a]2)(H)3 +HNN C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HNN C5A C(C[5a]C[5a]2)(CH3)(H)2 +HNN C6A C(CC[5a]HH)(H)3 +HNN H2 H(CCCH) +HNN H3 H(CCCH) +HNN H4 H(CC[5a]CH) +HNN H5 H(CC[5a]CH) +HNN H6 H(CC[5a]HH) +HNN H7 H(CC[5a]HH) +HNN H8 H(CC[5a]HH) +HNN H9 H(CC[5a]CH) +HNN H10 H(CC[5a]CH) +HNN H11 H(CCCH) +HNN H12 H(CCCH) +HNN H14 H(CC[5a]HH) +HNN H15 H(CC[5a]HH) +HNN H16 H(CC[5a]HH) +HNN H17 H(CC[5a]C) +HNN H18 H(CC[5a]C) +HNN H19 H(CC[5a]C) +HNN H20 H(CC[5a]C) +HNN H21 H(CC[5a]HH) +HNN H22 H(CC[5a]HH) +HNN H23 H(CC[5a]HH) +HNN H24 H(CC[5a]CH) +HNN H25 H(CC[5a]CH) +HNN H26 H(CCHH) +HNN H27 H(CCHH) +HNN H28 H(CCHH) +HNN H29 H(CC[5a]HH) +HNN H30 H(CC[5a]HH) +HNN H31 H(CC[5a]HH) +HNN H32 H(CC[5a]CH) +HNN H33 H(CC[5a]CH) +HNN H34 H(CCHH) +HNN H35 H(CCHH) +HNN H36 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +HNN NB MN SINGLE n 1.97 0.04 1.97 0.04 +HNN NC MN SINGLE n 1.97 0.04 1.97 0.04 +HNN MN NA SINGLE n 1.97 0.04 1.97 0.04 +HNN MN ND SINGLE n 1.97 0.04 1.97 0.04 +HNN CGD O1C DOUBLE n 1.249 0.0161 1.249 0.0161 +HNN CGD O2C SINGLE n 1.249 0.0161 1.249 0.0161 +HNN CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +HNN CAC CBD SINGLE n 1.526 0.0100 1.526 0.0100 +HNN CAB C2B SINGLE n 1.502 0.0100 1.502 0.0100 +HNN CBB CAB SINGLE n 1.526 0.0100 1.526 0.0100 +HNN C3C CAC SINGLE n 1.502 0.0100 1.502 0.0100 +HNN C3B CMB SINGLE n 1.501 0.0106 1.501 0.0106 +HNN C2B C3B DOUBLE y 1.361 0.0146 1.361 0.0146 +HNN C2B C1B SINGLE y 1.390 0.0200 1.390 0.0200 +HNN C3B C4B SINGLE y 1.403 0.0200 1.403 0.0200 +HNN C4C C3C SINGLE y 1.390 0.0200 1.390 0.0200 +HNN C3C C2C DOUBLE y 1.361 0.0146 1.361 0.0146 +HNN C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +HNN C1B C4C DOUBLE n 1.461 0.0100 1.461 0.0100 +HNN C1B NB SINGLE y 1.359 0.0200 1.359 0.0200 +HNN C4C NC SINGLE y 1.359 0.0200 1.359 0.0200 +HNN C2C C1C SINGLE y 1.403 0.0200 1.403 0.0200 +HNN NB C4B SINGLE y 1.350 0.0200 1.350 0.0200 +HNN C4B CD1 DOUBLE n 1.435 0.0200 1.435 0.0200 +HNN CGB CBB SINGLE n 1.526 0.0100 1.526 0.0100 +HNN CD1 CD2 SINGLE n 1.371 0.0200 1.371 0.0200 +HNN NC C1C DOUBLE y 1.350 0.0200 1.350 0.0200 +HNN C1C CB2 SINGLE n 1.435 0.0200 1.435 0.0200 +HNN C5D C6D SINGLE n 1.522 0.0170 1.522 0.0170 +HNN CD2 C1A DOUBLE n 1.435 0.0200 1.435 0.0200 +HNN CB2 CB1 DOUBLE n 1.371 0.0200 1.371 0.0200 +HNN NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +HNN C1A C2A SINGLE y 1.403 0.0200 1.403 0.0200 +HNN NA C4A DOUBLE y 1.359 0.0200 1.359 0.0200 +HNN CB1 C4D SINGLE n 1.435 0.0200 1.435 0.0200 +HNN C4D ND SINGLE y 1.350 0.0200 1.350 0.0200 +HNN ND C1D SINGLE y 1.359 0.0200 1.359 0.0200 +HNN C4D C3D DOUBLE y 1.403 0.0200 1.403 0.0200 +HNN C2A C5A SINGLE n 1.502 0.0103 1.502 0.0103 +HNN C3A C2A DOUBLE y 1.370 0.0104 1.370 0.0104 +HNN C1D C4A SINGLE n 1.461 0.0100 1.461 0.0100 +HNN C4A C3A SINGLE y 1.388 0.0200 1.388 0.0200 +HNN C5A C6A SINGLE n 1.522 0.0170 1.522 0.0170 +HNN C1D C2D DOUBLE y 1.388 0.0200 1.388 0.0200 +HNN O2B CGB DOUBLE n 1.249 0.0161 1.249 0.0161 +HNN CGB O1B SINGLE n 1.249 0.0161 1.249 0.0161 +HNN C3A C7A SINGLE n 1.500 0.0100 1.500 0.0100 +HNN C2D C3D SINGLE y 1.370 0.0104 1.370 0.0104 +HNN C3D C5D SINGLE n 1.502 0.0103 1.502 0.0103 +HNN C2D C7D SINGLE n 1.500 0.0100 1.500 0.0100 +HNN CBB H2 SINGLE n 1.092 0.0100 0.985 0.0125 +HNN CBB H3 SINGLE n 1.092 0.0100 0.985 0.0125 +HNN CAB H4 SINGLE n 1.092 0.0100 0.983 0.0149 +HNN CAB H5 SINGLE n 1.092 0.0100 0.983 0.0149 +HNN CMB H6 SINGLE n 1.092 0.0100 0.971 0.0135 +HNN CMB H7 SINGLE n 1.092 0.0100 0.971 0.0135 +HNN CMB H8 SINGLE n 1.092 0.0100 0.971 0.0135 +HNN CAC H9 SINGLE n 1.092 0.0100 0.983 0.0149 +HNN CAC H10 SINGLE n 1.092 0.0100 0.983 0.0149 +HNN CBD H11 SINGLE n 1.092 0.0100 0.985 0.0125 +HNN CBD H12 SINGLE n 1.092 0.0100 0.985 0.0125 +HNN CMC H14 SINGLE n 1.092 0.0100 0.971 0.0135 +HNN CMC H15 SINGLE n 1.092 0.0100 0.971 0.0135 +HNN CMC H16 SINGLE n 1.092 0.0100 0.971 0.0135 +HNN CB2 H17 SINGLE n 1.085 0.0150 0.937 0.0110 +HNN CB1 H18 SINGLE n 1.085 0.0150 0.937 0.0110 +HNN CD1 H19 SINGLE n 1.085 0.0150 0.937 0.0110 +HNN CD2 H20 SINGLE n 1.085 0.0150 0.937 0.0110 +HNN C7D H21 SINGLE n 1.092 0.0100 0.971 0.0135 +HNN C7D H22 SINGLE n 1.092 0.0100 0.971 0.0135 +HNN C7D H23 SINGLE n 1.092 0.0100 0.971 0.0135 +HNN C5D H24 SINGLE n 1.092 0.0100 0.985 0.0107 +HNN C5D H25 SINGLE n 1.092 0.0100 0.985 0.0107 +HNN C6D H26 SINGLE n 1.092 0.0100 0.975 0.0134 +HNN C6D H27 SINGLE n 1.092 0.0100 0.975 0.0134 +HNN C6D H28 SINGLE n 1.092 0.0100 0.975 0.0134 +HNN C7A H29 SINGLE n 1.092 0.0100 0.971 0.0135 +HNN C7A H30 SINGLE n 1.092 0.0100 0.971 0.0135 +HNN C7A H31 SINGLE n 1.092 0.0100 0.971 0.0135 +HNN C5A H32 SINGLE n 1.092 0.0100 0.985 0.0107 +HNN C5A H33 SINGLE n 1.092 0.0100 0.985 0.0107 +HNN C6A H34 SINGLE n 1.092 0.0100 0.975 0.0134 +HNN C6A H35 SINGLE n 1.092 0.0100 0.975 0.0134 +HNN C6A H36 SINGLE n 1.092 0.0100 0.975 0.0134 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +HNN MN NB C1B 126.7500 5.0 +HNN MN NB C4B 126.7500 5.0 +HNN MN NC C4C 126.7500 5.0 +HNN MN NC C1C 126.7500 5.0 +HNN MN NA C1A 126.7500 5.0 +HNN MN NA C4A 126.7500 5.0 +HNN MN ND C4D 126.7500 5.0 +HNN MN ND C1D 126.7500 5.0 +HNN CBB CGB O2B 117.968 3.00 +HNN CBB CGB O1B 117.968 3.00 +HNN O2B CGB O1B 124.063 1.82 +HNN CAB CBB CGB 114.716 3.00 +HNN CAB CBB H2 108.790 1.50 +HNN CAB CBB H3 108.790 1.50 +HNN CGB CBB H2 108.586 1.50 +HNN CGB CBB H3 108.586 1.50 +HNN H2 CBB H3 107.505 1.50 +HNN C2B CAB CBB 114.394 2.00 +HNN C2B CAB H4 109.035 1.50 +HNN C2B CAB H5 109.035 1.50 +HNN CBB CAB H4 108.631 1.50 +HNN CBB CAB H5 108.631 1.50 +HNN H4 CAB H5 107.419 2.31 +HNN CAB C2B C3B 126.743 3.00 +HNN CAB C2B C1B 125.388 3.00 +HNN C3B C2B C1B 107.869 3.00 +HNN CMB C3B C2B 125.618 1.50 +HNN CMB C3B C4B 126.812 1.50 +HNN C2B C3B C4B 107.569 3.00 +HNN C3B CMB H6 109.572 1.50 +HNN C3B CMB H7 109.572 1.50 +HNN C3B CMB H8 109.572 1.50 +HNN H6 CMB H7 109.322 1.87 +HNN H6 CMB H8 109.322 1.87 +HNN H7 CMB H8 109.322 1.87 +HNN C2B C1B C4C 130.549 2.05 +HNN C2B C1B NB 108.803 1.50 +HNN C4C C1B NB 120.648 2.35 +HNN C3C C4C C1B 130.549 2.05 +HNN C3C C4C NC 108.803 1.50 +HNN C1B C4C NC 120.648 2.35 +HNN CAC C3C C4C 125.388 3.00 +HNN CAC C3C C2C 126.743 3.00 +HNN C4C C3C C2C 107.869 3.00 +HNN CBD CAC C3C 114.394 2.00 +HNN CBD CAC H9 108.631 1.50 +HNN CBD CAC H10 108.631 1.50 +HNN C3C CAC H9 109.035 1.50 +HNN C3C CAC H10 109.035 1.50 +HNN H9 CAC H10 107.419 2.31 +HNN CGD CBD CAC 114.716 3.00 +HNN CGD CBD H11 108.586 1.50 +HNN CGD CBD H12 108.586 1.50 +HNN CAC CBD H11 108.790 1.50 +HNN CAC CBD H12 108.790 1.50 +HNN H11 CBD H12 107.505 1.50 +HNN O1C CGD O2C 124.063 1.82 +HNN O1C CGD CBD 117.968 3.00 +HNN O2C CGD CBD 117.968 3.00 +HNN C3C C2C CMC 125.618 1.50 +HNN C3C C2C C1C 107.569 3.00 +HNN CMC C2C C1C 126.812 1.50 +HNN C2C CMC H14 109.572 1.50 +HNN C2C CMC H15 109.572 1.50 +HNN C2C CMC H16 109.572 1.50 +HNN H14 CMC H15 109.322 1.87 +HNN H14 CMC H16 109.322 1.87 +HNN H15 CMC H16 109.322 1.87 +HNN C4C NC C1C 106.500 1.50 +HNN C2C C1C NC 109.259 1.50 +HNN C2C C1C CB2 128.348 3.00 +HNN NC C1C CB2 122.393 3.00 +HNN C1C CB2 CB1 126.009 3.00 +HNN C1C CB2 H17 118.321 3.00 +HNN CB1 CB2 H17 115.670 1.98 +HNN CB2 CB1 C4D 126.009 3.00 +HNN CB2 CB1 H18 115.670 1.98 +HNN C4D CB1 H18 118.321 3.00 +HNN CB1 C4D ND 122.393 3.00 +HNN CB1 C4D C3D 128.348 3.00 +HNN ND C4D C3D 109.259 1.50 +HNN C1A NA C4A 106.500 1.50 +HNN C1B NB C4B 106.500 1.50 +HNN C3B C4B NB 109.259 1.50 +HNN C3B C4B CD1 128.348 3.00 +HNN NB C4B CD1 122.393 3.00 +HNN C4B CD1 CD2 126.009 3.00 +HNN C4B CD1 H19 118.321 3.00 +HNN CD2 CD1 H19 115.670 1.98 +HNN CD1 CD2 C1A 126.009 3.00 +HNN CD1 CD2 H20 115.670 1.98 +HNN C1A CD2 H20 118.321 3.00 +HNN CD2 C1A NA 122.393 3.00 +HNN CD2 C1A C2A 128.348 3.00 +HNN NA C1A C2A 109.259 1.50 +HNN C4D ND C1D 106.500 1.50 +HNN ND C1D C4A 120.648 2.35 +HNN ND C1D C2D 108.803 1.50 +HNN C4A C1D C2D 130.549 2.05 +HNN C1D C2D C3D 107.869 3.00 +HNN C1D C2D C7D 127.259 3.00 +HNN C3D C2D C7D 124.873 1.50 +HNN C2D C7D H21 109.544 1.50 +HNN C2D C7D H22 109.544 1.50 +HNN C2D C7D H23 109.544 1.50 +HNN H21 C7D H22 109.322 1.87 +HNN H21 C7D H23 109.322 1.87 +HNN H22 C7D H23 109.322 1.87 +HNN C4D C3D C2D 107.569 3.00 +HNN C4D C3D C5D 126.071 3.00 +HNN C2D C3D C5D 126.360 2.33 +HNN C6D C5D C3D 112.705 1.50 +HNN C6D C5D H24 108.996 1.50 +HNN C6D C5D H25 108.996 1.50 +HNN C3D C5D H24 109.068 1.50 +HNN C3D C5D H25 109.068 1.50 +HNN H24 C5D H25 107.849 1.50 +HNN C5D C6D H26 109.532 1.50 +HNN C5D C6D H27 109.532 1.50 +HNN C5D C6D H28 109.532 1.50 +HNN H26 C6D H27 109.323 2.47 +HNN H26 C6D H28 109.323 2.47 +HNN H27 C6D H28 109.323 2.47 +HNN NA C4A C1D 120.648 2.35 +HNN NA C4A C3A 108.803 1.50 +HNN C1D C4A C3A 130.549 2.05 +HNN C2A C3A C4A 107.869 3.00 +HNN C2A C3A C7A 124.873 1.50 +HNN C4A C3A C7A 127.259 3.00 +HNN C3A C7A H29 109.544 1.50 +HNN C3A C7A H30 109.544 1.50 +HNN C3A C7A H31 109.544 1.50 +HNN H29 C7A H30 109.322 1.87 +HNN H29 C7A H31 109.322 1.87 +HNN H30 C7A H31 109.322 1.87 +HNN C1A C2A C5A 126.071 3.00 +HNN C1A C2A C3A 107.569 3.00 +HNN C5A C2A C3A 126.360 2.33 +HNN C2A C5A C6A 112.705 1.50 +HNN C2A C5A H32 109.068 1.50 +HNN C2A C5A H33 109.068 1.50 +HNN C6A C5A H32 108.996 1.50 +HNN C6A C5A H33 108.996 1.50 +HNN H32 C5A H33 107.849 1.50 +HNN C5A C6A H34 109.532 1.50 +HNN C5A C6A H35 109.532 1.50 +HNN C5A C6A H36 109.532 1.50 +HNN H34 C6A H35 109.323 2.47 +HNN H34 C6A H36 109.323 2.47 +HNN H35 C6A H36 109.323 2.47 +HNN NB MN NC 90.0 5.0 +HNN NB MN NA 90.0 5.0 +HNN NB MN ND 180.0 5.0 +HNN NC MN NA 180.0 5.0 +HNN NC MN ND 90.0 5.0 +HNN NA MN ND 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +HNN sp2_sp3_1 C4C C3C CAC CBD -90.000 20.0 6 +HNN const_0 CMC C2C C3C CAC 0.000 0.0 1 +HNN sp3_sp3_1 C3C CAC CBD CGD 180.000 10.0 3 +HNN sp2_sp3_2 O1C CGD CBD CAC 120.000 20.0 6 +HNN sp2_sp3_3 C3C C2C CMC H14 150.000 20.0 6 +HNN const_1 CB2 C1C C2C CMC 0.000 0.0 1 +HNN const_2 CB2 C1C NC C4C 180.000 0.0 1 +HNN sp2_sp2_1 C2C C1C CB2 CB1 180.000 5.0 2 +HNN sp2_sp3_4 O2B CGB CBB CAB 120.000 20.0 6 +HNN sp2_sp2_2 C4D CB1 CB2 C1C 180.000 5.0 2 +HNN sp2_sp2_3 ND C4D CB1 CB2 0.000 5.0 2 +HNN const_3 CB1 C4D ND C1D 180.000 0.0 1 +HNN const_4 C5D C3D C4D CB1 0.000 0.0 1 +HNN const_5 CD2 C1A NA C4A 180.000 0.0 1 +HNN const_6 C1D C4A NA C1A 180.000 0.0 1 +HNN const_7 CD1 C4B NB C1B 180.000 0.0 1 +HNN sp2_sp2_4 C3B C4B CD1 CD2 180.000 5.0 2 +HNN sp2_sp2_5 C4B CD1 CD2 C1A 180.000 5.0 2 +HNN sp2_sp2_6 NA C1A CD2 CD1 0.000 5.0 2 +HNN const_8 CD2 C1A C2A C5A 0.000 0.0 1 +HNN const_9 C4A C1D ND C4D 180.000 0.0 1 +HNN const_10 ND C1D C2D C7D 180.000 0.0 1 +HNN sp2_sp2_7 ND C1D C4A NA 180.000 5.0 2 +HNN sp2_sp3_5 C1D C2D C7D H21 150.000 20.0 6 +HNN const_11 C7D C2D C3D C5D 0.000 0.0 1 +HNN sp2_sp3_6 C4D C3D C5D C6D -90.000 20.0 6 +HNN sp3_sp3_2 C3D C5D C6D H26 180.000 10.0 3 +HNN const_12 C7A C3A C4A NA 180.000 0.0 1 +HNN sp2_sp3_7 C2A C3A C7A H29 150.000 20.0 6 +HNN const_13 C5A C2A C3A C7A 0.000 0.0 1 +HNN sp2_sp3_8 C1A C2A C5A C6A -90.000 20.0 6 +HNN sp3_sp3_3 C2B CAB CBB CGB 180.000 10.0 3 +HNN sp3_sp3_4 C2A C5A C6A H34 180.000 10.0 3 +HNN sp2_sp3_9 C3B C2B CAB CBB -90.000 20.0 6 +HNN const_14 CAB C2B C3B CMB 0.000 0.0 1 +HNN const_15 C4C C1B C2B CAB 0.000 0.0 1 +HNN const_16 CMB C3B C4B CD1 0.000 0.0 1 +HNN sp2_sp3_10 C2B C3B CMB H6 150.000 20.0 6 +HNN const_17 C2B C1B NB C4B 0.000 0.0 1 +HNN sp2_sp2_8 C2B C1B C4C C3C 180.000 5.0 2 +HNN const_18 CAC C3C C4C C1B 0.000 0.0 1 +HNN const_19 C3C C4C NC C1C 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +HNN plan-11 MN 0.060 +HNN plan-11 NB 0.060 +HNN plan-11 C1B 0.060 +HNN plan-11 C4B 0.060 +HNN plan-12 MN 0.060 +HNN plan-12 NC 0.060 +HNN plan-12 C4C 0.060 +HNN plan-12 C1C 0.060 +HNN plan-13 MN 0.060 +HNN plan-13 NA 0.060 +HNN plan-13 C1A 0.060 +HNN plan-13 C4A 0.060 +HNN plan-14 MN 0.060 +HNN plan-14 ND 0.060 +HNN plan-14 C4D 0.060 +HNN plan-14 C1D 0.060 +HNN plan-1 C1B 0.020 +HNN plan-1 C1C 0.020 +HNN plan-1 C2C 0.020 +HNN plan-1 C3C 0.020 +HNN plan-1 C4C 0.020 +HNN plan-1 CAC 0.020 +HNN plan-1 CB2 0.020 +HNN plan-1 CMC 0.020 +HNN plan-1 NC 0.020 +HNN plan-2 C1D 0.020 +HNN plan-2 C2D 0.020 +HNN plan-2 C3D 0.020 +HNN plan-2 C4A 0.020 +HNN plan-2 C4D 0.020 +HNN plan-2 C5D 0.020 +HNN plan-2 C7D 0.020 +HNN plan-2 CB1 0.020 +HNN plan-2 ND 0.020 +HNN plan-3 C1A 0.020 +HNN plan-3 C1D 0.020 +HNN plan-3 C2A 0.020 +HNN plan-3 C3A 0.020 +HNN plan-3 C4A 0.020 +HNN plan-3 C5A 0.020 +HNN plan-3 C7A 0.020 +HNN plan-3 CD2 0.020 +HNN plan-3 NA 0.020 +HNN plan-4 C1B 0.020 +HNN plan-4 C2B 0.020 +HNN plan-4 C3B 0.020 +HNN plan-4 C4B 0.020 +HNN plan-4 C4C 0.020 +HNN plan-4 CAB 0.020 +HNN plan-4 CD1 0.020 +HNN plan-4 CMB 0.020 +HNN plan-4 NB 0.020 +HNN plan-5 CBB 0.020 +HNN plan-5 CGB 0.020 +HNN plan-5 O1B 0.020 +HNN plan-5 O2B 0.020 +HNN plan-6 CBD 0.020 +HNN plan-6 CGD 0.020 +HNN plan-6 O1C 0.020 +HNN plan-6 O2C 0.020 +HNN plan-7 C1C 0.020 +HNN plan-7 CB1 0.020 +HNN plan-7 CB2 0.020 +HNN plan-7 H17 0.020 +HNN plan-8 C4D 0.020 +HNN plan-8 CB1 0.020 +HNN plan-8 CB2 0.020 +HNN plan-8 H18 0.020 +HNN plan-9 C4B 0.020 +HNN plan-9 CD1 0.020 +HNN plan-9 CD2 0.020 +HNN plan-9 H19 0.020 +HNN plan-10 C1A 0.020 +HNN plan-10 CD1 0.020 +HNN plan-10 CD2 0.020 +HNN plan-10 H20 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HNN ring-1 C4C YES +HNN ring-1 C3C YES +HNN ring-1 C2C YES +HNN ring-1 NC YES +HNN ring-1 C1C YES +HNN ring-2 C4D YES +HNN ring-2 ND YES +HNN ring-2 C1D YES +HNN ring-2 C2D YES +HNN ring-2 C3D YES +HNN ring-3 NA YES +HNN ring-3 C1A YES +HNN ring-3 C4A YES +HNN ring-3 C3A YES +HNN ring-3 C2A YES +HNN ring-4 C2B YES +HNN ring-4 C3B YES +HNN ring-4 C1B YES +HNN ring-4 NB YES +HNN ring-4 C4B YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HNN acedrg 311 'dictionary generator' +HNN 'acedrg_database' 12 'data source' +HNN rdkit 2019.09.1 'Chemoinformatics tool' +HNN servalcat 0.4.93 'optimization tool' +HNN metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HP5.cif b/h/HP5.cif new file mode 100644 index 000000000..54038ca76 --- /dev/null +++ b/h/HP5.cif @@ -0,0 +1,613 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +HP5 HP5 "Peroxidized Heme Form 2" NON-POLYMER 74 44 . + +data_comp_HP5 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +HP5 FE FE FE FE 2.00 -12.459 -64.072 -38.095 +HP5 O2 O2 O OH1 0 -14.602 -66.694 -33.456 +HP5 O2A O2A O O 0 -6.799 -58.721 -39.854 +HP5 CGA CGA C C 0 -6.215 -59.643 -39.245 +HP5 O1A O1A O OC -1 -4.974 -59.770 -39.192 +HP5 CBA CBA C CH2 0 -7.072 -60.677 -38.521 +HP5 CAA CAA C CH2 0 -7.354 -61.943 -39.326 +HP5 C2A C2A C CR5 0 -8.403 -62.840 -38.718 +HP5 C1A C1A C CR5 0 -9.767 -62.768 -38.933 +HP5 CHA CHA C C1 0 -10.460 -61.855 -39.746 +HP5 C3A C3A C CR5 0 -8.184 -63.873 -37.850 +HP5 CMA CMA C CH3 0 -6.834 -64.311 -37.342 +HP5 C4A C4A C CR5 0 -9.408 -64.424 -37.546 +HP5 CHB CHB C C1 0 -9.686 -65.511 -36.697 +HP5 C1B C1B C CR5 0 -10.909 -66.103 -36.334 +HP5 C2B C2B C CR5 0 -11.100 -67.166 -35.455 +HP5 CMB CMB C CH3 0 -10.017 -67.899 -34.711 +HP5 C3B C3B C CR5 0 -12.476 -67.458 -35.413 +HP5 CAB CAB C C 0 -13.187 -68.455 -34.584 +HP5 O1 O1 O O 0 -14.181 -68.072 -33.756 +HP5 CBB CBB C C2 0 -12.869 -69.792 -34.404 +HP5 NB NB N NRD5 -1 -12.108 -65.688 -36.810 +HP5 NA NA N NRD5 1 -10.378 -63.739 -38.209 +HP5 ND ND N NRD5 -1 -12.789 -62.526 -39.487 +HP5 C4D C4D C CR5 0 -11.830 -61.737 -40.038 +HP5 C3D C3D C CR5 0 -12.430 -60.829 -40.890 +HP5 CAD CAD C CH2 0 -11.736 -59.764 -41.701 +HP5 CBD CBD C CH2 0 -11.547 -58.441 -40.964 +HP5 CGD CGD C C 0 -10.847 -57.356 -41.778 +HP5 O1D O1D O OC -1 -9.619 -57.201 -41.614 +HP5 O2D O2D O O 0 -11.539 -56.678 -42.567 +HP5 NC NC N NRD5 1 -14.527 -64.494 -38.071 +HP5 C1C C1C C CR5 0 -15.143 -65.480 -37.376 +HP5 CHC CHC C C1 0 -14.455 -66.364 -36.524 +HP5 C4B C4B C CR5 0 -13.080 -66.486 -36.217 +HP5 C2C C2C C CR5 0 -16.510 -65.470 -37.651 +HP5 CMC CMC C CH3 0 -17.538 -66.409 -37.083 +HP5 C3C C3C C CR5 0 -16.759 -64.392 -38.545 +HP5 CAC CAC C C1 0 -18.028 -63.945 -39.190 +HP5 CBC CBC C C2 0 -19.301 -64.116 -38.913 +HP5 C4C C4C C CR5 0 -15.506 -63.839 -38.809 +HP5 CHD CHD C C1 0 -15.208 -62.723 -39.635 +HP5 C1D C1D C CR5 0 -13.986 -62.126 -39.995 +HP5 C2D C2D C CR5 0 -13.774 -61.073 -40.855 +HP5 CMD CMD C CH3 0 -14.803 -60.307 -41.647 +HP5 H1 H1 H H 0 -14.897 -66.789 -32.633 +HP5 H3 H3 H H 0 -6.619 -60.929 -37.684 +HP5 H4 H4 H H 0 -7.930 -60.259 -38.279 +HP5 H5 H5 H H 0 -7.633 -61.682 -40.231 +HP5 H6 H6 H H 0 -6.514 -62.440 -39.435 +HP5 H7 H7 H H 0 -9.914 -61.196 -40.150 +HP5 H8 H8 H H 0 -6.933 -64.831 -36.530 +HP5 H9 H9 H H 0 -6.286 -63.535 -37.144 +HP5 H10 H10 H H 0 -6.392 -64.852 -38.017 +HP5 H11 H11 H H 0 -8.924 -65.922 -36.319 +HP5 H12 H12 H H 0 -10.391 -68.330 -33.926 +HP5 H13 H13 H H 0 -9.331 -67.274 -34.427 +HP5 H14 H14 H H 0 -9.622 -68.571 -35.290 +HP5 H15 H15 H H 0 -13.337 -70.309 -33.760 +HP5 H16 H16 H H 0 -12.182 -70.175 -34.934 +HP5 H17 H17 H H 0 -10.854 -60.093 -41.982 +HP5 H18 H18 H H 0 -12.237 -59.594 -42.529 +HP5 H19 H19 H H 0 -12.429 -58.104 -40.687 +HP5 H20 H20 H H 0 -11.023 -58.606 -40.147 +HP5 H22 H22 H H 0 -14.994 -66.999 -36.076 +HP5 H23 H23 H H 0 -17.142 -67.281 -36.925 +HP5 H24 H24 H H 0 -18.272 -66.512 -37.708 +HP5 H25 H25 H H 0 -17.876 -66.054 -36.245 +HP5 H26 H26 H H 0 -17.918 -63.459 -39.992 +HP5 H27 H27 H H 0 -19.957 -63.773 -39.497 +HP5 H28 H28 H H 0 -19.562 -64.549 -38.118 +HP5 H29 H29 H H 0 -15.974 -62.288 -39.979 +HP5 H30 H30 H H 0 -15.667 -60.741 -41.590 +HP5 H31 H31 H H 0 -14.537 -60.269 -42.580 +HP5 H32 H32 H H 0 -14.874 -59.403 -41.298 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HP5 O2 O(OC)(H) +HP5 O2A O(CCO) +HP5 CGA C(CCHH)(O)2 +HP5 O1A O(CCO) +HP5 CBA C(CC[5a]HH)(COO)(H)2 +HP5 CAA C(C[5a]C[5a]2)(CCHH)(H)2 +HP5 C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HP5 C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HP5 CHA C(C[5a]C[5a]N[5a])2(H) +HP5 C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HP5 CMA C(C[5a]C[5a]2)(H)3 +HP5 C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HP5 CHB C(C[5a]C[5a]N[5a])2(H) +HP5 C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HP5 C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HP5 CMB C(C[5a]C[5a]2)(H)3 +HP5 C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO){1|C<3>} +HP5 CAB C(C[5a]C[5a]2)(CHH)(OO) +HP5 O1 O(CC[5a]C)(OH) +HP5 CBB C(CC[5a]O)(H)2 +HP5 NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HP5 NA N[5a](C[5a]C[5a]C)2{2|C<4>} +HP5 ND N[5a](C[5a]C[5a]C)2{2|C<4>} +HP5 C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HP5 C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HP5 CAD C(C[5a]C[5a]2)(CCHH)(H)2 +HP5 CBD C(CC[5a]HH)(COO)(H)2 +HP5 CGD C(CCHH)(O)2 +HP5 O1D O(CCO) +HP5 O2D O(CCO) +HP5 NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HP5 C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HP5 CHC C(C[5a]C[5a]N[5a])2(H) +HP5 C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HP5 C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HP5 CMC C(C[5a]C[5a]2)(H)3 +HP5 C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HP5 CAC C(C[5a]C[5a]2)(CHH)(H) +HP5 CBC C(CC[5a]H)(H)2 +HP5 C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HP5 CHD C(C[5a]C[5a]N[5a])2(H) +HP5 C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HP5 C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HP5 CMD C(C[5a]C[5a]2)(H)3 +HP5 H1 H(OO) +HP5 H3 H(CCCH) +HP5 H4 H(CCCH) +HP5 H5 H(CC[5a]CH) +HP5 H6 H(CC[5a]CH) +HP5 H7 H(CC[5a]2) +HP5 H8 H(CC[5a]HH) +HP5 H9 H(CC[5a]HH) +HP5 H10 H(CC[5a]HH) +HP5 H11 H(CC[5a]2) +HP5 H12 H(CC[5a]HH) +HP5 H13 H(CC[5a]HH) +HP5 H14 H(CC[5a]HH) +HP5 H15 H(CCH) +HP5 H16 H(CCH) +HP5 H17 H(CC[5a]CH) +HP5 H18 H(CC[5a]CH) +HP5 H19 H(CCCH) +HP5 H20 H(CCCH) +HP5 H22 H(CC[5a]2) +HP5 H23 H(CC[5a]HH) +HP5 H24 H(CC[5a]HH) +HP5 H25 H(CC[5a]HH) +HP5 H26 H(CC[5a]C) +HP5 H27 H(CCH) +HP5 H28 H(CCH) +HP5 H29 H(CC[5a]2) +HP5 H30 H(CC[5a]HH) +HP5 H31 H(CC[5a]HH) +HP5 H32 H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +HP5 ND FE SINGLE n 2.04 0.09 2.04 0.09 +HP5 FE NA SINGLE n 2.04 0.09 2.04 0.09 +HP5 FE NC SINGLE n 2.04 0.09 2.04 0.09 +HP5 FE NB SINGLE n 2.04 0.09 2.04 0.09 +HP5 CGD O2D DOUBLE n 1.249 0.0161 1.249 0.0161 +HP5 CGD O1D SINGLE n 1.249 0.0161 1.249 0.0161 +HP5 CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +HP5 CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +HP5 C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +HP5 C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +HP5 C3D C2D SINGLE y 1.361 0.0149 1.361 0.0149 +HP5 C4D C3D DOUBLE y 1.374 0.0147 1.374 0.0147 +HP5 C1D C2D DOUBLE y 1.361 0.0165 1.361 0.0165 +HP5 CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +HP5 ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +HP5 CHD C1D SINGLE n 1.393 0.0200 1.393 0.0200 +HP5 ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +HP5 C4C CHD DOUBLE n 1.407 0.0200 1.407 0.0200 +HP5 C1A CHA DOUBLE n 1.393 0.0200 1.393 0.0200 +HP5 O2A CGA DOUBLE n 1.249 0.0161 1.249 0.0161 +HP5 CAA C2A SINGLE n 1.502 0.0100 1.502 0.0100 +HP5 CBA CAA SINGLE n 1.526 0.0100 1.526 0.0100 +HP5 C2A C1A SINGLE y 1.374 0.0147 1.374 0.0147 +HP5 C1A NA SINGLE y 1.350 0.0200 1.350 0.0200 +HP5 CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +HP5 CGA O1A SINGLE n 1.249 0.0161 1.249 0.0161 +HP5 CGA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +HP5 C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +HP5 C3C C4C SINGLE y 1.388 0.0111 1.388 0.0111 +HP5 NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +HP5 C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +HP5 C4A NA DOUBLE y 1.350 0.0200 1.350 0.0200 +HP5 C2C C3C DOUBLE y 1.401 0.0200 1.401 0.0200 +HP5 NC C1C DOUBLE y 1.350 0.0200 1.350 0.0200 +HP5 C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +HP5 C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +HP5 C4A CHB SINGLE n 1.393 0.0200 1.393 0.0200 +HP5 C1C C2C SINGLE y 1.379 0.0175 1.379 0.0175 +HP5 C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +HP5 C1C CHC SINGLE n 1.393 0.0200 1.393 0.0200 +HP5 C1B NB SINGLE y 1.350 0.0200 1.350 0.0200 +HP5 NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +HP5 CHB C1B DOUBLE n 1.393 0.0200 1.393 0.0200 +HP5 CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +HP5 C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +HP5 C3B C4B SINGLE y 1.390 0.0147 1.390 0.0147 +HP5 C2B C3B DOUBLE y 1.397 0.0200 1.397 0.0200 +HP5 C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +HP5 C3B CAB SINGLE n 1.472 0.0103 1.472 0.0103 +HP5 CAB CBB DOUBLE n 1.378 0.0200 1.378 0.0200 +HP5 CAB O1 SINGLE n 1.338 0.0177 1.338 0.0177 +HP5 O2 O1 SINGLE n 1.468 0.0200 1.468 0.0200 +HP5 O2 H1 SINGLE n 0.972 0.0180 0.880 0.0200 +HP5 CBA H3 SINGLE n 1.092 0.0100 0.985 0.0125 +HP5 CBA H4 SINGLE n 1.092 0.0100 0.985 0.0125 +HP5 CAA H5 SINGLE n 1.092 0.0100 0.983 0.0149 +HP5 CAA H6 SINGLE n 1.092 0.0100 0.983 0.0149 +HP5 CHA H7 SINGLE n 1.085 0.0150 0.948 0.0107 +HP5 CMA H8 SINGLE n 1.092 0.0100 0.971 0.0135 +HP5 CMA H9 SINGLE n 1.092 0.0100 0.971 0.0135 +HP5 CMA H10 SINGLE n 1.092 0.0100 0.971 0.0135 +HP5 CHB H11 SINGLE n 1.085 0.0150 0.948 0.0107 +HP5 CMB H12 SINGLE n 1.092 0.0100 0.971 0.0135 +HP5 CMB H13 SINGLE n 1.092 0.0100 0.971 0.0135 +HP5 CMB H14 SINGLE n 1.092 0.0100 0.971 0.0135 +HP5 CBB H15 SINGLE n 1.085 0.0150 0.948 0.0200 +HP5 CBB H16 SINGLE n 1.085 0.0150 0.948 0.0200 +HP5 CAD H17 SINGLE n 1.092 0.0100 0.983 0.0149 +HP5 CAD H18 SINGLE n 1.092 0.0100 0.983 0.0149 +HP5 CBD H19 SINGLE n 1.092 0.0100 0.985 0.0125 +HP5 CBD H20 SINGLE n 1.092 0.0100 0.985 0.0125 +HP5 CHC H22 SINGLE n 1.085 0.0150 0.948 0.0107 +HP5 CMC H23 SINGLE n 1.092 0.0100 0.971 0.0135 +HP5 CMC H24 SINGLE n 1.092 0.0100 0.971 0.0135 +HP5 CMC H25 SINGLE n 1.092 0.0100 0.971 0.0135 +HP5 CAC H26 SINGLE n 1.085 0.0150 0.945 0.0100 +HP5 CBC H27 SINGLE n 1.085 0.0150 0.943 0.0100 +HP5 CBC H28 SINGLE n 1.085 0.0150 0.943 0.0100 +HP5 CHD H29 SINGLE n 1.085 0.0150 0.948 0.0107 +HP5 CMD H30 SINGLE n 1.092 0.0100 0.971 0.0135 +HP5 CMD H31 SINGLE n 1.092 0.0100 0.971 0.0135 +HP5 CMD H32 SINGLE n 1.092 0.0100 0.971 0.0135 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +HP5 FE ND C4D 127.3755 5.0 +HP5 FE ND C1D 127.3755 5.0 +HP5 FE NA C1A 127.3755 5.0 +HP5 FE NA C4A 127.3755 5.0 +HP5 FE NC C4C 127.1020 5.0 +HP5 FE NC C1C 127.1020 5.0 +HP5 FE NB C1B 127.1020 5.0 +HP5 FE NB C4B 127.1020 5.0 +HP5 O1 O2 H1 100.701 3.00 +HP5 O2A CGA O1A 124.063 1.82 +HP5 O2A CGA CBA 117.968 3.00 +HP5 O1A CGA CBA 117.968 3.00 +HP5 CAA CBA CGA 114.716 3.00 +HP5 CAA CBA H3 108.790 1.50 +HP5 CAA CBA H4 108.790 1.50 +HP5 CGA CBA H3 108.586 1.50 +HP5 CGA CBA H4 108.586 1.50 +HP5 H3 CBA H4 107.505 1.50 +HP5 C2A CAA CBA 113.932 3.00 +HP5 C2A CAA H5 109.001 1.50 +HP5 C2A CAA H6 109.001 1.50 +HP5 CBA CAA H5 108.631 1.50 +HP5 CBA CAA H6 108.631 1.50 +HP5 H5 CAA H6 107.419 2.31 +HP5 CAA C2A C1A 125.377 3.00 +HP5 CAA C2A C3A 125.990 1.50 +HP5 C1A C2A C3A 108.632 3.00 +HP5 CHA C1A C2A 128.506 3.00 +HP5 CHA C1A NA 122.751 3.00 +HP5 C2A C1A NA 108.743 1.50 +HP5 C4D CHA C1A 124.237 3.00 +HP5 C4D CHA H7 117.882 3.00 +HP5 C1A CHA H7 117.882 3.00 +HP5 C2A C3A C4A 108.632 3.00 +HP5 C2A C3A CMA 124.744 3.00 +HP5 C4A C3A CMA 126.624 1.50 +HP5 C3A CMA H8 109.572 1.50 +HP5 C3A CMA H9 109.572 1.50 +HP5 C3A CMA H10 109.572 1.50 +HP5 H8 CMA H9 109.322 1.87 +HP5 H8 CMA H10 109.322 1.87 +HP5 H9 CMA H10 109.322 1.87 +HP5 NA C4A C3A 108.743 1.50 +HP5 NA C4A CHB 122.751 3.00 +HP5 C3A C4A CHB 128.506 3.00 +HP5 C4A CHB C1B 124.237 3.00 +HP5 C4A CHB H11 117.882 3.00 +HP5 C1B CHB H11 117.882 3.00 +HP5 NB C1B CHB 122.477 3.00 +HP5 NB C1B C2B 109.291 1.50 +HP5 CHB C1B C2B 128.232 3.00 +HP5 C1B C2B C3B 108.186 3.00 +HP5 C1B C2B CMB 125.622 1.50 +HP5 C3B C2B CMB 126.192 1.55 +HP5 C2B CMB H12 109.572 1.50 +HP5 C2B CMB H13 109.572 1.50 +HP5 C2B CMB H14 109.572 1.50 +HP5 H12 CMB H13 109.322 1.87 +HP5 H12 CMB H14 109.322 1.87 +HP5 H13 CMB H14 109.322 1.87 +HP5 C4B C3B C2B 107.432 3.00 +HP5 C4B C3B CAB 122.901 3.00 +HP5 C2B C3B CAB 129.667 3.00 +HP5 C3B CAB CBB 127.622 3.00 +HP5 C3B CAB O1 115.081 3.00 +HP5 CBB CAB O1 117.298 3.00 +HP5 CAB O1 O2 120.000 3.00 +HP5 CAB CBB H15 119.273 3.00 +HP5 CAB CBB H16 119.273 3.00 +HP5 H15 CBB H16 121.454 3.00 +HP5 C1B NB C4B 105.796 3.00 +HP5 C1A NA C4A 105.249 3.00 +HP5 C4D ND C1D 105.249 3.00 +HP5 C3D C4D CHA 128.506 3.00 +HP5 C3D C4D ND 108.743 1.50 +HP5 CHA C4D ND 122.751 3.00 +HP5 CAD C3D C2D 125.990 1.50 +HP5 CAD C3D C4D 125.377 3.00 +HP5 C2D C3D C4D 108.632 3.00 +HP5 CBD CAD C3D 113.932 3.00 +HP5 CBD CAD H17 108.631 1.50 +HP5 CBD CAD H18 108.631 1.50 +HP5 C3D CAD H17 109.001 1.50 +HP5 C3D CAD H18 109.001 1.50 +HP5 H17 CAD H18 107.419 2.31 +HP5 CGD CBD CAD 114.716 3.00 +HP5 CGD CBD H19 108.586 1.50 +HP5 CGD CBD H20 108.586 1.50 +HP5 CAD CBD H19 108.790 1.50 +HP5 CAD CBD H20 108.790 1.50 +HP5 H19 CBD H20 107.505 1.50 +HP5 O2D CGD O1D 124.063 1.82 +HP5 O2D CGD CBD 117.968 3.00 +HP5 O1D CGD CBD 117.968 3.00 +HP5 C4C NC C1C 105.796 3.00 +HP5 NC C1C C2C 109.291 1.50 +HP5 NC C1C CHC 122.477 3.00 +HP5 C2C C1C CHC 128.232 3.00 +HP5 C1C CHC C4B 124.237 3.00 +HP5 C1C CHC H22 117.882 3.00 +HP5 C4B CHC H22 117.882 3.00 +HP5 NB C4B CHC 121.757 3.00 +HP5 NB C4B C3B 109.294 2.29 +HP5 CHC C4B C3B 128.949 3.00 +HP5 C3C C2C C1C 108.186 3.00 +HP5 C3C C2C CMC 125.036 3.00 +HP5 C1C C2C CMC 126.778 1.50 +HP5 C2C CMC H23 109.572 1.50 +HP5 C2C CMC H24 109.572 1.50 +HP5 C2C CMC H25 109.572 1.50 +HP5 H23 CMC H24 109.322 1.87 +HP5 H23 CMC H25 109.322 1.87 +HP5 H24 CMC H25 109.322 1.87 +HP5 CAC C3C C4C 126.798 3.00 +HP5 CAC C3C C2C 125.770 3.00 +HP5 C4C C3C C2C 107.432 3.00 +HP5 CBC CAC C3C 127.109 3.00 +HP5 CBC CAC H26 116.872 2.59 +HP5 C3C CAC H26 116.019 1.61 +HP5 CAC CBC H27 119.970 1.50 +HP5 CAC CBC H28 119.970 1.50 +HP5 H27 CBC H28 120.061 1.50 +HP5 CHD C4C C3C 128.949 3.00 +HP5 CHD C4C NC 121.757 3.00 +HP5 C3C C4C NC 109.294 2.29 +HP5 C1D CHD C4C 124.237 3.00 +HP5 C1D CHD H29 117.882 3.00 +HP5 C4C CHD H29 117.882 3.00 +HP5 C2D C1D CHD 128.506 3.00 +HP5 C2D C1D ND 108.743 1.50 +HP5 CHD C1D ND 122.751 3.00 +HP5 CMD C2D C3D 124.744 3.00 +HP5 CMD C2D C1D 126.624 1.50 +HP5 C3D C2D C1D 108.632 3.00 +HP5 C2D CMD H30 109.572 1.50 +HP5 C2D CMD H31 109.572 1.50 +HP5 C2D CMD H32 109.572 1.50 +HP5 H30 CMD H31 109.322 1.87 +HP5 H30 CMD H32 109.322 1.87 +HP5 H31 CMD H32 109.322 1.87 +HP5 NB FE NA 89.77 6.92 +HP5 NB FE ND 172.48 12.51 +HP5 NB FE NC 89.77 6.92 +HP5 NA FE ND 89.77 6.92 +HP5 NA FE NC 172.48 12.51 +HP5 ND FE NC 89.77 6.92 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +HP5 sp2_sp3_1 H1 O2 O1 CAB -150.000 20.0 3 +HP5 sp2_sp2_1 NA C4A CHB C1B 0.000 5.0 2 +HP5 const_0 CHB C4A NA C1A 180.000 0.0 1 +HP5 sp2_sp2_2 NB C1B CHB C4A 0.000 5.0 2 +HP5 const_1 CHB C1B C2B CMB 0.000 0.0 1 +HP5 const_2 CHB C1B NB C4B 180.000 0.0 1 +HP5 sp2_sp3_2 C1B C2B CMB H12 150.000 20.0 6 +HP5 const_3 CMB C2B C3B CAB 0.000 0.0 1 +HP5 sp2_sp2_3 C4B C3B CAB CBB 0.000 5.0 2 +HP5 const_4 CAB C3B C4B CHC 0.000 0.0 1 +HP5 sp2_sp2_4 CBB CAB O1 O2 0.000 5.0 2 +HP5 sp2_sp2_5 O1 CAB CBB H15 0.000 5.0 2 +HP5 const_5 CHC C4B NB C1B 180.000 0.0 1 +HP5 const_6 CHA C4D ND C1D 180.000 0.0 1 +HP5 const_7 CHD C1D ND C4D 180.000 0.0 1 +HP5 const_8 CAD C3D C4D CHA 0.000 0.0 1 +HP5 sp2_sp3_3 C2D C3D CAD CBD -90.000 20.0 6 +HP5 const_9 CMD C2D C3D CAD 0.000 0.0 1 +HP5 sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 +HP5 sp2_sp3_4 O2D CGD CBD CAD 120.000 20.0 6 +HP5 sp2_sp3_5 O2A CGA CBA CAA 120.000 20.0 6 +HP5 const_10 CHC C1C NC C4C 180.000 0.0 1 +HP5 const_11 CHD C4C NC C1C 180.000 0.0 1 +HP5 sp2_sp2_6 NC C1C CHC C4B 0.000 5.0 2 +HP5 const_12 CHC C1C C2C CMC 0.000 0.0 1 +HP5 sp2_sp2_7 NB C4B CHC C1C 0.000 5.0 2 +HP5 sp2_sp3_6 C3C C2C CMC H23 150.000 20.0 6 +HP5 const_13 CMC C2C C3C CAC 0.000 0.0 1 +HP5 sp2_sp2_8 C4C C3C CAC CBC 180.000 5.0 2 +HP5 const_14 CAC C3C C4C CHD 0.000 0.0 1 +HP5 sp2_sp2_9 C3C CAC CBC H27 180.000 5.0 2 +HP5 sp2_sp2_10 C3C C4C CHD C1D 180.000 5.0 2 +HP5 sp2_sp2_11 C2D C1D CHD C4C 180.000 5.0 2 +HP5 const_15 CHD C1D C2D CMD 0.000 0.0 1 +HP5 sp2_sp3_7 C3D C2D CMD H30 150.000 20.0 6 +HP5 sp3_sp3_2 C2A CAA CBA CGA 180.000 10.0 3 +HP5 sp2_sp3_8 C1A C2A CAA CBA -90.000 20.0 6 +HP5 const_16 CHA C1A C2A CAA 0.000 0.0 1 +HP5 const_17 CAA C2A C3A CMA 0.000 0.0 1 +HP5 const_18 CHA C1A NA C4A 180.000 0.0 1 +HP5 sp2_sp2_12 C2A C1A CHA C4D 180.000 5.0 2 +HP5 sp2_sp2_13 C3D C4D CHA C1A 180.000 5.0 2 +HP5 sp2_sp3_9 C2A C3A CMA H8 150.000 20.0 6 +HP5 const_19 CMA C3A C4A CHB 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +HP5 plan-15 FE 0.060 +HP5 plan-15 ND 0.060 +HP5 plan-15 C4D 0.060 +HP5 plan-15 C1D 0.060 +HP5 plan-16 FE 0.060 +HP5 plan-16 NA 0.060 +HP5 plan-16 C1A 0.060 +HP5 plan-16 C4A 0.060 +HP5 plan-17 FE 0.060 +HP5 plan-17 NC 0.060 +HP5 plan-17 C4C 0.060 +HP5 plan-17 C1C 0.060 +HP5 plan-18 FE 0.060 +HP5 plan-18 NB 0.060 +HP5 plan-18 C1B 0.060 +HP5 plan-18 C4B 0.060 +HP5 plan-1 C1A 0.020 +HP5 plan-1 C2A 0.020 +HP5 plan-1 C3A 0.020 +HP5 plan-1 C4A 0.020 +HP5 plan-1 CAA 0.020 +HP5 plan-1 CHA 0.020 +HP5 plan-1 CHB 0.020 +HP5 plan-1 CMA 0.020 +HP5 plan-1 NA 0.020 +HP5 plan-2 C1B 0.020 +HP5 plan-2 C2B 0.020 +HP5 plan-2 C3B 0.020 +HP5 plan-2 C4B 0.020 +HP5 plan-2 CAB 0.020 +HP5 plan-2 CHB 0.020 +HP5 plan-2 CHC 0.020 +HP5 plan-2 CMB 0.020 +HP5 plan-2 NB 0.020 +HP5 plan-3 C1D 0.020 +HP5 plan-3 C2D 0.020 +HP5 plan-3 C3D 0.020 +HP5 plan-3 C4D 0.020 +HP5 plan-3 CAD 0.020 +HP5 plan-3 CHA 0.020 +HP5 plan-3 CHD 0.020 +HP5 plan-3 CMD 0.020 +HP5 plan-3 ND 0.020 +HP5 plan-4 C1C 0.020 +HP5 plan-4 C2C 0.020 +HP5 plan-4 C3C 0.020 +HP5 plan-4 C4C 0.020 +HP5 plan-4 CAC 0.020 +HP5 plan-4 CHC 0.020 +HP5 plan-4 CHD 0.020 +HP5 plan-4 CMC 0.020 +HP5 plan-4 NC 0.020 +HP5 plan-5 CBA 0.020 +HP5 plan-5 CGA 0.020 +HP5 plan-5 O1A 0.020 +HP5 plan-5 O2A 0.020 +HP5 plan-6 C1A 0.020 +HP5 plan-6 C4D 0.020 +HP5 plan-6 CHA 0.020 +HP5 plan-6 H7 0.020 +HP5 plan-7 C1B 0.020 +HP5 plan-7 C4A 0.020 +HP5 plan-7 CHB 0.020 +HP5 plan-7 H11 0.020 +HP5 plan-8 C3B 0.020 +HP5 plan-8 CAB 0.020 +HP5 plan-8 CBB 0.020 +HP5 plan-8 O1 0.020 +HP5 plan-9 CAB 0.020 +HP5 plan-9 CBB 0.020 +HP5 plan-9 H15 0.020 +HP5 plan-9 H16 0.020 +HP5 plan-10 CBD 0.020 +HP5 plan-10 CGD 0.020 +HP5 plan-10 O1D 0.020 +HP5 plan-10 O2D 0.020 +HP5 plan-11 C1C 0.020 +HP5 plan-11 C4B 0.020 +HP5 plan-11 CHC 0.020 +HP5 plan-11 H22 0.020 +HP5 plan-12 C3C 0.020 +HP5 plan-12 CAC 0.020 +HP5 plan-12 CBC 0.020 +HP5 plan-12 H26 0.020 +HP5 plan-13 CAC 0.020 +HP5 plan-13 CBC 0.020 +HP5 plan-13 H27 0.020 +HP5 plan-13 H28 0.020 +HP5 plan-14 C1D 0.020 +HP5 plan-14 C4C 0.020 +HP5 plan-14 CHD 0.020 +HP5 plan-14 H29 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HP5 ring-1 C2A YES +HP5 ring-1 C1A YES +HP5 ring-1 C3A YES +HP5 ring-1 C4A YES +HP5 ring-1 NA YES +HP5 ring-2 C1B YES +HP5 ring-2 C2B YES +HP5 ring-2 C3B YES +HP5 ring-2 NB YES +HP5 ring-2 C4B YES +HP5 ring-3 ND YES +HP5 ring-3 C4D YES +HP5 ring-3 C3D YES +HP5 ring-3 C1D YES +HP5 ring-3 C2D YES +HP5 ring-4 NC YES +HP5 ring-4 C1C YES +HP5 ring-4 C2C YES +HP5 ring-4 C3C YES +HP5 ring-4 C4C YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HP5 acedrg 311 'dictionary generator' +HP5 'acedrg_database' 12 'data source' +HP5 rdkit 2019.09.1 'Chemoinformatics tool' +HP5 servalcat 0.4.93 'optimization tool' +HP5 metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HRU.cif b/h/HRU.cif new file mode 100644 index 000000000..48da828f3 --- /dev/null +++ b/h/HRU.cif @@ -0,0 +1,331 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +HRU HRU . NON-POLYMER 36 14 . + +data_comp_HRU +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +HRU RU1 RU1 RU RU 0.00 21.724 -28.940 65.942 +HRU C10A C10A C CH3 0 19.015 -29.494 68.543 +HRU C8A C8A C CH1 0 20.079 -28.437 68.888 +HRU C9A C9A C CH3 0 19.479 -27.290 69.715 +HRU C5A C5A C CR6 0 20.890 -27.885 67.706 +HRU C3A C3A C CR16 0 21.035 -26.899 65.493 +HRU C4A C4A C CR16 0 20.277 -27.406 66.540 +HRU C6A C6A C CR16 0 22.285 -27.856 67.773 +HRU C7A C7A C CR16 0 23.039 -27.371 66.713 +HRU N1B N1B N N32 1 22.260 -29.834 64.223 +HRU C2A C2A C CR6 0 22.425 -26.872 65.566 +HRU C1A C1A C CH3 0 23.249 -26.339 64.416 +HRU N4B N4B N N32 1 21.709 -30.849 66.573 +HRU C3B C3B C CH2 0 22.923 -31.431 65.989 +HRU C2B C2B C CH2 0 23.241 -30.846 64.633 +HRU H1 H1 H H 0 18.660 -29.882 69.361 +HRU H2 H2 H H 0 19.418 -30.195 68.005 +HRU H3 H3 H H 0 18.290 -29.081 68.041 +HRU H4 H4 H H 0 20.739 -28.891 69.476 +HRU H5 H5 H H 0 20.175 -26.643 69.921 +HRU H6 H6 H H 0 19.111 -27.639 70.545 +HRU H7 H7 H H 0 18.775 -26.851 69.207 +HRU H12 H12 H H 0 20.605 -26.576 64.718 +HRU H16 H16 H H 0 19.335 -27.399 66.473 +HRU H21 H21 H H 0 22.722 -28.182 68.543 +HRU H22 H22 H H 0 23.981 -27.354 66.779 +HRU H9 H9 H H 0 22.598 -29.296 63.613 +HRU H8 H8 H H 0 21.551 -30.222 63.872 +HRU H13 H13 H H 0 24.079 -25.960 64.753 +HRU H14 H14 H H 0 22.751 -25.648 63.946 +HRU H15 H15 H H 0 23.453 -27.062 63.799 +HRU H10 H10 H H 0 20.985 -31.227 66.241 +HRU H11 H11 H H 0 21.702 -30.921 67.451 +HRU H17 H17 H H 0 22.805 -32.403 65.900 +HRU H18 H18 H H 0 23.681 -31.272 66.594 +HRU H19 H19 H H 0 24.135 -30.439 64.662 +HRU H20 H20 H H 0 23.259 -31.570 63.968 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HRU C10A C(CC[6a]CH)(H)3 +HRU C8A C(C[6a]C[6a]2)(CH3)2(H) +HRU C9A C(CC[6a]CH)(H)3 +HRU C5A C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>} +HRU C3A C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +HRU C4A C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +HRU C6A C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +HRU C7A C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +HRU N1B N(CCHH)(H)2 +HRU C2A C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,2|H<1>} +HRU C1A C(C[6a]C[6a]2)(H)3 +HRU N4B N(CCHH)(H)2 +HRU C3B C(CHHN)(NHH)(H)2 +HRU C2B C(CHHN)(NHH)(H)2 +HRU H1 H(CCHH) +HRU H2 H(CCHH) +HRU H3 H(CCHH) +HRU H4 H(CC[6a]CC) +HRU H5 H(CCHH) +HRU H6 H(CCHH) +HRU H7 H(CCHH) +HRU H12 H(C[6a]C[6a]2) +HRU H16 H(C[6a]C[6a]2) +HRU H21 H(C[6a]C[6a]2) +HRU H22 H(C[6a]C[6a]2) +HRU H9 H(NCH) +HRU H8 H(NCH) +HRU H13 H(CC[6a]HH) +HRU H14 H(CC[6a]HH) +HRU H15 H(CC[6a]HH) +HRU H10 H(NCH) +HRU H11 H(NCH) +HRU H17 H(CCHN) +HRU H18 H(CCHN) +HRU H19 H(CCHN) +HRU H20 H(CCHN) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +HRU C5A RU1 SINGLE n 2.22 0.02 2.22 0.02 +HRU RU1 C3A SINGLE n 2.22 0.02 2.22 0.02 +HRU RU1 C4A SINGLE n 2.2 0.02 2.2 0.02 +HRU RU1 C6A SINGLE n 2.22 0.02 2.22 0.02 +HRU RU1 C7A SINGLE n 2.2 0.02 2.2 0.02 +HRU RU1 N1B SINGLE n 2.01 0.02 2.01 0.02 +HRU RU1 C2A SINGLE n 2.22 0.02 2.22 0.02 +HRU RU1 N4B SINGLE n 2.01 0.02 2.01 0.02 +HRU C10A C8A SINGLE n 1.526 0.0144 1.526 0.0144 +HRU C8A C9A SINGLE n 1.526 0.0144 1.526 0.0144 +HRU C8A C5A SINGLE n 1.523 0.0118 1.523 0.0118 +HRU C5A C4A DOUBLE y 1.387 0.0120 1.387 0.0120 +HRU C5A C6A SINGLE y 1.387 0.0120 1.387 0.0120 +HRU C3A C4A SINGLE y 1.384 0.0132 1.384 0.0132 +HRU C3A C2A DOUBLE y 1.382 0.0140 1.382 0.0140 +HRU C6A C7A DOUBLE y 1.384 0.0132 1.384 0.0132 +HRU C7A C2A SINGLE y 1.382 0.0140 1.382 0.0140 +HRU N1B C2B SINGLE n 1.467 0.0200 1.467 0.0200 +HRU C2A C1A SINGLE n 1.505 0.0200 1.505 0.0200 +HRU N4B C3B SINGLE n 1.467 0.0200 1.467 0.0200 +HRU C3B C2B SINGLE n 1.510 0.0135 1.510 0.0135 +HRU C10A H1 SINGLE n 1.092 0.0100 0.972 0.0148 +HRU C10A H2 SINGLE n 1.092 0.0100 0.972 0.0148 +HRU C10A H3 SINGLE n 1.092 0.0100 0.972 0.0148 +HRU C8A H4 SINGLE n 1.092 0.0100 0.993 0.0145 +HRU C9A H5 SINGLE n 1.092 0.0100 0.972 0.0148 +HRU C9A H6 SINGLE n 1.092 0.0100 0.972 0.0148 +HRU C9A H7 SINGLE n 1.092 0.0100 0.972 0.0148 +HRU C3A H12 SINGLE n 1.085 0.0150 0.944 0.0143 +HRU C4A H16 SINGLE n 1.085 0.0150 0.944 0.0143 +HRU C6A H21 SINGLE n 1.085 0.0150 0.944 0.0143 +HRU C7A H22 SINGLE n 1.085 0.0150 0.944 0.0143 +HRU N1B H9 SINGLE n 1.018 0.0520 0.881 0.0200 +HRU N1B H8 SINGLE n 1.018 0.0520 0.881 0.0200 +HRU C1A H13 SINGLE n 1.092 0.0100 0.972 0.0144 +HRU C1A H14 SINGLE n 1.092 0.0100 0.972 0.0144 +HRU C1A H15 SINGLE n 1.092 0.0100 0.972 0.0144 +HRU N4B H10 SINGLE n 1.018 0.0520 0.881 0.0200 +HRU N4B H11 SINGLE n 1.018 0.0520 0.881 0.0200 +HRU C3B H17 SINGLE n 1.092 0.0100 0.983 0.0200 +HRU C3B H18 SINGLE n 1.092 0.0100 0.983 0.0200 +HRU C2B H19 SINGLE n 1.092 0.0100 0.983 0.0200 +HRU C2B H20 SINGLE n 1.092 0.0100 0.983 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +HRU RU1 N1B C2B 109.47 5.0 +HRU RU1 N1B H9 109.47 5.0 +HRU RU1 N1B H8 109.47 5.0 +HRU RU1 N4B C3B 109.47 5.0 +HRU RU1 N4B H10 109.47 5.0 +HRU RU1 N4B H11 109.47 5.0 +HRU C8A C10A H1 109.530 1.50 +HRU C8A C10A H2 109.530 1.50 +HRU C8A C10A H3 109.530 1.50 +HRU H1 C10A H2 109.394 1.50 +HRU H1 C10A H3 109.394 1.50 +HRU H2 C10A H3 109.394 1.50 +HRU C10A C8A C9A 110.205 1.68 +HRU C10A C8A C5A 111.981 3.00 +HRU C10A C8A H4 107.636 1.50 +HRU C9A C8A C5A 111.981 3.00 +HRU C9A C8A H4 107.636 1.50 +HRU C5A C8A H4 106.823 3.00 +HRU C8A C9A H5 109.530 1.50 +HRU C8A C9A H6 109.530 1.50 +HRU C8A C9A H7 109.530 1.50 +HRU H5 C9A H6 109.394 1.50 +HRU H5 C9A H7 109.394 1.50 +HRU H6 C9A H7 109.394 1.50 +HRU C8A C5A C4A 121.065 1.83 +HRU C8A C5A C6A 121.065 1.83 +HRU C4A C5A C6A 117.870 1.50 +HRU C4A C3A C2A 121.194 1.50 +HRU C4A C3A H12 119.528 1.50 +HRU C2A C3A H12 119.278 1.50 +HRU C5A C4A C3A 120.951 1.50 +HRU C5A C4A H16 119.452 1.50 +HRU C3A C4A H16 119.591 1.50 +HRU C5A C6A C7A 120.951 1.50 +HRU C5A C6A H21 119.452 1.50 +HRU C7A C6A H21 119.591 1.50 +HRU C6A C7A C2A 121.194 1.50 +HRU C6A C7A H22 119.528 1.50 +HRU C2A C7A H22 119.278 1.50 +HRU C2B N1B H9 110.354 3.00 +HRU C2B N1B H8 110.354 3.00 +HRU H9 N1B H8 108.079 3.00 +HRU C3A C2A C7A 117.851 1.50 +HRU C3A C2A C1A 121.074 1.75 +HRU C7A C2A C1A 121.074 1.75 +HRU C2A C1A H13 109.565 1.50 +HRU C2A C1A H14 109.565 1.50 +HRU C2A C1A H15 109.565 1.50 +HRU H13 C1A H14 109.334 1.91 +HRU H13 C1A H15 109.334 1.91 +HRU H14 C1A H15 109.334 1.91 +HRU C3B N4B H10 110.354 3.00 +HRU C3B N4B H11 110.354 3.00 +HRU H10 N4B H11 108.079 3.00 +HRU N4B C3B C2B 113.797 3.00 +HRU N4B C3B H17 109.017 2.84 +HRU N4B C3B H18 109.017 2.84 +HRU C2B C3B H17 108.812 2.83 +HRU C2B C3B H18 108.812 2.83 +HRU H17 C3B H18 107.773 2.83 +HRU N1B C2B C3B 113.797 3.00 +HRU N1B C2B H19 109.017 2.84 +HRU N1B C2B H20 109.017 2.84 +HRU C3B C2B H19 108.812 2.83 +HRU C3B C2B H20 108.812 2.83 +HRU H19 C2B H20 107.773 2.83 +HRU C3A RU1 N1B 104.27 8.46 +HRU C3A RU1 C2A 36.71 0.57 +HRU C3A RU1 C4A 37.16 0.65 +HRU C3A RU1 C5A 66.47 0.78 +HRU C3A RU1 C6A 78.54 1.17 +HRU C3A RU1 C7A 66.72 0.61 +HRU C3A RU1 N4B 154.54 18.31 +HRU N1B RU1 C2A 101.82 5.94 +HRU N1B RU1 C4A 128.03 16.71 +HRU N1B RU1 C5A 158.18 14.15 +HRU N1B RU1 C6A 155.12 18.69 +HRU N1B RU1 C7A 121.65 15.14 +HRU N1B RU1 N4B 86.81 3.92 +HRU C2A RU1 C4A 66.65 0.7 +HRU C2A RU1 C5A 78.27 1.11 +HRU C2A RU1 C6A 66.46 0.78 +HRU C2A RU1 C7A 37.05 0.71 +HRU C2A RU1 N4B 158.41 15.84 +HRU C4A RU1 C5A 37.07 0.7 +HRU C4A RU1 C6A 66.74 0.59 +HRU C4A RU1 C7A 79.31 1.05 +HRU C4A RU1 N4B 122.08 15.95 +HRU C5A RU1 C6A 36.73 0.58 +HRU C5A RU1 C7A 66.66 0.7 +HRU C5A RU1 N4B 102.17 6.84 +HRU C6A RU1 C7A 37.17 0.65 +HRU C6A RU1 N4B 104.36 8.4 +HRU C7A RU1 N4B 127.8 17.03 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +HRU sp3_sp3_1 H1 C10A C8A C9A -60.000 10.0 3 +HRU sp3_sp3_2 C2B C3B N4B H10 180.000 10.0 3 +HRU sp3_sp3_3 N1B C2B C3B N4B 180.000 10.0 3 +HRU sp3_sp3_4 C10A C8A C9A H5 180.000 10.0 3 +HRU sp2_sp3_1 C4A C5A C8A C10A -90.000 20.0 6 +HRU const_0 C3A C4A C5A C8A 180.000 0.0 1 +HRU const_1 C8A C5A C6A C7A 180.000 0.0 1 +HRU const_2 C2A C3A C4A C5A 0.000 0.0 1 +HRU const_3 C1A C2A C3A C4A 180.000 0.0 1 +HRU const_4 C5A C6A C7A C2A 0.000 0.0 1 +HRU const_5 C1A C2A C7A C6A 180.000 0.0 1 +HRU sp3_sp3_5 C3B C2B N1B H9 180.000 10.0 3 +HRU sp2_sp3_2 C3A C2A C1A H13 150.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +HRU chir_1 C8A C5A C10A C9A both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +HRU plan-1 C1A 0.020 +HRU plan-1 C2A 0.020 +HRU plan-1 C3A 0.020 +HRU plan-1 C4A 0.020 +HRU plan-1 C5A 0.020 +HRU plan-1 C6A 0.020 +HRU plan-1 C7A 0.020 +HRU plan-1 C8A 0.020 +HRU plan-1 H12 0.020 +HRU plan-1 H16 0.020 +HRU plan-1 H21 0.020 +HRU plan-1 H22 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HRU ring-1 C5A YES +HRU ring-1 C3A YES +HRU ring-1 C4A YES +HRU ring-1 C6A YES +HRU ring-1 C7A YES +HRU ring-1 C2A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HRU acedrg 311 'dictionary generator' +HRU 'acedrg_database' 12 'data source' +HRU rdkit 2019.09.1 'Chemoinformatics tool' +HRU servalcat 0.4.93 'optimization tool' +HRU metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HWS.cif b/h/HWS.cif new file mode 100644 index 000000000..a529703a9 --- /dev/null +++ b/h/HWS.cif @@ -0,0 +1,754 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +HWS HWS COPROGEN NON-POLYMER 107 54 . + +data_comp_HWS +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +HWS FE FE FE FE 3.00 0.878 1.029 0.167 +HWS C1 C1 C CR6 0 5.659 -0.042 -3.564 +HWS C2 C2 C CH1 0 4.586 0.864 -4.156 +HWS C3 C3 C CH2 0 4.822 2.370 -3.899 +HWS C4 C4 C CH2 0 5.045 2.847 -2.445 +HWS C5 C5 C CH2 0 3.883 3.491 -1.644 +HWS N1 N1 N NH0 0 3.248 2.657 -0.617 +HWS C6 C6 C C 0 3.763 1.901 0.415 +HWS O1 O1 O O 0 6.796 -0.040 -4.056 +HWS N2 N2 N NR16 0 3.241 0.453 -3.753 +HWS O2 O2 O OC -1 1.947 2.631 -0.783 +HWS O3 O3 O O 0 3.014 1.076 0.942 +HWS C7 C7 C CR6 0 2.899 -0.340 -2.740 +HWS C8 C8 C CH1 0 4.019 -0.888 -1.859 +HWS C9 C9 C CH2 0 3.708 -2.283 -1.257 +HWS C10 C10 C CH2 0 3.097 -2.326 0.176 +HWS C11 C11 C CH2 0 1.552 -2.409 0.334 +HWS O4 O4 O O 0 1.717 -0.608 -2.490 +HWS N3 N3 N NR16 0 5.322 -0.822 -2.535 +HWS C12 C12 C CH3 0 5.380 0.242 2.704 +HWS C13 C13 C C 0 5.916 1.251 1.717 +HWS C14 C14 C CH2 0 7.432 1.321 1.623 +HWS C15 C15 C CH2 0 8.050 2.422 2.462 +HWS O5 O5 O OH1 0 9.418 2.156 2.721 +HWS C16 C16 C C1 0 5.186 2.001 0.881 +HWS N4 N4 N NH0 0 0.832 -1.397 1.119 +HWS C17 C17 C C 0 1.158 -0.479 2.053 +HWS C18 C18 C C1 0 0.393 -0.204 3.305 +HWS C19 C19 C C 0 -0.913 -0.005 3.510 +HWS C20 C20 C CH2 0 -1.569 -0.446 4.829 +HWS C21 C21 C CH2 0 -2.680 -1.477 4.782 +HWS O6 O6 O O 0 -3.684 -1.152 3.775 +HWS O7 O7 O OC -1 -0.261 -1.111 0.562 +HWS O8 O8 O O 0 2.081 0.285 1.808 +HWS C23 C23 C C 0 -4.442 -2.115 3.239 +HWS C24 C24 C CH1 0 -5.362 -1.588 2.139 +HWS C25 C25 C CH2 0 -4.678 -0.931 0.920 +HWS C26 C26 C CH2 0 -3.568 -1.731 0.218 +HWS C27 C27 C CH2 0 -3.058 -1.199 -1.132 +HWS N5 N5 N NH0 0 -2.123 -0.077 -1.032 +HWS C28 C28 C C 0 -2.288 1.256 -0.846 +HWS C29 C29 C C1 0 -3.552 2.053 -0.918 +HWS C30 C30 C C 0 -4.707 1.954 -1.587 +HWS C31 C31 C CH2 0 -5.978 2.475 -0.939 +HWS C32 C32 C CH2 0 -6.372 3.876 -1.373 +HWS O9 O9 O OH1 0 -7.587 3.864 -2.107 +HWS O10 O10 O O 0 -4.420 -3.272 3.560 +HWS O11 O11 O OC -1 -0.871 -0.459 -1.025 +HWS O12 O12 O O 0 -1.268 1.906 -0.606 +HWS C33 C33 C CH3 0 -4.897 1.303 -2.935 +HWS N6 N6 N NH1 0 -6.359 -0.718 2.752 +HWS C34 C34 C C 0 -7.487 -1.161 3.323 +HWS O13 O13 O O 0 -7.747 -2.372 3.466 +HWS C35 C35 C CH3 0 -8.474 -0.100 3.781 +HWS C22 C22 C CH3 0 -1.757 0.888 2.637 +HWS H1 H1 H H 0 4.648 0.763 -5.128 +HWS H2 H2 H H 0 4.053 2.847 -4.272 +HWS H3 H3 H H 0 5.606 2.621 -4.426 +HWS H4 H4 H H 0 5.787 3.488 -2.455 +HWS H5 H5 H H 0 5.404 2.106 -1.924 +HWS H6 H6 H H 0 4.228 4.283 -1.215 +HWS H7 H7 H H 0 3.208 3.782 -2.273 +HWS H9 H9 H H 0 2.598 0.766 -4.247 +HWS H10 H10 H H 0 4.094 -0.275 -1.114 +HWS H11 H11 H H 0 3.108 -2.755 -1.869 +HWS H12 H12 H H 0 4.544 -2.790 -1.238 +HWS H13 H13 H H 0 3.485 -3.095 0.643 +HWS H14 H14 H H 0 3.428 -1.562 0.685 +HWS H15 H15 H H 0 1.171 -2.423 -0.556 +HWS H16 H16 H H 0 1.358 -3.269 0.726 +HWS H17 H17 H H 0 5.958 -1.323 -2.217 +HWS H18 H18 H H 0 6.030 0.075 3.405 +HWS H19 H19 H H 0 5.186 -0.589 2.244 +HWS H20 H20 H H 0 4.565 0.582 3.104 +HWS H21 H21 H H 0 7.685 1.465 0.690 +HWS H22 H22 H H 0 7.816 0.466 1.899 +HWS H23 H23 H H 0 7.569 2.498 3.311 +HWS H24 H24 H H 0 7.970 3.275 1.991 +HWS H25 H25 H H 0 9.736 2.785 3.189 +HWS H26 H26 H H 0 5.618 2.760 0.548 +HWS H28 H28 H H 0 0.941 -0.146 4.062 +HWS H30 H30 H H 0 -0.871 -0.806 5.415 +HWS H31 H31 H H 0 -1.927 0.350 5.275 +HWS H32 H32 H H 0 -3.121 -1.522 5.657 +HWS H33 H33 H H 0 -2.292 -2.359 4.598 +HWS H34 H34 H H 0 -5.834 -2.374 1.752 +HWS H35 H35 H H 0 -4.304 -0.075 1.207 +HWS H36 H36 H H 0 -5.375 -0.732 0.258 +HWS H37 H37 H H 0 -3.886 -2.650 0.074 +HWS H38 H38 H H 0 -2.801 -1.794 0.827 +HWS H39 H39 H H 0 -3.813 -0.938 -1.657 +HWS H40 H40 H H 0 -2.624 -1.927 -1.595 +HWS H42 H42 H H 0 -3.481 2.800 -0.358 +HWS H43 H43 H H 0 -5.862 2.477 0.032 +HWS H44 H44 H H 0 -6.715 1.864 -1.139 +HWS H45 H45 H H 0 -6.478 4.442 -0.584 +HWS H46 H46 H H 0 -5.665 4.262 -1.929 +HWS H47 H47 H H 0 -7.779 4.657 -2.334 +HWS H48 H48 H H 0 -5.316 1.928 -3.546 +HWS H49 H49 H H 0 -5.460 0.519 -2.842 +HWS H50 H50 H H 0 -4.038 1.035 -3.295 +HWS H51 H51 H H 0 -6.185 0.142 2.758 +HWS H52 H52 H H 0 -9.253 -0.526 4.169 +HWS H53 H53 H H 0 -8.747 0.438 3.022 +HWS H54 H54 H H 0 -8.056 0.470 4.444 +HWS H8 H8 H H 0 -2.520 1.226 3.133 +HWS H27 H27 H H 0 -2.072 0.387 1.877 +HWS H29 H29 H H 0 -1.226 1.638 2.325 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HWS C1 C[6](C[6]N[6]CH)(N[6]C[6]H)(O){1|C<3>,1|C<4>,2|H<1>} +HWS C2 C[6](C[6]N[6]O)(N[6]C[6]H)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>} +HWS C3 C(C[6]C[6]N[6]H)(CCHH)(H)2 +HWS C4 C(CC[6]HH)(CHHN)(H)2 +HWS C5 C(CCHH)(NCO)(H)2 +HWS N1 N(CCHH)(CCO)(O) +HWS C6 C(CCH)(NCO)(O) +HWS O1 O(C[6]C[6]N[6]) +HWS N2 N[6](C[6]C[6]CH)(C[6]C[6]O)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>} +HWS O2 O(NCC) +HWS O3 O(CCN) +HWS C7 C[6](C[6]N[6]CH)(N[6]C[6]H)(O){1|C<3>,1|C<4>,2|H<1>} +HWS C8 C[6](C[6]N[6]O)(N[6]C[6]H)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>} +HWS C9 C(C[6]C[6]N[6]H)(CCHH)(H)2 +HWS C10 C(CC[6]HH)(CHHN)(H)2 +HWS C11 C(CCHH)(NCO)(H)2 +HWS O4 O(C[6]C[6]N[6]) +HWS N3 N[6](C[6]C[6]CH)(C[6]C[6]O)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>} +HWS C12 C(CCC)(H)3 +HWS C13 C(CCHH)(CH3)(CCH) +HWS C14 C(CHHO)(CCC)(H)2 +HWS C15 C(CCHH)(OH)(H)2 +HWS O5 O(CCHH)(H) +HWS C16 C(CCC)(CNO)(H) +HWS N4 N(CCHH)(CCO)(O) +HWS C17 C(CCH)(NCO)(O) +HWS C18 C(CCC)(CNO)(H) +HWS C19 C(CCHH)(CH3)(CCH) +HWS C20 C(CHHO)(CCC)(H)2 +HWS C21 C(CCHH)(OC)(H)2 +HWS O6 O(CCHH)(CCO) +HWS O7 O(NCC) +HWS O8 O(CCN) +HWS C23 C(CCHN)(OC)(O) +HWS C24 C(CCHH)(COO)(NCH)(H) +HWS C25 C(CCHH)(CCHN)(H)2 +HWS C26 C(CCHH)(CHHN)(H)2 +HWS C27 C(CCHH)(NCO)(H)2 +HWS N5 N(CCHH)(CCO)(O) +HWS C28 C(CCH)(NCO)(O) +HWS C29 C(CCC)(CNO)(H) +HWS C30 C(CCHH)(CH3)(CCH) +HWS C31 C(CHHO)(CCC)(H)2 +HWS C32 C(CCHH)(OH)(H)2 +HWS O9 O(CCHH)(H) +HWS O10 O(CCO) +HWS O11 O(NCC) +HWS O12 O(CCN) +HWS C33 C(CCC)(H)3 +HWS N6 N(CCCH)(CCO)(H) +HWS C34 C(CH3)(NCH)(O) +HWS O13 O(CCN) +HWS C35 C(CNO)(H)3 +HWS C22 C(CCC)(H)3 +HWS H1 H(C[6]C[6]N[6]C) +HWS H2 H(CC[6]CH) +HWS H3 H(CC[6]CH) +HWS H4 H(CCCH) +HWS H5 H(CCCH) +HWS H6 H(CCHN) +HWS H7 H(CCHN) +HWS H9 H(N[6]C[6]2) +HWS H10 H(C[6]C[6]N[6]C) +HWS H11 H(CC[6]CH) +HWS H12 H(CC[6]CH) +HWS H13 H(CCCH) +HWS H14 H(CCCH) +HWS H15 H(CCHN) +HWS H16 H(CCHN) +HWS H17 H(N[6]C[6]2) +HWS H18 H(CCHH) +HWS H19 H(CCHH) +HWS H20 H(CCHH) +HWS H21 H(CCCH) +HWS H22 H(CCCH) +HWS H23 H(CCHO) +HWS H24 H(CCHO) +HWS H25 H(OC) +HWS H26 H(CCC) +HWS H28 H(CCC) +HWS H30 H(CCCH) +HWS H31 H(CCCH) +HWS H32 H(CCHO) +HWS H33 H(CCHO) +HWS H34 H(CCCN) +HWS H35 H(CCCH) +HWS H36 H(CCCH) +HWS H37 H(CCCH) +HWS H38 H(CCCH) +HWS H39 H(CCHN) +HWS H40 H(CCHN) +HWS H42 H(CCC) +HWS H43 H(CCCH) +HWS H44 H(CCCH) +HWS H45 H(CCHO) +HWS H46 H(CCHO) +HWS H47 H(OC) +HWS H48 H(CCHH) +HWS H49 H(CCHH) +HWS H50 H(CCHH) +HWS H51 H(NCC) +HWS H52 H(CCHH) +HWS H53 H(CCHH) +HWS H54 H(CCHH) +HWS H8 H(CCHH) +HWS H27 H(CCHH) +HWS H29 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +HWS O8 FE SINGLE n 2.000 0.04 2.000 0.04 +HWS O11 FE SINGLE n 2.02 0.1 2.02 0.1 +HWS O3 FE SINGLE n 2.02 0.1 2.02 0.1 +HWS O7 FE SINGLE n 2.02 0.1 2.02 0.1 +HWS FE O12 SINGLE n 2.02 0.1 2.02 0.1 +HWS FE O2 SINGLE n 2.02 0.1 2.02 0.1 +HWS C20 C21 SINGLE n 1.510 0.0100 1.510 0.0100 +HWS C21 O6 SINGLE n 1.452 0.0100 1.452 0.0100 +HWS C19 C20 SINGLE n 1.518 0.0132 1.518 0.0132 +HWS O6 C23 SINGLE n 1.329 0.0102 1.329 0.0102 +HWS C23 O10 DOUBLE n 1.198 0.0100 1.198 0.0100 +HWS C23 C24 SINGLE n 1.519 0.0124 1.519 0.0124 +HWS C18 C19 DOUBLE n 1.330 0.0100 1.330 0.0100 +HWS C34 O13 DOUBLE n 1.238 0.0200 1.238 0.0200 +HWS C17 C18 SINGLE n 1.475 0.0163 1.475 0.0163 +HWS C24 N6 SINGLE n 1.451 0.0100 1.451 0.0100 +HWS C24 C25 SINGLE n 1.537 0.0103 1.537 0.0103 +HWS N6 C34 SINGLE n 1.328 0.0113 1.328 0.0113 +HWS C34 C35 SINGLE n 1.511 0.0200 1.511 0.0200 +HWS C30 C33 SINGLE n 1.503 0.0100 1.503 0.0100 +HWS C25 C26 SINGLE n 1.520 0.0200 1.520 0.0200 +HWS C17 O8 DOUBLE n 1.230 0.0113 1.230 0.0113 +HWS N4 C17 SINGLE n 1.341 0.0200 1.341 0.0200 +HWS C32 O9 SINGLE n 1.418 0.0189 1.418 0.0189 +HWS C12 C13 SINGLE n 1.503 0.0100 1.503 0.0100 +HWS C30 C31 SINGLE n 1.510 0.0100 1.510 0.0100 +HWS C29 C30 DOUBLE n 1.330 0.0100 1.330 0.0100 +HWS C31 C32 SINGLE n 1.514 0.0104 1.514 0.0104 +HWS C11 N4 SINGLE n 1.455 0.0111 1.455 0.0111 +HWS C10 C11 SINGLE n 1.521 0.0200 1.521 0.0200 +HWS N4 O7 SINGLE n 1.298 0.0200 1.298 0.0200 +HWS C26 C27 SINGLE n 1.521 0.0200 1.521 0.0200 +HWS C9 C10 SINGLE n 1.518 0.0200 1.518 0.0200 +HWS N5 O11 SINGLE n 1.298 0.0200 1.298 0.0200 +HWS C6 O3 DOUBLE n 1.230 0.0113 1.230 0.0113 +HWS N5 C28 SINGLE n 1.341 0.0200 1.341 0.0200 +HWS C27 N5 SINGLE n 1.455 0.0111 1.455 0.0111 +HWS C28 C29 SINGLE n 1.475 0.0163 1.475 0.0163 +HWS C28 O12 DOUBLE n 1.230 0.0113 1.230 0.0113 +HWS C8 C9 SINGLE n 1.538 0.0100 1.538 0.0100 +HWS C13 C14 SINGLE n 1.510 0.0100 1.510 0.0100 +HWS C13 C16 DOUBLE n 1.330 0.0100 1.330 0.0100 +HWS C14 C15 SINGLE n 1.514 0.0104 1.514 0.0104 +HWS C15 O5 SINGLE n 1.418 0.0189 1.418 0.0189 +HWS C8 N3 SINGLE n 1.459 0.0100 1.459 0.0100 +HWS C1 N3 SINGLE n 1.327 0.0100 1.327 0.0100 +HWS C1 O1 DOUBLE n 1.237 0.0100 1.237 0.0100 +HWS C6 C16 SINGLE n 1.475 0.0163 1.475 0.0163 +HWS N1 C6 SINGLE n 1.341 0.0200 1.341 0.0200 +HWS C7 C8 SINGLE n 1.517 0.0100 1.517 0.0100 +HWS C1 C2 SINGLE n 1.517 0.0100 1.517 0.0100 +HWS N1 O2 SINGLE n 1.298 0.0200 1.298 0.0200 +HWS C5 N1 SINGLE n 1.455 0.0111 1.455 0.0111 +HWS C7 O4 DOUBLE n 1.237 0.0100 1.237 0.0100 +HWS N2 C7 SINGLE n 1.327 0.0100 1.327 0.0100 +HWS C2 C3 SINGLE n 1.538 0.0100 1.538 0.0100 +HWS C3 C4 SINGLE n 1.518 0.0200 1.518 0.0200 +HWS C2 N2 SINGLE n 1.459 0.0100 1.459 0.0100 +HWS C4 C5 SINGLE n 1.521 0.0200 1.521 0.0200 +HWS C19 C22 SINGLE n 1.503 0.0100 1.503 0.0100 +HWS C2 H1 SINGLE n 1.092 0.0100 0.979 0.0200 +HWS C3 H2 SINGLE n 1.092 0.0100 0.978 0.0154 +HWS C3 H3 SINGLE n 1.092 0.0100 0.978 0.0154 +HWS C4 H4 SINGLE n 1.092 0.0100 0.980 0.0169 +HWS C4 H5 SINGLE n 1.092 0.0100 0.980 0.0169 +HWS C5 H6 SINGLE n 1.092 0.0100 0.965 0.0200 +HWS C5 H7 SINGLE n 1.092 0.0100 0.965 0.0200 +HWS N2 H9 SINGLE n 1.013 0.0120 0.867 0.0200 +HWS C8 H10 SINGLE n 1.092 0.0100 0.979 0.0200 +HWS C9 H11 SINGLE n 1.092 0.0100 0.978 0.0154 +HWS C9 H12 SINGLE n 1.092 0.0100 0.978 0.0154 +HWS C10 H13 SINGLE n 1.092 0.0100 0.980 0.0169 +HWS C10 H14 SINGLE n 1.092 0.0100 0.980 0.0169 +HWS C11 H15 SINGLE n 1.092 0.0100 0.965 0.0200 +HWS C11 H16 SINGLE n 1.092 0.0100 0.965 0.0200 +HWS N3 H17 SINGLE n 1.013 0.0120 0.867 0.0200 +HWS C12 H18 SINGLE n 1.092 0.0100 0.969 0.0191 +HWS C12 H19 SINGLE n 1.092 0.0100 0.969 0.0191 +HWS C12 H20 SINGLE n 1.092 0.0100 0.969 0.0191 +HWS C14 H21 SINGLE n 1.092 0.0100 0.977 0.0121 +HWS C14 H22 SINGLE n 1.092 0.0100 0.977 0.0121 +HWS C15 H23 SINGLE n 1.092 0.0100 0.978 0.0156 +HWS C15 H24 SINGLE n 1.092 0.0100 0.978 0.0156 +HWS O5 H25 SINGLE n 0.972 0.0180 0.846 0.0200 +HWS C16 H26 SINGLE n 1.085 0.0150 0.935 0.0103 +HWS C18 H28 SINGLE n 1.085 0.0150 0.935 0.0103 +HWS C20 H30 SINGLE n 1.092 0.0100 0.979 0.0156 +HWS C20 H31 SINGLE n 1.092 0.0100 0.979 0.0156 +HWS C21 H32 SINGLE n 1.092 0.0100 0.980 0.0149 +HWS C21 H33 SINGLE n 1.092 0.0100 0.980 0.0149 +HWS C24 H34 SINGLE n 1.092 0.0100 0.995 0.0153 +HWS C25 H35 SINGLE n 1.092 0.0100 0.980 0.0200 +HWS C25 H36 SINGLE n 1.092 0.0100 0.980 0.0200 +HWS C26 H37 SINGLE n 1.092 0.0100 0.982 0.0161 +HWS C26 H38 SINGLE n 1.092 0.0100 0.982 0.0161 +HWS C27 H39 SINGLE n 1.092 0.0100 0.965 0.0200 +HWS C27 H40 SINGLE n 1.092 0.0100 0.965 0.0200 +HWS C29 H42 SINGLE n 1.085 0.0150 0.935 0.0103 +HWS C31 H43 SINGLE n 1.092 0.0100 0.977 0.0121 +HWS C31 H44 SINGLE n 1.092 0.0100 0.977 0.0121 +HWS C32 H45 SINGLE n 1.092 0.0100 0.978 0.0156 +HWS C32 H46 SINGLE n 1.092 0.0100 0.978 0.0156 +HWS O9 H47 SINGLE n 0.972 0.0180 0.846 0.0200 +HWS C33 H48 SINGLE n 1.092 0.0100 0.969 0.0191 +HWS C33 H49 SINGLE n 1.092 0.0100 0.969 0.0191 +HWS C33 H50 SINGLE n 1.092 0.0100 0.969 0.0191 +HWS N6 H51 SINGLE n 1.013 0.0120 0.872 0.0200 +HWS C35 H52 SINGLE n 1.092 0.0100 0.969 0.0173 +HWS C35 H53 SINGLE n 1.092 0.0100 0.969 0.0173 +HWS C35 H54 SINGLE n 1.092 0.0100 0.969 0.0173 +HWS C22 H8 SINGLE n 1.092 0.0100 0.969 0.0191 +HWS C22 H27 SINGLE n 1.092 0.0100 0.969 0.0191 +HWS C22 H29 SINGLE n 1.092 0.0100 0.969 0.0191 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +HWS FE O8 C17 109.47 5.0 +HWS FE O11 N5 109.47 5.0 +HWS FE O3 C6 109.47 5.0 +HWS FE O7 N4 109.47 5.0 +HWS FE O12 C28 109.47 5.0 +HWS FE O2 N1 109.47 5.0 +HWS N3 C1 O1 123.043 1.50 +HWS N3 C1 C2 117.169 1.71 +HWS O1 C1 C2 119.788 1.50 +HWS C1 C2 C3 111.679 1.50 +HWS C1 C2 N2 112.033 1.50 +HWS C1 C2 H1 107.038 3.00 +HWS C3 C2 N2 111.494 1.50 +HWS C3 C2 H1 105.627 3.00 +HWS N2 C2 H1 108.415 3.00 +HWS C2 C3 C4 115.450 1.50 +HWS C2 C3 H2 107.375 3.00 +HWS C2 C3 H3 107.375 3.00 +HWS C4 C3 H2 108.403 1.50 +HWS C4 C3 H3 108.403 1.50 +HWS H2 C3 H3 107.742 1.97 +HWS C3 C4 C5 111.658 3.00 +HWS C3 C4 H4 108.836 1.50 +HWS C3 C4 H5 108.836 1.50 +HWS C5 C4 H4 108.801 1.50 +HWS C5 C4 H5 108.801 1.50 +HWS H4 C4 H5 107.188 3.00 +HWS N1 C5 C4 112.266 2.83 +HWS N1 C5 H6 109.678 1.50 +HWS N1 C5 H7 109.678 1.50 +HWS C4 C5 H6 109.155 1.50 +HWS C4 C5 H7 109.155 1.50 +HWS H6 C5 H7 108.421 1.50 +HWS C6 N1 O2 123.546 3.00 +HWS C6 N1 C5 121.975 3.00 +HWS O2 N1 C5 114.479 2.93 +HWS O3 C6 C16 122.319 3.00 +HWS O3 C6 N1 122.862 2.42 +HWS C16 C6 N1 114.819 3.00 +HWS C7 N2 C2 125.065 3.00 +HWS C7 N2 H9 118.382 3.00 +HWS C2 N2 H9 116.553 3.00 +HWS C8 C7 O4 119.788 1.50 +HWS C8 C7 N2 117.169 1.71 +HWS O4 C7 N2 123.043 1.50 +HWS C9 C8 N3 111.494 1.50 +HWS C9 C8 C7 111.679 1.50 +HWS C9 C8 H10 105.627 3.00 +HWS N3 C8 C7 112.033 1.50 +HWS N3 C8 H10 108.415 3.00 +HWS C7 C8 H10 107.038 3.00 +HWS C10 C9 C8 115.450 1.50 +HWS C10 C9 H11 108.403 1.50 +HWS C10 C9 H12 108.403 1.50 +HWS C8 C9 H11 107.375 3.00 +HWS C8 C9 H12 107.375 3.00 +HWS H11 C9 H12 107.742 1.97 +HWS C11 C10 C9 111.658 3.00 +HWS C11 C10 H13 108.801 1.50 +HWS C11 C10 H14 108.801 1.50 +HWS C9 C10 H13 108.836 1.50 +HWS C9 C10 H14 108.836 1.50 +HWS H13 C10 H14 107.188 3.00 +HWS N4 C11 C10 112.266 2.83 +HWS N4 C11 H15 109.678 1.50 +HWS N4 C11 H16 109.678 1.50 +HWS C10 C11 H15 109.155 1.50 +HWS C10 C11 H16 109.155 1.50 +HWS H15 C11 H16 108.421 1.50 +HWS C8 N3 C1 125.065 3.00 +HWS C8 N3 H17 116.553 3.00 +HWS C1 N3 H17 118.382 3.00 +HWS C13 C12 H18 109.593 1.50 +HWS C13 C12 H19 109.593 1.50 +HWS C13 C12 H20 109.593 1.50 +HWS H18 C12 H19 109.310 2.16 +HWS H18 C12 H20 109.310 2.16 +HWS H19 C12 H20 109.310 2.16 +HWS C12 C13 C14 115.142 1.50 +HWS C12 C13 C16 125.550 1.50 +HWS C14 C13 C16 119.309 1.50 +HWS C13 C14 C15 113.152 1.50 +HWS C13 C14 H21 109.016 1.50 +HWS C13 C14 H22 109.016 1.50 +HWS C15 C14 H21 108.978 1.50 +HWS C15 C14 H22 108.978 1.50 +HWS H21 C14 H22 107.892 1.50 +HWS C14 C15 O5 111.000 1.53 +HWS C14 C15 H23 109.428 1.50 +HWS C14 C15 H24 109.428 1.50 +HWS O5 C15 H23 109.258 1.50 +HWS O5 C15 H24 109.258 1.50 +HWS H23 C15 H24 108.018 1.50 +HWS C15 O5 H25 108.921 3.00 +HWS C13 C16 C6 125.777 3.00 +HWS C13 C16 H26 116.503 1.50 +HWS C6 C16 H26 117.720 3.00 +HWS C17 N4 C11 121.975 3.00 +HWS C17 N4 O7 123.546 3.00 +HWS C11 N4 O7 114.479 2.93 +HWS C18 C17 O8 122.319 3.00 +HWS C18 C17 N4 114.819 3.00 +HWS O8 C17 N4 122.862 2.42 +HWS C19 C18 C17 125.777 3.00 +HWS C19 C18 H28 116.503 1.50 +HWS C17 C18 H28 117.720 3.00 +HWS C20 C19 C18 119.309 1.50 +HWS C20 C19 C22 115.142 1.50 +HWS C18 C19 C22 125.550 1.50 +HWS C21 C20 C19 113.850 3.00 +HWS C21 C20 H30 108.483 1.50 +HWS C21 C20 H31 108.483 1.50 +HWS C19 C20 H30 109.016 1.50 +HWS C19 C20 H31 109.016 1.50 +HWS H30 C20 H31 107.892 1.50 +HWS C20 C21 O6 106.729 3.00 +HWS C20 C21 H32 110.056 1.50 +HWS C20 C21 H33 110.056 1.50 +HWS O6 C21 H32 109.607 2.13 +HWS O6 C21 H33 109.607 2.13 +HWS H32 C21 H33 108.496 1.95 +HWS C21 O6 C23 117.244 1.50 +HWS O6 C23 O10 124.224 1.50 +HWS O6 C23 C24 111.346 1.78 +HWS O10 C23 C24 124.429 1.80 +HWS C23 C24 N6 110.135 3.00 +HWS C23 C24 C25 110.354 3.00 +HWS C23 C24 H34 108.041 1.69 +HWS N6 C24 C25 112.790 2.23 +HWS N6 C24 H34 108.375 1.76 +HWS C25 C24 H34 108.116 2.79 +HWS C24 C25 C26 112.888 3.00 +HWS C24 C25 H35 108.657 1.50 +HWS C24 C25 H36 108.657 1.50 +HWS C26 C25 H35 108.721 1.50 +HWS C26 C25 H36 108.721 1.50 +HWS H35 C25 H36 107.655 1.50 +HWS C25 C26 C27 114.822 3.00 +HWS C25 C26 H37 109.216 1.64 +HWS C25 C26 H38 109.216 1.64 +HWS C27 C26 H37 108.518 1.50 +HWS C27 C26 H38 108.518 1.50 +HWS H37 C26 H38 107.958 2.23 +HWS C26 C27 N5 112.266 2.83 +HWS C26 C27 H39 109.148 1.50 +HWS C26 C27 H40 109.148 1.50 +HWS N5 C27 H39 109.678 1.50 +HWS N5 C27 H40 109.678 1.50 +HWS H39 C27 H40 108.421 1.50 +HWS O11 N5 C28 123.546 3.00 +HWS O11 N5 C27 114.479 2.93 +HWS C28 N5 C27 121.975 3.00 +HWS N5 C28 C29 114.819 3.00 +HWS N5 C28 O12 122.862 2.42 +HWS C29 C28 O12 122.319 3.00 +HWS C30 C29 C28 125.777 3.00 +HWS C30 C29 H42 116.503 1.50 +HWS C28 C29 H42 117.720 3.00 +HWS C33 C30 C31 115.142 1.50 +HWS C33 C30 C29 125.550 1.50 +HWS C31 C30 C29 119.309 1.50 +HWS C30 C31 C32 113.152 1.50 +HWS C30 C31 H43 109.016 1.50 +HWS C30 C31 H44 109.016 1.50 +HWS C32 C31 H43 108.978 1.50 +HWS C32 C31 H44 108.978 1.50 +HWS H43 C31 H44 107.892 1.50 +HWS O9 C32 C31 111.000 1.53 +HWS O9 C32 H45 109.258 1.50 +HWS O9 C32 H46 109.258 1.50 +HWS C31 C32 H45 109.428 1.50 +HWS C31 C32 H46 109.428 1.50 +HWS H45 C32 H46 108.018 1.50 +HWS C32 O9 H47 108.921 3.00 +HWS C30 C33 H48 109.593 1.50 +HWS C30 C33 H49 109.593 1.50 +HWS C30 C33 H50 109.593 1.50 +HWS H48 C33 H49 109.310 2.16 +HWS H48 C33 H50 109.310 2.16 +HWS H49 C33 H50 109.310 2.16 +HWS C24 N6 C34 122.133 1.50 +HWS C24 N6 H51 118.559 3.00 +HWS C34 N6 H51 119.308 3.00 +HWS O13 C34 N6 121.993 1.50 +HWS O13 C34 C35 121.850 1.50 +HWS N6 C34 C35 116.157 1.50 +HWS C34 C35 H52 109.595 1.53 +HWS C34 C35 H53 109.595 1.53 +HWS C34 C35 H54 109.595 1.53 +HWS H52 C35 H53 109.363 2.66 +HWS H52 C35 H54 109.363 2.66 +HWS H53 C35 H54 109.363 2.66 +HWS C19 C22 H8 109.593 1.50 +HWS C19 C22 H27 109.593 1.50 +HWS C19 C22 H29 109.593 1.50 +HWS H8 C22 H27 109.310 2.16 +HWS H8 C22 H29 109.310 2.16 +HWS H27 C22 H29 109.310 2.16 +HWS O11 FE O3 136.35 5.0 +HWS O11 FE O7 47.59 5.0 +HWS O11 FE O12 47.82 5.0 +HWS O11 FE O2 127.51 5.0 +HWS O3 FE O7 97.65 5.0 +HWS O3 FE O12 175.45 5.0 +HWS O3 FE O2 85.42 5.0 +HWS O7 FE O12 84.85 5.0 +HWS O7 FE O2 174.62 5.0 +HWS O12 FE O2 92.38 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +HWS sp2_sp3_1 O1 C1 C2 C3 -60.000 20.0 6 +HWS sp2_sp2_1 O1 C1 N3 C8 180.000 5.0 1 +HWS sp2_sp3_2 O4 C7 C8 C9 -60.000 20.0 6 +HWS sp3_sp3_1 N3 C8 C9 C10 180.000 10.0 3 +HWS sp2_sp3_3 C1 N3 C8 C9 120.000 20.0 6 +HWS sp3_sp3_2 C11 C10 C9 C8 180.000 10.0 3 +HWS sp3_sp3_3 C9 C10 C11 N4 180.000 10.0 3 +HWS sp2_sp3_4 C17 N4 C11 C10 120.000 20.0 6 +HWS sp2_sp3_5 C14 C13 C12 H18 0.000 20.0 6 +HWS sp2_sp3_6 C12 C13 C14 C15 120.000 20.0 6 +HWS sp2_sp2_2 C12 C13 C16 C6 0.000 5.0 2 +HWS sp3_sp3_4 C1 C2 C3 C4 180.000 10.0 3 +HWS sp2_sp3_7 C7 N2 C2 C3 120.000 20.0 6 +HWS sp3_sp3_5 C13 C14 C15 O5 180.000 10.0 3 +HWS sp3_sp3_6 C14 C15 O5 H25 180.000 10.0 3 +HWS sp2_sp2_3 C18 C17 N4 C11 180.000 5.0 2 +HWS sp2_sp2_4 O8 C17 C18 C19 0.000 5.0 2 +HWS sp2_sp2_5 C17 C18 C19 C20 180.000 5.0 2 +HWS sp2_sp3_8 C18 C19 C20 C21 120.000 20.0 6 +HWS sp2_sp3_9 C20 C19 C22 H8 0.000 20.0 6 +HWS sp3_sp3_7 C19 C20 C21 O6 180.000 10.0 3 +HWS sp2_sp3_10 C20 C21 O6 C23 180.000 20.0 3 +HWS sp3_sp3_8 C2 C3 C4 C5 180.000 10.0 3 +HWS sp2_sp2_6 O10 C23 O6 C21 180.000 5.0 2 +HWS sp2_sp3_11 O6 C23 C24 N6 0.000 20.0 6 +HWS sp3_sp3_9 C23 C24 C25 C26 180.000 10.0 3 +HWS sp2_sp3_12 C34 N6 C24 C23 0.000 20.0 6 +HWS sp3_sp3_10 C24 C25 C26 C27 180.000 10.0 3 +HWS sp3_sp3_11 C25 C26 C27 N5 180.000 10.0 3 +HWS sp2_sp3_13 O11 N5 C27 C26 120.000 20.0 6 +HWS sp2_sp2_7 C29 C28 N5 O11 0.000 5.0 2 +HWS sp2_sp2_8 N5 C28 C29 C30 180.000 5.0 2 +HWS sp3_sp3_12 C3 C4 C5 N1 180.000 10.0 3 +HWS sp2_sp2_9 C28 C29 C30 C33 0.000 5.0 2 +HWS sp2_sp3_14 C33 C30 C31 C32 120.000 20.0 6 +HWS sp2_sp3_15 C31 C30 C33 H48 0.000 20.0 6 +HWS sp3_sp3_13 C30 C31 C32 O9 180.000 10.0 3 +HWS sp3_sp3_14 C31 C32 O9 H47 180.000 10.0 3 +HWS sp2_sp2_10 O13 C34 N6 C24 0.000 5.0 2 +HWS sp2_sp3_16 C6 N1 C5 C4 120.000 20.0 6 +HWS sp2_sp3_17 O13 C34 C35 H52 0.000 20.0 6 +HWS sp2_sp2_11 O3 C6 N1 O2 180.000 5.0 2 +HWS sp2_sp2_12 C13 C16 C6 O3 0.000 5.0 2 +HWS sp2_sp2_13 O4 C7 N2 C2 180.000 5.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +HWS chir_1 C2 N2 C1 C3 positive +HWS chir_2 C8 N3 C7 C9 negative +HWS chir_3 C24 N6 C23 C25 positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +HWS plan-1 C1 0.020 +HWS plan-1 C2 0.020 +HWS plan-1 N3 0.020 +HWS plan-1 O1 0.020 +HWS plan-2 C5 0.020 +HWS plan-2 C6 0.020 +HWS plan-2 N1 0.020 +HWS plan-2 O2 0.020 +HWS plan-3 C16 0.020 +HWS plan-3 C6 0.020 +HWS plan-3 N1 0.020 +HWS plan-3 O3 0.020 +HWS plan-4 C2 0.020 +HWS plan-4 C7 0.020 +HWS plan-4 H9 0.020 +HWS plan-4 N2 0.020 +HWS plan-5 C7 0.020 +HWS plan-5 C8 0.020 +HWS plan-5 N2 0.020 +HWS plan-5 O4 0.020 +HWS plan-6 C1 0.020 +HWS plan-6 C8 0.020 +HWS plan-6 H17 0.020 +HWS plan-6 N3 0.020 +HWS plan-7 C12 0.020 +HWS plan-7 C13 0.020 +HWS plan-7 C14 0.020 +HWS plan-7 C16 0.020 +HWS plan-8 C13 0.020 +HWS plan-8 C16 0.020 +HWS plan-8 C6 0.020 +HWS plan-8 H26 0.020 +HWS plan-9 C11 0.020 +HWS plan-9 C17 0.020 +HWS plan-9 N4 0.020 +HWS plan-9 O7 0.020 +HWS plan-10 C17 0.020 +HWS plan-10 C18 0.020 +HWS plan-10 N4 0.020 +HWS plan-10 O8 0.020 +HWS plan-11 C17 0.020 +HWS plan-11 C18 0.020 +HWS plan-11 C19 0.020 +HWS plan-11 H28 0.020 +HWS plan-12 C18 0.020 +HWS plan-12 C19 0.020 +HWS plan-12 C20 0.020 +HWS plan-12 C22 0.020 +HWS plan-13 C23 0.020 +HWS plan-13 C24 0.020 +HWS plan-13 O10 0.020 +HWS plan-13 O6 0.020 +HWS plan-14 C27 0.020 +HWS plan-14 C28 0.020 +HWS plan-14 N5 0.020 +HWS plan-14 O11 0.020 +HWS plan-15 C28 0.020 +HWS plan-15 C29 0.020 +HWS plan-15 N5 0.020 +HWS plan-15 O12 0.020 +HWS plan-16 C28 0.020 +HWS plan-16 C29 0.020 +HWS plan-16 C30 0.020 +HWS plan-16 H42 0.020 +HWS plan-17 C29 0.020 +HWS plan-17 C30 0.020 +HWS plan-17 C31 0.020 +HWS plan-17 C33 0.020 +HWS plan-18 C24 0.020 +HWS plan-18 C34 0.020 +HWS plan-18 H51 0.020 +HWS plan-18 N6 0.020 +HWS plan-19 C34 0.020 +HWS plan-19 C35 0.020 +HWS plan-19 N6 0.020 +HWS plan-19 O13 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HWS ring-1 C1 NO +HWS ring-1 C2 NO +HWS ring-1 N2 NO +HWS ring-1 C7 NO +HWS ring-1 C8 NO +HWS ring-1 N3 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HWS acedrg 311 'dictionary generator' +HWS 'acedrg_database' 12 'data source' +HWS rdkit 2019.09.1 'Chemoinformatics tool' +HWS servalcat 0.4.93 'optimization tool' +HWS metalCoord 0.1.63 'metal coordination analysis' diff --git a/i/I2A.cif b/i/I2A.cif new file mode 100644 index 000000000..7ab511b13 --- /dev/null +++ b/i/I2A.cif @@ -0,0 +1,1280 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +I2A I2A Hydroxocobalamin NON-POLYMER 178 91 . + +data_comp_I2A +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +I2A CO CO CO CO 2.00 14.637 -58.363 20.913 +I2A C20 C20 C CH3 0 13.411 -56.438 18.306 +I2A C25 C25 C CH2 0 14.642 -59.373 14.475 +I2A C26 C26 C C 0 13.434 -59.926 13.743 +I2A C27 C27 C CH3 0 17.021 -61.012 17.784 +I2A C30 C30 C C 0 16.839 -64.301 21.483 +I2A C31 C31 C C1 0 12.682 -62.742 20.666 +I2A C32 C32 C C1 0 11.708 -63.255 21.401 +I2A C35 C35 C CH3 0 12.851 -59.913 25.756 +I2A C36 C36 C CH2 0 12.723 -56.838 25.117 +I2A C37 C37 C CH2 0 12.241 -56.403 26.510 +I2A C38 C38 C C 0 12.985 -55.205 27.070 +I2A C41 C41 C CH2 0 15.048 -53.067 22.103 +I2A C42 C42 C CH2 0 13.591 -53.243 22.569 +I2A C43 C43 C C 0 12.992 -51.956 23.091 +I2A C10 C10 C C1 0 13.852 -60.718 22.936 +I2A C11 C11 C CR5 0 14.080 -59.482 23.551 +I2A C12 C12 C CT 0 14.054 -59.227 25.061 +I2A C46 C46 C CH2 0 11.789 -49.842 22.515 +I2A C47 C47 C CH1 0 10.315 -49.973 22.880 +I2A C13 C13 C CH1 0 14.036 -57.669 25.044 +I2A C48 C48 C CH3 0 9.644 -48.684 23.303 +I2A C49 C49 C CH1 0 9.620 -56.475 21.756 +I2A C50 C50 C CH1 0 9.555 -55.091 21.120 +I2A C14 C14 C CR5 0 14.732 -57.357 23.709 +I2A C15 C15 C C 0 15.415 -56.174 23.332 +I2A C53 C53 C CH2 0 8.823 -54.859 24.785 +I2A C16 C16 C CR5 0 15.463 -55.673 21.972 +I2A C17 C17 C CT 0 15.766 -54.259 21.389 +I2A C54 C54 C CR15 0 11.938 -57.453 21.572 +I2A C55 C55 C CR16 0 11.879 -59.803 18.954 +I2A C56 C56 C CR6 0 10.804 -60.161 18.161 +I2A C57 C57 C CR6 0 9.531 -59.547 18.369 +I2A C18 C18 C CH1 0 15.206 -54.457 19.922 +I2A C60 C60 C CR56 0 11.720 -58.852 19.959 +I2A C61 C61 C CH3 0 11.015 -61.212 17.087 +I2A C19 C19 C CH1 0 15.503 -55.954 19.623 +I2A P P P P 0 8.560 -51.662 21.796 +I2A N01 N01 N NRD5 1 14.987 -58.128 18.995 +I2A N02 N02 N NRD5 1 14.728 -60.285 20.722 +I2A N03 N03 N NRD5 1 14.506 -58.392 22.844 +I2A N04 N04 N NRD5 -1 15.112 -56.474 20.966 +I2A N05 N05 N NH2 0 18.855 -58.009 15.765 +I2A N06 N06 N NH2 0 12.566 -59.066 13.223 +I2A N07 N07 N NH2 0 17.415 -65.257 20.754 +I2A N08 N08 N NH2 0 9.478 -64.008 21.866 +I2A N09 N09 N NH2 0 12.568 -53.991 26.729 +I2A N10 N10 N NH1 0 12.423 -51.118 22.204 +I2A N11 N11 N NH2 0 14.692 -52.562 16.704 +I2A N12 N12 N NR5 0 10.641 -57.352 21.193 +I2A N N N NRD5 1 12.635 -58.316 20.870 +I2A C01 C01 C CT 0 14.908 -56.749 18.434 +I2A C02 C02 C CT 0 15.749 -56.922 17.034 +I2A C03 C03 C CH1 0 15.550 -58.469 16.780 +I2A C04 C04 C CR5 0 15.480 -59.053 18.193 +I2A C05 C05 C C 0 15.928 -60.338 18.615 +I2A C06 C06 C CR5 0 15.339 -61.023 19.728 +I2A C07 C07 C CT 0 15.342 -62.517 20.155 +I2A C08 C08 C CH1 0 14.103 -62.526 21.128 +I2A C09 C09 C CR5 0 14.205 -61.108 21.660 +I2A C21 C21 C CH3 0 15.238 -56.018 15.887 +I2A C22 C22 C CH2 0 17.305 -56.663 17.150 +I2A C23 C23 C C 0 18.202 -56.860 15.930 +I2A C24 C24 C CH2 0 14.362 -59.056 15.952 +I2A C28 C28 C CH3 0 15.076 -63.491 18.979 +I2A C29 C29 C CH2 0 16.679 -62.904 20.900 +I2A C33 C33 C C 0 10.304 -63.479 20.970 +I2A C34 C34 C CH3 0 15.351 -59.772 25.699 +I2A C39 C39 C CH3 0 16.055 -55.376 24.470 +I2A C40 C40 C CH3 0 17.304 -53.989 21.419 +I2A C44 C44 C CH2 0 15.584 -53.430 18.815 +I2A C45 C45 C C 0 14.442 -52.854 17.980 +I2A C51 C51 C CH1 0 9.047 -54.225 22.286 +I2A C52 C52 C CH1 0 9.658 -54.894 23.522 +I2A C58 C58 C CR16 0 9.380 -58.589 19.364 +I2A C59 C59 C CR56 0 10.474 -58.243 20.150 +I2A C C C CH3 0 8.328 -59.904 17.523 +I2A O01 O01 O O -1 16.515 -58.523 21.175 +I2A O02 O02 O O 0 18.355 -55.925 15.135 +I2A O03 O03 O O 0 13.284 -61.149 13.644 +I2A O04 O04 O O 0 16.452 -64.519 22.636 +I2A O05 O05 O O 0 9.906 -63.188 19.823 +I2A O06 O06 O O 0 13.951 -55.379 27.821 +I2A O07 O07 O O 0 13.035 -51.714 24.306 +I2A O08 O08 O O 0 13.336 -52.619 18.484 +I2A O09 O09 O O2 0 9.522 -52.885 22.206 +I2A O10 O10 O O2 0 9.628 -50.490 21.707 +I2A O11 O11 O OP -1 7.589 -51.414 22.901 +I2A O12 O12 O O 0 8.020 -51.887 20.424 +I2A O13 O13 O O2 0 9.883 -56.271 23.146 +I2A O14 O14 O OH1 0 10.808 -54.665 20.616 +I2A O O O OH1 0 7.637 -55.632 24.686 +I2A H1 H1 H H 0 12.999 -56.388 19.181 +I2A H2 H2 H H 0 12.970 -57.135 17.795 +I2A H3 H3 H H 0 13.281 -55.580 17.862 +I2A H4 H4 H H 0 14.933 -58.564 14.031 +I2A H5 H5 H H 0 15.361 -60.018 14.423 +I2A H6 H6 H H 0 17.705 -60.363 17.560 +I2A H7 H7 H H 0 16.634 -61.369 16.969 +I2A H8 H8 H H 0 17.431 -61.731 18.285 +I2A H9 H9 H H 0 12.456 -62.490 19.784 +I2A H10 H10 H H 0 11.919 -63.506 22.287 +I2A H11 H11 H H 0 12.985 -60.883 25.778 +I2A H12 H12 H H 0 12.034 -59.721 25.260 +I2A H13 H13 H H 0 12.761 -59.577 26.669 +I2A H14 H14 H H 0 12.000 -57.352 24.689 +I2A H15 H15 H H 0 12.842 -56.021 24.579 +I2A H16 H16 H H 0 12.338 -57.145 27.125 +I2A H17 H17 H H 0 11.300 -56.186 26.458 +I2A H18 H18 H H 0 15.074 -52.290 21.510 +I2A H19 H19 H H 0 15.569 -52.826 22.895 +I2A H20 H20 H H 0 13.559 -53.909 23.270 +I2A H21 H21 H H 0 13.050 -53.567 21.835 +I2A H22 H22 H H 0 13.406 -61.375 23.443 +I2A H25 H25 H H 0 11.872 -49.251 21.730 +I2A H26 H26 H H 0 12.272 -49.421 23.265 +I2A H27 H27 H H 0 10.259 -50.631 23.623 +I2A H28 H28 H H 0 14.629 -57.344 25.771 +I2A H29 H29 H H 0 10.092 -48.325 24.088 +I2A H30 H30 H H 0 8.712 -48.860 23.516 +I2A H31 H31 H H 0 9.693 -48.037 22.578 +I2A H32 H32 H H 0 8.733 -56.914 21.666 +I2A H33 H33 H H 0 8.874 -55.087 20.400 +I2A H36 H36 H H 0 8.587 -53.931 24.995 +I2A H37 H37 H H 0 9.362 -55.195 25.529 +I2A H39 H39 H H 0 12.292 -56.924 22.255 +I2A H40 H40 H H 0 12.718 -60.211 18.819 +I2A H41 H41 H H 0 14.215 -54.428 19.997 +I2A H42 H42 H H 0 11.923 -61.558 17.129 +I2A H43 H43 H H 0 10.869 -60.821 16.209 +I2A H44 H44 H H 0 10.398 -61.952 17.221 +I2A H45 H45 H H 0 16.477 -56.037 19.547 +I2A H46 H46 H H 0 19.401 -58.113 15.072 +I2A H47 H47 H H 0 18.758 -58.673 16.346 +I2A H48 H48 H H 0 11.854 -59.375 12.792 +I2A H49 H49 H H 0 12.677 -58.186 13.297 +I2A H50 H50 H H 0 17.513 -66.072 21.091 +I2A H51 H51 H H 0 17.700 -65.088 19.929 +I2A H52 H52 H H 0 8.635 -64.152 21.638 +I2A H53 H53 H H 0 9.748 -64.219 22.683 +I2A H54 H54 H H 0 12.993 -53.280 27.049 +I2A H55 H55 H H 0 11.872 -53.869 26.188 +I2A H56 H56 H H 0 12.440 -51.362 21.361 +I2A H57 H57 H H 0 14.056 -52.204 16.199 +I2A H58 H58 H H 0 15.493 -52.714 16.349 +I2A H59 H59 H H 0 16.375 -58.802 16.368 +I2A H63 H63 H H 0 14.292 -63.158 21.865 +I2A H65 H65 H H 0 15.676 -56.259 15.051 +I2A H66 H66 H H 0 15.434 -55.087 16.093 +I2A H67 H67 H H 0 14.279 -56.121 15.770 +I2A H68 H68 H H 0 17.436 -55.727 17.443 +I2A H69 H69 H H 0 17.663 -57.235 17.875 +I2A H70 H70 H H 0 14.066 -59.892 16.383 +I2A H71 H71 H H 0 13.605 -58.434 15.991 +I2A H72 H72 H H 0 14.773 -64.356 19.322 +I2A H73 H73 H H 0 15.896 -63.631 18.470 +I2A H74 H74 H H 0 14.395 -63.117 18.386 +I2A H75 H75 H H 0 16.808 -62.272 21.624 +I2A H76 H76 H H 0 17.413 -62.765 20.284 +I2A H77 H77 H H 0 15.384 -59.528 26.646 +I2A H78 H78 H H 0 16.128 -59.394 25.242 +I2A H79 H79 H H 0 15.377 -60.746 25.615 +I2A H80 H80 H H 0 16.699 -54.745 24.124 +I2A H81 H81 H H 0 16.507 -55.983 25.078 +I2A H82 H82 H H 0 15.365 -54.893 24.953 +I2A H83 H83 H H 0 17.512 -53.163 20.945 +I2A H84 H84 H H 0 17.783 -54.727 20.999 +I2A H85 H85 H H 0 17.610 -53.902 22.335 +I2A H86 H86 H H 0 16.041 -52.677 19.227 +I2A H87 H87 H H 0 16.225 -53.849 18.210 +I2A H88 H88 H H 0 8.060 -54.244 22.310 +I2A H89 H89 H H 0 10.534 -54.472 23.713 +I2A H90 H90 H H 0 8.531 -58.177 19.502 +I2A H91 H91 H H 0 7.568 -59.349 17.769 +I2A H92 H92 H H 0 8.093 -60.837 17.663 +I2A H93 H93 H H 0 8.528 -59.755 16.583 +I2A H98 H98 H H 0 16.691 -59.103 21.794 +I2A H96 H96 H H 0 10.720 -53.962 20.162 +I2A H97 H97 H H 0 7.211 -55.577 25.415 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +I2A C20 C(C[5]C[5]2N[5])(H)3 +I2A C25 C(CC[5]HH)(CNO)(H)2 +I2A C26 C(CCHH)(NHH)(O) +I2A C27 C(CC[5]2)(H)3 +I2A C30 C(CC[5]HH)(NHH)(O) +I2A C31 C(C[5]C[5]2H)(CCH)(H) +I2A C32 C(CC[5]H)(CNO)(H) +I2A C35 C(C[5]C[5]2C)(H)3 +I2A C36 C(C[5]C[5]2H)(CCHH)(H)2 +I2A C37 C(CC[5]HH)(CNO)(H)2 +I2A C38 C(CCHH)(NHH)(O) +I2A C41 C(C[5]C[5]2C)(CCHH)(H)2 +I2A C42 C(CC[5]HH)(CNO)(H)2 +I2A C43 C(CCHH)(NCH)(O) +I2A C10 C(C[5]C[5]N[5])2(H) +I2A C11 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>,1|H<1>} +I2A C12 C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)2{1|C<3>} +I2A C46 C(CCHO)(NCH)(H)2 +I2A C47 C(CHHN)(CH3)(OP)(H) +I2A C13 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +I2A C48 C(CCHO)(H)3 +I2A C49 C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>,3|H<1>} +I2A C50 C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +I2A C14 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){1|C<3>,2|C<4>} +I2A C15 C(C[5]C[5]N[5])2(CH3) +I2A C53 C(C[5]C[5]O[5]H)(OH)(H)2 +I2A C16 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){2|C<4>,2|H<1>} +I2A C17 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<4>,1|H<1>} +I2A C54 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>} +I2A C55 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|C<4>,1|N<3>,2|C<3>} +I2A C56 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(CH3){1|C<3>,1|H<1>,1|N<2>} +I2A C57 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(CH3){1|C<3>,1|H<1>,1|N<3>} +I2A C18 C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H){1|C<3>,1|N<2>,2|C<4>} +I2A C60 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,2|C<4>,2|H<1>} +I2A C61 C(C[6a]C[6a]2)(H)3 +I2A C19 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(N[5]C[5])(H){2|C<3>,5|C<4>} +I2A P P(OC[5])(OC)(O)2 +I2A N01 N[5](C[5]C[5]2C)(C[5]C[5]C){1|N<2>,2|H<1>,4|C<4>} +I2A N02 N[5](C[5]C[5]C)2{1|C<3>,1|H<1>,2|C<4>} +I2A N03 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +I2A N04 N[5](C[5]C[5]2H)(C[5]C[5]C){1|H<1>,1|N<2>,5|C<4>} +I2A N05 N(CCO)(H)2 +I2A N06 N(CCO)(H)2 +I2A N07 N(CCO)(H)2 +I2A N08 N(CCO)(H)2 +I2A N09 N(CCO)(H)2 +I2A N10 N(CCHH)(CCO)(H) +I2A N11 N(CCO)(H)2 +I2A N12 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|O<2>,2|C<3>,2|C<4>,2|H<1>} +I2A N N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>} +I2A C01 C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5])(CH3){2|C<3>,2|H<1>,3|C<4>} +I2A C02 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +I2A C03 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){2|C<4>} +I2A C04 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){4|C<4>} +I2A C05 C(C[5]C[5]N[5])2(CH3) +I2A C06 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){1|H<1>,2|C<3>} +I2A C07 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +I2A C08 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCH)(H){1|C<3>} +I2A C09 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]H){1|C<3>,2|C<4>} +I2A C21 C(C[5]C[5]2C)(H)3 +I2A C22 C(C[5]C[5]2C)(CNO)(H)2 +I2A C23 C(CC[5]HH)(NHH)(O) +I2A C24 C(C[5]C[5]2H)(CCHH)(H)2 +I2A C28 C(C[5]C[5]2C)(H)3 +I2A C29 C(C[5]C[5]2C)(CNO)(H)2 +I2A C33 C(CCH)(NHH)(O) +I2A C34 C(C[5]C[5]2C)(H)3 +I2A C39 C(CC[5]2)(H)3 +I2A C40 C(C[5]C[5]2C)(H)3 +I2A C44 C(C[5]C[5]2H)(CNO)(H)2 +I2A C45 C(CC[5]HH)(NHH)(O) +I2A C51 C[5](C[5]C[5]HO)(C[5]O[5]CH)(OP)(H){1|H<1>,1|N<3>} +I2A C52 C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +I2A C58 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|C<4>} +I2A C59 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]H){1|C<3>,1|O<2>,2|C<4>,3|H<1>} +I2A C C(C[6a]C[6a]2)(H)3 +I2A O01 O(H) +I2A O02 O(CCN) +I2A O03 O(CCN) +I2A O04 O(CCN) +I2A O05 O(CCN) +I2A O06 O(CCN) +I2A O07 O(CCN) +I2A O08 O(CCN) +I2A O09 O(C[5]C[5]2H)(PO3) +I2A O10 O(CCCH)(PO3) +I2A O11 O(PO3) +I2A O12 O(PO3) +I2A O13 O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +I2A O14 O(C[5]C[5]2H)(H) +I2A O O(CC[5]HH)(H) +I2A H1 H(CC[5]HH) +I2A H2 H(CC[5]HH) +I2A H3 H(CC[5]HH) +I2A H4 H(CCCH) +I2A H5 H(CCCH) +I2A H6 H(CCHH) +I2A H7 H(CCHH) +I2A H8 H(CCHH) +I2A H9 H(CC[5]C) +I2A H10 H(CCC) +I2A H11 H(CC[5]HH) +I2A H12 H(CC[5]HH) +I2A H13 H(CC[5]HH) +I2A H14 H(CC[5]CH) +I2A H15 H(CC[5]CH) +I2A H16 H(CCCH) +I2A H17 H(CCCH) +I2A H18 H(CC[5]CH) +I2A H19 H(CC[5]CH) +I2A H20 H(CCCH) +I2A H21 H(CCCH) +I2A H22 H(CC[5]2) +I2A H25 H(CCHN) +I2A H26 H(CCHN) +I2A H27 H(CCCO) +I2A H28 H(C[5]C[5]2C) +I2A H29 H(CCHH) +I2A H30 H(CCHH) +I2A H31 H(CCHH) +I2A H32 H(C[5]N[5a]C[5]O[5]) +I2A H33 H(C[5]C[5]2O) +I2A H36 H(CC[5]HO) +I2A H37 H(CC[5]HO) +I2A H39 H(C[5a]N[5a]2) +I2A H40 H(C[6a]C[5a,6a]C[6a]) +I2A H41 H(C[5]C[5]2C) +I2A H42 H(CC[6a]HH) +I2A H43 H(CC[6a]HH) +I2A H44 H(CC[6a]HH) +I2A H45 H(C[5]C[5]2N[5]) +I2A H46 H(NCH) +I2A H47 H(NCH) +I2A H48 H(NCH) +I2A H49 H(NCH) +I2A H50 H(NCH) +I2A H51 H(NCH) +I2A H52 H(NCH) +I2A H53 H(NCH) +I2A H54 H(NCH) +I2A H55 H(NCH) +I2A H56 H(NCC) +I2A H57 H(NCH) +I2A H58 H(NCH) +I2A H59 H(C[5]C[5]2C) +I2A H63 H(C[5]C[5]2C) +I2A H65 H(CC[5]HH) +I2A H66 H(CC[5]HH) +I2A H67 H(CC[5]HH) +I2A H68 H(CC[5]CH) +I2A H69 H(CC[5]CH) +I2A H70 H(CC[5]CH) +I2A H71 H(CC[5]CH) +I2A H72 H(CC[5]HH) +I2A H73 H(CC[5]HH) +I2A H74 H(CC[5]HH) +I2A H75 H(CC[5]CH) +I2A H76 H(CC[5]CH) +I2A H77 H(CC[5]HH) +I2A H78 H(CC[5]HH) +I2A H79 H(CC[5]HH) +I2A H80 H(CCHH) +I2A H81 H(CCHH) +I2A H82 H(CCHH) +I2A H83 H(CC[5]HH) +I2A H84 H(CC[5]HH) +I2A H85 H(CC[5]HH) +I2A H86 H(CC[5]CH) +I2A H87 H(CC[5]CH) +I2A H88 H(C[5]C[5]2O) +I2A H89 H(C[5]C[5]O[5]C) +I2A H90 H(C[6a]C[5a,6a]C[6a]) +I2A H91 H(CC[6a]HH) +I2A H92 H(CC[6a]HH) +I2A H93 H(CC[6a]HH) +I2A H98 H(O) +I2A H96 H(OC[5]) +I2A H97 H(OC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +I2A N01 CO SINGLE n 1.95 0.03 1.95 0.03 +I2A N02 CO SINGLE n 1.95 0.03 1.95 0.03 +I2A N CO SINGLE n 1.94 0.03 1.94 0.03 +I2A CO N04 SINGLE n 1.95 0.03 1.95 0.03 +I2A CO O01 SINGLE n 1.9 0.02 1.9 0.02 +I2A CO N03 SINGLE n 1.95 0.03 1.95 0.03 +I2A C26 N06 SINGLE n 1.325 0.0100 1.325 0.0100 +I2A C26 O03 DOUBLE n 1.236 0.0100 1.236 0.0100 +I2A C25 C26 SINGLE n 1.515 0.0100 1.515 0.0100 +I2A C25 C24 SINGLE n 1.533 0.0100 1.533 0.0100 +I2A C23 O02 DOUBLE n 1.236 0.0100 1.236 0.0100 +I2A C03 C24 SINGLE n 1.550 0.0100 1.550 0.0100 +I2A C02 C21 SINGLE n 1.530 0.0100 1.530 0.0100 +I2A N05 C23 SINGLE n 1.329 0.0100 1.329 0.0100 +I2A C22 C23 SINGLE n 1.514 0.0112 1.514 0.0112 +I2A N11 C45 SINGLE n 1.329 0.0100 1.329 0.0100 +I2A C02 C03 SINGLE n 1.563 0.0100 1.563 0.0100 +I2A C03 C04 SINGLE n 1.518 0.0114 1.518 0.0114 +I2A C02 C22 SINGLE n 1.558 0.0100 1.558 0.0100 +I2A C01 C02 SINGLE n 1.560 0.0175 1.560 0.0175 +I2A C56 C61 SINGLE n 1.510 0.0115 1.510 0.0115 +I2A C27 C05 SINGLE n 1.518 0.0100 1.518 0.0100 +I2A C57 C SINGLE n 1.505 0.0114 1.505 0.0114 +I2A C45 O08 DOUBLE n 1.236 0.0100 1.236 0.0100 +I2A C44 C45 SINGLE n 1.520 0.0100 1.520 0.0100 +I2A C04 C05 SINGLE n 1.347 0.0200 1.347 0.0200 +I2A N01 C04 DOUBLE n 1.294 0.0168 1.294 0.0168 +I2A C56 C57 DOUBLE y 1.415 0.0124 1.415 0.0124 +I2A C55 C56 SINGLE y 1.380 0.0100 1.380 0.0100 +I2A C20 C01 SINGLE n 1.517 0.0100 1.517 0.0100 +I2A C05 C06 DOUBLE n 1.347 0.0200 1.347 0.0200 +I2A N01 C01 SINGLE n 1.482 0.0104 1.482 0.0104 +I2A C19 C01 SINGLE n 1.525 0.0100 1.525 0.0100 +I2A C57 C58 SINGLE y 1.387 0.0100 1.387 0.0100 +I2A C18 C44 SINGLE n 1.540 0.0100 1.540 0.0100 +I2A C55 C60 DOUBLE y 1.395 0.0100 1.395 0.0100 +I2A C07 C28 SINGLE n 1.524 0.0145 1.524 0.0145 +I2A C58 C59 DOUBLE y 1.391 0.0100 1.391 0.0100 +I2A C06 C07 SINGLE n 1.524 0.0126 1.524 0.0126 +I2A N02 C06 SINGLE n 1.357 0.0200 1.357 0.0200 +I2A C18 C19 SINGLE n 1.533 0.0142 1.533 0.0142 +I2A C19 N04 SINGLE n 1.473 0.0164 1.473 0.0164 +I2A C17 C18 SINGLE n 1.562 0.0100 1.562 0.0100 +I2A C60 C59 SINGLE y 1.403 0.0100 1.403 0.0100 +I2A C60 N SINGLE y 1.395 0.0100 1.395 0.0100 +I2A C07 C29 SINGLE n 1.549 0.0151 1.549 0.0151 +I2A C07 C08 SINGLE n 1.563 0.0100 1.563 0.0100 +I2A N12 C59 SINGLE y 1.380 0.0127 1.380 0.0127 +I2A C33 O05 DOUBLE n 1.247 0.0103 1.247 0.0103 +I2A P O12 DOUBLE n 1.491 0.0100 1.491 0.0100 +I2A C50 O14 SINGLE n 1.412 0.0100 1.412 0.0100 +I2A C31 C08 SINGLE n 1.502 0.0100 1.502 0.0100 +I2A C31 C32 DOUBLE n 1.319 0.0100 1.319 0.0100 +I2A N02 C09 DOUBLE n 1.357 0.0200 1.357 0.0200 +I2A C54 N DOUBLE y 1.311 0.0100 1.311 0.0100 +I2A C30 C29 SINGLE n 1.516 0.0100 1.516 0.0100 +I2A C16 N04 SINGLE n 1.294 0.0168 1.294 0.0168 +I2A C08 C09 SINGLE n 1.519 0.0136 1.519 0.0136 +I2A C30 N07 SINGLE n 1.329 0.0100 1.329 0.0100 +I2A C49 C50 SINGLE n 1.519 0.0100 1.519 0.0100 +I2A C50 C51 SINGLE n 1.531 0.0118 1.531 0.0118 +I2A C54 N12 SINGLE y 1.352 0.0114 1.352 0.0114 +I2A C49 N12 SINGLE n 1.452 0.0111 1.452 0.0111 +I2A C32 C33 SINGLE n 1.471 0.0184 1.471 0.0184 +I2A N08 C33 SINGLE n 1.325 0.0100 1.325 0.0100 +I2A C17 C40 SINGLE n 1.543 0.0100 1.543 0.0100 +I2A C16 C17 SINGLE n 1.524 0.0126 1.524 0.0126 +I2A C41 C17 SINGLE n 1.543 0.0100 1.543 0.0100 +I2A C10 C09 SINGLE n 1.369 0.0200 1.369 0.0200 +I2A C30 O04 DOUBLE n 1.236 0.0100 1.236 0.0100 +I2A P O10 SINGLE n 1.584 0.0100 1.584 0.0100 +I2A C47 O10 SINGLE n 1.452 0.0100 1.452 0.0100 +I2A P O09 SINGLE n 1.607 0.0100 1.607 0.0100 +I2A P O11 SINGLE n 1.491 0.0100 1.491 0.0100 +I2A C49 O13 SINGLE n 1.428 0.0100 1.428 0.0100 +I2A C15 C16 DOUBLE n 1.347 0.0200 1.347 0.0200 +I2A C41 C42 SINGLE n 1.533 0.0100 1.533 0.0100 +I2A C46 N10 SINGLE n 1.455 0.0100 1.455 0.0100 +I2A C43 N10 SINGLE n 1.338 0.0100 1.338 0.0100 +I2A C42 C43 SINGLE n 1.510 0.0100 1.510 0.0100 +I2A C51 O09 SINGLE n 1.421 0.0119 1.421 0.0119 +I2A C51 C52 SINGLE n 1.527 0.0114 1.527 0.0114 +I2A C46 C47 SINGLE n 1.514 0.0173 1.514 0.0173 +I2A C43 O07 DOUBLE n 1.234 0.0183 1.234 0.0183 +I2A C11 N03 SINGLE n 1.357 0.0200 1.357 0.0200 +I2A C14 N03 DOUBLE n 1.357 0.0200 1.357 0.0200 +I2A C47 C48 SINGLE n 1.511 0.0100 1.511 0.0100 +I2A C10 C11 DOUBLE n 1.369 0.0200 1.369 0.0200 +I2A C52 O13 SINGLE n 1.444 0.0100 1.444 0.0100 +I2A C14 C15 SINGLE n 1.347 0.0200 1.347 0.0200 +I2A C15 C39 SINGLE n 1.518 0.0100 1.518 0.0100 +I2A C53 C52 SINGLE n 1.511 0.0100 1.511 0.0100 +I2A C11 C12 SINGLE n 1.524 0.0126 1.524 0.0126 +I2A C13 C14 SINGLE n 1.518 0.0114 1.518 0.0114 +I2A C53 O SINGLE n 1.418 0.0110 1.418 0.0110 +I2A C12 C13 SINGLE n 1.546 0.0100 1.546 0.0100 +I2A C36 C13 SINGLE n 1.544 0.0100 1.544 0.0100 +I2A C12 C34 SINGLE n 1.536 0.0103 1.536 0.0103 +I2A C35 C12 SINGLE n 1.536 0.0103 1.536 0.0103 +I2A C36 C37 SINGLE n 1.533 0.0100 1.533 0.0100 +I2A C37 C38 SINGLE n 1.515 0.0100 1.515 0.0100 +I2A C38 N09 SINGLE n 1.325 0.0100 1.325 0.0100 +I2A C38 O06 DOUBLE n 1.236 0.0100 1.236 0.0100 +I2A C20 H1 SINGLE n 1.092 0.0100 0.976 0.0200 +I2A C20 H2 SINGLE n 1.092 0.0100 0.976 0.0200 +I2A C20 H3 SINGLE n 1.092 0.0100 0.976 0.0200 +I2A C25 H4 SINGLE n 1.092 0.0100 0.968 0.0146 +I2A C25 H5 SINGLE n 1.092 0.0100 0.968 0.0146 +I2A C27 H6 SINGLE n 1.092 0.0100 0.970 0.0100 +I2A C27 H7 SINGLE n 1.092 0.0100 0.970 0.0100 +I2A C27 H8 SINGLE n 1.092 0.0100 0.970 0.0100 +I2A C31 H9 SINGLE n 1.085 0.0150 0.947 0.0179 +I2A C32 H10 SINGLE n 1.085 0.0150 0.944 0.0160 +I2A C35 H11 SINGLE n 1.092 0.0100 0.976 0.0200 +I2A C35 H12 SINGLE n 1.092 0.0100 0.976 0.0200 +I2A C35 H13 SINGLE n 1.092 0.0100 0.976 0.0200 +I2A C36 H14 SINGLE n 1.092 0.0100 0.985 0.0191 +I2A C36 H15 SINGLE n 1.092 0.0100 0.985 0.0191 +I2A C37 H16 SINGLE n 1.092 0.0100 0.968 0.0146 +I2A C37 H17 SINGLE n 1.092 0.0100 0.968 0.0146 +I2A C41 H18 SINGLE n 1.092 0.0100 0.978 0.0105 +I2A C41 H19 SINGLE n 1.092 0.0100 0.978 0.0105 +I2A C42 H20 SINGLE n 1.092 0.0100 0.968 0.0146 +I2A C42 H21 SINGLE n 1.092 0.0100 0.968 0.0146 +I2A C10 H22 SINGLE n 1.085 0.0150 0.943 0.0200 +I2A C46 H25 SINGLE n 1.092 0.0100 0.986 0.0113 +I2A C46 H26 SINGLE n 1.092 0.0100 0.986 0.0113 +I2A C47 H27 SINGLE n 1.092 0.0100 0.994 0.0133 +I2A C13 H28 SINGLE n 1.092 0.0100 0.993 0.0100 +I2A C48 H29 SINGLE n 1.092 0.0100 0.972 0.0156 +I2A C48 H30 SINGLE n 1.092 0.0100 0.972 0.0156 +I2A C48 H31 SINGLE n 1.092 0.0100 0.972 0.0156 +I2A C49 H32 SINGLE n 1.092 0.0100 0.994 0.0114 +I2A C50 H33 SINGLE n 1.092 0.0100 0.991 0.0200 +I2A C53 H36 SINGLE n 1.092 0.0100 0.979 0.0200 +I2A C53 H37 SINGLE n 1.092 0.0100 0.979 0.0200 +I2A C54 H39 SINGLE n 1.085 0.0150 0.939 0.0149 +I2A C55 H40 SINGLE n 1.085 0.0150 0.944 0.0158 +I2A C18 H41 SINGLE n 1.092 0.0100 0.995 0.0100 +I2A C61 H42 SINGLE n 1.092 0.0100 0.972 0.0144 +I2A C61 H43 SINGLE n 1.092 0.0100 0.972 0.0144 +I2A C61 H44 SINGLE n 1.092 0.0100 0.972 0.0144 +I2A C19 H45 SINGLE n 1.092 0.0100 0.988 0.0162 +I2A N05 H46 SINGLE n 1.013 0.0120 0.887 0.0200 +I2A N05 H47 SINGLE n 1.013 0.0120 0.887 0.0200 +I2A N06 H48 SINGLE n 1.013 0.0120 0.887 0.0200 +I2A N06 H49 SINGLE n 1.013 0.0120 0.887 0.0200 +I2A N07 H50 SINGLE n 1.013 0.0120 0.887 0.0200 +I2A N07 H51 SINGLE n 1.013 0.0120 0.887 0.0200 +I2A N08 H52 SINGLE n 1.013 0.0120 0.884 0.0200 +I2A N08 H53 SINGLE n 1.013 0.0120 0.884 0.0200 +I2A N09 H54 SINGLE n 1.013 0.0120 0.887 0.0200 +I2A N09 H55 SINGLE n 1.013 0.0120 0.887 0.0200 +I2A N10 H56 SINGLE n 1.013 0.0120 0.874 0.0200 +I2A N11 H57 SINGLE n 1.013 0.0120 0.887 0.0200 +I2A N11 H58 SINGLE n 1.013 0.0120 0.887 0.0200 +I2A C03 H59 SINGLE n 1.092 0.0100 0.985 0.0144 +I2A C08 H63 SINGLE n 1.092 0.0100 0.990 0.0200 +I2A C21 H65 SINGLE n 1.092 0.0100 0.974 0.0132 +I2A C21 H66 SINGLE n 1.092 0.0100 0.974 0.0132 +I2A C21 H67 SINGLE n 1.092 0.0100 0.974 0.0132 +I2A C22 H68 SINGLE n 1.092 0.0100 0.990 0.0100 +I2A C22 H69 SINGLE n 1.092 0.0100 0.990 0.0100 +I2A C24 H70 SINGLE n 1.092 0.0100 0.985 0.0191 +I2A C24 H71 SINGLE n 1.092 0.0100 0.985 0.0191 +I2A C28 H72 SINGLE n 1.092 0.0100 0.976 0.0200 +I2A C28 H73 SINGLE n 1.092 0.0100 0.976 0.0200 +I2A C28 H74 SINGLE n 1.092 0.0100 0.976 0.0200 +I2A C29 H75 SINGLE n 1.092 0.0100 0.970 0.0132 +I2A C29 H76 SINGLE n 1.092 0.0100 0.970 0.0132 +I2A C34 H77 SINGLE n 1.092 0.0100 0.976 0.0200 +I2A C34 H78 SINGLE n 1.092 0.0100 0.976 0.0200 +I2A C34 H79 SINGLE n 1.092 0.0100 0.976 0.0200 +I2A C39 H80 SINGLE n 1.092 0.0100 0.970 0.0100 +I2A C39 H81 SINGLE n 1.092 0.0100 0.970 0.0100 +I2A C39 H82 SINGLE n 1.092 0.0100 0.970 0.0100 +I2A C40 H83 SINGLE n 1.092 0.0100 0.976 0.0200 +I2A C40 H84 SINGLE n 1.092 0.0100 0.976 0.0200 +I2A C40 H85 SINGLE n 1.092 0.0100 0.976 0.0200 +I2A C44 H86 SINGLE n 1.092 0.0100 0.975 0.0153 +I2A C44 H87 SINGLE n 1.092 0.0100 0.975 0.0153 +I2A C51 H88 SINGLE n 1.092 0.0100 0.986 0.0150 +I2A C52 H89 SINGLE n 1.092 0.0100 0.990 0.0200 +I2A C58 H90 SINGLE n 1.085 0.0150 0.954 0.0153 +I2A C H91 SINGLE n 1.092 0.0100 0.972 0.0144 +I2A C H92 SINGLE n 1.092 0.0100 0.972 0.0144 +I2A C H93 SINGLE n 1.092 0.0100 0.972 0.0144 +I2A O01 H98 SINGLE n 0.972 0.0180 0.866 0.0200 +I2A O14 H96 SINGLE n 0.972 0.0180 0.839 0.0200 +I2A O H97 SINGLE n 0.972 0.0180 0.846 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +I2A CO N01 C04 125.9360 5.0 +I2A CO N01 C01 125.9360 5.0 +I2A CO N02 C06 125.6290 5.0 +I2A CO N02 C09 125.6290 5.0 +I2A CO N C60 127.3705 5.0 +I2A CO N C54 127.3705 5.0 +I2A CO N04 C19 125.9360 5.0 +I2A CO N04 C16 125.9360 5.0 +I2A CO O01 H98 109.47 5.0 +I2A CO N03 C11 125.6290 5.0 +I2A CO N03 C14 125.6290 5.0 +I2A C01 C20 H1 109.484 1.50 +I2A C01 C20 H2 109.484 1.50 +I2A C01 C20 H3 109.484 1.50 +I2A H1 C20 H2 109.496 2.13 +I2A H1 C20 H3 109.496 2.13 +I2A H2 C20 H3 109.496 2.13 +I2A C26 C25 C24 113.468 3.00 +I2A C26 C25 H4 108.867 1.50 +I2A C26 C25 H5 108.867 1.50 +I2A C24 C25 H4 108.869 1.50 +I2A C24 C25 H5 108.869 1.50 +I2A H4 C25 H5 107.930 1.50 +I2A N06 C26 O03 122.528 1.50 +I2A N06 C26 C25 117.063 2.62 +I2A O03 C26 C25 120.408 1.50 +I2A C05 C27 H6 109.470 1.50 +I2A C05 C27 H7 109.470 1.50 +I2A C05 C27 H8 109.470 1.50 +I2A H6 C27 H7 109.470 1.50 +I2A H6 C27 H8 109.470 1.50 +I2A H7 C27 H8 109.470 1.50 +I2A C29 C30 N07 116.762 3.00 +I2A C29 C30 O04 121.175 2.80 +I2A N07 C30 O04 122.063 1.50 +I2A C08 C31 C32 122.924 3.00 +I2A C08 C31 H9 118.727 3.00 +I2A C32 C31 H9 118.349 2.71 +I2A C31 C32 C33 125.131 3.00 +I2A C31 C32 H10 117.414 3.00 +I2A C33 C32 H10 117.455 3.00 +I2A C12 C35 H11 109.464 1.50 +I2A C12 C35 H12 109.464 1.50 +I2A C12 C35 H13 109.464 1.50 +I2A H11 C35 H12 109.332 1.58 +I2A H11 C35 H13 109.332 1.58 +I2A H12 C35 H13 109.332 1.58 +I2A C13 C36 C37 114.209 3.00 +I2A C13 C36 H14 108.813 1.50 +I2A C13 C36 H15 108.813 1.50 +I2A C37 C36 H14 108.703 1.50 +I2A C37 C36 H15 108.703 1.50 +I2A H14 C36 H15 107.711 1.50 +I2A C36 C37 C38 113.468 3.00 +I2A C36 C37 H16 108.869 1.50 +I2A C36 C37 H17 108.869 1.50 +I2A C38 C37 H16 108.867 1.50 +I2A C38 C37 H17 108.867 1.50 +I2A H16 C37 H17 107.930 1.50 +I2A C37 C38 N09 117.063 2.62 +I2A C37 C38 O06 120.408 1.50 +I2A N09 C38 O06 122.527 1.50 +I2A C17 C41 C42 115.629 1.50 +I2A C17 C41 H18 108.531 1.50 +I2A C17 C41 H19 108.531 1.50 +I2A C42 C41 H18 108.376 1.50 +I2A C42 C41 H19 108.376 1.50 +I2A H18 C41 H19 107.571 1.50 +I2A C41 C42 C43 113.194 3.00 +I2A C41 C42 H20 109.494 1.50 +I2A C41 C42 H21 109.494 1.50 +I2A C43 C42 H20 109.407 1.50 +I2A C43 C42 H21 109.407 1.50 +I2A H20 C42 H21 107.930 1.50 +I2A N10 C43 C42 116.443 2.17 +I2A N10 C43 O07 122.032 1.50 +I2A C42 C43 O07 121.526 2.07 +I2A C09 C10 C11 124.283 3.00 +I2A C09 C10 H22 117.859 2.75 +I2A C11 C10 H22 117.859 2.75 +I2A N03 C11 C10 123.534 3.00 +I2A N03 C11 C12 113.814 1.50 +I2A C10 C11 C12 122.652 2.57 +I2A C11 C12 C13 103.889 3.00 +I2A C11 C12 C34 110.864 1.70 +I2A C11 C12 C35 110.864 1.70 +I2A C13 C12 C34 112.404 3.00 +I2A C13 C12 C35 112.404 3.00 +I2A C34 C12 C35 109.315 1.50 +I2A N10 C46 C47 112.555 3.00 +I2A N10 C46 H25 108.796 1.50 +I2A N10 C46 H26 108.796 1.50 +I2A C47 C46 H25 108.903 1.50 +I2A C47 C46 H26 108.903 1.50 +I2A H25 C46 H26 108.043 1.50 +I2A O10 C47 C46 108.543 3.00 +I2A O10 C47 C48 109.010 1.50 +I2A O10 C47 H27 109.940 1.50 +I2A C46 C47 C48 112.612 3.00 +I2A C46 C47 H27 108.403 3.00 +I2A C48 C47 H27 109.577 1.50 +I2A C14 C13 C12 103.889 3.00 +I2A C14 C13 C36 111.549 3.00 +I2A C14 C13 H28 111.033 3.00 +I2A C12 C13 C36 115.886 3.00 +I2A C12 C13 H28 110.273 1.50 +I2A C36 C13 H28 109.515 1.50 +I2A C47 C48 H29 109.477 1.50 +I2A C47 C48 H30 109.477 1.50 +I2A C47 C48 H31 109.477 1.50 +I2A H29 C48 H30 109.425 1.50 +I2A H29 C48 H31 109.425 1.50 +I2A H30 C48 H31 109.425 1.50 +I2A C50 C49 N12 113.836 2.21 +I2A C50 C49 O13 106.114 1.65 +I2A C50 C49 H32 109.222 1.50 +I2A N12 C49 O13 108.593 1.50 +I2A N12 C49 H32 109.130 1.50 +I2A O13 C49 H32 109.833 2.53 +I2A O14 C50 C49 110.814 3.00 +I2A O14 C50 C51 112.059 3.00 +I2A O14 C50 H33 110.904 1.50 +I2A C49 C50 C51 101.348 1.50 +I2A C49 C50 H33 110.342 1.91 +I2A C51 C50 H33 110.368 2.92 +I2A N03 C14 C15 123.272 1.50 +I2A N03 C14 C13 111.833 1.78 +I2A C15 C14 C13 124.895 3.00 +I2A C16 C15 C14 122.150 3.00 +I2A C16 C15 C39 118.925 1.50 +I2A C14 C15 C39 118.925 1.50 +I2A C52 C53 O 111.425 3.00 +I2A C52 C53 H36 109.295 2.17 +I2A C52 C53 H37 109.295 2.17 +I2A O C53 H36 109.289 1.50 +I2A O C53 H37 109.289 1.50 +I2A H36 C53 H37 108.243 3.00 +I2A N04 C16 C17 112.289 2.95 +I2A N04 C16 C15 123.194 3.00 +I2A C17 C16 C15 124.518 3.00 +I2A C18 C17 C40 111.996 1.50 +I2A C18 C17 C16 103.889 3.00 +I2A C18 C17 C41 110.822 1.50 +I2A C40 C17 C16 110.864 1.70 +I2A C40 C17 C41 109.774 1.50 +I2A C16 C17 C41 111.549 3.00 +I2A N C54 N12 112.636 1.50 +I2A N C54 H39 124.423 1.50 +I2A N12 C54 H39 122.941 3.00 +I2A C56 C55 C60 119.252 1.50 +I2A C56 C55 H40 120.235 1.50 +I2A C60 C55 H40 120.513 1.50 +I2A C61 C56 C57 120.196 1.50 +I2A C61 C56 C55 119.582 1.50 +I2A C57 C56 C55 120.222 1.50 +I2A C C57 C56 120.196 1.50 +I2A C C57 C58 119.582 1.50 +I2A C56 C57 C58 120.222 1.50 +I2A C44 C18 C19 114.226 3.00 +I2A C44 C18 C17 115.816 1.50 +I2A C44 C18 H41 108.011 1.50 +I2A C19 C18 C17 104.595 3.00 +I2A C19 C18 H41 107.700 2.40 +I2A C17 C18 H41 107.985 1.50 +I2A C55 C60 C59 120.181 1.50 +I2A C55 C60 N 130.548 1.50 +I2A C59 C60 N 109.271 3.00 +I2A C56 C61 H42 109.570 1.50 +I2A C56 C61 H43 109.570 1.50 +I2A C56 C61 H44 109.570 1.50 +I2A H42 C61 H43 109.334 1.91 +I2A H42 C61 H44 109.334 1.91 +I2A H43 C61 H44 109.334 1.91 +I2A C01 C19 C18 114.334 3.00 +I2A C01 C19 N04 108.813 3.00 +I2A C01 C19 H45 108.123 1.50 +I2A C18 C19 N04 104.755 3.00 +I2A C18 C19 H45 110.152 2.22 +I2A N04 C19 H45 110.121 1.50 +I2A O12 P O10 108.942 3.00 +I2A O12 P O09 109.493 3.00 +I2A O12 P O11 118.304 1.50 +I2A O10 P O09 99.698 1.50 +I2A O10 P O11 108.942 3.00 +I2A O09 P O11 109.493 3.00 +I2A C04 N01 C01 108.128 3.00 +I2A C06 N02 C09 108.742 1.50 +I2A C11 N03 C14 108.742 1.50 +I2A C19 N04 C16 108.128 3.00 +I2A C23 N05 H46 119.975 1.50 +I2A C23 N05 H47 119.975 1.50 +I2A H46 N05 H47 120.050 3.00 +I2A C26 N06 H48 119.917 2.87 +I2A C26 N06 H49 119.917 2.87 +I2A H48 N06 H49 120.165 3.00 +I2A C30 N07 H50 119.975 1.50 +I2A C30 N07 H51 119.975 1.50 +I2A H50 N07 H51 120.050 3.00 +I2A C33 N08 H52 119.686 3.00 +I2A C33 N08 H53 119.686 3.00 +I2A H52 N08 H53 120.628 3.00 +I2A C38 N09 H54 119.917 2.87 +I2A C38 N09 H55 119.917 2.87 +I2A H54 N09 H55 120.165 3.00 +I2A C46 N10 C43 123.276 3.00 +I2A C46 N10 H56 118.699 1.50 +I2A C43 N10 H56 118.025 3.00 +I2A C45 N11 H57 119.975 1.50 +I2A C45 N11 H58 119.975 1.50 +I2A H57 N11 H58 120.050 3.00 +I2A C59 N12 C54 106.414 1.50 +I2A C59 N12 C49 126.742 3.00 +I2A C54 N12 C49 126.845 3.00 +I2A C60 N C54 105.259 1.50 +I2A C02 C01 C20 113.530 3.00 +I2A C02 C01 N01 104.755 3.00 +I2A C02 C01 C19 114.334 3.00 +I2A C20 C01 N01 110.055 3.00 +I2A C20 C01 C19 111.229 3.00 +I2A N01 C01 C19 108.813 3.00 +I2A C21 C02 C03 114.132 1.50 +I2A C21 C02 C22 110.191 1.50 +I2A C21 C02 C01 113.530 3.00 +I2A C03 C02 C22 107.144 1.50 +I2A C03 C02 C01 104.595 3.00 +I2A C22 C02 C01 113.530 3.00 +I2A C24 C03 C02 118.950 1.50 +I2A C24 C03 C04 111.549 3.00 +I2A C24 C03 H59 109.515 1.50 +I2A C02 C03 C04 103.889 3.00 +I2A C02 C03 H59 108.277 1.50 +I2A C04 C03 H59 111.033 3.00 +I2A C03 C04 C05 124.518 3.00 +I2A C03 C04 N01 112.289 2.95 +I2A C05 C04 N01 123.194 3.00 +I2A C27 C05 C04 118.925 1.50 +I2A C27 C05 C06 118.925 1.50 +I2A C04 C05 C06 122.150 3.00 +I2A C05 C06 C07 124.721 3.00 +I2A C05 C06 N02 123.098 1.50 +I2A C07 C06 N02 112.181 1.50 +I2A C28 C07 C06 110.864 1.70 +I2A C28 C07 C29 110.778 1.50 +I2A C28 C07 C08 109.089 1.50 +I2A C06 C07 C29 111.549 3.00 +I2A C06 C07 C08 103.889 3.00 +I2A C29 C07 C08 113.530 3.00 +I2A C07 C08 C31 112.316 3.00 +I2A C07 C08 C09 103.889 3.00 +I2A C07 C08 H63 106.058 3.00 +I2A C31 C08 C09 110.222 2.67 +I2A C31 C08 H63 109.134 1.50 +I2A C09 C08 H63 109.201 1.50 +I2A N02 C09 C08 112.787 2.95 +I2A N02 C09 C10 122.196 3.00 +I2A C08 C09 C10 125.016 3.00 +I2A C02 C21 H65 109.469 1.50 +I2A C02 C21 H66 109.469 1.50 +I2A C02 C21 H67 109.469 1.50 +I2A H65 C21 H66 109.332 1.58 +I2A H65 C21 H67 109.332 1.58 +I2A H66 C21 H67 109.332 1.58 +I2A C23 C22 C02 115.051 1.50 +I2A C23 C22 H68 108.462 1.50 +I2A C23 C22 H69 108.462 1.50 +I2A C02 C22 H68 108.507 1.50 +I2A C02 C22 H69 108.507 1.50 +I2A H68 C22 H69 107.490 1.50 +I2A O02 C23 N05 122.063 1.50 +I2A O02 C23 C22 121.175 2.80 +I2A N05 C23 C22 116.762 3.00 +I2A C25 C24 C03 114.209 3.00 +I2A C25 C24 H70 108.703 1.50 +I2A C25 C24 H71 108.703 1.50 +I2A C03 C24 H70 108.813 1.50 +I2A C03 C24 H71 108.813 1.50 +I2A H70 C24 H71 107.711 1.50 +I2A C07 C28 H72 109.463 1.50 +I2A C07 C28 H73 109.463 1.50 +I2A C07 C28 H74 109.463 1.50 +I2A H72 C28 H73 109.332 1.58 +I2A H72 C28 H74 109.332 1.58 +I2A H73 C28 H74 109.332 1.58 +I2A C07 C29 C30 115.438 2.39 +I2A C07 C29 H75 108.418 1.50 +I2A C07 C29 H76 108.418 1.50 +I2A C30 C29 H75 108.462 1.50 +I2A C30 C29 H76 108.462 1.50 +I2A H75 C29 H76 107.490 1.50 +I2A O05 C33 C32 122.053 3.00 +I2A O05 C33 N08 121.715 1.50 +I2A C32 C33 N08 116.232 1.72 +I2A C12 C34 H77 109.464 1.50 +I2A C12 C34 H78 109.464 1.50 +I2A C12 C34 H79 109.464 1.50 +I2A H77 C34 H78 109.332 1.58 +I2A H77 C34 H79 109.332 1.58 +I2A H78 C34 H79 109.332 1.58 +I2A C15 C39 H80 109.470 1.50 +I2A C15 C39 H81 109.470 1.50 +I2A C15 C39 H82 109.470 1.50 +I2A H80 C39 H81 109.470 1.50 +I2A H80 C39 H82 109.470 1.50 +I2A H81 C39 H82 109.470 1.50 +I2A C17 C40 H83 109.463 1.50 +I2A C17 C40 H84 109.463 1.50 +I2A C17 C40 H85 109.463 1.50 +I2A H83 C40 H84 109.332 1.58 +I2A H83 C40 H85 109.332 1.58 +I2A H84 C40 H85 109.332 1.58 +I2A C45 C44 C18 112.782 3.00 +I2A C45 C44 H86 108.950 1.50 +I2A C45 C44 H87 108.950 1.50 +I2A C18 C44 H86 108.983 1.50 +I2A C18 C44 H87 108.983 1.50 +I2A H86 C44 H87 107.658 1.50 +I2A N11 C45 O08 122.364 1.50 +I2A N11 C45 C44 116.858 1.50 +I2A O08 C45 C44 120.779 1.50 +I2A C50 C51 O09 111.755 2.80 +I2A C50 C51 C52 102.511 1.50 +I2A C50 C51 H88 110.368 2.92 +I2A O09 C51 C52 109.279 2.42 +I2A O09 C51 H88 110.576 1.50 +I2A C52 C51 H88 110.726 2.46 +I2A C51 C52 O13 105.543 1.50 +I2A C51 C52 C53 114.817 2.32 +I2A C51 C52 H89 109.150 1.50 +I2A O13 C52 C53 109.116 1.52 +I2A O13 C52 H89 109.120 1.50 +I2A C53 C52 H89 108.980 1.50 +I2A C57 C58 C59 118.842 1.50 +I2A C57 C58 H90 120.220 1.50 +I2A C59 C58 H90 120.939 1.50 +I2A C58 C59 C60 121.281 1.50 +I2A C58 C59 N12 132.299 1.74 +I2A C60 C59 N12 106.420 1.50 +I2A C57 C H91 109.570 1.50 +I2A C57 C H92 109.570 1.50 +I2A C57 C H93 109.570 1.50 +I2A H91 C H92 109.334 1.91 +I2A H91 C H93 109.334 1.91 +I2A H92 C H93 109.334 1.91 +I2A P O09 C51 121.082 1.50 +I2A P O10 C47 120.743 1.50 +I2A C49 O13 C52 109.502 2.85 +I2A C50 O14 H96 109.217 3.00 +I2A C53 O H97 109.004 3.00 +I2A N01 CO N02 90.04 6.16 +I2A N01 CO N03 180.0 9.67 +I2A N01 CO N04 90.04 6.16 +I2A N01 CO O01 89.74 4.48 +I2A N01 CO N 90.38 5.32 +I2A N02 CO N03 90.04 6.16 +I2A N02 CO N04 180.0 9.67 +I2A N02 CO O01 89.74 4.48 +I2A N02 CO N 90.38 5.32 +I2A N03 CO N04 90.04 6.16 +I2A N03 CO O01 89.74 4.48 +I2A N03 CO N 90.38 5.32 +I2A N04 CO O01 89.74 4.48 +I2A N04 CO N 90.38 5.32 +I2A O01 CO N 180.0 7.13 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +I2A sp3_sp3_1 C02 C01 C20 H1 180.000 10.0 3 +I2A sp2_sp2_1 C37 C38 N09 H54 180.000 5.0 2 +I2A sp3_sp3_2 C17 C41 C42 C43 180.000 10.0 3 +I2A sp3_sp3_3 C40 C17 C41 C42 60.000 10.0 3 +I2A sp2_sp3_1 N10 C43 C42 C41 120.000 20.0 6 +I2A sp2_sp2_2 C42 C43 N10 C46 180.000 5.0 2 +I2A sp2_sp2_3 C09 C10 C11 N03 0.000 5.0 2 +I2A sp2_sp2_4 N02 C09 C10 C11 0.000 5.0 2 +I2A sp2_sp3_2 C10 C11 C12 C34 60.000 20.0 6 +I2A sp2_sp2_5 C10 C11 N03 C14 180.000 5.0 1 +I2A sp3_sp3_4 C34 C12 C13 C36 -60.000 10.0 3 +I2A sp3_sp3_5 C35 C12 C34 H77 -60.000 10.0 3 +I2A sp3_sp3_6 N10 C46 C47 O10 180.000 10.0 3 +I2A sp2_sp3_3 C43 N10 C46 C47 120.000 20.0 6 +I2A sp3_sp3_7 O10 C47 C48 H29 180.000 10.0 3 +I2A sp3_sp3_8 C46 C47 O10 P 180.000 10.0 3 +I2A sp2_sp3_4 C15 C14 C13 C36 -60.000 20.0 6 +I2A sp2_sp3_5 N06 C26 C25 C24 120.000 20.0 6 +I2A sp3_sp3_9 C03 C24 C25 C26 180.000 10.0 3 +I2A sp3_sp3_10 N12 C49 C50 O14 60.000 10.0 3 +I2A sp2_sp3_6 C59 N12 C49 C50 150.000 20.0 6 +I2A sp3_sp3_11 C50 C49 O13 C52 180.000 10.0 3 +I2A sp3_sp3_12 O14 C50 C51 O09 -60.000 10.0 3 +I2A sp3_sp3_13 C49 C50 O14 H96 180.000 10.0 3 +I2A sp2_sp2_6 N03 C14 C15 C39 180.000 5.0 2 +I2A sp2_sp2_7 C15 C14 N03 C11 180.000 5.0 1 +I2A sp2_sp2_8 C39 C15 C16 N04 0.000 5.0 2 +I2A sp2_sp3_7 C16 C15 C39 H80 0.000 20.0 6 +I2A sp3_sp3_14 C51 C52 C53 O 180.000 10.0 3 +I2A sp3_sp3_15 C52 C53 O H97 180.000 10.0 3 +I2A sp2_sp3_8 C15 C16 C17 C40 -60.000 20.0 6 +I2A sp2_sp2_9 C15 C16 N04 C19 180.000 5.0 1 +I2A sp3_sp3_16 C40 C17 C18 C44 -60.000 10.0 3 +I2A sp3_sp3_17 C41 C17 C40 H83 -60.000 10.0 3 +I2A const_0 N C54 N12 C59 0.000 0.0 1 +I2A const_1 N12 C54 N C60 0.000 0.0 1 +I2A const_2 C60 C55 C56 C61 180.000 0.0 1 +I2A const_3 C56 C55 C60 C59 0.000 0.0 1 +I2A sp2_sp2_10 O03 C26 N06 H48 0.000 5.0 2 +I2A const_4 C61 C56 C57 C 0.000 0.0 1 +I2A sp2_sp3_9 C57 C56 C61 H42 150.000 20.0 6 +I2A const_5 C C57 C58 C59 180.000 0.0 1 +I2A sp2_sp3_10 C56 C57 C H91 150.000 20.0 6 +I2A sp3_sp3_18 C44 C18 C19 C01 60.000 10.0 3 +I2A sp3_sp3_19 C19 C18 C44 C45 180.000 10.0 3 +I2A const_6 C55 C60 N C54 180.000 0.0 1 +I2A const_7 C58 C59 C60 C55 0.000 0.0 1 +I2A sp2_sp3_11 C16 N04 C19 C01 120.000 20.0 6 +I2A sp3_sp3_20 C20 C01 C19 C18 60.000 10.0 3 +I2A sp3_sp3_21 C51 O09 P O12 60.000 10.0 3 +I2A sp3_sp3_22 C47 O10 P O12 60.000 10.0 3 +I2A sp2_sp3_12 C04 N01 C01 C20 120.000 20.0 6 +I2A sp2_sp2_11 C05 C04 N01 C01 180.000 5.0 1 +I2A sp2_sp2_12 C05 C06 N02 C09 180.000 5.0 1 +I2A sp2_sp2_13 C10 C09 N02 C06 180.000 5.0 1 +I2A sp2_sp3_13 C04 C05 C27 H6 0.000 20.0 6 +I2A sp2_sp2_14 O02 C23 N05 H46 0.000 5.0 2 +I2A sp2_sp2_15 O05 C33 N08 H52 0.000 5.0 2 +I2A sp2_sp2_16 O08 C45 N11 H57 0.000 5.0 2 +I2A const_8 C58 C59 N12 C54 180.000 0.0 1 +I2A sp2_sp2_17 C29 C30 N07 H50 180.000 5.0 2 +I2A sp2_sp3_14 N07 C30 C29 C07 120.000 20.0 6 +I2A sp3_sp3_23 C20 C01 C02 C21 -60.000 10.0 3 +I2A sp3_sp3_24 C21 C02 C03 C24 60.000 10.0 3 +I2A sp3_sp3_25 C22 C02 C21 H65 60.000 10.0 3 +I2A sp3_sp3_26 C21 C02 C22 C23 180.000 10.0 3 +I2A sp2_sp3_15 C05 C04 C03 C24 -60.000 20.0 6 +I2A sp3_sp3_27 C02 C03 C24 C25 180.000 10.0 3 +I2A sp2_sp2_18 C03 C04 C05 C27 0.000 5.0 2 +I2A sp2_sp2_19 C27 C05 C06 C07 0.000 5.0 2 +I2A sp2_sp3_16 C05 C06 C07 C28 -60.000 20.0 6 +I2A sp3_sp3_28 C28 C07 C08 C31 60.000 10.0 3 +I2A sp3_sp3_29 C29 C07 C28 H72 60.000 10.0 3 +I2A sp3_sp3_30 C28 C07 C29 C30 180.000 10.0 3 +I2A sp2_sp3_17 C10 C09 C08 C31 -60.000 20.0 6 +I2A sp2_sp3_18 C32 C31 C08 C07 0.000 20.0 6 +I2A sp2_sp2_20 C08 C31 C32 C33 180.000 5.0 2 +I2A sp2_sp3_19 O02 C23 C22 C02 120.000 20.0 6 +I2A sp2_sp3_20 N11 C45 C44 C18 120.000 20.0 6 +I2A sp2_sp2_21 C31 C32 C33 O05 0.000 5.0 2 +I2A sp3_sp3_31 O09 C51 C52 C53 60.000 10.0 3 +I2A sp3_sp3_32 C50 C51 O09 P 180.000 10.0 3 +I2A sp3_sp3_33 C53 C52 O13 C49 180.000 10.0 3 +I2A const_9 C57 C58 C59 C60 0.000 0.0 1 +I2A sp3_sp3_34 C34 C12 C35 H11 -60.000 10.0 3 +I2A sp3_sp3_35 C14 C13 C36 C37 180.000 10.0 3 +I2A sp3_sp3_36 C13 C36 C37 C38 180.000 10.0 3 +I2A sp2_sp3_21 N09 C38 C37 C36 120.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +I2A chir_1 C12 C11 C13 C34 both +I2A chir_2 C47 O10 C46 C48 negative +I2A chir_3 C13 C14 C12 C36 positive +I2A chir_4 C49 O13 N12 C50 positive +I2A chir_5 C50 O14 C49 C51 negative +I2A chir_6 C17 C16 C18 C41 negative +I2A chir_7 C18 C19 C17 C44 negative +I2A chir_8 C19 N04 C01 C18 negative +I2A chir_9 P O09 O10 O11 both +I2A chir_10 C01 N01 C19 C02 negative +I2A chir_11 C02 C01 C03 C22 positive +I2A chir_12 C03 C04 C02 C24 positive +I2A chir_13 C07 C06 C08 C29 positive +I2A chir_14 C08 C09 C07 C31 positive +I2A chir_15 C51 O09 C52 C50 positive +I2A chir_16 C52 O13 C51 C53 negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +I2A plan-28 CO 0.060 +I2A plan-28 N01 0.060 +I2A plan-28 C04 0.060 +I2A plan-28 C01 0.060 +I2A plan-29 CO 0.060 +I2A plan-29 N02 0.060 +I2A plan-29 C06 0.060 +I2A plan-29 C09 0.060 +I2A plan-30 CO 0.060 +I2A plan-30 N 0.060 +I2A plan-30 C60 0.060 +I2A plan-30 C54 0.060 +I2A plan-31 CO 0.060 +I2A plan-31 N04 0.060 +I2A plan-31 C19 0.060 +I2A plan-31 C16 0.060 +I2A plan-32 CO 0.060 +I2A plan-32 N03 0.060 +I2A plan-32 C11 0.060 +I2A plan-32 C14 0.060 +I2A plan-1 C49 0.020 +I2A plan-1 C54 0.020 +I2A plan-1 C55 0.020 +I2A plan-1 C58 0.020 +I2A plan-1 C59 0.020 +I2A plan-1 C60 0.020 +I2A plan-1 H39 0.020 +I2A plan-1 N 0.020 +I2A plan-1 N12 0.020 +I2A plan-2 C 0.020 +I2A plan-2 C55 0.020 +I2A plan-2 C56 0.020 +I2A plan-2 C57 0.020 +I2A plan-2 C58 0.020 +I2A plan-2 C59 0.020 +I2A plan-2 C60 0.020 +I2A plan-2 C61 0.020 +I2A plan-2 H40 0.020 +I2A plan-2 H90 0.020 +I2A plan-2 N 0.020 +I2A plan-2 N12 0.020 +I2A plan-3 C25 0.020 +I2A plan-3 C26 0.020 +I2A plan-3 N06 0.020 +I2A plan-3 O03 0.020 +I2A plan-4 C29 0.020 +I2A plan-4 C30 0.020 +I2A plan-4 N07 0.020 +I2A plan-4 O04 0.020 +I2A plan-5 C08 0.020 +I2A plan-5 C31 0.020 +I2A plan-5 C32 0.020 +I2A plan-5 H9 0.020 +I2A plan-6 C31 0.020 +I2A plan-6 C32 0.020 +I2A plan-6 C33 0.020 +I2A plan-6 H10 0.020 +I2A plan-7 C37 0.020 +I2A plan-7 C38 0.020 +I2A plan-7 N09 0.020 +I2A plan-7 O06 0.020 +I2A plan-8 C42 0.020 +I2A plan-8 C43 0.020 +I2A plan-8 N10 0.020 +I2A plan-8 O07 0.020 +I2A plan-9 C09 0.020 +I2A plan-9 C10 0.020 +I2A plan-9 C11 0.020 +I2A plan-9 H22 0.020 +I2A plan-10 C10 0.020 +I2A plan-10 C11 0.020 +I2A plan-10 C12 0.020 +I2A plan-10 N03 0.020 +I2A plan-11 C13 0.020 +I2A plan-11 C14 0.020 +I2A plan-11 C15 0.020 +I2A plan-11 N03 0.020 +I2A plan-12 C14 0.020 +I2A plan-12 C15 0.020 +I2A plan-12 C16 0.020 +I2A plan-12 C39 0.020 +I2A plan-13 C15 0.020 +I2A plan-13 C16 0.020 +I2A plan-13 C17 0.020 +I2A plan-13 N04 0.020 +I2A plan-14 C23 0.020 +I2A plan-14 H46 0.020 +I2A plan-14 H47 0.020 +I2A plan-14 N05 0.020 +I2A plan-15 C26 0.020 +I2A plan-15 H48 0.020 +I2A plan-15 H49 0.020 +I2A plan-15 N06 0.020 +I2A plan-16 C30 0.020 +I2A plan-16 H50 0.020 +I2A plan-16 H51 0.020 +I2A plan-16 N07 0.020 +I2A plan-17 C33 0.020 +I2A plan-17 H52 0.020 +I2A plan-17 H53 0.020 +I2A plan-17 N08 0.020 +I2A plan-18 C38 0.020 +I2A plan-18 H54 0.020 +I2A plan-18 H55 0.020 +I2A plan-18 N09 0.020 +I2A plan-19 C43 0.020 +I2A plan-19 C46 0.020 +I2A plan-19 H56 0.020 +I2A plan-19 N10 0.020 +I2A plan-20 C45 0.020 +I2A plan-20 H57 0.020 +I2A plan-20 H58 0.020 +I2A plan-20 N11 0.020 +I2A plan-21 C03 0.020 +I2A plan-21 C04 0.020 +I2A plan-21 C05 0.020 +I2A plan-21 N01 0.020 +I2A plan-22 C04 0.020 +I2A plan-22 C05 0.020 +I2A plan-22 C06 0.020 +I2A plan-22 C27 0.020 +I2A plan-23 C05 0.020 +I2A plan-23 C06 0.020 +I2A plan-23 C07 0.020 +I2A plan-23 N02 0.020 +I2A plan-24 C08 0.020 +I2A plan-24 C09 0.020 +I2A plan-24 C10 0.020 +I2A plan-24 N02 0.020 +I2A plan-25 C22 0.020 +I2A plan-25 C23 0.020 +I2A plan-25 N05 0.020 +I2A plan-25 O02 0.020 +I2A plan-26 C32 0.020 +I2A plan-26 C33 0.020 +I2A plan-26 N08 0.020 +I2A plan-26 O05 0.020 +I2A plan-27 C44 0.020 +I2A plan-27 C45 0.020 +I2A plan-27 N11 0.020 +I2A plan-27 O08 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +I2A ring-1 C11 NO +I2A ring-1 C12 NO +I2A ring-1 C13 NO +I2A ring-1 C14 NO +I2A ring-1 N03 NO +I2A ring-2 C49 NO +I2A ring-2 C50 NO +I2A ring-2 C51 NO +I2A ring-2 C52 NO +I2A ring-2 O13 NO +I2A ring-3 C16 NO +I2A ring-3 C17 NO +I2A ring-3 C18 NO +I2A ring-3 C19 NO +I2A ring-3 N04 NO +I2A ring-4 C54 YES +I2A ring-4 C60 YES +I2A ring-4 N12 YES +I2A ring-4 N YES +I2A ring-4 C59 YES +I2A ring-5 C55 YES +I2A ring-5 C56 YES +I2A ring-5 C57 YES +I2A ring-5 C60 YES +I2A ring-5 C58 YES +I2A ring-5 C59 YES +I2A ring-6 N01 NO +I2A ring-6 C01 NO +I2A ring-6 C02 NO +I2A ring-6 C03 NO +I2A ring-6 C04 NO +I2A ring-7 N02 NO +I2A ring-7 C06 NO +I2A ring-7 C07 NO +I2A ring-7 C08 NO +I2A ring-7 C09 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +I2A acedrg 311 'dictionary generator' +I2A 'acedrg_database' 12 'data source' +I2A rdkit 2019.09.1 'Chemoinformatics tool' +I2A servalcat 0.4.93 'optimization tool' +I2A metalCoord 0.1.63 'metal coordination analysis' diff --git a/i/I3Y.cif b/i/I3Y.cif new file mode 100644 index 000000000..90eae8145 --- /dev/null +++ b/i/I3Y.cif @@ -0,0 +1,236 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +I3Y I3Y . NON-POLYMER 21 13 . + +data_comp_I3Y +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +I3Y V1 V1 V V 3.00 14.891 6.421 14.048 +I3Y OAA OAA O OC -1 14.047 7.100 15.616 +I3Y CAD CAD C CR16 0 13.617 2.649 13.487 +I3Y CAE CAE C CR16 0 14.325 3.838 13.246 +I3Y CAF CAF C CR16 0 12.795 2.579 14.569 +I3Y CAG CAG C CR16 0 11.763 4.826 17.350 +I3Y NAH NAH N NRD6 1 14.246 4.911 14.008 +I3Y CAI CAI C CR16 0 11.846 3.713 16.557 +I3Y CAJ CAJ C CR6 0 13.342 6.043 15.934 +I3Y CAK CAK C CR16 0 12.496 5.990 17.058 +I3Y CAL CAL C CR66 0 12.678 3.702 15.414 +I3Y CAM CAM C CR66 0 13.427 4.852 15.091 +I3Y OA1 OA1 O O -1 16.678 6.312 14.232 +I3Y OA2 OA2 O O -1 14.406 7.326 12.570 +I3Y H1 H1 H H 0 13.712 1.912 12.909 +I3Y H2 H2 H H 0 14.891 3.875 12.494 +I3Y H3 H3 H H 0 12.309 1.794 14.753 +I3Y H4 H4 H H 0 11.203 4.816 18.109 +I3Y H5 H5 H H 0 11.344 2.948 16.777 +I3Y H6 H6 H H 0 12.428 6.743 17.611 +I3Y H8 H8 H H 0 16.868 5.882 14.959 +I3Y H7 H7 H H 0 13.542 7.357 12.520 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +I3Y OAA O(C[6a]C[6a,6a]C[6a]) +I3Y CAD C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +I3Y CAE C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +I3Y CAF C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +I3Y CAG C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|O<1>,2|C<3>} +I3Y NAH N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|H<1>,1|O<1>,3|C<3>} +I3Y CAI C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +I3Y CAJ C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(O){1|H<1>,3|C<3>} +I3Y CAK C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +I3Y CAL C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{1|O<1>,2|C<3>,2|H<1>} +I3Y CAM C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]O)(N[6a]C[6a]){2|C<3>,4|H<1>} +I3Y OA1 O(H) +I3Y OA2 O(H) +I3Y H1 H(C[6a]C[6a]2) +I3Y H2 H(C[6a]C[6a]N[6a]) +I3Y H3 H(C[6a]C[6a,6a]C[6a]) +I3Y H4 H(C[6a]C[6a]2) +I3Y H5 H(C[6a]C[6a,6a]C[6a]) +I3Y H6 H(C[6a]C[6a]2) +I3Y H8 H(O) +I3Y H7 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +I3Y OA2 V1 SINGLE n 1.8 0.07 1.8 0.07 +I3Y V1 NAH SINGLE n 1.65 0.05 1.65 0.05 +I3Y V1 OA1 SINGLE n 1.8 0.07 1.8 0.07 +I3Y V1 OAA SINGLE n 1.8 0.07 1.8 0.07 +I3Y CAD CAE DOUBLE y 1.402 0.0103 1.402 0.0103 +I3Y CAE NAH SINGLE y 1.317 0.0104 1.317 0.0104 +I3Y CAD CAF SINGLE y 1.357 0.0130 1.357 0.0130 +I3Y NAH CAM DOUBLE y 1.364 0.0100 1.364 0.0100 +I3Y CAF CAL DOUBLE y 1.412 0.0100 1.412 0.0100 +I3Y CAL CAM SINGLE y 1.415 0.0100 1.415 0.0100 +I3Y CAJ CAM SINGLE y 1.467 0.0100 1.467 0.0100 +I3Y CAI CAL SINGLE y 1.412 0.0100 1.412 0.0100 +I3Y OAA CAJ SINGLE n 1.305 0.0200 1.305 0.0200 +I3Y CAJ CAK DOUBLE y 1.415 0.0200 1.415 0.0200 +I3Y CAG CAI DOUBLE y 1.362 0.0128 1.362 0.0128 +I3Y CAG CAK SINGLE y 1.403 0.0122 1.403 0.0122 +I3Y CAD H1 SINGLE n 1.085 0.0150 0.941 0.0183 +I3Y CAE H2 SINGLE n 1.085 0.0150 0.942 0.0200 +I3Y CAF H3 SINGLE n 1.085 0.0150 0.941 0.0175 +I3Y CAG H4 SINGLE n 1.085 0.0150 0.944 0.0200 +I3Y CAI H5 SINGLE n 1.085 0.0150 0.941 0.0175 +I3Y CAK H6 SINGLE n 1.085 0.0150 0.937 0.0154 +I3Y OA1 H8 SINGLE n 0.972 0.0180 0.866 0.0200 +I3Y OA2 H7 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +I3Y V1 OA2 H7 109.47 5.0 +I3Y V1 NAH CAE 121.5020 5.0 +I3Y V1 NAH CAM 121.5020 5.0 +I3Y V1 OA1 H8 109.47 5.0 +I3Y V1 OAA CAJ 109.47 5.0 +I3Y CAE CAD CAF 118.480 1.50 +I3Y CAE CAD H1 120.653 1.50 +I3Y CAF CAD H1 120.867 1.50 +I3Y CAD CAE NAH 123.679 1.50 +I3Y CAD CAE H2 118.380 1.50 +I3Y NAH CAE H2 117.942 1.50 +I3Y CAD CAF CAL 119.400 1.50 +I3Y CAD CAF H3 120.511 1.50 +I3Y CAL CAF H3 120.089 1.50 +I3Y CAI CAG CAK 120.588 1.50 +I3Y CAI CAG H4 119.940 1.50 +I3Y CAK CAG H4 119.472 1.50 +I3Y CAE NAH CAM 116.996 1.50 +I3Y CAL CAI CAG 119.814 1.50 +I3Y CAL CAI H5 120.183 1.50 +I3Y CAG CAI H5 120.003 1.50 +I3Y CAM CAJ OAA 120.616 1.70 +I3Y CAM CAJ CAK 119.427 1.50 +I3Y OAA CAJ CAK 119.956 3.00 +I3Y CAJ CAK CAG 121.158 1.50 +I3Y CAJ CAK H6 118.735 1.50 +I3Y CAG CAK H6 120.107 1.50 +I3Y CAF CAL CAM 119.184 1.50 +I3Y CAF CAL CAI 121.720 1.50 +I3Y CAM CAL CAI 119.096 1.50 +I3Y NAH CAM CAL 122.262 1.50 +I3Y NAH CAM CAJ 117.821 1.50 +I3Y CAL CAM CAJ 119.917 3.00 +I3Y OA2 V1 NAH 108.67 3.8 +I3Y OA2 V1 OA1 109.8 5.67 +I3Y OA2 V1 OAA 109.8 5.67 +I3Y NAH V1 OA1 108.67 3.8 +I3Y NAH V1 OAA 108.67 3.8 +I3Y OA1 V1 OAA 109.8 5.67 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +I3Y const_0 CAF CAD CAE NAH 0.000 0.0 1 +I3Y const_1 CAE CAD CAF CAL 0.000 0.0 1 +I3Y const_2 CAD CAE NAH CAM 0.000 0.0 1 +I3Y const_3 CAD CAF CAL CAM 0.000 0.0 1 +I3Y const_4 CAK CAG CAI CAL 0.000 0.0 1 +I3Y const_5 CAI CAG CAK CAJ 0.000 0.0 1 +I3Y const_6 CAL CAM NAH CAE 0.000 0.0 1 +I3Y const_7 CAG CAI CAL CAF 180.000 0.0 1 +I3Y const_8 OAA CAJ CAM NAH 0.000 0.0 1 +I3Y const_9 OAA CAJ CAK CAG 180.000 0.0 1 +I3Y const_10 CAF CAL CAM NAH 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +I3Y plan-3 V1 0.060 +I3Y plan-3 NAH 0.060 +I3Y plan-3 CAE 0.060 +I3Y plan-3 CAM 0.060 +I3Y plan-1 CAD 0.020 +I3Y plan-1 CAE 0.020 +I3Y plan-1 CAF 0.020 +I3Y plan-1 CAI 0.020 +I3Y plan-1 CAJ 0.020 +I3Y plan-1 CAL 0.020 +I3Y plan-1 CAM 0.020 +I3Y plan-1 H1 0.020 +I3Y plan-1 H2 0.020 +I3Y plan-1 H3 0.020 +I3Y plan-1 NAH 0.020 +I3Y plan-2 CAF 0.020 +I3Y plan-2 CAG 0.020 +I3Y plan-2 CAI 0.020 +I3Y plan-2 CAJ 0.020 +I3Y plan-2 CAK 0.020 +I3Y plan-2 CAL 0.020 +I3Y plan-2 CAM 0.020 +I3Y plan-2 H4 0.020 +I3Y plan-2 H5 0.020 +I3Y plan-2 H6 0.020 +I3Y plan-2 NAH 0.020 +I3Y plan-2 OAA 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +I3Y ring-1 CAD YES +I3Y ring-1 CAE YES +I3Y ring-1 CAF YES +I3Y ring-1 NAH YES +I3Y ring-1 CAL YES +I3Y ring-1 CAM YES +I3Y ring-2 CAG YES +I3Y ring-2 CAI YES +I3Y ring-2 CAJ YES +I3Y ring-2 CAK YES +I3Y ring-2 CAL YES +I3Y ring-2 CAM YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +I3Y acedrg 311 'dictionary generator' +I3Y 'acedrg_database' 12 'data source' +I3Y rdkit 2019.09.1 'Chemoinformatics tool' +I3Y servalcat 0.4.93 'optimization tool' +I3Y metalCoord 0.1.63 'metal coordination analysis' diff --git a/i/I4O.cif b/i/I4O.cif new file mode 100644 index 000000000..ae49ea561 --- /dev/null +++ b/i/I4O.cif @@ -0,0 +1,225 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +I4O I4O "Histidine oxo-vanadium complex" peptide 23 15 . + +data_comp_I4O +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +I4O V9 V9 V V 9.00 25.481 180.743 174.138 +I4O C C C C 0 24.849 188.567 172.247 +I4O N N N NT3 1 24.488 187.046 174.172 +I4O O O O O 0 23.643 188.914 172.249 +I4O CA CA C CH1 0 25.206 187.212 172.877 +I4O CB CB C CH2 0 24.871 186.075 171.897 +I4O CG CG C CR5 0 25.395 184.741 172.308 +I4O ND1 ND1 N NRD5 0 26.680 184.372 171.961 +I4O CE1 CE1 C CR15 0 26.866 183.145 172.459 +I4O NE2 NE2 N NRD5 -1 25.762 182.711 173.107 +I4O CD2 CD2 C CR15 0 24.848 183.732 172.999 +I4O O1 O1 O O -1 24.680 178.832 174.846 +I4O O2 O2 O O -1 27.243 180.046 173.040 +I4O O4 O4 O O -1 23.911 180.129 172.741 +I4O O5 O5 O O -1 24.397 181.883 175.661 +I4O OXT OXT O OC -1 25.794 189.235 171.771 +I4O H2 H2 H H 0 24.686 187.742 174.711 +I4O H H H H 0 24.739 186.291 174.597 +I4O H3 H3 H H 0 23.594 187.033 174.048 +I4O HA HA H H 0 26.184 187.197 173.061 +I4O HB2 HB2 H H 0 23.896 186.024 171.806 +I4O HB3 HB3 H H 0 25.239 186.307 171.017 +I4O HE1 HE1 H H 0 27.660 182.649 172.370 +I4O HD2 HD2 H H 0 23.986 183.733 173.347 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +I4O C C(CCHN)(O)2 +I4O N N(CCCH)(H)3 +I4O O O(CCO) +I4O CA C(CC[5a]HH)(NH3)(COO)(H) +I4O CB C(C[5a]C[5a]N[5a])(CCHN)(H)2 +I4O CG C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){1|H<1>} +I4O ND1 N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|H<1>} +I4O CE1 C[5a](N[5a]C[5a])2(H){1|C<4>,1|H<1>} +I4O NE2 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>} +I4O CD2 C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|H<1>} +I4O O1 O +I4O O2 O +I4O O4 O +I4O O5 O +I4O OXT O(CCO) +I4O H2 H(NCHH) +I4O H H(NCHH) +I4O H3 H(NCHH) +I4O HA H(CCCN) +I4O HB2 H(CC[5a]CH) +I4O HB3 H(CC[5a]CH) +I4O HE1 H(C[5a]N[5a]2) +I4O HD2 H(C[5a]C[5a]N[5a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +I4O O4 V9 SINGLE n 2.19 0.2 2.19 0.2 +I4O NE2 V9 SINGLE n 2.24 0.2 2.24 0.2 +I4O O2 V9 SINGLE n 2.19 0.2 2.19 0.2 +I4O V9 O1 SINGLE n 2.19 0.2 2.19 0.2 +I4O V9 O5 SINGLE n 2.19 0.2 2.19 0.2 +I4O CB CG SINGLE n 1.491 0.0100 1.491 0.0100 +I4O CA CB SINGLE n 1.534 0.0100 1.534 0.0100 +I4O CG ND1 SINGLE y 1.382 0.0100 1.382 0.0100 +I4O ND1 CE1 DOUBLE y 1.332 0.0200 1.332 0.0200 +I4O C O DOUBLE n 1.251 0.0183 1.251 0.0183 +I4O C CA SINGLE n 1.532 0.0129 1.532 0.0129 +I4O CG CD2 DOUBLE y 1.342 0.0120 1.342 0.0120 +I4O CE1 NE2 SINGLE y 1.348 0.0131 1.348 0.0131 +I4O NE2 CD2 SINGLE y 1.375 0.0108 1.375 0.0108 +I4O N CA SINGLE n 1.486 0.0100 1.486 0.0100 +I4O C OXT SINGLE n 1.251 0.0183 1.251 0.0183 +I4O N H2 SINGLE n 1.018 0.0520 0.902 0.0102 +I4O N H SINGLE n 1.018 0.0520 0.902 0.0102 +I4O N H3 SINGLE n 1.018 0.0520 0.902 0.0102 +I4O CA HA SINGLE n 1.092 0.0100 0.995 0.0200 +I4O CB HB2 SINGLE n 1.092 0.0100 0.981 0.0100 +I4O CB HB3 SINGLE n 1.092 0.0100 0.981 0.0100 +I4O CE1 HE1 SINGLE n 1.085 0.0150 0.940 0.0200 +I4O CD2 HD2 SINGLE n 1.085 0.0150 0.929 0.0143 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +I4O V9 NE2 CE1 128.0240 5.0 +I4O V9 NE2 CD2 128.0240 5.0 +I4O O C CA 117.155 2.01 +I4O O C OXT 125.691 1.50 +I4O CA C OXT 117.155 2.01 +I4O CA N H2 109.786 3.00 +I4O CA N H 109.786 3.00 +I4O CA N H3 109.786 3.00 +I4O H2 N H 109.032 3.00 +I4O H2 N H3 109.032 3.00 +I4O H N H3 109.032 3.00 +I4O CB CA C 109.738 3.00 +I4O CB CA N 110.289 1.50 +I4O CB CA HA 109.001 1.50 +I4O C CA N 109.790 1.50 +I4O C CA HA 108.682 1.50 +I4O N CA HA 108.404 1.50 +I4O CG CB CA 113.369 2.12 +I4O CG CB HB2 109.140 1.50 +I4O CG CB HB3 109.140 1.50 +I4O CA CB HB2 108.300 1.50 +I4O CA CB HB3 108.300 1.50 +I4O HB2 CB HB3 107.622 1.50 +I4O CB CG ND1 119.344 1.81 +I4O CB CG CD2 131.124 3.00 +I4O ND1 CG CD2 109.531 3.00 +I4O CG ND1 CE1 105.561 3.00 +I4O ND1 CE1 NE2 110.436 1.58 +I4O ND1 CE1 HE1 124.782 1.50 +I4O NE2 CE1 HE1 124.782 1.50 +I4O CE1 NE2 CD2 103.952 3.00 +I4O CG CD2 NE2 110.519 3.00 +I4O CG CD2 HD2 124.162 3.00 +I4O NE2 CD2 HD2 125.319 3.00 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +I4O chi1 N CA CB CG -60.000 10.0 3 +I4O chi2 CA CB CG CD2 90.000 20.0 6 +I4O sp3_sp3_1 CB CA N H2 180.000 10.0 3 +I4O const_0 NE2 CD2 CG ND1 0.000 0.0 1 +I4O const_1 CG CD2 NE2 CE1 0.000 0.0 1 +I4O const_2 NE2 CE1 ND1 CG 0.000 0.0 1 +I4O const_3 ND1 CE1 NE2 CD2 0.000 0.0 1 +I4O const_4 CD2 CG ND1 CE1 0.000 0.0 1 +I4O sp2_sp3_1 O C CA CB 0.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +I4O chir_1 CA N C CB positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +I4O plan-3 V9 0.060 +I4O plan-3 NE2 0.060 +I4O plan-3 CE1 0.060 +I4O plan-3 CD2 0.060 +I4O plan-1 CB 0.020 +I4O plan-1 CD2 0.020 +I4O plan-1 CE1 0.020 +I4O plan-1 CG 0.020 +I4O plan-1 HD2 0.020 +I4O plan-1 HE1 0.020 +I4O plan-1 ND1 0.020 +I4O plan-1 NE2 0.020 +I4O plan-2 C 0.020 +I4O plan-2 CA 0.020 +I4O plan-2 O 0.020 +I4O plan-2 OXT 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +I4O ring-1 CG YES +I4O ring-1 ND1 YES +I4O ring-1 CE1 YES +I4O ring-1 NE2 YES +I4O ring-1 CD2 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +I4O acedrg 311 'dictionary generator' +I4O 'acedrg_database' 12 'data source' +I4O rdkit 2019.09.1 'Chemoinformatics tool' +I4O servalcat 0.4.93 'optimization tool' +I4O metalCoord 0.1.63 'metal coordination analysis' diff --git a/i/I6K.cif b/i/I6K.cif new file mode 100644 index 000000000..ee0a63496 --- /dev/null +++ b/i/I6K.cif @@ -0,0 +1,357 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +I6K I6K "2,4,6-tris (2-pyrimidyl)-1,3,5-triazine gold(III) complex" NON-POLYMER 34 25 . + +data_comp_I6K +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +I6K AU1 AU1 AU AU 1.00 -21.390 1.783 1.314 +I6K C12 C12 C CR16 0 -17.653 4.710 1.685 +I6K C13 C13 C CR6 0 -21.318 -1.117 1.334 +I6K C9 C9 C CR16 0 -19.979 4.512 1.460 +I6K C8 C8 C CR16 0 -23.475 -0.471 1.126 +I6K C3 C3 C CR6 0 -19.902 -0.654 1.470 +I6K C7 C7 C CR16 0 -22.878 -2.738 1.185 +I6K CL1 CL1 CL CL -1 -23.256 3.094 1.288 +I6K C10 C10 C CR16 0 -18.876 5.327 1.566 +I6K C5 C5 C CR6 0 -17.652 -0.864 1.688 +I6K C2 C2 C CR6 0 -18.648 2.690 1.590 +I6K C1 C1 C CR6 0 -18.605 1.194 1.595 +I6K N1 N1 N NRD6 1 -19.807 0.661 1.478 +I6K N2 N2 N NRD6 1 -22.194 -0.106 1.249 +I6K N3 N3 N NRD6 1 -19.890 3.178 1.469 +I6K N8 N8 N NRD6 0 -17.482 0.474 1.704 +I6K N9 N9 N NRD6 0 -18.849 -1.475 1.573 +I6K N4 N4 N NRD6 0 -17.512 3.379 1.699 +I6K N5 N5 N NRD6 0 -21.582 -2.424 1.310 +I6K C15 C15 C CR16 0 -23.867 -1.787 1.089 +I6K N6 N6 N NRD6 0 -16.616 -3.055 1.790 +I6K C16 C16 C CR6 0 -16.427 -1.732 1.807 +I6K C17 C17 C CR16 0 -15.514 -3.806 1.896 +I6K N7 N7 N NRD6 0 -15.250 -1.108 1.920 +I6K C19 C19 C CR16 0 -14.175 -1.898 2.025 +I6K C20 C20 C CR16 0 -14.259 -3.267 2.017 +I6K H1 H1 H H 0 -16.878 5.244 1.760 +I6K H2 H2 H H 0 -20.833 4.906 1.377 +I6K H3 H3 H H 0 -24.131 0.205 1.062 +I6K H4 H4 H H 0 -23.118 -3.650 1.163 +I6K H5 H5 H H 0 -18.955 6.263 1.558 +I6K H6 H6 H H 0 -24.772 -2.028 1.002 +I6K H7 H7 H H 0 -15.609 -4.746 1.888 +I6K H8 H8 H H 0 -13.327 -1.492 2.106 +I6K H9 H9 H H 0 -13.494 -3.809 2.092 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +I6K C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<2>} +I6K C13 C[6a](C[6a]N[6a]2)(N[6a]C[6a])2{2|H<1>,3|C<3>} +I6K C9 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<2>} +I6K C8 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<2>} +I6K C3 C[6a](C[6a]N[6a]2)(N[6a]C[6a])2{1|N<2>,4|C<3>} +I6K C7 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<2>} +I6K CL1 Cl +I6K C10 C[6a](C[6a]N[6a]H)2(H){1|C<3>} +I6K C5 C[6a](C[6a]N[6a]2)(N[6a]C[6a])2{1|N<2>,4|C<3>} +I6K C2 C[6a](C[6a]N[6a]2)(N[6a]C[6a])2{2|H<1>,3|C<3>} +I6K C1 C[6a](C[6a]N[6a]2)(N[6a]C[6a])2{1|N<2>,4|C<3>} +I6K N1 N[6a](C[6a]C[6a]N[6a])2{1|C<3>,4|N<2>} +I6K N2 N[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H){1|C<3>,1|H<1>,2|N<2>} +I6K N3 N[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H){1|C<3>,1|H<1>,2|N<2>} +I6K N8 N[6a](C[6a]C[6a]N[6a])2{1|C<3>,4|N<2>} +I6K N9 N[6a](C[6a]C[6a]N[6a])2{1|C<3>,4|N<2>} +I6K N4 N[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H){1|C<3>,1|H<1>,2|N<2>} +I6K N5 N[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H){1|C<3>,1|H<1>,2|N<2>} +I6K C15 C[6a](C[6a]N[6a]H)2(H){1|C<3>} +I6K N6 N[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H){1|C<3>,1|H<1>,2|N<2>} +I6K C16 C[6a](C[6a]N[6a]2)(N[6a]C[6a])2{2|H<1>,3|C<3>} +I6K C17 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<2>} +I6K N7 N[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H){1|C<3>,1|H<1>,2|N<2>} +I6K C19 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<2>} +I6K C20 C[6a](C[6a]N[6a]H)2(H){1|C<3>} +I6K H1 H(C[6a]C[6a]N[6a]) +I6K H2 H(C[6a]C[6a]N[6a]) +I6K H3 H(C[6a]C[6a]N[6a]) +I6K H4 H(C[6a]C[6a]N[6a]) +I6K H5 H(C[6a]C[6a]2) +I6K H6 H(C[6a]C[6a]2) +I6K H7 H(C[6a]C[6a]N[6a]) +I6K H8 H(C[6a]C[6a]N[6a]) +I6K H9 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +I6K N2 AU1 SINGLE n 2.01 0.02 2.01 0.02 +I6K CL1 AU1 SINGLE n 2.28 0.02 2.28 0.02 +I6K N3 AU1 SINGLE n 2.01 0.02 2.01 0.02 +I6K AU1 N1 SINGLE n 1.98 0.02 1.98 0.02 +I6K C8 C15 DOUBLE y 1.372 0.0127 1.372 0.0127 +I6K C7 C15 SINGLE y 1.372 0.0127 1.372 0.0127 +I6K C8 N2 SINGLE y 1.338 0.0100 1.338 0.0100 +I6K C7 N5 DOUBLE y 1.338 0.0100 1.338 0.0100 +I6K C13 N2 DOUBLE y 1.335 0.0100 1.335 0.0100 +I6K C12 C10 DOUBLE y 1.372 0.0127 1.372 0.0127 +I6K C9 C10 SINGLE y 1.372 0.0127 1.372 0.0127 +I6K C13 N5 SINGLE y 1.335 0.0100 1.335 0.0100 +I6K C12 N4 SINGLE y 1.338 0.0100 1.338 0.0100 +I6K C13 C3 SINGLE n 1.501 0.0100 1.501 0.0100 +I6K C9 N3 DOUBLE y 1.338 0.0100 1.338 0.0100 +I6K C2 N4 DOUBLE y 1.335 0.0100 1.335 0.0100 +I6K C2 N3 SINGLE y 1.335 0.0100 1.335 0.0100 +I6K C3 N1 DOUBLE y 1.339 0.0100 1.339 0.0100 +I6K C3 N9 SINGLE y 1.339 0.0100 1.339 0.0100 +I6K C2 C1 SINGLE n 1.501 0.0100 1.501 0.0100 +I6K C1 N1 SINGLE y 1.339 0.0100 1.339 0.0100 +I6K N6 C17 DOUBLE y 1.338 0.0100 1.338 0.0100 +I6K C17 C20 SINGLE y 1.372 0.0127 1.372 0.0127 +I6K N6 C16 SINGLE y 1.335 0.0100 1.335 0.0100 +I6K C5 N9 DOUBLE y 1.339 0.0100 1.339 0.0100 +I6K C1 N8 DOUBLE y 1.339 0.0100 1.339 0.0100 +I6K C5 N8 SINGLE y 1.339 0.0100 1.339 0.0100 +I6K C5 C16 SINGLE n 1.501 0.0100 1.501 0.0100 +I6K C19 C20 DOUBLE y 1.372 0.0127 1.372 0.0127 +I6K C16 N7 DOUBLE y 1.335 0.0100 1.335 0.0100 +I6K N7 C19 SINGLE y 1.338 0.0100 1.338 0.0100 +I6K C12 H1 SINGLE n 1.085 0.0150 0.944 0.0153 +I6K C9 H2 SINGLE n 1.085 0.0150 0.944 0.0153 +I6K C8 H3 SINGLE n 1.085 0.0150 0.944 0.0153 +I6K C7 H4 SINGLE n 1.085 0.0150 0.944 0.0153 +I6K C10 H5 SINGLE n 1.085 0.0150 0.940 0.0153 +I6K C15 H6 SINGLE n 1.085 0.0150 0.940 0.0153 +I6K C17 H7 SINGLE n 1.085 0.0150 0.944 0.0153 +I6K C19 H8 SINGLE n 1.085 0.0150 0.944 0.0153 +I6K C20 H9 SINGLE n 1.085 0.0150 0.940 0.0153 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +I6K AU1 N2 C8 122.0865 5.0 +I6K AU1 N2 C13 122.0865 5.0 +I6K AU1 N3 C9 122.0865 5.0 +I6K AU1 N3 C2 122.0865 5.0 +I6K AU1 N1 C3 121.9625 5.0 +I6K AU1 N1 C1 121.9625 5.0 +I6K C10 C12 N4 122.565 1.50 +I6K C10 C12 H1 118.987 1.60 +I6K N4 C12 H1 118.448 1.50 +I6K N2 C13 N5 126.647 1.50 +I6K N2 C13 C3 116.676 1.50 +I6K N5 C13 C3 116.676 1.50 +I6K C10 C9 N3 122.565 1.50 +I6K C10 C9 H2 118.987 1.60 +I6K N3 C9 H2 118.448 1.50 +I6K C15 C8 N2 122.565 1.50 +I6K C15 C8 H3 118.987 1.60 +I6K N2 C8 H3 118.448 1.50 +I6K C13 C3 N1 118.038 1.50 +I6K C13 C3 N9 118.038 1.50 +I6K N1 C3 N9 123.925 1.50 +I6K C15 C7 N5 122.565 1.50 +I6K C15 C7 H4 118.987 1.60 +I6K N5 C7 H4 118.448 1.50 +I6K C12 C10 C9 116.568 1.50 +I6K C12 C10 H5 121.716 1.50 +I6K C9 C10 H5 121.716 1.50 +I6K N9 C5 N8 123.925 1.50 +I6K N9 C5 C16 118.038 1.50 +I6K N8 C5 C16 118.038 1.50 +I6K N4 C2 N3 126.647 1.50 +I6K N4 C2 C1 116.676 1.50 +I6K N3 C2 C1 116.676 1.50 +I6K C2 C1 N1 118.038 1.50 +I6K C2 C1 N8 118.038 1.50 +I6K N1 C1 N8 123.925 1.50 +I6K C3 N1 C1 116.075 1.50 +I6K C8 N2 C13 115.827 1.50 +I6K C9 N3 C2 115.827 1.50 +I6K C1 N8 C5 116.075 1.50 +I6K C3 N9 C5 116.075 1.50 +I6K C12 N4 C2 115.827 1.50 +I6K C7 N5 C13 115.827 1.50 +I6K C8 C15 C7 116.568 1.50 +I6K C8 C15 H6 121.716 1.50 +I6K C7 C15 H6 121.716 1.50 +I6K C17 N6 C16 115.827 1.50 +I6K N6 C16 C5 116.676 1.50 +I6K N6 C16 N7 126.647 1.50 +I6K C5 C16 N7 116.676 1.50 +I6K N6 C17 C20 122.565 1.50 +I6K N6 C17 H7 118.448 1.50 +I6K C20 C17 H7 118.987 1.60 +I6K C16 N7 C19 115.827 1.50 +I6K C20 C19 N7 122.565 1.50 +I6K C20 C19 H8 118.987 1.60 +I6K N7 C19 H8 118.448 1.50 +I6K C17 C20 C19 116.568 1.50 +I6K C17 C20 H9 121.716 1.50 +I6K C19 C20 H9 121.716 1.50 +I6K N2 AU1 CL1 95.37 3.27 +I6K N2 AU1 N3 169.36 6.91 +I6K N2 AU1 N1 84.67 5.01 +I6K CL1 AU1 N3 95.37 3.27 +I6K CL1 AU1 N1 176.01 2.96 +I6K N3 AU1 N1 84.67 5.01 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +I6K const_0 C10 C12 N4 C2 0.000 0.0 1 +I6K const_1 C9 C10 C12 N4 0.000 0.0 1 +I6K const_2 C2 C1 N1 C3 180.000 0.0 1 +I6K const_3 C2 C1 N8 C5 180.000 0.0 1 +I6K const_4 C5 C16 N6 C17 180.000 0.0 1 +I6K const_5 C20 C17 N6 C16 0.000 0.0 1 +I6K const_6 N5 C13 N2 C8 0.000 0.0 1 +I6K const_7 N2 C13 N5 C7 0.000 0.0 1 +I6K sp2_sp2_1 N2 C13 C3 N1 180.000 5.0 2 +I6K const_8 N6 C16 N7 C19 0.000 0.0 1 +I6K const_9 N6 C17 C20 C19 0.000 0.0 1 +I6K const_10 C20 C19 N7 C16 0.000 0.0 1 +I6K const_11 N7 C19 C20 C17 0.000 0.0 1 +I6K const_12 C10 C9 N3 C2 0.000 0.0 1 +I6K const_13 C12 C10 C9 N3 0.000 0.0 1 +I6K const_14 C15 C8 N2 C13 0.000 0.0 1 +I6K const_15 C7 C15 C8 N2 0.000 0.0 1 +I6K const_16 C13 C3 N1 C1 180.000 0.0 1 +I6K const_17 C13 C3 N9 C5 180.000 0.0 1 +I6K const_18 C15 C7 N5 C13 0.000 0.0 1 +I6K const_19 C8 C15 C7 N5 0.000 0.0 1 +I6K const_20 N9 C5 N8 C1 0.000 0.0 1 +I6K const_21 N8 C5 N9 C3 0.000 0.0 1 +I6K sp2_sp2_2 N6 C16 C5 N9 180.000 5.0 2 +I6K sp2_sp2_3 N1 C1 C2 N4 180.000 5.0 2 +I6K const_22 N4 C2 N3 C9 0.000 0.0 1 +I6K const_23 N3 C2 N4 C12 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +I6K plan-5 AU1 0.060 +I6K plan-5 N2 0.060 +I6K plan-5 C8 0.060 +I6K plan-5 C13 0.060 +I6K plan-6 AU1 0.060 +I6K plan-6 N3 0.060 +I6K plan-6 C9 0.060 +I6K plan-6 C2 0.060 +I6K plan-7 AU1 0.060 +I6K plan-7 N1 0.060 +I6K plan-7 C3 0.060 +I6K plan-7 C1 0.060 +I6K plan-1 C1 0.020 +I6K plan-1 C10 0.020 +I6K plan-1 C12 0.020 +I6K plan-1 C2 0.020 +I6K plan-1 C9 0.020 +I6K plan-1 H1 0.020 +I6K plan-1 H2 0.020 +I6K plan-1 H5 0.020 +I6K plan-1 N3 0.020 +I6K plan-1 N4 0.020 +I6K plan-2 C1 0.020 +I6K plan-2 C13 0.020 +I6K plan-2 C16 0.020 +I6K plan-2 C2 0.020 +I6K plan-2 C3 0.020 +I6K plan-2 C5 0.020 +I6K plan-2 N1 0.020 +I6K plan-2 N8 0.020 +I6K plan-2 N9 0.020 +I6K plan-3 C13 0.020 +I6K plan-3 C15 0.020 +I6K plan-3 C3 0.020 +I6K plan-3 C7 0.020 +I6K plan-3 C8 0.020 +I6K plan-3 H3 0.020 +I6K plan-3 H4 0.020 +I6K plan-3 H6 0.020 +I6K plan-3 N2 0.020 +I6K plan-3 N5 0.020 +I6K plan-4 C16 0.020 +I6K plan-4 C17 0.020 +I6K plan-4 C19 0.020 +I6K plan-4 C20 0.020 +I6K plan-4 C5 0.020 +I6K plan-4 H7 0.020 +I6K plan-4 H8 0.020 +I6K plan-4 H9 0.020 +I6K plan-4 N6 0.020 +I6K plan-4 N7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +I6K ring-1 C12 YES +I6K ring-1 C9 YES +I6K ring-1 C10 YES +I6K ring-1 C2 YES +I6K ring-1 N3 YES +I6K ring-1 N4 YES +I6K ring-2 C3 YES +I6K ring-2 C5 YES +I6K ring-2 C1 YES +I6K ring-2 N1 YES +I6K ring-2 N8 YES +I6K ring-2 N9 YES +I6K ring-3 C13 YES +I6K ring-3 C8 YES +I6K ring-3 C7 YES +I6K ring-3 N2 YES +I6K ring-3 N5 YES +I6K ring-3 C15 YES +I6K ring-4 N6 YES +I6K ring-4 C16 YES +I6K ring-4 C17 YES +I6K ring-4 N7 YES +I6K ring-4 C19 YES +I6K ring-4 C20 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +I6K acedrg 311 'dictionary generator' +I6K 'acedrg_database' 12 'data source' +I6K rdkit 2019.09.1 'Chemoinformatics tool' +I6K servalcat 0.4.93 'optimization tool' +I6K metalCoord 0.1.63 'metal coordination analysis' diff --git a/i/I83.cif b/i/I83.cif new file mode 100644 index 000000000..424b39731 --- /dev/null +++ b/i/I83.cif @@ -0,0 +1,153 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +I83 I83 bis(chloranyl)-(dimethylamino)-(methylamino)platinum NON-POLYMER 17 7 . + +data_comp_I83 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +I83 PT PT PT PT 4.00 0.031 -0.049 -0.067 +I83 C17 C17 C CH3 0 2.497 1.089 -0.995 +I83 N18 N18 N NH1 -1 1.106 1.090 -1.389 +I83 N21 N21 N N -1 -1.900 -0.241 -0.730 +I83 C22 C22 C CH3 0 -2.653 -1.111 0.190 +I83 C19 C19 C CH3 0 -2.413 1.064 -1.182 +I83 CL1 CL1 CL CL -1 1.004 -2.159 0.109 +I83 CL2 CL2 CL CL -1 0.033 0.983 2.022 +I83 H1 H1 H H 0 2.569 1.344 -0.061 +I83 H2 H2 H H 0 2.988 1.724 -1.542 +I83 H3 H3 H H 0 2.869 0.201 -1.118 +I83 H4 H4 H H 0 0.789 1.907 -1.383 +I83 H5 H5 H H 0 -3.443 -0.670 0.496 +I83 H6 H6 H H 0 -2.104 -1.328 0.939 +I83 H7 H7 H H 0 -2.897 -1.914 -0.264 +I83 H8 H8 H H 0 -3.227 1.278 -0.728 +I83 H9 H9 H H 0 -2.576 1.031 -2.121 +I83 H10 H10 H H 0 -1.764 1.739 -0.999 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +I83 C17 C(NH)(H)3 +I83 N18 N(CH3)(H) +I83 N21 N(CH3)2 +I83 C22 C(NC)(H)3 +I83 C19 C(NC)(H)3 +I83 CL1 Cl +I83 CL2 Cl +I83 H1 H(CHHN) +I83 H2 H(CHHN) +I83 H3 H(CHHN) +I83 H4 H(NC) +I83 H5 H(CHHN) +I83 H6 H(CHHN) +I83 H7 H(CHHN) +I83 H8 H(CHHN) +I83 H9 H(CHHN) +I83 H10 H(CHHN) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +I83 N21 PT SINGLE n 2.05 0.06 2.05 0.06 +I83 PT N18 SINGLE n 2.05 0.06 2.05 0.06 +I83 PT CL1 SINGLE n 2.33 0.04 2.33 0.04 +I83 PT CL2 SINGLE n 2.33 0.04 2.33 0.04 +I83 N21 C22 SINGLE n 1.456 0.0200 1.456 0.0200 +I83 N21 C19 SINGLE n 1.456 0.0200 1.456 0.0200 +I83 C17 N18 SINGLE n 1.446 0.0200 1.446 0.0200 +I83 C17 H1 SINGLE n 1.092 0.0100 0.971 0.0163 +I83 C17 H2 SINGLE n 1.092 0.0100 0.971 0.0163 +I83 C17 H3 SINGLE n 1.092 0.0100 0.971 0.0163 +I83 N18 H4 SINGLE n 1.013 0.0120 0.876 0.0200 +I83 C22 H5 SINGLE n 1.092 0.0100 0.954 0.0200 +I83 C22 H6 SINGLE n 1.092 0.0100 0.954 0.0200 +I83 C22 H7 SINGLE n 1.092 0.0100 0.954 0.0200 +I83 C19 H8 SINGLE n 1.092 0.0100 0.954 0.0200 +I83 C19 H9 SINGLE n 1.092 0.0100 0.954 0.0200 +I83 C19 H10 SINGLE n 1.092 0.0100 0.954 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +I83 PT N21 C22 109.47 5.0 +I83 PT N21 C19 109.47 5.0 +I83 PT N18 C17 109.47 5.0 +I83 PT N18 H4 109.47 5.0 +I83 N18 C17 H1 109.172 2.99 +I83 N18 C17 H2 109.172 2.99 +I83 N18 C17 H3 109.172 2.99 +I83 H1 C17 H2 109.374 1.50 +I83 H1 C17 H3 109.374 1.50 +I83 H2 C17 H3 109.374 1.50 +I83 C17 N18 H4 110.352 3.00 +I83 C22 N21 C19 112.459 3.00 +I83 N21 C22 H5 109.463 1.50 +I83 N21 C22 H6 109.463 1.50 +I83 N21 C22 H7 109.463 1.50 +I83 H5 C22 H6 109.420 1.50 +I83 H5 C22 H7 109.420 1.50 +I83 H6 C22 H7 109.420 1.50 +I83 N21 C19 H8 109.463 1.50 +I83 N21 C19 H9 109.463 1.50 +I83 N21 C19 H10 109.463 1.50 +I83 H8 C19 H9 109.420 1.50 +I83 H8 C19 H10 109.420 1.50 +I83 H9 C19 H10 109.420 1.50 +I83 N21 PT N18 109.47 5.0 +I83 N21 PT CL1 109.47 5.0 +I83 N21 PT CL2 109.47 5.0 +I83 N18 PT CL1 109.47 5.0 +I83 N18 PT CL2 109.47 5.0 +I83 CL1 PT CL2 109.47 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +I83 sp2_sp3_1 H4 N18 C17 H1 0.000 20.0 6 +I83 sp2_sp3_2 C19 N21 C22 H5 0.000 20.0 6 +I83 sp2_sp3_3 C22 N21 C19 H8 0.000 20.0 6 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +I83 acedrg 311 'dictionary generator' +I83 'acedrg_database' 12 'data source' +I83 rdkit 2019.09.1 'Chemoinformatics tool' +I83 servalcat 0.4.93 'optimization tool' +I83 metalCoord 0.1.63 'metal coordination analysis' diff --git a/i/IC4.cif b/i/IC4.cif new file mode 100644 index 000000000..12c2ad36c --- /dev/null +++ b/i/IC4.cif @@ -0,0 +1,278 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +IC4 IC4 . NON-POLYMER 30 17 . + +data_comp_IC4 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +IC4 CU1 CU1 CU CU 2.00 31.294 -2.071 30.624 +IC4 C1 C1 C CR6 0 31.558 1.585 28.894 +IC4 C2 C2 C CR6 0 31.106 0.598 29.797 +IC4 C3 C3 C CR6 0 30.701 0.952 31.104 +IC4 C4 C4 C CR16 0 30.778 2.306 31.474 +IC4 C5 C5 C CR16 0 31.197 3.267 30.581 +IC4 C6 C6 C CR16 0 31.550 2.913 29.296 +IC4 C7 C7 C C1 0 30.270 -0.013 32.107 +IC4 N8 N8 N N 1 30.450 -1.272 31.978 +IC4 N9 N9 N N 0 29.963 -2.043 33.030 +IC4 C10 C10 C C 0 30.235 -3.310 33.104 +IC4 N11 N11 N NH0 0 29.670 -4.114 34.077 +IC4 S12 S12 S S1 -1 31.304 -3.803 31.898 +IC4 O13 O13 O OC -1 31.022 -0.596 29.478 +IC4 O14 O14 O O 0 31.892 1.285 27.590 +IC4 C15 C15 C CH3 0 32.420 0.022 27.161 +IC4 C16 C16 C CH3 0 29.878 -5.585 34.139 +IC4 C17 C17 C CH3 0 28.816 -3.581 35.174 +IC4 H1 H1 H H 0 30.529 2.559 32.347 +IC4 H2 H2 H H 0 31.233 4.169 30.842 +IC4 H3 H3 H H 0 31.849 3.576 28.697 +IC4 H4 H4 H H 0 29.838 0.305 32.879 +IC4 H9 H9 H H 0 33.033 -0.322 27.830 +IC4 H10 H10 H H 0 32.897 0.145 26.324 +IC4 H11 H11 H H 0 31.694 -0.607 27.023 +IC4 H12 H12 H H 0 30.318 -5.899 33.335 +IC4 H13 H13 H H 0 29.017 -6.036 34.223 +IC4 H14 H14 H H 0 30.431 -5.802 34.911 +IC4 H15 H15 H H 0 28.750 -2.615 35.114 +IC4 H16 H16 H H 0 29.203 -3.818 36.037 +IC4 H17 H17 H H 0 27.922 -3.964 35.108 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +IC4 C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|H<1>,2|C<3>} +IC4 C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(O){1|C<3>,2|H<1>} +IC4 C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHN){1|C<3>,1|H<1>,1|O<2>} +IC4 C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<1>} +IC4 C5 C[6a](C[6a]C[6a]H)2(H){1|O<2>,2|C<3>} +IC4 C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<1>} +IC4 C7 C(C[6a]C[6a]2)(NN)(H) +IC4 N8 N(CC[6a]H)(NC) +IC4 N9 N(CNS)(NC) +IC4 C10 C(NCC)(NN)(S) +IC4 N11 N(CH3)2(CNS) +IC4 S12 S(CNN) +IC4 O13 O(C[6a]C[6a]2) +IC4 O14 O(C[6a]C[6a]2)(CH3) +IC4 C15 C(OC[6a])(H)3 +IC4 C16 C(NCC)(H)3 +IC4 C17 C(NCC)(H)3 +IC4 H1 H(C[6a]C[6a]2) +IC4 H2 H(C[6a]C[6a]2) +IC4 H3 H(C[6a]C[6a]2) +IC4 H4 H(CC[6a]N) +IC4 H9 H(CHHO) +IC4 H10 H(CHHO) +IC4 H11 H(CHHO) +IC4 H12 H(CHHN) +IC4 H13 H(CHHN) +IC4 H14 H(CHHN) +IC4 H15 H(CHHN) +IC4 H16 H(CHHN) +IC4 H17 H(CHHN) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +IC4 O13 CU1 SINGLE n 1.92 0.05 1.92 0.05 +IC4 CU1 S12 SINGLE n 2.2 0.06 2.2 0.06 +IC4 CU1 N8 SINGLE n 1.95 0.11 1.95 0.11 +IC4 O14 C15 SINGLE n 1.424 0.0142 1.424 0.0142 +IC4 C1 O14 SINGLE n 1.367 0.0100 1.367 0.0100 +IC4 C1 C6 DOUBLE y 1.386 0.0102 1.386 0.0102 +IC4 C1 C2 SINGLE y 1.388 0.0128 1.388 0.0128 +IC4 C2 O13 SINGLE n 1.239 0.0124 1.239 0.0124 +IC4 C5 C6 SINGLE y 1.382 0.0125 1.382 0.0125 +IC4 C2 C3 DOUBLE y 1.405 0.0127 1.405 0.0127 +IC4 C4 C5 DOUBLE y 1.382 0.0111 1.382 0.0111 +IC4 C3 C4 SINGLE y 1.407 0.0112 1.407 0.0112 +IC4 C3 C7 SINGLE n 1.453 0.0100 1.453 0.0100 +IC4 C10 S12 SINGLE n 1.674 0.0190 1.674 0.0190 +IC4 C7 N8 DOUBLE n 1.276 0.0110 1.276 0.0110 +IC4 N8 N9 SINGLE n 1.387 0.0143 1.387 0.0143 +IC4 N9 C10 DOUBLE n 1.284 0.0200 1.284 0.0200 +IC4 C10 N11 SINGLE n 1.325 0.0200 1.325 0.0200 +IC4 N11 C16 SINGLE n 1.450 0.0200 1.450 0.0200 +IC4 N11 C17 SINGLE n 1.450 0.0200 1.450 0.0200 +IC4 C4 H1 SINGLE n 1.085 0.0150 0.942 0.0169 +IC4 C5 H2 SINGLE n 1.085 0.0150 0.940 0.0147 +IC4 C6 H3 SINGLE n 1.085 0.0150 0.942 0.0182 +IC4 C7 H4 SINGLE n 1.085 0.0150 0.938 0.0164 +IC4 C15 H9 SINGLE n 1.092 0.0100 0.971 0.0159 +IC4 C15 H10 SINGLE n 1.092 0.0100 0.971 0.0159 +IC4 C15 H11 SINGLE n 1.092 0.0100 0.971 0.0159 +IC4 C16 H12 SINGLE n 1.092 0.0100 0.973 0.0189 +IC4 C16 H13 SINGLE n 1.092 0.0100 0.973 0.0189 +IC4 C16 H14 SINGLE n 1.092 0.0100 0.973 0.0189 +IC4 C17 H15 SINGLE n 1.092 0.0100 0.973 0.0189 +IC4 C17 H16 SINGLE n 1.092 0.0100 0.973 0.0189 +IC4 C17 H17 SINGLE n 1.092 0.0100 0.973 0.0189 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +IC4 CU1 O13 C2 109.47 5.0 +IC4 CU1 S12 C10 109.47 5.0 +IC4 CU1 N8 C7 122.6885 5.0 +IC4 CU1 N8 N9 122.6885 5.0 +IC4 O14 C1 C6 123.162 1.50 +IC4 O14 C1 C2 117.185 1.50 +IC4 C6 C1 C2 119.653 1.78 +IC4 C1 C2 O13 118.959 2.41 +IC4 C1 C2 C3 119.925 1.50 +IC4 O13 C2 C3 121.115 2.77 +IC4 C2 C3 C4 119.187 2.74 +IC4 C2 C3 C7 120.405 3.00 +IC4 C4 C3 C7 120.409 1.53 +IC4 C5 C4 C3 121.044 1.50 +IC4 C5 C4 H1 119.694 1.50 +IC4 C3 C4 H1 119.263 1.50 +IC4 C6 C5 C4 120.221 1.50 +IC4 C6 C5 H2 119.750 1.50 +IC4 C4 C5 H2 120.029 1.50 +IC4 C1 C6 C5 119.970 1.50 +IC4 C1 C6 H3 119.849 1.50 +IC4 C5 C6 H3 120.181 1.50 +IC4 C3 C7 N8 121.470 1.50 +IC4 C3 C7 H4 119.355 1.50 +IC4 N8 C7 H4 119.175 1.51 +IC4 C7 N8 N9 114.623 1.50 +IC4 N8 N9 C10 119.278 2.42 +IC4 S12 C10 N9 121.746 3.00 +IC4 S12 C10 N11 120.623 3.00 +IC4 N9 C10 N11 117.631 3.00 +IC4 C10 N11 C16 122.001 3.00 +IC4 C10 N11 C17 122.001 3.00 +IC4 C16 N11 C17 115.999 1.63 +IC4 C15 O14 C1 117.201 1.50 +IC4 O14 C15 H9 109.437 1.50 +IC4 O14 C15 H10 109.437 1.50 +IC4 O14 C15 H11 109.437 1.50 +IC4 H9 C15 H10 109.501 1.55 +IC4 H9 C15 H11 109.501 1.55 +IC4 H10 C15 H11 109.501 1.55 +IC4 N11 C16 H12 109.472 1.50 +IC4 N11 C16 H13 109.472 1.50 +IC4 N11 C16 H14 109.472 1.50 +IC4 H12 C16 H13 109.430 1.62 +IC4 H12 C16 H14 109.430 1.62 +IC4 H13 C16 H14 109.430 1.62 +IC4 N11 C17 H15 109.472 1.50 +IC4 N11 C17 H16 109.472 1.50 +IC4 N11 C17 H17 109.472 1.50 +IC4 H15 C17 H16 109.430 1.62 +IC4 H15 C17 H17 109.430 1.62 +IC4 H16 C17 H17 109.430 1.62 +IC4 O13 CU1 S12 180.0 5.0 +IC4 O13 CU1 N8 90.0 5.0 +IC4 S12 CU1 N8 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +IC4 const_0 O14 C1 C2 O13 0.000 0.0 1 +IC4 sp2_sp2_1 C6 C1 O14 C15 180.000 5.0 2 +IC4 const_1 O14 C1 C6 C5 180.000 0.0 1 +IC4 sp2_sp3_1 C10 N11 C16 H12 0.000 20.0 6 +IC4 sp2_sp3_2 C10 N11 C17 H15 0.000 20.0 6 +IC4 sp2_sp3_3 H9 C15 O14 C1 -60.000 20.0 3 +IC4 const_2 O13 C2 C3 C7 0.000 0.0 1 +IC4 const_3 C7 C3 C4 C5 180.000 0.0 1 +IC4 sp2_sp2_2 C2 C3 C7 N8 180.000 5.0 2 +IC4 const_4 C3 C4 C5 C6 0.000 0.0 1 +IC4 const_5 C4 C5 C6 C1 0.000 0.0 1 +IC4 sp2_sp2_3 C3 C7 N8 N9 180.000 5.0 2 +IC4 sp2_sp2_4 C7 N8 N9 C10 180.000 5.0 2 +IC4 sp2_sp2_5 S12 C10 N9 N8 180.000 5.0 2 +IC4 sp2_sp2_6 S12 C10 N11 C16 0.000 5.0 2 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +IC4 plan-5 CU1 0.060 +IC4 plan-5 N8 0.060 +IC4 plan-5 C7 0.060 +IC4 plan-5 N9 0.060 +IC4 plan-1 C1 0.020 +IC4 plan-1 C2 0.020 +IC4 plan-1 C3 0.020 +IC4 plan-1 C4 0.020 +IC4 plan-1 C5 0.020 +IC4 plan-1 C6 0.020 +IC4 plan-1 C7 0.020 +IC4 plan-1 H1 0.020 +IC4 plan-1 H2 0.020 +IC4 plan-1 H3 0.020 +IC4 plan-1 O13 0.020 +IC4 plan-1 O14 0.020 +IC4 plan-2 C3 0.020 +IC4 plan-2 C7 0.020 +IC4 plan-2 H4 0.020 +IC4 plan-2 N8 0.020 +IC4 plan-3 C10 0.020 +IC4 plan-3 N11 0.020 +IC4 plan-3 N9 0.020 +IC4 plan-3 S12 0.020 +IC4 plan-4 C10 0.020 +IC4 plan-4 C16 0.020 +IC4 plan-4 C17 0.020 +IC4 plan-4 N11 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +IC4 ring-1 C1 YES +IC4 ring-1 C2 YES +IC4 ring-1 C3 YES +IC4 ring-1 C4 YES +IC4 ring-1 C5 YES +IC4 ring-1 C6 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +IC4 acedrg 311 'dictionary generator' +IC4 'acedrg_database' 12 'data source' +IC4 rdkit 2019.09.1 'Chemoinformatics tool' +IC4 servalcat 0.4.93 'optimization tool' +IC4 metalCoord 0.1.63 'metal coordination analysis' diff --git a/i/ICA.cif b/i/ICA.cif index 82d1350d5..77414be76 100644 --- a/i/ICA.cif +++ b/i/ICA.cif @@ -7,36 +7,37 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ICA ICA 'ISOCITRATE CALCIUM COMPLEX ' NON-POLYMER 18 14 . +ICA ICA "ISOCITRATE CALCIUM COMPLEX" NON-POLYMER 17 13 . data_comp_ICA loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ICA CA CA CA 0.000 0.000 0.000 0.000 -ICA O7 O O2 0.000 -2.257 0.987 0.325 -ICA C2 C CH1 0.000 -2.306 2.294 -0.277 -ICA H2 H H 0.000 -1.714 2.994 0.329 -ICA C1 C C 0.000 -1.718 2.213 -1.653 -ICA O2 O OC -0.500 -1.031 1.207 -1.937 -ICA O1 O OC -0.500 -1.993 3.138 -2.449 -ICA C3 C CH1 0.000 -3.672 2.789 -0.383 -ICA H3 H H 0.000 -3.748 3.469 -1.243 -ICA C6 C C 0.000 -4.690 1.604 -0.564 -ICA O6 O OC -0.500 -5.294 1.216 0.461 -ICA O5 O OC -0.500 -4.896 1.180 -1.723 -ICA C4 C CH2 0.000 -3.906 3.558 0.878 -ICA H41 H H 0.000 -2.894 3.794 1.215 -ICA H42 H H 0.000 -4.346 2.814 1.545 -ICA C5 C C 0.000 -4.685 4.716 0.890 -ICA O3 O OC -0.500 -4.242 5.827 1.255 -ICA O4 O OC -0.500 -5.758 4.642 0.252 +ICA CA CA CA CA 1.00 -84.316 -68.285 0.739 +ICA C1 C1 C C 0 -83.574 -66.018 3.360 +ICA C2 C2 C CH1 0 -83.510 -65.447 1.957 +ICA C3 C3 C CH1 0 -82.849 -64.056 1.899 +ICA C4 C4 C CH2 0 -83.040 -63.310 0.572 +ICA C5 C5 C C 0 -83.006 -61.795 0.707 +ICA C6 C6 C C 0 -81.361 -64.094 2.297 +ICA O1 O1 O O 0 -84.609 -65.763 4.020 +ICA O2 O2 O OC -1 -82.601 -66.697 3.768 +ICA O3 O3 O O 0 -84.090 -61.196 0.872 +ICA O4 O4 O OC -1 -81.898 -61.222 0.645 +ICA O5 O5 O O 0 -81.027 -63.530 3.365 +ICA O6 O6 O OC -1 -80.522 -64.676 1.563 +ICA O7 O7 O OC -1 -82.877 -66.367 1.072 +ICA H2 H2 H H 0 -84.435 -65.371 1.625 +ICA H3 H3 H H 0 -83.275 -63.514 2.598 +ICA H41 H41 H H 0 -83.900 -63.562 0.177 +ICA H42 H42 H H 0 -82.337 -63.583 -0.052 loop_ _chem_comp_tree.comp_id @@ -44,51 +45,74 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -ICA CA n/a O7 START -ICA O7 CA C2 . -ICA C2 O7 C3 . -ICA H2 C2 . . -ICA C1 C2 O1 . -ICA O2 C1 . . -ICA O1 C1 . . -ICA C3 C2 C4 . -ICA H3 C3 . . -ICA C6 C3 O5 . -ICA O6 C6 . . -ICA O5 C6 . . -ICA C4 C3 C5 . -ICA H41 C4 . . -ICA H42 C4 . . -ICA C5 C4 O4 . -ICA O3 C5 . . -ICA O4 C5 . END +ICA CA n/a O7 START +ICA O7 CA C2 . +ICA C2 O7 C3 . +ICA H2 C2 . . +ICA C1 C2 O1 . +ICA O2 C1 . . +ICA O1 C1 . . +ICA C3 C2 C4 . +ICA H3 C3 . . +ICA C6 C3 O5 . +ICA O6 C6 . . +ICA O5 C6 . . +ICA C4 C3 C5 . +ICA H41 C4 . . +ICA H42 C4 . . +ICA C5 C4 O4 . +ICA O3 C5 . . +ICA O4 C5 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ICA C1 C(CCHO)(O)2 +ICA C2 C(CCCH)(COO)(H)(O) +ICA C3 C(CCHH)(CCHO)(COO)(H) +ICA C4 C(CCCH)(COO)(H)2 +ICA C5 C(CCHH)(O)2 +ICA C6 C(CCCH)(O)2 +ICA O1 O(CCO) +ICA O2 O(CCO) +ICA O3 O(CCO) +ICA O4 O(CCO) +ICA O5 O(CCO) +ICA O6 O(CCO) +ICA O7 O(CCCH) +ICA H2 H(CCCO) +ICA H3 H(CC3) +ICA H41 H(CCCH) +ICA H42 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ICA C1 C2 single 1.500 0.020 1.500 0.020 -ICA O1 C1 deloc 1.250 0.020 1.250 0.020 -ICA O2 C1 deloc 1.250 0.020 1.250 0.020 -ICA C3 C2 single 1.524 0.020 1.524 0.020 -ICA C2 O7 single 1.426 0.020 1.426 0.020 -ICA H2 C2 single 1.089 0.010 0.989 0.005 -ICA C4 C3 single 1.524 0.020 1.524 0.020 -ICA C6 C3 single 1.500 0.020 1.500 0.020 -ICA H3 C3 single 1.089 0.010 0.989 0.005 -ICA C5 C4 single 1.510 0.020 1.510 0.020 -ICA H41 C4 single 1.089 0.010 0.989 0.005 -ICA H42 C4 single 1.089 0.010 0.989 0.005 -ICA O3 C5 deloc 1.250 0.020 1.250 0.020 -ICA O4 C5 deloc 1.250 0.020 1.250 0.020 -ICA O5 C6 deloc 1.250 0.020 1.250 0.020 -ICA O6 C6 deloc 1.250 0.020 1.250 0.020 -ICA O7 CA single 2.320 0.020 2.320 0.020 +ICA O7 CA SINGLE n 2.42 0.2 2.42 0.2 +ICA C1 C2 SINGLE n 1.507 0.0200 1.507 0.0200 +ICA C1 O1 DOUBLE n 1.253 0.0175 1.253 0.0175 +ICA C1 O2 SINGLE n 1.253 0.0175 1.253 0.0175 +ICA C2 C3 SINGLE n 1.527 0.0145 1.527 0.0145 +ICA C2 O7 SINGLE n 1.423 0.0115 1.423 0.0115 +ICA C3 C4 SINGLE n 1.526 0.0109 1.526 0.0109 +ICA C3 C6 SINGLE n 1.533 0.0111 1.533 0.0111 +ICA C4 C5 SINGLE n 1.521 0.0100 1.521 0.0100 +ICA C5 O3 DOUBLE n 1.249 0.0161 1.249 0.0161 +ICA C5 O4 SINGLE n 1.249 0.0161 1.249 0.0161 +ICA C6 O5 DOUBLE n 1.251 0.0183 1.251 0.0183 +ICA C6 O6 SINGLE n 1.251 0.0183 1.251 0.0183 +ICA C2 H2 SINGLE n 1.092 0.0100 0.984 0.0200 +ICA C3 H3 SINGLE n 1.092 0.0100 0.980 0.0180 +ICA C4 H41 SINGLE n 1.092 0.0100 0.978 0.0170 +ICA C4 H42 SINGLE n 1.092 0.0100 0.978 0.0170 loop_ _chem_comp_angle.comp_id @@ -97,34 +121,34 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ICA CA O7 C2 120.000 3.000 -ICA O7 C2 H2 109.470 3.000 -ICA O7 C2 C1 109.470 3.000 -ICA O7 C2 C3 109.470 3.000 -ICA H2 C2 C1 108.810 3.000 -ICA H2 C2 C3 108.340 3.000 -ICA C1 C2 C3 109.470 3.000 -ICA C2 C1 O2 118.500 3.000 -ICA C2 C1 O1 118.500 3.000 -ICA O2 C1 O1 123.000 3.000 -ICA C2 C3 H3 108.340 3.000 -ICA C2 C3 C6 109.470 3.000 -ICA C2 C3 C4 111.000 3.000 -ICA H3 C3 C6 108.810 3.000 -ICA H3 C3 C4 108.340 3.000 -ICA C6 C3 C4 109.470 3.000 -ICA C3 C6 O6 118.500 3.000 -ICA C3 C6 O5 118.500 3.000 -ICA O6 C6 O5 123.000 3.000 -ICA C3 C4 H41 109.470 3.000 -ICA C3 C4 H42 109.470 3.000 -ICA C3 C4 C5 109.470 3.000 -ICA H41 C4 H42 107.900 3.000 -ICA H41 C4 C5 109.470 3.000 -ICA H42 C4 C5 109.470 3.000 -ICA C4 C5 O3 118.500 3.000 -ICA C4 C5 O4 118.500 3.000 -ICA O3 C5 O4 123.000 3.000 +ICA CA O7 C2 109.47 5.0 +ICA C2 C1 O1 117.179 3.00 +ICA C2 C1 O2 117.179 3.00 +ICA O1 C1 O2 125.643 1.50 +ICA C1 C2 C3 113.903 3.00 +ICA C1 C2 O7 110.719 3.00 +ICA C1 C2 H2 108.474 1.50 +ICA C3 C2 O7 110.075 3.00 +ICA C3 C2 H2 109.127 1.50 +ICA O7 C2 H2 108.109 3.00 +ICA C2 C3 C4 111.740 3.00 +ICA C2 C3 C6 111.176 3.00 +ICA C2 C3 H3 108.246 1.71 +ICA C4 C3 C6 110.869 1.71 +ICA C4 C3 H3 108.031 1.50 +ICA C6 C3 H3 107.442 3.00 +ICA C3 C4 C5 114.026 3.00 +ICA C3 C4 H41 109.000 1.50 +ICA C3 C4 H42 109.000 1.50 +ICA C5 C4 H41 108.766 1.50 +ICA C5 C4 H42 108.766 1.50 +ICA H41 C4 H42 107.865 1.50 +ICA C4 C5 O3 118.114 1.61 +ICA C4 C5 O4 118.114 1.61 +ICA O3 C5 O4 123.772 1.82 +ICA C3 C6 O5 118.269 2.27 +ICA C3 C6 O6 118.269 2.27 +ICA O5 C6 O6 123.463 2.39 loop_ _chem_comp_tor.comp_id @@ -136,12 +160,11 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ICA var_1 CA O7 C2 C3 167.088 20.000 1 -ICA var_2 O7 C2 C1 O1 161.332 20.000 3 -ICA var_3 O7 C2 C3 C4 91.475 20.000 3 -ICA var_4 C2 C3 C6 O5 -85.675 20.000 3 -ICA var_5 C2 C3 C4 C5 144.299 20.000 3 -ICA var_6 C3 C4 C5 O4 44.699 20.000 3 +ICA sp2_sp3_1 O1 C1 C2 C3 0.000 20.0 6 +ICA sp3_sp3_1 C1 C2 C3 C4 180.000 10.0 3 +ICA sp3_sp3_2 C2 C3 C4 C5 180.000 10.0 3 +ICA sp2_sp3_2 O5 C6 C3 C2 0.000 20.0 6 +ICA sp2_sp3_3 O3 C5 C4 C3 120.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -151,8 +174,8 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -ICA chir_01 C2 C1 C3 O7 negativ -ICA chir_02 C3 C2 C4 C6 positiv +ICA chir_1 C2 O7 C1 C3 negative +ICA chir_2 C3 C6 C2 C4 positive loop_ _chem_comp_plane_atom.comp_id @@ -163,11 +186,22 @@ ICA plan-1 C1 0.020 ICA plan-1 C2 0.020 ICA plan-1 O1 0.020 ICA plan-1 O2 0.020 -ICA plan-2 C5 0.020 ICA plan-2 C4 0.020 +ICA plan-2 C5 0.020 ICA plan-2 O3 0.020 ICA plan-2 O4 0.020 -ICA plan-3 C6 0.020 ICA plan-3 C3 0.020 +ICA plan-3 C6 0.020 ICA plan-3 O5 0.020 ICA plan-3 O6 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ICA acedrg 311 'dictionary generator' +ICA 'acedrg_database' 12 'data source' +ICA rdkit 2019.09.1 'Chemoinformatics tool' +ICA servalcat 0.4.93 'optimization tool' +ICA metalCoord 0.1.63 'metal coordination analysis' diff --git a/i/ICE.cif b/i/ICE.cif new file mode 100644 index 000000000..b9f15d014 --- /dev/null +++ b/i/ICE.cif @@ -0,0 +1,132 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ICE ICE "iron-sulfur-molybdenum cluster with interstitial carbon" NON-POLYMER 9 0 . + +data_comp_ICE +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ICE FE1 FE1 FE FE 0.00 35.710 7.802 -11.846 +ICE MO1 MO1 MO MO 0.00 38.426 6.042 -5.397 +ICE FE2 FE2 FE FE 0.00 37.147 5.950 -11.126 +ICE FE3 FE3 FE FE 0.00 35.523 6.753 -9.617 +ICE FE4 FE4 FE FE 0.00 37.405 8.037 -10.062 +ICE FE5 FE5 FE FE 0.00 38.284 7.542 -7.917 +ICE FE6 FE6 FE FE 0.00 38.516 4.982 -8.121 +ICE FE7 FE7 FE FE 0.00 36.353 6.220 -7.465 +ICE CX CX C C -4.00 37.433 6.220 -9.131 +ICE S1A S1A S S -2.00 37.955 7.740 -12.224 +ICE S1B S1B S S -2.00 40.112 6.409 -7.263 +ICE S2A S2A S S -2.00 34.946 5.692 -11.516 +ICE S3A S3A S S -2.00 38.858 9.411 -9.030 +ICE S3B S3B S S -2.00 36.997 4.276 -6.537 +ICE S4A S4A S S -2.00 35.365 8.976 -9.926 +ICE S4B S4B S S -2.00 36.969 7.923 -6.131 +ICE S5A S5A S S -2.00 34.150 6.189 -7.925 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ICE FE1 S1A SING 2.28 0.04 2.28 0.04 +ICE FE1 S2A SING 2.27 0.04 2.27 0.04 +ICE FE1 S4A SING 2.28 0.04 2.28 0.04 +ICE FE2 CX SING 2.04 0.06 2.04 0.06 +ICE FE2 S1A SING 2.25 0.01 2.25 0.01 +ICE FE2 S2A SING 2.25 0.01 2.25 0.01 +ICE FE3 CX SING 2.04 0.06 2.04 0.06 +ICE FE3 S2A SING 2.25 0.01 2.25 0.01 +ICE FE3 S4A SING 2.25 0.01 2.25 0.01 +ICE FE3 S5A SING 2.25 0.01 2.25 0.01 +ICE FE4 CX SING 2.04 0.06 2.04 0.06 +ICE FE4 S1A SING 2.25 0.01 2.25 0.01 +ICE FE4 S3A SING 2.25 0.01 2.25 0.01 +ICE FE4 S4A SING 2.25 0.01 2.25 0.01 +ICE FE5 CX SING 2.04 0.06 2.04 0.06 +ICE FE5 S1B SING 2.25 0.01 2.25 0.01 +ICE FE5 S3A SING 2.25 0.01 2.25 0.01 +ICE FE5 S4B SING 2.25 0.01 2.25 0.01 +ICE FE6 CX SING 1.8 0.07 1.8 0.07 +ICE FE6 S1B SING 2.27 0.09 2.27 0.09 +ICE FE6 S3B SING 2.27 0.09 2.27 0.09 +ICE FE7 CX SING 2.04 0.06 2.04 0.06 +ICE FE7 S3B SING 2.25 0.01 2.25 0.01 +ICE FE7 S4B SING 2.25 0.01 2.25 0.01 +ICE FE7 S5A SING 2.25 0.01 2.25 0.01 +ICE MO1 S1B SING 2.42 0.1 2.42 0.1 +ICE MO1 S3B SING 2.42 0.1 2.42 0.1 +ICE MO1 S4B SING 2.42 0.1 2.42 0.1 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ICE acedrg 311 'dictionary generator' +ICE 'acedrg_database' 12 'data source' +ICE rdkit 2019.09.1 'Chemoinformatics tool' +ICE metalCoord 0.1.63 'metal coordination analysis' +ICE servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ICE S1A FE1 S2A 109.5 7.61 +ICE S1A FE1 S4A 109.5 7.61 +ICE S2A FE1 S4A 109.5 7.61 +ICE CX FE2 S1A 109.47 5.0 +ICE CX FE2 S2A 109.47 5.0 +ICE S1A FE2 S2A 109.47 5.0 +ICE CX FE3 S5A 109.47 5.0 +ICE CX FE3 S2A 109.47 5.0 +ICE CX FE3 S4A 109.47 5.0 +ICE S5A FE3 S2A 109.47 5.0 +ICE S5A FE3 S4A 109.47 5.0 +ICE S2A FE3 S4A 109.47 5.0 +ICE S3A FE4 CX 109.47 5.0 +ICE S3A FE4 S1A 109.47 5.0 +ICE S3A FE4 S4A 109.47 5.0 +ICE CX FE4 S1A 109.47 5.0 +ICE CX FE4 S4A 109.47 5.0 +ICE S1A FE4 S4A 109.47 5.0 +ICE S1B FE5 S3A 109.47 5.0 +ICE S1B FE5 CX 109.47 5.0 +ICE S1B FE5 S4B 109.47 5.0 +ICE S3A FE5 CX 109.47 5.0 +ICE S3A FE5 S4B 109.47 5.0 +ICE CX FE5 S4B 109.47 5.0 +ICE S3B FE6 S1B 120.0 5.0 +ICE S3B FE6 CX 90.0 5.0 +ICE S1B FE6 CX 90.0 5.0 +ICE S3B FE7 CX 109.47 5.0 +ICE S3B FE7 S4B 109.47 5.0 +ICE S3B FE7 S5A 109.47 5.0 +ICE CX FE7 S4B 109.47 5.0 +ICE CX FE7 S5A 109.47 5.0 +ICE S4B FE7 S5A 109.47 5.0 +ICE S3B MO1 S1B 90.0 5.0 +ICE S3B MO1 S4B 90.0 5.0 +ICE S1B MO1 S4B 90.0 5.0 diff --git a/i/ICG.cif b/i/ICG.cif new file mode 100644 index 000000000..69e882451 --- /dev/null +++ b/i/ICG.cif @@ -0,0 +1,141 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ICG ICG "iron-sulfur-molybdenum cluster with interstitial carbon with selenium incorporated" NON-POLYMER 10 0 . + +data_comp_ICG +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ICG FE1 FE1 FE FE 0.00 -12.124 7.572 62.361 +ICG MO1 MO1 MO MO 0.00 -15.132 5.770 56.207 +ICG FE2 FE2 FE FE 0.00 -13.535 5.934 61.320 +ICG FE3 FE3 FE FE 0.00 -11.685 6.931 60.115 +ICG FE4 FE4 FE FE 0.00 -13.675 8.269 60.694 +ICG FE5 FE5 FE FE 0.00 -14.762 7.594 58.478 +ICG FE6 FE6 FE FE 0.00 -14.620 5.276 59.110 +ICG FE7 FE7 FE FE 0.00 -12.787 6.266 57.903 +ICG CX CX C C -4.00 -13.569 6.595 59.672 +ICG S1A S1A S S -2.00 -14.380 7.608 62.727 +ICG S1B S1B S S -2.00 -16.552 6.252 58.241 +ICG S2A S2A S S -2.00 -11.282 5.526 61.826 +ICG S3A S3A S S -2.00 -15.140 9.537 59.550 +ICG S3B S3B S S -2.00 -13.513 4.208 57.357 +ICG S4A S4A S S -2.00 -11.579 9.088 60.747 +ICG S4B S4B S S -2.00 -13.686 7.788 56.512 +ICG S5A S5A S S -2.00 -10.567 6.460 58.219 +ICG SE2B SE2B SE SE -2.00 -14.943 3.916 61.140 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ICG FE1 S1A SING 2.28 0.04 2.28 0.04 +ICG FE1 S2A SING 2.27 0.04 2.27 0.04 +ICG FE1 S4A SING 2.28 0.04 2.28 0.04 +ICG MO1 S1B SING 2.42 0.1 2.42 0.1 +ICG MO1 S3B SING 2.42 0.1 2.42 0.1 +ICG MO1 S4B SING 2.42 0.1 2.42 0.1 +ICG FE2 CX SING 1.88 0.08 1.88 0.08 +ICG FE2 S1A SING 2.33 0.06 2.33 0.06 +ICG FE2 S2A SING 2.33 0.06 2.33 0.06 +ICG FE2 SE2B SING 2.45 0.05 2.45 0.05 +ICG FE3 CX SING 2.04 0.06 2.04 0.06 +ICG FE3 S2A SING 2.25 0.01 2.25 0.01 +ICG FE3 S4A SING 2.25 0.01 2.25 0.01 +ICG FE3 S5A SING 2.25 0.01 2.25 0.01 +ICG FE4 CX SING 2.04 0.06 2.04 0.06 +ICG FE4 S1A SING 2.25 0.01 2.25 0.01 +ICG FE4 S3A SING 2.25 0.01 2.25 0.01 +ICG FE4 S4A SING 2.25 0.01 2.25 0.01 +ICG FE5 CX SING 2.04 0.06 2.04 0.06 +ICG FE5 S1B SING 2.25 0.01 2.25 0.01 +ICG FE5 S3A SING 2.25 0.01 2.25 0.01 +ICG FE5 S4B SING 2.25 0.01 2.25 0.01 +ICG FE6 CX SING 1.88 0.08 1.88 0.08 +ICG FE6 S1B SING 2.33 0.06 2.33 0.06 +ICG FE6 S3B SING 2.33 0.06 2.33 0.06 +ICG FE6 SE2B SING 2.45 0.05 2.45 0.05 +ICG FE7 CX SING 2.04 0.06 2.04 0.06 +ICG FE7 S3B SING 2.25 0.01 2.25 0.01 +ICG FE7 S4B SING 2.25 0.01 2.25 0.01 +ICG FE7 S5A SING 2.25 0.01 2.25 0.01 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ICG acedrg 311 'dictionary generator' +ICG 'acedrg_database' 12 'data source' +ICG rdkit 2019.09.1 'Chemoinformatics tool' +ICG metalCoord 0.1.63 'metal coordination analysis' +ICG servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ICG S1A FE1 S2A 109.5 7.61 +ICG S1A FE1 S4A 109.5 7.61 +ICG S2A FE1 S4A 109.5 7.61 +ICG S1A FE2 S2A 109.47 5.0 +ICG S1A FE2 SE2B 109.47 5.0 +ICG S1A FE2 CX 109.47 5.0 +ICG S2A FE2 SE2B 109.47 5.0 +ICG S2A FE2 CX 109.47 5.0 +ICG SE2B FE2 CX 109.47 5.0 +ICG S2A FE3 CX 109.47 5.0 +ICG S2A FE3 S4A 109.47 5.0 +ICG S2A FE3 S5A 109.47 5.0 +ICG CX FE3 S4A 109.47 5.0 +ICG CX FE3 S5A 109.47 5.0 +ICG S4A FE3 S5A 109.47 5.0 +ICG S3A FE4 S1A 109.47 5.0 +ICG S3A FE4 CX 109.47 5.0 +ICG S3A FE4 S4A 109.47 5.0 +ICG S1A FE4 CX 109.47 5.0 +ICG S1A FE4 S4A 109.47 5.0 +ICG CX FE4 S4A 109.47 5.0 +ICG S1B FE5 S3A 109.47 5.0 +ICG S1B FE5 S4B 109.47 5.0 +ICG S1B FE5 CX 109.47 5.0 +ICG S3A FE5 S4B 109.47 5.0 +ICG S3A FE5 CX 109.47 5.0 +ICG S4B FE5 CX 109.47 5.0 +ICG S1B FE6 SE2B 109.47 5.0 +ICG S1B FE6 CX 109.47 5.0 +ICG S1B FE6 S3B 109.47 5.0 +ICG SE2B FE6 CX 109.47 5.0 +ICG SE2B FE6 S3B 109.47 5.0 +ICG CX FE6 S3B 109.47 5.0 +ICG S4B FE7 CX 109.47 5.0 +ICG S4B FE7 S5A 109.47 5.0 +ICG S4B FE7 S3B 109.47 5.0 +ICG CX FE7 S5A 109.47 5.0 +ICG CX FE7 S3B 109.47 5.0 +ICG S5A FE7 S3B 109.47 5.0 +ICG S1B MO1 S4B 90.0 5.0 +ICG S1B MO1 S3B 90.0 5.0 +ICG S4B MO1 S3B 90.0 5.0 diff --git a/i/ICH.cif b/i/ICH.cif new file mode 100644 index 000000000..41246c4fe --- /dev/null +++ b/i/ICH.cif @@ -0,0 +1,141 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ICH ICH "iron-sulfur-molybdenum cluster with interstitial carbon with selenium incorporated" NON-POLYMER 10 0 . + +data_comp_ICH +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ICH S1A S1A S S -2.00 -28.815 -7.523 57.793 +ICH FE1 FE1 FE FE 0.00 -30.319 -7.537 56.070 +ICH FE3 FE3 FE FE 0.00 -29.198 -6.938 54.077 +ICH S4A S4A S S -2.00 -29.863 -9.129 54.507 +ICH S2A S2A S S -2.00 -30.639 -5.463 55.162 +ICH FE2 FE2 FE FE 0.00 -28.558 -5.955 56.089 +ICH CX CX C C -4.00 -27.534 -6.712 54.785 +ICH FE6 FE6 FE FE 0.00 -26.395 -5.325 55.082 +ICH FE4 FE4 FE FE 0.00 -28.082 -8.198 55.687 +ICH FE5 FE5 FE FE 0.00 -25.923 -7.552 54.683 +ICH SE3A SE3A SE SE -2.00 -26.156 -9.719 55.816 +ICH S1B S1B S S -2.00 -24.328 -6.192 55.670 +ICH MO1 MO1 MO MO 0.00 -24.112 -5.703 53.202 +ICH S4B S4B S S -2.00 -25.354 -7.768 52.447 +ICH FE7 FE7 FE FE 0.00 -27.031 -6.301 53.086 +ICH SE5A SE5A SE SE -2.00 -29.030 -6.472 51.670 +ICH S3B S3B S S -2.00 -26.116 -4.172 53.092 +ICH SE2B SE2B SE SE -2.00 -27.380 -3.937 56.852 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ICH S1A FE1 SING 2.28 0.04 2.28 0.04 +ICH S1A FE2 SING 2.33 0.06 2.33 0.06 +ICH S1A FE4 SING 2.33 0.06 2.33 0.06 +ICH FE1 S4A SING 2.27 0.04 2.27 0.04 +ICH FE1 S2A SING 2.28 0.04 2.28 0.04 +ICH FE3 S4A SING 2.33 0.06 2.33 0.06 +ICH FE3 S2A SING 2.33 0.06 2.33 0.06 +ICH FE3 CX SING 1.88 0.08 1.88 0.08 +ICH FE3 SE5A SING 2.45 0.05 2.45 0.05 +ICH S4A FE4 SING 2.33 0.06 2.33 0.06 +ICH S2A FE2 SING 2.33 0.06 2.33 0.06 +ICH FE2 CX SING 1.88 0.08 1.88 0.08 +ICH FE2 SE2B SING 2.45 0.05 2.45 0.05 +ICH CX FE6 SING 1.88 0.08 1.88 0.08 +ICH CX FE4 SING 1.88 0.08 1.88 0.08 +ICH CX FE5 SING 1.88 0.08 1.88 0.08 +ICH CX FE7 SING 1.88 0.08 1.88 0.08 +ICH FE6 S1B SING 2.33 0.06 2.33 0.06 +ICH FE6 S3B SING 2.33 0.06 2.33 0.06 +ICH FE6 SE2B SING 2.45 0.05 2.45 0.05 +ICH FE4 SE3A SING 2.45 0.05 2.45 0.05 +ICH FE5 SE3A SING 2.45 0.05 2.45 0.05 +ICH FE5 S1B SING 2.33 0.06 2.33 0.06 +ICH FE5 S4B SING 2.33 0.06 2.33 0.06 +ICH S1B MO1 SING 2.42 0.1 2.42 0.1 +ICH MO1 S4B SING 2.42 0.1 2.42 0.1 +ICH MO1 S3B SING 2.42 0.1 2.42 0.1 +ICH S4B FE7 SING 2.33 0.06 2.33 0.06 +ICH FE7 SE5A SING 2.45 0.05 2.45 0.05 +ICH FE7 S3B SING 2.33 0.06 2.33 0.06 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ICH acedrg 311 'dictionary generator' +ICH 'acedrg_database' 12 'data source' +ICH rdkit 2019.09.1 'Chemoinformatics tool' +ICH metalCoord 0.1.63 'metal coordination analysis' +ICH servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ICH S1A FE1 S4A 109.5 7.61 +ICH S1A FE1 S2A 109.5 7.61 +ICH S4A FE1 S2A 109.5 7.61 +ICH SE2B FE2 S1A 109.47 5.0 +ICH SE2B FE2 S2A 109.47 5.0 +ICH SE2B FE2 CX 109.47 5.0 +ICH S1A FE2 S2A 109.47 5.0 +ICH S1A FE2 CX 109.47 5.0 +ICH S2A FE2 CX 109.47 5.0 +ICH S4A FE3 S2A 109.47 5.0 +ICH S4A FE3 CX 109.47 5.0 +ICH S4A FE3 SE5A 109.47 5.0 +ICH S2A FE3 CX 109.47 5.0 +ICH S2A FE3 SE5A 109.47 5.0 +ICH CX FE3 SE5A 109.47 5.0 +ICH S1A FE4 S4A 109.47 5.0 +ICH S1A FE4 CX 109.47 5.0 +ICH S1A FE4 SE3A 109.47 5.0 +ICH S4A FE4 CX 109.47 5.0 +ICH S4A FE4 SE3A 109.47 5.0 +ICH CX FE4 SE3A 109.47 5.0 +ICH CX FE5 S4B 109.47 5.0 +ICH CX FE5 SE3A 109.47 5.0 +ICH CX FE5 S1B 109.47 5.0 +ICH S4B FE5 SE3A 109.47 5.0 +ICH S4B FE5 S1B 109.47 5.0 +ICH SE3A FE5 S1B 109.47 5.0 +ICH CX FE6 S3B 109.47 5.0 +ICH CX FE6 S1B 109.47 5.0 +ICH CX FE6 SE2B 109.47 5.0 +ICH S3B FE6 S1B 109.47 5.0 +ICH S3B FE6 SE2B 109.47 5.0 +ICH S1B FE6 SE2B 109.47 5.0 +ICH S3B FE7 CX 109.47 5.0 +ICH S3B FE7 S4B 109.47 5.0 +ICH S3B FE7 SE5A 109.47 5.0 +ICH CX FE7 S4B 109.47 5.0 +ICH CX FE7 SE5A 109.47 5.0 +ICH S4B FE7 SE5A 109.47 5.0 +ICH S4B MO1 S3B 90.0 5.0 +ICH S4B MO1 S1B 90.0 5.0 +ICH S3B MO1 S1B 90.0 5.0 diff --git a/i/ICS.cif b/i/ICS.cif index d0de19ddb..d37ff0da1 100644 --- a/i/ICS.cif +++ b/i/ICS.cif @@ -7,36 +7,37 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ICS ICS 'iron-sulfur-molybdenum cluster with ' NON-POLYMER 24 18 . +ICS ICS "iron-sulfur-molybdenum cluster with interstitial carbon" NON-POLYMER 10 0 . data_comp_ICS loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ICS S4B S ST 0.000 37.233 7.647 -6.007 -ICS MO1 MO MO 0.000 38.496 5.661 -6.039 -ICS FE5 FE FE 0.000 38.418 7.624 -7.927 -ICS S3A S S2 0.000 38.808 9.571 -9.009 -ICS FE7 FE FE 0.000 36.259 6.217 -7.399 -ICS S5A S S2 0.000 34.095 6.479 -7.782 -ICS S3B S ST 0.000 37.015 4.121 -7.066 -ICS FE6 FE FE 0.000 38.247 5.097 -8.634 -ICS S2B S S2 0.000 38.464 3.989 -10.496 -ICS S1B S ST 0.000 40.057 6.076 -7.757 -ICS CX C C 0.000 37.113 6.680 -9.123 -ICS FE4 FE FE 0.000 37.369 8.343 -10.209 -ICS S1A S ST 0.000 38.056 7.476 -12.210 -ICS S4A S ST 0.000 35.200 9.011 -10.483 -ICS FE1 FE FE 0.000 35.753 7.581 -12.182 -ICS FE3 FE FE 0.000 35.212 6.916 -9.661 -ICS S2A S ST 0.000 35.107 5.531 -11.453 -ICS FE2 FE FE 0.000 37.274 5.788 -10.921 +ICS FE1 FE1 FE FE 0.00 35.858 7.524 -11.971 +ICS MO1 MO1 MO MO 0.00 38.643 5.625 -5.730 +ICS FE2 FE2 FE FE 0.00 37.214 5.854 -10.909 +ICS FE3 FE3 FE FE 0.00 35.286 6.915 -9.727 +ICS FE4 FE4 FE FE 0.00 37.332 8.256 -10.233 +ICS FE5 FE5 FE FE 0.00 38.356 7.549 -7.925 +ICS FE6 FE6 FE FE 0.00 38.239 5.161 -8.598 +ICS FE7 FE7 FE FE 0.00 36.322 6.216 -7.423 +ICS CX CX C C -4.00 37.124 6.660 -9.139 +ICS S1A S1A S S -2.00 38.130 7.468 -12.184 +ICS S1B S1B S S -2.00 40.082 6.118 -7.730 +ICS S2A S2A S S -2.00 35.060 5.456 -11.426 +ICS S2B S2B S S -2.00 38.495 4.042 -10.534 +ICS S3A S3A S S -2.00 38.762 9.484 -9.001 +ICS S3B S3B S S -2.00 37.056 4.135 -6.982 +ICS S4A S4A S S -2.00 35.237 9.058 -10.414 +ICS S4B S4B S S -2.00 37.230 7.687 -5.982 +ICS S5A S5A S S -2.00 34.125 6.446 -7.856 loop_ _chem_comp_bond.comp_id @@ -47,36 +48,47 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ICS FE1 S1A single 2.306 0.020 2.306 0.020 -ICS FE1 S2A single 2.270 0.020 2.270 0.020 -ICS FE1 S4A single 2.289 0.020 2.289 0.020 -ICS FE2 CX single 2.014 0.020 2.014 0.020 -ICS FE2 S1A single 2.263 0.020 2.263 0.020 -ICS FE2 S2A single 2.246 0.020 2.246 0.020 -ICS FE2 S2B single 2.210 0.020 2.210 0.020 -ICS FE3 CX single 1.980 0.020 1.980 0.020 -ICS S2A FE3 single 2.280 0.020 2.280 0.020 -ICS FE3 S4A single 2.251 0.020 2.251 0.020 -ICS FE3 S5A single 2.220 0.020 2.220 0.020 -ICS FE4 CX single 1.990 0.020 1.990 0.020 -ICS S1A FE4 single 2.286 0.020 2.286 0.020 -ICS FE4 S3A single 2.240 0.020 2.240 0.020 -ICS S4A FE4 single 2.286 0.020 2.286 0.020 -ICS FE5 CX single 2.006 0.020 2.006 0.020 -ICS FE5 S1B single 2.270 0.020 2.270 0.020 -ICS S3A FE5 single 2.261 0.020 2.261 0.020 -ICS FE5 S4B single 2.256 0.020 2.256 0.020 -ICS FE6 CX single 2.020 0.020 2.020 0.020 -ICS S1B FE6 single 2.237 0.020 2.237 0.020 -ICS S2B FE6 single 2.178 0.020 2.178 0.020 -ICS FE6 S3B single 2.220 0.020 2.220 0.020 -ICS CX FE7 single 2.000 0.020 2.000 0.020 -ICS S3B FE7 single 2.253 0.020 2.253 0.020 -ICS FE7 S4B single 2.221 0.020 2.221 0.020 -ICS S5A FE7 single 2.213 0.020 2.213 0.020 -ICS MO1 S1B single 2.358 0.020 2.358 0.020 -ICS MO1 S3B single 2.371 0.020 2.371 0.020 -ICS MO1 S4B single 2.354 0.020 2.354 0.020 +ICS FE1 S1A SING 2.28 0.04 2.28 0.04 +ICS FE1 S2A SING 2.28 0.04 2.28 0.04 +ICS FE1 S4A SING 2.27 0.04 2.27 0.04 +ICS FE2 CX SING 2.04 0.06 2.04 0.06 +ICS FE2 S1A SING 2.25 0.01 2.25 0.01 +ICS FE2 S2A SING 2.25 0.01 2.25 0.01 +ICS FE2 S2B SING 2.25 0.01 2.25 0.01 +ICS FE3 CX SING 2.04 0.06 2.04 0.06 +ICS FE3 S2A SING 2.25 0.01 2.25 0.01 +ICS FE3 S4A SING 2.25 0.01 2.25 0.01 +ICS FE3 S5A SING 2.25 0.01 2.25 0.01 +ICS FE4 CX SING 2.04 0.06 2.04 0.06 +ICS FE4 S1A SING 2.25 0.01 2.25 0.01 +ICS FE4 S3A SING 2.25 0.01 2.25 0.01 +ICS FE4 S4A SING 2.25 0.01 2.25 0.01 +ICS FE5 CX SING 2.04 0.06 2.04 0.06 +ICS FE5 S1B SING 2.25 0.01 2.25 0.01 +ICS FE5 S3A SING 2.25 0.01 2.25 0.01 +ICS FE5 S4B SING 2.25 0.01 2.25 0.01 +ICS FE6 CX SING 2.04 0.06 2.04 0.06 +ICS FE6 S1B SING 2.25 0.01 2.25 0.01 +ICS FE6 S2B SING 2.25 0.01 2.25 0.01 +ICS FE6 S3B SING 2.25 0.01 2.25 0.01 +ICS FE7 CX SING 2.04 0.06 2.04 0.06 +ICS FE7 S3B SING 2.25 0.01 2.25 0.01 +ICS FE7 S4B SING 2.25 0.01 2.25 0.01 +ICS FE7 S5A SING 2.25 0.01 2.25 0.01 +ICS MO1 S1B SING 2.42 0.1 2.42 0.1 +ICS MO1 S3B SING 2.42 0.1 2.42 0.1 +ICS MO1 S4B SING 2.42 0.1 2.42 0.1 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ICS acedrg 311 'dictionary generator' +ICS 'acedrg_database' 12 'data source' +ICS rdkit 2019.09.1 'Chemoinformatics tool' +ICS metalCoord 0.1.63 'metal coordination analysis' +ICS servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -85,147 +97,45 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ICS MO1 S4B FE5 72.610 3.000 -ICS MO1 S4B FE7 71.710 3.000 -ICS FE5 S4B FE7 71.990 3.000 -ICS S4B MO1 S1B 102.530 3.000 -ICS S4B MO1 S3B 102.380 3.000 -ICS S1B MO1 S3B 102.120 3.000 -ICS S4B FE5 S3A 119.490 3.000 -ICS S4B FE5 CX 100.470 3.000 -ICS S4B FE5 S1B 108.530 3.000 -ICS CX FE5 S1B 101.230 3.000 -ICS S3A FE5 CX 103.080 3.000 -ICS S3A FE5 S1B 119.970 3.000 -ICS FE5 S3A FE4 70.947 3.000 -ICS S4B FE7 S5A 117.570 3.000 -ICS S4B FE7 S3B 110.920 3.000 -ICS S4B FE7 CX 101.850 3.000 -ICS S5A FE7 S3B 117.830 3.000 -ICS S5A FE7 CX 103.870 3.000 -ICS S3B FE7 CX 101.660 3.000 -ICS FE7 S5A FE3 71.310 3.000 -ICS FE7 S3B FE6 71.250 3.000 -ICS FE7 S3B MO1 71.020 3.000 -ICS FE6 S3B MO1 71.250 3.000 -ICS S3B FE6 S2B 115.940 3.000 -ICS S3B FE6 S1B 110.860 3.000 -ICS S3B FE6 CX 105.140 3.000 -ICS S2B FE6 S1B 118.860 3.000 -ICS S2B FE6 CX 104.280 3.000 -ICS S1B FE6 CX 102.080 3.000 -ICS FE6 S2B FE2 72.070 3.000 -ICS FE6 S1B MO1 71.360 3.000 -ICS FE6 S1B FE5 71.540 3.000 -ICS MO1 S1B FE5 72.420 3.000 -ICS FE7 CX FE4 135.830 3.000 -ICS FE7 CX FE2 134.970 3.000 -ICS FE7 CX FE3 80.880 3.000 -ICS FE7 CX FE5 81.960 3.000 -ICS FE7 CX FE6 80.740 3.000 -ICS FE2 CX FE3 84.290 3.000 -ICS FE2 CX FE5 133.970 3.000 -ICS FE3 CX FE5 136.080 3.000 -ICS FE2 CX FE6 79.830 3.000 -ICS FE3 CX FE6 134.140 3.000 -ICS FE5 CX FE6 81.650 3.000 -ICS FE4 CX FE2 83.430 3.000 -ICS FE4 CX FE3 83.280 3.000 -ICS FE4 CX FE5 81.560 3.000 -ICS FE4 CX FE6 136.170 3.000 -ICS CX FE4 S1A 101.010 3.000 -ICS CX FE4 S4A 100.950 3.000 -ICS CX FE4 S3A 104.420 3.000 -ICS S1A FE4 S4A 106.820 3.000 -ICS S1A FE4 S3A 118.730 3.000 -ICS S4A FE4 S3A 121.220 3.000 -ICS FE4 S1A FE1 70.840 3.000 -ICS FE4 S1A FE2 71.410 3.000 -ICS FE1 S1A FE2 71.700 3.000 -ICS FE4 S4A FE1 70.970 3.000 -ICS FE4 S4A FE3 71.120 3.000 -ICS FE1 S4A FE3 71.950 3.000 -ICS S4A FE1 S1A 106.480 3.000 -ICS S4A FE1 S2A 104.970 3.000 -ICS S1A FE1 S2A 104.510 3.000 -ICS S4A FE3 S2A 105.570 3.000 -ICS S4A FE3 CX 102.260 3.000 -ICS S4A FE3 S5A 119.330 3.000 -ICS CX FE3 S5A 103.910 3.000 -ICS S2A FE3 CX 100.350 3.000 -ICS S2A FE3 S5A 121.610 3.000 -ICS FE3 S2A FE2 72.290 3.000 -ICS FE3 S2A FE1 71.960 3.000 -ICS FE2 S2A FE1 72.370 3.000 -ICS S2A FE2 CX 100.650 3.000 -ICS S2A FE2 S1A 106.030 3.000 -ICS S2A FE2 S2B 118.290 3.000 -ICS CX FE2 S1A 101.630 3.000 -ICS CX FE2 S2B 103.790 3.000 -ICS S1A FE2 S2B 122.640 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -ICS var_1 FE5 S4B MO1 S1B 0.000 20.000 3 -ICS var_2 FE5 S1B MO1 S4B 0.000 20.000 3 -ICS var_3 FE6 S3B MO1 S1B 0.000 20.000 3 -ICS var_4 HS4B S4B FE5 S3A 180.000 20.000 3 -ICS var_5 S4B FE5 CX FE7 -15.046 20.000 3 -ICS var_6 S4B FE5 S1B FE6 90.993 20.000 3 -ICS var_7 S4B FE5 S3A FE4 -110.122 20.000 3 -ICS var_8 MO1 S4B FE7 CX 0.000 20.000 3 -ICS var_9 FE3 S5A FE7 CX 0.000 20.000 3 -ICS var_10 FE6 S3B FE7 CX 0.000 20.000 3 -ICS var_11 FE7 S3B FE6 CX 0.000 20.000 3 -ICS var_12 FE7 CX FE6 S3B 0.000 20.000 3 -ICS var_13 FE2 S2B FE6 CX 0.000 20.000 3 -ICS var_14 MO1 S1B FE6 S3B 0.000 20.000 3 -ICS var_15 FE5 CX FE7 S4B 0.000 20.000 3 -ICS var_16 FE7 CX FE4 S4A -56.906 20.000 3 -ICS var_17 CX FE4 S3A FE5 0.575 20.000 3 -ICS var_18 CX FE4 S1A FE1 88.052 20.000 3 -ICS var_19 CX FE4 S4A FE3 -11.876 20.000 3 -ICS var_20 FE4 S4A FE1 S1A -16.915 20.000 3 -ICS var_21 S4A FE1 S1A FE4 16.945 20.000 3 -ICS var_22 S4A FE1 S2A FE3 -17.211 20.000 3 -ICS var_23 FE4 S4A FE3 S2A -93.147 20.000 3 -ICS var_24 S4A FE3 CX FE7 125.847 20.000 3 -ICS var_25 S4A FE3 S5A FE7 -113.908 20.000 3 -ICS var_26 S4A FE3 S2A FE2 94.358 20.000 3 -ICS var_27 FE3 S2A FE2 CX 11.883 20.000 3 -ICS var_28 S2A FE2 CX FE7 57.942 20.000 3 -ICS var_29 S2A FE2 S1A FE4 93.245 20.000 3 -ICS var_30 S2A FE2 S2B FE6 -111.650 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -ICS chir_01 CX FE2 FE3 FE4 positiv . . . . . -ICS chir_02 S1A FE1 FE2 FE4 positiv . . . . . -ICS chir_03 S1B MO1 FE5 FE6 positiv . . . . . -ICS chir_04 S2A FE1 FE2 FE3 negativ . . . . . -ICS chir_05 S3B MO1 FE6 FE7 positiv . . . . . -ICS chir_06 S4A FE1 FE3 FE4 negativ . . . . . -ICS chir_07 S4B MO1 FE5 FE7 negativ . . . . . -ICS chir_08 FE1 S4A S1A S2A both . . . . . -ICS chir_09 MO1 S4B . S1B cross4 S3B . . . . -ICS chir_10 FE6 CX . S3B cross3 S1B S2B . . . -ICS chir_11 FE7 CX . S4B cross3 S3B S5A . . . +ICS S2A FE1 S4A 109.5 7.61 +ICS S2A FE1 S1A 109.5 7.61 +ICS S4A FE1 S1A 109.5 7.61 +ICS S2B FE2 S2A 109.47 5.0 +ICS S2B FE2 S1A 109.47 5.0 +ICS S2B FE2 CX 109.47 5.0 +ICS S2A FE2 S1A 109.47 5.0 +ICS S2A FE2 CX 109.47 5.0 +ICS S1A FE2 CX 109.47 5.0 +ICS S2A FE3 S4A 109.47 5.0 +ICS S2A FE3 S5A 109.47 5.0 +ICS S2A FE3 CX 109.47 5.0 +ICS S4A FE3 S5A 109.47 5.0 +ICS S4A FE3 CX 109.47 5.0 +ICS S5A FE3 CX 109.47 5.0 +ICS S4A FE4 S1A 109.47 5.0 +ICS S4A FE4 CX 109.47 5.0 +ICS S4A FE4 S3A 109.47 5.0 +ICS S1A FE4 CX 109.47 5.0 +ICS S1A FE4 S3A 109.47 5.0 +ICS CX FE4 S3A 109.47 5.0 +ICS CX FE5 S4B 109.47 5.0 +ICS CX FE5 S1B 109.47 5.0 +ICS CX FE5 S3A 109.47 5.0 +ICS S4B FE5 S1B 109.47 5.0 +ICS S4B FE5 S3A 109.47 5.0 +ICS S1B FE5 S3A 109.47 5.0 +ICS CX FE6 S3B 109.47 5.0 +ICS CX FE6 S1B 109.47 5.0 +ICS CX FE6 S2B 109.47 5.0 +ICS S3B FE6 S1B 109.47 5.0 +ICS S3B FE6 S2B 109.47 5.0 +ICS S1B FE6 S2B 109.47 5.0 +ICS S3B FE7 S5A 109.47 5.0 +ICS S3B FE7 CX 109.47 5.0 +ICS S3B FE7 S4B 109.47 5.0 +ICS S5A FE7 CX 109.47 5.0 +ICS S5A FE7 S4B 109.47 5.0 +ICS CX FE7 S4B 109.47 5.0 +ICS S4B MO1 S3B 90.0 5.0 +ICS S4B MO1 S1B 90.0 5.0 +ICS S3B MO1 S1B 90.0 5.0 diff --git a/i/ICZ.cif b/i/ICZ.cif new file mode 100644 index 000000000..c4e8cc242 --- /dev/null +++ b/i/ICZ.cif @@ -0,0 +1,123 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ICZ ICZ "iron-sulfur-molybdenum cluster with interstitial carbon" NON-POLYMER 8 0 . + +data_comp_ICZ +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ICZ CX CX C C -4.00 33.579 124.625 117.361 +ICZ S1A S1A S S -2.00 33.671 124.507 113.886 +ICZ S1B S1B S S -2.00 32.789 121.237 117.363 +ICZ S2A S2A S S -2.00 31.890 127.177 115.708 +ICZ S2B S2B S S -2.00 30.594 123.734 115.750 +ICZ S3B S3B S S -2.00 30.967 123.614 119.425 +ICZ S4A S4A S S -2.00 35.653 126.986 115.936 +ICZ S4B S4B S S -2.00 34.502 122.885 120.184 +ICZ FE1 FE1 FE FE 0.00 33.815 126.663 114.618 +ICZ FE2 FE2 FE FE 0.00 32.454 124.999 115.713 +ICZ FE3 FE3 FE FE 0.00 33.671 126.486 117.043 +ICZ FE4 FE4 FE FE 0.00 34.776 124.833 115.913 +ICZ FE5 FE5 FE FE 0.00 34.273 122.943 117.884 +ICZ FE6 FE6 FE FE 0.00 32.014 123.347 117.452 +ICZ FE7 FE7 FE FE 0.00 33.119 124.448 119.190 +ICZ MO1 MO1 MO MO 0.00 32.382 121.589 119.804 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ICZ CX FE2 SING 2.04 0.06 2.04 0.06 +ICZ CX FE3 SING 1.88 0.08 1.88 0.08 +ICZ CX FE4 SING 1.88 0.08 1.88 0.08 +ICZ CX FE5 SING 1.88 0.08 1.88 0.08 +ICZ CX FE6 SING 2.04 0.06 2.04 0.06 +ICZ CX FE7 SING 1.88 0.08 1.88 0.08 +ICZ S1A FE1 SING 2.28 0.04 2.28 0.04 +ICZ S1A FE2 SING 2.25 0.01 2.25 0.01 +ICZ S1A FE4 SING 2.33 0.06 2.33 0.06 +ICZ S1B FE5 SING 2.33 0.06 2.33 0.06 +ICZ S1B FE6 SING 2.25 0.01 2.25 0.01 +ICZ S1B MO1 SING 2.42 0.1 2.42 0.1 +ICZ S2A FE1 SING 2.27 0.04 2.27 0.04 +ICZ S2A FE2 SING 2.25 0.01 2.25 0.01 +ICZ S2A FE3 SING 2.33 0.06 2.33 0.06 +ICZ S2B FE2 SING 2.25 0.01 2.25 0.01 +ICZ S2B FE6 SING 2.25 0.01 2.25 0.01 +ICZ S3B FE6 SING 2.25 0.01 2.25 0.01 +ICZ S3B FE7 SING 2.33 0.06 2.33 0.06 +ICZ S3B MO1 SING 2.42 0.1 2.42 0.1 +ICZ S4A FE1 SING 2.28 0.04 2.28 0.04 +ICZ S4A FE3 SING 2.33 0.06 2.33 0.06 +ICZ S4A FE4 SING 2.33 0.06 2.33 0.06 +ICZ S4B FE5 SING 2.33 0.06 2.33 0.06 +ICZ S4B FE7 SING 2.33 0.06 2.33 0.06 +ICZ S4B MO1 SING 2.42 0.1 2.42 0.1 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ICZ acedrg 311 'dictionary generator' +ICZ 'acedrg_database' 12 'data source' +ICZ rdkit 2019.09.1 'Chemoinformatics tool' +ICZ metalCoord 0.1.63 'metal coordination analysis' +ICZ servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ICZ S1A FE1 S2A 109.5 7.61 +ICZ S1A FE1 S4A 109.5 7.61 +ICZ S2A FE1 S4A 109.5 7.61 +ICZ S2B FE2 S1A 109.47 5.0 +ICZ S2B FE2 S2A 109.47 5.0 +ICZ S2B FE2 CX 109.47 5.0 +ICZ S1A FE2 S2A 109.47 5.0 +ICZ S1A FE2 CX 109.47 5.0 +ICZ S2A FE2 CX 109.47 5.0 +ICZ S2A FE3 S4A 109.47 5.0 +ICZ S2A FE3 CX 109.47 5.0 +ICZ S4A FE3 CX 109.47 5.0 +ICZ S1A FE4 S4A 109.47 5.0 +ICZ S1A FE4 CX 109.47 5.0 +ICZ S4A FE4 CX 109.47 5.0 +ICZ S1B FE5 CX 109.47 5.0 +ICZ S1B FE5 S4B 109.47 5.0 +ICZ CX FE5 S4B 109.47 5.0 +ICZ S2B FE6 S1B 109.47 5.0 +ICZ S2B FE6 S3B 109.47 5.0 +ICZ S2B FE6 CX 109.47 5.0 +ICZ S1B FE6 S3B 109.47 5.0 +ICZ S1B FE6 CX 109.47 5.0 +ICZ S3B FE6 CX 109.47 5.0 +ICZ S3B FE7 CX 109.47 5.0 +ICZ S3B FE7 S4B 109.47 5.0 +ICZ CX FE7 S4B 109.47 5.0 +ICZ S1B MO1 S3B 90.0 5.0 +ICZ S1B MO1 S4B 90.0 5.0 +ICZ S3B MO1 S4B 90.0 5.0 diff --git a/i/IHW.cif b/i/IHW.cif new file mode 100644 index 000000000..3880b8577 --- /dev/null +++ b/i/IHW.cif @@ -0,0 +1,463 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +IHW IHW "tungstate cluster" NON-POLYMER 58 0 . + +data_comp_IHW +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +IHW W3 W3 W W 0.00 116.084 119.154 159.928 +IHW W4 W4 W W 0.00 113.503 118.299 159.655 +IHW W5 W5 W W 0.00 116.140 119.525 156.535 +IHW W6 W6 W W 0.00 113.759 118.249 156.265 +IHW W7 W7 W W 0.00 116.242 116.354 161.974 +IHW W8 W8 W W 0.00 114.831 116.447 153.693 +IHW O31 O31 O O -1 118.632 118.461 161.648 +IHW O32 O32 O O -2.00 116.018 119.814 158.284 +IHW O33 O33 O O -1 116.632 120.566 160.783 +IHW O34 O34 O O -2.00 114.426 119.679 160.192 +IHW O35 O35 O O -2.00 115.140 117.827 159.386 +IHW O36 O36 O O -2.00 116.647 117.834 161.014 +IHW O41 O41 O O -1 111.888 118.944 159.676 +IHW O42 O42 O O -2.00 113.317 116.582 156.548 +IHW O43 O43 O O -2.00 113.386 118.562 157.937 +IHW O44 O44 O O -1 113.169 118.074 161.339 +IHW O51 O51 O O -2.00 116.548 119.050 154.892 +IHW O52 O52 O O -1 116.633 121.164 156.225 +IHW O54 O54 O O -2.00 114.473 119.840 156.102 +IHW O55 O55 O O -2.00 115.416 117.964 156.673 +IHW O61 O61 O O -2.00 114.022 117.673 154.638 +IHW O63 O63 O O -1 112.168 118.790 155.814 +IHW O71 O71 O O -1 116.004 114.947 162.969 +IHW O81 O81 O O -2.00 115.700 117.712 152.856 +IHW W32 W32 W W 0.00 118.664 115.217 160.021 +IHW W42 W42 W W 0.00 118.835 117.884 160.028 +IHW W52 W52 W W 0.00 118.915 115.015 156.650 +IHW W62 W62 W W 0.00 119.001 117.702 156.591 +IHW W82 W82 W W 0.00 117.161 117.799 153.815 +IHW O312 O312 O O -1 119.725 114.025 160.714 +IHW O322 O322 O O -2.00 119.211 114.927 158.378 +IHW O332 O332 O O -2.00 117.547 113.903 159.781 +IHW O342 O342 O O -2.00 119.799 116.483 160.437 +IHW O352 O352 O O -2.00 117.682 116.626 159.809 +IHW O362 O362 O O -2.00 117.624 115.446 161.397 +IHW O412 O412 O O -1 120.210 118.949 160.062 +IHW O422 O422 O O -2.00 117.746 119.096 159.494 +IHW O432 O432 O O -2.00 119.229 117.825 158.323 +IHW O512 O512 O O -2.00 118.419 114.929 154.973 +IHW O522 O522 O O -1 120.117 113.789 156.369 +IHW O542 O542 O O -2.00 120.046 116.318 156.363 +IHW O552 O552 O O -2.00 117.914 116.399 156.941 +IHW O612 O612 O O -2.00 118.524 117.805 154.912 +IHW O632 O632 O O -2.00 117.776 118.939 156.654 +IHW O712 O712 O O -1 115.223 117.188 163.107 +IHW O812 O812 O O -2.00 115.646 115.139 152.869 +IHW W33 W33 W W 0.00 113.850 114.998 159.821 +IHW W43 W43 W W 0.00 115.877 113.433 159.869 +IHW W53 W53 W W 0.00 113.626 114.867 156.423 +IHW W63 W63 W W 0.00 115.952 113.403 156.459 +IHW W83 W83 W W 0.00 117.116 115.078 153.810 +IHW O313 O313 O O -1 112.344 114.750 160.656 +IHW O323 O323 O O -2.00 113.346 114.680 158.159 +IHW O333 O333 O O -2.00 113.206 116.592 159.507 +IHW O343 O343 O O -2.00 114.154 113.297 160.078 +IHW O353 O353 O O -2.00 115.482 115.004 159.294 +IHW O363 O363 O O -2.00 114.870 115.586 161.143 +IHW O413 O413 O O -1 116.164 111.792 160.371 +IHW O423 O423 O O -2.00 117.593 113.887 156.803 +IHW O433 O433 O O -2.00 115.827 113.020 158.166 +IHW O443 O443 O O -2.00 115.938 114.121 161.469 +IHW O513 O513 O O -2.00 113.949 115.372 154.772 +IHW O523 O523 O O -1 111.980 114.458 156.033 +IHW O543 O543 O O -2.00 114.230 113.240 156.166 +IHW O553 O553 O O -2.00 115.330 115.006 156.640 +IHW O613 O613 O O -2.00 116.407 113.840 154.826 +IHW O633 O633 O O -1 116.321 111.740 156.107 +IHW O634 O634 O O -1 120.301 118.827 156.321 +IHW O713 O713 O O -1 117.283 116.667 163.334 +IHW O813 O813 O O -1 113.535 116.449 152.532 +IHW O903 O903 O O -2.00 117.865 116.429 152.984 +IHW O913 O913 O O -2.00 116.349 116.451 154.539 +IHW O923 O923 O O -1 117.841 113.899 152.756 +IHW O933 O933 O O -1 117.911 118.961 152.758 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +IHW W3 O32 SING 1.74 0.03 1.74 0.03 +IHW W3 O33 SING 1.74 0.03 1.74 0.03 +IHW W3 O34 SING 1.74 0.03 1.74 0.03 +IHW W3 O35 SING 1.74 0.03 1.74 0.03 +IHW W3 O36 SING 1.74 0.03 1.74 0.03 +IHW W3 O422 SING 1.74 0.03 1.74 0.03 +IHW W4 O34 SING 1.74 0.03 1.74 0.03 +IHW W4 O35 SING 1.74 0.03 1.74 0.03 +IHW W4 O41 SING 1.74 0.03 1.74 0.03 +IHW W4 O43 SING 1.74 0.03 1.74 0.03 +IHW W4 O44 SING 1.74 0.03 1.74 0.03 +IHW W4 O333 SING 1.74 0.03 1.74 0.03 +IHW W5 O32 SING 1.74 0.03 1.74 0.03 +IHW W5 O51 SING 1.74 0.03 1.74 0.03 +IHW W5 O52 SING 1.74 0.03 1.74 0.03 +IHW W5 O54 SING 1.74 0.03 1.74 0.03 +IHW W5 O55 SING 1.74 0.03 1.74 0.03 +IHW W5 O632 SING 1.74 0.03 1.74 0.03 +IHW W6 O42 SING 1.74 0.03 1.74 0.03 +IHW W6 O43 SING 1.74 0.03 1.74 0.03 +IHW W6 O54 SING 1.74 0.03 1.74 0.03 +IHW W6 O55 SING 1.74 0.03 1.74 0.03 +IHW W6 O61 SING 1.74 0.03 1.74 0.03 +IHW W6 O63 SING 1.74 0.03 1.74 0.03 +IHW W7 O36 SING 1.74 0.03 1.74 0.03 +IHW W7 O71 SING 1.74 0.03 1.74 0.03 +IHW W7 O362 SING 1.74 0.03 1.74 0.03 +IHW W7 O712 SING 1.74 0.03 1.74 0.03 +IHW W7 O363 SING 1.74 0.03 1.74 0.03 +IHW W7 O443 SING 2.300 0.04 2.300 0.04 +IHW W7 O713 SING 1.74 0.03 1.74 0.03 +IHW W8 O61 SING 1.74 0.03 1.74 0.03 +IHW W8 O81 SING 1.74 0.03 1.74 0.03 +IHW W8 O812 SING 1.74 0.03 1.74 0.03 +IHW W8 O513 SING 1.74 0.03 1.74 0.03 +IHW W8 O813 SING 1.74 0.03 1.74 0.03 +IHW W8 O913 SING 1.74 0.03 1.74 0.03 +IHW O31 W42 SING 1.74 0.03 1.74 0.03 +IHW O36 W42 SING 2.300 0.04 2.300 0.04 +IHW O42 W53 SING 1.74 0.03 1.74 0.03 +IHW O51 W82 SING 1.74 0.03 1.74 0.03 +IHW O81 W82 SING 1.74 0.03 1.74 0.03 +IHW W32 O312 SING 1.74 0.03 1.74 0.03 +IHW W32 O322 SING 1.74 0.03 1.74 0.03 +IHW W32 O332 SING 1.74 0.03 1.74 0.03 +IHW W32 O342 SING 1.74 0.03 1.74 0.03 +IHW W32 O352 SING 1.74 0.03 1.74 0.03 +IHW W32 O362 SING 1.74 0.03 1.74 0.03 +IHW W42 O342 SING 1.74 0.03 1.74 0.03 +IHW W42 O352 SING 1.74 0.03 1.74 0.03 +IHW W42 O412 SING 1.74 0.03 1.74 0.03 +IHW W42 O422 SING 1.74 0.03 1.74 0.03 +IHW W42 O432 SING 1.74 0.03 1.74 0.03 +IHW W52 O322 SING 1.74 0.03 1.74 0.03 +IHW W52 O512 SING 1.74 0.03 1.74 0.03 +IHW W52 O522 SING 1.74 0.03 1.74 0.03 +IHW W52 O542 SING 1.74 0.03 1.74 0.03 +IHW W52 O552 SING 1.74 0.03 1.74 0.03 +IHW W52 O423 SING 1.74 0.03 1.74 0.03 +IHW W62 O432 SING 1.74 0.03 1.74 0.03 +IHW W62 O542 SING 1.74 0.03 1.74 0.03 +IHW W62 O552 SING 1.74 0.03 1.74 0.03 +IHW W62 O612 SING 1.74 0.03 1.74 0.03 +IHW W62 O632 SING 1.74 0.03 1.74 0.03 +IHW W62 O634 SING 1.74 0.03 1.74 0.03 +IHW W82 O612 SING 1.74 0.03 1.74 0.03 +IHW W82 O903 SING 1.74 0.03 1.74 0.03 +IHW W82 O913 SING 1.74 0.03 1.74 0.03 +IHW W82 O933 SING 1.74 0.03 1.74 0.03 +IHW O332 W43 SING 1.74 0.03 1.74 0.03 +IHW O512 W83 SING 1.74 0.03 1.74 0.03 +IHW O812 W83 SING 1.74 0.03 1.74 0.03 +IHW W33 O313 SING 1.74 0.03 1.74 0.03 +IHW W33 O323 SING 1.74 0.03 1.74 0.03 +IHW W33 O333 SING 1.74 0.03 1.74 0.03 +IHW W33 O343 SING 1.74 0.03 1.74 0.03 +IHW W33 O353 SING 1.74 0.03 1.74 0.03 +IHW W33 O363 SING 1.74 0.03 1.74 0.03 +IHW W43 O343 SING 1.74 0.03 1.74 0.03 +IHW W43 O353 SING 1.74 0.03 1.74 0.03 +IHW W43 O413 SING 1.74 0.03 1.74 0.03 +IHW W43 O433 SING 1.74 0.03 1.74 0.03 +IHW W43 O443 SING 1.74 0.03 1.74 0.03 +IHW W53 O323 SING 1.74 0.03 1.74 0.03 +IHW W53 O513 SING 1.74 0.03 1.74 0.03 +IHW W53 O523 SING 1.74 0.03 1.74 0.03 +IHW W53 O543 SING 1.74 0.03 1.74 0.03 +IHW W53 O553 SING 1.74 0.03 1.74 0.03 +IHW W63 O423 SING 1.74 0.03 1.74 0.03 +IHW W63 O433 SING 1.74 0.03 1.74 0.03 +IHW W63 O543 SING 1.74 0.03 1.74 0.03 +IHW W63 O553 SING 1.74 0.03 1.74 0.03 +IHW W63 O613 SING 1.74 0.03 1.74 0.03 +IHW W63 O633 SING 1.74 0.03 1.74 0.03 +IHW W83 O613 SING 1.74 0.03 1.74 0.03 +IHW W83 O903 SING 1.74 0.03 1.74 0.03 +IHW W83 O913 SING 1.74 0.03 1.74 0.03 +IHW W83 O923 SING 1.74 0.03 1.74 0.03 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +IHW acedrg 311 'dictionary generator' +IHW 'acedrg_database' 12 'data source' +IHW rdkit 2019.09.1 'Chemoinformatics tool' +IHW metalCoord 0.1.63 'metal coordination analysis' +IHW servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +IHW O32 W3 O33 89.68 7.0 +IHW O32 W3 O34 89.68 7.0 +IHW O32 W3 O35 89.68 7.0 +IHW O32 W3 O36 168.94 8.32 +IHW O32 W3 O422 89.68 7.0 +IHW O33 W3 O34 89.68 7.0 +IHW O33 W3 O35 168.94 8.32 +IHW O33 W3 O36 89.68 7.0 +IHW O33 W3 O422 89.68 7.0 +IHW O34 W3 O35 89.68 7.0 +IHW O34 W3 O36 89.68 7.0 +IHW O34 W3 O422 168.32 7.43 +IHW O35 W3 O36 89.68 7.0 +IHW O35 W3 O422 89.68 7.0 +IHW O36 W3 O422 89.68 7.0 +IHW O312 W32 O322 89.68 7.0 +IHW O312 W32 O332 89.68 7.0 +IHW O312 W32 O342 89.68 7.0 +IHW O312 W32 O352 168.94 8.32 +IHW O312 W32 O362 89.68 7.0 +IHW O322 W32 O332 89.68 7.0 +IHW O322 W32 O342 89.68 7.0 +IHW O322 W32 O352 89.68 7.0 +IHW O322 W32 O362 168.94 8.32 +IHW O332 W32 O342 168.32 7.43 +IHW O332 W32 O352 89.68 7.0 +IHW O332 W32 O362 89.68 7.0 +IHW O342 W32 O352 89.68 7.0 +IHW O342 W32 O362 89.68 7.0 +IHW O352 W32 O362 89.68 7.0 +IHW O313 W33 O323 89.68 7.0 +IHW O313 W33 O333 89.68 7.0 +IHW O313 W33 O343 89.68 7.0 +IHW O313 W33 O353 168.94 8.32 +IHW O313 W33 O363 89.68 7.0 +IHW O323 W33 O333 89.68 7.0 +IHW O323 W33 O343 89.68 7.0 +IHW O323 W33 O353 89.68 7.0 +IHW O323 W33 O363 168.94 8.32 +IHW O333 W33 O343 168.32 7.43 +IHW O333 W33 O353 89.68 7.0 +IHW O333 W33 O363 89.68 7.0 +IHW O343 W33 O353 89.68 7.0 +IHW O343 W33 O363 89.68 7.0 +IHW O353 W33 O363 89.68 7.0 +IHW O34 W4 O35 89.68 7.0 +IHW O34 W4 O41 89.68 7.0 +IHW O34 W4 O43 89.68 7.0 +IHW O34 W4 O44 89.68 7.0 +IHW O34 W4 O333 168.94 8.32 +IHW O35 W4 O41 168.94 8.32 +IHW O35 W4 O43 89.68 7.0 +IHW O35 W4 O44 89.68 7.0 +IHW O35 W4 O333 89.68 7.0 +IHW O41 W4 O43 89.68 7.0 +IHW O41 W4 O44 89.68 7.0 +IHW O41 W4 O333 89.68 7.0 +IHW O43 W4 O44 168.32 7.43 +IHW O43 W4 O333 89.68 7.0 +IHW O44 W4 O333 89.68 7.0 +IHW O31 W42 O342 89.68 7.0 +IHW O31 W42 O352 89.68 7.0 +IHW O31 W42 O412 89.68 7.0 +IHW O31 W42 O422 89.68 7.0 +IHW O31 W42 O432 168.94 8.32 +IHW O342 W42 O352 89.68 7.0 +IHW O342 W42 O412 89.68 7.0 +IHW O342 W42 O422 168.94 8.32 +IHW O342 W42 O432 89.68 7.0 +IHW O352 W42 O412 168.32 7.43 +IHW O352 W42 O422 89.68 7.0 +IHW O352 W42 O432 89.68 7.0 +IHW O412 W42 O422 89.68 7.0 +IHW O412 W42 O432 89.68 7.0 +IHW O422 W42 O432 89.68 7.0 +IHW O332 W43 O343 168.94 8.32 +IHW O332 W43 O353 89.68 7.0 +IHW O332 W43 O413 89.68 7.0 +IHW O332 W43 O433 89.68 7.0 +IHW O332 W43 O443 89.68 7.0 +IHW O343 W43 O353 89.68 7.0 +IHW O343 W43 O413 89.68 7.0 +IHW O343 W43 O433 89.68 7.0 +IHW O343 W43 O443 89.68 7.0 +IHW O353 W43 O413 168.94 8.32 +IHW O353 W43 O433 89.68 7.0 +IHW O353 W43 O443 89.68 7.0 +IHW O413 W43 O433 89.68 7.0 +IHW O413 W43 O443 89.68 7.0 +IHW O433 W43 O443 168.32 7.43 +IHW O32 W5 O51 168.94 8.32 +IHW O32 W5 O52 89.68 7.0 +IHW O32 W5 O54 89.68 7.0 +IHW O32 W5 O55 89.68 7.0 +IHW O32 W5 O632 89.68 7.0 +IHW O51 W5 O52 89.68 7.0 +IHW O51 W5 O54 89.68 7.0 +IHW O51 W5 O55 89.68 7.0 +IHW O51 W5 O632 89.68 7.0 +IHW O52 W5 O54 89.68 7.0 +IHW O52 W5 O55 168.94 8.32 +IHW O52 W5 O632 89.68 7.0 +IHW O54 W5 O55 89.68 7.0 +IHW O54 W5 O632 168.32 7.43 +IHW O55 W5 O632 89.68 7.0 +IHW O322 W52 O512 168.94 8.32 +IHW O322 W52 O522 89.68 7.0 +IHW O322 W52 O542 89.68 7.0 +IHW O322 W52 O552 89.68 7.0 +IHW O322 W52 O423 89.68 7.0 +IHW O512 W52 O522 89.68 7.0 +IHW O512 W52 O542 89.68 7.0 +IHW O512 W52 O552 89.68 7.0 +IHW O512 W52 O423 89.68 7.0 +IHW O522 W52 O542 89.68 7.0 +IHW O522 W52 O552 168.94 8.32 +IHW O522 W52 O423 89.68 7.0 +IHW O542 W52 O552 89.68 7.0 +IHW O542 W52 O423 168.32 7.43 +IHW O552 W52 O423 89.68 7.0 +IHW O42 W53 O323 89.68 7.0 +IHW O42 W53 O513 89.68 7.0 +IHW O42 W53 O523 89.68 7.0 +IHW O42 W53 O543 168.94 8.32 +IHW O42 W53 O553 89.68 7.0 +IHW O323 W53 O513 168.94 8.32 +IHW O323 W53 O523 89.68 7.0 +IHW O323 W53 O543 89.68 7.0 +IHW O323 W53 O553 89.68 7.0 +IHW O513 W53 O523 89.68 7.0 +IHW O513 W53 O543 89.68 7.0 +IHW O513 W53 O553 89.68 7.0 +IHW O523 W53 O543 89.68 7.0 +IHW O523 W53 O553 168.32 7.43 +IHW O543 W53 O553 89.68 7.0 +IHW O42 W6 O43 89.68 7.0 +IHW O42 W6 O54 168.94 8.32 +IHW O42 W6 O55 89.68 7.0 +IHW O42 W6 O61 89.68 7.0 +IHW O42 W6 O63 89.68 7.0 +IHW O43 W6 O54 89.68 7.0 +IHW O43 W6 O55 89.68 7.0 +IHW O43 W6 O61 168.94 8.32 +IHW O43 W6 O63 89.68 7.0 +IHW O54 W6 O55 89.68 7.0 +IHW O54 W6 O61 89.68 7.0 +IHW O54 W6 O63 89.68 7.0 +IHW O55 W6 O61 89.68 7.0 +IHW O55 W6 O63 168.32 7.43 +IHW O61 W6 O63 89.68 7.0 +IHW O432 W62 O542 89.68 7.0 +IHW O432 W62 O552 89.68 7.0 +IHW O432 W62 O612 168.94 8.32 +IHW O432 W62 O632 89.68 7.0 +IHW O432 W62 O634 89.68 7.0 +IHW O542 W62 O552 89.68 7.0 +IHW O542 W62 O612 89.68 7.0 +IHW O542 W62 O632 168.94 8.32 +IHW O542 W62 O634 89.68 7.0 +IHW O552 W62 O612 89.68 7.0 +IHW O552 W62 O632 89.68 7.0 +IHW O552 W62 O634 168.32 7.43 +IHW O612 W62 O632 89.68 7.0 +IHW O612 W62 O634 89.68 7.0 +IHW O632 W62 O634 89.68 7.0 +IHW O423 W63 O433 89.68 7.0 +IHW O423 W63 O543 168.94 8.32 +IHW O423 W63 O553 89.68 7.0 +IHW O423 W63 O613 89.68 7.0 +IHW O423 W63 O633 89.68 7.0 +IHW O433 W63 O543 89.68 7.0 +IHW O433 W63 O553 89.68 7.0 +IHW O433 W63 O613 168.94 8.32 +IHW O433 W63 O633 89.68 7.0 +IHW O543 W63 O553 89.68 7.0 +IHW O543 W63 O613 89.68 7.0 +IHW O543 W63 O633 89.68 7.0 +IHW O553 W63 O613 89.68 7.0 +IHW O553 W63 O633 168.32 7.43 +IHW O613 W63 O633 89.68 7.0 +IHW O36 W7 O71 168.94 8.32 +IHW O36 W7 O362 89.68 7.0 +IHW O36 W7 O712 89.68 7.0 +IHW O36 W7 O363 89.68 7.0 +IHW O36 W7 O713 89.68 7.0 +IHW O71 W7 O362 89.68 7.0 +IHW O71 W7 O712 89.68 7.0 +IHW O71 W7 O363 89.68 7.0 +IHW O71 W7 O713 89.68 7.0 +IHW O362 W7 O712 168.94 8.32 +IHW O362 W7 O363 89.68 7.0 +IHW O362 W7 O713 89.68 7.0 +IHW O712 W7 O363 89.68 7.0 +IHW O712 W7 O713 89.68 7.0 +IHW O363 W7 O713 168.32 7.43 +IHW O61 W8 O81 89.68 7.0 +IHW O61 W8 O812 168.94 8.32 +IHW O61 W8 O513 89.68 7.0 +IHW O61 W8 O813 89.68 7.0 +IHW O61 W8 O913 89.68 7.0 +IHW O81 W8 O812 89.68 7.0 +IHW O81 W8 O513 168.94 8.32 +IHW O81 W8 O813 89.68 7.0 +IHW O81 W8 O913 89.68 7.0 +IHW O812 W8 O513 89.68 7.0 +IHW O812 W8 O813 89.68 7.0 +IHW O812 W8 O913 89.68 7.0 +IHW O513 W8 O813 89.68 7.0 +IHW O513 W8 O913 89.68 7.0 +IHW O813 W8 O913 168.32 7.43 +IHW O51 W82 O81 89.68 7.0 +IHW O51 W82 O612 89.68 7.0 +IHW O51 W82 O903 168.94 8.32 +IHW O51 W82 O913 89.68 7.0 +IHW O51 W82 O933 89.68 7.0 +IHW O81 W82 O612 168.94 8.32 +IHW O81 W82 O903 89.68 7.0 +IHW O81 W82 O913 89.68 7.0 +IHW O81 W82 O933 89.68 7.0 +IHW O612 W82 O903 89.68 7.0 +IHW O612 W82 O913 89.68 7.0 +IHW O612 W82 O933 89.68 7.0 +IHW O903 W82 O913 89.68 7.0 +IHW O903 W82 O933 89.68 7.0 +IHW O913 W82 O933 168.32 7.43 +IHW O512 W83 O812 168.94 8.32 +IHW O512 W83 O613 89.68 7.0 +IHW O512 W83 O903 89.68 7.0 +IHW O512 W83 O913 89.68 7.0 +IHW O512 W83 O923 89.68 7.0 +IHW O812 W83 O613 89.68 7.0 +IHW O812 W83 O903 89.68 7.0 +IHW O812 W83 O913 89.68 7.0 +IHW O812 W83 O923 89.68 7.0 +IHW O613 W83 O903 168.94 8.32 +IHW O613 W83 O913 89.68 7.0 +IHW O613 W83 O923 89.68 7.0 +IHW O903 W83 O913 89.68 7.0 +IHW O903 W83 O923 89.68 7.0 +IHW O913 W83 O923 168.32 7.43 diff --git a/i/IME.cif b/i/IME.cif index aa375ead7..bfbb567fa 100644 --- a/i/IME.cif +++ b/i/IME.cif @@ -7,55 +7,58 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -IME IME 'TETRA(IMIDAZOLE)DIAQUACOPPER (II) ' NON-POLYMER 37 23 . +IME IME "TETRA(IMIDAZOLE)DIAQUACOPPER (II)" NON-POLYMER 38 22 . data_comp_IME loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -IME O2 O OH1 0.000 0.000 0.000 0.000 -IME HO2 H H 0.000 0.284 -0.836 -0.201 -IME CU CU CU 2.000 -1.257 -0.007 0.819 -IME O1 O OH1 0.000 -2.513 -0.015 1.638 -IME HO1 H H 0.000 -2.805 -0.854 1.813 -IME NE6 N NR5 0.000 -1.265 -1.597 0.793 -IME CD6 C CR15 0.000 -2.341 -2.409 1.029 -IME HD24 H H 0.000 -3.349 -2.091 1.269 -IME CE5 C CR15 0.000 -0.210 -2.400 0.529 -IME HE14 H H 0.000 0.793 -2.067 0.294 -IME ND5 N NRD5 0.000 -0.602 -3.643 0.604 -IME CG4 C CR15 0.000 -1.908 -3.677 0.906 -IME HG4 H H 0.000 -2.509 -4.570 1.030 -IME NEM N NR5 0.000 -2.125 0.018 -0.512 -IME CDM C CR15 0.000 -3.400 -0.458 -0.660 -IME HD22 H H 0.000 -4.008 -0.924 0.106 -IME CEL C CR15 0.000 -1.745 0.519 -1.707 -IME HE12 H H 0.000 -0.789 0.979 -1.923 -IME NDL N NRD5 0.000 -2.721 0.358 -2.558 -IME CG2 C CR15 0.000 -3.753 -0.237 -1.940 -IME HG2 H H 0.000 -4.703 -0.494 -2.392 -IME NEW N NR5 0.000 -1.249 1.582 0.845 -IME CDW C CR15 0.000 -0.271 2.382 1.373 -IME HD23 H H 0.000 0.643 2.053 1.851 -IME CEV C CR15 0.000 -2.204 2.396 0.345 -IME HE13 H H 0.000 -3.112 2.074 -0.149 -IME NDV N NRD5 0.000 -1.850 3.634 0.556 -IME CG3 C CR15 0.000 -0.663 3.656 1.183 -IME HG3 H H 0.000 -0.117 4.542 1.482 -IME NEC N NR5 0.000 -0.388 -0.033 2.151 -IME CDC C CR15 0.000 -0.864 0.035 3.432 -IME HD21 H H 0.000 -1.902 0.116 3.732 -IME CEB C CR15 0.000 0.956 -0.133 2.229 -IME HE11 H H 0.000 1.633 -0.212 1.388 -IME NDB N NRD5 0.000 1.305 -0.118 3.486 -IME CG1 C CR15 0.000 0.205 -0.019 4.249 -IME HG1 H H 0.000 0.182 0.013 5.332 +IME CU CU CU CU 4.00 -4.755 -15.347 6.451 +IME O1 O1 O OH2 0 -4.768 -12.844 6.447 +IME O2 O2 O OH2 0 -4.747 -17.841 6.467 +IME CG1 CG1 C CR15 0 -2.065 -14.670 3.245 +IME CDC CDC C CR15 0 -2.873 -14.253 4.230 +IME NDB NDB N NRD5 0 -2.070 -16.035 3.215 +IME CEB CEB C CR15 0 -2.902 -16.412 4.208 +IME NEC NEC N NRD5 -1 -3.415 -15.343 4.856 +IME CG2 CG2 C CR15 0 -8.135 -15.936 4.054 +IME CDM CDM C CR15 0 -7.361 -16.227 5.108 +IME NDL NDL N NRD5 0 -7.586 -14.882 3.377 +IME CEL CEL C CR15 0 -6.468 -14.562 4.063 +IME NEM NEM N NRD5 -1 -6.298 -15.369 5.132 +IME CG3 CG3 C CR15 0 -7.414 -16.020 9.693 +IME CDW CDW C CR15 0 -6.564 -16.435 8.745 +IME NDV NDV N NRD5 0 -7.520 -14.660 9.630 +IME CEV CEV C CR15 0 -6.708 -14.285 8.618 +IME NEW NEW N NRD5 -1 -6.103 -15.350 8.050 +IME CG4 CG4 C CR15 0 -1.290 -15.818 8.749 +IME CD6 CD6 C CR15 0 -2.106 -16.158 7.742 +IME ND5 ND5 N NRD5 0 -1.839 -14.767 9.430 +IME CE5 CE5 C CR15 0 -3.000 -14.498 8.795 +IME NE6 NE6 N NRD5 -1 -3.196 -15.333 7.752 +IME HO1 HO1 H H 0 -5.075 -12.557 5.693 +IME H15 H15 H H 0 -3.959 -12.552 6.524 +IME HO2 HO2 H H 0 -5.079 -18.135 5.726 +IME H16 H16 H H 0 -3.934 -18.126 6.516 +IME HG1 HG1 H H 0 -1.574 -14.112 2.667 +IME HD21 HD21 H H 0 -3.041 -13.355 4.456 +IME HE11 HE11 H H 0 -3.099 -17.305 4.422 +IME HG2 HG2 H H 0 -8.929 -16.383 3.816 +IME HD22 HD22 H H 0 -7.522 -16.914 5.733 +IME HE12 HE12 H H 0 -5.882 -13.866 3.825 +IME HG3 HG3 H H 0 -7.867 -16.575 10.305 +IME HD23 HD23 H H 0 -6.322 -17.330 8.582 +IME HE13 HE13 H H 0 -6.581 -13.395 8.345 +IME HG4 HG4 H H 0 -0.471 -16.234 8.956 +IME HD24 HD24 H H 0 -1.954 -16.853 7.124 +IME HE14 HE14 H H 0 -3.596 -13.816 9.047 loop_ _chem_comp_tree.comp_id @@ -63,97 +66,143 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -IME O2 n/a CU START -IME HO2 O2 . . -IME CU O2 NEC . -IME O1 CU HO1 . -IME HO1 O1 . . -IME NE6 CU CE5 . -IME CD6 NE6 HD24 . -IME HD24 CD6 . . -IME CE5 NE6 ND5 . -IME HE14 CE5 . . -IME ND5 CE5 CG4 . -IME CG4 ND5 HG4 . -IME HG4 CG4 . . -IME NEM CU CEL . -IME CDM NEM HD22 . -IME HD22 CDM . . -IME CEL NEM NDL . -IME HE12 CEL . . -IME NDL CEL CG2 . -IME CG2 NDL HG2 . -IME HG2 CG2 . . -IME NEW CU CEV . -IME CDW NEW HD23 . -IME HD23 CDW . . -IME CEV NEW NDV . -IME HE13 CEV . . -IME NDV CEV CG3 . -IME CG3 NDV HG3 . -IME HG3 CG3 . . -IME NEC CU CEB . -IME CDC NEC HD21 . -IME HD21 CDC . . -IME CEB NEC NDB . -IME HE11 CEB . . -IME NDB CEB CG1 . -IME CG1 NDB HG1 . -IME HG1 CG1 . END -IME CG1 CDC . ADD -IME CG2 CDM . ADD -IME CG3 CDW . ADD -IME CG4 CD6 . ADD +IME O2 n/a CU START +IME HO2 O2 . . +IME CU O2 NEC . +IME O1 CU HO1 . +IME HO1 O1 . . +IME NE6 CU CE5 . +IME CD6 NE6 HD24 . +IME HD24 CD6 . . +IME CE5 NE6 ND5 . +IME HE14 CE5 . . +IME ND5 CE5 CG4 . +IME CG4 ND5 HG4 . +IME HG4 CG4 . . +IME NEM CU CEL . +IME CDM NEM HD22 . +IME HD22 CDM . . +IME CEL NEM NDL . +IME HE12 CEL . . +IME NDL CEL CG2 . +IME CG2 NDL HG2 . +IME HG2 CG2 . . +IME NEW CU CEV . +IME CDW NEW HD23 . +IME HD23 CDW . . +IME CEV NEW NDV . +IME HE13 CEV . . +IME NDV CEV CG3 . +IME CG3 NDV HG3 . +IME HG3 CG3 . . +IME NEC CU CEB . +IME CDC NEC HD21 . +IME HD21 CDC . . +IME CEB NEC NDB . +IME HE11 CEB . . +IME NDB CEB CG1 . +IME CG1 NDB HG1 . +IME HG1 CG1 . END +IME CG1 CDC . ADD +IME CG2 CDM . ADD +IME CG3 CDW . ADD +IME CG4 CD6 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +IME O1 O(H)2 +IME O2 O(H)2 +IME CG1 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +IME CDC C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +IME NDB N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +IME CEB C[5a](N[5a]C[5a])2(H){2|H<1>} +IME NEC N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +IME CG2 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +IME CDM C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +IME NDL N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +IME CEL C[5a](N[5a]C[5a])2(H){2|H<1>} +IME NEM N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +IME CG3 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +IME CDW C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +IME NDV N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +IME CEV C[5a](N[5a]C[5a])2(H){2|H<1>} +IME NEW N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +IME CG4 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +IME CD6 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +IME ND5 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +IME CE5 C[5a](N[5a]C[5a])2(H){2|H<1>} +IME NE6 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +IME HO1 H(OH) +IME H15 H(OH) +IME HO2 H(OH) +IME H16 H(OH) +IME HG1 H(C[5a]C[5a]N[5a]) +IME HD21 H(C[5a]C[5a]N[5a]) +IME HE11 H(C[5a]N[5a]2) +IME HG2 H(C[5a]C[5a]N[5a]) +IME HD22 H(C[5a]C[5a]N[5a]) +IME HE12 H(C[5a]N[5a]2) +IME HG3 H(C[5a]C[5a]N[5a]) +IME HD23 H(C[5a]C[5a]N[5a]) +IME HE13 H(C[5a]N[5a]2) +IME HG4 H(C[5a]C[5a]N[5a]) +IME HD24 H(C[5a]C[5a]N[5a]) +IME HE14 H(C[5a]N[5a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -IME O1 CU single 2.109 0.020 2.109 0.020 -IME CU O2 single 2.109 0.020 2.109 0.020 -IME NEC CU single 2.075 0.020 2.075 0.020 -IME NEM CU single 2.075 0.020 2.075 0.020 -IME NEW CU single 2.075 0.020 2.075 0.020 -IME NE6 CU single 2.075 0.020 2.075 0.020 -IME HO1 O1 single 0.970 0.012 0.839 0.014 -IME HO2 O2 single 0.970 0.012 0.839 0.014 -IME CG1 CDC double 1.380 0.020 1.380 0.020 -IME CG1 NDB single 1.350 0.020 1.350 0.020 -IME HG1 CG1 single 1.082 0.013 0.975 0.010 -IME CDC NEC single 1.337 0.020 1.337 0.020 -IME HD21 CDC single 1.082 0.013 0.975 0.010 -IME NDB CEB double 1.350 0.020 1.350 0.020 -IME CEB NEC single 1.337 0.020 1.337 0.020 -IME HE11 CEB single 1.082 0.013 0.975 0.010 -IME CG2 CDM double 1.380 0.020 1.380 0.020 -IME CG2 NDL single 1.350 0.020 1.350 0.020 -IME HG2 CG2 single 1.082 0.013 0.975 0.010 -IME CDM NEM single 1.337 0.020 1.337 0.020 -IME HD22 CDM single 1.082 0.013 0.975 0.010 -IME NDL CEL double 1.350 0.020 1.350 0.020 -IME CEL NEM single 1.337 0.020 1.337 0.020 -IME HE12 CEL single 1.082 0.013 0.975 0.010 -IME CG3 CDW double 1.380 0.020 1.380 0.020 -IME CG3 NDV single 1.350 0.020 1.350 0.020 -IME HG3 CG3 single 1.082 0.013 0.975 0.010 -IME CDW NEW single 1.337 0.020 1.337 0.020 -IME HD23 CDW single 1.082 0.013 0.975 0.010 -IME NDV CEV double 1.350 0.020 1.350 0.020 -IME CEV NEW single 1.337 0.020 1.337 0.020 -IME HE13 CEV single 1.082 0.013 0.975 0.010 -IME CG4 CD6 double 1.380 0.020 1.380 0.020 -IME CG4 ND5 single 1.350 0.020 1.350 0.020 -IME HG4 CG4 single 1.082 0.013 0.975 0.010 -IME CD6 NE6 single 1.337 0.020 1.337 0.020 -IME HD24 CD6 single 1.082 0.013 0.975 0.010 -IME ND5 CE5 double 1.350 0.020 1.350 0.020 -IME CE5 NE6 single 1.337 0.020 1.337 0.020 -IME HE14 CE5 single 1.082 0.013 0.975 0.010 +IME CU O1 SINGLE n 2.45 0.17 2.45 0.17 +IME CU O2 SINGLE n 2.45 0.17 2.45 0.17 +IME CU NEC SINGLE n 2.03 0.09 2.03 0.09 +IME CU NEM SINGLE n 2.03 0.09 2.03 0.09 +IME CU NEW SINGLE n 2.03 0.09 2.03 0.09 +IME CU NE6 SINGLE n 2.03 0.09 2.03 0.09 +IME CG1 CDC DOUBLE y 1.345 0.0182 1.345 0.0182 +IME CG1 NDB SINGLE y 1.369 0.0200 1.369 0.0200 +IME CDC NEC SINGLE y 1.369 0.0200 1.369 0.0200 +IME NDB CEB DOUBLE y 1.348 0.0131 1.348 0.0131 +IME CEB NEC SINGLE y 1.348 0.0131 1.348 0.0131 +IME CG2 CDM DOUBLE y 1.345 0.0182 1.345 0.0182 +IME CG2 NDL SINGLE y 1.369 0.0200 1.369 0.0200 +IME CDM NEM SINGLE y 1.369 0.0200 1.369 0.0200 +IME NDL CEL DOUBLE y 1.348 0.0131 1.348 0.0131 +IME CEL NEM SINGLE y 1.348 0.0131 1.348 0.0131 +IME CG3 CDW DOUBLE y 1.345 0.0182 1.345 0.0182 +IME CG3 NDV SINGLE y 1.369 0.0200 1.369 0.0200 +IME CDW NEW SINGLE y 1.369 0.0200 1.369 0.0200 +IME NDV CEV DOUBLE y 1.348 0.0131 1.348 0.0131 +IME CEV NEW SINGLE y 1.348 0.0131 1.348 0.0131 +IME CG4 CD6 DOUBLE y 1.345 0.0182 1.345 0.0182 +IME CG4 ND5 SINGLE y 1.369 0.0200 1.369 0.0200 +IME CD6 NE6 SINGLE y 1.369 0.0200 1.369 0.0200 +IME ND5 CE5 DOUBLE y 1.348 0.0131 1.348 0.0131 +IME CE5 NE6 SINGLE y 1.348 0.0131 1.348 0.0131 +IME O1 HO1 SINGLE n 0.972 0.0180 0.863 0.0200 +IME O1 H15 SINGLE n 0.972 0.0180 0.863 0.0200 +IME O2 HO2 SINGLE n 0.972 0.0180 0.863 0.0200 +IME O2 H16 SINGLE n 0.972 0.0180 0.863 0.0200 +IME CG1 HG1 SINGLE n 1.085 0.0150 0.942 0.0200 +IME CDC HD21 SINGLE n 1.085 0.0150 0.942 0.0200 +IME CEB HE11 SINGLE n 1.085 0.0150 0.940 0.0200 +IME CG2 HG2 SINGLE n 1.085 0.0150 0.942 0.0200 +IME CDM HD22 SINGLE n 1.085 0.0150 0.942 0.0200 +IME CEL HE12 SINGLE n 1.085 0.0150 0.940 0.0200 +IME CG3 HG3 SINGLE n 1.085 0.0150 0.942 0.0200 +IME CDW HD23 SINGLE n 1.085 0.0150 0.942 0.0200 +IME CEV HE13 SINGLE n 1.085 0.0150 0.940 0.0200 +IME CG4 HG4 SINGLE n 1.085 0.0150 0.942 0.0200 +IME CD6 HD24 SINGLE n 1.085 0.0150 0.942 0.0200 +IME CE5 HE14 SINGLE n 1.085 0.0150 0.940 0.0200 loop_ _chem_comp_angle.comp_id @@ -162,75 +211,79 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -IME HO2 O2 CU 120.000 3.000 -IME O2 CU O1 180.000 3.000 -IME O2 CU NE6 90.000 3.000 -IME O2 CU NEM 90.000 3.000 -IME O2 CU NEW 90.000 3.000 -IME O2 CU NEC 90.000 3.000 -IME O1 CU NE6 90.000 3.000 -IME O1 CU NEM 90.000 3.000 -IME NE6 CU NEM 90.000 3.000 -IME O1 CU NEW 90.000 3.000 -IME NE6 CU NEW 180.000 3.000 -IME NEM CU NEW 90.000 3.000 -IME O1 CU NEC 90.000 3.000 -IME NE6 CU NEC 90.000 3.000 -IME NEM CU NEC 180.000 3.000 -IME NEW CU NEC 90.000 3.000 -IME CU O1 HO1 120.000 3.000 -IME CU NE6 CD6 108.000 3.000 -IME CU NE6 CE5 108.000 3.000 -IME CD6 NE6 CE5 108.000 3.000 -IME NE6 CD6 HD24 126.000 3.000 -IME NE6 CD6 CG4 108.000 3.000 -IME HD24 CD6 CG4 126.000 3.000 -IME NE6 CE5 HE14 126.000 3.000 -IME NE6 CE5 ND5 108.000 3.000 -IME HE14 CE5 ND5 126.000 3.000 -IME CE5 ND5 CG4 108.000 3.000 -IME ND5 CG4 HG4 126.000 3.000 -IME ND5 CG4 CD6 108.000 3.000 -IME HG4 CG4 CD6 126.000 3.000 -IME CU NEM CDM 108.000 3.000 -IME CU NEM CEL 108.000 3.000 -IME CDM NEM CEL 108.000 3.000 -IME NEM CDM HD22 126.000 3.000 -IME NEM CDM CG2 108.000 3.000 -IME HD22 CDM CG2 126.000 3.000 -IME NEM CEL HE12 126.000 3.000 -IME NEM CEL NDL 108.000 3.000 -IME HE12 CEL NDL 126.000 3.000 -IME CEL NDL CG2 108.000 3.000 -IME NDL CG2 HG2 126.000 3.000 -IME NDL CG2 CDM 108.000 3.000 -IME HG2 CG2 CDM 126.000 3.000 -IME CU NEW CDW 108.000 3.000 -IME CU NEW CEV 108.000 3.000 -IME CDW NEW CEV 108.000 3.000 -IME NEW CDW HD23 126.000 3.000 -IME NEW CDW CG3 108.000 3.000 -IME HD23 CDW CG3 126.000 3.000 -IME NEW CEV HE13 126.000 3.000 -IME NEW CEV NDV 108.000 3.000 -IME HE13 CEV NDV 126.000 3.000 -IME CEV NDV CG3 108.000 3.000 -IME NDV CG3 HG3 126.000 3.000 -IME NDV CG3 CDW 108.000 3.000 -IME HG3 CG3 CDW 126.000 3.000 -IME CU NEC CDC 108.000 3.000 -IME CU NEC CEB 108.000 3.000 -IME CDC NEC CEB 108.000 3.000 -IME NEC CDC HD21 126.000 3.000 -IME NEC CDC CG1 108.000 3.000 -IME HD21 CDC CG1 126.000 3.000 -IME NEC CEB HE11 126.000 3.000 -IME NEC CEB NDB 108.000 3.000 -IME HE11 CEB NDB 126.000 3.000 -IME CEB NDB CG1 108.000 3.000 -IME NDB CG1 HG1 126.000 3.000 -IME NDB CG1 CDC 108.000 3.000 -IME HG1 CG1 CDC 126.000 3.000 +IME CU O1 HO1 109.47 5.0 +IME CU O1 H15 109.47 5.0 +IME CU O2 HO2 109.47 5.0 +IME CU O2 H16 109.47 5.0 +IME CU NEC CDC 127.7945 5.0 +IME CU NEC CEB 127.7945 5.0 +IME CU NEM CDM 127.7945 5.0 +IME CU NEM CEL 127.7945 5.0 +IME CU NEW CDW 127.7945 5.0 +IME CU NEW CEV 127.7945 5.0 +IME CU NE6 CD6 127.7945 5.0 +IME CU NE6 CE5 127.7945 5.0 +IME HO1 O1 H15 107.391 3.00 +IME HO2 O2 H16 107.391 3.00 +IME CDC CG1 NDB 110.142 3.00 +IME CDC CG1 HG1 125.351 1.50 +IME NDB CG1 HG1 124.507 2.79 +IME CG1 CDC NEC 110.142 3.00 +IME CG1 CDC HD21 125.351 1.50 +IME NEC CDC HD21 124.507 2.79 +IME CG1 NDB CEB 104.411 3.00 +IME NDB CEB NEC 110.895 1.58 +IME NDB CEB HE11 124.553 1.50 +IME NEC CEB HE11 124.553 1.50 +IME CDC NEC CEB 104.411 3.00 +IME CDM CG2 NDL 110.142 3.00 +IME CDM CG2 HG2 125.351 1.50 +IME NDL CG2 HG2 124.507 2.79 +IME CG2 CDM NEM 110.142 3.00 +IME CG2 CDM HD22 125.351 1.50 +IME NEM CDM HD22 124.507 2.79 +IME CG2 NDL CEL 104.411 3.00 +IME NDL CEL NEM 110.895 1.58 +IME NDL CEL HE12 124.553 1.50 +IME NEM CEL HE12 124.553 1.50 +IME CDM NEM CEL 104.411 3.00 +IME CDW CG3 NDV 110.142 3.00 +IME CDW CG3 HG3 125.351 1.50 +IME NDV CG3 HG3 124.507 2.79 +IME CG3 CDW NEW 110.142 3.00 +IME CG3 CDW HD23 125.351 1.50 +IME NEW CDW HD23 124.507 2.79 +IME CG3 NDV CEV 104.411 3.00 +IME NDV CEV NEW 110.895 1.58 +IME NDV CEV HE13 124.553 1.50 +IME NEW CEV HE13 124.553 1.50 +IME CDW NEW CEV 104.411 3.00 +IME CD6 CG4 ND5 110.142 3.00 +IME CD6 CG4 HG4 125.351 1.50 +IME ND5 CG4 HG4 124.507 2.79 +IME CG4 CD6 NE6 110.142 3.00 +IME CG4 CD6 HD24 125.351 1.50 +IME NE6 CD6 HD24 124.507 2.79 +IME CG4 ND5 CE5 104.411 3.00 +IME ND5 CE5 NE6 110.895 1.58 +IME ND5 CE5 HE14 124.553 1.50 +IME NE6 CE5 HE14 124.553 1.50 +IME CD6 NE6 CE5 104.411 3.00 +IME NEM CU NEC 90.02 4.72 +IME NEM CU O2 90.01 5.14 +IME NEM CU NE6 180.0 4.42 +IME NEM CU O1 90.01 5.14 +IME NEM CU NEW 90.02 4.72 +IME NEC CU O2 90.01 5.14 +IME NEC CU NE6 90.02 4.72 +IME NEC CU O1 90.01 5.14 +IME NEC CU NEW 180.0 4.42 +IME O2 CU NE6 90.01 5.14 +IME O2 CU O1 180.0 5.61 +IME O2 CU NEW 90.01 5.14 +IME NE6 CU O1 90.01 5.14 +IME NE6 CU NEW 90.02 4.72 +IME O1 CU NEW 90.01 5.14 loop_ _chem_comp_tor.comp_id @@ -242,86 +295,114 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -IME var_1 HO2 O2 CU NE6 0.000 20.000 1 -IME var_2 HO1 O1 CU NE6 0.000 20.000 1 -IME var_3 CD6 NE6 CU O2 0.000 20.000 1 -IME CONST_1 CU NE6 CD6 CG4 180.000 0.000 0 -IME CONST_2 CU NE6 CE5 ND5 180.000 0.000 0 -IME CONST_3 NE6 CE5 ND5 CG4 0.000 0.000 0 -IME CONST_4 CE5 ND5 CG4 CD6 0.000 0.000 0 -IME CONST_5 ND5 CG4 CD6 NE6 0.000 0.000 0 -IME var_4 CDM NEM CU O2 0.000 20.000 1 -IME CONST_6 CU NEM CDM CG2 180.000 0.000 0 -IME CONST_7 CU NEM CEL NDL 180.000 0.000 0 -IME CONST_8 NEM CEL NDL CG2 0.000 0.000 0 -IME CONST_9 CEL NDL CG2 CDM 0.000 0.000 0 -IME CONST_10 NDL CG2 CDM NEM 0.000 0.000 0 -IME var_5 CDW NEW CU O2 0.000 20.000 1 -IME CONST_11 CU NEW CDW CG3 180.000 0.000 0 -IME CONST_12 CU NEW CEV NDV 180.000 0.000 0 -IME CONST_13 NEW CEV NDV CG3 0.000 0.000 0 -IME CONST_14 CEV NDV CG3 CDW 0.000 0.000 0 -IME CONST_15 NDV CG3 CDW NEW 0.000 0.000 0 -IME var_6 CDC NEC CU O2 0.000 20.000 1 -IME CONST_16 CU NEC CDC CG1 180.000 0.000 0 -IME CONST_17 CU NEC CEB NDB 180.000 0.000 0 -IME CONST_18 NEC CEB NDB CG1 0.000 0.000 0 -IME CONST_19 CEB NDB CG1 CDC 0.000 0.000 0 -IME CONST_20 NDB CG1 CDC NEC 0.000 0.000 0 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -IME chir_01 CU O2 O1 NE6 cross4 NEM NEW NEC . . +IME const_0 NDL CEL NEM CDM 0.000 0.0 1 +IME const_1 NEW CDW CG3 NDV 0.000 0.0 1 +IME const_2 CDW CG3 NDV CEV 0.000 0.0 1 +IME const_3 CG3 CDW NEW CEV 0.000 0.0 1 +IME const_4 NEW CEV NDV CG3 0.000 0.0 1 +IME const_5 NDV CEV NEW CDW 0.000 0.0 1 +IME const_6 NE6 CD6 CG4 ND5 0.000 0.0 1 +IME const_7 CD6 CG4 ND5 CE5 0.000 0.0 1 +IME const_8 CG4 CD6 NE6 CE5 0.000 0.0 1 +IME const_9 NE6 CE5 ND5 CG4 0.000 0.0 1 +IME const_10 ND5 CE5 NE6 CD6 0.000 0.0 1 +IME const_11 NEC CDC CG1 NDB 0.000 0.0 1 +IME const_12 CDC CG1 NDB CEB 0.000 0.0 1 +IME const_13 CG1 CDC NEC CEB 0.000 0.0 1 +IME const_14 NEC CEB NDB CG1 0.000 0.0 1 +IME const_15 NDB CEB NEC CDC 0.000 0.0 1 +IME const_16 NEM CDM CG2 NDL 0.000 0.0 1 +IME const_17 CDM CG2 NDL CEL 0.000 0.0 1 +IME const_18 CG2 CDM NEM CEL 0.000 0.0 1 +IME const_19 NEM CEL NDL CG2 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -IME plan-1 CG1 0.020 -IME plan-1 CDC 0.020 -IME plan-1 NDB 0.020 -IME plan-1 HG1 0.020 -IME plan-1 CEB 0.020 -IME plan-1 NEC 0.020 -IME plan-1 HD21 0.020 -IME plan-1 HE11 0.020 -IME plan-1 CU 0.020 -IME plan-2 CG2 0.020 -IME plan-2 CDM 0.020 -IME plan-2 NDL 0.020 -IME plan-2 HG2 0.020 -IME plan-2 CEL 0.020 -IME plan-2 NEM 0.020 -IME plan-2 HD22 0.020 -IME plan-2 HE12 0.020 -IME plan-2 CU 0.020 -IME plan-3 CG3 0.020 -IME plan-3 CDW 0.020 -IME plan-3 NDV 0.020 -IME plan-3 HG3 0.020 -IME plan-3 CEV 0.020 -IME plan-3 NEW 0.020 -IME plan-3 HD23 0.020 -IME plan-3 HE13 0.020 -IME plan-3 CU 0.020 -IME plan-4 CG4 0.020 -IME plan-4 CD6 0.020 -IME plan-4 ND5 0.020 -IME plan-4 HG4 0.020 -IME plan-4 CE5 0.020 -IME plan-4 NE6 0.020 -IME plan-4 HD24 0.020 -IME plan-4 HE14 0.020 -IME plan-4 CU 0.020 +IME plan-5 CU 0.060 +IME plan-5 NEC 0.060 +IME plan-5 CDC 0.060 +IME plan-5 CEB 0.060 +IME plan-6 CU 0.060 +IME plan-6 NEM 0.060 +IME plan-6 CDM 0.060 +IME plan-6 CEL 0.060 +IME plan-7 CU 0.060 +IME plan-7 NEW 0.060 +IME plan-7 CDW 0.060 +IME plan-7 CEV 0.060 +IME plan-8 CU 0.060 +IME plan-8 NE6 0.060 +IME plan-8 CD6 0.060 +IME plan-8 CE5 0.060 +IME plan-1 CDM 0.020 +IME plan-1 CEL 0.020 +IME plan-1 CG2 0.020 +IME plan-1 HD22 0.020 +IME plan-1 HE12 0.020 +IME plan-1 HG2 0.020 +IME plan-1 NDL 0.020 +IME plan-1 NEM 0.020 +IME plan-2 CDW 0.020 +IME plan-2 CEV 0.020 +IME plan-2 CG3 0.020 +IME plan-2 HD23 0.020 +IME plan-2 HE13 0.020 +IME plan-2 HG3 0.020 +IME plan-2 NDV 0.020 +IME plan-2 NEW 0.020 +IME plan-3 CD6 0.020 +IME plan-3 CE5 0.020 +IME plan-3 CG4 0.020 +IME plan-3 HD24 0.020 +IME plan-3 HE14 0.020 +IME plan-3 HG4 0.020 +IME plan-3 ND5 0.020 +IME plan-3 NE6 0.020 +IME plan-4 CDC 0.020 +IME plan-4 CEB 0.020 +IME plan-4 CG1 0.020 +IME plan-4 HD21 0.020 +IME plan-4 HE11 0.020 +IME plan-4 HG1 0.020 +IME plan-4 NDB 0.020 +IME plan-4 NEC 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +IME ring-1 CG2 YES +IME ring-1 CDM YES +IME ring-1 NDL YES +IME ring-1 CEL YES +IME ring-1 NEM YES +IME ring-2 CG3 YES +IME ring-2 CDW YES +IME ring-2 NDV YES +IME ring-2 CEV YES +IME ring-2 NEW YES +IME ring-3 CG4 YES +IME ring-3 CD6 YES +IME ring-3 ND5 YES +IME ring-3 CE5 YES +IME ring-3 NE6 YES +IME ring-4 CG1 YES +IME ring-4 CDC YES +IME ring-4 NDB YES +IME ring-4 CEB YES +IME ring-4 NEC YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +IME acedrg 311 'dictionary generator' +IME 'acedrg_database' 12 'data source' +IME rdkit 2019.09.1 'Chemoinformatics tool' +IME servalcat 0.4.93 'optimization tool' +IME metalCoord 0.1.63 'metal coordination analysis' diff --git a/i/IMF.cif b/i/IMF.cif new file mode 100644 index 000000000..c207bb589 --- /dev/null +++ b/i/IMF.cif @@ -0,0 +1,384 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +IMF IMF "TETRA(IMIDAZOLE)DIAQUACOPPER (I)" NON-POLYMER 42 22 . + +data_comp_IMF +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +IMF CU CU CU CU 0.00 -0.020 0.482 -0.094 +IMF O1 O1 O OH2 0 -1.026 2.221 -0.252 +IMF O2 O2 O OH2 0 1.481 1.739 0.435 +IMF CG1 CG1 C CR15 0 -0.127 -0.238 4.098 +IMF CDC CDC C CR15 0 0.172 -0.572 2.851 +IMF NDB NDB N NR15 0 -0.788 0.945 4.051 +IMF CEB CEB C CR15 0 -0.869 1.296 2.771 +IMF NEC NEC N NRD5 0 -0.289 0.387 2.007 +IMF CG2 CG2 C CR15 0 -3.907 -1.154 -0.066 +IMF CDM CDM C CR15 0 -2.940 -0.396 0.429 +IMF NDL NDL N NR15 0 -3.426 -1.733 -1.193 +IMF CEL CEL C CR15 0 -2.178 -1.304 -1.348 +IMF NEM NEM N NRD5 0 -1.841 -0.481 -0.369 +IMF CG3 CG3 C CR15 0 1.598 0.787 -4.054 +IMF CDW CDW C CR15 0 1.687 0.552 -2.753 +IMF NDV NDV N NR15 0 0.298 1.065 -4.324 +IMF CEV CEV C CR15 0 -0.364 0.993 -3.173 +IMF NEW NEW N NRD5 0 0.459 0.681 -2.187 +IMF CG4 CG4 C CR15 0 3.153 -2.280 0.101 +IMF CD6 CD6 C CR15 0 2.570 -1.129 0.403 +IMF ND5 ND5 N NR15 0 2.276 -2.993 -0.645 +IMF CE5 CE5 C CR15 0 1.181 -2.251 -0.773 +IMF NE6 NE6 N NRD5 0 1.324 -1.096 -0.143 +IMF HO11 HO11 H H 0 -1.809 2.081 -0.588 +IMF HO12 HO12 H H 0 -0.607 2.746 -0.794 +IMF HO21 HO21 H H 0 1.172 2.471 0.773 +IMF HO22 HO22 H H 0 1.971 1.952 -0.241 +IMF HG1 HG1 H H 0 0.077 -0.724 4.868 +IMF HD21 HD21 H H 0 0.631 -1.345 2.589 +IMF HD11 HD11 H H 0 -1.101 1.391 4.734 +IMF H1E2 H1E2 H H 0 -1.281 2.077 2.462 +IMF HG2 HG2 H H 0 -4.761 -1.271 0.291 +IMF HD22 HD22 H H 0 -3.000 0.122 1.207 +IMF HD12 HD12 H H 0 -3.858 -2.283 -1.718 +IMF H2E1 H2E1 H H 0 -1.617 -1.557 -2.054 +IMF HG3 HG3 H H 0 2.296 0.764 -4.672 +IMF HD23 HD23 H H 0 2.473 0.335 -2.291 +IMF HD13 HD13 H H 0 -0.039 1.256 -5.107 +IMF HC1 HC1 H H 0 -1.284 1.143 -3.080 +IMF HG4 HG4 H H 0 4.009 -2.553 0.354 +IMF HD24 HD24 H H 0 2.953 -0.444 0.914 +IMF HD14 HD14 H H 0 2.407 -3.790 -0.978 +IMF H4E1 H4E1 H H 0 0.422 -2.518 -1.250 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +IMF O1 O(H)2 +IMF O2 O(H)2 +IMF CG1 C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|H<1>} +IMF CDC C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|H<1>} +IMF NDB N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>} +IMF CEB C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){2|H<1>} +IMF NEC N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){2|H<1>} +IMF CG2 C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|H<1>} +IMF CDM C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|H<1>} +IMF NDL N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>} +IMF CEL C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){2|H<1>} +IMF NEM N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){2|H<1>} +IMF CG3 C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|H<1>} +IMF CDW C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|H<1>} +IMF NDV N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>} +IMF CEV C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){2|H<1>} +IMF NEW N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){2|H<1>} +IMF CG4 C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|H<1>} +IMF CD6 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|H<1>} +IMF ND5 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>} +IMF CE5 C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){2|H<1>} +IMF NE6 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){2|H<1>} +IMF HO11 H(OH) +IMF HO12 H(OH) +IMF HO21 H(OH) +IMF HO22 H(OH) +IMF HG1 H(C[5a]C[5a]N[5a]) +IMF HD21 H(C[5a]C[5a]N[5a]) +IMF HD11 H(N[5a]C[5a]2) +IMF H1E2 H(C[5a]N[5a]2) +IMF HG2 H(C[5a]C[5a]N[5a]) +IMF HD22 H(C[5a]C[5a]N[5a]) +IMF HD12 H(N[5a]C[5a]2) +IMF H2E1 H(C[5a]N[5a]2) +IMF HG3 H(C[5a]C[5a]N[5a]) +IMF HD23 H(C[5a]C[5a]N[5a]) +IMF HD13 H(N[5a]C[5a]2) +IMF HC1 H(C[5a]N[5a]2) +IMF HG4 H(C[5a]C[5a]N[5a]) +IMF HD24 H(C[5a]C[5a]N[5a]) +IMF HD14 H(N[5a]C[5a]2) +IMF H4E1 H(C[5a]N[5a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +IMF CU O1 SINGLE n 2.0 0.06 2.0 0.06 +IMF CU O2 SINGLE n 2.0 0.06 2.0 0.06 +IMF CU NEC SINGLE n 2.07 0.15 2.07 0.15 +IMF CU NEM SINGLE n 2.04 0.05 2.04 0.05 +IMF CU NEW SINGLE n 2.07 0.15 2.07 0.15 +IMF CU NE6 SINGLE n 2.04 0.05 2.04 0.05 +IMF CG1 CDC DOUBLE y 1.325 0.0200 1.325 0.0200 +IMF CG1 NDB SINGLE y 1.356 0.0200 1.356 0.0200 +IMF CDC NEC SINGLE y 1.358 0.0200 1.358 0.0200 +IMF NDB CEB SINGLE y 1.330 0.0200 1.330 0.0200 +IMF CEB NEC DOUBLE y 1.321 0.0200 1.321 0.0200 +IMF CG2 CDM DOUBLE y 1.325 0.0200 1.325 0.0200 +IMF CG2 NDL SINGLE y 1.356 0.0200 1.356 0.0200 +IMF CDM NEM SINGLE y 1.358 0.0200 1.358 0.0200 +IMF NDL CEL SINGLE y 1.330 0.0200 1.330 0.0200 +IMF CEL NEM DOUBLE y 1.321 0.0200 1.321 0.0200 +IMF CG3 CDW DOUBLE y 1.325 0.0200 1.325 0.0200 +IMF CG3 NDV SINGLE y 1.356 0.0200 1.356 0.0200 +IMF CDW NEW SINGLE y 1.358 0.0200 1.358 0.0200 +IMF NDV CEV SINGLE y 1.330 0.0200 1.330 0.0200 +IMF CEV NEW DOUBLE y 1.321 0.0200 1.321 0.0200 +IMF CG4 CD6 DOUBLE y 1.325 0.0200 1.325 0.0200 +IMF CG4 ND5 SINGLE y 1.356 0.0200 1.356 0.0200 +IMF CD6 NE6 SINGLE y 1.358 0.0200 1.358 0.0200 +IMF ND5 CE5 SINGLE y 1.330 0.0200 1.330 0.0200 +IMF CE5 NE6 DOUBLE y 1.321 0.0200 1.321 0.0200 +IMF O1 HO11 SINGLE n 0.972 0.0180 0.863 0.0200 +IMF O1 HO12 SINGLE n 0.972 0.0180 0.863 0.0200 +IMF O2 HO21 SINGLE n 0.972 0.0180 0.863 0.0200 +IMF O2 HO22 SINGLE n 0.972 0.0180 0.863 0.0200 +IMF CG1 HG1 SINGLE n 1.085 0.0150 0.933 0.0197 +IMF CDC HD21 SINGLE n 1.085 0.0150 0.937 0.0104 +IMF NDB HD11 SINGLE n 1.013 0.0120 0.874 0.0200 +IMF CEB H1E2 SINGLE n 1.085 0.0150 0.936 0.0100 +IMF CG2 HG2 SINGLE n 1.085 0.0150 0.933 0.0197 +IMF CDM HD22 SINGLE n 1.085 0.0150 0.937 0.0104 +IMF NDL HD12 SINGLE n 1.013 0.0120 0.874 0.0200 +IMF CEL H2E1 SINGLE n 1.085 0.0150 0.936 0.0100 +IMF CG3 HG3 SINGLE n 1.085 0.0150 0.933 0.0197 +IMF CDW HD23 SINGLE n 1.085 0.0150 0.937 0.0104 +IMF NDV HD13 SINGLE n 1.013 0.0120 0.874 0.0200 +IMF CEV HC1 SINGLE n 1.085 0.0150 0.936 0.0100 +IMF CG4 HG4 SINGLE n 1.085 0.0150 0.933 0.0197 +IMF CD6 HD24 SINGLE n 1.085 0.0150 0.937 0.0104 +IMF ND5 HD14 SINGLE n 1.013 0.0120 0.874 0.0200 +IMF CE5 H4E1 SINGLE n 1.085 0.0150 0.936 0.0100 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +IMF CU O1 HO11 109.47 5.0 +IMF CU O1 HO12 109.47 5.0 +IMF CU O2 HO21 109.47 5.0 +IMF CU O2 HO22 109.47 5.0 +IMF CU NEC CDC 126.9610 5.0 +IMF CU NEC CEB 126.9610 5.0 +IMF CU NEM CDM 126.9610 5.0 +IMF CU NEM CEL 126.9610 5.0 +IMF CU NEW CDW 126.9610 5.0 +IMF CU NEW CEV 126.9610 5.0 +IMF CU NE6 CD6 126.9610 5.0 +IMF CU NE6 CE5 126.9610 5.0 +IMF HO11 O1 HO12 107.391 3.00 +IMF HO21 O2 HO22 107.391 3.00 +IMF CDC CG1 NDB 107.250 3.00 +IMF CDC CG1 HG1 126.597 3.00 +IMF NDB CG1 HG1 126.153 1.66 +IMF CG1 CDC NEC 109.226 3.00 +IMF CG1 CDC HD21 125.612 1.50 +IMF NEC CDC HD21 125.163 2.79 +IMF CG1 NDB CEB 107.101 3.00 +IMF CG1 NDB HD11 126.357 3.00 +IMF CEB NDB HD11 126.542 3.00 +IMF NDB CEB NEC 110.346 3.00 +IMF NDB CEB H1E2 124.478 2.88 +IMF NEC CEB H1E2 125.176 3.00 +IMF CDC NEC CEB 106.078 3.00 +IMF CDM CG2 NDL 107.250 3.00 +IMF CDM CG2 HG2 126.597 3.00 +IMF NDL CG2 HG2 126.153 1.66 +IMF CG2 CDM NEM 109.226 3.00 +IMF CG2 CDM HD22 125.612 1.50 +IMF NEM CDM HD22 125.163 2.79 +IMF CG2 NDL CEL 107.101 3.00 +IMF CG2 NDL HD12 126.357 3.00 +IMF CEL NDL HD12 126.542 3.00 +IMF NDL CEL NEM 110.346 3.00 +IMF NDL CEL H2E1 124.478 2.88 +IMF NEM CEL H2E1 125.176 3.00 +IMF CDM NEM CEL 106.078 3.00 +IMF CDW CG3 NDV 107.250 3.00 +IMF CDW CG3 HG3 126.597 3.00 +IMF NDV CG3 HG3 126.153 1.66 +IMF CG3 CDW NEW 109.226 3.00 +IMF CG3 CDW HD23 125.612 1.50 +IMF NEW CDW HD23 125.163 2.79 +IMF CG3 NDV CEV 107.101 3.00 +IMF CG3 NDV HD13 126.357 3.00 +IMF CEV NDV HD13 126.542 3.00 +IMF NDV CEV NEW 110.346 3.00 +IMF NDV CEV HC1 124.478 2.88 +IMF NEW CEV HC1 125.176 3.00 +IMF CDW NEW CEV 106.078 3.00 +IMF CD6 CG4 ND5 107.250 3.00 +IMF CD6 CG4 HG4 126.597 3.00 +IMF ND5 CG4 HG4 126.153 1.66 +IMF CG4 CD6 NE6 109.226 3.00 +IMF CG4 CD6 HD24 125.612 1.50 +IMF NE6 CD6 HD24 125.163 2.79 +IMF CG4 ND5 CE5 107.101 3.00 +IMF CG4 ND5 HD14 126.357 3.00 +IMF CE5 ND5 HD14 126.542 3.00 +IMF ND5 CE5 NE6 110.346 3.00 +IMF ND5 CE5 H4E1 124.478 2.88 +IMF NE6 CE5 H4E1 125.176 3.00 +IMF CD6 NE6 CE5 106.078 3.00 +IMF O1 CU O2 84.37 9.64 +IMF O1 CU NEC 90.93 6.53 +IMF O1 CU NEM 91.05 7.65 +IMF O1 CU NEW 90.93 6.53 +IMF O1 CU NE6 167.72 8.1 +IMF O2 CU NEC 90.93 6.53 +IMF O2 CU NEM 167.72 8.1 +IMF O2 CU NEW 90.93 6.53 +IMF O2 CU NE6 91.05 7.65 +IMF NEC CU NEM 89.2 8.05 +IMF NEC CU NEW 175.31 10.64 +IMF NEC CU NE6 89.2 8.05 +IMF NEM CU NEW 89.2 8.05 +IMF NEM CU NE6 94.67 10.71 +IMF NEW CU NE6 89.2 8.05 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +IMF const_0 NDL CEL NEM CDM 0.000 0.0 1 +IMF const_1 NEW CDW CG3 NDV 0.000 0.0 1 +IMF const_2 CDW CG3 NDV CEV 0.000 0.0 1 +IMF const_3 CG3 CDW NEW CEV 0.000 0.0 1 +IMF const_4 NEW CEV NDV CG3 0.000 0.0 1 +IMF const_5 NDV CEV NEW CDW 0.000 0.0 1 +IMF const_6 NE6 CD6 CG4 ND5 0.000 0.0 1 +IMF const_7 CD6 CG4 ND5 CE5 0.000 0.0 1 +IMF const_8 CG4 CD6 NE6 CE5 0.000 0.0 1 +IMF const_9 NE6 CE5 ND5 CG4 0.000 0.0 1 +IMF const_10 ND5 CE5 NE6 CD6 0.000 0.0 1 +IMF const_11 NEC CDC CG1 NDB 0.000 0.0 1 +IMF const_12 CDC CG1 NDB CEB 0.000 0.0 1 +IMF const_13 CG1 CDC NEC CEB 0.000 0.0 1 +IMF const_14 NEC CEB NDB CG1 0.000 0.0 1 +IMF const_15 NDB CEB NEC CDC 0.000 0.0 1 +IMF const_16 NEM CDM CG2 NDL 0.000 0.0 1 +IMF const_17 CDM CG2 NDL CEL 0.000 0.0 1 +IMF const_18 CG2 CDM NEM CEL 0.000 0.0 1 +IMF const_19 NEM CEL NDL CG2 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +IMF plan-5 CU 0.060 +IMF plan-5 NEC 0.060 +IMF plan-5 CDC 0.060 +IMF plan-5 CEB 0.060 +IMF plan-6 CU 0.060 +IMF plan-6 NEM 0.060 +IMF plan-6 CDM 0.060 +IMF plan-6 CEL 0.060 +IMF plan-7 CU 0.060 +IMF plan-7 NEW 0.060 +IMF plan-7 CDW 0.060 +IMF plan-7 CEV 0.060 +IMF plan-8 CU 0.060 +IMF plan-8 NE6 0.060 +IMF plan-8 CD6 0.060 +IMF plan-8 CE5 0.060 +IMF plan-1 CDM 0.020 +IMF plan-1 CEL 0.020 +IMF plan-1 CG2 0.020 +IMF plan-1 H2E1 0.020 +IMF plan-1 HD12 0.020 +IMF plan-1 HD22 0.020 +IMF plan-1 HG2 0.020 +IMF plan-1 NDL 0.020 +IMF plan-1 NEM 0.020 +IMF plan-2 CDW 0.020 +IMF plan-2 CEV 0.020 +IMF plan-2 CG3 0.020 +IMF plan-2 HC1 0.020 +IMF plan-2 HD13 0.020 +IMF plan-2 HD23 0.020 +IMF plan-2 HG3 0.020 +IMF plan-2 NDV 0.020 +IMF plan-2 NEW 0.020 +IMF plan-3 CD6 0.020 +IMF plan-3 CE5 0.020 +IMF plan-3 CG4 0.020 +IMF plan-3 H4E1 0.020 +IMF plan-3 HD14 0.020 +IMF plan-3 HD24 0.020 +IMF plan-3 HG4 0.020 +IMF plan-3 ND5 0.020 +IMF plan-3 NE6 0.020 +IMF plan-4 CDC 0.020 +IMF plan-4 CEB 0.020 +IMF plan-4 CG1 0.020 +IMF plan-4 H1E2 0.020 +IMF plan-4 HD11 0.020 +IMF plan-4 HD21 0.020 +IMF plan-4 HG1 0.020 +IMF plan-4 NDB 0.020 +IMF plan-4 NEC 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +IMF ring-1 CG2 YES +IMF ring-1 CDM YES +IMF ring-1 NDL YES +IMF ring-1 CEL YES +IMF ring-1 NEM YES +IMF ring-2 CG3 YES +IMF ring-2 CDW YES +IMF ring-2 NDV YES +IMF ring-2 CEV YES +IMF ring-2 NEW YES +IMF ring-3 CG4 YES +IMF ring-3 CD6 YES +IMF ring-3 ND5 YES +IMF ring-3 CE5 YES +IMF ring-3 NE6 YES +IMF ring-4 CG1 YES +IMF ring-4 CDC YES +IMF ring-4 NDB YES +IMF ring-4 CEB YES +IMF ring-4 NEC YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +IMF acedrg 311 'dictionary generator' +IMF 'acedrg_database' 12 'data source' +IMF rdkit 2019.09.1 'Chemoinformatics tool' +IMF servalcat 0.4.93 'optimization tool' +IMF metalCoord 0.1.63 'metal coordination analysis' diff --git a/i/IR0.cif b/i/IR0.cif new file mode 100644 index 000000000..ef0eb0b3a --- /dev/null +++ b/i/IR0.cif @@ -0,0 +1,1746 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +IR0 IR0 "P8W48O184 polyoxometalate" NON-POLYMER 192 192 . + +data_comp_IR0 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +IR0 W3 W3 W W 10.00 -4.910 1.290 -2.871 +IR0 W4 W4 W W 11.00 -6.727 1.381 2.530 +IR0 W1 W1 W W 10.00 4.448 -2.186 -2.248 +IR0 W10 W10 W W 10.00 5.657 1.033 3.310 +IR0 W13 W13 W W 11.00 1.186 -6.697 -2.185 +IR0 W11 W11 W W 10.00 -5.002 -1.926 -2.848 +IR0 W12 W12 W W 11.00 -6.816 -1.825 2.554 +IR0 W15 W15 W W 11.00 -1.680 5.816 -2.483 +IR0 W14 W14 W W 10.00 0.887 -5.171 3.298 +IR0 W16 W16 W W 10.00 -2.067 4.386 3.023 +IR0 W17 W17 W W 11.00 5.587 -4.758 -1.000 +IR0 W18 W18 W W 11.00 6.062 -4.747 1.740 +IR0 W19 W19 W W 11.00 -6.188 3.883 -1.820 +IR0 W20 W20 W W 11.00 -7.000 3.919 0.840 +IR0 W21 W21 W W 11.00 -4.668 -6.972 -0.902 +IR0 W22 W22 W W 11.00 -4.829 -6.299 1.789 +IR0 W2 W2 W W 11.00 5.590 -2.174 3.336 +IR0 W23 W23 W W 11.00 3.968 6.113 -0.490 +IR0 W24 W24 W W 11.00 3.795 5.494 2.213 +IR0 W25 W25 W W 11.00 5.808 3.554 -1.062 +IR0 W26 W26 W W 11.00 6.281 3.545 1.677 +IR0 W27 W27 W W 11.00 3.607 -7.199 -0.381 +IR0 W31 W31 W W 11.00 3.467 -6.529 2.313 +IR0 W28 W28 W W 11.00 -6.418 -4.427 -1.752 +IR0 W29 W29 W W 11.00 -7.230 -4.373 0.907 +IR0 W30 W30 W W 11.00 -4.309 6.343 -1.002 +IR0 W32 W32 W W 11.00 -4.501 5.727 1.702 +IR0 W33 W33 W W 11.00 7.311 -2.246 -1.321 +IR0 W34 W34 W W 11.00 7.845 -2.267 1.363 +IR0 W35 W35 W W 11.00 -7.864 1.366 -2.304 +IR0 W36 W36 W W 11.00 -8.725 1.429 0.293 +IR0 W37 W37 W W 11.00 -2.216 -8.723 -0.268 +IR0 W38 W38 W W 11.00 -2.348 -8.002 2.369 +IR0 W39 W39 W W 11.00 1.458 7.873 -0.199 +IR0 W40 W40 W W 11.00 1.261 7.200 2.446 +IR0 W41 W41 W W 11.00 7.395 0.949 -1.345 +IR0 W42 W42 W W 11.00 7.920 0.962 1.339 +IR0 W43 W43 W W 11.00 -7.957 -1.831 -2.281 +IR0 W44 W44 W W 11.00 -8.816 -1.802 0.318 +IR0 W45 W45 W W 11.00 1.006 -8.812 -0.065 +IR0 W46 W46 W W 11.00 0.844 -8.091 2.570 +IR0 W47 W47 W W 11.00 -1.765 7.966 -0.395 +IR0 W48 W48 W W 11.00 -1.928 7.295 2.253 +IR0 W5 W5 W W 11.00 -2.014 -6.609 -2.387 +IR0 W7 W7 W W 11.00 1.519 5.716 -2.284 +IR0 W8 W8 W W 10.00 1.145 4.298 3.222 +IR0 W6 W6 W W 10.00 -2.323 -5.081 3.095 +IR0 W9 W9 W W 11.00 4.537 1.029 -2.277 +IR0 O3 O3 O O 0 -4.825 1.098 -1.145 +IR0 O4 O4 O OP -1 -5.616 1.170 1.205 +IR0 O1 O1 O O 0 4.153 -1.961 -0.548 +IR0 O10 O10 O O 0 4.712 0.875 1.855 +IR0 O11 O11 O OP -1 0.958 -5.650 -0.812 +IR0 O12 O12 O O 0 -4.905 -1.709 -1.125 +IR0 O13 O13 O OP -1 -5.698 -1.697 1.225 +IR0 O14 O14 O OP -1 -1.627 4.793 -1.073 +IR0 O15 O15 O O 0 0.796 -4.982 1.571 +IR0 O16 O16 O O 0 -1.760 4.169 1.324 +IR0 O17 O17 O OP -1 5.132 -3.993 0.491 +IR0 O18 O18 O OP -1 -5.922 3.146 -0.270 +IR0 O19 O19 O OP -1 -3.980 -5.953 0.315 +IR0 O2 O2 O OP -1 4.649 -1.993 1.882 +IR0 O20 O20 O OP -1 3.135 5.117 0.652 +IR0 O21 O21 O OP -1 5.309 2.833 0.436 +IR0 O22 O22 O OP -1 2.831 -6.140 0.745 +IR0 O23 O23 O OP -1 -6.112 -3.679 -0.215 +IR0 O24 O24 O OP -1 -3.676 5.310 0.232 +IR0 O25 O25 O OP -1 6.566 -1.952 0.226 +IR0 O26 O26 O OP -1 -7.315 1.098 -0.672 +IR0 O27 O27 O OP -1 -1.963 -7.366 0.793 +IR0 O28 O28 O OP -1 1.074 6.535 0.846 +IR0 O29 O29 O OP -1 6.628 0.711 0.201 +IR0 O30 O30 O OP -1 -7.392 -1.566 -0.654 +IR0 O31 O31 O OP -1 0.695 -7.440 0.961 +IR0 O32 O32 O OP -1 -1.583 6.616 0.686 +IR0 O33 O33 O O -2 4.594 -3.929 -2.181 +IR0 O34 O34 O O -2 -5.059 3.034 -2.855 +IR0 O35 O35 O O -2 -3.743 -6.850 -2.380 +IR0 O36 O36 O O -2 3.236 5.955 -2.069 +IR0 O37 O37 O O -2 -6.963 3.105 2.385 +IR0 O38 O38 O O -2 5.872 -3.895 3.253 +IR0 O39 O39 O O -2 2.888 4.444 3.282 +IR0 O40 O40 O O -2 -4.060 -5.229 2.942 +IR0 O41 O41 O O -2 6.145 -2.049 -2.592 +IR0 O42 O42 O O -2 -6.552 1.146 -3.419 +IR0 O43 O43 O O -2 -1.885 -8.272 -1.909 +IR0 O44 O44 O O -2 1.343 7.389 -1.860 +IR0 O45 O45 O O -2 -8.363 1.216 1.975 +IR0 O46 O46 O O -2 7.279 -1.998 2.980 +IR0 O47 O47 O O -2 0.982 5.975 3.643 +IR0 O48 O48 O O -2 -2.213 -6.750 3.564 +IR0 O49 O49 O O -2 4.776 2.762 -2.235 +IR0 O5 O5 O OP -1 -1.902 -5.570 -0.993 +IR0 O50 O50 O O -2 2.886 -7.032 -1.963 +IR0 O51 O51 O O -2 -5.247 -3.658 -2.802 +IR0 O52 O52 O O -2 -3.388 6.180 -2.477 +IR0 O53 O53 O O -2 -7.149 -3.535 2.438 +IR0 O54 O54 O O -2 -3.793 4.623 2.863 +IR0 O55 O55 O O -2 5.988 2.745 3.202 +IR0 O56 O56 O O -2 2.619 -5.415 3.366 +IR0 O57 O57 O O -2 6.224 0.798 -2.617 +IR0 O58 O58 O O -2 -6.635 -1.702 -3.398 +IR0 O59 O59 O O -2 0.906 -8.348 -1.733 +IR0 O6 O6 O O 0 -2.005 -4.904 1.394 +IR0 O60 O60 O O -2 -1.446 7.473 -2.026 +IR0 O61 O61 O O -2 -8.441 -1.580 1.996 +IR0 O62 O62 O O -2 7.341 0.797 2.966 +IR0 O63 O63 O O -2 -1.862 6.054 3.466 +IR0 O64 O64 O O -2 0.628 -6.830 3.743 +IR0 O65 O65 O O -2 7.102 -3.980 -1.390 +IR0 O66 O66 O O -2 -7.646 3.099 -2.377 +IR0 O67 O67 O O -2 -3.944 -8.524 -0.523 +IR0 O68 O68 O O -2 3.204 7.671 -0.233 +IR0 O69 O69 O O -2 -8.533 3.171 0.432 +IR0 O7 O7 O OP -1 1.235 4.703 -0.895 +IR0 O70 O70 O O -2 7.635 -4.007 1.508 +IR0 O71 O71 O O -2 2.986 6.987 2.627 +IR0 O72 O72 O O -2 -4.082 -7.783 2.328 +IR0 O73 O73 O O -2 7.281 2.691 -1.435 +IR0 O74 O74 O O -2 -7.831 -3.574 -2.323 +IR0 O75 O75 O O -2 2.760 -8.709 -0.100 +IR0 O76 O76 O O -2 -3.502 7.860 -0.645 +IR0 O77 O77 O O -2 -8.720 -3.549 0.486 +IR0 O78 O78 O O -2 7.811 2.713 1.464 +IR0 O79 O79 O O -2 -3.671 7.175 2.217 +IR0 O8 O8 O O 0 1.041 4.086 1.499 +IR0 O80 O80 O O -2 2.578 -7.969 2.747 +IR0 O81 O81 O O -2 3.954 -0.568 -2.749 +IR0 O82 O82 O O -2 -4.362 -0.338 -3.276 +IR0 O83 O83 O O -2 -0.364 -6.265 -2.908 +IR0 O84 O84 O O -2 -0.056 5.357 -2.994 +IR0 O85 O85 O O -2 -6.415 -0.227 3.185 +IR0 O86 O86 O O -2 5.186 -0.556 3.913 +IR0 O87 O87 O O -2 -0.504 3.784 3.581 +IR0 O88 O88 O O -2 -0.730 -4.554 3.643 +IR0 O89 O89 O O -2 4.032 -5.557 -0.852 +IR0 O9 O9 O OP -1 4.225 0.848 -0.576 +IR0 O90 O90 O O -2 4.301 4.442 -0.934 +IR0 O91 O91 O O -2 -4.665 4.693 -1.500 +IR0 O92 O92 O O -2 -4.939 -5.310 -1.417 +IR0 O93 O93 O O -2 -5.367 4.228 1.421 +IR0 O94 O94 O O -2 -5.618 -4.760 1.499 +IR0 O95 O95 O O -2 4.372 -5.037 2.137 +IR0 O96 O96 O O -2 4.609 3.949 2.052 +IR0 O97 O97 O O -2 8.050 -0.669 -1.582 +IR0 O98 O98 O O -2 -8.570 -0.215 -2.625 +IR0 O99 O99 O O -2 -0.631 -9.487 -0.082 +IR0 P1 P1 P P 0 5.147 -2.468 0.507 +IR0 P2 P2 P P 0 -5.941 1.621 -0.229 +IR0 P3 P3 P P 0 -2.456 -5.970 0.385 +IR0 P4 P4 P P 0 1.614 5.132 0.532 +IR0 P5 P5 P P 0 5.242 1.309 0.480 +IR0 P6 P6 P P 0 -6.047 -2.155 -0.201 +IR0 P7 P7 P P 0 1.311 -6.074 0.623 +IR0 P8 P8 P P 0 -2.153 5.243 0.300 +IR0 O100 O100 O O -2 -0.137 8.640 -0.222 +IR0 O101 O101 O O -2 -9.482 -0.167 0.179 +IR0 O102 O102 O O -2 8.605 -0.670 1.314 +IR0 O103 O103 O O -2 -0.330 7.931 2.633 +IR0 O104 O104 O O -2 -0.789 -8.722 2.762 +IR0 O105 O105 O O -2 6.400 -5.633 0.270 +IR0 O106 O106 O O -2 -7.148 4.782 -0.675 +IR0 O107 O107 O O -2 -5.639 -7.199 0.534 +IR0 O108 O108 O O -2 4.755 6.371 1.050 +IR0 O109 O109 O O -2 6.663 4.401 0.200 +IR0 O110 O110 O O -2 -7.426 -5.252 -0.592 +IR0 O111 O111 O O -2 4.380 -7.472 1.165 +IR0 O112 O112 O O -2 -5.263 6.648 0.432 +IR0 O113 O113 O O -2 8.591 -2.565 -0.182 +IR0 O114 O114 O O -2 -9.273 1.706 -1.337 +IR0 O115 O115 O O -2 -2.611 -9.356 1.306 +IR0 O116 O116 O O -2 1.661 8.535 1.400 +IR0 O117 O117 O O -2 8.685 1.216 -0.205 +IR0 O118 O118 O O -2 -9.381 -2.075 -1.307 +IR0 O119 O119 O O -2 1.163 -9.461 1.544 +IR0 O120 O120 O O -2 -2.116 8.646 1.170 +IR0 O121 O121 O O -1 2.732 -2.469 -2.251 +IR0 O122 O122 O O -1 -3.206 1.576 -2.676 +IR0 O123 O123 O O -1 -2.375 -5.117 -3.202 +IR0 O124 O124 O O -1 1.974 4.207 -3.020 +IR0 O125 O125 O O -1 -5.279 1.801 3.396 +IR0 O126 O126 O O -1 4.052 -2.604 4.024 +IR0 O127 O127 O O -1 1.430 2.584 3.161 +IR0 O128 O128 O O -1 -2.600 -3.369 2.965 +IR0 O129 O129 O O -1 2.839 1.407 -2.294 +IR0 O130 O130 O O -1 1.728 -5.230 -2.945 +IR0 O131 O131 O O -1 -3.316 -2.302 -2.646 +IR0 O132 O132 O O -1 -2.145 4.339 -3.275 +IR0 O133 O133 O O -1 -5.392 -2.313 3.424 +IR0 O134 O134 O O -1 -2.433 2.689 2.919 +IR0 O135 O135 O O -1 4.132 1.523 3.988 +IR0 O136 O136 O O -1 1.276 -3.477 3.214 +IR0 O137 O137 O O -1 4.355 -2.486 -3.959 +IR0 O138 O138 O O -1 -4.611 1.556 -4.565 +IR0 O139 O139 O O -1 -2.128 -7.313 -3.974 +IR0 O140 O140 O O -1 1.827 6.388 -3.860 +IR0 O141 O141 O O -1 -7.516 1.608 4.064 +IR0 O142 O142 O O -1 6.188 -2.360 4.960 +IR0 O143 O143 O O -1 1.325 4.118 4.944 +IR0 O144 O144 O O -1 -2.713 -4.869 4.777 +IR0 O145 O145 O O -1 4.465 1.304 -3.994 +IR0 O146 O146 O O -1 -4.719 -2.234 -4.537 +IR0 O147 O147 O O -1 1.459 -7.415 -3.747 +IR0 O148 O148 O O -1 -1.747 6.504 -4.079 +IR0 O149 O149 O O -1 -7.615 -1.983 4.092 +IR0 O150 O150 O O -1 6.256 1.225 4.933 +IR0 O151 O151 O O -1 -2.469 4.223 4.708 +IR0 O152 O152 O O -1 1.071 -4.978 5.017 +IR0 O153 O153 O O -1 6.125 -5.792 -2.291 +IR0 O154 O154 O O -1 -6.564 4.893 -3.185 +IR0 O155 O155 O O -1 -5.809 -7.883 -1.847 +IR0 O156 O156 O O -1 5.218 7.008 -1.305 +IR0 O157 O157 O O -1 -7.951 5.135 1.643 +IR0 O158 O158 O O -1 6.903 -5.950 2.674 +IR0 O159 O159 O O -1 4.731 5.968 3.600 +IR0 O160 O160 O O -1 -5.930 -6.746 3.059 +IR0 O161 O161 O O -1 6.408 4.539 -2.363 +IR0 O162 O162 O O -1 -6.850 -5.438 -3.100 +IR0 O163 O163 O O -1 4.814 -8.171 -1.172 +IR0 O164 O164 O O -1 -5.411 7.297 -1.951 +IR0 O165 O165 O O -1 -8.246 -5.519 1.731 +IR0 O166 O166 O O -1 7.190 4.704 2.603 +IR0 O167 O167 O O -1 -5.576 6.247 2.967 +IR0 O168 O168 O O -1 4.373 -7.033 3.709 +IR0 O169 O169 O O -1 8.415 -2.632 -2.610 +IR0 O170 O170 O O -1 -8.800 1.729 -3.725 +IR0 O171 O171 O O -1 -2.580 -10.286 -0.939 +IR0 O172 O172 O O -1 1.904 9.424 -0.848 +IR0 O173 O173 O O -1 -10.322 1.839 0.850 +IR0 O174 O174 O O -1 9.360 -2.664 2.122 +IR0 O175 O175 O O -1 1.555 8.239 3.810 +IR0 O176 O176 O O -1 -2.809 -9.014 3.707 +IR0 O177 O177 O O -1 8.522 1.260 -2.634 +IR0 O178 O178 O O -1 -8.915 -2.164 -3.694 +IR0 O179 O179 O O -1 1.364 -10.395 -0.691 +IR0 O180 O180 O O -1 -2.041 9.537 -1.091 +IR0 O181 O181 O O -1 -10.433 -2.113 0.883 +IR0 O182 O182 O O -1 9.454 1.287 2.095 +IR0 O183 O183 O O -1 -2.328 8.351 3.577 +IR0 O184 O184 O O -1 1.076 -9.123 3.952 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +IR0 O3 O(PO3) +IR0 O4 O(PO3) +IR0 O1 O(PO3) +IR0 O10 O(PO3) +IR0 O11 O(PO3) +IR0 O12 O(PO3) +IR0 O13 O(PO3) +IR0 O14 O(PO3) +IR0 O15 O(PO3) +IR0 O16 O(PO3) +IR0 O17 O(PO3) +IR0 O18 O(PO3) +IR0 O19 O(PO3) +IR0 O2 O(PO3) +IR0 O20 O(PO3) +IR0 O21 O(PO3) +IR0 O22 O(PO3) +IR0 O23 O(PO3) +IR0 O24 O(PO3) +IR0 O25 O(PO3) +IR0 O26 O(PO3) +IR0 O27 O(PO3) +IR0 O28 O(PO3) +IR0 O29 O(PO3) +IR0 O30 O(PO3) +IR0 O31 O(PO3) +IR0 O32 O(PO3) +IR0 O33 O +IR0 O34 O +IR0 O35 O +IR0 O36 O +IR0 O37 O +IR0 O38 O +IR0 O39 O +IR0 O40 O +IR0 O41 O +IR0 O42 O +IR0 O43 O +IR0 O44 O +IR0 O45 O +IR0 O46 O +IR0 O47 O +IR0 O48 O +IR0 O49 O +IR0 O5 O(PO3) +IR0 O50 O +IR0 O51 O +IR0 O52 O +IR0 O53 O +IR0 O54 O +IR0 O55 O +IR0 O56 O +IR0 O57 O +IR0 O58 O +IR0 O59 O +IR0 O6 O(PO3) +IR0 O60 O +IR0 O61 O +IR0 O62 O +IR0 O63 O +IR0 O64 O +IR0 O65 O +IR0 O66 O +IR0 O67 O +IR0 O68 O +IR0 O69 O +IR0 O7 O(PO3) +IR0 O70 O +IR0 O71 O +IR0 O72 O +IR0 O73 O +IR0 O74 O +IR0 O75 O +IR0 O76 O +IR0 O77 O +IR0 O78 O +IR0 O79 O +IR0 O8 O(PO3) +IR0 O80 O +IR0 O81 O +IR0 O82 O +IR0 O83 O +IR0 O84 O +IR0 O85 O +IR0 O86 O +IR0 O87 O +IR0 O88 O +IR0 O89 O +IR0 O9 O(PO3) +IR0 O90 O +IR0 O91 O +IR0 O92 O +IR0 O93 O +IR0 O94 O +IR0 O95 O +IR0 O96 O +IR0 O97 O +IR0 O98 O +IR0 O99 O +IR0 P1 P(O)4 +IR0 P2 P(O)4 +IR0 P3 P(O)4 +IR0 P4 P(O)4 +IR0 P5 P(O)4 +IR0 P6 P(O)4 +IR0 P7 P(O)4 +IR0 P8 P(O)4 +IR0 O100 O +IR0 O101 O +IR0 O102 O +IR0 O103 O +IR0 O104 O +IR0 O105 O +IR0 O106 O +IR0 O107 O +IR0 O108 O +IR0 O109 O +IR0 O110 O +IR0 O111 O +IR0 O112 O +IR0 O113 O +IR0 O114 O +IR0 O115 O +IR0 O116 O +IR0 O117 O +IR0 O118 O +IR0 O119 O +IR0 O120 O +IR0 O121 O +IR0 O122 O +IR0 O123 O +IR0 O124 O +IR0 O125 O +IR0 O126 O +IR0 O127 O +IR0 O128 O +IR0 O129 O +IR0 O130 O +IR0 O131 O +IR0 O132 O +IR0 O133 O +IR0 O134 O +IR0 O135 O +IR0 O136 O +IR0 O137 O +IR0 O138 O +IR0 O139 O +IR0 O140 O +IR0 O141 O +IR0 O142 O +IR0 O143 O +IR0 O144 O +IR0 O145 O +IR0 O146 O +IR0 O147 O +IR0 O148 O +IR0 O149 O +IR0 O150 O +IR0 O151 O +IR0 O152 O +IR0 O153 O +IR0 O154 O +IR0 O155 O +IR0 O156 O +IR0 O157 O +IR0 O158 O +IR0 O159 O +IR0 O160 O +IR0 O161 O +IR0 O162 O +IR0 O163 O +IR0 O164 O +IR0 O165 O +IR0 O166 O +IR0 O167 O +IR0 O168 O +IR0 O169 O +IR0 O170 O +IR0 O171 O +IR0 O172 O +IR0 O173 O +IR0 O174 O +IR0 O175 O +IR0 O176 O +IR0 O177 O +IR0 O178 O +IR0 O179 O +IR0 O180 O +IR0 O181 O +IR0 O182 O +IR0 O183 O +IR0 O184 O + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +IR0 O3 W3 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O4 W4 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O1 W1 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O10 W10 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O11 W13 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O12 W11 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O13 W12 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O14 W15 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O15 W14 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O16 W16 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O17 W17 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O17 W18 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O18 W19 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O18 W20 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O19 W21 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O19 W22 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O2 W2 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O20 W23 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O20 W24 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O21 W25 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O21 W26 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O22 W27 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O22 W31 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O23 W28 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O23 W29 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O24 W30 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O24 W32 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O25 W33 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O25 W34 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O26 W35 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O26 W36 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O27 W37 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O27 W38 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O28 W39 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O28 W40 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O29 W41 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O29 W42 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O30 W43 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O30 W44 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O31 W45 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O31 W46 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O32 W47 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O32 W48 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O33 W1 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O33 W17 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O34 W19 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O34 W3 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O35 W21 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O35 W5 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O36 W23 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O36 W7 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O37 W20 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O37 W4 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O38 W18 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O38 W2 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O39 W24 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O39 W8 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O40 W22 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O40 W6 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O41 W1 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O41 W33 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O42 W3 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O42 W35 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O43 W37 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O43 W5 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O44 W39 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O44 W7 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O45 W36 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O45 W4 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O46 W2 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O46 W34 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O47 W40 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O47 W8 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O48 W38 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O48 W6 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O49 W25 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O49 W9 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O5 W5 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O50 W13 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O50 W27 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O51 W11 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O51 W28 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O52 W15 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O52 W30 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O53 W12 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O53 W29 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O54 W16 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O54 W32 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O55 W10 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O55 W26 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O56 W14 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O56 W31 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O57 W41 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O57 W9 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O58 W11 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O58 W43 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O59 W13 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O59 W45 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O6 W6 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O60 W15 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O60 W47 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O61 W12 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O61 W44 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O62 W10 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O62 W42 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O63 W16 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O63 W48 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O64 W14 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O64 W46 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O65 W17 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O65 W33 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O66 W19 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O66 W35 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O67 W21 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O67 W37 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O68 W23 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O68 W39 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O69 W20 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O69 W36 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O7 W7 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O70 W18 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O70 W34 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O71 W24 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O71 W40 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O72 W22 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O72 W38 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O73 W25 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O73 W41 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O74 W28 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O74 W43 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O75 W27 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O75 W45 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O76 W30 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O76 W47 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O77 W29 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O77 W44 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O78 W26 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O78 W42 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O79 W32 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O79 W48 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O8 W8 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O80 W31 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O80 W46 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O81 W1 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O81 W9 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O82 W11 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O82 W3 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O83 W13 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O83 W5 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O84 W15 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O84 W7 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O85 W12 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O85 W4 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O86 W10 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O86 W2 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O87 W16 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O87 W8 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O88 W14 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O88 W6 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O89 W17 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O89 W27 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O9 W9 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O90 W23 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O90 W25 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O91 W19 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O91 W30 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O92 W21 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O92 W28 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O93 W20 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O93 W32 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O94 W22 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O94 W29 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O95 W18 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O95 W31 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O96 W24 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O96 W26 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O97 W33 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O97 W41 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O98 W35 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O98 W43 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O99 W37 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O99 W45 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W1 O121 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W1 O137 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W10 O135 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W10 O150 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W11 O131 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W11 O146 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W12 O133 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W12 O149 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W13 O130 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W13 O147 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W14 O136 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W14 O152 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W15 O132 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W15 O148 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W16 O134 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W16 O151 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W17 O105 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W17 O153 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W18 O105 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W18 O158 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W19 O106 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W19 O154 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W2 O126 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W2 O142 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W20 O106 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W20 O157 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W21 O107 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W21 O155 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W22 O107 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W22 O160 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W23 O108 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W23 O156 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W24 O108 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W24 O159 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W25 O109 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W25 O161 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W26 O109 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W26 O166 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W27 O111 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W27 O163 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W28 O110 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W28 O162 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W29 O110 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W29 O165 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W3 O122 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W3 O138 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W30 O112 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W30 O164 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W31 O111 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W31 O168 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W32 O112 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W32 O167 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W33 O113 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W33 O169 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W34 O102 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W34 O113 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W34 O174 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W35 O114 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W35 O170 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W36 O101 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W36 O114 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W36 O173 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W37 O115 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W37 O171 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W38 O104 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W38 O115 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W38 O176 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W39 O100 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W39 O116 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W39 O172 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W4 O125 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W4 O141 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W40 O103 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W40 O116 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W40 O175 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W41 O117 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W41 O177 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W42 O102 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W42 O117 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W42 O182 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W43 O118 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W43 O178 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W44 O101 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W44 O118 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W44 O181 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W45 O119 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W45 O179 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W46 O104 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W46 O119 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W46 O184 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W47 O100 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W47 O120 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W47 O180 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W48 O103 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W48 O120 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W48 O183 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W5 O123 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W5 O139 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W6 O128 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W6 O144 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W7 O124 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W7 O140 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W8 O127 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W8 O143 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W9 O129 SINGLE n 1.74 0.03 1.74 0.03 +IR0 W9 O145 SINGLE n 1.74 0.03 1.74 0.03 +IR0 O3 P2 DOUBLE n 1.538 0.0200 1.538 0.0200 +IR0 O4 P2 SINGLE n 1.538 0.0200 1.538 0.0200 +IR0 O1 P1 DOUBLE n 1.538 0.0200 1.538 0.0200 +IR0 O10 P5 DOUBLE n 1.538 0.0200 1.538 0.0200 +IR0 O11 P7 SINGLE n 1.538 0.0200 1.538 0.0200 +IR0 O12 P6 DOUBLE n 1.538 0.0200 1.538 0.0200 +IR0 O13 P6 SINGLE n 1.538 0.0200 1.538 0.0200 +IR0 O14 P8 SINGLE n 1.538 0.0200 1.538 0.0200 +IR0 O15 P7 DOUBLE n 1.538 0.0200 1.538 0.0200 +IR0 O16 P8 DOUBLE n 1.538 0.0200 1.538 0.0200 +IR0 O17 P1 SINGLE n 1.538 0.0200 1.538 0.0200 +IR0 O18 P2 SINGLE n 1.538 0.0200 1.538 0.0200 +IR0 O19 P3 SINGLE n 1.538 0.0200 1.538 0.0200 +IR0 O2 P1 SINGLE n 1.538 0.0200 1.538 0.0200 +IR0 O20 P4 SINGLE n 1.538 0.0200 1.538 0.0200 +IR0 O21 P5 SINGLE n 1.538 0.0200 1.538 0.0200 +IR0 O22 P7 SINGLE n 1.538 0.0200 1.538 0.0200 +IR0 O23 P6 SINGLE n 1.538 0.0200 1.538 0.0200 +IR0 O24 P8 SINGLE n 1.538 0.0200 1.538 0.0200 +IR0 O25 P1 SINGLE n 1.538 0.0200 1.538 0.0200 +IR0 O26 P2 SINGLE n 1.538 0.0200 1.538 0.0200 +IR0 O27 P3 SINGLE n 1.538 0.0200 1.538 0.0200 +IR0 O28 P4 SINGLE n 1.538 0.0200 1.538 0.0200 +IR0 O29 P5 SINGLE n 1.538 0.0200 1.538 0.0200 +IR0 O30 P6 SINGLE n 1.538 0.0200 1.538 0.0200 +IR0 O31 P7 SINGLE n 1.538 0.0200 1.538 0.0200 +IR0 O32 P8 SINGLE n 1.538 0.0200 1.538 0.0200 +IR0 O5 P3 SINGLE n 1.538 0.0200 1.538 0.0200 +IR0 O6 P3 DOUBLE n 1.538 0.0200 1.538 0.0200 +IR0 O7 P4 SINGLE n 1.538 0.0200 1.538 0.0200 +IR0 O8 P4 DOUBLE n 1.538 0.0200 1.538 0.0200 +IR0 O9 P5 SINGLE n 1.538 0.0200 1.538 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +IR0 W3 O3 P2 109.47 5.0 +IR0 W3 O34 W19 109.47 5.0 +IR0 W3 O42 W35 109.47 5.0 +IR0 W3 O82 W11 109.47 5.0 +IR0 W4 O4 P2 109.47 5.0 +IR0 W4 O37 W20 109.47 5.0 +IR0 W4 O45 W36 109.47 5.0 +IR0 W4 O85 W12 109.47 5.0 +IR0 W1 O1 P1 109.47 5.0 +IR0 W1 O33 W17 109.47 5.0 +IR0 W1 O41 W33 109.47 5.0 +IR0 W1 O81 W9 109.47 5.0 +IR0 W10 O10 P5 109.47 5.0 +IR0 W10 O55 W26 109.47 5.0 +IR0 W10 O62 W42 109.47 5.0 +IR0 W10 O86 W2 109.47 5.0 +IR0 W13 O11 P7 109.47 5.0 +IR0 W13 O50 W27 109.47 5.0 +IR0 W13 O59 W45 109.47 5.0 +IR0 W13 O83 W5 109.47 5.0 +IR0 W11 O12 P6 109.47 5.0 +IR0 W11 O51 W28 109.47 5.0 +IR0 W11 O58 W43 109.47 5.0 +IR0 W12 O13 P6 109.47 5.0 +IR0 W12 O53 W29 109.47 5.0 +IR0 W12 O61 W44 109.47 5.0 +IR0 W15 O14 P8 109.47 5.0 +IR0 W15 O52 W30 109.47 5.0 +IR0 W15 O60 W47 109.47 5.0 +IR0 W15 O84 W7 109.47 5.0 +IR0 W14 O15 P7 109.47 5.0 +IR0 W14 O56 W31 109.47 5.0 +IR0 W14 O64 W46 109.47 5.0 +IR0 W14 O88 W6 109.47 5.0 +IR0 W16 O16 P8 109.47 5.0 +IR0 W16 O54 W32 109.47 5.0 +IR0 W16 O63 W48 109.47 5.0 +IR0 W16 O87 W8 109.47 5.0 +IR0 W17 O17 P1 109.47 5.0 +IR0 W17 O17 W18 109.47 5.0 +IR0 W17 O65 W33 109.47 5.0 +IR0 W17 O89 W27 109.47 5.0 +IR0 W17 O105 W18 109.47 5.0 +IR0 W18 O17 P1 109.47 5.0 +IR0 W18 O38 W2 109.47 5.0 +IR0 W18 O70 W34 109.47 5.0 +IR0 W18 O95 W31 109.47 5.0 +IR0 W19 O18 P2 109.47 5.0 +IR0 W19 O18 W20 109.47 5.0 +IR0 W19 O66 W35 109.47 5.0 +IR0 W19 O91 W30 109.47 5.0 +IR0 W19 O106 W20 109.47 5.0 +IR0 W20 O18 P2 109.47 5.0 +IR0 W20 O69 W36 109.47 5.0 +IR0 W20 O93 W32 109.47 5.0 +IR0 W21 O19 P3 109.47 5.0 +IR0 W21 O19 W22 109.47 5.0 +IR0 W21 O35 W5 109.47 5.0 +IR0 W21 O67 W37 109.47 5.0 +IR0 W21 O92 W28 109.47 5.0 +IR0 W21 O107 W22 109.47 5.0 +IR0 W22 O19 P3 109.47 5.0 +IR0 W22 O40 W6 109.47 5.0 +IR0 W22 O72 W38 109.47 5.0 +IR0 W22 O94 W29 109.47 5.0 +IR0 W2 O2 P1 109.47 5.0 +IR0 W2 O46 W34 109.47 5.0 +IR0 W23 O20 P4 109.47 5.0 +IR0 W23 O20 W24 109.47 5.0 +IR0 W23 O36 W7 109.47 5.0 +IR0 W23 O68 W39 109.47 5.0 +IR0 W23 O90 W25 109.47 5.0 +IR0 W23 O108 W24 109.47 5.0 +IR0 W24 O20 P4 109.47 5.0 +IR0 W24 O39 W8 109.47 5.0 +IR0 W24 O71 W40 109.47 5.0 +IR0 W24 O96 W26 109.47 5.0 +IR0 W25 O21 P5 109.47 5.0 +IR0 W25 O21 W26 109.47 5.0 +IR0 W25 O49 W9 109.47 5.0 +IR0 W25 O73 W41 109.47 5.0 +IR0 W25 O109 W26 109.47 5.0 +IR0 W26 O21 P5 109.47 5.0 +IR0 W26 O78 W42 109.47 5.0 +IR0 W27 O22 P7 109.47 5.0 +IR0 W27 O22 W31 109.47 5.0 +IR0 W27 O75 W45 109.47 5.0 +IR0 W27 O111 W31 109.47 5.0 +IR0 W31 O22 P7 109.47 5.0 +IR0 W31 O80 W46 109.47 5.0 +IR0 W28 O23 P6 109.47 5.0 +IR0 W28 O23 W29 109.47 5.0 +IR0 W28 O74 W43 109.47 5.0 +IR0 W28 O110 W29 109.47 5.0 +IR0 W29 O23 P6 109.47 5.0 +IR0 W29 O77 W44 109.47 5.0 +IR0 W30 O24 P8 109.47 5.0 +IR0 W30 O24 W32 109.47 5.0 +IR0 W30 O76 W47 109.47 5.0 +IR0 W30 O112 W32 109.47 5.0 +IR0 W32 O24 P8 109.47 5.0 +IR0 W32 O79 W48 109.47 5.0 +IR0 W33 O25 P1 109.47 5.0 +IR0 W33 O25 W34 109.47 5.0 +IR0 W33 O97 W41 109.47 5.0 +IR0 W33 O113 W34 109.47 5.0 +IR0 W34 O25 P1 109.47 5.0 +IR0 W34 O102 W42 109.47 5.0 +IR0 W35 O26 P2 109.47 5.0 +IR0 W35 O26 W36 109.47 5.0 +IR0 W35 O98 W43 109.47 5.0 +IR0 W35 O114 W36 109.47 5.0 +IR0 W36 O26 P2 109.47 5.0 +IR0 W36 O101 W44 109.47 5.0 +IR0 W37 O27 P3 109.47 5.0 +IR0 W37 O27 W38 109.47 5.0 +IR0 W37 O43 W5 109.47 5.0 +IR0 W37 O99 W45 109.47 5.0 +IR0 W37 O115 W38 109.47 5.0 +IR0 W38 O27 P3 109.47 5.0 +IR0 W38 O48 W6 109.47 5.0 +IR0 W38 O104 W46 109.47 5.0 +IR0 W39 O28 P4 109.47 5.0 +IR0 W39 O28 W40 109.47 5.0 +IR0 W39 O44 W7 109.47 5.0 +IR0 W39 O100 W47 109.47 5.0 +IR0 W39 O116 W40 109.47 5.0 +IR0 W40 O28 P4 109.47 5.0 +IR0 W40 O47 W8 109.47 5.0 +IR0 W40 O103 W48 109.47 5.0 +IR0 W41 O29 P5 109.47 5.0 +IR0 W41 O29 W42 109.47 5.0 +IR0 W41 O57 W9 109.47 5.0 +IR0 W41 O117 W42 109.47 5.0 +IR0 W42 O29 P5 109.47 5.0 +IR0 W43 O30 P6 109.47 5.0 +IR0 W43 O30 W44 109.47 5.0 +IR0 W43 O118 W44 109.47 5.0 +IR0 W44 O30 P6 109.47 5.0 +IR0 W45 O31 P7 109.47 5.0 +IR0 W45 O31 W46 109.47 5.0 +IR0 W45 O119 W46 109.47 5.0 +IR0 W46 O31 P7 109.47 5.0 +IR0 W47 O32 P8 109.47 5.0 +IR0 W47 O32 W48 109.47 5.0 +IR0 W47 O120 W48 109.47 5.0 +IR0 W48 O32 P8 109.47 5.0 +IR0 W5 O5 P3 109.47 5.0 +IR0 W7 O7 P4 109.47 5.0 +IR0 W8 O8 P4 109.47 5.0 +IR0 W6 O6 P3 109.47 5.0 +IR0 W9 O9 P5 109.47 5.0 +IR0 O1 P1 O17 109.433 3.00 +IR0 O1 P1 O2 109.433 3.00 +IR0 O1 P1 O25 109.433 3.00 +IR0 O17 P1 O2 109.433 3.00 +IR0 O17 P1 O25 109.433 3.00 +IR0 O2 P1 O25 109.433 3.00 +IR0 O3 P2 O4 109.433 3.00 +IR0 O3 P2 O18 109.433 3.00 +IR0 O3 P2 O26 109.433 3.00 +IR0 O4 P2 O18 109.433 3.00 +IR0 O4 P2 O26 109.433 3.00 +IR0 O18 P2 O26 109.433 3.00 +IR0 O19 P3 O27 109.433 3.00 +IR0 O19 P3 O5 109.433 3.00 +IR0 O19 P3 O6 109.433 3.00 +IR0 O27 P3 O5 109.433 3.00 +IR0 O27 P3 O6 109.433 3.00 +IR0 O5 P3 O6 109.433 3.00 +IR0 O20 P4 O28 109.433 3.00 +IR0 O20 P4 O7 109.433 3.00 +IR0 O20 P4 O8 109.433 3.00 +IR0 O28 P4 O7 109.433 3.00 +IR0 O28 P4 O8 109.433 3.00 +IR0 O7 P4 O8 109.433 3.00 +IR0 O10 P5 O21 109.433 3.00 +IR0 O10 P5 O29 109.433 3.00 +IR0 O10 P5 O9 109.433 3.00 +IR0 O21 P5 O29 109.433 3.00 +IR0 O21 P5 O9 109.433 3.00 +IR0 O29 P5 O9 109.433 3.00 +IR0 O12 P6 O13 109.433 3.00 +IR0 O12 P6 O23 109.433 3.00 +IR0 O12 P6 O30 109.433 3.00 +IR0 O13 P6 O23 109.433 3.00 +IR0 O13 P6 O30 109.433 3.00 +IR0 O23 P6 O30 109.433 3.00 +IR0 O11 P7 O15 109.433 3.00 +IR0 O11 P7 O22 109.433 3.00 +IR0 O11 P7 O31 109.433 3.00 +IR0 O15 P7 O22 109.433 3.00 +IR0 O15 P7 O31 109.433 3.00 +IR0 O22 P7 O31 109.433 3.00 +IR0 O14 P8 O16 109.433 3.00 +IR0 O14 P8 O24 109.433 3.00 +IR0 O14 P8 O32 109.433 3.00 +IR0 O16 P8 O24 109.433 3.00 +IR0 O16 P8 O32 109.433 3.00 +IR0 O24 P8 O32 109.433 3.00 +IR0 O81 W1 O121 89.68 7.0 +IR0 O81 W1 O1 89.68 7.0 +IR0 O81 W1 O33 168.94 8.32 +IR0 O81 W1 O41 89.68 7.0 +IR0 O81 W1 O137 89.68 7.0 +IR0 O121 W1 O1 89.68 7.0 +IR0 O121 W1 O33 89.68 7.0 +IR0 O121 W1 O41 168.94 8.32 +IR0 O121 W1 O137 89.68 7.0 +IR0 O1 W1 O33 89.68 7.0 +IR0 O1 W1 O41 89.68 7.0 +IR0 O1 W1 O137 168.32 7.43 +IR0 O33 W1 O41 89.68 7.0 +IR0 O33 W1 O137 89.68 7.0 +IR0 O41 W1 O137 89.68 7.0 +IR0 O10 W10 O86 89.68 7.0 +IR0 O10 W10 O135 89.68 7.0 +IR0 O10 W10 O55 89.68 7.0 +IR0 O10 W10 O62 89.68 7.0 +IR0 O10 W10 O150 168.94 8.32 +IR0 O86 W10 O135 89.68 7.0 +IR0 O86 W10 O55 168.94 8.32 +IR0 O86 W10 O62 89.68 7.0 +IR0 O86 W10 O150 89.68 7.0 +IR0 O135 W10 O55 89.68 7.0 +IR0 O135 W10 O62 168.32 7.43 +IR0 O135 W10 O150 89.68 7.0 +IR0 O55 W10 O62 89.68 7.0 +IR0 O55 W10 O150 89.68 7.0 +IR0 O62 W10 O150 89.68 7.0 +IR0 O12 W11 O51 89.68 7.0 +IR0 O12 W11 O58 89.68 7.0 +IR0 O12 W11 O82 89.68 7.0 +IR0 O12 W11 O146 168.94 8.32 +IR0 O12 W11 O131 89.68 7.0 +IR0 O51 W11 O58 89.68 7.0 +IR0 O51 W11 O82 168.94 8.32 +IR0 O51 W11 O146 89.68 7.0 +IR0 O51 W11 O131 89.68 7.0 +IR0 O58 W11 O82 89.68 7.0 +IR0 O58 W11 O146 89.68 7.0 +IR0 O58 W11 O131 168.32 7.43 +IR0 O82 W11 O146 89.68 7.0 +IR0 O82 W11 O131 89.68 7.0 +IR0 O146 W11 O131 89.68 7.0 +IR0 O13 W12 O53 89.68 7.0 +IR0 O13 W12 O61 89.68 7.0 +IR0 O13 W12 O85 89.68 7.0 +IR0 O13 W12 O149 168.94 8.32 +IR0 O13 W12 O133 89.68 7.0 +IR0 O53 W12 O61 89.68 7.0 +IR0 O53 W12 O85 168.94 8.32 +IR0 O53 W12 O149 89.68 7.0 +IR0 O53 W12 O133 89.68 7.0 +IR0 O61 W12 O85 89.68 7.0 +IR0 O61 W12 O149 89.68 7.0 +IR0 O61 W12 O133 168.32 7.43 +IR0 O85 W12 O149 89.68 7.0 +IR0 O85 W12 O133 89.68 7.0 +IR0 O149 W12 O133 89.68 7.0 +IR0 O83 W13 O11 89.68 7.0 +IR0 O83 W13 O50 168.94 8.32 +IR0 O83 W13 O59 89.68 7.0 +IR0 O83 W13 O147 89.68 7.0 +IR0 O83 W13 O130 89.68 7.0 +IR0 O11 W13 O50 89.68 7.0 +IR0 O11 W13 O59 89.68 7.0 +IR0 O11 W13 O147 168.94 8.32 +IR0 O11 W13 O130 89.68 7.0 +IR0 O50 W13 O59 89.68 7.0 +IR0 O50 W13 O147 89.68 7.0 +IR0 O50 W13 O130 89.68 7.0 +IR0 O59 W13 O147 89.68 7.0 +IR0 O59 W13 O130 168.32 7.43 +IR0 O147 W13 O130 89.68 7.0 +IR0 O88 W14 O15 89.68 7.0 +IR0 O88 W14 O56 168.94 8.32 +IR0 O88 W14 O64 89.68 7.0 +IR0 O88 W14 O136 89.68 7.0 +IR0 O88 W14 O152 89.68 7.0 +IR0 O15 W14 O56 89.68 7.0 +IR0 O15 W14 O64 89.68 7.0 +IR0 O15 W14 O136 89.68 7.0 +IR0 O15 W14 O152 168.94 8.32 +IR0 O56 W14 O64 89.68 7.0 +IR0 O56 W14 O136 89.68 7.0 +IR0 O56 W14 O152 89.68 7.0 +IR0 O64 W14 O136 168.32 7.43 +IR0 O64 W14 O152 89.68 7.0 +IR0 O136 W14 O152 89.68 7.0 +IR0 O132 W15 O14 89.68 7.0 +IR0 O132 W15 O52 89.68 7.0 +IR0 O132 W15 O60 168.94 8.32 +IR0 O132 W15 O84 89.68 7.0 +IR0 O132 W15 O148 89.68 7.0 +IR0 O14 W15 O52 89.68 7.0 +IR0 O14 W15 O60 89.68 7.0 +IR0 O14 W15 O84 89.68 7.0 +IR0 O14 W15 O148 168.94 8.32 +IR0 O52 W15 O60 89.68 7.0 +IR0 O52 W15 O84 168.32 7.43 +IR0 O52 W15 O148 89.68 7.0 +IR0 O60 W15 O84 89.68 7.0 +IR0 O60 W15 O148 89.68 7.0 +IR0 O84 W15 O148 89.68 7.0 +IR0 O134 W16 O16 89.68 7.0 +IR0 O134 W16 O54 89.68 7.0 +IR0 O134 W16 O63 168.94 8.32 +IR0 O134 W16 O87 89.68 7.0 +IR0 O134 W16 O151 89.68 7.0 +IR0 O16 W16 O54 89.68 7.0 +IR0 O16 W16 O63 89.68 7.0 +IR0 O16 W16 O87 89.68 7.0 +IR0 O16 W16 O151 168.94 8.32 +IR0 O54 W16 O63 89.68 7.0 +IR0 O54 W16 O87 168.32 7.43 +IR0 O54 W16 O151 89.68 7.0 +IR0 O63 W16 O87 89.68 7.0 +IR0 O63 W16 O151 89.68 7.0 +IR0 O87 W16 O151 89.68 7.0 +IR0 O89 W17 O33 89.68 7.0 +IR0 O89 W17 O65 168.94 8.32 +IR0 O89 W17 O153 89.68 7.0 +IR0 O89 W17 O17 89.68 7.0 +IR0 O89 W17 O105 89.68 7.0 +IR0 O33 W17 O65 89.68 7.0 +IR0 O33 W17 O153 89.68 7.0 +IR0 O33 W17 O17 89.68 7.0 +IR0 O33 W17 O105 168.94 8.32 +IR0 O65 W17 O153 89.68 7.0 +IR0 O65 W17 O17 89.68 7.0 +IR0 O65 W17 O105 89.68 7.0 +IR0 O153 W17 O17 168.32 7.43 +IR0 O153 W17 O105 89.68 7.0 +IR0 O17 W17 O105 89.68 7.0 +IR0 O95 W18 O17 89.68 7.0 +IR0 O95 W18 O38 89.68 7.0 +IR0 O95 W18 O70 168.94 8.32 +IR0 O95 W18 O105 89.68 7.0 +IR0 O95 W18 O158 89.68 7.0 +IR0 O17 W18 O38 89.68 7.0 +IR0 O17 W18 O70 89.68 7.0 +IR0 O17 W18 O105 89.68 7.0 +IR0 O17 W18 O158 168.94 8.32 +IR0 O38 W18 O70 89.68 7.0 +IR0 O38 W18 O105 168.32 7.43 +IR0 O38 W18 O158 89.68 7.0 +IR0 O70 W18 O105 89.68 7.0 +IR0 O70 W18 O158 89.68 7.0 +IR0 O105 W18 O158 89.68 7.0 +IR0 O34 W19 O66 89.68 7.0 +IR0 O34 W19 O91 89.68 7.0 +IR0 O34 W19 O106 168.94 8.32 +IR0 O34 W19 O154 89.68 7.0 +IR0 O34 W19 O18 89.68 7.0 +IR0 O66 W19 O91 168.94 8.32 +IR0 O66 W19 O106 89.68 7.0 +IR0 O66 W19 O154 89.68 7.0 +IR0 O66 W19 O18 89.68 7.0 +IR0 O91 W19 O106 89.68 7.0 +IR0 O91 W19 O154 89.68 7.0 +IR0 O91 W19 O18 89.68 7.0 +IR0 O106 W19 O154 89.68 7.0 +IR0 O106 W19 O18 89.68 7.0 +IR0 O154 W19 O18 168.32 7.43 +IR0 O2 W2 O126 89.68 7.0 +IR0 O2 W2 O38 89.68 7.0 +IR0 O2 W2 O46 89.68 7.0 +IR0 O2 W2 O86 89.68 7.0 +IR0 O2 W2 O142 168.94 8.32 +IR0 O126 W2 O38 89.68 7.0 +IR0 O126 W2 O46 168.94 8.32 +IR0 O126 W2 O86 89.68 7.0 +IR0 O126 W2 O142 89.68 7.0 +IR0 O38 W2 O46 89.68 7.0 +IR0 O38 W2 O86 168.32 7.43 +IR0 O38 W2 O142 89.68 7.0 +IR0 O46 W2 O86 89.68 7.0 +IR0 O46 W2 O142 89.68 7.0 +IR0 O86 W2 O142 89.68 7.0 +IR0 O106 W20 O18 89.68 7.0 +IR0 O106 W20 O37 168.94 8.32 +IR0 O106 W20 O69 89.68 7.0 +IR0 O106 W20 O93 89.68 7.0 +IR0 O106 W20 O157 89.68 7.0 +IR0 O18 W20 O37 89.68 7.0 +IR0 O18 W20 O69 89.68 7.0 +IR0 O18 W20 O93 89.68 7.0 +IR0 O18 W20 O157 168.94 8.32 +IR0 O37 W20 O69 89.68 7.0 +IR0 O37 W20 O93 89.68 7.0 +IR0 O37 W20 O157 89.68 7.0 +IR0 O69 W20 O93 168.32 7.43 +IR0 O69 W20 O157 89.68 7.0 +IR0 O93 W20 O157 89.68 7.0 +IR0 O35 W21 O67 89.68 7.0 +IR0 O35 W21 O92 89.68 7.0 +IR0 O35 W21 O155 89.68 7.0 +IR0 O35 W21 O19 89.68 7.0 +IR0 O35 W21 O107 168.94 8.32 +IR0 O67 W21 O92 168.94 8.32 +IR0 O67 W21 O155 89.68 7.0 +IR0 O67 W21 O19 89.68 7.0 +IR0 O67 W21 O107 89.68 7.0 +IR0 O92 W21 O155 89.68 7.0 +IR0 O92 W21 O19 89.68 7.0 +IR0 O92 W21 O107 89.68 7.0 +IR0 O155 W21 O19 168.32 7.43 +IR0 O155 W21 O107 89.68 7.0 +IR0 O19 W21 O107 89.68 7.0 +IR0 O19 W22 O40 89.68 7.0 +IR0 O19 W22 O72 89.68 7.0 +IR0 O19 W22 O94 89.68 7.0 +IR0 O19 W22 O107 89.68 7.0 +IR0 O19 W22 O160 168.94 8.32 +IR0 O40 W22 O72 89.68 7.0 +IR0 O40 W22 O94 89.68 7.0 +IR0 O40 W22 O107 168.94 8.32 +IR0 O40 W22 O160 89.68 7.0 +IR0 O72 W22 O94 168.32 7.43 +IR0 O72 W22 O107 89.68 7.0 +IR0 O72 W22 O160 89.68 7.0 +IR0 O94 W22 O107 89.68 7.0 +IR0 O94 W22 O160 89.68 7.0 +IR0 O107 W22 O160 89.68 7.0 +IR0 O36 W23 O68 89.68 7.0 +IR0 O36 W23 O156 89.68 7.0 +IR0 O36 W23 O90 89.68 7.0 +IR0 O36 W23 O20 89.68 7.0 +IR0 O36 W23 O108 168.94 8.32 +IR0 O68 W23 O156 89.68 7.0 +IR0 O68 W23 O90 168.94 8.32 +IR0 O68 W23 O20 89.68 7.0 +IR0 O68 W23 O108 89.68 7.0 +IR0 O156 W23 O90 89.68 7.0 +IR0 O156 W23 O20 168.32 7.43 +IR0 O156 W23 O108 89.68 7.0 +IR0 O90 W23 O20 89.68 7.0 +IR0 O90 W23 O108 89.68 7.0 +IR0 O20 W23 O108 89.68 7.0 +IR0 O20 W24 O39 89.68 7.0 +IR0 O20 W24 O71 89.68 7.0 +IR0 O20 W24 O108 89.68 7.0 +IR0 O20 W24 O159 168.94 8.32 +IR0 O20 W24 O96 89.68 7.0 +IR0 O39 W24 O71 89.68 7.0 +IR0 O39 W24 O108 168.94 8.32 +IR0 O39 W24 O159 89.68 7.0 +IR0 O39 W24 O96 89.68 7.0 +IR0 O71 W24 O108 89.68 7.0 +IR0 O71 W24 O159 89.68 7.0 +IR0 O71 W24 O96 168.32 7.43 +IR0 O108 W24 O159 89.68 7.0 +IR0 O108 W24 O96 89.68 7.0 +IR0 O159 W24 O96 89.68 7.0 +IR0 O49 W25 O73 89.68 7.0 +IR0 O49 W25 O90 89.68 7.0 +IR0 O49 W25 O161 89.68 7.0 +IR0 O49 W25 O21 89.68 7.0 +IR0 O49 W25 O109 168.94 8.32 +IR0 O73 W25 O90 168.94 8.32 +IR0 O73 W25 O161 89.68 7.0 +IR0 O73 W25 O21 89.68 7.0 +IR0 O73 W25 O109 89.68 7.0 +IR0 O90 W25 O161 89.68 7.0 +IR0 O90 W25 O21 89.68 7.0 +IR0 O90 W25 O109 89.68 7.0 +IR0 O161 W25 O21 168.32 7.43 +IR0 O161 W25 O109 89.68 7.0 +IR0 O21 W25 O109 89.68 7.0 +IR0 O21 W26 O55 89.68 7.0 +IR0 O21 W26 O78 89.68 7.0 +IR0 O21 W26 O109 89.68 7.0 +IR0 O21 W26 O96 89.68 7.0 +IR0 O21 W26 O166 168.94 8.32 +IR0 O55 W26 O78 89.68 7.0 +IR0 O55 W26 O109 168.94 8.32 +IR0 O55 W26 O96 89.68 7.0 +IR0 O55 W26 O166 89.68 7.0 +IR0 O78 W26 O109 89.68 7.0 +IR0 O78 W26 O96 168.32 7.43 +IR0 O78 W26 O166 89.68 7.0 +IR0 O109 W26 O96 89.68 7.0 +IR0 O109 W26 O166 89.68 7.0 +IR0 O96 W26 O166 89.68 7.0 +IR0 O22 W27 O50 89.68 7.0 +IR0 O22 W27 O75 89.68 7.0 +IR0 O22 W27 O89 89.68 7.0 +IR0 O22 W27 O111 89.68 7.0 +IR0 O22 W27 O163 168.94 8.32 +IR0 O50 W27 O75 89.68 7.0 +IR0 O50 W27 O89 89.68 7.0 +IR0 O50 W27 O111 168.94 8.32 +IR0 O50 W27 O163 89.68 7.0 +IR0 O75 W27 O89 168.32 7.43 +IR0 O75 W27 O111 89.68 7.0 +IR0 O75 W27 O163 89.68 7.0 +IR0 O89 W27 O111 89.68 7.0 +IR0 O89 W27 O163 89.68 7.0 +IR0 O111 W27 O163 89.68 7.0 +IR0 O92 W28 O110 89.68 7.0 +IR0 O92 W28 O162 89.68 7.0 +IR0 O92 W28 O23 89.68 7.0 +IR0 O92 W28 O51 89.68 7.0 +IR0 O92 W28 O74 168.94 8.32 +IR0 O110 W28 O162 89.68 7.0 +IR0 O110 W28 O23 89.68 7.0 +IR0 O110 W28 O51 168.94 8.32 +IR0 O110 W28 O74 89.68 7.0 +IR0 O162 W28 O23 168.32 7.43 +IR0 O162 W28 O51 89.68 7.0 +IR0 O162 W28 O74 89.68 7.0 +IR0 O23 W28 O51 89.68 7.0 +IR0 O23 W28 O74 89.68 7.0 +IR0 O51 W28 O74 89.68 7.0 +IR0 O110 W29 O23 89.68 7.0 +IR0 O110 W29 O94 89.68 7.0 +IR0 O110 W29 O165 89.68 7.0 +IR0 O110 W29 O53 168.94 8.32 +IR0 O110 W29 O77 89.68 7.0 +IR0 O23 W29 O94 89.68 7.0 +IR0 O23 W29 O165 168.94 8.32 +IR0 O23 W29 O53 89.68 7.0 +IR0 O23 W29 O77 89.68 7.0 +IR0 O94 W29 O165 89.68 7.0 +IR0 O94 W29 O53 89.68 7.0 +IR0 O94 W29 O77 168.32 7.43 +IR0 O165 W29 O53 89.68 7.0 +IR0 O165 W29 O77 89.68 7.0 +IR0 O53 W29 O77 89.68 7.0 +IR0 O82 W3 O3 89.68 7.0 +IR0 O82 W3 O34 168.94 8.32 +IR0 O82 W3 O42 89.68 7.0 +IR0 O82 W3 O138 89.68 7.0 +IR0 O82 W3 O122 89.68 7.0 +IR0 O3 W3 O34 89.68 7.0 +IR0 O3 W3 O42 89.68 7.0 +IR0 O3 W3 O138 168.94 8.32 +IR0 O3 W3 O122 89.68 7.0 +IR0 O34 W3 O42 89.68 7.0 +IR0 O34 W3 O138 89.68 7.0 +IR0 O34 W3 O122 89.68 7.0 +IR0 O42 W3 O138 89.68 7.0 +IR0 O42 W3 O122 168.32 7.43 +IR0 O138 W3 O122 89.68 7.0 +IR0 O91 W30 O164 89.68 7.0 +IR0 O91 W30 O52 89.68 7.0 +IR0 O91 W30 O76 168.94 8.32 +IR0 O91 W30 O112 89.68 7.0 +IR0 O91 W30 O24 89.68 7.0 +IR0 O164 W30 O52 89.68 7.0 +IR0 O164 W30 O76 89.68 7.0 +IR0 O164 W30 O112 89.68 7.0 +IR0 O164 W30 O24 168.94 8.32 +IR0 O52 W30 O76 89.68 7.0 +IR0 O52 W30 O112 168.32 7.43 +IR0 O52 W30 O24 89.68 7.0 +IR0 O76 W30 O112 89.68 7.0 +IR0 O76 W30 O24 89.68 7.0 +IR0 O112 W30 O24 89.68 7.0 +IR0 O22 W31 O111 89.68 7.0 +IR0 O22 W31 O56 89.68 7.0 +IR0 O22 W31 O80 89.68 7.0 +IR0 O22 W31 O95 89.68 7.0 +IR0 O22 W31 O168 168.94 8.32 +IR0 O111 W31 O56 168.94 8.32 +IR0 O111 W31 O80 89.68 7.0 +IR0 O111 W31 O95 89.68 7.0 +IR0 O111 W31 O168 89.68 7.0 +IR0 O56 W31 O80 89.68 7.0 +IR0 O56 W31 O95 89.68 7.0 +IR0 O56 W31 O168 89.68 7.0 +IR0 O80 W31 O95 168.32 7.43 +IR0 O80 W31 O168 89.68 7.0 +IR0 O95 W31 O168 89.68 7.0 +IR0 O93 W32 O24 89.68 7.0 +IR0 O93 W32 O54 89.68 7.0 +IR0 O93 W32 O79 168.94 8.32 +IR0 O93 W32 O112 89.68 7.0 +IR0 O93 W32 O167 89.68 7.0 +IR0 O24 W32 O54 89.68 7.0 +IR0 O24 W32 O79 89.68 7.0 +IR0 O24 W32 O112 89.68 7.0 +IR0 O24 W32 O167 168.94 8.32 +IR0 O54 W32 O79 89.68 7.0 +IR0 O54 W32 O112 168.32 7.43 +IR0 O54 W32 O167 89.68 7.0 +IR0 O79 W32 O112 89.68 7.0 +IR0 O79 W32 O167 89.68 7.0 +IR0 O112 W32 O167 89.68 7.0 +IR0 O41 W33 O65 89.68 7.0 +IR0 O41 W33 O97 89.68 7.0 +IR0 O41 W33 O169 89.68 7.0 +IR0 O41 W33 O25 89.68 7.0 +IR0 O41 W33 O113 168.94 8.32 +IR0 O65 W33 O97 168.94 8.32 +IR0 O65 W33 O169 89.68 7.0 +IR0 O65 W33 O25 89.68 7.0 +IR0 O65 W33 O113 89.68 7.0 +IR0 O97 W33 O169 89.68 7.0 +IR0 O97 W33 O25 89.68 7.0 +IR0 O97 W33 O113 89.68 7.0 +IR0 O169 W33 O25 168.32 7.43 +IR0 O169 W33 O113 89.68 7.0 +IR0 O25 W33 O113 89.68 7.0 +IR0 O25 W34 O46 89.68 7.0 +IR0 O25 W34 O70 89.68 7.0 +IR0 O25 W34 O102 89.68 7.0 +IR0 O25 W34 O113 89.68 7.0 +IR0 O25 W34 O174 168.94 8.32 +IR0 O46 W34 O70 89.68 7.0 +IR0 O46 W34 O102 89.68 7.0 +IR0 O46 W34 O113 168.94 8.32 +IR0 O46 W34 O174 89.68 7.0 +IR0 O70 W34 O102 168.32 7.43 +IR0 O70 W34 O113 89.68 7.0 +IR0 O70 W34 O174 89.68 7.0 +IR0 O102 W34 O113 89.68 7.0 +IR0 O102 W34 O174 89.68 7.0 +IR0 O113 W34 O174 89.68 7.0 +IR0 O98 W35 O114 89.68 7.0 +IR0 O98 W35 O170 89.68 7.0 +IR0 O98 W35 O26 89.68 7.0 +IR0 O98 W35 O42 89.68 7.0 +IR0 O98 W35 O66 168.94 8.32 +IR0 O114 W35 O170 89.68 7.0 +IR0 O114 W35 O26 89.68 7.0 +IR0 O114 W35 O42 168.94 8.32 +IR0 O114 W35 O66 89.68 7.0 +IR0 O170 W35 O26 168.32 7.43 +IR0 O170 W35 O42 89.68 7.0 +IR0 O170 W35 O66 89.68 7.0 +IR0 O26 W35 O42 89.68 7.0 +IR0 O26 W35 O66 89.68 7.0 +IR0 O42 W35 O66 89.68 7.0 +IR0 O114 W36 O26 89.68 7.0 +IR0 O114 W36 O101 89.68 7.0 +IR0 O114 W36 O173 89.68 7.0 +IR0 O114 W36 O45 168.94 8.32 +IR0 O114 W36 O69 89.68 7.0 +IR0 O26 W36 O101 89.68 7.0 +IR0 O26 W36 O173 168.94 8.32 +IR0 O26 W36 O45 89.68 7.0 +IR0 O26 W36 O69 89.68 7.0 +IR0 O101 W36 O173 89.68 7.0 +IR0 O101 W36 O45 89.68 7.0 +IR0 O101 W36 O69 168.32 7.43 +IR0 O173 W36 O45 89.68 7.0 +IR0 O173 W36 O69 89.68 7.0 +IR0 O45 W36 O69 89.68 7.0 +IR0 O43 W37 O67 89.68 7.0 +IR0 O43 W37 O99 89.68 7.0 +IR0 O43 W37 O115 168.94 8.32 +IR0 O43 W37 O171 89.68 7.0 +IR0 O43 W37 O27 89.68 7.0 +IR0 O67 W37 O99 168.94 8.32 +IR0 O67 W37 O115 89.68 7.0 +IR0 O67 W37 O171 89.68 7.0 +IR0 O67 W37 O27 89.68 7.0 +IR0 O99 W37 O115 89.68 7.0 +IR0 O99 W37 O171 89.68 7.0 +IR0 O99 W37 O27 89.68 7.0 +IR0 O115 W37 O171 89.68 7.0 +IR0 O115 W37 O27 89.68 7.0 +IR0 O171 W37 O27 168.32 7.43 +IR0 O115 W38 O27 89.68 7.0 +IR0 O115 W38 O48 168.94 8.32 +IR0 O115 W38 O72 89.68 7.0 +IR0 O115 W38 O104 89.68 7.0 +IR0 O115 W38 O176 89.68 7.0 +IR0 O27 W38 O48 89.68 7.0 +IR0 O27 W38 O72 89.68 7.0 +IR0 O27 W38 O104 89.68 7.0 +IR0 O27 W38 O176 168.94 8.32 +IR0 O48 W38 O72 89.68 7.0 +IR0 O48 W38 O104 89.68 7.0 +IR0 O48 W38 O176 89.68 7.0 +IR0 O72 W38 O104 168.32 7.43 +IR0 O72 W38 O176 89.68 7.0 +IR0 O104 W38 O176 89.68 7.0 +IR0 O100 W39 O44 89.68 7.0 +IR0 O100 W39 O68 168.94 8.32 +IR0 O100 W39 O172 89.68 7.0 +IR0 O100 W39 O28 89.68 7.0 +IR0 O100 W39 O116 89.68 7.0 +IR0 O44 W39 O68 89.68 7.0 +IR0 O44 W39 O172 89.68 7.0 +IR0 O44 W39 O28 89.68 7.0 +IR0 O44 W39 O116 168.94 8.32 +IR0 O68 W39 O172 89.68 7.0 +IR0 O68 W39 O28 89.68 7.0 +IR0 O68 W39 O116 89.68 7.0 +IR0 O172 W39 O28 168.32 7.43 +IR0 O172 W39 O116 89.68 7.0 +IR0 O28 W39 O116 89.68 7.0 +IR0 O85 W4 O4 89.68 7.0 +IR0 O85 W4 O37 168.94 8.32 +IR0 O85 W4 O45 89.68 7.0 +IR0 O85 W4 O125 89.68 7.0 +IR0 O85 W4 O141 89.68 7.0 +IR0 O4 W4 O37 89.68 7.0 +IR0 O4 W4 O45 89.68 7.0 +IR0 O4 W4 O125 89.68 7.0 +IR0 O4 W4 O141 168.94 8.32 +IR0 O37 W4 O45 89.68 7.0 +IR0 O37 W4 O125 89.68 7.0 +IR0 O37 W4 O141 89.68 7.0 +IR0 O45 W4 O125 168.32 7.43 +IR0 O45 W4 O141 89.68 7.0 +IR0 O125 W4 O141 89.68 7.0 +IR0 O103 W40 O28 89.68 7.0 +IR0 O103 W40 O47 89.68 7.0 +IR0 O103 W40 O71 168.94 8.32 +IR0 O103 W40 O116 89.68 7.0 +IR0 O103 W40 O175 89.68 7.0 +IR0 O28 W40 O47 89.68 7.0 +IR0 O28 W40 O71 89.68 7.0 +IR0 O28 W40 O116 89.68 7.0 +IR0 O28 W40 O175 168.94 8.32 +IR0 O47 W40 O71 89.68 7.0 +IR0 O47 W40 O116 168.32 7.43 +IR0 O47 W40 O175 89.68 7.0 +IR0 O71 W40 O116 89.68 7.0 +IR0 O71 W40 O175 89.68 7.0 +IR0 O116 W40 O175 89.68 7.0 +IR0 O97 W41 O57 89.68 7.0 +IR0 O97 W41 O73 168.94 8.32 +IR0 O97 W41 O177 89.68 7.0 +IR0 O97 W41 O29 89.68 7.0 +IR0 O97 W41 O117 89.68 7.0 +IR0 O57 W41 O73 89.68 7.0 +IR0 O57 W41 O177 89.68 7.0 +IR0 O57 W41 O29 89.68 7.0 +IR0 O57 W41 O117 168.94 8.32 +IR0 O73 W41 O177 89.68 7.0 +IR0 O73 W41 O29 89.68 7.0 +IR0 O73 W41 O117 89.68 7.0 +IR0 O177 W41 O29 168.32 7.43 +IR0 O177 W41 O117 89.68 7.0 +IR0 O29 W41 O117 89.68 7.0 +IR0 O102 W42 O29 89.68 7.0 +IR0 O102 W42 O62 89.68 7.0 +IR0 O102 W42 O78 168.94 8.32 +IR0 O102 W42 O117 89.68 7.0 +IR0 O102 W42 O182 89.68 7.0 +IR0 O29 W42 O62 89.68 7.0 +IR0 O29 W42 O78 89.68 7.0 +IR0 O29 W42 O117 89.68 7.0 +IR0 O29 W42 O182 168.94 8.32 +IR0 O62 W42 O78 89.68 7.0 +IR0 O62 W42 O117 168.32 7.43 +IR0 O62 W42 O182 89.68 7.0 +IR0 O78 W42 O117 89.68 7.0 +IR0 O78 W42 O182 89.68 7.0 +IR0 O117 W42 O182 89.68 7.0 +IR0 O118 W43 O178 89.68 7.0 +IR0 O118 W43 O30 89.68 7.0 +IR0 O118 W43 O58 168.94 8.32 +IR0 O118 W43 O74 89.68 7.0 +IR0 O118 W43 O98 89.68 7.0 +IR0 O178 W43 O30 168.94 8.32 +IR0 O178 W43 O58 89.68 7.0 +IR0 O178 W43 O74 89.68 7.0 +IR0 O178 W43 O98 89.68 7.0 +IR0 O30 W43 O58 89.68 7.0 +IR0 O30 W43 O74 89.68 7.0 +IR0 O30 W43 O98 89.68 7.0 +IR0 O58 W43 O74 89.68 7.0 +IR0 O58 W43 O98 89.68 7.0 +IR0 O74 W43 O98 168.32 7.43 +IR0 O118 W44 O30 89.68 7.0 +IR0 O118 W44 O181 89.68 7.0 +IR0 O118 W44 O61 168.94 8.32 +IR0 O118 W44 O77 89.68 7.0 +IR0 O118 W44 O101 89.68 7.0 +IR0 O30 W44 O181 168.94 8.32 +IR0 O30 W44 O61 89.68 7.0 +IR0 O30 W44 O77 89.68 7.0 +IR0 O30 W44 O101 89.68 7.0 +IR0 O181 W44 O61 89.68 7.0 +IR0 O181 W44 O77 89.68 7.0 +IR0 O181 W44 O101 89.68 7.0 +IR0 O61 W44 O77 89.68 7.0 +IR0 O61 W44 O101 89.68 7.0 +IR0 O77 W44 O101 168.32 7.43 +IR0 O99 W45 O119 89.68 7.0 +IR0 O99 W45 O179 89.68 7.0 +IR0 O99 W45 O31 89.68 7.0 +IR0 O99 W45 O59 89.68 7.0 +IR0 O99 W45 O75 168.94 8.32 +IR0 O119 W45 O179 89.68 7.0 +IR0 O119 W45 O31 89.68 7.0 +IR0 O119 W45 O59 168.94 8.32 +IR0 O119 W45 O75 89.68 7.0 +IR0 O179 W45 O31 168.32 7.43 +IR0 O179 W45 O59 89.68 7.0 +IR0 O179 W45 O75 89.68 7.0 +IR0 O31 W45 O59 89.68 7.0 +IR0 O31 W45 O75 89.68 7.0 +IR0 O59 W45 O75 89.68 7.0 +IR0 O119 W46 O31 89.68 7.0 +IR0 O119 W46 O104 89.68 7.0 +IR0 O119 W46 O184 89.68 7.0 +IR0 O119 W46 O64 168.94 8.32 +IR0 O119 W46 O80 89.68 7.0 +IR0 O31 W46 O104 89.68 7.0 +IR0 O31 W46 O184 168.94 8.32 +IR0 O31 W46 O64 89.68 7.0 +IR0 O31 W46 O80 89.68 7.0 +IR0 O104 W46 O184 89.68 7.0 +IR0 O104 W46 O64 89.68 7.0 +IR0 O104 W46 O80 168.32 7.43 +IR0 O184 W46 O64 89.68 7.0 +IR0 O184 W46 O80 89.68 7.0 +IR0 O64 W46 O80 89.68 7.0 +IR0 O60 W47 O76 89.68 7.0 +IR0 O60 W47 O100 89.68 7.0 +IR0 O60 W47 O180 89.68 7.0 +IR0 O60 W47 O32 89.68 7.0 +IR0 O60 W47 O120 168.94 8.32 +IR0 O76 W47 O100 168.94 8.32 +IR0 O76 W47 O180 89.68 7.0 +IR0 O76 W47 O32 89.68 7.0 +IR0 O76 W47 O120 89.68 7.0 +IR0 O100 W47 O180 89.68 7.0 +IR0 O100 W47 O32 89.68 7.0 +IR0 O100 W47 O120 89.68 7.0 +IR0 O180 W47 O32 168.32 7.43 +IR0 O180 W47 O120 89.68 7.0 +IR0 O32 W47 O120 89.68 7.0 +IR0 O32 W48 O63 89.68 7.0 +IR0 O32 W48 O79 89.68 7.0 +IR0 O32 W48 O103 89.68 7.0 +IR0 O32 W48 O120 89.68 7.0 +IR0 O32 W48 O183 168.94 8.32 +IR0 O63 W48 O79 89.68 7.0 +IR0 O63 W48 O103 89.68 7.0 +IR0 O63 W48 O120 168.94 8.32 +IR0 O63 W48 O183 89.68 7.0 +IR0 O79 W48 O103 168.32 7.43 +IR0 O79 W48 O120 89.68 7.0 +IR0 O79 W48 O183 89.68 7.0 +IR0 O103 W48 O120 89.68 7.0 +IR0 O103 W48 O183 89.68 7.0 +IR0 O120 W48 O183 89.68 7.0 +IR0 O35 W5 O43 89.68 7.0 +IR0 O35 W5 O5 89.68 7.0 +IR0 O35 W5 O139 89.68 7.0 +IR0 O35 W5 O83 168.94 8.32 +IR0 O35 W5 O123 89.68 7.0 +IR0 O43 W5 O5 89.68 7.0 +IR0 O43 W5 O139 89.68 7.0 +IR0 O43 W5 O83 89.68 7.0 +IR0 O43 W5 O123 168.94 8.32 +IR0 O5 W5 O139 168.32 7.43 +IR0 O5 W5 O83 89.68 7.0 +IR0 O5 W5 O123 89.68 7.0 +IR0 O139 W5 O83 89.68 7.0 +IR0 O139 W5 O123 89.68 7.0 +IR0 O83 W5 O123 89.68 7.0 +IR0 O40 W6 O48 89.68 7.0 +IR0 O40 W6 O6 89.68 7.0 +IR0 O40 W6 O88 168.94 8.32 +IR0 O40 W6 O144 89.68 7.0 +IR0 O40 W6 O128 89.68 7.0 +IR0 O48 W6 O6 89.68 7.0 +IR0 O48 W6 O88 89.68 7.0 +IR0 O48 W6 O144 89.68 7.0 +IR0 O48 W6 O128 168.94 8.32 +IR0 O6 W6 O88 89.68 7.0 +IR0 O6 W6 O144 168.32 7.43 +IR0 O6 W6 O128 89.68 7.0 +IR0 O88 W6 O144 89.68 7.0 +IR0 O88 W6 O128 89.68 7.0 +IR0 O144 W6 O128 89.68 7.0 +IR0 O124 W7 O84 89.68 7.0 +IR0 O124 W7 O36 89.68 7.0 +IR0 O124 W7 O44 168.94 8.32 +IR0 O124 W7 O7 89.68 7.0 +IR0 O124 W7 O140 89.68 7.0 +IR0 O84 W7 O36 168.94 8.32 +IR0 O84 W7 O44 89.68 7.0 +IR0 O84 W7 O7 89.68 7.0 +IR0 O84 W7 O140 89.68 7.0 +IR0 O36 W7 O44 89.68 7.0 +IR0 O36 W7 O7 89.68 7.0 +IR0 O36 W7 O140 89.68 7.0 +IR0 O44 W7 O7 89.68 7.0 +IR0 O44 W7 O140 89.68 7.0 +IR0 O7 W7 O140 168.32 7.43 +IR0 O127 W8 O87 89.68 7.0 +IR0 O127 W8 O39 89.68 7.0 +IR0 O127 W8 O47 168.94 8.32 +IR0 O127 W8 O8 89.68 7.0 +IR0 O127 W8 O143 89.68 7.0 +IR0 O87 W8 O39 168.94 8.32 +IR0 O87 W8 O47 89.68 7.0 +IR0 O87 W8 O8 89.68 7.0 +IR0 O87 W8 O143 89.68 7.0 +IR0 O39 W8 O47 89.68 7.0 +IR0 O39 W8 O8 89.68 7.0 +IR0 O39 W8 O143 89.68 7.0 +IR0 O47 W8 O8 89.68 7.0 +IR0 O47 W8 O143 89.68 7.0 +IR0 O8 W8 O143 168.32 7.43 +IR0 O81 W9 O9 89.68 7.0 +IR0 O81 W9 O129 89.68 7.0 +IR0 O81 W9 O49 168.94 8.32 +IR0 O81 W9 O57 89.68 7.0 +IR0 O81 W9 O145 89.68 7.0 +IR0 O9 W9 O129 89.68 7.0 +IR0 O9 W9 O49 89.68 7.0 +IR0 O9 W9 O57 89.68 7.0 +IR0 O9 W9 O145 168.94 8.32 +IR0 O129 W9 O49 89.68 7.0 +IR0 O129 W9 O57 168.32 7.43 +IR0 O129 W9 O145 89.68 7.0 +IR0 O49 W9 O57 89.68 7.0 +IR0 O49 W9 O145 89.68 7.0 +IR0 O57 W9 O145 89.68 7.0 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +IR0 chir_1 P1 O17 O2 O25 both +IR0 chir_2 P2 O4 O18 O26 both +IR0 chir_3 P3 O19 O27 O5 both +IR0 chir_4 P4 O20 O28 O7 both +IR0 chir_5 P5 O21 O29 O9 both +IR0 chir_6 P6 O13 O23 O30 both +IR0 chir_7 P7 O11 O22 O31 both +IR0 chir_8 P8 O14 O24 O32 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +IR0 acedrg 311 'dictionary generator' +IR0 'acedrg_database' 12 'data source' +IR0 rdkit 2019.09.1 'Chemoinformatics tool' +IR0 servalcat 0.4.93 'optimization tool' +IR0 metalCoord 0.1.64 'metal coordination analysis' diff --git a/i/IRI.cif b/i/IRI.cif index 517433dde..7ea56b7db 100644 --- a/i/IRI.cif +++ b/i/IRI.cif @@ -7,43 +7,44 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -IRI IRI 'IRIDIUM HEXAMMINE ION ' NON-POLYMER 25 7 . +IRI IRI "IRIDIUM HEXAMMINE ION" NON-POLYMER 24 6 . data_comp_IRI loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -IRI N6 N NT3 0.000 0.000 0.000 0.000 -IRI HN61 H H 0.000 0.041 -0.345 0.959 -IRI HN62 H H 0.000 0.811 0.479 -0.393 -IRI HN63 H H 0.000 -0.825 0.529 0.201 -IRI IR IR IR 3.000 -0.040 -1.473 -1.694 -IRI N5 N NT3 0.000 -0.066 -2.924 -3.428 -IRI HN53 H H 0.000 -0.894 -3.064 -3.969 -IRI HN52 H H 0.000 0.268 -3.650 -2.794 -IRI HN51 H H 0.000 0.446 -2.713 -4.284 -IRI N2 N NT3 0.000 1.345 -2.819 -0.561 -IRI HN23 H H 0.000 1.253 -2.899 0.432 -IRI HN22 H H 0.000 2.156 -2.340 -0.954 -IRI HN21 H H 0.000 1.259 -3.830 -0.661 -IRI N3 N NT3 0.000 1.701 -0.377 -2.652 -IRI HN33 H H 0.000 2.223 -1.230 -2.646 -IRI HN32 H H 0.000 2.511 0.102 -3.045 -IRI HN31 H H 0.000 1.154 0.483 -2.695 -IRI N4 N NT3 0.000 -1.438 -0.106 -2.836 -IRI HN43 H H 0.000 -2.141 -0.487 -3.436 -IRI HN42 H H 0.000 -0.627 0.374 -3.229 -IRI HN41 H H 0.000 -2.158 0.422 -2.343 -IRI N1 N NT3 0.000 -1.833 -2.532 -0.825 -IRI HN13 H H 0.000 -1.917 -3.523 -0.926 -IRI HN12 H H 0.000 -2.464 -1.919 -1.341 -IRI HN11 H H 0.000 -1.928 -2.617 0.187 +IRI IR IR IR IR 0.00 20.776 -2.292 2.109 +IRI N1 N1 N N33 1 19.052 -3.131 2.611 +IRI N2 N2 N N33 1 21.708 -3.566 3.307 +IRI N3 N3 N N33 1 22.570 -1.542 1.733 +IRI N4 N4 N N33 1 19.996 -0.938 0.890 +IRI N5 N5 N N33 1 20.873 -3.499 0.541 +IRI N6 N6 N N33 1 20.518 -0.998 3.586 +IRI HN11 HN11 H H 0 18.350 -2.705 2.250 +IRI HN12 HN12 H H 0 18.946 -3.124 3.503 +IRI HN13 HN13 H H 0 19.026 -3.985 2.337 +IRI HN21 HN21 H H 0 21.122 -4.086 3.745 +IRI HN22 HN22 H H 0 22.199 -3.129 3.919 +IRI HN23 HN23 H H 0 22.262 -4.102 2.847 +IRI HN31 HN31 H H 0 22.514 -0.801 1.230 +IRI HN32 HN32 H H 0 23.082 -2.136 1.295 +IRI HN33 HN33 H H 0 22.991 -1.327 2.496 +IRI HN41 HN41 H H 0 19.122 -1.078 0.743 +IRI HN42 HN42 H H 0 20.413 -0.954 0.095 +IRI HN43 HN43 H H 0 20.090 -0.114 1.233 +IRI HN51 HN51 H H 0 20.063 -3.584 0.162 +IRI HN52 HN52 H H 0 21.157 -4.319 0.768 +IRI HN53 HN53 H H 0 21.434 -3.174 -0.081 +IRI HN61 HN61 H H 0 19.680 -0.675 3.579 +IRI HN62 HN62 H H 0 21.082 -0.303 3.508 +IRI HN63 HN63 H H 0 20.659 -1.380 4.386 loop_ _chem_comp_tree.comp_id @@ -51,65 +52,95 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -IRI N6 n/a IR START -IRI HN61 N6 . . -IRI HN62 N6 . . -IRI HN63 N6 . . -IRI IR N6 N1 . -IRI N5 IR HN51 . -IRI HN53 N5 . . -IRI HN52 N5 . . -IRI HN51 N5 . . -IRI N2 IR HN21 . -IRI HN23 N2 . . -IRI HN22 N2 . . -IRI HN21 N2 . . -IRI N3 IR HN31 . -IRI HN33 N3 . . -IRI HN32 N3 . . -IRI HN31 N3 . . -IRI N4 IR HN41 . -IRI HN43 N4 . . -IRI HN42 N4 . . -IRI HN41 N4 . . -IRI N1 IR HN11 . -IRI HN13 N1 . . -IRI HN12 N1 . . -IRI HN11 N1 . END +IRI N6 n/a IR START +IRI HN61 N6 . . +IRI HN62 N6 . . +IRI HN63 N6 . . +IRI IR N6 N1 . +IRI N5 IR HN51 . +IRI HN53 N5 . . +IRI HN52 N5 . . +IRI HN51 N5 . . +IRI N2 IR HN21 . +IRI HN23 N2 . . +IRI HN22 N2 . . +IRI HN21 N2 . . +IRI N3 IR HN31 . +IRI HN33 N3 . . +IRI HN32 N3 . . +IRI HN31 N3 . . +IRI N4 IR HN41 . +IRI HN43 N4 . . +IRI HN42 N4 . . +IRI HN41 N4 . . +IRI N1 IR HN11 . +IRI HN13 N1 . . +IRI HN12 N1 . . +IRI HN11 N1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +IRI N1 N(H)3 +IRI N2 N(H)3 +IRI N3 N(H)3 +IRI N4 N(H)3 +IRI N5 N(H)3 +IRI N6 N(H)3 +IRI HN11 H(NHH) +IRI HN12 H(NHH) +IRI HN13 H(NHH) +IRI HN21 H(NHH) +IRI HN22 H(NHH) +IRI HN23 H(NHH) +IRI HN31 H(NHH) +IRI HN32 H(NHH) +IRI HN33 H(NHH) +IRI HN41 H(NHH) +IRI HN42 H(NHH) +IRI HN43 H(NHH) +IRI HN51 H(NHH) +IRI HN52 H(NHH) +IRI HN53 H(NHH) +IRI HN61 H(NHH) +IRI HN62 H(NHH) +IRI HN63 H(NHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -IRI N1 IR single 2.035 0.020 2.035 0.020 -IRI N2 IR single 2.035 0.020 2.035 0.020 -IRI N3 IR single 2.035 0.020 2.035 0.020 -IRI N4 IR single 2.035 0.020 2.035 0.020 -IRI N5 IR single 2.035 0.020 2.035 0.020 -IRI IR N6 single 2.035 0.020 2.035 0.020 -IRI HN11 N1 single 1.036 0.016 0.914 0.007 -IRI HN12 N1 single 1.036 0.016 0.914 0.007 -IRI HN13 N1 single 1.036 0.016 0.914 0.007 -IRI HN21 N2 single 1.036 0.016 0.914 0.007 -IRI HN22 N2 single 1.036 0.016 0.914 0.007 -IRI HN23 N2 single 1.036 0.016 0.914 0.007 -IRI HN31 N3 single 1.036 0.016 0.914 0.007 -IRI HN32 N3 single 1.036 0.016 0.914 0.007 -IRI HN33 N3 single 1.036 0.016 0.914 0.007 -IRI HN41 N4 single 1.036 0.016 0.914 0.007 -IRI HN42 N4 single 1.036 0.016 0.914 0.007 -IRI HN43 N4 single 1.036 0.016 0.914 0.007 -IRI HN51 N5 single 1.036 0.016 0.914 0.007 -IRI HN52 N5 single 1.036 0.016 0.914 0.007 -IRI HN53 N5 single 1.036 0.016 0.914 0.007 -IRI HN61 N6 single 1.036 0.016 0.914 0.007 -IRI HN62 N6 single 1.036 0.016 0.914 0.007 -IRI HN63 N6 single 1.036 0.016 0.914 0.007 +IRI IR N1 SINGLE n 1.98 0.02 1.98 0.02 +IRI IR N2 SINGLE n 1.98 0.02 1.98 0.02 +IRI IR N3 SINGLE n 1.98 0.02 1.98 0.02 +IRI IR N4 SINGLE n 1.98 0.02 1.98 0.02 +IRI IR N5 SINGLE n 1.98 0.02 1.98 0.02 +IRI IR N6 SINGLE n 1.98 0.02 1.98 0.02 +IRI N1 HN11 SINGLE n 1.018 0.0520 0.898 0.0200 +IRI N1 HN12 SINGLE n 1.018 0.0520 0.898 0.0200 +IRI N1 HN13 SINGLE n 1.018 0.0520 0.898 0.0200 +IRI N2 HN21 SINGLE n 1.018 0.0520 0.898 0.0200 +IRI N2 HN22 SINGLE n 1.018 0.0520 0.898 0.0200 +IRI N2 HN23 SINGLE n 1.018 0.0520 0.898 0.0200 +IRI N3 HN31 SINGLE n 1.018 0.0520 0.898 0.0200 +IRI N3 HN32 SINGLE n 1.018 0.0520 0.898 0.0200 +IRI N3 HN33 SINGLE n 1.018 0.0520 0.898 0.0200 +IRI N4 HN41 SINGLE n 1.018 0.0520 0.898 0.0200 +IRI N4 HN42 SINGLE n 1.018 0.0520 0.898 0.0200 +IRI N4 HN43 SINGLE n 1.018 0.0520 0.898 0.0200 +IRI N5 HN51 SINGLE n 1.018 0.0520 0.898 0.0200 +IRI N5 HN52 SINGLE n 1.018 0.0520 0.898 0.0200 +IRI N5 HN53 SINGLE n 1.018 0.0520 0.898 0.0200 +IRI N6 HN61 SINGLE n 1.018 0.0520 0.898 0.0200 +IRI N6 HN62 SINGLE n 1.018 0.0520 0.898 0.0200 +IRI N6 HN63 SINGLE n 1.018 0.0520 0.898 0.0200 loop_ _chem_comp_angle.comp_id @@ -118,86 +149,65 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -IRI HN61 N6 HN62 109.470 3.000 -IRI HN61 N6 HN63 109.470 3.000 -IRI HN62 N6 HN63 109.470 3.000 -IRI HN61 N6 IR 109.500 3.000 -IRI HN62 N6 IR 109.500 3.000 -IRI HN63 N6 IR 109.500 3.000 -IRI N6 IR N5 180.000 3.000 -IRI N6 IR N2 90.000 3.000 -IRI N6 IR N3 90.000 3.000 -IRI N6 IR N4 90.000 3.000 -IRI N6 IR N1 90.000 3.000 -IRI N5 IR N2 90.000 3.000 -IRI N5 IR N3 90.000 3.000 -IRI N2 IR N3 90.000 3.000 -IRI N5 IR N4 90.000 3.000 -IRI N2 IR N4 180.000 3.000 -IRI N3 IR N4 90.000 3.000 -IRI N5 IR N1 90.000 3.000 -IRI N2 IR N1 90.000 3.000 -IRI N3 IR N1 180.000 3.000 -IRI N4 IR N1 90.000 3.000 -IRI IR N5 HN53 109.500 3.000 -IRI IR N5 HN52 109.500 3.000 -IRI IR N5 HN51 109.500 3.000 -IRI HN53 N5 HN52 109.470 3.000 -IRI HN53 N5 HN51 109.470 3.000 -IRI HN52 N5 HN51 109.470 3.000 -IRI IR N2 HN23 109.500 3.000 -IRI IR N2 HN22 109.500 3.000 -IRI IR N2 HN21 109.500 3.000 -IRI HN23 N2 HN22 109.470 3.000 -IRI HN23 N2 HN21 109.470 3.000 -IRI HN22 N2 HN21 109.470 3.000 -IRI IR N3 HN33 109.500 3.000 -IRI IR N3 HN32 109.500 3.000 -IRI IR N3 HN31 109.500 3.000 -IRI HN33 N3 HN32 109.470 3.000 -IRI HN33 N3 HN31 109.470 3.000 -IRI HN32 N3 HN31 109.470 3.000 -IRI IR N4 HN43 109.500 3.000 -IRI IR N4 HN42 109.500 3.000 -IRI IR N4 HN41 109.500 3.000 -IRI HN43 N4 HN42 109.470 3.000 -IRI HN43 N4 HN41 109.470 3.000 -IRI HN42 N4 HN41 109.470 3.000 -IRI IR N1 HN13 109.500 3.000 -IRI IR N1 HN12 109.500 3.000 -IRI IR N1 HN11 109.500 3.000 -IRI HN13 N1 HN12 109.470 3.000 -IRI HN13 N1 HN11 109.470 3.000 -IRI HN12 N1 HN11 109.470 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -IRI var_1 HN61 N6 IR N3 0.000 20.000 1 -IRI var_2 HN53 N5 IR N3 0.000 20.000 1 -IRI var_3 HN23 N2 IR N6 0.000 20.000 1 -IRI var_4 HN33 N3 IR N6 0.000 20.000 1 -IRI var_5 HN43 N4 IR N6 0.000 20.000 1 -IRI var_6 HN13 N1 IR N6 0.000 20.000 1 +IRI IR N1 HN11 109.47 5.0 +IRI IR N1 HN12 109.47 5.0 +IRI IR N1 HN13 109.47 5.0 +IRI IR N2 HN21 109.47 5.0 +IRI IR N2 HN22 109.47 5.0 +IRI IR N2 HN23 109.47 5.0 +IRI IR N3 HN31 109.47 5.0 +IRI IR N3 HN32 109.47 5.0 +IRI IR N3 HN33 109.47 5.0 +IRI IR N4 HN41 109.47 5.0 +IRI IR N4 HN42 109.47 5.0 +IRI IR N4 HN43 109.47 5.0 +IRI IR N5 HN51 109.47 5.0 +IRI IR N5 HN52 109.47 5.0 +IRI IR N5 HN53 109.47 5.0 +IRI IR N6 HN61 109.47 5.0 +IRI IR N6 HN62 109.47 5.0 +IRI IR N6 HN63 109.47 5.0 +IRI HN11 N1 HN12 107.512 3.00 +IRI HN11 N1 HN13 107.512 3.00 +IRI HN12 N1 HN13 107.512 3.00 +IRI HN21 N2 HN22 107.512 3.00 +IRI HN21 N2 HN23 107.512 3.00 +IRI HN22 N2 HN23 107.512 3.00 +IRI HN31 N3 HN32 107.512 3.00 +IRI HN31 N3 HN33 107.512 3.00 +IRI HN32 N3 HN33 107.512 3.00 +IRI HN41 N4 HN42 107.512 3.00 +IRI HN41 N4 HN43 107.512 3.00 +IRI HN42 N4 HN43 107.512 3.00 +IRI HN51 N5 HN52 107.512 3.00 +IRI HN51 N5 HN53 107.512 3.00 +IRI HN52 N5 HN53 107.512 3.00 +IRI HN61 N6 HN62 107.512 3.00 +IRI HN61 N6 HN63 107.512 3.00 +IRI HN62 N6 HN63 107.512 3.00 +IRI N5 IR N1 90.28 6.94 +IRI N5 IR N4 90.28 6.94 +IRI N5 IR N2 90.28 6.94 +IRI N5 IR N3 90.28 6.94 +IRI N5 IR N6 175.97 11.03 +IRI N1 IR N4 90.28 6.94 +IRI N1 IR N2 90.28 6.94 +IRI N1 IR N3 175.97 11.03 +IRI N1 IR N6 90.28 6.94 +IRI N4 IR N2 175.97 11.03 +IRI N4 IR N3 90.28 6.94 +IRI N4 IR N6 90.28 6.94 +IRI N2 IR N3 90.28 6.94 +IRI N2 IR N6 90.28 6.94 +IRI N3 IR N6 90.28 6.94 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -IRI chir_01 IR N6 N5 N3 cross4 N4 N1 N2 . . +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +IRI acedrg 311 'dictionary generator' +IRI 'acedrg_database' 12 'data source' +IRI rdkit 2019.09.1 'Chemoinformatics tool' +IRI servalcat 0.4.93 'optimization tool' +IRI metalCoord 0.1.63 'metal coordination analysis' diff --git a/i/IRQ.cif b/i/IRQ.cif new file mode 100644 index 000000000..46cc3a308 --- /dev/null +++ b/i/IRQ.cif @@ -0,0 +1,649 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +IRQ IRQ . NON-POLYMER 73 48 . + +data_comp_IRQ +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +IRQ IR1 IR1 IR IR 2.00 -0.984 6.201 1.689 +IRQ C01 C01 C CR16 0 -1.031 3.969 -0.482 +IRQ C02 C02 C CR6 0 -1.155 3.359 -1.716 +IRQ C03 C03 C CR16 0 -1.457 4.190 -2.786 +IRQ C04 C04 C CR16 0 -1.623 5.547 -2.594 +IRQ C05 C05 C CR6 0 -1.481 6.073 -1.310 +IRQ C06 C06 C CR6 0 -1.635 7.521 -0.974 +IRQ C07 C07 C CR16 0 -1.941 8.514 -1.909 +IRQ C08 C08 C CR16 0 -2.059 9.822 -1.490 +IRQ C09 C09 C CR16 0 -1.875 10.124 -0.166 +IRQ C10 C10 C CR16 0 -1.576 9.102 0.701 +IRQ C11 C11 C CR16 0 -4.021 6.325 1.696 +IRQ C12 C12 C CR16 0 -5.292 6.018 2.116 +IRQ C13 C13 C CR16 0 -5.456 4.959 2.970 +IRQ C14 C14 C CR16 0 -4.351 4.242 3.383 +IRQ C15 C15 C CR6 0 -3.087 4.595 2.908 +IRQ C16 C16 C CR6 0 -1.797 3.931 3.273 +IRQ C17 C17 C CR6 0 -1.684 2.735 3.983 +IRQ C18 C18 C CR16 0 -0.447 2.190 4.263 +IRQ C19 C19 C CR6 0 0.681 2.835 3.819 +IRQ C20 C20 C CR16 0 0.588 4.008 3.108 +IRQ C21 C21 C CR6 -1 -0.649 4.560 2.819 +IRQ C22 C22 C CR16 0 1.814 6.325 0.509 +IRQ C23 C23 C CR16 0 3.146 6.652 0.448 +IRQ C24 C24 C CR16 0 3.676 7.415 1.456 +IRQ C25 C25 C CR16 0 2.863 7.826 2.494 +IRQ C26 C26 C CR6 0 1.514 7.470 2.494 +IRQ C27 C27 C CR6 0 0.512 7.826 3.546 +IRQ C28 C28 C CR6 0 0.748 8.685 4.620 +IRQ C29 C29 C CR16 0 -0.245 8.962 5.538 +IRQ C30 C30 C CR6 0 -1.481 8.387 5.377 +IRQ C31 C31 C CR16 0 -1.734 7.545 4.321 +IRQ C32 C32 C CR6 -1 -0.746 7.264 3.391 +IRQ C33 C33 C CH2 0 -0.964 1.869 -1.893 +IRQ C34 C34 C CR5 0 0.637 1.273 -3.763 +IRQ C35 C35 C CH2 0 2.091 0.931 -3.898 +IRQ C36 C36 C CH2 0 2.677 1.118 -2.515 +IRQ C37 C37 C CR5 0 1.512 1.448 -1.630 +IRQ F01 F01 F F 0 -2.464 8.656 6.278 +IRQ F02 F02 F F 0 1.946 9.281 4.829 +IRQ F03 F03 F F 0 1.903 2.303 4.090 +IRQ F04 F04 F F 0 -2.762 2.055 4.444 +IRQ N01 N01 N NR5 0 0.370 1.533 -2.421 +IRQ N02 N02 N NRD6 1 -1.187 5.278 -0.263 +IRQ N03 N03 N NRD6 1 -1.453 7.817 0.327 +IRQ N04 N04 N NRD6 1 -2.927 5.652 2.085 +IRQ N05 N05 N NRD6 1 1.000 6.709 1.505 +IRQ O01 O01 O O 0 -0.190 1.313 -4.681 +IRQ O02 O02 O O 0 1.548 1.624 -0.407 +IRQ H1 H1 H H 0 -0.825 3.420 0.259 +IRQ H2 H2 H H 0 -1.551 3.826 -3.652 +IRQ H3 H3 H H 0 -1.829 6.103 -3.327 +IRQ H4 H4 H H 0 -2.066 8.301 -2.816 +IRQ H5 H5 H H 0 -2.265 10.502 -2.110 +IRQ H6 H6 H H 0 -1.951 11.012 0.143 +IRQ H7 H7 H H 0 -1.450 9.313 1.610 +IRQ H8 H8 H H 0 -3.908 7.054 1.110 +IRQ H9 H9 H H 0 -6.032 6.523 1.822 +IRQ H10 H10 H H 0 -6.316 4.722 3.276 +IRQ H11 H11 H H 0 -4.459 3.519 3.966 +IRQ H12 H12 H H 0 -0.381 1.399 4.742 +IRQ H13 H13 H H 0 1.379 4.425 2.818 +IRQ H14 H14 H H 0 1.451 5.801 -0.184 +IRQ H15 H15 H H 0 3.682 6.359 -0.270 +IRQ H16 H16 H H 0 4.587 7.656 1.443 +IRQ H17 H17 H H 0 3.221 8.347 3.183 +IRQ H18 H18 H H 0 -0.078 9.529 6.252 +IRQ H19 H19 H H 0 -2.591 7.167 4.238 +IRQ H20 H20 H H 0 -1.086 1.423 -1.030 +IRQ H21 H21 H H 0 -1.649 1.529 -2.504 +IRQ H22 H22 H H 0 2.523 1.522 -4.538 +IRQ H23 H23 H H 0 2.200 0.012 -4.197 +IRQ H24 H24 H H 0 3.327 1.842 -2.510 +IRQ H25 H25 H H 0 3.116 0.303 -2.213 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +IRQ C01 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +IRQ C02 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN[5]HH){1|C<3>,1|H<1>} +IRQ C03 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +IRQ C04 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,2|C<3>} +IRQ C05 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +IRQ C06 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +IRQ C07 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +IRQ C08 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +IRQ C09 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +IRQ C10 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +IRQ C11 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +IRQ C12 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +IRQ C13 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +IRQ C14 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +IRQ C15 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|F<1>,2|H<1>,3|C<3>} +IRQ C16 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]F)(C[6a]C[6a]){3|C<3>,3|H<1>} +IRQ C17 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(F){1|F<1>,1|N<2>,2|C<3>} +IRQ C18 C[6a](C[6a]C[6a]F)2(H){1|C<2>,1|C<3>,1|H<1>} +IRQ C19 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|F<1>} +IRQ C20 C[6a](C[6a]C[6a]F)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +IRQ C21 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|F<1>} +IRQ C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +IRQ C23 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +IRQ C24 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +IRQ C25 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +IRQ C26 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|F<1>,2|H<1>,3|C<3>} +IRQ C27 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]F)(C[6a]C[6a]){3|C<3>,3|H<1>} +IRQ C28 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(F){1|F<1>,1|N<2>,2|C<3>} +IRQ C29 C[6a](C[6a]C[6a]F)2(H){1|C<2>,1|C<3>,1|H<1>} +IRQ C30 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|F<1>} +IRQ C31 C[6a](C[6a]C[6a]F)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +IRQ C32 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|F<1>} +IRQ C33 C(C[6a]C[6a]2)(N[5]C[5]2)(H)2 +IRQ C34 C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>} +IRQ C35 C[5](C[5]C[5]HH)(C[5]N[5]O)(H)2{1|C<4>,1|O<1>} +IRQ C36 C[5](C[5]C[5]HH)(C[5]N[5]O)(H)2{1|C<4>,1|O<1>} +IRQ C37 C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>} +IRQ F01 F(C[6a]C[6a]2) +IRQ F02 F(C[6a]C[6a]2) +IRQ F03 F(C[6a]C[6a]2) +IRQ F04 F(C[6a]C[6a]2) +IRQ N01 N[5](C[5]C[5]O)2(CC[6a]HH){4|H<1>} +IRQ N02 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +IRQ N03 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +IRQ N04 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>} +IRQ N05 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>} +IRQ O01 O(C[5]C[5]N[5]) +IRQ O02 O(C[5]C[5]N[5]) +IRQ H1 H(C[6a]C[6a]N[6a]) +IRQ H2 H(C[6a]C[6a]2) +IRQ H3 H(C[6a]C[6a]2) +IRQ H4 H(C[6a]C[6a]2) +IRQ H5 H(C[6a]C[6a]2) +IRQ H6 H(C[6a]C[6a]2) +IRQ H7 H(C[6a]C[6a]N[6a]) +IRQ H8 H(C[6a]C[6a]N[6a]) +IRQ H9 H(C[6a]C[6a]2) +IRQ H10 H(C[6a]C[6a]2) +IRQ H11 H(C[6a]C[6a]2) +IRQ H12 H(C[6a]C[6a]2) +IRQ H13 H(C[6a]C[6a]2) +IRQ H14 H(C[6a]C[6a]N[6a]) +IRQ H15 H(C[6a]C[6a]2) +IRQ H16 H(C[6a]C[6a]2) +IRQ H17 H(C[6a]C[6a]2) +IRQ H18 H(C[6a]C[6a]2) +IRQ H19 H(C[6a]C[6a]2) +IRQ H20 H(CC[6a]N[5]H) +IRQ H21 H(CC[6a]N[5]H) +IRQ H22 H(C[5]C[5]2H) +IRQ H23 H(C[5]C[5]2H) +IRQ H24 H(C[5]C[5]2H) +IRQ H25 H(C[5]C[5]2H) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +IRQ N02 IR1 SINGLE n 2.15 0.03 2.15 0.03 +IRQ N03 IR1 SINGLE n 2.15 0.03 2.15 0.03 +IRQ N05 IR1 SINGLE n 2.04 0.03 2.04 0.03 +IRQ IR1 N04 SINGLE n 2.04 0.03 2.04 0.03 +IRQ IR1 C21 SINGLE n 2.01 0.02 2.01 0.02 +IRQ IR1 C32 SINGLE n 2.01 0.02 2.01 0.02 +IRQ C34 O01 DOUBLE n 1.232 0.0175 1.232 0.0175 +IRQ C34 C35 SINGLE n 1.500 0.0100 1.500 0.0100 +IRQ C35 C36 SINGLE n 1.514 0.0100 1.514 0.0100 +IRQ C34 N01 SINGLE n 1.389 0.0100 1.389 0.0100 +IRQ C03 C04 DOUBLE y 1.382 0.0100 1.382 0.0100 +IRQ C02 C03 SINGLE y 1.392 0.0159 1.392 0.0159 +IRQ C04 C05 SINGLE y 1.389 0.0100 1.389 0.0100 +IRQ C36 C37 SINGLE n 1.500 0.0100 1.500 0.0100 +IRQ C33 N01 SINGLE n 1.469 0.0100 1.469 0.0100 +IRQ C37 N01 SINGLE n 1.389 0.0100 1.389 0.0100 +IRQ C02 C33 SINGLE n 1.510 0.0100 1.510 0.0100 +IRQ C07 C08 DOUBLE y 1.379 0.0146 1.379 0.0146 +IRQ C06 C07 SINGLE y 1.384 0.0155 1.384 0.0155 +IRQ C01 C02 DOUBLE y 1.383 0.0100 1.383 0.0100 +IRQ C37 O02 DOUBLE n 1.232 0.0175 1.232 0.0175 +IRQ C08 C09 SINGLE y 1.373 0.0140 1.373 0.0140 +IRQ C05 C06 SINGLE n 1.483 0.0121 1.483 0.0121 +IRQ C05 N02 DOUBLE y 1.345 0.0100 1.345 0.0100 +IRQ C06 N03 DOUBLE y 1.344 0.0153 1.344 0.0153 +IRQ C01 N02 SINGLE y 1.335 0.0100 1.335 0.0100 +IRQ C09 C10 DOUBLE y 1.376 0.0147 1.376 0.0147 +IRQ C10 N03 SINGLE y 1.341 0.0174 1.341 0.0174 +IRQ C22 C23 DOUBLE y 1.376 0.0147 1.376 0.0147 +IRQ C23 C24 SINGLE y 1.373 0.0140 1.373 0.0140 +IRQ C22 N05 SINGLE y 1.341 0.0161 1.341 0.0161 +IRQ C24 C25 DOUBLE y 1.380 0.0125 1.380 0.0125 +IRQ C26 N05 DOUBLE y 1.348 0.0131 1.348 0.0131 +IRQ C11 N04 DOUBLE y 1.341 0.0161 1.341 0.0161 +IRQ C11 C12 SINGLE y 1.376 0.0147 1.376 0.0147 +IRQ C15 N04 SINGLE y 1.348 0.0131 1.348 0.0131 +IRQ C12 C13 DOUBLE y 1.373 0.0140 1.373 0.0140 +IRQ C25 C26 SINGLE y 1.389 0.0116 1.389 0.0116 +IRQ C26 C27 SINGLE n 1.488 0.0100 1.488 0.0100 +IRQ C20 C21 DOUBLE y 1.391 0.0200 1.391 0.0200 +IRQ C16 C21 SINGLE y 1.391 0.0200 1.391 0.0200 +IRQ C19 C20 SINGLE y 1.376 0.0108 1.376 0.0108 +IRQ C15 C16 SINGLE n 1.488 0.0100 1.488 0.0100 +IRQ C14 C15 DOUBLE y 1.389 0.0116 1.389 0.0116 +IRQ C13 C14 SINGLE y 1.380 0.0125 1.380 0.0125 +IRQ C27 C32 SINGLE y 1.391 0.0200 1.391 0.0200 +IRQ C31 C32 DOUBLE y 1.391 0.0200 1.391 0.0200 +IRQ C16 C17 DOUBLE y 1.386 0.0104 1.386 0.0104 +IRQ C27 C28 DOUBLE y 1.386 0.0104 1.386 0.0104 +IRQ C19 F03 SINGLE n 1.360 0.0122 1.360 0.0122 +IRQ C18 C19 DOUBLE y 1.372 0.0100 1.372 0.0100 +IRQ C17 C18 SINGLE y 1.378 0.0100 1.378 0.0100 +IRQ C17 F04 SINGLE n 1.356 0.0143 1.356 0.0143 +IRQ C30 C31 SINGLE y 1.376 0.0108 1.376 0.0108 +IRQ C28 F02 SINGLE n 1.356 0.0143 1.356 0.0143 +IRQ C28 C29 SINGLE y 1.378 0.0100 1.378 0.0100 +IRQ C29 C30 DOUBLE y 1.372 0.0100 1.372 0.0100 +IRQ C30 F01 SINGLE n 1.360 0.0122 1.360 0.0122 +IRQ C01 H1 SINGLE n 1.085 0.0150 0.947 0.0200 +IRQ C03 H2 SINGLE n 1.085 0.0150 0.944 0.0143 +IRQ C04 H3 SINGLE n 1.085 0.0150 0.944 0.0130 +IRQ C07 H4 SINGLE n 1.085 0.0150 0.944 0.0200 +IRQ C08 H5 SINGLE n 1.085 0.0150 0.943 0.0195 +IRQ C09 H6 SINGLE n 1.085 0.0150 0.943 0.0187 +IRQ C10 H7 SINGLE n 1.085 0.0150 0.944 0.0200 +IRQ C11 H8 SINGLE n 1.085 0.0150 0.944 0.0200 +IRQ C12 H9 SINGLE n 1.085 0.0150 0.943 0.0187 +IRQ C13 H10 SINGLE n 1.085 0.0150 0.943 0.0195 +IRQ C14 H11 SINGLE n 1.085 0.0150 0.943 0.0188 +IRQ C18 H12 SINGLE n 1.085 0.0150 0.927 0.0200 +IRQ C20 H13 SINGLE n 1.085 0.0150 0.943 0.0200 +IRQ C22 H14 SINGLE n 1.085 0.0150 0.944 0.0200 +IRQ C23 H15 SINGLE n 1.085 0.0150 0.943 0.0187 +IRQ C24 H16 SINGLE n 1.085 0.0150 0.943 0.0195 +IRQ C25 H17 SINGLE n 1.085 0.0150 0.943 0.0188 +IRQ C29 H18 SINGLE n 1.085 0.0150 0.927 0.0200 +IRQ C31 H19 SINGLE n 1.085 0.0150 0.943 0.0200 +IRQ C33 H20 SINGLE n 1.092 0.0100 0.979 0.0119 +IRQ C33 H21 SINGLE n 1.092 0.0100 0.979 0.0119 +IRQ C35 H22 SINGLE n 1.092 0.0100 0.973 0.0180 +IRQ C35 H23 SINGLE n 1.092 0.0100 0.973 0.0180 +IRQ C36 H24 SINGLE n 1.092 0.0100 0.973 0.0180 +IRQ C36 H25 SINGLE n 1.092 0.0100 0.973 0.0180 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +IRQ IR1 N02 C05 121.1210 5.0 +IRQ IR1 N02 C01 121.1210 5.0 +IRQ IR1 N03 C06 121.2895 5.0 +IRQ IR1 N03 C10 121.2895 5.0 +IRQ IR1 N05 C22 121.0725 5.0 +IRQ IR1 N05 C26 121.0725 5.0 +IRQ IR1 N04 C11 121.0725 5.0 +IRQ IR1 N04 C15 121.0725 5.0 +IRQ IR1 C21 C20 119.6745 5.0 +IRQ IR1 C21 C16 119.6745 5.0 +IRQ IR1 C32 C27 119.6745 5.0 +IRQ IR1 C32 C31 119.6745 5.0 +IRQ C02 C01 N02 124.292 1.50 +IRQ C02 C01 H1 117.915 1.50 +IRQ N02 C01 H1 117.792 1.50 +IRQ C03 C02 C33 121.845 1.50 +IRQ C03 C02 C01 116.647 1.50 +IRQ C33 C02 C01 121.508 1.56 +IRQ C04 C03 C02 120.542 1.50 +IRQ C04 C03 H2 119.594 1.50 +IRQ C02 C03 H2 119.865 1.50 +IRQ C03 C04 C05 119.004 1.50 +IRQ C03 C04 H3 120.511 1.50 +IRQ C05 C04 H3 120.485 1.50 +IRQ C04 C05 C06 121.498 1.50 +IRQ C04 C05 N02 121.756 1.50 +IRQ C06 C05 N02 116.745 1.50 +IRQ C07 C06 C05 121.334 1.50 +IRQ C07 C06 N03 122.085 1.50 +IRQ C05 C06 N03 116.581 1.50 +IRQ C08 C07 C06 119.060 1.50 +IRQ C08 C07 H4 120.573 1.50 +IRQ C06 C07 H4 120.367 1.50 +IRQ C07 C08 C09 119.277 1.50 +IRQ C07 C08 H5 120.268 1.50 +IRQ C09 C08 H5 120.455 1.50 +IRQ C08 C09 C10 118.494 1.50 +IRQ C08 C09 H6 120.818 1.50 +IRQ C10 C09 H6 120.683 1.50 +IRQ C09 C10 N03 123.665 1.50 +IRQ C09 C10 H7 118.470 1.50 +IRQ N03 C10 H7 117.868 1.86 +IRQ N04 C11 C12 123.660 1.50 +IRQ N04 C11 H8 117.868 1.86 +IRQ C12 C11 H8 118.470 1.50 +IRQ C11 C12 C13 118.490 1.50 +IRQ C11 C12 H9 120.683 1.50 +IRQ C13 C12 H9 120.818 1.50 +IRQ C12 C13 C14 119.268 1.50 +IRQ C12 C13 H10 120.459 1.50 +IRQ C14 C13 H10 120.272 1.50 +IRQ C15 C14 C13 119.290 1.50 +IRQ C15 C14 H11 120.202 1.50 +IRQ C13 C14 H11 120.508 1.50 +IRQ N04 C15 C16 116.843 1.81 +IRQ N04 C15 C14 121.448 1.50 +IRQ C16 C15 C14 121.708 1.50 +IRQ C21 C16 C15 119.575 1.87 +IRQ C21 C16 C17 120.651 2.08 +IRQ C15 C16 C17 119.775 1.50 +IRQ C16 C17 C18 120.656 1.61 +IRQ C16 C17 F04 120.735 1.50 +IRQ C18 C17 F04 118.608 1.50 +IRQ C19 C18 C17 117.517 1.50 +IRQ C19 C18 H12 121.329 1.50 +IRQ C17 C18 H12 121.154 1.50 +IRQ C20 C19 F03 120.542 2.71 +IRQ C20 C19 C18 119.875 1.50 +IRQ F03 C19 C18 119.583 1.50 +IRQ C21 C20 C19 120.651 2.08 +IRQ C21 C20 H13 120.364 1.50 +IRQ C19 C20 H13 118.985 1.50 +IRQ C20 C21 C16 120.651 3.00 +IRQ C23 C22 N05 123.660 1.50 +IRQ C23 C22 H14 118.470 1.50 +IRQ N05 C22 H14 117.868 1.86 +IRQ C22 C23 C24 118.490 1.50 +IRQ C22 C23 H15 120.683 1.50 +IRQ C24 C23 H15 120.818 1.50 +IRQ C23 C24 C25 119.268 1.50 +IRQ C23 C24 H16 120.459 1.50 +IRQ C25 C24 H16 120.272 1.50 +IRQ C24 C25 C26 119.290 1.50 +IRQ C24 C25 H17 120.508 1.50 +IRQ C26 C25 H17 120.202 1.50 +IRQ N05 C26 C25 121.448 1.50 +IRQ N05 C26 C27 116.843 1.81 +IRQ C25 C26 C27 121.708 1.50 +IRQ C26 C27 C32 119.575 1.87 +IRQ C26 C27 C28 119.775 1.50 +IRQ C32 C27 C28 120.651 2.08 +IRQ C27 C28 F02 120.735 1.50 +IRQ C27 C28 C29 120.656 1.61 +IRQ F02 C28 C29 118.608 1.50 +IRQ C28 C29 C30 117.517 1.50 +IRQ C28 C29 H18 121.154 1.50 +IRQ C30 C29 H18 121.329 1.50 +IRQ C31 C30 C29 119.875 1.50 +IRQ C31 C30 F01 120.542 2.71 +IRQ C29 C30 F01 119.583 1.50 +IRQ C32 C31 C30 120.651 2.08 +IRQ C32 C31 H19 120.364 1.50 +IRQ C30 C31 H19 118.985 1.50 +IRQ C27 C32 C31 120.651 3.00 +IRQ N01 C33 C02 112.614 2.48 +IRQ N01 C33 H20 108.988 1.50 +IRQ N01 C33 H21 108.988 1.50 +IRQ C02 C33 H20 108.957 1.50 +IRQ C02 C33 H21 108.957 1.50 +IRQ H20 C33 H21 107.948 1.50 +IRQ O01 C34 C35 127.255 2.53 +IRQ O01 C34 N01 124.489 1.50 +IRQ C35 C34 N01 108.256 1.50 +IRQ C34 C35 C36 105.304 1.50 +IRQ C34 C35 H22 110.633 1.50 +IRQ C34 C35 H23 110.633 1.50 +IRQ C36 C35 H22 110.857 1.50 +IRQ C36 C35 H23 110.857 1.50 +IRQ H22 C35 H23 108.814 1.50 +IRQ C35 C36 C37 105.304 1.50 +IRQ C35 C36 H24 110.857 1.50 +IRQ C35 C36 H25 110.857 1.50 +IRQ C37 C36 H24 110.633 1.50 +IRQ C37 C36 H25 110.633 1.50 +IRQ H24 C36 H25 108.814 1.50 +IRQ C36 C37 N01 108.256 1.50 +IRQ C36 C37 O02 127.255 2.53 +IRQ N01 C37 O02 124.489 1.50 +IRQ C34 N01 C33 123.622 1.50 +IRQ C34 N01 C37 112.757 1.50 +IRQ C33 N01 C37 123.622 1.50 +IRQ C05 N02 C01 117.758 1.50 +IRQ C06 N03 C10 117.421 1.50 +IRQ C11 N04 C15 117.855 1.50 +IRQ C22 N05 C26 117.855 1.50 +IRQ N02 IR1 C21 97.34 4.18 +IRQ N02 IR1 C32 172.9 3.32 +IRQ N02 IR1 N03 77.38 5.81 +IRQ N02 IR1 N04 92.71 4.98 +IRQ N02 IR1 N05 92.71 4.98 +IRQ C21 IR1 C32 88.15 2.82 +IRQ C21 IR1 N03 172.9 3.32 +IRQ C21 IR1 N04 87.52 7.25 +IRQ C21 IR1 N05 87.52 7.25 +IRQ C32 IR1 N03 97.34 4.18 +IRQ C32 IR1 N04 87.52 7.25 +IRQ C32 IR1 N05 87.52 7.25 +IRQ N03 IR1 N04 92.71 4.98 +IRQ N03 IR1 N05 92.71 4.98 +IRQ N04 IR1 N05 172.64 2.23 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +IRQ const_0 N02 C01 C02 C33 180.000 0.0 1 +IRQ const_1 C02 C01 N02 C05 0.000 0.0 1 +IRQ const_2 N04 C11 C12 C13 0.000 0.0 1 +IRQ const_3 C12 C11 N04 C15 0.000 0.0 1 +IRQ const_4 C11 C12 C13 C14 0.000 0.0 1 +IRQ const_5 C12 C13 C14 C15 0.000 0.0 1 +IRQ const_6 C13 C14 C15 N04 0.000 0.0 1 +IRQ sp2_sp2_1 N04 C15 C16 C21 180.000 5.0 2 +IRQ const_7 C16 C15 N04 C11 180.000 0.0 1 +IRQ const_8 C21 C16 C17 F04 180.000 0.0 1 +IRQ const_9 C15 C16 C21 C20 180.000 0.0 1 +IRQ const_10 F04 C17 C18 C19 180.000 0.0 1 +IRQ const_11 C17 C18 C19 F03 180.000 0.0 1 +IRQ const_12 F03 C19 C20 C21 180.000 0.0 1 +IRQ const_13 C19 C20 C21 C16 0.000 0.0 1 +IRQ const_14 C33 C02 C03 C04 180.000 0.0 1 +IRQ sp2_sp3_1 C03 C02 C33 N01 -90.000 20.0 6 +IRQ const_15 N05 C22 C23 C24 0.000 0.0 1 +IRQ const_16 C23 C22 N05 C26 0.000 0.0 1 +IRQ const_17 C22 C23 C24 C25 0.000 0.0 1 +IRQ const_18 C23 C24 C25 C26 0.000 0.0 1 +IRQ const_19 C24 C25 C26 N05 0.000 0.0 1 +IRQ sp2_sp2_2 N05 C26 C27 C32 180.000 5.0 2 +IRQ const_20 C25 C26 N05 C22 0.000 0.0 1 +IRQ const_21 C26 C27 C28 F02 0.000 0.0 1 +IRQ const_22 C26 C27 C32 C31 180.000 0.0 1 +IRQ const_23 F02 C28 C29 C30 180.000 0.0 1 +IRQ const_24 C28 C29 C30 F01 180.000 0.0 1 +IRQ const_25 F01 C30 C31 C32 180.000 0.0 1 +IRQ const_26 C02 C03 C04 C05 0.000 0.0 1 +IRQ const_27 C30 C31 C32 C27 0.000 0.0 1 +IRQ sp2_sp3_2 C34 N01 C33 C02 -90.000 20.0 6 +IRQ sp2_sp3_3 O01 C34 C35 C36 180.000 20.0 6 +IRQ sp2_sp2_3 O01 C34 N01 C33 0.000 5.0 1 +IRQ sp3_sp3_1 C34 C35 C36 C37 -60.000 10.0 3 +IRQ sp2_sp3_4 O02 C37 C36 C35 180.000 20.0 6 +IRQ sp2_sp2_4 O02 C37 N01 C33 0.000 5.0 1 +IRQ const_28 C03 C04 C05 C06 180.000 0.0 1 +IRQ const_29 C04 C05 N02 C01 0.000 0.0 1 +IRQ sp2_sp2_5 C04 C05 C06 C07 180.000 5.0 2 +IRQ const_30 C07 C06 N03 C10 0.000 0.0 1 +IRQ const_31 C05 C06 C07 C08 180.000 0.0 1 +IRQ const_32 C06 C07 C08 C09 0.000 0.0 1 +IRQ const_33 C07 C08 C09 C10 0.000 0.0 1 +IRQ const_34 C08 C09 C10 N03 0.000 0.0 1 +IRQ const_35 C09 C10 N03 C06 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +IRQ plan-10 IR1 0.060 +IRQ plan-10 N02 0.060 +IRQ plan-10 C05 0.060 +IRQ plan-10 C01 0.060 +IRQ plan-11 IR1 0.060 +IRQ plan-11 N03 0.060 +IRQ plan-11 C06 0.060 +IRQ plan-11 C10 0.060 +IRQ plan-12 IR1 0.060 +IRQ plan-12 N05 0.060 +IRQ plan-12 C22 0.060 +IRQ plan-12 C26 0.060 +IRQ plan-13 IR1 0.060 +IRQ plan-13 N04 0.060 +IRQ plan-13 C11 0.060 +IRQ plan-13 C15 0.060 +IRQ plan-14 IR1 0.060 +IRQ plan-14 C21 0.060 +IRQ plan-14 C20 0.060 +IRQ plan-14 C16 0.060 +IRQ plan-15 IR1 0.060 +IRQ plan-15 C32 0.060 +IRQ plan-15 C27 0.060 +IRQ plan-15 C31 0.060 +IRQ plan-1 C01 0.020 +IRQ plan-1 C02 0.020 +IRQ plan-1 C03 0.020 +IRQ plan-1 C04 0.020 +IRQ plan-1 C05 0.020 +IRQ plan-1 C06 0.020 +IRQ plan-1 C33 0.020 +IRQ plan-1 H1 0.020 +IRQ plan-1 H2 0.020 +IRQ plan-1 H3 0.020 +IRQ plan-1 N02 0.020 +IRQ plan-2 C11 0.020 +IRQ plan-2 C12 0.020 +IRQ plan-2 C13 0.020 +IRQ plan-2 C14 0.020 +IRQ plan-2 C15 0.020 +IRQ plan-2 C16 0.020 +IRQ plan-2 H10 0.020 +IRQ plan-2 H11 0.020 +IRQ plan-2 H8 0.020 +IRQ plan-2 H9 0.020 +IRQ plan-2 N04 0.020 +IRQ plan-3 C15 0.020 +IRQ plan-3 C16 0.020 +IRQ plan-3 C17 0.020 +IRQ plan-3 C18 0.020 +IRQ plan-3 C19 0.020 +IRQ plan-3 C20 0.020 +IRQ plan-3 C21 0.020 +IRQ plan-3 F03 0.020 +IRQ plan-3 F04 0.020 +IRQ plan-3 H12 0.020 +IRQ plan-3 H13 0.020 +IRQ plan-4 C22 0.020 +IRQ plan-4 C23 0.020 +IRQ plan-4 C24 0.020 +IRQ plan-4 C25 0.020 +IRQ plan-4 C26 0.020 +IRQ plan-4 C27 0.020 +IRQ plan-4 H14 0.020 +IRQ plan-4 H15 0.020 +IRQ plan-4 H16 0.020 +IRQ plan-4 H17 0.020 +IRQ plan-4 N05 0.020 +IRQ plan-5 C26 0.020 +IRQ plan-5 C27 0.020 +IRQ plan-5 C28 0.020 +IRQ plan-5 C29 0.020 +IRQ plan-5 C30 0.020 +IRQ plan-5 C31 0.020 +IRQ plan-5 C32 0.020 +IRQ plan-5 F01 0.020 +IRQ plan-5 F02 0.020 +IRQ plan-5 H18 0.020 +IRQ plan-5 H19 0.020 +IRQ plan-6 C05 0.020 +IRQ plan-6 C06 0.020 +IRQ plan-6 C07 0.020 +IRQ plan-6 C08 0.020 +IRQ plan-6 C09 0.020 +IRQ plan-6 C10 0.020 +IRQ plan-6 H4 0.020 +IRQ plan-6 H5 0.020 +IRQ plan-6 H6 0.020 +IRQ plan-6 H7 0.020 +IRQ plan-6 N03 0.020 +IRQ plan-7 C34 0.020 +IRQ plan-7 C35 0.020 +IRQ plan-7 N01 0.020 +IRQ plan-7 O01 0.020 +IRQ plan-8 C36 0.020 +IRQ plan-8 C37 0.020 +IRQ plan-8 N01 0.020 +IRQ plan-8 O02 0.020 +IRQ plan-9 C33 0.020 +IRQ plan-9 C34 0.020 +IRQ plan-9 C37 0.020 +IRQ plan-9 N01 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +IRQ ring-1 C01 YES +IRQ ring-1 C02 YES +IRQ ring-1 C03 YES +IRQ ring-1 C04 YES +IRQ ring-1 C05 YES +IRQ ring-1 N02 YES +IRQ ring-2 C11 YES +IRQ ring-2 C12 YES +IRQ ring-2 C13 YES +IRQ ring-2 C14 YES +IRQ ring-2 C15 YES +IRQ ring-2 N04 YES +IRQ ring-3 C16 YES +IRQ ring-3 C17 YES +IRQ ring-3 C18 YES +IRQ ring-3 C19 YES +IRQ ring-3 C20 YES +IRQ ring-3 C21 YES +IRQ ring-4 C22 YES +IRQ ring-4 C23 YES +IRQ ring-4 C24 YES +IRQ ring-4 C25 YES +IRQ ring-4 C26 YES +IRQ ring-4 N05 YES +IRQ ring-5 C27 YES +IRQ ring-5 C28 YES +IRQ ring-5 C29 YES +IRQ ring-5 C30 YES +IRQ ring-5 C31 YES +IRQ ring-5 C32 YES +IRQ ring-6 C34 NO +IRQ ring-6 C35 NO +IRQ ring-6 C36 NO +IRQ ring-6 C37 NO +IRQ ring-6 N01 NO +IRQ ring-7 C06 YES +IRQ ring-7 C07 YES +IRQ ring-7 C08 YES +IRQ ring-7 C09 YES +IRQ ring-7 C10 YES +IRQ ring-7 N03 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +IRQ acedrg 311 'dictionary generator' +IRQ 'acedrg_database' 12 'data source' +IRQ rdkit 2019.09.1 'Chemoinformatics tool' +IRQ servalcat 0.4.93 'optimization tool' +IRQ metalCoord 0.1.63 'metal coordination analysis' diff --git a/i/ISW.cif b/i/ISW.cif new file mode 100644 index 000000000..de34e4e87 --- /dev/null +++ b/i/ISW.cif @@ -0,0 +1,603 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ISW ISW . NON-POLYMER 72 42 . + +data_comp_ISW +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ISW FE FE FE FE 2.00 18.796 70.290 2.260 +ISW NA NA N NRD5 -1 17.880 69.068 3.716 +ISW NB NB N NRD5 1 17.438 69.560 0.820 +ISW NC NC N NRD5 -1 19.642 71.601 0.830 +ISW ND ND N NRD5 1 20.069 71.083 3.736 +ISW C1A C1A C CR5 0 18.219 68.995 5.027 +ISW O1A O1A O O 0 15.459 67.408 9.759 +ISW C1B C1B C CR5 0 16.481 68.622 1.013 +ISW C1C C1C C CR5 0 19.281 71.696 -0.471 +ISW C1D C1D C CR5 0 21.030 72.025 3.554 +ISW O1D O1D O OC -1 21.518 72.659 10.221 +ISW C2A C2A C CR5 0 17.413 68.058 5.647 +ISW O2A O2A O OC -1 17.405 68.331 10.237 +ISW C2B C2B C CR5 0 15.786 68.408 -0.178 +ISW C2C C2C C CR5 0 20.086 72.640 -1.107 +ISW C2D C2D C CR5 0 21.656 72.269 4.755 +ISW O2D O2D O O 0 20.043 71.030 10.013 +ISW C3A C3A C CR5 0 16.565 67.562 4.696 +ISW C3B C3B C CR5 0 16.341 69.271 -1.165 +ISW C3C C3C C CR5 0 20.983 73.172 -0.147 +ISW C3D C3D C CR5 0 21.079 71.453 5.689 +ISW C4A C4A C CR5 0 16.868 68.187 3.509 +ISW C4B C4B C CR5 0 17.364 69.958 -0.510 +ISW C4C C4C C CR5 0 20.691 72.493 1.038 +ISW C4D C4D C CR5 0 20.095 70.727 5.046 +ISW CAA CAA C CH2 0 17.455 67.670 7.104 +ISW CAB CAB C C1 0 15.996 69.445 -2.611 +ISW CAC CAC C C1 0 22.019 74.199 -0.470 +ISW CAD CAD C CH2 0 21.439 71.367 7.151 +ISW CBA CBA C CH2 0 16.598 68.552 8.007 +ISW CBB CBB C C2 0 15.227 68.812 -3.472 +ISW CBC CBC C C2 0 22.820 74.949 0.251 +ISW CBD CBD C CH2 0 20.603 72.268 8.056 +ISW CGA CGA C C 0 16.478 68.059 9.446 +ISW CGD CGD C C 0 20.731 71.962 9.545 +ISW CHA CHA C C1 0 19.235 69.769 5.610 +ISW CHB CHB C C1 0 16.262 67.995 2.254 +ISW CHC CHC C C1 0 18.247 70.932 -1.048 +ISW CHD CHD C C1 0 21.297 72.628 2.311 +ISW CMA CMA C CH3 0 15.507 66.512 4.924 +ISW CMB CMB C CH3 0 14.639 67.456 -0.383 +ISW CMC CMC C CH3 0 20.021 73.062 -2.551 +ISW CMD CMD C CH3 0 22.781 73.240 5.010 +ISW HAA HAA H H 0 18.384 67.704 7.423 +ISW HAAA HAAA H H 0 17.165 66.738 7.208 +ISW HAB HAB H H 0 16.399 70.190 -3.028 +ISW HAC HAC H H 0 22.169 74.345 -1.391 +ISW HAD HAD H H 0 22.387 71.592 7.274 +ISW HADA HADA H H 0 21.338 70.439 7.457 +ISW HBA HBA H H 0 15.694 68.617 7.621 +ISW HBAA HBAA H H 0 16.981 69.460 8.018 +ISW HBB HBB H H 0 15.144 69.140 -4.352 +ISW HBBA HBBA H H 0 14.779 68.022 -3.223 +ISW HBC HBC H H 0 23.441 75.516 -0.176 +ISW HBCA HBCA H H 0 22.758 74.947 1.191 +ISW HBD HBD H H 0 19.656 72.184 7.799 +ISW HBDA HBDA H H 0 20.869 73.204 7.904 +ISW HHA HHA H H 0 19.353 69.631 6.538 +ISW HHB HHB H H 0 15.612 67.309 2.238 +ISW HHC HHC H H 0 18.128 71.081 -1.973 +ISW HHD HHD H H 0 22.043 73.206 2.311 +ISW HMA HMA H H 0 14.787 66.620 4.283 +ISW HMAA HMAA H H 0 15.138 66.597 5.817 +ISW HMAB HMAB H H 0 15.898 65.629 4.821 +ISW HMB HMB H H 0 14.015 67.829 -1.025 +ISW HMBA HMBA H H 0 14.170 67.311 0.453 +ISW HMBB HMBB H H 0 14.975 66.608 -0.715 +ISW HMC HMC H H 0 20.190 74.015 -2.626 +ISW HMCA HMCA H H 0 19.142 72.878 -2.916 +ISW HMCB HMCB H H 0 20.688 72.576 -3.062 +ISW HMD HMD H H 0 22.717 73.596 5.910 +ISW HMDA HMDA H H 0 22.731 73.979 4.383 +ISW HMDB HMDB H H 0 23.632 72.786 4.904 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ISW NA N[5a](C[5a]C[5a]C)2{2|C<4>} +ISW NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +ISW NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +ISW ND N[5a](C[5a]C[5a]C)2{2|C<4>} +ISW C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ISW O1A O(CCO) +ISW C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +ISW C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +ISW C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ISW O1D O(CCO) +ISW C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +ISW O2A O(CCO) +ISW C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +ISW C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +ISW C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +ISW O2D O(CCO) +ISW C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +ISW C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +ISW C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +ISW C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +ISW C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ISW C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ISW C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ISW C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ISW CAA C(C[5a]C[5a]2)(CCHH)(H)2 +ISW CAB C(C[5a]C[5a]2)(CHH)(H) +ISW CAC C(C[5a]C[5a]2)(CHH)(H) +ISW CAD C(C[5a]C[5a]2)(CCHH)(H)2 +ISW CBA C(CC[5a]HH)(COO)(H)2 +ISW CBB C(CC[5a]H)(H)2 +ISW CBC C(CC[5a]H)(H)2 +ISW CBD C(CC[5a]HH)(COO)(H)2 +ISW CGA C(CCHH)(O)2 +ISW CGD C(CCHH)(O)2 +ISW CHA C(C[5a]C[5a]N[5a])2(H) +ISW CHB C(C[5a]C[5a]N[5a])2(H) +ISW CHC C(C[5a]C[5a]N[5a])2(H) +ISW CHD C(C[5a]C[5a]N[5a])2(H) +ISW CMA C(C[5a]C[5a]2)(H)3 +ISW CMB C(C[5a]C[5a]2)(H)3 +ISW CMC C(C[5a]C[5a]2)(H)3 +ISW CMD C(C[5a]C[5a]2)(H)3 +ISW HAA H(CC[5a]CH) +ISW HAAA H(CC[5a]CH) +ISW HAB H(CC[5a]C) +ISW HAC H(CC[5a]C) +ISW HAD H(CC[5a]CH) +ISW HADA H(CC[5a]CH) +ISW HBA H(CCCH) +ISW HBAA H(CCCH) +ISW HBB H(CCH) +ISW HBBA H(CCH) +ISW HBC H(CCH) +ISW HBCA H(CCH) +ISW HBD H(CCCH) +ISW HBDA H(CCCH) +ISW HHA H(CC[5a]2) +ISW HHB H(CC[5a]2) +ISW HHC H(CC[5a]2) +ISW HHD H(CC[5a]2) +ISW HMA H(CC[5a]HH) +ISW HMAA H(CC[5a]HH) +ISW HMAB H(CC[5a]HH) +ISW HMB H(CC[5a]HH) +ISW HMBA H(CC[5a]HH) +ISW HMBB H(CC[5a]HH) +ISW HMC H(CC[5a]HH) +ISW HMCA H(CC[5a]HH) +ISW HMCB H(CC[5a]HH) +ISW HMD H(CC[5a]HH) +ISW HMDA H(CC[5a]HH) +ISW HMDB H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ISW FE NA SINGLE n 2.04 0.09 2.04 0.09 +ISW FE ND SINGLE n 2.04 0.09 2.04 0.09 +ISW NB FE SINGLE n 2.04 0.09 2.04 0.09 +ISW NC FE SINGLE n 2.04 0.09 2.04 0.09 +ISW NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +ISW NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +ISW NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +ISW ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +ISW C1A C2A DOUBLE y 1.374 0.0147 1.374 0.0147 +ISW C1A CHA SINGLE n 1.393 0.0200 1.393 0.0200 +ISW C1B CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +ISW NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +ISW ND C1D DOUBLE y 1.350 0.0200 1.350 0.0200 +ISW C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +ISW C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +ISW C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +ISW C1C C2C SINGLE y 1.379 0.0175 1.379 0.0175 +ISW C2C C3C DOUBLE y 1.401 0.0200 1.401 0.0200 +ISW C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +ISW C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +ISW C2A C3A SINGLE y 1.361 0.0149 1.361 0.0149 +ISW C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +ISW C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 +ISW C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +ISW C3C C4C SINGLE y 1.388 0.0111 1.388 0.0111 +ISW C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +ISW NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +ISW C3A C4A DOUBLE y 1.361 0.0165 1.361 0.0165 +ISW NB C4B DOUBLE y 1.388 0.0142 1.388 0.0142 +ISW C4C CHD DOUBLE n 1.407 0.0200 1.407 0.0200 +ISW C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +ISW C4D CHA DOUBLE n 1.393 0.0200 1.393 0.0200 +ISW CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +ISW C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +ISW CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +ISW C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +ISW CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +ISW CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +ISW CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +ISW CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +ISW O1A CGA DOUBLE n 1.249 0.0161 1.249 0.0161 +ISW O2A CGA SINGLE n 1.249 0.0161 1.249 0.0161 +ISW O1D CGD SINGLE n 1.249 0.0161 1.249 0.0161 +ISW O2D CGD DOUBLE n 1.249 0.0161 1.249 0.0161 +ISW C4A CHB SINGLE n 1.393 0.0200 1.393 0.0200 +ISW C1C CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +ISW C4B CHC SINGLE n 1.407 0.0200 1.407 0.0200 +ISW C1D CHD SINGLE n 1.393 0.0200 1.393 0.0200 +ISW C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +ISW C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +ISW CAA HAA SINGLE n 1.092 0.0100 0.983 0.0149 +ISW CAA HAAA SINGLE n 1.092 0.0100 0.983 0.0149 +ISW CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +ISW CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +ISW CAD HAD SINGLE n 1.092 0.0100 0.983 0.0149 +ISW CAD HADA SINGLE n 1.092 0.0100 0.983 0.0149 +ISW CBA HBA SINGLE n 1.092 0.0100 0.985 0.0125 +ISW CBA HBAA SINGLE n 1.092 0.0100 0.985 0.0125 +ISW CBB HBB SINGLE n 1.085 0.0150 0.943 0.0100 +ISW CBB HBBA SINGLE n 1.085 0.0150 0.943 0.0100 +ISW CBC HBC SINGLE n 1.085 0.0150 0.943 0.0100 +ISW CBC HBCA SINGLE n 1.085 0.0150 0.943 0.0100 +ISW CBD HBD SINGLE n 1.092 0.0100 0.985 0.0125 +ISW CBD HBDA SINGLE n 1.092 0.0100 0.985 0.0125 +ISW CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +ISW CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +ISW CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +ISW CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +ISW CMA HMA SINGLE n 1.092 0.0100 0.971 0.0135 +ISW CMA HMAA SINGLE n 1.092 0.0100 0.971 0.0135 +ISW CMA HMAB SINGLE n 1.092 0.0100 0.971 0.0135 +ISW CMB HMB SINGLE n 1.092 0.0100 0.971 0.0135 +ISW CMB HMBA SINGLE n 1.092 0.0100 0.971 0.0135 +ISW CMB HMBB SINGLE n 1.092 0.0100 0.971 0.0135 +ISW CMC HMC SINGLE n 1.092 0.0100 0.971 0.0135 +ISW CMC HMCA SINGLE n 1.092 0.0100 0.971 0.0135 +ISW CMC HMCB SINGLE n 1.092 0.0100 0.971 0.0135 +ISW CMD HMD SINGLE n 1.092 0.0100 0.971 0.0135 +ISW CMD HMDA SINGLE n 1.092 0.0100 0.971 0.0135 +ISW CMD HMDB SINGLE n 1.092 0.0100 0.971 0.0135 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ISW FE NA C1A 127.3755 5.0 +ISW FE NA C4A 127.3755 5.0 +ISW FE ND C4D 127.3755 5.0 +ISW FE ND C1D 127.3755 5.0 +ISW FE NB C1B 127.1020 5.0 +ISW FE NB C4B 127.1020 5.0 +ISW FE NC C4C 127.1020 5.0 +ISW FE NC C1C 127.1020 5.0 +ISW C1A NA C4A 105.249 3.00 +ISW C1B NB C4B 105.796 3.00 +ISW C4C NC C1C 105.796 3.00 +ISW C4D ND C1D 105.249 3.00 +ISW NA C1A C2A 108.743 1.50 +ISW NA C1A CHA 122.751 3.00 +ISW C2A C1A CHA 128.506 3.00 +ISW NB C1B CHB 122.477 3.00 +ISW NB C1B C2B 109.291 1.50 +ISW CHB C1B C2B 128.232 3.00 +ISW NC C1C C2C 109.291 1.50 +ISW NC C1C CHC 122.477 3.00 +ISW C2C C1C CHC 128.232 3.00 +ISW ND C1D C2D 108.743 1.50 +ISW ND C1D CHD 122.751 3.00 +ISW C2D C1D CHD 128.506 3.00 +ISW C1A C2A CAA 125.377 3.00 +ISW C1A C2A C3A 108.632 3.00 +ISW CAA C2A C3A 125.990 1.50 +ISW C1B C2B C3B 108.186 3.00 +ISW C1B C2B CMB 126.778 1.50 +ISW C3B C2B CMB 125.036 3.00 +ISW C1C C2C C3C 108.186 3.00 +ISW C1C C2C CMC 126.778 1.50 +ISW C3C C2C CMC 125.036 3.00 +ISW C1D C2D CMD 126.624 1.50 +ISW C1D C2D C3D 108.632 3.00 +ISW CMD C2D C3D 124.744 3.00 +ISW C2A C3A CMA 124.744 3.00 +ISW C2A C3A C4A 108.632 3.00 +ISW CMA C3A C4A 126.624 1.50 +ISW C2B C3B C4B 107.432 3.00 +ISW C2B C3B CAB 125.770 3.00 +ISW C4B C3B CAB 126.798 3.00 +ISW C2C C3C C4C 107.432 3.00 +ISW C2C C3C CAC 125.770 3.00 +ISW C4C C3C CAC 126.798 3.00 +ISW C2D C3D CAD 125.990 1.50 +ISW C2D C3D C4D 108.632 3.00 +ISW CAD C3D C4D 125.377 3.00 +ISW NA C4A C3A 108.743 1.50 +ISW NA C4A CHB 122.751 3.00 +ISW C3A C4A CHB 128.506 3.00 +ISW C3B C4B NB 109.294 2.29 +ISW C3B C4B CHC 128.949 3.00 +ISW NB C4B CHC 121.757 3.00 +ISW NC C4C C3C 109.294 2.29 +ISW NC C4C CHD 121.757 3.00 +ISW C3C C4C CHD 128.949 3.00 +ISW ND C4D C3D 108.743 1.50 +ISW ND C4D CHA 122.751 3.00 +ISW C3D C4D CHA 128.506 3.00 +ISW C2A CAA CBA 113.932 3.00 +ISW C2A CAA HAA 109.001 1.50 +ISW C2A CAA HAAA 109.001 1.50 +ISW CBA CAA HAA 108.631 1.50 +ISW CBA CAA HAAA 108.631 1.50 +ISW HAA CAA HAAA 107.419 2.31 +ISW C3B CAB CBB 127.109 3.00 +ISW C3B CAB HAB 116.019 1.61 +ISW CBB CAB HAB 116.872 2.59 +ISW C3C CAC CBC 127.109 3.00 +ISW C3C CAC HAC 116.019 1.61 +ISW CBC CAC HAC 116.872 2.59 +ISW C3D CAD CBD 113.932 3.00 +ISW C3D CAD HAD 109.001 1.50 +ISW C3D CAD HADA 109.001 1.50 +ISW CBD CAD HAD 108.631 1.50 +ISW CBD CAD HADA 108.631 1.50 +ISW HAD CAD HADA 107.419 2.31 +ISW CAA CBA CGA 114.716 3.00 +ISW CAA CBA HBA 108.790 1.50 +ISW CAA CBA HBAA 108.790 1.50 +ISW CGA CBA HBA 108.586 1.50 +ISW CGA CBA HBAA 108.586 1.50 +ISW HBA CBA HBAA 107.505 1.50 +ISW CAB CBB HBB 119.970 1.50 +ISW CAB CBB HBBA 119.970 1.50 +ISW HBB CBB HBBA 120.061 1.50 +ISW CAC CBC HBC 119.970 1.50 +ISW CAC CBC HBCA 119.970 1.50 +ISW HBC CBC HBCA 120.061 1.50 +ISW CAD CBD CGD 114.716 3.00 +ISW CAD CBD HBD 108.790 1.50 +ISW CAD CBD HBDA 108.790 1.50 +ISW CGD CBD HBD 108.586 1.50 +ISW CGD CBD HBDA 108.586 1.50 +ISW HBD CBD HBDA 107.505 1.50 +ISW CBA CGA O1A 117.968 3.00 +ISW CBA CGA O2A 117.968 3.00 +ISW O1A CGA O2A 124.063 1.82 +ISW CBD CGD O1D 117.968 3.00 +ISW CBD CGD O2D 117.968 3.00 +ISW O1D CGD O2D 124.063 1.82 +ISW C1A CHA C4D 124.237 3.00 +ISW C1A CHA HHA 117.882 3.00 +ISW C4D CHA HHA 117.882 3.00 +ISW C1B CHB C4A 124.237 3.00 +ISW C1B CHB HHB 117.882 3.00 +ISW C4A CHB HHB 117.882 3.00 +ISW C1C CHC C4B 124.237 3.00 +ISW C1C CHC HHC 117.882 3.00 +ISW C4B CHC HHC 117.882 3.00 +ISW C4C CHD C1D 124.237 3.00 +ISW C4C CHD HHD 117.882 3.00 +ISW C1D CHD HHD 117.882 3.00 +ISW C3A CMA HMA 109.572 1.50 +ISW C3A CMA HMAA 109.572 1.50 +ISW C3A CMA HMAB 109.572 1.50 +ISW HMA CMA HMAA 109.322 1.87 +ISW HMA CMA HMAB 109.322 1.87 +ISW HMAA CMA HMAB 109.322 1.87 +ISW C2B CMB HMB 109.572 1.50 +ISW C2B CMB HMBA 109.572 1.50 +ISW C2B CMB HMBB 109.572 1.50 +ISW HMB CMB HMBA 109.322 1.87 +ISW HMB CMB HMBB 109.322 1.87 +ISW HMBA CMB HMBB 109.322 1.87 +ISW C2C CMC HMC 109.572 1.50 +ISW C2C CMC HMCA 109.572 1.50 +ISW C2C CMC HMCB 109.572 1.50 +ISW HMC CMC HMCA 109.322 1.87 +ISW HMC CMC HMCB 109.322 1.87 +ISW HMCA CMC HMCB 109.322 1.87 +ISW C2D CMD HMD 109.572 1.50 +ISW C2D CMD HMDA 109.572 1.50 +ISW C2D CMD HMDB 109.572 1.50 +ISW HMD CMD HMDA 109.322 1.87 +ISW HMD CMD HMDB 109.322 1.87 +ISW HMDA CMD HMDB 109.322 1.87 +ISW NA FE NB 89.77 6.92 +ISW NA FE NC 172.48 12.51 +ISW NA FE ND 89.77 6.92 +ISW NB FE NC 89.77 6.92 +ISW NB FE ND 172.48 12.51 +ISW NC FE ND 89.77 6.92 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +ISW const_0 CHB C4A NA C1A 180.000 0.0 1 +ISW const_1 CHA C1A NA C4A 180.000 0.0 1 +ISW const_2 CAA C2A C3A CMA 0.000 0.0 1 +ISW sp2_sp3_1 C1A C2A CAA CBA -90.000 20.0 6 +ISW const_3 CMB C2B C3B CAB 0.000 0.0 1 +ISW sp2_sp3_2 C1B C2B CMB HMB 150.000 20.0 6 +ISW const_4 CMC C2C C3C CAC 0.000 0.0 1 +ISW sp2_sp3_3 C1C C2C CMC HMC 150.000 20.0 6 +ISW const_5 CMD C2D C3D CAD 0.000 0.0 1 +ISW sp2_sp3_4 C1D C2D CMD HMD 150.000 20.0 6 +ISW const_6 CMA C3A C4A CHB 0.000 0.0 1 +ISW sp2_sp3_5 C2A C3A CMA HMA 150.000 20.0 6 +ISW const_7 CAB C3B C4B CHC 0.000 0.0 1 +ISW sp2_sp2_1 C2B C3B CAB CBB 180.000 5.0 2 +ISW const_8 CAC C3C C4C CHD 0.000 0.0 1 +ISW sp2_sp2_2 C2C C3C CAC CBC 180.000 5.0 2 +ISW const_9 CAD C3D C4D CHA 0.000 0.0 1 +ISW sp2_sp3_6 C2D C3D CAD CBD -90.000 20.0 6 +ISW const_10 CHC C4B NB C1B 180.000 0.0 1 +ISW const_11 CHB C1B NB C4B 180.000 0.0 1 +ISW sp2_sp2_3 NA C4A CHB C1B 0.000 5.0 2 +ISW sp2_sp2_4 C3B C4B CHC C1C 180.000 5.0 2 +ISW sp2_sp2_5 NC C4C CHD C1D 0.000 5.0 2 +ISW sp2_sp2_6 ND C4D CHA C1A 0.000 5.0 2 +ISW sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +ISW sp2_sp2_7 C3B CAB CBB HBB 180.000 5.0 2 +ISW sp2_sp2_8 C3C CAC CBC HBC 180.000 5.0 2 +ISW sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +ISW sp2_sp3_7 O1A CGA CBA CAA 120.000 20.0 6 +ISW const_12 CHD C4C NC C1C 180.000 0.0 1 +ISW const_13 CHC C1C NC C4C 180.000 0.0 1 +ISW sp2_sp3_8 O1D CGD CBD CAD 120.000 20.0 6 +ISW const_14 CHA C4D ND C1D 180.000 0.0 1 +ISW const_15 CHD C1D ND C4D 180.000 0.0 1 +ISW const_16 CHA C1A C2A CAA 0.000 0.0 1 +ISW sp2_sp2_9 NA C1A CHA C4D 0.000 5.0 2 +ISW const_17 CHB C1B C2B CMB 0.000 0.0 1 +ISW sp2_sp2_10 NB C1B CHB C4A 0.000 5.0 2 +ISW const_18 CHC C1C C2C CMC 0.000 0.0 1 +ISW sp2_sp2_11 NC C1C CHC C4B 0.000 5.0 2 +ISW const_19 CHD C1D C2D CMD 0.000 0.0 1 +ISW sp2_sp2_12 ND C1D CHD C4C 0.000 5.0 2 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +ISW plan-15 FE 0.060 +ISW plan-15 NA 0.060 +ISW plan-15 C1A 0.060 +ISW plan-15 C4A 0.060 +ISW plan-16 FE 0.060 +ISW plan-16 ND 0.060 +ISW plan-16 C4D 0.060 +ISW plan-16 C1D 0.060 +ISW plan-17 FE 0.060 +ISW plan-17 NB 0.060 +ISW plan-17 C1B 0.060 +ISW plan-17 C4B 0.060 +ISW plan-18 FE 0.060 +ISW plan-18 NC 0.060 +ISW plan-18 C4C 0.060 +ISW plan-18 C1C 0.060 +ISW plan-1 C1A 0.020 +ISW plan-1 C2A 0.020 +ISW plan-1 C3A 0.020 +ISW plan-1 C4A 0.020 +ISW plan-1 CAA 0.020 +ISW plan-1 CHA 0.020 +ISW plan-1 CHB 0.020 +ISW plan-1 CMA 0.020 +ISW plan-1 NA 0.020 +ISW plan-2 C1B 0.020 +ISW plan-2 C2B 0.020 +ISW plan-2 C3B 0.020 +ISW plan-2 C4B 0.020 +ISW plan-2 CAB 0.020 +ISW plan-2 CHB 0.020 +ISW plan-2 CHC 0.020 +ISW plan-2 CMB 0.020 +ISW plan-2 NB 0.020 +ISW plan-3 C1C 0.020 +ISW plan-3 C2C 0.020 +ISW plan-3 C3C 0.020 +ISW plan-3 C4C 0.020 +ISW plan-3 CAC 0.020 +ISW plan-3 CHC 0.020 +ISW plan-3 CHD 0.020 +ISW plan-3 CMC 0.020 +ISW plan-3 NC 0.020 +ISW plan-4 C1D 0.020 +ISW plan-4 C2D 0.020 +ISW plan-4 C3D 0.020 +ISW plan-4 C4D 0.020 +ISW plan-4 CAD 0.020 +ISW plan-4 CHA 0.020 +ISW plan-4 CHD 0.020 +ISW plan-4 CMD 0.020 +ISW plan-4 ND 0.020 +ISW plan-5 C3B 0.020 +ISW plan-5 CAB 0.020 +ISW plan-5 CBB 0.020 +ISW plan-5 HAB 0.020 +ISW plan-6 C3C 0.020 +ISW plan-6 CAC 0.020 +ISW plan-6 CBC 0.020 +ISW plan-6 HAC 0.020 +ISW plan-7 CAB 0.020 +ISW plan-7 CBB 0.020 +ISW plan-7 HBB 0.020 +ISW plan-7 HBBA 0.020 +ISW plan-8 CAC 0.020 +ISW plan-8 CBC 0.020 +ISW plan-8 HBC 0.020 +ISW plan-8 HBCA 0.020 +ISW plan-9 CBA 0.020 +ISW plan-9 CGA 0.020 +ISW plan-9 O1A 0.020 +ISW plan-9 O2A 0.020 +ISW plan-10 CBD 0.020 +ISW plan-10 CGD 0.020 +ISW plan-10 O1D 0.020 +ISW plan-10 O2D 0.020 +ISW plan-11 C1A 0.020 +ISW plan-11 C4D 0.020 +ISW plan-11 CHA 0.020 +ISW plan-11 HHA 0.020 +ISW plan-12 C1B 0.020 +ISW plan-12 C4A 0.020 +ISW plan-12 CHB 0.020 +ISW plan-12 HHB 0.020 +ISW plan-13 C1C 0.020 +ISW plan-13 C4B 0.020 +ISW plan-13 CHC 0.020 +ISW plan-13 HHC 0.020 +ISW plan-14 C1D 0.020 +ISW plan-14 C4C 0.020 +ISW plan-14 CHD 0.020 +ISW plan-14 HHD 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ISW ring-1 NA YES +ISW ring-1 C1A YES +ISW ring-1 C2A YES +ISW ring-1 C3A YES +ISW ring-1 C4A YES +ISW ring-2 NB YES +ISW ring-2 C1B YES +ISW ring-2 C2B YES +ISW ring-2 C3B YES +ISW ring-2 C4B YES +ISW ring-3 NC YES +ISW ring-3 C1C YES +ISW ring-3 C2C YES +ISW ring-3 C3C YES +ISW ring-3 C4C YES +ISW ring-4 ND YES +ISW ring-4 C1D YES +ISW ring-4 C2D YES +ISW ring-4 C3D YES +ISW ring-4 C4D YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ISW acedrg 311 'dictionary generator' +ISW 'acedrg_database' 12 'data source' +ISW rdkit 2019.09.1 'Chemoinformatics tool' +ISW servalcat 0.4.93 'optimization tool' +ISW metalCoord 0.1.63 'metal coordination analysis' diff --git a/i/IUM.cif b/i/IUM.cif index 0b1007729..d1cf9b15e 100644 --- a/i/IUM.cif +++ b/i/IUM.cif @@ -7,31 +7,22 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -IUM IUM 'URANYL (VI) ION ' NON-POLYMER 3 3 . +IUM IUM "URANYL (VI) ION" NON-POLYMER 2 0 . data_comp_IUM loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -IUM O2 O O -1.000 0.000 0.000 0.000 -IUM U U U 4.000 -2.220 0.000 0.000 -IUM O1 O O -1.000 -4.440 0.000 0.000 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -IUM O2 n/a U START -IUM U O2 O1 . -IUM O1 U . END +IUM U U U U 4.00 -18.131 27.689 15.196 +IUM O1 O1 O O -1 -18.674 27.279 13.188 +IUM O2 O2 O O -1 -17.588 28.100 17.203 loop_ _chem_comp_bond.comp_id @@ -42,8 +33,19 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -IUM O1 U single 2.240 0.020 2.240 0.020 -IUM U O2 single 2.240 0.020 2.240 0.020 +IUM U O1 SING 2.12 0.25 2.12 0.25 +IUM U O2 SING 2.12 0.25 2.12 0.25 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +IUM acedrg 311 'dictionary generator' +IUM 'acedrg_database' 12 'data source' +IUM rdkit 2019.09.1 'Chemoinformatics tool' +IUM metalCoord 0.1.63 'metal coordination analysis' +IUM servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -52,14 +54,4 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -IUM O2 U O1 180.000 3.000 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -IUM chir_01 U O2 O1 . cross0 +IUM O1 U O2 180.0 5.0 diff --git a/i/IV9.cif b/i/IV9.cif new file mode 100644 index 000000000..7ab571e05 --- /dev/null +++ b/i/IV9.cif @@ -0,0 +1,253 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +IV9 IV9 . NON-POLYMER 26 0 . + +data_comp_IV9 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +IV9 O1 O1 O O -1 112.254 127.725 155.864 +IV9 O10 O10 O O -2.00 110.837 123.923 153.960 +IV9 O11 O11 O O -2.00 110.118 127.236 154.712 +IV9 O12 O12 O O -2.00 112.028 126.107 153.964 +IV9 O13 O13 O O -1 113.008 130.065 152.356 +IV9 O14 O14 O O -2.00 109.267 127.606 150.952 +IV9 O16 O16 O O -1 110.333 129.761 151.053 +IV9 O17 O17 O O -2.00 113.248 126.630 151.948 +IV9 O18 O18 O O -1 109.178 125.879 149.207 +IV9 O2 O2 O O -2.00 108.829 123.620 152.659 +IV9 O20 O20 O O -2.00 112.079 124.661 152.027 +IV9 O21 O21 O O -2.00 111.309 128.013 152.529 +IV9 O22 O22 O O -2.00 107.979 125.514 151.241 +IV9 O23 O23 O O -1 110.738 128.426 149.125 +IV9 O24 O24 O O -1 110.715 125.158 155.927 +IV9 O25 O25 O O -2.00 111.268 126.448 150.586 +IV9 O26 O26 O O -2.00 108.737 125.179 154.613 +IV9 O28 O28 O O -1 114.689 128.451 151.807 +IV9 O31 O31 O O -2.00 110.075 124.248 150.594 +IV9 O4 O4 O O -2.00 109.933 125.811 152.603 +IV9 O6 O6 O O -1 111.136 129.403 154.593 +IV9 O7 O7 O O -2.00 113.336 128.250 153.885 +IV9 O8 O8 O O -2.00 112.569 128.594 150.517 +IV9 O9 O9 O O -1 110.869 122.498 152.101 +IV9 W1 W1 W W 0.00 110.396 125.576 154.268 +IV9 W2 W2 W W 0.00 111.690 127.795 154.219 +IV9 W3 W3 W W 0.00 110.434 124.172 152.289 +IV9 W4 W4 W W 0.00 111.577 126.306 152.294 +IV9 W5 W5 W W 0.00 112.994 128.333 152.182 +IV9 W6 W6 W W 0.00 109.638 125.906 150.885 +IV9 W7 W7 W W 0.00 110.920 128.137 150.832 +IV9 W8 W8 W W 0.00 108.309 125.257 152.929 +IV9 O32 O32 O O -1 106.759 124.513 153.196 +IV9 O33 O33 O O -1 107.542 126.787 153.255 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +IV9 O1 W2 SING 1.74 0.03 1.74 0.03 +IV9 O10 W1 SING 1.74 0.03 1.74 0.03 +IV9 O10 W3 SING 1.74 0.03 1.74 0.03 +IV9 O11 W1 SING 1.74 0.03 1.74 0.03 +IV9 O11 W2 SING 1.74 0.03 1.74 0.03 +IV9 O12 W1 SING 1.74 0.03 1.74 0.03 +IV9 O12 W2 SING 1.74 0.03 1.74 0.03 +IV9 O12 W4 SING 1.74 0.03 1.74 0.03 +IV9 O13 W5 SING 1.74 0.03 1.74 0.03 +IV9 O14 W6 SING 1.74 0.03 1.74 0.03 +IV9 O14 W7 SING 1.74 0.03 1.74 0.03 +IV9 O16 W7 SING 1.74 0.03 1.74 0.03 +IV9 O17 W4 SING 1.74 0.03 1.74 0.03 +IV9 O17 W5 SING 1.74 0.03 1.74 0.03 +IV9 O18 W6 SING 1.74 0.03 1.74 0.03 +IV9 O2 W3 SING 1.74 0.03 1.74 0.03 +IV9 O2 W8 SING 1.74 0.03 1.74 0.03 +IV9 O20 W3 SING 1.74 0.03 1.74 0.03 +IV9 O20 W4 SING 1.74 0.03 1.74 0.03 +IV9 O21 W2 SING 1.74 0.03 1.74 0.03 +IV9 O21 W4 SING 1.74 0.03 1.74 0.03 +IV9 O21 W5 SING 1.74 0.03 1.74 0.03 +IV9 O21 W7 SING 1.74 0.03 1.74 0.03 +IV9 O22 W6 SING 1.74 0.03 1.74 0.03 +IV9 O22 W8 SING 1.74 0.03 1.74 0.03 +IV9 O23 W7 SING 1.74 0.03 1.74 0.03 +IV9 O24 W1 SING 1.74 0.03 1.74 0.03 +IV9 O25 W4 SING 1.74 0.03 1.74 0.03 +IV9 O25 W6 SING 1.74 0.03 1.74 0.03 +IV9 O25 W7 SING 1.74 0.03 1.74 0.03 +IV9 O26 W1 SING 1.74 0.03 1.74 0.03 +IV9 O26 W8 SING 1.74 0.03 1.74 0.03 +IV9 O28 W5 SING 1.74 0.03 1.74 0.03 +IV9 O31 W3 SING 1.74 0.03 1.74 0.03 +IV9 O31 W6 SING 1.74 0.03 1.74 0.03 +IV9 O4 W1 SING 1.74 0.03 1.74 0.03 +IV9 O4 W3 SING 1.74 0.03 1.74 0.03 +IV9 O4 W4 SING 1.74 0.03 1.74 0.03 +IV9 O4 W6 SING 1.74 0.03 1.74 0.03 +IV9 O4 W8 SING 1.74 0.03 1.74 0.03 +IV9 O6 W2 SING 1.74 0.03 1.74 0.03 +IV9 O7 W2 SING 1.74 0.03 1.74 0.03 +IV9 O7 W5 SING 1.74 0.03 1.74 0.03 +IV9 O8 W5 SING 1.74 0.03 1.74 0.03 +IV9 O8 W7 SING 1.74 0.03 1.74 0.03 +IV9 O9 W3 SING 1.74 0.03 1.74 0.03 +IV9 W8 O32 SING 1.74 0.03 1.74 0.03 +IV9 W8 O33 SING 1.74 0.03 1.74 0.03 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +IV9 acedrg 311 'dictionary generator' +IV9 'acedrg_database' 12 'data source' +IV9 rdkit 2019.09.1 'Chemoinformatics tool' +IV9 metalCoord 0.1.63 'metal coordination analysis' +IV9 servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +IV9 O10 W1 O11 168.94 8.32 +IV9 O10 W1 O12 89.68 7.0 +IV9 O10 W1 O24 89.68 7.0 +IV9 O10 W1 O26 89.68 7.0 +IV9 O10 W1 O4 89.68 7.0 +IV9 O11 W1 O12 89.68 7.0 +IV9 O11 W1 O24 89.68 7.0 +IV9 O11 W1 O26 89.68 7.0 +IV9 O11 W1 O4 89.68 7.0 +IV9 O12 W1 O24 89.68 7.0 +IV9 O12 W1 O26 168.94 8.32 +IV9 O12 W1 O4 89.68 7.0 +IV9 O24 W1 O26 89.68 7.0 +IV9 O24 W1 O4 168.32 7.43 +IV9 O26 W1 O4 89.68 7.0 +IV9 O1 W2 O11 89.68 7.0 +IV9 O1 W2 O12 89.68 7.0 +IV9 O1 W2 O21 168.94 8.32 +IV9 O1 W2 O6 89.68 7.0 +IV9 O1 W2 O7 89.68 7.0 +IV9 O11 W2 O12 89.68 7.0 +IV9 O11 W2 O21 89.68 7.0 +IV9 O11 W2 O6 89.68 7.0 +IV9 O11 W2 O7 168.94 8.32 +IV9 O12 W2 O21 89.68 7.0 +IV9 O12 W2 O6 168.32 7.43 +IV9 O12 W2 O7 89.68 7.0 +IV9 O21 W2 O6 89.68 7.0 +IV9 O21 W2 O7 89.68 7.0 +IV9 O6 W2 O7 89.68 7.0 +IV9 O10 W3 O2 89.68 7.0 +IV9 O10 W3 O20 89.68 7.0 +IV9 O10 W3 O31 168.94 8.32 +IV9 O10 W3 O4 89.68 7.0 +IV9 O10 W3 O9 89.68 7.0 +IV9 O2 W3 O20 168.94 8.32 +IV9 O2 W3 O31 89.68 7.0 +IV9 O2 W3 O4 89.68 7.0 +IV9 O2 W3 O9 89.68 7.0 +IV9 O20 W3 O31 89.68 7.0 +IV9 O20 W3 O4 89.68 7.0 +IV9 O20 W3 O9 89.68 7.0 +IV9 O31 W3 O4 89.68 7.0 +IV9 O31 W3 O9 89.68 7.0 +IV9 O4 W3 O9 168.32 7.43 +IV9 O12 W4 O17 89.68 7.0 +IV9 O12 W4 O20 89.68 7.0 +IV9 O12 W4 O21 89.68 7.0 +IV9 O12 W4 O25 168.94 8.32 +IV9 O12 W4 O4 89.68 7.0 +IV9 O17 W4 O20 89.68 7.0 +IV9 O17 W4 O21 89.68 7.0 +IV9 O17 W4 O25 89.68 7.0 +IV9 O17 W4 O4 168.94 8.32 +IV9 O20 W4 O21 168.32 7.43 +IV9 O20 W4 O25 89.68 7.0 +IV9 O20 W4 O4 89.68 7.0 +IV9 O21 W4 O25 89.68 7.0 +IV9 O21 W4 O4 89.68 7.0 +IV9 O25 W4 O4 89.68 7.0 +IV9 O13 W5 O17 168.94 8.32 +IV9 O13 W5 O21 89.68 7.0 +IV9 O13 W5 O28 89.68 7.0 +IV9 O13 W5 O7 89.68 7.0 +IV9 O13 W5 O8 89.68 7.0 +IV9 O17 W5 O21 89.68 7.0 +IV9 O17 W5 O28 89.68 7.0 +IV9 O17 W5 O7 89.68 7.0 +IV9 O17 W5 O8 89.68 7.0 +IV9 O21 W5 O28 168.94 8.32 +IV9 O21 W5 O7 89.68 7.0 +IV9 O21 W5 O8 89.68 7.0 +IV9 O28 W5 O7 89.68 7.0 +IV9 O28 W5 O8 89.68 7.0 +IV9 O7 W5 O8 168.32 7.43 +IV9 O14 W6 O18 89.68 7.0 +IV9 O14 W6 O22 89.68 7.0 +IV9 O14 W6 O25 89.68 7.0 +IV9 O14 W6 O31 168.94 8.32 +IV9 O14 W6 O4 89.68 7.0 +IV9 O18 W6 O22 89.68 7.0 +IV9 O18 W6 O25 89.68 7.0 +IV9 O18 W6 O31 89.68 7.0 +IV9 O18 W6 O4 168.94 8.32 +IV9 O22 W6 O25 168.32 7.43 +IV9 O22 W6 O31 89.68 7.0 +IV9 O22 W6 O4 89.68 7.0 +IV9 O25 W6 O31 89.68 7.0 +IV9 O25 W6 O4 89.68 7.0 +IV9 O31 W6 O4 89.68 7.0 +IV9 O14 W7 O16 89.68 7.0 +IV9 O14 W7 O21 89.68 7.0 +IV9 O14 W7 O23 89.68 7.0 +IV9 O14 W7 O25 89.68 7.0 +IV9 O14 W7 O8 168.94 8.32 +IV9 O16 W7 O21 89.68 7.0 +IV9 O16 W7 O23 89.68 7.0 +IV9 O16 W7 O25 168.94 8.32 +IV9 O16 W7 O8 89.68 7.0 +IV9 O21 W7 O23 168.32 7.43 +IV9 O21 W7 O25 89.68 7.0 +IV9 O21 W7 O8 89.68 7.0 +IV9 O23 W7 O25 89.68 7.0 +IV9 O23 W7 O8 89.68 7.0 +IV9 O25 W7 O8 89.68 7.0 +IV9 O2 W8 O22 89.68 7.0 +IV9 O2 W8 O26 89.68 7.0 +IV9 O2 W8 O4 89.68 7.0 +IV9 O2 W8 O32 89.68 7.0 +IV9 O2 W8 O33 168.94 8.32 +IV9 O22 W8 O26 168.94 8.32 +IV9 O22 W8 O4 89.68 7.0 +IV9 O22 W8 O32 89.68 7.0 +IV9 O22 W8 O33 89.68 7.0 +IV9 O26 W8 O4 89.68 7.0 +IV9 O26 W8 O32 89.68 7.0 +IV9 O26 W8 O33 89.68 7.0 +IV9 O4 W8 O32 168.32 7.43 +IV9 O4 W8 O33 89.68 7.0 +IV9 O32 W8 O33 89.68 7.0 diff --git a/i/IWL.cif b/i/IWL.cif new file mode 100644 index 000000000..ec5b5e26c --- /dev/null +++ b/i/IWL.cif @@ -0,0 +1,314 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +IWL IWL "W11-O35 cluster" NON-POLYMER 35 0 . + +data_comp_IWL +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +IWL O43 O43 O O -2.00 118.560 126.710 148.187 +IWL O10 O10 O O -2.00 119.196 122.942 150.403 +IWL O11 O11 O O -2.00 116.887 125.052 148.890 +IWL O12 O12 O O -2.00 119.124 124.249 148.213 +IWL O13 O13 O O -1 117.074 125.100 144.366 +IWL O14 O14 O O -2.00 115.205 122.253 147.540 +IWL O16 O16 O O -1 114.851 123.560 145.603 +IWL O17 O17 O O -2.00 119.228 123.030 146.136 +IWL O18 O18 O O -1 115.724 119.800 147.765 +IWL O2 O2 O O -1 117.796 121.201 151.244 +IWL O20 O20 O O -2.00 119.295 121.715 148.159 +IWL O21 O21 O O -2.00 117.029 123.946 146.754 +IWL O22 O22 O O -1 115.309 121.230 149.617 +IWL O23 O23 O O -1 115.406 121.286 145.229 +IWL O24 O24 O O -2.00 118.914 125.387 150.380 +IWL O25 O25 O O -2.00 117.386 121.533 146.850 +IWL O26 O26 O O -1 117.068 124.094 151.010 +IWL O28 O28 O O -1 118.892 123.891 143.817 +IWL O31 O31 O O -2.00 117.564 120.198 149.050 +IWL O4 O4 O O -2.00 117.277 122.649 149.008 +IWL O6 O6 O O -1 116.635 126.359 147.008 +IWL O7 O7 O O -2.00 118.806 125.430 146.011 +IWL O8 O8 O O -2.00 117.113 122.701 144.678 +IWL O9 O9 O O -1 119.804 120.540 150.124 +IWL W1 W1 W W 0.00 118.108 124.052 149.615 +IWL W2 W2 W W 0.00 117.897 125.262 147.492 +IWL W3 W3 W W 0.00 118.461 121.549 149.672 +IWL W4 W4 W W 0.00 118.197 122.917 147.543 +IWL W5 W5 W W 0.00 118.041 124.018 145.331 +IWL W6 W6 W W 0.00 116.442 121.295 148.298 +IWL W7 W7 W W 0.00 116.176 122.561 146.131 +IWL W8 W8 W W 0.00 119.791 125.716 148.914 +IWL O32 O32 O O -1 121.181 125.056 149.729 +IWL O33 O33 O O -2.00 120.809 125.810 147.509 +IWL O34 O34 O O -1 119.929 128.636 147.336 +IWL W9 W9 W W 0.00 119.037 128.278 148.787 +IWL O35 O35 O O -2.00 120.302 127.286 149.478 +IWL O36 O36 O O -1 117.673 129.023 148.004 +IWL O37 O37 O O -1 121.696 130.978 149.364 +IWL W10 W10 W W 0.00 120.991 128.851 149.880 +IWL O38 O38 O O -2.00 119.637 129.825 149.331 +IWL O39 O39 O O -1 118.049 128.223 150.220 +IWL O40 O40 O O -1 120.749 128.898 151.794 +IWL W11 W11 W W 0.00 120.048 124.448 146.743 +IWL O41 O41 O O -1 121.138 124.798 145.430 +IWL O42 O42 O O -1 121.428 123.490 147.203 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +IWL O43 W2 SING 1.74 0.03 1.74 0.03 +IWL O43 W8 SING 1.74 0.03 1.74 0.03 +IWL O43 W9 SING 1.74 0.03 1.74 0.03 +IWL O10 W1 SING 1.74 0.03 1.74 0.03 +IWL O10 W3 SING 1.74 0.03 1.74 0.03 +IWL O11 W1 SING 1.74 0.03 1.74 0.03 +IWL O11 W2 SING 1.74 0.03 1.74 0.03 +IWL O12 W1 SING 1.74 0.03 1.74 0.03 +IWL O12 W2 SING 1.74 0.03 1.74 0.03 +IWL O12 W4 SING 1.74 0.03 1.74 0.03 +IWL O12 W8 SING 1.74 0.03 1.74 0.03 +IWL O12 W11 SING 1.74 0.03 1.74 0.03 +IWL O13 W5 SING 1.74 0.03 1.74 0.03 +IWL O14 W6 SING 1.74 0.03 1.74 0.03 +IWL O14 W7 SING 1.74 0.03 1.74 0.03 +IWL O16 W7 SING 1.74 0.03 1.74 0.03 +IWL O17 W4 SING 1.74 0.03 1.74 0.03 +IWL O17 W5 SING 1.74 0.03 1.74 0.03 +IWL O17 W11 SING 1.74 0.03 1.74 0.03 +IWL O18 W6 SING 1.74 0.03 1.74 0.03 +IWL O2 W3 SING 1.74 0.03 1.74 0.03 +IWL O20 W3 SING 1.74 0.03 1.74 0.03 +IWL O20 W4 SING 1.74 0.03 1.74 0.03 +IWL O21 W2 SING 1.74 0.03 1.74 0.03 +IWL O21 W4 SING 1.74 0.03 1.74 0.03 +IWL O21 W5 SING 1.74 0.03 1.74 0.03 +IWL O21 W7 SING 1.74 0.03 1.74 0.03 +IWL O22 W6 SING 1.74 0.03 1.74 0.03 +IWL O23 W7 SING 1.74 0.03 1.74 0.03 +IWL O24 W1 SING 1.74 0.03 1.74 0.03 +IWL O24 W8 SING 1.74 0.03 1.74 0.03 +IWL O25 W4 SING 1.74 0.03 1.74 0.03 +IWL O25 W6 SING 1.74 0.03 1.74 0.03 +IWL O25 W7 SING 1.74 0.03 1.74 0.03 +IWL O26 W1 SING 1.74 0.03 1.74 0.03 +IWL O28 W5 SING 1.74 0.03 1.74 0.03 +IWL O31 W3 SING 1.74 0.03 1.74 0.03 +IWL O31 W6 SING 1.74 0.03 1.74 0.03 +IWL O4 W1 SING 1.74 0.03 1.74 0.03 +IWL O4 W3 SING 1.74 0.03 1.74 0.03 +IWL O4 W4 SING 1.74 0.03 1.74 0.03 +IWL O4 W6 SING 1.74 0.03 1.74 0.03 +IWL O6 W2 SING 1.74 0.03 1.74 0.03 +IWL O7 W2 SING 1.74 0.03 1.74 0.03 +IWL O7 W5 SING 1.74 0.03 1.74 0.03 +IWL O7 W11 SING 1.74 0.03 1.74 0.03 +IWL O8 W5 SING 1.74 0.03 1.74 0.03 +IWL O8 W7 SING 1.74 0.03 1.74 0.03 +IWL O9 W3 SING 1.74 0.03 1.74 0.03 +IWL W8 O32 SING 1.74 0.03 1.74 0.03 +IWL W8 O33 SING 1.74 0.03 1.74 0.03 +IWL W8 O35 SING 1.74 0.03 1.74 0.03 +IWL O33 W11 SING 1.74 0.03 1.74 0.03 +IWL O34 W9 SING 1.74 0.03 1.74 0.03 +IWL W9 O35 SING 1.74 0.03 1.74 0.03 +IWL W9 O36 SING 1.74 0.03 1.74 0.03 +IWL W9 O38 SING 1.74 0.03 1.74 0.03 +IWL W9 O39 SING 1.74 0.03 1.74 0.03 +IWL O35 W10 SING 1.93 0.16 1.93 0.16 +IWL O37 W10 SING 2.300 0.04 2.300 0.04 +IWL W10 O38 SING 1.93 0.16 1.93 0.16 +IWL W10 O40 SING 1.93 0.16 1.93 0.16 +IWL W11 O41 SING 1.74 0.03 1.74 0.03 +IWL W11 O42 SING 1.74 0.03 1.74 0.03 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +IWL acedrg 311 'dictionary generator' +IWL 'acedrg_database' 12 'data source' +IWL rdkit 2019.09.1 'Chemoinformatics tool' +IWL metalCoord 0.1.63 'metal coordination analysis' +IWL servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +IWL O10 W1 O11 168.94 8.32 +IWL O10 W1 O12 89.68 7.0 +IWL O10 W1 O24 89.68 7.0 +IWL O10 W1 O26 89.68 7.0 +IWL O10 W1 O4 89.68 7.0 +IWL O11 W1 O12 89.68 7.0 +IWL O11 W1 O24 89.68 7.0 +IWL O11 W1 O26 89.68 7.0 +IWL O11 W1 O4 89.68 7.0 +IWL O12 W1 O24 89.68 7.0 +IWL O12 W1 O26 168.94 8.32 +IWL O12 W1 O4 89.68 7.0 +IWL O24 W1 O26 89.68 7.0 +IWL O24 W1 O4 168.32 7.43 +IWL O26 W1 O4 89.68 7.0 +IWL O35 W10 O38 101.54 5.0 +IWL O35 W10 O40 101.53 5.0 +IWL O38 W10 O40 101.54 5.0 +IWL O12 W11 O17 89.68 7.0 +IWL O12 W11 O7 89.68 7.0 +IWL O12 W11 O33 89.68 7.0 +IWL O12 W11 O41 168.94 8.32 +IWL O12 W11 O42 89.68 7.0 +IWL O17 W11 O7 89.68 7.0 +IWL O17 W11 O33 168.94 8.32 +IWL O17 W11 O41 89.68 7.0 +IWL O17 W11 O42 89.68 7.0 +IWL O7 W11 O33 89.68 7.0 +IWL O7 W11 O41 89.68 7.0 +IWL O7 W11 O42 168.32 7.43 +IWL O33 W11 O41 89.68 7.0 +IWL O33 W11 O42 89.68 7.0 +IWL O41 W11 O42 89.68 7.0 +IWL O43 W2 O11 89.68 7.0 +IWL O43 W2 O12 89.68 7.0 +IWL O43 W2 O21 168.94 8.32 +IWL O43 W2 O6 89.68 7.0 +IWL O43 W2 O7 89.68 7.0 +IWL O11 W2 O12 89.68 7.0 +IWL O11 W2 O21 89.68 7.0 +IWL O11 W2 O6 89.68 7.0 +IWL O11 W2 O7 168.94 8.32 +IWL O12 W2 O21 89.68 7.0 +IWL O12 W2 O6 168.32 7.43 +IWL O12 W2 O7 89.68 7.0 +IWL O21 W2 O6 89.68 7.0 +IWL O21 W2 O7 89.68 7.0 +IWL O6 W2 O7 89.68 7.0 +IWL O10 W3 O2 89.68 7.0 +IWL O10 W3 O20 89.68 7.0 +IWL O10 W3 O31 168.94 8.32 +IWL O10 W3 O4 89.68 7.0 +IWL O10 W3 O9 89.68 7.0 +IWL O2 W3 O20 168.94 8.32 +IWL O2 W3 O31 89.68 7.0 +IWL O2 W3 O4 89.68 7.0 +IWL O2 W3 O9 89.68 7.0 +IWL O20 W3 O31 89.68 7.0 +IWL O20 W3 O4 89.68 7.0 +IWL O20 W3 O9 89.68 7.0 +IWL O31 W3 O4 89.68 7.0 +IWL O31 W3 O9 89.68 7.0 +IWL O4 W3 O9 168.32 7.43 +IWL O12 W4 O17 89.68 7.0 +IWL O12 W4 O20 89.68 7.0 +IWL O12 W4 O21 89.68 7.0 +IWL O12 W4 O25 168.94 8.32 +IWL O12 W4 O4 89.68 7.0 +IWL O17 W4 O20 89.68 7.0 +IWL O17 W4 O21 89.68 7.0 +IWL O17 W4 O25 89.68 7.0 +IWL O17 W4 O4 168.94 8.32 +IWL O20 W4 O21 168.32 7.43 +IWL O20 W4 O25 89.68 7.0 +IWL O20 W4 O4 89.68 7.0 +IWL O21 W4 O25 89.68 7.0 +IWL O21 W4 O4 89.68 7.0 +IWL O25 W4 O4 89.68 7.0 +IWL O13 W5 O17 168.94 8.32 +IWL O13 W5 O21 89.68 7.0 +IWL O13 W5 O28 89.68 7.0 +IWL O13 W5 O7 89.68 7.0 +IWL O13 W5 O8 89.68 7.0 +IWL O17 W5 O21 89.68 7.0 +IWL O17 W5 O28 89.68 7.0 +IWL O17 W5 O7 89.68 7.0 +IWL O17 W5 O8 89.68 7.0 +IWL O21 W5 O28 168.94 8.32 +IWL O21 W5 O7 89.68 7.0 +IWL O21 W5 O8 89.68 7.0 +IWL O28 W5 O7 89.68 7.0 +IWL O28 W5 O8 89.68 7.0 +IWL O7 W5 O8 168.32 7.43 +IWL O14 W6 O18 89.68 7.0 +IWL O14 W6 O22 89.68 7.0 +IWL O14 W6 O25 89.68 7.0 +IWL O14 W6 O31 168.94 8.32 +IWL O14 W6 O4 89.68 7.0 +IWL O18 W6 O22 89.68 7.0 +IWL O18 W6 O25 89.68 7.0 +IWL O18 W6 O31 89.68 7.0 +IWL O18 W6 O4 168.94 8.32 +IWL O22 W6 O25 168.32 7.43 +IWL O22 W6 O31 89.68 7.0 +IWL O22 W6 O4 89.68 7.0 +IWL O25 W6 O31 89.68 7.0 +IWL O25 W6 O4 89.68 7.0 +IWL O31 W6 O4 89.68 7.0 +IWL O14 W7 O16 89.68 7.0 +IWL O14 W7 O21 89.68 7.0 +IWL O14 W7 O23 89.68 7.0 +IWL O14 W7 O25 89.68 7.0 +IWL O14 W7 O8 168.94 8.32 +IWL O16 W7 O21 89.68 7.0 +IWL O16 W7 O23 89.68 7.0 +IWL O16 W7 O25 168.94 8.32 +IWL O16 W7 O8 89.68 7.0 +IWL O21 W7 O23 168.32 7.43 +IWL O21 W7 O25 89.68 7.0 +IWL O21 W7 O8 89.68 7.0 +IWL O23 W7 O25 89.68 7.0 +IWL O23 W7 O8 89.68 7.0 +IWL O25 W7 O8 89.68 7.0 +IWL O43 W8 O12 89.68 7.0 +IWL O43 W8 O24 89.68 7.0 +IWL O43 W8 O32 168.94 8.32 +IWL O43 W8 O33 89.68 7.0 +IWL O43 W8 O35 89.68 7.0 +IWL O12 W8 O24 89.68 7.0 +IWL O12 W8 O32 89.68 7.0 +IWL O12 W8 O33 89.68 7.0 +IWL O12 W8 O35 168.94 8.32 +IWL O24 W8 O32 89.68 7.0 +IWL O24 W8 O33 168.32 7.43 +IWL O24 W8 O35 89.68 7.0 +IWL O32 W8 O33 89.68 7.0 +IWL O32 W8 O35 89.68 7.0 +IWL O33 W8 O35 89.68 7.0 +IWL O43 W9 O34 89.68 7.0 +IWL O43 W9 O35 89.68 7.0 +IWL O43 W9 O36 89.68 7.0 +IWL O43 W9 O38 168.94 8.32 +IWL O43 W9 O39 89.68 7.0 +IWL O34 W9 O35 89.68 7.0 +IWL O34 W9 O36 89.68 7.0 +IWL O34 W9 O38 89.68 7.0 +IWL O34 W9 O39 168.94 8.32 +IWL O35 W9 O36 168.32 7.43 +IWL O35 W9 O38 89.68 7.0 +IWL O35 W9 O39 89.68 7.0 +IWL O36 W9 O38 89.68 7.0 +IWL O36 W9 O39 89.68 7.0 +IWL O38 W9 O39 89.68 7.0 diff --git a/i/IWO.cif b/i/IWO.cif new file mode 100644 index 000000000..6b599dfa2 --- /dev/null +++ b/i/IWO.cif @@ -0,0 +1,235 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +IWO IWO "W8-O26 cluster" NON-POLYMER 26 0 . + +data_comp_IWO +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +IWO O1 O1 O O -1 104.059 120.125 140.508 +IWO W1 W1 W W 0.00 105.074 120.980 141.636 +IWO O2 O2 O O -1 103.532 121.622 142.124 +IWO W2 W2 W W 0.00 105.948 123.377 141.367 +IWO O3 O3 O O -2.00 104.788 119.813 142.895 +IWO W3 W3 W W 0.00 106.259 118.937 142.594 +IWO O4 O4 O O -2.00 106.456 120.003 141.203 +IWO W4 W4 W W 0.00 107.420 120.902 142.556 +IWO O5 O5 O O -2.00 105.919 122.059 142.730 +IWO O6 O6 O O -1 104.539 124.325 141.619 +IWO W6 W6 W W 0.00 108.034 121.072 144.683 +IWO O7 O7 O O -1 107.555 117.812 142.301 +IWO W7 W7 W W 0.00 109.221 123.268 144.650 +IWO O8 O8 O O -1 106.687 124.203 139.825 +IWO W8 W8 W W 0.00 106.974 123.060 143.699 +IWO O9 O9 O O -1 105.805 117.957 143.958 +IWO O11 O11 O O -2.00 108.490 122.219 143.424 +IWO O12 O12 O O -1 109.001 120.289 141.694 +IWO O14 O14 O O -2.00 109.709 124.649 143.698 +IWO O16 O16 O O -2.00 107.715 124.092 144.880 +IWO O17 O17 O O -2.00 108.804 122.092 145.858 +IWO O18 O18 O O -1 107.559 120.144 146.077 +IWO O19 O19 O O -1 109.442 120.048 144.642 +IWO O20 O20 O O -2.00 106.560 121.947 144.967 +IWO O21 O21 O O -1 110.853 122.663 144.715 +IWO O22 O22 O O -1 105.585 123.898 144.326 +IWO O23 O23 O O -1 109.717 124.226 146.015 +IWO O24 O24 O O -2.00 105.307 122.000 140.235 +IWO O25 O25 O O -2.00 107.229 124.271 142.453 +IWO O26 O26 O O -2.00 107.204 119.843 143.761 +IWO O27 O27 O O -1 105.385 117.755 141.662 +IWO W9 W9 W W 0.00 109.057 123.758 142.462 +IWO O28 O28 O O -1 110.557 122.792 141.803 +IWO O29 O29 O O -1 109.311 124.919 140.981 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +IWO O1 W1 SING 1.74 0.03 1.74 0.03 +IWO W1 O2 SING 1.74 0.03 1.74 0.03 +IWO W1 O3 SING 1.74 0.03 1.74 0.03 +IWO W1 O4 SING 1.74 0.03 1.74 0.03 +IWO W1 O5 SING 1.74 0.03 1.74 0.03 +IWO W1 O24 SING 1.74 0.03 1.74 0.03 +IWO W2 O5 SING 1.9 0.03 1.9 0.03 +IWO W2 O6 SING 1.7 0.06 1.7 0.06 +IWO W2 O8 SING 1.9 0.03 1.9 0.03 +IWO W2 O24 SING 1.9 0.03 1.9 0.03 +IWO W2 O25 SING 1.9 0.03 1.9 0.03 +IWO O3 W3 SING 1.74 0.03 1.74 0.03 +IWO W3 O4 SING 1.74 0.03 1.74 0.03 +IWO W3 O7 SING 1.74 0.03 1.74 0.03 +IWO W3 O9 SING 1.74 0.03 1.74 0.03 +IWO W3 O26 SING 1.74 0.03 1.74 0.03 +IWO W3 O27 SING 1.74 0.03 1.74 0.03 +IWO O4 W4 SING 1.9 0.03 1.9 0.03 +IWO W4 O5 SING 1.9 0.03 1.9 0.03 +IWO W4 O11 SING 1.9 0.03 1.9 0.03 +IWO W4 O12 SING 1.9 0.03 1.9 0.03 +IWO W4 O26 SING 1.7 0.06 1.7 0.06 +IWO O5 W8 SING 1.74 0.03 1.74 0.03 +IWO W6 O11 SING 1.74 0.03 1.74 0.03 +IWO W6 O17 SING 1.74 0.03 1.74 0.03 +IWO W6 O18 SING 1.74 0.03 1.74 0.03 +IWO W6 O19 SING 1.74 0.03 1.74 0.03 +IWO W6 O20 SING 1.74 0.03 1.74 0.03 +IWO W6 O26 SING 1.74 0.03 1.74 0.03 +IWO W7 O11 SING 1.74 0.03 1.74 0.03 +IWO W7 O14 SING 1.74 0.03 1.74 0.03 +IWO W7 O16 SING 1.74 0.03 1.74 0.03 +IWO W7 O17 SING 1.74 0.03 1.74 0.03 +IWO W7 O21 SING 1.74 0.03 1.74 0.03 +IWO W7 O23 SING 1.74 0.03 1.74 0.03 +IWO W8 O11 SING 1.74 0.03 1.74 0.03 +IWO W8 O16 SING 1.74 0.03 1.74 0.03 +IWO W8 O20 SING 1.74 0.03 1.74 0.03 +IWO W8 O22 SING 1.74 0.03 1.74 0.03 +IWO W8 O25 SING 1.74 0.03 1.74 0.03 +IWO O11 W9 SING 1.9 0.03 1.9 0.03 +IWO O14 W9 SING 1.7 0.06 1.7 0.06 +IWO O25 W9 SING 1.9 0.03 1.9 0.03 +IWO W9 O28 SING 1.9 0.03 1.9 0.03 +IWO W9 O29 SING 1.9 0.03 1.9 0.03 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +IWO acedrg 311 'dictionary generator' +IWO 'acedrg_database' 12 'data source' +IWO rdkit 2019.09.1 'Chemoinformatics tool' +IWO metalCoord 0.1.63 'metal coordination analysis' +IWO servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +IWO O1 W1 O2 89.68 7.0 +IWO O1 W1 O3 89.68 7.0 +IWO O1 W1 O4 89.68 7.0 +IWO O1 W1 O5 168.94 8.32 +IWO O1 W1 O24 89.68 7.0 +IWO O2 W1 O3 89.68 7.0 +IWO O2 W1 O4 168.94 8.32 +IWO O2 W1 O5 89.68 7.0 +IWO O2 W1 O24 89.68 7.0 +IWO O3 W1 O4 89.68 7.0 +IWO O3 W1 O5 89.68 7.0 +IWO O3 W1 O24 168.32 7.43 +IWO O4 W1 O5 89.68 7.0 +IWO O4 W1 O24 89.68 7.0 +IWO O5 W1 O24 89.68 7.0 +IWO O5 W2 O6 102.46 2.86 +IWO O5 W2 O8 154.81 5.33 +IWO O5 W2 O24 87.25 2.86 +IWO O5 W2 O25 87.25 2.86 +IWO O6 W2 O8 102.46 2.86 +IWO O6 W2 O24 102.46 2.86 +IWO O6 W2 O25 102.46 2.86 +IWO O8 W2 O24 87.25 2.86 +IWO O8 W2 O25 87.25 2.86 +IWO O24 W2 O25 154.81 5.33 +IWO O3 W3 O4 89.68 7.0 +IWO O3 W3 O7 168.94 8.32 +IWO O3 W3 O9 89.68 7.0 +IWO O3 W3 O26 89.68 7.0 +IWO O3 W3 O27 89.68 7.0 +IWO O4 W3 O7 89.68 7.0 +IWO O4 W3 O9 168.94 8.32 +IWO O4 W3 O26 89.68 7.0 +IWO O4 W3 O27 89.68 7.0 +IWO O7 W3 O9 89.68 7.0 +IWO O7 W3 O26 89.68 7.0 +IWO O7 W3 O27 89.68 7.0 +IWO O9 W3 O26 89.68 7.0 +IWO O9 W3 O27 89.68 7.0 +IWO O26 W3 O27 168.32 7.43 +IWO O4 W4 O5 87.25 2.86 +IWO O4 W4 O11 154.81 5.33 +IWO O4 W4 O12 87.25 2.86 +IWO O4 W4 O26 102.46 2.86 +IWO O5 W4 O11 87.25 2.86 +IWO O5 W4 O12 154.81 5.33 +IWO O5 W4 O26 102.46 2.86 +IWO O11 W4 O12 87.25 2.86 +IWO O11 W4 O26 102.46 2.86 +IWO O12 W4 O26 102.46 2.86 +IWO O11 W6 O17 89.68 7.0 +IWO O11 W6 O18 168.94 8.32 +IWO O11 W6 O19 89.68 7.0 +IWO O11 W6 O20 89.68 7.0 +IWO O11 W6 O26 89.68 7.0 +IWO O17 W6 O18 89.68 7.0 +IWO O17 W6 O19 89.68 7.0 +IWO O17 W6 O20 89.68 7.0 +IWO O17 W6 O26 168.94 8.32 +IWO O18 W6 O19 89.68 7.0 +IWO O18 W6 O20 89.68 7.0 +IWO O18 W6 O26 89.68 7.0 +IWO O19 W6 O20 168.32 7.43 +IWO O19 W6 O26 89.68 7.0 +IWO O20 W6 O26 89.68 7.0 +IWO O11 W7 O14 89.68 7.0 +IWO O11 W7 O16 89.68 7.0 +IWO O11 W7 O17 89.68 7.0 +IWO O11 W7 O21 89.68 7.0 +IWO O11 W7 O23 168.94 8.32 +IWO O14 W7 O16 89.68 7.0 +IWO O14 W7 O17 168.94 8.32 +IWO O14 W7 O21 89.68 7.0 +IWO O14 W7 O23 89.68 7.0 +IWO O16 W7 O17 89.68 7.0 +IWO O16 W7 O21 168.32 7.43 +IWO O16 W7 O23 89.68 7.0 +IWO O17 W7 O21 89.68 7.0 +IWO O17 W7 O23 89.68 7.0 +IWO O21 W7 O23 89.68 7.0 +IWO O5 W8 O11 89.68 7.0 +IWO O5 W8 O16 168.94 8.32 +IWO O5 W8 O20 89.68 7.0 +IWO O5 W8 O22 89.68 7.0 +IWO O5 W8 O25 89.68 7.0 +IWO O11 W8 O16 89.68 7.0 +IWO O11 W8 O20 89.68 7.0 +IWO O11 W8 O22 168.94 8.32 +IWO O11 W8 O25 89.68 7.0 +IWO O16 W8 O20 89.68 7.0 +IWO O16 W8 O22 89.68 7.0 +IWO O16 W8 O25 89.68 7.0 +IWO O20 W8 O22 89.68 7.0 +IWO O20 W8 O25 168.32 7.43 +IWO O22 W8 O25 89.68 7.0 +IWO O11 W9 O14 102.46 2.86 +IWO O11 W9 O25 87.25 2.86 +IWO O11 W9 O28 87.25 2.86 +IWO O11 W9 O29 154.81 5.33 +IWO O14 W9 O25 102.46 2.86 +IWO O14 W9 O28 102.46 2.86 +IWO O14 W9 O29 102.46 2.86 +IWO O25 W9 O28 154.81 5.33 +IWO O25 W9 O29 87.25 2.86 +IWO O28 W9 O29 87.25 2.86 diff --git a/i/IWZ.cif b/i/IWZ.cif new file mode 100644 index 000000000..edea5fae3 --- /dev/null +++ b/i/IWZ.cif @@ -0,0 +1,308 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +IWZ IWZ "W10-O37 cluster" NON-POLYMER 37 0 . + +data_comp_IWZ +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +IWZ O11 O11 O O -1 114.191 112.563 139.307 +IWZ O12 O12 O O -1 115.062 113.035 137.250 +IWZ O13 O13 O O -2.00 115.054 114.419 140.417 +IWZ O14 O14 O O -2.00 116.416 114.999 138.154 +IWZ O21 O21 O O -1 118.027 113.249 137.229 +IWZ O22 O22 O O -1 118.987 112.913 139.274 +IWZ O23 O23 O O -2.00 117.881 114.627 140.396 +IWZ O24 O24 O O -2.00 118.986 115.228 138.431 +IWZ O25 O25 O O -2.00 116.580 112.868 139.285 +IWZ O31 O31 O O -1 119.906 117.138 137.101 +IWZ O32 O32 O O -2.00 119.370 118.622 139.084 +IWZ O33 O33 O O -2.00 117.565 117.372 138.076 +IWZ O34 O34 O O -1 120.828 116.713 139.140 +IWZ O51 O51 O O -1 118.122 120.684 139.047 +IWZ O52 O52 O O -1 118.239 119.601 137.039 +IWZ O53 O53 O O -2.00 117.235 118.915 140.275 +IWZ O61 O61 O O -2.00 116.092 119.494 138.316 +IWZ O62 O62 O O -1 113.933 119.284 137.071 +IWZ O63 O63 O O -1 113.912 120.375 139.071 +IWZ O64 O64 O O -2.00 112.986 118.160 139.134 +IWZ O71 O71 O O -1 111.822 116.050 139.219 +IWZ O72 O72 O O -1 112.634 116.610 137.159 +IWZ O73 O73 O O -2.00 113.846 114.856 138.472 +IWZ O74 O74 O O -2.00 114.935 117.178 138.097 +IWZ O81 O81 O O -1 118.915 115.396 142.562 +IWZ O82 O82 O O -2.00 118.829 116.572 140.335 +IWZ O83 O83 O O -2.00 116.438 115.163 142.420 +IWZ O91 O91 O O -2.00 114.996 117.288 142.371 +IWZ O92 O92 O O -2.00 116.321 116.593 140.600 +IWZ O93 O93 O O -1 113.962 115.040 142.606 +IWZ O94 O94 O O -1 116.122 119.512 142.457 +IWZ W1 W1 W W 0.00 115.234 113.850 138.779 +IWZ W10 W10 W W 0.00 116.216 118.108 141.432 +IWZ W2 W2 W W 0.00 117.761 114.035 138.760 +IWZ W3 W3 W W 0.00 119.170 116.944 138.666 +IWZ W5 W5 W W 0.00 117.747 119.041 138.613 +IWZ W6 W6 W W 0.00 114.525 118.805 138.637 +IWZ W7 W7 W W 0.00 113.417 116.527 138.712 +IWZ W8 W8 W W 0.00 117.673 115.967 141.486 +IWZ W9 W9 W W 0.00 115.087 115.778 141.503 +IWZ O101 O101 O O -2.00 117.559 117.478 142.350 +IWZ O102 O102 O O -2.00 113.837 116.213 140.375 +IWZ O103 O103 O O -2.00 115.077 118.761 140.290 +IWZ W11 W11 W W 0.00 116.301 116.490 137.213 +IWZ O111 O111 O O -1 116.205 117.702 135.969 +IWZ O112 O112 O O -1 115.257 115.750 136.035 +IWZ O113 O113 O O -1 117.420 115.904 136.017 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +IWZ O11 W1 SING 1.74 0.03 1.74 0.03 +IWZ O12 W1 SING 1.74 0.03 1.74 0.03 +IWZ O13 W1 SING 1.74 0.03 1.74 0.03 +IWZ O13 W9 SING 1.74 0.03 1.74 0.03 +IWZ O14 W1 SING 1.74 0.03 1.74 0.03 +IWZ O14 W2 SING 1.74 0.03 1.74 0.03 +IWZ O14 W11 SING 1.74 0.03 1.74 0.03 +IWZ O21 W2 SING 1.74 0.03 1.74 0.03 +IWZ O22 W2 SING 1.74 0.03 1.74 0.03 +IWZ O23 W2 SING 1.74 0.03 1.74 0.03 +IWZ O23 W8 SING 1.74 0.03 1.74 0.03 +IWZ O24 W2 SING 1.74 0.03 1.74 0.03 +IWZ O24 W3 SING 1.74 0.03 1.74 0.03 +IWZ O25 W1 SING 1.74 0.03 1.74 0.03 +IWZ O25 W2 SING 1.74 0.03 1.74 0.03 +IWZ O31 W3 SING 1.74 0.03 1.74 0.03 +IWZ O32 W3 SING 1.74 0.03 1.74 0.03 +IWZ O32 W5 SING 1.74 0.03 1.74 0.03 +IWZ O33 W3 SING 1.74 0.03 1.74 0.03 +IWZ O33 W5 SING 1.74 0.03 1.74 0.03 +IWZ O33 W11 SING 1.74 0.03 1.74 0.03 +IWZ O34 W3 SING 1.74 0.03 1.74 0.03 +IWZ O51 W5 SING 1.74 0.03 1.74 0.03 +IWZ O52 W5 SING 1.74 0.03 1.74 0.03 +IWZ O53 W10 SING 1.74 0.03 1.74 0.03 +IWZ O53 W5 SING 1.74 0.03 1.74 0.03 +IWZ O61 W5 SING 1.74 0.03 1.74 0.03 +IWZ O61 W6 SING 1.74 0.03 1.74 0.03 +IWZ O62 W6 SING 1.74 0.03 1.74 0.03 +IWZ O63 W6 SING 1.74 0.03 1.74 0.03 +IWZ O64 W6 SING 1.74 0.03 1.74 0.03 +IWZ O64 W7 SING 1.74 0.03 1.74 0.03 +IWZ O71 W7 SING 1.74 0.03 1.74 0.03 +IWZ O72 W7 SING 1.74 0.03 1.74 0.03 +IWZ O73 W1 SING 1.74 0.03 1.74 0.03 +IWZ O73 W7 SING 1.74 0.03 1.74 0.03 +IWZ O74 W6 SING 1.74 0.03 1.74 0.03 +IWZ O74 W7 SING 1.74 0.03 1.74 0.03 +IWZ O74 W11 SING 1.74 0.03 1.74 0.03 +IWZ O81 W8 SING 1.74 0.03 1.74 0.03 +IWZ O82 W3 SING 1.74 0.03 1.74 0.03 +IWZ O82 W8 SING 1.74 0.03 1.74 0.03 +IWZ O83 W8 SING 1.74 0.03 1.74 0.03 +IWZ O83 W9 SING 1.74 0.03 1.74 0.03 +IWZ O91 W10 SING 1.74 0.03 1.74 0.03 +IWZ O91 W9 SING 1.74 0.03 1.74 0.03 +IWZ O92 W10 SING 1.74 0.03 1.74 0.03 +IWZ O92 W8 SING 1.74 0.03 1.74 0.03 +IWZ O92 W9 SING 1.74 0.03 1.74 0.03 +IWZ O93 W9 SING 1.74 0.03 1.74 0.03 +IWZ O94 W10 SING 1.74 0.03 1.74 0.03 +IWZ W10 O101 SING 1.74 0.03 1.74 0.03 +IWZ W10 O103 SING 1.74 0.03 1.74 0.03 +IWZ W6 O103 SING 1.74 0.03 1.74 0.03 +IWZ W7 O102 SING 1.74 0.03 1.74 0.03 +IWZ W8 O101 SING 1.74 0.03 1.74 0.03 +IWZ W9 O102 SING 1.74 0.03 1.74 0.03 +IWZ W11 O111 SING 1.74 0.03 1.74 0.03 +IWZ W11 O112 SING 1.74 0.03 1.74 0.03 +IWZ W11 O113 SING 1.74 0.03 1.74 0.03 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +IWZ acedrg 311 'dictionary generator' +IWZ 'acedrg_database' 12 'data source' +IWZ rdkit 2019.09.1 'Chemoinformatics tool' +IWZ metalCoord 0.1.63 'metal coordination analysis' +IWZ servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +IWZ O11 W1 O12 89.68 7.0 +IWZ O11 W1 O13 89.68 7.0 +IWZ O11 W1 O14 168.94 8.32 +IWZ O11 W1 O25 89.68 7.0 +IWZ O11 W1 O73 89.68 7.0 +IWZ O12 W1 O13 168.94 8.32 +IWZ O12 W1 O14 89.68 7.0 +IWZ O12 W1 O25 89.68 7.0 +IWZ O12 W1 O73 89.68 7.0 +IWZ O13 W1 O14 89.68 7.0 +IWZ O13 W1 O25 89.68 7.0 +IWZ O13 W1 O73 89.68 7.0 +IWZ O14 W1 O25 89.68 7.0 +IWZ O14 W1 O73 89.68 7.0 +IWZ O25 W1 O73 168.32 7.43 +IWZ O53 W10 O91 168.94 8.32 +IWZ O53 W10 O92 89.68 7.0 +IWZ O53 W10 O94 89.68 7.0 +IWZ O53 W10 O101 89.68 7.0 +IWZ O53 W10 O103 89.68 7.0 +IWZ O91 W10 O92 89.68 7.0 +IWZ O91 W10 O94 89.68 7.0 +IWZ O91 W10 O101 89.68 7.0 +IWZ O91 W10 O103 89.68 7.0 +IWZ O92 W10 O94 168.94 8.32 +IWZ O92 W10 O101 89.68 7.0 +IWZ O92 W10 O103 89.68 7.0 +IWZ O94 W10 O101 89.68 7.0 +IWZ O94 W10 O103 89.68 7.0 +IWZ O101 W10 O103 168.32 7.43 +IWZ O14 W11 O33 89.68 7.0 +IWZ O14 W11 O74 89.68 7.0 +IWZ O14 W11 O111 168.94 8.32 +IWZ O14 W11 O112 89.68 7.0 +IWZ O14 W11 O113 89.68 7.0 +IWZ O33 W11 O74 89.68 7.0 +IWZ O33 W11 O111 89.68 7.0 +IWZ O33 W11 O112 168.94 8.32 +IWZ O33 W11 O113 89.68 7.0 +IWZ O74 W11 O111 89.68 7.0 +IWZ O74 W11 O112 89.68 7.0 +IWZ O74 W11 O113 168.32 7.43 +IWZ O111 W11 O112 89.68 7.0 +IWZ O111 W11 O113 89.68 7.0 +IWZ O112 W11 O113 89.68 7.0 +IWZ O14 W2 O21 89.68 7.0 +IWZ O14 W2 O22 168.94 8.32 +IWZ O14 W2 O23 89.68 7.0 +IWZ O14 W2 O24 89.68 7.0 +IWZ O14 W2 O25 89.68 7.0 +IWZ O21 W2 O22 89.68 7.0 +IWZ O21 W2 O23 168.94 8.32 +IWZ O21 W2 O24 89.68 7.0 +IWZ O21 W2 O25 89.68 7.0 +IWZ O22 W2 O23 89.68 7.0 +IWZ O22 W2 O24 89.68 7.0 +IWZ O22 W2 O25 89.68 7.0 +IWZ O23 W2 O24 89.68 7.0 +IWZ O23 W2 O25 89.68 7.0 +IWZ O24 W2 O25 168.32 7.43 +IWZ O24 W3 O31 89.68 7.0 +IWZ O24 W3 O32 168.94 8.32 +IWZ O24 W3 O33 89.68 7.0 +IWZ O24 W3 O34 89.68 7.0 +IWZ O24 W3 O82 89.68 7.0 +IWZ O31 W3 O32 89.68 7.0 +IWZ O31 W3 O33 89.68 7.0 +IWZ O31 W3 O34 89.68 7.0 +IWZ O31 W3 O82 168.94 8.32 +IWZ O32 W3 O33 89.68 7.0 +IWZ O32 W3 O34 89.68 7.0 +IWZ O32 W3 O82 89.68 7.0 +IWZ O33 W3 O34 168.32 7.43 +IWZ O33 W3 O82 89.68 7.0 +IWZ O34 W3 O82 89.68 7.0 +IWZ O32 W5 O33 89.68 7.0 +IWZ O32 W5 O51 89.68 7.0 +IWZ O32 W5 O52 89.68 7.0 +IWZ O32 W5 O53 89.68 7.0 +IWZ O32 W5 O61 168.94 8.32 +IWZ O33 W5 O51 168.94 8.32 +IWZ O33 W5 O52 89.68 7.0 +IWZ O33 W5 O53 89.68 7.0 +IWZ O33 W5 O61 89.68 7.0 +IWZ O51 W5 O52 89.68 7.0 +IWZ O51 W5 O53 89.68 7.0 +IWZ O51 W5 O61 89.68 7.0 +IWZ O52 W5 O53 168.32 7.43 +IWZ O52 W5 O61 89.68 7.0 +IWZ O53 W5 O61 89.68 7.0 +IWZ O61 W6 O62 89.68 7.0 +IWZ O61 W6 O63 89.68 7.0 +IWZ O61 W6 O64 168.94 8.32 +IWZ O61 W6 O74 89.68 7.0 +IWZ O61 W6 O103 89.68 7.0 +IWZ O62 W6 O63 89.68 7.0 +IWZ O62 W6 O64 89.68 7.0 +IWZ O62 W6 O74 89.68 7.0 +IWZ O62 W6 O103 168.94 8.32 +IWZ O63 W6 O64 89.68 7.0 +IWZ O63 W6 O74 168.32 7.43 +IWZ O63 W6 O103 89.68 7.0 +IWZ O64 W6 O74 89.68 7.0 +IWZ O64 W6 O103 89.68 7.0 +IWZ O74 W6 O103 89.68 7.0 +IWZ O64 W7 O71 89.68 7.0 +IWZ O64 W7 O72 89.68 7.0 +IWZ O64 W7 O73 168.94 8.32 +IWZ O64 W7 O74 89.68 7.0 +IWZ O64 W7 O102 89.68 7.0 +IWZ O71 W7 O72 89.68 7.0 +IWZ O71 W7 O73 89.68 7.0 +IWZ O71 W7 O74 168.94 8.32 +IWZ O71 W7 O102 89.68 7.0 +IWZ O72 W7 O73 89.68 7.0 +IWZ O72 W7 O74 89.68 7.0 +IWZ O72 W7 O102 168.32 7.43 +IWZ O73 W7 O74 89.68 7.0 +IWZ O73 W7 O102 89.68 7.0 +IWZ O74 W7 O102 89.68 7.0 +IWZ O23 W8 O81 89.68 7.0 +IWZ O23 W8 O82 89.68 7.0 +IWZ O23 W8 O83 89.68 7.0 +IWZ O23 W8 O92 89.68 7.0 +IWZ O23 W8 O101 168.94 8.32 +IWZ O81 W8 O82 89.68 7.0 +IWZ O81 W8 O83 89.68 7.0 +IWZ O81 W8 O92 168.94 8.32 +IWZ O81 W8 O101 89.68 7.0 +IWZ O82 W8 O83 168.32 7.43 +IWZ O82 W8 O92 89.68 7.0 +IWZ O82 W8 O101 89.68 7.0 +IWZ O83 W8 O92 89.68 7.0 +IWZ O83 W8 O101 89.68 7.0 +IWZ O92 W8 O101 89.68 7.0 +IWZ O13 W9 O83 89.68 7.0 +IWZ O13 W9 O91 168.94 8.32 +IWZ O13 W9 O92 89.68 7.0 +IWZ O13 W9 O93 89.68 7.0 +IWZ O13 W9 O102 89.68 7.0 +IWZ O83 W9 O91 89.68 7.0 +IWZ O83 W9 O92 89.68 7.0 +IWZ O83 W9 O93 89.68 7.0 +IWZ O83 W9 O102 168.94 8.32 +IWZ O91 W9 O92 89.68 7.0 +IWZ O91 W9 O93 89.68 7.0 +IWZ O91 W9 O102 89.68 7.0 +IWZ O92 W9 O93 168.32 7.43 +IWZ O92 W9 O102 89.68 7.0 +IWZ O93 W9 O102 89.68 7.0 diff --git a/i/IX3.cif b/i/IX3.cif new file mode 100644 index 000000000..4693edb66 --- /dev/null +++ b/i/IX3.cif @@ -0,0 +1,109 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +IX3 IX3 "W3-O10 cluster" NON-POLYMER 10 0 . + +data_comp_IX3 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +IX3 O11 O11 O O -1 113.610 118.161 133.129 +IX3 O12 O12 O O -1 118.988 117.863 133.049 +IX3 O13 O13 O O -1 116.041 113.354 133.129 +IX3 O41 O41 O O -2.00 116.182 116.444 131.053 +IX3 O51 O51 O O -2.00 116.223 118.065 133.225 +IX3 O52 O52 O O -2.00 117.600 115.652 133.223 +IX3 O53 O53 O O -2.00 114.823 115.666 133.265 +IX3 O71 O71 O O -1 113.587 116.661 130.999 +IX3 O72 O72 O O -1 117.665 118.581 130.922 +IX3 O73 O73 O O -1 117.289 114.088 130.962 +IX3 W1 W1 W W 0.00 114.897 117.016 132.328 +IX3 W2 W2 W W 0.00 117.340 117.302 132.289 +IX3 W3 W3 W W 0.00 116.366 115.043 132.321 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +IX3 O11 W1 SING 1.9 0.03 1.9 0.03 +IX3 O12 W2 SING 1.9 0.03 1.9 0.03 +IX3 O13 W3 SING 1.9 0.03 1.9 0.03 +IX3 O41 W1 SING 1.9 0.03 1.9 0.03 +IX3 O41 W2 SING 1.9 0.03 1.9 0.03 +IX3 O41 W3 SING 1.9 0.03 1.9 0.03 +IX3 O51 W1 SING 1.9 0.03 1.9 0.03 +IX3 O51 W2 SING 1.7 0.06 1.7 0.06 +IX3 O52 W2 SING 1.9 0.03 1.9 0.03 +IX3 O52 W3 SING 1.7 0.06 1.7 0.06 +IX3 O53 W1 SING 1.7 0.06 1.7 0.06 +IX3 O53 W3 SING 1.9 0.03 1.9 0.03 +IX3 O71 W1 SING 1.9 0.03 1.9 0.03 +IX3 O72 W2 SING 1.9 0.03 1.9 0.03 +IX3 O73 W3 SING 1.9 0.03 1.9 0.03 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +IX3 acedrg 311 'dictionary generator' +IX3 'acedrg_database' 12 'data source' +IX3 rdkit 2019.09.1 'Chemoinformatics tool' +IX3 metalCoord 0.1.63 'metal coordination analysis' +IX3 servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +IX3 O11 W1 O41 154.81 5.33 +IX3 O11 W1 O51 87.25 2.86 +IX3 O11 W1 O53 102.46 2.86 +IX3 O11 W1 O71 87.25 2.86 +IX3 O41 W1 O51 87.25 2.86 +IX3 O41 W1 O53 102.46 2.86 +IX3 O41 W1 O71 87.25 2.86 +IX3 O51 W1 O53 102.46 2.86 +IX3 O51 W1 O71 154.81 5.33 +IX3 O53 W1 O71 102.46 2.86 +IX3 O12 W2 O41 154.81 5.33 +IX3 O12 W2 O51 102.46 2.86 +IX3 O12 W2 O52 87.25 2.86 +IX3 O12 W2 O72 87.25 2.86 +IX3 O41 W2 O51 102.46 2.86 +IX3 O41 W2 O52 87.25 2.86 +IX3 O41 W2 O72 87.25 2.86 +IX3 O51 W2 O52 102.46 2.86 +IX3 O51 W2 O72 102.46 2.86 +IX3 O52 W2 O72 154.81 5.33 +IX3 O13 W3 O41 154.81 5.33 +IX3 O13 W3 O52 102.46 2.86 +IX3 O13 W3 O53 87.25 2.86 +IX3 O13 W3 O73 87.25 2.86 +IX3 O41 W3 O52 102.46 2.86 +IX3 O41 W3 O53 87.25 2.86 +IX3 O41 W3 O73 87.25 2.86 +IX3 O52 W3 O53 102.46 2.86 +IX3 O52 W3 O73 102.46 2.86 +IX3 O53 W3 O73 154.81 5.33 diff --git a/j/J0K.cif b/j/J0K.cif new file mode 100644 index 000000000..2a9d71165 --- /dev/null +++ b/j/J0K.cif @@ -0,0 +1,514 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +J0K J0K . NON-POLYMER 62 33 . + +data_comp_J0K +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +J0K IR1 IR1 IR IR 3.00 18.739 7.714 11.374 +J0K N1 N1 N NRD6 1 16.961 8.559 10.514 +J0K C2 C2 C CR16 0 15.765 10.125 9.111 +J0K N3 N3 N N32 0 16.057 -1.313 16.117 +J0K C4 C4 C CR16 0 14.769 7.988 9.662 +J0K C5 C5 C CR6 0 15.917 7.718 10.401 +J0K C6 C6 C C 0 16.045 6.403 11.130 +J0K O1 O1 O O 0 15.721 0.013 18.134 +J0K C13 C13 C CR5 0 20.567 7.332 12.485 +J0K C14 C14 C CR5 0 20.882 8.062 11.293 +J0K C21 C21 C CH3 0 21.793 7.627 10.176 +J0K C15 C15 C CR5 -1 20.207 9.317 11.346 +J0K C20 C20 C CH3 0 20.342 10.358 10.268 +J0K C16 C16 C CR5 0 19.456 9.365 12.569 +J0K C19 C19 C CH3 0 18.592 10.483 13.088 +J0K C22 C22 C CH3 0 21.117 5.967 12.798 +J0K C17 C17 C CR5 0 19.686 8.140 13.274 +J0K C18 C18 C CH3 0 19.079 7.848 14.618 +J0K CL1 CL1 CL CL -1 18.832 6.449 9.335 +J0K C1 C1 C CR16 0 16.850 9.739 9.878 +J0K O5 O5 O OH1 0 13.597 9.587 8.245 +J0K C3 C3 C CR6 0 14.680 9.221 8.997 +J0K S1 S1 S S3 0 15.259 -0.097 16.789 +J0K C10 C10 C CR6 0 15.700 1.404 15.961 +J0K O2 O2 O O 0 13.873 -0.338 16.556 +J0K C11 C11 C CR16 0 14.734 2.366 15.701 +J0K C12 C12 C CR16 0 15.093 3.535 15.058 +J0K C9 C9 C CR16 0 17.017 1.624 15.586 +J0K C8 C8 C CR16 0 17.357 2.801 14.946 +J0K C23 C23 C CH2 0 17.432 5.031 12.604 +J0K C24 C24 C CH2 0 16.775 5.077 13.975 +J0K C7 C7 C CR6 0 16.402 3.771 14.649 +J0K N2 N2 N N -1 17.175 6.244 11.829 +J0K O3 O3 O O 0 15.137 5.563 11.061 +J0K H1 H1 H H 0 15.732 10.959 8.677 +J0K H2 H2 H H 0 16.912 -1.255 16.186 +J0K H3 H3 H H 0 15.751 -1.538 15.346 +J0K H4 H4 H H 0 14.062 7.363 9.605 +J0K H5 H5 H H 0 21.392 7.837 9.318 +J0K H6 H6 H H 0 21.947 6.670 10.218 +J0K H7 H7 H H 0 22.644 8.090 10.253 +J0K H8 H8 H H 0 19.769 11.117 10.461 +J0K H9 H9 H H 0 20.081 9.981 9.412 +J0K H10 H10 H H 0 21.263 10.661 10.219 +J0K H11 H11 H H 0 17.705 10.145 13.295 +J0K H12 H12 H H 0 18.513 11.183 12.423 +J0K H13 H13 H H 0 18.989 10.854 13.893 +J0K H14 H14 H H 0 20.900 5.718 13.710 +J0K H15 H15 H H 0 22.083 5.972 12.697 +J0K H16 H16 H H 0 20.734 5.315 12.189 +J0K H17 H17 H H 0 19.421 8.475 15.275 +J0K H18 H18 H H 0 19.303 6.947 14.897 +J0K H19 H19 H H 0 18.112 7.927 14.567 +J0K H20 H20 H H 0 17.564 10.345 9.951 +J0K H21 H21 H H 0 12.982 8.985 8.225 +J0K H22 H22 H H 0 13.844 2.223 15.954 +J0K H23 H23 H H 0 14.429 4.182 14.882 +J0K H24 H24 H H 0 17.671 0.977 15.763 +J0K H25 H25 H H 0 18.255 2.941 14.690 +J0K H26 H26 H H 0 17.101 4.249 12.111 +J0K H27 H27 H H 0 18.396 4.918 12.714 +J0K H28 H28 H H 0 15.971 5.632 13.904 +J0K H29 H29 H H 0 17.380 5.548 14.574 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J0K N1 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +J0K C2 C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +J0K N3 N(SC[6a]OO)(H)2 +J0K C4 C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +J0K C5 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CNO){1|C<3>,1|H<1>,1|O<2>} +J0K C6 C(C[6a]C[6a]N[6a])(NC)(O) +J0K O1 O(SC[6a]NO) +J0K C13 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +J0K C14 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +J0K C21 C(C[5a]C[5a]2)(H)3 +J0K C15 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +J0K C20 C(C[5a]C[5a]2)(H)3 +J0K C16 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +J0K C19 C(C[5a]C[5a]2)(H)3 +J0K C22 C(C[5a]C[5a]2)(H)3 +J0K C17 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +J0K C18 C(C[5a]C[5a]2)(H)3 +J0K CL1 Cl +J0K C1 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|O<2>,2|C<3>} +J0K O5 O(C[6a]C[6a]2)(H) +J0K C3 C[6a](C[6a]C[6a]H)2(OH){1|C<3>,1|H<1>,1|N<2>} +J0K S1 S(C[6a]C[6a]2)(NHH)(O)2 +J0K C10 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +J0K O2 O(SC[6a]NO) +J0K C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +J0K C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +J0K C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +J0K C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +J0K C23 C(CC[6a]HH)(NC)(H)2 +J0K C24 C(C[6a]C[6a]2)(CHHN)(H)2 +J0K C7 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +J0K N2 N(CC[6a]O)(CCHH) +J0K O3 O(CC[6a]N) +J0K H1 H(C[6a]C[6a]2) +J0K H2 H(NHS) +J0K H3 H(NHS) +J0K H4 H(C[6a]C[6a]2) +J0K H5 H(CC[5a]HH) +J0K H6 H(CC[5a]HH) +J0K H7 H(CC[5a]HH) +J0K H8 H(CC[5a]HH) +J0K H9 H(CC[5a]HH) +J0K H10 H(CC[5a]HH) +J0K H11 H(CC[5a]HH) +J0K H12 H(CC[5a]HH) +J0K H13 H(CC[5a]HH) +J0K H14 H(CC[5a]HH) +J0K H15 H(CC[5a]HH) +J0K H16 H(CC[5a]HH) +J0K H17 H(CC[5a]HH) +J0K H18 H(CC[5a]HH) +J0K H19 H(CC[5a]HH) +J0K H20 H(C[6a]C[6a]N[6a]) +J0K H21 H(OC[6a]) +J0K H22 H(C[6a]C[6a]2) +J0K H23 H(C[6a]C[6a]2) +J0K H24 H(C[6a]C[6a]2) +J0K H25 H(C[6a]C[6a]2) +J0K H26 H(CCHN) +J0K H27 H(CCHN) +J0K H28 H(CC[6a]CH) +J0K H29 H(CC[6a]CH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +J0K N1 IR1 SINGLE n 2.1 0.03 2.1 0.03 +J0K C13 IR1 SINGLE n 2.17 0.02 2.17 0.02 +J0K C14 IR1 SINGLE n 2.17 0.02 2.17 0.02 +J0K C15 IR1 SINGLE n 2.17 0.02 2.17 0.02 +J0K C16 IR1 SINGLE n 2.16 0.01 2.16 0.01 +J0K C17 IR1 SINGLE n 2.17 0.02 2.17 0.02 +J0K IR1 N2 SINGLE n 2.11 0.03 2.11 0.03 +J0K IR1 CL1 SINGLE n 2.4 0.02 2.4 0.02 +J0K N1 C5 DOUBLE y 1.344 0.0108 1.344 0.0108 +J0K N1 C1 SINGLE y 1.342 0.0100 1.342 0.0100 +J0K C2 C1 DOUBLE y 1.385 0.0122 1.385 0.0122 +J0K C2 C3 SINGLE y 1.421 0.0100 1.421 0.0100 +J0K N3 S1 SINGLE n 1.602 0.0108 1.602 0.0108 +J0K C4 C5 SINGLE y 1.387 0.0105 1.387 0.0105 +J0K C4 C3 DOUBLE y 1.405 0.0100 1.405 0.0100 +J0K C5 C6 SINGLE n 1.507 0.0100 1.507 0.0100 +J0K C6 N2 SINGLE n 1.331 0.0100 1.331 0.0100 +J0K C6 O3 DOUBLE n 1.230 0.0150 1.230 0.0150 +J0K O1 S1 DOUBLE n 1.426 0.0100 1.426 0.0100 +J0K C13 C14 DOUBLE y 1.404 0.0200 1.404 0.0200 +J0K C13 C22 SINGLE n 1.500 0.0100 1.500 0.0100 +J0K C13 C17 SINGLE y 1.404 0.0200 1.404 0.0200 +J0K C14 C21 SINGLE n 1.500 0.0100 1.500 0.0100 +J0K C14 C15 SINGLE y 1.404 0.0200 1.404 0.0200 +J0K C15 C20 SINGLE n 1.500 0.0100 1.500 0.0100 +J0K C15 C16 SINGLE y 1.404 0.0200 1.404 0.0200 +J0K C16 C19 SINGLE n 1.500 0.0100 1.500 0.0100 +J0K C16 C17 DOUBLE y 1.404 0.0200 1.404 0.0200 +J0K C17 C18 SINGLE n 1.500 0.0100 1.500 0.0100 +J0K O5 C3 SINGLE n 1.365 0.0127 1.365 0.0127 +J0K S1 C10 SINGLE n 1.767 0.0100 1.767 0.0100 +J0K S1 O2 DOUBLE n 1.426 0.0100 1.426 0.0100 +J0K C10 C11 DOUBLE y 1.387 0.0100 1.387 0.0100 +J0K C10 C9 SINGLE y 1.387 0.0100 1.387 0.0100 +J0K C11 C12 SINGLE y 1.382 0.0100 1.382 0.0100 +J0K C12 C7 DOUBLE y 1.390 0.0116 1.390 0.0116 +J0K C9 C8 DOUBLE y 1.382 0.0100 1.382 0.0100 +J0K C8 C7 SINGLE y 1.390 0.0116 1.390 0.0116 +J0K C23 C24 SINGLE n 1.514 0.0117 1.514 0.0117 +J0K C23 N2 SINGLE n 1.454 0.0100 1.454 0.0100 +J0K C24 C7 SINGLE n 1.510 0.0117 1.510 0.0117 +J0K C2 H1 SINGLE n 1.085 0.0150 0.941 0.0125 +J0K N3 H2 SINGLE n 1.018 0.0520 0.860 0.0200 +J0K N3 H3 SINGLE n 1.018 0.0520 0.860 0.0200 +J0K C4 H4 SINGLE n 1.085 0.0150 0.945 0.0100 +J0K C21 H5 SINGLE n 1.092 0.0100 0.971 0.0135 +J0K C21 H6 SINGLE n 1.092 0.0100 0.971 0.0135 +J0K C21 H7 SINGLE n 1.092 0.0100 0.971 0.0135 +J0K C20 H8 SINGLE n 1.092 0.0100 0.971 0.0135 +J0K C20 H9 SINGLE n 1.092 0.0100 0.971 0.0135 +J0K C20 H10 SINGLE n 1.092 0.0100 0.971 0.0135 +J0K C19 H11 SINGLE n 1.092 0.0100 0.971 0.0135 +J0K C19 H12 SINGLE n 1.092 0.0100 0.971 0.0135 +J0K C19 H13 SINGLE n 1.092 0.0100 0.971 0.0135 +J0K C22 H14 SINGLE n 1.092 0.0100 0.971 0.0135 +J0K C22 H15 SINGLE n 1.092 0.0100 0.971 0.0135 +J0K C22 H16 SINGLE n 1.092 0.0100 0.971 0.0135 +J0K C18 H17 SINGLE n 1.092 0.0100 0.971 0.0135 +J0K C18 H18 SINGLE n 1.092 0.0100 0.971 0.0135 +J0K C18 H19 SINGLE n 1.092 0.0100 0.971 0.0135 +J0K C1 H20 SINGLE n 1.085 0.0150 0.947 0.0177 +J0K O5 H21 SINGLE n 0.966 0.0059 0.858 0.0200 +J0K C11 H22 SINGLE n 1.085 0.0150 0.937 0.0168 +J0K C12 H23 SINGLE n 1.085 0.0150 0.944 0.0143 +J0K C9 H24 SINGLE n 1.085 0.0150 0.937 0.0168 +J0K C8 H25 SINGLE n 1.085 0.0150 0.944 0.0143 +J0K C23 H26 SINGLE n 1.092 0.0100 0.981 0.0147 +J0K C23 H27 SINGLE n 1.092 0.0100 0.981 0.0147 +J0K C24 H28 SINGLE n 1.092 0.0100 0.979 0.0168 +J0K C24 H29 SINGLE n 1.092 0.0100 0.979 0.0168 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +J0K IR1 N1 C5 121.8715 5.0 +J0K IR1 N1 C1 121.8715 5.0 +J0K IR1 N2 C6 118.8850 5.0 +J0K IR1 N2 C23 118.8850 5.0 +J0K C5 N1 C1 116.257 1.50 +J0K C1 C2 C3 118.225 1.50 +J0K C1 C2 H1 121.911 1.50 +J0K C3 C2 H1 119.864 2.21 +J0K S1 N3 H2 113.417 3.00 +J0K S1 N3 H3 113.417 3.00 +J0K H2 N3 H3 116.246 3.00 +J0K C5 C4 C3 118.186 1.50 +J0K C5 C4 H4 121.167 1.50 +J0K C3 C4 H4 120.647 1.50 +J0K N1 C5 C4 123.806 1.50 +J0K N1 C5 C6 116.870 1.50 +J0K C4 C5 C6 119.324 1.50 +J0K C5 C6 N2 115.399 1.50 +J0K C5 C6 O3 120.323 1.50 +J0K N2 C6 O3 124.277 1.50 +J0K C14 C13 C22 126.000 3.00 +J0K C14 C13 C17 108.000 1.50 +J0K C22 C13 C17 126.000 3.00 +J0K C13 C14 C21 126.000 3.00 +J0K C13 C14 C15 108.000 1.50 +J0K C21 C14 C15 126.000 3.00 +J0K C14 C21 H5 109.590 1.50 +J0K C14 C21 H6 109.590 1.50 +J0K C14 C21 H7 109.590 1.50 +J0K H5 C21 H6 109.322 1.87 +J0K H5 C21 H7 109.322 1.87 +J0K H6 C21 H7 109.322 1.87 +J0K C14 C15 C20 126.000 3.00 +J0K C14 C15 C16 108.000 1.50 +J0K C20 C15 C16 126.000 3.00 +J0K C15 C20 H8 109.590 1.50 +J0K C15 C20 H9 109.590 1.50 +J0K C15 C20 H10 109.590 1.50 +J0K H8 C20 H9 109.322 1.87 +J0K H8 C20 H10 109.322 1.87 +J0K H9 C20 H10 109.322 1.87 +J0K C15 C16 C19 126.000 3.00 +J0K C15 C16 C17 108.000 1.50 +J0K C19 C16 C17 126.000 3.00 +J0K C16 C19 H11 109.590 1.50 +J0K C16 C19 H12 109.590 1.50 +J0K C16 C19 H13 109.590 1.50 +J0K H11 C19 H12 109.322 1.87 +J0K H11 C19 H13 109.322 1.87 +J0K H12 C19 H13 109.322 1.87 +J0K C13 C22 H14 109.590 1.50 +J0K C13 C22 H15 109.590 1.50 +J0K C13 C22 H16 109.590 1.50 +J0K H14 C22 H15 109.322 1.87 +J0K H14 C22 H16 109.322 1.87 +J0K H15 C22 H16 109.322 1.87 +J0K C13 C17 C16 108.000 1.50 +J0K C13 C17 C18 126.000 3.00 +J0K C16 C17 C18 126.000 3.00 +J0K C17 C18 H17 109.590 1.50 +J0K C17 C18 H18 109.590 1.50 +J0K C17 C18 H19 109.590 1.50 +J0K H17 C18 H18 109.322 1.87 +J0K H17 C18 H19 109.322 1.87 +J0K H18 C18 H19 109.322 1.87 +J0K N1 C1 C2 123.913 1.50 +J0K N1 C1 H20 117.931 1.50 +J0K C2 C1 H20 118.155 1.50 +J0K C3 O5 H21 109.970 3.00 +J0K C2 C3 C4 119.613 1.50 +J0K C2 C3 O5 119.987 3.00 +J0K C4 C3 O5 120.400 3.00 +J0K N3 S1 O1 107.150 1.50 +J0K N3 S1 C10 108.409 1.50 +J0K N3 S1 O2 107.150 1.50 +J0K O1 S1 C10 107.403 1.50 +J0K O1 S1 O2 119.006 1.50 +J0K C10 S1 O2 107.403 1.50 +J0K S1 C10 C11 119.751 1.50 +J0K S1 C10 C9 119.751 1.50 +J0K C11 C10 C9 120.498 1.50 +J0K C10 C11 C12 119.420 1.50 +J0K C10 C11 H22 120.231 1.50 +J0K C12 C11 H22 120.348 1.50 +J0K C11 C12 C7 121.323 1.50 +J0K C11 C12 H23 119.265 1.50 +J0K C7 C12 H23 119.412 1.50 +J0K C10 C9 C8 119.420 1.50 +J0K C10 C9 H24 120.231 1.50 +J0K C8 C9 H24 120.348 1.50 +J0K C9 C8 C7 121.323 1.50 +J0K C9 C8 H25 119.265 1.50 +J0K C7 C8 H25 119.412 1.50 +J0K C24 C23 N2 110.495 1.95 +J0K C24 C23 H26 109.615 1.50 +J0K C24 C23 H27 109.615 1.50 +J0K N2 C23 H26 109.418 1.50 +J0K N2 C23 H27 109.418 1.50 +J0K H26 C23 H27 107.988 1.50 +J0K C23 C24 C7 112.948 3.00 +J0K C23 C24 H28 108.769 1.50 +J0K C23 C24 H29 108.769 1.50 +J0K C7 C24 H28 109.203 1.50 +J0K C7 C24 H29 109.203 1.50 +J0K H28 C24 H29 107.848 1.76 +J0K C12 C7 C8 118.016 1.50 +J0K C12 C7 C24 120.992 1.98 +J0K C8 C7 C24 120.992 1.98 +J0K C6 N2 C23 122.230 3.00 +J0K N1 IR1 CL1 86.02 2.72 +J0K N1 IR1 N2 77.8 4.41 +J0K N1 IR1 C13 158.59 7.2 +J0K N1 IR1 C14 127.74 13.36 +J0K N1 IR1 C15 102.09 5.66 +J0K N1 IR1 C16 106.86 8.01 +J0K N1 IR1 C17 138.99 13.72 +J0K CL1 IR1 N2 86.18 2.57 +J0K CL1 IR1 C13 101.7 8.77 +J0K CL1 IR1 C14 96.45 4.93 +J0K CL1 IR1 C15 123.15 12.94 +J0K CL1 IR1 C16 153.81 6.49 +J0K CL1 IR1 C17 134.66 13.73 +J0K N2 IR1 C13 117.65 11.26 +J0K N2 IR1 C14 153.03 11.54 +J0K N2 IR1 C15 150.0 12.73 +J0K N2 IR1 C16 114.48 10.7 +J0K N2 IR1 C17 99.96 3.75 +J0K C13 IR1 C14 38.76 0.6 +J0K C13 IR1 C15 64.78 0.68 +J0K C13 IR1 C16 65.06 0.7 +J0K C13 IR1 C17 38.58 0.72 +J0K C14 IR1 C15 38.45 0.63 +J0K C14 IR1 C16 64.94 0.79 +J0K C14 IR1 C17 64.7 0.65 +J0K C15 IR1 C16 38.93 0.58 +J0K C15 IR1 C17 64.85 0.76 +J0K C16 IR1 C17 38.88 0.55 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +J0K const_0 C2 C1 N1 C5 0.000 0.0 1 +J0K const_1 C6 C5 N1 C1 180.000 0.0 1 +J0K sp2_sp3_1 C14 C15 C20 H8 150.000 20.0 6 +J0K const_2 C20 C15 C16 C19 0.000 0.0 1 +J0K sp2_sp3_2 C15 C16 C19 H11 150.000 20.0 6 +J0K const_3 C19 C16 C17 C18 0.000 0.0 1 +J0K sp2_sp3_3 C13 C17 C18 H17 150.000 20.0 6 +J0K sp2_sp2_1 C2 C3 O5 H21 180.000 5.0 2 +J0K const_4 N1 C1 C2 C3 0.000 0.0 1 +J0K const_5 C1 C2 C3 O5 180.000 0.0 1 +J0K sp2_sp3_4 C11 C10 S1 N3 30.000 20.0 6 +J0K const_6 S1 C10 C11 C12 180.000 0.0 1 +J0K const_7 S1 C10 C9 C8 180.000 0.0 1 +J0K const_8 C10 C11 C12 C7 0.000 0.0 1 +J0K const_9 C11 C12 C7 C24 180.000 0.0 1 +J0K const_10 C7 C8 C9 C10 0.000 0.0 1 +J0K const_11 C24 C7 C8 C9 180.000 0.0 1 +J0K sp3_sp3_1 N2 C23 C24 C7 180.000 10.0 3 +J0K sp2_sp3_5 C6 N2 C23 C24 120.000 20.0 6 +J0K sp2_sp3_6 C12 C7 C24 C23 -90.000 20.0 6 +J0K sp3_sp3_2 H2 N3 S1 O1 -60.000 10.0 3 +J0K const_12 O5 C3 C4 C5 180.000 0.0 1 +J0K const_13 C3 C4 C5 C6 180.000 0.0 1 +J0K sp2_sp2_2 N1 C5 C6 N2 0.000 5.0 2 +J0K sp2_sp2_3 O3 C6 N2 C23 0.000 5.0 2 +J0K sp2_sp3_7 C14 C13 C22 H14 150.000 20.0 6 +J0K const_14 C22 C13 C17 C18 0.000 0.0 1 +J0K const_15 C22 C13 C14 C21 0.000 0.0 1 +J0K const_16 C21 C14 C15 C20 0.000 0.0 1 +J0K sp2_sp3_8 C13 C14 C21 H5 150.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +J0K chir_1 S1 O1 O2 N3 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +J0K plan-5 IR1 0.060 +J0K plan-5 N1 0.060 +J0K plan-5 C5 0.060 +J0K plan-5 C1 0.060 +J0K plan-6 IR1 0.060 +J0K plan-6 N2 0.060 +J0K plan-6 C6 0.060 +J0K plan-6 C23 0.060 +J0K plan-1 C1 0.020 +J0K plan-1 C2 0.020 +J0K plan-1 C3 0.020 +J0K plan-1 C4 0.020 +J0K plan-1 C5 0.020 +J0K plan-1 C6 0.020 +J0K plan-1 H1 0.020 +J0K plan-1 H20 0.020 +J0K plan-1 H4 0.020 +J0K plan-1 N1 0.020 +J0K plan-1 O5 0.020 +J0K plan-2 C13 0.020 +J0K plan-2 C14 0.020 +J0K plan-2 C15 0.020 +J0K plan-2 C16 0.020 +J0K plan-2 C17 0.020 +J0K plan-2 C18 0.020 +J0K plan-2 C19 0.020 +J0K plan-2 C20 0.020 +J0K plan-2 C21 0.020 +J0K plan-2 C22 0.020 +J0K plan-3 C10 0.020 +J0K plan-3 C11 0.020 +J0K plan-3 C12 0.020 +J0K plan-3 C24 0.020 +J0K plan-3 C7 0.020 +J0K plan-3 C8 0.020 +J0K plan-3 C9 0.020 +J0K plan-3 H22 0.020 +J0K plan-3 H23 0.020 +J0K plan-3 H24 0.020 +J0K plan-3 H25 0.020 +J0K plan-3 S1 0.020 +J0K plan-4 C5 0.020 +J0K plan-4 C6 0.020 +J0K plan-4 N2 0.020 +J0K plan-4 O3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +J0K ring-1 N1 YES +J0K ring-1 C2 YES +J0K ring-1 C4 YES +J0K ring-1 C5 YES +J0K ring-1 C1 YES +J0K ring-1 C3 YES +J0K ring-2 C13 YES +J0K ring-2 C14 YES +J0K ring-2 C15 YES +J0K ring-2 C16 YES +J0K ring-2 C17 YES +J0K ring-3 C10 YES +J0K ring-3 C11 YES +J0K ring-3 C12 YES +J0K ring-3 C9 YES +J0K ring-3 C8 YES +J0K ring-3 C7 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J0K acedrg 311 'dictionary generator' +J0K 'acedrg_database' 12 'data source' +J0K rdkit 2019.09.1 'Chemoinformatics tool' +J0K servalcat 0.4.93 'optimization tool' +J0K metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/J0N.cif b/j/J0N.cif new file mode 100644 index 000000000..c0eec9184 --- /dev/null +++ b/j/J0N.cif @@ -0,0 +1,509 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +J0N J0N . NON-POLYMER 61 32 . + +data_comp_J0N +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +J0N IR1 IR1 IR IR 3.00 18.336 7.796 11.640 +J0N C1 C1 C CR16 0 16.393 10.116 10.752 +J0N C3 C3 C CR16 0 14.045 9.976 10.593 +J0N C4 C4 C CR16 0 14.129 8.714 11.143 +J0N C11 C11 C CR16 0 14.704 2.389 15.892 +J0N C2 C2 C CR16 0 15.196 10.690 10.396 +J0N N1 N1 N NRD6 1 16.513 8.893 11.288 +J0N C5 C5 C CR6 0 15.376 8.216 11.476 +J0N C10 C10 C CR6 0 15.624 1.383 16.155 +J0N C9 C9 C CR16 0 16.965 1.573 15.857 +J0N C8 C8 C CR16 0 17.375 2.763 15.287 +J0N C7 C7 C CR6 0 16.472 3.781 15.000 +J0N C6 C6 C C 0 15.506 6.839 12.077 +J0N O1 O1 O O 0 15.487 -0.102 18.261 +J0N C13 C13 C CR5 0 20.280 7.188 12.385 +J0N C14 C14 C CR5 0 20.448 7.866 11.139 +J0N C21 C21 C CH3 0 21.058 7.287 9.890 +J0N C15 C15 C CR5 -1 19.953 9.198 11.282 +J0N C20 C20 C CH3 0 19.989 10.211 10.170 +J0N C16 C16 C CR5 0 19.473 9.346 12.624 +J0N C19 C19 C CH3 0 18.873 10.564 13.274 +J0N C22 C22 C CH3 0 20.720 5.767 12.616 +J0N C17 C17 C CR5 0 19.679 8.107 13.306 +J0N C18 C18 C CH3 0 19.314 7.891 14.750 +J0N CL1 CL1 CL CL -1 17.795 6.802 9.511 +J0N S1 S1 S S3 0 15.096 -0.138 16.890 +J0N O2 O2 O O 0 13.719 -0.325 16.572 +J0N C12 C12 C CR16 0 15.134 3.572 15.321 +J0N C23 C23 C CH2 0 17.046 5.119 12.877 +J0N C24 C24 C CH2 0 16.939 5.085 14.392 +J0N N3 N3 N N32 0 15.895 -1.347 16.207 +J0N N2 N2 N N -1 16.759 6.447 12.339 +J0N O3 O3 O O 0 14.496 6.155 12.290 +J0N H1 H1 H H 0 17.174 10.614 10.619 +J0N H2 H2 H H 0 13.208 10.341 10.357 +J0N H3 H3 H H 0 13.358 8.210 11.285 +J0N H4 H4 H H 0 13.798 2.267 16.095 +J0N H5 H5 H H 0 15.170 11.555 10.022 +J0N H6 H6 H H 0 17.588 0.896 16.036 +J0N H7 H7 H H 0 18.289 2.884 15.083 +J0N H8 H8 H H 0 20.648 7.678 9.103 +J0N H9 H9 H H 0 20.918 6.327 9.861 +J0N H10 H10 H H 0 22.012 7.471 9.880 +J0N H11 H11 H H 0 19.550 11.030 10.447 +J0N H12 H12 H H 0 19.529 9.859 9.391 +J0N H13 H13 H H 0 20.911 10.407 9.937 +J0N H14 H14 H H 0 18.036 10.330 13.706 +J0N H15 H15 H H 0 18.700 11.248 12.609 +J0N H16 H16 H H 0 19.490 10.914 13.938 +J0N H17 H17 H H 0 20.551 5.507 13.534 +J0N H18 H18 H H 0 21.671 5.687 12.436 +J0N H19 H19 H H 0 20.232 5.175 12.021 +J0N H20 H20 H H 0 19.764 8.549 15.305 +J0N H21 H21 H H 0 19.581 7.004 15.035 +J0N H22 H22 H H 0 18.353 7.982 14.860 +J0N H23 H23 H H 0 14.504 4.252 15.141 +J0N H24 H24 H H 0 16.423 4.466 12.492 +J0N H25 H25 H H 0 17.947 4.851 12.610 +J0N H26 H26 H H 0 17.819 5.298 14.760 +J0N H27 H27 H H 0 16.332 5.801 14.675 +J0N H28 H28 H H 0 16.745 -1.324 16.329 +J0N H29 H29 H H 0 15.630 -1.524 15.408 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J0N C1 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +J0N C3 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +J0N C4 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +J0N C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +J0N C2 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +J0N N1 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +J0N C5 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CNO){1|C<3>,2|H<1>} +J0N C10 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +J0N C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +J0N C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +J0N C7 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +J0N C6 C(C[6a]C[6a]N[6a])(NC)(O) +J0N O1 O(SC[6a]NO) +J0N C13 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +J0N C14 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +J0N C21 C(C[5a]C[5a]2)(H)3 +J0N C15 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +J0N C20 C(C[5a]C[5a]2)(H)3 +J0N C16 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +J0N C19 C(C[5a]C[5a]2)(H)3 +J0N C22 C(C[5a]C[5a]2)(H)3 +J0N C17 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +J0N C18 C(C[5a]C[5a]2)(H)3 +J0N CL1 Cl +J0N S1 S(C[6a]C[6a]2)(NHH)(O)2 +J0N O2 O(SC[6a]NO) +J0N C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +J0N C23 C(CC[6a]HH)(NC)(H)2 +J0N C24 C(C[6a]C[6a]2)(CHHN)(H)2 +J0N N3 N(SC[6a]OO)(H)2 +J0N N2 N(CC[6a]O)(CCHH) +J0N O3 O(CC[6a]N) +J0N H1 H(C[6a]C[6a]N[6a]) +J0N H2 H(C[6a]C[6a]2) +J0N H3 H(C[6a]C[6a]2) +J0N H4 H(C[6a]C[6a]2) +J0N H5 H(C[6a]C[6a]2) +J0N H6 H(C[6a]C[6a]2) +J0N H7 H(C[6a]C[6a]2) +J0N H8 H(CC[5a]HH) +J0N H9 H(CC[5a]HH) +J0N H10 H(CC[5a]HH) +J0N H11 H(CC[5a]HH) +J0N H12 H(CC[5a]HH) +J0N H13 H(CC[5a]HH) +J0N H14 H(CC[5a]HH) +J0N H15 H(CC[5a]HH) +J0N H16 H(CC[5a]HH) +J0N H17 H(CC[5a]HH) +J0N H18 H(CC[5a]HH) +J0N H19 H(CC[5a]HH) +J0N H20 H(CC[5a]HH) +J0N H21 H(CC[5a]HH) +J0N H22 H(CC[5a]HH) +J0N H23 H(C[6a]C[6a]2) +J0N H24 H(CCHN) +J0N H25 H(CCHN) +J0N H26 H(CC[6a]CH) +J0N H27 H(CC[6a]CH) +J0N H28 H(NHS) +J0N H29 H(NHS) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +J0N N1 IR1 SINGLE n 2.11 0.03 2.11 0.03 +J0N C13 IR1 SINGLE n 2.17 0.02 2.17 0.02 +J0N C14 IR1 SINGLE n 2.17 0.02 2.17 0.02 +J0N C15 IR1 SINGLE n 2.17 0.02 2.17 0.02 +J0N C16 IR1 SINGLE n 2.16 0.02 2.16 0.02 +J0N C17 IR1 SINGLE n 2.16 0.02 2.16 0.02 +J0N IR1 N2 SINGLE n 2.11 0.03 2.11 0.03 +J0N IR1 CL1 SINGLE n 2.41 0.02 2.41 0.02 +J0N C1 C2 DOUBLE y 1.376 0.0147 1.376 0.0147 +J0N C1 N1 SINGLE y 1.338 0.0108 1.338 0.0108 +J0N C3 C4 DOUBLE y 1.380 0.0102 1.380 0.0102 +J0N C3 C2 SINGLE y 1.373 0.0140 1.373 0.0140 +J0N C4 C5 SINGLE y 1.380 0.0100 1.380 0.0100 +J0N C11 C10 DOUBLE y 1.387 0.0100 1.387 0.0100 +J0N C11 C12 SINGLE y 1.382 0.0100 1.382 0.0100 +J0N N1 C5 DOUBLE y 1.337 0.0100 1.337 0.0100 +J0N C5 C6 SINGLE n 1.507 0.0100 1.507 0.0100 +J0N C10 C9 SINGLE y 1.387 0.0100 1.387 0.0100 +J0N C10 S1 SINGLE n 1.767 0.0100 1.767 0.0100 +J0N C9 C8 DOUBLE y 1.382 0.0100 1.382 0.0100 +J0N C8 C7 SINGLE y 1.390 0.0116 1.390 0.0116 +J0N C7 C12 DOUBLE y 1.390 0.0116 1.390 0.0116 +J0N C7 C24 SINGLE n 1.510 0.0117 1.510 0.0117 +J0N C6 N2 SINGLE n 1.331 0.0100 1.331 0.0100 +J0N C6 O3 DOUBLE n 1.230 0.0150 1.230 0.0150 +J0N O1 S1 DOUBLE n 1.426 0.0100 1.426 0.0100 +J0N C13 C14 DOUBLE y 1.404 0.0200 1.404 0.0200 +J0N C13 C22 SINGLE n 1.500 0.0100 1.500 0.0100 +J0N C13 C17 SINGLE y 1.404 0.0200 1.404 0.0200 +J0N C14 C21 SINGLE n 1.500 0.0100 1.500 0.0100 +J0N C14 C15 SINGLE y 1.404 0.0200 1.404 0.0200 +J0N C15 C20 SINGLE n 1.500 0.0100 1.500 0.0100 +J0N C15 C16 SINGLE y 1.404 0.0200 1.404 0.0200 +J0N C16 C19 SINGLE n 1.500 0.0100 1.500 0.0100 +J0N C16 C17 DOUBLE y 1.404 0.0200 1.404 0.0200 +J0N C17 C18 SINGLE n 1.500 0.0100 1.500 0.0100 +J0N S1 O2 DOUBLE n 1.426 0.0100 1.426 0.0100 +J0N S1 N3 SINGLE n 1.602 0.0108 1.602 0.0108 +J0N C23 C24 SINGLE n 1.514 0.0117 1.514 0.0117 +J0N C23 N2 SINGLE n 1.454 0.0100 1.454 0.0100 +J0N C1 H1 SINGLE n 1.085 0.0150 0.944 0.0200 +J0N C3 H2 SINGLE n 1.085 0.0150 0.943 0.0195 +J0N C4 H3 SINGLE n 1.085 0.0150 0.933 0.0200 +J0N C11 H4 SINGLE n 1.085 0.0150 0.937 0.0168 +J0N C2 H5 SINGLE n 1.085 0.0150 0.943 0.0187 +J0N C9 H6 SINGLE n 1.085 0.0150 0.937 0.0168 +J0N C8 H7 SINGLE n 1.085 0.0150 0.944 0.0143 +J0N C21 H8 SINGLE n 1.092 0.0100 0.971 0.0135 +J0N C21 H9 SINGLE n 1.092 0.0100 0.971 0.0135 +J0N C21 H10 SINGLE n 1.092 0.0100 0.971 0.0135 +J0N C20 H11 SINGLE n 1.092 0.0100 0.971 0.0135 +J0N C20 H12 SINGLE n 1.092 0.0100 0.971 0.0135 +J0N C20 H13 SINGLE n 1.092 0.0100 0.971 0.0135 +J0N C19 H14 SINGLE n 1.092 0.0100 0.971 0.0135 +J0N C19 H15 SINGLE n 1.092 0.0100 0.971 0.0135 +J0N C19 H16 SINGLE n 1.092 0.0100 0.971 0.0135 +J0N C22 H17 SINGLE n 1.092 0.0100 0.971 0.0135 +J0N C22 H18 SINGLE n 1.092 0.0100 0.971 0.0135 +J0N C22 H19 SINGLE n 1.092 0.0100 0.971 0.0135 +J0N C18 H20 SINGLE n 1.092 0.0100 0.971 0.0135 +J0N C18 H21 SINGLE n 1.092 0.0100 0.971 0.0135 +J0N C18 H22 SINGLE n 1.092 0.0100 0.971 0.0135 +J0N C12 H23 SINGLE n 1.085 0.0150 0.944 0.0143 +J0N C23 H24 SINGLE n 1.092 0.0100 0.981 0.0147 +J0N C23 H25 SINGLE n 1.092 0.0100 0.981 0.0147 +J0N C24 H26 SINGLE n 1.092 0.0100 0.979 0.0168 +J0N C24 H27 SINGLE n 1.092 0.0100 0.979 0.0168 +J0N N3 H28 SINGLE n 1.018 0.0520 0.860 0.0200 +J0N N3 H29 SINGLE n 1.018 0.0520 0.860 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +J0N IR1 N1 C1 121.6030 5.0 +J0N IR1 N1 C5 121.6030 5.0 +J0N IR1 N2 C6 118.8850 5.0 +J0N IR1 N2 C23 118.8850 5.0 +J0N C2 C1 N1 123.693 1.50 +J0N C2 C1 H1 118.423 1.50 +J0N N1 C1 H1 117.884 1.50 +J0N C4 C3 C2 119.112 1.50 +J0N C4 C3 H2 120.429 1.50 +J0N C2 C3 H2 120.460 1.50 +J0N C3 C4 C5 118.501 1.50 +J0N C3 C4 H3 120.776 1.50 +J0N C5 C4 H3 120.723 1.50 +J0N C10 C11 C12 119.420 1.50 +J0N C10 C11 H4 120.231 1.50 +J0N C12 C11 H4 120.348 1.50 +J0N C1 C2 C3 118.497 1.50 +J0N C1 C2 H5 120.683 1.50 +J0N C3 C2 H5 120.818 1.50 +J0N C1 N1 C5 116.794 1.50 +J0N C4 C5 N1 123.406 1.50 +J0N C4 C5 C6 119.547 1.50 +J0N N1 C5 C6 117.046 1.50 +J0N C11 C10 C9 120.498 1.50 +J0N C11 C10 S1 119.751 1.50 +J0N C9 C10 S1 119.751 1.50 +J0N C10 C9 C8 119.420 1.50 +J0N C10 C9 H6 120.231 1.50 +J0N C8 C9 H6 120.348 1.50 +J0N C9 C8 C7 121.323 1.50 +J0N C9 C8 H7 119.265 1.50 +J0N C7 C8 H7 119.412 1.50 +J0N C8 C7 C12 118.016 1.50 +J0N C8 C7 C24 120.992 1.98 +J0N C12 C7 C24 120.992 1.98 +J0N C5 C6 N2 115.399 1.50 +J0N C5 C6 O3 120.323 1.50 +J0N N2 C6 O3 124.277 1.50 +J0N C14 C13 C22 126.000 3.00 +J0N C14 C13 C17 108.000 1.50 +J0N C22 C13 C17 126.000 3.00 +J0N C13 C14 C21 126.000 3.00 +J0N C13 C14 C15 108.000 1.50 +J0N C21 C14 C15 126.000 3.00 +J0N C14 C21 H8 109.590 1.50 +J0N C14 C21 H9 109.590 1.50 +J0N C14 C21 H10 109.590 1.50 +J0N H8 C21 H9 109.322 1.87 +J0N H8 C21 H10 109.322 1.87 +J0N H9 C21 H10 109.322 1.87 +J0N C14 C15 C20 126.000 3.00 +J0N C14 C15 C16 108.000 1.50 +J0N C20 C15 C16 126.000 3.00 +J0N C15 C20 H11 109.590 1.50 +J0N C15 C20 H12 109.590 1.50 +J0N C15 C20 H13 109.590 1.50 +J0N H11 C20 H12 109.322 1.87 +J0N H11 C20 H13 109.322 1.87 +J0N H12 C20 H13 109.322 1.87 +J0N C15 C16 C19 126.000 3.00 +J0N C15 C16 C17 108.000 1.50 +J0N C19 C16 C17 126.000 3.00 +J0N C16 C19 H14 109.590 1.50 +J0N C16 C19 H15 109.590 1.50 +J0N C16 C19 H16 109.590 1.50 +J0N H14 C19 H15 109.322 1.87 +J0N H14 C19 H16 109.322 1.87 +J0N H15 C19 H16 109.322 1.87 +J0N C13 C22 H17 109.590 1.50 +J0N C13 C22 H18 109.590 1.50 +J0N C13 C22 H19 109.590 1.50 +J0N H17 C22 H18 109.322 1.87 +J0N H17 C22 H19 109.322 1.87 +J0N H18 C22 H19 109.322 1.87 +J0N C13 C17 C16 108.000 1.50 +J0N C13 C17 C18 126.000 3.00 +J0N C16 C17 C18 126.000 3.00 +J0N C17 C18 H20 109.590 1.50 +J0N C17 C18 H21 109.590 1.50 +J0N C17 C18 H22 109.590 1.50 +J0N H20 C18 H21 109.322 1.87 +J0N H20 C18 H22 109.322 1.87 +J0N H21 C18 H22 109.322 1.87 +J0N C10 S1 O1 107.403 1.50 +J0N C10 S1 O2 107.403 1.50 +J0N C10 S1 N3 108.409 1.50 +J0N O1 S1 O2 119.006 1.50 +J0N O1 S1 N3 107.150 1.50 +J0N O2 S1 N3 107.150 1.50 +J0N C11 C12 C7 121.323 1.50 +J0N C11 C12 H23 119.265 1.50 +J0N C7 C12 H23 119.412 1.50 +J0N C24 C23 N2 110.495 1.95 +J0N C24 C23 H24 109.615 1.50 +J0N C24 C23 H25 109.615 1.50 +J0N N2 C23 H24 109.418 1.50 +J0N N2 C23 H25 109.418 1.50 +J0N H24 C23 H25 107.988 1.50 +J0N C7 C24 C23 112.948 3.00 +J0N C7 C24 H26 109.203 1.50 +J0N C7 C24 H27 109.203 1.50 +J0N C23 C24 H26 108.769 1.50 +J0N C23 C24 H27 108.769 1.50 +J0N H26 C24 H27 107.848 1.76 +J0N S1 N3 H28 113.417 3.00 +J0N S1 N3 H29 113.417 3.00 +J0N H28 N3 H29 116.246 3.00 +J0N C6 N2 C23 122.230 3.00 +J0N CL1 IR1 N1 86.27 2.64 +J0N CL1 IR1 N2 86.27 2.64 +J0N CL1 IR1 C13 111.17 12.52 +J0N CL1 IR1 C14 94.52 2.28 +J0N CL1 IR1 C15 111.17 12.52 +J0N CL1 IR1 C16 145.97 12.67 +J0N CL1 IR1 C17 145.97 12.67 +J0N N1 IR1 N2 78.26 4.59 +J0N N1 IR1 C13 157.13 8.39 +J0N N1 IR1 C14 140.73 14.89 +J0N N1 IR1 C15 108.37 9.0 +J0N N1 IR1 C16 101.72 5.35 +J0N N1 IR1 C17 126.13 14.11 +J0N N2 IR1 C13 108.37 9.0 +J0N N2 IR1 C14 140.73 14.89 +J0N N2 IR1 C15 157.13 8.39 +J0N N2 IR1 C16 126.13 14.11 +J0N N2 IR1 C17 101.72 5.35 +J0N C13 IR1 C14 38.6 0.64 +J0N C13 IR1 C15 64.86 0.6 +J0N C13 IR1 C16 64.97 0.79 +J0N C13 IR1 C17 38.79 0.64 +J0N C14 IR1 C15 38.6 0.64 +J0N C14 IR1 C16 64.78 0.71 +J0N C14 IR1 C17 64.78 0.71 +J0N C15 IR1 C16 38.79 0.64 +J0N C15 IR1 C17 64.97 0.79 +J0N C16 IR1 C17 38.82 0.56 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +J0N const_0 N1 C1 C2 C3 0.000 0.0 1 +J0N const_1 C2 C1 N1 C5 0.000 0.0 1 +J0N const_2 C11 C12 C7 C24 180.000 0.0 1 +J0N sp2_sp3_1 C8 C7 C24 C23 -90.000 20.0 6 +J0N sp2_sp2_1 O3 C6 N2 C23 0.000 5.0 2 +J0N const_3 C22 C13 C14 C21 0.000 0.0 1 +J0N sp2_sp3_2 C14 C13 C22 H17 150.000 20.0 6 +J0N const_4 C22 C13 C17 C18 0.000 0.0 1 +J0N sp2_sp3_3 C13 C14 C21 H8 150.000 20.0 6 +J0N const_5 C21 C14 C15 C20 0.000 0.0 1 +J0N sp2_sp3_4 C14 C15 C20 H11 150.000 20.0 6 +J0N const_6 C20 C15 C16 C19 0.000 0.0 1 +J0N sp2_sp3_5 C15 C16 C19 H14 150.000 20.0 6 +J0N const_7 C19 C16 C17 C18 0.000 0.0 1 +J0N const_8 C2 C3 C4 C5 0.000 0.0 1 +J0N const_9 C1 C2 C3 C4 0.000 0.0 1 +J0N sp2_sp3_6 C13 C17 C18 H20 150.000 20.0 6 +J0N sp3_sp3_1 H28 N3 S1 O1 -60.000 10.0 3 +J0N sp3_sp3_2 N2 C23 C24 C7 180.000 10.0 3 +J0N sp2_sp3_7 C6 N2 C23 C24 120.000 20.0 6 +J0N const_10 C3 C4 C5 C6 180.000 0.0 1 +J0N const_11 C10 C11 C12 C7 0.000 0.0 1 +J0N const_12 S1 C10 C11 C12 180.000 0.0 1 +J0N const_13 C6 C5 N1 C1 180.000 0.0 1 +J0N sp2_sp2_2 C4 C5 C6 N2 180.000 5.0 2 +J0N sp2_sp3_8 C11 C10 S1 O1 150.000 20.0 6 +J0N const_14 S1 C10 C9 C8 180.000 0.0 1 +J0N const_15 C7 C8 C9 C10 0.000 0.0 1 +J0N const_16 C24 C7 C8 C9 180.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +J0N chir_1 S1 O1 O2 N3 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +J0N plan-5 IR1 0.060 +J0N plan-5 N1 0.060 +J0N plan-5 C1 0.060 +J0N plan-5 C5 0.060 +J0N plan-6 IR1 0.060 +J0N plan-6 N2 0.060 +J0N plan-6 C6 0.060 +J0N plan-6 C23 0.060 +J0N plan-1 C1 0.020 +J0N plan-1 C2 0.020 +J0N plan-1 C3 0.020 +J0N plan-1 C4 0.020 +J0N plan-1 C5 0.020 +J0N plan-1 C6 0.020 +J0N plan-1 H1 0.020 +J0N plan-1 H2 0.020 +J0N plan-1 H3 0.020 +J0N plan-1 H5 0.020 +J0N plan-1 N1 0.020 +J0N plan-2 C10 0.020 +J0N plan-2 C11 0.020 +J0N plan-2 C12 0.020 +J0N plan-2 C24 0.020 +J0N plan-2 C7 0.020 +J0N plan-2 C8 0.020 +J0N plan-2 C9 0.020 +J0N plan-2 H23 0.020 +J0N plan-2 H4 0.020 +J0N plan-2 H6 0.020 +J0N plan-2 H7 0.020 +J0N plan-2 S1 0.020 +J0N plan-3 C13 0.020 +J0N plan-3 C14 0.020 +J0N plan-3 C15 0.020 +J0N plan-3 C16 0.020 +J0N plan-3 C17 0.020 +J0N plan-3 C18 0.020 +J0N plan-3 C19 0.020 +J0N plan-3 C20 0.020 +J0N plan-3 C21 0.020 +J0N plan-3 C22 0.020 +J0N plan-4 C5 0.020 +J0N plan-4 C6 0.020 +J0N plan-4 N2 0.020 +J0N plan-4 O3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +J0N ring-1 C1 YES +J0N ring-1 C3 YES +J0N ring-1 C4 YES +J0N ring-1 C2 YES +J0N ring-1 N1 YES +J0N ring-1 C5 YES +J0N ring-2 C11 YES +J0N ring-2 C10 YES +J0N ring-2 C9 YES +J0N ring-2 C8 YES +J0N ring-2 C7 YES +J0N ring-2 C12 YES +J0N ring-3 C13 YES +J0N ring-3 C14 YES +J0N ring-3 C15 YES +J0N ring-3 C16 YES +J0N ring-3 C17 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J0N acedrg 311 'dictionary generator' +J0N 'acedrg_database' 12 'data source' +J0N rdkit 2019.09.1 'Chemoinformatics tool' +J0N servalcat 0.4.93 'optimization tool' +J0N metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/J1R.cif b/j/J1R.cif new file mode 100644 index 000000000..c8bc39fbf --- /dev/null +++ b/j/J1R.cif @@ -0,0 +1,626 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +J1R J1R "(1R,19R) cobalt tetradehydrocorrin" NON-POLYMER 76 41 . + +data_comp_J1R +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +J1R CO CO CO CO 1.00 9.560 2.625 14.965 +J1R O1B O1B O OC -1 10.395 8.311 15.374 +J1R CGB CGB C C 0 10.903 8.763 14.326 +J1R O2B O2B O O 0 10.384 9.658 13.626 +J1R CBB CBB C CH2 0 12.241 8.186 13.872 +J1R CAB CAB C CH2 0 12.132 7.018 12.895 +J1R C3B C3B C CR5 0 11.912 5.677 13.547 +J1R C2B C2B C CR5 0 12.879 4.797 13.959 +J1R CMB CMB C CH3 0 14.367 5.000 13.843 +J1R C1B C1B C CR5 0 12.238 3.711 14.504 +J1R NB NB N NRD5 -1 10.903 3.909 14.419 +J1R C4B C4B C CR5 0 10.688 5.110 13.839 +J1R CHB CHB C C1 0 9.386 5.610 13.620 +J1R CHA CHA C C1 0 12.764 2.507 15.065 +J1R C4A C4A C CR5 0 12.071 1.434 15.678 +J1R NA NA N NRD5 1 10.777 1.445 15.888 +J1R C3A C3A C CR5 0 12.642 0.151 16.125 +J1R C6A C6A C CH3 0 14.085 -0.260 15.992 +J1R C2A C2A C CR5 0 11.617 -0.565 16.651 +J1R C5A C5A C CH3 0 11.694 -1.953 17.232 +J1R C1A C1A C CT 0 10.322 0.233 16.596 +J1R CAA CAA C CH3 0 9.944 0.748 17.986 +J1R C4D C4D C CT 0 9.105 -0.240 15.697 +J1R ND ND N NRD5 1 8.502 1.042 15.282 +J1R CAD CAD C CH3 0 9.490 -0.914 14.379 +J1R C3D C3D C CR5 0 7.894 -0.933 16.304 +J1R C6D C6D C CH3 0 7.957 -2.293 16.945 +J1R C2D C2D C CR5 0 6.779 -0.179 16.144 +J1R C5D C5D C CH3 0 5.372 -0.523 16.558 +J1R C1D C1D C CR5 0 7.206 1.068 15.487 +J1R CHC CHC C C1 0 6.387 2.168 15.134 +J1R C4C C4C C CR5 0 6.771 3.429 14.582 +J1R C3C C3C C CR5 0 6.005 4.489 14.161 +J1R CMC CMC C CH3 0 4.501 4.567 14.154 +J1R NC NC N NRD5 1 8.076 3.749 14.430 +J1R C1C C1C C CR5 0 8.150 4.992 13.908 +J1R C2C C2C C CR5 0 6.866 5.467 13.733 +J1R CAC CAC C CH2 0 6.496 6.815 13.172 +J1R CBD CBD C CH2 0 6.369 6.838 11.651 +J1R CGD CGD C C 0 6.064 8.212 11.061 +J1R O2C O2C O OC -1 4.873 8.587 11.036 +J1R O1C O1C O O 0 7.021 8.892 10.634 +J1R H2 H2 H H 0 12.763 8.905 13.448 +J1R H3 H3 H H 0 12.739 7.889 14.668 +J1R H4 H4 H H 0 11.393 7.199 12.274 +J1R H5 H5 H H 0 12.947 6.990 12.347 +J1R H6 H6 H H 0 14.833 4.400 14.446 +J1R H7 H7 H H 0 14.595 5.914 14.076 +J1R H8 H8 H H 0 14.649 4.821 12.931 +J1R H9 H9 H H 0 9.336 6.471 13.230 +J1R H10 H10 H H 0 13.707 2.422 15.018 +J1R H11 H11 H H 0 14.347 -0.802 16.750 +J1R H12 H12 H H 0 14.652 0.524 15.964 +J1R H13 H13 H H 0 14.203 -0.770 15.177 +J1R H14 H14 H H 0 10.951 -2.103 17.831 +J1R H15 H15 H H 0 12.517 -2.059 17.729 +J1R H16 H16 H H 0 11.665 -2.605 16.518 +J1R H17 H17 H H 0 9.634 0.022 18.523 +J1R H18 H18 H H 0 9.254 1.401 17.911 +J1R H19 H19 H H 0 10.708 1.143 18.401 +J1R H20 H20 H H 0 9.893 -1.760 14.558 +J1R H21 H21 H H 0 10.109 -0.364 13.906 +J1R H22 H22 H H 0 8.711 -1.042 13.843 +J1R H23 H23 H H 0 7.636 -2.238 17.856 +J1R H24 H24 H H 0 8.862 -2.620 16.942 +J1R H25 H25 H H 0 7.400 -2.909 16.450 +J1R H26 H26 H H 0 5.206 -1.467 16.417 +J1R H27 H27 H H 0 4.738 -0.018 16.030 +J1R H28 H28 H H 0 5.249 -0.312 17.495 +J1R H29 H29 H H 0 5.457 2.063 15.285 +J1R H30 H30 H H 0 4.122 3.675 14.206 +J1R H31 H31 H H 0 4.195 4.988 13.334 +J1R H32 H32 H H 0 4.199 5.089 14.915 +J1R H33 H33 H H 0 5.648 7.118 13.564 +J1R H34 H34 H H 0 7.175 7.473 13.438 +J1R H35 H35 H H 0 7.210 6.509 11.259 +J1R H36 H36 H H 0 5.654 6.216 11.383 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J1R O1B O(CCO) +J1R CGB C(CCHH)(O)2 +J1R O2B O(CCO) +J1R CBB C(CC[5a]HH)(COO)(H)2 +J1R CAB C(C[5a]C[5a]2)(CCHH)(H)2 +J1R C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +J1R C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +J1R CMB C(C[5a]C[5a]2)(H)3 +J1R C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +J1R NB N[5a](C[5a]C[5a]C)2{2|C<4>} +J1R C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +J1R CHB C(C[5a]C[5a]N[5a])2(H) +J1R CHA C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +J1R C4A C[5](C[5]C[5]C)(N[5]C[5])(CC[5a]H){3|C<4>} +J1R NA N[5](C[5]C[5]2C)(C[5]C[5]C){1|C<3>,1|N<2>,3|C<4>} +J1R C3A C[5](C[5]C[5]C)(C[5]N[5]C)(CH3){2|C<4>} +J1R C6A C(C[5]C[5]2)(H)3 +J1R C2A C[5](C[5]C[5]N[5]C)(C[5]C[5]C)(CH3){1|C<4>,1|N<2>,2|C<3>} +J1R C5A C(C[5]C[5]2)(H)3 +J1R C1A C[5](C[5]C[5]N[5]C)(C[5]C[5]C)(N[5]C[5])(CH3){2|C<4>,3|C<3>} +J1R CAA C(C[5]C[5]2N[5])(H)3 +J1R C4D C[5](C[5]C[5]N[5]C)(C[5]C[5]C)(N[5]C[5])(CH3){2|C<4>,3|C<3>} +J1R ND N[5](C[5]C[5]2C)(C[5]C[5]C){1|C<3>,1|N<2>,3|C<4>} +J1R CAD C(C[5]C[5]2N[5])(H)3 +J1R C3D C[5](C[5]C[5]N[5]C)(C[5]C[5]C)(CH3){1|C<4>,1|N<2>,2|C<3>} +J1R C6D C(C[5]C[5]2)(H)3 +J1R C2D C[5](C[5]C[5]C)(C[5]N[5]C)(CH3){2|C<4>} +J1R C5D C(C[5]C[5]2)(H)3 +J1R C1D C[5](C[5]C[5]C)(N[5]C[5])(CC[5a]H){3|C<4>} +J1R CHC C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +J1R C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +J1R C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +J1R CMC C(C[5a]C[5a]2)(H)3 +J1R NC N[5a](C[5a]C[5a]C)2{2|C<4>} +J1R C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +J1R C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +J1R CAC C(C[5a]C[5a]2)(CCHH)(H)2 +J1R CBD C(CC[5a]HH)(COO)(H)2 +J1R CGD C(CCHH)(O)2 +J1R O2C O(CCO) +J1R O1C O(CCO) +J1R H2 H(CCCH) +J1R H3 H(CCCH) +J1R H4 H(CC[5a]CH) +J1R H5 H(CC[5a]CH) +J1R H6 H(CC[5a]HH) +J1R H7 H(CC[5a]HH) +J1R H8 H(CC[5a]HH) +J1R H9 H(CC[5a]2) +J1R H10 H(CC[5a]C[5]) +J1R H11 H(CC[5]HH) +J1R H12 H(CC[5]HH) +J1R H13 H(CC[5]HH) +J1R H14 H(CC[5]HH) +J1R H15 H(CC[5]HH) +J1R H16 H(CC[5]HH) +J1R H17 H(CC[5]HH) +J1R H18 H(CC[5]HH) +J1R H19 H(CC[5]HH) +J1R H20 H(CC[5]HH) +J1R H21 H(CC[5]HH) +J1R H22 H(CC[5]HH) +J1R H23 H(CC[5]HH) +J1R H24 H(CC[5]HH) +J1R H25 H(CC[5]HH) +J1R H26 H(CC[5]HH) +J1R H27 H(CC[5]HH) +J1R H28 H(CC[5]HH) +J1R H29 H(CC[5a]C[5]) +J1R H30 H(CC[5a]HH) +J1R H31 H(CC[5a]HH) +J1R H32 H(CC[5a]HH) +J1R H33 H(CC[5a]CH) +J1R H34 H(CC[5a]CH) +J1R H35 H(CCCH) +J1R H36 H(CCCH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +J1R NB CO SINGLE n 1.95 0.03 1.95 0.03 +J1R NC CO SINGLE n 1.95 0.03 1.95 0.03 +J1R CO NA SINGLE n 1.95 0.03 1.95 0.03 +J1R CO ND SINGLE n 1.95 0.03 1.95 0.03 +J1R CGD O1C DOUBLE n 1.249 0.0161 1.249 0.0161 +J1R CGD O2C SINGLE n 1.249 0.0161 1.249 0.0161 +J1R CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +J1R CAC CBD SINGLE n 1.526 0.0100 1.526 0.0100 +J1R CAB C3B SINGLE n 1.502 0.0100 1.502 0.0100 +J1R CBB CAB SINGLE n 1.526 0.0100 1.526 0.0100 +J1R CGB O2B DOUBLE n 1.249 0.0161 1.249 0.0161 +J1R C2C CAC SINGLE n 1.502 0.0100 1.502 0.0100 +J1R C3B C4B SINGLE y 1.374 0.0147 1.374 0.0147 +J1R C3B C2B DOUBLE y 1.361 0.0149 1.361 0.0149 +J1R C4B CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +J1R CHB C1C SINGLE n 1.393 0.0200 1.393 0.0200 +J1R C1C C2C SINGLE y 1.374 0.0147 1.374 0.0147 +J1R C3C C2C DOUBLE y 1.361 0.0149 1.361 0.0149 +J1R C2B CMB SINGLE n 1.501 0.0106 1.501 0.0106 +J1R NB C4B SINGLE y 1.350 0.0200 1.350 0.0200 +J1R C2B C1B SINGLE y 1.361 0.0165 1.361 0.0165 +J1R NC C1C DOUBLE y 1.350 0.0200 1.350 0.0200 +J1R CGB CBB SINGLE n 1.526 0.0100 1.526 0.0100 +J1R O1B CGB SINGLE n 1.249 0.0161 1.249 0.0161 +J1R C3C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +J1R C4C C3C SINGLE y 1.361 0.0165 1.361 0.0165 +J1R C4D CAD SINGLE n 1.522 0.0100 1.522 0.0100 +J1R C1B NB SINGLE y 1.350 0.0200 1.350 0.0200 +J1R C1B CHA DOUBLE n 1.411 0.0200 1.411 0.0200 +J1R C4C NC SINGLE y 1.350 0.0200 1.350 0.0200 +J1R CHC C4C DOUBLE n 1.411 0.0200 1.411 0.0200 +J1R CHA C4A SINGLE n 1.391 0.0200 1.391 0.0200 +J1R C1D CHC SINGLE n 1.391 0.0200 1.391 0.0200 +J1R C4A NA DOUBLE n 1.317 0.0200 1.317 0.0200 +J1R C4A C3A SINGLE n 1.449 0.0200 1.449 0.0200 +J1R NA C1A SINGLE n 1.473 0.0121 1.473 0.0121 +J1R ND C1D DOUBLE n 1.317 0.0200 1.317 0.0200 +J1R C4D ND SINGLE n 1.473 0.0121 1.473 0.0121 +J1R C2D C1D SINGLE n 1.449 0.0200 1.449 0.0200 +J1R C4D C3D SINGLE n 1.510 0.0100 1.510 0.0100 +J1R C1A C4D SINGLE n 1.551 0.0147 1.551 0.0147 +J1R C3A C6A SINGLE n 1.493 0.0122 1.493 0.0122 +J1R C3A C2A DOUBLE n 1.346 0.0100 1.346 0.0100 +J1R C3D C2D DOUBLE n 1.346 0.0100 1.346 0.0100 +J1R C2D C5D SINGLE n 1.493 0.0122 1.493 0.0122 +J1R C3D C6D SINGLE n 1.498 0.0100 1.498 0.0100 +J1R C2A C1A SINGLE n 1.510 0.0100 1.510 0.0100 +J1R C1A CAA SINGLE n 1.522 0.0100 1.522 0.0100 +J1R C2A C5A SINGLE n 1.498 0.0100 1.498 0.0100 +J1R CBB H2 SINGLE n 1.092 0.0100 0.985 0.0125 +J1R CBB H3 SINGLE n 1.092 0.0100 0.985 0.0125 +J1R CAB H4 SINGLE n 1.092 0.0100 0.983 0.0149 +J1R CAB H5 SINGLE n 1.092 0.0100 0.983 0.0149 +J1R CMB H6 SINGLE n 1.092 0.0100 0.971 0.0135 +J1R CMB H7 SINGLE n 1.092 0.0100 0.971 0.0135 +J1R CMB H8 SINGLE n 1.092 0.0100 0.971 0.0135 +J1R CHB H9 SINGLE n 1.085 0.0150 0.948 0.0107 +J1R CHA H10 SINGLE n 1.085 0.0150 0.953 0.0193 +J1R C6A H11 SINGLE n 1.092 0.0100 0.969 0.0149 +J1R C6A H12 SINGLE n 1.092 0.0100 0.969 0.0149 +J1R C6A H13 SINGLE n 1.092 0.0100 0.969 0.0149 +J1R C5A H14 SINGLE n 1.092 0.0100 0.967 0.0151 +J1R C5A H15 SINGLE n 1.092 0.0100 0.967 0.0151 +J1R C5A H16 SINGLE n 1.092 0.0100 0.967 0.0151 +J1R CAA H17 SINGLE n 1.092 0.0100 0.954 0.0200 +J1R CAA H18 SINGLE n 1.092 0.0100 0.954 0.0200 +J1R CAA H19 SINGLE n 1.092 0.0100 0.954 0.0200 +J1R CAD H20 SINGLE n 1.092 0.0100 0.954 0.0200 +J1R CAD H21 SINGLE n 1.092 0.0100 0.954 0.0200 +J1R CAD H22 SINGLE n 1.092 0.0100 0.954 0.0200 +J1R C6D H23 SINGLE n 1.092 0.0100 0.967 0.0151 +J1R C6D H24 SINGLE n 1.092 0.0100 0.967 0.0151 +J1R C6D H25 SINGLE n 1.092 0.0100 0.967 0.0151 +J1R C5D H26 SINGLE n 1.092 0.0100 0.969 0.0149 +J1R C5D H27 SINGLE n 1.092 0.0100 0.969 0.0149 +J1R C5D H28 SINGLE n 1.092 0.0100 0.969 0.0149 +J1R CHC H29 SINGLE n 1.085 0.0150 0.953 0.0193 +J1R CMC H30 SINGLE n 1.092 0.0100 0.971 0.0135 +J1R CMC H31 SINGLE n 1.092 0.0100 0.971 0.0135 +J1R CMC H32 SINGLE n 1.092 0.0100 0.971 0.0135 +J1R CAC H33 SINGLE n 1.092 0.0100 0.983 0.0149 +J1R CAC H34 SINGLE n 1.092 0.0100 0.983 0.0149 +J1R CBD H35 SINGLE n 1.092 0.0100 0.985 0.0125 +J1R CBD H36 SINGLE n 1.092 0.0100 0.985 0.0125 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +J1R CO NB C4B 127.3755 5.0 +J1R CO NB C1B 127.3755 5.0 +J1R CO NC C1C 127.3755 5.0 +J1R CO NC C4C 127.3755 5.0 +J1R CO NA C4A 125.9360 5.0 +J1R CO NA C1A 125.9360 5.0 +J1R CO ND C1D 125.9360 5.0 +J1R CO ND C4D 125.9360 5.0 +J1R O2B CGB CBB 117.968 3.00 +J1R O2B CGB O1B 124.063 1.82 +J1R CBB CGB O1B 117.968 3.00 +J1R CAB CBB CGB 114.716 3.00 +J1R CAB CBB H2 108.790 1.50 +J1R CAB CBB H3 108.790 1.50 +J1R CGB CBB H2 108.586 1.50 +J1R CGB CBB H3 108.586 1.50 +J1R H2 CBB H3 107.505 1.50 +J1R C3B CAB CBB 113.932 3.00 +J1R C3B CAB H4 109.001 1.50 +J1R C3B CAB H5 109.001 1.50 +J1R CBB CAB H4 108.631 1.50 +J1R CBB CAB H5 108.631 1.50 +J1R H4 CAB H5 107.419 2.31 +J1R CAB C3B C4B 125.377 3.00 +J1R CAB C3B C2B 125.990 1.50 +J1R C4B C3B C2B 108.632 3.00 +J1R C3B C2B CMB 124.744 3.00 +J1R C3B C2B C1B 108.632 3.00 +J1R CMB C2B C1B 126.624 1.50 +J1R C2B CMB H6 109.572 1.50 +J1R C2B CMB H7 109.572 1.50 +J1R C2B CMB H8 109.572 1.50 +J1R H6 CMB H7 109.322 1.87 +J1R H6 CMB H8 109.322 1.87 +J1R H7 CMB H8 109.322 1.87 +J1R C2B C1B NB 108.743 1.50 +J1R C2B C1B CHA 128.506 3.00 +J1R NB C1B CHA 122.751 3.00 +J1R C4B NB C1B 105.249 3.00 +J1R C3B C4B CHB 128.506 3.00 +J1R C3B C4B NB 108.743 1.50 +J1R CHB C4B NB 122.751 3.00 +J1R C4B CHB C1C 124.237 3.00 +J1R C4B CHB H9 117.882 3.00 +J1R C1C CHB H9 117.882 3.00 +J1R C1B CHA C4A 127.798 1.50 +J1R C1B CHA H10 115.960 3.00 +J1R C4A CHA H10 116.242 1.50 +J1R CHA C4A NA 124.373 3.00 +J1R CHA C4A C3A 124.661 1.50 +J1R NA C4A C3A 110.965 3.00 +J1R C4A NA C1A 108.128 3.00 +J1R C4A C3A C6A 125.299 1.50 +J1R C4A C3A C2A 107.506 3.00 +J1R C6A C3A C2A 127.194 1.77 +J1R C3A C6A H11 109.573 1.50 +J1R C3A C6A H12 109.573 1.50 +J1R C3A C6A H13 109.573 1.50 +J1R H11 C6A H12 109.306 2.10 +J1R H11 C6A H13 109.306 2.10 +J1R H12 C6A H13 109.306 2.10 +J1R C3A C2A C1A 110.429 3.00 +J1R C3A C2A C5A 127.316 2.08 +J1R C1A C2A C5A 122.267 3.00 +J1R C2A C5A H14 109.597 1.50 +J1R C2A C5A H15 109.597 1.50 +J1R C2A C5A H16 109.597 1.50 +J1R H14 C5A H15 109.306 2.10 +J1R H14 C5A H16 109.306 2.10 +J1R H15 C5A H16 109.306 2.10 +J1R NA C1A C4D 108.813 3.00 +J1R NA C1A C2A 104.553 3.00 +J1R NA C1A CAA 109.659 3.00 +J1R C4D C1A C2A 112.049 3.00 +J1R C4D C1A CAA 113.530 3.00 +J1R C2A C1A CAA 111.549 3.00 +J1R C1A CAA H17 109.669 1.50 +J1R C1A CAA H18 109.669 1.50 +J1R C1A CAA H19 109.669 1.50 +J1R H17 CAA H18 109.496 2.13 +J1R H17 CAA H19 109.496 2.13 +J1R H18 CAA H19 109.496 2.13 +J1R CAD C4D ND 109.659 3.00 +J1R CAD C4D C3D 111.549 3.00 +J1R CAD C4D C1A 113.530 3.00 +J1R ND C4D C3D 104.553 3.00 +J1R ND C4D C1A 108.813 3.00 +J1R C3D C4D C1A 112.049 3.00 +J1R C1D ND C4D 108.128 3.00 +J1R C4D CAD H20 109.669 1.50 +J1R C4D CAD H21 109.669 1.50 +J1R C4D CAD H22 109.669 1.50 +J1R H20 CAD H21 109.496 2.13 +J1R H20 CAD H22 109.496 2.13 +J1R H21 CAD H22 109.496 2.13 +J1R C4D C3D C2D 110.429 3.00 +J1R C4D C3D C6D 122.267 3.00 +J1R C2D C3D C6D 127.316 2.08 +J1R C3D C6D H23 109.597 1.50 +J1R C3D C6D H24 109.597 1.50 +J1R C3D C6D H25 109.597 1.50 +J1R H23 C6D H24 109.306 2.10 +J1R H23 C6D H25 109.306 2.10 +J1R H24 C6D H25 109.306 2.10 +J1R C1D C2D C3D 107.506 3.00 +J1R C1D C2D C5D 125.299 1.50 +J1R C3D C2D C5D 127.194 1.77 +J1R C2D C5D H26 109.573 1.50 +J1R C2D C5D H27 109.573 1.50 +J1R C2D C5D H28 109.573 1.50 +J1R H26 C5D H27 109.306 2.10 +J1R H26 C5D H28 109.306 2.10 +J1R H27 C5D H28 109.306 2.10 +J1R CHC C1D ND 124.373 3.00 +J1R CHC C1D C2D 124.661 1.50 +J1R ND C1D C2D 110.965 3.00 +J1R C4C CHC C1D 127.798 1.50 +J1R C4C CHC H29 115.960 3.00 +J1R C1D CHC H29 116.242 1.50 +J1R C3C C4C NC 108.743 1.50 +J1R C3C C4C CHC 128.506 3.00 +J1R NC C4C CHC 122.751 3.00 +J1R C2C C3C CMC 124.744 3.00 +J1R C2C C3C C4C 108.632 3.00 +J1R CMC C3C C4C 126.624 1.50 +J1R C3C CMC H30 109.572 1.50 +J1R C3C CMC H31 109.572 1.50 +J1R C3C CMC H32 109.572 1.50 +J1R H30 CMC H31 109.322 1.87 +J1R H30 CMC H32 109.322 1.87 +J1R H31 CMC H32 109.322 1.87 +J1R C1C NC C4C 105.249 3.00 +J1R CHB C1C C2C 128.506 3.00 +J1R CHB C1C NC 122.751 3.00 +J1R C2C C1C NC 108.743 1.50 +J1R CAC C2C C1C 125.377 3.00 +J1R CAC C2C C3C 125.990 1.50 +J1R C1C C2C C3C 108.632 3.00 +J1R CBD CAC C2C 113.932 3.00 +J1R CBD CAC H33 108.631 1.50 +J1R CBD CAC H34 108.631 1.50 +J1R C2C CAC H33 109.001 1.50 +J1R C2C CAC H34 109.001 1.50 +J1R H33 CAC H34 107.419 2.31 +J1R CGD CBD CAC 114.716 3.00 +J1R CGD CBD H35 108.586 1.50 +J1R CGD CBD H36 108.586 1.50 +J1R CAC CBD H35 108.790 1.50 +J1R CAC CBD H36 108.790 1.50 +J1R H35 CBD H36 107.505 1.50 +J1R O1C CGD O2C 124.063 1.82 +J1R O1C CGD CBD 117.968 3.00 +J1R O2C CGD CBD 117.968 3.00 +J1R NB CO NC 90.04 6.16 +J1R NB CO NA 90.04 6.16 +J1R NB CO ND 180.0 9.67 +J1R NC CO NA 180.0 9.67 +J1R NC CO ND 90.04 6.16 +J1R NA CO ND 90.04 6.16 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +J1R sp2_sp2_1 C3B C4B CHB C1C 180.000 5.0 2 +J1R sp2_sp2_2 C2C C1C CHB C4B 180.000 5.0 2 +J1R sp2_sp2_3 NA C4A CHA C1B 0.000 5.0 2 +J1R sp2_sp2_4 CHA C4A NA C1A 180.000 5.0 1 +J1R sp2_sp2_5 C6A C3A C4A CHA 0.000 5.0 1 +J1R sp2_sp3_1 C4A NA C1A CAA -120.000 20.0 6 +J1R sp2_sp3_2 C4A C3A C6A H11 150.000 20.0 6 +J1R sp2_sp2_6 C5A C2A C3A C6A 0.000 5.0 1 +J1R sp2_sp3_3 C3A C2A C5A H14 150.000 20.0 6 +J1R sp2_sp3_4 C5A C2A C1A CAA 60.000 20.0 6 +J1R sp3_sp3_1 NA C1A CAA H17 180.000 10.0 3 +J1R sp3_sp3_2 CAA C1A C4D CAD -60.000 10.0 3 +J1R sp2_sp3_5 O2B CGB CBB CAB 120.000 20.0 6 +J1R sp2_sp3_6 C1D ND C4D CAD 120.000 20.0 6 +J1R sp3_sp3_3 ND C4D CAD H20 180.000 10.0 3 +J1R sp2_sp3_7 C6D C3D C4D CAD -60.000 20.0 6 +J1R sp2_sp2_7 CHC C1D ND C4D 180.000 5.0 1 +J1R sp2_sp3_8 C4D C3D C6D H23 150.000 20.0 6 +J1R sp2_sp2_8 C5D C2D C3D C6D 0.000 5.0 1 +J1R sp2_sp3_9 C1D C2D C5D H26 150.000 20.0 6 +J1R sp2_sp2_9 CHC C1D C2D C5D 0.000 5.0 1 +J1R sp2_sp2_10 ND C1D CHC C4C 0.000 5.0 2 +J1R sp2_sp2_11 C3C C4C CHC C1D 180.000 5.0 2 +J1R const_0 CMC C3C C4C CHC 0.000 0.0 1 +J1R const_1 CHC C4C NC C1C 180.000 0.0 1 +J1R sp2_sp3_10 C2C C3C CMC H30 150.000 20.0 6 +J1R const_2 CAC C2C C3C CMC 0.000 0.0 1 +J1R const_3 CHB C1C NC C4C 180.000 0.0 1 +J1R const_4 CHB C1C C2C CAC 0.000 0.0 1 +J1R sp2_sp3_11 C1C C2C CAC CBD -90.000 20.0 6 +J1R sp3_sp3_4 C2C CAC CBD CGD 180.000 10.0 3 +J1R sp2_sp3_12 O1C CGD CBD CAC 120.000 20.0 6 +J1R sp3_sp3_5 C3B CAB CBB CGB 180.000 10.0 3 +J1R sp2_sp3_13 C4B C3B CAB CBB -90.000 20.0 6 +J1R const_5 CAB C3B C4B CHB 0.000 0.0 1 +J1R const_6 CMB C2B C3B CAB 0.000 0.0 1 +J1R sp2_sp3_14 C3B C2B CMB H6 150.000 20.0 6 +J1R const_7 CHA C1B C2B CMB 0.000 0.0 1 +J1R sp2_sp2_12 C2B C1B CHA C4A 180.000 5.0 2 +J1R const_8 CHA C1B NB C4B 180.000 0.0 1 +J1R const_9 CHB C4B NB C1B 180.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +J1R chir_1 C1A NA C4D C2A negative +J1R chir_2 C4D ND C1A C3D negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +J1R plan-14 CO 0.060 +J1R plan-14 NB 0.060 +J1R plan-14 C4B 0.060 +J1R plan-14 C1B 0.060 +J1R plan-15 CO 0.060 +J1R plan-15 NC 0.060 +J1R plan-15 C1C 0.060 +J1R plan-15 C4C 0.060 +J1R plan-16 CO 0.060 +J1R plan-16 NA 0.060 +J1R plan-16 C4A 0.060 +J1R plan-16 C1A 0.060 +J1R plan-17 CO 0.060 +J1R plan-17 ND 0.060 +J1R plan-17 C1D 0.060 +J1R plan-17 C4D 0.060 +J1R plan-1 C1B 0.020 +J1R plan-1 C2B 0.020 +J1R plan-1 C3B 0.020 +J1R plan-1 C4B 0.020 +J1R plan-1 CAB 0.020 +J1R plan-1 CHA 0.020 +J1R plan-1 CHB 0.020 +J1R plan-1 CMB 0.020 +J1R plan-1 NB 0.020 +J1R plan-2 C1C 0.020 +J1R plan-2 C2C 0.020 +J1R plan-2 C3C 0.020 +J1R plan-2 C4C 0.020 +J1R plan-2 CAC 0.020 +J1R plan-2 CHB 0.020 +J1R plan-2 CHC 0.020 +J1R plan-2 CMC 0.020 +J1R plan-2 NC 0.020 +J1R plan-3 CBB 0.020 +J1R plan-3 CGB 0.020 +J1R plan-3 O1B 0.020 +J1R plan-3 O2B 0.020 +J1R plan-4 C1C 0.020 +J1R plan-4 C4B 0.020 +J1R plan-4 CHB 0.020 +J1R plan-4 H9 0.020 +J1R plan-5 C1B 0.020 +J1R plan-5 C4A 0.020 +J1R plan-5 CHA 0.020 +J1R plan-5 H10 0.020 +J1R plan-6 C3A 0.020 +J1R plan-6 C4A 0.020 +J1R plan-6 CHA 0.020 +J1R plan-6 NA 0.020 +J1R plan-7 C2A 0.020 +J1R plan-7 C3A 0.020 +J1R plan-7 C4A 0.020 +J1R plan-7 C6A 0.020 +J1R plan-8 C1A 0.020 +J1R plan-8 C2A 0.020 +J1R plan-8 C3A 0.020 +J1R plan-8 C5A 0.020 +J1R plan-9 C2D 0.020 +J1R plan-9 C3D 0.020 +J1R plan-9 C4D 0.020 +J1R plan-9 C6D 0.020 +J1R plan-10 C1D 0.020 +J1R plan-10 C2D 0.020 +J1R plan-10 C3D 0.020 +J1R plan-10 C5D 0.020 +J1R plan-11 C1D 0.020 +J1R plan-11 C2D 0.020 +J1R plan-11 CHC 0.020 +J1R plan-11 ND 0.020 +J1R plan-12 C1D 0.020 +J1R plan-12 C4C 0.020 +J1R plan-12 CHC 0.020 +J1R plan-12 H29 0.020 +J1R plan-13 CBD 0.020 +J1R plan-13 CGD 0.020 +J1R plan-13 O1C 0.020 +J1R plan-13 O2C 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +J1R ring-1 C3B YES +J1R ring-1 C2B YES +J1R ring-1 C1B YES +J1R ring-1 NB YES +J1R ring-1 C4B YES +J1R ring-2 C4A NO +J1R ring-2 NA NO +J1R ring-2 C3A NO +J1R ring-2 C2A NO +J1R ring-2 C1A NO +J1R ring-3 C4D NO +J1R ring-3 ND NO +J1R ring-3 C3D NO +J1R ring-3 C2D NO +J1R ring-3 C1D NO +J1R ring-4 C4C YES +J1R ring-4 C3C YES +J1R ring-4 NC YES +J1R ring-4 C1C YES +J1R ring-4 C2C YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J1R acedrg 311 'dictionary generator' +J1R 'acedrg_database' 12 'data source' +J1R rdkit 2019.09.1 'Chemoinformatics tool' +J1R servalcat 0.4.93 'optimization tool' +J1R metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/J1S.cif b/j/J1S.cif new file mode 100644 index 000000000..d07c3a11b --- /dev/null +++ b/j/J1S.cif @@ -0,0 +1,626 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +J1S J1S "(1S,19S) cobalt tetradehydrocorrin" NON-POLYMER 76 41 . + +data_comp_J1S +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +J1S CO CO CO CO 1.00 9.584 2.647 14.982 +J1S O1B O1B O OC -1 10.468 8.303 15.645 +J1S CGB CGB C C 0 10.892 8.732 14.551 +J1S O2B O2B O O 0 10.285 9.562 13.843 +J1S CBB CBB C CH2 0 12.234 8.209 14.047 +J1S CAB CAB C CH2 0 12.134 7.093 13.009 +J1S C3B C3B C CR5 0 11.921 5.718 13.589 +J1S C2B C2B C CR5 0 12.893 4.830 13.973 +J1S CMB CMB C CH3 0 14.380 5.049 13.878 +J1S C1B C1B C CR5 0 12.256 3.704 14.435 +J1S NB NB N NRD5 -1 10.921 3.899 14.361 +J1S C4B C4B C CR5 0 10.699 5.126 13.843 +J1S CHB CHB C C1 0 9.393 5.621 13.633 +J1S CHA CHA C C1 0 12.786 2.485 14.959 +J1S C4A C4A C CR5 0 12.090 1.323 15.369 +J1S NA NA N NRD5 1 10.795 1.175 15.221 +J1S C3A C3A C CR5 0 12.660 0.149 16.052 +J1S C6A C6A C CH3 0 14.098 -0.009 16.471 +J1S C2A C2A C CR5 0 11.648 -0.741 16.201 +J1S C5A C5A C CH3 0 11.744 -2.118 16.804 +J1S C1A C1A C CT 0 10.349 -0.162 15.660 +J1S CAA CAA C CH3 0 9.947 -0.851 14.354 +J1S C4D C4D C CT 0 9.156 0.196 16.635 +J1S ND ND N NRD5 1 8.547 1.360 15.963 +J1S CAD CAD C CH3 0 9.566 0.735 18.007 +J1S C3D C3D C CR5 0 7.953 -0.726 16.766 +J1S C6D C6D C CH3 0 8.020 -2.090 17.398 +J1S C2D C2D C CR5 0 6.844 -0.134 16.260 +J1S C5D C5D C CH3 0 5.453 -0.706 16.189 +J1S C1D C1D C CR5 0 7.252 1.209 15.812 +J1S CHC CHC C C1 0 6.418 2.206 15.252 +J1S C4C C4C C CR5 0 6.791 3.454 14.663 +J1S C3C C3C C CR5 0 6.019 4.469 14.155 +J1S CMC CMC C CH3 0 4.514 4.524 14.119 +J1S NC NC N NRD5 1 8.095 3.780 14.508 +J1S C1C C1C C CR5 0 8.161 4.995 13.923 +J1S C2C C2C C CR5 0 6.873 5.442 13.703 +J1S CAC CAC C CH2 0 6.495 6.753 13.064 +J1S CBD CBD C CH2 0 6.410 6.695 11.542 +J1S CGD CGD C C 0 6.036 8.017 10.876 +J1S O2C O2C O OC -1 4.825 8.317 10.809 +J1S O1C O1C O O 0 6.959 8.731 10.432 +J1S H2 H2 H H 0 12.735 8.961 13.655 +J1S H3 H3 H H 0 12.752 7.879 14.818 +J1S H4 H4 H H 0 11.395 7.303 12.397 +J1S H5 H5 H H 0 12.950 7.099 12.463 +J1S H6 H6 H H 0 14.844 4.439 14.473 +J1S H7 H7 H H 0 14.598 5.959 14.134 +J1S H8 H8 H H 0 14.674 4.893 12.966 +J1S H9 H9 H H 0 9.337 6.485 13.250 +J1S H10 H10 H H 0 13.731 2.451 15.027 +J1S H11 H11 H H 0 14.148 -0.496 17.306 +J1S H12 H12 H H 0 14.504 0.861 16.596 +J1S H13 H13 H H 0 14.584 -0.493 15.786 +J1S H14 H14 H H 0 12.536 -2.565 16.478 +J1S H15 H15 H H 0 10.968 -2.641 16.563 +J1S H16 H16 H H 0 11.792 -2.046 17.768 +J1S H17 H17 H H 0 9.631 -1.732 14.541 +J1S H18 H18 H H 0 10.703 -0.905 13.773 +J1S H19 H19 H H 0 9.256 -0.353 13.926 +J1S H20 H20 H H 0 9.986 0.043 18.511 +J1S H21 H21 H H 0 8.793 1.043 18.475 +J1S H22 H22 H H 0 10.176 1.460 17.898 +J1S H23 H23 H H 0 8.922 -2.285 17.674 +J1S H24 H24 H H 0 7.731 -2.758 16.761 +J1S H25 H25 H H 0 7.441 -2.117 18.172 +J1S H26 H26 H H 0 5.492 -1.643 15.946 +J1S H27 H27 H H 0 4.935 -0.235 15.520 +J1S H28 H28 H H 0 5.021 -0.615 17.051 +J1S H29 H29 H H 0 5.486 2.036 15.281 +J1S H30 H30 H H 0 4.148 3.628 14.192 +J1S H31 H31 H H 0 4.216 4.915 13.282 +J1S H32 H32 H H 0 4.190 5.063 14.859 +J1S H33 H33 H H 0 5.631 7.059 13.417 +J1S H34 H34 H H 0 7.154 7.437 13.314 +J1S H35 H35 H H 0 7.281 6.402 11.187 +J1S H36 H36 H H 0 5.744 6.016 11.287 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J1S O1B O(CCO) +J1S CGB C(CCHH)(O)2 +J1S O2B O(CCO) +J1S CBB C(CC[5a]HH)(COO)(H)2 +J1S CAB C(C[5a]C[5a]2)(CCHH)(H)2 +J1S C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +J1S C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +J1S CMB C(C[5a]C[5a]2)(H)3 +J1S C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +J1S NB N[5a](C[5a]C[5a]C)2{2|C<4>} +J1S C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +J1S CHB C(C[5a]C[5a]N[5a])2(H) +J1S CHA C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +J1S C4A C[5](C[5]C[5]C)(N[5]C[5])(CC[5a]H){3|C<4>} +J1S NA N[5](C[5]C[5]2C)(C[5]C[5]C){1|C<3>,1|N<2>,3|C<4>} +J1S C3A C[5](C[5]C[5]C)(C[5]N[5]C)(CH3){2|C<4>} +J1S C6A C(C[5]C[5]2)(H)3 +J1S C2A C[5](C[5]C[5]N[5]C)(C[5]C[5]C)(CH3){1|C<4>,1|N<2>,2|C<3>} +J1S C5A C(C[5]C[5]2)(H)3 +J1S C1A C[5](C[5]C[5]N[5]C)(C[5]C[5]C)(N[5]C[5])(CH3){2|C<4>,3|C<3>} +J1S CAA C(C[5]C[5]2N[5])(H)3 +J1S C4D C[5](C[5]C[5]N[5]C)(C[5]C[5]C)(N[5]C[5])(CH3){2|C<4>,3|C<3>} +J1S ND N[5](C[5]C[5]2C)(C[5]C[5]C){1|C<3>,1|N<2>,3|C<4>} +J1S CAD C(C[5]C[5]2N[5])(H)3 +J1S C3D C[5](C[5]C[5]N[5]C)(C[5]C[5]C)(CH3){1|C<4>,1|N<2>,2|C<3>} +J1S C6D C(C[5]C[5]2)(H)3 +J1S C2D C[5](C[5]C[5]C)(C[5]N[5]C)(CH3){2|C<4>} +J1S C5D C(C[5]C[5]2)(H)3 +J1S C1D C[5](C[5]C[5]C)(N[5]C[5])(CC[5a]H){3|C<4>} +J1S CHC C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +J1S C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +J1S C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +J1S CMC C(C[5a]C[5a]2)(H)3 +J1S NC N[5a](C[5a]C[5a]C)2{2|C<4>} +J1S C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +J1S C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +J1S CAC C(C[5a]C[5a]2)(CCHH)(H)2 +J1S CBD C(CC[5a]HH)(COO)(H)2 +J1S CGD C(CCHH)(O)2 +J1S O2C O(CCO) +J1S O1C O(CCO) +J1S H2 H(CCCH) +J1S H3 H(CCCH) +J1S H4 H(CC[5a]CH) +J1S H5 H(CC[5a]CH) +J1S H6 H(CC[5a]HH) +J1S H7 H(CC[5a]HH) +J1S H8 H(CC[5a]HH) +J1S H9 H(CC[5a]2) +J1S H10 H(CC[5a]C[5]) +J1S H11 H(CC[5]HH) +J1S H12 H(CC[5]HH) +J1S H13 H(CC[5]HH) +J1S H14 H(CC[5]HH) +J1S H15 H(CC[5]HH) +J1S H16 H(CC[5]HH) +J1S H17 H(CC[5]HH) +J1S H18 H(CC[5]HH) +J1S H19 H(CC[5]HH) +J1S H20 H(CC[5]HH) +J1S H21 H(CC[5]HH) +J1S H22 H(CC[5]HH) +J1S H23 H(CC[5]HH) +J1S H24 H(CC[5]HH) +J1S H25 H(CC[5]HH) +J1S H26 H(CC[5]HH) +J1S H27 H(CC[5]HH) +J1S H28 H(CC[5]HH) +J1S H29 H(CC[5a]C[5]) +J1S H30 H(CC[5a]HH) +J1S H31 H(CC[5a]HH) +J1S H32 H(CC[5a]HH) +J1S H33 H(CC[5a]CH) +J1S H34 H(CC[5a]CH) +J1S H35 H(CCCH) +J1S H36 H(CCCH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +J1S NB CO SINGLE n 1.96 0.05 1.96 0.05 +J1S NC CO SINGLE n 1.96 0.05 1.96 0.05 +J1S CO NA SINGLE n 1.96 0.05 1.96 0.05 +J1S CO ND SINGLE n 1.96 0.05 1.96 0.05 +J1S CGD O1C DOUBLE n 1.249 0.0161 1.249 0.0161 +J1S CGD O2C SINGLE n 1.249 0.0161 1.249 0.0161 +J1S CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +J1S CAC CBD SINGLE n 1.526 0.0100 1.526 0.0100 +J1S CAB C3B SINGLE n 1.502 0.0100 1.502 0.0100 +J1S CBB CAB SINGLE n 1.526 0.0100 1.526 0.0100 +J1S C2C CAC SINGLE n 1.502 0.0100 1.502 0.0100 +J1S CGB O2B DOUBLE n 1.249 0.0161 1.249 0.0161 +J1S C3B C4B SINGLE y 1.374 0.0147 1.374 0.0147 +J1S C3B C2B DOUBLE y 1.361 0.0149 1.361 0.0149 +J1S C4B CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +J1S CHB C1C SINGLE n 1.393 0.0200 1.393 0.0200 +J1S C1C C2C SINGLE y 1.374 0.0147 1.374 0.0147 +J1S C3C C2C DOUBLE y 1.361 0.0149 1.361 0.0149 +J1S NB C4B SINGLE y 1.350 0.0200 1.350 0.0200 +J1S C2B CMB SINGLE n 1.501 0.0106 1.501 0.0106 +J1S NC C1C DOUBLE y 1.350 0.0200 1.350 0.0200 +J1S C2B C1B SINGLE y 1.361 0.0165 1.361 0.0165 +J1S CGB CBB SINGLE n 1.526 0.0100 1.526 0.0100 +J1S O1B CGB SINGLE n 1.249 0.0161 1.249 0.0161 +J1S C3C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +J1S C4C C3C SINGLE y 1.361 0.0165 1.361 0.0165 +J1S C1B NB SINGLE y 1.350 0.0200 1.350 0.0200 +J1S C1A CAA SINGLE n 1.522 0.0100 1.522 0.0100 +J1S C1B CHA DOUBLE n 1.411 0.0200 1.411 0.0200 +J1S C4C NC SINGLE y 1.350 0.0200 1.350 0.0200 +J1S CHC C4C DOUBLE n 1.411 0.0200 1.411 0.0200 +J1S CHA C4A SINGLE n 1.391 0.0200 1.391 0.0200 +J1S C1D CHC SINGLE n 1.391 0.0200 1.391 0.0200 +J1S C4A NA DOUBLE n 1.317 0.0200 1.317 0.0200 +J1S NA C1A SINGLE n 1.473 0.0121 1.473 0.0121 +J1S C4A C3A SINGLE n 1.449 0.0200 1.449 0.0200 +J1S ND C1D DOUBLE n 1.317 0.0200 1.317 0.0200 +J1S C4D ND SINGLE n 1.473 0.0121 1.473 0.0121 +J1S C2D C1D SINGLE n 1.449 0.0200 1.449 0.0200 +J1S C2A C1A SINGLE n 1.510 0.0100 1.510 0.0100 +J1S C1A C4D SINGLE n 1.551 0.0147 1.551 0.0147 +J1S C3A C6A SINGLE n 1.493 0.0122 1.493 0.0122 +J1S C3A C2A DOUBLE n 1.346 0.0100 1.346 0.0100 +J1S C2A C5A SINGLE n 1.498 0.0100 1.498 0.0100 +J1S C2D C5D SINGLE n 1.493 0.0122 1.493 0.0122 +J1S C3D C2D DOUBLE n 1.346 0.0100 1.346 0.0100 +J1S C4D C3D SINGLE n 1.510 0.0100 1.510 0.0100 +J1S C4D CAD SINGLE n 1.522 0.0100 1.522 0.0100 +J1S C3D C6D SINGLE n 1.498 0.0100 1.498 0.0100 +J1S CBB H2 SINGLE n 1.092 0.0100 0.985 0.0125 +J1S CBB H3 SINGLE n 1.092 0.0100 0.985 0.0125 +J1S CAB H4 SINGLE n 1.092 0.0100 0.983 0.0149 +J1S CAB H5 SINGLE n 1.092 0.0100 0.983 0.0149 +J1S CMB H6 SINGLE n 1.092 0.0100 0.971 0.0135 +J1S CMB H7 SINGLE n 1.092 0.0100 0.971 0.0135 +J1S CMB H8 SINGLE n 1.092 0.0100 0.971 0.0135 +J1S CHB H9 SINGLE n 1.085 0.0150 0.948 0.0107 +J1S CHA H10 SINGLE n 1.085 0.0150 0.953 0.0193 +J1S C6A H11 SINGLE n 1.092 0.0100 0.969 0.0149 +J1S C6A H12 SINGLE n 1.092 0.0100 0.969 0.0149 +J1S C6A H13 SINGLE n 1.092 0.0100 0.969 0.0149 +J1S C5A H14 SINGLE n 1.092 0.0100 0.967 0.0151 +J1S C5A H15 SINGLE n 1.092 0.0100 0.967 0.0151 +J1S C5A H16 SINGLE n 1.092 0.0100 0.967 0.0151 +J1S CAA H17 SINGLE n 1.092 0.0100 0.954 0.0200 +J1S CAA H18 SINGLE n 1.092 0.0100 0.954 0.0200 +J1S CAA H19 SINGLE n 1.092 0.0100 0.954 0.0200 +J1S CAD H20 SINGLE n 1.092 0.0100 0.954 0.0200 +J1S CAD H21 SINGLE n 1.092 0.0100 0.954 0.0200 +J1S CAD H22 SINGLE n 1.092 0.0100 0.954 0.0200 +J1S C6D H23 SINGLE n 1.092 0.0100 0.967 0.0151 +J1S C6D H24 SINGLE n 1.092 0.0100 0.967 0.0151 +J1S C6D H25 SINGLE n 1.092 0.0100 0.967 0.0151 +J1S C5D H26 SINGLE n 1.092 0.0100 0.969 0.0149 +J1S C5D H27 SINGLE n 1.092 0.0100 0.969 0.0149 +J1S C5D H28 SINGLE n 1.092 0.0100 0.969 0.0149 +J1S CHC H29 SINGLE n 1.085 0.0150 0.953 0.0193 +J1S CMC H30 SINGLE n 1.092 0.0100 0.971 0.0135 +J1S CMC H31 SINGLE n 1.092 0.0100 0.971 0.0135 +J1S CMC H32 SINGLE n 1.092 0.0100 0.971 0.0135 +J1S CAC H33 SINGLE n 1.092 0.0100 0.983 0.0149 +J1S CAC H34 SINGLE n 1.092 0.0100 0.983 0.0149 +J1S CBD H35 SINGLE n 1.092 0.0100 0.985 0.0125 +J1S CBD H36 SINGLE n 1.092 0.0100 0.985 0.0125 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +J1S CO NB C4B 127.3755 5.0 +J1S CO NB C1B 127.3755 5.0 +J1S CO NC C1C 127.3755 5.0 +J1S CO NC C4C 127.3755 5.0 +J1S CO NA C4A 125.9360 5.0 +J1S CO NA C1A 125.9360 5.0 +J1S CO ND C1D 125.9360 5.0 +J1S CO ND C4D 125.9360 5.0 +J1S O2B CGB CBB 117.968 3.00 +J1S O2B CGB O1B 124.063 1.82 +J1S CBB CGB O1B 117.968 3.00 +J1S CAB CBB CGB 114.716 3.00 +J1S CAB CBB H2 108.790 1.50 +J1S CAB CBB H3 108.790 1.50 +J1S CGB CBB H2 108.586 1.50 +J1S CGB CBB H3 108.586 1.50 +J1S H2 CBB H3 107.505 1.50 +J1S C3B CAB CBB 113.932 3.00 +J1S C3B CAB H4 109.001 1.50 +J1S C3B CAB H5 109.001 1.50 +J1S CBB CAB H4 108.631 1.50 +J1S CBB CAB H5 108.631 1.50 +J1S H4 CAB H5 107.419 2.31 +J1S CAB C3B C4B 125.377 3.00 +J1S CAB C3B C2B 125.990 1.50 +J1S C4B C3B C2B 108.632 3.00 +J1S C3B C2B CMB 124.744 3.00 +J1S C3B C2B C1B 108.632 3.00 +J1S CMB C2B C1B 126.624 1.50 +J1S C2B CMB H6 109.572 1.50 +J1S C2B CMB H7 109.572 1.50 +J1S C2B CMB H8 109.572 1.50 +J1S H6 CMB H7 109.322 1.87 +J1S H6 CMB H8 109.322 1.87 +J1S H7 CMB H8 109.322 1.87 +J1S C2B C1B NB 108.743 1.50 +J1S C2B C1B CHA 128.506 3.00 +J1S NB C1B CHA 122.751 3.00 +J1S C4B NB C1B 105.249 3.00 +J1S C3B C4B CHB 128.506 3.00 +J1S C3B C4B NB 108.743 1.50 +J1S CHB C4B NB 122.751 3.00 +J1S C4B CHB C1C 124.237 3.00 +J1S C4B CHB H9 117.882 3.00 +J1S C1C CHB H9 117.882 3.00 +J1S C1B CHA C4A 127.798 1.50 +J1S C1B CHA H10 115.960 3.00 +J1S C4A CHA H10 116.242 1.50 +J1S CHA C4A NA 124.373 3.00 +J1S CHA C4A C3A 124.661 1.50 +J1S NA C4A C3A 110.965 3.00 +J1S C4A NA C1A 108.128 3.00 +J1S C4A C3A C6A 125.299 1.50 +J1S C4A C3A C2A 107.506 3.00 +J1S C6A C3A C2A 127.194 1.77 +J1S C3A C6A H11 109.573 1.50 +J1S C3A C6A H12 109.573 1.50 +J1S C3A C6A H13 109.573 1.50 +J1S H11 C6A H12 109.306 2.10 +J1S H11 C6A H13 109.306 2.10 +J1S H12 C6A H13 109.306 2.10 +J1S C1A C2A C3A 110.429 3.00 +J1S C1A C2A C5A 122.267 3.00 +J1S C3A C2A C5A 127.316 2.08 +J1S C2A C5A H14 109.597 1.50 +J1S C2A C5A H15 109.597 1.50 +J1S C2A C5A H16 109.597 1.50 +J1S H14 C5A H15 109.306 2.10 +J1S H14 C5A H16 109.306 2.10 +J1S H15 C5A H16 109.306 2.10 +J1S CAA C1A NA 109.659 3.00 +J1S CAA C1A C2A 111.549 3.00 +J1S CAA C1A C4D 113.530 3.00 +J1S NA C1A C2A 104.553 3.00 +J1S NA C1A C4D 108.813 3.00 +J1S C2A C1A C4D 112.049 3.00 +J1S C1A CAA H17 109.669 1.50 +J1S C1A CAA H18 109.669 1.50 +J1S C1A CAA H19 109.669 1.50 +J1S H17 CAA H18 109.496 2.13 +J1S H17 CAA H19 109.496 2.13 +J1S H18 CAA H19 109.496 2.13 +J1S ND C4D C1A 108.813 3.00 +J1S ND C4D C3D 104.553 3.00 +J1S ND C4D CAD 109.659 3.00 +J1S C1A C4D C3D 112.049 3.00 +J1S C1A C4D CAD 113.530 3.00 +J1S C3D C4D CAD 111.549 3.00 +J1S C1D ND C4D 108.128 3.00 +J1S C4D CAD H20 109.669 1.50 +J1S C4D CAD H21 109.669 1.50 +J1S C4D CAD H22 109.669 1.50 +J1S H20 CAD H21 109.496 2.13 +J1S H20 CAD H22 109.496 2.13 +J1S H21 CAD H22 109.496 2.13 +J1S C2D C3D C4D 110.429 3.00 +J1S C2D C3D C6D 127.316 2.08 +J1S C4D C3D C6D 122.267 3.00 +J1S C3D C6D H23 109.597 1.50 +J1S C3D C6D H24 109.597 1.50 +J1S C3D C6D H25 109.597 1.50 +J1S H23 C6D H24 109.306 2.10 +J1S H23 C6D H25 109.306 2.10 +J1S H24 C6D H25 109.306 2.10 +J1S C1D C2D C5D 125.299 1.50 +J1S C1D C2D C3D 107.506 3.00 +J1S C5D C2D C3D 127.194 1.77 +J1S C2D C5D H26 109.573 1.50 +J1S C2D C5D H27 109.573 1.50 +J1S C2D C5D H28 109.573 1.50 +J1S H26 C5D H27 109.306 2.10 +J1S H26 C5D H28 109.306 2.10 +J1S H27 C5D H28 109.306 2.10 +J1S CHC C1D ND 124.373 3.00 +J1S CHC C1D C2D 124.661 1.50 +J1S ND C1D C2D 110.965 3.00 +J1S C4C CHC C1D 127.798 1.50 +J1S C4C CHC H29 115.960 3.00 +J1S C1D CHC H29 116.242 1.50 +J1S C3C C4C NC 108.743 1.50 +J1S C3C C4C CHC 128.506 3.00 +J1S NC C4C CHC 122.751 3.00 +J1S C2C C3C CMC 124.744 3.00 +J1S C2C C3C C4C 108.632 3.00 +J1S CMC C3C C4C 126.624 1.50 +J1S C3C CMC H30 109.572 1.50 +J1S C3C CMC H31 109.572 1.50 +J1S C3C CMC H32 109.572 1.50 +J1S H30 CMC H31 109.322 1.87 +J1S H30 CMC H32 109.322 1.87 +J1S H31 CMC H32 109.322 1.87 +J1S C1C NC C4C 105.249 3.00 +J1S CHB C1C C2C 128.506 3.00 +J1S CHB C1C NC 122.751 3.00 +J1S C2C C1C NC 108.743 1.50 +J1S CAC C2C C1C 125.377 3.00 +J1S CAC C2C C3C 125.990 1.50 +J1S C1C C2C C3C 108.632 3.00 +J1S CBD CAC C2C 113.932 3.00 +J1S CBD CAC H33 108.631 1.50 +J1S CBD CAC H34 108.631 1.50 +J1S C2C CAC H33 109.001 1.50 +J1S C2C CAC H34 109.001 1.50 +J1S H33 CAC H34 107.419 2.31 +J1S CGD CBD CAC 114.716 3.00 +J1S CGD CBD H35 108.586 1.50 +J1S CGD CBD H36 108.586 1.50 +J1S CAC CBD H35 108.790 1.50 +J1S CAC CBD H36 108.790 1.50 +J1S H35 CBD H36 107.505 1.50 +J1S O1C CGD O2C 124.063 1.82 +J1S O1C CGD CBD 117.968 3.00 +J1S O2C CGD CBD 117.968 3.00 +J1S NB CO NC 89.12 6.27 +J1S NB CO NA 89.12 6.27 +J1S NB CO ND 165.51 10.31 +J1S NC CO NA 165.51 10.31 +J1S NC CO ND 89.12 6.27 +J1S NA CO ND 89.12 6.27 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +J1S sp2_sp2_1 C3B C4B CHB C1C 180.000 5.0 2 +J1S sp2_sp2_2 C2C C1C CHB C4B 180.000 5.0 2 +J1S sp2_sp2_3 NA C4A CHA C1B 0.000 5.0 2 +J1S sp2_sp2_4 CHA C4A NA C1A 180.000 5.0 1 +J1S sp2_sp2_5 C6A C3A C4A CHA 0.000 5.0 1 +J1S sp2_sp3_1 C4A NA C1A CAA 120.000 20.0 6 +J1S sp2_sp3_2 C4A C3A C6A H11 150.000 20.0 6 +J1S sp2_sp2_6 C5A C2A C3A C6A 0.000 5.0 1 +J1S sp2_sp3_3 C1A C2A C5A H14 150.000 20.0 6 +J1S sp2_sp3_4 C5A C2A C1A CAA -60.000 20.0 6 +J1S sp3_sp3_1 NA C1A CAA H17 180.000 10.0 3 +J1S sp3_sp3_2 CAA C1A C4D CAD 60.000 10.0 3 +J1S sp2_sp3_5 O2B CGB CBB CAB 120.000 20.0 6 +J1S sp2_sp3_6 C1D ND C4D CAD -120.000 20.0 6 +J1S sp3_sp3_3 ND C4D CAD H20 180.000 10.0 3 +J1S sp2_sp3_7 C6D C3D C4D CAD 60.000 20.0 6 +J1S sp2_sp2_7 CHC C1D ND C4D 180.000 5.0 1 +J1S sp2_sp3_8 C2D C3D C6D H23 150.000 20.0 6 +J1S sp2_sp2_8 C5D C2D C3D C6D 0.000 5.0 1 +J1S sp2_sp3_9 C1D C2D C5D H26 150.000 20.0 6 +J1S sp2_sp2_9 CHC C1D C2D C5D 0.000 5.0 1 +J1S sp2_sp2_10 ND C1D CHC C4C 0.000 5.0 2 +J1S sp2_sp2_11 C3C C4C CHC C1D 180.000 5.0 2 +J1S const_0 CMC C3C C4C CHC 0.000 0.0 1 +J1S const_1 CHC C4C NC C1C 180.000 0.0 1 +J1S sp2_sp3_10 C2C C3C CMC H30 150.000 20.0 6 +J1S const_2 CAC C2C C3C CMC 0.000 0.0 1 +J1S const_3 CHB C1C NC C4C 180.000 0.0 1 +J1S const_4 CHB C1C C2C CAC 0.000 0.0 1 +J1S sp2_sp3_11 C1C C2C CAC CBD -90.000 20.0 6 +J1S sp3_sp3_4 C2C CAC CBD CGD 180.000 10.0 3 +J1S sp2_sp3_12 O1C CGD CBD CAC 120.000 20.0 6 +J1S sp3_sp3_5 C3B CAB CBB CGB 180.000 10.0 3 +J1S sp2_sp3_13 C4B C3B CAB CBB -90.000 20.0 6 +J1S const_5 CAB C3B C4B CHB 0.000 0.0 1 +J1S const_6 CMB C2B C3B CAB 0.000 0.0 1 +J1S sp2_sp3_14 C3B C2B CMB H6 150.000 20.0 6 +J1S const_7 CHA C1B C2B CMB 0.000 0.0 1 +J1S sp2_sp2_12 C2B C1B CHA C4A 180.000 5.0 2 +J1S const_8 CHA C1B NB C4B 180.000 0.0 1 +J1S const_9 CHB C4B NB C1B 180.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +J1S chir_1 C1A NA C4D C2A positive +J1S chir_2 C4D ND C1A C3D positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +J1S plan-14 CO 0.060 +J1S plan-14 NB 0.060 +J1S plan-14 C4B 0.060 +J1S plan-14 C1B 0.060 +J1S plan-15 CO 0.060 +J1S plan-15 NC 0.060 +J1S plan-15 C1C 0.060 +J1S plan-15 C4C 0.060 +J1S plan-16 CO 0.060 +J1S plan-16 NA 0.060 +J1S plan-16 C4A 0.060 +J1S plan-16 C1A 0.060 +J1S plan-17 CO 0.060 +J1S plan-17 ND 0.060 +J1S plan-17 C1D 0.060 +J1S plan-17 C4D 0.060 +J1S plan-1 C1B 0.020 +J1S plan-1 C2B 0.020 +J1S plan-1 C3B 0.020 +J1S plan-1 C4B 0.020 +J1S plan-1 CAB 0.020 +J1S plan-1 CHA 0.020 +J1S plan-1 CHB 0.020 +J1S plan-1 CMB 0.020 +J1S plan-1 NB 0.020 +J1S plan-2 C1C 0.020 +J1S plan-2 C2C 0.020 +J1S plan-2 C3C 0.020 +J1S plan-2 C4C 0.020 +J1S plan-2 CAC 0.020 +J1S plan-2 CHB 0.020 +J1S plan-2 CHC 0.020 +J1S plan-2 CMC 0.020 +J1S plan-2 NC 0.020 +J1S plan-3 CBB 0.020 +J1S plan-3 CGB 0.020 +J1S plan-3 O1B 0.020 +J1S plan-3 O2B 0.020 +J1S plan-4 C1C 0.020 +J1S plan-4 C4B 0.020 +J1S plan-4 CHB 0.020 +J1S plan-4 H9 0.020 +J1S plan-5 C1B 0.020 +J1S plan-5 C4A 0.020 +J1S plan-5 CHA 0.020 +J1S plan-5 H10 0.020 +J1S plan-6 C3A 0.020 +J1S plan-6 C4A 0.020 +J1S plan-6 CHA 0.020 +J1S plan-6 NA 0.020 +J1S plan-7 C2A 0.020 +J1S plan-7 C3A 0.020 +J1S plan-7 C4A 0.020 +J1S plan-7 C6A 0.020 +J1S plan-8 C1A 0.020 +J1S plan-8 C2A 0.020 +J1S plan-8 C3A 0.020 +J1S plan-8 C5A 0.020 +J1S plan-9 C2D 0.020 +J1S plan-9 C3D 0.020 +J1S plan-9 C4D 0.020 +J1S plan-9 C6D 0.020 +J1S plan-10 C1D 0.020 +J1S plan-10 C2D 0.020 +J1S plan-10 C3D 0.020 +J1S plan-10 C5D 0.020 +J1S plan-11 C1D 0.020 +J1S plan-11 C2D 0.020 +J1S plan-11 CHC 0.020 +J1S plan-11 ND 0.020 +J1S plan-12 C1D 0.020 +J1S plan-12 C4C 0.020 +J1S plan-12 CHC 0.020 +J1S plan-12 H29 0.020 +J1S plan-13 CBD 0.020 +J1S plan-13 CGD 0.020 +J1S plan-13 O1C 0.020 +J1S plan-13 O2C 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +J1S ring-1 C3B YES +J1S ring-1 C2B YES +J1S ring-1 C1B YES +J1S ring-1 NB YES +J1S ring-1 C4B YES +J1S ring-2 C4A NO +J1S ring-2 NA NO +J1S ring-2 C3A NO +J1S ring-2 C2A NO +J1S ring-2 C1A NO +J1S ring-3 C4D NO +J1S ring-3 ND NO +J1S ring-3 C3D NO +J1S ring-3 C2D NO +J1S ring-3 C1D NO +J1S ring-4 C4C YES +J1S ring-4 C3C YES +J1S ring-4 NC YES +J1S ring-4 C1C YES +J1S ring-4 C2C YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J1S acedrg 311 'dictionary generator' +J1S 'acedrg_database' 12 'data source' +J1S rdkit 2019.09.1 'Chemoinformatics tool' +J1S servalcat 0.4.93 'optimization tool' +J1S metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/J2O.cif b/j/J2O.cif new file mode 100644 index 000000000..82655cd99 --- /dev/null +++ b/j/J2O.cif @@ -0,0 +1,239 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +J2O J2O 11-methyl-2-oxa-4-thia-6,7-diaza-3$l^{3}-auratricyclo[7.4.0.0^{3,7}]trideca-1(13),5,9,11-tetraen-5-amine NON-POLYMER 24 14 . + +data_comp_J2O +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +J2O AU1 AU1 AU AU 3.00 -21.813 34.976 61.512 +J2O O1 O1 O OC -1 -22.724 35.668 63.141 +J2O N2 N2 N N -1 -23.208 35.741 60.277 +J2O C3 C3 C CR6 0 -26.677 34.672 63.312 +J2O C4 C4 C CR16 0 -24.474 34.654 64.301 +J2O C9 C9 C CH3 0 -28.147 34.312 63.364 +J2O C10 C10 C CR6 0 -23.922 35.372 63.181 +J2O C11 C11 C CH2 0 -24.276 36.470 60.953 +J2O C12 C12 C CR16 0 -26.147 35.365 62.235 +J2O C13 C13 C C 0 -21.732 35.604 58.629 +J2O S3 S3 S S1 -1 -20.949 34.387 59.474 +J2O N6 N6 N N 0 -22.752 36.215 59.135 +J2O N7 N7 N NH2 0 -21.313 36.013 57.431 +J2O C17 C17 C CR16 0 -25.818 34.329 64.338 +J2O C25 C25 C CR6 0 -24.801 35.714 62.154 +J2O H1 H1 H H 0 -23.910 34.407 65.013 +J2O H2 H2 H H 0 -28.268 33.492 63.874 +J2O H3 H3 H H 0 -28.486 34.179 62.462 +J2O H4 H4 H H 0 -28.643 35.031 63.790 +J2O H5 H5 H H 0 -24.995 36.630 60.321 +J2O H13 H13 H H 0 -23.935 37.331 61.242 +J2O H6 H6 H H 0 -26.725 35.608 61.525 +J2O H9 H9 H H 0 -20.615 35.616 57.053 +J2O H10 H10 H H 0 -21.724 36.678 57.007 +J2O H12 H12 H H 0 -26.157 33.857 65.082 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J2O O1 O(C[6a]C[6a]2) +J2O N2 N(CC[6a]HH)(NC) +J2O C3 C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,1|C<4>,1|H<1>} +J2O C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|C<4>} +J2O C9 C(C[6a]C[6a]2)(H)3 +J2O C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|C<3>,2|H<1>} +J2O C11 C(C[6a]C[6a]2)(NN)(H)2 +J2O C12 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|O<1>} +J2O C13 C(NHH)(NN)(S) +J2O S3 S(CNN) +J2O N6 N(CNS)(NC) +J2O N7 N(CNS)(H)2 +J2O C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<1>} +J2O C25 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHHN){1|C<3>,1|C<4>,1|H<1>} +J2O H1 H(C[6a]C[6a]2) +J2O H2 H(CC[6a]HH) +J2O H3 H(CC[6a]HH) +J2O H4 H(CC[6a]HH) +J2O H5 H(CC[6a]HN) +J2O H13 H(CC[6a]HN) +J2O H6 H(C[6a]C[6a]2) +J2O H9 H(NCH) +J2O H10 H(NCH) +J2O H12 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +J2O S3 AU1 SINGLE n 2.31 0.04 2.31 0.04 +J2O N2 AU1 SINGLE n 2.04 0.05 2.04 0.05 +J2O AU1 O1 SINGLE n 1.99 0.02 1.99 0.02 +J2O C13 N7 SINGLE n 1.326 0.0200 1.326 0.0200 +J2O C13 N6 DOUBLE n 1.284 0.0200 1.284 0.0200 +J2O C13 S3 SINGLE n 1.674 0.0190 1.674 0.0190 +J2O N2 N6 SINGLE n 1.313 0.0200 1.313 0.0200 +J2O N2 C11 SINGLE n 1.460 0.0200 1.460 0.0200 +J2O C11 C25 SINGLE n 1.510 0.0100 1.510 0.0100 +J2O C12 C25 SINGLE y 1.391 0.0100 1.391 0.0100 +J2O C10 C25 DOUBLE y 1.391 0.0104 1.391 0.0104 +J2O C3 C12 DOUBLE y 1.386 0.0119 1.386 0.0119 +J2O O1 C10 SINGLE n 1.234 0.0100 1.234 0.0100 +J2O C4 C10 SINGLE y 1.438 0.0186 1.438 0.0186 +J2O C3 C9 SINGLE n 1.507 0.0200 1.507 0.0200 +J2O C3 C17 SINGLE y 1.384 0.0143 1.384 0.0143 +J2O C4 C17 DOUBLE y 1.385 0.0100 1.385 0.0100 +J2O C4 H1 SINGLE n 1.085 0.0150 0.941 0.0137 +J2O C9 H2 SINGLE n 1.092 0.0100 0.972 0.0144 +J2O C9 H3 SINGLE n 1.092 0.0100 0.972 0.0144 +J2O C9 H4 SINGLE n 1.092 0.0100 0.972 0.0144 +J2O C11 H5 SINGLE n 1.092 0.0100 0.970 0.0100 +J2O C11 H13 SINGLE n 1.092 0.0100 0.970 0.0100 +J2O C12 H6 SINGLE n 1.085 0.0150 0.947 0.0147 +J2O N7 H9 SINGLE n 1.013 0.0120 0.887 0.0200 +J2O N7 H10 SINGLE n 1.013 0.0120 0.887 0.0200 +J2O C17 H12 SINGLE n 1.085 0.0150 0.944 0.0143 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +J2O AU1 S3 C13 109.47 5.0 +J2O AU1 N2 N6 109.47 5.0 +J2O AU1 N2 C11 109.47 5.0 +J2O AU1 O1 C10 109.47 5.0 +J2O N6 N2 C11 115.082 2.82 +J2O C12 C3 C9 120.787 1.50 +J2O C12 C3 C17 118.393 1.50 +J2O C9 C3 C17 120.820 1.75 +J2O C10 C4 C17 120.688 1.50 +J2O C10 C4 H1 119.277 1.50 +J2O C17 C4 H1 120.034 1.50 +J2O C3 C9 H2 109.565 1.50 +J2O C3 C9 H3 109.565 1.50 +J2O C3 C9 H4 109.565 1.50 +J2O H2 C9 H3 109.334 1.91 +J2O H2 C9 H4 109.334 1.91 +J2O H3 C9 H4 109.334 1.91 +J2O C25 C10 O1 121.741 1.50 +J2O C25 C10 C4 116.249 1.50 +J2O O1 C10 C4 122.009 2.94 +J2O N2 C11 C25 111.666 1.96 +J2O N2 C11 H5 108.756 3.00 +J2O N2 C11 H13 108.756 3.00 +J2O C25 C11 H5 109.140 1.50 +J2O C25 C11 H13 109.140 1.50 +J2O H5 C11 H13 107.921 1.50 +J2O C25 C12 C3 122.606 1.50 +J2O C25 C12 H6 118.727 1.50 +J2O C3 C12 H6 118.667 1.50 +J2O N7 C13 N6 116.544 1.50 +J2O N7 C13 S3 121.167 3.00 +J2O N6 C13 S3 122.290 3.00 +J2O C13 N6 N2 116.319 3.00 +J2O C13 N7 H9 119.773 3.00 +J2O C13 N7 H10 119.773 3.00 +J2O H9 N7 H10 120.455 3.00 +J2O C3 C17 C4 122.323 1.50 +J2O C3 C17 H12 118.850 1.50 +J2O C4 C17 H12 118.828 1.50 +J2O C11 C25 C12 120.216 1.91 +J2O C11 C25 C10 120.043 2.16 +J2O C12 C25 C10 119.741 2.79 +J2O N2 AU1 S3 90.0 5.0 +J2O N2 AU1 O1 90.0 5.0 +J2O S3 AU1 O1 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +J2O sp2_sp2_1 C11 N2 N6 C13 180.000 5.0 2 +J2O sp2_sp3_1 N6 N2 C11 C25 120.000 20.0 6 +J2O const_0 C4 C17 C3 C9 180.000 0.0 1 +J2O sp2_sp3_2 C12 C3 C9 H2 150.000 20.0 6 +J2O const_1 C25 C12 C3 C9 180.000 0.0 1 +J2O const_2 C3 C17 C4 C10 0.000 0.0 1 +J2O const_3 O1 C10 C4 C17 180.000 0.0 1 +J2O const_4 O1 C10 C25 C11 0.000 0.0 1 +J2O sp2_sp3_3 C12 C25 C11 N2 -90.000 20.0 6 +J2O const_5 C3 C12 C25 C11 180.000 0.0 1 +J2O sp2_sp2_2 N7 C13 N6 N2 180.000 5.0 2 +J2O sp2_sp2_3 N6 C13 N7 H9 180.000 5.0 2 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +J2O plan-1 C10 0.020 +J2O plan-1 C11 0.020 +J2O plan-1 C12 0.020 +J2O plan-1 C17 0.020 +J2O plan-1 C25 0.020 +J2O plan-1 C3 0.020 +J2O plan-1 C4 0.020 +J2O plan-1 C9 0.020 +J2O plan-1 H1 0.020 +J2O plan-1 H12 0.020 +J2O plan-1 H6 0.020 +J2O plan-1 O1 0.020 +J2O plan-2 C13 0.020 +J2O plan-2 N6 0.020 +J2O plan-2 N7 0.020 +J2O plan-2 S3 0.020 +J2O plan-3 C13 0.020 +J2O plan-3 H10 0.020 +J2O plan-3 H9 0.020 +J2O plan-3 N7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +J2O ring-1 C3 YES +J2O ring-1 C4 YES +J2O ring-1 C10 YES +J2O ring-1 C12 YES +J2O ring-1 C17 YES +J2O ring-1 C25 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J2O acedrg 311 'dictionary generator' +J2O 'acedrg_database' 12 'data source' +J2O rdkit 2019.09.1 'Chemoinformatics tool' +J2O servalcat 0.4.93 'optimization tool' +J2O metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/J52.cif b/j/J52.cif new file mode 100644 index 000000000..abff2b2b8 --- /dev/null +++ b/j/J52.cif @@ -0,0 +1,90 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +J52 J52 dicyano-(oxidaniumylidynemethylnickelio)-(oxidanylidenemethylidene)iron NON-POLYMER 8 8 . + +data_comp_J52 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +J52 FE FE FE FE 4.00 244.449 76.360 37.211 +J52 NI NI NI NI 2.00 242.414 74.792 37.062 +J52 C1 C1 C C -1 245.211 76.310 35.614 +J52 N1 N1 N NSP 0 245.748 76.275 34.486 +J52 C2 C2 C C -1 244.577 78.125 37.217 +J52 N2 N2 N NSP 0 244.667 79.372 37.221 +J52 C3 C3 C C -2 246.042 76.242 37.974 +J52 O3 O3 O O 0 247.139 76.161 38.501 +J52 C C C C -2 241.817 75.357 35.261 +J52 O O O O 0 241.449 75.704 34.151 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J52 C1 C(N) +J52 N1 N(C) +J52 C2 C(N) +J52 N2 N(C) +J52 C3 C(O) +J52 O3 O(C) +J52 C C(O) +J52 O O(C) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +J52 FE C1 SINGLE n 1.77 0.03 1.77 0.03 +J52 FE C2 SINGLE n 1.77 0.03 1.77 0.03 +J52 FE C3 SINGLE n 1.77 0.03 1.77 0.03 +J52 NI C SINGLE n 1.98 0.18 1.98 0.18 +J52 C1 N1 TRIPLE n 1.250 0.0200 1.250 0.0200 +J52 C2 N2 TRIPLE n 1.250 0.0200 1.250 0.0200 +J52 C3 O3 DOUBLE n 1.220 0.0200 1.220 0.0200 +J52 C O DOUBLE n 1.220 0.0200 1.220 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +J52 FE C1 N1 180.00 5.0 +J52 FE C2 N2 180.00 5.0 +J52 FE C3 O3 180.00 5.0 +J52 NI C O 180.00 5.0 +J52 C1 FE C2 90.0 5.0 +J52 C1 FE C3 90.0 5.0 +J52 C2 FE C3 90.0 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J52 acedrg 311 'dictionary generator' +J52 'acedrg_database' 12 'data source' +J52 rdkit 2019.09.1 'Chemoinformatics tool' +J52 servalcat 0.4.93 'optimization tool' +J52 metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/J70.cif b/j/J70.cif new file mode 100644 index 000000000..3ec9627b7 --- /dev/null +++ b/j/J70.cif @@ -0,0 +1,518 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +J70 J70 Pt(diethylenetriamine)(2-(pyridin-4-ylmethyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone) NON-POLYMER 58 34 . + +data_comp_J70 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +J70 PT1 PT1 PT PT 0.00 -13.840 0.564 -8.494 +J70 N20 N20 N NR16 0 -8.364 2.335 2.803 +J70 C19 C19 C CR6 0 -8.318 1.087 2.233 +J70 O28 O28 O O 0 -8.287 0.109 2.972 +J70 C18 C18 C CR66 0 -8.306 0.957 0.756 +J70 C12 C12 C C 0 -8.341 2.116 -0.039 +J70 C11 C11 C C 0 -8.330 2.007 -1.448 +J70 C10 C10 C CR66 0 -8.365 3.172 -2.237 +J70 C9 C9 C CR16 0 -8.413 4.416 -1.612 +J70 C14 C14 C CR16 0 -8.423 4.518 -0.224 +J70 C13 C13 C CR66 0 -8.388 3.383 0.569 +J70 C21 C21 C CR6 0 -8.400 3.480 2.049 +J70 O27 O27 O O 0 -8.442 4.560 2.628 +J70 C22 C22 C CR6 0 -8.353 3.075 -3.713 +J70 O25 O25 O O 0 -8.405 4.073 -4.425 +J70 N23 N23 N NR6 0 -8.275 1.791 -4.282 +J70 C24 C24 C CR6 0 -8.273 0.606 -3.523 +J70 O26 O26 O O 0 -8.261 -0.488 -4.078 +J70 C15 C15 C CR66 0 -8.284 0.736 -2.049 +J70 C16 C16 C CR16 0 -8.249 -0.398 -1.241 +J70 C17 C17 C CR16 0 -8.260 -0.287 0.146 +J70 C35 C35 C CH2 0 -8.217 1.669 -5.763 +J70 C29 C29 C CR6 0 -9.555 1.389 -6.401 +J70 C30 C30 C CR16 0 -9.796 0.229 -7.121 +J70 C31 C31 C CR16 0 -11.040 0.028 -7.688 +J70 N32 N32 N NRD6 1 -12.049 0.894 -7.589 +J70 C33 C33 C CR16 0 -11.810 2.007 -6.896 +J70 C34 C34 C CR16 0 -10.598 2.294 -6.298 +J70 N3 N3 N N31 1 -15.605 0.220 -9.397 +J70 C2 C2 C CH2 0 -16.258 1.537 -9.514 +J70 C6 C6 C CH2 0 -15.247 2.554 -9.989 +J70 N4 N4 N N32 1 -14.034 2.473 -9.163 +J70 C5 C5 C CH2 0 -16.263 -0.806 -8.569 +J70 C1 C1 C CH2 0 -15.268 -1.888 -8.222 +J70 N7 N7 N N32 1 -14.031 -1.293 -7.693 +J70 H73 H73 H H 0 -8.372 2.402 3.680 +J70 H49 H49 H H 0 -8.436 5.202 -2.132 +J70 H50 H50 H H 0 -8.455 5.371 0.176 +J70 H71 H71 H H 0 -8.218 -1.254 -1.635 +J70 H72 H72 H H 0 -8.236 -1.069 0.674 +J70 H59 H59 H H 0 -7.842 2.486 -6.151 +J70 H58 H58 H H 0 -7.582 0.962 -6.007 +J70 H54 H54 H H 0 -9.120 -0.416 -7.223 +J70 H55 H55 H H 0 -11.188 -0.768 -8.172 +J70 H56 H56 H H 0 -12.508 2.634 -6.812 +J70 H57 H57 H H 0 -10.485 3.096 -5.821 +J70 H40 H40 H H 0 -15.490 -0.126 -10.257 +J70 H39 H39 H H 0 -17.003 1.482 -10.145 +J70 H38 H38 H H 0 -16.611 1.819 -8.643 +J70 H45 H45 H H 0 -15.630 3.457 -9.925 +J70 H46 H46 H H 0 -15.018 2.381 -10.929 +J70 H42 H42 H H 0 -13.334 2.770 -9.607 +J70 H41 H41 H H 0 -14.135 2.998 -8.463 +J70 H43 H43 H H 0 -17.019 -1.190 -9.058 +J70 H44 H44 H H 0 -16.603 -0.407 -7.740 +J70 H36 H36 H H 0 -15.059 -2.416 -9.025 +J70 H37 H37 H H 0 -15.654 -2.492 -7.550 +J70 H48 H48 H H 0 -14.102 -1.159 -6.825 +J70 H47 H47 H H 0 -13.340 -1.815 -7.850 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J70 N20 N[6](C[6]C[6,6a]O)2(H){3|C<3>} +J70 C19 C[6](C[6,6a]C[6,6a,6a]C[6a])(N[6]C[6]H)(O){1|H<1>,1|O<1>,3|C<3>} +J70 O28 O(C[6]C[6,6a]N[6]) +J70 C18 C[6,6a](C[6,6a,6a]C[6,6a,6a]C[6,6a])(C[6a]C[6a]H)(C[6]N[6]O){2|H<1>,4|C<3>} +J70 C12 C[6,6a,6a](C[6,6a,6a]C[6,6a]2)(C[6,6a]C[6a]C[6])2{1|N<3>,2|H<1>,2|O<1>,4|C<3>} +J70 C11 C[6,6a,6a](C[6,6a,6a]C[6,6a]2)(C[6,6a]C[6a]C[6])2{1|N<3>,2|H<1>,2|O<1>,4|C<3>} +J70 C10 C[6,6a](C[6,6a,6a]C[6,6a,6a]C[6,6a])(C[6a]C[6a]H)(C[6]N[6]O){1|C<4>,1|H<1>,4|C<3>} +J70 C9 C[6a](C[6,6a]C[6,6a,6a]C[6])(C[6a]C[6,6a]H)(H){1|N<3>,1|O<1>,3|C<3>} +J70 C14 C[6a](C[6,6a]C[6,6a,6a]C[6])(C[6a]C[6,6a]H)(H){1|N<3>,1|O<1>,3|C<3>} +J70 C13 C[6,6a](C[6,6a,6a]C[6,6a,6a]C[6,6a])(C[6a]C[6a]H)(C[6]N[6]O){2|H<1>,4|C<3>} +J70 C21 C[6](C[6,6a]C[6,6a,6a]C[6a])(N[6]C[6]H)(O){1|H<1>,1|O<1>,3|C<3>} +J70 O27 O(C[6]C[6,6a]N[6]) +J70 C22 C[6](C[6,6a]C[6,6a,6a]C[6a])(N[6]C[6]C)(O){1|H<1>,1|O<1>,3|C<3>} +J70 O25 O(C[6]C[6,6a]N[6]) +J70 N23 N[6](C[6]C[6,6a]O)2(CC[6a]HH){3|C<3>} +J70 C24 C[6](C[6,6a]C[6,6a,6a]C[6a])(N[6]C[6]C)(O){1|H<1>,1|O<1>,3|C<3>} +J70 O26 O(C[6]C[6,6a]N[6]) +J70 C15 C[6,6a](C[6,6a,6a]C[6,6a,6a]C[6,6a])(C[6a]C[6a]H)(C[6]N[6]O){1|C<4>,1|H<1>,4|C<3>} +J70 C16 C[6a](C[6,6a]C[6,6a,6a]C[6])(C[6a]C[6,6a]H)(H){1|N<3>,1|O<1>,3|C<3>} +J70 C17 C[6a](C[6,6a]C[6,6a,6a]C[6])(C[6a]C[6,6a]H)(H){1|N<3>,1|O<1>,3|C<3>} +J70 C35 C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +J70 C29 C[6a](C[6a]C[6a]H)2(CN[6]HH){1|N<2>,2|H<1>} +J70 C30 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +J70 C31 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +J70 N32 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +J70 C33 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +J70 C34 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +J70 N3 N(CCHH)2(H) +J70 C2 C(CHHN)(NCH)(H)2 +J70 C6 C(CHHN)(NHH)(H)2 +J70 N4 N(CCHH)(H)2 +J70 C5 C(CHHN)(NCH)(H)2 +J70 C1 C(CHHN)(NHH)(H)2 +J70 N7 N(CCHH)(H)2 +J70 H73 H(N[6]C[6]2) +J70 H49 H(C[6a]C[6,6a]C[6a]) +J70 H50 H(C[6a]C[6,6a]C[6a]) +J70 H71 H(C[6a]C[6,6a]C[6a]) +J70 H72 H(C[6a]C[6,6a]C[6a]) +J70 H59 H(CC[6a]N[6]H) +J70 H58 H(CC[6a]N[6]H) +J70 H54 H(C[6a]C[6a]2) +J70 H55 H(C[6a]C[6a]N[6a]) +J70 H56 H(C[6a]C[6a]N[6a]) +J70 H57 H(C[6a]C[6a]2) +J70 H40 H(NCC) +J70 H39 H(CCHN) +J70 H38 H(CCHN) +J70 H45 H(CCHN) +J70 H46 H(CCHN) +J70 H42 H(NCH) +J70 H41 H(NCH) +J70 H43 H(CCHN) +J70 H44 H(CCHN) +J70 H36 H(CCHN) +J70 H37 H(CCHN) +J70 H48 H(NCH) +J70 H47 H(NCH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +J70 N3 PT1 SINGLE n 2.02 0.03 2.02 0.03 +J70 N4 PT1 SINGLE n 2.02 0.03 2.02 0.03 +J70 PT1 N7 SINGLE n 2.02 0.03 2.02 0.03 +J70 PT1 N32 SINGLE n 2.02 0.03 2.02 0.03 +J70 C2 C6 SINGLE n 1.507 0.0200 1.507 0.0200 +J70 N3 C2 SINGLE n 1.470 0.0113 1.470 0.0113 +J70 C6 N4 SINGLE n 1.467 0.0200 1.467 0.0200 +J70 N3 C5 SINGLE n 1.470 0.0113 1.470 0.0113 +J70 C5 C1 SINGLE n 1.507 0.0200 1.507 0.0200 +J70 C1 N7 SINGLE n 1.467 0.0200 1.467 0.0200 +J70 C31 N32 SINGLE y 1.332 0.0156 1.332 0.0156 +J70 C30 C31 DOUBLE y 1.382 0.0100 1.382 0.0100 +J70 N32 C33 DOUBLE y 1.332 0.0156 1.332 0.0156 +J70 C29 C30 SINGLE y 1.385 0.0100 1.385 0.0100 +J70 C33 C34 SINGLE y 1.382 0.0100 1.382 0.0100 +J70 C29 C34 DOUBLE y 1.385 0.0100 1.385 0.0100 +J70 C35 C29 SINGLE n 1.506 0.0100 1.506 0.0100 +J70 N23 C35 SINGLE n 1.476 0.0100 1.476 0.0100 +J70 C22 O25 DOUBLE n 1.220 0.0136 1.220 0.0136 +J70 C22 N23 SINGLE n 1.398 0.0100 1.398 0.0100 +J70 N23 C24 SINGLE n 1.398 0.0100 1.398 0.0100 +J70 C24 O26 DOUBLE n 1.220 0.0136 1.220 0.0136 +J70 C10 C22 SINGLE n 1.474 0.0100 1.474 0.0100 +J70 C24 C15 SINGLE n 1.474 0.0100 1.474 0.0100 +J70 C10 C9 DOUBLE y 1.381 0.0200 1.381 0.0200 +J70 C11 C10 SINGLE y 1.407 0.0199 1.407 0.0199 +J70 C11 C15 DOUBLE y 1.407 0.0199 1.407 0.0199 +J70 C15 C16 SINGLE y 1.381 0.0200 1.381 0.0200 +J70 C9 C14 SINGLE y 1.393 0.0200 1.393 0.0200 +J70 C12 C11 SINGLE y 1.412 0.0131 1.412 0.0131 +J70 C16 C17 DOUBLE y 1.393 0.0200 1.393 0.0200 +J70 C14 C13 DOUBLE y 1.379 0.0200 1.379 0.0200 +J70 C12 C13 SINGLE y 1.408 0.0191 1.408 0.0191 +J70 C18 C12 DOUBLE y 1.408 0.0191 1.408 0.0191 +J70 C18 C17 SINGLE y 1.379 0.0200 1.379 0.0200 +J70 C13 C21 SINGLE n 1.476 0.0116 1.476 0.0116 +J70 C19 C18 SINGLE n 1.476 0.0116 1.476 0.0116 +J70 C21 O27 DOUBLE n 1.224 0.0100 1.224 0.0100 +J70 N20 C21 SINGLE n 1.366 0.0170 1.366 0.0170 +J70 N20 C19 SINGLE n 1.366 0.0170 1.366 0.0170 +J70 C19 O28 DOUBLE n 1.224 0.0100 1.224 0.0100 +J70 N20 H73 SINGLE n 1.013 0.0120 0.878 0.0200 +J70 C9 H49 SINGLE n 1.085 0.0150 0.943 0.0100 +J70 C14 H50 SINGLE n 1.085 0.0150 0.943 0.0100 +J70 C16 H71 SINGLE n 1.085 0.0150 0.943 0.0100 +J70 C17 H72 SINGLE n 1.085 0.0150 0.943 0.0100 +J70 C35 H59 SINGLE n 1.092 0.0100 0.980 0.0129 +J70 C35 H58 SINGLE n 1.092 0.0100 0.980 0.0129 +J70 C30 H54 SINGLE n 1.085 0.0150 0.940 0.0102 +J70 C31 H55 SINGLE n 1.085 0.0150 0.943 0.0157 +J70 C33 H56 SINGLE n 1.085 0.0150 0.943 0.0157 +J70 C34 H57 SINGLE n 1.085 0.0150 0.940 0.0102 +J70 N3 H40 SINGLE n 1.018 0.0520 0.927 0.0200 +J70 C2 H39 SINGLE n 1.092 0.0100 0.979 0.0178 +J70 C2 H38 SINGLE n 1.092 0.0100 0.979 0.0178 +J70 C6 H45 SINGLE n 1.092 0.0100 0.983 0.0200 +J70 C6 H46 SINGLE n 1.092 0.0100 0.983 0.0200 +J70 N4 H42 SINGLE n 1.018 0.0520 0.881 0.0200 +J70 N4 H41 SINGLE n 1.018 0.0520 0.881 0.0200 +J70 C5 H43 SINGLE n 1.092 0.0100 0.979 0.0178 +J70 C5 H44 SINGLE n 1.092 0.0100 0.979 0.0178 +J70 C1 H36 SINGLE n 1.092 0.0100 0.983 0.0200 +J70 C1 H37 SINGLE n 1.092 0.0100 0.983 0.0200 +J70 N7 H48 SINGLE n 1.018 0.0520 0.881 0.0200 +J70 N7 H47 SINGLE n 1.018 0.0520 0.881 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +J70 PT1 N3 C2 109.47 5.0 +J70 PT1 N3 C5 109.47 5.0 +J70 PT1 N3 H40 109.47 5.0 +J70 PT1 N4 C6 109.47 5.0 +J70 PT1 N4 H42 109.47 5.0 +J70 PT1 N4 H41 109.47 5.0 +J70 PT1 N7 C1 109.47 5.0 +J70 PT1 N7 H48 109.47 5.0 +J70 PT1 N7 H47 109.47 5.0 +J70 PT1 N32 C31 121.6160 5.0 +J70 PT1 N32 C33 121.6160 5.0 +J70 C21 N20 C19 120.836 3.00 +J70 C21 N20 H73 119.582 2.85 +J70 C19 N20 H73 119.582 2.85 +J70 C18 C19 N20 119.331 3.00 +J70 C18 C19 O28 121.365 1.50 +J70 N20 C19 O28 119.305 1.61 +J70 C12 C18 C17 119.961 1.50 +J70 C12 C18 C19 119.888 1.50 +J70 C17 C18 C19 120.152 1.50 +J70 C11 C12 C13 119.520 1.50 +J70 C11 C12 C18 119.520 1.50 +J70 C13 C12 C18 120.727 1.80 +J70 C10 C11 C15 120.469 1.80 +J70 C10 C11 C12 119.520 1.50 +J70 C15 C11 C12 119.520 1.50 +J70 C22 C10 C9 119.909 1.50 +J70 C22 C10 C11 120.130 1.50 +J70 C9 C10 C11 119.961 1.50 +J70 C10 C9 C14 120.519 1.50 +J70 C10 C9 H49 119.742 1.50 +J70 C14 C9 H49 119.739 1.50 +J70 C9 C14 C13 120.519 1.50 +J70 C9 C14 H50 119.739 1.50 +J70 C13 C14 H50 119.742 1.50 +J70 C14 C13 C12 119.961 1.50 +J70 C14 C13 C21 120.152 1.50 +J70 C12 C13 C21 119.888 1.50 +J70 C13 C21 O27 121.365 1.50 +J70 C13 C21 N20 119.331 3.00 +J70 O27 C21 N20 119.305 1.61 +J70 O25 C22 N23 120.006 1.50 +J70 O25 C22 C10 122.602 1.50 +J70 N23 C22 C10 117.392 1.50 +J70 C35 N23 C22 117.756 1.50 +J70 C35 N23 C24 117.756 1.50 +J70 C22 N23 C24 124.487 1.50 +J70 N23 C24 O26 120.006 1.50 +J70 N23 C24 C15 117.392 1.50 +J70 O26 C24 C15 122.602 1.50 +J70 C24 C15 C11 120.130 1.50 +J70 C24 C15 C16 119.909 1.50 +J70 C11 C15 C16 119.961 1.50 +J70 C15 C16 C17 120.519 1.50 +J70 C15 C16 H71 119.742 1.50 +J70 C17 C16 H71 119.739 1.50 +J70 C16 C17 C18 120.519 1.50 +J70 C16 C17 H72 119.739 1.50 +J70 C18 C17 H72 119.742 1.50 +J70 C29 C35 N23 112.704 2.49 +J70 C29 C35 H59 109.210 1.50 +J70 C29 C35 H58 109.210 1.50 +J70 N23 C35 H59 109.059 1.50 +J70 N23 C35 H58 109.059 1.50 +J70 H59 C35 H58 107.874 3.00 +J70 C30 C29 C34 117.382 1.50 +J70 C30 C29 C35 121.309 2.39 +J70 C34 C29 C35 121.309 2.39 +J70 C31 C30 C29 119.299 1.50 +J70 C31 C30 H54 120.318 1.50 +J70 C29 C30 H54 120.383 1.50 +J70 N32 C31 C30 123.626 1.50 +J70 N32 C31 H55 118.018 1.50 +J70 C30 C31 H55 118.356 1.50 +J70 C31 N32 C33 116.768 2.24 +J70 N32 C33 C34 123.626 1.50 +J70 N32 C33 H56 118.018 1.50 +J70 C34 C33 H56 118.356 1.50 +J70 C33 C34 C29 119.299 1.50 +J70 C33 C34 H57 120.318 1.50 +J70 C29 C34 H57 120.383 1.50 +J70 C2 N3 C5 113.957 2.11 +J70 C2 N3 H40 108.825 3.00 +J70 C5 N3 H40 108.825 3.00 +J70 C6 C2 N3 111.808 3.00 +J70 C6 C2 H39 108.842 3.00 +J70 C6 C2 H38 108.842 3.00 +J70 N3 C2 H39 109.389 1.62 +J70 N3 C2 H38 109.389 1.62 +J70 H39 C2 H38 107.969 1.50 +J70 C2 C6 N4 110.579 3.00 +J70 C2 C6 H45 109.610 1.50 +J70 C2 C6 H46 109.610 1.50 +J70 N4 C6 H45 109.017 2.84 +J70 N4 C6 H46 109.017 2.84 +J70 H45 C6 H46 107.773 2.83 +J70 C6 N4 H42 110.354 3.00 +J70 C6 N4 H41 110.354 3.00 +J70 H42 N4 H41 108.079 3.00 +J70 N3 C5 C1 111.808 3.00 +J70 N3 C5 H43 109.389 1.62 +J70 N3 C5 H44 109.389 1.62 +J70 C1 C5 H43 108.842 3.00 +J70 C1 C5 H44 108.842 3.00 +J70 H43 C5 H44 107.969 1.50 +J70 C5 C1 N7 110.579 3.00 +J70 C5 C1 H36 109.610 1.50 +J70 C5 C1 H37 109.610 1.50 +J70 N7 C1 H36 109.017 2.84 +J70 N7 C1 H37 109.017 2.84 +J70 H36 C1 H37 107.773 2.83 +J70 C1 N7 H48 110.354 3.00 +J70 C1 N7 H47 110.354 3.00 +J70 H48 N7 H47 108.079 3.00 +J70 N3 PT1 N7 90.01 6.28 +J70 N3 PT1 N4 90.01 6.28 +J70 N3 PT1 N32 180.0 5.03 +J70 N7 PT1 N4 180.0 5.03 +J70 N7 PT1 N32 90.01 6.28 +J70 N4 PT1 N32 90.01 6.28 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +J70 sp2_sp2_1 O28 C19 N20 C21 180.000 5.0 1 +J70 sp2_sp2_2 O27 C21 N20 C19 180.000 5.0 1 +J70 sp2_sp2_3 O25 C22 N23 C35 0.000 5.0 1 +J70 sp2_sp2_4 O26 C24 N23 C35 0.000 5.0 1 +J70 sp2_sp3_1 C22 N23 C35 C29 -90.000 20.0 6 +J70 sp2_sp2_5 C11 C15 C24 O26 180.000 5.0 1 +J70 const_0 C24 C15 C16 C17 180.000 0.0 1 +J70 const_1 C15 C16 C17 C18 0.000 0.0 1 +J70 sp2_sp2_6 C12 C18 C19 O28 180.000 5.0 1 +J70 sp2_sp3_2 C30 C29 C35 N23 -90.000 20.0 6 +J70 const_2 C35 C29 C30 C31 180.000 0.0 1 +J70 const_3 C35 C29 C34 C33 180.000 0.0 1 +J70 const_4 C29 C30 C31 N32 0.000 0.0 1 +J70 const_5 C30 C31 N32 C33 0.000 0.0 1 +J70 const_6 C34 C33 N32 C31 0.000 0.0 1 +J70 const_7 N32 C33 C34 C29 0.000 0.0 1 +J70 sp3_sp3_1 C6 C2 N3 C5 -60.000 10.0 3 +J70 sp3_sp3_2 C1 C5 N3 C2 180.000 10.0 3 +J70 sp3_sp3_3 N3 C2 C6 N4 180.000 10.0 3 +J70 sp3_sp3_4 C2 C6 N4 H42 180.000 10.0 3 +J70 sp3_sp3_5 N7 C1 C5 N3 180.000 10.0 3 +J70 sp3_sp3_6 C5 C1 N7 H48 180.000 10.0 3 +J70 const_8 C16 C17 C18 C12 0.000 0.0 1 +J70 const_9 C11 C12 C18 C17 0.000 0.0 1 +J70 const_10 C10 C11 C12 C13 0.000 0.0 1 +J70 const_11 C11 C12 C13 C14 0.000 0.0 1 +J70 const_12 C10 C11 C15 C24 0.000 0.0 1 +J70 const_13 C22 C10 C11 C15 0.000 0.0 1 +J70 sp2_sp2_7 C9 C10 C22 O25 0.000 5.0 1 +J70 const_14 C22 C10 C9 C14 180.000 0.0 1 +J70 const_15 C13 C14 C9 C10 0.000 0.0 1 +J70 const_16 C12 C13 C14 C9 0.000 0.0 1 +J70 sp2_sp2_8 C14 C13 C21 O27 0.000 5.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +J70 chir_1 N3 C2 C5 H40 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +J70 plan-10 PT1 0.060 +J70 plan-10 N32 0.060 +J70 plan-10 C31 0.060 +J70 plan-10 C33 0.060 +J70 plan-1 C10 0.020 +J70 plan-1 C11 0.020 +J70 plan-1 C12 0.020 +J70 plan-1 C13 0.020 +J70 plan-1 C15 0.020 +J70 plan-1 C16 0.020 +J70 plan-1 C17 0.020 +J70 plan-1 C18 0.020 +J70 plan-1 C19 0.020 +J70 plan-1 C24 0.020 +J70 plan-1 H71 0.020 +J70 plan-1 H72 0.020 +J70 plan-2 C29 0.020 +J70 plan-2 C30 0.020 +J70 plan-2 C31 0.020 +J70 plan-2 C33 0.020 +J70 plan-2 C34 0.020 +J70 plan-2 C35 0.020 +J70 plan-2 H54 0.020 +J70 plan-2 H55 0.020 +J70 plan-2 H56 0.020 +J70 plan-2 H57 0.020 +J70 plan-2 N32 0.020 +J70 plan-3 C10 0.020 +J70 plan-3 C11 0.020 +J70 plan-3 C12 0.020 +J70 plan-3 C13 0.020 +J70 plan-3 C14 0.020 +J70 plan-3 C15 0.020 +J70 plan-3 C18 0.020 +J70 plan-3 C21 0.020 +J70 plan-3 C22 0.020 +J70 plan-3 C9 0.020 +J70 plan-3 H49 0.020 +J70 plan-3 H50 0.020 +J70 plan-4 C19 0.020 +J70 plan-4 C21 0.020 +J70 plan-4 H73 0.020 +J70 plan-4 N20 0.020 +J70 plan-5 C18 0.020 +J70 plan-5 C19 0.020 +J70 plan-5 N20 0.020 +J70 plan-5 O28 0.020 +J70 plan-6 C13 0.020 +J70 plan-6 C21 0.020 +J70 plan-6 N20 0.020 +J70 plan-6 O27 0.020 +J70 plan-7 C10 0.020 +J70 plan-7 C22 0.020 +J70 plan-7 N23 0.020 +J70 plan-7 O25 0.020 +J70 plan-8 C22 0.020 +J70 plan-8 C24 0.020 +J70 plan-8 C35 0.020 +J70 plan-8 N23 0.020 +J70 plan-9 C15 0.020 +J70 plan-9 C24 0.020 +J70 plan-9 N23 0.020 +J70 plan-9 O26 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +J70 ring-1 N20 NO +J70 ring-1 C19 NO +J70 ring-1 C18 NO +J70 ring-1 C12 NO +J70 ring-1 C13 NO +J70 ring-1 C21 NO +J70 ring-2 C11 NO +J70 ring-2 C10 NO +J70 ring-2 C22 NO +J70 ring-2 N23 NO +J70 ring-2 C24 NO +J70 ring-2 C15 NO +J70 ring-3 C18 YES +J70 ring-3 C12 YES +J70 ring-3 C11 YES +J70 ring-3 C15 YES +J70 ring-3 C16 YES +J70 ring-3 C17 YES +J70 ring-4 C29 YES +J70 ring-4 C30 YES +J70 ring-4 C31 YES +J70 ring-4 N32 YES +J70 ring-4 C33 YES +J70 ring-4 C34 YES +J70 ring-5 C12 YES +J70 ring-5 C11 YES +J70 ring-5 C10 YES +J70 ring-5 C9 YES +J70 ring-5 C14 YES +J70 ring-5 C13 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J70 acedrg 311 'dictionary generator' +J70 'acedrg_database' 12 'data source' +J70 rdkit 2019.09.1 'Chemoinformatics tool' +J70 servalcat 0.4.93 'optimization tool' +J70 metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/J7N.cif b/j/J7N.cif new file mode 100644 index 000000000..a839491c5 --- /dev/null +++ b/j/J7N.cif @@ -0,0 +1,99 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +J7N J7N 2,2,4-tris(oxidanyl)-1,3-dioxa-2$l^{4},4$l^{3}-dimolybdacyclobutane NON-POLYMER 8 5 . + +data_comp_J7N +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +J7N MO1 MO1 MO MO 5.00 47.412 28.348 19.091 +J7N MO2 MO2 MO MO 6.00 46.824 30.899 19.976 +J7N O1 O1 O O -1 46.484 27.122 17.853 +J7N O3 O3 O O -2 45.954 29.826 18.906 +J7N O4 O4 O O -1 47.293 32.376 19.163 +J7N O5 O5 O O -1 45.922 31.217 21.442 +J7N O2 O2 O O -2 48.201 29.867 20.279 +J7N H1 H1 H H 0 45.631 27.271 17.885 +J7N H2 H2 H H 0 46.584 32.810 18.920 +J7N H3 H3 H H 0 45.074 31.184 21.272 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J7N O1 O(H) +J7N O3 O +J7N O4 O(H) +J7N O5 O(H) +J7N O2 O +J7N H1 H(O) +J7N H2 H(O) +J7N H3 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +J7N O1 MO1 SINGLE n 1.96 0.23 1.96 0.23 +J7N MO1 O3 SINGLE n 1.96 0.23 1.96 0.23 +J7N MO1 O2 SINGLE n 1.96 0.23 1.96 0.23 +J7N O3 MO2 SINGLE n 1.75 0.03 1.75 0.03 +J7N O4 MO2 SINGLE n 1.75 0.03 1.75 0.03 +J7N MO2 O2 SINGLE n 1.75 0.03 1.75 0.03 +J7N MO2 O5 SINGLE n 1.75 0.03 1.75 0.03 +J7N O1 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +J7N O4 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +J7N O5 H3 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +J7N MO1 O1 H1 109.47 5.0 +J7N MO1 O3 MO2 109.47 5.0 +J7N MO1 O2 MO2 109.47 5.0 +J7N MO2 O4 H2 109.47 5.0 +J7N MO2 O5 H3 109.47 5.0 +J7N O1 MO1 O3 90.0 5.0 +J7N O1 MO1 O2 180.0 5.0 +J7N O3 MO1 O2 90.0 5.0 +J7N O3 MO2 O4 109.39 4.19 +J7N O3 MO2 O2 109.39 4.19 +J7N O3 MO2 O5 109.39 4.19 +J7N O4 MO2 O2 109.39 4.19 +J7N O4 MO2 O5 109.39 4.19 +J7N O2 MO2 O5 109.39 4.19 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J7N acedrg 311 'dictionary generator' +J7N 'acedrg_database' 12 'data source' +J7N rdkit 2019.09.1 'Chemoinformatics tool' +J7N servalcat 0.4.93 'optimization tool' +J7N metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/J7Q.cif b/j/J7Q.cif new file mode 100644 index 000000000..c6f5997f2 --- /dev/null +++ b/j/J7Q.cif @@ -0,0 +1,228 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +J7Q J7Q . NON-POLYMER 27 26 . + +data_comp_J7Q +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +J7Q MO1 MO1 MO MO 12.00 49.979 35.004 24.571 +J7Q MO7 MO7 MO MO 8.00 47.444 33.594 25.104 +J7Q MO4 MO4 MO MO 12.00 47.772 37.035 24.367 +J7Q MO2 MO2 MO MO 10.00 50.137 32.397 22.790 +J7Q MO3 MO3 MO MO 8.00 43.530 34.446 21.426 +J7Q MO6 MO6 MO MO 3.00 47.090 35.017 22.328 +J7Q MO5 MO5 MO MO 12.00 45.211 35.461 24.443 +J7Q O11 O11 O O -1 51.083 36.090 23.870 +J7Q O12 O12 O O -1 50.412 35.905 25.946 +J7Q O13 O13 O O -1 51.422 34.397 25.236 +J7Q O14 O14 O O -2 48.915 34.329 25.717 +J7Q O15 O15 O O -2 48.907 35.972 23.663 +J7Q O21 O21 O O -1 49.180 30.873 22.455 +J7Q O22 O22 O O -1 49.529 32.907 21.142 +J7Q O23 O23 O O -1 50.007 31.875 24.536 +J7Q O24 O24 O O -1 51.681 31.909 22.425 +J7Q O25 O25 O O -2 50.388 34.208 23.118 +J7Q O31 O31 O O -1 42.885 36.180 20.785 +J7Q O33 O33 O O -1 45.153 35.383 21.040 +J7Q O34 O34 O O -1 42.124 34.898 22.740 +J7Q O35 O35 O O -2 47.545 33.320 23.375 +J7Q O41 O41 O O -1 47.866 37.670 22.794 +J7Q O42 O42 O O -1 49.008 38.183 24.580 +J7Q O43 O43 O O -1 46.875 38.473 24.501 +J7Q O44 O44 O O -1 47.699 37.037 26.067 +J7Q O45 O45 O O -2 46.517 36.167 23.600 +J7Q O51 O51 O O -1 44.826 36.626 25.620 +J7Q O52 O52 O O -1 43.766 35.100 25.262 +J7Q O53 O53 O O -1 44.360 36.688 23.631 +J7Q O54 O54 O O -2 46.057 34.555 25.611 +J7Q O55 O55 O O -2 44.739 34.103 23.528 +J7Q O61 O61 O O -1 48.165 35.550 20.656 +J7Q O71 O71 O O -1 47.285 32.027 25.868 +J7Q H1 H1 H H 0 47.636 35.904 20.069 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J7Q O11 O +J7Q O12 O +J7Q O13 O +J7Q O14 O +J7Q O15 O +J7Q O21 O +J7Q O22 O +J7Q O23 O +J7Q O24 O +J7Q O25 O +J7Q O31 O +J7Q O33 O +J7Q O34 O +J7Q O35 O +J7Q O41 O +J7Q O42 O +J7Q O43 O +J7Q O44 O +J7Q O45 O +J7Q O51 O +J7Q O52 O +J7Q O53 O +J7Q O54 O +J7Q O55 O +J7Q O61 O(H) +J7Q O71 O +J7Q H1 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +J7Q O11 MO1 SINGLE n 1.7 0.02 1.7 0.02 +J7Q O12 MO1 SINGLE n 1.7 0.02 1.7 0.02 +J7Q O13 MO1 SINGLE n 1.7 0.02 1.7 0.02 +J7Q O14 MO1 SINGLE n 1.7 0.02 1.7 0.02 +J7Q O14 MO7 SINGLE n 1.75 0.03 1.75 0.03 +J7Q O15 MO1 SINGLE n 1.7 0.02 1.7 0.02 +J7Q O15 MO4 SINGLE n 1.7 0.02 1.7 0.02 +J7Q O21 MO2 SINGLE n 1.83 0.04 1.83 0.04 +J7Q O22 MO2 SINGLE n 1.83 0.04 1.83 0.04 +J7Q O23 MO2 SINGLE n 1.83 0.04 1.83 0.04 +J7Q O24 MO2 SINGLE n 1.66 0.03 1.66 0.03 +J7Q O25 MO1 SINGLE n 1.7 0.02 1.7 0.02 +J7Q O25 MO2 SINGLE n 1.83 0.04 1.83 0.04 +J7Q O31 MO3 SINGLE n 1.96 0.23 1.96 0.23 +J7Q O33 MO3 SINGLE n 1.96 0.23 1.96 0.23 +J7Q O34 MO3 SINGLE n 1.96 0.23 1.96 0.23 +J7Q O35 MO6 SINGLE n 1.96 0.23 1.96 0.23 +J7Q O35 MO7 SINGLE n 1.75 0.03 1.75 0.03 +J7Q O41 MO4 SINGLE n 1.7 0.02 1.7 0.02 +J7Q O42 MO4 SINGLE n 1.7 0.02 1.7 0.02 +J7Q O43 MO4 SINGLE n 1.7 0.02 1.7 0.02 +J7Q O44 MO4 SINGLE n 1.7 0.02 1.7 0.02 +J7Q O45 MO4 SINGLE n 1.7 0.02 1.7 0.02 +J7Q O45 MO5 SINGLE n 1.7 0.02 1.7 0.02 +J7Q O51 MO5 SINGLE n 1.7 0.02 1.7 0.02 +J7Q O52 MO5 SINGLE n 1.7 0.02 1.7 0.02 +J7Q O53 MO5 SINGLE n 1.7 0.02 1.7 0.02 +J7Q O54 MO5 SINGLE n 1.7 0.02 1.7 0.02 +J7Q O54 MO7 SINGLE n 1.75 0.03 1.75 0.03 +J7Q O55 MO3 SINGLE n 1.96 0.23 1.96 0.23 +J7Q O55 MO5 SINGLE n 1.7 0.02 1.7 0.02 +J7Q O61 MO6 SINGLE n 1.96 0.23 1.96 0.23 +J7Q O71 MO7 SINGLE n 1.75 0.03 1.75 0.03 +J7Q O61 H1 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +J7Q MO1 O14 MO7 109.47 5.0 +J7Q MO1 O15 MO4 109.47 5.0 +J7Q MO1 O25 MO2 109.47 5.0 +J7Q MO7 O35 MO6 109.47 5.0 +J7Q MO7 O54 MO5 109.47 5.0 +J7Q MO4 O45 MO5 109.47 5.0 +J7Q MO3 O55 MO5 109.47 5.0 +J7Q MO6 O61 H1 109.47 5.0 +J7Q O11 MO1 O12 89.15 11.03 +J7Q O11 MO1 O13 89.15 11.03 +J7Q O11 MO1 O14 159.74 8.69 +J7Q O11 MO1 O15 89.15 11.03 +J7Q O11 MO1 O25 89.15 11.03 +J7Q O12 MO1 O13 89.15 11.03 +J7Q O12 MO1 O14 89.15 11.03 +J7Q O12 MO1 O15 89.15 11.03 +J7Q O12 MO1 O25 159.74 8.69 +J7Q O13 MO1 O14 89.15 11.03 +J7Q O13 MO1 O15 159.74 8.69 +J7Q O13 MO1 O25 89.15 11.03 +J7Q O14 MO1 O15 89.15 11.03 +J7Q O14 MO1 O25 89.15 11.03 +J7Q O15 MO1 O25 89.15 11.03 +J7Q O21 MO2 O22 87.62 5.08 +J7Q O21 MO2 O23 87.62 5.08 +J7Q O21 MO2 O24 101.55 2.5 +J7Q O21 MO2 O25 155.58 3.28 +J7Q O22 MO2 O23 155.58 3.28 +J7Q O22 MO2 O24 101.55 2.5 +J7Q O22 MO2 O25 87.62 5.08 +J7Q O23 MO2 O24 101.55 2.5 +J7Q O23 MO2 O25 87.62 5.08 +J7Q O24 MO2 O25 101.55 2.5 +J7Q O31 MO3 O33 77.75 5.0 +J7Q O31 MO3 O34 77.76 5.0 +J7Q O31 MO3 O55 124.25 5.0 +J7Q O33 MO3 O34 124.87 5.0 +J7Q O33 MO3 O55 77.59 5.0 +J7Q O34 MO3 O55 76.92 5.0 +J7Q O15 MO4 O41 89.16 10.95 +J7Q O15 MO4 O42 89.16 10.95 +J7Q O15 MO4 O43 159.82 8.42 +J7Q O15 MO4 O44 89.16 10.95 +J7Q O15 MO4 O45 89.16 10.95 +J7Q O41 MO4 O42 89.16 10.95 +J7Q O41 MO4 O43 89.16 10.95 +J7Q O41 MO4 O44 159.88 8.57 +J7Q O41 MO4 O45 89.16 10.95 +J7Q O42 MO4 O43 89.16 10.95 +J7Q O42 MO4 O44 89.16 10.95 +J7Q O42 MO4 O45 159.88 8.57 +J7Q O43 MO4 O44 89.16 10.95 +J7Q O43 MO4 O45 89.16 10.95 +J7Q O44 MO4 O45 89.16 10.95 +J7Q O45 MO5 O51 89.15 11.01 +J7Q O45 MO5 O52 159.73 8.52 +J7Q O45 MO5 O53 89.15 11.01 +J7Q O45 MO5 O54 89.15 11.01 +J7Q O45 MO5 O55 89.15 11.01 +J7Q O51 MO5 O52 89.15 11.01 +J7Q O51 MO5 O53 89.15 11.01 +J7Q O51 MO5 O54 89.15 11.01 +J7Q O51 MO5 O55 159.79 8.68 +J7Q O52 MO5 O53 89.15 11.01 +J7Q O52 MO5 O54 89.15 11.01 +J7Q O52 MO5 O55 89.15 11.01 +J7Q O53 MO5 O54 159.79 8.68 +J7Q O53 MO5 O55 89.15 11.01 +J7Q O54 MO5 O55 89.15 11.01 +J7Q O35 MO6 O61 120.0 5.0 +J7Q O14 MO7 O35 109.39 4.19 +J7Q O14 MO7 O54 109.39 4.19 +J7Q O14 MO7 O71 109.39 4.19 +J7Q O35 MO7 O54 109.39 4.19 +J7Q O35 MO7 O71 109.39 4.19 +J7Q O54 MO7 O71 109.39 4.19 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J7Q acedrg 311 'dictionary generator' +J7Q 'acedrg_database' 12 'data source' +J7Q rdkit 2019.09.1 'Chemoinformatics tool' +J7Q servalcat 0.4.93 'optimization tool' +J7Q metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/J7T.cif b/j/J7T.cif new file mode 100644 index 000000000..20a452d2a --- /dev/null +++ b/j/J7T.cif @@ -0,0 +1,263 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +J7T J7T "molybdate cluster" NON-POLYMER 31 0 . + +data_comp_J7T +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +J7T O7 O7 O O -2.00 49.014 23.147 23.343 +J7T O14 O14 O O -2.00 49.285 22.791 20.135 +J7T O23 O23 O O -1 51.247 23.122 18.392 +J7T O25 O25 O O -2.00 48.389 24.725 21.379 +J7T O1 O1 O O -1 49.353 25.446 26.525 +J7T O10 O10 O O -1 52.109 24.305 26.975 +J7T O11 O11 O O -2.00 50.987 23.124 21.737 +J7T O12 O12 O O -1 50.876 22.068 23.702 +J7T O13 O13 O O -1 47.218 23.417 19.957 +J7T O15 O15 O O -1 47.694 25.691 19.430 +J7T O16 O16 O O -2.00 50.260 24.850 19.696 +J7T O17 O17 O O -2.00 52.488 23.885 20.255 +J7T O18 O18 O O -1 53.983 24.691 21.808 +J7T O19 O19 O O -1 53.397 22.488 22.073 +J7T O2 O2 O O -1 49.638 27.057 24.782 +J7T O20 O20 O O -2.00 51.881 25.457 21.565 +J7T O21 O21 O O -1 51.363 21.675 19.974 +J7T O22 O22 O O -1 49.737 27.074 21.184 +J7T O24 O24 O O -2.00 48.232 25.044 24.737 +J7T O26 O26 O O -2.00 52.212 24.217 23.605 +J7T O27 O27 O O -2.00 53.095 23.098 25.459 +J7T O28 O28 O O -1 48.401 24.012 18.094 +J7T O29 O29 O O -1 55.597 22.601 24.169 +J7T O3 O3 O O -2.00 51.418 26.021 25.291 +J7T O30 O30 O O -1 53.737 20.466 24.550 +J7T O31 O31 O O -1 55.114 21.578 26.793 +J7T O4 O4 O O -2.00 50.548 23.815 24.996 +J7T O5 O5 O O -2.00 50.006 25.288 23.220 +J7T O6 O6 O O -1 47.451 26.109 22.926 +J7T O8 O8 O O -1 46.968 23.818 23.154 +J7T O9 O9 O O -1 53.538 25.359 25.201 +J7T MO1 MO1 MO MO 0.00 49.889 25.380 24.913 +J7T MO2 MO2 MO MO 0.00 48.411 24.714 23.079 +J7T MO3 MO3 MO MO 0.00 52.095 24.462 25.282 +J7T MO4 MO4 MO MO 0.00 50.621 23.700 23.299 +J7T MO5 MO5 MO MO 0.00 48.645 24.318 19.748 +J7T MO6 MO6 MO MO 0.00 52.478 23.913 21.954 +J7T MO7 MO7 MO MO 0.00 50.902 23.310 20.046 +J7T MO8 MO8 MO MO 0.00 50.059 25.460 21.406 +J7T MO9 MO9 MO MO 0.00 54.386 21.936 25.242 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +J7T O7 MO2 SING 1.7 0.02 1.7 0.02 +J7T O7 MO4 SING 1.7 0.02 1.7 0.02 +J7T O14 MO5 SING 1.7 0.02 1.7 0.02 +J7T O14 MO7 SING 1.7 0.02 1.7 0.02 +J7T O23 MO7 SING 1.7 0.02 1.7 0.02 +J7T O25 MO2 SING 1.7 0.02 1.7 0.02 +J7T O25 MO5 SING 1.7 0.02 1.7 0.02 +J7T O25 MO8 SING 1.83 0.04 1.83 0.04 +J7T O1 MO1 SING 1.7 0.02 1.7 0.02 +J7T O10 MO3 SING 1.7 0.02 1.7 0.02 +J7T O11 MO4 SING 1.7 0.02 1.7 0.02 +J7T O11 MO6 SING 1.7 0.02 1.7 0.02 +J7T O11 MO7 SING 1.7 0.02 1.7 0.02 +J7T O12 MO4 SING 1.7 0.02 1.7 0.02 +J7T O13 MO5 SING 1.7 0.02 1.7 0.02 +J7T O15 MO5 SING 1.7 0.02 1.7 0.02 +J7T O16 MO5 SING 1.7 0.02 1.7 0.02 +J7T O16 MO7 SING 1.7 0.02 1.7 0.02 +J7T O16 MO8 SING 1.83 0.04 1.83 0.04 +J7T O17 MO6 SING 1.7 0.02 1.7 0.02 +J7T O17 MO7 SING 1.7 0.02 1.7 0.02 +J7T O18 MO6 SING 1.7 0.02 1.7 0.02 +J7T O19 MO6 SING 1.7 0.02 1.7 0.02 +J7T O2 MO1 SING 1.7 0.02 1.7 0.02 +J7T O20 MO6 SING 1.7 0.02 1.7 0.02 +J7T O20 MO8 SING 1.83 0.04 1.83 0.04 +J7T O21 MO7 SING 1.7 0.02 1.7 0.02 +J7T O22 MO8 SING 1.66 0.03 1.66 0.03 +J7T O24 MO1 SING 1.7 0.02 1.7 0.02 +J7T O24 MO2 SING 1.7 0.02 1.7 0.02 +J7T O26 MO3 SING 1.7 0.02 1.7 0.02 +J7T O26 MO4 SING 1.7 0.02 1.7 0.02 +J7T O26 MO6 SING 1.7 0.02 1.7 0.02 +J7T O27 MO3 SING 1.7 0.02 1.7 0.02 +J7T O27 MO9 SING 1.75 0.03 1.75 0.03 +J7T O28 MO5 SING 1.7 0.02 1.7 0.02 +J7T O29 MO9 SING 1.75 0.03 1.75 0.03 +J7T O3 MO1 SING 1.7 0.02 1.7 0.02 +J7T O3 MO3 SING 1.7 0.02 1.7 0.02 +J7T O30 MO9 SING 1.75 0.03 1.75 0.03 +J7T O31 MO9 SING 1.75 0.03 1.75 0.03 +J7T O4 MO1 SING 1.7 0.02 1.7 0.02 +J7T O4 MO3 SING 1.7 0.02 1.7 0.02 +J7T O4 MO4 SING 1.7 0.02 1.7 0.02 +J7T O5 MO1 SING 1.7 0.02 1.7 0.02 +J7T O5 MO2 SING 1.7 0.02 1.7 0.02 +J7T O5 MO4 SING 1.7 0.02 1.7 0.02 +J7T O5 MO8 SING 1.83 0.04 1.83 0.04 +J7T O6 MO2 SING 1.7 0.02 1.7 0.02 +J7T O8 MO2 SING 1.7 0.02 1.7 0.02 +J7T O9 MO3 SING 1.7 0.02 1.7 0.02 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J7T acedrg 311 'dictionary generator' +J7T 'acedrg_database' 12 'data source' +J7T rdkit 2019.09.1 'Chemoinformatics tool' +J7T metalCoord 0.1.63 'metal coordination analysis' +J7T servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +J7T O1 MO1 O2 89.16 11.02 +J7T O1 MO1 O24 89.16 11.02 +J7T O1 MO1 O3 89.16 11.02 +J7T O1 MO1 O4 89.16 11.02 +J7T O1 MO1 O5 159.79 8.7 +J7T O2 MO1 O24 89.16 11.02 +J7T O2 MO1 O3 89.16 11.02 +J7T O2 MO1 O4 159.72 8.55 +J7T O2 MO1 O5 89.16 11.02 +J7T O24 MO1 O3 159.79 8.7 +J7T O24 MO1 O4 89.16 11.02 +J7T O24 MO1 O5 89.16 11.02 +J7T O3 MO1 O4 89.16 11.02 +J7T O3 MO1 O5 89.16 11.02 +J7T O4 MO1 O5 89.16 11.02 +J7T O7 MO2 O25 89.16 10.97 +J7T O7 MO2 O24 89.16 10.97 +J7T O7 MO2 O5 89.16 10.97 +J7T O7 MO2 O6 159.84 8.58 +J7T O7 MO2 O8 89.16 10.97 +J7T O25 MO2 O24 159.84 8.58 +J7T O25 MO2 O5 89.16 10.97 +J7T O25 MO2 O6 89.16 10.97 +J7T O25 MO2 O8 89.16 10.97 +J7T O24 MO2 O5 89.16 10.97 +J7T O24 MO2 O6 89.16 10.97 +J7T O24 MO2 O8 89.16 10.97 +J7T O5 MO2 O6 89.16 10.97 +J7T O5 MO2 O8 159.84 8.58 +J7T O6 MO2 O8 89.16 10.97 +J7T O10 MO3 O26 159.79 8.56 +J7T O10 MO3 O27 89.16 10.99 +J7T O10 MO3 O3 89.16 10.99 +J7T O10 MO3 O4 89.16 10.99 +J7T O10 MO3 O9 89.16 10.99 +J7T O26 MO3 O27 89.16 10.99 +J7T O26 MO3 O3 89.16 10.99 +J7T O26 MO3 O4 89.16 10.99 +J7T O26 MO3 O9 89.16 10.99 +J7T O27 MO3 O3 159.79 8.56 +J7T O27 MO3 O4 89.16 10.99 +J7T O27 MO3 O9 89.16 10.99 +J7T O3 MO3 O4 89.16 10.99 +J7T O3 MO3 O9 89.16 10.99 +J7T O4 MO3 O9 159.79 8.56 +J7T O7 MO4 O11 89.16 10.99 +J7T O7 MO4 O12 89.16 10.99 +J7T O7 MO4 O26 159.79 8.57 +J7T O7 MO4 O4 89.16 10.99 +J7T O7 MO4 O5 89.16 10.99 +J7T O11 MO4 O12 89.16 10.99 +J7T O11 MO4 O26 89.16 10.99 +J7T O11 MO4 O4 159.73 8.43 +J7T O11 MO4 O5 89.16 10.99 +J7T O12 MO4 O26 89.16 10.99 +J7T O12 MO4 O4 89.16 10.99 +J7T O12 MO4 O5 159.73 8.43 +J7T O26 MO4 O4 89.16 10.99 +J7T O26 MO4 O5 89.16 10.99 +J7T O4 MO4 O5 89.16 10.99 +J7T O14 MO5 O25 89.15 11.05 +J7T O14 MO5 O13 89.15 11.05 +J7T O14 MO5 O15 159.6 8.46 +J7T O14 MO5 O16 89.15 11.05 +J7T O14 MO5 O28 89.15 11.05 +J7T O25 MO5 O13 89.15 11.05 +J7T O25 MO5 O15 89.15 11.05 +J7T O25 MO5 O16 89.15 11.05 +J7T O25 MO5 O28 159.66 8.6 +J7T O13 MO5 O15 89.15 11.05 +J7T O13 MO5 O16 159.66 8.6 +J7T O13 MO5 O28 89.15 11.05 +J7T O15 MO5 O16 89.15 11.05 +J7T O15 MO5 O28 89.15 11.05 +J7T O16 MO5 O28 89.15 11.05 +J7T O11 MO6 O17 89.15 11.04 +J7T O11 MO6 O18 159.64 8.51 +J7T O11 MO6 O19 89.15 11.04 +J7T O11 MO6 O20 89.15 11.04 +J7T O11 MO6 O26 89.15 11.04 +J7T O17 MO6 O18 89.15 11.04 +J7T O17 MO6 O19 89.15 11.04 +J7T O17 MO6 O20 89.15 11.04 +J7T O17 MO6 O26 159.71 8.67 +J7T O18 MO6 O19 89.15 11.04 +J7T O18 MO6 O20 89.15 11.04 +J7T O18 MO6 O26 89.15 11.04 +J7T O19 MO6 O20 159.71 8.67 +J7T O19 MO6 O26 89.15 11.04 +J7T O20 MO6 O26 89.15 11.04 +J7T O14 MO7 O23 89.16 10.98 +J7T O14 MO7 O11 89.16 10.98 +J7T O14 MO7 O16 89.16 10.98 +J7T O14 MO7 O17 159.83 8.63 +J7T O14 MO7 O21 89.16 10.98 +J7T O23 MO7 O11 159.83 8.63 +J7T O23 MO7 O16 89.16 10.98 +J7T O23 MO7 O17 89.16 10.98 +J7T O23 MO7 O21 89.16 10.98 +J7T O11 MO7 O16 89.16 10.98 +J7T O11 MO7 O17 89.16 10.98 +J7T O11 MO7 O21 89.16 10.98 +J7T O16 MO7 O17 89.16 10.98 +J7T O16 MO7 O21 159.83 8.63 +J7T O17 MO7 O21 89.16 10.98 +J7T O25 MO8 O16 87.62 5.08 +J7T O25 MO8 O20 155.58 3.28 +J7T O25 MO8 O22 101.55 2.5 +J7T O25 MO8 O5 87.62 5.08 +J7T O16 MO8 O20 87.62 5.08 +J7T O16 MO8 O22 101.55 2.5 +J7T O16 MO8 O5 155.58 3.28 +J7T O20 MO8 O22 101.55 2.5 +J7T O20 MO8 O5 87.62 5.08 +J7T O22 MO8 O5 101.55 2.5 +J7T O27 MO9 O29 109.39 4.19 +J7T O27 MO9 O30 109.39 4.19 +J7T O27 MO9 O31 109.39 4.19 +J7T O29 MO9 O30 109.39 4.19 +J7T O29 MO9 O31 109.39 4.19 +J7T O30 MO9 O31 109.39 4.19 diff --git a/j/J7U.cif b/j/J7U.cif new file mode 100644 index 000000000..91cae40bc --- /dev/null +++ b/j/J7U.cif @@ -0,0 +1,687 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +J7U J7U chromium-5,10,15,20-tetraphenylporphyrin NON-POLYMER 76 48 . + +data_comp_J7U +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +J7U CR CR CR CR 2.00 9.899 32.132 4.677 +J7U CBV CBV C CR16 0 12.078 32.482 10.153 +J7U CBU CBU C CR16 0 12.872 32.358 11.281 +J7U CBT CBT C CR16 0 14.114 31.781 11.192 +J7U CBS CBS C CR16 0 14.561 31.309 9.982 +J7U CBR CBR C CR16 0 13.771 31.431 8.850 +J7U CBQ CBQ C CR6 0 12.479 31.949 8.930 +J7U CAD CAD C C 0 11.627 32.134 7.694 +J7U CAW CAW C CR5 0 12.219 32.813 6.582 +J7U CAV CAV C CR15 0 13.289 33.697 6.650 +J7U CAU CAU C CR15 0 13.543 34.151 5.427 +J7U NAX NAX N NRD5 -1 11.760 32.799 5.280 +J7U CAT CAT C CR5 0 12.603 33.617 4.551 +J7U CAC CAC C C 0 12.529 33.860 3.141 +J7U CBK CBK C CR6 0 13.762 34.500 2.542 +J7U CBP CBP C CR16 0 14.974 33.811 2.531 +J7U CBO CBO C CR16 0 16.105 34.366 1.955 +J7U CBN CBN C CR16 0 16.034 35.583 1.324 +J7U CBM CBM C CR16 0 14.837 36.257 1.276 +J7U CBL CBL C CR16 0 13.703 35.706 1.847 +J7U NAI NAI N NRD5 1 9.592 31.257 6.528 +J7U CAH CAH C CR5 0 8.498 30.496 6.910 +J7U CAG CAG C CR15 0 8.602 30.261 8.275 +J7U CAF CAF C CR15 0 9.732 30.800 8.719 +J7U CAE CAE C CR5 0 10.374 31.431 7.660 +J7U NAS NAS N NRD5 1 10.195 33.033 2.778 +J7U CAR CAR C CR5 0 11.352 33.659 2.342 +J7U CAQ CAQ C CR15 0 11.167 34.006 1.011 +J7U CAP CAP C CR15 0 9.943 33.649 0.641 +J7U CAO CAO C CR5 0 9.316 33.019 1.706 +J7U CAB CAB C C 0 7.980 32.494 1.750 +J7U CBE CBE C CR6 0 7.055 32.644 0.562 +J7U CBJ CBJ C CR16 0 5.834 33.301 0.705 +J7U CBI CBI C CR16 0 4.989 33.479 -0.378 +J7U CBH CBH C CR16 0 5.370 33.063 -1.630 +J7U CBG CBG C CR16 0 6.591 32.458 -1.804 +J7U CBF CBF C CR16 0 7.442 32.280 -0.726 +J7U NAN NAN N NRD5 -1 8.008 31.479 4.043 +J7U CAM CAM C CR5 0 7.487 31.615 2.770 +J7U CAL CAL C CR15 0 6.408 30.745 2.655 +J7U CAK CAK C CR15 0 6.255 30.101 3.807 +J7U CAJ CAJ C CR5 0 7.228 30.545 4.698 +J7U CAA CAA C C 0 7.416 30.102 6.049 +J7U CAY CAY C CR6 0 6.317 29.239 6.629 +J7U CBD CBD C CR16 0 5.019 29.732 6.753 +J7U CBC CBC C CR16 0 4.016 28.965 7.322 +J7U CBB CBB C CR16 0 4.304 27.730 7.848 +J7U CBA CBA C CR16 0 5.590 27.249 7.794 +J7U CAZ CAZ C CR16 0 6.598 28.012 7.227 +J7U H1 H1 H H 0 11.221 32.865 10.231 +J7U H2 H2 H H 0 12.562 32.683 12.110 +J7U H3 H3 H H 0 14.659 31.708 11.960 +J7U H4 H4 H H 0 15.414 30.912 9.917 +J7U H5 H5 H H 0 14.082 31.087 8.030 +J7U H6 H6 H H 0 13.780 33.911 7.425 +J7U H7 H7 H H 0 14.226 34.761 5.203 +J7U H8 H8 H H 0 15.039 32.981 2.972 +J7U H9 H9 H H 0 16.925 33.901 1.990 +J7U H10 H10 H H 0 16.804 35.956 0.924 +J7U H11 H11 H H 0 14.785 37.093 0.842 +J7U H12 H12 H H 0 12.893 36.186 1.821 +J7U H13 H13 H H 0 7.989 29.781 8.803 +J7U H14 H14 H H 0 10.034 30.763 9.609 +J7U H15 H15 H H 0 11.793 34.441 0.461 +J7U H16 H16 H H 0 9.578 33.782 -0.216 +J7U H17 H17 H H 0 5.555 33.580 1.560 +J7U H18 H18 H H 0 4.151 33.894 -0.256 +J7U H19 H19 H H 0 4.796 33.193 -2.368 +J7U H20 H20 H H 0 6.856 32.172 -2.663 +J7U H21 H21 H H 0 8.269 31.849 -0.857 +J7U H22 H22 H H 0 5.875 30.620 1.887 +J7U H23 H23 H H 0 5.597 29.450 3.983 +J7U H24 H24 H H 0 4.806 30.571 6.382 +J7U H25 H25 H H 0 3.134 29.298 7.357 +J7U H26 H26 H H 0 3.621 27.213 8.245 +J7U H27 H27 H H 0 5.791 26.401 8.155 +J7U H28 H28 H H 0 7.472 27.665 7.182 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J7U CBV C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J7U CBU C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J7U CBT C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +J7U CBS C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J7U CBR C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J7U CBQ C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +J7U CAD C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +J7U CAW C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J7U CAV C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J7U CAU C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J7U NAX N[5a](C[5a]C[5a]C)2{2|H<1>} +J7U CAT C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J7U CAC C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +J7U CBK C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +J7U CBP C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J7U CBO C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J7U CBN C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +J7U CBM C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J7U CBL C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J7U NAI N[5a](C[5a]C[5a]C)2{2|H<1>} +J7U CAH C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J7U CAG C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J7U CAF C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J7U CAE C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J7U NAS N[5a](C[5a]C[5a]C)2{2|H<1>} +J7U CAR C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J7U CAQ C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J7U CAP C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J7U CAO C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J7U CAB C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +J7U CBE C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +J7U CBJ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J7U CBI C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J7U CBH C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +J7U CBG C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J7U CBF C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J7U NAN N[5a](C[5a]C[5a]C)2{2|H<1>} +J7U CAM C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J7U CAL C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J7U CAK C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J7U CAJ C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J7U CAA C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +J7U CAY C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +J7U CBD C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J7U CBC C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J7U CBB C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +J7U CBA C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J7U CAZ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J7U H1 H(C[6a]C[6a]2) +J7U H2 H(C[6a]C[6a]2) +J7U H3 H(C[6a]C[6a]2) +J7U H4 H(C[6a]C[6a]2) +J7U H5 H(C[6a]C[6a]2) +J7U H6 H(C[5a]C[5a]2) +J7U H7 H(C[5a]C[5a]2) +J7U H8 H(C[6a]C[6a]2) +J7U H9 H(C[6a]C[6a]2) +J7U H10 H(C[6a]C[6a]2) +J7U H11 H(C[6a]C[6a]2) +J7U H12 H(C[6a]C[6a]2) +J7U H13 H(C[5a]C[5a]2) +J7U H14 H(C[5a]C[5a]2) +J7U H15 H(C[5a]C[5a]2) +J7U H16 H(C[5a]C[5a]2) +J7U H17 H(C[6a]C[6a]2) +J7U H18 H(C[6a]C[6a]2) +J7U H19 H(C[6a]C[6a]2) +J7U H20 H(C[6a]C[6a]2) +J7U H21 H(C[6a]C[6a]2) +J7U H22 H(C[5a]C[5a]2) +J7U H23 H(C[5a]C[5a]2) +J7U H24 H(C[6a]C[6a]2) +J7U H25 H(C[6a]C[6a]2) +J7U H26 H(C[6a]C[6a]2) +J7U H27 H(C[6a]C[6a]2) +J7U H28 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +J7U NAS CR SINGLE n 2.06 0.05 2.06 0.05 +J7U NAN CR SINGLE n 2.06 0.05 2.06 0.05 +J7U CR NAX SINGLE n 2.06 0.02 2.06 0.02 +J7U CR NAI SINGLE n 2.06 0.02 2.06 0.02 +J7U CBH CBG DOUBLE y 1.376 0.0130 1.376 0.0130 +J7U CBI CBH SINGLE y 1.376 0.0151 1.376 0.0151 +J7U CBG CBF SINGLE y 1.385 0.0100 1.385 0.0100 +J7U CBJ CBI DOUBLE y 1.385 0.0100 1.385 0.0100 +J7U CBE CBF DOUBLE y 1.388 0.0127 1.388 0.0127 +J7U CBE CBJ SINGLE y 1.388 0.0127 1.388 0.0127 +J7U CAB CBE SINGLE n 1.497 0.0112 1.497 0.0112 +J7U CAQ CAP DOUBLE y 1.351 0.0167 1.351 0.0167 +J7U CAP CAO SINGLE y 1.383 0.0200 1.383 0.0200 +J7U CAR CAQ SINGLE y 1.383 0.0200 1.383 0.0200 +J7U CBN CBM DOUBLE y 1.376 0.0130 1.376 0.0130 +J7U CBO CBN SINGLE y 1.376 0.0151 1.376 0.0151 +J7U CBM CBL SINGLE y 1.385 0.0100 1.385 0.0100 +J7U CBP CBO DOUBLE y 1.385 0.0100 1.385 0.0100 +J7U CAO CAB DOUBLE n 1.402 0.0200 1.402 0.0200 +J7U NAS CAO SINGLE y 1.359 0.0200 1.359 0.0200 +J7U CAB CAM SINGLE n 1.402 0.0200 1.402 0.0200 +J7U CBK CBL DOUBLE y 1.388 0.0127 1.388 0.0127 +J7U CBK CBP SINGLE y 1.388 0.0127 1.388 0.0127 +J7U NAS CAR DOUBLE y 1.359 0.0200 1.359 0.0200 +J7U CAC CAR SINGLE n 1.402 0.0200 1.402 0.0200 +J7U CAC CBK SINGLE n 1.497 0.0112 1.497 0.0112 +J7U CAM CAL DOUBLE y 1.383 0.0200 1.383 0.0200 +J7U CAL CAK SINGLE y 1.351 0.0167 1.351 0.0167 +J7U NAN CAM SINGLE y 1.359 0.0200 1.359 0.0200 +J7U CAT CAC DOUBLE n 1.402 0.0200 1.402 0.0200 +J7U CAK CAJ DOUBLE y 1.383 0.0200 1.383 0.0200 +J7U NAN CAJ SINGLE y 1.359 0.0200 1.359 0.0200 +J7U CAU CAT SINGLE y 1.383 0.0200 1.383 0.0200 +J7U NAX CAT SINGLE y 1.359 0.0200 1.359 0.0200 +J7U CAJ CAA SINGLE n 1.402 0.0200 1.402 0.0200 +J7U CAV CAU DOUBLE y 1.351 0.0167 1.351 0.0167 +J7U CAW NAX SINGLE y 1.359 0.0200 1.359 0.0200 +J7U CAA CAY SINGLE n 1.497 0.0112 1.497 0.0112 +J7U CAH CAA DOUBLE n 1.402 0.0200 1.402 0.0200 +J7U CAW CAV SINGLE y 1.383 0.0200 1.383 0.0200 +J7U CAD CAW DOUBLE n 1.402 0.0200 1.402 0.0200 +J7U NAI CAH SINGLE y 1.359 0.0200 1.359 0.0200 +J7U NAI CAE DOUBLE y 1.359 0.0200 1.359 0.0200 +J7U CAY CAZ SINGLE y 1.388 0.0127 1.388 0.0127 +J7U CAY CBD DOUBLE y 1.388 0.0127 1.388 0.0127 +J7U CBA CAZ DOUBLE y 1.385 0.0100 1.385 0.0100 +J7U CAH CAG SINGLE y 1.383 0.0200 1.383 0.0200 +J7U CBD CBC SINGLE y 1.385 0.0100 1.385 0.0100 +J7U CBB CBA SINGLE y 1.376 0.0130 1.376 0.0130 +J7U CAD CAE SINGLE n 1.402 0.0200 1.402 0.0200 +J7U CBQ CAD SINGLE n 1.497 0.0112 1.497 0.0112 +J7U CAF CAE SINGLE y 1.383 0.0200 1.383 0.0200 +J7U CBC CBB DOUBLE y 1.376 0.0151 1.376 0.0151 +J7U CAG CAF DOUBLE y 1.351 0.0167 1.351 0.0167 +J7U CBR CBQ SINGLE y 1.388 0.0127 1.388 0.0127 +J7U CBV CBQ DOUBLE y 1.388 0.0127 1.388 0.0127 +J7U CBS CBR DOUBLE y 1.385 0.0100 1.385 0.0100 +J7U CBV CBU SINGLE y 1.385 0.0100 1.385 0.0100 +J7U CBT CBS SINGLE y 1.376 0.0130 1.376 0.0130 +J7U CBU CBT DOUBLE y 1.376 0.0151 1.376 0.0151 +J7U CBV H1 SINGLE n 1.085 0.0150 0.942 0.0169 +J7U CBU H2 SINGLE n 1.085 0.0150 0.943 0.0175 +J7U CBT H3 SINGLE n 1.085 0.0150 0.944 0.0170 +J7U CBS H4 SINGLE n 1.085 0.0150 0.943 0.0175 +J7U CBR H5 SINGLE n 1.085 0.0150 0.942 0.0169 +J7U CAV H6 SINGLE n 1.085 0.0150 0.943 0.0139 +J7U CAU H7 SINGLE n 1.085 0.0150 0.943 0.0139 +J7U CBP H8 SINGLE n 1.085 0.0150 0.942 0.0169 +J7U CBO H9 SINGLE n 1.085 0.0150 0.943 0.0175 +J7U CBN H10 SINGLE n 1.085 0.0150 0.944 0.0170 +J7U CBM H11 SINGLE n 1.085 0.0150 0.943 0.0175 +J7U CBL H12 SINGLE n 1.085 0.0150 0.942 0.0169 +J7U CAG H13 SINGLE n 1.085 0.0150 0.943 0.0139 +J7U CAF H14 SINGLE n 1.085 0.0150 0.943 0.0139 +J7U CAQ H15 SINGLE n 1.085 0.0150 0.943 0.0139 +J7U CAP H16 SINGLE n 1.085 0.0150 0.943 0.0139 +J7U CBJ H17 SINGLE n 1.085 0.0150 0.942 0.0169 +J7U CBI H18 SINGLE n 1.085 0.0150 0.943 0.0175 +J7U CBH H19 SINGLE n 1.085 0.0150 0.944 0.0170 +J7U CBG H20 SINGLE n 1.085 0.0150 0.943 0.0175 +J7U CBF H21 SINGLE n 1.085 0.0150 0.942 0.0169 +J7U CAL H22 SINGLE n 1.085 0.0150 0.943 0.0139 +J7U CAK H23 SINGLE n 1.085 0.0150 0.943 0.0139 +J7U CBD H24 SINGLE n 1.085 0.0150 0.942 0.0169 +J7U CBC H25 SINGLE n 1.085 0.0150 0.943 0.0175 +J7U CBB H26 SINGLE n 1.085 0.0150 0.944 0.0170 +J7U CBA H27 SINGLE n 1.085 0.0150 0.943 0.0175 +J7U CAZ H28 SINGLE n 1.085 0.0150 0.942 0.0169 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +J7U CR NAS CAO 126.8720 5.0 +J7U CR NAS CAR 126.8720 5.0 +J7U CR NAN CAM 126.8720 5.0 +J7U CR NAN CAJ 126.8720 5.0 +J7U CR NAX CAT 126.8720 5.0 +J7U CR NAX CAW 126.8720 5.0 +J7U CR NAI CAH 126.8720 5.0 +J7U CR NAI CAE 126.8720 5.0 +J7U CBQ CBV CBU 120.559 1.50 +J7U CBQ CBV H1 119.717 1.50 +J7U CBU CBV H1 119.724 1.50 +J7U CBV CBU CBT 120.230 1.50 +J7U CBV CBU H2 119.830 1.50 +J7U CBT CBU H2 119.940 1.50 +J7U CBS CBT CBU 119.922 1.50 +J7U CBS CBT H3 120.039 1.50 +J7U CBU CBT H3 120.039 1.50 +J7U CBR CBS CBT 120.230 1.50 +J7U CBR CBS H4 119.830 1.50 +J7U CBT CBS H4 119.940 1.50 +J7U CBQ CBR CBS 120.559 1.50 +J7U CBQ CBR H5 119.717 1.50 +J7U CBS CBR H5 119.724 1.50 +J7U CAD CBQ CBR 120.750 1.50 +J7U CAD CBQ CBV 120.750 1.50 +J7U CBR CBQ CBV 118.500 1.50 +J7U CAW CAD CAE 126.493 3.00 +J7U CAW CAD CBQ 116.754 3.00 +J7U CAE CAD CBQ 116.754 3.00 +J7U NAX CAW CAV 108.433 1.50 +J7U NAX CAW CAD 122.598 3.00 +J7U CAV CAW CAD 128.970 3.00 +J7U CAU CAV CAW 108.440 3.00 +J7U CAU CAV H6 126.244 1.50 +J7U CAW CAV H6 125.316 3.00 +J7U CAT CAU CAV 108.440 3.00 +J7U CAT CAU H7 125.316 3.00 +J7U CAV CAU H7 126.244 1.50 +J7U CAT NAX CAW 106.256 1.50 +J7U CAC CAT CAU 128.970 3.00 +J7U CAC CAT NAX 122.598 3.00 +J7U CAU CAT NAX 108.433 1.50 +J7U CAR CAC CBK 116.754 3.00 +J7U CAR CAC CAT 126.493 3.00 +J7U CBK CAC CAT 116.754 3.00 +J7U CBL CBK CBP 118.500 1.50 +J7U CBL CBK CAC 120.750 1.50 +J7U CBP CBK CAC 120.750 1.50 +J7U CBO CBP CBK 120.559 1.50 +J7U CBO CBP H8 119.724 1.50 +J7U CBK CBP H8 119.717 1.50 +J7U CBN CBO CBP 120.230 1.50 +J7U CBN CBO H9 119.940 1.50 +J7U CBP CBO H9 119.830 1.50 +J7U CBM CBN CBO 119.922 1.50 +J7U CBM CBN H10 120.039 1.50 +J7U CBO CBN H10 120.039 1.50 +J7U CBN CBM CBL 120.230 1.50 +J7U CBN CBM H11 119.940 1.50 +J7U CBL CBM H11 119.830 1.50 +J7U CBM CBL CBK 120.559 1.50 +J7U CBM CBL H12 119.724 1.50 +J7U CBK CBL H12 119.717 1.50 +J7U CAH NAI CAE 106.256 1.50 +J7U CAA CAH NAI 122.598 3.00 +J7U CAA CAH CAG 128.970 3.00 +J7U NAI CAH CAG 108.433 1.50 +J7U CAH CAG CAF 108.440 3.00 +J7U CAH CAG H13 125.316 3.00 +J7U CAF CAG H13 126.244 1.50 +J7U CAE CAF CAG 108.440 3.00 +J7U CAE CAF H14 125.316 3.00 +J7U CAG CAF H14 126.244 1.50 +J7U NAI CAE CAD 122.598 3.00 +J7U NAI CAE CAF 108.433 1.50 +J7U CAD CAE CAF 128.970 3.00 +J7U CAO NAS CAR 106.256 1.50 +J7U CAQ CAR NAS 108.433 1.50 +J7U CAQ CAR CAC 128.970 3.00 +J7U NAS CAR CAC 122.598 3.00 +J7U CAP CAQ CAR 108.440 3.00 +J7U CAP CAQ H15 126.244 1.50 +J7U CAR CAQ H15 125.316 3.00 +J7U CAQ CAP CAO 108.440 3.00 +J7U CAQ CAP H16 126.244 1.50 +J7U CAO CAP H16 125.316 3.00 +J7U CAP CAO CAB 128.970 3.00 +J7U CAP CAO NAS 108.433 1.50 +J7U CAB CAO NAS 122.598 3.00 +J7U CBE CAB CAO 116.754 3.00 +J7U CBE CAB CAM 116.754 3.00 +J7U CAO CAB CAM 126.493 3.00 +J7U CBF CBE CBJ 118.500 1.50 +J7U CBF CBE CAB 120.750 1.50 +J7U CBJ CBE CAB 120.750 1.50 +J7U CBI CBJ CBE 120.559 1.50 +J7U CBI CBJ H17 119.724 1.50 +J7U CBE CBJ H17 119.717 1.50 +J7U CBH CBI CBJ 120.230 1.50 +J7U CBH CBI H18 119.940 1.50 +J7U CBJ CBI H18 119.830 1.50 +J7U CBG CBH CBI 119.922 1.50 +J7U CBG CBH H19 120.039 1.50 +J7U CBI CBH H19 120.039 1.50 +J7U CBH CBG CBF 120.230 1.50 +J7U CBH CBG H20 119.940 1.50 +J7U CBF CBG H20 119.830 1.50 +J7U CBG CBF CBE 120.559 1.50 +J7U CBG CBF H21 119.724 1.50 +J7U CBE CBF H21 119.717 1.50 +J7U CAM NAN CAJ 106.256 1.50 +J7U CAB CAM CAL 128.970 3.00 +J7U CAB CAM NAN 122.598 3.00 +J7U CAL CAM NAN 108.433 1.50 +J7U CAM CAL CAK 108.440 3.00 +J7U CAM CAL H22 125.316 3.00 +J7U CAK CAL H22 126.244 1.50 +J7U CAL CAK CAJ 108.440 3.00 +J7U CAL CAK H23 126.244 1.50 +J7U CAJ CAK H23 125.316 3.00 +J7U CAK CAJ NAN 108.433 1.50 +J7U CAK CAJ CAA 128.970 3.00 +J7U NAN CAJ CAA 122.598 3.00 +J7U CAJ CAA CAY 116.754 3.00 +J7U CAJ CAA CAH 126.493 3.00 +J7U CAY CAA CAH 116.754 3.00 +J7U CAA CAY CAZ 120.750 1.50 +J7U CAA CAY CBD 120.750 1.50 +J7U CAZ CAY CBD 118.500 1.50 +J7U CAY CBD CBC 120.559 1.50 +J7U CAY CBD H24 119.717 1.50 +J7U CBC CBD H24 119.724 1.50 +J7U CBD CBC CBB 120.230 1.50 +J7U CBD CBC H25 119.830 1.50 +J7U CBB CBC H25 119.940 1.50 +J7U CBA CBB CBC 119.922 1.50 +J7U CBA CBB H26 120.039 1.50 +J7U CBC CBB H26 120.039 1.50 +J7U CAZ CBA CBB 120.230 1.50 +J7U CAZ CBA H27 119.830 1.50 +J7U CBB CBA H27 119.940 1.50 +J7U CAY CAZ CBA 120.559 1.50 +J7U CAY CAZ H28 119.717 1.50 +J7U CBA CAZ H28 119.724 1.50 +J7U NAN CR NAS 89.89 6.19 +J7U NAN CR NAI 89.89 6.19 +J7U NAN CR NAX 180.0 8.13 +J7U NAS CR NAI 180.0 8.13 +J7U NAS CR NAX 89.89 6.19 +J7U NAI CR NAX 89.89 6.19 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +J7U const_0 CBT CBU CBV CBQ 0.000 0.0 1 +J7U const_1 CAD CBQ CBV CBU 180.000 0.0 1 +J7U const_2 CAC CAT NAX CAW 180.000 0.0 1 +J7U sp2_sp2_1 CAR CAC CAT CAU 180.000 5.0 2 +J7U sp2_sp2_2 CAR CAC CBK CBL 180.000 5.0 2 +J7U sp2_sp2_3 CBK CAC CAR CAQ 180.000 5.0 2 +J7U const_3 CAC CBK CBP CBO 180.000 0.0 1 +J7U const_4 CAC CBK CBL CBM 180.000 0.0 1 +J7U const_5 CBN CBO CBP CBK 0.000 0.0 1 +J7U const_6 CBM CBN CBO CBP 0.000 0.0 1 +J7U const_7 CBL CBM CBN CBO 0.000 0.0 1 +J7U const_8 CBK CBL CBM CBN 0.000 0.0 1 +J7U const_9 CAA CAH NAI CAE 180.000 0.0 1 +J7U const_10 CAD CAE NAI CAH 180.000 0.0 1 +J7U const_11 CBS CBT CBU CBV 0.000 0.0 1 +J7U const_12 CAF CAG CAH CAA 180.000 0.0 1 +J7U sp2_sp2_4 CAJ CAA CAH NAI 0.000 5.0 2 +J7U const_13 CAE CAF CAG CAH 0.000 0.0 1 +J7U const_14 CAD CAE CAF CAG 180.000 0.0 1 +J7U const_15 CAC CAR NAS CAO 180.000 0.0 1 +J7U const_16 CAB CAO NAS CAR 180.000 0.0 1 +J7U const_17 CAP CAQ CAR CAC 180.000 0.0 1 +J7U const_18 CAO CAP CAQ CAR 0.000 0.0 1 +J7U const_19 CAB CAO CAP CAQ 180.000 0.0 1 +J7U sp2_sp2_5 CBE CAB CAO CAP 180.000 5.0 2 +J7U sp2_sp2_6 CAO CAB CBE CBF 180.000 5.0 2 +J7U sp2_sp2_7 CBE CAB CAM CAL 180.000 5.0 2 +J7U const_20 CBR CBS CBT CBU 0.000 0.0 1 +J7U const_21 CAB CBE CBJ CBI 180.000 0.0 1 +J7U const_22 CAB CBE CBF CBG 180.000 0.0 1 +J7U const_23 CBH CBI CBJ CBE 0.000 0.0 1 +J7U const_24 CBG CBH CBI CBJ 0.000 0.0 1 +J7U const_25 CBF CBG CBH CBI 0.000 0.0 1 +J7U const_26 CBE CBF CBG CBH 0.000 0.0 1 +J7U const_27 CAB CAM NAN CAJ 180.000 0.0 1 +J7U const_28 CAA CAJ NAN CAM 180.000 0.0 1 +J7U const_29 CAK CAL CAM CAB 180.000 0.0 1 +J7U const_30 CAJ CAK CAL CAM 0.000 0.0 1 +J7U const_31 CAA CAJ CAK CAL 180.000 0.0 1 +J7U const_32 CBQ CBR CBS CBT 0.000 0.0 1 +J7U sp2_sp2_8 CAY CAA CAJ CAK 180.000 5.0 2 +J7U sp2_sp2_9 CAJ CAA CAY CAZ 180.000 5.0 2 +J7U const_33 CAA CAY CBD CBC 180.000 0.0 1 +J7U const_34 CAA CAY CAZ CBA 180.000 0.0 1 +J7U const_35 CBB CBC CBD CAY 0.000 0.0 1 +J7U const_36 CBA CBB CBC CBD 0.000 0.0 1 +J7U const_37 CAZ CBA CBB CBC 0.000 0.0 1 +J7U const_38 CAY CAZ CBA CBB 0.000 0.0 1 +J7U const_39 CAD CBQ CBR CBS 180.000 0.0 1 +J7U sp2_sp2_10 CAW CAD CBQ CBR 180.000 5.0 2 +J7U sp2_sp2_11 CAW CAD CAE NAI 0.000 5.0 2 +J7U sp2_sp2_12 CAE CAD CAW NAX 0.000 5.0 2 +J7U const_40 CAD CAW NAX CAT 180.000 0.0 1 +J7U const_41 CAU CAV CAW CAD 180.000 0.0 1 +J7U const_42 CAT CAU CAV CAW 0.000 0.0 1 +J7U const_43 CAC CAT CAU CAV 180.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +J7U plan-13 CR 0.060 +J7U plan-13 NAS 0.060 +J7U plan-13 CAO 0.060 +J7U plan-13 CAR 0.060 +J7U plan-14 CR 0.060 +J7U plan-14 NAN 0.060 +J7U plan-14 CAM 0.060 +J7U plan-14 CAJ 0.060 +J7U plan-15 CR 0.060 +J7U plan-15 NAX 0.060 +J7U plan-15 CAT 0.060 +J7U plan-15 CAW 0.060 +J7U plan-16 CR 0.060 +J7U plan-16 NAI 0.060 +J7U plan-16 CAH 0.060 +J7U plan-16 CAE 0.060 +J7U plan-1 CAD 0.020 +J7U plan-1 CBQ 0.020 +J7U plan-1 CBR 0.020 +J7U plan-1 CBS 0.020 +J7U plan-1 CBT 0.020 +J7U plan-1 CBU 0.020 +J7U plan-1 CBV 0.020 +J7U plan-1 H1 0.020 +J7U plan-1 H2 0.020 +J7U plan-1 H3 0.020 +J7U plan-1 H4 0.020 +J7U plan-1 H5 0.020 +J7U plan-2 CAC 0.020 +J7U plan-2 CAD 0.020 +J7U plan-2 CAT 0.020 +J7U plan-2 CAU 0.020 +J7U plan-2 CAV 0.020 +J7U plan-2 CAW 0.020 +J7U plan-2 H6 0.020 +J7U plan-2 H7 0.020 +J7U plan-2 NAX 0.020 +J7U plan-3 CAC 0.020 +J7U plan-3 CBK 0.020 +J7U plan-3 CBL 0.020 +J7U plan-3 CBM 0.020 +J7U plan-3 CBN 0.020 +J7U plan-3 CBO 0.020 +J7U plan-3 CBP 0.020 +J7U plan-3 H10 0.020 +J7U plan-3 H11 0.020 +J7U plan-3 H12 0.020 +J7U plan-3 H8 0.020 +J7U plan-3 H9 0.020 +J7U plan-4 CAA 0.020 +J7U plan-4 CAD 0.020 +J7U plan-4 CAE 0.020 +J7U plan-4 CAF 0.020 +J7U plan-4 CAG 0.020 +J7U plan-4 CAH 0.020 +J7U plan-4 H13 0.020 +J7U plan-4 H14 0.020 +J7U plan-4 NAI 0.020 +J7U plan-5 CAB 0.020 +J7U plan-5 CAC 0.020 +J7U plan-5 CAO 0.020 +J7U plan-5 CAP 0.020 +J7U plan-5 CAQ 0.020 +J7U plan-5 CAR 0.020 +J7U plan-5 H15 0.020 +J7U plan-5 H16 0.020 +J7U plan-5 NAS 0.020 +J7U plan-6 CAB 0.020 +J7U plan-6 CBE 0.020 +J7U plan-6 CBF 0.020 +J7U plan-6 CBG 0.020 +J7U plan-6 CBH 0.020 +J7U plan-6 CBI 0.020 +J7U plan-6 CBJ 0.020 +J7U plan-6 H17 0.020 +J7U plan-6 H18 0.020 +J7U plan-6 H19 0.020 +J7U plan-6 H20 0.020 +J7U plan-6 H21 0.020 +J7U plan-7 CAA 0.020 +J7U plan-7 CAB 0.020 +J7U plan-7 CAJ 0.020 +J7U plan-7 CAK 0.020 +J7U plan-7 CAL 0.020 +J7U plan-7 CAM 0.020 +J7U plan-7 H22 0.020 +J7U plan-7 H23 0.020 +J7U plan-7 NAN 0.020 +J7U plan-8 CAA 0.020 +J7U plan-8 CAY 0.020 +J7U plan-8 CAZ 0.020 +J7U plan-8 CBA 0.020 +J7U plan-8 CBB 0.020 +J7U plan-8 CBC 0.020 +J7U plan-8 CBD 0.020 +J7U plan-8 H24 0.020 +J7U plan-8 H25 0.020 +J7U plan-8 H26 0.020 +J7U plan-8 H27 0.020 +J7U plan-8 H28 0.020 +J7U plan-9 CAD 0.020 +J7U plan-9 CAE 0.020 +J7U plan-9 CAW 0.020 +J7U plan-9 CBQ 0.020 +J7U plan-10 CAC 0.020 +J7U plan-10 CAR 0.020 +J7U plan-10 CAT 0.020 +J7U plan-10 CBK 0.020 +J7U plan-11 CAB 0.020 +J7U plan-11 CAM 0.020 +J7U plan-11 CAO 0.020 +J7U plan-11 CBE 0.020 +J7U plan-12 CAA 0.020 +J7U plan-12 CAH 0.020 +J7U plan-12 CAJ 0.020 +J7U plan-12 CAY 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +J7U ring-1 CBV YES +J7U ring-1 CBU YES +J7U ring-1 CBT YES +J7U ring-1 CBS YES +J7U ring-1 CBR YES +J7U ring-1 CBQ YES +J7U ring-2 CAW YES +J7U ring-2 CAV YES +J7U ring-2 CAU YES +J7U ring-2 NAX YES +J7U ring-2 CAT YES +J7U ring-3 CBK YES +J7U ring-3 CBP YES +J7U ring-3 CBO YES +J7U ring-3 CBN YES +J7U ring-3 CBM YES +J7U ring-3 CBL YES +J7U ring-4 NAI YES +J7U ring-4 CAH YES +J7U ring-4 CAG YES +J7U ring-4 CAF YES +J7U ring-4 CAE YES +J7U ring-5 NAS YES +J7U ring-5 CAR YES +J7U ring-5 CAQ YES +J7U ring-5 CAP YES +J7U ring-5 CAO YES +J7U ring-6 CBE YES +J7U ring-6 CBJ YES +J7U ring-6 CBI YES +J7U ring-6 CBH YES +J7U ring-6 CBG YES +J7U ring-6 CBF YES +J7U ring-7 NAN YES +J7U ring-7 CAM YES +J7U ring-7 CAL YES +J7U ring-7 CAK YES +J7U ring-7 CAJ YES +J7U ring-8 CAY YES +J7U ring-8 CBD YES +J7U ring-8 CBC YES +J7U ring-8 CBB YES +J7U ring-8 CBA YES +J7U ring-8 CAZ YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J7U acedrg 311 'dictionary generator' +J7U 'acedrg_database' 12 'data source' +J7U rdkit 2019.09.1 'Chemoinformatics tool' +J7U servalcat 0.4.93 'optimization tool' +J7U metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/J7X.cif b/j/J7X.cif new file mode 100644 index 000000000..4a3e0499a --- /dev/null +++ b/j/J7X.cif @@ -0,0 +1,687 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +J7X J7X Mn-5,10,15,20-Tetraphenylporphyrin NON-POLYMER 76 48 . + +data_comp_J7X +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +J7X MN MN MN MN 2.00 31.880 9.786 -4.615 +J7X CAT CAT C CR5 0 33.391 12.493 -4.533 +J7X CAU CAU C CR15 0 33.858 13.460 -5.416 +J7X CAV CAV C CR15 0 33.281 13.274 -6.599 +J7X CAW CAW C CR5 0 32.423 12.182 -6.509 +J7X CAH CAH C CR5 0 30.372 8.311 -6.930 +J7X CAG CAG C CR15 0 30.039 8.482 -8.267 +J7X CAM CAM C CR5 0 31.277 7.427 -2.713 +J7X CAP CAP C CR15 0 33.268 9.907 -0.552 +J7X CAO CAO C CR5 0 32.640 9.274 -1.617 +J7X CAQ CAQ C CR15 0 33.740 11.077 -0.966 +J7X CBV CBV C CR16 0 31.962 12.081 -10.043 +J7X CBU CBU C CR16 0 31.852 12.884 -11.166 +J7X CBT CBT C CR16 0 31.247 14.114 -11.080 +J7X CBS CBS C CR16 0 30.764 14.553 -9.871 +J7X CBR CBR C CR16 0 30.874 13.755 -8.744 +J7X CBQ CBQ C CR6 0 31.532 12.527 -8.795 +J7X CAD CAD C C 0 31.607 11.652 -7.564 +J7X NAX NAX N NRD5 1 32.504 11.685 -5.221 +J7X CAC CAC C C 0 33.769 12.349 -3.156 +J7X CBK CBK C CR6 0 34.471 13.513 -2.493 +J7X CBP CBP C CR16 0 33.941 14.801 -2.541 +J7X CBO CBO C CR16 0 34.610 15.870 -1.968 +J7X CBN CBN C CR16 0 35.855 15.691 -1.415 +J7X CBM CBM C CR16 0 36.427 14.441 -1.416 +J7X CBL CBL C CR16 0 35.762 13.369 -1.987 +J7X NAI NAI N NRD5 -1 31.012 9.465 -6.504 +J7X CAF CAF C CR15 0 30.427 9.692 -8.654 +J7X CAE CAE C CR5 0 31.056 10.325 -7.590 +J7X NAS NAS N NRD5 -1 32.742 10.105 -2.722 +J7X CAR CAR C CR5 0 33.448 11.226 -2.318 +J7X CAB CAB C C 0 31.991 7.993 -1.612 +J7X CBE CBE C CR6 0 32.272 7.079 -0.440 +J7X CBJ CBJ C CR16 0 32.809 5.805 -0.626 +J7X CBI CBI C CR16 0 33.021 4.957 0.449 +J7X CBH CBH C CR16 0 32.619 5.323 1.710 +J7X CBG CBG C CR16 0 32.022 6.545 1.906 +J7X CBF CBF C CR16 0 31.809 7.397 0.835 +J7X NAN NAN N NRD5 1 31.263 7.886 -4.013 +J7X CAL CAL C CR15 0 30.348 6.402 -2.611 +J7X CAK CAK C CR15 0 29.844 6.164 -3.818 +J7X CAJ CAJ C CR5 0 30.439 7.036 -4.726 +J7X CAA CAA C C 0 30.131 7.148 -6.122 +J7X CAY CAY C CR6 0 29.380 5.994 -6.748 +J7X CBD CBD C CR16 0 29.870 4.691 -6.676 +J7X CBC CBC C CR16 0 29.157 3.631 -7.210 +J7X CBB CBB C CR16 0 27.908 3.835 -7.745 +J7X CBA CBA C CR16 0 27.374 5.101 -7.764 +J7X CAZ CAZ C CR16 0 28.083 6.165 -7.231 +J7X H1 H1 H H 0 34.490 14.131 -5.218 +J7X H2 H2 H H 0 33.437 13.797 -7.367 +J7X H3 H3 H H 0 29.599 7.854 -8.814 +J7X H4 H4 H H 0 33.346 9.573 0.323 +J7X H5 H5 H H 0 34.206 11.692 -0.428 +J7X H6 H6 H H 0 32.394 11.247 -10.113 +J7X H7 H7 H H 0 32.184 12.580 -11.994 +J7X H8 H8 H H 0 31.163 14.656 -11.849 +J7X H9 H9 H H 0 30.348 15.397 -9.809 +J7X H10 H10 H H 0 30.550 14.072 -7.919 +J7X H11 H11 H H 0 33.081 14.934 -2.901 +J7X H12 H12 H H 0 34.215 16.726 -1.969 +J7X H13 H13 H H 0 36.315 16.423 -1.036 +J7X H14 H14 H H 0 37.281 14.315 -1.037 +J7X H15 H15 H H 0 36.158 12.515 -1.966 +J7X H16 H16 H H 0 30.309 10.046 -9.518 +J7X H17 H17 H H 0 33.108 5.548 -1.482 +J7X H18 H18 H H 0 33.430 4.119 0.311 +J7X H19 H19 H H 0 32.752 4.738 2.439 +J7X H20 H20 H H 0 31.745 6.800 2.770 +J7X H21 H21 H H 0 31.415 8.239 0.986 +J7X H22 H22 H H 0 30.135 5.928 -1.824 +J7X H23 H23 H H 0 29.211 5.496 -4.023 +J7X H24 H24 H H 0 30.733 4.541 -6.329 +J7X H25 H25 H H 0 29.526 2.763 -7.196 +J7X H26 H26 H H 0 27.419 3.109 -8.097 +J7X H27 H27 H H 0 26.517 5.245 -8.129 +J7X H28 H28 H H 0 27.713 7.030 -7.265 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J7X CAT C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J7X CAU C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J7X CAV C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J7X CAW C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J7X CAH C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J7X CAG C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J7X CAM C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J7X CAP C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J7X CAO C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J7X CAQ C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J7X CBV C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J7X CBU C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J7X CBT C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +J7X CBS C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J7X CBR C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J7X CBQ C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +J7X CAD C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +J7X NAX N[5a](C[5a]C[5a]C)2{2|H<1>} +J7X CAC C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +J7X CBK C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +J7X CBP C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J7X CBO C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J7X CBN C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +J7X CBM C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J7X CBL C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J7X NAI N[5a](C[5a]C[5a]C)2{2|H<1>} +J7X CAF C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J7X CAE C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J7X NAS N[5a](C[5a]C[5a]C)2{2|H<1>} +J7X CAR C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J7X CAB C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +J7X CBE C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +J7X CBJ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J7X CBI C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J7X CBH C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +J7X CBG C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J7X CBF C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J7X NAN N[5a](C[5a]C[5a]C)2{2|H<1>} +J7X CAL C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J7X CAK C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J7X CAJ C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J7X CAA C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +J7X CAY C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +J7X CBD C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J7X CBC C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J7X CBB C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +J7X CBA C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J7X CAZ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J7X H1 H(C[5a]C[5a]2) +J7X H2 H(C[5a]C[5a]2) +J7X H3 H(C[5a]C[5a]2) +J7X H4 H(C[5a]C[5a]2) +J7X H5 H(C[5a]C[5a]2) +J7X H6 H(C[6a]C[6a]2) +J7X H7 H(C[6a]C[6a]2) +J7X H8 H(C[6a]C[6a]2) +J7X H9 H(C[6a]C[6a]2) +J7X H10 H(C[6a]C[6a]2) +J7X H11 H(C[6a]C[6a]2) +J7X H12 H(C[6a]C[6a]2) +J7X H13 H(C[6a]C[6a]2) +J7X H14 H(C[6a]C[6a]2) +J7X H15 H(C[6a]C[6a]2) +J7X H16 H(C[5a]C[5a]2) +J7X H17 H(C[6a]C[6a]2) +J7X H18 H(C[6a]C[6a]2) +J7X H19 H(C[6a]C[6a]2) +J7X H20 H(C[6a]C[6a]2) +J7X H21 H(C[6a]C[6a]2) +J7X H22 H(C[5a]C[5a]2) +J7X H23 H(C[5a]C[5a]2) +J7X H24 H(C[6a]C[6a]2) +J7X H25 H(C[6a]C[6a]2) +J7X H26 H(C[6a]C[6a]2) +J7X H27 H(C[6a]C[6a]2) +J7X H28 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +J7X NAI MN SINGLE n 2.05 0.05 2.05 0.05 +J7X NAX MN SINGLE n 2.05 0.05 2.05 0.05 +J7X MN NAN SINGLE n 2.05 0.05 2.05 0.05 +J7X MN NAS SINGLE n 2.05 0.05 2.05 0.05 +J7X CBU CBT SINGLE y 1.376 0.0151 1.376 0.0151 +J7X CBT CBS DOUBLE y 1.376 0.0130 1.376 0.0130 +J7X CBV CBU DOUBLE y 1.385 0.0100 1.385 0.0100 +J7X CBS CBR SINGLE y 1.385 0.0100 1.385 0.0100 +J7X CBV CBQ SINGLE y 1.388 0.0127 1.388 0.0127 +J7X CBR CBQ DOUBLE y 1.388 0.0127 1.388 0.0127 +J7X CBQ CAD SINGLE n 1.497 0.0112 1.497 0.0112 +J7X CAG CAF SINGLE y 1.351 0.0167 1.351 0.0167 +J7X CAF CAE DOUBLE y 1.383 0.0200 1.383 0.0200 +J7X CAH CAG DOUBLE y 1.383 0.0200 1.383 0.0200 +J7X CBC CBB SINGLE y 1.376 0.0151 1.376 0.0151 +J7X CBB CBA DOUBLE y 1.376 0.0130 1.376 0.0130 +J7X CBD CBC DOUBLE y 1.385 0.0100 1.385 0.0100 +J7X CAD CAE SINGLE n 1.402 0.0200 1.402 0.0200 +J7X NAI CAE SINGLE y 1.359 0.0200 1.359 0.0200 +J7X CAW CAD DOUBLE n 1.402 0.0200 1.402 0.0200 +J7X CBA CAZ SINGLE y 1.385 0.0100 1.385 0.0100 +J7X CAY CBD SINGLE y 1.388 0.0127 1.388 0.0127 +J7X CAH NAI SINGLE y 1.359 0.0200 1.359 0.0200 +J7X CAH CAA SINGLE n 1.402 0.0200 1.402 0.0200 +J7X CAY CAZ DOUBLE y 1.388 0.0127 1.388 0.0127 +J7X CAA CAY SINGLE n 1.497 0.0112 1.497 0.0112 +J7X CAV CAW SINGLE y 1.383 0.0200 1.383 0.0200 +J7X CAU CAV DOUBLE y 1.351 0.0167 1.351 0.0167 +J7X CAW NAX SINGLE y 1.359 0.0200 1.359 0.0200 +J7X CAJ CAA DOUBLE n 1.402 0.0200 1.402 0.0200 +J7X CAT CAU SINGLE y 1.383 0.0200 1.383 0.0200 +J7X CAT NAX DOUBLE y 1.359 0.0200 1.359 0.0200 +J7X NAN CAJ SINGLE y 1.359 0.0200 1.359 0.0200 +J7X CAK CAJ SINGLE y 1.383 0.0200 1.383 0.0200 +J7X CAT CAC SINGLE n 1.402 0.0200 1.402 0.0200 +J7X CAM NAN DOUBLE y 1.359 0.0200 1.359 0.0200 +J7X CAL CAK DOUBLE y 1.351 0.0167 1.351 0.0167 +J7X CAC CBK SINGLE n 1.497 0.0112 1.497 0.0112 +J7X CAC CAR DOUBLE n 1.402 0.0200 1.402 0.0200 +J7X CAM CAL SINGLE y 1.383 0.0200 1.383 0.0200 +J7X CAM CAB SINGLE n 1.402 0.0200 1.402 0.0200 +J7X NAS CAR SINGLE y 1.359 0.0200 1.359 0.0200 +J7X CAO NAS SINGLE y 1.359 0.0200 1.359 0.0200 +J7X CBK CBP DOUBLE y 1.388 0.0127 1.388 0.0127 +J7X CBK CBL SINGLE y 1.388 0.0127 1.388 0.0127 +J7X CBP CBO SINGLE y 1.385 0.0100 1.385 0.0100 +J7X CAQ CAR SINGLE y 1.383 0.0200 1.383 0.0200 +J7X CBM CBL DOUBLE y 1.385 0.0100 1.385 0.0100 +J7X CAO CAB DOUBLE n 1.402 0.0200 1.402 0.0200 +J7X CAB CBE SINGLE n 1.497 0.0112 1.497 0.0112 +J7X CAP CAO SINGLE y 1.383 0.0200 1.383 0.0200 +J7X CBO CBN DOUBLE y 1.376 0.0151 1.376 0.0151 +J7X CBN CBM SINGLE y 1.376 0.0130 1.376 0.0130 +J7X CAP CAQ DOUBLE y 1.351 0.0167 1.351 0.0167 +J7X CBE CBJ DOUBLE y 1.388 0.0127 1.388 0.0127 +J7X CBE CBF SINGLE y 1.388 0.0127 1.388 0.0127 +J7X CBJ CBI SINGLE y 1.385 0.0100 1.385 0.0100 +J7X CBG CBF DOUBLE y 1.385 0.0100 1.385 0.0100 +J7X CBI CBH DOUBLE y 1.376 0.0151 1.376 0.0151 +J7X CBH CBG SINGLE y 1.376 0.0130 1.376 0.0130 +J7X CAU H1 SINGLE n 1.085 0.0150 0.943 0.0139 +J7X CAV H2 SINGLE n 1.085 0.0150 0.943 0.0139 +J7X CAG H3 SINGLE n 1.085 0.0150 0.943 0.0139 +J7X CAP H4 SINGLE n 1.085 0.0150 0.943 0.0139 +J7X CAQ H5 SINGLE n 1.085 0.0150 0.943 0.0139 +J7X CBV H6 SINGLE n 1.085 0.0150 0.942 0.0169 +J7X CBU H7 SINGLE n 1.085 0.0150 0.943 0.0175 +J7X CBT H8 SINGLE n 1.085 0.0150 0.944 0.0170 +J7X CBS H9 SINGLE n 1.085 0.0150 0.943 0.0175 +J7X CBR H10 SINGLE n 1.085 0.0150 0.942 0.0169 +J7X CBP H11 SINGLE n 1.085 0.0150 0.942 0.0169 +J7X CBO H12 SINGLE n 1.085 0.0150 0.943 0.0175 +J7X CBN H13 SINGLE n 1.085 0.0150 0.944 0.0170 +J7X CBM H14 SINGLE n 1.085 0.0150 0.943 0.0175 +J7X CBL H15 SINGLE n 1.085 0.0150 0.942 0.0169 +J7X CAF H16 SINGLE n 1.085 0.0150 0.943 0.0139 +J7X CBJ H17 SINGLE n 1.085 0.0150 0.942 0.0169 +J7X CBI H18 SINGLE n 1.085 0.0150 0.943 0.0175 +J7X CBH H19 SINGLE n 1.085 0.0150 0.944 0.0170 +J7X CBG H20 SINGLE n 1.085 0.0150 0.943 0.0175 +J7X CBF H21 SINGLE n 1.085 0.0150 0.942 0.0169 +J7X CAL H22 SINGLE n 1.085 0.0150 0.943 0.0139 +J7X CAK H23 SINGLE n 1.085 0.0150 0.943 0.0139 +J7X CBD H24 SINGLE n 1.085 0.0150 0.942 0.0169 +J7X CBC H25 SINGLE n 1.085 0.0150 0.943 0.0175 +J7X CBB H26 SINGLE n 1.085 0.0150 0.944 0.0170 +J7X CBA H27 SINGLE n 1.085 0.0150 0.943 0.0175 +J7X CAZ H28 SINGLE n 1.085 0.0150 0.942 0.0169 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +J7X MN NAI CAE 126.8720 5.0 +J7X MN NAI CAH 126.8720 5.0 +J7X MN NAX CAW 126.8720 5.0 +J7X MN NAX CAT 126.8720 5.0 +J7X MN NAN CAJ 126.8720 5.0 +J7X MN NAN CAM 126.8720 5.0 +J7X MN NAS CAR 126.8720 5.0 +J7X MN NAS CAO 126.8720 5.0 +J7X CAU CAT NAX 108.433 1.50 +J7X CAU CAT CAC 128.970 3.00 +J7X NAX CAT CAC 122.598 3.00 +J7X CAV CAU CAT 108.440 3.00 +J7X CAV CAU H1 126.244 1.50 +J7X CAT CAU H1 125.316 3.00 +J7X CAW CAV CAU 108.440 3.00 +J7X CAW CAV H2 125.316 3.00 +J7X CAU CAV H2 126.244 1.50 +J7X CAD CAW CAV 128.970 3.00 +J7X CAD CAW NAX 122.598 3.00 +J7X CAV CAW NAX 108.433 1.50 +J7X CAG CAH NAI 108.433 1.50 +J7X CAG CAH CAA 128.970 3.00 +J7X NAI CAH CAA 122.598 3.00 +J7X CAF CAG CAH 108.440 3.00 +J7X CAF CAG H3 126.244 1.50 +J7X CAH CAG H3 125.316 3.00 +J7X NAN CAM CAL 108.433 1.50 +J7X NAN CAM CAB 122.598 3.00 +J7X CAL CAM CAB 128.970 3.00 +J7X CAO CAP CAQ 108.440 3.00 +J7X CAO CAP H4 125.316 3.00 +J7X CAQ CAP H4 126.244 1.50 +J7X NAS CAO CAB 122.598 3.00 +J7X NAS CAO CAP 108.433 1.50 +J7X CAB CAO CAP 128.970 3.00 +J7X CAR CAQ CAP 108.440 3.00 +J7X CAR CAQ H5 125.316 3.00 +J7X CAP CAQ H5 126.244 1.50 +J7X CBU CBV CBQ 120.559 1.50 +J7X CBU CBV H6 119.724 1.50 +J7X CBQ CBV H6 119.717 1.50 +J7X CBT CBU CBV 120.230 1.50 +J7X CBT CBU H7 119.940 1.50 +J7X CBV CBU H7 119.830 1.50 +J7X CBU CBT CBS 119.922 1.50 +J7X CBU CBT H8 120.039 1.50 +J7X CBS CBT H8 120.039 1.50 +J7X CBT CBS CBR 120.230 1.50 +J7X CBT CBS H9 119.940 1.50 +J7X CBR CBS H9 119.830 1.50 +J7X CBS CBR CBQ 120.559 1.50 +J7X CBS CBR H10 119.724 1.50 +J7X CBQ CBR H10 119.717 1.50 +J7X CBV CBQ CBR 118.500 1.50 +J7X CBV CBQ CAD 120.750 1.50 +J7X CBR CBQ CAD 120.750 1.50 +J7X CBQ CAD CAE 116.754 3.00 +J7X CBQ CAD CAW 116.754 3.00 +J7X CAE CAD CAW 126.493 3.00 +J7X CAW NAX CAT 106.256 1.50 +J7X CAT CAC CBK 116.754 3.00 +J7X CAT CAC CAR 126.493 3.00 +J7X CBK CAC CAR 116.754 3.00 +J7X CAC CBK CBP 120.750 1.50 +J7X CAC CBK CBL 120.750 1.50 +J7X CBP CBK CBL 118.500 1.50 +J7X CBK CBP CBO 120.559 1.50 +J7X CBK CBP H11 119.717 1.50 +J7X CBO CBP H11 119.724 1.50 +J7X CBP CBO CBN 120.230 1.50 +J7X CBP CBO H12 119.830 1.50 +J7X CBN CBO H12 119.940 1.50 +J7X CBO CBN CBM 119.922 1.50 +J7X CBO CBN H13 120.039 1.50 +J7X CBM CBN H13 120.039 1.50 +J7X CBL CBM CBN 120.230 1.50 +J7X CBL CBM H14 119.830 1.50 +J7X CBN CBM H14 119.940 1.50 +J7X CBK CBL CBM 120.559 1.50 +J7X CBK CBL H15 119.717 1.50 +J7X CBM CBL H15 119.724 1.50 +J7X CAE NAI CAH 106.256 1.50 +J7X CAG CAF CAE 108.440 3.00 +J7X CAG CAF H16 126.244 1.50 +J7X CAE CAF H16 125.316 3.00 +J7X CAF CAE CAD 128.970 3.00 +J7X CAF CAE NAI 108.433 1.50 +J7X CAD CAE NAI 122.598 3.00 +J7X CAR NAS CAO 106.256 1.50 +J7X CAC CAR NAS 122.598 3.00 +J7X CAC CAR CAQ 128.970 3.00 +J7X NAS CAR CAQ 108.433 1.50 +J7X CAM CAB CAO 126.493 3.00 +J7X CAM CAB CBE 116.754 3.00 +J7X CAO CAB CBE 116.754 3.00 +J7X CAB CBE CBJ 120.750 1.50 +J7X CAB CBE CBF 120.750 1.50 +J7X CBJ CBE CBF 118.500 1.50 +J7X CBE CBJ CBI 120.559 1.50 +J7X CBE CBJ H17 119.717 1.50 +J7X CBI CBJ H17 119.724 1.50 +J7X CBJ CBI CBH 120.230 1.50 +J7X CBJ CBI H18 119.830 1.50 +J7X CBH CBI H18 119.940 1.50 +J7X CBI CBH CBG 119.922 1.50 +J7X CBI CBH H19 120.039 1.50 +J7X CBG CBH H19 120.039 1.50 +J7X CBF CBG CBH 120.230 1.50 +J7X CBF CBG H20 119.830 1.50 +J7X CBH CBG H20 119.940 1.50 +J7X CBE CBF CBG 120.559 1.50 +J7X CBE CBF H21 119.717 1.50 +J7X CBG CBF H21 119.724 1.50 +J7X CAJ NAN CAM 106.256 1.50 +J7X CAK CAL CAM 108.440 3.00 +J7X CAK CAL H22 126.244 1.50 +J7X CAM CAL H22 125.316 3.00 +J7X CAJ CAK CAL 108.440 3.00 +J7X CAJ CAK H23 125.316 3.00 +J7X CAL CAK H23 126.244 1.50 +J7X CAA CAJ NAN 122.598 3.00 +J7X CAA CAJ CAK 128.970 3.00 +J7X NAN CAJ CAK 108.433 1.50 +J7X CAH CAA CAY 116.754 3.00 +J7X CAH CAA CAJ 126.493 3.00 +J7X CAY CAA CAJ 116.754 3.00 +J7X CBD CAY CAZ 118.500 1.50 +J7X CBD CAY CAA 120.750 1.50 +J7X CAZ CAY CAA 120.750 1.50 +J7X CBC CBD CAY 120.559 1.50 +J7X CBC CBD H24 119.724 1.50 +J7X CAY CBD H24 119.717 1.50 +J7X CBB CBC CBD 120.230 1.50 +J7X CBB CBC H25 119.940 1.50 +J7X CBD CBC H25 119.830 1.50 +J7X CBC CBB CBA 119.922 1.50 +J7X CBC CBB H26 120.039 1.50 +J7X CBA CBB H26 120.039 1.50 +J7X CBB CBA CAZ 120.230 1.50 +J7X CBB CBA H27 119.940 1.50 +J7X CAZ CBA H27 119.830 1.50 +J7X CBA CAZ CAY 120.559 1.50 +J7X CBA CAZ H28 119.724 1.50 +J7X CAY CAZ H28 119.717 1.50 +J7X NAS MN NAX 90.04 7.36 +J7X NAS MN NAI 180.0 8.95 +J7X NAS MN NAN 90.04 7.36 +J7X NAX MN NAI 90.04 7.36 +J7X NAX MN NAN 180.0 8.95 +J7X NAI MN NAN 90.04 7.36 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +J7X const_0 CAC CAT CAU CAV 180.000 0.0 1 +J7X const_1 CAC CAT NAX CAW 180.000 0.0 1 +J7X sp2_sp2_1 CBK CAC CAT CAU 180.000 5.0 2 +J7X const_2 CBT CBU CBV CBQ 0.000 0.0 1 +J7X const_3 CAD CBQ CBV CBU 180.000 0.0 1 +J7X const_4 CBS CBT CBU CBV 0.000 0.0 1 +J7X const_5 CBR CBS CBT CBU 0.000 0.0 1 +J7X const_6 CBQ CBR CBS CBT 0.000 0.0 1 +J7X const_7 CAD CBQ CBR CBS 180.000 0.0 1 +J7X sp2_sp2_2 CAE CAD CBQ CBV 180.000 5.0 2 +J7X sp2_sp2_3 CBQ CAD CAE CAF 180.000 5.0 2 +J7X sp2_sp2_4 CAT CAC CBK CBP 180.000 5.0 2 +J7X sp2_sp2_5 CAT CAC CAR NAS 0.000 5.0 2 +J7X const_8 CAC CBK CBP CBO 180.000 0.0 1 +J7X const_9 CAC CBK CBL CBM 180.000 0.0 1 +J7X const_10 CAT CAU CAV CAW 0.000 0.0 1 +J7X const_11 CBN CBO CBP CBK 0.000 0.0 1 +J7X const_12 CBM CBN CBO CBP 0.000 0.0 1 +J7X const_13 CBL CBM CBN CBO 0.000 0.0 1 +J7X const_14 CBK CBL CBM CBN 0.000 0.0 1 +J7X const_15 CAD CAE NAI CAH 180.000 0.0 1 +J7X const_16 CAD CAE CAF CAG 180.000 0.0 1 +J7X const_17 CAC CAR NAS CAO 180.000 0.0 1 +J7X const_18 CAU CAV CAW CAD 180.000 0.0 1 +J7X sp2_sp2_6 CAM CAB CBE CBJ 180.000 5.0 2 +J7X const_19 CAB CBE CBJ CBI 180.000 0.0 1 +J7X const_20 CAB CBE CBF CBG 180.000 0.0 1 +J7X const_21 CBH CBI CBJ CBE 0.000 0.0 1 +J7X const_22 CBG CBH CBI CBJ 0.000 0.0 1 +J7X const_23 CBF CBG CBH CBI 0.000 0.0 1 +J7X const_24 CBE CBF CBG CBH 0.000 0.0 1 +J7X const_25 CAA CAJ NAN CAM 180.000 0.0 1 +J7X const_26 CAJ CAK CAL CAM 0.000 0.0 1 +J7X const_27 CAA CAJ CAK CAL 180.000 0.0 1 +J7X sp2_sp2_7 CBQ CAD CAW CAV 180.000 5.0 2 +J7X const_28 CAD CAW NAX CAT 180.000 0.0 1 +J7X sp2_sp2_8 CAH CAA CAJ NAN 0.000 5.0 2 +J7X sp2_sp2_9 CAH CAA CAY CBD 180.000 5.0 2 +J7X const_29 CAA CAY CBD CBC 180.000 0.0 1 +J7X const_30 CAA CAY CAZ CBA 180.000 0.0 1 +J7X const_31 CBB CBC CBD CAY 0.000 0.0 1 +J7X const_32 CBA CBB CBC CBD 0.000 0.0 1 +J7X const_33 CAZ CBA CBB CBC 0.000 0.0 1 +J7X const_34 CAY CAZ CBA CBB 0.000 0.0 1 +J7X const_35 CAA CAH NAI CAE 180.000 0.0 1 +J7X sp2_sp2_10 CAY CAA CAH CAG 180.000 5.0 2 +J7X const_36 CAF CAG CAH CAA 180.000 0.0 1 +J7X const_37 CAE CAF CAG CAH 0.000 0.0 1 +J7X sp2_sp2_11 CAO CAB CAM NAN 0.000 5.0 2 +J7X const_38 CAB CAM NAN CAJ 180.000 0.0 1 +J7X const_39 CAK CAL CAM CAB 180.000 0.0 1 +J7X const_40 CAB CAO CAP CAQ 180.000 0.0 1 +J7X const_41 CAO CAP CAQ CAR 0.000 0.0 1 +J7X const_42 CAB CAO NAS CAR 180.000 0.0 1 +J7X sp2_sp2_12 CAM CAB CAO NAS 0.000 5.0 2 +J7X const_43 CAP CAQ CAR CAC 180.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +J7X plan-13 MN 0.060 +J7X plan-13 NAI 0.060 +J7X plan-13 CAE 0.060 +J7X plan-13 CAH 0.060 +J7X plan-14 MN 0.060 +J7X plan-14 NAX 0.060 +J7X plan-14 CAW 0.060 +J7X plan-14 CAT 0.060 +J7X plan-15 MN 0.060 +J7X plan-15 NAN 0.060 +J7X plan-15 CAJ 0.060 +J7X plan-15 CAM 0.060 +J7X plan-16 MN 0.060 +J7X plan-16 NAS 0.060 +J7X plan-16 CAR 0.060 +J7X plan-16 CAO 0.060 +J7X plan-1 CAC 0.020 +J7X plan-1 CAD 0.020 +J7X plan-1 CAT 0.020 +J7X plan-1 CAU 0.020 +J7X plan-1 CAV 0.020 +J7X plan-1 CAW 0.020 +J7X plan-1 H1 0.020 +J7X plan-1 H2 0.020 +J7X plan-1 NAX 0.020 +J7X plan-2 CAD 0.020 +J7X plan-2 CBQ 0.020 +J7X plan-2 CBR 0.020 +J7X plan-2 CBS 0.020 +J7X plan-2 CBT 0.020 +J7X plan-2 CBU 0.020 +J7X plan-2 CBV 0.020 +J7X plan-2 H10 0.020 +J7X plan-2 H6 0.020 +J7X plan-2 H7 0.020 +J7X plan-2 H8 0.020 +J7X plan-2 H9 0.020 +J7X plan-3 CAC 0.020 +J7X plan-3 CBK 0.020 +J7X plan-3 CBL 0.020 +J7X plan-3 CBM 0.020 +J7X plan-3 CBN 0.020 +J7X plan-3 CBO 0.020 +J7X plan-3 CBP 0.020 +J7X plan-3 H11 0.020 +J7X plan-3 H12 0.020 +J7X plan-3 H13 0.020 +J7X plan-3 H14 0.020 +J7X plan-3 H15 0.020 +J7X plan-4 CAA 0.020 +J7X plan-4 CAD 0.020 +J7X plan-4 CAE 0.020 +J7X plan-4 CAF 0.020 +J7X plan-4 CAG 0.020 +J7X plan-4 CAH 0.020 +J7X plan-4 H16 0.020 +J7X plan-4 H3 0.020 +J7X plan-4 NAI 0.020 +J7X plan-5 CAB 0.020 +J7X plan-5 CAC 0.020 +J7X plan-5 CAO 0.020 +J7X plan-5 CAP 0.020 +J7X plan-5 CAQ 0.020 +J7X plan-5 CAR 0.020 +J7X plan-5 H4 0.020 +J7X plan-5 H5 0.020 +J7X plan-5 NAS 0.020 +J7X plan-6 CAB 0.020 +J7X plan-6 CBE 0.020 +J7X plan-6 CBF 0.020 +J7X plan-6 CBG 0.020 +J7X plan-6 CBH 0.020 +J7X plan-6 CBI 0.020 +J7X plan-6 CBJ 0.020 +J7X plan-6 H17 0.020 +J7X plan-6 H18 0.020 +J7X plan-6 H19 0.020 +J7X plan-6 H20 0.020 +J7X plan-6 H21 0.020 +J7X plan-7 CAA 0.020 +J7X plan-7 CAB 0.020 +J7X plan-7 CAJ 0.020 +J7X plan-7 CAK 0.020 +J7X plan-7 CAL 0.020 +J7X plan-7 CAM 0.020 +J7X plan-7 H22 0.020 +J7X plan-7 H23 0.020 +J7X plan-7 NAN 0.020 +J7X plan-8 CAA 0.020 +J7X plan-8 CAY 0.020 +J7X plan-8 CAZ 0.020 +J7X plan-8 CBA 0.020 +J7X plan-8 CBB 0.020 +J7X plan-8 CBC 0.020 +J7X plan-8 CBD 0.020 +J7X plan-8 H24 0.020 +J7X plan-8 H25 0.020 +J7X plan-8 H26 0.020 +J7X plan-8 H27 0.020 +J7X plan-8 H28 0.020 +J7X plan-9 CAD 0.020 +J7X plan-9 CAE 0.020 +J7X plan-9 CAW 0.020 +J7X plan-9 CBQ 0.020 +J7X plan-10 CAC 0.020 +J7X plan-10 CAR 0.020 +J7X plan-10 CAT 0.020 +J7X plan-10 CBK 0.020 +J7X plan-11 CAB 0.020 +J7X plan-11 CAM 0.020 +J7X plan-11 CAO 0.020 +J7X plan-11 CBE 0.020 +J7X plan-12 CAA 0.020 +J7X plan-12 CAH 0.020 +J7X plan-12 CAJ 0.020 +J7X plan-12 CAY 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +J7X ring-1 CAT YES +J7X ring-1 CAU YES +J7X ring-1 CAV YES +J7X ring-1 CAW YES +J7X ring-1 NAX YES +J7X ring-2 CBV YES +J7X ring-2 CBU YES +J7X ring-2 CBT YES +J7X ring-2 CBS YES +J7X ring-2 CBR YES +J7X ring-2 CBQ YES +J7X ring-3 CBK YES +J7X ring-3 CBP YES +J7X ring-3 CBO YES +J7X ring-3 CBN YES +J7X ring-3 CBM YES +J7X ring-3 CBL YES +J7X ring-4 CAH YES +J7X ring-4 CAG YES +J7X ring-4 NAI YES +J7X ring-4 CAF YES +J7X ring-4 CAE YES +J7X ring-5 CAP YES +J7X ring-5 CAO YES +J7X ring-5 CAQ YES +J7X ring-5 NAS YES +J7X ring-5 CAR YES +J7X ring-6 CBE YES +J7X ring-6 CBJ YES +J7X ring-6 CBI YES +J7X ring-6 CBH YES +J7X ring-6 CBG YES +J7X ring-6 CBF YES +J7X ring-7 CAM YES +J7X ring-7 NAN YES +J7X ring-7 CAL YES +J7X ring-7 CAK YES +J7X ring-7 CAJ YES +J7X ring-8 CAY YES +J7X ring-8 CBD YES +J7X ring-8 CBC YES +J7X ring-8 CBB YES +J7X ring-8 CBA YES +J7X ring-8 CAZ YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J7X acedrg 311 'dictionary generator' +J7X 'acedrg_database' 12 'data source' +J7X rdkit 2019.09.1 'Chemoinformatics tool' +J7X servalcat 0.4.93 'optimization tool' +J7X metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/J83.cif b/j/J83.cif new file mode 100644 index 000000000..514e745d8 --- /dev/null +++ b/j/J83.cif @@ -0,0 +1,687 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +J83 J83 "Co-5,10,15,20-Tetraphenylporphyrin " NON-POLYMER 76 48 . + +data_comp_J83 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +J83 CO CO CO CO 2.00 10.021 32.317 4.246 +J83 CAJ CAJ C CR5 0 7.459 30.693 4.198 +J83 CAH CAH C CR5 0 8.763 30.537 6.321 +J83 CAL CAL C CR15 0 6.446 31.373 2.356 +J83 CAK CAK C CR15 0 6.389 30.474 3.341 +J83 CAM CAM C CR5 0 7.589 32.139 2.530 +J83 CAR CAR C CR5 0 11.622 33.401 1.914 +J83 CAT CAT C CR5 0 12.846 33.246 4.073 +J83 CAU CAU C CR15 0 13.795 33.882 4.858 +J83 CAV CAV C CR15 0 13.428 33.775 6.136 +J83 CAW CAW C CR5 0 12.200 33.129 6.187 +J83 CAY CAY C CR6 0 7.143 28.704 5.771 +J83 CAZ CAZ C CR16 0 7.885 27.590 6.160 +J83 CBA CBA C CR16 0 7.261 26.420 6.558 +J83 CBB CBB C CR16 0 5.892 26.367 6.664 +J83 CBC CBC C CR16 0 5.143 27.475 6.355 +J83 CBD CBD C CR16 0 5.762 28.647 5.951 +J83 CBV CBV C CR16 0 10.791 33.903 9.485 +J83 CBU CBU C CR16 0 11.090 34.359 10.758 +J83 CBT CBT C CR16 0 12.353 34.199 11.271 +J83 CBS CBS C CR16 0 13.318 33.572 10.521 +J83 CBR CBR C CR16 0 13.027 33.119 9.245 +J83 CBQ CBQ C CR6 0 11.739 33.220 8.723 +J83 CAD CAD C C 0 11.402 32.764 7.322 +J83 NAX NAX N NRD5 -1 11.815 32.849 4.887 +J83 CAC CAC C C 0 12.839 33.228 2.649 +J83 CBK CBK C CR6 0 14.215 33.184 2.025 +J83 CBP CBP C CR16 0 15.076 32.125 2.312 +J83 CBO CBO C CR16 0 16.329 32.043 1.729 +J83 CBN CBN C CR16 0 16.730 32.985 0.814 +J83 CBM CBM C CR16 0 15.884 34.016 0.484 +J83 CBL CBL C CR16 0 14.624 34.097 1.055 +J83 NAI NAI N NRD5 1 9.681 31.523 6.024 +J83 CAG CAG C CR15 0 8.799 30.310 7.690 +J83 CAF CAF C CR15 0 9.769 31.060 8.215 +J83 CAE CAE C CR5 0 10.299 31.860 7.210 +J83 NAS NAS N NRD5 1 10.380 33.114 2.454 +J83 CAQ CAQ C CR15 0 11.429 33.793 0.599 +J83 CAP CAP C CR15 0 10.121 33.815 0.345 +J83 CAO CAO C CR5 0 9.443 33.358 1.463 +J83 CAB CAB C C 0 8.043 33.211 1.712 +J83 CBE CBE C CR6 0 6.946 33.885 0.921 +J83 CBJ CBJ C CR16 0 5.938 34.573 1.593 +J83 CBI CBI C CR16 0 4.934 35.230 0.900 +J83 CBH CBH C CR16 0 4.945 35.257 -0.472 +J83 CBG CBG C CR16 0 5.951 34.620 -1.157 +J83 CBF CBF C CR16 0 6.964 33.973 -0.470 +J83 NAN NAN N NRD5 -1 8.222 31.719 3.674 +J83 CAA CAA C C 0 7.834 29.990 5.384 +J83 H1 H1 H H 0 5.839 31.443 1.638 +J83 H2 H2 H H 0 5.711 29.832 3.455 +J83 H3 H3 H H 0 14.591 34.278 4.545 +J83 H4 H4 H H 0 13.921 34.091 6.872 +J83 H5 H5 H H 0 8.823 27.607 6.074 +J83 H6 H6 H H 0 7.779 25.661 6.770 +J83 H7 H7 H H 0 5.469 25.573 6.949 +J83 H8 H8 H H 0 4.203 27.443 6.427 +J83 H9 H9 H H 0 5.234 29.395 5.732 +J83 H10 H10 H H 0 9.917 34.010 9.148 +J83 H11 H11 H H 0 10.425 34.789 11.270 +J83 H12 H12 H H 0 12.557 34.517 12.136 +J83 H13 H13 H H 0 14.186 33.460 10.871 +J83 H14 H14 H H 0 13.693 32.674 8.752 +J83 H15 H15 H H 0 14.817 31.475 2.943 +J83 H16 H16 H H 0 16.907 31.334 1.958 +J83 H17 H17 H H 0 17.583 32.925 0.414 +J83 H18 H18 H H 0 16.156 34.665 -0.144 +J83 H19 H19 H H 0 14.069 34.823 0.837 +J83 H20 H20 H H 0 8.262 29.696 8.162 +J83 H21 H21 H H 0 10.018 31.075 9.124 +J83 H22 H22 H H 0 12.101 34.050 -0.005 +J83 H23 H23 H H 0 9.735 34.046 -0.480 +J83 H24 H24 H H 0 5.915 34.556 2.535 +J83 H25 H25 H H 0 4.245 35.666 1.374 +J83 H26 H26 H H 0 4.263 35.710 -0.943 +J83 H27 H27 H H 0 5.961 34.637 -2.100 +J83 H28 H28 H H 0 7.627 33.520 -0.955 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J83 CAJ C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J83 CAH C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J83 CAL C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J83 CAK C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J83 CAM C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J83 CAR C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J83 CAT C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J83 CAU C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J83 CAV C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J83 CAW C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J83 CAY C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +J83 CAZ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J83 CBA C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J83 CBB C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +J83 CBC C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J83 CBD C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J83 CBV C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J83 CBU C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J83 CBT C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +J83 CBS C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J83 CBR C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J83 CBQ C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +J83 CAD C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +J83 NAX N[5a](C[5a]C[5a]C)2{2|H<1>} +J83 CAC C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +J83 CBK C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +J83 CBP C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J83 CBO C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J83 CBN C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +J83 CBM C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J83 CBL C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J83 NAI N[5a](C[5a]C[5a]C)2{2|H<1>} +J83 CAG C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J83 CAF C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J83 CAE C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J83 NAS N[5a](C[5a]C[5a]C)2{2|H<1>} +J83 CAQ C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J83 CAP C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J83 CAO C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J83 CAB C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +J83 CBE C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +J83 CBJ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J83 CBI C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J83 CBH C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +J83 CBG C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J83 CBF C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J83 NAN N[5a](C[5a]C[5a]C)2{2|H<1>} +J83 CAA C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +J83 H1 H(C[5a]C[5a]2) +J83 H2 H(C[5a]C[5a]2) +J83 H3 H(C[5a]C[5a]2) +J83 H4 H(C[5a]C[5a]2) +J83 H5 H(C[6a]C[6a]2) +J83 H6 H(C[6a]C[6a]2) +J83 H7 H(C[6a]C[6a]2) +J83 H8 H(C[6a]C[6a]2) +J83 H9 H(C[6a]C[6a]2) +J83 H10 H(C[6a]C[6a]2) +J83 H11 H(C[6a]C[6a]2) +J83 H12 H(C[6a]C[6a]2) +J83 H13 H(C[6a]C[6a]2) +J83 H14 H(C[6a]C[6a]2) +J83 H15 H(C[6a]C[6a]2) +J83 H16 H(C[6a]C[6a]2) +J83 H17 H(C[6a]C[6a]2) +J83 H18 H(C[6a]C[6a]2) +J83 H19 H(C[6a]C[6a]2) +J83 H20 H(C[5a]C[5a]2) +J83 H21 H(C[5a]C[5a]2) +J83 H22 H(C[5a]C[5a]2) +J83 H23 H(C[5a]C[5a]2) +J83 H24 H(C[6a]C[6a]2) +J83 H25 H(C[6a]C[6a]2) +J83 H26 H(C[6a]C[6a]2) +J83 H27 H(C[6a]C[6a]2) +J83 H28 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +J83 NAS CO SINGLE n 1.95 0.03 1.95 0.03 +J83 NAN CO SINGLE n 1.95 0.03 1.95 0.03 +J83 CO NAX SINGLE n 1.95 0.03 1.95 0.03 +J83 CO NAI SINGLE n 1.95 0.03 1.95 0.03 +J83 CBH CBG DOUBLE y 1.376 0.0130 1.376 0.0130 +J83 CBI CBH SINGLE y 1.376 0.0151 1.376 0.0151 +J83 CBG CBF SINGLE y 1.385 0.0100 1.385 0.0100 +J83 CBJ CBI DOUBLE y 1.385 0.0100 1.385 0.0100 +J83 CBE CBF DOUBLE y 1.388 0.0127 1.388 0.0127 +J83 CBE CBJ SINGLE y 1.388 0.0127 1.388 0.0127 +J83 CAB CBE SINGLE n 1.497 0.0112 1.497 0.0112 +J83 CAQ CAP DOUBLE y 1.351 0.0167 1.351 0.0167 +J83 CAP CAO SINGLE y 1.383 0.0200 1.383 0.0200 +J83 CAR CAQ SINGLE y 1.383 0.0200 1.383 0.0200 +J83 CBN CBM DOUBLE y 1.376 0.0130 1.376 0.0130 +J83 CBO CBN SINGLE y 1.376 0.0151 1.376 0.0151 +J83 CBM CBL SINGLE y 1.385 0.0100 1.385 0.0100 +J83 CBP CBO DOUBLE y 1.385 0.0100 1.385 0.0100 +J83 CAO CAB DOUBLE n 1.402 0.0200 1.402 0.0200 +J83 CAM CAB SINGLE n 1.402 0.0200 1.402 0.0200 +J83 NAS CAO SINGLE y 1.359 0.0200 1.359 0.0200 +J83 CBK CBL DOUBLE y 1.388 0.0127 1.388 0.0127 +J83 CBK CBP SINGLE y 1.388 0.0127 1.388 0.0127 +J83 CAR NAS DOUBLE y 1.359 0.0200 1.359 0.0200 +J83 CAR CAC SINGLE n 1.402 0.0200 1.402 0.0200 +J83 CAC CBK SINGLE n 1.497 0.0112 1.497 0.0112 +J83 CAL CAM DOUBLE y 1.383 0.0200 1.383 0.0200 +J83 CAL CAK SINGLE y 1.351 0.0167 1.351 0.0167 +J83 CAM NAN SINGLE y 1.359 0.0200 1.359 0.0200 +J83 CAT CAC DOUBLE n 1.402 0.0200 1.402 0.0200 +J83 CAJ CAK DOUBLE y 1.383 0.0200 1.383 0.0200 +J83 CAJ NAN SINGLE y 1.359 0.0200 1.359 0.0200 +J83 CAT NAX SINGLE y 1.359 0.0200 1.359 0.0200 +J83 CAT CAU SINGLE y 1.383 0.0200 1.383 0.0200 +J83 CAJ CAA SINGLE n 1.402 0.0200 1.402 0.0200 +J83 CAW NAX SINGLE y 1.359 0.0200 1.359 0.0200 +J83 CAU CAV DOUBLE y 1.351 0.0167 1.351 0.0167 +J83 CAY CAA SINGLE n 1.497 0.0112 1.497 0.0112 +J83 CAH CAA DOUBLE n 1.402 0.0200 1.402 0.0200 +J83 CAH NAI SINGLE y 1.359 0.0200 1.359 0.0200 +J83 NAI CAE DOUBLE y 1.359 0.0200 1.359 0.0200 +J83 CAV CAW SINGLE y 1.383 0.0200 1.383 0.0200 +J83 CAW CAD DOUBLE n 1.402 0.0200 1.402 0.0200 +J83 CAY CAZ DOUBLE y 1.388 0.0127 1.388 0.0127 +J83 CAY CBD SINGLE y 1.388 0.0127 1.388 0.0127 +J83 CAZ CBA SINGLE y 1.385 0.0100 1.385 0.0100 +J83 CAH CAG SINGLE y 1.383 0.0200 1.383 0.0200 +J83 CBC CBD DOUBLE y 1.385 0.0100 1.385 0.0100 +J83 CBA CBB DOUBLE y 1.376 0.0130 1.376 0.0130 +J83 CAD CAE SINGLE n 1.402 0.0200 1.402 0.0200 +J83 CAF CAE SINGLE y 1.383 0.0200 1.383 0.0200 +J83 CBQ CAD SINGLE n 1.497 0.0112 1.497 0.0112 +J83 CBB CBC SINGLE y 1.376 0.0151 1.376 0.0151 +J83 CAG CAF DOUBLE y 1.351 0.0167 1.351 0.0167 +J83 CBR CBQ SINGLE y 1.388 0.0127 1.388 0.0127 +J83 CBV CBQ DOUBLE y 1.388 0.0127 1.388 0.0127 +J83 CBS CBR DOUBLE y 1.385 0.0100 1.385 0.0100 +J83 CBV CBU SINGLE y 1.385 0.0100 1.385 0.0100 +J83 CBT CBS SINGLE y 1.376 0.0130 1.376 0.0130 +J83 CBU CBT DOUBLE y 1.376 0.0151 1.376 0.0151 +J83 CAL H1 SINGLE n 1.085 0.0150 0.943 0.0139 +J83 CAK H2 SINGLE n 1.085 0.0150 0.943 0.0139 +J83 CAU H3 SINGLE n 1.085 0.0150 0.943 0.0139 +J83 CAV H4 SINGLE n 1.085 0.0150 0.943 0.0139 +J83 CAZ H5 SINGLE n 1.085 0.0150 0.942 0.0169 +J83 CBA H6 SINGLE n 1.085 0.0150 0.943 0.0175 +J83 CBB H7 SINGLE n 1.085 0.0150 0.944 0.0170 +J83 CBC H8 SINGLE n 1.085 0.0150 0.943 0.0175 +J83 CBD H9 SINGLE n 1.085 0.0150 0.942 0.0169 +J83 CBV H10 SINGLE n 1.085 0.0150 0.942 0.0169 +J83 CBU H11 SINGLE n 1.085 0.0150 0.943 0.0175 +J83 CBT H12 SINGLE n 1.085 0.0150 0.944 0.0170 +J83 CBS H13 SINGLE n 1.085 0.0150 0.943 0.0175 +J83 CBR H14 SINGLE n 1.085 0.0150 0.942 0.0169 +J83 CBP H15 SINGLE n 1.085 0.0150 0.942 0.0169 +J83 CBO H16 SINGLE n 1.085 0.0150 0.943 0.0175 +J83 CBN H17 SINGLE n 1.085 0.0150 0.944 0.0170 +J83 CBM H18 SINGLE n 1.085 0.0150 0.943 0.0175 +J83 CBL H19 SINGLE n 1.085 0.0150 0.942 0.0169 +J83 CAG H20 SINGLE n 1.085 0.0150 0.943 0.0139 +J83 CAF H21 SINGLE n 1.085 0.0150 0.943 0.0139 +J83 CAQ H22 SINGLE n 1.085 0.0150 0.943 0.0139 +J83 CAP H23 SINGLE n 1.085 0.0150 0.943 0.0139 +J83 CBJ H24 SINGLE n 1.085 0.0150 0.942 0.0169 +J83 CBI H25 SINGLE n 1.085 0.0150 0.943 0.0175 +J83 CBH H26 SINGLE n 1.085 0.0150 0.944 0.0170 +J83 CBG H27 SINGLE n 1.085 0.0150 0.943 0.0175 +J83 CBF H28 SINGLE n 1.085 0.0150 0.942 0.0169 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +J83 CO NAS CAO 126.8720 5.0 +J83 CO NAS CAR 126.8720 5.0 +J83 CO NAN CAM 126.8720 5.0 +J83 CO NAN CAJ 126.8720 5.0 +J83 CO NAX CAT 126.8720 5.0 +J83 CO NAX CAW 126.8720 5.0 +J83 CO NAI CAH 126.8720 5.0 +J83 CO NAI CAE 126.8720 5.0 +J83 CAK CAJ NAN 108.433 1.50 +J83 CAK CAJ CAA 128.970 3.00 +J83 NAN CAJ CAA 122.598 3.00 +J83 CAA CAH NAI 122.598 3.00 +J83 CAA CAH CAG 128.970 3.00 +J83 NAI CAH CAG 108.433 1.50 +J83 CAM CAL CAK 108.440 3.00 +J83 CAM CAL H1 125.316 3.00 +J83 CAK CAL H1 126.244 1.50 +J83 CAL CAK CAJ 108.440 3.00 +J83 CAL CAK H2 126.244 1.50 +J83 CAJ CAK H2 125.316 3.00 +J83 CAB CAM CAL 128.970 3.00 +J83 CAB CAM NAN 122.598 3.00 +J83 CAL CAM NAN 108.433 1.50 +J83 CAQ CAR NAS 108.433 1.50 +J83 CAQ CAR CAC 128.970 3.00 +J83 NAS CAR CAC 122.598 3.00 +J83 CAC CAT NAX 122.598 3.00 +J83 CAC CAT CAU 128.970 3.00 +J83 NAX CAT CAU 108.433 1.50 +J83 CAT CAU CAV 108.440 3.00 +J83 CAT CAU H3 125.316 3.00 +J83 CAV CAU H3 126.244 1.50 +J83 CAU CAV CAW 108.440 3.00 +J83 CAU CAV H4 126.244 1.50 +J83 CAW CAV H4 125.316 3.00 +J83 NAX CAW CAV 108.433 1.50 +J83 NAX CAW CAD 122.598 3.00 +J83 CAV CAW CAD 128.970 3.00 +J83 CAA CAY CAZ 120.750 1.50 +J83 CAA CAY CBD 120.750 1.50 +J83 CAZ CAY CBD 118.500 1.50 +J83 CAY CAZ CBA 120.559 1.50 +J83 CAY CAZ H5 119.717 1.50 +J83 CBA CAZ H5 119.724 1.50 +J83 CAZ CBA CBB 120.230 1.50 +J83 CAZ CBA H6 119.830 1.50 +J83 CBB CBA H6 119.940 1.50 +J83 CBA CBB CBC 119.922 1.50 +J83 CBA CBB H7 120.039 1.50 +J83 CBC CBB H7 120.039 1.50 +J83 CBD CBC CBB 120.230 1.50 +J83 CBD CBC H8 119.830 1.50 +J83 CBB CBC H8 119.940 1.50 +J83 CAY CBD CBC 120.559 1.50 +J83 CAY CBD H9 119.717 1.50 +J83 CBC CBD H9 119.724 1.50 +J83 CBQ CBV CBU 120.559 1.50 +J83 CBQ CBV H10 119.717 1.50 +J83 CBU CBV H10 119.724 1.50 +J83 CBV CBU CBT 120.230 1.50 +J83 CBV CBU H11 119.830 1.50 +J83 CBT CBU H11 119.940 1.50 +J83 CBS CBT CBU 119.922 1.50 +J83 CBS CBT H12 120.039 1.50 +J83 CBU CBT H12 120.039 1.50 +J83 CBR CBS CBT 120.230 1.50 +J83 CBR CBS H13 119.830 1.50 +J83 CBT CBS H13 119.940 1.50 +J83 CBQ CBR CBS 120.559 1.50 +J83 CBQ CBR H14 119.717 1.50 +J83 CBS CBR H14 119.724 1.50 +J83 CAD CBQ CBR 120.750 1.50 +J83 CAD CBQ CBV 120.750 1.50 +J83 CBR CBQ CBV 118.500 1.50 +J83 CAW CAD CAE 126.493 3.00 +J83 CAW CAD CBQ 116.754 3.00 +J83 CAE CAD CBQ 116.754 3.00 +J83 CAT NAX CAW 106.256 1.50 +J83 CAR CAC CBK 116.754 3.00 +J83 CAR CAC CAT 126.493 3.00 +J83 CBK CAC CAT 116.754 3.00 +J83 CBL CBK CBP 118.500 1.50 +J83 CBL CBK CAC 120.750 1.50 +J83 CBP CBK CAC 120.750 1.50 +J83 CBO CBP CBK 120.559 1.50 +J83 CBO CBP H15 119.724 1.50 +J83 CBK CBP H15 119.717 1.50 +J83 CBN CBO CBP 120.230 1.50 +J83 CBN CBO H16 119.940 1.50 +J83 CBP CBO H16 119.830 1.50 +J83 CBM CBN CBO 119.922 1.50 +J83 CBM CBN H17 120.039 1.50 +J83 CBO CBN H17 120.039 1.50 +J83 CBN CBM CBL 120.230 1.50 +J83 CBN CBM H18 119.940 1.50 +J83 CBL CBM H18 119.830 1.50 +J83 CBM CBL CBK 120.559 1.50 +J83 CBM CBL H19 119.724 1.50 +J83 CBK CBL H19 119.717 1.50 +J83 CAH NAI CAE 106.256 1.50 +J83 CAH CAG CAF 108.440 3.00 +J83 CAH CAG H20 125.316 3.00 +J83 CAF CAG H20 126.244 1.50 +J83 CAE CAF CAG 108.440 3.00 +J83 CAE CAF H21 125.316 3.00 +J83 CAG CAF H21 126.244 1.50 +J83 NAI CAE CAD 122.598 3.00 +J83 NAI CAE CAF 108.433 1.50 +J83 CAD CAE CAF 128.970 3.00 +J83 CAO NAS CAR 106.256 1.50 +J83 CAP CAQ CAR 108.440 3.00 +J83 CAP CAQ H22 126.244 1.50 +J83 CAR CAQ H22 125.316 3.00 +J83 CAQ CAP CAO 108.440 3.00 +J83 CAQ CAP H23 126.244 1.50 +J83 CAO CAP H23 125.316 3.00 +J83 CAP CAO CAB 128.970 3.00 +J83 CAP CAO NAS 108.433 1.50 +J83 CAB CAO NAS 122.598 3.00 +J83 CBE CAB CAO 116.754 3.00 +J83 CBE CAB CAM 116.754 3.00 +J83 CAO CAB CAM 126.493 3.00 +J83 CBF CBE CBJ 118.500 1.50 +J83 CBF CBE CAB 120.750 1.50 +J83 CBJ CBE CAB 120.750 1.50 +J83 CBI CBJ CBE 120.559 1.50 +J83 CBI CBJ H24 119.724 1.50 +J83 CBE CBJ H24 119.717 1.50 +J83 CBH CBI CBJ 120.230 1.50 +J83 CBH CBI H25 119.940 1.50 +J83 CBJ CBI H25 119.830 1.50 +J83 CBG CBH CBI 119.922 1.50 +J83 CBG CBH H26 120.039 1.50 +J83 CBI CBH H26 120.039 1.50 +J83 CBH CBG CBF 120.230 1.50 +J83 CBH CBG H27 119.940 1.50 +J83 CBF CBG H27 119.830 1.50 +J83 CBG CBF CBE 120.559 1.50 +J83 CBG CBF H28 119.724 1.50 +J83 CBE CBF H28 119.717 1.50 +J83 CAM NAN CAJ 106.256 1.50 +J83 CAJ CAA CAY 116.754 3.00 +J83 CAJ CAA CAH 126.493 3.00 +J83 CAY CAA CAH 116.754 3.00 +J83 NAI CO NAX 90.04 6.16 +J83 NAI CO NAS 180.0 9.67 +J83 NAI CO NAN 90.04 6.16 +J83 NAX CO NAS 90.04 6.16 +J83 NAX CO NAN 180.0 9.67 +J83 NAS CO NAN 90.04 6.16 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +J83 const_0 CAA CAJ CAK CAL 180.000 0.0 1 +J83 const_1 CAA CAJ NAN CAM 180.000 0.0 1 +J83 sp2_sp2_1 CAY CAA CAJ CAK 180.000 5.0 2 +J83 const_2 CAA CAY CAZ CBA 180.000 0.0 1 +J83 const_3 CAA CAY CBD CBC 180.000 0.0 1 +J83 sp2_sp2_2 CAJ CAA CAY CAZ 180.000 5.0 2 +J83 const_4 CAY CAZ CBA CBB 0.000 0.0 1 +J83 const_5 CAZ CBA CBB CBC 0.000 0.0 1 +J83 const_6 CBA CBB CBC CBD 0.000 0.0 1 +J83 const_7 CBB CBC CBD CAY 0.000 0.0 1 +J83 const_8 CBT CBU CBV CBQ 0.000 0.0 1 +J83 const_9 CAD CBQ CBV CBU 180.000 0.0 1 +J83 const_10 CBS CBT CBU CBV 0.000 0.0 1 +J83 const_11 CBR CBS CBT CBU 0.000 0.0 1 +J83 const_12 CBQ CBR CBS CBT 0.000 0.0 1 +J83 const_13 CAA CAH NAI CAE 180.000 0.0 1 +J83 const_14 CAF CAG CAH CAA 180.000 0.0 1 +J83 sp2_sp2_3 CAJ CAA CAH NAI 0.000 5.0 2 +J83 const_15 CAD CBQ CBR CBS 180.000 0.0 1 +J83 sp2_sp2_4 CAW CAD CBQ CBR 180.000 5.0 2 +J83 sp2_sp2_5 CAW CAD CAE NAI 0.000 5.0 2 +J83 sp2_sp2_6 CAR CAC CBK CBL 180.000 5.0 2 +J83 const_16 CAC CBK CBP CBO 180.000 0.0 1 +J83 const_17 CAC CBK CBL CBM 180.000 0.0 1 +J83 const_18 CBN CBO CBP CBK 0.000 0.0 1 +J83 const_19 CBM CBN CBO CBP 0.000 0.0 1 +J83 const_20 CBL CBM CBN CBO 0.000 0.0 1 +J83 const_21 CBK CBL CBM CBN 0.000 0.0 1 +J83 const_22 CAJ CAK CAL CAM 0.000 0.0 1 +J83 const_23 CAK CAL CAM CAB 180.000 0.0 1 +J83 const_24 CAD CAE NAI CAH 180.000 0.0 1 +J83 const_25 CAE CAF CAG CAH 0.000 0.0 1 +J83 const_26 CAD CAE CAF CAG 180.000 0.0 1 +J83 const_27 CAB CAO NAS CAR 180.000 0.0 1 +J83 const_28 CAO CAP CAQ CAR 0.000 0.0 1 +J83 const_29 CAB CAO CAP CAQ 180.000 0.0 1 +J83 sp2_sp2_7 CBE CAB CAO CAP 180.000 5.0 2 +J83 sp2_sp2_8 CAO CAB CBE CBF 180.000 5.0 2 +J83 const_30 CAB CBE CBJ CBI 180.000 0.0 1 +J83 const_31 CAB CBE CBF CBG 180.000 0.0 1 +J83 const_32 CBH CBI CBJ CBE 0.000 0.0 1 +J83 const_33 CBG CBH CBI CBJ 0.000 0.0 1 +J83 const_34 CBF CBG CBH CBI 0.000 0.0 1 +J83 const_35 CBE CBF CBG CBH 0.000 0.0 1 +J83 sp2_sp2_9 CBE CAB CAM CAL 180.000 5.0 2 +J83 const_36 CAB CAM NAN CAJ 180.000 0.0 1 +J83 sp2_sp2_10 CBK CAC CAR CAQ 180.000 5.0 2 +J83 const_37 CAC CAR NAS CAO 180.000 0.0 1 +J83 const_38 CAP CAQ CAR CAC 180.000 0.0 1 +J83 const_39 CAC CAT NAX CAW 180.000 0.0 1 +J83 sp2_sp2_11 CAR CAC CAT NAX 0.000 5.0 2 +J83 const_40 CAC CAT CAU CAV 180.000 0.0 1 +J83 const_41 CAT CAU CAV CAW 0.000 0.0 1 +J83 const_42 CAU CAV CAW CAD 180.000 0.0 1 +J83 sp2_sp2_12 CAE CAD CAW NAX 0.000 5.0 2 +J83 const_43 CAD CAW NAX CAT 180.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +J83 plan-13 CO 0.060 +J83 plan-13 NAS 0.060 +J83 plan-13 CAO 0.060 +J83 plan-13 CAR 0.060 +J83 plan-14 CO 0.060 +J83 plan-14 NAN 0.060 +J83 plan-14 CAM 0.060 +J83 plan-14 CAJ 0.060 +J83 plan-15 CO 0.060 +J83 plan-15 NAX 0.060 +J83 plan-15 CAT 0.060 +J83 plan-15 CAW 0.060 +J83 plan-16 CO 0.060 +J83 plan-16 NAI 0.060 +J83 plan-16 CAH 0.060 +J83 plan-16 CAE 0.060 +J83 plan-1 CAA 0.020 +J83 plan-1 CAB 0.020 +J83 plan-1 CAJ 0.020 +J83 plan-1 CAK 0.020 +J83 plan-1 CAL 0.020 +J83 plan-1 CAM 0.020 +J83 plan-1 H1 0.020 +J83 plan-1 H2 0.020 +J83 plan-1 NAN 0.020 +J83 plan-2 CAA 0.020 +J83 plan-2 CAY 0.020 +J83 plan-2 CAZ 0.020 +J83 plan-2 CBA 0.020 +J83 plan-2 CBB 0.020 +J83 plan-2 CBC 0.020 +J83 plan-2 CBD 0.020 +J83 plan-2 H5 0.020 +J83 plan-2 H6 0.020 +J83 plan-2 H7 0.020 +J83 plan-2 H8 0.020 +J83 plan-2 H9 0.020 +J83 plan-3 CAD 0.020 +J83 plan-3 CBQ 0.020 +J83 plan-3 CBR 0.020 +J83 plan-3 CBS 0.020 +J83 plan-3 CBT 0.020 +J83 plan-3 CBU 0.020 +J83 plan-3 CBV 0.020 +J83 plan-3 H10 0.020 +J83 plan-3 H11 0.020 +J83 plan-3 H12 0.020 +J83 plan-3 H13 0.020 +J83 plan-3 H14 0.020 +J83 plan-4 CAA 0.020 +J83 plan-4 CAD 0.020 +J83 plan-4 CAE 0.020 +J83 plan-4 CAF 0.020 +J83 plan-4 CAG 0.020 +J83 plan-4 CAH 0.020 +J83 plan-4 H20 0.020 +J83 plan-4 H21 0.020 +J83 plan-4 NAI 0.020 +J83 plan-5 CAC 0.020 +J83 plan-5 CAD 0.020 +J83 plan-5 CAT 0.020 +J83 plan-5 CAU 0.020 +J83 plan-5 CAV 0.020 +J83 plan-5 CAW 0.020 +J83 plan-5 H3 0.020 +J83 plan-5 H4 0.020 +J83 plan-5 NAX 0.020 +J83 plan-6 CAC 0.020 +J83 plan-6 CBK 0.020 +J83 plan-6 CBL 0.020 +J83 plan-6 CBM 0.020 +J83 plan-6 CBN 0.020 +J83 plan-6 CBO 0.020 +J83 plan-6 CBP 0.020 +J83 plan-6 H15 0.020 +J83 plan-6 H16 0.020 +J83 plan-6 H17 0.020 +J83 plan-6 H18 0.020 +J83 plan-6 H19 0.020 +J83 plan-7 CAB 0.020 +J83 plan-7 CAC 0.020 +J83 plan-7 CAO 0.020 +J83 plan-7 CAP 0.020 +J83 plan-7 CAQ 0.020 +J83 plan-7 CAR 0.020 +J83 plan-7 H22 0.020 +J83 plan-7 H23 0.020 +J83 plan-7 NAS 0.020 +J83 plan-8 CAB 0.020 +J83 plan-8 CBE 0.020 +J83 plan-8 CBF 0.020 +J83 plan-8 CBG 0.020 +J83 plan-8 CBH 0.020 +J83 plan-8 CBI 0.020 +J83 plan-8 CBJ 0.020 +J83 plan-8 H24 0.020 +J83 plan-8 H25 0.020 +J83 plan-8 H26 0.020 +J83 plan-8 H27 0.020 +J83 plan-8 H28 0.020 +J83 plan-9 CAD 0.020 +J83 plan-9 CAE 0.020 +J83 plan-9 CAW 0.020 +J83 plan-9 CBQ 0.020 +J83 plan-10 CAC 0.020 +J83 plan-10 CAR 0.020 +J83 plan-10 CAT 0.020 +J83 plan-10 CBK 0.020 +J83 plan-11 CAB 0.020 +J83 plan-11 CAM 0.020 +J83 plan-11 CAO 0.020 +J83 plan-11 CBE 0.020 +J83 plan-12 CAA 0.020 +J83 plan-12 CAH 0.020 +J83 plan-12 CAJ 0.020 +J83 plan-12 CAY 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +J83 ring-1 CAJ YES +J83 ring-1 CAL YES +J83 ring-1 CAK YES +J83 ring-1 CAM YES +J83 ring-1 NAN YES +J83 ring-2 CAY YES +J83 ring-2 CAZ YES +J83 ring-2 CBA YES +J83 ring-2 CBB YES +J83 ring-2 CBC YES +J83 ring-2 CBD YES +J83 ring-3 CBV YES +J83 ring-3 CBU YES +J83 ring-3 CBT YES +J83 ring-3 CBS YES +J83 ring-3 CBR YES +J83 ring-3 CBQ YES +J83 ring-4 CAH YES +J83 ring-4 NAI YES +J83 ring-4 CAG YES +J83 ring-4 CAF YES +J83 ring-4 CAE YES +J83 ring-5 CAT YES +J83 ring-5 CAU YES +J83 ring-5 CAV YES +J83 ring-5 CAW YES +J83 ring-5 NAX YES +J83 ring-6 CBK YES +J83 ring-6 CBP YES +J83 ring-6 CBO YES +J83 ring-6 CBN YES +J83 ring-6 CBM YES +J83 ring-6 CBL YES +J83 ring-7 CAR YES +J83 ring-7 NAS YES +J83 ring-7 CAQ YES +J83 ring-7 CAP YES +J83 ring-7 CAO YES +J83 ring-8 CBE YES +J83 ring-8 CBJ YES +J83 ring-8 CBI YES +J83 ring-8 CBH YES +J83 ring-8 CBG YES +J83 ring-8 CBF YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J83 acedrg 311 'dictionary generator' +J83 'acedrg_database' 12 'data source' +J83 rdkit 2019.09.1 'Chemoinformatics tool' +J83 servalcat 0.4.93 'optimization tool' +J83 metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/J85.cif b/j/J85.cif new file mode 100644 index 000000000..80da82e17 --- /dev/null +++ b/j/J85.cif @@ -0,0 +1,135 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +J85 J85 . NON-POLYMER 14 11 . + +data_comp_J85 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +J85 MO1 MO1 MO MO 3.00 57.344 30.425 38.512 +J85 MO3 MO3 MO MO 10.00 60.963 31.875 34.956 +J85 MO4 MO4 MO MO 8.00 58.099 30.490 35.187 +J85 MO7 MO7 MO MO 3.00 58.713 33.111 36.939 +J85 MO8 MO8 MO MO 3.00 58.487 33.724 35.181 +J85 O10 O10 O O -1 58.776 34.039 38.663 +J85 O12 O12 O O -1 56.062 32.144 38.017 +J85 O11 O11 O O -2 59.201 32.039 34.478 +J85 O31 O31 O O -1 62.501 32.300 35.853 +J85 O32 O32 O O -1 61.296 33.322 33.886 +J85 O33 O33 O O -1 61.465 30.617 33.996 +J85 O41 O41 O O -1 60.427 31.002 36.472 +J85 O42 O42 O O -2 57.463 31.624 36.671 +J85 O44 O44 O O -1 57.035 28.995 35.876 +J85 O45 O45 O O -1 58.719 29.363 33.706 +J85 O81 O81 O O -1 57.591 34.986 33.979 +J85 H1 H1 H H 0 57.969 34.206 38.931 +J85 H2 H2 H H 0 55.231 31.921 38.113 +J85 H8 H8 H H 0 56.733 34.893 34.052 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J85 O10 O(H) +J85 O12 O(H) +J85 O11 O +J85 O31 O +J85 O32 O +J85 O33 O +J85 O41 O +J85 O42 O +J85 O44 O +J85 O45 O +J85 O81 O(H) +J85 H1 H(O) +J85 H2 H(O) +J85 H8 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +J85 MO1 O12 SINGLE n 2.2 0.2 2.2 0.2 +J85 MO3 O11 SINGLE n 1.83 0.04 1.83 0.04 +J85 MO3 O31 SINGLE n 1.83 0.04 1.83 0.04 +J85 MO3 O32 SINGLE n 1.83 0.04 1.83 0.04 +J85 MO3 O33 SINGLE n 1.66 0.03 1.66 0.03 +J85 MO4 O11 SINGLE n 1.96 0.23 1.96 0.23 +J85 MO4 O42 SINGLE n 1.96 0.23 1.96 0.23 +J85 MO4 O44 SINGLE n 1.96 0.23 1.96 0.23 +J85 MO4 O45 SINGLE n 1.96 0.23 1.96 0.23 +J85 MO7 O10 SINGLE n 1.96 0.23 1.96 0.23 +J85 MO7 O42 SINGLE n 1.96 0.23 1.96 0.23 +J85 MO8 O11 SINGLE n 1.96 0.23 1.96 0.23 +J85 MO8 O81 SINGLE n 1.96 0.23 1.96 0.23 +J85 O42 MO1 SINGLE n 2.2 0.2 2.2 0.2 +J85 MO3 O41 SINGLE n 1.83 0.04 1.83 0.04 +J85 O10 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +J85 O12 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +J85 O81 H8 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +J85 MO1 O12 H2 109.47 5.0 +J85 MO1 O42 MO4 109.47 5.0 +J85 MO1 O42 MO7 109.47 5.0 +J85 MO3 O11 MO4 109.47 5.0 +J85 MO3 O11 MO8 109.47 5.0 +J85 MO4 O11 MO8 109.47 5.0 +J85 MO4 O42 MO7 109.47 5.0 +J85 MO7 O10 H1 109.47 5.0 +J85 MO8 O81 H8 109.47 5.0 +J85 O11 MO3 O31 155.58 3.28 +J85 O11 MO3 O32 87.62 5.08 +J85 O11 MO3 O33 101.55 2.5 +J85 O11 MO3 O41 87.62 5.08 +J85 O31 MO3 O32 87.62 5.08 +J85 O31 MO3 O33 101.55 2.5 +J85 O31 MO3 O41 87.62 5.08 +J85 O32 MO3 O33 101.55 2.5 +J85 O32 MO3 O41 155.58 3.28 +J85 O33 MO3 O41 101.55 2.5 +J85 O11 MO4 O42 90.0 5.0 +J85 O11 MO4 O44 180.0 5.0 +J85 O11 MO4 O45 90.0 5.0 +J85 O42 MO4 O44 90.0 5.0 +J85 O42 MO4 O45 180.0 5.0 +J85 O44 MO4 O45 90.0 5.0 +J85 O10 MO7 O42 120.0 5.0 +J85 O11 MO8 O81 120.0 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J85 acedrg 311 'dictionary generator' +J85 'acedrg_database' 12 'data source' +J85 rdkit 2019.09.1 'Chemoinformatics tool' +J85 servalcat 0.4.93 'optimization tool' +J85 metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/J8B.cif b/j/J8B.cif new file mode 100644 index 000000000..34dd23fc6 --- /dev/null +++ b/j/J8B.cif @@ -0,0 +1,235 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +J8B J8B "Molybdate cluster" NON-POLYMER 26 0 . + +data_comp_J8B +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +J8B O1 O1 O O -1 44.854 35.767 32.970 +J8B MO1 MO1 MO MO 0.00 45.692 34.548 32.132 +J8B O2 O2 O O -1 45.096 35.146 30.656 +J8B MO2 MO2 MO MO 0.00 44.660 32.278 31.591 +J8B O3 O3 O O -2.00 46.909 35.619 31.607 +J8B MO3 MO3 MO MO 0.00 47.746 34.767 32.753 +J8B O4 O4 O O -2.00 46.423 33.713 33.423 +J8B MO4 MO4 MO MO 0.00 46.960 32.494 32.367 +J8B O5 O5 O O -2.00 46.015 33.204 31.140 +J8B MO5 MO5 MO MO 0.00 45.622 29.762 29.702 +J8B O6 O6 O O -1 43.429 32.657 30.481 +J8B MO6 MO6 MO MO 0.00 49.061 32.020 30.986 +J8B O7 O7 O O -2.00 45.655 31.458 32.699 +J8B MO7 MO7 MO MO 0.00 47.945 30.037 30.445 +J8B O8 O8 O O -1 43.464 31.446 32.467 +J8B MO8 MO8 MO MO 0.00 46.345 32.017 29.789 +J8B O9 O9 O O -1 49.439 35.438 32.577 +J8B O11 O11 O O -2.00 47.792 31.157 31.719 +J8B O12 O12 O O -1 47.684 32.078 33.848 +J8B O13 O13 O O -1 44.435 28.414 30.053 +J8B O14 O14 O O -2.00 46.665 29.097 31.051 +J8B O15 O15 O O -1 44.919 29.845 28.014 +J8B O16 O16 O O -2.00 47.122 30.532 29.038 +J8B O17 O17 O O -2.00 49.436 30.706 29.974 +J8B O18 O18 O O -1 50.126 33.158 30.307 +J8B O19 O19 O O -1 50.217 31.773 32.208 +J8B O20 O20 O O -2.00 48.047 32.681 29.793 +J8B O21 O21 O O -1 48.865 29.137 31.555 +J8B O22 O22 O O -1 45.688 32.781 28.469 +J8B O23 O23 O O -1 48.370 28.683 29.508 +J8B O24 O24 O O -2.00 44.238 33.711 32.404 +J8B O25 O25 O O -2.00 44.906 31.060 30.432 +J8B O26 O26 O O -2.00 48.331 33.322 31.798 +J8B O27 O27 O O -1 47.583 35.841 34.228 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +J8B O1 MO1 SING 1.7 0.02 1.7 0.02 +J8B MO1 O2 SING 1.7 0.02 1.7 0.02 +J8B MO1 O3 SING 1.7 0.02 1.7 0.02 +J8B MO1 O4 SING 1.7 0.02 1.7 0.02 +J8B MO1 O5 SING 1.7 0.02 1.7 0.02 +J8B MO1 O24 SING 1.7 0.02 1.7 0.02 +J8B MO2 O5 SING 1.7 0.02 1.7 0.02 +J8B MO2 O6 SING 1.7 0.02 1.7 0.02 +J8B MO2 O7 SING 1.7 0.02 1.7 0.02 +J8B MO2 O8 SING 1.7 0.02 1.7 0.02 +J8B MO2 O24 SING 1.7 0.02 1.7 0.02 +J8B MO2 O25 SING 1.7 0.02 1.7 0.02 +J8B O3 MO3 SING 1.66 0.03 1.66 0.03 +J8B MO3 O4 SING 1.83 0.04 1.83 0.04 +J8B MO3 O9 SING 1.83 0.04 1.83 0.04 +J8B MO3 O26 SING 1.83 0.04 1.83 0.04 +J8B MO3 O27 SING 1.83 0.04 1.83 0.04 +J8B O4 MO4 SING 1.7 0.02 1.7 0.02 +J8B MO4 O5 SING 1.7 0.02 1.7 0.02 +J8B MO4 O7 SING 1.7 0.02 1.7 0.02 +J8B MO4 O11 SING 1.7 0.02 1.7 0.02 +J8B MO4 O12 SING 1.7 0.02 1.7 0.02 +J8B MO4 O26 SING 1.7 0.02 1.7 0.02 +J8B O5 MO8 SING 1.83 0.04 1.83 0.04 +J8B MO5 O13 SING 1.83 0.04 1.83 0.04 +J8B MO5 O14 SING 1.83 0.04 1.83 0.04 +J8B MO5 O15 SING 1.83 0.04 1.83 0.04 +J8B MO5 O16 SING 1.83 0.04 1.83 0.04 +J8B MO5 O25 SING 1.66 0.03 1.66 0.03 +J8B MO6 O11 SING 1.7 0.02 1.7 0.02 +J8B MO6 O17 SING 1.7 0.02 1.7 0.02 +J8B MO6 O18 SING 1.7 0.02 1.7 0.02 +J8B MO6 O19 SING 1.7 0.02 1.7 0.02 +J8B MO6 O20 SING 1.7 0.02 1.7 0.02 +J8B MO6 O26 SING 1.7 0.02 1.7 0.02 +J8B MO7 O11 SING 1.7 0.02 1.7 0.02 +J8B MO7 O14 SING 1.7 0.02 1.7 0.02 +J8B MO7 O16 SING 1.7 0.02 1.7 0.02 +J8B MO7 O17 SING 1.7 0.02 1.7 0.02 +J8B MO7 O21 SING 1.7 0.02 1.7 0.02 +J8B MO7 O23 SING 1.7 0.02 1.7 0.02 +J8B MO8 O16 SING 1.83 0.04 1.83 0.04 +J8B MO8 O20 SING 1.83 0.04 1.83 0.04 +J8B MO8 O22 SING 1.66 0.03 1.66 0.03 +J8B MO8 O25 SING 1.83 0.04 1.83 0.04 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J8B acedrg 311 'dictionary generator' +J8B 'acedrg_database' 12 'data source' +J8B rdkit 2019.09.1 'Chemoinformatics tool' +J8B metalCoord 0.1.63 'metal coordination analysis' +J8B servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +J8B O1 MO1 O2 89.15 11.05 +J8B O1 MO1 O3 89.15 11.05 +J8B O1 MO1 O4 89.15 11.05 +J8B O1 MO1 O5 159.64 8.52 +J8B O1 MO1 O24 89.15 11.05 +J8B O2 MO1 O3 89.15 11.05 +J8B O2 MO1 O4 159.7 8.67 +J8B O2 MO1 O5 89.15 11.05 +J8B O2 MO1 O24 89.15 11.05 +J8B O3 MO1 O4 89.15 11.05 +J8B O3 MO1 O5 89.15 11.05 +J8B O3 MO1 O24 159.7 8.67 +J8B O4 MO1 O5 89.15 11.05 +J8B O4 MO1 O24 89.15 11.05 +J8B O5 MO1 O24 89.15 11.05 +J8B O5 MO2 O6 89.15 11.05 +J8B O5 MO2 O7 89.15 11.05 +J8B O5 MO2 O8 159.62 8.46 +J8B O5 MO2 O24 89.15 11.05 +J8B O5 MO2 O25 89.15 11.05 +J8B O6 MO2 O7 159.68 8.6 +J8B O6 MO2 O8 89.15 11.05 +J8B O6 MO2 O24 89.15 11.05 +J8B O6 MO2 O25 89.15 11.05 +J8B O7 MO2 O8 89.15 11.05 +J8B O7 MO2 O24 89.15 11.05 +J8B O7 MO2 O25 89.15 11.05 +J8B O8 MO2 O24 89.15 11.05 +J8B O8 MO2 O25 89.15 11.05 +J8B O24 MO2 O25 159.68 8.6 +J8B O3 MO3 O4 101.55 2.5 +J8B O3 MO3 O9 101.55 2.5 +J8B O3 MO3 O26 101.55 2.5 +J8B O3 MO3 O27 101.55 2.5 +J8B O4 MO3 O9 155.58 3.28 +J8B O4 MO3 O26 87.62 5.08 +J8B O4 MO3 O27 87.62 5.08 +J8B O9 MO3 O26 87.62 5.08 +J8B O9 MO3 O27 87.62 5.08 +J8B O26 MO3 O27 155.58 3.28 +J8B O4 MO4 O5 89.15 11.02 +J8B O4 MO4 O7 89.15 11.02 +J8B O4 MO4 O11 159.83 8.84 +J8B O4 MO4 O12 89.15 11.02 +J8B O4 MO4 O26 89.15 11.02 +J8B O5 MO4 O7 89.15 11.02 +J8B O5 MO4 O11 89.15 11.02 +J8B O5 MO4 O12 159.75 8.66 +J8B O5 MO4 O26 89.15 11.02 +J8B O7 MO4 O11 89.15 11.02 +J8B O7 MO4 O12 89.15 11.02 +J8B O7 MO4 O26 159.83 8.84 +J8B O11 MO4 O12 89.15 11.02 +J8B O11 MO4 O26 89.15 11.02 +J8B O12 MO4 O26 89.15 11.02 +J8B O13 MO5 O14 87.62 5.08 +J8B O13 MO5 O15 87.62 5.08 +J8B O13 MO5 O16 155.58 3.28 +J8B O13 MO5 O25 101.55 2.5 +J8B O14 MO5 O15 155.58 3.28 +J8B O14 MO5 O16 87.62 5.08 +J8B O14 MO5 O25 101.55 2.5 +J8B O15 MO5 O16 87.62 5.08 +J8B O15 MO5 O25 101.55 2.5 +J8B O16 MO5 O25 101.55 2.5 +J8B O11 MO6 O17 89.16 10.98 +J8B O11 MO6 O18 159.82 8.63 +J8B O11 MO6 O19 89.16 10.98 +J8B O11 MO6 O20 89.16 10.98 +J8B O11 MO6 O26 89.16 10.98 +J8B O17 MO6 O18 89.16 10.98 +J8B O17 MO6 O19 89.16 10.98 +J8B O17 MO6 O20 89.16 10.98 +J8B O17 MO6 O26 159.82 8.63 +J8B O18 MO6 O19 89.16 10.98 +J8B O18 MO6 O20 89.16 10.98 +J8B O18 MO6 O26 89.16 10.98 +J8B O19 MO6 O20 159.82 8.63 +J8B O19 MO6 O26 89.16 10.98 +J8B O20 MO6 O26 89.16 10.98 +J8B O11 MO7 O14 89.16 11.0 +J8B O11 MO7 O16 89.16 11.0 +J8B O11 MO7 O17 89.16 11.0 +J8B O11 MO7 O21 89.16 11.0 +J8B O11 MO7 O23 159.8 8.61 +J8B O14 MO7 O16 89.16 11.0 +J8B O14 MO7 O17 159.8 8.61 +J8B O14 MO7 O21 89.16 11.0 +J8B O14 MO7 O23 89.16 11.0 +J8B O16 MO7 O17 89.16 11.0 +J8B O16 MO7 O21 159.8 8.61 +J8B O16 MO7 O23 89.16 11.0 +J8B O17 MO7 O21 89.16 11.0 +J8B O17 MO7 O23 89.16 11.0 +J8B O21 MO7 O23 89.16 11.0 +J8B O5 MO8 O16 155.58 3.28 +J8B O5 MO8 O20 87.62 5.08 +J8B O5 MO8 O22 101.55 2.5 +J8B O5 MO8 O25 87.62 5.08 +J8B O16 MO8 O20 87.62 5.08 +J8B O16 MO8 O22 101.55 2.5 +J8B O16 MO8 O25 87.62 5.08 +J8B O20 MO8 O22 101.55 2.5 +J8B O20 MO8 O25 155.58 3.28 +J8B O22 MO8 O25 101.55 2.5 diff --git a/j/J8E.cif b/j/J8E.cif new file mode 100644 index 000000000..054a3e778 --- /dev/null +++ b/j/J8E.cif @@ -0,0 +1,130 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +J8E J8E . NON-POLYMER 12 10 . + +data_comp_J8E +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +J8E MO4 MO4 MO MO 10.00 58.105 30.379 12.631 +J8E MO7 MO7 MO MO 3.00 58.807 32.918 14.257 +J8E MO3 MO3 MO MO 10.00 60.517 31.095 12.469 +J8E MO8 MO8 MO MO 3.00 58.475 33.340 11.435 +J8E O11 O11 O O -2 57.386 31.878 13.395 +J8E O31 O31 O O -1 61.314 29.904 11.632 +J8E O32 O32 O O -1 61.626 31.358 13.901 +J8E O33 O33 O O -1 61.217 32.613 11.725 +J8E O34 O34 O O -2 59.407 30.098 13.594 +J8E O41 O41 O O -2 59.004 31.354 11.421 +J8E O44 O44 O O -1 56.762 29.404 13.402 +J8E O45 O45 O O -1 58.229 29.008 11.425 +J8E O81 O81 O O -1 57.856 34.202 9.787 +J8E O91 O91 O O -1 59.449 34.575 13.429 +J8E H6 H6 H H 0 56.990 34.209 9.773 +J8E H7 H7 H H 0 58.798 35.144 13.379 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J8E O11 O +J8E O31 O +J8E O32 O +J8E O33 O +J8E O34 O +J8E O41 O +J8E O44 O +J8E O45 O +J8E O81 O(H) +J8E O91 O(H) +J8E H6 H(O) +J8E H7 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +J8E O11 MO4 SINGLE n 1.83 0.04 1.83 0.04 +J8E O11 MO7 SINGLE n 1.96 0.23 1.96 0.23 +J8E O31 MO3 SINGLE n 1.66 0.03 1.66 0.03 +J8E O32 MO3 SINGLE n 1.83 0.04 1.83 0.04 +J8E O33 MO3 SINGLE n 1.83 0.04 1.83 0.04 +J8E O34 MO3 SINGLE n 1.83 0.04 1.83 0.04 +J8E O34 MO4 SINGLE n 1.66 0.03 1.66 0.03 +J8E O41 MO3 SINGLE n 1.83 0.04 1.83 0.04 +J8E O41 MO4 SINGLE n 1.83 0.04 1.83 0.04 +J8E O41 MO8 SINGLE n 1.96 0.23 1.96 0.23 +J8E O44 MO4 SINGLE n 1.83 0.04 1.83 0.04 +J8E O45 MO4 SINGLE n 1.83 0.04 1.83 0.04 +J8E O81 MO8 SINGLE n 1.96 0.23 1.96 0.23 +J8E O91 MO7 SINGLE n 1.96 0.23 1.96 0.23 +J8E O81 H6 SINGLE n 0.972 0.0180 0.866 0.0200 +J8E O91 H7 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +J8E MO4 O11 MO7 109.47 5.0 +J8E MO4 O34 MO3 109.47 5.0 +J8E MO4 O41 MO3 109.47 5.0 +J8E MO4 O41 MO8 109.47 5.0 +J8E MO7 O91 H7 109.47 5.0 +J8E MO3 O41 MO8 109.47 5.0 +J8E MO8 O81 H6 109.47 5.0 +J8E O31 MO3 O32 101.55 2.5 +J8E O31 MO3 O33 101.55 2.5 +J8E O31 MO3 O34 101.55 2.5 +J8E O31 MO3 O41 101.55 2.5 +J8E O32 MO3 O33 87.62 5.08 +J8E O32 MO3 O34 87.62 5.08 +J8E O32 MO3 O41 155.58 3.28 +J8E O33 MO3 O34 155.58 3.28 +J8E O33 MO3 O41 87.62 5.08 +J8E O34 MO3 O41 87.62 5.08 +J8E O44 MO4 O45 87.62 5.08 +J8E O44 MO4 O11 87.62 5.08 +J8E O44 MO4 O34 101.55 2.5 +J8E O44 MO4 O41 155.58 3.28 +J8E O45 MO4 O11 155.58 3.28 +J8E O45 MO4 O34 101.55 2.5 +J8E O45 MO4 O41 87.62 5.08 +J8E O11 MO4 O34 101.55 2.5 +J8E O11 MO4 O41 87.62 5.08 +J8E O34 MO4 O41 101.55 2.5 +J8E O11 MO7 O91 120.0 5.0 +J8E O81 MO8 O41 120.0 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J8E acedrg 311 'dictionary generator' +J8E 'acedrg_database' 12 'data source' +J8E rdkit 2019.09.1 'Chemoinformatics tool' +J8E servalcat 0.4.93 'optimization tool' +J8E metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/J9H.cif b/j/J9H.cif index 5223a6042..22437003d 100644 --- a/j/J9H.cif +++ b/j/J9H.cif @@ -7,59 +7,58 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -J9H J9H 'pentacoordinate Pt(II) compound ' NON-POLYMER 41 21 . +J9H J9H "pentacoordinate Pt(II) compound" NON-POLYMER 38 20 . data_comp_J9H loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -J9H N2 N NT2 0.000 ******** ******** ******** -J9H H17 H H 0.000 ******** ******** ******** -J9H H18 H H 0.000 -999.026 ******** ******** -J9H PT PT PT 0.000 ******** ******** ******** -J9H CP C CH3 0.000 ******** ******** ******** -J9H H16 H H 0.000 -999.635 ******** ******** -J9H H15 H H 0.000 ******** ******** ******** -J9H H14 H H 0.000 -999.002 ******** ******** -J9H C22 C C1 0.000 ******** ******** ******** -J9H H22 H H 0.000 NaN NaN NaN -J9H C21 C C1 0.000 ******** ******** ******** -J9H H21 H H 0.000 NaN NaN NaN -J9H N10 N NR6 1.000 ******** ******** ******** -J9H C9 C CR6 0.000 ******** ******** ******** -J9H C9A C CH3 0.000 ******** ******** ******** -J9H H3 H H 0.000 -999.635 ******** ******** -J9H H2 H H 0.000 ******** ******** ******** -J9H H1 H H 0.000 -999.002 ******** ******** -J9H N1 N NR6 0.000 ******** ******** ******** -J9H C1A C CR66 0.000 ******** ******** ******** -J9H C10 C CR66 0.000 ******** ******** ******** -J9H C2 C CR6 0.000 ******** ******** ******** -J9H C2A C CH3 0.000 ******** ******** ******** -J9H H10 H H 0.000 -999.635 ******** ******** -J9H H9 H H 0.000 ******** ******** ******** -J9H H8 H H 0.000 -999.002 ******** ******** -J9H C3 C CR16 0.000 ******** ******** ******** -J9H H11 H H 0.000 NaN NaN NaN -J9H C4 C CH2 0.000 ******** ******** ******** -J9H H12 H H 0.000 ******** ******** ******** -J9H H13 H H 0.000 ******** ******** ******** -J9H C4A C CR66 0.000 ******** ******** ******** -J9H C5 C CR16 0.000 ******** ******** ******** -J9H H6 H H 0.000 NaN NaN NaN -J9H C6 C CR16 0.000 ******** ******** ******** -J9H H7 H H 0.000 NaN NaN NaN -J9H C6A C CR66 0.000 ******** ******** ******** -J9H C7 C CR16 0.000 ******** ******** ******** -J9H H5 H H 0.000 NaN NaN NaN -J9H C8 C CR16 0.000 ******** ******** ******** -J9H H4 H H 0.000 NaN NaN NaN +J9H PT PT PT PT 7.00 0.187 2.212 1.065 +J9H C9A C9A C CH3 0 -3.301 2.391 1.037 +J9H C9 C9 C CR6 0 -2.673 1.075 0.680 +J9H C8 C8 C CR16 0 -3.465 -0.099 0.690 +J9H C7 C7 C CR16 0 -2.917 -1.301 0.371 +J9H N10 N10 N NRD6 0 -1.372 1.050 0.386 +J9H C10 C10 C CR66 0 -0.847 -0.150 0.029 +J9H C6A C6A C CR66 0 -1.561 -1.361 0.019 +J9H C1A C1A C CR66 0 0.526 -0.160 -0.304 +J9H C4A C4A C CR66 0 1.145 -1.346 -0.688 +J9H C5 C5 C CR16 0 0.426 -2.536 -0.692 +J9H C6 C6 C CR16 0 -0.884 -2.562 -0.350 +J9H N1 N1 N NRD6 -1 1.207 1.065 -0.304 +J9H C2 C2 C CR6 0 2.419 1.155 -0.899 +J9H C2A C2A C CH3 0 3.006 2.507 -1.188 +J9H C3 C3 C CR16 0 3.143 0.025 -1.247 +J9H C4 C4 C CH2 0 2.600 -1.312 -1.050 +J9H CP CP C CH3 -1 0.726 1.096 2.563 +J9H C21 C21 C C -2 1.650 3.305 1.722 +J9H C22 C22 C C -2 1.126 4.399 1.184 +J9H N2 N2 N N -1 -0.650 3.425 2.495 +J9H H1 H1 H H 0 -4.192 2.446 0.658 +J9H H2 H2 H H 0 -2.763 3.117 0.688 +J9H H3 H3 H H 0 -3.359 2.473 2.001 +J9H H4 H4 H H 0 -4.377 -0.042 0.923 +J9H H5 H5 H H 0 -3.449 -2.084 0.365 +J9H H6 H6 H H 0 0.861 -3.342 -0.941 +J9H H7 H7 H H 0 -1.351 -3.365 -0.371 +J9H H8 H8 H H 0 2.297 3.171 -1.208 +J9H H9 H9 H H 0 3.454 2.495 -2.050 +J9H H10 H10 H H 0 3.645 2.738 -0.495 +J9H H11 H11 H H 0 4.005 0.094 -1.619 +J9H H12 H12 H H 0 3.116 -1.788 -0.351 +J9H H13 H13 H H 0 2.747 -1.858 -1.864 +J9H H14 H14 H H 0 0.109 0.390 2.673 +J9H H15 H15 H H 0 0.775 1.576 3.376 +J9H H16 H16 H H 0 1.577 0.734 2.368 +J9H H17 H17 H H 0 -1.133 4.106 2.179 +J9H H18 H18 H H 0 -1.133 2.998 3.113 loop_ _chem_comp_tree.comp_id @@ -67,105 +66,149 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -J9H N2 n/a PT START -J9H H17 N2 . . -J9H H18 N2 . . -J9H PT N2 N1 . -J9H CP PT H14 . -J9H H16 CP . . -J9H H15 CP . . -J9H H14 CP . . -J9H C22 PT C21 . -J9H H22 C22 . . +J9H N2 n/a PT START +J9H H17 N2 . . +J9H H18 N2 . . +J9H PT N2 N1 . +J9H CP PT H14 . +J9H H16 CP . . +J9H H15 CP . . +J9H H14 CP . . +J9H C22 PT C21 . +J9H H22 C22 . . J9H C21 C22 H21 . -J9H H21 C21 . . -J9H N10 PT C9 . -J9H C9 N10 C9A . -J9H C9A C9 H1 . -J9H H3 C9A . . -J9H H2 C9A . . -J9H H1 C9A . . -J9H N1 PT C2 . -J9H C1A N1 C10 . -J9H C10 C1A . . -J9H C2 N1 C3 . -J9H C2A C2 H8 . -J9H H10 C2A . . -J9H H9 C2A . . -J9H H8 C2A . . -J9H C3 C2 C4 . -J9H H11 C3 . . -J9H C4 C3 C4A . -J9H H12 C4 . . -J9H H13 C4 . . -J9H C4A C4 C5 . -J9H C5 C4A C6 . -J9H H6 C5 . . -J9H C6 C5 C6A . -J9H H7 C6 . . -J9H C6A C6 C7 . -J9H C7 C6A C8 . -J9H H5 C7 . . -J9H C8 C7 H4 . -J9H H4 C8 . END -J9H C9 C8 . ADD -J9H N10 C10 . ADD -J9H C10 C6A . ADD -J9H C1A C4A . ADD -J9H PT C21 . ADD +J9H H21 C21 . . +J9H N10 PT C9 . +J9H C9 N10 C9A . +J9H C9A C9 H1 . +J9H H3 C9A . . +J9H H2 C9A . . +J9H H1 C9A . . +J9H N1 PT C2 . +J9H C1A N1 C10 . +J9H C10 C1A . . +J9H C2 N1 C3 . +J9H C2A C2 H8 . +J9H H10 C2A . . +J9H H9 C2A . . +J9H H8 C2A . . +J9H C3 C2 C4 . +J9H H11 C3 . . +J9H C4 C3 C4A . +J9H H12 C4 . . +J9H H13 C4 . . +J9H C4A C4 C5 . +J9H C5 C4A C6 . +J9H H6 C5 . . +J9H C6 C5 C6A . +J9H H7 C6 . . +J9H C6A C6 C7 . +J9H C7 C6A C8 . +J9H H5 C7 . . +J9H C8 C7 H4 . +J9H H4 C8 . END +J9H C9 C8 . ADD +J9H N10 C10 . ADD +J9H C10 C6A . ADD +J9H C1A C4A . ADD +J9H PT C21 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J9H C9A C(C[6a]C[6a]N[6a])(H)3 +J9H C9 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CH3){1|H<1>,2|C<3>} +J9H C8 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C)(H){2|C<3>} +J9H C7 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +J9H N10 N[6a](C[6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]C){1|H<1>,1|N<2>,3|C<3>} +J9H C10 C[6a,6a](C[6,6a]C[6,6a]N[6])(C[6a,6a]C[6a]2)(N[6a]C[6a]){2|C<4>,2|H<1>,3|C<3>} +J9H C6A C[6a,6a](C[6a,6a]C[6,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +J9H C1A C[6,6a](C[6a,6a]C[6a,6a]N[6a])(C[6,6a]C[6a]C[6])(N[6]C[6]){1|C<4>,3|H<1>,4|C<3>} +J9H C4A C[6,6a](C[6,6a]C[6a,6a]N[6])(C[6a]C[6a]H)(C[6]C[6]HH){1|N<2>,2|C<3>,2|H<1>} +J9H C5 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a,6a]H)(H){1|N<2>,2|H<1>,3|C<3>} +J9H C6 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6,6a]H)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +J9H N1 N[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]C){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +J9H C2 C[6](N[6]C[6,6a])(C[6]C[6]H)(CH3){2|C<3>,2|H<1>} +J9H C2A C(C[6]C[6]N[6])(H)3 +J9H C3 C[6](C[6]C[6,6a]HH)(C[6]N[6]C)(H){2|C<3>} +J9H C4 C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(H)2{1|C<4>,1|H<1>,1|N<2>,2|C<3>} +J9H CP C(H)3 +J9H C21 C(C) +J9H C22 C(C) +J9H N2 N(H)2 +J9H H1 H(CC[6a]HH) +J9H H2 H(CC[6a]HH) +J9H H3 H(CC[6a]HH) +J9H H4 H(C[6a]C[6a]2) +J9H H5 H(C[6a]C[6a,6a]C[6a]) +J9H H6 H(C[6a]C[6,6a]C[6a]) +J9H H7 H(C[6a]C[6a,6a]C[6a]) +J9H H8 H(CC[6]HH) +J9H H9 H(CC[6]HH) +J9H H10 H(CC[6]HH) +J9H H11 H(C[6]C[6]2) +J9H H12 H(C[6]C[6,6a]C[6]H) +J9H H13 H(C[6]C[6,6a]C[6]H) +J9H H14 H(CHH) +J9H H15 H(CHH) +J9H H16 H(CHH) +J9H H17 H(NH) +J9H H18 H(NH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -J9H C4 C3 single 1.457 0.020 -J9H C4A C4 single 1.457 0.020 -J9H C3 C2 double 1.390 0.020 -J9H C5 C4A double 1.390 0.020 -J9H C6 C5 single 1.390 0.020 -J9H C1A C4A single 1.490 0.020 -J9H C2A C2 single 1.506 0.020 -J9H C2 N1 single 1.410 0.020 -J9H C6A C6 double 1.390 0.020 -J9H C1A N1 single 1.410 0.020 -J9H C10 C1A double 1.490 0.020 -J9H C21 C22 double 1.330 0.020 -J9H N1 PT single 2.025 0.020 -J9H C10 C6A single 1.490 0.020 -J9H C7 C6A single 1.390 0.020 -J9H N10 C10 single 1.410 0.020 -J9H N10 PT single 2.025 0.020 -J9H C8 C7 double 1.390 0.020 -J9H C9 N10 double 1.337 0.020 -J9H C9 C8 single 1.390 0.020 -J9H C9A C9 single 1.506 0.020 -J9H C22 PT single 1.990 0.020 -J9H H1 C9A single 1.059 0.020 -J9H H2 C9A single 1.059 0.020 -J9H H3 C9A single 1.059 0.020 -J9H H4 C8 single 1.083 0.020 -J9H H5 C7 single 1.083 0.020 -J9H H6 C5 single 1.083 0.020 -J9H H7 C6 single 1.083 0.020 -J9H H8 C2A single 1.059 0.020 -J9H H9 C2A single 1.059 0.020 -J9H H10 C2A single 1.059 0.020 -J9H H11 C3 single 1.083 0.020 -J9H H12 C4 single 1.092 0.020 -J9H H13 C4 single 1.092 0.020 -J9H H14 CP single 1.059 0.020 -J9H H15 CP single 1.059 0.020 -J9H H16 CP single 1.059 0.020 -J9H PT C21 single 1.990 0.020 -J9H CP PT single 2.087 0.020 -J9H PT N2 single 2.035 0.020 -J9H H17 N2 single 1.033 0.020 -J9H H18 N2 single 1.033 0.020 -J9H H21 C21 single 1.077 0.020 -J9H H22 C22 single 1.077 0.020 +J9H N1 PT SINGLE n 2.05 0.01 2.05 0.01 +J9H PT N10 SINGLE n 2.05 0.01 2.05 0.01 +J9H PT C22 SINGLE n 2.360 0.04 2.360 0.04 +J9H C21 PT SINGLE n 1.94 0.01 1.94 0.01 +J9H CP PT SINGLE n 1.94 0.01 1.94 0.01 +J9H PT N2 SINGLE n 2.05 0.01 2.05 0.01 +J9H C3 C4 SINGLE n 1.454 0.0200 1.454 0.0200 +J9H C4A C4 SINGLE n 1.499 0.0120 1.499 0.0120 +J9H C2 C3 DOUBLE n 1.365 0.0200 1.365 0.0200 +J9H C4A C5 DOUBLE y 1.389 0.0100 1.389 0.0100 +J9H C5 C6 SINGLE y 1.355 0.0129 1.355 0.0129 +J9H C1A C4A SINGLE y 1.384 0.0139 1.384 0.0139 +J9H C2 C2A SINGLE n 1.497 0.0144 1.497 0.0144 +J9H N1 C2 SINGLE n 1.313 0.0200 1.313 0.0200 +J9H C6A C6 DOUBLE y 1.430 0.0112 1.430 0.0112 +J9H C1A N1 SINGLE n 1.384 0.0200 1.384 0.0200 +J9H C10 C1A DOUBLE y 1.416 0.0178 1.416 0.0178 +J9H C21 C22 DOUBLE n 1.330 0.0200 1.330 0.0200 +J9H C10 C6A SINGLE y 1.408 0.0100 1.408 0.0100 +J9H C7 C6A SINGLE y 1.407 0.0140 1.407 0.0140 +J9H N10 C10 SINGLE y 1.355 0.0100 1.355 0.0100 +J9H C8 C7 DOUBLE y 1.360 0.0100 1.360 0.0100 +J9H C9 N10 DOUBLE y 1.328 0.0100 1.328 0.0100 +J9H C9 C8 SINGLE y 1.413 0.0132 1.413 0.0132 +J9H C9A C9 SINGLE n 1.500 0.0135 1.500 0.0135 +J9H C9A H1 SINGLE n 1.092 0.0100 0.969 0.0191 +J9H C9A H2 SINGLE n 1.092 0.0100 0.969 0.0191 +J9H C9A H3 SINGLE n 1.092 0.0100 0.969 0.0191 +J9H C8 H4 SINGLE n 1.085 0.0150 0.943 0.0169 +J9H C7 H5 SINGLE n 1.085 0.0150 0.947 0.0200 +J9H C5 H6 SINGLE n 1.085 0.0150 0.949 0.0200 +J9H C6 H7 SINGLE n 1.085 0.0150 0.930 0.0100 +J9H C2A H8 SINGLE n 1.092 0.0100 0.971 0.0157 +J9H C2A H9 SINGLE n 1.092 0.0100 0.971 0.0157 +J9H C2A H10 SINGLE n 1.092 0.0100 0.971 0.0157 +J9H C3 H11 SINGLE n 1.085 0.0150 0.941 0.0102 +J9H C4 H12 SINGLE n 1.092 0.0100 0.991 0.0200 +J9H C4 H13 SINGLE n 1.092 0.0100 0.991 0.0200 +J9H CP H14 SINGLE n 1.092 0.0100 0.945 0.0129 +J9H CP H15 SINGLE n 1.092 0.0100 0.945 0.0129 +J9H CP H16 SINGLE n 1.092 0.0100 0.945 0.0129 +J9H N2 H17 SINGLE n 1.013 0.0120 0.892 0.0200 +J9H N2 H18 SINGLE n 1.013 0.0120 0.892 0.0200 loop_ _chem_comp_angle.comp_id @@ -174,93 +217,82 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -J9H H17 N2 H18 109.500 3.000 -J9H H17 N2 PT 109.500 3.000 -J9H H18 N2 PT 109.500 3.000 -J9H N2 PT N10 90.000 3.000 -J9H N2 PT CP 90.000 3.000 -J9H N2 PT C22 90.000 3.000 -J9H N2 PT N1 90.000 3.000 -J9H N2 PT C21 90.000 3.000 -J9H N10 PT CP 90.000 3.000 -J9H N10 PT C22 90.000 3.000 -J9H CP PT C22 90.000 3.000 -J9H N10 PT N1 90.000 3.000 -J9H CP PT N1 90.000 3.000 -J9H C22 PT N1 90.000 3.000 -J9H N10 PT C21 90.000 3.000 -J9H CP PT C21 90.000 3.000 -J9H C22 PT C21 39.044 3.000 -J9H N1 PT C21 90.000 3.000 -J9H PT N10 C9 120.000 3.000 -J9H PT N10 C10 120.000 3.000 -J9H C9 N10 C10 120.000 3.000 -J9H N10 C9 C9A 120.000 3.000 -J9H N10 C9 C8 120.000 3.000 -J9H C9A C9 C8 120.000 3.000 -J9H C9 C9A H3 109.470 3.000 -J9H C9 C9A H2 109.470 3.000 -J9H C9 C9A H1 109.470 3.000 -J9H H3 C9A H2 109.470 3.000 -J9H H3 C9A H1 109.470 3.000 -J9H H2 C9A H1 109.470 3.000 -J9H PT CP H16 109.500 3.000 -J9H PT CP H15 109.500 3.000 -J9H PT CP H14 109.500 3.000 -J9H H16 CP H15 109.470 3.000 -J9H H16 CP H14 109.470 3.000 -J9H H15 CP H14 109.470 3.000 -J9H PT C22 H22 120.000 3.000 -J9H PT C22 C21 70.478 3.000 -J9H H22 C22 C21 120.000 3.000 -J9H C22 C21 H21 120.000 3.000 -J9H C22 C21 PT 70.478 3.000 -J9H H21 C21 PT 120.000 3.000 -J9H PT N1 C1A 120.000 3.000 -J9H PT N1 C2 120.000 3.000 -J9H C1A N1 C2 120.000 3.000 -J9H N1 C1A C10 120.000 3.000 -J9H N1 C1A C4A 120.000 3.000 -J9H C10 C1A C4A 120.000 3.000 -J9H C1A C10 N10 120.000 3.000 -J9H C1A C10 C6A 120.000 3.000 -J9H N10 C10 C6A 120.000 3.000 -J9H N1 C2 C2A 120.000 3.000 -J9H N1 C2 C3 120.000 3.000 -J9H C2A C2 C3 120.000 3.000 -J9H C2 C2A H10 109.470 3.000 -J9H C2 C2A H9 109.470 3.000 -J9H C2 C2A H8 109.470 3.000 -J9H H10 C2A H9 109.470 3.000 -J9H H10 C2A H8 109.470 3.000 -J9H H9 C2A H8 109.470 3.000 -J9H C2 C3 H11 120.000 3.000 -J9H C2 C3 C4 120.000 3.000 -J9H H11 C3 C4 120.000 3.000 -J9H C3 C4 H12 109.470 3.000 -J9H C3 C4 H13 109.470 3.000 -J9H C3 C4 C4A 109.500 3.000 -J9H H12 C4 H13 107.900 3.000 -J9H H12 C4 C4A 109.470 3.000 -J9H H13 C4 C4A 109.470 3.000 -J9H C4 C4A C5 120.000 3.000 -J9H C4 C4A C1A 120.000 3.000 -J9H C5 C4A C1A 120.000 3.000 -J9H C4A C5 H6 120.000 3.000 -J9H C4A C5 C6 120.000 3.000 -J9H H6 C5 C6 120.000 3.000 -J9H C5 C6 H7 120.000 3.000 -J9H C5 C6 C6A 120.000 3.000 -J9H H7 C6 C6A 120.000 3.000 -J9H C6 C6A C7 120.000 3.000 -J9H C6 C6A C10 120.000 3.000 -J9H C7 C6A C10 120.000 3.000 -J9H C6A C7 H5 120.000 3.000 -J9H C6A C7 C8 120.000 3.000 -J9H H5 C7 C8 120.000 3.000 -J9H C7 C8 H4 120.000 3.000 -J9H C7 C8 C9 120.000 3.000 -J9H H4 C8 C9 120.000 3.000 +J9H PT N1 C2 121.0660 5.0 +J9H PT N1 C1A 121.0660 5.0 +J9H PT N10 C10 121.0285 5.0 +J9H PT N10 C9 121.0285 5.0 +J9H PT CP H14 109.47 5.0 +J9H PT CP H15 109.47 5.0 +J9H PT CP H16 109.47 5.0 +J9H PT N2 H17 109.47 5.0 +J9H PT N2 H18 109.47 5.0 +J9H C9 C9A H1 109.746 1.51 +J9H C9 C9A H2 109.746 1.51 +J9H C9 C9A H3 109.746 1.51 +J9H H1 C9A H2 109.327 3.00 +J9H H1 C9A H3 109.327 3.00 +J9H H2 C9A H3 109.327 3.00 +J9H N10 C9 C8 121.806 1.50 +J9H N10 C9 C9A 117.359 1.50 +J9H C8 C9 C9A 120.834 1.50 +J9H C7 C8 C9 119.902 1.50 +J9H C7 C8 H4 120.325 1.50 +J9H C9 C8 H4 119.773 1.50 +J9H C6A C7 C8 119.388 1.50 +J9H C6A C7 H5 120.288 1.50 +J9H C8 C7 H5 120.324 1.50 +J9H C10 N10 C9 117.943 1.50 +J9H C1A C10 C6A 119.667 1.50 +J9H C1A C10 N10 116.195 1.50 +J9H C6A C10 N10 124.138 1.50 +J9H C6 C6A C10 119.624 1.50 +J9H C6 C6A C7 123.553 1.50 +J9H C10 C6A C7 116.823 1.50 +J9H C4A C1A N1 121.621 1.50 +J9H C4A C1A C10 119.737 2.99 +J9H N1 C1A C10 118.642 1.68 +J9H C4 C4A C5 121.018 2.00 +J9H C4 C4A C1A 120.039 3.00 +J9H C5 C4A C1A 118.943 1.50 +J9H C4A C5 C6 120.914 1.50 +J9H C4A C5 H6 119.453 1.50 +J9H C6 C5 H6 119.634 1.50 +J9H C5 C6 C6A 121.116 1.50 +J9H C5 C6 H7 119.542 1.50 +J9H C6A C6 H7 119.342 1.50 +J9H C2 N1 C1A 117.868 2.85 +J9H C3 C2 C2A 121.173 3.00 +J9H C3 C2 N1 121.925 3.00 +J9H C2A C2 N1 116.902 3.00 +J9H C2 C2A H8 109.466 1.62 +J9H C2 C2A H9 109.466 1.62 +J9H C2 C2A H10 109.466 1.62 +J9H H8 C2A H9 109.328 2.26 +J9H H8 C2A H10 109.328 2.26 +J9H H9 C2A H10 109.328 2.26 +J9H C4 C3 C2 121.810 3.00 +J9H C4 C3 H11 117.621 3.00 +J9H C2 C3 H11 120.569 1.50 +J9H C3 C4 C4A 114.971 3.00 +J9H C3 C4 H12 110.003 3.00 +J9H C3 C4 H13 110.003 3.00 +J9H C4A C4 H12 108.906 3.00 +J9H C4A C4 H13 108.906 3.00 +J9H H12 C4 H13 103.706 3.00 +J9H H14 CP H15 109.471 3.00 +J9H H14 CP H16 109.471 3.00 +J9H H15 CP H16 109.471 3.00 +J9H H17 N2 H18 108.363 3.00 +J9H N1 PT N10 90.0 5.0 +J9H N1 PT C21 90.0 5.0 +J9H N1 PT CP 90.0 5.0 +J9H N1 PT N2 180.0 5.0 +J9H N10 PT C21 180.0 5.0 +J9H N10 PT CP 90.0 5.0 +J9H N10 PT N2 90.0 5.0 +J9H C21 PT CP 90.0 5.0 +J9H C21 PT N2 90.0 5.0 +J9H CP PT N2 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -272,60 +304,101 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -J9H var_1 H18 N2 PT N1 0.000 20.000 3 -J9H var_2 N2 PT C21 C22 0.000 20.000 3 -J9H var_3 N2 PT N10 C9 0.000 20.000 3 -J9H CONST_1 PT N10 C10 C1A 180.000 0.000 0 -J9H CONST_2 PT N10 C9 C9A 0.000 0.000 0 -J9H CONST_3 N10 C9 C8 C7 0.000 0.000 0 -J9H var_4 N10 C9 C9A H1 0.000 20.000 3 -J9H var_5 N2 PT CP H14 0.000 20.000 3 -J9H var_6 N2 PT C22 C21 0.000 20.000 3 -J9H var_7 N2 PT N1 C2 0.000 20.000 3 -J9H CONST_4 PT N1 C1A C10 180.000 0.000 0 -J9H CONST_5 N1 C1A C4A C4 0.000 0.000 0 -J9H CONST_6 N1 C1A C10 N10 0.000 0.000 0 -J9H CONST_7 C1A C10 C6A C6 0.000 0.000 0 -J9H CONST_8 PT N1 C2 C3 0.000 0.000 0 -J9H var_8 N1 C2 C2A H8 0.000 20.000 3 -J9H CONST_9 N1 C2 C3 C4 0.000 0.000 0 -J9H CONST_10 C2 C3 C4 C4A 0.000 0.000 0 -J9H CONST_11 C3 C4 C4A C5 0.000 0.000 0 -J9H CONST_12 C4 C4A C5 C6 180.000 0.000 0 -J9H CONST_13 C4A C5 C6 C6A 0.000 0.000 0 -J9H CONST_14 C5 C6 C6A C7 180.000 0.000 0 -J9H CONST_15 C6 C6A C7 C8 180.000 0.000 0 -J9H CONST_16 C6A C7 C8 C9 0.000 0.000 0 +J9H sp2_sp3_1 N10 C9 C9A H1 150.000 20.0 6 +J9H sp2_sp2_1 C2A C2 N1 C1A 180.000 5.0 1 +J9H sp2_sp3_2 C3 C2 C2A H8 150.000 20.0 6 +J9H sp2_sp2_2 C2A C2 C3 C4 180.000 5.0 1 +J9H sp2_sp3_3 C2 C3 C4 C4A 0.000 20.0 6 +J9H const_0 C7 C8 C9 C9A 180.000 0.0 1 +J9H const_1 C9A C9 N10 C10 180.000 0.0 1 +J9H const_2 C6A C7 C8 C9 0.000 0.0 1 +J9H const_3 C6 C6A C7 C8 180.000 0.0 1 +J9H const_4 C1A C10 N10 C9 180.000 0.0 1 +J9H const_5 C1A C10 C6A C6 0.000 0.0 1 +J9H const_6 C6A C10 C1A C4A 0.000 0.0 1 +J9H const_7 C5 C6 C6A C10 0.000 0.0 1 +J9H sp2_sp2_3 C4A C1A N1 C2 0.000 5.0 1 +J9H const_8 N1 C1A C4A C4 0.000 0.0 1 +J9H sp2_sp3_4 C5 C4A C4 C3 180.000 20.0 6 +J9H const_9 C4 C4A C5 C6 180.000 0.0 1 +J9H const_10 C4A C5 C6 C6A 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -J9H plan-1 C9 0.020 -J9H plan-1 C9A 0.020 -J9H plan-1 C8 0.020 -J9H plan-1 N10 0.020 -J9H plan-1 C7 0.020 -J9H plan-1 H4 0.020 -J9H plan-1 C6A 0.020 -J9H plan-1 H5 0.020 +J9H plan-5 PT 0.060 +J9H plan-5 N1 0.060 +J9H plan-5 C2 0.060 +J9H plan-5 C1A 0.060 +J9H plan-6 PT 0.060 +J9H plan-6 N10 0.060 +J9H plan-6 C10 0.060 +J9H plan-6 C9 0.060 J9H plan-1 C10 0.020 -J9H plan-1 PT 0.020 J9H plan-1 C1A 0.020 -J9H plan-1 C5 0.020 -J9H plan-1 C6 0.020 +J9H plan-1 C4 0.020 J9H plan-1 C4A 0.020 -J9H plan-1 N1 0.020 -J9H plan-1 C2 0.020 -J9H plan-1 C3 0.020 -J9H plan-1 C4 0.020 -J9H plan-1 H6 0.020 -J9H plan-1 H7 0.020 -J9H plan-1 C2A 0.020 -J9H plan-1 H11 0.020 -J9H plan-2 C21 0.020 -J9H plan-2 PT 0.020 -J9H plan-2 C22 0.020 -J9H plan-2 H21 0.020 -J9H plan-2 H22 0.020 +J9H plan-1 C5 0.020 +J9H plan-1 C6 0.020 +J9H plan-1 C6A 0.020 +J9H plan-1 C7 0.020 +J9H plan-1 H6 0.020 +J9H plan-1 H7 0.020 +J9H plan-1 N1 0.020 +J9H plan-1 N10 0.020 +J9H plan-2 C10 0.020 +J9H plan-2 C1A 0.020 +J9H plan-2 C6 0.020 +J9H plan-2 C6A 0.020 +J9H plan-2 C7 0.020 +J9H plan-2 C8 0.020 +J9H plan-2 C9 0.020 +J9H plan-2 C9A 0.020 +J9H plan-2 H4 0.020 +J9H plan-2 H5 0.020 +J9H plan-2 N10 0.020 +J9H plan-3 C2 0.020 +J9H plan-3 C2A 0.020 +J9H plan-3 C3 0.020 +J9H plan-3 N1 0.020 +J9H plan-4 C2 0.020 +J9H plan-4 C3 0.020 +J9H plan-4 C4 0.020 +J9H plan-4 H11 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +J9H ring-1 C10 YES +J9H ring-1 C6A YES +J9H ring-1 C1A YES +J9H ring-1 C4A YES +J9H ring-1 C5 YES +J9H ring-1 C6 YES +J9H ring-2 C1A NO +J9H ring-2 C4A NO +J9H ring-2 N1 NO +J9H ring-2 C2 NO +J9H ring-2 C3 NO +J9H ring-2 C4 NO +J9H ring-3 C9 YES +J9H ring-3 C8 YES +J9H ring-3 C7 YES +J9H ring-3 N10 YES +J9H ring-3 C10 YES +J9H ring-3 C6A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J9H acedrg 311 'dictionary generator' +J9H 'acedrg_database' 12 'data source' +J9H rdkit 2019.09.1 'Chemoinformatics tool' +J9H servalcat 0.4.93 'optimization tool' +J9H metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/JCT.cif b/j/JCT.cif new file mode 100644 index 000000000..cc458f424 --- /dev/null +++ b/j/JCT.cif @@ -0,0 +1,600 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +JCT JCT "biotinylated ruthenium cyclopentadienide" NON-POLYMER 73 40 . + +data_comp_JCT +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +JCT RU1 RU1 RU RU 4.00 29.984 25.170 -16.915 +JCT C1 C1 C CR5 0 15.313 29.430 -8.452 +JCT N1 N1 N NH1 0 16.291 29.592 -7.542 +JCT O1 O1 O O 0 14.096 29.535 -8.241 +JCT S1 S1 S S2 0 17.833 26.737 -8.503 +JCT C2 C2 C CH1 0 17.615 29.358 -8.075 +JCT N2 N2 N NH1 0 15.890 29.143 -9.633 +JCT O2 O2 O O 0 19.196 26.399 -15.675 +JCT C3 C3 C CH2 0 18.293 28.126 -7.475 +JCT N3 N3 N NR6 0 21.135 25.865 -14.616 +JCT C4 C4 C CH1 0 17.337 29.115 -9.582 +JCT C5 C5 C CH1 0 18.025 27.764 -9.992 +JCT C6 C6 C CH2 0 17.530 27.044 -11.250 +JCT C7 C7 C CH2 0 18.448 25.966 -11.839 +JCT C8 C8 C CH2 0 17.920 25.315 -13.130 +JCT C9 C9 C CH2 0 18.944 24.690 -14.098 +JCT C10 C10 C C 0 19.788 25.707 -14.849 +JCT C11 C11 C CH2 0 22.935 26.475 -16.197 +JCT C12 C12 C CH2 0 21.867 26.990 -15.243 +JCT N4 N4 N NR6 0 23.804 25.492 -15.524 +JCT C13 C13 C CH2 0 23.096 24.411 -14.814 +JCT N5 N5 N NRD6 1 27.987 25.177 -16.403 +JCT C14 C14 C CH2 0 22.078 25.008 -13.863 +JCT O3 O3 O OC -1 28.840 25.071 -18.936 +JCT O4 O4 O O 0 26.771 25.215 -19.728 +JCT C17 C17 C CR6 0 27.083 25.229 -17.356 +JCT C19 C19 C CR66 0 27.573 25.227 -15.101 +JCT C18 C18 C CR66 0 26.204 25.331 -14.726 +JCT C20 C20 C CR16 0 28.571 25.158 -14.107 +JCT C16 C16 C CR16 0 25.700 25.338 -17.094 +JCT C21 C21 C CR16 0 28.238 25.193 -12.788 +JCT C15 C15 C CR6 0 25.218 25.438 -15.788 +JCT C23 C23 C CR16 0 25.916 25.394 -13.336 +JCT C22 C22 C CR16 0 26.904 25.316 -12.400 +JCT C24 C24 C C 0 27.600 25.167 -18.786 +JCT C25 C25 C CR15 -1 30.879 26.842 -18.034 +JCT C26 C26 C CR15 0 30.751 27.256 -16.692 +JCT C27 C27 C CR15 0 31.752 25.734 -18.067 +JCT C28 C28 C CR15 0 32.163 25.463 -16.745 +JCT C29 C29 C CR15 0 31.545 26.405 -15.895 +JCT O5 O5 O O -1 30.470 23.220 -17.589 +JCT H1 H1 H H 0 16.126 29.814 -6.724 +JCT H2 H2 H H 0 18.178 30.159 -7.949 +JCT H3 H3 H H 0 15.419 29.007 -10.343 +JCT H4 H4 H H 0 19.277 28.241 -7.471 +JCT H5 H5 H H 0 17.989 27.983 -6.544 +JCT H6 H6 H H 0 17.702 29.858 -10.119 +JCT H7 H7 H H 0 19.001 27.948 -10.111 +JCT H8 H8 H H 0 17.367 27.718 -11.944 +JCT H9 H9 H H 0 16.666 26.630 -11.041 +JCT H10 H10 H H 0 18.582 25.260 -11.168 +JCT H11 H11 H H 0 19.328 26.363 -12.023 +JCT H12 H12 H H 0 17.413 25.985 -13.639 +JCT H13 H13 H H 0 17.288 24.608 -12.875 +JCT H14 H14 H H 0 18.454 24.149 -14.752 +JCT H15 H15 H H 0 19.503 24.074 -13.600 +JCT H16 H16 H H 0 23.469 27.230 -16.518 +JCT H17 H17 H H 0 22.503 26.062 -16.974 +JCT H18 H18 H H 0 22.290 27.531 -14.550 +JCT H19 H19 H H 0 21.257 27.565 -15.732 +JCT H20 H20 H H 0 23.727 23.858 -14.312 +JCT H21 H21 H H 0 22.637 23.833 -15.457 +JCT H22 H22 H H 0 21.612 24.294 -13.409 +JCT H23 H23 H H 0 22.538 25.539 -13.186 +JCT H24 H24 H H 0 29.474 25.066 -14.362 +JCT H25 H25 H H 0 25.090 25.375 -17.811 +JCT H26 H26 H H 0 28.916 25.140 -12.133 +JCT H27 H27 H H 0 25.027 25.481 -13.049 +JCT H28 H28 H H 0 26.684 25.346 -11.482 +JCT HC25 HC25 H H 0 30.457 27.236 -18.777 +JCT HC26 HC26 H H 0 30.228 27.975 -16.382 +JCT HC27 HC27 H H 0 32.014 25.259 -18.836 +JCT HC28 HC28 H H 0 32.748 24.776 -16.476 +JCT HC29 HC29 H H 0 31.644 26.455 -14.960 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JCT C1 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +JCT N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +JCT O1 O(C[5]N[5]2) +JCT S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +JCT C2 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +JCT N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +JCT O2 O(CN[6]C) +JCT C3 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +JCT N3 N[6](C[6]C[6]HH)2(CCO){1|N<3>,4|H<1>} +JCT C4 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +JCT C5 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +JCT C6 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +JCT C7 C(CC[5]HH)(CCHH)(H)2 +JCT C8 C(CCHH)2(H)2 +JCT C9 C(CN[6]O)(CCHH)(H)2 +JCT C10 C(N[6]C[6]2)(CCHH)(O) +JCT C11 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>,3|C<3>} +JCT C12 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +JCT N4 N[6](C[6a]C[6a,6a]C[6a])(C[6]C[6]HH)2{1|N<3>,3|C<3>,5|H<1>} +JCT C13 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>,3|C<3>} +JCT N5 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C){2|H<1>,3|C<3>} +JCT C14 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +JCT O3 O(CC[6a]O) +JCT O4 O(CC[6a]O) +JCT C17 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(COO){1|N<3>,2|C<3>} +JCT C19 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|N<3>,2|H<1>,3|C<3>} +JCT C18 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]N[6])(C[6a]C[6a]H){2|C<3>,2|C<4>,3|H<1>} +JCT C20 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +JCT C16 C[6a](C[6a]C[6a,6a]N[6])(C[6a]N[6a]C)(H){2|C<3>,2|C<4>} +JCT C21 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +JCT C15 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(N[6]C[6]2){1|N<2>,2|C<4>,3|C<3>,5|H<1>} +JCT C23 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +JCT C22 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +JCT C24 C(C[6a]C[6a]N[6a])(O)2 +JCT C25 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +JCT C26 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +JCT C27 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +JCT C28 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +JCT C29 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +JCT O5 O +JCT H1 H(N[5]C[5,5]C[5]) +JCT H2 H(C[5,5]C[5,5]C[5]N[5]) +JCT H3 H(N[5]C[5,5]C[5]) +JCT H4 H(C[5]C[5,5]S[5]H) +JCT H5 H(C[5]C[5,5]S[5]H) +JCT H6 H(C[5,5]C[5,5]C[5]N[5]) +JCT H7 H(C[5]C[5,5]S[5]C) +JCT H8 H(CC[5]CH) +JCT H9 H(CC[5]CH) +JCT H10 H(CCCH) +JCT H11 H(CCCH) +JCT H12 H(CCCH) +JCT H13 H(CCCH) +JCT H14 H(CCCH) +JCT H15 H(CCCH) +JCT H16 H(C[6]C[6]N[6]H) +JCT H17 H(C[6]C[6]N[6]H) +JCT H18 H(C[6]C[6]N[6]H) +JCT H19 H(C[6]C[6]N[6]H) +JCT H20 H(C[6]C[6]N[6]H) +JCT H21 H(C[6]C[6]N[6]H) +JCT H22 H(C[6]C[6]N[6]H) +JCT H23 H(C[6]C[6]N[6]H) +JCT H24 H(C[6a]C[6a,6a]C[6a]) +JCT H25 H(C[6a]C[6a]2) +JCT H26 H(C[6a]C[6a]2) +JCT H27 H(C[6a]C[6a,6a]C[6a]) +JCT H28 H(C[6a]C[6a]2) +JCT HC25 H(C[5a]C[5a]2) +JCT HC26 H(C[5a]C[5a]2) +JCT HC27 H(C[5a]C[5a]2) +JCT HC28 H(C[5a]C[5a]2) +JCT HC29 H(C[5a]C[5a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +JCT N5 RU1 SINGLE n 2.17 0.2 2.17 0.2 +JCT O3 RU1 SINGLE n 2.12 0.2 2.12 0.2 +JCT RU1 C25 SINGLE n 2.19 0.2 2.19 0.2 +JCT RU1 C26 SINGLE n 2.19 0.2 2.19 0.2 +JCT RU1 C27 SINGLE n 2.19 0.2 2.19 0.2 +JCT RU1 C28 SINGLE n 2.19 0.2 2.19 0.2 +JCT RU1 C29 SINGLE n 2.19 0.2 2.19 0.2 +JCT RU1 O5 SINGLE n 2.12 0.2 2.12 0.2 +JCT C1 N1 SINGLE n 1.346 0.0100 1.346 0.0100 +JCT C1 O1 DOUBLE n 1.240 0.0100 1.240 0.0100 +JCT C1 N2 SINGLE n 1.346 0.0100 1.346 0.0100 +JCT N1 C2 SINGLE n 1.447 0.0100 1.447 0.0100 +JCT S1 C3 SINGLE n 1.787 0.0200 1.787 0.0200 +JCT S1 C5 SINGLE n 1.818 0.0148 1.818 0.0148 +JCT C2 C3 SINGLE n 1.529 0.0100 1.529 0.0100 +JCT C2 C4 SINGLE n 1.547 0.0194 1.547 0.0194 +JCT N2 C4 SINGLE n 1.446 0.0100 1.446 0.0100 +JCT O2 C10 DOUBLE n 1.227 0.0100 1.227 0.0100 +JCT N3 C10 SINGLE n 1.354 0.0100 1.354 0.0100 +JCT N3 C12 SINGLE n 1.465 0.0103 1.465 0.0103 +JCT N3 C14 SINGLE n 1.465 0.0103 1.465 0.0103 +JCT C4 C5 SINGLE n 1.556 0.0200 1.556 0.0200 +JCT C5 C6 SINGLE n 1.519 0.0178 1.519 0.0178 +JCT C6 C7 SINGLE n 1.530 0.0100 1.530 0.0100 +JCT C7 C8 SINGLE n 1.521 0.0200 1.521 0.0200 +JCT C8 C9 SINGLE n 1.538 0.0117 1.538 0.0117 +JCT C9 C10 SINGLE n 1.509 0.0105 1.509 0.0105 +JCT C11 C12 SINGLE n 1.510 0.0142 1.510 0.0142 +JCT C11 N4 SINGLE n 1.461 0.0116 1.461 0.0116 +JCT N4 C13 SINGLE n 1.461 0.0116 1.461 0.0116 +JCT N4 C15 SINGLE n 1.420 0.0125 1.420 0.0125 +JCT C13 C14 SINGLE n 1.510 0.0142 1.510 0.0142 +JCT N5 C17 DOUBLE y 1.317 0.0100 1.317 0.0100 +JCT N5 C19 SINGLE y 1.368 0.0100 1.368 0.0100 +JCT O3 C24 SINGLE n 1.251 0.0186 1.251 0.0186 +JCT O4 C24 DOUBLE n 1.251 0.0186 1.251 0.0186 +JCT C17 C16 SINGLE y 1.410 0.0159 1.410 0.0159 +JCT C17 C24 SINGLE n 1.518 0.0100 1.518 0.0100 +JCT C19 C18 DOUBLE y 1.419 0.0100 1.419 0.0100 +JCT C19 C20 SINGLE y 1.410 0.0100 1.410 0.0100 +JCT C18 C15 SINGLE y 1.442 0.0100 1.442 0.0100 +JCT C18 C23 SINGLE y 1.415 0.0100 1.415 0.0100 +JCT C20 C21 DOUBLE y 1.364 0.0110 1.364 0.0110 +JCT C16 C15 DOUBLE y 1.388 0.0141 1.388 0.0141 +JCT C21 C22 SINGLE y 1.401 0.0145 1.401 0.0145 +JCT C23 C22 DOUBLE y 1.364 0.0111 1.364 0.0111 +JCT C25 C26 SINGLE y 1.411 0.0182 1.411 0.0182 +JCT C25 C27 SINGLE y 1.411 0.0182 1.411 0.0182 +JCT C26 C29 DOUBLE y 1.411 0.0182 1.411 0.0182 +JCT C27 C28 DOUBLE y 1.411 0.0182 1.411 0.0182 +JCT C28 C29 SINGLE y 1.411 0.0182 1.411 0.0182 +JCT N1 H1 SINGLE n 1.013 0.0120 0.863 0.0172 +JCT C2 H2 SINGLE n 1.092 0.0100 0.987 0.0184 +JCT N2 H3 SINGLE n 1.013 0.0120 0.863 0.0172 +JCT C3 H4 SINGLE n 1.092 0.0100 0.990 0.0100 +JCT C3 H5 SINGLE n 1.092 0.0100 0.990 0.0100 +JCT C4 H6 SINGLE n 1.092 0.0100 0.987 0.0184 +JCT C5 H7 SINGLE n 1.092 0.0100 1.000 0.0100 +JCT C6 H8 SINGLE n 1.092 0.0100 0.980 0.0163 +JCT C6 H9 SINGLE n 1.092 0.0100 0.980 0.0163 +JCT C7 H10 SINGLE n 1.092 0.0100 0.982 0.0163 +JCT C7 H11 SINGLE n 1.092 0.0100 0.982 0.0163 +JCT C8 H12 SINGLE n 1.092 0.0100 0.982 0.0161 +JCT C8 H13 SINGLE n 1.092 0.0100 0.982 0.0161 +JCT C9 H14 SINGLE n 1.092 0.0100 0.980 0.0200 +JCT C9 H15 SINGLE n 1.092 0.0100 0.980 0.0200 +JCT C11 H16 SINGLE n 1.092 0.0100 0.979 0.0126 +JCT C11 H17 SINGLE n 1.092 0.0100 0.979 0.0126 +JCT C12 H18 SINGLE n 1.092 0.0100 0.973 0.0175 +JCT C12 H19 SINGLE n 1.092 0.0100 0.973 0.0175 +JCT C13 H20 SINGLE n 1.092 0.0100 0.979 0.0126 +JCT C13 H21 SINGLE n 1.092 0.0100 0.979 0.0126 +JCT C14 H22 SINGLE n 1.092 0.0100 0.973 0.0175 +JCT C14 H23 SINGLE n 1.092 0.0100 0.973 0.0175 +JCT C20 H24 SINGLE n 1.085 0.0150 0.944 0.0200 +JCT C16 H25 SINGLE n 1.085 0.0150 0.943 0.0186 +JCT C21 H26 SINGLE n 1.085 0.0150 0.944 0.0200 +JCT C23 H27 SINGLE n 1.085 0.0150 0.942 0.0160 +JCT C22 H28 SINGLE n 1.085 0.0150 0.944 0.0200 +JCT C25 HC25 SINGLE n 1.085 0.0150 0.941 0.0156 +JCT C26 HC26 SINGLE n 1.085 0.0150 0.941 0.0156 +JCT C27 HC27 SINGLE n 1.085 0.0150 0.941 0.0156 +JCT C28 HC28 SINGLE n 1.085 0.0150 0.941 0.0156 +JCT C29 HC29 SINGLE n 1.085 0.0150 0.941 0.0156 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +JCT RU1 N5 C17 121.2690 5.0 +JCT RU1 N5 C19 121.2690 5.0 +JCT RU1 O3 C24 109.47 5.0 +JCT N1 C1 O1 125.896 1.55 +JCT N1 C1 N2 108.208 1.50 +JCT O1 C1 N2 125.896 1.55 +JCT C1 N1 C2 113.758 1.58 +JCT C1 N1 H1 121.984 3.00 +JCT C2 N1 H1 124.258 3.00 +JCT C3 S1 C5 89.912 3.00 +JCT N1 C2 C3 114.000 3.00 +JCT N1 C2 C4 102.833 1.50 +JCT N1 C2 H2 110.185 1.50 +JCT C3 C2 C4 108.476 3.00 +JCT C3 C2 H2 110.608 1.50 +JCT C4 C2 H2 110.728 1.50 +JCT C1 N2 C4 113.758 1.58 +JCT C1 N2 H3 121.984 3.00 +JCT C4 N2 H3 124.258 3.00 +JCT S1 C3 C2 106.405 3.00 +JCT S1 C3 H4 110.460 1.50 +JCT S1 C3 H5 110.460 1.50 +JCT C2 C3 H4 110.391 1.50 +JCT C2 C3 H5 110.391 1.50 +JCT H4 C3 H5 108.555 1.50 +JCT C10 N3 C12 123.540 3.00 +JCT C10 N3 C14 123.540 3.00 +JCT C12 N3 C14 112.920 1.50 +JCT C2 C4 N2 102.833 1.50 +JCT C2 C4 C5 108.461 1.50 +JCT C2 C4 H6 110.728 1.50 +JCT N2 C4 C5 114.000 3.00 +JCT N2 C4 H6 110.185 1.50 +JCT C5 C4 H6 110.742 1.50 +JCT S1 C5 C4 104.439 3.00 +JCT S1 C5 C6 112.468 3.00 +JCT S1 C5 H7 107.905 1.50 +JCT C4 C5 C6 115.638 3.00 +JCT C4 C5 H7 108.008 1.50 +JCT C6 C5 H7 107.958 1.50 +JCT C5 C6 C7 114.367 3.00 +JCT C5 C6 H8 108.636 1.50 +JCT C5 C6 H9 108.636 1.50 +JCT C7 C6 H8 108.645 1.50 +JCT C7 C6 H9 108.645 1.50 +JCT H8 C6 H9 107.591 1.50 +JCT C6 C7 C8 112.579 3.00 +JCT C6 C7 H10 109.093 1.50 +JCT C6 C7 H11 109.093 1.50 +JCT C8 C7 H10 108.661 1.50 +JCT C8 C7 H11 108.661 1.50 +JCT H10 C7 H11 107.572 1.94 +JCT C7 C8 C9 114.758 3.00 +JCT C7 C8 H12 108.606 1.80 +JCT C7 C8 H13 108.606 1.80 +JCT C9 C8 H12 108.070 1.86 +JCT C9 C8 H13 108.070 1.86 +JCT H12 C8 H13 107.566 1.82 +JCT C8 C9 C10 112.600 2.51 +JCT C8 C9 H14 108.844 1.50 +JCT C8 C9 H15 108.844 1.50 +JCT C10 C9 H14 109.279 1.50 +JCT C10 C9 H15 109.279 1.50 +JCT H14 C9 H15 107.483 2.07 +JCT O2 C10 N3 121.975 1.50 +JCT O2 C10 C9 119.811 1.50 +JCT N3 C10 C9 118.214 1.53 +JCT C12 C11 N4 109.596 1.50 +JCT C12 C11 H16 109.538 1.50 +JCT C12 C11 H17 109.538 1.50 +JCT N4 C11 H16 110.091 1.50 +JCT N4 C11 H17 110.091 1.50 +JCT H16 C11 H17 108.159 1.50 +JCT N3 C12 C11 110.482 1.50 +JCT N3 C12 H18 109.469 1.50 +JCT N3 C12 H19 109.469 1.50 +JCT C11 C12 H18 109.480 1.50 +JCT C11 C12 H19 109.480 1.50 +JCT H18 C12 H19 108.210 1.50 +JCT C11 N4 C13 116.466 1.50 +JCT C11 N4 C15 121.767 1.50 +JCT C13 N4 C15 121.767 1.50 +JCT N4 C13 C14 109.596 1.50 +JCT N4 C13 H20 110.091 1.50 +JCT N4 C13 H21 110.091 1.50 +JCT C14 C13 H20 109.538 1.50 +JCT C14 C13 H21 109.538 1.50 +JCT H20 C13 H21 108.159 1.50 +JCT C17 N5 C19 117.462 1.50 +JCT N3 C14 C13 110.482 1.50 +JCT N3 C14 H22 109.469 1.50 +JCT N3 C14 H23 109.469 1.50 +JCT C13 C14 H22 109.480 1.50 +JCT C13 C14 H23 109.480 1.50 +JCT H22 C14 H23 108.210 1.50 +JCT N5 C17 C16 122.964 1.87 +JCT N5 C17 C24 117.732 1.50 +JCT C16 C17 C24 119.304 1.50 +JCT N5 C19 C18 121.963 1.50 +JCT N5 C19 C20 118.572 1.50 +JCT C18 C19 C20 119.466 1.50 +JCT C19 C18 C15 118.115 1.50 +JCT C19 C18 C23 118.362 1.50 +JCT C15 C18 C23 123.522 1.50 +JCT C19 C20 C21 120.277 1.50 +JCT C19 C20 H24 119.610 1.50 +JCT C21 C20 H24 120.114 1.50 +JCT C17 C16 C15 120.430 1.50 +JCT C17 C16 H25 120.157 1.50 +JCT C15 C16 H25 119.413 1.50 +JCT C20 C21 C22 120.780 1.50 +JCT C20 C21 H26 119.529 1.50 +JCT C22 C21 H26 119.691 1.50 +JCT N4 C15 C18 118.966 1.50 +JCT N4 C15 C16 121.968 1.50 +JCT C18 C15 C16 119.066 2.65 +JCT C18 C23 C22 120.730 1.50 +JCT C18 C23 H27 119.534 1.50 +JCT C22 C23 H27 119.736 1.50 +JCT C21 C22 C23 120.385 1.50 +JCT C21 C22 H28 119.792 1.50 +JCT C23 C22 H28 119.823 1.50 +JCT O3 C24 O4 125.519 2.17 +JCT O3 C24 C17 117.241 1.50 +JCT O4 C24 C17 117.241 1.50 +JCT C26 C25 C27 108.000 1.50 +JCT C26 C25 HC25 126.000 2.30 +JCT C27 C25 HC25 126.000 2.30 +JCT C25 C26 C29 108.000 1.50 +JCT C25 C26 HC26 126.000 2.30 +JCT C29 C26 HC26 126.000 2.30 +JCT C25 C27 C28 108.000 1.50 +JCT C25 C27 HC27 126.000 2.30 +JCT C28 C27 HC27 126.000 2.30 +JCT C27 C28 C29 108.000 1.50 +JCT C27 C28 HC28 126.000 2.30 +JCT C29 C28 HC28 126.000 2.30 +JCT C26 C29 C28 108.000 1.50 +JCT C26 C29 HC29 126.000 2.30 +JCT C28 C29 HC29 126.000 2.30 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +JCT sp2_sp2_1 O1 C1 N1 C2 180.000 5.0 1 +JCT sp2_sp2_2 O1 C1 N2 C4 180.000 5.0 1 +JCT sp3_sp3_1 S1 C5 C6 C7 180.000 10.0 3 +JCT sp3_sp3_2 C5 C6 C7 C8 180.000 10.0 3 +JCT sp3_sp3_3 C6 C7 C8 C9 180.000 10.0 3 +JCT sp3_sp3_4 C7 C8 C9 C10 180.000 10.0 3 +JCT sp2_sp3_1 O2 C10 C9 C8 120.000 20.0 6 +JCT sp3_sp3_5 N4 C11 C12 N3 -60.000 10.0 3 +JCT sp2_sp3_2 C13 N4 C11 C12 0.000 20.0 6 +JCT sp2_sp3_3 C11 N4 C13 C14 0.000 20.0 6 +JCT sp2_sp2_3 C18 C15 N4 C11 180.000 5.0 2 +JCT sp3_sp3_6 N4 C13 C14 N3 60.000 10.0 3 +JCT sp2_sp3_4 C1 N1 C2 C3 120.000 20.0 6 +JCT const_0 C24 C17 N5 C19 180.000 0.0 1 +JCT const_1 C18 C19 N5 C17 0.000 0.0 1 +JCT const_2 C15 C16 C17 C24 180.000 0.0 1 +JCT sp2_sp2_4 N5 C17 C24 O3 0.000 5.0 2 +JCT const_3 C15 C18 C19 N5 0.000 0.0 1 +JCT const_4 N5 C19 C20 C21 180.000 0.0 1 +JCT const_5 N4 C15 C18 C19 180.000 0.0 1 +JCT const_6 C19 C18 C23 C22 0.000 0.0 1 +JCT const_7 C19 C20 C21 C22 0.000 0.0 1 +JCT const_8 N4 C15 C16 C17 180.000 0.0 1 +JCT const_9 C20 C21 C22 C23 0.000 0.0 1 +JCT const_10 C21 C22 C23 C18 0.000 0.0 1 +JCT const_11 C27 C25 C26 C29 0.000 0.0 1 +JCT const_12 C26 C25 C27 C28 0.000 0.0 1 +JCT const_13 C25 C26 C29 C28 0.000 0.0 1 +JCT const_14 C25 C27 C28 C29 0.000 0.0 1 +JCT const_15 C27 C28 C29 C26 0.000 0.0 1 +JCT sp3_sp3_7 C6 C5 S1 C3 60.000 10.0 3 +JCT sp3_sp3_8 C2 C3 S1 C5 60.000 10.0 3 +JCT sp3_sp3_9 N1 C2 C3 S1 180.000 10.0 3 +JCT sp3_sp3_10 N1 C2 C4 N2 60.000 10.0 3 +JCT sp2_sp3_5 C1 N2 C4 C2 0.000 20.0 6 +JCT sp2_sp2_5 O2 C10 N3 C12 0.000 5.0 2 +JCT sp2_sp3_6 C10 N3 C12 C11 180.000 20.0 6 +JCT sp2_sp3_7 C10 N3 C14 C13 180.000 20.0 6 +JCT sp3_sp3_11 C2 C4 C5 C6 60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +JCT chir_1 C2 N1 C3 C4 negative +JCT chir_2 C4 N2 C5 C2 positive +JCT chir_3 C5 S1 C4 C6 positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +JCT plan-11 RU1 0.060 +JCT plan-11 N5 0.060 +JCT plan-11 C17 0.060 +JCT plan-11 C19 0.060 +JCT plan-1 C15 0.020 +JCT plan-1 C16 0.020 +JCT plan-1 C17 0.020 +JCT plan-1 C18 0.020 +JCT plan-1 C19 0.020 +JCT plan-1 C20 0.020 +JCT plan-1 C23 0.020 +JCT plan-1 C24 0.020 +JCT plan-1 H25 0.020 +JCT plan-1 N4 0.020 +JCT plan-1 N5 0.020 +JCT plan-2 C15 0.020 +JCT plan-2 C18 0.020 +JCT plan-2 C19 0.020 +JCT plan-2 C20 0.020 +JCT plan-2 C21 0.020 +JCT plan-2 C22 0.020 +JCT plan-2 C23 0.020 +JCT plan-2 H24 0.020 +JCT plan-2 H26 0.020 +JCT plan-2 H27 0.020 +JCT plan-2 H28 0.020 +JCT plan-2 N5 0.020 +JCT plan-3 C25 0.020 +JCT plan-3 C26 0.020 +JCT plan-3 C27 0.020 +JCT plan-3 C28 0.020 +JCT plan-3 C29 0.020 +JCT plan-3 HC25 0.020 +JCT plan-3 HC26 0.020 +JCT plan-3 HC27 0.020 +JCT plan-3 HC28 0.020 +JCT plan-3 HC29 0.020 +JCT plan-4 C1 0.020 +JCT plan-4 N1 0.020 +JCT plan-4 N2 0.020 +JCT plan-4 O1 0.020 +JCT plan-5 C1 0.020 +JCT plan-5 C2 0.020 +JCT plan-5 H1 0.020 +JCT plan-5 N1 0.020 +JCT plan-6 C1 0.020 +JCT plan-6 C4 0.020 +JCT plan-6 H3 0.020 +JCT plan-6 N2 0.020 +JCT plan-7 C10 0.020 +JCT plan-7 C12 0.020 +JCT plan-7 C14 0.020 +JCT plan-7 N3 0.020 +JCT plan-8 C10 0.020 +JCT plan-8 C9 0.020 +JCT plan-8 N3 0.020 +JCT plan-8 O2 0.020 +JCT plan-9 C11 0.020 +JCT plan-9 C13 0.020 +JCT plan-9 C15 0.020 +JCT plan-9 N4 0.020 +JCT plan-10 C17 0.020 +JCT plan-10 C24 0.020 +JCT plan-10 O3 0.020 +JCT plan-10 O4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JCT ring-1 C1 NO +JCT ring-1 N1 NO +JCT ring-1 C2 NO +JCT ring-1 N2 NO +JCT ring-1 C4 NO +JCT ring-2 S1 NO +JCT ring-2 C2 NO +JCT ring-2 C3 NO +JCT ring-2 C4 NO +JCT ring-2 C5 NO +JCT ring-3 N3 NO +JCT ring-3 C11 NO +JCT ring-3 C12 NO +JCT ring-3 N4 NO +JCT ring-3 C13 NO +JCT ring-3 C14 NO +JCT ring-4 N5 YES +JCT ring-4 C17 YES +JCT ring-4 C19 YES +JCT ring-4 C18 YES +JCT ring-4 C16 YES +JCT ring-4 C15 YES +JCT ring-5 C19 YES +JCT ring-5 C18 YES +JCT ring-5 C20 YES +JCT ring-5 C21 YES +JCT ring-5 C23 YES +JCT ring-5 C22 YES +JCT ring-6 C25 YES +JCT ring-6 C26 YES +JCT ring-6 C27 YES +JCT ring-6 C28 YES +JCT ring-6 C29 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JCT acedrg 311 'dictionary generator' +JCT 'acedrg_database' 12 'data source' +JCT rdkit 2019.09.1 'Chemoinformatics tool' +JCT servalcat 0.4.93 'optimization tool' +JCT metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/JGH.cif b/j/JGH.cif new file mode 100644 index 000000000..65ec83cbb --- /dev/null +++ b/j/JGH.cif @@ -0,0 +1,859 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +JGH JGH "1:2 Ce-substituted Keggin" NON-POLYMER 80 80 . + +data_comp_JGH +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +JGH W12 W12 W W 11.00 36.556 6.156 2.125 +JGH W13 W13 W W 10.00 39.254 6.291 3.418 +JGH W14 W14 W W 11.00 38.875 7.218 0.615 +JGH W15 W15 W W 11.00 39.908 9.632 1.239 +JGH W16 W16 W W 11.00 37.475 9.446 0.119 +JGH W17 W17 W W 11.00 35.161 8.387 1.614 +JGH W18 W18 W W 11.00 35.500 7.577 4.146 +JGH W19 W19 W W 10.00 38.190 7.720 5.454 +JGH W20 W20 W W 11.00 38.746 11.202 3.482 +JGH W21 W21 W W 11.00 36.321 11.004 2.341 +JGH W22 W22 W W 11.00 36.659 10.207 4.874 +JGH W12E W12E W W 11.00 47.124 11.250 5.410 +JGH W13E W13E W W 10.00 44.269 11.189 4.506 +JGH W14E W14E W W 11.00 46.311 9.477 3.179 +JGH W15E W15E W W 11.00 44.830 7.274 3.669 +JGH W16E W16E W W 11.00 47.381 7.404 4.495 +JGH W17E W17E W W 11.00 48.199 9.169 6.714 +JGH W18E W18E W W 11.00 46.354 10.691 7.923 +JGH W19E W19E W W 10.00 43.495 10.628 7.037 +JGH W20E W20E W W 11.00 43.970 6.659 6.449 +JGH W21E W21E W W 11.00 46.531 6.793 7.252 +JGH W22E W22E W W 11.00 44.684 8.302 8.467 +JGH CE1 CE1 CE CE 16.00 41.510 8.859 4.587 +JGH O12 O12 O O -1 36.166 4.526 1.655 +JGH O13 O13 O O -1 39.841 4.653 3.462 +JGH O14 O14 O O -1 39.493 6.069 -0.536 +JGH O15 O15 O O -1 41.261 10.433 0.496 +JGH O16 O16 O O -1 36.993 10.082 -1.427 +JGH O17 O17 O O -1 33.668 8.533 0.733 +JGH O18 O18 O O -1 34.277 7.071 5.275 +JGH O19 O19 O O -1 37.946 7.207 7.099 +JGH O20 O20 O O -1 39.574 12.711 3.741 +JGH O21 O21 O O -1 35.338 12.316 1.758 +JGH O22 O22 O O -1 35.932 10.871 6.309 +JGH O27 O27 O O 0 38.691 7.912 3.784 +JGH O28 O28 O OP -1 36.427 7.811 2.680 +JGH O29 O29 O OP -1 38.416 8.712 1.407 +JGH O30 O30 O OP -1 37.429 10.045 3.308 +JGH O35 O35 O O -2 41.210 8.923 2.146 +JGH O36 O36 O O -2 39.896 10.715 4.692 +JGH O37 O37 O O -2 39.724 8.185 6.132 +JGH O38 O38 O O -2 40.910 6.585 3.874 +JGH O42 O42 O O -2 37.468 6.200 0.648 +JGH O43 O43 O O -2 39.824 6.335 1.775 +JGH O44 O44 O O -2 37.782 5.420 3.108 +JGH O50 O50 O O -2 38.906 6.172 5.117 +JGH O51 O51 O O -2 35.482 5.975 3.477 +JGH O52 O52 O O -2 35.180 6.698 1.217 +JGH O53 O53 O O -2 38.114 8.056 -0.700 +JGH O54 O54 O O -2 40.238 8.234 0.263 +JGH O59 O59 O O -2 36.624 6.974 5.322 +JGH O60 O60 O O -2 34.236 7.963 3.020 +JGH O61 O61 O O -2 35.920 8.674 0.080 +JGH O62 O62 O O -2 38.990 10.258 -0.093 +JGH O68 O68 O O -2 37.639 9.285 5.976 +JGH O69 O69 O O -2 35.281 9.150 4.848 +JGH O70 O70 O O -2 34.903 10.049 2.040 +JGH O71 O71 O O -2 36.986 10.989 0.740 +JGH O72 O72 O O -2 39.719 11.157 2.046 +JGH O76 O76 O O -2 37.815 11.503 4.918 +JGH O77 O77 O O -2 35.703 11.308 3.934 +JGH O78 O78 O O -2 37.584 12.156 2.617 +JGH P2 P2 P P 0 37.738 8.619 2.794 +JGH P2E P2E P P 0 45.497 8.996 5.846 +JGH O12E O12E O O -1 47.932 12.682 4.841 +JGH O13E O13E O O -1 44.021 12.667 3.621 +JGH O14E O14E O O -1 46.781 10.112 1.629 +JGH O15E O15E O O -1 44.240 6.112 2.516 +JGH O16E O16E O O -1 48.690 6.378 3.986 +JGH O17E O17E O O -1 49.862 8.943 7.175 +JGH O18E O18E O O -1 46.553 11.681 9.340 +JGH O19E O19E O O -1 42.633 11.663 8.139 +JGH O20E O20E O O -1 42.999 5.218 6.544 +JGH O21E O21E O O -1 47.472 5.501 7.938 +JGH O22E O22E O O -1 44.165 8.227 10.126 +JGH O27E O27E O O 0 44.227 9.853 5.643 +JGH O28E O28E O OP -1 46.633 9.887 6.394 +JGH O29E O29E O OP -1 45.923 8.382 4.492 +JGH O30E O30E O OP -1 45.195 7.859 6.850 +JGH O35E O35E O O -2 43.361 8.062 3.175 +JGH O36E O36E O O -2 42.380 7.353 6.331 +JGH O37E O37E O O -2 41.861 10.210 6.607 +JGH O38E O38E O O -2 42.717 10.845 3.792 +JGH O42E O42E O O -2 47.445 10.623 3.824 +JGH O43E O43E O O -2 44.952 10.553 3.037 +JGH O44E O44E O O -2 45.663 12.097 5.011 +JGH O50E O50E O O -2 43.397 11.884 5.839 +JGH O51E O51E O O -2 47.022 11.986 6.980 +JGH O52E O52E O O -2 48.669 10.629 5.900 +JGH O53E O53E O O -2 47.642 8.369 3.076 +JGH O54E O54E O O -2 45.423 8.235 2.350 +JGH O59E O59E O O -2 44.821 11.487 7.764 +JGH O60E O60E O O -2 47.983 10.132 8.142 +JGH O61E O61E O O -2 48.640 8.316 5.269 +JGH O62E O62E O O -2 46.314 6.381 3.593 +JGH O68E O68E O O -2 43.346 9.393 8.253 +JGH O69E O69E O O -2 45.842 9.463 9.040 +JGH O70E O70E O O -2 47.889 7.776 7.701 +JGH O71E O71E O O -2 47.123 6.215 5.729 +JGH O72E O72E O O -2 44.230 6.121 4.819 +JGH O76E O76E O O -2 43.645 6.951 8.130 +JGH O77E O77E O O -2 45.872 7.091 8.829 +JGH O78E O78E O O -2 45.277 5.637 6.953 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JGH O12 O +JGH O13 O +JGH O14 O +JGH O15 O +JGH O16 O +JGH O17 O +JGH O18 O +JGH O19 O +JGH O20 O +JGH O21 O +JGH O22 O +JGH O27 O(PO3) +JGH O28 O(PO3) +JGH O29 O(PO3) +JGH O30 O(PO3) +JGH O35 O +JGH O36 O +JGH O37 O +JGH O38 O +JGH O42 O +JGH O43 O +JGH O44 O +JGH O50 O +JGH O51 O +JGH O52 O +JGH O53 O +JGH O54 O +JGH O59 O +JGH O60 O +JGH O61 O +JGH O62 O +JGH O68 O +JGH O69 O +JGH O70 O +JGH O71 O +JGH O72 O +JGH O76 O +JGH O77 O +JGH O78 O +JGH P2 P(O)4 +JGH P2E P(O)4 +JGH O12E O +JGH O13E O +JGH O14E O +JGH O15E O +JGH O16E O +JGH O17E O +JGH O18E O +JGH O19E O +JGH O20E O +JGH O21E O +JGH O22E O +JGH O27E O(PO3) +JGH O28E O(PO3) +JGH O29E O(PO3) +JGH O30E O(PO3) +JGH O35E O +JGH O36E O +JGH O37E O +JGH O38E O +JGH O42E O +JGH O43E O +JGH O44E O +JGH O50E O +JGH O51E O +JGH O52E O +JGH O53E O +JGH O54E O +JGH O59E O +JGH O60E O +JGH O61E O +JGH O62E O +JGH O68E O +JGH O69E O +JGH O70E O +JGH O71E O +JGH O72E O +JGH O76E O +JGH O77E O +JGH O78E O + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +JGH O12 W12 SINGLE n 1.74 0.03 1.74 0.03 +JGH O13 W13 SINGLE n 1.74 0.03 1.74 0.03 +JGH O14 W14 SINGLE n 1.74 0.03 1.74 0.03 +JGH O15 W15 SINGLE n 1.74 0.03 1.74 0.03 +JGH O16 W16 SINGLE n 1.74 0.03 1.74 0.03 +JGH O17 W17 SINGLE n 1.74 0.03 1.74 0.03 +JGH O18 W18 SINGLE n 1.74 0.03 1.74 0.03 +JGH O19 W19 SINGLE n 1.74 0.03 1.74 0.03 +JGH O20 W20 SINGLE n 1.74 0.03 1.74 0.03 +JGH O21 W21 SINGLE n 1.74 0.03 1.74 0.03 +JGH O22 W22 SINGLE n 1.74 0.03 1.74 0.03 +JGH O27 W13 SINGLE n 1.74 0.03 1.74 0.03 +JGH O27 W19 SINGLE n 1.74 0.03 1.74 0.03 +JGH O28 W12 SINGLE n 1.74 0.03 1.74 0.03 +JGH O28 W17 SINGLE n 1.74 0.03 1.74 0.03 +JGH O28 W18 SINGLE n 1.74 0.03 1.74 0.03 +JGH O29 W14 SINGLE n 1.74 0.03 1.74 0.03 +JGH O29 W15 SINGLE n 1.74 0.03 1.74 0.03 +JGH O29 W16 SINGLE n 1.74 0.03 1.74 0.03 +JGH O30 W20 SINGLE n 1.74 0.03 1.74 0.03 +JGH O30 W21 SINGLE n 1.74 0.03 1.74 0.03 +JGH O30 W22 SINGLE n 1.74 0.03 1.74 0.03 +JGH O35 W15 SINGLE n 1.74 0.03 1.74 0.03 +JGH O36 W20 SINGLE n 1.74 0.03 1.74 0.03 +JGH O37 W19 SINGLE n 1.74 0.03 1.74 0.03 +JGH O38 W13 SINGLE n 1.74 0.03 1.74 0.03 +JGH O42 W12 SINGLE n 1.74 0.03 1.74 0.03 +JGH O42 W14 SINGLE n 1.74 0.03 1.74 0.03 +JGH O43 W13 SINGLE n 1.74 0.03 1.74 0.03 +JGH O43 W14 SINGLE n 1.74 0.03 1.74 0.03 +JGH O44 W12 SINGLE n 1.74 0.03 1.74 0.03 +JGH O44 W13 SINGLE n 1.74 0.03 1.74 0.03 +JGH O50 W13 SINGLE n 1.74 0.03 1.74 0.03 +JGH O50 W19 SINGLE n 1.74 0.03 1.74 0.03 +JGH O51 W12 SINGLE n 1.74 0.03 1.74 0.03 +JGH O51 W18 SINGLE n 1.74 0.03 1.74 0.03 +JGH O52 W12 SINGLE n 1.74 0.03 1.74 0.03 +JGH O52 W17 SINGLE n 1.74 0.03 1.74 0.03 +JGH O53 W14 SINGLE n 1.74 0.03 1.74 0.03 +JGH O53 W16 SINGLE n 1.74 0.03 1.74 0.03 +JGH O54 W14 SINGLE n 1.74 0.03 1.74 0.03 +JGH O54 W15 SINGLE n 1.74 0.03 1.74 0.03 +JGH O59 W18 SINGLE n 1.74 0.03 1.74 0.03 +JGH O59 W19 SINGLE n 1.74 0.03 1.74 0.03 +JGH O60 W17 SINGLE n 1.74 0.03 1.74 0.03 +JGH O60 W18 SINGLE n 1.74 0.03 1.74 0.03 +JGH O61 W16 SINGLE n 1.74 0.03 1.74 0.03 +JGH O61 W17 SINGLE n 1.74 0.03 1.74 0.03 +JGH O62 W15 SINGLE n 1.74 0.03 1.74 0.03 +JGH O62 W16 SINGLE n 1.74 0.03 1.74 0.03 +JGH O68 W19 SINGLE n 1.74 0.03 1.74 0.03 +JGH O68 W22 SINGLE n 1.74 0.03 1.74 0.03 +JGH O69 W18 SINGLE n 1.74 0.03 1.74 0.03 +JGH O69 W22 SINGLE n 1.74 0.03 1.74 0.03 +JGH O70 W17 SINGLE n 1.74 0.03 1.74 0.03 +JGH O70 W21 SINGLE n 1.74 0.03 1.74 0.03 +JGH O71 W16 SINGLE n 1.74 0.03 1.74 0.03 +JGH O71 W21 SINGLE n 1.74 0.03 1.74 0.03 +JGH O72 W15 SINGLE n 1.74 0.03 1.74 0.03 +JGH O72 W20 SINGLE n 1.74 0.03 1.74 0.03 +JGH O76 W20 SINGLE n 1.74 0.03 1.74 0.03 +JGH O76 W22 SINGLE n 1.74 0.03 1.74 0.03 +JGH O77 W21 SINGLE n 1.74 0.03 1.74 0.03 +JGH O77 W22 SINGLE n 1.74 0.03 1.74 0.03 +JGH O78 W20 SINGLE n 1.74 0.03 1.74 0.03 +JGH O78 W21 SINGLE n 1.74 0.03 1.74 0.03 +JGH O12E W12E SINGLE n 1.74 0.03 1.74 0.03 +JGH O13E W13E SINGLE n 1.74 0.03 1.74 0.03 +JGH O14E W14E SINGLE n 1.74 0.03 1.74 0.03 +JGH O15E W15E SINGLE n 1.74 0.03 1.74 0.03 +JGH O16E W16E SINGLE n 1.74 0.03 1.74 0.03 +JGH O17E W17E SINGLE n 1.74 0.03 1.74 0.03 +JGH O18E W18E SINGLE n 1.74 0.03 1.74 0.03 +JGH O19E W19E SINGLE n 1.74 0.03 1.74 0.03 +JGH O20E W20E SINGLE n 1.74 0.03 1.74 0.03 +JGH O21E W21E SINGLE n 1.74 0.03 1.74 0.03 +JGH O22E W22E SINGLE n 1.74 0.03 1.74 0.03 +JGH O27E W13E SINGLE n 1.74 0.03 1.74 0.03 +JGH O27E W19E SINGLE n 1.74 0.03 1.74 0.03 +JGH O28E W12E SINGLE n 1.74 0.03 1.74 0.03 +JGH O28E W17E SINGLE n 1.74 0.03 1.74 0.03 +JGH O28E W18E SINGLE n 1.74 0.03 1.74 0.03 +JGH O29E W14E SINGLE n 1.74 0.03 1.74 0.03 +JGH O29E W15E SINGLE n 1.74 0.03 1.74 0.03 +JGH O29E W16E SINGLE n 1.74 0.03 1.74 0.03 +JGH O30E W20E SINGLE n 1.74 0.03 1.74 0.03 +JGH O30E W21E SINGLE n 1.74 0.03 1.74 0.03 +JGH O30E W22E SINGLE n 1.74 0.03 1.74 0.03 +JGH O35E W15E SINGLE n 1.74 0.03 1.74 0.03 +JGH O36E W20E SINGLE n 1.74 0.03 1.74 0.03 +JGH O37E W19E SINGLE n 1.74 0.03 1.74 0.03 +JGH O38E W13E SINGLE n 1.74 0.03 1.74 0.03 +JGH O42E W12E SINGLE n 1.74 0.03 1.74 0.03 +JGH O42E W14E SINGLE n 1.74 0.03 1.74 0.03 +JGH O43E W13E SINGLE n 1.74 0.03 1.74 0.03 +JGH O43E W14E SINGLE n 1.74 0.03 1.74 0.03 +JGH O44E W12E SINGLE n 1.74 0.03 1.74 0.03 +JGH O44E W13E SINGLE n 1.74 0.03 1.74 0.03 +JGH O50E W13E SINGLE n 1.74 0.03 1.74 0.03 +JGH O50E W19E SINGLE n 1.74 0.03 1.74 0.03 +JGH O51E W12E SINGLE n 1.74 0.03 1.74 0.03 +JGH O51E W18E SINGLE n 1.74 0.03 1.74 0.03 +JGH O52E W12E SINGLE n 1.74 0.03 1.74 0.03 +JGH O52E W17E SINGLE n 1.74 0.03 1.74 0.03 +JGH O53E W14E SINGLE n 1.74 0.03 1.74 0.03 +JGH O53E W16E SINGLE n 1.74 0.03 1.74 0.03 +JGH O54E W14E SINGLE n 1.74 0.03 1.74 0.03 +JGH O54E W15E SINGLE n 1.74 0.03 1.74 0.03 +JGH O59E W18E SINGLE n 1.74 0.03 1.74 0.03 +JGH O59E W19E SINGLE n 1.74 0.03 1.74 0.03 +JGH O60E W17E SINGLE n 1.74 0.03 1.74 0.03 +JGH O60E W18E SINGLE n 1.74 0.03 1.74 0.03 +JGH O61E W16E SINGLE n 1.74 0.03 1.74 0.03 +JGH O61E W17E SINGLE n 1.74 0.03 1.74 0.03 +JGH O62E W15E SINGLE n 1.74 0.03 1.74 0.03 +JGH O62E W16E SINGLE n 1.74 0.03 1.74 0.03 +JGH O68E W19E SINGLE n 1.74 0.03 1.74 0.03 +JGH O68E W22E SINGLE n 1.74 0.03 1.74 0.03 +JGH O69E W18E SINGLE n 1.74 0.03 1.74 0.03 +JGH O69E W22E SINGLE n 1.74 0.03 1.74 0.03 +JGH O70E W17E SINGLE n 1.74 0.03 1.74 0.03 +JGH O70E W21E SINGLE n 1.74 0.03 1.74 0.03 +JGH O71E W16E SINGLE n 1.74 0.03 1.74 0.03 +JGH O71E W21E SINGLE n 1.74 0.03 1.74 0.03 +JGH O72E W15E SINGLE n 1.74 0.03 1.74 0.03 +JGH O72E W20E SINGLE n 1.74 0.03 1.74 0.03 +JGH O76E W20E SINGLE n 1.74 0.03 1.74 0.03 +JGH O76E W22E SINGLE n 1.74 0.03 1.74 0.03 +JGH O77E W21E SINGLE n 1.74 0.03 1.74 0.03 +JGH O77E W22E SINGLE n 1.74 0.03 1.74 0.03 +JGH O78E W20E SINGLE n 1.74 0.03 1.74 0.03 +JGH O78E W21E SINGLE n 1.74 0.03 1.74 0.03 +JGH O35E CE1 SINGLE n 2.47 0.08 2.47 0.08 +JGH CE1 O35 SINGLE n 2.47 0.08 2.47 0.08 +JGH CE1 O36 SINGLE n 2.47 0.08 2.47 0.08 +JGH O36E CE1 SINGLE n 2.47 0.08 2.47 0.08 +JGH CE1 O37 SINGLE n 2.47 0.08 2.47 0.08 +JGH O37E CE1 SINGLE n 2.47 0.08 2.47 0.08 +JGH CE1 O38 SINGLE n 2.47 0.08 2.47 0.08 +JGH O38E CE1 SINGLE n 2.47 0.08 2.47 0.08 +JGH O27 P2 DOUBLE n 1.538 0.0200 1.538 0.0200 +JGH O28 P2 SINGLE n 1.538 0.0200 1.538 0.0200 +JGH O29 P2 SINGLE n 1.538 0.0200 1.538 0.0200 +JGH O30 P2 SINGLE n 1.538 0.0200 1.538 0.0200 +JGH P2E O27E DOUBLE n 1.538 0.0200 1.538 0.0200 +JGH P2E O28E SINGLE n 1.538 0.0200 1.538 0.0200 +JGH P2E O29E SINGLE n 1.538 0.0200 1.538 0.0200 +JGH P2E O30E SINGLE n 1.538 0.0200 1.538 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +JGH W12 O28 P2 109.47 5.0 +JGH W12 O28 W17 109.47 5.0 +JGH W12 O28 W18 109.47 5.0 +JGH W12 O42 W14 109.47 5.0 +JGH W12 O44 W13 109.47 5.0 +JGH W12 O51 W18 109.47 5.0 +JGH W12 O52 W17 109.47 5.0 +JGH W13 O27 P2 109.47 5.0 +JGH W13 O27 W19 109.47 5.0 +JGH W13 O38 CE1 109.47 5.0 +JGH W13 O43 W14 109.47 5.0 +JGH W13 O50 W19 109.47 5.0 +JGH W14 O29 P2 109.47 5.0 +JGH W14 O29 W15 109.47 5.0 +JGH W14 O29 W16 109.47 5.0 +JGH W14 O53 W16 109.47 5.0 +JGH W14 O54 W15 109.47 5.0 +JGH W15 O29 P2 109.47 5.0 +JGH W15 O29 W16 109.47 5.0 +JGH W15 O35 CE1 109.47 5.0 +JGH W15 O62 W16 109.47 5.0 +JGH W15 O72 W20 109.47 5.0 +JGH W16 O29 P2 109.47 5.0 +JGH W16 O61 W17 109.47 5.0 +JGH W16 O71 W21 109.47 5.0 +JGH W17 O28 P2 109.47 5.0 +JGH W17 O28 W18 109.47 5.0 +JGH W17 O60 W18 109.47 5.0 +JGH W17 O70 W21 109.47 5.0 +JGH W18 O28 P2 109.47 5.0 +JGH W18 O59 W19 109.47 5.0 +JGH W18 O69 W22 109.47 5.0 +JGH W19 O27 P2 109.47 5.0 +JGH W19 O37 CE1 109.47 5.0 +JGH W19 O68 W22 109.47 5.0 +JGH W20 O30 P2 109.47 5.0 +JGH W20 O30 W21 109.47 5.0 +JGH W20 O30 W22 109.47 5.0 +JGH W20 O36 CE1 109.47 5.0 +JGH W20 O76 W22 109.47 5.0 +JGH W20 O78 W21 109.47 5.0 +JGH W21 O30 P2 109.47 5.0 +JGH W21 O30 W22 109.47 5.0 +JGH W21 O77 W22 109.47 5.0 +JGH W22 O30 P2 109.47 5.0 +JGH W12E O28E P2E 109.47 5.0 +JGH W12E O28E W17E 109.47 5.0 +JGH W12E O28E W18E 109.47 5.0 +JGH W12E O42E W14E 109.47 5.0 +JGH W12E O44E W13E 109.47 5.0 +JGH W12E O51E W18E 109.47 5.0 +JGH W12E O52E W17E 109.47 5.0 +JGH W13E O27E P2E 109.47 5.0 +JGH W13E O27E W19E 109.47 5.0 +JGH W13E O38E CE1 109.47 5.0 +JGH W13E O43E W14E 109.47 5.0 +JGH W13E O50E W19E 109.47 5.0 +JGH W14E O29E P2E 109.47 5.0 +JGH W14E O29E W15E 109.47 5.0 +JGH W14E O29E W16E 109.47 5.0 +JGH W14E O53E W16E 109.47 5.0 +JGH W14E O54E W15E 109.47 5.0 +JGH W15E O29E P2E 109.47 5.0 +JGH W15E O29E W16E 109.47 5.0 +JGH W15E O35E CE1 109.47 5.0 +JGH W15E O62E W16E 109.47 5.0 +JGH W15E O72E W20E 109.47 5.0 +JGH W16E O29E P2E 109.47 5.0 +JGH W16E O61E W17E 109.47 5.0 +JGH W16E O71E W21E 109.47 5.0 +JGH W17E O28E P2E 109.47 5.0 +JGH W17E O28E W18E 109.47 5.0 +JGH W17E O60E W18E 109.47 5.0 +JGH W17E O70E W21E 109.47 5.0 +JGH W18E O28E P2E 109.47 5.0 +JGH W18E O59E W19E 109.47 5.0 +JGH W18E O69E W22E 109.47 5.0 +JGH W19E O27E P2E 109.47 5.0 +JGH W19E O37E CE1 109.47 5.0 +JGH W19E O68E W22E 109.47 5.0 +JGH W20E O30E P2E 109.47 5.0 +JGH W20E O30E W21E 109.47 5.0 +JGH W20E O30E W22E 109.47 5.0 +JGH W20E O36E CE1 109.47 5.0 +JGH W20E O76E W22E 109.47 5.0 +JGH W20E O78E W21E 109.47 5.0 +JGH W21E O30E P2E 109.47 5.0 +JGH W21E O30E W22E 109.47 5.0 +JGH W21E O77E W22E 109.47 5.0 +JGH W22E O30E P2E 109.47 5.0 +JGH O27 P2 O28 109.433 3.00 +JGH O27 P2 O29 109.433 3.00 +JGH O27 P2 O30 109.433 3.00 +JGH O28 P2 O29 109.433 3.00 +JGH O28 P2 O30 109.433 3.00 +JGH O29 P2 O30 109.433 3.00 +JGH O27E P2E O28E 109.433 3.00 +JGH O27E P2E O29E 109.433 3.00 +JGH O27E P2E O30E 109.433 3.00 +JGH O28E P2E O29E 109.433 3.00 +JGH O28E P2E O30E 109.433 3.00 +JGH O29E P2E O30E 109.433 3.00 +JGH O35E CE1 O35 76.73 6.31 +JGH O35E CE1 O36 140.81 6.0 +JGH O35E CE1 O36E 74.14 5.72 +JGH O35E CE1 O37 140.86 5.94 +JGH O35E CE1 O37E 116.33 12.05 +JGH O35E CE1 O38 76.74 6.3 +JGH O35E CE1 O38E 74.11 5.72 +JGH O35 CE1 O36 74.14 5.72 +JGH O35 CE1 O36E 140.81 6.0 +JGH O35 CE1 O37 116.33 12.05 +JGH O35 CE1 O37E 140.86 5.94 +JGH O35 CE1 O38 74.11 5.72 +JGH O35 CE1 O38E 76.74 6.3 +JGH O36 CE1 O36E 140.81 6.0 +JGH O36 CE1 O37 74.11 5.7 +JGH O36 CE1 O37E 76.72 6.31 +JGH O36 CE1 O38 116.44 12.02 +JGH O36 CE1 O38E 76.67 6.19 +JGH O36E CE1 O37 76.72 6.31 +JGH O36E CE1 O37E 74.11 5.7 +JGH O36E CE1 O38 76.67 6.19 +JGH O36E CE1 O38E 116.44 12.02 +JGH O37 CE1 O37E 76.74 6.3 +JGH O37 CE1 O38 74.13 5.72 +JGH O37 CE1 O38E 140.8 5.99 +JGH O37E CE1 O38 140.8 5.99 +JGH O37E CE1 O38E 74.13 5.72 +JGH O38 CE1 O38E 140.82 6.0 +JGH O12 W12 O28 168.94 8.32 +JGH O12 W12 O42 89.68 7.0 +JGH O12 W12 O44 89.68 7.0 +JGH O12 W12 O51 89.68 7.0 +JGH O12 W12 O52 89.68 7.0 +JGH O28 W12 O42 89.68 7.0 +JGH O28 W12 O44 89.68 7.0 +JGH O28 W12 O51 89.68 7.0 +JGH O28 W12 O52 89.68 7.0 +JGH O42 W12 O44 89.68 7.0 +JGH O42 W12 O51 168.94 8.32 +JGH O42 W12 O52 89.68 7.0 +JGH O44 W12 O51 89.68 7.0 +JGH O44 W12 O52 168.32 7.43 +JGH O51 W12 O52 89.68 7.0 +JGH O12E W12E O28E 168.94 8.32 +JGH O12E W12E O42E 89.68 7.0 +JGH O12E W12E O44E 89.68 7.0 +JGH O12E W12E O51E 89.68 7.0 +JGH O12E W12E O52E 89.68 7.0 +JGH O28E W12E O42E 89.68 7.0 +JGH O28E W12E O44E 89.68 7.0 +JGH O28E W12E O51E 89.68 7.0 +JGH O28E W12E O52E 89.68 7.0 +JGH O42E W12E O44E 89.68 7.0 +JGH O42E W12E O51E 168.94 8.32 +JGH O42E W12E O52E 89.68 7.0 +JGH O44E W12E O51E 89.68 7.0 +JGH O44E W12E O52E 168.32 7.43 +JGH O51E W12E O52E 89.68 7.0 +JGH O13 W13 O27 168.94 8.32 +JGH O13 W13 O38 89.68 7.0 +JGH O13 W13 O43 89.68 7.0 +JGH O13 W13 O44 89.68 7.0 +JGH O13 W13 O50 89.68 7.0 +JGH O27 W13 O38 89.68 7.0 +JGH O27 W13 O43 89.68 7.0 +JGH O27 W13 O44 89.68 7.0 +JGH O27 W13 O50 89.68 7.0 +JGH O38 W13 O43 89.68 7.0 +JGH O38 W13 O44 168.94 8.32 +JGH O38 W13 O50 89.68 7.0 +JGH O43 W13 O44 89.68 7.0 +JGH O43 W13 O50 168.32 7.43 +JGH O44 W13 O50 89.68 7.0 +JGH O13E W13E O27E 168.94 8.32 +JGH O13E W13E O38E 89.68 7.0 +JGH O13E W13E O43E 89.68 7.0 +JGH O13E W13E O44E 89.68 7.0 +JGH O13E W13E O50E 89.68 7.0 +JGH O27E W13E O38E 89.68 7.0 +JGH O27E W13E O43E 89.68 7.0 +JGH O27E W13E O44E 89.68 7.0 +JGH O27E W13E O50E 89.68 7.0 +JGH O38E W13E O43E 89.68 7.0 +JGH O38E W13E O44E 168.94 8.32 +JGH O38E W13E O50E 89.68 7.0 +JGH O43E W13E O44E 89.68 7.0 +JGH O43E W13E O50E 168.32 7.43 +JGH O44E W13E O50E 89.68 7.0 +JGH O14 W14 O29 168.94 8.32 +JGH O14 W14 O42 89.68 7.0 +JGH O14 W14 O43 89.68 7.0 +JGH O14 W14 O53 89.68 7.0 +JGH O14 W14 O54 89.68 7.0 +JGH O29 W14 O42 89.68 7.0 +JGH O29 W14 O43 89.68 7.0 +JGH O29 W14 O53 89.68 7.0 +JGH O29 W14 O54 89.68 7.0 +JGH O42 W14 O43 89.68 7.0 +JGH O42 W14 O53 89.68 7.0 +JGH O42 W14 O54 168.94 8.32 +JGH O43 W14 O53 168.32 7.43 +JGH O43 W14 O54 89.68 7.0 +JGH O53 W14 O54 89.68 7.0 +JGH O14E W14E O29E 168.94 8.32 +JGH O14E W14E O42E 89.68 7.0 +JGH O14E W14E O43E 89.68 7.0 +JGH O14E W14E O53E 89.68 7.0 +JGH O14E W14E O54E 89.68 7.0 +JGH O29E W14E O42E 89.68 7.0 +JGH O29E W14E O43E 89.68 7.0 +JGH O29E W14E O53E 89.68 7.0 +JGH O29E W14E O54E 89.68 7.0 +JGH O42E W14E O43E 89.68 7.0 +JGH O42E W14E O53E 89.68 7.0 +JGH O42E W14E O54E 168.94 8.32 +JGH O43E W14E O53E 168.32 7.43 +JGH O43E W14E O54E 89.68 7.0 +JGH O53E W14E O54E 89.68 7.0 +JGH O15 W15 O29 168.94 8.32 +JGH O15 W15 O35 89.68 7.0 +JGH O15 W15 O54 89.68 7.0 +JGH O15 W15 O62 89.68 7.0 +JGH O15 W15 O72 89.68 7.0 +JGH O29 W15 O35 89.68 7.0 +JGH O29 W15 O54 89.68 7.0 +JGH O29 W15 O62 89.68 7.0 +JGH O29 W15 O72 89.68 7.0 +JGH O35 W15 O54 89.68 7.0 +JGH O35 W15 O62 168.94 8.32 +JGH O35 W15 O72 89.68 7.0 +JGH O54 W15 O62 89.68 7.0 +JGH O54 W15 O72 168.32 7.43 +JGH O62 W15 O72 89.68 7.0 +JGH O15E W15E O29E 168.94 8.32 +JGH O15E W15E O35E 89.68 7.0 +JGH O15E W15E O54E 89.68 7.0 +JGH O15E W15E O62E 89.68 7.0 +JGH O15E W15E O72E 89.68 7.0 +JGH O29E W15E O35E 89.68 7.0 +JGH O29E W15E O54E 89.68 7.0 +JGH O29E W15E O62E 89.68 7.0 +JGH O29E W15E O72E 89.68 7.0 +JGH O35E W15E O54E 89.68 7.0 +JGH O35E W15E O62E 168.94 8.32 +JGH O35E W15E O72E 89.68 7.0 +JGH O54E W15E O62E 89.68 7.0 +JGH O54E W15E O72E 168.32 7.43 +JGH O62E W15E O72E 89.68 7.0 +JGH O16 W16 O29 168.94 8.32 +JGH O16 W16 O53 89.68 7.0 +JGH O16 W16 O61 89.68 7.0 +JGH O16 W16 O62 89.68 7.0 +JGH O16 W16 O71 89.68 7.0 +JGH O29 W16 O53 89.68 7.0 +JGH O29 W16 O61 89.68 7.0 +JGH O29 W16 O62 89.68 7.0 +JGH O29 W16 O71 89.68 7.0 +JGH O53 W16 O61 89.68 7.0 +JGH O53 W16 O62 89.68 7.0 +JGH O53 W16 O71 168.94 8.32 +JGH O61 W16 O62 168.32 7.43 +JGH O61 W16 O71 89.68 7.0 +JGH O62 W16 O71 89.68 7.0 +JGH O16E W16E O29E 168.94 8.32 +JGH O16E W16E O53E 89.68 7.0 +JGH O16E W16E O61E 89.68 7.0 +JGH O16E W16E O62E 89.68 7.0 +JGH O16E W16E O71E 89.68 7.0 +JGH O29E W16E O53E 89.68 7.0 +JGH O29E W16E O61E 89.68 7.0 +JGH O29E W16E O62E 89.68 7.0 +JGH O29E W16E O71E 89.68 7.0 +JGH O53E W16E O61E 89.68 7.0 +JGH O53E W16E O62E 89.68 7.0 +JGH O53E W16E O71E 168.94 8.32 +JGH O61E W16E O62E 168.32 7.43 +JGH O61E W16E O71E 89.68 7.0 +JGH O62E W16E O71E 89.68 7.0 +JGH O17 W17 O28 168.94 8.32 +JGH O17 W17 O52 89.68 7.0 +JGH O17 W17 O60 89.68 7.0 +JGH O17 W17 O61 89.68 7.0 +JGH O17 W17 O70 89.68 7.0 +JGH O28 W17 O52 89.68 7.0 +JGH O28 W17 O60 89.68 7.0 +JGH O28 W17 O61 89.68 7.0 +JGH O28 W17 O70 89.68 7.0 +JGH O52 W17 O60 89.68 7.0 +JGH O52 W17 O61 89.68 7.0 +JGH O52 W17 O70 168.94 8.32 +JGH O60 W17 O61 168.32 7.43 +JGH O60 W17 O70 89.68 7.0 +JGH O61 W17 O70 89.68 7.0 +JGH O17E W17E O28E 168.94 8.32 +JGH O17E W17E O52E 89.68 7.0 +JGH O17E W17E O60E 89.68 7.0 +JGH O17E W17E O61E 89.68 7.0 +JGH O17E W17E O70E 89.68 7.0 +JGH O28E W17E O52E 89.68 7.0 +JGH O28E W17E O60E 89.68 7.0 +JGH O28E W17E O61E 89.68 7.0 +JGH O28E W17E O70E 89.68 7.0 +JGH O52E W17E O60E 89.68 7.0 +JGH O52E W17E O61E 89.68 7.0 +JGH O52E W17E O70E 168.94 8.32 +JGH O60E W17E O61E 168.32 7.43 +JGH O60E W17E O70E 89.68 7.0 +JGH O61E W17E O70E 89.68 7.0 +JGH O18 W18 O28 168.94 8.32 +JGH O18 W18 O51 89.68 7.0 +JGH O18 W18 O59 89.68 7.0 +JGH O18 W18 O60 89.68 7.0 +JGH O18 W18 O69 89.68 7.0 +JGH O28 W18 O51 89.68 7.0 +JGH O28 W18 O59 89.68 7.0 +JGH O28 W18 O60 89.68 7.0 +JGH O28 W18 O69 89.68 7.0 +JGH O51 W18 O59 89.68 7.0 +JGH O51 W18 O60 89.68 7.0 +JGH O51 W18 O69 168.94 8.32 +JGH O59 W18 O60 168.32 7.43 +JGH O59 W18 O69 89.68 7.0 +JGH O60 W18 O69 89.68 7.0 +JGH O18E W18E O28E 168.94 8.32 +JGH O18E W18E O51E 89.68 7.0 +JGH O18E W18E O59E 89.68 7.0 +JGH O18E W18E O60E 89.68 7.0 +JGH O18E W18E O69E 89.68 7.0 +JGH O28E W18E O51E 89.68 7.0 +JGH O28E W18E O59E 89.68 7.0 +JGH O28E W18E O60E 89.68 7.0 +JGH O28E W18E O69E 89.68 7.0 +JGH O51E W18E O59E 89.68 7.0 +JGH O51E W18E O60E 89.68 7.0 +JGH O51E W18E O69E 168.94 8.32 +JGH O59E W18E O60E 168.32 7.43 +JGH O59E W18E O69E 89.68 7.0 +JGH O60E W18E O69E 89.68 7.0 +JGH O19 W19 O27 168.94 8.32 +JGH O19 W19 O37 89.68 7.0 +JGH O19 W19 O50 89.68 7.0 +JGH O19 W19 O59 89.68 7.0 +JGH O19 W19 O68 89.68 7.0 +JGH O27 W19 O37 89.68 7.0 +JGH O27 W19 O50 89.68 7.0 +JGH O27 W19 O59 89.68 7.0 +JGH O27 W19 O68 89.68 7.0 +JGH O37 W19 O50 89.68 7.0 +JGH O37 W19 O59 168.94 8.32 +JGH O37 W19 O68 89.68 7.0 +JGH O50 W19 O59 89.68 7.0 +JGH O50 W19 O68 168.32 7.43 +JGH O59 W19 O68 89.68 7.0 +JGH O19E W19E O27E 168.94 8.32 +JGH O19E W19E O37E 89.68 7.0 +JGH O19E W19E O50E 89.68 7.0 +JGH O19E W19E O59E 89.68 7.0 +JGH O19E W19E O68E 89.68 7.0 +JGH O27E W19E O37E 89.68 7.0 +JGH O27E W19E O50E 89.68 7.0 +JGH O27E W19E O59E 89.68 7.0 +JGH O27E W19E O68E 89.68 7.0 +JGH O37E W19E O50E 89.68 7.0 +JGH O37E W19E O59E 168.94 8.32 +JGH O37E W19E O68E 89.68 7.0 +JGH O50E W19E O59E 89.68 7.0 +JGH O50E W19E O68E 168.32 7.43 +JGH O59E W19E O68E 89.68 7.0 +JGH O20 W20 O30 168.94 8.32 +JGH O20 W20 O36 89.68 7.0 +JGH O20 W20 O72 89.68 7.0 +JGH O20 W20 O76 89.68 7.0 +JGH O20 W20 O78 89.68 7.0 +JGH O30 W20 O36 89.68 7.0 +JGH O30 W20 O72 89.68 7.0 +JGH O30 W20 O76 89.68 7.0 +JGH O30 W20 O78 89.68 7.0 +JGH O36 W20 O72 89.68 7.0 +JGH O36 W20 O76 89.68 7.0 +JGH O36 W20 O78 168.94 8.32 +JGH O72 W20 O76 168.32 7.43 +JGH O72 W20 O78 89.68 7.0 +JGH O76 W20 O78 89.68 7.0 +JGH O20E W20E O30E 168.94 8.32 +JGH O20E W20E O36E 89.68 7.0 +JGH O20E W20E O72E 89.68 7.0 +JGH O20E W20E O76E 89.68 7.0 +JGH O20E W20E O78E 89.68 7.0 +JGH O30E W20E O36E 89.68 7.0 +JGH O30E W20E O72E 89.68 7.0 +JGH O30E W20E O76E 89.68 7.0 +JGH O30E W20E O78E 89.68 7.0 +JGH O36E W20E O72E 89.68 7.0 +JGH O36E W20E O76E 89.68 7.0 +JGH O36E W20E O78E 168.94 8.32 +JGH O72E W20E O76E 168.32 7.43 +JGH O72E W20E O78E 89.68 7.0 +JGH O76E W20E O78E 89.68 7.0 +JGH O21 W21 O30 168.94 8.32 +JGH O21 W21 O70 89.68 7.0 +JGH O21 W21 O71 89.68 7.0 +JGH O21 W21 O77 89.68 7.0 +JGH O21 W21 O78 89.68 7.0 +JGH O30 W21 O70 89.68 7.0 +JGH O30 W21 O71 89.68 7.0 +JGH O30 W21 O77 89.68 7.0 +JGH O30 W21 O78 89.68 7.0 +JGH O70 W21 O71 89.68 7.0 +JGH O70 W21 O77 89.68 7.0 +JGH O70 W21 O78 168.94 8.32 +JGH O71 W21 O77 168.32 7.43 +JGH O71 W21 O78 89.68 7.0 +JGH O77 W21 O78 89.68 7.0 +JGH O21E W21E O30E 168.94 8.32 +JGH O21E W21E O70E 89.68 7.0 +JGH O21E W21E O71E 89.68 7.0 +JGH O21E W21E O77E 89.68 7.0 +JGH O21E W21E O78E 89.68 7.0 +JGH O30E W21E O70E 89.68 7.0 +JGH O30E W21E O71E 89.68 7.0 +JGH O30E W21E O77E 89.68 7.0 +JGH O30E W21E O78E 89.68 7.0 +JGH O70E W21E O71E 89.68 7.0 +JGH O70E W21E O77E 89.68 7.0 +JGH O70E W21E O78E 168.94 8.32 +JGH O71E W21E O77E 168.32 7.43 +JGH O71E W21E O78E 89.68 7.0 +JGH O77E W21E O78E 89.68 7.0 +JGH O22 W22 O30 168.94 8.32 +JGH O22 W22 O68 89.68 7.0 +JGH O22 W22 O69 89.68 7.0 +JGH O22 W22 O76 89.68 7.0 +JGH O22 W22 O77 89.68 7.0 +JGH O30 W22 O68 89.68 7.0 +JGH O30 W22 O69 89.68 7.0 +JGH O30 W22 O76 89.68 7.0 +JGH O30 W22 O77 89.68 7.0 +JGH O68 W22 O69 89.68 7.0 +JGH O68 W22 O76 89.68 7.0 +JGH O68 W22 O77 168.94 8.32 +JGH O69 W22 O76 168.32 7.43 +JGH O69 W22 O77 89.68 7.0 +JGH O76 W22 O77 89.68 7.0 +JGH O22E W22E O30E 168.94 8.32 +JGH O22E W22E O68E 89.68 7.0 +JGH O22E W22E O69E 89.68 7.0 +JGH O22E W22E O76E 89.68 7.0 +JGH O22E W22E O77E 89.68 7.0 +JGH O30E W22E O68E 89.68 7.0 +JGH O30E W22E O69E 89.68 7.0 +JGH O30E W22E O76E 89.68 7.0 +JGH O30E W22E O77E 89.68 7.0 +JGH O68E W22E O69E 89.68 7.0 +JGH O68E W22E O76E 89.68 7.0 +JGH O68E W22E O77E 168.94 8.32 +JGH O69E W22E O76E 168.32 7.43 +JGH O69E W22E O77E 89.68 7.0 +JGH O76E W22E O77E 89.68 7.0 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +JGH chir_1 P2 O28 O29 O30 both +JGH chir_2 P2E O28E O29E O30E both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JGH acedrg 311 'dictionary generator' +JGH 'acedrg_database' 12 'data source' +JGH rdkit 2019.09.1 'Chemoinformatics tool' +JGH servalcat 0.4.93 'optimization tool' +JGH metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/JI6.cif b/j/JI6.cif new file mode 100644 index 000000000..75e270296 --- /dev/null +++ b/j/JI6.cif @@ -0,0 +1,270 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +JI6 JI6 . NON-POLYMER 27 16 . + +data_comp_JI6 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +JI6 CU CU CU CU 2.00 -9.409 8.514 17.088 +JI6 C1 C1 C C 0 -7.714 7.577 15.204 +JI6 C2 C2 C CR6 0 -10.475 7.407 19.404 +JI6 C3 C3 C CR16 0 -11.100 7.693 20.645 +JI6 C4 C4 C CR16 0 -10.828 6.951 21.777 +JI6 O4 O4 O OH1 0 -10.526 6.231 14.770 +JI6 C5 C5 C CR16 0 -9.944 5.905 21.724 +JI6 C6 C6 C CR16 0 -9.322 5.591 20.533 +JI6 C11 C11 C CH3 0 -9.467 4.124 15.018 +JI6 C10 C10 C CH1 0 -9.246 5.599 14.772 +JI6 C7 C7 C CR6 0 -9.574 6.318 19.353 +JI6 C8 C8 C C1 0 -8.875 5.940 18.126 +JI6 C9 C9 C CH1 0 -8.295 6.274 15.777 +JI6 N1 N1 N N 1 -8.945 6.628 17.045 +JI6 O1 O1 O O 0 -6.670 7.479 14.519 +JI6 O2 O2 O OC -1 -8.315 8.649 15.459 +JI6 O3 O3 O OC -1 -10.776 8.113 18.404 +JI6 H1 H1 H H 0 -11.709 8.409 20.693 +JI6 H2 H2 H H 0 -11.255 7.167 22.591 +JI6 H3 H3 H H 0 -10.486 7.034 14.445 +JI6 H4 H4 H H 0 -9.760 5.400 22.499 +JI6 H5 H5 H H 0 -8.715 4.871 20.504 +JI6 H6 H6 H H 0 -8.615 3.655 15.000 +JI6 H7 H7 H H 0 -10.046 3.764 14.325 +JI6 H8 H8 H H 0 -9.888 3.996 15.886 +JI6 H9 H9 H H 0 -8.848 5.690 13.872 +JI6 H10 H10 H H 0 -8.349 5.148 18.138 +JI6 H11 H11 H H 0 -7.534 5.658 15.962 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JI6 C1 C(CCHN)(O)2 +JI6 C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|C<3>,2|H<1>} +JI6 C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +JI6 C4 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<1>} +JI6 O4 O(CCCH)(H) +JI6 C5 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +JI6 C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<1>} +JI6 C11 C(CCHO)(H)3 +JI6 C10 C(CCHN)(CH3)(OH)(H) +JI6 C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHN){1|C<3>,2|H<1>} +JI6 C8 C(C[6a]C[6a]2)(NC)(H) +JI6 C9 C(CCHO)(COO)(NC)(H) +JI6 N1 N(CC[6a]H)(CCCH) +JI6 O1 O(CCO) +JI6 O2 O(CCO) +JI6 O3 O(C[6a]C[6a]2) +JI6 H1 H(C[6a]C[6a]2) +JI6 H2 H(C[6a]C[6a]2) +JI6 H3 H(OC) +JI6 H4 H(C[6a]C[6a]2) +JI6 H5 H(C[6a]C[6a]2) +JI6 H6 H(CCHH) +JI6 H7 H(CCHH) +JI6 H8 H(CCHH) +JI6 H9 H(CCCO) +JI6 H10 H(CC[6a]N) +JI6 H11 H(CCCN) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +JI6 O2 CU SINGLE n 1.96 0.05 1.96 0.05 +JI6 N1 CU SINGLE n 1.96 0.03 1.96 0.03 +JI6 CU O3 SINGLE n 1.96 0.05 1.96 0.05 +JI6 C1 O1 DOUBLE n 1.252 0.0173 1.252 0.0173 +JI6 O4 C10 SINGLE n 1.426 0.0100 1.426 0.0100 +JI6 C11 C10 SINGLE n 1.508 0.0116 1.508 0.0116 +JI6 C10 C9 SINGLE n 1.531 0.0100 1.531 0.0100 +JI6 C1 O2 SINGLE n 1.252 0.0173 1.252 0.0173 +JI6 C1 C9 SINGLE n 1.536 0.0100 1.536 0.0100 +JI6 C9 N1 SINGLE n 1.464 0.0100 1.464 0.0100 +JI6 C8 N1 DOUBLE n 1.269 0.0172 1.269 0.0172 +JI6 C7 C8 SINGLE n 1.455 0.0138 1.455 0.0138 +JI6 C2 O3 SINGLE n 1.259 0.0200 1.259 0.0200 +JI6 C2 C7 DOUBLE y 1.406 0.0129 1.406 0.0129 +JI6 C6 C7 SINGLE y 1.407 0.0112 1.407 0.0112 +JI6 C2 C3 SINGLE y 1.413 0.0200 1.413 0.0200 +JI6 C5 C6 DOUBLE y 1.382 0.0111 1.382 0.0111 +JI6 C3 C4 DOUBLE y 1.382 0.0125 1.382 0.0125 +JI6 C4 C5 SINGLE y 1.376 0.0151 1.376 0.0151 +JI6 C3 H1 SINGLE n 1.085 0.0150 0.941 0.0175 +JI6 C4 H2 SINGLE n 1.085 0.0150 0.944 0.0172 +JI6 O4 H3 SINGLE n 0.972 0.0180 0.864 0.0200 +JI6 C5 H4 SINGLE n 1.085 0.0150 0.943 0.0175 +JI6 C6 H5 SINGLE n 1.085 0.0150 0.942 0.0169 +JI6 C11 H6 SINGLE n 1.092 0.0100 0.972 0.0156 +JI6 C11 H7 SINGLE n 1.092 0.0100 0.972 0.0156 +JI6 C11 H8 SINGLE n 1.092 0.0100 0.972 0.0156 +JI6 C10 H9 SINGLE n 1.092 0.0100 0.988 0.0200 +JI6 C8 H10 SINGLE n 1.085 0.0150 0.947 0.0182 +JI6 C9 H11 SINGLE n 1.092 0.0100 0.994 0.0129 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +JI6 CU O2 C1 109.47 5.0 +JI6 CU N1 C9 121.5555 5.0 +JI6 CU N1 C8 121.5555 5.0 +JI6 CU O3 C2 109.47 5.0 +JI6 O1 C1 O2 125.408 1.50 +JI6 O1 C1 C9 117.296 2.91 +JI6 O2 C1 C9 117.296 2.91 +JI6 O3 C2 C7 121.741 2.77 +JI6 O3 C2 C3 121.312 2.94 +JI6 C7 C2 C3 116.947 1.50 +JI6 C2 C3 C4 121.008 1.50 +JI6 C2 C3 H1 119.081 1.50 +JI6 C4 C3 H1 119.911 1.50 +JI6 C3 C4 C5 120.755 1.50 +JI6 C3 C4 H2 119.428 1.50 +JI6 C5 C4 H2 119.818 1.50 +JI6 C10 O4 H3 109.544 3.00 +JI6 C6 C5 C4 120.298 1.50 +JI6 C6 C5 H4 119.796 1.50 +JI6 C4 C5 H4 119.906 1.50 +JI6 C7 C6 C5 121.425 1.50 +JI6 C7 C6 H5 119.072 1.50 +JI6 C5 C6 H5 119.503 1.50 +JI6 C10 C11 H6 109.532 1.50 +JI6 C10 C11 H7 109.532 1.50 +JI6 C10 C11 H8 109.532 1.50 +JI6 H6 C11 H7 109.425 1.50 +JI6 H6 C11 H8 109.425 1.50 +JI6 H7 C11 H8 109.425 1.50 +JI6 O4 C10 C11 109.974 3.00 +JI6 O4 C10 C9 109.540 2.27 +JI6 O4 C10 H9 109.323 1.86 +JI6 C11 C10 C9 113.172 1.50 +JI6 C11 C10 H9 109.170 2.61 +JI6 C9 C10 H9 108.297 1.96 +JI6 C8 C7 C2 120.079 3.00 +JI6 C8 C7 C6 120.361 1.50 +JI6 C2 C7 C6 119.568 2.74 +JI6 N1 C8 C7 121.931 1.50 +JI6 N1 C8 H10 119.211 1.50 +JI6 C7 C8 H10 118.858 1.88 +JI6 C10 C9 C1 111.355 1.50 +JI6 C10 C9 N1 109.146 3.00 +JI6 C10 C9 H11 108.552 1.50 +JI6 C1 C9 N1 110.245 3.00 +JI6 C1 C9 H11 108.587 1.64 +JI6 N1 C9 H11 108.713 1.50 +JI6 C9 N1 C8 116.889 3.00 +JI6 O2 CU O3 170.98 7.37 +JI6 O2 CU N1 89.84 4.77 +JI6 O3 CU N1 89.84 4.77 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +JI6 sp2_sp3_1 O1 C1 C9 C10 0.000 20.0 6 +JI6 sp2_sp2_1 C7 C8 N1 C9 180.000 5.0 2 +JI6 sp2_sp3_2 C8 N1 C9 C10 0.000 20.0 6 +JI6 const_0 O3 C2 C3 C4 180.000 0.0 1 +JI6 const_1 O3 C2 C7 C8 0.000 0.0 1 +JI6 const_2 C2 C3 C4 C5 0.000 0.0 1 +JI6 const_3 C3 C4 C5 C6 0.000 0.0 1 +JI6 sp3_sp3_1 C11 C10 O4 H3 180.000 10.0 3 +JI6 const_4 C4 C5 C6 C7 0.000 0.0 1 +JI6 const_5 C5 C6 C7 C8 180.000 0.0 1 +JI6 sp3_sp3_2 O4 C10 C11 H6 180.000 10.0 3 +JI6 sp3_sp3_3 O4 C10 C9 C1 180.000 10.0 3 +JI6 sp2_sp2_2 C2 C7 C8 N1 180.000 5.0 2 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +JI6 chir_1 C10 O4 C9 C11 negative +JI6 chir_2 C9 N1 C1 C10 positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +JI6 plan-4 CU 0.060 +JI6 plan-4 N1 0.060 +JI6 plan-4 C9 0.060 +JI6 plan-4 C8 0.060 +JI6 plan-1 C2 0.020 +JI6 plan-1 C3 0.020 +JI6 plan-1 C4 0.020 +JI6 plan-1 C5 0.020 +JI6 plan-1 C6 0.020 +JI6 plan-1 C7 0.020 +JI6 plan-1 C8 0.020 +JI6 plan-1 H1 0.020 +JI6 plan-1 H2 0.020 +JI6 plan-1 H4 0.020 +JI6 plan-1 H5 0.020 +JI6 plan-1 O3 0.020 +JI6 plan-2 C1 0.020 +JI6 plan-2 C9 0.020 +JI6 plan-2 O1 0.020 +JI6 plan-2 O2 0.020 +JI6 plan-3 C7 0.020 +JI6 plan-3 C8 0.020 +JI6 plan-3 H10 0.020 +JI6 plan-3 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JI6 ring-1 C2 YES +JI6 ring-1 C3 YES +JI6 ring-1 C4 YES +JI6 ring-1 C5 YES +JI6 ring-1 C6 YES +JI6 ring-1 C7 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JI6 acedrg 311 'dictionary generator' +JI6 'acedrg_database' 12 'data source' +JI6 rdkit 2019.09.1 'Chemoinformatics tool' +JI6 servalcat 0.4.93 'optimization tool' +JI6 metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/JM1.cif b/j/JM1.cif index 7aa6c3630..bbd289158 100644 --- a/j/JM1.cif +++ b/j/JM1.cif @@ -7,61 +7,62 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JM1 JM1 'FLOURINATED PYRIDOCARBAZOLE CYCLOPEN' NON-POLYMER 43 31 . +JM1 JM1 "FLUORINATED PYRIDOCARBAZOLE CYCLOPENTADIENYL RU(CO) COMPLEX" NON-POLYMER 42 30 . data_comp_JM1 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JM1 O10 O O 1.000 -19.298 -33.949 -4.778 -JM1 C11 C CSP 0.000 -20.331 -33.659 -4.659 -JM1 RU12 RU RU 0.000 -22.271 -33.329 -4.391 -JM1 C13 C CH1 0.000 -22.576 -31.361 -5.106 -JM1 H13 H H 0.000 -22.080 -30.455 -4.730 -JM1 C14 C CH1 0.000 -22.131 -32.158 -6.162 -JM1 H14 H H 0.000 -21.215 -31.991 -6.746 -JM1 C15 C CH1 0.000 -23.054 -33.159 -6.387 -JM1 H15 H H 0.000 -23.008 -33.925 -7.174 -JM1 C16 C CH1 0.000 -24.097 -32.968 -5.472 -JM1 H16 H H 0.000 -25.006 -33.582 -5.407 -JM1 C17 C CH1 0.000 -23.816 -31.855 -4.680 -JM1 H17 H H 0.000 -24.463 -31.422 -3.904 -JM1 N22 N NR5 0.000 -22.141 -33.096 -2.338 -JM1 C23 C CR56 0.000 -21.895 -32.153 -1.294 -JM1 C28 C CR16 0.000 -21.468 -30.838 -1.419 -JM1 H28 H H 0.000 -21.302 -30.384 -2.388 -JM1 C27 C CR16 0.000 -21.265 -30.137 -0.246 -JM1 H27 H H 0.000 -20.987 -29.093 -0.324 -JM1 C26 C CR16 0.000 -21.394 -30.682 1.031 -JM1 H26 H H 0.000 -21.157 -30.092 1.908 -JM1 C25 C CR16 0.000 -21.835 -32.005 1.160 -JM1 H25 H H 0.000 -21.984 -32.448 2.137 -JM1 C24 C CR56 0.000 -22.081 -32.748 -0.018 -JM1 C30 C CR56 0.000 -22.484 -34.078 -0.251 -JM1 C3 C CR56 0.000 -22.876 -35.253 0.449 -JM1 C5 C CR5 0.000 -23.101 -35.583 1.796 -JM1 O6 O O 0.000 -22.952 -34.842 2.706 -JM1 N7 N NR15 0.000 -23.493 -36.891 1.978 -JM1 HN7 H H 0.000 -23.689 -37.380 2.875 -JM1 C8 C CR5 0.000 -23.567 -37.404 0.702 -JM1 O9 O O 0.000 -24.016 -38.526 0.454 -JM1 C4 C CR56 0.000 -23.224 -36.419 -0.247 -JM1 C31 C CR56 0.000 -22.534 -34.203 -1.635 -JM1 C12 C CR66 0.000 -22.860 -35.332 -2.347 -JM1 C29 C CR66 0.000 -23.219 -36.478 -1.658 -JM1 C21 C CR16 0.000 -23.573 -37.581 -2.418 -JM1 H21 H H 0.000 -23.887 -38.513 -1.965 -JM1 N18 N NR6 0.000 -22.794 -35.193 -3.729 -JM1 C19 C CR16 0.000 -23.120 -36.270 -4.470 -JM1 H19 H H 0.000 -23.085 -36.235 -5.552 -JM1 C20 C CR6 0.000 -23.500 -37.419 -3.808 -JM1 F29 F F 0.000 -23.885 -38.540 -4.637 +JM1 RU12 RU12 RU RU 4.00 -22.203 -33.211 -4.472 +JM1 F29 F29 F F 0 -23.901 -38.659 -4.543 +JM1 C20 C20 C CR6 0 -23.571 -37.591 -3.791 +JM1 C21 C21 C CR16 0 -23.609 -37.644 -2.436 +JM1 C29 C29 C CR66 0 -23.256 -36.506 -1.686 +JM1 C4 C4 C CR56 0 -23.256 -36.435 -0.255 +JM1 C8 C8 C CR5 0 -23.595 -37.440 0.787 +JM1 O9 O9 O O 0 -23.963 -38.594 0.649 +JM1 N7 N7 N NR15 0 -23.416 -36.821 2.013 +JM1 C5 C5 C CR5 0 -22.994 -35.512 1.870 +JM1 O6 O6 O O 0 -22.769 -34.763 2.806 +JM1 C19 C19 C CR16 0 -23.180 -36.405 -4.425 +JM1 N18 N18 N NRD6 1 -22.843 -35.318 -3.752 +JM1 C11 C11 C C -2 -20.318 -33.746 -4.541 +JM1 O10 O10 O O 0 -19.145 -34.079 -4.584 +JM1 C17 C17 C CR15 0 -23.760 -31.664 -4.759 +JM1 C16 C16 C CR15 0 -24.107 -32.799 -5.524 +JM1 C15 C15 C CR15 0 -23.077 -33.027 -6.464 +JM1 C14 C14 C CR15 0 -22.093 -32.026 -6.282 +JM1 C13 C13 C CR15 -1 -22.514 -31.185 -5.224 +JM1 N22 N22 N NRD5 -1 -22.129 -33.019 -2.290 +JM1 C31 C31 C CR56 0 -22.512 -34.186 -1.689 +JM1 C12 C12 C CR66 0 -22.877 -35.358 -2.393 +JM1 C30 C30 C CR56 0 -22.508 -34.105 -0.315 +JM1 C3 C3 C CR56 0 -22.885 -35.245 0.410 +JM1 C24 C24 C CR56 0 -22.081 -32.757 -0.010 +JM1 C23 C23 C CR56 0 -21.855 -32.113 -1.253 +JM1 C28 C28 C CR16 0 -21.430 -30.789 -1.320 +JM1 C27 C27 C CR16 0 -21.231 -30.110 -0.132 +JM1 C26 C26 C CR16 0 -21.449 -30.731 1.114 +JM1 C25 C25 C CR16 0 -21.873 -32.049 1.183 +JM1 H21 H21 H H 0 -23.867 -38.425 -2.001 +JM1 HN7 HN7 H H 0 -23.557 -37.219 2.787 +JM1 H19 H19 H H 0 -23.156 -36.376 -5.367 +JM1 H17 H17 H H 0 -24.269 -31.292 -4.061 +JM1 H16 H16 H H 0 -24.887 -33.315 -5.423 +JM1 H15 H15 H H 0 -23.052 -33.719 -7.102 +JM1 H14 H14 H H 0 -21.295 -31.939 -6.774 +JM1 H13 H13 H H 0 -22.049 -30.438 -4.892 +JM1 H28 H28 H H 0 -21.283 -30.374 -2.145 +JM1 H27 H27 H H 0 -20.943 -29.216 -0.157 +JM1 H26 H26 H H 0 -21.305 -30.243 1.908 +JM1 H25 H25 H H 0 -22.016 -32.456 2.011 loop_ _chem_comp_tree.comp_id @@ -69,123 +70,171 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -JM1 O10 n/a C11 START -JM1 C11 O10 RU12 . -JM1 RU12 C11 N22 . -JM1 C13 RU12 C17 . -JM1 H13 C13 . . -JM1 C14 C13 C15 . -JM1 H14 C14 . . -JM1 C15 C14 C16 . -JM1 H15 C15 . . -JM1 C16 C15 H16 . -JM1 H16 C16 . . -JM1 C17 C13 H17 . -JM1 H17 C17 . . -JM1 N22 RU12 C23 . -JM1 C23 N22 C28 . -JM1 C28 C23 C27 . -JM1 H28 C28 . . -JM1 C27 C28 C26 . -JM1 H27 C27 . . -JM1 C26 C27 C25 . -JM1 H26 C26 . . -JM1 C25 C26 C24 . -JM1 H25 C25 . . -JM1 C24 C25 C30 . -JM1 C30 C24 C31 . -JM1 C3 C30 C4 . -JM1 C5 C3 N7 . -JM1 O6 C5 . . -JM1 N7 C5 C8 . -JM1 HN7 N7 . . -JM1 C8 N7 O9 . -JM1 O9 C8 . . -JM1 C4 C3 . . -JM1 C31 C30 C12 . -JM1 C12 C31 N18 . -JM1 C29 C12 C21 . -JM1 C21 C29 H21 . -JM1 H21 C21 . . -JM1 N18 C12 C19 . -JM1 C19 N18 C20 . -JM1 H19 C19 . . -JM1 C20 C19 F29 . -JM1 F29 C20 . END -JM1 C20 C21 . ADD -JM1 C29 C4 . ADD -JM1 C4 C8 . ADD -JM1 N18 RU12 . ADD -JM1 RU12 C17 . ADD -JM1 RU12 C16 . ADD -JM1 RU12 C15 . ADD -JM1 RU12 C14 . ADD -JM1 C17 C16 . ADD -JM1 N22 C31 . ADD -JM1 C24 C23 . ADD +JM1 O10 n/a C11 START +JM1 C11 O10 RU12 . +JM1 RU12 C11 N22 . +JM1 C13 RU12 C17 . +JM1 H13 C13 . . +JM1 C14 C13 C15 . +JM1 H14 C14 . . +JM1 C15 C14 C16 . +JM1 H15 C15 . . +JM1 C16 C15 H16 . +JM1 H16 C16 . . +JM1 C17 C13 H17 . +JM1 H17 C17 . . +JM1 N22 RU12 C23 . +JM1 C23 N22 C28 . +JM1 C28 C23 C27 . +JM1 H28 C28 . . +JM1 C27 C28 C26 . +JM1 H27 C27 . . +JM1 C26 C27 C25 . +JM1 H26 C26 . . +JM1 C25 C26 C24 . +JM1 H25 C25 . . +JM1 C24 C25 C30 . +JM1 C30 C24 C31 . +JM1 C3 C30 C4 . +JM1 C5 C3 N7 . +JM1 O6 C5 . . +JM1 N7 C5 C8 . +JM1 HN7 N7 . . +JM1 C8 N7 O9 . +JM1 O9 C8 . . +JM1 C4 C3 . . +JM1 C31 C30 C12 . +JM1 C12 C31 N18 . +JM1 C29 C12 C21 . +JM1 C21 C29 H21 . +JM1 H21 C21 . . +JM1 N18 C12 C19 . +JM1 C19 N18 C20 . +JM1 H19 C19 . . +JM1 C20 C19 F29 . +JM1 F29 C20 . END +JM1 C20 C21 . ADD +JM1 C29 C4 . ADD +JM1 C4 C8 . ADD +JM1 N18 RU12 . ADD +JM1 RU12 C17 . ADD +JM1 RU12 C16 . ADD +JM1 RU12 C15 . ADD +JM1 RU12 C14 . ADD +JM1 C17 C16 . ADD +JM1 N22 C31 . ADD +JM1 C24 C23 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JM1 F29 F(C[6a]C[6a]2) +JM1 C20 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(F){2|C<3>} +JM1 C21 C[6a](C[6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]F)(H){1|H<1>,1|N<2>,3|C<3>} +JM1 C29 C[6a,6a](C[6a,6a]C[5a,6a]N[6a])(C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H){1|F<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>} +JM1 C4 C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5a,6a]C[5])(C[5]N[5]O){1|N<2>,1|O<1>,2|H<1>,3|C<3>} +JM1 C8 C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +JM1 O9 O(C[5]C[5,6a]N[5]) +JM1 N7 N[5](C[5]C[5,6a]O)2(H){2|C<3>} +JM1 C5 C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +JM1 O6 O(C[5]C[5,6a]N[5]) +JM1 C19 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]F)(H){1|H<1>,2|C<3>} +JM1 N18 N[6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H){1|F<1>,1|N<2>,3|C<3>} +JM1 C11 C(O) +JM1 O10 O(C) +JM1 C17 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +JM1 C16 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +JM1 C15 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +JM1 C14 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +JM1 C13 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +JM1 N22 N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<2>,4|C<3>} +JM1 C31 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[6a,6a]C[6a,6a]N[6a])(N[5a]C[5a,6a]){6|C<3>} +JM1 C12 C[6a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[5,6a]C[6a])(N[6a]C[6a]){2|H<1>,5|C<3>} +JM1 C30 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]N[5a])(C[5,6a]C[5,6a]C[5]){1|H<1>,1|N<2>,1|N<3>,1|O<1>,4|C<3>} +JM1 C3 C[5,6a](C[5,6a]C[6a,6a]C[5])(C[5a,6a]C[5a,6a]2)(C[5]N[5]O){1|H<1>,1|N<2>,1|O<1>,4|C<3>} +JM1 C24 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){2|H<1>,4|C<3>} +JM1 C23 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +JM1 C28 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +JM1 C27 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +JM1 C26 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +JM1 C25 C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +JM1 H21 H(C[6a]C[6a,6a]C[6a]) +JM1 HN7 H(N[5]C[5]2) +JM1 H19 H(C[6a]C[6a]N[6a]) +JM1 H17 H(C[5a]C[5a]2) +JM1 H16 H(C[5a]C[5a]2) +JM1 H15 H(C[5a]C[5a]2) +JM1 H14 H(C[5a]C[5a]2) +JM1 H13 H(C[5a]C[5a]2) +JM1 H28 H(C[6a]C[5a,6a]C[6a]) +JM1 H27 H(C[6a]C[6a]2) +JM1 H26 H(C[6a]C[6a]2) +JM1 H25 H(C[6a]C[5a,6a]C[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JM1 F29 C20 single 1.345 0.020 1.345 0.020 -JM1 C20 C19 double 1.390 0.020 1.390 0.020 -JM1 C20 C21 single 1.390 0.020 1.390 0.020 -JM1 C21 C29 double 1.390 0.020 1.390 0.020 -JM1 H21 C21 single 1.082 0.013 0.975 0.010 -JM1 C29 C12 single 1.490 0.020 1.490 0.020 -JM1 C29 C4 single 1.390 0.020 1.390 0.020 -JM1 C4 C3 double 1.490 0.020 1.490 0.020 -JM1 C4 C8 single 1.490 0.020 1.490 0.020 -JM1 O9 C8 double 1.285 0.020 1.285 0.020 -JM1 C8 N7 single 1.340 0.020 1.340 0.020 -JM1 N7 C5 single 1.340 0.020 1.340 0.020 -JM1 HN7 N7 single 1.016 0.010 0.899 0.007 -JM1 C5 C3 single 1.490 0.020 1.490 0.020 -JM1 O6 C5 double 1.285 0.020 1.285 0.020 -JM1 C19 N18 single 1.337 0.020 1.337 0.020 -JM1 H19 C19 single 1.082 0.013 0.975 0.010 -JM1 N18 RU12 single 2.046 0.020 2.046 0.020 -JM1 N18 C12 double 1.337 0.020 1.337 0.020 -JM1 RU12 C15 single 2.151 0.020 2.151 0.020 -JM1 RU12 C14 single 2.128 0.020 2.128 0.020 -JM1 RU12 C16 single 2.152 0.020 2.152 0.020 -JM1 C13 RU12 single 2.116 0.020 2.116 0.020 -JM1 RU12 C17 single 2.155 0.020 2.155 0.020 -JM1 RU12 C11 single 1.986 0.020 1.986 0.020 -JM1 N22 RU12 single 2.070 0.020 2.070 0.020 -JM1 C11 O10 triple 1.130 0.020 1.130 0.020 -JM1 C17 C16 single 1.524 0.020 1.524 0.020 -JM1 C17 C13 single 1.524 0.020 1.524 0.020 -JM1 H17 C17 single 1.089 0.010 0.989 0.005 -JM1 C16 C15 single 1.524 0.020 1.524 0.020 -JM1 H16 C16 single 1.089 0.010 0.989 0.005 -JM1 C15 C14 single 1.524 0.020 1.524 0.020 -JM1 H15 C15 single 1.089 0.010 0.989 0.005 -JM1 C14 C13 single 1.524 0.020 1.524 0.020 -JM1 H14 C14 single 1.089 0.010 0.989 0.005 -JM1 H13 C13 single 1.089 0.010 0.989 0.005 -JM1 N22 C31 single 1.337 0.020 1.337 0.020 -JM1 C23 N22 single 1.337 0.020 1.337 0.020 -JM1 C12 C31 single 1.390 0.020 1.390 0.020 -JM1 C31 C30 double 1.490 0.020 1.490 0.020 -JM1 C30 C24 single 1.490 0.020 1.490 0.020 -JM1 C3 C30 single 1.490 0.020 1.490 0.020 -JM1 C24 C23 single 1.490 0.020 1.490 0.020 -JM1 C24 C25 double 1.390 0.020 1.390 0.020 -JM1 C28 C23 double 1.390 0.020 1.390 0.020 -JM1 C27 C28 single 1.390 0.020 1.390 0.020 -JM1 H28 C28 single 1.082 0.013 0.975 0.010 -JM1 C26 C27 double 1.390 0.020 1.390 0.020 -JM1 H27 C27 single 1.082 0.013 0.975 0.010 -JM1 C25 C26 single 1.390 0.020 1.390 0.020 -JM1 H26 C26 single 1.082 0.013 0.975 0.010 -JM1 H25 C25 single 1.082 0.013 0.975 0.010 +JM1 N18 RU12 SINGLE n 2.08 0.1 2.08 0.1 +JM1 RU12 C15 SINGLE n 2.19 0.03 2.19 0.03 +JM1 RU12 C14 SINGLE n 2.17 0.02 2.17 0.02 +JM1 RU12 C16 SINGLE n 2.22 0.05 2.22 0.05 +JM1 RU12 C13 SINGLE n 2.19 0.03 2.19 0.03 +JM1 RU12 C17 SINGLE n 2.22 0.05 2.22 0.05 +JM1 RU12 C11 SINGLE n 1.96 0.11 1.96 0.11 +JM1 RU12 N22 SINGLE n 2.08 0.1 2.08 0.1 +JM1 F29 C20 SINGLE n 1.347 0.0112 1.347 0.0112 +JM1 C20 C19 DOUBLE y 1.397 0.0135 1.397 0.0135 +JM1 C20 C21 SINGLE y 1.357 0.0100 1.357 0.0100 +JM1 C21 C29 DOUBLE y 1.410 0.0100 1.410 0.0100 +JM1 C29 C12 SINGLE y 1.406 0.0111 1.406 0.0111 +JM1 C29 C4 SINGLE y 1.426 0.0181 1.426 0.0181 +JM1 C4 C3 DOUBLE y 1.401 0.0200 1.401 0.0200 +JM1 C4 C8 SINGLE n 1.486 0.0129 1.486 0.0129 +JM1 C8 O9 DOUBLE n 1.219 0.0100 1.219 0.0100 +JM1 C8 N7 SINGLE n 1.386 0.0106 1.386 0.0106 +JM1 N7 C5 SINGLE n 1.382 0.0147 1.382 0.0147 +JM1 C5 C3 SINGLE n 1.483 0.0172 1.483 0.0172 +JM1 C5 O6 DOUBLE n 1.220 0.0100 1.220 0.0100 +JM1 C19 N18 SINGLE y 1.320 0.0108 1.320 0.0108 +JM1 N18 C12 DOUBLE y 1.360 0.0100 1.360 0.0100 +JM1 C11 O10 DOUBLE n 1.220 0.0200 1.220 0.0200 +JM1 C17 C16 DOUBLE y 1.411 0.0182 1.411 0.0182 +JM1 C17 C13 SINGLE y 1.411 0.0182 1.411 0.0182 +JM1 C16 C15 SINGLE y 1.411 0.0182 1.411 0.0182 +JM1 C15 C14 DOUBLE y 1.411 0.0182 1.411 0.0182 +JM1 C14 C13 SINGLE y 1.411 0.0182 1.411 0.0182 +JM1 N22 C31 SINGLE y 1.371 0.0100 1.371 0.0100 +JM1 N22 C23 SINGLE y 1.409 0.0187 1.409 0.0187 +JM1 C31 C12 SINGLE y 1.426 0.0134 1.426 0.0134 +JM1 C31 C30 DOUBLE y 1.376 0.0100 1.376 0.0100 +JM1 C30 C24 SINGLE y 1.443 0.0100 1.443 0.0100 +JM1 C30 C3 SINGLE y 1.398 0.0100 1.398 0.0100 +JM1 C24 C23 DOUBLE y 1.416 0.0120 1.416 0.0120 +JM1 C24 C25 SINGLE y 1.402 0.0100 1.402 0.0100 +JM1 C23 C28 SINGLE y 1.392 0.0100 1.392 0.0100 +JM1 C28 C27 DOUBLE y 1.383 0.0100 1.383 0.0100 +JM1 C27 C26 SINGLE y 1.412 0.0200 1.412 0.0200 +JM1 C26 C25 DOUBLE y 1.387 0.0100 1.387 0.0100 +JM1 C21 H21 SINGLE n 1.085 0.0150 0.930 0.0100 +JM1 N7 HN7 SINGLE n 1.013 0.0120 0.881 0.0200 +JM1 C19 H19 SINGLE n 1.085 0.0150 0.943 0.0200 +JM1 C17 H17 SINGLE n 1.085 0.0150 0.941 0.0156 +JM1 C16 H16 SINGLE n 1.085 0.0150 0.941 0.0156 +JM1 C15 H15 SINGLE n 1.085 0.0150 0.941 0.0156 +JM1 C14 H14 SINGLE n 1.085 0.0150 0.941 0.0156 +JM1 C13 H13 SINGLE n 1.085 0.0150 0.941 0.0156 +JM1 C28 H28 SINGLE n 1.085 0.0150 0.936 0.0100 +JM1 C27 H27 SINGLE n 1.085 0.0150 0.940 0.0171 +JM1 C26 H26 SINGLE n 1.085 0.0150 0.943 0.0167 +JM1 C25 H25 SINGLE n 1.085 0.0150 0.935 0.0100 loop_ _chem_comp_angle.comp_id @@ -194,125 +243,110 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JM1 O10 C11 RU12 180.000 3.000 -JM1 C11 RU12 C13 104.463 3.000 -JM1 C11 RU12 N22 95.231 3.000 -JM1 C11 RU12 N18 98.162 3.000 -JM1 C11 RU12 C17 142.745 3.000 -JM1 C11 RU12 C16 142.070 3.000 -JM1 C11 RU12 C15 104.094 3.000 -JM1 C11 RU12 C14 85.116 3.000 -JM1 C13 RU12 N22 103.855 3.000 -JM1 N18 RU12 C17 118.902 3.000 -JM1 N18 RU12 C16 95.649 3.000 -JM1 C17 RU12 C16 41.442 3.000 -JM1 N18 RU12 C15 106.213 3.000 -JM1 C17 RU12 C15 63.925 3.000 -JM1 C16 RU12 C15 41.482 3.000 -JM1 N18 RU12 C14 141.953 3.000 -JM1 C17 RU12 C14 63.837 3.000 -JM1 C16 RU12 C14 62.968 3.000 -JM1 C15 RU12 C14 41.729 3.000 -JM1 C13 RU12 N18 156.899 3.000 -JM1 N22 RU12 N18 78.330 3.000 -JM1 C13 RU12 C17 41.801 3.000 -JM1 N22 RU12 C17 95.799 3.000 -JM1 C13 RU12 C16 63.387 3.000 -JM1 N22 RU12 C16 122.169 3.000 -JM1 C13 RU12 C15 63.923 3.000 -JM1 N22 RU12 C15 159.107 3.000 -JM1 C13 RU12 C14 42.091 3.000 -JM1 N22 RU12 C14 139.405 3.000 -JM1 RU12 C13 H13 109.500 3.000 -JM1 RU12 C13 C14 69.368 3.000 -JM1 RU12 C13 C17 70.465 3.000 -JM1 H13 C13 C14 108.340 3.000 -JM1 H13 C13 C17 108.340 3.000 -JM1 C14 C13 C17 111.000 3.000 -JM1 C13 C14 H14 108.340 3.000 -JM1 C13 C14 C15 111.000 3.000 -JM1 C13 C14 RU12 68.541 3.000 -JM1 H14 C14 C15 108.340 3.000 -JM1 H14 C14 RU12 109.500 3.000 -JM1 C15 C14 RU12 69.946 3.000 -JM1 C14 C15 H15 108.340 3.000 -JM1 C14 C15 C16 111.000 3.000 -JM1 C14 C15 RU12 68.325 3.000 -JM1 H15 C15 C16 108.340 3.000 -JM1 H15 C15 RU12 109.500 3.000 -JM1 C16 C15 RU12 69.317 3.000 -JM1 C15 C16 H16 108.340 3.000 -JM1 C15 C16 RU12 69.200 3.000 -JM1 C15 C16 C17 111.000 3.000 -JM1 RU12 C16 C17 69.361 3.000 -JM1 H16 C16 RU12 109.500 3.000 -JM1 H16 C16 C17 108.340 3.000 -JM1 C13 C17 H17 108.340 3.000 -JM1 C13 C17 RU12 67.735 3.000 -JM1 C13 C17 C16 111.000 3.000 -JM1 RU12 C17 C16 69.197 3.000 -JM1 H17 C17 RU12 109.500 3.000 -JM1 H17 C17 C16 108.340 3.000 -JM1 RU12 N22 C23 108.000 3.000 -JM1 RU12 N22 C31 108.000 3.000 -JM1 C23 N22 C31 108.000 3.000 -JM1 N22 C23 C28 132.000 3.000 -JM1 N22 C23 C24 108.000 3.000 -JM1 C28 C23 C24 120.000 3.000 -JM1 C23 C28 H28 120.000 3.000 -JM1 C23 C28 C27 120.000 3.000 -JM1 H28 C28 C27 120.000 3.000 -JM1 C28 C27 H27 120.000 3.000 -JM1 C28 C27 C26 120.000 3.000 -JM1 H27 C27 C26 120.000 3.000 -JM1 C27 C26 H26 120.000 3.000 -JM1 C27 C26 C25 120.000 3.000 -JM1 H26 C26 C25 120.000 3.000 -JM1 C26 C25 H25 120.000 3.000 -JM1 C26 C25 C24 120.000 3.000 -JM1 H25 C25 C24 120.000 3.000 -JM1 C25 C24 C30 120.000 3.000 -JM1 C25 C24 C23 120.000 3.000 -JM1 C30 C24 C23 120.000 3.000 -JM1 C24 C30 C3 120.000 3.000 -JM1 C24 C30 C31 120.000 3.000 -JM1 C3 C30 C31 120.000 3.000 -JM1 C30 C3 C5 108.000 3.000 -JM1 C30 C3 C4 120.000 3.000 -JM1 C5 C3 C4 108.000 3.000 -JM1 C3 C5 O6 108.000 3.000 -JM1 C3 C5 N7 108.000 3.000 -JM1 O6 C5 N7 108.000 3.000 -JM1 C5 N7 HN7 126.000 3.000 -JM1 C5 N7 C8 108.000 3.000 -JM1 HN7 N7 C8 126.000 3.000 -JM1 N7 C8 O9 108.000 3.000 -JM1 N7 C8 C4 108.000 3.000 -JM1 O9 C8 C4 108.000 3.000 -JM1 C3 C4 C29 120.000 3.000 -JM1 C3 C4 C8 108.000 3.000 -JM1 C29 C4 C8 120.000 3.000 -JM1 C30 C31 C12 120.000 3.000 -JM1 C30 C31 N22 108.000 3.000 -JM1 C12 C31 N22 120.000 3.000 -JM1 C31 C12 C29 120.000 3.000 -JM1 C31 C12 N18 120.000 3.000 -JM1 C29 C12 N18 120.000 3.000 -JM1 C12 C29 C21 120.000 3.000 -JM1 C12 C29 C4 120.000 3.000 -JM1 C21 C29 C4 120.000 3.000 -JM1 C29 C21 H21 120.000 3.000 -JM1 C29 C21 C20 120.000 3.000 -JM1 H21 C21 C20 120.000 3.000 -JM1 C12 N18 C19 120.000 3.000 -JM1 C12 N18 RU12 120.000 3.000 -JM1 C19 N18 RU12 120.000 3.000 -JM1 N18 C19 H19 120.000 3.000 -JM1 N18 C19 C20 120.000 3.000 -JM1 H19 C19 C20 120.000 3.000 -JM1 C19 C20 F29 120.000 3.000 -JM1 C19 C20 C21 120.000 3.000 -JM1 F29 C20 C21 120.000 3.000 +JM1 RU12 N18 C19 121.2860 5.0 +JM1 RU12 N18 C12 121.2860 5.0 +JM1 RU12 C11 O10 180.00 5.0 +JM1 RU12 N22 C31 127.0355 5.0 +JM1 RU12 N22 C23 127.0355 5.0 +JM1 F29 C20 C19 119.174 1.50 +JM1 F29 C20 C21 121.263 1.50 +JM1 C19 C20 C21 119.563 1.50 +JM1 C20 C21 C29 120.420 1.50 +JM1 C20 C21 H21 120.180 1.50 +JM1 C29 C21 H21 119.400 1.50 +JM1 C21 C29 C12 119.235 2.14 +JM1 C21 C29 C4 123.076 1.50 +JM1 C12 C29 C4 117.689 1.50 +JM1 C29 C4 C3 120.697 3.00 +JM1 C29 C4 C8 131.416 1.50 +JM1 C3 C4 C8 107.887 2.09 +JM1 C4 C8 O9 128.654 1.50 +JM1 C4 C8 N7 106.743 1.50 +JM1 O9 C8 N7 124.604 1.50 +JM1 C8 N7 C5 111.136 1.50 +JM1 C8 N7 HN7 124.179 3.00 +JM1 C5 N7 HN7 124.685 1.50 +JM1 N7 C5 C3 106.348 1.50 +JM1 N7 C5 O6 125.320 2.97 +JM1 C3 C5 O6 128.332 1.50 +JM1 C20 C19 N18 122.067 1.50 +JM1 C20 C19 H19 119.230 1.50 +JM1 N18 C19 H19 118.703 1.50 +JM1 C19 N18 C12 117.428 1.50 +JM1 C16 C17 C13 108.000 1.50 +JM1 C16 C17 H17 126.000 2.30 +JM1 C13 C17 H17 126.000 2.30 +JM1 C17 C16 C15 108.000 1.50 +JM1 C17 C16 H16 126.000 2.30 +JM1 C15 C16 H16 126.000 2.30 +JM1 C16 C15 C14 108.000 1.50 +JM1 C16 C15 H15 126.000 2.30 +JM1 C14 C15 H15 126.000 2.30 +JM1 C15 C14 C13 108.000 1.50 +JM1 C15 C14 H14 126.000 2.30 +JM1 C13 C14 H14 126.000 2.30 +JM1 C17 C13 C14 108.000 1.50 +JM1 C17 C13 H13 126.000 2.30 +JM1 C14 C13 H13 126.000 2.30 +JM1 C31 N22 C23 105.929 1.50 +JM1 N22 C31 C12 129.570 3.00 +JM1 N22 C31 C30 108.793 2.03 +JM1 C12 C31 C30 121.638 1.50 +JM1 C29 C12 N18 121.287 1.50 +JM1 C29 C12 C31 119.410 1.96 +JM1 N18 C12 C31 119.303 1.59 +JM1 C31 C30 C24 107.675 3.00 +JM1 C31 C30 C3 120.121 3.00 +JM1 C24 C30 C3 132.204 3.00 +JM1 C4 C3 C5 107.887 2.09 +JM1 C4 C3 C30 120.445 1.92 +JM1 C5 C3 C30 131.668 1.50 +JM1 C30 C24 C23 107.621 3.00 +JM1 C30 C24 C25 132.543 1.94 +JM1 C23 C24 C25 119.836 1.50 +JM1 N22 C23 C24 109.982 3.00 +JM1 N22 C23 C28 129.280 1.53 +JM1 C24 C23 C28 120.738 1.50 +JM1 C23 C28 C27 117.887 1.50 +JM1 C23 C28 H28 120.889 1.50 +JM1 C27 C28 H28 121.224 1.50 +JM1 C28 C27 C26 121.589 1.50 +JM1 C28 C27 H27 119.147 1.50 +JM1 C26 C27 H27 119.265 1.50 +JM1 C27 C26 C25 120.913 1.50 +JM1 C27 C26 H26 119.430 1.50 +JM1 C25 C26 H26 119.656 1.50 +JM1 C24 C25 C26 119.038 1.50 +JM1 C24 C25 H25 120.443 1.50 +JM1 C26 C25 H25 120.520 1.50 +JM1 C16 RU12 C15 37.72 0.99 +JM1 C16 RU12 C14 62.9 1.23 +JM1 C16 RU12 C13 62.84 1.61 +JM1 C16 RU12 N18 96.28 4.87 +JM1 C16 RU12 C11 146.94 9.48 +JM1 C16 RU12 N22 121.14 10.27 +JM1 C16 RU12 C17 36.95 1.25 +JM1 C15 RU12 C14 38.06 0.59 +JM1 C15 RU12 C13 63.71 1.08 +JM1 C15 RU12 N18 103.21 7.05 +JM1 C15 RU12 C11 111.37 9.42 +JM1 C15 RU12 N22 153.83 5.92 +JM1 C15 RU12 C17 62.84 1.61 +JM1 C14 RU12 C13 38.06 0.59 +JM1 C14 RU12 N18 137.29 11.4 +JM1 C14 RU12 C11 94.07 4.49 +JM1 C14 RU12 N22 137.29 11.4 +JM1 C14 RU12 C17 62.9 1.23 +JM1 C13 RU12 N18 153.83 5.92 +JM1 C13 RU12 C11 111.37 9.42 +JM1 C13 RU12 N22 103.21 7.05 +JM1 C13 RU12 C17 37.72 0.99 +JM1 N18 RU12 C11 90.27 5.9 +JM1 N18 RU12 N22 84.69 8.02 +JM1 N18 RU12 C17 121.14 10.27 +JM1 C11 RU12 N22 90.27 5.9 +JM1 C11 RU12 C17 146.94 9.48 +JM1 N22 RU12 C17 96.28 4.87 loop_ _chem_comp_tor.comp_id @@ -324,90 +358,162 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JM1 var_1 O10 C11 RU12 N22 83.977 20.000 1 -JM1 var_2 C11 RU12 C17 C13 -1.495 20.000 1 -JM1 var_3 C11 RU12 C16 C15 1.820 20.000 1 -JM1 var_4 C11 RU12 C15 C14 -62.001 20.000 1 -JM1 var_5 C11 RU12 C14 C13 -120.750 20.000 1 -JM1 var_6 C11 RU12 C13 C17 179.065 20.000 1 -JM1 var_7 RU12 C13 C14 C15 62.119 20.000 3 -JM1 var_8 C13 C14 C15 C16 0.941 20.000 3 -JM1 var_9 C14 C15 C16 RU12 -61.443 20.000 3 -JM1 var_10 C13 C17 C16 C15 -0.527 20.000 3 -JM1 var_11 C11 RU12 N22 C23 86.686 20.000 1 -JM1 CONST_1 RU12 N22 C31 C30 180.000 0.000 0 -JM1 CONST_2 RU12 N22 C23 C28 0.000 0.000 0 -JM1 CONST_3 N22 C23 C28 C27 180.000 0.000 0 -JM1 CONST_4 C23 C28 C27 C26 0.000 0.000 0 -JM1 CONST_5 C28 C27 C26 C25 0.000 0.000 0 -JM1 CONST_6 C27 C26 C25 C24 0.000 0.000 0 -JM1 CONST_7 C26 C25 C24 C30 180.000 0.000 0 -JM1 CONST_8 C25 C24 C23 N22 180.000 0.000 0 -JM1 CONST_9 C25 C24 C30 C31 180.000 0.000 0 -JM1 CONST_10 C24 C30 C3 C4 180.000 0.000 0 -JM1 CONST_11 C30 C3 C5 N7 180.000 0.000 0 -JM1 CONST_12 C3 C5 N7 C8 0.000 0.000 0 -JM1 CONST_13 C5 N7 C8 O9 180.000 0.000 0 -JM1 CONST_14 C30 C3 C4 C29 0.000 0.000 0 -JM1 CONST_15 C3 C4 C8 N7 0.000 0.000 0 -JM1 CONST_16 C24 C30 C31 C12 180.000 0.000 0 -JM1 CONST_17 C30 C31 C12 N18 -178.184 0.000 0 -JM1 CONST_18 C31 C12 C29 C21 178.367 0.000 0 -JM1 CONST_19 C12 C29 C4 C3 -0.250 0.000 0 -JM1 CONST_20 C12 C29 C21 C20 0.000 0.000 0 -JM1 CONST_21 C31 C12 N18 C19 180.000 0.000 0 -JM1 var_12 C12 N18 RU12 C11 96.636 20.000 1 -JM1 CONST_22 C12 N18 C19 C20 0.000 0.000 0 -JM1 CONST_23 N18 C19 C20 F29 180.000 0.000 0 -JM1 CONST_24 C19 C20 C21 C29 0.000 0.000 0 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -JM1 chir_01 C17 RU12 C16 C13 positiv -JM1 chir_02 C16 RU12 C17 C15 negativ -JM1 chir_03 C15 RU12 C16 C14 negativ -JM1 chir_04 C14 RU12 C15 C13 negativ -JM1 chir_05 C13 RU12 C17 C14 positiv +JM1 const_0 C20 C19 N18 C12 0.000 0.0 1 +JM1 const_1 C29 C12 N18 C19 0.000 0.0 1 +JM1 const_2 C15 C16 C17 C13 0.000 0.0 1 +JM1 const_3 C14 C13 C17 C16 0.000 0.0 1 +JM1 const_4 C14 C15 C16 C17 0.000 0.0 1 +JM1 const_5 C13 C14 C15 C16 0.000 0.0 1 +JM1 const_6 C17 C13 C14 C15 0.000 0.0 1 +JM1 const_7 C12 C31 N22 C23 180.000 0.0 1 +JM1 const_8 C24 C23 N22 C31 0.000 0.0 1 +JM1 const_9 N18 C19 C20 F29 180.000 0.0 1 +JM1 const_10 F29 C20 C21 C29 180.000 0.0 1 +JM1 const_11 C29 C12 C31 N22 180.000 0.0 1 +JM1 const_12 C24 C30 C31 N22 0.000 0.0 1 +JM1 const_13 C4 C3 C30 C31 0.000 0.0 1 +JM1 const_14 C23 C24 C30 C31 0.000 0.0 1 +JM1 const_15 N22 C23 C24 C30 0.000 0.0 1 +JM1 const_16 C30 C24 C25 C26 180.000 0.0 1 +JM1 const_17 N22 C23 C28 C27 180.000 0.0 1 +JM1 const_18 C26 C27 C28 C23 0.000 0.0 1 +JM1 const_19 C25 C26 C27 C28 0.000 0.0 1 +JM1 const_20 C24 C25 C26 C27 0.000 0.0 1 +JM1 const_21 C20 C21 C29 C12 0.000 0.0 1 +JM1 const_22 N18 C12 C29 C21 0.000 0.0 1 +JM1 const_23 C21 C29 C4 C3 180.000 0.0 1 +JM1 const_24 C5 C3 C4 C29 180.000 0.0 1 +JM1 sp2_sp2_1 C29 C4 C8 O9 0.000 5.0 1 +JM1 sp2_sp2_2 O9 C8 N7 C5 180.000 5.0 1 +JM1 sp2_sp2_3 O6 C5 N7 C8 180.000 5.0 1 +JM1 sp2_sp2_4 C4 C3 C5 O6 180.000 5.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JM1 plan-1 C20 0.020 -JM1 plan-1 F29 0.020 -JM1 plan-1 C21 0.020 -JM1 plan-1 C19 0.020 -JM1 plan-1 N18 0.020 -JM1 plan-1 C29 0.020 -JM1 plan-1 H21 0.020 -JM1 plan-1 C4 0.020 -JM1 plan-1 C12 0.020 -JM1 plan-1 C8 0.020 -JM1 plan-1 C3 0.020 -JM1 plan-1 N7 0.020 -JM1 plan-1 C5 0.020 -JM1 plan-1 O9 0.020 -JM1 plan-1 HN7 0.020 -JM1 plan-1 O6 0.020 -JM1 plan-1 H19 0.020 -JM1 plan-1 RU12 0.020 -JM1 plan-1 C31 0.020 -JM1 plan-1 C30 0.020 -JM1 plan-1 N22 0.020 -JM1 plan-1 C24 0.020 -JM1 plan-1 C23 0.020 -JM1 plan-1 C28 0.020 -JM1 plan-1 C27 0.020 -JM1 plan-1 C26 0.020 -JM1 plan-1 C25 0.020 -JM1 plan-1 H28 0.020 -JM1 plan-1 H27 0.020 -JM1 plan-1 H26 0.020 -JM1 plan-1 H25 0.020 +JM1 plan-9 RU12 0.060 +JM1 plan-9 N18 0.060 +JM1 plan-9 C19 0.060 +JM1 plan-9 C12 0.060 +JM1 plan-10 RU12 0.060 +JM1 plan-10 N22 0.060 +JM1 plan-10 C31 0.060 +JM1 plan-10 C23 0.060 +JM1 plan-1 C12 0.020 +JM1 plan-1 C19 0.020 +JM1 plan-1 C20 0.020 +JM1 plan-1 C21 0.020 +JM1 plan-1 C29 0.020 +JM1 plan-1 C31 0.020 +JM1 plan-1 C4 0.020 +JM1 plan-1 F29 0.020 +JM1 plan-1 H19 0.020 +JM1 plan-1 H21 0.020 +JM1 plan-1 N18 0.020 +JM1 plan-2 C13 0.020 +JM1 plan-2 C14 0.020 +JM1 plan-2 C15 0.020 +JM1 plan-2 C16 0.020 +JM1 plan-2 C17 0.020 +JM1 plan-2 H13 0.020 +JM1 plan-2 H14 0.020 +JM1 plan-2 H15 0.020 +JM1 plan-2 H16 0.020 +JM1 plan-2 H17 0.020 +JM1 plan-3 C12 0.020 +JM1 plan-3 C23 0.020 +JM1 plan-3 C24 0.020 +JM1 plan-3 C25 0.020 +JM1 plan-3 C28 0.020 +JM1 plan-3 C3 0.020 +JM1 plan-3 C30 0.020 +JM1 plan-3 C31 0.020 +JM1 plan-3 N22 0.020 +JM1 plan-4 C12 0.020 +JM1 plan-4 C21 0.020 +JM1 plan-4 C24 0.020 +JM1 plan-4 C29 0.020 +JM1 plan-4 C3 0.020 +JM1 plan-4 C30 0.020 +JM1 plan-4 C31 0.020 +JM1 plan-4 C4 0.020 +JM1 plan-4 C5 0.020 +JM1 plan-4 C8 0.020 +JM1 plan-4 N18 0.020 +JM1 plan-4 N22 0.020 +JM1 plan-5 C23 0.020 +JM1 plan-5 C24 0.020 +JM1 plan-5 C25 0.020 +JM1 plan-5 C26 0.020 +JM1 plan-5 C27 0.020 +JM1 plan-5 C28 0.020 +JM1 plan-5 C30 0.020 +JM1 plan-5 H25 0.020 +JM1 plan-5 H26 0.020 +JM1 plan-5 H27 0.020 +JM1 plan-5 H28 0.020 +JM1 plan-5 N22 0.020 +JM1 plan-6 C4 0.020 +JM1 plan-6 C8 0.020 +JM1 plan-6 N7 0.020 +JM1 plan-6 O9 0.020 +JM1 plan-7 C5 0.020 +JM1 plan-7 C8 0.020 +JM1 plan-7 HN7 0.020 +JM1 plan-7 N7 0.020 +JM1 plan-8 C3 0.020 +JM1 plan-8 C5 0.020 +JM1 plan-8 N7 0.020 +JM1 plan-8 O6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JM1 ring-1 C20 YES +JM1 ring-1 C21 YES +JM1 ring-1 C29 YES +JM1 ring-1 C19 YES +JM1 ring-1 N18 YES +JM1 ring-1 C12 YES +JM1 ring-2 C17 YES +JM1 ring-2 C16 YES +JM1 ring-2 C15 YES +JM1 ring-2 C14 YES +JM1 ring-2 C13 YES +JM1 ring-3 N22 YES +JM1 ring-3 C31 YES +JM1 ring-3 C30 YES +JM1 ring-3 C24 YES +JM1 ring-3 C23 YES +JM1 ring-4 C29 YES +JM1 ring-4 C4 YES +JM1 ring-4 C31 YES +JM1 ring-4 C12 YES +JM1 ring-4 C30 YES +JM1 ring-4 C3 YES +JM1 ring-5 C4 NO +JM1 ring-5 C8 NO +JM1 ring-5 N7 NO +JM1 ring-5 C5 NO +JM1 ring-5 C3 NO +JM1 ring-6 C24 YES +JM1 ring-6 C23 YES +JM1 ring-6 C28 YES +JM1 ring-6 C27 YES +JM1 ring-6 C26 YES +JM1 ring-6 C25 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JM1 acedrg 311 'dictionary generator' +JM1 'acedrg_database' 12 'data source' +JM1 rdkit 2019.09.1 'Chemoinformatics tool' +JM1 servalcat 0.4.93 'optimization tool' +JM1 metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/JQJ.cif b/j/JQJ.cif new file mode 100644 index 000000000..ebde32536 --- /dev/null +++ b/j/JQJ.cif @@ -0,0 +1,415 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +JQJ JQJ "Polyoxidovanadate complex" NON-POLYMER 54 0 . + +data_comp_JQJ +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +JQJ O11 O11 O O -1 -7.761 9.609 14.675 +JQJ O13 O13 O O -1 -3.261 6.391 9.095 +JQJ O16 O16 O O -2.00 -6.535 10.189 7.033 +JQJ O17 O17 O O -2.00 -8.778 11.511 7.316 +JQJ O1 O1 O O -2.00 -7.414 10.624 11.942 +JQJ O2 O2 O O -1 -4.605 10.529 12.003 +JQJ O3 O3 O O -2.00 -8.316 11.891 9.862 +JQJ O4 O4 O O -1 -6.394 12.763 8.063 +JQJ V1 V1 V V 0.00 -5.488 6.911 11.807 +JQJ V2 V2 V V 0.00 -7.397 8.185 13.963 +JQJ V3 V3 V V 0.00 -4.822 6.784 9.106 +JQJ V4 V4 V V 0.00 -5.819 9.664 11.396 +JQJ V5 V5 V V 0.00 -7.195 11.402 8.377 +JQJ V6 V6 V V 0.00 -9.920 11.807 8.813 +JQJ V7 V7 V V 0.00 -8.655 5.899 12.170 +JQJ V8 V8 V V 0.00 -9.163 11.310 11.475 +JQJ V9 V9 V V 0.00 -10.399 8.094 12.335 +JQJ V10 V10 V V 0.00 -6.460 5.970 16.594 +JQJ O5 O5 O O -2.00 -6.220 8.398 12.833 +JQJ O6 O6 O O -2.00 -4.944 8.196 10.459 +JQJ O7 O7 O O -2.00 -6.800 5.818 12.612 +JQJ O8 O8 O O -2.00 -5.568 5.617 10.422 +JQJ O9 O9 O O -1 -4.128 6.547 12.587 +JQJ O10 O10 O O -2.00 -6.884 7.169 15.142 +JQJ O12 O12 O O -2.00 -8.725 7.571 13.211 +JQJ O14 O14 O O -2.00 -4.955 8.177 7.729 +JQJ O15 O15 O O -2.00 -6.088 10.456 9.648 +JQJ O18 O18 O O -2.00 -10.814 11.243 10.433 +JQJ O19 O19 O O -1 -10.369 13.344 8.648 +JQJ O21 O21 O O -2.00 -9.934 9.946 12.664 +JQJ O22 O22 O O -1 -9.295 12.666 12.333 +JQJ O23 O23 O O -1 -9.288 4.775 13.134 +JQJ O24 O24 O O -1 -11.488 7.701 13.453 +JQJ O25 O25 O O -1 -7.857 5.235 16.909 +JQJ O26 O26 O O -1 -5.631 4.837 15.269 +JQJ O27 O27 O O -1 -5.232 5.192 17.864 +JQJ O28 O28 O O -1 -6.486 7.524 17.738 +JQJ O29 O29 O O -2.00 -8.398 6.220 5.422 +JQJ O30 O30 O O -2.00 -8.196 4.944 7.796 +JQJ O31 O31 O O -2.00 -5.818 6.800 5.643 +JQJ O32 O32 O O -2.00 -5.617 5.568 7.833 +JQJ O33 O33 O O -1 -6.547 4.128 5.668 +JQJ O34 O34 O O -2.00 -7.169 6.884 3.113 +JQJ O35 O35 O O -1 -9.609 7.761 3.580 +JQJ O36 O36 O O -2.00 -7.571 8.725 5.044 +JQJ O37 O37 O O -1 -6.391 3.261 9.160 +JQJ O38 O38 O O -2.00 -8.177 4.955 10.526 +JQJ O39 O39 O O -2.00 -10.624 7.414 6.313 +JQJ O40 O40 O O -2.00 -10.456 6.088 8.607 +JQJ O41 O41 O O -1 -10.529 4.605 6.252 +JQJ O42 O42 O O -2.00 -10.189 6.535 11.222 +JQJ O43 O43 O O -2.00 -11.511 8.778 10.939 +JQJ O44 O44 O O -2.00 -11.891 8.316 8.393 +JQJ O45 O45 O O -1 -12.763 6.394 10.192 +JQJ O46 O46 O O -2.00 -11.243 10.814 7.822 +JQJ O47 O47 O O -1 -13.344 10.369 9.607 +JQJ O48 O48 O O -2.00 -9.946 9.934 5.591 +JQJ O49 O49 O O -1 -12.666 9.295 5.922 +JQJ O50 O50 O O -1 -4.775 9.288 5.121 +JQJ O51 O51 O O -1 -7.701 11.488 4.802 +JQJ O52 O52 O O -1 -5.235 7.857 1.346 +JQJ O53 O53 O O -1 -4.837 5.631 2.986 +JQJ O54 O54 O O -1 -5.192 5.232 0.391 +JQJ O55 O55 O O -1 -7.524 6.486 0.517 +JQJ V11 V11 V V 0.00 -6.911 5.488 6.448 +JQJ V12 V12 V V 0.00 -5.970 6.460 1.661 +JQJ V13 V13 V V 0.00 -8.185 7.397 4.292 +JQJ V14 V14 V V 0.00 -6.784 4.822 9.149 +JQJ V15 V15 V V 0.00 -9.664 5.819 6.859 +JQJ V16 V16 V V 0.00 -11.402 7.195 9.878 +JQJ V17 V17 V V 0.00 -11.807 9.920 9.442 +JQJ V18 V18 V V 0.00 -5.899 8.655 6.085 +JQJ V19 V19 V V 0.00 -11.310 9.163 6.780 +JQJ V20 V20 V V 0.00 -8.094 10.399 5.920 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +JQJ O11 V2 SING 1.63 0.04 1.63 0.04 +JQJ O13 V3 SING 1.61 0.03 1.61 0.03 +JQJ O16 V5 SING 1.93 0.06 1.93 0.06 +JQJ O16 V18 SING 1.93 0.06 1.93 0.06 +JQJ O16 V20 SING 1.93 0.06 1.93 0.06 +JQJ O17 V5 SING 1.93 0.06 1.93 0.06 +JQJ O17 V6 SING 1.93 0.06 1.93 0.06 +JQJ O17 V20 SING 1.93 0.06 1.93 0.06 +JQJ O1 V4 SING 1.93 0.06 1.93 0.06 +JQJ O1 V8 SING 1.93 0.06 1.93 0.06 +JQJ O2 V4 SING 1.61 0.03 1.61 0.03 +JQJ O3 V5 SING 1.93 0.06 1.93 0.06 +JQJ O3 V6 SING 1.93 0.06 1.93 0.06 +JQJ O3 V8 SING 1.93 0.06 1.93 0.06 +JQJ O4 V5 SING 1.61 0.03 1.61 0.03 +JQJ V1 O5 SING 1.93 0.06 1.93 0.06 +JQJ V1 O6 SING 1.93 0.06 1.93 0.06 +JQJ V1 O7 SING 1.93 0.06 1.93 0.06 +JQJ V1 O8 SING 1.93 0.06 1.93 0.06 +JQJ V1 O9 SING 1.61 0.03 1.61 0.03 +JQJ V2 O5 SING 1.63 0.04 1.63 0.04 +JQJ V2 O10 SING 1.63 0.04 1.63 0.04 +JQJ V2 O12 SING 1.63 0.04 1.63 0.04 +JQJ V3 O6 SING 1.93 0.06 1.93 0.06 +JQJ V3 O8 SING 1.93 0.06 1.93 0.06 +JQJ V3 O14 SING 1.93 0.06 1.93 0.06 +JQJ V3 O32 SING 1.93 0.06 1.93 0.06 +JQJ V4 O5 SING 1.93 0.06 1.93 0.06 +JQJ V4 O6 SING 1.93 0.06 1.93 0.06 +JQJ V4 O15 SING 1.93 0.06 1.93 0.06 +JQJ V5 O15 SING 1.93 0.06 1.93 0.06 +JQJ V6 O18 SING 1.93 0.06 1.93 0.06 +JQJ V6 O19 SING 1.61 0.03 1.61 0.03 +JQJ V6 O46 SING 1.93 0.06 1.93 0.06 +JQJ V7 O7 SING 1.93 0.06 1.93 0.06 +JQJ V7 O12 SING 1.93 0.06 1.93 0.06 +JQJ V7 O23 SING 1.61 0.03 1.61 0.03 +JQJ V7 O38 SING 1.93 0.06 1.93 0.06 +JQJ V7 O42 SING 1.93 0.06 1.93 0.06 +JQJ V8 O18 SING 1.93 0.06 1.93 0.06 +JQJ V8 O21 SING 1.93 0.06 1.93 0.06 +JQJ V8 O22 SING 1.61 0.03 1.61 0.03 +JQJ V9 O12 SING 1.93 0.06 1.93 0.06 +JQJ V9 O21 SING 1.93 0.06 1.93 0.06 +JQJ V9 O24 SING 1.61 0.03 1.61 0.03 +JQJ V9 O42 SING 1.93 0.06 1.93 0.06 +JQJ V9 O43 SING 1.93 0.06 1.93 0.06 +JQJ V10 O10 SING 1.93 0.06 1.93 0.06 +JQJ V10 O25 SING 1.61 0.03 1.61 0.03 +JQJ V10 O26 SING 1.93 0.06 1.93 0.06 +JQJ V10 O27 SING 1.93 0.06 1.93 0.06 +JQJ V10 O28 SING 1.93 0.06 1.93 0.06 +JQJ O8 V14 SING 1.93 0.06 1.93 0.06 +JQJ O14 V18 SING 1.93 0.06 1.93 0.06 +JQJ O18 V17 SING 1.93 0.06 1.93 0.06 +JQJ O29 V11 SING 1.93 0.06 1.93 0.06 +JQJ O29 V13 SING 1.63 0.04 1.63 0.04 +JQJ O29 V15 SING 1.93 0.06 1.93 0.06 +JQJ O30 V11 SING 1.93 0.06 1.93 0.06 +JQJ O30 V14 SING 1.93 0.06 1.93 0.06 +JQJ O30 V15 SING 1.93 0.06 1.93 0.06 +JQJ O31 V11 SING 1.93 0.06 1.93 0.06 +JQJ O31 V18 SING 1.93 0.06 1.93 0.06 +JQJ O32 V11 SING 1.93 0.06 1.93 0.06 +JQJ O32 V14 SING 1.93 0.06 1.93 0.06 +JQJ O33 V11 SING 1.61 0.03 1.61 0.03 +JQJ O34 V12 SING 1.93 0.06 1.93 0.06 +JQJ O34 V13 SING 1.63 0.04 1.63 0.04 +JQJ O35 V13 SING 1.63 0.04 1.63 0.04 +JQJ O36 V13 SING 1.63 0.04 1.63 0.04 +JQJ O36 V18 SING 1.93 0.06 1.93 0.06 +JQJ O36 V20 SING 1.93 0.06 1.93 0.06 +JQJ O37 V14 SING 1.61 0.03 1.61 0.03 +JQJ O38 V14 SING 1.93 0.06 1.93 0.06 +JQJ O39 V15 SING 1.93 0.06 1.93 0.06 +JQJ O39 V19 SING 1.93 0.06 1.93 0.06 +JQJ O40 V15 SING 1.93 0.06 1.93 0.06 +JQJ O40 V16 SING 1.93 0.06 1.93 0.06 +JQJ O41 V15 SING 1.61 0.03 1.61 0.03 +JQJ O42 V16 SING 1.93 0.06 1.93 0.06 +JQJ O43 V16 SING 1.93 0.06 1.93 0.06 +JQJ O43 V17 SING 1.93 0.06 1.93 0.06 +JQJ O44 V16 SING 1.93 0.06 1.93 0.06 +JQJ O44 V17 SING 1.93 0.06 1.93 0.06 +JQJ O44 V19 SING 1.93 0.06 1.93 0.06 +JQJ O45 V16 SING 1.61 0.03 1.61 0.03 +JQJ O46 V17 SING 1.93 0.06 1.93 0.06 +JQJ O46 V19 SING 1.93 0.06 1.93 0.06 +JQJ O47 V17 SING 1.61 0.03 1.61 0.03 +JQJ O48 V19 SING 1.93 0.06 1.93 0.06 +JQJ O48 V20 SING 1.93 0.06 1.93 0.06 +JQJ O49 V19 SING 1.61 0.03 1.61 0.03 +JQJ O50 V18 SING 1.61 0.03 1.61 0.03 +JQJ O51 V20 SING 1.61 0.03 1.61 0.03 +JQJ O52 V12 SING 1.61 0.03 1.61 0.03 +JQJ O53 V12 SING 1.93 0.06 1.93 0.06 +JQJ O54 V12 SING 1.93 0.06 1.93 0.06 +JQJ O55 V12 SING 1.93 0.06 1.93 0.06 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JQJ acedrg 311 'dictionary generator' +JQJ 'acedrg_database' 12 'data source' +JQJ rdkit 2019.09.1 'Chemoinformatics tool' +JQJ metalCoord 0.1.63 'metal coordination analysis' +JQJ servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +JQJ O5 V1 O6 86.69 2.95 +JQJ O5 V1 O7 86.69 2.95 +JQJ O5 V1 O8 152.13 5.66 +JQJ O5 V1 O9 103.81 3.11 +JQJ O6 V1 O7 152.13 5.66 +JQJ O6 V1 O8 86.69 2.95 +JQJ O6 V1 O9 103.81 3.11 +JQJ O7 V1 O8 86.69 2.95 +JQJ O7 V1 O9 103.81 3.11 +JQJ O8 V1 O9 103.81 3.11 +JQJ O10 V10 O25 103.81 3.11 +JQJ O10 V10 O26 86.69 2.95 +JQJ O10 V10 O27 152.13 5.66 +JQJ O10 V10 O28 86.69 2.95 +JQJ O25 V10 O26 103.81 3.11 +JQJ O25 V10 O27 103.81 3.11 +JQJ O25 V10 O28 103.81 3.11 +JQJ O26 V10 O27 86.69 2.95 +JQJ O26 V10 O28 152.13 5.66 +JQJ O27 V10 O28 86.69 2.95 +JQJ O29 V11 O30 86.69 2.95 +JQJ O29 V11 O31 86.69 2.95 +JQJ O29 V11 O32 152.13 5.66 +JQJ O29 V11 O33 103.81 3.11 +JQJ O30 V11 O31 152.13 5.66 +JQJ O30 V11 O32 86.69 2.95 +JQJ O30 V11 O33 103.81 3.11 +JQJ O31 V11 O32 86.69 2.95 +JQJ O31 V11 O33 103.81 3.11 +JQJ O32 V11 O33 103.81 3.11 +JQJ O34 V12 O52 103.81 3.11 +JQJ O34 V12 O53 86.69 2.95 +JQJ O34 V12 O54 152.13 5.66 +JQJ O34 V12 O55 86.69 2.95 +JQJ O52 V12 O53 103.81 3.11 +JQJ O52 V12 O54 103.81 3.11 +JQJ O52 V12 O55 103.81 3.11 +JQJ O53 V12 O54 86.69 2.95 +JQJ O53 V12 O55 152.13 5.66 +JQJ O54 V12 O55 86.69 2.95 +JQJ O29 V13 O34 109.44 2.65 +JQJ O29 V13 O35 109.44 2.65 +JQJ O29 V13 O36 109.44 2.65 +JQJ O34 V13 O35 109.44 2.65 +JQJ O34 V13 O36 109.44 2.65 +JQJ O35 V13 O36 109.44 2.65 +JQJ O8 V14 O30 152.13 5.66 +JQJ O8 V14 O32 86.69 2.95 +JQJ O8 V14 O37 103.81 3.11 +JQJ O8 V14 O38 86.69 2.95 +JQJ O30 V14 O32 86.69 2.95 +JQJ O30 V14 O37 103.81 3.11 +JQJ O30 V14 O38 86.69 2.95 +JQJ O32 V14 O37 103.81 3.11 +JQJ O32 V14 O38 152.13 5.66 +JQJ O37 V14 O38 103.81 3.11 +JQJ O29 V15 O30 86.69 2.95 +JQJ O29 V15 O39 86.69 2.95 +JQJ O29 V15 O40 152.13 5.66 +JQJ O29 V15 O41 103.81 3.11 +JQJ O30 V15 O39 152.13 5.66 +JQJ O30 V15 O40 86.69 2.95 +JQJ O30 V15 O41 103.81 3.11 +JQJ O39 V15 O40 86.69 2.95 +JQJ O39 V15 O41 103.81 3.11 +JQJ O40 V15 O41 103.81 3.11 +JQJ O40 V16 O42 86.69 2.95 +JQJ O40 V16 O43 152.13 5.66 +JQJ O40 V16 O44 86.69 2.95 +JQJ O40 V16 O45 103.81 3.11 +JQJ O42 V16 O43 86.69 2.95 +JQJ O42 V16 O44 152.13 5.66 +JQJ O42 V16 O45 103.81 3.11 +JQJ O43 V16 O44 86.69 2.95 +JQJ O43 V16 O45 103.81 3.11 +JQJ O44 V16 O45 103.81 3.11 +JQJ O18 V17 O43 86.69 2.95 +JQJ O18 V17 O44 152.13 5.66 +JQJ O18 V17 O46 86.69 2.95 +JQJ O18 V17 O47 103.81 3.11 +JQJ O43 V17 O44 86.69 2.95 +JQJ O43 V17 O46 152.13 5.66 +JQJ O43 V17 O47 103.81 3.11 +JQJ O44 V17 O46 86.69 2.95 +JQJ O44 V17 O47 103.81 3.11 +JQJ O46 V17 O47 103.81 3.11 +JQJ O16 V18 O14 86.69 2.95 +JQJ O16 V18 O31 152.13 5.66 +JQJ O16 V18 O36 86.69 2.95 +JQJ O16 V18 O50 103.81 3.11 +JQJ O14 V18 O31 86.69 2.95 +JQJ O14 V18 O36 152.13 5.66 +JQJ O14 V18 O50 103.81 3.11 +JQJ O31 V18 O36 86.69 2.95 +JQJ O31 V18 O50 103.81 3.11 +JQJ O36 V18 O50 103.81 3.11 +JQJ O39 V19 O44 86.69 2.95 +JQJ O39 V19 O46 152.13 5.66 +JQJ O39 V19 O48 86.69 2.95 +JQJ O39 V19 O49 103.81 3.11 +JQJ O44 V19 O46 86.69 2.95 +JQJ O44 V19 O48 152.13 5.66 +JQJ O44 V19 O49 103.81 3.11 +JQJ O46 V19 O48 86.69 2.95 +JQJ O46 V19 O49 103.81 3.11 +JQJ O48 V19 O49 103.81 3.11 +JQJ O11 V2 O5 109.44 2.65 +JQJ O11 V2 O10 109.44 2.65 +JQJ O11 V2 O12 109.44 2.65 +JQJ O5 V2 O10 109.44 2.65 +JQJ O5 V2 O12 109.44 2.65 +JQJ O10 V2 O12 109.44 2.65 +JQJ O16 V20 O17 86.69 2.95 +JQJ O16 V20 O36 86.69 2.95 +JQJ O16 V20 O48 152.13 5.66 +JQJ O16 V20 O51 103.81 3.11 +JQJ O17 V20 O36 152.13 5.66 +JQJ O17 V20 O48 86.69 2.95 +JQJ O17 V20 O51 103.81 3.11 +JQJ O36 V20 O48 86.69 2.95 +JQJ O36 V20 O51 103.81 3.11 +JQJ O48 V20 O51 103.81 3.11 +JQJ O13 V3 O6 103.81 3.11 +JQJ O13 V3 O8 103.81 3.11 +JQJ O13 V3 O14 103.81 3.11 +JQJ O13 V3 O32 103.81 3.11 +JQJ O6 V3 O8 86.69 2.95 +JQJ O6 V3 O14 86.69 2.95 +JQJ O6 V3 O32 152.13 5.66 +JQJ O8 V3 O14 152.13 5.66 +JQJ O8 V3 O32 86.69 2.95 +JQJ O14 V3 O32 86.69 2.95 +JQJ O1 V4 O2 103.81 3.11 +JQJ O1 V4 O5 86.69 2.95 +JQJ O1 V4 O6 152.13 5.66 +JQJ O1 V4 O15 86.69 2.95 +JQJ O2 V4 O5 103.81 3.11 +JQJ O2 V4 O6 103.81 3.11 +JQJ O2 V4 O15 103.81 3.11 +JQJ O5 V4 O6 86.69 2.95 +JQJ O5 V4 O15 152.13 5.66 +JQJ O6 V4 O15 86.69 2.95 +JQJ O16 V5 O17 86.69 2.95 +JQJ O16 V5 O3 152.13 5.66 +JQJ O16 V5 O4 103.81 3.11 +JQJ O16 V5 O15 86.69 2.95 +JQJ O17 V5 O3 86.69 2.95 +JQJ O17 V5 O4 103.81 3.11 +JQJ O17 V5 O15 152.13 5.66 +JQJ O3 V5 O4 103.81 3.11 +JQJ O3 V5 O15 86.69 2.95 +JQJ O4 V5 O15 103.81 3.11 +JQJ O17 V6 O3 86.69 2.95 +JQJ O17 V6 O18 152.13 5.66 +JQJ O17 V6 O19 103.81 3.11 +JQJ O17 V6 O46 86.69 2.95 +JQJ O3 V6 O18 86.69 2.95 +JQJ O3 V6 O19 103.81 3.11 +JQJ O3 V6 O46 152.13 5.66 +JQJ O18 V6 O19 103.81 3.11 +JQJ O18 V6 O46 86.69 2.95 +JQJ O19 V6 O46 103.81 3.11 +JQJ O7 V7 O12 86.69 2.95 +JQJ O7 V7 O23 103.81 3.11 +JQJ O7 V7 O38 86.69 2.95 +JQJ O7 V7 O42 152.13 5.66 +JQJ O12 V7 O23 103.81 3.11 +JQJ O12 V7 O38 152.13 5.66 +JQJ O12 V7 O42 86.69 2.95 +JQJ O23 V7 O38 103.81 3.11 +JQJ O23 V7 O42 103.81 3.11 +JQJ O38 V7 O42 86.69 2.95 +JQJ O1 V8 O3 86.69 2.95 +JQJ O1 V8 O18 152.13 5.66 +JQJ O1 V8 O21 86.69 2.95 +JQJ O1 V8 O22 103.81 3.11 +JQJ O3 V8 O18 86.69 2.95 +JQJ O3 V8 O21 152.13 5.66 +JQJ O3 V8 O22 103.81 3.11 +JQJ O18 V8 O21 86.69 2.95 +JQJ O18 V8 O22 103.81 3.11 +JQJ O21 V8 O22 103.81 3.11 +JQJ O12 V9 O21 86.69 2.95 +JQJ O12 V9 O24 103.81 3.11 +JQJ O12 V9 O42 86.69 2.95 +JQJ O12 V9 O43 152.13 5.66 +JQJ O21 V9 O24 103.81 3.11 +JQJ O21 V9 O42 152.13 5.66 +JQJ O21 V9 O43 86.69 2.95 +JQJ O24 V9 O42 103.81 3.11 +JQJ O24 V9 O43 103.81 3.11 +JQJ O42 V9 O43 86.69 2.95 diff --git a/j/JR3.cif b/j/JR3.cif new file mode 100644 index 000000000..9443755d4 --- /dev/null +++ b/j/JR3.cif @@ -0,0 +1,526 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +JR3 JR3 . NON-POLYMER 63 35 . + +data_comp_JR3 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +JR3 IR1 IR1 IR IR 3.00 19.429 8.763 11.728 +JR3 O1 O1 O O 0 15.768 0.209 18.430 +JR3 C13 C13 C CR5 -1 21.094 8.291 13.038 +JR3 C14 C14 C CR5 0 21.451 9.397 12.208 +JR3 C21 C21 C CH3 0 22.600 9.442 11.237 +JR3 C15 C15 C CR5 0 20.545 10.468 12.472 +JR3 C20 C20 C CH3 0 20.638 11.805 11.787 +JR3 C16 C16 C CR5 0 19.616 10.023 13.468 +JR3 C19 C19 C CH3 0 18.477 10.797 14.076 +JR3 C22 C22 C CH3 0 21.856 6.993 13.045 +JR3 C17 C17 C CR5 0 19.957 8.679 13.822 +JR3 C18 C18 C CH3 0 19.218 7.863 14.848 +JR3 CL1 CL1 CL CL -1 20.008 8.379 9.419 +JR3 N1 N1 N NRD6 1 17.602 9.546 10.885 +JR3 C1 C1 C CR16 0 17.303 10.837 10.654 +JR3 C2 C2 C CR16 0 16.254 11.272 9.863 +JR3 C5 C5 C CR6 0 16.806 8.630 10.305 +JR3 O5 O5 O OH1 0 14.385 10.704 8.473 +JR3 C3 C3 C CR6 0 15.428 10.291 9.258 +JR3 C4 C4 C CR16 0 15.719 8.937 9.493 +JR3 S1 S1 S S3 0 15.241 -0.023 17.126 +JR3 N4 N4 N NH1 0 17.924 3.895 13.491 +JR3 C10 C10 C CR6 0 15.997 1.154 16.041 +JR3 O2 O2 O O 0 13.829 0.034 16.934 +JR3 C11 C11 C CR16 0 15.244 2.158 15.450 +JR3 C12 C12 C CR16 0 15.848 3.073 14.613 +JR3 C9 C9 C CR16 0 17.357 1.076 15.789 +JR3 C8 C8 C CR16 0 17.958 1.988 14.948 +JR3 C23 C23 C CH2 0 18.509 5.674 11.929 +JR3 C24 C24 C C 0 17.556 5.107 12.962 +JR3 O4 O4 O O 0 16.572 5.754 13.309 +JR3 N3 N3 N N32 0 15.708 -1.490 16.686 +JR3 C7 C7 C CR6 0 17.214 2.996 14.335 +JR3 N2 N2 N N -1 18.174 7.021 11.434 +JR3 C6 C6 C C 0 17.150 7.190 10.591 +JR3 O3 O3 O O 0 16.484 6.272 10.094 +JR3 H1 H1 H H 0 22.368 9.986 10.468 +JR3 H2 H2 H H 0 22.813 8.549 10.924 +JR3 H3 H3 H H 0 23.380 9.821 11.673 +JR3 H4 H4 H H 0 19.900 12.374 12.056 +JR3 H5 H5 H H 0 20.603 11.682 10.824 +JR3 H6 H6 H H 0 21.475 12.235 12.025 +JR3 H7 H7 H H 0 17.683 10.240 14.118 +JR3 H8 H8 H H 0 18.279 11.579 13.538 +JR3 H9 H9 H H 0 18.719 11.080 14.973 +JR3 H10 H10 H H 0 21.503 6.399 13.725 +JR3 H11 H11 H H 0 22.792 7.165 13.236 +JR3 H12 H12 H H 0 21.779 6.566 12.177 +JR3 H13 H13 H H 0 19.103 8.380 15.661 +JR3 H14 H14 H H 0 19.715 7.058 15.059 +JR3 H15 H15 H H 0 18.346 7.616 14.499 +JR3 H16 H16 H H 0 17.846 11.492 11.056 +JR3 H17 H17 H H 0 16.081 12.186 9.723 +JR3 H18 H18 H H 0 13.933 10.050 8.144 +JR3 H19 H19 H H 0 15.188 8.260 9.104 +JR3 H20 H20 H H 0 18.733 3.622 13.266 +JR3 H21 H21 H H 0 14.325 2.220 15.617 +JR3 H22 H22 H H 0 15.328 3.740 14.211 +JR3 H23 H23 H H 0 17.870 0.400 16.187 +JR3 H24 H24 H H 0 18.881 1.924 14.780 +JR3 H25 H25 H H 0 18.542 5.057 11.165 +JR3 H26 H26 H H 0 19.400 5.702 12.321 +JR3 H27 H27 H H 0 16.558 -1.614 16.723 +JR3 H28 H28 H H 0 15.312 -1.777 15.978 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JR3 O1 O(SC[6a]NO) +JR3 C13 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +JR3 C14 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +JR3 C21 C(C[5a]C[5a]2)(H)3 +JR3 C15 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +JR3 C20 C(C[5a]C[5a]2)(H)3 +JR3 C16 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +JR3 C19 C(C[5a]C[5a]2)(H)3 +JR3 C22 C(C[5a]C[5a]2)(H)3 +JR3 C17 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +JR3 C18 C(C[5a]C[5a]2)(H)3 +JR3 CL1 Cl +JR3 N1 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +JR3 C1 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|O<2>,2|C<3>} +JR3 C2 C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +JR3 C5 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CNO){1|C<3>,1|H<1>,1|O<2>} +JR3 O5 O(C[6a]C[6a]2)(H) +JR3 C3 C[6a](C[6a]C[6a]H)2(OH){1|C<3>,1|H<1>,1|N<2>} +JR3 C4 C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +JR3 S1 S(C[6a]C[6a]2)(NHH)(O)2 +JR3 N4 N(C[6a]C[6a]2)(CCO)(H) +JR3 C10 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +JR3 O2 O(SC[6a]NO) +JR3 C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +JR3 C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|S<4>} +JR3 C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +JR3 C8 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|S<4>} +JR3 C23 C(CNO)(NC)(H)2 +JR3 C24 C(NC[6a]H)(CHHN)(O) +JR3 O4 O(CCN) +JR3 N3 N(SC[6a]OO)(H)2 +JR3 C7 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|H<1>} +JR3 N2 N(CC[6a]O)(CCHH) +JR3 C6 C(C[6a]C[6a]N[6a])(NC)(O) +JR3 O3 O(CC[6a]N) +JR3 H1 H(CC[5a]HH) +JR3 H2 H(CC[5a]HH) +JR3 H3 H(CC[5a]HH) +JR3 H4 H(CC[5a]HH) +JR3 H5 H(CC[5a]HH) +JR3 H6 H(CC[5a]HH) +JR3 H7 H(CC[5a]HH) +JR3 H8 H(CC[5a]HH) +JR3 H9 H(CC[5a]HH) +JR3 H10 H(CC[5a]HH) +JR3 H11 H(CC[5a]HH) +JR3 H12 H(CC[5a]HH) +JR3 H13 H(CC[5a]HH) +JR3 H14 H(CC[5a]HH) +JR3 H15 H(CC[5a]HH) +JR3 H16 H(C[6a]C[6a]N[6a]) +JR3 H17 H(C[6a]C[6a]2) +JR3 H18 H(OC[6a]) +JR3 H19 H(C[6a]C[6a]2) +JR3 H20 H(NC[6a]C) +JR3 H21 H(C[6a]C[6a]2) +JR3 H22 H(C[6a]C[6a]2) +JR3 H23 H(C[6a]C[6a]2) +JR3 H24 H(C[6a]C[6a]2) +JR3 H25 H(CCHN) +JR3 H26 H(CCHN) +JR3 H27 H(NHS) +JR3 H28 H(NHS) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +JR3 C13 IR1 SINGLE n 2.17 0.02 2.17 0.02 +JR3 C14 IR1 SINGLE n 2.17 0.02 2.17 0.02 +JR3 C15 IR1 SINGLE n 2.17 0.02 2.17 0.02 +JR3 C16 IR1 SINGLE n 2.16 0.02 2.16 0.02 +JR3 C17 IR1 SINGLE n 2.16 0.02 2.16 0.02 +JR3 IR1 N1 SINGLE n 2.11 0.03 2.11 0.03 +JR3 IR1 N2 SINGLE n 2.11 0.03 2.11 0.03 +JR3 IR1 CL1 SINGLE n 2.41 0.02 2.41 0.02 +JR3 O1 S1 DOUBLE n 1.426 0.0100 1.426 0.0100 +JR3 C13 C14 SINGLE y 1.404 0.0200 1.404 0.0200 +JR3 C13 C22 SINGLE n 1.500 0.0100 1.500 0.0100 +JR3 C13 C17 SINGLE y 1.404 0.0200 1.404 0.0200 +JR3 C14 C21 SINGLE n 1.500 0.0100 1.500 0.0100 +JR3 C14 C15 DOUBLE y 1.404 0.0200 1.404 0.0200 +JR3 C15 C20 SINGLE n 1.500 0.0100 1.500 0.0100 +JR3 C15 C16 SINGLE y 1.404 0.0200 1.404 0.0200 +JR3 C16 C19 SINGLE n 1.500 0.0100 1.500 0.0100 +JR3 C16 C17 DOUBLE y 1.404 0.0200 1.404 0.0200 +JR3 C17 C18 SINGLE n 1.500 0.0100 1.500 0.0100 +JR3 N1 C1 DOUBLE y 1.342 0.0100 1.342 0.0100 +JR3 N1 C5 SINGLE y 1.344 0.0108 1.344 0.0108 +JR3 C1 C2 SINGLE y 1.385 0.0122 1.385 0.0122 +JR3 C2 C3 DOUBLE y 1.421 0.0100 1.421 0.0100 +JR3 C5 C4 DOUBLE y 1.387 0.0105 1.387 0.0105 +JR3 C5 C6 SINGLE n 1.507 0.0100 1.507 0.0100 +JR3 O5 C3 SINGLE n 1.365 0.0127 1.365 0.0127 +JR3 C3 C4 SINGLE y 1.405 0.0100 1.405 0.0100 +JR3 S1 C10 SINGLE n 1.767 0.0100 1.767 0.0100 +JR3 S1 O2 DOUBLE n 1.426 0.0100 1.426 0.0100 +JR3 S1 N3 SINGLE n 1.602 0.0108 1.602 0.0108 +JR3 N4 C24 SINGLE n 1.348 0.0171 1.348 0.0171 +JR3 N4 C7 SINGLE n 1.414 0.0100 1.414 0.0100 +JR3 C10 C11 DOUBLE y 1.387 0.0100 1.387 0.0100 +JR3 C10 C9 SINGLE y 1.387 0.0100 1.387 0.0100 +JR3 C11 C12 SINGLE y 1.379 0.0100 1.379 0.0100 +JR3 C12 C7 DOUBLE y 1.391 0.0100 1.391 0.0100 +JR3 C9 C8 DOUBLE y 1.379 0.0100 1.379 0.0100 +JR3 C8 C7 SINGLE y 1.391 0.0100 1.391 0.0100 +JR3 C23 C24 SINGLE n 1.510 0.0100 1.510 0.0100 +JR3 C23 N2 SINGLE n 1.468 0.0100 1.468 0.0100 +JR3 C24 O4 DOUBLE n 1.227 0.0121 1.227 0.0121 +JR3 N2 C6 SINGLE n 1.332 0.0103 1.332 0.0103 +JR3 C6 O3 DOUBLE n 1.230 0.0150 1.230 0.0150 +JR3 C21 H1 SINGLE n 1.092 0.0100 0.971 0.0135 +JR3 C21 H2 SINGLE n 1.092 0.0100 0.971 0.0135 +JR3 C21 H3 SINGLE n 1.092 0.0100 0.971 0.0135 +JR3 C20 H4 SINGLE n 1.092 0.0100 0.971 0.0135 +JR3 C20 H5 SINGLE n 1.092 0.0100 0.971 0.0135 +JR3 C20 H6 SINGLE n 1.092 0.0100 0.971 0.0135 +JR3 C19 H7 SINGLE n 1.092 0.0100 0.971 0.0135 +JR3 C19 H8 SINGLE n 1.092 0.0100 0.971 0.0135 +JR3 C19 H9 SINGLE n 1.092 0.0100 0.971 0.0135 +JR3 C22 H10 SINGLE n 1.092 0.0100 0.971 0.0135 +JR3 C22 H11 SINGLE n 1.092 0.0100 0.971 0.0135 +JR3 C22 H12 SINGLE n 1.092 0.0100 0.971 0.0135 +JR3 C18 H13 SINGLE n 1.092 0.0100 0.971 0.0135 +JR3 C18 H14 SINGLE n 1.092 0.0100 0.971 0.0135 +JR3 C18 H15 SINGLE n 1.092 0.0100 0.971 0.0135 +JR3 C1 H16 SINGLE n 1.085 0.0150 0.947 0.0177 +JR3 C2 H17 SINGLE n 1.085 0.0150 0.941 0.0125 +JR3 O5 H18 SINGLE n 0.966 0.0059 0.858 0.0200 +JR3 C4 H19 SINGLE n 1.085 0.0150 0.945 0.0100 +JR3 N4 H20 SINGLE n 1.013 0.0120 0.879 0.0200 +JR3 C11 H21 SINGLE n 1.085 0.0150 0.937 0.0168 +JR3 C12 H22 SINGLE n 1.085 0.0150 0.940 0.0200 +JR3 C9 H23 SINGLE n 1.085 0.0150 0.937 0.0168 +JR3 C8 H24 SINGLE n 1.085 0.0150 0.940 0.0200 +JR3 C23 H25 SINGLE n 1.092 0.0100 0.982 0.0178 +JR3 C23 H26 SINGLE n 1.092 0.0100 0.982 0.0178 +JR3 N3 H27 SINGLE n 1.018 0.0520 0.860 0.0200 +JR3 N3 H28 SINGLE n 1.018 0.0520 0.860 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +JR3 IR1 N1 C1 121.8715 5.0 +JR3 IR1 N1 C5 121.8715 5.0 +JR3 IR1 N2 C23 120.6805 5.0 +JR3 IR1 N2 C6 120.6805 5.0 +JR3 C14 C13 C22 126.000 3.00 +JR3 C14 C13 C17 108.000 1.50 +JR3 C22 C13 C17 126.000 3.00 +JR3 C13 C14 C21 126.000 3.00 +JR3 C13 C14 C15 108.000 1.50 +JR3 C21 C14 C15 126.000 3.00 +JR3 C14 C21 H1 109.590 1.50 +JR3 C14 C21 H2 109.590 1.50 +JR3 C14 C21 H3 109.590 1.50 +JR3 H1 C21 H2 109.322 1.87 +JR3 H1 C21 H3 109.322 1.87 +JR3 H2 C21 H3 109.322 1.87 +JR3 C14 C15 C20 126.000 3.00 +JR3 C14 C15 C16 108.000 1.50 +JR3 C20 C15 C16 126.000 3.00 +JR3 C15 C20 H4 109.590 1.50 +JR3 C15 C20 H5 109.590 1.50 +JR3 C15 C20 H6 109.590 1.50 +JR3 H4 C20 H5 109.322 1.87 +JR3 H4 C20 H6 109.322 1.87 +JR3 H5 C20 H6 109.322 1.87 +JR3 C15 C16 C19 126.000 3.00 +JR3 C15 C16 C17 108.000 1.50 +JR3 C19 C16 C17 126.000 3.00 +JR3 C16 C19 H7 109.590 1.50 +JR3 C16 C19 H8 109.590 1.50 +JR3 C16 C19 H9 109.590 1.50 +JR3 H7 C19 H8 109.322 1.87 +JR3 H7 C19 H9 109.322 1.87 +JR3 H8 C19 H9 109.322 1.87 +JR3 C13 C22 H10 109.590 1.50 +JR3 C13 C22 H11 109.590 1.50 +JR3 C13 C22 H12 109.590 1.50 +JR3 H10 C22 H11 109.322 1.87 +JR3 H10 C22 H12 109.322 1.87 +JR3 H11 C22 H12 109.322 1.87 +JR3 C13 C17 C16 108.000 1.50 +JR3 C13 C17 C18 126.000 3.00 +JR3 C16 C17 C18 126.000 3.00 +JR3 C17 C18 H13 109.590 1.50 +JR3 C17 C18 H14 109.590 1.50 +JR3 C17 C18 H15 109.590 1.50 +JR3 H13 C18 H14 109.322 1.87 +JR3 H13 C18 H15 109.322 1.87 +JR3 H14 C18 H15 109.322 1.87 +JR3 C1 N1 C5 116.257 1.50 +JR3 N1 C1 C2 123.913 1.50 +JR3 N1 C1 H16 117.931 1.50 +JR3 C2 C1 H16 118.155 1.50 +JR3 C1 C2 C3 118.225 1.50 +JR3 C1 C2 H17 121.911 1.50 +JR3 C3 C2 H17 119.864 2.21 +JR3 N1 C5 C4 123.806 1.50 +JR3 N1 C5 C6 116.870 1.50 +JR3 C4 C5 C6 119.324 1.50 +JR3 C3 O5 H18 109.970 3.00 +JR3 C2 C3 O5 119.987 3.00 +JR3 C2 C3 C4 119.613 1.50 +JR3 O5 C3 C4 120.400 3.00 +JR3 C5 C4 C3 118.186 1.50 +JR3 C5 C4 H19 121.167 1.50 +JR3 C3 C4 H19 120.647 1.50 +JR3 O1 S1 C10 107.403 1.50 +JR3 O1 S1 O2 119.006 1.50 +JR3 O1 S1 N3 107.150 1.50 +JR3 C10 S1 O2 107.403 1.50 +JR3 C10 S1 N3 108.409 1.50 +JR3 O2 S1 N3 107.150 1.50 +JR3 C24 N4 C7 128.034 1.50 +JR3 C24 N4 H20 116.115 3.00 +JR3 C7 N4 H20 115.851 3.00 +JR3 S1 C10 C11 119.783 1.50 +JR3 S1 C10 C9 119.783 1.50 +JR3 C11 C10 C9 120.434 1.50 +JR3 C10 C11 C12 119.906 1.50 +JR3 C10 C11 H21 120.147 1.50 +JR3 C12 C11 H21 119.946 1.50 +JR3 C11 C12 C7 120.222 1.50 +JR3 C11 C12 H22 120.000 1.50 +JR3 C7 C12 H22 119.778 1.50 +JR3 C10 C9 C8 119.906 1.50 +JR3 C10 C9 H23 120.147 1.50 +JR3 C8 C9 H23 119.946 1.50 +JR3 C9 C8 C7 120.222 1.50 +JR3 C9 C8 H24 120.000 1.50 +JR3 C7 C8 H24 119.778 1.50 +JR3 C24 C23 N2 112.364 3.00 +JR3 C24 C23 H25 109.084 1.50 +JR3 C24 C23 H26 109.084 1.50 +JR3 N2 C23 H25 109.061 1.50 +JR3 N2 C23 H26 109.061 1.50 +JR3 H25 C23 H26 108.409 1.50 +JR3 N4 C24 C23 115.091 1.91 +JR3 N4 C24 O4 124.444 1.50 +JR3 C23 C24 O4 120.466 1.50 +JR3 S1 N3 H27 113.417 3.00 +JR3 S1 N3 H28 113.417 3.00 +JR3 H27 N3 H28 116.246 3.00 +JR3 N4 C7 C12 120.345 3.00 +JR3 N4 C7 C8 120.345 3.00 +JR3 C12 C7 C8 119.310 1.50 +JR3 C23 N2 C6 118.639 3.00 +JR3 C5 C6 N2 115.399 1.50 +JR3 C5 C6 O3 120.323 1.50 +JR3 N2 C6 O3 124.277 1.50 +JR3 CL1 IR1 N1 86.27 2.64 +JR3 CL1 IR1 C13 111.17 12.52 +JR3 CL1 IR1 C14 94.52 2.28 +JR3 CL1 IR1 C16 145.97 12.67 +JR3 CL1 IR1 C17 145.97 12.67 +JR3 CL1 IR1 N2 86.27 2.64 +JR3 CL1 IR1 C15 111.17 12.52 +JR3 N1 IR1 C13 157.13 8.39 +JR3 N1 IR1 C14 140.73 14.89 +JR3 N1 IR1 C16 101.72 5.35 +JR3 N1 IR1 C17 126.13 14.11 +JR3 N1 IR1 N2 78.26 4.59 +JR3 N1 IR1 C15 108.37 9.0 +JR3 C13 IR1 C14 38.6 0.64 +JR3 C13 IR1 C16 64.97 0.79 +JR3 C13 IR1 C17 38.79 0.64 +JR3 C13 IR1 N2 108.37 9.0 +JR3 C13 IR1 C15 64.86 0.6 +JR3 C14 IR1 C16 64.78 0.71 +JR3 C14 IR1 C17 64.78 0.71 +JR3 C14 IR1 N2 140.73 14.89 +JR3 C14 IR1 C15 38.6 0.64 +JR3 C16 IR1 C17 38.82 0.56 +JR3 C16 IR1 N2 126.13 14.11 +JR3 C16 IR1 C15 38.79 0.64 +JR3 C17 IR1 N2 101.72 5.35 +JR3 C17 IR1 C15 64.97 0.79 +JR3 N2 IR1 C15 157.13 8.39 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +JR3 const_0 C2 C1 N1 C5 0.000 0.0 1 +JR3 const_1 C6 C5 N1 C1 180.000 0.0 1 +JR3 const_2 N1 C1 C2 C3 0.000 0.0 1 +JR3 const_3 C1 C2 C3 O5 180.000 0.0 1 +JR3 const_4 C3 C4 C5 C6 180.000 0.0 1 +JR3 sp2_sp2_1 N1 C5 C6 N2 0.000 5.0 2 +JR3 sp2_sp2_2 C2 C3 O5 H18 180.000 5.0 2 +JR3 const_5 O5 C3 C4 C5 180.000 0.0 1 +JR3 sp2_sp3_1 C11 C10 S1 O1 150.000 20.0 6 +JR3 sp3_sp3_1 H27 N3 S1 O1 -60.000 10.0 3 +JR3 const_6 C22 C13 C14 C21 0.000 0.0 1 +JR3 sp2_sp3_2 C14 C13 C22 H10 150.000 20.0 6 +JR3 const_7 C22 C13 C17 C18 0.000 0.0 1 +JR3 sp2_sp2_3 C23 C24 N4 C7 180.000 5.0 2 +JR3 sp2_sp2_4 C12 C7 N4 C24 180.000 5.0 2 +JR3 const_8 S1 C10 C11 C12 180.000 0.0 1 +JR3 const_9 S1 C10 C9 C8 180.000 0.0 1 +JR3 const_10 C10 C11 C12 C7 0.000 0.0 1 +JR3 const_11 C11 C12 C7 N4 180.000 0.0 1 +JR3 const_12 C7 C8 C9 C10 0.000 0.0 1 +JR3 const_13 N4 C7 C8 C9 180.000 0.0 1 +JR3 sp2_sp3_3 N4 C24 C23 N2 120.000 20.0 6 +JR3 sp2_sp3_4 C6 N2 C23 C24 120.000 20.0 6 +JR3 sp2_sp3_5 C13 C14 C21 H1 150.000 20.0 6 +JR3 const_14 C21 C14 C15 C20 0.000 0.0 1 +JR3 sp2_sp2_5 O3 C6 N2 C23 0.000 5.0 2 +JR3 sp2_sp3_6 C14 C15 C20 H4 150.000 20.0 6 +JR3 const_15 C20 C15 C16 C19 0.000 0.0 1 +JR3 sp2_sp3_7 C15 C16 C19 H7 150.000 20.0 6 +JR3 const_16 C19 C16 C17 C18 0.000 0.0 1 +JR3 sp2_sp3_8 C13 C17 C18 H13 150.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +JR3 chir_1 S1 O1 O2 N3 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +JR3 plan-7 IR1 0.060 +JR3 plan-7 N1 0.060 +JR3 plan-7 C1 0.060 +JR3 plan-7 C5 0.060 +JR3 plan-8 IR1 0.060 +JR3 plan-8 N2 0.060 +JR3 plan-8 C23 0.060 +JR3 plan-8 C6 0.060 +JR3 plan-1 C1 0.020 +JR3 plan-1 C2 0.020 +JR3 plan-1 C3 0.020 +JR3 plan-1 C4 0.020 +JR3 plan-1 C5 0.020 +JR3 plan-1 C6 0.020 +JR3 plan-1 H16 0.020 +JR3 plan-1 H17 0.020 +JR3 plan-1 H19 0.020 +JR3 plan-1 N1 0.020 +JR3 plan-1 O5 0.020 +JR3 plan-2 C13 0.020 +JR3 plan-2 C14 0.020 +JR3 plan-2 C15 0.020 +JR3 plan-2 C16 0.020 +JR3 plan-2 C17 0.020 +JR3 plan-2 C18 0.020 +JR3 plan-2 C19 0.020 +JR3 plan-2 C20 0.020 +JR3 plan-2 C21 0.020 +JR3 plan-2 C22 0.020 +JR3 plan-3 C10 0.020 +JR3 plan-3 C11 0.020 +JR3 plan-3 C12 0.020 +JR3 plan-3 C7 0.020 +JR3 plan-3 C8 0.020 +JR3 plan-3 C9 0.020 +JR3 plan-3 H21 0.020 +JR3 plan-3 H22 0.020 +JR3 plan-3 H23 0.020 +JR3 plan-3 H24 0.020 +JR3 plan-3 N4 0.020 +JR3 plan-3 S1 0.020 +JR3 plan-4 C24 0.020 +JR3 plan-4 C7 0.020 +JR3 plan-4 H20 0.020 +JR3 plan-4 N4 0.020 +JR3 plan-5 C23 0.020 +JR3 plan-5 C24 0.020 +JR3 plan-5 N4 0.020 +JR3 plan-5 O4 0.020 +JR3 plan-6 C5 0.020 +JR3 plan-6 C6 0.020 +JR3 plan-6 N2 0.020 +JR3 plan-6 O3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JR3 ring-1 N1 YES +JR3 ring-1 C1 YES +JR3 ring-1 C2 YES +JR3 ring-1 C5 YES +JR3 ring-1 C3 YES +JR3 ring-1 C4 YES +JR3 ring-2 C13 YES +JR3 ring-2 C14 YES +JR3 ring-2 C15 YES +JR3 ring-2 C16 YES +JR3 ring-2 C17 YES +JR3 ring-3 C10 YES +JR3 ring-3 C11 YES +JR3 ring-3 C12 YES +JR3 ring-3 C9 YES +JR3 ring-3 C8 YES +JR3 ring-3 C7 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JR3 acedrg 311 'dictionary generator' +JR3 'acedrg_database' 12 'data source' +JR3 rdkit 2019.09.1 'Chemoinformatics tool' +JR3 servalcat 0.4.93 'optimization tool' +JR3 metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/JR8.cif b/j/JR8.cif new file mode 100644 index 000000000..1064f9503 --- /dev/null +++ b/j/JR8.cif @@ -0,0 +1,522 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +JR8 JR8 . NON-POLYMER 65 34 . + +data_comp_JR8 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +JR8 IR1 IR1 IR IR 1.00 19.389 8.333 11.956 +JR8 O1 O1 O O 0 16.094 -0.073 18.148 +JR8 C13 C13 C CR5 0 21.424 8.202 12.760 +JR8 C14 C14 C CR5 0 21.420 9.076 11.625 +JR8 C21 C21 C CH3 0 22.216 8.894 10.360 +JR8 C15 C15 C CR5 -1 20.554 10.175 11.913 +JR8 C20 C20 C CH3 0 20.321 11.304 10.945 +JR8 C16 C16 C CR5 0 20.013 9.979 13.226 +JR8 C19 C19 C CH3 0 19.056 10.854 13.990 +JR8 C22 C22 C CH3 0 22.268 6.958 12.848 +JR8 C17 C17 C CR5 0 20.555 8.763 13.752 +JR8 C18 C18 C CH3 0 20.224 8.228 15.119 +JR8 CL1 CL1 CL CL 0 19.921 6.086 10.273 +JR8 N1 N1 N NRD6 1 17.575 8.870 11.171 +JR8 C1 C1 C CR16 0 17.011 10.089 11.074 +JR8 C2 C2 C CR16 0 15.871 10.375 10.343 +JR8 C5 C5 C CR6 0 16.953 7.874 10.527 +JR8 O5 O5 O OH1 0 14.102 9.572 8.938 +JR8 C3 C3 C CR6 0 15.234 9.308 9.661 +JR8 C4 C4 C CR16 0 15.798 8.026 9.761 +JR8 S1 S1 S S3 0 15.366 -0.192 16.928 +JR8 C25 C25 C CH2 0 16.596 4.754 13.586 +JR8 C10 C10 C CR6 0 15.729 1.246 15.960 +JR8 O2 O2 O O 0 13.950 -0.353 16.988 +JR8 C11 C11 C CR16 0 14.712 1.955 15.337 +JR8 C12 C12 C CR16 0 15.022 3.072 14.587 +JR8 C9 C9 C CR16 0 17.045 1.662 15.823 +JR8 C8 C8 C CR16 0 17.336 2.783 15.065 +JR8 C23 C23 C CH2 0 18.853 5.487 12.501 +JR8 C24 C24 C CH2 0 17.872 5.611 13.689 +JR8 N3 N3 N N32 0 15.948 -1.470 16.158 +JR8 C7 C7 C CR6 0 16.330 3.524 14.440 +JR8 N2 N2 N NH0 1 18.713 6.497 11.444 +JR8 C6 C6 C C 0 17.593 6.522 10.665 +JR8 O3 O3 O O 0 17.123 5.520 10.111 +JR8 H1 H1 H H 0 21.702 9.198 9.596 +JR8 H2 H2 H H 0 22.432 7.958 10.229 +JR8 H3 H3 H H 0 23.039 9.407 10.418 +JR8 H4 H4 H H 0 19.655 11.915 11.297 +JR8 H5 H5 H H 0 20.004 10.949 10.099 +JR8 H6 H6 H H 0 21.151 11.786 10.801 +JR8 H7 H7 H H 0 18.285 10.334 14.269 +JR8 H8 H8 H H 0 18.755 11.588 13.433 +JR8 H9 H9 H H 0 19.500 11.215 14.775 +JR8 H10 H10 H H 0 22.156 6.533 13.712 +JR8 H11 H11 H H 0 23.203 7.191 12.732 +JR8 H12 H12 H H 0 22.008 6.335 12.152 +JR8 H13 H13 H H 0 20.437 8.895 15.793 +JR8 H14 H14 H H 0 20.735 7.425 15.300 +JR8 H15 H15 H H 0 19.277 8.017 15.166 +JR8 H16 H16 H H 0 17.429 10.804 11.521 +JR8 H17 H17 H H 0 15.515 11.245 10.295 +JR8 H18 H18 H H 0 13.778 8.873 8.555 +JR8 H19 H19 H H 0 15.400 7.292 9.319 +JR8 H20 H20 H H 0 16.489 4.482 12.652 +JR8 H21 H21 H H 0 15.842 5.365 13.723 +JR8 H22 H22 H H 0 13.821 1.681 15.424 +JR8 H23 H23 H H 0 14.323 3.549 14.169 +JR8 H24 H24 H H 0 17.734 1.185 16.241 +JR8 H25 H25 H H 0 18.236 3.053 14.984 +JR8 H26 H26 H H 0 18.750 4.598 12.096 +JR8 H27 H27 H H 0 19.760 5.530 12.856 +JR8 H28 H28 H H 0 18.356 5.376 14.510 +JR8 H29 H29 H H 0 17.609 6.554 13.765 +JR8 H30 H30 H H 0 16.786 -1.407 15.977 +JR8 H31 H31 H H 0 15.441 -1.746 15.521 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JR8 O1 O(SC[6a]NO) +JR8 C13 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +JR8 C14 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +JR8 C21 C(C[5a]C[5a]2)(H)3 +JR8 C15 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +JR8 C20 C(C[5a]C[5a]2)(H)3 +JR8 C16 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +JR8 C19 C(C[5a]C[5a]2)(H)3 +JR8 C22 C(C[5a]C[5a]2)(H)3 +JR8 C17 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +JR8 C18 C(C[5a]C[5a]2)(H)3 +JR8 CL1 Cl(NCC) +JR8 N1 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +JR8 C1 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|O<2>,2|C<3>} +JR8 C2 C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +JR8 C5 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CNO){1|C<3>,1|H<1>,1|O<2>} +JR8 O5 O(C[6a]C[6a]2)(H) +JR8 C3 C[6a](C[6a]C[6a]H)2(OH){1|C<3>,1|H<1>,1|N<2>} +JR8 C4 C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +JR8 S1 S(C[6a]C[6a]2)(NHH)(O)2 +JR8 C25 C(C[6a]C[6a]2)(CCHH)(H)2 +JR8 C10 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +JR8 O2 O(SC[6a]NO) +JR8 C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +JR8 C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +JR8 C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +JR8 C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +JR8 C23 C(CCHH)(NClC)(H)2 +JR8 C24 C(CC[6a]HH)(CHHN)(H)2 +JR8 N3 N(SC[6a]OO)(H)2 +JR8 C7 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +JR8 N2 N(CC[6a]O)(CCHH)(Cl) +JR8 C6 C(C[6a]C[6a]N[6a])(NClC)(O) +JR8 O3 O(CC[6a]N) +JR8 H1 H(CC[5a]HH) +JR8 H2 H(CC[5a]HH) +JR8 H3 H(CC[5a]HH) +JR8 H4 H(CC[5a]HH) +JR8 H5 H(CC[5a]HH) +JR8 H6 H(CC[5a]HH) +JR8 H7 H(CC[5a]HH) +JR8 H8 H(CC[5a]HH) +JR8 H9 H(CC[5a]HH) +JR8 H10 H(CC[5a]HH) +JR8 H11 H(CC[5a]HH) +JR8 H12 H(CC[5a]HH) +JR8 H13 H(CC[5a]HH) +JR8 H14 H(CC[5a]HH) +JR8 H15 H(CC[5a]HH) +JR8 H16 H(C[6a]C[6a]N[6a]) +JR8 H17 H(C[6a]C[6a]2) +JR8 H18 H(OC[6a]) +JR8 H19 H(C[6a]C[6a]2) +JR8 H20 H(CC[6a]CH) +JR8 H21 H(CC[6a]CH) +JR8 H22 H(C[6a]C[6a]2) +JR8 H23 H(C[6a]C[6a]2) +JR8 H24 H(C[6a]C[6a]2) +JR8 H25 H(C[6a]C[6a]2) +JR8 H26 H(CCHN) +JR8 H27 H(CCHN) +JR8 H28 H(CCCH) +JR8 H29 H(CCCH) +JR8 H30 H(NHS) +JR8 H31 H(NHS) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +JR8 C13 IR1 SINGLE n 2.18 0.03 2.18 0.03 +JR8 C14 IR1 SINGLE n 2.18 0.03 2.18 0.03 +JR8 C15 IR1 SINGLE n 2.18 0.03 2.18 0.03 +JR8 C16 IR1 SINGLE n 2.18 0.03 2.18 0.03 +JR8 C17 IR1 SINGLE n 2.18 0.03 2.18 0.03 +JR8 IR1 N1 SINGLE n 1.98 0.03 1.98 0.03 +JR8 IR1 N2 SINGLE n 1.98 0.02 1.98 0.02 +JR8 O1 S1 DOUBLE n 1.426 0.0100 1.426 0.0100 +JR8 C13 C14 DOUBLE y 1.404 0.0200 1.404 0.0200 +JR8 C13 C22 SINGLE n 1.500 0.0100 1.500 0.0100 +JR8 C13 C17 SINGLE y 1.404 0.0200 1.404 0.0200 +JR8 C14 C21 SINGLE n 1.500 0.0100 1.500 0.0100 +JR8 C14 C15 SINGLE y 1.404 0.0200 1.404 0.0200 +JR8 C15 C20 SINGLE n 1.500 0.0100 1.500 0.0100 +JR8 C15 C16 SINGLE y 1.404 0.0200 1.404 0.0200 +JR8 C16 C19 SINGLE n 1.500 0.0100 1.500 0.0100 +JR8 C16 C17 DOUBLE y 1.404 0.0200 1.404 0.0200 +JR8 C17 C18 SINGLE n 1.500 0.0100 1.500 0.0100 +JR8 N1 C1 DOUBLE y 1.342 0.0100 1.342 0.0100 +JR8 N1 C5 SINGLE y 1.340 0.0103 1.340 0.0103 +JR8 C1 C2 SINGLE y 1.385 0.0122 1.385 0.0122 +JR8 C2 C3 DOUBLE y 1.421 0.0100 1.421 0.0100 +JR8 C5 C4 DOUBLE y 1.386 0.0164 1.386 0.0164 +JR8 C5 C6 SINGLE n 1.503 0.0100 1.503 0.0100 +JR8 O5 C3 SINGLE n 1.365 0.0127 1.365 0.0127 +JR8 C3 C4 SINGLE y 1.405 0.0100 1.405 0.0100 +JR8 S1 C10 SINGLE n 1.767 0.0100 1.767 0.0100 +JR8 S1 O2 DOUBLE n 1.426 0.0100 1.426 0.0100 +JR8 S1 N3 SINGLE n 1.602 0.0108 1.602 0.0108 +JR8 C25 C24 SINGLE n 1.532 0.0100 1.532 0.0100 +JR8 C25 C7 SINGLE n 1.510 0.0105 1.510 0.0105 +JR8 C10 C11 DOUBLE y 1.387 0.0100 1.387 0.0100 +JR8 C10 C9 SINGLE y 1.387 0.0100 1.387 0.0100 +JR8 C11 C12 SINGLE y 1.382 0.0100 1.382 0.0100 +JR8 C12 C7 DOUBLE y 1.390 0.0116 1.390 0.0116 +JR8 C9 C8 DOUBLE y 1.382 0.0100 1.382 0.0100 +JR8 C8 C7 SINGLE y 1.390 0.0116 1.390 0.0116 +JR8 C23 C24 SINGLE n 1.520 0.0200 1.520 0.0200 +JR8 C23 N2 SINGLE n 1.461 0.0102 1.461 0.0102 +JR8 N2 C6 SINGLE n 1.346 0.0200 1.346 0.0200 +JR8 C6 O3 DOUBLE n 1.229 0.0158 1.229 0.0158 +JR8 CL1 N2 SINGLE n 1.730 0.0128 1.730 0.0128 +JR8 C21 H1 SINGLE n 1.092 0.0100 0.971 0.0135 +JR8 C21 H2 SINGLE n 1.092 0.0100 0.971 0.0135 +JR8 C21 H3 SINGLE n 1.092 0.0100 0.971 0.0135 +JR8 C20 H4 SINGLE n 1.092 0.0100 0.971 0.0135 +JR8 C20 H5 SINGLE n 1.092 0.0100 0.971 0.0135 +JR8 C20 H6 SINGLE n 1.092 0.0100 0.971 0.0135 +JR8 C19 H7 SINGLE n 1.092 0.0100 0.971 0.0135 +JR8 C19 H8 SINGLE n 1.092 0.0100 0.971 0.0135 +JR8 C19 H9 SINGLE n 1.092 0.0100 0.971 0.0135 +JR8 C22 H10 SINGLE n 1.092 0.0100 0.971 0.0135 +JR8 C22 H11 SINGLE n 1.092 0.0100 0.971 0.0135 +JR8 C22 H12 SINGLE n 1.092 0.0100 0.971 0.0135 +JR8 C18 H13 SINGLE n 1.092 0.0100 0.971 0.0135 +JR8 C18 H14 SINGLE n 1.092 0.0100 0.971 0.0135 +JR8 C18 H15 SINGLE n 1.092 0.0100 0.971 0.0135 +JR8 C1 H16 SINGLE n 1.085 0.0150 0.947 0.0177 +JR8 C2 H17 SINGLE n 1.085 0.0150 0.941 0.0125 +JR8 O5 H18 SINGLE n 0.966 0.0059 0.858 0.0200 +JR8 C4 H19 SINGLE n 1.085 0.0150 0.945 0.0100 +JR8 C25 H20 SINGLE n 1.092 0.0100 0.979 0.0139 +JR8 C25 H21 SINGLE n 1.092 0.0100 0.979 0.0139 +JR8 C11 H22 SINGLE n 1.085 0.0150 0.937 0.0168 +JR8 C12 H23 SINGLE n 1.085 0.0150 0.944 0.0143 +JR8 C9 H24 SINGLE n 1.085 0.0150 0.937 0.0168 +JR8 C8 H25 SINGLE n 1.085 0.0150 0.944 0.0143 +JR8 C23 H26 SINGLE n 1.092 0.0100 0.981 0.0165 +JR8 C23 H27 SINGLE n 1.092 0.0100 0.981 0.0165 +JR8 C24 H28 SINGLE n 1.092 0.0100 0.982 0.0161 +JR8 C24 H29 SINGLE n 1.092 0.0100 0.982 0.0161 +JR8 N3 H30 SINGLE n 1.018 0.0520 0.860 0.0200 +JR8 N3 H31 SINGLE n 1.018 0.0520 0.860 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +JR8 IR1 N1 C1 121.8715 5.0 +JR8 IR1 N1 C5 121.8715 5.0 +JR8 IR1 N2 C23 109.47 5.0 +JR8 IR1 N2 C6 109.47 5.0 +JR8 IR1 N2 CL1 109.47 5.0 +JR8 C14 C13 C22 126.000 3.00 +JR8 C14 C13 C17 108.000 1.50 +JR8 C22 C13 C17 126.000 3.00 +JR8 C13 C14 C21 126.000 3.00 +JR8 C13 C14 C15 108.000 1.50 +JR8 C21 C14 C15 126.000 3.00 +JR8 C14 C21 H1 109.590 1.50 +JR8 C14 C21 H2 109.590 1.50 +JR8 C14 C21 H3 109.590 1.50 +JR8 H1 C21 H2 109.322 1.87 +JR8 H1 C21 H3 109.322 1.87 +JR8 H2 C21 H3 109.322 1.87 +JR8 C14 C15 C20 126.000 3.00 +JR8 C14 C15 C16 108.000 1.50 +JR8 C20 C15 C16 126.000 3.00 +JR8 C15 C20 H4 109.590 1.50 +JR8 C15 C20 H5 109.590 1.50 +JR8 C15 C20 H6 109.590 1.50 +JR8 H4 C20 H5 109.322 1.87 +JR8 H4 C20 H6 109.322 1.87 +JR8 H5 C20 H6 109.322 1.87 +JR8 C15 C16 C19 126.000 3.00 +JR8 C15 C16 C17 108.000 1.50 +JR8 C19 C16 C17 126.000 3.00 +JR8 C16 C19 H7 109.590 1.50 +JR8 C16 C19 H8 109.590 1.50 +JR8 C16 C19 H9 109.590 1.50 +JR8 H7 C19 H8 109.322 1.87 +JR8 H7 C19 H9 109.322 1.87 +JR8 H8 C19 H9 109.322 1.87 +JR8 C13 C22 H10 109.590 1.50 +JR8 C13 C22 H11 109.590 1.50 +JR8 C13 C22 H12 109.590 1.50 +JR8 H10 C22 H11 109.322 1.87 +JR8 H10 C22 H12 109.322 1.87 +JR8 H11 C22 H12 109.322 1.87 +JR8 C13 C17 C16 108.000 1.50 +JR8 C13 C17 C18 126.000 3.00 +JR8 C16 C17 C18 126.000 3.00 +JR8 C17 C18 H13 109.590 1.50 +JR8 C17 C18 H14 109.590 1.50 +JR8 C17 C18 H15 109.590 1.50 +JR8 H13 C18 H14 109.322 1.87 +JR8 H13 C18 H15 109.322 1.87 +JR8 H14 C18 H15 109.322 1.87 +JR8 C1 N1 C5 116.257 1.50 +JR8 N1 C1 C2 123.913 1.50 +JR8 N1 C1 H16 117.931 1.50 +JR8 C2 C1 H16 118.155 1.50 +JR8 C1 C2 C3 118.225 1.50 +JR8 C1 C2 H17 121.911 1.50 +JR8 C3 C2 H17 119.864 2.21 +JR8 N1 C5 C4 123.806 1.50 +JR8 N1 C5 C6 116.960 1.50 +JR8 C4 C5 C6 119.234 1.50 +JR8 C3 O5 H18 109.970 3.00 +JR8 C2 C3 O5 119.987 3.00 +JR8 C2 C3 C4 119.613 1.50 +JR8 O5 C3 C4 120.400 3.00 +JR8 C5 C4 C3 118.186 1.50 +JR8 C5 C4 H19 121.167 1.50 +JR8 C3 C4 H19 120.647 1.50 +JR8 O1 S1 C10 107.403 1.50 +JR8 O1 S1 O2 119.006 1.50 +JR8 O1 S1 N3 107.150 1.50 +JR8 C10 S1 O2 107.403 1.50 +JR8 C10 S1 N3 108.409 1.50 +JR8 O2 S1 N3 107.150 1.50 +JR8 C24 C25 C7 112.935 2.99 +JR8 C24 C25 H20 108.848 1.50 +JR8 C24 C25 H21 108.848 1.50 +JR8 C7 C25 H20 108.886 1.50 +JR8 C7 C25 H21 108.886 1.50 +JR8 H20 C25 H21 107.667 2.49 +JR8 S1 C10 C11 119.751 1.50 +JR8 S1 C10 C9 119.751 1.50 +JR8 C11 C10 C9 120.498 1.50 +JR8 C10 C11 C12 119.420 1.50 +JR8 C10 C11 H22 120.231 1.50 +JR8 C12 C11 H22 120.348 1.50 +JR8 C11 C12 C7 121.323 1.50 +JR8 C11 C12 H23 119.265 1.50 +JR8 C7 C12 H23 119.412 1.50 +JR8 C10 C9 C8 119.420 1.50 +JR8 C10 C9 H24 120.231 1.50 +JR8 C8 C9 H24 120.348 1.50 +JR8 C9 C8 C7 121.323 1.50 +JR8 C9 C8 H25 119.265 1.50 +JR8 C7 C8 H25 119.412 1.50 +JR8 C24 C23 N2 111.845 3.00 +JR8 C24 C23 H26 109.155 1.50 +JR8 C24 C23 H27 109.155 1.50 +JR8 N2 C23 H26 109.376 1.50 +JR8 N2 C23 H27 109.376 1.50 +JR8 H26 C23 H27 108.003 1.50 +JR8 C25 C24 C23 112.787 1.91 +JR8 C25 C24 H28 109.379 1.50 +JR8 C25 C24 H29 109.379 1.50 +JR8 C23 C24 H28 108.801 1.50 +JR8 C23 C24 H29 108.801 1.50 +JR8 H28 C24 H29 108.192 1.50 +JR8 S1 N3 H30 113.417 3.00 +JR8 S1 N3 H31 113.417 3.00 +JR8 H30 N3 H31 116.246 3.00 +JR8 C25 C7 C12 120.992 1.50 +JR8 C25 C7 C8 120.992 1.50 +JR8 C12 C7 C8 118.016 1.50 +JR8 C23 N2 C6 120.836 1.50 +JR8 C23 N2 CL1 109.471 3.00 +JR8 C6 N2 CL1 109.471 3.00 +JR8 C5 C6 N2 116.707 3.00 +JR8 C5 C6 O3 121.135 1.50 +JR8 N2 C6 O3 122.158 2.63 +JR8 C13 IR1 C14 38.63 0.82 +JR8 C13 IR1 C15 64.51 0.8 +JR8 C13 IR1 C16 64.45 0.73 +JR8 C13 IR1 C17 38.3 0.55 +JR8 C13 IR1 N1 157.59 16.69 +JR8 C13 IR1 N2 111.18 8.28 +JR8 C14 IR1 C15 38.47 0.75 +JR8 C14 IR1 C16 64.41 0.71 +JR8 C14 IR1 C17 64.44 0.72 +JR8 C14 IR1 N1 123.99 13.48 +JR8 C14 IR1 N2 136.44 16.27 +JR8 C15 IR1 C16 38.4 0.68 +JR8 C15 IR1 C17 64.5 0.78 +JR8 C15 IR1 N1 108.39 5.62 +JR8 C15 IR1 N2 161.24 12.3 +JR8 C16 IR1 C17 38.66 0.82 +JR8 C16 IR1 N1 121.73 12.82 +JR8 C16 IR1 N2 139.76 16.31 +JR8 C17 IR1 N1 154.76 16.68 +JR8 C17 IR1 N2 112.66 9.28 +JR8 N1 IR1 N2 79.03 2.46 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +JR8 const_0 C2 C1 N1 C5 0.000 0.0 1 +JR8 const_1 C6 C5 N1 C1 180.000 0.0 1 +JR8 const_2 N1 C1 C2 C3 0.000 0.0 1 +JR8 const_3 C1 C2 C3 O5 180.000 0.0 1 +JR8 const_4 C3 C4 C5 C6 180.000 0.0 1 +JR8 sp2_sp2_1 N1 C5 C6 N2 0.000 5.0 2 +JR8 sp2_sp2_2 C2 C3 O5 H18 180.000 5.0 2 +JR8 const_5 O5 C3 C4 C5 180.000 0.0 1 +JR8 sp2_sp3_1 C11 C10 S1 O1 150.000 20.0 6 +JR8 sp3_sp3_1 H30 N3 S1 O1 -60.000 10.0 3 +JR8 const_6 C22 C13 C14 C21 0.000 0.0 1 +JR8 sp2_sp3_2 C14 C13 C22 H10 150.000 20.0 6 +JR8 const_7 C22 C13 C17 C18 0.000 0.0 1 +JR8 sp3_sp3_2 C23 C24 C25 C7 180.000 10.0 3 +JR8 sp2_sp3_3 C12 C7 C25 C24 -90.000 20.0 6 +JR8 const_8 S1 C10 C11 C12 180.000 0.0 1 +JR8 const_9 S1 C10 C9 C8 180.000 0.0 1 +JR8 const_10 C10 C11 C12 C7 0.000 0.0 1 +JR8 const_11 C11 C12 C7 C25 180.000 0.0 1 +JR8 const_12 C7 C8 C9 C10 0.000 0.0 1 +JR8 const_13 C25 C7 C8 C9 180.000 0.0 1 +JR8 sp3_sp3_3 N2 C23 C24 C25 180.000 10.0 3 +JR8 sp3_sp3_4 C6 N2 C23 C24 120.000 10.0 6 +JR8 sp2_sp3_4 C13 C14 C21 H1 150.000 20.0 6 +JR8 const_14 C21 C14 C15 C20 0.000 0.0 1 +JR8 sp2_sp3_5 O3 C6 N2 C23 0.000 20.0 2 +JR8 sp2_sp3_6 C14 C15 C20 H4 150.000 20.0 6 +JR8 const_15 C20 C15 C16 C19 0.000 0.0 1 +JR8 sp2_sp3_7 C15 C16 C19 H7 150.000 20.0 6 +JR8 const_16 C19 C16 C17 C18 0.000 0.0 1 +JR8 sp2_sp3_8 C13 C17 C18 H13 150.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +JR8 chir_1 S1 O1 O2 N3 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +JR8 plan-5 IR1 0.060 +JR8 plan-5 N1 0.060 +JR8 plan-5 C1 0.060 +JR8 plan-5 C5 0.060 +JR8 plan-1 C1 0.020 +JR8 plan-1 C2 0.020 +JR8 plan-1 C3 0.020 +JR8 plan-1 C4 0.020 +JR8 plan-1 C5 0.020 +JR8 plan-1 C6 0.020 +JR8 plan-1 H16 0.020 +JR8 plan-1 H17 0.020 +JR8 plan-1 H19 0.020 +JR8 plan-1 N1 0.020 +JR8 plan-1 O5 0.020 +JR8 plan-2 C13 0.020 +JR8 plan-2 C14 0.020 +JR8 plan-2 C15 0.020 +JR8 plan-2 C16 0.020 +JR8 plan-2 C17 0.020 +JR8 plan-2 C18 0.020 +JR8 plan-2 C19 0.020 +JR8 plan-2 C20 0.020 +JR8 plan-2 C21 0.020 +JR8 plan-2 C22 0.020 +JR8 plan-3 C10 0.020 +JR8 plan-3 C11 0.020 +JR8 plan-3 C12 0.020 +JR8 plan-3 C25 0.020 +JR8 plan-3 C7 0.020 +JR8 plan-3 C8 0.020 +JR8 plan-3 C9 0.020 +JR8 plan-3 H22 0.020 +JR8 plan-3 H23 0.020 +JR8 plan-3 H24 0.020 +JR8 plan-3 H25 0.020 +JR8 plan-3 S1 0.020 +JR8 plan-4 C5 0.020 +JR8 plan-4 C6 0.020 +JR8 plan-4 N2 0.020 +JR8 plan-4 O3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JR8 ring-1 N1 YES +JR8 ring-1 C1 YES +JR8 ring-1 C2 YES +JR8 ring-1 C5 YES +JR8 ring-1 C3 YES +JR8 ring-1 C4 YES +JR8 ring-2 C13 YES +JR8 ring-2 C14 YES +JR8 ring-2 C15 YES +JR8 ring-2 C16 YES +JR8 ring-2 C17 YES +JR8 ring-3 C10 YES +JR8 ring-3 C11 YES +JR8 ring-3 C12 YES +JR8 ring-3 C9 YES +JR8 ring-3 C8 YES +JR8 ring-3 C7 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JR8 acedrg 311 'dictionary generator' +JR8 'acedrg_database' 12 'data source' +JR8 rdkit 2019.09.1 'Chemoinformatics tool' +JR8 servalcat 0.4.93 'optimization tool' +JR8 metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/JSC.cif b/j/JSC.cif new file mode 100644 index 000000000..9d4b95a4d --- /dev/null +++ b/j/JSC.cif @@ -0,0 +1,488 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +JSC JSC . NON-POLYMER 54 31 . + +data_comp_JSC +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +JSC RU RU RU RU 3.00 -7.059 13.120 -38.805 +JSC C11 C11 C CR15 0 -6.301 13.675 -36.851 +JSC C12 C12 C CR15 0 -5.305 13.855 -37.756 +JSC C13 C13 C CSP -2 -5.724 14.824 -38.673 +JSC C14 C14 C CR15 0 -7.009 15.233 -38.306 +JSC C15 C15 C CR15 0 -7.368 14.539 -37.197 +JSC C16 C16 C CR15 0 -6.709 11.265 -39.876 +JSC C17 C17 C CR15 0 -7.734 11.061 -38.935 +JSC C18 C18 C CR5 -1 -8.808 11.902 -39.250 +JSC C19 C19 C CR15 0 -8.451 12.628 -40.398 +JSC C20 C20 C CR15 0 -7.155 12.241 -40.788 +JSC C24 C24 C C 0 -10.060 11.944 -38.471 +JSC C25 C25 C CH2 0 -11.198 12.865 -38.861 +JSC C26 C26 C CH2 0 -12.118 13.287 -37.716 +JSC C27 C27 C C 0 -11.449 14.080 -36.610 +JSC O28 O28 O O 0 -10.193 11.201 -37.509 +JSC O29 O29 O O 0 -10.983 15.206 -36.854 +JSC N30 N30 N NH1 0 -11.387 13.516 -35.385 +JSC C31 C31 C CH1 0 -10.842 14.170 -34.197 +JSC C32 C32 C C 0 -9.310 14.012 -34.159 +JSC N33 N33 N N31 0 -12.972 13.976 -32.883 +JSC C34 C34 C CH1 0 -11.521 13.712 -32.882 +JSC O38 O38 O O 0 -8.827 12.867 -34.324 +JSC S49 S49 S S2 0 -10.848 14.584 -31.417 +JSC C50 C50 C CT 0 -12.506 15.112 -30.791 +JSC C51 C51 C CH1 0 -13.357 15.172 -32.113 +JSC C52 C52 C CH3 0 -12.315 16.479 -30.137 +JSC C53 C53 C CH3 0 -12.926 14.074 -29.747 +JSC C63 C63 C C 0 -14.883 15.215 -31.896 +JSC O64 O64 O O 0 -15.534 14.144 -31.920 +JSC O65 O65 O OC -1 -15.373 16.352 -31.710 +JSC O67 O67 O OC -1 -8.632 15.047 -33.962 +JSC H60 H60 H H 0 -6.284 13.079 -36.123 +JSC H61 H61 H H 0 -4.479 13.402 -37.757 +JSC H62 H62 H H 0 -7.539 15.877 -38.744 +JSC H63 H63 H H 0 -8.186 14.621 -36.742 +JSC H64 H64 H H 0 -5.876 10.828 -39.894 +JSC H65 H65 H H 0 -7.707 10.461 -38.208 +JSC H66 H66 H H 0 -8.985 13.270 -40.835 +JSC H67 H67 H H 0 -6.674 12.575 -41.524 +JSC H10 H10 H H 0 -11.738 12.419 -39.547 +JSC H11 H11 H H 0 -10.822 13.674 -39.268 +JSC H12 H12 H H 0 -12.528 12.482 -37.342 +JSC H13 H13 H H 0 -12.837 13.831 -38.096 +JSC H14 H14 H H 0 -11.674 12.691 -35.308 +JSC H15 H15 H H 0 -11.028 15.141 -34.268 +JSC H16 H16 H H 0 -13.452 13.258 -32.700 +JSC H18 H18 H H 0 -11.360 12.745 -32.752 +JSC H19 H19 H H 0 -13.099 15.969 -32.636 +JSC H20 H20 H H 0 -13.164 16.797 -29.781 +JSC H21 H21 H H 0 -11.985 17.116 -30.797 +JSC H22 H22 H H 0 -11.666 16.411 -29.412 +JSC H23 H23 H H 0 -12.240 14.002 -29.058 +JSC H24 H24 H H 0 -13.037 13.206 -30.176 +JSC H25 H25 H H 0 -13.770 14.338 -29.337 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JSC C11 C[5a](C[5a]C[5a]H)2(H){1|H<1>} +JSC C12 C[5a](C[5a]C[5a]H)(C[5a]C[5a])(H){2|H<1>} +JSC C13 C[5a](C[5a]C[5a]H)2{2|H<1>} +JSC C14 C[5a](C[5a]C[5a]H)(C[5a]C[5a])(H){2|H<1>} +JSC C15 C[5a](C[5a]C[5a]H)2(H){1|H<1>} +JSC C16 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +JSC C17 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +JSC C18 C[5a](C[5a]C[5a]H)2(CCO){2|H<1>} +JSC C19 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +JSC C20 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +JSC C24 C(C[5a]C[5a]2)(CCHH)(O) +JSC C25 C(CC[5a]O)(CCHH)(H)2 +JSC C26 C(CCHH)(CNO)(H)2 +JSC C27 C(CCHH)(NCH)(O) +JSC O28 O(CC[5a]C) +JSC O29 O(CCN) +JSC N30 N(CC[5]CH)(CCO)(H) +JSC C31 C(C[5]N[5]S[5]H)(COO)(NCH)(H) +JSC C32 C(CC[5]HN)(O)2 +JSC N33 N[5](C[5]C[5]CH)(C[5]S[5]CH)(H){2|C<4>} +JSC C34 C[5](N[5]C[5]H)(S[5]C[5])(CCHN)(H){1|C<3>,1|H<1>,2|C<4>} +JSC O38 O(CCO) +JSC S49 S[5](C[5]C[5]CC)(C[5]N[5]CH){1|C<3>,2|H<1>} +JSC C50 C[5](C[5]N[5]CH)(S[5]C[5])(CH3)2{1|C<4>,2|H<1>} +JSC C51 C[5](C[5]S[5]CC)(N[5]C[5]H)(COO)(H){1|C<4>,1|H<1>} +JSC C52 C(C[5]C[5]S[5]C)(H)3 +JSC C53 C(C[5]C[5]S[5]C)(H)3 +JSC C63 C(C[5]C[5]N[5]H)(O)2 +JSC O64 O(CC[5]O) +JSC O65 O(CC[5]O) +JSC O67 O(CCO) +JSC H60 H(C[5a]C[5a]2) +JSC H61 H(C[5a]C[5a]2) +JSC H62 H(C[5a]C[5a]2) +JSC H63 H(C[5a]C[5a]2) +JSC H64 H(C[5a]C[5a]2) +JSC H65 H(C[5a]C[5a]2) +JSC H66 H(C[5a]C[5a]2) +JSC H67 H(C[5a]C[5a]2) +JSC H10 H(CCCH) +JSC H11 H(CCCH) +JSC H12 H(CCCH) +JSC H13 H(CCCH) +JSC H14 H(NCC) +JSC H15 H(CC[5]CN) +JSC H16 H(N[5]C[5]2) +JSC H18 H(C[5]N[5]S[5]C) +JSC H19 H(C[5]C[5]N[5]C) +JSC H20 H(CC[5]HH) +JSC H21 H(CC[5]HH) +JSC H22 H(CC[5]HH) +JSC H23 H(CC[5]HH) +JSC H24 H(CC[5]HH) +JSC H25 H(CC[5]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +JSC RU C11 SINGLE n 2.18 0.03 2.18 0.03 +JSC RU C12 SINGLE n 2.18 0.03 2.18 0.03 +JSC RU C13 SINGLE n 2.18 0.03 2.18 0.03 +JSC RU C14 SINGLE n 2.18 0.03 2.18 0.03 +JSC RU C15 SINGLE n 2.18 0.03 2.18 0.03 +JSC RU C16 SINGLE n 2.18 0.03 2.18 0.03 +JSC RU C17 SINGLE n 2.18 0.03 2.18 0.03 +JSC RU C18 SINGLE n 2.18 0.03 2.18 0.03 +JSC RU C19 SINGLE n 2.18 0.03 2.18 0.03 +JSC RU C20 SINGLE n 2.18 0.03 2.18 0.03 +JSC C11 C12 DOUBLE y 1.349 0.0200 1.349 0.0200 +JSC C11 C15 SINGLE y 1.411 0.0182 1.411 0.0182 +JSC C12 C13 SINGLE y 1.391 0.0200 1.391 0.0200 +JSC C13 C14 SINGLE y 1.391 0.0200 1.391 0.0200 +JSC C14 C15 DOUBLE y 1.349 0.0200 1.349 0.0200 +JSC C16 C17 DOUBLE y 1.404 0.0200 1.404 0.0200 +JSC C16 C20 SINGLE y 1.411 0.0182 1.411 0.0182 +JSC C17 C18 SINGLE y 1.390 0.0153 1.390 0.0153 +JSC C18 C19 SINGLE y 1.390 0.0153 1.390 0.0153 +JSC C18 C24 SINGLE n 1.469 0.0100 1.469 0.0100 +JSC C19 C20 DOUBLE y 1.404 0.0200 1.404 0.0200 +JSC C24 C25 SINGLE n 1.508 0.0100 1.508 0.0100 +JSC C24 O28 DOUBLE n 1.220 0.0100 1.220 0.0100 +JSC C25 C26 SINGLE n 1.525 0.0100 1.525 0.0100 +JSC C26 C27 SINGLE n 1.511 0.0100 1.511 0.0100 +JSC C27 O29 DOUBLE n 1.234 0.0183 1.234 0.0183 +JSC C27 N30 SINGLE n 1.337 0.0112 1.337 0.0112 +JSC N30 C31 SINGLE n 1.455 0.0100 1.455 0.0100 +JSC C31 C32 SINGLE n 1.538 0.0100 1.538 0.0100 +JSC C31 C34 SINGLE n 1.542 0.0138 1.542 0.0138 +JSC C32 O38 DOUBLE n 1.252 0.0173 1.252 0.0173 +JSC C32 O67 SINGLE n 1.252 0.0173 1.252 0.0173 +JSC N33 C34 SINGLE n 1.467 0.0155 1.467 0.0155 +JSC N33 C51 SINGLE n 1.466 0.0100 1.466 0.0100 +JSC C34 S49 SINGLE n 1.830 0.0143 1.830 0.0143 +JSC S49 C50 SINGLE n 1.853 0.0132 1.853 0.0132 +JSC C50 C51 SINGLE n 1.550 0.0176 1.550 0.0176 +JSC C50 C52 SINGLE n 1.523 0.0100 1.523 0.0100 +JSC C50 C53 SINGLE n 1.523 0.0100 1.523 0.0100 +JSC C51 C63 SINGLE n 1.536 0.0100 1.536 0.0100 +JSC C63 O64 DOUBLE n 1.252 0.0117 1.252 0.0117 +JSC C63 O65 SINGLE n 1.252 0.0117 1.252 0.0117 +JSC C11 H60 SINGLE n 1.085 0.0150 0.941 0.0156 +JSC C12 H61 SINGLE n 1.085 0.0150 0.942 0.0200 +JSC C14 H62 SINGLE n 1.085 0.0150 0.942 0.0200 +JSC C15 H63 SINGLE n 1.085 0.0150 0.941 0.0156 +JSC C16 H64 SINGLE n 1.085 0.0150 0.941 0.0156 +JSC C17 H65 SINGLE n 1.085 0.0150 0.943 0.0157 +JSC C19 H66 SINGLE n 1.085 0.0150 0.943 0.0157 +JSC C20 H67 SINGLE n 1.085 0.0150 0.941 0.0156 +JSC C25 H10 SINGLE n 1.092 0.0100 0.981 0.0125 +JSC C25 H11 SINGLE n 1.092 0.0100 0.981 0.0125 +JSC C26 H12 SINGLE n 1.092 0.0100 0.978 0.0151 +JSC C26 H13 SINGLE n 1.092 0.0100 0.978 0.0151 +JSC N30 H14 SINGLE n 1.013 0.0120 0.872 0.0200 +JSC C31 H15 SINGLE n 1.092 0.0100 0.991 0.0200 +JSC N33 H16 SINGLE n 1.018 0.0520 0.879 0.0200 +JSC C34 H18 SINGLE n 1.092 0.0100 0.989 0.0144 +JSC C51 H19 SINGLE n 1.092 0.0100 0.987 0.0114 +JSC C52 H20 SINGLE n 1.092 0.0100 0.974 0.0132 +JSC C52 H21 SINGLE n 1.092 0.0100 0.974 0.0132 +JSC C52 H22 SINGLE n 1.092 0.0100 0.974 0.0132 +JSC C53 H23 SINGLE n 1.092 0.0100 0.974 0.0132 +JSC C53 H24 SINGLE n 1.092 0.0100 0.974 0.0132 +JSC C53 H25 SINGLE n 1.092 0.0100 0.974 0.0132 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +JSC C12 C11 C15 108.279 3.00 +JSC C12 C11 H60 125.737 3.00 +JSC C15 C11 H60 125.984 2.30 +JSC C11 C12 C13 107.814 3.00 +JSC C11 C12 H61 125.643 3.00 +JSC C13 C12 H61 126.543 1.50 +JSC C12 C13 C14 107.814 3.00 +JSC C13 C14 C15 107.814 3.00 +JSC C13 C14 H62 126.543 1.50 +JSC C15 C14 H62 125.643 3.00 +JSC C11 C15 C14 108.279 3.00 +JSC C11 C15 H63 125.984 2.30 +JSC C14 C15 H63 125.737 3.00 +JSC C17 C16 C20 108.006 1.50 +JSC C17 C16 H64 125.997 2.30 +JSC C20 C16 H64 125.997 2.30 +JSC C16 C17 C18 108.153 1.50 +JSC C16 C17 H65 126.343 2.30 +JSC C18 C17 H65 125.505 3.00 +JSC C17 C18 C19 107.682 2.33 +JSC C17 C18 C24 126.159 3.00 +JSC C19 C18 C24 126.159 3.00 +JSC C18 C19 C20 108.153 1.50 +JSC C18 C19 H66 125.505 3.00 +JSC C20 C19 H66 126.343 2.30 +JSC C16 C20 C19 108.006 1.50 +JSC C16 C20 H67 125.997 2.30 +JSC C19 C20 H67 125.997 2.30 +JSC C18 C24 C25 119.198 3.00 +JSC C18 C24 O28 120.486 1.50 +JSC C25 C24 O28 120.316 3.00 +JSC C24 C25 C26 113.239 1.50 +JSC C24 C25 H10 108.902 1.50 +JSC C24 C25 H11 108.902 1.50 +JSC C26 C25 H10 108.912 1.50 +JSC C26 C25 H11 108.912 1.50 +JSC H10 C25 H11 107.610 1.50 +JSC C25 C26 C27 112.594 3.00 +JSC C25 C26 H12 108.258 1.50 +JSC C25 C26 H13 108.258 1.50 +JSC C27 C26 H12 108.933 1.50 +JSC C27 C26 H13 108.933 1.50 +JSC H12 C26 H13 107.827 1.56 +JSC C26 C27 O29 121.487 1.50 +JSC C26 C27 N30 115.965 2.17 +JSC O29 C27 N30 122.549 1.64 +JSC C27 N30 C31 121.759 2.99 +JSC C27 N30 H14 118.771 3.00 +JSC C31 N30 H14 119.471 1.50 +JSC N30 C31 C32 111.403 3.00 +JSC N30 C31 C34 111.439 3.00 +JSC N30 C31 H15 108.195 1.50 +JSC C32 C31 C34 112.827 3.00 +JSC C32 C31 H15 107.983 3.00 +JSC C34 C31 H15 108.547 2.85 +JSC C31 C32 O38 117.328 3.00 +JSC C31 C32 O67 117.328 3.00 +JSC O38 C32 O67 125.345 3.00 +JSC C34 N33 C51 108.354 3.00 +JSC C34 N33 H16 114.363 3.00 +JSC C51 N33 H16 114.056 3.00 +JSC C31 C34 N33 111.860 3.00 +JSC C31 C34 S49 111.664 3.00 +JSC C31 C34 H18 109.960 1.50 +JSC N33 C34 S49 106.148 2.71 +JSC N33 C34 H18 110.462 1.67 +JSC S49 C34 H18 110.291 3.00 +JSC C34 S49 C50 92.263 3.00 +JSC S49 C50 C51 106.697 3.00 +JSC S49 C50 C52 110.358 2.57 +JSC S49 C50 C53 110.358 2.57 +JSC C51 C50 C52 113.530 3.00 +JSC C51 C50 C53 113.530 3.00 +JSC C52 C50 C53 110.552 1.50 +JSC N33 C51 C50 103.539 3.00 +JSC N33 C51 C63 110.513 1.50 +JSC N33 C51 H19 109.310 1.50 +JSC C50 C51 C63 112.316 3.00 +JSC C50 C51 H19 110.537 1.75 +JSC C63 C51 H19 109.588 1.50 +JSC C50 C52 H20 109.486 1.50 +JSC C50 C52 H21 109.486 1.50 +JSC C50 C52 H22 109.486 1.50 +JSC H20 C52 H21 109.345 1.79 +JSC H20 C52 H22 109.345 1.79 +JSC H21 C52 H22 109.345 1.79 +JSC C50 C53 H23 109.486 1.50 +JSC C50 C53 H24 109.486 1.50 +JSC C50 C53 H25 109.486 1.50 +JSC H23 C53 H24 109.345 1.79 +JSC H23 C53 H25 109.345 1.79 +JSC H24 C53 H25 109.345 1.79 +JSC C51 C63 O64 117.202 3.00 +JSC C51 C63 O65 117.202 3.00 +JSC O64 C63 O65 125.597 1.52 +JSC C18 RU C19 38.46 3.6 +JSC C18 RU C11 126.2 5.73 +JSC C18 RU C12 159.59 6.97 +JSC C18 RU C13 159.59 6.97 +JSC C18 RU C15 112.14 3.9 +JSC C18 RU C16 64.37 3.07 +JSC C18 RU C17 38.46 3.6 +JSC C18 RU C20 64.37 3.07 +JSC C18 RU C14 126.2 5.73 +JSC C19 RU C11 159.59 6.97 +JSC C19 RU C12 159.59 6.97 +JSC C19 RU C13 126.2 5.73 +JSC C19 RU C15 126.2 5.73 +JSC C19 RU C16 64.37 3.07 +JSC C19 RU C17 64.37 3.07 +JSC C19 RU C20 38.46 3.6 +JSC C19 RU C14 112.14 3.9 +JSC C11 RU C12 38.46 3.6 +JSC C11 RU C13 64.37 3.07 +JSC C11 RU C15 38.46 3.6 +JSC C11 RU C16 126.2 5.73 +JSC C11 RU C17 112.14 3.9 +JSC C11 RU C20 159.59 6.97 +JSC C11 RU C14 64.37 3.07 +JSC C12 RU C13 38.46 3.6 +JSC C12 RU C15 64.37 3.07 +JSC C12 RU C16 112.14 3.9 +JSC C12 RU C17 126.2 5.73 +JSC C12 RU C20 126.2 5.73 +JSC C12 RU C14 64.37 3.07 +JSC C13 RU C15 64.37 3.07 +JSC C13 RU C16 126.2 5.73 +JSC C13 RU C17 159.59 6.97 +JSC C13 RU C20 112.14 3.9 +JSC C13 RU C14 38.46 3.6 +JSC C15 RU C16 159.59 6.97 +JSC C15 RU C17 126.2 5.73 +JSC C15 RU C20 159.59 6.97 +JSC C15 RU C14 38.46 3.6 +JSC C16 RU C17 38.46 3.6 +JSC C16 RU C20 38.46 3.6 +JSC C16 RU C14 159.59 6.97 +JSC C17 RU C20 64.37 3.07 +JSC C17 RU C14 159.59 6.97 +JSC C20 RU C14 126.2 5.73 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +JSC const_0 C15 C11 C12 C13 0.000 0.0 1 +JSC const_1 C12 C11 C15 C14 0.000 0.0 1 +JSC sp2_sp3_1 O28 C24 C25 C26 -60.000 20.0 6 +JSC sp3_sp3_1 C24 C25 C26 C27 180.000 10.0 3 +JSC sp2_sp3_2 O29 C27 C26 C25 120.000 20.0 6 +JSC sp2_sp2_1 C26 C27 N30 C31 180.000 5.0 2 +JSC sp2_sp3_3 C27 N30 C31 C32 0.000 20.0 6 +JSC sp2_sp3_4 O38 C32 C31 N30 0.000 20.0 6 +JSC sp3_sp3_2 N30 C31 C34 N33 180.000 10.0 3 +JSC sp3_sp3_3 C31 C34 N33 C51 -60.000 10.0 3 +JSC sp3_sp3_4 C63 C51 N33 C34 60.000 10.0 3 +JSC const_2 C14 C13 C12 C11 0.000 0.0 1 +JSC sp3_sp3_5 C31 C34 S49 C50 180.000 10.0 3 +JSC sp3_sp3_6 C52 C50 S49 C34 180.000 10.0 3 +JSC sp3_sp3_7 C52 C50 C51 C63 -60.000 10.0 3 +JSC sp3_sp3_8 C53 C50 C52 H20 -60.000 10.0 3 +JSC sp3_sp3_9 C52 C50 C53 H23 -60.000 10.0 3 +JSC sp2_sp3_5 O64 C63 C51 N33 0.000 20.0 6 +JSC const_3 C12 C13 C14 C15 0.000 0.0 1 +JSC const_4 C13 C14 C15 C11 0.000 0.0 1 +JSC const_5 C20 C16 C17 C18 0.000 0.0 1 +JSC const_6 C17 C16 C20 C19 0.000 0.0 1 +JSC const_7 C16 C17 C18 C24 180.000 0.0 1 +JSC sp2_sp2_2 C17 C18 C24 C25 180.000 5.0 2 +JSC const_8 C24 C18 C19 C20 180.000 0.0 1 +JSC const_9 C18 C19 C20 C16 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +JSC chir_1 C31 N30 C34 C32 negative +JSC chir_2 N33 C34 C51 H16 both +JSC chir_3 C34 S49 N33 C31 negative +JSC chir_4 C50 S49 C51 C52 both +JSC chir_5 C51 N33 C50 C63 positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +JSC plan-1 C11 0.020 +JSC plan-1 C12 0.020 +JSC plan-1 C13 0.020 +JSC plan-1 C14 0.020 +JSC plan-1 C15 0.020 +JSC plan-1 H60 0.020 +JSC plan-1 H61 0.020 +JSC plan-1 H62 0.020 +JSC plan-1 H63 0.020 +JSC plan-2 C16 0.020 +JSC plan-2 C17 0.020 +JSC plan-2 C18 0.020 +JSC plan-2 C19 0.020 +JSC plan-2 C20 0.020 +JSC plan-2 C24 0.020 +JSC plan-2 H64 0.020 +JSC plan-2 H65 0.020 +JSC plan-2 H66 0.020 +JSC plan-2 H67 0.020 +JSC plan-3 C18 0.020 +JSC plan-3 C24 0.020 +JSC plan-3 C25 0.020 +JSC plan-3 O28 0.020 +JSC plan-4 C26 0.020 +JSC plan-4 C27 0.020 +JSC plan-4 N30 0.020 +JSC plan-4 O29 0.020 +JSC plan-5 C27 0.020 +JSC plan-5 C31 0.020 +JSC plan-5 H14 0.020 +JSC plan-5 N30 0.020 +JSC plan-6 C31 0.020 +JSC plan-6 C32 0.020 +JSC plan-6 O38 0.020 +JSC plan-6 O67 0.020 +JSC plan-7 C51 0.020 +JSC plan-7 C63 0.020 +JSC plan-7 O64 0.020 +JSC plan-7 O65 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JSC ring-1 C11 YES +JSC ring-1 C12 YES +JSC ring-1 C13 YES +JSC ring-1 C14 YES +JSC ring-1 C15 YES +JSC ring-2 N33 NO +JSC ring-2 C34 NO +JSC ring-2 S49 NO +JSC ring-2 C50 NO +JSC ring-2 C51 NO +JSC ring-3 C16 YES +JSC ring-3 C17 YES +JSC ring-3 C18 YES +JSC ring-3 C19 YES +JSC ring-3 C20 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JSC acedrg 311 'dictionary generator' +JSC 'acedrg_database' 12 'data source' +JSC rdkit 2019.09.1 'Chemoinformatics tool' +JSC servalcat 0.4.93 'optimization tool' +JSC metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/JSD.cif b/j/JSD.cif new file mode 100644 index 000000000..80d1256ab --- /dev/null +++ b/j/JSD.cif @@ -0,0 +1,479 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +JSD JSD . NON-POLYMER 53 28 . + +data_comp_JSD +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +JSD RU RU RU RU 2.00 12.554 5.112 -10.752 +JSD C11 C11 C CR15 0 14.551 4.878 -11.581 +JSD C12 C12 C CR15 -1 14.651 5.043 -10.180 +JSD C13 C13 C CR15 0 13.971 3.968 -9.564 +JSD C14 C14 C CR15 0 13.451 3.138 -10.583 +JSD C15 C15 C CR15 0 13.809 3.700 -11.830 +JSD C16 C16 C CR15 0 11.476 6.806 -11.588 +JSD C17 C17 C CR15 0 10.742 5.631 -11.827 +JSD C18 C18 C CR5 -1 10.384 5.072 -10.592 +JSD C19 C19 C CR15 0 10.900 5.899 -9.588 +JSD C20 C20 C CR15 0 11.575 6.973 -10.194 +JSD C24 C24 C C 0 9.620 3.840 -10.322 +JSD C25 C25 C CH2 0 9.117 2.916 -11.407 +JSD C26 C26 C CH2 0 7.660 3.158 -11.791 +JSD C27 C27 C C 0 7.266 2.492 -13.093 +JSD O28 O28 O O 0 9.367 3.517 -9.172 +JSD O29 O29 O O 0 7.533 3.042 -14.171 +JSD N30 N30 N NH1 0 6.626 1.290 -13.020 +JSD C31 C31 C CH2 0 6.206 0.480 -14.162 +JSD N33 N33 N N31 0 3.751 0.443 -13.722 +JSD C34 C34 C CH1 0 4.960 -0.369 -13.954 +JSD S49 S49 S S2 0 5.110 -1.496 -12.518 +JSD C50 C50 C CT 0 3.383 -1.164 -11.936 +JSD C51 C51 C CH1 0 3.223 0.348 -12.351 +JSD C52 C52 C CH3 0 2.436 -2.183 -12.577 +JSD C53 C53 C CH3 0 3.415 -1.348 -10.418 +JSD C63 C63 C C 0 1.776 0.877 -12.286 +JSD O64 O64 O O 0 1.061 0.825 -13.313 +JSD O65 O65 O OC -1 1.415 1.338 -11.179 +JSD H31 H31 H H 0 14.915 5.451 -12.233 +JSD H32 H32 H H 0 15.093 5.745 -9.736 +JSD H33 H33 H H 0 13.881 3.829 -8.637 +JSD H34 H34 H H 0 12.953 2.350 -10.455 +JSD H35 H35 H H 0 13.592 3.352 -12.677 +JSD H46 H46 H H 0 11.835 7.379 -12.243 +JSD H47 H47 H H 0 10.525 5.279 -12.675 +JSD H49 H49 H H 0 10.806 5.754 -8.661 +JSD H50 H50 H H 0 12.012 7.677 -9.748 +JSD H10 H10 H H 0 9.213 1.989 -11.100 +JSD H11 H11 H H 0 9.679 3.022 -12.204 +JSD H12 H12 H H 0 7.518 4.122 -11.871 +JSD H13 H13 H H 0 7.090 2.828 -11.068 +JSD H14 H14 H H 0 6.462 0.953 -12.229 +JSD H15 H15 H H 0 6.949 -0.115 -14.412 +JSD H16 H16 H H 0 6.047 1.073 -14.931 +JSD H17 H17 H H 0 3.141 0.331 -14.350 +JSD H19 H19 H H 0 4.827 -0.936 -14.753 +JSD H20 H20 H H 0 3.784 0.913 -11.767 +JSD H21 H21 H H 0 2.743 -3.088 -12.380 +JSD H22 H22 H H 0 2.421 -2.055 -13.542 +JSD H23 H23 H H 0 1.535 -2.063 -12.226 +JSD H24 H24 H H 0 2.536 -1.153 -10.043 +JSD H25 H25 H H 0 4.072 -0.745 -10.026 +JSD H26 H26 H H 0 3.661 -2.267 -10.201 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JSD C11 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +JSD C12 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +JSD C13 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +JSD C14 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +JSD C15 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +JSD C16 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +JSD C17 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +JSD C18 C[5a](C[5a]C[5a]H)2(CCO){2|H<1>} +JSD C19 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +JSD C20 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +JSD C24 C(C[5a]C[5a]2)(CCHH)(O) +JSD C25 C(CC[5a]O)(CCHH)(H)2 +JSD C26 C(CCHH)(CNO)(H)2 +JSD C27 C(CCHH)(NCH)(O) +JSD O28 O(CC[5a]C) +JSD O29 O(CCN) +JSD N30 N(CC[5]HH)(CCO)(H) +JSD C31 C(C[5]N[5]S[5]H)(NCH)(H)2 +JSD N33 N[5](C[5]C[5]CH)(C[5]S[5]CH)(H){2|C<4>} +JSD C34 C[5](N[5]C[5]H)(S[5]C[5])(CHHN)(H){1|C<3>,1|H<1>,2|C<4>} +JSD S49 S[5](C[5]C[5]CC)(C[5]N[5]CH){1|C<3>,2|H<1>} +JSD C50 C[5](C[5]N[5]CH)(S[5]C[5])(CH3)2{1|C<4>,2|H<1>} +JSD C51 C[5](C[5]S[5]CC)(N[5]C[5]H)(COO)(H){1|C<4>,1|H<1>} +JSD C52 C(C[5]C[5]S[5]C)(H)3 +JSD C53 C(C[5]C[5]S[5]C)(H)3 +JSD C63 C(C[5]C[5]N[5]H)(O)2 +JSD O64 O(CC[5]O) +JSD O65 O(CC[5]O) +JSD H31 H(C[5a]C[5a]2) +JSD H32 H(C[5a]C[5a]2) +JSD H33 H(C[5a]C[5a]2) +JSD H34 H(C[5a]C[5a]2) +JSD H35 H(C[5a]C[5a]2) +JSD H46 H(C[5a]C[5a]2) +JSD H47 H(C[5a]C[5a]2) +JSD H49 H(C[5a]C[5a]2) +JSD H50 H(C[5a]C[5a]2) +JSD H10 H(CCCH) +JSD H11 H(CCCH) +JSD H12 H(CCCH) +JSD H13 H(CCCH) +JSD H14 H(NCC) +JSD H15 H(CC[5]HN) +JSD H16 H(CC[5]HN) +JSD H17 H(N[5]C[5]2) +JSD H19 H(C[5]N[5]S[5]C) +JSD H20 H(C[5]C[5]N[5]C) +JSD H21 H(CC[5]HH) +JSD H22 H(CC[5]HH) +JSD H23 H(CC[5]HH) +JSD H24 H(CC[5]HH) +JSD H25 H(CC[5]HH) +JSD H26 H(CC[5]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +JSD RU C11 SINGLE n 2.18 0.03 2.18 0.03 +JSD RU C12 SINGLE n 2.18 0.03 2.18 0.03 +JSD RU C13 SINGLE n 2.18 0.03 2.18 0.03 +JSD RU C14 SINGLE n 2.18 0.03 2.18 0.03 +JSD RU C15 SINGLE n 2.18 0.03 2.18 0.03 +JSD RU C16 SINGLE n 2.18 0.03 2.18 0.03 +JSD RU C17 SINGLE n 2.18 0.03 2.18 0.03 +JSD RU C18 SINGLE n 2.18 0.03 2.18 0.03 +JSD RU C19 SINGLE n 2.18 0.03 2.18 0.03 +JSD RU C20 SINGLE n 2.18 0.03 2.18 0.03 +JSD C11 C12 SINGLE y 1.411 0.0182 1.411 0.0182 +JSD C11 C15 DOUBLE y 1.411 0.0182 1.411 0.0182 +JSD C12 C13 SINGLE y 1.411 0.0182 1.411 0.0182 +JSD C13 C14 DOUBLE y 1.411 0.0182 1.411 0.0182 +JSD C14 C15 SINGLE y 1.411 0.0182 1.411 0.0182 +JSD C16 C17 DOUBLE y 1.404 0.0200 1.404 0.0200 +JSD C16 C20 SINGLE y 1.411 0.0182 1.411 0.0182 +JSD C17 C18 SINGLE y 1.390 0.0153 1.390 0.0153 +JSD C18 C19 SINGLE y 1.390 0.0153 1.390 0.0153 +JSD C18 C24 SINGLE n 1.469 0.0100 1.469 0.0100 +JSD C19 C20 DOUBLE y 1.404 0.0200 1.404 0.0200 +JSD C24 C25 SINGLE n 1.508 0.0100 1.508 0.0100 +JSD C24 O28 DOUBLE n 1.220 0.0100 1.220 0.0100 +JSD C25 C26 SINGLE n 1.525 0.0100 1.525 0.0100 +JSD C26 C27 SINGLE n 1.511 0.0100 1.511 0.0100 +JSD C27 O29 DOUBLE n 1.234 0.0183 1.234 0.0183 +JSD C27 N30 SINGLE n 1.345 0.0144 1.345 0.0144 +JSD N30 C31 SINGLE n 1.456 0.0100 1.456 0.0100 +JSD C31 C34 SINGLE n 1.518 0.0114 1.518 0.0114 +JSD N33 C34 SINGLE n 1.467 0.0155 1.467 0.0155 +JSD N33 C51 SINGLE n 1.466 0.0100 1.466 0.0100 +JSD C34 S49 SINGLE n 1.830 0.0143 1.830 0.0143 +JSD S49 C50 SINGLE n 1.853 0.0132 1.853 0.0132 +JSD C50 C51 SINGLE n 1.550 0.0176 1.550 0.0176 +JSD C50 C52 SINGLE n 1.523 0.0100 1.523 0.0100 +JSD C50 C53 SINGLE n 1.523 0.0100 1.523 0.0100 +JSD C51 C63 SINGLE n 1.536 0.0100 1.536 0.0100 +JSD C63 O64 DOUBLE n 1.252 0.0117 1.252 0.0117 +JSD C63 O65 SINGLE n 1.252 0.0117 1.252 0.0117 +JSD C11 H31 SINGLE n 1.085 0.0150 0.941 0.0156 +JSD C12 H32 SINGLE n 1.085 0.0150 0.941 0.0156 +JSD C13 H33 SINGLE n 1.085 0.0150 0.941 0.0156 +JSD C14 H34 SINGLE n 1.085 0.0150 0.941 0.0156 +JSD C15 H35 SINGLE n 1.085 0.0150 0.941 0.0156 +JSD C16 H46 SINGLE n 1.085 0.0150 0.941 0.0156 +JSD C17 H47 SINGLE n 1.085 0.0150 0.943 0.0157 +JSD C19 H49 SINGLE n 1.085 0.0150 0.943 0.0157 +JSD C20 H50 SINGLE n 1.085 0.0150 0.941 0.0156 +JSD C25 H10 SINGLE n 1.092 0.0100 0.981 0.0125 +JSD C25 H11 SINGLE n 1.092 0.0100 0.981 0.0125 +JSD C26 H12 SINGLE n 1.092 0.0100 0.978 0.0151 +JSD C26 H13 SINGLE n 1.092 0.0100 0.978 0.0151 +JSD N30 H14 SINGLE n 1.013 0.0120 0.870 0.0200 +JSD C31 H15 SINGLE n 1.092 0.0100 0.984 0.0100 +JSD C31 H16 SINGLE n 1.092 0.0100 0.984 0.0100 +JSD N33 H17 SINGLE n 1.018 0.0520 0.879 0.0200 +JSD C34 H19 SINGLE n 1.092 0.0100 0.989 0.0144 +JSD C51 H20 SINGLE n 1.092 0.0100 0.987 0.0114 +JSD C52 H21 SINGLE n 1.092 0.0100 0.974 0.0132 +JSD C52 H22 SINGLE n 1.092 0.0100 0.974 0.0132 +JSD C52 H23 SINGLE n 1.092 0.0100 0.974 0.0132 +JSD C53 H24 SINGLE n 1.092 0.0100 0.974 0.0132 +JSD C53 H25 SINGLE n 1.092 0.0100 0.974 0.0132 +JSD C53 H26 SINGLE n 1.092 0.0100 0.974 0.0132 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +JSD C12 C11 C15 108.000 1.50 +JSD C12 C11 H31 126.000 2.30 +JSD C15 C11 H31 126.000 2.30 +JSD C11 C12 C13 108.000 1.50 +JSD C11 C12 H32 126.000 2.30 +JSD C13 C12 H32 126.000 2.30 +JSD C12 C13 C14 108.000 1.50 +JSD C12 C13 H33 126.000 2.30 +JSD C14 C13 H33 126.000 2.30 +JSD C13 C14 C15 108.000 1.50 +JSD C13 C14 H34 126.000 2.30 +JSD C15 C14 H34 126.000 2.30 +JSD C11 C15 C14 108.000 1.50 +JSD C11 C15 H35 126.000 2.30 +JSD C14 C15 H35 126.000 2.30 +JSD C17 C16 C20 108.006 1.50 +JSD C17 C16 H46 125.997 2.30 +JSD C20 C16 H46 125.997 2.30 +JSD C16 C17 C18 108.153 1.50 +JSD C16 C17 H47 126.343 2.30 +JSD C18 C17 H47 125.505 3.00 +JSD C17 C18 C19 107.682 2.33 +JSD C17 C18 C24 126.159 3.00 +JSD C19 C18 C24 126.159 3.00 +JSD C18 C19 C20 108.153 1.50 +JSD C18 C19 H49 125.505 3.00 +JSD C20 C19 H49 126.343 2.30 +JSD C16 C20 C19 108.006 1.50 +JSD C16 C20 H50 125.997 2.30 +JSD C19 C20 H50 125.997 2.30 +JSD C18 C24 C25 119.198 3.00 +JSD C18 C24 O28 120.486 1.50 +JSD C25 C24 O28 120.316 3.00 +JSD C24 C25 C26 113.239 1.50 +JSD C24 C25 H10 108.902 1.50 +JSD C24 C25 H11 108.902 1.50 +JSD C26 C25 H10 108.912 1.50 +JSD C26 C25 H11 108.912 1.50 +JSD H10 C25 H11 107.610 1.50 +JSD C25 C26 C27 112.594 3.00 +JSD C25 C26 H12 108.258 1.50 +JSD C25 C26 H13 108.258 1.50 +JSD C27 C26 H12 108.933 1.50 +JSD C27 C26 H13 108.933 1.50 +JSD H12 C26 H13 107.827 1.56 +JSD C26 C27 O29 121.553 1.50 +JSD C26 C27 N30 116.031 2.17 +JSD O29 C27 N30 122.417 1.50 +JSD C27 N30 C31 123.208 3.00 +JSD C27 N30 H14 118.400 1.50 +JSD C31 N30 H14 118.391 3.00 +JSD N30 C31 C34 111.439 3.00 +JSD N30 C31 H15 109.080 1.50 +JSD N30 C31 H16 109.080 1.50 +JSD C34 C31 H15 109.091 1.50 +JSD C34 C31 H16 109.091 1.50 +JSD H15 C31 H16 108.001 2.24 +JSD C34 N33 C51 108.354 3.00 +JSD C34 N33 H17 114.363 3.00 +JSD C51 N33 H17 114.056 3.00 +JSD C31 C34 N33 111.860 3.00 +JSD C31 C34 S49 111.664 3.00 +JSD C31 C34 H19 109.501 1.50 +JSD N33 C34 S49 106.148 2.71 +JSD N33 C34 H19 110.462 1.67 +JSD S49 C34 H19 110.291 3.00 +JSD C34 S49 C50 92.263 3.00 +JSD S49 C50 C51 106.697 3.00 +JSD S49 C50 C52 110.358 2.57 +JSD S49 C50 C53 110.358 2.57 +JSD C51 C50 C52 113.530 3.00 +JSD C51 C50 C53 113.530 3.00 +JSD C52 C50 C53 110.552 1.50 +JSD N33 C51 C50 103.539 3.00 +JSD N33 C51 C63 110.513 1.50 +JSD N33 C51 H20 109.310 1.50 +JSD C50 C51 C63 112.316 3.00 +JSD C50 C51 H20 110.537 1.75 +JSD C63 C51 H20 109.588 1.50 +JSD C50 C52 H21 109.486 1.50 +JSD C50 C52 H22 109.486 1.50 +JSD C50 C52 H23 109.486 1.50 +JSD H21 C52 H22 109.345 1.79 +JSD H21 C52 H23 109.345 1.79 +JSD H22 C52 H23 109.345 1.79 +JSD C50 C53 H24 109.486 1.50 +JSD C50 C53 H25 109.486 1.50 +JSD C50 C53 H26 109.486 1.50 +JSD H24 C53 H25 109.345 1.79 +JSD H24 C53 H26 109.345 1.79 +JSD H25 C53 H26 109.345 1.79 +JSD C51 C63 O64 117.202 3.00 +JSD C51 C63 O65 117.202 3.00 +JSD O64 C63 O65 125.597 1.52 +JSD C11 RU C12 38.46 3.6 +JSD C11 RU C13 64.37 3.07 +JSD C11 RU C14 64.37 3.07 +JSD C11 RU C15 38.46 3.6 +JSD C11 RU C16 112.14 3.9 +JSD C11 RU C17 126.2 5.73 +JSD C11 RU C18 159.59 6.97 +JSD C11 RU C19 159.59 6.97 +JSD C11 RU C20 126.2 5.73 +JSD C12 RU C13 38.46 3.6 +JSD C12 RU C14 64.37 3.07 +JSD C12 RU C15 64.37 3.07 +JSD C12 RU C16 126.2 5.73 +JSD C12 RU C17 159.59 6.97 +JSD C12 RU C18 159.59 6.97 +JSD C12 RU C19 126.2 5.73 +JSD C12 RU C20 112.14 3.9 +JSD C13 RU C14 38.46 3.6 +JSD C13 RU C15 64.37 3.07 +JSD C13 RU C16 159.59 6.97 +JSD C13 RU C17 159.59 6.97 +JSD C13 RU C18 126.2 5.73 +JSD C13 RU C19 112.14 3.9 +JSD C13 RU C20 126.2 5.73 +JSD C14 RU C15 38.46 3.6 +JSD C14 RU C16 159.59 6.97 +JSD C14 RU C17 126.2 5.73 +JSD C14 RU C18 112.14 3.9 +JSD C14 RU C19 126.2 5.73 +JSD C14 RU C20 159.59 6.97 +JSD C15 RU C16 126.2 5.73 +JSD C15 RU C17 112.14 3.9 +JSD C15 RU C18 126.2 5.73 +JSD C15 RU C19 159.59 6.97 +JSD C15 RU C20 159.59 6.97 +JSD C16 RU C17 38.46 3.6 +JSD C16 RU C18 64.37 3.07 +JSD C16 RU C19 64.37 3.07 +JSD C16 RU C20 38.46 3.6 +JSD C17 RU C18 38.46 3.6 +JSD C17 RU C19 64.37 3.07 +JSD C17 RU C20 64.37 3.07 +JSD C18 RU C19 38.46 3.6 +JSD C18 RU C20 64.37 3.07 +JSD C19 RU C20 38.46 3.6 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +JSD const_0 C15 C11 C12 C13 0.000 0.0 1 +JSD const_1 C12 C11 C15 C14 0.000 0.0 1 +JSD sp2_sp3_1 O28 C24 C25 C26 -60.000 20.0 6 +JSD sp3_sp3_1 C24 C25 C26 C27 180.000 10.0 3 +JSD sp2_sp3_2 O29 C27 C26 C25 120.000 20.0 6 +JSD sp2_sp2_1 C26 C27 N30 C31 180.000 5.0 2 +JSD sp2_sp3_3 C27 N30 C31 C34 120.000 20.0 6 +JSD sp3_sp3_2 N30 C31 C34 N33 180.000 10.0 3 +JSD sp3_sp3_3 C31 C34 N33 C51 -60.000 10.0 3 +JSD sp3_sp3_4 C63 C51 N33 C34 60.000 10.0 3 +JSD sp3_sp3_5 C31 C34 S49 C50 180.000 10.0 3 +JSD const_2 C11 C12 C13 C14 0.000 0.0 1 +JSD sp3_sp3_6 C52 C50 S49 C34 180.000 10.0 3 +JSD sp3_sp3_7 C52 C50 C51 C63 -60.000 10.0 3 +JSD sp3_sp3_8 C53 C50 C52 H21 -60.000 10.0 3 +JSD sp3_sp3_9 C52 C50 C53 H24 -60.000 10.0 3 +JSD sp2_sp3_4 O64 C63 C51 N33 0.000 20.0 6 +JSD const_3 C12 C13 C14 C15 0.000 0.0 1 +JSD const_4 C13 C14 C15 C11 0.000 0.0 1 +JSD const_5 C20 C16 C17 C18 0.000 0.0 1 +JSD const_6 C17 C16 C20 C19 0.000 0.0 1 +JSD const_7 C16 C17 C18 C24 180.000 0.0 1 +JSD sp2_sp2_2 C17 C18 C24 C25 180.000 5.0 2 +JSD const_8 C24 C18 C19 C20 180.000 0.0 1 +JSD const_9 C18 C19 C20 C16 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +JSD chir_1 N33 C34 C51 H17 both +JSD chir_2 C34 S49 N33 C31 negative +JSD chir_3 C50 S49 C51 C52 both +JSD chir_4 C51 N33 C50 C63 positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +JSD plan-1 C11 0.020 +JSD plan-1 C12 0.020 +JSD plan-1 C13 0.020 +JSD plan-1 C14 0.020 +JSD plan-1 C15 0.020 +JSD plan-1 H31 0.020 +JSD plan-1 H32 0.020 +JSD plan-1 H33 0.020 +JSD plan-1 H34 0.020 +JSD plan-1 H35 0.020 +JSD plan-2 C16 0.020 +JSD plan-2 C17 0.020 +JSD plan-2 C18 0.020 +JSD plan-2 C19 0.020 +JSD plan-2 C20 0.020 +JSD plan-2 C24 0.020 +JSD plan-2 H46 0.020 +JSD plan-2 H47 0.020 +JSD plan-2 H49 0.020 +JSD plan-2 H50 0.020 +JSD plan-3 C18 0.020 +JSD plan-3 C24 0.020 +JSD plan-3 C25 0.020 +JSD plan-3 O28 0.020 +JSD plan-4 C26 0.020 +JSD plan-4 C27 0.020 +JSD plan-4 N30 0.020 +JSD plan-4 O29 0.020 +JSD plan-5 C27 0.020 +JSD plan-5 C31 0.020 +JSD plan-5 H14 0.020 +JSD plan-5 N30 0.020 +JSD plan-6 C51 0.020 +JSD plan-6 C63 0.020 +JSD plan-6 O64 0.020 +JSD plan-6 O65 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JSD ring-1 C11 YES +JSD ring-1 C12 YES +JSD ring-1 C13 YES +JSD ring-1 C14 YES +JSD ring-1 C15 YES +JSD ring-2 N33 NO +JSD ring-2 C34 NO +JSD ring-2 S49 NO +JSD ring-2 C50 NO +JSD ring-2 C51 NO +JSD ring-3 C16 YES +JSD ring-3 C17 YES +JSD ring-3 C18 YES +JSD ring-3 C19 YES +JSD ring-3 C20 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JSD acedrg 311 'dictionary generator' +JSD 'acedrg_database' 12 'data source' +JSD rdkit 2019.09.1 'Chemoinformatics tool' +JSD servalcat 0.4.93 'optimization tool' +JSD metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/JSE.cif b/j/JSE.cif new file mode 100644 index 000000000..ca662a7d4 --- /dev/null +++ b/j/JSE.cif @@ -0,0 +1,494 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +JSE JSE . NON-POLYMER 55 31 . + +data_comp_JSE +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +JSE RU RU RU RU 2.00 -20.677 14.214 -26.345 +JSE C11 C11 C CR15 0 -20.946 13.703 -28.442 +JSE C12 C12 C CR15 -1 -22.178 14.158 -27.918 +JSE C13 C13 C CR15 0 -22.005 15.496 -27.495 +JSE C14 C14 C CR15 0 -20.667 15.868 -27.757 +JSE C15 C15 C CR15 0 -20.012 14.760 -28.342 +JSE C16 C16 C CR15 0 -19.993 12.535 -25.147 +JSE C17 C17 C CR15 0 -19.055 13.578 -25.054 +JSE C18 C18 C CR5 -1 -19.681 14.689 -24.466 +JSE C19 C19 C CR15 0 -21.009 14.333 -24.202 +JSE C20 C20 C CR15 0 -21.209 13.005 -24.617 +JSE C24 C24 C C 0 -19.115 16.017 -24.164 +JSE C25 C25 C CH2 0 -17.692 16.329 -24.580 +JSE C26 C26 C CH2 0 -17.186 17.729 -24.230 +JSE C27 C27 C C 0 -16.706 17.891 -22.800 +JSE O28 O28 O O 0 -19.799 16.839 -23.571 +JSE O29 O29 O O 0 -15.732 17.229 -22.402 +JSE N30 N30 N NH1 0 -17.359 18.774 -22.013 +JSE C31 C31 C CH1 0 -17.036 19.076 -20.620 +JSE C32 C32 C C 0 -18.143 18.544 -19.691 +JSE N33 N33 N N31 0 -16.220 20.842 -19.007 +JSE C34 C34 C CH1 0 -16.745 20.575 -20.363 +JSE O38 O38 O O 0 -19.336 18.801 -19.979 +JSE S49 S49 S S2 0 -15.460 21.236 -21.488 +JSE C50 C50 C CT 0 -14.560 22.158 -20.157 +JSE C51 C51 C CH1 0 -15.565 22.158 -18.943 +JSE C52 C52 C CH3 0 -14.278 23.565 -20.685 +JSE C53 C53 C CH3 0 -13.251 21.390 -19.959 +JSE C63 C63 C C 0 -14.921 22.382 -17.561 +JSE O64 O64 O O 0 -14.717 23.577 -17.248 +JSE O65 O65 O OC -1 -14.645 21.391 -16.845 +JSE O67 O67 O OC -1 -17.784 17.880 -18.691 +JSE H31 H31 H H 0 -20.778 12.847 -28.795 +JSE H32 H32 H H 0 -22.973 13.658 -27.861 +JSE H33 H33 H H 0 -22.666 16.043 -27.107 +JSE H34 H34 H H 0 -20.279 16.706 -27.574 +JSE H35 H35 H H 0 -19.113 14.731 -28.618 +JSE H46 H46 H H 0 -19.836 11.677 -25.500 +JSE H47 H47 H H 0 -18.157 13.529 -25.337 +JSE H49 H49 H H 0 -21.656 14.895 -23.808 +JSE H50 H50 H H 0 -22.012 12.518 -24.552 +JSE H10 H10 H H 0 -17.621 16.209 -25.551 +JSE H11 H11 H H 0 -17.097 15.671 -24.162 +JSE H12 H12 H H 0 -17.898 18.372 -24.415 +JSE H13 H13 H H 0 -16.443 17.937 -24.831 +JSE H14 H14 H H 0 -18.042 19.189 -22.369 +JSE H15 H15 H H 0 -16.208 18.592 -20.375 +JSE H16 H16 H H 0 -15.745 20.191 -18.642 +JSE H18 H18 H H 0 -17.574 21.096 -20.511 +JSE H19 H19 H H 0 -16.253 22.855 -19.077 +JSE H20 H20 H H 0 -13.777 24.073 -20.021 +JSE H21 H21 H H 0 -15.119 24.021 -20.870 +JSE H22 H22 H H 0 -13.760 23.511 -21.509 +JSE H23 H23 H H 0 -12.781 21.314 -20.810 +JSE H24 H24 H H 0 -13.444 20.497 -19.623 +JSE H25 H25 H H 0 -12.684 21.857 -19.319 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JSE C11 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +JSE C12 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +JSE C13 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +JSE C14 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +JSE C15 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +JSE C16 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +JSE C17 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +JSE C18 C[5a](C[5a]C[5a]H)2(CCO){2|H<1>} +JSE C19 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +JSE C20 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +JSE C24 C(C[5a]C[5a]2)(CCHH)(O) +JSE C25 C(CC[5a]O)(CCHH)(H)2 +JSE C26 C(CCHH)(CNO)(H)2 +JSE C27 C(CCHH)(NCH)(O) +JSE O28 O(CC[5a]C) +JSE O29 O(CCN) +JSE N30 N(CC[5]CH)(CCO)(H) +JSE C31 C(C[5]N[5]S[5]H)(COO)(NCH)(H) +JSE C32 C(CC[5]HN)(O)2 +JSE N33 N[5](C[5]C[5]CH)(C[5]S[5]CH)(H){2|C<4>} +JSE C34 C[5](N[5]C[5]H)(S[5]C[5])(CCHN)(H){1|C<3>,1|H<1>,2|C<4>} +JSE O38 O(CCO) +JSE S49 S[5](C[5]C[5]CC)(C[5]N[5]CH){1|C<3>,2|H<1>} +JSE C50 C[5](C[5]N[5]CH)(S[5]C[5])(CH3)2{1|C<4>,2|H<1>} +JSE C51 C[5](C[5]S[5]CC)(N[5]C[5]H)(COO)(H){1|C<4>,1|H<1>} +JSE C52 C(C[5]C[5]S[5]C)(H)3 +JSE C53 C(C[5]C[5]S[5]C)(H)3 +JSE C63 C(C[5]C[5]N[5]H)(O)2 +JSE O64 O(CC[5]O) +JSE O65 O(CC[5]O) +JSE O67 O(CCO) +JSE H31 H(C[5a]C[5a]2) +JSE H32 H(C[5a]C[5a]2) +JSE H33 H(C[5a]C[5a]2) +JSE H34 H(C[5a]C[5a]2) +JSE H35 H(C[5a]C[5a]2) +JSE H46 H(C[5a]C[5a]2) +JSE H47 H(C[5a]C[5a]2) +JSE H49 H(C[5a]C[5a]2) +JSE H50 H(C[5a]C[5a]2) +JSE H10 H(CCCH) +JSE H11 H(CCCH) +JSE H12 H(CCCH) +JSE H13 H(CCCH) +JSE H14 H(NCC) +JSE H15 H(CC[5]CN) +JSE H16 H(N[5]C[5]2) +JSE H18 H(C[5]N[5]S[5]C) +JSE H19 H(C[5]C[5]N[5]C) +JSE H20 H(CC[5]HH) +JSE H21 H(CC[5]HH) +JSE H22 H(CC[5]HH) +JSE H23 H(CC[5]HH) +JSE H24 H(CC[5]HH) +JSE H25 H(CC[5]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +JSE RU C11 SINGLE n 2.18 0.03 2.18 0.03 +JSE RU C12 SINGLE n 2.18 0.03 2.18 0.03 +JSE RU C13 SINGLE n 2.18 0.03 2.18 0.03 +JSE RU C14 SINGLE n 2.18 0.03 2.18 0.03 +JSE RU C15 SINGLE n 2.18 0.03 2.18 0.03 +JSE RU C16 SINGLE n 2.18 0.03 2.18 0.03 +JSE RU C17 SINGLE n 2.18 0.03 2.18 0.03 +JSE RU C18 SINGLE n 2.18 0.03 2.18 0.03 +JSE RU C19 SINGLE n 2.18 0.03 2.18 0.03 +JSE RU C20 SINGLE n 2.18 0.03 2.18 0.03 +JSE C11 C12 SINGLE y 1.411 0.0182 1.411 0.0182 +JSE C11 C15 DOUBLE y 1.411 0.0182 1.411 0.0182 +JSE C12 C13 SINGLE y 1.411 0.0182 1.411 0.0182 +JSE C13 C14 DOUBLE y 1.411 0.0182 1.411 0.0182 +JSE C14 C15 SINGLE y 1.411 0.0182 1.411 0.0182 +JSE C16 C17 DOUBLE y 1.404 0.0200 1.404 0.0200 +JSE C16 C20 SINGLE y 1.411 0.0182 1.411 0.0182 +JSE C17 C18 SINGLE y 1.390 0.0153 1.390 0.0153 +JSE C18 C19 SINGLE y 1.390 0.0153 1.390 0.0153 +JSE C18 C24 SINGLE n 1.469 0.0100 1.469 0.0100 +JSE C19 C20 DOUBLE y 1.404 0.0200 1.404 0.0200 +JSE C24 C25 SINGLE n 1.508 0.0100 1.508 0.0100 +JSE C24 O28 DOUBLE n 1.220 0.0100 1.220 0.0100 +JSE C25 C26 SINGLE n 1.525 0.0100 1.525 0.0100 +JSE C26 C27 SINGLE n 1.511 0.0100 1.511 0.0100 +JSE C27 O29 DOUBLE n 1.234 0.0183 1.234 0.0183 +JSE C27 N30 SINGLE n 1.337 0.0112 1.337 0.0112 +JSE N30 C31 SINGLE n 1.455 0.0100 1.455 0.0100 +JSE C31 C32 SINGLE n 1.538 0.0100 1.538 0.0100 +JSE C31 C34 SINGLE n 1.542 0.0138 1.542 0.0138 +JSE C32 O38 DOUBLE n 1.252 0.0173 1.252 0.0173 +JSE C32 O67 SINGLE n 1.252 0.0173 1.252 0.0173 +JSE N33 C34 SINGLE n 1.467 0.0155 1.467 0.0155 +JSE N33 C51 SINGLE n 1.466 0.0100 1.466 0.0100 +JSE C34 S49 SINGLE n 1.830 0.0143 1.830 0.0143 +JSE S49 C50 SINGLE n 1.853 0.0132 1.853 0.0132 +JSE C50 C51 SINGLE n 1.550 0.0176 1.550 0.0176 +JSE C50 C52 SINGLE n 1.523 0.0100 1.523 0.0100 +JSE C50 C53 SINGLE n 1.523 0.0100 1.523 0.0100 +JSE C51 C63 SINGLE n 1.536 0.0100 1.536 0.0100 +JSE C63 O64 DOUBLE n 1.252 0.0117 1.252 0.0117 +JSE C63 O65 SINGLE n 1.252 0.0117 1.252 0.0117 +JSE C11 H31 SINGLE n 1.085 0.0150 0.941 0.0156 +JSE C12 H32 SINGLE n 1.085 0.0150 0.941 0.0156 +JSE C13 H33 SINGLE n 1.085 0.0150 0.941 0.0156 +JSE C14 H34 SINGLE n 1.085 0.0150 0.941 0.0156 +JSE C15 H35 SINGLE n 1.085 0.0150 0.941 0.0156 +JSE C16 H46 SINGLE n 1.085 0.0150 0.941 0.0156 +JSE C17 H47 SINGLE n 1.085 0.0150 0.943 0.0157 +JSE C19 H49 SINGLE n 1.085 0.0150 0.943 0.0157 +JSE C20 H50 SINGLE n 1.085 0.0150 0.941 0.0156 +JSE C25 H10 SINGLE n 1.092 0.0100 0.981 0.0125 +JSE C25 H11 SINGLE n 1.092 0.0100 0.981 0.0125 +JSE C26 H12 SINGLE n 1.092 0.0100 0.978 0.0151 +JSE C26 H13 SINGLE n 1.092 0.0100 0.978 0.0151 +JSE N30 H14 SINGLE n 1.013 0.0120 0.872 0.0200 +JSE C31 H15 SINGLE n 1.092 0.0100 0.991 0.0200 +JSE N33 H16 SINGLE n 1.018 0.0520 0.879 0.0200 +JSE C34 H18 SINGLE n 1.092 0.0100 0.989 0.0144 +JSE C51 H19 SINGLE n 1.092 0.0100 0.987 0.0114 +JSE C52 H20 SINGLE n 1.092 0.0100 0.974 0.0132 +JSE C52 H21 SINGLE n 1.092 0.0100 0.974 0.0132 +JSE C52 H22 SINGLE n 1.092 0.0100 0.974 0.0132 +JSE C53 H23 SINGLE n 1.092 0.0100 0.974 0.0132 +JSE C53 H24 SINGLE n 1.092 0.0100 0.974 0.0132 +JSE C53 H25 SINGLE n 1.092 0.0100 0.974 0.0132 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +JSE C12 C11 C15 108.000 1.50 +JSE C12 C11 H31 126.000 2.30 +JSE C15 C11 H31 126.000 2.30 +JSE C11 C12 C13 108.000 1.50 +JSE C11 C12 H32 126.000 2.30 +JSE C13 C12 H32 126.000 2.30 +JSE C12 C13 C14 108.000 1.50 +JSE C12 C13 H33 126.000 2.30 +JSE C14 C13 H33 126.000 2.30 +JSE C13 C14 C15 108.000 1.50 +JSE C13 C14 H34 126.000 2.30 +JSE C15 C14 H34 126.000 2.30 +JSE C11 C15 C14 108.000 1.50 +JSE C11 C15 H35 126.000 2.30 +JSE C14 C15 H35 126.000 2.30 +JSE C17 C16 C20 108.006 1.50 +JSE C17 C16 H46 125.997 2.30 +JSE C20 C16 H46 125.997 2.30 +JSE C16 C17 C18 108.153 1.50 +JSE C16 C17 H47 126.343 2.30 +JSE C18 C17 H47 125.505 3.00 +JSE C17 C18 C19 107.682 2.33 +JSE C17 C18 C24 126.159 3.00 +JSE C19 C18 C24 126.159 3.00 +JSE C18 C19 C20 108.153 1.50 +JSE C18 C19 H49 125.505 3.00 +JSE C20 C19 H49 126.343 2.30 +JSE C16 C20 C19 108.006 1.50 +JSE C16 C20 H50 125.997 2.30 +JSE C19 C20 H50 125.997 2.30 +JSE C18 C24 C25 119.198 3.00 +JSE C18 C24 O28 120.486 1.50 +JSE C25 C24 O28 120.316 3.00 +JSE C24 C25 C26 113.239 1.50 +JSE C24 C25 H10 108.902 1.50 +JSE C24 C25 H11 108.902 1.50 +JSE C26 C25 H10 108.912 1.50 +JSE C26 C25 H11 108.912 1.50 +JSE H10 C25 H11 107.610 1.50 +JSE C25 C26 C27 112.594 3.00 +JSE C25 C26 H12 108.258 1.50 +JSE C25 C26 H13 108.258 1.50 +JSE C27 C26 H12 108.933 1.50 +JSE C27 C26 H13 108.933 1.50 +JSE H12 C26 H13 107.827 1.56 +JSE C26 C27 O29 121.487 1.50 +JSE C26 C27 N30 115.965 2.17 +JSE O29 C27 N30 122.549 1.64 +JSE C27 N30 C31 121.759 2.99 +JSE C27 N30 H14 118.771 3.00 +JSE C31 N30 H14 119.471 1.50 +JSE N30 C31 C32 111.403 3.00 +JSE N30 C31 C34 111.439 3.00 +JSE N30 C31 H15 108.195 1.50 +JSE C32 C31 C34 112.827 3.00 +JSE C32 C31 H15 107.983 3.00 +JSE C34 C31 H15 108.547 2.85 +JSE C31 C32 O38 117.328 3.00 +JSE C31 C32 O67 117.328 3.00 +JSE O38 C32 O67 125.345 3.00 +JSE C34 N33 C51 108.354 3.00 +JSE C34 N33 H16 114.363 3.00 +JSE C51 N33 H16 114.056 3.00 +JSE C31 C34 N33 111.860 3.00 +JSE C31 C34 S49 111.664 3.00 +JSE C31 C34 H18 109.960 1.50 +JSE N33 C34 S49 106.148 2.71 +JSE N33 C34 H18 110.462 1.67 +JSE S49 C34 H18 110.291 3.00 +JSE C34 S49 C50 92.263 3.00 +JSE S49 C50 C51 106.697 3.00 +JSE S49 C50 C52 110.358 2.57 +JSE S49 C50 C53 110.358 2.57 +JSE C51 C50 C52 113.530 3.00 +JSE C51 C50 C53 113.530 3.00 +JSE C52 C50 C53 110.552 1.50 +JSE N33 C51 C50 103.539 3.00 +JSE N33 C51 C63 110.513 1.50 +JSE N33 C51 H19 109.310 1.50 +JSE C50 C51 C63 112.316 3.00 +JSE C50 C51 H19 110.537 1.75 +JSE C63 C51 H19 109.588 1.50 +JSE C50 C52 H20 109.486 1.50 +JSE C50 C52 H21 109.486 1.50 +JSE C50 C52 H22 109.486 1.50 +JSE H20 C52 H21 109.345 1.79 +JSE H20 C52 H22 109.345 1.79 +JSE H21 C52 H22 109.345 1.79 +JSE C50 C53 H23 109.486 1.50 +JSE C50 C53 H24 109.486 1.50 +JSE C50 C53 H25 109.486 1.50 +JSE H23 C53 H24 109.345 1.79 +JSE H23 C53 H25 109.345 1.79 +JSE H24 C53 H25 109.345 1.79 +JSE C51 C63 O64 117.202 3.00 +JSE C51 C63 O65 117.202 3.00 +JSE O64 C63 O65 125.597 1.52 +JSE C14 RU C15 38.46 3.6 +JSE C14 RU C11 64.37 3.07 +JSE C14 RU C12 64.37 3.07 +JSE C14 RU C16 159.59 6.97 +JSE C14 RU C17 126.2 5.73 +JSE C14 RU C18 112.14 3.9 +JSE C14 RU C13 38.46 3.6 +JSE C14 RU C19 126.2 5.73 +JSE C14 RU C20 159.59 6.97 +JSE C15 RU C11 38.46 3.6 +JSE C15 RU C12 64.37 3.07 +JSE C15 RU C16 126.2 5.73 +JSE C15 RU C17 112.14 3.9 +JSE C15 RU C18 126.2 5.73 +JSE C15 RU C13 64.37 3.07 +JSE C15 RU C19 159.59 6.97 +JSE C15 RU C20 159.59 6.97 +JSE C11 RU C12 38.46 3.6 +JSE C11 RU C16 112.14 3.9 +JSE C11 RU C17 126.2 5.73 +JSE C11 RU C18 159.59 6.97 +JSE C11 RU C13 64.37 3.07 +JSE C11 RU C19 159.59 6.97 +JSE C11 RU C20 126.2 5.73 +JSE C12 RU C16 126.2 5.73 +JSE C12 RU C17 159.59 6.97 +JSE C12 RU C18 159.59 6.97 +JSE C12 RU C13 38.46 3.6 +JSE C12 RU C19 126.2 5.73 +JSE C12 RU C20 112.14 3.9 +JSE C16 RU C17 38.46 3.6 +JSE C16 RU C18 64.37 3.07 +JSE C16 RU C13 159.59 6.97 +JSE C16 RU C19 64.37 3.07 +JSE C16 RU C20 38.46 3.6 +JSE C17 RU C18 38.46 3.6 +JSE C17 RU C13 159.59 6.97 +JSE C17 RU C19 64.37 3.07 +JSE C17 RU C20 64.37 3.07 +JSE C18 RU C13 126.2 5.73 +JSE C18 RU C19 38.46 3.6 +JSE C18 RU C20 64.37 3.07 +JSE C13 RU C19 112.14 3.9 +JSE C13 RU C20 126.2 5.73 +JSE C19 RU C20 38.46 3.6 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +JSE const_0 C15 C11 C12 C13 0.000 0.0 1 +JSE const_1 C12 C11 C15 C14 0.000 0.0 1 +JSE sp2_sp3_1 O28 C24 C25 C26 -60.000 20.0 6 +JSE sp3_sp3_1 C24 C25 C26 C27 180.000 10.0 3 +JSE sp2_sp3_2 O29 C27 C26 C25 120.000 20.0 6 +JSE sp2_sp2_1 C26 C27 N30 C31 180.000 5.0 2 +JSE sp2_sp3_3 C27 N30 C31 C32 0.000 20.0 6 +JSE sp2_sp3_4 O38 C32 C31 N30 0.000 20.0 6 +JSE sp3_sp3_2 N30 C31 C34 N33 180.000 10.0 3 +JSE sp3_sp3_3 C31 C34 N33 C51 -60.000 10.0 3 +JSE sp3_sp3_4 C63 C51 N33 C34 60.000 10.0 3 +JSE const_2 C11 C12 C13 C14 0.000 0.0 1 +JSE sp3_sp3_5 C31 C34 S49 C50 180.000 10.0 3 +JSE sp3_sp3_6 C52 C50 S49 C34 180.000 10.0 3 +JSE sp3_sp3_7 C52 C50 C51 C63 -60.000 10.0 3 +JSE sp3_sp3_8 C53 C50 C52 H20 -60.000 10.0 3 +JSE sp3_sp3_9 C52 C50 C53 H23 -60.000 10.0 3 +JSE sp2_sp3_5 O64 C63 C51 N33 0.000 20.0 6 +JSE const_3 C12 C13 C14 C15 0.000 0.0 1 +JSE const_4 C13 C14 C15 C11 0.000 0.0 1 +JSE const_5 C20 C16 C17 C18 0.000 0.0 1 +JSE const_6 C17 C16 C20 C19 0.000 0.0 1 +JSE const_7 C16 C17 C18 C24 180.000 0.0 1 +JSE sp2_sp2_2 C17 C18 C24 C25 180.000 5.0 2 +JSE const_8 C24 C18 C19 C20 180.000 0.0 1 +JSE const_9 C18 C19 C20 C16 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +JSE chir_1 C31 N30 C34 C32 negative +JSE chir_2 N33 C34 C51 H16 both +JSE chir_3 C34 S49 N33 C31 positive +JSE chir_4 C50 S49 C51 C52 both +JSE chir_5 C51 N33 C50 C63 positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +JSE plan-1 C11 0.020 +JSE plan-1 C12 0.020 +JSE plan-1 C13 0.020 +JSE plan-1 C14 0.020 +JSE plan-1 C15 0.020 +JSE plan-1 H31 0.020 +JSE plan-1 H32 0.020 +JSE plan-1 H33 0.020 +JSE plan-1 H34 0.020 +JSE plan-1 H35 0.020 +JSE plan-2 C16 0.020 +JSE plan-2 C17 0.020 +JSE plan-2 C18 0.020 +JSE plan-2 C19 0.020 +JSE plan-2 C20 0.020 +JSE plan-2 C24 0.020 +JSE plan-2 H46 0.020 +JSE plan-2 H47 0.020 +JSE plan-2 H49 0.020 +JSE plan-2 H50 0.020 +JSE plan-3 C18 0.020 +JSE plan-3 C24 0.020 +JSE plan-3 C25 0.020 +JSE plan-3 O28 0.020 +JSE plan-4 C26 0.020 +JSE plan-4 C27 0.020 +JSE plan-4 N30 0.020 +JSE plan-4 O29 0.020 +JSE plan-5 C27 0.020 +JSE plan-5 C31 0.020 +JSE plan-5 H14 0.020 +JSE plan-5 N30 0.020 +JSE plan-6 C31 0.020 +JSE plan-6 C32 0.020 +JSE plan-6 O38 0.020 +JSE plan-6 O67 0.020 +JSE plan-7 C51 0.020 +JSE plan-7 C63 0.020 +JSE plan-7 O64 0.020 +JSE plan-7 O65 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JSE ring-1 C11 YES +JSE ring-1 C12 YES +JSE ring-1 C13 YES +JSE ring-1 C14 YES +JSE ring-1 C15 YES +JSE ring-2 N33 NO +JSE ring-2 C34 NO +JSE ring-2 S49 NO +JSE ring-2 C50 NO +JSE ring-2 C51 NO +JSE ring-3 C16 YES +JSE ring-3 C17 YES +JSE ring-3 C18 YES +JSE ring-3 C19 YES +JSE ring-3 C20 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JSE acedrg 311 'dictionary generator' +JSE 'acedrg_database' 12 'data source' +JSE rdkit 2019.09.1 'Chemoinformatics tool' +JSE servalcat 0.4.93 'optimization tool' +JSE metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/JSU.cif b/j/JSU.cif new file mode 100644 index 000000000..90b3e6c90 --- /dev/null +++ b/j/JSU.cif @@ -0,0 +1,473 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +JSU JSU . NON-POLYMER 62 30 . + +data_comp_JSU +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +JSU RH RH RH RH 4.00 -4.530 1.255 -2.295 +JSU CL1 CL1 CL CL -1 -3.476 2.355 -4.201 +JSU C1 C1 C CR5 0 8.558 0.450 0.533 +JSU N1 N1 N NH1 0 8.421 0.339 -0.801 +JSU O1 O1 O O 0 9.621 0.368 1.166 +JSU S1 S1 S S2 0 5.860 -1.831 -0.739 +JSU C2 C2 C CH1 0 7.055 0.491 -1.255 +JSU N2 N2 N NH1 0 7.339 0.667 1.059 +JSU O2 O2 O O 0 -1.008 0.027 2.780 +JSU C3 C3 C CH2 0 6.527 -0.741 -1.988 +JSU N3 N3 N NH1 0 -1.228 -1.664 1.294 +JSU C4 C4 C CH1 0 6.281 0.700 0.074 +JSU C5 C5 C CH1 0 5.223 -0.446 0.256 +JSU C6 C6 C CH2 0 3.752 -0.141 -0.082 +JSU C7 C7 C CH2 0 2.680 -1.044 0.545 +JSU C8 C8 C CH2 0 1.948 -0.460 1.766 +JSU C9 C9 C CH2 0 0.913 -1.358 2.454 +JSU C10 C10 C C 0 -0.520 -0.946 2.186 +JSU C11 C11 C CH2 0 -2.611 -1.451 0.886 +JSU C12 C12 C CH2 0 -2.719 -0.678 -0.420 +JSU C13 C13 C CR5 -1 -4.024 0.057 -0.585 +JSU C14 C14 C CR5 0 -4.300 1.381 -0.161 +JSU C15 C15 C CR5 0 -5.648 1.683 -0.508 +JSU C16 C16 C CR5 0 -6.199 0.539 -1.148 +JSU C17 C17 C CR5 0 -5.193 -0.466 -1.188 +JSU C18 C18 C CH3 0 -3.352 2.314 0.545 +JSU C19 C19 C CH3 0 -6.367 2.978 -0.237 +JSU C20 C20 C CH3 0 -7.604 0.417 -1.677 +JSU C21 C21 C CH3 0 -5.346 -1.841 -1.783 +JSU CL2 CL2 CL CL -1 -3.231 0.162 -4.048 +JSU CL3 CL3 CL CL -1 -2.211 1.921 -2.661 +JSU H1 H1 H H 0 9.094 0.192 -1.320 +JSU H2 H2 H H 0 6.978 1.291 -1.828 +JSU H3 H3 H H 0 7.218 0.774 1.907 +JSU H4 H4 H H 0 5.822 -0.483 -2.634 +JSU H5 H5 H H 0 7.258 -1.188 -2.483 +JSU H6 H6 H H 0 -0.841 -2.340 0.892 +JSU H7 H7 H H 0 5.843 1.585 0.082 +JSU H8 H8 H H 0 5.258 -0.730 1.214 +JSU H9 H9 H H 0 3.651 -0.190 -1.055 +JSU H10 H10 H H 0 3.566 0.788 0.174 +JSU H11 H11 H H 0 3.089 -1.898 0.810 +JSU H12 H12 H H 0 2.009 -1.253 -0.140 +JSU H13 H13 H H 0 1.505 0.371 1.483 +JSU H14 H14 H H 0 2.625 -0.208 2.432 +JSU H15 H15 H H 0 1.069 -1.327 3.422 +JSU H16 H16 H H 0 1.043 -2.288 2.167 +JSU H17 H17 H H 0 -3.087 -0.975 1.596 +JSU H18 H18 H H 0 -3.040 -2.322 0.766 +JSU H19 H19 H H 0 -2.604 -1.305 -1.163 +JSU H20 H20 H H 0 -1.978 -0.041 -0.470 +JSU H21 H21 H H 0 -3.501 3.226 0.252 +JSU H22 H22 H H 0 -2.433 2.076 0.347 +JSU H23 H23 H H 0 -3.496 2.259 1.504 +JSU H24 H24 H H 0 -7.041 3.136 -0.916 +JSU H25 H25 H H 0 -5.742 3.719 -0.250 +JSU H26 H26 H H 0 -6.794 2.936 0.634 +JSU H27 H27 H H 0 -7.644 -0.259 -2.371 +JSU H28 H28 H H 0 -7.892 1.263 -2.057 +JSU H29 H29 H H 0 -8.203 0.170 -0.954 +JSU H30 H30 H H 0 -6.262 -2.145 -1.690 +JSU H31 H31 H H 0 -4.765 -2.470 -1.325 +JSU H32 H32 H H 0 -5.111 -1.815 -2.725 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JSU CL1 Cl +JSU C1 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +JSU N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +JSU O1 O(C[5]N[5]2) +JSU S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +JSU C2 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +JSU N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +JSU O2 O(CCN) +JSU C3 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +JSU N3 N(CCHH)(CCO)(H) +JSU C4 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +JSU C5 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +JSU C6 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +JSU C7 C(CC[5]HH)(CCHH)(H)2 +JSU C8 C(CCHH)2(H)2 +JSU C9 C(CCHH)(CNO)(H)2 +JSU C10 C(CCHH)(NCH)(O) +JSU C11 C(CC[5a]HH)(NCH)(H)2 +JSU C12 C(C[5a]C[5a]2)(CHHN)(H)2 +JSU C13 C[5a](C[5a]C[5a]C)2(CCHH){2|C<4>} +JSU C14 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +JSU C15 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +JSU C16 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +JSU C17 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +JSU C18 C(C[5a]C[5a]2)(H)3 +JSU C19 C(C[5a]C[5a]2)(H)3 +JSU C20 C(C[5a]C[5a]2)(H)3 +JSU C21 C(C[5a]C[5a]2)(H)3 +JSU CL2 Cl +JSU CL3 Cl +JSU H1 H(N[5]C[5,5]C[5]) +JSU H2 H(C[5,5]C[5,5]C[5]N[5]) +JSU H3 H(N[5]C[5,5]C[5]) +JSU H4 H(C[5]C[5,5]S[5]H) +JSU H5 H(C[5]C[5,5]S[5]H) +JSU H6 H(NCC) +JSU H7 H(C[5,5]C[5,5]C[5]N[5]) +JSU H8 H(C[5]C[5,5]S[5]C) +JSU H9 H(CC[5]CH) +JSU H10 H(CC[5]CH) +JSU H11 H(CCCH) +JSU H12 H(CCCH) +JSU H13 H(CCCH) +JSU H14 H(CCCH) +JSU H15 H(CCCH) +JSU H16 H(CCCH) +JSU H17 H(CCHN) +JSU H18 H(CCHN) +JSU H19 H(CC[5a]CH) +JSU H20 H(CC[5a]CH) +JSU H21 H(CC[5a]HH) +JSU H22 H(CC[5a]HH) +JSU H23 H(CC[5a]HH) +JSU H24 H(CC[5a]HH) +JSU H25 H(CC[5a]HH) +JSU H26 H(CC[5a]HH) +JSU H27 H(CC[5a]HH) +JSU H28 H(CC[5a]HH) +JSU H29 H(CC[5a]HH) +JSU H30 H(CC[5a]HH) +JSU H31 H(CC[5a]HH) +JSU H32 H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +JSU RH C13 SINGLE n 2.15 0.2 2.15 0.2 +JSU RH C14 SINGLE n 2.15 0.2 2.15 0.2 +JSU RH C15 SINGLE n 2.15 0.2 2.15 0.2 +JSU RH C16 SINGLE n 2.15 0.2 2.15 0.2 +JSU RH C17 SINGLE n 2.15 0.2 2.15 0.2 +JSU RH CL1 SINGLE n 2.44 0.2 2.44 0.2 +JSU RH CL2 SINGLE n 2.44 0.2 2.44 0.2 +JSU RH CL3 SINGLE n 2.44 0.2 2.44 0.2 +JSU C1 N1 SINGLE n 1.346 0.0100 1.346 0.0100 +JSU C1 O1 DOUBLE n 1.240 0.0100 1.240 0.0100 +JSU C1 N2 SINGLE n 1.346 0.0100 1.346 0.0100 +JSU N1 C2 SINGLE n 1.447 0.0100 1.447 0.0100 +JSU S1 C3 SINGLE n 1.787 0.0200 1.787 0.0200 +JSU S1 C5 SINGLE n 1.818 0.0148 1.818 0.0148 +JSU C2 C3 SINGLE n 1.529 0.0100 1.529 0.0100 +JSU C2 C4 SINGLE n 1.547 0.0194 1.547 0.0194 +JSU N2 C4 SINGLE n 1.446 0.0100 1.446 0.0100 +JSU O2 C10 DOUBLE n 1.234 0.0183 1.234 0.0183 +JSU N3 C10 SINGLE n 1.338 0.0100 1.338 0.0100 +JSU N3 C11 SINGLE n 1.454 0.0100 1.454 0.0100 +JSU C4 C5 SINGLE n 1.556 0.0200 1.556 0.0200 +JSU C5 C6 SINGLE n 1.519 0.0178 1.519 0.0178 +JSU C6 C7 SINGLE n 1.530 0.0100 1.530 0.0100 +JSU C7 C8 SINGLE n 1.521 0.0200 1.521 0.0200 +JSU C8 C9 SINGLE n 1.517 0.0200 1.517 0.0200 +JSU C9 C10 SINGLE n 1.510 0.0100 1.510 0.0100 +JSU C11 C12 SINGLE n 1.519 0.0160 1.519 0.0160 +JSU C12 C13 SINGLE n 1.500 0.0100 1.500 0.0100 +JSU C13 C14 SINGLE y 1.393 0.0200 1.393 0.0200 +JSU C13 C17 SINGLE y 1.393 0.0200 1.393 0.0200 +JSU C14 C15 DOUBLE y 1.404 0.0200 1.404 0.0200 +JSU C14 C18 SINGLE n 1.500 0.0100 1.500 0.0100 +JSU C15 C16 SINGLE y 1.404 0.0200 1.404 0.0200 +JSU C15 C19 SINGLE n 1.500 0.0100 1.500 0.0100 +JSU C16 C17 DOUBLE y 1.404 0.0200 1.404 0.0200 +JSU C16 C20 SINGLE n 1.500 0.0100 1.500 0.0100 +JSU C17 C21 SINGLE n 1.500 0.0100 1.500 0.0100 +JSU N1 H1 SINGLE n 1.013 0.0120 0.863 0.0172 +JSU C2 H2 SINGLE n 1.092 0.0100 0.987 0.0184 +JSU N2 H3 SINGLE n 1.013 0.0120 0.863 0.0172 +JSU C3 H4 SINGLE n 1.092 0.0100 0.990 0.0100 +JSU C3 H5 SINGLE n 1.092 0.0100 0.990 0.0100 +JSU N3 H6 SINGLE n 1.013 0.0120 0.874 0.0200 +JSU C4 H7 SINGLE n 1.092 0.0100 0.987 0.0184 +JSU C5 H8 SINGLE n 1.092 0.0100 1.000 0.0100 +JSU C6 H9 SINGLE n 1.092 0.0100 0.980 0.0163 +JSU C6 H10 SINGLE n 1.092 0.0100 0.980 0.0163 +JSU C7 H11 SINGLE n 1.092 0.0100 0.982 0.0163 +JSU C7 H12 SINGLE n 1.092 0.0100 0.982 0.0163 +JSU C8 H13 SINGLE n 1.092 0.0100 0.982 0.0161 +JSU C8 H14 SINGLE n 1.092 0.0100 0.982 0.0161 +JSU C9 H15 SINGLE n 1.092 0.0100 0.981 0.0172 +JSU C9 H16 SINGLE n 1.092 0.0100 0.981 0.0172 +JSU C11 H17 SINGLE n 1.092 0.0100 0.978 0.0200 +JSU C11 H18 SINGLE n 1.092 0.0100 0.978 0.0200 +JSU C12 H19 SINGLE n 1.092 0.0100 0.980 0.0157 +JSU C12 H20 SINGLE n 1.092 0.0100 0.980 0.0157 +JSU C18 H21 SINGLE n 1.092 0.0100 0.971 0.0135 +JSU C18 H22 SINGLE n 1.092 0.0100 0.971 0.0135 +JSU C18 H23 SINGLE n 1.092 0.0100 0.971 0.0135 +JSU C19 H24 SINGLE n 1.092 0.0100 0.971 0.0135 +JSU C19 H25 SINGLE n 1.092 0.0100 0.971 0.0135 +JSU C19 H26 SINGLE n 1.092 0.0100 0.971 0.0135 +JSU C20 H27 SINGLE n 1.092 0.0100 0.971 0.0135 +JSU C20 H28 SINGLE n 1.092 0.0100 0.971 0.0135 +JSU C20 H29 SINGLE n 1.092 0.0100 0.971 0.0135 +JSU C21 H30 SINGLE n 1.092 0.0100 0.971 0.0135 +JSU C21 H31 SINGLE n 1.092 0.0100 0.971 0.0135 +JSU C21 H32 SINGLE n 1.092 0.0100 0.971 0.0135 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +JSU N1 C1 O1 125.896 1.55 +JSU N1 C1 N2 108.208 1.50 +JSU O1 C1 N2 125.896 1.55 +JSU C1 N1 C2 113.758 1.58 +JSU C1 N1 H1 121.984 3.00 +JSU C2 N1 H1 124.258 3.00 +JSU C3 S1 C5 89.912 3.00 +JSU N1 C2 C3 114.000 3.00 +JSU N1 C2 C4 102.833 1.50 +JSU N1 C2 H2 110.185 1.50 +JSU C3 C2 C4 108.476 3.00 +JSU C3 C2 H2 110.608 1.50 +JSU C4 C2 H2 110.728 1.50 +JSU C1 N2 C4 113.758 1.58 +JSU C1 N2 H3 121.984 3.00 +JSU C4 N2 H3 124.258 3.00 +JSU S1 C3 C2 106.405 3.00 +JSU S1 C3 H4 110.460 1.50 +JSU S1 C3 H5 110.460 1.50 +JSU C2 C3 H4 110.391 1.50 +JSU C2 C3 H5 110.391 1.50 +JSU H4 C3 H5 108.555 1.50 +JSU C10 N3 C11 123.417 3.00 +JSU C10 N3 H6 118.165 3.00 +JSU C11 N3 H6 118.418 3.00 +JSU C2 C4 N2 102.833 1.50 +JSU C2 C4 C5 108.461 1.50 +JSU C2 C4 H7 110.728 1.50 +JSU N2 C4 C5 114.000 3.00 +JSU N2 C4 H7 110.185 1.50 +JSU C5 C4 H7 110.742 1.50 +JSU S1 C5 C4 104.439 3.00 +JSU S1 C5 C6 112.468 3.00 +JSU S1 C5 H8 107.905 1.50 +JSU C4 C5 C6 115.638 3.00 +JSU C4 C5 H8 108.008 1.50 +JSU C6 C5 H8 107.958 1.50 +JSU C5 C6 C7 114.367 3.00 +JSU C5 C6 H9 108.636 1.50 +JSU C5 C6 H10 108.636 1.50 +JSU C7 C6 H9 108.645 1.50 +JSU C7 C6 H10 108.645 1.50 +JSU H9 C6 H10 107.591 1.50 +JSU C6 C7 C8 112.579 3.00 +JSU C6 C7 H11 109.093 1.50 +JSU C6 C7 H12 109.093 1.50 +JSU C8 C7 H11 108.661 1.50 +JSU C8 C7 H12 108.661 1.50 +JSU H11 C7 H12 107.572 1.94 +JSU C7 C8 C9 113.986 3.00 +JSU C7 C8 H13 108.606 1.80 +JSU C7 C8 H14 108.606 1.80 +JSU C9 C8 H13 108.843 1.50 +JSU C9 C8 H14 108.843 1.50 +JSU H13 C8 H14 107.566 1.82 +JSU C8 C9 C10 112.779 1.69 +JSU C8 C9 H15 108.951 1.50 +JSU C8 C9 H16 108.951 1.50 +JSU C10 C9 H15 108.933 1.50 +JSU C10 C9 H16 108.933 1.50 +JSU H15 C9 H16 107.827 1.56 +JSU O2 C10 N3 121.672 1.50 +JSU O2 C10 C9 121.605 1.50 +JSU N3 C10 C9 116.724 2.00 +JSU N3 C11 C12 112.282 3.00 +JSU N3 C11 H17 108.798 1.50 +JSU N3 C11 H18 108.798 1.50 +JSU C12 C11 H17 108.978 3.00 +JSU C12 C11 H18 108.978 3.00 +JSU H17 C11 H18 108.530 3.00 +JSU C11 C12 C13 113.122 3.00 +JSU C11 C12 H19 108.873 1.50 +JSU C11 C12 H20 108.873 1.50 +JSU C13 C12 H19 109.035 1.50 +JSU C13 C12 H20 109.035 1.50 +JSU H19 C12 H20 107.743 1.50 +JSU C12 C13 C14 126.000 3.00 +JSU C12 C13 C17 126.000 3.00 +JSU C14 C13 C17 108.000 1.50 +JSU C13 C14 C15 108.000 1.50 +JSU C13 C14 C18 126.000 3.00 +JSU C15 C14 C18 126.000 3.00 +JSU C14 C15 C16 108.000 1.50 +JSU C14 C15 C19 126.000 3.00 +JSU C16 C15 C19 126.000 3.00 +JSU C15 C16 C17 108.000 1.50 +JSU C15 C16 C20 126.000 3.00 +JSU C17 C16 C20 126.000 3.00 +JSU C13 C17 C16 108.000 1.50 +JSU C13 C17 C21 126.000 3.00 +JSU C16 C17 C21 126.000 3.00 +JSU C14 C18 H21 109.590 1.50 +JSU C14 C18 H22 109.590 1.50 +JSU C14 C18 H23 109.590 1.50 +JSU H21 C18 H22 109.322 1.87 +JSU H21 C18 H23 109.322 1.87 +JSU H22 C18 H23 109.322 1.87 +JSU C15 C19 H24 109.590 1.50 +JSU C15 C19 H25 109.590 1.50 +JSU C15 C19 H26 109.590 1.50 +JSU H24 C19 H25 109.322 1.87 +JSU H24 C19 H26 109.322 1.87 +JSU H25 C19 H26 109.322 1.87 +JSU C16 C20 H27 109.590 1.50 +JSU C16 C20 H28 109.590 1.50 +JSU C16 C20 H29 109.590 1.50 +JSU H27 C20 H28 109.322 1.87 +JSU H27 C20 H29 109.322 1.87 +JSU H28 C20 H29 109.322 1.87 +JSU C17 C21 H30 109.590 1.50 +JSU C17 C21 H31 109.590 1.50 +JSU C17 C21 H32 109.590 1.50 +JSU H30 C21 H31 109.322 1.87 +JSU H30 C21 H32 109.322 1.87 +JSU H31 C21 H32 109.322 1.87 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +JSU sp3_sp3_1 C2 C4 C5 C6 60.000 10.0 3 +JSU sp3_sp3_2 S1 C5 C6 C7 180.000 10.0 3 +JSU sp3_sp3_3 C5 C6 C7 C8 180.000 10.0 3 +JSU sp3_sp3_4 C6 C7 C8 C9 180.000 10.0 3 +JSU sp3_sp3_5 C7 C8 C9 C10 180.000 10.0 3 +JSU sp2_sp3_1 O2 C10 C9 C8 120.000 20.0 6 +JSU sp3_sp3_6 N3 C11 C12 C13 180.000 10.0 3 +JSU sp2_sp3_2 C14 C13 C12 C11 -90.000 20.0 6 +JSU const_0 C12 C13 C14 C18 0.000 0.0 1 +JSU const_1 C12 C13 C17 C21 0.000 0.0 1 +JSU sp2_sp2_1 O1 C1 N1 C2 180.000 5.0 1 +JSU sp2_sp2_2 O1 C1 N2 C4 180.000 5.0 1 +JSU const_2 C18 C14 C15 C19 0.000 0.0 1 +JSU sp2_sp3_3 C13 C14 C18 H21 150.000 20.0 6 +JSU const_3 C19 C15 C16 C20 0.000 0.0 1 +JSU sp2_sp3_4 C14 C15 C19 H24 150.000 20.0 6 +JSU const_4 C20 C16 C17 C21 0.000 0.0 1 +JSU sp2_sp3_5 C15 C16 C20 H27 150.000 20.0 6 +JSU sp2_sp3_6 C13 C17 C21 H30 150.000 20.0 6 +JSU sp2_sp3_7 C1 N1 C2 C3 120.000 20.0 6 +JSU sp3_sp3_7 C6 C5 S1 C3 60.000 10.0 3 +JSU sp3_sp3_8 C2 C3 S1 C5 60.000 10.0 3 +JSU sp3_sp3_9 N1 C2 C4 N2 60.000 10.0 3 +JSU sp3_sp3_10 N1 C2 C3 S1 180.000 10.0 3 +JSU sp2_sp3_8 C1 N2 C4 C2 0.000 20.0 6 +JSU sp2_sp2_3 O2 C10 N3 C11 0.000 5.0 2 +JSU sp2_sp3_9 C10 N3 C11 C12 120.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +JSU chir_1 C2 N1 C3 C4 negative +JSU chir_2 C4 N2 C5 C2 positive +JSU chir_3 C5 S1 C4 C6 negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +JSU plan-1 C12 0.020 +JSU plan-1 C13 0.020 +JSU plan-1 C14 0.020 +JSU plan-1 C15 0.020 +JSU plan-1 C16 0.020 +JSU plan-1 C17 0.020 +JSU plan-1 C18 0.020 +JSU plan-1 C19 0.020 +JSU plan-1 C20 0.020 +JSU plan-1 C21 0.020 +JSU plan-2 C1 0.020 +JSU plan-2 N1 0.020 +JSU plan-2 N2 0.020 +JSU plan-2 O1 0.020 +JSU plan-3 C1 0.020 +JSU plan-3 C2 0.020 +JSU plan-3 H1 0.020 +JSU plan-3 N1 0.020 +JSU plan-4 C1 0.020 +JSU plan-4 C4 0.020 +JSU plan-4 H3 0.020 +JSU plan-4 N2 0.020 +JSU plan-5 C10 0.020 +JSU plan-5 C11 0.020 +JSU plan-5 H6 0.020 +JSU plan-5 N3 0.020 +JSU plan-6 C10 0.020 +JSU plan-6 C9 0.020 +JSU plan-6 N3 0.020 +JSU plan-6 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JSU ring-1 S1 NO +JSU ring-1 C2 NO +JSU ring-1 C3 NO +JSU ring-1 C4 NO +JSU ring-1 C5 NO +JSU ring-2 C1 NO +JSU ring-2 N1 NO +JSU ring-2 C2 NO +JSU ring-2 N2 NO +JSU ring-2 C4 NO +JSU ring-3 C13 YES +JSU ring-3 C14 YES +JSU ring-3 C15 YES +JSU ring-3 C16 YES +JSU ring-3 C17 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JSU acedrg 311 'dictionary generator' +JSU 'acedrg_database' 12 'data source' +JSU rdkit 2019.09.1 'Chemoinformatics tool' +JSU servalcat 0.4.95 'optimization tool' +JSU metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/JY1.cif b/j/JY1.cif index c37db3a3f..8ac330aeb 100644 --- a/j/JY1.cif +++ b/j/JY1.cif @@ -7,149 +7,146 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JY1 JY1 '"bis[diethyl(methyl)-lambda~5~-phosp' NON-POLYMER 131 53 . +JY1 JY1 . NON-POLYMER 126 52 . data_comp_JY1 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JY1 O53 O O 0.000 0.065 -0.006 0.035 -JY1 C52 C C 0.000 -0.235 1.131 0.343 -JY1 C51 C CH2 0.000 0.689 2.305 0.096 -JY1 H69 H H 0.000 0.882 2.463 -0.966 -JY1 H70 H H 0.000 1.637 2.203 0.625 -JY1 C50 C CH2 0.000 -0.087 3.501 0.660 -JY1 H68 H H 0.000 -0.317 4.242 -0.106 -JY1 H67 H H 0.000 0.438 3.983 1.484 -JY1 N47 N N 0.000 -1.376 1.566 0.909 -JY1 C48 C C 0.000 -1.372 2.884 1.170 -JY1 O49 O O 0.000 -2.235 3.545 1.714 -JY1 C46 C CH2 0.000 -2.482 0.675 1.273 -JY1 H65 H H 0.000 -3.005 1.062 2.146 -JY1 H66 H H 0.000 -2.105 -0.324 1.490 -JY1 C45 C CH2 0.000 -3.445 0.611 0.086 -JY1 H63 H H 0.000 -2.893 0.236 -0.776 -JY1 H64 H H 0.000 -3.795 1.623 -0.119 -JY1 N44 N NH1 0.000 -4.587 -0.256 0.348 -JY1 H76 H H 0.000 -4.748 -0.605 1.238 -JY1 C42 C C 0.000 -5.423 -0.565 -0.680 -JY1 O43 O O 0.000 -5.577 0.205 -1.609 -JY1 C41 C CH2 0.000 -6.578 -1.445 -0.286 -JY1 H61 H H 0.000 -6.923 -1.181 0.713 -JY1 H62 H H 0.000 -6.271 -2.490 -0.300 -JY1 N34 N NT1 0.000 -7.656 -1.241 -1.243 -JY1 H74 H H 0.000 -7.631 -0.566 -1.993 -JY1 C33 C CH2 0.000 -8.782 -2.139 -0.980 -JY1 H46 H H 0.000 -8.482 -2.887 -0.246 -JY1 H47 H H 0.000 -9.070 -2.636 -1.906 -JY1 P28 P P1 0.000 -10.203 -1.177 -0.331 -JY1 H72 H H 0.000 -11.561 -1.707 -0.519 -JY1 C29 C CH2 0.000 -9.935 0.635 -0.473 -JY1 H36 H H 0.000 -8.910 0.822 -0.154 -JY1 H37 H H 0.000 -10.624 1.106 0.228 -JY1 C30 C CH3 0.000 -10.150 1.217 -1.873 -JY1 H40 H H 0.000 -11.177 1.030 -2.191 -JY1 H39 H H 0.000 -9.967 2.292 -1.852 -JY1 H38 H H 0.000 -9.461 0.745 -2.574 -JY1 C31 C CH2 0.000 -9.492 -1.164 1.348 -JY1 H41 H H 0.000 -10.278 -0.754 1.982 -JY1 H42 H H 0.000 -8.663 -0.457 1.295 -JY1 C32 C CH3 0.000 -9.010 -2.455 1.923 -JY1 H45 H H 0.000 -9.788 -3.206 1.809 -JY1 H44 H H 0.000 -8.114 -2.767 1.392 -JY1 H43 H H 0.000 -8.785 -2.312 2.977 -JY1 RH01 RH RH 0.000 -12.286 -1.891 0.003 -JY1 P02 P P1 0.000 -12.111 -3.510 1.499 -JY1 H75 H H 0.000 -11.428 -4.725 1.031 -JY1 C07 C CH3 0.000 -13.907 -3.716 1.895 -JY1 H25 H H 0.000 -14.074 -4.713 2.301 -JY1 H24 H H 0.000 -14.201 -2.968 2.630 -JY1 H23 H H 0.000 -14.493 -3.587 0.987 -JY1 C05 C CH2 0.000 -11.250 -2.593 2.834 -JY1 H18 H H 0.000 -11.960 -1.806 3.094 -JY1 H19 H H 0.000 -10.393 -2.152 2.322 -JY1 C06 C CH3 0.000 -10.776 -3.304 4.115 -JY1 H22 H H 0.000 -10.066 -4.091 3.856 -JY1 H21 H H 0.000 -10.291 -2.583 4.776 -JY1 H20 H H 0.000 -11.632 -3.744 4.628 -JY1 C03 C CH2 0.000 -11.195 -4.774 0.558 -JY1 H13 H H 0.000 -11.410 -4.529 -0.482 -JY1 H14 H H 0.000 -11.695 -5.706 0.820 -JY1 C04 C CH3 0.000 -9.702 -4.930 0.743 -JY1 H17 H H 0.000 -9.480 -5.024 1.805 -JY1 H16 H H 0.000 -9.366 -5.823 0.218 -JY1 H15 H H 0.000 -9.196 -4.055 0.338 -JY1 P36 P P1 0.000 -13.084 -2.737 -1.856 -JY1 H78 H H 0.000 -12.276 -3.901 -2.248 -JY1 C37 C CH2 0.000 -14.686 -3.307 -1.203 -JY1 H51 H H 0.000 -15.388 -3.236 -2.034 -JY1 H52 H H 0.000 -14.965 -2.590 -0.430 -JY1 C38 C CH3 0.000 -14.720 -4.708 -0.629 -JY1 H55 H H 0.000 -14.062 -4.759 0.236 -JY1 H54 H H 0.000 -15.738 -4.950 -0.329 -JY1 H53 H H 0.000 -14.384 -5.415 -1.385 -JY1 C39 C CH2 0.000 -13.832 -1.992 -3.342 -JY1 H56 H H 0.000 -13.037 -1.470 -3.877 -JY1 H57 H H 0.000 -14.575 -1.269 -3.002 -JY1 C40 C CH3 0.000 -14.500 -3.015 -4.281 -JY1 H60 H H 0.000 -15.295 -3.537 -3.746 -JY1 H59 H H 0.000 -14.923 -2.497 -5.143 -JY1 H58 H H 0.000 -13.757 -3.737 -4.622 -JY1 C35 C CH3 0.000 -11.487 -2.442 -2.748 -JY1 H50 H H 0.000 -11.551 -2.866 -3.748 -JY1 H49 H H 0.000 -11.305 -1.372 -2.815 -JY1 H48 H H 0.000 -10.676 -2.918 -2.200 -JY1 P10 P P1 0.000 -13.722 -0.309 0.553 -JY1 H77 H H 0.000 -14.850 -0.750 1.385 -JY1 C11 C CH2 0.000 -14.182 0.404 -1.065 -JY1 H1 H H 0.000 -13.311 0.273 -1.706 -JY1 H2 H H 0.000 -14.344 1.467 -0.886 -JY1 C12 C CH3 0.000 -15.401 -0.187 -1.740 -JY1 H5 H H 0.000 -16.167 -0.381 -0.992 -JY1 H4 H H 0.000 -15.780 0.517 -2.478 -JY1 H3 H H 0.000 -15.124 -1.118 -2.230 -JY1 C13 C CH2 0.000 -13.014 1.324 0.999 -JY1 H6 H H 0.000 -13.780 2.058 0.746 -JY1 H7 H H 0.000 -12.152 1.462 0.347 -JY1 C14 C CH3 0.000 -12.591 1.510 2.448 -JY1 H10 H H 0.000 -11.826 0.775 2.698 -JY1 H9 H H 0.000 -12.189 2.514 2.581 -JY1 H8 H H 0.000 -13.455 1.373 3.097 -JY1 C09 C CH2 0.000 -15.512 -0.552 0.928 -JY1 H26 H H 0.000 -15.599 -1.204 1.798 -JY1 H27 H H 0.000 -15.986 -1.029 0.070 -JY1 N08 N NT1 0.000 -16.169 0.722 1.204 -JY1 H71 H H 0.000 -15.950 1.259 2.030 -JY1 C15 C CH2 0.000 -17.140 1.177 0.250 -JY1 H11 H H 0.000 -17.961 0.461 0.197 -JY1 H12 H H 0.000 -16.673 1.265 -0.731 -JY1 C16 C C 0.000 -17.670 2.519 0.676 -JY1 O17 O O 0.000 -17.125 3.100 1.598 -JY1 N18 N NH1 0.000 -18.114 3.212 -0.411 -JY1 H73 H H 0.000 -18.027 2.839 -1.303 -JY1 C19 C CH2 0.000 -18.720 4.518 -0.214 -JY1 H28 H H 0.000 -17.925 5.213 0.054 -JY1 H29 H H 0.000 -19.422 4.433 0.616 -JY1 C20 C CH2 0.000 -19.454 5.034 -1.452 -JY1 H30 H H 0.000 -20.259 4.353 -1.731 -JY1 H31 H H 0.000 -18.763 5.139 -2.289 -JY1 N21 N N 0.000 -20.016 6.346 -1.111 -JY1 C22 C C 0.000 -19.368 7.506 -1.319 -JY1 O23 O O 0.000 -18.262 7.674 -1.794 -JY1 C26 C C 0.000 -21.257 6.512 -0.616 -JY1 O27 O O 0.000 -22.085 5.659 -0.365 -JY1 C25 C CH2 0.000 -21.517 7.984 -0.374 -JY1 H34 H H 0.000 -21.676 8.207 0.681 -JY1 H35 H H 0.000 -22.362 8.355 -0.954 -JY1 C24 C CH2 0.000 -20.228 8.663 -0.853 -JY1 H33 H H 0.000 -19.718 9.196 -0.051 -JY1 H32 H H 0.000 -20.404 9.344 -1.686 +JY1 RH01 RH01 RH RH 8.00 9.096 -21.703 20.896 +JY1 C11 C11 C CH2 0 9.345 -25.521 20.374 +JY1 C12 C12 C CH3 0 8.407 -25.720 19.210 +JY1 C13 C13 C CH2 0 11.602 -24.137 21.703 +JY1 C14 C14 C CH3 0 12.571 -25.291 21.530 +JY1 C15 C15 C CH2 0 11.058 -23.341 16.346 +JY1 C03 C03 C CH2 0 7.483 -20.914 17.658 +JY1 C04 C04 C CH3 0 6.984 -22.297 17.967 +JY1 C05 C05 C CH2 0 7.760 -18.617 19.441 +JY1 C06 C06 C CH3 0 8.646 -17.419 19.704 +JY1 C07 C07 C CH3 0 10.036 -19.673 17.878 +JY1 C09 C09 C CH2 0 11.239 -23.840 18.775 +JY1 C16 C16 C C 0 11.107 -24.682 15.627 +JY1 C19 C19 C CH2 0 12.342 -26.023 13.951 +JY1 C20 C20 C CH2 0 13.472 -26.750 14.656 +JY1 C22 C22 C CR5 0 15.636 -26.902 13.367 +JY1 C24 C24 C CH2 0 16.903 -26.108 13.253 +JY1 C25 C25 C CH2 0 16.629 -24.823 14.004 +JY1 C26 C26 C CR5 0 15.336 -25.066 14.723 +JY1 C29 C29 C CH2 0 11.977 -19.606 21.272 +JY1 C30 C30 C CH3 0 12.747 -20.608 20.458 +JY1 C31 C31 C CH2 0 11.636 -21.071 23.748 +JY1 C32 C32 C CH3 0 10.813 -21.849 24.733 +JY1 C33 C33 C CH2 0 10.100 -18.748 23.145 +JY1 C35 C35 C CH3 0 7.204 -22.277 23.761 +JY1 C37 C37 C CH2 0 6.199 -23.886 21.599 +JY1 C38 C38 C CH3 0 4.848 -24.229 22.197 +JY1 C39 C39 C CH2 0 5.520 -20.915 21.958 +JY1 C40 C40 C CH3 0 4.762 -20.790 20.666 +JY1 C41 C41 C CH2 0 7.684 -18.192 23.490 +JY1 C42 C42 C C 0 7.396 -16.750 23.889 +JY1 C45 C45 C CH2 0 8.294 -14.440 24.036 +JY1 C46 C46 C CH2 0 8.676 -14.265 25.496 +JY1 C48 C48 C CR5 0 6.790 -14.757 27.106 +JY1 C50 C50 C CH2 0 5.621 -14.007 27.673 +JY1 C51 C51 C CH2 0 5.910 -12.552 27.373 +JY1 C52 C52 C CR5 0 7.087 -12.573 26.444 +JY1 N08 N08 N N31 0 10.389 -23.415 17.651 +JY1 N18 N18 N NH1 0 11.991 -24.781 14.620 +JY1 N21 N21 N NR5 0 14.790 -26.251 14.252 +JY1 N34 N34 N N31 0 8.913 -18.801 24.028 +JY1 N44 N44 N NH1 0 8.330 -15.826 23.595 +JY1 N47 N47 N NR5 0 7.534 -13.880 26.331 +JY1 O17 O17 O O 0 10.345 -25.603 15.968 +JY1 O23 O23 O O 0 15.383 -27.962 12.783 +JY1 O27 O27 O O 0 14.819 -24.332 15.573 +JY1 O43 O43 O O 0 6.313 -16.474 24.425 +JY1 O49 O49 O O 0 7.041 -15.956 27.273 +JY1 O53 O53 O O 0 7.582 -11.597 25.869 +JY1 P02 P02 P P1 -2 8.626 -20.196 18.941 +JY1 P10 P10 P P1 -2 10.301 -23.920 20.385 +JY1 P28 P28 P P1 -2 10.664 -20.336 22.350 +JY1 P36 P36 P P1 -2 6.877 -22.186 21.960 +JY1 H1 H1 H H 0 9.969 -26.254 20.358 +JY1 H2 H2 H H 0 8.831 -25.571 21.187 +JY1 H3 H3 H H 0 7.927 -26.562 19.321 +JY1 H4 H4 H H 0 8.912 -25.746 18.376 +JY1 H5 H5 H H 0 7.766 -24.987 19.177 +JY1 H6 H6 H H 0 12.129 -23.335 21.732 +JY1 H7 H7 H H 0 11.157 -24.247 22.550 +JY1 H8 H8 H H 0 13.177 -25.318 22.294 +JY1 H9 H9 H H 0 13.093 -25.171 20.714 +JY1 H10 H10 H H 0 12.082 -26.134 21.480 +JY1 H11 H11 H H 0 10.579 -22.704 15.783 +JY1 H12 H12 H H 0 11.970 -23.007 16.460 +JY1 H13 H13 H H 0 6.714 -20.342 17.567 +JY1 H14 H14 H H 0 7.939 -20.953 16.810 +JY1 H15 H15 H H 0 6.248 -22.520 17.366 +JY1 H16 H16 H H 0 6.674 -22.340 18.890 +JY1 H17 H17 H H 0 7.703 -22.943 17.842 +JY1 H18 H18 H H 0 7.149 -18.367 18.739 +JY1 H19 H19 H H 0 7.253 -18.794 20.241 +JY1 H20 H20 H H 0 8.150 -16.755 20.220 +JY1 H21 H21 H H 0 8.923 -17.021 18.857 +JY1 H22 H22 H H 0 9.437 -17.694 20.204 +JY1 H23 H23 H H 0 10.749 -19.315 18.435 +JY1 H24 H24 H H 0 9.736 -18.986 17.257 +JY1 H25 H25 H H 0 10.370 -20.435 17.376 +JY1 H26 H26 H H 0 11.606 -24.731 18.592 +JY1 H27 H27 H H 0 11.986 -23.214 18.878 +JY1 H28 H28 H H 0 11.556 -26.609 13.909 +JY1 H29 H29 H H 0 12.615 -25.823 13.029 +JY1 H30 H30 H H 0 13.408 -27.709 14.460 +JY1 H31 H31 H H 0 13.370 -26.636 15.625 +JY1 H32 H32 H H 0 17.111 -25.927 12.320 +JY1 H33 H33 H H 0 17.647 -26.591 13.653 +JY1 H34 H34 H H 0 16.544 -24.074 13.388 +JY1 H35 H35 H H 0 17.343 -24.631 14.636 +JY1 H36 H36 H H 0 11.560 -18.983 20.666 +JY1 H37 H37 H H 0 12.601 -19.130 21.832 +JY1 H38 H38 H H 0 13.435 -20.148 19.940 +JY1 H39 H39 H H 0 12.140 -21.068 19.850 +JY1 H40 H40 H H 0 13.169 -21.259 21.050 +JY1 H41 H41 H H 0 12.306 -21.656 23.382 +JY1 H42 H42 H H 0 12.081 -20.361 24.224 +JY1 H43 H43 H H 0 11.391 -22.201 25.437 +JY1 H44 H44 H H 0 10.371 -22.590 24.277 +JY1 H45 H45 H H 0 10.139 -21.266 25.130 +JY1 H46 H46 H H 0 9.952 -18.106 22.424 +JY1 H47 H47 H H 0 10.859 -18.424 23.670 +JY1 H48 H48 H H 0 7.606 -21.444 24.061 +JY1 H49 H49 H H 0 7.811 -23.015 23.944 +JY1 H50 H50 H H 0 6.367 -22.421 24.236 +JY1 H51 H51 H H 0 6.129 -23.983 20.643 +JY1 H52 H52 H H 0 6.831 -24.534 21.929 +JY1 H53 H53 H H 0 4.621 -25.150 21.971 +JY1 H54 H54 H H 0 4.165 -23.633 21.836 +JY1 H55 H55 H H 0 4.877 -24.135 23.168 +JY1 H56 H56 H H 0 4.891 -21.134 22.656 +JY1 H57 H57 H H 0 5.903 -20.059 22.139 +JY1 H58 H58 H H 0 4.059 -20.120 20.762 +JY1 H59 H59 H H 0 4.360 -21.649 20.436 +JY1 H60 H60 H H 0 5.371 -20.518 19.954 +JY1 H61 H61 H H 0 7.689 -18.246 22.515 +JY1 H62 H62 H H 0 6.929 -18.733 23.790 +JY1 H63 H63 H H 0 8.914 -13.917 23.482 +JY1 H64 H64 H H 0 7.392 -14.081 23.891 +JY1 H65 H65 H H 0 9.370 -13.575 25.563 +JY1 H66 H66 H H 0 9.059 -15.104 25.833 +JY1 H67 H67 H H 0 5.550 -14.157 28.631 +JY1 H68 H68 H H 0 4.793 -14.291 27.248 +JY1 H69 H69 H H 0 6.125 -12.067 28.188 +JY1 H70 H70 H H 0 5.144 -12.128 26.948 +JY1 H71 H71 H H 0 10.027 -22.643 17.832 +JY1 H73 H73 H H 0 12.378 -24.045 14.340 +JY1 H74 H74 H H 0 9.100 -18.448 24.822 +JY1 H76 H76 H H 0 8.988 -16.062 23.076 loop_ _chem_comp_tree.comp_id @@ -157,281 +154,409 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -JY1 O53 n/a C52 START -JY1 C52 O53 N47 . -JY1 C51 C52 C50 . -JY1 H69 C51 . . -JY1 H70 C51 . . -JY1 C50 C51 H67 . -JY1 H68 C50 . . -JY1 H67 C50 . . -JY1 N47 C52 C46 . -JY1 C48 N47 O49 . -JY1 O49 C48 . . -JY1 C46 N47 C45 . -JY1 H65 C46 . . -JY1 H66 C46 . . -JY1 C45 C46 N44 . -JY1 H63 C45 . . -JY1 H64 C45 . . -JY1 N44 C45 C42 . -JY1 H76 N44 . . -JY1 C42 N44 C41 . -JY1 O43 C42 . . -JY1 C41 C42 N34 . -JY1 H61 C41 . . -JY1 H62 C41 . . -JY1 N34 C41 C33 . -JY1 H74 N34 . . -JY1 C33 N34 P28 . -JY1 H46 C33 . . -JY1 H47 C33 . . -JY1 P28 C33 RH01 . -JY1 H72 P28 . . -JY1 C29 P28 C30 . -JY1 H36 C29 . . -JY1 H37 C29 . . -JY1 C30 C29 H38 . -JY1 H40 C30 . . -JY1 H39 C30 . . -JY1 H38 C30 . . -JY1 C31 P28 C32 . -JY1 H41 C31 . . -JY1 H42 C31 . . -JY1 C32 C31 H43 . -JY1 H45 C32 . . -JY1 H44 C32 . . -JY1 H43 C32 . . -JY1 RH01 P28 P10 . -JY1 P02 RH01 C03 . -JY1 H75 P02 . . -JY1 C07 P02 H23 . -JY1 H25 C07 . . -JY1 H24 C07 . . -JY1 H23 C07 . . -JY1 C05 P02 C06 . -JY1 H18 C05 . . -JY1 H19 C05 . . -JY1 C06 C05 H20 . -JY1 H22 C06 . . -JY1 H21 C06 . . -JY1 H20 C06 . . -JY1 C03 P02 C04 . -JY1 H13 C03 . . -JY1 H14 C03 . . -JY1 C04 C03 H15 . -JY1 H17 C04 . . -JY1 H16 C04 . . -JY1 H15 C04 . . -JY1 P36 RH01 C35 . -JY1 H78 P36 . . -JY1 C37 P36 C38 . -JY1 H51 C37 . . -JY1 H52 C37 . . -JY1 C38 C37 H53 . -JY1 H55 C38 . . -JY1 H54 C38 . . -JY1 H53 C38 . . -JY1 C39 P36 C40 . -JY1 H56 C39 . . -JY1 H57 C39 . . -JY1 C40 C39 H58 . -JY1 H60 C40 . . -JY1 H59 C40 . . -JY1 H58 C40 . . -JY1 C35 P36 H48 . -JY1 H50 C35 . . -JY1 H49 C35 . . -JY1 H48 C35 . . -JY1 P10 RH01 C09 . -JY1 H77 P10 . . -JY1 C11 P10 C12 . -JY1 H1 C11 . . -JY1 H2 C11 . . -JY1 C12 C11 H3 . -JY1 H5 C12 . . -JY1 H4 C12 . . -JY1 H3 C12 . . -JY1 C13 P10 C14 . -JY1 H6 C13 . . -JY1 H7 C13 . . -JY1 C14 C13 H8 . -JY1 H10 C14 . . -JY1 H9 C14 . . -JY1 H8 C14 . . -JY1 C09 P10 N08 . -JY1 H26 C09 . . -JY1 H27 C09 . . -JY1 N08 C09 C15 . -JY1 H71 N08 . . -JY1 C15 N08 C16 . -JY1 H11 C15 . . -JY1 H12 C15 . . -JY1 C16 C15 N18 . -JY1 O17 C16 . . -JY1 N18 C16 C19 . -JY1 H73 N18 . . -JY1 C19 N18 C20 . -JY1 H28 C19 . . -JY1 H29 C19 . . -JY1 C20 C19 N21 . -JY1 H30 C20 . . -JY1 H31 C20 . . -JY1 N21 C20 C26 . -JY1 C22 N21 O23 . -JY1 O23 C22 . . -JY1 C26 N21 C25 . -JY1 O27 C26 . . -JY1 C25 C26 C24 . -JY1 H34 C25 . . -JY1 H35 C25 . . -JY1 C24 C25 H32 . -JY1 H33 C24 . . -JY1 H32 C24 . END -JY1 C22 C24 . ADD -JY1 C48 C50 . ADD +JY1 O53 n/a C52 START +JY1 C52 O53 N47 . +JY1 C51 C52 C50 . +JY1 H69 C51 . . +JY1 H70 C51 . . +JY1 C50 C51 H67 . +JY1 H68 C50 . . +JY1 H67 C50 . . +JY1 N47 C52 C46 . +JY1 C48 N47 O49 . +JY1 O49 C48 . . +JY1 C46 N47 C45 . +JY1 H65 C46 . . +JY1 H66 C46 . . +JY1 C45 C46 N44 . +JY1 H63 C45 . . +JY1 H64 C45 . . +JY1 N44 C45 C42 . +JY1 H76 N44 . . +JY1 C42 N44 C41 . +JY1 O43 C42 . . +JY1 C41 C42 N34 . +JY1 H61 C41 . . +JY1 H62 C41 . . +JY1 N34 C41 C33 . +JY1 H74 N34 . . +JY1 C33 N34 P28 . +JY1 H46 C33 . . +JY1 H47 C33 . . +JY1 P28 C33 RH01 . +JY1 H72 P28 . . +JY1 C29 P28 C30 . +JY1 H36 C29 . . +JY1 H37 C29 . . +JY1 C30 C29 H38 . +JY1 H40 C30 . . +JY1 H39 C30 . . +JY1 H38 C30 . . +JY1 C31 P28 C32 . +JY1 H41 C31 . . +JY1 H42 C31 . . +JY1 C32 C31 H43 . +JY1 H45 C32 . . +JY1 H44 C32 . . +JY1 H43 C32 . . +JY1 RH01 P28 P10 . +JY1 P02 RH01 C03 . +JY1 H75 P02 . . +JY1 C07 P02 H23 . +JY1 H25 C07 . . +JY1 H24 C07 . . +JY1 H23 C07 . . +JY1 C05 P02 C06 . +JY1 H18 C05 . . +JY1 H19 C05 . . +JY1 C06 C05 H20 . +JY1 H22 C06 . . +JY1 H21 C06 . . +JY1 H20 C06 . . +JY1 C03 P02 C04 . +JY1 H13 C03 . . +JY1 H14 C03 . . +JY1 C04 C03 H15 . +JY1 H17 C04 . . +JY1 H16 C04 . . +JY1 H15 C04 . . +JY1 P36 RH01 C35 . +JY1 H78 P36 . . +JY1 C37 P36 C38 . +JY1 H51 C37 . . +JY1 H52 C37 . . +JY1 C38 C37 H53 . +JY1 H55 C38 . . +JY1 H54 C38 . . +JY1 H53 C38 . . +JY1 C39 P36 C40 . +JY1 H56 C39 . . +JY1 H57 C39 . . +JY1 C40 C39 H58 . +JY1 H60 C40 . . +JY1 H59 C40 . . +JY1 H58 C40 . . +JY1 C35 P36 H48 . +JY1 H50 C35 . . +JY1 H49 C35 . . +JY1 H48 C35 . . +JY1 P10 RH01 C09 . +JY1 H77 P10 . . +JY1 C11 P10 C12 . +JY1 H1 C11 . . +JY1 H2 C11 . . +JY1 C12 C11 H3 . +JY1 H5 C12 . . +JY1 H4 C12 . . +JY1 H3 C12 . . +JY1 C13 P10 C14 . +JY1 H6 C13 . . +JY1 H7 C13 . . +JY1 C14 C13 H8 . +JY1 H10 C14 . . +JY1 H9 C14 . . +JY1 H8 C14 . . +JY1 C09 P10 N08 . +JY1 H26 C09 . . +JY1 H27 C09 . . +JY1 N08 C09 C15 . +JY1 H71 N08 . . +JY1 C15 N08 C16 . +JY1 H11 C15 . . +JY1 H12 C15 . . +JY1 C16 C15 N18 . +JY1 O17 C16 . . +JY1 N18 C16 C19 . +JY1 H73 N18 . . +JY1 C19 N18 C20 . +JY1 H28 C19 . . +JY1 H29 C19 . . +JY1 C20 C19 N21 . +JY1 H30 C20 . . +JY1 H31 C20 . . +JY1 N21 C20 C26 . +JY1 C22 N21 O23 . +JY1 O23 C22 . . +JY1 C26 N21 C25 . +JY1 O27 C26 . . +JY1 C25 C26 C24 . +JY1 H34 C25 . . +JY1 H35 C25 . . +JY1 C24 C25 H32 . +JY1 H33 C24 . . +JY1 H32 C24 . END +JY1 C22 C24 . ADD +JY1 C48 C50 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JY1 C11 C(CH3)(PCC)(H)2 +JY1 C12 C(CHHP)(H)3 +JY1 C13 C(CH3)(PCC)(H)2 +JY1 C14 C(CHHP)(H)3 +JY1 C15 C(CNO)(NCH)(H)2 +JY1 C03 C(CH3)(PCC)(H)2 +JY1 C04 C(CHHP)(H)3 +JY1 C05 C(CH3)(PCC)(H)2 +JY1 C06 C(CHHP)(H)3 +JY1 C07 C(PCC)(H)3 +JY1 C09 C(NCH)(PCC)(H)2 +JY1 C16 C(CHHN)(NCH)(O) +JY1 C19 C(CN[5]HH)(NCH)(H)2 +JY1 C20 C(N[5]C[5]2)(CHHN)(H)2 +JY1 C22 C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>} +JY1 C24 C[5](C[5]C[5]HH)(C[5]N[5]O)(H)2{1|C<4>,1|O<1>} +JY1 C25 C[5](C[5]C[5]HH)(C[5]N[5]O)(H)2{1|C<4>,1|O<1>} +JY1 C26 C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>} +JY1 C29 C(CH3)(PCC)(H)2 +JY1 C30 C(CHHP)(H)3 +JY1 C31 C(CH3)(PCC)(H)2 +JY1 C32 C(CHHP)(H)3 +JY1 C33 C(NCH)(PCC)(H)2 +JY1 C35 C(PCC)(H)3 +JY1 C37 C(CH3)(PCC)(H)2 +JY1 C38 C(CHHP)(H)3 +JY1 C39 C(CH3)(PCC)(H)2 +JY1 C40 C(CHHP)(H)3 +JY1 C41 C(CNO)(NCH)(H)2 +JY1 C42 C(CHHN)(NCH)(O) +JY1 C45 C(CN[5]HH)(NCH)(H)2 +JY1 C46 C(N[5]C[5]2)(CHHN)(H)2 +JY1 C48 C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>} +JY1 C50 C[5](C[5]C[5]HH)(C[5]N[5]O)(H)2{1|C<4>,1|O<1>} +JY1 C51 C[5](C[5]C[5]HH)(C[5]N[5]O)(H)2{1|C<4>,1|O<1>} +JY1 C52 C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>} +JY1 N08 N(CCHH)(CHHP)(H) +JY1 N18 N(CCHH)(CCO)(H) +JY1 N21 N[5](C[5]C[5]O)2(CCHH){4|H<1>} +JY1 N34 N(CCHH)(CHHP)(H) +JY1 N44 N(CCHH)(CCO)(H) +JY1 N47 N[5](C[5]C[5]O)2(CCHH){4|H<1>} +JY1 O17 O(CCN) +JY1 O23 O(C[5]C[5]N[5]) +JY1 O27 O(C[5]C[5]N[5]) +JY1 O43 O(CCN) +JY1 O49 O(C[5]C[5]N[5]) +JY1 O53 O(C[5]C[5]N[5]) +JY1 P02 P(CCHH)2(CH3) +JY1 P10 P(CCHH)2(CHHN) +JY1 P28 P(CCHH)2(CHHN) +JY1 P36 P(CCHH)2(CH3) +JY1 H1 H(CCHP) +JY1 H2 H(CCHP) +JY1 H3 H(CCHH) +JY1 H4 H(CCHH) +JY1 H5 H(CCHH) +JY1 H6 H(CCHP) +JY1 H7 H(CCHP) +JY1 H8 H(CCHH) +JY1 H9 H(CCHH) +JY1 H10 H(CCHH) +JY1 H11 H(CCHN) +JY1 H12 H(CCHN) +JY1 H13 H(CCHP) +JY1 H14 H(CCHP) +JY1 H15 H(CCHH) +JY1 H16 H(CCHH) +JY1 H17 H(CCHH) +JY1 H18 H(CCHP) +JY1 H19 H(CCHP) +JY1 H20 H(CCHH) +JY1 H21 H(CCHH) +JY1 H22 H(CCHH) +JY1 H23 H(CHHP) +JY1 H24 H(CHHP) +JY1 H25 H(CHHP) +JY1 H26 H(CHNP) +JY1 H27 H(CHNP) +JY1 H28 H(CCHN) +JY1 H29 H(CCHN) +JY1 H30 H(CN[5]CH) +JY1 H31 H(CN[5]CH) +JY1 H32 H(C[5]C[5]2H) +JY1 H33 H(C[5]C[5]2H) +JY1 H34 H(C[5]C[5]2H) +JY1 H35 H(C[5]C[5]2H) +JY1 H36 H(CCHP) +JY1 H37 H(CCHP) +JY1 H38 H(CCHH) +JY1 H39 H(CCHH) +JY1 H40 H(CCHH) +JY1 H41 H(CCHP) +JY1 H42 H(CCHP) +JY1 H43 H(CCHH) +JY1 H44 H(CCHH) +JY1 H45 H(CCHH) +JY1 H46 H(CHNP) +JY1 H47 H(CHNP) +JY1 H48 H(CHHP) +JY1 H49 H(CHHP) +JY1 H50 H(CHHP) +JY1 H51 H(CCHP) +JY1 H52 H(CCHP) +JY1 H53 H(CCHH) +JY1 H54 H(CCHH) +JY1 H55 H(CCHH) +JY1 H56 H(CCHP) +JY1 H57 H(CCHP) +JY1 H58 H(CCHH) +JY1 H59 H(CCHH) +JY1 H60 H(CCHH) +JY1 H61 H(CCHN) +JY1 H62 H(CCHN) +JY1 H63 H(CCHN) +JY1 H64 H(CCHN) +JY1 H65 H(CN[5]CH) +JY1 H66 H(CN[5]CH) +JY1 H67 H(C[5]C[5]2H) +JY1 H68 H(C[5]C[5]2H) +JY1 H69 H(C[5]C[5]2H) +JY1 H70 H(C[5]C[5]2H) +JY1 H71 H(NCC) +JY1 H73 H(NCC) +JY1 H74 H(NCC) +JY1 H76 H(NCC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JY1 C12 C11 single 1.531 0.020 1.531 0.020 -JY1 C11 P10 single 1.870 0.020 1.870 0.020 -JY1 C14 C13 single 1.530 0.020 1.530 0.020 -JY1 C13 P10 single 1.871 0.020 1.871 0.020 -JY1 C16 C15 single 1.508 0.020 1.508 0.020 -JY1 C04 C03 single 1.530 0.020 1.530 0.020 -JY1 C03 P02 single 1.870 0.020 1.870 0.020 -JY1 C06 C05 single 1.530 0.020 1.530 0.020 -JY1 C05 P02 single 1.870 0.020 1.870 0.020 -JY1 C07 P02 single 1.870 0.020 1.870 0.020 -JY1 C09 P10 single 1.870 0.020 1.870 0.020 -JY1 N18 C16 single 1.347 0.020 1.347 0.020 -JY1 O17 C16 double 1.213 0.020 1.213 0.020 -JY1 C20 C19 single 1.530 0.020 1.530 0.020 -JY1 C19 N18 single 1.465 0.020 1.465 0.020 -JY1 N21 C20 single 1.465 0.020 1.465 0.020 -JY1 C22 C24 single 1.513 0.020 1.513 0.020 -JY1 C22 N21 single 1.338 0.020 1.338 0.020 -JY1 O23 C22 double 1.213 0.020 1.213 0.020 -JY1 C24 C25 single 1.543 0.020 1.543 0.020 -JY1 C25 C26 single 1.512 0.020 1.512 0.020 -JY1 C26 N21 single 1.340 0.020 1.340 0.020 -JY1 O27 C26 double 1.212 0.020 1.212 0.020 -JY1 C30 C29 single 1.529 0.020 1.529 0.020 -JY1 C29 P28 single 1.870 0.020 1.870 0.020 -JY1 C32 C31 single 1.530 0.020 1.530 0.020 -JY1 C31 P28 single 1.870 0.020 1.870 0.020 -JY1 P28 C33 single 1.869 0.020 1.869 0.020 -JY1 C35 P36 single 1.871 0.020 1.871 0.020 -JY1 C38 C37 single 1.530 0.020 1.530 0.020 -JY1 C37 P36 single 1.870 0.020 1.870 0.020 -JY1 C40 C39 single 1.530 0.020 1.530 0.020 -JY1 C39 P36 single 1.870 0.020 1.870 0.020 -JY1 C41 C42 single 1.507 0.020 1.507 0.020 -JY1 C42 N44 single 1.348 0.020 1.348 0.020 -JY1 O43 C42 double 1.213 0.020 1.213 0.020 -JY1 C45 C46 single 1.531 0.020 1.531 0.020 -JY1 N44 C45 single 1.464 0.020 1.464 0.020 -JY1 C46 N47 single 1.464 0.020 1.464 0.020 -JY1 C48 C50 single 1.512 0.020 1.512 0.020 -JY1 C48 N47 single 1.338 0.020 1.338 0.020 -JY1 O49 C48 double 1.213 0.020 1.213 0.020 -JY1 C50 C51 single 1.542 0.020 1.542 0.020 -JY1 C51 C52 single 1.513 0.020 1.513 0.020 -JY1 N47 C52 single 1.339 0.020 1.339 0.020 -JY1 C52 O53 double 1.213 0.020 1.213 0.020 -JY1 P02 RH01 single 2.269 0.020 2.269 0.020 -JY1 P10 RH01 single 2.270 0.020 2.270 0.020 -JY1 RH01 P28 single 2.270 0.020 2.270 0.020 -JY1 P36 RH01 single 2.270 0.020 2.270 0.020 -JY1 N08 C09 single 1.469 0.020 1.469 0.020 -JY1 C15 N08 single 1.469 0.020 1.469 0.020 -JY1 C33 N34 single 1.469 0.020 1.469 0.020 -JY1 N34 C41 single 1.468 0.020 1.468 0.020 -JY1 H1 C11 single 1.089 0.010 0.989 0.005 -JY1 H2 C11 single 1.089 0.010 0.989 0.005 -JY1 H3 C12 single 1.089 0.010 0.989 0.005 -JY1 H4 C12 single 1.089 0.010 0.989 0.005 -JY1 H5 C12 single 1.089 0.010 0.989 0.005 -JY1 H6 C13 single 1.089 0.010 0.989 0.005 -JY1 H7 C13 single 1.089 0.010 0.989 0.005 -JY1 H8 C14 single 1.089 0.010 0.989 0.005 -JY1 H9 C14 single 1.089 0.010 0.989 0.005 -JY1 H10 C14 single 1.089 0.010 0.989 0.005 -JY1 H11 C15 single 1.089 0.010 0.989 0.005 -JY1 H12 C15 single 1.089 0.010 0.989 0.005 -JY1 H13 C03 single 1.089 0.010 0.989 0.005 -JY1 H14 C03 single 1.089 0.010 0.989 0.005 -JY1 H15 C04 single 1.089 0.010 0.989 0.005 -JY1 H16 C04 single 1.089 0.010 0.989 0.005 -JY1 H17 C04 single 1.089 0.010 0.989 0.005 -JY1 H18 C05 single 1.089 0.010 0.989 0.005 -JY1 H19 C05 single 1.089 0.010 0.989 0.005 -JY1 H20 C06 single 1.089 0.010 0.989 0.005 -JY1 H21 C06 single 1.089 0.010 0.989 0.005 -JY1 H22 C06 single 1.089 0.010 0.989 0.005 -JY1 H23 C07 single 1.089 0.010 0.989 0.005 -JY1 H24 C07 single 1.089 0.010 0.989 0.005 -JY1 H25 C07 single 1.089 0.010 0.989 0.005 -JY1 H26 C09 single 1.089 0.010 0.989 0.005 -JY1 H27 C09 single 1.089 0.010 0.989 0.005 -JY1 H28 C19 single 1.089 0.010 0.989 0.005 -JY1 H29 C19 single 1.089 0.010 0.989 0.005 -JY1 H30 C20 single 1.089 0.010 0.989 0.005 -JY1 H31 C20 single 1.089 0.010 0.989 0.005 -JY1 H32 C24 single 1.089 0.010 0.989 0.005 -JY1 H33 C24 single 1.089 0.010 0.989 0.005 -JY1 H34 C25 single 1.089 0.010 0.989 0.005 -JY1 H35 C25 single 1.089 0.010 0.989 0.005 -JY1 H36 C29 single 1.089 0.010 0.989 0.005 -JY1 H37 C29 single 1.089 0.010 0.989 0.005 -JY1 H38 C30 single 1.089 0.010 0.989 0.005 -JY1 H39 C30 single 1.089 0.010 0.989 0.005 -JY1 H40 C30 single 1.089 0.010 0.989 0.005 -JY1 H41 C31 single 1.089 0.010 0.989 0.005 -JY1 H42 C31 single 1.089 0.010 0.989 0.005 -JY1 H43 C32 single 1.089 0.010 0.989 0.005 -JY1 H44 C32 single 1.089 0.010 0.989 0.005 -JY1 H45 C32 single 1.089 0.010 0.989 0.005 -JY1 H46 C33 single 1.089 0.010 0.989 0.005 -JY1 H47 C33 single 1.089 0.010 0.989 0.005 -JY1 H48 C35 single 1.089 0.010 0.989 0.005 -JY1 H49 C35 single 1.089 0.010 0.989 0.005 -JY1 H50 C35 single 1.089 0.010 0.989 0.005 -JY1 H51 C37 single 1.089 0.010 0.989 0.005 -JY1 H52 C37 single 1.089 0.010 0.989 0.005 -JY1 H53 C38 single 1.089 0.010 0.989 0.005 -JY1 H54 C38 single 1.089 0.010 0.989 0.005 -JY1 H55 C38 single 1.089 0.010 0.989 0.005 -JY1 H56 C39 single 1.089 0.010 0.989 0.005 -JY1 H57 C39 single 1.089 0.010 0.989 0.005 -JY1 H58 C40 single 1.089 0.010 0.989 0.005 -JY1 H59 C40 single 1.089 0.010 0.989 0.005 -JY1 H60 C40 single 1.089 0.010 0.989 0.005 -JY1 H61 C41 single 1.089 0.010 0.989 0.005 -JY1 H62 C41 single 1.089 0.010 0.989 0.005 -JY1 H63 C45 single 1.089 0.010 0.989 0.005 -JY1 H64 C45 single 1.089 0.010 0.989 0.005 -JY1 H65 C46 single 1.089 0.010 0.989 0.005 -JY1 H66 C46 single 1.089 0.010 0.989 0.005 -JY1 H67 C50 single 1.089 0.010 0.989 0.005 -JY1 H68 C50 single 1.089 0.010 0.989 0.005 -JY1 H69 C51 single 1.089 0.010 0.989 0.005 -JY1 H70 C51 single 1.089 0.010 0.989 0.005 -JY1 H71 N08 single 1.036 0.016 0.914 0.007 -JY1 H73 N18 single 1.016 0.010 0.899 0.007 -JY1 H74 N34 single 1.036 0.016 0.914 0.007 -JY1 H76 N44 single 1.016 0.010 0.899 0.007 -JY1 H72 P28 single 1.284 0.020 1.284 0.020 -JY1 H75 P02 single 1.284 0.020 1.284 0.020 -JY1 H77 P10 single 1.284 0.020 1.284 0.020 -JY1 H78 P36 single 1.284 0.020 1.284 0.020 +JY1 P02 RH01 SINGLE n 2.29 0.06 2.29 0.06 +JY1 P10 RH01 SINGLE n 2.29 0.06 2.29 0.06 +JY1 P28 RH01 SINGLE n 2.29 0.06 2.29 0.06 +JY1 P36 RH01 SINGLE n 2.29 0.06 2.29 0.06 +JY1 C11 C12 SINGLE n 1.503 0.0200 1.503 0.0200 +JY1 C11 P10 SINGLE n 1.843 0.0200 1.843 0.0200 +JY1 C13 C14 SINGLE n 1.503 0.0200 1.503 0.0200 +JY1 C13 P10 SINGLE n 1.843 0.0200 1.843 0.0200 +JY1 C15 C16 SINGLE n 1.518 0.0119 1.518 0.0119 +JY1 C03 C04 SINGLE n 1.503 0.0200 1.503 0.0200 +JY1 C03 P02 SINGLE n 1.844 0.0200 1.844 0.0200 +JY1 C05 C06 SINGLE n 1.503 0.0200 1.503 0.0200 +JY1 C05 P02 SINGLE n 1.844 0.0200 1.844 0.0200 +JY1 C07 P02 SINGLE n 1.830 0.0160 1.830 0.0160 +JY1 C09 P10 SINGLE n 1.859 0.0162 1.859 0.0162 +JY1 C16 N18 SINGLE n 1.338 0.0100 1.338 0.0100 +JY1 C16 O17 DOUBLE n 1.234 0.0183 1.234 0.0183 +JY1 C19 C20 SINGLE n 1.516 0.0100 1.516 0.0100 +JY1 C19 N18 SINGLE n 1.451 0.0100 1.451 0.0100 +JY1 C20 N21 SINGLE n 1.461 0.0100 1.461 0.0100 +JY1 C22 C24 SINGLE n 1.500 0.0100 1.500 0.0100 +JY1 C22 N21 SINGLE n 1.382 0.0100 1.382 0.0100 +JY1 C22 O23 DOUBLE n 1.232 0.0175 1.232 0.0175 +JY1 C24 C25 SINGLE n 1.514 0.0100 1.514 0.0100 +JY1 C25 C26 SINGLE n 1.500 0.0100 1.500 0.0100 +JY1 C26 N21 SINGLE n 1.382 0.0100 1.382 0.0100 +JY1 C26 O27 DOUBLE n 1.232 0.0175 1.232 0.0175 +JY1 C29 C30 SINGLE n 1.503 0.0200 1.503 0.0200 +JY1 C29 P28 SINGLE n 1.843 0.0200 1.843 0.0200 +JY1 C31 C32 SINGLE n 1.503 0.0200 1.503 0.0200 +JY1 C31 P28 SINGLE n 1.843 0.0200 1.843 0.0200 +JY1 C33 P28 SINGLE n 1.859 0.0162 1.859 0.0162 +JY1 C35 P36 SINGLE n 1.830 0.0160 1.830 0.0160 +JY1 C37 C38 SINGLE n 1.503 0.0200 1.503 0.0200 +JY1 C37 P36 SINGLE n 1.844 0.0200 1.844 0.0200 +JY1 C39 C40 SINGLE n 1.503 0.0200 1.503 0.0200 +JY1 C39 P36 SINGLE n 1.844 0.0200 1.844 0.0200 +JY1 C41 C42 SINGLE n 1.518 0.0119 1.518 0.0119 +JY1 C42 N44 SINGLE n 1.338 0.0100 1.338 0.0100 +JY1 C42 O43 DOUBLE n 1.234 0.0183 1.234 0.0183 +JY1 C45 C46 SINGLE n 1.516 0.0100 1.516 0.0100 +JY1 C45 N44 SINGLE n 1.451 0.0100 1.451 0.0100 +JY1 C46 N47 SINGLE n 1.461 0.0100 1.461 0.0100 +JY1 C48 C50 SINGLE n 1.500 0.0100 1.500 0.0100 +JY1 C48 N47 SINGLE n 1.382 0.0100 1.382 0.0100 +JY1 C48 O49 DOUBLE n 1.232 0.0175 1.232 0.0175 +JY1 C50 C51 SINGLE n 1.514 0.0100 1.514 0.0100 +JY1 C51 C52 SINGLE n 1.500 0.0100 1.500 0.0100 +JY1 C52 N47 SINGLE n 1.382 0.0100 1.382 0.0100 +JY1 C52 O53 DOUBLE n 1.232 0.0175 1.232 0.0175 +JY1 C09 N08 SINGLE n 1.465 0.0157 1.465 0.0157 +JY1 C15 N08 SINGLE n 1.461 0.0133 1.461 0.0133 +JY1 C33 N34 SINGLE n 1.465 0.0157 1.465 0.0157 +JY1 C41 N34 SINGLE n 1.461 0.0133 1.461 0.0133 +JY1 C11 H1 SINGLE n 1.092 0.0100 0.964 0.0200 +JY1 C11 H2 SINGLE n 1.092 0.0100 0.964 0.0200 +JY1 C12 H3 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C12 H4 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C12 H5 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C13 H6 SINGLE n 1.092 0.0100 0.964 0.0200 +JY1 C13 H7 SINGLE n 1.092 0.0100 0.964 0.0200 +JY1 C14 H8 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C14 H9 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C14 H10 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C15 H11 SINGLE n 1.092 0.0100 0.976 0.0135 +JY1 C15 H12 SINGLE n 1.092 0.0100 0.976 0.0135 +JY1 C03 H13 SINGLE n 1.092 0.0100 0.964 0.0200 +JY1 C03 H14 SINGLE n 1.092 0.0100 0.964 0.0200 +JY1 C04 H15 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C04 H16 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C04 H17 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C05 H18 SINGLE n 1.092 0.0100 0.964 0.0200 +JY1 C05 H19 SINGLE n 1.092 0.0100 0.964 0.0200 +JY1 C06 H20 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C06 H21 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C06 H22 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C07 H23 SINGLE n 1.092 0.0100 0.973 0.0124 +JY1 C07 H24 SINGLE n 1.092 0.0100 0.973 0.0124 +JY1 C07 H25 SINGLE n 1.092 0.0100 0.973 0.0124 +JY1 C09 H26 SINGLE n 1.092 0.0100 0.979 0.0200 +JY1 C09 H27 SINGLE n 1.092 0.0100 0.979 0.0200 +JY1 C19 H28 SINGLE n 1.092 0.0100 0.982 0.0100 +JY1 C19 H29 SINGLE n 1.092 0.0100 0.982 0.0100 +JY1 C20 H30 SINGLE n 1.092 0.0100 0.981 0.0121 +JY1 C20 H31 SINGLE n 1.092 0.0100 0.981 0.0121 +JY1 C24 H32 SINGLE n 1.092 0.0100 0.973 0.0180 +JY1 C24 H33 SINGLE n 1.092 0.0100 0.973 0.0180 +JY1 C25 H34 SINGLE n 1.092 0.0100 0.973 0.0180 +JY1 C25 H35 SINGLE n 1.092 0.0100 0.973 0.0180 +JY1 C29 H36 SINGLE n 1.092 0.0100 0.964 0.0200 +JY1 C29 H37 SINGLE n 1.092 0.0100 0.964 0.0200 +JY1 C30 H38 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C30 H39 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C30 H40 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C31 H41 SINGLE n 1.092 0.0100 0.964 0.0200 +JY1 C31 H42 SINGLE n 1.092 0.0100 0.964 0.0200 +JY1 C32 H43 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C32 H44 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C32 H45 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C33 H46 SINGLE n 1.092 0.0100 0.979 0.0200 +JY1 C33 H47 SINGLE n 1.092 0.0100 0.979 0.0200 +JY1 C35 H48 SINGLE n 1.092 0.0100 0.973 0.0124 +JY1 C35 H49 SINGLE n 1.092 0.0100 0.973 0.0124 +JY1 C35 H50 SINGLE n 1.092 0.0100 0.973 0.0124 +JY1 C37 H51 SINGLE n 1.092 0.0100 0.964 0.0200 +JY1 C37 H52 SINGLE n 1.092 0.0100 0.964 0.0200 +JY1 C38 H53 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C38 H54 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C38 H55 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C39 H56 SINGLE n 1.092 0.0100 0.964 0.0200 +JY1 C39 H57 SINGLE n 1.092 0.0100 0.964 0.0200 +JY1 C40 H58 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C40 H59 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C40 H60 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C41 H61 SINGLE n 1.092 0.0100 0.976 0.0135 +JY1 C41 H62 SINGLE n 1.092 0.0100 0.976 0.0135 +JY1 C45 H63 SINGLE n 1.092 0.0100 0.982 0.0100 +JY1 C45 H64 SINGLE n 1.092 0.0100 0.982 0.0100 +JY1 C46 H65 SINGLE n 1.092 0.0100 0.981 0.0121 +JY1 C46 H66 SINGLE n 1.092 0.0100 0.981 0.0121 +JY1 C50 H67 SINGLE n 1.092 0.0100 0.973 0.0180 +JY1 C50 H68 SINGLE n 1.092 0.0100 0.973 0.0180 +JY1 C51 H69 SINGLE n 1.092 0.0100 0.973 0.0180 +JY1 C51 H70 SINGLE n 1.092 0.0100 0.973 0.0180 +JY1 N08 H71 SINGLE n 1.018 0.0520 0.885 0.0200 +JY1 N18 H73 SINGLE n 1.013 0.0120 0.874 0.0200 +JY1 N34 H74 SINGLE n 1.018 0.0520 0.885 0.0200 +JY1 N44 H76 SINGLE n 1.013 0.0120 0.874 0.0200 loop_ _chem_comp_angle.comp_id @@ -440,268 +565,252 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JY1 O53 C52 C51 125.401 3.000 -JY1 O53 C52 N47 125.406 3.000 -JY1 C51 C52 N47 109.193 3.000 -JY1 C52 C51 H69 110.596 3.000 -JY1 C52 C51 H70 110.614 3.000 -JY1 C52 C51 C50 103.540 3.000 -JY1 H69 C51 H70 110.633 3.000 -JY1 H69 C51 C50 110.635 3.000 -JY1 H70 C51 C50 110.627 3.000 -JY1 C51 C50 H68 110.596 3.000 -JY1 C51 C50 H67 110.567 3.000 -JY1 C51 C50 C48 103.553 3.000 -JY1 H68 C50 H67 110.671 3.000 -JY1 H68 C50 C48 110.627 3.000 -JY1 H67 C50 C48 110.629 3.000 -JY1 C52 N47 C48 114.457 3.000 -JY1 C52 N47 C46 122.731 3.000 -JY1 C48 N47 C46 122.812 3.000 -JY1 N47 C48 O49 125.411 3.000 -JY1 N47 C48 C50 109.257 3.000 -JY1 O49 C48 C50 125.332 3.000 -JY1 N47 C46 H65 109.472 3.000 -JY1 N47 C46 H66 109.517 3.000 -JY1 N47 C46 C45 109.502 3.000 -JY1 H65 C46 H66 109.460 3.000 -JY1 H65 C46 C45 109.411 3.000 -JY1 H66 C46 C45 109.465 3.000 -JY1 C46 C45 H63 109.428 3.000 -JY1 C46 C45 H64 109.411 3.000 -JY1 C46 C45 N44 109.468 3.000 -JY1 H63 C45 H64 109.510 3.000 -JY1 H63 C45 N44 109.508 3.000 -JY1 H64 C45 N44 109.503 3.000 -JY1 C45 N44 H76 120.053 3.000 -JY1 C45 N44 C42 119.999 3.000 -JY1 H76 N44 C42 119.948 3.000 -JY1 N44 C42 O43 120.008 3.000 -JY1 N44 C42 C41 120.025 3.000 -JY1 O43 C42 C41 119.967 3.000 -JY1 C42 C41 H61 109.465 3.000 -JY1 C42 C41 H62 109.466 3.000 -JY1 C42 C41 N34 109.465 3.000 -JY1 H61 C41 H62 109.455 3.000 -JY1 H61 C41 N34 109.495 3.000 -JY1 H62 C41 N34 109.482 3.000 -JY1 C41 N34 H74 111.030 3.000 -JY1 C41 N34 C33 111.015 3.000 -JY1 H74 N34 C33 110.955 3.000 -JY1 N34 C33 H46 109.456 3.000 -JY1 N34 C33 H47 109.420 3.000 -JY1 N34 C33 P28 109.484 3.000 -JY1 H46 C33 H47 109.445 3.000 -JY1 H46 C33 P28 109.518 3.000 -JY1 H47 C33 P28 109.505 3.000 -JY1 C33 P28 H72 90.006 3.000 -JY1 C33 P28 C29 120.015 3.000 -JY1 C33 P28 C31 90.015 3.000 -JY1 C33 P28 RH01 119.988 3.000 -JY1 H72 P28 C29 89.988 3.000 -JY1 H72 P28 C31 179.960 3.000 -JY1 C29 P28 C31 90.029 3.000 -JY1 H72 P28 RH01 89.992 3.000 -JY1 C29 P28 RH01 119.997 3.000 -JY1 C31 P28 RH01 89.970 3.000 -JY1 P28 C29 H36 109.460 3.000 -JY1 P28 C29 H37 109.450 3.000 -JY1 P28 C29 C30 109.482 3.000 -JY1 H36 C29 H37 109.460 3.000 -JY1 H36 C29 C30 109.493 3.000 -JY1 H37 C29 C30 109.483 3.000 -JY1 C29 C30 H40 109.468 3.000 -JY1 C29 C30 H39 109.493 3.000 -JY1 C29 C30 H38 109.495 3.000 -JY1 H40 C30 H39 109.498 3.000 -JY1 H40 C30 H38 109.466 3.000 -JY1 H39 C30 H38 109.407 3.000 -JY1 P28 C31 H41 109.508 3.000 -JY1 P28 C31 H42 109.457 3.000 -JY1 P28 C31 C32 109.492 3.000 -JY1 H41 C31 H42 109.447 3.000 -JY1 H41 C31 C32 109.475 3.000 -JY1 H42 C31 C32 109.449 3.000 -JY1 C31 C32 H45 109.477 3.000 -JY1 C31 C32 H44 109.455 3.000 -JY1 C31 C32 H43 109.471 3.000 -JY1 H45 C32 H44 109.438 3.000 -JY1 H45 C32 H43 109.469 3.000 -JY1 H44 C32 H43 109.518 3.000 -JY1 P28 RH01 P02 109.484 3.000 -JY1 P28 RH01 P36 109.476 3.000 -JY1 P28 RH01 P10 109.468 3.000 -JY1 P02 RH01 P36 109.479 3.000 -JY1 P02 RH01 P10 109.464 3.000 -JY1 P36 RH01 P10 109.457 3.000 -JY1 RH01 P02 H75 179.980 3.000 -JY1 RH01 P02 C07 90.010 3.000 -JY1 RH01 P02 C05 90.018 3.000 -JY1 RH01 P02 C03 90.014 3.000 -JY1 H75 P02 C07 89.986 3.000 -JY1 H75 P02 C05 89.990 3.000 -JY1 C07 P02 C05 119.988 3.000 -JY1 H75 P02 C03 89.983 3.000 -JY1 C07 P02 C03 120.001 3.000 -JY1 C05 P02 C03 120.012 3.000 -JY1 P02 C07 H25 109.466 3.000 -JY1 P02 C07 H24 109.484 3.000 -JY1 P02 C07 H23 109.449 3.000 -JY1 H25 C07 H24 109.444 3.000 -JY1 H25 C07 H23 109.524 3.000 -JY1 H24 C07 H23 109.461 3.000 -JY1 P02 C05 H18 109.498 3.000 -JY1 P02 C05 H19 109.427 3.000 -JY1 P02 C05 C06 109.474 3.000 -JY1 H18 C05 H19 109.447 3.000 -JY1 H18 C05 C06 109.508 3.000 -JY1 H19 C05 C06 109.473 3.000 -JY1 C05 C06 H22 109.449 3.000 -JY1 C05 C06 H21 109.467 3.000 -JY1 C05 C06 H20 109.473 3.000 -JY1 H22 C06 H21 109.455 3.000 -JY1 H22 C06 H20 109.523 3.000 -JY1 H21 C06 H20 109.461 3.000 -JY1 P02 C03 H13 109.450 3.000 -JY1 P02 C03 H14 109.483 3.000 -JY1 P02 C03 C04 109.469 3.000 -JY1 H13 C03 H14 109.437 3.000 -JY1 H13 C03 C04 109.494 3.000 -JY1 H14 C03 C04 109.496 3.000 -JY1 C03 C04 H17 109.448 3.000 -JY1 C03 C04 H16 109.474 3.000 -JY1 C03 C04 H15 109.443 3.000 -JY1 H17 C04 H16 109.542 3.000 -JY1 H17 C04 H15 109.466 3.000 -JY1 H16 C04 H15 109.455 3.000 -JY1 RH01 P36 H78 119.987 3.000 -JY1 RH01 P36 C39 119.998 3.000 -JY1 RH01 P36 C37 90.010 3.000 -JY1 RH01 P36 C35 89.965 3.000 -JY1 H78 P36 C39 120.015 3.000 -JY1 H78 P36 C37 90.028 3.000 -JY1 C39 P36 C37 90.036 3.000 -JY1 H78 P36 C35 89.991 3.000 -JY1 C39 P36 C35 89.969 3.000 -JY1 C37 P36 C35 179.980 3.000 -JY1 P36 C39 H56 109.525 3.000 -JY1 P36 C39 H57 109.421 3.000 -JY1 P36 C39 C40 109.465 3.000 -JY1 H56 C39 H57 109.492 3.000 -JY1 H56 C39 C40 109.473 3.000 -JY1 H57 C39 C40 109.452 3.000 -JY1 C39 C40 H60 109.490 3.000 -JY1 C39 C40 H59 109.497 3.000 -JY1 C39 C40 H58 109.425 3.000 -JY1 H60 C40 H59 109.485 3.000 -JY1 H60 C40 H58 109.493 3.000 -JY1 H59 C40 H58 109.438 3.000 -JY1 P36 C37 H51 109.469 3.000 -JY1 P36 C37 H52 109.444 3.000 -JY1 P36 C37 C38 109.465 3.000 -JY1 H51 C37 H52 109.486 3.000 -JY1 H51 C37 C38 109.482 3.000 -JY1 H52 C37 C38 109.482 3.000 -JY1 C37 C38 H55 109.438 3.000 -JY1 C37 C38 H54 109.463 3.000 -JY1 C37 C38 H53 109.489 3.000 -JY1 H55 C38 H54 109.455 3.000 -JY1 H55 C38 H53 109.495 3.000 -JY1 H54 C38 H53 109.487 3.000 -JY1 P36 C35 H50 109.459 3.000 -JY1 P36 C35 H49 109.438 3.000 -JY1 P36 C35 H48 109.469 3.000 -JY1 H50 C35 H49 109.458 3.000 -JY1 H50 C35 H48 109.560 3.000 -JY1 H49 C35 H48 109.443 3.000 -JY1 RH01 P10 H77 90.042 3.000 -JY1 RH01 P10 C11 90.011 3.000 -JY1 RH01 P10 C13 120.014 3.000 -JY1 RH01 P10 C09 120.015 3.000 -JY1 H77 P10 C11 179.941 3.000 -JY1 H77 P10 C13 89.983 3.000 -JY1 C11 P10 C13 89.957 3.000 -JY1 H77 P10 C09 90.024 3.000 -JY1 C11 P10 C09 89.983 3.000 -JY1 C13 P10 C09 119.970 3.000 -JY1 P10 C11 H1 109.506 3.000 -JY1 P10 C11 H2 109.493 3.000 -JY1 P10 C11 C12 109.450 3.000 -JY1 H1 C11 H2 109.464 3.000 -JY1 H1 C11 C12 109.449 3.000 -JY1 H2 C11 C12 109.466 3.000 -JY1 C11 C12 H5 109.488 3.000 -JY1 C11 C12 H4 109.470 3.000 -JY1 C11 C12 H3 109.466 3.000 -JY1 H5 C12 H4 109.425 3.000 -JY1 H5 C12 H3 109.481 3.000 -JY1 H4 C12 H3 109.497 3.000 -JY1 P10 C13 H6 109.487 3.000 -JY1 P10 C13 H7 109.442 3.000 -JY1 P10 C13 C14 109.449 3.000 -JY1 H6 C13 H7 109.468 3.000 -JY1 H6 C13 C14 109.516 3.000 -JY1 H7 C13 C14 109.466 3.000 -JY1 C13 C14 H10 109.485 3.000 -JY1 C13 C14 H9 109.470 3.000 -JY1 C13 C14 H8 109.466 3.000 -JY1 H10 C14 H9 109.438 3.000 -JY1 H10 C14 H8 109.440 3.000 -JY1 H9 C14 H8 109.529 3.000 -JY1 P10 C09 H26 109.444 3.000 -JY1 P10 C09 H27 109.487 3.000 -JY1 P10 C09 N08 109.478 3.000 -JY1 H26 C09 H27 109.482 3.000 -JY1 H26 C09 N08 109.440 3.000 -JY1 H27 C09 N08 109.497 3.000 -JY1 C09 N08 H71 111.003 3.000 -JY1 C09 N08 C15 110.978 3.000 -JY1 H71 N08 C15 111.021 3.000 -JY1 N08 C15 H11 109.466 3.000 -JY1 N08 C15 H12 109.469 3.000 -JY1 N08 C15 C16 109.510 3.000 -JY1 H11 C15 H12 109.453 3.000 -JY1 H11 C15 C16 109.470 3.000 -JY1 H12 C15 C16 109.459 3.000 -JY1 C15 C16 O17 119.913 3.000 -JY1 C15 C16 N18 120.034 3.000 -JY1 O17 C16 N18 120.054 3.000 -JY1 C16 N18 H73 120.002 3.000 -JY1 C16 N18 C19 120.002 3.000 -JY1 H73 N18 C19 119.996 3.000 -JY1 N18 C19 H28 109.439 3.000 -JY1 N18 C19 H29 109.456 3.000 -JY1 N18 C19 C20 109.460 3.000 -JY1 H28 C19 H29 109.451 3.000 -JY1 H28 C19 C20 109.473 3.000 -JY1 H29 C19 C20 109.547 3.000 -JY1 C19 C20 H30 109.475 3.000 -JY1 C19 C20 H31 109.446 3.000 -JY1 C19 C20 N21 109.460 3.000 -JY1 H30 C20 H31 109.499 3.000 -JY1 H30 C20 N21 109.479 3.000 -JY1 H31 C20 N21 109.468 3.000 -JY1 C20 N21 C22 122.789 3.000 -JY1 C20 N21 C26 122.766 3.000 -JY1 C22 N21 C26 114.445 3.000 -JY1 N21 C22 O23 125.406 3.000 -JY1 N21 C22 C24 109.260 3.000 -JY1 O23 C22 C24 125.334 3.000 -JY1 N21 C26 O27 125.353 3.000 -JY1 N21 C26 C25 109.223 3.000 -JY1 O27 C26 C25 125.424 3.000 -JY1 C26 C25 H34 110.610 3.000 -JY1 C26 C25 H35 110.662 3.000 -JY1 C26 C25 C24 103.563 3.000 -JY1 H34 C25 H35 110.642 3.000 -JY1 H34 C25 C24 110.572 3.000 -JY1 H35 C25 C24 110.595 3.000 -JY1 C25 C24 H33 110.590 3.000 -JY1 C25 C24 H32 110.618 3.000 -JY1 C25 C24 C22 103.510 3.000 -JY1 H33 C24 H32 110.676 3.000 -JY1 H33 C24 C22 110.624 3.000 -JY1 H32 C24 C22 110.622 3.000 +JY1 RH01 P02 C03 109.47 5.0 +JY1 RH01 P02 C05 109.47 5.0 +JY1 RH01 P02 C07 109.47 5.0 +JY1 RH01 P10 C11 109.47 5.0 +JY1 RH01 P10 C13 109.47 5.0 +JY1 RH01 P10 C09 109.47 5.0 +JY1 RH01 P28 C29 109.47 5.0 +JY1 RH01 P28 C31 109.47 5.0 +JY1 RH01 P28 C33 109.47 5.0 +JY1 RH01 P36 C35 109.47 5.0 +JY1 RH01 P36 C37 109.47 5.0 +JY1 RH01 P36 C39 109.47 5.0 +JY1 C12 C11 P10 113.902 1.50 +JY1 C12 C11 H1 108.937 3.00 +JY1 C12 C11 H2 108.937 3.00 +JY1 P10 C11 H1 108.773 2.33 +JY1 P10 C11 H2 108.773 2.33 +JY1 H1 C11 H2 109.680 3.00 +JY1 C11 C12 H3 109.701 2.03 +JY1 C11 C12 H4 109.701 2.03 +JY1 C11 C12 H5 109.701 2.03 +JY1 H3 C12 H4 109.374 1.50 +JY1 H3 C12 H5 109.374 1.50 +JY1 H4 C12 H5 109.374 1.50 +JY1 C14 C13 P10 113.902 1.50 +JY1 C14 C13 H6 108.937 3.00 +JY1 C14 C13 H7 108.937 3.00 +JY1 P10 C13 H6 108.773 2.33 +JY1 P10 C13 H7 108.773 2.33 +JY1 H6 C13 H7 109.680 3.00 +JY1 C13 C14 H8 109.701 2.03 +JY1 C13 C14 H9 109.701 2.03 +JY1 C13 C14 H10 109.701 2.03 +JY1 H8 C14 H9 109.374 1.50 +JY1 H8 C14 H10 109.374 1.50 +JY1 H9 C14 H10 109.374 1.50 +JY1 C16 C15 N08 112.035 3.00 +JY1 C16 C15 H11 108.839 1.76 +JY1 C16 C15 H12 108.839 1.76 +JY1 N08 C15 H11 108.936 1.50 +JY1 N08 C15 H12 108.936 1.50 +JY1 H11 C15 H12 107.977 1.96 +JY1 C04 C03 P02 113.902 1.50 +JY1 C04 C03 H13 108.937 3.00 +JY1 C04 C03 H14 108.937 3.00 +JY1 P02 C03 H13 108.773 2.33 +JY1 P02 C03 H14 108.773 2.33 +JY1 H13 C03 H14 109.680 3.00 +JY1 C03 C04 H15 109.701 2.03 +JY1 C03 C04 H16 109.701 2.03 +JY1 C03 C04 H17 109.701 2.03 +JY1 H15 C04 H16 109.374 1.50 +JY1 H15 C04 H17 109.374 1.50 +JY1 H16 C04 H17 109.374 1.50 +JY1 C06 C05 P02 113.902 1.50 +JY1 C06 C05 H18 108.937 3.00 +JY1 C06 C05 H19 108.937 3.00 +JY1 P02 C05 H18 108.773 2.33 +JY1 P02 C05 H19 108.773 2.33 +JY1 H18 C05 H19 109.680 3.00 +JY1 C05 C06 H20 109.701 2.03 +JY1 C05 C06 H21 109.701 2.03 +JY1 C05 C06 H22 109.701 2.03 +JY1 H20 C06 H21 109.374 1.50 +JY1 H20 C06 H22 109.374 1.50 +JY1 H21 C06 H22 109.374 1.50 +JY1 P02 C07 H23 109.478 1.50 +JY1 P02 C07 H24 109.478 1.50 +JY1 P02 C07 H25 109.478 1.50 +JY1 H23 C07 H24 109.429 1.59 +JY1 H23 C07 H25 109.429 1.59 +JY1 H24 C07 H25 109.429 1.59 +JY1 P10 C09 N08 114.541 3.00 +JY1 P10 C09 H26 108.106 3.00 +JY1 P10 C09 H27 108.106 3.00 +JY1 N08 C09 H26 109.064 1.50 +JY1 N08 C09 H27 109.064 1.50 +JY1 H26 C09 H27 108.136 1.50 +JY1 C15 C16 N18 115.829 1.85 +JY1 C15 C16 O17 121.030 1.56 +JY1 N18 C16 O17 123.141 1.50 +JY1 C20 C19 N18 112.837 1.50 +JY1 C20 C19 H28 109.296 1.50 +JY1 C20 C19 H29 109.296 1.50 +JY1 N18 C19 H28 109.259 1.50 +JY1 N18 C19 H29 109.259 1.50 +JY1 H28 C19 H29 107.963 1.50 +JY1 C19 C20 N21 112.242 1.50 +JY1 C19 C20 H30 109.134 1.50 +JY1 C19 C20 H31 109.134 1.50 +JY1 N21 C20 H30 109.234 1.50 +JY1 N21 C20 H31 109.234 1.50 +JY1 H30 C20 H31 107.923 1.50 +JY1 C24 C22 N21 108.611 1.50 +JY1 C24 C22 O23 127.179 2.53 +JY1 N21 C22 O23 124.210 1.50 +JY1 C22 C24 C25 105.304 1.50 +JY1 C22 C24 H32 110.633 1.50 +JY1 C22 C24 H33 110.633 1.50 +JY1 C25 C24 H32 110.857 1.50 +JY1 C25 C24 H33 110.857 1.50 +JY1 H32 C24 H33 108.814 1.50 +JY1 C24 C25 C26 105.304 1.50 +JY1 C24 C25 H34 110.857 1.50 +JY1 C24 C25 H35 110.857 1.50 +JY1 C26 C25 H34 110.633 1.50 +JY1 C26 C25 H35 110.633 1.50 +JY1 H34 C25 H35 108.814 1.50 +JY1 C25 C26 N21 108.611 1.50 +JY1 C25 C26 O27 127.179 2.53 +JY1 N21 C26 O27 124.210 1.50 +JY1 C30 C29 P28 113.902 1.50 +JY1 C30 C29 H36 108.937 3.00 +JY1 C30 C29 H37 108.937 3.00 +JY1 P28 C29 H36 108.773 2.33 +JY1 P28 C29 H37 108.773 2.33 +JY1 H36 C29 H37 109.680 3.00 +JY1 C29 C30 H38 109.701 2.03 +JY1 C29 C30 H39 109.701 2.03 +JY1 C29 C30 H40 109.701 2.03 +JY1 H38 C30 H39 109.374 1.50 +JY1 H38 C30 H40 109.374 1.50 +JY1 H39 C30 H40 109.374 1.50 +JY1 C32 C31 P28 113.902 1.50 +JY1 C32 C31 H41 108.937 3.00 +JY1 C32 C31 H42 108.937 3.00 +JY1 P28 C31 H41 108.773 2.33 +JY1 P28 C31 H42 108.773 2.33 +JY1 H41 C31 H42 109.680 3.00 +JY1 C31 C32 H43 109.701 2.03 +JY1 C31 C32 H44 109.701 2.03 +JY1 C31 C32 H45 109.701 2.03 +JY1 H43 C32 H44 109.374 1.50 +JY1 H43 C32 H45 109.374 1.50 +JY1 H44 C32 H45 109.374 1.50 +JY1 P28 C33 N34 114.541 3.00 +JY1 P28 C33 H46 108.106 3.00 +JY1 P28 C33 H47 108.106 3.00 +JY1 N34 C33 H46 109.064 1.50 +JY1 N34 C33 H47 109.064 1.50 +JY1 H46 C33 H47 108.136 1.50 +JY1 P36 C35 H48 109.478 1.50 +JY1 P36 C35 H49 109.478 1.50 +JY1 P36 C35 H50 109.478 1.50 +JY1 H48 C35 H49 109.429 1.59 +JY1 H48 C35 H50 109.429 1.59 +JY1 H49 C35 H50 109.429 1.59 +JY1 C38 C37 P36 113.902 1.50 +JY1 C38 C37 H51 108.937 3.00 +JY1 C38 C37 H52 108.937 3.00 +JY1 P36 C37 H51 108.773 2.33 +JY1 P36 C37 H52 108.773 2.33 +JY1 H51 C37 H52 109.680 3.00 +JY1 C37 C38 H53 109.701 2.03 +JY1 C37 C38 H54 109.701 2.03 +JY1 C37 C38 H55 109.701 2.03 +JY1 H53 C38 H54 109.374 1.50 +JY1 H53 C38 H55 109.374 1.50 +JY1 H54 C38 H55 109.374 1.50 +JY1 C40 C39 P36 113.902 1.50 +JY1 C40 C39 H56 108.937 3.00 +JY1 C40 C39 H57 108.937 3.00 +JY1 P36 C39 H56 108.773 2.33 +JY1 P36 C39 H57 108.773 2.33 +JY1 H56 C39 H57 109.680 3.00 +JY1 C39 C40 H58 109.701 2.03 +JY1 C39 C40 H59 109.701 2.03 +JY1 C39 C40 H60 109.701 2.03 +JY1 H58 C40 H59 109.374 1.50 +JY1 H58 C40 H60 109.374 1.50 +JY1 H59 C40 H60 109.374 1.50 +JY1 C42 C41 N34 112.035 3.00 +JY1 C42 C41 H61 108.839 1.76 +JY1 C42 C41 H62 108.839 1.76 +JY1 N34 C41 H61 108.936 1.50 +JY1 N34 C41 H62 108.936 1.50 +JY1 H61 C41 H62 107.977 1.96 +JY1 C41 C42 N44 115.829 1.85 +JY1 C41 C42 O43 121.030 1.56 +JY1 N44 C42 O43 123.141 1.50 +JY1 C46 C45 N44 112.837 1.50 +JY1 C46 C45 H63 109.296 1.50 +JY1 C46 C45 H64 109.296 1.50 +JY1 N44 C45 H63 109.259 1.50 +JY1 N44 C45 H64 109.259 1.50 +JY1 H63 C45 H64 107.963 1.50 +JY1 C45 C46 N47 112.242 1.50 +JY1 C45 C46 H65 109.134 1.50 +JY1 C45 C46 H66 109.134 1.50 +JY1 N47 C46 H65 109.234 1.50 +JY1 N47 C46 H66 109.234 1.50 +JY1 H65 C46 H66 107.923 1.50 +JY1 C50 C48 N47 108.611 1.50 +JY1 C50 C48 O49 127.179 2.53 +JY1 N47 C48 O49 124.210 1.50 +JY1 C48 C50 C51 105.304 1.50 +JY1 C48 C50 H67 110.633 1.50 +JY1 C48 C50 H68 110.633 1.50 +JY1 C51 C50 H67 110.857 1.50 +JY1 C51 C50 H68 110.857 1.50 +JY1 H67 C50 H68 108.814 1.50 +JY1 C50 C51 C52 105.304 1.50 +JY1 C50 C51 H69 110.857 1.50 +JY1 C50 C51 H70 110.857 1.50 +JY1 C52 C51 H69 110.633 1.50 +JY1 C52 C51 H70 110.633 1.50 +JY1 H69 C51 H70 108.814 1.50 +JY1 C51 C52 N47 108.611 1.50 +JY1 C51 C52 O53 127.179 2.53 +JY1 N47 C52 O53 124.210 1.50 +JY1 C09 N08 C15 112.338 1.50 +JY1 C09 N08 H71 111.099 3.00 +JY1 C15 N08 H71 109.450 3.00 +JY1 C16 N18 C19 122.487 3.00 +JY1 C16 N18 H73 118.420 2.01 +JY1 C19 N18 H73 119.092 1.50 +JY1 C20 N21 C22 123.256 3.00 +JY1 C20 N21 C26 123.256 3.00 +JY1 C22 N21 C26 113.488 1.50 +JY1 C33 N34 C41 112.338 1.50 +JY1 C33 N34 H74 111.099 3.00 +JY1 C41 N34 H74 109.450 3.00 +JY1 C42 N44 C45 122.487 3.00 +JY1 C42 N44 H76 118.420 2.01 +JY1 C45 N44 H76 119.092 1.50 +JY1 C46 N47 C48 123.256 3.00 +JY1 C46 N47 C52 123.256 3.00 +JY1 C48 N47 C52 113.488 1.50 +JY1 C03 P02 C05 104.697 3.00 +JY1 C03 P02 C07 99.309 3.00 +JY1 C05 P02 C07 99.309 3.00 +JY1 C11 P10 C13 104.697 3.00 +JY1 C11 P10 C09 102.667 3.00 +JY1 C13 P10 C09 102.667 3.00 +JY1 C29 P28 C31 104.697 3.00 +JY1 C29 P28 C33 102.667 3.00 +JY1 C31 P28 C33 102.667 3.00 +JY1 C35 P36 C37 99.309 3.00 +JY1 C35 P36 C39 99.309 3.00 +JY1 C37 P36 C39 104.697 3.00 +JY1 P02 RH01 P10 109.47 5.0 +JY1 P02 RH01 P36 109.47 5.0 +JY1 P02 RH01 P28 109.47 5.0 +JY1 P10 RH01 P36 109.47 5.0 +JY1 P10 RH01 P28 109.47 5.0 +JY1 P36 RH01 P28 109.47 5.0 loop_ _chem_comp_tor.comp_id @@ -713,54 +822,50 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JY1 var_1 O53 C52 C51 C50 179.972 20.000 3 -JY1 var_2 C52 C51 C50 C48 0.000 20.000 3 -JY1 var_3 O53 C52 N47 C46 -0.044 20.000 2 -JY1 var_4 C52 N47 C48 O49 -179.768 20.000 2 -JY1 var_5 N47 C48 C50 C51 0.000 20.000 3 -JY1 var_6 C52 N47 C46 C45 -89.969 20.000 3 -JY1 var_7 N47 C46 C45 N44 180.000 20.000 3 -JY1 var_8 C46 C45 N44 C42 -179.972 20.000 3 -JY1 var_9 C45 N44 C42 C41 180.000 20.000 2 -JY1 var_10 N44 C42 C41 N34 180.000 20.000 3 -JY1 var_11 C42 C41 N34 C33 -174.979 20.000 3 -JY1 var_12 C41 N34 C33 P28 99.956 20.000 3 -JY1 var_13 N34 C33 P28 RH01 174.781 20.000 3 -JY1 var_14 C33 P28 C29 C30 89.984 20.000 3 -JY1 var_15 P28 C29 C30 H38 -59.956 20.000 3 -JY1 var_16 C33 P28 C31 C32 -43.442 20.000 3 -JY1 var_17 P28 C31 C32 H43 -169.997 20.000 3 -JY1 var_18 C33 P28 RH01 P10 173.920 20.000 3 -JY1 var_19 P28 RH01 P02 C03 -67.443 20.000 3 -JY1 var_20 RH01 P02 C07 H23 37.247 20.000 3 -JY1 var_21 RH01 P02 C05 C06 -176.602 20.000 3 -JY1 var_22 P02 C05 C06 H20 -60.009 20.000 3 -JY1 var_23 RH01 P02 C03 C04 87.947 20.000 3 -JY1 var_24 P02 C03 C04 H15 -68.543 20.000 3 -JY1 var_25 P28 RH01 P36 C35 6.970 20.000 3 -JY1 var_26 RH01 P36 C39 C40 -169.013 20.000 3 -JY1 var_27 P36 C39 C40 H58 -60.038 20.000 3 -JY1 var_28 RH01 P36 C37 C38 -76.161 20.000 3 -JY1 var_29 P36 C37 C38 H53 -56.691 20.000 3 -JY1 var_30 RH01 P36 C35 H48 55.046 20.000 3 -JY1 var_31 P28 RH01 P10 C09 175.486 20.000 3 -JY1 var_32 RH01 P10 C11 C12 80.415 20.000 3 -JY1 var_33 P10 C11 C12 H3 -80.050 20.000 3 -JY1 var_34 RH01 P10 C13 C14 -89.986 20.000 3 -JY1 var_35 P10 C13 C14 H8 -60.053 20.000 3 -JY1 var_36 RH01 P10 C09 N08 -175.011 20.000 3 -JY1 var_37 P10 C09 N08 C15 100.023 20.000 3 -JY1 var_38 C09 N08 C15 C16 -174.994 20.000 3 -JY1 var_39 N08 C15 C16 N18 180.000 20.000 3 -JY1 var_40 C15 C16 N18 C19 180.000 20.000 2 -JY1 var_41 C16 N18 C19 C20 179.944 20.000 3 -JY1 var_42 N18 C19 C20 N21 179.972 20.000 3 -JY1 var_43 C19 C20 N21 C26 -89.966 20.000 3 -JY1 var_44 C20 N21 C22 O23 0.326 20.000 2 -JY1 var_45 N21 C22 C24 C25 -0.028 20.000 3 -JY1 var_46 C20 N21 C26 C25 179.980 20.000 2 -JY1 var_47 N21 C26 C25 C24 -0.000 20.000 3 -JY1 var_48 C26 C25 C24 C22 0.028 20.000 3 +JY1 sp3_sp3_1 P10 C11 C12 H3 180.000 10.0 3 +JY1 sp3_sp3_2 C12 C11 P10 C13 180.000 10.0 3 +JY1 sp3_sp3_3 P10 C09 N08 C15 -60.000 10.0 3 +JY1 sp3_sp3_4 N08 C09 P10 C11 180.000 10.0 3 +JY1 sp2_sp2_1 C15 C16 N18 C19 180.000 5.0 2 +JY1 sp3_sp3_5 N18 C19 C20 N21 180.000 10.0 3 +JY1 sp2_sp3_1 C16 N18 C19 C20 120.000 20.0 6 +JY1 sp2_sp3_2 C22 N21 C20 C19 -90.000 20.0 6 +JY1 sp2_sp3_3 O23 C22 C24 C25 180.000 20.0 6 +JY1 sp2_sp2_2 O23 C22 N21 C20 0.000 5.0 1 +JY1 sp3_sp3_6 C22 C24 C25 C26 -60.000 10.0 3 +JY1 sp2_sp3_4 O27 C26 C25 C24 180.000 20.0 6 +JY1 sp2_sp2_3 O27 C26 N21 C20 0.000 5.0 1 +JY1 sp3_sp3_7 P28 C29 C30 H38 180.000 10.0 3 +JY1 sp3_sp3_8 C30 C29 P28 C31 180.000 10.0 3 +JY1 sp3_sp3_9 P28 C31 C32 H43 180.000 10.0 3 +JY1 sp3_sp3_10 C32 C31 P28 C29 180.000 10.0 3 +JY1 sp3_sp3_11 P28 C33 N34 C41 -60.000 10.0 3 +JY1 sp3_sp3_12 N34 C33 P28 C29 180.000 10.0 3 +JY1 sp3_sp3_13 H48 C35 P36 C37 180.000 10.0 3 +JY1 sp3_sp3_14 P36 C37 C38 H53 180.000 10.0 3 +JY1 sp3_sp3_15 C38 C37 P36 C35 180.000 10.0 3 +JY1 sp3_sp3_16 P36 C39 C40 H58 180.000 10.0 3 +JY1 sp3_sp3_17 C40 C39 P36 C35 180.000 10.0 3 +JY1 sp2_sp3_5 N44 C42 C41 N34 120.000 20.0 6 +JY1 sp3_sp3_18 C42 C41 N34 C33 180.000 10.0 3 +JY1 sp2_sp2_4 C41 C42 N44 C45 180.000 5.0 2 +JY1 sp3_sp3_19 P10 C13 C14 H8 180.000 10.0 3 +JY1 sp3_sp3_20 C14 C13 P10 C11 180.000 10.0 3 +JY1 sp3_sp3_21 N44 C45 C46 N47 180.000 10.0 3 +JY1 sp2_sp3_6 C42 N44 C45 C46 120.000 20.0 6 +JY1 sp2_sp3_7 C48 N47 C46 C45 -90.000 20.0 6 +JY1 sp2_sp3_8 O49 C48 C50 C51 180.000 20.0 6 +JY1 sp2_sp2_5 O49 C48 N47 C46 0.000 5.0 1 +JY1 sp3_sp3_22 C48 C50 C51 C52 -60.000 10.0 3 +JY1 sp2_sp3_9 O53 C52 C51 C50 180.000 20.0 6 +JY1 sp2_sp2_6 O53 C52 N47 C46 0.000 5.0 1 +JY1 sp2_sp3_10 N18 C16 C15 N08 120.000 20.0 6 +JY1 sp3_sp3_23 C16 C15 N08 C09 180.000 10.0 3 +JY1 sp3_sp3_24 C04 C03 P02 C05 180.000 10.0 3 +JY1 sp3_sp3_25 P02 C03 C04 H15 180.000 10.0 3 +JY1 sp3_sp3_26 C06 C05 P02 C03 180.000 10.0 3 +JY1 sp3_sp3_27 P02 C05 C06 H20 180.000 10.0 3 +JY1 sp3_sp3_28 H23 C07 P02 C03 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -770,52 +875,78 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -JY1 chir_01 RH01 P28 P02 P36 both +JY1 chir_1 N08 C09 C15 H71 both +JY1 chir_2 N34 C33 C41 H74 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JY1 plan-1 C16 0.020 -JY1 plan-1 C15 0.020 -JY1 plan-1 N18 0.020 -JY1 plan-1 O17 0.020 -JY1 plan-1 H73 0.020 -JY1 plan-2 C22 0.020 -JY1 plan-2 C24 0.020 -JY1 plan-2 N21 0.020 -JY1 plan-2 O23 0.020 -JY1 plan-3 C26 0.020 -JY1 plan-3 C25 0.020 -JY1 plan-3 N21 0.020 -JY1 plan-3 O27 0.020 -JY1 plan-4 C42 0.020 -JY1 plan-4 C41 0.020 -JY1 plan-4 N44 0.020 -JY1 plan-4 O43 0.020 -JY1 plan-4 H76 0.020 -JY1 plan-5 C48 0.020 -JY1 plan-5 C50 0.020 -JY1 plan-5 N47 0.020 -JY1 plan-5 O49 0.020 -JY1 plan-6 C52 0.020 -JY1 plan-6 C51 0.020 -JY1 plan-6 N47 0.020 -JY1 plan-6 O53 0.020 -JY1 plan-7 N18 0.020 -JY1 plan-7 C16 0.020 -JY1 plan-7 C19 0.020 -JY1 plan-7 H73 0.020 -JY1 plan-8 N21 0.020 -JY1 plan-8 C20 0.020 -JY1 plan-8 C22 0.020 -JY1 plan-8 C26 0.020 -JY1 plan-9 N44 0.020 -JY1 plan-9 C42 0.020 -JY1 plan-9 C45 0.020 -JY1 plan-9 H76 0.020 -JY1 plan-10 N47 0.020 +JY1 plan-1 C15 0.020 +JY1 plan-1 C16 0.020 +JY1 plan-1 N18 0.020 +JY1 plan-1 O17 0.020 +JY1 plan-2 C22 0.020 +JY1 plan-2 C24 0.020 +JY1 plan-2 N21 0.020 +JY1 plan-2 O23 0.020 +JY1 plan-3 C25 0.020 +JY1 plan-3 C26 0.020 +JY1 plan-3 N21 0.020 +JY1 plan-3 O27 0.020 +JY1 plan-4 C41 0.020 +JY1 plan-4 C42 0.020 +JY1 plan-4 N44 0.020 +JY1 plan-4 O43 0.020 +JY1 plan-5 C48 0.020 +JY1 plan-5 C50 0.020 +JY1 plan-5 N47 0.020 +JY1 plan-5 O49 0.020 +JY1 plan-6 C51 0.020 +JY1 plan-6 C52 0.020 +JY1 plan-6 N47 0.020 +JY1 plan-6 O53 0.020 +JY1 plan-7 C16 0.020 +JY1 plan-7 C19 0.020 +JY1 plan-7 H73 0.020 +JY1 plan-7 N18 0.020 +JY1 plan-8 C20 0.020 +JY1 plan-8 C22 0.020 +JY1 plan-8 C26 0.020 +JY1 plan-8 N21 0.020 +JY1 plan-9 C42 0.020 +JY1 plan-9 C45 0.020 +JY1 plan-9 H76 0.020 +JY1 plan-9 N44 0.020 JY1 plan-10 C46 0.020 JY1 plan-10 C48 0.020 JY1 plan-10 C52 0.020 +JY1 plan-10 N47 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JY1 ring-1 C22 NO +JY1 ring-1 C24 NO +JY1 ring-1 C25 NO +JY1 ring-1 C26 NO +JY1 ring-1 N21 NO +JY1 ring-2 C48 NO +JY1 ring-2 C50 NO +JY1 ring-2 C51 NO +JY1 ring-2 C52 NO +JY1 ring-2 N47 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JY1 acedrg 311 'dictionary generator' +JY1 'acedrg_database' 12 'data source' +JY1 rdkit 2019.09.1 'Chemoinformatics tool' +JY1 servalcat 0.4.93 'optimization tool' +JY1 metalCoord 0.1.63 'metal coordination analysis' diff --git a/k/K3G.cif b/k/K3G.cif index 25f7b0638..20d8d3fc3 100644 --- a/k/K3G.cif +++ b/k/K3G.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -K3G K3G 'Phosphomolybdate keggin ' NON-POLYMER 65 53 . +K3G K3G "Phosphomolybdate keggin" NON-POLYMER 1 0 . data_comp_K3G loop_ @@ -15,269 +15,151 @@ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -K3G O12 O OH1 0.000 13.852 20.521 3.972 -K3G HO12 H H 0.000 14.755 20.715 3.915 -K3G MO12 MO MO 0.000 13.486 18.950 4.436 -K3G O33 O O2 0.000 14.807 18.664 5.917 -K3G O34 O O2 0.000 12.291 19.370 5.990 -K3G O35 O O2 0.000 11.956 18.583 3.490 -K3G O36 O O2 0.000 14.623 17.913 3.451 -K3G MO11 MO MO 0.000 15.985 16.444 3.285 -K3G O26 O O2 0.000 16.566 14.693 3.353 -K3G O27 O O2 0.000 16.474 16.902 4.978 -K3G O32 O O2 0.000 14.707 15.846 1.857 -K3G O11 O OH1 0.000 17.119 17.212 2.315 -K3G HO11 H H 0.000 17.863 16.705 2.101 -K3G O39 O O 0.000 14.202 15.163 4.367 -K3G MO7 MO MO 0.000 13.234 14.760 2.159 -K3G O21 O O2 0.000 12.009 13.624 3.266 -K3G O22 O O2 0.000 14.501 13.281 2.570 -K3G O7 O OH1 0.000 12.780 14.303 0.611 -K3G HO7 H H 0.000 13.480 14.132 0.030 -K3G MO5 MO MO 0.000 15.527 13.168 4.113 -K3G O16 O O2 0.000 14.264 12.373 5.155 -K3G O17 O O2 0.000 16.305 13.832 5.799 -K3G O5 O OH1 0.000 16.546 11.887 3.752 -K3G HO5 H H 0.000 17.450 12.076 3.805 -K3G O40 O O 0.000 12.621 16.850 5.333 -K3G MO9 MO MO 0.000 11.337 18.134 6.967 -K3G O24 O O2 0.000 10.645 16.293 7.359 -K3G O29 O O2 0.000 12.665 17.709 8.146 -K3G O9 O OH1 0.000 10.281 19.100 7.829 -K3G HO9 H H 0.000 10.682 19.722 8.384 -K3G MO10 MO MO 0.000 10.751 16.984 3.801 -K3G O25 O O2 0.000 10.330 15.289 4.340 -K3G O30 O O2 0.000 10.209 17.876 5.325 -K3G O31 O O2 0.000 12.078 16.118 2.607 -K3G O10 O OH1 0.000 9.538 17.372 2.699 -K3G HO10 H H 0.000 9.834 17.663 1.871 -K3G P1 P P 0.000 13.444 15.583 5.626 -K3G O38 O O 0.000 14.444 15.871 6.742 -K3G MO8 MO MO 0.000 16.073 17.667 6.779 -K3G O23 O O2 0.000 16.997 15.982 7.388 -K3G O28 O O2 0.000 15.278 17.672 8.435 -K3G O8 O OH1 0.000 17.335 18.767 6.964 -K3G HO8 H H 0.000 18.186 18.406 6.903 -K3G MO6 MO MO 0.000 13.862 16.392 9.065 -K3G O18 O O2 0.000 15.206 15.119 9.121 -K3G O19 O O2 0.000 12.473 15.223 8.857 -K3G O6 O OH1 0.000 13.763 16.874 10.669 -K3G HO6 H H 0.000 14.576 17.001 11.093 -K3G MO2 MO MO 0.000 16.174 14.351 7.556 -K3G O13 O O2 0.000 14.602 13.082 7.598 -K3G O2 O OH1 0.000 17.327 13.407 8.331 -K3G HO2 H H 0.000 18.207 13.630 8.148 -K3G O37 O O 0.000 12.508 14.449 6.058 -K3G MO4 MO MO 0.000 10.819 13.381 4.637 -K3G O15 O O2 0.000 11.705 12.000 5.483 -K3G O20 O O2 0.000 10.015 13.773 6.426 -K3G O4 O OH1 0.000 9.533 12.603 3.921 -K3G HO4 H H 0.000 9.763 11.944 3.315 -K3G MO3 MO MO 0.000 10.876 14.558 7.857 -K3G O14 O O2 0.000 11.886 12.803 8.034 -K3G O3 O OH1 0.000 9.755 14.316 9.104 -K3G HO3 H H 0.000 10.120 14.154 9.941 -K3G MO1 MO MO 0.000 13.168 12.245 6.833 -K3G O1 O OH1 0.000 13.390 10.628 7.247 -K3G HO1 H H 0.000 14.272 10.355 7.317 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -K3G O12 n/a MO12 START -K3G HO12 O12 . . -K3G MO12 O12 O40 . -K3G O33 MO12 . . -K3G O34 MO12 . . -K3G O35 MO12 . . -K3G O36 MO12 MO11 . -K3G MO11 O36 O39 . -K3G O26 MO11 . . -K3G O27 MO11 . . -K3G O32 MO11 . . -K3G O11 MO11 HO11 . -K3G HO11 O11 . . -K3G O39 MO11 MO5 . -K3G MO7 O39 O7 . -K3G O21 MO7 . . -K3G O22 MO7 . . -K3G O7 MO7 HO7 . -K3G HO7 O7 . . -K3G MO5 O39 O5 . -K3G O16 MO5 . . -K3G O17 MO5 . . -K3G O5 MO5 HO5 . -K3G HO5 O5 . . -K3G O40 MO12 P1 . -K3G MO9 O40 O9 . -K3G O24 MO9 . . -K3G O29 MO9 . . -K3G O9 MO9 HO9 . -K3G HO9 O9 . . -K3G MO10 O40 O10 . -K3G O25 MO10 . . -K3G O30 MO10 . . -K3G O31 MO10 . . -K3G O10 MO10 HO10 . -K3G HO10 O10 . . -K3G P1 O40 O37 . -K3G O38 P1 MO2 . -K3G MO8 O38 O8 . -K3G O23 MO8 . . -K3G O28 MO8 . . -K3G O8 MO8 HO8 . -K3G HO8 O8 . . -K3G MO6 O38 O6 . -K3G O18 MO6 . . -K3G O19 MO6 . . -K3G O6 MO6 HO6 . -K3G HO6 O6 . . -K3G MO2 O38 O2 . -K3G O13 MO2 . . -K3G O2 MO2 HO2 . -K3G HO2 O2 . . -K3G O37 P1 MO1 . -K3G MO4 O37 O4 . -K3G O15 MO4 . . -K3G O20 MO4 . . -K3G O4 MO4 HO4 . -K3G HO4 O4 . . -K3G MO3 O37 O3 . -K3G O14 MO3 . . -K3G O3 MO3 HO3 . -K3G HO3 O3 . . -K3G MO1 O37 O1 . -K3G O1 MO1 HO1 . -K3G HO1 O1 . END -K3G MO1 O13 . ADD -K3G MO1 O14 . ADD -K3G MO1 O15 . ADD -K3G MO1 O16 . ADD -K3G MO2 O17 . ADD -K3G MO2 O18 . ADD -K3G MO2 O23 . ADD -K3G MO3 O19 . ADD -K3G MO3 O20 . ADD -K3G MO3 O24 . ADD -K3G MO4 O21 . ADD -K3G MO4 O25 . ADD -K3G MO5 O22 . ADD -K3G MO5 O26 . ADD -K3G MO6 O28 . ADD -K3G MO6 O29 . ADD -K3G MO7 O31 . ADD -K3G MO7 O32 . ADD -K3G MO8 O27 . ADD -K3G MO8 O33 . ADD -K3G MO9 O30 . ADD -K3G MO9 O34 . ADD -K3G MO10 O35 . ADD -K3G P1 O39 . ADD +K3G MO1 MO MO 0 13.310 12.582 6.687 +K3G MO2 MO MO 0 15.995 14.232 7.503 +K3G MO3 MO MO 0 11.016 14.329 8.031 +K3G MO4 MO MO 0 10.794 13.885 4.799 +K3G MO5 MO MO 0 15.329 13.401 4.336 +K3G MO6 MO MO 0 13.805 16.607 9.312 +K3G MO7 MO MO 0 13.046 14.616 2.337 +K3G MO8 MO MO 0 16.053 17.417 6.551 +K3G MO9 MO MO 0 11.156 17.776 6.910 +K3G MO10 MO MO 0 11.108 16.864 3.652 +K3G MO11 MO MO 0 15.648 16.423 3.320 +K3G MO12 MO MO 0 13.569 18.774 4.758 +K3G P1 P P 1 13.464 15.749 5.830 +K3G O1 O O -2 13.150 10.943 7.108 +K3G O2 O O -2 17.329 13.497 8.164 +K3G O3 O O -2 9.742 13.754 9.084 +K3G O4 O O -2 9.499 12.888 4.509 +K3G O5 O O -2 16.172 12.038 3.769 +K3G O6 O O -2 12.408 17.510 10.753 +K3G O7 O O -2 12.819 14.052 0.793 +K3G O8 O O -2 17.443 18.386 6.690 +K3G O9 O O -2 9.955 18.820 7.381 +K3G O10 O O -2 9.881 17.753 2.880 +K3G O11 O O -2 16.863 16.982 2.337 +K3G O12 O O -2 13.719 20.358 4.287 +K3G O13 O O -2 14.743 12.882 7.557 +K3G O14 O O -2 12.271 13.106 7.928 +K3G O15 O O -2 11.952 12.754 5.675 +K3G O16 O O -2 14.263 12.471 5.282 +K3G O17 O O -2 16.203 13.838 5.727 +K3G O18 O O -2 15.193 14.940 8.992 +K3G O19 O O -2 11.687 15.805 8.698 +K3G O20 O O -2 10.357 14.603 6.432 +K3G O21 O O -2 11.792 13.657 3.276 +K3G O22 O O -2 14.289 13.436 2.991 +K3G O23 O O -2 16.630 15.922 7.129 +K3G O24 O O -2 10.491 16.148 7.450 +K3G O25 O O -2 10.232 15.461 4.048 +K3G O26 O O -2 16.150 14.679 3.574 +K3G O27 O O -2 16.311 16.787 4.991 +K3G O28 O O -2 15.574 17.683 8.161 +K3G O29 O O -2 12.201 17.724 8.409 +K3G O30 O O -2 10.631 17.360 5.206 +K3G O31 O O -2 11.902 16.052 2.386 +K3G O32 O O -2 14.417 15.817 2.101 +K3G O33 O O -2 14.986 18.589 5.927 +K3G O34 O O -2 12.397 18.916 6.172 +K3G O35 O O -2 12.144 18.211 3.740 +K3G O36 O O -2 14.614 17.920 3.519 +K3G O37 O O -1 13.366 14.276 6.694 +K3G O38 O O -1 14.490 16.786 6.712 +K3G O39 O O 0 14.207 14.573 4.832 +K3G O40 O O -1 12.343 16.283 4.656 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -K3G O1 MO1 metal 2.059 0.020 2.059 0.020 -K3G MO1 O13 single 1.960 0.020 1.960 0.020 -K3G MO1 O14 single 1.960 0.020 1.960 0.020 -K3G MO1 O15 single 1.960 0.020 1.960 0.020 -K3G MO1 O16 single 1.960 0.020 1.960 0.020 -K3G MO1 O37 metal 1.865 0.020 1.865 0.020 -K3G O2 MO2 metal 2.059 0.020 2.059 0.020 -K3G O13 MO2 single 1.960 0.020 1.960 0.020 -K3G MO2 O17 single 1.960 0.020 1.960 0.020 -K3G MO2 O18 single 1.960 0.020 1.960 0.020 -K3G MO2 O23 single 1.960 0.020 1.960 0.020 -K3G MO2 O38 metal 1.865 0.020 1.865 0.020 -K3G O3 MO3 metal 2.059 0.020 2.059 0.020 -K3G O14 MO3 single 1.960 0.020 1.960 0.020 -K3G MO3 O19 single 1.960 0.020 1.960 0.020 -K3G MO3 O20 single 1.960 0.020 1.960 0.020 -K3G MO3 O24 single 1.960 0.020 1.960 0.020 -K3G MO3 O37 metal 1.865 0.020 1.865 0.020 -K3G O4 MO4 metal 2.059 0.020 2.059 0.020 -K3G O15 MO4 single 1.960 0.020 1.960 0.020 -K3G O20 MO4 single 1.960 0.020 1.960 0.020 -K3G MO4 O21 single 1.960 0.020 1.960 0.020 -K3G MO4 O25 single 1.960 0.020 1.960 0.020 -K3G MO4 O37 metal 1.865 0.020 1.865 0.020 -K3G O5 MO5 metal 2.059 0.020 2.059 0.020 -K3G O16 MO5 single 1.960 0.020 1.960 0.020 -K3G O17 MO5 single 1.960 0.020 1.960 0.020 -K3G MO5 O22 single 1.960 0.020 1.960 0.020 -K3G MO5 O26 single 1.960 0.020 1.960 0.020 -K3G MO5 O39 metal 1.865 0.020 1.865 0.020 -K3G O6 MO6 metal 2.059 0.020 2.059 0.020 -K3G O18 MO6 single 1.960 0.020 1.960 0.020 -K3G O19 MO6 single 1.960 0.020 1.960 0.020 -K3G MO6 O28 single 1.960 0.020 1.960 0.020 -K3G MO6 O29 single 1.960 0.020 1.960 0.020 -K3G MO6 O38 metal 1.865 0.020 1.865 0.020 -K3G O7 MO7 metal 2.059 0.020 2.059 0.020 -K3G O21 MO7 single 1.960 0.020 1.960 0.020 -K3G O22 MO7 single 1.960 0.020 1.960 0.020 -K3G MO7 O31 single 1.960 0.020 1.960 0.020 -K3G MO7 O32 single 1.960 0.020 1.960 0.020 -K3G MO7 O39 metal 1.865 0.020 1.865 0.020 -K3G O8 MO8 metal 2.059 0.020 2.059 0.020 -K3G O23 MO8 single 1.960 0.020 1.960 0.020 -K3G MO8 O27 single 1.960 0.020 1.960 0.020 -K3G O28 MO8 single 1.960 0.020 1.960 0.020 -K3G MO8 O33 single 1.960 0.020 1.960 0.020 -K3G MO8 O38 metal 1.865 0.020 1.865 0.020 -K3G O9 MO9 metal 2.059 0.020 2.059 0.020 -K3G O24 MO9 single 1.960 0.020 1.960 0.020 -K3G O29 MO9 single 1.960 0.020 1.960 0.020 -K3G MO9 O30 single 1.960 0.020 1.960 0.020 -K3G MO9 O34 single 1.960 0.020 1.960 0.020 -K3G MO9 O40 metal 1.865 0.020 1.865 0.020 -K3G O10 MO10 metal 2.059 0.020 2.059 0.020 -K3G O25 MO10 single 1.960 0.020 1.960 0.020 -K3G O30 MO10 single 1.960 0.020 1.960 0.020 -K3G O31 MO10 single 1.960 0.020 1.960 0.020 -K3G MO10 O35 single 1.960 0.020 1.960 0.020 -K3G MO10 O40 metal 1.865 0.020 1.865 0.020 -K3G O11 MO11 metal 2.059 0.020 2.059 0.020 -K3G O26 MO11 single 1.960 0.020 1.960 0.020 -K3G O27 MO11 single 1.960 0.020 1.960 0.020 -K3G O32 MO11 single 1.960 0.020 1.960 0.020 -K3G MO11 O36 single 1.960 0.020 1.960 0.020 -K3G O39 MO11 metal 1.865 0.020 1.865 0.020 -K3G MO12 O12 metal 2.059 0.020 2.059 0.020 -K3G O33 MO12 single 1.960 0.020 1.960 0.020 -K3G O34 MO12 single 1.960 0.020 1.960 0.020 -K3G O35 MO12 single 1.960 0.020 1.960 0.020 -K3G O36 MO12 single 1.960 0.020 1.960 0.020 -K3G O40 MO12 metal 1.865 0.020 1.865 0.020 -K3G O37 P1 deloc 1.610 0.020 1.610 0.020 -K3G O38 P1 deloc 1.610 0.020 1.610 0.020 -K3G P1 O39 deloc 1.610 0.020 1.610 0.020 -K3G P1 O40 deloc 1.610 0.020 1.610 0.020 -K3G HO1 O1 single 0.970 0.012 0.967 0.020 -K3G HO2 O2 single 0.970 0.012 0.967 0.020 -K3G HO3 O3 single 0.970 0.012 0.967 0.020 -K3G HO4 O4 single 0.970 0.012 0.967 0.020 -K3G HO5 O5 single 0.970 0.012 0.967 0.020 -K3G HO6 O6 single 0.970 0.012 0.967 0.020 -K3G HO7 O7 single 0.970 0.012 0.967 0.020 -K3G HO8 O8 single 0.970 0.012 0.967 0.020 -K3G HO9 O9 single 0.970 0.012 0.967 0.020 -K3G HO10 O10 single 0.970 0.012 0.967 0.020 -K3G HO11 O11 single 0.970 0.012 0.967 0.020 -K3G HO12 O12 single 0.970 0.012 0.967 0.020 +K3G O16 MO1 SING 1.7 0.02 1.7 0.02 +K3G O15 MO1 SING 1.7 0.02 1.7 0.02 +K3G O37 MO1 SING 1.7 0.02 1.7 0.02 +K3G MO1 O1 DOUB 1.7 0.02 1.7 0.02 +K3G MO1 O13 SING 1.7 0.02 1.7 0.02 +K3G MO1 O14 SING 1.7 0.02 1.7 0.02 +K3G O17 MO2 SING 1.83 0.04 1.83 0.04 +K3G O23 MO2 SING 1.83 0.04 1.83 0.04 +K3G MO2 O13 SING 1.83 0.04 1.83 0.04 +K3G MO2 O2 DOUB 1.66 0.03 1.66 0.03 +K3G MO2 O18 SING 1.83 0.04 1.83 0.04 +K3G O20 MO3 SING 1.75 0.03 1.75 0.03 +K3G O24 MO3 SING 1.970 0.04 1.970 0.04 +K3G MO3 O14 SING 1.75 0.03 1.75 0.03 +K3G MO3 O19 SING 1.75 0.03 1.75 0.03 +K3G MO3 O3 DOUB 1.75 0.03 1.75 0.03 +K3G O21 MO4 SING 1.83 0.04 1.83 0.04 +K3G O4 MO4 DOUB 1.66 0.03 1.66 0.03 +K3G O25 MO4 SING 1.83 0.04 1.83 0.04 +K3G MO4 O15 SING 1.83 0.04 1.83 0.04 +K3G MO4 O20 SING 1.83 0.04 1.83 0.04 +K3G O22 MO5 SING 1.7 0.02 1.7 0.02 +K3G O26 MO5 SING 1.7 0.02 1.7 0.02 +K3G O5 MO5 DOUB 1.7 0.02 1.7 0.02 +K3G MO5 O39 SING 1.7 0.02 1.7 0.02 +K3G MO5 O16 SING 1.7 0.02 1.7 0.02 +K3G MO5 O17 SING 1.7 0.02 1.7 0.02 +K3G O29 MO6 SING 2.2 0.2 2.2 0.2 +K3G O28 MO6 SING 2.2 0.2 2.2 0.2 +K3G O19 MO6 SING 2.2 0.2 2.2 0.2 +K3G MO6 O18 SING 2.2 0.2 2.2 0.2 +K3G MO6 O6 DOUB 2.2 0.2 2.2 0.2 +K3G O7 MO7 DOUB 1.66 0.03 1.66 0.03 +K3G O32 MO7 SING 1.83 0.04 1.83 0.04 +K3G MO7 O22 SING 1.83 0.04 1.83 0.04 +K3G MO7 O31 SING 1.83 0.04 1.83 0.04 +K3G MO7 O21 SING 1.83 0.04 1.83 0.04 +K3G O27 MO8 SING 1.7 0.02 1.7 0.02 +K3G O33 MO8 SING 1.7 0.02 1.7 0.02 +K3G O38 MO8 SING 1.7 0.02 1.7 0.02 +K3G MO8 O8 DOUB 1.7 0.02 1.7 0.02 +K3G MO8 O23 SING 1.7 0.02 1.7 0.02 +K3G MO8 O28 SING 1.7 0.02 1.7 0.02 +K3G O30 MO9 SING 1.83 0.04 1.83 0.04 +K3G O34 MO9 SING 1.83 0.04 1.83 0.04 +K3G MO9 O24 SING 1.83 0.04 1.83 0.04 +K3G MO9 O9 DOUB 1.66 0.03 1.66 0.03 +K3G MO9 O29 SING 1.83 0.04 1.83 0.04 +K3G O31 MO10 SING 1.7 0.02 1.7 0.02 +K3G O10 MO10 DOUB 1.7 0.02 1.7 0.02 +K3G O35 MO10 SING 1.7 0.02 1.7 0.02 +K3G MO10 O25 SING 1.7 0.02 1.7 0.02 +K3G MO10 O30 SING 1.7 0.02 1.7 0.02 +K3G MO10 O40 SING 1.7 0.02 1.7 0.02 +K3G O32 MO11 SING 1.83 0.04 1.83 0.04 +K3G O11 MO11 DOUB 1.66 0.03 1.66 0.03 +K3G MO11 O26 SING 1.83 0.04 1.83 0.04 +K3G MO11 O36 SING 1.83 0.04 1.83 0.04 +K3G MO11 O27 SING 1.83 0.04 1.83 0.04 +K3G O36 MO12 SING 1.83 0.04 1.83 0.04 +K3G O35 MO12 SING 1.83 0.04 1.83 0.04 +K3G O12 MO12 DOUB 1.66 0.03 1.66 0.03 +K3G MO12 O33 SING 1.83 0.04 1.83 0.04 +K3G MO12 O34 SING 1.83 0.04 1.83 0.04 +K3G O39 P1 DOUB 1.730 0.04 1.730 0.04 +K3G O40 P1 SING 1.730 0.04 1.730 0.04 +K3G P1 O37 SING 1.730 0.04 1.730 0.04 +K3G P1 O38 SING 1.730 0.04 1.730 0.04 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +K3G acedrg 311 'dictionary generator' +K3G 'acedrg_database' 12 'data source' +K3G servalcat 0.4.93 'optimization tool' +K3G metalCoord 0.1.63 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -286,365 +168,129 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -K3G HO12 O12 MO12 120.000 3.000 -K3G O12 MO12 O33 90.000 3.000 -K3G O12 MO12 O34 90.000 3.000 -K3G O12 MO12 O35 90.000 3.000 -K3G O12 MO12 O36 90.000 3.000 -K3G O12 MO12 O40 180.000 3.000 -K3G O33 MO12 O34 90.000 3.000 -K3G O33 MO12 O35 90.000 3.000 -K3G O34 MO12 O35 90.000 3.000 -K3G O33 MO12 O36 90.000 3.000 -K3G O34 MO12 O36 90.000 3.000 -K3G O35 MO12 O36 90.000 3.000 -K3G O33 MO12 O40 90.000 3.000 -K3G O34 MO12 O40 90.000 3.000 -K3G O35 MO12 O40 90.000 3.000 -K3G O36 MO12 O40 90.000 3.000 -K3G MO12 O33 MO8 120.000 3.000 -K3G MO12 O34 MO9 120.000 3.000 -K3G MO12 O35 MO10 120.000 3.000 -K3G MO12 O36 MO11 120.000 3.000 -K3G O36 MO11 O26 90.000 3.000 -K3G O36 MO11 O27 90.000 3.000 -K3G O36 MO11 O32 90.000 3.000 -K3G O36 MO11 O11 90.000 3.000 -K3G O36 MO11 O39 90.000 3.000 -K3G O26 MO11 O27 90.000 3.000 -K3G O26 MO11 O32 90.000 3.000 -K3G O27 MO11 O32 90.000 3.000 -K3G O26 MO11 O11 90.000 3.000 -K3G O27 MO11 O11 90.000 3.000 -K3G O32 MO11 O11 90.000 3.000 -K3G O26 MO11 O39 90.000 3.000 -K3G O27 MO11 O39 90.000 3.000 -K3G O32 MO11 O39 90.000 3.000 -K3G O11 MO11 O39 180.000 3.000 -K3G MO11 O26 MO5 120.000 3.000 -K3G MO11 O27 MO8 120.000 3.000 -K3G MO11 O32 MO7 120.000 3.000 -K3G MO11 O11 HO11 120.000 3.000 -K3G MO11 O39 MO7 120.000 3.000 -K3G MO11 O39 MO5 120.000 3.000 -K3G MO11 O39 P1 120.000 3.000 -K3G MO7 O39 MO5 120.000 3.000 -K3G MO7 O39 P1 120.000 3.000 -K3G MO5 O39 P1 120.000 3.000 -K3G O39 MO7 O21 90.000 3.000 -K3G O39 MO7 O22 90.000 3.000 -K3G O39 MO7 O7 180.000 3.000 -K3G O39 MO7 O31 90.000 3.000 -K3G O39 MO7 O32 90.000 3.000 -K3G O21 MO7 O22 90.000 3.000 -K3G O21 MO7 O7 90.000 3.000 -K3G O22 MO7 O7 90.000 3.000 -K3G O31 MO7 O32 90.000 3.000 -K3G O21 MO7 O31 90.000 3.000 -K3G O22 MO7 O31 90.000 3.000 -K3G O7 MO7 O31 90.000 3.000 -K3G O21 MO7 O32 90.000 3.000 -K3G O22 MO7 O32 90.000 3.000 -K3G O7 MO7 O32 90.000 3.000 -K3G MO7 O21 MO4 120.000 3.000 -K3G MO7 O22 MO5 120.000 3.000 -K3G MO7 O7 HO7 120.000 3.000 -K3G O39 MO5 O16 90.000 3.000 -K3G O39 MO5 O17 90.000 3.000 -K3G O39 MO5 O5 180.000 3.000 -K3G O39 MO5 O22 90.000 3.000 -K3G O39 MO5 O26 90.000 3.000 -K3G O16 MO5 O17 90.000 3.000 -K3G O16 MO5 O5 90.000 3.000 -K3G O17 MO5 O5 90.000 3.000 -K3G O22 MO5 O26 90.000 3.000 -K3G O16 MO5 O22 90.000 3.000 -K3G O17 MO5 O22 90.000 3.000 -K3G O5 MO5 O22 90.000 3.000 -K3G O16 MO5 O26 90.000 3.000 -K3G O17 MO5 O26 90.000 3.000 -K3G O5 MO5 O26 90.000 3.000 -K3G MO5 O16 MO1 120.000 3.000 -K3G MO5 O17 MO2 120.000 3.000 -K3G MO5 O5 HO5 120.000 3.000 -K3G MO12 O40 MO9 120.000 3.000 -K3G MO12 O40 MO10 120.000 3.000 -K3G MO12 O40 P1 120.000 3.000 -K3G MO9 O40 MO10 120.000 3.000 -K3G MO9 O40 P1 120.000 3.000 -K3G MO10 O40 P1 120.000 3.000 -K3G O40 MO9 O24 90.000 3.000 -K3G O40 MO9 O29 90.000 3.000 -K3G O40 MO9 O9 180.000 3.000 -K3G O40 MO9 O30 90.000 3.000 -K3G O40 MO9 O34 90.000 3.000 -K3G O24 MO9 O29 90.000 3.000 -K3G O24 MO9 O9 90.000 3.000 -K3G O29 MO9 O9 90.000 3.000 -K3G O30 MO9 O34 90.000 3.000 -K3G O24 MO9 O30 90.000 3.000 -K3G O29 MO9 O30 90.000 3.000 -K3G O9 MO9 O30 90.000 3.000 -K3G O24 MO9 O34 90.000 3.000 -K3G O29 MO9 O34 90.000 3.000 -K3G O9 MO9 O34 90.000 3.000 -K3G MO9 O24 MO3 120.000 3.000 -K3G MO9 O29 MO6 120.000 3.000 -K3G MO9 O9 HO9 120.000 3.000 -K3G O40 MO10 O25 90.000 3.000 -K3G O40 MO10 O30 90.000 3.000 -K3G O40 MO10 O31 90.000 3.000 -K3G O40 MO10 O10 180.000 3.000 -K3G O40 MO10 O35 90.000 3.000 -K3G O25 MO10 O30 90.000 3.000 -K3G O25 MO10 O31 90.000 3.000 -K3G O30 MO10 O31 90.000 3.000 -K3G O25 MO10 O10 90.000 3.000 -K3G O30 MO10 O10 90.000 3.000 -K3G O31 MO10 O10 90.000 3.000 -K3G O25 MO10 O35 90.000 3.000 -K3G O30 MO10 O35 90.000 3.000 -K3G O31 MO10 O35 90.000 3.000 -K3G O10 MO10 O35 90.000 3.000 -K3G MO10 O25 MO4 120.000 3.000 -K3G MO10 O30 MO9 120.000 3.000 -K3G MO10 O31 MO7 120.000 3.000 -K3G MO10 O10 HO10 120.000 3.000 -K3G O40 P1 O38 109.500 3.000 -K3G O40 P1 O37 109.500 3.000 -K3G O40 P1 O39 109.500 3.000 -K3G O38 P1 O37 109.500 3.000 -K3G O38 P1 O39 109.500 3.000 -K3G O37 P1 O39 109.500 3.000 -K3G P1 O38 MO8 120.000 3.000 -K3G P1 O38 MO6 120.000 3.000 -K3G P1 O38 MO2 120.000 3.000 -K3G MO8 O38 MO6 120.000 3.000 -K3G MO8 O38 MO2 120.000 3.000 -K3G MO6 O38 MO2 120.000 3.000 -K3G O38 MO8 O23 90.000 3.000 -K3G O38 MO8 O28 90.000 3.000 -K3G O38 MO8 O8 180.000 3.000 -K3G O38 MO8 O27 90.000 3.000 -K3G O38 MO8 O33 90.000 3.000 -K3G O23 MO8 O28 90.000 3.000 -K3G O23 MO8 O8 90.000 3.000 -K3G O28 MO8 O8 90.000 3.000 -K3G O27 MO8 O33 90.000 3.000 -K3G O23 MO8 O27 90.000 3.000 -K3G O28 MO8 O27 90.000 3.000 -K3G O8 MO8 O27 90.000 3.000 -K3G O23 MO8 O33 90.000 3.000 -K3G O28 MO8 O33 90.000 3.000 -K3G O8 MO8 O33 90.000 3.000 -K3G MO8 O23 MO2 120.000 3.000 -K3G MO8 O28 MO6 120.000 3.000 -K3G MO8 O8 HO8 120.000 3.000 -K3G O38 MO6 O18 90.000 3.000 -K3G O38 MO6 O19 90.000 3.000 -K3G O38 MO6 O6 180.000 3.000 -K3G O38 MO6 O28 90.000 3.000 -K3G O38 MO6 O29 90.000 3.000 -K3G O18 MO6 O19 90.000 3.000 -K3G O18 MO6 O6 90.000 3.000 -K3G O19 MO6 O6 90.000 3.000 -K3G O28 MO6 O29 90.000 3.000 -K3G O18 MO6 O28 90.000 3.000 -K3G O19 MO6 O28 90.000 3.000 -K3G O6 MO6 O28 90.000 3.000 -K3G O18 MO6 O29 90.000 3.000 -K3G O19 MO6 O29 90.000 3.000 -K3G O6 MO6 O29 90.000 3.000 -K3G MO6 O18 MO2 120.000 3.000 -K3G MO6 O19 MO3 120.000 3.000 -K3G MO6 O6 HO6 120.000 3.000 -K3G O38 MO2 O13 90.000 3.000 -K3G O38 MO2 O2 180.000 3.000 -K3G O38 MO2 O17 90.000 3.000 -K3G O38 MO2 O18 90.000 3.000 -K3G O38 MO2 O23 90.000 3.000 -K3G O13 MO2 O2 90.000 3.000 -K3G O17 MO2 O18 90.000 3.000 -K3G O17 MO2 O23 90.000 3.000 -K3G O18 MO2 O23 90.000 3.000 -K3G O13 MO2 O17 90.000 3.000 -K3G O2 MO2 O17 90.000 3.000 -K3G O13 MO2 O18 90.000 3.000 -K3G O2 MO2 O18 90.000 3.000 -K3G O13 MO2 O23 90.000 3.000 -K3G O2 MO2 O23 90.000 3.000 -K3G MO2 O13 MO1 120.000 3.000 -K3G MO2 O2 HO2 120.000 3.000 -K3G P1 O37 MO4 120.000 3.000 -K3G P1 O37 MO3 120.000 3.000 -K3G P1 O37 MO1 120.000 3.000 -K3G MO4 O37 MO3 120.000 3.000 -K3G MO4 O37 MO1 120.000 3.000 -K3G MO3 O37 MO1 120.000 3.000 -K3G O37 MO4 O15 90.000 3.000 -K3G O37 MO4 O20 90.000 3.000 -K3G O37 MO4 O4 180.000 3.000 -K3G O37 MO4 O21 90.000 3.000 -K3G O37 MO4 O25 90.000 3.000 -K3G O15 MO4 O20 90.000 3.000 -K3G O15 MO4 O4 90.000 3.000 -K3G O20 MO4 O4 90.000 3.000 -K3G O21 MO4 O25 90.000 3.000 -K3G O15 MO4 O21 90.000 3.000 -K3G O20 MO4 O21 90.000 3.000 -K3G O4 MO4 O21 90.000 3.000 -K3G O15 MO4 O25 90.000 3.000 -K3G O20 MO4 O25 90.000 3.000 -K3G O4 MO4 O25 90.000 3.000 -K3G MO4 O15 MO1 120.000 3.000 -K3G MO4 O20 MO3 120.000 3.000 -K3G MO4 O4 HO4 120.000 3.000 -K3G O37 MO3 O14 90.000 3.000 -K3G O37 MO3 O3 180.000 3.000 -K3G O37 MO3 O19 90.000 3.000 -K3G O37 MO3 O20 90.000 3.000 -K3G O37 MO3 O24 90.000 3.000 -K3G O14 MO3 O3 90.000 3.000 -K3G O19 MO3 O20 90.000 3.000 -K3G O19 MO3 O24 90.000 3.000 -K3G O20 MO3 O24 90.000 3.000 -K3G O14 MO3 O19 90.000 3.000 -K3G O3 MO3 O19 90.000 3.000 -K3G O14 MO3 O20 90.000 3.000 -K3G O3 MO3 O20 90.000 3.000 -K3G O14 MO3 O24 90.000 3.000 -K3G O3 MO3 O24 90.000 3.000 -K3G MO3 O14 MO1 120.000 3.000 -K3G MO3 O3 HO3 120.000 3.000 -K3G O37 MO1 O1 180.000 3.000 -K3G O37 MO1 O13 90.000 3.000 -K3G O37 MO1 O14 90.000 3.000 -K3G O37 MO1 O15 90.000 3.000 -K3G O37 MO1 O16 90.000 3.000 -K3G O13 MO1 O14 90.000 3.000 -K3G O13 MO1 O15 90.000 3.000 -K3G O14 MO1 O15 90.000 3.000 -K3G O13 MO1 O16 90.000 3.000 -K3G O14 MO1 O16 90.000 3.000 -K3G O15 MO1 O16 90.000 3.000 -K3G O1 MO1 O13 90.000 3.000 -K3G O1 MO1 O14 90.000 3.000 -K3G O1 MO1 O15 90.000 3.000 -K3G O1 MO1 O16 90.000 3.000 -K3G MO1 O1 HO1 120.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -K3G var_1 HO12 O12 MO12 O40 180.000 20.000 3 -K3G var_2 O12 MO12 O33 MO8 -133.716 20.000 3 -K3G var_3 O12 MO12 O34 MO9 174.107 20.000 3 -K3G var_4 O12 MO12 O35 MO10 -168.261 20.000 3 -K3G var_5 O12 MO12 O36 MO11 130.243 20.000 3 -K3G var_6 MO12 O36 MO11 O39 55.581 20.000 3 -K3G var_7 O36 MO11 O26 MO5 -10.413 20.000 3 -K3G var_8 O36 MO11 O27 MO8 26.842 20.000 3 -K3G var_9 O36 MO11 O32 MO7 -87.452 20.000 3 -K3G var_10 O36 MO11 O11 HO11 180.000 20.000 3 -K3G var_11 O36 MO11 O39 MO5 174.760 20.000 3 -K3G var_12 MO11 O39 MO7 O7 74.596 20.000 3 -K3G var_13 O39 MO7 O31 MO10 -53.905 20.000 3 -K3G var_14 O39 MO7 O32 MO11 3.534 20.000 3 -K3G var_15 O39 MO7 O21 MO4 56.575 20.000 3 -K3G var_16 O39 MO7 O22 MO5 -2.052 20.000 3 -K3G var_17 O39 MO7 O7 HO7 180.000 20.000 3 -K3G var_18 MO11 O39 MO5 O5 -26.851 20.000 3 -K3G var_19 O39 MO5 O22 MO7 2.051 20.000 3 -K3G var_20 O39 MO5 O26 MO11 -0.689 20.000 3 -K3G var_21 O39 MO5 O16 MO1 -55.280 20.000 3 -K3G var_22 O39 MO5 O17 MO2 58.633 20.000 3 -K3G var_23 O39 MO5 O5 HO5 180.000 20.000 3 -K3G var_24 O12 MO12 O40 P1 -151.443 20.000 3 -K3G var_25 MO12 O40 MO9 O9 70.578 20.000 3 -K3G var_26 O40 MO9 O30 MO10 -0.826 20.000 3 -K3G var_27 O40 MO9 O34 MO12 2.670 20.000 3 -K3G var_28 O40 MO9 O24 MO3 59.341 20.000 3 -K3G var_29 O40 MO9 O29 MO6 -51.781 20.000 3 -K3G var_30 O40 MO9 O9 HO9 180.000 20.000 3 -K3G var_31 MO12 O40 MO10 O10 -14.820 20.000 3 -K3G var_32 O40 MO10 O35 MO12 -1.542 20.000 3 -K3G var_33 O40 MO10 O25 MO4 -53.837 20.000 3 -K3G var_34 O40 MO10 O30 MO9 0.820 20.000 3 -K3G var_35 O40 MO10 O31 MO7 59.349 20.000 3 -K3G var_36 O40 MO10 O10 HO10 180.000 20.000 3 -K3G var_37 MO12 O40 P1 O37 -174.867 20.000 3 -K3G var_38 O40 P1 O39 MO11 65.320 20.000 3 -K3G var_39 O40 P1 O38 MO2 -174.513 20.000 3 -K3G var_40 P1 O38 MO8 O8 -155.592 20.000 3 -K3G var_41 O38 MO8 O27 MO11 59.411 20.000 3 -K3G var_42 O38 MO8 O33 MO12 -52.153 20.000 3 -K3G var_43 O38 MO8 O23 MO2 -1.051 20.000 3 -K3G var_44 O38 MO8 O28 MO6 1.512 20.000 3 -K3G var_45 O38 MO8 O8 HO8 180.000 20.000 3 -K3G var_46 P1 O38 MO6 O6 -160.044 20.000 3 -K3G var_47 O38 MO6 O28 MO8 -1.523 20.000 3 -K3G var_48 O38 MO6 O29 MO9 56.598 20.000 3 -K3G var_49 O38 MO6 O18 MO2 3.324 20.000 3 -K3G var_50 O38 MO6 O19 MO3 -51.249 20.000 3 -K3G var_51 O38 MO6 O6 HO6 180.000 20.000 3 -K3G var_52 P1 O38 MO2 O2 -147.109 20.000 3 -K3G var_53 O38 MO2 O17 MO5 -53.941 20.000 3 -K3G var_54 O38 MO2 O18 MO6 -3.372 20.000 3 -K3G var_55 O38 MO2 O23 MO8 1.030 20.000 3 -K3G var_56 O38 MO2 O13 MO1 52.750 20.000 3 -K3G var_57 O38 MO2 O2 HO2 180.000 20.000 3 -K3G var_58 O40 P1 O37 MO1 -174.750 20.000 3 -K3G var_59 P1 O37 MO4 O4 -152.568 20.000 3 -K3G var_60 O37 MO4 O21 MO7 -52.087 20.000 3 -K3G var_61 O37 MO4 O25 MO10 58.344 20.000 3 -K3G var_62 O37 MO4 O15 MO1 2.190 20.000 3 -K3G var_63 O37 MO4 O20 MO3 -0.604 20.000 3 -K3G var_64 O37 MO4 O4 HO4 180.000 20.000 3 -K3G var_65 P1 O37 MO3 O3 -159.704 20.000 3 -K3G var_66 O37 MO3 O19 MO6 56.087 20.000 3 -K3G var_67 O37 MO3 O20 MO4 0.599 20.000 3 -K3G var_68 O37 MO3 O24 MO9 -54.587 20.000 3 -K3G var_69 O37 MO3 O14 MO1 -3.251 20.000 3 -K3G var_70 O37 MO3 O3 HO3 180.000 20.000 3 -K3G var_71 P1 O37 MO1 O1 -147.085 20.000 3 -K3G var_72 O37 MO1 O13 MO2 -48.260 20.000 3 -K3G var_73 O37 MO1 O14 MO3 3.204 20.000 3 -K3G var_74 O37 MO1 O15 MO4 -2.234 20.000 3 -K3G var_75 O37 MO1 O16 MO5 59.217 20.000 3 -K3G var_76 O37 MO1 O1 HO1 180.000 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -K3G chir_01 O37 MO1 MO3 MO4 positiv . . . . . -K3G chir_02 O38 MO2 MO6 MO8 negativ . . . . . -K3G chir_03 O39 MO5 MO7 MO11 positiv . . . . . -K3G chir_04 O40 MO9 MO10 MO12 negativ . . . . . -K3G chir_05 MO1 O37 O1 O15 cross5 O14 . O13 O16 . -K3G chir_06 MO2 O2 O38 O13 cross5 O17 . O23 O18 . -K3G chir_07 MO3 O37 O3 O14 cross5 O20 . O24 O19 . -K3G chir_08 MO4 O4 O37 O20 cross5 O25 O21 . O15 . -K3G chir_09 MO6 O6 O38 O28 cross5 O29 O19 . O18 . -K3G chir_10 MO7 O7 O39 O21 cross5 O31 . O32 O22 . -K3G chir_11 MO8 O38 O8 O23 cross5 O28 . O33 O27 . -K3G chir_12 MO9 O9 O40 O24 cross5 O29 . O34 O30 . -K3G chir_13 MO10 O10 O40 O31 cross5 O25 . O30 O35 . -K3G chir_14 MO11 O11 O39 O36 cross5 O27 . O26 O32 . -K3G chir_15 MO12 O12 O40 O33 cross5 O36 . O35 O34 . +K3G O16 MO1 O15 89.16 11.01 +K3G O16 MO1 O37 89.16 11.01 +K3G O16 MO1 O1 89.16 11.01 +K3G O16 MO1 O13 89.16 11.01 +K3G O16 MO1 O14 159.77 8.62 +K3G O15 MO1 O37 89.16 11.01 +K3G O15 MO1 O1 89.16 11.01 +K3G O15 MO1 O13 159.77 8.62 +K3G O15 MO1 O14 89.16 11.01 +K3G O37 MO1 O1 159.77 8.62 +K3G O37 MO1 O13 89.16 11.01 +K3G O37 MO1 O14 89.16 11.01 +K3G O1 MO1 O13 89.16 11.01 +K3G O1 MO1 O14 89.16 11.01 +K3G O13 MO1 O14 89.16 11.01 +K3G O31 MO10 O10 89.15 11.03 +K3G O31 MO10 O35 89.15 11.03 +K3G O31 MO10 O25 89.15 11.03 +K3G O31 MO10 O30 159.79 8.76 +K3G O31 MO10 O40 89.15 11.03 +K3G O10 MO10 O35 89.15 11.03 +K3G O10 MO10 O25 89.15 11.03 +K3G O10 MO10 O30 89.15 11.03 +K3G O10 MO10 O40 159.72 8.59 +K3G O35 MO10 O25 159.72 8.59 +K3G O35 MO10 O30 89.15 11.03 +K3G O35 MO10 O40 89.15 11.03 +K3G O25 MO10 O30 89.15 11.03 +K3G O25 MO10 O40 89.15 11.03 +K3G O30 MO10 O40 89.15 11.03 +K3G O32 MO11 O11 101.55 2.5 +K3G O32 MO11 O26 87.62 5.08 +K3G O32 MO11 O36 87.62 5.08 +K3G O32 MO11 O27 155.58 3.28 +K3G O11 MO11 O26 101.55 2.5 +K3G O11 MO11 O36 101.55 2.5 +K3G O11 MO11 O27 101.55 2.5 +K3G O26 MO11 O36 155.58 3.28 +K3G O26 MO11 O27 87.62 5.08 +K3G O36 MO11 O27 87.62 5.08 +K3G O36 MO12 O35 87.62 5.08 +K3G O36 MO12 O12 101.55 2.5 +K3G O36 MO12 O33 87.62 5.08 +K3G O36 MO12 O34 155.58 3.28 +K3G O35 MO12 O12 101.55 2.5 +K3G O35 MO12 O33 155.58 3.28 +K3G O35 MO12 O34 87.62 5.08 +K3G O12 MO12 O33 101.55 2.5 +K3G O12 MO12 O34 101.55 2.5 +K3G O33 MO12 O34 87.62 5.08 +K3G O17 MO2 O23 87.62 5.08 +K3G O17 MO2 O13 87.62 5.08 +K3G O17 MO2 O2 101.55 2.5 +K3G O17 MO2 O18 155.58 3.28 +K3G O23 MO2 O13 155.58 3.28 +K3G O23 MO2 O2 101.55 2.5 +K3G O23 MO2 O18 87.62 5.08 +K3G O13 MO2 O2 101.55 2.5 +K3G O13 MO2 O18 87.62 5.08 +K3G O2 MO2 O18 101.55 2.5 +K3G O20 MO3 O14 109.39 4.19 +K3G O20 MO3 O19 109.39 4.19 +K3G O20 MO3 O3 109.39 4.19 +K3G O14 MO3 O19 109.39 4.19 +K3G O14 MO3 O3 109.39 4.19 +K3G O19 MO3 O3 109.39 4.19 +K3G O21 MO4 O4 101.55 2.5 +K3G O21 MO4 O25 87.62 5.08 +K3G O21 MO4 O15 87.62 5.08 +K3G O21 MO4 O20 155.58 3.28 +K3G O4 MO4 O25 101.55 2.5 +K3G O4 MO4 O15 101.55 2.5 +K3G O4 MO4 O20 101.55 2.5 +K3G O25 MO4 O15 155.58 3.28 +K3G O25 MO4 O20 87.62 5.08 +K3G O15 MO4 O20 87.62 5.08 +K3G O22 MO5 O26 89.15 11.01 +K3G O22 MO5 O5 89.15 11.01 +K3G O22 MO5 O39 89.15 11.01 +K3G O22 MO5 O16 89.15 11.01 +K3G O22 MO5 O17 159.72 8.51 +K3G O26 MO5 O5 89.15 11.01 +K3G O26 MO5 O39 89.15 11.01 +K3G O26 MO5 O16 159.78 8.66 +K3G O26 MO5 O17 89.15 11.01 +K3G O5 MO5 O39 159.78 8.66 +K3G O5 MO5 O16 89.15 11.01 +K3G O5 MO5 O17 89.15 11.01 +K3G O39 MO5 O16 89.15 11.01 +K3G O39 MO5 O17 89.15 11.01 +K3G O16 MO5 O17 89.15 11.01 +K3G O7 MO7 O32 101.55 2.5 +K3G O7 MO7 O22 101.55 2.5 +K3G O7 MO7 O31 101.55 2.5 +K3G O7 MO7 O21 101.55 2.5 +K3G O32 MO7 O22 87.62 5.08 +K3G O32 MO7 O31 87.62 5.08 +K3G O32 MO7 O21 155.58 3.28 +K3G O22 MO7 O31 155.58 3.28 +K3G O22 MO7 O21 87.62 5.08 +K3G O31 MO7 O21 87.62 5.08 +K3G O27 MO8 O33 89.15 11.04 +K3G O27 MO8 O38 89.15 11.04 +K3G O27 MO8 O8 89.15 11.04 +K3G O27 MO8 O23 89.15 11.04 +K3G O27 MO8 O28 159.73 8.7 +K3G O33 MO8 O38 89.15 11.04 +K3G O33 MO8 O8 89.15 11.04 +K3G O33 MO8 O23 159.67 8.54 +K3G O33 MO8 O28 89.15 11.04 +K3G O38 MO8 O8 159.67 8.54 +K3G O38 MO8 O23 89.15 11.04 +K3G O38 MO8 O28 89.15 11.04 +K3G O8 MO8 O23 89.15 11.04 +K3G O8 MO8 O28 89.15 11.04 +K3G O23 MO8 O28 89.15 11.04 +K3G O30 MO9 O34 87.62 5.08 +K3G O30 MO9 O24 87.62 5.08 +K3G O30 MO9 O9 101.55 2.5 +K3G O30 MO9 O29 155.58 3.28 +K3G O34 MO9 O24 155.58 3.28 +K3G O34 MO9 O9 101.55 2.5 +K3G O34 MO9 O29 87.62 5.08 +K3G O24 MO9 O9 101.55 2.5 +K3G O24 MO9 O29 87.62 5.08 +K3G O9 MO9 O29 101.55 2.5 diff --git a/k/K7E.cif b/k/K7E.cif new file mode 100644 index 000000000..1787ae939 --- /dev/null +++ b/k/K7E.cif @@ -0,0 +1,81 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +K7E K7E sulfanyl-(tricuprio-$l^{4}-sulfanyl)copper NON-POLYMER 3 2 . + +data_comp_K7E +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +K7E CU2 CU2 CU CU 2.00 24.097 6.817 -7.399 +K7E CU3 CU3 CU CU 2.00 24.224 10.621 -6.699 +K7E CU4 CU4 CU CU 3.00 27.361 8.455 -6.193 +K7E CU1 CU1 CU CU 2.00 24.401 8.107 -3.762 +K7E S1 S1 S S -2 25.028 8.500 -6.014 +K7E S2 S2 S S1 -1 28.645 7.475 -4.500 +K7E H1 H1 H HSH1 0 28.152 6.399 -4.185 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +K7E S1 S +K7E S2 S(H) +K7E H1 H(S) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +K7E CU2 S1 SINGLE n 2.37 0.2 2.37 0.2 +K7E CU3 S1 SINGLE n 2.37 0.2 2.37 0.2 +K7E CU4 S1 SINGLE n 2.34 0.14 2.34 0.14 +K7E S1 CU1 SINGLE n 2.37 0.2 2.37 0.2 +K7E CU4 S2 SINGLE n 2.34 0.14 2.34 0.14 +K7E S2 H1 SINGLE n 1.338 0.0100 1.225 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +K7E CU2 S1 CU3 109.47 5.0 +K7E CU2 S1 CU4 109.47 5.0 +K7E CU2 S1 CU1 109.47 5.0 +K7E CU3 S1 CU4 109.47 5.0 +K7E CU3 S1 CU1 109.47 5.0 +K7E CU4 S1 CU1 109.47 5.0 +K7E CU4 S2 H1 109.47 5.0 +K7E S1 CU4 S2 120.0 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +K7E acedrg 311 'dictionary generator' +K7E 'acedrg_database' 12 'data source' +K7E rdkit 2019.09.1 'Chemoinformatics tool' +K7E servalcat 0.4.95 'optimization tool' +K7E metalCoord 0.1.63 'metal coordination analysis' diff --git a/k/K93.cif b/k/K93.cif new file mode 100644 index 000000000..c6e13948b --- /dev/null +++ b/k/K93.cif @@ -0,0 +1,441 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +K93 K93 . NON-POLYMER 52 29 . + +data_comp_K93 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +K93 LU1 LU1 LU LU 1.00 35.967 14.423 7.474 +K93 C21 C21 C CR16 0 38.089 16.540 4.071 +K93 C10 C10 C CR6 0 36.539 13.616 10.423 +K93 C11 C11 C CR6 0 38.459 14.214 5.452 +K93 C01 C01 C CH2 0 36.198 11.067 8.609 +K93 C03 C03 C CH2 0 37.467 11.448 7.844 +K93 C04 C04 C CH2 0 33.807 11.849 8.414 +K93 C05 C05 C CH2 0 33.461 12.157 6.960 +K93 C07 C07 C CH2 0 35.254 12.059 5.136 +K93 C08 C08 C CH2 0 36.672 11.601 5.444 +K93 C13 C13 C CR16 0 37.382 13.380 11.498 +K93 C14 C14 C CR16 0 38.502 14.174 11.661 +K93 C15 C15 C CR16 0 38.757 15.180 10.750 +K93 C16 C16 C CR6 0 37.870 15.358 9.697 +K93 C18 C18 C C 0 38.076 16.439 8.654 +K93 C19 C19 C CR16 0 39.479 14.690 4.644 +K93 C20 C20 C CR16 0 39.286 15.864 3.941 +K93 C22 C22 C CR6 0 37.111 16.003 4.900 +K93 C24 C24 C C 0 35.773 16.687 5.102 +K93 C29 C29 C CH2 0 38.613 12.946 6.253 +K93 C30 C30 C CH2 0 35.297 12.792 10.183 +K93 N02 N02 N N30 1 35.209 12.171 8.836 +K93 N06 N06 N N31 0 34.255 11.377 5.987 +K93 N09 N09 N N30 1 37.334 12.278 6.607 +K93 N17 N17 N NRD6 1 36.789 14.581 9.527 +K93 N23 N23 N NRD6 1 37.301 14.874 5.600 +K93 O25 O25 O O 0 34.951 16.090 5.835 +K93 O26 O26 O OC -1 35.555 17.791 4.545 +K93 O27 O27 O O 0 39.096 17.168 8.708 +K93 O28 O28 O OC -1 37.170 16.545 7.799 +K93 H1 H1 H H 0 37.939 17.333 3.604 +K93 H2 H2 H H 0 35.764 10.340 8.113 +K93 H3 H3 H H 0 36.469 10.693 9.476 +K93 H4 H4 H H 0 38.045 11.922 8.481 +K93 H5 H5 H H 0 37.933 10.617 7.607 +K93 H6 H6 H H 0 33.631 10.897 8.576 +K93 H7 H7 H H 0 33.176 12.348 8.974 +K93 H8 H8 H H 0 32.514 11.952 6.817 +K93 H9 H9 H H 0 33.572 13.115 6.800 +K93 H10 H10 H H 0 35.195 13.028 5.240 +K93 H11 H11 H H 0 35.055 11.856 4.199 +K93 H12 H12 H H 0 37.211 11.741 4.636 +K93 H13 H13 H H 0 36.651 10.633 5.604 +K93 H14 H14 H H 0 37.193 12.698 12.103 +K93 H15 H15 H H 0 39.088 14.030 12.390 +K93 H16 H16 H H 0 39.507 15.725 10.843 +K93 H17 H17 H H 0 40.279 14.220 4.570 +K93 H18 H18 H H 0 39.967 16.202 3.378 +K93 H19 H19 H H 0 39.129 13.170 7.071 +K93 H20 H20 H H 0 39.190 12.312 5.749 +K93 H21 H21 H H 0 34.514 13.383 10.337 +K93 H22 H22 H H 0 35.231 12.086 10.880 +K93 H24 H24 H H 0 33.660 10.932 5.425 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +K93 C21 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +K93 C10 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|H<1>,2|C<3>} +K93 C11 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|H<1>,2|C<3>} +K93 C01 C(CHHN)(NCC)(H)2 +K93 C03 C(CHHN)(NCC)(H)2 +K93 C04 C(CHHN)(NCC)(H)2 +K93 C05 C(CHHN)(NCH)(H)2 +K93 C07 C(CHHN)(NCH)(H)2 +K93 C08 C(CHHN)(NCC)(H)2 +K93 C13 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +K93 C14 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<2>} +K93 C15 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +K93 C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|C<3>,1|C<4>,1|H<1>} +K93 C18 C(C[6a]C[6a]N[6a])(O)2 +K93 C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +K93 C20 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<2>} +K93 C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|C<3>,1|C<4>,1|H<1>} +K93 C24 C(C[6a]C[6a]N[6a])(O)2 +K93 C29 C(C[6a]C[6a]N[6a])(NCC)(H)2 +K93 C30 C(C[6a]C[6a]N[6a])(NCC)(H)2 +K93 N02 N(CC[6a]HH)(CCHH)2 +K93 N06 N(CCHH)2(H) +K93 N09 N(CC[6a]HH)(CCHH)2 +K93 N17 N[6a](C[6a]C[6a]C)2{1|C<3>,2|H<1>} +K93 N23 N[6a](C[6a]C[6a]C)2{1|C<3>,2|H<1>} +K93 O25 O(CC[6a]O) +K93 O26 O(CC[6a]O) +K93 O27 O(CC[6a]O) +K93 O28 O(CC[6a]O) +K93 H1 H(C[6a]C[6a]2) +K93 H2 H(CCHN) +K93 H3 H(CCHN) +K93 H4 H(CCHN) +K93 H5 H(CCHN) +K93 H6 H(CCHN) +K93 H7 H(CCHN) +K93 H8 H(CCHN) +K93 H9 H(CCHN) +K93 H10 H(CCHN) +K93 H11 H(CCHN) +K93 H12 H(CCHN) +K93 H13 H(CCHN) +K93 H14 H(C[6a]C[6a]2) +K93 H15 H(C[6a]C[6a]2) +K93 H16 H(C[6a]C[6a]2) +K93 H17 H(C[6a]C[6a]2) +K93 H18 H(C[6a]C[6a]2) +K93 H19 H(CC[6a]HN) +K93 H20 H(CC[6a]HN) +K93 H21 H(CC[6a]HN) +K93 H22 H(CC[6a]HN) +K93 H24 H(NCC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +K93 N09 LU1 SINGLE n 2.46 0.2 2.46 0.2 +K93 N02 LU1 SINGLE n 2.46 0.2 2.46 0.2 +K93 N17 LU1 SINGLE n 2.46 0.2 2.46 0.2 +K93 N23 LU1 SINGLE n 2.46 0.2 2.46 0.2 +K93 O25 LU1 SINGLE n 2.41 0.2 2.41 0.2 +K93 O28 LU1 SINGLE n 2.41 0.2 2.41 0.2 +K93 C24 O25 DOUBLE n 1.251 0.0186 1.251 0.0186 +K93 C24 O26 SINGLE n 1.251 0.0186 1.251 0.0186 +K93 C22 C24 SINGLE n 1.513 0.0100 1.513 0.0100 +K93 C18 O27 DOUBLE n 1.251 0.0186 1.251 0.0186 +K93 C18 O28 SINGLE n 1.251 0.0186 1.251 0.0186 +K93 C16 C18 SINGLE n 1.513 0.0100 1.513 0.0100 +K93 C21 C22 DOUBLE y 1.387 0.0100 1.387 0.0100 +K93 C22 N23 SINGLE y 1.343 0.0100 1.343 0.0100 +K93 C21 C20 SINGLE y 1.380 0.0100 1.380 0.0100 +K93 C16 N17 DOUBLE y 1.343 0.0100 1.343 0.0100 +K93 C15 C16 SINGLE y 1.387 0.0100 1.387 0.0100 +K93 C10 N17 SINGLE y 1.342 0.0100 1.342 0.0100 +K93 C14 C15 DOUBLE y 1.380 0.0100 1.380 0.0100 +K93 C11 N23 DOUBLE y 1.342 0.0100 1.342 0.0100 +K93 C10 C30 SINGLE n 1.506 0.0100 1.506 0.0100 +K93 C10 C13 DOUBLE y 1.385 0.0104 1.385 0.0104 +K93 C30 N02 SINGLE n 1.471 0.0100 1.471 0.0100 +K93 C05 N06 SINGLE n 1.470 0.0113 1.470 0.0113 +K93 C07 N06 SINGLE n 1.470 0.0113 1.470 0.0113 +K93 C13 C14 SINGLE y 1.381 0.0125 1.381 0.0125 +K93 C04 C05 SINGLE n 1.513 0.0200 1.513 0.0200 +K93 C04 N02 SINGLE n 1.470 0.0131 1.470 0.0131 +K93 C19 C20 DOUBLE y 1.381 0.0125 1.381 0.0125 +K93 C01 N02 SINGLE n 1.470 0.0131 1.470 0.0131 +K93 C11 C19 SINGLE y 1.385 0.0104 1.385 0.0104 +K93 C11 C29 SINGLE n 1.506 0.0100 1.506 0.0100 +K93 C07 C08 SINGLE n 1.513 0.0200 1.513 0.0200 +K93 C03 N09 SINGLE n 1.470 0.0131 1.470 0.0131 +K93 C29 N09 SINGLE n 1.471 0.0100 1.471 0.0100 +K93 C08 N09 SINGLE n 1.470 0.0131 1.470 0.0131 +K93 C01 C03 SINGLE n 1.515 0.0200 1.515 0.0200 +K93 C21 H1 SINGLE n 1.085 0.0150 0.933 0.0200 +K93 C01 H2 SINGLE n 1.092 0.0100 0.980 0.0176 +K93 C01 H3 SINGLE n 1.092 0.0100 0.980 0.0176 +K93 C03 H4 SINGLE n 1.092 0.0100 0.980 0.0176 +K93 C03 H5 SINGLE n 1.092 0.0100 0.980 0.0176 +K93 C04 H6 SINGLE n 1.092 0.0100 0.980 0.0176 +K93 C04 H7 SINGLE n 1.092 0.0100 0.980 0.0176 +K93 C05 H8 SINGLE n 1.092 0.0100 0.979 0.0178 +K93 C05 H9 SINGLE n 1.092 0.0100 0.979 0.0178 +K93 C07 H10 SINGLE n 1.092 0.0100 0.979 0.0178 +K93 C07 H11 SINGLE n 1.092 0.0100 0.979 0.0178 +K93 C08 H12 SINGLE n 1.092 0.0100 0.980 0.0176 +K93 C08 H13 SINGLE n 1.092 0.0100 0.980 0.0176 +K93 C13 H14 SINGLE n 1.085 0.0150 0.931 0.0200 +K93 C14 H15 SINGLE n 1.085 0.0150 0.946 0.0200 +K93 C15 H16 SINGLE n 1.085 0.0150 0.933 0.0200 +K93 C19 H17 SINGLE n 1.085 0.0150 0.931 0.0200 +K93 C20 H18 SINGLE n 1.085 0.0150 0.946 0.0200 +K93 C29 H19 SINGLE n 1.092 0.0100 0.991 0.0200 +K93 C29 H20 SINGLE n 1.092 0.0100 0.991 0.0200 +K93 C30 H21 SINGLE n 1.092 0.0100 0.991 0.0200 +K93 C30 H22 SINGLE n 1.092 0.0100 0.991 0.0200 +K93 N06 H24 SINGLE n 1.018 0.0520 0.927 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +K93 LU1 N09 C03 109.47 5.0 +K93 LU1 N09 C29 109.47 5.0 +K93 LU1 N09 C08 109.47 5.0 +K93 LU1 N02 C30 109.47 5.0 +K93 LU1 N02 C04 109.47 5.0 +K93 LU1 N02 C01 109.47 5.0 +K93 LU1 N17 C16 120.5210 5.0 +K93 LU1 N17 C10 120.5210 5.0 +K93 LU1 N23 C22 120.5210 5.0 +K93 LU1 N23 C11 120.5210 5.0 +K93 LU1 O25 C24 109.47 5.0 +K93 LU1 O28 C18 109.47 5.0 +K93 C22 C21 C20 118.310 1.50 +K93 C22 C21 H1 120.832 1.50 +K93 C20 C21 H1 120.858 1.50 +K93 N17 C10 C30 116.219 1.63 +K93 N17 C10 C13 122.245 1.50 +K93 C30 C10 C13 121.536 1.76 +K93 N23 C11 C19 122.245 1.50 +K93 N23 C11 C29 116.219 1.63 +K93 C19 C11 C29 121.536 1.76 +K93 N02 C01 C03 113.357 3.00 +K93 N02 C01 H2 109.020 1.50 +K93 N02 C01 H3 109.020 1.50 +K93 C03 C01 H2 108.959 1.50 +K93 C03 C01 H3 108.959 1.50 +K93 H2 C01 H3 107.919 1.50 +K93 N09 C03 C01 113.357 3.00 +K93 N09 C03 H4 109.020 1.50 +K93 N09 C03 H5 109.020 1.50 +K93 C01 C03 H4 108.959 1.50 +K93 C01 C03 H5 108.959 1.50 +K93 H4 C03 H5 107.919 1.50 +K93 C05 C04 N02 112.815 2.45 +K93 C05 C04 H6 108.988 1.50 +K93 C05 C04 H7 108.988 1.50 +K93 N02 C04 H6 109.020 1.50 +K93 N02 C04 H7 109.020 1.50 +K93 H6 C04 H7 107.919 1.50 +K93 N06 C05 C04 112.179 3.00 +K93 N06 C05 H8 109.389 1.62 +K93 N06 C05 H9 109.389 1.62 +K93 C04 C05 H8 109.465 1.50 +K93 C04 C05 H9 109.465 1.50 +K93 H8 C05 H9 107.969 1.50 +K93 N06 C07 C08 112.179 3.00 +K93 N06 C07 H10 109.389 1.62 +K93 N06 C07 H11 109.389 1.62 +K93 C08 C07 H10 109.465 1.50 +K93 C08 C07 H11 109.465 1.50 +K93 H10 C07 H11 107.969 1.50 +K93 C07 C08 N09 112.815 2.45 +K93 C07 C08 H12 108.988 1.50 +K93 C07 C08 H13 108.988 1.50 +K93 N09 C08 H12 109.020 1.50 +K93 N09 C08 H13 109.020 1.50 +K93 H12 C08 H13 107.919 1.50 +K93 C10 C13 C14 118.790 1.50 +K93 C10 C13 H14 120.473 1.50 +K93 C14 C13 H14 120.736 1.50 +K93 C15 C14 C13 118.870 1.50 +K93 C15 C14 H15 120.565 1.50 +K93 C13 C14 H15 120.565 1.50 +K93 C16 C15 C14 118.310 1.50 +K93 C16 C15 H16 120.832 1.50 +K93 C14 C15 H16 120.858 1.50 +K93 C18 C16 N17 116.890 3.00 +K93 C18 C16 C15 120.283 1.50 +K93 N17 C16 C15 122.827 1.50 +K93 O27 C18 O28 125.921 2.17 +K93 O27 C18 C16 117.039 2.54 +K93 O28 C18 C16 117.039 2.54 +K93 C20 C19 C11 118.790 1.50 +K93 C20 C19 H17 120.736 1.50 +K93 C11 C19 H17 120.473 1.50 +K93 C21 C20 C19 118.870 1.50 +K93 C21 C20 H18 120.565 1.50 +K93 C19 C20 H18 120.565 1.50 +K93 C24 C22 C21 120.283 1.50 +K93 C24 C22 N23 116.890 3.00 +K93 C21 C22 N23 122.827 1.50 +K93 O25 C24 O26 125.921 2.17 +K93 O25 C24 C22 117.039 2.54 +K93 O26 C24 C22 117.039 2.54 +K93 C11 C29 N09 113.087 1.88 +K93 C11 C29 H19 108.979 1.50 +K93 C11 C29 H20 108.979 1.50 +K93 N09 C29 H19 109.100 2.14 +K93 N09 C29 H20 109.100 2.14 +K93 H19 C29 H20 107.825 3.00 +K93 C10 C30 N02 113.087 1.88 +K93 C10 C30 H21 108.979 1.50 +K93 C10 C30 H22 108.979 1.50 +K93 N02 C30 H21 109.100 2.14 +K93 N02 C30 H22 109.100 2.14 +K93 H21 C30 H22 107.825 3.00 +K93 C30 N02 C04 111.304 2.99 +K93 C30 N02 C01 111.304 2.99 +K93 C04 N02 C01 111.685 3.00 +K93 C05 N06 C07 113.957 2.11 +K93 C05 N06 H24 108.825 3.00 +K93 C07 N06 H24 108.825 3.00 +K93 C03 N09 C29 111.304 2.99 +K93 C03 N09 C08 111.685 3.00 +K93 C29 N09 C08 111.304 2.99 +K93 C16 N17 C10 118.958 1.50 +K93 C22 N23 C11 118.958 1.50 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +K93 const_0 C19 C20 C21 C22 0.000 0.0 1 +K93 const_1 C20 C21 C22 C24 180.000 0.0 1 +K93 const_2 C13 C14 C15 C16 0.000 0.0 1 +K93 const_3 C14 C15 C16 C18 180.000 0.0 1 +K93 sp2_sp2_1 N17 C16 C18 O27 0.000 5.0 2 +K93 const_4 C18 C16 N17 C10 180.000 0.0 1 +K93 const_5 C11 C19 C20 C21 0.000 0.0 1 +K93 sp2_sp2_2 C21 C22 C24 O25 180.000 5.0 2 +K93 const_6 C24 C22 N23 C11 180.000 0.0 1 +K93 sp3_sp3_1 C11 C29 N09 C03 -60.000 10.0 3 +K93 sp3_sp3_2 C10 C30 N02 C04 180.000 10.0 3 +K93 sp2_sp3_1 N17 C10 C30 N02 -90.000 20.0 6 +K93 const_7 C30 C10 N17 C16 180.000 0.0 1 +K93 const_8 C30 C10 C13 C14 180.000 0.0 1 +K93 const_9 C29 C11 C19 C20 180.000 0.0 1 +K93 sp2_sp3_2 N23 C11 C29 N09 -90.000 20.0 6 +K93 const_10 C29 C11 N23 C22 180.000 0.0 1 +K93 sp3_sp3_3 C03 C01 N02 C30 180.000 10.0 3 +K93 sp3_sp3_4 N02 C01 C03 N09 180.000 10.0 3 +K93 sp3_sp3_5 C01 C03 N09 C29 180.000 10.0 3 +K93 sp3_sp3_6 C05 C04 N02 C30 -60.000 10.0 3 +K93 sp3_sp3_7 N02 C04 C05 N06 180.000 10.0 3 +K93 sp3_sp3_8 C04 C05 N06 C07 180.000 10.0 3 +K93 sp3_sp3_9 C08 C07 N06 C05 -60.000 10.0 3 +K93 sp3_sp3_10 N06 C07 C08 N09 180.000 10.0 3 +K93 sp3_sp3_11 C07 C08 N09 C03 180.000 10.0 3 +K93 const_11 C10 C13 C14 C15 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +K93 chir_1 N02 C30 C01 C04 both +K93 chir_2 N06 C07 C05 H24 both +K93 chir_3 N09 C29 C03 C08 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +K93 plan-5 LU1 0.060 +K93 plan-5 N17 0.060 +K93 plan-5 C16 0.060 +K93 plan-5 C10 0.060 +K93 plan-6 LU1 0.060 +K93 plan-6 N23 0.060 +K93 plan-6 C22 0.060 +K93 plan-6 C11 0.060 +K93 plan-1 C11 0.020 +K93 plan-1 C19 0.020 +K93 plan-1 C20 0.020 +K93 plan-1 C21 0.020 +K93 plan-1 C22 0.020 +K93 plan-1 C24 0.020 +K93 plan-1 C29 0.020 +K93 plan-1 H1 0.020 +K93 plan-1 H17 0.020 +K93 plan-1 H18 0.020 +K93 plan-1 N23 0.020 +K93 plan-2 C10 0.020 +K93 plan-2 C13 0.020 +K93 plan-2 C14 0.020 +K93 plan-2 C15 0.020 +K93 plan-2 C16 0.020 +K93 plan-2 C18 0.020 +K93 plan-2 C30 0.020 +K93 plan-2 H14 0.020 +K93 plan-2 H15 0.020 +K93 plan-2 H16 0.020 +K93 plan-2 N17 0.020 +K93 plan-3 C16 0.020 +K93 plan-3 C18 0.020 +K93 plan-3 O27 0.020 +K93 plan-3 O28 0.020 +K93 plan-4 C22 0.020 +K93 plan-4 C24 0.020 +K93 plan-4 O25 0.020 +K93 plan-4 O26 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +K93 ring-1 C21 YES +K93 ring-1 C11 YES +K93 ring-1 C19 YES +K93 ring-1 C20 YES +K93 ring-1 C22 YES +K93 ring-1 N23 YES +K93 ring-2 C10 YES +K93 ring-2 C13 YES +K93 ring-2 C14 YES +K93 ring-2 C15 YES +K93 ring-2 C16 YES +K93 ring-2 N17 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +K93 acedrg 311 'dictionary generator' +K93 'acedrg_database' 12 'data source' +K93 rdkit 2019.09.1 'Chemoinformatics tool' +K93 servalcat 0.4.93 'optimization tool' +K93 metalCoord 0.1.63 'metal coordination analysis' diff --git a/k/KBW.cif b/k/KBW.cif new file mode 100644 index 000000000..289614614 --- /dev/null +++ b/k/KBW.cif @@ -0,0 +1,237 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +KBW KBW Re4(mu3-OH)4(CO)12 NON-POLYMER 28 28 . + +data_comp_KBW +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +KBW RE1 RE1 RE RE 12.00 103.798 64.217 61.864 +KBW RE3 RE3 RE RE 12.00 100.648 63.188 62.330 +KBW RE4 RE4 RE RE 12.00 101.298 65.660 60.170 +KBW RE2 RE2 RE RE 12.00 101.613 66.187 63.460 +KBW O1 O1 O O -2 102.019 63.719 60.759 +KBW C1 C1 C C -2 99.253 62.523 61.241 +KBW O3 O3 O O -2 102.788 66.106 61.658 +KBW O2 O2 O O 0 106.138 65.181 63.672 +KBW C10 C10 C C -2 100.680 67.424 59.887 +KBW C11 C11 C C -2 102.386 65.886 58.641 +KBW C12 C12 C C -2 99.927 65.083 59.005 +KBW C2 C2 C C -2 101.007 67.969 63.293 +KBW C3 C3 C C -2 102.958 66.842 64.615 +KBW C4 C4 C C -2 100.499 66.039 64.979 +KBW C5 C5 C C -2 104.974 64.392 60.395 +KBW C6 C6 C C -2 99.499 62.934 63.810 +KBW C7 C7 C C -2 105.220 64.803 62.963 +KBW C8 C8 C C -2 101.204 61.397 62.564 +KBW C9 C9 C C -2 104.466 62.462 62.081 +KBW O10 O10 O O 0 98.758 62.771 64.765 +KBW O11 O11 O O 0 101.564 60.241 62.714 +KBW O12 O12 O O 0 104.897 61.329 62.221 +KBW O13 O13 O O 0 100.282 68.562 59.704 +KBW O14 O14 O O 0 103.088 66.032 57.654 +KBW O15 O15 O O 0 99.041 64.710 58.253 +KBW O16 O16 O O -2 100.280 65.287 62.029 +KBW O4 O4 O O 0 98.353 62.094 60.538 +KBW O5 O5 O O -2 102.270 64.138 63.378 +KBW O6 O6 O O 0 99.779 65.944 65.960 +KBW O7 O7 O O 0 103.826 67.265 65.361 +KBW O8 O8 O O 0 100.615 69.119 63.185 +KBW O9 O9 O O 0 105.733 64.505 59.446 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KBW O1 O +KBW C1 C(O) +KBW O3 O +KBW O2 O(C) +KBW C10 C(O) +KBW C11 C(O) +KBW C12 C(O) +KBW C2 C(O) +KBW C3 C(O) +KBW C4 C(O) +KBW C5 C(O) +KBW C6 C(O) +KBW C7 C(O) +KBW C8 C(O) +KBW C9 C(O) +KBW O10 O(C) +KBW O11 O(C) +KBW O12 O(C) +KBW O13 O(C) +KBW O14 O(C) +KBW O15 O(C) +KBW O16 O +KBW O4 O(C) +KBW O5 O +KBW O6 O(C) +KBW O7 O(C) +KBW O8 O(C) +KBW O9 O(C) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +KBW O1 RE1 SINGLE n 2.15 0.03 2.15 0.03 +KBW O1 RE3 SINGLE n 2.15 0.03 2.15 0.03 +KBW O1 RE4 SINGLE n 2.15 0.03 2.15 0.03 +KBW C1 RE3 SINGLE n 1.89 0.02 1.89 0.02 +KBW O3 RE1 SINGLE n 2.15 0.03 2.15 0.03 +KBW O3 RE2 SINGLE n 2.15 0.03 2.15 0.03 +KBW O3 RE4 SINGLE n 2.15 0.03 2.15 0.03 +KBW C10 RE4 SINGLE n 1.89 0.02 1.89 0.02 +KBW C11 RE4 SINGLE n 1.89 0.02 1.89 0.02 +KBW C12 RE4 SINGLE n 1.89 0.02 1.89 0.02 +KBW C2 RE2 SINGLE n 1.89 0.02 1.89 0.02 +KBW C3 RE2 SINGLE n 1.89 0.02 1.89 0.02 +KBW C4 RE2 SINGLE n 1.89 0.02 1.89 0.02 +KBW C5 RE1 SINGLE n 1.89 0.02 1.89 0.02 +KBW C6 RE3 SINGLE n 1.89 0.02 1.89 0.02 +KBW C7 RE1 SINGLE n 1.89 0.02 1.89 0.02 +KBW C8 RE3 SINGLE n 1.89 0.02 1.89 0.02 +KBW C9 RE1 SINGLE n 1.89 0.02 1.89 0.02 +KBW O16 RE2 SINGLE n 2.15 0.03 2.15 0.03 +KBW O16 RE3 SINGLE n 2.15 0.03 2.15 0.03 +KBW O16 RE4 SINGLE n 2.15 0.03 2.15 0.03 +KBW O5 RE1 SINGLE n 2.15 0.03 2.15 0.03 +KBW O5 RE2 SINGLE n 2.15 0.03 2.15 0.03 +KBW O5 RE3 SINGLE n 2.15 0.03 2.15 0.03 +KBW C1 O4 DOUBLE n 1.220 0.0200 1.220 0.0200 +KBW O2 C7 DOUBLE n 1.220 0.0200 1.220 0.0200 +KBW C10 O13 DOUBLE n 1.220 0.0200 1.220 0.0200 +KBW C11 O14 DOUBLE n 1.220 0.0200 1.220 0.0200 +KBW C12 O15 DOUBLE n 1.220 0.0200 1.220 0.0200 +KBW C2 O8 DOUBLE n 1.220 0.0200 1.220 0.0200 +KBW C3 O7 DOUBLE n 1.220 0.0200 1.220 0.0200 +KBW C4 O6 DOUBLE n 1.220 0.0200 1.220 0.0200 +KBW C5 O9 DOUBLE n 1.220 0.0200 1.220 0.0200 +KBW C6 O10 DOUBLE n 1.220 0.0200 1.220 0.0200 +KBW C8 O11 DOUBLE n 1.220 0.0200 1.220 0.0200 +KBW C9 O12 DOUBLE n 1.220 0.0200 1.220 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +KBW RE1 O1 RE3 109.47 5.0 +KBW RE1 O1 RE4 109.47 5.0 +KBW RE1 O3 RE2 109.47 5.0 +KBW RE1 O3 RE4 109.47 5.0 +KBW RE1 C5 O9 180.00 5.0 +KBW RE1 C7 O2 180.00 5.0 +KBW RE1 C9 O12 180.00 5.0 +KBW RE1 O5 RE2 109.47 5.0 +KBW RE1 O5 RE3 109.47 5.0 +KBW RE3 O1 RE4 109.47 5.0 +KBW RE3 C1 O4 180.00 5.0 +KBW RE3 C6 O10 180.00 5.0 +KBW RE3 C8 O11 180.00 5.0 +KBW RE3 O16 RE2 109.47 5.0 +KBW RE3 O16 RE4 109.47 5.0 +KBW RE3 O5 RE2 109.47 5.0 +KBW RE4 O3 RE2 109.47 5.0 +KBW RE4 C10 O13 180.00 5.0 +KBW RE4 C11 O14 180.00 5.0 +KBW RE4 C12 O15 180.00 5.0 +KBW RE4 O16 RE2 109.47 5.0 +KBW RE2 C2 O8 180.00 5.0 +KBW RE2 C3 O7 180.00 5.0 +KBW RE2 C4 O6 180.00 5.0 +KBW O1 RE1 C9 97.11 2.57 +KBW O1 RE1 O3 78.02 3.69 +KBW O1 RE1 C5 97.11 2.57 +KBW O1 RE1 C7 173.18 2.65 +KBW O1 RE1 O5 78.02 3.69 +KBW C9 RE1 O3 173.18 2.65 +KBW C9 RE1 C5 87.47 1.55 +KBW C9 RE1 C7 87.47 1.55 +KBW C9 RE1 O5 97.11 2.57 +KBW O3 RE1 C5 97.11 2.57 +KBW O3 RE1 C7 97.11 2.57 +KBW O3 RE1 O5 78.02 3.69 +KBW C5 RE1 C7 87.47 1.55 +KBW C5 RE1 O5 173.18 2.65 +KBW C7 RE1 O5 97.11 2.57 +KBW O16 RE2 O3 78.02 3.69 +KBW O16 RE2 C2 97.11 2.57 +KBW O16 RE2 C4 97.11 2.57 +KBW O16 RE2 C3 173.18 2.65 +KBW O16 RE2 O5 78.02 3.69 +KBW O3 RE2 C2 97.11 2.57 +KBW O3 RE2 C4 173.18 2.65 +KBW O3 RE2 C3 97.11 2.57 +KBW O3 RE2 O5 78.02 3.69 +KBW C2 RE2 C4 87.47 1.55 +KBW C2 RE2 C3 87.47 1.55 +KBW C2 RE2 O5 173.18 2.65 +KBW C4 RE2 C3 87.47 1.55 +KBW C4 RE2 O5 97.11 2.57 +KBW C3 RE2 O5 97.11 2.57 +KBW C1 RE3 O1 97.11 2.57 +KBW C1 RE3 O16 97.11 2.57 +KBW C1 RE3 C6 87.47 1.55 +KBW C1 RE3 C8 87.47 1.55 +KBW C1 RE3 O5 173.18 2.65 +KBW O1 RE3 O16 78.02 3.69 +KBW O1 RE3 C6 173.18 2.65 +KBW O1 RE3 C8 97.11 2.57 +KBW O1 RE3 O5 78.02 3.69 +KBW O16 RE3 C6 97.11 2.57 +KBW O16 RE3 C8 173.18 2.65 +KBW O16 RE3 O5 78.02 3.69 +KBW C6 RE3 C8 87.47 1.55 +KBW C6 RE3 O5 97.11 2.57 +KBW C8 RE3 O5 97.11 2.57 +KBW O1 RE4 C10 173.18 2.65 +KBW O1 RE4 C12 97.11 2.57 +KBW O1 RE4 O16 78.02 3.69 +KBW O1 RE4 O3 78.02 3.69 +KBW O1 RE4 C11 97.11 2.57 +KBW C10 RE4 C12 87.47 1.55 +KBW C10 RE4 O16 97.11 2.57 +KBW C10 RE4 O3 97.11 2.57 +KBW C10 RE4 C11 87.47 1.55 +KBW C12 RE4 O16 97.11 2.57 +KBW C12 RE4 O3 173.18 2.65 +KBW C12 RE4 C11 87.47 1.55 +KBW O16 RE4 O3 78.02 3.69 +KBW O16 RE4 C11 173.18 2.65 +KBW O3 RE4 C11 97.11 2.57 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KBW acedrg 311 'dictionary generator' +KBW 'acedrg_database' 12 'data source' +KBW rdkit 2019.09.1 'Chemoinformatics tool' +KBW servalcat 0.4.93 'optimization tool' +KBW metalCoord 0.1.63 'metal coordination analysis' diff --git a/k/KC1.cif b/k/KC1.cif new file mode 100644 index 000000000..dacac669d --- /dev/null +++ b/k/KC1.cif @@ -0,0 +1,638 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +KC1 KC1 "Chlorophyll c1" NON-POLYMER 74 44 . + +data_comp_KC1 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +KC1 MG MG MG MG 2.00 -18.953 -1.789 30.177 +KC1 NB NB N NRD5 -1 -20.411 -0.480 29.453 +KC1 ND ND N NRD5 -1 -17.717 -2.908 31.385 +KC1 C1A C1A C CR5 0 -16.107 -0.287 30.475 +KC1 C1B C1B C CR5 0 -20.158 0.726 28.897 +KC1 C1C C1C C CR5 0 -21.796 -3.068 30.418 +KC1 C1D C1D C CR5 0 -17.889 -4.158 31.973 +KC1 C2A C2A C CR5 0 -15.454 0.859 30.026 +KC1 C2B C2B C CR5 0 -21.337 1.237 28.355 +KC1 C2C C2C C CR5 0 -22.459 -4.211 30.807 +KC1 C2D C2D C CR5 0 -16.685 -4.563 32.585 +KC1 C3A C3A C CR5 0 -16.427 1.603 29.303 +KC1 C3B C3B C CR5 0 -22.370 0.293 28.574 +KC1 C3C C3C C CR5 0 -21.550 -5.025 31.426 +KC1 C3D C3D C CR55 0 -15.781 -3.513 32.345 +KC1 C4A C4A C CR5 0 -17.635 0.922 29.419 +KC1 C4B C4B C CR5 0 -21.765 -0.751 29.275 +KC1 C4C C4C C CR5 0 -20.335 -4.368 31.410 +KC1 C4D C4D C CR55 0 -16.474 -2.548 31.611 +KC1 CAA CAA C C1 0 -14.031 1.128 30.133 +KC1 CAB CAB C C1 0 -23.784 0.514 28.146 +KC1 CAC CAC C CH2 0 -21.816 -6.386 32.020 +KC1 CAD CAD C CR5 0 -14.405 -3.060 32.555 +KC1 CBA CBA C C1 0 -13.374 2.273 30.246 +KC1 CBB CBB C C2 0 -24.847 -0.254 28.075 +KC1 CBC CBC C CH3 0 -21.552 -7.520 31.038 +KC1 CBD CBD C CH1 0 -14.316 -1.642 31.983 +KC1 CED CED C CH3 0 -12.466 0.853 34.066 +KC1 CGA CGA C C 0 -11.912 2.486 30.267 +KC1 CGD CGD C C 0 -14.071 -0.673 33.133 +KC1 CHA CHA C CR5 0 -15.635 -1.413 31.288 +KC1 CHB CHB C C1 0 -18.882 1.323 28.897 +KC1 CHC CHC C C1 0 -22.342 -1.952 29.757 +KC1 CHD CHD C C1 0 -19.110 -4.828 31.931 +KC1 CMA CMA C CH3 0 -16.207 2.904 28.576 +KC1 CMB CMB C CH3 0 -21.516 2.547 27.632 +KC1 CMC CMC C CH3 0 -23.920 -4.522 30.598 +KC1 CMD CMD C CH3 0 -16.369 -5.811 33.344 +KC1 NA NA N NRD5 1 -17.450 -0.218 30.127 +KC1 NC NC N NRD5 1 -20.488 -3.162 30.782 +KC1 O1A O1A O O 0 -11.402 3.594 30.374 +KC1 O1D O1D O O 0 -14.870 -0.470 34.009 +KC1 O2A O2A O OH1 0 -11.198 1.389 30.162 +KC1 O2D O2D O O 0 -12.861 -0.093 33.038 +KC1 OBD OBD O O 0 -13.459 -3.621 33.089 +KC1 H1 H1 H H 0 -13.485 0.375 30.050 +KC1 H2 H2 H H 0 -23.994 1.397 27.885 +KC1 H3 H3 H H 0 -22.750 -6.439 32.325 +KC1 H4 H4 H H 0 -21.244 -6.513 32.812 +KC1 H5 H5 H H 0 -13.865 3.059 30.360 +KC1 H6 H6 H H 0 -25.673 0.115 27.808 +KC1 H7 H7 H H 0 -24.784 -1.175 28.259 +KC1 H8 H8 H H 0 -21.736 -8.374 31.470 +KC1 H9 H9 H H 0 -20.620 -7.495 30.753 +KC1 H10 H10 H H 0 -22.132 -7.419 30.261 +KC1 H11 H11 H H 0 -13.584 -1.567 31.327 +KC1 H12 H12 H H 0 -13.095 1.593 34.082 +KC1 H13 H13 H H 0 -11.576 1.189 33.870 +KC1 H14 H14 H H 0 -12.463 0.409 34.929 +KC1 H15 H15 H H 0 -18.866 2.173 28.483 +KC1 H16 H16 H H 0 -23.278 -1.985 29.643 +KC1 H17 H17 H H 0 -19.097 -5.706 32.287 +KC1 H18 H18 H H 0 -16.828 2.983 27.835 +KC1 H19 H19 H H 0 -15.304 2.937 28.223 +KC1 H20 H20 H H 0 -16.340 3.646 29.188 +KC1 H21 H21 H H 0 -22.102 2.424 26.868 +KC1 H22 H22 H H 0 -20.661 2.876 27.315 +KC1 H23 H23 H H 0 -21.907 3.199 28.235 +KC1 H24 H24 H H 0 -24.048 -5.480 30.508 +KC1 H25 H25 H H 0 -24.239 -4.092 29.790 +KC1 H26 H26 H H 0 -24.433 -4.200 31.357 +KC1 H27 H27 H H 0 -15.418 -6.000 33.277 +KC1 H28 H28 H H 0 -16.873 -6.554 32.971 +KC1 H29 H29 H H 0 -16.611 -5.693 34.278 +KC1 H30 H30 H H 0 -10.329 1.547 30.178 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KC1 NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +KC1 ND N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +KC1 C1A C[5a](C[5]C[5,5a]C[5])(C[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,4|C<3>} +KC1 C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +KC1 C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +KC1 C1D C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5a]H){2|C<3>} +KC1 C2A C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(CCH){1|C<4>,2|C<3>} +KC1 C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +KC1 C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +KC1 C2D C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} +KC1 C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +KC1 C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +KC1 C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +KC1 C3D C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){1|H<1>,3|C<3>} +KC1 C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +KC1 C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +KC1 C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +KC1 C4D C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[5a]C[5])(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,1|O<1>,3|C<3>} +KC1 CAA C(C[5a]C[5a]2)(CCH)(H) +KC1 CAB C(C[5a]C[5a]2)(CHH)(H) +KC1 CAC C(C[5a]C[5a]2)(CH3)(H)2 +KC1 CAD C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(O){1|C<4>,1|N<2>,2|C<3>} +KC1 CBA C(CC[5a]H)(COO)(H) +KC1 CBB C(CC[5a]H)(H)2 +KC1 CBC C(CC[5a]HH)(H)3 +KC1 CBD C[5](C[5]C[5,5a]C[5a])(C[5]C[5,5a]O)(COO)(H){2|C<3>,2|N<2>} +KC1 CED C(OC)(H)3 +KC1 CGA C(CCH)(OH)(O) +KC1 CGD C(C[5]C[5]2H)(OC)(O) +KC1 CHA C[5](C[5,5a]C[5,5a]N[5a])(C[5a]C[5a]N[5a])(C[5]C[5]CH){1|O<1>,5|C<3>} +KC1 CHB C(C[5a]C[5a]N[5a])2(H) +KC1 CHC C(C[5a]C[5a]N[5a])2(H) +KC1 CHD C(C[5a]C[5a]N[5a])2(H) +KC1 CMA C(C[5a]C[5a]2)(H)3 +KC1 CMB C(C[5a]C[5a]2)(H)3 +KC1 CMC C(C[5a]C[5a]2)(H)3 +KC1 CMD C(C[5a]C[5,5a]C[5a])(H)3 +KC1 NA N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +KC1 NC N[5a](C[5a]C[5a]C)2{2|C<4>} +KC1 O1A O(CCO) +KC1 O1D O(CC[5]O) +KC1 O2A O(CCO)(H) +KC1 O2D O(CC[5]O)(CH3) +KC1 OBD O(C[5]C[5,5a]C[5]) +KC1 H1 H(CC[5a]C) +KC1 H2 H(CC[5a]C) +KC1 H3 H(CC[5a]CH) +KC1 H4 H(CC[5a]CH) +KC1 H5 H(CCC) +KC1 H6 H(CCH) +KC1 H7 H(CCH) +KC1 H8 H(CCHH) +KC1 H9 H(CCHH) +KC1 H10 H(CCHH) +KC1 H11 H(C[5]C[5]2C) +KC1 H12 H(CHHO) +KC1 H13 H(CHHO) +KC1 H14 H(CHHO) +KC1 H15 H(CC[5a]2) +KC1 H16 H(CC[5a]2) +KC1 H17 H(CC[5a]2) +KC1 H18 H(CC[5a]HH) +KC1 H19 H(CC[5a]HH) +KC1 H20 H(CC[5a]HH) +KC1 H21 H(CC[5a]HH) +KC1 H22 H(CC[5a]HH) +KC1 H23 H(CC[5a]HH) +KC1 H24 H(CC[5a]HH) +KC1 H25 H(CC[5a]HH) +KC1 H26 H(CC[5a]HH) +KC1 H27 H(CC[5a]HH) +KC1 H28 H(CC[5a]HH) +KC1 H29 H(CC[5a]HH) +KC1 H30 H(OC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +KC1 NB MG SINGLE n 2.09 0.04 2.09 0.04 +KC1 ND MG SINGLE n 2.09 0.04 2.09 0.04 +KC1 NA MG SINGLE n 2.09 0.04 2.09 0.04 +KC1 NC MG SINGLE n 2.09 0.04 2.09 0.04 +KC1 NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +KC1 NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +KC1 ND C1D SINGLE y 1.388 0.0200 1.388 0.0200 +KC1 ND C4D SINGLE y 1.322 0.0200 1.322 0.0200 +KC1 C1A C2A SINGLE y 1.382 0.0111 1.382 0.0111 +KC1 C1A CHA SINGLE n 1.456 0.0115 1.456 0.0115 +KC1 C1A NA DOUBLE y 1.359 0.0200 1.359 0.0200 +KC1 C1B C2B DOUBLE y 1.379 0.0175 1.379 0.0175 +KC1 C1B CHB SINGLE n 1.393 0.0200 1.393 0.0200 +KC1 C1C C2C SINGLE y 1.361 0.0165 1.361 0.0165 +KC1 C1C CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +KC1 C1C NC SINGLE y 1.350 0.0200 1.350 0.0200 +KC1 C1D C2D SINGLE y 1.403 0.0200 1.403 0.0200 +KC1 C1D CHD DOUBLE n 1.393 0.0200 1.393 0.0200 +KC1 C2A C3A DOUBLE y 1.401 0.0200 1.401 0.0200 +KC1 C2A CAA SINGLE n 1.445 0.0100 1.445 0.0100 +KC1 C2B C3B SINGLE y 1.401 0.0200 1.401 0.0200 +KC1 C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +KC1 C2C C3C DOUBLE y 1.361 0.0149 1.361 0.0149 +KC1 C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +KC1 C2D C3D DOUBLE y 1.421 0.0200 1.421 0.0200 +KC1 C2D CMD SINGLE n 1.493 0.0100 1.493 0.0100 +KC1 C3A C4A SINGLE y 1.379 0.0175 1.379 0.0175 +KC1 C3A CMA SINGLE n 1.500 0.0100 1.500 0.0100 +KC1 C3B C4B DOUBLE y 1.388 0.0111 1.388 0.0111 +KC1 C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +KC1 C3C C4C SINGLE y 1.374 0.0147 1.374 0.0147 +KC1 C3C CAC SINGLE n 1.502 0.0103 1.502 0.0103 +KC1 C3D C4D SINGLE y 1.408 0.0200 1.408 0.0200 +KC1 C3D CAD SINGLE n 1.467 0.0164 1.467 0.0164 +KC1 C4A CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +KC1 C4A NA SINGLE y 1.350 0.0200 1.350 0.0200 +KC1 C4B CHC SINGLE n 1.407 0.0200 1.407 0.0200 +KC1 C4C CHD SINGLE n 1.393 0.0200 1.393 0.0200 +KC1 C4C NC DOUBLE y 1.350 0.0200 1.350 0.0200 +KC1 C4D CHA DOUBLE n 1.462 0.0200 1.462 0.0200 +KC1 CAA CBA DOUBLE n 1.314 0.0138 1.314 0.0138 +KC1 CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +KC1 CAC CBC SINGLE n 1.522 0.0170 1.522 0.0170 +KC1 CAD CBD SINGLE n 1.530 0.0200 1.530 0.0200 +KC1 CAD OBD DOUBLE n 1.223 0.0100 1.223 0.0100 +KC1 CBA CGA SINGLE n 1.473 0.0100 1.473 0.0100 +KC1 CBD CGD SINGLE n 1.519 0.0196 1.519 0.0196 +KC1 CBD CHA SINGLE n 1.493 0.0200 1.493 0.0200 +KC1 CED O2D SINGLE n 1.449 0.0100 1.449 0.0100 +KC1 CGA O1A DOUBLE n 1.222 0.0149 1.222 0.0149 +KC1 CGA O2A SINGLE n 1.305 0.0165 1.305 0.0165 +KC1 CGD O1D DOUBLE n 1.200 0.0109 1.200 0.0109 +KC1 CGD O2D SINGLE n 1.331 0.0167 1.331 0.0167 +KC1 CAA H1 SINGLE n 1.085 0.0150 0.941 0.0200 +KC1 CAB H2 SINGLE n 1.085 0.0150 0.945 0.0100 +KC1 CAC H3 SINGLE n 1.092 0.0100 0.985 0.0107 +KC1 CAC H4 SINGLE n 1.092 0.0100 0.985 0.0107 +KC1 CBA H5 SINGLE n 1.085 0.0150 0.936 0.0200 +KC1 CBB H6 SINGLE n 1.085 0.0150 0.943 0.0100 +KC1 CBB H7 SINGLE n 1.085 0.0150 0.943 0.0100 +KC1 CBC H8 SINGLE n 1.092 0.0100 0.975 0.0134 +KC1 CBC H9 SINGLE n 1.092 0.0100 0.975 0.0134 +KC1 CBC H10 SINGLE n 1.092 0.0100 0.975 0.0134 +KC1 CBD H11 SINGLE n 1.092 0.0100 0.986 0.0145 +KC1 CED H12 SINGLE n 1.092 0.0100 0.971 0.0163 +KC1 CED H13 SINGLE n 1.092 0.0100 0.971 0.0163 +KC1 CED H14 SINGLE n 1.092 0.0100 0.971 0.0163 +KC1 CHB H15 SINGLE n 1.085 0.0150 0.948 0.0107 +KC1 CHC H16 SINGLE n 1.085 0.0150 0.948 0.0107 +KC1 CHD H17 SINGLE n 1.085 0.0150 0.948 0.0107 +KC1 CMA H18 SINGLE n 1.092 0.0100 0.971 0.0135 +KC1 CMA H19 SINGLE n 1.092 0.0100 0.971 0.0135 +KC1 CMA H20 SINGLE n 1.092 0.0100 0.971 0.0135 +KC1 CMB H21 SINGLE n 1.092 0.0100 0.971 0.0135 +KC1 CMB H22 SINGLE n 1.092 0.0100 0.971 0.0135 +KC1 CMB H23 SINGLE n 1.092 0.0100 0.971 0.0135 +KC1 CMC H24 SINGLE n 1.092 0.0100 0.971 0.0135 +KC1 CMC H25 SINGLE n 1.092 0.0100 0.971 0.0135 +KC1 CMC H26 SINGLE n 1.092 0.0100 0.971 0.0135 +KC1 CMD H27 SINGLE n 1.092 0.0100 0.972 0.0113 +KC1 CMD H28 SINGLE n 1.092 0.0100 0.972 0.0113 +KC1 CMD H29 SINGLE n 1.092 0.0100 0.972 0.0113 +KC1 O2A H30 SINGLE n 0.966 0.0059 0.882 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +KC1 MG NB C1B 127.1020 5.0 +KC1 MG NB C4B 127.1020 5.0 +KC1 MG ND C1D 127.2065 5.0 +KC1 MG ND C4D 127.2065 5.0 +KC1 MG NA C1A 126.7320 5.0 +KC1 MG NA C4A 126.7320 5.0 +KC1 MG NC C1C 127.3755 5.0 +KC1 MG NC C4C 127.3755 5.0 +KC1 C1B NB C4B 105.796 3.00 +KC1 C1D ND C4D 105.587 1.50 +KC1 C2A C1A CHA 127.183 3.00 +KC1 C2A C1A NA 108.613 1.50 +KC1 CHA C1A NA 124.204 3.00 +KC1 NB C1B C2B 109.291 1.50 +KC1 NB C1B CHB 122.477 3.00 +KC1 C2B C1B CHB 128.232 3.00 +KC1 C2C C1C CHC 128.506 3.00 +KC1 C2C C1C NC 108.743 1.50 +KC1 CHC C1C NC 122.751 3.00 +KC1 ND C1D C2D 109.276 1.50 +KC1 ND C1D CHD 122.485 3.00 +KC1 C2D C1D CHD 128.239 3.00 +KC1 C1A C2A C3A 107.366 3.00 +KC1 C1A C2A CAA 127.221 3.00 +KC1 C3A C2A CAA 125.413 3.00 +KC1 C1B C2B C3B 108.186 3.00 +KC1 C1B C2B CMB 126.778 1.50 +KC1 C3B C2B CMB 125.036 3.00 +KC1 C1C C2C C3C 108.632 3.00 +KC1 C1C C2C CMC 126.624 1.50 +KC1 C3C C2C CMC 124.744 3.00 +KC1 C1D C2D C3D 107.874 3.00 +KC1 C1D C2D CMD 126.185 3.00 +KC1 C3D C2D CMD 125.941 2.54 +KC1 C2A C3A C4A 108.190 3.00 +KC1 C2A C3A CMA 125.034 3.00 +KC1 C4A C3A CMA 126.775 1.50 +KC1 C2B C3B C4B 107.432 3.00 +KC1 C2B C3B CAB 125.770 3.00 +KC1 C4B C3B CAB 126.798 3.00 +KC1 C2C C3C C4C 108.632 3.00 +KC1 C2C C3C CAC 125.891 1.50 +KC1 C4C C3C CAC 125.476 3.00 +KC1 C2D C3D C4D 108.353 3.00 +KC1 C2D C3D CAD 143.145 2.44 +KC1 C4D C3D CAD 108.502 3.00 +KC1 C3A C4A CHB 128.230 3.00 +KC1 C3A C4A NA 109.295 1.50 +KC1 CHB C4A NA 122.475 3.00 +KC1 NB C4B C3B 109.294 2.29 +KC1 NB C4B CHC 121.757 3.00 +KC1 C3B C4B CHC 128.949 3.00 +KC1 C3C C4C CHD 128.506 3.00 +KC1 C3C C4C NC 108.743 1.50 +KC1 CHD C4C NC 122.751 3.00 +KC1 ND C4D C3D 108.910 3.00 +KC1 ND C4D CHA 138.251 3.00 +KC1 C3D C4D CHA 112.839 3.00 +KC1 C2A CAA CBA 127.399 2.20 +KC1 C2A CAA H1 116.288 1.61 +KC1 CBA CAA H1 116.313 1.77 +KC1 C3B CAB CBB 127.109 3.00 +KC1 C3B CAB H2 116.019 1.61 +KC1 CBB CAB H2 116.872 2.59 +KC1 C3C CAC CBC 112.705 1.50 +KC1 C3C CAC H3 109.068 1.50 +KC1 C3C CAC H4 109.068 1.50 +KC1 CBC CAC H3 108.996 1.50 +KC1 CBC CAC H4 108.996 1.50 +KC1 H3 CAC H4 107.849 1.50 +KC1 C3D CAD CBD 106.575 1.50 +KC1 C3D CAD OBD 130.496 1.50 +KC1 CBD CAD OBD 122.928 1.50 +KC1 CAA CBA CGA 122.682 3.00 +KC1 CAA CBA H5 119.183 1.50 +KC1 CGA CBA H5 118.135 3.00 +KC1 CAB CBB H6 119.970 1.50 +KC1 CAB CBB H7 119.970 1.50 +KC1 H6 CBB H7 120.061 1.50 +KC1 CAC CBC H8 109.532 1.50 +KC1 CAC CBC H9 109.532 1.50 +KC1 CAC CBC H10 109.532 1.50 +KC1 H8 CBC H9 109.323 2.47 +KC1 H8 CBC H10 109.323 2.47 +KC1 H9 CBC H10 109.323 2.47 +KC1 CAD CBD CGD 108.936 3.00 +KC1 CAD CBD CHA 104.366 1.50 +KC1 CAD CBD H11 112.478 3.00 +KC1 CGD CBD CHA 112.645 1.50 +KC1 CGD CBD H11 108.862 1.97 +KC1 CHA CBD H11 109.295 1.50 +KC1 O2D CED H12 109.385 1.50 +KC1 O2D CED H13 109.385 1.50 +KC1 O2D CED H14 109.385 1.50 +KC1 H12 CED H13 109.526 2.98 +KC1 H12 CED H14 109.526 2.98 +KC1 H13 CED H14 109.526 2.98 +KC1 CBA CGA O1A 123.748 1.50 +KC1 CBA CGA O2A 113.243 1.50 +KC1 O1A CGA O2A 123.009 2.18 +KC1 CBD CGD O1D 124.240 1.50 +KC1 CBD CGD O2D 111.943 1.50 +KC1 O1D CGD O2D 123.817 1.75 +KC1 C1A CHA C4D 127.812 3.00 +KC1 C1A CHA CBD 123.255 3.00 +KC1 C4D CHA CBD 108.933 1.50 +KC1 C1B CHB C4A 124.237 3.00 +KC1 C1B CHB H15 117.882 3.00 +KC1 C4A CHB H15 117.882 3.00 +KC1 C1C CHC C4B 124.237 3.00 +KC1 C1C CHC H16 117.882 3.00 +KC1 C4B CHC H16 117.882 3.00 +KC1 C1D CHD C4C 124.237 3.00 +KC1 C1D CHD H17 117.882 3.00 +KC1 C4C CHD H17 117.882 3.00 +KC1 C3A CMA H18 109.572 1.50 +KC1 C3A CMA H19 109.572 1.50 +KC1 C3A CMA H20 109.572 1.50 +KC1 H18 CMA H19 109.322 1.87 +KC1 H18 CMA H20 109.322 1.87 +KC1 H19 CMA H20 109.322 1.87 +KC1 C2B CMB H21 109.572 1.50 +KC1 C2B CMB H22 109.572 1.50 +KC1 C2B CMB H23 109.572 1.50 +KC1 H21 CMB H22 109.322 1.87 +KC1 H21 CMB H23 109.322 1.87 +KC1 H22 CMB H23 109.322 1.87 +KC1 C2C CMC H24 109.572 1.50 +KC1 C2C CMC H25 109.572 1.50 +KC1 C2C CMC H26 109.572 1.50 +KC1 H24 CMC H25 109.322 1.87 +KC1 H24 CMC H26 109.322 1.87 +KC1 H25 CMC H26 109.322 1.87 +KC1 C2D CMD H27 109.553 1.50 +KC1 C2D CMD H28 109.553 1.50 +KC1 C2D CMD H29 109.553 1.50 +KC1 H27 CMD H28 109.464 1.50 +KC1 H27 CMD H29 109.464 1.50 +KC1 H28 CMD H29 109.464 1.50 +KC1 C1A NA C4A 106.536 1.50 +KC1 C1C NC C4C 105.249 3.00 +KC1 CGA O2A H30 110.557 3.00 +KC1 CED O2D CGD 116.110 1.50 +KC1 NB MG NA 87.68 4.56 +KC1 NB MG ND 156.75 5.59 +KC1 NB MG NC 87.68 4.56 +KC1 NA MG ND 87.68 4.56 +KC1 NA MG NC 156.75 5.59 +KC1 ND MG NC 87.68 4.56 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +KC1 const_0 CHC C4B NB C1B 180.000 0.0 1 +KC1 const_1 CHB C1B NB C4B 180.000 0.0 1 +KC1 const_2 CMA C3A C4A CHB 0.000 0.0 1 +KC1 sp2_sp3_1 C2A C3A CMA H18 150.000 20.0 6 +KC1 const_3 CAB C3B C4B CHC 0.000 0.0 1 +KC1 sp2_sp2_1 C2B C3B CAB CBB 180.000 5.0 2 +KC1 const_4 CAC C3C C4C CHD 0.000 0.0 1 +KC1 sp2_sp3_2 C2C C3C CAC CBC -90.000 20.0 6 +KC1 const_5 C2D C3D C4D ND 0.000 0.0 1 +KC1 sp2_sp2_2 C2D C3D CAD OBD 0.000 5.0 1 +KC1 sp2_sp2_3 C3A C4A CHB C1B 180.000 5.0 2 +KC1 const_6 CHB C4A NA C1A 180.000 0.0 1 +KC1 sp2_sp2_4 NB C4B CHC C1C 0.000 5.0 2 +KC1 sp2_sp2_5 C3C C4C CHD C1D 180.000 5.0 2 +KC1 const_7 CHD C4C NC C1C 180.000 0.0 1 +KC1 sp2_sp2_6 ND C4D CHA C1A 0.000 5.0 1 +KC1 sp2_sp2_7 C2A CAA CBA CGA 180.000 5.0 2 +KC1 sp2_sp2_8 C3B CAB CBB H6 180.000 5.0 2 +KC1 const_8 C3D C4D ND C1D 0.000 0.0 1 +KC1 const_9 CHD C1D ND C4D 180.000 0.0 1 +KC1 sp3_sp3_1 C3C CAC CBC H8 180.000 10.0 3 +KC1 sp2_sp3_3 OBD CAD CBD CGD -60.000 20.0 6 +KC1 sp2_sp2_9 CAA CBA CGA O1A 0.000 5.0 2 +KC1 sp2_sp3_4 O1D CGD CBD CAD 0.000 20.0 6 +KC1 sp2_sp3_5 C1A CHA CBD CGD -60.000 20.0 6 +KC1 sp2_sp3_6 H12 CED O2D CGD -60.000 20.0 3 +KC1 sp2_sp2_10 CBA CGA O2A H30 180.000 5.0 2 +KC1 sp2_sp2_11 O1D CGD O2D CED 0.000 5.0 2 +KC1 sp2_sp2_12 C2A C1A CHA C4D 0.000 5.0 2 +KC1 const_10 C2A C1A NA C4A 0.000 0.0 1 +KC1 const_11 CHA C1A C2A CAA 0.000 0.0 1 +KC1 sp2_sp2_13 NB C1B CHB C4A 0.000 5.0 2 +KC1 const_12 CHB C1B C2B CMB 0.000 0.0 1 +KC1 sp2_sp2_14 C2C C1C CHC C4B 180.000 5.0 2 +KC1 const_13 CHC C1C NC C4C 180.000 0.0 1 +KC1 const_14 CHC C1C C2C CMC 0.000 0.0 1 +KC1 sp2_sp2_15 ND C1D CHD C4C 0.000 5.0 2 +KC1 const_15 CHD C1D C2D CMD 0.000 0.0 1 +KC1 const_16 CAA C2A C3A CMA 0.000 0.0 1 +KC1 sp2_sp2_16 C1A C2A CAA CBA 180.000 5.0 2 +KC1 const_17 CMB C2B C3B CAB 0.000 0.0 1 +KC1 sp2_sp3_7 C1B C2B CMB H21 150.000 20.0 6 +KC1 const_18 CMC C2C C3C CAC 0.000 0.0 1 +KC1 sp2_sp3_8 C1C C2C CMC H24 150.000 20.0 6 +KC1 const_19 CMD C2D C3D C4D 180.000 0.0 1 +KC1 sp2_sp3_9 C1D C2D CMD H27 150.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +KC1 chir_1 CBD CGD CAD CHA negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +KC1 plan-16 MG 0.060 +KC1 plan-16 NB 0.060 +KC1 plan-16 C1B 0.060 +KC1 plan-16 C4B 0.060 +KC1 plan-17 MG 0.060 +KC1 plan-17 ND 0.060 +KC1 plan-17 C1D 0.060 +KC1 plan-17 C4D 0.060 +KC1 plan-18 MG 0.060 +KC1 plan-18 NA 0.060 +KC1 plan-18 C1A 0.060 +KC1 plan-18 C4A 0.060 +KC1 plan-19 MG 0.060 +KC1 plan-19 NC 0.060 +KC1 plan-19 C1C 0.060 +KC1 plan-19 C4C 0.060 +KC1 plan-1 C1B 0.020 +KC1 plan-1 C2B 0.020 +KC1 plan-1 C3B 0.020 +KC1 plan-1 C4B 0.020 +KC1 plan-1 CAB 0.020 +KC1 plan-1 CHB 0.020 +KC1 plan-1 CHC 0.020 +KC1 plan-1 CMB 0.020 +KC1 plan-1 NB 0.020 +KC1 plan-2 C1A 0.020 +KC1 plan-2 C2A 0.020 +KC1 plan-2 C3A 0.020 +KC1 plan-2 C4A 0.020 +KC1 plan-2 CAA 0.020 +KC1 plan-2 CHA 0.020 +KC1 plan-2 CHB 0.020 +KC1 plan-2 CMA 0.020 +KC1 plan-2 NA 0.020 +KC1 plan-3 C1C 0.020 +KC1 plan-3 C2C 0.020 +KC1 plan-3 C3C 0.020 +KC1 plan-3 C4C 0.020 +KC1 plan-3 CAC 0.020 +KC1 plan-3 CHC 0.020 +KC1 plan-3 CHD 0.020 +KC1 plan-3 CMC 0.020 +KC1 plan-3 NC 0.020 +KC1 plan-4 C1D 0.020 +KC1 plan-4 C2D 0.020 +KC1 plan-4 C3D 0.020 +KC1 plan-4 C4D 0.020 +KC1 plan-4 CAD 0.020 +KC1 plan-4 CHA 0.020 +KC1 plan-4 CHD 0.020 +KC1 plan-4 CMD 0.020 +KC1 plan-4 ND 0.020 +KC1 plan-5 C2A 0.020 +KC1 plan-5 CAA 0.020 +KC1 plan-5 CBA 0.020 +KC1 plan-5 H1 0.020 +KC1 plan-6 C3B 0.020 +KC1 plan-6 CAB 0.020 +KC1 plan-6 CBB 0.020 +KC1 plan-6 H2 0.020 +KC1 plan-7 C3D 0.020 +KC1 plan-7 CAD 0.020 +KC1 plan-7 CBD 0.020 +KC1 plan-7 OBD 0.020 +KC1 plan-8 CAA 0.020 +KC1 plan-8 CBA 0.020 +KC1 plan-8 CGA 0.020 +KC1 plan-8 H5 0.020 +KC1 plan-9 CAB 0.020 +KC1 plan-9 CBB 0.020 +KC1 plan-9 H6 0.020 +KC1 plan-9 H7 0.020 +KC1 plan-10 CBA 0.020 +KC1 plan-10 CGA 0.020 +KC1 plan-10 O1A 0.020 +KC1 plan-10 O2A 0.020 +KC1 plan-11 CBD 0.020 +KC1 plan-11 CGD 0.020 +KC1 plan-11 O1D 0.020 +KC1 plan-11 O2D 0.020 +KC1 plan-12 C1A 0.020 +KC1 plan-12 C4D 0.020 +KC1 plan-12 CBD 0.020 +KC1 plan-12 CHA 0.020 +KC1 plan-13 C1B 0.020 +KC1 plan-13 C4A 0.020 +KC1 plan-13 CHB 0.020 +KC1 plan-13 H15 0.020 +KC1 plan-14 C1C 0.020 +KC1 plan-14 C4B 0.020 +KC1 plan-14 CHC 0.020 +KC1 plan-14 H16 0.020 +KC1 plan-15 C1D 0.020 +KC1 plan-15 C4C 0.020 +KC1 plan-15 CHD 0.020 +KC1 plan-15 H17 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KC1 ring-1 NB YES +KC1 ring-1 C1B YES +KC1 ring-1 C2B YES +KC1 ring-1 C3B YES +KC1 ring-1 C4B YES +KC1 ring-2 C1A YES +KC1 ring-2 C2A YES +KC1 ring-2 C3A YES +KC1 ring-2 C4A YES +KC1 ring-2 NA YES +KC1 ring-3 C1C YES +KC1 ring-3 C2C YES +KC1 ring-3 C3C YES +KC1 ring-3 C4C YES +KC1 ring-3 NC YES +KC1 ring-4 ND YES +KC1 ring-4 C1D YES +KC1 ring-4 C2D YES +KC1 ring-4 C3D YES +KC1 ring-4 C4D YES +KC1 ring-5 C3D NO +KC1 ring-5 C4D NO +KC1 ring-5 CAD NO +KC1 ring-5 CBD NO +KC1 ring-5 CHA NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KC1 acedrg 311 'dictionary generator' +KC1 'acedrg_database' 12 'data source' +KC1 rdkit 2019.09.1 'Chemoinformatics tool' +KC1 servalcat 0.4.93 'optimization tool' +KC1 metalCoord 0.1.63 'metal coordination analysis' diff --git a/k/KC2.cif b/k/KC2.cif new file mode 100644 index 000000000..bf5e504ec --- /dev/null +++ b/k/KC2.cif @@ -0,0 +1,634 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +KC2 KC2 "Chlorophyll c2" NON-POLYMER 72 44 . + +data_comp_KC2 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +KC2 MG MG MG MG 2.00 -21.559 -12.007 10.703 +KC2 NB NB N NRD5 -1 -22.234 -12.999 12.394 +KC2 ND ND N NRD5 -1 -20.937 -10.963 9.067 +KC2 C1A C1A C CR5 0 -18.757 -13.238 9.691 +KC2 C1B C1B C CR5 0 -21.626 -14.040 13.003 +KC2 C1C C1C C CR5 0 -24.202 -10.700 11.707 +KC2 C1D C1D C CR5 0 -21.506 -9.899 8.375 +KC2 C2A C2A C CR5 0 -17.816 -14.203 10.040 +KC2 C2B C2B C CR5 0 -22.365 -14.425 14.122 +KC2 C2C C2C C CR5 0 -25.107 -9.663 11.477 +KC2 C2D C2D C CR5 0 -20.726 -9.605 7.237 +KC2 C3A C3A C CR5 0 -18.307 -14.817 11.226 +KC2 C3B C3B C CR5 0 -23.489 -13.559 14.215 +KC2 C3C C3C C CR5 0 -24.650 -8.931 10.347 +KC2 C3D C3D C CR55 0 -19.669 -10.531 7.269 +KC2 C4A C4A C CR5 0 -19.550 -14.253 11.493 +KC2 C4B C4B C CR5 0 -23.386 -12.710 13.113 +KC2 C4C C4C C CR5 0 -23.502 -9.598 9.923 +KC2 C4D C4D C CR55 0 -19.858 -11.316 8.407 +KC2 CAA CAA C C1 0 -16.521 -14.400 9.412 +KC2 CAB CAB C C1 0 -24.618 -13.534 15.191 +KC2 CAC CAC C C1 0 -25.233 -7.745 9.652 +KC2 CAD CAD C CR5 0 -18.454 -10.969 6.579 +KC2 CBA CBA C C1 0 -15.790 -15.495 9.263 +KC2 CBB CBB C C2 0 -25.081 -14.383 16.083 +KC2 CBC CBC C C2 0 -26.409 -7.156 9.670 +KC2 CBD CBD C CH1 0 -17.934 -12.196 7.335 +KC2 CED CED C CH3 0 -16.723 -15.042 5.233 +KC2 CGA CGA C C 0 -14.438 -15.615 8.680 +KC2 CGD CGD C C 0 -18.029 -13.407 6.415 +KC2 CHA CHA C CR5 0 -18.815 -12.311 8.554 +KC2 CHB CHB C C1 0 -20.421 -14.603 12.545 +KC2 CHC CHC C C1 0 -24.267 -11.663 12.733 +KC2 CHD CHD C C1 0 -22.678 -9.278 8.805 +KC2 CMA CMA C CH3 0 -17.625 -15.888 12.034 +KC2 CMB CMB C CH3 0 -22.013 -15.527 15.085 +KC2 CMC CMC C CH3 0 -26.315 -9.334 12.312 +KC2 CMD CMD C CH3 0 -20.922 -8.565 6.183 +KC2 NA NA N NRD5 1 -19.835 -13.310 10.563 +KC2 NC NC N NRD5 1 -23.228 -10.678 10.763 +KC2 O1A O1A O O 0 -13.843 -16.681 8.592 +KC2 O1D O1D O O 0 -19.071 -13.859 6.019 +KC2 O2A O2A O OH1 0 -13.922 -14.483 8.259 +KC2 O2D O2D O O 0 -16.810 -13.888 6.110 +KC2 OBD OBD O O 0 -17.902 -10.520 5.584 +KC2 H1 H1 H H 0 -16.109 -13.615 9.115 +KC2 H2 H2 H H 0 -25.106 -12.726 15.215 +KC2 H3 H3 H H 0 -24.635 -7.278 9.091 +KC2 H6 H6 H H 0 -16.158 -16.315 9.518 +KC2 H7 H7 H H 0 -25.801 -14.132 16.637 +KC2 H8 H8 H H 0 -24.721 -15.251 16.147 +KC2 H9 H9 H H 0 -26.546 -6.370 9.167 +KC2 H10 H10 H H 0 -27.125 -7.533 10.154 +KC2 H12 H12 H H 0 -16.999 -12.069 7.618 +KC2 H13 H13 H H 0 -17.192 -15.790 5.637 +KC2 H14 H14 H H 0 -15.790 -15.277 5.102 +KC2 H15 H15 H H 0 -17.127 -14.828 4.377 +KC2 H16 H16 H H 0 -20.173 -15.392 13.002 +KC2 H17 H17 H H 0 -25.061 -11.630 13.246 +KC2 H18 H18 H H 0 -22.957 -8.550 8.269 +KC2 H19 H19 H H 0 -17.905 -15.837 12.961 +KC2 H20 H20 H H 0 -16.663 -15.768 11.998 +KC2 H21 H21 H H 0 -17.854 -16.762 11.676 +KC2 H22 H22 H H 0 -22.354 -15.313 15.967 +KC2 H23 H23 H H 0 -21.049 -15.625 15.142 +KC2 H24 H24 H H 0 -22.405 -16.362 14.782 +KC2 H25 H25 H H 0 -26.490 -8.381 12.275 +KC2 H26 H26 H H 0 -26.159 -9.584 13.236 +KC2 H27 H27 H H 0 -27.086 -9.817 11.973 +KC2 H28 H28 H H 0 -20.063 -8.331 5.794 +KC2 H29 H29 H H 0 -21.324 -7.773 6.578 +KC2 H30 H30 H H 0 -21.507 -8.912 5.488 +KC2 H31 H31 H H 0 -13.114 -14.586 7.916 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KC2 NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +KC2 ND N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +KC2 C1A C[5a](C[5]C[5,5a]C[5])(C[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,4|C<3>} +KC2 C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +KC2 C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +KC2 C1D C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5a]H){2|C<3>} +KC2 C2A C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(CCH){1|C<4>,2|C<3>} +KC2 C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +KC2 C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +KC2 C2D C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} +KC2 C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +KC2 C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +KC2 C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +KC2 C3D C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){1|H<1>,3|C<3>} +KC2 C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +KC2 C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +KC2 C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +KC2 C4D C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[5a]C[5])(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,1|O<1>,3|C<3>} +KC2 CAA C(C[5a]C[5a]2)(CCH)(H) +KC2 CAB C(C[5a]C[5a]2)(CHH)(H) +KC2 CAC C(C[5a]C[5a]2)(CHH)(H) +KC2 CAD C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(O){1|C<4>,1|N<2>,2|C<3>} +KC2 CBA C(CC[5a]H)(COO)(H) +KC2 CBB C(CC[5a]H)(H)2 +KC2 CBC C(CC[5a]H)(H)2 +KC2 CBD C[5](C[5]C[5,5a]C[5a])(C[5]C[5,5a]O)(COO)(H){2|C<3>,2|N<2>} +KC2 CED C(OC)(H)3 +KC2 CGA C(CCH)(OH)(O) +KC2 CGD C(C[5]C[5]2H)(OC)(O) +KC2 CHA C[5](C[5,5a]C[5,5a]N[5a])(C[5a]C[5a]N[5a])(C[5]C[5]CH){1|O<1>,5|C<3>} +KC2 CHB C(C[5a]C[5a]N[5a])2(H) +KC2 CHC C(C[5a]C[5a]N[5a])2(H) +KC2 CHD C(C[5a]C[5a]N[5a])2(H) +KC2 CMA C(C[5a]C[5a]2)(H)3 +KC2 CMB C(C[5a]C[5a]2)(H)3 +KC2 CMC C(C[5a]C[5a]2)(H)3 +KC2 CMD C(C[5a]C[5,5a]C[5a])(H)3 +KC2 NA N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +KC2 NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +KC2 O1A O(CCO) +KC2 O1D O(CC[5]O) +KC2 O2A O(CCO)(H) +KC2 O2D O(CC[5]O)(CH3) +KC2 OBD O(C[5]C[5,5a]C[5]) +KC2 H1 H(CC[5a]C) +KC2 H2 H(CC[5a]C) +KC2 H3 H(CC[5a]C) +KC2 H6 H(CCC) +KC2 H7 H(CCH) +KC2 H8 H(CCH) +KC2 H9 H(CCH) +KC2 H10 H(CCH) +KC2 H12 H(C[5]C[5]2C) +KC2 H13 H(CHHO) +KC2 H14 H(CHHO) +KC2 H15 H(CHHO) +KC2 H16 H(CC[5a]2) +KC2 H17 H(CC[5a]2) +KC2 H18 H(CC[5a]2) +KC2 H19 H(CC[5a]HH) +KC2 H20 H(CC[5a]HH) +KC2 H21 H(CC[5a]HH) +KC2 H22 H(CC[5a]HH) +KC2 H23 H(CC[5a]HH) +KC2 H24 H(CC[5a]HH) +KC2 H25 H(CC[5a]HH) +KC2 H26 H(CC[5a]HH) +KC2 H27 H(CC[5a]HH) +KC2 H28 H(CC[5a]HH) +KC2 H29 H(CC[5a]HH) +KC2 H30 H(CC[5a]HH) +KC2 H31 H(OC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +KC2 NB MG SINGLE n 2.08 0.04 2.08 0.04 +KC2 ND MG SINGLE n 2.08 0.04 2.08 0.04 +KC2 NA MG SINGLE n 2.08 0.04 2.08 0.04 +KC2 NC MG SINGLE n 2.08 0.04 2.08 0.04 +KC2 NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +KC2 NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +KC2 ND C1D SINGLE y 1.388 0.0200 1.388 0.0200 +KC2 ND C4D SINGLE y 1.322 0.0200 1.322 0.0200 +KC2 C1A C2A SINGLE y 1.382 0.0111 1.382 0.0111 +KC2 C1A CHA SINGLE n 1.456 0.0115 1.456 0.0115 +KC2 C1A NA DOUBLE y 1.359 0.0200 1.359 0.0200 +KC2 C1B C2B DOUBLE y 1.379 0.0175 1.379 0.0175 +KC2 C1B CHB SINGLE n 1.393 0.0200 1.393 0.0200 +KC2 C1C C2C SINGLE y 1.379 0.0175 1.379 0.0175 +KC2 C1C CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +KC2 C1C NC SINGLE y 1.350 0.0200 1.350 0.0200 +KC2 C1D C2D SINGLE y 1.403 0.0200 1.403 0.0200 +KC2 C1D CHD DOUBLE n 1.393 0.0200 1.393 0.0200 +KC2 C2A C3A DOUBLE y 1.401 0.0200 1.401 0.0200 +KC2 C2A CAA SINGLE n 1.445 0.0100 1.445 0.0100 +KC2 C2B C3B SINGLE y 1.401 0.0200 1.401 0.0200 +KC2 C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +KC2 C2C C3C DOUBLE y 1.401 0.0200 1.401 0.0200 +KC2 C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +KC2 C2D C3D DOUBLE y 1.421 0.0200 1.421 0.0200 +KC2 C2D CMD SINGLE n 1.493 0.0100 1.493 0.0100 +KC2 C3A C4A SINGLE y 1.379 0.0175 1.379 0.0175 +KC2 C3A CMA SINGLE n 1.500 0.0100 1.500 0.0100 +KC2 C3B C4B DOUBLE y 1.388 0.0111 1.388 0.0111 +KC2 C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +KC2 C3C C4C SINGLE y 1.388 0.0111 1.388 0.0111 +KC2 C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +KC2 C3D C4D SINGLE y 1.408 0.0200 1.408 0.0200 +KC2 C3D CAD SINGLE n 1.467 0.0164 1.467 0.0164 +KC2 C4A CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +KC2 C4A NA SINGLE y 1.350 0.0200 1.350 0.0200 +KC2 C4B CHC SINGLE n 1.407 0.0200 1.407 0.0200 +KC2 C4C CHD SINGLE n 1.407 0.0200 1.407 0.0200 +KC2 C4C NC DOUBLE y 1.388 0.0142 1.388 0.0142 +KC2 C4D CHA DOUBLE n 1.462 0.0200 1.462 0.0200 +KC2 CAA CBA DOUBLE n 1.314 0.0138 1.314 0.0138 +KC2 CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +KC2 CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +KC2 CAD CBD SINGLE n 1.530 0.0200 1.530 0.0200 +KC2 CAD OBD DOUBLE n 1.223 0.0100 1.223 0.0100 +KC2 CBA CGA SINGLE n 1.473 0.0100 1.473 0.0100 +KC2 CBD CGD SINGLE n 1.519 0.0196 1.519 0.0196 +KC2 CBD CHA SINGLE n 1.493 0.0200 1.493 0.0200 +KC2 CED O2D SINGLE n 1.449 0.0100 1.449 0.0100 +KC2 CGA O1A DOUBLE n 1.222 0.0149 1.222 0.0149 +KC2 CGA O2A SINGLE n 1.305 0.0165 1.305 0.0165 +KC2 CGD O1D DOUBLE n 1.200 0.0109 1.200 0.0109 +KC2 CGD O2D SINGLE n 1.331 0.0167 1.331 0.0167 +KC2 CAA H1 SINGLE n 1.085 0.0150 0.941 0.0200 +KC2 CAB H2 SINGLE n 1.085 0.0150 0.945 0.0100 +KC2 CAC H3 SINGLE n 1.085 0.0150 0.945 0.0100 +KC2 CBA H6 SINGLE n 1.085 0.0150 0.936 0.0200 +KC2 CBB H7 SINGLE n 1.085 0.0150 0.943 0.0100 +KC2 CBB H8 SINGLE n 1.085 0.0150 0.943 0.0100 +KC2 CBC H9 SINGLE n 1.085 0.0150 0.943 0.0100 +KC2 CBC H10 SINGLE n 1.085 0.0150 0.943 0.0100 +KC2 CBD H12 SINGLE n 1.092 0.0100 0.986 0.0145 +KC2 CED H13 SINGLE n 1.092 0.0100 0.971 0.0163 +KC2 CED H14 SINGLE n 1.092 0.0100 0.971 0.0163 +KC2 CED H15 SINGLE n 1.092 0.0100 0.971 0.0163 +KC2 CHB H16 SINGLE n 1.085 0.0150 0.948 0.0107 +KC2 CHC H17 SINGLE n 1.085 0.0150 0.948 0.0107 +KC2 CHD H18 SINGLE n 1.085 0.0150 0.948 0.0107 +KC2 CMA H19 SINGLE n 1.092 0.0100 0.971 0.0135 +KC2 CMA H20 SINGLE n 1.092 0.0100 0.971 0.0135 +KC2 CMA H21 SINGLE n 1.092 0.0100 0.971 0.0135 +KC2 CMB H22 SINGLE n 1.092 0.0100 0.971 0.0135 +KC2 CMB H23 SINGLE n 1.092 0.0100 0.971 0.0135 +KC2 CMB H24 SINGLE n 1.092 0.0100 0.971 0.0135 +KC2 CMC H25 SINGLE n 1.092 0.0100 0.971 0.0135 +KC2 CMC H26 SINGLE n 1.092 0.0100 0.971 0.0135 +KC2 CMC H27 SINGLE n 1.092 0.0100 0.971 0.0135 +KC2 CMD H28 SINGLE n 1.092 0.0100 0.972 0.0113 +KC2 CMD H29 SINGLE n 1.092 0.0100 0.972 0.0113 +KC2 CMD H30 SINGLE n 1.092 0.0100 0.972 0.0113 +KC2 O2A H31 SINGLE n 0.966 0.0059 0.882 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +KC2 MG NB C1B 127.1020 5.0 +KC2 MG NB C4B 127.1020 5.0 +KC2 MG ND C1D 127.2065 5.0 +KC2 MG ND C4D 127.2065 5.0 +KC2 MG NA C1A 126.7320 5.0 +KC2 MG NA C4A 126.7320 5.0 +KC2 MG NC C1C 127.1020 5.0 +KC2 MG NC C4C 127.1020 5.0 +KC2 C1B NB C4B 105.796 3.00 +KC2 C1D ND C4D 105.587 1.50 +KC2 C2A C1A CHA 127.183 3.00 +KC2 C2A C1A NA 108.613 1.50 +KC2 CHA C1A NA 124.204 3.00 +KC2 NB C1B C2B 109.291 1.50 +KC2 NB C1B CHB 122.477 3.00 +KC2 C2B C1B CHB 128.232 3.00 +KC2 C2C C1C CHC 128.232 3.00 +KC2 C2C C1C NC 109.291 1.50 +KC2 CHC C1C NC 122.477 3.00 +KC2 ND C1D C2D 109.276 1.50 +KC2 ND C1D CHD 122.485 3.00 +KC2 C2D C1D CHD 128.239 3.00 +KC2 C1A C2A C3A 107.366 3.00 +KC2 C1A C2A CAA 127.221 3.00 +KC2 C3A C2A CAA 125.413 3.00 +KC2 C1B C2B C3B 108.186 3.00 +KC2 C1B C2B CMB 126.778 1.50 +KC2 C3B C2B CMB 125.036 3.00 +KC2 C1C C2C C3C 108.186 3.00 +KC2 C1C C2C CMC 126.778 1.50 +KC2 C3C C2C CMC 125.036 3.00 +KC2 C1D C2D C3D 107.874 3.00 +KC2 C1D C2D CMD 126.185 3.00 +KC2 C3D C2D CMD 125.941 2.54 +KC2 C2A C3A C4A 108.190 3.00 +KC2 C2A C3A CMA 125.034 3.00 +KC2 C4A C3A CMA 126.775 1.50 +KC2 C2B C3B C4B 107.432 3.00 +KC2 C2B C3B CAB 125.770 3.00 +KC2 C4B C3B CAB 126.798 3.00 +KC2 C2C C3C C4C 107.432 3.00 +KC2 C2C C3C CAC 125.770 3.00 +KC2 C4C C3C CAC 126.798 3.00 +KC2 C2D C3D C4D 108.353 3.00 +KC2 C2D C3D CAD 143.145 2.44 +KC2 C4D C3D CAD 108.502 3.00 +KC2 C3A C4A CHB 128.230 3.00 +KC2 C3A C4A NA 109.295 1.50 +KC2 CHB C4A NA 122.475 3.00 +KC2 NB C4B C3B 109.294 2.29 +KC2 NB C4B CHC 121.757 3.00 +KC2 C3B C4B CHC 128.949 3.00 +KC2 C3C C4C CHD 128.949 3.00 +KC2 C3C C4C NC 109.294 2.29 +KC2 CHD C4C NC 121.757 3.00 +KC2 ND C4D C3D 108.910 3.00 +KC2 ND C4D CHA 138.251 3.00 +KC2 C3D C4D CHA 112.839 3.00 +KC2 C2A CAA CBA 127.399 2.20 +KC2 C2A CAA H1 116.288 1.61 +KC2 CBA CAA H1 116.313 1.77 +KC2 C3B CAB CBB 127.109 3.00 +KC2 C3B CAB H2 116.019 1.61 +KC2 CBB CAB H2 116.872 2.59 +KC2 C3C CAC CBC 127.109 3.00 +KC2 C3C CAC H3 116.019 1.61 +KC2 CBC CAC H3 116.872 2.59 +KC2 C3D CAD CBD 106.575 1.50 +KC2 C3D CAD OBD 130.496 1.50 +KC2 CBD CAD OBD 122.928 1.50 +KC2 CAA CBA CGA 122.682 3.00 +KC2 CAA CBA H6 119.183 1.50 +KC2 CGA CBA H6 118.135 3.00 +KC2 CAB CBB H7 119.970 1.50 +KC2 CAB CBB H8 119.970 1.50 +KC2 H7 CBB H8 120.061 1.50 +KC2 CAC CBC H9 119.970 1.50 +KC2 CAC CBC H10 119.970 1.50 +KC2 H9 CBC H10 120.061 1.50 +KC2 CAD CBD CGD 108.936 3.00 +KC2 CAD CBD CHA 104.366 1.50 +KC2 CAD CBD H12 112.478 3.00 +KC2 CGD CBD CHA 112.645 1.50 +KC2 CGD CBD H12 108.862 1.97 +KC2 CHA CBD H12 109.295 1.50 +KC2 O2D CED H13 109.385 1.50 +KC2 O2D CED H14 109.385 1.50 +KC2 O2D CED H15 109.385 1.50 +KC2 H13 CED H14 109.526 2.98 +KC2 H13 CED H15 109.526 2.98 +KC2 H14 CED H15 109.526 2.98 +KC2 CBA CGA O1A 123.748 1.50 +KC2 CBA CGA O2A 113.243 1.50 +KC2 O1A CGA O2A 123.009 2.18 +KC2 CBD CGD O1D 124.240 1.50 +KC2 CBD CGD O2D 111.943 1.50 +KC2 O1D CGD O2D 123.817 1.75 +KC2 C1A CHA C4D 127.812 3.00 +KC2 C1A CHA CBD 123.255 3.00 +KC2 C4D CHA CBD 108.933 1.50 +KC2 C1B CHB C4A 124.237 3.00 +KC2 C1B CHB H16 117.882 3.00 +KC2 C4A CHB H16 117.882 3.00 +KC2 C1C CHC C4B 124.237 3.00 +KC2 C1C CHC H17 117.882 3.00 +KC2 C4B CHC H17 117.882 3.00 +KC2 C1D CHD C4C 124.237 3.00 +KC2 C1D CHD H18 117.882 3.00 +KC2 C4C CHD H18 117.882 3.00 +KC2 C3A CMA H19 109.572 1.50 +KC2 C3A CMA H20 109.572 1.50 +KC2 C3A CMA H21 109.572 1.50 +KC2 H19 CMA H20 109.322 1.87 +KC2 H19 CMA H21 109.322 1.87 +KC2 H20 CMA H21 109.322 1.87 +KC2 C2B CMB H22 109.572 1.50 +KC2 C2B CMB H23 109.572 1.50 +KC2 C2B CMB H24 109.572 1.50 +KC2 H22 CMB H23 109.322 1.87 +KC2 H22 CMB H24 109.322 1.87 +KC2 H23 CMB H24 109.322 1.87 +KC2 C2C CMC H25 109.572 1.50 +KC2 C2C CMC H26 109.572 1.50 +KC2 C2C CMC H27 109.572 1.50 +KC2 H25 CMC H26 109.322 1.87 +KC2 H25 CMC H27 109.322 1.87 +KC2 H26 CMC H27 109.322 1.87 +KC2 C2D CMD H28 109.553 1.50 +KC2 C2D CMD H29 109.553 1.50 +KC2 C2D CMD H30 109.553 1.50 +KC2 H28 CMD H29 109.464 1.50 +KC2 H28 CMD H30 109.464 1.50 +KC2 H29 CMD H30 109.464 1.50 +KC2 C1A NA C4A 106.536 1.50 +KC2 C1C NC C4C 105.796 3.00 +KC2 CGA O2A H31 110.557 3.00 +KC2 CED O2D CGD 116.110 1.50 +KC2 ND MG NB 180.0 5.0 +KC2 ND MG NC 90.0 5.0 +KC2 ND MG NA 90.0 5.0 +KC2 NB MG NC 90.0 5.0 +KC2 NB MG NA 90.0 5.0 +KC2 NC MG NA 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +KC2 const_0 CHC C4B NB C1B 180.000 0.0 1 +KC2 const_1 CHB C1B NB C4B 180.000 0.0 1 +KC2 const_2 CMA C3A C4A CHB 0.000 0.0 1 +KC2 sp2_sp3_1 C2A C3A CMA H19 150.000 20.0 6 +KC2 const_3 CAB C3B C4B CHC 0.000 0.0 1 +KC2 sp2_sp2_1 C2B C3B CAB CBB 180.000 5.0 2 +KC2 const_4 CAC C3C C4C CHD 0.000 0.0 1 +KC2 sp2_sp2_2 C2C C3C CAC CBC 180.000 5.0 2 +KC2 const_5 C2D C3D C4D ND 0.000 0.0 1 +KC2 sp2_sp2_3 C2D C3D CAD OBD 0.000 5.0 1 +KC2 sp2_sp2_4 C3A C4A CHB C1B 180.000 5.0 2 +KC2 const_6 CHB C4A NA C1A 180.000 0.0 1 +KC2 sp2_sp2_5 NB C4B CHC C1C 0.000 5.0 2 +KC2 sp2_sp2_6 C3C C4C CHD C1D 180.000 5.0 2 +KC2 const_7 CHD C4C NC C1C 180.000 0.0 1 +KC2 sp2_sp2_7 ND C4D CHA C1A 0.000 5.0 1 +KC2 sp2_sp2_8 C2A CAA CBA CGA 180.000 5.0 2 +KC2 sp2_sp2_9 C3B CAB CBB H7 180.000 5.0 2 +KC2 const_8 C3D C4D ND C1D 0.000 0.0 1 +KC2 const_9 CHD C1D ND C4D 180.000 0.0 1 +KC2 sp2_sp2_10 C3C CAC CBC H9 180.000 5.0 2 +KC2 sp2_sp3_2 OBD CAD CBD CGD -60.000 20.0 6 +KC2 sp2_sp2_11 CAA CBA CGA O1A 0.000 5.0 2 +KC2 sp2_sp3_3 O1D CGD CBD CAD 0.000 20.0 6 +KC2 sp2_sp3_4 C1A CHA CBD CGD -60.000 20.0 6 +KC2 sp2_sp3_5 H13 CED O2D CGD -60.000 20.0 3 +KC2 sp2_sp2_12 CBA CGA O2A H31 180.000 5.0 2 +KC2 sp2_sp2_13 O1D CGD O2D CED 0.000 5.0 2 +KC2 sp2_sp2_14 C2A C1A CHA C4D 0.000 5.0 2 +KC2 const_10 C2A C1A NA C4A 0.000 0.0 1 +KC2 const_11 CHA C1A C2A CAA 0.000 0.0 1 +KC2 sp2_sp2_15 NB C1B CHB C4A 0.000 5.0 2 +KC2 const_12 CHB C1B C2B CMB 0.000 0.0 1 +KC2 sp2_sp2_16 C2C C1C CHC C4B 180.000 5.0 2 +KC2 const_13 CHC C1C NC C4C 180.000 0.0 1 +KC2 const_14 CHC C1C C2C CMC 0.000 0.0 1 +KC2 sp2_sp2_17 ND C1D CHD C4C 0.000 5.0 2 +KC2 const_15 CHD C1D C2D CMD 0.000 0.0 1 +KC2 const_16 CAA C2A C3A CMA 0.000 0.0 1 +KC2 sp2_sp2_18 C1A C2A CAA CBA 180.000 5.0 2 +KC2 const_17 CMB C2B C3B CAB 0.000 0.0 1 +KC2 sp2_sp3_6 C1B C2B CMB H22 150.000 20.0 6 +KC2 const_18 CMC C2C C3C CAC 0.000 0.0 1 +KC2 sp2_sp3_7 C1C C2C CMC H25 150.000 20.0 6 +KC2 const_19 CMD C2D C3D C4D 180.000 0.0 1 +KC2 sp2_sp3_8 C1D C2D CMD H28 150.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +KC2 chir_1 CBD CGD CAD CHA negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +KC2 plan-18 MG 0.060 +KC2 plan-18 NB 0.060 +KC2 plan-18 C1B 0.060 +KC2 plan-18 C4B 0.060 +KC2 plan-19 MG 0.060 +KC2 plan-19 ND 0.060 +KC2 plan-19 C1D 0.060 +KC2 plan-19 C4D 0.060 +KC2 plan-20 MG 0.060 +KC2 plan-20 NA 0.060 +KC2 plan-20 C1A 0.060 +KC2 plan-20 C4A 0.060 +KC2 plan-21 MG 0.060 +KC2 plan-21 NC 0.060 +KC2 plan-21 C1C 0.060 +KC2 plan-21 C4C 0.060 +KC2 plan-1 C1B 0.020 +KC2 plan-1 C2B 0.020 +KC2 plan-1 C3B 0.020 +KC2 plan-1 C4B 0.020 +KC2 plan-1 CAB 0.020 +KC2 plan-1 CHB 0.020 +KC2 plan-1 CHC 0.020 +KC2 plan-1 CMB 0.020 +KC2 plan-1 NB 0.020 +KC2 plan-2 C1A 0.020 +KC2 plan-2 C2A 0.020 +KC2 plan-2 C3A 0.020 +KC2 plan-2 C4A 0.020 +KC2 plan-2 CAA 0.020 +KC2 plan-2 CHA 0.020 +KC2 plan-2 CHB 0.020 +KC2 plan-2 CMA 0.020 +KC2 plan-2 NA 0.020 +KC2 plan-3 C1C 0.020 +KC2 plan-3 C2C 0.020 +KC2 plan-3 C3C 0.020 +KC2 plan-3 C4C 0.020 +KC2 plan-3 CAC 0.020 +KC2 plan-3 CHC 0.020 +KC2 plan-3 CHD 0.020 +KC2 plan-3 CMC 0.020 +KC2 plan-3 NC 0.020 +KC2 plan-4 C1D 0.020 +KC2 plan-4 C2D 0.020 +KC2 plan-4 C3D 0.020 +KC2 plan-4 C4D 0.020 +KC2 plan-4 CAD 0.020 +KC2 plan-4 CHA 0.020 +KC2 plan-4 CHD 0.020 +KC2 plan-4 CMD 0.020 +KC2 plan-4 ND 0.020 +KC2 plan-5 C2A 0.020 +KC2 plan-5 CAA 0.020 +KC2 plan-5 CBA 0.020 +KC2 plan-5 H1 0.020 +KC2 plan-6 C3B 0.020 +KC2 plan-6 CAB 0.020 +KC2 plan-6 CBB 0.020 +KC2 plan-6 H2 0.020 +KC2 plan-7 C3C 0.020 +KC2 plan-7 CAC 0.020 +KC2 plan-7 CBC 0.020 +KC2 plan-7 H3 0.020 +KC2 plan-8 C3D 0.020 +KC2 plan-8 CAD 0.020 +KC2 plan-8 CBD 0.020 +KC2 plan-8 OBD 0.020 +KC2 plan-9 CAA 0.020 +KC2 plan-9 CBA 0.020 +KC2 plan-9 CGA 0.020 +KC2 plan-9 H6 0.020 +KC2 plan-10 CAB 0.020 +KC2 plan-10 CBB 0.020 +KC2 plan-10 H7 0.020 +KC2 plan-10 H8 0.020 +KC2 plan-11 CAC 0.020 +KC2 plan-11 CBC 0.020 +KC2 plan-11 H10 0.020 +KC2 plan-11 H9 0.020 +KC2 plan-12 CBA 0.020 +KC2 plan-12 CGA 0.020 +KC2 plan-12 O1A 0.020 +KC2 plan-12 O2A 0.020 +KC2 plan-13 CBD 0.020 +KC2 plan-13 CGD 0.020 +KC2 plan-13 O1D 0.020 +KC2 plan-13 O2D 0.020 +KC2 plan-14 C1A 0.020 +KC2 plan-14 C4D 0.020 +KC2 plan-14 CBD 0.020 +KC2 plan-14 CHA 0.020 +KC2 plan-15 C1B 0.020 +KC2 plan-15 C4A 0.020 +KC2 plan-15 CHB 0.020 +KC2 plan-15 H16 0.020 +KC2 plan-16 C1C 0.020 +KC2 plan-16 C4B 0.020 +KC2 plan-16 CHC 0.020 +KC2 plan-16 H17 0.020 +KC2 plan-17 C1D 0.020 +KC2 plan-17 C4C 0.020 +KC2 plan-17 CHD 0.020 +KC2 plan-17 H18 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KC2 ring-1 NB YES +KC2 ring-1 C1B YES +KC2 ring-1 C2B YES +KC2 ring-1 C3B YES +KC2 ring-1 C4B YES +KC2 ring-2 C1A YES +KC2 ring-2 C2A YES +KC2 ring-2 C3A YES +KC2 ring-2 C4A YES +KC2 ring-2 NA YES +KC2 ring-3 C1C YES +KC2 ring-3 C2C YES +KC2 ring-3 C3C YES +KC2 ring-3 C4C YES +KC2 ring-3 NC YES +KC2 ring-4 ND YES +KC2 ring-4 C1D YES +KC2 ring-4 C2D YES +KC2 ring-4 C3D YES +KC2 ring-4 C4D YES +KC2 ring-5 C3D NO +KC2 ring-5 C4D NO +KC2 ring-5 CAD NO +KC2 ring-5 CBD NO +KC2 ring-5 CHA NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KC2 acedrg 311 'dictionary generator' +KC2 'acedrg_database' 12 'data source' +KC2 rdkit 2019.09.1 'Chemoinformatics tool' +KC2 servalcat 0.4.93 'optimization tool' +KC2 metalCoord 0.1.63 'metal coordination analysis' diff --git a/k/KCO.cif b/k/KCO.cif new file mode 100644 index 000000000..8da087124 --- /dev/null +++ b/k/KCO.cif @@ -0,0 +1,449 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +KCO KCO " Co-substituted beta-Keggin" NON-POLYMER 39 39 . + +data_comp_KCO +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +KCO W1 W1 W W 11.00 68.379 60.614 38.747 +KCO W10 W10 W W 11.00 64.039 61.425 37.232 +KCO W12 W12 W W 9.00 63.193 58.478 38.449 +KCO W3 W3 W W 11.00 67.727 58.096 39.506 +KCO W4 W4 W W 11.00 66.624 62.104 36.888 +KCO W9 W9 W W 11.00 65.668 61.609 39.358 +KCO W2 W2 W W 11.00 68.715 58.560 37.018 +KCO W5 W5 W W 11.00 66.995 59.781 34.917 +KCO W6 W6 W W 11.00 66.404 57.261 35.691 +KCO W7 W7 W W 11.00 65.287 56.753 38.484 +KCO W8 W8 W W 11.00 64.906 58.771 40.235 +KCO CO1 CO1 CO CO 7.00 64.164 59.018 35.189 +KCO O1 O1 O O -1 69.587 61.673 39.417 +KCO O10 O10 O O -1 62.628 62.403 36.946 +KCO O12 O12 O O -1 61.399 58.104 37.946 +KCO O13 O13 O O -2 68.736 59.434 39.974 +KCO O14 O14 O O -2 68.235 61.784 37.464 +KCO O15 O15 O O -2 67.292 61.324 39.908 +KCO O16 O16 O O -2 69.602 59.849 37.776 +KCO O17 O17 O O -2 69.035 57.633 38.456 +KCO O18 O18 O O -2 68.582 59.579 35.609 +KCO O19 O19 O O -2 68.000 57.112 36.365 +KCO O2 O2 O O -1 70.196 57.981 36.312 +KCO O20 O20 O O -2 66.935 56.620 39.024 +KCO O21 O21 O O -2 66.579 58.635 40.707 +KCO O22 O22 O O -2 66.731 61.482 35.253 +KCO O23 O23 O O -2 66.387 62.885 38.422 +KCO O24 O24 O O -2 67.138 58.135 34.379 +KCO O25 O25 O O -2 65.513 56.276 36.822 +KCO O26 O26 O O -2 64.897 57.036 40.154 +KCO O27 O27 O O -2 64.733 60.508 40.351 +KCO O28 O28 O O -2 65.021 62.680 36.540 +KCO O29 O29 O O -2 65.563 59.811 33.920 +KCO O3 O3 O O -1 68.421 57.144 40.785 +KCO O30 O30 O O -2 64.908 57.177 34.796 +KCO O31 O31 O O -2 63.561 56.645 38.204 +KCO O32 O32 O O -2 63.145 58.614 40.070 +KCO O33 O33 O O -2 64.141 62.196 38.783 +KCO O34 O34 O O -2 63.774 60.968 35.580 +KCO O35 O35 O O -2 62.919 60.296 37.934 +KCO O37 O37 O OC -1 67.544 59.195 38.154 +KCO O38 O38 O OC -1 65.636 60.945 37.741 +KCO O39 O39 O OC -1 65.989 58.924 36.065 +KCO O4 O4 O O -1 67.278 63.582 36.243 +KCO O40 O40 O OC -1 65.057 58.495 38.504 +KCO O5 O5 O O -1 67.859 60.305 33.501 +KCO O6 O6 O O -1 66.810 55.770 34.891 +KCO O7 O7 O O -1 65.221 55.045 38.811 +KCO O8 O8 O O -1 64.597 58.687 41.945 +KCO O9 O9 O O -1 65.549 62.697 40.711 +KCO SI1 SI1 SI SI 0 66.044 59.394 37.606 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KCO O1 O +KCO O10 O +KCO O12 O +KCO O13 O +KCO O14 O +KCO O15 O +KCO O16 O +KCO O17 O +KCO O18 O +KCO O19 O +KCO O2 O +KCO O20 O +KCO O21 O +KCO O22 O +KCO O23 O +KCO O24 O +KCO O25 O +KCO O26 O +KCO O27 O +KCO O28 O +KCO O29 O +KCO O3 O +KCO O30 O +KCO O31 O +KCO O32 O +KCO O33 O +KCO O34 O +KCO O35 O +KCO O37 O(SiO3) +KCO O38 O(SiO3) +KCO O39 O(SiO3) +KCO O4 O +KCO O40 O(SiO3) +KCO O5 O +KCO O6 O +KCO O7 O +KCO O8 O +KCO O9 O +KCO SI1 Si(O)4 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +KCO O1 W1 SINGLE n 1.74 0.03 1.74 0.03 +KCO O10 W10 SINGLE n 1.74 0.03 1.74 0.03 +KCO O12 W12 SINGLE n 1.9 0.03 1.9 0.03 +KCO O13 W1 SINGLE n 1.74 0.03 1.74 0.03 +KCO O13 W3 SINGLE n 1.74 0.03 1.74 0.03 +KCO O14 W1 SINGLE n 1.74 0.03 1.74 0.03 +KCO O14 W4 SINGLE n 1.74 0.03 1.74 0.03 +KCO O15 W1 SINGLE n 1.74 0.03 1.74 0.03 +KCO O15 W9 SINGLE n 1.74 0.03 1.74 0.03 +KCO O16 W1 SINGLE n 1.74 0.03 1.74 0.03 +KCO O16 W2 SINGLE n 1.74 0.03 1.74 0.03 +KCO O17 W2 SINGLE n 1.74 0.03 1.74 0.03 +KCO O17 W3 SINGLE n 1.74 0.03 1.74 0.03 +KCO O18 W2 SINGLE n 1.74 0.03 1.74 0.03 +KCO O18 W5 SINGLE n 1.74 0.03 1.74 0.03 +KCO O19 W2 SINGLE n 1.74 0.03 1.74 0.03 +KCO O19 W6 SINGLE n 1.74 0.03 1.74 0.03 +KCO O2 W2 SINGLE n 1.74 0.03 1.74 0.03 +KCO O20 W3 SINGLE n 1.74 0.03 1.74 0.03 +KCO O20 W7 SINGLE n 1.74 0.03 1.74 0.03 +KCO O21 W3 SINGLE n 1.74 0.03 1.74 0.03 +KCO O21 W8 SINGLE n 1.74 0.03 1.74 0.03 +KCO O22 W4 SINGLE n 1.74 0.03 1.74 0.03 +KCO O22 W5 SINGLE n 1.74 0.03 1.74 0.03 +KCO O23 W4 SINGLE n 1.74 0.03 1.74 0.03 +KCO O23 W9 SINGLE n 1.74 0.03 1.74 0.03 +KCO O24 W5 SINGLE n 1.74 0.03 1.74 0.03 +KCO O24 W6 SINGLE n 1.74 0.03 1.74 0.03 +KCO O25 W6 SINGLE n 1.74 0.03 1.74 0.03 +KCO O25 W7 SINGLE n 1.74 0.03 1.74 0.03 +KCO O26 W7 SINGLE n 1.74 0.03 1.74 0.03 +KCO O26 W8 SINGLE n 1.74 0.03 1.74 0.03 +KCO O27 W8 SINGLE n 1.74 0.03 1.74 0.03 +KCO O27 W9 SINGLE n 1.74 0.03 1.74 0.03 +KCO O28 W10 SINGLE n 1.74 0.03 1.74 0.03 +KCO O28 W4 SINGLE n 1.74 0.03 1.74 0.03 +KCO O29 W5 SINGLE n 1.74 0.03 1.74 0.03 +KCO O29 CO1 SINGLE n 2.09 0.07 2.09 0.07 +KCO O3 W3 SINGLE n 1.74 0.03 1.74 0.03 +KCO O30 W6 SINGLE n 1.74 0.03 1.74 0.03 +KCO O30 CO1 SINGLE n 2.09 0.07 2.09 0.07 +KCO O31 W12 SINGLE n 1.9 0.03 1.9 0.03 +KCO O31 W7 SINGLE n 1.74 0.03 1.74 0.03 +KCO O32 W12 SINGLE n 1.7 0.06 1.7 0.06 +KCO O32 W8 SINGLE n 1.74 0.03 1.74 0.03 +KCO O33 W10 SINGLE n 1.74 0.03 1.74 0.03 +KCO O33 W9 SINGLE n 1.74 0.03 1.74 0.03 +KCO O34 W10 SINGLE n 1.74 0.03 1.74 0.03 +KCO O34 CO1 SINGLE n 2.09 0.07 2.09 0.07 +KCO O35 W10 SINGLE n 1.74 0.03 1.74 0.03 +KCO O35 W12 SINGLE n 1.9 0.03 1.9 0.03 +KCO O37 W1 SINGLE n 1.74 0.03 1.74 0.03 +KCO O37 W2 SINGLE n 1.74 0.03 1.74 0.03 +KCO O37 W3 SINGLE n 1.74 0.03 1.74 0.03 +KCO O38 W10 SINGLE n 1.74 0.03 1.74 0.03 +KCO O38 W4 SINGLE n 1.74 0.03 1.74 0.03 +KCO O38 W9 SINGLE n 1.74 0.03 1.74 0.03 +KCO O39 W5 SINGLE n 1.74 0.03 1.74 0.03 +KCO O39 W6 SINGLE n 1.74 0.03 1.74 0.03 +KCO O39 CO1 SINGLE n 2.09 0.07 2.09 0.07 +KCO O4 W4 SINGLE n 1.74 0.03 1.74 0.03 +KCO O40 W12 SINGLE n 1.9 0.03 1.9 0.03 +KCO O40 W7 SINGLE n 1.74 0.03 1.74 0.03 +KCO O40 W8 SINGLE n 1.74 0.03 1.74 0.03 +KCO O5 W5 SINGLE n 1.74 0.03 1.74 0.03 +KCO O6 W6 SINGLE n 1.74 0.03 1.74 0.03 +KCO O7 W7 SINGLE n 1.74 0.03 1.74 0.03 +KCO O8 W8 SINGLE n 1.74 0.03 1.74 0.03 +KCO O9 W9 SINGLE n 1.74 0.03 1.74 0.03 +KCO O37 SI1 SINGLE n 1.609 0.0200 1.609 0.0200 +KCO O38 SI1 SINGLE n 1.609 0.0200 1.609 0.0200 +KCO O39 SI1 SINGLE n 1.609 0.0200 1.609 0.0200 +KCO O40 SI1 SINGLE n 1.609 0.0200 1.609 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +KCO W1 O13 W3 109.47 5.0 +KCO W1 O14 W4 109.47 5.0 +KCO W1 O15 W9 109.47 5.0 +KCO W1 O16 W2 109.47 5.0 +KCO W1 O37 W2 109.47 5.0 +KCO W1 O37 W3 109.47 5.0 +KCO W1 O37 SI1 109.47 5.0 +KCO W10 O28 W4 109.47 5.0 +KCO W10 O33 W9 109.47 5.0 +KCO W10 O34 CO1 109.47 5.0 +KCO W10 O35 W12 109.47 5.0 +KCO W10 O38 W4 109.47 5.0 +KCO W10 O38 W9 109.47 5.0 +KCO W10 O38 SI1 109.47 5.0 +KCO W12 O31 W7 109.47 5.0 +KCO W12 O32 W8 109.47 5.0 +KCO W12 O40 W7 109.47 5.0 +KCO W12 O40 W8 109.47 5.0 +KCO W12 O40 SI1 109.47 5.0 +KCO W3 O17 W2 109.47 5.0 +KCO W3 O20 W7 109.47 5.0 +KCO W3 O21 W8 109.47 5.0 +KCO W3 O37 W2 109.47 5.0 +KCO W3 O37 SI1 109.47 5.0 +KCO W4 O22 W5 109.47 5.0 +KCO W4 O23 W9 109.47 5.0 +KCO W4 O38 W9 109.47 5.0 +KCO W4 O38 SI1 109.47 5.0 +KCO W9 O27 W8 109.47 5.0 +KCO W9 O38 SI1 109.47 5.0 +KCO W2 O18 W5 109.47 5.0 +KCO W2 O19 W6 109.47 5.0 +KCO W2 O37 SI1 109.47 5.0 +KCO W5 O24 W6 109.47 5.0 +KCO W5 O29 CO1 109.47 5.0 +KCO W5 O39 W6 109.47 5.0 +KCO W5 O39 CO1 109.47 5.0 +KCO W5 O39 SI1 109.47 5.0 +KCO W6 O25 W7 109.47 5.0 +KCO W6 O30 CO1 109.47 5.0 +KCO W6 O39 CO1 109.47 5.0 +KCO W6 O39 SI1 109.47 5.0 +KCO W7 O26 W8 109.47 5.0 +KCO W7 O40 W8 109.47 5.0 +KCO W7 O40 SI1 109.47 5.0 +KCO W8 O40 SI1 109.47 5.0 +KCO CO1 O39 SI1 109.47 5.0 +KCO O37 SI1 O38 109.410 3.00 +KCO O37 SI1 O39 109.410 3.00 +KCO O37 SI1 O40 109.410 3.00 +KCO O38 SI1 O39 109.410 3.00 +KCO O38 SI1 O40 109.410 3.00 +KCO O39 SI1 O40 109.410 3.00 +KCO O29 CO1 O30 90.01 5.64 +KCO O29 CO1 O34 90.01 5.64 +KCO O29 CO1 O39 90.01 5.64 +KCO O30 CO1 O34 180.0 7.94 +KCO O30 CO1 O39 90.01 5.64 +KCO O34 CO1 O39 90.01 5.64 +KCO O14 W1 O16 89.68 7.0 +KCO O14 W1 O15 89.68 7.0 +KCO O14 W1 O37 89.68 7.0 +KCO O14 W1 O1 89.68 7.0 +KCO O14 W1 O13 168.94 8.32 +KCO O16 W1 O15 168.94 8.32 +KCO O16 W1 O37 89.68 7.0 +KCO O16 W1 O1 89.68 7.0 +KCO O16 W1 O13 89.68 7.0 +KCO O15 W1 O37 89.68 7.0 +KCO O15 W1 O1 89.68 7.0 +KCO O15 W1 O13 89.68 7.0 +KCO O37 W1 O1 168.32 7.43 +KCO O37 W1 O13 89.68 7.0 +KCO O1 W1 O13 89.68 7.0 +KCO O34 W10 O10 89.68 7.0 +KCO O34 W10 O28 89.68 7.0 +KCO O34 W10 O35 89.68 7.0 +KCO O34 W10 O38 89.68 7.0 +KCO O34 W10 O33 168.94 8.32 +KCO O10 W10 O28 89.68 7.0 +KCO O10 W10 O35 89.68 7.0 +KCO O10 W10 O38 168.94 8.32 +KCO O10 W10 O33 89.68 7.0 +KCO O28 W10 O35 168.32 7.43 +KCO O28 W10 O38 89.68 7.0 +KCO O28 W10 O33 89.68 7.0 +KCO O35 W10 O38 89.68 7.0 +KCO O35 W10 O33 89.68 7.0 +KCO O38 W10 O33 89.68 7.0 +KCO O31 W12 O12 87.25 2.86 +KCO O31 W12 O32 102.46 2.86 +KCO O31 W12 O35 154.81 5.33 +KCO O31 W12 O40 87.25 2.86 +KCO O12 W12 O32 102.46 2.86 +KCO O12 W12 O35 87.25 2.86 +KCO O12 W12 O40 154.81 5.33 +KCO O32 W12 O35 102.46 2.86 +KCO O32 W12 O40 102.46 2.86 +KCO O35 W12 O40 87.25 2.86 +KCO O19 W2 O16 168.94 8.32 +KCO O19 W2 O18 89.68 7.0 +KCO O19 W2 O2 89.68 7.0 +KCO O19 W2 O17 89.68 7.0 +KCO O19 W2 O37 89.68 7.0 +KCO O16 W2 O18 89.68 7.0 +KCO O16 W2 O2 89.68 7.0 +KCO O16 W2 O17 89.68 7.0 +KCO O16 W2 O37 89.68 7.0 +KCO O18 W2 O2 89.68 7.0 +KCO O18 W2 O17 168.94 8.32 +KCO O18 W2 O37 89.68 7.0 +KCO O2 W2 O17 89.68 7.0 +KCO O2 W2 O37 168.32 7.43 +KCO O17 W2 O37 89.68 7.0 +KCO O20 W3 O17 89.68 7.0 +KCO O20 W3 O3 89.68 7.0 +KCO O20 W3 O21 89.68 7.0 +KCO O20 W3 O37 89.68 7.0 +KCO O20 W3 O13 168.94 8.32 +KCO O17 W3 O3 89.68 7.0 +KCO O17 W3 O21 168.94 8.32 +KCO O17 W3 O37 89.68 7.0 +KCO O17 W3 O13 89.68 7.0 +KCO O3 W3 O21 89.68 7.0 +KCO O3 W3 O37 168.32 7.43 +KCO O3 W3 O13 89.68 7.0 +KCO O21 W3 O37 89.68 7.0 +KCO O21 W3 O13 89.68 7.0 +KCO O37 W3 O13 89.68 7.0 +KCO O14 W4 O22 89.68 7.0 +KCO O14 W4 O28 168.94 8.32 +KCO O14 W4 O4 89.68 7.0 +KCO O14 W4 O38 89.68 7.0 +KCO O14 W4 O23 89.68 7.0 +KCO O22 W4 O28 89.68 7.0 +KCO O22 W4 O4 89.68 7.0 +KCO O22 W4 O38 89.68 7.0 +KCO O22 W4 O23 168.94 8.32 +KCO O28 W4 O4 89.68 7.0 +KCO O28 W4 O38 89.68 7.0 +KCO O28 W4 O23 89.68 7.0 +KCO O4 W4 O38 168.32 7.43 +KCO O4 W4 O23 89.68 7.0 +KCO O38 W4 O23 89.68 7.0 +KCO O22 W5 O24 168.94 8.32 +KCO O22 W5 O29 89.68 7.0 +KCO O22 W5 O39 89.68 7.0 +KCO O22 W5 O5 89.68 7.0 +KCO O22 W5 O18 89.68 7.0 +KCO O24 W5 O29 89.68 7.0 +KCO O24 W5 O39 89.68 7.0 +KCO O24 W5 O5 89.68 7.0 +KCO O24 W5 O18 89.68 7.0 +KCO O29 W5 O39 89.68 7.0 +KCO O29 W5 O5 89.68 7.0 +KCO O29 W5 O18 168.94 8.32 +KCO O39 W5 O5 168.32 7.43 +KCO O39 W5 O18 89.68 7.0 +KCO O5 W5 O18 89.68 7.0 +KCO O19 W6 O25 89.68 7.0 +KCO O19 W6 O6 89.68 7.0 +KCO O19 W6 O24 89.68 7.0 +KCO O19 W6 O30 168.94 8.32 +KCO O19 W6 O39 89.68 7.0 +KCO O25 W6 O6 89.68 7.0 +KCO O25 W6 O24 168.94 8.32 +KCO O25 W6 O30 89.68 7.0 +KCO O25 W6 O39 89.68 7.0 +KCO O6 W6 O24 89.68 7.0 +KCO O6 W6 O30 89.68 7.0 +KCO O6 W6 O39 168.32 7.43 +KCO O24 W6 O30 89.68 7.0 +KCO O24 W6 O39 89.68 7.0 +KCO O30 W6 O39 89.68 7.0 +KCO O25 W7 O20 89.68 7.0 +KCO O25 W7 O26 168.94 8.32 +KCO O25 W7 O31 89.68 7.0 +KCO O25 W7 O7 89.68 7.0 +KCO O25 W7 O40 89.68 7.0 +KCO O20 W7 O26 89.68 7.0 +KCO O20 W7 O31 168.94 8.32 +KCO O20 W7 O7 89.68 7.0 +KCO O20 W7 O40 89.68 7.0 +KCO O26 W7 O31 89.68 7.0 +KCO O26 W7 O7 89.68 7.0 +KCO O26 W7 O40 89.68 7.0 +KCO O31 W7 O7 89.68 7.0 +KCO O31 W7 O40 89.68 7.0 +KCO O7 W7 O40 168.32 7.43 +KCO O26 W8 O32 89.68 7.0 +KCO O26 W8 O21 89.68 7.0 +KCO O26 W8 O27 168.94 8.32 +KCO O26 W8 O40 89.68 7.0 +KCO O26 W8 O8 89.68 7.0 +KCO O32 W8 O21 168.94 8.32 +KCO O32 W8 O27 89.68 7.0 +KCO O32 W8 O40 89.68 7.0 +KCO O32 W8 O8 89.68 7.0 +KCO O21 W8 O27 89.68 7.0 +KCO O21 W8 O40 89.68 7.0 +KCO O21 W8 O8 89.68 7.0 +KCO O27 W8 O40 89.68 7.0 +KCO O27 W8 O8 89.68 7.0 +KCO O40 W8 O8 168.32 7.43 +KCO O15 W9 O27 89.68 7.0 +KCO O15 W9 O38 89.68 7.0 +KCO O15 W9 O23 89.68 7.0 +KCO O15 W9 O33 168.94 8.32 +KCO O15 W9 O9 89.68 7.0 +KCO O27 W9 O38 89.68 7.0 +KCO O27 W9 O23 168.94 8.32 +KCO O27 W9 O33 89.68 7.0 +KCO O27 W9 O9 89.68 7.0 +KCO O38 W9 O23 89.68 7.0 +KCO O38 W9 O33 89.68 7.0 +KCO O38 W9 O9 168.32 7.43 +KCO O23 W9 O33 89.68 7.0 +KCO O23 W9 O9 89.68 7.0 +KCO O33 W9 O9 89.68 7.0 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +KCO chir_1 SI1 O37 O38 O39 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KCO acedrg 311 'dictionary generator' +KCO 'acedrg_database' 12 'data source' +KCO rdkit 2019.09.1 'Chemoinformatics tool' +KCO servalcat 0.4.93 'optimization tool' +KCO metalCoord 0.1.63 'metal coordination analysis' diff --git a/k/KEG.cif b/k/KEG.cif index ba20f87e0..e8c5d8bde 100644 --- a/k/KEG.cif +++ b/k/KEG.cif @@ -7,71 +7,72 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -KEG KEG '12-TUNGSTOPHOSPHATE ' NON-POLYMER 53 53 . +KEG KEG 12-TUNGSTOPHOSPHATE NON-POLYMER 41 41 . data_comp_KEG loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KEG O14 O O 0.000 0.000 0.000 0.000 -KEG W12 W W 0.000 -0.517 1.182 0.949 -KEG O37 O O2 0.000 0.410 0.800 2.692 -KEG W3 W W 0.000 1.040 1.849 4.358 -KEG O25 O O2 0.000 -0.502 1.213 4.972 -KEG O5 O O 0.000 2.318 1.027 5.091 -KEG O38 O O2 0.000 0.852 2.525 0.604 -KEG W4 W W 0.000 1.619 4.122 1.404 -KEG O31 O O2 0.000 2.008 3.014 3.009 -KEG O26 O O2 0.000 0.418 4.935 0.320 -KEG O6 O O 0.000 3.104 4.280 0.712 -KEG O46 O O2 0.000 -1.618 2.244 -0.117 -KEG W10 W W 0.000 -3.019 3.548 0.102 -KEG O12 O O 0.000 -3.620 3.489 -1.413 -KEG O28 O O2 0.000 -1.756 4.570 -0.220 -KEG O42 O O2 0.000 -4.122 2.240 0.813 -KEG W9 W W 0.000 -3.960 1.208 2.199 -KEG O45 O O2 0.000 -2.278 0.526 1.509 -KEG O27 O O2 0.000 -3.075 0.756 3.819 -KEG O35 O O2 0.000 -4.960 2.280 3.536 -KEG O11 O O 0.000 -5.055 0.057 1.855 -KEG O36 O O2 0.000 -4.137 4.632 0.886 -KEG W6 W W 0.000 -4.142 5.824 1.918 -KEG O8 O O 0.000 -5.388 6.680 1.303 -KEG O24 O O2 0.000 -2.704 6.444 1.101 -KEG O32 O O2 0.000 -5.115 4.747 3.303 -KEG O40 O O2 0.000 -3.731 6.873 3.388 -KEG W11 W W 0.000 -2.861 6.590 4.938 -KEG O13 O O 0.000 -3.282 7.819 5.867 -KEG O19 O O 0.000 -1.403 4.897 3.790 -KEG P1 P P 0.000 -1.713 3.897 2.896 -KEG O21 O O 0.000 -0.392 3.017 2.521 -KEG O18 O O 0.000 -2.204 4.499 1.896 -KEG O17 O O 0.000 -2.741 2.997 3.453 -KEG O39 O O2 0.000 -4.006 5.221 5.559 -KEG W5 W W 0.000 -4.703 3.606 4.907 -KEG O23 O O2 0.000 -3.556 2.702 5.731 -KEG O7 O O 0.000 -6.069 3.403 5.785 -KEG O43 O O2 0.000 -1.685 5.640 5.985 -KEG W7 W W 0.000 -0.461 4.191 5.823 -KEG O9 O O 0.000 0.122 4.325 7.372 -KEG O33 O O2 0.000 0.918 3.132 5.319 -KEG O29 O O2 0.000 -1.608 2.970 6.133 -KEG W1 W W 0.000 -2.199 1.783 5.232 -KEG O1 O O 0.000 -2.437 0.673 6.417 -KEG O44 O O2 0.000 -1.439 7.254 4.004 -KEG W8 W W 0.000 0.180 6.680 3.500 -KEG O10 O O 0.000 1.002 8.015 3.874 -KEG O34 O O2 0.000 1.524 5.550 2.578 -KEG O41 O O2 0.000 0.408 5.686 5.013 -KEG O30 O O2 0.000 -0.370 6.954 1.752 -KEG W2 W W 0.000 -1.158 5.815 0.487 -KEG O2 O O 0.000 -0.982 6.688 -0.821 +KEG W1 W1 W W 10.00 22.226 67.412 17.022 +KEG W2 W2 W W 11.00 21.456 69.802 11.963 +KEG W3 W3 W W 11.00 23.650 69.914 16.335 +KEG W4 W4 W W 11.00 23.285 71.052 13.929 +KEG W5 W5 W W 10.00 20.567 66.277 15.238 +KEG W6 W6 W W 11.00 20.160 67.532 12.587 +KEG W7 W7 W W 11.00 20.726 69.955 16.801 +KEG W8 W8 W W 11.00 20.360 71.092 14.393 +KEG W9 W9 W W 10.00 23.220 66.241 14.818 +KEG W10 W10 W W 11.00 22.813 67.493 12.164 +KEG W11 W11 W W 11.00 19.066 68.822 15.019 +KEG W12 W12 W W 11.00 24.644 68.744 14.129 +KEG P1 P1 P P 0 21.848 68.696 14.532 +KEG O1 O1 O O -1 22.482 66.944 18.678 +KEG O2 O2 O O -1 21.244 70.789 10.546 +KEG O5 O5 O O -1 24.538 70.556 17.687 +KEG O6 O6 O O -1 23.882 72.592 13.382 +KEG O7 O7 O O -1 19.514 64.915 15.487 +KEG O8 O8 O O -1 18.926 66.726 11.662 +KEG O9 O9 O O -1 20.320 70.615 18.359 +KEG O10 O10 O O -1 19.664 72.649 14.051 +KEG O11 O11 O O -1 24.262 64.850 14.733 +KEG O12 O12 O O -1 23.675 66.656 10.906 +KEG O13 O13 O O -1 17.349 68.585 15.169 +KEG O14 O14 O O -1 26.316 68.460 13.739 +KEG O17 O17 O O 0 21.950 67.353 15.291 +KEG O18 O18 O OP -1 21.605 68.420 13.032 +KEG O19 O19 O OP -1 20.672 69.520 15.103 +KEG O21 O21 O OP -1 23.164 69.485 14.706 +KEG O23 O23 O O -2 20.978 66.208 16.924 +KEG O24 O24 O O -2 20.138 68.813 11.416 +KEG O25 O25 O O -2 23.598 68.448 17.264 +KEG O26 O26 O O -2 22.838 70.809 12.268 +KEG O27 O27 O O -2 23.345 66.172 16.548 +KEG O28 O28 O O -2 22.504 68.776 11.035 +KEG O29 O29 O O -2 21.023 68.482 17.673 +KEG O30 O30 O O -2 20.263 70.845 12.676 +KEG O31 O31 O O -2 23.938 71.408 15.498 +KEG O32 O32 O O -2 20.154 66.094 13.561 +KEG O33 O33 O O -2 22.279 70.689 17.068 +KEG O34 O34 O O -2 21.873 71.946 14.409 +KEG O35 O35 O O -2 21.868 65.160 14.965 +KEG O36 O36 O O -2 21.349 66.757 11.587 +KEG O37 O37 O O -2 25.154 69.351 15.674 +KEG O38 O38 O O -2 24.830 70.366 13.536 +KEG O39 O39 O O -2 19.190 67.229 15.702 +KEG O40 O40 O O -2 18.832 68.336 13.367 +KEG O41 O41 O O -2 20.235 71.459 16.086 +KEG O42 O42 O O -2 23.085 66.053 13.096 +KEG O43 O43 O O -2 19.076 69.439 16.642 +KEG O44 O44 O O -2 18.751 70.448 14.499 +KEG O45 O45 O O -2 24.698 67.155 14.828 +KEG O46 O46 O O -2 24.339 68.257 12.489 loop_ _chem_comp_tree.comp_id @@ -81,167 +82,214 @@ _chem_comp_tree.atom_forward _chem_comp_tree.connect_type KEG O14 n/a W12 START KEG W12 O14 O46 . -KEG O37 W12 W3 . -KEG W3 O37 O5 . -KEG O25 W3 . . -KEG O5 W3 . . -KEG O38 W12 W4 . -KEG W4 O38 O6 . -KEG O31 W4 . . -KEG O26 W4 . . -KEG O6 W4 . . +KEG O37 W12 W3 . +KEG W3 O37 O5 . +KEG O25 W3 . . +KEG O5 W3 . . +KEG O38 W12 W4 . +KEG W4 O38 O6 . +KEG O31 W4 . . +KEG O26 W4 . . +KEG O6 W4 . . KEG O46 W12 W10 . KEG W10 O46 O36 . -KEG O12 W10 . . -KEG O28 W10 . . -KEG O42 W10 W9 . -KEG W9 O42 O11 . -KEG O45 W9 . . -KEG O27 W9 . . -KEG O35 W9 . . -KEG O11 W9 . . -KEG O36 W10 W6 . -KEG W6 O36 O40 . -KEG O8 W6 . . -KEG O24 W6 . . -KEG O32 W6 . . -KEG O40 W6 W11 . +KEG O12 W10 . . +KEG O28 W10 . . +KEG O42 W10 W9 . +KEG W9 O42 O11 . +KEG O45 W9 . . +KEG O27 W9 . . +KEG O35 W9 . . +KEG O11 W9 . . +KEG O36 W10 W6 . +KEG W6 O36 O40 . +KEG O8 W6 . . +KEG O24 W6 . . +KEG O32 W6 . . +KEG O40 W6 W11 . KEG W11 O40 O44 . -KEG O13 W11 . . -KEG O19 W11 P1 . -KEG P1 O19 O17 . -KEG O21 P1 . . -KEG O18 P1 . . -KEG O17 P1 . . -KEG O39 W11 W5 . -KEG W5 O39 O7 . -KEG O23 W5 . . -KEG O7 W5 . . -KEG O43 W11 W7 . -KEG W7 O43 O29 . -KEG O9 W7 . . -KEG O33 W7 . . -KEG O29 W7 W1 . -KEG W1 O29 O1 . -KEG O1 W1 . . -KEG O44 W11 W8 . -KEG W8 O44 O30 . -KEG O10 W8 . . -KEG O34 W8 . . -KEG O41 W8 . . -KEG O30 W8 W2 . -KEG W2 O30 O2 . -KEG O2 W2 . END -KEG W1 O17 . ADD -KEG W1 O23 . ADD -KEG W1 O25 . ADD -KEG W1 O27 . ADD -KEG W2 O18 . ADD -KEG W2 O24 . ADD -KEG W2 O26 . ADD -KEG W2 O28 . ADD -KEG W3 O21 . ADD -KEG W3 O31 . ADD -KEG W3 O33 . ADD -KEG W4 O21 . ADD -KEG W4 O34 . ADD -KEG W5 O17 . ADD -KEG W5 O32 . ADD -KEG W5 O35 . ADD -KEG W6 O18 . ADD -KEG W7 O19 . ADD -KEG W7 O41 . ADD -KEG W8 O19 . ADD -KEG W9 O17 . ADD -KEG W10 O18 . ADD -KEG W12 O21 . ADD -KEG W12 O45 . ADD +KEG O13 W11 . . +KEG O19 W11 P1 . +KEG P1 O19 O17 . +KEG O21 P1 . . +KEG O18 P1 . . +KEG O17 P1 . . +KEG O39 W11 W5 . +KEG W5 O39 O7 . +KEG O23 W5 . . +KEG O7 W5 . . +KEG O43 W11 W7 . +KEG W7 O43 O29 . +KEG O9 W7 . . +KEG O33 W7 . . +KEG O29 W7 W1 . +KEG W1 O29 O1 . +KEG O1 W1 . . +KEG O44 W11 W8 . +KEG W8 O44 O30 . +KEG O10 W8 . . +KEG O34 W8 . . +KEG O41 W8 . . +KEG O30 W8 W2 . +KEG W2 O30 O2 . +KEG O2 W2 . END +KEG W1 O17 . ADD +KEG W1 O23 . ADD +KEG W1 O25 . ADD +KEG W1 O27 . ADD +KEG W2 O18 . ADD +KEG W2 O24 . ADD +KEG W2 O26 . ADD +KEG W2 O28 . ADD +KEG W3 O21 . ADD +KEG W3 O31 . ADD +KEG W3 O33 . ADD +KEG W4 O21 . ADD +KEG W4 O34 . ADD +KEG W5 O17 . ADD +KEG W5 O32 . ADD +KEG W5 O35 . ADD +KEG W6 O18 . ADD +KEG W7 O19 . ADD +KEG W7 O41 . ADD +KEG W8 O19 . ADD +KEG W9 O17 . ADD +KEG W10 O18 . ADD +KEG W12 O21 . ADD +KEG W12 O45 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KEG P1 P(O)4 +KEG O1 O +KEG O2 O +KEG O5 O +KEG O6 O +KEG O7 O +KEG O8 O +KEG O9 O +KEG O10 O +KEG O11 O +KEG O12 O +KEG O13 O +KEG O14 O +KEG O17 O(PO3) +KEG O18 O(PO3) +KEG O19 O(PO3) +KEG O21 O(PO3) +KEG O23 O +KEG O24 O +KEG O25 O +KEG O26 O +KEG O27 O +KEG O28 O +KEG O29 O +KEG O30 O +KEG O31 O +KEG O32 O +KEG O33 O +KEG O34 O +KEG O35 O +KEG O36 O +KEG O37 O +KEG O38 O +KEG O39 O +KEG O40 O +KEG O41 O +KEG O42 O +KEG O43 O +KEG O44 O +KEG O45 O +KEG O46 O loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KEG O1 W1 double 2.040 0.020 2.040 0.020 -KEG W1 O17 single 2.040 0.020 2.040 0.020 -KEG W1 O23 single 2.135 0.020 2.135 0.020 -KEG W1 O25 single 2.135 0.020 2.135 0.020 -KEG W1 O27 single 2.135 0.020 2.135 0.020 -KEG W1 O29 single 2.135 0.020 2.135 0.020 -KEG O2 W2 double 2.040 0.020 2.040 0.020 -KEG W2 O18 single 2.040 0.020 2.040 0.020 -KEG W2 O24 single 2.135 0.020 2.135 0.020 -KEG W2 O26 single 2.135 0.020 2.135 0.020 -KEG W2 O28 single 2.135 0.020 2.135 0.020 -KEG W2 O30 single 2.135 0.020 2.135 0.020 -KEG O5 W3 double 2.040 0.020 2.040 0.020 -KEG W3 O21 single 2.040 0.020 2.040 0.020 -KEG O25 W3 single 2.135 0.020 2.135 0.020 -KEG W3 O31 single 2.135 0.020 2.135 0.020 -KEG W3 O33 single 2.135 0.020 2.135 0.020 -KEG W3 O37 single 2.135 0.020 2.135 0.020 -KEG O6 W4 double 2.040 0.020 2.040 0.020 -KEG W4 O21 single 2.040 0.020 2.040 0.020 -KEG O26 W4 single 2.135 0.020 2.135 0.020 -KEG O31 W4 single 2.135 0.020 2.135 0.020 -KEG W4 O34 single 2.135 0.020 2.135 0.020 -KEG W4 O38 single 2.135 0.020 2.135 0.020 -KEG O7 W5 double 2.040 0.020 2.040 0.020 -KEG W5 O17 single 2.040 0.020 2.040 0.020 -KEG O23 W5 single 2.135 0.020 2.135 0.020 -KEG W5 O32 single 2.135 0.020 2.135 0.020 -KEG W5 O35 single 2.135 0.020 2.135 0.020 -KEG W5 O39 single 2.135 0.020 2.135 0.020 -KEG O8 W6 double 2.040 0.020 2.040 0.020 -KEG W6 O18 single 2.040 0.020 2.040 0.020 -KEG O24 W6 single 2.135 0.020 2.135 0.020 -KEG O32 W6 single 2.135 0.020 2.135 0.020 -KEG W6 O36 single 2.135 0.020 2.135 0.020 -KEG O40 W6 single 2.135 0.020 2.135 0.020 -KEG O9 W7 double 2.040 0.020 2.040 0.020 -KEG W7 O19 single 2.040 0.020 2.040 0.020 -KEG O29 W7 single 2.135 0.020 2.135 0.020 -KEG O33 W7 single 2.135 0.020 2.135 0.020 -KEG W7 O41 single 2.135 0.020 2.135 0.020 -KEG W7 O43 single 2.135 0.020 2.135 0.020 -KEG O10 W8 double 2.040 0.020 2.040 0.020 -KEG W8 O19 single 2.040 0.020 2.040 0.020 -KEG O30 W8 single 2.135 0.020 2.135 0.020 -KEG O34 W8 single 2.135 0.020 2.135 0.020 -KEG O41 W8 single 2.135 0.020 2.135 0.020 -KEG W8 O44 single 2.135 0.020 2.135 0.020 -KEG O11 W9 double 2.040 0.020 2.040 0.020 -KEG W9 O17 single 2.040 0.020 2.040 0.020 -KEG O27 W9 single 2.135 0.020 2.135 0.020 -KEG O35 W9 single 2.135 0.020 2.135 0.020 -KEG W9 O42 single 2.135 0.020 2.135 0.020 -KEG O45 W9 single 2.135 0.020 2.135 0.020 -KEG O12 W10 double 2.040 0.020 2.040 0.020 -KEG W10 O18 single 2.040 0.020 2.040 0.020 -KEG O28 W10 single 2.135 0.020 2.135 0.020 -KEG O36 W10 single 2.135 0.020 2.135 0.020 -KEG O42 W10 single 2.135 0.020 2.135 0.020 -KEG W10 O46 single 2.135 0.020 2.135 0.020 -KEG O13 W11 double 2.040 0.020 2.040 0.020 -KEG O19 W11 single 2.040 0.020 2.040 0.020 -KEG O39 W11 single 2.135 0.020 2.135 0.020 -KEG W11 O40 single 2.135 0.020 2.135 0.020 -KEG O43 W11 single 2.135 0.020 2.135 0.020 -KEG O44 W11 single 2.135 0.020 2.135 0.020 -KEG W12 O14 double 2.040 0.020 2.040 0.020 -KEG W12 O21 single 2.040 0.020 2.040 0.020 -KEG O37 W12 single 2.135 0.020 2.135 0.020 -KEG O38 W12 single 2.135 0.020 2.135 0.020 -KEG W12 O45 single 2.135 0.020 2.135 0.020 -KEG O46 W12 single 2.135 0.020 2.135 0.020 -KEG O17 P1 single 1.610 0.020 1.610 0.020 -KEG O18 P1 single 1.610 0.020 1.610 0.020 -KEG P1 O19 single 1.610 0.020 1.610 0.020 -KEG O21 P1 single 1.610 0.020 1.610 0.020 +KEG W1 O1 SINGLE n 1.74 0.03 1.74 0.03 +KEG W1 O17 SINGLE n 1.74 0.03 1.74 0.03 +KEG W1 O23 SINGLE n 1.74 0.03 1.74 0.03 +KEG W1 O25 SINGLE n 1.74 0.03 1.74 0.03 +KEG W1 O27 SINGLE n 1.74 0.03 1.74 0.03 +KEG W1 O29 SINGLE n 1.74 0.03 1.74 0.03 +KEG W2 O2 SINGLE n 1.74 0.03 1.74 0.03 +KEG W2 O18 SINGLE n 1.74 0.03 1.74 0.03 +KEG W2 O24 SINGLE n 1.74 0.03 1.74 0.03 +KEG W2 O26 SINGLE n 1.74 0.03 1.74 0.03 +KEG W2 O28 SINGLE n 1.74 0.03 1.74 0.03 +KEG W2 O30 SINGLE n 1.74 0.03 1.74 0.03 +KEG W3 O5 SINGLE n 1.74 0.03 1.74 0.03 +KEG W3 O21 SINGLE n 1.74 0.03 1.74 0.03 +KEG W3 O25 SINGLE n 1.74 0.03 1.74 0.03 +KEG W3 O31 SINGLE n 1.74 0.03 1.74 0.03 +KEG W3 O33 SINGLE n 1.74 0.03 1.74 0.03 +KEG W3 O37 SINGLE n 1.74 0.03 1.74 0.03 +KEG W4 O6 SINGLE n 1.74 0.03 1.74 0.03 +KEG W4 O21 SINGLE n 1.74 0.03 1.74 0.03 +KEG W4 O26 SINGLE n 1.74 0.03 1.74 0.03 +KEG W4 O31 SINGLE n 1.74 0.03 1.74 0.03 +KEG W4 O34 SINGLE n 1.74 0.03 1.74 0.03 +KEG W4 O38 SINGLE n 1.74 0.03 1.74 0.03 +KEG W5 O7 SINGLE n 1.74 0.03 1.74 0.03 +KEG W5 O17 SINGLE n 1.74 0.03 1.74 0.03 +KEG W5 O23 SINGLE n 1.74 0.03 1.74 0.03 +KEG W5 O32 SINGLE n 1.74 0.03 1.74 0.03 +KEG W5 O35 SINGLE n 1.74 0.03 1.74 0.03 +KEG W5 O39 SINGLE n 1.74 0.03 1.74 0.03 +KEG W6 O8 SINGLE n 1.74 0.03 1.74 0.03 +KEG W6 O18 SINGLE n 1.74 0.03 1.74 0.03 +KEG W6 O24 SINGLE n 1.74 0.03 1.74 0.03 +KEG W6 O32 SINGLE n 1.74 0.03 1.74 0.03 +KEG W6 O36 SINGLE n 1.74 0.03 1.74 0.03 +KEG W6 O40 SINGLE n 1.74 0.03 1.74 0.03 +KEG W7 O9 SINGLE n 1.74 0.03 1.74 0.03 +KEG W7 O19 SINGLE n 1.74 0.03 1.74 0.03 +KEG W7 O29 SINGLE n 1.74 0.03 1.74 0.03 +KEG W7 O33 SINGLE n 1.74 0.03 1.74 0.03 +KEG W7 O41 SINGLE n 1.74 0.03 1.74 0.03 +KEG W7 O43 SINGLE n 1.74 0.03 1.74 0.03 +KEG W8 O10 SINGLE n 1.74 0.03 1.74 0.03 +KEG W8 O19 SINGLE n 1.74 0.03 1.74 0.03 +KEG W8 O30 SINGLE n 1.74 0.03 1.74 0.03 +KEG W8 O34 SINGLE n 1.74 0.03 1.74 0.03 +KEG W8 O41 SINGLE n 1.74 0.03 1.74 0.03 +KEG W8 O44 SINGLE n 1.74 0.03 1.74 0.03 +KEG W9 O11 SINGLE n 1.74 0.03 1.74 0.03 +KEG W9 O17 SINGLE n 1.74 0.03 1.74 0.03 +KEG W9 O27 SINGLE n 1.74 0.03 1.74 0.03 +KEG W9 O35 SINGLE n 1.74 0.03 1.74 0.03 +KEG W9 O42 SINGLE n 1.74 0.03 1.74 0.03 +KEG W9 O45 SINGLE n 1.74 0.03 1.74 0.03 +KEG W10 O12 SINGLE n 1.74 0.03 1.74 0.03 +KEG W10 O18 SINGLE n 1.74 0.03 1.74 0.03 +KEG W10 O28 SINGLE n 1.74 0.03 1.74 0.03 +KEG W10 O36 SINGLE n 1.74 0.03 1.74 0.03 +KEG W10 O42 SINGLE n 1.74 0.03 1.74 0.03 +KEG W10 O46 SINGLE n 1.74 0.03 1.74 0.03 +KEG W11 O13 SINGLE n 1.74 0.03 1.74 0.03 +KEG W11 O19 SINGLE n 1.74 0.03 1.74 0.03 +KEG W11 O39 SINGLE n 1.74 0.03 1.74 0.03 +KEG W11 O40 SINGLE n 1.74 0.03 1.74 0.03 +KEG W11 O43 SINGLE n 1.74 0.03 1.74 0.03 +KEG W11 O44 SINGLE n 1.74 0.03 1.74 0.03 +KEG W12 O14 SINGLE n 1.74 0.03 1.74 0.03 +KEG W12 O21 SINGLE n 1.74 0.03 1.74 0.03 +KEG W12 O37 SINGLE n 1.74 0.03 1.74 0.03 +KEG W12 O38 SINGLE n 1.74 0.03 1.74 0.03 +KEG W12 O45 SINGLE n 1.74 0.03 1.74 0.03 +KEG W12 O46 SINGLE n 1.74 0.03 1.74 0.03 +KEG P1 O17 DOUBLE n 1.538 0.0200 1.538 0.0200 +KEG P1 O18 SINGLE n 1.538 0.0200 1.538 0.0200 +KEG P1 O19 SINGLE n 1.538 0.0200 1.538 0.0200 +KEG P1 O21 SINGLE n 1.538 0.0200 1.538 0.0200 loop_ _chem_comp_angle.comp_id @@ -250,315 +298,240 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -KEG O14 W12 O37 102.958 3.000 -KEG O14 W12 O38 100.177 3.000 -KEG O14 W12 O46 105.829 3.000 -KEG O14 W12 O21 158.111 3.000 -KEG O14 W12 O45 102.286 3.000 -KEG O37 W12 O38 87.709 3.000 -KEG O37 W12 O46 151.154 3.000 -KEG O38 W12 O46 85.495 3.000 -KEG O21 W12 O45 96.551 3.000 -KEG O37 W12 O21 63.701 3.000 -KEG O38 W12 O21 63.647 3.000 -KEG O46 W12 O21 88.274 3.000 -KEG O37 W12 O45 95.896 3.000 -KEG O38 W12 O45 155.797 3.000 -KEG O46 W12 O45 79.840 3.000 -KEG W12 O37 W3 120.000 3.000 -KEG O37 W3 O25 80.338 3.000 -KEG O37 W3 O5 109.499 3.000 -KEG O37 W3 O21 59.445 3.000 -KEG O37 W3 O31 84.290 3.000 -KEG O37 W3 O33 149.697 3.000 -KEG O25 W3 O5 109.451 3.000 -KEG O21 W3 O31 62.346 3.000 -KEG O21 W3 O33 91.229 3.000 -KEG O31 W3 O33 88.576 3.000 -KEG O25 W3 O21 85.799 3.000 -KEG O5 W3 O21 160.225 3.000 -KEG O25 W3 O31 148.110 3.000 -KEG O5 W3 O31 101.970 3.000 -KEG O25 W3 O33 90.783 3.000 -KEG O5 W3 O33 100.787 3.000 -KEG W3 O25 W1 120.000 3.000 -KEG W12 O38 W4 120.000 3.000 -KEG O38 W4 O31 87.232 3.000 -KEG O38 W4 O26 82.015 3.000 -KEG O38 W4 O6 105.188 3.000 -KEG O38 W4 O21 60.906 3.000 -KEG O38 W4 O34 150.988 3.000 -KEG O31 W4 O26 149.671 3.000 -KEG O31 W4 O6 102.471 3.000 -KEG O26 W4 O6 107.694 3.000 -KEG O21 W4 O34 90.892 3.000 -KEG O31 W4 O21 63.893 3.000 -KEG O26 W4 O21 86.193 3.000 -KEG O6 W4 O21 159.499 3.000 -KEG O31 W4 O34 85.859 3.000 -KEG O26 W4 O34 89.946 3.000 -KEG O6 W4 O34 103.815 3.000 -KEG W4 O31 W3 120.000 3.000 -KEG W4 O26 W2 120.000 3.000 -KEG W12 O46 W10 120.000 3.000 -KEG O46 W10 O12 144.000 3.000 -KEG O46 W10 O28 90.000 3.000 -KEG O46 W10 O42 90.000 3.000 -KEG O46 W10 O36 144.000 3.000 -KEG O46 W10 O18 72.000 3.000 -KEG O12 W10 O28 90.000 3.000 -KEG O12 W10 O42 90.000 3.000 -KEG O28 W10 O42 180.000 3.000 -KEG O12 W10 O36 72.000 3.000 -KEG O28 W10 O36 90.000 3.000 -KEG O42 W10 O36 90.000 3.000 -KEG O12 W10 O18 144.000 3.000 -KEG O28 W10 O18 90.000 3.000 -KEG O42 W10 O18 90.000 3.000 -KEG O36 W10 O18 72.000 3.000 -KEG W10 O28 W2 120.000 3.000 -KEG W10 O42 W9 120.000 3.000 -KEG O42 W9 O45 90.371 3.000 -KEG O42 W9 O27 149.979 3.000 -KEG O42 W9 O35 99.772 3.000 -KEG O42 W9 O11 100.896 3.000 -KEG O42 W9 O17 91.199 3.000 -KEG O45 W9 O27 79.382 3.000 -KEG O45 W9 O35 149.966 3.000 -KEG O27 W9 O35 77.808 3.000 -KEG O45 W9 O11 105.042 3.000 -KEG O27 W9 O11 108.986 3.000 -KEG O35 W9 O11 100.702 3.000 -KEG O45 W9 O17 90.406 3.000 -KEG O27 W9 O17 61.050 3.000 -KEG O35 W9 O17 61.413 3.000 -KEG O11 W9 O17 160.161 3.000 -KEG W9 O45 W12 120.000 3.000 -KEG W9 O27 W1 120.000 3.000 -KEG W9 O35 W5 120.000 3.000 -KEG W10 O36 W6 120.000 3.000 -KEG O36 W6 O8 98.745 3.000 -KEG O36 W6 O24 87.716 3.000 -KEG O36 W6 O32 92.724 3.000 -KEG O36 W6 O40 161.280 3.000 -KEG O36 W6 O18 64.181 3.000 -KEG O8 W6 O24 105.242 3.000 -KEG O8 W6 O32 99.850 3.000 -KEG O24 W6 O32 154.543 3.000 -KEG O8 W6 O40 99.869 3.000 -KEG O24 W6 O40 89.314 3.000 -KEG O32 W6 O40 82.161 3.000 -KEG O8 W6 O18 157.310 3.000 -KEG O24 W6 O18 61.446 3.000 -KEG O32 W6 O18 95.979 3.000 -KEG O40 W6 O18 98.303 3.000 -KEG W6 O24 W2 120.000 3.000 -KEG W6 O32 W5 120.000 3.000 -KEG W6 O40 W11 120.000 3.000 -KEG O40 W11 O13 104.652 3.000 -KEG O40 W11 O19 89.595 3.000 -KEG O40 W11 O39 95.955 3.000 -KEG O40 W11 O43 151.743 3.000 -KEG O40 W11 O44 83.083 3.000 -KEG O13 W11 O19 159.638 3.000 -KEG O13 W11 O39 101.893 3.000 -KEG O19 W11 O39 90.781 3.000 -KEG O13 W11 O43 103.545 3.000 -KEG O19 W11 O43 62.699 3.000 -KEG O39 W11 O43 79.962 3.000 -KEG O13 W11 O44 102.904 3.000 -KEG O19 W11 O44 63.853 3.000 -KEG O39 W11 O44 154.590 3.000 -KEG O43 W11 O44 88.920 3.000 -KEG W11 O19 P1 120.000 3.000 -KEG W11 O19 W7 120.000 3.000 -KEG W11 O19 W8 120.000 3.000 -KEG W7 O19 W8 120.000 3.000 -KEG P1 O19 W7 120.000 3.000 -KEG P1 O19 W8 120.000 3.000 -KEG O19 P1 O21 109.500 3.000 -KEG O19 P1 O18 109.500 3.000 -KEG O19 P1 O17 109.500 3.000 -KEG O21 P1 O18 109.500 3.000 -KEG O21 P1 O17 109.500 3.000 -KEG O18 P1 O17 109.500 3.000 -KEG P1 O21 W3 120.000 3.000 -KEG P1 O21 W4 120.000 3.000 -KEG P1 O21 W12 120.000 3.000 -KEG W3 O21 W4 120.000 3.000 -KEG W3 O21 W12 120.000 3.000 -KEG W4 O21 W12 120.000 3.000 -KEG P1 O18 W2 120.000 3.000 -KEG P1 O18 W6 120.000 3.000 -KEG P1 O18 W10 120.000 3.000 -KEG W2 O18 W6 120.000 3.000 -KEG W2 O18 W10 120.000 3.000 -KEG W6 O18 W10 120.000 3.000 -KEG P1 O17 W1 120.000 3.000 -KEG P1 O17 W5 120.000 3.000 -KEG P1 O17 W9 120.000 3.000 -KEG W1 O17 W5 120.000 3.000 -KEG W1 O17 W9 120.000 3.000 -KEG W5 O17 W9 120.000 3.000 -KEG W11 O39 W5 120.000 3.000 -KEG O39 W5 O23 92.217 3.000 -KEG O39 W5 O7 103.298 3.000 -KEG O39 W5 O17 96.840 3.000 -KEG O39 W5 O32 82.212 3.000 -KEG O39 W5 O35 152.883 3.000 -KEG O23 W5 O7 103.937 3.000 -KEG O17 W5 O32 80.557 3.000 -KEG O17 W5 O35 61.684 3.000 -KEG O32 W5 O35 78.189 3.000 -KEG O23 W5 O17 67.669 3.000 -KEG O7 W5 O17 158.580 3.000 -KEG O23 W5 O32 146.884 3.000 -KEG O7 W5 O32 109.123 3.000 -KEG O23 W5 O35 94.031 3.000 -KEG O7 W5 O35 100.736 3.000 -KEG W5 O23 W1 120.000 3.000 -KEG W11 O43 W7 120.000 3.000 -KEG O43 W7 O9 90.000 3.000 -KEG O43 W7 O33 180.000 3.000 -KEG O43 W7 O29 90.000 3.000 -KEG O43 W7 O19 90.000 3.000 -KEG O43 W7 O41 90.000 3.000 -KEG O9 W7 O33 90.000 3.000 -KEG O9 W7 O29 144.000 3.000 -KEG O33 W7 O29 90.000 3.000 -KEG O19 W7 O41 72.000 3.000 -KEG O9 W7 O19 144.000 3.000 -KEG O33 W7 O19 90.000 3.000 -KEG O29 W7 O19 72.000 3.000 -KEG O9 W7 O41 72.000 3.000 -KEG O33 W7 O41 90.000 3.000 -KEG O29 W7 O41 144.000 3.000 -KEG W7 O33 W3 120.000 3.000 -KEG W7 O29 W1 120.000 3.000 -KEG O29 W1 O1 90.000 3.000 -KEG O29 W1 O17 90.000 3.000 -KEG O29 W1 O23 90.000 3.000 -KEG O29 W1 O25 90.000 3.000 -KEG O29 W1 O27 180.000 3.000 -KEG O17 W1 O23 90.000 3.000 -KEG O17 W1 O25 90.000 3.000 -KEG O23 W1 O25 180.000 3.000 -KEG O17 W1 O27 90.000 3.000 -KEG O23 W1 O27 90.000 3.000 -KEG O25 W1 O27 90.000 3.000 -KEG O1 W1 O17 180.000 3.000 -KEG O1 W1 O23 90.000 3.000 -KEG O1 W1 O25 90.000 3.000 -KEG O1 W1 O27 90.000 3.000 -KEG W11 O44 W8 120.000 3.000 -KEG O44 W8 O10 97.507 3.000 -KEG O44 W8 O34 157.880 3.000 -KEG O44 W8 O41 93.100 3.000 -KEG O44 W8 O30 87.143 3.000 -KEG O44 W8 O19 66.908 3.000 -KEG O10 W8 O34 103.547 3.000 -KEG O10 W8 O41 101.245 3.000 -KEG O34 W8 O41 89.418 3.000 -KEG O10 W8 O30 104.382 3.000 -KEG O34 W8 O30 81.187 3.000 -KEG O41 W8 O30 154.118 3.000 -KEG O10 W8 O19 157.376 3.000 -KEG O34 W8 O19 94.556 3.000 -KEG O41 W8 O19 65.039 3.000 -KEG O30 W8 O19 91.574 3.000 -KEG W8 O34 W4 120.000 3.000 -KEG W8 O41 W7 120.000 3.000 -KEG W8 O30 W2 120.000 3.000 -KEG O30 W2 O2 90.000 3.000 -KEG O30 W2 O18 90.000 3.000 -KEG O30 W2 O24 90.000 3.000 -KEG O30 W2 O26 90.000 3.000 -KEG O30 W2 O28 180.000 3.000 -KEG O18 W2 O24 60.000 3.000 -KEG O18 W2 O26 120.000 3.000 -KEG O24 W2 O26 180.000 3.000 -KEG O18 W2 O28 90.000 3.000 -KEG O24 W2 O28 90.000 3.000 -KEG O26 W2 O28 90.000 3.000 -KEG O2 W2 O18 180.000 3.000 -KEG O2 W2 O24 120.000 3.000 -KEG O2 W2 O26 60.000 3.000 -KEG O2 W2 O28 90.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -KEG var_1 O14 W12 O21 P1 172.781 20.000 1 -KEG var_2 O14 W12 O45 W9 -158.180 20.000 1 -KEG var_3 O14 W12 O37 W3 154.100 20.000 1 -KEG var_4 W12 O37 W3 O5 -154.684 20.000 1 -KEG var_5 O37 W3 O21 P1 130.825 20.000 1 -KEG var_6 O37 W3 O31 W4 56.828 20.000 1 -KEG var_7 O37 W3 O33 W7 32.459 20.000 1 -KEG var_8 O37 W3 O25 W1 -100.282 20.000 1 -KEG var_9 O14 W12 O38 W4 -159.222 20.000 1 -KEG var_10 W12 O38 W4 O6 158.636 20.000 1 -KEG var_11 O38 W4 O21 P1 -128.002 20.000 1 -KEG var_12 O38 W4 O34 W8 -25.171 20.000 1 -KEG var_13 O38 W4 O31 W3 -57.217 20.000 1 -KEG var_14 O38 W4 O26 W2 107.138 20.000 1 -KEG var_15 O14 W12 O46 W10 159.876 20.000 1 -KEG var_16 W12 O46 W10 O42 0.000 20.000 1 -KEG var_17 W2 O18 W10 O28 0.000 20.000 1 -KEG var_18 W2 O28 W10 O36 0.000 20.000 1 -KEG var_19 W9 O42 W10 O46 0.000 20.000 1 -KEG var_20 W10 O42 W9 O11 -162.006 20.000 1 -KEG var_21 O42 W9 O17 P1 -41.019 20.000 1 -KEG var_22 O42 W9 O45 W12 57.488 20.000 1 -KEG var_23 O42 W9 O27 W1 33.179 20.000 1 -KEG var_24 O42 W9 O35 W5 -93.650 20.000 1 -KEG var_25 W6 O36 W10 O28 0.000 20.000 1 -KEG var_26 W10 O36 W6 O40 -39.659 20.000 1 -KEG var_27 O36 W6 O18 P1 -123.955 20.000 1 -KEG var_28 O36 W6 O24 W2 -45.781 20.000 1 -KEG var_29 O36 W6 O32 W5 94.933 20.000 1 -KEG var_30 O36 W6 O40 W11 -14.693 20.000 1 -KEG var_31 W6 O40 W11 O44 94.649 20.000 1 -KEG var_32 O40 W11 O19 P1 -43.340 20.000 1 -KEG var_33 W11 O19 P1 O17 -55.598 20.000 1 -KEG var_34 O19 P1 O21 W3 56.012 20.000 1 -KEG var_35 O19 P1 O18 W2 68.586 20.000 1 -KEG var_36 O19 P1 O17 W1 -65.510 20.000 1 -KEG var_37 O40 W11 O39 W5 51.514 20.000 1 -KEG var_38 W11 O39 W5 O7 -155.897 20.000 1 -KEG var_39 O39 W5 O17 P1 -22.147 20.000 1 -KEG var_40 O39 W5 O32 W6 62.449 20.000 1 -KEG var_41 O39 W5 O35 W9 48.521 20.000 1 -KEG var_42 O39 W5 O23 W1 -109.497 20.000 1 -KEG var_43 O40 W11 O43 W7 5.933 20.000 1 -KEG var_44 W11 O43 W7 O19 0.000 20.000 1 -KEG var_45 W11 O19 W7 O41 0.000 20.000 1 -KEG var_46 W8 O41 W7 O19 0.000 20.000 1 -KEG var_47 W3 O33 W7 O19 0.000 20.000 1 -KEG var_48 W1 O29 W7 O33 0.000 20.000 1 -KEG var_49 W7 O29 W1 O17 0.000 20.000 1 -KEG var_50 W5 O17 W1 O27 0.000 20.000 1 -KEG var_51 W5 O23 W1 O29 0.000 20.000 1 -KEG var_52 W3 O25 W1 O17 0.000 20.000 1 -KEG var_53 W9 O27 W1 O17 0.000 20.000 1 -KEG var_54 O40 W11 O44 W8 -119.522 20.000 1 -KEG var_55 W11 O44 W8 O30 120.084 20.000 1 -KEG var_56 O44 W8 O19 W11 -13.088 20.000 1 -KEG var_57 O44 W8 O34 W4 2.832 20.000 1 -KEG var_58 O44 W8 O41 W7 62.497 20.000 1 -KEG var_59 O44 W8 O30 W2 -92.945 20.000 1 -KEG var_60 W8 O30 W2 O18 0.000 20.000 1 -KEG var_61 W6 O18 W2 O28 0.000 20.000 1 -KEG var_62 W6 O24 W2 O30 0.000 20.000 1 -KEG var_63 W4 O26 W2 O18 0.000 20.000 1 -KEG var_64 W10 O28 W2 O18 0.000 20.000 1 +KEG W1 O17 W5 109.47 5.0 +KEG W1 O17 W9 109.47 5.0 +KEG W1 O17 P1 109.47 5.0 +KEG W1 O23 W5 109.47 5.0 +KEG W1 O25 W3 109.47 5.0 +KEG W1 O27 W9 109.47 5.0 +KEG W1 O29 W7 109.47 5.0 +KEG W2 O18 W6 109.47 5.0 +KEG W2 O18 W10 109.47 5.0 +KEG W2 O18 P1 109.47 5.0 +KEG W2 O24 W6 109.47 5.0 +KEG W2 O26 W4 109.47 5.0 +KEG W2 O28 W10 109.47 5.0 +KEG W2 O30 W8 109.47 5.0 +KEG W3 O21 W4 109.47 5.0 +KEG W3 O21 W12 109.47 5.0 +KEG W3 O21 P1 109.47 5.0 +KEG W3 O31 W4 109.47 5.0 +KEG W3 O33 W7 109.47 5.0 +KEG W3 O37 W12 109.47 5.0 +KEG W4 O21 W12 109.47 5.0 +KEG W4 O21 P1 109.47 5.0 +KEG W4 O34 W8 109.47 5.0 +KEG W4 O38 W12 109.47 5.0 +KEG W5 O17 W9 109.47 5.0 +KEG W5 O17 P1 109.47 5.0 +KEG W5 O32 W6 109.47 5.0 +KEG W5 O35 W9 109.47 5.0 +KEG W5 O39 W11 109.47 5.0 +KEG W6 O18 W10 109.47 5.0 +KEG W6 O18 P1 109.47 5.0 +KEG W6 O36 W10 109.47 5.0 +KEG W6 O40 W11 109.47 5.0 +KEG W7 O19 W8 109.47 5.0 +KEG W7 O19 W11 109.47 5.0 +KEG W7 O19 P1 109.47 5.0 +KEG W7 O41 W8 109.47 5.0 +KEG W7 O43 W11 109.47 5.0 +KEG W8 O19 W11 109.47 5.0 +KEG W8 O19 P1 109.47 5.0 +KEG W8 O44 W11 109.47 5.0 +KEG W9 O17 P1 109.47 5.0 +KEG W9 O42 W10 109.47 5.0 +KEG W9 O45 W12 109.47 5.0 +KEG W10 O18 P1 109.47 5.0 +KEG W10 O46 W12 109.47 5.0 +KEG W11 O19 P1 109.47 5.0 +KEG W12 O21 P1 109.47 5.0 +KEG O17 P1 O18 109.433 3.00 +KEG O17 P1 O19 109.433 3.00 +KEG O17 P1 O21 109.433 3.00 +KEG O18 P1 O19 109.433 3.00 +KEG O18 P1 O21 109.433 3.00 +KEG O19 P1 O21 109.433 3.00 +KEG O1 W1 O17 168.94 8.32 +KEG O1 W1 O23 89.68 7.0 +KEG O1 W1 O25 89.68 7.0 +KEG O1 W1 O27 89.68 7.0 +KEG O1 W1 O29 89.68 7.0 +KEG O17 W1 O23 89.68 7.0 +KEG O17 W1 O25 89.68 7.0 +KEG O17 W1 O27 89.68 7.0 +KEG O17 W1 O29 89.68 7.0 +KEG O23 W1 O25 168.94 8.32 +KEG O23 W1 O27 89.68 7.0 +KEG O23 W1 O29 89.68 7.0 +KEG O25 W1 O27 89.68 7.0 +KEG O25 W1 O29 89.68 7.0 +KEG O27 W1 O29 168.32 7.43 +KEG O12 W10 O18 168.94 8.32 +KEG O12 W10 O28 89.68 7.0 +KEG O12 W10 O36 89.68 7.0 +KEG O12 W10 O42 89.68 7.0 +KEG O12 W10 O46 89.68 7.0 +KEG O18 W10 O28 89.68 7.0 +KEG O18 W10 O36 89.68 7.0 +KEG O18 W10 O42 89.68 7.0 +KEG O18 W10 O46 89.68 7.0 +KEG O28 W10 O36 89.68 7.0 +KEG O28 W10 O42 168.94 8.32 +KEG O28 W10 O46 89.68 7.0 +KEG O36 W10 O42 89.68 7.0 +KEG O36 W10 O46 168.32 7.43 +KEG O42 W10 O46 89.68 7.0 +KEG O13 W11 O19 168.94 8.32 +KEG O13 W11 O39 89.68 7.0 +KEG O13 W11 O40 89.68 7.0 +KEG O13 W11 O43 89.68 7.0 +KEG O13 W11 O44 89.68 7.0 +KEG O19 W11 O39 89.68 7.0 +KEG O19 W11 O40 89.68 7.0 +KEG O19 W11 O43 89.68 7.0 +KEG O19 W11 O44 89.68 7.0 +KEG O39 W11 O40 89.68 7.0 +KEG O39 W11 O43 89.68 7.0 +KEG O39 W11 O44 168.94 8.32 +KEG O40 W11 O43 168.32 7.43 +KEG O40 W11 O44 89.68 7.0 +KEG O43 W11 O44 89.68 7.0 +KEG O14 W12 O21 168.94 8.32 +KEG O14 W12 O37 89.68 7.0 +KEG O14 W12 O38 89.68 7.0 +KEG O14 W12 O45 89.68 7.0 +KEG O14 W12 O46 89.68 7.0 +KEG O21 W12 O37 89.68 7.0 +KEG O21 W12 O38 89.68 7.0 +KEG O21 W12 O45 89.68 7.0 +KEG O21 W12 O46 89.68 7.0 +KEG O37 W12 O38 89.68 7.0 +KEG O37 W12 O45 89.68 7.0 +KEG O37 W12 O46 168.94 8.32 +KEG O38 W12 O45 168.32 7.43 +KEG O38 W12 O46 89.68 7.0 +KEG O45 W12 O46 89.68 7.0 +KEG O2 W2 O18 168.94 8.32 +KEG O2 W2 O24 89.68 7.0 +KEG O2 W2 O26 89.68 7.0 +KEG O2 W2 O28 89.68 7.0 +KEG O2 W2 O30 89.68 7.0 +KEG O18 W2 O24 89.68 7.0 +KEG O18 W2 O26 89.68 7.0 +KEG O18 W2 O28 89.68 7.0 +KEG O18 W2 O30 89.68 7.0 +KEG O24 W2 O26 168.94 8.32 +KEG O24 W2 O28 89.68 7.0 +KEG O24 W2 O30 89.68 7.0 +KEG O26 W2 O28 89.68 7.0 +KEG O26 W2 O30 89.68 7.0 +KEG O28 W2 O30 168.32 7.43 +KEG O5 W3 O21 168.94 8.32 +KEG O5 W3 O25 89.68 7.0 +KEG O5 W3 O31 89.68 7.0 +KEG O5 W3 O33 89.68 7.0 +KEG O5 W3 O37 89.68 7.0 +KEG O21 W3 O25 89.68 7.0 +KEG O21 W3 O31 89.68 7.0 +KEG O21 W3 O33 89.68 7.0 +KEG O21 W3 O37 89.68 7.0 +KEG O25 W3 O31 168.94 8.32 +KEG O25 W3 O33 89.68 7.0 +KEG O25 W3 O37 89.68 7.0 +KEG O31 W3 O33 89.68 7.0 +KEG O31 W3 O37 89.68 7.0 +KEG O33 W3 O37 168.32 7.43 +KEG O6 W4 O21 168.94 8.32 +KEG O6 W4 O26 89.68 7.0 +KEG O6 W4 O31 89.68 7.0 +KEG O6 W4 O34 89.68 7.0 +KEG O6 W4 O38 89.68 7.0 +KEG O21 W4 O26 89.68 7.0 +KEG O21 W4 O31 89.68 7.0 +KEG O21 W4 O34 89.68 7.0 +KEG O21 W4 O38 89.68 7.0 +KEG O26 W4 O31 168.94 8.32 +KEG O26 W4 O34 89.68 7.0 +KEG O26 W4 O38 89.68 7.0 +KEG O31 W4 O34 89.68 7.0 +KEG O31 W4 O38 89.68 7.0 +KEG O34 W4 O38 168.32 7.43 +KEG O7 W5 O17 168.94 8.32 +KEG O7 W5 O23 89.68 7.0 +KEG O7 W5 O32 89.68 7.0 +KEG O7 W5 O35 89.68 7.0 +KEG O7 W5 O39 89.68 7.0 +KEG O17 W5 O23 89.68 7.0 +KEG O17 W5 O32 89.68 7.0 +KEG O17 W5 O35 89.68 7.0 +KEG O17 W5 O39 89.68 7.0 +KEG O23 W5 O32 168.94 8.32 +KEG O23 W5 O35 89.68 7.0 +KEG O23 W5 O39 89.68 7.0 +KEG O32 W5 O35 89.68 7.0 +KEG O32 W5 O39 89.68 7.0 +KEG O35 W5 O39 168.32 7.43 +KEG O8 W6 O18 168.94 8.32 +KEG O8 W6 O24 89.68 7.0 +KEG O8 W6 O32 89.68 7.0 +KEG O8 W6 O36 89.68 7.0 +KEG O8 W6 O40 89.68 7.0 +KEG O18 W6 O24 89.68 7.0 +KEG O18 W6 O32 89.68 7.0 +KEG O18 W6 O36 89.68 7.0 +KEG O18 W6 O40 89.68 7.0 +KEG O24 W6 O32 168.94 8.32 +KEG O24 W6 O36 89.68 7.0 +KEG O24 W6 O40 89.68 7.0 +KEG O32 W6 O36 89.68 7.0 +KEG O32 W6 O40 89.68 7.0 +KEG O36 W6 O40 168.32 7.43 +KEG O9 W7 O19 168.94 8.32 +KEG O9 W7 O29 89.68 7.0 +KEG O9 W7 O33 89.68 7.0 +KEG O9 W7 O41 89.68 7.0 +KEG O9 W7 O43 89.68 7.0 +KEG O19 W7 O29 89.68 7.0 +KEG O19 W7 O33 89.68 7.0 +KEG O19 W7 O41 89.68 7.0 +KEG O19 W7 O43 89.68 7.0 +KEG O29 W7 O33 89.68 7.0 +KEG O29 W7 O41 168.94 8.32 +KEG O29 W7 O43 89.68 7.0 +KEG O33 W7 O41 89.68 7.0 +KEG O33 W7 O43 168.32 7.43 +KEG O41 W7 O43 89.68 7.0 +KEG O10 W8 O19 168.94 8.32 +KEG O10 W8 O30 89.68 7.0 +KEG O10 W8 O34 89.68 7.0 +KEG O10 W8 O41 89.68 7.0 +KEG O10 W8 O44 89.68 7.0 +KEG O19 W8 O30 89.68 7.0 +KEG O19 W8 O34 89.68 7.0 +KEG O19 W8 O41 89.68 7.0 +KEG O19 W8 O44 89.68 7.0 +KEG O30 W8 O34 89.68 7.0 +KEG O30 W8 O41 168.94 8.32 +KEG O30 W8 O44 89.68 7.0 +KEG O34 W8 O41 89.68 7.0 +KEG O34 W8 O44 168.32 7.43 +KEG O41 W8 O44 89.68 7.0 +KEG O11 W9 O17 168.94 8.32 +KEG O11 W9 O27 89.68 7.0 +KEG O11 W9 O35 89.68 7.0 +KEG O11 W9 O42 89.68 7.0 +KEG O11 W9 O45 89.68 7.0 +KEG O17 W9 O27 89.68 7.0 +KEG O17 W9 O35 89.68 7.0 +KEG O17 W9 O42 89.68 7.0 +KEG O17 W9 O45 89.68 7.0 +KEG O27 W9 O35 89.68 7.0 +KEG O27 W9 O42 168.94 8.32 +KEG O27 W9 O45 89.68 7.0 +KEG O35 W9 O42 89.68 7.0 +KEG O35 W9 O45 168.32 7.43 +KEG O42 W9 O45 89.68 7.0 loop_ _chem_comp_chir.comp_id @@ -568,16 +541,15 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -KEG chir_01 O17 W1 W5 W9 positiv . . . . . -KEG chir_02 O18 W2 W6 W10 negativ . . . . . -KEG chir_03 O19 W7 W8 W11 positiv . . . . . -KEG chir_04 O21 W3 W4 W12 negativ . . . . . -KEG chir_05 W1 O29 O27 O17 cross4 O23 O1 O25 . . -KEG chir_06 W2 O30 O28 O18 cross6 O24 . O2 O26 . -KEG chir_07 W7 O33 O43 O19 cross5 O41 O9 . O29 . -KEG chir_08 W10 O42 O28 O36 cross5 O12 . O46 O18 . +KEG chir_1 P1 O18 O19 O21 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KEG acedrg 311 'dictionary generator' +KEG 'acedrg_database' 12 'data source' +KEG rdkit 2019.09.1 'Chemoinformatics tool' +KEG servalcat 0.4.93 'optimization tool' +KEG metalCoord 0.1.63 'metal coordination analysis' diff --git a/k/KHK.cif b/k/KHK.cif new file mode 100644 index 000000000..dfa6b3fcc --- /dev/null +++ b/k/KHK.cif @@ -0,0 +1,770 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +KHK KHK "Ruthenium (bis-(phenanthroline)) (11-nitro-dipyridophenazine)" NON-POLYMER 78 53 . + +data_comp_KHK +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +KHK RU19 RU19 RU RU 0.00 15.232 -24.320 -10.588 +KHK C13 C13 C CR16 0 19.091 -23.756 -12.559 +KHK C17 C17 C CR66 0 15.383 -21.885 -11.985 +KHK C22 C22 C CR16 0 12.944 -20.726 -11.566 +KHK C26 C26 C CR16 0 11.395 -25.668 -8.939 +KHK C11 C11 C CR66 0 17.659 -21.893 -12.998 +KHK C14 C14 C CR16 0 18.062 -24.303 -11.782 +KHK C41 C41 C CR16 0 13.918 -27.044 -14.329 +KHK C23 C23 C CR16 0 13.846 -20.063 -12.353 +KHK C25 C25 C CR16 0 12.446 -25.445 -9.838 +KHK C01 C01 C CR6 0 18.695 -16.969 -16.314 +KHK C02 C02 C CR16 0 17.449 -16.345 -16.118 +KHK C03 C03 C CR16 0 16.505 -16.957 -15.341 +KHK C04 C04 C CR16 0 18.989 -18.181 -15.743 +KHK C05 C05 C CR66 0 18.031 -18.840 -14.933 +KHK C06 C06 C CR66 0 16.765 -18.215 -14.728 +KHK C08 C08 C CR66 0 17.379 -20.600 -13.621 +KHK C09 C09 C CR66 0 16.111 -19.975 -13.417 +KHK C12 C12 C CR16 0 18.886 -22.547 -13.168 +KHK C16 C16 C CR66 0 16.679 -22.525 -12.194 +KHK C18 C18 C CR66 0 15.104 -20.633 -12.585 +KHK C21 C21 C CR16 0 13.310 -21.961 -11.014 +KHK C27 C27 C CR16 0 11.510 -25.198 -7.670 +KHK C28 C28 C CR66 0 13.675 -24.325 -8.253 +KHK C29 C29 C CR66 0 12.666 -24.503 -7.283 +KHK C30 C30 C CR16 0 12.855 -23.981 -5.964 +KHK C31 C31 C CR16 0 13.976 -23.322 -5.632 +KHK C32 C32 C CR66 0 15.026 -23.116 -6.582 +KHK C33 C33 C CR16 0 16.212 -22.433 -6.274 +KHK C34 C34 C CR16 0 17.169 -22.273 -7.224 +KHK C35 C35 C CR16 0 16.943 -22.801 -8.502 +KHK C36 C36 C CR66 0 14.883 -23.614 -7.894 +KHK C39 C39 C CR16 0 13.876 -24.899 -13.311 +KHK C40 C40 C CR16 0 13.524 -25.746 -14.371 +KHK C42 C42 C CR66 0 14.665 -27.514 -13.238 +KHK C43 C43 C CR66 0 14.975 -26.592 -12.215 +KHK C44 C44 C CR16 0 15.114 -28.868 -13.127 +KHK C45 C45 C CR16 0 15.826 -29.280 -12.067 +KHK C46 C46 C CR66 0 16.164 -28.382 -11.006 +KHK C47 C47 C CR66 0 15.743 -27.037 -11.072 +KHK C49 C49 C CR16 0 16.907 -28.773 -9.881 +KHK C50 C50 C CR16 0 17.193 -27.869 -8.910 +KHK C51 C51 C CR16 0 16.734 -26.553 -9.058 +KHK N07 N07 N NRD6 0 18.323 -20.036 -14.370 +KHK N10 N10 N NRD6 0 15.814 -18.800 -13.964 +KHK N15 N15 N NRD6 1 16.886 -23.721 -11.596 +KHK N20 N20 N NRD6 1 14.487 -22.538 -11.207 +KHK N24 N24 N NRD6 1 13.558 -24.796 -9.523 +KHK N37 N37 N NRD6 1 15.842 -23.453 -8.844 +KHK N38 N38 N NRD6 1 14.579 -25.293 -12.259 +KHK N48 N48 N NRD6 1 16.030 -26.133 -10.098 +KHK N74 N74 N NH0 1 19.713 -16.300 -17.157 +KHK O75 O75 O O 0 19.446 -15.218 -17.665 +KHK O76 O76 O OC -1 20.798 -16.843 -17.327 +KHK H55 H55 H H 0 19.907 -24.213 -12.659 +KHK H79 H79 H H 0 12.093 -20.362 -11.396 +KHK H59 H59 H H 0 10.624 -26.135 -9.210 +KHK H56 H56 H H 0 18.213 -25.134 -11.368 +KHK H68 H68 H H 0 13.693 -27.630 -15.030 +KHK H57 H57 H H 0 13.617 -19.231 -12.732 +KHK H58 H58 H H 0 12.360 -25.773 -10.716 +KHK H52 H52 H H 0 17.258 -15.513 -16.515 +KHK H53 H53 H H 0 15.670 -16.540 -15.209 +KHK H77 H77 H H 0 19.818 -18.590 -15.877 +KHK H54 H54 H H 0 19.568 -22.164 -13.694 +KHK H78 H78 H H 0 12.683 -22.409 -10.475 +KHK H60 H60 H H 0 10.817 -25.336 -7.050 +KHK H61 H61 H H 0 12.179 -24.103 -5.321 +KHK H62 H62 H H 0 14.077 -22.987 -4.757 +KHK H63 H63 H H 0 16.342 -22.087 -5.408 +KHK H64 H64 H H 0 17.968 -21.817 -7.029 +KHK H65 H65 H H 0 17.611 -22.686 -9.156 +KHK H66 H66 H H 0 13.599 -24.000 -13.347 +KHK H67 H67 H H 0 13.023 -25.419 -15.098 +KHK H69 H69 H H 0 14.904 -29.479 -13.813 +KHK H70 H70 H H 0 16.110 -30.177 -12.017 +KHK H71 H71 H H 0 17.205 -29.662 -9.803 +KHK H72 H72 H H 0 17.690 -28.119 -8.151 +KHK H73 H73 H H 0 16.937 -25.931 -8.380 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KHK C13 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +KHK C17 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +KHK C22 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +KHK C26 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +KHK C11 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +KHK C14 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +KHK C41 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +KHK C23 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +KHK C25 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +KHK C01 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(NOO){1|C<3>,1|H<1>,1|N<2>} +KHK C02 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<2>} +KHK C03 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|N<2>,1|N<3>,2|C<3>} +KHK C04 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]N)(H){1|H<1>,1|N<2>,2|C<3>} +KHK C05 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|H<1>,1|N<3>,3|C<3>} +KHK C06 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +KHK C08 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +KHK C09 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +KHK C12 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +KHK C16 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +KHK C18 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +KHK C21 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +KHK C27 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +KHK C28 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +KHK C29 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +KHK C30 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +KHK C31 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +KHK C32 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +KHK C33 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +KHK C34 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +KHK C35 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +KHK C36 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +KHK C39 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +KHK C40 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +KHK C42 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +KHK C43 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +KHK C44 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +KHK C45 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +KHK C46 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +KHK C47 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +KHK C49 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +KHK C50 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +KHK C51 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +KHK N07 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +KHK N10 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +KHK N15 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +KHK N20 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +KHK N24 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +KHK N37 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +KHK N38 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +KHK N48 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +KHK N74 N(C[6a]C[6a]2)(O)2 +KHK O75 O(NC[6a]O) +KHK O76 O(NC[6a]O) +KHK H55 H(C[6a]C[6a]2) +KHK H79 H(C[6a]C[6a]2) +KHK H59 H(C[6a]C[6a]2) +KHK H56 H(C[6a]C[6a]N[6a]) +KHK H68 H(C[6a]C[6a,6a]C[6a]) +KHK H57 H(C[6a]C[6a,6a]C[6a]) +KHK H58 H(C[6a]C[6a]N[6a]) +KHK H52 H(C[6a]C[6a]2) +KHK H53 H(C[6a]C[6a,6a]C[6a]) +KHK H77 H(C[6a]C[6a,6a]C[6a]) +KHK H54 H(C[6a]C[6a,6a]C[6a]) +KHK H78 H(C[6a]C[6a]N[6a]) +KHK H60 H(C[6a]C[6a,6a]C[6a]) +KHK H61 H(C[6a]C[6a,6a]C[6a]) +KHK H62 H(C[6a]C[6a,6a]C[6a]) +KHK H63 H(C[6a]C[6a,6a]C[6a]) +KHK H64 H(C[6a]C[6a]2) +KHK H65 H(C[6a]C[6a]N[6a]) +KHK H66 H(C[6a]C[6a]N[6a]) +KHK H67 H(C[6a]C[6a]2) +KHK H69 H(C[6a]C[6a,6a]C[6a]) +KHK H70 H(C[6a]C[6a,6a]C[6a]) +KHK H71 H(C[6a]C[6a,6a]C[6a]) +KHK H72 H(C[6a]C[6a]2) +KHK H73 H(C[6a]C[6a]N[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +KHK N38 RU19 SINGLE n 2.07 0.06 2.07 0.06 +KHK N15 RU19 SINGLE n 2.07 0.06 2.07 0.06 +KHK N20 RU19 SINGLE n 2.07 0.06 2.07 0.06 +KHK RU19 N48 SINGLE n 2.07 0.06 2.07 0.06 +KHK RU19 N24 SINGLE n 2.07 0.06 2.07 0.06 +KHK RU19 N37 SINGLE n 2.07 0.06 2.07 0.06 +KHK N74 O76 SINGLE n 1.222 0.0124 1.222 0.0124 +KHK N74 O75 DOUBLE n 1.222 0.0124 1.222 0.0124 +KHK C01 N74 SINGLE n 1.471 0.0100 1.471 0.0100 +KHK C01 C02 SINGLE y 1.402 0.0100 1.402 0.0100 +KHK C01 C04 DOUBLE y 1.368 0.0100 1.368 0.0100 +KHK C02 C03 DOUBLE y 1.366 0.0100 1.366 0.0100 +KHK C04 C05 SINGLE y 1.419 0.0100 1.419 0.0100 +KHK C03 C06 SINGLE y 1.422 0.0100 1.422 0.0100 +KHK C05 C06 SINGLE y 1.430 0.0103 1.430 0.0103 +KHK C05 N07 DOUBLE y 1.355 0.0100 1.355 0.0100 +KHK C06 N10 DOUBLE y 1.353 0.0100 1.353 0.0100 +KHK C08 N07 SINGLE y 1.329 0.0100 1.329 0.0100 +KHK C41 C40 DOUBLE y 1.357 0.0130 1.357 0.0130 +KHK C41 C42 SINGLE y 1.402 0.0145 1.402 0.0145 +KHK C39 C40 SINGLE y 1.402 0.0103 1.402 0.0103 +KHK C09 N10 SINGLE y 1.329 0.0100 1.329 0.0100 +KHK C08 C09 SINGLE y 1.425 0.0100 1.425 0.0100 +KHK C11 C08 DOUBLE y 1.460 0.0100 1.460 0.0100 +KHK C09 C18 DOUBLE y 1.460 0.0100 1.460 0.0100 +KHK C42 C44 DOUBLE y 1.430 0.0157 1.430 0.0157 +KHK C42 C43 SINGLE y 1.411 0.0106 1.411 0.0106 +KHK C39 N38 DOUBLE y 1.325 0.0104 1.325 0.0104 +KHK C44 C45 SINGLE y 1.341 0.0158 1.341 0.0158 +KHK C11 C12 SINGLE y 1.398 0.0100 1.398 0.0100 +KHK C13 C12 DOUBLE y 1.369 0.0100 1.369 0.0100 +KHK C11 C16 SINGLE y 1.416 0.0200 1.416 0.0200 +KHK C23 C18 SINGLE y 1.398 0.0100 1.398 0.0100 +KHK C17 C18 SINGLE y 1.416 0.0200 1.416 0.0200 +KHK C13 C14 SINGLE y 1.402 0.0103 1.402 0.0103 +KHK C22 C23 DOUBLE y 1.369 0.0100 1.369 0.0100 +KHK C43 N38 SINGLE y 1.358 0.0123 1.358 0.0123 +KHK C43 C47 DOUBLE y 1.445 0.0118 1.445 0.0118 +KHK C45 C46 DOUBLE y 1.430 0.0157 1.430 0.0157 +KHK C17 C16 DOUBLE y 1.452 0.0200 1.452 0.0200 +KHK C16 N15 SINGLE y 1.352 0.0100 1.352 0.0100 +KHK C17 N20 SINGLE y 1.352 0.0100 1.352 0.0100 +KHK C14 N15 DOUBLE y 1.325 0.0104 1.325 0.0104 +KHK C22 C21 SINGLE y 1.402 0.0103 1.402 0.0103 +KHK C46 C47 SINGLE y 1.411 0.0106 1.411 0.0106 +KHK C47 N48 SINGLE y 1.358 0.0123 1.358 0.0123 +KHK C21 N20 DOUBLE y 1.325 0.0104 1.325 0.0104 +KHK C46 C49 SINGLE y 1.402 0.0145 1.402 0.0145 +KHK C25 N24 SINGLE y 1.325 0.0104 1.325 0.0104 +KHK C26 C25 DOUBLE y 1.402 0.0103 1.402 0.0103 +KHK C51 N48 DOUBLE y 1.325 0.0104 1.325 0.0104 +KHK C49 C50 DOUBLE y 1.357 0.0130 1.357 0.0130 +KHK C28 N24 DOUBLE y 1.358 0.0123 1.358 0.0123 +KHK C26 C27 SINGLE y 1.357 0.0130 1.357 0.0130 +KHK C50 C51 SINGLE y 1.402 0.0103 1.402 0.0103 +KHK C35 N37 SINGLE y 1.325 0.0104 1.325 0.0104 +KHK C36 N37 DOUBLE y 1.358 0.0123 1.358 0.0123 +KHK C34 C35 DOUBLE y 1.402 0.0103 1.402 0.0103 +KHK C28 C36 SINGLE y 1.445 0.0118 1.445 0.0118 +KHK C28 C29 SINGLE y 1.411 0.0106 1.411 0.0106 +KHK C27 C29 DOUBLE y 1.402 0.0145 1.402 0.0145 +KHK C32 C36 SINGLE y 1.411 0.0106 1.411 0.0106 +KHK C29 C30 SINGLE y 1.430 0.0157 1.430 0.0157 +KHK C33 C34 SINGLE y 1.357 0.0130 1.357 0.0130 +KHK C32 C33 DOUBLE y 1.402 0.0145 1.402 0.0145 +KHK C31 C32 SINGLE y 1.430 0.0157 1.430 0.0157 +KHK C30 C31 DOUBLE y 1.341 0.0158 1.341 0.0158 +KHK C13 H55 SINGLE n 1.085 0.0150 0.941 0.0183 +KHK C22 H79 SINGLE n 1.085 0.0150 0.941 0.0183 +KHK C26 H59 SINGLE n 1.085 0.0150 0.941 0.0183 +KHK C14 H56 SINGLE n 1.085 0.0150 0.942 0.0200 +KHK C41 H68 SINGLE n 1.085 0.0150 0.941 0.0175 +KHK C23 H57 SINGLE n 1.085 0.0150 0.943 0.0165 +KHK C25 H58 SINGLE n 1.085 0.0150 0.942 0.0200 +KHK C02 H52 SINGLE n 1.085 0.0150 0.942 0.0100 +KHK C03 H53 SINGLE n 1.085 0.0150 0.943 0.0200 +KHK C04 H77 SINGLE n 1.085 0.0150 0.934 0.0100 +KHK C12 H54 SINGLE n 1.085 0.0150 0.943 0.0165 +KHK C21 H78 SINGLE n 1.085 0.0150 0.942 0.0200 +KHK C27 H60 SINGLE n 1.085 0.0150 0.941 0.0175 +KHK C30 H61 SINGLE n 1.085 0.0150 0.942 0.0181 +KHK C31 H62 SINGLE n 1.085 0.0150 0.942 0.0181 +KHK C33 H63 SINGLE n 1.085 0.0150 0.941 0.0175 +KHK C34 H64 SINGLE n 1.085 0.0150 0.941 0.0183 +KHK C35 H65 SINGLE n 1.085 0.0150 0.942 0.0200 +KHK C39 H66 SINGLE n 1.085 0.0150 0.942 0.0200 +KHK C40 H67 SINGLE n 1.085 0.0150 0.941 0.0183 +KHK C44 H69 SINGLE n 1.085 0.0150 0.942 0.0181 +KHK C45 H70 SINGLE n 1.085 0.0150 0.942 0.0181 +KHK C49 H71 SINGLE n 1.085 0.0150 0.941 0.0175 +KHK C50 H72 SINGLE n 1.085 0.0150 0.941 0.0183 +KHK C51 H73 SINGLE n 1.085 0.0150 0.942 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +KHK RU19 N38 C39 121.2295 5.0 +KHK RU19 N38 C43 121.2295 5.0 +KHK RU19 N15 C16 121.4075 5.0 +KHK RU19 N15 C14 121.4075 5.0 +KHK RU19 N20 C17 121.4075 5.0 +KHK RU19 N20 C21 121.4075 5.0 +KHK RU19 N48 C47 121.2295 5.0 +KHK RU19 N48 C51 121.2295 5.0 +KHK RU19 N24 C25 121.2295 5.0 +KHK RU19 N24 C28 121.2295 5.0 +KHK RU19 N37 C35 121.2295 5.0 +KHK RU19 N37 C36 121.2295 5.0 +KHK C12 C13 C14 118.678 1.50 +KHK C12 C13 H55 120.851 1.50 +KHK C14 C13 H55 120.472 1.50 +KHK C18 C17 C16 119.954 1.50 +KHK C18 C17 N20 122.586 1.50 +KHK C16 C17 N20 117.460 1.50 +KHK C23 C22 C21 118.678 1.50 +KHK C23 C22 H79 120.850 1.50 +KHK C21 C22 H79 120.472 1.50 +KHK C25 C26 C27 118.847 1.50 +KHK C25 C26 H59 120.469 1.50 +KHK C27 C26 H59 120.684 1.50 +KHK C08 C11 C12 121.337 1.50 +KHK C08 C11 C16 120.424 1.50 +KHK C12 C11 C16 118.239 1.50 +KHK C13 C14 N15 124.071 1.50 +KHK C13 C14 H56 118.169 1.50 +KHK N15 C14 H56 117.760 1.50 +KHK C40 C41 C42 119.906 1.50 +KHK C40 C41 H68 120.215 1.50 +KHK C42 C41 H68 119.879 1.50 +KHK C18 C23 C22 119.240 1.50 +KHK C18 C23 H57 120.369 1.50 +KHK C22 C23 H57 120.391 1.50 +KHK N24 C25 C26 124.025 1.50 +KHK N24 C25 H58 117.783 1.50 +KHK C26 C25 H58 118.192 1.50 +KHK N74 C01 C02 118.426 1.50 +KHK N74 C01 C04 118.371 1.50 +KHK C02 C01 C04 123.203 1.50 +KHK C01 C02 C03 118.670 1.50 +KHK C01 C02 H52 120.897 1.50 +KHK C03 C02 H52 120.433 1.50 +KHK C02 C03 C06 120.003 1.50 +KHK C02 C03 H53 120.010 1.50 +KHK C06 C03 H53 119.987 1.53 +KHK C01 C04 C05 120.639 1.50 +KHK C01 C04 H77 120.546 1.50 +KHK C05 C04 H77 118.816 1.50 +KHK C04 C05 C06 118.699 1.50 +KHK C04 C05 N07 119.908 1.50 +KHK C06 C05 N07 121.394 1.50 +KHK C03 C06 C05 118.787 1.50 +KHK C03 C06 N10 119.819 1.50 +KHK C05 C06 N10 121.394 1.50 +KHK N07 C08 C09 121.811 1.50 +KHK N07 C08 C11 118.567 1.50 +KHK C09 C08 C11 119.623 1.50 +KHK N10 C09 C08 121.811 1.50 +KHK N10 C09 C18 118.567 1.50 +KHK C08 C09 C18 119.623 1.50 +KHK C11 C12 C13 119.240 1.50 +KHK C11 C12 H54 120.369 1.50 +KHK C13 C12 H54 120.391 1.50 +KHK C11 C16 C17 119.954 1.50 +KHK C11 C16 N15 122.586 1.50 +KHK C17 C16 N15 117.460 1.50 +KHK C09 C18 C23 121.337 1.50 +KHK C09 C18 C17 120.424 1.50 +KHK C23 C18 C17 118.239 1.50 +KHK C22 C21 N20 124.071 1.50 +KHK C22 C21 H78 118.169 1.50 +KHK N20 C21 H78 117.760 1.50 +KHK C26 C27 C29 119.906 1.50 +KHK C26 C27 H60 120.215 1.50 +KHK C29 C27 H60 119.879 1.50 +KHK N24 C28 C36 118.538 1.50 +KHK N24 C28 C29 122.294 1.50 +KHK C36 C28 C29 119.168 1.50 +KHK C28 C29 C27 117.382 1.50 +KHK C28 C29 C30 119.665 1.50 +KHK C27 C29 C30 122.953 1.50 +KHK C29 C30 C31 121.167 1.50 +KHK C29 C30 H61 119.198 1.50 +KHK C31 C30 H61 119.635 1.50 +KHK C32 C31 C30 121.167 1.50 +KHK C32 C31 H62 119.198 1.50 +KHK C30 C31 H62 119.635 1.50 +KHK C36 C32 C33 117.382 1.50 +KHK C36 C32 C31 119.665 1.50 +KHK C33 C32 C31 122.953 1.50 +KHK C34 C33 C32 119.906 1.50 +KHK C34 C33 H63 120.215 1.50 +KHK C32 C33 H63 119.879 1.50 +KHK C35 C34 C33 118.847 1.50 +KHK C35 C34 H64 120.469 1.50 +KHK C33 C34 H64 120.684 1.50 +KHK N37 C35 C34 124.025 1.50 +KHK N37 C35 H65 117.783 1.50 +KHK C34 C35 H65 118.192 1.50 +KHK N37 C36 C28 118.538 1.50 +KHK N37 C36 C32 122.294 1.50 +KHK C28 C36 C32 119.168 1.50 +KHK C40 C39 N38 124.025 1.50 +KHK C40 C39 H66 118.192 1.50 +KHK N38 C39 H66 117.783 1.50 +KHK C41 C40 C39 118.847 1.50 +KHK C41 C40 H67 120.684 1.50 +KHK C39 C40 H67 120.469 1.50 +KHK C41 C42 C44 122.948 1.50 +KHK C41 C42 C43 117.387 1.50 +KHK C44 C42 C43 119.665 1.50 +KHK C42 C43 N38 122.294 1.50 +KHK C42 C43 C47 119.168 1.50 +KHK N38 C43 C47 118.538 1.50 +KHK C42 C44 C45 121.167 1.50 +KHK C42 C44 H69 119.198 1.50 +KHK C45 C44 H69 119.635 1.50 +KHK C44 C45 C46 121.167 1.50 +KHK C44 C45 H70 119.635 1.50 +KHK C46 C45 H70 119.198 1.50 +KHK C45 C46 C47 119.660 1.50 +KHK C45 C46 C49 122.953 1.50 +KHK C47 C46 C49 117.387 1.50 +KHK C43 C47 C46 119.168 1.50 +KHK C43 C47 N48 118.538 1.50 +KHK C46 C47 N48 122.294 1.50 +KHK C46 C49 C50 119.906 1.50 +KHK C46 C49 H71 119.879 1.50 +KHK C50 C49 H71 120.215 1.50 +KHK C49 C50 C51 118.847 1.50 +KHK C49 C50 H72 120.684 1.50 +KHK C51 C50 H72 120.469 1.50 +KHK N48 C51 C50 124.025 1.50 +KHK N48 C51 H73 117.783 1.50 +KHK C50 C51 H73 118.192 1.50 +KHK C05 N07 C08 116.796 1.50 +KHK C06 N10 C09 116.796 1.50 +KHK C16 N15 C14 117.185 1.50 +KHK C17 N20 C21 117.185 1.50 +KHK C25 N24 C28 117.541 1.50 +KHK C35 N37 C36 117.541 1.50 +KHK C39 N38 C43 117.541 1.50 +KHK C47 N48 C51 117.541 1.50 +KHK O76 N74 O75 123.527 1.50 +KHK O76 N74 C01 118.236 1.50 +KHK O75 N74 C01 118.236 1.50 +KHK N20 RU19 N24 90.0 2.69 +KHK N20 RU19 N48 180.0 3.12 +KHK N20 RU19 N15 90.0 2.69 +KHK N20 RU19 N38 90.0 2.69 +KHK N20 RU19 N37 90.0 2.69 +KHK N24 RU19 N48 90.0 2.69 +KHK N24 RU19 N15 180.0 3.12 +KHK N24 RU19 N38 90.0 2.69 +KHK N24 RU19 N37 90.0 2.69 +KHK N48 RU19 N15 90.0 2.69 +KHK N48 RU19 N38 90.0 2.69 +KHK N48 RU19 N37 90.0 2.69 +KHK N15 RU19 N38 90.0 2.69 +KHK N15 RU19 N37 90.0 2.69 +KHK N38 RU19 N37 180.0 3.12 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +KHK const_0 C11 C12 C13 C14 0.000 0.0 1 +KHK const_1 C12 C13 C14 N15 0.000 0.0 1 +KHK const_2 C01 C02 C03 C06 0.000 0.0 1 +KHK const_3 C02 C03 C06 C05 0.000 0.0 1 +KHK const_4 C01 C04 C05 C06 0.000 0.0 1 +KHK const_5 C04 C05 C06 C03 0.000 0.0 1 +KHK const_6 C04 C05 N07 C08 180.000 0.0 1 +KHK const_7 C03 C06 N10 C09 180.000 0.0 1 +KHK const_8 N07 C08 C09 N10 0.000 0.0 1 +KHK const_9 C09 C08 N07 C05 0.000 0.0 1 +KHK const_10 N10 C09 C18 C23 0.000 0.0 1 +KHK const_11 C08 C09 N10 C06 0.000 0.0 1 +KHK const_12 C11 C16 N15 C14 0.000 0.0 1 +KHK const_13 C11 C16 C17 C18 0.000 0.0 1 +KHK const_14 C16 C17 C18 C09 0.000 0.0 1 +KHK const_15 C18 C17 N20 C21 0.000 0.0 1 +KHK const_16 C22 C21 N20 C17 0.000 0.0 1 +KHK const_17 C26 C27 C29 C28 0.000 0.0 1 +KHK const_18 N24 C28 C29 C27 0.000 0.0 1 +KHK const_19 N24 C28 C36 N37 0.000 0.0 1 +KHK const_20 C36 C28 N24 C25 180.000 0.0 1 +KHK const_21 C28 C29 C30 C31 0.000 0.0 1 +KHK const_22 C29 C30 C31 C32 0.000 0.0 1 +KHK const_23 C30 C31 C32 C36 0.000 0.0 1 +KHK const_24 C36 C32 C33 C34 0.000 0.0 1 +KHK const_25 C33 C32 C36 N37 0.000 0.0 1 +KHK const_26 C32 C33 C34 C35 0.000 0.0 1 +KHK const_27 C33 C34 C35 N37 0.000 0.0 1 +KHK const_28 C34 C35 N37 C36 0.000 0.0 1 +KHK const_29 N20 C21 C22 C23 0.000 0.0 1 +KHK const_30 C21 C22 C23 C18 0.000 0.0 1 +KHK const_31 C28 C36 N37 C35 180.000 0.0 1 +KHK const_32 N38 C39 C40 C41 0.000 0.0 1 +KHK const_33 C40 C39 N38 C43 0.000 0.0 1 +KHK const_34 C41 C42 C43 N38 0.000 0.0 1 +KHK const_35 C41 C42 C44 C45 180.000 0.0 1 +KHK const_36 C42 C43 C47 C46 0.000 0.0 1 +KHK const_37 C42 C43 N38 C39 0.000 0.0 1 +KHK const_38 C42 C44 C45 C46 0.000 0.0 1 +KHK const_39 C44 C45 C46 C47 0.000 0.0 1 +KHK const_40 C45 C46 C47 C43 0.000 0.0 1 +KHK const_41 C45 C46 C49 C50 180.000 0.0 1 +KHK const_42 C43 C47 N48 C51 180.000 0.0 1 +KHK const_43 C46 C49 C50 C51 0.000 0.0 1 +KHK const_44 C25 C26 C27 C29 0.000 0.0 1 +KHK const_45 N24 C25 C26 C27 0.000 0.0 1 +KHK const_46 C49 C50 C51 N48 0.000 0.0 1 +KHK const_47 C50 C51 N48 C47 0.000 0.0 1 +KHK const_48 N07 C08 C11 C12 0.000 0.0 1 +KHK const_49 C08 C11 C12 C13 180.000 0.0 1 +KHK const_50 C08 C11 C16 C17 0.000 0.0 1 +KHK const_51 C13 C14 N15 C16 0.000 0.0 1 +KHK const_52 C39 C40 C41 C42 0.000 0.0 1 +KHK const_53 C40 C41 C42 C44 180.000 0.0 1 +KHK const_54 C09 C18 C23 C22 180.000 0.0 1 +KHK const_55 C26 C25 N24 C28 0.000 0.0 1 +KHK const_56 N74 C01 C02 C03 180.000 0.0 1 +KHK const_57 N74 C01 C04 C05 180.000 0.0 1 +KHK sp2_sp2_1 C02 C01 N74 O76 180.000 5.0 2 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +KHK plan-13 RU19 0.060 +KHK plan-13 N38 0.060 +KHK plan-13 C39 0.060 +KHK plan-13 C43 0.060 +KHK plan-14 RU19 0.060 +KHK plan-14 N15 0.060 +KHK plan-14 C16 0.060 +KHK plan-14 C14 0.060 +KHK plan-15 RU19 0.060 +KHK plan-15 N20 0.060 +KHK plan-15 C17 0.060 +KHK plan-15 C21 0.060 +KHK plan-16 RU19 0.060 +KHK plan-16 N48 0.060 +KHK plan-16 C47 0.060 +KHK plan-16 C51 0.060 +KHK plan-17 RU19 0.060 +KHK plan-17 N24 0.060 +KHK plan-17 C25 0.060 +KHK plan-17 C28 0.060 +KHK plan-18 RU19 0.060 +KHK plan-18 N37 0.060 +KHK plan-18 C35 0.060 +KHK plan-18 C36 0.060 +KHK plan-1 C08 0.020 +KHK plan-1 C11 0.020 +KHK plan-1 C12 0.020 +KHK plan-1 C13 0.020 +KHK plan-1 C14 0.020 +KHK plan-1 C16 0.020 +KHK plan-1 C17 0.020 +KHK plan-1 H54 0.020 +KHK plan-1 H55 0.020 +KHK plan-1 H56 0.020 +KHK plan-1 N15 0.020 +KHK plan-2 C01 0.020 +KHK plan-2 C02 0.020 +KHK plan-2 C03 0.020 +KHK plan-2 C04 0.020 +KHK plan-2 C05 0.020 +KHK plan-2 C06 0.020 +KHK plan-2 H52 0.020 +KHK plan-2 H53 0.020 +KHK plan-2 H77 0.020 +KHK plan-2 N07 0.020 +KHK plan-2 N10 0.020 +KHK plan-2 N74 0.020 +KHK plan-3 C03 0.020 +KHK plan-3 C04 0.020 +KHK plan-3 C05 0.020 +KHK plan-3 C06 0.020 +KHK plan-3 C08 0.020 +KHK plan-3 C09 0.020 +KHK plan-3 C11 0.020 +KHK plan-3 C18 0.020 +KHK plan-3 N07 0.020 +KHK plan-3 N10 0.020 +KHK plan-4 C08 0.020 +KHK plan-4 C09 0.020 +KHK plan-4 C11 0.020 +KHK plan-4 C12 0.020 +KHK plan-4 C16 0.020 +KHK plan-4 C17 0.020 +KHK plan-4 C18 0.020 +KHK plan-4 C23 0.020 +KHK plan-4 N07 0.020 +KHK plan-4 N10 0.020 +KHK plan-4 N15 0.020 +KHK plan-4 N20 0.020 +KHK plan-5 C09 0.020 +KHK plan-5 C16 0.020 +KHK plan-5 C17 0.020 +KHK plan-5 C18 0.020 +KHK plan-5 C21 0.020 +KHK plan-5 C22 0.020 +KHK plan-5 C23 0.020 +KHK plan-5 H57 0.020 +KHK plan-5 H78 0.020 +KHK plan-5 H79 0.020 +KHK plan-5 N20 0.020 +KHK plan-6 C25 0.020 +KHK plan-6 C26 0.020 +KHK plan-6 C27 0.020 +KHK plan-6 C28 0.020 +KHK plan-6 C29 0.020 +KHK plan-6 C30 0.020 +KHK plan-6 C36 0.020 +KHK plan-6 H58 0.020 +KHK plan-6 H59 0.020 +KHK plan-6 H60 0.020 +KHK plan-6 N24 0.020 +KHK plan-7 C27 0.020 +KHK plan-7 C28 0.020 +KHK plan-7 C29 0.020 +KHK plan-7 C30 0.020 +KHK plan-7 C31 0.020 +KHK plan-7 C32 0.020 +KHK plan-7 C33 0.020 +KHK plan-7 C36 0.020 +KHK plan-7 H61 0.020 +KHK plan-7 H62 0.020 +KHK plan-7 N24 0.020 +KHK plan-7 N37 0.020 +KHK plan-8 C28 0.020 +KHK plan-8 C31 0.020 +KHK plan-8 C32 0.020 +KHK plan-8 C33 0.020 +KHK plan-8 C34 0.020 +KHK plan-8 C35 0.020 +KHK plan-8 C36 0.020 +KHK plan-8 H63 0.020 +KHK plan-8 H64 0.020 +KHK plan-8 H65 0.020 +KHK plan-8 N37 0.020 +KHK plan-9 C39 0.020 +KHK plan-9 C40 0.020 +KHK plan-9 C41 0.020 +KHK plan-9 C42 0.020 +KHK plan-9 C43 0.020 +KHK plan-9 C44 0.020 +KHK plan-9 C47 0.020 +KHK plan-9 H66 0.020 +KHK plan-9 H67 0.020 +KHK plan-9 H68 0.020 +KHK plan-9 N38 0.020 +KHK plan-10 C41 0.020 +KHK plan-10 C42 0.020 +KHK plan-10 C43 0.020 +KHK plan-10 C44 0.020 +KHK plan-10 C45 0.020 +KHK plan-10 C46 0.020 +KHK plan-10 C47 0.020 +KHK plan-10 C49 0.020 +KHK plan-10 H69 0.020 +KHK plan-10 H70 0.020 +KHK plan-10 N38 0.020 +KHK plan-10 N48 0.020 +KHK plan-11 C43 0.020 +KHK plan-11 C45 0.020 +KHK plan-11 C46 0.020 +KHK plan-11 C47 0.020 +KHK plan-11 C49 0.020 +KHK plan-11 C50 0.020 +KHK plan-11 C51 0.020 +KHK plan-11 H71 0.020 +KHK plan-11 H72 0.020 +KHK plan-11 H73 0.020 +KHK plan-11 N48 0.020 +KHK plan-12 C01 0.020 +KHK plan-12 N74 0.020 +KHK plan-12 O75 0.020 +KHK plan-12 O76 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KHK ring-1 C13 YES +KHK ring-1 C11 YES +KHK ring-1 C14 YES +KHK ring-1 C12 YES +KHK ring-1 C16 YES +KHK ring-1 N15 YES +KHK ring-2 C01 YES +KHK ring-2 C02 YES +KHK ring-2 C03 YES +KHK ring-2 C04 YES +KHK ring-2 C05 YES +KHK ring-2 C06 YES +KHK ring-3 C05 YES +KHK ring-3 C06 YES +KHK ring-3 C08 YES +KHK ring-3 C09 YES +KHK ring-3 N07 YES +KHK ring-3 N10 YES +KHK ring-4 C17 YES +KHK ring-4 C11 YES +KHK ring-4 C08 YES +KHK ring-4 C09 YES +KHK ring-4 C16 YES +KHK ring-4 C18 YES +KHK ring-5 C17 YES +KHK ring-5 C22 YES +KHK ring-5 C23 YES +KHK ring-5 C18 YES +KHK ring-5 C21 YES +KHK ring-5 N20 YES +KHK ring-6 C26 YES +KHK ring-6 C25 YES +KHK ring-6 C27 YES +KHK ring-6 C28 YES +KHK ring-6 C29 YES +KHK ring-6 N24 YES +KHK ring-7 C28 YES +KHK ring-7 C29 YES +KHK ring-7 C30 YES +KHK ring-7 C31 YES +KHK ring-7 C32 YES +KHK ring-7 C36 YES +KHK ring-8 C32 YES +KHK ring-8 C33 YES +KHK ring-8 C34 YES +KHK ring-8 C35 YES +KHK ring-8 C36 YES +KHK ring-8 N37 YES +KHK ring-9 C41 YES +KHK ring-9 C39 YES +KHK ring-9 C40 YES +KHK ring-9 C42 YES +KHK ring-9 C43 YES +KHK ring-9 N38 YES +KHK ring-10 C42 YES +KHK ring-10 C43 YES +KHK ring-10 C44 YES +KHK ring-10 C45 YES +KHK ring-10 C46 YES +KHK ring-10 C47 YES +KHK ring-11 C46 YES +KHK ring-11 C47 YES +KHK ring-11 C49 YES +KHK ring-11 C50 YES +KHK ring-11 C51 YES +KHK ring-11 N48 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KHK acedrg 311 'dictionary generator' +KHK 'acedrg_database' 12 'data source' +KHK rdkit 2019.09.1 'Chemoinformatics tool' +KHK servalcat 0.4.93 'optimization tool' +KHK metalCoord 0.1.63 'metal coordination analysis' diff --git a/k/KHN.cif b/k/KHN.cif new file mode 100644 index 000000000..41a743531 --- /dev/null +++ b/k/KHN.cif @@ -0,0 +1,770 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +KHN KHN "Ruthenium (bis-(phenanthroline)) (10-nitro-dipyridophenazine)" NON-POLYMER 78 53 . + +data_comp_KHN +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +KHN RU RU RU RU 0.00 -0.626 -8.450 9.674 +KHN C12 C12 C CR16 0 3.652 -9.797 11.419 +KHN C17 C17 C CR66 0 1.150 -6.997 11.295 +KHN C18 C18 C CR66 0 1.769 -6.018 12.110 +KHN C22 C22 C CR16 0 -0.113 -4.606 11.690 +KHN C23 C23 C CR16 0 1.099 -4.802 12.295 +KHN C25 C25 C CR16 0 -2.880 -6.956 8.166 +KHN C26 C26 C CR16 0 -4.191 -6.474 8.048 +KHN C27 C27 C CR16 0 -5.078 -6.746 9.039 +KHN C28 C28 C CR66 0 -3.336 -7.939 10.191 +KHN C29 C29 C CR66 0 -4.674 -7.495 10.155 +KHN C30 C30 C CR16 0 -5.554 -7.818 11.236 +KHN C01 C01 C CR16 0 7.308 -6.165 15.225 +KHN C02 C02 C CR16 0 6.661 -4.943 15.427 +KHN C03 C03 C CR16 0 5.459 -4.674 14.862 +KHN C04 C04 C CR6 0 6.755 -7.147 14.447 +KHN C05 C05 C CR66 0 5.471 -6.898 13.825 +KHN C06 C06 C CR66 0 4.828 -5.644 14.044 +KHN C08 C08 C CR66 0 3.708 -7.543 12.508 +KHN C09 C09 C CR66 0 3.066 -6.290 12.728 +KHN C11 C11 C CR66 0 3.064 -8.551 11.665 +KHN C13 C13 C CR16 0 3.001 -10.699 10.621 +KHN C14 C14 C CR16 0 1.760 -10.344 10.074 +KHN C16 C16 C CR66 0 1.808 -8.282 11.069 +KHN C21 C21 C CR16 0 -0.647 -5.634 10.901 +KHN C31 C31 C CR16 0 -5.131 -8.537 12.287 +KHN C32 C32 C CR66 0 -3.783 -9.009 12.367 +KHN C33 C33 C CR16 0 -3.301 -9.763 13.448 +KHN C34 C34 C CR16 0 -2.009 -10.180 13.461 +KHN C35 C35 C CR16 0 -1.181 -9.842 12.382 +KHN C36 C36 C CR66 0 -2.879 -8.715 11.324 +KHN C39 C39 C CR16 0 0.870 -6.695 7.608 +KHN C40 C40 C CR16 0 1.409 -6.455 6.336 +KHN C41 C41 C CR16 0 1.276 -7.409 5.380 +KHN C42 C42 C CR66 0 0.609 -8.608 5.675 +KHN C43 C43 C CR66 0 0.098 -8.765 6.981 +KHN C44 C44 C CR16 0 0.432 -9.656 4.717 +KHN C45 C45 C CR16 0 -0.212 -10.789 5.037 +KHN C46 C46 C CR66 0 -0.747 -10.993 6.348 +KHN C47 C47 C CR66 0 -0.597 -9.987 7.326 +KHN C49 C49 C CR16 0 -1.427 -12.162 6.723 +KHN C50 C50 C CR16 0 -1.910 -12.291 7.985 +KHN C51 C51 C CR16 0 -1.715 -11.241 8.892 +KHN N07 N07 N NRD6 0 4.886 -7.820 13.055 +KHN N10 N10 N NRD6 0 3.626 -5.355 13.488 +KHN N15 N15 N NRD6 1 1.167 -9.178 10.282 +KHN N20 N20 N NRD6 1 -0.049 -6.799 10.700 +KHN N24 N24 N NRD6 1 -2.449 -7.666 9.198 +KHN N37 N37 N NRD6 1 -1.586 -9.132 11.340 +KHN N38 N38 N NRD6 1 0.232 -7.808 7.937 +KHN N48 N48 N NRD6 1 -1.081 -10.118 8.589 +KHN N66 N66 N NH0 1 7.482 -8.422 14.266 +KHN O67 O67 O O 0 8.560 -8.573 14.825 +KHN O68 O68 O OC -1 6.990 -9.295 13.565 +KHN H54 H54 H H 0 4.487 -10.019 11.794 +KHN H79 H79 H H 0 -0.581 -3.797 11.800 +KHN H57 H57 H H 0 1.474 -4.122 12.829 +KHN H58 H58 H H 0 -2.270 -6.764 7.475 +KHN H59 H59 H H 0 -4.450 -5.973 7.295 +KHN H60 H60 H H 0 -5.963 -6.432 8.981 +KHN H61 H61 H H 0 -6.447 -7.519 11.206 +KHN H69 H69 H H 0 8.142 -6.305 15.639 +KHN H52 H52 H H 0 7.069 -4.295 15.966 +KHN H53 H53 H H 0 5.039 -3.842 15.011 +KHN H55 H55 H H 0 3.377 -11.543 10.441 +KHN H56 H56 H H 0 1.321 -10.971 9.528 +KHN H78 H78 H H 0 -1.480 -5.489 10.490 +KHN H62 H62 H H 0 -5.730 -8.737 12.986 +KHN H63 H63 H H 0 -3.875 -9.979 14.162 +KHN H64 H64 H H 0 -1.675 -10.687 14.180 +KHN H65 H65 H H 0 -0.286 -10.135 12.398 +KHN H70 H70 H H 0 0.966 -6.029 8.265 +KHN H71 H71 H H 0 1.854 -5.647 6.150 +KHN H72 H72 H H 0 1.630 -7.270 4.519 +KHN H73 H73 H H 0 0.775 -9.546 3.847 +KHN H74 H74 H H 0 -0.316 -11.465 4.389 +KHN H75 H75 H H 0 -1.546 -12.855 6.097 +KHN H76 H76 H H 0 -2.367 -13.071 8.247 +KHN H77 H77 H H 0 -2.052 -11.337 9.765 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KHN C12 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +KHN C17 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +KHN C18 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +KHN C22 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +KHN C23 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +KHN C25 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +KHN C26 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +KHN C27 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +KHN C28 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +KHN C29 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +KHN C30 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +KHN C01 C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +KHN C02 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|N<2>,1|N<3>} +KHN C03 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +KHN C04 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(NOO){1|H<1>,1|N<2>,2|C<3>} +KHN C05 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]N){2|H<1>,3|C<3>} +KHN C06 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|H<1>,1|N<3>,3|C<3>} +KHN C08 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +KHN C09 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +KHN C11 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +KHN C13 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +KHN C14 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +KHN C16 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +KHN C21 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +KHN C31 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +KHN C32 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +KHN C33 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +KHN C34 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +KHN C35 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +KHN C36 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +KHN C39 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +KHN C40 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +KHN C41 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +KHN C42 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +KHN C43 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +KHN C44 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +KHN C45 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +KHN C46 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +KHN C47 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +KHN C49 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +KHN C50 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +KHN C51 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +KHN N07 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|N<2>,1|N<3>,5|C<3>} +KHN N10 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +KHN N15 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +KHN N20 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +KHN N24 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +KHN N37 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +KHN N38 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +KHN N48 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +KHN N66 N(C[6a]C[6a,6a]C[6a])(O)2 +KHN O67 O(NC[6a]O) +KHN O68 O(NC[6a]O) +KHN H54 H(C[6a]C[6a,6a]C[6a]) +KHN H79 H(C[6a]C[6a]2) +KHN H57 H(C[6a]C[6a,6a]C[6a]) +KHN H58 H(C[6a]C[6a]N[6a]) +KHN H59 H(C[6a]C[6a]2) +KHN H60 H(C[6a]C[6a,6a]C[6a]) +KHN H61 H(C[6a]C[6a,6a]C[6a]) +KHN H69 H(C[6a]C[6a]2) +KHN H52 H(C[6a]C[6a]2) +KHN H53 H(C[6a]C[6a,6a]C[6a]) +KHN H55 H(C[6a]C[6a]2) +KHN H56 H(C[6a]C[6a]N[6a]) +KHN H78 H(C[6a]C[6a]N[6a]) +KHN H62 H(C[6a]C[6a,6a]C[6a]) +KHN H63 H(C[6a]C[6a,6a]C[6a]) +KHN H64 H(C[6a]C[6a]2) +KHN H65 H(C[6a]C[6a]N[6a]) +KHN H70 H(C[6a]C[6a]N[6a]) +KHN H71 H(C[6a]C[6a]2) +KHN H72 H(C[6a]C[6a,6a]C[6a]) +KHN H73 H(C[6a]C[6a,6a]C[6a]) +KHN H74 H(C[6a]C[6a,6a]C[6a]) +KHN H75 H(C[6a]C[6a,6a]C[6a]) +KHN H76 H(C[6a]C[6a]2) +KHN H77 H(C[6a]C[6a]N[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +KHN N38 RU SINGLE n 2.07 0.06 2.07 0.06 +KHN N48 RU SINGLE n 2.07 0.06 2.07 0.06 +KHN N24 RU SINGLE n 2.07 0.06 2.07 0.06 +KHN RU N15 SINGLE n 2.07 0.06 2.07 0.06 +KHN RU N20 SINGLE n 2.07 0.06 2.07 0.06 +KHN RU N37 SINGLE n 2.07 0.06 2.07 0.06 +KHN C44 C45 DOUBLE y 1.341 0.0158 1.341 0.0158 +KHN C42 C44 SINGLE y 1.430 0.0157 1.430 0.0157 +KHN C45 C46 SINGLE y 1.430 0.0157 1.430 0.0157 +KHN C41 C42 DOUBLE y 1.402 0.0145 1.402 0.0145 +KHN C40 C41 SINGLE y 1.357 0.0130 1.357 0.0130 +KHN C42 C43 SINGLE y 1.411 0.0106 1.411 0.0106 +KHN C39 C40 DOUBLE y 1.402 0.0103 1.402 0.0103 +KHN C46 C49 SINGLE y 1.402 0.0145 1.402 0.0145 +KHN C46 C47 DOUBLE y 1.411 0.0106 1.411 0.0106 +KHN C49 C50 DOUBLE y 1.357 0.0130 1.357 0.0130 +KHN C43 C47 SINGLE y 1.445 0.0118 1.445 0.0118 +KHN C43 N38 DOUBLE y 1.358 0.0123 1.358 0.0123 +KHN C47 N48 SINGLE y 1.358 0.0123 1.358 0.0123 +KHN C39 N38 SINGLE y 1.325 0.0104 1.325 0.0104 +KHN C25 C26 DOUBLE y 1.402 0.0103 1.402 0.0103 +KHN C26 C27 SINGLE y 1.357 0.0130 1.357 0.0130 +KHN C25 N24 SINGLE y 1.325 0.0104 1.325 0.0104 +KHN C50 C51 SINGLE y 1.402 0.0103 1.402 0.0103 +KHN C51 N48 DOUBLE y 1.325 0.0104 1.325 0.0104 +KHN C27 C29 DOUBLE y 1.402 0.0145 1.402 0.0145 +KHN C28 N24 DOUBLE y 1.358 0.0123 1.358 0.0123 +KHN C14 N15 DOUBLE y 1.325 0.0104 1.325 0.0104 +KHN C13 C14 SINGLE y 1.402 0.0103 1.402 0.0103 +KHN C28 C29 SINGLE y 1.411 0.0106 1.411 0.0106 +KHN C29 C30 SINGLE y 1.430 0.0157 1.430 0.0157 +KHN C16 N15 SINGLE y 1.352 0.0100 1.352 0.0100 +KHN C28 C36 SINGLE y 1.445 0.0118 1.445 0.0118 +KHN C12 C13 DOUBLE y 1.369 0.0100 1.369 0.0100 +KHN C21 N20 SINGLE y 1.325 0.0104 1.325 0.0104 +KHN C17 N20 DOUBLE y 1.352 0.0100 1.352 0.0100 +KHN C22 C21 DOUBLE y 1.402 0.0103 1.402 0.0103 +KHN C17 C16 SINGLE y 1.452 0.0200 1.452 0.0200 +KHN C11 C16 DOUBLE y 1.416 0.0200 1.416 0.0200 +KHN C30 C31 DOUBLE y 1.341 0.0158 1.341 0.0158 +KHN C17 C18 SINGLE y 1.416 0.0200 1.416 0.0200 +KHN C36 N37 DOUBLE y 1.358 0.0123 1.358 0.0123 +KHN C32 C36 SINGLE y 1.411 0.0106 1.411 0.0106 +KHN C35 N37 SINGLE y 1.325 0.0104 1.325 0.0104 +KHN C12 C11 SINGLE y 1.398 0.0100 1.398 0.0100 +KHN C22 C23 SINGLE y 1.369 0.0100 1.369 0.0100 +KHN C08 C11 SINGLE y 1.460 0.0100 1.460 0.0100 +KHN C18 C23 DOUBLE y 1.398 0.0100 1.398 0.0100 +KHN C18 C09 SINGLE y 1.460 0.0100 1.460 0.0100 +KHN C31 C32 SINGLE y 1.430 0.0157 1.430 0.0157 +KHN C34 C35 DOUBLE y 1.402 0.0103 1.402 0.0103 +KHN C32 C33 DOUBLE y 1.402 0.0145 1.402 0.0145 +KHN C08 C09 DOUBLE y 1.425 0.0100 1.425 0.0100 +KHN C08 N07 SINGLE y 1.328 0.0100 1.328 0.0100 +KHN C09 N10 SINGLE y 1.329 0.0100 1.329 0.0100 +KHN C05 N07 DOUBLE y 1.332 0.0200 1.332 0.0200 +KHN N66 O68 SINGLE n 1.222 0.0114 1.222 0.0114 +KHN C33 C34 SINGLE y 1.357 0.0130 1.357 0.0130 +KHN C06 N10 DOUBLE y 1.355 0.0100 1.355 0.0100 +KHN C05 C06 SINGLE y 1.427 0.0118 1.427 0.0118 +KHN C04 C05 SINGLE y 1.434 0.0130 1.434 0.0130 +KHN C03 C06 SINGLE y 1.422 0.0100 1.422 0.0100 +KHN C04 N66 SINGLE n 1.467 0.0100 1.467 0.0100 +KHN N66 O67 DOUBLE n 1.222 0.0114 1.222 0.0114 +KHN C01 C04 DOUBLE y 1.361 0.0100 1.361 0.0100 +KHN C02 C03 DOUBLE y 1.358 0.0100 1.358 0.0100 +KHN C01 C02 SINGLE y 1.397 0.0100 1.397 0.0100 +KHN C12 H54 SINGLE n 1.085 0.0150 0.943 0.0165 +KHN C22 H79 SINGLE n 1.085 0.0150 0.941 0.0183 +KHN C23 H57 SINGLE n 1.085 0.0150 0.943 0.0165 +KHN C25 H58 SINGLE n 1.085 0.0150 0.942 0.0200 +KHN C26 H59 SINGLE n 1.085 0.0150 0.941 0.0183 +KHN C27 H60 SINGLE n 1.085 0.0150 0.941 0.0175 +KHN C30 H61 SINGLE n 1.085 0.0150 0.942 0.0181 +KHN C01 H69 SINGLE n 1.085 0.0150 0.943 0.0168 +KHN C02 H52 SINGLE n 1.085 0.0150 0.937 0.0100 +KHN C03 H53 SINGLE n 1.085 0.0150 0.944 0.0200 +KHN C13 H55 SINGLE n 1.085 0.0150 0.941 0.0183 +KHN C14 H56 SINGLE n 1.085 0.0150 0.942 0.0200 +KHN C21 H78 SINGLE n 1.085 0.0150 0.942 0.0200 +KHN C31 H62 SINGLE n 1.085 0.0150 0.942 0.0181 +KHN C33 H63 SINGLE n 1.085 0.0150 0.941 0.0175 +KHN C34 H64 SINGLE n 1.085 0.0150 0.941 0.0183 +KHN C35 H65 SINGLE n 1.085 0.0150 0.942 0.0200 +KHN C39 H70 SINGLE n 1.085 0.0150 0.942 0.0200 +KHN C40 H71 SINGLE n 1.085 0.0150 0.941 0.0183 +KHN C41 H72 SINGLE n 1.085 0.0150 0.941 0.0175 +KHN C44 H73 SINGLE n 1.085 0.0150 0.942 0.0181 +KHN C45 H74 SINGLE n 1.085 0.0150 0.942 0.0181 +KHN C49 H75 SINGLE n 1.085 0.0150 0.941 0.0175 +KHN C50 H76 SINGLE n 1.085 0.0150 0.941 0.0183 +KHN C51 H77 SINGLE n 1.085 0.0150 0.942 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +KHN RU N38 C43 121.2295 5.0 +KHN RU N38 C39 121.2295 5.0 +KHN RU N48 C47 121.2295 5.0 +KHN RU N48 C51 121.2295 5.0 +KHN RU N24 C25 121.2295 5.0 +KHN RU N24 C28 121.2295 5.0 +KHN RU N15 C14 121.4075 5.0 +KHN RU N15 C16 121.4075 5.0 +KHN RU N20 C21 121.4075 5.0 +KHN RU N20 C17 121.4075 5.0 +KHN RU N37 C36 121.2295 5.0 +KHN RU N37 C35 121.2295 5.0 +KHN C13 C12 C11 119.240 1.50 +KHN C13 C12 H54 120.391 1.50 +KHN C11 C12 H54 120.369 1.50 +KHN N20 C17 C16 117.460 1.50 +KHN N20 C17 C18 122.586 1.50 +KHN C16 C17 C18 119.954 1.50 +KHN C17 C18 C23 118.239 1.50 +KHN C17 C18 C09 120.424 1.50 +KHN C23 C18 C09 121.337 1.50 +KHN C21 C22 C23 118.678 1.50 +KHN C21 C22 H79 120.472 1.50 +KHN C23 C22 H79 120.850 1.50 +KHN C22 C23 C18 119.240 1.50 +KHN C22 C23 H57 120.391 1.50 +KHN C18 C23 H57 120.369 1.50 +KHN C26 C25 N24 124.025 1.50 +KHN C26 C25 H58 118.192 1.50 +KHN N24 C25 H58 117.783 1.50 +KHN C25 C26 C27 118.847 1.50 +KHN C25 C26 H59 120.469 1.50 +KHN C27 C26 H59 120.684 1.50 +KHN C26 C27 C29 119.906 1.50 +KHN C26 C27 H60 120.215 1.50 +KHN C29 C27 H60 119.879 1.50 +KHN N24 C28 C29 122.294 1.50 +KHN N24 C28 C36 118.538 1.50 +KHN C29 C28 C36 119.168 1.50 +KHN C27 C29 C28 117.382 1.50 +KHN C27 C29 C30 122.953 1.50 +KHN C28 C29 C30 119.665 1.50 +KHN C29 C30 C31 121.167 1.50 +KHN C29 C30 H61 119.198 1.50 +KHN C31 C30 H61 119.635 1.50 +KHN C04 C01 C02 119.866 1.50 +KHN C04 C01 H69 120.362 1.50 +KHN C02 C01 H69 119.772 1.50 +KHN C03 C02 C01 121.211 1.50 +KHN C03 C02 H52 119.489 1.50 +KHN C01 C02 H52 119.300 1.50 +KHN C06 C03 C02 120.578 1.50 +KHN C06 C03 H53 119.433 1.53 +KHN C02 C03 H53 119.989 1.50 +KHN C05 C04 N66 120.559 3.00 +KHN C05 C04 C01 119.370 1.54 +KHN N66 C04 C01 120.072 1.50 +KHN N07 C05 C06 120.962 1.50 +KHN N07 C05 C04 119.866 2.62 +KHN C06 C05 C04 119.172 1.50 +KHN N10 C06 C05 120.962 1.50 +KHN N10 C06 C03 119.234 1.50 +KHN C05 C06 C03 119.803 1.50 +KHN C11 C08 C09 119.623 1.50 +KHN C11 C08 N07 118.670 1.50 +KHN C09 C08 N07 121.707 1.50 +KHN C18 C09 C08 119.623 1.50 +KHN C18 C09 N10 118.670 1.50 +KHN C08 C09 N10 121.707 1.50 +KHN C16 C11 C12 118.239 1.50 +KHN C16 C11 C08 120.424 1.50 +KHN C12 C11 C08 121.337 1.50 +KHN C14 C13 C12 118.678 1.50 +KHN C14 C13 H55 120.472 1.50 +KHN C12 C13 H55 120.850 1.50 +KHN N15 C14 C13 124.071 1.50 +KHN N15 C14 H56 117.760 1.50 +KHN C13 C14 H56 118.169 1.50 +KHN N15 C16 C17 117.460 1.50 +KHN N15 C16 C11 122.586 1.50 +KHN C17 C16 C11 119.954 1.50 +KHN N20 C21 C22 124.071 1.50 +KHN N20 C21 H78 117.760 1.50 +KHN C22 C21 H78 118.169 1.50 +KHN C30 C31 C32 121.167 1.50 +KHN C30 C31 H62 119.635 1.50 +KHN C32 C31 H62 119.198 1.50 +KHN C36 C32 C31 119.660 1.50 +KHN C36 C32 C33 117.387 1.50 +KHN C31 C32 C33 122.953 1.50 +KHN C32 C33 C34 119.906 1.50 +KHN C32 C33 H63 119.879 1.50 +KHN C34 C33 H63 120.215 1.50 +KHN C35 C34 C33 118.847 1.50 +KHN C35 C34 H64 120.469 1.50 +KHN C33 C34 H64 120.684 1.50 +KHN N37 C35 C34 124.025 1.50 +KHN N37 C35 H65 117.783 1.50 +KHN C34 C35 H65 118.192 1.50 +KHN C28 C36 N37 118.538 1.50 +KHN C28 C36 C32 119.168 1.50 +KHN N37 C36 C32 122.294 1.50 +KHN C40 C39 N38 124.025 1.50 +KHN C40 C39 H70 118.192 1.50 +KHN N38 C39 H70 117.783 1.50 +KHN C41 C40 C39 118.847 1.50 +KHN C41 C40 H71 120.684 1.50 +KHN C39 C40 H71 120.469 1.50 +KHN C42 C41 C40 119.906 1.50 +KHN C42 C41 H72 119.879 1.50 +KHN C40 C41 H72 120.215 1.50 +KHN C44 C42 C41 122.948 1.50 +KHN C44 C42 C43 119.665 1.50 +KHN C41 C42 C43 117.387 1.50 +KHN C42 C43 C47 119.168 1.50 +KHN C42 C43 N38 122.294 1.50 +KHN C47 C43 N38 118.538 1.50 +KHN C45 C44 C42 121.167 1.50 +KHN C45 C44 H73 119.635 1.50 +KHN C42 C44 H73 119.198 1.50 +KHN C44 C45 C46 121.167 1.50 +KHN C44 C45 H74 119.635 1.50 +KHN C46 C45 H74 119.198 1.50 +KHN C45 C46 C49 122.948 1.50 +KHN C45 C46 C47 119.665 1.50 +KHN C49 C46 C47 117.387 1.50 +KHN C46 C47 C43 119.168 1.50 +KHN C46 C47 N48 122.294 1.50 +KHN C43 C47 N48 118.538 1.50 +KHN C46 C49 C50 119.906 1.50 +KHN C46 C49 H75 119.879 1.50 +KHN C50 C49 H75 120.215 1.50 +KHN C49 C50 C51 118.847 1.50 +KHN C49 C50 H76 120.684 1.50 +KHN C51 C50 H76 120.469 1.50 +KHN C50 C51 N48 124.025 1.50 +KHN C50 C51 H77 118.192 1.50 +KHN N48 C51 H77 117.783 1.50 +KHN C08 N07 C05 117.968 1.50 +KHN C09 N10 C06 116.692 1.50 +KHN C14 N15 C16 117.185 1.50 +KHN C21 N20 C17 117.185 1.50 +KHN C25 N24 C28 117.541 1.50 +KHN C36 N37 C35 117.541 1.50 +KHN C43 N38 C39 117.541 1.50 +KHN C47 N48 C51 117.541 1.50 +KHN O68 N66 C04 118.081 1.50 +KHN O68 N66 O67 123.837 1.50 +KHN C04 N66 O67 118.081 1.50 +KHN N38 RU N48 90.0 2.69 +KHN N38 RU N24 90.0 2.69 +KHN N38 RU N15 90.0 2.69 +KHN N38 RU N20 90.0 2.69 +KHN N38 RU N37 180.0 3.12 +KHN N48 RU N24 90.0 2.69 +KHN N48 RU N15 90.0 2.69 +KHN N48 RU N20 180.0 3.12 +KHN N48 RU N37 90.0 2.69 +KHN N24 RU N15 180.0 3.12 +KHN N24 RU N20 90.0 2.69 +KHN N24 RU N37 90.0 2.69 +KHN N15 RU N20 90.0 2.69 +KHN N15 RU N37 90.0 2.69 +KHN N20 RU N37 90.0 2.69 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +KHN const_0 C16 C11 C12 C13 0.000 0.0 1 +KHN const_1 C11 C12 C13 C14 0.000 0.0 1 +KHN const_2 C29 C30 C31 C32 0.000 0.0 1 +KHN const_3 C04 C01 C02 C03 0.000 0.0 1 +KHN const_4 C02 C01 C04 N66 180.000 0.0 1 +KHN const_5 C01 C02 C03 C06 0.000 0.0 1 +KHN const_6 C02 C03 C06 N10 180.000 0.0 1 +KHN const_7 N66 C04 C05 N07 0.000 0.0 1 +KHN sp2_sp2_1 C05 C04 N66 O68 180.000 5.0 2 +KHN const_8 N07 C05 C06 N10 0.000 0.0 1 +KHN const_9 C06 C05 N07 C08 0.000 0.0 1 +KHN const_10 C05 C06 N10 C09 0.000 0.0 1 +KHN const_11 C11 C08 C09 C18 0.000 0.0 1 +KHN const_12 C09 C08 C11 C16 0.000 0.0 1 +KHN const_13 C11 C08 N07 C05 180.000 0.0 1 +KHN const_14 C18 C09 N10 C06 180.000 0.0 1 +KHN const_15 C12 C11 C16 N15 0.000 0.0 1 +KHN const_16 N20 C17 C18 C23 0.000 0.0 1 +KHN const_17 N15 C16 C17 N20 0.000 0.0 1 +KHN const_18 C16 C17 N20 C21 180.000 0.0 1 +KHN const_19 C12 C13 C14 N15 0.000 0.0 1 +KHN const_20 C13 C14 N15 C16 0.000 0.0 1 +KHN const_21 C17 C16 N15 C14 180.000 0.0 1 +KHN const_22 C22 C21 N20 C17 0.000 0.0 1 +KHN const_23 C30 C31 C32 C36 0.000 0.0 1 +KHN const_24 C36 C32 C33 C34 0.000 0.0 1 +KHN const_25 C31 C32 C36 C28 0.000 0.0 1 +KHN const_26 C32 C33 C34 C35 0.000 0.0 1 +KHN const_27 C33 C34 C35 N37 0.000 0.0 1 +KHN const_28 C34 C35 N37 C36 0.000 0.0 1 +KHN const_29 C28 C36 N37 C35 180.000 0.0 1 +KHN const_30 C08 C09 C18 C17 0.000 0.0 1 +KHN const_31 C17 C18 C23 C22 0.000 0.0 1 +KHN const_32 N38 C39 C40 C41 0.000 0.0 1 +KHN const_33 C40 C39 N38 C43 0.000 0.0 1 +KHN const_34 C39 C40 C41 C42 0.000 0.0 1 +KHN const_35 C40 C41 C42 C44 180.000 0.0 1 +KHN const_36 C44 C42 C43 C47 0.000 0.0 1 +KHN const_37 C41 C42 C44 C45 180.000 0.0 1 +KHN const_38 C42 C43 C47 C46 0.000 0.0 1 +KHN const_39 C42 C43 N38 C39 0.000 0.0 1 +KHN const_40 C42 C44 C45 C46 0.000 0.0 1 +KHN const_41 C44 C45 C46 C49 180.000 0.0 1 +KHN const_42 C45 C46 C47 C43 0.000 0.0 1 +KHN const_43 C45 C46 C49 C50 180.000 0.0 1 +KHN const_44 C46 C47 N48 C51 0.000 0.0 1 +KHN const_45 C46 C49 C50 C51 0.000 0.0 1 +KHN const_46 N20 C21 C22 C23 0.000 0.0 1 +KHN const_47 C21 C22 C23 C18 0.000 0.0 1 +KHN const_48 C49 C50 C51 N48 0.000 0.0 1 +KHN const_49 C50 C51 N48 C47 0.000 0.0 1 +KHN const_50 C26 C25 N24 C28 0.000 0.0 1 +KHN const_51 N24 C25 C26 C27 0.000 0.0 1 +KHN const_52 C25 C26 C27 C29 0.000 0.0 1 +KHN const_53 C26 C27 C29 C28 0.000 0.0 1 +KHN const_54 N24 C28 C36 N37 0.000 0.0 1 +KHN const_55 C29 C28 N24 C25 0.000 0.0 1 +KHN const_56 N24 C28 C29 C27 0.000 0.0 1 +KHN const_57 C27 C29 C30 C31 180.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +KHN plan-13 RU 0.060 +KHN plan-13 N38 0.060 +KHN plan-13 C43 0.060 +KHN plan-13 C39 0.060 +KHN plan-14 RU 0.060 +KHN plan-14 N48 0.060 +KHN plan-14 C47 0.060 +KHN plan-14 C51 0.060 +KHN plan-15 RU 0.060 +KHN plan-15 N24 0.060 +KHN plan-15 C25 0.060 +KHN plan-15 C28 0.060 +KHN plan-16 RU 0.060 +KHN plan-16 N15 0.060 +KHN plan-16 C14 0.060 +KHN plan-16 C16 0.060 +KHN plan-17 RU 0.060 +KHN plan-17 N20 0.060 +KHN plan-17 C21 0.060 +KHN plan-17 C17 0.060 +KHN plan-18 RU 0.060 +KHN plan-18 N37 0.060 +KHN plan-18 C36 0.060 +KHN plan-18 C35 0.060 +KHN plan-1 C08 0.020 +KHN plan-1 C11 0.020 +KHN plan-1 C12 0.020 +KHN plan-1 C13 0.020 +KHN plan-1 C14 0.020 +KHN plan-1 C16 0.020 +KHN plan-1 C17 0.020 +KHN plan-1 H54 0.020 +KHN plan-1 H55 0.020 +KHN plan-1 H56 0.020 +KHN plan-1 N15 0.020 +KHN plan-2 C27 0.020 +KHN plan-2 C28 0.020 +KHN plan-2 C29 0.020 +KHN plan-2 C30 0.020 +KHN plan-2 C31 0.020 +KHN plan-2 C32 0.020 +KHN plan-2 C33 0.020 +KHN plan-2 C36 0.020 +KHN plan-2 H61 0.020 +KHN plan-2 H62 0.020 +KHN plan-2 N24 0.020 +KHN plan-2 N37 0.020 +KHN plan-3 C01 0.020 +KHN plan-3 C02 0.020 +KHN plan-3 C03 0.020 +KHN plan-3 C04 0.020 +KHN plan-3 C05 0.020 +KHN plan-3 C06 0.020 +KHN plan-3 H52 0.020 +KHN plan-3 H53 0.020 +KHN plan-3 H69 0.020 +KHN plan-3 N07 0.020 +KHN plan-3 N10 0.020 +KHN plan-3 N66 0.020 +KHN plan-4 C03 0.020 +KHN plan-4 C04 0.020 +KHN plan-4 C05 0.020 +KHN plan-4 C06 0.020 +KHN plan-4 C08 0.020 +KHN plan-4 C09 0.020 +KHN plan-4 C11 0.020 +KHN plan-4 C18 0.020 +KHN plan-4 N07 0.020 +KHN plan-4 N10 0.020 +KHN plan-5 C08 0.020 +KHN plan-5 C09 0.020 +KHN plan-5 C11 0.020 +KHN plan-5 C12 0.020 +KHN plan-5 C16 0.020 +KHN plan-5 C17 0.020 +KHN plan-5 C18 0.020 +KHN plan-5 C23 0.020 +KHN plan-5 N07 0.020 +KHN plan-5 N10 0.020 +KHN plan-5 N15 0.020 +KHN plan-5 N20 0.020 +KHN plan-6 C09 0.020 +KHN plan-6 C16 0.020 +KHN plan-6 C17 0.020 +KHN plan-6 C18 0.020 +KHN plan-6 C21 0.020 +KHN plan-6 C22 0.020 +KHN plan-6 C23 0.020 +KHN plan-6 H57 0.020 +KHN plan-6 H78 0.020 +KHN plan-6 H79 0.020 +KHN plan-6 N20 0.020 +KHN plan-7 C28 0.020 +KHN plan-7 C31 0.020 +KHN plan-7 C32 0.020 +KHN plan-7 C33 0.020 +KHN plan-7 C34 0.020 +KHN plan-7 C35 0.020 +KHN plan-7 C36 0.020 +KHN plan-7 H63 0.020 +KHN plan-7 H64 0.020 +KHN plan-7 H65 0.020 +KHN plan-7 N37 0.020 +KHN plan-8 C39 0.020 +KHN plan-8 C40 0.020 +KHN plan-8 C41 0.020 +KHN plan-8 C42 0.020 +KHN plan-8 C43 0.020 +KHN plan-8 C44 0.020 +KHN plan-8 C47 0.020 +KHN plan-8 H70 0.020 +KHN plan-8 H71 0.020 +KHN plan-8 H72 0.020 +KHN plan-8 N38 0.020 +KHN plan-9 C41 0.020 +KHN plan-9 C42 0.020 +KHN plan-9 C43 0.020 +KHN plan-9 C44 0.020 +KHN plan-9 C45 0.020 +KHN plan-9 C46 0.020 +KHN plan-9 C47 0.020 +KHN plan-9 C49 0.020 +KHN plan-9 H73 0.020 +KHN plan-9 H74 0.020 +KHN plan-9 N38 0.020 +KHN plan-9 N48 0.020 +KHN plan-10 C43 0.020 +KHN plan-10 C45 0.020 +KHN plan-10 C46 0.020 +KHN plan-10 C47 0.020 +KHN plan-10 C49 0.020 +KHN plan-10 C50 0.020 +KHN plan-10 C51 0.020 +KHN plan-10 H75 0.020 +KHN plan-10 H76 0.020 +KHN plan-10 H77 0.020 +KHN plan-10 N48 0.020 +KHN plan-11 C25 0.020 +KHN plan-11 C26 0.020 +KHN plan-11 C27 0.020 +KHN plan-11 C28 0.020 +KHN plan-11 C29 0.020 +KHN plan-11 C30 0.020 +KHN plan-11 C36 0.020 +KHN plan-11 H58 0.020 +KHN plan-11 H59 0.020 +KHN plan-11 H60 0.020 +KHN plan-11 N24 0.020 +KHN plan-12 C04 0.020 +KHN plan-12 N66 0.020 +KHN plan-12 O67 0.020 +KHN plan-12 O68 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KHN ring-1 C12 YES +KHN ring-1 C11 YES +KHN ring-1 C13 YES +KHN ring-1 C14 YES +KHN ring-1 C16 YES +KHN ring-1 N15 YES +KHN ring-2 C28 YES +KHN ring-2 C29 YES +KHN ring-2 C30 YES +KHN ring-2 C31 YES +KHN ring-2 C32 YES +KHN ring-2 C36 YES +KHN ring-3 C01 YES +KHN ring-3 C02 YES +KHN ring-3 C03 YES +KHN ring-3 C04 YES +KHN ring-3 C05 YES +KHN ring-3 C06 YES +KHN ring-4 C05 YES +KHN ring-4 C06 YES +KHN ring-4 C08 YES +KHN ring-4 C09 YES +KHN ring-4 N07 YES +KHN ring-4 N10 YES +KHN ring-5 C17 YES +KHN ring-5 C18 YES +KHN ring-5 C08 YES +KHN ring-5 C09 YES +KHN ring-5 C11 YES +KHN ring-5 C16 YES +KHN ring-6 C17 YES +KHN ring-6 C18 YES +KHN ring-6 C22 YES +KHN ring-6 C23 YES +KHN ring-6 C21 YES +KHN ring-6 N20 YES +KHN ring-7 C32 YES +KHN ring-7 C33 YES +KHN ring-7 C34 YES +KHN ring-7 C35 YES +KHN ring-7 C36 YES +KHN ring-7 N37 YES +KHN ring-8 C39 YES +KHN ring-8 C40 YES +KHN ring-8 C41 YES +KHN ring-8 C42 YES +KHN ring-8 C43 YES +KHN ring-8 N38 YES +KHN ring-9 C42 YES +KHN ring-9 C43 YES +KHN ring-9 C44 YES +KHN ring-9 C45 YES +KHN ring-9 C46 YES +KHN ring-9 C47 YES +KHN ring-10 C46 YES +KHN ring-10 C47 YES +KHN ring-10 C49 YES +KHN ring-10 C50 YES +KHN ring-10 C51 YES +KHN ring-10 N48 YES +KHN ring-11 C25 YES +KHN ring-11 C26 YES +KHN ring-11 C27 YES +KHN ring-11 C28 YES +KHN ring-11 C29 YES +KHN ring-11 N24 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KHN acedrg 311 'dictionary generator' +KHN 'acedrg_database' 12 'data source' +KHN rdkit 2019.09.1 'Chemoinformatics tool' +KHN servalcat 0.4.93 'optimization tool' +KHN metalCoord 0.1.63 'metal coordination analysis' diff --git a/k/KK5.cif b/k/KK5.cif new file mode 100644 index 000000000..ea2db9346 --- /dev/null +++ b/k/KK5.cif @@ -0,0 +1,455 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +KK5 KK5 "Zn-substituted alpha-Keggin" NON-POLYMER 40 40 . + +data_comp_KK5 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +KK5 W12 W12 W W 11.00 31.910 57.525 26.614 +KK5 W13 W13 W W 11.00 30.281 57.007 29.025 +KK5 W14 W14 W W 11.00 30.017 59.218 25.703 +KK5 W15 W15 W W 11.00 28.390 58.703 28.115 +KK5 W16 W16 W W 11.00 29.443 59.055 30.557 +KK5 W19 W19 W W 11.00 32.556 60.050 25.937 +KK5 W17 W17 W W 11.00 32.268 59.933 30.831 +KK5 W18 W18 W W 11.00 33.748 60.402 28.635 +KK5 W20 W20 W W 10.00 29.101 61.486 27.380 +KK5 W21 W21 W W 10.00 30.175 61.826 29.826 +KK5 W22 W22 W W 10.00 31.655 62.298 27.634 +KK5 ZN1 ZN1 ZN ZN 8.00 33.677 57.227 29.555 +KK5 O40 O40 O O -1 32.409 56.058 25.824 +KK5 O41 O41 O O -2 30.842 56.466 27.476 +KK5 O42 O42 O O -1 30.051 55.307 29.314 +KK5 O43 O43 O O -2 30.687 57.649 25.388 +KK5 O44 O44 O O -2 28.672 57.011 28.370 +KK5 O45 O45 O O -2 29.557 57.323 30.571 +KK5 O46 O46 O O -2 32.951 58.406 25.539 +KK5 O47 O47 O O -2 31.294 59.911 24.754 +KK5 O48 O48 O O -1 29.073 59.066 24.250 +KK5 O49 O49 O O -2 28.722 58.339 26.452 +KK5 O50 O50 O O -1 26.740 58.329 27.707 +KK5 O51 O51 O O -2 27.908 58.833 29.778 +KK5 O52 O52 O O -1 28.626 58.976 32.091 +KK5 O53 O53 O O -2 30.893 59.117 31.514 +KK5 O54 O54 O O -1 32.661 60.340 32.476 +KK5 O55 O55 O O -2 33.747 60.702 30.345 +KK5 O56 O56 O O -1 35.304 61.177 28.556 +KK5 O57 O57 O O -2 33.976 60.098 26.939 +KK5 O58 O58 O O -1 33.627 60.574 24.669 +KK5 O59 O59 O OP -1 31.343 59.173 26.849 +KK5 O60 O60 O OP -1 29.951 58.730 28.911 +KK5 O61 O61 O OP -1 32.319 59.537 29.134 +KK5 O62 O62 O O 0 30.552 61.101 28.278 +KK5 O63 O63 O O -2 29.322 60.808 25.795 +KK5 O64 O64 O O -2 27.893 60.357 27.917 +KK5 O65 O65 O O -2 29.066 60.749 30.615 +KK5 O66 O66 O O -2 31.546 61.517 30.850 +KK5 O67 O67 O O -2 33.178 62.034 28.431 +KK5 O68 O68 O O -2 32.131 61.729 26.064 +KK5 O69 O69 O O -2 30.153 62.785 26.908 +KK5 O70 O70 O O -1 27.770 62.353 26.668 +KK5 O71 O71 O O -2 28.839 62.366 28.855 +KK5 O72 O72 O O -1 29.700 62.966 31.052 +KK5 O73 O73 O O -2 31.114 63.085 29.084 +KK5 O74 O74 O O -1 32.350 63.811 27.126 +KK5 O75 O75 O O -2 33.389 57.258 27.495 +KK5 O76 O76 O O -2 31.705 56.725 29.987 +KK5 O77 O77 O O -2 33.225 58.512 31.146 +KK5 O78 O78 O O -2 34.680 58.973 28.983 +KK5 P2 P2 P P 0 31.036 59.637 28.290 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KK5 O40 O +KK5 O41 O +KK5 O42 O +KK5 O43 O +KK5 O44 O +KK5 O45 O +KK5 O46 O +KK5 O47 O +KK5 O48 O +KK5 O49 O +KK5 O50 O +KK5 O51 O +KK5 O52 O +KK5 O53 O +KK5 O54 O +KK5 O55 O +KK5 O56 O +KK5 O57 O +KK5 O58 O +KK5 O59 O(PO3) +KK5 O60 O(PO3) +KK5 O61 O(PO3) +KK5 O62 O(PO3) +KK5 O63 O +KK5 O64 O +KK5 O65 O +KK5 O66 O +KK5 O67 O +KK5 O68 O +KK5 O69 O +KK5 O70 O +KK5 O71 O +KK5 O72 O +KK5 O73 O +KK5 O74 O +KK5 O75 O +KK5 O76 O +KK5 O77 O +KK5 O78 O +KK5 P2 P(O)4 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +KK5 O40 W12 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O41 W12 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O41 W13 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O42 W13 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O43 W12 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O43 W14 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O44 W13 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O44 W15 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O45 W13 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O45 W16 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O46 W12 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O46 W19 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O47 W14 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O47 W19 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O48 W14 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O49 W14 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O49 W15 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O50 W15 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O51 W15 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O51 W16 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O52 W16 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O53 W16 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O53 W17 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O54 W17 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O55 W17 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O55 W18 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O56 W18 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O57 W18 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O57 W19 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O58 W19 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O59 W12 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O59 W14 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O59 W19 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O60 W13 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O60 W15 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O60 W16 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O61 W17 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O61 W18 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O62 W20 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O62 W21 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O62 W22 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O63 W14 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O63 W20 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O64 W15 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O64 W20 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O65 W16 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O65 W21 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O66 W17 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O66 W21 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O67 W18 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O67 W22 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O68 W19 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O68 W22 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O69 W20 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O69 W22 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O70 W20 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O71 W20 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O71 W21 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O72 W21 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O73 W21 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O73 W22 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O74 W22 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O75 W12 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O75 ZN1 SINGLE n 2.03 0.09 2.03 0.09 +KK5 O76 W13 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O76 ZN1 SINGLE n 2.03 0.09 2.03 0.09 +KK5 O77 W17 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O77 ZN1 SINGLE n 2.03 0.09 2.03 0.09 +KK5 O78 W18 SINGLE n 1.74 0.03 1.74 0.03 +KK5 O78 ZN1 SINGLE n 2.03 0.09 2.03 0.09 +KK5 O59 P2 SINGLE n 1.538 0.0200 1.538 0.0200 +KK5 O60 P2 SINGLE n 1.538 0.0200 1.538 0.0200 +KK5 O61 P2 SINGLE n 1.538 0.0200 1.538 0.0200 +KK5 O62 P2 DOUBLE n 1.538 0.0200 1.538 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +KK5 W12 O41 W13 109.47 5.0 +KK5 W12 O43 W14 109.47 5.0 +KK5 W12 O46 W19 109.47 5.0 +KK5 W12 O59 P2 109.47 5.0 +KK5 W12 O59 W14 109.47 5.0 +KK5 W12 O59 W19 109.47 5.0 +KK5 W12 O75 ZN1 109.47 5.0 +KK5 W13 O44 W15 109.47 5.0 +KK5 W13 O45 W16 109.47 5.0 +KK5 W13 O60 P2 109.47 5.0 +KK5 W13 O60 W15 109.47 5.0 +KK5 W13 O60 W16 109.47 5.0 +KK5 W13 O76 ZN1 109.47 5.0 +KK5 W14 O47 W19 109.47 5.0 +KK5 W14 O49 W15 109.47 5.0 +KK5 W14 O59 P2 109.47 5.0 +KK5 W14 O59 W19 109.47 5.0 +KK5 W14 O63 W20 109.47 5.0 +KK5 W15 O51 W16 109.47 5.0 +KK5 W15 O60 P2 109.47 5.0 +KK5 W15 O60 W16 109.47 5.0 +KK5 W15 O64 W20 109.47 5.0 +KK5 W16 O53 W17 109.47 5.0 +KK5 W16 O60 P2 109.47 5.0 +KK5 W16 O65 W21 109.47 5.0 +KK5 W19 O57 W18 109.47 5.0 +KK5 W19 O59 P2 109.47 5.0 +KK5 W19 O68 W22 109.47 5.0 +KK5 W17 O55 W18 109.47 5.0 +KK5 W17 O61 P2 109.47 5.0 +KK5 W17 O61 W18 109.47 5.0 +KK5 W17 O66 W21 109.47 5.0 +KK5 W17 O77 ZN1 109.47 5.0 +KK5 W18 O61 P2 109.47 5.0 +KK5 W18 O67 W22 109.47 5.0 +KK5 W18 O78 ZN1 109.47 5.0 +KK5 W20 O62 P2 109.47 5.0 +KK5 W20 O62 W21 109.47 5.0 +KK5 W20 O62 W22 109.47 5.0 +KK5 W20 O69 W22 109.47 5.0 +KK5 W20 O71 W21 109.47 5.0 +KK5 W21 O62 P2 109.47 5.0 +KK5 W21 O62 W22 109.47 5.0 +KK5 W21 O73 W22 109.47 5.0 +KK5 W22 O62 P2 109.47 5.0 +KK5 O59 P2 O60 109.433 3.00 +KK5 O59 P2 O61 109.433 3.00 +KK5 O59 P2 O62 109.433 3.00 +KK5 O60 P2 O61 109.433 3.00 +KK5 O60 P2 O62 109.433 3.00 +KK5 O61 P2 O62 109.433 3.00 +KK5 O40 W12 O41 89.68 7.0 +KK5 O40 W12 O43 89.68 7.0 +KK5 O40 W12 O46 89.68 7.0 +KK5 O40 W12 O59 168.94 8.32 +KK5 O40 W12 O75 89.68 7.0 +KK5 O41 W12 O43 89.68 7.0 +KK5 O41 W12 O46 168.94 8.32 +KK5 O41 W12 O59 89.68 7.0 +KK5 O41 W12 O75 89.68 7.0 +KK5 O43 W12 O46 89.68 7.0 +KK5 O43 W12 O59 89.68 7.0 +KK5 O43 W12 O75 168.32 7.43 +KK5 O46 W12 O59 89.68 7.0 +KK5 O46 W12 O75 89.68 7.0 +KK5 O59 W12 O75 89.68 7.0 +KK5 O41 W13 O42 89.68 7.0 +KK5 O41 W13 O44 89.68 7.0 +KK5 O41 W13 O45 168.94 8.32 +KK5 O41 W13 O60 89.68 7.0 +KK5 O41 W13 O76 89.68 7.0 +KK5 O42 W13 O44 89.68 7.0 +KK5 O42 W13 O45 89.68 7.0 +KK5 O42 W13 O60 168.94 8.32 +KK5 O42 W13 O76 89.68 7.0 +KK5 O44 W13 O45 89.68 7.0 +KK5 O44 W13 O60 89.68 7.0 +KK5 O44 W13 O76 168.32 7.43 +KK5 O45 W13 O60 89.68 7.0 +KK5 O45 W13 O76 89.68 7.0 +KK5 O60 W13 O76 89.68 7.0 +KK5 O43 W14 O47 89.68 7.0 +KK5 O43 W14 O48 89.68 7.0 +KK5 O43 W14 O49 89.68 7.0 +KK5 O43 W14 O59 89.68 7.0 +KK5 O43 W14 O63 168.94 8.32 +KK5 O47 W14 O48 89.68 7.0 +KK5 O47 W14 O49 168.94 8.32 +KK5 O47 W14 O59 89.68 7.0 +KK5 O47 W14 O63 89.68 7.0 +KK5 O48 W14 O49 89.68 7.0 +KK5 O48 W14 O59 168.32 7.43 +KK5 O48 W14 O63 89.68 7.0 +KK5 O49 W14 O59 89.68 7.0 +KK5 O49 W14 O63 89.68 7.0 +KK5 O59 W14 O63 89.68 7.0 +KK5 O44 W15 O49 89.68 7.0 +KK5 O44 W15 O50 89.68 7.0 +KK5 O44 W15 O51 89.68 7.0 +KK5 O44 W15 O60 89.68 7.0 +KK5 O44 W15 O64 168.94 8.32 +KK5 O49 W15 O50 89.68 7.0 +KK5 O49 W15 O51 168.94 8.32 +KK5 O49 W15 O60 89.68 7.0 +KK5 O49 W15 O64 89.68 7.0 +KK5 O50 W15 O51 89.68 7.0 +KK5 O50 W15 O60 168.32 7.43 +KK5 O50 W15 O64 89.68 7.0 +KK5 O51 W15 O60 89.68 7.0 +KK5 O51 W15 O64 89.68 7.0 +KK5 O60 W15 O64 89.68 7.0 +KK5 O45 W16 O51 89.68 7.0 +KK5 O45 W16 O52 89.68 7.0 +KK5 O45 W16 O53 89.68 7.0 +KK5 O45 W16 O60 89.68 7.0 +KK5 O45 W16 O65 168.94 8.32 +KK5 O51 W16 O52 89.68 7.0 +KK5 O51 W16 O53 168.94 8.32 +KK5 O51 W16 O60 89.68 7.0 +KK5 O51 W16 O65 89.68 7.0 +KK5 O52 W16 O53 89.68 7.0 +KK5 O52 W16 O60 168.32 7.43 +KK5 O52 W16 O65 89.68 7.0 +KK5 O53 W16 O60 89.68 7.0 +KK5 O53 W16 O65 89.68 7.0 +KK5 O60 W16 O65 89.68 7.0 +KK5 O53 W17 O54 89.68 7.0 +KK5 O53 W17 O55 168.94 8.32 +KK5 O53 W17 O61 89.68 7.0 +KK5 O53 W17 O66 89.68 7.0 +KK5 O53 W17 O77 89.68 7.0 +KK5 O54 W17 O55 89.68 7.0 +KK5 O54 W17 O61 168.94 8.32 +KK5 O54 W17 O66 89.68 7.0 +KK5 O54 W17 O77 89.68 7.0 +KK5 O55 W17 O61 89.68 7.0 +KK5 O55 W17 O66 89.68 7.0 +KK5 O55 W17 O77 89.68 7.0 +KK5 O61 W17 O66 89.68 7.0 +KK5 O61 W17 O77 89.68 7.0 +KK5 O66 W17 O77 168.32 7.43 +KK5 O55 W18 O56 89.68 7.0 +KK5 O55 W18 O57 168.94 8.32 +KK5 O55 W18 O61 89.68 7.0 +KK5 O55 W18 O67 89.68 7.0 +KK5 O55 W18 O78 89.68 7.0 +KK5 O56 W18 O57 89.68 7.0 +KK5 O56 W18 O61 168.94 8.32 +KK5 O56 W18 O67 89.68 7.0 +KK5 O56 W18 O78 89.68 7.0 +KK5 O57 W18 O61 89.68 7.0 +KK5 O57 W18 O67 89.68 7.0 +KK5 O57 W18 O78 89.68 7.0 +KK5 O61 W18 O67 89.68 7.0 +KK5 O61 W18 O78 89.68 7.0 +KK5 O67 W18 O78 168.32 7.43 +KK5 O46 W19 O47 89.68 7.0 +KK5 O46 W19 O57 89.68 7.0 +KK5 O46 W19 O58 89.68 7.0 +KK5 O46 W19 O59 89.68 7.0 +KK5 O46 W19 O68 168.94 8.32 +KK5 O47 W19 O57 168.94 8.32 +KK5 O47 W19 O58 89.68 7.0 +KK5 O47 W19 O59 89.68 7.0 +KK5 O47 W19 O68 89.68 7.0 +KK5 O57 W19 O58 89.68 7.0 +KK5 O57 W19 O59 89.68 7.0 +KK5 O57 W19 O68 89.68 7.0 +KK5 O58 W19 O59 168.32 7.43 +KK5 O58 W19 O68 89.68 7.0 +KK5 O59 W19 O68 89.68 7.0 +KK5 O62 W20 O63 89.68 7.0 +KK5 O62 W20 O64 89.68 7.0 +KK5 O62 W20 O69 89.68 7.0 +KK5 O62 W20 O70 168.94 8.32 +KK5 O62 W20 O71 89.68 7.0 +KK5 O63 W20 O64 89.68 7.0 +KK5 O63 W20 O69 89.68 7.0 +KK5 O63 W20 O70 89.68 7.0 +KK5 O63 W20 O71 168.94 8.32 +KK5 O64 W20 O69 168.32 7.43 +KK5 O64 W20 O70 89.68 7.0 +KK5 O64 W20 O71 89.68 7.0 +KK5 O69 W20 O70 89.68 7.0 +KK5 O69 W20 O71 89.68 7.0 +KK5 O70 W20 O71 89.68 7.0 +KK5 O62 W21 O65 89.68 7.0 +KK5 O62 W21 O66 89.68 7.0 +KK5 O62 W21 O71 89.68 7.0 +KK5 O62 W21 O72 168.94 8.32 +KK5 O62 W21 O73 89.68 7.0 +KK5 O65 W21 O66 89.68 7.0 +KK5 O65 W21 O71 89.68 7.0 +KK5 O65 W21 O72 89.68 7.0 +KK5 O65 W21 O73 168.94 8.32 +KK5 O66 W21 O71 168.32 7.43 +KK5 O66 W21 O72 89.68 7.0 +KK5 O66 W21 O73 89.68 7.0 +KK5 O71 W21 O72 89.68 7.0 +KK5 O71 W21 O73 89.68 7.0 +KK5 O72 W21 O73 89.68 7.0 +KK5 O62 W22 O67 89.68 7.0 +KK5 O62 W22 O68 89.68 7.0 +KK5 O62 W22 O69 89.68 7.0 +KK5 O62 W22 O73 89.68 7.0 +KK5 O62 W22 O74 168.94 8.32 +KK5 O67 W22 O68 89.68 7.0 +KK5 O67 W22 O69 168.94 8.32 +KK5 O67 W22 O73 89.68 7.0 +KK5 O67 W22 O74 89.68 7.0 +KK5 O68 W22 O69 89.68 7.0 +KK5 O68 W22 O73 168.32 7.43 +KK5 O68 W22 O74 89.68 7.0 +KK5 O69 W22 O73 89.68 7.0 +KK5 O69 W22 O74 89.68 7.0 +KK5 O73 W22 O74 89.68 7.0 +KK5 O75 ZN1 O76 77.75 5.0 +KK5 O75 ZN1 O77 124.87 5.0 +KK5 O75 ZN1 O78 77.59 5.0 +KK5 O76 ZN1 O77 77.76 5.0 +KK5 O76 ZN1 O78 124.25 5.0 +KK5 O77 ZN1 O78 76.92 5.0 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +KK5 chir_1 P2 O59 O60 O61 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KK5 acedrg 311 'dictionary generator' +KK5 'acedrg_database' 12 'data source' +KK5 rdkit 2019.09.1 'Chemoinformatics tool' +KK5 servalcat 0.4.93 'optimization tool' +KK5 metalCoord 0.1.63 'metal coordination analysis' diff --git a/k/KKC.cif b/k/KKC.cif new file mode 100644 index 000000000..5637bc257 --- /dev/null +++ b/k/KKC.cif @@ -0,0 +1,649 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +KKC KKC . NON-POLYMER 73 48 . + +data_comp_KKC +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +KKC IR2 IR2 IR IR 2.00 -0.030 6.359 1.440 +KKC C10 C10 C CR16 0 4.219 5.284 -0.533 +KKC C13 C13 C CR6 0 1.698 4.147 2.094 +KKC C15 C15 C CR16 0 1.353 2.339 3.658 +KKC C17 C17 C CR6 0 0.180 2.929 4.058 +KKC C20 C20 C CR6 0 -1.194 6.160 -1.362 +KKC C21 C21 C CR16 0 -1.608 5.600 -2.571 +KKC C22 C22 C CR16 0 -1.579 4.227 -2.720 +KKC C24 C24 C CR16 0 -0.763 4.058 -0.519 +KKC C11 C11 C CR16 0 3.593 6.443 -0.914 +KKC C12 C12 C CR16 0 2.410 6.775 -0.302 +KKC C14 C14 C CR6 0 2.110 2.948 2.677 +KKC C16 C16 C CR16 0 -2.933 7.575 4.293 +KKC C18 C18 C CR16 0 -0.241 4.111 3.495 +KKC C19 C19 C CR6 -1 0.509 4.729 2.508 +KKC C23 C23 C CR6 0 -1.154 3.415 -1.678 +KKC C25 C25 C CR6 0 -1.175 7.626 -1.078 +KKC C02 C02 C CR5 0 1.367 1.403 -1.889 +KKC C03 C03 C CH2 0 2.370 0.955 -2.909 +KKC C04 C04 C CH2 0 1.562 0.617 -4.143 +KKC C05 C05 C CR6 0 -1.771 7.326 3.562 +KKC C06 C06 C CR16 0 1.907 7.847 3.256 +KKC C07 C07 C CR6 -1 0.603 7.455 3.012 +KKC C08 C08 C CR6 0 2.443 4.887 1.028 +KKC C09 C09 C CR16 0 3.648 4.494 0.444 +KKC C26 C26 C CR16 0 -1.643 8.602 -1.963 +KKC C27 C27 C CR16 0 -4.140 7.079 3.841 +KKC C28 C28 C CR16 0 -1.573 9.930 -1.601 +KKC C29 C29 C CR16 0 -1.040 10.269 -0.385 +KKC C30 C30 C CR16 0 -0.592 9.262 0.435 +KKC C31 C31 C CR16 0 -4.177 6.352 2.679 +KKC C32 C32 C CR16 0 -3.000 6.144 2.003 +KKC C33 C33 C CR6 0 -0.393 7.795 3.914 +KKC C34 C34 C CR6 0 -0.056 8.519 5.058 +KKC C35 C35 C CR16 0 1.248 8.904 5.295 +KKC C36 C36 C CR6 0 2.220 8.562 4.388 +KKC C37 C37 C CR5 0 0.157 1.036 -3.824 +KKC C41 C41 C CH2 0 -1.106 1.910 -1.807 +KKC F01 F01 F F 0 3.257 2.319 2.324 +KKC F02 F02 F F 0 -0.571 2.335 5.023 +KKC F03 F03 F F 0 -0.972 8.884 5.987 +KKC F04 F04 F F 0 3.507 8.939 4.616 +KKC N01 N01 N NR5 0 0.115 1.455 -2.496 +KKC N37 N37 N NRD6 1 -1.815 6.615 2.417 +KKC N38 N38 N NRD6 1 1.830 6.025 0.646 +KKC N39 N39 N NRD6 1 -0.776 5.383 -0.344 +KKC N40 N40 N NRD6 1 -0.647 7.959 0.116 +KKC O01 O01 O O 0 -0.805 1.011 -4.601 +KKC O02 O02 O O 0 1.601 1.695 -0.710 +KKC H1 H1 H H 0 5.034 5.029 -0.934 +KKC H2 H2 H H 0 1.634 1.542 4.040 +KKC H3 H3 H H 0 -1.898 6.144 -3.284 +KKC H4 H4 H H 0 -1.856 3.841 -3.536 +KKC H5 H5 H H 0 -0.468 3.522 0.200 +KKC H6 H6 H H 0 3.965 6.998 -1.580 +KKC H7 H7 H H 0 1.977 7.571 -0.564 +KKC H8 H8 H H 0 -2.904 8.071 5.085 +KKC H9 H9 H H 0 -1.050 4.489 3.791 +KKC H10 H10 H H 0 3.007 1.666 -3.097 +KKC H11 H11 H H 0 2.857 0.175 -2.591 +KKC H12 H12 H H 0 1.895 1.102 -4.918 +KKC H13 H13 H H 0 1.600 -0.337 -4.331 +KKC H14 H14 H H 0 2.595 7.628 2.653 +KKC H15 H15 H H 0 4.072 3.703 0.707 +KKC H16 H16 H H 0 -2.010 8.362 -2.795 +KKC H17 H17 H H 0 -4.931 7.239 4.328 +KKC H18 H18 H H 0 -1.889 10.599 -2.187 +KKC H19 H19 H H 0 -0.981 11.171 -0.117 +KKC H20 H20 H H 0 -0.227 9.499 1.270 +KKC H21 H21 H H 0 -4.989 6.004 2.351 +KKC H22 H22 H H 0 -3.024 5.645 1.204 +KKC H23 H23 H H 0 1.463 9.386 6.057 +KKC H24 H24 H H 0 -1.137 1.507 -0.915 +KKC H25 H25 H H 0 -1.893 1.604 -2.302 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KKC C10 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +KKC C13 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]F)(C[6a]C[6a]){3|C<3>,3|H<1>} +KKC C15 C[6a](C[6a]C[6a]F)2(H){1|C<2>,1|C<3>,1|H<1>} +KKC C17 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|F<1>} +KKC C20 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +KKC C21 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,2|C<3>} +KKC C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +KKC C24 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +KKC C11 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +KKC C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +KKC C14 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(F){1|F<1>,1|N<2>,2|C<3>} +KKC C16 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +KKC C18 C[6a](C[6a]C[6a]F)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +KKC C19 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|F<1>} +KKC C23 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN[5]HH){1|C<3>,1|H<1>} +KKC C25 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +KKC C02 C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>} +KKC C03 C[5](C[5]C[5]HH)(C[5]N[5]O)(H)2{1|C<4>,1|O<1>} +KKC C04 C[5](C[5]C[5]HH)(C[5]N[5]O)(H)2{1|C<4>,1|O<1>} +KKC C05 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|F<1>,2|H<1>,3|C<3>} +KKC C06 C[6a](C[6a]C[6a]F)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +KKC C07 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|F<1>} +KKC C08 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|F<1>,2|H<1>,3|C<3>} +KKC C09 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +KKC C26 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +KKC C27 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +KKC C28 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +KKC C29 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +KKC C30 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +KKC C31 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +KKC C32 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +KKC C33 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]F)(C[6a]C[6a]){3|C<3>,3|H<1>} +KKC C34 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(F){1|F<1>,1|N<2>,2|C<3>} +KKC C35 C[6a](C[6a]C[6a]F)2(H){1|C<2>,1|C<3>,1|H<1>} +KKC C36 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|F<1>} +KKC C37 C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>} +KKC C41 C(C[6a]C[6a]2)(N[5]C[5]2)(H)2 +KKC F01 F(C[6a]C[6a]2) +KKC F02 F(C[6a]C[6a]2) +KKC F03 F(C[6a]C[6a]2) +KKC F04 F(C[6a]C[6a]2) +KKC N01 N[5](C[5]C[5]O)2(CC[6a]HH){4|H<1>} +KKC N37 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>} +KKC N38 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>} +KKC N39 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +KKC N40 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +KKC O01 O(C[5]C[5]N[5]) +KKC O02 O(C[5]C[5]N[5]) +KKC H1 H(C[6a]C[6a]2) +KKC H2 H(C[6a]C[6a]2) +KKC H3 H(C[6a]C[6a]2) +KKC H4 H(C[6a]C[6a]2) +KKC H5 H(C[6a]C[6a]N[6a]) +KKC H6 H(C[6a]C[6a]2) +KKC H7 H(C[6a]C[6a]N[6a]) +KKC H8 H(C[6a]C[6a]2) +KKC H9 H(C[6a]C[6a]2) +KKC H10 H(C[5]C[5]2H) +KKC H11 H(C[5]C[5]2H) +KKC H12 H(C[5]C[5]2H) +KKC H13 H(C[5]C[5]2H) +KKC H14 H(C[6a]C[6a]2) +KKC H15 H(C[6a]C[6a]2) +KKC H16 H(C[6a]C[6a]2) +KKC H17 H(C[6a]C[6a]2) +KKC H18 H(C[6a]C[6a]2) +KKC H19 H(C[6a]C[6a]2) +KKC H20 H(C[6a]C[6a]N[6a]) +KKC H21 H(C[6a]C[6a]2) +KKC H22 H(C[6a]C[6a]N[6a]) +KKC H23 H(C[6a]C[6a]2) +KKC H24 H(CC[6a]N[5]H) +KKC H25 H(CC[6a]N[5]H) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +KKC N39 IR2 SINGLE n 2.15 0.03 2.15 0.03 +KKC N40 IR2 SINGLE n 2.15 0.03 2.15 0.03 +KKC N38 IR2 SINGLE n 2.04 0.03 2.04 0.03 +KKC IR2 N37 SINGLE n 2.04 0.03 2.04 0.03 +KKC IR2 C19 SINGLE n 2.01 0.02 2.01 0.02 +KKC IR2 C07 SINGLE n 2.01 0.02 2.01 0.02 +KKC C37 O01 DOUBLE n 1.232 0.0175 1.232 0.0175 +KKC C04 C37 SINGLE n 1.500 0.0100 1.500 0.0100 +KKC C03 C04 SINGLE n 1.514 0.0100 1.514 0.0100 +KKC C37 N01 SINGLE n 1.389 0.0100 1.389 0.0100 +KKC C02 C03 SINGLE n 1.500 0.0100 1.500 0.0100 +KKC C21 C22 DOUBLE y 1.382 0.0100 1.382 0.0100 +KKC C22 C23 SINGLE y 1.392 0.0159 1.392 0.0159 +KKC C20 C21 SINGLE y 1.389 0.0100 1.389 0.0100 +KKC C02 N01 SINGLE n 1.389 0.0100 1.389 0.0100 +KKC C41 N01 SINGLE n 1.469 0.0100 1.469 0.0100 +KKC C26 C28 DOUBLE y 1.379 0.0146 1.379 0.0146 +KKC C25 C26 SINGLE y 1.384 0.0155 1.384 0.0155 +KKC C02 O02 DOUBLE n 1.232 0.0175 1.232 0.0175 +KKC C23 C41 SINGLE n 1.510 0.0100 1.510 0.0100 +KKC C24 C23 DOUBLE y 1.383 0.0100 1.383 0.0100 +KKC C28 C29 SINGLE y 1.373 0.0140 1.373 0.0140 +KKC C20 C25 SINGLE n 1.483 0.0121 1.483 0.0121 +KKC C20 N39 DOUBLE y 1.345 0.0100 1.345 0.0100 +KKC C10 C11 DOUBLE y 1.373 0.0140 1.373 0.0140 +KKC C11 C12 SINGLE y 1.376 0.0147 1.376 0.0147 +KKC C25 N40 DOUBLE y 1.344 0.0153 1.344 0.0153 +KKC C10 C09 SINGLE y 1.380 0.0125 1.380 0.0125 +KKC C12 N38 DOUBLE y 1.341 0.0161 1.341 0.0161 +KKC C24 N39 SINGLE y 1.335 0.0100 1.335 0.0100 +KKC C29 C30 DOUBLE y 1.376 0.0147 1.376 0.0147 +KKC C30 N40 SINGLE y 1.341 0.0174 1.341 0.0174 +KKC C08 C09 DOUBLE y 1.389 0.0116 1.389 0.0116 +KKC C08 N38 SINGLE y 1.348 0.0131 1.348 0.0131 +KKC C13 C08 SINGLE n 1.488 0.0100 1.488 0.0100 +KKC C32 N37 DOUBLE y 1.341 0.0161 1.341 0.0161 +KKC C31 C32 SINGLE y 1.376 0.0147 1.376 0.0147 +KKC C13 C19 DOUBLE y 1.391 0.0200 1.391 0.0200 +KKC C13 C14 SINGLE y 1.386 0.0104 1.386 0.0104 +KKC C05 N37 SINGLE y 1.348 0.0131 1.348 0.0131 +KKC C14 F01 SINGLE n 1.356 0.0143 1.356 0.0143 +KKC C18 C19 SINGLE y 1.391 0.0200 1.391 0.0200 +KKC C27 C31 DOUBLE y 1.373 0.0140 1.373 0.0140 +KKC C15 C14 DOUBLE y 1.378 0.0100 1.378 0.0100 +KKC C06 C07 DOUBLE y 1.391 0.0200 1.391 0.0200 +KKC C07 C33 SINGLE y 1.391 0.0200 1.391 0.0200 +KKC C06 C36 SINGLE y 1.376 0.0108 1.376 0.0108 +KKC C17 C18 DOUBLE y 1.376 0.0108 1.376 0.0108 +KKC C05 C33 SINGLE n 1.488 0.0100 1.488 0.0100 +KKC C16 C05 DOUBLE y 1.389 0.0116 1.389 0.0116 +KKC C15 C17 SINGLE y 1.372 0.0100 1.372 0.0100 +KKC C16 C27 SINGLE y 1.380 0.0125 1.380 0.0125 +KKC C33 C34 DOUBLE y 1.386 0.0104 1.386 0.0104 +KKC C17 F02 SINGLE n 1.360 0.0122 1.360 0.0122 +KKC C36 F04 SINGLE n 1.360 0.0122 1.360 0.0122 +KKC C35 C36 DOUBLE y 1.372 0.0100 1.372 0.0100 +KKC C34 C35 SINGLE y 1.378 0.0100 1.378 0.0100 +KKC C34 F03 SINGLE n 1.356 0.0143 1.356 0.0143 +KKC C10 H1 SINGLE n 1.085 0.0150 0.943 0.0195 +KKC C15 H2 SINGLE n 1.085 0.0150 0.927 0.0200 +KKC C21 H3 SINGLE n 1.085 0.0150 0.944 0.0130 +KKC C22 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +KKC C24 H5 SINGLE n 1.085 0.0150 0.947 0.0200 +KKC C11 H6 SINGLE n 1.085 0.0150 0.943 0.0187 +KKC C12 H7 SINGLE n 1.085 0.0150 0.944 0.0200 +KKC C16 H8 SINGLE n 1.085 0.0150 0.943 0.0188 +KKC C18 H9 SINGLE n 1.085 0.0150 0.943 0.0200 +KKC C03 H10 SINGLE n 1.092 0.0100 0.973 0.0180 +KKC C03 H11 SINGLE n 1.092 0.0100 0.973 0.0180 +KKC C04 H12 SINGLE n 1.092 0.0100 0.973 0.0180 +KKC C04 H13 SINGLE n 1.092 0.0100 0.973 0.0180 +KKC C06 H14 SINGLE n 1.085 0.0150 0.943 0.0200 +KKC C09 H15 SINGLE n 1.085 0.0150 0.943 0.0188 +KKC C26 H16 SINGLE n 1.085 0.0150 0.944 0.0200 +KKC C27 H17 SINGLE n 1.085 0.0150 0.943 0.0195 +KKC C28 H18 SINGLE n 1.085 0.0150 0.943 0.0195 +KKC C29 H19 SINGLE n 1.085 0.0150 0.943 0.0187 +KKC C30 H20 SINGLE n 1.085 0.0150 0.944 0.0200 +KKC C31 H21 SINGLE n 1.085 0.0150 0.943 0.0187 +KKC C32 H22 SINGLE n 1.085 0.0150 0.944 0.0200 +KKC C35 H23 SINGLE n 1.085 0.0150 0.927 0.0200 +KKC C41 H24 SINGLE n 1.092 0.0100 0.979 0.0119 +KKC C41 H25 SINGLE n 1.092 0.0100 0.979 0.0119 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +KKC IR2 N39 C20 121.1210 5.0 +KKC IR2 N39 C24 121.1210 5.0 +KKC IR2 N40 C25 121.2895 5.0 +KKC IR2 N40 C30 121.2895 5.0 +KKC IR2 N38 C12 121.0725 5.0 +KKC IR2 N38 C08 121.0725 5.0 +KKC IR2 N37 C32 121.0725 5.0 +KKC IR2 N37 C05 121.0725 5.0 +KKC IR2 C19 C13 119.6745 5.0 +KKC IR2 C19 C18 119.6745 5.0 +KKC IR2 C07 C06 119.6745 5.0 +KKC IR2 C07 C33 119.6745 5.0 +KKC C11 C10 C09 119.268 1.50 +KKC C11 C10 H1 120.459 1.50 +KKC C09 C10 H1 120.272 1.50 +KKC C08 C13 C19 119.575 1.87 +KKC C08 C13 C14 119.775 1.50 +KKC C19 C13 C14 120.651 2.08 +KKC C14 C15 C17 117.517 1.50 +KKC C14 C15 H2 121.154 1.50 +KKC C17 C15 H2 121.329 1.50 +KKC C18 C17 C15 119.875 1.50 +KKC C18 C17 F02 120.542 2.71 +KKC C15 C17 F02 119.583 1.50 +KKC C21 C20 C25 121.498 1.50 +KKC C21 C20 N39 121.756 1.50 +KKC C25 C20 N39 116.745 1.50 +KKC C22 C21 C20 119.004 1.50 +KKC C22 C21 H3 120.511 1.50 +KKC C20 C21 H3 120.485 1.50 +KKC C21 C22 C23 120.542 1.50 +KKC C21 C22 H4 119.594 1.50 +KKC C23 C22 H4 119.865 1.50 +KKC C23 C24 N39 124.292 1.50 +KKC C23 C24 H5 117.915 1.50 +KKC N39 C24 H5 117.792 1.50 +KKC C10 C11 C12 118.490 1.50 +KKC C10 C11 H6 120.818 1.50 +KKC C12 C11 H6 120.683 1.50 +KKC C11 C12 N38 123.660 1.50 +KKC C11 C12 H7 118.470 1.50 +KKC N38 C12 H7 117.868 1.86 +KKC C13 C14 F01 120.735 1.50 +KKC C13 C14 C15 120.656 1.61 +KKC F01 C14 C15 118.608 1.50 +KKC C05 C16 C27 119.290 1.50 +KKC C05 C16 H8 120.202 1.50 +KKC C27 C16 H8 120.508 1.50 +KKC C19 C18 C17 120.651 2.08 +KKC C19 C18 H9 120.364 1.50 +KKC C17 C18 H9 118.985 1.50 +KKC C13 C19 C18 120.651 3.00 +KKC C22 C23 C41 121.845 1.50 +KKC C22 C23 C24 116.647 1.50 +KKC C41 C23 C24 121.508 1.56 +KKC C26 C25 C20 121.334 1.50 +KKC C26 C25 N40 122.085 1.50 +KKC C20 C25 N40 116.581 1.50 +KKC C03 C02 N01 108.256 1.50 +KKC C03 C02 O02 127.255 2.53 +KKC N01 C02 O02 124.489 1.50 +KKC C04 C03 C02 105.304 1.50 +KKC C04 C03 H10 110.857 1.50 +KKC C04 C03 H11 110.857 1.50 +KKC C02 C03 H10 110.633 1.50 +KKC C02 C03 H11 110.633 1.50 +KKC H10 C03 H11 108.814 1.50 +KKC C37 C04 C03 105.304 1.50 +KKC C37 C04 H12 110.633 1.50 +KKC C37 C04 H13 110.633 1.50 +KKC C03 C04 H12 110.857 1.50 +KKC C03 C04 H13 110.857 1.50 +KKC H12 C04 H13 108.814 1.50 +KKC N37 C05 C33 116.843 1.81 +KKC N37 C05 C16 121.448 1.50 +KKC C33 C05 C16 121.708 1.50 +KKC C07 C06 C36 120.651 2.08 +KKC C07 C06 H14 120.364 1.50 +KKC C36 C06 H14 118.985 1.50 +KKC C06 C07 C33 120.651 3.00 +KKC C09 C08 N38 121.448 1.50 +KKC C09 C08 C13 121.708 1.50 +KKC N38 C08 C13 116.843 1.81 +KKC C10 C09 C08 119.290 1.50 +KKC C10 C09 H15 120.508 1.50 +KKC C08 C09 H15 120.202 1.50 +KKC C28 C26 C25 119.060 1.50 +KKC C28 C26 H16 120.573 1.50 +KKC C25 C26 H16 120.367 1.50 +KKC C31 C27 C16 119.268 1.50 +KKC C31 C27 H17 120.459 1.50 +KKC C16 C27 H17 120.272 1.50 +KKC C26 C28 C29 119.277 1.50 +KKC C26 C28 H18 120.268 1.50 +KKC C29 C28 H18 120.455 1.50 +KKC C28 C29 C30 118.494 1.50 +KKC C28 C29 H19 120.818 1.50 +KKC C30 C29 H19 120.683 1.50 +KKC C29 C30 N40 123.665 1.50 +KKC C29 C30 H20 118.470 1.50 +KKC N40 C30 H20 117.868 1.86 +KKC C32 C31 C27 118.490 1.50 +KKC C32 C31 H21 120.683 1.50 +KKC C27 C31 H21 120.818 1.50 +KKC N37 C32 C31 123.660 1.50 +KKC N37 C32 H22 117.868 1.86 +KKC C31 C32 H22 118.470 1.50 +KKC C07 C33 C05 119.575 1.87 +KKC C07 C33 C34 120.651 2.08 +KKC C05 C33 C34 119.775 1.50 +KKC C33 C34 C35 120.656 1.61 +KKC C33 C34 F03 120.735 1.50 +KKC C35 C34 F03 118.608 1.50 +KKC C36 C35 C34 117.517 1.50 +KKC C36 C35 H23 121.329 1.50 +KKC C34 C35 H23 121.154 1.50 +KKC C06 C36 F04 120.542 2.71 +KKC C06 C36 C35 119.875 1.50 +KKC F04 C36 C35 119.583 1.50 +KKC O01 C37 C04 127.255 2.53 +KKC O01 C37 N01 124.489 1.50 +KKC C04 C37 N01 108.256 1.50 +KKC N01 C41 C23 112.614 2.48 +KKC N01 C41 H24 108.988 1.50 +KKC N01 C41 H25 108.988 1.50 +KKC C23 C41 H24 108.957 1.50 +KKC C23 C41 H25 108.957 1.50 +KKC H24 C41 H25 107.948 1.50 +KKC C37 N01 C02 112.757 1.50 +KKC C37 N01 C41 123.622 1.50 +KKC C02 N01 C41 123.622 1.50 +KKC C32 N37 C05 117.855 1.50 +KKC C12 N38 C08 117.855 1.50 +KKC C20 N39 C24 117.758 1.50 +KKC C25 N40 C30 117.421 1.50 +KKC N39 IR2 C19 97.34 4.18 +KKC N39 IR2 N37 92.71 4.98 +KKC N39 IR2 N40 77.38 5.81 +KKC N39 IR2 C07 172.9 3.32 +KKC N39 IR2 N38 92.71 4.98 +KKC C19 IR2 N37 87.52 7.25 +KKC C19 IR2 N40 172.9 3.32 +KKC C19 IR2 C07 88.15 2.82 +KKC C19 IR2 N38 87.52 7.25 +KKC N37 IR2 N40 92.71 4.98 +KKC N37 IR2 C07 87.52 7.25 +KKC N37 IR2 N38 172.64 2.23 +KKC N40 IR2 C07 97.34 4.18 +KKC N40 IR2 N38 92.71 4.98 +KKC C07 IR2 N38 87.52 7.25 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +KKC const_0 C08 C09 C10 C11 0.000 0.0 1 +KKC const_1 C09 C10 C11 C12 0.000 0.0 1 +KKC const_2 N37 C05 C16 C27 0.000 0.0 1 +KKC const_3 C05 C16 C27 C31 0.000 0.0 1 +KKC const_4 C17 C18 C19 C13 0.000 0.0 1 +KKC sp2_sp3_1 C22 C23 C41 N01 -90.000 20.0 6 +KKC const_5 C20 C25 C26 C28 180.000 0.0 1 +KKC const_6 C26 C25 N40 C30 0.000 0.0 1 +KKC sp2_sp3_2 O02 C02 C03 C04 180.000 20.0 6 +KKC sp2_sp2_1 O02 C02 N01 C41 0.000 5.0 1 +KKC sp3_sp3_1 C02 C03 C04 C37 -60.000 10.0 3 +KKC sp2_sp3_3 O01 C37 C04 C03 180.000 20.0 6 +KKC sp2_sp2_2 N37 C05 C33 C07 180.000 5.0 2 +KKC const_7 C33 C05 N37 C32 180.000 0.0 1 +KKC const_8 C08 C13 C14 F01 0.000 0.0 1 +KKC const_9 C08 C13 C19 C18 180.000 0.0 1 +KKC sp2_sp2_3 C09 C08 C13 C19 0.000 5.0 2 +KKC const_10 C36 C06 C07 C33 0.000 0.0 1 +KKC const_11 C07 C06 C36 F04 180.000 0.0 1 +KKC const_12 C06 C07 C33 C05 180.000 0.0 1 +KKC const_13 N38 C08 C09 C10 0.000 0.0 1 +KKC const_14 C09 C08 N38 C12 0.000 0.0 1 +KKC const_15 C25 C26 C28 C29 0.000 0.0 1 +KKC const_16 C16 C27 C31 C32 0.000 0.0 1 +KKC const_17 C26 C28 C29 C30 0.000 0.0 1 +KKC const_18 C28 C29 C30 N40 0.000 0.0 1 +KKC const_19 C29 C30 N40 C25 0.000 0.0 1 +KKC const_20 C27 C31 C32 N37 0.000 0.0 1 +KKC const_21 F01 C14 C15 C17 180.000 0.0 1 +KKC const_22 C14 C15 C17 F02 180.000 0.0 1 +KKC const_23 C31 C32 N37 C05 0.000 0.0 1 +KKC const_24 C07 C33 C34 F03 180.000 0.0 1 +KKC const_25 F03 C34 C35 C36 180.000 0.0 1 +KKC const_26 C34 C35 C36 F04 180.000 0.0 1 +KKC sp2_sp2_4 O01 C37 N01 C41 0.000 5.0 1 +KKC sp2_sp3_4 C37 N01 C41 C23 -90.000 20.0 6 +KKC const_27 F02 C17 C18 C19 180.000 0.0 1 +KKC sp2_sp2_5 C21 C20 C25 C26 180.000 5.0 2 +KKC const_28 C21 C20 N39 C24 0.000 0.0 1 +KKC const_29 C25 C20 C21 C22 180.000 0.0 1 +KKC const_30 C20 C21 C22 C23 0.000 0.0 1 +KKC const_31 C21 C22 C23 C41 180.000 0.0 1 +KKC const_32 C41 C23 C24 N39 180.000 0.0 1 +KKC const_33 C23 C24 N39 C20 0.000 0.0 1 +KKC const_34 C10 C11 C12 N38 0.000 0.0 1 +KKC const_35 C11 C12 N38 C08 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +KKC plan-10 IR2 0.060 +KKC plan-10 N39 0.060 +KKC plan-10 C20 0.060 +KKC plan-10 C24 0.060 +KKC plan-11 IR2 0.060 +KKC plan-11 N40 0.060 +KKC plan-11 C25 0.060 +KKC plan-11 C30 0.060 +KKC plan-12 IR2 0.060 +KKC plan-12 N38 0.060 +KKC plan-12 C12 0.060 +KKC plan-12 C08 0.060 +KKC plan-13 IR2 0.060 +KKC plan-13 N37 0.060 +KKC plan-13 C32 0.060 +KKC plan-13 C05 0.060 +KKC plan-14 IR2 0.060 +KKC plan-14 C19 0.060 +KKC plan-14 C13 0.060 +KKC plan-14 C18 0.060 +KKC plan-15 IR2 0.060 +KKC plan-15 C07 0.060 +KKC plan-15 C06 0.060 +KKC plan-15 C33 0.060 +KKC plan-1 C08 0.020 +KKC plan-1 C09 0.020 +KKC plan-1 C10 0.020 +KKC plan-1 C11 0.020 +KKC plan-1 C12 0.020 +KKC plan-1 C13 0.020 +KKC plan-1 H1 0.020 +KKC plan-1 H15 0.020 +KKC plan-1 H6 0.020 +KKC plan-1 H7 0.020 +KKC plan-1 N38 0.020 +KKC plan-2 C08 0.020 +KKC plan-2 C13 0.020 +KKC plan-2 C14 0.020 +KKC plan-2 C15 0.020 +KKC plan-2 C17 0.020 +KKC plan-2 C18 0.020 +KKC plan-2 C19 0.020 +KKC plan-2 F01 0.020 +KKC plan-2 F02 0.020 +KKC plan-2 H2 0.020 +KKC plan-2 H9 0.020 +KKC plan-3 C05 0.020 +KKC plan-3 C16 0.020 +KKC plan-3 C27 0.020 +KKC plan-3 C31 0.020 +KKC plan-3 C32 0.020 +KKC plan-3 C33 0.020 +KKC plan-3 H17 0.020 +KKC plan-3 H21 0.020 +KKC plan-3 H22 0.020 +KKC plan-3 H8 0.020 +KKC plan-3 N37 0.020 +KKC plan-4 C20 0.020 +KKC plan-4 C21 0.020 +KKC plan-4 C22 0.020 +KKC plan-4 C23 0.020 +KKC plan-4 C24 0.020 +KKC plan-4 C25 0.020 +KKC plan-4 C41 0.020 +KKC plan-4 H3 0.020 +KKC plan-4 H4 0.020 +KKC plan-4 H5 0.020 +KKC plan-4 N39 0.020 +KKC plan-5 C20 0.020 +KKC plan-5 C25 0.020 +KKC plan-5 C26 0.020 +KKC plan-5 C28 0.020 +KKC plan-5 C29 0.020 +KKC plan-5 C30 0.020 +KKC plan-5 H16 0.020 +KKC plan-5 H18 0.020 +KKC plan-5 H19 0.020 +KKC plan-5 H20 0.020 +KKC plan-5 N40 0.020 +KKC plan-6 C05 0.020 +KKC plan-6 C06 0.020 +KKC plan-6 C07 0.020 +KKC plan-6 C33 0.020 +KKC plan-6 C34 0.020 +KKC plan-6 C35 0.020 +KKC plan-6 C36 0.020 +KKC plan-6 F03 0.020 +KKC plan-6 F04 0.020 +KKC plan-6 H14 0.020 +KKC plan-6 H23 0.020 +KKC plan-7 C02 0.020 +KKC plan-7 C03 0.020 +KKC plan-7 N01 0.020 +KKC plan-7 O02 0.020 +KKC plan-8 C04 0.020 +KKC plan-8 C37 0.020 +KKC plan-8 N01 0.020 +KKC plan-8 O01 0.020 +KKC plan-9 C02 0.020 +KKC plan-9 C37 0.020 +KKC plan-9 C41 0.020 +KKC plan-9 N01 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KKC ring-1 C10 YES +KKC ring-1 C11 YES +KKC ring-1 C12 YES +KKC ring-1 C08 YES +KKC ring-1 C09 YES +KKC ring-1 N38 YES +KKC ring-2 C13 YES +KKC ring-2 C15 YES +KKC ring-2 C17 YES +KKC ring-2 C14 YES +KKC ring-2 C18 YES +KKC ring-2 C19 YES +KKC ring-3 C16 YES +KKC ring-3 C05 YES +KKC ring-3 C27 YES +KKC ring-3 C31 YES +KKC ring-3 C32 YES +KKC ring-3 N37 YES +KKC ring-4 C20 YES +KKC ring-4 C21 YES +KKC ring-4 C22 YES +KKC ring-4 C24 YES +KKC ring-4 C23 YES +KKC ring-4 N39 YES +KKC ring-5 C25 YES +KKC ring-5 C26 YES +KKC ring-5 C28 YES +KKC ring-5 C29 YES +KKC ring-5 C30 YES +KKC ring-5 N40 YES +KKC ring-6 C02 NO +KKC ring-6 C03 NO +KKC ring-6 C04 NO +KKC ring-6 C37 NO +KKC ring-6 N01 NO +KKC ring-7 C06 YES +KKC ring-7 C07 YES +KKC ring-7 C33 YES +KKC ring-7 C34 YES +KKC ring-7 C35 YES +KKC ring-7 C36 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KKC acedrg 311 'dictionary generator' +KKC 'acedrg_database' 12 'data source' +KKC rdkit 2019.09.1 'Chemoinformatics tool' +KKC servalcat 0.4.93 'optimization tool' +KKC metalCoord 0.1.63 'metal coordination analysis' diff --git a/k/KL2.cif b/k/KL2.cif new file mode 100644 index 000000000..8d3275f21 --- /dev/null +++ b/k/KL2.cif @@ -0,0 +1,335 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +KL2 KL2 "adenosine-2',3'-vanadate" NON-POLYMER 36 22 . + +data_comp_KL2 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +KL2 V V V V 5.00 -38.121 36.316 4.168 +KL2 O2V O2V O O -1 -37.058 36.468 5.408 +KL2 "O2'" O2' O OC -1 -38.895 38.041 4.794 +KL2 O1V O1V O O -1 -37.066 34.705 3.628 +KL2 O3V O3V O O -1 -37.788 37.002 2.716 +KL2 "O3'" O3' O OC -1 -39.516 35.471 4.410 +KL2 "C3'" C3' C CH1 0 -40.549 36.268 4.946 +KL2 "C2'" C2' C CH1 0 -40.090 37.620 5.437 +KL2 "C4'" C4' C CH1 0 -41.597 36.614 3.872 +KL2 "C5'" C5' C CH2 0 -42.758 35.650 3.713 +KL2 "O5'" O5' O OH1 0 -43.605 35.615 4.850 +KL2 "O4'" O4' O O2 0 -42.109 37.908 4.268 +KL2 "C1'" C1' C CH1 0 -41.243 38.584 5.152 +KL2 N1 N1 N NRD6 0 -41.096 41.262 9.559 +KL2 C2 C2 C CR16 0 -40.174 41.026 8.619 +KL2 N3 N3 N NRD6 0 -40.281 40.322 7.497 +KL2 C4 C4 C CR56 0 -41.515 39.805 7.361 +KL2 C5 C5 C CR56 0 -42.565 39.961 8.247 +KL2 C6 C6 C CR6 0 -42.333 40.731 9.402 +KL2 N6 N6 N NH2 0 -43.257 40.962 10.336 +KL2 N7 N7 N NRD5 0 -43.691 39.291 7.792 +KL2 C8 C8 C CR15 0 -43.305 38.753 6.661 +KL2 N9 N9 N NR5 0 -41.996 39.019 6.336 +KL2 H1 H1 H H 0 -37.403 36.132 6.128 +KL2 HOV1 HOV1 H H 0 -37.607 34.075 3.383 +KL2 HOV3 HOV3 H H 0 -38.527 37.223 2.323 +KL2 "H3'" H3' H H 0 -40.907 35.730 5.682 +KL2 "H2'" H2' H H 0 -39.893 37.588 6.396 +KL2 "H4'" H4' H H 0 -41.138 36.703 3.001 +KL2 "H5'1" H5'1 H H 0 -42.412 34.750 3.541 +KL2 "H5'2" H5'2 H H 0 -43.283 35.915 2.931 +KL2 "HO5'" HO5' H H 0 -44.230 35.062 4.711 +KL2 "H1'" H1' H H 0 -40.890 39.380 4.691 +KL2 H2 H2 H H 0 -39.328 41.418 8.773 +KL2 HN6A HN6A H H 0 -43.062 41.451 11.042 +KL2 HN6 HN6 H H 0 -44.066 40.625 10.247 +KL2 H8 H8 H H 0 -43.873 38.230 6.122 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KL2 O2V O(H) +KL2 "O2'" O(C[5]C[5]2H) +KL2 O1V O(H) +KL2 O3V O(H) +KL2 "O3'" O(C[5]C[5]2H) +KL2 "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)(O){1|H<1>,1|N<3>} +KL2 "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(H)(O){1|C<4>,1|H<1>,2|C<3>} +KL2 "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<1>,2|H<1>} +KL2 "C5'" C(C[5]C[5]O[5]H)(OH)(H)2 +KL2 "O5'" O(CC[5]HH)(H) +KL2 "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<1>} +KL2 "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<1>,2|N<2>,3|H<1>} +KL2 N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +KL2 C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +KL2 N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +KL2 C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +KL2 C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +KL2 C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +KL2 N6 N(C[6a]C[5a,6a]N[6a])(H)2 +KL2 N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +KL2 C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +KL2 N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<1>,2|C<3>,2|C<4>} +KL2 H1 H(O) +KL2 HOV1 H(O) +KL2 HOV3 H(O) +KL2 "H3'" H(C[5]C[5]2O) +KL2 "H2'" H(C[5]C[5]2O) +KL2 "H4'" H(C[5]C[5]O[5]C) +KL2 "H5'1" H(CC[5]HO) +KL2 "H5'2" H(CC[5]HO) +KL2 "HO5'" H(OC) +KL2 "H1'" H(C[5]N[5a]C[5]O[5]) +KL2 H2 H(C[6a]N[6a]2) +KL2 HN6A H(NC[6a]H) +KL2 HN6 H(NC[6a]H) +KL2 H8 H(C[5a]N[5a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +KL2 O3V V SINGLE n 1.64 0.03 1.64 0.03 +KL2 V O1V SINGLE n 2.0 0.04 2.0 0.04 +KL2 V "O2'" SINGLE n 2.0 0.04 2.0 0.04 +KL2 V "O3'" SINGLE n 1.64 0.03 1.64 0.03 +KL2 V O2V SINGLE n 1.64 0.03 1.64 0.03 +KL2 "C4'" "C5'" SINGLE n 1.510 0.0152 1.510 0.0152 +KL2 "C5'" "O5'" SINGLE n 1.418 0.0110 1.418 0.0110 +KL2 "C4'" "O4'" SINGLE n 1.446 0.0100 1.446 0.0100 +KL2 "C3'" "C4'" SINGLE n 1.532 0.0200 1.532 0.0200 +KL2 "O4'" "C1'" SINGLE n 1.408 0.0100 1.408 0.0100 +KL2 "O2'" "C2'" SINGLE n 1.422 0.0198 1.422 0.0198 +KL2 "O3'" "C3'" SINGLE n 1.408 0.0188 1.408 0.0188 +KL2 "C2'" "C1'" SINGLE n 1.524 0.0134 1.524 0.0134 +KL2 "C1'" N9 SINGLE n 1.461 0.0109 1.461 0.0109 +KL2 "C3'" "C2'" SINGLE n 1.513 0.0200 1.513 0.0200 +KL2 C8 N9 SINGLE y 1.372 0.0100 1.372 0.0100 +KL2 C4 N9 SINGLE y 1.375 0.0100 1.375 0.0100 +KL2 N7 C8 DOUBLE y 1.311 0.0100 1.311 0.0100 +KL2 N3 C4 DOUBLE y 1.344 0.0100 1.344 0.0100 +KL2 C4 C5 SINGLE y 1.382 0.0100 1.382 0.0100 +KL2 C2 N3 SINGLE y 1.329 0.0100 1.329 0.0100 +KL2 C5 N7 SINGLE y 1.388 0.0100 1.388 0.0100 +KL2 C5 C6 DOUBLE y 1.407 0.0100 1.407 0.0100 +KL2 N1 C2 DOUBLE y 1.338 0.0100 1.338 0.0100 +KL2 N1 C6 SINGLE y 1.355 0.0106 1.355 0.0106 +KL2 C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +KL2 O2V H1 SINGLE n 0.972 0.0180 0.866 0.0200 +KL2 O1V HOV1 SINGLE n 0.972 0.0180 0.866 0.0200 +KL2 O3V HOV3 SINGLE n 0.972 0.0180 0.866 0.0200 +KL2 "C3'" "H3'" SINGLE n 1.092 0.0100 0.978 0.0200 +KL2 "C2'" "H2'" SINGLE n 1.092 0.0100 0.980 0.0173 +KL2 "C4'" "H4'" SINGLE n 1.092 0.0100 0.988 0.0185 +KL2 "C5'" "H5'1" SINGLE n 1.092 0.0100 0.979 0.0200 +KL2 "C5'" "H5'2" SINGLE n 1.092 0.0100 0.979 0.0200 +KL2 "O5'" "HO5'" SINGLE n 0.972 0.0180 0.846 0.0200 +KL2 "C1'" "H1'" SINGLE n 1.092 0.0100 0.985 0.0107 +KL2 C2 H2 SINGLE n 1.085 0.0150 0.946 0.0200 +KL2 N6 HN6A SINGLE n 1.013 0.0120 0.880 0.0200 +KL2 N6 HN6 SINGLE n 1.013 0.0120 0.880 0.0200 +KL2 C8 H8 SINGLE n 1.085 0.0150 0.942 0.0168 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +KL2 V O3V HOV3 109.47 5.0 +KL2 V O1V HOV1 109.47 5.0 +KL2 V "O2'" "C2'" 109.47 5.0 +KL2 V "O3'" "C3'" 109.47 5.0 +KL2 V O2V H1 109.47 5.0 +KL2 "C4'" "C3'" "O3'" 111.404 2.24 +KL2 "C4'" "C3'" "C2'" 103.037 1.50 +KL2 "C4'" "C3'" "H3'" 112.803 3.00 +KL2 "O3'" "C3'" "C2'" 114.793 3.00 +KL2 "O3'" "C3'" "H3'" 104.869 3.00 +KL2 "C2'" "C3'" "H3'" 112.221 3.00 +KL2 "O2'" "C2'" "C1'" 110.739 3.00 +KL2 "O2'" "C2'" "C3'" 114.793 3.00 +KL2 "O2'" "C2'" "H2'" 108.146 3.00 +KL2 "C1'" "C2'" "C3'" 103.028 3.00 +KL2 "C1'" "C2'" "H2'" 111.026 1.50 +KL2 "C3'" "C2'" "H2'" 112.221 3.00 +KL2 "C5'" "C4'" "O4'" 109.116 1.52 +KL2 "C5'" "C4'" "C3'" 114.720 3.00 +KL2 "C5'" "C4'" "H4'" 108.980 1.50 +KL2 "O4'" "C4'" "C3'" 103.894 3.00 +KL2 "O4'" "C4'" "H4'" 109.120 1.50 +KL2 "C3'" "C4'" "H4'" 108.724 1.50 +KL2 "C4'" "C5'" "O5'" 111.425 3.00 +KL2 "C4'" "C5'" "H5'1" 109.295 2.17 +KL2 "C4'" "C5'" "H5'2" 109.295 2.17 +KL2 "O5'" "C5'" "H5'1" 109.289 1.50 +KL2 "O5'" "C5'" "H5'2" 109.289 1.50 +KL2 "H5'1" "C5'" "H5'2" 108.243 3.00 +KL2 "C5'" "O5'" "HO5'" 109.004 3.00 +KL2 "C4'" "O4'" "C1'" 109.502 2.85 +KL2 "O4'" "C1'" "C2'" 106.024 1.54 +KL2 "O4'" "C1'" N9 108.577 1.50 +KL2 "O4'" "C1'" "H1'" 109.833 2.53 +KL2 "C2'" "C1'" N9 114.528 1.84 +KL2 "C2'" "C1'" "H1'" 109.650 2.07 +KL2 N9 "C1'" "H1'" 109.411 1.50 +KL2 C2 N1 C6 118.603 1.50 +KL2 N3 C2 N1 129.210 1.50 +KL2 N3 C2 H2 115.427 1.50 +KL2 N1 C2 H2 115.363 1.50 +KL2 C4 N3 C2 111.101 1.50 +KL2 N9 C4 N3 127.848 1.50 +KL2 N9 C4 C5 105.797 1.50 +KL2 N3 C4 C5 126.355 1.50 +KL2 C4 C5 N7 110.646 1.50 +KL2 C4 C5 C6 117.356 1.50 +KL2 N7 C5 C6 131.998 1.50 +KL2 C5 C6 N1 117.375 1.50 +KL2 C5 C6 N6 123.773 1.50 +KL2 N1 C6 N6 118.852 1.50 +KL2 C6 N6 HN6A 119.818 3.00 +KL2 C6 N6 HN6 119.818 3.00 +KL2 HN6A N6 HN6 120.363 3.00 +KL2 C8 N7 C5 103.906 1.50 +KL2 N9 C8 N7 113.692 1.50 +KL2 N9 C8 H8 122.949 1.50 +KL2 N7 C8 H8 123.359 1.50 +KL2 "C1'" N9 C8 127.072 3.00 +KL2 "C1'" N9 C4 126.969 2.94 +KL2 C8 N9 C4 105.958 1.50 +KL2 "O3'" V O1V 90.48 6.02 +KL2 "O3'" V "O2'" 90.48 6.02 +KL2 "O3'" V O3V 119.94 9.23 +KL2 "O3'" V O2V 119.94 9.23 +KL2 O1V V "O2'" 165.06 6.07 +KL2 O1V V O3V 90.48 6.02 +KL2 O1V V O2V 90.48 6.02 +KL2 "O2'" V O3V 90.48 6.02 +KL2 "O2'" V O2V 90.48 6.02 +KL2 O3V V O2V 119.94 9.23 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +KL2 sp3_sp3_1 "C2'" "C1'" "O4'" "C4'" 60.000 10.0 3 +KL2 sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 20.0 6 +KL2 const_0 N3 C2 N1 C6 0.000 0.0 1 +KL2 const_1 N6 C6 N1 C2 180.000 0.0 1 +KL2 const_2 N1 C2 N3 C4 0.000 0.0 1 +KL2 const_3 N9 C4 N3 C2 180.000 0.0 1 +KL2 const_4 N9 C4 C5 N7 0.000 0.0 1 +KL2 const_5 N3 C4 N9 "C1'" 0.000 0.0 1 +KL2 const_6 C4 C5 C6 N6 180.000 0.0 1 +KL2 const_7 C4 C5 N7 C8 0.000 0.0 1 +KL2 sp2_sp2_1 C5 C6 N6 HN6A 180.000 5.0 2 +KL2 const_8 N9 C8 N7 C5 0.000 0.0 1 +KL2 const_9 N7 C8 N9 "C1'" 180.000 0.0 1 +KL2 sp3_sp3_2 "O2'" "C2'" "C3'" "O3'" 180.000 10.0 3 +KL2 sp3_sp3_3 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +KL2 sp3_sp3_4 "O4'" "C1'" "C2'" "O2'" 60.000 10.0 3 +KL2 sp3_sp3_5 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 +KL2 sp3_sp3_6 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 +KL2 sp3_sp3_7 "C4'" "C5'" "O5'" "HO5'" 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +KL2 chir_1 "C3'" "O3'" "C4'" "C2'" positive +KL2 chir_2 "C2'" "O2'" "C1'" "C3'" negative +KL2 chir_3 "C4'" "O4'" "C3'" "C5'" negative +KL2 chir_4 "C1'" "O4'" N9 "C2'" negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +KL2 plan-1 C2 0.020 +KL2 plan-1 C4 0.020 +KL2 plan-1 C5 0.020 +KL2 plan-1 C6 0.020 +KL2 plan-1 H2 0.020 +KL2 plan-1 N1 0.020 +KL2 plan-1 N3 0.020 +KL2 plan-1 N6 0.020 +KL2 plan-1 N7 0.020 +KL2 plan-1 N9 0.020 +KL2 plan-2 "C1'" 0.020 +KL2 plan-2 C4 0.020 +KL2 plan-2 C5 0.020 +KL2 plan-2 C6 0.020 +KL2 plan-2 C8 0.020 +KL2 plan-2 H8 0.020 +KL2 plan-2 N3 0.020 +KL2 plan-2 N7 0.020 +KL2 plan-2 N9 0.020 +KL2 plan-3 C6 0.020 +KL2 plan-3 HN6 0.020 +KL2 plan-3 HN6A 0.020 +KL2 plan-3 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KL2 ring-1 C3' NO +KL2 ring-1 C2' NO +KL2 ring-1 C4' NO +KL2 ring-1 O4' NO +KL2 ring-1 C1' NO +KL2 ring-2 N1 YES +KL2 ring-2 C2 YES +KL2 ring-2 N3 YES +KL2 ring-2 C4 YES +KL2 ring-2 C5 YES +KL2 ring-2 C6 YES +KL2 ring-3 C4 YES +KL2 ring-3 C5 YES +KL2 ring-3 N7 YES +KL2 ring-3 C8 YES +KL2 ring-3 N9 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KL2 acedrg 311 'dictionary generator' +KL2 'acedrg_database' 12 'data source' +KL2 rdkit 2019.09.1 'Chemoinformatics tool' +KL2 servalcat 0.4.93 'optimization tool' +KL2 metalCoord 0.1.63 'metal coordination analysis' diff --git a/k/KM3.cif b/k/KM3.cif new file mode 100644 index 000000000..df7285c35 --- /dev/null +++ b/k/KM3.cif @@ -0,0 +1,566 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +KM3 KM3 . NON-POLYMER 71 35 . + +data_comp_KM3 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +KM3 FE1 FE1 FE FE 0.00 26.773 27.642 -15.747 +KM3 O3 O3 O O 0 14.267 29.697 -8.136 +KM3 C9 C9 C CR5 0 15.474 29.581 -8.392 +KM3 N1 N1 N NH1 0 16.485 29.706 -7.512 +KM3 N2 N2 N NH1 0 16.006 29.317 -9.600 +KM3 C10 C10 C CH1 0 17.454 29.269 -9.600 +KM3 C8 C8 C CH1 0 17.786 29.469 -8.097 +KM3 C7 C7 C CH2 0 18.467 28.212 -7.556 +KM3 S1 S1 S S2 0 17.933 26.861 -8.600 +KM3 C6 C6 C CH1 0 18.108 27.920 -10.070 +KM3 C5 C5 C CH2 0 17.572 27.261 -11.345 +KM3 C4 C4 C CH2 0 18.393 26.102 -11.925 +KM3 C3 C3 C CH2 0 17.886 25.578 -13.278 +KM3 C2 C2 C CH2 0 18.572 24.331 -13.832 +KM3 C01 C01 C C 0 19.888 24.620 -14.524 +KM3 C25 C25 C CH2 0 23.005 25.773 -14.301 +KM3 N6 N6 N NH1 0 21.026 24.321 -13.873 +KM3 C26 C26 C CH2 0 24.359 25.952 -14.991 +KM3 O1 O1 O O 0 19.899 25.085 -15.674 +KM3 C23 C23 C CH2 0 24.314 26.232 -16.502 +KM3 C24 C24 C CH2 0 22.384 24.376 -14.404 +KM3 N3 N3 N N30 1 25.591 26.634 -17.158 +KM3 C11 C11 C CH2 0 26.411 25.485 -17.627 +KM3 C17 C17 C CH2 0 25.392 27.662 -18.212 +KM3 N4 N4 N NRD6 1 27.743 25.910 -15.656 +KM3 C16 C16 C CR16 0 28.643 25.543 -14.732 +KM3 C15 C15 C CR16 0 29.256 24.313 -14.721 +KM3 C14 C14 C CR16 0 28.931 23.411 -15.705 +KM3 C13 C13 C CR16 0 28.005 23.767 -16.668 +KM3 C12 C12 C CR6 0 27.425 25.024 -16.610 +KM3 N5 N5 N NRD6 1 25.829 29.259 -16.463 +KM3 C18 C18 C CR6 0 25.221 29.048 -17.638 +KM3 C22 C22 C CR16 0 25.713 30.472 -15.904 +KM3 C21 C21 C CR16 0 25.003 31.501 -16.475 +KM3 C20 C20 C CR16 0 24.381 31.278 -17.680 +KM3 C19 C19 C CR16 0 24.488 30.035 -18.275 +KM3 H1 H1 H H 0 16.351 29.908 -6.684 +KM3 H2 H2 H H 0 15.509 29.205 -10.296 +KM3 H3 H3 H H 0 17.809 30.021 -10.131 +KM3 H4 H4 H H 0 18.365 30.259 -7.971 +KM3 H5 H5 H H 0 19.451 28.309 -7.591 +KM3 H6 H6 H H 0 18.199 28.051 -6.616 +KM3 H7 H7 H H 0 19.084 28.091 -10.207 +KM3 H8 H8 H H 0 16.668 26.931 -11.160 +KM3 H9 H9 H H 0 17.490 27.955 -12.035 +KM3 H10 H10 H H 0 19.325 26.393 -12.036 +KM3 H11 H11 H H 0 18.392 25.360 -11.281 +KM3 H12 H12 H H 0 16.926 25.387 -13.193 +KM3 H13 H13 H H 0 17.976 26.301 -13.937 +KM3 H14 H14 H H 0 18.722 23.692 -13.102 +KM3 H15 H15 H H 0 17.969 23.904 -14.477 +KM3 H16 H16 H H 0 22.370 26.425 -14.671 +KM3 H17 H17 H H 0 23.113 25.994 -13.350 +KM3 H18 H18 H H 0 20.978 24.074 -13.032 +KM3 H19 H19 H H 0 24.825 26.695 -14.552 +KM3 H20 H20 H H 0 24.904 25.149 -14.837 +KM3 H21 H21 H H 0 23.962 25.431 -16.947 +KM3 H22 H22 H H 0 23.650 26.940 -16.647 +KM3 H23 H23 H H 0 22.944 23.743 -13.908 +KM3 H24 H24 H H 0 22.370 24.091 -15.341 +KM3 H25 H25 H H 0 26.898 25.719 -18.459 +KM3 H26 H26 H H 0 25.829 24.719 -17.874 +KM3 H27 H27 H H 0 26.168 27.683 -18.829 +KM3 H28 H28 H H 0 24.596 27.434 -18.764 +KM3 H29 H29 H H 0 28.865 26.163 -14.058 +KM3 H30 H30 H H 0 29.885 24.095 -14.053 +KM3 H31 H31 H H 0 29.335 22.558 -15.724 +KM3 H32 H32 H H 0 27.769 23.171 -17.343 +KM3 H33 H33 H H 0 26.140 30.623 -15.077 +KM3 H34 H34 H H 0 24.945 32.340 -16.049 +KM3 H35 H35 H H 0 23.886 31.966 -18.097 +KM3 H36 H36 H H 0 24.074 29.862 -19.091 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KM3 O3 O(C[5]N[5]2) +KM3 C9 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +KM3 N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +KM3 N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +KM3 C10 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +KM3 C8 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +KM3 C7 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +KM3 S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +KM3 C6 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +KM3 C5 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +KM3 C4 C(CC[5]HH)(CCHH)(H)2 +KM3 C3 C(CCHH)2(H)2 +KM3 C2 C(CCHH)(CNO)(H)2 +KM3 C01 C(CCHH)(NCH)(O) +KM3 C25 C(CCHH)(CHHN)(H)2 +KM3 N6 N(CCHH)(CCO)(H) +KM3 C26 C(CCHH)(CHHN)(H)2 +KM3 O1 O(CCN) +KM3 C23 C(CCHH)(NCC)(H)2 +KM3 C24 C(CCHH)(NCH)(H)2 +KM3 N3 N(CC[6a]HH)2(CCHH) +KM3 C11 C(C[6a]C[6a]N[6a])(NCC)(H)2 +KM3 C17 C(C[6a]C[6a]N[6a])(NCC)(H)2 +KM3 N4 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +KM3 C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +KM3 C15 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +KM3 C14 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +KM3 C13 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +KM3 C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|C<3>,2|H<1>} +KM3 N5 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +KM3 C18 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|C<3>,2|H<1>} +KM3 C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +KM3 C21 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +KM3 C20 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +KM3 C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +KM3 H1 H(N[5]C[5,5]C[5]) +KM3 H2 H(N[5]C[5,5]C[5]) +KM3 H3 H(C[5,5]C[5,5]C[5]N[5]) +KM3 H4 H(C[5,5]C[5,5]C[5]N[5]) +KM3 H5 H(C[5]C[5,5]S[5]H) +KM3 H6 H(C[5]C[5,5]S[5]H) +KM3 H7 H(C[5]C[5,5]S[5]C) +KM3 H8 H(CC[5]CH) +KM3 H9 H(CC[5]CH) +KM3 H10 H(CCCH) +KM3 H11 H(CCCH) +KM3 H12 H(CCCH) +KM3 H13 H(CCCH) +KM3 H14 H(CCCH) +KM3 H15 H(CCCH) +KM3 H16 H(CCCH) +KM3 H17 H(CCCH) +KM3 H18 H(NCC) +KM3 H19 H(CCCH) +KM3 H20 H(CCCH) +KM3 H21 H(CCHN) +KM3 H22 H(CCHN) +KM3 H23 H(CCHN) +KM3 H24 H(CCHN) +KM3 H25 H(CC[6a]HN) +KM3 H26 H(CC[6a]HN) +KM3 H27 H(CC[6a]HN) +KM3 H28 H(CC[6a]HN) +KM3 H29 H(C[6a]C[6a]N[6a]) +KM3 H30 H(C[6a]C[6a]2) +KM3 H31 H(C[6a]C[6a]2) +KM3 H32 H(C[6a]C[6a]2) +KM3 H33 H(C[6a]C[6a]N[6a]) +KM3 H34 H(C[6a]C[6a]2) +KM3 H35 H(C[6a]C[6a]2) +KM3 H36 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +KM3 N3 FE1 SINGLE n 1.98 0.06 1.98 0.06 +KM3 N5 FE1 SINGLE n 2.08 0.12 2.08 0.12 +KM3 FE1 N4 SINGLE n 2.08 0.12 2.08 0.12 +KM3 C18 C19 SINGLE y 1.385 0.0104 1.385 0.0104 +KM3 C20 C19 DOUBLE y 1.381 0.0133 1.381 0.0133 +KM3 C17 C18 SINGLE n 1.508 0.0100 1.508 0.0100 +KM3 N3 C17 SINGLE n 1.469 0.0100 1.469 0.0100 +KM3 N5 C18 DOUBLE y 1.342 0.0100 1.342 0.0100 +KM3 C21 C20 SINGLE y 1.373 0.0137 1.373 0.0137 +KM3 N3 C11 SINGLE n 1.469 0.0100 1.469 0.0100 +KM3 C11 C12 SINGLE n 1.508 0.0100 1.508 0.0100 +KM3 C23 N3 SINGLE n 1.472 0.0100 1.472 0.0100 +KM3 C13 C12 SINGLE y 1.385 0.0104 1.385 0.0104 +KM3 N4 C12 DOUBLE y 1.342 0.0100 1.342 0.0100 +KM3 N5 C22 SINGLE y 1.342 0.0111 1.342 0.0111 +KM3 C22 C21 DOUBLE y 1.373 0.0197 1.373 0.0197 +KM3 C14 C13 DOUBLE y 1.381 0.0133 1.381 0.0133 +KM3 C26 C23 SINGLE n 1.518 0.0186 1.518 0.0186 +KM3 N4 C16 SINGLE y 1.342 0.0111 1.342 0.0111 +KM3 C15 C14 SINGLE y 1.373 0.0137 1.373 0.0137 +KM3 C25 C26 SINGLE n 1.525 0.0100 1.525 0.0100 +KM3 C25 C24 SINGLE n 1.521 0.0200 1.521 0.0200 +KM3 N6 C24 SINGLE n 1.456 0.0106 1.456 0.0106 +KM3 C01 O1 DOUBLE n 1.234 0.0183 1.234 0.0183 +KM3 C16 C15 DOUBLE y 1.373 0.0197 1.373 0.0197 +KM3 C01 N6 SINGLE n 1.338 0.0100 1.338 0.0100 +KM3 C2 C01 SINGLE n 1.510 0.0100 1.510 0.0100 +KM3 C3 C2 SINGLE n 1.517 0.0200 1.517 0.0200 +KM3 C4 C3 SINGLE n 1.521 0.0200 1.521 0.0200 +KM3 C5 C4 SINGLE n 1.530 0.0100 1.530 0.0100 +KM3 C6 C5 SINGLE n 1.519 0.0178 1.519 0.0178 +KM3 C10 C6 SINGLE n 1.556 0.0200 1.556 0.0200 +KM3 S1 C6 SINGLE n 1.818 0.0148 1.818 0.0148 +KM3 N2 C10 SINGLE n 1.446 0.0100 1.446 0.0100 +KM3 C9 N2 SINGLE n 1.346 0.0100 1.346 0.0100 +KM3 C10 C8 SINGLE n 1.547 0.0194 1.547 0.0194 +KM3 C7 S1 SINGLE n 1.787 0.0200 1.787 0.0200 +KM3 O3 C9 DOUBLE n 1.240 0.0100 1.240 0.0100 +KM3 C9 N1 SINGLE n 1.346 0.0100 1.346 0.0100 +KM3 C8 C7 SINGLE n 1.529 0.0100 1.529 0.0100 +KM3 N1 C8 SINGLE n 1.447 0.0100 1.447 0.0100 +KM3 N1 H1 SINGLE n 1.013 0.0120 0.863 0.0172 +KM3 N2 H2 SINGLE n 1.013 0.0120 0.863 0.0172 +KM3 C10 H3 SINGLE n 1.092 0.0100 0.987 0.0184 +KM3 C8 H4 SINGLE n 1.092 0.0100 0.987 0.0184 +KM3 C7 H5 SINGLE n 1.092 0.0100 0.990 0.0100 +KM3 C7 H6 SINGLE n 1.092 0.0100 0.990 0.0100 +KM3 C6 H7 SINGLE n 1.092 0.0100 1.000 0.0100 +KM3 C5 H8 SINGLE n 1.092 0.0100 0.980 0.0163 +KM3 C5 H9 SINGLE n 1.092 0.0100 0.980 0.0163 +KM3 C4 H10 SINGLE n 1.092 0.0100 0.982 0.0163 +KM3 C4 H11 SINGLE n 1.092 0.0100 0.982 0.0163 +KM3 C3 H12 SINGLE n 1.092 0.0100 0.982 0.0161 +KM3 C3 H13 SINGLE n 1.092 0.0100 0.982 0.0161 +KM3 C2 H14 SINGLE n 1.092 0.0100 0.981 0.0172 +KM3 C2 H15 SINGLE n 1.092 0.0100 0.981 0.0172 +KM3 C25 H16 SINGLE n 1.092 0.0100 0.982 0.0161 +KM3 C25 H17 SINGLE n 1.092 0.0100 0.982 0.0161 +KM3 N6 H18 SINGLE n 1.013 0.0120 0.874 0.0200 +KM3 C26 H19 SINGLE n 1.092 0.0100 0.982 0.0163 +KM3 C26 H20 SINGLE n 1.092 0.0100 0.982 0.0163 +KM3 C23 H21 SINGLE n 1.092 0.0100 0.980 0.0176 +KM3 C23 H22 SINGLE n 1.092 0.0100 0.980 0.0176 +KM3 C24 H23 SINGLE n 1.092 0.0100 0.979 0.0175 +KM3 C24 H24 SINGLE n 1.092 0.0100 0.979 0.0175 +KM3 C11 H25 SINGLE n 1.092 0.0100 0.991 0.0200 +KM3 C11 H26 SINGLE n 1.092 0.0100 0.991 0.0200 +KM3 C17 H27 SINGLE n 1.092 0.0100 0.991 0.0200 +KM3 C17 H28 SINGLE n 1.092 0.0100 0.991 0.0200 +KM3 C16 H29 SINGLE n 1.085 0.0150 0.943 0.0157 +KM3 C15 H30 SINGLE n 1.085 0.0150 0.943 0.0187 +KM3 C14 H31 SINGLE n 1.085 0.0150 0.944 0.0160 +KM3 C13 H32 SINGLE n 1.085 0.0150 0.931 0.0200 +KM3 C22 H33 SINGLE n 1.085 0.0150 0.943 0.0157 +KM3 C21 H34 SINGLE n 1.085 0.0150 0.943 0.0187 +KM3 C20 H35 SINGLE n 1.085 0.0150 0.944 0.0160 +KM3 C19 H36 SINGLE n 1.085 0.0150 0.931 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +KM3 FE1 N3 C17 109.47 5.0 +KM3 FE1 N3 C11 109.47 5.0 +KM3 FE1 N3 C23 109.47 5.0 +KM3 FE1 N5 C18 120.9970 5.0 +KM3 FE1 N5 C22 120.9970 5.0 +KM3 FE1 N4 C12 120.9970 5.0 +KM3 FE1 N4 C16 120.9970 5.0 +KM3 N2 C9 O3 125.896 1.55 +KM3 N2 C9 N1 108.208 1.50 +KM3 O3 C9 N1 125.896 1.55 +KM3 C9 N1 C8 113.758 1.58 +KM3 C9 N1 H1 121.984 3.00 +KM3 C8 N1 H1 124.258 3.00 +KM3 C10 N2 C9 113.758 1.58 +KM3 C10 N2 H2 124.258 3.00 +KM3 C9 N2 H2 121.984 3.00 +KM3 C6 C10 N2 114.000 3.00 +KM3 C6 C10 C8 108.461 1.50 +KM3 C6 C10 H3 110.742 1.50 +KM3 N2 C10 C8 102.833 1.50 +KM3 N2 C10 H3 110.185 1.50 +KM3 C8 C10 H3 110.728 1.50 +KM3 C10 C8 C7 108.476 3.00 +KM3 C10 C8 N1 102.833 1.50 +KM3 C10 C8 H4 110.728 1.50 +KM3 C7 C8 N1 114.000 3.00 +KM3 C7 C8 H4 110.608 1.50 +KM3 N1 C8 H4 110.185 1.50 +KM3 S1 C7 C8 106.405 3.00 +KM3 S1 C7 H5 110.460 1.50 +KM3 S1 C7 H6 110.460 1.50 +KM3 C8 C7 H5 110.391 1.50 +KM3 C8 C7 H6 110.391 1.50 +KM3 H5 C7 H6 108.555 1.50 +KM3 C6 S1 C7 89.912 3.00 +KM3 C5 C6 C10 115.638 3.00 +KM3 C5 C6 S1 112.468 3.00 +KM3 C5 C6 H7 107.958 1.50 +KM3 C10 C6 S1 104.439 3.00 +KM3 C10 C6 H7 108.008 1.50 +KM3 S1 C6 H7 107.905 1.50 +KM3 C4 C5 C6 114.367 3.00 +KM3 C4 C5 H8 108.645 1.50 +KM3 C4 C5 H9 108.645 1.50 +KM3 C6 C5 H8 108.636 1.50 +KM3 C6 C5 H9 108.636 1.50 +KM3 H8 C5 H9 107.591 1.50 +KM3 C3 C4 C5 112.579 3.00 +KM3 C3 C4 H10 108.661 1.50 +KM3 C3 C4 H11 108.661 1.50 +KM3 C5 C4 H10 109.093 1.50 +KM3 C5 C4 H11 109.093 1.50 +KM3 H10 C4 H11 107.572 1.94 +KM3 C2 C3 C4 113.986 3.00 +KM3 C2 C3 H12 108.843 1.50 +KM3 C2 C3 H13 108.843 1.50 +KM3 C4 C3 H12 108.606 1.80 +KM3 C4 C3 H13 108.606 1.80 +KM3 H12 C3 H13 107.566 1.82 +KM3 C01 C2 C3 112.779 1.69 +KM3 C01 C2 H14 108.933 1.50 +KM3 C01 C2 H15 108.933 1.50 +KM3 C3 C2 H14 108.951 1.50 +KM3 C3 C2 H15 108.951 1.50 +KM3 H14 C2 H15 107.827 1.56 +KM3 O1 C01 N6 121.672 1.50 +KM3 O1 C01 C2 121.605 1.50 +KM3 N6 C01 C2 116.724 2.00 +KM3 C26 C25 C24 112.862 2.37 +KM3 C26 C25 H16 108.910 1.50 +KM3 C26 C25 H17 108.910 1.50 +KM3 C24 C25 H16 108.991 1.50 +KM3 C24 C25 H17 108.991 1.50 +KM3 H16 C25 H17 107.958 2.23 +KM3 C24 N6 C01 124.354 3.00 +KM3 C24 N6 H18 118.140 3.00 +KM3 C01 N6 H18 117.506 3.00 +KM3 C23 C26 C25 112.983 2.96 +KM3 C23 C26 H19 109.022 1.50 +KM3 C23 C26 H20 109.022 1.50 +KM3 C25 C26 H19 108.910 1.50 +KM3 C25 C26 H20 108.910 1.50 +KM3 H19 C26 H20 107.958 2.23 +KM3 N3 C23 C26 113.942 3.00 +KM3 N3 C23 H21 108.736 1.50 +KM3 N3 C23 H22 108.736 1.50 +KM3 C26 C23 H21 108.929 1.50 +KM3 C26 C23 H22 108.929 1.50 +KM3 H21 C23 H22 107.637 1.50 +KM3 C25 C24 N6 112.594 1.78 +KM3 C25 C24 H23 109.172 2.35 +KM3 C25 C24 H24 109.172 2.35 +KM3 N6 C24 H23 108.989 1.50 +KM3 N6 C24 H24 108.989 1.50 +KM3 H23 C24 H24 107.932 1.94 +KM3 C17 N3 C11 110.801 1.56 +KM3 C17 N3 C23 111.791 1.50 +KM3 C11 N3 C23 111.791 1.50 +KM3 N3 C11 C12 112.308 3.00 +KM3 N3 C11 H25 109.248 1.50 +KM3 N3 C11 H26 109.248 1.50 +KM3 C12 C11 H25 108.979 1.50 +KM3 C12 C11 H26 108.979 1.50 +KM3 H25 C11 H26 107.825 3.00 +KM3 C18 C17 N3 112.308 3.00 +KM3 C18 C17 H27 108.979 1.50 +KM3 C18 C17 H28 108.979 1.50 +KM3 N3 C17 H27 109.248 1.50 +KM3 N3 C17 H28 109.248 1.50 +KM3 H27 C17 H28 107.825 3.00 +KM3 C12 N4 C16 118.006 1.50 +KM3 N4 C16 C15 123.561 1.50 +KM3 N4 C16 H29 117.950 1.50 +KM3 C15 C16 H29 118.489 1.50 +KM3 C14 C15 C16 118.363 1.50 +KM3 C14 C15 H30 120.886 1.50 +KM3 C16 C15 H30 120.751 1.50 +KM3 C13 C14 C15 118.981 1.50 +KM3 C13 C14 H31 120.494 1.50 +KM3 C15 C14 H31 120.525 1.50 +KM3 C12 C13 C14 118.939 1.50 +KM3 C12 C13 H32 120.404 1.50 +KM3 C14 C13 H32 120.667 1.50 +KM3 C11 C12 C13 121.435 1.76 +KM3 C11 C12 N4 116.424 1.74 +KM3 C13 C12 N4 122.141 1.50 +KM3 C18 N5 C22 118.006 1.50 +KM3 C19 C18 C17 121.435 1.76 +KM3 C19 C18 N5 122.141 1.50 +KM3 C17 C18 N5 116.424 1.74 +KM3 N5 C22 C21 123.561 1.50 +KM3 N5 C22 H33 117.950 1.50 +KM3 C21 C22 H33 118.489 1.50 +KM3 C20 C21 C22 118.363 1.50 +KM3 C20 C21 H34 120.886 1.50 +KM3 C22 C21 H34 120.751 1.50 +KM3 C19 C20 C21 118.981 1.50 +KM3 C19 C20 H35 120.494 1.50 +KM3 C21 C20 H35 120.525 1.50 +KM3 C18 C19 C20 118.939 1.50 +KM3 C18 C19 H36 120.404 1.50 +KM3 C20 C19 H36 120.667 1.50 +KM3 N4 FE1 N3 85.43 9.39 +KM3 N4 FE1 N5 161.82 9.91 +KM3 N3 FE1 N5 85.43 9.39 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +KM3 sp3_sp3_1 C2 C3 C4 C5 180.000 10.0 3 +KM3 sp3_sp3_2 C01 C2 C3 C4 180.000 10.0 3 +KM3 sp2_sp3_1 O1 C01 C2 C3 120.000 20.0 6 +KM3 sp2_sp2_1 O1 C01 N6 C24 0.000 5.0 2 +KM3 sp3_sp3_3 C24 C25 C26 C23 180.000 10.0 3 +KM3 sp3_sp3_4 N6 C24 C25 C26 180.000 10.0 3 +KM3 sp2_sp3_2 C01 N6 C24 C25 120.000 20.0 6 +KM3 sp3_sp3_5 N3 C23 C26 C25 180.000 10.0 3 +KM3 sp3_sp3_6 C26 C23 N3 C17 -60.000 10.0 3 +KM3 sp2_sp2_2 O3 C9 N1 C8 180.000 5.0 1 +KM3 sp2_sp2_3 O3 C9 N2 C10 180.000 5.0 1 +KM3 sp3_sp3_7 C12 C11 N3 C17 180.000 10.0 3 +KM3 sp3_sp3_8 C18 C17 N3 C11 -60.000 10.0 3 +KM3 sp2_sp3_3 C13 C12 C11 N3 -90.000 20.0 6 +KM3 sp2_sp3_4 C19 C18 C17 N3 -90.000 20.0 6 +KM3 const_0 C15 C16 N4 C12 0.000 0.0 1 +KM3 const_1 C11 C12 N4 C16 180.000 0.0 1 +KM3 const_2 C14 C15 C16 N4 0.000 0.0 1 +KM3 const_3 C13 C14 C15 C16 0.000 0.0 1 +KM3 const_4 C12 C13 C14 C15 0.000 0.0 1 +KM3 const_5 C11 C12 C13 C14 180.000 0.0 1 +KM3 const_6 C17 C18 N5 C22 180.000 0.0 1 +KM3 const_7 C21 C22 N5 C18 0.000 0.0 1 +KM3 sp2_sp3_5 C9 N1 C8 C10 0.000 20.0 6 +KM3 const_8 C17 C18 C19 C20 180.000 0.0 1 +KM3 const_9 C20 C21 C22 N5 0.000 0.0 1 +KM3 const_10 C19 C20 C21 C22 0.000 0.0 1 +KM3 const_11 C18 C19 C20 C21 0.000 0.0 1 +KM3 sp2_sp3_6 C9 N2 C10 C6 120.000 20.0 6 +KM3 sp3_sp3_9 C6 C10 C8 C7 60.000 10.0 3 +KM3 sp3_sp3_10 N2 C10 C6 C5 60.000 10.0 3 +KM3 sp3_sp3_11 S1 C7 C8 C10 -60.000 10.0 3 +KM3 sp3_sp3_12 C8 C7 S1 C6 60.000 10.0 3 +KM3 sp3_sp3_13 C5 C6 S1 C7 180.000 10.0 3 +KM3 sp3_sp3_14 C4 C5 C6 C10 180.000 10.0 3 +KM3 sp3_sp3_15 C3 C4 C5 C6 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +KM3 chir_1 C10 N2 C6 C8 positive +KM3 chir_2 C8 N1 C7 C10 negative +KM3 chir_3 C6 S1 C10 C5 positive +KM3 chir_4 N3 C17 C11 C23 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +KM3 plan-8 FE1 0.060 +KM3 plan-8 N5 0.060 +KM3 plan-8 C18 0.060 +KM3 plan-8 C22 0.060 +KM3 plan-9 FE1 0.060 +KM3 plan-9 N4 0.060 +KM3 plan-9 C12 0.060 +KM3 plan-9 C16 0.060 +KM3 plan-1 C11 0.020 +KM3 plan-1 C12 0.020 +KM3 plan-1 C13 0.020 +KM3 plan-1 C14 0.020 +KM3 plan-1 C15 0.020 +KM3 plan-1 C16 0.020 +KM3 plan-1 H29 0.020 +KM3 plan-1 H30 0.020 +KM3 plan-1 H31 0.020 +KM3 plan-1 H32 0.020 +KM3 plan-1 N4 0.020 +KM3 plan-2 C17 0.020 +KM3 plan-2 C18 0.020 +KM3 plan-2 C19 0.020 +KM3 plan-2 C20 0.020 +KM3 plan-2 C21 0.020 +KM3 plan-2 C22 0.020 +KM3 plan-2 H33 0.020 +KM3 plan-2 H34 0.020 +KM3 plan-2 H35 0.020 +KM3 plan-2 H36 0.020 +KM3 plan-2 N5 0.020 +KM3 plan-3 C9 0.020 +KM3 plan-3 N1 0.020 +KM3 plan-3 N2 0.020 +KM3 plan-3 O3 0.020 +KM3 plan-4 C8 0.020 +KM3 plan-4 C9 0.020 +KM3 plan-4 H1 0.020 +KM3 plan-4 N1 0.020 +KM3 plan-5 C10 0.020 +KM3 plan-5 C9 0.020 +KM3 plan-5 H2 0.020 +KM3 plan-5 N2 0.020 +KM3 plan-6 C01 0.020 +KM3 plan-6 C2 0.020 +KM3 plan-6 N6 0.020 +KM3 plan-6 O1 0.020 +KM3 plan-7 C01 0.020 +KM3 plan-7 C24 0.020 +KM3 plan-7 H18 0.020 +KM3 plan-7 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KM3 ring-1 C9 NO +KM3 ring-1 N1 NO +KM3 ring-1 N2 NO +KM3 ring-1 C10 NO +KM3 ring-1 C8 NO +KM3 ring-2 N4 YES +KM3 ring-2 C16 YES +KM3 ring-2 C15 YES +KM3 ring-2 C14 YES +KM3 ring-2 C13 YES +KM3 ring-2 C12 YES +KM3 ring-3 N5 YES +KM3 ring-3 C18 YES +KM3 ring-3 C22 YES +KM3 ring-3 C21 YES +KM3 ring-3 C20 YES +KM3 ring-3 C19 YES +KM3 ring-4 C10 NO +KM3 ring-4 C8 NO +KM3 ring-4 C7 NO +KM3 ring-4 S1 NO +KM3 ring-4 C6 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KM3 acedrg 311 'dictionary generator' +KM3 'acedrg_database' 12 'data source' +KM3 rdkit 2019.09.1 'Chemoinformatics tool' +KM3 servalcat 0.4.93 'optimization tool' +KM3 metalCoord 0.1.63 'metal coordination analysis' diff --git a/k/KOX.cif b/k/KOX.cif index 003892f83..614776012 100644 --- a/k/KOX.cif +++ b/k/KOX.cif @@ -21,34 +21,31 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -_chem_comp_atom.pdbx_model_Cartn_x_ideal -_chem_comp_atom.pdbx_model_Cartn_y_ideal -_chem_comp_atom.pdbx_model_Cartn_z_ideal -KOX C10 C CR16 0 -13.701 -9.813 10.893 -13.701 -9.813 10.893 -KOX C15 C CR16 0 -16.125 -18.577 11.143 -16.125 -18.577 11.143 -KOX O01 O O 0 -12.931 -19.147 12.302 -12.931 -19.147 12.302 -KOX C02 C CR6 0 -13.828 -18.653 11.615 -13.828 -18.653 11.615 -KOX N03 N NRD6 0 -13.600 -17.465 10.936 -13.600 -17.465 10.936 -KOX C04 C CR6 0 -14.597 -16.703 10.603 -14.597 -16.703 10.603 -KOX S05 S S2 0 -14.289 -15.026 10.173 -14.289 -15.026 10.173 -KOX C06 C CH2 0 -14.475 -13.981 11.654 -14.475 -13.981 11.654 -KOX C07 C CR6 0 -14.192 -12.525 11.388 -14.192 -12.525 11.388 -KOX C08 C CR16 0 -15.241 -11.609 11.276 -15.241 -11.609 11.276 -KOX C09 C CR16 0 -14.997 -10.266 11.031 -14.997 -10.266 11.031 -KOX C11 C CR16 0 -12.644 -10.692 10.998 -12.644 -10.692 10.998 -KOX C12 C CR6 0 -12.893 -12.035 11.243 -12.893 -12.035 11.243 -KOX CL13 CL CL 0 -11.516 -13.105 11.366 -11.516 -13.105 11.366 -KOX C14 C CH2 0 -16.016 -17.192 10.571 -16.016 -17.192 10.571 -KOX N16 N NRD6 0 -15.057 -19.288 11.528 -15.057 -19.288 11.528 -KOX H1 H H 0 -13.536 -8.903 10.727 -13.536 -8.903 10.727 -KOX H2 H H 0 -16.965 -19.018 11.261 -16.965 -19.018 11.261 -KOX H3 H H 0 -13.879 -14.311 12.357 -13.879 -14.311 12.357 -KOX H4 H H 0 -15.397 -14.077 11.972 -15.397 -14.077 11.972 -KOX H5 H H 0 -16.131 -11.910 11.369 -16.131 -11.910 11.369 -KOX H6 H H 0 -15.718 -9.661 10.959 -15.718 -9.661 10.959 -KOX H7 H H 0 -11.761 -10.386 10.904 -11.761 -10.386 10.904 -KOX H8 H H 0 -16.328 -17.202 9.641 -16.328 -17.202 9.641 -KOX H9 H H 0 -16.575 -16.581 11.096 -16.575 -16.581 11.096 +KOX C10 C CR16 0 -13.701 -9.813 10.893 +KOX C15 C CR16 0 -16.125 -18.577 11.143 +KOX O01 O O 0 -12.931 -19.147 12.302 +KOX C02 C CR6 0 -13.828 -18.653 11.615 +KOX N03 N NRD6 0 -13.600 -17.465 10.936 +KOX C04 C CR6 0 -14.597 -16.703 10.603 +KOX S05 S S2 0 -14.289 -15.026 10.173 +KOX C06 C CH2 0 -14.475 -13.981 11.654 +KOX C07 C CR6 0 -14.192 -12.525 11.388 +KOX C08 C CR16 0 -15.241 -11.609 11.276 +KOX C09 C CR16 0 -14.997 -10.266 11.031 +KOX C11 C CR16 0 -12.644 -10.692 10.998 +KOX C12 C CR6 0 -12.893 -12.035 11.243 +KOX CL13 CL CL 0 -11.516 -13.105 11.366 +KOX C14 C CH2 0 -16.016 -17.192 10.571 +KOX N16 N NRD6 0 -15.057 -19.288 11.528 +KOX H1 H H 0 -13.536 -8.903 10.727 +KOX H2 H H 0 -16.965 -19.018 11.261 +KOX H3 H H 0 -13.879 -14.311 12.357 +KOX H4 H H 0 -15.397 -14.077 11.972 +KOX H5 H H 0 -16.131 -11.910 11.369 +KOX H6 H H 0 -15.718 -9.661 10.959 +KOX H7 H H 0 -11.761 -10.386 10.904 +KOX H8 H H 0 -16.328 -17.202 9.641 +KOX H9 H H 0 -16.575 -16.581 11.096 loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id diff --git a/k/KQB.cif b/k/KQB.cif new file mode 100644 index 000000000..fa52cf067 --- /dev/null +++ b/k/KQB.cif @@ -0,0 +1,66 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +KQB KQB "trifluoromagnesate monohydrate" NON-POLYMER 4 0 . + +data_comp_KQB +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +KQB O1 O1 O O -1 -6.524 1.619 -7.689 +KQB F1 F1 F F -1.00 -4.372 2.586 -9.387 +KQB MG1 MG1 MG MG 0.00 -4.690 0.885 -8.307 +KQB F2 F2 F F -1.00 -2.883 0.160 -8.916 +KQB F3 F3 F F -1.00 -5.008 -0.817 -7.227 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +KQB O1 MG1 SING 2.07 0.06 2.07 0.06 +KQB F1 MG1 SING 2.04 0.12 2.04 0.12 +KQB MG1 F2 SING 2.04 0.12 2.04 0.12 +KQB MG1 F3 SING 2.04 0.12 2.04 0.12 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KQB acedrg 311 'dictionary generator' +KQB 'acedrg_database' 12 'data source' +KQB rdkit 2019.09.1 'Chemoinformatics tool' +KQB metalCoord 0.1.63 'metal coordination analysis' +KQB servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +KQB O1 MG1 F1 90.0 5.0 +KQB O1 MG1 F2 180.0 5.0 +KQB O1 MG1 F3 90.0 5.0 +KQB F1 MG1 F2 90.0 5.0 +KQB F1 MG1 F3 180.0 5.0 +KQB F2 MG1 F3 90.0 5.0 diff --git a/k/KSB.cif b/k/KSB.cif new file mode 100644 index 000000000..4340327dc --- /dev/null +++ b/k/KSB.cif @@ -0,0 +1,736 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +KSB KSB "lambda-[Ru(tap2-dppz-CN)]2+" NON-POLYMER 73 52 . + +data_comp_KSB +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +KSB RU RU RU RU 0.00 20.028 18.922 0.735 +KSB C1 C1 C CR66 0 18.370 19.064 2.993 +KSB C10 C10 C CR66 0 19.677 18.663 3.505 +KSB C11 C11 C CR16 0 22.140 17.911 4.419 +KSB C12 C12 C CR16 0 21.856 18.114 3.062 +KSB C13 C13 C CR66 0 17.932 18.721 7.959 +KSB C14 C14 C CR16 0 18.100 18.546 9.359 +KSB C15 C15 C CR66 0 16.654 19.114 7.460 +KSB C16 C16 C CR16 0 15.600 19.316 8.359 +KSB C17 C17 C CR6 0 15.792 19.138 9.713 +KSB C18 C18 C CR16 0 17.052 18.751 10.205 +KSB C19 C19 C CR66 0 21.799 21.041 0.437 +KSB C2 C2 C CR16 0 17.066 19.585 1.184 +KSB C20 C20 C CR16 0 19.984 21.958 1.497 +KSB C21 C21 C CR16 0 20.598 23.215 1.466 +KSB C22 C22 C CR66 0 22.424 22.316 0.404 +KSB C23 C23 C CR16 0 23.718 22.448 -0.188 +KSB C24 C24 C CR16 0 24.356 21.385 -0.715 +KSB C25 C25 C CR66 0 23.763 20.085 -0.704 +KSB C26 C26 C CR66 0 22.477 19.910 -0.125 +KSB C27 C27 C CR16 0 23.820 17.844 -1.201 +KSB C28 C28 C CR16 0 22.554 17.675 -0.630 +KSB C29 C29 C CR66 0 19.056 16.911 -0.919 +KSB C3 C3 C CR16 0 15.942 19.815 1.989 +KSB C30 C30 C CR16 0 19.637 15.824 1.015 +KSB C31 C31 C CR16 0 19.273 14.601 0.440 +KSB C32 C32 C CR66 0 18.686 15.670 -1.505 +KSB C33 C33 C CR16 0 18.188 15.648 -2.844 +KSB C34 C34 C CR16 0 18.063 16.781 -3.562 +KSB C35 C35 C CR66 0 18.424 18.049 -3.012 +KSB C36 C36 C CR66 0 18.924 18.116 -1.683 +KSB C37 C37 C CR16 0 18.643 20.328 -3.187 +KSB C38 C38 C CR16 0 19.135 20.391 -1.878 +KSB C39 C39 C CSP 0 14.700 19.349 10.631 +KSB C4 C4 C CR16 0 16.059 19.657 3.344 +KSB C5 C5 C CR66 0 17.292 19.273 3.886 +KSB C6 C6 C CR66 0 17.481 19.088 5.325 +KSB C7 C7 C CR66 0 18.760 18.695 5.826 +KSB C8 C8 C CR66 0 19.869 18.482 4.896 +KSB C9 C9 C CR16 0 21.141 18.096 5.337 +KSB N1 N1 N NRD6 1 20.669 18.480 2.602 +KSB N10 N10 N NRD6 0 18.808 14.510 -0.785 +KSB N11 N11 N NRD6 0 18.293 19.195 -3.752 +KSB N12 N12 N NRD6 1 19.276 19.304 -1.134 +KSB N2 N2 N NRD6 1 18.250 19.222 1.654 +KSB N3 N3 N NRD6 0 16.445 19.293 6.134 +KSB N4 N4 N NRD6 0 18.977 18.516 7.126 +KSB N5 N5 N NRD6 1 20.572 20.883 0.990 +KSB N6 N6 N NRD6 0 21.785 23.405 0.938 +KSB N7 N7 N NRD6 0 24.422 19.012 -1.244 +KSB N74 N74 N NSP 0 13.834 19.516 11.358 +KSB N8 N8 N NRD6 1 21.888 18.690 -0.100 +KSB N9 N9 N NRD6 1 19.533 16.965 0.349 +KSB H1 H1 H H 0 23.003 17.652 4.692 +KSB H2 H2 H H 0 22.549 17.985 2.440 +KSB H3 H3 H H 0 18.940 18.287 9.700 +KSB H4 H4 H H 0 14.758 19.574 8.033 +KSB H5 H5 H H 0 17.178 18.631 11.130 +KSB H6 H6 H H 0 16.975 19.696 0.255 +KSB H7 H7 H H 0 19.123 21.872 1.891 +KSB H8 H8 H H 0 20.140 23.960 1.841 +KSB H9 H9 H H 0 24.132 23.295 -0.209 +KSB H10 H10 H H 0 25.209 21.501 -1.100 +KSB H11 H11 H H 0 24.263 17.088 -1.572 +KSB H12 H12 H H 0 22.161 16.809 -0.624 +KSB H13 H13 H H 0 15.124 20.072 1.603 +KSB H14 H14 H H 0 19.969 15.837 1.906 +KSB H15 H15 H H 0 19.365 13.806 0.954 +KSB H16 H16 H H 0 17.942 14.824 -3.232 +KSB H17 H17 H H 0 17.731 16.737 -4.443 +KSB H18 H18 H H 0 18.559 21.133 -3.686 +KSB H19 H19 H H 0 19.375 21.236 -1.513 +KSB H20 H20 H H 0 15.313 19.807 3.901 +KSB H21 H21 H H 0 21.315 17.964 6.253 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KSB C1 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +KSB C10 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +KSB C11 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +KSB C12 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +KSB C13 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +KSB C14 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|C<2>,1|N<2>,2|C<3>} +KSB C15 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|C<2>,1|H<1>,3|C<3>} +KSB C16 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(H){1|H<1>,1|N<2>,2|C<3>} +KSB C17 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CN){1|C<3>,1|H<1>,1|N<2>} +KSB C18 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<2>} +KSB C19 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +KSB C2 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +KSB C20 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +KSB C21 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +KSB C22 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +KSB C23 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +KSB C24 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +KSB C25 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +KSB C26 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +KSB C27 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +KSB C28 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +KSB C29 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +KSB C3 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +KSB C30 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +KSB C31 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +KSB C32 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +KSB C33 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +KSB C34 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +KSB C35 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +KSB C36 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +KSB C37 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +KSB C38 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +KSB C39 C(C[6a]C[6a]2)(N) +KSB C4 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +KSB C5 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +KSB C6 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +KSB C7 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +KSB C8 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +KSB C9 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +KSB N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +KSB N10 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +KSB N11 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +KSB N12 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +KSB N2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +KSB N3 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +KSB N4 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +KSB N5 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +KSB N6 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +KSB N7 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +KSB N74 N(CC[6a]) +KSB N8 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +KSB N9 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +KSB H1 H(C[6a]C[6a]2) +KSB H2 H(C[6a]C[6a]N[6a]) +KSB H3 H(C[6a]C[6a,6a]C[6a]) +KSB H4 H(C[6a]C[6a,6a]C[6a]) +KSB H5 H(C[6a]C[6a]2) +KSB H6 H(C[6a]C[6a]N[6a]) +KSB H7 H(C[6a]C[6a]N[6a]) +KSB H8 H(C[6a]C[6a]N[6a]) +KSB H9 H(C[6a]C[6a,6a]C[6a]) +KSB H10 H(C[6a]C[6a,6a]C[6a]) +KSB H11 H(C[6a]C[6a]N[6a]) +KSB H12 H(C[6a]C[6a]N[6a]) +KSB H13 H(C[6a]C[6a]2) +KSB H14 H(C[6a]C[6a]N[6a]) +KSB H15 H(C[6a]C[6a]N[6a]) +KSB H16 H(C[6a]C[6a,6a]C[6a]) +KSB H17 H(C[6a]C[6a,6a]C[6a]) +KSB H18 H(C[6a]C[6a]N[6a]) +KSB H19 H(C[6a]C[6a]N[6a]) +KSB H20 H(C[6a]C[6a,6a]C[6a]) +KSB H21 H(C[6a]C[6a,6a]C[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +KSB N12 RU SINGLE n 2.07 0.06 2.07 0.06 +KSB N8 RU SINGLE n 2.07 0.06 2.07 0.06 +KSB N9 RU SINGLE n 2.07 0.06 2.07 0.06 +KSB RU N5 SINGLE n 2.07 0.06 2.07 0.06 +KSB RU N2 SINGLE n 2.07 0.06 2.07 0.06 +KSB RU N1 SINGLE n 2.07 0.06 2.07 0.06 +KSB C35 N11 SINGLE y 1.370 0.0100 1.370 0.0100 +KSB C37 N11 DOUBLE y 1.312 0.0100 1.312 0.0100 +KSB C34 C35 DOUBLE y 1.427 0.0100 1.427 0.0100 +KSB C33 C34 SINGLE y 1.343 0.0100 1.343 0.0100 +KSB C35 C36 SINGLE y 1.433 0.0200 1.433 0.0200 +KSB C37 C38 SINGLE y 1.397 0.0157 1.397 0.0157 +KSB C32 C33 DOUBLE y 1.427 0.0100 1.427 0.0100 +KSB C29 C36 DOUBLE y 1.446 0.0200 1.446 0.0200 +KSB C36 N12 SINGLE y 1.357 0.0106 1.357 0.0106 +KSB C38 N12 DOUBLE y 1.326 0.0100 1.326 0.0100 +KSB C29 C32 SINGLE y 1.433 0.0200 1.433 0.0200 +KSB C32 N10 SINGLE y 1.370 0.0100 1.370 0.0100 +KSB C27 N7 DOUBLE y 1.312 0.0100 1.312 0.0100 +KSB C25 N7 SINGLE y 1.370 0.0100 1.370 0.0100 +KSB C27 C28 SINGLE y 1.397 0.0157 1.397 0.0157 +KSB C29 N9 SINGLE y 1.357 0.0106 1.357 0.0106 +KSB C24 C25 DOUBLE y 1.427 0.0100 1.427 0.0100 +KSB C25 C26 SINGLE y 1.433 0.0200 1.433 0.0200 +KSB C23 C24 SINGLE y 1.343 0.0100 1.343 0.0100 +KSB C31 N10 DOUBLE y 1.312 0.0100 1.312 0.0100 +KSB C28 N8 DOUBLE y 1.326 0.0100 1.326 0.0100 +KSB C26 N8 SINGLE y 1.357 0.0106 1.357 0.0106 +KSB C19 C26 DOUBLE y 1.446 0.0200 1.446 0.0200 +KSB C22 C23 DOUBLE y 1.427 0.0100 1.427 0.0100 +KSB C30 N9 DOUBLE y 1.326 0.0100 1.326 0.0100 +KSB C19 C22 SINGLE y 1.433 0.0200 1.433 0.0200 +KSB C19 N5 SINGLE y 1.357 0.0106 1.357 0.0106 +KSB C22 N6 SINGLE y 1.370 0.0100 1.370 0.0100 +KSB C30 C31 SINGLE y 1.397 0.0157 1.397 0.0157 +KSB C20 N5 DOUBLE y 1.326 0.0100 1.326 0.0100 +KSB C21 N6 DOUBLE y 1.312 0.0100 1.312 0.0100 +KSB C2 N2 SINGLE y 1.325 0.0104 1.325 0.0104 +KSB C2 C3 DOUBLE y 1.402 0.0103 1.402 0.0103 +KSB C20 C21 SINGLE y 1.397 0.0157 1.397 0.0157 +KSB C1 N2 DOUBLE y 1.352 0.0100 1.352 0.0100 +KSB C3 C4 SINGLE y 1.369 0.0100 1.369 0.0100 +KSB C12 N1 SINGLE y 1.325 0.0104 1.325 0.0104 +KSB C10 N1 DOUBLE y 1.352 0.0100 1.352 0.0100 +KSB C11 C12 DOUBLE y 1.402 0.0103 1.402 0.0103 +KSB C1 C10 SINGLE y 1.452 0.0200 1.452 0.0200 +KSB C1 C5 SINGLE y 1.416 0.0200 1.416 0.0200 +KSB C4 C5 DOUBLE y 1.398 0.0100 1.398 0.0100 +KSB C10 C8 SINGLE y 1.416 0.0200 1.416 0.0200 +KSB C5 C6 SINGLE y 1.460 0.0100 1.460 0.0100 +KSB C11 C9 SINGLE y 1.369 0.0100 1.369 0.0100 +KSB C8 C9 DOUBLE y 1.398 0.0100 1.398 0.0100 +KSB C7 C8 SINGLE y 1.460 0.0100 1.460 0.0100 +KSB C6 C7 DOUBLE y 1.425 0.0100 1.425 0.0100 +KSB C6 N3 SINGLE y 1.329 0.0100 1.329 0.0100 +KSB C7 N4 SINGLE y 1.329 0.0100 1.329 0.0100 +KSB C15 N3 DOUBLE y 1.355 0.0100 1.355 0.0100 +KSB C13 N4 DOUBLE y 1.353 0.0100 1.353 0.0100 +KSB C13 C15 SINGLE y 1.430 0.0103 1.430 0.0103 +KSB C15 C16 SINGLE y 1.400 0.0100 1.400 0.0100 +KSB C13 C14 SINGLE y 1.422 0.0100 1.422 0.0100 +KSB C16 C17 DOUBLE y 1.378 0.0112 1.378 0.0112 +KSB C14 C18 DOUBLE y 1.363 0.0100 1.363 0.0100 +KSB C17 C18 SINGLE y 1.405 0.0142 1.405 0.0142 +KSB C17 C39 SINGLE n 1.442 0.0100 1.442 0.0100 +KSB C39 N74 TRIPLE n 1.143 0.0104 1.143 0.0104 +KSB C11 H1 SINGLE n 1.085 0.0150 0.941 0.0183 +KSB C12 H2 SINGLE n 1.085 0.0150 0.942 0.0200 +KSB C14 H3 SINGLE n 1.085 0.0150 0.943 0.0200 +KSB C16 H4 SINGLE n 1.085 0.0150 0.939 0.0105 +KSB C18 H5 SINGLE n 1.085 0.0150 0.941 0.0196 +KSB C2 H6 SINGLE n 1.085 0.0150 0.942 0.0200 +KSB C20 H7 SINGLE n 1.085 0.0150 0.951 0.0200 +KSB C21 H8 SINGLE n 1.085 0.0150 0.951 0.0200 +KSB C23 H9 SINGLE n 1.085 0.0150 0.943 0.0165 +KSB C24 H10 SINGLE n 1.085 0.0150 0.943 0.0165 +KSB C27 H11 SINGLE n 1.085 0.0150 0.951 0.0200 +KSB C28 H12 SINGLE n 1.085 0.0150 0.951 0.0200 +KSB C3 H13 SINGLE n 1.085 0.0150 0.941 0.0183 +KSB C30 H14 SINGLE n 1.085 0.0150 0.951 0.0200 +KSB C31 H15 SINGLE n 1.085 0.0150 0.951 0.0200 +KSB C33 H16 SINGLE n 1.085 0.0150 0.943 0.0165 +KSB C34 H17 SINGLE n 1.085 0.0150 0.943 0.0165 +KSB C37 H18 SINGLE n 1.085 0.0150 0.951 0.0200 +KSB C38 H19 SINGLE n 1.085 0.0150 0.951 0.0200 +KSB C4 H20 SINGLE n 1.085 0.0150 0.943 0.0165 +KSB C9 H21 SINGLE n 1.085 0.0150 0.943 0.0165 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +KSB RU N12 C36 121.1445 5.0 +KSB RU N12 C38 121.1445 5.0 +KSB RU N8 C28 121.1445 5.0 +KSB RU N8 C26 121.1445 5.0 +KSB RU N9 C29 121.1445 5.0 +KSB RU N9 C30 121.1445 5.0 +KSB RU N5 C19 121.1445 5.0 +KSB RU N5 C20 121.1445 5.0 +KSB RU N2 C2 121.4075 5.0 +KSB RU N2 C1 121.4075 5.0 +KSB RU N1 C12 121.4075 5.0 +KSB RU N1 C10 121.4075 5.0 +KSB N2 C1 C10 117.460 1.50 +KSB N2 C1 C5 122.586 1.50 +KSB C10 C1 C5 119.954 1.50 +KSB N1 C10 C1 117.460 1.50 +KSB N1 C10 C8 122.586 1.50 +KSB C1 C10 C8 119.954 1.50 +KSB C12 C11 C9 118.678 1.50 +KSB C12 C11 H1 120.472 1.50 +KSB C9 C11 H1 120.850 1.50 +KSB N1 C12 C11 124.071 1.50 +KSB N1 C12 H2 117.760 1.50 +KSB C11 C12 H2 118.169 1.50 +KSB N4 C13 C15 121.394 1.50 +KSB N4 C13 C14 119.252 1.50 +KSB C15 C13 C14 119.354 1.50 +KSB C13 C14 C18 120.469 1.50 +KSB C13 C14 H3 119.597 1.53 +KSB C18 C14 H3 119.934 1.50 +KSB N3 C15 C13 121.394 1.50 +KSB N3 C15 C16 119.199 1.50 +KSB C13 C15 C16 119.408 1.50 +KSB C15 C16 C17 120.323 1.50 +KSB C15 C16 H4 119.539 1.63 +KSB C17 C16 H4 120.138 1.50 +KSB C16 C17 C18 119.761 1.50 +KSB C16 C17 C39 120.411 2.79 +KSB C18 C17 C39 119.828 1.50 +KSB C14 C18 C17 120.685 1.50 +KSB C14 C18 H5 119.329 1.50 +KSB C17 C18 H5 119.985 1.50 +KSB C26 C19 C22 119.877 1.50 +KSB C26 C19 N5 119.908 1.50 +KSB C22 C19 N5 120.215 1.50 +KSB N2 C2 C3 124.071 1.50 +KSB N2 C2 H6 117.760 1.50 +KSB C3 C2 H6 118.169 1.50 +KSB N5 C20 C21 122.153 1.50 +KSB N5 C20 H7 118.851 3.00 +KSB C21 C20 H7 118.996 2.52 +KSB N6 C21 C20 122.209 1.50 +KSB N6 C21 H8 118.759 1.50 +KSB C20 C21 H8 119.032 2.52 +KSB C23 C22 C19 119.625 1.50 +KSB C23 C22 N6 120.160 1.50 +KSB C19 C22 N6 120.215 1.50 +KSB C24 C23 C22 120.498 1.50 +KSB C24 C23 H9 119.806 1.50 +KSB C22 C23 H9 119.696 1.50 +KSB C25 C24 C23 120.498 1.50 +KSB C25 C24 H10 119.696 1.50 +KSB C23 C24 H10 119.806 1.50 +KSB N7 C25 C24 120.160 1.50 +KSB N7 C25 C26 120.215 1.50 +KSB C24 C25 C26 119.625 1.50 +KSB C25 C26 N8 120.215 1.50 +KSB C25 C26 C19 119.877 1.50 +KSB N8 C26 C19 119.908 1.50 +KSB N7 C27 C28 122.209 1.50 +KSB N7 C27 H11 118.759 1.50 +KSB C28 C27 H11 119.032 2.52 +KSB C27 C28 N8 122.153 1.50 +KSB C27 C28 H12 118.996 2.52 +KSB N8 C28 H12 118.851 3.00 +KSB C36 C29 C32 119.877 1.50 +KSB C36 C29 N9 119.908 1.50 +KSB C32 C29 N9 120.215 1.50 +KSB C2 C3 C4 118.678 1.50 +KSB C2 C3 H13 120.472 1.50 +KSB C4 C3 H13 120.850 1.50 +KSB N9 C30 C31 122.153 1.50 +KSB N9 C30 H14 118.851 3.00 +KSB C31 C30 H14 118.996 2.52 +KSB N10 C31 C30 122.209 1.50 +KSB N10 C31 H15 118.759 1.50 +KSB C30 C31 H15 119.032 2.52 +KSB C33 C32 C29 119.625 1.50 +KSB C33 C32 N10 120.160 1.50 +KSB C29 C32 N10 120.215 1.50 +KSB C34 C33 C32 120.498 1.50 +KSB C34 C33 H16 119.806 1.50 +KSB C32 C33 H16 119.696 1.50 +KSB C35 C34 C33 120.498 1.50 +KSB C35 C34 H17 119.696 1.50 +KSB C33 C34 H17 119.806 1.50 +KSB N11 C35 C34 120.160 1.50 +KSB N11 C35 C36 120.215 1.50 +KSB C34 C35 C36 119.625 1.50 +KSB C35 C36 C29 119.877 1.50 +KSB C35 C36 N12 120.215 1.50 +KSB C29 C36 N12 119.908 1.50 +KSB N11 C37 C38 122.209 1.50 +KSB N11 C37 H18 118.759 1.50 +KSB C38 C37 H18 119.032 2.52 +KSB C37 C38 N12 122.153 1.50 +KSB C37 C38 H19 118.996 2.52 +KSB N12 C38 H19 118.851 3.00 +KSB C17 C39 N74 180.000 3.00 +KSB C3 C4 C5 119.240 1.50 +KSB C3 C4 H20 120.391 1.50 +KSB C5 C4 H20 120.369 1.50 +KSB C1 C5 C4 118.239 1.50 +KSB C1 C5 C6 120.424 1.50 +KSB C4 C5 C6 121.337 1.50 +KSB C5 C6 C7 119.623 1.50 +KSB C5 C6 N3 118.567 1.50 +KSB C7 C6 N3 121.811 1.50 +KSB C8 C7 C6 119.623 1.50 +KSB C8 C7 N4 118.567 1.50 +KSB C6 C7 N4 121.811 1.50 +KSB C10 C8 C9 118.239 1.50 +KSB C10 C8 C7 120.424 1.50 +KSB C9 C8 C7 121.337 1.50 +KSB C11 C9 C8 119.240 1.50 +KSB C11 C9 H21 120.391 1.50 +KSB C8 C9 H21 120.369 1.50 +KSB C12 N1 C10 117.185 1.50 +KSB C32 N10 C31 117.496 1.50 +KSB C35 N11 C37 117.496 1.50 +KSB C36 N12 C38 117.711 1.50 +KSB C2 N2 C1 117.185 1.50 +KSB C6 N3 C15 116.796 1.50 +KSB C7 N4 C13 116.796 1.50 +KSB C19 N5 C20 117.711 1.50 +KSB C22 N6 C21 117.496 1.50 +KSB C27 N7 C25 117.496 1.50 +KSB C28 N8 C26 117.711 1.50 +KSB C29 N9 C30 117.711 1.50 +KSB N12 RU N5 90.0 2.69 +KSB N12 RU N8 90.0 2.69 +KSB N12 RU N9 90.0 2.69 +KSB N12 RU N1 180.0 3.12 +KSB N12 RU N2 90.0 2.69 +KSB N5 RU N8 90.0 2.69 +KSB N5 RU N9 180.0 3.12 +KSB N5 RU N1 90.0 2.69 +KSB N5 RU N2 90.0 2.69 +KSB N8 RU N9 90.0 2.69 +KSB N8 RU N1 90.0 2.69 +KSB N8 RU N2 180.0 3.12 +KSB N9 RU N1 90.0 2.69 +KSB N9 RU N2 90.0 2.69 +KSB N1 RU N2 90.0 2.69 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +KSB const_0 N2 C1 C10 N1 0.000 0.0 1 +KSB const_1 N2 C1 C5 C4 0.000 0.0 1 +KSB const_2 C10 C1 N2 C2 180.000 0.0 1 +KSB const_3 C26 C19 C22 C23 0.000 0.0 1 +KSB const_4 C22 C19 C26 C25 0.000 0.0 1 +KSB const_5 C26 C19 N5 C20 180.000 0.0 1 +KSB const_6 N2 C2 C3 C4 0.000 0.0 1 +KSB const_7 C3 C2 N2 C1 0.000 0.0 1 +KSB const_8 N5 C20 C21 N6 0.000 0.0 1 +KSB const_9 C21 C20 N5 C19 0.000 0.0 1 +KSB const_10 C20 C21 N6 C22 0.000 0.0 1 +KSB const_11 C19 C22 C23 C24 0.000 0.0 1 +KSB const_12 C23 C22 N6 C21 180.000 0.0 1 +KSB const_13 C22 C23 C24 C25 0.000 0.0 1 +KSB const_14 C23 C24 C25 N7 180.000 0.0 1 +KSB const_15 N7 C25 C26 N8 0.000 0.0 1 +KSB const_16 C24 C25 N7 C27 180.000 0.0 1 +KSB const_17 C25 C26 N8 C28 0.000 0.0 1 +KSB const_18 N7 C27 C28 N8 0.000 0.0 1 +KSB const_19 C28 C27 N7 C25 0.000 0.0 1 +KSB const_20 N1 C10 C8 C9 0.000 0.0 1 +KSB const_21 C1 C10 N1 C12 180.000 0.0 1 +KSB const_22 C27 C28 N8 C26 0.000 0.0 1 +KSB const_23 C36 C29 C32 C33 0.000 0.0 1 +KSB const_24 C32 C29 C36 C35 0.000 0.0 1 +KSB const_25 C36 C29 N9 C30 180.000 0.0 1 +KSB const_26 C2 C3 C4 C5 0.000 0.0 1 +KSB const_27 N9 C30 C31 N10 0.000 0.0 1 +KSB const_28 C31 C30 N9 C29 0.000 0.0 1 +KSB const_29 C30 C31 N10 C32 0.000 0.0 1 +KSB const_30 C29 C32 C33 C34 0.000 0.0 1 +KSB const_31 C33 C32 N10 C31 180.000 0.0 1 +KSB const_32 C32 C33 C34 C35 0.000 0.0 1 +KSB const_33 C33 C34 C35 N11 180.000 0.0 1 +KSB const_34 N11 C35 C36 C29 180.000 0.0 1 +KSB const_35 C34 C35 N11 C37 180.000 0.0 1 +KSB const_36 C35 C36 N12 C38 0.000 0.0 1 +KSB const_37 C9 C11 C12 N1 0.000 0.0 1 +KSB const_38 C12 C11 C9 C8 0.000 0.0 1 +KSB const_39 N11 C37 C38 N12 0.000 0.0 1 +KSB const_40 C38 C37 N11 C35 0.000 0.0 1 +KSB const_41 C37 C38 N12 C36 0.000 0.0 1 +KSB const_42 C3 C4 C5 C1 0.000 0.0 1 +KSB const_43 C1 C5 C6 C7 0.000 0.0 1 +KSB const_44 C5 C6 C7 C8 0.000 0.0 1 +KSB const_45 C5 C6 N3 C15 180.000 0.0 1 +KSB const_46 C6 C7 C8 C10 0.000 0.0 1 +KSB const_47 C8 C7 N4 C13 180.000 0.0 1 +KSB const_48 C10 C8 C9 C11 0.000 0.0 1 +KSB const_49 C11 C12 N1 C10 0.000 0.0 1 +KSB const_50 C15 C13 N4 C7 0.000 0.0 1 +KSB const_51 N4 C13 C14 C18 180.000 0.0 1 +KSB const_52 N4 C13 C15 N3 0.000 0.0 1 +KSB const_53 C13 C14 C18 C17 0.000 0.0 1 +KSB const_54 C13 C15 N3 C6 0.000 0.0 1 +KSB const_55 N3 C15 C16 C17 180.000 0.0 1 +KSB const_56 C15 C16 C17 C39 180.000 0.0 1 +KSB const_57 C39 C17 C18 C14 180.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +KSB plan-12 RU 0.060 +KSB plan-12 N12 0.060 +KSB plan-12 C36 0.060 +KSB plan-12 C38 0.060 +KSB plan-13 RU 0.060 +KSB plan-13 N8 0.060 +KSB plan-13 C28 0.060 +KSB plan-13 C26 0.060 +KSB plan-14 RU 0.060 +KSB plan-14 N9 0.060 +KSB plan-14 C29 0.060 +KSB plan-14 C30 0.060 +KSB plan-15 RU 0.060 +KSB plan-15 N5 0.060 +KSB plan-15 C19 0.060 +KSB plan-15 C20 0.060 +KSB plan-16 RU 0.060 +KSB plan-16 N2 0.060 +KSB plan-16 C2 0.060 +KSB plan-16 C1 0.060 +KSB plan-17 RU 0.060 +KSB plan-17 N1 0.060 +KSB plan-17 C12 0.060 +KSB plan-17 C10 0.060 +KSB plan-1 C1 0.020 +KSB plan-1 C10 0.020 +KSB plan-1 C2 0.020 +KSB plan-1 C3 0.020 +KSB plan-1 C4 0.020 +KSB plan-1 C5 0.020 +KSB plan-1 C6 0.020 +KSB plan-1 H13 0.020 +KSB plan-1 H20 0.020 +KSB plan-1 H6 0.020 +KSB plan-1 N2 0.020 +KSB plan-2 C1 0.020 +KSB plan-2 C10 0.020 +KSB plan-2 C4 0.020 +KSB plan-2 C5 0.020 +KSB plan-2 C6 0.020 +KSB plan-2 C7 0.020 +KSB plan-2 C8 0.020 +KSB plan-2 C9 0.020 +KSB plan-2 N1 0.020 +KSB plan-2 N2 0.020 +KSB plan-2 N3 0.020 +KSB plan-2 N4 0.020 +KSB plan-3 C19 0.020 +KSB plan-3 C20 0.020 +KSB plan-3 C21 0.020 +KSB plan-3 C22 0.020 +KSB plan-3 C23 0.020 +KSB plan-3 C26 0.020 +KSB plan-3 H7 0.020 +KSB plan-3 H8 0.020 +KSB plan-3 N5 0.020 +KSB plan-3 N6 0.020 +KSB plan-4 C19 0.020 +KSB plan-4 C22 0.020 +KSB plan-4 C23 0.020 +KSB plan-4 C24 0.020 +KSB plan-4 C25 0.020 +KSB plan-4 C26 0.020 +KSB plan-4 H10 0.020 +KSB plan-4 H9 0.020 +KSB plan-4 N5 0.020 +KSB plan-4 N6 0.020 +KSB plan-4 N7 0.020 +KSB plan-4 N8 0.020 +KSB plan-5 C19 0.020 +KSB plan-5 C24 0.020 +KSB plan-5 C25 0.020 +KSB plan-5 C26 0.020 +KSB plan-5 C27 0.020 +KSB plan-5 C28 0.020 +KSB plan-5 H11 0.020 +KSB plan-5 H12 0.020 +KSB plan-5 N7 0.020 +KSB plan-5 N8 0.020 +KSB plan-6 C1 0.020 +KSB plan-6 C10 0.020 +KSB plan-6 C11 0.020 +KSB plan-6 C12 0.020 +KSB plan-6 C7 0.020 +KSB plan-6 C8 0.020 +KSB plan-6 C9 0.020 +KSB plan-6 H1 0.020 +KSB plan-6 H2 0.020 +KSB plan-6 H21 0.020 +KSB plan-6 N1 0.020 +KSB plan-7 C29 0.020 +KSB plan-7 C30 0.020 +KSB plan-7 C31 0.020 +KSB plan-7 C32 0.020 +KSB plan-7 C33 0.020 +KSB plan-7 C36 0.020 +KSB plan-7 H14 0.020 +KSB plan-7 H15 0.020 +KSB plan-7 N10 0.020 +KSB plan-7 N9 0.020 +KSB plan-8 C29 0.020 +KSB plan-8 C32 0.020 +KSB plan-8 C33 0.020 +KSB plan-8 C34 0.020 +KSB plan-8 C35 0.020 +KSB plan-8 C36 0.020 +KSB plan-8 H16 0.020 +KSB plan-8 H17 0.020 +KSB plan-8 N10 0.020 +KSB plan-8 N11 0.020 +KSB plan-8 N12 0.020 +KSB plan-8 N9 0.020 +KSB plan-9 C29 0.020 +KSB plan-9 C34 0.020 +KSB plan-9 C35 0.020 +KSB plan-9 C36 0.020 +KSB plan-9 C37 0.020 +KSB plan-9 C38 0.020 +KSB plan-9 H18 0.020 +KSB plan-9 H19 0.020 +KSB plan-9 N11 0.020 +KSB plan-9 N12 0.020 +KSB plan-10 C13 0.020 +KSB plan-10 C14 0.020 +KSB plan-10 C15 0.020 +KSB plan-10 C16 0.020 +KSB plan-10 C5 0.020 +KSB plan-10 C6 0.020 +KSB plan-10 C7 0.020 +KSB plan-10 C8 0.020 +KSB plan-10 N3 0.020 +KSB plan-10 N4 0.020 +KSB plan-11 C13 0.020 +KSB plan-11 C14 0.020 +KSB plan-11 C15 0.020 +KSB plan-11 C16 0.020 +KSB plan-11 C17 0.020 +KSB plan-11 C18 0.020 +KSB plan-11 C39 0.020 +KSB plan-11 H3 0.020 +KSB plan-11 H4 0.020 +KSB plan-11 H5 0.020 +KSB plan-11 N3 0.020 +KSB plan-11 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KSB ring-1 C1 YES +KSB ring-1 C2 YES +KSB ring-1 C3 YES +KSB ring-1 C4 YES +KSB ring-1 C5 YES +KSB ring-1 N2 YES +KSB ring-2 C1 YES +KSB ring-2 C10 YES +KSB ring-2 C5 YES +KSB ring-2 C6 YES +KSB ring-2 C7 YES +KSB ring-2 C8 YES +KSB ring-3 C19 YES +KSB ring-3 C20 YES +KSB ring-3 C21 YES +KSB ring-3 C22 YES +KSB ring-3 N5 YES +KSB ring-3 N6 YES +KSB ring-4 C19 YES +KSB ring-4 C22 YES +KSB ring-4 C23 YES +KSB ring-4 C24 YES +KSB ring-4 C25 YES +KSB ring-4 C26 YES +KSB ring-5 C25 YES +KSB ring-5 C26 YES +KSB ring-5 C27 YES +KSB ring-5 C28 YES +KSB ring-5 N7 YES +KSB ring-5 N8 YES +KSB ring-6 C10 YES +KSB ring-6 C11 YES +KSB ring-6 C12 YES +KSB ring-6 C8 YES +KSB ring-6 C9 YES +KSB ring-6 N1 YES +KSB ring-7 C29 YES +KSB ring-7 C30 YES +KSB ring-7 C31 YES +KSB ring-7 C32 YES +KSB ring-7 N10 YES +KSB ring-7 N9 YES +KSB ring-8 C29 YES +KSB ring-8 C32 YES +KSB ring-8 C33 YES +KSB ring-8 C34 YES +KSB ring-8 C35 YES +KSB ring-8 C36 YES +KSB ring-9 C35 YES +KSB ring-9 C36 YES +KSB ring-9 C37 YES +KSB ring-9 C38 YES +KSB ring-9 N11 YES +KSB ring-9 N12 YES +KSB ring-10 C13 YES +KSB ring-10 C15 YES +KSB ring-10 C6 YES +KSB ring-10 C7 YES +KSB ring-10 N3 YES +KSB ring-10 N4 YES +KSB ring-11 C13 YES +KSB ring-11 C14 YES +KSB ring-11 C15 YES +KSB ring-11 C16 YES +KSB ring-11 C17 YES +KSB ring-11 C18 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KSB acedrg 311 'dictionary generator' +KSB 'acedrg_database' 12 'data source' +KSB rdkit 2019.09.1 'Chemoinformatics tool' +KSB servalcat 0.4.93 'optimization tool' +KSB metalCoord 0.1.63 'metal coordination analysis' diff --git a/k/KYI.cif b/k/KYI.cif index 7818694d2..eb3deef89 100644 --- a/k/KYI.cif +++ b/k/KYI.cif @@ -21,41 +21,38 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -_chem_comp_atom.pdbx_model_Cartn_x_ideal -_chem_comp_atom.pdbx_model_Cartn_y_ideal -_chem_comp_atom.pdbx_model_Cartn_z_ideal -KYI C10 C CR6 0 1.239 -7.530 17.917 1.239 -7.530 17.917 -KYI C13 C CR16 0 2.477 -7.713 14.331 2.477 -7.713 14.331 -KYI C15 C CR16 0 4.120 -8.713 15.751 4.120 -8.713 15.751 -KYI C17 C CR16 0 1.819 -6.792 18.961 1.819 -6.792 18.961 -KYI C20 C CR16 0 -0.807 -7.612 19.224 -0.807 -7.612 19.224 -KYI C01 C CR6 0 -0.874 -8.743 17.036 -0.874 -8.743 17.036 -KYI C02 C CR6 0 -0.420 -10.068 16.628 -0.420 -10.068 16.628 -KYI O03 O O 0 0.584 -10.640 17.044 0.584 -10.640 17.044 -KYI N04 N NR16 0 -1.210 -10.706 15.684 -1.210 -10.706 15.684 -KYI C05 C CR6 0 -2.375 -10.194 15.117 -2.375 -10.194 15.117 -KYI O06 O O 0 -3.020 -10.825 14.284 -3.020 -10.825 14.284 -KYI N07 N NR16 0 -2.753 -8.938 15.549 -2.753 -8.938 15.549 -KYI C08 C CR16 0 -2.048 -8.237 16.469 -2.048 -8.237 16.469 -KYI C09 C CR6 0 -0.115 -7.952 18.053 -0.115 -7.952 18.053 -KYI C11 C CR6 0 2.088 -7.816 16.723 2.088 -7.816 16.723 -KYI C12 C CR16 0 1.681 -7.448 15.438 1.681 -7.448 15.438 -KYI C14 C CR16 0 3.696 -8.344 14.488 3.696 -8.344 14.488 -KYI C16 C CR16 0 3.326 -8.448 16.860 3.326 -8.448 16.860 -KYI C18 C CR16 0 1.107 -6.474 20.105 1.107 -6.474 20.105 -KYI C19 C CR16 0 -0.205 -6.885 20.237 -0.205 -6.885 20.237 -KYI H1 H H 0 2.185 -7.461 13.471 2.185 -7.461 13.471 -KYI H2 H H 0 4.952 -9.144 15.861 4.952 -9.144 15.861 -KYI H3 H H 0 2.716 -6.505 18.878 2.716 -6.505 18.878 -KYI H4 H H 0 -1.705 -7.891 19.324 -1.705 -7.891 19.324 -KYI H6 H H 0 -0.950 -11.509 15.421 -0.950 -11.509 15.421 -KYI H5 H H 0 -3.481 -8.594 15.208 -3.481 -8.594 15.208 -KYI H7 H H 0 -2.370 -7.364 16.723 -2.370 -7.364 16.723 -KYI H8 H H 0 0.848 -7.016 15.321 0.848 -7.016 15.321 -KYI H9 H H 0 4.236 -8.524 13.735 4.236 -8.524 13.735 -KYI H10 H H 0 3.624 -8.705 17.719 3.624 -8.705 17.719 -KYI H11 H H 0 1.519 -5.977 20.793 1.519 -5.977 20.793 -KYI H12 H H 0 -0.691 -6.670 21.015 -0.691 -6.670 21.015 +KYI C10 C CR6 0 1.239 -7.530 17.917 +KYI C13 C CR16 0 2.477 -7.713 14.331 +KYI C15 C CR16 0 4.120 -8.713 15.751 +KYI C17 C CR16 0 1.819 -6.792 18.961 +KYI C20 C CR16 0 -0.807 -7.612 19.224 +KYI C01 C CR6 0 -0.874 -8.743 17.036 +KYI C02 C CR6 0 -0.420 -10.068 16.628 +KYI O03 O O 0 0.584 -10.640 17.044 +KYI N04 N NR16 0 -1.210 -10.706 15.684 +KYI C05 C CR6 0 -2.375 -10.194 15.117 +KYI O06 O O 0 -3.020 -10.825 14.284 +KYI N07 N NR16 0 -2.753 -8.938 15.549 +KYI C08 C CR16 0 -2.048 -8.237 16.469 +KYI C09 C CR6 0 -0.115 -7.952 18.053 +KYI C11 C CR6 0 2.088 -7.816 16.723 +KYI C12 C CR16 0 1.681 -7.448 15.438 +KYI C14 C CR16 0 3.696 -8.344 14.488 +KYI C16 C CR16 0 3.326 -8.448 16.860 +KYI C18 C CR16 0 1.107 -6.474 20.105 +KYI C19 C CR16 0 -0.205 -6.885 20.237 +KYI H1 H H 0 2.185 -7.461 13.471 +KYI H2 H H 0 4.952 -9.144 15.861 +KYI H3 H H 0 2.716 -6.505 18.878 +KYI H4 H H 0 -1.705 -7.891 19.324 +KYI H6 H H 0 -0.950 -11.509 15.421 +KYI H5 H H 0 -3.481 -8.594 15.208 +KYI H7 H H 0 -2.370 -7.364 16.723 +KYI H8 H H 0 0.848 -7.016 15.321 +KYI H9 H H 0 4.236 -8.524 13.735 +KYI H10 H H 0 3.624 -8.705 17.719 +KYI H11 H H 0 1.519 -5.977 20.793 +KYI H12 H H 0 -0.691 -6.670 21.015 loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id diff --git a/k/KYR.cif b/k/KYR.cif index a55fa0418..6731b4e75 100644 --- a/k/KYR.cif +++ b/k/KYR.cif @@ -21,39 +21,36 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -_chem_comp_atom.pdbx_model_Cartn_x_ideal -_chem_comp_atom.pdbx_model_Cartn_y_ideal -_chem_comp_atom.pdbx_model_Cartn_z_ideal -KYR C10 C CR16 0 1.226 13.539 9.192 1.226 13.539 9.192 -KYR C13 C CR16 0 5.278 16.768 10.830 5.278 16.768 10.830 -KYR C15 C CR6 0 4.306 18.972 11.052 4.306 18.972 11.052 -KYR C17 C CR16 0 3.043 16.997 11.651 3.043 16.997 11.651 -KYR N01 N NRD6 0 4.903 14.160 12.269 4.903 14.160 12.269 -KYR C02 C CR6 0 4.017 14.692 11.432 4.017 14.692 11.432 -KYR C03 C CR66 0 3.064 13.874 10.731 3.064 13.874 10.731 -KYR C04 C CR66 0 3.097 12.474 10.963 3.097 12.474 10.963 -KYR N05 N NR16 0 4.039 11.973 11.848 4.039 11.973 11.848 -KYR C06 C CR6 0 4.929 12.807 12.492 4.929 12.807 12.492 -KYR O07 O O 0 5.754 12.303 13.276 5.754 12.303 13.276 -KYR C08 C CR16 0 2.195 11.624 10.309 2.195 11.624 10.309 -KYR C09 C CR16 0 1.275 12.153 9.437 1.275 12.153 9.437 -KYR C11 C CR16 0 2.097 14.387 9.820 2.097 14.387 9.820 -KYR C12 C CR6 0 4.108 16.171 11.296 4.108 16.171 11.296 -KYR C14 C CR16 0 5.368 18.146 10.707 5.368 18.146 10.707 -KYR C16 C CR16 0 3.144 18.374 11.524 3.144 18.374 11.524 -KYR C18 C CH3 0 4.410 20.467 10.918 4.410 20.467 10.918 -KYR H1 H H 0 0.587 13.886 8.589 0.587 13.886 8.589 -KYR H2 H H 0 6.011 16.233 10.587 6.011 16.233 10.587 -KYR H3 H H 0 2.245 16.619 11.970 2.245 16.619 11.970 -KYR H4 H H 0 4.071 11.102 12.002 4.071 11.102 12.002 -KYR H5 H H 0 2.219 10.694 10.466 2.219 10.694 10.466 -KYR H6 H H 0 0.669 11.580 8.998 0.669 11.580 8.998 -KYR H7 H H 0 2.053 15.309 9.644 2.053 15.309 9.644 -KYR H8 H H 0 6.166 18.532 10.384 6.166 18.532 10.384 -KYR H9 H H 0 2.410 18.917 11.764 2.410 18.917 11.764 -KYR H10 H H 0 3.521 20.849 10.820 3.521 20.849 10.820 -KYR H11 H H 0 4.943 20.688 10.136 4.943 20.688 10.136 -KYR H12 H H 0 4.833 20.837 11.712 4.833 20.837 11.712 +KYR C10 C CR16 0 1.226 13.539 9.192 +KYR C13 C CR16 0 5.278 16.768 10.830 +KYR C15 C CR6 0 4.306 18.972 11.052 +KYR C17 C CR16 0 3.043 16.997 11.651 +KYR N01 N NRD6 0 4.903 14.160 12.269 +KYR C02 C CR6 0 4.017 14.692 11.432 +KYR C03 C CR66 0 3.064 13.874 10.731 +KYR C04 C CR66 0 3.097 12.474 10.963 +KYR N05 N NR16 0 4.039 11.973 11.848 +KYR C06 C CR6 0 4.929 12.807 12.492 +KYR O07 O O 0 5.754 12.303 13.276 +KYR C08 C CR16 0 2.195 11.624 10.309 +KYR C09 C CR16 0 1.275 12.153 9.437 +KYR C11 C CR16 0 2.097 14.387 9.820 +KYR C12 C CR6 0 4.108 16.171 11.296 +KYR C14 C CR16 0 5.368 18.146 10.707 +KYR C16 C CR16 0 3.144 18.374 11.524 +KYR C18 C CH3 0 4.410 20.467 10.918 +KYR H1 H H 0 0.587 13.886 8.589 +KYR H2 H H 0 6.011 16.233 10.587 +KYR H3 H H 0 2.245 16.619 11.970 +KYR H4 H H 0 4.071 11.102 12.002 +KYR H5 H H 0 2.219 10.694 10.466 +KYR H6 H H 0 0.669 11.580 8.998 +KYR H7 H H 0 2.053 15.309 9.644 +KYR H8 H H 0 6.166 18.532 10.384 +KYR H9 H H 0 2.410 18.917 11.764 +KYR H10 H H 0 3.521 20.849 10.820 +KYR H11 H H 0 4.943 20.688 10.136 +KYR H12 H H 0 4.833 20.837 11.712 loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id diff --git a/k/KYS.cif b/k/KYS.cif index 771de16e3..ed208ce27 100644 --- a/k/KYS.cif +++ b/k/KYS.cif @@ -7,86 +7,87 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -KYS KYS 'N-(4-{[(2-AMINOETHYL)AMINO]SULFONYL}' NON-POLYMER 68 37 . +KYS KYS . NON-POLYMER 67 36 . data_comp_KYS loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KYS CL2 CL CL 0.000 28.477 28.023 -17.394 -KYS RU1 RU RU 0.000 26.644 29.231 -18.100 -KYS C5 C CH1 0.000 25.152 30.774 -18.445 -KYS H5 H H 0.000 24.089 30.498 -18.470 -KYS C10 C CH1 0.000 25.917 30.635 -19.595 -KYS H10 H H 0.000 25.459 30.267 -20.524 -KYS C9 C CH1 0.000 27.396 30.733 -19.477 -KYS H9 H H 0.000 28.033 30.432 -20.320 -KYS C8 C CH1 0.000 27.961 30.959 -18.232 -KYS H8 H H 0.000 29.043 30.821 -18.100 -KYS C7 C CH1 0.000 27.150 31.098 -17.108 -KYS H7 H H 0.000 27.610 31.065 -16.110 -KYS C6 C CH1 0.000 25.766 31.011 -17.217 -KYS H6 H H 0.000 25.170 30.906 -16.300 -KYS N27 N NH1 0.000 26.530 27.645 -19.508 -KYS HN27 H H 0.000 27.283 27.282 -20.075 -KYS C29 C CH2 0.000 25.142 27.184 -19.491 -KYS H291 H H 0.000 25.027 26.289 -20.106 -KYS H292 H H 0.000 24.473 27.965 -19.858 -KYS C28 C CH2 0.000 24.792 26.852 -18.029 -KYS H281 H H 0.000 25.235 25.883 -17.790 -KYS H282 H H 0.000 23.705 26.783 -17.952 -KYS N26 N NT 0.000 25.295 27.879 -17.074 -KYS S30 S ST 0.000 25.766 27.123 -15.688 -KYS O31 O OS 0.000 26.134 28.170 -14.712 -KYS O32 O OS 0.000 26.898 26.189 -15.883 -KYS C33 C CR6 0.000 24.477 26.293 -15.214 -KYS C23 C CR16 0.000 23.536 26.869 -14.590 -KYS H23 H H 0.000 23.621 27.924 -14.360 -KYS C22 C CR16 0.000 22.424 26.194 -14.204 -KYS H22 H H 0.000 21.661 26.735 -13.657 -KYS C24 C CR16 0.000 24.312 24.970 -15.502 -KYS H24 H H 0.000 25.086 24.443 -16.047 -KYS C20 C CR16 0.000 23.197 24.305 -15.118 -KYS H20 H H 0.000 23.084 23.252 -15.347 -KYS C21 C CR6 0.000 22.228 24.961 -14.449 -KYS N19 N NH1 0.000 21.075 24.376 -14.027 -KYS HN19 H H 0.000 21.111 23.533 -13.473 -KYS C39 C C 0.000 19.889 24.919 -14.347 -KYS O41 O O 0.000 19.777 25.932 -15.038 -KYS C40 C CH2 0.000 18.612 24.306 -13.798 -KYS H401 H H 0.000 18.886 23.566 -13.043 -KYS H402 H H 0.000 18.091 23.810 -14.620 -KYS C45 C CH2 0.000 17.691 25.364 -13.170 -KYS H451 H H 0.000 16.756 24.876 -12.887 -KYS H452 H H 0.000 17.488 26.128 -13.923 -KYS C46 C CH2 0.000 18.322 26.015 -11.937 -KYS H461 H H 0.000 19.275 26.446 -12.250 -KYS H462 H H 0.000 18.505 25.222 -11.209 -KYS C47 C CH2 0.000 17.454 27.100 -11.303 -KYS H471 H H 0.000 16.510 26.633 -11.016 -KYS H472 H H 0.000 17.267 27.854 -12.070 -KYS C48 C CH1 0.000 18.092 27.763 -10.076 -KYS H48 H H 0.000 19.161 27.913 -10.284 -KYS S52 S S2 0.000 17.947 26.757 -8.615 -KYS C51 C CH2 0.000 18.542 28.150 -7.694 -KYS H512 H H 0.000 19.615 28.286 -7.843 -KYS H511 H H 0.000 18.336 28.029 -6.628 -KYS C49 C CH1 0.000 17.483 29.119 -9.698 -KYS H49 H H 0.000 17.897 29.921 -10.325 -KYS C50 C CH1 0.000 17.796 29.368 -8.222 -KYS H50 H H 0.000 18.391 30.283 -8.093 -KYS N55 N NH1 0.000 16.488 29.512 -7.630 -KYS HN55 H H 0.000 16.343 29.702 -6.649 -KYS N53 N NH1 0.000 16.031 29.156 -9.707 -KYS HN53 H H 0.000 15.481 29.032 -10.545 -KYS C54 C C 0.000 15.490 29.370 -8.501 -KYS O56 O O 0.000 14.294 29.446 -8.237 +KYS RU1 RU1 RU RU 3.00 26.870 29.240 -18.184 +KYS O56 O56 O O 0 14.270 29.811 -8.239 +KYS C54 C54 C CR5 0 15.474 29.626 -8.472 +KYS N55 N55 N NH1 0 16.487 29.829 -7.610 +KYS C50 C50 C CH1 0 17.783 29.490 -8.156 +KYS C51 C51 C CH2 0 18.440 28.307 -7.445 +KYS S52 S52 S S2 0 17.862 26.835 -8.278 +KYS N53 N53 N NH1 0 15.999 29.198 -9.635 +KYS C49 C49 C CH1 0 17.443 29.093 -9.617 +KYS C48 C48 C CH1 0 18.042 27.667 -9.887 +KYS C47 C47 C CH2 0 17.459 26.830 -11.031 +KYS C46 C46 C CH2 0 18.274 25.607 -11.470 +KYS C45 C45 C CH2 0 17.670 24.814 -12.645 +KYS C40 C40 C CH2 0 18.629 23.929 -13.442 +KYS C39 C39 C C 0 19.595 24.696 -14.331 +KYS O41 O41 O O 0 19.182 25.496 -15.179 +KYS N19 N19 N NH1 0 20.918 24.384 -14.187 +KYS C21 C21 C CR6 0 22.092 25.059 -14.625 +KYS C22 C22 C CR16 0 22.127 26.414 -14.959 +KYS C23 C23 C CR16 0 23.306 27.014 -15.350 +KYS C20 C20 C CR16 0 23.286 24.340 -14.635 +KYS C24 C24 C CR16 0 24.465 24.934 -15.033 +KYS C33 C33 C CR6 0 24.482 26.278 -15.386 +KYS S30 S30 S S3 0 25.987 27.061 -15.891 +KYS O31 O31 O O 0 26.169 28.231 -15.070 +KYS O32 O32 O O 0 27.040 26.077 -15.899 +KYS N26 N26 N N -1 25.810 27.572 -17.418 +KYS CL2 CL2 CL CL -1 28.864 28.206 -17.339 +KYS C6 C6 C CR16 0 25.773 30.785 -17.109 +KYS C7 C7 C CR16 0 27.134 31.071 -17.011 +KYS C8 C8 C CR16 0 27.910 31.163 -18.165 +KYS C9 C9 C CR16 0 27.324 30.984 -19.416 +KYS C10 C10 C CR16 0 25.960 30.697 -19.516 +KYS C5 C5 C CR16 0 25.183 30.596 -18.362 +KYS C28 C28 C CH2 0 25.246 26.750 -18.486 +KYS C29 C29 C CH2 0 25.743 27.167 -19.833 +KYS N27 N27 N NH1 -1 27.017 27.838 -19.736 +KYS HN55 HN55 H H 0 16.357 30.132 -6.812 +KYS H50 H50 H H 0 18.376 30.279 -8.138 +KYS H511 H511 H H 0 18.181 28.289 -6.490 +KYS H512 H512 H H 0 19.426 28.373 -7.503 +KYS HN53 HN53 H H 0 15.500 29.023 -10.317 +KYS H49 H49 H H 0 17.830 29.748 -10.247 +KYS H48 H48 H H 0 19.020 27.780 -10.062 +KYS H471 H471 H H 0 17.341 27.416 -11.810 +KYS H472 H472 H H 0 16.567 26.525 -10.761 +KYS H461 H461 H H 0 18.371 24.999 -10.705 +KYS H462 H462 H H 0 19.178 25.904 -11.720 +KYS H451 H451 H H 0 17.250 25.448 -13.269 +KYS H452 H452 H H 0 16.952 24.248 -12.288 +KYS H401 H401 H H 0 18.100 23.327 -14.008 +KYS H402 H402 H H 0 19.136 23.371 -12.813 +KYS HN19 HN19 H H 0 21.093 23.630 -13.763 +KYS H22 H22 H H 0 21.337 26.919 -14.939 +KYS H23 H23 H H 0 23.311 27.919 -15.590 +KYS H20 H20 H H 0 23.282 23.428 -14.406 +KYS H24 H24 H H 0 25.253 24.429 -15.054 +KYS H6 H6 H H 0 25.249 30.718 -16.327 +KYS H7 H7 H H 0 27.531 31.194 -16.163 +KYS H8 H8 H H 0 28.831 31.359 -18.100 +KYS H9 H9 H H 0 27.850 31.048 -20.197 +KYS H10 H10 H H 0 25.565 30.571 -20.364 +KYS H5 H5 H H 0 24.261 30.405 -18.427 +KYS H281 H281 H H 0 24.282 26.817 -18.463 +KYS H282 H282 H H 0 25.477 25.824 -18.329 +KYS H291 H291 H H 0 25.092 27.729 -20.264 +KYS H292 H292 H H 0 25.802 26.402 -20.413 +KYS HN27 HN27 H H 0 27.698 27.304 -19.590 loop_ _chem_comp_tree.comp_id @@ -94,171 +95,244 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -KYS CL2 n/a RU1 START -KYS RU1 CL2 N27 . -KYS C5 RU1 C6 . -KYS H5 C5 . . -KYS C10 C5 C9 . -KYS H10 C10 . . -KYS C9 C10 C8 . -KYS H9 C9 . . -KYS C8 C9 C7 . -KYS H8 C8 . . -KYS C7 C8 H7 . -KYS H7 C7 . . -KYS C6 C5 H6 . -KYS H6 C6 . . -KYS N27 RU1 C29 . -KYS HN27 N27 . . -KYS C29 N27 C28 . -KYS H291 C29 . . -KYS H292 C29 . . -KYS C28 C29 N26 . -KYS H281 C28 . . -KYS H282 C28 . . -KYS N26 C28 S30 . -KYS S30 N26 C33 . -KYS O31 S30 . . -KYS O32 S30 . . -KYS C33 S30 C24 . -KYS C23 C33 C22 . -KYS H23 C23 . . -KYS C22 C23 H22 . -KYS H22 C22 . . -KYS C24 C33 C20 . -KYS H24 C24 . . -KYS C20 C24 C21 . -KYS H20 C20 . . -KYS C21 C20 N19 . -KYS N19 C21 C39 . -KYS HN19 N19 . . -KYS C39 N19 C40 . -KYS O41 C39 . . -KYS C40 C39 C45 . -KYS H401 C40 . . -KYS H402 C40 . . -KYS C45 C40 C46 . -KYS H451 C45 . . -KYS H452 C45 . . -KYS C46 C45 C47 . -KYS H461 C46 . . -KYS H462 C46 . . -KYS C47 C46 C48 . -KYS H471 C47 . . -KYS H472 C47 . . -KYS C48 C47 C49 . -KYS H48 C48 . . -KYS S52 C48 C51 . -KYS C51 S52 H511 . -KYS H512 C51 . . -KYS H511 C51 . . -KYS C49 C48 N53 . -KYS H49 C49 . . -KYS C50 C49 N55 . -KYS H50 C50 . . -KYS N55 C50 HN55 . -KYS HN55 N55 . . -KYS N53 C49 C54 . -KYS HN53 N53 . . -KYS C54 N53 O56 . -KYS O56 C54 . END -KYS C54 N55 . ADD -KYS C50 C51 . ADD -KYS C21 C22 . ADD -KYS N26 RU1 . ADD -KYS RU1 C6 . ADD -KYS RU1 C7 . ADD -KYS RU1 C8 . ADD -KYS RU1 C9 . ADD -KYS RU1 C10 . ADD -KYS C6 C7 . ADD +KYS CL2 n/a RU1 START +KYS RU1 CL2 N27 . +KYS C5 RU1 C6 . +KYS H5 C5 . . +KYS C10 C5 C9 . +KYS H10 C10 . . +KYS C9 C10 C8 . +KYS H9 C9 . . +KYS C8 C9 C7 . +KYS H8 C8 . . +KYS C7 C8 H7 . +KYS H7 C7 . . +KYS C6 C5 H6 . +KYS H6 C6 . . +KYS N27 RU1 C29 . +KYS HN27 N27 . . +KYS C29 N27 C28 . +KYS H291 C29 . . +KYS H292 C29 . . +KYS C28 C29 N26 . +KYS H281 C28 . . +KYS H282 C28 . . +KYS N26 C28 S30 . +KYS S30 N26 C33 . +KYS O31 S30 . . +KYS O32 S30 . . +KYS C33 S30 C24 . +KYS C23 C33 C22 . +KYS H23 C23 . . +KYS C22 C23 H22 . +KYS H22 C22 . . +KYS C24 C33 C20 . +KYS H24 C24 . . +KYS C20 C24 C21 . +KYS H20 C20 . . +KYS C21 C20 N19 . +KYS N19 C21 C39 . +KYS HN19 N19 . . +KYS C39 N19 C40 . +KYS O41 C39 . . +KYS C40 C39 C45 . +KYS H401 C40 . . +KYS H402 C40 . . +KYS C45 C40 C46 . +KYS H451 C45 . . +KYS H452 C45 . . +KYS C46 C45 C47 . +KYS H461 C46 . . +KYS H462 C46 . . +KYS C47 C46 C48 . +KYS H471 C47 . . +KYS H472 C47 . . +KYS C48 C47 C49 . +KYS H48 C48 . . +KYS S52 C48 C51 . +KYS C51 S52 H511 . +KYS H512 C51 . . +KYS H511 C51 . . +KYS C49 C48 N53 . +KYS H49 C49 . . +KYS C50 C49 N55 . +KYS H50 C50 . . +KYS N55 C50 HN55 . +KYS HN55 N55 . . +KYS N53 C49 C54 . +KYS HN53 N53 . . +KYS C54 N53 O56 . +KYS O56 C54 . END +KYS C54 N55 . ADD +KYS C50 C51 . ADD +KYS C21 C22 . ADD +KYS N26 RU1 . ADD +KYS RU1 C6 . ADD +KYS RU1 C7 . ADD +KYS RU1 C8 . ADD +KYS RU1 C9 . ADD +KYS RU1 C10 . ADD +KYS C6 C7 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KYS O56 O(C[5]N[5]2) +KYS C54 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +KYS N55 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +KYS C50 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +KYS C51 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +KYS S52 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +KYS N53 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +KYS C49 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +KYS C48 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +KYS C47 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +KYS C46 C(CC[5]HH)(CCHH)(H)2 +KYS C45 C(CCHH)2(H)2 +KYS C40 C(CCHH)(CNO)(H)2 +KYS C39 C(NC[6a]H)(CCHH)(O) +KYS O41 O(CCN) +KYS N19 N(C[6a]C[6a]2)(CCO)(H) +KYS C21 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|H<1>} +KYS C22 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|S<4>} +KYS C23 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +KYS C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|S<4>} +KYS C24 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +KYS C33 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +KYS S30 S(C[6a]C[6a]2)(NC)(O)2 +KYS O31 O(SC[6a]NO) +KYS O32 O(SC[6a]NO) +KYS N26 N(SC[6a]OO)(CCHH) +KYS CL2 Cl +KYS C6 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +KYS C7 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +KYS C8 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +KYS C9 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +KYS C10 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +KYS C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +KYS C28 C(CHHN)(NS)(H)2 +KYS C29 C(CHHN)(NH)(H)2 +KYS N27 N(CCHH)(H) +KYS HN55 H(N[5]C[5,5]C[5]) +KYS H50 H(C[5,5]C[5,5]C[5]N[5]) +KYS H511 H(C[5]C[5,5]S[5]H) +KYS H512 H(C[5]C[5,5]S[5]H) +KYS HN53 H(N[5]C[5,5]C[5]) +KYS H49 H(C[5,5]C[5,5]C[5]N[5]) +KYS H48 H(C[5]C[5,5]S[5]C) +KYS H471 H(CC[5]CH) +KYS H472 H(CC[5]CH) +KYS H461 H(CCCH) +KYS H462 H(CCCH) +KYS H451 H(CCCH) +KYS H452 H(CCCH) +KYS H401 H(CCCH) +KYS H402 H(CCCH) +KYS HN19 H(NC[6a]C) +KYS H22 H(C[6a]C[6a]2) +KYS H23 H(C[6a]C[6a]2) +KYS H20 H(C[6a]C[6a]2) +KYS H24 H(C[6a]C[6a]2) +KYS H6 H(C[6a]C[6a]2) +KYS H7 H(C[6a]C[6a]2) +KYS H8 H(C[6a]C[6a]2) +KYS H9 H(C[6a]C[6a]2) +KYS H10 H(C[6a]C[6a]2) +KYS H5 H(C[6a]C[6a]2) +KYS H281 H(CCHN) +KYS H282 H(CCHN) +KYS H291 H(CCHN) +KYS H292 H(CCHN) +KYS HN27 H(NC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KYS O56 C54 double 1.220 0.020 1.220 0.020 -KYS C54 N53 single 1.330 0.020 1.330 0.020 -KYS C54 N55 single 1.330 0.020 1.330 0.020 -KYS N55 C50 single 1.450 0.020 1.450 0.020 -KYS HN55 N55 single 1.016 0.010 0.899 0.007 -KYS C50 C49 single 1.524 0.020 1.524 0.020 -KYS C50 C51 single 1.524 0.020 1.524 0.020 -KYS H50 C50 single 1.089 0.010 0.989 0.005 -KYS C51 S52 single 1.762 0.020 1.762 0.020 -KYS H511 C51 single 1.089 0.010 0.989 0.005 -KYS H512 C51 single 1.089 0.010 0.989 0.005 -KYS S52 C48 single 1.765 0.020 1.765 0.020 -KYS N53 C49 single 1.450 0.020 1.450 0.020 -KYS HN53 N53 single 1.016 0.010 0.899 0.007 -KYS C49 C48 single 1.524 0.020 1.524 0.020 -KYS H49 C49 single 1.089 0.010 0.989 0.005 -KYS C48 C47 single 1.524 0.020 1.524 0.020 -KYS H48 C48 single 1.089 0.010 0.989 0.005 -KYS C47 C46 single 1.524 0.020 1.524 0.020 -KYS H471 C47 single 1.089 0.010 0.989 0.005 -KYS H472 C47 single 1.089 0.010 0.989 0.005 -KYS C46 C45 single 1.524 0.020 1.524 0.020 -KYS H461 C46 single 1.089 0.010 0.989 0.005 -KYS H462 C46 single 1.089 0.010 0.989 0.005 -KYS C45 C40 single 1.524 0.020 1.524 0.020 -KYS H451 C45 single 1.089 0.010 0.989 0.005 -KYS H452 C45 single 1.089 0.010 0.989 0.005 -KYS C40 C39 single 1.510 0.020 1.510 0.020 -KYS H401 C40 single 1.089 0.010 0.989 0.005 -KYS H402 C40 single 1.089 0.010 0.989 0.005 -KYS O41 C39 double 1.220 0.020 1.220 0.020 -KYS C39 N19 single 1.330 0.020 1.330 0.020 -KYS N19 C21 single 1.350 0.020 1.350 0.020 -KYS HN19 N19 single 1.016 0.010 0.899 0.007 -KYS C21 C20 double 1.390 0.020 1.390 0.020 -KYS C21 C22 single 1.390 0.020 1.390 0.020 -KYS C22 C23 double 1.390 0.020 1.390 0.020 -KYS H22 C22 single 1.082 0.013 0.975 0.010 -KYS C23 C33 single 1.390 0.020 1.390 0.020 -KYS H23 C23 single 1.082 0.013 0.975 0.010 -KYS C20 C24 single 1.390 0.020 1.390 0.020 -KYS H20 C20 single 1.082 0.013 0.975 0.010 -KYS C24 C33 double 1.390 0.020 1.390 0.020 -KYS H24 C24 single 1.082 0.013 0.975 0.010 -KYS C33 S30 single 1.595 0.020 1.595 0.020 -KYS S30 N26 single 1.610 0.020 1.610 0.020 -KYS O32 S30 double 1.436 0.020 1.436 0.020 -KYS O31 S30 double 1.436 0.020 1.436 0.020 -KYS N26 RU1 single 2.168 0.020 2.168 0.020 -KYS N26 C28 single 1.469 0.020 1.469 0.020 -KYS RU1 C10 single 2.176 0.020 2.176 0.020 -KYS N27 RU1 single 2.124 0.020 2.124 0.020 -KYS RU1 C9 single 2.172 0.020 2.172 0.020 -KYS C5 RU1 single 2.174 0.020 2.174 0.020 -KYS RU1 C8 single 2.177 0.020 2.177 0.020 -KYS RU1 CL2 single 2.306 0.020 2.306 0.020 -KYS RU1 C6 single 2.172 0.020 2.172 0.020 -KYS RU1 C7 single 2.174 0.020 2.174 0.020 -KYS C6 C5 single 1.524 0.020 1.524 0.020 -KYS C6 C7 double 1.524 0.020 1.524 0.020 -KYS H6 C6 single 1.089 0.010 0.989 0.005 -KYS C7 C8 single 1.524 0.020 1.524 0.020 -KYS H7 C7 single 1.089 0.010 0.989 0.005 -KYS C8 C9 double 1.524 0.020 1.524 0.020 -KYS H8 C8 single 1.089 0.010 0.989 0.005 -KYS C9 C10 single 1.524 0.020 1.524 0.020 -KYS H9 C9 single 1.089 0.010 0.989 0.005 -KYS C10 C5 double 1.524 0.020 1.524 0.020 -KYS H10 C10 single 1.089 0.010 0.989 0.005 -KYS H5 C5 single 1.089 0.010 0.989 0.005 -KYS C28 C29 single 1.524 0.020 1.524 0.020 -KYS H281 C28 single 1.089 0.010 0.989 0.005 -KYS H282 C28 single 1.089 0.010 0.989 0.005 -KYS C29 N27 single 1.450 0.020 1.450 0.020 -KYS H291 C29 single 1.089 0.010 0.989 0.005 -KYS H292 C29 single 1.089 0.010 0.989 0.005 -KYS HN27 N27 single 1.036 0.016 0.914 0.007 +KYS N26 RU1 SINGLE n 2.1 0.03 2.1 0.03 +KYS RU1 C10 SINGLE n 2.19 0.02 2.19 0.02 +KYS RU1 N27 SINGLE n 2.1 0.03 2.1 0.03 +KYS RU1 C9 SINGLE n 2.2 0.02 2.2 0.02 +KYS RU1 C5 SINGLE n 2.19 0.02 2.19 0.02 +KYS RU1 C8 SINGLE n 2.21 0.03 2.21 0.03 +KYS RU1 CL2 SINGLE n 2.4 0.02 2.4 0.02 +KYS RU1 C6 SINGLE n 2.19 0.02 2.19 0.02 +KYS RU1 C7 SINGLE n 2.21 0.02 2.21 0.02 +KYS O56 C54 DOUBLE n 1.240 0.0100 1.240 0.0100 +KYS C54 N53 SINGLE n 1.346 0.0100 1.346 0.0100 +KYS C54 N55 SINGLE n 1.346 0.0100 1.346 0.0100 +KYS N55 C50 SINGLE n 1.447 0.0100 1.447 0.0100 +KYS C50 C49 SINGLE n 1.547 0.0194 1.547 0.0194 +KYS C50 C51 SINGLE n 1.529 0.0100 1.529 0.0100 +KYS C51 S52 SINGLE n 1.787 0.0200 1.787 0.0200 +KYS S52 C48 SINGLE n 1.818 0.0148 1.818 0.0148 +KYS N53 C49 SINGLE n 1.446 0.0100 1.446 0.0100 +KYS C49 C48 SINGLE n 1.556 0.0200 1.556 0.0200 +KYS C48 C47 SINGLE n 1.519 0.0178 1.519 0.0178 +KYS C47 C46 SINGLE n 1.530 0.0100 1.530 0.0100 +KYS C46 C45 SINGLE n 1.521 0.0200 1.521 0.0200 +KYS C45 C40 SINGLE n 1.517 0.0200 1.517 0.0200 +KYS C40 C39 SINGLE n 1.513 0.0100 1.513 0.0100 +KYS C39 O41 DOUBLE n 1.234 0.0150 1.234 0.0150 +KYS C39 N19 SINGLE n 1.352 0.0131 1.352 0.0131 +KYS N19 C21 SINGLE n 1.414 0.0100 1.414 0.0100 +KYS C21 C20 SINGLE y 1.391 0.0100 1.391 0.0100 +KYS C21 C22 DOUBLE y 1.391 0.0100 1.391 0.0100 +KYS C22 C23 SINGLE y 1.379 0.0100 1.379 0.0100 +KYS C23 C33 DOUBLE y 1.389 0.0100 1.389 0.0100 +KYS C20 C24 DOUBLE y 1.379 0.0100 1.379 0.0100 +KYS C24 C33 SINGLE y 1.389 0.0100 1.389 0.0100 +KYS C33 S30 SINGLE n 1.767 0.0100 1.767 0.0100 +KYS S30 N26 SINGLE n 1.610 0.0196 1.610 0.0196 +KYS S30 O32 DOUBLE n 1.441 0.0100 1.441 0.0100 +KYS S30 O31 DOUBLE n 1.441 0.0100 1.441 0.0100 +KYS N26 C28 SINGLE n 1.460 0.0100 1.460 0.0100 +KYS C6 C5 DOUBLE y 1.371 0.0200 1.371 0.0200 +KYS C6 C7 SINGLE y 1.371 0.0200 1.371 0.0200 +KYS C7 C8 DOUBLE y 1.371 0.0200 1.371 0.0200 +KYS C8 C9 SINGLE y 1.371 0.0200 1.371 0.0200 +KYS C9 C10 DOUBLE y 1.371 0.0200 1.371 0.0200 +KYS C10 C5 SINGLE y 1.371 0.0200 1.371 0.0200 +KYS C28 C29 SINGLE n 1.494 0.0200 1.494 0.0200 +KYS C29 N27 SINGLE n 1.443 0.0200 1.443 0.0200 +KYS N55 HN55 SINGLE n 1.013 0.0120 0.863 0.0172 +KYS C50 H50 SINGLE n 1.092 0.0100 0.987 0.0184 +KYS C51 H511 SINGLE n 1.092 0.0100 0.990 0.0100 +KYS C51 H512 SINGLE n 1.092 0.0100 0.990 0.0100 +KYS N53 HN53 SINGLE n 1.013 0.0120 0.863 0.0172 +KYS C49 H49 SINGLE n 1.092 0.0100 0.987 0.0184 +KYS C48 H48 SINGLE n 1.092 0.0100 1.000 0.0100 +KYS C47 H471 SINGLE n 1.092 0.0100 0.980 0.0163 +KYS C47 H472 SINGLE n 1.092 0.0100 0.980 0.0163 +KYS C46 H461 SINGLE n 1.092 0.0100 0.982 0.0163 +KYS C46 H462 SINGLE n 1.092 0.0100 0.982 0.0163 +KYS C45 H451 SINGLE n 1.092 0.0100 0.982 0.0161 +KYS C45 H452 SINGLE n 1.092 0.0100 0.982 0.0161 +KYS C40 H401 SINGLE n 1.092 0.0100 0.981 0.0172 +KYS C40 H402 SINGLE n 1.092 0.0100 0.981 0.0172 +KYS N19 HN19 SINGLE n 1.013 0.0120 0.879 0.0200 +KYS C22 H22 SINGLE n 1.085 0.0150 0.940 0.0200 +KYS C23 H23 SINGLE n 1.085 0.0150 0.937 0.0168 +KYS C20 H20 SINGLE n 1.085 0.0150 0.940 0.0200 +KYS C24 H24 SINGLE n 1.085 0.0150 0.937 0.0168 +KYS C6 H6 SINGLE n 1.085 0.0150 0.944 0.0170 +KYS C7 H7 SINGLE n 1.085 0.0150 0.944 0.0170 +KYS C8 H8 SINGLE n 1.085 0.0150 0.944 0.0170 +KYS C9 H9 SINGLE n 1.085 0.0150 0.944 0.0170 +KYS C10 H10 SINGLE n 1.085 0.0150 0.944 0.0170 +KYS C5 H5 SINGLE n 1.085 0.0150 0.944 0.0170 +KYS C28 H281 SINGLE n 1.092 0.0100 0.967 0.0100 +KYS C28 H282 SINGLE n 1.092 0.0100 0.967 0.0100 +KYS C29 H291 SINGLE n 1.092 0.0100 0.962 0.0200 +KYS C29 H292 SINGLE n 1.092 0.0100 0.962 0.0200 +KYS N27 HN27 SINGLE n 1.013 0.0120 0.876 0.0200 loop_ _chem_comp_angle.comp_id @@ -267,184 +341,166 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -KYS CL2 RU1 C5 165.005 3.000 -KYS CL2 RU1 N27 81.631 3.000 -KYS CL2 RU1 N26 91.320 3.000 -KYS CL2 RU1 C6 128.761 3.000 -KYS CL2 RU1 C7 97.191 3.000 -KYS CL2 RU1 C8 87.334 3.000 -KYS CL2 RU1 C9 106.329 3.000 -KYS CL2 RU1 C10 144.482 3.000 -KYS C5 RU1 N27 112.829 3.000 -KYS N26 RU1 C6 93.849 3.000 -KYS N26 RU1 C7 117.675 3.000 -KYS C6 RU1 C7 41.054 3.000 -KYS N26 RU1 C8 154.190 3.000 -KYS C6 RU1 C8 67.586 3.000 -KYS C7 RU1 C8 41.011 3.000 -KYS N26 RU1 C9 161.207 3.000 -KYS C6 RU1 C9 80.270 3.000 -KYS C7 RU1 C9 67.344 3.000 -KYS C8 RU1 C9 41.030 3.000 -KYS N26 RU1 C10 121.307 3.000 -KYS C6 RU1 C10 67.389 3.000 -KYS C7 RU1 C10 80.627 3.000 -KYS C8 RU1 C10 69.406 3.000 -KYS C9 RU1 C10 41.037 3.000 -KYS C5 RU1 N26 95.203 3.000 -KYS N27 RU1 N26 79.319 3.000 -KYS C5 RU1 C6 41.054 3.000 -KYS N27 RU1 C6 149.279 3.000 -KYS C5 RU1 C7 67.827 3.000 -KYS N27 RU1 C7 163.007 3.000 -KYS C5 RU1 C8 80.919 3.000 -KYS N27 RU1 C8 125.810 3.000 -KYS C5 RU1 C9 69.279 3.000 -KYS N27 RU1 C9 96.586 3.000 -KYS C5 RU1 C10 41.018 3.000 -KYS N27 RU1 C10 90.482 3.000 -KYS RU1 C5 H5 109.500 3.000 -KYS RU1 C5 C10 69.562 3.000 -KYS RU1 C5 C6 69.417 3.000 -KYS H5 C5 C10 108.340 3.000 -KYS H5 C5 C6 108.340 3.000 -KYS C10 C5 C6 111.000 3.000 -KYS C5 C10 H10 108.340 3.000 -KYS C5 C10 C9 111.000 3.000 -KYS C5 C10 RU1 69.419 3.000 -KYS H10 C10 C9 108.340 3.000 -KYS H10 C10 RU1 109.500 3.000 -KYS C9 C10 RU1 69.343 3.000 -KYS C10 C9 H9 108.340 3.000 -KYS C10 C9 C8 111.000 3.000 -KYS C10 C9 RU1 69.620 3.000 -KYS H9 C9 C8 108.340 3.000 -KYS H9 C9 RU1 109.500 3.000 -KYS C8 C9 RU1 69.649 3.000 -KYS C9 C8 H8 108.340 3.000 -KYS C9 C8 C7 111.000 3.000 -KYS C9 C8 RU1 69.321 3.000 -KYS H8 C8 C7 108.340 3.000 -KYS H8 C8 RU1 109.500 3.000 -KYS C7 C8 RU1 69.396 3.000 -KYS C8 C7 H7 108.340 3.000 -KYS C8 C7 RU1 69.592 3.000 -KYS C8 C7 C6 111.000 3.000 -KYS RU1 C7 C6 69.418 3.000 -KYS H7 C7 RU1 109.500 3.000 -KYS H7 C7 C6 108.340 3.000 -KYS C5 C6 H6 108.340 3.000 -KYS C5 C6 RU1 69.529 3.000 -KYS C5 C6 C7 111.000 3.000 -KYS RU1 C6 C7 69.528 3.000 -KYS H6 C6 RU1 109.500 3.000 -KYS H6 C6 C7 108.340 3.000 -KYS RU1 N27 HN27 120.000 3.000 -KYS RU1 N27 C29 120.000 3.000 -KYS HN27 N27 C29 118.500 3.000 -KYS N27 C29 H291 109.470 3.000 -KYS N27 C29 H292 109.470 3.000 -KYS N27 C29 C28 112.000 3.000 -KYS H291 C29 H292 107.900 3.000 -KYS H291 C29 C28 109.470 3.000 -KYS H292 C29 C28 109.470 3.000 -KYS C29 C28 H281 109.470 3.000 -KYS C29 C28 H282 109.470 3.000 -KYS C29 C28 N26 109.470 3.000 -KYS H281 C28 H282 107.900 3.000 -KYS H281 C28 N26 109.470 3.000 -KYS H282 C28 N26 109.470 3.000 -KYS C28 N26 S30 109.500 3.000 -KYS C28 N26 RU1 109.500 3.000 -KYS S30 N26 RU1 109.500 3.000 -KYS N26 S30 O31 109.500 3.000 -KYS N26 S30 O32 109.500 3.000 -KYS N26 S30 C33 109.500 3.000 -KYS O31 S30 O32 109.500 3.000 -KYS O31 S30 C33 109.500 3.000 -KYS O32 S30 C33 109.500 3.000 -KYS S30 C33 C23 120.000 3.000 -KYS S30 C33 C24 120.000 3.000 -KYS C23 C33 C24 120.000 3.000 -KYS C33 C23 H23 120.000 3.000 -KYS C33 C23 C22 120.000 3.000 -KYS H23 C23 C22 120.000 3.000 -KYS C23 C22 H22 120.000 3.000 -KYS C23 C22 C21 120.000 3.000 -KYS H22 C22 C21 120.000 3.000 -KYS C33 C24 H24 120.000 3.000 -KYS C33 C24 C20 120.000 3.000 -KYS H24 C24 C20 120.000 3.000 -KYS C24 C20 H20 120.000 3.000 -KYS C24 C20 C21 120.000 3.000 -KYS H20 C20 C21 120.000 3.000 -KYS C20 C21 N19 120.000 3.000 -KYS C20 C21 C22 120.000 3.000 -KYS N19 C21 C22 120.000 3.000 -KYS C21 N19 HN19 120.000 3.000 -KYS C21 N19 C39 120.000 3.000 -KYS HN19 N19 C39 120.000 3.000 -KYS N19 C39 O41 123.000 3.000 -KYS N19 C39 C40 116.500 3.000 -KYS O41 C39 C40 120.500 3.000 -KYS C39 C40 H401 109.470 3.000 -KYS C39 C40 H402 109.470 3.000 -KYS C39 C40 C45 109.470 3.000 -KYS H401 C40 H402 107.900 3.000 -KYS H401 C40 C45 109.470 3.000 -KYS H402 C40 C45 109.470 3.000 -KYS C40 C45 H451 109.470 3.000 -KYS C40 C45 H452 109.470 3.000 -KYS C40 C45 C46 111.000 3.000 -KYS H451 C45 H452 107.900 3.000 -KYS H451 C45 C46 109.470 3.000 -KYS H452 C45 C46 109.470 3.000 -KYS C45 C46 H461 109.470 3.000 -KYS C45 C46 H462 109.470 3.000 -KYS C45 C46 C47 111.000 3.000 -KYS H461 C46 H462 107.900 3.000 -KYS H461 C46 C47 109.470 3.000 -KYS H462 C46 C47 109.470 3.000 -KYS C46 C47 H471 109.470 3.000 -KYS C46 C47 H472 109.470 3.000 -KYS C46 C47 C48 111.000 3.000 -KYS H471 C47 H472 107.900 3.000 -KYS H471 C47 C48 109.470 3.000 -KYS H472 C47 C48 109.470 3.000 -KYS C47 C48 H48 108.340 3.000 -KYS C47 C48 S52 109.500 3.000 -KYS C47 C48 C49 111.000 3.000 -KYS H48 C48 S52 109.500 3.000 -KYS H48 C48 C49 108.340 3.000 -KYS S52 C48 C49 109.500 3.000 -KYS C48 S52 C51 87.420 3.000 -KYS S52 C51 H512 109.500 3.000 -KYS S52 C51 H511 109.500 3.000 -KYS S52 C51 C50 109.500 3.000 -KYS H512 C51 H511 107.900 3.000 -KYS H512 C51 C50 109.470 3.000 -KYS H511 C51 C50 109.470 3.000 -KYS C48 C49 H49 108.340 3.000 -KYS C48 C49 C50 111.000 3.000 -KYS C48 C49 N53 110.000 3.000 -KYS H49 C49 C50 108.340 3.000 -KYS H49 C49 N53 108.550 3.000 -KYS C50 C49 N53 110.000 3.000 -KYS C49 C50 H50 108.340 3.000 -KYS C49 C50 N55 110.000 3.000 -KYS C49 C50 C51 111.000 3.000 -KYS H50 C50 N55 108.550 3.000 -KYS H50 C50 C51 108.340 3.000 -KYS N55 C50 C51 110.000 3.000 -KYS C50 N55 HN55 118.500 3.000 -KYS C50 N55 C54 121.500 3.000 -KYS HN55 N55 C54 120.000 3.000 -KYS C49 N53 HN53 118.500 3.000 -KYS C49 N53 C54 121.500 3.000 -KYS HN53 N53 C54 120.000 3.000 -KYS N53 C54 O56 123.000 3.000 -KYS N53 C54 N55 120.000 3.000 -KYS O56 C54 N55 123.000 3.000 +KYS RU1 N26 S30 109.47 5.0 +KYS RU1 N26 C28 109.47 5.0 +KYS RU1 N27 C29 109.47 5.0 +KYS RU1 N27 HN27 109.47 5.0 +KYS O56 C54 N53 125.896 1.55 +KYS O56 C54 N55 125.896 1.55 +KYS N53 C54 N55 108.208 1.50 +KYS C54 N55 C50 113.758 1.58 +KYS C54 N55 HN55 121.984 3.00 +KYS C50 N55 HN55 124.258 3.00 +KYS N55 C50 C49 102.833 1.50 +KYS N55 C50 C51 114.000 3.00 +KYS N55 C50 H50 110.185 1.50 +KYS C49 C50 C51 108.476 3.00 +KYS C49 C50 H50 110.728 1.50 +KYS C51 C50 H50 110.608 1.50 +KYS C50 C51 S52 106.405 3.00 +KYS C50 C51 H511 110.391 1.50 +KYS C50 C51 H512 110.391 1.50 +KYS S52 C51 H511 110.460 1.50 +KYS S52 C51 H512 110.460 1.50 +KYS H511 C51 H512 108.555 1.50 +KYS C51 S52 C48 89.912 3.00 +KYS C54 N53 C49 113.758 1.58 +KYS C54 N53 HN53 121.984 3.00 +KYS C49 N53 HN53 124.258 3.00 +KYS C50 C49 N53 102.833 1.50 +KYS C50 C49 C48 108.461 1.50 +KYS C50 C49 H49 110.728 1.50 +KYS N53 C49 C48 114.000 3.00 +KYS N53 C49 H49 110.185 1.50 +KYS C48 C49 H49 110.742 1.50 +KYS S52 C48 C49 104.439 3.00 +KYS S52 C48 C47 112.468 3.00 +KYS S52 C48 H48 107.905 1.50 +KYS C49 C48 C47 115.638 3.00 +KYS C49 C48 H48 108.008 1.50 +KYS C47 C48 H48 107.958 1.50 +KYS C48 C47 C46 114.367 3.00 +KYS C48 C47 H471 108.636 1.50 +KYS C48 C47 H472 108.636 1.50 +KYS C46 C47 H471 108.645 1.50 +KYS C46 C47 H472 108.645 1.50 +KYS H471 C47 H472 107.591 1.50 +KYS C47 C46 C45 112.579 3.00 +KYS C47 C46 H461 109.093 1.50 +KYS C47 C46 H462 109.093 1.50 +KYS C45 C46 H461 108.661 1.50 +KYS C45 C46 H462 108.661 1.50 +KYS H461 C46 H462 107.572 1.94 +KYS C46 C45 C40 113.986 3.00 +KYS C46 C45 H451 108.606 1.80 +KYS C46 C45 H452 108.606 1.80 +KYS C40 C45 H451 108.843 1.50 +KYS C40 C45 H452 108.843 1.50 +KYS H451 C45 H452 107.566 1.82 +KYS C45 C40 C39 113.762 2.73 +KYS C45 C40 H401 108.951 1.50 +KYS C45 C40 H402 108.951 1.50 +KYS C39 C40 H401 108.881 1.50 +KYS C39 C40 H402 108.881 1.50 +KYS H401 C40 H402 107.827 1.56 +KYS C40 C39 O41 122.344 1.50 +KYS C40 C39 N19 114.640 1.50 +KYS O41 C39 N19 123.016 1.50 +KYS C39 N19 C21 127.435 2.24 +KYS C39 N19 HN19 116.528 2.57 +KYS C21 N19 HN19 116.038 3.00 +KYS N19 C21 C20 120.345 3.00 +KYS N19 C21 C22 120.345 3.00 +KYS C20 C21 C22 119.310 1.50 +KYS C21 C22 C23 120.222 1.50 +KYS C21 C22 H22 119.778 1.50 +KYS C23 C22 H22 120.000 1.50 +KYS C22 C23 C33 119.906 1.50 +KYS C22 C23 H23 119.946 1.50 +KYS C33 C23 H23 120.147 1.50 +KYS C21 C20 C24 120.222 1.50 +KYS C21 C20 H20 119.778 1.50 +KYS C24 C20 H20 120.000 1.50 +KYS C20 C24 C33 119.906 1.50 +KYS C20 C24 H24 119.946 1.50 +KYS C33 C24 H24 120.147 1.50 +KYS C23 C33 C24 120.434 1.50 +KYS C23 C33 S30 119.783 1.50 +KYS C24 C33 S30 119.783 1.50 +KYS C33 S30 N26 108.006 1.50 +KYS C33 S30 O32 107.730 1.50 +KYS C33 S30 O31 107.730 1.50 +KYS N26 S30 O32 106.793 1.83 +KYS N26 S30 O31 106.793 1.83 +KYS O32 S30 O31 117.836 2.55 +KYS S30 N26 C28 121.712 3.00 +KYS C5 C6 C7 120.000 1.50 +KYS C5 C6 H6 120.000 1.50 +KYS C7 C6 H6 120.000 1.50 +KYS C6 C7 C8 120.000 1.50 +KYS C6 C7 H7 120.000 1.50 +KYS C8 C7 H7 120.000 1.50 +KYS C7 C8 C9 120.000 1.50 +KYS C7 C8 H8 120.000 1.50 +KYS C9 C8 H8 120.000 1.50 +KYS C8 C9 C10 120.000 1.50 +KYS C8 C9 H9 120.000 1.50 +KYS C10 C9 H9 120.000 1.50 +KYS C9 C10 C5 120.000 1.50 +KYS C9 C10 H10 120.000 1.50 +KYS C5 C10 H10 120.000 1.50 +KYS C6 C5 C10 120.000 1.50 +KYS C6 C5 H5 120.000 1.50 +KYS C10 C5 H5 120.000 1.50 +KYS N26 C28 C29 111.639 2.39 +KYS N26 C28 H281 109.345 1.50 +KYS N26 C28 H282 109.345 1.50 +KYS C29 C28 H281 109.662 1.50 +KYS C29 C28 H282 109.662 1.50 +KYS H281 C28 H282 108.058 2.73 +KYS C28 C29 N27 109.146 3.00 +KYS C28 C29 H291 109.662 1.50 +KYS C28 C29 H292 109.662 1.50 +KYS N27 C29 H291 109.674 3.00 +KYS N27 C29 H292 109.674 3.00 +KYS H291 C29 H292 102.545 3.00 +KYS C29 N27 HN27 113.646 3.00 +KYS N26 RU1 C6 95.61 5.35 +KYS N26 RU1 C10 127.52 16.02 +KYS N26 RU1 C5 100.23 8.94 +KYS N26 RU1 CL2 85.59 1.99 +KYS N26 RU1 C7 115.57 13.8 +KYS N26 RU1 C8 149.24 16.01 +KYS N26 RU1 C9 158.11 11.05 +KYS N26 RU1 N27 78.7 3.86 +KYS C6 RU1 C10 67.68 0.7 +KYS C6 RU1 C5 37.68 0.5 +KYS C6 RU1 CL2 127.04 16.25 +KYS C6 RU1 C7 37.31 0.58 +KYS C6 RU1 C8 67.38 0.72 +KYS C6 RU1 C9 79.69 0.87 +KYS C6 RU1 N27 146.21 16.52 +KYS C10 RU1 C5 37.61 0.49 +KYS C10 RU1 CL2 145.67 16.2 +KYS C10 RU1 C7 79.92 0.87 +KYS C10 RU1 C8 67.63 0.69 +KYS C10 RU1 C9 37.58 0.55 +KYS C10 RU1 N27 94.7 4.16 +KYS C5 RU1 CL2 156.5 9.75 +KYS C5 RU1 C7 67.77 0.69 +KYS C5 RU1 C8 80.14 0.8 +KYS C5 RU1 C9 67.78 0.69 +KYS C5 RU1 N27 112.49 13.26 +KYS CL2 RU1 C7 98.4 9.64 +KYS CL2 RU1 C8 91.99 4.64 +KYS CL2 RU1 C9 111.53 13.89 +KYS CL2 RU1 N27 85.6 1.9 +KYS C7 RU1 C8 37.35 0.58 +KYS C7 RU1 C9 67.29 0.75 +KYS C7 RU1 N27 159.21 9.34 +KYS C8 RU1 C9 37.27 0.55 +KYS C8 RU1 N27 130.9 16.18 +KYS C9 RU1 N27 102.4 9.86 loop_ _chem_comp_tor.comp_id @@ -456,46 +512,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -KYS var_1 CL2 RU1 C6 C5 171.669 20.000 1 -KYS var_2 CL2 RU1 C7 C8 75.960 20.000 1 -KYS var_3 CL2 RU1 C8 C9 121.825 20.000 1 -KYS var_4 CL2 RU1 C9 C10 166.026 20.000 1 -KYS var_5 CL2 RU1 C10 C5 -154.738 20.000 1 -KYS var_6 CL2 RU1 C5 C6 -25.891 20.000 1 -KYS var_7 RU1 C5 C10 C9 -53.397 20.000 3 -KYS var_8 C5 C10 C9 C8 -0.029 20.000 3 -KYS var_9 C10 C9 C8 C7 -0.279 20.000 3 -KYS var_10 C9 C8 C7 RU1 53.721 20.000 3 -KYS var_11 C5 C6 C7 C8 0.462 20.000 3 -KYS var_12 CL2 RU1 N27 C29 131.226 20.000 1 -KYS var_13 RU1 N27 C29 C28 -54.078 20.000 3 -KYS var_14 N27 C29 C28 N26 43.221 20.000 3 -KYS var_15 C29 C28 N26 S30 -144.260 20.000 1 -KYS var_16 C28 N26 RU1 CL2 -95.838 20.000 1 -KYS var_17 C28 N26 S30 C33 -55.393 20.000 1 -KYS var_18 N26 S30 C33 C24 96.718 20.000 1 -KYS CONST_1 S30 C33 C23 C22 180.000 0.000 0 -KYS CONST_2 C33 C23 C22 C21 0.000 0.000 0 -KYS CONST_3 S30 C33 C24 C20 180.000 0.000 0 -KYS CONST_4 C33 C24 C20 C21 0.000 0.000 0 -KYS CONST_5 C24 C20 C21 N19 180.000 0.000 0 -KYS CONST_6 C20 C21 C22 C23 0.000 0.000 0 -KYS var_19 C20 C21 N19 C39 -127.220 20.000 1 -KYS CONST_7 C21 N19 C39 C40 180.000 0.000 0 -KYS var_20 N19 C39 C40 C45 130.671 20.000 3 -KYS var_21 C39 C40 C45 C46 -64.724 20.000 3 -KYS var_22 C40 C45 C46 C47 178.473 20.000 3 -KYS var_23 C45 C46 C47 C48 -179.397 20.000 3 -KYS var_24 C46 C47 C48 C49 161.318 20.000 3 -KYS var_25 C47 C48 S52 C51 -170.505 20.000 1 -KYS var_26 C48 S52 C51 C50 44.427 20.000 1 -KYS var_27 C47 C48 C49 N53 45.178 20.000 3 -KYS var_28 C48 C49 C50 N55 -121.194 20.000 3 -KYS var_29 C49 C50 C51 S52 -30.780 20.000 3 -KYS var_30 C49 C50 N55 C54 0.929 20.000 3 -KYS var_31 C48 C49 N53 C54 115.307 20.000 3 -KYS CONST_8 C49 N53 C54 O56 180.000 0.000 0 -KYS CONST_9 N53 C54 N55 C50 0.000 0.000 0 +KYS sp3_sp3_1 C40 C45 C46 C47 180.000 10.0 3 +KYS sp3_sp3_2 C39 C40 C45 C46 180.000 10.0 3 +KYS sp2_sp3_1 O41 C39 C40 C45 120.000 20.0 6 +KYS sp2_sp2_1 C40 C39 N19 C21 180.000 5.0 2 +KYS sp2_sp2_2 C20 C21 N19 C39 180.000 5.0 2 +KYS const_0 N19 C21 C22 C23 180.000 0.0 1 +KYS const_1 C24 C20 C21 N19 180.000 0.0 1 +KYS const_2 C21 C22 C23 C33 0.000 0.0 1 +KYS const_3 C22 C23 C33 S30 180.000 0.0 1 +KYS const_4 C21 C20 C24 C33 0.000 0.0 1 +KYS sp2_sp2_3 O56 C54 N55 C50 180.000 5.0 1 +KYS sp2_sp2_4 O56 C54 N53 C49 180.000 5.0 1 +KYS const_5 C20 C24 C33 S30 180.000 0.0 1 +KYS sp2_sp3_2 C23 C33 S30 N26 30.000 20.0 6 +KYS sp2_sp3_3 C28 N26 S30 O32 120.000 20.0 6 +KYS sp2_sp3_4 S30 N26 C28 C29 120.000 20.0 6 +KYS const_6 C5 C6 C7 C8 0.000 0.0 1 +KYS const_7 C10 C5 C6 C7 0.000 0.0 1 +KYS const_8 C6 C7 C8 C9 0.000 0.0 1 +KYS const_9 C7 C8 C9 C10 0.000 0.0 1 +KYS sp2_sp3_5 C54 N55 C50 C49 0.000 20.0 6 +KYS const_10 C5 C10 C9 C8 0.000 0.0 1 +KYS const_11 C9 C10 C5 C6 0.000 0.0 1 +KYS sp3_sp3_3 N26 C28 C29 N27 180.000 10.0 3 +KYS sp2_sp3_6 HN27 N27 C29 C28 120.000 20.0 6 +KYS sp3_sp3_4 N55 C50 C51 S52 60.000 10.0 3 +KYS sp3_sp3_5 N53 C49 C50 N55 60.000 10.0 3 +KYS sp3_sp3_6 C50 C51 S52 C48 -60.000 10.0 3 +KYS sp3_sp3_7 C47 C48 S52 C51 -60.000 10.0 3 +KYS sp2_sp3_7 C54 N53 C49 C50 0.000 20.0 6 +KYS sp3_sp3_8 C47 C48 C49 C50 180.000 10.0 3 +KYS sp3_sp3_9 C46 C47 C48 S52 180.000 10.0 3 +KYS sp3_sp3_10 C45 C46 C47 C48 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -505,60 +554,96 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -KYS chir_01 C50 N55 C51 C49 negativ -KYS chir_02 C49 C50 N53 C48 positiv -KYS chir_03 C48 S52 C49 C47 positiv -KYS chir_04 S30 C33 O31 O32 negativ -KYS chir_05 N26 S30 RU1 C28 negativ -KYS chir_06 C6 RU1 C7 C5 negativ -KYS chir_07 C7 RU1 C6 C8 positiv -KYS chir_08 C8 RU1 C7 C9 positiv -KYS chir_09 C9 RU1 C8 C10 positiv -KYS chir_10 C10 RU1 C9 C5 positiv -KYS chir_11 C5 RU1 C6 C10 negativ +KYS chir_1 C50 N55 C51 C49 negative +KYS chir_2 C49 N53 C48 C50 positive +KYS chir_3 C48 S52 C49 C47 positive +KYS chir_4 S30 O32 O31 N26 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -KYS plan-1 C54 0.020 -KYS plan-1 O56 0.020 -KYS plan-1 N55 0.020 -KYS plan-1 N53 0.020 -KYS plan-1 HN55 0.020 -KYS plan-1 HN53 0.020 -KYS plan-2 N55 0.020 -KYS plan-2 C54 0.020 -KYS plan-2 C50 0.020 -KYS plan-2 HN55 0.020 -KYS plan-3 N53 0.020 -KYS plan-3 C54 0.020 -KYS plan-3 C49 0.020 -KYS plan-3 HN53 0.020 -KYS plan-4 C39 0.020 -KYS plan-4 C40 0.020 -KYS plan-4 O41 0.020 -KYS plan-4 N19 0.020 -KYS plan-4 HN19 0.020 -KYS plan-5 N19 0.020 -KYS plan-5 C39 0.020 -KYS plan-5 C21 0.020 -KYS plan-5 HN19 0.020 -KYS plan-6 C21 0.020 -KYS plan-6 N19 0.020 -KYS plan-6 C22 0.020 -KYS plan-6 C20 0.020 -KYS plan-6 C23 0.020 -KYS plan-6 C24 0.020 -KYS plan-6 C33 0.020 -KYS plan-6 H22 0.020 -KYS plan-6 H23 0.020 -KYS plan-6 H20 0.020 -KYS plan-6 H24 0.020 -KYS plan-6 S30 0.020 -KYS plan-6 HN19 0.020 -KYS plan-7 N27 0.020 -KYS plan-7 RU1 0.020 -KYS plan-7 C29 0.020 -KYS plan-7 HN27 0.020 +KYS plan-1 C20 0.020 +KYS plan-1 C21 0.020 +KYS plan-1 C22 0.020 +KYS plan-1 C23 0.020 +KYS plan-1 C24 0.020 +KYS plan-1 C33 0.020 +KYS plan-1 H20 0.020 +KYS plan-1 H22 0.020 +KYS plan-1 H23 0.020 +KYS plan-1 H24 0.020 +KYS plan-1 N19 0.020 +KYS plan-1 S30 0.020 +KYS plan-2 C10 0.020 +KYS plan-2 C5 0.020 +KYS plan-2 C6 0.020 +KYS plan-2 C7 0.020 +KYS plan-2 C8 0.020 +KYS plan-2 C9 0.020 +KYS plan-2 H10 0.020 +KYS plan-2 H5 0.020 +KYS plan-2 H6 0.020 +KYS plan-2 H7 0.020 +KYS plan-2 H8 0.020 +KYS plan-2 H9 0.020 +KYS plan-3 C54 0.020 +KYS plan-3 N53 0.020 +KYS plan-3 N55 0.020 +KYS plan-3 O56 0.020 +KYS plan-4 C50 0.020 +KYS plan-4 C54 0.020 +KYS plan-4 HN55 0.020 +KYS plan-4 N55 0.020 +KYS plan-5 C49 0.020 +KYS plan-5 C54 0.020 +KYS plan-5 HN53 0.020 +KYS plan-5 N53 0.020 +KYS plan-6 C39 0.020 +KYS plan-6 C40 0.020 +KYS plan-6 N19 0.020 +KYS plan-6 O41 0.020 +KYS plan-7 C21 0.020 +KYS plan-7 C39 0.020 +KYS plan-7 HN19 0.020 +KYS plan-7 N19 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KYS ring-1 C21 YES +KYS ring-1 C22 YES +KYS ring-1 C23 YES +KYS ring-1 C20 YES +KYS ring-1 C24 YES +KYS ring-1 C33 YES +KYS ring-2 C54 NO +KYS ring-2 N55 NO +KYS ring-2 C50 NO +KYS ring-2 N53 NO +KYS ring-2 C49 NO +KYS ring-3 C6 YES +KYS ring-3 C7 YES +KYS ring-3 C8 YES +KYS ring-3 C9 YES +KYS ring-3 C10 YES +KYS ring-3 C5 YES +KYS ring-4 C50 NO +KYS ring-4 C51 NO +KYS ring-4 S52 NO +KYS ring-4 C49 NO +KYS ring-4 C48 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KYS acedrg 311 'dictionary generator' +KYS 'acedrg_database' 12 'data source' +KYS rdkit 2019.09.1 'Chemoinformatics tool' +KYS servalcat 0.4.93 'optimization tool' +KYS metalCoord 0.1.63 'metal coordination analysis' diff --git a/k/KYT.cif b/k/KYT.cif index 37b4b34be..023475709 100644 --- a/k/KYT.cif +++ b/k/KYT.cif @@ -7,91 +7,92 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -KYT KYT '(3AS,4S,6AR)-4-(5-((3R,4R)-3,4-DIAMI' NON-POLYMER 73 34 . +KYT KYT . NON-POLYMER 72 33 . data_comp_KYT loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KYT O2 O O 0.000 0.000 0.000 0.000 -KYT C24 C C 0.000 -0.335 -1.013 0.590 -KYT N4 N NH1 0.000 -1.211 -1.835 0.169 -KYT H53 H H 0.000 -1.730 -1.705 -0.687 -KYT N5 N NH1 0.000 0.154 -1.392 1.702 -KYT H55 H H 0.000 0.892 -0.898 2.183 -KYT C23 C CH1 0.000 -0.430 -2.550 2.184 -KYT H50 H H 0.000 0.329 -3.331 2.330 -KYT C21 C CH1 0.000 -1.381 -2.926 1.006 -KYT H49 H H 0.000 -1.010 -3.833 0.508 -KYT C22 C CH2 0.000 -1.210 -2.298 3.503 -KYT H511 H H 0.000 -0.874 -1.390 4.009 -KYT H512 H H 0.000 -1.137 -3.144 4.189 -KYT S1 S S2 0.000 -2.940 -2.093 2.972 -KYT C20 C CH1 0.000 -2.838 -3.156 1.493 -KYT H48 H H 0.000 -2.922 -4.201 1.823 -KYT C19 C CH2 0.000 -3.961 -2.893 0.448 -KYT H471 H H 0.000 -3.664 -3.373 -0.487 -KYT H472 H H 0.000 -4.027 -1.813 0.297 -KYT C18 C CH2 0.000 -5.345 -3.439 0.896 -KYT H461 H H 0.000 -5.596 -2.958 1.844 -KYT H462 H H 0.000 -5.237 -4.515 1.053 -KYT C17 C CH2 0.000 -6.476 -3.176 -0.136 -KYT H451 H H 0.000 -6.239 -3.739 -1.041 -KYT H452 H H 0.000 -6.477 -2.108 -0.364 -KYT C16 C CH2 0.000 -7.880 -3.599 0.388 -KYT H401 H H 0.000 -8.052 -3.015 1.295 -KYT H402 H H 0.000 -7.799 -4.656 0.647 -KYT C15 C C 0.000 -8.997 -3.406 -0.536 -KYT O1 O O 0.000 -8.776 -3.290 -1.735 -KYT N3 N N 0.000 -10.245 -3.372 -0.129 -KYT C2 C CH2 0.000 -10.817 -4.368 0.684 -KYT HAD2 H H 0.000 -10.507 -4.285 1.727 -KYT HAD1 H H 0.000 -10.605 -5.376 0.321 -KYT C14 C CH2 0.000 -11.125 -2.330 -0.486 -KYT HAG1 H H 0.000 -11.417 -2.380 -1.537 -KYT HAG2 H H 0.000 -10.706 -1.345 -0.273 -KYT C13 C CH1 0.000 -12.358 -2.568 0.401 -KYT HAH H H 0.000 -12.192 -2.094 1.379 -KYT C1 C CH1 0.000 -12.323 -4.087 0.571 -KYT HAE H H 0.000 -12.706 -4.558 -0.345 -KYT N1 N NT2 0.000 -13.199 -4.437 1.686 -KYT HAF2 H H 0.000 -12.868 -4.064 2.590 -KYT HAF1 H H 0.000 -13.355 -5.455 1.771 -KYT N2 N NT2 0.000 -13.685 -2.191 -0.093 -KYT HAI1 H H 0.000 -13.802 -2.412 -1.095 -KYT HAI2 H H 0.000 -13.886 -1.190 0.063 -KYT RU1 RU RU 1.000 -15.102 -3.437 1.120 -KYT CL1 CL CL 0.000 -14.069 -1.870 3.239 -KYT C12 C CH1 0.000 -15.957 -4.663 -0.440 -KYT H4 H H 0.000 -15.323 -4.991 -1.276 -KYT C9 C C 0.000 -15.991 -5.399 0.699 -KYT C10 C CH3 0.000 -15.439 -6.753 0.718 -KYT H93C H H 0.000 -14.477 -6.738 0.283 -KYT H92C H H 0.000 -15.376 -7.085 1.718 -KYT H91C H H 0.000 -16.074 -7.391 0.166 -KYT C8 C CH1 0.000 -16.574 -4.849 1.826 -KYT H2 H H 0.000 -16.431 -5.337 2.801 -KYT C7 C C1 0.000 -17.155 -3.631 1.771 -KYT H1 H H 0.000 -17.661 -3.249 2.641 -KYT C11 C C1 0.000 -16.537 -3.414 -0.483 -KYT H5 H H 0.000 -16.532 -2.863 -1.409 -KYT C3 C CT 0.000 -17.115 -2.859 0.617 -KYT C4 C CH1 0.000 -17.753 -1.525 0.586 -KYT H10 H H 0.000 -17.981 -1.264 1.629 -KYT C6 C CH3 0.000 -19.114 -1.568 -0.164 -KYT H73C H H 0.000 -18.956 -1.818 -1.184 -KYT H72C H H 0.000 -19.747 -2.296 0.278 -KYT H71C H H 0.000 -19.585 -0.618 -0.110 -KYT C5 C CH3 0.000 -16.833 -0.395 0.040 -KYT H83C H H 0.000 -15.903 -0.409 0.551 -KYT H82C H H 0.000 -16.661 -0.540 -0.998 -KYT H81C H H 0.000 -17.295 0.549 0.186 +KYT RU1 RU1 RU RU 1.00 3.966 -6.037 0.725 +KYT CL1 CL1 CL CL -1 5.141 -4.642 2.288 +KYT N1 N1 N N32 1 5.352 -7.500 1.423 +KYT C1 C1 C CH1 0 6.199 -7.676 0.241 +KYT C2 C2 C CH2 0 7.535 -8.420 0.361 +KYT C3 C3 C CR6 0 2.300 -4.608 0.440 +KYT C4 C4 C CH1 0 2.290 -3.072 0.440 +KYT C5 C5 C CH3 0 3.544 -2.400 -0.145 +KYT C6 C6 C CH3 0 1.012 -2.532 -0.223 +KYT C7 C7 C CR16 0 2.090 -5.320 1.618 +KYT C8 C8 C CR16 0 2.084 -6.706 1.628 +KYT C9 C9 C CR6 0 2.286 -7.433 0.467 +KYT C10 C10 C CH3 0 2.268 -8.947 0.473 +KYT C11 C11 C CR16 0 2.484 -5.348 -0.729 +KYT C12 C12 C CR16 0 2.476 -6.733 -0.711 +KYT N2 N2 N N32 1 5.473 -5.541 -0.687 +KYT C13 C13 C CH1 0 6.655 -6.296 -0.266 +KYT C14 C14 C CH2 0 7.718 -6.682 -1.305 +KYT N3 N3 N NH0 0 8.313 -7.936 -0.799 +KYT C15 C15 C C 0 9.416 -8.458 -1.379 +KYT O1 O1 O O 0 9.839 -7.989 -2.445 +KYT C16 C16 C CH2 0 10.231 -9.595 -0.793 +KYT C17 C17 C CH2 0 11.574 -9.144 -0.207 +KYT C18 C18 C CH2 0 12.584 -10.248 0.186 +KYT C19 C19 C CH2 0 14.029 -10.073 -0.305 +KYT C20 C20 C CH1 0 15.134 -10.755 0.519 +KYT C21 C21 C CH1 0 16.486 -11.156 -0.174 +KYT N4 N4 N NH1 0 17.075 -10.171 -1.058 +KYT S1 S1 S S2 0 15.676 -9.691 1.891 +KYT C22 C22 C CH2 0 17.007 -10.821 2.268 +KYT C23 C23 C CH1 0 17.571 -11.295 0.928 +KYT N5 N5 N NH1 0 18.637 -10.453 0.431 +KYT C24 C24 C CR5 0 18.318 -9.800 -0.701 +KYT O2 O2 O O 0 19.043 -8.998 -1.309 +KYT HAF1 HAF1 H H 0 4.996 -8.277 1.649 +KYT HAF2 HAF2 H H 0 5.817 -7.182 2.112 +KYT HAE HAE H H 0 5.655 -8.116 -0.465 +KYT HAD1 HAD1 H H 0 7.395 -9.404 0.308 +KYT HAD2 HAD2 H H 0 7.999 -8.203 1.216 +KYT H10 H10 H H 0 2.247 -2.801 1.395 +KYT H81C H81C H H 0 3.504 -1.440 0.006 +KYT H82C H82C H H 0 3.596 -2.574 -1.101 +KYT H83C H83C H H 0 4.336 -2.758 0.287 +KYT H71C H71C H H 0 0.237 -2.973 0.163 +KYT H72C H72C H H 0 1.038 -2.708 -1.180 +KYT H73C H73C H H 0 0.943 -1.573 -0.072 +KYT H1 H1 H H 0 1.957 -4.852 2.427 +KYT H2 H2 H H 0 1.949 -7.164 2.442 +KYT H91C H91C H H 0 1.847 -9.274 -0.340 +KYT H92C H92C H H 0 1.769 -9.269 1.243 +KYT H93C H93C H H 0 3.179 -9.283 0.519 +KYT H5 H5 H H 0 2.620 -4.899 -1.547 +KYT H4 H4 H H 0 2.611 -7.209 -1.515 +KYT HAI1 HAI1 H H 0 5.667 -4.677 -0.706 +KYT HAI2 HAI2 H H 0 5.194 -5.798 -1.491 +KYT HAH HAH H H 0 7.101 -5.808 0.476 +KYT HAG1 HAG1 H H 0 8.410 -5.970 -1.379 +KYT HAG2 HAG2 H H 0 7.305 -6.825 -2.200 +KYT H401 H401 H H 0 10.398 -10.254 -1.496 +KYT H402 H402 H H 0 9.720 -10.052 -0.101 +KYT H451 H451 H H 0 11.393 -8.611 0.598 +KYT H452 H452 H H 0 12.001 -8.540 -0.854 +KYT H461 H461 H H 0 12.250 -11.111 -0.148 +KYT H462 H462 H H 0 12.587 -10.314 1.167 +KYT H471 H471 H H 0 14.232 -9.114 -0.343 +KYT H472 H472 H H 0 14.077 -10.413 -1.224 +KYT H48 H48 H H 0 14.746 -11.587 0.917 +KYT H49 H49 H H 0 16.379 -12.010 -0.656 +KYT H53 H53 H H 0 16.690 -9.847 -1.759 +KYT H511 H511 H H 0 16.670 -11.591 2.791 +KYT H512 H512 H H 0 17.709 -10.365 2.796 +KYT H50 H50 H H 0 17.881 -12.230 0.995 +KYT H55 H55 H H 0 19.408 -10.366 0.810 loop_ _chem_comp_tree.comp_id @@ -99,175 +100,256 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -KYT O2 n/a C24 START -KYT C24 O2 N5 . -KYT N4 C24 H53 . -KYT H53 N4 . . -KYT N5 C24 C23 . -KYT H55 N5 . . -KYT C23 N5 C22 . -KYT H50 C23 . . -KYT C21 C23 H49 . -KYT H49 C21 . . -KYT C22 C23 S1 . -KYT H511 C22 . . -KYT H512 C22 . . -KYT S1 C22 C20 . -KYT C20 S1 C19 . -KYT H48 C20 . . -KYT C19 C20 C18 . -KYT H471 C19 . . -KYT H472 C19 . . -KYT C18 C19 C17 . -KYT H461 C18 . . -KYT H462 C18 . . -KYT C17 C18 C16 . -KYT H451 C17 . . -KYT H452 C17 . . -KYT C16 C17 C15 . -KYT H401 C16 . . -KYT H402 C16 . . -KYT C15 C16 N3 . -KYT O1 C15 . . -KYT N3 C15 C14 . -KYT C2 N3 HAD1 . -KYT HAD2 C2 . . -KYT HAD1 C2 . . -KYT C14 N3 C13 . -KYT HAG1 C14 . . -KYT HAG2 C14 . . -KYT C13 C14 N2 . -KYT HAH C13 . . -KYT C1 C13 N1 . -KYT HAE C1 . . -KYT N1 C1 HAF1 . -KYT HAF2 N1 . . -KYT HAF1 N1 . . -KYT N2 C13 RU1 . -KYT HAI1 N2 . . -KYT HAI2 N2 . . -KYT RU1 N2 C12 . -KYT CL1 RU1 . . -KYT C12 RU1 C11 . -KYT H4 C12 . . -KYT C9 C12 C8 . -KYT C10 C9 H91C . -KYT H93C C10 . . -KYT H92C C10 . . -KYT H91C C10 . . -KYT C8 C9 C7 . -KYT H2 C8 . . -KYT C7 C8 H1 . -KYT H1 C7 . . -KYT C11 C12 C3 . -KYT H5 C11 . . -KYT C3 C11 C4 . -KYT C4 C3 C5 . -KYT H10 C4 . . -KYT C6 C4 H71C . -KYT H73C C6 . . -KYT H72C C6 . . -KYT H71C C6 . . -KYT C5 C4 H81C . -KYT H83C C5 . . -KYT H82C C5 . . -KYT H81C C5 . END -KYT RU1 N1 . ADD -KYT RU1 C3 . ADD -KYT RU1 C8 . ADD -KYT C1 C2 . ADD -KYT C3 C7 . ADD -KYT C20 C21 . ADD -KYT C21 N4 . ADD +KYT O2 n/a C24 START +KYT C24 O2 N5 . +KYT N4 C24 H53 . +KYT H53 N4 . . +KYT N5 C24 C23 . +KYT H55 N5 . . +KYT C23 N5 C22 . +KYT H50 C23 . . +KYT C21 C23 H49 . +KYT H49 C21 . . +KYT C22 C23 S1 . +KYT H511 C22 . . +KYT H512 C22 . . +KYT S1 C22 C20 . +KYT C20 S1 C19 . +KYT H48 C20 . . +KYT C19 C20 C18 . +KYT H471 C19 . . +KYT H472 C19 . . +KYT C18 C19 C17 . +KYT H461 C18 . . +KYT H462 C18 . . +KYT C17 C18 C16 . +KYT H451 C17 . . +KYT H452 C17 . . +KYT C16 C17 C15 . +KYT H401 C16 . . +KYT H402 C16 . . +KYT C15 C16 N3 . +KYT O1 C15 . . +KYT N3 C15 C14 . +KYT C2 N3 HAD1 . +KYT HAD2 C2 . . +KYT HAD1 C2 . . +KYT C14 N3 C13 . +KYT HAG1 C14 . . +KYT HAG2 C14 . . +KYT C13 C14 N2 . +KYT HAH C13 . . +KYT C1 C13 N1 . +KYT HAE C1 . . +KYT N1 C1 HAF1 . +KYT HAF2 N1 . . +KYT HAF1 N1 . . +KYT N2 C13 RU1 . +KYT HAI1 N2 . . +KYT HAI2 N2 . . +KYT RU1 N2 C12 . +KYT CL1 RU1 . . +KYT C12 RU1 C11 . +KYT H4 C12 . . +KYT C9 C12 C8 . +KYT C10 C9 H91C . +KYT H93C C10 . . +KYT H92C C10 . . +KYT H91C C10 . . +KYT C8 C9 C7 . +KYT H2 C8 . . +KYT C7 C8 H1 . +KYT H1 C7 . . +KYT C11 C12 C3 . +KYT H5 C11 . . +KYT C3 C11 C4 . +KYT C4 C3 C5 . +KYT H10 C4 . . +KYT C6 C4 H71C . +KYT H73C C6 . . +KYT H72C C6 . . +KYT H71C C6 . . +KYT C5 C4 H81C . +KYT H83C C5 . . +KYT H82C C5 . . +KYT H81C C5 . END +KYT RU1 N1 . ADD +KYT RU1 C3 . ADD +KYT RU1 C8 . ADD +KYT C1 C2 . ADD +KYT C3 C7 . ADD +KYT C20 C21 . ADD +KYT C21 N4 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KYT CL1 Cl +KYT N1 N(C[5]C[5]2H)(H)2 +KYT C1 C[5](C[5]C[5]HN)(C[5]N[5]HH)(NHH)(H){1|C<3>,2|H<1>} +KYT C2 C[5](C[5]C[5]HN)(N[5]C[5]C)(H)2{1|N<3>,3|H<1>} +KYT C3 C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>} +KYT C4 C(C[6a]C[6a]2)(CH3)2(H) +KYT C5 C(CC[6a]CH)(H)3 +KYT C6 C(CC[6a]CH)(H)3 +KYT C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +KYT C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +KYT C9 C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,2|H<1>} +KYT C10 C(C[6a]C[6a]2)(H)3 +KYT C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +KYT C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +KYT N2 N(C[5]C[5]2H)(H)2 +KYT C13 C[5](C[5]C[5]HN)(C[5]N[5]HH)(NHH)(H){1|C<3>,2|H<1>} +KYT C14 C[5](C[5]C[5]HN)(N[5]C[5]C)(H)2{1|N<3>,3|H<1>} +KYT N3 N[5](C[5]C[5]HH)2(CCO){2|H<1>,2|N<3>} +KYT C15 C(N[5]C[5]2)(CCHH)(O) +KYT O1 O(CN[5]C) +KYT C16 C(CN[5]O)(CCHH)(H)2 +KYT C17 C(CCHH)2(H)2 +KYT C18 C(CC[5]HH)(CCHH)(H)2 +KYT C19 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +KYT C20 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +KYT C21 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +KYT N4 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +KYT S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +KYT C22 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +KYT C23 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +KYT N5 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +KYT C24 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +KYT O2 O(C[5]N[5]2) +KYT HAF1 H(NC[5]H) +KYT HAF2 H(NC[5]H) +KYT HAE H(C[5]C[5]2N) +KYT HAD1 H(C[5]C[5]N[5]H) +KYT HAD2 H(C[5]C[5]N[5]H) +KYT H10 H(CC[6a]CC) +KYT H81C H(CCHH) +KYT H82C H(CCHH) +KYT H83C H(CCHH) +KYT H71C H(CCHH) +KYT H72C H(CCHH) +KYT H73C H(CCHH) +KYT H1 H(C[6a]C[6a]2) +KYT H2 H(C[6a]C[6a]2) +KYT H91C H(CC[6a]HH) +KYT H92C H(CC[6a]HH) +KYT H93C H(CC[6a]HH) +KYT H5 H(C[6a]C[6a]2) +KYT H4 H(C[6a]C[6a]2) +KYT HAI1 H(NC[5]H) +KYT HAI2 H(NC[5]H) +KYT HAH H(C[5]C[5]2N) +KYT HAG1 H(C[5]C[5]N[5]H) +KYT HAG2 H(C[5]C[5]N[5]H) +KYT H401 H(CCCH) +KYT H402 H(CCCH) +KYT H451 H(CCCH) +KYT H452 H(CCCH) +KYT H461 H(CCCH) +KYT H462 H(CCCH) +KYT H471 H(CC[5]CH) +KYT H472 H(CC[5]CH) +KYT H48 H(C[5]C[5,5]S[5]C) +KYT H49 H(C[5,5]C[5,5]C[5]N[5]) +KYT H53 H(N[5]C[5,5]C[5]) +KYT H511 H(C[5]C[5,5]S[5]H) +KYT H512 H(C[5]C[5,5]S[5]H) +KYT H50 H(C[5,5]C[5,5]C[5]N[5]) +KYT H55 H(N[5]C[5,5]C[5]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KYT CL1 RU1 single 2.831 0.020 2.831 0.020 -KYT N1 C1 single 1.475 0.020 1.475 0.020 -KYT HAF1 N1 single 1.036 0.016 0.914 0.007 -KYT HAF2 N1 single 1.036 0.016 0.914 0.007 -KYT C1 C2 single 1.524 0.020 1.524 0.020 -KYT C1 C13 single 1.524 0.020 1.524 0.020 -KYT HAE C1 single 1.089 0.010 0.989 0.005 -KYT C2 N3 single 1.455 0.020 1.455 0.020 -KYT HAD1 C2 single 1.089 0.010 0.989 0.005 -KYT HAD2 C2 single 1.089 0.010 0.989 0.005 -KYT C4 C3 single 1.524 0.020 1.524 0.020 -KYT C3 C7 single 1.510 0.020 1.510 0.020 -KYT C3 C11 double 1.510 0.020 1.510 0.020 -KYT C5 C4 single 1.524 0.020 1.524 0.020 -KYT C6 C4 single 1.524 0.020 1.524 0.020 -KYT H10 C4 single 1.089 0.010 0.989 0.005 -KYT H81C C5 single 1.089 0.010 0.989 0.005 -KYT H82C C5 single 1.089 0.010 0.989 0.005 -KYT H83C C5 single 1.089 0.010 0.989 0.005 -KYT H71C C6 single 1.089 0.010 0.989 0.005 -KYT H72C C6 single 1.089 0.010 0.989 0.005 -KYT H73C C6 single 1.089 0.010 0.989 0.005 -KYT C7 C8 double 1.510 0.020 1.510 0.020 -KYT H1 C7 single 1.082 0.013 0.975 0.010 -KYT C8 C9 single 1.500 0.020 1.500 0.020 -KYT H2 C8 single 1.089 0.010 0.989 0.005 -KYT C10 C9 single 1.500 0.020 1.500 0.020 -KYT C9 C12 double 1.500 0.020 1.500 0.020 -KYT H91C C10 single 1.089 0.010 0.989 0.005 -KYT H92C C10 single 1.089 0.010 0.989 0.005 -KYT H93C C10 single 1.089 0.010 0.989 0.005 -KYT C11 C12 single 1.510 0.020 1.510 0.020 -KYT H5 C11 single 1.082 0.013 0.975 0.010 -KYT H4 C12 single 1.089 0.010 0.989 0.005 -KYT N2 C13 single 1.475 0.020 1.475 0.020 -KYT HAI1 N2 single 1.036 0.016 0.914 0.007 -KYT HAI2 N2 single 1.036 0.016 0.914 0.007 -KYT C13 C14 single 1.524 0.020 1.524 0.020 -KYT HAH C13 single 1.089 0.010 0.989 0.005 -KYT C14 N3 single 1.455 0.020 1.455 0.020 -KYT HAG1 C14 single 1.089 0.010 0.989 0.005 -KYT HAG2 C14 single 1.089 0.010 0.989 0.005 -KYT N3 C15 single 1.330 0.020 1.330 0.020 -KYT O1 C15 double 1.220 0.020 1.220 0.020 -KYT C15 C16 single 1.510 0.020 1.510 0.020 -KYT C16 C17 single 1.524 0.020 1.524 0.020 -KYT H401 C16 single 1.089 0.010 0.989 0.005 -KYT H402 C16 single 1.089 0.010 0.989 0.005 -KYT C17 C18 single 1.524 0.020 1.524 0.020 -KYT H451 C17 single 1.089 0.010 0.989 0.005 -KYT H452 C17 single 1.089 0.010 0.989 0.005 -KYT C18 C19 single 1.524 0.020 1.524 0.020 -KYT H461 C18 single 1.089 0.010 0.989 0.005 -KYT H462 C18 single 1.089 0.010 0.989 0.005 -KYT C19 C20 single 1.524 0.020 1.524 0.020 -KYT H471 C19 single 1.089 0.010 0.989 0.005 -KYT H472 C19 single 1.089 0.010 0.989 0.005 -KYT C20 C21 single 1.524 0.020 1.524 0.020 -KYT C20 S1 single 1.765 0.020 1.765 0.020 -KYT H48 C20 single 1.089 0.010 0.989 0.005 -KYT C21 N4 single 1.450 0.020 1.450 0.020 -KYT C21 C23 single 1.524 0.020 1.524 0.020 -KYT H49 C21 single 1.089 0.010 0.989 0.005 -KYT N4 C24 single 1.330 0.020 1.330 0.020 -KYT H53 N4 single 1.016 0.010 0.899 0.007 -KYT S1 C22 single 1.762 0.020 1.762 0.020 -KYT C22 C23 single 1.524 0.020 1.524 0.020 -KYT H511 C22 single 1.089 0.010 0.989 0.005 -KYT H512 C22 single 1.089 0.010 0.989 0.005 -KYT C23 N5 single 1.450 0.020 1.450 0.020 -KYT H50 C23 single 1.089 0.010 0.989 0.005 -KYT N5 C24 single 1.330 0.020 1.330 0.020 -KYT H55 N5 single 1.016 0.010 0.899 0.007 -KYT C24 O2 double 1.220 0.020 1.220 0.020 -KYT RU1 N2 single 2.243 0.020 2.243 0.020 -KYT RU1 N1 single 2.223 0.020 2.223 0.020 -KYT RU1 C3 single 2.155 0.020 2.155 0.020 -KYT RU1 C8 single 2.159 0.020 2.159 0.020 -KYT C12 RU1 single 2.161 0.020 2.161 0.020 +KYT CL1 RU1 SINGLE n 2.4 0.02 2.4 0.02 +KYT N2 RU1 SINGLE n 2.1 0.03 2.1 0.03 +KYT N1 RU1 SINGLE n 2.1 0.03 2.1 0.03 +KYT C3 RU1 SINGLE n 2.21 0.02 2.21 0.02 +KYT C8 RU1 SINGLE n 2.2 0.02 2.2 0.02 +KYT C7 RU1 SINGLE n 2.21 0.03 2.21 0.03 +KYT C9 RU1 SINGLE n 2.19 0.02 2.19 0.02 +KYT C11 RU1 SINGLE n 2.19 0.02 2.19 0.02 +KYT C12 RU1 SINGLE n 2.19 0.02 2.19 0.02 +KYT N1 C1 SINGLE n 1.464 0.0100 1.464 0.0100 +KYT C1 C2 SINGLE n 1.532 0.0163 1.532 0.0163 +KYT C1 C13 SINGLE n 1.547 0.0194 1.547 0.0194 +KYT C2 N3 SINGLE n 1.469 0.0100 1.469 0.0100 +KYT C3 C4 SINGLE n 1.523 0.0118 1.523 0.0118 +KYT C3 C7 DOUBLE y 1.387 0.0120 1.387 0.0120 +KYT C3 C11 SINGLE y 1.387 0.0120 1.387 0.0120 +KYT C4 C5 SINGLE n 1.526 0.0144 1.526 0.0144 +KYT C4 C6 SINGLE n 1.526 0.0144 1.526 0.0144 +KYT C7 C8 SINGLE y 1.384 0.0132 1.384 0.0132 +KYT C8 C9 DOUBLE y 1.382 0.0140 1.382 0.0140 +KYT C9 C10 SINGLE n 1.505 0.0200 1.505 0.0200 +KYT C9 C12 SINGLE y 1.382 0.0140 1.382 0.0140 +KYT C11 C12 DOUBLE y 1.384 0.0132 1.384 0.0132 +KYT N2 C13 SINGLE n 1.464 0.0100 1.464 0.0100 +KYT C13 C14 SINGLE n 1.532 0.0163 1.532 0.0163 +KYT C14 N3 SINGLE n 1.469 0.0100 1.469 0.0100 +KYT N3 C15 SINGLE n 1.339 0.0100 1.339 0.0100 +KYT C15 O1 DOUBLE n 1.232 0.0162 1.232 0.0162 +KYT C15 C16 SINGLE n 1.508 0.0107 1.508 0.0107 +KYT C16 C17 SINGLE n 1.520 0.0200 1.520 0.0200 +KYT C17 C18 SINGLE n 1.521 0.0200 1.521 0.0200 +KYT C18 C19 SINGLE n 1.530 0.0100 1.530 0.0100 +KYT C19 C20 SINGLE n 1.519 0.0178 1.519 0.0178 +KYT C20 C21 SINGLE n 1.556 0.0200 1.556 0.0200 +KYT C20 S1 SINGLE n 1.818 0.0148 1.818 0.0148 +KYT C21 N4 SINGLE n 1.446 0.0100 1.446 0.0100 +KYT C21 C23 SINGLE n 1.547 0.0194 1.547 0.0194 +KYT N4 C24 SINGLE n 1.346 0.0100 1.346 0.0100 +KYT S1 C22 SINGLE n 1.787 0.0200 1.787 0.0200 +KYT C22 C23 SINGLE n 1.529 0.0100 1.529 0.0100 +KYT C23 N5 SINGLE n 1.447 0.0100 1.447 0.0100 +KYT N5 C24 SINGLE n 1.346 0.0100 1.346 0.0100 +KYT C24 O2 DOUBLE n 1.240 0.0100 1.240 0.0100 +KYT N1 HAF1 SINGLE n 1.018 0.0520 0.886 0.0200 +KYT N1 HAF2 SINGLE n 1.018 0.0520 0.886 0.0200 +KYT C1 HAE SINGLE n 1.092 0.0100 0.991 0.0200 +KYT C2 HAD1 SINGLE n 1.092 0.0100 0.996 0.0100 +KYT C2 HAD2 SINGLE n 1.092 0.0100 0.996 0.0100 +KYT C4 H10 SINGLE n 1.092 0.0100 0.993 0.0145 +KYT C5 H81C SINGLE n 1.092 0.0100 0.972 0.0148 +KYT C5 H82C SINGLE n 1.092 0.0100 0.972 0.0148 +KYT C5 H83C SINGLE n 1.092 0.0100 0.972 0.0148 +KYT C6 H71C SINGLE n 1.092 0.0100 0.972 0.0148 +KYT C6 H72C SINGLE n 1.092 0.0100 0.972 0.0148 +KYT C6 H73C SINGLE n 1.092 0.0100 0.972 0.0148 +KYT C7 H1 SINGLE n 1.085 0.0150 0.944 0.0143 +KYT C8 H2 SINGLE n 1.085 0.0150 0.944 0.0143 +KYT C10 H91C SINGLE n 1.092 0.0100 0.972 0.0144 +KYT C10 H92C SINGLE n 1.092 0.0100 0.972 0.0144 +KYT C10 H93C SINGLE n 1.092 0.0100 0.972 0.0144 +KYT C11 H5 SINGLE n 1.085 0.0150 0.944 0.0143 +KYT C12 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +KYT N2 HAI1 SINGLE n 1.018 0.0520 0.886 0.0200 +KYT N2 HAI2 SINGLE n 1.018 0.0520 0.886 0.0200 +KYT C13 HAH SINGLE n 1.092 0.0100 0.991 0.0200 +KYT C14 HAG1 SINGLE n 1.092 0.0100 0.996 0.0100 +KYT C14 HAG2 SINGLE n 1.092 0.0100 0.996 0.0100 +KYT C16 H401 SINGLE n 1.092 0.0100 0.978 0.0200 +KYT C16 H402 SINGLE n 1.092 0.0100 0.978 0.0200 +KYT C17 H451 SINGLE n 1.092 0.0100 0.982 0.0161 +KYT C17 H452 SINGLE n 1.092 0.0100 0.982 0.0161 +KYT C18 H461 SINGLE n 1.092 0.0100 0.982 0.0163 +KYT C18 H462 SINGLE n 1.092 0.0100 0.982 0.0163 +KYT C19 H471 SINGLE n 1.092 0.0100 0.980 0.0163 +KYT C19 H472 SINGLE n 1.092 0.0100 0.980 0.0163 +KYT C20 H48 SINGLE n 1.092 0.0100 1.000 0.0100 +KYT C21 H49 SINGLE n 1.092 0.0100 0.987 0.0184 +KYT N4 H53 SINGLE n 1.013 0.0120 0.863 0.0172 +KYT C22 H511 SINGLE n 1.092 0.0100 0.990 0.0100 +KYT C22 H512 SINGLE n 1.092 0.0100 0.990 0.0100 +KYT C23 H50 SINGLE n 1.092 0.0100 0.987 0.0184 +KYT N5 H55 SINGLE n 1.013 0.0120 0.863 0.0172 loop_ _chem_comp_angle.comp_id @@ -276,172 +358,184 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -KYT O2 C24 N4 123.000 3.000 -KYT O2 C24 N5 123.000 3.000 -KYT N4 C24 N5 120.000 3.000 -KYT C24 N4 H53 120.000 3.000 -KYT C24 N4 C21 121.500 3.000 -KYT H53 N4 C21 118.500 3.000 -KYT C24 N5 H55 120.000 3.000 -KYT C24 N5 C23 121.500 3.000 -KYT H55 N5 C23 118.500 3.000 -KYT N5 C23 H50 108.550 3.000 -KYT N5 C23 C21 110.000 3.000 -KYT N5 C23 C22 110.000 3.000 -KYT H50 C23 C21 108.340 3.000 -KYT H50 C23 C22 108.340 3.000 -KYT C21 C23 C22 111.000 3.000 -KYT C23 C21 H49 108.340 3.000 -KYT C23 C21 C20 111.000 3.000 -KYT C23 C21 N4 110.000 3.000 -KYT C20 C21 N4 110.000 3.000 -KYT H49 C21 C20 108.340 3.000 -KYT H49 C21 N4 108.550 3.000 -KYT C23 C22 H511 109.470 3.000 -KYT C23 C22 H512 109.470 3.000 -KYT C23 C22 S1 109.500 3.000 -KYT H511 C22 H512 107.900 3.000 -KYT H511 C22 S1 109.500 3.000 -KYT H512 C22 S1 109.500 3.000 -KYT C22 S1 C20 96.762 3.000 -KYT S1 C20 H48 109.500 3.000 -KYT S1 C20 C19 109.500 3.000 -KYT S1 C20 C21 109.500 3.000 -KYT H48 C20 C19 108.340 3.000 -KYT H48 C20 C21 108.340 3.000 -KYT C19 C20 C21 111.000 3.000 -KYT C20 C19 H471 109.470 3.000 -KYT C20 C19 H472 109.470 3.000 -KYT C20 C19 C18 111.000 3.000 -KYT H471 C19 H472 107.900 3.000 -KYT H471 C19 C18 109.470 3.000 -KYT H472 C19 C18 109.470 3.000 -KYT C19 C18 H461 109.470 3.000 -KYT C19 C18 H462 109.470 3.000 -KYT C19 C18 C17 111.000 3.000 -KYT H461 C18 H462 107.900 3.000 -KYT H461 C18 C17 109.470 3.000 -KYT H462 C18 C17 109.470 3.000 -KYT C18 C17 H451 109.470 3.000 -KYT C18 C17 H452 109.470 3.000 -KYT C18 C17 C16 111.000 3.000 -KYT H451 C17 H452 107.900 3.000 -KYT H451 C17 C16 109.470 3.000 -KYT H452 C17 C16 109.470 3.000 -KYT C17 C16 H401 109.470 3.000 -KYT C17 C16 H402 109.470 3.000 -KYT C17 C16 C15 109.470 3.000 -KYT H401 C16 H402 107.900 3.000 -KYT H401 C16 C15 109.470 3.000 -KYT H402 C16 C15 109.470 3.000 -KYT C16 C15 O1 120.500 3.000 -KYT C16 C15 N3 116.500 3.000 -KYT O1 C15 N3 123.000 3.000 -KYT C15 N3 C2 127.000 3.000 -KYT C15 N3 C14 127.000 3.000 -KYT C2 N3 C14 120.000 3.000 -KYT N3 C2 HAD2 109.470 3.000 -KYT N3 C2 HAD1 109.470 3.000 -KYT N3 C2 C1 105.000 3.000 -KYT HAD2 C2 HAD1 107.900 3.000 -KYT HAD2 C2 C1 109.470 3.000 -KYT HAD1 C2 C1 109.470 3.000 -KYT N3 C14 HAG1 109.470 3.000 -KYT N3 C14 HAG2 109.470 3.000 -KYT N3 C14 C13 105.000 3.000 -KYT HAG1 C14 HAG2 107.900 3.000 -KYT HAG1 C14 C13 109.470 3.000 -KYT HAG2 C14 C13 109.470 3.000 -KYT C14 C13 HAH 108.340 3.000 -KYT C14 C13 C1 111.000 3.000 -KYT C14 C13 N2 109.500 3.000 -KYT HAH C13 C1 108.340 3.000 -KYT HAH C13 N2 109.500 3.000 -KYT C1 C13 N2 109.500 3.000 -KYT C13 C1 HAE 108.340 3.000 -KYT C13 C1 N1 109.500 3.000 -KYT C13 C1 C2 111.000 3.000 -KYT HAE C1 N1 109.500 3.000 -KYT HAE C1 C2 108.340 3.000 -KYT N1 C1 C2 109.500 3.000 -KYT C1 N1 HAF2 109.500 3.000 -KYT C1 N1 HAF1 109.500 3.000 -KYT C1 N1 RU1 109.500 3.000 -KYT HAF2 N1 HAF1 109.500 3.000 -KYT HAF2 N1 RU1 109.500 3.000 -KYT HAF1 N1 RU1 109.500 3.000 -KYT C13 N2 HAI1 109.500 3.000 -KYT C13 N2 HAI2 109.500 3.000 -KYT C13 N2 RU1 109.500 3.000 -KYT HAI1 N2 HAI2 109.500 3.000 -KYT HAI1 N2 RU1 109.500 3.000 -KYT HAI2 N2 RU1 109.500 3.000 -KYT N2 RU1 CL1 60.000 3.000 -KYT N2 RU1 C12 120.000 3.000 -KYT N2 RU1 N1 90.000 3.000 -KYT N2 RU1 C3 90.000 3.000 -KYT N2 RU1 C8 180.000 3.000 -KYT CL1 RU1 C12 180.000 3.000 -KYT N1 RU1 C3 180.000 3.000 -KYT N1 RU1 C8 90.000 3.000 -KYT C3 RU1 C8 90.000 3.000 -KYT CL1 RU1 N1 90.000 3.000 -KYT C12 RU1 N1 90.000 3.000 -KYT CL1 RU1 C3 90.000 3.000 -KYT C12 RU1 C3 90.000 3.000 -KYT CL1 RU1 C8 120.000 3.000 -KYT C12 RU1 C8 60.000 3.000 -KYT RU1 C12 H4 109.500 3.000 -KYT RU1 C12 C9 109.500 3.000 -KYT RU1 C12 C11 109.500 3.000 -KYT H4 C12 C9 108.810 3.000 -KYT H4 C12 C11 108.810 3.000 -KYT C9 C12 C11 109.470 3.000 -KYT C12 C9 C10 120.000 3.000 -KYT C12 C9 C8 120.000 3.000 -KYT C10 C9 C8 120.000 3.000 -KYT C9 C10 H93C 109.470 3.000 -KYT C9 C10 H92C 109.470 3.000 -KYT C9 C10 H91C 109.470 3.000 -KYT H93C C10 H92C 109.470 3.000 -KYT H93C C10 H91C 109.470 3.000 -KYT H92C C10 H91C 109.470 3.000 -KYT C9 C8 H2 108.810 3.000 -KYT C9 C8 C7 109.470 3.000 -KYT C9 C8 RU1 109.500 3.000 -KYT H2 C8 C7 108.810 3.000 -KYT H2 C8 RU1 109.500 3.000 -KYT C7 C8 RU1 109.500 3.000 -KYT C8 C7 H1 120.000 3.000 -KYT C8 C7 C3 120.500 3.000 -KYT H1 C7 C3 120.000 3.000 -KYT C12 C11 H5 120.000 3.000 -KYT C12 C11 C3 120.500 3.000 -KYT H5 C11 C3 120.000 3.000 -KYT C11 C3 C4 109.470 3.000 -KYT C11 C3 RU1 109.500 3.000 -KYT C11 C3 C7 109.500 3.000 -KYT RU1 C3 C7 109.500 3.000 -KYT C4 C3 RU1 109.500 3.000 -KYT C4 C3 C7 109.470 3.000 -KYT C3 C4 H10 108.340 3.000 -KYT C3 C4 C6 111.000 3.000 -KYT C3 C4 C5 111.000 3.000 -KYT H10 C4 C6 108.340 3.000 -KYT H10 C4 C5 108.340 3.000 -KYT C6 C4 C5 111.000 3.000 -KYT C4 C6 H73C 109.470 3.000 -KYT C4 C6 H72C 109.470 3.000 -KYT C4 C6 H71C 109.470 3.000 -KYT H73C C6 H72C 109.470 3.000 -KYT H73C C6 H71C 109.470 3.000 -KYT H72C C6 H71C 109.470 3.000 -KYT C4 C5 H83C 109.470 3.000 -KYT C4 C5 H82C 109.470 3.000 -KYT C4 C5 H81C 109.470 3.000 -KYT H83C C5 H82C 109.470 3.000 -KYT H83C C5 H81C 109.470 3.000 -KYT H82C C5 H81C 109.470 3.000 +KYT RU1 N2 C13 109.47 5.0 +KYT RU1 N2 HAI1 109.47 5.0 +KYT RU1 N2 HAI2 109.47 5.0 +KYT RU1 N1 C1 109.47 5.0 +KYT RU1 N1 HAF1 109.47 5.0 +KYT RU1 N1 HAF2 109.47 5.0 +KYT C1 N1 HAF1 109.095 3.00 +KYT C1 N1 HAF2 109.095 3.00 +KYT HAF1 N1 HAF2 110.064 3.00 +KYT N1 C1 C2 113.448 3.00 +KYT N1 C1 C13 113.183 2.82 +KYT N1 C1 HAE 110.424 3.00 +KYT C2 C1 C13 102.800 2.33 +KYT C2 C1 HAE 108.725 1.81 +KYT C13 C1 HAE 108.819 1.50 +KYT C1 C2 N3 103.412 2.05 +KYT C1 C2 HAD1 111.452 2.02 +KYT C1 C2 HAD2 111.452 2.02 +KYT N3 C2 HAD1 111.011 1.50 +KYT N3 C2 HAD2 111.011 1.50 +KYT HAD1 C2 HAD2 109.265 1.50 +KYT C4 C3 C7 121.065 1.83 +KYT C4 C3 C11 121.065 1.83 +KYT C7 C3 C11 117.870 1.50 +KYT C3 C4 C5 111.981 3.00 +KYT C3 C4 C6 111.981 3.00 +KYT C3 C4 H10 106.823 3.00 +KYT C5 C4 C6 110.205 1.68 +KYT C5 C4 H10 107.636 1.50 +KYT C6 C4 H10 107.636 1.50 +KYT C4 C5 H81C 109.530 1.50 +KYT C4 C5 H82C 109.530 1.50 +KYT C4 C5 H83C 109.530 1.50 +KYT H81C C5 H82C 109.394 1.50 +KYT H81C C5 H83C 109.394 1.50 +KYT H82C C5 H83C 109.394 1.50 +KYT C4 C6 H71C 109.530 1.50 +KYT C4 C6 H72C 109.530 1.50 +KYT C4 C6 H73C 109.530 1.50 +KYT H71C C6 H72C 109.394 1.50 +KYT H71C C6 H73C 109.394 1.50 +KYT H72C C6 H73C 109.394 1.50 +KYT C3 C7 C8 120.951 1.50 +KYT C3 C7 H1 119.452 1.50 +KYT C8 C7 H1 119.591 1.50 +KYT C7 C8 C9 121.194 1.50 +KYT C7 C8 H2 119.528 1.50 +KYT C9 C8 H2 119.278 1.50 +KYT C8 C9 C10 121.074 1.75 +KYT C8 C9 C12 117.851 1.50 +KYT C10 C9 C12 121.074 1.75 +KYT C9 C10 H91C 109.565 1.50 +KYT C9 C10 H92C 109.565 1.50 +KYT C9 C10 H93C 109.565 1.50 +KYT H91C C10 H92C 109.334 1.91 +KYT H91C C10 H93C 109.334 1.91 +KYT H92C C10 H93C 109.334 1.91 +KYT C3 C11 C12 120.951 1.50 +KYT C3 C11 H5 119.452 1.50 +KYT C12 C11 H5 119.591 1.50 +KYT C9 C12 C11 121.194 1.50 +KYT C9 C12 H4 119.278 1.50 +KYT C11 C12 H4 119.528 1.50 +KYT C13 N2 HAI1 109.095 3.00 +KYT C13 N2 HAI2 109.095 3.00 +KYT HAI1 N2 HAI2 110.064 3.00 +KYT C1 C13 N2 113.183 2.82 +KYT C1 C13 C14 102.800 2.33 +KYT C1 C13 HAH 108.819 1.50 +KYT N2 C13 C14 113.448 3.00 +KYT N2 C13 HAH 110.424 3.00 +KYT C14 C13 HAH 108.725 1.81 +KYT C13 C14 N3 103.412 2.05 +KYT C13 C14 HAG1 111.452 2.02 +KYT C13 C14 HAG2 111.452 2.02 +KYT N3 C14 HAG1 111.011 1.50 +KYT N3 C14 HAG2 111.011 1.50 +KYT HAG1 C14 HAG2 109.265 1.50 +KYT C2 N3 C14 110.102 1.50 +KYT C2 N3 C15 124.949 3.00 +KYT C14 N3 C15 124.949 3.00 +KYT N3 C15 O1 120.506 2.36 +KYT N3 C15 C16 118.142 2.12 +KYT O1 C15 C16 121.352 2.66 +KYT C15 C16 C17 113.130 2.65 +KYT C15 C16 H401 109.170 1.50 +KYT C15 C16 H402 109.170 1.50 +KYT C17 C16 H401 109.152 1.50 +KYT C17 C16 H402 109.152 1.50 +KYT H401 C16 H402 107.369 2.13 +KYT C16 C17 C18 114.758 3.00 +KYT C16 C17 H451 108.874 1.50 +KYT C16 C17 H452 108.874 1.50 +KYT C18 C17 H451 108.606 1.80 +KYT C18 C17 H452 108.606 1.80 +KYT H451 C17 H452 107.566 1.82 +KYT C17 C18 C19 112.579 3.00 +KYT C17 C18 H461 108.661 1.50 +KYT C17 C18 H462 108.661 1.50 +KYT C19 C18 H461 109.093 1.50 +KYT C19 C18 H462 109.093 1.50 +KYT H461 C18 H462 107.572 1.94 +KYT C18 C19 C20 114.367 3.00 +KYT C18 C19 H471 108.645 1.50 +KYT C18 C19 H472 108.645 1.50 +KYT C20 C19 H471 108.636 1.50 +KYT C20 C19 H472 108.636 1.50 +KYT H471 C19 H472 107.591 1.50 +KYT C19 C20 C21 115.638 3.00 +KYT C19 C20 S1 112.468 3.00 +KYT C19 C20 H48 107.958 1.50 +KYT C21 C20 S1 104.439 3.00 +KYT C21 C20 H48 108.008 1.50 +KYT S1 C20 H48 107.905 1.50 +KYT C20 C21 N4 114.000 3.00 +KYT C20 C21 C23 108.461 1.50 +KYT C20 C21 H49 110.742 1.50 +KYT N4 C21 C23 102.833 1.50 +KYT N4 C21 H49 110.185 1.50 +KYT C23 C21 H49 110.728 1.50 +KYT C21 N4 C24 113.758 1.58 +KYT C21 N4 H53 124.258 3.00 +KYT C24 N4 H53 121.984 3.00 +KYT C20 S1 C22 89.912 3.00 +KYT S1 C22 C23 106.405 3.00 +KYT S1 C22 H511 110.460 1.50 +KYT S1 C22 H512 110.460 1.50 +KYT C23 C22 H511 110.391 1.50 +KYT C23 C22 H512 110.391 1.50 +KYT H511 C22 H512 108.555 1.50 +KYT C21 C23 C22 108.476 3.00 +KYT C21 C23 N5 102.833 1.50 +KYT C21 C23 H50 110.728 1.50 +KYT C22 C23 N5 114.000 3.00 +KYT C22 C23 H50 110.608 1.50 +KYT N5 C23 H50 110.185 1.50 +KYT C23 N5 C24 113.758 1.58 +KYT C23 N5 H55 124.258 3.00 +KYT C24 N5 H55 121.984 3.00 +KYT N4 C24 N5 108.208 1.50 +KYT N4 C24 O2 125.896 1.55 +KYT N5 C24 O2 125.896 1.55 +KYT CL1 RU1 N2 85.59 3.0 +KYT CL1 RU1 N1 85.6 3.0 +KYT CL1 RU1 C3 98.4 9.64 +KYT CL1 RU1 C8 111.53 13.89 +KYT CL1 RU1 C7 91.99 4.64 +KYT CL1 RU1 C9 145.67 16.2 +KYT CL1 RU1 C11 127.04 16.25 +KYT CL1 RU1 C12 156.5 9.75 +KYT N2 RU1 N1 78.7 3.86 +KYT N2 RU1 C3 115.57 13.8 +KYT N2 RU1 C8 158.11 11.05 +KYT N2 RU1 C7 149.24 16.01 +KYT N2 RU1 C9 127.52 16.02 +KYT N2 RU1 C11 95.61 5.35 +KYT N2 RU1 C12 100.23 8.94 +KYT N1 RU1 C3 159.21 9.34 +KYT N1 RU1 C8 102.4 9.86 +KYT N1 RU1 C7 130.9 16.18 +KYT N1 RU1 C9 94.7 4.16 +KYT N1 RU1 C11 146.21 16.52 +KYT N1 RU1 C12 112.49 13.26 +KYT C3 RU1 C8 67.29 3.0 +KYT C3 RU1 C7 37.35 3.0 +KYT C3 RU1 C9 79.92 3.0 +KYT C3 RU1 C11 37.31 3.0 +KYT C3 RU1 C12 67.77 3.0 +KYT C8 RU1 C7 37.27 3.0 +KYT C8 RU1 C9 37.58 3.0 +KYT C8 RU1 C11 79.69 3.0 +KYT C8 RU1 C12 67.78 3.0 +KYT C7 RU1 C9 67.63 3.0 +KYT C7 RU1 C11 67.38 3.0 +KYT C7 RU1 C12 80.14 3.0 +KYT C9 RU1 C11 67.68 3.0 +KYT C9 RU1 C12 37.61 3.0 +KYT C11 RU1 C12 37.68 3.0 loop_ _chem_comp_tor.comp_id @@ -453,43 +547,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -KYT CONST_1 O2 C24 N4 C21 180.000 0.000 0 -KYT CONST_2 O2 C24 N5 C23 180.000 0.000 0 -KYT var_1 C24 N5 C23 C22 -120.000 20.000 3 -KYT var_2 N5 C23 C21 C20 -120.000 20.000 3 -KYT var_3 C23 C21 N4 C24 0.000 20.000 3 -KYT var_4 N5 C23 C22 S1 90.000 20.000 3 -KYT var_5 C23 C22 S1 C20 30.000 20.000 1 -KYT var_6 C22 S1 C20 C19 -150.000 20.000 1 -KYT var_7 S1 C20 C21 C23 30.000 20.000 3 -KYT var_8 S1 C20 C19 C18 -73.711 20.000 3 -KYT var_9 C20 C19 C18 C17 179.721 20.000 3 -KYT var_10 C19 C18 C17 C16 -174.165 20.000 3 -KYT var_11 C18 C17 C16 C15 -178.898 20.000 3 -KYT var_12 C17 C16 C15 N3 -161.313 20.000 3 -KYT CONST_3 C16 C15 N3 C14 180.000 0.000 0 -KYT var_13 C15 N3 C2 C1 180.000 20.000 1 -KYT var_14 C15 N3 C14 C13 180.000 20.000 1 -KYT var_15 N3 C14 C13 N2 -150.000 20.000 3 -KYT var_16 C14 C13 C1 N1 150.000 20.000 3 -KYT var_17 C13 C1 C2 N3 -30.000 20.000 3 -KYT var_18 C13 C1 N1 RU1 60.000 20.000 1 -KYT var_19 C14 C13 N2 RU1 150.000 20.000 1 -KYT var_20 C13 N2 RU1 N1 0.000 20.000 1 -KYT var_21 C1 N1 RU1 N2 0.000 20.000 1 -KYT var_22 C7 C3 RU1 C12 0.000 20.000 1 -KYT var_23 C9 C8 RU1 C3 0.000 20.000 1 -KYT var_24 C9 C12 RU1 C3 0.000 20.000 1 -KYT var_25 RU1 C12 C9 C8 52.704 20.000 3 -KYT var_26 C12 C9 C10 H91C -71.454 20.000 1 -KYT var_27 C12 C9 C8 C7 3.291 20.000 3 -KYT var_28 C9 C8 C7 C3 -4.120 20.000 1 -KYT var_29 RU1 C12 C11 C3 -53.757 20.000 1 -KYT var_30 C12 C11 C3 C4 -179.411 20.000 1 -KYT var_31 C11 C3 C7 C8 3.919 20.000 1 -KYT var_32 C11 C3 C4 C5 -53.772 20.000 1 -KYT var_33 C3 C4 C6 H71C 175.740 20.000 3 -KYT var_34 C3 C4 C5 H81C -171.220 20.000 3 +KYT sp2_sp3_1 C8 C9 C10 H91C 150.000 20.0 6 +KYT const_0 C11 C12 C9 C10 180.000 0.0 1 +KYT const_1 C3 C11 C12 C9 0.000 0.0 1 +KYT sp3_sp3_1 C1 C13 N2 HAI1 180.000 10.0 3 +KYT sp3_sp3_2 N2 C13 C14 N3 180.000 10.0 3 +KYT sp2_sp3_2 C15 N3 C14 C13 180.000 20.0 6 +KYT sp2_sp2_1 O1 C15 N3 C2 0.000 5.0 2 +KYT sp2_sp3_3 O1 C15 C16 C17 -60.000 20.0 6 +KYT sp3_sp3_3 C2 C1 N1 HAF1 180.000 10.0 3 +KYT sp3_sp3_4 C15 C16 C17 C18 180.000 10.0 3 +KYT sp3_sp3_5 C16 C17 C18 C19 180.000 10.0 3 +KYT sp3_sp3_6 C17 C18 C19 C20 180.000 10.0 3 +KYT sp3_sp3_7 C18 C19 C20 C21 180.000 10.0 3 +KYT sp3_sp3_8 C19 C20 C21 N4 60.000 10.0 3 +KYT sp3_sp3_9 C19 C20 S1 C22 60.000 10.0 3 +KYT sp2_sp3_4 C24 N4 C21 C20 120.000 20.0 6 +KYT sp3_sp3_10 C20 C21 C23 C22 -60.000 10.0 3 +KYT sp2_sp2_2 O2 C24 N4 C21 180.000 5.0 1 +KYT sp3_sp3_11 C23 C22 S1 C20 -60.000 10.0 3 +KYT sp3_sp3_12 S1 C22 C23 C21 60.000 10.0 3 +KYT sp2_sp3_5 C24 N5 C23 C21 0.000 20.0 6 +KYT sp3_sp3_13 N1 C1 C13 N2 180.000 10.0 3 +KYT sp3_sp3_14 N1 C1 C2 N3 -60.000 10.0 3 +KYT sp2_sp2_3 O2 C24 N5 C23 180.000 5.0 1 +KYT sp2_sp3_6 C15 N3 C2 C1 180.000 20.0 6 +KYT const_2 C12 C11 C3 C4 180.000 0.0 1 +KYT sp2_sp3_7 C7 C3 C4 C5 -90.000 20.0 6 +KYT const_3 C4 C3 C7 C8 180.000 0.0 1 +KYT sp3_sp3_15 C6 C4 C5 H81C 60.000 10.0 3 +KYT sp3_sp3_16 C5 C4 C6 H71C 180.000 10.0 3 +KYT const_4 C3 C7 C8 C9 0.000 0.0 1 +KYT const_5 C7 C8 C9 C10 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -499,58 +588,85 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -KYT chir_01 C1 N1 C2 C13 positiv . . . . . -KYT chir_02 C3 RU1 C4 C7 positiv . . . . . -KYT chir_03 C4 C3 C5 C6 negativ . . . . . -KYT chir_04 C8 RU1 C7 C9 negativ . . . . . -KYT chir_05 C12 RU1 C9 C11 negativ . . . . . -KYT chir_06 C13 C1 N2 C14 positiv . . . . . -KYT chir_07 C20 C19 C21 S1 negativ . . . . . -KYT chir_08 C21 C20 N4 C23 negativ . . . . . -KYT chir_09 C23 C21 C22 N5 positiv . . . . . -KYT chir_10 RU1 N1 C3 C12 cross6 C8 . CL1 N2 . +KYT chir_1 C1 N1 C13 C2 negative +KYT chir_2 C4 C3 C5 C6 both +KYT chir_3 C13 N2 C1 C14 negative +KYT chir_4 C20 S1 C21 C19 positive +KYT chir_5 C21 N4 C20 C23 positive +KYT chir_6 C23 N5 C22 C21 negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -KYT plan-1 C7 0.020 -KYT plan-1 C3 0.020 -KYT plan-1 C8 0.020 -KYT plan-1 H1 0.020 -KYT plan-2 C9 0.020 -KYT plan-2 C8 0.020 -KYT plan-2 C10 0.020 -KYT plan-2 C12 0.020 -KYT plan-3 C11 0.020 -KYT plan-3 C3 0.020 -KYT plan-3 C12 0.020 -KYT plan-3 H5 0.020 -KYT plan-4 N3 0.020 -KYT plan-4 C2 0.020 -KYT plan-4 C14 0.020 -KYT plan-4 C15 0.020 -KYT plan-5 C15 0.020 -KYT plan-5 N3 0.020 -KYT plan-5 O1 0.020 -KYT plan-5 C16 0.020 -KYT plan-6 N4 0.020 -KYT plan-6 C21 0.020 +KYT plan-1 C10 0.020 +KYT plan-1 C11 0.020 +KYT plan-1 C12 0.020 +KYT plan-1 C3 0.020 +KYT plan-1 C4 0.020 +KYT plan-1 C7 0.020 +KYT plan-1 C8 0.020 +KYT plan-1 C9 0.020 +KYT plan-1 H1 0.020 +KYT plan-1 H2 0.020 +KYT plan-1 H4 0.020 +KYT plan-1 H5 0.020 +KYT plan-2 C14 0.020 +KYT plan-2 C15 0.020 +KYT plan-2 C2 0.020 +KYT plan-2 N3 0.020 +KYT plan-3 C15 0.020 +KYT plan-3 C16 0.020 +KYT plan-3 N3 0.020 +KYT plan-3 O1 0.020 +KYT plan-4 C21 0.020 +KYT plan-4 C24 0.020 +KYT plan-4 H53 0.020 +KYT plan-4 N4 0.020 +KYT plan-5 C23 0.020 +KYT plan-5 C24 0.020 +KYT plan-5 H55 0.020 +KYT plan-5 N5 0.020 KYT plan-6 C24 0.020 -KYT plan-6 H53 0.020 -KYT plan-7 N5 0.020 -KYT plan-7 C23 0.020 -KYT plan-7 C24 0.020 -KYT plan-7 H55 0.020 -KYT plan-8 C24 0.020 -KYT plan-8 N4 0.020 -KYT plan-8 N5 0.020 -KYT plan-8 O2 0.020 -KYT plan-8 H53 0.020 -KYT plan-8 H55 0.020 +KYT plan-6 N4 0.020 +KYT plan-6 N5 0.020 +KYT plan-6 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KYT ring-1 C3 YES +KYT ring-1 C7 YES +KYT ring-1 C8 YES +KYT ring-1 C9 YES +KYT ring-1 C11 YES +KYT ring-1 C12 YES +KYT ring-2 C1 NO +KYT ring-2 C2 NO +KYT ring-2 C13 NO +KYT ring-2 C14 NO +KYT ring-2 N3 NO +KYT ring-3 C20 NO +KYT ring-3 C21 NO +KYT ring-3 S1 NO +KYT ring-3 C22 NO +KYT ring-3 C23 NO +KYT ring-4 C21 NO +KYT ring-4 N4 NO +KYT ring-4 C23 NO +KYT ring-4 N5 NO +KYT ring-4 C24 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KYT acedrg 312 'dictionary generator' +KYT 'acedrg_database' 12 'data source' +KYT rdkit 2019.09.1 'Chemoinformatics tool' +KYT servalcat 0.4.93 'optimization tool' +KYT metalCoord 0.1.68 'metal coordination analysis' diff --git a/l/L2D.cif b/l/L2D.cif new file mode 100644 index 000000000..e850438e6 --- /dev/null +++ b/l/L2D.cif @@ -0,0 +1,485 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +L2D L2D . NON-POLYMER 56 30 . + +data_comp_L2D +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +L2D FE FE FE FE 2.00 -1.303 -3.883 -34.436 +L2D CAK CAK C CR16 0 -1.463 -6.991 -31.597 +L2D CAG CAG C CR16 0 -0.582 -7.985 -31.979 +L2D CAE CAE C CR16 0 0.100 -7.856 -33.165 +L2D CAI CAI C CR16 0 -0.123 -6.739 -33.931 +L2D NAU NAU N NRD6 1 -0.969 -5.758 -33.579 +L2D CAY CAY C CR6 0 -1.637 -5.892 -32.423 +L2D CAS CAS C CH2 0 -2.584 -4.775 -32.067 +L2D N N N N30 1 -3.094 -4.021 -33.267 +L2D CA CA C CH2 0 -3.953 -4.875 -34.159 +L2D C C C C 0 -3.241 -5.355 -35.408 +L2D OXT OXT O OC -1 -2.381 -4.591 -35.884 +L2D O O O O 0 -3.562 -6.471 -35.869 +L2D CBA CBA C CH1 0 -3.506 -2.527 -33.018 +L2D CAO CAO C CH2 0 -4.930 -2.318 -32.463 +L2D CAM CAM C CH2 0 -5.303 -0.845 -32.275 +L2D CAN CAN C CH2 0 -5.114 -0.059 -33.565 +L2D CAP CAP C CH2 0 -3.677 -0.176 -34.080 +L2D CBB CBB C CH1 0 -3.204 -1.634 -34.261 +L2D NBD NBD N N30 1 -1.721 -1.803 -34.747 +L2D CAR CAR C CH2 0 -0.616 -1.166 -33.950 +L2D CAX CAX C C 0 0.357 -2.165 -33.355 +L2D OAD OAD O OC -1 -0.115 -3.270 -33.030 +L2D OAB OAB O O 0 1.549 -1.815 -33.232 +L2D CAT CAT C CH2 0 -1.496 -1.696 -36.233 +L2D CAZ CAZ C CR6 0 -0.293 -2.467 -36.711 +L2D CAL CAL C CR16 0 0.386 -2.115 -37.867 +L2D CAH CAH C CR16 0 1.484 -2.860 -38.253 +L2D CAF CAF C CR16 0 1.873 -3.929 -37.483 +L2D CAJ CAJ C CR16 0 1.152 -4.218 -36.350 +L2D NAV NAV N NRD6 1 0.079 -3.513 -35.958 +L2D H1 H1 H H 0 -1.936 -7.059 -30.798 +L2D H2 H2 H H 0 -0.450 -8.742 -31.432 +L2D H3 H3 H H 0 0.707 -8.520 -33.448 +L2D H4 H4 H H 0 0.343 -6.652 -34.744 +L2D H5 H5 H H 0 -3.356 -5.147 -31.564 +L2D H6 H6 H H 0 -2.113 -4.150 -31.457 +L2D H7 H7 H H 0 -4.289 -5.648 -33.666 +L2D H8 H8 H H 0 -4.725 -4.366 -34.475 +L2D H9 H9 H H 0 -2.895 -2.195 -32.298 +L2D H10 H10 H H 0 -5.003 -2.777 -31.595 +L2D H11 H11 H H 0 -5.585 -2.730 -33.070 +L2D H12 H12 H H 0 -6.242 -0.782 -31.992 +L2D H13 H13 H H 0 -4.747 -0.453 -31.565 +L2D H14 H14 H H 0 -5.736 -0.394 -34.249 +L2D H15 H15 H H 0 -5.324 0.886 -33.402 +L2D H16 H16 H H 0 -3.610 0.288 -34.945 +L2D H17 H17 H H 0 -3.081 0.288 -33.449 +L2D H18 H18 H H 0 -3.773 -2.002 -34.997 +L2D H19 H19 H H 0 -0.984 -0.673 -33.193 +L2D H20 H20 H H 0 -0.121 -0.531 -34.505 +L2D H21 H21 H H 0 -2.294 -2.033 -36.716 +L2D H22 H22 H H 0 -1.390 -0.738 -36.477 +L2D H23 H23 H H 0 0.105 -1.387 -38.374 +L2D H24 H24 H H 0 1.960 -2.637 -39.037 +L2D H25 H25 H H 0 2.619 -4.453 -37.725 +L2D H26 H26 H H 0 1.420 -4.949 -35.822 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +L2D CAK C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +L2D CAG C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +L2D CAE C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +L2D CAI C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +L2D NAU N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +L2D CAY C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|C<3>,2|H<1>} +L2D CAS C(C[6a]C[6a]N[6a])(NC[6]C)(H)2 +L2D N N(C[6]C[6]2H)(CC[6a]HH)(CCHH) +L2D CA C(NC[6]C)(COO)(H)2 +L2D C C(CHHN)(O)2 +L2D OXT O(CCO) +L2D O O(CCO) +L2D CBA C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCC)(H){1|C<4>,4|H<1>} +L2D CAO C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,1|N<3>,3|H<1>} +L2D CAM C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<3>,3|H<1>} +L2D CAN C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<3>,3|H<1>} +L2D CAP C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,1|N<3>,3|H<1>} +L2D CBB C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCC)(H){1|C<4>,4|H<1>} +L2D NBD N(C[6]C[6]2H)(CC[6a]HH)(CCHH) +L2D CAR C(NC[6]C)(COO)(H)2 +L2D CAX C(CHHN)(O)2 +L2D OAD O(CCO) +L2D OAB O(CCO) +L2D CAT C(C[6a]C[6a]N[6a])(NC[6]C)(H)2 +L2D CAZ C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|C<3>,2|H<1>} +L2D CAL C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +L2D CAH C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +L2D CAF C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +L2D CAJ C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +L2D NAV N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +L2D H1 H(C[6a]C[6a]2) +L2D H2 H(C[6a]C[6a]2) +L2D H3 H(C[6a]C[6a]2) +L2D H4 H(C[6a]C[6a]N[6a]) +L2D H5 H(CC[6a]HN) +L2D H6 H(CC[6a]HN) +L2D H7 H(CCHN) +L2D H8 H(CCHN) +L2D H9 H(C[6]C[6]2N) +L2D H10 H(C[6]C[6]2H) +L2D H11 H(C[6]C[6]2H) +L2D H12 H(C[6]C[6]2H) +L2D H13 H(C[6]C[6]2H) +L2D H14 H(C[6]C[6]2H) +L2D H15 H(C[6]C[6]2H) +L2D H16 H(C[6]C[6]2H) +L2D H17 H(C[6]C[6]2H) +L2D H18 H(C[6]C[6]2N) +L2D H19 H(CCHN) +L2D H20 H(CCHN) +L2D H21 H(CC[6a]HN) +L2D H22 H(CC[6a]HN) +L2D H23 H(C[6a]C[6a]2) +L2D H24 H(C[6a]C[6a]2) +L2D H25 H(C[6a]C[6a]2) +L2D H26 H(C[6a]C[6a]N[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +L2D NAV FE SINGLE n 2.01 0.08 2.01 0.08 +L2D OXT FE SINGLE n 1.91 0.08 1.91 0.08 +L2D NBD FE SINGLE n 2.01 0.08 2.01 0.08 +L2D FE NAU SINGLE n 2.01 0.08 2.01 0.08 +L2D FE OAD SINGLE n 1.91 0.08 1.91 0.08 +L2D FE N SINGLE n 2.01 0.08 2.01 0.08 +L2D CAL CAH DOUBLE y 1.381 0.0133 1.381 0.0133 +L2D CAH CAF SINGLE y 1.373 0.0137 1.373 0.0137 +L2D CAZ CAL SINGLE y 1.385 0.0104 1.385 0.0104 +L2D CAF CAJ DOUBLE y 1.373 0.0197 1.373 0.0197 +L2D CAZ NAV DOUBLE y 1.342 0.0100 1.342 0.0100 +L2D CAT CAZ SINGLE n 1.503 0.0104 1.503 0.0104 +L2D CAJ NAV SINGLE y 1.342 0.0111 1.342 0.0111 +L2D NBD CAT SINGLE n 1.475 0.0153 1.475 0.0153 +L2D C OXT SINGLE n 1.249 0.0161 1.249 0.0161 +L2D C O DOUBLE n 1.249 0.0161 1.249 0.0161 +L2D CA C SINGLE n 1.518 0.0200 1.518 0.0200 +L2D CBB NBD SINGLE n 1.494 0.0200 1.494 0.0200 +L2D NBD CAR SINGLE n 1.472 0.0132 1.472 0.0132 +L2D CAP CBB SINGLE n 1.528 0.0100 1.528 0.0100 +L2D CBA CBB SINGLE n 1.537 0.0112 1.537 0.0112 +L2D CAN CAP SINGLE n 1.527 0.0109 1.527 0.0109 +L2D CAR CAX SINGLE n 1.518 0.0200 1.518 0.0200 +L2D CAI NAU DOUBLE y 1.342 0.0111 1.342 0.0111 +L2D CAE CAI SINGLE y 1.373 0.0197 1.373 0.0197 +L2D N CA SINGLE n 1.472 0.0132 1.472 0.0132 +L2D CAM CAN SINGLE n 1.513 0.0200 1.513 0.0200 +L2D NAU CAY SINGLE y 1.342 0.0100 1.342 0.0100 +L2D CAX OAD SINGLE n 1.249 0.0161 1.249 0.0161 +L2D CAX OAB DOUBLE n 1.249 0.0161 1.249 0.0161 +L2D N CBA SINGLE n 1.494 0.0200 1.494 0.0200 +L2D CAS N SINGLE n 1.475 0.0153 1.475 0.0153 +L2D CAG CAE DOUBLE y 1.373 0.0137 1.373 0.0137 +L2D CBA CAO SINGLE n 1.528 0.0100 1.528 0.0100 +L2D CAO CAM SINGLE n 1.527 0.0109 1.527 0.0109 +L2D CAY CAS SINGLE n 1.503 0.0104 1.503 0.0104 +L2D CAK CAY DOUBLE y 1.385 0.0104 1.385 0.0104 +L2D CAK CAG SINGLE y 1.381 0.0133 1.381 0.0133 +L2D CAK H1 SINGLE n 1.085 0.0150 0.931 0.0200 +L2D CAG H2 SINGLE n 1.085 0.0150 0.944 0.0160 +L2D CAE H3 SINGLE n 1.085 0.0150 0.943 0.0187 +L2D CAI H4 SINGLE n 1.085 0.0150 0.943 0.0157 +L2D CAS H5 SINGLE n 1.092 0.0100 0.991 0.0200 +L2D CAS H6 SINGLE n 1.092 0.0100 0.991 0.0200 +L2D CA H7 SINGLE n 1.092 0.0100 0.977 0.0100 +L2D CA H8 SINGLE n 1.092 0.0100 0.977 0.0100 +L2D CBA H9 SINGLE n 1.092 0.0100 1.000 0.0163 +L2D CAO H10 SINGLE n 1.092 0.0100 0.984 0.0109 +L2D CAO H11 SINGLE n 1.092 0.0100 0.984 0.0109 +L2D CAM H12 SINGLE n 1.092 0.0100 0.982 0.0133 +L2D CAM H13 SINGLE n 1.092 0.0100 0.982 0.0133 +L2D CAN H14 SINGLE n 1.092 0.0100 0.982 0.0133 +L2D CAN H15 SINGLE n 1.092 0.0100 0.982 0.0133 +L2D CAP H16 SINGLE n 1.092 0.0100 0.984 0.0109 +L2D CAP H17 SINGLE n 1.092 0.0100 0.984 0.0109 +L2D CBB H18 SINGLE n 1.092 0.0100 1.000 0.0163 +L2D CAR H19 SINGLE n 1.092 0.0100 0.977 0.0100 +L2D CAR H20 SINGLE n 1.092 0.0100 0.977 0.0100 +L2D CAT H21 SINGLE n 1.092 0.0100 0.991 0.0200 +L2D CAT H22 SINGLE n 1.092 0.0100 0.991 0.0200 +L2D CAL H23 SINGLE n 1.085 0.0150 0.931 0.0200 +L2D CAH H24 SINGLE n 1.085 0.0150 0.944 0.0160 +L2D CAF H25 SINGLE n 1.085 0.0150 0.943 0.0187 +L2D CAJ H26 SINGLE n 1.085 0.0150 0.943 0.0157 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +L2D FE NAV CAZ 120.9970 5.0 +L2D FE NAV CAJ 120.9970 5.0 +L2D FE OXT C 109.47 5.0 +L2D FE NBD CAT 109.47 5.0 +L2D FE NBD CBB 109.47 5.0 +L2D FE NBD CAR 109.47 5.0 +L2D FE NAU CAI 120.9970 5.0 +L2D FE NAU CAY 120.9970 5.0 +L2D FE OAD CAX 109.47 5.0 +L2D FE N CA 109.47 5.0 +L2D FE N CBA 109.47 5.0 +L2D FE N CAS 109.47 5.0 +L2D CAY CAK CAG 118.939 1.50 +L2D CAY CAK H1 120.404 1.50 +L2D CAG CAK H1 120.667 1.50 +L2D CAE CAG CAK 118.981 1.50 +L2D CAE CAG H2 120.525 1.50 +L2D CAK CAG H2 120.494 1.50 +L2D CAI CAE CAG 118.363 1.50 +L2D CAI CAE H3 120.751 1.50 +L2D CAG CAE H3 120.886 1.50 +L2D NAU CAI CAE 123.561 1.50 +L2D NAU CAI H4 117.950 1.50 +L2D CAE CAI H4 118.489 1.50 +L2D CAI NAU CAY 118.006 1.50 +L2D NAU CAY CAS 116.473 1.50 +L2D NAU CAY CAK 122.141 1.50 +L2D CAS CAY CAK 121.386 1.50 +L2D N CAS CAY 112.071 3.00 +L2D N CAS H5 109.056 1.86 +L2D N CAS H6 109.056 1.86 +L2D CAY CAS H5 109.349 1.50 +L2D CAY CAS H6 109.349 1.50 +L2D H5 CAS H6 107.799 1.50 +L2D CA N CBA 113.394 3.00 +L2D CA N CAS 111.829 3.00 +L2D CBA N CAS 113.081 2.77 +L2D C CA N 110.402 3.00 +L2D C CA H7 108.988 3.00 +L2D C CA H8 108.988 3.00 +L2D N CA H7 109.028 1.50 +L2D N CA H8 109.028 1.50 +L2D H7 CA H8 107.918 1.50 +L2D OXT C O 125.632 1.50 +L2D OXT C CA 117.184 3.00 +L2D O C CA 117.184 3.00 +L2D CBB CBA N 112.266 1.78 +L2D CBB CBA CAO 109.253 1.50 +L2D CBB CBA H9 106.949 1.50 +L2D N CBA CAO 115.099 1.50 +L2D N CBA H9 106.249 1.50 +L2D CAO CBA H9 106.711 1.50 +L2D CBA CAO CAM 110.922 1.50 +L2D CBA CAO H10 109.479 1.50 +L2D CBA CAO H11 109.479 1.50 +L2D CAM CAO H10 109.465 1.50 +L2D CAM CAO H11 109.465 1.50 +L2D H10 CAO H11 108.064 1.50 +L2D CAN CAM CAO 111.327 1.50 +L2D CAN CAM H12 109.360 1.50 +L2D CAN CAM H13 109.360 1.50 +L2D CAO CAM H12 109.346 1.50 +L2D CAO CAM H13 109.346 1.50 +L2D H12 CAM H13 108.037 1.50 +L2D CAP CAN CAM 111.327 1.50 +L2D CAP CAN H14 109.346 1.50 +L2D CAP CAN H15 109.346 1.50 +L2D CAM CAN H14 109.360 1.50 +L2D CAM CAN H15 109.360 1.50 +L2D H14 CAN H15 108.037 1.50 +L2D CBB CAP CAN 110.922 1.50 +L2D CBB CAP H16 109.479 1.50 +L2D CBB CAP H17 109.479 1.50 +L2D CAN CAP H16 109.465 1.50 +L2D CAN CAP H17 109.465 1.50 +L2D H16 CAP H17 108.064 1.50 +L2D NBD CBB CAP 115.099 1.50 +L2D NBD CBB CBA 112.266 1.78 +L2D NBD CBB H18 106.249 1.50 +L2D CAP CBB CBA 109.253 1.50 +L2D CAP CBB H18 106.711 1.50 +L2D CBA CBB H18 106.949 1.50 +L2D CAT NBD CBB 113.081 2.77 +L2D CAT NBD CAR 111.829 3.00 +L2D CBB NBD CAR 113.394 3.00 +L2D NBD CAR CAX 110.402 3.00 +L2D NBD CAR H19 109.028 1.50 +L2D NBD CAR H20 109.028 1.50 +L2D CAX CAR H19 108.988 3.00 +L2D CAX CAR H20 108.988 3.00 +L2D H19 CAR H20 107.918 1.50 +L2D CAR CAX OAD 117.184 3.00 +L2D CAR CAX OAB 117.184 3.00 +L2D OAD CAX OAB 125.632 1.50 +L2D CAZ CAT NBD 112.071 3.00 +L2D CAZ CAT H21 109.349 1.50 +L2D CAZ CAT H22 109.349 1.50 +L2D NBD CAT H21 109.056 1.86 +L2D NBD CAT H22 109.056 1.86 +L2D H21 CAT H22 107.799 1.50 +L2D CAL CAZ NAV 122.141 1.50 +L2D CAL CAZ CAT 121.386 1.50 +L2D NAV CAZ CAT 116.473 1.50 +L2D CAH CAL CAZ 118.939 1.50 +L2D CAH CAL H23 120.667 1.50 +L2D CAZ CAL H23 120.404 1.50 +L2D CAL CAH CAF 118.981 1.50 +L2D CAL CAH H24 120.494 1.50 +L2D CAF CAH H24 120.525 1.50 +L2D CAH CAF CAJ 118.363 1.50 +L2D CAH CAF H25 120.886 1.50 +L2D CAJ CAF H25 120.751 1.50 +L2D CAF CAJ NAV 123.561 1.50 +L2D CAF CAJ H26 118.489 1.50 +L2D NAV CAJ H26 117.950 1.50 +L2D CAZ NAV CAJ 118.006 1.50 +L2D OXT FE NAV 90.01 3.77 +L2D OXT FE NAU 90.01 3.77 +L2D OXT FE N 90.01 3.77 +L2D OXT FE NBD 90.01 3.77 +L2D OXT FE OAD 180.0 4.43 +L2D NAV FE NAU 90.02 6.22 +L2D NAV FE N 180.0 7.53 +L2D NAV FE NBD 90.02 6.22 +L2D NAV FE OAD 90.01 3.77 +L2D NAU FE N 90.02 6.22 +L2D NAU FE NBD 180.0 7.53 +L2D NAU FE OAD 90.01 3.77 +L2D N FE NBD 90.02 6.22 +L2D N FE OAD 90.01 3.77 +L2D NBD FE OAD 90.01 3.77 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +L2D const_0 CAE CAG CAK CAY 0.000 0.0 1 +L2D const_1 CAG CAK CAY CAS 180.000 0.0 1 +L2D sp3_sp3_1 CAM CAO CBA N -60.000 10.0 3 +L2D sp3_sp3_2 N CBA CBB NBD 60.000 10.0 3 +L2D sp3_sp3_3 CAN CAM CAO CBA 60.000 10.0 3 +L2D sp3_sp3_4 CAO CAM CAN CAP -60.000 10.0 3 +L2D sp3_sp3_5 CAM CAN CAP CBB 60.000 10.0 3 +L2D sp3_sp3_6 CAN CAP CBB NBD 60.000 10.0 3 +L2D sp3_sp3_7 CAP CBB NBD CAT 180.000 10.0 3 +L2D sp3_sp3_8 CAX CAR NBD CAT -60.000 10.0 3 +L2D sp3_sp3_9 CAZ CAT NBD CAR 180.000 10.0 3 +L2D sp2_sp3_1 OAD CAX CAR NBD 120.000 20.0 6 +L2D const_2 CAI CAE CAG CAK 0.000 0.0 1 +L2D sp2_sp3_2 CAL CAZ CAT NBD -90.000 20.0 6 +L2D const_3 CAH CAL CAZ CAT 180.000 0.0 1 +L2D const_4 CAT CAZ NAV CAJ 180.000 0.0 1 +L2D const_5 CAF CAH CAL CAZ 0.000 0.0 1 +L2D const_6 CAJ CAF CAH CAL 0.000 0.0 1 +L2D const_7 CAH CAF CAJ NAV 0.000 0.0 1 +L2D const_8 CAF CAJ NAV CAZ 0.000 0.0 1 +L2D const_9 CAG CAE CAI NAU 0.000 0.0 1 +L2D const_10 CAE CAI NAU CAY 0.000 0.0 1 +L2D const_11 CAS CAY NAU CAI 180.000 0.0 1 +L2D sp2_sp3_3 NAU CAY CAS N -90.000 20.0 6 +L2D sp3_sp3_10 CAY CAS N CA 180.000 10.0 3 +L2D sp3_sp3_11 CBB CBA N CA -60.000 10.0 3 +L2D sp3_sp3_12 C CA N CAS -60.000 10.0 3 +L2D sp2_sp3_4 OXT C CA N 120.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +L2D chir_1 N CBA CA CAS both +L2D chir_2 CBA N CBB CAO negative +L2D chir_3 CBB NBD CBA CAP negative +L2D chir_4 NBD CBB CAR CAT both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +L2D plan-5 FE 0.060 +L2D plan-5 NAV 0.060 +L2D plan-5 CAZ 0.060 +L2D plan-5 CAJ 0.060 +L2D plan-6 FE 0.060 +L2D plan-6 NAU 0.060 +L2D plan-6 CAI 0.060 +L2D plan-6 CAY 0.060 +L2D plan-1 CAE 0.020 +L2D plan-1 CAG 0.020 +L2D plan-1 CAI 0.020 +L2D plan-1 CAK 0.020 +L2D plan-1 CAS 0.020 +L2D plan-1 CAY 0.020 +L2D plan-1 H1 0.020 +L2D plan-1 H2 0.020 +L2D plan-1 H3 0.020 +L2D plan-1 H4 0.020 +L2D plan-1 NAU 0.020 +L2D plan-2 CAF 0.020 +L2D plan-2 CAH 0.020 +L2D plan-2 CAJ 0.020 +L2D plan-2 CAL 0.020 +L2D plan-2 CAT 0.020 +L2D plan-2 CAZ 0.020 +L2D plan-2 H23 0.020 +L2D plan-2 H24 0.020 +L2D plan-2 H25 0.020 +L2D plan-2 H26 0.020 +L2D plan-2 NAV 0.020 +L2D plan-3 C 0.020 +L2D plan-3 CA 0.020 +L2D plan-3 O 0.020 +L2D plan-3 OXT 0.020 +L2D plan-4 CAR 0.020 +L2D plan-4 CAX 0.020 +L2D plan-4 OAB 0.020 +L2D plan-4 OAD 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +L2D ring-1 CAK YES +L2D ring-1 CAG YES +L2D ring-1 CAE YES +L2D ring-1 CAI YES +L2D ring-1 NAU YES +L2D ring-1 CAY YES +L2D ring-2 CBA NO +L2D ring-2 CAO NO +L2D ring-2 CAM NO +L2D ring-2 CAN NO +L2D ring-2 CAP NO +L2D ring-2 CBB NO +L2D ring-3 CAZ YES +L2D ring-3 CAL YES +L2D ring-3 CAH YES +L2D ring-3 CAF YES +L2D ring-3 CAJ YES +L2D ring-3 NAV YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +L2D acedrg 311 'dictionary generator' +L2D 'acedrg_database' 12 'data source' +L2D rdkit 2019.09.1 'Chemoinformatics tool' +L2D servalcat 0.4.93 'optimization tool' +L2D metalCoord 0.1.63 'metal coordination analysis' diff --git a/l/L2M.cif b/l/L2M.cif new file mode 100644 index 000000000..bda5902cb --- /dev/null +++ b/l/L2M.cif @@ -0,0 +1,464 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +L2M L2M . NON-POLYMER 54 27 . + +data_comp_L2M +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +L2M FE1 FE1 FE FE 1.00 -36.021 22.134 -20.874 +L2M N1 N1 N N30 1 -35.142 20.844 -19.710 +L2M C1 C1 C CH3 0 -36.145 19.797 -19.395 +L2M O1 O1 O O 0 -38.721 20.323 -23.095 +L2M O2 O2 O OC -1 -37.691 21.363 -21.425 +L2M C2 C2 C CR16 0 -33.543 25.559 -19.464 +L2M C3 C3 C CR16 0 -37.683 25.488 -22.920 +L2M C4 C4 C CR16 0 -33.253 25.075 -18.213 +L2M C5 C5 C CR16 0 -36.888 25.482 -24.042 +L2M C6 C6 C CR16 0 -34.248 24.759 -20.330 +L2M C7 C7 C CR16 0 -37.477 24.521 -21.965 +L2M C8 C8 C CR16 0 -33.679 23.807 -17.869 +L2M C9 C9 C CR16 0 -35.913 24.512 -24.174 +L2M C10 C10 C CH2 0 -31.766 19.031 -20.732 +L2M C11 C11 C CH2 0 -32.035 18.852 -22.230 +L2M C12 C12 C CH2 0 -33.061 19.251 -19.937 +L2M C13 C13 C CH2 0 -32.899 19.987 -22.795 +L2M C14 C14 C CH2 0 -36.394 20.607 -23.285 +L2M C15 C15 C CH2 0 -34.879 21.675 -18.492 +L2M C16 C16 C CH2 0 -34.734 22.478 -23.221 +L2M N2 N2 N NRD6 1 -34.678 23.523 -20.020 +L2M N3 N3 N NRD6 1 -36.536 23.572 -22.071 +L2M C17 C17 C C 0 -37.705 20.783 -22.533 +L2M C18 C18 C CR6 0 -34.385 23.061 -18.798 +L2M C19 C19 C CR6 0 -35.767 23.571 -23.168 +L2M C20 C20 C CH1 0 -33.908 20.418 -20.490 +L2M C21 C21 C CH1 0 -34.205 20.182 -21.999 +L2M N4 N4 N N30 1 -35.227 21.214 -22.567 +L2M HA HA H H 0 -36.327 19.255 -20.184 +L2M HAA HAA H H 0 -36.981 20.211 -19.108 +L2M HAB HAB H H 0 -35.813 19.218 -18.682 +L2M HAE HAE H H 0 -33.264 26.421 -19.725 +L2M HAF HAF H H 0 -38.355 26.140 -22.807 +L2M HAG HAG H H 0 -32.769 25.601 -17.596 +L2M HAH HAH H H 0 -37.007 26.134 -24.715 +L2M HAI HAI H H 0 -34.445 25.096 -21.187 +L2M HAJ HAJ H H 0 -38.020 24.524 -21.194 +L2M HAK HAK H H 0 -33.494 23.457 -17.026 +L2M HAL HAL H H 0 -35.363 24.488 -24.925 +L2M HAM HAM H H 0 -31.168 19.799 -20.599 +L2M HAMA HAMA H H 0 -31.310 18.232 -20.389 +L2M HAN HAN H H 0 -32.488 17.993 -22.379 +L2M HANA HANA H H 0 -31.179 18.829 -22.711 +L2M HAO HAO H H 0 -32.831 19.437 -18.999 +L2M HAOA HAOA H H 0 -33.589 18.420 -19.955 +L2M HAP HAP H H 0 -33.120 19.787 -23.733 +L2M HAPA HAPA H H 0 -32.375 20.820 -22.782 +L2M HAR HAR H H 0 -36.497 21.014 -24.168 +L2M HARA HARA H H 0 -36.253 19.650 -23.423 +L2M HAS HAS H H 0 -34.211 21.212 -17.920 +L2M HASA HASA H H 0 -35.712 21.759 -17.956 +L2M HAT HAT H H 0 -33.916 22.793 -22.757 +L2M HATA HATA H H 0 -34.490 22.292 -24.167 +L2M HBA HBA H H 0 -33.297 21.212 -20.468 +L2M HBB HBB H H 0 -34.668 19.294 -22.039 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +L2M N1 N(C[6]C[6]2H)(CC[6a]HH)(CH3) +L2M C1 C(NC[6]C)(H)3 +L2M O1 O(CCO) +L2M O2 O(CCO) +L2M C2 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +L2M C3 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +L2M C4 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +L2M C5 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +L2M C6 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +L2M C7 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +L2M C8 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +L2M C9 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +L2M C10 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<3>,3|H<1>} +L2M C11 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<3>,3|H<1>} +L2M C12 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,1|N<3>,3|H<1>} +L2M C13 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,1|N<3>,3|H<1>} +L2M C14 C(NC[6]C)(COO)(H)2 +L2M C15 C(C[6a]C[6a]N[6a])(NC[6]C)(H)2 +L2M C16 C(C[6a]C[6a]N[6a])(NC[6]C)(H)2 +L2M N2 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +L2M N3 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +L2M C17 C(CHHN)(O)2 +L2M C18 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|C<3>,2|H<1>} +L2M C19 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|C<3>,2|H<1>} +L2M C20 C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCC)(H){1|C<4>,4|H<1>} +L2M C21 C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCC)(H){1|C<4>,4|H<1>} +L2M N4 N(C[6]C[6]2H)(CC[6a]HH)(CCHH) +L2M HA H(CHHN) +L2M HAA H(CHHN) +L2M HAB H(CHHN) +L2M HAE H(C[6a]C[6a]2) +L2M HAF H(C[6a]C[6a]2) +L2M HAG H(C[6a]C[6a]2) +L2M HAH H(C[6a]C[6a]2) +L2M HAI H(C[6a]C[6a]N[6a]) +L2M HAJ H(C[6a]C[6a]N[6a]) +L2M HAK H(C[6a]C[6a]2) +L2M HAL H(C[6a]C[6a]2) +L2M HAM H(C[6]C[6]2H) +L2M HAMA H(C[6]C[6]2H) +L2M HAN H(C[6]C[6]2H) +L2M HANA H(C[6]C[6]2H) +L2M HAO H(C[6]C[6]2H) +L2M HAOA H(C[6]C[6]2H) +L2M HAP H(C[6]C[6]2H) +L2M HAPA H(C[6]C[6]2H) +L2M HAR H(CCHN) +L2M HARA H(CCHN) +L2M HAS H(CC[6a]HN) +L2M HASA H(CC[6a]HN) +L2M HAT H(CC[6a]HN) +L2M HATA H(CC[6a]HN) +L2M HBA H(C[6]C[6]2N) +L2M HBB H(C[6]C[6]2N) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +L2M N1 FE1 SINGLE n 1.94 0.01 1.94 0.01 +L2M FE1 O2 SINGLE n 1.9 0.04 1.9 0.04 +L2M FE1 N3 SINGLE n 1.94 0.01 1.94 0.01 +L2M FE1 N4 SINGLE n 1.99 0.05 1.99 0.05 +L2M FE1 N2 SINGLE n 1.99 0.05 1.99 0.05 +L2M N1 C1 SINGLE n 1.467 0.0100 1.467 0.0100 +L2M N1 C15 SINGLE n 1.471 0.0128 1.471 0.0128 +L2M N1 C20 SINGLE n 1.479 0.0132 1.479 0.0132 +L2M O1 C17 DOUBLE n 1.249 0.0161 1.249 0.0161 +L2M O2 C17 SINGLE n 1.249 0.0161 1.249 0.0161 +L2M C2 C4 DOUBLE y 1.373 0.0137 1.373 0.0137 +L2M C2 C6 SINGLE y 1.373 0.0197 1.373 0.0197 +L2M C3 C5 DOUBLE y 1.373 0.0137 1.373 0.0137 +L2M C3 C7 SINGLE y 1.373 0.0197 1.373 0.0197 +L2M C4 C8 SINGLE y 1.381 0.0133 1.381 0.0133 +L2M C5 C9 SINGLE y 1.381 0.0133 1.381 0.0133 +L2M C6 N2 DOUBLE y 1.342 0.0111 1.342 0.0111 +L2M C7 N3 DOUBLE y 1.342 0.0111 1.342 0.0111 +L2M C8 C18 DOUBLE y 1.385 0.0104 1.385 0.0104 +L2M C9 C19 DOUBLE y 1.385 0.0104 1.385 0.0104 +L2M C10 C11 SINGLE n 1.513 0.0200 1.513 0.0200 +L2M C10 C12 SINGLE n 1.527 0.0109 1.527 0.0109 +L2M C11 C13 SINGLE n 1.527 0.0109 1.527 0.0109 +L2M C12 C20 SINGLE n 1.528 0.0100 1.528 0.0100 +L2M C13 C21 SINGLE n 1.528 0.0100 1.528 0.0100 +L2M C14 C17 SINGLE n 1.518 0.0200 1.518 0.0200 +L2M C14 N4 SINGLE n 1.472 0.0132 1.472 0.0132 +L2M C15 C18 SINGLE n 1.503 0.0104 1.503 0.0104 +L2M C16 C19 SINGLE n 1.503 0.0104 1.503 0.0104 +L2M C16 N4 SINGLE n 1.475 0.0153 1.475 0.0153 +L2M N2 C18 SINGLE y 1.342 0.0100 1.342 0.0100 +L2M N3 C19 SINGLE y 1.342 0.0100 1.342 0.0100 +L2M C20 C21 SINGLE n 1.537 0.0112 1.537 0.0112 +L2M C21 N4 SINGLE n 1.494 0.0200 1.494 0.0200 +L2M C1 HA SINGLE n 1.092 0.0100 0.974 0.0200 +L2M C1 HAA SINGLE n 1.092 0.0100 0.974 0.0200 +L2M C1 HAB SINGLE n 1.092 0.0100 0.974 0.0200 +L2M C2 HAE SINGLE n 1.085 0.0150 0.943 0.0187 +L2M C3 HAF SINGLE n 1.085 0.0150 0.943 0.0187 +L2M C4 HAG SINGLE n 1.085 0.0150 0.944 0.0160 +L2M C5 HAH SINGLE n 1.085 0.0150 0.944 0.0160 +L2M C6 HAI SINGLE n 1.085 0.0150 0.943 0.0157 +L2M C7 HAJ SINGLE n 1.085 0.0150 0.943 0.0157 +L2M C8 HAK SINGLE n 1.085 0.0150 0.931 0.0200 +L2M C9 HAL SINGLE n 1.085 0.0150 0.931 0.0200 +L2M C10 HAM SINGLE n 1.092 0.0100 0.982 0.0133 +L2M C10 HAMA SINGLE n 1.092 0.0100 0.982 0.0133 +L2M C11 HAN SINGLE n 1.092 0.0100 0.982 0.0133 +L2M C11 HANA SINGLE n 1.092 0.0100 0.982 0.0133 +L2M C12 HAO SINGLE n 1.092 0.0100 0.984 0.0109 +L2M C12 HAOA SINGLE n 1.092 0.0100 0.984 0.0109 +L2M C13 HAP SINGLE n 1.092 0.0100 0.984 0.0109 +L2M C13 HAPA SINGLE n 1.092 0.0100 0.984 0.0109 +L2M C14 HAR SINGLE n 1.092 0.0100 0.977 0.0100 +L2M C14 HARA SINGLE n 1.092 0.0100 0.977 0.0100 +L2M C15 HAS SINGLE n 1.092 0.0100 0.991 0.0200 +L2M C15 HASA SINGLE n 1.092 0.0100 0.991 0.0200 +L2M C16 HAT SINGLE n 1.092 0.0100 0.991 0.0200 +L2M C16 HATA SINGLE n 1.092 0.0100 0.991 0.0200 +L2M C20 HBA SINGLE n 1.092 0.0100 1.000 0.0163 +L2M C21 HBB SINGLE n 1.092 0.0100 1.000 0.0163 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +L2M FE1 N1 C1 109.47 5.0 +L2M FE1 N1 C15 109.47 5.0 +L2M FE1 N1 C20 109.47 5.0 +L2M FE1 O2 C17 109.47 5.0 +L2M FE1 N3 C7 120.9970 5.0 +L2M FE1 N3 C19 120.9970 5.0 +L2M FE1 N4 C14 109.47 5.0 +L2M FE1 N4 C16 109.47 5.0 +L2M FE1 N4 C21 109.47 5.0 +L2M FE1 N2 C6 120.9970 5.0 +L2M FE1 N2 C18 120.9970 5.0 +L2M C1 N1 C15 110.432 1.50 +L2M C1 N1 C20 113.116 2.21 +L2M C15 N1 C20 113.081 2.77 +L2M N1 C1 HA 109.493 1.50 +L2M N1 C1 HAA 109.493 1.50 +L2M N1 C1 HAB 109.493 1.50 +L2M HA C1 HAA 109.370 1.93 +L2M HA C1 HAB 109.370 1.93 +L2M HAA C1 HAB 109.370 1.93 +L2M C4 C2 C6 118.363 1.50 +L2M C4 C2 HAE 120.886 1.50 +L2M C6 C2 HAE 120.751 1.50 +L2M C5 C3 C7 118.363 1.50 +L2M C5 C3 HAF 120.886 1.50 +L2M C7 C3 HAF 120.751 1.50 +L2M C2 C4 C8 118.981 1.50 +L2M C2 C4 HAG 120.525 1.50 +L2M C8 C4 HAG 120.494 1.50 +L2M C3 C5 C9 118.981 1.50 +L2M C3 C5 HAH 120.525 1.50 +L2M C9 C5 HAH 120.494 1.50 +L2M C2 C6 N2 123.561 1.50 +L2M C2 C6 HAI 118.489 1.50 +L2M N2 C6 HAI 117.950 1.50 +L2M C3 C7 N3 123.561 1.50 +L2M C3 C7 HAJ 118.489 1.50 +L2M N3 C7 HAJ 117.950 1.50 +L2M C4 C8 C18 118.939 1.50 +L2M C4 C8 HAK 120.667 1.50 +L2M C18 C8 HAK 120.404 1.50 +L2M C5 C9 C19 118.939 1.50 +L2M C5 C9 HAL 120.667 1.50 +L2M C19 C9 HAL 120.404 1.50 +L2M C11 C10 C12 111.327 1.50 +L2M C11 C10 HAM 109.360 1.50 +L2M C11 C10 HAMA 109.360 1.50 +L2M C12 C10 HAM 109.346 1.50 +L2M C12 C10 HAMA 109.346 1.50 +L2M HAM C10 HAMA 108.037 1.50 +L2M C10 C11 C13 111.327 1.50 +L2M C10 C11 HAN 109.360 1.50 +L2M C10 C11 HANA 109.360 1.50 +L2M C13 C11 HAN 109.346 1.50 +L2M C13 C11 HANA 109.346 1.50 +L2M HAN C11 HANA 108.037 1.50 +L2M C10 C12 C20 110.922 1.50 +L2M C10 C12 HAO 109.465 1.50 +L2M C10 C12 HAOA 109.465 1.50 +L2M C20 C12 HAO 109.479 1.50 +L2M C20 C12 HAOA 109.479 1.50 +L2M HAO C12 HAOA 108.064 1.50 +L2M C11 C13 C21 110.922 1.50 +L2M C11 C13 HAP 109.465 1.50 +L2M C11 C13 HAPA 109.465 1.50 +L2M C21 C13 HAP 109.479 1.50 +L2M C21 C13 HAPA 109.479 1.50 +L2M HAP C13 HAPA 108.064 1.50 +L2M C17 C14 N4 110.402 3.00 +L2M C17 C14 HAR 108.988 3.00 +L2M C17 C14 HARA 108.988 3.00 +L2M N4 C14 HAR 109.028 1.50 +L2M N4 C14 HARA 109.028 1.50 +L2M HAR C14 HARA 107.918 1.50 +L2M N1 C15 C18 112.071 3.00 +L2M N1 C15 HAS 109.056 1.86 +L2M N1 C15 HASA 109.056 1.86 +L2M C18 C15 HAS 109.349 1.50 +L2M C18 C15 HASA 109.349 1.50 +L2M HAS C15 HASA 107.799 1.50 +L2M C19 C16 N4 112.071 3.00 +L2M C19 C16 HAT 109.349 1.50 +L2M C19 C16 HATA 109.349 1.50 +L2M N4 C16 HAT 109.056 1.86 +L2M N4 C16 HATA 109.056 1.86 +L2M HAT C16 HATA 107.799 1.50 +L2M C6 N2 C18 118.006 1.50 +L2M C7 N3 C19 118.006 1.50 +L2M O1 C17 O2 125.632 1.50 +L2M O1 C17 C14 117.184 3.00 +L2M O2 C17 C14 117.184 3.00 +L2M C8 C18 C15 121.386 1.50 +L2M C8 C18 N2 122.141 1.50 +L2M C15 C18 N2 116.473 1.50 +L2M C9 C19 C16 121.386 1.50 +L2M C9 C19 N3 122.141 1.50 +L2M C16 C19 N3 116.473 1.50 +L2M N1 C20 C12 114.511 3.00 +L2M N1 C20 C21 112.266 1.78 +L2M N1 C20 HBA 106.265 1.50 +L2M C12 C20 C21 109.253 1.50 +L2M C12 C20 HBA 106.711 1.50 +L2M C21 C20 HBA 106.949 1.50 +L2M C13 C21 C20 109.253 1.50 +L2M C13 C21 N4 115.099 1.50 +L2M C13 C21 HBB 106.711 1.50 +L2M C20 C21 N4 112.266 1.78 +L2M C20 C21 HBB 106.949 1.50 +L2M N4 C21 HBB 106.249 1.50 +L2M C14 N4 C16 111.829 3.00 +L2M C14 N4 C21 113.394 3.00 +L2M C16 N4 C21 113.081 2.77 +L2M O2 FE1 N3 92.78 6.29 +L2M O2 FE1 N4 91.18 5.04 +L2M O2 FE1 N1 92.78 6.29 +L2M O2 FE1 N2 170.24 7.75 +L2M N3 FE1 N4 86.98 8.26 +L2M N3 FE1 N1 175.16 14.17 +L2M N3 FE1 N2 86.98 8.26 +L2M N4 FE1 N1 86.98 8.26 +L2M N4 FE1 N2 85.19 5.89 +L2M N1 FE1 N2 86.98 8.26 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +L2M sp3_sp3_1 HA C1 N1 C15 180.000 10.0 3 +L2M sp3_sp3_2 C18 C15 N1 C1 -60.000 10.0 3 +L2M sp3_sp3_3 C12 C20 N1 C1 180.000 10.0 3 +L2M const_0 C15 C18 C8 C4 180.000 0.0 1 +L2M const_1 C16 C19 C9 C5 180.000 0.0 1 +L2M sp3_sp3_4 C12 C10 C11 C13 60.000 10.0 3 +L2M sp3_sp3_5 C11 C10 C12 C20 180.000 10.0 3 +L2M sp3_sp3_6 C10 C11 C13 C21 -60.000 10.0 3 +L2M sp3_sp3_7 C10 C12 C20 N1 180.000 10.0 3 +L2M sp3_sp3_8 C11 C13 C21 N4 180.000 10.0 3 +L2M sp2_sp3_1 O1 C17 C14 N4 120.000 20.0 6 +L2M sp3_sp3_9 C17 C14 N4 C16 -60.000 10.0 3 +L2M sp2_sp3_2 C8 C18 C15 N1 -90.000 20.0 6 +L2M sp2_sp3_3 C9 C19 C16 N4 -90.000 20.0 6 +L2M sp3_sp3_10 C19 C16 N4 C14 180.000 10.0 3 +L2M const_2 C15 C18 N2 C6 180.000 0.0 1 +L2M const_3 C16 C19 N3 C7 180.000 0.0 1 +L2M sp3_sp3_11 N1 C20 C21 N4 -60.000 10.0 3 +L2M sp3_sp3_12 C13 C21 N4 C14 -60.000 10.0 3 +L2M const_4 C6 C2 C4 C8 0.000 0.0 1 +L2M const_5 C4 C2 C6 N2 0.000 0.0 1 +L2M const_6 C7 C3 C5 C9 0.000 0.0 1 +L2M const_7 C5 C3 C7 N3 0.000 0.0 1 +L2M const_8 C2 C4 C8 C18 0.000 0.0 1 +L2M const_9 C3 C5 C9 C19 0.000 0.0 1 +L2M const_10 C2 C6 N2 C18 0.000 0.0 1 +L2M const_11 C3 C7 N3 C19 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +L2M chir_1 N1 C20 C15 C1 both +L2M chir_2 C20 N1 C21 C12 positive +L2M chir_3 C21 N4 C20 C13 positive +L2M chir_4 N4 C21 C14 C16 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +L2M plan-4 FE1 0.060 +L2M plan-4 N3 0.060 +L2M plan-4 C7 0.060 +L2M plan-4 C19 0.060 +L2M plan-5 FE1 0.060 +L2M plan-5 N2 0.060 +L2M plan-5 C6 0.060 +L2M plan-5 C18 0.060 +L2M plan-1 C15 0.020 +L2M plan-1 C18 0.020 +L2M plan-1 C2 0.020 +L2M plan-1 C4 0.020 +L2M plan-1 C6 0.020 +L2M plan-1 C8 0.020 +L2M plan-1 HAE 0.020 +L2M plan-1 HAG 0.020 +L2M plan-1 HAI 0.020 +L2M plan-1 HAK 0.020 +L2M plan-1 N2 0.020 +L2M plan-2 C16 0.020 +L2M plan-2 C19 0.020 +L2M plan-2 C3 0.020 +L2M plan-2 C5 0.020 +L2M plan-2 C7 0.020 +L2M plan-2 C9 0.020 +L2M plan-2 HAF 0.020 +L2M plan-2 HAH 0.020 +L2M plan-2 HAJ 0.020 +L2M plan-2 HAL 0.020 +L2M plan-2 N3 0.020 +L2M plan-3 C14 0.020 +L2M plan-3 C17 0.020 +L2M plan-3 O1 0.020 +L2M plan-3 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +L2M ring-1 C2 YES +L2M ring-1 C4 YES +L2M ring-1 C6 YES +L2M ring-1 C8 YES +L2M ring-1 N2 YES +L2M ring-1 C18 YES +L2M ring-2 C3 YES +L2M ring-2 C5 YES +L2M ring-2 C7 YES +L2M ring-2 C9 YES +L2M ring-2 N3 YES +L2M ring-2 C19 YES +L2M ring-3 C10 NO +L2M ring-3 C11 NO +L2M ring-3 C12 NO +L2M ring-3 C13 NO +L2M ring-3 C20 NO +L2M ring-3 C21 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +L2M acedrg 311 'dictionary generator' +L2M 'acedrg_database' 12 'data source' +L2M rdkit 2019.09.1 'Chemoinformatics tool' +L2M servalcat 0.4.93 'optimization tool' +L2M metalCoord 0.1.63 'metal coordination analysis' diff --git a/l/L4D.cif b/l/L4D.cif new file mode 100644 index 000000000..e5ddb3ec2 --- /dev/null +++ b/l/L4D.cif @@ -0,0 +1,396 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +L4D L4D . NON-POLYMER 44 23 . + +data_comp_L4D +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +L4D FE FE FE FE 1.00 -35.685 21.714 -21.187 +L4D CAK CAK C CR16 0 -32.447 19.259 -20.800 +L4D CAG CAG C CR16 0 -32.560 18.618 -19.581 +L4D CAE CAE C CR16 0 -33.655 18.872 -18.788 +L4D CAI CAI C CR16 0 -34.603 19.760 -19.241 +L4D NAS NAS N NRD6 1 -34.512 20.396 -20.418 +L4D CAW CAW C CR6 0 -33.448 20.133 -21.189 +L4D CAQ CAQ C CH2 0 -33.417 20.892 -22.492 +L4D N N N N30 1 -34.771 21.355 -22.877 +L4D CA CA C CH2 0 -35.596 20.269 -23.499 +L4D C C C C 0 -36.540 19.647 -22.501 +L4D OAE OAE O OC -1 -36.718 20.295 -21.446 +L4D O O O O 0 -37.068 18.552 -22.789 +L4D CAM CAM C CH2 0 -34.843 22.680 -23.547 +L4D CAN CAN C CH2 0 -36.143 23.444 -23.323 +L4D NAZ NAZ N N30 1 -36.842 23.097 -22.023 +L4D CAP CAP C CH3 0 -38.260 22.687 -22.233 +L4D CAR CAR C CH2 0 -36.772 24.199 -20.979 +L4D CAX CAX C CR6 0 -35.422 24.295 -20.320 +L4D CAL CAL C CR16 0 -35.017 25.442 -19.656 +L4D CAH CAH C CR16 0 -33.773 25.469 -19.061 +L4D CAF CAF C CR16 0 -32.976 24.356 -19.137 +L4D CAJ CAJ C CR16 0 -33.450 23.254 -19.805 +L4D NAT NAT N NRD6 1 -34.657 23.197 -20.399 +L4D H1 H1 H H 0 -31.716 19.102 -21.354 +L4D H2 H2 H H 0 -31.894 18.013 -19.296 +L4D H3 H3 H H 0 -33.755 18.447 -17.952 +L4D H4 H4 H H 0 -35.354 19.936 -18.698 +L4D H5 H5 H H 0 -32.797 21.660 -22.386 +L4D H6 H6 H H 0 -33.017 20.317 -23.197 +L4D H7 H7 H H 0 -36.125 20.620 -24.243 +L4D H8 H8 H H 0 -35.026 19.563 -23.865 +L4D H9 H9 H H 0 -34.107 23.247 -23.229 +L4D H10 H10 H H 0 -34.717 22.556 -24.513 +L4D H11 H11 H H 0 -36.740 23.257 -24.080 +L4D H12 H12 H H 0 -35.943 24.405 -23.344 +L4D H13 H13 H H 0 -38.650 22.392 -21.387 +L4D H14 H14 H H 0 -38.301 21.951 -22.871 +L4D H15 H15 H H 0 -38.778 23.440 -22.580 +L4D H16 H16 H H 0 -37.450 24.057 -20.266 +L4D H17 H17 H H 0 -36.996 25.078 -21.386 +L4D H18 H18 H H 0 -35.577 26.185 -19.618 +L4D H19 H19 H H 0 -33.476 26.242 -18.608 +L4D H20 H20 H H 0 -32.121 24.346 -18.740 +L4D H21 H21 H H 0 -32.895 22.497 -19.854 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +L4D CAK C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +L4D CAG C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +L4D CAE C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +L4D CAI C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +L4D NAS N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +L4D CAW C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|C<3>,2|H<1>} +L4D CAQ C(C[6a]C[6a]N[6a])(NCC)(H)2 +L4D N N(CC[6a]HH)(CCHH)2 +L4D CA C(COO)(NCC)(H)2 +L4D C C(CHHN)(O)2 +L4D OAE O(CCO) +L4D O O(CCO) +L4D CAM C(CHHN)(NCC)(H)2 +L4D CAN C(CHHN)(NCC)(H)2 +L4D NAZ N(CC[6a]HH)(CCHH)(CH3) +L4D CAP C(NCC)(H)3 +L4D CAR C(C[6a]C[6a]N[6a])(NCC)(H)2 +L4D CAX C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|C<3>,2|H<1>} +L4D CAL C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +L4D CAH C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +L4D CAF C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +L4D CAJ C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +L4D NAT N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +L4D H1 H(C[6a]C[6a]2) +L4D H2 H(C[6a]C[6a]2) +L4D H3 H(C[6a]C[6a]2) +L4D H4 H(C[6a]C[6a]N[6a]) +L4D H5 H(CC[6a]HN) +L4D H6 H(CC[6a]HN) +L4D H7 H(CCHN) +L4D H8 H(CCHN) +L4D H9 H(CCHN) +L4D H10 H(CCHN) +L4D H11 H(CCHN) +L4D H12 H(CCHN) +L4D H13 H(CHHN) +L4D H14 H(CHHN) +L4D H15 H(CHHN) +L4D H16 H(CC[6a]HN) +L4D H17 H(CC[6a]HN) +L4D H18 H(C[6a]C[6a]2) +L4D H19 H(C[6a]C[6a]2) +L4D H20 H(C[6a]C[6a]2) +L4D H21 H(C[6a]C[6a]N[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +L4D N FE SINGLE n 1.9 0.03 1.9 0.03 +L4D NAZ FE SINGLE n 1.9 0.03 1.9 0.03 +L4D OAE FE SINGLE n 1.77 0.01 1.77 0.01 +L4D FE NAS SINGLE n 1.9 0.03 1.9 0.03 +L4D FE NAT SINGLE n 1.9 0.03 1.9 0.03 +L4D CAM CAN SINGLE n 1.515 0.0200 1.515 0.0200 +L4D N CAM SINGLE n 1.471 0.0115 1.471 0.0115 +L4D C O DOUBLE n 1.249 0.0161 1.249 0.0161 +L4D CAN NAZ SINGLE n 1.475 0.0179 1.475 0.0179 +L4D CA C SINGLE n 1.518 0.0200 1.518 0.0200 +L4D N CA SINGLE n 1.462 0.0158 1.462 0.0158 +L4D C OAE SINGLE n 1.249 0.0161 1.249 0.0161 +L4D CAQ N SINGLE n 1.469 0.0101 1.469 0.0101 +L4D CAW CAQ SINGLE n 1.508 0.0100 1.508 0.0100 +L4D NAZ CAP SINGLE n 1.461 0.0166 1.461 0.0166 +L4D NAZ CAR SINGLE n 1.482 0.0200 1.482 0.0200 +L4D CAR CAX SINGLE n 1.508 0.0100 1.508 0.0100 +L4D CAK CAW DOUBLE y 1.385 0.0104 1.385 0.0104 +L4D NAS CAW SINGLE y 1.342 0.0100 1.342 0.0100 +L4D CAK CAG SINGLE y 1.381 0.0133 1.381 0.0133 +L4D CAX NAT SINGLE y 1.342 0.0100 1.342 0.0100 +L4D CAX CAL DOUBLE y 1.385 0.0104 1.385 0.0104 +L4D CAI NAS DOUBLE y 1.342 0.0111 1.342 0.0111 +L4D CAJ NAT DOUBLE y 1.342 0.0111 1.342 0.0111 +L4D CAL CAH SINGLE y 1.381 0.0133 1.381 0.0133 +L4D CAG CAE DOUBLE y 1.373 0.0137 1.373 0.0137 +L4D CAF CAJ SINGLE y 1.373 0.0197 1.373 0.0197 +L4D CAE CAI SINGLE y 1.373 0.0197 1.373 0.0197 +L4D CAH CAF DOUBLE y 1.373 0.0137 1.373 0.0137 +L4D CAK H1 SINGLE n 1.085 0.0150 0.931 0.0200 +L4D CAG H2 SINGLE n 1.085 0.0150 0.944 0.0160 +L4D CAE H3 SINGLE n 1.085 0.0150 0.943 0.0187 +L4D CAI H4 SINGLE n 1.085 0.0150 0.943 0.0157 +L4D CAQ H5 SINGLE n 1.092 0.0100 0.991 0.0200 +L4D CAQ H6 SINGLE n 1.092 0.0100 0.991 0.0200 +L4D CA H7 SINGLE n 1.092 0.0100 0.978 0.0115 +L4D CA H8 SINGLE n 1.092 0.0100 0.978 0.0115 +L4D CAM H9 SINGLE n 1.092 0.0100 0.980 0.0176 +L4D CAM H10 SINGLE n 1.092 0.0100 0.980 0.0176 +L4D CAN H11 SINGLE n 1.092 0.0100 0.980 0.0176 +L4D CAN H12 SINGLE n 1.092 0.0100 0.980 0.0176 +L4D CAP H13 SINGLE n 1.092 0.0100 0.974 0.0200 +L4D CAP H14 SINGLE n 1.092 0.0100 0.974 0.0200 +L4D CAP H15 SINGLE n 1.092 0.0100 0.974 0.0200 +L4D CAR H16 SINGLE n 1.092 0.0100 0.991 0.0200 +L4D CAR H17 SINGLE n 1.092 0.0100 0.991 0.0200 +L4D CAL H18 SINGLE n 1.085 0.0150 0.931 0.0200 +L4D CAH H19 SINGLE n 1.085 0.0150 0.944 0.0160 +L4D CAF H20 SINGLE n 1.085 0.0150 0.943 0.0187 +L4D CAJ H21 SINGLE n 1.085 0.0150 0.943 0.0157 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +L4D FE N CAM 109.47 5.0 +L4D FE N CA 109.47 5.0 +L4D FE N CAQ 109.47 5.0 +L4D FE NAZ CAN 109.47 5.0 +L4D FE NAZ CAP 109.47 5.0 +L4D FE NAZ CAR 109.47 5.0 +L4D FE OAE C 109.47 5.0 +L4D FE NAS CAW 120.9970 5.0 +L4D FE NAS CAI 120.9970 5.0 +L4D FE NAT CAX 120.9970 5.0 +L4D FE NAT CAJ 120.9970 5.0 +L4D CAW CAK CAG 118.939 1.50 +L4D CAW CAK H1 120.404 1.50 +L4D CAG CAK H1 120.667 1.50 +L4D CAK CAG CAE 118.981 1.50 +L4D CAK CAG H2 120.494 1.50 +L4D CAE CAG H2 120.525 1.50 +L4D CAG CAE CAI 118.363 1.50 +L4D CAG CAE H3 120.886 1.50 +L4D CAI CAE H3 120.751 1.50 +L4D NAS CAI CAE 123.561 1.50 +L4D NAS CAI H4 117.950 1.50 +L4D CAE CAI H4 118.489 1.50 +L4D CAW NAS CAI 118.006 1.50 +L4D CAQ CAW CAK 121.435 1.76 +L4D CAQ CAW NAS 116.424 1.74 +L4D CAK CAW NAS 122.141 1.50 +L4D N CAQ CAW 113.087 1.88 +L4D N CAQ H5 109.100 2.14 +L4D N CAQ H6 109.100 2.14 +L4D CAW CAQ H5 108.979 1.50 +L4D CAW CAQ H6 108.979 1.50 +L4D H5 CAQ H6 107.825 3.00 +L4D CAM N CA 112.070 3.00 +L4D CAM N CAQ 111.304 2.99 +L4D CA N CAQ 111.858 3.00 +L4D C CA N 113.086 1.50 +L4D C CA H7 108.753 1.50 +L4D C CA H8 108.753 1.50 +L4D N CA H7 109.208 1.79 +L4D N CA H8 109.208 1.79 +L4D H7 CA H8 107.736 1.69 +L4D O C CA 117.195 2.24 +L4D O C OAE 125.611 1.50 +L4D CA C OAE 117.195 2.24 +L4D CAN CAM N 113.357 3.00 +L4D CAN CAM H9 108.959 1.50 +L4D CAN CAM H10 108.959 1.50 +L4D N CAM H9 109.020 1.50 +L4D N CAM H10 109.020 1.50 +L4D H9 CAM H10 107.919 1.50 +L4D CAM CAN NAZ 112.393 3.00 +L4D CAM CAN H11 108.959 1.50 +L4D CAM CAN H12 108.959 1.50 +L4D NAZ CAN H11 109.078 1.50 +L4D NAZ CAN H12 109.078 1.50 +L4D H11 CAN H12 107.919 1.50 +L4D CAN NAZ CAP 111.175 2.61 +L4D CAN NAZ CAR 111.253 3.00 +L4D CAP NAZ CAR 110.529 1.67 +L4D NAZ CAP H13 109.530 1.50 +L4D NAZ CAP H14 109.530 1.50 +L4D NAZ CAP H15 109.530 1.50 +L4D H13 CAP H14 109.430 1.62 +L4D H13 CAP H15 109.430 1.62 +L4D H14 CAP H15 109.430 1.62 +L4D NAZ CAR CAX 112.743 2.57 +L4D NAZ CAR H16 109.371 3.00 +L4D NAZ CAR H17 109.371 3.00 +L4D CAX CAR H16 108.979 1.50 +L4D CAX CAR H17 108.979 1.50 +L4D H16 CAR H17 107.825 3.00 +L4D CAR CAX NAT 116.424 1.74 +L4D CAR CAX CAL 121.435 1.76 +L4D NAT CAX CAL 122.141 1.50 +L4D CAX CAL CAH 118.939 1.50 +L4D CAX CAL H18 120.404 1.50 +L4D CAH CAL H18 120.667 1.50 +L4D CAL CAH CAF 118.981 1.50 +L4D CAL CAH H19 120.494 1.50 +L4D CAF CAH H19 120.525 1.50 +L4D CAJ CAF CAH 118.363 1.50 +L4D CAJ CAF H20 120.751 1.50 +L4D CAH CAF H20 120.886 1.50 +L4D NAT CAJ CAF 123.561 1.50 +L4D NAT CAJ H21 117.950 1.50 +L4D CAF CAJ H21 118.489 1.50 +L4D CAX NAT CAJ 118.006 1.50 +L4D N FE NAZ 90.0 5.0 +L4D N FE OAE 90.0 5.0 +L4D N FE NAS 90.0 5.0 +L4D N FE NAT 90.0 5.0 +L4D NAZ FE OAE 90.0 5.0 +L4D NAZ FE NAS 180.0 5.0 +L4D NAZ FE NAT 90.0 5.0 +L4D OAE FE NAS 90.0 5.0 +L4D OAE FE NAT 180.0 5.0 +L4D NAS FE NAT 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +L4D const_0 CAE CAG CAK CAW 0.000 0.0 1 +L4D const_1 CAG CAK CAW CAQ 180.000 0.0 1 +L4D sp3_sp3_1 N CAM CAN NAZ 180.000 10.0 3 +L4D sp3_sp3_2 CAM CAN NAZ CAP -60.000 10.0 3 +L4D sp3_sp3_3 H13 CAP NAZ CAN 180.000 10.0 3 +L4D sp3_sp3_4 CAX CAR NAZ CAN -60.000 10.0 3 +L4D sp2_sp3_1 NAT CAX CAR NAZ -90.000 20.0 6 +L4D const_2 CAH CAL CAX CAR 180.000 0.0 1 +L4D const_3 CAR CAX NAT CAJ 180.000 0.0 1 +L4D const_4 CAF CAH CAL CAX 0.000 0.0 1 +L4D const_5 CAJ CAF CAH CAL 0.000 0.0 1 +L4D const_6 CAI CAE CAG CAK 0.000 0.0 1 +L4D const_7 CAH CAF CAJ NAT 0.000 0.0 1 +L4D const_8 CAF CAJ NAT CAX 0.000 0.0 1 +L4D const_9 CAG CAE CAI NAS 0.000 0.0 1 +L4D const_10 CAE CAI NAS CAW 0.000 0.0 1 +L4D const_11 CAQ CAW NAS CAI 180.000 0.0 1 +L4D sp2_sp3_2 CAK CAW CAQ N -90.000 20.0 6 +L4D sp3_sp3_5 CAW CAQ N CAM -60.000 10.0 3 +L4D sp3_sp3_6 CAN CAM N CA -60.000 10.0 3 +L4D sp3_sp3_7 C CA N CAM 180.000 10.0 3 +L4D sp2_sp3_3 O C CA N 120.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +L4D chir_1 N CA CAQ CAM both +L4D chir_2 NAZ CAR CAN CAP both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +L4D plan-4 FE 0.060 +L4D plan-4 NAS 0.060 +L4D plan-4 CAW 0.060 +L4D plan-4 CAI 0.060 +L4D plan-5 FE 0.060 +L4D plan-5 NAT 0.060 +L4D plan-5 CAX 0.060 +L4D plan-5 CAJ 0.060 +L4D plan-1 CAE 0.020 +L4D plan-1 CAG 0.020 +L4D plan-1 CAI 0.020 +L4D plan-1 CAK 0.020 +L4D plan-1 CAQ 0.020 +L4D plan-1 CAW 0.020 +L4D plan-1 H1 0.020 +L4D plan-1 H2 0.020 +L4D plan-1 H3 0.020 +L4D plan-1 H4 0.020 +L4D plan-1 NAS 0.020 +L4D plan-2 CAF 0.020 +L4D plan-2 CAH 0.020 +L4D plan-2 CAJ 0.020 +L4D plan-2 CAL 0.020 +L4D plan-2 CAR 0.020 +L4D plan-2 CAX 0.020 +L4D plan-2 H18 0.020 +L4D plan-2 H19 0.020 +L4D plan-2 H20 0.020 +L4D plan-2 H21 0.020 +L4D plan-2 NAT 0.020 +L4D plan-3 C 0.020 +L4D plan-3 CA 0.020 +L4D plan-3 O 0.020 +L4D plan-3 OAE 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +L4D ring-1 CAK YES +L4D ring-1 CAG YES +L4D ring-1 CAE YES +L4D ring-1 CAI YES +L4D ring-1 NAS YES +L4D ring-1 CAW YES +L4D ring-2 CAX YES +L4D ring-2 CAL YES +L4D ring-2 CAH YES +L4D ring-2 CAF YES +L4D ring-2 CAJ YES +L4D ring-2 NAT YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +L4D acedrg 311 'dictionary generator' +L4D 'acedrg_database' 12 'data source' +L4D rdkit 2019.09.1 'Chemoinformatics tool' +L4D servalcat 0.4.93 'optimization tool' +L4D metalCoord 0.1.63 'metal coordination analysis' diff --git a/l/L8W.cif b/l/L8W.cif new file mode 100644 index 000000000..6b6c3d232 --- /dev/null +++ b/l/L8W.cif @@ -0,0 +1,577 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +L8W L8W " (+)-JD1" NON-POLYMER 63 37 . + +data_comp_L8W +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +L8W FE FE FE FE 2.00 33.606 10.908 -5.532 +L8W C10 C10 C CR16 0 27.877 16.185 -4.511 +L8W N12 N12 N N 0 29.631 15.570 -2.403 +L8W C13 C13 C CH1 0 30.715 15.183 -1.497 +L8W C15 C15 C C 0 31.868 13.423 -2.977 +L8W C17 C17 C CR5 -1 32.166 12.313 -5.226 +L8W C20 C20 C CR15 0 32.405 11.128 -7.160 +L8W C21 C21 C CR15 0 32.630 12.375 -6.548 +L8W C24 C24 C CR15 -1 34.749 9.250 -5.215 +L8W C26 C26 C CR15 0 35.597 11.346 -5.547 +L8W C01 C01 C CH3 0 25.480 14.636 -1.096 +L8W C02 C02 C CR5 0 26.549 15.230 -0.226 +L8W C03 C03 C CR5 0 27.889 15.693 -0.692 +L8W C04 C04 C C 0 28.413 15.831 -2.070 +L8W C05 C05 C CR6 0 27.585 16.437 -3.172 +L8W C06 C06 C CR16 0 26.609 17.392 -2.894 +L8W C07 C07 C CR16 0 25.872 17.979 -3.903 +L8W C08 C08 C CR6 0 26.151 17.663 -5.210 +L8W C09 C09 C CR16 0 27.142 16.764 -5.526 +L8W CL CL CL CL 0 25.235 18.411 -6.487 +L8W C14 C14 C CH2 0 31.966 14.773 -2.289 +L8W N16 N16 N NH1 0 32.211 13.372 -4.307 +L8W C18 C18 C CR15 0 31.642 11.026 -5.018 +L8W C19 C19 C CR15 0 31.789 10.288 -6.208 +L8W C23 C23 C CR15 0 34.598 9.977 -4.013 +L8W C25 C25 C CR15 0 35.366 10.096 -6.162 +L8W C27 C27 C CR15 0 35.122 11.273 -4.218 +L8W O28 O28 O O 0 31.543 12.416 -2.336 +L8W C29 C29 C CR5 0 30.970 16.324 -0.558 +L8W N30 N30 N NRD5 0 32.084 17.039 -0.357 +L8W N31 N31 N NRD5 0 31.809 17.976 0.644 +L8W C32 C32 C CR5 0 30.572 17.814 1.027 +L8W C33 C33 C CH3 0 29.898 18.623 2.072 +L8W N34 N34 N NR5 0 30.008 16.760 0.328 +L8W C35 C35 C CR5 0 28.682 16.256 0.376 +L8W S36 S36 S S2 0 27.830 15.996 1.851 +L8W C37 C37 C CR5 0 26.413 15.306 1.136 +L8W C38 C38 C CH3 0 25.258 14.903 2.011 +L8W H1 H1 H H 0 28.542 15.557 -4.735 +L8W H4 H4 H H 0 30.422 14.403 -0.964 +L8W HC20 HC20 H H 0 32.626 10.895 -8.044 +L8W HC21 HC21 H H 0 33.031 13.123 -6.959 +L8W HC24 HC24 H H 0 34.485 8.358 -5.358 +L8W HC26 HC26 H H 0 35.997 12.096 -5.951 +L8W H9 H9 H H 0 25.222 13.766 -0.753 +L8W H10 H10 H H 0 25.814 14.532 -2.001 +L8W H11 H11 H H 0 24.706 15.222 -1.104 +L8W H13 H13 H H 0 26.406 17.605 -2.001 +L8W H14 H14 H H 0 25.193 18.594 -3.698 +L8W H15 H15 H H 0 27.324 16.555 -6.422 +L8W H16 H16 H H 0 32.732 14.751 -1.680 +L8W H17 H17 H H 0 32.152 15.464 -2.957 +L8W H18 H18 H H 0 32.518 14.099 -4.670 +L8W HC18 HC18 H H 0 31.257 10.702 -4.222 +L8W HC19 HC19 H H 0 31.526 9.395 -6.343 +L8W HC23 HC23 H H 0 34.216 9.655 -3.216 +L8W HC25 HC25 H H 0 35.586 9.867 -7.048 +L8W HC27 HC27 H H 0 35.150 11.965 -3.582 +L8W H24 H24 H H 0 28.990 18.827 1.793 +L8W H25 H25 H H 0 30.385 19.452 2.208 +L8W H26 H26 H H 0 29.873 18.125 2.905 +L8W H27 H27 H H 0 25.509 14.997 2.940 +L8W H28 H28 H H 0 25.022 13.982 1.836 +L8W H29 H29 H H 0 24.498 15.471 1.824 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +L8W C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|H<1>} +L8W N12 N(CC[5a]C[6a])(CC[5a]CH) +L8W C13 C(C[5a]N[5a]2)(CCHH)(NC)(H) +L8W C15 C(NC[5a]H)(CCHH)(O) +L8W C17 C[5a](C[5a]C[5a]H)2(NCH){2|H<1>} +L8W C20 C[5a](C[5a]C[5a]H)2(H){1|H<1>,1|N<3>} +L8W C21 C[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(H){2|H<1>} +L8W C24 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +L8W C26 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +L8W C01 C(C[5a]C[5a]2)(H)3 +L8W C02 C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3){1|N<3>} +L8W C03 C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]C)(CC[6a]N){1|C<4>,2|C<3>} +L8W C04 C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC) +L8W C05 C[6a](C[6a]C[6a]H)2(CC[5a]N){1|C<3>,2|H<1>} +L8W C06 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|H<1>} +L8W C07 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +L8W C08 C[6a](C[6a]C[6a]H)2(Cl){1|C<3>,2|H<1>} +L8W C09 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +L8W CL Cl(C[6a]C[6a]2) +L8W C14 C(CC[5a]HN)(CNO)(H)2 +L8W N16 N(C[5a]C[5a]2)(CCO)(H) +L8W C18 C[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(H){2|H<1>} +L8W C19 C[5a](C[5a]C[5a]H)2(H){1|H<1>,1|N<3>} +L8W C23 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +L8W C25 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +L8W C27 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +L8W O28 O(CCN) +L8W C29 C[5a](N[5a]C[5a]2)(N[5a]N[5a])(CCHN){1|C<3>,1|C<4>,1|S<2>} +L8W N30 N[5a](C[5a]N[5a]C)(N[5a]C[5a]){1|C<3>,1|C<4>} +L8W N31 N[5a](C[5a]N[5a]C)(N[5a]C[5a]){1|C<3>,1|C<4>} +L8W C32 C[5a](N[5a]C[5a]2)(N[5a]N[5a])(CH3){1|C<3>,1|C<4>,1|S<2>} +L8W C33 C(C[5a]N[5a]2)(H)3 +L8W N34 N[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]C)2{3|C<3>} +L8W C35 C[5a](C[5a]C[5a]C)(N[5a]C[5a]2)(S[5a]C[5a]){2|N<2>,4|C<4>} +L8W S36 S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C){1|C<4>,3|C<3>} +L8W C37 C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3){1|C<3>,1|N<3>} +L8W C38 C(C[5a]C[5a]S[5a])(H)3 +L8W H1 H(C[6a]C[6a]2) +L8W H4 H(CC[5a]CN) +L8W HC20 H(C[5a]C[5a]2) +L8W HC21 H(C[5a]C[5a]2) +L8W HC24 H(C[5a]C[5a]2) +L8W HC26 H(C[5a]C[5a]2) +L8W H9 H(CC[5a]HH) +L8W H10 H(CC[5a]HH) +L8W H11 H(CC[5a]HH) +L8W H13 H(C[6a]C[6a]2) +L8W H14 H(C[6a]C[6a]2) +L8W H15 H(C[6a]C[6a]2) +L8W H16 H(CCCH) +L8W H17 H(CCCH) +L8W H18 H(NC[5a]C) +L8W HC18 H(C[5a]C[5a]2) +L8W HC19 H(C[5a]C[5a]2) +L8W HC23 H(C[5a]C[5a]2) +L8W HC25 H(C[5a]C[5a]2) +L8W HC27 H(C[5a]C[5a]2) +L8W H24 H(CC[5a]HH) +L8W H25 H(CC[5a]HH) +L8W H26 H(CC[5a]HH) +L8W H27 H(CC[5a]HH) +L8W H28 H(CC[5a]HH) +L8W H29 H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +L8W C17 FE SINGLE n 2.04 0.02 2.04 0.02 +L8W C20 FE SINGLE n 2.04 0.02 2.04 0.02 +L8W C21 FE SINGLE n 2.04 0.02 2.04 0.02 +L8W C24 FE SINGLE n 2.04 0.02 2.04 0.02 +L8W C26 FE SINGLE n 2.04 0.02 2.04 0.02 +L8W C18 FE SINGLE n 2.04 0.02 2.04 0.02 +L8W C19 FE SINGLE n 2.04 0.02 2.04 0.02 +L8W FE C23 SINGLE n 2.04 0.02 2.04 0.02 +L8W FE C25 SINGLE n 2.04 0.02 2.04 0.02 +L8W FE C27 SINGLE n 2.04 0.02 2.04 0.02 +L8W C10 C05 DOUBLE y 1.388 0.0100 1.388 0.0100 +L8W C10 C09 SINGLE y 1.381 0.0100 1.381 0.0100 +L8W N12 C13 SINGLE n 1.463 0.0100 1.463 0.0100 +L8W N12 C04 DOUBLE n 1.283 0.0100 1.283 0.0100 +L8W C13 C14 SINGLE n 1.532 0.0100 1.532 0.0100 +L8W C13 C29 SINGLE n 1.495 0.0124 1.495 0.0124 +L8W C15 C14 SINGLE n 1.511 0.0100 1.511 0.0100 +L8W C15 N16 SINGLE n 1.366 0.0100 1.366 0.0100 +L8W C15 O28 DOUBLE n 1.234 0.0150 1.234 0.0150 +L8W C17 C21 SINGLE y 1.390 0.0153 1.390 0.0153 +L8W C17 N16 SINGLE n 1.398 0.0100 1.398 0.0100 +L8W C17 C18 SINGLE y 1.390 0.0153 1.390 0.0153 +L8W C20 C21 DOUBLE y 1.404 0.0200 1.404 0.0200 +L8W C20 C19 SINGLE y 1.411 0.0182 1.411 0.0182 +L8W C24 C23 SINGLE y 1.411 0.0182 1.411 0.0182 +L8W C24 C25 SINGLE y 1.411 0.0182 1.411 0.0182 +L8W C26 C25 DOUBLE y 1.411 0.0182 1.411 0.0182 +L8W C26 C27 SINGLE y 1.411 0.0182 1.411 0.0182 +L8W C01 C02 SINGLE n 1.497 0.0100 1.497 0.0100 +L8W C02 C03 SINGLE y 1.430 0.0200 1.430 0.0200 +L8W C02 C37 DOUBLE y 1.364 0.0109 1.364 0.0109 +L8W C03 C04 SINGLE n 1.470 0.0100 1.470 0.0100 +L8W C03 C35 DOUBLE y 1.413 0.0200 1.413 0.0200 +L8W C04 C05 SINGLE n 1.493 0.0100 1.493 0.0100 +L8W C05 C06 SINGLE y 1.388 0.0100 1.388 0.0100 +L8W C06 C07 DOUBLE y 1.381 0.0100 1.381 0.0100 +L8W C07 C08 SINGLE y 1.376 0.0103 1.376 0.0103 +L8W C08 C09 DOUBLE y 1.376 0.0103 1.376 0.0103 +L8W C08 CL SINGLE n 1.741 0.0126 1.741 0.0126 +L8W C18 C19 DOUBLE y 1.404 0.0200 1.404 0.0200 +L8W C23 C27 DOUBLE y 1.411 0.0182 1.411 0.0182 +L8W C29 N30 DOUBLE y 1.339 0.0200 1.339 0.0200 +L8W C29 N34 SINGLE y 1.375 0.0127 1.375 0.0127 +L8W N30 N31 SINGLE y 1.400 0.0100 1.400 0.0100 +L8W N31 C32 DOUBLE y 1.304 0.0127 1.304 0.0127 +L8W C32 C33 SINGLE n 1.483 0.0100 1.483 0.0100 +L8W C32 N34 SINGLE y 1.378 0.0100 1.378 0.0100 +L8W N34 C35 SINGLE n 1.409 0.0118 1.409 0.0118 +L8W C35 S36 SINGLE y 1.729 0.0100 1.729 0.0100 +L8W S36 C37 SINGLE y 1.738 0.0100 1.738 0.0100 +L8W C37 C38 SINGLE n 1.503 0.0100 1.503 0.0100 +L8W C10 H1 SINGLE n 1.085 0.0150 0.942 0.0169 +L8W C13 H4 SINGLE n 1.092 0.0100 0.989 0.0200 +L8W C20 HC20 SINGLE n 1.085 0.0150 0.941 0.0156 +L8W C21 HC21 SINGLE n 1.085 0.0150 0.943 0.0157 +L8W C24 HC24 SINGLE n 1.085 0.0150 0.941 0.0156 +L8W C26 HC26 SINGLE n 1.085 0.0150 0.941 0.0156 +L8W C01 H9 SINGLE n 1.092 0.0100 0.971 0.0135 +L8W C01 H10 SINGLE n 1.092 0.0100 0.971 0.0135 +L8W C01 H11 SINGLE n 1.092 0.0100 0.971 0.0135 +L8W C06 H13 SINGLE n 1.085 0.0150 0.942 0.0169 +L8W C07 H14 SINGLE n 1.085 0.0150 0.938 0.0164 +L8W C09 H15 SINGLE n 1.085 0.0150 0.938 0.0164 +L8W C14 H16 SINGLE n 1.092 0.0100 0.979 0.0125 +L8W C14 H17 SINGLE n 1.092 0.0100 0.979 0.0125 +L8W N16 H18 SINGLE n 1.013 0.0120 0.866 0.0200 +L8W C18 HC18 SINGLE n 1.085 0.0150 0.943 0.0157 +L8W C19 HC19 SINGLE n 1.085 0.0150 0.941 0.0156 +L8W C23 HC23 SINGLE n 1.085 0.0150 0.941 0.0156 +L8W C25 HC25 SINGLE n 1.085 0.0150 0.941 0.0156 +L8W C27 HC27 SINGLE n 1.085 0.0150 0.941 0.0156 +L8W C33 H24 SINGLE n 1.092 0.0100 0.971 0.0200 +L8W C33 H25 SINGLE n 1.092 0.0100 0.971 0.0200 +L8W C33 H26 SINGLE n 1.092 0.0100 0.971 0.0200 +L8W C38 H27 SINGLE n 1.092 0.0100 0.967 0.0122 +L8W C38 H28 SINGLE n 1.092 0.0100 0.967 0.0122 +L8W C38 H29 SINGLE n 1.092 0.0100 0.967 0.0122 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +L8W C05 C10 C09 120.771 1.50 +L8W C05 C10 H1 119.772 1.50 +L8W C09 C10 H1 119.459 1.50 +L8W C13 N12 C04 120.232 3.00 +L8W N12 C13 C14 109.146 3.00 +L8W N12 C13 C29 111.267 3.00 +L8W N12 C13 H4 108.563 1.50 +L8W C14 C13 C29 110.899 1.50 +L8W C14 C13 H4 108.694 2.60 +L8W C29 C13 H4 108.154 1.50 +L8W C14 C15 N16 114.974 3.00 +L8W C14 C15 O28 121.753 1.50 +L8W N16 C15 O28 123.273 2.42 +L8W C21 C17 N16 126.159 1.50 +L8W C21 C17 C18 107.682 2.33 +L8W N16 C17 C18 126.159 1.50 +L8W C21 C20 C19 108.006 1.50 +L8W C21 C20 HC20 125.997 2.30 +L8W C19 C20 HC20 125.997 2.30 +L8W C17 C21 C20 108.156 1.50 +L8W C17 C21 HC21 126.054 1.75 +L8W C20 C21 HC21 125.786 2.30 +L8W C23 C24 C25 108.000 1.50 +L8W C23 C24 HC24 126.000 2.30 +L8W C25 C24 HC24 126.000 2.30 +L8W C25 C26 C27 108.000 1.50 +L8W C25 C26 HC26 126.000 2.30 +L8W C27 C26 HC26 126.000 2.30 +L8W C02 C01 H9 109.474 1.50 +L8W C02 C01 H10 109.474 1.50 +L8W C02 C01 H11 109.474 1.50 +L8W H9 C01 H10 109.322 1.87 +L8W H9 C01 H11 109.322 1.87 +L8W H10 C01 H11 109.322 1.87 +L8W C01 C02 C03 127.533 3.00 +L8W C01 C02 C37 124.120 1.50 +L8W C03 C02 C37 108.347 3.00 +L8W C02 C03 C04 126.670 3.00 +L8W C02 C03 C35 108.669 3.00 +L8W C04 C03 C35 124.661 3.00 +L8W N12 C04 C03 125.519 1.66 +L8W N12 C04 C05 115.696 1.50 +L8W C03 C04 C05 118.786 2.05 +L8W C10 C05 C04 120.558 1.79 +L8W C10 C05 C06 118.883 1.50 +L8W C04 C05 C06 120.558 1.79 +L8W C05 C06 C07 120.771 1.50 +L8W C05 C06 H13 119.772 1.50 +L8W C07 C06 H13 119.459 1.50 +L8W C06 C07 C08 119.130 1.50 +L8W C06 C07 H14 120.443 1.50 +L8W C08 C07 H14 120.420 1.50 +L8W C07 C08 C09 121.324 1.50 +L8W C07 C08 CL 119.338 1.50 +L8W C09 C08 CL 119.338 1.50 +L8W C10 C09 C08 119.130 1.50 +L8W C10 C09 H15 120.443 1.50 +L8W C08 C09 H15 120.420 1.50 +L8W C13 C14 C15 112.329 2.56 +L8W C13 C14 H16 109.027 1.50 +L8W C13 C14 H17 109.027 1.50 +L8W C15 C14 H16 108.903 1.50 +L8W C15 C14 H17 108.903 1.50 +L8W H16 C14 H17 107.705 2.23 +L8W C15 N16 C17 124.452 3.00 +L8W C15 N16 H18 117.853 1.91 +L8W C17 N16 H18 117.695 3.00 +L8W C17 C18 C19 108.156 1.50 +L8W C17 C18 HC18 126.054 1.75 +L8W C19 C18 HC18 125.786 2.30 +L8W C20 C19 C18 108.006 1.50 +L8W C20 C19 HC19 125.997 2.30 +L8W C18 C19 HC19 125.997 2.30 +L8W C24 C23 C27 108.000 1.50 +L8W C24 C23 HC23 126.000 2.30 +L8W C27 C23 HC23 126.000 2.30 +L8W C24 C25 C26 108.000 1.50 +L8W C24 C25 HC25 126.000 2.30 +L8W C26 C25 HC25 126.000 2.30 +L8W C26 C27 C23 108.000 1.50 +L8W C26 C27 HC27 126.000 2.30 +L8W C23 C27 HC27 126.000 2.30 +L8W C13 C29 N30 127.983 3.00 +L8W C13 C29 N34 123.231 3.00 +L8W N30 C29 N34 108.786 1.50 +L8W C29 N30 N31 107.582 1.50 +L8W N30 N31 C32 107.582 1.50 +L8W N31 C32 C33 126.917 2.04 +L8W N31 C32 N34 108.786 1.50 +L8W C33 C32 N34 124.298 1.50 +L8W C32 C33 H24 109.654 1.50 +L8W C32 C33 H25 109.654 1.50 +L8W C32 C33 H26 109.654 1.50 +L8W H24 C33 H25 109.274 3.00 +L8W H24 C33 H26 109.274 3.00 +L8W H25 C33 H26 109.274 3.00 +L8W C29 N34 C32 107.263 1.50 +L8W C29 N34 C35 126.368 3.00 +L8W C32 N34 C35 126.368 3.00 +L8W C03 C35 N34 126.756 3.00 +L8W C03 C35 S36 110.351 1.50 +L8W N34 C35 S36 122.893 1.50 +L8W C35 S36 C37 101.276 1.50 +L8W C02 C37 S36 111.356 1.50 +L8W C02 C37 C38 128.598 1.50 +L8W S36 C37 C38 120.046 1.87 +L8W C37 C38 H27 109.469 1.50 +L8W C37 C38 H28 109.469 1.50 +L8W C37 C38 H29 109.469 1.50 +L8W H27 C38 H28 109.417 1.50 +L8W H27 C38 H29 109.417 1.50 +L8W H28 C38 H29 109.417 1.50 +L8W C17 FE C20 68.27 0.93 +L8W C17 FE C21 40.58 0.88 +L8W C17 FE C24 158.84 7.43 +L8W C17 FE C18 40.58 0.88 +L8W C17 FE C19 68.27 0.93 +L8W C17 FE C23 123.3 5.63 +L8W C17 FE C25 158.84 7.43 +L8W C17 FE C26 123.3 5.63 +L8W C17 FE C27 108.22 2.6 +L8W C20 FE C21 40.58 0.88 +L8W C20 FE C24 123.3 5.63 +L8W C20 FE C18 68.27 0.93 +L8W C20 FE C19 40.58 0.88 +L8W C20 FE C23 158.84 7.43 +L8W C20 FE C25 108.22 2.6 +L8W C20 FE C26 123.3 5.63 +L8W C20 FE C27 158.84 7.43 +L8W C21 FE C24 158.84 7.43 +L8W C21 FE C18 68.27 0.93 +L8W C21 FE C19 68.27 0.93 +L8W C21 FE C23 158.84 7.43 +L8W C21 FE C25 123.3 5.63 +L8W C21 FE C26 108.22 2.6 +L8W C21 FE C27 123.3 5.63 +L8W C24 FE C18 123.3 5.63 +L8W C24 FE C19 108.22 2.6 +L8W C24 FE C23 40.58 0.88 +L8W C24 FE C25 40.58 0.88 +L8W C24 FE C26 68.27 0.93 +L8W C24 FE C27 68.27 0.93 +L8W C18 FE C19 40.58 0.88 +L8W C18 FE C23 108.22 2.6 +L8W C18 FE C25 158.84 7.43 +L8W C18 FE C26 158.84 7.43 +L8W C18 FE C27 123.3 5.63 +L8W C19 FE C23 123.3 5.63 +L8W C19 FE C25 123.3 5.63 +L8W C19 FE C26 158.84 7.43 +L8W C19 FE C27 158.84 7.43 +L8W C23 FE C25 68.27 0.93 +L8W C23 FE C26 68.27 0.93 +L8W C23 FE C27 40.58 0.88 +L8W C25 FE C26 40.58 0.88 +L8W C25 FE C27 68.27 0.93 +L8W C26 FE C27 40.58 0.88 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +L8W const_0 C04 C05 C10 C09 180.000 0.0 1 +L8W const_1 C08 C09 C10 C05 0.000 0.0 1 +L8W const_2 C01 C02 C03 C04 0.000 0.0 1 +L8W const_3 C01 C02 C37 C38 0.000 0.0 1 +L8W sp2_sp2_1 C02 C03 C04 N12 0.000 5.0 2 +L8W const_4 C04 C03 C35 N34 0.000 0.0 1 +L8W sp2_sp2_2 N12 C04 C05 C10 0.000 5.0 2 +L8W const_5 C04 C05 C06 C07 180.000 0.0 1 +L8W const_6 C05 C06 C07 C08 0.000 0.0 1 +L8W const_7 C06 C07 C08 CL 180.000 0.0 1 +L8W const_8 CL C08 C09 C10 180.000 0.0 1 +L8W sp2_sp2_3 C03 C04 N12 C13 180.000 5.0 2 +L8W sp2_sp3_1 C04 N12 C13 C14 0.000 20.0 6 +L8W const_9 C17 C18 C19 C20 0.000 0.0 1 +L8W const_10 C24 C23 C27 C26 0.000 0.0 1 +L8W const_11 C13 C29 N30 N31 180.000 0.0 1 +L8W const_12 C13 C29 N34 C32 180.000 0.0 1 +L8W const_13 C29 N30 N31 C32 0.000 0.0 1 +L8W const_14 C33 C32 N31 N30 180.000 0.0 1 +L8W sp3_sp3_1 N12 C13 C14 C15 180.000 10.0 3 +L8W sp2_sp3_2 N30 C29 C13 N12 150.000 20.0 6 +L8W sp2_sp3_3 N31 C32 C33 H24 150.000 20.0 6 +L8W const_15 C33 C32 N34 C29 180.000 0.0 1 +L8W sp2_sp2_4 C03 C35 N34 C29 180.000 5.0 2 +L8W const_16 C03 C35 S36 C37 0.000 0.0 1 +L8W const_17 C38 C37 S36 C35 180.000 0.0 1 +L8W sp2_sp3_4 C02 C37 C38 H27 150.000 20.0 6 +L8W sp2_sp3_5 N16 C15 C14 C13 120.000 20.0 6 +L8W sp2_sp2_5 C14 C15 N16 C17 180.000 5.0 2 +L8W sp2_sp2_6 C21 C17 N16 C15 180.000 5.0 2 +L8W const_18 N16 C17 C18 C19 180.000 0.0 1 +L8W const_19 N16 C17 C21 C20 180.000 0.0 1 +L8W const_20 C18 C19 C20 C21 0.000 0.0 1 +L8W const_21 C19 C20 C21 C17 0.000 0.0 1 +L8W const_22 C27 C23 C24 C25 0.000 0.0 1 +L8W const_23 C23 C24 C25 C26 0.000 0.0 1 +L8W const_24 C24 C25 C26 C27 0.000 0.0 1 +L8W const_25 C25 C26 C27 C23 0.000 0.0 1 +L8W sp2_sp3_6 C03 C02 C01 H9 150.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +L8W chir_1 C13 N12 C29 C14 positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +L8W plan-1 C04 0.020 +L8W plan-1 C05 0.020 +L8W plan-1 C06 0.020 +L8W plan-1 C07 0.020 +L8W plan-1 C08 0.020 +L8W plan-1 C09 0.020 +L8W plan-1 C10 0.020 +L8W plan-1 CL 0.020 +L8W plan-1 H1 0.020 +L8W plan-1 H13 0.020 +L8W plan-1 H14 0.020 +L8W plan-1 H15 0.020 +L8W plan-2 C01 0.020 +L8W plan-2 C02 0.020 +L8W plan-2 C03 0.020 +L8W plan-2 C04 0.020 +L8W plan-2 C35 0.020 +L8W plan-2 C37 0.020 +L8W plan-2 C38 0.020 +L8W plan-2 N34 0.020 +L8W plan-2 S36 0.020 +L8W plan-3 C17 0.020 +L8W plan-3 C18 0.020 +L8W plan-3 C19 0.020 +L8W plan-3 C20 0.020 +L8W plan-3 C21 0.020 +L8W plan-3 HC18 0.020 +L8W plan-3 HC19 0.020 +L8W plan-3 HC20 0.020 +L8W plan-3 HC21 0.020 +L8W plan-3 N16 0.020 +L8W plan-4 C23 0.020 +L8W plan-4 C24 0.020 +L8W plan-4 C25 0.020 +L8W plan-4 C26 0.020 +L8W plan-4 C27 0.020 +L8W plan-4 HC23 0.020 +L8W plan-4 HC24 0.020 +L8W plan-4 HC25 0.020 +L8W plan-4 HC26 0.020 +L8W plan-4 HC27 0.020 +L8W plan-5 C13 0.020 +L8W plan-5 C29 0.020 +L8W plan-5 C32 0.020 +L8W plan-5 C33 0.020 +L8W plan-5 C35 0.020 +L8W plan-5 N30 0.020 +L8W plan-5 N31 0.020 +L8W plan-5 N34 0.020 +L8W plan-6 C14 0.020 +L8W plan-6 C15 0.020 +L8W plan-6 N16 0.020 +L8W plan-6 O28 0.020 +L8W plan-7 C03 0.020 +L8W plan-7 C04 0.020 +L8W plan-7 C05 0.020 +L8W plan-7 N12 0.020 +L8W plan-8 C15 0.020 +L8W plan-8 C17 0.020 +L8W plan-8 H18 0.020 +L8W plan-8 N16 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +L8W ring-1 C10 YES +L8W ring-1 C05 YES +L8W ring-1 C06 YES +L8W ring-1 C07 YES +L8W ring-1 C08 YES +L8W ring-1 C09 YES +L8W ring-2 C02 YES +L8W ring-2 C03 YES +L8W ring-2 C35 YES +L8W ring-2 S36 YES +L8W ring-2 C37 YES +L8W ring-3 C17 YES +L8W ring-3 C20 YES +L8W ring-3 C21 YES +L8W ring-3 C18 YES +L8W ring-3 C19 YES +L8W ring-4 C24 YES +L8W ring-4 C26 YES +L8W ring-4 C23 YES +L8W ring-4 C25 YES +L8W ring-4 C27 YES +L8W ring-5 C29 YES +L8W ring-5 N30 YES +L8W ring-5 N31 YES +L8W ring-5 C32 YES +L8W ring-5 N34 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +L8W acedrg 311 'dictionary generator' +L8W 'acedrg_database' 12 'data source' +L8W rdkit 2019.09.1 'Chemoinformatics tool' +L8W servalcat 0.4.93 'optimization tool' +L8W metalCoord 0.1.63 'metal coordination analysis' diff --git a/l/LFH.cif b/l/LFH.cif new file mode 100644 index 000000000..88c8b2b6b --- /dev/null +++ b/l/LFH.cif @@ -0,0 +1,202 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +LFH LFH . NON-POLYMER 21 16 . + +data_comp_LFH +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +LFH FE1 FE1 FE FE 7.00 -9.788 -18.953 23.764 +LFH FE2 FE2 FE FE 9.00 -9.258 -16.631 25.307 +LFH S1 S1 S S1 -1 -11.216 -17.878 25.098 +LFH S2 S2 S S1 -1 -9.385 -16.898 22.995 +LFH O3 O3 O O 0 -7.655 -20.182 22.065 +LFH N4 N4 N NSP 0 -10.288 -21.616 25.098 +LFH O5 O5 O O 0 -7.751 -18.909 25.557 +LFH N6 N6 N NSP 0 -6.438 -15.449 25.197 +LFH O7 O7 O O 0 -9.185 -16.917 28.323 +LFH C3 C3 C C -2 -8.525 -19.681 22.758 +LFH C4 C4 C C -1 -10.081 -20.514 24.546 +LFH C5 C5 C C -2 -8.681 -18.326 25.020 +LFH C6 C6 C C -1 -7.590 -15.931 25.242 +LFH C7 C7 C C -2 -9.215 -16.802 27.109 +LFH C2 C2 C CH2 0 -10.903 -16.259 22.249 +LFH N1 N1 N N31 0 -11.914 -16.007 23.287 +LFH C1 C1 C CH2 0 -12.490 -17.109 24.072 +LFH S S S S -2 -10.246 -14.523 25.430 +LFH H7 H7 H H 0 -11.242 -16.909 21.612 +LFH H8 H8 H H 0 -10.702 -15.430 21.784 +LFH H9 H9 H H 0 -12.593 -15.474 22.944 +LFH H11 H11 H H 0 -13.193 -16.764 24.646 +LFH H12 H12 H H 0 -12.863 -17.777 23.474 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LFH S1 S(CHHN) +LFH S2 S(CHHN) +LFH O3 O(C) +LFH N4 N(C) +LFH O5 O(C) +LFH N6 N(C) +LFH O7 O(C) +LFH C3 C(O) +LFH C4 C(N) +LFH C5 C(O) +LFH C6 C(N) +LFH C7 C(O) +LFH C2 C(NCH)(H)2(S) +LFH N1 N(CHHS)2(H) +LFH C1 C(NCH)(H)2(S) +LFH S S +LFH H7 H(CHNS) +LFH H8 H(CHNS) +LFH H9 H(NCC) +LFH H11 H(CHNS) +LFH H12 H(CHNS) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +LFH FE1 S1 SINGLE n 2.23 0.02 2.23 0.02 +LFH FE1 S2 SINGLE n 2.23 0.02 2.23 0.02 +LFH FE1 C3 SINGLE n 1.77 0.03 1.77 0.03 +LFH FE1 C4 SINGLE n 1.77 0.03 1.77 0.03 +LFH FE1 C5 SINGLE n 1.77 0.03 1.77 0.03 +LFH FE2 S1 SINGLE n 2.33 0.02 2.33 0.02 +LFH FE2 S2 SINGLE n 2.33 0.02 2.33 0.02 +LFH FE2 C5 SINGLE n 1.81 0.02 1.81 0.02 +LFH FE2 C6 SINGLE n 1.81 0.02 1.81 0.02 +LFH FE2 C7 SINGLE n 1.81 0.02 1.81 0.02 +LFH FE2 S SINGLE n 2.33 0.02 2.33 0.02 +LFH S1 C1 SINGLE n 1.804 0.0166 1.804 0.0166 +LFH S2 C2 SINGLE n 1.804 0.0166 1.804 0.0166 +LFH O3 C3 DOUBLE n 1.220 0.0200 1.220 0.0200 +LFH N4 C4 TRIPLE n 1.250 0.0200 1.250 0.0200 +LFH O5 C5 DOUBLE n 1.220 0.0200 1.220 0.0200 +LFH N6 C6 TRIPLE n 1.250 0.0200 1.250 0.0200 +LFH O7 C7 DOUBLE n 1.220 0.0200 1.220 0.0200 +LFH C2 N1 SINGLE n 1.464 0.0154 1.464 0.0154 +LFH N1 C1 SINGLE n 1.464 0.0154 1.464 0.0154 +LFH C2 H7 SINGLE n 1.092 0.0100 0.971 0.0160 +LFH C2 H8 SINGLE n 1.092 0.0100 0.971 0.0160 +LFH N1 H9 SINGLE n 1.018 0.0520 0.927 0.0200 +LFH C1 H11 SINGLE n 1.092 0.0100 0.971 0.0160 +LFH C1 H12 SINGLE n 1.092 0.0100 0.971 0.0160 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +LFH FE1 S1 FE2 109.47 5.0 +LFH FE1 S1 C1 109.47 5.0 +LFH FE1 S2 FE2 109.47 5.0 +LFH FE1 S2 C2 109.47 5.0 +LFH FE1 C3 O3 180.00 5.0 +LFH FE1 C4 N4 180.00 5.0 +LFH FE1 C5 FE2 120.00 5.0 +LFH FE1 C5 O5 120.00 5.0 +LFH FE2 S1 C1 109.47 5.0 +LFH FE2 S2 C2 109.47 5.0 +LFH FE2 C5 O5 120.00 5.0 +LFH FE2 C6 N6 180.00 5.0 +LFH FE2 C7 O7 180.00 5.0 +LFH S2 C2 N1 109.827 1.58 +LFH S2 C2 H7 109.084 1.50 +LFH S2 C2 H8 109.084 1.50 +LFH N1 C2 H7 109.540 1.50 +LFH N1 C2 H8 109.540 1.50 +LFH H7 C2 H8 109.363 2.15 +LFH C2 N1 C1 116.965 3.00 +LFH C2 N1 H9 110.745 3.00 +LFH C1 N1 H9 110.745 3.00 +LFH S1 C1 N1 109.827 1.58 +LFH S1 C1 H11 109.084 1.50 +LFH S1 C1 H12 109.084 1.50 +LFH N1 C1 H11 109.540 1.50 +LFH N1 C1 H12 109.540 1.50 +LFH H11 C1 H12 109.363 2.15 +LFH S1 FE1 S2 90.0 5.0 +LFH S1 FE1 C3 180.0 5.0 +LFH S1 FE1 C4 90.0 5.0 +LFH S1 FE1 C5 90.0 5.0 +LFH S2 FE1 C3 90.0 5.0 +LFH S2 FE1 C4 180.0 5.0 +LFH S2 FE1 C5 90.0 5.0 +LFH C3 FE1 C4 90.0 5.0 +LFH C3 FE1 C5 90.0 5.0 +LFH C4 FE1 C5 90.0 5.0 +LFH S1 FE2 S2 83.1 7.87 +LFH S1 FE2 C5 91.96 4.38 +LFH S1 FE2 C6 170.94 5.13 +LFH S1 FE2 C7 91.96 4.38 +LFH S1 FE2 S 83.1 7.87 +LFH S2 FE2 C5 91.96 4.38 +LFH S2 FE2 C6 91.96 4.38 +LFH S2 FE2 C7 170.94 5.13 +LFH S2 FE2 S 83.1 7.87 +LFH C5 FE2 C6 92.71 2.21 +LFH C5 FE2 C7 92.71 2.21 +LFH C5 FE2 S 170.94 5.13 +LFH C6 FE2 C7 92.71 2.21 +LFH C6 FE2 S 91.96 4.38 +LFH C7 FE2 S 91.96 4.38 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +LFH sp3_sp3_1 S2 C2 N1 C1 -60.000 10.0 3 +LFH sp3_sp3_2 S1 C1 N1 C2 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +LFH chir_1 N1 C2 C1 H9 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LFH acedrg 311 'dictionary generator' +LFH 'acedrg_database' 12 'data source' +LFH rdkit 2019.09.1 'Chemoinformatics tool' +LFH servalcat 0.4.93 'optimization tool' +LFH metalCoord 0.1.63 'metal coordination analysis' diff --git a/l/LHW.cif b/l/LHW.cif new file mode 100644 index 000000000..8a4e8d6de --- /dev/null +++ b/l/LHW.cif @@ -0,0 +1,435 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +LHW LHW "MO(10)-O(35) Cluster" NON-POLYMER 51 35 . + +data_comp_LHW +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +LHW MO1 MO1 MO MO 10.00 46.588 -37.686 -59.002 +LHW MO9 MO9 MO MO 11.00 48.699 -35.944 -59.757 +LHW MO2 MO2 MO MO 10.00 44.960 -36.479 -60.857 +LHW MO4 MO4 MO MO 9.00 46.062 -34.904 -58.777 +LHW MO8 MO8 MO MO 11.00 47.170 -34.770 -61.574 +LHW MO3 MO3 MO MO 10.00 44.656 -33.616 -61.276 +LHW MO5 MO5 MO MO 10.00 45.805 -32.275 -59.073 +LHW MOA MOA MO MO 11.00 48.411 -33.270 -59.687 +LHW MO6 MO6 MO MO 10.00 47.627 -33.625 -56.964 +LHW MO7 MO7 MO MO 10.00 48.222 -36.384 -57.026 +LHW O11 O11 O O -1 47.267 -39.248 -59.014 +LHW O12 O12 O O -1 45.416 -38.263 -57.910 +LHW O13 O13 O O -2 48.057 -37.516 -59.840 +LHW O14 O14 O O -2 45.507 -36.392 -59.248 +LHW O21 O21 O O -1 43.620 -37.200 -60.088 +LHW O22 O22 O O -1 44.689 -37.241 -62.356 +LHW O23 O23 O O -2 46.324 -36.224 -61.839 +LHW O24 O24 O O -2 44.072 -35.194 -61.536 +LHW O25 O25 O O -2 45.719 -37.945 -60.444 +LHW O31 O31 O O -1 43.151 -33.125 -60.649 +LHW O32 O32 O O -2 45.218 -32.127 -60.668 +LHW O33 O33 O O -2 45.039 -33.696 -59.625 +LHW O34 O34 O O -1 44.204 -32.918 -62.761 +LHW O41 O41 O O -1 44.848 -34.546 -57.451 +LHW O51 O51 O O -1 46.228 -30.635 -58.886 +LHW O52 O52 O O -1 44.408 -31.742 -58.258 +LHW O53 O53 O O -2 47.252 -32.053 -59.938 +LHW O61 O61 O O -2 46.756 -32.311 -57.646 +LHW O62 O62 O O -1 46.873 -33.712 -55.441 +LHW O63 O63 O O -1 48.718 -32.558 -56.206 +LHW O64 O64 O O -2 48.738 -34.839 -56.520 +LHW O71 O71 O O -1 49.545 -37.177 -56.310 +LHW O72 O72 O O -1 47.670 -36.628 -55.433 +LHW O73 O73 O O -2 47.297 -37.746 -57.457 +LHW O74 O74 O O -2 47.053 -35.189 -57.314 +LHW O81 O81 O O -1 47.694 -34.645 -63.190 +LHW O82 O82 O O -2 46.090 -33.610 -62.180 +LHW O83 O83 O O -2 48.481 -35.836 -61.437 +LHW O91 O91 O O -2 49.574 -34.493 -59.886 +LHW O92 O92 O O -2 47.530 -34.709 -59.905 +LHW O93 O93 O O -1 50.251 -36.630 -59.912 +LHW O94 O94 O O -1 49.700 -32.167 -59.822 +LHW O1 O1 O O -2 48.331 -33.547 -61.362 +LHW O2 O2 O O -2 49.399 -36.192 -58.232 +LHW O3 O3 O O -2 48.880 -33.263 -58.055 +LHW H1 H1 H H 0 46.714 -39.842 -59.316 +LHW H2 H2 H H 0 44.855 -38.792 -58.303 +LHW H3 H3 H H 0 42.862 -36.906 -60.387 +LHW H4 H4 H H 0 43.854 -37.432 -62.487 +LHW H5 H5 H H 0 42.483 -33.424 -61.114 +LHW H6 H6 H H 0 43.666 -33.442 -63.192 +LHW H7 H7 H H 0 44.082 -34.891 -57.660 +LHW H8 H8 H H 0 45.820 -30.122 -59.453 +LHW H9 H9 H H 0 43.872 -31.316 -58.788 +LHW H10 H10 H H 0 46.145 -33.242 -55.448 +LHW H11 H11 H H 0 48.338 -31.840 -55.903 +LHW H12 H12 H H 0 49.553 -38.013 -56.538 +LHW H13 H13 H H 0 46.806 -36.602 -55.373 +LHW H14 H14 H H 0 47.210 -35.102 -63.746 +LHW H15 H15 H H 0 50.327 -37.140 -60.609 +LHW H16 H16 H H 0 49.592 -31.640 -60.501 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LHW O11 O(H) +LHW O12 O(H) +LHW O13 O +LHW O14 O +LHW O21 O(H) +LHW O22 O(H) +LHW O23 O +LHW O24 O +LHW O25 O +LHW O31 O(H) +LHW O32 O +LHW O33 O +LHW O34 O(H) +LHW O41 O(H) +LHW O51 O(H) +LHW O52 O(H) +LHW O53 O +LHW O61 O +LHW O62 O(H) +LHW O63 O(H) +LHW O64 O +LHW O71 O(H) +LHW O72 O(H) +LHW O73 O +LHW O74 O +LHW O81 O(H) +LHW O82 O +LHW O83 O +LHW O91 O +LHW O92 O +LHW O93 O(H) +LHW O94 O(H) +LHW O1 O +LHW O2 O +LHW O3 O +LHW H1 H(O) +LHW H2 H(O) +LHW H3 H(O) +LHW H4 H(O) +LHW H5 H(O) +LHW H6 H(O) +LHW H7 H(O) +LHW H8 H(O) +LHW H9 H(O) +LHW H10 H(O) +LHW H11 H(O) +LHW H12 H(O) +LHW H13 H(O) +LHW H14 H(O) +LHW H15 H(O) +LHW H16 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +LHW O11 MO1 SINGLE n 1.7 0.02 1.7 0.02 +LHW O12 MO1 SINGLE n 1.7 0.02 1.7 0.02 +LHW O13 MO1 SINGLE n 1.7 0.02 1.7 0.02 +LHW O13 MO9 SINGLE n 1.7 0.02 1.7 0.02 +LHW O14 MO1 SINGLE n 1.7 0.02 1.7 0.02 +LHW O14 MO2 SINGLE n 1.7 0.02 1.7 0.02 +LHW O14 MO4 SINGLE n 1.66 0.03 1.66 0.03 +LHW O21 MO2 SINGLE n 1.7 0.02 1.7 0.02 +LHW O22 MO2 SINGLE n 1.7 0.02 1.7 0.02 +LHW O23 MO2 SINGLE n 1.7 0.02 1.7 0.02 +LHW O23 MO8 SINGLE n 1.7 0.02 1.7 0.02 +LHW O24 MO2 SINGLE n 1.7 0.02 1.7 0.02 +LHW O24 MO3 SINGLE n 1.7 0.02 1.7 0.02 +LHW O25 MO1 SINGLE n 1.7 0.02 1.7 0.02 +LHW O25 MO2 SINGLE n 1.7 0.02 1.7 0.02 +LHW O31 MO3 SINGLE n 1.7 0.02 1.7 0.02 +LHW O32 MO3 SINGLE n 1.7 0.02 1.7 0.02 +LHW O32 MO5 SINGLE n 1.7 0.02 1.7 0.02 +LHW O33 MO3 SINGLE n 1.7 0.02 1.7 0.02 +LHW O33 MO4 SINGLE n 1.83 0.04 1.83 0.04 +LHW O33 MO5 SINGLE n 1.7 0.02 1.7 0.02 +LHW O34 MO3 SINGLE n 1.7 0.02 1.7 0.02 +LHW O41 MO4 SINGLE n 1.83 0.04 1.83 0.04 +LHW O51 MO5 SINGLE n 1.7 0.02 1.7 0.02 +LHW O52 MO5 SINGLE n 1.7 0.02 1.7 0.02 +LHW O53 MOA SINGLE n 1.7 0.02 1.7 0.02 +LHW O53 MO5 SINGLE n 1.7 0.02 1.7 0.02 +LHW O61 MO5 SINGLE n 1.7 0.02 1.7 0.02 +LHW O61 MO6 SINGLE n 1.7 0.02 1.7 0.02 +LHW O62 MO6 SINGLE n 1.7 0.02 1.7 0.02 +LHW O63 MO6 SINGLE n 1.7 0.02 1.7 0.02 +LHW O64 MO6 SINGLE n 1.7 0.02 1.7 0.02 +LHW O64 MO7 SINGLE n 1.7 0.02 1.7 0.02 +LHW O71 MO7 SINGLE n 1.7 0.02 1.7 0.02 +LHW O72 MO7 SINGLE n 1.7 0.02 1.7 0.02 +LHW O73 MO1 SINGLE n 1.7 0.02 1.7 0.02 +LHW O73 MO7 SINGLE n 1.7 0.02 1.7 0.02 +LHW O74 MO4 SINGLE n 1.83 0.04 1.83 0.04 +LHW O74 MO6 SINGLE n 1.7 0.02 1.7 0.02 +LHW O74 MO7 SINGLE n 1.7 0.02 1.7 0.02 +LHW O81 MO8 SINGLE n 1.7 0.02 1.7 0.02 +LHW O82 MO3 SINGLE n 1.7 0.02 1.7 0.02 +LHW O82 MO8 SINGLE n 1.7 0.02 1.7 0.02 +LHW O83 MO8 SINGLE n 1.7 0.02 1.7 0.02 +LHW O83 MO9 SINGLE n 1.7 0.02 1.7 0.02 +LHW O91 MOA SINGLE n 1.7 0.02 1.7 0.02 +LHW O91 MO9 SINGLE n 1.7 0.02 1.7 0.02 +LHW O92 MOA SINGLE n 1.7 0.02 1.7 0.02 +LHW O92 MO4 SINGLE n 1.83 0.04 1.83 0.04 +LHW O92 MO8 SINGLE n 1.7 0.02 1.7 0.02 +LHW O92 MO9 SINGLE n 1.7 0.02 1.7 0.02 +LHW O93 MO9 SINGLE n 1.7 0.02 1.7 0.02 +LHW O94 MOA SINGLE n 1.7 0.02 1.7 0.02 +LHW MOA O1 SINGLE n 1.7 0.02 1.7 0.02 +LHW MOA O3 SINGLE n 1.7 0.02 1.7 0.02 +LHW MO6 O3 SINGLE n 1.7 0.02 1.7 0.02 +LHW MO7 O2 SINGLE n 1.7 0.02 1.7 0.02 +LHW MO8 O1 SINGLE n 1.7 0.02 1.7 0.02 +LHW MO9 O2 SINGLE n 1.7 0.02 1.7 0.02 +LHW O11 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +LHW O12 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +LHW O21 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +LHW O22 H4 SINGLE n 0.972 0.0180 0.866 0.0200 +LHW O31 H5 SINGLE n 0.972 0.0180 0.866 0.0200 +LHW O34 H6 SINGLE n 0.972 0.0180 0.866 0.0200 +LHW O41 H7 SINGLE n 0.972 0.0180 0.866 0.0200 +LHW O51 H8 SINGLE n 0.972 0.0180 0.866 0.0200 +LHW O52 H9 SINGLE n 0.972 0.0180 0.866 0.0200 +LHW O62 H10 SINGLE n 0.972 0.0180 0.866 0.0200 +LHW O63 H11 SINGLE n 0.972 0.0180 0.866 0.0200 +LHW O71 H12 SINGLE n 0.972 0.0180 0.866 0.0200 +LHW O72 H13 SINGLE n 0.972 0.0180 0.866 0.0200 +LHW O81 H14 SINGLE n 0.972 0.0180 0.866 0.0200 +LHW O93 H15 SINGLE n 0.972 0.0180 0.866 0.0200 +LHW O94 H16 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +LHW MO1 O11 H1 109.47 5.0 +LHW MO1 O12 H2 109.47 5.0 +LHW MO1 O13 MO9 109.47 5.0 +LHW MO1 O14 MO2 109.47 5.0 +LHW MO1 O14 MO4 109.47 5.0 +LHW MO1 O25 MO2 109.47 5.0 +LHW MO1 O73 MO7 109.47 5.0 +LHW MO9 O83 MO8 109.47 5.0 +LHW MO9 O91 MOA 109.47 5.0 +LHW MO9 O92 MOA 109.47 5.0 +LHW MO9 O92 MO4 109.47 5.0 +LHW MO9 O92 MO8 109.47 5.0 +LHW MO9 O93 H15 109.47 5.0 +LHW MO9 O2 MO7 109.47 5.0 +LHW MO2 O14 MO4 109.47 5.0 +LHW MO2 O21 H3 109.47 5.0 +LHW MO2 O22 H4 109.47 5.0 +LHW MO2 O23 MO8 109.47 5.0 +LHW MO2 O24 MO3 109.47 5.0 +LHW MO4 O33 MO3 109.47 5.0 +LHW MO4 O33 MO5 109.47 5.0 +LHW MO4 O41 H7 109.47 5.0 +LHW MO4 O74 MO6 109.47 5.0 +LHW MO4 O74 MO7 109.47 5.0 +LHW MO4 O92 MOA 109.47 5.0 +LHW MO4 O92 MO8 109.47 5.0 +LHW MO8 O81 H14 109.47 5.0 +LHW MO8 O82 MO3 109.47 5.0 +LHW MO8 O92 MOA 109.47 5.0 +LHW MO8 O1 MOA 109.47 5.0 +LHW MO3 O31 H5 109.47 5.0 +LHW MO3 O32 MO5 109.47 5.0 +LHW MO3 O33 MO5 109.47 5.0 +LHW MO3 O34 H6 109.47 5.0 +LHW MO5 O51 H8 109.47 5.0 +LHW MO5 O52 H9 109.47 5.0 +LHW MO5 O53 MOA 109.47 5.0 +LHW MO5 O61 MO6 109.47 5.0 +LHW MOA O94 H16 109.47 5.0 +LHW MOA O3 MO6 109.47 5.0 +LHW MO6 O62 H10 109.47 5.0 +LHW MO6 O63 H11 109.47 5.0 +LHW MO6 O64 MO7 109.47 5.0 +LHW MO6 O74 MO7 109.47 5.0 +LHW MO7 O71 H12 109.47 5.0 +LHW MO7 O72 H13 109.47 5.0 +LHW O12 MO1 O14 89.15 11.04 +LHW O12 MO1 O25 89.15 11.04 +LHW O12 MO1 O11 89.15 11.04 +LHW O12 MO1 O13 159.72 8.66 +LHW O12 MO1 O73 89.15 11.04 +LHW O14 MO1 O25 89.15 11.04 +LHW O14 MO1 O11 159.72 8.66 +LHW O14 MO1 O13 89.15 11.04 +LHW O14 MO1 O73 89.15 11.04 +LHW O25 MO1 O11 89.15 11.04 +LHW O25 MO1 O13 89.15 11.04 +LHW O25 MO1 O73 159.72 8.66 +LHW O11 MO1 O13 89.15 11.04 +LHW O11 MO1 O73 89.15 11.04 +LHW O13 MO1 O73 89.15 11.04 +LHW O22 MO2 O23 89.15 11.01 +LHW O22 MO2 O24 89.15 11.01 +LHW O22 MO2 O14 159.78 8.63 +LHW O22 MO2 O21 89.15 11.01 +LHW O22 MO2 O25 89.15 11.01 +LHW O23 MO2 O24 89.15 11.01 +LHW O23 MO2 O14 89.15 11.01 +LHW O23 MO2 O21 159.78 8.63 +LHW O23 MO2 O25 89.15 11.01 +LHW O24 MO2 O14 89.15 11.01 +LHW O24 MO2 O21 89.15 11.01 +LHW O24 MO2 O25 159.72 8.48 +LHW O14 MO2 O21 89.15 11.01 +LHW O14 MO2 O25 89.15 11.01 +LHW O21 MO2 O25 89.15 11.01 +LHW O24 MO3 O34 89.15 11.03 +LHW O24 MO3 O82 89.15 11.03 +LHW O24 MO3 O31 89.15 11.03 +LHW O24 MO3 O32 159.64 8.45 +LHW O24 MO3 O33 89.15 11.03 +LHW O34 MO3 O82 89.15 11.03 +LHW O34 MO3 O31 89.15 11.03 +LHW O34 MO3 O32 89.15 11.03 +LHW O34 MO3 O33 159.64 8.45 +LHW O82 MO3 O31 159.64 8.45 +LHW O82 MO3 O32 89.15 11.03 +LHW O82 MO3 O33 89.15 11.03 +LHW O31 MO3 O32 89.15 11.03 +LHW O31 MO3 O33 89.15 11.03 +LHW O32 MO3 O33 89.15 11.03 +LHW O14 MO4 O33 101.55 2.5 +LHW O14 MO4 O41 101.55 2.5 +LHW O14 MO4 O74 101.55 2.5 +LHW O14 MO4 O92 101.55 2.5 +LHW O33 MO4 O41 87.62 5.08 +LHW O33 MO4 O74 155.58 3.28 +LHW O33 MO4 O92 87.62 5.08 +LHW O41 MO4 O74 87.62 5.08 +LHW O41 MO4 O92 155.58 3.28 +LHW O74 MO4 O92 87.62 5.08 +LHW O32 MO5 O33 89.16 11.0 +LHW O32 MO5 O53 89.16 11.0 +LHW O32 MO5 O61 159.78 8.58 +LHW O32 MO5 O52 89.16 11.0 +LHW O32 MO5 O51 89.16 11.0 +LHW O33 MO5 O53 89.16 11.0 +LHW O33 MO5 O61 89.16 11.0 +LHW O33 MO5 O52 89.16 11.0 +LHW O33 MO5 O51 159.72 8.44 +LHW O53 MO5 O61 89.16 11.0 +LHW O53 MO5 O52 159.72 8.44 +LHW O53 MO5 O51 89.16 11.0 +LHW O61 MO5 O52 89.16 11.0 +LHW O61 MO5 O51 89.16 11.0 +LHW O52 MO5 O51 89.16 11.0 +LHW O61 MO6 O74 89.16 11.0 +LHW O61 MO6 O3 89.16 11.0 +LHW O61 MO6 O62 89.16 11.0 +LHW O61 MO6 O63 89.16 11.0 +LHW O61 MO6 O64 159.83 8.75 +LHW O74 MO6 O3 89.16 11.0 +LHW O74 MO6 O62 89.16 11.0 +LHW O74 MO6 O63 159.83 8.75 +LHW O74 MO6 O64 89.16 11.0 +LHW O3 MO6 O62 159.83 8.75 +LHW O3 MO6 O63 89.16 11.0 +LHW O3 MO6 O64 89.16 11.0 +LHW O62 MO6 O63 89.16 11.0 +LHW O62 MO6 O64 89.16 11.0 +LHW O63 MO6 O64 89.16 11.0 +LHW O71 MO7 O73 89.15 11.03 +LHW O71 MO7 O2 89.15 11.03 +LHW O71 MO7 O74 159.73 8.68 +LHW O71 MO7 O72 89.15 11.03 +LHW O71 MO7 O64 89.15 11.03 +LHW O73 MO7 O2 89.15 11.03 +LHW O73 MO7 O74 89.15 11.03 +LHW O73 MO7 O72 89.15 11.03 +LHW O73 MO7 O64 159.73 8.68 +LHW O2 MO7 O74 89.15 11.03 +LHW O2 MO7 O72 159.67 8.52 +LHW O2 MO7 O64 89.15 11.03 +LHW O74 MO7 O72 89.15 11.03 +LHW O74 MO7 O64 89.15 11.03 +LHW O72 MO7 O64 89.15 11.03 +LHW O23 MO8 O83 89.15 11.0 +LHW O23 MO8 O82 89.15 11.0 +LHW O23 MO8 O81 89.15 11.0 +LHW O23 MO8 O1 159.72 8.43 +LHW O23 MO8 O92 89.15 11.0 +LHW O83 MO8 O82 159.77 8.57 +LHW O83 MO8 O81 89.15 11.0 +LHW O83 MO8 O1 89.15 11.0 +LHW O83 MO8 O92 89.15 11.0 +LHW O82 MO8 O81 89.15 11.0 +LHW O82 MO8 O1 89.15 11.0 +LHW O82 MO8 O92 89.15 11.0 +LHW O81 MO8 O1 89.15 11.0 +LHW O81 MO8 O92 159.77 8.57 +LHW O1 MO8 O92 89.15 11.0 +LHW O83 MO9 O13 89.15 11.03 +LHW O83 MO9 O93 89.15 11.03 +LHW O83 MO9 O2 159.7 8.57 +LHW O83 MO9 O91 89.15 11.03 +LHW O83 MO9 O92 89.15 11.03 +LHW O13 MO9 O93 89.15 11.03 +LHW O13 MO9 O2 89.15 11.03 +LHW O13 MO9 O91 159.64 8.43 +LHW O13 MO9 O92 89.15 11.03 +LHW O93 MO9 O2 89.15 11.03 +LHW O93 MO9 O91 89.15 11.03 +LHW O93 MO9 O92 159.7 8.57 +LHW O2 MO9 O91 89.15 11.03 +LHW O2 MO9 O92 89.15 11.03 +LHW O91 MO9 O92 89.15 11.03 +LHW O53 MOA O1 89.16 11.0 +LHW O53 MOA O91 159.81 8.71 +LHW O53 MOA O92 89.16 11.0 +LHW O53 MOA O3 89.16 11.0 +LHW O53 MOA O94 89.16 11.0 +LHW O1 MOA O91 89.16 11.0 +LHW O1 MOA O92 89.16 11.0 +LHW O1 MOA O3 159.75 8.55 +LHW O1 MOA O94 89.16 11.0 +LHW O91 MOA O92 89.16 11.0 +LHW O91 MOA O3 89.16 11.0 +LHW O91 MOA O94 89.16 11.0 +LHW O92 MOA O3 89.16 11.0 +LHW O92 MOA O94 159.75 8.55 +LHW O3 MOA O94 89.16 11.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LHW acedrg 311 'dictionary generator' +LHW 'acedrg_database' 12 'data source' +LHW rdkit 2019.09.1 'Chemoinformatics tool' +LHW servalcat 0.4.93 'optimization tool' +LHW metalCoord 0.1.63 'metal coordination analysis' diff --git a/l/LJB.cif b/l/LJB.cif new file mode 100644 index 000000000..c93b96f0c --- /dev/null +++ b/l/LJB.cif @@ -0,0 +1,339 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +LJB LJB "MO(8)-O(26) Cluster" NON-POLYMER 41 26 . + +data_comp_LJB +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +LJB MO1 MO1 MO MO 10.00 -10.259 -42.787 -18.732 +LJB MO2 MO2 MO MO 9.00 -9.492 -45.283 -18.133 +LJB MO4 MO4 MO MO 9.00 -9.707 -43.389 -15.832 +LJB MO7 MO7 MO MO 10.00 -9.411 -40.816 -17.220 +LJB MO8 MO8 MO MO 7.00 -7.615 -43.083 -17.491 +LJB MO3 MO3 MO MO 8.00 -7.591 -45.646 -16.120 +LJB MO5 MO5 MO MO 10.00 -7.082 -43.868 -14.638 +LJB MO6 MO6 MO MO 10.00 -7.426 -41.206 -15.058 +LJB O11 O11 O O -1 -11.871 -43.018 -19.226 +LJB O12 O12 O O -1 -9.957 -41.979 -20.198 +LJB O13 O13 O O -2 -10.223 -43.907 -17.451 +LJB O14 O14 O O -2 -8.813 -42.031 -18.254 +LJB O21 O21 O O -1 -8.755 -46.292 -19.288 +LJB O22 O22 O O -1 -10.857 -45.839 -18.985 +LJB O23 O23 O O -1 -9.974 -46.451 -16.992 +LJB O24 O24 O O -2 -7.915 -44.804 -17.710 +LJB O25 O25 O O -2 -9.494 -44.149 -19.395 +LJB O31 O31 O O -1 -7.001 -47.150 -16.995 +LJB O32 O32 O O -1 -7.885 -46.875 -14.786 +LJB O33 O33 O O -2 -6.202 -44.945 -15.636 +LJB O34 O34 O O -2 -8.586 -44.544 -15.092 +LJB O41 O41 O O -1 -11.150 -43.449 -14.843 +LJB O51 O51 O O -1 -6.963 -44.620 -13.116 +LJB O52 O52 O O -1 -5.386 -43.811 -14.484 +LJB O53 O53 O O -2 -7.812 -42.839 -15.786 +LJB O61 O61 O O -1 -7.675 -39.844 -13.862 +LJB O62 O62 O O -1 -5.801 -41.060 -15.366 +LJB O63 O63 O O -2 -7.442 -42.461 -13.743 +LJB O64 O64 O O -2 -8.089 -40.148 -16.398 +LJB O71 O71 O O -1 -10.387 -39.884 -16.183 +LJB O72 O72 O O -1 -9.257 -39.622 -18.421 +LJB O73 O73 O O -2 -10.847 -41.586 -17.689 +LJB O74 O74 O O -2 -9.186 -41.704 -15.791 +LJB O81 O81 O O -1 -5.994 -42.658 -17.997 +LJB H1 H1 H H 0 -12.339 -43.335 -18.571 +LJB H2 H2 H H 0 -10.496 -41.308 -20.293 +LJB H3 H3 H H 0 -8.779 -47.120 -19.034 +LJB H4 H4 H H 0 -11.591 -45.613 -18.586 +LJB H5 H5 H H 0 -10.585 -46.126 -16.471 +LJB H6 H6 H H 0 -7.621 -47.753 -17.041 +LJB H7 H7 H H 0 -8.734 -46.958 -14.639 +LJB H8 H8 H H 0 -11.848 -43.484 -15.353 +LJB H9 H9 H H 0 -7.754 -44.711 -12.775 +LJB H10 H10 H H 0 -5.134 -43.223 -13.899 +LJB H11 H11 H H 0 -8.521 -39.750 -13.704 +LJB H12 H12 H H 0 -5.686 -40.690 -16.140 +LJB H13 H13 H H 0 -10.925 -39.374 -16.632 +LJB H14 H14 H H 0 -10.014 -39.500 -18.822 +LJB H15 H15 H H 0 -6.034 -42.056 -18.618 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LJB O11 O(H) +LJB O12 O(H) +LJB O13 O +LJB O14 O +LJB O21 O(H) +LJB O22 O(H) +LJB O23 O(H) +LJB O24 O +LJB O25 O +LJB O31 O(H) +LJB O32 O(H) +LJB O33 O +LJB O34 O +LJB O41 O(H) +LJB O51 O(H) +LJB O52 O(H) +LJB O53 O +LJB O61 O(H) +LJB O62 O(H) +LJB O63 O +LJB O64 O +LJB O71 O(H) +LJB O72 O(H) +LJB O73 O +LJB O74 O +LJB O81 O(H) +LJB H1 H(O) +LJB H2 H(O) +LJB H3 H(O) +LJB H4 H(O) +LJB H5 H(O) +LJB H6 H(O) +LJB H7 H(O) +LJB H8 H(O) +LJB H9 H(O) +LJB H10 H(O) +LJB H11 H(O) +LJB H12 H(O) +LJB H13 H(O) +LJB H14 H(O) +LJB H15 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +LJB O11 MO1 SINGLE n 1.7 0.02 1.7 0.02 +LJB O12 MO1 SINGLE n 1.7 0.02 1.7 0.02 +LJB O13 MO1 SINGLE n 1.7 0.02 1.7 0.02 +LJB O13 MO2 SINGLE n 1.7 0.02 1.7 0.02 +LJB O13 MO4 SINGLE n 1.75 0.03 1.75 0.03 +LJB O14 MO1 SINGLE n 1.7 0.02 1.7 0.02 +LJB O14 MO7 SINGLE n 1.7 0.02 1.7 0.02 +LJB O14 MO8 SINGLE n 1.75 0.03 1.75 0.03 +LJB O21 MO2 SINGLE n 1.7 0.02 1.7 0.02 +LJB O22 MO2 SINGLE n 1.7 0.02 1.7 0.02 +LJB O23 MO2 SINGLE n 1.7 0.02 1.7 0.02 +LJB O24 MO2 SINGLE n 1.7 0.02 1.7 0.02 +LJB O24 MO3 SINGLE n 1.83 0.04 1.83 0.04 +LJB O24 MO8 SINGLE n 1.75 0.03 1.75 0.03 +LJB O25 MO1 SINGLE n 1.7 0.02 1.7 0.02 +LJB O25 MO2 SINGLE n 1.7 0.02 1.7 0.02 +LJB O31 MO3 SINGLE n 1.83 0.04 1.83 0.04 +LJB O32 MO3 SINGLE n 1.83 0.04 1.83 0.04 +LJB O33 MO3 SINGLE n 1.66 0.03 1.66 0.03 +LJB O33 MO5 SINGLE n 1.7 0.02 1.7 0.02 +LJB O34 MO3 SINGLE n 1.83 0.04 1.83 0.04 +LJB O34 MO4 SINGLE n 1.75 0.03 1.75 0.03 +LJB O34 MO5 SINGLE n 1.7 0.02 1.7 0.02 +LJB O41 MO4 SINGLE n 1.75 0.03 1.75 0.03 +LJB O51 MO5 SINGLE n 1.7 0.02 1.7 0.02 +LJB O52 MO5 SINGLE n 1.7 0.02 1.7 0.02 +LJB O53 MO4 SINGLE n 1.970 0.04 1.970 0.04 +LJB O53 MO5 SINGLE n 1.7 0.02 1.7 0.02 +LJB O53 MO6 SINGLE n 1.83 0.04 1.83 0.04 +LJB O53 MO8 SINGLE n 1.75 0.03 1.75 0.03 +LJB O61 MO6 SINGLE n 1.83 0.04 1.83 0.04 +LJB O62 MO6 SINGLE n 1.66 0.03 1.66 0.03 +LJB O63 MO5 SINGLE n 1.7 0.02 1.7 0.02 +LJB O63 MO6 SINGLE n 1.83 0.04 1.83 0.04 +LJB O64 MO6 SINGLE n 1.83 0.04 1.83 0.04 +LJB O64 MO7 SINGLE n 1.7 0.02 1.7 0.02 +LJB O71 MO7 SINGLE n 1.7 0.02 1.7 0.02 +LJB O72 MO7 SINGLE n 1.7 0.02 1.7 0.02 +LJB O73 MO1 SINGLE n 1.7 0.02 1.7 0.02 +LJB O73 MO7 SINGLE n 1.7 0.02 1.7 0.02 +LJB O74 MO4 SINGLE n 1.75 0.03 1.75 0.03 +LJB O74 MO6 SINGLE n 1.970 0.04 1.970 0.04 +LJB O74 MO7 SINGLE n 1.7 0.02 1.7 0.02 +LJB O81 MO8 SINGLE n 1.75 0.03 1.75 0.03 +LJB O11 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +LJB O12 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +LJB O21 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +LJB O22 H4 SINGLE n 0.972 0.0180 0.866 0.0200 +LJB O23 H5 SINGLE n 0.972 0.0180 0.866 0.0200 +LJB O31 H6 SINGLE n 0.972 0.0180 0.866 0.0200 +LJB O32 H7 SINGLE n 0.972 0.0180 0.866 0.0200 +LJB O41 H8 SINGLE n 0.972 0.0180 0.866 0.0200 +LJB O51 H9 SINGLE n 0.972 0.0180 0.866 0.0200 +LJB O52 H10 SINGLE n 0.972 0.0180 0.866 0.0200 +LJB O61 H11 SINGLE n 0.972 0.0180 0.866 0.0200 +LJB O62 H12 SINGLE n 0.972 0.0180 0.866 0.0200 +LJB O71 H13 SINGLE n 0.972 0.0180 0.866 0.0200 +LJB O72 H14 SINGLE n 0.972 0.0180 0.866 0.0200 +LJB O81 H15 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +LJB MO1 O11 H1 109.47 5.0 +LJB MO1 O12 H2 109.47 5.0 +LJB MO1 O13 MO2 109.47 5.0 +LJB MO1 O13 MO4 109.47 5.0 +LJB MO1 O14 MO7 109.47 5.0 +LJB MO1 O14 MO8 109.47 5.0 +LJB MO1 O25 MO2 109.47 5.0 +LJB MO1 O73 MO7 109.47 5.0 +LJB MO2 O13 MO4 109.47 5.0 +LJB MO2 O21 H3 109.47 5.0 +LJB MO2 O22 H4 109.47 5.0 +LJB MO2 O23 H5 109.47 5.0 +LJB MO2 O24 MO3 109.47 5.0 +LJB MO2 O24 MO8 109.47 5.0 +LJB MO4 O34 MO3 109.47 5.0 +LJB MO4 O34 MO5 109.47 5.0 +LJB MO4 O41 H8 109.47 5.0 +LJB MO4 O53 MO5 109.47 5.0 +LJB MO4 O53 MO6 109.47 5.0 +LJB MO4 O53 MO8 109.47 5.0 +LJB MO4 O74 MO6 109.47 5.0 +LJB MO4 O74 MO7 109.47 5.0 +LJB MO7 O14 MO8 109.47 5.0 +LJB MO7 O64 MO6 109.47 5.0 +LJB MO7 O71 H13 109.47 5.0 +LJB MO7 O72 H14 109.47 5.0 +LJB MO7 O74 MO6 109.47 5.0 +LJB MO8 O24 MO3 109.47 5.0 +LJB MO8 O53 MO5 109.47 5.0 +LJB MO8 O53 MO6 109.47 5.0 +LJB MO8 O81 H15 109.47 5.0 +LJB MO3 O31 H6 109.47 5.0 +LJB MO3 O32 H7 109.47 5.0 +LJB MO3 O33 MO5 109.47 5.0 +LJB MO3 O34 MO5 109.47 5.0 +LJB MO5 O51 H9 109.47 5.0 +LJB MO5 O52 H10 109.47 5.0 +LJB MO5 O53 MO6 109.47 5.0 +LJB MO5 O63 MO6 109.47 5.0 +LJB MO6 O61 H11 109.47 5.0 +LJB MO6 O62 H12 109.47 5.0 +LJB O11 MO1 O12 89.16 11.0 +LJB O11 MO1 O13 89.16 11.0 +LJB O11 MO1 O14 159.82 8.64 +LJB O11 MO1 O25 89.16 11.0 +LJB O11 MO1 O73 89.16 11.0 +LJB O12 MO1 O13 159.76 8.5 +LJB O12 MO1 O14 89.16 11.0 +LJB O12 MO1 O25 89.16 11.0 +LJB O12 MO1 O73 89.16 11.0 +LJB O13 MO1 O14 89.16 11.0 +LJB O13 MO1 O25 89.16 11.0 +LJB O13 MO1 O73 89.16 11.0 +LJB O14 MO1 O25 89.16 11.0 +LJB O14 MO1 O73 89.16 11.0 +LJB O25 MO1 O73 159.82 8.64 +LJB O13 MO2 O21 159.69 8.49 +LJB O13 MO2 O22 89.15 11.02 +LJB O13 MO2 O23 89.15 11.02 +LJB O13 MO2 O24 89.15 11.02 +LJB O13 MO2 O25 89.15 11.02 +LJB O21 MO2 O22 89.15 11.02 +LJB O21 MO2 O23 89.15 11.02 +LJB O21 MO2 O24 89.15 11.02 +LJB O21 MO2 O25 89.15 11.02 +LJB O22 MO2 O23 89.15 11.02 +LJB O22 MO2 O24 159.75 8.64 +LJB O22 MO2 O25 89.15 11.02 +LJB O23 MO2 O24 89.15 11.02 +LJB O23 MO2 O25 159.75 8.64 +LJB O24 MO2 O25 89.15 11.02 +LJB O24 MO3 O31 87.62 5.08 +LJB O24 MO3 O32 155.58 3.28 +LJB O24 MO3 O33 101.55 2.5 +LJB O24 MO3 O34 87.62 5.08 +LJB O31 MO3 O32 87.62 5.08 +LJB O31 MO3 O33 101.55 2.5 +LJB O31 MO3 O34 155.58 3.28 +LJB O32 MO3 O33 101.55 2.5 +LJB O32 MO3 O34 87.62 5.08 +LJB O33 MO3 O34 101.55 2.5 +LJB O13 MO4 O34 109.39 4.19 +LJB O13 MO4 O41 109.39 4.19 +LJB O13 MO4 O74 109.39 4.19 +LJB O34 MO4 O41 109.39 4.19 +LJB O34 MO4 O74 109.39 4.19 +LJB O41 MO4 O74 109.39 4.19 +LJB O33 MO5 O34 89.14 11.07 +LJB O33 MO5 O51 89.14 11.07 +LJB O33 MO5 O52 89.14 11.07 +LJB O33 MO5 O53 89.14 11.07 +LJB O33 MO5 O63 159.63 8.6 +LJB O34 MO5 O51 89.14 11.07 +LJB O34 MO5 O52 159.63 8.6 +LJB O34 MO5 O53 89.14 11.07 +LJB O34 MO5 O63 89.14 11.07 +LJB O51 MO5 O52 89.14 11.07 +LJB O51 MO5 O53 159.63 8.6 +LJB O51 MO5 O63 89.14 11.07 +LJB O52 MO5 O53 89.14 11.07 +LJB O52 MO5 O63 89.14 11.07 +LJB O53 MO5 O63 89.14 11.07 +LJB O53 MO6 O61 155.58 3.28 +LJB O53 MO6 O62 101.55 2.5 +LJB O53 MO6 O63 87.62 5.08 +LJB O53 MO6 O64 87.62 5.08 +LJB O61 MO6 O62 101.55 2.5 +LJB O61 MO6 O63 87.62 5.08 +LJB O61 MO6 O64 87.62 5.08 +LJB O62 MO6 O63 101.55 2.5 +LJB O62 MO6 O64 101.55 2.5 +LJB O63 MO6 O64 155.58 3.28 +LJB O14 MO7 O64 89.16 11.0 +LJB O14 MO7 O71 159.77 8.58 +LJB O14 MO7 O72 89.16 11.0 +LJB O14 MO7 O73 89.16 11.0 +LJB O14 MO7 O74 89.16 11.0 +LJB O64 MO7 O71 89.16 11.0 +LJB O64 MO7 O72 89.16 11.0 +LJB O64 MO7 O73 159.77 8.58 +LJB O64 MO7 O74 89.16 11.0 +LJB O71 MO7 O72 89.16 11.0 +LJB O71 MO7 O73 89.16 11.0 +LJB O71 MO7 O74 89.16 11.0 +LJB O72 MO7 O73 89.16 11.0 +LJB O72 MO7 O74 159.77 8.58 +LJB O73 MO7 O74 89.16 11.0 +LJB O14 MO8 O24 109.39 4.19 +LJB O14 MO8 O53 109.39 4.19 +LJB O14 MO8 O81 109.39 4.19 +LJB O24 MO8 O53 109.39 4.19 +LJB O24 MO8 O81 109.39 4.19 +LJB O53 MO8 O81 109.39 4.19 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LJB acedrg 311 'dictionary generator' +LJB 'acedrg_database' 12 'data source' +LJB rdkit 2019.09.1 'Chemoinformatics tool' +LJB servalcat 0.4.93 'optimization tool' +LJB metalCoord 0.1.63 'metal coordination analysis' diff --git a/l/LN8.cif b/l/LN8.cif new file mode 100644 index 000000000..022fc01a6 --- /dev/null +++ b/l/LN8.cif @@ -0,0 +1,228 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +LN8 LN8 Kiteplatin NON-POLYMER 24 10 . + +data_comp_LN8 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +LN8 PT1 PT1 PT PT 2.00 -0.529 0.732 0.002 +LN8 C10 C10 C CH2 0 2.617 1.403 0.629 +LN8 C11 C11 C CH2 0 2.906 1.090 -0.852 +LN8 C12 C12 C CH1 0 2.004 0.013 -1.453 +LN8 C13 C13 C CH2 0 2.008 -1.286 -0.645 +LN8 C15 C15 C CH1 0 2.066 0.228 1.437 +LN8 N1 N1 N N32 1 0.614 0.505 -1.680 +LN8 C14 C14 C CH2 0 2.421 -1.129 0.832 +LN8 N2 N2 N N32 1 0.600 0.375 1.675 +LN8 CL2 CL2 CL CL -1 -1.361 2.907 0.082 +LN8 CL1 CL1 CL CL -1 -2.306 -0.773 -0.064 +LN8 H7 H7 H H 0 1.975 2.148 0.675 +LN8 H8 H8 H H 0 3.450 1.709 1.054 +LN8 H9 H9 H H 0 3.845 0.811 -0.947 +LN8 H10 H10 H H 0 2.794 1.916 -1.376 +LN8 H11 H11 H H 0 2.369 -0.204 -2.357 +LN8 H13 H13 H H 0 2.624 -1.920 -1.078 +LN8 H12 H12 H H 0 1.108 -1.684 -0.680 +LN8 H16 H16 H H 0 2.493 0.266 2.339 +LN8 H2 H2 H H 0 0.615 1.270 -2.132 +LN8 H1 H1 H H 0 0.172 -0.074 -2.188 +LN8 H15 H15 H H 0 3.392 -1.272 0.913 +LN8 H14 H14 H H 0 1.978 -1.831 1.359 +LN8 H3 H3 H H 0 0.265 -0.335 2.090 +LN8 H4 H4 H H 0 0.454 1.065 2.214 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LN8 C10 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,1|N<3>,3|H<1>} +LN8 C11 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,1|N<3>,3|H<1>} +LN8 C12 C[6](C[6]C[6]HH)2(NHH)(H){1|C<4>,4|H<1>} +LN8 C13 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,1|N<3>,3|H<1>} +LN8 C15 C[6](C[6]C[6]HH)2(NHH)(H){1|C<4>,4|H<1>} +LN8 N1 N(C[6]C[6]2H)(H)2 +LN8 C14 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,1|N<3>,3|H<1>} +LN8 N2 N(C[6]C[6]2H)(H)2 +LN8 CL2 Cl +LN8 CL1 Cl +LN8 H7 H(C[6]C[6]2H) +LN8 H8 H(C[6]C[6]2H) +LN8 H9 H(C[6]C[6]2H) +LN8 H10 H(C[6]C[6]2H) +LN8 H11 H(C[6]C[6]2N) +LN8 H13 H(C[6]C[6]2H) +LN8 H12 H(C[6]C[6]2H) +LN8 H16 H(C[6]C[6]2N) +LN8 H2 H(NC[6]H) +LN8 H1 H(NC[6]H) +LN8 H15 H(C[6]C[6]2H) +LN8 H14 H(C[6]C[6]2H) +LN8 H3 H(NC[6]H) +LN8 H4 H(NC[6]H) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +LN8 N2 PT1 SINGLE n 2.05 0.06 2.05 0.06 +LN8 N1 PT1 SINGLE n 2.05 0.06 2.05 0.06 +LN8 CL2 PT1 SINGLE n 2.33 0.04 2.33 0.04 +LN8 CL1 PT1 SINGLE n 2.33 0.04 2.33 0.04 +LN8 C10 C11 SINGLE n 1.528 0.0131 1.528 0.0131 +LN8 C11 C12 SINGLE n 1.519 0.0100 1.519 0.0100 +LN8 C10 C15 SINGLE n 1.519 0.0100 1.519 0.0100 +LN8 C12 N1 SINGLE n 1.484 0.0124 1.484 0.0124 +LN8 C12 C13 SINGLE n 1.519 0.0100 1.519 0.0100 +LN8 C13 C14 SINGLE n 1.528 0.0131 1.528 0.0131 +LN8 C15 C14 SINGLE n 1.519 0.0100 1.519 0.0100 +LN8 C15 N2 SINGLE n 1.484 0.0124 1.484 0.0124 +LN8 C10 H7 SINGLE n 1.092 0.0100 0.984 0.0109 +LN8 C10 H8 SINGLE n 1.092 0.0100 0.984 0.0109 +LN8 C11 H9 SINGLE n 1.092 0.0100 0.984 0.0109 +LN8 C11 H10 SINGLE n 1.092 0.0100 0.984 0.0109 +LN8 C12 H11 SINGLE n 1.092 0.0100 0.999 0.0100 +LN8 C13 H13 SINGLE n 1.092 0.0100 0.984 0.0109 +LN8 C13 H12 SINGLE n 1.092 0.0100 0.984 0.0109 +LN8 C15 H16 SINGLE n 1.092 0.0100 0.999 0.0100 +LN8 N1 H2 SINGLE n 1.018 0.0520 0.886 0.0200 +LN8 N1 H1 SINGLE n 1.018 0.0520 0.886 0.0200 +LN8 C14 H15 SINGLE n 1.092 0.0100 0.984 0.0109 +LN8 C14 H14 SINGLE n 1.092 0.0100 0.984 0.0109 +LN8 N2 H3 SINGLE n 1.018 0.0520 0.886 0.0200 +LN8 N2 H4 SINGLE n 1.018 0.0520 0.886 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +LN8 PT1 N2 C15 109.47 5.0 +LN8 PT1 N2 H3 109.47 5.0 +LN8 PT1 N2 H4 109.47 5.0 +LN8 PT1 N1 C12 109.47 5.0 +LN8 PT1 N1 H2 109.47 5.0 +LN8 PT1 N1 H1 109.47 5.0 +LN8 C11 C10 C15 110.281 1.66 +LN8 C11 C10 H7 109.551 1.50 +LN8 C11 C10 H8 109.551 1.50 +LN8 C15 C10 H7 109.299 1.50 +LN8 C15 C10 H8 109.299 1.50 +LN8 H7 C10 H8 108.064 1.50 +LN8 C10 C11 C12 110.281 1.66 +LN8 C10 C11 H9 109.551 1.50 +LN8 C10 C11 H10 109.551 1.50 +LN8 C12 C11 H9 109.299 1.50 +LN8 C12 C11 H10 109.299 1.50 +LN8 H9 C11 H10 108.064 1.50 +LN8 C11 C12 N1 111.109 3.00 +LN8 C11 C12 C13 110.746 1.50 +LN8 C11 C12 H11 108.625 1.50 +LN8 N1 C12 C13 111.109 3.00 +LN8 N1 C12 H11 108.015 1.76 +LN8 C13 C12 H11 108.625 1.50 +LN8 C12 C13 C14 110.281 1.66 +LN8 C12 C13 H13 109.299 1.50 +LN8 C12 C13 H12 109.299 1.50 +LN8 C14 C13 H13 109.551 1.50 +LN8 C14 C13 H12 109.551 1.50 +LN8 H13 C13 H12 108.064 1.50 +LN8 C10 C15 C14 110.746 1.50 +LN8 C10 C15 N2 111.109 3.00 +LN8 C10 C15 H16 108.625 1.50 +LN8 C14 C15 N2 111.109 3.00 +LN8 C14 C15 H16 108.625 1.50 +LN8 N2 C15 H16 108.015 1.76 +LN8 C12 N1 H2 110.199 3.00 +LN8 C12 N1 H1 110.199 3.00 +LN8 H2 N1 H1 108.175 3.00 +LN8 C13 C14 C15 110.281 1.66 +LN8 C13 C14 H15 109.551 1.50 +LN8 C13 C14 H14 109.551 1.50 +LN8 C15 C14 H15 109.299 1.50 +LN8 C15 C14 H14 109.299 1.50 +LN8 H15 C14 H14 108.064 1.50 +LN8 C15 N2 H3 110.199 3.00 +LN8 C15 N2 H4 110.199 3.00 +LN8 H3 N2 H4 108.175 3.00 +LN8 N2 PT1 N1 109.47 5.0 +LN8 N2 PT1 CL2 109.47 5.0 +LN8 N2 PT1 CL1 109.47 5.0 +LN8 N1 PT1 CL2 109.47 5.0 +LN8 N1 PT1 CL1 109.47 5.0 +LN8 CL2 PT1 CL1 109.47 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +LN8 sp3_sp3_1 C15 C10 C11 C12 60.000 10.0 3 +LN8 sp3_sp3_2 C11 C10 C15 N2 60.000 10.0 3 +LN8 sp3_sp3_3 C10 C11 C12 N1 180.000 10.0 3 +LN8 sp3_sp3_4 N1 C12 C13 C14 -60.000 10.0 3 +LN8 sp3_sp3_5 C11 C12 N1 H2 60.000 10.0 3 +LN8 sp3_sp3_6 C12 C13 C14 C15 -60.000 10.0 3 +LN8 sp3_sp3_7 C13 C14 C15 N2 180.000 10.0 3 +LN8 sp3_sp3_8 C10 C15 N2 H3 60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +LN8 chir_1 C12 N1 C11 C13 both +LN8 chir_2 C15 N2 C10 C14 both + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +LN8 ring-1 C10 NO +LN8 ring-1 C11 NO +LN8 ring-1 C12 NO +LN8 ring-1 C13 NO +LN8 ring-1 C15 NO +LN8 ring-1 C14 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LN8 acedrg 311 'dictionary generator' +LN8 'acedrg_database' 12 'data source' +LN8 rdkit 2019.09.1 'Chemoinformatics tool' +LN8 servalcat 0.4.93 'optimization tool' +LN8 metalCoord 0.1.63 'metal coordination analysis' diff --git a/l/LOS.cif b/l/LOS.cif index 9ffb34242..23da18f57 100644 --- a/l/LOS.cif +++ b/l/LOS.cif @@ -7,89 +7,68 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -LOS LOS '. ' NON-POLYMER 71 30 . +LOS LOS "LAMBDA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE OSMIUM (II)" NON-POLYMER 48 29 . data_comp_LOS loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LOS HE21 H H 0.000 -0.662 -0.355 0.335 -LOS NE2 N NH1 0.000 -0.164 -0.960 -0.302 -LOS CD2 C CH2 0.000 0.863 -1.832 -0.031 -LOS HD22 H H 0.000 0.517 -2.570 0.696 -LOS HD21 H H 0.000 1.701 -1.273 0.390 -LOS CE1 C CH2 0.000 -0.337 -1.108 -1.599 -LOS HE11 H H 0.000 -0.190 -0.122 -2.044 -LOS HE12 H H 0.000 -1.374 -1.419 -1.738 -LOS ND1 N N 0.000 0.468 -1.980 -2.181 -LOS CG C CH2 0.000 1.261 -2.462 -1.162 -LOS HG2 H H 0.000 2.313 -2.242 -1.352 -LOS HG1 H H 0.000 1.130 -3.540 -1.045 -LOS OS OS OS 2.000 0.946 -2.849 -3.989 -LOS N37 N N 0.000 -0.456 -1.504 -4.816 -LOS C36 C CH2 0.000 -1.238 -0.609 -4.148 -LOS H361 H H 0.000 -0.503 -0.029 -3.586 -LOS H362 H H 0.000 -1.795 -1.251 -3.462 -LOS C35 C CH2 0.000 -2.118 0.256 -4.793 -LOS H351 H H 0.000 -1.799 1.252 -4.478 -LOS H352 H H 0.000 -3.092 0.030 -4.353 -LOS C34 C CH2 0.000 -2.214 0.217 -6.169 -LOS H341 H H 0.000 -1.975 1.234 -6.487 -LOS H342 H H 0.000 -3.269 0.014 -6.363 -LOS C33 C CH2 0.000 -1.442 -0.672 -6.864 -LOS H33B H H 0.000 -0.868 -0.047 -7.551 -LOS H33A H H 0.000 -2.163 -1.266 -7.429 -LOS C32 C CH1 0.000 -0.567 -1.532 -6.164 -LOS H332 H H 0.000 -1.365 -2.283 -6.085 -LOS C31 C CH1 0.000 0.274 -2.494 -6.848 -LOS H331 H H 0.000 1.073 -1.744 -6.927 -LOS C30 C CH2 0.000 0.302 -2.675 -8.241 -LOS H301 H H 0.000 0.562 -1.688 -8.628 -LOS H302 H H 0.000 -0.735 -2.904 -8.496 -LOS C29 C CH2 0.000 1.127 -3.615 -8.794 -LOS H291 H H 0.000 1.747 -3.043 -9.487 -LOS H292 H H 0.000 0.449 -4.257 -9.359 -LOS C28 C CH2 0.000 1.937 -4.395 -7.985 -LOS H281 H H 0.000 2.952 -4.210 -8.343 -LOS H282 H H 0.000 1.653 -5.424 -8.214 -LOS C27 C CH2 0.000 1.884 -4.192 -6.604 -LOS H272 H H 0.000 2.924 -3.968 -6.356 -LOS H271 H H 0.000 1.627 -5.184 -6.227 -LOS N26 N N 0.000 1.069 -3.262 -6.034 -LOS N13 N N 0.000 2.535 -1.524 -4.086 -LOS C12 C CH2 0.000 2.446 -0.215 -4.442 -LOS H121 H H 0.000 1.771 0.201 -3.691 -LOS H122 H H 0.000 1.935 -0.255 -5.407 -LOS C11 C CH2 0.000 3.575 0.587 -4.547 -LOS H111 H H 0.000 3.385 1.413 -3.859 -LOS H112 H H 0.000 3.549 0.957 -5.575 -LOS C10 C CH2 0.000 4.822 0.042 -4.283 -LOS H101 H H 0.000 5.226 0.672 -3.487 -LOS H102 H H 0.000 5.388 0.210 -5.202 -LOS C9 C CH2 0.000 4.921 -1.279 -3.918 -LOS H92 H H 0.000 5.427 -1.253 -2.951 -LOS H91 H H 0.000 5.589 -1.714 -4.665 -LOS C8 C CH1 0.000 3.754 -2.058 -3.818 -LOS H88 H H 0.000 3.650 -1.769 -2.763 -LOS C7 C CH1 0.000 3.750 -3.469 -3.434 -LOS H77 H H 0.000 3.857 -3.760 -4.489 -LOS N2 N N 0.000 2.519 -4.059 -3.393 -LOS C6 C C1 0.000 4.880 -4.230 -3.107 -LOS H61 H H 0.000 5.857 -3.776 -3.136 -LOS C5 C C1 0.000 4.754 -5.547 -2.750 -LOS H51 H H 0.000 5.633 -6.120 -2.504 -LOS C4 C CH2 0.000 3.507 -6.150 -2.702 -LOS H41 H H 0.000 3.401 -6.514 -1.678 -LOS H42 H H 0.000 3.570 -7.000 -3.384 -LOS C3 C CH2 0.000 2.405 -5.367 -3.034 -LOS H32 H H 0.000 1.778 -5.447 -2.143 -LOS H31 H H 0.000 1.949 -5.931 -3.850 +LOS OS OS OS OS 1.00 -0.872 0.138 -0.338 +LOS N2 N2 N NRD6 1 -1.786 -0.358 1.466 +LOS C3 C3 C CR16 0 -2.668 -1.353 1.634 +LOS C4 C4 C CR16 0 -3.251 -1.657 2.841 +LOS C5 C5 C CR16 0 -2.915 -0.904 3.936 +LOS C6 C6 C CR16 0 -2.009 0.127 3.796 +LOS C7 C7 C CR6 0 -1.451 0.379 2.540 +LOS C8 C8 C CR6 0 -0.466 1.467 2.259 +LOS C9 C9 C CR16 0 0.057 2.326 3.228 +LOS CG CG C CR15 0 -2.781 -1.617 -2.028 +LOS C10 C10 C CR16 0 0.963 3.295 2.850 +LOS C11 C11 C CR16 0 1.330 3.397 1.533 +LOS C12 C12 C CR16 0 0.776 2.521 0.631 +LOS N13 N13 N NRD6 1 -0.104 1.567 0.966 +LOS N26 N26 N NRD6 1 1.008 -0.685 0.007 +LOS C27 C27 C CR16 0 1.369 -1.356 1.111 +LOS C28 C28 C CR16 0 2.643 -1.816 1.338 +LOS C29 C29 C CR16 0 3.602 -1.581 0.385 +LOS C30 C30 C CR16 0 3.262 -0.896 -0.763 +LOS C31 C31 C CR6 0 1.945 -0.460 -0.931 +LOS C32 C32 C CR6 0 1.452 0.294 -2.123 +LOS C33 C33 C CR16 0 2.233 0.606 -3.238 +LOS C34 C34 C CR16 0 1.664 1.309 -4.281 +LOS C35 C35 C CR16 0 0.349 1.689 -4.199 +LOS C36 C36 C CR16 0 -0.360 1.351 -3.072 +LOS N37 N37 N NRD6 1 0.163 0.668 -2.044 +LOS ND1 ND1 N NRD5 -1 -1.532 -1.449 -1.496 +LOS CD2 CD2 C CR15 0 -2.800 -2.744 -2.752 +LOS CE1 CE1 C CR15 0 -0.818 -2.511 -1.927 +LOS NE2 NE2 N NRD5 0 -1.565 -3.327 -2.701 +LOS H3 H3 H H 0 -2.900 -1.871 0.881 +LOS H4 H4 H H 0 -3.868 -2.367 2.913 +LOS H5 H5 H H 0 -3.298 -1.088 4.778 +LOS H6 H6 H H 0 -1.773 0.649 4.543 +LOS H9 H9 H H 0 -0.199 2.249 4.130 +LOS HG HG H H 0 -3.509 -1.032 -1.904 +LOS H10 H10 H H 0 1.325 3.883 3.493 +LOS H11 H11 H H 0 1.947 4.053 1.251 +LOS H12 H12 H H 0 1.029 2.591 -0.275 +LOS H27 H27 H H 0 0.710 -1.517 1.766 +LOS H28 H28 H H 0 2.853 -2.282 2.131 +LOS H29 H29 H H 0 4.485 -1.885 0.513 +LOS H30 H30 H H 0 3.913 -0.731 -1.422 +LOS H33 H33 H H 0 3.134 0.341 -3.287 +LOS H34 H34 H H 0 2.178 1.527 -5.042 +LOS H35 H35 H H 0 -0.060 2.171 -4.899 +LOS H36 H36 H H 0 -1.265 1.611 -3.014 +LOS HD2 HD2 H H 0 -3.544 -3.082 -3.221 +LOS HE1 HE1 H H 0 0.085 -2.663 -1.716 loop_ _chem_comp_tree.comp_id @@ -97,171 +76,203 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -LOS HE21 n/a NE2 START -LOS NE2 HE21 CE1 . -LOS CD2 NE2 HD21 . -LOS HD22 CD2 . . -LOS HD21 CD2 . . -LOS CE1 NE2 ND1 . -LOS HE11 CE1 . . -LOS HE12 CE1 . . -LOS ND1 CE1 OS . -LOS CG ND1 HG1 . -LOS HG2 CG . . -LOS HG1 CG . . -LOS OS ND1 N13 . -LOS N37 OS C32 . -LOS C36 N37 C35 . -LOS H361 C36 . . -LOS H362 C36 . . -LOS C35 C36 C34 . -LOS H351 C35 . . -LOS H352 C35 . . -LOS C34 C35 C33 . -LOS H341 C34 . . -LOS H342 C34 . . -LOS C33 C34 H33A . -LOS H33B C33 . . -LOS H33A C33 . . -LOS C32 N37 C31 . -LOS H332 C32 . . -LOS C31 C32 N26 . -LOS H331 C31 . . -LOS C30 C31 C29 . -LOS H301 C30 . . -LOS H302 C30 . . -LOS C29 C30 C28 . -LOS H291 C29 . . -LOS H292 C29 . . -LOS C28 C29 C27 . -LOS H281 C28 . . -LOS H282 C28 . . -LOS C27 C28 H271 . -LOS H272 C27 . . -LOS H271 C27 . . -LOS N26 C31 . . -LOS N13 OS C8 . -LOS C12 N13 C11 . -LOS H121 C12 . . -LOS H122 C12 . . -LOS C11 C12 C10 . -LOS H111 C11 . . -LOS H112 C11 . . -LOS C10 C11 C9 . -LOS H101 C10 . . -LOS H102 C10 . . -LOS C9 C10 H91 . -LOS H92 C9 . . -LOS H91 C9 . . -LOS C8 N13 C7 . -LOS H88 C8 . . -LOS C7 C8 C6 . -LOS H77 C7 . . -LOS N2 C7 . . -LOS C6 C7 C5 . -LOS H61 C6 . . -LOS C5 C6 C4 . -LOS H51 C5 . . -LOS C4 C5 C3 . -LOS H41 C4 . . -LOS H42 C4 . . -LOS C3 C4 H31 . -LOS H32 C3 . . -LOS H31 C3 . END -LOS OS N2 . ADD -LOS OS N26 . ADD -LOS N2 C3 . ADD -LOS C8 C9 . ADD -LOS N26 C27 . ADD -LOS C32 C33 . ADD -LOS CG CD2 . ADD +LOS HE21 n/a NE2 START +LOS NE2 HE21 CE1 . +LOS CD2 NE2 HD21 . +LOS HD22 CD2 . . +LOS HD21 CD2 . . +LOS CE1 NE2 ND1 . +LOS HE11 CE1 . . +LOS HE12 CE1 . . +LOS ND1 CE1 OS . +LOS CG ND1 HG1 . +LOS HG2 CG . . +LOS HG1 CG . . +LOS OS ND1 N13 . +LOS N37 OS C32 . +LOS C36 N37 C35 . +LOS H361 C36 . . +LOS H362 C36 . . +LOS C35 C36 C34 . +LOS H351 C35 . . +LOS H352 C35 . . +LOS C34 C35 C33 . +LOS H341 C34 . . +LOS H342 C34 . . +LOS C33 C34 H33A . +LOS H33B C33 . . +LOS H33A C33 . . +LOS C32 N37 C31 . +LOS H332 C32 . . +LOS C31 C32 N26 . +LOS H331 C31 . . +LOS C30 C31 C29 . +LOS H301 C30 . . +LOS H302 C30 . . +LOS C29 C30 C28 . +LOS H291 C29 . . +LOS H292 C29 . . +LOS C28 C29 C27 . +LOS H281 C28 . . +LOS H282 C28 . . +LOS C27 C28 H271 . +LOS H272 C27 . . +LOS H271 C27 . . +LOS N26 C31 . . +LOS N13 OS C8 . +LOS C12 N13 C11 . +LOS H121 C12 . . +LOS H122 C12 . . +LOS C11 C12 C10 . +LOS H111 C11 . . +LOS H112 C11 . . +LOS C10 C11 C9 . +LOS H101 C10 . . +LOS H102 C10 . . +LOS C9 C10 H91 . +LOS H92 C9 . . +LOS H91 C9 . . +LOS C8 N13 C7 . +LOS H88 C8 . . +LOS C7 C8 C6 . +LOS H77 C7 . . +LOS N2 C7 . . +LOS C6 C7 C5 . +LOS H61 C6 . . +LOS C5 C6 C4 . +LOS H51 C5 . . +LOS C4 C5 C3 . +LOS H41 C4 . . +LOS H42 C4 . . +LOS C3 C4 H31 . +LOS H32 C3 . . +LOS H31 C3 . END +LOS OS N2 . ADD +LOS OS N26 . ADD +LOS N2 C3 . ADD +LOS C8 C9 . ADD +LOS N26 C27 . ADD +LOS C32 C33 . ADD +LOS CG CD2 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LOS N2 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +LOS C3 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +LOS C4 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +LOS C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +LOS C6 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +LOS C7 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +LOS C8 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +LOS C9 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +LOS CG C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +LOS C10 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +LOS C11 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +LOS C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +LOS N13 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +LOS N26 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +LOS C27 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +LOS C28 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +LOS C29 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +LOS C30 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +LOS C31 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +LOS C32 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +LOS C33 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +LOS C34 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +LOS C35 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +LOS C36 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +LOS N37 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +LOS ND1 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +LOS CD2 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +LOS CE1 C[5a](N[5a]C[5a])2(H){2|H<1>} +LOS NE2 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +LOS H3 H(C[6a]C[6a]N[6a]) +LOS H4 H(C[6a]C[6a]2) +LOS H5 H(C[6a]C[6a]2) +LOS H6 H(C[6a]C[6a]2) +LOS H9 H(C[6a]C[6a]2) +LOS HG H(C[5a]C[5a]N[5a]) +LOS H10 H(C[6a]C[6a]2) +LOS H11 H(C[6a]C[6a]2) +LOS H12 H(C[6a]C[6a]N[6a]) +LOS H27 H(C[6a]C[6a]N[6a]) +LOS H28 H(C[6a]C[6a]2) +LOS H29 H(C[6a]C[6a]2) +LOS H30 H(C[6a]C[6a]2) +LOS H33 H(C[6a]C[6a]2) +LOS H34 H(C[6a]C[6a]2) +LOS H35 H(C[6a]C[6a]2) +LOS H36 H(C[6a]C[6a]N[6a]) +LOS HD2 H(C[5a]C[5a]N[5a]) +LOS HE1 H(C[5a]N[5a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -LOS OS N2 single 2.072 0.020 2.072 0.020 -LOS N13 OS single 2.071 0.020 2.071 0.020 -LOS OS N26 single 2.090 0.020 2.090 0.020 -LOS N37 OS single 2.112 0.020 2.112 0.020 -LOS OS ND1 single 2.063 0.020 2.063 0.020 -LOS N2 C3 single 1.455 0.020 1.455 0.020 -LOS N2 C7 single 1.455 0.020 1.455 0.020 -LOS C3 C4 single 1.524 0.020 1.524 0.020 -LOS H31 C3 single 1.089 0.010 0.989 0.005 -LOS H32 C3 single 1.089 0.010 0.989 0.005 -LOS C4 C5 single 1.510 0.020 1.510 0.020 -LOS H41 C4 single 1.089 0.010 0.989 0.005 -LOS H42 C4 single 1.089 0.010 0.989 0.005 -LOS C5 C6 double 1.330 0.020 1.330 0.020 -LOS H51 C5 single 1.082 0.013 0.975 0.010 -LOS C6 C7 single 1.510 0.020 1.510 0.020 -LOS H61 C6 single 1.082 0.013 0.975 0.010 -LOS C7 C8 single 1.524 0.020 1.524 0.020 -LOS H77 C7 single 1.089 0.010 0.989 0.005 -LOS C8 C9 single 1.524 0.020 1.524 0.020 -LOS C8 N13 single 1.455 0.020 1.455 0.020 -LOS H88 C8 single 1.089 0.010 0.989 0.005 -LOS C9 C10 single 1.524 0.020 1.524 0.020 -LOS H91 C9 single 1.089 0.010 0.989 0.005 -LOS H92 C9 single 1.089 0.010 0.989 0.005 -LOS C10 C11 single 1.524 0.020 1.524 0.020 -LOS H101 C10 single 1.089 0.010 0.989 0.005 -LOS H102 C10 single 1.089 0.010 0.989 0.005 -LOS C11 C12 single 1.524 0.020 1.524 0.020 -LOS H111 C11 single 1.089 0.010 0.989 0.005 -LOS H112 C11 single 1.089 0.010 0.989 0.005 -LOS C12 N13 single 1.455 0.020 1.455 0.020 -LOS H121 C12 single 1.089 0.010 0.989 0.005 -LOS H122 C12 single 1.089 0.010 0.989 0.005 -LOS N26 C27 single 1.455 0.020 1.455 0.020 -LOS N26 C31 single 1.455 0.020 1.455 0.020 -LOS C27 C28 single 1.524 0.020 1.524 0.020 -LOS H271 C27 single 1.089 0.010 0.989 0.005 -LOS H272 C27 single 1.089 0.010 0.989 0.005 -LOS C28 C29 single 1.524 0.020 1.524 0.020 -LOS H281 C28 single 1.089 0.010 0.989 0.005 -LOS H282 C28 single 1.089 0.010 0.989 0.005 -LOS C29 C30 single 1.524 0.020 1.524 0.020 -LOS H291 C29 single 1.089 0.010 0.989 0.005 -LOS H292 C29 single 1.089 0.010 0.989 0.005 -LOS C30 C31 single 1.524 0.020 1.524 0.020 -LOS H301 C30 single 1.089 0.010 0.989 0.005 -LOS H302 C30 single 1.089 0.010 0.989 0.005 -LOS C31 C32 single 1.524 0.020 1.524 0.020 -LOS H331 C31 single 1.089 0.010 0.989 0.005 -LOS C32 C33 single 1.524 0.020 1.524 0.020 -LOS C32 N37 single 1.455 0.020 1.455 0.020 -LOS H332 C32 single 1.089 0.010 0.989 0.005 -LOS C33 C34 single 1.524 0.020 1.524 0.020 -LOS H33A C33 single 1.089 0.010 0.989 0.005 -LOS H33B C33 single 1.089 0.010 0.989 0.005 -LOS C34 C35 single 1.524 0.020 1.524 0.020 -LOS H341 C34 single 1.089 0.010 0.989 0.005 -LOS H342 C34 single 1.089 0.010 0.989 0.005 -LOS C35 C36 single 1.524 0.020 1.524 0.020 -LOS H351 C35 single 1.089 0.010 0.989 0.005 -LOS H352 C35 single 1.089 0.010 0.989 0.005 -LOS C36 N37 single 1.455 0.020 1.455 0.020 -LOS H361 C36 single 1.089 0.010 0.989 0.005 -LOS H362 C36 single 1.089 0.010 0.989 0.005 -LOS CG CD2 single 1.524 0.020 1.524 0.020 -LOS CG ND1 single 1.455 0.020 1.455 0.020 -LOS HG1 CG single 1.089 0.010 0.989 0.005 -LOS HG2 CG single 1.089 0.010 0.989 0.005 -LOS CD2 NE2 single 1.450 0.020 1.450 0.020 -LOS HD21 CD2 single 1.089 0.010 0.989 0.005 -LOS HD22 CD2 single 1.089 0.010 0.989 0.005 -LOS ND1 CE1 single 1.455 0.020 1.455 0.020 -LOS CE1 NE2 single 1.450 0.020 1.450 0.020 -LOS HE11 CE1 single 1.089 0.010 0.989 0.005 -LOS HE12 CE1 single 1.089 0.010 0.989 0.005 -LOS NE2 HE21 single 1.036 0.016 0.914 0.007 +LOS OS N26 SINGLE n 2.06 0.06 2.06 0.06 +LOS OS N13 SINGLE n 2.06 0.06 2.06 0.06 +LOS OS N2 SINGLE n 2.06 0.06 2.06 0.06 +LOS N37 OS SINGLE n 2.06 0.06 2.06 0.06 +LOS ND1 OS SINGLE n 2.06 0.06 2.06 0.06 +LOS N2 C3 DOUBLE y 1.341 0.0174 1.341 0.0174 +LOS N2 C7 SINGLE y 1.344 0.0153 1.344 0.0153 +LOS C3 C4 SINGLE y 1.376 0.0147 1.376 0.0147 +LOS C4 C5 DOUBLE y 1.373 0.0140 1.373 0.0140 +LOS C5 C6 SINGLE y 1.379 0.0146 1.379 0.0146 +LOS C6 C7 DOUBLE y 1.384 0.0155 1.384 0.0155 +LOS C7 C8 SINGLE n 1.483 0.0121 1.483 0.0121 +LOS C8 C9 DOUBLE y 1.384 0.0155 1.384 0.0155 +LOS C9 C10 SINGLE y 1.379 0.0146 1.379 0.0146 +LOS C10 C11 DOUBLE y 1.373 0.0140 1.373 0.0140 +LOS C11 C12 SINGLE y 1.376 0.0147 1.376 0.0147 +LOS C12 N13 DOUBLE y 1.341 0.0174 1.341 0.0174 +LOS C8 N13 SINGLE y 1.344 0.0153 1.344 0.0153 +LOS N26 C27 DOUBLE y 1.341 0.0174 1.341 0.0174 +LOS C27 C28 SINGLE y 1.376 0.0147 1.376 0.0147 +LOS C28 C29 DOUBLE y 1.373 0.0140 1.373 0.0140 +LOS C29 C30 SINGLE y 1.379 0.0146 1.379 0.0146 +LOS N26 C31 SINGLE y 1.344 0.0153 1.344 0.0153 +LOS C30 C31 DOUBLE y 1.384 0.0155 1.384 0.0155 +LOS C31 C32 SINGLE n 1.483 0.0121 1.483 0.0121 +LOS C32 C33 DOUBLE y 1.384 0.0155 1.384 0.0155 +LOS C33 C34 SINGLE y 1.379 0.0146 1.379 0.0146 +LOS C34 C35 DOUBLE y 1.373 0.0140 1.373 0.0140 +LOS C35 C36 SINGLE y 1.376 0.0147 1.376 0.0147 +LOS C36 N37 DOUBLE y 1.341 0.0174 1.341 0.0174 +LOS C32 N37 SINGLE y 1.344 0.0153 1.344 0.0153 +LOS CG ND1 SINGLE y 1.369 0.0200 1.369 0.0200 +LOS CG CD2 DOUBLE y 1.345 0.0182 1.345 0.0182 +LOS ND1 CE1 SINGLE y 1.348 0.0131 1.348 0.0131 +LOS CD2 NE2 SINGLE y 1.369 0.0200 1.369 0.0200 +LOS CE1 NE2 DOUBLE y 1.348 0.0131 1.348 0.0131 +LOS C3 H3 SINGLE n 1.085 0.0150 0.944 0.0200 +LOS C4 H4 SINGLE n 1.085 0.0150 0.943 0.0187 +LOS C5 H5 SINGLE n 1.085 0.0150 0.943 0.0195 +LOS C6 H6 SINGLE n 1.085 0.0150 0.944 0.0200 +LOS C9 H9 SINGLE n 1.085 0.0150 0.944 0.0200 +LOS CG HG SINGLE n 1.085 0.0150 0.942 0.0200 +LOS C10 H10 SINGLE n 1.085 0.0150 0.943 0.0195 +LOS C11 H11 SINGLE n 1.085 0.0150 0.943 0.0187 +LOS C12 H12 SINGLE n 1.085 0.0150 0.944 0.0200 +LOS C27 H27 SINGLE n 1.085 0.0150 0.944 0.0200 +LOS C28 H28 SINGLE n 1.085 0.0150 0.943 0.0187 +LOS C29 H29 SINGLE n 1.085 0.0150 0.943 0.0195 +LOS C30 H30 SINGLE n 1.085 0.0150 0.944 0.0200 +LOS C33 H33 SINGLE n 1.085 0.0150 0.944 0.0200 +LOS C34 H34 SINGLE n 1.085 0.0150 0.943 0.0195 +LOS C35 H35 SINGLE n 1.085 0.0150 0.943 0.0187 +LOS C36 H36 SINGLE n 1.085 0.0150 0.944 0.0200 +LOS CD2 HD2 SINGLE n 1.085 0.0150 0.942 0.0200 +LOS CE1 HE1 SINGLE n 1.085 0.0150 0.940 0.0200 loop_ _chem_comp_angle.comp_id @@ -270,166 +281,101 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -LOS HE21 NE2 CD2 118.500 3.000 -LOS HE21 NE2 CE1 118.500 3.000 -LOS CD2 NE2 CE1 120.000 3.000 -LOS NE2 CD2 HD22 109.470 3.000 -LOS NE2 CD2 HD21 109.470 3.000 -LOS NE2 CD2 CG 112.000 3.000 -LOS HD22 CD2 HD21 107.900 3.000 -LOS HD22 CD2 CG 109.470 3.000 -LOS HD21 CD2 CG 109.470 3.000 -LOS NE2 CE1 HE11 109.470 3.000 -LOS NE2 CE1 HE12 109.470 3.000 -LOS NE2 CE1 ND1 109.500 3.000 -LOS HE11 CE1 HE12 107.900 3.000 -LOS HE11 CE1 ND1 109.470 3.000 -LOS HE12 CE1 ND1 109.470 3.000 -LOS CE1 ND1 CG 120.000 3.000 -LOS CE1 ND1 OS 120.000 3.000 -LOS CG ND1 OS 120.000 3.000 -LOS ND1 CG HG2 109.470 3.000 -LOS ND1 CG HG1 109.470 3.000 -LOS ND1 CG CD2 105.000 3.000 -LOS HG2 CG HG1 107.900 3.000 -LOS HG2 CG CD2 109.470 3.000 -LOS HG1 CG CD2 109.470 3.000 -LOS ND1 OS N37 90.000 3.000 -LOS ND1 OS N13 90.000 3.000 -LOS ND1 OS N2 90.000 3.000 -LOS ND1 OS N26 180.000 3.000 -LOS N37 OS N13 90.000 3.000 -LOS N2 OS N26 90.000 3.000 -LOS N37 OS N2 180.000 3.000 -LOS N13 OS N2 90.000 3.000 -LOS N37 OS N26 90.000 3.000 -LOS N13 OS N26 90.000 3.000 -LOS OS N37 C36 120.000 3.000 -LOS OS N37 C32 120.000 3.000 -LOS C36 N37 C32 112.000 3.000 -LOS N37 C36 H361 109.470 3.000 -LOS N37 C36 H362 109.470 3.000 -LOS N37 C36 C35 105.000 3.000 -LOS H361 C36 H362 107.900 3.000 -LOS H361 C36 C35 109.470 3.000 -LOS H362 C36 C35 109.470 3.000 -LOS C36 C35 H351 109.470 3.000 -LOS C36 C35 H352 109.470 3.000 -LOS C36 C35 C34 111.000 3.000 -LOS H351 C35 H352 107.900 3.000 -LOS H351 C35 C34 109.470 3.000 -LOS H352 C35 C34 109.470 3.000 -LOS C35 C34 H341 109.470 3.000 -LOS C35 C34 H342 109.470 3.000 -LOS C35 C34 C33 111.000 3.000 -LOS H341 C34 H342 107.900 3.000 -LOS H341 C34 C33 109.470 3.000 -LOS H342 C34 C33 109.470 3.000 -LOS C34 C33 H33B 109.470 3.000 -LOS C34 C33 H33A 109.470 3.000 -LOS C34 C33 C32 111.000 3.000 -LOS H33B C33 H33A 107.900 3.000 -LOS H33B C33 C32 109.470 3.000 -LOS H33A C33 C32 109.470 3.000 -LOS N37 C32 H332 109.470 3.000 -LOS N37 C32 C31 105.000 3.000 -LOS N37 C32 C33 105.000 3.000 -LOS H332 C32 C31 108.340 3.000 -LOS H332 C32 C33 108.340 3.000 -LOS C31 C32 C33 111.000 3.000 -LOS C32 C31 H331 108.340 3.000 -LOS C32 C31 C30 111.000 3.000 -LOS C32 C31 N26 105.000 3.000 -LOS H331 C31 C30 108.340 3.000 -LOS H331 C31 N26 109.470 3.000 -LOS C30 C31 N26 105.000 3.000 -LOS C31 C30 H301 109.470 3.000 -LOS C31 C30 H302 109.470 3.000 -LOS C31 C30 C29 111.000 3.000 -LOS H301 C30 H302 107.900 3.000 -LOS H301 C30 C29 109.470 3.000 -LOS H302 C30 C29 109.470 3.000 -LOS C30 C29 H291 109.470 3.000 -LOS C30 C29 H292 109.470 3.000 -LOS C30 C29 C28 111.000 3.000 -LOS H291 C29 H292 107.900 3.000 -LOS H291 C29 C28 109.470 3.000 -LOS H292 C29 C28 109.470 3.000 -LOS C29 C28 H281 109.470 3.000 -LOS C29 C28 H282 109.470 3.000 -LOS C29 C28 C27 111.000 3.000 -LOS H281 C28 H282 107.900 3.000 -LOS H281 C28 C27 109.470 3.000 -LOS H282 C28 C27 109.470 3.000 -LOS C28 C27 H272 109.470 3.000 -LOS C28 C27 H271 109.470 3.000 -LOS C28 C27 N26 105.000 3.000 -LOS H272 C27 H271 107.900 3.000 -LOS H272 C27 N26 109.470 3.000 -LOS H271 C27 N26 109.470 3.000 -LOS C31 N26 OS 120.000 3.000 -LOS C31 N26 C27 112.000 3.000 -LOS OS N26 C27 120.000 3.000 -LOS OS N13 C12 120.000 3.000 -LOS OS N13 C8 120.000 3.000 -LOS C12 N13 C8 112.000 3.000 -LOS N13 C12 H121 109.470 3.000 -LOS N13 C12 H122 109.470 3.000 -LOS N13 C12 C11 105.000 3.000 -LOS H121 C12 H122 107.900 3.000 -LOS H121 C12 C11 109.470 3.000 -LOS H122 C12 C11 109.470 3.000 -LOS C12 C11 H111 109.470 3.000 -LOS C12 C11 H112 109.470 3.000 -LOS C12 C11 C10 111.000 3.000 -LOS H111 C11 H112 107.900 3.000 -LOS H111 C11 C10 109.470 3.000 -LOS H112 C11 C10 109.470 3.000 -LOS C11 C10 H101 109.470 3.000 -LOS C11 C10 H102 109.470 3.000 -LOS C11 C10 C9 111.000 3.000 -LOS H101 C10 H102 107.900 3.000 -LOS H101 C10 C9 109.470 3.000 -LOS H102 C10 C9 109.470 3.000 -LOS C10 C9 H92 109.470 3.000 -LOS C10 C9 H91 109.470 3.000 -LOS C10 C9 C8 111.000 3.000 -LOS H92 C9 H91 107.900 3.000 -LOS H92 C9 C8 109.470 3.000 -LOS H91 C9 C8 109.470 3.000 -LOS N13 C8 H88 109.470 3.000 -LOS N13 C8 C7 105.000 3.000 -LOS N13 C8 C9 105.000 3.000 -LOS H88 C8 C7 108.340 3.000 -LOS H88 C8 C9 108.340 3.000 -LOS C7 C8 C9 111.000 3.000 -LOS C8 C7 H77 108.340 3.000 -LOS C8 C7 N2 105.000 3.000 -LOS C8 C7 C6 109.470 3.000 -LOS H77 C7 N2 109.470 3.000 -LOS H77 C7 C6 108.810 3.000 -LOS N2 C7 C6 111.600 3.000 -LOS C7 N2 OS 120.000 3.000 -LOS C7 N2 C3 112.000 3.000 -LOS OS N2 C3 120.000 3.000 -LOS C7 C6 H61 120.000 3.000 -LOS C7 C6 C5 120.000 3.000 -LOS H61 C6 C5 120.000 3.000 -LOS C6 C5 H51 120.000 3.000 -LOS C6 C5 C4 120.000 3.000 -LOS H51 C5 C4 120.000 3.000 -LOS C5 C4 H41 109.470 3.000 -LOS C5 C4 H42 109.470 3.000 -LOS C5 C4 C3 109.470 3.000 -LOS H41 C4 H42 107.900 3.000 -LOS H41 C4 C3 109.470 3.000 -LOS H42 C4 C3 109.470 3.000 -LOS C4 C3 H32 109.470 3.000 -LOS C4 C3 H31 109.470 3.000 -LOS C4 C3 N2 105.000 3.000 -LOS H32 C3 H31 107.900 3.000 -LOS H32 C3 N2 109.470 3.000 -LOS H31 C3 N2 109.470 3.000 +LOS OS N26 C27 121.2895 5.0 +LOS OS N26 C31 121.2895 5.0 +LOS OS N13 C12 121.2895 5.0 +LOS OS N13 C8 121.2895 5.0 +LOS OS N2 C3 121.2895 5.0 +LOS OS N2 C7 121.2895 5.0 +LOS OS N37 C36 121.2895 5.0 +LOS OS N37 C32 121.2895 5.0 +LOS OS ND1 CG 127.7945 5.0 +LOS OS ND1 CE1 127.7945 5.0 +LOS C3 N2 C7 117.421 1.50 +LOS N2 C3 C4 123.665 1.50 +LOS N2 C3 H3 117.868 1.86 +LOS C4 C3 H3 118.470 1.50 +LOS C3 C4 C5 118.494 1.50 +LOS C3 C4 H4 120.683 1.50 +LOS C5 C4 H4 120.818 1.50 +LOS C4 C5 C6 119.277 1.50 +LOS C4 C5 H5 120.455 1.50 +LOS C6 C5 H5 120.268 1.50 +LOS C5 C6 C7 119.060 1.50 +LOS C5 C6 H6 120.573 1.50 +LOS C7 C6 H6 120.367 1.50 +LOS N2 C7 C6 122.085 1.50 +LOS N2 C7 C8 116.581 1.50 +LOS C6 C7 C8 121.334 1.50 +LOS C7 C8 C9 121.334 1.50 +LOS C7 C8 N13 116.581 1.50 +LOS C9 C8 N13 122.085 1.50 +LOS C8 C9 C10 119.060 1.50 +LOS C8 C9 H9 120.367 1.50 +LOS C10 C9 H9 120.573 1.50 +LOS ND1 CG CD2 110.142 3.00 +LOS ND1 CG HG 124.507 2.79 +LOS CD2 CG HG 125.351 1.50 +LOS C9 C10 C11 119.277 1.50 +LOS C9 C10 H10 120.268 1.50 +LOS C11 C10 H10 120.455 1.50 +LOS C10 C11 C12 118.494 1.50 +LOS C10 C11 H11 120.818 1.50 +LOS C12 C11 H11 120.683 1.50 +LOS C11 C12 N13 123.665 1.50 +LOS C11 C12 H12 118.470 1.50 +LOS N13 C12 H12 117.868 1.86 +LOS C12 N13 C8 117.421 1.50 +LOS C27 N26 C31 117.421 1.50 +LOS N26 C27 C28 123.665 1.50 +LOS N26 C27 H27 117.868 1.86 +LOS C28 C27 H27 118.470 1.50 +LOS C27 C28 C29 118.494 1.50 +LOS C27 C28 H28 120.683 1.50 +LOS C29 C28 H28 120.818 1.50 +LOS C28 C29 C30 119.277 1.50 +LOS C28 C29 H29 120.455 1.50 +LOS C30 C29 H29 120.268 1.50 +LOS C29 C30 C31 119.060 1.50 +LOS C29 C30 H30 120.573 1.50 +LOS C31 C30 H30 120.367 1.50 +LOS N26 C31 C30 122.085 1.50 +LOS N26 C31 C32 116.581 1.50 +LOS C30 C31 C32 121.334 1.50 +LOS C31 C32 C33 121.334 1.50 +LOS C31 C32 N37 116.581 1.50 +LOS C33 C32 N37 122.085 1.50 +LOS C32 C33 C34 119.060 1.50 +LOS C32 C33 H33 120.367 1.50 +LOS C34 C33 H33 120.573 1.50 +LOS C33 C34 C35 119.277 1.50 +LOS C33 C34 H34 120.268 1.50 +LOS C35 C34 H34 120.455 1.50 +LOS C34 C35 C36 118.494 1.50 +LOS C34 C35 H35 120.818 1.50 +LOS C36 C35 H35 120.683 1.50 +LOS C35 C36 N37 123.665 1.50 +LOS C35 C36 H36 118.470 1.50 +LOS N37 C36 H36 117.868 1.86 +LOS C36 N37 C32 117.421 1.50 +LOS CG ND1 CE1 104.411 3.00 +LOS CG CD2 NE2 110.142 3.00 +LOS CG CD2 HD2 125.351 1.50 +LOS NE2 CD2 HD2 124.507 2.79 +LOS ND1 CE1 NE2 110.895 1.58 +LOS ND1 CE1 HE1 124.553 1.50 +LOS NE2 CE1 HE1 124.553 1.50 +LOS CD2 NE2 CE1 104.411 3.00 +LOS N2 OS ND1 90.23 8.35 +LOS N2 OS N13 90.23 8.35 +LOS N2 OS N26 90.23 8.35 +LOS N2 OS N37 174.37 9.37 +LOS ND1 OS N13 174.37 9.37 +LOS ND1 OS N26 90.23 8.35 +LOS ND1 OS N37 90.23 8.35 +LOS N13 OS N26 90.23 8.35 +LOS N13 OS N37 90.23 8.35 +LOS N26 OS N37 90.23 8.35 loop_ _chem_comp_tor.comp_id @@ -441,98 +387,158 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -LOS var_1 HE21 NE2 CD2 CG -120.000 20.000 3 -LOS var_2 HE21 NE2 CE1 ND1 120.000 20.000 3 -LOS var_3 NE2 CE1 ND1 OS 180.000 20.000 1 -LOS var_4 CE1 ND1 CG CD2 0.000 20.000 1 -LOS var_5 ND1 CG CD2 NE2 0.000 20.000 3 -LOS var_6 CE1 ND1 OS N13 0.000 20.000 1 -LOS var_7 C7 N2 OS N13 0.000 20.000 1 -LOS var_8 C31 N26 OS N37 0.000 20.000 1 -LOS var_9 C32 N37 OS N26 0.000 20.000 1 -LOS var_10 OS N37 C36 C35 180.000 20.000 1 -LOS var_11 N37 C36 C35 C34 0.000 20.000 3 -LOS var_12 C36 C35 C34 C33 0.000 20.000 3 -LOS var_13 C35 C34 C33 C32 0.000 20.000 3 -LOS var_14 OS N37 C32 C31 0.000 20.000 3 -LOS var_15 N37 C32 C33 C34 0.000 20.000 3 -LOS var_16 N37 C32 C31 N26 0.000 20.000 3 -LOS var_17 C32 C31 C30 C29 180.000 20.000 3 -LOS var_18 C31 C30 C29 C28 0.000 20.000 3 -LOS var_19 C30 C29 C28 C27 0.000 20.000 3 -LOS var_20 C29 C28 C27 N26 0.000 20.000 3 -LOS var_21 C32 C31 N26 OS 0.000 20.000 3 -LOS var_22 C31 N26 C27 C28 0.000 20.000 1 -LOS var_23 C8 N13 OS N2 0.000 20.000 1 -LOS var_24 OS N13 C12 C11 180.000 20.000 1 -LOS var_25 N13 C12 C11 C10 0.000 20.000 3 -LOS var_26 C12 C11 C10 C9 0.000 20.000 3 -LOS var_27 C11 C10 C9 C8 0.000 20.000 3 -LOS var_28 OS N13 C8 C7 0.000 20.000 3 -LOS var_29 N13 C8 C9 C10 0.000 20.000 3 -LOS var_30 N13 C8 C7 C6 180.000 20.000 3 -LOS var_31 C8 C7 N2 OS 0.000 20.000 3 -LOS var_32 C7 N2 C3 C4 0.000 20.000 1 -LOS var_33 C8 C7 C6 C5 180.000 20.000 1 -LOS var_34 C7 C6 C5 C4 0.000 20.000 1 -LOS var_35 C6 C5 C4 C3 0.000 20.000 1 -LOS var_36 C5 C4 C3 N2 0.000 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -LOS chir_01 C7 N2 C6 C8 positiv . . . . . -LOS chir_02 C8 C7 C9 N13 negativ . . . . . -LOS chir_03 C31 N26 C30 C32 negativ . . . . . -LOS chir_04 C32 C31 C33 N37 positiv . . . . . -LOS chir_05 OS ND1 N26 N13 cross4 N37 . N2 . . +LOS const_0 C4 C3 N2 C7 0.000 0.0 1 +LOS const_1 C6 C7 N2 C3 0.000 0.0 1 +LOS const_2 C10 C11 C12 N13 0.000 0.0 1 +LOS const_3 C11 C12 N13 C8 0.000 0.0 1 +LOS const_4 C28 C27 N26 C31 0.000 0.0 1 +LOS const_5 C30 C31 N26 C27 0.000 0.0 1 +LOS const_6 N26 C27 C28 C29 0.000 0.0 1 +LOS const_7 C27 C28 C29 C30 0.000 0.0 1 +LOS const_8 C28 C29 C30 C31 0.000 0.0 1 +LOS const_9 C29 C30 C31 N26 0.000 0.0 1 +LOS sp2_sp2_1 N26 C31 C32 C33 0.000 5.0 2 +LOS const_10 C31 C32 C33 C34 180.000 0.0 1 +LOS const_11 C31 C32 N37 C36 180.000 0.0 1 +LOS const_12 N2 C3 C4 C5 0.000 0.0 1 +LOS const_13 C32 C33 C34 C35 0.000 0.0 1 +LOS const_14 C33 C34 C35 C36 0.000 0.0 1 +LOS const_15 C34 C35 C36 N37 0.000 0.0 1 +LOS const_16 C35 C36 N37 C32 0.000 0.0 1 +LOS const_17 NE2 CE1 ND1 CG 0.000 0.0 1 +LOS const_18 CG CD2 NE2 CE1 0.000 0.0 1 +LOS const_19 ND1 CE1 NE2 CD2 0.000 0.0 1 +LOS const_20 C3 C4 C5 C6 0.000 0.0 1 +LOS const_21 C4 C5 C6 C7 0.000 0.0 1 +LOS const_22 C5 C6 C7 N2 0.000 0.0 1 +LOS sp2_sp2_2 N2 C7 C8 C9 0.000 5.0 2 +LOS const_23 C7 C8 N13 C12 180.000 0.0 1 +LOS const_24 C7 C8 C9 C10 180.000 0.0 1 +LOS const_25 C11 C10 C9 C8 0.000 0.0 1 +LOS const_26 CD2 CG ND1 CE1 0.000 0.0 1 +LOS const_27 NE2 CD2 CG ND1 0.000 0.0 1 +LOS const_28 C9 C10 C11 C12 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -LOS plan-1 N2 0.020 -LOS plan-1 OS 0.020 -LOS plan-1 C3 0.020 -LOS plan-1 C7 0.020 -LOS plan-2 C5 0.020 -LOS plan-2 C4 0.020 -LOS plan-2 C6 0.020 -LOS plan-2 H51 0.020 -LOS plan-2 H61 0.020 -LOS plan-3 C6 0.020 -LOS plan-3 C5 0.020 -LOS plan-3 C7 0.020 -LOS plan-3 H61 0.020 -LOS plan-3 H51 0.020 -LOS plan-4 N13 0.020 -LOS plan-4 OS 0.020 -LOS plan-4 C8 0.020 -LOS plan-4 C12 0.020 -LOS plan-5 N26 0.020 -LOS plan-5 OS 0.020 -LOS plan-5 C27 0.020 -LOS plan-5 C31 0.020 -LOS plan-6 N37 0.020 -LOS plan-6 OS 0.020 -LOS plan-6 C32 0.020 -LOS plan-6 C36 0.020 -LOS plan-7 ND1 0.020 -LOS plan-7 OS 0.020 -LOS plan-7 CG 0.020 -LOS plan-7 CE1 0.020 -LOS plan-8 NE2 0.020 -LOS plan-8 CD2 0.020 -LOS plan-8 CE1 0.020 -LOS plan-8 HE21 0.020 +LOS plan-6 OS 0.060 +LOS plan-6 N26 0.060 +LOS plan-6 C27 0.060 +LOS plan-6 C31 0.060 +LOS plan-7 OS 0.060 +LOS plan-7 N13 0.060 +LOS plan-7 C12 0.060 +LOS plan-7 C8 0.060 +LOS plan-8 OS 0.060 +LOS plan-8 N2 0.060 +LOS plan-8 C3 0.060 +LOS plan-8 C7 0.060 +LOS plan-9 OS 0.060 +LOS plan-9 N37 0.060 +LOS plan-9 C36 0.060 +LOS plan-9 C32 0.060 +LOS plan-10 OS 0.060 +LOS plan-10 ND1 0.060 +LOS plan-10 CG 0.060 +LOS plan-10 CE1 0.060 +LOS plan-1 C3 0.020 +LOS plan-1 C4 0.020 +LOS plan-1 C5 0.020 +LOS plan-1 C6 0.020 +LOS plan-1 C7 0.020 +LOS plan-1 C8 0.020 +LOS plan-1 H3 0.020 +LOS plan-1 H4 0.020 +LOS plan-1 H5 0.020 +LOS plan-1 H6 0.020 +LOS plan-1 N2 0.020 +LOS plan-2 C10 0.020 +LOS plan-2 C11 0.020 +LOS plan-2 C12 0.020 +LOS plan-2 C7 0.020 +LOS plan-2 C8 0.020 +LOS plan-2 C9 0.020 +LOS plan-2 H10 0.020 +LOS plan-2 H11 0.020 +LOS plan-2 H12 0.020 +LOS plan-2 H9 0.020 +LOS plan-2 N13 0.020 +LOS plan-3 C27 0.020 +LOS plan-3 C28 0.020 +LOS plan-3 C29 0.020 +LOS plan-3 C30 0.020 +LOS plan-3 C31 0.020 +LOS plan-3 C32 0.020 +LOS plan-3 H27 0.020 +LOS plan-3 H28 0.020 +LOS plan-3 H29 0.020 +LOS plan-3 H30 0.020 +LOS plan-3 N26 0.020 +LOS plan-4 C31 0.020 +LOS plan-4 C32 0.020 +LOS plan-4 C33 0.020 +LOS plan-4 C34 0.020 +LOS plan-4 C35 0.020 +LOS plan-4 C36 0.020 +LOS plan-4 H33 0.020 +LOS plan-4 H34 0.020 +LOS plan-4 H35 0.020 +LOS plan-4 H36 0.020 +LOS plan-4 N37 0.020 +LOS plan-5 CD2 0.020 +LOS plan-5 CE1 0.020 +LOS plan-5 CG 0.020 +LOS plan-5 HD2 0.020 +LOS plan-5 HE1 0.020 +LOS plan-5 HG 0.020 +LOS plan-5 ND1 0.020 +LOS plan-5 NE2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +LOS ring-1 N2 YES +LOS ring-1 C3 YES +LOS ring-1 C4 YES +LOS ring-1 C5 YES +LOS ring-1 C6 YES +LOS ring-1 C7 YES +LOS ring-2 C8 YES +LOS ring-2 C9 YES +LOS ring-2 C10 YES +LOS ring-2 C11 YES +LOS ring-2 C12 YES +LOS ring-2 N13 YES +LOS ring-3 N26 YES +LOS ring-3 C27 YES +LOS ring-3 C28 YES +LOS ring-3 C29 YES +LOS ring-3 C30 YES +LOS ring-3 C31 YES +LOS ring-4 C32 YES +LOS ring-4 C33 YES +LOS ring-4 C34 YES +LOS ring-4 C35 YES +LOS ring-4 C36 YES +LOS ring-4 N37 YES +LOS ring-5 CG YES +LOS ring-5 ND1 YES +LOS ring-5 CD2 YES +LOS ring-5 CE1 YES +LOS ring-5 NE2 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LOS acedrg 311 'dictionary generator' +LOS 'acedrg_database' 12 'data source' +LOS rdkit 2019.09.1 'Chemoinformatics tool' +LOS servalcat 0.4.95 'optimization tool' +LOS metalCoord 0.1.63 'metal coordination analysis' diff --git a/l/LPJ.cif b/l/LPJ.cif new file mode 100644 index 000000000..23ab4f3e7 --- /dev/null +++ b/l/LPJ.cif @@ -0,0 +1,97 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +LPJ LPJ "FE(6)-S(7) CLUSTER" NON-POLYMER 7 0 . + +data_comp_LPJ +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +LPJ FE2 FE2 FE FE 0.00 42.510 6.963 -8.460 +LPJ FE3 FE3 FE FE 0.00 41.470 9.103 -8.371 +LPJ FE4 FE4 FE FE 0.00 40.778 6.689 -6.849 +LPJ S1 S1 S S -2.00 42.881 5.571 -6.705 +LPJ S2A S2A S S -2.00 43.808 8.804 -8.742 +LPJ S4A S4A S S -2.00 40.421 7.115 -9.170 +LPJ S3A S3A S S -2.00 41.324 8.813 -6.064 +LPJ FE6 FE6 FE FE 0.00 43.446 3.293 -4.869 +LPJ FE7 FE7 FE FE 0.00 43.186 4.552 -2.557 +LPJ FE8 FE8 FE FE 0.00 43.735 5.714 -4.542 +LPJ S2B S2B S S -2.00 41.474 3.395 -3.750 +LPJ S3B S3B S S -2.00 45.248 4.186 -3.816 +LPJ S4B S4B S S -2.00 42.579 6.827 -2.937 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +LPJ FE2 S1 SING 2.33 0.1 2.33 0.1 +LPJ FE2 S2A SING 2.33 0.1 2.33 0.1 +LPJ FE2 S4A SING 2.33 0.1 2.33 0.1 +LPJ FE3 S2A SING 2.33 0.1 2.33 0.1 +LPJ FE3 S4A SING 2.33 0.1 2.33 0.1 +LPJ FE3 S3A SING 2.33 0.1 2.33 0.1 +LPJ FE4 S1 SING 2.33 0.1 2.33 0.1 +LPJ FE4 S4A SING 2.33 0.1 2.33 0.1 +LPJ FE4 S3A SING 2.33 0.1 2.33 0.1 +LPJ S1 FE8 SING 2.33 0.1 2.33 0.1 +LPJ FE6 S2B SING 2.33 0.1 2.33 0.1 +LPJ FE6 S3B SING 2.33 0.1 2.33 0.1 +LPJ FE7 S2B SING 2.33 0.1 2.33 0.1 +LPJ FE7 S3B SING 2.33 0.1 2.33 0.1 +LPJ FE7 S4B SING 2.33 0.1 2.33 0.1 +LPJ FE8 S3B SING 2.33 0.1 2.33 0.1 +LPJ FE8 S4B SING 2.33 0.1 2.33 0.1 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LPJ acedrg 311 'dictionary generator' +LPJ 'acedrg_database' 12 'data source' +LPJ rdkit 2019.09.1 'Chemoinformatics tool' +LPJ metalCoord 0.1.63 'metal coordination analysis' +LPJ servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +LPJ S1 FE2 S2A 120.0 5.0 +LPJ S1 FE2 S4A 120.0 5.0 +LPJ S2A FE2 S4A 120.0 5.0 +LPJ S2A FE3 S4A 101.53 5.0 +LPJ S2A FE3 S3A 101.54 5.0 +LPJ S4A FE3 S3A 101.54 5.0 +LPJ S1 FE4 S4A 101.54 5.0 +LPJ S1 FE4 S3A 101.53 5.0 +LPJ S4A FE4 S3A 101.54 5.0 +LPJ S2B FE6 S3B 120.0 5.0 +LPJ S2B FE7 S3B 101.53 5.0 +LPJ S2B FE7 S4B 101.54 5.0 +LPJ S3B FE7 S4B 101.54 5.0 +LPJ S1 FE8 S3B 120.0 5.0 +LPJ S1 FE8 S4B 120.0 5.0 +LPJ S3B FE8 S4B 120.0 5.0 diff --git a/l/LPT_LPT.cif b/l/LPT_LPT.cif index 078055af8..a24f21a78 100644 --- a/l/LPT_LPT.cif +++ b/l/LPT_LPT.cif @@ -7,43 +7,44 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -LPT LPT 'CIS-(AMMINE)(CYCLOHEXYLAMINE)PLATINU' NON-POLYMER 25 9 . +LPT LPT "CIS-(AMMINE)(CYCLOHEXYLAMINE)PLATINUM(II) COMPLEX" NON-POLYMER 24 8 . data_comp_LPT loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LPT N1 N NT3 0.000 0.000 0.000 0.000 -LPT HN11 H H 0.000 0.673 0.767 -0.016 -LPT HN12 H H 0.000 -0.774 0.066 -0.662 -LPT HN13 H H 0.000 -0.264 0.089 0.961 -LPT PT PT PT 2.000 0.707 -1.814 -0.514 -LPT N2 N NT2 0.000 2.258 -1.946 0.813 -LPT HN21 H H 0.000 2.452 -0.963 1.066 -LPT HN22 H H 0.000 3.039 -2.314 0.245 -LPT C3 C CH1 0.000 2.118 -2.747 2.030 -LPT H3 H H 0.000 2.059 -2.079 2.901 -LPT C8 C CH2 0.000 3.339 -3.668 2.176 -LPT H82 H H 0.000 4.259 -3.081 2.218 -LPT H81 H H 0.000 3.393 -4.368 1.340 -LPT C4 C CH2 0.000 0.871 -3.601 1.969 -LPT H41 H H 0.000 0.969 -4.321 1.154 -LPT H42 H H 0.000 0.006 -2.959 1.784 -LPT C5 C CH2 0.000 0.683 -4.338 3.275 -LPT H51 H H 0.000 -0.223 -4.945 3.213 -LPT H52 H H 0.000 0.577 -3.610 4.082 -LPT C6 C CH2 0.000 1.877 -5.234 3.551 -LPT H61 H H 0.000 1.898 -6.032 2.806 -LPT H62 H H 0.000 1.766 -5.671 4.546 -LPT C7 C CH2 0.000 3.167 -4.445 3.486 -LPT H72 H H 0.000 3.990 -5.154 3.600 -LPT H71 H H 0.000 3.168 -3.749 4.327 +LPT PT PT PT PT 0.00 23.488 28.205 29.936 +LPT C8 C8 C CH2 0 23.778 27.978 34.315 +LPT C7 C7 C CH2 0 22.964 27.294 35.422 +LPT C6 C6 C CH2 0 22.623 25.843 35.076 +LPT C5 C5 C CH2 0 21.970 25.712 33.694 +LPT C4 C4 C CH2 0 22.793 26.401 32.597 +LPT C3 C3 C CH1 0 23.134 27.852 32.934 +LPT N2 N2 N N32 1 24.007 28.455 31.885 +LPT N1 N1 N N33 1 22.004 29.572 29.908 +LPT H81 H81 H H 0 24.679 27.582 34.286 +LPT H82 H82 H H 0 23.879 28.932 34.534 +LPT H71 H71 H H 0 22.133 27.796 35.570 +LPT H72 H72 H H 0 23.480 27.313 36.258 +LPT H61 H61 H H 0 22.011 25.486 35.755 +LPT H62 H62 H H 0 23.444 25.304 35.097 +LPT H51 H51 H H 0 21.071 26.108 33.722 +LPT H52 H52 H H 0 21.873 24.761 33.473 +LPT H41 H41 H H 0 22.283 26.379 31.757 +LPT H42 H42 H H 0 23.628 25.900 32.455 +LPT H3 H3 H H 0 22.283 28.376 32.942 +LPT HN21 HN21 H H 0 24.064 29.334 32.004 +LPT HN22 HN22 H H 0 24.834 28.131 31.925 +LPT HN11 HN11 H H 0 21.216 29.192 30.109 +LPT HN12 HN12 H H 0 21.932 29.946 29.094 +LPT HN13 HN13 H H 0 22.157 30.227 30.502 loop_ _chem_comp_tree.comp_id @@ -51,67 +52,97 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -LPT N1 n/a PT START -LPT HN11 N1 . . -LPT HN12 N1 . . -LPT HN13 N1 . . -LPT PT N1 N2 . -LPT N2 PT C3 . -LPT HN21 N2 . . -LPT HN22 N2 . . -LPT C3 N2 C4 . -LPT H3 C3 . . -LPT C8 C3 H81 . -LPT H82 C8 . . -LPT H81 C8 . . -LPT C4 C3 C5 . -LPT H41 C4 . . -LPT H42 C4 . . -LPT C5 C4 C6 . -LPT H51 C5 . . -LPT H52 C5 . . -LPT C6 C5 C7 . -LPT H61 C6 . . -LPT H62 C6 . . -LPT C7 C6 H71 . -LPT H72 C7 . . -LPT H71 C7 . END -LPT C8 C7 . ADD +LPT N1 n/a PT START +LPT HN11 N1 . . +LPT HN12 N1 . . +LPT HN13 N1 . . +LPT PT N1 N2 . +LPT N2 PT C3 . +LPT HN21 N2 . . +LPT HN22 N2 . . +LPT C3 N2 C4 . +LPT H3 C3 . . +LPT C8 C3 H81 . +LPT H82 C8 . . +LPT H81 C8 . . +LPT C4 C3 C5 . +LPT H41 C4 . . +LPT H42 C4 . . +LPT C5 C4 C6 . +LPT H51 C5 . . +LPT H52 C5 . . +LPT C6 C5 C7 . +LPT H61 C6 . . +LPT H62 C6 . . +LPT C7 C6 H71 . +LPT H72 C7 . . +LPT H71 C7 . END +LPT C8 C7 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LPT C8 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,4|H<1>} +LPT C7 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<3>,3|H<1>} +LPT C6 C[6](C[6]C[6]HH)2(H)2{1|C<4>,4|H<1>} +LPT C5 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<3>,3|H<1>} +LPT C4 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,4|H<1>} +LPT C3 C[6](C[6]C[6]HH)2(NHH)(H){1|C<4>,4|H<1>} +LPT N2 N(C[6]C[6]2H)(H)2 +LPT N1 N(H)3 +LPT H81 H(C[6]C[6]2H) +LPT H82 H(C[6]C[6]2H) +LPT H71 H(C[6]C[6]2H) +LPT H72 H(C[6]C[6]2H) +LPT H61 H(C[6]C[6]2H) +LPT H62 H(C[6]C[6]2H) +LPT H51 H(C[6]C[6]2H) +LPT H52 H(C[6]C[6]2H) +LPT H41 H(C[6]C[6]2H) +LPT H42 H(C[6]C[6]2H) +LPT H3 H(C[6]C[6]2N) +LPT HN21 H(NC[6]H) +LPT HN22 H(NC[6]H) +LPT HN11 H(NHH) +LPT HN12 H(NHH) +LPT HN13 H(NHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -LPT C8 C7 single 1.524 0.020 1.524 0.020 -LPT C8 C3 single 1.524 0.020 1.524 0.020 -LPT H81 C8 single 1.089 0.010 0.989 0.005 -LPT H82 C8 single 1.089 0.010 0.989 0.005 -LPT C7 C6 single 1.524 0.020 1.524 0.020 -LPT H71 C7 single 1.089 0.010 0.989 0.005 -LPT H72 C7 single 1.089 0.010 0.989 0.005 -LPT C6 C5 single 1.524 0.020 1.524 0.020 -LPT H61 C6 single 1.089 0.010 0.989 0.005 -LPT H62 C6 single 1.089 0.010 0.989 0.005 -LPT C5 C4 single 1.524 0.020 1.524 0.020 -LPT H51 C5 single 1.089 0.010 0.989 0.005 -LPT H52 C5 single 1.089 0.010 0.989 0.005 -LPT C4 C3 single 1.524 0.020 1.524 0.020 -LPT H41 C4 single 1.089 0.010 0.989 0.005 -LPT H42 C4 single 1.089 0.010 0.989 0.005 -LPT C3 N2 single 1.475 0.020 1.475 0.020 -LPT H3 C3 single 1.089 0.010 0.989 0.005 -LPT N2 PT single 2.035 0.020 2.035 0.020 -LPT HN21 N2 single 1.036 0.016 0.914 0.007 -LPT HN22 N2 single 1.036 0.016 0.914 0.007 -LPT PT N1 single 2.035 0.020 2.035 0.020 -LPT HN11 N1 single 1.036 0.016 0.914 0.007 -LPT HN12 N1 single 1.036 0.016 0.914 0.007 -LPT HN13 N1 single 1.036 0.016 0.914 0.007 +LPT N2 PT SINGLE n 2.02 0.03 2.02 0.03 +LPT N1 PT SINGLE n 2.02 0.03 2.02 0.03 +LPT C8 C7 SINGLE n 1.527 0.0109 1.527 0.0109 +LPT C8 C3 SINGLE n 1.519 0.0100 1.519 0.0100 +LPT C7 C6 SINGLE n 1.514 0.0182 1.514 0.0182 +LPT C6 C5 SINGLE n 1.515 0.0198 1.515 0.0198 +LPT C5 C4 SINGLE n 1.527 0.0109 1.527 0.0109 +LPT C4 C3 SINGLE n 1.519 0.0100 1.519 0.0100 +LPT C3 N2 SINGLE n 1.484 0.0124 1.484 0.0124 +LPT C8 H81 SINGLE n 1.092 0.0100 0.984 0.0109 +LPT C8 H82 SINGLE n 1.092 0.0100 0.984 0.0109 +LPT C7 H71 SINGLE n 1.092 0.0100 0.982 0.0133 +LPT C7 H72 SINGLE n 1.092 0.0100 0.982 0.0133 +LPT C6 H61 SINGLE n 1.092 0.0100 0.982 0.0143 +LPT C6 H62 SINGLE n 1.092 0.0100 0.982 0.0143 +LPT C5 H51 SINGLE n 1.092 0.0100 0.982 0.0133 +LPT C5 H52 SINGLE n 1.092 0.0100 0.982 0.0133 +LPT C4 H41 SINGLE n 1.092 0.0100 0.984 0.0109 +LPT C4 H42 SINGLE n 1.092 0.0100 0.984 0.0109 +LPT C3 H3 SINGLE n 1.092 0.0100 0.999 0.0100 +LPT N2 HN21 SINGLE n 1.018 0.0520 0.886 0.0200 +LPT N2 HN22 SINGLE n 1.018 0.0520 0.886 0.0200 +LPT N1 HN11 SINGLE n 1.018 0.0520 0.898 0.0200 +LPT N1 HN12 SINGLE n 1.018 0.0520 0.898 0.0200 +LPT N1 HN13 SINGLE n 1.018 0.0520 0.898 0.0200 loop_ _chem_comp_angle.comp_id @@ -120,55 +151,55 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -LPT HN11 N1 HN12 109.470 3.000 -LPT HN11 N1 HN13 109.470 3.000 -LPT HN12 N1 HN13 109.470 3.000 -LPT HN11 N1 PT 109.500 3.000 -LPT HN12 N1 PT 109.500 3.000 -LPT HN13 N1 PT 109.500 3.000 -LPT N1 PT N2 90.000 3.000 -LPT PT N2 HN21 109.500 3.000 -LPT PT N2 HN22 109.500 3.000 -LPT PT N2 C3 109.500 3.000 -LPT HN21 N2 HN22 109.500 3.000 -LPT HN21 N2 C3 109.500 3.000 -LPT HN22 N2 C3 109.500 3.000 -LPT N2 C3 H3 109.500 3.000 -LPT N2 C3 C8 109.500 3.000 -LPT N2 C3 C4 109.500 3.000 -LPT H3 C3 C8 108.340 3.000 -LPT H3 C3 C4 108.340 3.000 -LPT C8 C3 C4 109.470 3.000 -LPT C3 C8 H82 109.470 3.000 -LPT C3 C8 H81 109.470 3.000 -LPT C3 C8 C7 111.000 3.000 -LPT H82 C8 H81 107.900 3.000 -LPT H82 C8 C7 109.470 3.000 -LPT H81 C8 C7 109.470 3.000 -LPT C3 C4 H41 109.470 3.000 -LPT C3 C4 H42 109.470 3.000 -LPT C3 C4 C5 111.000 3.000 -LPT H41 C4 H42 107.900 3.000 -LPT H41 C4 C5 109.470 3.000 -LPT H42 C4 C5 109.470 3.000 -LPT C4 C5 H51 109.470 3.000 -LPT C4 C5 H52 109.470 3.000 -LPT C4 C5 C6 111.000 3.000 -LPT H51 C5 H52 107.900 3.000 -LPT H51 C5 C6 109.470 3.000 -LPT H52 C5 C6 109.470 3.000 -LPT C5 C6 H61 109.470 3.000 -LPT C5 C6 H62 109.470 3.000 -LPT C5 C6 C7 111.000 3.000 -LPT H61 C6 H62 107.900 3.000 -LPT H61 C6 C7 109.470 3.000 -LPT H62 C6 C7 109.470 3.000 -LPT C6 C7 H72 109.470 3.000 -LPT C6 C7 H71 109.470 3.000 -LPT C6 C7 C8 111.000 3.000 -LPT H72 C7 H71 107.900 3.000 -LPT H72 C7 C8 109.470 3.000 -LPT H71 C7 C8 109.470 3.000 +LPT PT N2 C3 109.47 5.0 +LPT PT N2 HN21 109.47 5.0 +LPT PT N2 HN22 109.47 5.0 +LPT PT N1 HN11 109.47 5.0 +LPT PT N1 HN12 109.47 5.0 +LPT PT N1 HN13 109.47 5.0 +LPT C7 C8 C3 110.633 1.80 +LPT C7 C8 H81 109.465 1.50 +LPT C7 C8 H82 109.465 1.50 +LPT C3 C8 H81 109.299 1.50 +LPT C3 C8 H82 109.299 1.50 +LPT H81 C8 H82 108.064 1.50 +LPT C8 C7 C6 111.327 1.50 +LPT C8 C7 H71 109.346 1.50 +LPT C8 C7 H72 109.346 1.50 +LPT C6 C7 H71 109.360 1.50 +LPT C6 C7 H72 109.360 1.50 +LPT H71 C7 H72 108.037 1.50 +LPT C7 C6 C5 111.147 2.99 +LPT C7 C6 H61 109.360 1.50 +LPT C7 C6 H62 109.360 1.50 +LPT C5 C6 H61 109.360 1.50 +LPT C5 C6 H62 109.360 1.50 +LPT H61 C6 H62 108.037 1.50 +LPT C6 C5 C4 111.327 1.50 +LPT C6 C5 H51 109.360 1.50 +LPT C6 C5 H52 109.360 1.50 +LPT C4 C5 H51 109.346 1.50 +LPT C4 C5 H52 109.346 1.50 +LPT H51 C5 H52 108.037 1.50 +LPT C5 C4 C3 110.633 1.80 +LPT C5 C4 H41 109.465 1.50 +LPT C5 C4 H42 109.465 1.50 +LPT C3 C4 H41 109.299 1.50 +LPT C3 C4 H42 109.299 1.50 +LPT H41 C4 H42 108.064 1.50 +LPT C8 C3 C4 110.746 1.50 +LPT C8 C3 N2 111.109 3.00 +LPT C8 C3 H3 108.625 1.50 +LPT C4 C3 N2 111.109 3.00 +LPT C4 C3 H3 108.625 1.50 +LPT N2 C3 H3 108.015 1.76 +LPT C3 N2 HN21 110.199 3.00 +LPT C3 N2 HN22 110.199 3.00 +LPT HN21 N2 HN22 108.175 3.00 +LPT HN11 N1 HN12 107.512 3.00 +LPT HN11 N1 HN13 107.512 3.00 +LPT HN12 N1 HN13 107.512 3.00 +LPT N2 PT N1 90.01 6.28 loop_ _chem_comp_tor.comp_id @@ -180,15 +211,13 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -LPT var_1 HN11 N1 PT N2 0.000 20.000 1 -LPT var_2 HN21 N2 PT N1 0.000 20.000 1 -LPT var_3 PT N2 C3 C4 11.375 20.000 1 -LPT var_4 N2 C3 C8 C7 180.000 20.000 3 -LPT var_5 C3 C8 C7 C6 60.000 20.000 3 -LPT var_6 N2 C3 C4 C5 180.000 20.000 3 -LPT var_7 C3 C4 C5 C6 -60.000 20.000 3 -LPT var_8 C4 C5 C6 C7 60.000 20.000 3 -LPT var_9 C5 C6 C7 C8 -60.000 20.000 3 +LPT sp3_sp3_1 C6 C7 C8 C3 60.000 10.0 3 +LPT sp3_sp3_2 N2 C3 C8 C7 -60.000 10.0 3 +LPT sp3_sp3_3 C5 C6 C7 C8 -60.000 10.0 3 +LPT sp3_sp3_4 C4 C5 C6 C7 60.000 10.0 3 +LPT sp3_sp3_5 C3 C4 C5 C6 -60.000 10.0 3 +LPT sp3_sp3_6 N2 C3 C4 C5 -60.000 10.0 3 +LPT sp3_sp3_7 C8 C3 N2 HN21 60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -198,5 +227,27 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -LPT chir_01 C3 C8 C4 N2 positiv -LPT chir_02 PT N1 . N2 cross1 +LPT chir_1 C3 N2 C8 C4 both + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +LPT ring-1 C8 NO +LPT ring-1 C7 NO +LPT ring-1 C6 NO +LPT ring-1 C5 NO +LPT ring-1 C4 NO +LPT ring-1 C3 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LPT acedrg 311 'dictionary generator' +LPT 'acedrg_database' 12 'data source' +LPT rdkit 2019.09.1 'Chemoinformatics tool' +LPT servalcat 0.4.93 'optimization tool' +LPT metalCoord 0.1.63 'metal coordination analysis' diff --git a/l/LRU.cif b/l/LRU.cif index c4f7eb063..288a5aaae 100644 --- a/l/LRU.cif +++ b/l/LRU.cif @@ -7,89 +7,68 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -LRU LRU '. ' NON-POLYMER 71 30 . +LRU LRU "LAMBDA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE RUTHENIUM (II)" NON-POLYMER 48 29 . data_comp_LRU loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LRU HE21 H H 0.000 0.217 0.931 0.427 -LRU NE2 N NH1 0.000 -0.656 0.458 0.616 -LRU CD2 C CH2 0.000 -0.969 -0.507 1.703 -LRU HD22 H H 0.000 -0.319 -0.381 2.571 -LRU HD21 H H 0.000 -0.926 -1.544 1.364 -LRU CE1 C CH2 0.000 -1.939 0.558 -0.126 -LRU HE11 H H 0.000 -2.075 -0.287 -0.805 -LRU HE12 H H 0.000 -2.003 1.491 -0.690 -LRU ND1 N NT 0.000 -2.993 0.534 0.911 -LRU CG C CH2 0.000 -2.421 -0.151 2.090 -LRU HG2 H H 0.000 -2.971 -1.065 2.324 -LRU HG1 H H 0.000 -2.416 0.503 2.965 -LRU RU RU RU 2.000 -4.538 -0.708 0.179 -LRU N37 N NT 0.000 -5.239 0.725 -1.219 -LRU C36 C CH2 0.000 -4.582 2.005 -1.063 -LRU H361 H H 0.000 -3.514 1.896 -1.263 -LRU H362 H H 0.000 -4.725 2.368 -0.043 -LRU C35 C CH2 0.000 -5.191 3.006 -2.053 -LRU H351 H H 0.000 -4.965 2.677 -3.069 -LRU H352 H H 0.000 -4.743 3.987 -1.882 -LRU C34 C CH2 0.000 -6.709 3.097 -1.869 -LRU H341 H H 0.000 -7.132 3.761 -2.626 -LRU H342 H H 0.000 -6.936 3.488 -0.875 -LRU C33 C CH2 0.000 -7.313 1.697 -2.020 -LRU H33B H H 0.000 -7.083 1.266 -2.996 -LRU H33A H H 0.000 -8.396 1.713 -1.877 -LRU C32 C CH1 0.000 -6.664 0.853 -0.921 -LRU H332 H H 0.000 -6.762 1.401 0.026 -LRU C31 C CH1 0.000 -7.242 -0.570 -0.706 -LRU H331 H H 0.000 -7.565 -0.641 0.342 -LRU C30 C CH2 0.000 -8.435 -0.951 -1.583 -LRU H301 H H 0.000 -8.132 -1.081 -2.624 -LRU H302 H H 0.000 -9.223 -0.198 -1.526 -LRU C29 C CH2 0.000 -8.957 -2.283 -1.030 -LRU H291 H H 0.000 -9.811 -2.624 -1.618 -LRU H292 H H 0.000 -9.258 -2.164 0.012 -LRU C28 C CH2 0.000 -7.828 -3.315 -1.122 -LRU H281 H H 0.000 -7.584 -3.479 -2.174 -LRU H282 H H 0.000 -8.168 -4.252 -0.677 -LRU C27 C CH2 0.000 -6.580 -2.817 -0.379 -LRU H272 H H 0.000 -5.778 -3.547 -0.503 -LRU H271 H H 0.000 -6.817 -2.716 0.683 -LRU N26 N NT 0.000 -6.157 -1.541 -0.902 -LRU N13 N NT 0.000 -4.128 -2.238 1.565 -LRU C12 C CH2 0.000 -4.329 -3.578 1.060 -LRU H121 H H 0.000 -3.707 -3.734 0.176 -LRU H122 H H 0.000 -5.379 -3.716 0.793 -LRU C11 C CH2 0.000 -3.936 -4.595 2.153 -LRU H111 H H 0.000 -2.877 -4.475 2.388 -LRU H112 H H 0.000 -4.112 -5.606 1.779 -LRU C10 C CH2 0.000 -4.773 -4.363 3.419 -LRU H101 H H 0.000 -4.470 -5.051 4.211 -LRU H102 H H 0.000 -5.836 -4.497 3.207 -LRU C9 C CH2 0.000 -4.518 -2.916 3.869 -LRU H92 H H 0.000 -3.456 -2.714 4.026 -LRU H91 H H 0.000 -5.073 -2.661 4.774 -LRU C8 C CH1 0.000 -5.034 -2.070 2.693 -LRU H88 H H 0.000 -5.994 -2.511 2.390 -LRU C7 C CH1 0.000 -5.296 -0.595 2.949 -LRU H77 H H 0.000 -4.327 -0.111 3.132 -LRU N2 N NT 0.000 -5.840 -0.041 1.703 -LRU C6 C C1 0.000 -6.211 -0.225 4.085 -LRU H61 H H 0.000 -6.296 -0.882 4.934 -LRU C5 C C1 0.000 -6.904 0.882 4.058 -LRU H51 H H 0.000 -7.551 1.127 4.884 -LRU C4 C CH2 0.000 -6.808 1.819 2.883 -LRU H41 H H 0.000 -6.624 2.831 3.251 -LRU H42 H H 0.000 -7.753 1.799 2.336 -LRU C3 C CH2 0.000 -5.664 1.397 1.947 -LRU H32 H H 0.000 -4.692 1.572 2.413 -LRU H31 H H 0.000 -5.714 1.937 0.999 +LRU RU RU RU RU 1.00 18.881 11.156 16.914 +LRU N2 N2 N NRD6 1 18.790 13.049 17.492 +LRU C3 C3 C CR16 0 17.878 13.958 17.123 +LRU C4 C4 C CR16 0 17.892 15.264 17.549 +LRU C5 C5 C CR16 0 18.893 15.661 18.397 +LRU C6 C6 C CR16 0 19.848 14.748 18.796 +LRU C7 C7 C CR6 0 19.777 13.433 18.326 +LRU C8 C8 C CR6 0 20.755 12.355 18.690 +LRU C9 C9 C CR16 0 21.851 12.549 19.536 +LRU C10 C10 C CR16 0 22.692 11.490 19.808 +LRU C11 C11 C CR16 0 22.440 10.266 19.245 +LRU C12 C12 C CR16 0 21.348 10.138 18.423 +LRU N13 N13 N NRD6 1 20.512 11.148 18.134 +LRU N26 N26 N NRD6 1 17.751 10.468 18.440 +LRU C27 C27 C CR16 0 17.150 11.163 19.421 +LRU C28 C28 C CR16 0 16.428 10.582 20.433 +LRU C29 C29 C CR16 0 16.309 9.218 20.448 +LRU C30 C30 C CR16 0 16.911 8.472 19.457 +LRU C31 C31 C CR6 0 17.634 9.121 18.449 +LRU C32 C32 C CR6 0 18.327 8.403 17.326 +LRU C33 C33 C CR16 0 18.300 7.014 17.159 +LRU C34 C34 C CR16 0 18.966 6.445 16.094 +LRU C35 C35 C CR16 0 19.643 7.248 15.215 +LRU C36 C36 C CR16 0 19.634 8.604 15.429 +LRU N37 N37 N NRD6 1 18.996 9.192 16.455 +LRU CG CG C CR15 0 19.596 12.381 14.158 +LRU CD2 CD2 C CR15 0 20.634 12.689 13.369 +LRU ND1 ND1 N NRD5 -1 20.060 11.780 15.296 +LRU CE1 CE1 C CR15 0 21.403 11.742 15.152 +LRU NE2 NE2 N NRD5 0 21.789 12.292 13.981 +LRU H1 H1 H H 0 17.189 13.682 16.539 +LRU H2 H2 H H 0 17.229 15.871 17.264 +LRU H3 H3 H H 0 18.930 16.551 18.707 +LRU H4 H4 H H 0 20.537 15.016 19.378 +LRU H5 H5 H H 0 22.020 13.391 19.921 +LRU H6 H6 H H 0 23.434 11.609 20.378 +LRU H7 H7 H H 0 23.002 9.529 19.417 +LRU H8 H8 H H 0 21.177 9.296 18.035 +LRU H9 H9 H H 0 17.230 12.101 19.413 +LRU H10 H10 H H 0 16.024 11.111 21.102 +LRU H11 H11 H H 0 15.819 8.790 21.131 +LRU H12 H12 H H 0 16.831 7.535 19.465 +LRU H13 H13 H H 0 17.834 6.464 17.763 +LRU H14 H14 H H 0 18.954 5.510 15.972 +LRU H15 H15 H H 0 20.105 6.880 14.480 +LRU H16 H16 H H 0 20.100 9.153 14.823 +LRU H17 H17 H H 0 18.690 12.551 13.964 +LRU H18 H18 H H 0 20.578 13.111 12.529 +LRU H19 H19 H H 0 21.994 11.380 15.785 loop_ _chem_comp_tree.comp_id @@ -97,171 +76,203 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -LRU HE21 n/a NE2 START -LRU NE2 HE21 CE1 . -LRU CD2 NE2 HD21 . -LRU HD22 CD2 . . -LRU HD21 CD2 . . -LRU CE1 NE2 ND1 . -LRU HE11 CE1 . . -LRU HE12 CE1 . . -LRU ND1 CE1 RU . -LRU CG ND1 HG1 . -LRU HG2 CG . . -LRU HG1 CG . . -LRU RU ND1 N13 . -LRU N37 RU C32 . -LRU C36 N37 C35 . -LRU H361 C36 . . -LRU H362 C36 . . -LRU C35 C36 C34 . -LRU H351 C35 . . -LRU H352 C35 . . -LRU C34 C35 C33 . -LRU H341 C34 . . -LRU H342 C34 . . -LRU C33 C34 H33A . -LRU H33B C33 . . -LRU H33A C33 . . -LRU C32 N37 C31 . -LRU H332 C32 . . -LRU C31 C32 N26 . -LRU H331 C31 . . -LRU C30 C31 C29 . -LRU H301 C30 . . -LRU H302 C30 . . -LRU C29 C30 C28 . -LRU H291 C29 . . -LRU H292 C29 . . -LRU C28 C29 C27 . -LRU H281 C28 . . -LRU H282 C28 . . -LRU C27 C28 H271 . -LRU H272 C27 . . -LRU H271 C27 . . -LRU N26 C31 . . -LRU N13 RU C8 . -LRU C12 N13 C11 . -LRU H121 C12 . . -LRU H122 C12 . . -LRU C11 C12 C10 . -LRU H111 C11 . . -LRU H112 C11 . . -LRU C10 C11 C9 . -LRU H101 C10 . . -LRU H102 C10 . . -LRU C9 C10 H91 . -LRU H92 C9 . . -LRU H91 C9 . . -LRU C8 N13 C7 . -LRU H88 C8 . . -LRU C7 C8 C6 . -LRU H77 C7 . . -LRU N2 C7 . . -LRU C6 C7 C5 . -LRU H61 C6 . . -LRU C5 C6 C4 . -LRU H51 C5 . . -LRU C4 C5 C3 . -LRU H41 C4 . . -LRU H42 C4 . . -LRU C3 C4 H31 . -LRU H32 C3 . . -LRU H31 C3 . END -LRU RU N2 . ADD -LRU RU N26 . ADD -LRU N2 C3 . ADD -LRU C8 C9 . ADD -LRU N26 C27 . ADD -LRU C32 C33 . ADD -LRU CG CD2 . ADD +LRU HE21 n/a NE2 START +LRU NE2 HE21 CE1 . +LRU CD2 NE2 HD21 . +LRU HD22 CD2 . . +LRU HD21 CD2 . . +LRU CE1 NE2 ND1 . +LRU HE11 CE1 . . +LRU HE12 CE1 . . +LRU ND1 CE1 RU . +LRU CG ND1 HG1 . +LRU HG2 CG . . +LRU HG1 CG . . +LRU RU ND1 N13 . +LRU N37 RU C32 . +LRU C36 N37 C35 . +LRU H361 C36 . . +LRU H362 C36 . . +LRU C35 C36 C34 . +LRU H351 C35 . . +LRU H352 C35 . . +LRU C34 C35 C33 . +LRU H341 C34 . . +LRU H342 C34 . . +LRU C33 C34 H33A . +LRU H33B C33 . . +LRU H33A C33 . . +LRU C32 N37 C31 . +LRU H332 C32 . . +LRU C31 C32 N26 . +LRU H331 C31 . . +LRU C30 C31 C29 . +LRU H301 C30 . . +LRU H302 C30 . . +LRU C29 C30 C28 . +LRU H291 C29 . . +LRU H292 C29 . . +LRU C28 C29 C27 . +LRU H281 C28 . . +LRU H282 C28 . . +LRU C27 C28 H271 . +LRU H272 C27 . . +LRU H271 C27 . . +LRU N26 C31 . . +LRU N13 RU C8 . +LRU C12 N13 C11 . +LRU H121 C12 . . +LRU H122 C12 . . +LRU C11 C12 C10 . +LRU H111 C11 . . +LRU H112 C11 . . +LRU C10 C11 C9 . +LRU H101 C10 . . +LRU H102 C10 . . +LRU C9 C10 H91 . +LRU H92 C9 . . +LRU H91 C9 . . +LRU C8 N13 C7 . +LRU H88 C8 . . +LRU C7 C8 C6 . +LRU H77 C7 . . +LRU N2 C7 . . +LRU C6 C7 C5 . +LRU H61 C6 . . +LRU C5 C6 C4 . +LRU H51 C5 . . +LRU C4 C5 C3 . +LRU H41 C4 . . +LRU H42 C4 . . +LRU C3 C4 H31 . +LRU H32 C3 . . +LRU H31 C3 . END +LRU RU N2 . ADD +LRU RU N26 . ADD +LRU N2 C3 . ADD +LRU C8 C9 . ADD +LRU N26 C27 . ADD +LRU C32 C33 . ADD +LRU CG CD2 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LRU N2 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +LRU C3 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +LRU C4 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +LRU C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +LRU C6 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +LRU C7 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +LRU C8 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +LRU C9 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +LRU C10 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +LRU C11 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +LRU C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +LRU N13 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +LRU N26 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +LRU C27 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +LRU C28 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +LRU C29 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +LRU C30 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +LRU C31 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +LRU C32 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +LRU C33 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +LRU C34 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +LRU C35 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +LRU C36 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +LRU N37 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +LRU CG C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +LRU CD2 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +LRU ND1 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +LRU CE1 C[5a](N[5a]C[5a])2(H){2|H<1>} +LRU NE2 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +LRU H1 H(C[6a]C[6a]N[6a]) +LRU H2 H(C[6a]C[6a]2) +LRU H3 H(C[6a]C[6a]2) +LRU H4 H(C[6a]C[6a]2) +LRU H5 H(C[6a]C[6a]2) +LRU H6 H(C[6a]C[6a]2) +LRU H7 H(C[6a]C[6a]2) +LRU H8 H(C[6a]C[6a]N[6a]) +LRU H9 H(C[6a]C[6a]N[6a]) +LRU H10 H(C[6a]C[6a]2) +LRU H11 H(C[6a]C[6a]2) +LRU H12 H(C[6a]C[6a]2) +LRU H13 H(C[6a]C[6a]2) +LRU H14 H(C[6a]C[6a]2) +LRU H15 H(C[6a]C[6a]2) +LRU H16 H(C[6a]C[6a]N[6a]) +LRU H17 H(C[5a]C[5a]N[5a]) +LRU H18 H(C[5a]C[5a]N[5a]) +LRU H19 H(C[5a]N[5a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -LRU RU N2 single 2.113 0.020 2.113 0.020 -LRU N13 RU single 2.105 0.020 2.105 0.020 -LRU RU N26 single 2.118 0.020 2.118 0.020 -LRU N37 RU single 2.121 0.020 2.121 0.020 -LRU RU ND1 single 2.113 0.020 2.113 0.020 -LRU N2 C3 single 1.469 0.020 1.469 0.020 -LRU N2 C7 single 1.469 0.020 1.469 0.020 -LRU C3 C4 single 1.524 0.020 1.524 0.020 -LRU H31 C3 single 1.089 0.010 0.989 0.005 -LRU H32 C3 single 1.089 0.010 0.989 0.005 -LRU C4 C5 single 1.510 0.020 1.510 0.020 -LRU H41 C4 single 1.089 0.010 0.989 0.005 -LRU H42 C4 single 1.089 0.010 0.989 0.005 -LRU C5 C6 double 1.330 0.020 1.330 0.020 -LRU H51 C5 single 1.082 0.013 0.975 0.010 -LRU C6 C7 single 1.510 0.020 1.510 0.020 -LRU H61 C6 single 1.082 0.013 0.975 0.010 -LRU C7 C8 single 1.524 0.020 1.524 0.020 -LRU H77 C7 single 1.089 0.010 0.989 0.005 -LRU C8 C9 single 1.524 0.020 1.524 0.020 -LRU C8 N13 single 1.469 0.020 1.469 0.020 -LRU H88 C8 single 1.089 0.010 0.989 0.005 -LRU C9 C10 single 1.524 0.020 1.524 0.020 -LRU H91 C9 single 1.089 0.010 0.989 0.005 -LRU H92 C9 single 1.089 0.010 0.989 0.005 -LRU C10 C11 single 1.524 0.020 1.524 0.020 -LRU H101 C10 single 1.089 0.010 0.989 0.005 -LRU H102 C10 single 1.089 0.010 0.989 0.005 -LRU C11 C12 single 1.524 0.020 1.524 0.020 -LRU H111 C11 single 1.089 0.010 0.989 0.005 -LRU H112 C11 single 1.089 0.010 0.989 0.005 -LRU C12 N13 single 1.469 0.020 1.469 0.020 -LRU H121 C12 single 1.089 0.010 0.989 0.005 -LRU H122 C12 single 1.089 0.010 0.989 0.005 -LRU N26 C27 single 1.469 0.020 1.469 0.020 -LRU N26 C31 single 1.469 0.020 1.469 0.020 -LRU C27 C28 single 1.524 0.020 1.524 0.020 -LRU H271 C27 single 1.089 0.010 0.989 0.005 -LRU H272 C27 single 1.089 0.010 0.989 0.005 -LRU C28 C29 single 1.524 0.020 1.524 0.020 -LRU H281 C28 single 1.089 0.010 0.989 0.005 -LRU H282 C28 single 1.089 0.010 0.989 0.005 -LRU C29 C30 single 1.524 0.020 1.524 0.020 -LRU H291 C29 single 1.089 0.010 0.989 0.005 -LRU H292 C29 single 1.089 0.010 0.989 0.005 -LRU C30 C31 single 1.524 0.020 1.524 0.020 -LRU H301 C30 single 1.089 0.010 0.989 0.005 -LRU H302 C30 single 1.089 0.010 0.989 0.005 -LRU C31 C32 single 1.524 0.020 1.524 0.020 -LRU H331 C31 single 1.089 0.010 0.989 0.005 -LRU C32 C33 single 1.524 0.020 1.524 0.020 -LRU C32 N37 single 1.469 0.020 1.469 0.020 -LRU H332 C32 single 1.089 0.010 0.989 0.005 -LRU C33 C34 single 1.524 0.020 1.524 0.020 -LRU H33A C33 single 1.089 0.010 0.989 0.005 -LRU H33B C33 single 1.089 0.010 0.989 0.005 -LRU C34 C35 single 1.524 0.020 1.524 0.020 -LRU H341 C34 single 1.089 0.010 0.989 0.005 -LRU H342 C34 single 1.089 0.010 0.989 0.005 -LRU C35 C36 single 1.524 0.020 1.524 0.020 -LRU H351 C35 single 1.089 0.010 0.989 0.005 -LRU H352 C35 single 1.089 0.010 0.989 0.005 -LRU C36 N37 single 1.469 0.020 1.469 0.020 -LRU H361 C36 single 1.089 0.010 0.989 0.005 -LRU H362 C36 single 1.089 0.010 0.989 0.005 -LRU CG CD2 single 1.524 0.020 1.524 0.020 -LRU CG ND1 single 1.469 0.020 1.469 0.020 -LRU HG1 CG single 1.089 0.010 0.989 0.005 -LRU HG2 CG single 1.089 0.010 0.989 0.005 -LRU CD2 NE2 single 1.450 0.020 1.450 0.020 -LRU HD21 CD2 single 1.089 0.010 0.989 0.005 -LRU HD22 CD2 single 1.089 0.010 0.989 0.005 -LRU ND1 CE1 single 1.469 0.020 1.469 0.020 -LRU CE1 NE2 single 1.450 0.020 1.450 0.020 -LRU HE11 CE1 single 1.089 0.010 0.989 0.005 -LRU HE12 CE1 single 1.089 0.010 0.989 0.005 -LRU NE2 HE21 single 1.036 0.016 0.914 0.007 +LRU ND1 RU SINGLE n 2.07 0.06 2.07 0.06 +LRU N37 RU SINGLE n 2.07 0.06 2.07 0.06 +LRU RU N2 SINGLE n 2.07 0.06 2.07 0.06 +LRU RU N13 SINGLE n 2.07 0.06 2.07 0.06 +LRU RU N26 SINGLE n 2.07 0.06 2.07 0.06 +LRU CD2 NE2 SINGLE y 1.369 0.0200 1.369 0.0200 +LRU CG CD2 DOUBLE y 1.345 0.0182 1.345 0.0182 +LRU CE1 NE2 DOUBLE y 1.348 0.0131 1.348 0.0131 +LRU CG ND1 SINGLE y 1.369 0.0200 1.369 0.0200 +LRU ND1 CE1 SINGLE y 1.348 0.0131 1.348 0.0131 +LRU C35 C36 DOUBLE y 1.376 0.0147 1.376 0.0147 +LRU C34 C35 SINGLE y 1.373 0.0140 1.373 0.0140 +LRU C36 N37 SINGLE y 1.341 0.0174 1.341 0.0174 +LRU C33 C34 DOUBLE y 1.379 0.0146 1.379 0.0146 +LRU C32 N37 DOUBLE y 1.344 0.0153 1.344 0.0153 +LRU N2 C3 DOUBLE y 1.341 0.0174 1.341 0.0174 +LRU C3 C4 SINGLE y 1.376 0.0147 1.376 0.0147 +LRU C32 C33 SINGLE y 1.384 0.0155 1.384 0.0155 +LRU C31 C32 SINGLE n 1.483 0.0121 1.483 0.0121 +LRU N2 C7 SINGLE y 1.344 0.0153 1.344 0.0153 +LRU C4 C5 DOUBLE y 1.373 0.0140 1.373 0.0140 +LRU C12 N13 DOUBLE y 1.341 0.0174 1.341 0.0174 +LRU C8 N13 SINGLE y 1.344 0.0153 1.344 0.0153 +LRU C7 C8 SINGLE n 1.483 0.0121 1.483 0.0121 +LRU C6 C7 DOUBLE y 1.384 0.0155 1.384 0.0155 +LRU C11 C12 SINGLE y 1.376 0.0147 1.376 0.0147 +LRU C5 C6 SINGLE y 1.379 0.0146 1.379 0.0146 +LRU N26 C31 DOUBLE y 1.344 0.0153 1.344 0.0153 +LRU C30 C31 SINGLE y 1.384 0.0155 1.384 0.0155 +LRU N26 C27 SINGLE y 1.341 0.0174 1.341 0.0174 +LRU C8 C9 DOUBLE y 1.384 0.0155 1.384 0.0155 +LRU C10 C11 DOUBLE y 1.373 0.0140 1.373 0.0140 +LRU C27 C28 DOUBLE y 1.376 0.0147 1.376 0.0147 +LRU C29 C30 DOUBLE y 1.379 0.0146 1.379 0.0146 +LRU C9 C10 SINGLE y 1.379 0.0146 1.379 0.0146 +LRU C28 C29 SINGLE y 1.373 0.0140 1.373 0.0140 +LRU C3 H1 SINGLE n 1.085 0.0150 0.944 0.0200 +LRU C4 H2 SINGLE n 1.085 0.0150 0.943 0.0187 +LRU C5 H3 SINGLE n 1.085 0.0150 0.943 0.0195 +LRU C6 H4 SINGLE n 1.085 0.0150 0.944 0.0200 +LRU C9 H5 SINGLE n 1.085 0.0150 0.944 0.0200 +LRU C10 H6 SINGLE n 1.085 0.0150 0.943 0.0195 +LRU C11 H7 SINGLE n 1.085 0.0150 0.943 0.0187 +LRU C12 H8 SINGLE n 1.085 0.0150 0.944 0.0200 +LRU C27 H9 SINGLE n 1.085 0.0150 0.944 0.0200 +LRU C28 H10 SINGLE n 1.085 0.0150 0.943 0.0187 +LRU C29 H11 SINGLE n 1.085 0.0150 0.943 0.0195 +LRU C30 H12 SINGLE n 1.085 0.0150 0.944 0.0200 +LRU C33 H13 SINGLE n 1.085 0.0150 0.944 0.0200 +LRU C34 H14 SINGLE n 1.085 0.0150 0.943 0.0195 +LRU C35 H15 SINGLE n 1.085 0.0150 0.943 0.0187 +LRU C36 H16 SINGLE n 1.085 0.0150 0.944 0.0200 +LRU CG H17 SINGLE n 1.085 0.0150 0.942 0.0200 +LRU CD2 H18 SINGLE n 1.085 0.0150 0.942 0.0200 +LRU CE1 H19 SINGLE n 1.085 0.0150 0.940 0.0200 loop_ _chem_comp_angle.comp_id @@ -270,166 +281,101 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -LRU HE21 NE2 CD2 118.500 3.000 -LRU HE21 NE2 CE1 118.500 3.000 -LRU CD2 NE2 CE1 120.000 3.000 -LRU NE2 CD2 HD22 109.470 3.000 -LRU NE2 CD2 HD21 109.470 3.000 -LRU NE2 CD2 CG 112.000 3.000 -LRU HD22 CD2 HD21 107.900 3.000 -LRU HD22 CD2 CG 109.470 3.000 -LRU HD21 CD2 CG 109.470 3.000 -LRU NE2 CE1 HE11 109.470 3.000 -LRU NE2 CE1 HE12 109.470 3.000 -LRU NE2 CE1 ND1 109.500 3.000 -LRU HE11 CE1 HE12 107.900 3.000 -LRU HE11 CE1 ND1 109.470 3.000 -LRU HE12 CE1 ND1 109.470 3.000 -LRU CE1 ND1 CG 109.470 3.000 -LRU CE1 ND1 RU 109.500 3.000 -LRU CG ND1 RU 109.500 3.000 -LRU ND1 CG HG2 109.470 3.000 -LRU ND1 CG HG1 109.470 3.000 -LRU ND1 CG CD2 109.470 3.000 -LRU HG2 CG HG1 107.900 3.000 -LRU HG2 CG CD2 109.470 3.000 -LRU HG1 CG CD2 109.470 3.000 -LRU ND1 RU N37 90.000 3.000 -LRU ND1 RU N13 90.000 3.000 -LRU ND1 RU N2 90.000 3.000 -LRU ND1 RU N26 180.000 3.000 -LRU N37 RU N13 180.000 3.000 -LRU N2 RU N26 90.000 3.000 -LRU N37 RU N2 90.000 3.000 -LRU N13 RU N2 90.000 3.000 -LRU N37 RU N26 90.000 3.000 -LRU N13 RU N26 90.000 3.000 -LRU RU N37 C36 109.500 3.000 -LRU RU N37 C32 109.500 3.000 -LRU C36 N37 C32 109.470 3.000 -LRU N37 C36 H361 109.470 3.000 -LRU N37 C36 H362 109.470 3.000 -LRU N37 C36 C35 109.470 3.000 -LRU H361 C36 H362 107.900 3.000 -LRU H361 C36 C35 109.470 3.000 -LRU H362 C36 C35 109.470 3.000 -LRU C36 C35 H351 109.470 3.000 -LRU C36 C35 H352 109.470 3.000 -LRU C36 C35 C34 111.000 3.000 -LRU H351 C35 H352 107.900 3.000 -LRU H351 C35 C34 109.470 3.000 -LRU H352 C35 C34 109.470 3.000 -LRU C35 C34 H341 109.470 3.000 -LRU C35 C34 H342 109.470 3.000 -LRU C35 C34 C33 111.000 3.000 -LRU H341 C34 H342 107.900 3.000 -LRU H341 C34 C33 109.470 3.000 -LRU H342 C34 C33 109.470 3.000 -LRU C34 C33 H33B 109.470 3.000 -LRU C34 C33 H33A 109.470 3.000 -LRU C34 C33 C32 111.000 3.000 -LRU H33B C33 H33A 107.900 3.000 -LRU H33B C33 C32 109.470 3.000 -LRU H33A C33 C32 109.470 3.000 -LRU N37 C32 H332 109.500 3.000 -LRU N37 C32 C31 109.500 3.000 -LRU N37 C32 C33 109.500 3.000 -LRU H332 C32 C31 108.340 3.000 -LRU H332 C32 C33 108.340 3.000 -LRU C31 C32 C33 111.000 3.000 -LRU C32 C31 H331 108.340 3.000 -LRU C32 C31 C30 111.000 3.000 -LRU C32 C31 N26 109.500 3.000 -LRU H331 C31 C30 108.340 3.000 -LRU H331 C31 N26 109.500 3.000 -LRU C30 C31 N26 109.500 3.000 -LRU C31 C30 H301 109.470 3.000 -LRU C31 C30 H302 109.470 3.000 -LRU C31 C30 C29 111.000 3.000 -LRU H301 C30 H302 107.900 3.000 -LRU H301 C30 C29 109.470 3.000 -LRU H302 C30 C29 109.470 3.000 -LRU C30 C29 H291 109.470 3.000 -LRU C30 C29 H292 109.470 3.000 -LRU C30 C29 C28 111.000 3.000 -LRU H291 C29 H292 107.900 3.000 -LRU H291 C29 C28 109.470 3.000 -LRU H292 C29 C28 109.470 3.000 -LRU C29 C28 H281 109.470 3.000 -LRU C29 C28 H282 109.470 3.000 -LRU C29 C28 C27 111.000 3.000 -LRU H281 C28 H282 107.900 3.000 -LRU H281 C28 C27 109.470 3.000 -LRU H282 C28 C27 109.470 3.000 -LRU C28 C27 H272 109.470 3.000 -LRU C28 C27 H271 109.470 3.000 -LRU C28 C27 N26 109.470 3.000 -LRU H272 C27 H271 107.900 3.000 -LRU H272 C27 N26 109.470 3.000 -LRU H271 C27 N26 109.470 3.000 -LRU C31 N26 RU 109.500 3.000 -LRU C31 N26 C27 109.470 3.000 -LRU RU N26 C27 109.500 3.000 -LRU RU N13 C12 109.500 3.000 -LRU RU N13 C8 109.500 3.000 -LRU C12 N13 C8 109.470 3.000 -LRU N13 C12 H121 109.470 3.000 -LRU N13 C12 H122 109.470 3.000 -LRU N13 C12 C11 109.470 3.000 -LRU H121 C12 H122 107.900 3.000 -LRU H121 C12 C11 109.470 3.000 -LRU H122 C12 C11 109.470 3.000 -LRU C12 C11 H111 109.470 3.000 -LRU C12 C11 H112 109.470 3.000 -LRU C12 C11 C10 111.000 3.000 -LRU H111 C11 H112 107.900 3.000 -LRU H111 C11 C10 109.470 3.000 -LRU H112 C11 C10 109.470 3.000 -LRU C11 C10 H101 109.470 3.000 -LRU C11 C10 H102 109.470 3.000 -LRU C11 C10 C9 111.000 3.000 -LRU H101 C10 H102 107.900 3.000 -LRU H101 C10 C9 109.470 3.000 -LRU H102 C10 C9 109.470 3.000 -LRU C10 C9 H92 109.470 3.000 -LRU C10 C9 H91 109.470 3.000 -LRU C10 C9 C8 111.000 3.000 -LRU H92 C9 H91 107.900 3.000 -LRU H92 C9 C8 109.470 3.000 -LRU H91 C9 C8 109.470 3.000 -LRU N13 C8 H88 109.500 3.000 -LRU N13 C8 C7 109.500 3.000 -LRU N13 C8 C9 109.500 3.000 -LRU H88 C8 C7 108.340 3.000 -LRU H88 C8 C9 108.340 3.000 -LRU C7 C8 C9 111.000 3.000 -LRU C8 C7 H77 108.340 3.000 -LRU C8 C7 N2 109.500 3.000 -LRU C8 C7 C6 109.470 3.000 -LRU H77 C7 N2 109.500 3.000 -LRU H77 C7 C6 108.810 3.000 -LRU N2 C7 C6 109.500 3.000 -LRU C7 N2 RU 109.500 3.000 -LRU C7 N2 C3 109.470 3.000 -LRU RU N2 C3 109.500 3.000 -LRU C7 C6 H61 120.000 3.000 -LRU C7 C6 C5 120.000 3.000 -LRU H61 C6 C5 120.000 3.000 -LRU C6 C5 H51 120.000 3.000 -LRU C6 C5 C4 120.000 3.000 -LRU H51 C5 C4 120.000 3.000 -LRU C5 C4 H41 109.470 3.000 -LRU C5 C4 H42 109.470 3.000 -LRU C5 C4 C3 109.470 3.000 -LRU H41 C4 H42 107.900 3.000 -LRU H41 C4 C3 109.470 3.000 -LRU H42 C4 C3 109.470 3.000 -LRU C4 C3 H32 109.470 3.000 -LRU C4 C3 H31 109.470 3.000 -LRU C4 C3 N2 109.470 3.000 -LRU H32 C3 H31 107.900 3.000 -LRU H32 C3 N2 109.470 3.000 -LRU H31 C3 N2 109.470 3.000 +LRU RU ND1 CG 127.7945 5.0 +LRU RU ND1 CE1 127.7945 5.0 +LRU RU N37 C36 121.2895 5.0 +LRU RU N37 C32 121.2895 5.0 +LRU RU N2 C3 121.2895 5.0 +LRU RU N2 C7 121.2895 5.0 +LRU RU N13 C12 121.2895 5.0 +LRU RU N13 C8 121.2895 5.0 +LRU RU N26 C31 121.2895 5.0 +LRU RU N26 C27 121.2895 5.0 +LRU C3 N2 C7 117.421 1.50 +LRU N2 C3 C4 123.665 1.50 +LRU N2 C3 H1 117.868 1.86 +LRU C4 C3 H1 118.470 1.50 +LRU C3 C4 C5 118.494 1.50 +LRU C3 C4 H2 120.683 1.50 +LRU C5 C4 H2 120.818 1.50 +LRU C4 C5 C6 119.277 1.50 +LRU C4 C5 H3 120.455 1.50 +LRU C6 C5 H3 120.268 1.50 +LRU C7 C6 C5 119.060 1.50 +LRU C7 C6 H4 120.367 1.50 +LRU C5 C6 H4 120.573 1.50 +LRU N2 C7 C8 116.581 1.50 +LRU N2 C7 C6 122.085 1.50 +LRU C8 C7 C6 121.334 1.50 +LRU N13 C8 C7 116.581 1.50 +LRU N13 C8 C9 122.085 1.50 +LRU C7 C8 C9 121.334 1.50 +LRU C8 C9 C10 119.060 1.50 +LRU C8 C9 H5 120.367 1.50 +LRU C10 C9 H5 120.573 1.50 +LRU C11 C10 C9 119.277 1.50 +LRU C11 C10 H6 120.455 1.50 +LRU C9 C10 H6 120.268 1.50 +LRU C12 C11 C10 118.494 1.50 +LRU C12 C11 H7 120.683 1.50 +LRU C10 C11 H7 120.818 1.50 +LRU N13 C12 C11 123.665 1.50 +LRU N13 C12 H8 117.868 1.86 +LRU C11 C12 H8 118.470 1.50 +LRU C12 N13 C8 117.421 1.50 +LRU C31 N26 C27 117.421 1.50 +LRU N26 C27 C28 123.665 1.50 +LRU N26 C27 H9 117.868 1.86 +LRU C28 C27 H9 118.470 1.50 +LRU C27 C28 C29 118.494 1.50 +LRU C27 C28 H10 120.683 1.50 +LRU C29 C28 H10 120.818 1.50 +LRU C30 C29 C28 119.277 1.50 +LRU C30 C29 H11 120.268 1.50 +LRU C28 C29 H11 120.455 1.50 +LRU C31 C30 C29 119.060 1.50 +LRU C31 C30 H12 120.367 1.50 +LRU C29 C30 H12 120.573 1.50 +LRU C32 C31 N26 116.581 1.50 +LRU C32 C31 C30 121.334 1.50 +LRU N26 C31 C30 122.085 1.50 +LRU N37 C32 C33 122.085 1.50 +LRU N37 C32 C31 116.581 1.50 +LRU C33 C32 C31 121.334 1.50 +LRU C34 C33 C32 119.060 1.50 +LRU C34 C33 H13 120.573 1.50 +LRU C32 C33 H13 120.367 1.50 +LRU C35 C34 C33 119.277 1.50 +LRU C35 C34 H14 120.455 1.50 +LRU C33 C34 H14 120.268 1.50 +LRU C36 C35 C34 118.494 1.50 +LRU C36 C35 H15 120.683 1.50 +LRU C34 C35 H15 120.818 1.50 +LRU C35 C36 N37 123.665 1.50 +LRU C35 C36 H16 118.470 1.50 +LRU N37 C36 H16 117.868 1.86 +LRU C36 N37 C32 117.421 1.50 +LRU CD2 CG ND1 110.142 3.00 +LRU CD2 CG H17 125.351 1.50 +LRU ND1 CG H17 124.507 2.79 +LRU NE2 CD2 CG 110.142 3.00 +LRU NE2 CD2 H18 124.507 2.79 +LRU CG CD2 H18 125.351 1.50 +LRU CG ND1 CE1 104.411 3.00 +LRU NE2 CE1 ND1 110.895 1.58 +LRU NE2 CE1 H19 124.553 1.50 +LRU ND1 CE1 H19 124.553 1.50 +LRU CD2 NE2 CE1 104.411 3.00 +LRU ND1 RU N37 90.0 2.69 +LRU ND1 RU N2 90.0 2.69 +LRU ND1 RU N13 90.0 2.69 +LRU ND1 RU N26 180.0 3.12 +LRU N37 RU N2 180.0 3.12 +LRU N37 RU N13 90.0 2.69 +LRU N37 RU N26 90.0 2.69 +LRU N2 RU N13 90.0 2.69 +LRU N2 RU N26 90.0 2.69 +LRU N13 RU N26 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -441,83 +387,158 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -LRU var_1 HE21 NE2 CD2 CG -150.000 20.000 3 -LRU var_2 HE21 NE2 CE1 ND1 150.000 20.000 3 -LRU var_3 NE2 CE1 ND1 RU -150.000 20.000 1 -LRU var_4 CE1 ND1 CG CD2 0.000 20.000 1 -LRU var_5 ND1 CG CD2 NE2 30.000 20.000 3 -LRU var_6 CE1 ND1 RU N13 0.000 20.000 1 -LRU var_7 C7 N2 RU N13 0.000 20.000 1 -LRU var_8 C31 N26 RU N37 0.000 20.000 1 -LRU var_9 C32 N37 RU N26 0.000 20.000 1 -LRU var_10 RU N37 C36 C35 180.000 20.000 1 -LRU var_11 N37 C36 C35 C34 60.000 20.000 3 -LRU var_12 C36 C35 C34 C33 -60.000 20.000 3 -LRU var_13 C35 C34 C33 C32 60.000 20.000 3 -LRU var_14 RU N37 C32 C31 -30.000 20.000 1 -LRU var_15 N37 C32 C33 C34 -60.000 20.000 3 -LRU var_16 N37 C32 C31 N26 0.000 20.000 3 -LRU var_17 C32 C31 C30 C29 180.000 20.000 3 -LRU var_18 C31 C30 C29 C28 -60.000 20.000 3 -LRU var_19 C30 C29 C28 C27 60.000 20.000 3 -LRU var_20 C29 C28 C27 N26 -60.000 20.000 3 -LRU var_21 C32 C31 N26 RU 60.000 20.000 1 -LRU var_22 C31 N26 C27 C28 60.000 20.000 1 -LRU var_23 C8 N13 RU N2 0.000 20.000 1 -LRU var_24 RU N13 C12 C11 180.000 20.000 1 -LRU var_25 N13 C12 C11 C10 60.000 20.000 3 -LRU var_26 C12 C11 C10 C9 -60.000 20.000 3 -LRU var_27 C11 C10 C9 C8 60.000 20.000 3 -LRU var_28 RU N13 C8 C7 -30.000 20.000 1 -LRU var_29 N13 C8 C9 C10 -60.000 20.000 3 -LRU var_30 N13 C8 C7 C6 180.000 20.000 3 -LRU var_31 C8 C7 N2 RU -60.000 20.000 1 -LRU var_32 C7 N2 C3 C4 -90.000 20.000 1 -LRU var_33 C8 C7 C6 C5 -150.000 20.000 1 -LRU var_34 C7 C6 C5 C4 0.000 20.000 1 -LRU var_35 C6 C5 C4 C3 0.000 20.000 1 -LRU var_36 C5 C4 C3 N2 60.000 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -LRU chir_01 N2 RU C3 C7 positiv . . . . . -LRU chir_02 C7 N2 C6 C8 negativ . . . . . -LRU chir_03 C8 C7 C9 N13 positiv . . . . . -LRU chir_04 N13 RU C8 C12 negativ . . . . . -LRU chir_05 N26 RU C27 C31 negativ . . . . . -LRU chir_06 C31 N26 C30 C32 positiv . . . . . -LRU chir_07 C32 C31 C33 N37 positiv . . . . . -LRU chir_08 N37 RU C32 C36 negativ . . . . . -LRU chir_09 ND1 RU CG CE1 negativ . . . . . -LRU chir_10 RU ND1 N26 N13 cross4 N2 N37 . . . +LRU const_0 C4 C3 N2 C7 0.000 0.0 1 +LRU const_1 C8 C7 N2 C3 180.000 0.0 1 +LRU const_2 C11 C12 N13 C8 0.000 0.0 1 +LRU const_3 C28 C27 N26 C31 0.000 0.0 1 +LRU const_4 C32 C31 N26 C27 180.000 0.0 1 +LRU const_5 N26 C27 C28 C29 0.000 0.0 1 +LRU const_6 C27 C28 C29 C30 0.000 0.0 1 +LRU const_7 C28 C29 C30 C31 0.000 0.0 1 +LRU const_8 C29 C30 C31 C32 180.000 0.0 1 +LRU sp2_sp2_1 N26 C31 C32 N37 180.000 5.0 2 +LRU const_9 N37 C32 C33 C34 0.000 0.0 1 +LRU const_10 C33 C32 N37 C36 0.000 0.0 1 +LRU const_11 C32 C33 C34 C35 0.000 0.0 1 +LRU const_12 N2 C3 C4 C5 0.000 0.0 1 +LRU const_13 C33 C34 C35 C36 0.000 0.0 1 +LRU const_14 C34 C35 C36 N37 0.000 0.0 1 +LRU const_15 C35 C36 N37 C32 0.000 0.0 1 +LRU const_16 NE2 CD2 CG ND1 0.000 0.0 1 +LRU const_17 CD2 CG ND1 CE1 0.000 0.0 1 +LRU const_18 CG CD2 NE2 CE1 0.000 0.0 1 +LRU const_19 NE2 CE1 ND1 CG 0.000 0.0 1 +LRU const_20 ND1 CE1 NE2 CD2 0.000 0.0 1 +LRU const_21 C3 C4 C5 C6 0.000 0.0 1 +LRU const_22 C4 C5 C6 C7 0.000 0.0 1 +LRU const_23 C5 C6 C7 N2 0.000 0.0 1 +LRU sp2_sp2_2 N2 C7 C8 N13 180.000 5.0 2 +LRU const_24 C7 C8 N13 C12 180.000 0.0 1 +LRU const_25 N13 C8 C9 C10 0.000 0.0 1 +LRU const_26 C11 C10 C9 C8 0.000 0.0 1 +LRU const_27 C9 C10 C11 C12 0.000 0.0 1 +LRU const_28 C10 C11 C12 N13 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -LRU plan-1 C5 0.020 -LRU plan-1 C4 0.020 -LRU plan-1 C6 0.020 -LRU plan-1 H51 0.020 -LRU plan-1 H61 0.020 -LRU plan-2 C6 0.020 -LRU plan-2 C5 0.020 -LRU plan-2 C7 0.020 -LRU plan-2 H61 0.020 -LRU plan-2 H51 0.020 -LRU plan-3 NE2 0.020 -LRU plan-3 CD2 0.020 -LRU plan-3 CE1 0.020 -LRU plan-3 HE21 0.020 +LRU plan-6 RU 0.060 +LRU plan-6 ND1 0.060 +LRU plan-6 CG 0.060 +LRU plan-6 CE1 0.060 +LRU plan-7 RU 0.060 +LRU plan-7 N37 0.060 +LRU plan-7 C36 0.060 +LRU plan-7 C32 0.060 +LRU plan-8 RU 0.060 +LRU plan-8 N2 0.060 +LRU plan-8 C3 0.060 +LRU plan-8 C7 0.060 +LRU plan-9 RU 0.060 +LRU plan-9 N13 0.060 +LRU plan-9 C12 0.060 +LRU plan-9 C8 0.060 +LRU plan-10 RU 0.060 +LRU plan-10 N26 0.060 +LRU plan-10 C31 0.060 +LRU plan-10 C27 0.060 +LRU plan-1 C3 0.020 +LRU plan-1 C4 0.020 +LRU plan-1 C5 0.020 +LRU plan-1 C6 0.020 +LRU plan-1 C7 0.020 +LRU plan-1 C8 0.020 +LRU plan-1 H1 0.020 +LRU plan-1 H2 0.020 +LRU plan-1 H3 0.020 +LRU plan-1 H4 0.020 +LRU plan-1 N2 0.020 +LRU plan-2 C10 0.020 +LRU plan-2 C11 0.020 +LRU plan-2 C12 0.020 +LRU plan-2 C7 0.020 +LRU plan-2 C8 0.020 +LRU plan-2 C9 0.020 +LRU plan-2 H5 0.020 +LRU plan-2 H6 0.020 +LRU plan-2 H7 0.020 +LRU plan-2 H8 0.020 +LRU plan-2 N13 0.020 +LRU plan-3 C27 0.020 +LRU plan-3 C28 0.020 +LRU plan-3 C29 0.020 +LRU plan-3 C30 0.020 +LRU plan-3 C31 0.020 +LRU plan-3 C32 0.020 +LRU plan-3 H10 0.020 +LRU plan-3 H11 0.020 +LRU plan-3 H12 0.020 +LRU plan-3 H9 0.020 +LRU plan-3 N26 0.020 +LRU plan-4 C31 0.020 +LRU plan-4 C32 0.020 +LRU plan-4 C33 0.020 +LRU plan-4 C34 0.020 +LRU plan-4 C35 0.020 +LRU plan-4 C36 0.020 +LRU plan-4 H13 0.020 +LRU plan-4 H14 0.020 +LRU plan-4 H15 0.020 +LRU plan-4 H16 0.020 +LRU plan-4 N37 0.020 +LRU plan-5 CD2 0.020 +LRU plan-5 CE1 0.020 +LRU plan-5 CG 0.020 +LRU plan-5 H17 0.020 +LRU plan-5 H18 0.020 +LRU plan-5 H19 0.020 +LRU plan-5 ND1 0.020 +LRU plan-5 NE2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +LRU ring-1 N2 YES +LRU ring-1 C3 YES +LRU ring-1 C4 YES +LRU ring-1 C5 YES +LRU ring-1 C6 YES +LRU ring-1 C7 YES +LRU ring-2 C8 YES +LRU ring-2 C9 YES +LRU ring-2 C10 YES +LRU ring-2 C11 YES +LRU ring-2 C12 YES +LRU ring-2 N13 YES +LRU ring-3 N26 YES +LRU ring-3 C27 YES +LRU ring-3 C28 YES +LRU ring-3 C29 YES +LRU ring-3 C30 YES +LRU ring-3 C31 YES +LRU ring-4 C32 YES +LRU ring-4 C33 YES +LRU ring-4 C34 YES +LRU ring-4 C35 YES +LRU ring-4 C36 YES +LRU ring-4 N37 YES +LRU ring-5 CG YES +LRU ring-5 CD2 YES +LRU ring-5 ND1 YES +LRU ring-5 CE1 YES +LRU ring-5 NE2 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LRU acedrg 311 'dictionary generator' +LRU 'acedrg_database' 12 'data source' +LRU rdkit 2019.09.1 'Chemoinformatics tool' +LRU servalcat 0.4.93 'optimization tool' +LRU metalCoord 0.1.63 'metal coordination analysis' diff --git a/l/LSI.cif b/l/LSI.cif index 9d49d3114..3ed04bfc5 100644 --- a/l/LSI.cif +++ b/l/LSI.cif @@ -7,70 +7,71 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -LSI LSI 'ruthenocenyl-7-aminodesacetoxycephal' NON-POLYMER 52 31 . +LSI LSI "ruthenocenyl-7-aminodesacetoxycephalosporanic acid" NON-POLYMER 51 30 . data_comp_LSI loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LSI O28 O O 0.000 -28.473 18.270 -6.015 -LSI C24 C C 0.000 -29.147 17.303 -6.084 -LSI C18 C CT 0.000 -29.264 16.450 -4.875 -LSI C17 C CH1 0.000 -28.683 16.661 -3.646 -LSI H20 H H 0.000 -27.924 17.421 -3.410 -LSI C19 C CH1 0.000 -30.071 15.331 -4.790 -LSI H21 H H 0.000 -30.625 14.864 -5.618 -LSI C20 C CH1 0.000 -29.974 14.855 -3.513 -LSI H22 H H 0.000 -30.460 13.946 -3.129 -LSI C16 C CH1 0.000 -29.121 15.666 -2.806 -LSI H19 H H 0.000 -28.794 15.509 -1.768 -LSI RU RU RU 0.000 -30.820 16.891 -3.446 -LSI C15 C CH1 0.000 -31.685 18.865 -3.451 -LSI H18 H H 0.000 -31.230 19.773 -3.873 -LSI C14 C CH1 0.000 -31.587 18.435 -2.140 -LSI H17 H H 0.000 -31.025 18.937 -1.339 -LSI C13 C CH1 0.000 -32.391 17.328 -1.987 -LSI H16 H H 0.000 -32.561 16.784 -1.046 -LSI C12 C CH1 0.000 -33.005 17.059 -3.194 -LSI H15 H H 0.000 -33.746 16.268 -3.386 -LSI C11 C CH1 0.000 -32.566 18.009 -4.101 -LSI H14 H H 0.000 -32.910 18.111 -5.141 -LSI C25 C CH2 0.000 -29.974 16.964 -7.312 -LSI H10 H H 0.000 -30.961 16.662 -6.933 -LSI H11 H H 0.000 -29.480 16.098 -7.776 -LSI C26 C CH2 0.000 -30.144 18.083 -8.360 -LSI H8 H H 0.000 -30.682 17.680 -9.230 -LSI H9 H H 0.000 -29.150 18.433 -8.675 -LSI C27 C C 0.000 -30.921 19.233 -7.775 -LSI O29 O O 0.000 -31.950 19.046 -7.231 -LSI N30 N NH1 0.000 -30.384 20.434 -7.923 -LSI H7 H H 0.000 -29.560 20.501 -8.485 -LSI C31 C CH1 0.000 -30.867 21.601 -7.366 -LSI H1 H H 0.000 -31.918 21.546 -7.685 -LSI C34 C CH1 0.000 -31.044 22.056 -5.963 -LSI H2 H H 0.000 -32.049 21.948 -5.529 -LSI N33 N N 0.000 -30.703 23.362 -6.522 -LSI C32 C C 0.000 -30.551 22.961 -7.764 -LSI O67 O O 0.000 -30.178 23.423 -8.785 -LSI C51 C C 0.000 -30.383 24.517 -5.895 -LSI C63 C C 0.000 -30.470 25.780 -6.650 -LSI O64 O OC -0.500 -31.429 25.919 -7.441 -LSI O65 O OC -0.500 -29.585 26.653 -6.506 -LSI C50 C C 0.000 -29.976 24.436 -4.599 -LSI C52 C CH3 0.000 -29.777 25.681 -3.764 -LSI H5 H H 0.000 -29.012 26.319 -4.231 -LSI H4 H H 0.000 -30.725 26.235 -3.699 -LSI H3 H H 0.000 -29.449 25.397 -2.753 -LSI C1 C CH2 0.000 -29.741 23.091 -3.891 -LSI H13 H H 0.000 -30.559 22.990 -3.162 -LSI H12 H H 0.000 -28.785 23.197 -3.356 -LSI S49 S S2 0.000 -29.685 21.640 -4.931 +LSI RU RU RU RU 2.00 -30.931 16.790 -3.520 +LSI O67 O67 O O 0 -30.814 23.446 -8.880 +LSI C32 C32 C C 0 -30.900 22.949 -7.783 +LSI C31 C31 C CH1 0 -31.282 21.568 -7.235 +LSI C34 C34 C CH1 0 -31.097 22.215 -5.833 +LSI S49 S49 S S2 0 -29.792 21.595 -4.767 +LSI C50 C50 C CR6 0 -29.561 24.466 -4.637 +LSI C52 C52 C CH3 0 -29.018 25.621 -3.816 +LSI C51 C51 C CR6 0 -30.070 24.578 -5.918 +LSI C63 C63 C C 0 -29.997 25.821 -6.845 +LSI O65 O65 O O 0 -29.060 26.625 -6.667 +LSI O64 O64 O OC -1 -30.941 25.999 -7.640 +LSI N33 N33 N NR6 0 -30.616 23.407 -6.520 +LSI N30 N30 N NH1 0 -30.397 20.501 -7.659 +LSI C27 C27 C C 0 -30.751 19.206 -7.768 +LSI O29 O29 O O 0 -31.884 18.812 -7.483 +LSI C26 C26 C CH2 0 -29.709 18.236 -8.289 +LSI C25 C25 C CH2 0 -29.470 16.995 -7.428 +LSI C24 C24 C C 0 -28.942 17.268 -6.035 +LSI O28 O28 O O 0 -28.191 18.217 -5.861 +LSI C1 C1 C CH2 0 -29.475 23.146 -3.882 +LSI C11 C11 C CR15 0 -32.946 17.424 -4.039 +LSI C12 C12 C CR15 0 -32.954 16.896 -2.727 +LSI C13 C13 C CR15 0 -32.105 17.697 -1.929 +LSI C14 C14 C CR15 0 -31.573 18.720 -2.747 +LSI C15 C15 C CR15 -1 -32.092 18.551 -4.051 +LSI C16 C16 C CR15 0 -29.295 15.579 -2.765 +LSI C17 C17 C CR15 0 -28.774 16.580 -3.603 +LSI C18 C18 C CR5 -1 -29.285 16.398 -4.893 +LSI C19 C19 C CR15 0 -30.128 15.276 -4.856 +LSI C20 C20 C CR15 0 -30.139 14.767 -3.546 +LSI H1 H1 H H 0 -32.241 21.358 -7.426 +LSI H2 H2 H H 0 -31.950 22.356 -5.349 +LSI H3 H3 H H 0 -29.122 25.470 -2.866 +LSI H4 H4 H H 0 -29.497 26.428 -4.047 +LSI H5 H5 H H 0 -28.080 25.736 -4.021 +LSI H7 H7 H H 0 -29.573 20.715 -7.853 +LSI H8 H8 H H 0 -28.854 18.699 -8.392 +LSI H9 H9 H H 0 -29.985 17.933 -9.177 +LSI H10 H10 H H 0 -28.833 16.411 -7.893 +LSI H11 H11 H H 0 -30.315 16.504 -7.356 +LSI H12 H12 H H 0 -28.576 23.060 -3.496 +LSI H13 H13 H H 0 -30.115 23.188 -3.140 +LSI H14 H14 H H 0 -33.425 17.085 -4.775 +LSI H15 H15 H H 0 -33.439 16.144 -2.437 +LSI H16 H16 H H 0 -31.926 17.571 -1.014 +LSI H17 H17 H H 0 -30.977 19.394 -2.472 +LSI H18 H18 H H 0 -31.903 19.094 -4.795 +LSI H19 H19 H H 0 -29.115 15.472 -1.848 +LSI H20 H20 H H 0 -28.177 17.263 -3.344 +LSI H21 H21 H H 0 -30.608 14.921 -5.586 +LSI H22 H22 H H 0 -30.625 14.019 -3.245 loop_ _chem_comp_tree.comp_id @@ -82,139 +83,196 @@ LSI O28 n/a C24 START LSI C24 O28 C25 . LSI C18 C24 C19 . LSI C17 C18 H20 . -LSI H20 C17 . . +LSI H20 C17 . . LSI C19 C18 C20 . -LSI H21 C19 . . -LSI C20 C19 RU . -LSI H22 C20 . . +LSI H21 C19 . . +LSI C20 C19 RU . +LSI H22 C20 . . LSI C16 C20 H19 . -LSI H19 C16 . . -LSI RU C20 C15 . -LSI C15 RU C11 . -LSI H18 C15 . . +LSI H19 C16 . . +LSI RU C20 C15 . +LSI C15 RU C11 . +LSI H18 C15 . . LSI C14 C15 C13 . -LSI H17 C14 . . +LSI H17 C14 . . LSI C13 C14 C12 . -LSI H16 C13 . . +LSI H16 C13 . . LSI C12 C13 H15 . -LSI H15 C12 . . +LSI H15 C12 . . LSI C11 C15 H14 . -LSI H14 C11 . . +LSI H14 C11 . . LSI C25 C24 C26 . -LSI H10 C25 . . -LSI H11 C25 . . +LSI H10 C25 . . +LSI H11 C25 . . LSI C26 C25 C27 . -LSI H8 C26 . . -LSI H9 C26 . . +LSI H8 C26 . . +LSI H9 C26 . . LSI C27 C26 N30 . -LSI O29 C27 . . +LSI O29 C27 . . LSI N30 C27 C31 . -LSI H7 N30 . . +LSI H7 N30 . . LSI C31 N30 C34 . -LSI H1 C31 . . +LSI H1 C31 . . LSI C34 C31 N33 . -LSI H2 C34 . . +LSI H2 C34 . . LSI N33 C34 C51 . LSI C32 N33 O67 . -LSI O67 C32 . . +LSI O67 C32 . . LSI C51 N33 C50 . LSI C63 C51 O65 . -LSI O64 C63 . . -LSI O65 C63 . . -LSI C50 C51 C1 . -LSI C52 C50 H3 . -LSI H5 C52 . . -LSI H4 C52 . . -LSI H3 C52 . . -LSI C1 C50 S49 . -LSI H13 C1 . . -LSI H12 C1 . . -LSI S49 C1 . END -LSI C32 C31 . ADD -LSI C34 S49 . ADD -LSI RU C11 . ADD -LSI RU C12 . ADD -LSI RU C13 . ADD -LSI RU C14 . ADD -LSI RU C16 . ADD -LSI RU C17 . ADD -LSI RU C18 . ADD -LSI RU C19 . ADD -LSI C11 C12 . ADD -LSI C16 C17 . ADD +LSI O64 C63 . . +LSI O65 C63 . . +LSI C50 C51 C1 . +LSI C52 C50 H3 . +LSI H5 C52 . . +LSI H4 C52 . . +LSI H3 C52 . . +LSI C1 C50 S49 . +LSI H13 C1 . . +LSI H12 C1 . . +LSI S49 C1 . END +LSI C32 C31 . ADD +LSI C34 S49 . ADD +LSI RU C11 . ADD +LSI RU C12 . ADD +LSI RU C13 . ADD +LSI RU C14 . ADD +LSI RU C16 . ADD +LSI RU C17 . ADD +LSI RU C18 . ADD +LSI RU C19 . ADD +LSI C11 C12 . ADD +LSI C16 C17 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LSI O67 O(C[4]N[4,6]C[4]) +LSI C32 C[4](N[4,6]C[4,6]C[6])(C[4]C[4,6]HN)(O){1|H<1>,1|S<2>,2|C<3>} +LSI C31 C[4](C[4,6]N[4,6]S[6]H)(C[4]N[4,6]O)(NCH)(H){1|C<3>,1|C<4>} +LSI C34 C[4,6](N[4,6]C[4]C[6])(C[4]C[4]HN)(S[6]C[6])(H){1|O<1>,2|C<3>,2|H<1>} +LSI S49 S[6](C[4,6]N[4,6]C[4]H)(C[6]C[6]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>} +LSI C50 C[6](C[6]N[4,6]C)(C[6]S[6]HH)(CH3){1|C<3>,1|C<4>} +LSI C52 C(C[6]C[6]2)(H)3 +LSI C51 C[6](N[4,6]C[4,6]C[4])(C[6]C[6]C)(COO){1|C<4>,1|O<1>,1|S<2>,3|H<1>} +LSI C63 C(C[6]N[4,6]C[6])(O)2 +LSI O65 O(CC[6]O) +LSI O64 O(CC[6]O) +LSI N33 N[4,6](C[4,6]C[4]S[6]H)(C[4]C[4]O)(C[6]C[6]C){1|H<1>,1|N<3>,2|C<4>} +LSI N30 N(C[4]C[4,6]C[4]H)(CCO)(H) +LSI C27 C(NC[4]H)(CCHH)(O) +LSI O29 O(CCN) +LSI C26 C(CCHH)(CNO)(H)2 +LSI C25 C(CC[5a]O)(CCHH)(H)2 +LSI C24 C(C[5a]C[5a]2)(CCHH)(O) +LSI O28 O(CC[5a]C) +LSI C1 C[6](S[6]C[4,6])(C[6]C[6]C)(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>} +LSI C11 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +LSI C12 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +LSI C13 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +LSI C14 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +LSI C15 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +LSI C16 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +LSI C17 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +LSI C18 C[5a](C[5a]C[5a]H)2(CCO){2|H<1>} +LSI C19 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +LSI C20 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +LSI H1 H(C[4]C[4,6]C[4]N) +LSI H2 H(C[4,6]N[4,6]C[4]S[6]) +LSI H3 H(CC[6]HH) +LSI H4 H(CC[6]HH) +LSI H5 H(CC[6]HH) +LSI H7 H(NC[4]C) +LSI H8 H(CCCH) +LSI H9 H(CCCH) +LSI H10 H(CCCH) +LSI H11 H(CCCH) +LSI H12 H(C[6]C[6]S[6]H) +LSI H13 H(C[6]C[6]S[6]H) +LSI H14 H(C[5a]C[5a]2) +LSI H15 H(C[5a]C[5a]2) +LSI H16 H(C[5a]C[5a]2) +LSI H17 H(C[5a]C[5a]2) +LSI H18 H(C[5a]C[5a]2) +LSI H19 H(C[5a]C[5a]2) +LSI H20 H(C[5a]C[5a]2) +LSI H21 H(C[5a]C[5a]2) +LSI H22 H(C[5a]C[5a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -LSI O67 C32 double 1.181 0.020 1.181 0.020 -LSI C32 C31 single 1.452 0.020 1.452 0.020 -LSI C32 N33 single 1.314 0.020 1.314 0.020 -LSI C34 C31 single 1.486 0.020 1.486 0.020 -LSI C31 N30 single 1.380 0.020 1.380 0.020 -LSI C34 S49 single 1.756 0.020 1.756 0.020 -LSI N33 C34 single 1.461 0.020 1.461 0.020 -LSI S49 C1 single 1.786 0.020 1.786 0.020 -LSI C52 C50 single 1.512 0.020 1.512 0.020 -LSI C50 C51 double 1.361 0.020 1.361 0.020 -LSI C1 C50 single 1.538 0.020 1.538 0.020 -LSI C63 C51 single 1.474 0.020 1.474 0.020 -LSI C51 N33 single 1.353 0.020 1.353 0.020 -LSI O65 C63 deloc 1.251 0.020 1.251 0.020 -LSI O64 C63 deloc 1.251 0.020 1.251 0.020 -LSI N30 C27 single 1.324 0.020 1.324 0.020 -LSI O29 C27 double 1.179 0.020 1.179 0.020 -LSI C27 C26 single 1.506 0.020 1.506 0.020 -LSI C26 C25 single 1.543 0.020 1.543 0.020 -LSI C25 C24 single 1.519 0.020 1.519 0.020 -LSI C24 O28 double 1.181 0.020 1.181 0.020 -LSI C18 C24 single 1.484 0.020 1.484 0.020 -LSI RU C11 single 2.174 0.020 2.174 0.020 -LSI RU C12 single 2.206 0.020 2.206 0.020 -LSI RU C13 single 2.188 0.020 2.188 0.020 -LSI RU C14 single 2.163 0.020 2.163 0.020 -LSI C15 RU single 2.155 0.020 2.155 0.020 -LSI RU C16 single 2.190 0.020 2.190 0.020 -LSI RU C17 single 2.159 0.020 2.159 0.020 -LSI RU C18 single 2.158 0.020 2.158 0.020 -LSI RU C19 single 2.191 0.020 2.191 0.020 -LSI RU C20 single 2.206 0.020 2.206 0.020 -LSI C11 C12 single 1.385 0.020 1.385 0.020 -LSI C11 C15 single 1.390 0.020 1.390 0.020 -LSI C12 C13 single 1.381 0.020 1.381 0.020 -LSI C13 C14 single 1.377 0.020 1.377 0.020 -LSI C14 C15 single 1.383 0.020 1.383 0.020 -LSI C16 C17 single 1.374 0.020 1.374 0.020 -LSI C16 C20 single 1.373 0.020 1.373 0.020 -LSI C17 C18 single 1.376 0.020 1.376 0.020 -LSI C19 C18 single 1.382 0.020 1.382 0.020 -LSI C20 C19 single 1.366 0.020 1.366 0.020 -LSI H1 C31 single 1.089 0.010 0.989 0.005 -LSI H2 C34 single 1.089 0.010 0.989 0.005 -LSI H3 C52 single 1.089 0.010 0.989 0.005 -LSI H4 C52 single 1.089 0.010 0.989 0.005 -LSI H5 C52 single 1.089 0.010 0.989 0.005 -LSI H7 N30 single 1.016 0.010 0.899 0.007 -LSI H8 C26 single 1.089 0.010 0.989 0.005 -LSI H9 C26 single 1.089 0.010 0.989 0.005 -LSI H10 C25 single 1.089 0.010 0.989 0.005 -LSI H11 C25 single 1.089 0.010 0.989 0.005 -LSI H12 C1 single 1.089 0.010 0.989 0.005 -LSI H13 C1 single 1.089 0.010 0.989 0.005 -LSI H14 C11 single 1.089 0.010 0.989 0.005 -LSI H15 C12 single 1.089 0.010 0.989 0.005 -LSI H16 C13 single 1.089 0.010 0.989 0.005 -LSI H17 C14 single 1.089 0.010 0.989 0.005 -LSI H18 C15 single 1.089 0.010 0.989 0.005 -LSI H19 C16 single 1.089 0.010 0.989 0.005 -LSI H20 C17 single 1.089 0.010 0.989 0.005 -LSI H21 C19 single 1.089 0.010 0.989 0.005 -LSI H22 C20 single 1.089 0.010 0.989 0.005 +LSI RU C11 SINGLE n 2.18 0.03 2.18 0.03 +LSI RU C12 SINGLE n 2.18 0.03 2.18 0.03 +LSI RU C13 SINGLE n 2.18 0.03 2.18 0.03 +LSI RU C14 SINGLE n 2.18 0.03 2.18 0.03 +LSI RU C15 SINGLE n 2.18 0.03 2.18 0.03 +LSI RU C16 SINGLE n 2.18 0.03 2.18 0.03 +LSI RU C17 SINGLE n 2.18 0.03 2.18 0.03 +LSI RU C18 SINGLE n 2.18 0.03 2.18 0.03 +LSI RU C19 SINGLE n 2.18 0.03 2.18 0.03 +LSI RU C20 SINGLE n 2.18 0.03 2.18 0.03 +LSI O67 C32 DOUBLE n 1.207 0.0129 1.207 0.0129 +LSI C32 C31 SINGLE n 1.532 0.0188 1.532 0.0188 +LSI C32 N33 SINGLE n 1.371 0.0104 1.371 0.0104 +LSI C31 C34 SINGLE n 1.554 0.0100 1.554 0.0100 +LSI C31 N30 SINGLE n 1.442 0.0127 1.442 0.0127 +LSI C34 S49 SINGLE n 1.795 0.0100 1.795 0.0100 +LSI C34 N33 SINGLE n 1.457 0.0100 1.457 0.0100 +LSI S49 C1 SINGLE n 1.810 0.0100 1.810 0.0100 +LSI C50 C52 SINGLE n 1.510 0.0100 1.510 0.0100 +LSI C50 C51 DOUBLE n 1.345 0.0177 1.345 0.0177 +LSI C50 C1 SINGLE n 1.514 0.0100 1.514 0.0100 +LSI C51 C63 SINGLE n 1.520 0.0189 1.520 0.0189 +LSI C51 N33 SINGLE n 1.409 0.0140 1.409 0.0140 +LSI C63 O65 DOUBLE n 1.246 0.0200 1.246 0.0200 +LSI C63 O64 SINGLE n 1.246 0.0200 1.246 0.0200 +LSI N30 C27 SINGLE n 1.337 0.0100 1.337 0.0100 +LSI C27 O29 DOUBLE n 1.227 0.0138 1.227 0.0138 +LSI C27 C26 SINGLE n 1.509 0.0108 1.509 0.0108 +LSI C26 C25 SINGLE n 1.525 0.0100 1.525 0.0100 +LSI C25 C24 SINGLE n 1.508 0.0100 1.508 0.0100 +LSI C24 O28 DOUBLE n 1.220 0.0100 1.220 0.0100 +LSI C24 C18 SINGLE n 1.469 0.0100 1.469 0.0100 +LSI C11 C12 DOUBLE y 1.411 0.0182 1.411 0.0182 +LSI C11 C15 SINGLE y 1.411 0.0182 1.411 0.0182 +LSI C12 C13 SINGLE y 1.411 0.0182 1.411 0.0182 +LSI C13 C14 DOUBLE y 1.411 0.0182 1.411 0.0182 +LSI C14 C15 SINGLE y 1.411 0.0182 1.411 0.0182 +LSI C16 C17 DOUBLE y 1.404 0.0200 1.404 0.0200 +LSI C16 C20 SINGLE y 1.411 0.0182 1.411 0.0182 +LSI C17 C18 SINGLE y 1.390 0.0153 1.390 0.0153 +LSI C18 C19 SINGLE y 1.390 0.0153 1.390 0.0153 +LSI C19 C20 DOUBLE y 1.404 0.0200 1.404 0.0200 +LSI C31 H1 SINGLE n 1.092 0.0100 1.001 0.0200 +LSI C34 H2 SINGLE n 1.092 0.0100 0.990 0.0200 +LSI C52 H3 SINGLE n 1.092 0.0100 0.967 0.0130 +LSI C52 H4 SINGLE n 1.092 0.0100 0.967 0.0130 +LSI C52 H5 SINGLE n 1.092 0.0100 0.967 0.0130 +LSI N30 H7 SINGLE n 1.013 0.0120 0.871 0.0200 +LSI C26 H8 SINGLE n 1.092 0.0100 0.978 0.0151 +LSI C26 H9 SINGLE n 1.092 0.0100 0.978 0.0151 +LSI C25 H10 SINGLE n 1.092 0.0100 0.981 0.0125 +LSI C25 H11 SINGLE n 1.092 0.0100 0.981 0.0125 +LSI C1 H12 SINGLE n 1.092 0.0100 0.980 0.0200 +LSI C1 H13 SINGLE n 1.092 0.0100 0.980 0.0200 +LSI C11 H14 SINGLE n 1.085 0.0150 0.941 0.0156 +LSI C12 H15 SINGLE n 1.085 0.0150 0.941 0.0156 +LSI C13 H16 SINGLE n 1.085 0.0150 0.941 0.0156 +LSI C14 H17 SINGLE n 1.085 0.0150 0.941 0.0156 +LSI C15 H18 SINGLE n 1.085 0.0150 0.941 0.0156 +LSI C16 H19 SINGLE n 1.085 0.0150 0.941 0.0156 +LSI C17 H20 SINGLE n 1.085 0.0150 0.943 0.0157 +LSI C19 H21 SINGLE n 1.085 0.0150 0.943 0.0157 +LSI C20 H22 SINGLE n 1.085 0.0150 0.941 0.0156 loop_ _chem_comp_angle.comp_id @@ -223,172 +281,142 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -LSI O28 C24 C18 117.909 3.000 -LSI O28 C24 C25 122.742 3.000 -LSI C18 C24 C25 119.169 3.000 -LSI C24 C18 C17 127.320 3.000 -LSI C24 C18 C19 124.150 3.000 -LSI C24 C18 RU 118.604 3.000 -LSI C17 C18 C19 108.409 3.000 -LSI C17 C18 RU 71.435 3.000 -LSI C19 C18 RU 72.769 3.000 -LSI C18 C17 H20 125.666 3.000 -LSI C18 C17 RU 71.398 3.000 -LSI C18 C17 C16 107.488 3.000 -LSI RU C17 C16 72.837 3.000 -LSI H20 C17 RU 111.802 3.000 -LSI H20 C17 C16 125.703 3.000 -LSI C18 C19 H21 125.266 3.000 -LSI C18 C19 C20 107.342 3.000 -LSI C18 C19 RU 70.179 3.000 -LSI H21 C19 C20 125.763 3.000 -LSI H21 C19 RU 111.378 3.000 -LSI C20 C19 RU 72.483 3.000 -LSI C19 C20 H22 124.765 3.000 -LSI C19 C20 C16 108.639 3.000 -LSI C19 C20 RU 71.312 3.000 -LSI H22 C20 C16 124.577 3.000 -LSI H22 C20 RU 110.688 3.000 -LSI C16 C20 RU 71.182 3.000 -LSI C20 C16 H19 125.071 3.000 -LSI C20 C16 RU 72.420 3.000 -LSI C20 C16 C17 108.121 3.000 -LSI RU C16 C17 70.340 3.000 -LSI H19 C16 RU 111.101 3.000 -LSI H19 C16 C17 125.047 3.000 -LSI C20 RU C15 177.828 3.000 -LSI C20 RU C11 140.665 3.000 -LSI C20 RU C12 116.979 3.000 -LSI C20 RU C13 118.683 3.000 -LSI C20 RU C14 144.418 3.000 -LSI C20 RU C16 36.398 3.000 -LSI C20 RU C17 61.259 3.000 -LSI C20 RU C18 60.971 3.000 -LSI C20 RU C19 36.205 3.000 -LSI C11 RU C12 36.854 3.000 -LSI C11 RU C13 61.420 3.000 -LSI C12 RU C13 36.624 3.000 -LSI C11 RU C14 61.970 3.000 -LSI C12 RU C14 61.665 3.000 -LSI C13 RU C14 36.887 3.000 -LSI C11 RU C16 176.934 3.000 -LSI C12 RU C16 141.042 3.000 -LSI C13 RU C16 118.283 3.000 -LSI C14 RU C16 119.863 3.000 -LSI C11 RU C17 145.271 3.000 -LSI C12 RU C17 177.863 3.000 -LSI C13 RU C17 142.547 3.000 -LSI C14 RU C17 118.887 3.000 -LSI C16 RU C17 36.823 3.000 -LSI C11 RU C18 118.984 3.000 -LSI C12 RU C18 143.645 3.000 -LSI C13 RU C18 179.587 3.000 -LSI C14 RU C18 143.262 3.000 -LSI C16 RU C18 61.308 3.000 -LSI C17 RU C18 37.167 3.000 -LSI C11 RU C19 117.117 3.000 -LSI C12 RU C19 117.574 3.000 -LSI C13 RU C19 142.810 3.000 -LSI C14 RU C19 179.079 3.000 -LSI C16 RU C19 61.043 3.000 -LSI C17 RU C19 61.894 3.000 -LSI C18 RU C19 37.052 3.000 -LSI C15 RU C11 37.443 3.000 -LSI C15 RU C12 62.157 3.000 -LSI C15 RU C13 61.995 3.000 -LSI C15 RU C14 37.365 3.000 -LSI C15 RU C16 145.519 3.000 -LSI C15 RU C17 119.651 3.000 -LSI C15 RU C18 118.359 3.000 -LSI C15 RU C19 141.988 3.000 -LSI RU C15 H18 112.074 3.000 -LSI RU C15 C14 71.617 3.000 -LSI RU C15 C11 72.023 3.000 -LSI H18 C15 C14 125.865 3.000 -LSI H18 C15 C11 125.679 3.000 -LSI C14 C15 C11 107.262 3.000 -LSI C15 C14 H17 125.017 3.000 -LSI C15 C14 C13 108.296 3.000 -LSI C15 C14 RU 71.018 3.000 -LSI H17 C14 C13 125.257 3.000 -LSI H17 C14 RU 111.566 3.000 -LSI C13 C14 RU 72.553 3.000 -LSI C14 C13 H16 124.888 3.000 -LSI C14 C13 C12 108.616 3.000 -LSI C14 C13 RU 70.560 3.000 -LSI H16 C13 C12 124.737 3.000 -LSI H16 C13 RU 111.097 3.000 -LSI C12 C13 RU 72.390 3.000 -LSI C13 C12 H15 125.380 3.000 -LSI C13 C12 RU 70.986 3.000 -LSI C13 C12 C11 107.333 3.000 -LSI RU C12 C11 70.332 3.000 -LSI H15 C12 RU 111.233 3.000 -LSI H15 C12 C11 125.222 3.000 -LSI C15 C11 H14 124.905 3.000 -LSI C15 C11 RU 70.534 3.000 -LSI C15 C11 C12 108.491 3.000 -LSI RU C11 C12 72.814 3.000 -LSI H14 C11 RU 111.440 3.000 -LSI H14 C11 C12 125.065 3.000 -LSI C24 C25 H10 107.690 3.000 -LSI C24 C25 H11 107.651 3.000 -LSI C24 C25 C26 116.577 3.000 -LSI H10 C25 H11 109.469 3.000 -LSI H10 C25 C26 107.646 3.000 -LSI H11 C25 C26 107.681 3.000 -LSI C25 C26 H8 109.252 3.000 -LSI C25 C26 H9 109.264 3.000 -LSI C25 C26 C27 110.296 3.000 -LSI H8 C26 H9 109.443 3.000 -LSI H8 C26 C27 109.277 3.000 -LSI H9 C26 C27 109.294 3.000 -LSI C26 C27 O29 120.559 3.000 -LSI C26 C27 N30 116.103 3.000 -LSI O29 C27 N30 123.336 3.000 -LSI C27 N30 H7 117.258 3.000 -LSI C27 N30 C31 125.444 3.000 -LSI H7 N30 C31 117.298 3.000 -LSI N30 C31 H1 100.473 3.000 -LSI N30 C31 C34 132.979 3.000 -LSI N30 C31 C32 127.241 3.000 -LSI H1 C31 C34 99.709 3.000 -LSI H1 C31 C32 99.961 3.000 -LSI C34 C31 C32 89.881 3.000 -LSI C31 C34 H2 118.572 3.000 -LSI C31 C34 N33 83.375 3.000 -LSI C31 C34 S49 112.966 3.000 -LSI H2 C34 N33 119.117 3.000 -LSI H2 C34 S49 113.892 3.000 -LSI N33 C34 S49 104.830 3.000 -LSI C34 N33 C32 96.653 3.000 -LSI C34 N33 C51 129.881 3.000 -LSI C32 N33 C51 132.175 3.000 -LSI N33 C32 O67 137.245 3.000 -LSI N33 C32 C31 90.090 3.000 -LSI O67 C32 C31 132.231 3.000 -LSI N33 C51 C63 118.703 3.000 -LSI N33 C51 C50 117.477 3.000 -LSI C63 C51 C50 123.811 3.000 -LSI C51 C63 O64 117.660 3.000 -LSI C51 C63 O65 119.813 3.000 -LSI O64 C63 O65 122.508 3.000 -LSI C51 C50 C52 121.079 3.000 -LSI C51 C50 C1 122.422 3.000 -LSI C52 C50 C1 116.467 3.000 -LSI C50 C52 H5 109.468 3.000 -LSI C50 C52 H4 109.472 3.000 -LSI C50 C52 H3 109.519 3.000 -LSI H5 C52 H4 109.484 3.000 -LSI H5 C52 H3 109.426 3.000 -LSI H4 C52 H3 109.458 3.000 -LSI C50 C1 H13 107.693 3.000 -LSI C50 C1 H12 107.646 3.000 -LSI C50 C1 S49 116.563 3.000 -LSI H13 C1 H12 109.459 3.000 -LSI H13 C1 S49 107.669 3.000 -LSI H12 C1 S49 107.684 3.000 -LSI C1 S49 C34 97.207 3.000 +LSI O67 C32 C31 135.834 1.50 +LSI O67 C32 N33 132.439 1.50 +LSI C31 C32 N33 91.727 1.50 +LSI C32 C31 C34 85.320 1.50 +LSI C32 C31 N30 114.447 3.00 +LSI C32 C31 H1 112.088 2.56 +LSI C34 C31 N30 119.003 2.77 +LSI C34 C31 H1 112.092 2.61 +LSI N30 C31 H1 111.425 2.23 +LSI C31 C34 S49 117.036 2.16 +LSI C31 C34 N33 87.364 1.50 +LSI C31 C34 H2 113.619 2.57 +LSI S49 C34 N33 109.722 1.50 +LSI S49 C34 H2 112.705 1.54 +LSI N33 C34 H2 113.500 1.50 +LSI C34 S49 C1 94.252 3.00 +LSI C52 C50 C51 123.680 1.50 +LSI C52 C50 C1 112.203 1.50 +LSI C51 C50 C1 124.116 1.50 +LSI C50 C52 H3 108.760 3.00 +LSI C50 C52 H4 108.760 3.00 +LSI C50 C52 H5 108.760 3.00 +LSI H3 C52 H4 109.274 3.00 +LSI H3 C52 H5 109.274 3.00 +LSI H4 C52 H5 109.274 3.00 +LSI C50 C51 C63 125.814 1.50 +LSI C50 C51 N33 119.284 1.50 +LSI C63 C51 N33 114.902 1.50 +LSI C51 C63 O65 116.992 1.50 +LSI C51 C63 O64 116.983 1.50 +LSI O65 C63 O64 126.008 1.50 +LSI C32 N33 C34 96.464 1.50 +LSI C32 N33 C51 136.041 1.50 +LSI C34 N33 C51 127.495 1.50 +LSI C31 N30 C27 121.568 3.00 +LSI C31 N30 H7 119.277 1.50 +LSI C27 N30 H7 119.155 3.00 +LSI N30 C27 O29 121.933 1.50 +LSI N30 C27 C26 115.858 2.70 +LSI O29 C27 C26 122.209 1.50 +LSI C27 C26 C25 113.170 3.00 +LSI C27 C26 H8 108.903 1.50 +LSI C27 C26 H9 108.903 1.50 +LSI C25 C26 H8 108.258 1.50 +LSI C25 C26 H9 108.258 1.50 +LSI H8 C26 H9 107.827 1.56 +LSI C26 C25 C24 113.239 1.50 +LSI C26 C25 H10 108.912 1.50 +LSI C26 C25 H11 108.912 1.50 +LSI C24 C25 H10 108.902 1.50 +LSI C24 C25 H11 108.902 1.50 +LSI H10 C25 H11 107.610 1.50 +LSI C25 C24 O28 120.316 3.00 +LSI C25 C24 C18 119.198 3.00 +LSI O28 C24 C18 120.486 1.50 +LSI S49 C1 C50 117.798 1.89 +LSI S49 C1 H12 108.135 3.00 +LSI S49 C1 H13 108.135 3.00 +LSI C50 C1 H12 107.341 2.85 +LSI C50 C1 H13 107.341 2.85 +LSI H12 C1 H13 107.840 2.59 +LSI C12 C11 C15 108.000 1.50 +LSI C12 C11 H14 126.000 2.30 +LSI C15 C11 H14 126.000 2.30 +LSI C11 C12 C13 108.000 1.50 +LSI C11 C12 H15 126.000 2.30 +LSI C13 C12 H15 126.000 2.30 +LSI C12 C13 C14 108.000 1.50 +LSI C12 C13 H16 126.000 2.30 +LSI C14 C13 H16 126.000 2.30 +LSI C13 C14 C15 108.000 1.50 +LSI C13 C14 H17 126.000 2.30 +LSI C15 C14 H17 126.000 2.30 +LSI C11 C15 C14 108.000 1.50 +LSI C11 C15 H18 126.000 2.30 +LSI C14 C15 H18 126.000 2.30 +LSI C17 C16 C20 108.006 1.50 +LSI C17 C16 H19 125.997 2.30 +LSI C20 C16 H19 125.997 2.30 +LSI C16 C17 C18 108.153 1.50 +LSI C16 C17 H20 126.343 2.30 +LSI C18 C17 H20 125.505 3.00 +LSI C24 C18 C17 126.159 3.00 +LSI C24 C18 C19 126.159 3.00 +LSI C17 C18 C19 107.682 2.33 +LSI C18 C19 C20 108.153 1.50 +LSI C18 C19 H21 125.505 3.00 +LSI C20 C19 H21 126.343 2.30 +LSI C16 C20 C19 108.006 1.50 +LSI C16 C20 H22 125.997 2.30 +LSI C19 C20 H22 125.997 2.30 +LSI C11 RU C12 38.46 3.6 +LSI C11 RU C13 64.37 3.07 +LSI C11 RU C14 64.37 3.07 +LSI C11 RU C15 38.46 3.6 +LSI C11 RU C16 159.59 6.97 +LSI C11 RU C17 159.59 6.97 +LSI C11 RU C18 126.2 5.73 +LSI C11 RU C19 112.14 3.9 +LSI C11 RU C20 126.2 5.73 +LSI C12 RU C13 38.46 3.6 +LSI C12 RU C14 64.37 3.07 +LSI C12 RU C15 64.37 3.07 +LSI C12 RU C16 126.2 5.73 +LSI C12 RU C17 159.59 6.97 +LSI C12 RU C18 159.59 6.97 +LSI C12 RU C19 126.2 5.73 +LSI C12 RU C20 112.14 3.9 +LSI C13 RU C14 38.46 3.6 +LSI C13 RU C15 64.37 3.07 +LSI C13 RU C16 112.14 3.9 +LSI C13 RU C17 126.2 5.73 +LSI C13 RU C18 159.59 6.97 +LSI C13 RU C19 159.59 6.97 +LSI C13 RU C20 126.2 5.73 +LSI C14 RU C15 38.46 3.6 +LSI C14 RU C16 126.2 5.73 +LSI C14 RU C17 112.14 3.9 +LSI C14 RU C18 126.2 5.73 +LSI C14 RU C19 159.59 6.97 +LSI C14 RU C20 159.59 6.97 +LSI C15 RU C16 159.59 6.97 +LSI C15 RU C17 126.2 5.73 +LSI C15 RU C18 112.14 3.9 +LSI C15 RU C19 126.2 5.73 +LSI C15 RU C20 159.59 6.97 +LSI C16 RU C17 38.46 3.6 +LSI C16 RU C18 64.37 3.07 +LSI C16 RU C19 64.37 3.07 +LSI C16 RU C20 38.46 3.6 +LSI C17 RU C18 38.46 3.6 +LSI C17 RU C19 64.37 3.07 +LSI C17 RU C20 64.37 3.07 +LSI C18 RU C19 38.46 3.6 +LSI C18 RU C20 64.37 3.07 +LSI C19 RU C20 38.46 3.6 loop_ _chem_comp_tor.comp_id @@ -400,41 +428,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -LSI var_1 O28 C24 C18 C19 176.461 20.000 3 -LSI var_2 C24 C18 C17 RU 112.272 20.000 3 -LSI var_3 C24 C18 C19 C20 -176.687 20.000 3 -LSI var_4 C18 C19 C20 RU 61.897 20.000 3 -LSI var_5 C19 C20 C16 RU 61.824 20.000 3 -LSI var_6 C20 C16 C17 C18 -0.452 20.000 3 -LSI var_7 C19 C20 RU C15 34.527 20.000 3 -LSI var_8 C20 RU C11 C15 -178.281 20.000 3 -LSI var_9 C20 RU C12 C13 102.588 20.000 3 -LSI var_10 C20 RU C13 C14 144.631 20.000 3 -LSI var_11 C20 RU C14 C15 -177.912 20.000 3 -LSI var_12 C20 RU C17 C18 78.891 20.000 3 -LSI var_13 C20 RU C18 C24 157.224 20.000 3 -LSI var_14 C20 RU C19 C18 -116.488 20.000 3 -LSI var_15 C20 RU C15 C11 65.032 20.000 3 -LSI var_16 RU C15 C14 C13 -63.405 20.000 3 -LSI var_17 C15 C14 C13 C12 -0.361 20.000 3 -LSI var_18 C14 C13 C12 RU 61.616 20.000 3 -LSI var_19 C15 C11 C12 C13 -0.179 20.000 3 -LSI var_20 O28 C24 C25 C26 -12.815 20.000 3 -LSI var_21 C24 C25 C26 C27 -64.679 20.000 3 -LSI var_22 C25 C26 C27 N30 129.588 20.000 3 -LSI var_23 C26 C27 N30 C31 -174.020 20.000 2 -LSI var_24 C27 N30 C31 C34 62.912 20.000 3 -LSI var_25 N30 C31 C34 N33 145.423 20.000 3 -LSI var_26 C31 C34 S49 C1 145.582 20.000 3 -LSI var_27 C31 C34 N33 C51 -167.832 20.000 3 -LSI var_28 C34 N33 C32 O67 -172.863 20.000 2 -LSI var_29 N33 C32 C31 N30 -148.523 20.000 3 -LSI var_30 C34 N33 C51 C50 19.021 20.000 2 -LSI var_31 N33 C51 C63 O65 -139.352 20.000 3 -LSI var_32 N33 C51 C50 C1 6.149 20.000 3 -LSI var_33 C51 C50 C52 H3 180.000 20.000 3 -LSI var_34 C51 C50 C1 S49 12.692 20.000 3 -LSI var_35 C50 C1 S49 C34 -42.722 20.000 3 +LSI sp2_sp2_1 O29 C27 N30 C31 0.000 5.0 2 +LSI sp2_sp3_1 N30 C27 C26 C25 120.000 20.0 6 +LSI sp3_sp3_1 C24 C25 C26 C27 180.000 10.0 3 +LSI sp2_sp3_2 O28 C24 C25 C26 120.000 20.0 6 +LSI sp2_sp2_2 C17 C18 C24 C25 180.000 5.0 2 +LSI sp2_sp2_3 O67 C32 N33 C34 180.000 5.0 1 +LSI sp2_sp3_3 O67 C32 C31 N30 -60.000 20.0 6 +LSI const_0 C15 C11 C12 C13 0.000 0.0 1 +LSI const_1 C12 C11 C15 C14 0.000 0.0 1 +LSI const_2 C11 C12 C13 C14 0.000 0.0 1 +LSI const_3 C12 C13 C14 C15 0.000 0.0 1 +LSI const_4 C13 C14 C15 C11 0.000 0.0 1 +LSI const_5 C20 C16 C17 C18 0.000 0.0 1 +LSI const_6 C17 C16 C20 C19 0.000 0.0 1 +LSI const_7 C16 C17 C18 C24 180.000 0.0 1 +LSI const_8 C24 C18 C19 C20 180.000 0.0 1 +LSI const_9 C18 C19 C20 C16 0.000 0.0 1 +LSI sp2_sp3_4 C27 N30 C31 C32 0.000 20.0 6 +LSI sp3_sp3_2 N30 C31 C34 S49 -60.000 10.0 3 +LSI sp2_sp3_5 C32 N33 C34 C31 0.000 20.0 6 +LSI sp3_sp3_3 C31 C34 S49 C1 -60.000 10.0 3 +LSI sp3_sp3_4 C50 C1 S49 C34 -60.000 10.0 3 +LSI sp2_sp3_6 C52 C50 C1 S49 180.000 20.0 6 +LSI sp2_sp3_7 C51 C50 C52 H3 150.000 20.0 6 +LSI sp2_sp2_4 C52 C50 C51 C63 0.000 5.0 1 +LSI sp2_sp2_5 C63 C51 N33 C32 0.000 5.0 1 +LSI sp2_sp2_6 C50 C51 C63 O65 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -444,44 +464,100 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -LSI chir_01 C31 C32 C34 N30 positiv -LSI chir_02 C34 C31 S49 N33 negativ +LSI chir_1 C31 N30 C34 C32 negative +LSI chir_2 C34 S49 N33 C31 negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -LSI plan-1 C32 0.020 -LSI plan-1 O67 0.020 -LSI plan-1 C31 0.020 -LSI plan-1 N33 0.020 -LSI plan-2 C50 0.020 -LSI plan-2 C52 0.020 -LSI plan-2 C51 0.020 -LSI plan-2 C1 0.020 -LSI plan-3 C51 0.020 -LSI plan-3 C50 0.020 -LSI plan-3 C63 0.020 -LSI plan-3 N33 0.020 -LSI plan-4 C63 0.020 -LSI plan-4 C51 0.020 -LSI plan-4 O65 0.020 -LSI plan-4 O64 0.020 -LSI plan-5 N33 0.020 -LSI plan-5 C32 0.020 -LSI plan-5 C34 0.020 -LSI plan-5 C51 0.020 -LSI plan-6 N30 0.020 -LSI plan-6 C31 0.020 -LSI plan-6 C27 0.020 -LSI plan-6 H7 0.020 -LSI plan-7 C27 0.020 -LSI plan-7 N30 0.020 -LSI plan-7 O29 0.020 -LSI plan-7 C26 0.020 -LSI plan-7 H7 0.020 -LSI plan-8 C24 0.020 -LSI plan-8 C25 0.020 -LSI plan-8 O28 0.020 -LSI plan-8 C18 0.020 +LSI plan-1 C11 0.020 +LSI plan-1 C12 0.020 +LSI plan-1 C13 0.020 +LSI plan-1 C14 0.020 +LSI plan-1 C15 0.020 +LSI plan-1 H14 0.020 +LSI plan-1 H15 0.020 +LSI plan-1 H16 0.020 +LSI plan-1 H17 0.020 +LSI plan-1 H18 0.020 +LSI plan-2 C16 0.020 +LSI plan-2 C17 0.020 +LSI plan-2 C18 0.020 +LSI plan-2 C19 0.020 +LSI plan-2 C20 0.020 +LSI plan-2 C24 0.020 +LSI plan-2 H19 0.020 +LSI plan-2 H20 0.020 +LSI plan-2 H21 0.020 +LSI plan-2 H22 0.020 +LSI plan-3 C31 0.020 +LSI plan-3 C32 0.020 +LSI plan-3 N33 0.020 +LSI plan-3 O67 0.020 +LSI plan-4 C1 0.020 +LSI plan-4 C50 0.020 +LSI plan-4 C51 0.020 +LSI plan-4 C52 0.020 +LSI plan-5 C50 0.020 +LSI plan-5 C51 0.020 +LSI plan-5 C63 0.020 +LSI plan-5 N33 0.020 +LSI plan-6 C51 0.020 +LSI plan-6 C63 0.020 +LSI plan-6 O64 0.020 +LSI plan-6 O65 0.020 +LSI plan-7 C32 0.020 +LSI plan-7 C34 0.020 +LSI plan-7 C51 0.020 +LSI plan-7 N33 0.020 +LSI plan-8 C27 0.020 +LSI plan-8 C31 0.020 +LSI plan-8 H7 0.020 +LSI plan-8 N30 0.020 +LSI plan-9 C26 0.020 +LSI plan-9 C27 0.020 +LSI plan-9 N30 0.020 +LSI plan-9 O29 0.020 +LSI plan-10 C18 0.020 +LSI plan-10 C24 0.020 +LSI plan-10 C25 0.020 +LSI plan-10 O28 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +LSI ring-1 C34 NO +LSI ring-1 S49 NO +LSI ring-1 C50 NO +LSI ring-1 C51 NO +LSI ring-1 N33 NO +LSI ring-1 C1 NO +LSI ring-2 C32 NO +LSI ring-2 C31 NO +LSI ring-2 C34 NO +LSI ring-2 N33 NO +LSI ring-3 C11 YES +LSI ring-3 C12 YES +LSI ring-3 C13 YES +LSI ring-3 C14 YES +LSI ring-3 C15 YES +LSI ring-4 C16 YES +LSI ring-4 C17 YES +LSI ring-4 C18 YES +LSI ring-4 C19 YES +LSI ring-4 C20 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LSI acedrg 311 'dictionary generator' +LSI 'acedrg_database' 12 'data source' +LSI rdkit 2019.09.1 'Chemoinformatics tool' +LSI servalcat 0.4.93 'optimization tool' +LSI metalCoord 0.1.63 'metal coordination analysis' diff --git a/l/LVQ.cif b/l/LVQ.cif new file mode 100644 index 000000000..554950901 --- /dev/null +++ b/l/LVQ.cif @@ -0,0 +1,768 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +LVQ LVQ "octa-anionic calixarene" NON-POLYMER 103 68 . + +data_comp_LVQ +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +LVQ NA NA NA NA 1.00 -9.523 -9.681 3.392 +LVQ O26 O26 O O 0 -9.054 -2.031 2.225 +LVQ S3 S3 S S3 0 -10.376 -2.472 1.861 +LVQ O25 O25 O O 0 -10.614 -2.471 0.441 +LVQ O24 O24 O OH1 0 -11.402 -1.656 2.563 +LVQ C26 C26 C CR6 0 -10.552 -4.145 2.450 +LVQ C27 C27 C CR16 0 -10.029 -4.486 3.672 +LVQ C22 C22 C CR6 0 -10.124 -5.786 4.155 +LVQ C21 C21 C CH2 0 -9.475 -6.115 5.499 +LVQ C23 C23 C CR6 0 -10.857 -6.724 3.414 +LVQ O21 O21 O O 0 -10.941 -8.009 3.955 +LVQ C28 C28 C CH2 0 -12.211 -8.536 4.344 +LVQ C29 C29 C C 0 -12.351 -8.612 5.855 +LVQ O22 O22 O O 0 -13.079 -7.755 6.405 +LVQ O23 O23 O OC -1 -11.738 -9.527 6.445 +LVQ O32 O32 O O 0 -9.648 -11.292 5.123 +LVQ C39 C39 C C 0 -8.915 -10.942 6.000 +LVQ O33 O33 O O 0 -8.459 -11.686 7.013 +LVQ AS AS AS AS 1 -8.739 -13.368 7.183 +LVQ C2 C2 C CH3 0 -10.596 -13.775 7.088 +LVQ C1 C1 C CH3 0 -7.755 -14.375 5.905 +LVQ O1 O1 O OH1 0 -8.232 -13.792 8.766 +LVQ C38 C38 C CH2 0 -8.309 -9.566 6.100 +LVQ O12 O12 O OC -1 -11.072 -11.596 3.613 +LVQ C19 C19 C C 0 -11.667 -11.604 2.515 +LVQ O13 O13 O O 0 -12.842 -11.989 2.320 +LVQ C18 C18 C CH2 0 -10.859 -11.095 1.335 +LVQ O01 O01 O O 0 -7.847 -10.610 2.332 +LVQ C08 C08 C CH2 0 -7.570 -11.875 2.937 +LVQ C09 C09 C C 0 -6.568 -12.709 2.156 +LVQ O02 O02 O O 0 -7.026 -13.497 1.299 +LVQ O03 O03 O OC -1 -5.357 -12.552 2.426 +LVQ C03 C03 C CR6 0 -6.903 -9.775 1.731 +LVQ C04 C04 C CR6 0 -5.775 -9.276 2.421 +LVQ C31 C31 C CH2 0 -5.624 -9.219 3.947 +LVQ O31 O31 O O 0 -8.469 -8.719 4.956 +LVQ C33 C33 C CR6 0 -7.577 -7.670 4.717 +LVQ C32 C32 C CR6 0 -6.209 -7.892 4.441 +LVQ C37 C37 C CR16 0 -5.381 -6.773 4.357 +LVQ C34 C34 C CR6 0 -8.019 -6.403 5.135 +LVQ C35 C35 C CR16 0 -7.136 -5.330 5.057 +LVQ C36 C36 C CR6 0 -5.835 -5.513 4.658 +LVQ S4 S4 S S3 0 -4.713 -4.131 4.578 +LVQ O35 O35 O O 0 -3.833 -4.358 3.461 +LVQ O34 O34 O O 0 -5.498 -2.929 4.459 +LVQ O36 O36 O OH1 0 -3.943 -4.127 5.850 +LVQ C25 C25 C CR16 0 -11.234 -5.080 1.708 +LVQ C24 C24 C CR6 0 -11.394 -6.394 2.148 +LVQ C11 C11 C CH2 0 -12.075 -7.376 1.187 +LVQ C12 C12 C CR6 0 -10.973 -7.766 0.199 +LVQ C13 C13 C CR6 0 -10.189 -8.925 0.339 +LVQ O11 O11 O O 0 -10.457 -9.728 1.455 +LVQ C17 C17 C CR16 0 -10.766 -6.954 -0.913 +LVQ C16 C16 C CR6 0 -9.757 -7.213 -1.806 +LVQ S2 S2 S S3 0 -9.502 -6.134 -3.199 +LVQ O14 O14 O O 0 -8.095 -6.143 -3.504 +LVQ O15 O15 O O 0 -10.351 -6.614 -4.259 +LVQ O16 O16 O OH1 0 -9.910 -4.762 -2.789 +LVQ C15 C15 C CR16 0 -8.968 -8.325 -1.646 +LVQ C14 C14 C CR6 0 -9.145 -9.202 -0.579 +LVQ C01 C01 C CH2 0 -8.121 -10.334 -0.471 +LVQ C02 C02 C CR6 0 -6.955 -9.748 0.326 +LVQ C07 C07 C CR16 0 -5.976 -9.038 -0.361 +LVQ C06 C06 C CR6 0 -4.940 -8.436 0.309 +LVQ C05 C05 C CR16 0 -4.844 -8.553 1.675 +LVQ S1 S1 S S3 0 -3.687 -7.539 -0.582 +LVQ O06 O06 O O 0 -3.406 -6.343 0.170 +LVQ O05 O05 O O 0 -2.563 -8.427 -0.729 +LVQ O04 O04 O OH1 0 -4.234 -7.171 -1.919 +LVQ H35 H35 H H 0 -11.300 -1.734 3.387 +LVQ H1 H1 H H 0 -9.567 -3.839 4.174 +LVQ H2 H2 H H 0 -9.899 -6.893 5.922 +LVQ H3 H3 H H 0 -9.535 -5.347 6.111 +LVQ H4 H4 H H 0 -12.330 -9.423 3.969 +LVQ H5 H5 H H 0 -12.927 -7.970 3.994 +LVQ H8 H8 H H 0 -10.945 -13.492 6.224 +LVQ H9 H9 H H 0 -11.066 -13.306 7.799 +LVQ H10 H10 H H 0 -10.722 -14.735 7.191 +LVQ H11 H11 H H 0 -7.913 -15.324 6.052 +LVQ H12 H12 H H 0 -6.806 -14.183 6.005 +LVQ H13 H13 H H 0 -8.045 -14.131 5.010 +LVQ H14 H14 H H 0 -8.346 -14.618 8.914 +LVQ H15 H15 H H 0 -7.359 -9.664 6.301 +LVQ H16 H16 H H 0 -8.713 -9.116 6.867 +LVQ H17 H17 H H 0 -11.390 -11.202 0.522 +LVQ H18 H18 H H 0 -10.074 -11.663 1.249 +LVQ H19 H19 H H 0 -8.404 -12.378 3.006 +LVQ H20 H20 H H 0 -7.234 -11.744 3.842 +LVQ H22 H22 H H 0 -4.671 -9.275 4.189 +LVQ H23 H23 H H 0 -6.083 -9.967 4.366 +LVQ H24 H24 H H 0 -4.489 -6.884 4.083 +LVQ H25 H25 H H 0 -7.443 -4.467 5.265 +LVQ H37 H37 H H 0 -3.564 -4.863 5.946 +LVQ H26 H26 H H 0 -11.588 -4.832 0.874 +LVQ H27 H27 H H 0 -12.820 -6.938 0.718 +LVQ H28 H28 H H 0 -12.416 -8.163 1.657 +LVQ H29 H29 H H 0 -11.301 -6.191 -1.031 +LVQ H38 H38 H H 0 -9.464 -4.527 -2.126 +LVQ H30 H30 H H 0 -8.281 -8.491 -2.266 +LVQ H31 H31 H H 0 -7.816 -10.606 -1.367 +LVQ H32 H32 H H 0 -8.489 -11.117 -0.025 +LVQ H33 H33 H H 0 -6.036 -8.959 -1.295 +LVQ H34 H34 H H 0 -4.129 -8.133 2.117 +LVQ H39 H39 H H 0 -4.900 -6.680 -1.822 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LVQ O26 O(SC[6a]OO) +LVQ S3 S(C[6a]C[6a]2)(OH)(O)2 +LVQ O25 O(SC[6a]OO) +LVQ O24 O(SC[6a]OO)(H) +LVQ C26 C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|C<4>} +LVQ C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>} +LVQ C22 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]HH){1|C<3>,1|C<4>,1|S<4>} +LVQ C21 C(C[6a]C[6a]2)2(H)2 +LVQ C23 C[6a](C[6a]C[6a]C)2(OC){1|C<3>,2|H<1>} +LVQ O21 O(C[6a]C[6a]2)(CCHH) +LVQ C28 C(OC[6a])(COO)(H)2 +LVQ C29 C(CHHO)(O)2 +LVQ O22 O(CCO) +LVQ O23 O(CCO) +LVQ O32 O(CCO) +LVQ C39 C(CHHO)(OAs)(O) +LVQ O33 O(AsCCO)(CCO) +LVQ AS As(CH3)2(OC)(OH) +LVQ C2 C(AsCOO)(H)3 +LVQ C1 C(AsCOO)(H)3 +LVQ O1 O(AsCCO)(H) +LVQ C38 C(OC[6a])(COO)(H)2 +LVQ O12 O(CCO) +LVQ C19 C(CHHO)(O)2 +LVQ O13 O(CCO) +LVQ C18 C(OC[6a])(COO)(H)2 +LVQ O01 O(C[6a]C[6a]2)(CCHH) +LVQ C08 C(OC[6a])(COO)(H)2 +LVQ C09 C(CHHO)(O)2 +LVQ O02 O(CCO) +LVQ O03 O(CCO) +LVQ C03 C[6a](C[6a]C[6a]C)2(OC){1|C<3>,2|H<1>} +LVQ C04 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]HH){1|C<3>,1|C<4>,1|S<4>} +LVQ C31 C(C[6a]C[6a]2)2(H)2 +LVQ O31 O(C[6a]C[6a]2)(CCHH) +LVQ C33 C[6a](C[6a]C[6a]C)2(OC){1|C<3>,2|H<1>} +LVQ C32 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]HH){1|C<3>,1|C<4>,1|S<4>} +LVQ C37 C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>} +LVQ C34 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]HH){1|C<3>,1|C<4>,1|S<4>} +LVQ C35 C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>} +LVQ C36 C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|C<4>} +LVQ S4 S(C[6a]C[6a]2)(OH)(O)2 +LVQ O35 O(SC[6a]OO) +LVQ O34 O(SC[6a]OO) +LVQ O36 O(SC[6a]OO)(H) +LVQ C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>} +LVQ C24 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]HH){1|C<3>,1|C<4>,1|S<4>} +LVQ C11 C(C[6a]C[6a]2)2(H)2 +LVQ C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]HH){1|C<3>,1|C<4>,1|S<4>} +LVQ C13 C[6a](C[6a]C[6a]C)2(OC){1|C<3>,2|H<1>} +LVQ O11 O(C[6a]C[6a]2)(CCHH) +LVQ C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>} +LVQ C16 C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|C<4>} +LVQ S2 S(C[6a]C[6a]2)(OH)(O)2 +LVQ O14 O(SC[6a]OO) +LVQ O15 O(SC[6a]OO) +LVQ O16 O(SC[6a]OO)(H) +LVQ C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>} +LVQ C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]HH){1|C<3>,1|C<4>,1|S<4>} +LVQ C01 C(C[6a]C[6a]2)2(H)2 +LVQ C02 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]HH){1|C<3>,1|C<4>,1|S<4>} +LVQ C07 C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>} +LVQ C06 C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|C<4>} +LVQ C05 C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>} +LVQ S1 S(C[6a]C[6a]2)(OH)(O)2 +LVQ O06 O(SC[6a]OO) +LVQ O05 O(SC[6a]OO) +LVQ O04 O(SC[6a]OO)(H) +LVQ H35 H(OS) +LVQ H1 H(C[6a]C[6a]2) +LVQ H2 H(CC[6a]2H) +LVQ H3 H(CC[6a]2H) +LVQ H4 H(CCHO) +LVQ H5 H(CCHO) +LVQ H8 H(CAsHH) +LVQ H9 H(CAsHH) +LVQ H10 H(CAsHH) +LVQ H11 H(CAsHH) +LVQ H12 H(CAsHH) +LVQ H13 H(CAsHH) +LVQ H14 H(OAs) +LVQ H15 H(CCHO) +LVQ H16 H(CCHO) +LVQ H17 H(CCHO) +LVQ H18 H(CCHO) +LVQ H19 H(CCHO) +LVQ H20 H(CCHO) +LVQ H22 H(CC[6a]2H) +LVQ H23 H(CC[6a]2H) +LVQ H24 H(C[6a]C[6a]2) +LVQ H25 H(C[6a]C[6a]2) +LVQ H37 H(OS) +LVQ H26 H(C[6a]C[6a]2) +LVQ H27 H(CC[6a]2H) +LVQ H28 H(CC[6a]2H) +LVQ H29 H(C[6a]C[6a]2) +LVQ H38 H(OS) +LVQ H30 H(C[6a]C[6a]2) +LVQ H31 H(CC[6a]2H) +LVQ H32 H(CC[6a]2H) +LVQ H33 H(C[6a]C[6a]2) +LVQ H34 H(C[6a]C[6a]2) +LVQ H39 H(OS) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +LVQ O21 NA SINGLE n 2.43 0.09 2.43 0.09 +LVQ NA O32 SINGLE n 2.43 0.09 2.43 0.09 +LVQ NA O12 SINGLE n 2.43 0.09 2.43 0.09 +LVQ NA O01 SINGLE n 2.43 0.09 2.43 0.09 +LVQ NA O31 SINGLE n 2.43 0.09 2.43 0.09 +LVQ NA O11 SINGLE n 2.43 0.09 2.43 0.09 +LVQ O26 S3 DOUBLE n 1.440 0.0100 1.440 0.0100 +LVQ S3 O25 DOUBLE n 1.440 0.0100 1.440 0.0100 +LVQ S3 O24 SINGLE n 1.488 0.0200 1.488 0.0200 +LVQ S3 C26 SINGLE n 1.773 0.0160 1.773 0.0160 +LVQ C26 C27 DOUBLE y 1.376 0.0100 1.376 0.0100 +LVQ C26 C25 SINGLE y 1.376 0.0100 1.376 0.0100 +LVQ C27 C22 SINGLE y 1.390 0.0100 1.390 0.0100 +LVQ C22 C21 SINGLE n 1.518 0.0100 1.518 0.0100 +LVQ C22 C23 DOUBLE y 1.397 0.0100 1.397 0.0100 +LVQ C21 C34 SINGLE n 1.518 0.0100 1.518 0.0100 +LVQ C23 O21 SINGLE n 1.391 0.0100 1.391 0.0100 +LVQ C23 C24 SINGLE y 1.397 0.0100 1.397 0.0100 +LVQ O21 C28 SINGLE n 1.419 0.0106 1.419 0.0106 +LVQ C28 C29 SINGLE n 1.519 0.0100 1.519 0.0100 +LVQ C29 O22 DOUBLE n 1.251 0.0143 1.251 0.0143 +LVQ C29 O23 SINGLE n 1.251 0.0143 1.251 0.0143 +LVQ O32 C39 DOUBLE n 1.197 0.0106 1.197 0.0106 +LVQ C39 O33 SINGLE n 1.331 0.0149 1.331 0.0149 +LVQ C39 C38 SINGLE n 1.506 0.0155 1.506 0.0155 +LVQ O33 AS SINGLE n 1.706 0.0136 1.706 0.0136 +LVQ AS C2 SINGLE n 1.901 0.0100 1.901 0.0100 +LVQ AS C1 SINGLE n 1.901 0.0100 1.901 0.0100 +LVQ AS O1 SINGLE n 1.710 0.0171 1.710 0.0171 +LVQ C38 O31 SINGLE n 1.419 0.0106 1.419 0.0106 +LVQ O12 C19 SINGLE n 1.251 0.0143 1.251 0.0143 +LVQ C19 O13 DOUBLE n 1.251 0.0143 1.251 0.0143 +LVQ C19 C18 SINGLE n 1.519 0.0100 1.519 0.0100 +LVQ C18 O11 SINGLE n 1.419 0.0106 1.419 0.0106 +LVQ O01 C08 SINGLE n 1.419 0.0106 1.419 0.0106 +LVQ O01 C03 SINGLE n 1.391 0.0100 1.391 0.0100 +LVQ C08 C09 SINGLE n 1.519 0.0100 1.519 0.0100 +LVQ C09 O02 DOUBLE n 1.251 0.0143 1.251 0.0143 +LVQ C09 O03 SINGLE n 1.251 0.0143 1.251 0.0143 +LVQ C03 C04 DOUBLE y 1.397 0.0100 1.397 0.0100 +LVQ C03 C02 SINGLE y 1.397 0.0100 1.397 0.0100 +LVQ C04 C31 SINGLE n 1.518 0.0100 1.518 0.0100 +LVQ C04 C05 SINGLE y 1.390 0.0100 1.390 0.0100 +LVQ C31 C32 SINGLE n 1.518 0.0100 1.518 0.0100 +LVQ O31 C33 SINGLE n 1.391 0.0100 1.391 0.0100 +LVQ C33 C32 SINGLE y 1.397 0.0100 1.397 0.0100 +LVQ C33 C34 DOUBLE y 1.397 0.0100 1.397 0.0100 +LVQ C32 C37 DOUBLE y 1.390 0.0100 1.390 0.0100 +LVQ C37 C36 SINGLE y 1.376 0.0100 1.376 0.0100 +LVQ C34 C35 SINGLE y 1.390 0.0100 1.390 0.0100 +LVQ C35 C36 DOUBLE y 1.376 0.0100 1.376 0.0100 +LVQ C36 S4 SINGLE n 1.773 0.0160 1.773 0.0160 +LVQ S4 O35 DOUBLE n 1.440 0.0100 1.440 0.0100 +LVQ S4 O34 DOUBLE n 1.440 0.0100 1.440 0.0100 +LVQ S4 O36 SINGLE n 1.488 0.0200 1.488 0.0200 +LVQ C25 C24 DOUBLE y 1.390 0.0100 1.390 0.0100 +LVQ C24 C11 SINGLE n 1.518 0.0100 1.518 0.0100 +LVQ C11 C12 SINGLE n 1.518 0.0100 1.518 0.0100 +LVQ C12 C13 SINGLE y 1.397 0.0100 1.397 0.0100 +LVQ C12 C17 DOUBLE y 1.390 0.0100 1.390 0.0100 +LVQ C13 O11 SINGLE n 1.391 0.0100 1.391 0.0100 +LVQ C13 C14 DOUBLE y 1.397 0.0100 1.397 0.0100 +LVQ C17 C16 SINGLE y 1.376 0.0100 1.376 0.0100 +LVQ C16 S2 SINGLE n 1.773 0.0160 1.773 0.0160 +LVQ C16 C15 DOUBLE y 1.376 0.0100 1.376 0.0100 +LVQ S2 O14 DOUBLE n 1.440 0.0100 1.440 0.0100 +LVQ S2 O15 DOUBLE n 1.440 0.0100 1.440 0.0100 +LVQ S2 O16 SINGLE n 1.488 0.0200 1.488 0.0200 +LVQ C15 C14 SINGLE y 1.390 0.0100 1.390 0.0100 +LVQ C14 C01 SINGLE n 1.518 0.0100 1.518 0.0100 +LVQ C01 C02 SINGLE n 1.518 0.0100 1.518 0.0100 +LVQ C02 C07 DOUBLE y 1.390 0.0100 1.390 0.0100 +LVQ C07 C06 SINGLE y 1.376 0.0100 1.376 0.0100 +LVQ C06 C05 DOUBLE y 1.376 0.0100 1.376 0.0100 +LVQ C06 S1 SINGLE n 1.773 0.0160 1.773 0.0160 +LVQ S1 O06 DOUBLE n 1.440 0.0100 1.440 0.0100 +LVQ S1 O05 DOUBLE n 1.440 0.0100 1.440 0.0100 +LVQ S1 O04 SINGLE n 1.488 0.0200 1.488 0.0200 +LVQ O24 H35 SINGLE n 0.972 0.0180 0.833 0.0149 +LVQ C27 H1 SINGLE n 1.085 0.0150 0.940 0.0104 +LVQ C21 H2 SINGLE n 1.092 0.0100 0.983 0.0145 +LVQ C21 H3 SINGLE n 1.092 0.0100 0.983 0.0145 +LVQ C28 H4 SINGLE n 1.092 0.0100 0.977 0.0130 +LVQ C28 H5 SINGLE n 1.092 0.0100 0.977 0.0130 +LVQ C2 H8 SINGLE n 1.092 0.0100 0.973 0.0153 +LVQ C2 H9 SINGLE n 1.092 0.0100 0.973 0.0153 +LVQ C2 H10 SINGLE n 1.092 0.0100 0.973 0.0153 +LVQ C1 H11 SINGLE n 1.092 0.0100 0.973 0.0153 +LVQ C1 H12 SINGLE n 1.092 0.0100 0.973 0.0153 +LVQ C1 H13 SINGLE n 1.092 0.0100 0.973 0.0153 +LVQ O1 H14 SINGLE n 0.972 0.0180 0.846 0.0200 +LVQ C38 H15 SINGLE n 1.092 0.0100 0.977 0.0130 +LVQ C38 H16 SINGLE n 1.092 0.0100 0.977 0.0130 +LVQ C18 H17 SINGLE n 1.092 0.0100 0.977 0.0130 +LVQ C18 H18 SINGLE n 1.092 0.0100 0.977 0.0130 +LVQ C08 H19 SINGLE n 1.092 0.0100 0.977 0.0130 +LVQ C08 H20 SINGLE n 1.092 0.0100 0.977 0.0130 +LVQ C31 H22 SINGLE n 1.092 0.0100 0.983 0.0145 +LVQ C31 H23 SINGLE n 1.092 0.0100 0.983 0.0145 +LVQ C37 H24 SINGLE n 1.085 0.0150 0.940 0.0104 +LVQ C35 H25 SINGLE n 1.085 0.0150 0.940 0.0104 +LVQ O36 H37 SINGLE n 0.972 0.0180 0.833 0.0149 +LVQ C25 H26 SINGLE n 1.085 0.0150 0.940 0.0104 +LVQ C11 H27 SINGLE n 1.092 0.0100 0.983 0.0145 +LVQ C11 H28 SINGLE n 1.092 0.0100 0.983 0.0145 +LVQ C17 H29 SINGLE n 1.085 0.0150 0.940 0.0104 +LVQ O16 H38 SINGLE n 0.972 0.0180 0.833 0.0149 +LVQ C15 H30 SINGLE n 1.085 0.0150 0.940 0.0104 +LVQ C01 H31 SINGLE n 1.092 0.0100 0.983 0.0145 +LVQ C01 H32 SINGLE n 1.092 0.0100 0.983 0.0145 +LVQ C07 H33 SINGLE n 1.085 0.0150 0.940 0.0104 +LVQ C05 H34 SINGLE n 1.085 0.0150 0.940 0.0104 +LVQ O04 H39 SINGLE n 0.972 0.0180 0.833 0.0149 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +LVQ NA O21 C23 109.47 5.0 +LVQ NA O21 C28 109.47 5.0 +LVQ NA O32 C39 109.47 5.0 +LVQ NA O12 C19 109.47 5.0 +LVQ NA O01 C08 109.47 5.0 +LVQ NA O01 C03 109.47 5.0 +LVQ NA O31 C38 109.47 5.0 +LVQ NA O31 C33 109.47 5.0 +LVQ NA O11 C18 109.47 5.0 +LVQ NA O11 C13 109.47 5.0 +LVQ O26 S3 O25 114.719 3.00 +LVQ O26 S3 O24 110.414 3.00 +LVQ O26 S3 C26 106.927 1.50 +LVQ O25 S3 O24 110.414 3.00 +LVQ O25 S3 C26 106.927 1.50 +LVQ O24 S3 C26 106.979 1.59 +LVQ S3 O24 H35 109.388 1.50 +LVQ S3 C26 C27 119.857 1.50 +LVQ S3 C26 C25 119.857 1.50 +LVQ C27 C26 C25 120.286 1.50 +LVQ C26 C27 C22 120.449 1.50 +LVQ C26 C27 H1 119.805 1.50 +LVQ C22 C27 H1 119.746 1.50 +LVQ C27 C22 C21 119.932 1.68 +LVQ C27 C22 C23 118.534 1.50 +LVQ C21 C22 C23 121.534 1.54 +LVQ C22 C21 C34 112.635 3.00 +LVQ C22 C21 H2 109.032 1.50 +LVQ C22 C21 H3 109.032 1.50 +LVQ C34 C21 H2 109.032 1.50 +LVQ C34 C21 H3 109.032 1.50 +LVQ H2 C21 H3 107.761 1.50 +LVQ C22 C23 O21 119.127 1.50 +LVQ C22 C23 C24 121.747 1.50 +LVQ O21 C23 C24 119.127 1.50 +LVQ C23 O21 C28 115.040 3.00 +LVQ O21 C28 C29 111.537 3.00 +LVQ O21 C28 H4 109.522 1.50 +LVQ O21 C28 H5 109.522 1.50 +LVQ C29 C28 H4 109.297 1.50 +LVQ C29 C28 H5 109.297 1.50 +LVQ H4 C28 H5 108.091 1.50 +LVQ C28 C29 O22 117.214 3.00 +LVQ C28 C29 O23 117.214 3.00 +LVQ O22 C29 O23 125.571 1.50 +LVQ O32 C39 O33 124.578 3.00 +LVQ O32 C39 C38 124.517 3.00 +LVQ O33 C39 C38 110.905 3.00 +LVQ C39 O33 AS 117.018 3.00 +LVQ O33 AS C2 105.285 3.00 +LVQ O33 AS C1 105.285 3.00 +LVQ O33 AS O1 105.503 3.00 +LVQ C2 AS C1 109.379 1.50 +LVQ C2 AS O1 105.285 3.00 +LVQ C1 AS O1 105.285 3.00 +LVQ AS C2 H8 109.467 1.50 +LVQ AS C2 H9 109.467 1.50 +LVQ AS C2 H10 109.467 1.50 +LVQ H8 C2 H9 109.697 1.50 +LVQ H8 C2 H10 109.697 1.50 +LVQ H9 C2 H10 109.697 1.50 +LVQ AS C1 H11 109.467 1.50 +LVQ AS C1 H12 109.467 1.50 +LVQ AS C1 H13 109.467 1.50 +LVQ H11 C1 H12 109.697 1.50 +LVQ H11 C1 H13 109.697 1.50 +LVQ H12 C1 H13 109.697 1.50 +LVQ AS O1 H14 111.237 3.00 +LVQ C39 C38 O31 110.599 3.00 +LVQ C39 C38 H15 109.457 1.50 +LVQ C39 C38 H16 109.457 1.50 +LVQ O31 C38 H15 109.522 1.50 +LVQ O31 C38 H16 109.522 1.50 +LVQ H15 C38 H16 108.091 1.50 +LVQ O12 C19 O13 125.571 1.50 +LVQ O12 C19 C18 117.214 3.00 +LVQ O13 C19 C18 117.214 3.00 +LVQ C19 C18 O11 111.537 3.00 +LVQ C19 C18 H17 109.297 1.50 +LVQ C19 C18 H18 109.297 1.50 +LVQ O11 C18 H17 109.522 1.50 +LVQ O11 C18 H18 109.522 1.50 +LVQ H17 C18 H18 108.091 1.50 +LVQ C08 O01 C03 115.040 3.00 +LVQ O01 C08 C09 111.537 3.00 +LVQ O01 C08 H19 109.522 1.50 +LVQ O01 C08 H20 109.522 1.50 +LVQ C09 C08 H19 109.297 1.50 +LVQ C09 C08 H20 109.297 1.50 +LVQ H19 C08 H20 108.091 1.50 +LVQ C08 C09 O02 117.214 3.00 +LVQ C08 C09 O03 117.214 3.00 +LVQ O02 C09 O03 125.571 1.50 +LVQ O01 C03 C04 119.127 1.50 +LVQ O01 C03 C02 119.127 1.50 +LVQ C04 C03 C02 121.747 1.50 +LVQ C03 C04 C31 121.534 1.54 +LVQ C03 C04 C05 118.534 1.50 +LVQ C31 C04 C05 119.932 1.68 +LVQ C04 C31 C32 112.635 3.00 +LVQ C04 C31 H22 109.032 1.50 +LVQ C04 C31 H23 109.032 1.50 +LVQ C32 C31 H22 109.032 1.50 +LVQ C32 C31 H23 109.032 1.50 +LVQ H22 C31 H23 107.761 1.50 +LVQ C38 O31 C33 115.040 3.00 +LVQ O31 C33 C32 119.127 1.50 +LVQ O31 C33 C34 119.127 1.50 +LVQ C32 C33 C34 121.747 1.50 +LVQ C31 C32 C33 121.534 1.54 +LVQ C31 C32 C37 119.932 1.68 +LVQ C33 C32 C37 118.534 1.50 +LVQ C32 C37 C36 120.449 1.50 +LVQ C32 C37 H24 119.746 1.50 +LVQ C36 C37 H24 119.805 1.50 +LVQ C21 C34 C33 121.534 1.54 +LVQ C21 C34 C35 119.932 1.68 +LVQ C33 C34 C35 118.534 1.50 +LVQ C34 C35 C36 120.449 1.50 +LVQ C34 C35 H25 119.746 1.50 +LVQ C36 C35 H25 119.805 1.50 +LVQ C37 C36 C35 120.286 1.50 +LVQ C37 C36 S4 119.857 1.50 +LVQ C35 C36 S4 119.857 1.50 +LVQ C36 S4 O35 106.927 1.50 +LVQ C36 S4 O34 106.927 1.50 +LVQ C36 S4 O36 106.979 1.59 +LVQ O35 S4 O34 114.719 3.00 +LVQ O35 S4 O36 110.414 3.00 +LVQ O34 S4 O36 110.414 3.00 +LVQ S4 O36 H37 109.388 1.50 +LVQ C26 C25 C24 120.449 1.50 +LVQ C26 C25 H26 119.805 1.50 +LVQ C24 C25 H26 119.746 1.50 +LVQ C23 C24 C25 118.534 1.50 +LVQ C23 C24 C11 121.534 1.54 +LVQ C25 C24 C11 119.932 1.68 +LVQ C24 C11 C12 112.635 3.00 +LVQ C24 C11 H27 109.032 1.50 +LVQ C24 C11 H28 109.032 1.50 +LVQ C12 C11 H27 109.032 1.50 +LVQ C12 C11 H28 109.032 1.50 +LVQ H27 C11 H28 107.761 1.50 +LVQ C11 C12 C13 121.534 1.54 +LVQ C11 C12 C17 119.932 1.68 +LVQ C13 C12 C17 118.534 1.50 +LVQ C12 C13 O11 119.127 1.50 +LVQ C12 C13 C14 121.747 1.50 +LVQ O11 C13 C14 119.127 1.50 +LVQ C18 O11 C13 115.040 3.00 +LVQ C12 C17 C16 120.449 1.50 +LVQ C12 C17 H29 119.746 1.50 +LVQ C16 C17 H29 119.805 1.50 +LVQ C17 C16 S2 119.857 1.50 +LVQ C17 C16 C15 120.286 1.50 +LVQ S2 C16 C15 119.857 1.50 +LVQ C16 S2 O14 106.927 1.50 +LVQ C16 S2 O15 106.927 1.50 +LVQ C16 S2 O16 106.979 1.59 +LVQ O14 S2 O15 114.719 3.00 +LVQ O14 S2 O16 110.414 3.00 +LVQ O15 S2 O16 110.414 3.00 +LVQ S2 O16 H38 109.388 1.50 +LVQ C16 C15 C14 120.449 1.50 +LVQ C16 C15 H30 119.805 1.50 +LVQ C14 C15 H30 119.746 1.50 +LVQ C13 C14 C15 118.534 1.50 +LVQ C13 C14 C01 121.534 1.54 +LVQ C15 C14 C01 119.932 1.68 +LVQ C14 C01 C02 112.635 3.00 +LVQ C14 C01 H31 109.032 1.50 +LVQ C14 C01 H32 109.032 1.50 +LVQ C02 C01 H31 109.032 1.50 +LVQ C02 C01 H32 109.032 1.50 +LVQ H31 C01 H32 107.761 1.50 +LVQ C03 C02 C01 121.534 1.54 +LVQ C03 C02 C07 118.534 1.50 +LVQ C01 C02 C07 119.932 1.68 +LVQ C02 C07 C06 120.449 1.50 +LVQ C02 C07 H33 119.746 1.50 +LVQ C06 C07 H33 119.805 1.50 +LVQ C07 C06 C05 120.286 1.50 +LVQ C07 C06 S1 119.857 1.50 +LVQ C05 C06 S1 119.857 1.50 +LVQ C04 C05 C06 120.449 1.50 +LVQ C04 C05 H34 119.746 1.50 +LVQ C06 C05 H34 119.805 1.50 +LVQ C06 S1 O06 106.927 1.50 +LVQ C06 S1 O05 106.927 1.50 +LVQ C06 S1 O04 106.979 1.59 +LVQ O06 S1 O05 114.719 3.00 +LVQ O06 S1 O04 110.414 3.00 +LVQ O05 S1 O04 110.414 3.00 +LVQ S1 O04 H39 109.388 1.50 +LVQ O21 NA O32 133.53 12.47 +LVQ O21 NA O12 84.44 10.01 +LVQ O21 NA O01 133.53 12.47 +LVQ O21 NA O31 79.05 8.78 +LVQ O21 NA O11 84.44 10.01 +LVQ O32 NA O12 79.05 8.78 +LVQ O32 NA O01 84.44 10.01 +LVQ O32 NA O31 84.44 10.01 +LVQ O32 NA O11 133.53 12.47 +LVQ O12 NA O01 133.53 12.47 +LVQ O12 NA O31 133.53 12.47 +LVQ O12 NA O11 84.44 10.01 +LVQ O01 NA O31 84.44 10.01 +LVQ O01 NA O11 79.05 8.78 +LVQ O31 NA O11 133.53 12.47 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +LVQ sp2_sp3_1 O22 C29 C28 O21 120.000 20.0 6 +LVQ sp2_sp2_1 O32 C39 O33 AS 180.000 5.0 2 +LVQ sp2_sp3_2 O32 C39 C38 O31 120.000 20.0 6 +LVQ sp2_sp3_3 C2 AS O33 C39 180.000 20.0 3 +LVQ sp3_sp3_1 O33 AS C2 H8 60.000 10.0 3 +LVQ sp3_sp3_2 O33 AS C1 H11 180.000 10.0 3 +LVQ sp3_sp3_3 O33 AS O1 H14 180.000 10.0 3 +LVQ sp3_sp3_4 H35 O24 S3 O26 -60.000 10.0 3 +LVQ sp2_sp3_4 C27 C26 S3 O26 150.000 20.0 6 +LVQ sp2_sp3_5 C39 C38 O31 C33 180.000 20.0 3 +LVQ sp2_sp3_6 O12 C19 C18 O11 120.000 20.0 6 +LVQ sp2_sp3_7 C19 C18 O11 C13 180.000 20.0 3 +LVQ sp2_sp3_8 C09 C08 O01 C03 180.000 20.0 3 +LVQ sp2_sp2_2 C04 C03 O01 C08 180.000 5.0 2 +LVQ sp2_sp3_9 O02 C09 C08 O01 120.000 20.0 6 +LVQ const_0 O01 C03 C04 C31 0.000 0.0 1 +LVQ const_1 C01 C02 C03 O01 0.000 0.0 1 +LVQ sp2_sp3_10 C03 C04 C31 C32 -90.000 20.0 6 +LVQ const_2 C31 C04 C05 C06 180.000 0.0 1 +LVQ sp2_sp3_11 C33 C32 C31 C04 -90.000 20.0 6 +LVQ sp2_sp2_3 C32 C33 O31 C38 180.000 5.0 2 +LVQ const_3 C31 C32 C33 O31 0.000 0.0 1 +LVQ const_4 O31 C33 C34 C21 0.000 0.0 1 +LVQ const_5 C31 C32 C37 C36 180.000 0.0 1 +LVQ const_6 S4 C36 C37 C32 180.000 0.0 1 +LVQ const_7 C21 C34 C35 C36 180.000 0.0 1 +LVQ const_8 C34 C35 C36 S4 180.000 0.0 1 +LVQ sp2_sp3_12 C37 C36 S4 O35 150.000 20.0 6 +LVQ sp3_sp3_5 H37 O36 S4 O35 -60.000 10.0 3 +LVQ const_9 C11 C24 C25 C26 180.000 0.0 1 +LVQ sp2_sp3_13 C23 C24 C11 C12 -90.000 20.0 6 +LVQ sp2_sp3_14 C13 C12 C11 C24 -90.000 20.0 6 +LVQ const_10 C11 C12 C13 O11 0.000 0.0 1 +LVQ const_11 C11 C12 C17 C16 180.000 0.0 1 +LVQ sp2_sp2_4 C12 C13 O11 C18 180.000 5.0 2 +LVQ const_12 O11 C13 C14 C01 0.000 0.0 1 +LVQ const_13 C24 C25 C26 S3 180.000 0.0 1 +LVQ const_14 S3 C26 C27 C22 180.000 0.0 1 +LVQ const_15 S2 C16 C17 C12 180.000 0.0 1 +LVQ sp2_sp3_15 C17 C16 S2 O14 150.000 20.0 6 +LVQ const_16 C14 C15 C16 S2 180.000 0.0 1 +LVQ sp3_sp3_6 H38 O16 S2 O14 -60.000 10.0 3 +LVQ const_17 C01 C14 C15 C16 180.000 0.0 1 +LVQ sp2_sp3_16 C13 C14 C01 C02 -90.000 20.0 6 +LVQ sp2_sp3_17 C03 C02 C01 C14 -90.000 20.0 6 +LVQ const_18 C21 C22 C27 C26 180.000 0.0 1 +LVQ const_19 C01 C02 C07 C06 180.000 0.0 1 +LVQ const_20 S1 C06 C07 C02 180.000 0.0 1 +LVQ const_21 C04 C05 C06 S1 180.000 0.0 1 +LVQ sp2_sp3_18 C07 C06 S1 O06 150.000 20.0 6 +LVQ sp3_sp3_7 H39 O04 S1 O06 -60.000 10.0 3 +LVQ sp2_sp3_19 C27 C22 C21 C34 -90.000 20.0 6 +LVQ const_22 C21 C22 C23 O21 0.000 0.0 1 +LVQ sp2_sp3_20 C33 C34 C21 C22 -90.000 20.0 6 +LVQ const_23 O21 C23 C24 C11 0.000 0.0 1 +LVQ sp2_sp2_5 C22 C23 O21 C28 180.000 5.0 2 +LVQ sp2_sp3_21 C29 C28 O21 C23 180.000 20.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +LVQ chir_1 S3 O26 O25 O24 both +LVQ chir_2 AS O33 O1 C2 both +LVQ chir_3 S4 O35 O34 O36 both +LVQ chir_4 S2 O14 O15 O16 both +LVQ chir_5 S1 O06 O05 O04 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +LVQ plan-1 C01 0.020 +LVQ plan-1 C02 0.020 +LVQ plan-1 C03 0.020 +LVQ plan-1 C04 0.020 +LVQ plan-1 C05 0.020 +LVQ plan-1 C06 0.020 +LVQ plan-1 C07 0.020 +LVQ plan-1 C31 0.020 +LVQ plan-1 H33 0.020 +LVQ plan-1 H34 0.020 +LVQ plan-1 O01 0.020 +LVQ plan-1 S1 0.020 +LVQ plan-2 C21 0.020 +LVQ plan-2 C31 0.020 +LVQ plan-2 C32 0.020 +LVQ plan-2 C33 0.020 +LVQ plan-2 C34 0.020 +LVQ plan-2 C35 0.020 +LVQ plan-2 C36 0.020 +LVQ plan-2 C37 0.020 +LVQ plan-2 H24 0.020 +LVQ plan-2 H25 0.020 +LVQ plan-2 O31 0.020 +LVQ plan-2 S4 0.020 +LVQ plan-3 C11 0.020 +LVQ plan-3 C21 0.020 +LVQ plan-3 C22 0.020 +LVQ plan-3 C23 0.020 +LVQ plan-3 C24 0.020 +LVQ plan-3 C25 0.020 +LVQ plan-3 C26 0.020 +LVQ plan-3 C27 0.020 +LVQ plan-3 H1 0.020 +LVQ plan-3 H26 0.020 +LVQ plan-3 O21 0.020 +LVQ plan-3 S3 0.020 +LVQ plan-4 C01 0.020 +LVQ plan-4 C11 0.020 +LVQ plan-4 C12 0.020 +LVQ plan-4 C13 0.020 +LVQ plan-4 C14 0.020 +LVQ plan-4 C15 0.020 +LVQ plan-4 C16 0.020 +LVQ plan-4 C17 0.020 +LVQ plan-4 H29 0.020 +LVQ plan-4 H30 0.020 +LVQ plan-4 O11 0.020 +LVQ plan-4 S2 0.020 +LVQ plan-5 C28 0.020 +LVQ plan-5 C29 0.020 +LVQ plan-5 O22 0.020 +LVQ plan-5 O23 0.020 +LVQ plan-6 C38 0.020 +LVQ plan-6 C39 0.020 +LVQ plan-6 O32 0.020 +LVQ plan-6 O33 0.020 +LVQ plan-7 C18 0.020 +LVQ plan-7 C19 0.020 +LVQ plan-7 O12 0.020 +LVQ plan-7 O13 0.020 +LVQ plan-8 C08 0.020 +LVQ plan-8 C09 0.020 +LVQ plan-8 O02 0.020 +LVQ plan-8 O03 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +LVQ ring-1 C03 YES +LVQ ring-1 C04 YES +LVQ ring-1 C02 YES +LVQ ring-1 C07 YES +LVQ ring-1 C06 YES +LVQ ring-1 C05 YES +LVQ ring-2 C33 YES +LVQ ring-2 C32 YES +LVQ ring-2 C37 YES +LVQ ring-2 C34 YES +LVQ ring-2 C35 YES +LVQ ring-2 C36 YES +LVQ ring-3 C26 YES +LVQ ring-3 C27 YES +LVQ ring-3 C22 YES +LVQ ring-3 C23 YES +LVQ ring-3 C25 YES +LVQ ring-3 C24 YES +LVQ ring-4 C12 YES +LVQ ring-4 C13 YES +LVQ ring-4 C17 YES +LVQ ring-4 C16 YES +LVQ ring-4 C15 YES +LVQ ring-4 C14 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LVQ acedrg 311 'dictionary generator' +LVQ 'acedrg_database' 12 'data source' +LVQ rdkit 2019.09.1 'Chemoinformatics tool' +LVQ servalcat 0.4.93 'optimization tool' +LVQ metalCoord 0.1.63 'metal coordination analysis' diff --git a/links_and_mods.cif b/links_and_mods.cif index 247d75561..b322a09ef 100644 --- a/links_and_mods.cif +++ b/links_and_mods.cif @@ -55,8 +55,8 @@ pyr-ASN . DEL-O1 pyranose ASN DEL-HD22 peptide bond_pyr-C1_=_ASN-ND2 ZN-CYS ZN . NON-POLYMER CYS CYSmod1 peptide bond_ZN_=_CYS-SG ZN-HISND ZN . NON-POLYMER HIS DEL-HD1 peptide bond_ZN_=_HIS-ND1 ZN-HISNE ZN . NON-POLYMER HIS DEL-HE2 peptide bond_ZN_=_HIS-NE2 -HEC-CYS1 HEC HECmod1 NON-POLYMER CYS CYSmod1 peptide HEC_CAC-CYS1 -HEC-CYS2 HEC HECmod2 NON-POLYMER CYS CYSmod1 peptide HEC_CAB-CYS2 +HEC-CYS1 CYS CYSmod1 peptide HEC HECmod1 NON-POLYMER HEC_CAC-CYS1 +HEC-CYS2 CYS CYSmod1 peptide HEC HECmod2 NON-POLYMER HEC_CAB-CYS2 FE-CYS FE . NON-POLYMER CYS CYSmod1 peptide bond_FE_=_CYS-SG FE-HISND FE . NON-POLYMER HIS DEL-HD1 peptide bond_FE_=_HIS-ND1 FE-HISNE FE . NON-POLYMER HIS DEL-HE2 peptide bond_FE_=_HIS-NE2 @@ -2577,7 +2577,7 @@ _chem_link_bond.atom_id_2 _chem_link_bond.type _chem_link_bond.value_dist _chem_link_bond.value_dist_esd -HEC-CYS1 1 CAC 2 SG single 1.765 0.020 +HEC-CYS1 1 SG 2 CAC SINGLE 1.824 0.0100 loop_ _chem_link_angle.link_id @@ -2589,14 +2589,31 @@ _chem_link_angle.atom_3_comp_id _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd -HEC-CYS1 1 CAC 2 SG 2 CB 109.470 3.000 -HEC-CYS1 1 HAC 1 CAC 2 SG 109.500 3.000 -HEC-CYS1 1 CBC 1 CAC 2 SG 109.500 3.000 -HEC-CYS1 1 C3C 1 CAC 2 SG 109.500 3.000 +HEC-CYS1 1 CB 1 SG 2 CAC 101.808 3.00 +HEC-CYS1 2 C3C 2 CAC 1 SG 111.652 3.00 +HEC-CYS1 2 CBC 2 CAC 1 SG 110.252 3.00 +HEC-CYS1 1 SG 2 CAC 2 HAC 107.856 1.89 + +loop_ +_chem_link_tor.link_id +_chem_link_tor.id +_chem_link_tor.atom_1_comp_id +_chem_link_tor.atom_id_1 +_chem_link_tor.atom_2_comp_id +_chem_link_tor.atom_id_2 +_chem_link_tor.atom_3_comp_id +_chem_link_tor.atom_id_3 +_chem_link_tor.atom_4_comp_id +_chem_link_tor.atom_id_4 +_chem_link_tor.value_angle +_chem_link_tor.value_angle_esd +_chem_link_tor.period +HEC-CYS1 sp3_sp3_1 2 CBC 2 CAC 1 SG 1 CB 60.000 10.0 3 +HEC-CYS1 sp3_sp3_2 1 SG 2 CAC 2 CBC 2 HBC 60.000 10.0 3 +HEC-CYS1 sp3_sp3_3 1 CA 1 CB 1 SG 2 CAC 180.000 10.0 3 loop_ _chem_link_chir.link_id -_chem_link_chir.id _chem_link_chir.atom_centre_comp_id _chem_link_chir.atom_id_centre _chem_link_chir.atom_1_comp_id @@ -2606,7 +2623,7 @@ _chem_link_chir.atom_id_2 _chem_link_chir.atom_3_comp_id _chem_link_chir.atom_id_3 _chem_link_chir.volume_sign -HEC-CYS1 chir_04 1 CAC 1 C3C 1 CBC 2 SG both +HEC-CYS1 2 CAC 1 SG 2 C3C 2 CBC both data_link_HEC-CYS2 loop_ @@ -2618,7 +2635,7 @@ _chem_link_bond.atom_id_2 _chem_link_bond.type _chem_link_bond.value_dist _chem_link_bond.value_dist_esd -HEC-CYS2 1 CAB 2 SG single 1.765 0.020 +HEC-CYS2 1 SG 2 CAB SINGLE 1.824 0.0100 loop_ _chem_link_angle.link_id @@ -2630,14 +2647,31 @@ _chem_link_angle.atom_3_comp_id _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd -HEC-CYS2 1 CAB 2 SG 2 CB 109.470 3.000 -HEC-CYS2 1 HAB 1 CAB 2 SG 109.500 3.000 -HEC-CYS2 1 CBB 1 CAB 2 SG 109.500 3.000 -HEC-CYS2 1 C3B 1 CAB 2 SG 109.500 3.000 +HEC-CYS2 1 CB 1 SG 2 CAB 101.808 3.00 +HEC-CYS2 2 C3B 2 CAB 1 SG 111.652 3.00 +HEC-CYS2 2 CBB 2 CAB 1 SG 110.252 3.00 +HEC-CYS2 1 SG 2 CAB 2 HAB 107.856 1.89 + +loop_ +_chem_link_tor.link_id +_chem_link_tor.id +_chem_link_tor.atom_1_comp_id +_chem_link_tor.atom_id_1 +_chem_link_tor.atom_2_comp_id +_chem_link_tor.atom_id_2 +_chem_link_tor.atom_3_comp_id +_chem_link_tor.atom_id_3 +_chem_link_tor.atom_4_comp_id +_chem_link_tor.atom_id_4 +_chem_link_tor.value_angle +_chem_link_tor.value_angle_esd +_chem_link_tor.period +HEC-CYS2 sp3_sp3_1 2 CBB 2 CAB 1 SG 1 CB 60.000 10.0 3 +HEC-CYS2 sp3_sp3_2 1 SG 2 CAB 2 CBB 2 HBB 60.000 10.0 3 +HEC-CYS2 sp3_sp3_3 1 CA 1 CB 1 SG 2 CAB 180.000 10.0 3 loop_ _chem_link_chir.link_id -_chem_link_chir.id _chem_link_chir.atom_centre_comp_id _chem_link_chir.atom_id_centre _chem_link_chir.atom_1_comp_id @@ -2647,7 +2681,7 @@ _chem_link_chir.atom_id_2 _chem_link_chir.atom_3_comp_id _chem_link_chir.atom_id_3 _chem_link_chir.volume_sign -HEC-CYS2 chir_04 1 CAB 1 C3B 1 CBB 2 SG both +HEC-CYS2 2 CAB 1 SG 2 C3B 2 CBB both data_link_FE-CYS loop_ @@ -2798,6 +2832,9 @@ _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd SF41-CYS 1 FE1 2 SG 2 CB 113.470 3.000 +SF41-CYS 1 S2 1 FE1 2 SG 109.5 3.000 +SF41-CYS 1 S3 1 FE1 2 SG 109.5 3.000 +SF41-CYS 1 S4 1 FE1 2 SG 109.5 3.000 data_link_SF42-CYS loop_ @@ -2822,6 +2859,9 @@ _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd SF42-CYS 1 FE2 2 SG 2 CB 113.470 3.000 +SF42-CYS 1 S1 1 FE2 2 SG 109.5 3.000 +SF42-CYS 1 S3 1 FE2 2 SG 109.5 3.000 +SF42-CYS 1 S4 1 FE2 2 SG 109.5 3.000 data_link_SF43-CYS loop_ @@ -2846,6 +2886,9 @@ _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd SF43-CYS 1 FE3 2 SG 2 CB 113.470 3.000 +SF43-CYS 1 S1 1 FE3 2 SG 109.5 3.000 +SF43-CYS 1 S2 1 FE3 2 SG 109.5 3.000 +SF43-CYS 1 S4 1 FE3 2 SG 109.5 3.000 data_link_SF44-CYS loop_ @@ -2870,6 +2913,9 @@ _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd SF44-CYS 1 FE4 2 SG 2 CB 113.470 3.000 +SF44-CYS 1 S1 1 FE4 2 SG 109.5 3.000 +SF44-CYS 1 S2 1 FE4 2 SG 109.5 3.000 +SF44-CYS 1 S3 1 FE4 2 SG 109.5 3.000 data_link_SF31-CYS loop_ @@ -2894,6 +2940,9 @@ _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd SF31-CYS 1 FE1 2 SG 2 CB 113.470 3.000 +SF31-CYS 1 S1 1 FE1 2 SG 109.5 3.000 +SF31-CYS 1 S2 1 FE1 2 SG 109.5 3.000 +SF31-CYS 1 S3 1 FE1 2 SG 109.5 3.000 data_link_SF37-CYS loop_ @@ -2918,6 +2967,7 @@ _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd SF37-CYS 1 FE7 2 SG 2 CB 113.470 3.000 +SF37-CYS 1 S2 1 FE7 2 SG 109.5 3.000 data_link_SF33-CYS loop_ @@ -2942,6 +2992,8 @@ _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd SF33-CYS 1 FE3 2 SG 2 CB 113.470 3.000 +SF33-CYS 1 S1 1 FE3 2 SG 109.5 3.000 +SF33-CYS 1 S3 1 FE3 2 SG 109.5 3.000 data_link_SF34-CYS loop_ @@ -2966,6 +3018,8 @@ _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd SF34-CYS 1 FE4 2 SG 2 CB 113.470 3.000 +SF34-CYS 1 S2 1 FE4 2 SG 109.5 3.000 +SF34-CYS 1 S3 1 FE4 2 SG 109.5 3.000 data_link_ACYSNN loop_ @@ -4329,7 +4383,7 @@ _chem_link_bond.atom_id_2 _chem_link_bond.type _chem_link_bond.value_dist _chem_link_bond.value_dist_esd -CYS-HEMB 1 SG 2 CAB SINGLE 1.825 0.0100 +CYS-HEMB 1 SG 2 CAB SINGLE 1.824 0.0100 loop_ _chem_link_angle.link_id @@ -4341,10 +4395,10 @@ _chem_link_angle.atom_3_comp_id _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd -CYS-HEMB 1 CB 1 SG 2 CAB 101.840 1.86 -CYS-HEMB 2 C3B 2 CAB 1 SG 112.260 2.46 -CYS-HEMB 2 CBB 2 CAB 1 SG 112.239 3.00 -CYS-HEMB 1 SG 2 CAB 2 HAB 107.632 1.50 +CYS-HEMB 1 CB 1 SG 2 CAB 101.808 3.00 +CYS-HEMB 2 C3B 2 CAB 1 SG 111.652 3.00 +CYS-HEMB 2 CBB 2 CAB 1 SG 110.252 3.00 +CYS-HEMB 1 SG 2 CAB 2 HAB 107.856 1.89 loop_ _chem_link_tor.link_id @@ -4360,7 +4414,9 @@ _chem_link_tor.atom_id_4 _chem_link_tor.value_angle _chem_link_tor.value_angle_esd _chem_link_tor.period -CYS-HEMB sp3_sp3_1 2 CBB 2 CAB 1 SG 1 CB 180.000 10.00 3 +CYS-HEMB sp3_sp3_1 2 CBB 2 CAB 1 SG 1 CB 60.000 10.0 3 +CYS-HEMB sp3_sp3_2 1 SG 2 CAB 2 CBB 2 HBB 60.000 10.0 3 +CYS-HEMB sp3_sp3_3 1 CA 1 CB 1 SG 2 CAB 180.000 10.0 3 loop_ _chem_link_chir.link_id @@ -4385,7 +4441,7 @@ _chem_link_bond.atom_id_2 _chem_link_bond.type _chem_link_bond.value_dist _chem_link_bond.value_dist_esd -CYS-HEMC 1 SG 2 CAC SINGLE 1.825 0.0100 +CYS-HEMC 1 SG 2 CAC SINGLE 1.824 0.0100 loop_ _chem_link_angle.link_id @@ -4397,10 +4453,10 @@ _chem_link_angle.atom_3_comp_id _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd -CYS-HEMC 1 CB 1 SG 2 CAC 101.840 1.86 -CYS-HEMC 2 C3C 2 CAC 1 SG 112.260 2.46 -CYS-HEMC 2 CBC 2 CAC 1 SG 112.239 3.00 -CYS-HEMC 1 SG 2 CAC 2 HAC 107.632 1.50 +CYS-HEMC 1 CB 1 SG 2 CAC 101.808 3.00 +CYS-HEMC 2 C3C 2 CAC 1 SG 111.652 3.00 +CYS-HEMC 2 CBC 2 CAC 1 SG 110.252 3.00 +CYS-HEMC 1 SG 2 CAC 2 HAC 107.856 1.89 loop_ _chem_link_tor.link_id @@ -4416,7 +4472,9 @@ _chem_link_tor.atom_id_4 _chem_link_tor.value_angle _chem_link_tor.value_angle_esd _chem_link_tor.period -CYS-HEMC sp3_sp3_1 2 CBC 2 CAC 1 SG 1 CB 180.000 10.00 3 +CYS-HEMC sp3_sp3_1 2 CBC 2 CAC 1 SG 1 CB 60.000 10.0 3 +CYS-HEMC sp3_sp3_2 1 SG 2 CAC 2 CBC 2 HBC 60.000 10.0 3 +CYS-HEMC sp3_sp3_3 1 CA 1 CB 1 SG 2 CAC 180.000 10.0 3 loop_ _chem_link_chir.link_id @@ -9276,8 +9334,10 @@ _chem_mod_atom.atom_id _chem_mod_atom.new_atom_id _chem_mod_atom.new_type_symbol _chem_mod_atom.new_type_energy -_chem_mod_atom.new_partial_charge -HECmod1 change CAC . . CH1 . +_chem_mod_atom.new_charge +HECmod1 change CAC . C CH1 0 +HECmod1 change CBC . C CH3 0 +HECmod1 add . H32 H H 0 loop_ _chem_mod_bond.mod_id @@ -9289,9 +9349,12 @@ _chem_mod_bond.new_value_dist _chem_mod_bond.new_value_dist_esd _chem_mod_bond.new_value_dist_nucleus _chem_mod_bond.new_value_dist_nucleus_esd -HECmod1 change C3C CAC single 1.524 0.020 1.524 0.020 -HECmod1 change CAC HAC . 0.975 0.010 1.082 0.013 -HECmod1 change CAC CBC . 1.524 0.020 1.524 0.020 +HECmod1 change C2C C3C single 1.375 0.0200 1.375 0.0200 +HECmod1 change C3C C4C double 1.381 0.0200 1.381 0.0200 +HECmod1 change C3C CAC single 1.503 0.0100 1.503 0.0100 +HECmod1 change CAC CBC single 1.513 0.0121 1.513 0.0121 +HECmod1 change CAC HAC single 0.990 0.0200 1.092 0.0100 +HECmod1 add CBC H32 single 0.960 0.0100 1.092 0.0100 loop_ _chem_mod_angle.mod_id @@ -9301,9 +9364,30 @@ _chem_mod_angle.atom_id_2 _chem_mod_angle.atom_id_3 _chem_mod_angle.new_value_angle _chem_mod_angle.new_value_angle_esd -HECmod1 change C3C CAC HAC 108.340 3.000 -HECmod1 change C3C CAC CBC 111.000 3.000 -HECmod1 change HAC CAC CBC 108.340 3.000 +HECmod1 change C3C C4C NC 108.743 1.50 +HECmod1 change C3C CAC CBC 112.400 1.50 +HECmod1 change C3C CAC HAC 108.177 1.50 +HECmod1 change CBC CAC HAC 108.549 2.04 +HECmod1 change CAC CBC HBC 109.518 1.50 +HECmod1 change CAC CBC HBCA 109.518 1.50 +HECmod1 change HBC CBC HBCA 109.460 1.50 +HECmod1 add CAC CBC H32 109.518 1.50 +HECmod1 add HBC CBC H32 109.460 1.50 +HECmod1 add HBCA CBC H32 109.460 1.50 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.id +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +_chem_mod_tor.new_period +HECmod1 delete C3C CAC CBC HBC . . . 2 +HECmod1 change C2C C3C CAC CBC sp2_sp3_9 150.000 20.0 6 loop_ _chem_mod_plane_atom.mod_id @@ -9311,8 +9395,14 @@ _chem_mod_plane_atom.function _chem_mod_plane_atom.plane_id _chem_mod_plane_atom.atom_id _chem_mod_plane_atom.new_dist_esd -HECmod1 delete plan-8 CBC . -HECmod1 delete plan-8 HAC . +HECmod1 delete plan-12 C3C 0.020 +HECmod1 delete plan-12 CAC 0.020 +HECmod1 delete plan-12 CBC 0.020 +HECmod1 delete plan-12 HAC 0.020 +HECmod1 delete plan-13 CAC 0.020 +HECmod1 delete plan-13 CBC 0.020 +HECmod1 delete plan-13 HBC 0.020 +HECmod1 delete plan-13 HBCA 0.020 data_mod_HECmod2 loop_ @@ -9322,8 +9412,10 @@ _chem_mod_atom.atom_id _chem_mod_atom.new_atom_id _chem_mod_atom.new_type_symbol _chem_mod_atom.new_type_energy -_chem_mod_atom.new_partial_charge -HECmod2 change CAB . . CH1 . +_chem_mod_atom.new_charge +HECmod2 change CAB . C CH1 0 +HECmod2 change CBB . C CH3 0 +HECmod2 add . H31 H H 0 loop_ _chem_mod_bond.mod_id @@ -9335,9 +9427,12 @@ _chem_mod_bond.new_value_dist _chem_mod_bond.new_value_dist_esd _chem_mod_bond.new_value_dist_nucleus _chem_mod_bond.new_value_dist_nucleus_esd -HECmod2 change C3B CAB single 1.524 0.020 1.524 0.020 -HECmod2 change CAB HAB . 0.975 0.010 1.082 0.013 -HECmod2 change CAB CBB . 1.524 0.020 1.524 0.020 +HECmod2 change C2B C3B double 1.375 0.0200 1.375 0.0200 +HECmod2 change C3B C4B single 1.381 0.0200 1.381 0.0200 +HECmod2 change C3B CAB single 1.503 0.0100 1.503 0.0100 +HECmod2 change CAB CBB single 1.513 0.0121 1.513 0.0121 +HECmod2 change CAB HAB single 0.990 0.0200 1.092 0.0100 +HECmod2 add CBB H31 single 0.960 0.0100 1.092 0.0100 loop_ _chem_mod_angle.mod_id @@ -9347,9 +9442,30 @@ _chem_mod_angle.atom_id_2 _chem_mod_angle.atom_id_3 _chem_mod_angle.new_value_angle _chem_mod_angle.new_value_angle_esd -HECmod2 change C3B CAB HAB 108.340 3.000 -HECmod2 change C3B CAB CBB 111.000 3.000 -HECmod2 change HAB CAB CBB 108.340 3.000 +HECmod2 change C3B C4B NB 108.743 1.50 +HECmod2 change C3B CAB CBB 112.400 1.50 +HECmod2 change C3B CAB HAB 108.177 1.50 +HECmod2 change CBB CAB HAB 108.549 2.04 +HECmod2 change CAB CBB HBB 109.518 1.50 +HECmod2 change CAB CBB HBBA 109.518 1.50 +HECmod2 change HBB CBB HBBA 109.460 1.50 +HECmod2 add CAB CBB H31 109.518 1.50 +HECmod2 add HBB CBB H31 109.460 1.50 +HECmod2 add HBBA CBB H31 109.460 1.50 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.id +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +_chem_mod_tor.new_period +HECmod2 delete C3B CAB CBB HBB . . . 2 +HECmod2 change C2B C3B CAB CBB sp2_sp3_9 150.000 20.0 6 loop_ _chem_mod_plane_atom.mod_id @@ -9357,8 +9473,14 @@ _chem_mod_plane_atom.function _chem_mod_plane_atom.plane_id _chem_mod_plane_atom.atom_id _chem_mod_plane_atom.new_dist_esd -HECmod2 delete plan-7 CBB . -HECmod2 delete plan-7 HAB . +HECmod2 delete plan-10 C3B 0.020 +HECmod2 delete plan-10 CAB 0.020 +HECmod2 delete plan-10 CBB 0.020 +HECmod2 delete plan-10 HAB 0.020 +HECmod2 delete plan-11 CAB 0.020 +HECmod2 delete plan-11 CBB 0.020 +HECmod2 delete plan-11 HBB 0.020 +HECmod2 delete plan-11 HBBA 0.020 data_mod_02Jmod1 loop_ @@ -10071,7 +10193,7 @@ _chem_mod_atom.new_type_energy _chem_mod_atom.new_charge HEMmod2 change CAB . C CH1 0 HEMmod2 change CBB . C CH3 0 -HEMmod2 add . H33 H H . +HEMmod2 add . H31 H H 0 loop_ _chem_mod_bond.mod_id @@ -10083,10 +10205,12 @@ _chem_mod_bond.new_value_dist _chem_mod_bond.new_value_dist_esd _chem_mod_bond.new_value_dist_nucleus _chem_mod_bond.new_value_dist_nucleus_esd -HEMmod2 change C3B CAB single 1.505 0.0154 1.505 0.0154 -HEMmod2 change CAB CBB single 1.512 0.0105 1.512 0.0105 -HEMmod2 change CAB HAB single 0.975 0.010 1.082 0.013 -HEMmod2 add CBB H33 single 0.975 0.010 1.082 0.013 +HEMmod2 change C2B C3B double 1.375 0.0200 1.375 0.0200 +HEMmod2 change C3B C4B single 1.381 0.0200 1.381 0.0200 +HEMmod2 change C3B CAB single 1.503 0.0100 1.503 0.0100 +HEMmod2 change CAB CBB single 1.513 0.0121 1.513 0.0121 +HEMmod2 change CAB HAB single 0.990 0.0200 1.092 0.0100 +HEMmod2 add CBB H31 single 0.960 0.0100 1.092 0.0100 loop_ _chem_mod_angle.mod_id @@ -10096,28 +10220,30 @@ _chem_mod_angle.atom_id_2 _chem_mod_angle.atom_id_3 _chem_mod_angle.new_value_angle _chem_mod_angle.new_value_angle_esd -HEMmod2 change C3B CAB CBB 111.339 2.21 -HEMmod2 change C3B CAB HAB 108.716 1.64 -HEMmod2 change CBB CAB HAB 108.681 1.50 -HEMmod2 change CAB CBB HBBA 109.47 3.000 -HEMmod2 change CAB CBB HBB 109.47 3.000 -HEMmod2 change HBBA CBB HBB 109.47 3.000 -HEMmod2 add CAB CBB H33 109.528 1.50 -HEMmod2 add HBB CBB H33 109.399 1.50 -HEMmod2 add HBBA CBB H33 109.399 1.50 +HEMmod2 change C3B C4B NB 108.743 1.50 +HEMmod2 change C3B CAB CBB 112.400 1.50 +HEMmod2 change C3B CAB HAB 108.177 1.50 +HEMmod2 change CBB CAB HAB 108.549 2.04 +HEMmod2 change CAB CBB HBB 109.518 1.50 +HEMmod2 change CAB CBB HBBA 109.518 1.50 +HEMmod2 change HBB CBB HBBA 109.460 1.50 +HEMmod2 add CAB CBB H31 109.518 1.50 +HEMmod2 add HBB CBB H31 109.460 1.50 +HEMmod2 add HBBA CBB H31 109.460 1.50 loop_ _chem_mod_tor.mod_id _chem_mod_tor.function -_chem_mod_tor.id _chem_mod_tor.atom_id_1 _chem_mod_tor.atom_id_2 _chem_mod_tor.atom_id_3 _chem_mod_tor.atom_id_4 +_chem_mod_tor.id _chem_mod_tor.new_value_angle _chem_mod_tor.new_value_angle_esd _chem_mod_tor.new_period -HEMmod2 change sp2_sp3_new2 C2B C3B CAB CBB -90.000 10.00 6 +HEMmod2 delete C3B CAB CBB HBB . . . 2 +HEMmod2 change C2B C3B CAB CBB sp2_sp3_9 150.000 20.0 6 loop_ _chem_mod_plane_atom.mod_id @@ -10125,12 +10251,14 @@ _chem_mod_plane_atom.function _chem_mod_plane_atom.plane_id _chem_mod_plane_atom.atom_id _chem_mod_plane_atom.new_dist_esd -HEMmod2 delete plan-8 CAB 0.020 -HEMmod2 delete plan-8 C3B 0.020 -HEMmod2 delete plan-8 CBB 0.020 -HEMmod2 delete plan-8 HAB 0.020 -HEMmod2 delete plan-8 HBB 0.020 -HEMmod2 delete plan-8 HBBA 0.020 +HEMmod2 delete plan-10 C3B 0.020 +HEMmod2 delete plan-10 CAB 0.020 +HEMmod2 delete plan-10 CBB 0.020 +HEMmod2 delete plan-10 HAB 0.020 +HEMmod2 delete plan-11 CAB 0.020 +HEMmod2 delete plan-11 CBB 0.020 +HEMmod2 delete plan-11 HBB 0.020 +HEMmod2 delete plan-11 HBBA 0.020 data_mod_HEMmod3 loop_ @@ -10143,7 +10271,7 @@ _chem_mod_atom.new_type_energy _chem_mod_atom.new_charge HEMmod3 change CAC . C CH1 0 HEMmod3 change CBC . C CH3 0 -HEMmod3 add . H34 H H . +HEMmod3 add . H32 H H 0 loop_ _chem_mod_bond.mod_id @@ -10155,10 +10283,12 @@ _chem_mod_bond.new_value_dist _chem_mod_bond.new_value_dist_esd _chem_mod_bond.new_value_dist_nucleus _chem_mod_bond.new_value_dist_nucleus_esd -HEMmod3 change C3C CAC single 1.505 0.0154 1.505 0.0154 -HEMmod3 change CAC CBC single 1.512 0.0105 1.512 0.0105 -HEMmod3 change CAC HAC single 0.975 0.010 1.082 0.013 -HEMmod3 add CBC H34 single 0.975 0.010 1.082 0.013 +HEMmod3 change C2C C3C single 1.375 0.0200 1.375 0.0200 +HEMmod3 change C3C C4C double 1.381 0.0200 1.381 0.0200 +HEMmod3 change C3C CAC single 1.503 0.0100 1.503 0.0100 +HEMmod3 change CAC CBC single 1.513 0.0121 1.513 0.0121 +HEMmod3 change CAC HAC single 0.990 0.0200 1.092 0.0100 +HEMmod3 add CBC H32 single 0.960 0.0100 1.092 0.0100 loop_ _chem_mod_angle.mod_id @@ -10168,28 +10298,30 @@ _chem_mod_angle.atom_id_2 _chem_mod_angle.atom_id_3 _chem_mod_angle.new_value_angle _chem_mod_angle.new_value_angle_esd -HEMmod3 change C3C CAC CBC 111.339 2.21 -HEMmod3 change C3C CAC HAC 108.716 1.64 -HEMmod3 change CBC CAC HAC 108.681 1.50 -HEMmod3 change CAC CBC HBCA 109.47 3.000 -HEMmod3 change CAC CBC HBC 109.47 3.000 -HEMmod3 change HBCA CBC HBC 109.47 3.000 -HEMmod3 add CAC CBC H34 109.528 1.50 -HEMmod3 add HBC CBC H34 109.399 1.50 -HEMmod3 add HBCA CBC H34 109.399 1.50 +HEMmod3 change C3C C4C NC 108.743 1.50 +HEMmod3 change C3C CAC CBC 112.400 1.50 +HEMmod3 change C3C CAC HAC 108.177 1.50 +HEMmod3 change CBC CAC HAC 108.549 2.04 +HEMmod3 change CAC CBC HBC 109.518 1.50 +HEMmod3 change CAC CBC HBCA 109.518 1.50 +HEMmod3 change HBC CBC HBCA 109.460 1.50 +HEMmod3 add CAC CBC H32 109.518 1.50 +HEMmod3 add HBC CBC H32 109.460 1.50 +HEMmod3 add HBCA CBC H32 109.460 1.50 loop_ _chem_mod_tor.mod_id _chem_mod_tor.function -_chem_mod_tor.id _chem_mod_tor.atom_id_1 _chem_mod_tor.atom_id_2 _chem_mod_tor.atom_id_3 _chem_mod_tor.atom_id_4 +_chem_mod_tor.id _chem_mod_tor.new_value_angle _chem_mod_tor.new_value_angle_esd _chem_mod_tor.new_period -HEMmod3 change sp2_sp3_new3 C2C C3C CAC CBC -90.000 10.00 6 +HEMmod3 delete C3C CAC CBC HBC . . . 2 +HEMmod3 change C2C C3C CAC CBC sp2_sp3_9 150.000 20.0 6 loop_ _chem_mod_plane_atom.mod_id @@ -10197,12 +10329,14 @@ _chem_mod_plane_atom.function _chem_mod_plane_atom.plane_id _chem_mod_plane_atom.atom_id _chem_mod_plane_atom.new_dist_esd -HEMmod3 delete plan-10 CAC 0.020 -HEMmod3 delete plan-10 C3C 0.020 -HEMmod3 delete plan-10 CBC 0.020 -HEMmod3 delete plan-10 HAC 0.020 -HEMmod3 delete plan-10 HBC 0.020 -HEMmod3 delete plan-10 HBCA 0.020 +HEMmod3 delete plan-12 C3C 0.020 +HEMmod3 delete plan-12 CAC 0.020 +HEMmod3 delete plan-12 CBC 0.020 +HEMmod3 delete plan-12 HAC 0.020 +HEMmod3 delete plan-13 CAC 0.020 +HEMmod3 delete plan-13 CBC 0.020 +HEMmod3 delete plan-13 HBC 0.020 +HEMmod3 delete plan-13 HBCA 0.020 data_mod_TYRmod1 loop_ diff --git a/list/mon_lib_list.cif b/list/mon_lib_list.cif index e22063757..de2f112aa 100644 --- a/list/mon_lib_list.cif +++ b/list/mon_lib_list.cif @@ -32614,7 +32614,7 @@ VFW VFW '2-[2-(2-ethylphenoxy)ethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]ami VFY VFY 'methyl (4~{R})-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate' NON-POLYMER 40 25 . VFZ VFZ '~{N}-[(5-azanyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)sulfanyl-~{N}-[(6-oxidanylidene-1~{H}-pyridin-3-yl)methyl]ethanamide' NON-POLYMER 43 27 . VG0 VG0 'N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1,1,5-trimethylhexyl)amino]propyl}-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide' NON-POLYMER 87 39 . -VG1 VG1 ALPHA-D-GLUCOSE-1-PHOSPHATE-6-VANADA pyranose 31 20 . +VG1 VG1 ALPHA-D-GLUCOSE-1-PHOSPHATE-6-VANADA NON-POLYMER 31 20 . VG2 VG2 4-(2-aminoethoxy)-N-(3-chloro-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide NON-POLYMER 56 28 . VG3 VG3 'N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(pentylsulfonyl)benzamide' NON-POLYMER 85 40 . VG4 VG4 'N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)-5-propoxybenzamide' NON-POLYMER 86 42 . @@ -35210,6 +35210,452 @@ ZCM ZCM 'CURIUM ION' NON-POLYMER 1 1 . AX AX 'unknown anomalous scatterer' NON-POLYMER 1 1 . RX RX 'unknown real scatterer' NON-POLYMER 1 1 . A1LU6 A1LU6 "5-(3-azanyl-1~{H}-indazol-6-yl)-1-[(3-chlorophenyl)methyl]pyridin-2-one" NON-POLYMER 40 25 . +067 067 p-(4-ruthenocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide NON-POLYMER 41 25 '' +08T 08T '' NON-POLYMER 42 30 '' +0H2 0H2 '' NON-POLYMER 48 29 '' +0OD 0OD '' NON-POLYMER 62 30 '' +0TE 0TE '' NON-POLYMER 31 20 '' +0TN 0TN 'Delta-Ru(phen)2(dppz) complex' NON-POLYMER 76 50 '' +2I2 2I2 pentadecaoxodiphosphopentatungstate NON-POLYMER 35 25 '' +2J0 2J0 '' NON-POLYMER 75 51 '' +35N 35N 'Copper(II) tetrapyrrole ' NON-POLYMER 36 20 '' +3CG 3CG '(2Z)-3-{3-[dihydroxy(oxido)-lambda~5~-stibanyl]phenyl}prop-2-enoic acid' NON-POLYMER 23 14 '' +3G0 3G0 tetracyanoplatinate(II) NON-POLYMER 8 8 '' +3T3 3T3 '' NON-POLYMER 58 36 '' +3WB 3WB '' NON-POLYMER 78 52 '' +498 498 p-(5-ruthenocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide NON-POLYMER 41 25 '' +4A6 4A6 '[(1,2,3,4,5,6-eta)-1-methyl-4-(propan-2-yl)benzene]ruthenium' NON-POLYMER 24 10 '' +4HE 4HE '' NON-POLYMER 83 49 '' +4IR 4IR '' NON-POLYMER 82 40 '' +4KV 4KV '' NON-POLYMER 38 20 '' +4WV 4WV bis(cyanido-kappaC)(dicarbonyl)-mu-(oxomethylidene)-mu-(oxydimethanethiolate-1kappaS:2kappaS)diiron(2+) NON-POLYMER 19 15 '' +4WW 4WW 'bis(cyanido-kappaC)(dicarbonyl)-mu-(oxomethylidene)[mu-propane-1,3-bis(thiolate)-1kappa~2~S~1~,S~3~:2kappa~2~S~1~,S~3~]diiron(2+)' NON-POLYMER 21 15 '' +4WX 4WX '' NON-POLYMER 19 15 '' +50T 50T "ADENOSINE-5'-PHOSPHOVANADATE" NON-POLYMER 43 27 '' +51O 51O Au(caffein-2-ylidene)2 NON-POLYMER 54 30 '' +522 522 'Peroxidized Heme' NON-POLYMER 76 44 '' +5IR 5IR '' NON-POLYMER 55 29 '' +5LN 5LN chloranyl-bis(hydroxymethyl)-bis(oxidanyl)ruthenium NON-POLYMER 15 7 '' +670 670 p-(4-ferrocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide NON-POLYMER 41 25 '' +68G 68G "13'2-hydroxyl-Chlorophyll a" NON-POLYMER 136 65 '' +6BR 6BR threoninevanadate peptide 20 12 '' +6CO 6CO '' NON-POLYMER 83 48 '' +6CQ 6CQ '' NON-POLYMER 86 49 '' +6KI 6KI Co-octaethylporphyrin NON-POLYMER 84 40 '' +6ML 6ML 6ml NON-POLYMER 1 1 '.' +6ZJ 6ZJ 'Iron(III) dicitrate' NON-POLYMER 34 26 '' +72B 72B '' NON-POLYMER 69 40 '' +76R 76R '' NON-POLYMER 80 48 '' +7BU 7BU '[5,10,15,20-tetrakis(trifluoromethyl)porphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]zinc' NON-POLYMER 48 40 '' +7G4 7G4 ruthenocene NON-POLYMER 20 10 '' +7KI 7KI 'Co-5-octaethyloxaporphyrinium cation' NON-POLYMER 83 40 '' +7MT 7MT Tb-Xo4 NON-POLYMER 52 29 '' +7OH 7OH Fe-Tetra(4-pyridyl)porphyrin NON-POLYMER 72 48 '' +7PR 7PR 'praseodymium triacetate' NON-POLYMER 21 12 '' +7Q8 7Q8 '' NON-POLYMER 32 19 '' +82N 82N 'NICKEL IRON CLSUTER WITH CYANIDE BOUND' NON-POLYMER 6 6 '' +83L 83L '10,20-Diphenyl-5,15-diaza-porphyrin containing FE' NON-POLYMER 54 36 '' +84A 84A p-(5-ferrocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide NON-POLYMER 41 25 '' +85L 85L '[[(2~{R})-2-azanyl-3-oxidanylidene-propyl]-(chloranylaurio)sulfanuidyl]-chloranyl-gold' peptide 14 8 '' +89R 89R 'fluorinated heme' NON-POLYMER 76 45 '' +8JU 8JU 8ju NON-POLYMER 1 1 '.' +8P8 8P8 8p8 NON-POLYMER 1 1 '.' +8TH 8TH '' NON-POLYMER 75 40 '' +8WV 8WV 'dichloro[(1,2,3,4,5,6-eta)-3-methyl-6-(propan-2-yl)benzene-1,2,4,5-tetrayl]osmium' NON-POLYMER 22 12 '' +8ZR 8ZR '' NON-POLYMER 29 15 '' +9D7 9D7 '[4-(15-phenylporphyrin-5-yl-kappa~4~N~21~,N~22~,N~23~,N~24~)benzoato(2-)]zinc' NON-POLYMER 58 39 '' +9QQ 9QQ ' 6-hydroxybenzimidazolyl-norcobamide' NON-POLYMER 170 88 '' +9S8 9S8 9s8 NON-POLYMER 1 1 '.' +9SQ 9SQ '' NON-POLYMER 20 15 '' +9TH 9TH '' NON-POLYMER 69 38 '' +9ZQ 9ZQ Ru(phen)2(dppz-11,12-Me2) NON-POLYMER 82 52 '' +A6R A6R arsenoplatin-1 NON-POLYMER 19 11 '' +AOH AOH '8(1)-OH-Chlorophyll aF' NON-POLYMER 120 60 '' +AOV AOV 'ADP ORTHOVANADATE' NON-POLYMER 46 31 '' +B1R B1R '' NON-POLYMER 49 25 '' +B9F B9F '' NON-POLYMER 51 25 '' +BF8 BF8 bf8 NON-POLYMER 1 1 '.' +BJ5 BJ5 'desferrioxamine B' NON-POLYMER 84 39 '' +BJ8 BJ8 bj8 NON-POLYMER 1 1 '.' +BVQ BVQ NORPSEUDO-B12 NON-POLYMER 169 88 '' +BW9 BW9 'Chromium Protoporphyrin IX' NON-POLYMER 72 42 '' +BWU BWU 'Tetraphenylporphycene contating cobalt' NON-POLYMER 76 48 '' +CGO CGO "sodium 3,3'-(1E,1'E)-biphenyl-4,4'-diylbis(diazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate)" NON-POLYMER 68 46 '' +CJI CJI "cis-mi2-acetato-(O, O')-N-imidazyl-pentaaqua-dirhodium(II, II)" NON-POLYMER 23 13 '' +CPO CPO COPROGEN NON-POLYMER 107 54 '' +CQ4 CQ4 cq4 NON-POLYMER 1 1 '.' +CUK CUK cuk NON-POLYMER 1 1 '.' +CV0 CV0 'MESOPORPHYRIN IX CONTAINING Rh' NON-POLYMER 76 42 '' +CWO CWO ' Co(II)-substituted Wells-Dawson' NON-POLYMER 63 63 '' +CX3 CX3 '' NON-POLYMER 47 25 '' +CX8 CX8 '' NON-POLYMER 46 25 '' +CZL CZL czl NON-POLYMER 1 1 '.' +D3I D3I 'octaaqua-dirhodium (II, II) fragment' NON-POLYMER 4 2 '' +D5A D5A "trans-mi2-acetato-(O, O')-N-imidazyl-pentaaqua-dirhodium(II, II)" NON-POLYMER 25 14 '' +D6N D6N d6n NON-POLYMER 1 1 '.' +DEF DEF 'DEFEROXAMINE MESYLATE FE(III) COMPLEX' NON-POLYMER 94 45 '' +DVG DVG 'Divanadate Glycerol ester' NON-POLYMER 21 11 '' +DVW DVW 'five-coordinate platinum(II) compound' NON-POLYMER 70 39 '' +E3D E3D dichloro(1,3-dimethyl-1H-benzimidazol-3-ium-2-yl)ruthenium NON-POLYMER 23 13 '' +E43 E43 e43 NON-POLYMER 1 1 '.' +EFE EFE 'ENANTIO-PYOCHELIN FE(III)' NON-POLYMER 35 21 '' +EFK EFK oxidanyl(oxidanylidene)molybdenum NON-POLYMER 3 2 '' +EQQ EQQ 'Ruthenium (bis-(tetraazaphenanthrene)) (11,12-dicyano-dipyridophenazine)' NON-POLYMER 74 54 '' +ER2 ER2 er2 NON-POLYMER 1 1 '.' +F0L F0L nickel-sirohydrochlorin NON-POLYMER 98 62 '' +F0X F0X cobalt-sirohydrochlorin NON-POLYMER 98 62 '' +F3I F3I "(mi2-acetato-O, O')-hexaaquo-dirhodium (II)" NON-POLYMER 20 10 '' +F3K F3K 'Ruthenium (bis-(tetraazaphenanthrene)) (11-bromo-dipyridophenazine)' NON-POLYMER 72 51 '' +F5I F5I "cis-bis(mi2-acetato-O, O')-tetraaquo-dirhodium(II)" NON-POLYMER 24 12 '' +F5T F5T "cis-bis(mi2-acetato-O, O')-(mi2-trifluoroacetato-O, O')-diaquo-dirhodium (II)" NON-POLYMER 28 17 '' +F6C F6C 'Chlorophyll F' NON-POLYMER 133 65 '' +FCE FCE FERRICHROME NON-POLYMER 90 48 '' +FFE FFE '[bis(oxidanyl)-[tetrakis(oxidanyl)ferriooxy]ferrio]oxy-pentakis(oxidanyl)iron' NON-POLYMER 24 13 '' +FS0 FS0 'FE2/S3 CLUSTER' NON-POLYMER 4 3 '' +FS5 FS5 'IRON/SULFUR PENTA-SULFIDE CONNECTED CLUSTERS' NON-POLYMER 13 13 '' +FTQ FTQ bis(1-butyl-3-methyl-imidazol-3-ium-2-yl)gold NON-POLYMER 48 20 '' +FU8 FU8 'dicarbonyl[bis(cyanide-kappaC)]-mu-(ethanethiolatato-1kappaS:2kappaS)-mu-(ox omethylidene)diiron(2+)' NON-POLYMER 18 14 '' +FV1 FV1 'dihydroxy{[(2R,3S)-3-methyloxiran-2-yl]phosphonato-kappaO}oxovanadium' NON-POLYMER 18 11 '' +FV2 FV2 fv2 NON-POLYMER 1 1 '.' +G9R G9R 'CHLOROPHYLL D ISOMER' NON-POLYMER 134 64 '' +GAK GAK gak NON-POLYMER 1 1 '.' +GB0 GB0 "Bacteriochlorophyll g'" NON-POLYMER 117 59 '' +GBF GBF 'Bacteriochlorophyll g' NON-POLYMER 117 59 '' +GIX GIX 'PROTOPORPHYRIN IX CONTAINING GA' NON-POLYMER 72 42 '' +GMV GMV "GUANOSINE-5'-PHOSPHOVANADATE" NON-POLYMER 44 28 '' +GWN GWN 'Mo8 cluster' NON-POLYMER 43 28 '' +GWQ GWQ 'Ruthenium (bis-(phenanthroline)) (11-cyano-dipyridophenazine)' NON-POLYMER 77 52 '' +GWW GWW pentakis(oxidanyl)molybdenum NON-POLYMER 10 5 '' +GXW GXW 'Cu(II)-substituted Wells-Dawson' NON-POLYMER 63 63 '' +GXZ GXZ 'Ni(II)-substituted Wells-Dawson' NON-POLYMER 63 63 '' +H1Q H1Q 'adenosine divanadate' NON-POLYMER 39 26 '' +H1T H1T h1t NON-POLYMER 1 1 '.' +H1W H1W pentakis(oxidanyl)vanadium NON-POLYMER 10 5 '' +H57 H57 '(3alpha)-[({2-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]ethyl}amino)methyl]ferrocene' NON-POLYMER 48 22 '' +H58 H58 '(3alpha)-[3-({2-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]ethyl}amino)propyl]ferrocene' NON-POLYMER 54 24 '' +H79 H79 '' NON-POLYMER 50 26 '' +HBF HBF 'ferrocene homobiotin derivative' NON-POLYMER 51 25 '' +HDE HDE 'CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE 17R, 18S' NON-POLYMER 78 43 '' +HFW HFW 'Dawson-type polyoxometalate' NON-POLYMER 63 63 '' +HIR HIR 'methyliridium(III) mesoporphyrin' NON-POLYMER 74 44 '' +HNN HNN 'PORPHYCENE CONTAINING MN' NON-POLYMER 76 42 '' +HP5 HP5 'Peroxidized Heme Form 2' NON-POLYMER 74 44 '' +HRU HRU '' NON-POLYMER 36 14 '' +HWS HWS COPROGEN NON-POLYMER 107 54 '' +I2A I2A Hydroxocobalamin NON-POLYMER 178 91 '' +I3Y I3Y '' NON-POLYMER 21 13 '' +I6K I6K '2,4,6-tris (2-pyrimidyl)-1,3,5-triazine gold(III) complex' NON-POLYMER 34 25 '' +IC4 IC4 '' NON-POLYMER 30 17 '' +ICE ICE ice NON-POLYMER 1 1 '.' +ICG ICG icg NON-POLYMER 1 1 '.' +ICH ICH ich NON-POLYMER 1 1 '.' +ICZ ICZ icz NON-POLYMER 1 1 '.' +IRQ IRQ '' NON-POLYMER 73 48 '' +ISW ISW '' NON-POLYMER 72 42 '' +J0K J0K '' NON-POLYMER 62 33 '' +J0N J0N '' NON-POLYMER 61 32 '' +J1R J1R '(1R,19R) cobalt tetradehydrocorrin' NON-POLYMER 76 41 '' +J1S J1S '(1S,19S) cobalt tetradehydrocorrin' NON-POLYMER 76 41 '' +J2O J2O '11-methyl-2-oxa-4-thia-6,7-diaza-3$l^{3}-auratricyclo[7.4.0.0^{3,7}]trideca-1(13),5,9,11-tetraen-5-amine' NON-POLYMER 24 14 '' +J52 J52 dicyano-(oxidaniumylidynemethylnickelio)-(oxidanylidenemethylidene)iron NON-POLYMER 8 8 '' +J7N J7N '2,2,4-tris(oxidanyl)-1,3-dioxa-2$l^{4},4$l^{3}-dimolybdacyclobutane' NON-POLYMER 8 5 '' +J7Q J7Q '' NON-POLYMER 27 26 '' +J7T J7T j7t NON-POLYMER 1 1 '.' +J7U J7U chromium-5,10,15,20-tetraphenylporphyrin NON-POLYMER 76 48 '' +J7X J7X Mn-5,10,15,20-Tetraphenylporphyrin NON-POLYMER 76 48 '' +J83 J83 'Co-5,10,15,20-Tetraphenylporphyrin ' NON-POLYMER 76 48 '' +J85 J85 '' NON-POLYMER 14 11 '' +J8B J8B j8b NON-POLYMER 1 1 '.' +J8E J8E '' NON-POLYMER 12 10 '' +JCT JCT 'biotinylated ruthenium cyclopentadienide' NON-POLYMER 73 40 '' +JGH JGH '1:2 Ce-substituted Keggin' NON-POLYMER 80 80 '' +JI6 JI6 '' NON-POLYMER 27 16 '' +JR3 JR3 '' NON-POLYMER 63 35 '' +JSC JSC '' NON-POLYMER 54 31 '' +JSD JSD '' NON-POLYMER 53 28 '' +JSE JSE '' NON-POLYMER 55 31 '' +K7E K7E 'sulfanyl-(tricuprio-$l^{4}-sulfanyl)copper' NON-POLYMER 3 2 '' +K93 K93 '' NON-POLYMER 52 29 '' +KBW KBW Re4(mu3-OH)4(CO)12 NON-POLYMER 28 28 '' +KC1 KC1 'Chlorophyll c1' NON-POLYMER 74 44 '' +KC2 KC2 'Chlorophyll c2' NON-POLYMER 72 44 '' +KCO KCO ' Co-substituted beta-Keggin' NON-POLYMER 39 39 '' +KHK KHK 'Ruthenium (bis-(phenanthroline)) (11-nitro-dipyridophenazine)' NON-POLYMER 78 53 '' +KHN KHN 'Ruthenium (bis-(phenanthroline)) (10-nitro-dipyridophenazine)' NON-POLYMER 78 53 '' +KK5 KK5 'Zn-substituted alpha-Keggin' NON-POLYMER 40 40 '' +KL2 KL2 "adenosine-2',3'-vanadate" NON-POLYMER 36 22 '' +KM3 KM3 '' NON-POLYMER 71 35 '' +KQB KQB 'trifluoromagnesate monohydrate' NON-POLYMER 6 4 '' +L2D L2D '' NON-POLYMER 56 30 '' +L2M L2M '' NON-POLYMER 54 27 '' +L4D L4D '' NON-POLYMER 44 23 '' +L8W L8W ' (+)-JD1' NON-POLYMER 63 37 '' +LFH LFH '' NON-POLYMER 21 16 '' +LHW LHW 'MO(10)-O(35) Cluster' NON-POLYMER 51 35 '' +LJB LJB 'MO(8)-O(26) Cluster' NON-POLYMER 41 26 '' +LPJ LPJ lpj NON-POLYMER 1 1 '.' +LVQ LVQ 'octa-anionic calixarene' NON-POLYMER 103 68 '' +M6O M6O 'lauric acid functionalized hexamolybdoaluminate' NON-POLYMER 72 42 '' +MD9 MD9 'Magnesium deuteroporphyrin IX' NON-POLYMER 64 38 '' +MHX MHX 'Binuclear [FeFe], di(thiomethyl)amine, carbon monoxide, cyanide cluster (-CO form)' NON-POLYMER 22 17 '' +MI9 MI9 'Oxomolybdenum Mesoporphyrin IX' NON-POLYMER 77 43 '' +MKO MKO '' NON-POLYMER 30 20 '' +MM2 MM2 "1,1'-[1,4-PHENYLENEBIS(METHYLENE)]BIS[1,4,8,11-TETRAAZA-CYCLOTETRADECANE]CU(II)2" NON-POLYMER 90 36 '' +MNW MNW '8,8,8,8-tetrakis($l^{1}-oxidanyl)-2-methyl-3,7,9-trioxa-8$l^{6}-vanadabicyclo[4.3.0]nona-1,5-diene' NON-POLYMER 22 13 '' +MQP MQP '[5,10,15,20-tetraphenylporphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]iron' NON-POLYMER 76 48 '' +MSK MSK msk NON-POLYMER 1 1 '.' +N2N N2N '' NON-POLYMER 70 39 '' +N2R N2R '' NON-POLYMER 70 39 '' +N2S N2S '' NON-POLYMER 69 38 '' +N7H N7H 'DELTA-MESO NITROHEME' NON-POLYMER 74 45 '' +NOF NOF '' NON-POLYMER 90 45 '' +NT3 NT3 'Nitroprusside ion' NON-POLYMER 12 12 '' +NUI NUI '' NON-POLYMER 116 64 '' +NWS NWS Moco-AMP NON-POLYMER 73 49 '' +NYN NYN '' NON-POLYMER 29 13 '' +O39 O39 '' NON-POLYMER 98 58 '' +O3L O3L '' NON-POLYMER 86 50 '' +O6T O6T 'biotC4-1 cofactor' NON-POLYMER 80 43 '' +OBL OBL 5-Methoxybenzimidazolyl-norcobamide NON-POLYMER 173 89 '' +OBV OBV 12,18-DIDECARBOXY-SIROHEME NON-POLYMER 94 56 '' +OE9 OE9 '' NON-POLYMER 81 45 '' +OER OER oer NON-POLYMER 1 1 '.' +OL5 OL5 N-biotin-C-Co4(mu3-O)4(OAc)(Py)3(H2O)3-beta-alanine NON-POLYMER 90 50 '' +OLS OLS N-biotin-C-Co4(mu3-O)4(Py)4(H2O)4-beta-alanine NON-POLYMER 94 53 '' +ORS ORS 'dichloro[(1,2,3,4,5-eta)-pentamethylcyclopentadienyl]rhodium' NON-POLYMER 27 12 '' +OS1 OS1 'Ruthenium octasporine' NON-POLYMER 50 34 '' +OSV OSV 'RUTHENIUM OCTASPORINE 4' NON-POLYMER 69 39 '' +OT1 OT1 '' NON-POLYMER 47 22 '' +P4J P4J '' NON-POLYMER 41 32 '' +PK8 PK8 '9-oxa-7-thia-1-azonia-8$l^{2}-zincabicyclo[4.3.0]nona-1,3,5-triene' NON-POLYMER 12 8 '' +PT9 PT9 '[Pt(H2bapbpy)] platinum' NON-POLYMER 42 26 '' +PW9 PW9 'Trilacunary Keggin' NON-POLYMER 35 35 '' +Q46 Q46 'Fe4 H S5' NON-POLYMER 6 5 '' +Q61 Q61 "guanosine-5'-monophosphate-2',3'-vanadate" NON-POLYMER 36 26 '' +QEB QEB qeb NON-POLYMER 1 1 '.' +QFY QFY '' NON-POLYMER 65 33 '' +QG1 QG1 '' NON-POLYMER 65 33 '' +QG4 QG4 '' NON-POLYMER 69 36 '' +QHL QHL 'delta-[Ru(tap2-dppz-CN)]2+' NON-POLYMER 73 52 '' +QXM QXM (5R,6Z)-5-(hydroperoxy-kappaO)-5-(hydroxy-kappaO)-6-iminocyclohexa-1,3-diene-1-carboxylato(2-)iron NON-POLYMER 17 13 '' +R1N R1N '' NON-POLYMER 47 22 '' +R2I R2I '' NON-POLYMER 37 23 '' +R2K R2K (3-oxidanylidene-3-sodiooxy-propanoyl)oxysodium NON-POLYMER 9 7 '' +R2R R2R 'ruthenium(6+) azanide pentaamino(oxido)ruthenium (1/4/2)' NON-POLYMER 44 16 '' +R3H R3H tetrakis(oxidanyl)titanium NON-POLYMER 8 4 '' +R5N R5N 'Ni-substituted Keggin silicotungstate' NON-POLYMER 40 40 '' +R5Q R5Q 'Co-substituted Keggin silicotungstate' NON-POLYMER 40 40 '' +R9H R9H 'Anderson-Evans polyoxometalate (biotin-functionalised)' NON-POLYMER 106 64 '' +RBN RBN 'Benzeneruthenium(II) chloride' NON-POLYMER 14 8 '' +RCZ RCZ 'Ru(TAP)2(Cl-dppz) complex' NON-POLYMER 72 51 '' +RHE RHE rhe NON-POLYMER 1 1 '.' +RJU RJU 'Mn-Mo(6)-N(2)-O(24)-C(8) cluster' NON-POLYMER 50 34 '' +RKF RKF '' NON-POLYMER 72 52 '' +RKL RKL 'Ru(tap)2(dppz) complex' NON-POLYMER 72 50 '' +RKM RKM '' NON-POLYMER 75 51 '' +RKP RKP 'Lambda-Ru(phen)2(dppz) complex' NON-POLYMER 76 50 '' +RML RML '' NON-POLYMER 78 52 '' +RMO RMO '[arsenothionito(2-)-kappa~2~O,S](oxo)molybdenum' NON-POLYMER 6 5 '' +RPS RPS 'PHTALIMIDE-RUTHENIUM COMPLEX' NON-POLYMER 47 28 '' +RQM RQM rqm NON-POLYMER 1 1 '.' +RR2 RR2 '' NON-POLYMER 150 100 '' +RSW RSW '' NON-POLYMER 48 33 '' +RU3 RU3 'ruthenium(6+) formate azanide tetraamino(formato-kappaO)oxidoruthenate(1-) (1/1/4/1)' NON-POLYMER 33 15 '' +RUD RUD '[ethane6-3-(p-tolyl)propanoic acid]Ru(1,3,5-triaza-7-phosphaadamantane)Cl2' NON-POLYMER 47 24 '' +RUQ RUQ '(dicuprio-$l^{3}-sulfanyl)-sulfanyl-copper' NON-POLYMER 3 2 '' +S18 S18 '' NON-POLYMER 74 38 '' +S31 S31 '' NON-POLYMER 78 40 '' +S32 S32 '' NON-POLYMER 75 37 '' +S5T S5T 'Monolacunary Keggin (STA)' NON-POLYMER 40 40 '' +SF0 SF0 '' NON-POLYMER 178 90 '' +SFS SFS sfs NON-POLYMER 1 1 '.' +SI4 SI4 '[CuII(biot-pr-dpea)]2+' NON-POLYMER 74 36 '' +SI7 SI7 '' NON-POLYMER 72 36 '' +SI8 SI8 '' NON-POLYMER 74 37 '' +SI9 SI9 '[CuII(biot-bu-dpea)]2+' NON-POLYMER 77 37 '' +SIR SIR 'COBALT SIROHYDROCHLORIN' NON-POLYMER 98 62 '' +SIW SIW 'Keggin (STA)' NON-POLYMER 41 41 '' +SKZ SKZ '[2-(hydroxy-kappaO)-4-[(3-{(hydroxy-kappaO)[1-(hydroxy-kappaO)ethenyl]amino}propyl)amino]-2-{2-[(3-{(hydroxy-kappaO)[1-(hydroxy-kappaO)ethenyl]amino}propyl)amino]-2-oxoethyl}-4-oxobutanoato(6-)-kappaO]iron' NON-POLYMER 51 29 '' +SMU SMU '[5,15-diphenylporphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]manganese' NON-POLYMER 56 36 '' +SNF SNF '(N1E, N2E)-N1, N2-bis(pyridine-2-ylmethylene)propane-1,2-diamine, nickel(II) salt' NON-POLYMER 35 19 '' +SRX SRX '' NON-POLYMER 73 39 '' +T2N T2N t2n NON-POLYMER 1 1 '.' +T7K T7K 'neutral Yb(III)-caged complex' NON-POLYMER 61 32 '' +T7R T7R 'tungsten cofactor' NON-POLYMER 70 50 '' +TDJ TDJ '' NON-POLYMER 51 31 '' +TMV TMV THIAMINE-PHOSPHOVANADATE NON-POLYMER 46 26 '' +TZ6 TZ6 '' NON-POLYMER 43 25 '' +U0J U0J '{(2R)-1-[(anthracen-9-yl)methyl]-3-methyl-2,3-dihydro-1H-imidazol-2-yl}(dichloro)ruthenium' NON-POLYMER 39 23 '' +U5J U5J '[(2R)-3-{[2-(carboxymethoxy)benzene-1-carbonyl]amino}-2-methoxypropyl](hydroxy)mercury' NON-POLYMER 36 20 '' +U7U U7U 'Mn-Mo(6)-O(24)-C(10) cluster' NON-POLYMER 52 34 '' +U8G U8G '' NON-POLYMER 44 21 '' +UFF UFF uff NON-POLYMER 1 1 '.' +UFW UFW '' NON-POLYMER 83 40 '' +UJI UJI tetrakis(oxidanyl)antimony NON-POLYMER 8 4 '' +USN USN 'Dimethylated-F430 cofactor' NON-POLYMER 113 63 '' +UWE UWE '$l^{3}-oxidanylidynemethylnickel' NON-POLYMER 2 2 '' +V4A V4A 'Platinum(II) bis[3-(pyridin-2-yl)-[1,2,4]triazolo[4,3-a]pyridine]' NON-POLYMER 46 30 '' +V70 V70 'ruthenium polypyridyl complex (delta enantiomer)' NON-POLYMER 68 44 '' +VER VER IRON-OCTAETHYLPORPHYRIN NON-POLYMER 63 37 '' +VHR VHR 'Binuclear [FeFe], di(thiomethyl)amine, carbon monoxide, cyanide cluster (-CN form)' NON-POLYMER 22 17 '' +VJL VJL 'Co-linked Tetra-amido macrocyclic ligand' NON-POLYMER 80 43 '' +VKZ VKZ '' NON-POLYMER 63 33 '' +VL2 VL2 '' NON-POLYMER 63 35 '' +VN3 VN3 vn3 NON-POLYMER 1 1 '.' +VOV VOV 'harderoheme (III)' NON-POLYMER 76 45 '' +VPC VPC 'Phthalocyanine containing GA' NON-POLYMER 56 40 '' +VQ8 VQ8 vq8 NON-POLYMER 1 1 '.' +VSU VSU 'tris-[(1-methyl-2-ethyl-3-hydroxy-4(1H)-pyridinone)]-V(V)3O7' NON-POLYMER 70 40 '' +VTU VTU 'bis-[(1-methyl-2-ethyl-3-hydroxy-4(1H)-pyridinone)]-V(IV)O2' NON-POLYMER 44 24 '' +VV2 VV2 vv2 NON-POLYMER 1 1 '.' +VV6 VV6 '' NON-POLYMER 29 17 '' +VVB VVB bis(oxidanyl)vanadium NON-POLYMER 4 2 '' +VVO VVO vvo NON-POLYMER 1 1 '.' +VVU VVU 'dirhodium (II) tetraacetate' NON-POLYMER 32 16 '' +WCO WCO 'Co-substituted alpha-Keggin' NON-POLYMER 40 40 '' +WNI WNI 'Ni-substituted alpha-Keggin' NON-POLYMER 40 40 '' +WPC WPC '[29H,31H-phthalocyaninato(2-)-kappa~4~N~29~,N~30~,N~31~,N~32~]iron' NON-POLYMER 56 40 '' +WRK WRK '' NON-POLYMER 91 52 '' +WUF WUF '' NON-POLYMER 86 49 '' +WUP WUP '5,15-Diphenylporphyrin containing FE' NON-POLYMER 56 36 '' +WVP WVP '5,15-Bisethynyl-10,20-diphenylporphyrin containing FE' NON-POLYMER 60 40 '' +WXP WXP '5,10,15-Triphenylporphyrin cpntaining FE' NON-POLYMER 66 42 '' +WYP WYP '5-Ethynyl-10,20-diphenylporphyrin containing FE' NON-POLYMER 58 38 '' +WZN WZN '' NON-POLYMER 111 64 '' +X0E X0E '' NON-POLYMER 111 64 '' +X1C X1C '' NON-POLYMER 94 56 '' +X1I X1I '' NON-POLYMER 97 60 '' +X1O X1O '' NON-POLYMER 82 52 '' +X2B X2B '' NON-POLYMER 108 65 '' +X2Q X2Q '' NON-POLYMER 100 62 '' +X4E X4E '' NON-POLYMER 100 62 '' +X8P X8P '' NON-POLYMER 132 70 '' +X8S X8S '' NON-POLYMER 116 62 '' +XAX XAX '' NON-POLYMER 38 27 '' +XCO XCO 'Co-substituted beta-Keggin' NON-POLYMER 40 40 '' +XCU XCU 'Cu-substituted alpha-Keggin' NON-POLYMER 40 40 '' +YJT YJT '' NON-POLYMER 35 23 '' +YMQ YMQ '' NON-POLYMER 51 27 '' +YWV YWV '[Ru2(DPhF)(Formate)]' NON-POLYMER 32 18 '' +ZJK ZJK '' NON-POLYMER 61 34 '' +ZJO ZJO '1-oxidanyl-2,4,6,8-tetraphenyl-2,4,6,8-tetraza-1$l^{4},5$l^{3}-diruthenabicyclo[3.3.0]octane' NON-POLYMER 56 31 '' +ZKG ZKG 'ZIRCONIUM(IV) PHOSPHOTUNGSTATE KEGGIN' NON-POLYMER 40 40 '' +ZKP ZKP 'FE3-S4 methylated cluster' NON-POLYMER 8 5 '' +ZND ZND 'Zinc (II) Deuteroporphyrin IX' NON-POLYMER 64 38 '' +ZQ2 ZQ2 "[Ru2(N,N'-bis(4-fluorophenyl)formamidinate)(1,1-ethanediol)" NON-POLYMER 35 19 '' +ZWH ZWH "[Ru2Cl(N,N'-bis(4-fluorophenyl)formamidinate)(1,1-ethanediol)(succinic acid)2]" NON-POLYMER 61 35 '' +ZXE ZXE 'Ru2(DPhF)(CO3)2(Formate) ' NON-POLYMER 40 26 '' +07D 07D 'Trans-Geranyl BACTERIOCHLOROPHYLL A' NON-POLYMER 129 65 '' +0K8 0K8 'Ruthenium bis-(phenanthroline) 12,17-dihydro-naphthodipyridophenazine-12,17-dione' NON-POLYMER 88 60 '' +2FJ 2FJ '' NON-POLYMER 122 78 '' +35L 35L 'IRON/SULFUR CLUSTER' NON-POLYMER 4 0 '' +3UQ 3UQ '[(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,4a,8a-eta)-naphthalene]ruthenium(1+)' NON-POLYMER 28 15 '' +402 402 '' NON-POLYMER 20 15 '' +5L1 5L1 '' NON-POLYMER 62 38 '' +61C 61C 'platinum(4+) chloride azanide [2-(9H-carbazol-9-yl)ethyl]azanide (1:1:2:1)' NON-POLYMER 36 19 '' +6B6 6B6 'platinum(4+) tetrahydroxide' NON-POLYMER 8 4 '' +6M0 6M0 'MO(6)-O(26) Cluster' NON-POLYMER 42 26 '' +6O0 6O0 (1-butyl-3-methyl-1,3-dihydro-2H-imidazol-2-ylidene)(chloro)gold NON-POLYMER 25 11 '' +6SG 6SG 'S-[N-(ferrocenylmethyl)carbamoylmethyl]-glutathione' NON-POLYMER 64 35 '' +6WF 6WF '' NON-POLYMER 40 22 '' +72I 72I tetraiodomercurate(2-) NON-POLYMER 4 0 '' +7GE 7GE 'pentakis(chloranyl)-(1~{H}-indazol-2-ium-2-yl)ruthenium(1-)' NON-POLYMER 20 14 '' +9F0 9F0 '' NON-POLYMER 121 58 '' +9QB 9QB chloranyl-bis(oxidaniumyl)-tris(oxidaniumylidynemethyl)ruthenium NON-POLYMER 13 9 '' +9RD 9RD (cyclohex-1-ene-1,2-diamine)platinum(2+) NON-POLYMER 20 8 '' +9RU 9RU '' NON-POLYMER 82 41 '' +9UX 9UX dioxo(di-mu-sulfide)dimolybdenum NON-POLYMER 4 0 '' +A1ADT A1ADT '' NON-POLYMER 74 43 '' +A1H58 A1H58 azanyl-chloranyl-(2-methylpyridin-1-ium-1-yl)platinum NON-POLYMER 18 9 '' +A1H8D A1H8D 'Polyoxidovanadate complex' NON-POLYMER 33 0 '' +A1ICR A1ICR 'Polyoxidovanadate complex' NON-POLYMER 51 0 '' +A1LZM A1LZM 'Trans-Geranyl Bacteriochlorophyll B' NON-POLYMER 135 65 '' +A1LZQ A1LZQ 'Trans-Geranyl 8-vinyl-bacteriochlorophyll B' NON-POLYMER 135 65 '' +AIV AIV hydroxy(oxo)bis(pyridine-2-carboxylato-kappa~2~N,O)vanadium(3+) NON-POLYMER 29 20 '' +AUZ AUZ "bis(m2-Oxo)-bis(2-methyl-2,2'-bipyridine)-di-gold(iii)" NON-POLYMER 54 30 '' +B6F B6F '' NON-POLYMER 79 41 '' +CFN CFN 'FE(7)-MO-S(9)-N CLUSTER' NON-POLYMER 10 0 '' +CVC CVC '' NON-POLYMER 35 23 '' +D0X D0X '[Ru(eta(6)-p-cymene)Cl-2(pta)' NON-POLYMER 42 20 '' +D1O D1O "tri-(mi2-acetato-(O, O')-diaqua-dirhodium(II, II)" NON-POLYMER 28 14 '' +D7Z D7Z PtCl2(1(R),2(R)-DACH) NON-POLYMER 22 10 '' +DW5 DW5 'five-coordinate platinum(II) compound' NON-POLYMER 34 19 '' +E5O E5O '' NON-POLYMER 33 17 '' +EL9 EL9 'cyclometalated-carbene platinum(II) complex' NON-POLYMER 41 26 '' +G2O G2O 'Chlorophyll A ester' NON-POLYMER 134 64 '' +GCR GCR GALLICHROME NON-POLYMER 94 50 '' +GS0 GS0 'Bacteriochlorophyll A isomer' NON-POLYMER 139 65 '' +GUH GUH 'Mo6 cluster' NON-POLYMER 46 26 '' +GX2 GX2 'Mo14O47 cluster' NON-POLYMER 64 47 '' +H9C H9C Bis(1,10-phenanthroline)platinum(II) NON-POLYMER 44 28 '' +I4O I4O 'Histidine oxo-vanadium complex' peptide 23 15 '' +I83 I83 bis(chloranyl)-(dimethylamino)-(methylamino)platinum NON-POLYMER 17 7 '' +IHW IHW 'tungstate cluster' NON-POLYMER 58 0 '' +IMF IMF 'TETRA(IMIDAZOLE)DIAQUACOPPER (I)' NON-POLYMER 42 22 '' +IR0 IR0 'P8W48O184 polyoxometalate' NON-POLYMER 192 192 '' +IV9 IV9 '' NON-POLYMER 26 0 '' +IWL IWL 'W11-O35 cluster' NON-POLYMER 35 0 '' +IWO IWO 'W8-O26 cluster' NON-POLYMER 26 0 '' +IWZ IWZ 'W10-O37 cluster' NON-POLYMER 37 0 '' +IX3 IX3 'W3-O10 cluster' NON-POLYMER 10 0 '' +J70 J70 'Pt(diethylenetriamine)(2-(pyridin-4-ylmethyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone)' NON-POLYMER 58 34 '' +JQJ JQJ 'Polyoxidovanadate complex' NON-POLYMER 54 0 '' +JR8 JR8 '' NON-POLYMER 65 34 '' +JSU JSU '' NON-POLYMER 62 30 '' +KKC KKC '' NON-POLYMER 73 48 '' +KSB KSB 'lambda-[Ru(tap2-dppz-CN)]2+' NON-POLYMER 73 52 '' +LN8 LN8 Kiteplatin NON-POLYMER 24 10 '' +N2W N2W '' NON-POLYMER 69 38 '' +O1N O1N dichlorido(1,3-dimethylbenzimidazol-2-ylidene)(eta6-p-cymene)osmium(II) NON-POLYMER 47 23 '' +O7Q O7Q 'biotC5-1 cofactor' NON-POLYMER 83 44 '' +ODU ODU tetranitro-nitroso-oxidanyl-ruthenium(2-) NON-POLYMER 16 15 '' +OL4 OL4 N-biotin-C-Co4(mu3-O)4(Py)3(H2O)4-beta-alanine NON-POLYMER 83 47 '' +PT7 PT7 'chloro[2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~](triphenyl-lambda~5~-phosphanyl)platinum(2+)' NON-POLYMER 55 32 '' +Q3Z Q3Z 'Pt(NH3)2(2-(pyridin-4-ylmethyl)benzo-[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone)' NON-POLYMER 46 29 '' +QLT QLT 'Triethyltin bromide' NON-POLYMER 22 7 '' +R2U R2U 'Ru2-(OH)6 cluster' NON-POLYMER 12 6 '' +R3D R3D 'Ru2-(OH)8 cluster' NON-POLYMER 16 8 '' +R6U R6U (1,3-dimethylimidazol-1-ium-2-yl)-tris(oxidanyl)ruthenium NON-POLYMER 21 10 '' +RCS RCS 'triscarbonyl-cyclopentadienyl-carboxy-4-aminomethylbenzene-sulfonamide rhenium(I)' NON-POLYMER 38 25 '' +REJ REJ 'Tricarbonyl (L-serine) rhenium(I)' NON-POLYMER 19 13 '' +RIR RIR '[(1,2,3,4,5-Eta)-1,2,3,4,5-Pentamethylcyclopentadienyl]iridium(III)' NON-POLYMER 25 10 '' +RLB RLB 'Lambda-[Ru(bpy)2dppz]2+' NON-POLYMER 72 46 '' +RRE RRE 'fac-tricarbonyl-triaqua rhenium(I)' NON-POLYMER 9 9 '' +RUH RUH (ethane6-5,8,9,10-tetrahydroanthracene)Ru(II)(ethylene-diamine)Cl NON-POLYMER 41 19 '' +RUL RUL '' NON-POLYMER 122 78 '' +SFL SFL 'Scandium Tetrafluoride' NON-POLYMER 4 0 '' +SIK SIK 'Bis-biotinylated Iron-porphyrin' NON-POLYMER 132 76 '' +SQ1 SQ1 '' NON-POLYMER 71 35 '' +SVP SVP '' NON-POLYMER 83 37 '' +T8K T8K '' NON-POLYMER 43 24 '' +T9L T9L (1,3-dimethylimidazol-1-ium-2-yl)-tetrakis(oxidanyl)ruthenium NON-POLYMER 23 11 '' +T9U T9U '(1,3-dimethyl-2~{H}-imidazol-2-yl)-oxidanyl-oxidanylidene-ruthenium' NON-POLYMER 19 9 '' +TEW TEW 6-tungstotellurate(VI) NON-POLYMER 24 0 '' +U5U U5U '' NON-POLYMER 35 20 '' +UFU UFU 'cobalt Streptavidin' NON-POLYMER 103 53 '' +UW8 UW8 '' NON-POLYMER 51 39 '' +UZC UZC "3,3'-commo-bis(1,2-dicarba-3-ferra-closo-dodecaborane)" NON-POLYMER 1 0 '' +V5A V5A "adenosine-5'-vanadate" NON-POLYMER 34 21 '' +V79 V79 '' NON-POLYMER 75 44 '' +V7F V7F 'ruthenium polypyridyl complex (lambda enantiomer)' NON-POLYMER 70 44 '' +VHL VHL 'Tricarbonyl di(imidazole) rhenium(I)' NON-POLYMER 22 16 '' +VTZ VTZ 1-methyl-2-ethyl-3-hydroxy-4(1H)-pyridinone)V(IV)O4 NON-POLYMER 25 15 '' +VW5 VW5 'dirhodium (II) oxide' NON-POLYMER 16 8 '' +WC5 WC5 'PROTOPORPHYRIN(CF3)2 CONTAINING FE' NON-POLYMER 70 46 '' +WRT WRT TbXo4-OH NON-POLYMER 62 33 '' +X5Z X5Z 'AZIDOBIS (DIMETHYLGLYOXIMATO) PYRIDINECOBALT' NON-POLYMER 50 27 '' +XTX XTX 'tris($l^{3}-oxidanylidynemethyl)manganese' NON-POLYMER 6 6 '' +YWR YWR 'K2[Ru2(DAniF)(CO3)3]' NON-POLYMER 47 31 '' +ZJZ ZJZ '' NON-POLYMER 32 20 '' +ZN0 ZN0 'Triethyltin chloride' NON-POLYMER 22 7 '' +ZN5 ZN5 'Dimethyltin dibromide' NON-POLYMER 10 4 '' +ZN6 ZN6 'Diethyltin dichloride' NON-POLYMER 16 6 '' +ZN7 ZN7 'DIETHYLLEAD DIBROMIDE' NON-POLYMER 16 6 '' +ZN8 ZN8 'Trimethyltin chloride' NON-POLYMER 13 4 '' +ZN9 ZN9 'Trimethyllead bromide' NON-POLYMER 13 4 '' +ZRW ZRW W-Zr-cluster NON-POLYMER 63 63 '' +ZWL ZWL '[Ru2(DPhF)(Formate)(CO3)]' NON-POLYMER 36 22 '' +ZWO ZWO Ru2(DPhF)(CO3)3 NON-POLYMER 39 27 '' data_deriv_list loop_ @@ -35955,8 +36401,8 @@ pyr-ASN . DEL-O1 pyranose ASN DEL-HD22 peptide bond_pyr-C1_=_ASN-ND2 ZN-CYS ZN . NON-POLYMER CYS CYSmod1 peptide bond_ZN_=_CYS-SG ZN-HISND ZN . NON-POLYMER HIS DEL-HD1 peptide bond_ZN_=_HIS-ND1 ZN-HISNE ZN . NON-POLYMER HIS DEL-HE2 peptide bond_ZN_=_HIS-NE2 -HEC-CYS1 HEC HECmod1 NON-POLYMER CYS CYSmod1 peptide HEC_CAC-CYS1 -HEC-CYS2 HEC HECmod2 NON-POLYMER CYS CYSmod1 peptide HEC_CAB-CYS2 +HEC-CYS1 CYS CYSmod1 peptide HEC HECmod1 NON-POLYMER HEC_CAC-CYS1 +HEC-CYS2 CYS CYSmod1 peptide HEC HECmod2 NON-POLYMER HEC_CAB-CYS2 FE-CYS FE . NON-POLYMER CYS CYSmod1 peptide bond_FE_=_CYS-SG FE-HISND FE . NON-POLYMER HIS DEL-HD1 peptide bond_FE_=_HIS-ND1 FE-HISNE FE . NON-POLYMER HIS DEL-HE2 peptide bond_FE_=_HIS-NE2 @@ -38477,7 +38923,7 @@ _chem_link_bond.atom_id_2 _chem_link_bond.type _chem_link_bond.value_dist _chem_link_bond.value_dist_esd -HEC-CYS1 1 CAC 2 SG single 1.765 0.020 +HEC-CYS1 1 SG 2 CAC SINGLE 1.824 0.0100 loop_ _chem_link_angle.link_id @@ -38489,14 +38935,31 @@ _chem_link_angle.atom_3_comp_id _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd -HEC-CYS1 1 CAC 2 SG 2 CB 109.470 3.000 -HEC-CYS1 1 HAC 1 CAC 2 SG 109.500 3.000 -HEC-CYS1 1 CBC 1 CAC 2 SG 109.500 3.000 -HEC-CYS1 1 C3C 1 CAC 2 SG 109.500 3.000 +HEC-CYS1 1 CB 1 SG 2 CAC 101.808 3.00 +HEC-CYS1 2 C3C 2 CAC 1 SG 111.652 3.00 +HEC-CYS1 2 CBC 2 CAC 1 SG 110.252 3.00 +HEC-CYS1 1 SG 2 CAC 2 HAC 107.856 1.89 + +loop_ +_chem_link_tor.link_id +_chem_link_tor.id +_chem_link_tor.atom_1_comp_id +_chem_link_tor.atom_id_1 +_chem_link_tor.atom_2_comp_id +_chem_link_tor.atom_id_2 +_chem_link_tor.atom_3_comp_id +_chem_link_tor.atom_id_3 +_chem_link_tor.atom_4_comp_id +_chem_link_tor.atom_id_4 +_chem_link_tor.value_angle +_chem_link_tor.value_angle_esd +_chem_link_tor.period +HEC-CYS1 sp3_sp3_1 2 CBC 2 CAC 1 SG 1 CB 60.000 10.0 3 +HEC-CYS1 sp3_sp3_2 1 SG 2 CAC 2 CBC 2 HBC 60.000 10.0 3 +HEC-CYS1 sp3_sp3_3 1 CA 1 CB 1 SG 2 CAC 180.000 10.0 3 loop_ _chem_link_chir.link_id -_chem_link_chir.id _chem_link_chir.atom_centre_comp_id _chem_link_chir.atom_id_centre _chem_link_chir.atom_1_comp_id @@ -38506,7 +38969,7 @@ _chem_link_chir.atom_id_2 _chem_link_chir.atom_3_comp_id _chem_link_chir.atom_id_3 _chem_link_chir.volume_sign -HEC-CYS1 chir_04 1 CAC 1 C3C 1 CBC 2 SG both +HEC-CYS1 2 CAC 1 SG 2 C3C 2 CBC both data_link_HEC-CYS2 loop_ @@ -38518,7 +38981,7 @@ _chem_link_bond.atom_id_2 _chem_link_bond.type _chem_link_bond.value_dist _chem_link_bond.value_dist_esd -HEC-CYS2 1 CAB 2 SG single 1.765 0.020 +HEC-CYS2 1 SG 2 CAB SINGLE 1.824 0.0100 loop_ _chem_link_angle.link_id @@ -38530,14 +38993,31 @@ _chem_link_angle.atom_3_comp_id _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd -HEC-CYS2 1 CAB 2 SG 2 CB 109.470 3.000 -HEC-CYS2 1 HAB 1 CAB 2 SG 109.500 3.000 -HEC-CYS2 1 CBB 1 CAB 2 SG 109.500 3.000 -HEC-CYS2 1 C3B 1 CAB 2 SG 109.500 3.000 +HEC-CYS2 1 CB 1 SG 2 CAB 101.808 3.00 +HEC-CYS2 2 C3B 2 CAB 1 SG 111.652 3.00 +HEC-CYS2 2 CBB 2 CAB 1 SG 110.252 3.00 +HEC-CYS2 1 SG 2 CAB 2 HAB 107.856 1.89 + +loop_ +_chem_link_tor.link_id +_chem_link_tor.id +_chem_link_tor.atom_1_comp_id +_chem_link_tor.atom_id_1 +_chem_link_tor.atom_2_comp_id +_chem_link_tor.atom_id_2 +_chem_link_tor.atom_3_comp_id +_chem_link_tor.atom_id_3 +_chem_link_tor.atom_4_comp_id +_chem_link_tor.atom_id_4 +_chem_link_tor.value_angle +_chem_link_tor.value_angle_esd +_chem_link_tor.period +HEC-CYS2 sp3_sp3_1 2 CBB 2 CAB 1 SG 1 CB 60.000 10.0 3 +HEC-CYS2 sp3_sp3_2 1 SG 2 CAB 2 CBB 2 HBB 60.000 10.0 3 +HEC-CYS2 sp3_sp3_3 1 CA 1 CB 1 SG 2 CAB 180.000 10.0 3 loop_ _chem_link_chir.link_id -_chem_link_chir.id _chem_link_chir.atom_centre_comp_id _chem_link_chir.atom_id_centre _chem_link_chir.atom_1_comp_id @@ -38547,7 +39027,7 @@ _chem_link_chir.atom_id_2 _chem_link_chir.atom_3_comp_id _chem_link_chir.atom_id_3 _chem_link_chir.volume_sign -HEC-CYS2 chir_04 1 CAB 1 C3B 1 CBB 2 SG both +HEC-CYS2 2 CAB 1 SG 2 C3B 2 CBB both data_link_FE-CYS loop_ @@ -38698,6 +39178,9 @@ _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd SF41-CYS 1 FE1 2 SG 2 CB 113.470 3.000 +SF41-CYS 1 S2 1 FE1 2 SG 109.5 3.000 +SF41-CYS 1 S3 1 FE1 2 SG 109.5 3.000 +SF41-CYS 1 S4 1 FE1 2 SG 109.5 3.000 data_link_SF42-CYS loop_ @@ -38722,6 +39205,9 @@ _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd SF42-CYS 1 FE2 2 SG 2 CB 113.470 3.000 +SF42-CYS 1 S1 1 FE2 2 SG 109.5 3.000 +SF42-CYS 1 S3 1 FE2 2 SG 109.5 3.000 +SF42-CYS 1 S4 1 FE2 2 SG 109.5 3.000 data_link_SF43-CYS loop_ @@ -38746,6 +39232,9 @@ _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd SF43-CYS 1 FE3 2 SG 2 CB 113.470 3.000 +SF43-CYS 1 S1 1 FE3 2 SG 109.5 3.000 +SF43-CYS 1 S2 1 FE3 2 SG 109.5 3.000 +SF43-CYS 1 S4 1 FE3 2 SG 109.5 3.000 data_link_SF44-CYS loop_ @@ -38770,6 +39259,9 @@ _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd SF44-CYS 1 FE4 2 SG 2 CB 113.470 3.000 +SF44-CYS 1 S1 1 FE4 2 SG 109.5 3.000 +SF44-CYS 1 S2 1 FE4 2 SG 109.5 3.000 +SF44-CYS 1 S3 1 FE4 2 SG 109.5 3.000 data_link_SF31-CYS loop_ @@ -38794,6 +39286,9 @@ _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd SF31-CYS 1 FE1 2 SG 2 CB 113.470 3.000 +SF31-CYS 1 S1 1 FE1 2 SG 109.5 3.000 +SF31-CYS 1 S2 1 FE1 2 SG 109.5 3.000 +SF31-CYS 1 S3 1 FE1 2 SG 109.5 3.000 data_link_SF37-CYS loop_ @@ -38818,6 +39313,7 @@ _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd SF37-CYS 1 FE7 2 SG 2 CB 113.470 3.000 +SF37-CYS 1 S2 1 FE7 2 SG 109.5 3.000 data_link_SF33-CYS loop_ @@ -38842,6 +39338,8 @@ _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd SF33-CYS 1 FE3 2 SG 2 CB 113.470 3.000 +SF33-CYS 1 S1 1 FE3 2 SG 109.5 3.000 +SF33-CYS 1 S3 1 FE3 2 SG 109.5 3.000 data_link_SF34-CYS loop_ @@ -38866,6 +39364,8 @@ _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd SF34-CYS 1 FE4 2 SG 2 CB 113.470 3.000 +SF34-CYS 1 S2 1 FE4 2 SG 109.5 3.000 +SF34-CYS 1 S3 1 FE4 2 SG 109.5 3.000 data_link_ACYSNN loop_ @@ -40229,7 +40729,7 @@ _chem_link_bond.atom_id_2 _chem_link_bond.type _chem_link_bond.value_dist _chem_link_bond.value_dist_esd -CYS-HEMB 1 SG 2 CAB SINGLE 1.825 0.0100 +CYS-HEMB 1 SG 2 CAB SINGLE 1.824 0.0100 loop_ _chem_link_angle.link_id @@ -40241,10 +40741,10 @@ _chem_link_angle.atom_3_comp_id _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd -CYS-HEMB 1 CB 1 SG 2 CAB 101.840 1.86 -CYS-HEMB 2 C3B 2 CAB 1 SG 112.260 2.46 -CYS-HEMB 2 CBB 2 CAB 1 SG 112.239 3.00 -CYS-HEMB 1 SG 2 CAB 2 HAB 107.632 1.50 +CYS-HEMB 1 CB 1 SG 2 CAB 101.808 3.00 +CYS-HEMB 2 C3B 2 CAB 1 SG 111.652 3.00 +CYS-HEMB 2 CBB 2 CAB 1 SG 110.252 3.00 +CYS-HEMB 1 SG 2 CAB 2 HAB 107.856 1.89 loop_ _chem_link_tor.link_id @@ -40260,7 +40760,9 @@ _chem_link_tor.atom_id_4 _chem_link_tor.value_angle _chem_link_tor.value_angle_esd _chem_link_tor.period -CYS-HEMB sp3_sp3_1 2 CBB 2 CAB 1 SG 1 CB 180.000 10.00 3 +CYS-HEMB sp3_sp3_1 2 CBB 2 CAB 1 SG 1 CB 60.000 10.0 3 +CYS-HEMB sp3_sp3_2 1 SG 2 CAB 2 CBB 2 HBB 60.000 10.0 3 +CYS-HEMB sp3_sp3_3 1 CA 1 CB 1 SG 2 CAB 180.000 10.0 3 loop_ _chem_link_chir.link_id @@ -40285,7 +40787,7 @@ _chem_link_bond.atom_id_2 _chem_link_bond.type _chem_link_bond.value_dist _chem_link_bond.value_dist_esd -CYS-HEMC 1 SG 2 CAC SINGLE 1.825 0.0100 +CYS-HEMC 1 SG 2 CAC SINGLE 1.824 0.0100 loop_ _chem_link_angle.link_id @@ -40297,10 +40799,10 @@ _chem_link_angle.atom_3_comp_id _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd -CYS-HEMC 1 CB 1 SG 2 CAC 101.840 1.86 -CYS-HEMC 2 C3C 2 CAC 1 SG 112.260 2.46 -CYS-HEMC 2 CBC 2 CAC 1 SG 112.239 3.00 -CYS-HEMC 1 SG 2 CAC 2 HAC 107.632 1.50 +CYS-HEMC 1 CB 1 SG 2 CAC 101.808 3.00 +CYS-HEMC 2 C3C 2 CAC 1 SG 111.652 3.00 +CYS-HEMC 2 CBC 2 CAC 1 SG 110.252 3.00 +CYS-HEMC 1 SG 2 CAC 2 HAC 107.856 1.89 loop_ _chem_link_tor.link_id @@ -40316,7 +40818,9 @@ _chem_link_tor.atom_id_4 _chem_link_tor.value_angle _chem_link_tor.value_angle_esd _chem_link_tor.period -CYS-HEMC sp3_sp3_1 2 CBC 2 CAC 1 SG 1 CB 180.000 10.00 3 +CYS-HEMC sp3_sp3_1 2 CBC 2 CAC 1 SG 1 CB 60.000 10.0 3 +CYS-HEMC sp3_sp3_2 1 SG 2 CAC 2 CBC 2 HBC 60.000 10.0 3 +CYS-HEMC sp3_sp3_3 1 CA 1 CB 1 SG 2 CAC 180.000 10.0 3 loop_ _chem_link_chir.link_id @@ -45176,8 +45680,10 @@ _chem_mod_atom.atom_id _chem_mod_atom.new_atom_id _chem_mod_atom.new_type_symbol _chem_mod_atom.new_type_energy -_chem_mod_atom.new_partial_charge -HECmod1 change CAC . . CH1 . +_chem_mod_atom.new_charge +HECmod1 change CAC . C CH1 0 +HECmod1 change CBC . C CH3 0 +HECmod1 add . H32 H H 0 loop_ _chem_mod_bond.mod_id @@ -45189,9 +45695,12 @@ _chem_mod_bond.new_value_dist _chem_mod_bond.new_value_dist_esd _chem_mod_bond.new_value_dist_nucleus _chem_mod_bond.new_value_dist_nucleus_esd -HECmod1 change C3C CAC single 1.524 0.020 1.524 0.020 -HECmod1 change CAC HAC . 0.975 0.010 1.082 0.013 -HECmod1 change CAC CBC . 1.524 0.020 1.524 0.020 +HECmod1 change C2C C3C single 1.375 0.0200 1.375 0.0200 +HECmod1 change C3C C4C double 1.381 0.0200 1.381 0.0200 +HECmod1 change C3C CAC single 1.503 0.0100 1.503 0.0100 +HECmod1 change CAC CBC single 1.513 0.0121 1.513 0.0121 +HECmod1 change CAC HAC single 0.990 0.0200 1.092 0.0100 +HECmod1 add CBC H32 single 0.960 0.0100 1.092 0.0100 loop_ _chem_mod_angle.mod_id @@ -45201,9 +45710,30 @@ _chem_mod_angle.atom_id_2 _chem_mod_angle.atom_id_3 _chem_mod_angle.new_value_angle _chem_mod_angle.new_value_angle_esd -HECmod1 change C3C CAC HAC 108.340 3.000 -HECmod1 change C3C CAC CBC 111.000 3.000 -HECmod1 change HAC CAC CBC 108.340 3.000 +HECmod1 change C3C C4C NC 108.743 1.50 +HECmod1 change C3C CAC CBC 112.400 1.50 +HECmod1 change C3C CAC HAC 108.177 1.50 +HECmod1 change CBC CAC HAC 108.549 2.04 +HECmod1 change CAC CBC HBC 109.518 1.50 +HECmod1 change CAC CBC HBCA 109.518 1.50 +HECmod1 change HBC CBC HBCA 109.460 1.50 +HECmod1 add CAC CBC H32 109.518 1.50 +HECmod1 add HBC CBC H32 109.460 1.50 +HECmod1 add HBCA CBC H32 109.460 1.50 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.id +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +_chem_mod_tor.new_period +HECmod1 delete C3C CAC CBC HBC . . . 2 +HECmod1 change C2C C3C CAC CBC sp2_sp3_9 150.000 20.0 6 loop_ _chem_mod_plane_atom.mod_id @@ -45211,8 +45741,14 @@ _chem_mod_plane_atom.function _chem_mod_plane_atom.plane_id _chem_mod_plane_atom.atom_id _chem_mod_plane_atom.new_dist_esd -HECmod1 delete plan-8 CBC . -HECmod1 delete plan-8 HAC . +HECmod1 delete plan-12 C3C 0.020 +HECmod1 delete plan-12 CAC 0.020 +HECmod1 delete plan-12 CBC 0.020 +HECmod1 delete plan-12 HAC 0.020 +HECmod1 delete plan-13 CAC 0.020 +HECmod1 delete plan-13 CBC 0.020 +HECmod1 delete plan-13 HBC 0.020 +HECmod1 delete plan-13 HBCA 0.020 data_mod_HECmod2 loop_ @@ -45222,8 +45758,10 @@ _chem_mod_atom.atom_id _chem_mod_atom.new_atom_id _chem_mod_atom.new_type_symbol _chem_mod_atom.new_type_energy -_chem_mod_atom.new_partial_charge -HECmod2 change CAB . . CH1 . +_chem_mod_atom.new_charge +HECmod2 change CAB . C CH1 0 +HECmod2 change CBB . C CH3 0 +HECmod2 add . H31 H H 0 loop_ _chem_mod_bond.mod_id @@ -45235,9 +45773,12 @@ _chem_mod_bond.new_value_dist _chem_mod_bond.new_value_dist_esd _chem_mod_bond.new_value_dist_nucleus _chem_mod_bond.new_value_dist_nucleus_esd -HECmod2 change C3B CAB single 1.524 0.020 1.524 0.020 -HECmod2 change CAB HAB . 0.975 0.010 1.082 0.013 -HECmod2 change CAB CBB . 1.524 0.020 1.524 0.020 +HECmod2 change C2B C3B double 1.375 0.0200 1.375 0.0200 +HECmod2 change C3B C4B single 1.381 0.0200 1.381 0.0200 +HECmod2 change C3B CAB single 1.503 0.0100 1.503 0.0100 +HECmod2 change CAB CBB single 1.513 0.0121 1.513 0.0121 +HECmod2 change CAB HAB single 0.990 0.0200 1.092 0.0100 +HECmod2 add CBB H31 single 0.960 0.0100 1.092 0.0100 loop_ _chem_mod_angle.mod_id @@ -45247,9 +45788,30 @@ _chem_mod_angle.atom_id_2 _chem_mod_angle.atom_id_3 _chem_mod_angle.new_value_angle _chem_mod_angle.new_value_angle_esd -HECmod2 change C3B CAB HAB 108.340 3.000 -HECmod2 change C3B CAB CBB 111.000 3.000 -HECmod2 change HAB CAB CBB 108.340 3.000 +HECmod2 change C3B C4B NB 108.743 1.50 +HECmod2 change C3B CAB CBB 112.400 1.50 +HECmod2 change C3B CAB HAB 108.177 1.50 +HECmod2 change CBB CAB HAB 108.549 2.04 +HECmod2 change CAB CBB HBB 109.518 1.50 +HECmod2 change CAB CBB HBBA 109.518 1.50 +HECmod2 change HBB CBB HBBA 109.460 1.50 +HECmod2 add CAB CBB H31 109.518 1.50 +HECmod2 add HBB CBB H31 109.460 1.50 +HECmod2 add HBBA CBB H31 109.460 1.50 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.id +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +_chem_mod_tor.new_period +HECmod2 delete C3B CAB CBB HBB . . . 2 +HECmod2 change C2B C3B CAB CBB sp2_sp3_9 150.000 20.0 6 loop_ _chem_mod_plane_atom.mod_id @@ -45257,8 +45819,14 @@ _chem_mod_plane_atom.function _chem_mod_plane_atom.plane_id _chem_mod_plane_atom.atom_id _chem_mod_plane_atom.new_dist_esd -HECmod2 delete plan-7 CBB . -HECmod2 delete plan-7 HAB . +HECmod2 delete plan-10 C3B 0.020 +HECmod2 delete plan-10 CAB 0.020 +HECmod2 delete plan-10 CBB 0.020 +HECmod2 delete plan-10 HAB 0.020 +HECmod2 delete plan-11 CAB 0.020 +HECmod2 delete plan-11 CBB 0.020 +HECmod2 delete plan-11 HBB 0.020 +HECmod2 delete plan-11 HBBA 0.020 data_mod_02Jmod1 loop_ @@ -45971,7 +46539,7 @@ _chem_mod_atom.new_type_energy _chem_mod_atom.new_charge HEMmod2 change CAB . C CH1 0 HEMmod2 change CBB . C CH3 0 -HEMmod2 add . H33 H H . +HEMmod2 add . H31 H H 0 loop_ _chem_mod_bond.mod_id @@ -45983,10 +46551,12 @@ _chem_mod_bond.new_value_dist _chem_mod_bond.new_value_dist_esd _chem_mod_bond.new_value_dist_nucleus _chem_mod_bond.new_value_dist_nucleus_esd -HEMmod2 change C3B CAB single 1.505 0.0154 1.505 0.0154 -HEMmod2 change CAB CBB single 1.512 0.0105 1.512 0.0105 -HEMmod2 change CAB HAB single 0.975 0.010 1.082 0.013 -HEMmod2 add CBB H33 single 0.975 0.010 1.082 0.013 +HEMmod2 change C2B C3B double 1.375 0.0200 1.375 0.0200 +HEMmod2 change C3B C4B single 1.381 0.0200 1.381 0.0200 +HEMmod2 change C3B CAB single 1.503 0.0100 1.503 0.0100 +HEMmod2 change CAB CBB single 1.513 0.0121 1.513 0.0121 +HEMmod2 change CAB HAB single 0.990 0.0200 1.092 0.0100 +HEMmod2 add CBB H31 single 0.960 0.0100 1.092 0.0100 loop_ _chem_mod_angle.mod_id @@ -45996,28 +46566,30 @@ _chem_mod_angle.atom_id_2 _chem_mod_angle.atom_id_3 _chem_mod_angle.new_value_angle _chem_mod_angle.new_value_angle_esd -HEMmod2 change C3B CAB CBB 111.339 2.21 -HEMmod2 change C3B CAB HAB 108.716 1.64 -HEMmod2 change CBB CAB HAB 108.681 1.50 -HEMmod2 change CAB CBB HBBA 109.47 3.000 -HEMmod2 change CAB CBB HBB 109.47 3.000 -HEMmod2 change HBBA CBB HBB 109.47 3.000 -HEMmod2 add CAB CBB H33 109.528 1.50 -HEMmod2 add HBB CBB H33 109.399 1.50 -HEMmod2 add HBBA CBB H33 109.399 1.50 +HEMmod2 change C3B C4B NB 108.743 1.50 +HEMmod2 change C3B CAB CBB 112.400 1.50 +HEMmod2 change C3B CAB HAB 108.177 1.50 +HEMmod2 change CBB CAB HAB 108.549 2.04 +HEMmod2 change CAB CBB HBB 109.518 1.50 +HEMmod2 change CAB CBB HBBA 109.518 1.50 +HEMmod2 change HBB CBB HBBA 109.460 1.50 +HEMmod2 add CAB CBB H31 109.518 1.50 +HEMmod2 add HBB CBB H31 109.460 1.50 +HEMmod2 add HBBA CBB H31 109.460 1.50 loop_ _chem_mod_tor.mod_id _chem_mod_tor.function -_chem_mod_tor.id _chem_mod_tor.atom_id_1 _chem_mod_tor.atom_id_2 _chem_mod_tor.atom_id_3 _chem_mod_tor.atom_id_4 +_chem_mod_tor.id _chem_mod_tor.new_value_angle _chem_mod_tor.new_value_angle_esd _chem_mod_tor.new_period -HEMmod2 change sp2_sp3_new2 C2B C3B CAB CBB -90.000 10.00 6 +HEMmod2 delete C3B CAB CBB HBB . . . 2 +HEMmod2 change C2B C3B CAB CBB sp2_sp3_9 150.000 20.0 6 loop_ _chem_mod_plane_atom.mod_id @@ -46025,12 +46597,14 @@ _chem_mod_plane_atom.function _chem_mod_plane_atom.plane_id _chem_mod_plane_atom.atom_id _chem_mod_plane_atom.new_dist_esd -HEMmod2 delete plan-8 CAB 0.020 -HEMmod2 delete plan-8 C3B 0.020 -HEMmod2 delete plan-8 CBB 0.020 -HEMmod2 delete plan-8 HAB 0.020 -HEMmod2 delete plan-8 HBB 0.020 -HEMmod2 delete plan-8 HBBA 0.020 +HEMmod2 delete plan-10 C3B 0.020 +HEMmod2 delete plan-10 CAB 0.020 +HEMmod2 delete plan-10 CBB 0.020 +HEMmod2 delete plan-10 HAB 0.020 +HEMmod2 delete plan-11 CAB 0.020 +HEMmod2 delete plan-11 CBB 0.020 +HEMmod2 delete plan-11 HBB 0.020 +HEMmod2 delete plan-11 HBBA 0.020 data_mod_HEMmod3 loop_ @@ -46043,7 +46617,7 @@ _chem_mod_atom.new_type_energy _chem_mod_atom.new_charge HEMmod3 change CAC . C CH1 0 HEMmod3 change CBC . C CH3 0 -HEMmod3 add . H34 H H . +HEMmod3 add . H32 H H 0 loop_ _chem_mod_bond.mod_id @@ -46055,10 +46629,12 @@ _chem_mod_bond.new_value_dist _chem_mod_bond.new_value_dist_esd _chem_mod_bond.new_value_dist_nucleus _chem_mod_bond.new_value_dist_nucleus_esd -HEMmod3 change C3C CAC single 1.505 0.0154 1.505 0.0154 -HEMmod3 change CAC CBC single 1.512 0.0105 1.512 0.0105 -HEMmod3 change CAC HAC single 0.975 0.010 1.082 0.013 -HEMmod3 add CBC H34 single 0.975 0.010 1.082 0.013 +HEMmod3 change C2C C3C single 1.375 0.0200 1.375 0.0200 +HEMmod3 change C3C C4C double 1.381 0.0200 1.381 0.0200 +HEMmod3 change C3C CAC single 1.503 0.0100 1.503 0.0100 +HEMmod3 change CAC CBC single 1.513 0.0121 1.513 0.0121 +HEMmod3 change CAC HAC single 0.990 0.0200 1.092 0.0100 +HEMmod3 add CBC H32 single 0.960 0.0100 1.092 0.0100 loop_ _chem_mod_angle.mod_id @@ -46068,28 +46644,30 @@ _chem_mod_angle.atom_id_2 _chem_mod_angle.atom_id_3 _chem_mod_angle.new_value_angle _chem_mod_angle.new_value_angle_esd -HEMmod3 change C3C CAC CBC 111.339 2.21 -HEMmod3 change C3C CAC HAC 108.716 1.64 -HEMmod3 change CBC CAC HAC 108.681 1.50 -HEMmod3 change CAC CBC HBCA 109.47 3.000 -HEMmod3 change CAC CBC HBC 109.47 3.000 -HEMmod3 change HBCA CBC HBC 109.47 3.000 -HEMmod3 add CAC CBC H34 109.528 1.50 -HEMmod3 add HBC CBC H34 109.399 1.50 -HEMmod3 add HBCA CBC H34 109.399 1.50 +HEMmod3 change C3C C4C NC 108.743 1.50 +HEMmod3 change C3C CAC CBC 112.400 1.50 +HEMmod3 change C3C CAC HAC 108.177 1.50 +HEMmod3 change CBC CAC HAC 108.549 2.04 +HEMmod3 change CAC CBC HBC 109.518 1.50 +HEMmod3 change CAC CBC HBCA 109.518 1.50 +HEMmod3 change HBC CBC HBCA 109.460 1.50 +HEMmod3 add CAC CBC H32 109.518 1.50 +HEMmod3 add HBC CBC H32 109.460 1.50 +HEMmod3 add HBCA CBC H32 109.460 1.50 loop_ _chem_mod_tor.mod_id _chem_mod_tor.function -_chem_mod_tor.id _chem_mod_tor.atom_id_1 _chem_mod_tor.atom_id_2 _chem_mod_tor.atom_id_3 _chem_mod_tor.atom_id_4 +_chem_mod_tor.id _chem_mod_tor.new_value_angle _chem_mod_tor.new_value_angle_esd _chem_mod_tor.new_period -HEMmod3 change sp2_sp3_new3 C2C C3C CAC CBC -90.000 10.00 6 +HEMmod3 delete C3C CAC CBC HBC . . . 2 +HEMmod3 change C2C C3C CAC CBC sp2_sp3_9 150.000 20.0 6 loop_ _chem_mod_plane_atom.mod_id @@ -46097,12 +46675,14 @@ _chem_mod_plane_atom.function _chem_mod_plane_atom.plane_id _chem_mod_plane_atom.atom_id _chem_mod_plane_atom.new_dist_esd -HEMmod3 delete plan-10 CAC 0.020 -HEMmod3 delete plan-10 C3C 0.020 -HEMmod3 delete plan-10 CBC 0.020 -HEMmod3 delete plan-10 HAC 0.020 -HEMmod3 delete plan-10 HBC 0.020 -HEMmod3 delete plan-10 HBCA 0.020 +HEMmod3 delete plan-12 C3C 0.020 +HEMmod3 delete plan-12 CAC 0.020 +HEMmod3 delete plan-12 CBC 0.020 +HEMmod3 delete plan-12 HAC 0.020 +HEMmod3 delete plan-13 CAC 0.020 +HEMmod3 delete plan-13 CBC 0.020 +HEMmod3 delete plan-13 HBC 0.020 +HEMmod3 delete plan-13 HBCA 0.020 data_mod_TYRmod1 loop_ diff --git a/m/M10.cif b/m/M10.cif index 0f9c9a416..b8b6293bf 100644 --- a/m/M10.cif +++ b/m/M10.cif @@ -7,34 +7,35 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -M10 M10 'Trimolybdate [Mo(VI)3O13]8- ' NON-POLYMER 16 16 . +M10 M10 "(mu3-oxo)-tris(mu2-oxo)-nonakisoxo-trimolybdenum (VI)" NON-POLYMER 13 0 . data_comp_M10 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -M10 O1 O O -1 -3.408 1.355 0.685 -M10 O2 O O -1.000 2.856 1.519 0.701 -M10 O3 O O -1.000 1.621 -2.845 -1.404 -M10 O4 O O2 0.000 1.488 0.043 -1.367 -M10 MO1 MO MO 0.000 -2.084 -0.076 -0.070 -M10 O5 O O -1.000 -1.769 -0.755 1.785 -M10 MO2 MO MO 0.000 0.914 1.449 -0.071 -M10 O6 O O2 0.000 -0.938 1.382 -0.807 -M10 MO3 MO MO 0.000 1.017 -1.378 -0.045 -M10 O7 O O -1.000 -3.559 -0.846 -1.180 -M10 O8 O O -1.000 0.344 2.856 1.231 -M10 O9 O O 0.000 0.442 0.029 1.250 -M10 O10 O O -1.000 1.389 2.868 -1.398 -M10 O11 O O 0.000 0.549 -2.799 1.283 -M10 O12 O O2 0.000 -0.835 -1.459 -0.782 -M10 O13 O O -1.000 2.874 -1.301 0.695 +M10 O1 O1 O O -1 55.482 32.203 42.712 +M10 O2 O2 O O -1 60.034 31.927 42.500 +M10 O3 O3 O O -1 57.955 36.000 42.585 +M10 O4 O4 O O -2.00 57.824 33.358 42.756 +M10 MO1 MO1 MO MO 0.00 56.404 33.318 41.820 +M10 O5 O5 O O -1 55.241 33.302 40.581 +M10 MO2 MO2 MO MO 0.00 58.528 32.181 41.751 +M10 O6 O6 O O -2.00 57.059 32.043 40.907 +M10 MO3 MO3 MO MO 0.00 58.452 34.593 41.771 +M10 O7 O7 O O -1 55.422 34.353 42.746 +M10 O8 O8 O O -1 59.006 31.174 40.467 +M10 O9 O9 O O -2.00 59.254 33.419 40.840 +M10 O10 O10 O O -1 58.179 30.831 42.724 +M10 O11 O11 O O -2.00 59.028 35.554 40.492 +M10 O12 O12 O O -2.00 56.981 34.640 40.920 +M10 O13 O13 O O -1 59.838 34.939 42.693 loop_ _chem_comp_bond.comp_id @@ -45,24 +46,35 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -M10 MO1 O1 SING 1.857 0.020 1.857 0.020 -M10 MO1 O7 SING 1.857 0.020 1.857 0.020 -M10 O5 MO1 SING 1.857 0.020 1.857 0.020 -M10 MO2 O2 SING 1.857 0.020 1.857 0.020 -M10 MO2 O4 SING 1.857 0.020 1.857 0.020 -M10 MO2 O10 SING 1.857 0.020 1.857 0.020 -M10 O6 MO1 SING 1.857 0.020 1.857 0.020 -M10 O6 MO2 SING 1.857 0.020 1.857 0.020 -M10 MO3 O3 SING 1.857 0.020 1.857 0.020 -M10 MO3 O4 SING 1.857 0.020 1.857 0.020 -M10 MO3 O13 SING 1.857 0.020 1.857 0.020 -M10 O8 MO2 SING 1.857 0.020 1.857 0.020 -M10 O9 MO2 SING 1.857 0.020 1.857 0.020 -M10 O9 MO3 SING 1.857 0.020 1.857 0.020 -M10 O11 MO3 DOUB 1.857 0.020 1.857 0.020 -M10 O12 MO1 SING 1.857 0.020 1.857 0.020 -M10 O12 MO3 SING 1.857 0.020 1.857 0.020 -M10 O9 MO1 SING 1.857 0.020 1.857 0.020 +M10 MO1 O1 SING 1.7 0.02 1.7 0.02 +M10 MO1 O7 SING 1.7 0.02 1.7 0.02 +M10 O5 MO1 SING 1.7 0.02 1.7 0.02 +M10 MO2 O2 SING 1.7 0.02 1.7 0.02 +M10 MO2 O4 SING 1.7 0.02 1.7 0.02 +M10 MO2 O10 SING 1.7 0.02 1.7 0.02 +M10 O6 MO1 SING 1.7 0.02 1.7 0.02 +M10 O6 MO2 SING 1.7 0.02 1.7 0.02 +M10 MO3 O3 SING 1.7 0.02 1.7 0.02 +M10 MO3 O4 SING 1.7 0.02 1.7 0.02 +M10 MO3 O13 SING 1.7 0.02 1.7 0.02 +M10 O8 MO2 SING 1.7 0.02 1.7 0.02 +M10 O9 MO2 SING 1.7 0.02 1.7 0.02 +M10 O9 MO3 SING 1.7 0.02 1.7 0.02 +M10 O11 MO3 DOUB 1.7 0.02 1.7 0.02 +M10 O12 MO1 SING 1.7 0.02 1.7 0.02 +M10 O12 MO3 SING 1.7 0.02 1.7 0.02 +M10 O4 MO1 SING 1.7 0.02 1.7 0.02 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +M10 acedrg 311 'dictionary generator' +M10 'acedrg_database' 12 'data source' +M10 rdkit 2019.09.1 'Chemoinformatics tool' +M10 metalCoord 0.1.63 'metal coordination analysis' +M10 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -71,126 +83,48 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -M10 MO2 O4 MO3 112.500 3.00 -M10 O1 MO1 O7 90.000 3.00 -M10 O1 MO1 O7 180.000 3.00 -M10 O1 MO1 O5 90.000 3.00 -M10 O1 MO1 O5 180.000 3.00 -M10 O1 MO1 O6 90.000 3.00 -M10 O1 MO1 O6 180.000 3.00 -M10 O1 MO1 O12 90.000 3.00 -M10 O1 MO1 O12 180.000 3.00 -M10 O1 MO1 O9 90.000 3.00 -M10 O1 MO1 O9 180.000 3.00 -M10 O7 MO1 O5 90.000 3.00 -M10 O7 MO1 O5 180.000 3.00 -M10 O7 MO1 O6 90.000 3.00 -M10 O7 MO1 O6 180.000 3.00 -M10 O7 MO1 O12 90.000 3.00 -M10 O7 MO1 O12 180.000 3.00 -M10 O7 MO1 O9 90.000 3.00 -M10 O7 MO1 O9 180.000 3.00 -M10 O5 MO1 O6 90.000 3.00 -M10 O5 MO1 O6 180.000 3.00 -M10 O5 MO1 O12 90.000 3.00 -M10 O5 MO1 O12 180.000 3.00 -M10 O5 MO1 O9 90.000 3.00 -M10 O5 MO1 O9 180.000 3.00 -M10 O6 MO1 O12 90.000 3.00 -M10 O6 MO1 O12 180.000 3.00 -M10 O6 MO1 O9 90.000 3.00 -M10 O6 MO1 O9 180.000 3.00 -M10 O12 MO1 O9 90.000 3.00 -M10 O12 MO1 O9 180.000 3.00 -M10 O2 MO2 O4 90.000 3.00 -M10 O2 MO2 O4 180.000 3.00 -M10 O2 MO2 O10 90.000 3.00 -M10 O2 MO2 O10 180.000 3.00 -M10 O2 MO2 O6 90.000 3.00 -M10 O2 MO2 O6 180.000 3.00 -M10 O2 MO2 O8 90.000 3.00 -M10 O2 MO2 O8 180.000 3.00 -M10 O2 MO2 O9 90.000 3.00 -M10 O2 MO2 O9 180.000 3.00 -M10 O4 MO2 O10 90.000 3.00 -M10 O4 MO2 O10 180.000 3.00 -M10 O4 MO2 O6 90.000 3.00 -M10 O4 MO2 O6 180.000 3.00 -M10 O4 MO2 O8 90.000 3.00 -M10 O4 MO2 O8 180.000 3.00 -M10 O4 MO2 O9 90.000 3.00 -M10 O4 MO2 O9 180.000 3.00 -M10 O10 MO2 O6 90.000 3.00 -M10 O10 MO2 O6 180.000 3.00 -M10 O10 MO2 O8 90.000 3.00 -M10 O10 MO2 O8 180.000 3.00 -M10 O10 MO2 O9 90.000 3.00 -M10 O10 MO2 O9 180.000 3.00 -M10 O6 MO2 O8 90.000 3.00 -M10 O6 MO2 O8 180.000 3.00 -M10 O6 MO2 O9 90.000 3.00 -M10 O6 MO2 O9 180.000 3.00 -M10 O8 MO2 O9 90.000 3.00 -M10 O8 MO2 O9 180.000 3.00 -M10 MO1 O6 MO2 112.500 3.00 -M10 O3 MO3 O4 90.000 3.00 -M10 O3 MO3 O4 180.000 3.00 -M10 O3 MO3 O13 90.000 3.00 -M10 O3 MO3 O13 180.000 3.00 -M10 O3 MO3 O9 90.000 3.00 -M10 O3 MO3 O9 180.000 3.00 -M10 O3 MO3 O11 90.000 3.00 -M10 O3 MO3 O11 180.000 3.00 -M10 O3 MO3 O12 90.000 3.00 -M10 O3 MO3 O12 180.000 3.00 -M10 O4 MO3 O13 90.000 3.00 -M10 O4 MO3 O13 180.000 3.00 -M10 O4 MO3 O9 90.000 3.00 -M10 O4 MO3 O9 180.000 3.00 -M10 O4 MO3 O11 90.000 3.00 -M10 O4 MO3 O11 180.000 3.00 -M10 O4 MO3 O12 90.000 3.00 -M10 O4 MO3 O12 180.000 3.00 -M10 O13 MO3 O9 90.000 3.00 -M10 O13 MO3 O9 180.000 3.00 -M10 O13 MO3 O11 90.000 3.00 -M10 O13 MO3 O11 180.000 3.00 -M10 O13 MO3 O12 90.000 3.00 -M10 O13 MO3 O12 180.000 3.00 -M10 O9 MO3 O11 90.000 3.00 -M10 O9 MO3 O11 180.000 3.00 -M10 O9 MO3 O12 90.000 3.00 -M10 O9 MO3 O12 180.000 3.00 -M10 O11 MO3 O12 90.000 3.00 -M10 O11 MO3 O12 180.000 3.00 -M10 MO2 O9 MO3 82.500 2.55 -M10 MO2 O9 MO1 82.500 2.55 -M10 MO3 O9 MO1 82.500 2.55 -M10 MO1 O12 MO3 112.500 3.00 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -M10 other_tor_1 O2 MO2 O4 MO3 90.000 10.00 1 -M10 other_tor_2 O2 MO2 O6 MO1 90.000 10.00 1 -M10 other_tor_3 O1 MO1 O6 MO2 90.000 10.00 1 -M10 other_tor_4 O1 MO1 O12 MO3 90.000 10.00 1 -M10 other_tor_5 O3 MO3 O12 MO1 90.000 10.00 1 -M10 other_tor_6 O1 MO1 O6 MO2 90.000 10.00 1 -M10 other_tor_7 O2 MO2 O6 MO1 90.000 10.00 1 -M10 other_tor_8 O2 MO2 O9 MO3 180.000 10.00 1 -M10 other_tor_9 O1 MO1 O12 MO3 90.000 10.00 1 -M10 other_tor_10 O3 MO3 O12 MO1 90.000 10.00 1 -M10 other_tor_11 O3 MO3 O9 MO2 180.000 10.00 1 -M10 other_tor_12 O2 MO2 O4 MO3 90.000 10.00 1 -M10 other_tor_13 O2 MO2 O9 MO3 180.000 10.00 1 -M10 other_tor_14 O3 MO3 O9 MO2 180.000 10.00 1 -M10 other_tor_15 O3 MO3 O4 MO2 90.000 10.00 1 -M10 other_tor_16 O1 MO1 O9 MO2 180.000 10.00 1 +M10 O1 MO1 O7 89.15 11.03 +M10 O1 MO1 O5 89.15 11.03 +M10 O1 MO1 O6 89.15 11.03 +M10 O1 MO1 O12 159.66 8.48 +M10 O1 MO1 O4 89.15 11.03 +M10 O7 MO1 O5 89.15 11.03 +M10 O7 MO1 O6 159.66 8.48 +M10 O7 MO1 O12 89.15 11.03 +M10 O7 MO1 O4 89.15 11.03 +M10 O5 MO1 O6 89.15 11.03 +M10 O5 MO1 O12 89.15 11.03 +M10 O5 MO1 O4 159.72 8.63 +M10 O6 MO1 O12 89.15 11.03 +M10 O6 MO1 O4 89.15 11.03 +M10 O12 MO1 O4 89.15 11.03 +M10 O2 MO2 O4 89.15 11.03 +M10 O2 MO2 O10 89.15 11.03 +M10 O2 MO2 O6 159.74 8.66 +M10 O2 MO2 O8 89.15 11.03 +M10 O2 MO2 O9 89.15 11.03 +M10 O4 MO2 O10 89.15 11.03 +M10 O4 MO2 O6 89.15 11.03 +M10 O4 MO2 O8 159.67 8.51 +M10 O4 MO2 O9 89.15 11.03 +M10 O10 MO2 O6 89.15 11.03 +M10 O10 MO2 O8 89.15 11.03 +M10 O10 MO2 O9 159.74 8.66 +M10 O6 MO2 O8 89.15 11.03 +M10 O6 MO2 O9 89.15 11.03 +M10 O8 MO2 O9 89.15 11.03 +M10 O3 MO3 O4 89.16 11.0 +M10 O3 MO3 O13 89.16 11.0 +M10 O3 MO3 O9 159.74 8.49 +M10 O3 MO3 O11 89.16 11.0 +M10 O3 MO3 O12 89.16 11.0 +M10 O4 MO3 O13 89.16 11.0 +M10 O4 MO3 O9 89.16 11.0 +M10 O4 MO3 O11 159.68 8.36 +M10 O4 MO3 O12 89.16 11.0 +M10 O13 MO3 O9 89.16 11.0 +M10 O13 MO3 O11 89.16 11.0 +M10 O13 MO3 O12 159.68 8.36 +M10 O9 MO3 O11 89.16 11.0 +M10 O9 MO3 O12 89.16 11.0 +M10 O11 MO3 O12 89.16 11.0 diff --git a/m/M27.cif b/m/M27.cif index 2f186857f..d8e532d68 100644 --- a/m/M27.cif +++ b/m/M27.cif @@ -7,50 +7,31 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -M27 M27 'bis(mu2-oxo)-octaoxo-dimolybdenum (V' NON-POLYMER 12 12 . +M27 M27 "bis(mu2-oxo)-octaoxo-dimolybdenum (VI)" NON-POLYMER 10 0 . data_comp_M27 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -M27 O9 O O -1.000 0.000 0.001 -0.000 -M27 MO1 MO MO 0.000 -1.958 0.405 -0.000 -M27 O1 O O -1.000 -1.672 1.790 1.414 -M27 O7 O O -1.000 -3.917 0.812 -0.000 -M27 O6 O O -1.000 -1.672 1.790 -1.414 -M27 O5 O O2 0.000 -2.245 -0.979 -1.414 -M27 MO2 MO MO 0.000 -2.532 -2.364 -0.000 -M27 O2 O O2 0.000 -2.245 -0.979 1.414 -M27 O4 O O -1.000 -0.573 -2.770 -0.000 -M27 O8 O O -1.000 -4.490 -1.959 -0.000 -M27 O3 O O -1.000 -2.818 -3.749 -1.414 -M27 O10 O O -1.000 -2.818 -3.749 1.414 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -M27 O9 n/a MO1 START -M27 MO1 O9 O5 . -M27 O1 MO1 . . -M27 O7 MO1 . . -M27 O6 MO1 . . -M27 O5 MO1 MO2 . -M27 MO2 O5 O10 . -M27 O2 MO2 . . -M27 O4 MO2 . . -M27 O8 MO2 . . -M27 O3 MO2 . . -M27 O10 MO2 . END -M27 MO1 O2 . ADD +M27 MO1 MO1 MO MO 0.00 -1.326 -0.000 0.000 +M27 O1 O1 O O -1 -2.390 0.000 -1.326 +M27 O7 O7 O O -1 -1.516 1.689 0.000 +M27 MO2 MO2 MO MO 0.00 1.326 0.000 -0.001 +M27 O2 O2 O O -2.00 -0.000 -0.000 -1.064 +M27 O4 O4 O O -1 1.519 -1.689 0.000 +M27 O6 O6 O O -1 -2.389 0.000 1.327 +M27 O8 O8 O O -1 1.519 1.689 0.000 +M27 O3 O3 O O -1 2.384 -0.000 1.330 +M27 O5 O5 O O -2.00 0.001 -0.000 1.064 +M27 O10 O10 O O -1 2.389 -0.000 -1.328 +M27 O9 O9 O O -1 -1.516 -1.689 0.000 loop_ _chem_comp_bond.comp_id @@ -61,18 +42,29 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -M27 O1 MO1 single 2.000 0.020 2.000 0.020 -M27 O6 MO1 single 2.000 0.020 2.000 0.020 -M27 O7 MO1 single 2.000 0.020 2.000 0.020 -M27 MO1 O2 single 2.000 0.020 2.000 0.020 -M27 MO1 O9 single 2.000 0.020 2.000 0.020 -M27 O5 MO1 single 2.000 0.020 2.000 0.020 -M27 O4 MO2 single 2.000 0.020 2.000 0.020 -M27 O8 MO2 single 2.000 0.020 2.000 0.020 -M27 O2 MO2 single 2.000 0.020 2.000 0.020 -M27 O3 MO2 single 2.000 0.020 2.000 0.020 -M27 MO2 O5 single 2.000 0.020 2.000 0.020 -M27 O10 MO2 single 2.000 0.020 2.000 0.020 +M27 MO1 O1 SING 1.7 0.02 1.7 0.02 +M27 MO1 O6 SING 1.7 0.02 1.7 0.02 +M27 MO1 O7 SING 1.7 0.02 1.7 0.02 +M27 MO1 O2 SING 1.7 0.02 1.7 0.02 +M27 MO1 O9 SING 1.7 0.02 1.7 0.02 +M27 MO1 O5 SING 1.7 0.02 1.7 0.02 +M27 MO2 O4 SING 1.7 0.02 1.7 0.02 +M27 MO2 O8 SING 1.7 0.02 1.7 0.02 +M27 MO2 O2 SING 1.7 0.02 1.7 0.02 +M27 MO2 O3 SING 1.7 0.02 1.7 0.02 +M27 MO2 O5 SING 1.7 0.02 1.7 0.02 +M27 MO2 O10 SING 1.7 0.02 1.7 0.02 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +M27 acedrg 311 'dictionary generator' +M27 'acedrg_database' 12 'data source' +M27 rdkit 2019.09.1 'Chemoinformatics tool' +M27 metalCoord 0.1.63 'metal coordination analysis' +M27 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -81,66 +73,33 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -M27 O9 MO1 O1 90.000 3.000 -M27 O9 MO1 O7 180.000 3.000 -M27 O9 MO1 O6 90.000 3.000 -M27 O9 MO1 O5 90.000 3.000 -M27 O9 MO1 O2 90.000 3.000 -M27 O1 MO1 O7 90.000 3.000 -M27 O1 MO1 O6 90.000 3.000 -M27 O7 MO1 O6 90.000 3.000 -M27 O1 MO1 O5 180.000 3.000 -M27 O7 MO1 O5 90.000 3.000 -M27 O6 MO1 O5 90.000 3.000 -M27 O1 MO1 O2 90.000 3.000 -M27 O7 MO1 O2 90.000 3.000 -M27 O6 MO1 O2 180.000 3.000 -M27 O5 MO1 O2 90.000 3.000 -M27 MO1 O5 MO2 90.000 3.000 -M27 O5 MO2 O2 90.000 3.000 -M27 O5 MO2 O4 90.000 3.000 -M27 O5 MO2 O8 90.000 3.000 -M27 O5 MO2 O3 90.000 3.000 -M27 O5 MO2 O10 180.000 3.000 -M27 O2 MO2 O4 90.000 3.000 -M27 O2 MO2 O8 90.000 3.000 -M27 O4 MO2 O8 180.000 3.000 -M27 O2 MO2 O3 180.000 3.000 -M27 O4 MO2 O3 90.000 3.000 -M27 O8 MO2 O3 90.000 3.000 -M27 O2 MO2 O10 90.000 3.000 -M27 O4 MO2 O10 90.000 3.000 -M27 O8 MO2 O10 90.000 3.000 -M27 O3 MO2 O10 90.000 3.000 -M27 MO2 O2 MO1 90.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -M27 var_1 MO2 O2 MO1 O5 0.000 20.000 3 -M27 var_2 MO2 O5 MO1 O2 0.000 20.000 3 -M27 var_3 MO1 O5 MO2 O2 0.000 20.000 3 -M27 var_4 MO1 O2 MO2 O5 0.000 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -M27 chir_01 MO1 O9 O7 O1 cross4 O2 O5 O6 . . -M27 chir_02 MO2 O5 O10 O2 cross4 O4 O3 O8 . . +M27 O1 MO1 O6 89.16 10.99 +M27 O1 MO1 O7 89.16 10.99 +M27 O1 MO1 O2 89.16 10.99 +M27 O1 MO1 O9 89.16 10.99 +M27 O1 MO1 O5 159.87 8.76 +M27 O6 MO1 O7 89.16 10.99 +M27 O6 MO1 O2 159.87 8.76 +M27 O6 MO1 O9 89.16 10.99 +M27 O6 MO1 O5 89.16 10.99 +M27 O7 MO1 O2 89.16 10.99 +M27 O7 MO1 O9 159.87 8.76 +M27 O7 MO1 O5 89.16 10.99 +M27 O2 MO1 O9 89.16 10.99 +M27 O2 MO1 O5 89.16 10.99 +M27 O9 MO1 O5 89.16 10.99 +M27 O4 MO2 O8 159.83 8.65 +M27 O4 MO2 O2 89.16 10.99 +M27 O4 MO2 O3 89.16 10.99 +M27 O4 MO2 O5 89.16 10.99 +M27 O4 MO2 O10 89.16 10.99 +M27 O8 MO2 O2 89.16 10.99 +M27 O8 MO2 O3 89.16 10.99 +M27 O8 MO2 O5 89.16 10.99 +M27 O8 MO2 O10 89.16 10.99 +M27 O2 MO2 O3 159.76 8.49 +M27 O2 MO2 O5 89.16 10.99 +M27 O2 MO2 O10 89.16 10.99 +M27 O3 MO2 O5 89.16 10.99 +M27 O3 MO2 O10 89.16 10.99 +M27 O5 MO2 O10 159.83 8.65 diff --git a/m/M43.cif b/m/M43.cif index 75b7d51db..e5c490f24 100644 --- a/m/M43.cif +++ b/m/M43.cif @@ -7,271 +7,379 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -M43 M43 '(17[2]S)-17[2]-methylthio-coenzyme F' NON-POLYMER 117 64 . +M43 M43 "(17[2]S)-17[2]-methylthio-coenzyme F43" NON-POLYMER 111 63 . data_comp_M43 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -M43 NI NI NI 1 33.045 -78.824 33.087 -M43 O01 O O2 0.000 40.341 -77.676 35.989 -M43 C02 C C 0.000 39.627 -78.047 35.018 -M43 O03 O O 0.000 40.061 -78.888 34.198 -M43 C04 C CH2 0.000 38.220 -77.535 34.843 -M43 C05 C CH2 0.000 37.292 -78.583 34.320 -M43 C06 C CH2 0.000 35.886 -78.008 33.688 -M43 C07 C CH2 0.000 35.905 -77.603 32.238 -M43 C08 C CR56 0.000 34.791 -76.577 32.109 -M43 N09 N N 0.000 33.435 -77.042 32.166 -M43 C10 C CH2 0.000 32.610 -75.910 31.850 -M43 C11 C CH2 0.000 31.162 -76.046 32.343 -M43 C12 C CT 0.000 30.539 -77.321 31.737 -M43 N13 N N 0.000 30.958 -78.517 32.435 -M43 C14 C CR56 0.000 30.010 -79.006 33.327 -M43 C15 C CR16 0.000 30.087 -80.453 33.776 -M43 C16 C CR56 0.000 31.273 -81.031 34.256 -M43 N17 N N 0.000 32.590 -80.444 34.128 -M43 C18 C CR56 0.000 33.363 -81.410 34.850 -M43 C19 C CR66 0.000 34.765 -81.226 35.075 -M43 C20 C CR56 0.000 35.405 -79.874 34.957 -M43 N21 N N 0.000 35.042 -79.061 33.888 -M43 C22 C CH2 0.000 36.818 -79.597 35.332 -M43 C23 C CH2 0.000 37.661 -80.930 35.473 -M43 C24 C CH2 0.000 36.875 -81.896 36.317 -M43 S25 S S 0.000 37.817 -83.370 36.589 -M43 C26 C CH3 0.000 39.311 -82.777 37.379 -M43 C27 C CR6 0.000 35.547 -82.287 35.726 -M43 O28 O O 0.000 35.163 -83.442 35.808 -M43 C29 C CH2 0.000 32.581 -82.361 35.693 -M43 C30 C CH2 0.000 32.561 -81.994 37.161 -M43 C31 C CH2 0.000 31.910 -82.969 38.129 -M43 C32 C C 0.000 32.003 -82.593 39.588 -M43 O33 O O2 0.000 32.599 -81.517 39.941 -M43 O34 O O 0.000 31.496 -83.364 40.438 -M43 C35 C CH2 0.000 31.196 -82.357 34.925 -M43 C36 C CH2 0.000 30.903 -83.509 34.008 -M43 C37 C C 0.000 30.764 -84.802 34.740 -M43 O38 O O 0.000 29.856 -84.882 35.607 -M43 O39 O O2 0.000 31.561 -85.766 34.550 -M43 C40 C CH2 0.000 28.715 -78.299 33.157 -M43 C41 C CH2 0.000 28.342 -77.622 34.469 -M43 C42 C CH2 0.000 28.525 -78.475 35.704 -M43 C43 C C 0.000 27.852 -77.959 36.922 -M43 O44 O O 0.000 28.451 -77.976 38.024 -M43 O45 O O2 0.000 26.679 -77.493 36.827 -M43 C46 C CT 0.000 28.944 -77.406 31.842 -M43 C47 C CH3 0.000 28.241 -76.145 32.020 -M43 C48 C CH2 0.000 28.585 -77.992 30.527 -M43 C49 C CR5 0.000 29.641 -77.626 29.709 -M43 O50 O O 0.000 29.530 -77.656 28.491 -M43 N51 N NH2 0.000 30.791 -77.211 30.305 -M43 C52 C CH2 0.000 33.558 -74.673 32.395 -M43 C53 C CH2 0.000 33.160 -74.243 33.838 -M43 C54 C CH2 0.000 33.689 -72.909 34.307 -M43 C55 C C 0.000 32.712 -72.086 35.079 -M43 O56 O O 0.000 32.247 -72.515 36.166 -M43 O57 O O2 0.000 32.366 -70.960 34.636 -M43 C58 C CT 0.000 35.058 -75.086 31.918 -M43 C59 C CH3 0.000 35.998 -74.511 33.164 -M43 C60 C CH2 0.000 35.032 -74.556 30.355 -M43 C61 C C 0.000 35.253 -73.065 30.189 -M43 N62 N NH2 0.000 34.196 -72.279 29.614 -M43 O63 O O 0.000 36.307 -72.489 30.517 -M43 H04 H H 0.000 37.848 -77.196 35.821 -M43 H04A H H 0.000 38.240 -76.699 34.129 -M43 H05 H H 0.000 37.946 -79.035 33.560 -M43 H06 H H 0.000 35.609 -77.059 34.170 -M43 H07 H H 0.000 36.877 -77.169 31.961 -M43 H07A H H 0.000 35.724 -78.468 31.583 -M43 H10 H H 0.000 32.360 -75.755 30.790 -M43 H11 H H 0.000 31.151 -76.116 33.441 -M43 H11A H H 0.000 30.581 -75.166 32.028 -M43 H15 H H 0.000 29.196 -81.061 33.724 -M43 H22 H H 0.000 36.942 -79.168 36.337 -M43 H23 H H 0.000 37.844 -81.364 34.479 -M43 H23A H H 0.000 38.627 -80.713 35.953 -M43 H24 H H 0.000 36.672 -81.366 37.259 -M43 H26 H H 0.000 39.975 -83.627 37.594 -M43 H26A H H 0.000 39.824 -82.071 36.709 -M43 H26B H H 0.000 39.051 -82.268 38.319 -M43 H29 H H 0.000 32.999 -83.374 35.785 -M43 H30 H H 0.000 33.610 -81.887 37.476 -M43 H30A H H 0.000 32.007 -81.047 37.244 -M43 H31 H H 0.000 30.843 -83.030 37.870 -M43 H31A H H 0.000 32.408 -83.942 38.005 -M43 H35 H H 0.000 30.339 -82.500 35.600 -M43 H36 H H 0.000 29.959 -83.304 33.481 -M43 H36A H H 0.000 31.731 -83.602 33.290 -M43 H40 H H 0.000 27.819 -78.910 32.974 -M43 H41 H H 0.000 28.981 -76.734 34.579 -M43 H41A H H 0.000 27.279 -77.343 34.410 -M43 H42 H H 0.000 28.110 -79.471 35.488 -M43 H42A H H 0.000 29.603 -78.532 35.915 -M43 H47 H H 0.000 27.159 -76.333 32.078 -M43 H47A H H 0.000 28.580 -75.665 32.950 -M43 H47B H H 0.000 28.453 -75.484 31.167 -M43 H48 H H 0.000 28.482 -79.086 30.588 -M43 H48A H H 0.000 27.630 -77.593 30.155 -M43 HN51 H H 0.000 31.629 -76.898 29.858 -M43 H52 H H 0.000 33.430 -73.665 31.974 -M43 H53 H H 0.000 32.062 -74.189 33.872 -M43 H53A H H 0.000 33.549 -75.009 34.526 -M43 H54 H H 0.000 34.554 -73.102 34.959 -M43 H54A H H 0.000 33.983 -72.333 33.417 -M43 H59 H H 0.000 36.185 -73.437 33.018 -M43 H59A H H 0.000 35.475 -74.665 34.119 -M43 H59B H H 0.000 36.956 -75.051 33.179 -M43 H60 H H 0.000 35.833 -75.077 29.810 -M43 H60A H H 0.000 34.045 -74.798 29.935 -M43 HN62 H H 0.000 34.318 -71.295 29.486 -M43 HN6A H H 0.000 33.339 -72.716 29.342 -M43 H49 H H 0.000 41.177 -78.125 35.958 -M43 H50 H H 0.000 32.576 -81.438 40.887 -M43 H51 H H 0.000 31.344 -86.478 35.140 -M43 H521 H H 0.000 26.387 -77.193 37.680 -M43 H531 H H 0.000 31.749 -70.559 35.237 +M43 NI NI NI NI 1.00 33.018 -78.691 33.341 +M43 O01 O01 O OC -1 40.177 -78.629 36.051 +M43 C02 C02 C C 0 39.796 -78.050 35.012 +M43 O03 O03 O O 0 40.491 -77.835 33.996 +M43 C04 C04 C CH2 0 38.358 -77.562 34.978 +M43 C05 C05 C CH1 0 37.356 -78.567 34.381 +M43 C06 C06 C CH1 0 36.004 -77.975 33.950 +M43 C07 C07 C CH2 0 35.871 -77.438 32.525 +M43 C08 C08 C CR5 0 34.789 -76.408 32.360 +M43 N09 N09 N NRD5 1 33.580 -76.810 32.461 +M43 C10 C10 C CH1 0 32.682 -75.757 31.957 +M43 C11 C11 C CH2 0 31.188 -76.074 32.274 +M43 C12 C12 C CT 0 30.494 -77.366 31.772 +M43 N13 N13 N NRD5 1 30.989 -78.415 32.689 +M43 C14 C14 C CR5 0 30.000 -79.025 33.270 +M43 C15 C15 C C1 0 30.095 -80.217 33.971 +M43 C16 C16 C CR5 0 31.232 -80.901 34.372 +M43 N17 N17 N NRD5 -1 32.515 -80.452 34.273 +M43 C18 C18 C CR5 0 33.331 -81.317 34.956 +M43 C19 C19 C CR6 0 34.826 -81.225 35.051 +M43 C20 C20 C CR56 0 35.480 -80.027 34.747 +M43 N21 N21 N NRD5 1 34.975 -79.030 34.116 +M43 C22 C22 C CH1 0 36.895 -79.747 35.274 +M43 C23 C23 C CH2 0 37.776 -80.996 35.281 +M43 C24 C24 C CH1 0 37.058 -82.196 35.885 +M43 S25 S25 S S2 0 38.111 -83.686 35.633 +M43 C26 C26 C CH3 0 38.585 -84.176 37.295 +M43 C27 C27 C CR6 0 35.680 -82.359 35.268 +M43 O28 O28 O O 0 35.304 -83.499 35.027 +M43 C29 C29 C CH1 0 32.507 -82.296 35.767 +M43 C30 C30 C CH2 0 32.437 -81.913 37.265 +M43 C31 C31 C CH2 0 32.577 -83.073 38.252 +M43 C32 C32 C C 0 32.273 -82.691 39.690 +M43 O33 O33 O OC -1 33.173 -82.132 40.352 +M43 O34 O34 O O 0 31.138 -82.954 40.140 +M43 C35 C35 C CH1 0 31.180 -82.297 34.968 +M43 C36 C36 C CH2 0 31.015 -83.380 33.889 +M43 C37 C37 C C 0 30.665 -84.751 34.440 +M43 O38 O38 O O 0 29.452 -85.019 34.566 +M43 O39 O39 O OC -1 31.617 -85.508 34.725 +M43 C40 C40 C CH1 0 28.703 -78.226 33.175 +M43 C41 C41 C CH2 0 28.483 -77.482 34.536 +M43 C42 C42 C CH2 0 27.510 -78.134 35.523 +M43 C43 C43 C C 0 27.536 -77.514 36.908 +M43 O44 O44 O O 0 28.396 -77.919 37.717 +M43 O45 O45 O OC -1 26.695 -76.628 37.171 +M43 C46 C46 C CT 0 28.923 -77.526 31.781 +M43 C47 C47 C CH3 0 28.079 -76.240 31.567 +M43 C48 C48 C CH2 0 28.688 -78.453 30.568 +M43 C49 C49 C CR5 0 29.855 -78.201 29.663 +M43 O50 O50 O O 0 29.917 -78.451 28.454 +M43 N51 N51 N NH1 0 30.859 -77.701 30.385 +M43 C52 C52 C CH1 0 33.418 -74.472 32.434 +M43 C53 C53 C CH2 0 33.031 -73.865 33.798 +M43 C54 C54 C CH2 0 32.919 -72.339 33.845 +M43 C55 C55 C C 0 32.447 -71.811 35.188 +M43 O56 O56 O O 0 33.312 -71.454 36.016 +M43 O57 O57 O OC -1 31.217 -71.760 35.400 +M43 C58 C58 C CT 0 34.946 -74.890 32.091 +M43 C59 C59 C CH3 0 36.032 -74.275 33.011 +M43 C60 C60 C CH2 0 35.387 -74.682 30.598 +M43 C61 C61 C C 0 35.337 -73.278 30.016 +M43 N62 N62 N NH2 0 34.231 -72.874 29.392 +M43 O63 O63 O O 0 36.326 -72.543 30.116 +M43 H04 H04 H H 0 38.327 -76.738 34.456 +M43 H04A H04A H H 0 38.081 -77.344 35.888 +M43 H05 H05 H H 0 37.792 -78.945 33.573 +M43 H06 H06 H H 0 35.788 -77.242 34.581 +M43 H07 H07 H H 0 35.688 -78.189 31.922 +M43 H07A H07A H H 0 36.729 -77.054 32.245 +M43 H10 H10 H H 0 32.691 -75.761 30.970 +M43 H11 H11 H H 0 30.665 -75.318 31.941 +M43 H11A H11A H H 0 31.077 -76.063 33.248 +M43 H15 H15 H H 0 29.270 -80.619 34.207 +M43 H22 H22 H H 0 36.802 -79.420 36.206 +M43 H23 H23 H H 0 38.588 -80.819 35.795 +M43 H23A H23A H H 0 38.044 -81.216 34.367 +M43 H24 H24 H H 0 36.952 -82.046 36.858 +M43 H26 H26 H H 0 39.154 -84.967 37.250 +M43 H26A H26A H H 0 37.785 -84.380 37.814 +M43 H26B H26B H H 0 39.073 -83.448 37.722 +M43 H29 H29 H H 0 32.910 -83.200 35.687 +M43 H30 H30 H H 0 31.578 -81.460 37.440 +M43 H30A H30A H H 0 33.151 -81.261 37.455 +M43 H31 H31 H H 0 33.494 -83.420 38.207 +M43 H31A H31A H H 0 31.972 -83.800 37.987 +M43 H35 H35 H H 0 30.403 -82.381 35.579 +M43 H36 H36 H H 0 31.849 -83.449 33.375 +M43 H36A H36A H H 0 30.308 -83.102 33.268 +M43 H40 H40 H H 0 27.950 -78.860 33.064 +M43 H41 H41 H H 0 28.161 -76.572 34.355 +M43 H41A H41A H H 0 29.359 -77.387 34.985 +M43 H42 H42 H H 0 27.726 -79.089 35.605 +M43 H42A H42A H H 0 26.600 -78.066 35.165 +M43 H47 H47 H H 0 27.132 -76.454 31.601 +M43 H47A H47A H H 0 28.287 -75.841 30.706 +M43 H47B H47B H H 0 28.273 -75.585 32.253 +M43 H48 H48 H H 0 27.846 -78.241 30.111 +M43 H48A H48A H H 0 28.664 -79.396 30.836 +M43 HN51 HN51 H H 0 31.656 -77.627 30.064 +M43 H52 H52 H H 0 33.152 -73.797 31.759 +M43 H53 H53 H H 0 33.683 -74.149 34.471 +M43 H53A H53A H H 0 32.167 -74.228 34.080 +M43 H54 H54 H H 0 32.289 -72.040 33.154 +M43 H54A H54A H H 0 33.794 -71.945 33.642 +M43 H59 H59 H H 0 36.921 -74.550 32.712 +M43 H59A H59A H H 0 35.902 -74.586 33.926 +M43 H59B H59B H H 0 35.968 -73.301 32.986 +M43 H60 H60 H H 0 34.835 -75.249 30.038 +M43 H60A H60A H H 0 36.296 -75.007 30.502 +M43 HN62 HN62 H H 0 34.192 -72.058 29.045 +M43 HN6A HN6A H H 0 33.527 -73.414 29.320 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +M43 O01 O(CCO) +M43 C02 C(CC[5]HH)(O)2 +M43 O03 O(CCO) +M43 C04 C(C[5]C[5,6]C[5]H)(COO)(H)2 +M43 C05 C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]CH)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>} +M43 C06 C[5](C[5]C[5,6]CH)(N[5]C[5,6])(CC[5]HH)(H){1|C<3>,1|C<4>,1|H<1>} +M43 C07 C(C[5]C[5]N[5]H)(C[5]C[5]N[5])(H)2 +M43 C08 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]HH){2|C<4>,2|H<1>} +M43 N09 N[5](C[5]C[5]CH)(C[5]C[5]C){1|H<1>,3|C<4>} +M43 C10 C[5](C[5]C[5]CH)(CC[5,5]HH)(N[5]C[5])(H){3|C<4>} +M43 C11 C(C[5,5]C[5,5]N[5]2)(C[5]C[5]N[5]H)(H)2 +M43 C12 C[5,5](C[5,5]C[5]2C)(N[5]C[5]H)(N[5]C[5])(CC[5]HH){1|C<3>,1|C<4>,1|O<1>,3|H<1>} +M43 N13 N[5](C[5,5]C[5,5]N[5]C)(C[5]C[5]C){1|C<3>,2|H<1>,3|C<4>} +M43 C14 C[5](C[5]C[5,5]CH)(N[5]C[5,5])(CC[5]H){1|N<3>,3|C<4>} +M43 C15 C(C[5]C[5]N[5])2(H) +M43 C16 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>,1|H<1>} +M43 N17 N[5](C[5]C[5]C[6])(C[5]C[5]C){2|C<3>,2|C<4>,2|H<1>} +M43 C18 C[5](C[6]C[5,6]C[6])(C[5]C[5]CH)(N[5]C[5]){1|C<3>,1|H<1>,1|N<2>,1|O<1>,3|C<4>} +M43 C19 C[6](C[5,6]C[5,6]N[5])(C[5]C[5]N[5])(C[6]C[6]O){1|C<3>,1|S<2>,3|H<1>,5|C<4>} +M43 C20 C[5,6](C[5,6]C[5]C[6]H)(C[6]C[5]C[6])(N[5]C[5]){1|N<2>,1|O<1>,4|C<4>,4|H<1>} +M43 N21 N[5](C[5,6]C[5,6]C[6])(C[5]C[5]CH){2|C<3>,2|C<4>,2|H<1>} +M43 C22 C[5,6](C[5,6]C[6]N[5])(C[5]C[5]CH)(C[6]C[6]HH)(H){1|C<4>,1|S<2>,2|C<3>,2|H<1>} +M43 C23 C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HS)(H)2{1|C<3>,1|H<1>,1|N<2>,1|O<1>,2|C<4>} +M43 C24 C[6](C[6]C[5,6]HH)(C[6]C[6]O)(SC)(H){1|C<4>,1|H<1>,2|C<3>} +M43 S25 S(C[6]C[6]2H)(CH3) +M43 C26 C(SC[6])(H)3 +M43 C27 C[6](C[6]C[5,6]C[5])(C[6]C[6]HS)(O){2|C<4>,2|H<1>,2|N<2>} +M43 O28 O(C[6]C[6]2) +M43 C29 C[5](C[5]C[6]N[5])(C[5]C[5]CH)(CCHH)(H){3|C<3>} +M43 C30 C(C[5]C[5]2H)(CCHH)(H)2 +M43 C31 C(CC[5]HH)(COO)(H)2 +M43 C32 C(CCHH)(O)2 +M43 O33 O(CCO) +M43 O34 O(CCO) +M43 C35 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(H){1|C<3>} +M43 C36 C(C[5]C[5]2H)(COO)(H)2 +M43 C37 C(CC[5]HH)(O)2 +M43 O38 O(CCO) +M43 O39 O(CCO) +M43 C40 C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]C)(CCHH)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>} +M43 C41 C(C[5]C[5,5]C[5]H)(CCHH)(H)2 +M43 C42 C(CC[5]HH)(COO)(H)2 +M43 C43 C(CCHH)(O)2 +M43 O44 O(CCO) +M43 O45 O(CCO) +M43 C46 C[5,5](C[5,5]N[5]2C)(C[5]C[5]CH)(C[5]C[5]HH)(CH3){1|C<3>,1|H<1>,1|O<1>} +M43 C47 C(C[5,5]C[5,5]C[5]2)(H)3 +M43 C48 C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]O)(H)2{1|C<3>,1|N<2>,2|C<4>,2|H<1>} +M43 C49 C[5](C[5]C[5,5]HH)(N[5]C[5,5]H)(O){1|N<2>,3|C<4>} +M43 O50 O(C[5]C[5]N[5]) +M43 N51 N[5](C[5,5]C[5,5]N[5]C)(C[5]C[5]O)(H){1|C<3>,2|C<4>,2|H<1>} +M43 C52 C[5](C[5]C[5]CC)(C[5]N[5]CH)(CCHH)(H){1|C<4>} +M43 C53 C(C[5]C[5]2H)(CCHH)(H)2 +M43 C54 C(CC[5]HH)(COO)(H)2 +M43 C55 C(CCHH)(O)2 +M43 O56 O(CCO) +M43 O57 O(CCO) +M43 C58 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<4>,1|H<1>} +M43 C59 C(C[5]C[5]2C)(H)3 +M43 C60 C(C[5]C[5]2C)(CNO)(H)2 +M43 C61 C(CC[5]HH)(NHH)(O) +M43 N62 N(CCO)(H)2 +M43 O63 O(CCN) +M43 H04 H(CC[5]CH) +M43 H04A H(CC[5]CH) +M43 H05 H(C[5]C[5,6]C[5]C) +M43 H06 H(C[5]C[5]N[5]C) +M43 H07 H(CC[5]2H) +M43 H07A H(CC[5]2H) +M43 H10 H(C[5]C[5]N[5]C) +M43 H11 H(CC[5,5]C[5]H) +M43 H11A H(CC[5,5]C[5]H) +M43 H15 H(CC[5]2) +M43 H22 H(C[5,6]C[5,6]C[5]C[6]) +M43 H23 H(C[6]C[5,6]C[6]H) +M43 H23A H(C[6]C[5,6]C[6]H) +M43 H24 H(C[6]C[6]2S) +M43 H26 H(CHHS) +M43 H26A H(CHHS) +M43 H26B H(CHHS) +M43 H29 H(C[5]C[5]2C) +M43 H30 H(CC[5]CH) +M43 H30A H(CC[5]CH) +M43 H31 H(CCCH) +M43 H31A H(CCCH) +M43 H35 H(C[5]C[5]2C) +M43 H36 H(CC[5]CH) +M43 H36A H(CC[5]CH) +M43 H40 H(C[5]C[5,5]C[5]C) +M43 H41 H(CC[5]CH) +M43 H41A H(CC[5]CH) +M43 H42 H(CCCH) +M43 H42A H(CCCH) +M43 H47 H(CC[5,5]HH) +M43 H47A H(CC[5,5]HH) +M43 H47B H(CC[5,5]HH) +M43 H48 H(C[5]C[5,5]C[5]H) +M43 H48A H(C[5]C[5,5]C[5]H) +M43 HN51 H(N[5]C[5,5]C[5]) +M43 H52 H(C[5]C[5]2C) +M43 H53 H(CC[5]CH) +M43 H53A H(CC[5]CH) +M43 H54 H(CCCH) +M43 H54A H(CCCH) +M43 H59 H(CC[5]HH) +M43 H59A H(CC[5]HH) +M43 H59B H(CC[5]HH) +M43 H60 H(CC[5]CH) +M43 H60A H(CC[5]CH) +M43 HN62 H(NCH) +M43 HN6A H(NCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -M43 N09 NI SING 1.904 0.020 1.904 0.020 -M43 N13 NI SING 1.904 0.020 1.904 0.020 -M43 NI N17 SING 1.904 0.020 1.904 0.020 -M43 N21 NI SING 1.904 0.020 1.904 0.020 -M43 O01 C02 SING 1.311 0.019 1.311 0.019 -M43 C02 O03 DOUB 1.211 0.019 1.211 0.019 -M43 C02 C04 SING 1.504 0.020 1.504 0.020 -M43 C04 C05 SING 1.519 0.017 1.519 0.017 -M43 C04 H04 SING 1.089 0.010 0.974 0.017 -M43 C04 H04A SING 1.089 0.010 0.974 0.017 -M43 C05 C06 SINGLE 1.524 0.020 1.524 0.020 -M43 C05 C22 SINGLE 1.524 0.020 1.524 0.020 -M43 C05 H05 SING 1.089 0.010 0.986 0.020 -M43 C06 C07 SING 1.530 0.020 1.530 0.020 -M43 C06 N21 SING 1.471 0.020 1.471 0.020 -M43 C06 H06 SING 1.089 0.010 0.985 0.017 -M43 C07 C08 SING 1.501 0.018 1.501 0.018 -M43 C07 H07 SING 1.089 0.010 0.978 0.015 -M43 C07 H07A SING 1.089 0.010 0.978 0.015 -M43 C08 N09 DOUB 1.358 0.020 1.358 0.020 -M43 C08 C58 SING 1.512 0.020 1.512 0.020 -M43 N09 C10 SING 1.472 0.015 1.472 0.015 -M43 C10 C11 SING 1.518 0.019 1.518 0.019 -M43 C10 C52 SINGLE 1.524 0.020 1.524 0.020 -M43 C10 H10 SING 1.089 0.010 0.985 0.017 -M43 C11 C12 SING 1.530 0.020 1.530 0.020 -M43 C11 H11 SING 1.089 0.010 0.979 0.020 -M43 C11 H11A SING 1.089 0.010 0.979 0.020 -M43 C12 N13 SING 1.471 0.020 1.471 0.020 -M43 C12 C46 SINGLE 1.524 0.020 1.524 0.020 -M43 C12 N51 SING 1.471 0.020 1.471 0.020 -M43 N13 C14 DOUB 1.358 0.020 1.358 0.020 -M43 C14 C15 SING 1.377 0.016 1.377 0.016 -M43 C14 C40 SING 1.512 0.017 1.512 0.017 -M43 C15 C16 DOUB 1.377 0.016 1.377 0.016 -M43 C15 H15 SING 1.082 0.013 0.948 0.020 -M43 C16 N17 SING 1.353 0.020 1.353 0.020 -M43 C16 C35 SING 1.514 0.011 1.514 0.011 -M43 N17 C18 SING 1.339 0.020 1.339 0.020 -M43 C18 C19 DOUB 1.427 0.015 1.427 0.015 -M43 C18 C29 SING 1.512 0.020 1.512 0.020 -M43 C19 C20 SING 1.390 0.020 1.390 0.020 -M43 C19 C27 SING 1.480 0.014 1.480 0.014 -M43 C20 N21 DOUB 1.358 0.020 1.358 0.020 -M43 C20 C22 SING 1.514 0.011 1.514 0.011 -M43 C22 C23 SING 1.510 0.013 1.510 0.013 -M43 C22 H22 SING 1.089 0.010 0.985 0.017 -M43 C23 C24 SING 1.518 0.014 1.518 0.014 -M43 C23 H23 SING 1.089 0.010 0.978 0.019 -M43 C23 H23A SING 1.089 0.010 0.978 0.019 -M43 C24 S25 SING 1.832 0.020 1.832 0.020 -M43 C24 C27 SING 1.506 0.016 1.506 0.016 -M43 C24 H24 SING 1.089 0.010 0.988 0.020 -M43 S25 C26 SINGLE 1.810 0.020 1.810 0.020 -M43 C26 H26 SING 1.089 0.010 0.967 0.020 -M43 C26 H26A SING 1.089 0.010 0.967 0.020 -M43 C26 H26B SING 1.089 0.010 0.967 0.020 -M43 C27 O28 DOUB 1.225 0.011 1.225 0.011 -M43 C29 C30 SING 1.543 0.015 1.543 0.015 -M43 C29 C35 SING 1.558 0.020 1.558 0.020 -M43 C29 H29 SING 1.089 0.010 0.983 0.013 -M43 C30 C31 SING 1.519 0.010 1.519 0.010 -M43 C30 H30 SING 1.089 0.010 0.980 0.014 -M43 C30 H30A SING 1.089 0.010 0.980 0.014 -M43 C31 C32 SING 1.500 0.012 1.500 0.012 -M43 C31 H31 SING 1.089 0.010 0.978 0.020 -M43 C31 H31A SING 1.089 0.010 0.978 0.020 -M43 C32 O33 SING 1.311 0.019 1.311 0.019 -M43 C32 O34 DOUB 1.211 0.019 1.211 0.019 -M43 C35 C36 SING 1.525 0.020 1.525 0.020 -M43 C35 H35 SING 1.089 0.010 0.983 0.013 -M43 C36 C37 SING 1.504 0.020 1.504 0.020 -M43 C36 H36 SING 1.089 0.010 0.974 0.017 -M43 C36 H36A SING 1.089 0.010 0.974 0.017 -M43 C37 O38 DOUB 1.211 0.019 1.211 0.019 -M43 C37 O39 SING 1.311 0.019 1.311 0.019 -M43 C40 C41 SING 1.525 0.020 1.525 0.020 -M43 C40 C46 SINGLE 1.524 0.020 1.524 0.020 -M43 C40 H40 SING 1.089 0.010 0.988 0.020 -M43 C41 C42 SING 1.519 0.010 1.519 0.010 -M43 C41 H41 SING 1.089 0.010 0.980 0.014 -M43 C41 H41A SING 1.089 0.010 0.980 0.014 -M43 C42 C43 SING 1.500 0.012 1.500 0.012 -M43 C42 H42 SING 1.089 0.010 0.978 0.020 -M43 C42 H42A SING 1.089 0.010 0.978 0.020 -M43 C43 O44 DOUB 1.211 0.019 1.211 0.019 -M43 C43 O45 SING 1.311 0.019 1.311 0.019 -M43 C46 C47 SING 1.532 0.019 1.532 0.019 -M43 C46 C48 SING 1.538 0.018 1.538 0.018 -M43 C47 H47 SING 1.089 0.010 0.968 0.020 -M43 C47 H47A SING 1.089 0.010 0.968 0.020 -M43 C47 H47B SING 1.089 0.010 0.968 0.020 -M43 C48 C49 SING 1.492 0.017 1.492 0.017 -M43 C48 H48 SING 1.089 0.010 0.974 0.010 -M43 C48 H48A SING 1.089 0.010 0.974 0.010 -M43 C49 O50 DOUB 1.235 0.012 1.235 0.012 -M43 C49 N51 SING 1.332 0.013 1.332 0.013 -M43 N51 HN51 SING 1.016 0.010 0.858 0.015 -M43 C52 C53 SING 1.530 0.012 1.530 0.012 -M43 C52 C58 SINGLE 1.524 0.020 1.524 0.020 -M43 C52 H52 SING 1.089 0.010 0.982 0.019 -M43 C53 C54 SING 1.519 0.010 1.519 0.010 -M43 C53 H53 SING 1.089 0.010 0.980 0.014 -M43 C53 H53A SING 1.089 0.010 0.980 0.014 -M43 C54 C55 SING 1.500 0.012 1.500 0.012 -M43 C54 H54 SING 1.089 0.010 0.978 0.020 -M43 C54 H54A SING 1.089 0.010 0.978 0.020 -M43 C55 O56 DOUB 1.211 0.019 1.211 0.019 -M43 C55 O57 SING 1.311 0.019 1.311 0.019 -M43 C58 C59 SING 1.539 0.010 1.539 0.010 -M43 C58 C60 SING 1.525 0.020 1.525 0.020 -M43 C59 H59 SING 1.089 0.010 0.974 0.020 -M43 C59 H59A SING 1.089 0.010 0.974 0.020 -M43 C59 H59B SING 1.089 0.010 0.974 0.020 -M43 C60 C61 SING 1.518 0.010 1.518 0.010 -M43 C60 H60 SING 1.089 0.010 0.964 0.010 -M43 C60 H60A SING 1.089 0.010 0.964 0.010 -M43 C61 N62 SING 1.324 0.014 1.324 0.014 -M43 C61 O63 DOUB 1.237 0.015 1.237 0.015 -M43 N62 HN62 SING 1.016 0.010 0.881 0.020 -M43 N62 HN6A SING 1.016 0.010 0.881 0.020 -M43 O01 H49 SING 0.970 0.012 0.888 0.020 -M43 O33 H50 SING 0.970 0.012 0.888 0.020 -M43 O39 H51 SING 0.970 0.012 0.888 0.020 -M43 O45 H521 SING 0.970 0.012 0.888 0.020 -M43 O57 H531 SING 0.970 0.012 0.888 0.020 +M43 N09 NI SINGLE n 2.1 0.06 2.1 0.06 +M43 N13 NI SINGLE n 2.1 0.06 2.1 0.06 +M43 NI N17 SINGLE n 2.1 0.06 2.1 0.06 +M43 N21 NI SINGLE n 2.1 0.06 2.1 0.06 +M43 O01 C02 SINGLE n 1.249 0.0161 1.249 0.0161 +M43 C02 O03 DOUBLE n 1.249 0.0161 1.249 0.0161 +M43 C02 C04 SINGLE n 1.518 0.0135 1.518 0.0135 +M43 C04 C05 SINGLE n 1.525 0.0150 1.525 0.0150 +M43 C05 C06 SINGLE n 1.532 0.0123 1.532 0.0123 +M43 C05 C22 SINGLE n 1.544 0.0168 1.544 0.0168 +M43 C06 C07 SINGLE n 1.516 0.0172 1.516 0.0172 +M43 C06 N21 SINGLE n 1.479 0.0100 1.479 0.0100 +M43 C07 C08 SINGLE n 1.490 0.0157 1.490 0.0157 +M43 C08 N09 DOUBLE n 1.271 0.0134 1.271 0.0134 +M43 C08 C58 SINGLE n 1.521 0.0180 1.521 0.0180 +M43 N09 C10 SINGLE n 1.473 0.0164 1.473 0.0164 +M43 C10 C11 SINGLE n 1.535 0.0179 1.535 0.0179 +M43 C10 C52 SINGLE n 1.533 0.0142 1.533 0.0142 +M43 C11 C12 SINGLE n 1.535 0.0107 1.535 0.0107 +M43 C12 N13 SINGLE n 1.473 0.0121 1.473 0.0121 +M43 C12 C46 SINGLE n 1.568 0.0100 1.568 0.0100 +M43 C12 N51 SINGLE n 1.458 0.0167 1.458 0.0167 +M43 N13 C14 DOUBLE n 1.294 0.0168 1.294 0.0168 +M43 C14 C15 SINGLE n 1.369 0.0200 1.369 0.0200 +M43 C14 C40 SINGLE n 1.518 0.0114 1.518 0.0114 +M43 C15 C16 DOUBLE n 1.369 0.0200 1.369 0.0200 +M43 C16 N17 SINGLE n 1.355 0.0191 1.355 0.0191 +M43 C16 C35 SINGLE n 1.518 0.0114 1.518 0.0114 +M43 N17 C18 SINGLE n 1.366 0.0100 1.366 0.0100 +M43 C18 C19 DOUBLE n 1.459 0.0200 1.459 0.0200 +M43 C18 C29 SINGLE n 1.508 0.0102 1.508 0.0102 +M43 C19 C20 SINGLE n 1.348 0.0200 1.348 0.0200 +M43 C19 C27 SINGLE n 1.385 0.0200 1.385 0.0200 +M43 C20 N21 DOUBLE n 1.278 0.0103 1.278 0.0103 +M43 C20 C22 SINGLE n 1.506 0.0200 1.506 0.0200 +M43 C22 C23 SINGLE n 1.522 0.0100 1.522 0.0100 +M43 C23 C24 SINGLE n 1.522 0.0128 1.522 0.0128 +M43 C24 S25 SINGLE n 1.830 0.0200 1.830 0.0200 +M43 C24 C27 SINGLE n 1.505 0.0148 1.505 0.0148 +M43 S25 C26 SINGLE n 1.794 0.0200 1.794 0.0200 +M43 C27 O28 DOUBLE n 1.223 0.0115 1.223 0.0115 +M43 C29 C30 SINGLE n 1.529 0.0151 1.529 0.0151 +M43 C29 C35 SINGLE n 1.541 0.0154 1.541 0.0154 +M43 C30 C31 SINGLE n 1.526 0.0118 1.526 0.0118 +M43 C31 C32 SINGLE n 1.518 0.0135 1.518 0.0135 +M43 C32 O33 SINGLE n 1.249 0.0161 1.249 0.0161 +M43 C32 O34 DOUBLE n 1.249 0.0161 1.249 0.0161 +M43 C35 C36 SINGLE n 1.524 0.0163 1.524 0.0163 +M43 C36 C37 SINGLE n 1.518 0.0135 1.518 0.0135 +M43 C37 O38 DOUBLE n 1.249 0.0161 1.249 0.0161 +M43 C37 O39 SINGLE n 1.249 0.0161 1.249 0.0161 +M43 C40 C41 SINGLE n 1.533 0.0158 1.533 0.0158 +M43 C40 C46 SINGLE n 1.562 0.0104 1.562 0.0104 +M43 C41 C42 SINGLE n 1.529 0.0107 1.529 0.0107 +M43 C42 C43 SINGLE n 1.518 0.0135 1.518 0.0135 +M43 C43 O44 DOUBLE n 1.249 0.0161 1.249 0.0161 +M43 C43 O45 SINGLE n 1.249 0.0161 1.249 0.0161 +M43 C46 C47 SINGLE n 1.531 0.0129 1.531 0.0129 +M43 C46 C48 SINGLE n 1.536 0.0100 1.536 0.0100 +M43 C48 C49 SINGLE n 1.503 0.0135 1.503 0.0135 +M43 C49 O50 DOUBLE n 1.236 0.0100 1.236 0.0100 +M43 C49 N51 SINGLE n 1.335 0.0103 1.335 0.0103 +M43 C52 C53 SINGLE n 1.525 0.0100 1.525 0.0100 +M43 C52 C58 SINGLE n 1.556 0.0187 1.556 0.0187 +M43 C53 C54 SINGLE n 1.521 0.0187 1.521 0.0187 +M43 C54 C55 SINGLE n 1.518 0.0135 1.518 0.0135 +M43 C55 O56 DOUBLE n 1.249 0.0161 1.249 0.0161 +M43 C55 O57 SINGLE n 1.249 0.0161 1.249 0.0161 +M43 C58 C59 SINGLE n 1.538 0.0100 1.538 0.0100 +M43 C58 C60 SINGLE n 1.547 0.0134 1.547 0.0134 +M43 C60 C61 SINGLE n 1.516 0.0100 1.516 0.0100 +M43 C61 N62 SINGLE n 1.329 0.0100 1.329 0.0100 +M43 C61 O63 DOUBLE n 1.236 0.0100 1.236 0.0100 +M43 C04 H04 SINGLE n 1.092 0.0100 0.975 0.0153 +M43 C04 H04A SINGLE n 1.092 0.0100 0.975 0.0153 +M43 C05 H05 SINGLE n 1.092 0.0100 0.990 0.0164 +M43 C06 H06 SINGLE n 1.092 0.0100 0.988 0.0192 +M43 C07 H07 SINGLE n 1.092 0.0100 0.980 0.0183 +M43 C07 H07A SINGLE n 1.092 0.0100 0.980 0.0183 +M43 C10 H10 SINGLE n 1.092 0.0100 0.988 0.0162 +M43 C11 H11 SINGLE n 1.092 0.0100 0.981 0.0162 +M43 C11 H11A SINGLE n 1.092 0.0100 0.981 0.0162 +M43 C15 H15 SINGLE n 1.085 0.0150 0.943 0.0200 +M43 C22 H22 SINGLE n 1.092 0.0100 0.990 0.0186 +M43 C23 H23 SINGLE n 1.092 0.0100 0.977 0.0141 +M43 C23 H23A SINGLE n 1.092 0.0100 0.977 0.0141 +M43 C24 H24 SINGLE n 1.092 0.0100 0.989 0.0172 +M43 C26 H26 SINGLE n 1.092 0.0100 0.975 0.0110 +M43 C26 H26A SINGLE n 1.092 0.0100 0.975 0.0110 +M43 C26 H26B SINGLE n 1.092 0.0100 0.975 0.0110 +M43 C29 H29 SINGLE n 1.092 0.0100 0.994 0.0124 +M43 C30 H30 SINGLE n 1.092 0.0100 0.985 0.0191 +M43 C30 H30A SINGLE n 1.092 0.0100 0.985 0.0191 +M43 C31 H31 SINGLE n 1.092 0.0100 0.981 0.0172 +M43 C31 H31A SINGLE n 1.092 0.0100 0.981 0.0172 +M43 C35 H35 SINGLE n 1.092 0.0100 0.991 0.0125 +M43 C36 H36 SINGLE n 1.092 0.0100 0.981 0.0114 +M43 C36 H36A SINGLE n 1.092 0.0100 0.981 0.0114 +M43 C40 H40 SINGLE n 1.092 0.0100 0.989 0.0172 +M43 C41 H41 SINGLE n 1.092 0.0100 0.988 0.0200 +M43 C41 H41A SINGLE n 1.092 0.0100 0.988 0.0200 +M43 C42 H42 SINGLE n 1.092 0.0100 0.981 0.0172 +M43 C42 H42A SINGLE n 1.092 0.0100 0.981 0.0172 +M43 C47 H47 SINGLE n 1.092 0.0100 0.970 0.0200 +M43 C47 H47A SINGLE n 1.092 0.0100 0.970 0.0200 +M43 C47 H47B SINGLE n 1.092 0.0100 0.970 0.0200 +M43 C48 H48 SINGLE n 1.092 0.0100 0.980 0.0142 +M43 C48 H48A SINGLE n 1.092 0.0100 0.980 0.0142 +M43 N51 HN51 SINGLE n 1.013 0.0120 0.862 0.0100 +M43 C52 H52 SINGLE n 1.092 0.0100 0.991 0.0126 +M43 C53 H53 SINGLE n 1.092 0.0100 0.982 0.0146 +M43 C53 H53A SINGLE n 1.092 0.0100 0.982 0.0146 +M43 C54 H54 SINGLE n 1.092 0.0100 0.981 0.0172 +M43 C54 H54A SINGLE n 1.092 0.0100 0.981 0.0172 +M43 C59 H59 SINGLE n 1.092 0.0100 0.976 0.0200 +M43 C59 H59A SINGLE n 1.092 0.0100 0.976 0.0200 +M43 C59 H59B SINGLE n 1.092 0.0100 0.976 0.0200 +M43 C60 H60 SINGLE n 1.092 0.0100 0.970 0.0132 +M43 C60 H60A SINGLE n 1.092 0.0100 0.970 0.0132 +M43 N62 HN62 SINGLE n 1.013 0.0120 0.887 0.0200 +M43 N62 HN6A SINGLE n 1.013 0.0120 0.887 0.0200 loop_ _chem_comp_angle.comp_id @@ -280,255 +388,244 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -M43 N09 NI N13 90.000 3.00 -M43 N09 NI N13 180.000 3.00 -M43 N09 NI N17 90.000 3.00 -M43 N09 NI N17 180.000 3.00 -M43 N09 NI N21 90.000 3.00 -M43 N09 NI N21 180.000 3.00 -M43 N13 NI N17 90.000 3.00 -M43 N13 NI N17 180.000 3.00 -M43 N13 NI N21 90.000 3.00 -M43 N13 NI N21 180.000 3.00 -M43 N17 NI N21 90.000 3.00 -M43 N17 NI N21 180.000 3.00 -M43 C02 O01 H49 110.447 3.00 -M43 O01 C02 O03 123.120 1.34 -M43 O01 C02 C04 112.607 1.75 -M43 O03 C02 C04 124.273 1.34 -M43 C02 C04 C05 112.870 2.69 -M43 C02 C04 H04 108.901 0.22 -M43 C02 C04 H04A 108.901 0.22 -M43 C05 C04 H04 108.800 0.39 -M43 C05 C04 H04A 108.800 0.39 -M43 H04 C04 H04A 107.537 0.98 -M43 C04 C05 C06 113.588 2.91 -M43 C04 C05 C22 113.588 2.91 -M43 C04 C05 H05 108.594 1.70 -M43 C06 C05 C22 112.190 0.44 -M43 C06 C05 H05 108.688 1.25 -M43 C22 C05 H05 108.688 1.25 -M43 C05 C06 C07 113.148 3.00 -M43 C05 C06 N21 104.683 3.00 -M43 C05 C06 H06 109.123 2.27 -M43 C07 C06 N21 113.154 3.00 -M43 C07 C06 H06 108.379 2.22 -M43 N21 C06 H06 110.311 1.43 -M43 C06 C07 C08 110.243 3.00 -M43 C06 C07 H07 109.536 1.11 -M43 C06 C07 H07A 109.536 1.11 -M43 C08 C07 H07 109.587 0.94 -M43 C08 C07 H07A 109.587 0.94 -M43 H07 C07 H07A 108.485 0.61 -M43 C07 C08 N09 124.016 3.00 -M43 C07 C08 C58 122.673 3.00 -M43 N09 C08 C58 113.311 2.04 -M43 NI N09 C08 125.954 3.00 -M43 NI N09 C10 118.830 3.00 -M43 C08 N09 C10 115.215 0.45 -M43 N09 C10 C11 113.154 3.00 -M43 N09 C10 C52 104.683 3.00 -M43 N09 C10 H10 109.709 2.98 -M43 C11 C10 C52 113.148 3.00 -M43 C11 C10 H10 108.814 1.87 -M43 C52 C10 H10 109.123 2.27 -M43 C10 C11 C12 110.515 2.92 -M43 C10 C11 H11 109.359 0.89 -M43 C10 C11 H11A 109.359 0.89 -M43 C12 C11 H11 109.262 0.66 -M43 C12 C11 H11A 109.262 0.66 -M43 H11 C11 H11A 108.007 1.20 -M43 C11 C12 N13 113.154 3.00 -M43 C11 C12 C46 113.148 3.00 -M43 C11 C12 N51 113.154 3.00 -M43 N13 C12 C46 104.683 3.00 -M43 N13 C12 N51 109.471 3.00 -M43 C46 C12 N51 104.683 3.00 -M43 NI N13 C12 122.294 3.00 -M43 NI N13 C14 119.026 3.00 -M43 C12 N13 C14 118.680 0.45 -M43 N13 C14 C15 120.032 3.00 -M43 N13 C14 C40 116.625 0.72 -M43 C15 C14 C40 123.343 2.89 -M43 C14 C15 C16 123.109 0.58 -M43 C14 C15 H15 118.446 0.69 -M43 C16 C15 H15 118.446 0.69 -M43 C15 C16 N17 119.781 1.74 -M43 C15 C16 C35 126.577 3.00 -M43 N17 C16 C35 113.642 1.31 -M43 NI N17 C16 119.026 3.00 -M43 NI N17 C18 119.576 3.00 -M43 C16 N17 C18 121.398 3.00 -M43 N17 C18 C19 120.583 3.00 -M43 N17 C18 C29 120.336 0.30 -M43 C19 C18 C29 119.081 3.00 -M43 C18 C19 C20 120.106 3.00 -M43 C18 C19 C27 119.947 2.09 -M43 C20 C19 C27 119.947 2.09 -M43 C19 C20 N21 120.583 3.00 -M43 C19 C20 C22 123.864 3.00 -M43 N21 C20 C22 115.553 0.72 -M43 NI N21 C06 118.275 3.00 -M43 NI N21 C20 119.576 3.00 -M43 C06 N21 C20 122.149 3.00 -M43 C05 C22 C20 106.245 3.00 -M43 C05 C22 C23 113.148 3.00 -M43 C05 C22 H22 109.123 2.27 -M43 C20 C22 C23 111.808 3.00 -M43 C20 C22 H22 109.036 1.67 -M43 C23 C22 H22 108.814 1.87 -M43 C22 C23 C24 111.073 2.49 -M43 C22 C23 H23 108.994 0.60 -M43 C22 C23 H23A 108.994 0.60 -M43 C24 C23 H23 109.891 0.95 -M43 C24 C23 H23A 109.891 0.95 -M43 H23 C23 H23A 108.062 1.22 -M43 C23 C24 S25 110.264 2.77 -M43 C23 C24 C27 111.440 2.90 -M43 C23 C24 H24 108.833 1.27 -M43 S25 C24 C27 109.358 3.00 -M43 S25 C24 H24 108.219 1.39 -M43 C27 C24 H24 108.885 1.24 -M43 C24 S25 C26 102.056 1.97 -M43 S25 C26 H26 109.463 3.00 -M43 S25 C26 H26A 109.463 3.00 -M43 S25 C26 H26B 109.463 3.00 -M43 H26 C26 H26A 109.465 1.44 -M43 H26 C26 H26B 109.465 1.44 -M43 H26A C26 H26B 109.465 1.44 -M43 C19 C27 C24 119.257 3.00 -M43 C19 C27 O28 120.679 0.90 -M43 C24 C27 O28 120.063 2.23 -M43 C18 C29 C30 111.867 3.00 -M43 C18 C29 C35 103.450 1.20 -M43 C18 C29 H29 110.156 2.19 -M43 C30 C29 C35 113.588 2.91 -M43 C30 C29 H29 109.505 1.32 -M43 C35 C29 H29 108.513 0.95 -M43 C29 C30 C31 113.885 1.96 -M43 C29 C30 H30 108.757 0.43 -M43 C29 C30 H30A 108.757 0.43 -M43 C31 C30 H30 109.027 0.39 -M43 C31 C30 H30A 109.027 0.39 -M43 H30 C30 H30A 107.566 0.73 -M43 C30 C31 C32 113.752 1.22 -M43 C30 C31 H31 108.705 0.27 -M43 C30 C31 H31A 108.705 0.27 -M43 C32 C31 H31 108.528 0.87 -M43 C32 C31 H31A 108.528 0.87 -M43 H31 C31 H31A 107.724 1.61 -M43 C31 C32 O33 113.315 1.57 -M43 C31 C32 O34 123.754 1.42 -M43 O33 C32 O34 122.931 1.34 -M43 C32 O33 H50 110.447 3.00 -M43 C16 C35 C29 108.990 3.00 -M43 C16 C35 C36 111.867 3.00 -M43 C16 C35 H35 110.427 0.54 -M43 C29 C35 C36 113.588 2.91 -M43 C29 C35 H35 108.513 0.95 -M43 C36 C35 H35 108.336 2.00 -M43 C35 C36 C37 112.870 2.69 -M43 C35 C36 H36 109.153 0.54 -M43 C35 C36 H36A 109.153 0.54 -M43 C37 C36 H36 108.901 0.22 -M43 C37 C36 H36A 108.901 0.22 -M43 H36 C36 H36A 107.537 0.98 -M43 C36 C37 O38 124.273 1.34 -M43 C36 C37 O39 112.607 1.75 -M43 O38 C37 O39 123.120 1.34 -M43 C37 O39 H51 110.447 3.00 -M43 C14 C40 C41 111.867 3.00 -M43 C14 C40 C46 101.775 0.23 -M43 C14 C40 H40 108.400 2.93 -M43 C41 C40 C46 119.188 3.00 -M43 C41 C40 H40 108.260 1.96 -M43 C46 C40 H40 108.062 2.16 -M43 C40 C41 C42 113.200 2.66 -M43 C40 C41 H41 108.468 0.44 -M43 C40 C41 H41A 108.468 0.44 -M43 C42 C41 H41 109.027 0.39 -M43 C42 C41 H41A 109.027 0.39 -M43 H41 C41 H41A 107.566 0.73 -M43 C41 C42 C43 113.752 1.22 -M43 C41 C42 H42 108.705 0.27 -M43 C41 C42 H42A 108.705 0.27 -M43 C43 C42 H42 108.528 0.87 -M43 C43 C42 H42A 108.528 0.87 -M43 H42 C42 H42A 107.724 1.61 -M43 C42 C43 O44 123.754 1.42 -M43 C42 C43 O45 113.315 1.57 -M43 O44 C43 O45 122.931 1.34 -M43 C43 O45 H521 110.447 3.00 -M43 C12 C46 C40 104.671 3.00 -M43 C12 C46 C47 113.588 2.91 -M43 C12 C46 C48 104.671 3.00 -M43 C40 C46 C47 112.124 3.00 -M43 C40 C46 C48 104.117 3.00 -M43 C47 C46 C48 109.795 1.88 -M43 C46 C47 H47 109.600 0.15 -M43 C46 C47 H47A 109.600 0.15 -M43 C46 C47 H47B 109.600 0.15 -M43 H47 C47 H47A 109.316 1.71 -M43 H47 C47 H47B 109.316 1.71 -M43 H47A C47 H47B 109.316 1.71 -M43 C46 C48 C49 106.087 2.52 -M43 C46 C48 H48 110.639 3.00 -M43 C46 C48 H48A 110.639 3.00 -M43 C49 C48 H48 109.913 1.56 -M43 C49 C48 H48A 109.913 1.56 -M43 H48 C48 H48A 108.657 0.16 -M43 C48 C49 O50 127.440 1.80 -M43 C48 C49 N51 108.079 0.57 -M43 O50 C49 N51 124.481 0.40 -M43 C12 N51 C49 115.220 0.50 -M43 C12 N51 HN51 121.074 3.00 -M43 C49 N51 HN51 123.707 2.42 -M43 C10 C52 C53 111.998 1.16 -M43 C10 C52 C58 102.764 0.45 -M43 C10 C52 H52 108.688 1.25 -M43 C53 C52 C58 113.588 2.91 -M43 C53 C52 H52 108.170 1.15 -M43 C58 C52 H52 107.459 1.27 -M43 C52 C53 C54 114.628 1.80 -M43 C52 C53 H53 108.622 0.55 -M43 C52 C53 H53A 108.622 0.55 -M43 C54 C53 H53 109.027 0.39 -M43 C54 C53 H53A 109.027 0.39 -M43 H53 C53 H53A 107.566 0.73 -M43 C53 C54 C55 113.752 1.22 -M43 C53 C54 H54 108.705 0.27 -M43 C53 C54 H54A 108.705 0.27 -M43 C55 C54 H54 108.528 0.87 -M43 C55 C54 H54A 108.528 0.87 -M43 H54 C54 H54A 107.724 1.61 -M43 C54 C55 O56 123.754 1.42 -M43 C54 C55 O57 113.315 1.57 -M43 O56 C55 O57 122.931 1.34 -M43 C55 O57 H531 110.447 3.00 -M43 C08 C58 C52 109.471 3.00 -M43 C08 C58 C59 111.867 3.00 -M43 C08 C58 C60 111.867 3.00 -M43 C52 C58 C59 112.394 2.70 -M43 C52 C58 C60 113.588 2.91 -M43 C59 C58 C60 110.548 2.31 -M43 C58 C59 H59 109.458 3.00 -M43 C58 C59 H59A 109.458 3.00 -M43 C58 C59 H59B 109.458 3.00 -M43 H59 C59 H59A 109.335 1.49 -M43 H59 C59 H59B 109.335 1.49 -M43 H59A C59 H59B 109.335 1.49 -M43 C58 C60 C61 112.870 2.69 -M43 C58 C60 H60 108.281 0.16 -M43 C58 C60 H60A 108.281 0.16 -M43 C61 C60 H60 108.365 0.13 -M43 C61 C60 H60A 108.365 0.13 -M43 H60 C60 H60A 107.442 3.00 -M43 C60 C61 N62 116.694 1.89 -M43 C60 C61 O63 121.003 1.83 -M43 N62 C61 O63 122.303 1.02 -M43 C61 N62 HN62 119.962 2.39 -M43 C61 N62 HN6A 119.962 2.39 -M43 HN62 N62 HN6A 120.075 3.00 +M43 NI N09 C08 125.9360 5.0 +M43 NI N09 C10 125.9360 5.0 +M43 NI N13 C12 126.0560 5.0 +M43 NI N13 C14 126.0560 5.0 +M43 NI N17 C16 125.8525 5.0 +M43 NI N17 C18 125.8525 5.0 +M43 NI N21 C06 126.1775 5.0 +M43 NI N21 C20 126.1775 5.0 +M43 O01 C02 O03 125.999 3.00 +M43 O01 C02 C04 117.000 3.00 +M43 O03 C02 C04 117.000 3.00 +M43 C02 C04 C05 112.827 3.00 +M43 C02 C04 H04 108.667 1.50 +M43 C02 C04 H04A 108.667 1.50 +M43 C05 C04 H04 108.631 1.50 +M43 C05 C04 H04A 108.631 1.50 +M43 H04 C04 H04A 107.733 1.50 +M43 C04 C05 C06 113.530 3.00 +M43 C04 C05 C22 115.715 3.00 +M43 C04 C05 H05 108.224 2.51 +M43 C06 C05 C22 104.071 2.36 +M43 C06 C05 H05 108.340 1.99 +M43 C22 C05 H05 108.361 1.50 +M43 C05 C06 C07 118.538 3.00 +M43 C05 C06 N21 104.755 3.00 +M43 C05 C06 H06 108.931 3.00 +M43 C07 C06 N21 110.055 3.00 +M43 C07 C06 H06 109.175 1.50 +M43 N21 C06 H06 108.777 1.50 +M43 C06 C07 C08 112.855 3.00 +M43 C06 C07 H07 109.047 1.50 +M43 C06 C07 H07A 109.047 1.50 +M43 C08 C07 H07 109.451 1.50 +M43 C08 C07 H07A 109.451 1.50 +M43 H07 C07 H07A 107.466 1.50 +M43 C07 C08 N09 123.357 3.00 +M43 C07 C08 C58 122.633 3.00 +M43 N09 C08 C58 114.010 2.95 +M43 C08 N09 C10 108.128 3.00 +M43 N09 C10 C11 110.055 3.00 +M43 N09 C10 C52 104.755 3.00 +M43 N09 C10 H10 110.121 1.50 +M43 C11 C10 C52 113.530 3.00 +M43 C11 C10 H10 108.531 2.84 +M43 C52 C10 H10 110.152 2.22 +M43 C10 C11 C12 119.045 3.00 +M43 C10 C11 H11 109.243 1.50 +M43 C10 C11 H11A 109.243 1.50 +M43 C12 C11 H11 108.255 1.50 +M43 C12 C11 H11A 108.255 1.50 +M43 H11 C11 H11A 107.086 1.50 +M43 C11 C12 N13 109.318 2.92 +M43 C11 C12 C46 115.105 3.00 +M43 C11 C12 N51 111.721 1.50 +M43 N13 C12 C46 104.598 1.76 +M43 N13 C12 N51 112.189 3.00 +M43 C46 C12 N51 103.112 1.50 +M43 C12 N13 C14 107.888 3.00 +M43 N13 C14 C15 124.145 3.00 +M43 N13 C14 C40 113.240 2.95 +M43 C15 C14 C40 122.616 3.00 +M43 C14 C15 C16 124.283 3.00 +M43 C14 C15 H15 117.859 2.75 +M43 C16 C15 H15 117.859 2.75 +M43 C15 C16 N17 123.425 3.00 +M43 C15 C16 C35 123.392 3.00 +M43 N17 C16 C35 113.183 1.78 +M43 C16 N17 C18 108.295 1.50 +M43 N17 C18 C19 124.332 3.00 +M43 N17 C18 C29 111.997 1.50 +M43 C19 C18 C29 123.671 3.00 +M43 C18 C19 C20 118.881 3.00 +M43 C18 C19 C27 123.417 3.00 +M43 C20 C19 C27 117.702 2.75 +M43 C19 C20 N21 124.079 3.00 +M43 C19 C20 C22 121.595 3.00 +M43 N21 C20 C22 114.326 2.49 +M43 C06 N21 C20 107.645 1.50 +M43 C05 C22 C20 102.121 3.00 +M43 C05 C22 C23 114.648 3.00 +M43 C05 C22 H22 108.129 1.50 +M43 C20 C22 C23 109.251 3.00 +M43 C20 C22 H22 107.201 1.50 +M43 C23 C22 H22 108.414 2.16 +M43 C22 C23 C24 111.389 3.00 +M43 C22 C23 H23 109.623 1.50 +M43 C22 C23 H23A 109.623 1.50 +M43 C24 C23 H23 109.134 1.50 +M43 C24 C23 H23A 109.134 1.50 +M43 H23 C23 H23A 107.946 1.50 +M43 C23 C24 S25 110.067 3.00 +M43 C23 C24 C27 111.053 2.87 +M43 C23 C24 H24 108.722 3.00 +M43 S25 C24 C27 107.200 3.00 +M43 S25 C24 H24 108.253 1.92 +M43 C27 C24 H24 108.732 1.50 +M43 C24 S25 C26 101.634 3.00 +M43 S25 C26 H26 109.458 1.50 +M43 S25 C26 H26A 109.458 1.50 +M43 S25 C26 H26B 109.458 1.50 +M43 H26 C26 H26A 109.529 3.00 +M43 H26 C26 H26B 109.529 3.00 +M43 H26A C26 H26B 109.529 3.00 +M43 C19 C27 C24 119.786 3.00 +M43 C19 C27 O28 120.859 1.77 +M43 C24 C27 O28 119.356 2.31 +M43 C18 C29 C30 113.181 3.00 +M43 C18 C29 C35 101.706 1.50 +M43 C18 C29 H29 109.880 3.00 +M43 C30 C29 C35 114.087 3.00 +M43 C30 C29 H29 109.079 1.50 +M43 C35 C29 H29 109.518 3.00 +M43 C29 C30 C31 114.776 1.50 +M43 C29 C30 H30 108.741 1.50 +M43 C29 C30 H30A 108.741 1.50 +M43 C31 C30 H30 108.901 1.50 +M43 C31 C30 H30A 108.901 1.50 +M43 H30 C30 H30A 107.711 1.50 +M43 C30 C31 C32 113.560 3.00 +M43 C30 C31 H31 108.907 1.50 +M43 C30 C31 H31A 108.907 1.50 +M43 C32 C31 H31 108.600 1.50 +M43 C32 C31 H31A 108.600 1.50 +M43 H31 C31 H31A 107.539 1.50 +M43 C31 C32 O33 118.035 1.95 +M43 C31 C32 O34 118.035 1.95 +M43 O33 C32 O34 123.930 1.82 +M43 C16 C35 C29 101.953 1.50 +M43 C16 C35 C36 111.549 3.00 +M43 C16 C35 H35 111.033 3.00 +M43 C29 C35 C36 113.530 3.00 +M43 C29 C35 H35 109.667 3.00 +M43 C36 C35 H35 108.346 3.00 +M43 C35 C36 C37 112.827 3.00 +M43 C35 C36 H36 108.626 1.50 +M43 C35 C36 H36A 108.626 1.50 +M43 C37 C36 H36 108.667 1.50 +M43 C37 C36 H36A 108.667 1.50 +M43 H36 C36 H36A 107.554 1.50 +M43 C36 C37 O38 117.000 3.00 +M43 C36 C37 O39 117.000 3.00 +M43 O38 C37 O39 125.999 3.00 +M43 C14 C40 C41 111.549 3.00 +M43 C14 C40 C46 103.456 3.00 +M43 C14 C40 H40 110.301 3.00 +M43 C41 C40 C46 114.165 3.00 +M43 C41 C40 H40 107.866 2.18 +M43 C46 C40 H40 108.031 2.18 +M43 C40 C41 C42 113.970 3.00 +M43 C40 C41 H41 108.487 1.50 +M43 C40 C41 H41A 108.487 1.50 +M43 C42 C41 H41 108.714 1.50 +M43 C42 C41 H41A 108.714 1.50 +M43 H41 C41 H41A 107.238 1.50 +M43 C41 C42 C43 113.560 3.00 +M43 C41 C42 H42 108.868 1.50 +M43 C41 C42 H42A 108.868 1.50 +M43 C43 C42 H42 108.600 1.50 +M43 C43 C42 H42A 108.600 1.50 +M43 H42 C42 H42A 107.539 1.50 +M43 C42 C43 O44 118.035 1.95 +M43 C42 C43 O45 118.035 1.95 +M43 O44 C43 O45 123.930 1.82 +M43 C12 C46 C40 104.207 3.00 +M43 C12 C46 C47 115.424 1.50 +M43 C12 C46 C48 104.797 3.00 +M43 C40 C46 C47 113.988 1.50 +M43 C40 C46 C48 116.206 3.00 +M43 C47 C46 C48 110.913 1.50 +M43 C46 C47 H47 109.854 1.50 +M43 C46 C47 H47A 109.854 1.50 +M43 C46 C47 H47B 109.854 1.50 +M43 H47 C47 H47A 109.245 3.00 +M43 H47 C47 H47B 109.245 3.00 +M43 H47A C47 H47B 109.245 3.00 +M43 C46 C48 C49 103.456 3.00 +M43 C46 C48 H48 110.354 1.50 +M43 C46 C48 H48A 110.354 1.50 +M43 C49 C48 H48 110.552 1.50 +M43 C49 C48 H48A 110.552 1.50 +M43 H48 C48 H48A 108.834 1.85 +M43 C48 C49 O50 126.747 1.50 +M43 C48 C49 N51 108.591 1.50 +M43 O50 C49 N51 124.662 1.50 +M43 C12 N51 C49 113.028 1.50 +M43 C12 N51 HN51 123.866 3.00 +M43 C49 N51 HN51 123.106 1.50 +M43 C10 C52 C53 115.458 3.00 +M43 C10 C52 C58 104.595 3.00 +M43 C10 C52 H52 107.700 2.40 +M43 C53 C52 C58 113.530 3.00 +M43 C53 C52 H52 107.860 2.04 +M43 C58 C52 H52 107.215 1.50 +M43 C52 C53 C54 113.680 2.22 +M43 C52 C53 H53 108.584 1.50 +M43 C52 C53 H53A 108.584 1.50 +M43 C54 C53 H53 108.901 1.50 +M43 C54 C53 H53A 108.901 1.50 +M43 H53 C53 H53A 107.711 1.50 +M43 C53 C54 C55 113.560 3.00 +M43 C53 C54 H54 108.907 1.50 +M43 C53 C54 H54A 108.907 1.50 +M43 C55 C54 H54 108.600 1.50 +M43 C55 C54 H54A 108.600 1.50 +M43 H54 C54 H54A 107.539 1.50 +M43 C54 C55 O56 118.035 1.95 +M43 C54 C55 O57 118.035 1.95 +M43 O56 C55 O57 123.930 1.82 +M43 C08 C58 C52 103.889 3.00 +M43 C08 C58 C59 111.549 3.00 +M43 C08 C58 C60 111.549 3.00 +M43 C52 C58 C59 112.967 3.00 +M43 C52 C58 C60 111.777 3.00 +M43 C59 C58 C60 110.778 1.50 +M43 C58 C59 H59 109.463 1.50 +M43 C58 C59 H59A 109.463 1.50 +M43 C58 C59 H59B 109.463 1.50 +M43 H59 C59 H59A 109.332 1.58 +M43 H59 C59 H59B 109.332 1.58 +M43 H59A C59 H59B 109.332 1.58 +M43 C58 C60 C61 115.438 2.39 +M43 C58 C60 H60 108.418 1.50 +M43 C58 C60 H60A 108.418 1.50 +M43 C61 C60 H60 108.462 1.50 +M43 C61 C60 H60A 108.462 1.50 +M43 H60 C60 H60A 107.490 1.50 +M43 C60 C61 N62 116.762 3.00 +M43 C60 C61 O63 121.175 2.80 +M43 N62 C61 O63 122.063 1.50 +M43 C61 N62 HN62 119.975 1.50 +M43 C61 N62 HN6A 119.975 1.50 +M43 HN62 N62 HN6A 120.050 3.00 +M43 N09 NI N13 90.0 5.0 +M43 N09 NI N17 180.0 5.0 +M43 N09 NI N21 90.0 5.0 +M43 N13 NI N17 90.0 5.0 +M43 N13 NI N21 180.0 5.0 +M43 N17 NI N21 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -540,520 +637,218 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -M43 sp3_sp3_1 C22 C05 C06 N21 60.000 10.00 3 -M43 sp3_sp3_2 C22 C05 C06 C07 180.000 10.00 3 -M43 sp3_sp3_3 C22 C05 C06 H06 -60.000 10.00 3 -M43 sp3_sp3_4 C04 C05 C06 N21 -60.000 10.00 3 -M43 sp3_sp3_5 C04 C05 C06 C07 60.000 10.00 3 -M43 sp3_sp3_6 C04 C05 C06 H06 180.000 10.00 3 -M43 sp3_sp3_7 H05 C05 C06 N21 180.000 10.00 3 -M43 sp3_sp3_8 H05 C05 C06 C07 -60.000 10.00 3 -M43 sp3_sp3_9 H05 C05 C06 H06 60.000 10.00 3 -M43 sp2_sp3_1 NI N21 C06 C07 0.000 10.00 6 -M43 sp2_sp3_2 NI N21 C06 H06 120.000 10.00 6 -M43 sp2_sp3_3 NI N21 C06 C05 -120.000 10.00 6 -M43 sp2_sp3_4 C20 N21 C06 C07 180.000 10.00 6 -M43 sp2_sp3_5 C20 N21 C06 H06 -60.000 10.00 6 -M43 sp2_sp3_6 C20 N21 C06 C05 60.000 10.00 6 -M43 sp2_sp2_1 C19 C20 N21 NI 0.000 5.00 2 -M43 sp2_sp2_2 C19 C20 N21 C06 180.000 5.00 2 -M43 sp2_sp2_3 C22 C20 N21 NI 180.000 5.00 2 -M43 sp2_sp2_4 C22 C20 N21 C06 0.000 5.00 2 -M43 sp2_sp3_7 C19 C20 C22 C23 0.000 10.00 6 -M43 sp2_sp3_8 C19 C20 C22 H22 120.000 10.00 6 -M43 sp2_sp3_9 C19 C20 C22 C05 -120.000 10.00 6 -M43 sp2_sp3_10 N21 C20 C22 C23 180.000 10.00 6 -M43 sp2_sp3_11 N21 C20 C22 H22 -60.000 10.00 6 -M43 sp2_sp3_12 N21 C20 C22 C05 60.000 10.00 6 -M43 other_tor_1 N13 NI N09 C10 0.000 10.00 1 -M43 other_tor_2 N13 NI N09 C08 180.000 10.00 1 -M43 sp2_sp2_5 C07 C08 N09 NI 0.000 5.00 2 -M43 sp2_sp2_6 C07 C08 N09 C10 180.000 5.00 2 -M43 sp2_sp2_7 C58 C08 N09 NI 180.000 5.00 2 -M43 sp2_sp2_8 C58 C08 N09 C10 0.000 5.00 2 -M43 sp2_sp3_13 N09 C08 C07 C06 0.000 10.00 6 -M43 sp2_sp3_14 N09 C08 C07 H07 120.000 10.00 6 -M43 sp2_sp3_15 N09 C08 C07 H07A -120.000 10.00 6 -M43 sp2_sp3_16 C58 C08 C07 C06 180.000 10.00 6 -M43 sp2_sp3_17 C58 C08 C07 H07 -60.000 10.00 6 -M43 sp2_sp3_18 C58 C08 C07 H07A 60.000 10.00 6 -M43 sp3_sp3_10 N21 C06 C07 C08 -60.000 10.00 3 -M43 sp3_sp3_11 N21 C06 C07 H07 60.000 10.00 3 -M43 sp3_sp3_12 N21 C06 C07 H07A 180.000 10.00 3 -M43 sp3_sp3_13 C05 C06 C07 C08 180.000 10.00 3 -M43 sp3_sp3_14 C05 C06 C07 H07 -60.000 10.00 3 -M43 sp3_sp3_15 C05 C06 C07 H07A 60.000 10.00 3 -M43 sp3_sp3_16 H06 C06 C07 C08 60.000 10.00 3 -M43 sp3_sp3_17 H06 C06 C07 H07 180.000 10.00 3 -M43 sp3_sp3_18 H06 C06 C07 H07A -60.000 10.00 3 -M43 sp2_sp3_19 NI N21 C06 C07 0.000 10.00 6 -M43 sp2_sp3_20 NI N21 C06 H06 120.000 10.00 6 -M43 sp2_sp3_21 NI N21 C06 C05 -120.000 10.00 6 -M43 sp2_sp3_22 C20 N21 C06 C07 180.000 10.00 6 -M43 sp2_sp3_23 C20 N21 C06 H06 -60.000 10.00 6 -M43 sp2_sp3_24 C20 N21 C06 C05 60.000 10.00 6 -M43 sp2_sp2_9 C07 C08 N09 NI 0.000 5.00 2 -M43 sp2_sp2_10 C07 C08 N09 C10 180.000 5.00 2 -M43 sp2_sp2_11 C58 C08 N09 NI 180.000 5.00 2 -M43 sp2_sp2_12 C58 C08 N09 C10 0.000 5.00 2 -M43 sp2_sp3_25 NI N09 C10 C11 0.000 10.00 6 -M43 sp2_sp3_26 NI N09 C10 H10 120.000 10.00 6 -M43 sp2_sp3_27 NI N09 C10 C52 -120.000 10.00 6 -M43 sp2_sp3_28 C08 N09 C10 C11 180.000 10.00 6 -M43 sp2_sp3_29 C08 N09 C10 H10 -60.000 10.00 6 -M43 sp2_sp3_30 C08 N09 C10 C52 60.000 10.00 6 -M43 sp3_sp3_19 N09 C10 C52 C58 60.000 10.00 3 -M43 sp3_sp3_20 N09 C10 C52 C53 180.000 10.00 3 -M43 sp3_sp3_21 N09 C10 C52 H52 -60.000 10.00 3 -M43 sp3_sp3_22 C11 C10 C52 C58 -60.000 10.00 3 -M43 sp3_sp3_23 C11 C10 C52 C53 60.000 10.00 3 -M43 sp3_sp3_24 C11 C10 C52 H52 180.000 10.00 3 -M43 sp3_sp3_25 H10 C10 C52 C58 180.000 10.00 3 -M43 sp3_sp3_26 H10 C10 C52 C53 -60.000 10.00 3 -M43 sp3_sp3_27 H10 C10 C52 H52 60.000 10.00 3 -M43 sp3_sp3_28 C10 C52 C58 C08 -60.000 10.00 3 -M43 sp3_sp3_29 C10 C52 C58 C59 60.000 10.00 3 -M43 sp3_sp3_30 C10 C52 C58 C60 180.000 10.00 3 -M43 sp3_sp3_31 C53 C52 C58 C08 180.000 10.00 3 -M43 sp3_sp3_32 C53 C52 C58 C59 -60.000 10.00 3 -M43 sp3_sp3_33 C53 C52 C58 C60 60.000 10.00 3 -M43 sp3_sp3_34 H52 C52 C58 C08 60.000 10.00 3 -M43 sp3_sp3_35 H52 C52 C58 C59 180.000 10.00 3 -M43 sp3_sp3_36 H52 C52 C58 C60 -60.000 10.00 3 -M43 other_tor_3 N13 NI N09 C10 0.000 10.00 1 -M43 other_tor_4 N13 NI N09 C08 180.000 10.00 1 -M43 sp2_sp3_31 NI N09 C10 C11 0.000 10.00 6 -M43 sp2_sp3_32 NI N09 C10 H10 120.000 10.00 6 -M43 sp2_sp3_33 NI N09 C10 C52 -120.000 10.00 6 -M43 sp2_sp3_34 C08 N09 C10 C11 180.000 10.00 6 -M43 sp2_sp3_35 C08 N09 C10 H10 -60.000 10.00 6 -M43 sp2_sp3_36 C08 N09 C10 C52 60.000 10.00 6 -M43 sp3_sp3_37 N09 C10 C11 C12 60.000 10.00 3 -M43 sp3_sp3_38 N09 C10 C11 H11 180.000 10.00 3 -M43 sp3_sp3_39 N09 C10 C11 H11A -60.000 10.00 3 -M43 sp3_sp3_40 C52 C10 C11 C12 -60.000 10.00 3 -M43 sp3_sp3_41 C52 C10 C11 H11 60.000 10.00 3 -M43 sp3_sp3_42 C52 C10 C11 H11A 180.000 10.00 3 -M43 sp3_sp3_43 H10 C10 C11 C12 180.000 10.00 3 -M43 sp3_sp3_44 H10 C10 C11 H11 -60.000 10.00 3 -M43 sp3_sp3_45 H10 C10 C11 H11A 60.000 10.00 3 -M43 sp3_sp3_46 C10 C11 C12 N13 -60.000 10.00 3 -M43 sp3_sp3_47 C10 C11 C12 C46 60.000 10.00 3 -M43 sp3_sp3_48 C10 C11 C12 N51 180.000 10.00 3 -M43 sp3_sp3_49 H11 C11 C12 N13 180.000 10.00 3 -M43 sp3_sp3_50 H11 C11 C12 C46 -60.000 10.00 3 -M43 sp3_sp3_51 H11 C11 C12 N51 60.000 10.00 3 -M43 sp3_sp3_52 H11A C11 C12 N13 60.000 10.00 3 -M43 sp3_sp3_53 H11A C11 C12 C46 180.000 10.00 3 -M43 sp3_sp3_54 H11A C11 C12 N51 -60.000 10.00 3 -M43 sp2_sp3_37 NI N13 C12 C11 0.000 10.00 6 -M43 sp2_sp3_38 NI N13 C12 C46 120.000 10.00 6 -M43 sp2_sp3_39 NI N13 C12 N51 -120.000 10.00 6 -M43 sp2_sp3_40 C14 N13 C12 C11 180.000 10.00 6 -M43 sp2_sp3_41 C14 N13 C12 C46 -60.000 10.00 6 -M43 sp2_sp3_42 C14 N13 C12 N51 60.000 10.00 6 -M43 sp2_sp3_43 NI N13 C12 C11 0.000 10.00 6 -M43 sp2_sp3_44 NI N13 C12 C46 120.000 10.00 6 -M43 sp2_sp3_45 NI N13 C12 N51 -120.000 10.00 6 -M43 sp2_sp3_46 C14 N13 C12 C11 180.000 10.00 6 -M43 sp2_sp3_47 C14 N13 C12 C46 -60.000 10.00 6 -M43 sp2_sp3_48 C14 N13 C12 N51 60.000 10.00 6 -M43 sp2_sp2_13 C15 C14 N13 NI 0.000 5.00 2 -M43 sp2_sp2_14 C15 C14 N13 C12 180.000 5.00 2 -M43 sp2_sp2_15 C40 C14 N13 NI 180.000 5.00 2 -M43 sp2_sp2_16 C40 C14 N13 C12 0.000 5.00 2 -M43 sp2_sp3_49 N13 C14 C40 C46 0.000 10.00 6 -M43 sp2_sp3_50 N13 C14 C40 H40 120.000 10.00 6 -M43 sp2_sp3_51 N13 C14 C40 C41 -120.000 10.00 6 -M43 sp2_sp3_52 C15 C14 C40 C46 180.000 10.00 6 -M43 sp2_sp3_53 C15 C14 C40 H40 -60.000 10.00 6 -M43 sp2_sp3_54 C15 C14 C40 C41 60.000 10.00 6 -M43 sp3_sp3_55 C14 C40 C46 C12 -60.000 10.00 3 -M43 sp3_sp3_56 C14 C40 C46 C47 60.000 10.00 3 -M43 sp3_sp3_57 C14 C40 C46 C48 180.000 10.00 3 -M43 sp3_sp3_58 C41 C40 C46 C12 180.000 10.00 3 -M43 sp3_sp3_59 C41 C40 C46 C47 -60.000 10.00 3 -M43 sp3_sp3_60 C41 C40 C46 C48 60.000 10.00 3 -M43 sp3_sp3_61 H40 C40 C46 C12 60.000 10.00 3 -M43 sp3_sp3_62 H40 C40 C46 C47 180.000 10.00 3 -M43 sp3_sp3_63 H40 C40 C46 C48 -60.000 10.00 3 -M43 sp3_sp3_64 N13 C12 C46 C40 60.000 10.00 3 -M43 sp3_sp3_65 N13 C12 C46 C47 180.000 10.00 3 -M43 sp3_sp3_66 N13 C12 C46 C48 -60.000 10.00 3 -M43 sp3_sp3_67 C11 C12 C46 C40 -60.000 10.00 3 -M43 sp3_sp3_68 C11 C12 C46 C47 60.000 10.00 3 -M43 sp3_sp3_69 C11 C12 C46 C48 180.000 10.00 3 -M43 sp3_sp3_70 N51 C12 C46 C40 180.000 10.00 3 -M43 sp3_sp3_71 N51 C12 C46 C47 -60.000 10.00 3 -M43 sp3_sp3_72 N51 C12 C46 C48 60.000 10.00 3 -M43 sp3_sp3_73 C12 C46 C48 C49 -60.000 10.00 3 -M43 sp3_sp3_74 C12 C46 C48 H48 60.000 10.00 3 -M43 sp3_sp3_75 C12 C46 C48 H48A 180.000 10.00 3 -M43 sp3_sp3_76 C40 C46 C48 C49 180.000 10.00 3 -M43 sp3_sp3_77 C40 C46 C48 H48 -60.000 10.00 3 -M43 sp3_sp3_78 C40 C46 C48 H48A 60.000 10.00 3 -M43 sp3_sp3_79 C47 C46 C48 C49 60.000 10.00 3 -M43 sp3_sp3_80 C47 C46 C48 H48 180.000 10.00 3 -M43 sp3_sp3_81 C47 C46 C48 H48A -60.000 10.00 3 -M43 sp2_sp3_55 N51 C49 C48 C46 0.000 10.00 6 -M43 sp2_sp3_56 N51 C49 C48 H48 120.000 10.00 6 -M43 sp2_sp3_57 N51 C49 C48 H48A -120.000 10.00 6 -M43 sp2_sp3_58 O50 C49 C48 C46 180.000 10.00 6 -M43 sp2_sp3_59 O50 C49 C48 H48 -60.000 10.00 6 -M43 sp2_sp3_60 O50 C49 C48 H48A 60.000 10.00 6 -M43 sp2_sp2_17 C48 C49 N51 C12 0.000 5.00 2 -M43 sp2_sp2_18 C48 C49 N51 HN51 180.000 5.00 2 -M43 sp2_sp2_19 O50 C49 N51 C12 180.000 5.00 2 -M43 sp2_sp2_20 O50 C49 N51 HN51 0.000 5.00 2 -M43 other_tor_5 N09 NI N13 C12 0.000 10.00 1 -M43 other_tor_6 N09 NI N13 C14 180.000 10.00 1 -M43 sp2_sp2_21 C15 C14 N13 NI 0.000 5.00 2 -M43 sp2_sp2_22 C15 C14 N13 C12 180.000 5.00 2 -M43 sp2_sp2_23 C40 C14 N13 NI 180.000 5.00 2 -M43 sp2_sp2_24 C40 C14 N13 C12 0.000 5.00 2 -M43 sp2_sp2_25 N13 C14 C15 C16 0.000 5.00 2 -M43 sp2_sp2_26 N13 C14 C15 H15 180.000 5.00 2 -M43 sp2_sp2_27 C40 C14 C15 C16 180.000 5.00 2 -M43 sp2_sp2_28 C40 C14 C15 H15 0.000 5.00 2 -M43 sp2_sp2_29 C14 C15 C16 N17 0.000 5.00 2 -M43 sp2_sp2_30 C14 C15 C16 C35 180.000 5.00 2 -M43 sp2_sp2_31 H15 C15 C16 N17 180.000 5.00 2 -M43 sp2_sp2_32 H15 C15 C16 C35 0.000 5.00 2 -M43 sp2_sp2_33 C15 C16 N17 NI 0.000 5.00 2 -M43 sp2_sp2_34 C15 C16 N17 C18 180.000 5.00 2 -M43 sp2_sp2_35 C35 C16 N17 NI 180.000 5.00 2 -M43 sp2_sp2_36 C35 C16 N17 C18 0.000 5.00 2 -M43 sp2_sp2_37 C15 C16 N17 NI 0.000 5.00 2 -M43 sp2_sp2_38 C15 C16 N17 C18 180.000 5.00 2 -M43 sp2_sp2_39 C35 C16 N17 NI 180.000 5.00 2 -M43 sp2_sp2_40 C35 C16 N17 C18 0.000 5.00 2 -M43 sp2_sp2_41 C19 C18 N17 NI 0.000 5.00 2 -M43 sp2_sp2_42 C19 C18 N17 C16 180.000 5.00 2 -M43 sp2_sp2_43 C29 C18 N17 NI 180.000 5.00 2 -M43 sp2_sp2_44 C29 C18 N17 C16 0.000 5.00 2 -M43 sp2_sp3_61 N17 C18 C29 C35 0.000 10.00 6 -M43 sp2_sp3_62 N17 C18 C29 H29 120.000 10.00 6 -M43 sp2_sp3_63 N17 C18 C29 C30 -120.000 10.00 6 -M43 sp2_sp3_64 C19 C18 C29 C35 180.000 10.00 6 -M43 sp2_sp3_65 C19 C18 C29 H29 -60.000 10.00 6 -M43 sp2_sp3_66 C19 C18 C29 C30 60.000 10.00 6 -M43 sp3_sp3_82 C18 C29 C35 C16 -60.000 10.00 3 -M43 sp3_sp3_83 C18 C29 C35 C36 60.000 10.00 3 -M43 sp3_sp3_84 C18 C29 C35 H35 180.000 10.00 3 -M43 sp3_sp3_85 C30 C29 C35 C16 180.000 10.00 3 -M43 sp3_sp3_86 C30 C29 C35 C36 -60.000 10.00 3 -M43 sp3_sp3_87 C30 C29 C35 H35 60.000 10.00 3 -M43 sp3_sp3_88 H29 C29 C35 C16 60.000 10.00 3 -M43 sp3_sp3_89 H29 C29 C35 C36 180.000 10.00 3 -M43 sp3_sp3_90 H29 C29 C35 H35 -60.000 10.00 3 -M43 other_tor_7 N09 NI N17 C16 90.000 10.00 1 -M43 other_tor_8 N09 NI N17 C18 -90.000 10.00 1 -M43 sp2_sp2_45 C19 C18 N17 NI 0.000 5.00 2 -M43 sp2_sp2_46 C19 C18 N17 C16 180.000 5.00 2 -M43 sp2_sp2_47 C29 C18 N17 NI 180.000 5.00 2 -M43 sp2_sp2_48 C29 C18 N17 C16 0.000 5.00 2 -M43 sp2_sp2_49 N17 C18 C19 C20 0.000 5.00 2 -M43 sp2_sp2_50 N17 C18 C19 C27 180.000 5.00 2 -M43 sp2_sp2_51 C29 C18 C19 C20 180.000 5.00 2 -M43 sp2_sp2_52 C29 C18 C19 C27 0.000 5.00 2 -M43 sp2_sp2_53 C18 C19 C20 N21 0.000 5.00 2 -M43 sp2_sp2_54 C18 C19 C20 C22 180.000 5.00 2 -M43 sp2_sp2_55 C27 C19 C20 N21 180.000 5.00 2 -M43 sp2_sp2_56 C27 C19 C20 C22 0.000 5.00 2 -M43 sp2_sp2_57 C19 C20 N21 NI 0.000 5.00 2 -M43 sp2_sp2_58 C19 C20 N21 C06 180.000 5.00 2 -M43 sp2_sp2_59 C22 C20 N21 NI 180.000 5.00 2 -M43 sp2_sp2_60 C22 C20 N21 C06 0.000 5.00 2 -M43 sp2_sp2_61 C18 C19 C20 N21 0.000 5.00 2 -M43 sp2_sp2_62 C18 C19 C20 C22 180.000 5.00 2 -M43 sp2_sp2_63 C27 C19 C20 N21 180.000 5.00 2 -M43 sp2_sp2_64 C27 C19 C20 C22 0.000 5.00 2 -M43 sp2_sp3_67 C19 C20 C22 C23 0.000 10.00 6 -M43 sp2_sp3_68 C19 C20 C22 H22 120.000 10.00 6 -M43 sp2_sp3_69 C19 C20 C22 C05 -120.000 10.00 6 -M43 sp2_sp3_70 N21 C20 C22 C23 180.000 10.00 6 -M43 sp2_sp3_71 N21 C20 C22 H22 -60.000 10.00 6 -M43 sp2_sp3_72 N21 C20 C22 C05 60.000 10.00 6 -M43 sp3_sp3_91 C20 C22 C23 C24 60.000 10.00 3 -M43 sp3_sp3_92 C20 C22 C23 H23 180.000 10.00 3 -M43 sp3_sp3_93 C20 C22 C23 H23A -60.000 10.00 3 -M43 sp3_sp3_94 C05 C22 C23 C24 -60.000 10.00 3 -M43 sp3_sp3_95 C05 C22 C23 H23 60.000 10.00 3 -M43 sp3_sp3_96 C05 C22 C23 H23A 180.000 10.00 3 -M43 sp3_sp3_97 H22 C22 C23 C24 180.000 10.00 3 -M43 sp3_sp3_98 H22 C22 C23 H23 -60.000 10.00 3 -M43 sp3_sp3_99 H22 C22 C23 H23A 60.000 10.00 3 -M43 sp3_sp3_100 C22 C23 C24 C27 -60.000 10.00 3 -M43 sp3_sp3_101 C22 C23 C24 S25 60.000 10.00 3 -M43 sp3_sp3_102 C22 C23 C24 H24 180.000 10.00 3 -M43 sp3_sp3_103 H23 C23 C24 C27 180.000 10.00 3 -M43 sp3_sp3_104 H23 C23 C24 S25 -60.000 10.00 3 -M43 sp3_sp3_105 H23 C23 C24 H24 60.000 10.00 3 -M43 sp3_sp3_106 H23A C23 C24 C27 60.000 10.00 3 -M43 sp3_sp3_107 H23A C23 C24 S25 180.000 10.00 3 -M43 sp3_sp3_108 H23A C23 C24 H24 -60.000 10.00 3 -M43 sp2_sp3_73 C19 C27 C24 C23 0.000 10.00 6 -M43 sp2_sp3_74 C19 C27 C24 H24 120.000 10.00 6 -M43 sp2_sp3_75 C19 C27 C24 S25 -120.000 10.00 6 -M43 sp2_sp3_76 O28 C27 C24 C23 180.000 10.00 6 -M43 sp2_sp3_77 O28 C27 C24 H24 -60.000 10.00 6 -M43 sp2_sp3_78 O28 C27 C24 S25 60.000 10.00 6 -M43 other_tor_9 N09 NI N21 C06 0.000 10.00 1 -M43 other_tor_10 N09 NI N21 C20 180.000 10.00 1 -M43 sp2_sp2_65 O03 C02 O01 H49 180.000 5.00 2 -M43 sp2_sp2_66 C04 C02 O01 H49 0.000 5.00 2 -M43 sp2_sp3_79 O01 C02 C04 H04 0.000 10.00 6 -M43 sp2_sp3_80 O01 C02 C04 C05 120.000 10.00 6 -M43 sp2_sp3_81 O01 C02 C04 H04A -120.000 10.00 6 -M43 sp2_sp3_82 O03 C02 C04 H04 180.000 10.00 6 -M43 sp2_sp3_83 O03 C02 C04 C05 -60.000 10.00 6 -M43 sp2_sp3_84 O03 C02 C04 H04A 60.000 10.00 6 -M43 sp3_sp3_109 C02 C04 C05 C06 180.000 10.00 3 -M43 sp3_sp3_110 C02 C04 C05 C22 -60.000 10.00 3 -M43 sp3_sp3_111 C02 C04 C05 H05 60.000 10.00 3 -M43 sp3_sp3_112 H04 C04 C05 C06 60.000 10.00 3 -M43 sp3_sp3_113 H04 C04 C05 C22 180.000 10.00 3 -M43 sp3_sp3_114 H04 C04 C05 H05 -60.000 10.00 3 -M43 sp3_sp3_115 H04A C04 C05 C06 -60.000 10.00 3 -M43 sp3_sp3_116 H04A C04 C05 C22 60.000 10.00 3 -M43 sp3_sp3_117 H04A C04 C05 H05 180.000 10.00 3 -M43 sp3_sp3_118 C06 C05 C22 C20 180.000 10.00 3 -M43 sp3_sp3_119 C06 C05 C22 C23 -60.000 10.00 3 -M43 sp3_sp3_120 C06 C05 C22 H22 60.000 10.00 3 -M43 sp3_sp3_121 C04 C05 C22 C20 60.000 10.00 3 -M43 sp3_sp3_122 C04 C05 C22 C23 180.000 10.00 3 -M43 sp3_sp3_123 C04 C05 C22 H22 -60.000 10.00 3 -M43 sp3_sp3_124 H05 C05 C22 C20 -60.000 10.00 3 -M43 sp3_sp3_125 H05 C05 C22 C23 60.000 10.00 3 -M43 sp3_sp3_126 H05 C05 C22 H22 180.000 10.00 3 -M43 sp2_sp3_85 N09 C08 C58 C52 0.000 10.00 6 -M43 sp2_sp3_86 N09 C08 C58 C59 120.000 10.00 6 -M43 sp2_sp3_87 N09 C08 C58 C60 -120.000 10.00 6 -M43 sp2_sp3_88 C07 C08 C58 C52 180.000 10.00 6 -M43 sp2_sp3_89 C07 C08 C58 C59 -60.000 10.00 6 -M43 sp2_sp3_90 C07 C08 C58 C60 60.000 10.00 6 -M43 sp2_sp3_91 C49 N51 C12 C46 0.000 10.00 6 -M43 sp2_sp3_92 C49 N51 C12 C11 120.000 10.00 6 -M43 sp2_sp3_93 C49 N51 C12 N13 -120.000 10.00 6 -M43 sp2_sp3_94 HN51 N51 C12 C46 180.000 10.00 6 -M43 sp2_sp3_95 HN51 N51 C12 C11 -60.000 10.00 6 -M43 sp2_sp3_96 HN51 N51 C12 N13 60.000 10.00 6 -M43 sp2_sp3_97 N17 C16 C35 C29 0.000 10.00 6 -M43 sp2_sp3_98 N17 C16 C35 H35 120.000 10.00 6 -M43 sp2_sp3_99 N17 C16 C35 C36 -120.000 10.00 6 -M43 sp2_sp3_100 C15 C16 C35 C29 180.000 10.00 6 -M43 sp2_sp3_101 C15 C16 C35 H35 -60.000 10.00 6 -M43 sp2_sp3_102 C15 C16 C35 C36 60.000 10.00 6 -M43 sp2_sp2_67 C20 C19 C27 C24 0.000 5.00 2 -M43 sp2_sp2_68 C20 C19 C27 O28 180.000 5.00 2 -M43 sp2_sp2_69 C18 C19 C27 C24 180.000 5.00 2 -M43 sp2_sp2_70 C18 C19 C27 O28 0.000 5.00 2 -M43 sp3_sp3_127 C24 S25 C26 H26 180.000 10.00 3 -M43 sp3_sp3_128 C24 S25 C26 H26A -60.000 10.00 3 -M43 sp3_sp3_129 C24 S25 C26 H26B 60.000 10.00 3 -M43 sp3_sp3_130 C18 C29 C30 C31 180.000 10.00 3 -M43 sp3_sp3_131 C18 C29 C30 H30 -60.000 10.00 3 -M43 sp3_sp3_132 C18 C29 C30 H30A 60.000 10.00 3 -M43 sp3_sp3_133 C35 C29 C30 C31 60.000 10.00 3 -M43 sp3_sp3_134 C35 C29 C30 H30 180.000 10.00 3 -M43 sp3_sp3_135 C35 C29 C30 H30A -60.000 10.00 3 -M43 sp3_sp3_136 H29 C29 C30 C31 -60.000 10.00 3 -M43 sp3_sp3_137 H29 C29 C30 H30 60.000 10.00 3 -M43 sp3_sp3_138 H29 C29 C30 H30A 180.000 10.00 3 -M43 sp3_sp3_139 C29 C30 C31 C32 180.000 10.00 3 -M43 sp3_sp3_140 C29 C30 C31 H31 -60.000 10.00 3 -M43 sp3_sp3_141 C29 C30 C31 H31A 60.000 10.00 3 -M43 sp3_sp3_142 H30 C30 C31 C32 60.000 10.00 3 -M43 sp3_sp3_143 H30 C30 C31 H31 180.000 10.00 3 -M43 sp3_sp3_144 H30 C30 C31 H31A -60.000 10.00 3 -M43 sp3_sp3_145 H30A C30 C31 C32 -60.000 10.00 3 -M43 sp3_sp3_146 H30A C30 C31 H31 60.000 10.00 3 -M43 sp3_sp3_147 H30A C30 C31 H31A 180.000 10.00 3 -M43 sp2_sp3_103 O33 C32 C31 H31 0.000 10.00 6 -M43 sp2_sp3_104 O33 C32 C31 C30 120.000 10.00 6 -M43 sp2_sp3_105 O33 C32 C31 H31A -120.000 10.00 6 -M43 sp2_sp3_106 O34 C32 C31 H31 180.000 10.00 6 -M43 sp2_sp3_107 O34 C32 C31 C30 -60.000 10.00 6 -M43 sp2_sp3_108 O34 C32 C31 H31A 60.000 10.00 6 -M43 sp2_sp2_71 C31 C32 O33 H50 180.000 5.00 2 -M43 sp2_sp2_72 O34 C32 O33 H50 0.000 5.00 2 -M43 sp3_sp3_148 C16 C35 C36 C37 180.000 10.00 3 -M43 sp3_sp3_149 C16 C35 C36 H36 -60.000 10.00 3 -M43 sp3_sp3_150 C16 C35 C36 H36A 60.000 10.00 3 -M43 sp3_sp3_151 C29 C35 C36 C37 60.000 10.00 3 -M43 sp3_sp3_152 C29 C35 C36 H36 180.000 10.00 3 -M43 sp3_sp3_153 C29 C35 C36 H36A -60.000 10.00 3 -M43 sp3_sp3_154 H35 C35 C36 C37 -60.000 10.00 3 -M43 sp3_sp3_155 H35 C35 C36 H36 60.000 10.00 3 -M43 sp3_sp3_156 H35 C35 C36 H36A 180.000 10.00 3 -M43 sp2_sp3_109 O38 C37 C36 H36 0.000 10.00 6 -M43 sp2_sp3_110 O38 C37 C36 C35 120.000 10.00 6 -M43 sp2_sp3_111 O38 C37 C36 H36A -120.000 10.00 6 -M43 sp2_sp3_112 O39 C37 C36 H36 180.000 10.00 6 -M43 sp2_sp3_113 O39 C37 C36 C35 -60.000 10.00 6 -M43 sp2_sp3_114 O39 C37 C36 H36A 60.000 10.00 6 -M43 sp2_sp2_73 C36 C37 O39 H51 180.000 5.00 2 -M43 sp2_sp2_74 O38 C37 O39 H51 0.000 5.00 2 -M43 sp3_sp3_157 C14 C40 C41 C42 180.000 10.00 3 -M43 sp3_sp3_158 C14 C40 C41 H41 -60.000 10.00 3 -M43 sp3_sp3_159 C14 C40 C41 H41A 60.000 10.00 3 -M43 sp3_sp3_160 C46 C40 C41 C42 60.000 10.00 3 -M43 sp3_sp3_161 C46 C40 C41 H41 180.000 10.00 3 -M43 sp3_sp3_162 C46 C40 C41 H41A -60.000 10.00 3 -M43 sp3_sp3_163 H40 C40 C41 C42 -60.000 10.00 3 -M43 sp3_sp3_164 H40 C40 C41 H41 60.000 10.00 3 -M43 sp3_sp3_165 H40 C40 C41 H41A 180.000 10.00 3 -M43 sp3_sp3_166 C40 C41 C42 C43 180.000 10.00 3 -M43 sp3_sp3_167 C40 C41 C42 H42 -60.000 10.00 3 -M43 sp3_sp3_168 C40 C41 C42 H42A 60.000 10.00 3 -M43 sp3_sp3_169 H41 C41 C42 C43 60.000 10.00 3 -M43 sp3_sp3_170 H41 C41 C42 H42 180.000 10.00 3 -M43 sp3_sp3_171 H41 C41 C42 H42A -60.000 10.00 3 -M43 sp3_sp3_172 H41A C41 C42 C43 -60.000 10.00 3 -M43 sp3_sp3_173 H41A C41 C42 H42 60.000 10.00 3 -M43 sp3_sp3_174 H41A C41 C42 H42A 180.000 10.00 3 -M43 sp2_sp3_115 O44 C43 C42 H42 0.000 10.00 6 -M43 sp2_sp3_116 O44 C43 C42 C41 120.000 10.00 6 -M43 sp2_sp3_117 O44 C43 C42 H42A -120.000 10.00 6 -M43 sp2_sp3_118 O45 C43 C42 H42 180.000 10.00 6 -M43 sp2_sp3_119 O45 C43 C42 C41 -60.000 10.00 6 -M43 sp2_sp3_120 O45 C43 C42 H42A 60.000 10.00 6 -M43 sp2_sp2_75 C42 C43 O45 H521 180.000 5.00 2 -M43 sp2_sp2_76 O44 C43 O45 H521 0.000 5.00 2 -M43 sp3_sp3_175 C12 C46 C47 H47 180.000 10.00 3 -M43 sp3_sp3_176 C12 C46 C47 H47A -60.000 10.00 3 -M43 sp3_sp3_177 C12 C46 C47 H47B 60.000 10.00 3 -M43 sp3_sp3_178 C40 C46 C47 H47 60.000 10.00 3 -M43 sp3_sp3_179 C40 C46 C47 H47A 180.000 10.00 3 -M43 sp3_sp3_180 C40 C46 C47 H47B -60.000 10.00 3 -M43 sp3_sp3_181 C48 C46 C47 H47 -60.000 10.00 3 -M43 sp3_sp3_182 C48 C46 C47 H47A 60.000 10.00 3 -M43 sp3_sp3_183 C48 C46 C47 H47B 180.000 10.00 3 -M43 sp3_sp3_184 C10 C52 C53 C54 180.000 10.00 3 -M43 sp3_sp3_185 C10 C52 C53 H53 -60.000 10.00 3 -M43 sp3_sp3_186 C10 C52 C53 H53A 60.000 10.00 3 -M43 sp3_sp3_187 C58 C52 C53 C54 60.000 10.00 3 -M43 sp3_sp3_188 C58 C52 C53 H53 180.000 10.00 3 -M43 sp3_sp3_189 C58 C52 C53 H53A -60.000 10.00 3 -M43 sp3_sp3_190 H52 C52 C53 C54 -60.000 10.00 3 -M43 sp3_sp3_191 H52 C52 C53 H53 60.000 10.00 3 -M43 sp3_sp3_192 H52 C52 C53 H53A 180.000 10.00 3 -M43 sp3_sp3_193 C52 C53 C54 C55 180.000 10.00 3 -M43 sp3_sp3_194 C52 C53 C54 H54 -60.000 10.00 3 -M43 sp3_sp3_195 C52 C53 C54 H54A 60.000 10.00 3 -M43 sp3_sp3_196 H53 C53 C54 C55 60.000 10.00 3 -M43 sp3_sp3_197 H53 C53 C54 H54 180.000 10.00 3 -M43 sp3_sp3_198 H53 C53 C54 H54A -60.000 10.00 3 -M43 sp3_sp3_199 H53A C53 C54 C55 -60.000 10.00 3 -M43 sp3_sp3_200 H53A C53 C54 H54 60.000 10.00 3 -M43 sp3_sp3_201 H53A C53 C54 H54A 180.000 10.00 3 -M43 sp2_sp3_121 O56 C55 C54 H54 0.000 10.00 6 -M43 sp2_sp3_122 O56 C55 C54 C53 120.000 10.00 6 -M43 sp2_sp3_123 O56 C55 C54 H54A -120.000 10.00 6 -M43 sp2_sp3_124 O57 C55 C54 H54 180.000 10.00 6 -M43 sp2_sp3_125 O57 C55 C54 C53 -60.000 10.00 6 -M43 sp2_sp3_126 O57 C55 C54 H54A 60.000 10.00 6 -M43 sp2_sp2_77 C54 C55 O57 H531 180.000 5.00 2 -M43 sp2_sp2_78 O56 C55 O57 H531 0.000 5.00 2 -M43 sp3_sp3_202 C08 C58 C59 H59 180.000 10.00 3 -M43 sp3_sp3_203 C08 C58 C59 H59A -60.000 10.00 3 -M43 sp3_sp3_204 C08 C58 C59 H59B 60.000 10.00 3 -M43 sp3_sp3_205 C52 C58 C59 H59 60.000 10.00 3 -M43 sp3_sp3_206 C52 C58 C59 H59A 180.000 10.00 3 -M43 sp3_sp3_207 C52 C58 C59 H59B -60.000 10.00 3 -M43 sp3_sp3_208 C60 C58 C59 H59 -60.000 10.00 3 -M43 sp3_sp3_209 C60 C58 C59 H59A 60.000 10.00 3 -M43 sp3_sp3_210 C60 C58 C59 H59B 180.000 10.00 3 -M43 sp3_sp3_211 C08 C58 C60 C61 180.000 10.00 3 -M43 sp3_sp3_212 C08 C58 C60 H60 -60.000 10.00 3 -M43 sp3_sp3_213 C08 C58 C60 H60A 60.000 10.00 3 -M43 sp3_sp3_214 C52 C58 C60 C61 60.000 10.00 3 -M43 sp3_sp3_215 C52 C58 C60 H60 180.000 10.00 3 -M43 sp3_sp3_216 C52 C58 C60 H60A -60.000 10.00 3 -M43 sp3_sp3_217 C59 C58 C60 C61 -60.000 10.00 3 -M43 sp3_sp3_218 C59 C58 C60 H60 60.000 10.00 3 -M43 sp3_sp3_219 C59 C58 C60 H60A 180.000 10.00 3 -M43 sp2_sp3_127 N62 C61 C60 H60 0.000 10.00 6 -M43 sp2_sp3_128 N62 C61 C60 C58 120.000 10.00 6 -M43 sp2_sp3_129 N62 C61 C60 H60A -120.000 10.00 6 -M43 sp2_sp3_130 O63 C61 C60 H60 180.000 10.00 6 -M43 sp2_sp3_131 O63 C61 C60 C58 -60.000 10.00 6 -M43 sp2_sp3_132 O63 C61 C60 H60A 60.000 10.00 6 -M43 sp2_sp2_79 C60 C61 N62 HN62 180.000 5.00 2 -M43 sp2_sp2_80 C60 C61 N62 HN6A 0.000 5.00 2 -M43 sp2_sp2_81 O63 C61 N62 HN62 0.000 5.00 2 -M43 sp2_sp2_82 O63 C61 N62 HN6A 180.000 5.00 2 +M43 sp3_sp3_1 C10 C11 C12 N13 180.000 10.0 3 +M43 sp2_sp3_1 C14 N13 C12 C11 120.000 20.0 6 +M43 sp3_sp3_2 C11 C12 C46 C47 60.000 10.0 3 +M43 sp2_sp3_2 C49 N51 C12 C11 120.000 20.0 6 +M43 sp2_sp2_1 C15 C14 N13 C12 180.000 5.0 1 +M43 sp2_sp2_2 N13 C14 C15 C16 0.000 5.0 2 +M43 sp2_sp3_3 C15 C14 C40 C41 -60.000 20.0 6 +M43 sp2_sp2_3 C14 C15 C16 N17 0.000 5.0 2 +M43 sp2_sp2_4 C15 C16 N17 C18 180.000 5.0 1 +M43 sp2_sp3_4 C15 C16 C35 C36 -60.000 20.0 6 +M43 sp2_sp2_5 C19 C18 N17 C16 180.000 5.0 1 +M43 sp2_sp2_6 N17 C18 C19 C20 0.000 5.0 2 +M43 sp2_sp3_5 N17 C18 C29 C30 120.000 20.0 6 +M43 sp2_sp2_7 C18 C19 C20 N21 0.000 5.0 1 +M43 sp2_sp2_8 C18 C19 C27 O28 0.000 5.0 1 +M43 sp2_sp2_9 C19 C20 N21 C06 180.000 5.0 1 +M43 sp2_sp3_6 C19 C20 C22 C05 120.000 20.0 6 +M43 sp2_sp3_7 O01 C02 C04 C05 120.000 20.0 6 +M43 sp3_sp3_3 C05 C22 C23 C24 -60.000 10.0 3 +M43 sp3_sp3_4 C22 C23 C24 S25 60.000 10.0 3 +M43 sp3_sp3_5 C23 C24 S25 C26 180.000 10.0 3 +M43 sp2_sp3_8 O28 C27 C24 S25 -60.000 20.0 6 +M43 sp3_sp3_6 H26 C26 S25 C24 180.000 10.0 3 +M43 sp3_sp3_7 C18 C29 C30 C31 180.000 10.0 3 +M43 sp3_sp3_8 C30 C29 C35 C36 -60.000 10.0 3 +M43 sp3_sp3_9 C29 C30 C31 C32 180.000 10.0 3 +M43 sp2_sp3_9 O33 C32 C31 C30 120.000 20.0 6 +M43 sp3_sp3_10 C16 C35 C36 C37 180.000 10.0 3 +M43 sp2_sp3_10 O38 C37 C36 C35 120.000 20.0 6 +M43 sp3_sp3_11 C14 C40 C41 C42 180.000 10.0 3 +M43 sp3_sp3_12 C41 C40 C46 C47 -60.000 10.0 3 +M43 sp3_sp3_13 C02 C04 C05 C06 180.000 10.0 3 +M43 sp3_sp3_14 C40 C41 C42 C43 180.000 10.0 3 +M43 sp2_sp3_11 O44 C43 C42 C41 120.000 20.0 6 +M43 sp3_sp3_15 C12 C46 C47 H47 180.000 10.0 3 +M43 sp3_sp3_16 C47 C46 C48 C49 60.000 10.0 3 +M43 sp2_sp3_12 O50 C49 C48 C46 180.000 20.0 6 +M43 sp2_sp2_10 O50 C49 N51 C12 180.000 5.0 1 +M43 sp3_sp3_17 C04 C05 C22 C20 60.000 10.0 3 +M43 sp3_sp3_18 C04 C05 C06 C07 60.000 10.0 3 +M43 sp3_sp3_19 C10 C52 C53 C54 180.000 10.0 3 +M43 sp3_sp3_20 C53 C52 C58 C59 -60.000 10.0 3 +M43 sp3_sp3_21 C52 C53 C54 C55 180.000 10.0 3 +M43 sp2_sp3_13 O56 C55 C54 C53 120.000 20.0 6 +M43 sp3_sp3_22 C60 C58 C59 H59 -60.000 10.0 3 +M43 sp3_sp3_23 C59 C58 C60 C61 -60.000 10.0 3 +M43 sp2_sp3_14 N62 C61 C60 C58 120.000 20.0 6 +M43 sp2_sp3_15 C20 N21 C06 C07 120.000 20.0 6 +M43 sp3_sp3_24 C05 C06 C07 C08 180.000 10.0 3 +M43 sp2_sp2_11 C60 C61 N62 HN62 180.000 5.0 2 +M43 sp2_sp3_16 N09 C08 C07 C06 -90.000 20.0 6 +M43 sp2_sp3_17 C07 C08 C58 C59 -60.000 20.0 6 +M43 sp2_sp2_12 C07 C08 N09 C10 180.000 5.0 1 +M43 sp2_sp3_18 C08 N09 C10 C11 120.000 20.0 6 +M43 sp3_sp3_25 N09 C10 C11 C12 180.000 10.0 3 +M43 sp3_sp3_26 C11 C10 C52 C53 60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +M43 chir_1 C05 C06 C22 C04 positive +M43 chir_2 C06 N21 C05 C07 negative +M43 chir_3 C10 N09 C52 C11 positive +M43 chir_4 C12 N13 N51 C46 negative +M43 chir_5 C22 C20 C05 C23 positive +M43 chir_6 C24 S25 C27 C23 positive +M43 chir_7 C29 C18 C35 C30 positive +M43 chir_8 C35 C16 C29 C36 positive +M43 chir_9 C40 C14 C46 C41 positive +M43 chir_10 C46 C12 C40 C48 positive +M43 chir_11 C52 C10 C58 C53 positive +M43 chir_12 C58 C08 C52 C60 positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -M43 plan-1 C02 0.020 -M43 plan-1 C04 0.020 -M43 plan-1 O01 0.020 -M43 plan-1 O03 0.020 -M43 plan-2 C07 0.020 -M43 plan-2 C08 0.020 -M43 plan-2 C58 0.020 -M43 plan-2 N09 0.020 -M43 plan-3 C14 0.020 -M43 plan-3 C15 0.020 -M43 plan-3 C40 0.020 -M43 plan-3 N13 0.020 -M43 plan-4 C14 0.020 -M43 plan-4 C15 0.020 -M43 plan-4 C16 0.020 -M43 plan-4 H15 0.020 -M43 plan-5 C15 0.020 -M43 plan-5 C16 0.020 -M43 plan-5 C35 0.020 -M43 plan-5 N17 0.020 -M43 plan-6 C18 0.020 -M43 plan-6 C19 0.020 -M43 plan-6 C29 0.020 -M43 plan-6 N17 0.020 -M43 plan-7 C18 0.020 -M43 plan-7 C19 0.020 -M43 plan-7 C20 0.020 -M43 plan-7 C27 0.020 -M43 plan-8 C19 0.020 -M43 plan-8 C20 0.020 -M43 plan-8 C22 0.020 -M43 plan-8 N21 0.020 -M43 plan-9 C19 0.020 -M43 plan-9 C24 0.020 -M43 plan-9 C27 0.020 -M43 plan-9 O28 0.020 -M43 plan-10 C31 0.020 -M43 plan-10 C32 0.020 -M43 plan-10 O33 0.020 -M43 plan-10 O34 0.020 -M43 plan-11 C36 0.020 -M43 plan-11 C37 0.020 -M43 plan-11 O38 0.020 -M43 plan-11 O39 0.020 -M43 plan-12 C42 0.020 -M43 plan-12 C43 0.020 -M43 plan-12 O44 0.020 -M43 plan-12 O45 0.020 -M43 plan-13 C48 0.020 -M43 plan-13 C49 0.020 -M43 plan-13 N51 0.020 -M43 plan-13 O50 0.020 -M43 plan-14 C12 0.020 -M43 plan-14 C49 0.020 +M43 plan-18 NI 0.060 +M43 plan-18 N09 0.060 +M43 plan-18 C08 0.060 +M43 plan-18 C10 0.060 +M43 plan-19 NI 0.060 +M43 plan-19 N13 0.060 +M43 plan-19 C12 0.060 +M43 plan-19 C14 0.060 +M43 plan-20 NI 0.060 +M43 plan-20 N17 0.060 +M43 plan-20 C16 0.060 +M43 plan-20 C18 0.060 +M43 plan-21 NI 0.060 +M43 plan-21 N21 0.060 +M43 plan-21 C06 0.060 +M43 plan-21 C20 0.060 +M43 plan-1 C02 0.020 +M43 plan-1 C04 0.020 +M43 plan-1 O01 0.020 +M43 plan-1 O03 0.020 +M43 plan-2 C07 0.020 +M43 plan-2 C08 0.020 +M43 plan-2 C58 0.020 +M43 plan-2 N09 0.020 +M43 plan-3 C14 0.020 +M43 plan-3 C15 0.020 +M43 plan-3 C40 0.020 +M43 plan-3 N13 0.020 +M43 plan-4 C14 0.020 +M43 plan-4 C15 0.020 +M43 plan-4 C16 0.020 +M43 plan-4 H15 0.020 +M43 plan-5 C15 0.020 +M43 plan-5 C16 0.020 +M43 plan-5 C35 0.020 +M43 plan-5 N17 0.020 +M43 plan-6 C18 0.020 +M43 plan-6 C19 0.020 +M43 plan-6 C29 0.020 +M43 plan-6 N17 0.020 +M43 plan-7 C18 0.020 +M43 plan-7 C19 0.020 +M43 plan-7 C20 0.020 +M43 plan-7 C27 0.020 +M43 plan-8 C19 0.020 +M43 plan-8 C20 0.020 +M43 plan-8 C22 0.020 +M43 plan-8 N21 0.020 +M43 plan-9 C19 0.020 +M43 plan-9 C24 0.020 +M43 plan-9 C27 0.020 +M43 plan-9 O28 0.020 +M43 plan-10 C31 0.020 +M43 plan-10 C32 0.020 +M43 plan-10 O33 0.020 +M43 plan-10 O34 0.020 +M43 plan-11 C36 0.020 +M43 plan-11 C37 0.020 +M43 plan-11 O38 0.020 +M43 plan-11 O39 0.020 +M43 plan-12 C42 0.020 +M43 plan-12 C43 0.020 +M43 plan-12 O44 0.020 +M43 plan-12 O45 0.020 +M43 plan-13 C48 0.020 +M43 plan-13 C49 0.020 +M43 plan-13 N51 0.020 +M43 plan-13 O50 0.020 +M43 plan-14 C12 0.020 +M43 plan-14 C49 0.020 M43 plan-14 HN51 0.020 -M43 plan-14 N51 0.020 -M43 plan-15 C54 0.020 -M43 plan-15 C55 0.020 -M43 plan-15 O56 0.020 -M43 plan-15 O57 0.020 -M43 plan-16 C60 0.020 -M43 plan-16 C61 0.020 -M43 plan-16 N62 0.020 -M43 plan-16 O63 0.020 -M43 plan-17 C61 0.020 +M43 plan-14 N51 0.020 +M43 plan-15 C54 0.020 +M43 plan-15 C55 0.020 +M43 plan-15 O56 0.020 +M43 plan-15 O57 0.020 +M43 plan-16 C60 0.020 +M43 plan-16 C61 0.020 +M43 plan-16 N62 0.020 +M43 plan-16 O63 0.020 +M43 plan-17 C61 0.020 M43 plan-17 HN62 0.020 M43 plan-17 HN6A 0.020 -M43 plan-17 N62 0.020 +M43 plan-17 N62 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +M43 ring-1 C12 NO +M43 ring-1 N13 NO +M43 ring-1 C14 NO +M43 ring-1 C40 NO +M43 ring-1 C46 NO +M43 ring-2 C12 NO +M43 ring-2 C46 NO +M43 ring-2 C48 NO +M43 ring-2 C49 NO +M43 ring-2 N51 NO +M43 ring-3 C16 NO +M43 ring-3 N17 NO +M43 ring-3 C18 NO +M43 ring-3 C29 NO +M43 ring-3 C35 NO +M43 ring-4 C19 NO +M43 ring-4 C20 NO +M43 ring-4 C22 NO +M43 ring-4 C23 NO +M43 ring-4 C24 NO +M43 ring-4 C27 NO +M43 ring-5 C05 NO +M43 ring-5 C06 NO +M43 ring-5 C20 NO +M43 ring-5 N21 NO +M43 ring-5 C22 NO +M43 ring-6 C08 NO +M43 ring-6 N09 NO +M43 ring-6 C10 NO +M43 ring-6 C52 NO +M43 ring-6 C58 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +M43 acedrg 311 'dictionary generator' +M43 'acedrg_database' 12 'data source' +M43 rdkit 2019.09.1 'Chemoinformatics tool' +M43 servalcat 0.4.93 'optimization tool' +M43 metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/M6O.cif b/m/M6O.cif new file mode 100644 index 000000000..23774d44a --- /dev/null +++ b/m/M6O.cif @@ -0,0 +1,585 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +M6O M6O "lauric acid functionalized hexamolybdoaluminate" NON-POLYMER 72 42 . + +data_comp_M6O +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +M6O AL43 AL43 AL AL 9.00 25.677 -8.219 28.491 +M6O MO44 MO44 MO MO 11.00 26.321 -8.868 25.949 +M6O MO45 MO45 MO MO 11.00 27.840 -7.095 27.320 +M6O MO46 MO46 MO MO 11.00 27.156 -6.395 29.839 +M6O MO47 MO47 MO MO 11.00 24.950 -7.468 30.982 +M6O MO48 MO48 MO MO 11.00 23.440 -9.239 29.615 +M6O MO49 MO49 MO MO 11.00 24.127 -9.948 27.096 +M6O C02 C02 C CH2 0 25.605 -5.630 27.754 +M6O C03 C03 C CH2 0 23.534 -6.646 28.824 +M6O C04 C04 C CH2 0 24.163 -7.313 26.462 +M6O C05 C05 C CT 0 24.175 -6.157 27.498 +M6O C06 C06 C C 0 23.414 -4.287 25.855 +M6O C07 C07 C CH2 0 22.339 -3.242 25.638 +M6O C08 C08 C CH2 0 19.795 0.805 25.666 +M6O C09 C09 C CH2 0 20.060 2.293 25.416 +M6O C10 C10 C CH2 0 20.497 2.702 24.009 +M6O C11 C11 C CH2 0 20.741 4.195 23.772 +M6O C12 C12 C CH2 0 22.189 4.678 23.844 +M6O C13 C13 C CH2 0 22.435 6.187 23.713 +M6O C14 C14 C CH3 0 22.740 6.943 24.996 +M6O C15 C15 C CH2 0 22.766 -1.840 26.094 +M6O C16 C16 C CH2 0 20.875 -0.030 26.360 +M6O C17 C17 C CH2 0 21.958 -0.665 25.485 +M6O N01 N01 N NH1 0 23.331 -5.041 26.985 +M6O O18 O18 O O -2 27.137 -8.646 27.431 +M6O O19 O19 O OC -1 26.509 -6.613 28.274 +M6O O20 O20 O O -2 26.391 -7.885 30.169 +M6O O21 O21 O OC -1 24.225 -7.730 29.459 +M6O O22 O22 O O -2 24.747 -9.813 28.681 +M6O O23 O23 O OC -1 24.929 -8.461 26.850 +M6O O24 O24 O O -2 27.232 -7.445 25.772 +M6O O25 O25 O O -2 28.370 -7.164 28.933 +M6O O26 O26 O O -2 25.849 -6.031 30.862 +M6O O27 O27 O O -2 24.426 -9.084 30.989 +M6O O28 O28 O O -2 22.790 -9.618 28.091 +M6O O29 O29 O O -2 25.661 -10.342 26.478 +M6O O30 O30 O O -1 25.830 -8.962 24.323 +M6O O31 O31 O O -1 27.634 -9.793 25.392 +M6O O32 O32 O O -1 29.327 -7.817 26.921 +M6O O33 O33 O O -1 28.649 -5.667 26.872 +M6O O34 O34 O O -1 27.825 -4.832 29.864 +M6O O35 O35 O O -1 25.703 -7.828 32.463 +M6O O36 O36 O O -1 23.735 -6.823 31.983 +M6O O37 O37 O O -1 21.942 -8.917 30.354 +M6O O38 O38 O O -1 23.146 -10.827 30.146 +M6O O39 O39 O O -1 23.920 -11.618 27.337 +M6O O40 O40 O O -1 23.212 -10.230 25.690 +M6O O41 O41 O O 0 24.320 -4.415 25.020 +M6O O42 O42 O O -1 28.164 -6.635 31.186 +M6O H1 H1 H H 0 25.568 -4.879 28.381 +M6O H2 H2 H H 0 25.980 -5.287 26.919 +M6O H3 H3 H H 0 22.611 -6.926 28.657 +M6O H4 H4 H H 0 23.492 -5.902 29.460 +M6O H5 H5 H H 0 24.521 -6.993 25.611 +M6O H6 H6 H H 0 23.240 -7.596 26.296 +M6O H7 H7 H H 0 21.526 -3.502 26.121 +M6O H8 H8 H H 0 22.120 -3.218 24.681 +M6O H9 H9 H H 0 19.582 0.378 24.805 +M6O H10 H10 H H 0 18.979 0.739 26.208 +M6O H11 H11 H H 0 20.744 2.602 26.051 +M6O H12 H12 H H 0 19.236 2.784 25.631 +M6O H13 H13 H H 0 19.806 2.404 23.377 +M6O H14 H14 H H 0 21.317 2.208 23.786 +M6O H15 H15 H H 0 20.212 4.708 24.423 +M6O H41 H41 H H 0 20.389 4.422 22.883 +M6O H16 H16 H H 0 22.689 4.250 23.115 +M6O H42 H42 H H 0 22.582 4.357 24.686 +M6O H17 H17 H H 0 21.658 6.609 23.286 +M6O H18 H18 H H 0 23.194 6.305 23.103 +M6O H19 H19 H H 0 22.863 7.891 24.795 +M6O H20 H20 H H 0 23.556 6.589 25.397 +M6O H21 H21 H H 0 21.999 6.839 25.622 +M6O H22 H22 H H 0 23.713 -1.711 25.863 +M6O H23 H23 H H 0 22.702 -1.797 27.074 +M6O H24 H24 H H 0 20.423 -0.748 26.856 +M6O H25 H25 H H 0 21.319 0.533 27.032 +M6O H26 H26 H H 0 21.542 -0.968 24.648 +M6O H27 H27 H H 0 22.595 0.040 25.239 +M6O H28 H28 H H 0 22.667 -4.822 27.509 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +M6O C02 C(CCCN)(H)2(O) +M6O C03 C(CCCN)(H)2(O) +M6O C04 C(CCCN)(H)2(O) +M6O C05 C(CHHO)3(NCH) +M6O C06 C(CCHH)(NCH)(O) +M6O C07 C(CCHH)(CNO)(H)2 +M6O C08 C(CCHH)2(H)2 +M6O C09 C(CCHH)2(H)2 +M6O C10 C(CCHH)2(H)2 +M6O C11 C(CCHH)2(H)2 +M6O C12 C(CCHH)2(H)2 +M6O C13 C(CCHH)(CH3)(H)2 +M6O C14 C(CCHH)(H)3 +M6O C15 C(CCHH)2(H)2 +M6O C16 C(CCHH)2(H)2 +M6O C17 C(CCHH)2(H)2 +M6O N01 N(CC3)(CCO)(H) +M6O O18 O +M6O O19 O(CCHH) +M6O O20 O +M6O O21 O(CCHH) +M6O O22 O +M6O O23 O(CCHH) +M6O O24 O +M6O O25 O +M6O O26 O +M6O O27 O +M6O O28 O +M6O O29 O +M6O O30 O +M6O O31 O +M6O O32 O +M6O O33 O +M6O O34 O +M6O O35 O +M6O O36 O +M6O O37 O +M6O O38 O +M6O O39 O +M6O O40 O +M6O O41 O(CCN) +M6O O42 O +M6O H1 H(CCHO) +M6O H2 H(CCHO) +M6O H3 H(CCHO) +M6O H4 H(CCHO) +M6O H5 H(CCHO) +M6O H6 H(CCHO) +M6O H7 H(CCCH) +M6O H8 H(CCCH) +M6O H9 H(CCCH) +M6O H10 H(CCCH) +M6O H11 H(CCCH) +M6O H12 H(CCCH) +M6O H13 H(CCCH) +M6O H14 H(CCCH) +M6O H15 H(CCCH) +M6O H41 H(CCCH) +M6O H16 H(CCCH) +M6O H42 H(CCCH) +M6O H17 H(CCCH) +M6O H18 H(CCCH) +M6O H19 H(CCHH) +M6O H20 H(CCHH) +M6O H21 H(CCHH) +M6O H22 H(CCCH) +M6O H23 H(CCCH) +M6O H24 H(CCCH) +M6O H25 H(CCCH) +M6O H26 H(CCCH) +M6O H27 H(CCCH) +M6O H28 H(NCC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +M6O O18 AL43 SINGLE n 1.91 0.06 1.91 0.06 +M6O O18 MO44 SINGLE n 1.7 0.02 1.7 0.02 +M6O O18 MO45 SINGLE n 1.7 0.02 1.7 0.02 +M6O O19 AL43 SINGLE n 1.91 0.06 1.91 0.06 +M6O O19 MO45 SINGLE n 1.7 0.02 1.7 0.02 +M6O O19 MO46 SINGLE n 1.7 0.02 1.7 0.02 +M6O O20 AL43 SINGLE n 1.91 0.06 1.91 0.06 +M6O O20 MO46 SINGLE n 1.7 0.02 1.7 0.02 +M6O O20 MO47 SINGLE n 1.7 0.02 1.7 0.02 +M6O O21 AL43 SINGLE n 1.91 0.06 1.91 0.06 +M6O O21 MO47 SINGLE n 1.7 0.02 1.7 0.02 +M6O O21 MO48 SINGLE n 1.7 0.02 1.7 0.02 +M6O O22 AL43 SINGLE n 1.91 0.06 1.91 0.06 +M6O O22 MO48 SINGLE n 1.7 0.02 1.7 0.02 +M6O O22 MO49 SINGLE n 1.7 0.02 1.7 0.02 +M6O O23 AL43 SINGLE n 1.91 0.06 1.91 0.06 +M6O O23 MO44 SINGLE n 1.7 0.02 1.7 0.02 +M6O O23 MO49 SINGLE n 1.7 0.02 1.7 0.02 +M6O O24 MO44 SINGLE n 1.7 0.02 1.7 0.02 +M6O O24 MO45 SINGLE n 1.7 0.02 1.7 0.02 +M6O O25 MO45 SINGLE n 1.7 0.02 1.7 0.02 +M6O O25 MO46 SINGLE n 1.7 0.02 1.7 0.02 +M6O O26 MO46 SINGLE n 1.7 0.02 1.7 0.02 +M6O O26 MO47 SINGLE n 1.7 0.02 1.7 0.02 +M6O O27 MO47 SINGLE n 1.7 0.02 1.7 0.02 +M6O O27 MO48 SINGLE n 1.7 0.02 1.7 0.02 +M6O O28 MO48 SINGLE n 1.7 0.02 1.7 0.02 +M6O O28 MO49 SINGLE n 1.7 0.02 1.7 0.02 +M6O O29 MO44 SINGLE n 1.7 0.02 1.7 0.02 +M6O O29 MO49 SINGLE n 1.7 0.02 1.7 0.02 +M6O O30 MO44 SINGLE n 1.7 0.02 1.7 0.02 +M6O O31 MO44 SINGLE n 1.7 0.02 1.7 0.02 +M6O O32 MO45 SINGLE n 1.7 0.02 1.7 0.02 +M6O O33 MO45 SINGLE n 1.7 0.02 1.7 0.02 +M6O O34 MO46 SINGLE n 1.7 0.02 1.7 0.02 +M6O O35 MO47 SINGLE n 1.7 0.02 1.7 0.02 +M6O O36 MO47 SINGLE n 1.7 0.02 1.7 0.02 +M6O O37 MO48 SINGLE n 1.7 0.02 1.7 0.02 +M6O O38 MO48 SINGLE n 1.7 0.02 1.7 0.02 +M6O O39 MO49 SINGLE n 1.7 0.02 1.7 0.02 +M6O O40 MO49 SINGLE n 1.7 0.02 1.7 0.02 +M6O O42 MO46 SINGLE n 1.7 0.02 1.7 0.02 +M6O C02 C05 SINGLE n 1.512 0.0200 1.512 0.0200 +M6O C02 O19 SINGLE n 1.421 0.0200 1.421 0.0200 +M6O C03 C05 SINGLE n 1.512 0.0200 1.512 0.0200 +M6O C03 O21 SINGLE n 1.421 0.0200 1.421 0.0200 +M6O C04 C05 SINGLE n 1.512 0.0200 1.512 0.0200 +M6O C04 O23 SINGLE n 1.421 0.0200 1.421 0.0200 +M6O C05 N01 SINGLE n 1.478 0.0100 1.478 0.0100 +M6O C06 C07 SINGLE n 1.510 0.0100 1.510 0.0100 +M6O C06 N01 SINGLE n 1.336 0.0139 1.336 0.0139 +M6O C06 O41 DOUBLE n 1.234 0.0183 1.234 0.0183 +M6O C07 C15 SINGLE n 1.517 0.0200 1.517 0.0200 +M6O C08 C09 SINGLE n 1.523 0.0122 1.523 0.0122 +M6O C08 C16 SINGLE n 1.523 0.0122 1.523 0.0122 +M6O C09 C10 SINGLE n 1.523 0.0122 1.523 0.0122 +M6O C10 C11 SINGLE n 1.523 0.0122 1.523 0.0122 +M6O C11 C12 SINGLE n 1.523 0.0122 1.523 0.0122 +M6O C12 C13 SINGLE n 1.520 0.0170 1.520 0.0170 +M6O C13 C14 SINGLE n 1.513 0.0200 1.513 0.0200 +M6O C15 C17 SINGLE n 1.521 0.0200 1.521 0.0200 +M6O C16 C17 SINGLE n 1.523 0.0122 1.523 0.0122 +M6O C02 H1 SINGLE n 1.092 0.0100 0.978 0.0200 +M6O C02 H2 SINGLE n 1.092 0.0100 0.978 0.0200 +M6O C03 H3 SINGLE n 1.092 0.0100 0.978 0.0200 +M6O C03 H4 SINGLE n 1.092 0.0100 0.978 0.0200 +M6O C04 H5 SINGLE n 1.092 0.0100 0.978 0.0200 +M6O C04 H6 SINGLE n 1.092 0.0100 0.978 0.0200 +M6O C07 H7 SINGLE n 1.092 0.0100 0.981 0.0172 +M6O C07 H8 SINGLE n 1.092 0.0100 0.981 0.0172 +M6O C08 H9 SINGLE n 1.092 0.0100 0.982 0.0163 +M6O C08 H10 SINGLE n 1.092 0.0100 0.982 0.0163 +M6O C09 H11 SINGLE n 1.092 0.0100 0.982 0.0163 +M6O C09 H12 SINGLE n 1.092 0.0100 0.982 0.0163 +M6O C10 H13 SINGLE n 1.092 0.0100 0.982 0.0163 +M6O C10 H14 SINGLE n 1.092 0.0100 0.982 0.0163 +M6O C11 H15 SINGLE n 1.092 0.0100 0.982 0.0163 +M6O C11 H41 SINGLE n 1.092 0.0100 0.982 0.0163 +M6O C12 H16 SINGLE n 1.092 0.0100 0.982 0.0163 +M6O C12 H42 SINGLE n 1.092 0.0100 0.982 0.0163 +M6O C13 H17 SINGLE n 1.092 0.0100 0.981 0.0155 +M6O C13 H18 SINGLE n 1.092 0.0100 0.981 0.0155 +M6O C14 H19 SINGLE n 1.092 0.0100 0.976 0.0140 +M6O C14 H20 SINGLE n 1.092 0.0100 0.976 0.0140 +M6O C14 H21 SINGLE n 1.092 0.0100 0.976 0.0140 +M6O C15 H22 SINGLE n 1.092 0.0100 0.982 0.0161 +M6O C15 H23 SINGLE n 1.092 0.0100 0.982 0.0161 +M6O C16 H24 SINGLE n 1.092 0.0100 0.982 0.0163 +M6O C16 H25 SINGLE n 1.092 0.0100 0.982 0.0163 +M6O C17 H26 SINGLE n 1.092 0.0100 0.982 0.0163 +M6O C17 H27 SINGLE n 1.092 0.0100 0.982 0.0163 +M6O N01 H28 SINGLE n 1.013 0.0120 0.871 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +M6O AL43 O18 MO44 109.47 5.0 +M6O AL43 O18 MO45 109.47 5.0 +M6O AL43 O19 C02 109.47 5.0 +M6O AL43 O19 MO45 109.47 5.0 +M6O AL43 O19 MO46 109.47 5.0 +M6O AL43 O20 MO46 109.47 5.0 +M6O AL43 O20 MO47 109.47 5.0 +M6O AL43 O21 C03 109.47 5.0 +M6O AL43 O21 MO47 109.47 5.0 +M6O AL43 O21 MO48 109.47 5.0 +M6O AL43 O22 MO48 109.47 5.0 +M6O AL43 O22 MO49 109.47 5.0 +M6O AL43 O23 C04 109.47 5.0 +M6O AL43 O23 MO44 109.47 5.0 +M6O AL43 O23 MO49 109.47 5.0 +M6O MO44 O18 MO45 109.47 5.0 +M6O MO44 O23 C04 109.47 5.0 +M6O MO44 O23 MO49 109.47 5.0 +M6O MO44 O24 MO45 109.47 5.0 +M6O MO44 O29 MO49 109.47 5.0 +M6O MO45 O19 C02 109.47 5.0 +M6O MO45 O19 MO46 109.47 5.0 +M6O MO45 O25 MO46 109.47 5.0 +M6O MO46 O19 C02 109.47 5.0 +M6O MO46 O20 MO47 109.47 5.0 +M6O MO46 O26 MO47 109.47 5.0 +M6O MO47 O21 C03 109.47 5.0 +M6O MO47 O21 MO48 109.47 5.0 +M6O MO47 O27 MO48 109.47 5.0 +M6O MO48 O21 C03 109.47 5.0 +M6O MO48 O22 MO49 109.47 5.0 +M6O MO48 O28 MO49 109.47 5.0 +M6O MO49 O23 C04 109.47 5.0 +M6O C05 C02 O19 110.075 3.00 +M6O C05 C02 H1 109.546 1.50 +M6O C05 C02 H2 109.546 1.50 +M6O O19 C02 H1 109.206 3.00 +M6O O19 C02 H2 109.206 3.00 +M6O H1 C02 H2 108.532 3.00 +M6O C05 C03 O21 110.075 3.00 +M6O C05 C03 H3 109.546 1.50 +M6O C05 C03 H4 109.546 1.50 +M6O O21 C03 H3 109.206 3.00 +M6O O21 C03 H4 109.206 3.00 +M6O H3 C03 H4 108.532 3.00 +M6O C05 C04 O23 110.075 3.00 +M6O C05 C04 H5 109.546 1.50 +M6O C05 C04 H6 109.546 1.50 +M6O O23 C04 H5 109.206 3.00 +M6O O23 C04 H6 109.206 3.00 +M6O H5 C04 H6 108.532 3.00 +M6O C02 C05 C03 109.500 3.00 +M6O C02 C05 C04 109.500 3.00 +M6O C02 C05 N01 108.641 3.00 +M6O C03 C05 C04 109.500 3.00 +M6O C03 C05 N01 108.641 3.00 +M6O C04 C05 N01 108.641 3.00 +M6O C07 C06 N01 115.877 1.50 +M6O C07 C06 O41 121.549 1.50 +M6O N01 C06 O41 122.574 1.50 +M6O C06 C07 C15 112.779 1.69 +M6O C06 C07 H7 108.933 1.50 +M6O C06 C07 H8 108.933 1.50 +M6O C15 C07 H7 108.951 1.50 +M6O C15 C07 H8 108.951 1.50 +M6O H7 C07 H8 107.827 1.56 +M6O C09 C08 C16 114.444 3.00 +M6O C09 C08 H9 108.648 1.50 +M6O C09 C08 H10 108.648 1.50 +M6O C16 C08 H9 108.648 1.50 +M6O C16 C08 H10 108.648 1.50 +M6O H9 C08 H10 107.566 1.82 +M6O C08 C09 C10 114.444 3.00 +M6O C08 C09 H11 108.648 1.50 +M6O C08 C09 H12 108.648 1.50 +M6O C10 C09 H11 108.648 1.50 +M6O C10 C09 H12 108.648 1.50 +M6O H11 C09 H12 107.566 1.82 +M6O C09 C10 C11 114.444 3.00 +M6O C09 C10 H13 108.648 1.50 +M6O C09 C10 H14 108.648 1.50 +M6O C11 C10 H13 108.648 1.50 +M6O C11 C10 H14 108.648 1.50 +M6O H13 C10 H14 107.566 1.82 +M6O C10 C11 C12 114.444 3.00 +M6O C10 C11 H15 108.648 1.50 +M6O C10 C11 H41 108.648 1.50 +M6O C12 C11 H15 108.648 1.50 +M6O C12 C11 H41 108.648 1.50 +M6O H15 C11 H41 107.566 1.82 +M6O C11 C12 C13 114.717 3.00 +M6O C11 C12 H16 108.648 1.50 +M6O C11 C12 H42 108.648 1.50 +M6O C13 C12 H16 108.530 2.67 +M6O C13 C12 H42 108.530 2.67 +M6O H16 C12 H42 107.566 1.82 +M6O C12 C13 C14 114.014 3.00 +M6O C12 C13 H17 108.682 2.59 +M6O C12 C13 H18 108.682 2.59 +M6O C14 C13 H17 108.861 1.94 +M6O C14 C13 H18 108.861 1.94 +M6O H17 C13 H18 107.740 2.11 +M6O C13 C14 H19 109.544 1.50 +M6O C13 C14 H20 109.544 1.50 +M6O C13 C14 H21 109.544 1.50 +M6O H19 C14 H20 109.381 1.50 +M6O H19 C14 H21 109.381 1.50 +M6O H20 C14 H21 109.381 1.50 +M6O C07 C15 C17 113.359 1.65 +M6O C07 C15 H22 108.843 1.50 +M6O C07 C15 H23 108.843 1.50 +M6O C17 C15 H22 108.648 1.50 +M6O C17 C15 H23 108.648 1.50 +M6O H22 C15 H23 107.566 1.82 +M6O C08 C16 C17 114.444 3.00 +M6O C08 C16 H24 108.648 1.50 +M6O C08 C16 H25 108.648 1.50 +M6O C17 C16 H24 108.648 1.50 +M6O C17 C16 H25 108.648 1.50 +M6O H24 C16 H25 107.566 1.82 +M6O C15 C17 C16 114.444 3.00 +M6O C15 C17 H26 108.648 1.50 +M6O C15 C17 H27 108.648 1.50 +M6O C16 C17 H26 108.648 1.50 +M6O C16 C17 H27 108.648 1.50 +M6O H26 C17 H27 107.566 1.82 +M6O C05 N01 C06 127.441 2.54 +M6O C05 N01 H28 115.781 1.50 +M6O C06 N01 H28 116.778 2.29 +M6O O18 AL43 O19 90.01 4.96 +M6O O18 AL43 O20 90.01 4.96 +M6O O18 AL43 O21 180.0 7.55 +M6O O18 AL43 O22 90.01 4.96 +M6O O18 AL43 O23 90.01 4.96 +M6O O19 AL43 O20 90.01 4.96 +M6O O19 AL43 O21 90.01 4.96 +M6O O19 AL43 O22 180.0 7.55 +M6O O19 AL43 O23 90.01 4.96 +M6O O20 AL43 O21 90.01 4.96 +M6O O20 AL43 O22 90.01 4.96 +M6O O20 AL43 O23 180.0 7.55 +M6O O21 AL43 O22 90.01 4.96 +M6O O21 AL43 O23 90.01 4.96 +M6O O22 AL43 O23 90.01 4.96 +M6O O24 MO44 O31 89.15 11.05 +M6O O24 MO44 O18 89.15 11.05 +M6O O24 MO44 O30 89.15 11.05 +M6O O24 MO44 O23 89.15 11.05 +M6O O24 MO44 O29 159.65 8.52 +M6O O31 MO44 O18 89.15 11.05 +M6O O31 MO44 O30 89.15 11.05 +M6O O31 MO44 O23 159.59 8.39 +M6O O31 MO44 O29 89.15 11.05 +M6O O18 MO44 O30 159.59 8.39 +M6O O18 MO44 O23 89.15 11.05 +M6O O18 MO44 O29 89.15 11.05 +M6O O30 MO44 O23 89.15 11.05 +M6O O30 MO44 O29 89.15 11.05 +M6O O23 MO44 O29 89.15 11.05 +M6O O24 MO45 O32 89.16 11.01 +M6O O24 MO45 O18 89.16 11.01 +M6O O24 MO45 O19 89.16 11.01 +M6O O24 MO45 O25 159.76 8.58 +M6O O24 MO45 O33 89.16 11.01 +M6O O32 MO45 O18 89.16 11.01 +M6O O32 MO45 O19 159.76 8.58 +M6O O32 MO45 O25 89.16 11.01 +M6O O32 MO45 O33 89.16 11.01 +M6O O18 MO45 O19 89.16 11.01 +M6O O18 MO45 O25 89.16 11.01 +M6O O18 MO45 O33 159.76 8.58 +M6O O19 MO45 O25 89.16 11.01 +M6O O19 MO45 O33 89.16 11.01 +M6O O25 MO45 O33 89.16 11.01 +M6O O19 MO46 O20 89.15 11.02 +M6O O19 MO46 O25 89.15 11.02 +M6O O19 MO46 O42 159.72 8.53 +M6O O19 MO46 O34 89.15 11.02 +M6O O19 MO46 O26 89.15 11.02 +M6O O20 MO46 O25 89.15 11.02 +M6O O20 MO46 O42 89.15 11.02 +M6O O20 MO46 O34 159.72 8.53 +M6O O20 MO46 O26 89.15 11.02 +M6O O25 MO46 O42 89.15 11.02 +M6O O25 MO46 O34 89.15 11.02 +M6O O25 MO46 O26 159.72 8.53 +M6O O42 MO46 O34 89.15 11.02 +M6O O42 MO46 O26 89.15 11.02 +M6O O34 MO46 O26 89.15 11.02 +M6O O20 MO47 O35 89.15 11.02 +M6O O20 MO47 O26 89.15 11.02 +M6O O20 MO47 O21 89.15 11.02 +M6O O20 MO47 O27 89.15 11.02 +M6O O20 MO47 O36 159.71 8.54 +M6O O35 MO47 O26 89.15 11.02 +M6O O35 MO47 O21 159.71 8.54 +M6O O35 MO47 O27 89.15 11.02 +M6O O35 MO47 O36 89.15 11.02 +M6O O26 MO47 O21 89.15 11.02 +M6O O26 MO47 O27 159.71 8.54 +M6O O26 MO47 O36 89.15 11.02 +M6O O21 MO47 O27 89.15 11.02 +M6O O21 MO47 O36 89.15 11.02 +M6O O27 MO47 O36 89.15 11.02 +M6O O21 MO48 O22 89.15 11.04 +M6O O21 MO48 O28 89.15 11.04 +M6O O21 MO48 O27 89.15 11.04 +M6O O21 MO48 O37 89.15 11.04 +M6O O21 MO48 O38 159.66 8.48 +M6O O22 MO48 O28 89.15 11.04 +M6O O22 MO48 O27 89.15 11.04 +M6O O22 MO48 O37 159.72 8.62 +M6O O22 MO48 O38 89.15 11.04 +M6O O28 MO48 O27 159.72 8.62 +M6O O28 MO48 O37 89.15 11.04 +M6O O28 MO48 O38 89.15 11.04 +M6O O27 MO48 O37 89.15 11.04 +M6O O27 MO48 O38 89.15 11.04 +M6O O37 MO48 O38 89.15 11.04 +M6O O22 MO49 O23 89.15 11.05 +M6O O22 MO49 O28 89.15 11.05 +M6O O22 MO49 O29 89.15 11.05 +M6O O22 MO49 O39 89.15 11.05 +M6O O22 MO49 O40 159.65 8.54 +M6O O23 MO49 O28 89.15 11.05 +M6O O23 MO49 O29 89.15 11.05 +M6O O23 MO49 O39 159.72 8.7 +M6O O23 MO49 O40 89.15 11.05 +M6O O28 MO49 O29 159.65 8.54 +M6O O28 MO49 O39 89.15 11.05 +M6O O28 MO49 O40 89.15 11.05 +M6O O29 MO49 O39 89.15 11.05 +M6O O29 MO49 O40 89.15 11.05 +M6O O39 MO49 O40 89.15 11.05 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +M6O sp3_sp3_1 O19 C02 C05 C03 -60.000 10.0 3 +M6O sp3_sp3_2 C11 C12 C13 C14 180.000 10.0 3 +M6O sp3_sp3_3 C12 C13 C14 H19 180.000 10.0 3 +M6O sp3_sp3_4 C07 C15 C17 C16 180.000 10.0 3 +M6O sp3_sp3_5 C08 C16 C17 C15 180.000 10.0 3 +M6O sp3_sp3_6 O21 C03 C05 C02 180.000 10.0 3 +M6O sp3_sp3_7 O23 C04 C05 C02 -60.000 10.0 3 +M6O sp2_sp3_1 C06 N01 C05 C02 120.000 20.0 6 +M6O sp2_sp2_1 C07 C06 N01 C05 180.000 5.0 2 +M6O sp2_sp3_2 N01 C06 C07 C15 120.000 20.0 6 +M6O sp3_sp3_8 C06 C07 C15 C17 180.000 10.0 3 +M6O sp3_sp3_9 C09 C08 C16 C17 180.000 10.0 3 +M6O sp3_sp3_10 C16 C08 C09 C10 180.000 10.0 3 +M6O sp3_sp3_11 C08 C09 C10 C11 180.000 10.0 3 +M6O sp3_sp3_12 C09 C10 C11 C12 180.000 10.0 3 +M6O sp3_sp3_13 C10 C11 C12 C13 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +M6O chir_1 C05 N01 C02 C03 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +M6O plan-1 C06 0.020 +M6O plan-1 C07 0.020 +M6O plan-1 N01 0.020 +M6O plan-1 O41 0.020 +M6O plan-2 C05 0.020 +M6O plan-2 C06 0.020 +M6O plan-2 H28 0.020 +M6O plan-2 N01 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +M6O acedrg 311 'dictionary generator' +M6O 'acedrg_database' 12 'data source' +M6O rdkit 2019.09.1 'Chemoinformatics tool' +M6O servalcat 0.4.93 'optimization tool' +M6O metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MAC.cif b/m/MAC.cif index 415e939a6..68f275c25 100644 --- a/m/MAC.cif +++ b/m/MAC.cif @@ -7,26 +7,27 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MAC MAC 'MERCURY ACETATE ION ' NON-POLYMER 8 5 . +MAC MAC "MERCURY ACETATE ION" NON-POLYMER 7 4 . data_comp_MAC loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MAC O2 O O -0.500 0.000 0.000 0.000 -MAC C1 C C 0.000 0.000 0.000 0.000 -MAC C2 C CH3 0.000 0.000 0.000 0.000 -MAC H23 H H 0.000 0.000 0.000 0.000 -MAC H22 H H 0.000 0.000 0.000 0.000 -MAC H21 H H 0.000 0.000 0.000 0.000 -MAC O1 O O2 -0.500 0.000 0.000 0.000 -MAC HG HG HG 1.000 0.000 0.000 0.000 +MAC HG HG HG HG 1.00 -6.667 44.634 26.105 +MAC C1 C1 C C 0 -4.846 42.956 27.110 +MAC O1 O1 O OC -1 -5.826 42.857 26.337 +MAC O2 O2 O O 0 -4.084 43.947 27.146 +MAC C2 C2 C CH3 0 -4.564 41.821 28.054 +MAC H21 H21 H H 0 -5.220 41.119 27.929 +MAC H22 H22 H H 0 -4.607 42.139 28.969 +MAC H23 H23 H H 0 -3.679 41.465 27.881 loop_ _chem_comp_tree.comp_id @@ -34,31 +35,44 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -MAC O2 n/a C1 START -MAC C1 O2 O1 . -MAC C2 C1 H21 . -MAC H23 C2 . . -MAC H22 C2 . . -MAC H21 C2 . . -MAC O1 C1 HG . -MAC HG O1 . END +MAC O2 n/a C1 START +MAC C1 O2 O1 . +MAC C2 C1 H21 . +MAC H23 C2 . . +MAC H22 C2 . . +MAC H21 C2 . . +MAC O1 C1 HG . +MAC HG O1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MAC C1 C(CH3)(O)2 +MAC O1 O(CCO) +MAC O2 O(CCO) +MAC C2 C(COO)(H)3 +MAC H21 H(CCHH) +MAC H22 H(CCHH) +MAC H23 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MAC HG O1 single 2.234 0.020 2.234 0.020 -MAC O1 C1 deloc 1.454 0.020 1.454 0.020 -MAC C1 O2 deloc 1.220 0.020 1.220 0.020 -MAC C2 C1 single 1.500 0.020 1.500 0.020 -MAC H21 C2 single 1.089 0.010 0.989 0.005 -MAC H22 C2 single 1.089 0.010 0.989 0.005 -MAC H23 C2 single 1.089 0.010 0.989 0.005 +MAC HG O1 SINGLE n 1.98 0.2 1.98 0.2 +MAC C1 O1 SINGLE n 1.251 0.0200 1.251 0.0200 +MAC C1 O2 DOUBLE n 1.251 0.0200 1.251 0.0200 +MAC C1 C2 SINGLE n 1.502 0.0200 1.502 0.0200 +MAC C2 H21 SINGLE n 1.092 0.0100 0.969 0.0158 +MAC C2 H22 SINGLE n 1.092 0.0100 0.969 0.0158 +MAC C2 H23 SINGLE n 1.092 0.0100 0.969 0.0158 loop_ _chem_comp_angle.comp_id @@ -67,16 +81,16 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MAC O2 C1 C2 123.000 3.000 -MAC O2 C1 O1 119.000 3.000 -MAC C2 C1 O1 120.000 3.000 -MAC C1 C2 H23 109.470 3.000 -MAC C1 C2 H22 109.470 3.000 -MAC C1 C2 H21 109.470 3.000 -MAC H23 C2 H22 109.470 3.000 -MAC H23 C2 H21 109.470 3.000 -MAC H22 C2 H21 109.470 3.000 -MAC C1 O1 HG 120.000 3.000 +MAC HG O1 C1 109.47 5.0 +MAC O1 C1 O2 124.069 3.00 +MAC O1 C1 C2 117.966 3.00 +MAC O2 C1 C2 117.966 3.00 +MAC C1 C2 H21 109.683 1.50 +MAC C1 C2 H22 109.683 1.50 +MAC C1 C2 H23 109.683 1.50 +MAC H21 C2 H22 109.386 2.29 +MAC H21 C2 H23 109.386 2.29 +MAC H22 C2 H23 109.386 2.29 loop_ _chem_comp_tor.comp_id @@ -88,8 +102,7 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MAC var_1 O2 C1 C2 H21 0.000 20.000 1 -MAC var_2 O2 C1 O1 HG 0.000 20.000 1 +MAC sp2_sp3_1 O1 C1 C2 H21 0.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id @@ -97,6 +110,17 @@ _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd MAC plan-1 C1 0.020 +MAC plan-1 C2 0.020 MAC plan-1 O1 0.020 MAC plan-1 O2 0.020 -MAC plan-1 C2 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MAC acedrg 311 'dictionary generator' +MAC 'acedrg_database' 12 'data source' +MAC rdkit 2019.09.1 'Chemoinformatics tool' +MAC servalcat 0.4.93 'optimization tool' +MAC metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MAP.cif b/m/MAP.cif index 404bf1071..e8fbb1517 100644 --- a/m/MAP.cif +++ b/m/MAP.cif @@ -7,66 +7,64 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MAP MAP 'MAGNESIUM-5'-ADENYLY-IMIDO-TRIPHOSPH' NON-POLYMER 48 32 . +MAP MAP "MAGNESIUM-5'-ADENYLY-IMIDO-TRIPHOSPHATE" NON-POLYMER 44 31 . data_comp_MAP loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MAP MG MG MG 0.000 0.000 0.000 0.000 -MAP O2A O O2 0.000 -1.169 -1.249 0.679 -MAP PA P P 0.000 -2.549 -0.479 0.980 -MAP O1A O O 0.000 -3.538 -1.433 1.531 -MAP O3A O O2 0.000 -2.287 0.698 2.047 -MAP PB P P 0.000 -2.110 -0.008 3.484 -MAP O1B O O 0.000 -3.341 -0.757 3.820 -MAP O2B O OH1 0.000 -0.862 -1.024 3.433 -MAP HOB2 H H 0.000 0.023 -0.693 3.225 -MAP N3B N NH1 0.000 -1.830 1.167 4.655 -MAP HNB1 H H 0.000 -1.776 2.165 4.508 -MAP PG P P 0.000 -1.657 0.357 6.120 -MAP O2G O OH1 0.000 -1.385 1.424 7.295 -MAP HOG2 H H 0.000 -1.261 1.121 8.205 -MAP O3G O OH1 0.000 -3.004 -0.464 6.443 -MAP HOG3 H H 0.000 -3.845 0.004 6.532 -MAP O1G O O 0.000 -0.516 -0.582 6.034 -MAP "O5'" O O2 0.000 -3.120 0.155 -0.386 -MAP "C5'" C CH2 0.000 -3.443 -0.940 -1.246 -MAP "H5'1" H H 0.000 -4.195 -1.569 -0.765 -MAP "H5'2" H H 0.000 -2.545 -1.531 -1.436 -MAP "C4'" C CH1 0.000 -3.994 -0.405 -2.569 -MAP "H4'" H H 0.000 -4.856 0.253 -2.387 -MAP "C3'" C CH1 0.000 -4.396 -1.572 -3.498 -MAP "H3'" H H 0.000 -3.836 -2.481 -3.239 -MAP "O3'" O OH1 0.000 -5.803 -1.811 -3.422 -MAP "HO3'" H H 0.000 -6.037 -2.542 -4.009 -MAP "C2'" C CH1 0.000 -4.004 -1.079 -4.912 -MAP "H2'" H H 0.000 -3.249 -1.744 -5.354 -MAP "O2'" O OH1 0.000 -5.156 -1.002 -5.752 -MAP "HO2'" H H 0.000 -5.547 -1.882 -5.843 -MAP "C1'" C CH1 0.000 -3.408 0.325 -4.665 -MAP "H1'" H H 0.000 -4.178 1.097 -4.807 -MAP "O4'" O O2 0.000 -2.964 0.304 -3.291 -MAP N9 N NR5 0.000 -2.276 0.564 -5.564 -MAP C4 C CR56 0.000 -2.344 1.058 -6.842 -MAP C5 C CR56 0.000 -1.021 1.108 -7.309 -MAP N7 N NRD5 0.000 -0.226 0.658 -6.308 -MAP C8 C CR15 0.000 -0.962 0.334 -5.284 -MAP H8 H H 0.000 -0.586 -0.059 -4.348 -MAP N3 N NRD6 0.000 -3.328 1.455 -7.643 -MAP C2 C CR16 0.000 -3.068 1.895 -8.857 -MAP H2 H H 0.000 -3.893 2.210 -9.484 -MAP N1 N NRD6 0.000 -1.841 1.966 -9.337 -MAP C6 C CR6 0.000 -0.793 1.591 -8.609 -MAP N6 N NH2 0.000 0.490 1.668 -9.121 -MAP HN62 H H 0.000 1.287 1.381 -8.562 -MAP HN61 H H 0.000 0.650 2.014 -10.063 +MAP MG MG MG MG 1.00 29.342 17.078 23.965 +MAP PG PG P P 0 30.714 15.140 22.843 +MAP O1G O1G O O 0 29.561 15.012 23.815 +MAP O2G O2G O OP -1 30.216 15.811 21.581 +MAP O3G O3G O OP -1 31.213 13.754 22.493 +MAP PB PB P P 0 32.040 17.647 23.685 +MAP O1B O1B O O 0 30.826 18.350 23.149 +MAP O2B O2B O OP -1 33.395 18.144 23.271 +MAP N3B N3B N N31 0 31.922 16.022 23.512 +MAP PA PA P P 0 30.881 17.593 26.396 +MAP O1A O1A O O 0 31.084 16.215 26.909 +MAP O2A O2A O OP -1 29.548 17.940 25.835 +MAP O3A O3A O O2 0 31.995 17.864 25.273 +MAP "O5'" O5' O O2 0 31.267 18.638 27.548 +MAP "C5'" C5' C CH2 0 31.380 20.049 27.193 +MAP "C4'" C4' C CH1 0 30.886 20.900 28.341 +MAP "O4'" O4' O O2 0 31.613 20.541 29.538 +MAP "C3'" C3' C CH1 0 31.050 22.423 28.178 +MAP "O3'" O3' O OH1 0 29.780 23.053 28.326 +MAP "C2'" C2' C CH1 0 32.053 22.815 29.276 +MAP "O2'" O2' O OH1 0 31.796 24.092 29.825 +MAP "C1'" C1' C CH1 0 31.836 21.711 30.313 +MAP N9 N9 N NR5 0 32.952 21.452 31.226 +MAP C8 C8 C CR15 0 34.249 21.129 30.911 +MAP N7 N7 N NRD5 0 35.020 20.950 31.956 +MAP C5 C5 C CR56 0 34.172 21.156 33.035 +MAP C6 C6 C CR6 0 34.390 21.105 34.425 +MAP N6 N6 N NH2 0 35.569 20.819 34.980 +MAP N1 N1 N NRD6 0 33.331 21.359 35.232 +MAP C2 C2 C CR16 0 32.151 21.644 34.669 +MAP N3 N3 N NRD6 0 31.832 21.721 33.382 +MAP C4 C4 C CR56 0 32.896 21.464 32.601 +MAP HNB1 HNB1 H H 0 32.528 15.559 23.939 +MAP "H5'1" H5'1 H H 0 30.841 20.243 26.383 +MAP "H5'2" H5'2 H H 0 32.328 20.269 26.998 +MAP "H4'" H4' H H 0 29.927 20.693 28.479 +MAP "H3'" H3' H H 0 31.426 22.652 27.288 +MAP "HO3'" HO3' H H 0 29.827 23.867 28.122 +MAP "H2'" H2' H H 0 32.977 22.771 28.922 +MAP "HO2'" HO2' H H 0 32.437 24.342 30.311 +MAP "H1'" H1' H H 0 31.001 21.926 30.858 +MAP H8 H8 H H 0 34.557 21.056 30.024 +MAP HN61 HN61 H H 0 35.654 20.799 35.857 +MAP HN62 HN62 H H 0 36.265 20.649 34.469 +MAP H2 H2 H H 0 31.444 21.815 35.274 loop_ _chem_comp_tree.comp_id @@ -74,117 +72,164 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -MAP MG n/a O2A START -MAP O2A MG PA . -MAP PA O2A "O5'" . -MAP O1A PA . . -MAP O3A PA PB . -MAP PB O3A N3B . -MAP O1B PB . . -MAP O2B PB HOB2 . -MAP HOB2 O2B . . -MAP N3B PB PG . -MAP HNB1 N3B . . -MAP PG N3B O1G . -MAP O2G PG HOG2 . -MAP HOG2 O2G . . -MAP O3G PG HOG3 . -MAP HOG3 O3G . . -MAP O1G PG . . -MAP "O5'" PA "C5'" . -MAP "C5'" "O5'" "C4'" . -MAP "H5'1" "C5'" . . -MAP "H5'2" "C5'" . . -MAP "C4'" "C5'" "C3'" . -MAP "H4'" "C4'" . . -MAP "C3'" "C4'" "C2'" . -MAP "H3'" "C3'" . . -MAP "O3'" "C3'" "HO3'" . -MAP "HO3'" "O3'" . . -MAP "C2'" "C3'" "C1'" . -MAP "H2'" "C2'" . . -MAP "O2'" "C2'" "HO2'" . -MAP "HO2'" "O2'" . . -MAP "C1'" "C2'" N9 . -MAP "H1'" "C1'" . . -MAP "O4'" "C1'" . . -MAP N9 "C1'" C4 . -MAP C4 N9 N3 . -MAP C5 C4 N7 . -MAP N7 C5 C8 . -MAP C8 N7 H8 . -MAP H8 C8 . . -MAP N3 C4 C2 . -MAP C2 N3 N1 . -MAP H2 C2 . . -MAP N1 C2 C6 . -MAP C6 N1 N6 . -MAP N6 C6 HN61 . -MAP HN62 N6 . . -MAP HN61 N6 . END -MAP "C4'" "O4'" . ADD -MAP N9 C8 . ADD -MAP C5 C6 . ADD +MAP MG n/a O2A START +MAP O2A MG PA . +MAP PA O2A "O5'" . +MAP O1A PA . . +MAP O3A PA PB . +MAP PB O3A N3B . +MAP O1B PB . . +MAP O2B PB HOB2 . +MAP HOB2 O2B . . +MAP N3B PB PG . +MAP HNB1 N3B . . +MAP PG N3B O1G . +MAP O2G PG HOG2 . +MAP HOG2 O2G . . +MAP O3G PG HOG3 . +MAP HOG3 O3G . . +MAP O1G PG . . +MAP "O5'" PA "C5'" . +MAP "C5'" "O5'" "C4'" . +MAP "H5'1" "C5'" . . +MAP "H5'2" "C5'" . . +MAP "C4'" "C5'" "C3'" . +MAP "H4'" "C4'" . . +MAP "C3'" "C4'" "C2'" . +MAP "H3'" "C3'" . . +MAP "O3'" "C3'" "HO3'" . +MAP "HO3'" "O3'" . . +MAP "C2'" "C3'" "C1'" . +MAP "H2'" "C2'" . . +MAP "O2'" "C2'" "HO2'" . +MAP "HO2'" "O2'" . . +MAP "C1'" "C2'" N9 . +MAP "H1'" "C1'" . . +MAP "O4'" "C1'" . . +MAP N9 "C1'" C4 . +MAP C4 N9 N3 . +MAP C5 C4 N7 . +MAP N7 C5 C8 . +MAP C8 N7 H8 . +MAP H8 C8 . . +MAP N3 C4 C2 . +MAP C2 N3 N1 . +MAP H2 C2 . . +MAP N1 C2 C6 . +MAP C6 N1 N6 . +MAP N6 C6 HN61 . +MAP HN62 N6 . . +MAP HN61 N6 . END +MAP "C4'" "O4'" . ADD +MAP N9 C8 . ADD +MAP C5 C6 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MAP PG P(NHP)(O)3 +MAP O1G O(PNOO) +MAP O2G O(PNOO) +MAP O3G O(PNOO) +MAP PB P(NHP)(OP)(O)2 +MAP O1B O(PNOO) +MAP O2B O(PNOO) +MAP N3B N(PO3)2(H) +MAP PA P(OC)(OP)(O)2 +MAP O1A O(PO3) +MAP O2A O(PO3) +MAP O3A O(PNOO)(PO3) +MAP "O5'" O(CC[5]HH)(PO3) +MAP "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +MAP "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +MAP "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +MAP "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +MAP "O3'" O(C[5]C[5]2H)(H) +MAP "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +MAP "O2'" O(C[5]C[5]2H)(H) +MAP "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +MAP N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +MAP C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +MAP N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +MAP C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +MAP C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +MAP N6 N(C[6a]C[5a,6a]N[6a])(H)2 +MAP N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +MAP C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +MAP N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +MAP C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +MAP HNB1 H(NPP) +MAP "H5'1" H(CC[5]HO) +MAP "H5'2" H(CC[5]HO) +MAP "H4'" H(C[5]C[5]O[5]C) +MAP "H3'" H(C[5]C[5]2O) +MAP "HO3'" H(OC[5]) +MAP "H2'" H(C[5]C[5]2O) +MAP "HO2'" H(OC[5]) +MAP "H1'" H(C[5]N[5a]C[5]O[5]) +MAP H8 H(C[5a]N[5a]2) +MAP HN61 H(NC[6a]H) +MAP HN62 H(NC[6a]H) +MAP H2 H(C[6a]N[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MAP O1G PG double 1.480 0.020 1.480 0.020 -MAP O2G PG single 1.610 0.020 1.610 0.020 -MAP O3G PG single 1.610 0.020 1.610 0.020 -MAP PG N3B single 1.750 0.020 1.750 0.020 -MAP HOG2 O2G single 0.970 0.012 0.839 0.014 -MAP HOG3 O3G single 0.970 0.012 0.839 0.014 -MAP O1B PB double 1.480 0.020 1.480 0.020 -MAP O2B PB single 1.610 0.020 1.610 0.020 -MAP N3B PB single 1.750 0.020 1.750 0.020 -MAP PB O3A single 1.610 0.020 1.610 0.020 -MAP HOB2 O2B single 0.970 0.012 0.839 0.014 -MAP HNB1 N3B single 1.036 0.016 0.914 0.007 -MAP O1A PA double 1.480 0.020 1.480 0.020 -MAP PA O2A single 1.610 0.020 1.610 0.020 -MAP O3A PA single 1.610 0.020 1.610 0.020 -MAP "O5'" PA single 1.610 0.020 1.610 0.020 -MAP O2A MG single 1.970 0.020 1.970 0.020 -MAP "C5'" "O5'" single 1.426 0.020 1.426 0.020 -MAP "C4'" "C5'" single 1.524 0.020 1.524 0.020 -MAP "H5'1" "C5'" single 1.089 0.010 0.989 0.005 -MAP "H5'2" "C5'" single 1.089 0.010 0.989 0.005 -MAP "C4'" "O4'" single 1.426 0.020 1.426 0.020 -MAP "C3'" "C4'" single 1.524 0.020 1.524 0.020 -MAP "H4'" "C4'" single 1.089 0.010 0.989 0.005 -MAP "O4'" "C1'" single 1.426 0.020 1.426 0.020 -MAP "O3'" "C3'" single 1.432 0.020 1.432 0.020 -MAP "C2'" "C3'" single 1.524 0.020 1.524 0.020 -MAP "H3'" "C3'" single 1.089 0.010 0.989 0.005 -MAP "HO3'" "O3'" single 0.970 0.012 0.839 0.014 -MAP "O2'" "C2'" single 1.432 0.020 1.432 0.020 -MAP "C1'" "C2'" single 1.524 0.020 1.524 0.020 -MAP "H2'" "C2'" single 1.089 0.010 0.989 0.005 -MAP "HO2'" "O2'" single 0.970 0.012 0.839 0.014 -MAP N9 "C1'" single 1.485 0.020 1.485 0.020 -MAP "H1'" "C1'" single 1.089 0.010 0.989 0.005 -MAP N9 C8 single 1.337 0.020 1.337 0.020 -MAP C4 N9 single 1.337 0.020 1.337 0.020 -MAP C8 N7 double 1.350 0.020 1.350 0.020 -MAP H8 C8 single 1.082 0.013 0.975 0.010 -MAP N7 C5 single 1.350 0.020 1.350 0.020 -MAP C5 C6 single 1.490 0.020 1.490 0.020 -MAP C5 C4 double 1.490 0.020 1.490 0.020 -MAP N6 C6 single 1.355 0.020 1.355 0.020 -MAP C6 N1 double 1.350 0.020 1.350 0.020 -MAP HN61 N6 single 1.016 0.010 0.899 0.007 -MAP HN62 N6 single 1.016 0.010 0.899 0.007 -MAP N1 C2 single 1.337 0.020 1.337 0.020 -MAP C2 N3 double 1.337 0.020 1.337 0.020 -MAP H2 C2 single 1.082 0.013 0.975 0.010 -MAP N3 C4 single 1.355 0.020 1.355 0.020 +MAP O2A MG SINGLE n 2.07 0.2 2.07 0.2 +MAP PG O1G DOUBLE n 1.517 0.0200 1.517 0.0200 +MAP PG O2G SINGLE n 1.517 0.0200 1.517 0.0200 +MAP PG O3G SINGLE n 1.517 0.0200 1.517 0.0200 +MAP PG N3B SINGLE n 1.639 0.0200 1.639 0.0200 +MAP PB O1B DOUBLE n 1.503 0.0168 1.503 0.0168 +MAP PB O2B SINGLE n 1.503 0.0168 1.503 0.0168 +MAP PB N3B SINGLE n 1.639 0.0200 1.639 0.0200 +MAP PB O3A SINGLE n 1.604 0.0199 1.604 0.0199 +MAP PA O1A DOUBLE n 1.485 0.0100 1.485 0.0100 +MAP PA O2A SINGLE n 1.485 0.0100 1.485 0.0100 +MAP PA O3A SINGLE n 1.602 0.0126 1.602 0.0126 +MAP PA "O5'" SINGLE n 1.598 0.0100 1.598 0.0100 +MAP "O5'" "C5'" SINGLE n 1.445 0.0200 1.445 0.0200 +MAP "C5'" "C4'" SINGLE n 1.509 0.0100 1.509 0.0100 +MAP "C4'" "O4'" SINGLE n 1.444 0.0100 1.444 0.0100 +MAP "C4'" "C3'" SINGLE n 1.532 0.0100 1.532 0.0100 +MAP "O4'" "C1'" SINGLE n 1.423 0.0100 1.423 0.0100 +MAP "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 +MAP "C3'" "C2'" SINGLE n 1.532 0.0103 1.532 0.0103 +MAP "C2'" "O2'" SINGLE n 1.412 0.0100 1.412 0.0100 +MAP "C2'" "C1'" SINGLE n 1.528 0.0100 1.528 0.0100 +MAP "C1'" N9 SINGLE n 1.462 0.0102 1.462 0.0102 +MAP N9 C8 SINGLE y 1.371 0.0100 1.371 0.0100 +MAP N9 C4 SINGLE y 1.374 0.0101 1.374 0.0101 +MAP C8 N7 DOUBLE y 1.311 0.0100 1.311 0.0100 +MAP N7 C5 SINGLE y 1.388 0.0100 1.388 0.0100 +MAP C5 C6 SINGLE y 1.407 0.0100 1.407 0.0100 +MAP C5 C4 DOUBLE y 1.382 0.0100 1.382 0.0100 +MAP C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +MAP C6 N1 DOUBLE y 1.355 0.0106 1.355 0.0106 +MAP N1 C2 SINGLE y 1.338 0.0100 1.338 0.0100 +MAP C2 N3 DOUBLE y 1.329 0.0100 1.329 0.0100 +MAP N3 C4 SINGLE y 1.344 0.0100 1.344 0.0100 +MAP N3B HNB1 SINGLE n 1.018 0.0520 0.874 0.0200 +MAP "C5'" "H5'1" SINGLE n 1.092 0.0100 0.991 0.0200 +MAP "C5'" "H5'2" SINGLE n 1.092 0.0100 0.991 0.0200 +MAP "C4'" "H4'" SINGLE n 1.092 0.0100 0.990 0.0200 +MAP "C3'" "H3'" SINGLE n 1.092 0.0100 0.991 0.0200 +MAP "O3'" "HO3'" SINGLE n 0.972 0.0180 0.839 0.0200 +MAP "C2'" "H2'" SINGLE n 1.092 0.0100 0.991 0.0200 +MAP "O2'" "HO2'" SINGLE n 0.972 0.0180 0.839 0.0200 +MAP "C1'" "H1'" SINGLE n 1.092 0.0100 1.016 0.0200 +MAP C8 H8 SINGLE n 1.085 0.0150 0.942 0.0168 +MAP N6 HN61 SINGLE n 1.013 0.0120 0.880 0.0200 +MAP N6 HN62 SINGLE n 1.013 0.0120 0.880 0.0200 +MAP C2 H2 SINGLE n 1.085 0.0150 0.946 0.0200 loop_ _chem_comp_angle.comp_id @@ -193,90 +238,87 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MAP MG O2A PA 120.000 3.000 -MAP O2A PA O1A 109.500 3.000 -MAP O2A PA O3A 102.600 3.000 -MAP O2A PA "O5'" 102.600 3.000 -MAP O1A PA O3A 109.500 3.000 -MAP O1A PA "O5'" 109.500 3.000 -MAP O3A PA "O5'" 102.600 3.000 -MAP PA O3A PB 120.500 3.000 -MAP O3A PB O1B 109.500 3.000 -MAP O3A PB O2B 109.500 3.000 -MAP O3A PB N3B 109.500 3.000 -MAP O1B PB O2B 109.500 3.000 -MAP O1B PB N3B 109.500 3.000 -MAP O2B PB N3B 109.500 3.000 -MAP PB O2B HOB2 120.000 3.000 -MAP PB N3B HNB1 120.000 3.000 -MAP PB N3B PG 120.000 3.000 -MAP HNB1 N3B PG 120.000 3.000 -MAP N3B PG O3G 109.500 3.000 -MAP N3B PG O2G 109.500 3.000 -MAP N3B PG O1G 109.500 3.000 -MAP O3G PG O2G 109.500 3.000 -MAP O3G PG O1G 109.500 3.000 -MAP O2G PG O1G 109.500 3.000 -MAP PG O3G HOG3 120.000 3.000 -MAP PG O2G HOG2 120.000 3.000 -MAP PA "O5'" "C5'" 120.500 3.000 -MAP "O5'" "C5'" "H5'1" 109.470 3.000 -MAP "O5'" "C5'" "H5'2" 109.470 3.000 -MAP "O5'" "C5'" "C4'" 109.470 3.000 -MAP "H5'1" "C5'" "H5'2" 107.900 3.000 -MAP "H5'1" "C5'" "C4'" 109.470 3.000 -MAP "H5'2" "C5'" "C4'" 109.470 3.000 -MAP "C5'" "C4'" "H4'" 108.340 3.000 -MAP "C5'" "C4'" "C3'" 111.000 3.000 -MAP "C5'" "C4'" "O4'" 109.470 3.000 -MAP "H4'" "C4'" "C3'" 108.340 3.000 -MAP "H4'" "C4'" "O4'" 109.470 3.000 -MAP "C3'" "C4'" "O4'" 109.470 3.000 -MAP "C4'" "C3'" "H3'" 108.340 3.000 -MAP "C4'" "C3'" "O3'" 109.470 3.000 -MAP "C4'" "C3'" "C2'" 111.000 3.000 -MAP "H3'" "C3'" "O3'" 109.470 3.000 -MAP "H3'" "C3'" "C2'" 108.340 3.000 -MAP "O3'" "C3'" "C2'" 109.470 3.000 -MAP "C3'" "O3'" "HO3'" 109.470 3.000 -MAP "C3'" "C2'" "H2'" 108.340 3.000 -MAP "C3'" "C2'" "O2'" 109.470 3.000 -MAP "C3'" "C2'" "C1'" 111.000 3.000 -MAP "H2'" "C2'" "O2'" 109.470 3.000 -MAP "H2'" "C2'" "C1'" 108.340 3.000 -MAP "O2'" "C2'" "C1'" 109.470 3.000 -MAP "C2'" "O2'" "HO2'" 109.470 3.000 -MAP "C2'" "C1'" "H1'" 108.340 3.000 -MAP "C2'" "C1'" "O4'" 109.470 3.000 -MAP "C2'" "C1'" N9 109.470 3.000 -MAP "H1'" "C1'" "O4'" 109.470 3.000 -MAP "H1'" "C1'" N9 109.470 3.000 -MAP "O4'" "C1'" N9 109.470 3.000 -MAP "C1'" "O4'" "C4'" 111.800 3.000 -MAP "C1'" N9 C4 126.000 3.000 -MAP "C1'" N9 C8 126.000 3.000 -MAP C4 N9 C8 108.000 3.000 -MAP N9 C4 C5 108.000 3.000 -MAP N9 C4 N3 132.000 3.000 -MAP C5 C4 N3 120.000 3.000 -MAP C4 C5 N7 108.000 3.000 -MAP C4 C5 C6 120.000 3.000 -MAP N7 C5 C6 132.000 3.000 -MAP C5 N7 C8 108.000 3.000 -MAP N7 C8 H8 126.000 3.000 -MAP N7 C8 N9 108.000 3.000 -MAP H8 C8 N9 126.000 3.000 -MAP C4 N3 C2 120.000 3.000 -MAP N3 C2 H2 120.000 3.000 -MAP N3 C2 N1 120.000 3.000 -MAP H2 C2 N1 120.000 3.000 -MAP C2 N1 C6 120.000 3.000 -MAP N1 C6 N6 120.000 3.000 -MAP N1 C6 C5 120.000 3.000 -MAP N6 C6 C5 120.000 3.000 -MAP C6 N6 HN62 120.000 3.000 -MAP C6 N6 HN61 120.000 3.000 -MAP HN62 N6 HN61 120.000 3.000 +MAP MG O2A PA 109.47 5.0 +MAP O1G PG O2G 111.068 3.00 +MAP O1G PG O3G 111.068 3.00 +MAP O1G PG N3B 113.940 3.00 +MAP O2G PG O3G 111.068 3.00 +MAP O2G PG N3B 113.940 3.00 +MAP O3G PG N3B 113.940 3.00 +MAP O1B PB O2B 118.893 1.50 +MAP O1B PB N3B 113.940 3.00 +MAP O1B PB O3A 106.110 3.00 +MAP O2B PB N3B 113.940 3.00 +MAP O2B PB O3A 106.110 3.00 +MAP N3B PB O3A 105.553 3.00 +MAP PG N3B PB 128.967 3.00 +MAP PG N3B HNB1 115.104 3.00 +MAP PB N3B HNB1 115.104 3.00 +MAP O1A PA O2A 118.805 3.00 +MAP O1A PA O3A 108.347 3.00 +MAP O1A PA "O5'" 109.340 2.31 +MAP O2A PA O3A 108.347 3.00 +MAP O2A PA "O5'" 109.340 2.31 +MAP O3A PA "O5'" 100.192 3.00 +MAP PB O3A PA 132.613 3.00 +MAP PA "O5'" "C5'" 116.362 1.50 +MAP "O5'" "C5'" "C4'" 109.454 1.61 +MAP "O5'" "C5'" "H5'1" 109.882 1.50 +MAP "O5'" "C5'" "H5'2" 109.882 1.50 +MAP "C4'" "C5'" "H5'1" 109.589 1.50 +MAP "C4'" "C5'" "H5'2" 109.589 1.50 +MAP "H5'1" "C5'" "H5'2" 108.471 1.50 +MAP "C5'" "C4'" "O4'" 109.154 1.50 +MAP "C5'" "C4'" "C3'" 115.288 1.50 +MAP "C5'" "C4'" "H4'" 108.351 1.59 +MAP "O4'" "C4'" "C3'" 105.318 1.50 +MAP "O4'" "C4'" "H4'" 109.120 1.50 +MAP "C3'" "C4'" "H4'" 109.322 2.54 +MAP "C4'" "O4'" "C1'" 109.502 2.85 +MAP "C4'" "C3'" "O3'" 110.713 3.00 +MAP "C4'" "C3'" "C2'" 102.593 1.50 +MAP "C4'" "C3'" "H3'" 110.577 3.00 +MAP "O3'" "C3'" "C2'" 111.671 3.00 +MAP "O3'" "C3'" "H3'" 110.541 2.08 +MAP "C2'" "C3'" "H3'" 110.454 1.85 +MAP "C3'" "O3'" "HO3'" 109.389 3.00 +MAP "C3'" "C2'" "O2'" 112.677 3.00 +MAP "C3'" "C2'" "C1'" 101.406 1.50 +MAP "C3'" "C2'" "H2'" 110.788 1.91 +MAP "O2'" "C2'" "C1'" 110.814 3.00 +MAP "O2'" "C2'" "H2'" 110.904 1.50 +MAP "C1'" "C2'" "H2'" 110.342 1.91 +MAP "C2'" "O2'" "HO2'" 109.217 3.00 +MAP "O4'" "C1'" "C2'" 106.114 1.65 +MAP "O4'" "C1'" N9 108.577 1.50 +MAP "O4'" "C1'" "H1'" 109.833 2.53 +MAP "C2'" "C1'" N9 113.380 2.77 +MAP "C2'" "C1'" "H1'" 109.222 1.50 +MAP N9 "C1'" "H1'" 109.411 1.50 +MAP "C1'" N9 C8 127.072 3.00 +MAP "C1'" N9 C4 126.969 2.94 +MAP C8 N9 C4 105.958 1.50 +MAP N9 C8 N7 113.692 1.50 +MAP N9 C8 H8 122.949 1.50 +MAP N7 C8 H8 123.359 1.50 +MAP C8 N7 C5 103.906 1.50 +MAP N7 C5 C6 131.998 1.50 +MAP N7 C5 C4 110.646 1.50 +MAP C6 C5 C4 117.356 1.50 +MAP C5 C6 N6 123.773 1.50 +MAP C5 C6 N1 117.375 1.50 +MAP N6 C6 N1 118.852 1.50 +MAP C6 N6 HN61 119.818 3.00 +MAP C6 N6 HN62 119.818 3.00 +MAP HN61 N6 HN62 120.363 3.00 +MAP C6 N1 C2 118.603 1.50 +MAP N1 C2 N3 129.210 1.50 +MAP N1 C2 H2 115.363 1.50 +MAP N3 C2 H2 115.427 1.50 +MAP C2 N3 C4 111.101 1.50 +MAP N9 C4 C5 105.797 1.50 +MAP N9 C4 N3 127.848 1.50 +MAP C5 C4 N3 126.355 1.50 loop_ _chem_comp_tor.comp_id @@ -288,36 +330,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MAP var_1 MG O2A PA "O5'" 59.972 20.000 1 -MAP var_2 O2A PA O3A PB -74.992 20.000 1 -MAP var_3 PA O3A PB N3B 179.980 20.000 1 -MAP var_4 O3A PB O2B HOB2 59.984 20.000 1 -MAP var_5 O3A PB N3B PG 179.993 20.000 1 -MAP var_6 PB N3B PG O1G 59.999 20.000 1 -MAP var_7 N3B PG O3G HOG3 -59.985 20.000 1 -MAP var_8 N3B PG O2G HOG2 -179.987 20.000 1 -MAP var_9 O2A PA "O5'" "C5'" 65.032 20.000 1 -MAP var_10 PA "O5'" "C5'" "C4'" 179.981 20.000 1 -MAP var_11 "O5'" "C5'" "C4'" "C3'" -178.149 20.000 3 -MAP var_12 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1 -MAP var_13 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3 -MAP var_14 "C4'" "C3'" "O3'" "HO3'" 179.964 20.000 1 -MAP var_15 "C4'" "C3'" "C2'" "C1'" 0.000 20.000 3 -MAP var_16 "C3'" "C2'" "O2'" "HO2'" -61.421 20.000 1 -MAP var_17 "C3'" "C2'" "C1'" N9 150.000 20.000 3 -MAP var_18 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1 -MAP var_19 "C2'" "C1'" N9 C4 86.498 20.000 1 -MAP CONST_1 "C1'" N9 C8 N7 180.000 0.000 0 -MAP CONST_2 "C1'" N9 C4 N3 0.000 0.000 0 -MAP CONST_3 N9 C4 C5 N7 0.000 0.000 0 -MAP CONST_4 C4 C5 C6 N1 0.000 0.000 0 -MAP CONST_5 C4 C5 N7 C8 0.000 0.000 0 -MAP CONST_6 C5 N7 C8 N9 0.000 0.000 0 -MAP CONST_7 N9 C4 N3 C2 180.000 0.000 0 -MAP CONST_8 C4 N3 C2 N1 0.000 0.000 0 -MAP CONST_9 N3 C2 N1 C6 0.000 0.000 0 -MAP CONST_10 C2 N1 C6 N6 180.000 0.000 0 -MAP CONST_11 N1 C6 N6 HN61 -0.007 0.000 0 +MAP sp3_sp3_1 PB N3B PG O1G 60.000 10.0 3 +MAP sp3_sp3_2 "C4'" "C5'" "O5'" PA 180.000 10.0 3 +MAP sp3_sp3_3 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 +MAP sp3_sp3_4 "C5'" "C4'" "O4'" "C1'" -60.000 10.0 3 +MAP sp3_sp3_5 "O3'" "C3'" "C4'" "C5'" 180.000 10.0 3 +MAP sp3_sp3_6 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +MAP sp3_sp3_7 "C4'" "C3'" "O3'" "HO3'" 180.000 10.0 3 +MAP sp3_sp3_8 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +MAP sp3_sp3_9 "C3'" "C2'" "O2'" "HO2'" 180.000 10.0 3 +MAP sp3_sp3_10 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 +MAP sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 20.0 6 +MAP const_0 N7 C8 N9 "C1'" 180.000 0.0 1 +MAP const_1 C5 C4 N9 "C1'" 180.000 0.0 1 +MAP const_2 N9 C8 N7 C5 0.000 0.0 1 +MAP const_3 C6 C5 N7 C8 180.000 0.0 1 +MAP const_4 N7 C5 C6 N6 0.000 0.0 1 +MAP const_5 N9 C4 C5 N7 0.000 0.0 1 +MAP sp2_sp2_1 C5 C6 N6 HN61 180.000 5.0 2 +MAP const_6 N6 C6 N1 C2 180.000 0.0 1 +MAP const_7 N3 C2 N1 C6 0.000 0.0 1 +MAP const_8 N1 C2 N3 C4 0.000 0.0 1 +MAP const_9 N9 C4 N3 C2 180.000 0.0 1 +MAP sp3_sp3_11 PA O3A PB O1B 180.000 10.0 3 +MAP sp3_sp3_12 PG N3B PB O1B -60.000 10.0 3 +MAP sp3_sp3_13 PB O3A PA O1A 60.000 10.0 3 +MAP sp3_sp3_14 "C5'" "O5'" PA O1A 60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -327,36 +365,73 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -MAP chir_01 "C4'" "C5'" "O4'" "C3'" negativ -MAP chir_02 "C3'" "C4'" "O3'" "C2'" negativ -MAP chir_03 "C2'" "C3'" "O2'" "C1'" negativ -MAP chir_04 "C1'" "O4'" "C2'" N9 positiv +MAP chir_1 PG O2G O3G O1G both +MAP chir_2 PB O3A O2B O1B both +MAP chir_3 N3B PB PG HNB1 both +MAP chir_4 PA O3A "O5'" O2A both +MAP chir_5 "C4'" "O4'" "C3'" "C5'" negative +MAP chir_6 "C3'" "O3'" "C4'" "C2'" positive +MAP chir_7 "C2'" "O2'" "C1'" "C3'" negative +MAP chir_8 "C1'" "O4'" N9 "C2'" negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -MAP plan-1 N3B 0.020 -MAP plan-1 PG 0.020 -MAP plan-1 PB 0.020 -MAP plan-1 HNB1 0.020 -MAP plan-2 N9 0.020 -MAP plan-2 "C1'" 0.020 -MAP plan-2 C8 0.020 -MAP plan-2 C4 0.020 -MAP plan-2 N7 0.020 -MAP plan-2 H8 0.020 -MAP plan-2 C5 0.020 -MAP plan-2 C6 0.020 -MAP plan-2 N1 0.020 -MAP plan-2 C2 0.020 -MAP plan-2 N3 0.020 -MAP plan-2 N6 0.020 -MAP plan-2 H2 0.020 -MAP plan-2 HN62 0.020 -MAP plan-2 HN61 0.020 -MAP plan-3 N6 0.020 -MAP plan-3 C6 0.020 -MAP plan-3 HN61 0.020 -MAP plan-3 HN62 0.020 +MAP plan-1 "C1'" 0.020 +MAP plan-1 C4 0.020 +MAP plan-1 C5 0.020 +MAP plan-1 C6 0.020 +MAP plan-1 C8 0.020 +MAP plan-1 H8 0.020 +MAP plan-1 N3 0.020 +MAP plan-1 N7 0.020 +MAP plan-1 N9 0.020 +MAP plan-2 C2 0.020 +MAP plan-2 C4 0.020 +MAP plan-2 C5 0.020 +MAP plan-2 C6 0.020 +MAP plan-2 H2 0.020 +MAP plan-2 N1 0.020 +MAP plan-2 N3 0.020 +MAP plan-2 N6 0.020 +MAP plan-2 N7 0.020 +MAP plan-2 N9 0.020 +MAP plan-3 C6 0.020 +MAP plan-3 HN61 0.020 +MAP plan-3 HN62 0.020 +MAP plan-3 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MAP ring-1 C4' NO +MAP ring-1 O4' NO +MAP ring-1 C3' NO +MAP ring-1 C2' NO +MAP ring-1 C1' NO +MAP ring-2 N9 YES +MAP ring-2 C8 YES +MAP ring-2 N7 YES +MAP ring-2 C5 YES +MAP ring-2 C4 YES +MAP ring-3 C5 YES +MAP ring-3 C6 YES +MAP ring-3 N1 YES +MAP ring-3 C2 YES +MAP ring-3 N3 YES +MAP ring-3 C4 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MAP acedrg 311 'dictionary generator' +MAP 'acedrg_database' 12 'data source' +MAP rdkit 2019.09.1 'Chemoinformatics tool' +MAP servalcat 0.4.93 'optimization tool' +MAP metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MBO.cif b/m/MBO.cif index 8a2502174..124363f95 100644 --- a/m/MBO.cif +++ b/m/MBO.cif @@ -7,32 +7,33 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MBO MBO 'MERCURIBENZOIC ACID ' NON-POLYMER 14 10 . +MBO MBO "MERCURIBENZOIC ACID" NON-POLYMER 13 9 . data_comp_MBO loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MBO OZ2 O OC -0.500 0.000 0.000 0.000 -MBO CZ C C 0.000 -0.983 0.001 0.773 -MBO OZ1 O OC -0.500 -0.805 0.001 2.012 -MBO CE4 C CR6 0.000 -2.354 0.001 0.224 -MBO CE3 C CR16 0.000 -3.455 0.000 1.084 -MBO HE3 H H 0.000 -3.305 0.000 2.157 -MBO CE2 C CR16 0.000 -4.732 0.000 0.565 -MBO HE2 H H 0.000 -5.586 0.000 1.231 -MBO CE5 C CR16 0.000 -2.558 0.004 -1.157 -MBO HE5 H H 0.000 -1.710 0.011 -1.830 -MBO CE6 C CR16 0.000 -3.841 0.000 -1.662 -MBO HE6 H H 0.000 -3.999 -0.003 -2.734 -MBO CE1 C CR6 0.000 -4.926 0.000 -0.805 -MBO HG HG HG 0.000 -6.875 0.000 -1.585 +MBO HG HG HG HG 1.00 29.133 -0.777 1.886 +MBO CE1 CE1 C CR6 -1 30.694 -2.095 1.494 +MBO CE2 CE2 C CR16 0 30.551 -3.078 0.528 +MBO CE3 CE3 C CR16 0 31.586 -3.955 0.266 +MBO CE4 CE4 C CR6 0 32.784 -3.860 0.969 +MBO CE5 CE5 C CR16 0 32.922 -2.870 1.938 +MBO CE6 CE6 C CR16 0 31.884 -1.996 2.196 +MBO CZ CZ C C 0 33.929 -4.827 0.681 +MBO OZ1 OZ1 O O 0 33.778 -5.713 -0.200 +MBO OZ2 OZ2 O OC -1 35.002 -4.719 1.331 +MBO HE2 HE2 H H 0 29.747 -3.158 0.042 +MBO HE3 HE3 H H 0 31.481 -4.620 -0.392 +MBO HE5 HE5 H H 0 33.728 -2.796 2.420 +MBO HE6 HE6 H H 0 31.997 -1.332 2.856 loop_ _chem_comp_tree.comp_id @@ -40,45 +41,64 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -MBO OZ2 n/a CZ START -MBO CZ OZ2 CE4 . -MBO OZ1 CZ . . -MBO CE4 CZ CE5 . +MBO OZ2 n/a CZ START +MBO CZ OZ2 CE4 . +MBO OZ1 CZ . . +MBO CE4 CZ CE5 . MBO CE3 CE4 CE2 . -MBO HE3 CE3 . . +MBO HE3 CE3 . . MBO CE2 CE3 HE2 . -MBO HE2 CE2 . . +MBO HE2 CE2 . . MBO CE5 CE4 CE6 . -MBO HE5 CE5 . . +MBO HE5 CE5 . . MBO CE6 CE5 CE1 . -MBO HE6 CE6 . . -MBO CE1 CE6 HG . -MBO HG CE1 . END -MBO CE1 CE2 . ADD +MBO HE6 CE6 . . +MBO CE1 CE6 HG . +MBO HG CE1 . END +MBO CE1 CE2 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MBO CE1 C[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +MBO CE2 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +MBO CE3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>} +MBO CE4 C[6a](C[6a]C[6a]H)2(COO){1|C<2>,2|H<1>} +MBO CE5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>} +MBO CE6 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +MBO CZ C(C[6a]C[6a]2)(O)2 +MBO OZ1 O(CC[6a]O) +MBO OZ2 O(CC[6a]O) +MBO HE2 H(C[6a]C[6a]2) +MBO HE3 H(C[6a]C[6a]2) +MBO HE5 H(C[6a]C[6a]2) +MBO HE6 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MBO HG CE1 single 2.295 0.020 2.295 0.020 -MBO CE1 CE2 single 1.390 0.020 1.390 0.020 -MBO CE1 CE6 double 1.390 0.020 1.390 0.020 -MBO CE2 CE3 double 1.390 0.020 1.390 0.020 -MBO HE2 CE2 single 1.082 0.013 0.975 0.010 -MBO CE3 CE4 single 1.390 0.020 1.390 0.020 -MBO HE3 CE3 single 1.082 0.013 0.975 0.010 -MBO CE5 CE4 double 1.390 0.020 1.390 0.020 -MBO CE4 CZ single 1.500 0.020 1.500 0.020 -MBO CE6 CE5 single 1.390 0.020 1.390 0.020 -MBO HE5 CE5 single 1.082 0.013 0.975 0.010 -MBO HE6 CE6 single 1.082 0.013 0.975 0.010 -MBO OZ1 CZ deloc 1.250 0.020 1.250 0.020 -MBO CZ OZ2 deloc 1.250 0.020 1.250 0.020 +MBO HG CE1 SINGLE n 2.08 0.06 2.08 0.06 +MBO CE1 CE2 DOUBLE y 1.391 0.0200 1.391 0.0200 +MBO CE1 CE6 SINGLE y 1.391 0.0200 1.391 0.0200 +MBO CE2 CE3 SINGLE y 1.381 0.0106 1.381 0.0106 +MBO CE3 CE4 DOUBLE y 1.388 0.0111 1.388 0.0111 +MBO CE4 CE5 SINGLE y 1.388 0.0111 1.388 0.0111 +MBO CE4 CZ SINGLE n 1.508 0.0147 1.508 0.0147 +MBO CE5 CE6 DOUBLE y 1.381 0.0106 1.381 0.0106 +MBO CZ OZ1 DOUBLE n 1.255 0.0175 1.255 0.0175 +MBO CZ OZ2 SINGLE n 1.255 0.0175 1.255 0.0175 +MBO CE2 HE2 SINGLE n 1.085 0.0150 0.943 0.0200 +MBO CE3 HE3 SINGLE n 1.085 0.0150 0.942 0.0169 +MBO CE5 HE5 SINGLE n 1.085 0.0150 0.942 0.0169 +MBO CE6 HE6 SINGLE n 1.085 0.0150 0.943 0.0200 loop_ _chem_comp_angle.comp_id @@ -87,27 +107,27 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MBO OZ2 CZ OZ1 123.000 3.000 -MBO OZ2 CZ CE4 120.000 3.000 -MBO OZ1 CZ CE4 120.000 3.000 -MBO CZ CE4 CE3 120.000 3.000 -MBO CZ CE4 CE5 120.000 3.000 -MBO CE3 CE4 CE5 120.000 3.000 -MBO CE4 CE3 HE3 120.000 3.000 -MBO CE4 CE3 CE2 120.000 3.000 -MBO HE3 CE3 CE2 120.000 3.000 -MBO CE3 CE2 HE2 120.000 3.000 -MBO CE3 CE2 CE1 120.000 3.000 -MBO HE2 CE2 CE1 120.000 3.000 -MBO CE4 CE5 HE5 120.000 3.000 -MBO CE4 CE5 CE6 120.000 3.000 -MBO HE5 CE5 CE6 120.000 3.000 -MBO CE5 CE6 HE6 120.000 3.000 -MBO CE5 CE6 CE1 120.000 3.000 -MBO HE6 CE6 CE1 120.000 3.000 -MBO CE6 CE1 HG 120.000 3.000 -MBO CE6 CE1 CE2 120.000 3.000 -MBO HG CE1 CE2 120.000 3.000 +MBO HG CE1 CE2 119.8730 5.0 +MBO HG CE1 CE6 119.8730 5.0 +MBO CE2 CE1 CE6 120.254 3.00 +MBO CE1 CE2 CE3 120.254 1.50 +MBO CE1 CE2 HE2 120.571 1.50 +MBO CE3 CE2 HE2 119.175 1.50 +MBO CE2 CE3 CE4 119.857 1.50 +MBO CE2 CE3 HE3 120.449 1.50 +MBO CE4 CE3 HE3 119.694 1.50 +MBO CE3 CE4 CE5 119.522 1.50 +MBO CE3 CE4 CZ 120.239 1.50 +MBO CE5 CE4 CZ 120.239 1.50 +MBO CE4 CE5 CE6 119.857 1.50 +MBO CE4 CE5 HE5 119.694 1.50 +MBO CE6 CE5 HE5 120.449 1.50 +MBO CE1 CE6 CE5 120.254 1.50 +MBO CE1 CE6 HE6 120.571 1.50 +MBO CE5 CE6 HE6 119.175 1.50 +MBO CE4 CZ OZ1 117.818 1.93 +MBO CE4 CZ OZ2 117.818 1.93 +MBO OZ1 CZ OZ2 124.364 2.43 loop_ _chem_comp_tor.comp_id @@ -119,32 +139,58 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MBO var_1 OZ2 CZ CE4 CE5 -0.238 20.000 1 -MBO CONST_1 CZ CE4 CE3 CE2 180.000 0.000 0 -MBO CONST_2 CE4 CE3 CE2 CE1 0.000 0.000 0 -MBO CONST_3 CZ CE4 CE5 CE6 180.000 0.000 0 -MBO CONST_4 CE4 CE5 CE6 CE1 0.000 0.000 0 -MBO CONST_5 CE5 CE6 CE1 HG 180.000 0.000 0 -MBO CONST_6 CE6 CE1 CE2 CE3 0.000 0.000 0 +MBO const_0 CE6 CE1 CE2 CE3 0.000 0.0 1 +MBO const_1 CE2 CE1 CE6 CE5 0.000 0.0 1 +MBO const_2 CE1 CE2 CE3 CE4 0.000 0.0 1 +MBO const_3 CE2 CE3 CE4 CZ 180.000 0.0 1 +MBO const_4 CZ CE4 CE5 CE6 180.000 0.0 1 +MBO sp2_sp2_1 CE3 CE4 CZ OZ1 180.000 5.0 2 +MBO const_5 CE4 CE5 CE6 CE1 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +MBO plan-3 HG 0.060 +MBO plan-3 CE1 0.060 +MBO plan-3 CE2 0.060 +MBO plan-3 CE6 0.060 MBO plan-1 CE1 0.020 -MBO plan-1 HG 0.020 MBO plan-1 CE2 0.020 -MBO plan-1 CE6 0.020 MBO plan-1 CE3 0.020 MBO plan-1 CE4 0.020 MBO plan-1 CE5 0.020 +MBO plan-1 CE6 0.020 +MBO plan-1 CZ 0.020 MBO plan-1 HE2 0.020 MBO plan-1 HE3 0.020 -MBO plan-1 CZ 0.020 MBO plan-1 HE5 0.020 MBO plan-1 HE6 0.020 -MBO plan-2 CZ 0.020 MBO plan-2 CE4 0.020 +MBO plan-2 CZ 0.020 MBO plan-2 OZ1 0.020 MBO plan-2 OZ2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MBO ring-1 CE1 YES +MBO ring-1 CE2 YES +MBO ring-1 CE3 YES +MBO ring-1 CE4 YES +MBO ring-1 CE5 YES +MBO ring-1 CE6 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MBO acedrg 311 'dictionary generator' +MBO 'acedrg_database' 12 'data source' +MBO rdkit 2019.09.1 'Chemoinformatics tool' +MBO servalcat 0.4.93 'optimization tool' +MBO metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MD9.cif b/m/MD9.cif new file mode 100644 index 000000000..944a3718a --- /dev/null +++ b/m/MD9.cif @@ -0,0 +1,547 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +MD9 MD9 "Magnesium deuteroporphyrin IX" NON-POLYMER 64 38 . + +data_comp_MD9 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +MD9 MG MG MG MG 2.00 5.398 -24.070 19.079 +MD9 CMB CMB C CH3 0 0.980 -21.478 16.612 +MD9 CMC CMC C CH3 0 2.464 -28.970 19.082 +MD9 CMA CMA C CH3 0 5.307 -18.439 18.337 +MD9 CMD CMD C CH3 0 9.501 -26.630 22.058 +MD9 CAA CAA C CH2 0 7.977 -19.089 19.867 +MD9 CBA CBA C CH2 0 7.742 -18.420 21.219 +MD9 CGA CGA C C 0 7.961 -19.323 22.430 +MD9 O1A O1A O O 0 9.130 -19.475 22.843 +MD9 CAD CAD C CH2 0 10.307 -23.610 21.845 +MD9 CBD CBD C CH2 0 10.199 -23.052 23.261 +MD9 CGD CGD C C 0 11.539 -22.787 23.943 +MD9 O1D O1D O O 0 11.986 -21.621 23.925 +MD9 C2A C2A C CR5 0 6.917 -20.084 19.463 +MD9 C3A C3A C CR5 0 5.754 -19.805 18.796 +MD9 C4A C4A C CR5 0 5.072 -20.990 18.643 +MD9 NA NA N NRD5 1 5.804 -21.998 19.194 +MD9 C1A C1A C CR5 0 6.933 -21.447 19.708 +MD9 CHB CHB C C1 0 3.828 -21.201 18.014 +MD9 C1B C1B C CR5 0 3.077 -22.376 17.882 +MD9 C2B C2B C CR5 0 1.839 -22.520 17.275 +MD9 C3B C3B C CR15 0 1.478 -23.830 17.371 +MD9 C4B C4B C CR5 0 2.501 -24.476 18.037 +MD9 NB NB N NRD5 -1 3.487 -23.588 18.344 +MD9 CHC CHC C C1 0 2.517 -25.872 18.344 +MD9 C1C C1C C CR5 0 3.510 -26.584 19.023 +MD9 C2C C2C C CR5 0 3.514 -27.927 19.352 +MD9 C3C C3C C CR15 0 4.681 -28.189 20.004 +MD9 C4C C4C C CR5 0 5.380 -26.997 20.068 +MD9 NC NC N NRD5 1 4.670 -26.013 19.460 +MD9 CHD CHD C C1 0 6.666 -26.841 20.673 +MD9 C1D C1D C CR5 0 7.442 -25.679 20.824 +MD9 C2D C2D C CR5 0 8.677 -25.545 21.412 +MD9 C3D C3D C CR5 0 9.034 -24.229 21.324 +MD9 C4D C4D C CR5 0 8.006 -23.567 20.675 +MD9 ND ND N NRD5 -1 7.036 -24.462 20.362 +MD9 CHA CHA C C1 0 7.930 -22.197 20.361 +MD9 O2D O2D O OC -1 12.120 -23.751 24.485 +MD9 O2A O2A O OC -1 6.960 -19.863 22.946 +MD9 H1 H1 H H 0 0.379 -21.906 15.981 +MD9 H2 H2 H H 0 1.542 -20.843 16.140 +MD9 H3 H3 H H 0 0.460 -21.010 17.286 +MD9 H4 H4 H H 0 2.871 -29.852 19.097 +MD9 H5 H5 H H 0 2.067 -28.814 18.210 +MD9 H6 H6 H H 0 1.775 -28.921 19.764 +MD9 H7 H7 H H 0 4.670 -18.521 17.611 +MD9 H8 H8 H H 0 6.069 -17.929 18.019 +MD9 H9 H9 H H 0 4.892 -17.968 19.077 +MD9 H10 H10 H H 0 10.423 -26.565 21.759 +MD9 H11 H11 H H 0 9.158 -27.503 21.817 +MD9 H12 H12 H H 0 9.470 -26.529 23.023 +MD9 H13 H13 H H 0 8.852 -19.534 19.889 +MD9 H14 H14 H H 0 8.053 -18.390 19.181 +MD9 H15 H15 H H 0 6.817 -18.080 21.246 +MD9 H16 H16 H H 0 8.343 -17.644 21.296 +MD9 H17 H17 H H 0 11.032 -24.271 21.821 +MD9 H18 H18 H H 0 10.585 -22.885 21.244 +MD9 H19 H19 H H 0 9.687 -23.686 23.813 +MD9 H20 H20 H H 0 9.692 -22.208 23.231 +MD9 H21 H21 H H 0 3.433 -20.441 17.614 +MD9 H22 H22 H H 0 0.671 -24.211 17.040 +MD9 H23 H23 H H 0 1.758 -26.352 18.040 +MD9 H24 H24 H H 0 4.948 -29.035 20.349 +MD9 H25 H25 H H 0 7.017 -27.653 21.012 +MD9 H26 H26 H H 0 8.677 -21.692 20.646 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MD9 CMB C(C[5a]C[5a]2)(H)3 +MD9 CMC C(C[5a]C[5a]2)(H)3 +MD9 CMA C(C[5a]C[5a]2)(H)3 +MD9 CMD C(C[5a]C[5a]2)(H)3 +MD9 CAA C(C[5a]C[5a]2)(CCHH)(H)2 +MD9 CBA C(CC[5a]HH)(COO)(H)2 +MD9 CGA C(CCHH)(O)2 +MD9 O1A O(CCO) +MD9 CAD C(C[5a]C[5a]2)(CCHH)(H)2 +MD9 CBD C(CC[5a]HH)(COO)(H)2 +MD9 CGD C(CCHH)(O)2 +MD9 O1D O(CCO) +MD9 C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +MD9 C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +MD9 C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MD9 NA N[5a](C[5a]C[5a]C)2{2|C<4>} +MD9 C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MD9 CHB C(C[5a]C[5a]N[5a])2(H) +MD9 C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +MD9 C2B C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|C<3>} +MD9 C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>} +MD9 C4B C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MD9 NB N[5a](C[5a]C[5a]C)2{1|C<4>,1|H<1>} +MD9 CHC C(C[5a]C[5a]N[5a])2(H) +MD9 C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +MD9 C2C C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|C<3>} +MD9 C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>} +MD9 C4C C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MD9 NC N[5a](C[5a]C[5a]C)2{1|C<4>,1|H<1>} +MD9 CHD C(C[5a]C[5a]N[5a])2(H) +MD9 C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MD9 C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +MD9 C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +MD9 C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MD9 ND N[5a](C[5a]C[5a]C)2{2|C<4>} +MD9 CHA C(C[5a]C[5a]N[5a])2(H) +MD9 O2D O(CCO) +MD9 O2A O(CCO) +MD9 H1 H(CC[5a]HH) +MD9 H2 H(CC[5a]HH) +MD9 H3 H(CC[5a]HH) +MD9 H4 H(CC[5a]HH) +MD9 H5 H(CC[5a]HH) +MD9 H6 H(CC[5a]HH) +MD9 H7 H(CC[5a]HH) +MD9 H8 H(CC[5a]HH) +MD9 H9 H(CC[5a]HH) +MD9 H10 H(CC[5a]HH) +MD9 H11 H(CC[5a]HH) +MD9 H12 H(CC[5a]HH) +MD9 H13 H(CC[5a]CH) +MD9 H14 H(CC[5a]CH) +MD9 H15 H(CCCH) +MD9 H16 H(CCCH) +MD9 H17 H(CC[5a]CH) +MD9 H18 H(CC[5a]CH) +MD9 H19 H(CCCH) +MD9 H20 H(CCCH) +MD9 H21 H(CC[5a]2) +MD9 H22 H(C[5a]C[5a]2) +MD9 H23 H(CC[5a]2) +MD9 H24 H(C[5a]C[5a]2) +MD9 H25 H(CC[5a]2) +MD9 H26 H(CC[5a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +MD9 NA MG SINGLE n 2.09 0.04 2.09 0.04 +MD9 NB MG SINGLE n 2.09 0.04 2.09 0.04 +MD9 NC MG SINGLE n 2.09 0.04 2.09 0.04 +MD9 ND MG SINGLE n 2.09 0.04 2.09 0.04 +MD9 CMB C2B SINGLE n 1.503 0.0100 1.503 0.0100 +MD9 CMC C2C SINGLE n 1.503 0.0100 1.503 0.0100 +MD9 CMA C3A SINGLE n 1.501 0.0106 1.501 0.0106 +MD9 CMD C2D SINGLE n 1.501 0.0106 1.501 0.0106 +MD9 CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +MD9 CAA C2A SINGLE n 1.502 0.0100 1.502 0.0100 +MD9 CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +MD9 CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +MD9 CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +MD9 CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +MD9 CAD C3D SINGLE n 1.502 0.0100 1.502 0.0100 +MD9 CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +MD9 CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +MD9 CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +MD9 C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +MD9 C2A C1A SINGLE y 1.374 0.0147 1.374 0.0147 +MD9 C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +MD9 C4A NA DOUBLE y 1.350 0.0200 1.350 0.0200 +MD9 C4A CHB SINGLE n 1.393 0.0200 1.393 0.0200 +MD9 NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +MD9 C1A CHA DOUBLE n 1.393 0.0200 1.393 0.0200 +MD9 CHB C1B DOUBLE n 1.393 0.0200 1.393 0.0200 +MD9 C1B C2B SINGLE y 1.374 0.0200 1.374 0.0200 +MD9 C1B NB SINGLE y 1.350 0.0200 1.350 0.0200 +MD9 C2B C3B DOUBLE y 1.366 0.0100 1.366 0.0100 +MD9 C3B C4B SINGLE y 1.389 0.0200 1.389 0.0200 +MD9 C4B NB SINGLE y 1.353 0.0200 1.353 0.0200 +MD9 C4B CHC DOUBLE n 1.434 0.0200 1.434 0.0200 +MD9 CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +MD9 C1C C2C SINGLE y 1.374 0.0200 1.374 0.0200 +MD9 C1C NC DOUBLE y 1.350 0.0200 1.350 0.0200 +MD9 C2C C3C DOUBLE y 1.366 0.0100 1.366 0.0100 +MD9 C3C C4C SINGLE y 1.389 0.0200 1.389 0.0200 +MD9 C4C NC SINGLE y 1.353 0.0200 1.353 0.0200 +MD9 C4C CHD DOUBLE n 1.434 0.0200 1.434 0.0200 +MD9 CHD C1D SINGLE n 1.393 0.0200 1.393 0.0200 +MD9 C1D C2D DOUBLE y 1.361 0.0165 1.361 0.0165 +MD9 C1D ND SINGLE y 1.350 0.0200 1.350 0.0200 +MD9 C2D C3D SINGLE y 1.361 0.0149 1.361 0.0149 +MD9 C3D C4D DOUBLE y 1.374 0.0147 1.374 0.0147 +MD9 C4D ND SINGLE y 1.350 0.0200 1.350 0.0200 +MD9 C4D CHA SINGLE n 1.393 0.0200 1.393 0.0200 +MD9 CMB H1 SINGLE n 1.092 0.0100 0.971 0.0135 +MD9 CMB H2 SINGLE n 1.092 0.0100 0.971 0.0135 +MD9 CMB H3 SINGLE n 1.092 0.0100 0.971 0.0135 +MD9 CMC H4 SINGLE n 1.092 0.0100 0.971 0.0135 +MD9 CMC H5 SINGLE n 1.092 0.0100 0.971 0.0135 +MD9 CMC H6 SINGLE n 1.092 0.0100 0.971 0.0135 +MD9 CMA H7 SINGLE n 1.092 0.0100 0.971 0.0135 +MD9 CMA H8 SINGLE n 1.092 0.0100 0.971 0.0135 +MD9 CMA H9 SINGLE n 1.092 0.0100 0.971 0.0135 +MD9 CMD H10 SINGLE n 1.092 0.0100 0.971 0.0135 +MD9 CMD H11 SINGLE n 1.092 0.0100 0.971 0.0135 +MD9 CMD H12 SINGLE n 1.092 0.0100 0.971 0.0135 +MD9 CAA H13 SINGLE n 1.092 0.0100 0.983 0.0149 +MD9 CAA H14 SINGLE n 1.092 0.0100 0.983 0.0149 +MD9 CBA H15 SINGLE n 1.092 0.0100 0.985 0.0125 +MD9 CBA H16 SINGLE n 1.092 0.0100 0.985 0.0125 +MD9 CAD H17 SINGLE n 1.092 0.0100 0.983 0.0149 +MD9 CAD H18 SINGLE n 1.092 0.0100 0.983 0.0149 +MD9 CBD H19 SINGLE n 1.092 0.0100 0.985 0.0125 +MD9 CBD H20 SINGLE n 1.092 0.0100 0.985 0.0125 +MD9 CHB H21 SINGLE n 1.085 0.0150 0.948 0.0107 +MD9 C3B H22 SINGLE n 1.085 0.0150 0.952 0.0200 +MD9 CHC H23 SINGLE n 1.085 0.0150 0.948 0.0107 +MD9 C3C H24 SINGLE n 1.085 0.0150 0.952 0.0200 +MD9 CHD H25 SINGLE n 1.085 0.0150 0.948 0.0107 +MD9 CHA H26 SINGLE n 1.085 0.0150 0.948 0.0107 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +MD9 MG NA C4A 127.3755 5.0 +MD9 MG NA C1A 127.3755 5.0 +MD9 MG NB C1B 127.1845 5.0 +MD9 MG NB C4B 127.1845 5.0 +MD9 MG NC C1C 127.1845 5.0 +MD9 MG NC C4C 127.1845 5.0 +MD9 MG ND C1D 127.3755 5.0 +MD9 MG ND C4D 127.3755 5.0 +MD9 C2B CMB H1 109.464 1.50 +MD9 C2B CMB H2 109.464 1.50 +MD9 C2B CMB H3 109.464 1.50 +MD9 H1 CMB H2 109.322 1.87 +MD9 H1 CMB H3 109.322 1.87 +MD9 H2 CMB H3 109.322 1.87 +MD9 C2C CMC H4 109.464 1.50 +MD9 C2C CMC H5 109.464 1.50 +MD9 C2C CMC H6 109.464 1.50 +MD9 H4 CMC H5 109.322 1.87 +MD9 H4 CMC H6 109.322 1.87 +MD9 H5 CMC H6 109.322 1.87 +MD9 C3A CMA H7 109.572 1.50 +MD9 C3A CMA H8 109.572 1.50 +MD9 C3A CMA H9 109.572 1.50 +MD9 H7 CMA H8 109.322 1.87 +MD9 H7 CMA H9 109.322 1.87 +MD9 H8 CMA H9 109.322 1.87 +MD9 C2D CMD H10 109.572 1.50 +MD9 C2D CMD H11 109.572 1.50 +MD9 C2D CMD H12 109.572 1.50 +MD9 H10 CMD H11 109.322 1.87 +MD9 H10 CMD H12 109.322 1.87 +MD9 H11 CMD H12 109.322 1.87 +MD9 CBA CAA C2A 113.932 3.00 +MD9 CBA CAA H13 108.631 1.50 +MD9 CBA CAA H14 108.631 1.50 +MD9 C2A CAA H13 109.001 1.50 +MD9 C2A CAA H14 109.001 1.50 +MD9 H13 CAA H14 107.419 2.31 +MD9 CAA CBA CGA 114.716 3.00 +MD9 CAA CBA H15 108.790 1.50 +MD9 CAA CBA H16 108.790 1.50 +MD9 CGA CBA H15 108.586 1.50 +MD9 CGA CBA H16 108.586 1.50 +MD9 H15 CBA H16 107.505 1.50 +MD9 CBA CGA O1A 117.968 3.00 +MD9 CBA CGA O2A 117.968 3.00 +MD9 O1A CGA O2A 124.063 1.82 +MD9 CBD CAD C3D 113.932 3.00 +MD9 CBD CAD H17 108.631 1.50 +MD9 CBD CAD H18 108.631 1.50 +MD9 C3D CAD H17 109.001 1.50 +MD9 C3D CAD H18 109.001 1.50 +MD9 H17 CAD H18 107.419 2.31 +MD9 CAD CBD CGD 114.716 3.00 +MD9 CAD CBD H19 108.790 1.50 +MD9 CAD CBD H20 108.790 1.50 +MD9 CGD CBD H19 108.586 1.50 +MD9 CGD CBD H20 108.586 1.50 +MD9 H19 CBD H20 107.505 1.50 +MD9 CBD CGD O1D 117.968 3.00 +MD9 CBD CGD O2D 117.968 3.00 +MD9 O1D CGD O2D 124.063 1.82 +MD9 CAA C2A C3A 125.990 1.50 +MD9 CAA C2A C1A 125.377 3.00 +MD9 C3A C2A C1A 108.632 3.00 +MD9 CMA C3A C2A 124.744 3.00 +MD9 CMA C3A C4A 126.624 1.50 +MD9 C2A C3A C4A 108.632 3.00 +MD9 C3A C4A NA 108.743 1.50 +MD9 C3A C4A CHB 128.506 3.00 +MD9 NA C4A CHB 122.751 3.00 +MD9 C4A NA C1A 105.249 3.00 +MD9 C2A C1A NA 108.743 1.50 +MD9 C2A C1A CHA 128.506 3.00 +MD9 NA C1A CHA 122.751 3.00 +MD9 C4A CHB C1B 124.237 3.00 +MD9 C4A CHB H21 117.882 3.00 +MD9 C1B CHB H21 117.882 3.00 +MD9 CHB C1B C2B 128.314 3.00 +MD9 CHB C1B NB 122.560 3.00 +MD9 C2B C1B NB 109.126 1.50 +MD9 CMB C2B C1B 127.562 1.50 +MD9 CMB C2B C3B 123.836 3.00 +MD9 C1B C2B C3B 108.602 3.00 +MD9 C2B C3B C4B 107.359 3.00 +MD9 C2B C3B H22 125.493 1.50 +MD9 C4B C3B H22 127.148 1.50 +MD9 C3B C4B NB 109.282 2.03 +MD9 C3B C4B CHC 128.453 3.00 +MD9 NB C4B CHC 122.264 3.00 +MD9 C1B NB C4B 105.631 3.00 +MD9 C4B CHC C1C 124.237 3.00 +MD9 C4B CHC H23 117.882 3.00 +MD9 C1C CHC H23 117.882 3.00 +MD9 CHC C1C C2C 128.314 3.00 +MD9 CHC C1C NC 122.560 3.00 +MD9 C2C C1C NC 109.126 1.50 +MD9 CMC C2C C1C 127.562 1.50 +MD9 CMC C2C C3C 123.836 3.00 +MD9 C1C C2C C3C 108.602 3.00 +MD9 C2C C3C C4C 107.359 3.00 +MD9 C2C C3C H24 125.493 1.50 +MD9 C4C C3C H24 127.148 1.50 +MD9 C3C C4C NC 109.282 2.03 +MD9 C3C C4C CHD 128.453 3.00 +MD9 NC C4C CHD 122.264 3.00 +MD9 C1C NC C4C 105.631 3.00 +MD9 C4C CHD C1D 124.237 3.00 +MD9 C4C CHD H25 117.882 3.00 +MD9 C1D CHD H25 117.882 3.00 +MD9 CHD C1D C2D 128.506 3.00 +MD9 CHD C1D ND 122.751 3.00 +MD9 C2D C1D ND 108.743 1.50 +MD9 CMD C2D C1D 126.624 1.50 +MD9 CMD C2D C3D 124.744 3.00 +MD9 C1D C2D C3D 108.632 3.00 +MD9 CAD C3D C2D 125.990 1.50 +MD9 CAD C3D C4D 125.377 3.00 +MD9 C2D C3D C4D 108.632 3.00 +MD9 C3D C4D ND 108.743 1.50 +MD9 C3D C4D CHA 128.506 3.00 +MD9 ND C4D CHA 122.751 3.00 +MD9 C1D ND C4D 105.249 3.00 +MD9 C1A CHA C4D 124.237 3.00 +MD9 C1A CHA H26 117.882 3.00 +MD9 C4D CHA H26 117.882 3.00 +MD9 NB MG NC 87.68 4.56 +MD9 NB MG NA 87.68 4.56 +MD9 NB MG ND 156.75 5.59 +MD9 NC MG NA 156.75 5.59 +MD9 NC MG ND 87.68 4.56 +MD9 NA MG ND 87.68 4.56 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +MD9 sp2_sp3_1 C1B C2B CMB H1 150.000 20.0 6 +MD9 const_0 CAA C2A C3A CMA 0.000 0.0 1 +MD9 const_1 CHA C1A C2A CAA 0.000 0.0 1 +MD9 const_2 CMA C3A C4A CHB 0.000 0.0 1 +MD9 const_3 CHB C4A NA C1A 180.000 0.0 1 +MD9 sp2_sp2_1 C3A C4A CHB C1B 180.000 5.0 2 +MD9 const_4 CHA C1A NA C4A 180.000 0.0 1 +MD9 sp2_sp2_2 C2A C1A CHA C4D 180.000 5.0 2 +MD9 sp2_sp2_3 C2B C1B CHB C4A 180.000 5.0 2 +MD9 const_5 CHB C1B C2B CMB 0.000 0.0 1 +MD9 const_6 CHB C1B NB C4B 180.000 0.0 1 +MD9 const_7 CMB C2B C3B C4B 180.000 0.0 1 +MD9 sp2_sp3_2 C1C C2C CMC H4 150.000 20.0 6 +MD9 const_8 C2B C3B C4B CHC 180.000 0.0 1 +MD9 const_9 CHC C4B NB C1B 180.000 0.0 1 +MD9 sp2_sp2_4 C3B C4B CHC C1C 180.000 5.0 2 +MD9 sp2_sp2_5 C2C C1C CHC C4B 180.000 5.0 2 +MD9 const_10 CHC C1C C2C CMC 0.000 0.0 1 +MD9 const_11 CHC C1C NC C4C 180.000 0.0 1 +MD9 const_12 CMC C2C C3C C4C 180.000 0.0 1 +MD9 const_13 C2C C3C C4C CHD 180.000 0.0 1 +MD9 const_14 CHD C4C NC C1C 180.000 0.0 1 +MD9 sp2_sp2_6 C3C C4C CHD C1D 180.000 5.0 2 +MD9 sp2_sp2_7 C2D C1D CHD C4C 180.000 5.0 2 +MD9 sp2_sp3_3 C2A C3A CMA H7 150.000 20.0 6 +MD9 const_15 CHD C1D C2D CMD 0.000 0.0 1 +MD9 const_16 CHD C1D ND C4D 180.000 0.0 1 +MD9 const_17 CMD C2D C3D CAD 0.000 0.0 1 +MD9 const_18 CAD C3D C4D CHA 0.000 0.0 1 +MD9 const_19 CHA C4D ND C1D 180.000 0.0 1 +MD9 sp2_sp2_8 C3D C4D CHA C1A 180.000 5.0 2 +MD9 sp2_sp3_4 C1D C2D CMD H10 150.000 20.0 6 +MD9 sp2_sp3_5 C3A C2A CAA CBA -90.000 20.0 6 +MD9 sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +MD9 sp2_sp3_6 O1A CGA CBA CAA 120.000 20.0 6 +MD9 sp2_sp3_7 C2D C3D CAD CBD -90.000 20.0 6 +MD9 sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +MD9 sp2_sp3_8 O1D CGD CBD CAD 120.000 20.0 6 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +MD9 plan-11 MG 0.060 +MD9 plan-11 NA 0.060 +MD9 plan-11 C4A 0.060 +MD9 plan-11 C1A 0.060 +MD9 plan-12 MG 0.060 +MD9 plan-12 NB 0.060 +MD9 plan-12 C1B 0.060 +MD9 plan-12 C4B 0.060 +MD9 plan-13 MG 0.060 +MD9 plan-13 NC 0.060 +MD9 plan-13 C1C 0.060 +MD9 plan-13 C4C 0.060 +MD9 plan-14 MG 0.060 +MD9 plan-14 ND 0.060 +MD9 plan-14 C1D 0.060 +MD9 plan-14 C4D 0.060 +MD9 plan-1 C1A 0.020 +MD9 plan-1 C2A 0.020 +MD9 plan-1 C3A 0.020 +MD9 plan-1 C4A 0.020 +MD9 plan-1 CAA 0.020 +MD9 plan-1 CHA 0.020 +MD9 plan-1 CHB 0.020 +MD9 plan-1 CMA 0.020 +MD9 plan-1 NA 0.020 +MD9 plan-2 C1B 0.020 +MD9 plan-2 C2B 0.020 +MD9 plan-2 C3B 0.020 +MD9 plan-2 C4B 0.020 +MD9 plan-2 CHB 0.020 +MD9 plan-2 CHC 0.020 +MD9 plan-2 CMB 0.020 +MD9 plan-2 H22 0.020 +MD9 plan-2 NB 0.020 +MD9 plan-3 C1C 0.020 +MD9 plan-3 C2C 0.020 +MD9 plan-3 C3C 0.020 +MD9 plan-3 C4C 0.020 +MD9 plan-3 CHC 0.020 +MD9 plan-3 CHD 0.020 +MD9 plan-3 CMC 0.020 +MD9 plan-3 H24 0.020 +MD9 plan-3 NC 0.020 +MD9 plan-4 C1D 0.020 +MD9 plan-4 C2D 0.020 +MD9 plan-4 C3D 0.020 +MD9 plan-4 C4D 0.020 +MD9 plan-4 CAD 0.020 +MD9 plan-4 CHA 0.020 +MD9 plan-4 CHD 0.020 +MD9 plan-4 CMD 0.020 +MD9 plan-4 ND 0.020 +MD9 plan-5 CBA 0.020 +MD9 plan-5 CGA 0.020 +MD9 plan-5 O1A 0.020 +MD9 plan-5 O2A 0.020 +MD9 plan-6 CBD 0.020 +MD9 plan-6 CGD 0.020 +MD9 plan-6 O1D 0.020 +MD9 plan-6 O2D 0.020 +MD9 plan-7 C1B 0.020 +MD9 plan-7 C4A 0.020 +MD9 plan-7 CHB 0.020 +MD9 plan-7 H21 0.020 +MD9 plan-8 C1C 0.020 +MD9 plan-8 C4B 0.020 +MD9 plan-8 CHC 0.020 +MD9 plan-8 H23 0.020 +MD9 plan-9 C1D 0.020 +MD9 plan-9 C4C 0.020 +MD9 plan-9 CHD 0.020 +MD9 plan-9 H25 0.020 +MD9 plan-10 C1A 0.020 +MD9 plan-10 C4D 0.020 +MD9 plan-10 CHA 0.020 +MD9 plan-10 H26 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MD9 ring-1 C2A YES +MD9 ring-1 C3A YES +MD9 ring-1 C4A YES +MD9 ring-1 NA YES +MD9 ring-1 C1A YES +MD9 ring-2 C1B YES +MD9 ring-2 C2B YES +MD9 ring-2 C3B YES +MD9 ring-2 C4B YES +MD9 ring-2 NB YES +MD9 ring-3 C1C YES +MD9 ring-3 C2C YES +MD9 ring-3 C3C YES +MD9 ring-3 C4C YES +MD9 ring-3 NC YES +MD9 ring-4 C1D YES +MD9 ring-4 C2D YES +MD9 ring-4 C3D YES +MD9 ring-4 C4D YES +MD9 ring-4 ND YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MD9 acedrg 311 'dictionary generator' +MD9 'acedrg_database' 12 'data source' +MD9 rdkit 2019.09.1 'Chemoinformatics tool' +MD9 servalcat 0.4.93 'optimization tool' +MD9 metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/ME3.cif b/m/ME3.cif index 3252a425a..a38f6a5e3 100644 --- a/m/ME3.cif +++ b/m/ME3.cif @@ -7,72 +7,72 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ME3 ME3 'RUTHENIUM-PYRIDOCARBAZOLE-3 ' NON-POLYMER 54 36 . +ME3 ME3 RUTHENIUM-PYRIDOCARBAZOLE-3 NON-POLYMER 52 35 . data_comp_ME3 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ME3 O1 O O 0.000 -23.241 -34.994 4.527 -ME3 C19 C CR5 0.000 -23.446 -35.816 3.649 -ME3 N2 N NR15 0.000 -23.879 -37.127 3.808 -ME3 HB H H 0.000 -24.075 -37.568 4.729 -ME3 C20 C CR5 0.000 -24.019 -37.781 2.584 -ME3 O2 O O 0.000 -24.395 -38.914 2.456 -ME3 C18 C CR56 0.000 -23.308 -35.648 2.168 -ME3 C21 C CR56 0.000 -23.653 -36.841 1.535 -ME3 C22 C CR66 0.000 -23.649 -37.033 0.092 -ME3 C3 C CR66 0.000 -23.264 -35.920 -0.680 -ME3 N3 N NR6 0.000 -23.193 -35.915 -2.063 -ME3 C2 C CR16 0.000 -23.533 -37.048 -2.734 -ME3 H2 H H 0.000 -23.494 -37.062 -3.816 -ME3 C1 C CR16 0.000 -23.935 -38.204 -2.035 -ME3 HA H H 0.000 -24.194 -39.099 -2.587 -ME3 C23 C CR16 0.000 -24.004 -38.211 -0.649 -ME3 H23 H H 0.000 -24.325 -39.104 -0.127 -ME3 C17 C CR56 0.000 -22.901 -34.544 1.407 -ME3 C10 C CR56 0.000 -22.898 -34.729 -0.003 -ME3 C16 C CR56 0.000 -22.479 -33.208 1.567 -ME3 C15 C CR16 0.000 -22.262 -32.412 2.676 -ME3 H15 H H 0.000 -22.428 -32.796 3.675 -ME3 C14 C CR6 0.000 -21.831 -31.123 2.481 -ME3 O6 O OH1 0.000 -21.617 -30.336 3.578 -ME3 H6 H H 0.000 -21.566 -30.891 4.369 -ME3 C13 C CR16 0.000 -21.608 -30.599 1.195 -ME3 H13 H H 0.000 -21.257 -29.581 1.084 -ME3 C12 C CR16 0.000 -21.835 -31.378 0.061 -ME3 H12 H H 0.000 -21.691 -30.976 -0.934 -ME3 C11 C CR56 0.000 -22.252 -32.687 0.255 -ME3 N1 N NR5 0.000 -22.537 -33.649 -0.668 -ME3 RU1 RU RU 0.000 -22.598 -34.007 -2.749 -ME3 C7 C CH1 0.000 -22.387 -32.677 -4.465 -ME3 H7 H H 0.000 -21.436 -32.394 -4.937 -ME3 C8 C CH1 0.000 -23.028 -31.965 -3.435 -ME3 H8C1 H H 0.000 -22.677 -31.033 -2.970 -ME3 C9 C CH1 0.000 -24.281 -32.592 -3.220 -ME3 H9C1 H H 0.000 -25.042 -32.254 -2.503 -ME3 C5 C CH1 0.000 -24.405 -33.720 -4.070 -ME3 H5C1 H H 0.000 -25.272 -34.388 -4.169 -ME3 C4 C C1 0.000 -20.789 -34.373 -2.766 -ME3 H4C1 H H 0.000 -20.807 -34.881 -1.816 -ME3 O3 O O 0.000 -19.694 -34.522 -2.911 -ME3 C6 C CT 0.000 -23.193 -33.734 -4.856 -ME3 C24 C C 0.000 -22.673 -34.587 -5.938 -ME3 O5 O O -0.500 -21.620 -34.240 -6.518 -ME3 O4 O O2 -0.500 -23.258 -35.654 -6.227 -ME3 C25 C CH2 0.000 -22.424 -36.694 -6.841 -ME3 H251 H H 0.000 -21.560 -36.846 -6.191 -ME3 H252 H H 0.000 -22.088 -36.313 -7.808 -ME3 C26 C CH3 0.000 -23.157 -38.029 -7.041 -ME3 H263 H H 0.000 -22.568 -38.822 -6.655 -ME3 H262 H H 0.000 -24.088 -38.006 -6.533 -ME3 H261 H H 0.000 -23.328 -38.192 -8.075 +ME3 RU1 RU1 RU RU 4.00 -22.264 -33.823 -2.808 +ME3 O5 O5 O O 0 -21.494 -34.951 -6.461 +ME3 C24 C24 C C 0 -22.522 -34.900 -5.825 +ME3 O4 O4 O O 0 -23.491 -35.827 -5.883 +ME3 C25 C25 C CH2 0 -23.313 -36.977 -6.764 +ME3 C26 C26 C CH3 0 -24.514 -37.849 -6.640 +ME3 C6 C6 C CR5 -1 -22.853 -33.815 -4.903 +ME3 C7 C7 C CR15 0 -22.025 -32.711 -4.646 +ME3 C8 C8 C CR15 0 -22.672 -31.879 -3.708 +ME3 C9 C9 C CR15 0 -23.911 -32.476 -3.394 +ME3 C5 C5 C CR15 0 -24.015 -33.666 -4.132 +ME3 C4 C4 C C -2 -20.342 -34.143 -2.588 +ME3 O3 O3 O O 0 -19.147 -34.343 -2.452 +ME3 N1 N1 N NRD5 -1 -22.513 -33.516 -0.654 +ME3 C10 C10 C CR56 0 -22.821 -34.688 -0.020 +ME3 C3 C3 C CR66 0 -22.959 -35.933 -0.679 +ME3 N3 N3 N NRD6 1 -22.772 -35.960 -2.025 +ME3 C22 C22 C CR66 0 -23.277 -37.082 0.059 +ME3 C23 C23 C CR16 0 -23.404 -38.300 -0.640 +ME3 C1 C1 C CR16 0 -23.216 -38.328 -1.998 +ME3 C2 C2 C CR16 0 -22.901 -37.124 -2.646 +ME3 C21 C21 C CR56 0 -23.450 -36.931 1.474 +ME3 C20 C20 C CR5 0 -23.784 -37.912 2.541 +ME3 O2 O2 O O 0 -23.993 -39.109 2.445 +ME3 N2 N2 N NR15 0 -23.823 -37.209 3.734 +ME3 C19 C19 C CR5 0 -23.547 -35.867 3.548 +ME3 O1 O1 O O 0 -23.522 -35.046 4.449 +ME3 C18 C18 C CR56 0 -23.303 -35.669 2.093 +ME3 C17 C17 C CR56 0 -22.985 -34.532 1.337 +ME3 C16 C16 C CR56 0 -22.760 -33.126 1.595 +ME3 C11 C11 C CR56 0 -22.471 -32.529 0.342 +ME3 C12 C12 C CR16 0 -22.203 -31.171 0.236 +ME3 C13 C13 C CR16 0 -22.224 -30.411 1.381 +ME3 C14 C14 C CR6 0 -22.508 -30.985 2.627 +ME3 O6 O6 O OH1 0 -22.503 -30.135 3.704 +ME3 C15 C15 C CR16 0 -22.776 -32.336 2.743 +ME3 H251 H251 H H 0 -22.508 -37.475 -6.507 +ME3 H252 H252 H H 0 -23.210 -36.676 -7.692 +ME3 H261 H261 H H 0 -24.415 -38.622 -7.220 +ME3 H262 H262 H H 0 -25.305 -37.350 -6.899 +ME3 H263 H263 H H 0 -24.606 -38.146 -5.720 +ME3 H7 H7 H H 0 -21.179 -32.561 -5.033 +ME3 H8C1 H8C1 H H 0 -22.340 -31.071 -3.359 +ME3 H9C1 H9C1 H H 0 -24.552 -32.138 -2.794 +ME3 H5C1 H5C1 H H 0 -24.742 -34.267 -4.114 +ME3 H23 H23 H H 0 -23.617 -39.088 -0.172 +ME3 HA HA H H 0 -23.297 -39.130 -2.483 +ME3 H2 H2 H H 0 -22.771 -37.142 -3.579 +ME3 HB HB H H 0 -24.003 -37.579 4.513 +ME3 H12 H12 H H 0 -22.012 -30.781 -0.598 +ME3 H13 H13 H H 0 -22.045 -29.485 1.329 +ME3 H6 H6 H H 0 -22.686 -30.563 4.426 +ME3 H15 H15 H H 0 -22.965 -32.718 3.576 loop_ _chem_comp_tree.comp_id @@ -80,145 +80,202 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -ME3 O1 n/a C19 START -ME3 C19 O1 C18 . -ME3 N2 C19 C20 . -ME3 HB N2 . . -ME3 C20 N2 O2 . -ME3 O2 C20 . . -ME3 C18 C19 C17 . -ME3 C21 C18 C22 . -ME3 C22 C21 C3 . -ME3 C3 C22 N3 . -ME3 N3 C3 C2 . -ME3 C2 N3 C1 . -ME3 H2 C2 . . -ME3 C1 C2 C23 . -ME3 HA C1 . . -ME3 C23 C1 H23 . -ME3 H23 C23 . . -ME3 C17 C18 C16 . -ME3 C10 C17 . . -ME3 C16 C17 C15 . -ME3 C15 C16 C14 . -ME3 H15 C15 . . -ME3 C14 C15 C13 . -ME3 O6 C14 H6 . -ME3 H6 O6 . . -ME3 C13 C14 C12 . -ME3 H13 C13 . . -ME3 C12 C13 C11 . -ME3 H12 C12 . . -ME3 C11 C12 N1 . -ME3 N1 C11 RU1 . -ME3 RU1 N1 C6 . -ME3 C7 RU1 H7 . -ME3 H7 C7 . . -ME3 C8 RU1 H8C1 . -ME3 H8C1 C8 . . -ME3 C9 RU1 H9C1 . -ME3 H9C1 C9 . . -ME3 C5 RU1 H5C1 . -ME3 H5C1 C5 . . -ME3 C4 RU1 O3 . -ME3 H4C1 C4 . . -ME3 O3 C4 . . -ME3 C6 RU1 C24 . -ME3 C24 C6 O4 . -ME3 O5 C24 . . -ME3 O4 C24 C25 . -ME3 C25 O4 C26 . -ME3 H251 C25 . . -ME3 H252 C25 . . -ME3 C26 C25 H261 . -ME3 H263 C26 . . -ME3 H262 C26 . . -ME3 H261 C26 . END -ME3 C6 C7 . ADD -ME3 C6 C5 . ADD -ME3 C7 C8 . ADD -ME3 C8 C9 . ADD -ME3 C9 C5 . ADD -ME3 RU1 N3 . ADD -ME3 N1 C10 . ADD -ME3 C10 C3 . ADD -ME3 C22 C23 . ADD -ME3 C21 C20 . ADD -ME3 C16 C11 . ADD +ME3 O1 n/a C19 START +ME3 C19 O1 C18 . +ME3 N2 C19 C20 . +ME3 HB N2 . . +ME3 C20 N2 O2 . +ME3 O2 C20 . . +ME3 C18 C19 C17 . +ME3 C21 C18 C22 . +ME3 C22 C21 C3 . +ME3 C3 C22 N3 . +ME3 N3 C3 C2 . +ME3 C2 N3 C1 . +ME3 H2 C2 . . +ME3 C1 C2 C23 . +ME3 HA C1 . . +ME3 C23 C1 H23 . +ME3 H23 C23 . . +ME3 C17 C18 C16 . +ME3 C10 C17 . . +ME3 C16 C17 C15 . +ME3 C15 C16 C14 . +ME3 H15 C15 . . +ME3 C14 C15 C13 . +ME3 O6 C14 H6 . +ME3 H6 O6 . . +ME3 C13 C14 C12 . +ME3 H13 C13 . . +ME3 C12 C13 C11 . +ME3 H12 C12 . . +ME3 C11 C12 N1 . +ME3 N1 C11 RU1 . +ME3 RU1 N1 C6 . +ME3 C7 RU1 H7 . +ME3 H7 C7 . . +ME3 C8 RU1 H8C1 . +ME3 H8C1 C8 . . +ME3 C9 RU1 H9C1 . +ME3 H9C1 C9 . . +ME3 C5 RU1 H5C1 . +ME3 H5C1 C5 . . +ME3 C4 RU1 O3 . +ME3 H4C1 C4 . . +ME3 O3 C4 . . +ME3 C6 RU1 C24 . +ME3 C24 C6 O4 . +ME3 O5 C24 . . +ME3 O4 C24 C25 . +ME3 C25 O4 C26 . +ME3 H251 C25 . . +ME3 H252 C25 . . +ME3 C26 C25 H261 . +ME3 H263 C26 . . +ME3 H262 C26 . . +ME3 H261 C26 . END +ME3 C6 C7 . ADD +ME3 C6 C5 . ADD +ME3 C7 C8 . ADD +ME3 C8 C9 . ADD +ME3 C9 C5 . ADD +ME3 RU1 N3 . ADD +ME3 N1 C10 . ADD +ME3 C10 C3 . ADD +ME3 C22 C23 . ADD +ME3 C21 C20 . ADD +ME3 C16 C11 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ME3 O5 O(CC[5a]O) +ME3 C24 C(C[5a]C[5a]2)(OC)(O) +ME3 O4 O(CC[5a]O)(CCHH) +ME3 C25 C(CH3)(OC)(H)2 +ME3 C26 C(CHHO)(H)3 +ME3 C6 C[5a](C[5a]C[5a]H)2(COO){2|H<1>} +ME3 C7 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +ME3 C8 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +ME3 C9 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +ME3 C5 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +ME3 C4 C(O) +ME3 O3 O(C) +ME3 N1 N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<2>,4|C<3>} +ME3 C10 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[6a,6a]C[6a,6a]N[6a])(N[5a]C[5a,6a]){6|C<3>} +ME3 C3 C[6a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[5,6a]C[6a])(N[6a]C[6a]){2|H<1>,5|C<3>} +ME3 N3 N[6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +ME3 C22 C[6a,6a](C[6a,6a]C[5a,6a]N[6a])(C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H){1|H<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>} +ME3 C23 C[6a](C[6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +ME3 C1 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +ME3 C2 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +ME3 C21 C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5a,6a]C[5])(C[5]N[5]O){1|N<2>,1|O<1>,2|H<1>,3|C<3>} +ME3 C20 C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +ME3 O2 O(C[5]C[5,6a]N[5]) +ME3 N2 N[5](C[5]C[5,6a]O)2(H){2|C<3>} +ME3 C19 C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +ME3 O1 O(C[5]C[5,6a]N[5]) +ME3 C18 C[5,6a](C[5,6a]C[6a,6a]C[5])(C[5a,6a]C[5a,6a]2)(C[5]N[5]O){1|H<1>,1|N<2>,1|O<1>,4|C<3>} +ME3 C17 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]N[5a])(C[5,6a]C[5,6a]C[5]){1|H<1>,1|N<2>,1|N<3>,1|O<1>,4|C<3>} +ME3 C16 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|H<1>,1|O<2>,4|C<3>} +ME3 C11 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +ME3 C12 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|O<2>,3|C<3>} +ME3 C13 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} +ME3 C14 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(OH){1|H<1>,2|C<3>} +ME3 O6 O(C[6a]C[6a]2)(H) +ME3 C15 C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]O)(H){1|H<1>,1|N<2>,3|C<3>} +ME3 H251 H(CCHO) +ME3 H252 H(CCHO) +ME3 H261 H(CCHH) +ME3 H262 H(CCHH) +ME3 H263 H(CCHH) +ME3 H7 H(C[5a]C[5a]2) +ME3 H8C1 H(C[5a]C[5a]2) +ME3 H9C1 H(C[5a]C[5a]2) +ME3 H5C1 H(C[5a]C[5a]2) +ME3 H23 H(C[6a]C[6a,6a]C[6a]) +ME3 HA H(C[6a]C[6a]2) +ME3 H2 H(C[6a]C[6a]N[6a]) +ME3 HB H(N[5]C[5]2) +ME3 H12 H(C[6a]C[5a,6a]C[6a]) +ME3 H13 H(C[6a]C[6a]2) +ME3 H6 H(OC[6a]) +ME3 H15 H(C[6a]C[5a,6a]C[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ME3 O5 C24 deloc 1.220 0.020 1.220 0.020 -ME3 O4 C24 deloc 1.454 0.020 1.454 0.020 -ME3 C24 C6 single 1.507 0.020 1.507 0.020 -ME3 C25 O4 single 1.426 0.020 1.426 0.020 -ME3 C26 C25 single 1.513 0.020 1.513 0.020 -ME3 H251 C25 single 1.089 0.010 0.989 0.005 -ME3 H252 C25 single 1.089 0.010 0.989 0.005 -ME3 H261 C26 single 1.089 0.010 0.989 0.005 -ME3 H262 C26 single 1.089 0.010 0.989 0.005 -ME3 H263 C26 single 1.089 0.010 0.989 0.005 -ME3 C6 C7 single 1.524 0.020 1.524 0.020 -ME3 C6 C5 single 1.524 0.020 1.524 0.020 -ME3 C6 RU1 single 2.206 0.020 2.206 0.020 -ME3 C7 C8 single 1.524 0.020 1.524 0.020 -ME3 C7 RU1 single 2.181 0.020 2.181 0.020 -ME3 H7 C7 single 1.089 0.010 0.989 0.005 -ME3 C8 C9 single 1.524 0.020 1.524 0.020 -ME3 C8 RU1 single 2.197 0.020 2.197 0.020 -ME3 H8C1 C8 single 1.089 0.010 0.989 0.005 -ME3 C9 C5 single 1.524 0.020 1.524 0.020 -ME3 C9 RU1 single 2.249 0.020 2.249 0.020 -ME3 H9C1 C9 single 1.089 0.010 0.989 0.005 -ME3 C5 RU1 single 2.257 0.020 2.257 0.020 -ME3 H5C1 C5 single 1.089 0.010 0.989 0.005 -ME3 C4 RU1 single 1.846 0.020 1.846 0.020 -ME3 RU1 N1 single 2.112 0.020 2.112 0.020 -ME3 RU1 N3 single 2.113 0.020 2.113 0.020 -ME3 O3 C4 triple 1.220 0.020 1.220 0.020 -ME3 H4C1 C4 single 1.082 0.013 0.975 0.010 -ME3 N1 C10 single 1.337 0.020 1.337 0.020 -ME3 N1 C11 single 1.337 0.020 1.337 0.020 -ME3 C10 C3 single 1.390 0.020 1.390 0.020 -ME3 C10 C17 double 1.490 0.020 1.490 0.020 -ME3 N3 C3 single 1.410 0.020 1.410 0.020 -ME3 C3 C22 double 1.490 0.020 1.490 0.020 -ME3 C2 N3 double 1.337 0.020 1.337 0.020 -ME3 C22 C23 single 1.390 0.020 1.390 0.020 -ME3 C22 C21 single 1.390 0.020 1.390 0.020 -ME3 C23 C1 double 1.390 0.020 1.390 0.020 -ME3 H23 C23 single 1.082 0.013 0.975 0.010 -ME3 C1 C2 single 1.390 0.020 1.390 0.020 -ME3 HA C1 single 1.082 0.013 0.975 0.010 -ME3 H2 C2 single 1.082 0.013 0.975 0.010 -ME3 C21 C20 single 1.490 0.020 1.490 0.020 -ME3 C21 C18 double 1.490 0.020 1.490 0.020 -ME3 O2 C20 double 1.285 0.020 1.285 0.020 -ME3 C20 N2 single 1.340 0.020 1.340 0.020 -ME3 N2 C19 single 1.340 0.020 1.340 0.020 -ME3 HB N2 single 1.016 0.010 0.899 0.007 -ME3 C19 O1 double 1.285 0.020 1.285 0.020 -ME3 C18 C19 single 1.490 0.020 1.490 0.020 -ME3 C17 C18 single 1.490 0.020 1.490 0.020 -ME3 C16 C17 single 1.490 0.020 1.490 0.020 -ME3 C16 C11 single 1.490 0.020 1.490 0.020 -ME3 C15 C16 double 1.390 0.020 1.390 0.020 -ME3 C11 C12 double 1.390 0.020 1.390 0.020 -ME3 C12 C13 single 1.390 0.020 1.390 0.020 -ME3 H12 C12 single 1.082 0.013 0.975 0.010 -ME3 C13 C14 double 1.390 0.020 1.390 0.020 -ME3 H13 C13 single 1.082 0.013 0.975 0.010 -ME3 O6 C14 single 1.362 0.020 1.362 0.020 -ME3 C14 C15 single 1.390 0.020 1.390 0.020 -ME3 H6 O6 single 0.970 0.012 0.839 0.014 -ME3 H15 C15 single 1.082 0.013 0.975 0.010 +ME3 C6 RU1 SINGLE n 2.19 0.03 2.19 0.03 +ME3 C7 RU1 SINGLE n 2.17 0.02 2.17 0.02 +ME3 C8 RU1 SINGLE n 2.19 0.03 2.19 0.03 +ME3 C9 RU1 SINGLE n 2.22 0.05 2.22 0.05 +ME3 C5 RU1 SINGLE n 2.22 0.05 2.22 0.05 +ME3 RU1 C4 SINGLE n 1.96 0.11 1.96 0.11 +ME3 RU1 N1 SINGLE n 2.08 0.1 2.08 0.1 +ME3 RU1 N3 SINGLE n 2.08 0.1 2.08 0.1 +ME3 O5 C24 DOUBLE n 1.206 0.0125 1.206 0.0125 +ME3 C24 O4 SINGLE n 1.334 0.0125 1.334 0.0125 +ME3 C24 C6 SINGLE n 1.459 0.0100 1.459 0.0100 +ME3 O4 C25 SINGLE n 1.455 0.0118 1.455 0.0118 +ME3 C25 C26 SINGLE n 1.490 0.0200 1.490 0.0200 +ME3 C6 C7 SINGLE y 1.391 0.0160 1.391 0.0160 +ME3 C6 C5 SINGLE y 1.391 0.0160 1.391 0.0160 +ME3 C7 C8 DOUBLE y 1.404 0.0200 1.404 0.0200 +ME3 C8 C9 SINGLE y 1.411 0.0182 1.411 0.0182 +ME3 C9 C5 DOUBLE y 1.404 0.0200 1.404 0.0200 +ME3 C4 O3 DOUBLE n 1.220 0.0200 1.220 0.0200 +ME3 N1 C10 SINGLE y 1.371 0.0100 1.371 0.0100 +ME3 N1 C11 SINGLE y 1.409 0.0187 1.409 0.0187 +ME3 C10 C3 DOUBLE y 1.426 0.0134 1.426 0.0134 +ME3 C10 C17 SINGLE y 1.376 0.0100 1.376 0.0100 +ME3 C3 N3 SINGLE y 1.360 0.0100 1.360 0.0100 +ME3 C3 C22 SINGLE y 1.406 0.0111 1.406 0.0111 +ME3 N3 C2 DOUBLE y 1.325 0.0100 1.325 0.0100 +ME3 C22 C23 SINGLE y 1.410 0.0109 1.410 0.0109 +ME3 C22 C21 DOUBLE y 1.426 0.0181 1.426 0.0181 +ME3 C23 C1 DOUBLE y 1.371 0.0100 1.371 0.0100 +ME3 C1 C2 SINGLE y 1.402 0.0103 1.402 0.0103 +ME3 C21 C20 SINGLE n 1.486 0.0129 1.486 0.0129 +ME3 C21 C18 SINGLE y 1.401 0.0200 1.401 0.0200 +ME3 C20 O2 DOUBLE n 1.219 0.0100 1.219 0.0100 +ME3 C20 N2 SINGLE n 1.386 0.0106 1.386 0.0106 +ME3 N2 C19 SINGLE n 1.382 0.0147 1.382 0.0147 +ME3 C19 O1 DOUBLE n 1.220 0.0100 1.220 0.0100 +ME3 C19 C18 SINGLE n 1.483 0.0172 1.483 0.0172 +ME3 C18 C17 DOUBLE y 1.398 0.0100 1.398 0.0100 +ME3 C17 C16 SINGLE y 1.443 0.0100 1.443 0.0100 +ME3 C16 C11 DOUBLE y 1.416 0.0120 1.416 0.0120 +ME3 C16 C15 SINGLE y 1.389 0.0200 1.389 0.0200 +ME3 C11 C12 SINGLE y 1.388 0.0100 1.388 0.0100 +ME3 C12 C13 DOUBLE y 1.375 0.0100 1.375 0.0100 +ME3 C13 C14 SINGLE y 1.401 0.0100 1.401 0.0100 +ME3 C14 O6 SINGLE n 1.369 0.0100 1.369 0.0100 +ME3 C14 C15 DOUBLE y 1.376 0.0157 1.376 0.0157 +ME3 C25 H251 SINGLE n 1.092 0.0100 0.981 0.0200 +ME3 C25 H252 SINGLE n 1.092 0.0100 0.981 0.0200 +ME3 C26 H261 SINGLE n 1.092 0.0100 0.971 0.0156 +ME3 C26 H262 SINGLE n 1.092 0.0100 0.971 0.0156 +ME3 C26 H263 SINGLE n 1.092 0.0100 0.971 0.0156 +ME3 C7 H7 SINGLE n 1.085 0.0150 0.943 0.0157 +ME3 C8 H8C1 SINGLE n 1.085 0.0150 0.941 0.0156 +ME3 C9 H9C1 SINGLE n 1.085 0.0150 0.941 0.0156 +ME3 C5 H5C1 SINGLE n 1.085 0.0150 0.943 0.0157 +ME3 C23 H23 SINGLE n 1.085 0.0150 0.941 0.0100 +ME3 C1 HA SINGLE n 1.085 0.0150 0.941 0.0183 +ME3 C2 H2 SINGLE n 1.085 0.0150 0.942 0.0200 +ME3 N2 HB SINGLE n 1.013 0.0120 0.881 0.0200 +ME3 C12 H12 SINGLE n 1.085 0.0150 0.941 0.0169 +ME3 C13 H13 SINGLE n 1.085 0.0150 0.945 0.0140 +ME3 O6 H6 SINGLE n 0.966 0.0059 0.858 0.0200 +ME3 C15 H15 SINGLE n 1.085 0.0150 0.939 0.0173 loop_ _chem_comp_angle.comp_id @@ -227,144 +284,127 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ME3 O1 C19 N2 108.000 3.000 -ME3 O1 C19 C18 108.000 3.000 -ME3 N2 C19 C18 108.000 3.000 -ME3 C19 N2 HB 126.000 3.000 -ME3 C19 N2 C20 108.000 3.000 -ME3 HB N2 C20 126.000 3.000 -ME3 N2 C20 O2 108.000 3.000 -ME3 N2 C20 C21 108.000 3.000 -ME3 O2 C20 C21 108.000 3.000 -ME3 C19 C18 C21 108.000 3.000 -ME3 C19 C18 C17 108.000 3.000 -ME3 C21 C18 C17 120.000 3.000 -ME3 C18 C21 C22 120.000 3.000 -ME3 C18 C21 C20 108.000 3.000 -ME3 C22 C21 C20 120.000 3.000 -ME3 C21 C22 C3 120.000 3.000 -ME3 C21 C22 C23 120.000 3.000 -ME3 C3 C22 C23 120.000 3.000 -ME3 C22 C3 N3 120.000 3.000 -ME3 C22 C3 C10 120.000 3.000 -ME3 N3 C3 C10 120.000 3.000 -ME3 C3 N3 C2 120.000 3.000 -ME3 C3 N3 RU1 120.000 3.000 -ME3 C2 N3 RU1 120.000 3.000 -ME3 N3 C2 H2 120.000 3.000 -ME3 N3 C2 C1 120.000 3.000 -ME3 H2 C2 C1 120.000 3.000 -ME3 C2 C1 HA 120.000 3.000 -ME3 C2 C1 C23 120.000 3.000 -ME3 HA C1 C23 120.000 3.000 -ME3 C1 C23 H23 120.000 3.000 -ME3 C1 C23 C22 120.000 3.000 -ME3 H23 C23 C22 120.000 3.000 -ME3 C18 C17 C10 120.000 3.000 -ME3 C18 C17 C16 120.000 3.000 -ME3 C10 C17 C16 120.000 3.000 -ME3 C17 C10 N1 108.000 3.000 -ME3 C17 C10 C3 120.000 3.000 -ME3 N1 C10 C3 120.000 3.000 -ME3 C17 C16 C15 120.000 3.000 -ME3 C17 C16 C11 120.000 3.000 -ME3 C15 C16 C11 120.000 3.000 -ME3 C16 C15 H15 120.000 3.000 -ME3 C16 C15 C14 120.000 3.000 -ME3 H15 C15 C14 120.000 3.000 -ME3 C15 C14 O6 120.000 3.000 -ME3 C15 C14 C13 120.000 3.000 -ME3 O6 C14 C13 120.000 3.000 -ME3 C14 O6 H6 109.470 3.000 -ME3 C14 C13 H13 120.000 3.000 -ME3 C14 C13 C12 120.000 3.000 -ME3 H13 C13 C12 120.000 3.000 -ME3 C13 C12 H12 120.000 3.000 -ME3 C13 C12 C11 120.000 3.000 -ME3 H12 C12 C11 120.000 3.000 -ME3 C12 C11 N1 132.000 3.000 -ME3 C12 C11 C16 120.000 3.000 -ME3 N1 C11 C16 108.000 3.000 -ME3 C11 N1 RU1 108.000 3.000 -ME3 C11 N1 C10 108.000 3.000 -ME3 RU1 N1 C10 108.000 3.000 -ME3 N1 RU1 C7 131.978 3.000 -ME3 N1 RU1 C8 98.961 3.000 -ME3 N1 RU1 C9 96.968 3.000 -ME3 N1 RU1 C5 125.326 3.000 -ME3 N1 RU1 C4 90.824 3.000 -ME3 N1 RU1 C6 158.059 3.000 -ME3 N1 RU1 N3 80.871 3.000 -ME3 C7 RU1 C8 40.741 3.000 -ME3 C7 RU1 C9 61.572 3.000 -ME3 C8 RU1 C9 40.077 3.000 -ME3 C7 RU1 C5 62.575 3.000 -ME3 C8 RU1 C5 62.756 3.000 -ME3 C9 RU1 C5 39.542 3.000 -ME3 C7 RU1 C4 91.080 3.000 -ME3 C8 RU1 C4 111.920 3.000 -ME3 C9 RU1 C4 148.914 3.000 -ME3 C5 RU1 C4 143.574 3.000 -ME3 C7 RU1 C6 40.644 3.000 -ME3 C8 RU1 C6 62.222 3.000 -ME3 C9 RU1 C6 61.333 3.000 -ME3 C5 RU1 C6 39.913 3.000 -ME3 C4 RU1 C6 106.263 3.000 -ME3 C7 RU1 N3 146.427 3.000 -ME3 C8 RU1 N3 152.331 3.000 -ME3 C9 RU1 N3 115.179 3.000 -ME3 C5 RU1 N3 94.554 3.000 -ME3 C4 RU1 N3 95.734 3.000 -ME3 C6 RU1 N3 110.232 3.000 -ME3 RU1 C7 H7 109.500 3.000 -ME3 RU1 C7 C6 70.561 3.000 -ME3 RU1 C7 C8 70.170 3.000 -ME3 C6 C7 C8 111.000 3.000 -ME3 H7 C7 C6 108.340 3.000 -ME3 H7 C7 C8 108.340 3.000 -ME3 RU1 C8 H8C1 109.500 3.000 -ME3 RU1 C8 C7 69.088 3.000 -ME3 RU1 C8 C9 71.799 3.000 -ME3 C7 C8 C9 111.000 3.000 -ME3 H8C1 C8 C7 108.340 3.000 -ME3 H8C1 C8 C9 108.340 3.000 -ME3 RU1 C9 H9C1 109.500 3.000 -ME3 RU1 C9 C8 68.123 3.000 -ME3 RU1 C9 C5 70.513 3.000 -ME3 C8 C9 C5 111.000 3.000 -ME3 H9C1 C9 C8 108.340 3.000 -ME3 H9C1 C9 C5 108.340 3.000 -ME3 RU1 C5 H5C1 109.500 3.000 -ME3 RU1 C5 C6 68.264 3.000 -ME3 RU1 C5 C9 69.946 3.000 -ME3 C6 C5 C9 111.000 3.000 -ME3 H5C1 C5 C6 108.340 3.000 -ME3 H5C1 C5 C9 108.340 3.000 -ME3 RU1 C4 H4C1 120.000 3.000 -ME3 RU1 C4 O3 120.000 3.000 -ME3 H4C1 C4 O3 123.000 3.000 -ME3 RU1 C6 C24 109.500 3.000 -ME3 RU1 C6 C7 68.795 3.000 -ME3 RU1 C6 C5 71.823 3.000 -ME3 C7 C6 C5 111.000 3.000 -ME3 C24 C6 C7 109.470 3.000 -ME3 C24 C6 C5 109.470 3.000 -ME3 C6 C24 O5 120.500 3.000 -ME3 C6 C24 O4 120.000 3.000 -ME3 O5 C24 O4 119.000 3.000 -ME3 C24 O4 C25 120.000 3.000 -ME3 O4 C25 H251 109.470 3.000 -ME3 O4 C25 H252 109.470 3.000 -ME3 O4 C25 C26 109.470 3.000 -ME3 H251 C25 H252 107.900 3.000 -ME3 H251 C25 C26 109.470 3.000 -ME3 H252 C25 C26 109.470 3.000 -ME3 C25 C26 H263 109.470 3.000 -ME3 C25 C26 H262 109.470 3.000 -ME3 C25 C26 H261 109.470 3.000 -ME3 H263 C26 H262 109.470 3.000 -ME3 H263 C26 H261 109.470 3.000 -ME3 H262 C26 H261 109.470 3.000 +ME3 RU1 C4 O3 180.00 5.0 +ME3 RU1 N1 C10 127.0355 5.0 +ME3 RU1 N1 C11 127.0355 5.0 +ME3 RU1 N3 C3 121.4015 5.0 +ME3 RU1 N3 C2 121.4015 5.0 +ME3 O5 C24 O4 123.266 1.50 +ME3 O5 C24 C6 124.734 1.86 +ME3 O4 C24 C6 112.000 1.50 +ME3 C24 O4 C25 116.699 1.50 +ME3 O4 C25 C26 107.948 3.00 +ME3 O4 C25 H251 109.977 1.50 +ME3 O4 C25 H252 109.977 1.50 +ME3 C26 C25 H251 109.945 1.68 +ME3 C26 C25 H252 109.945 1.68 +ME3 H251 C25 H252 108.417 1.56 +ME3 C25 C26 H261 109.499 1.50 +ME3 C25 C26 H262 109.499 1.50 +ME3 C25 C26 H263 109.499 1.50 +ME3 H261 C26 H262 109.425 1.50 +ME3 H261 C26 H263 109.425 1.50 +ME3 H262 C26 H263 109.425 1.50 +ME3 C24 C6 C7 126.159 3.00 +ME3 C24 C6 C5 126.159 3.00 +ME3 C7 C6 C5 107.682 2.33 +ME3 C6 C7 C8 108.153 1.50 +ME3 C6 C7 H7 125.505 3.00 +ME3 C8 C7 H7 126.343 2.30 +ME3 C7 C8 C9 108.006 1.50 +ME3 C7 C8 H8C1 125.997 2.30 +ME3 C9 C8 H8C1 125.997 2.30 +ME3 C8 C9 C5 108.006 1.50 +ME3 C8 C9 H9C1 125.997 2.30 +ME3 C5 C9 H9C1 125.997 2.30 +ME3 C6 C5 C9 108.153 1.50 +ME3 C6 C5 H5C1 125.505 3.00 +ME3 C9 C5 H5C1 126.343 2.30 +ME3 C10 N1 C11 105.929 1.50 +ME3 N1 C10 C3 129.570 3.00 +ME3 N1 C10 C17 108.793 2.03 +ME3 C3 C10 C17 121.638 1.50 +ME3 C10 C3 N3 119.534 1.59 +ME3 C10 C3 C22 119.410 1.96 +ME3 N3 C3 C22 121.056 1.50 +ME3 C3 N3 C2 117.197 1.50 +ME3 C3 C22 C23 119.004 2.14 +ME3 C3 C22 C21 117.689 1.50 +ME3 C23 C22 C21 123.307 1.50 +ME3 C22 C23 C1 120.295 1.50 +ME3 C22 C23 H23 119.373 1.50 +ME3 C1 C23 H23 120.331 1.50 +ME3 C23 C1 C2 118.366 1.50 +ME3 C23 C1 HA 120.912 1.50 +ME3 C2 C1 HA 120.722 1.50 +ME3 N3 C2 C1 124.081 1.50 +ME3 N3 C2 H2 117.794 1.50 +ME3 C1 C2 H2 118.125 1.50 +ME3 C22 C21 C20 131.416 1.50 +ME3 C22 C21 C18 120.697 3.00 +ME3 C20 C21 C18 107.887 2.09 +ME3 C21 C20 O2 128.654 1.50 +ME3 C21 C20 N2 106.743 1.50 +ME3 O2 C20 N2 124.604 1.50 +ME3 C20 N2 C19 111.136 1.50 +ME3 C20 N2 HB 124.179 3.00 +ME3 C19 N2 HB 124.685 1.50 +ME3 N2 C19 O1 125.320 2.97 +ME3 N2 C19 C18 106.348 1.50 +ME3 O1 C19 C18 128.332 1.50 +ME3 C21 C18 C19 107.887 2.09 +ME3 C21 C18 C17 120.445 1.92 +ME3 C19 C18 C17 131.668 1.50 +ME3 C10 C17 C18 120.121 3.00 +ME3 C10 C17 C16 107.675 3.00 +ME3 C18 C17 C16 132.204 3.00 +ME3 C17 C16 C11 107.621 3.00 +ME3 C17 C16 C15 132.804 1.94 +ME3 C11 C16 C15 119.574 1.50 +ME3 N1 C11 C16 109.982 3.00 +ME3 N1 C11 C12 129.542 1.53 +ME3 C16 C11 C12 120.476 1.50 +ME3 C11 C12 C13 118.215 1.50 +ME3 C11 C12 H12 120.888 1.50 +ME3 C13 C12 H12 120.897 1.50 +ME3 C12 C13 C14 121.096 1.50 +ME3 C12 C13 H13 119.565 1.50 +ME3 C14 C13 H13 119.339 1.50 +ME3 C13 C14 O6 118.820 3.00 +ME3 C13 C14 C15 122.037 3.00 +ME3 O6 C14 C15 119.143 3.00 +ME3 C14 O6 H6 109.369 1.50 +ME3 C16 C15 C14 118.602 1.50 +ME3 C16 C15 H15 120.366 1.50 +ME3 C14 C15 H15 121.031 1.50 +ME3 N3 RU1 C6 103.21 7.05 +ME3 N3 RU1 C7 137.29 11.4 +ME3 N3 RU1 C8 153.83 5.92 +ME3 N3 RU1 C9 121.14 10.27 +ME3 N3 RU1 C5 96.28 4.87 +ME3 N3 RU1 N1 84.69 8.02 +ME3 N3 RU1 C4 90.27 5.9 +ME3 C6 RU1 C7 38.06 0.59 +ME3 C6 RU1 C8 63.71 1.08 +ME3 C6 RU1 C9 62.84 1.61 +ME3 C6 RU1 C5 37.72 0.99 +ME3 C6 RU1 N1 153.83 5.92 +ME3 C6 RU1 C4 111.37 9.42 +ME3 C7 RU1 C8 38.06 0.59 +ME3 C7 RU1 C9 62.9 1.23 +ME3 C7 RU1 C5 62.9 1.23 +ME3 C7 RU1 N1 137.29 11.4 +ME3 C7 RU1 C4 94.07 4.49 +ME3 C8 RU1 C9 37.72 0.99 +ME3 C8 RU1 C5 62.84 1.61 +ME3 C8 RU1 N1 103.21 7.05 +ME3 C8 RU1 C4 111.37 9.42 +ME3 C9 RU1 C5 36.95 1.25 +ME3 C9 RU1 N1 96.28 4.87 +ME3 C9 RU1 C4 146.94 9.48 +ME3 C5 RU1 N1 121.14 10.27 +ME3 C5 RU1 C4 146.94 9.48 +ME3 N1 RU1 C4 90.27 5.9 loop_ _chem_comp_tor.comp_id @@ -376,99 +416,171 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ME3 CONST_1 O1 C19 N2 C20 180.000 0.000 0 -ME3 CONST_2 C19 N2 C20 O2 180.000 0.000 0 -ME3 CONST_3 O1 C19 C18 C17 0.000 0.000 0 -ME3 CONST_4 C19 C18 C21 C22 180.000 0.000 0 -ME3 CONST_5 C18 C21 C20 N2 0.000 0.000 0 -ME3 CONST_6 C18 C21 C22 C3 0.115 0.000 0 -ME3 CONST_7 C21 C22 C23 C1 180.000 0.000 0 -ME3 CONST_8 C21 C22 C3 N3 179.635 0.000 0 -ME3 CONST_9 C22 C3 N3 C2 0.000 0.000 0 -ME3 CONST_10 C3 N3 C2 C1 0.000 0.000 0 -ME3 CONST_11 N3 C2 C1 C23 0.000 0.000 0 -ME3 CONST_12 C2 C1 C23 C22 0.000 0.000 0 -ME3 CONST_13 C19 C18 C17 C16 0.000 0.000 0 -ME3 CONST_14 C18 C17 C10 N1 180.000 0.000 0 -ME3 CONST_15 C17 C10 C3 C22 -0.939 0.000 0 -ME3 CONST_16 C18 C17 C16 C15 0.000 0.000 0 -ME3 CONST_17 C17 C16 C11 C12 180.000 0.000 0 -ME3 CONST_18 C17 C16 C15 C14 180.000 0.000 0 -ME3 CONST_19 C16 C15 C14 C13 0.000 0.000 0 -ME3 var_1 C15 C14 O6 H6 16.024 20.000 1 -ME3 CONST_20 C15 C14 C13 C12 0.000 0.000 0 -ME3 CONST_21 C14 C13 C12 C11 0.000 0.000 0 -ME3 CONST_22 C13 C12 C11 N1 180.000 0.000 0 -ME3 CONST_23 C12 C11 N1 RU1 0.000 0.000 0 -ME3 CONST_24 C11 N1 C10 C17 0.000 0.000 0 -ME3 var_2 C11 N1 RU1 C6 -58.350 20.000 1 -ME3 CONST_25 N1 RU1 N3 C3 1.592 0.000 0 -ME3 var_3 N1 RU1 C7 C6 -151.670 20.000 1 -ME3 var_4 N1 RU1 C8 C7 155.109 20.000 1 -ME3 var_5 N1 RU1 C9 C8 95.655 20.000 1 -ME3 var_6 N1 RU1 C5 C6 160.338 20.000 1 -ME3 var_7 N1 RU1 C4 O3 -142.300 20.000 1 -ME3 var_8 N1 RU1 C6 C24 -179.725 20.000 1 -ME3 var_9 RU1 C6 C24 O4 87.994 20.000 1 -ME3 var_10 C6 C24 O4 C25 -154.021 20.000 1 -ME3 var_11 C24 O4 C25 C26 174.064 20.000 1 -ME3 var_12 O4 C25 C26 H261 109.692 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -ME3 chir_01 C6 C24 C7 C5 negativ -ME3 chir_02 C7 C6 C8 RU1 negativ -ME3 chir_03 C8 C7 C9 RU1 negativ -ME3 chir_04 C9 C8 C5 RU1 negativ -ME3 chir_05 C5 C6 C9 RU1 positiv +ME3 const_0 C3 C10 N1 C11 180.000 0.0 1 +ME3 const_1 C16 C11 N1 C10 0.000 0.0 1 +ME3 const_2 N1 C10 C3 N3 0.000 0.0 1 +ME3 const_3 N1 C10 C17 C18 180.000 0.0 1 +ME3 const_4 C10 C3 N3 C2 180.000 0.0 1 +ME3 const_5 C23 C22 C3 C10 180.000 0.0 1 +ME3 const_6 C1 C2 N3 C3 0.000 0.0 1 +ME3 const_7 C3 C22 C23 C1 0.000 0.0 1 +ME3 const_8 C20 C21 C22 C3 180.000 0.0 1 +ME3 const_9 C2 C1 C23 C22 0.000 0.0 1 +ME3 const_10 C23 C1 C2 N3 0.000 0.0 1 +ME3 sp2_sp2_1 O5 C24 O4 C25 180.000 5.0 2 +ME3 sp2_sp2_2 O5 C24 C6 C7 0.000 5.0 2 +ME3 sp2_sp2_3 O2 C20 C21 C22 0.000 5.0 1 +ME3 const_11 C19 C18 C21 C22 180.000 0.0 1 +ME3 sp2_sp2_4 O2 C20 N2 C19 180.000 5.0 1 +ME3 sp2_sp2_5 O1 C19 N2 C20 180.000 5.0 1 +ME3 sp2_sp2_6 C21 C18 C19 O1 180.000 5.0 1 +ME3 const_12 C10 C17 C18 C21 0.000 0.0 1 +ME3 const_13 C11 C16 C17 C10 0.000 0.0 1 +ME3 const_14 N1 C11 C16 C17 0.000 0.0 1 +ME3 const_15 C14 C15 C16 C17 180.000 0.0 1 +ME3 const_16 N1 C11 C12 C13 180.000 0.0 1 +ME3 sp2_sp3_1 C26 C25 O4 C24 180.000 20.0 3 +ME3 const_17 C11 C12 C13 C14 0.000 0.0 1 +ME3 const_18 C12 C13 C14 O6 180.000 0.0 1 +ME3 sp2_sp2_7 C13 C14 O6 H6 180.000 5.0 2 +ME3 const_19 O6 C14 C15 C16 180.000 0.0 1 +ME3 sp3_sp3_1 O4 C25 C26 H261 180.000 10.0 3 +ME3 const_20 C24 C6 C7 C8 180.000 0.0 1 +ME3 const_21 C9 C5 C6 C24 180.000 0.0 1 +ME3 const_22 C6 C7 C8 C9 0.000 0.0 1 +ME3 const_23 C7 C8 C9 C5 0.000 0.0 1 +ME3 const_24 C6 C5 C9 C8 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -ME3 plan-1 C24 0.020 -ME3 plan-1 O5 0.020 -ME3 plan-1 O4 0.020 -ME3 plan-1 C6 0.020 -ME3 plan-2 C4 0.020 -ME3 plan-2 RU1 0.020 -ME3 plan-2 O3 0.020 -ME3 plan-2 H4C1 0.020 -ME3 plan-3 N1 0.020 -ME3 plan-3 RU1 0.020 -ME3 plan-3 C10 0.020 -ME3 plan-3 C11 0.020 -ME3 plan-3 C3 0.020 -ME3 plan-3 C17 0.020 -ME3 plan-3 N3 0.020 -ME3 plan-3 C22 0.020 -ME3 plan-3 C23 0.020 -ME3 plan-3 C1 0.020 -ME3 plan-3 C2 0.020 -ME3 plan-3 C21 0.020 -ME3 plan-3 H23 0.020 -ME3 plan-3 HA 0.020 -ME3 plan-3 H2 0.020 -ME3 plan-3 C20 0.020 -ME3 plan-3 C18 0.020 -ME3 plan-3 N2 0.020 -ME3 plan-3 C19 0.020 -ME3 plan-3 O2 0.020 -ME3 plan-3 HB 0.020 -ME3 plan-3 O1 0.020 -ME3 plan-3 C16 0.020 -ME3 plan-3 C15 0.020 -ME3 plan-3 C12 0.020 -ME3 plan-3 C13 0.020 -ME3 plan-3 C14 0.020 -ME3 plan-3 H12 0.020 -ME3 plan-3 H13 0.020 -ME3 plan-3 O6 0.020 -ME3 plan-3 H15 0.020 +ME3 plan-10 RU1 0.060 +ME3 plan-10 N1 0.060 +ME3 plan-10 C10 0.060 +ME3 plan-10 C11 0.060 +ME3 plan-11 RU1 0.060 +ME3 plan-11 N3 0.060 +ME3 plan-11 C3 0.060 +ME3 plan-11 C2 0.060 +ME3 plan-1 C10 0.020 +ME3 plan-1 C11 0.020 +ME3 plan-1 C12 0.020 +ME3 plan-1 C15 0.020 +ME3 plan-1 C16 0.020 +ME3 plan-1 C17 0.020 +ME3 plan-1 C18 0.020 +ME3 plan-1 C3 0.020 +ME3 plan-1 N1 0.020 +ME3 plan-2 C10 0.020 +ME3 plan-2 C16 0.020 +ME3 plan-2 C17 0.020 +ME3 plan-2 C18 0.020 +ME3 plan-2 C19 0.020 +ME3 plan-2 C20 0.020 +ME3 plan-2 C21 0.020 +ME3 plan-2 C22 0.020 +ME3 plan-2 C23 0.020 +ME3 plan-2 C3 0.020 +ME3 plan-2 N1 0.020 +ME3 plan-2 N3 0.020 +ME3 plan-3 C1 0.020 +ME3 plan-3 C10 0.020 +ME3 plan-3 C2 0.020 +ME3 plan-3 C21 0.020 +ME3 plan-3 C22 0.020 +ME3 plan-3 C23 0.020 +ME3 plan-3 C3 0.020 +ME3 plan-3 H2 0.020 +ME3 plan-3 H23 0.020 +ME3 plan-3 HA 0.020 +ME3 plan-3 N3 0.020 +ME3 plan-4 C11 0.020 +ME3 plan-4 C12 0.020 +ME3 plan-4 C13 0.020 +ME3 plan-4 C14 0.020 +ME3 plan-4 C15 0.020 +ME3 plan-4 C16 0.020 +ME3 plan-4 C17 0.020 +ME3 plan-4 H12 0.020 +ME3 plan-4 H13 0.020 +ME3 plan-4 H15 0.020 +ME3 plan-4 N1 0.020 +ME3 plan-4 O6 0.020 +ME3 plan-5 C24 0.020 +ME3 plan-5 C5 0.020 +ME3 plan-5 C6 0.020 +ME3 plan-5 C7 0.020 +ME3 plan-5 C8 0.020 +ME3 plan-5 C9 0.020 +ME3 plan-5 H5C1 0.020 +ME3 plan-5 H7 0.020 +ME3 plan-5 H8C1 0.020 +ME3 plan-5 H9C1 0.020 +ME3 plan-6 C24 0.020 +ME3 plan-6 C6 0.020 +ME3 plan-6 O4 0.020 +ME3 plan-6 O5 0.020 +ME3 plan-7 C20 0.020 +ME3 plan-7 C21 0.020 +ME3 plan-7 N2 0.020 +ME3 plan-7 O2 0.020 +ME3 plan-8 C19 0.020 +ME3 plan-8 C20 0.020 +ME3 plan-8 HB 0.020 +ME3 plan-8 N2 0.020 +ME3 plan-9 C18 0.020 +ME3 plan-9 C19 0.020 +ME3 plan-9 N2 0.020 +ME3 plan-9 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ME3 ring-1 N1 YES +ME3 ring-1 C10 YES +ME3 ring-1 C17 YES +ME3 ring-1 C16 YES +ME3 ring-1 C11 YES +ME3 ring-2 C10 YES +ME3 ring-2 C3 YES +ME3 ring-2 C22 YES +ME3 ring-2 C21 YES +ME3 ring-2 C18 YES +ME3 ring-2 C17 YES +ME3 ring-3 C3 YES +ME3 ring-3 N3 YES +ME3 ring-3 C22 YES +ME3 ring-3 C23 YES +ME3 ring-3 C1 YES +ME3 ring-3 C2 YES +ME3 ring-4 C21 NO +ME3 ring-4 C20 NO +ME3 ring-4 N2 NO +ME3 ring-4 C19 NO +ME3 ring-4 C18 NO +ME3 ring-5 C16 YES +ME3 ring-5 C11 YES +ME3 ring-5 C12 YES +ME3 ring-5 C13 YES +ME3 ring-5 C14 YES +ME3 ring-5 C15 YES +ME3 ring-6 C6 YES +ME3 ring-6 C7 YES +ME3 ring-6 C8 YES +ME3 ring-6 C9 YES +ME3 ring-6 C5 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ME3 acedrg 311 'dictionary generator' +ME3 'acedrg_database' 12 'data source' +ME3 rdkit 2019.09.1 'Chemoinformatics tool' +ME3 servalcat 0.4.93 'optimization tool' +ME3 metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MF4.cif b/m/MF4.cif index 754bd563e..325937c95 100644 --- a/m/MF4.cif +++ b/m/MF4.cif @@ -7,35 +7,24 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MF4 MF4 'TETRAFLUOROMAGNESATE(2-) ' NON-POLYMER 5 5 . +MF4 MF4 TETRAFLUOROMAGNESATE(2-) NON-POLYMER 4 0 . data_comp_MF4 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MF4 F4 F F 0.000 0.000 0.000 0.000 -MF4 MG MG MG -2.000 -1.748 0.000 -0.387 -MF4 F1 F F 0.000 -2.147 -1.462 -1.339 -MF4 F2 F F 0.000 -2.147 1.462 -1.339 -MF4 F3 F F 0.000 -2.696 0.000 1.131 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -MF4 F4 n/a MG START -MF4 MG F4 F3 . -MF4 F1 MG . . -MF4 F2 MG . . -MF4 F3 MG . END +MF4 MG MG MG MG -2.00 77.699 54.145 -10.649 +MF4 F1 F1 F F -1.00 78.465 53.392 -12.276 +MF4 F2 F2 F F -1.00 77.161 56.018 -10.600 +MF4 F3 F3 F F -1.00 79.483 54.641 -10.039 +MF4 F4 F4 F F -1.00 77.471 53.024 -9.070 loop_ _chem_comp_bond.comp_id @@ -46,10 +35,21 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MF4 F1 MG single 1.985 0.020 1.985 0.020 -MF4 F2 MG single 1.985 0.020 1.985 0.020 -MF4 F3 MG single 1.985 0.020 1.985 0.020 -MF4 MG F4 single 1.985 0.020 1.985 0.020 +MF4 MG F1 SING 1.95 0.05 1.95 0.05 +MF4 MG F2 SING 1.95 0.05 1.95 0.05 +MF4 MG F3 SING 1.95 0.05 1.95 0.05 +MF4 MG F4 SING 1.95 0.05 1.95 0.05 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MF4 acedrg 311 'dictionary generator' +MF4 'acedrg_database' 12 'data source' +MF4 rdkit 2019.09.1 'Chemoinformatics tool' +MF4 metalCoord 0.1.63 'metal coordination analysis' +MF4 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -58,19 +58,9 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MF4 F4 MG F1 90.000 3.000 -MF4 F4 MG F2 90.000 3.000 -MF4 F4 MG F3 90.000 3.000 -MF4 F1 MG F2 90.000 3.000 -MF4 F1 MG F3 90.000 3.000 -MF4 F2 MG F3 90.000 3.000 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -MF4 chir_01 MG F4 F1 F2 both +MF4 F1 MG F2 120.0 5.0 +MF4 F1 MG F3 90.0 5.0 +MF4 F1 MG F4 120.0 5.0 +MF4 F2 MG F3 90.0 5.0 +MF4 F2 MG F4 120.0 5.0 +MF4 F3 MG F4 90.0 5.0 diff --git a/m/MGF.cif b/m/MGF.cif index 94c5661d4..82891604a 100644 --- a/m/MGF.cif +++ b/m/MGF.cif @@ -7,33 +7,23 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MGF MGF 'TRIFLUOROMAGNESATE ' NON-POLYMER 4 4 . +MGF MGF TRIFLUOROMAGNESATE NON-POLYMER 3 0 . data_comp_MGF loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MGF F3 F F 0.000 0.000 0.000 0.000 -MGF MG MG MG -1.000 -1.671 0.640 -0.003 -MGF F1 F F 0.000 -3.062 -0.487 0.001 -MGF F2 F F 0.000 -1.953 2.408 0.000 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -MGF F3 n/a MG START -MGF MG F3 F2 . -MGF F1 MG . . -MGF F2 MG . END +MGF F1 F1 F F -1.00 23.301 0.962 5.128 +MGF MG MG MG MG -1.00 24.133 0.329 6.774 +MGF F2 F2 F F -1.00 25.445 -1.112 6.712 +MGF F3 F3 F F -1.00 23.685 1.166 8.478 loop_ _chem_comp_bond.comp_id @@ -44,9 +34,20 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MGF F1 MG single 1.985 0.020 1.985 0.020 -MGF F2 MG single 1.985 0.020 1.985 0.020 -MGF MG F3 single 1.985 0.020 1.985 0.020 +MGF F1 MG SING 1.95 0.05 1.95 0.05 +MGF MG F2 SING 1.95 0.05 1.95 0.05 +MGF MG F3 SING 1.95 0.05 1.95 0.05 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MGF acedrg 311 'dictionary generator' +MGF 'acedrg_database' 12 'data source' +MGF rdkit 2019.09.1 'Chemoinformatics tool' +MGF metalCoord 0.1.63 'metal coordination analysis' +MGF servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -55,21 +56,6 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MGF F3 MG F1 120.000 3.000 -MGF F3 MG F2 120.000 3.000 -MGF F1 MG F2 120.000 3.000 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -MGF chir_01 MG . . F3 cross3 F1 F2 . . . +MGF F1 MG F2 120.0 5.0 +MGF F1 MG F3 120.0 5.0 +MGF F2 MG F3 120.0 5.0 diff --git a/m/MH0.cif b/m/MH0.cif index 0b81c3f9f..d62b7554e 100644 --- a/m/MH0.cif +++ b/m/MH0.cif @@ -7,193 +7,272 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MH0 MH0 'Mesoheme ' NON-POLYMER 79 43 . +MH0 MH0 Mesoheme NON-POLYMER 76 42 . data_comp_MH0 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MH0 CHA C CR16 0 -72.012 24.473 -7.828 -MH0 CHB C CR16 0.000 -69.487 21.564 -10.698 -MH0 CHC C CR16 0.000 -73.437 18.899 -11.397 -MH0 CHD C CR16 0.000 -76.100 22.414 -9.490 -MH0 C1A C CR56 0.000 -70.954 23.844 -8.426 -MH0 C2A C CR5 0.000 -69.550 24.050 -8.166 -MH0 C3A C CR5 0.000 -68.873 23.255 -8.962 -MH0 C4A C CR56 0.000 -69.793 22.502 -9.754 -MH0 CMA C CH3 0.000 -67.351 23.160 -9.027 -MH0 CAA C CH2 0.000 -68.900 25.004 -7.166 -MH0 CBA C CH2 0.000 -69.324 24.658 -5.756 -MH0 CGA C C 0.000 -68.633 25.502 -4.747 -MH0 O1A O O 0.000 -67.592 26.080 -5.061 -MH0 O2A O O2 0.000 -69.121 25.592 -3.616 -MH0 C1B C CR56 0.000 -70.319 20.556 -11.103 -MH0 C2B C CR5 0.000 -69.961 19.395 -11.861 -MH0 C3B C CR5 0.000 -71.044 18.669 -12.050 -MH0 C4B C CR56 0.000 -72.140 19.335 -11.415 -MH0 CMB C CH3 0.000 -68.554 19.052 -12.362 -MH0 CAB C CH2 0.000 -71.126 17.337 -12.798 -MH0 CBB C CH3 0.000 -71.074 17.565 -14.142 -MH0 C1C C CR56 0.000 -74.493 19.594 -10.877 -MH0 C2C C CR5 0.000 -75.809 19.081 -10.692 -MH0 C3C C CR5 0.000 -76.558 20.037 -10.165 -MH0 C4C C CR56 0.000 -75.726 21.196 -9.995 -MH0 CMC C CH3 0.000 -76.242 17.658 -11.063 -MH0 CAC C CH2 0.000 -78.053 19.945 -9.785 -MH0 CBC C CH3 0.000 -78.802 19.390 -10.798 -MH0 C1D C CR56 0.000 -75.270 23.272 -8.811 -MH0 C2D C CR5 0.000 -75.700 24.328 -7.948 -MH0 C3D C CR5 0.000 -74.417 24.950 -7.443 -MH0 C4D C CR56 0.000 -73.342 24.227 -8.042 -MH0 CMD C CH3 0.000 -77.138 24.726 -7.617 -MH0 CAD C CH2 0.000 -74.300 26.115 -6.475 -MH0 CBD C CH2 0.000 -74.870 25.638 -5.175 -MH0 CGD C C 0.000 -74.306 26.512 -4.127 -MH0 O1D O O2 0.000 -73.423 26.038 -3.411 -MH0 O2D O O 0.000 -74.727 27.673 -4.002 -MH0 NA N N 0.000 -71.063 22.892 -9.409 -MH0 NB N N 0.000 -71.662 20.490 -10.862 -MH0 NC N N 0.000 -74.472 20.894 -10.448 -MH0 ND N N 0.000 -73.884 23.254 -8.855 -MH0 FE FE FE 0.000 -72.794 21.966 -10.010 -MH0 H1 H H 0.000 -71.773 25.245 -7.112 -MH0 H2 H H 0.000 -68.513 21.622 -11.161 -MH0 H3 H H 0.000 -73.642 17.930 -11.827 -MH0 H4 H H 0.000 -77.125 22.722 -9.637 -MH0 H5 H H 0.000 -66.908 23.858 -8.301 -MH0 H6 H H 0.000 -67.037 22.134 -8.786 -MH0 H7 H H 0.000 -67.010 23.420 -10.040 -MH0 H8 H H 0.000 -67.806 24.923 -7.246 -MH0 H9 H H 0.000 -69.209 26.035 -7.395 -MH0 H10 H H 0.000 -70.410 24.810 -5.664 -MH0 H11 H H 0.000 -69.084 23.602 -5.561 -MH0 H12 H H 0.000 -68.574 26.153 -3.079 -MH0 H13 H H 0.000 -67.852 19.841 -12.054 -MH0 H14 H H 0.000 -68.236 18.091 -11.932 -MH0 H15 H H 0.000 -68.564 18.977 -13.459 -MH0 H16 H H 0.000 -72.072 16.834 -12.548 -MH0 H17 H H 0.000 -70.281 16.698 -12.502 -MH0 H18 H H 0.000 -71.133 16.607 -14.679 -MH0 H19 H H 0.000 -71.919 18.204 -14.438 -MH0 H20 H H 0.000 -70.128 18.068 -14.392 -MH0 H21 H H 0.000 -77.306 17.522 -10.818 -MH0 H22 H H 0.000 -76.091 17.498 -12.141 -MH0 H23 H H 0.000 -75.640 16.932 -10.497 -MH0 H24 H H 0.000 -78.431 20.957 -9.575 -MH0 H25 H H 0.000 -78.154 19.322 -8.884 -MH0 H26 H H 0.000 -79.857 19.342 -10.490 -MH0 H27 H H 0.000 -78.712 20.010 -11.702 -MH0 H28 H H 0.000 -78.435 18.375 -11.011 -MH0 H29 H H 0.000 -77.132 25.579 -6.922 -MH0 H30 H H 0.000 -77.662 25.010 -8.542 -MH0 H31 H H 0.000 -77.655 23.875 -7.149 -MH0 H32 H H 0.000 -73.245 26.400 -6.347 -MH0 H33 H H 0.000 -74.870 26.979 -6.847 -MH0 H34 H H 0.000 -75.967 25.719 -5.188 -MH0 H35 H H 0.000 -74.581 24.592 -4.994 -MH0 H36 H H 0.000 -73.141 26.691 -2.781 +MH0 FE FE FE FE 0.00 -72.783 21.687 -9.720 +MH0 CHA CHA C C1 0 -72.124 24.382 -7.733 +MH0 CHB CHB C C1 0 -69.436 21.235 -10.214 +MH0 CHC CHC C C1 0 -73.441 18.939 -11.625 +MH0 CHD CHD C C1 0 -76.125 22.083 -9.138 +MH0 C1A C1A C CR5 0 -70.985 23.763 -8.277 +MH0 C2A C2A C CR5 0 -69.666 24.148 -8.127 +MH0 C3A C3A C CR5 0 -68.905 23.257 -8.830 +MH0 C4A C4A C CR5 0 -69.757 22.338 -9.400 +MH0 CMA CMA C CH3 0 -67.401 23.303 -8.925 +MH0 CAA CAA C CH2 0 -69.158 25.323 -7.330 +MH0 CBA CBA C CH2 0 -68.891 25.014 -5.860 +MH0 CGA CGA C C 0 -68.396 26.204 -5.042 +MH0 O1A O1A O O 0 -67.177 26.475 -5.082 +MH0 O2A O2A O OC -1 -69.234 26.845 -4.373 +MH0 C1B C1B C CR5 0 -70.256 20.287 -10.855 +MH0 C2B C2B C CR5 0 -69.866 19.234 -11.651 +MH0 C3B C3B C CR5 0 -71.001 18.579 -12.046 +MH0 C4B C4B C CR5 0 -72.075 19.247 -11.487 +MH0 CMB CMB C CH3 0 -68.456 18.851 -12.023 +MH0 CAB CAB C CH2 0 -71.069 17.359 -12.932 +MH0 CBB CBB C CH3 0 -71.249 17.710 -14.403 +MH0 C1C C1C C CR5 0 -74.586 19.548 -11.078 +MH0 C2C C2C C CR5 0 -75.903 19.174 -11.219 +MH0 C3C C3C C CR5 0 -76.663 20.065 -10.514 +MH0 C4C C4C C CR5 0 -75.796 20.983 -9.949 +MH0 CMC CMC C CH3 0 -76.450 18.007 -12.001 +MH0 CAC CAC C CH2 0 -78.166 20.054 -10.385 +MH0 CBC CBC C CH3 0 -78.853 20.925 -11.429 +MH0 C1D C1D C CR5 0 -75.309 23.033 -8.496 +MH0 C2D C2D C CR5 0 -75.696 24.078 -7.689 +MH0 C3D C3D C CR5 0 -74.562 24.736 -7.298 +MH0 C4D C4D C CR5 0 -73.489 24.072 -7.863 +MH0 CMD CMD C CH3 0 -77.103 24.462 -7.306 +MH0 CAD CAD C CH2 0 -74.494 25.949 -6.405 +MH0 CBD CBD C CH2 0 -74.337 25.623 -4.922 +MH0 CGD CGD C C 0 -73.958 26.815 -4.047 +MH0 O1D O1D O OC -1 -72.752 26.975 -3.766 +MH0 O2D O2D O O 0 -74.873 27.570 -3.657 +MH0 NA NA N NRD5 1 -71.035 22.658 -9.065 +MH0 NB NB N NRD5 1 -71.611 20.293 -10.759 +MH0 NC NC N NRD5 1 -74.525 20.658 -10.296 +MH0 ND ND N NRD5 1 -73.954 23.030 -8.597 +MH0 H1 H1 H H 0 -71.939 25.123 -7.175 +MH0 H2 H2 H H 0 -68.509 21.098 -10.339 +MH0 H3 H3 H H 0 -73.618 18.208 -12.197 +MH0 H4 H4 H H 0 -77.054 22.215 -9.019 +MH0 H5 H5 H H 0 -67.116 24.195 -9.184 +MH0 H6 H6 H H 0 -67.083 22.670 -9.586 +MH0 H7 H7 H H 0 -67.015 23.083 -8.061 +MH0 H8 H8 H H 0 -69.810 26.056 -7.382 +MH0 H9 H9 H H 0 -68.332 25.668 -7.734 +MH0 H10 H10 H H 0 -68.221 24.295 -5.804 +MH0 H11 H11 H H 0 -69.722 24.677 -5.451 +MH0 H13 H13 H H 0 -67.876 19.627 -11.980 +MH0 H14 H14 H H 0 -68.434 18.501 -12.928 +MH0 H15 H15 H H 0 -68.131 18.173 -11.409 +MH0 H16 H16 H H 0 -70.248 16.826 -12.829 +MH0 H17 H17 H H 0 -71.822 16.792 -12.646 +MH0 H18 H18 H H 0 -71.287 16.891 -14.931 +MH0 H19 H19 H H 0 -70.497 18.254 -14.703 +MH0 H20 H20 H H 0 -72.077 18.210 -14.520 +MH0 H21 H21 H H 0 -77.060 17.496 -11.444 +MH0 H22 H22 H H 0 -75.731 17.426 -12.291 +MH0 H23 H23 H H 0 -76.929 18.335 -12.780 +MH0 H24 H24 H H 0 -78.502 19.132 -10.467 +MH0 H25 H25 H H 0 -78.418 20.375 -9.489 +MH0 H26 H26 H H 0 -79.819 20.884 -11.304 +MH0 H27 H27 H H 0 -78.629 20.603 -12.322 +MH0 H28 H28 H H 0 -78.553 21.848 -11.333 +MH0 H29 H29 H H 0 -77.128 24.749 -6.379 +MH0 H30 H30 H H 0 -77.697 23.703 -7.409 +MH0 H31 H31 H H 0 -77.408 25.187 -7.874 +MH0 H32 H32 H H 0 -75.301 26.496 -6.523 +MH0 H33 H33 H H 0 -73.740 26.515 -6.681 +MH0 H34 H34 H H 0 -73.646 24.929 -4.821 +MH0 H35 H35 H H 0 -75.185 25.248 -4.589 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MH0 CHA C(C[5a]C[5a]N[5a])2(H) +MH0 CHB C(C[5a]C[5a]N[5a])2(H) +MH0 CHC C(C[5a]C[5a]N[5a])2(H) +MH0 CHD C(C[5a]C[5a]N[5a])2(H) +MH0 C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MH0 C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +MH0 C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +MH0 C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MH0 CMA C(C[5a]C[5a]2)(H)3 +MH0 CAA C(C[5a]C[5a]2)(CCHH)(H)2 +MH0 CBA C(CC[5a]HH)(COO)(H)2 +MH0 CGA C(CCHH)(O)2 +MH0 O1A O(CCO) +MH0 O2A O(CCO) +MH0 C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MH0 C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +MH0 C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +MH0 C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MH0 CMB C(C[5a]C[5a]2)(H)3 +MH0 CAB C(C[5a]C[5a]2)(CH3)(H)2 +MH0 CBB C(CC[5a]HH)(H)3 +MH0 C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MH0 C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +MH0 C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +MH0 C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MH0 CMC C(C[5a]C[5a]2)(H)3 +MH0 CAC C(C[5a]C[5a]2)(CH3)(H)2 +MH0 CBC C(CC[5a]HH)(H)3 +MH0 C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MH0 C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +MH0 C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +MH0 C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MH0 CMD C(C[5a]C[5a]2)(H)3 +MH0 CAD C(C[5a]C[5a]2)(CCHH)(H)2 +MH0 CBD C(CC[5a]HH)(COO)(H)2 +MH0 CGD C(CCHH)(O)2 +MH0 O1D O(CCO) +MH0 O2D O(CCO) +MH0 NA N[5a](C[5a]C[5a]C)2{2|C<4>} +MH0 NB N[5a](C[5a]C[5a]C)2{2|C<4>} +MH0 NC N[5a](C[5a]C[5a]C)2{2|C<4>} +MH0 ND N[5a](C[5a]C[5a]C)2{2|C<4>} +MH0 H1 H(CC[5a]2) +MH0 H2 H(CC[5a]2) +MH0 H3 H(CC[5a]2) +MH0 H4 H(CC[5a]2) +MH0 H5 H(CC[5a]HH) +MH0 H6 H(CC[5a]HH) +MH0 H7 H(CC[5a]HH) +MH0 H8 H(CC[5a]CH) +MH0 H9 H(CC[5a]CH) +MH0 H10 H(CCCH) +MH0 H11 H(CCCH) +MH0 H13 H(CC[5a]HH) +MH0 H14 H(CC[5a]HH) +MH0 H15 H(CC[5a]HH) +MH0 H16 H(CC[5a]CH) +MH0 H17 H(CC[5a]CH) +MH0 H18 H(CCHH) +MH0 H19 H(CCHH) +MH0 H20 H(CCHH) +MH0 H21 H(CC[5a]HH) +MH0 H22 H(CC[5a]HH) +MH0 H23 H(CC[5a]HH) +MH0 H24 H(CC[5a]CH) +MH0 H25 H(CC[5a]CH) +MH0 H26 H(CCHH) +MH0 H27 H(CCHH) +MH0 H28 H(CCHH) +MH0 H29 H(CC[5a]HH) +MH0 H30 H(CC[5a]HH) +MH0 H31 H(CC[5a]HH) +MH0 H32 H(CC[5a]CH) +MH0 H33 H(CC[5a]CH) +MH0 H34 H(CCCH) +MH0 H35 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MH0 CBB CAB SING 1.517 0.020 1.517 0.020 -MH0 CAB C3B SING 1.503 0.013 1.503 0.013 -MH0 CMB C2B SING 1.501 0.014 1.501 0.014 -MH0 C3B C2B DOUB 1.362 0.020 1.362 0.020 -MH0 C3B C4B SING 1.446 0.016 1.446 0.016 -MH0 C2B C1B SING 1.418 0.020 1.418 0.020 -MH0 C4B CHC SING 1.382 0.019 1.382 0.019 -MH0 C4B NB DOUB 1.382 0.010 1.382 0.010 -MH0 CHC C1C DOUB 1.382 0.019 1.382 0.019 -MH0 C1B NB SING 1.382 0.010 1.382 0.010 -MH0 C1B CHB DOUB 1.382 0.019 1.382 0.019 -MH0 CMC C2C SING 1.501 0.014 1.501 0.014 -MH0 C1C C2C SING 1.418 0.020 1.418 0.020 -MH0 C1C NC SING 1.382 0.010 1.382 0.010 -MH0 NB FE SING 2.039 0.020 2.039 0.020 -MH0 CBC CAC SING 1.517 0.020 1.517 0.020 -MH0 CHB C4A SING 1.382 0.019 1.382 0.019 -MH0 C2C C3C DOUB 1.362 0.020 1.362 0.020 -MH0 NC FE SING 2.039 0.020 2.039 0.020 -MH0 NC C4C DOUB 1.382 0.010 1.382 0.010 -MH0 C3C C4C SING 1.446 0.016 1.446 0.016 -MH0 C3C CAC SING 1.503 0.013 1.503 0.013 -MH0 FE NA SING 2.039 0.020 2.039 0.020 -MH0 FE ND SING 2.039 0.020 2.039 0.020 -MH0 C4C CHD SING 1.382 0.019 1.382 0.019 -MH0 C4A NA DOUB 1.382 0.010 1.382 0.010 -MH0 C4A C3A SING 1.418 0.020 1.418 0.020 -MH0 CHD C1D DOUB 1.382 0.019 1.382 0.019 -MH0 NA C1A SING 1.382 0.010 1.382 0.010 -MH0 CMA C3A SING 1.501 0.014 1.501 0.014 -MH0 C3A C2A DOUB 1.362 0.020 1.362 0.020 -MH0 ND C1D SING 1.382 0.010 1.382 0.010 -MH0 ND C4D DOUB 1.382 0.010 1.382 0.010 -MH0 C1D C2D SING 1.418 0.020 1.418 0.020 -MH0 C1A C2A SING 1.446 0.016 1.446 0.016 -MH0 C1A CHA DOUB 1.382 0.019 1.382 0.019 -MH0 C2A CAA SING 1.505 0.013 1.505 0.013 -MH0 C4D CHA SING 1.382 0.019 1.382 0.019 -MH0 C4D C3D SING 1.446 0.016 1.446 0.016 -MH0 C2D CMD SING 1.501 0.014 1.501 0.014 -MH0 C2D C3D DOUB 1.362 0.020 1.362 0.020 -MH0 C3D CAD SING 1.505 0.013 1.505 0.013 -MH0 CAA CBA SING 1.523 0.011 1.523 0.011 -MH0 CAD CBD SING 1.523 0.011 1.523 0.011 -MH0 CBA CGA SING 1.500 0.012 1.500 0.012 -MH0 CBD CGD SING 1.500 0.012 1.500 0.012 -MH0 O1A CGA DOUB 1.211 0.019 1.211 0.019 -MH0 CGA O2A SING 1.311 0.019 1.311 0.019 -MH0 CGD O2D DOUB 1.211 0.019 1.211 0.019 -MH0 CGD O1D SING 1.311 0.019 1.311 0.019 -MH0 CHA H1 SING 1.082 0.013 0.948 0.020 -MH0 CHB H2 SING 1.082 0.013 0.948 0.020 -MH0 CHC H3 SING 1.082 0.013 0.948 0.020 -MH0 CHD H4 SING 1.082 0.013 0.948 0.020 -MH0 CMA H5 SING 1.089 0.010 0.969 0.019 -MH0 CMA H6 SING 1.089 0.010 0.969 0.019 -MH0 CMA H7 SING 1.089 0.010 0.969 0.019 -MH0 CAA H8 SING 1.089 0.010 0.982 0.017 -MH0 CAA H9 SING 1.089 0.010 0.982 0.017 -MH0 CBA H10 SING 1.089 0.010 0.978 0.020 -MH0 CBA H11 SING 1.089 0.010 0.978 0.020 -MH0 O2A H12 SING 0.970 0.012 0.888 0.020 -MH0 CMB H13 SING 1.089 0.010 0.969 0.019 -MH0 CMB H14 SING 1.089 0.010 0.969 0.019 -MH0 CMB H15 SING 1.089 0.010 0.969 0.019 -MH0 CAB H16 SING 1.089 0.010 0.984 0.018 -MH0 CAB H17 SING 1.089 0.010 0.984 0.018 -MH0 CBB H18 SING 1.089 0.010 0.972 0.020 -MH0 CBB H19 SING 1.089 0.010 0.972 0.020 -MH0 CBB H20 SING 1.089 0.010 0.972 0.020 -MH0 CMC H21 SING 1.089 0.010 0.969 0.019 -MH0 CMC H22 SING 1.089 0.010 0.969 0.019 -MH0 CMC H23 SING 1.089 0.010 0.969 0.019 -MH0 CAC H24 SING 1.089 0.010 0.984 0.018 -MH0 CAC H25 SING 1.089 0.010 0.984 0.018 -MH0 CBC H26 SING 1.089 0.010 0.972 0.020 -MH0 CBC H27 SING 1.089 0.010 0.972 0.020 -MH0 CBC H28 SING 1.089 0.010 0.972 0.020 -MH0 CMD H29 SING 1.089 0.010 0.969 0.019 -MH0 CMD H30 SING 1.089 0.010 0.969 0.019 -MH0 CMD H31 SING 1.089 0.010 0.969 0.019 -MH0 CAD H32 SING 1.089 0.010 0.982 0.017 -MH0 CAD H33 SING 1.089 0.010 0.982 0.017 -MH0 CBD H34 SING 1.089 0.010 0.978 0.020 -MH0 CBD H35 SING 1.089 0.010 0.978 0.020 -MH0 O1D H36 SING 0.970 0.012 0.888 0.020 +MH0 NB FE SINGLE n 2.04 0.09 2.04 0.09 +MH0 NC FE SINGLE n 2.04 0.09 2.04 0.09 +MH0 FE NA SINGLE n 2.04 0.09 2.04 0.09 +MH0 FE ND SINGLE n 2.04 0.09 2.04 0.09 +MH0 CAB CBB SINGLE n 1.522 0.0170 1.522 0.0170 +MH0 C3B CAB SINGLE n 1.502 0.0103 1.502 0.0103 +MH0 C2B CMB SINGLE n 1.501 0.0106 1.501 0.0106 +MH0 C2B C3B DOUBLE y 1.361 0.0149 1.361 0.0149 +MH0 C3B C4B SINGLE y 1.374 0.0147 1.374 0.0147 +MH0 C1B C2B SINGLE y 1.361 0.0165 1.361 0.0165 +MH0 CHC C4B SINGLE n 1.393 0.0200 1.393 0.0200 +MH0 C4B NB DOUBLE y 1.350 0.0200 1.350 0.0200 +MH0 CHC C1C DOUBLE n 1.393 0.0200 1.393 0.0200 +MH0 C1B NB SINGLE y 1.350 0.0200 1.350 0.0200 +MH0 CHB C1B DOUBLE n 1.393 0.0200 1.393 0.0200 +MH0 C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +MH0 C1C C2C SINGLE y 1.361 0.0165 1.361 0.0165 +MH0 C1C NC SINGLE y 1.350 0.0200 1.350 0.0200 +MH0 CAC CBC SINGLE n 1.522 0.0170 1.522 0.0170 +MH0 CHB C4A SINGLE n 1.393 0.0200 1.393 0.0200 +MH0 C2C C3C DOUBLE y 1.361 0.0149 1.361 0.0149 +MH0 C4C NC DOUBLE y 1.350 0.0200 1.350 0.0200 +MH0 C3C C4C SINGLE y 1.374 0.0147 1.374 0.0147 +MH0 C3C CAC SINGLE n 1.502 0.0103 1.502 0.0103 +MH0 CHD C4C SINGLE n 1.393 0.0200 1.393 0.0200 +MH0 C4A NA DOUBLE y 1.350 0.0200 1.350 0.0200 +MH0 C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +MH0 CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +MH0 C1A NA SINGLE y 1.350 0.0200 1.350 0.0200 +MH0 C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +MH0 C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +MH0 C1D ND SINGLE y 1.350 0.0200 1.350 0.0200 +MH0 C4D ND DOUBLE y 1.350 0.0200 1.350 0.0200 +MH0 C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +MH0 C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +MH0 CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +MH0 C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +MH0 CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +MH0 C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +MH0 C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +MH0 C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +MH0 C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +MH0 CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +MH0 CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +MH0 CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +MH0 CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +MH0 CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +MH0 CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +MH0 CGD O2D DOUBLE n 1.249 0.0161 1.249 0.0161 +MH0 CGD O1D SINGLE n 1.249 0.0161 1.249 0.0161 +MH0 CHA H1 SINGLE n 1.085 0.0150 0.948 0.0107 +MH0 CHB H2 SINGLE n 1.085 0.0150 0.948 0.0107 +MH0 CHC H3 SINGLE n 1.085 0.0150 0.948 0.0107 +MH0 CHD H4 SINGLE n 1.085 0.0150 0.948 0.0107 +MH0 CMA H5 SINGLE n 1.092 0.0100 0.971 0.0135 +MH0 CMA H6 SINGLE n 1.092 0.0100 0.971 0.0135 +MH0 CMA H7 SINGLE n 1.092 0.0100 0.971 0.0135 +MH0 CAA H8 SINGLE n 1.092 0.0100 0.983 0.0149 +MH0 CAA H9 SINGLE n 1.092 0.0100 0.983 0.0149 +MH0 CBA H10 SINGLE n 1.092 0.0100 0.985 0.0125 +MH0 CBA H11 SINGLE n 1.092 0.0100 0.985 0.0125 +MH0 CMB H13 SINGLE n 1.092 0.0100 0.971 0.0135 +MH0 CMB H14 SINGLE n 1.092 0.0100 0.971 0.0135 +MH0 CMB H15 SINGLE n 1.092 0.0100 0.971 0.0135 +MH0 CAB H16 SINGLE n 1.092 0.0100 0.985 0.0107 +MH0 CAB H17 SINGLE n 1.092 0.0100 0.985 0.0107 +MH0 CBB H18 SINGLE n 1.092 0.0100 0.975 0.0134 +MH0 CBB H19 SINGLE n 1.092 0.0100 0.975 0.0134 +MH0 CBB H20 SINGLE n 1.092 0.0100 0.975 0.0134 +MH0 CMC H21 SINGLE n 1.092 0.0100 0.971 0.0135 +MH0 CMC H22 SINGLE n 1.092 0.0100 0.971 0.0135 +MH0 CMC H23 SINGLE n 1.092 0.0100 0.971 0.0135 +MH0 CAC H24 SINGLE n 1.092 0.0100 0.985 0.0107 +MH0 CAC H25 SINGLE n 1.092 0.0100 0.985 0.0107 +MH0 CBC H26 SINGLE n 1.092 0.0100 0.975 0.0134 +MH0 CBC H27 SINGLE n 1.092 0.0100 0.975 0.0134 +MH0 CBC H28 SINGLE n 1.092 0.0100 0.975 0.0134 +MH0 CMD H29 SINGLE n 1.092 0.0100 0.971 0.0135 +MH0 CMD H30 SINGLE n 1.092 0.0100 0.971 0.0135 +MH0 CMD H31 SINGLE n 1.092 0.0100 0.971 0.0135 +MH0 CAD H32 SINGLE n 1.092 0.0100 0.983 0.0149 +MH0 CAD H33 SINGLE n 1.092 0.0100 0.983 0.0149 +MH0 CBD H34 SINGLE n 1.092 0.0100 0.985 0.0125 +MH0 CBD H35 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -202,164 +281,162 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MH0 C1A CHA C4D 124.711 1.50 -MH0 C1A CHA H1 117.644 0.74 -MH0 C4D CHA H1 117.644 0.74 -MH0 C1B CHB C4A 124.711 1.50 -MH0 C1B CHB H2 117.644 0.74 -MH0 C4A CHB H2 117.644 0.74 -MH0 C4B CHC C1C 124.711 1.50 -MH0 C4B CHC H3 117.644 0.74 -MH0 C1C CHC H3 117.644 0.74 -MH0 C4C CHD C1D 124.711 1.50 -MH0 C4C CHD H4 117.644 0.74 -MH0 C1D CHD H4 117.644 0.74 -MH0 NA C1A C2A 109.854 0.74 -MH0 NA C1A CHA 120.386 0.83 -MH0 C2A C1A CHA 129.760 1.03 -MH0 C3A C2A C1A 105.664 2.79 -MH0 C3A C2A CAA 128.778 0.89 -MH0 C1A C2A CAA 125.558 0.97 -MH0 C4A C3A CMA 125.896 1.61 -MH0 C4A C3A C2A 108.072 1.88 -MH0 CMA C3A C2A 126.032 2.46 -MH0 CHB C4A NA 120.386 0.83 -MH0 CHB C4A C3A 129.760 2.29 -MH0 NA C4A C3A 109.854 0.74 -MH0 C3A CMA H5 109.504 0.31 -MH0 C3A CMA H6 109.504 0.31 -MH0 C3A CMA H7 109.504 0.31 -MH0 H5 CMA H6 109.268 1.46 -MH0 H5 CMA H7 109.268 1.46 -MH0 H6 CMA H7 109.268 1.46 -MH0 C2A CAA CBA 113.577 0.19 -MH0 C2A CAA H8 108.929 0.59 -MH0 C2A CAA H9 108.929 0.59 -MH0 CBA CAA H8 109.002 1.44 -MH0 CBA CAA H9 109.002 1.44 -MH0 H8 CAA H9 107.813 0.92 -MH0 CAA CBA CGA 113.874 1.88 -MH0 CAA CBA H10 108.801 1.64 -MH0 CAA CBA H11 108.801 1.64 -MH0 CGA CBA H10 108.528 0.87 -MH0 CGA CBA H11 108.528 0.87 -MH0 H10 CBA H11 107.724 1.61 -MH0 CBA CGA O1A 123.754 1.42 -MH0 CBA CGA O2A 113.315 1.57 -MH0 O1A CGA O2A 122.931 1.34 -MH0 CGA O2A H12 110.447 3.00 -MH0 C2B C1B NB 109.854 0.74 -MH0 C2B C1B CHB 129.760 2.29 -MH0 NB C1B CHB 120.386 0.83 -MH0 CMB C2B C3B 126.032 2.46 -MH0 CMB C2B C1B 125.896 1.61 -MH0 C3B C2B C1B 108.072 1.88 -MH0 CAB C3B C2B 128.256 2.02 -MH0 CAB C3B C4B 126.080 2.38 -MH0 C2B C3B C4B 105.664 2.79 -MH0 C3B C4B CHC 129.760 1.03 -MH0 C3B C4B NB 109.854 0.74 -MH0 CHC C4B NB 120.386 0.83 -MH0 C2B CMB H13 109.504 0.31 -MH0 C2B CMB H14 109.504 0.31 -MH0 C2B CMB H15 109.504 0.31 -MH0 H13 CMB H14 109.268 1.46 -MH0 H13 CMB H15 109.268 1.46 -MH0 H14 CMB H15 109.268 1.46 -MH0 CBB CAB C3B 112.693 1.40 -MH0 CBB CAB H16 108.933 1.31 -MH0 CBB CAB H17 108.933 1.31 -MH0 C3B CAB H16 109.320 1.72 -MH0 C3B CAB H17 109.320 1.72 -MH0 H16 CAB H17 107.576 1.91 -MH0 CAB CBB H18 109.564 1.54 -MH0 CAB CBB H19 109.564 1.54 -MH0 CAB CBB H20 109.564 1.54 -MH0 H18 CBB H19 109.338 1.56 -MH0 H18 CBB H20 109.338 1.56 -MH0 H19 CBB H20 109.338 1.56 -MH0 CHC C1C C2C 129.760 2.29 -MH0 CHC C1C NC 120.386 0.83 -MH0 C2C C1C NC 109.854 0.74 -MH0 CMC C2C C1C 125.896 1.61 -MH0 CMC C2C C3C 126.032 2.46 -MH0 C1C C2C C3C 108.072 1.88 -MH0 C2C C3C C4C 105.664 2.79 -MH0 C2C C3C CAC 128.256 2.02 -MH0 C4C C3C CAC 126.080 2.38 -MH0 NC C4C C3C 109.854 0.74 -MH0 NC C4C CHD 120.386 0.83 -MH0 C3C C4C CHD 129.760 1.03 -MH0 C2C CMC H21 109.504 0.31 -MH0 C2C CMC H22 109.504 0.31 -MH0 C2C CMC H23 109.504 0.31 -MH0 H21 CMC H22 109.268 1.46 -MH0 H21 CMC H23 109.268 1.46 -MH0 H22 CMC H23 109.268 1.46 -MH0 CBC CAC C3C 112.693 1.40 -MH0 CBC CAC H24 108.933 1.31 -MH0 CBC CAC H25 108.933 1.31 -MH0 C3C CAC H24 109.320 1.72 -MH0 C3C CAC H25 109.320 1.72 -MH0 H24 CAC H25 107.576 1.91 -MH0 CAC CBC H26 109.564 1.54 -MH0 CAC CBC H27 109.564 1.54 -MH0 CAC CBC H28 109.564 1.54 -MH0 H26 CBC H27 109.338 1.56 -MH0 H26 CBC H28 109.338 1.56 -MH0 H27 CBC H28 109.338 1.56 -MH0 CHD C1D ND 120.386 0.83 -MH0 CHD C1D C2D 129.760 2.29 -MH0 ND C1D C2D 109.854 0.74 -MH0 C1D C2D CMD 125.896 1.61 -MH0 C1D C2D C3D 108.072 1.88 -MH0 CMD C2D C3D 126.032 2.46 -MH0 C4D C3D C2D 105.664 2.79 -MH0 C4D C3D CAD 125.558 0.97 -MH0 C2D C3D CAD 128.778 0.89 -MH0 ND C4D CHA 120.386 0.83 -MH0 ND C4D C3D 109.854 0.74 -MH0 CHA C4D C3D 129.760 1.03 -MH0 C2D CMD H29 109.504 0.31 -MH0 C2D CMD H30 109.504 0.31 -MH0 C2D CMD H31 109.504 0.31 -MH0 H29 CMD H30 109.268 1.46 -MH0 H29 CMD H31 109.268 1.46 -MH0 H30 CMD H31 109.268 1.46 -MH0 C3D CAD CBD 113.577 0.19 -MH0 C3D CAD H32 108.929 0.59 -MH0 C3D CAD H33 108.929 0.59 -MH0 CBD CAD H32 109.002 1.44 -MH0 CBD CAD H33 109.002 1.44 -MH0 H32 CAD H33 107.813 0.92 -MH0 CAD CBD CGD 113.874 1.88 -MH0 CAD CBD H34 108.801 1.64 -MH0 CAD CBD H35 108.801 1.64 -MH0 CGD CBD H34 108.528 0.87 -MH0 CGD CBD H35 108.528 0.87 -MH0 H34 CBD H35 107.724 1.61 -MH0 CBD CGD O2D 123.754 1.42 -MH0 CBD CGD O1D 113.315 1.57 -MH0 O2D CGD O1D 122.931 1.34 -MH0 CGD O1D H36 110.447 3.00 -MH0 FE NA C4A 118.172 3.00 -MH0 FE NA C1A 118.172 3.00 -MH0 C4A NA C1A 106.556 0.24 -MH0 C4B NB C1B 106.556 0.24 -MH0 C4B NB FE 118.172 3.00 -MH0 C1B NB FE 118.172 3.00 -MH0 C1C NC FE 118.172 3.00 -MH0 C1C NC C4C 106.556 0.24 -MH0 FE NC C4C 118.172 3.00 -MH0 FE ND C1D 118.172 3.00 -MH0 FE ND C4D 118.172 3.00 -MH0 C1D ND C4D 106.556 0.24 -MH0 NB FE NC 90.000 3.00 -MH0 NB FE NA 90.000 3.00 -MH0 NB FE ND 180.000 3.00 -MH0 NC FE NA 180.000 3.00 -MH0 NC FE ND 90.000 3.00 -MH0 NA FE ND 90.000 3.00 +MH0 FE NB C4B 127.3755 5.0 +MH0 FE NB C1B 127.3755 5.0 +MH0 FE NC C1C 127.3755 5.0 +MH0 FE NC C4C 127.3755 5.0 +MH0 FE NA C4A 127.3755 5.0 +MH0 FE NA C1A 127.3755 5.0 +MH0 FE ND C1D 127.3755 5.0 +MH0 FE ND C4D 127.3755 5.0 +MH0 C1A CHA C4D 124.237 3.00 +MH0 C1A CHA H1 117.882 3.00 +MH0 C4D CHA H1 117.882 3.00 +MH0 C1B CHB C4A 124.237 3.00 +MH0 C1B CHB H2 117.882 3.00 +MH0 C4A CHB H2 117.882 3.00 +MH0 C4B CHC C1C 124.237 3.00 +MH0 C4B CHC H3 117.882 3.00 +MH0 C1C CHC H3 117.882 3.00 +MH0 C4C CHD C1D 124.237 3.00 +MH0 C4C CHD H4 117.882 3.00 +MH0 C1D CHD H4 117.882 3.00 +MH0 NA C1A C2A 108.743 1.50 +MH0 NA C1A CHA 122.751 3.00 +MH0 C2A C1A CHA 128.506 3.00 +MH0 C3A C2A C1A 108.632 3.00 +MH0 C3A C2A CAA 125.990 1.50 +MH0 C1A C2A CAA 125.377 3.00 +MH0 C4A C3A CMA 126.624 1.50 +MH0 C4A C3A C2A 108.632 3.00 +MH0 CMA C3A C2A 124.744 3.00 +MH0 CHB C4A NA 122.751 3.00 +MH0 CHB C4A C3A 128.506 3.00 +MH0 NA C4A C3A 108.743 1.50 +MH0 C3A CMA H5 109.572 1.50 +MH0 C3A CMA H6 109.572 1.50 +MH0 C3A CMA H7 109.572 1.50 +MH0 H5 CMA H6 109.322 1.87 +MH0 H5 CMA H7 109.322 1.87 +MH0 H6 CMA H7 109.322 1.87 +MH0 C2A CAA CBA 113.932 3.00 +MH0 C2A CAA H8 109.001 1.50 +MH0 C2A CAA H9 109.001 1.50 +MH0 CBA CAA H8 108.631 1.50 +MH0 CBA CAA H9 108.631 1.50 +MH0 H8 CAA H9 107.419 2.31 +MH0 CAA CBA CGA 114.716 3.00 +MH0 CAA CBA H10 108.790 1.50 +MH0 CAA CBA H11 108.790 1.50 +MH0 CGA CBA H10 108.586 1.50 +MH0 CGA CBA H11 108.586 1.50 +MH0 H10 CBA H11 107.505 1.50 +MH0 CBA CGA O1A 117.968 3.00 +MH0 CBA CGA O2A 117.968 3.00 +MH0 O1A CGA O2A 124.063 1.82 +MH0 C2B C1B NB 108.743 1.50 +MH0 C2B C1B CHB 128.506 3.00 +MH0 NB C1B CHB 122.751 3.00 +MH0 CMB C2B C3B 124.744 3.00 +MH0 CMB C2B C1B 126.624 1.50 +MH0 C3B C2B C1B 108.632 3.00 +MH0 CAB C3B C2B 125.891 1.50 +MH0 CAB C3B C4B 125.476 3.00 +MH0 C2B C3B C4B 108.632 3.00 +MH0 C3B C4B CHC 128.506 3.00 +MH0 C3B C4B NB 108.743 1.50 +MH0 CHC C4B NB 122.751 3.00 +MH0 C2B CMB H13 109.572 1.50 +MH0 C2B CMB H14 109.572 1.50 +MH0 C2B CMB H15 109.572 1.50 +MH0 H13 CMB H14 109.322 1.87 +MH0 H13 CMB H15 109.322 1.87 +MH0 H14 CMB H15 109.322 1.87 +MH0 CBB CAB C3B 112.705 1.50 +MH0 CBB CAB H16 108.996 1.50 +MH0 CBB CAB H17 108.996 1.50 +MH0 C3B CAB H16 109.068 1.50 +MH0 C3B CAB H17 109.068 1.50 +MH0 H16 CAB H17 107.849 1.50 +MH0 CAB CBB H18 109.532 1.50 +MH0 CAB CBB H19 109.532 1.50 +MH0 CAB CBB H20 109.532 1.50 +MH0 H18 CBB H19 109.323 2.47 +MH0 H18 CBB H20 109.323 2.47 +MH0 H19 CBB H20 109.323 2.47 +MH0 CHC C1C C2C 128.506 3.00 +MH0 CHC C1C NC 122.751 3.00 +MH0 C2C C1C NC 108.743 1.50 +MH0 CMC C2C C1C 126.624 1.50 +MH0 CMC C2C C3C 124.744 3.00 +MH0 C1C C2C C3C 108.632 3.00 +MH0 C2C C3C C4C 108.632 3.00 +MH0 C2C C3C CAC 125.891 1.50 +MH0 C4C C3C CAC 125.476 3.00 +MH0 NC C4C C3C 108.743 1.50 +MH0 NC C4C CHD 122.751 3.00 +MH0 C3C C4C CHD 128.506 3.00 +MH0 C2C CMC H21 109.572 1.50 +MH0 C2C CMC H22 109.572 1.50 +MH0 C2C CMC H23 109.572 1.50 +MH0 H21 CMC H22 109.322 1.87 +MH0 H21 CMC H23 109.322 1.87 +MH0 H22 CMC H23 109.322 1.87 +MH0 CBC CAC C3C 112.705 1.50 +MH0 CBC CAC H24 108.996 1.50 +MH0 CBC CAC H25 108.996 1.50 +MH0 C3C CAC H24 109.068 1.50 +MH0 C3C CAC H25 109.068 1.50 +MH0 H24 CAC H25 107.849 1.50 +MH0 CAC CBC H26 109.532 1.50 +MH0 CAC CBC H27 109.532 1.50 +MH0 CAC CBC H28 109.532 1.50 +MH0 H26 CBC H27 109.323 2.47 +MH0 H26 CBC H28 109.323 2.47 +MH0 H27 CBC H28 109.323 2.47 +MH0 CHD C1D ND 122.751 3.00 +MH0 CHD C1D C2D 128.506 3.00 +MH0 ND C1D C2D 108.743 1.50 +MH0 C1D C2D CMD 126.624 1.50 +MH0 C1D C2D C3D 108.632 3.00 +MH0 CMD C2D C3D 124.744 3.00 +MH0 C4D C3D C2D 108.632 3.00 +MH0 C4D C3D CAD 125.377 3.00 +MH0 C2D C3D CAD 125.990 1.50 +MH0 ND C4D CHA 122.751 3.00 +MH0 ND C4D C3D 108.743 1.50 +MH0 CHA C4D C3D 128.506 3.00 +MH0 C2D CMD H29 109.572 1.50 +MH0 C2D CMD H30 109.572 1.50 +MH0 C2D CMD H31 109.572 1.50 +MH0 H29 CMD H30 109.322 1.87 +MH0 H29 CMD H31 109.322 1.87 +MH0 H30 CMD H31 109.322 1.87 +MH0 C3D CAD CBD 113.932 3.00 +MH0 C3D CAD H32 109.001 1.50 +MH0 C3D CAD H33 109.001 1.50 +MH0 CBD CAD H32 108.631 1.50 +MH0 CBD CAD H33 108.631 1.50 +MH0 H32 CAD H33 107.419 2.31 +MH0 CAD CBD CGD 114.716 3.00 +MH0 CAD CBD H34 108.790 1.50 +MH0 CAD CBD H35 108.790 1.50 +MH0 CGD CBD H34 108.586 1.50 +MH0 CGD CBD H35 108.586 1.50 +MH0 H34 CBD H35 107.505 1.50 +MH0 CBD CGD O2D 117.968 3.00 +MH0 CBD CGD O1D 117.968 3.00 +MH0 O2D CGD O1D 124.063 1.82 +MH0 C4A NA C1A 105.249 3.00 +MH0 C4B NB C1B 105.249 3.00 +MH0 C1C NC C4C 105.249 3.00 +MH0 C1D ND C4D 105.249 3.00 +MH0 NC FE ND 89.77 6.92 +MH0 NC FE NB 89.77 6.92 +MH0 NC FE NA 172.48 12.51 +MH0 ND FE NB 172.48 12.51 +MH0 ND FE NA 89.77 6.92 +MH0 NB FE NA 89.77 6.92 loop_ _chem_comp_tor.comp_id @@ -371,321 +448,164 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MH0 P_sp2_sp2_1 C2A C1A NA C4A 0.000 10.00 2 -MH0 sp2_sp2_1 C2A C1A NA FE 180.000 5.00 2 -MH0 P_sp2_sp2_2 CHA C1A NA C4A 180.000 10.00 2 -MH0 sp2_sp2_2 CHA C1A NA FE 0.000 5.00 2 -MH0 sp2_sp2_3 CHB C4A NA FE 0.000 5.00 2 -MH0 P_sp2_sp2_3 CHB C4A NA C1A 180.000 10.00 2 -MH0 sp2_sp2_4 C3A C4A NA FE 180.000 5.00 2 -MH0 P_sp2_sp2_4 C3A C4A NA C1A 0.000 10.00 2 -MH0 P_sp2_sp2_5 C2A C3A C4A NA 0.000 10.00 2 -MH0 P_sp2_sp2_6 C2A C3A C4A CHB 180.000 10.00 2 -MH0 P_sp2_sp2_7 CMA C3A C4A NA 180.000 10.00 2 -MH0 P_sp2_sp2_8 CMA C3A C4A CHB 0.000 10.00 2 -MH0 P_sp2_sp2_9 C1A C2A C3A C4A 0.000 10.00 2 -MH0 P_sp2_sp2_10 C1A C2A C3A CMA 180.000 10.00 2 -MH0 P_sp2_sp2_11 CAA C2A C3A C4A 180.000 10.00 2 -MH0 P_sp2_sp2_12 CAA C2A C3A CMA 0.000 10.00 2 -MH0 sp2_sp2_5 NA C1A CHA C4D 0.000 5.00 2 -MH0 sp2_sp2_6 NA C1A CHA H1 180.000 5.00 2 -MH0 sp2_sp2_7 C2A C1A CHA C4D 180.000 5.00 2 -MH0 sp2_sp2_8 C2A C1A CHA H1 0.000 5.00 2 -MH0 P_sp2_sp2_13 C2A C1A NA C4A 0.000 10.00 2 -MH0 sp2_sp2_9 C2A C1A NA FE 180.000 5.00 2 -MH0 P_sp2_sp2_14 CHA C1A NA C4A 180.000 10.00 2 -MH0 sp2_sp2_10 CHA C1A NA FE 0.000 5.00 2 -MH0 other_tor_1 NB FE NA C4A 0.000 10.00 1 -MH0 other_tor_2 NB FE NA C1A 180.000 10.00 1 -MH0 other_tor_3 NB FE ND C1D 90.000 10.00 1 -MH0 other_tor_4 NB FE ND C4D -90.000 10.00 1 -MH0 sp2_sp2_11 CHA C4D ND FE 0.000 5.00 2 -MH0 P_sp2_sp2_15 CHA C4D ND C1D 180.000 10.00 2 -MH0 sp2_sp2_12 C3D C4D ND FE 180.000 5.00 2 -MH0 P_sp2_sp2_16 C3D C4D ND C1D 0.000 10.00 2 -MH0 P_sp2_sp2_17 NB C1B C2B C3B 0.000 10.00 2 -MH0 P_sp2_sp2_18 NB C1B C2B CMB 180.000 10.00 2 -MH0 P_sp2_sp2_19 CHB C1B C2B C3B 180.000 10.00 2 -MH0 P_sp2_sp2_20 CHB C1B C2B CMB 0.000 10.00 2 -MH0 P_sp2_sp2_21 C1B C2B C3B C4B 0.000 10.00 2 -MH0 P_sp2_sp2_22 C1B C2B C3B CAB 180.000 10.00 2 -MH0 P_sp2_sp2_23 CMB C2B C3B C4B 180.000 10.00 2 -MH0 P_sp2_sp2_24 CMB C2B C3B CAB 0.000 10.00 2 -MH0 P_sp2_sp2_25 C2B C3B C4B NB 0.000 10.00 2 -MH0 P_sp2_sp2_26 C2B C3B C4B CHC 180.000 10.00 2 -MH0 P_sp2_sp2_27 CAB C3B C4B NB 180.000 10.00 2 -MH0 P_sp2_sp2_28 CAB C3B C4B CHC 0.000 10.00 2 -MH0 P_sp2_sp2_29 C3B C4B NB C1B 0.000 10.00 2 -MH0 sp2_sp2_13 C3B C4B NB FE 180.000 5.00 2 -MH0 P_sp2_sp2_30 CHC C4B NB C1B 180.000 10.00 2 -MH0 sp2_sp2_14 CHC C4B NB FE 0.000 5.00 2 -MH0 sp2_sp2_15 NB C1B CHB C4A 0.000 5.00 2 -MH0 sp2_sp2_16 NB C1B CHB H2 180.000 5.00 2 -MH0 sp2_sp2_17 C2B C1B CHB C4A 180.000 5.00 2 -MH0 sp2_sp2_18 C2B C1B CHB H2 0.000 5.00 2 -MH0 P_sp2_sp2_31 C2B C1B NB C4B 0.000 10.00 2 -MH0 sp2_sp2_19 C2B C1B NB FE 180.000 5.00 2 -MH0 P_sp2_sp2_32 CHB C1B NB C4B 180.000 10.00 2 -MH0 sp2_sp2_20 CHB C1B NB FE 0.000 5.00 2 -MH0 other_tor_5 NC FE NB C4B 0.000 10.00 1 -MH0 other_tor_6 NC FE NB C1B 180.000 10.00 1 -MH0 other_tor_7 NB FE NA C4A 0.000 10.00 1 -MH0 other_tor_8 NB FE NA C1A 180.000 10.00 1 -MH0 sp2_sp2_21 CHB C4A NA FE 0.000 5.00 2 -MH0 P_sp2_sp2_33 CHB C4A NA C1A 180.000 10.00 2 -MH0 sp2_sp2_22 C3A C4A NA FE 180.000 5.00 2 -MH0 P_sp2_sp2_34 C3A C4A NA C1A 0.000 10.00 2 -MH0 P_sp2_sp2_35 NC C1C C2C C3C 0.000 10.00 2 -MH0 P_sp2_sp2_36 NC C1C C2C CMC 180.000 10.00 2 -MH0 P_sp2_sp2_37 CHC C1C C2C C3C 180.000 10.00 2 -MH0 P_sp2_sp2_38 CHC C1C C2C CMC 0.000 10.00 2 -MH0 P_sp2_sp2_39 C1C C2C C3C C4C 0.000 10.00 2 -MH0 P_sp2_sp2_40 C1C C2C C3C CAC 180.000 10.00 2 -MH0 P_sp2_sp2_41 CMC C2C C3C C4C 180.000 10.00 2 -MH0 P_sp2_sp2_42 CMC C2C C3C CAC 0.000 10.00 2 -MH0 P_sp2_sp2_43 C2C C3C C4C NC 0.000 10.00 2 -MH0 P_sp2_sp2_44 C2C C3C C4C CHD 180.000 10.00 2 -MH0 P_sp2_sp2_45 CAC C3C C4C NC 180.000 10.00 2 -MH0 P_sp2_sp2_46 CAC C3C C4C CHD 0.000 10.00 2 -MH0 P_sp2_sp2_47 C3C C4C NC C1C 0.000 10.00 2 -MH0 sp2_sp2_23 C3C C4C NC FE 180.000 5.00 2 -MH0 P_sp2_sp2_48 CHD C4C NC C1C 180.000 10.00 2 -MH0 sp2_sp2_24 CHD C4C NC FE 0.000 5.00 2 -MH0 sp2_sp2_25 NB C4B CHC C1C 0.000 5.00 2 -MH0 sp2_sp2_26 NB C4B CHC H3 180.000 5.00 2 -MH0 sp2_sp2_27 C3B C4B CHC C1C 180.000 5.00 2 -MH0 sp2_sp2_28 C3B C4B CHC H3 0.000 5.00 2 -MH0 P_sp2_sp2_49 C3B C4B NB C1B 0.000 10.00 2 -MH0 sp2_sp2_29 C3B C4B NB FE 180.000 5.00 2 -MH0 P_sp2_sp2_50 CHC C4B NB C1B 180.000 10.00 2 -MH0 sp2_sp2_30 CHC C4B NB FE 0.000 5.00 2 -MH0 other_tor_9 NC FE NB C4B 0.000 10.00 1 -MH0 other_tor_10 NC FE NB C1B 180.000 10.00 1 -MH0 other_tor_11 NB FE NC C1C 0.000 10.00 1 -MH0 other_tor_12 NB FE NC C4C 180.000 10.00 1 -MH0 sp2_sp2_31 CHC C1C NC FE 0.000 5.00 2 -MH0 P_sp2_sp2_51 CHC C1C NC C4C 180.000 10.00 2 -MH0 sp2_sp2_32 C2C C1C NC FE 180.000 5.00 2 -MH0 P_sp2_sp2_52 C2C C1C NC C4C 0.000 10.00 2 -MH0 sp2_sp2_33 CHD C1D ND FE 0.000 5.00 2 -MH0 P_sp2_sp2_53 CHD C1D ND C4D 180.000 10.00 2 -MH0 sp2_sp2_34 C2D C1D ND FE 180.000 5.00 2 -MH0 P_sp2_sp2_54 C2D C1D ND C4D 0.000 10.00 2 -MH0 sp2_sp2_35 CHA C4D ND FE 0.000 5.00 2 -MH0 P_sp2_sp2_55 CHA C4D ND C1D 180.000 10.00 2 -MH0 sp2_sp2_36 C3D C4D ND FE 180.000 5.00 2 -MH0 P_sp2_sp2_56 C3D C4D ND C1D 0.000 10.00 2 -MH0 P_sp2_sp2_57 C2D C3D C4D ND 0.000 10.00 2 -MH0 P_sp2_sp2_58 C2D C3D C4D CHA 180.000 10.00 2 -MH0 P_sp2_sp2_59 CAD C3D C4D ND 180.000 10.00 2 -MH0 P_sp2_sp2_60 CAD C3D C4D CHA 0.000 10.00 2 -MH0 P_sp2_sp2_61 C1D C2D C3D C4D 0.000 10.00 2 -MH0 P_sp2_sp2_62 C1D C2D C3D CAD 180.000 10.00 2 -MH0 P_sp2_sp2_63 CMD C2D C3D C4D 180.000 10.00 2 -MH0 P_sp2_sp2_64 CMD C2D C3D CAD 0.000 10.00 2 -MH0 sp2_sp2_37 NC C4C CHD C1D 0.000 5.00 2 -MH0 sp2_sp2_38 NC C4C CHD H4 180.000 5.00 2 -MH0 sp2_sp2_39 C3C C4C CHD C1D 180.000 5.00 2 -MH0 sp2_sp2_40 C3C C4C CHD H4 0.000 5.00 2 -MH0 P_sp2_sp2_65 C3C C4C NC C1C 0.000 10.00 2 -MH0 sp2_sp2_41 C3C C4C NC FE 180.000 5.00 2 -MH0 P_sp2_sp2_66 CHD C4C NC C1C 180.000 10.00 2 -MH0 sp2_sp2_42 CHD C4C NC FE 0.000 5.00 2 -MH0 other_tor_13 NB FE NC C1C 0.000 10.00 1 -MH0 other_tor_14 NB FE NC C4C 180.000 10.00 1 -MH0 other_tor_15 NB FE ND C1D 90.000 10.00 1 -MH0 other_tor_16 NB FE ND C4D -90.000 10.00 1 -MH0 sp2_sp2_43 CHD C1D ND FE 0.000 5.00 2 -MH0 P_sp2_sp2_67 CHD C1D ND C4D 180.000 10.00 2 -MH0 sp2_sp2_44 C2D C1D ND FE 180.000 5.00 2 -MH0 P_sp2_sp2_68 C2D C1D ND C4D 0.000 10.00 2 -MH0 sp3_sp3_1 C3B CAB CBB H18 180.000 10.00 3 -MH0 sp3_sp3_2 C3B CAB CBB H19 -60.000 10.00 3 -MH0 sp3_sp3_3 C3B CAB CBB H20 60.000 10.00 3 -MH0 sp3_sp3_4 H16 CAB CBB H18 60.000 10.00 3 -MH0 sp3_sp3_5 H16 CAB CBB H19 180.000 10.00 3 -MH0 sp3_sp3_6 H16 CAB CBB H20 -60.000 10.00 3 -MH0 sp3_sp3_7 H17 CAB CBB H18 -60.000 10.00 3 -MH0 sp3_sp3_8 H17 CAB CBB H19 60.000 10.00 3 -MH0 sp3_sp3_9 H17 CAB CBB H20 180.000 10.00 3 -MH0 sp2_sp3_1 C2B C3B CAB H16 150.000 10.00 6 -MH0 sp2_sp3_2 C2B C3B CAB CBB -90.000 10.00 6 -MH0 sp2_sp3_3 C2B C3B CAB H17 30.000 10.00 6 -MH0 sp2_sp3_4 C4B C3B CAB H16 -30.000 10.00 6 -MH0 sp2_sp3_5 C4B C3B CAB CBB 90.000 10.00 6 -MH0 sp2_sp3_6 C4B C3B CAB H17 -150.000 10.00 6 -MH0 sp2_sp3_7 C3B C2B CMB H13 150.000 10.00 6 -MH0 sp2_sp3_8 C3B C2B CMB H14 -90.000 10.00 6 -MH0 sp2_sp3_9 C3B C2B CMB H15 30.000 10.00 6 -MH0 sp2_sp3_10 C1B C2B CMB H13 -30.000 10.00 6 -MH0 sp2_sp3_11 C1B C2B CMB H14 90.000 10.00 6 -MH0 sp2_sp3_12 C1B C2B CMB H15 -150.000 10.00 6 -MH0 sp2_sp2_45 NC C1C CHC C4B 0.000 5.00 2 -MH0 sp2_sp2_46 NC C1C CHC H3 180.000 5.00 2 -MH0 sp2_sp2_47 C2C C1C CHC C4B 180.000 5.00 2 -MH0 sp2_sp2_48 C2C C1C CHC H3 0.000 5.00 2 -MH0 sp2_sp3_13 C1C C2C CMC H21 150.000 10.00 6 -MH0 sp2_sp3_14 C1C C2C CMC H22 -90.000 10.00 6 -MH0 sp2_sp3_15 C1C C2C CMC H23 30.000 10.00 6 -MH0 sp2_sp3_16 C3C C2C CMC H21 -30.000 10.00 6 -MH0 sp2_sp3_17 C3C C2C CMC H22 90.000 10.00 6 -MH0 sp2_sp3_18 C3C C2C CMC H23 -150.000 10.00 6 -MH0 sp3_sp3_10 C3C CAC CBC H26 180.000 10.00 3 -MH0 sp3_sp3_11 C3C CAC CBC H27 -60.000 10.00 3 -MH0 sp3_sp3_12 C3C CAC CBC H28 60.000 10.00 3 -MH0 sp3_sp3_13 H24 CAC CBC H26 60.000 10.00 3 -MH0 sp3_sp3_14 H24 CAC CBC H27 180.000 10.00 3 -MH0 sp3_sp3_15 H24 CAC CBC H28 -60.000 10.00 3 -MH0 sp3_sp3_16 H25 CAC CBC H26 -60.000 10.00 3 -MH0 sp3_sp3_17 H25 CAC CBC H27 60.000 10.00 3 -MH0 sp3_sp3_18 H25 CAC CBC H28 180.000 10.00 3 -MH0 sp2_sp2_49 NA C4A CHB C1B 0.000 5.00 2 -MH0 sp2_sp2_50 NA C4A CHB H2 180.000 5.00 2 -MH0 sp2_sp2_51 C3A C4A CHB C1B 180.000 5.00 2 -MH0 sp2_sp2_52 C3A C4A CHB H2 0.000 5.00 2 -MH0 sp2_sp3_19 C2C C3C CAC H24 150.000 10.00 6 -MH0 sp2_sp3_20 C2C C3C CAC CBC -90.000 10.00 6 -MH0 sp2_sp3_21 C2C C3C CAC H25 30.000 10.00 6 -MH0 sp2_sp3_22 C4C C3C CAC H24 -30.000 10.00 6 -MH0 sp2_sp3_23 C4C C3C CAC CBC 90.000 10.00 6 -MH0 sp2_sp3_24 C4C C3C CAC H25 -150.000 10.00 6 -MH0 sp2_sp2_53 ND C1D CHD C4C 0.000 5.00 2 -MH0 sp2_sp2_54 ND C1D CHD H4 180.000 5.00 2 -MH0 sp2_sp2_55 C2D C1D CHD C4C 180.000 5.00 2 -MH0 sp2_sp2_56 C2D C1D CHD H4 0.000 5.00 2 -MH0 sp2_sp3_25 C4A C3A CMA H5 150.000 10.00 6 -MH0 sp2_sp3_26 C4A C3A CMA H6 -90.000 10.00 6 -MH0 sp2_sp3_27 C4A C3A CMA H7 30.000 10.00 6 -MH0 sp2_sp3_28 C2A C3A CMA H5 -30.000 10.00 6 -MH0 sp2_sp3_29 C2A C3A CMA H6 90.000 10.00 6 -MH0 sp2_sp3_30 C2A C3A CMA H7 -150.000 10.00 6 -MH0 P_sp2_sp2_69 ND C1D C2D C3D 0.000 10.00 2 -MH0 P_sp2_sp2_70 ND C1D C2D CMD 180.000 10.00 2 -MH0 P_sp2_sp2_71 CHD C1D C2D C3D 180.000 10.00 2 -MH0 P_sp2_sp2_72 CHD C1D C2D CMD 0.000 10.00 2 -MH0 P_sp2_sp2_73 NA C1A C2A C3A 0.000 10.00 2 -MH0 P_sp2_sp2_74 NA C1A C2A CAA 180.000 10.00 2 -MH0 P_sp2_sp2_75 CHA C1A C2A C3A 180.000 10.00 2 -MH0 P_sp2_sp2_76 CHA C1A C2A CAA 0.000 10.00 2 -MH0 sp2_sp3_31 C3A C2A CAA H8 150.000 10.00 6 -MH0 sp2_sp3_32 C3A C2A CAA CBA -90.000 10.00 6 -MH0 sp2_sp3_33 C3A C2A CAA H9 30.000 10.00 6 -MH0 sp2_sp3_34 C1A C2A CAA H8 -30.000 10.00 6 -MH0 sp2_sp3_35 C1A C2A CAA CBA 90.000 10.00 6 -MH0 sp2_sp3_36 C1A C2A CAA H9 -150.000 10.00 6 -MH0 sp2_sp2_57 ND C4D CHA C1A 0.000 5.00 2 -MH0 sp2_sp2_58 ND C4D CHA H1 180.000 5.00 2 -MH0 sp2_sp2_59 C3D C4D CHA C1A 180.000 5.00 2 -MH0 sp2_sp2_60 C3D C4D CHA H1 0.000 5.00 2 -MH0 sp2_sp3_37 C1D C2D CMD H29 150.000 10.00 6 -MH0 sp2_sp3_38 C1D C2D CMD H30 -90.000 10.00 6 -MH0 sp2_sp3_39 C1D C2D CMD H31 30.000 10.00 6 -MH0 sp2_sp3_40 C3D C2D CMD H29 -30.000 10.00 6 -MH0 sp2_sp3_41 C3D C2D CMD H30 90.000 10.00 6 -MH0 sp2_sp3_42 C3D C2D CMD H31 -150.000 10.00 6 -MH0 sp2_sp3_43 C4D C3D CAD H32 150.000 10.00 6 -MH0 sp2_sp3_44 C4D C3D CAD CBD -90.000 10.00 6 -MH0 sp2_sp3_45 C4D C3D CAD H33 30.000 10.00 6 -MH0 sp2_sp3_46 C2D C3D CAD H32 -30.000 10.00 6 -MH0 sp2_sp3_47 C2D C3D CAD CBD 90.000 10.00 6 -MH0 sp2_sp3_48 C2D C3D CAD H33 -150.000 10.00 6 -MH0 sp3_sp3_19 C2A CAA CBA CGA 180.000 10.00 3 -MH0 sp3_sp3_20 C2A CAA CBA H10 -60.000 10.00 3 -MH0 sp3_sp3_21 C2A CAA CBA H11 60.000 10.00 3 -MH0 sp3_sp3_22 H8 CAA CBA CGA 60.000 10.00 3 -MH0 sp3_sp3_23 H8 CAA CBA H10 180.000 10.00 3 -MH0 sp3_sp3_24 H8 CAA CBA H11 -60.000 10.00 3 -MH0 sp3_sp3_25 H9 CAA CBA CGA -60.000 10.00 3 -MH0 sp3_sp3_26 H9 CAA CBA H10 60.000 10.00 3 -MH0 sp3_sp3_27 H9 CAA CBA H11 180.000 10.00 3 -MH0 sp3_sp3_28 C3D CAD CBD CGD 180.000 10.00 3 -MH0 sp3_sp3_29 C3D CAD CBD H34 -60.000 10.00 3 -MH0 sp3_sp3_30 C3D CAD CBD H35 60.000 10.00 3 -MH0 sp3_sp3_31 H32 CAD CBD CGD 60.000 10.00 3 -MH0 sp3_sp3_32 H32 CAD CBD H34 180.000 10.00 3 -MH0 sp3_sp3_33 H32 CAD CBD H35 -60.000 10.00 3 -MH0 sp3_sp3_34 H33 CAD CBD CGD -60.000 10.00 3 -MH0 sp3_sp3_35 H33 CAD CBD H34 60.000 10.00 3 -MH0 sp3_sp3_36 H33 CAD CBD H35 180.000 10.00 3 -MH0 sp2_sp3_49 O1A CGA CBA H10 0.000 10.00 6 -MH0 sp2_sp3_50 O1A CGA CBA CAA 120.000 10.00 6 -MH0 sp2_sp3_51 O1A CGA CBA H11 -120.000 10.00 6 -MH0 sp2_sp3_52 O2A CGA CBA H10 180.000 10.00 6 -MH0 sp2_sp3_53 O2A CGA CBA CAA -60.000 10.00 6 -MH0 sp2_sp3_54 O2A CGA CBA H11 60.000 10.00 6 -MH0 sp2_sp3_55 O2D CGD CBD H34 0.000 10.00 6 -MH0 sp2_sp3_56 O2D CGD CBD CAD 120.000 10.00 6 -MH0 sp2_sp3_57 O2D CGD CBD H35 -120.000 10.00 6 -MH0 sp2_sp3_58 O1D CGD CBD H34 180.000 10.00 6 -MH0 sp2_sp3_59 O1D CGD CBD CAD -60.000 10.00 6 -MH0 sp2_sp3_60 O1D CGD CBD H35 60.000 10.00 6 -MH0 sp2_sp2_61 CBA CGA O2A H12 180.000 5.00 2 -MH0 sp2_sp2_62 O1A CGA O2A H12 0.000 5.00 2 -MH0 sp2_sp2_63 CBD CGD O1D H36 180.000 5.00 2 -MH0 sp2_sp2_64 O2D CGD O1D H36 0.000 5.00 2 +MH0 sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +MH0 sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +MH0 sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +MH0 const_0 CHB C1B C2B CMB 0.000 0.0 1 +MH0 const_1 CHB C1B NB C4B 180.000 0.0 1 +MH0 const_2 CMB C2B C3B CAB 0.000 0.0 1 +MH0 sp2_sp3_2 C3B C2B CMB H13 150.000 20.0 6 +MH0 const_3 CAB C3B C4B CHC 0.000 0.0 1 +MH0 sp2_sp3_3 C2B C3B CAB CBB -90.000 20.0 6 +MH0 const_4 CHC C4B NB C1B 180.000 0.0 1 +MH0 sp3_sp3_1 C3B CAB CBB H18 180.000 10.0 3 +MH0 sp2_sp2_3 C2B C1B CHB C4A 180.000 5.0 2 +MH0 sp2_sp2_4 NA C4A CHB C1B 0.000 5.0 2 +MH0 const_5 CHC C1C C2C CMC 0.000 0.0 1 +MH0 const_6 CHC C1C NC C4C 180.000 0.0 1 +MH0 const_7 CMC C2C C3C CAC 0.000 0.0 1 +MH0 sp2_sp3_4 C1C C2C CMC H21 150.000 20.0 6 +MH0 const_8 CAC C3C C4C CHD 0.000 0.0 1 +MH0 sp2_sp3_5 C2C C3C CAC CBC -90.000 20.0 6 +MH0 const_9 CHD C4C NC C1C 180.000 0.0 1 +MH0 sp3_sp3_2 C3C CAC CBC H26 180.000 10.0 3 +MH0 const_10 CHD C1D C2D CMD 0.000 0.0 1 +MH0 const_11 CHD C1D ND C4D 180.000 0.0 1 +MH0 const_12 CMD C2D C3D CAD 0.000 0.0 1 +MH0 sp2_sp3_6 C1D C2D CMD H29 150.000 20.0 6 +MH0 sp2_sp2_5 C3B C4B CHC C1C 180.000 5.0 2 +MH0 sp2_sp2_6 C2C C1C CHC C4B 180.000 5.0 2 +MH0 const_13 CAD C3D C4D CHA 0.000 0.0 1 +MH0 sp2_sp3_7 C4D C3D CAD CBD -90.000 20.0 6 +MH0 const_14 CHA C4D ND C1D 180.000 0.0 1 +MH0 sp3_sp3_3 C3D CAD CBD CGD 180.000 10.0 3 +MH0 sp2_sp3_8 O2D CGD CBD CAD 120.000 20.0 6 +MH0 sp2_sp2_7 NC C4C CHD C1D 0.000 5.0 2 +MH0 sp2_sp2_8 ND C1D CHD C4C 0.000 5.0 2 +MH0 const_15 CHA C1A NA C4A 180.000 0.0 1 +MH0 const_16 CHA C1A C2A CAA 0.000 0.0 1 +MH0 const_17 CAA C2A C3A CMA 0.000 0.0 1 +MH0 sp2_sp3_9 C3A C2A CAA CBA -90.000 20.0 6 +MH0 const_18 CMA C3A C4A CHB 0.000 0.0 1 +MH0 sp2_sp3_10 C4A C3A CMA H5 150.000 20.0 6 +MH0 const_19 CHB C4A NA C1A 180.000 0.0 1 +MH0 sp3_sp3_4 C2A CAA CBA CGA 180.000 10.0 3 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -MH0 plan-1 C1A 0.020 -MH0 plan-1 C4D 0.020 -MH0 plan-1 CHA 0.020 -MH0 plan-1 H1 0.020 -MH0 plan-2 C1B 0.020 -MH0 plan-2 C4A 0.020 -MH0 plan-2 CHB 0.020 -MH0 plan-2 H2 0.020 -MH0 plan-3 C1C 0.020 -MH0 plan-3 C4B 0.020 -MH0 plan-3 CHC 0.020 -MH0 plan-3 H3 0.020 -MH0 plan-4 C1D 0.020 -MH0 plan-4 C4C 0.020 -MH0 plan-4 CHD 0.020 -MH0 plan-4 H4 0.020 -MH0 plan-5 CBA 0.020 -MH0 plan-5 CGA 0.020 -MH0 plan-5 O1A 0.020 -MH0 plan-5 O2A 0.020 -MH0 plan-6 CBD 0.020 -MH0 plan-6 CGD 0.020 -MH0 plan-6 O1D 0.020 -MH0 plan-6 O2D 0.020 -MH0 plan-7 C1A 0.020 -MH0 plan-7 C2A 0.020 -MH0 plan-7 C3A 0.020 -MH0 plan-7 C4A 0.020 -MH0 plan-7 CAA 0.020 -MH0 plan-7 CHA 0.020 -MH0 plan-7 CHB 0.020 -MH0 plan-7 CMA 0.020 -MH0 plan-7 NA 0.020 -MH0 plan-8 C1B 0.020 -MH0 plan-8 C2B 0.020 -MH0 plan-8 C3B 0.020 -MH0 plan-8 C4B 0.020 -MH0 plan-8 CAB 0.020 -MH0 plan-8 CHB 0.020 -MH0 plan-8 CHC 0.020 -MH0 plan-8 CMB 0.020 -MH0 plan-8 NB 0.020 -MH0 plan-9 C1C 0.020 -MH0 plan-9 C2C 0.020 -MH0 plan-9 C3C 0.020 -MH0 plan-9 C4C 0.020 -MH0 plan-9 CAC 0.020 -MH0 plan-9 CHC 0.020 -MH0 plan-9 CHD 0.020 -MH0 plan-9 CMC 0.020 -MH0 plan-9 NC 0.020 -MH0 plan-10 C1D 0.020 -MH0 plan-10 C2D 0.020 -MH0 plan-10 C3D 0.020 -MH0 plan-10 C4D 0.020 -MH0 plan-10 CAD 0.020 -MH0 plan-10 CHA 0.020 -MH0 plan-10 CHD 0.020 -MH0 plan-10 CMD 0.020 -MH0 plan-10 ND 0.020 +MH0 plan-11 FE 0.060 +MH0 plan-11 NB 0.060 +MH0 plan-11 C4B 0.060 +MH0 plan-11 C1B 0.060 +MH0 plan-12 FE 0.060 +MH0 plan-12 NC 0.060 +MH0 plan-12 C1C 0.060 +MH0 plan-12 C4C 0.060 +MH0 plan-13 FE 0.060 +MH0 plan-13 NA 0.060 +MH0 plan-13 C4A 0.060 +MH0 plan-13 C1A 0.060 +MH0 plan-14 FE 0.060 +MH0 plan-14 ND 0.060 +MH0 plan-14 C1D 0.060 +MH0 plan-14 C4D 0.060 +MH0 plan-1 C1B 0.020 +MH0 plan-1 C2B 0.020 +MH0 plan-1 C3B 0.020 +MH0 plan-1 C4B 0.020 +MH0 plan-1 CAB 0.020 +MH0 plan-1 CHB 0.020 +MH0 plan-1 CHC 0.020 +MH0 plan-1 CMB 0.020 +MH0 plan-1 NB 0.020 +MH0 plan-2 C1C 0.020 +MH0 plan-2 C2C 0.020 +MH0 plan-2 C3C 0.020 +MH0 plan-2 C4C 0.020 +MH0 plan-2 CAC 0.020 +MH0 plan-2 CHC 0.020 +MH0 plan-2 CHD 0.020 +MH0 plan-2 CMC 0.020 +MH0 plan-2 NC 0.020 +MH0 plan-3 C1D 0.020 +MH0 plan-3 C2D 0.020 +MH0 plan-3 C3D 0.020 +MH0 plan-3 C4D 0.020 +MH0 plan-3 CAD 0.020 +MH0 plan-3 CHA 0.020 +MH0 plan-3 CHD 0.020 +MH0 plan-3 CMD 0.020 +MH0 plan-3 ND 0.020 +MH0 plan-4 C1A 0.020 +MH0 plan-4 C2A 0.020 +MH0 plan-4 C3A 0.020 +MH0 plan-4 C4A 0.020 +MH0 plan-4 CAA 0.020 +MH0 plan-4 CHA 0.020 +MH0 plan-4 CHB 0.020 +MH0 plan-4 CMA 0.020 +MH0 plan-4 NA 0.020 +MH0 plan-5 C1A 0.020 +MH0 plan-5 C4D 0.020 +MH0 plan-5 CHA 0.020 +MH0 plan-5 H1 0.020 +MH0 plan-6 C1B 0.020 +MH0 plan-6 C4A 0.020 +MH0 plan-6 CHB 0.020 +MH0 plan-6 H2 0.020 +MH0 plan-7 C1C 0.020 +MH0 plan-7 C4B 0.020 +MH0 plan-7 CHC 0.020 +MH0 plan-7 H3 0.020 +MH0 plan-8 C1D 0.020 +MH0 plan-8 C4C 0.020 +MH0 plan-8 CHD 0.020 +MH0 plan-8 H4 0.020 +MH0 plan-9 CBA 0.020 +MH0 plan-9 CGA 0.020 +MH0 plan-9 O1A 0.020 +MH0 plan-9 O2A 0.020 +MH0 plan-10 CBD 0.020 +MH0 plan-10 CGD 0.020 +MH0 plan-10 O1D 0.020 +MH0 plan-10 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MH0 ring-1 C1B YES +MH0 ring-1 C2B YES +MH0 ring-1 C3B YES +MH0 ring-1 C4B YES +MH0 ring-1 NB YES +MH0 ring-2 C1C YES +MH0 ring-2 C2C YES +MH0 ring-2 C3C YES +MH0 ring-2 C4C YES +MH0 ring-2 NC YES +MH0 ring-3 C1D YES +MH0 ring-3 C2D YES +MH0 ring-3 C3D YES +MH0 ring-3 C4D YES +MH0 ring-3 ND YES +MH0 ring-4 C1A YES +MH0 ring-4 C2A YES +MH0 ring-4 C3A YES +MH0 ring-4 C4A YES +MH0 ring-4 NA YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MH0 acedrg 311 'dictionary generator' +MH0 'acedrg_database' 12 'data source' +MH0 rdkit 2019.09.1 'Chemoinformatics tool' +MH0 servalcat 0.4.93 'optimization tool' +MH0 metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MH2.cif b/m/MH2.cif index 6ba48d0ad..21d3bbc95 100644 --- a/m/MH2.cif +++ b/m/MH2.cif @@ -7,21 +7,22 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MH2 MH2 'MANGANESE ION, 1 HYDROXYL COORDINATE' NON-POLYMER 3 2 . +MH2 MH2 "MANGANESE ION, 1 HYDROXYL COORDINATED" NON-POLYMER 2 1 . data_comp_MH2 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MH2 O1 O OH1 0.000 0.000 0.000 0.000 -MH2 H2 H H 0.000 0.402 0.880 0.000 -MH2 MN MN MN 2.000 -1.800 0.019 0.000 +MH2 MN MN MN MN 1.00 -0.449 0.428 0.000 +MH2 O1 O1 O O -1 1.386 -0.487 -0.000 +MH2 H2 H2 H H 0 1.280 -1.346 -0.000 loop_ _chem_comp_tree.comp_id @@ -30,20 +31,28 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type MH2 O1 n/a MN START -MH2 H2 O1 . . -MH2 MN O1 . END +MH2 H2 O1 . . +MH2 MN O1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MH2 O1 O(H) +MH2 H2 H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MH2 MN O1 single 2.085 0.020 2.085 0.020 -MH2 H2 O1 single 0.970 0.012 0.967 0.020 +MH2 MN O1 SINGLE n 2.05 0.2 2.05 0.2 +MH2 O1 H2 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -52,4 +61,15 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MH2 H2 O1 MN 120.000 3.000 +MH2 MN O1 H2 109.47 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MH2 acedrg 311 'dictionary generator' +MH2 'acedrg_database' 12 'data source' +MH2 rdkit 2019.09.1 'Chemoinformatics tool' +MH2 servalcat 0.4.93 'optimization tool' +MH2 metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MHX.cif b/m/MHX.cif new file mode 100644 index 000000000..4679dc2b6 --- /dev/null +++ b/m/MHX.cif @@ -0,0 +1,206 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +MHX MHX "Binuclear [FeFe], di(thiomethyl)amine, carbon monoxide, cyanide cluster (-CO form)" NON-POLYMER 22 17 . + +data_comp_MHX +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +MHX FE1 FE1 FE FE 7.00 -31.232 6.136 40.251 +MHX FE2 FE2 FE FE 9.00 -32.299 3.943 41.499 +MHX N1 N1 N N31 0 -31.114 3.039 38.334 +MHX C4 C4 C C -1 -29.936 7.089 40.990 +MHX C5 C5 C C -2 -31.990 5.806 41.869 +MHX C6 C6 C C -1 -34.022 4.032 42.026 +MHX C7 C7 C C -2 -31.610 3.466 43.092 +MHX S1 S1 S S1 -1 -30.164 4.195 40.582 +MHX S2 S2 S S1 -1 -32.836 4.825 39.401 +MHX O3 O3 O O 0 -32.756 8.646 39.662 +MHX N4 N4 N NSP 0 -29.021 7.761 41.512 +MHX O5 O5 O O 0 -32.677 6.558 42.548 +MHX N6 N6 N NSP 0 -35.216 4.094 42.391 +MHX O7 O7 O O 0 -31.143 3.143 44.172 +MHX C3 C3 C C -2 -32.135 7.623 39.902 +MHX C2 C2 C CH2 0 -32.146 4.011 37.941 +MHX C1 C1 C CH2 0 -29.853 3.470 38.955 +MHX C C C C -2 -32.531 2.083 41.034 +MHX O O O O 0 -32.677 0.908 40.740 +MHX H1 H1 H H 0 -30.938 2.463 37.627 +MHX H9 H9 H H 0 -32.859 3.552 37.469 +MHX H10 H10 H H 0 -31.757 4.683 37.357 +MHX H11 H11 H H 0 -29.420 4.132 38.390 +MHX H12 H12 H H 0 -29.264 2.705 39.057 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MHX N1 N(CHHS)2(H) +MHX C4 C(N) +MHX C5 C(O) +MHX C6 C(N) +MHX C7 C(O) +MHX S1 S(CHHN) +MHX S2 S(CHHN) +MHX O3 O(C) +MHX N4 N(C) +MHX O5 O(C) +MHX N6 N(C) +MHX O7 O(C) +MHX C3 C(O) +MHX C2 C(NCH)(H)2(S) +MHX C1 C(NCH)(H)2(S) +MHX C C(O) +MHX O O(C) +MHX H1 H(NCC) +MHX H9 H(CHNS) +MHX H10 H(CHNS) +MHX H11 H(CHNS) +MHX H12 H(CHNS) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +MHX S2 FE1 SINGLE n 2.23 0.02 2.23 0.02 +MHX S2 FE2 SINGLE n 2.34 0.01 2.34 0.01 +MHX C3 FE1 SINGLE n 1.77 0.03 1.77 0.03 +MHX FE1 S1 SINGLE n 2.23 0.02 2.23 0.02 +MHX FE1 C4 SINGLE n 1.77 0.03 1.77 0.03 +MHX FE1 C5 SINGLE n 1.77 0.03 1.77 0.03 +MHX S1 FE2 SINGLE n 2.34 0.01 2.34 0.01 +MHX C FE2 SINGLE n 1.93 0.02 1.93 0.02 +MHX FE2 C5 SINGLE n 1.93 0.02 1.93 0.02 +MHX FE2 C6 SINGLE n 1.8 0.03 1.8 0.03 +MHX FE2 C7 SINGLE n 1.8 0.03 1.8 0.03 +MHX N1 C2 SINGLE n 1.464 0.0154 1.464 0.0154 +MHX S2 C2 SINGLE n 1.804 0.0166 1.804 0.0166 +MHX N1 C1 SINGLE n 1.464 0.0154 1.464 0.0154 +MHX S1 C1 SINGLE n 1.804 0.0166 1.804 0.0166 +MHX O3 C3 DOUBLE n 1.220 0.0200 1.220 0.0200 +MHX C O DOUBLE n 1.220 0.0200 1.220 0.0200 +MHX C4 N4 TRIPLE n 1.250 0.0200 1.250 0.0200 +MHX C5 O5 DOUBLE n 1.220 0.0200 1.220 0.0200 +MHX C6 N6 TRIPLE n 1.250 0.0200 1.250 0.0200 +MHX C7 O7 DOUBLE n 1.220 0.0200 1.220 0.0200 +MHX N1 H1 SINGLE n 1.018 0.0520 0.927 0.0200 +MHX C2 H9 SINGLE n 1.092 0.0100 0.971 0.0160 +MHX C2 H10 SINGLE n 1.092 0.0100 0.971 0.0160 +MHX C1 H11 SINGLE n 1.092 0.0100 0.971 0.0160 +MHX C1 H12 SINGLE n 1.092 0.0100 0.971 0.0160 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +MHX FE1 S2 C2 109.47 5.0 +MHX FE1 S2 FE2 109.47 5.0 +MHX FE1 C3 O3 180.00 5.0 +MHX FE1 S1 C1 109.47 5.0 +MHX FE1 S1 FE2 109.47 5.0 +MHX FE1 C4 N4 180.00 5.0 +MHX FE1 C5 FE2 120.00 5.0 +MHX FE1 C5 O5 120.00 5.0 +MHX FE2 S2 C2 109.47 5.0 +MHX FE2 S1 C1 109.47 5.0 +MHX FE2 C O 180.00 5.0 +MHX FE2 C5 O5 120.00 5.0 +MHX FE2 C6 N6 180.00 5.0 +MHX FE2 C7 O7 180.00 5.0 +MHX C2 N1 C1 116.965 3.00 +MHX C2 N1 H1 110.745 3.00 +MHX C1 N1 H1 110.745 3.00 +MHX N1 C2 S2 109.827 1.58 +MHX N1 C2 H9 109.540 1.50 +MHX N1 C2 H10 109.540 1.50 +MHX S2 C2 H9 109.084 1.50 +MHX S2 C2 H10 109.084 1.50 +MHX H9 C2 H10 109.363 2.15 +MHX N1 C1 S1 109.827 1.58 +MHX N1 C1 H11 109.540 1.50 +MHX N1 C1 H12 109.540 1.50 +MHX S1 C1 H11 109.084 1.50 +MHX S1 C1 H12 109.084 1.50 +MHX H11 C1 H12 109.363 2.15 +MHX S2 FE1 C3 90.0 5.0 +MHX S2 FE1 S1 90.0 5.0 +MHX S2 FE1 C4 180.0 5.0 +MHX S2 FE1 C5 90.0 5.0 +MHX C3 FE1 S1 180.0 5.0 +MHX C3 FE1 C4 90.0 5.0 +MHX C3 FE1 C5 90.0 5.0 +MHX S1 FE1 C4 90.0 5.0 +MHX S1 FE1 C5 90.0 5.0 +MHX C4 FE1 C5 90.0 5.0 +MHX S2 FE2 S1 82.25 4.7 +MHX S2 FE2 C 91.32 3.03 +MHX S2 FE2 C5 91.32 3.03 +MHX S2 FE2 C6 90.27 2.87 +MHX S2 FE2 C7 171.97 2.56 +MHX S1 FE2 C 91.32 3.03 +MHX S1 FE2 C5 91.32 3.03 +MHX S1 FE2 C6 171.97 2.56 +MHX S1 FE2 C7 90.27 2.87 +MHX C FE2 C5 176.33 2.98 +MHX C FE2 C6 88.87 2.09 +MHX C FE2 C7 88.87 2.09 +MHX C5 FE2 C6 88.87 2.09 +MHX C5 FE2 C7 88.87 2.09 +MHX C6 FE2 C7 97.19 1.31 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +MHX sp3_sp3_1 S2 C2 N1 C1 -60.000 10.0 3 +MHX sp3_sp3_2 S1 C1 N1 C2 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +MHX chir_1 N1 C2 C1 H1 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MHX acedrg 311 'dictionary generator' +MHX 'acedrg_database' 12 'data source' +MHX rdkit 2019.09.1 'Chemoinformatics tool' +MHX servalcat 0.4.93 'optimization tool' +MHX metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MI9.cif b/m/MI9.cif new file mode 100644 index 000000000..17be797ff --- /dev/null +++ b/m/MI9.cif @@ -0,0 +1,618 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +MI9 MI9 "Oxomolybdenum Mesoporphyrin IX" NON-POLYMER 77 43 . + +data_comp_MI9 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +MI9 MO MO MO MO 4.00 -0.622 -1.030 13.266 +MI9 O36 O36 O O 0 -8.899 -3.544 13.339 +MI9 C34 C34 C C 0 -7.868 -4.076 13.801 +MI9 O35 O35 O OC -1 -7.873 -5.081 14.544 +MI9 C33 C33 C CH2 0 -6.520 -3.462 13.436 +MI9 C32 C32 C CH2 0 -5.971 -2.479 14.466 +MI9 C27 C27 C CR5 0 -4.806 -1.661 13.970 +MI9 C28 C28 C CR5 0 -3.473 -2.026 14.018 +MI9 N24 N24 N NRD5 1 -2.733 -1.032 13.472 +MI9 C29 C29 C C1 0 -2.921 -3.216 14.535 +MI9 C30 C30 C CR5 0 -1.585 -3.660 14.617 +MI9 C08 C08 C CR5 0 -1.118 -4.853 15.137 +MI9 C09 C09 C CH2 0 -1.959 -5.948 15.744 +MI9 C10 C10 C CH2 0 -2.236 -5.764 17.233 +MI9 C11 C11 C C 0 -3.028 -6.899 17.875 +MI9 O13 O13 O OC -1 -4.262 -6.753 18.003 +MI9 O12 O12 O O 0 -2.403 -7.917 18.241 +MI9 C06 C06 C CR5 0 0.245 -4.846 15.012 +MI9 C07 C07 C CH3 0 1.172 -5.952 15.449 +MI9 N31 N31 N NRD5 -1 -0.527 -2.940 14.172 +MI9 C05 C05 C CR5 0 0.597 -3.660 14.408 +MI9 C04 C04 C C1 0 1.889 -3.207 14.066 +MI9 C25 C25 C CR5 0 -4.869 -0.429 13.376 +MI9 C26 C26 C CH3 0 -6.129 0.357 13.118 +MI9 C23 C23 C CR5 0 -3.580 -0.048 13.079 +MI9 C22 C22 C C1 0 -3.140 1.146 12.468 +MI9 C21 C21 C CR5 0 -1.847 1.601 12.135 +MI9 C20 C20 C CR5 0 -1.497 2.802 11.545 +MI9 C38 C38 C CH2 0 -2.443 3.896 11.118 +MI9 C39 C39 C CH3 0 -2.986 3.688 9.711 +MI9 C18 C18 C CR5 0 -0.134 2.806 11.409 +MI9 C19 C19 C CH3 0 0.675 3.927 10.807 +MI9 N37 N37 N NRD5 -1 -0.718 0.886 12.361 +MI9 C17 C17 C CR5 0 0.337 1.617 11.920 +MI9 C16 C16 C C1 0 1.670 1.159 12.001 +MI9 C15 C15 C CR5 0 2.224 -0.028 12.527 +MI9 N14 N14 N NRD5 1 1.484 -1.027 13.064 +MI9 C03 C03 C CR5 0 2.333 -2.010 13.460 +MI9 C40 C40 C CR5 0 3.558 -0.386 12.587 +MI9 C41 C41 C CH2 0 4.725 0.434 12.093 +MI9 C42 C42 C CH3 0 5.024 0.200 10.618 +MI9 C02 C02 C CR5 0 3.622 -1.623 13.171 +MI9 C01 C01 C CH3 0 4.888 -2.399 13.431 +MI9 O O O O -1 -0.465 -0.252 14.893 +MI9 H2 H2 H H 0 -6.611 -2.997 12.572 +MI9 H3 H3 H H 0 -5.868 -4.189 13.313 +MI9 H4 H4 H H 0 -5.699 -2.982 15.265 +MI9 H5 H5 H H 0 -6.698 -1.884 14.752 +MI9 H6 H6 H H 0 -3.556 -3.820 14.889 +MI9 H7 H7 H H 0 -1.521 -6.817 15.610 +MI9 H8 H8 H H 0 -2.818 -6.000 15.270 +MI9 H9 H9 H H 0 -2.733 -4.924 17.361 +MI9 H10 H10 H H 0 -1.377 -5.675 17.706 +MI9 H12 H12 H H 0 0.834 -6.370 16.257 +MI9 H13 H13 H H 0 2.054 -5.595 15.633 +MI9 H14 H14 H H 0 1.236 -6.618 14.745 +MI9 H15 H15 H H 0 2.580 -3.821 14.264 +MI9 H16 H16 H H 0 -6.856 -0.244 12.889 +MI9 H17 H17 H H 0 -5.994 0.972 12.380 +MI9 H18 H18 H H 0 -6.367 0.860 13.914 +MI9 H19 H19 H H 0 -3.833 1.747 12.241 +MI9 H20 H20 H H 0 -3.200 3.935 11.747 +MI9 H21 H21 H H 0 -1.988 4.768 11.159 +MI9 H22 H22 H H 0 -3.592 4.417 9.483 +MI9 H23 H23 H H 0 -3.468 2.841 9.669 +MI9 H24 H24 H H 0 -2.247 3.671 9.075 +MI9 H25 H25 H H 0 1.615 3.813 11.012 +MI9 H26 H26 H H 0 0.381 4.778 11.170 +MI9 H27 H27 H H 0 0.556 3.931 9.843 +MI9 H28 H28 H H 0 2.308 1.745 11.622 +MI9 H29 H29 H H 0 4.530 1.390 12.228 +MI9 H30 H30 H H 0 5.529 0.225 12.619 +MI9 H31 H31 H H 0 5.781 0.751 10.347 +MI9 H32 H32 H H 0 4.243 0.437 10.085 +MI9 H33 H33 H H 0 5.240 -0.740 10.475 +MI9 H34 H34 H H 0 4.722 -3.114 14.065 +MI9 H35 H35 H H 0 5.566 -1.812 13.803 +MI9 H36 H36 H H 0 5.214 -2.779 12.599 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MI9 O36 O(CCO) +MI9 C34 C(CCHH)(O)2 +MI9 O35 O(CCO) +MI9 C33 C(CC[5a]HH)(COO)(H)2 +MI9 C32 C(C[5a]C[5a]2)(CCHH)(H)2 +MI9 C27 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +MI9 C28 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MI9 N24 N[5a](C[5a]C[5a]C)2{2|C<4>} +MI9 C29 C(C[5a]C[5a]N[5a])2(H) +MI9 C30 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MI9 C08 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +MI9 C09 C(C[5a]C[5a]2)(CCHH)(H)2 +MI9 C10 C(CC[5a]HH)(COO)(H)2 +MI9 C11 C(CCHH)(O)2 +MI9 O13 O(CCO) +MI9 O12 O(CCO) +MI9 C06 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +MI9 C07 C(C[5a]C[5a]2)(H)3 +MI9 N31 N[5a](C[5a]C[5a]C)2{2|C<4>} +MI9 C05 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MI9 C04 C(C[5a]C[5a]N[5a])2(H) +MI9 C25 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +MI9 C26 C(C[5a]C[5a]2)(H)3 +MI9 C23 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MI9 C22 C(C[5a]C[5a]N[5a])2(H) +MI9 C21 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MI9 C20 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +MI9 C38 C(C[5a]C[5a]2)(CH3)(H)2 +MI9 C39 C(CC[5a]HH)(H)3 +MI9 C18 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +MI9 C19 C(C[5a]C[5a]2)(H)3 +MI9 N37 N[5a](C[5a]C[5a]C)2{2|C<4>} +MI9 C17 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MI9 C16 C(C[5a]C[5a]N[5a])2(H) +MI9 C15 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MI9 N14 N[5a](C[5a]C[5a]C)2{2|C<4>} +MI9 C03 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MI9 C40 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +MI9 C41 C(C[5a]C[5a]2)(CH3)(H)2 +MI9 C42 C(CC[5a]HH)(H)3 +MI9 C02 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +MI9 C01 C(C[5a]C[5a]2)(H)3 +MI9 O O +MI9 H2 H(CCCH) +MI9 H3 H(CCCH) +MI9 H4 H(CC[5a]CH) +MI9 H5 H(CC[5a]CH) +MI9 H6 H(CC[5a]2) +MI9 H7 H(CC[5a]CH) +MI9 H8 H(CC[5a]CH) +MI9 H9 H(CCCH) +MI9 H10 H(CCCH) +MI9 H12 H(CC[5a]HH) +MI9 H13 H(CC[5a]HH) +MI9 H14 H(CC[5a]HH) +MI9 H15 H(CC[5a]2) +MI9 H16 H(CC[5a]HH) +MI9 H17 H(CC[5a]HH) +MI9 H18 H(CC[5a]HH) +MI9 H19 H(CC[5a]2) +MI9 H20 H(CC[5a]CH) +MI9 H21 H(CC[5a]CH) +MI9 H22 H(CCHH) +MI9 H23 H(CCHH) +MI9 H24 H(CCHH) +MI9 H25 H(CC[5a]HH) +MI9 H26 H(CC[5a]HH) +MI9 H27 H(CC[5a]HH) +MI9 H28 H(CC[5a]2) +MI9 H29 H(CC[5a]CH) +MI9 H30 H(CC[5a]CH) +MI9 H31 H(CCHH) +MI9 H32 H(CCHH) +MI9 H33 H(CCHH) +MI9 H34 H(CC[5a]HH) +MI9 H35 H(CC[5a]HH) +MI9 H36 H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +MI9 N37 MO SINGLE n 2.28 0.11 2.28 0.11 +MI9 N14 MO SINGLE n 2.28 0.11 2.28 0.11 +MI9 N24 MO SINGLE n 2.28 0.11 2.28 0.11 +MI9 MO N31 SINGLE n 2.28 0.11 2.28 0.11 +MI9 MO O SINGLE n 1.81 0.18 1.81 0.18 +MI9 C38 C39 SINGLE n 1.522 0.0170 1.522 0.0170 +MI9 C18 C19 SINGLE n 1.501 0.0106 1.501 0.0106 +MI9 C41 C42 SINGLE n 1.522 0.0170 1.522 0.0170 +MI9 C20 C38 SINGLE n 1.502 0.0103 1.502 0.0103 +MI9 C20 C18 SINGLE y 1.361 0.0149 1.361 0.0149 +MI9 C18 C17 DOUBLE y 1.361 0.0165 1.361 0.0165 +MI9 C21 C20 DOUBLE y 1.374 0.0147 1.374 0.0147 +MI9 C17 C16 SINGLE n 1.393 0.0200 1.393 0.0200 +MI9 N37 C17 SINGLE y 1.350 0.0200 1.350 0.0200 +MI9 C16 C15 DOUBLE n 1.393 0.0200 1.393 0.0200 +MI9 C40 C41 SINGLE n 1.502 0.0103 1.502 0.0103 +MI9 C21 N37 SINGLE y 1.350 0.0200 1.350 0.0200 +MI9 C22 C21 SINGLE n 1.393 0.0200 1.393 0.0200 +MI9 C15 C40 SINGLE y 1.374 0.0147 1.374 0.0147 +MI9 C15 N14 SINGLE y 1.350 0.0200 1.350 0.0200 +MI9 C40 C02 DOUBLE y 1.361 0.0149 1.361 0.0149 +MI9 C23 C22 DOUBLE n 1.393 0.0200 1.393 0.0200 +MI9 O36 C34 DOUBLE n 1.249 0.0161 1.249 0.0161 +MI9 N14 C03 DOUBLE y 1.350 0.0200 1.350 0.0200 +MI9 C02 C01 SINGLE n 1.501 0.0106 1.501 0.0106 +MI9 C03 C02 SINGLE y 1.361 0.0165 1.361 0.0165 +MI9 C25 C23 SINGLE y 1.361 0.0165 1.361 0.0165 +MI9 N24 C23 SINGLE y 1.350 0.0200 1.350 0.0200 +MI9 C34 C33 SINGLE n 1.526 0.0100 1.526 0.0100 +MI9 C33 C32 SINGLE n 1.526 0.0100 1.526 0.0100 +MI9 C25 C26 SINGLE n 1.501 0.0106 1.501 0.0106 +MI9 C04 C03 SINGLE n 1.393 0.0200 1.393 0.0200 +MI9 C27 C25 DOUBLE y 1.361 0.0149 1.361 0.0149 +MI9 C34 O35 SINGLE n 1.249 0.0161 1.249 0.0161 +MI9 C28 N24 DOUBLE y 1.350 0.0200 1.350 0.0200 +MI9 C27 C28 SINGLE y 1.374 0.0147 1.374 0.0147 +MI9 C32 C27 SINGLE n 1.502 0.0100 1.502 0.0100 +MI9 C28 C29 SINGLE n 1.393 0.0200 1.393 0.0200 +MI9 C05 C04 DOUBLE n 1.393 0.0200 1.393 0.0200 +MI9 N31 C05 SINGLE y 1.350 0.0200 1.350 0.0200 +MI9 C30 N31 SINGLE y 1.350 0.0200 1.350 0.0200 +MI9 C06 C05 SINGLE y 1.361 0.0165 1.361 0.0165 +MI9 C29 C30 DOUBLE n 1.393 0.0200 1.393 0.0200 +MI9 C30 C08 SINGLE y 1.374 0.0147 1.374 0.0147 +MI9 C08 C06 DOUBLE y 1.361 0.0149 1.361 0.0149 +MI9 C06 C07 SINGLE n 1.501 0.0106 1.501 0.0106 +MI9 C08 C09 SINGLE n 1.502 0.0100 1.502 0.0100 +MI9 C09 C10 SINGLE n 1.526 0.0100 1.526 0.0100 +MI9 C10 C11 SINGLE n 1.526 0.0100 1.526 0.0100 +MI9 C11 O12 DOUBLE n 1.249 0.0161 1.249 0.0161 +MI9 C11 O13 SINGLE n 1.249 0.0161 1.249 0.0161 +MI9 C33 H2 SINGLE n 1.092 0.0100 0.985 0.0125 +MI9 C33 H3 SINGLE n 1.092 0.0100 0.985 0.0125 +MI9 C32 H4 SINGLE n 1.092 0.0100 0.983 0.0149 +MI9 C32 H5 SINGLE n 1.092 0.0100 0.983 0.0149 +MI9 C29 H6 SINGLE n 1.085 0.0150 0.948 0.0107 +MI9 C09 H7 SINGLE n 1.092 0.0100 0.983 0.0149 +MI9 C09 H8 SINGLE n 1.092 0.0100 0.983 0.0149 +MI9 C10 H9 SINGLE n 1.092 0.0100 0.985 0.0125 +MI9 C10 H10 SINGLE n 1.092 0.0100 0.985 0.0125 +MI9 C07 H12 SINGLE n 1.092 0.0100 0.971 0.0135 +MI9 C07 H13 SINGLE n 1.092 0.0100 0.971 0.0135 +MI9 C07 H14 SINGLE n 1.092 0.0100 0.971 0.0135 +MI9 C04 H15 SINGLE n 1.085 0.0150 0.948 0.0107 +MI9 C26 H16 SINGLE n 1.092 0.0100 0.971 0.0135 +MI9 C26 H17 SINGLE n 1.092 0.0100 0.971 0.0135 +MI9 C26 H18 SINGLE n 1.092 0.0100 0.971 0.0135 +MI9 C22 H19 SINGLE n 1.085 0.0150 0.948 0.0107 +MI9 C38 H20 SINGLE n 1.092 0.0100 0.985 0.0107 +MI9 C38 H21 SINGLE n 1.092 0.0100 0.985 0.0107 +MI9 C39 H22 SINGLE n 1.092 0.0100 0.975 0.0134 +MI9 C39 H23 SINGLE n 1.092 0.0100 0.975 0.0134 +MI9 C39 H24 SINGLE n 1.092 0.0100 0.975 0.0134 +MI9 C19 H25 SINGLE n 1.092 0.0100 0.971 0.0135 +MI9 C19 H26 SINGLE n 1.092 0.0100 0.971 0.0135 +MI9 C19 H27 SINGLE n 1.092 0.0100 0.971 0.0135 +MI9 C16 H28 SINGLE n 1.085 0.0150 0.948 0.0107 +MI9 C41 H29 SINGLE n 1.092 0.0100 0.985 0.0107 +MI9 C41 H30 SINGLE n 1.092 0.0100 0.985 0.0107 +MI9 C42 H31 SINGLE n 1.092 0.0100 0.975 0.0134 +MI9 C42 H32 SINGLE n 1.092 0.0100 0.975 0.0134 +MI9 C42 H33 SINGLE n 1.092 0.0100 0.975 0.0134 +MI9 C01 H34 SINGLE n 1.092 0.0100 0.971 0.0135 +MI9 C01 H35 SINGLE n 1.092 0.0100 0.971 0.0135 +MI9 C01 H36 SINGLE n 1.092 0.0100 0.971 0.0135 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +MI9 MO N37 C17 127.3755 5.0 +MI9 MO N37 C21 127.3755 5.0 +MI9 MO N14 C15 127.3755 5.0 +MI9 MO N14 C03 127.3755 5.0 +MI9 MO N24 C23 127.3755 5.0 +MI9 MO N24 C28 127.3755 5.0 +MI9 MO N31 C05 127.3755 5.0 +MI9 MO N31 C30 127.3755 5.0 +MI9 O36 C34 C33 117.968 3.00 +MI9 O36 C34 O35 124.063 1.82 +MI9 C33 C34 O35 117.968 3.00 +MI9 C34 C33 C32 114.716 3.00 +MI9 C34 C33 H2 108.586 1.50 +MI9 C34 C33 H3 108.586 1.50 +MI9 C32 C33 H2 108.790 1.50 +MI9 C32 C33 H3 108.790 1.50 +MI9 H2 C33 H3 107.505 1.50 +MI9 C33 C32 C27 113.932 3.00 +MI9 C33 C32 H4 108.631 1.50 +MI9 C33 C32 H5 108.631 1.50 +MI9 C27 C32 H4 109.001 1.50 +MI9 C27 C32 H5 109.001 1.50 +MI9 H4 C32 H5 107.419 2.31 +MI9 C25 C27 C28 108.632 3.00 +MI9 C25 C27 C32 125.990 1.50 +MI9 C28 C27 C32 125.377 3.00 +MI9 N24 C28 C27 108.743 1.50 +MI9 N24 C28 C29 122.751 3.00 +MI9 C27 C28 C29 128.506 3.00 +MI9 C23 N24 C28 105.249 3.00 +MI9 C28 C29 C30 124.237 3.00 +MI9 C28 C29 H6 117.882 3.00 +MI9 C30 C29 H6 117.882 3.00 +MI9 N31 C30 C29 122.751 3.00 +MI9 N31 C30 C08 108.743 1.50 +MI9 C29 C30 C08 128.506 3.00 +MI9 C30 C08 C06 108.632 3.00 +MI9 C30 C08 C09 125.377 3.00 +MI9 C06 C08 C09 125.990 1.50 +MI9 C08 C09 C10 113.932 3.00 +MI9 C08 C09 H7 109.001 1.50 +MI9 C08 C09 H8 109.001 1.50 +MI9 C10 C09 H7 108.631 1.50 +MI9 C10 C09 H8 108.631 1.50 +MI9 H7 C09 H8 107.419 2.31 +MI9 C09 C10 C11 114.716 3.00 +MI9 C09 C10 H9 108.790 1.50 +MI9 C09 C10 H10 108.790 1.50 +MI9 C11 C10 H9 108.586 1.50 +MI9 C11 C10 H10 108.586 1.50 +MI9 H9 C10 H10 107.505 1.50 +MI9 C10 C11 O12 117.968 3.00 +MI9 C10 C11 O13 117.968 3.00 +MI9 O12 C11 O13 124.063 1.82 +MI9 C05 C06 C08 108.632 3.00 +MI9 C05 C06 C07 126.624 1.50 +MI9 C08 C06 C07 124.744 3.00 +MI9 C06 C07 H12 109.572 1.50 +MI9 C06 C07 H13 109.572 1.50 +MI9 C06 C07 H14 109.572 1.50 +MI9 H12 C07 H13 109.322 1.87 +MI9 H12 C07 H14 109.322 1.87 +MI9 H13 C07 H14 109.322 1.87 +MI9 C05 N31 C30 105.249 3.00 +MI9 C04 C05 N31 122.751 3.00 +MI9 C04 C05 C06 128.506 3.00 +MI9 N31 C05 C06 108.743 1.50 +MI9 C03 C04 C05 124.237 3.00 +MI9 C03 C04 H15 117.882 3.00 +MI9 C05 C04 H15 117.882 3.00 +MI9 C23 C25 C26 126.624 1.50 +MI9 C23 C25 C27 108.632 3.00 +MI9 C26 C25 C27 124.744 3.00 +MI9 C25 C26 H16 109.572 1.50 +MI9 C25 C26 H17 109.572 1.50 +MI9 C25 C26 H18 109.572 1.50 +MI9 H16 C26 H17 109.322 1.87 +MI9 H16 C26 H18 109.322 1.87 +MI9 H17 C26 H18 109.322 1.87 +MI9 C22 C23 C25 128.506 3.00 +MI9 C22 C23 N24 122.751 3.00 +MI9 C25 C23 N24 108.743 1.50 +MI9 C21 C22 C23 124.237 3.00 +MI9 C21 C22 H19 117.882 3.00 +MI9 C23 C22 H19 117.882 3.00 +MI9 C20 C21 N37 108.743 1.50 +MI9 C20 C21 C22 128.506 3.00 +MI9 N37 C21 C22 122.751 3.00 +MI9 C38 C20 C18 125.891 1.50 +MI9 C38 C20 C21 125.476 3.00 +MI9 C18 C20 C21 108.632 3.00 +MI9 C39 C38 C20 112.705 1.50 +MI9 C39 C38 H20 108.996 1.50 +MI9 C39 C38 H21 108.996 1.50 +MI9 C20 C38 H20 109.068 1.50 +MI9 C20 C38 H21 109.068 1.50 +MI9 H20 C38 H21 107.849 1.50 +MI9 C38 C39 H22 109.532 1.50 +MI9 C38 C39 H23 109.532 1.50 +MI9 C38 C39 H24 109.532 1.50 +MI9 H22 C39 H23 109.323 2.47 +MI9 H22 C39 H24 109.323 2.47 +MI9 H23 C39 H24 109.323 2.47 +MI9 C19 C18 C20 124.744 3.00 +MI9 C19 C18 C17 126.624 1.50 +MI9 C20 C18 C17 108.632 3.00 +MI9 C18 C19 H25 109.572 1.50 +MI9 C18 C19 H26 109.572 1.50 +MI9 C18 C19 H27 109.572 1.50 +MI9 H25 C19 H26 109.322 1.87 +MI9 H25 C19 H27 109.322 1.87 +MI9 H26 C19 H27 109.322 1.87 +MI9 C17 N37 C21 105.249 3.00 +MI9 C18 C17 C16 128.506 3.00 +MI9 C18 C17 N37 108.743 1.50 +MI9 C16 C17 N37 122.751 3.00 +MI9 C17 C16 C15 124.237 3.00 +MI9 C17 C16 H28 117.882 3.00 +MI9 C15 C16 H28 117.882 3.00 +MI9 C16 C15 C40 128.506 3.00 +MI9 C16 C15 N14 122.751 3.00 +MI9 C40 C15 N14 108.743 1.50 +MI9 C15 N14 C03 105.249 3.00 +MI9 N14 C03 C02 108.743 1.50 +MI9 N14 C03 C04 122.751 3.00 +MI9 C02 C03 C04 128.506 3.00 +MI9 C41 C40 C15 125.476 3.00 +MI9 C41 C40 C02 125.891 1.50 +MI9 C15 C40 C02 108.632 3.00 +MI9 C42 C41 C40 112.705 1.50 +MI9 C42 C41 H29 108.996 1.50 +MI9 C42 C41 H30 108.996 1.50 +MI9 C40 C41 H29 109.068 1.50 +MI9 C40 C41 H30 109.068 1.50 +MI9 H29 C41 H30 107.849 1.50 +MI9 C41 C42 H31 109.532 1.50 +MI9 C41 C42 H32 109.532 1.50 +MI9 C41 C42 H33 109.532 1.50 +MI9 H31 C42 H32 109.323 2.47 +MI9 H31 C42 H33 109.323 2.47 +MI9 H32 C42 H33 109.323 2.47 +MI9 C40 C02 C01 124.744 3.00 +MI9 C40 C02 C03 108.632 3.00 +MI9 C01 C02 C03 126.624 1.50 +MI9 C02 C01 H34 109.572 1.50 +MI9 C02 C01 H35 109.572 1.50 +MI9 C02 C01 H36 109.572 1.50 +MI9 H34 C01 H35 109.322 1.87 +MI9 H34 C01 H36 109.322 1.87 +MI9 H35 C01 H36 109.322 1.87 +MI9 N31 MO N37 180.0 5.0 +MI9 N31 MO N14 90.0 5.0 +MI9 N31 MO O 90.0 5.0 +MI9 N31 MO N24 90.0 5.0 +MI9 N37 MO N14 90.0 5.0 +MI9 N37 MO O 90.0 5.0 +MI9 N37 MO N24 90.0 5.0 +MI9 N14 MO O 90.0 5.0 +MI9 N14 MO N24 180.0 5.0 +MI9 O MO N24 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +MI9 sp2_sp3_1 C30 C08 C09 C10 -90.000 20.0 6 +MI9 const_0 C07 C06 C08 C09 0.000 0.0 1 +MI9 sp3_sp3_1 C08 C09 C10 C11 180.000 10.0 3 +MI9 sp2_sp3_2 O12 C11 C10 C09 120.000 20.0 6 +MI9 sp2_sp3_3 C05 C06 C07 H12 150.000 20.0 6 +MI9 const_1 C04 C05 C06 C07 0.000 0.0 1 +MI9 const_2 C04 C05 N31 C30 180.000 0.0 1 +MI9 sp2_sp2_1 C03 C04 C05 N31 0.000 5.0 2 +MI9 sp2_sp3_4 O36 C34 C33 C32 120.000 20.0 6 +MI9 sp2_sp2_2 N14 C03 C04 C05 0.000 5.0 2 +MI9 sp2_sp3_5 C23 C25 C26 H16 150.000 20.0 6 +MI9 const_3 C22 C23 C25 C26 0.000 0.0 1 +MI9 sp2_sp2_3 C21 C22 C23 C25 180.000 5.0 2 +MI9 sp2_sp2_4 C20 C21 C22 C23 180.000 5.0 2 +MI9 const_4 C38 C20 C21 C22 0.000 0.0 1 +MI9 const_5 C22 C21 N37 C17 180.000 0.0 1 +MI9 sp2_sp3_6 C18 C20 C38 C39 -90.000 20.0 6 +MI9 const_6 C19 C18 C20 C38 0.000 0.0 1 +MI9 sp3_sp3_2 C20 C38 C39 H22 180.000 10.0 3 +MI9 sp2_sp3_7 C20 C18 C19 H25 150.000 20.0 6 +MI9 const_7 C16 C17 C18 C19 0.000 0.0 1 +MI9 const_8 C16 C17 N37 C21 180.000 0.0 1 +MI9 sp2_sp2_5 C15 C16 C17 C18 180.000 5.0 2 +MI9 sp2_sp2_6 C40 C15 C16 C17 180.000 5.0 2 +MI9 const_9 C16 C15 N14 C03 180.000 0.0 1 +MI9 const_10 C16 C15 C40 C41 0.000 0.0 1 +MI9 const_11 C04 C03 N14 C15 180.000 0.0 1 +MI9 const_12 C01 C02 C03 C04 0.000 0.0 1 +MI9 sp2_sp3_8 C15 C40 C41 C42 -90.000 20.0 6 +MI9 const_13 C01 C02 C40 C41 0.000 0.0 1 +MI9 sp3_sp3_3 C40 C41 C42 H31 180.000 10.0 3 +MI9 sp3_sp3_4 C27 C32 C33 C34 180.000 10.0 3 +MI9 sp2_sp3_9 C40 C02 C01 H34 150.000 20.0 6 +MI9 sp2_sp3_10 C25 C27 C32 C33 -90.000 20.0 6 +MI9 const_14 C26 C25 C27 C32 0.000 0.0 1 +MI9 const_15 C32 C27 C28 C29 0.000 0.0 1 +MI9 const_16 C29 C28 N24 C23 180.000 0.0 1 +MI9 sp2_sp2_7 N24 C28 C29 C30 0.000 5.0 2 +MI9 const_17 C22 C23 N24 C28 180.000 0.0 1 +MI9 sp2_sp2_8 C28 C29 C30 N31 0.000 5.0 2 +MI9 const_18 C09 C08 C30 C29 0.000 0.0 1 +MI9 const_19 C29 C30 N31 C05 180.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +MI9 plan-11 MO 0.060 +MI9 plan-11 N37 0.060 +MI9 plan-11 C17 0.060 +MI9 plan-11 C21 0.060 +MI9 plan-12 MO 0.060 +MI9 plan-12 N14 0.060 +MI9 plan-12 C15 0.060 +MI9 plan-12 C03 0.060 +MI9 plan-13 MO 0.060 +MI9 plan-13 N24 0.060 +MI9 plan-13 C23 0.060 +MI9 plan-13 C28 0.060 +MI9 plan-14 MO 0.060 +MI9 plan-14 N31 0.060 +MI9 plan-14 C05 0.060 +MI9 plan-14 C30 0.060 +MI9 plan-1 C04 0.020 +MI9 plan-1 C05 0.020 +MI9 plan-1 C06 0.020 +MI9 plan-1 C07 0.020 +MI9 plan-1 C08 0.020 +MI9 plan-1 C09 0.020 +MI9 plan-1 C29 0.020 +MI9 plan-1 C30 0.020 +MI9 plan-1 N31 0.020 +MI9 plan-2 C22 0.020 +MI9 plan-2 C23 0.020 +MI9 plan-2 C25 0.020 +MI9 plan-2 C26 0.020 +MI9 plan-2 C27 0.020 +MI9 plan-2 C28 0.020 +MI9 plan-2 C29 0.020 +MI9 plan-2 C32 0.020 +MI9 plan-2 N24 0.020 +MI9 plan-3 C16 0.020 +MI9 plan-3 C17 0.020 +MI9 plan-3 C18 0.020 +MI9 plan-3 C19 0.020 +MI9 plan-3 C20 0.020 +MI9 plan-3 C21 0.020 +MI9 plan-3 C22 0.020 +MI9 plan-3 C38 0.020 +MI9 plan-3 N37 0.020 +MI9 plan-4 C01 0.020 +MI9 plan-4 C02 0.020 +MI9 plan-4 C03 0.020 +MI9 plan-4 C04 0.020 +MI9 plan-4 C15 0.020 +MI9 plan-4 C16 0.020 +MI9 plan-4 C40 0.020 +MI9 plan-4 C41 0.020 +MI9 plan-4 N14 0.020 +MI9 plan-5 C33 0.020 +MI9 plan-5 C34 0.020 +MI9 plan-5 O35 0.020 +MI9 plan-5 O36 0.020 +MI9 plan-6 C28 0.020 +MI9 plan-6 C29 0.020 +MI9 plan-6 C30 0.020 +MI9 plan-6 H6 0.020 +MI9 plan-7 C10 0.020 +MI9 plan-7 C11 0.020 +MI9 plan-7 O12 0.020 +MI9 plan-7 O13 0.020 +MI9 plan-8 C03 0.020 +MI9 plan-8 C04 0.020 +MI9 plan-8 C05 0.020 +MI9 plan-8 H15 0.020 +MI9 plan-9 C21 0.020 +MI9 plan-9 C22 0.020 +MI9 plan-9 C23 0.020 +MI9 plan-9 H19 0.020 +MI9 plan-10 C15 0.020 +MI9 plan-10 C16 0.020 +MI9 plan-10 C17 0.020 +MI9 plan-10 H28 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MI9 ring-1 C30 YES +MI9 ring-1 C08 YES +MI9 ring-1 C06 YES +MI9 ring-1 N31 YES +MI9 ring-1 C05 YES +MI9 ring-2 C27 YES +MI9 ring-2 C28 YES +MI9 ring-2 N24 YES +MI9 ring-2 C25 YES +MI9 ring-2 C23 YES +MI9 ring-3 C21 YES +MI9 ring-3 C20 YES +MI9 ring-3 C18 YES +MI9 ring-3 N37 YES +MI9 ring-3 C17 YES +MI9 ring-4 C15 YES +MI9 ring-4 N14 YES +MI9 ring-4 C03 YES +MI9 ring-4 C40 YES +MI9 ring-4 C02 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MI9 acedrg 311 'dictionary generator' +MI9 'acedrg_database' 12 'data source' +MI9 rdkit 2019.09.1 'Chemoinformatics tool' +MI9 servalcat 0.4.93 'optimization tool' +MI9 metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MKO.cif b/m/MKO.cif new file mode 100644 index 000000000..5b242bd64 --- /dev/null +++ b/m/MKO.cif @@ -0,0 +1,286 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +MKO MKO . NON-POLYMER 30 20 . + +data_comp_MKO +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +MKO V1 V1 V V 8.00 6.162 -17.588 -17.863 +MKO O1 O1 O O -1 6.344 -16.673 -16.126 +MKO C3 C3 C CR6 0 4.123 -16.294 -18.085 +MKO C4 C4 C CR6 0 5.100 -15.422 -18.674 +MKO C5 C5 C CR16 0 4.653 -14.154 -19.165 +MKO C6 C6 C CR16 0 3.317 -13.833 -19.052 +MKO O2 O2 O O -1 5.971 -18.935 -16.976 +MKO O3 O3 O OC -1 4.553 -17.394 -17.667 +MKO O4 O4 O OC -1 6.272 -15.838 -18.712 +MKO O7 O7 O O 1 2.409 -14.664 -18.496 +MKO C8 C8 C CR6 0 2.800 -15.882 -18.017 +MKO C9 C9 C CH3 0 1.709 -16.700 -17.431 +MKO O10 O10 O OC -1 7.797 -17.698 -17.838 +MKO O11 O11 O OC -1 5.864 -18.357 -19.281 +MKO C10 C10 C CR6 0 8.103 -18.221 -18.927 +MKO C11 C11 C CR6 0 6.993 -18.594 -19.746 +MKO C12 C12 C CR16 0 7.266 -19.203 -21.011 +MKO C13 C13 C CR16 0 8.580 -19.399 -21.380 +MKO O14 O14 O O 1 9.620 -19.042 -20.596 +MKO C15 C15 C CR6 0 9.392 -18.458 -19.382 +MKO C16 C16 C CH3 0 10.616 -18.113 -18.617 +MKO H2 H2 H H 0 5.253 -13.550 -19.558 +MKO H3 H3 H H 0 2.970 -13.004 -19.363 +MKO H5 H5 H H 0 1.864 -17.638 -17.600 +MKO H6 H6 H H 0 0.860 -16.453 -17.820 +MKO H7 H7 H H 0 1.664 -16.561 -16.476 +MKO H8 H8 H H 0 6.570 -19.464 -21.582 +MKO H9 H9 H H 0 8.816 -19.799 -22.210 +MKO H10 H10 H H 0 10.467 -17.318 -18.088 +MKO H11 H11 H H 0 11.352 -17.950 -19.221 +MKO H12 H12 H H 0 10.854 -18.839 -18.026 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MKO O1 O +MKO C3 C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(O){1|C<3>,1|H<1>} +MKO C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|C<4>,1|H<1>,1|O<2>} +MKO C5 C[6a](C[6a]C[6a]O)(C[6a]O[6a]H)(H){1|C<3>,1|O<1>} +MKO C6 C[6a](C[6a]C[6a]H)(O[6a]C[6a])(H){1|C<3>,1|C<4>,1|O<1>} +MKO O2 O +MKO O3 O(C[6a]C[6a]2) +MKO O4 O(C[6a]C[6a]2) +MKO O7 O[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|O<1>} +MKO C8 C[6a](C[6a]C[6a]O)(O[6a]C[6a])(CH3){1|C<3>,1|H<1>,1|O<1>} +MKO C9 C(C[6a]C[6a]O[6a])(H)3 +MKO O10 O(C[6a]C[6a]2) +MKO O11 O(C[6a]C[6a]2) +MKO C10 C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(O){1|C<3>,1|H<1>} +MKO C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|C<4>,1|H<1>,1|O<2>} +MKO C12 C[6a](C[6a]C[6a]O)(C[6a]O[6a]H)(H){1|C<3>,1|O<1>} +MKO C13 C[6a](C[6a]C[6a]H)(O[6a]C[6a])(H){1|C<3>,1|C<4>,1|O<1>} +MKO O14 O[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|O<1>} +MKO C15 C[6a](C[6a]C[6a]O)(O[6a]C[6a])(CH3){1|C<3>,1|H<1>,1|O<1>} +MKO C16 C(C[6a]C[6a]O[6a])(H)3 +MKO H2 H(C[6a]C[6a]2) +MKO H3 H(C[6a]C[6a]O[6a]) +MKO H5 H(CC[6a]HH) +MKO H6 H(CC[6a]HH) +MKO H7 H(CC[6a]HH) +MKO H8 H(C[6a]C[6a]2) +MKO H9 H(C[6a]C[6a]O[6a]) +MKO H10 H(CC[6a]HH) +MKO H11 H(CC[6a]HH) +MKO H12 H(CC[6a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +MKO O11 V1 SINGLE n 1.62 0.03 1.62 0.03 +MKO O4 V1 SINGLE n 1.94 0.15 1.94 0.15 +MKO O10 V1 SINGLE n 1.62 0.03 1.62 0.03 +MKO V1 O3 SINGLE n 1.62 0.03 1.62 0.03 +MKO V1 O2 SINGLE n 1.62 0.03 1.62 0.03 +MKO V1 O1 SINGLE n 1.94 0.15 1.94 0.15 +MKO C12 C13 DOUBLE y 1.381 0.0107 1.381 0.0107 +MKO C13 O14 SINGLE y 1.349 0.0100 1.349 0.0100 +MKO C11 C12 SINGLE y 1.435 0.0112 1.435 0.0112 +MKO O14 C15 DOUBLE y 1.363 0.0100 1.363 0.0100 +MKO O11 C11 SINGLE n 1.245 0.0100 1.245 0.0100 +MKO C10 C11 DOUBLE y 1.443 0.0200 1.443 0.0200 +MKO C10 C15 SINGLE y 1.382 0.0147 1.382 0.0147 +MKO C15 C16 SINGLE n 1.484 0.0100 1.484 0.0100 +MKO C5 C6 DOUBLE y 1.381 0.0107 1.381 0.0107 +MKO C6 O7 SINGLE y 1.349 0.0100 1.349 0.0100 +MKO C4 C5 SINGLE y 1.435 0.0112 1.435 0.0112 +MKO O10 C10 SINGLE n 1.249 0.0200 1.249 0.0200 +MKO O7 C8 DOUBLE y 1.363 0.0100 1.363 0.0100 +MKO C4 O4 SINGLE n 1.245 0.0100 1.245 0.0100 +MKO C3 C4 DOUBLE y 1.443 0.0200 1.443 0.0200 +MKO C3 C8 SINGLE y 1.382 0.0147 1.382 0.0147 +MKO C8 C9 SINGLE n 1.484 0.0100 1.484 0.0100 +MKO C3 O3 SINGLE n 1.249 0.0200 1.249 0.0200 +MKO C5 H2 SINGLE n 1.085 0.0150 0.938 0.0200 +MKO C6 H3 SINGLE n 1.085 0.0150 0.951 0.0200 +MKO C9 H5 SINGLE n 1.092 0.0100 0.966 0.0200 +MKO C9 H6 SINGLE n 1.092 0.0100 0.966 0.0200 +MKO C9 H7 SINGLE n 1.092 0.0100 0.966 0.0200 +MKO C12 H8 SINGLE n 1.085 0.0150 0.938 0.0200 +MKO C13 H9 SINGLE n 1.085 0.0150 0.951 0.0200 +MKO C16 H10 SINGLE n 1.092 0.0100 0.966 0.0200 +MKO C16 H11 SINGLE n 1.092 0.0100 0.966 0.0200 +MKO C16 H12 SINGLE n 1.092 0.0100 0.966 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +MKO V1 O11 C11 109.47 5.0 +MKO V1 O4 C4 109.47 5.0 +MKO V1 O10 C10 109.47 5.0 +MKO V1 O3 C3 109.47 5.0 +MKO C4 C3 C8 119.069 1.50 +MKO C4 C3 O3 116.111 1.50 +MKO C8 C3 O3 124.820 2.59 +MKO C5 C4 O4 124.627 1.50 +MKO C5 C4 C3 118.759 1.50 +MKO O4 C4 C3 116.614 1.50 +MKO C6 C5 C4 120.019 1.50 +MKO C6 C5 H2 119.657 1.50 +MKO C4 C5 H2 120.324 1.50 +MKO C5 C6 O7 123.198 1.50 +MKO C5 C6 H3 121.781 3.00 +MKO O7 C6 H3 115.021 3.00 +MKO C6 O7 C8 118.736 1.50 +MKO O7 C8 C3 120.220 1.50 +MKO O7 C8 C9 115.188 1.50 +MKO C3 C8 C9 124.592 2.30 +MKO C8 C9 H5 110.662 2.80 +MKO C8 C9 H6 110.662 2.80 +MKO C8 C9 H7 110.662 2.80 +MKO H5 C9 H6 109.222 2.84 +MKO H5 C9 H7 109.222 2.84 +MKO H6 C9 H7 109.222 2.84 +MKO C11 C10 C15 119.069 1.50 +MKO C11 C10 O10 116.111 1.50 +MKO C15 C10 O10 124.820 2.59 +MKO C12 C11 O11 124.627 1.50 +MKO C12 C11 C10 118.759 1.50 +MKO O11 C11 C10 116.614 1.50 +MKO C13 C12 C11 120.019 1.50 +MKO C13 C12 H8 119.657 1.50 +MKO C11 C12 H8 120.324 1.50 +MKO C12 C13 O14 123.198 1.50 +MKO C12 C13 H9 121.781 3.00 +MKO O14 C13 H9 115.021 3.00 +MKO C13 O14 C15 118.736 1.50 +MKO O14 C15 C10 120.220 1.50 +MKO O14 C15 C16 115.188 1.50 +MKO C10 C15 C16 124.592 2.30 +MKO C15 C16 H10 110.662 2.80 +MKO C15 C16 H11 110.662 2.80 +MKO C15 C16 H12 110.662 2.80 +MKO H10 C16 H11 109.222 2.84 +MKO H10 C16 H12 109.222 2.84 +MKO H11 C16 H12 109.222 2.84 +MKO O3 V1 O2 89.65 7.99 +MKO O3 V1 O4 89.65 7.99 +MKO O3 V1 O10 167.61 8.93 +MKO O3 V1 O11 89.65 7.99 +MKO O3 V1 O1 89.65 7.99 +MKO O2 V1 O4 168.53 10.06 +MKO O2 V1 O10 89.65 7.99 +MKO O2 V1 O11 89.65 7.99 +MKO O2 V1 O1 89.65 7.99 +MKO O4 V1 O10 89.65 7.99 +MKO O4 V1 O11 89.65 7.99 +MKO O4 V1 O1 89.65 7.99 +MKO O10 V1 O11 89.65 7.99 +MKO O10 V1 O1 89.65 7.99 +MKO O11 V1 O1 168.53 10.06 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +MKO const_0 O10 C10 C11 O11 0.000 0.0 1 +MKO const_1 O10 C10 C15 C16 0.000 0.0 1 +MKO const_2 O11 C11 C12 C13 180.000 0.0 1 +MKO const_3 C11 C12 C13 O14 0.000 0.0 1 +MKO const_4 C12 C13 O14 C15 0.000 0.0 1 +MKO const_5 C16 C15 O14 C13 180.000 0.0 1 +MKO sp2_sp3_1 O14 C15 C16 H10 150.000 20.0 6 +MKO const_6 O3 C3 C4 O4 0.000 0.0 1 +MKO const_7 O3 C3 C8 C9 0.000 0.0 1 +MKO const_8 O4 C4 C5 C6 180.000 0.0 1 +MKO const_9 C4 C5 C6 O7 0.000 0.0 1 +MKO const_10 C5 C6 O7 C8 0.000 0.0 1 +MKO const_11 C9 C8 O7 C6 180.000 0.0 1 +MKO sp2_sp3_2 O7 C8 C9 H5 150.000 20.0 6 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +MKO plan-1 C10 0.020 +MKO plan-1 C11 0.020 +MKO plan-1 C12 0.020 +MKO plan-1 C13 0.020 +MKO plan-1 C15 0.020 +MKO plan-1 C16 0.020 +MKO plan-1 H8 0.020 +MKO plan-1 H9 0.020 +MKO plan-1 O10 0.020 +MKO plan-1 O11 0.020 +MKO plan-1 O14 0.020 +MKO plan-2 C3 0.020 +MKO plan-2 C4 0.020 +MKO plan-2 C5 0.020 +MKO plan-2 C6 0.020 +MKO plan-2 C8 0.020 +MKO plan-2 C9 0.020 +MKO plan-2 H2 0.020 +MKO plan-2 H3 0.020 +MKO plan-2 O3 0.020 +MKO plan-2 O4 0.020 +MKO plan-2 O7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MKO ring-1 C10 YES +MKO ring-1 C11 YES +MKO ring-1 C12 YES +MKO ring-1 C13 YES +MKO ring-1 O14 YES +MKO ring-1 C15 YES +MKO ring-2 C3 YES +MKO ring-2 C4 YES +MKO ring-2 C5 YES +MKO ring-2 C6 YES +MKO ring-2 O7 YES +MKO ring-2 C8 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MKO acedrg 311 'dictionary generator' +MKO 'acedrg_database' 12 'data source' +MKO rdkit 2019.09.1 'Chemoinformatics tool' +MKO servalcat 0.4.93 'optimization tool' +MKO metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MM1.cif b/m/MM1.cif index 1d9cbe9c1..07bd9e789 100644 --- a/m/MM1.cif +++ b/m/MM1.cif @@ -7,57 +7,58 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MM1 MM1 '. ' NON-POLYMER 39 15 . +MM1 MM1 "1,4,8,11-TETRAAZA-CYCLOTETRADECANE CU(II)" NON-POLYMER 38 14 . data_comp_MM1 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MM1 H14 H H 0.000 -1.058 27.699 2.605 -MM1 N14 N NT1 1.000 -1.848 28.236 2.308 -MM1 CU1 CU CU 0.000 -1.828 29.984 3.299 -MM1 C1 C CH2 0.000 -1.664 28.359 0.841 -MM1 H12 H H 0.000 -2.536 28.867 0.367 -MM1 H11A H H 0.000 -1.743 27.366 0.340 -MM1 C13 C CH2 0.000 -3.123 27.556 2.638 -MM1 H131 H H 0.000 -3.953 27.871 1.963 -MM1 H132 H H 0.000 -3.101 26.473 2.373 -MM1 C12 C CH2 0.000 -3.462 27.778 4.099 -MM1 H121 H H 0.000 -4.464 27.372 4.371 -MM1 H122 H H 0.000 -2.849 27.143 4.780 -MM1 N11 N NT1 1.000 -3.334 29.221 4.402 -MM1 H11 H H 0.000 -4.184 29.676 4.138 -MM1 C10 C CH2 0.000 -3.246 29.530 5.830 -MM1 H101 H H 0.000 -4.018 28.985 6.422 -MM1 H102 H H 0.000 -2.336 29.085 6.296 -MM1 C9 C CH2 0.000 -3.319 31.024 6.049 -MM1 H91 H H 0.000 -4.173 31.457 5.478 -MM1 H92 H H 0.000 -3.650 31.246 7.090 -MM1 C8 C CH2 0.000 -2.046 31.774 5.734 -MM1 H81 H H 0.000 -2.054 32.809 6.149 -MM1 H82 H H 0.000 -1.173 31.379 6.305 -MM1 N7 N NT1 1.000 -1.810 31.760 4.273 -MM1 HN7 H H 0.000 -2.620 32.245 3.942 -MM1 C6 C CH2 0.000 -0.543 32.420 3.948 -MM1 H61 H H 0.000 -0.538 33.495 4.246 -MM1 H62 H H 0.000 0.294 32.072 4.598 -MM1 C5 C CH2 0.000 -0.246 32.233 2.491 -MM1 H51 H H 0.000 -0.907 32.845 1.834 -MM1 H52 H H 0.000 0.726 32.687 2.188 -MM1 N4 N NT1 1.000 -0.321 30.788 2.191 -MM1 HN4 H H 0.000 0.512 30.307 2.464 -MM1 C3 C CH2 0.000 -0.379 30.547 0.729 -MM1 H31 H H 0.000 -1.253 31.046 0.250 -MM1 H32 H H 0.000 0.428 31.083 0.177 -MM1 C2 C CH2 0.000 -0.357 29.056 0.479 -MM1 H22 H H 0.000 0.503 28.580 1.006 -MM1 H21 H H 0.000 -0.072 28.837 -0.576 +MM1 CU1 CU1 CU CU 0.00 -1.837 30.015 3.291 +MM1 C1 C1 C CH2 0 -1.709 28.335 0.796 +MM1 C2 C2 C CH2 0 -0.415 29.035 0.411 +MM1 C3 C3 C CH2 0 -0.356 30.522 0.720 +MM1 N4 N4 N N31 1 -0.271 30.802 2.164 +MM1 C5 C5 C CH2 0 -0.180 32.234 2.502 +MM1 C6 C6 C CH2 0 -0.512 32.474 3.951 +MM1 N7 N7 N N31 1 -1.784 31.826 4.322 +MM1 C8 C8 C CH2 0 -2.013 31.723 5.774 +MM1 C9 C9 C CH2 0 -3.325 31.035 6.114 +MM1 C10 C10 C CH2 0 -3.365 29.538 5.850 +MM1 N11 N11 N N31 1 -3.400 29.215 4.413 +MM1 C12 C12 C CH2 0 -3.424 27.770 4.115 +MM1 C13 C13 C CH2 0 -3.106 27.507 2.667 +MM1 N14 N14 N N31 1 -1.876 28.208 2.254 +MM1 H11A H11A H H 0 -1.717 27.442 0.391 +MM1 H12 H12 H H 0 -2.469 28.834 0.424 +MM1 H21 H21 H H 0 -0.266 28.909 -0.552 +MM1 H22 H22 H H 0 0.330 28.590 0.872 +MM1 H31 H31 H H 0 -1.153 30.961 0.350 +MM1 H32 H32 H H 0 0.427 30.907 0.270 +MM1 HN4 HN4 H H 0 0.493 30.395 2.503 +MM1 H51 H51 H H 0 -0.800 32.752 1.945 +MM1 H52 H52 H H 0 0.727 32.555 2.322 +MM1 H61 H61 H H 0 -0.579 33.438 4.110 +MM1 H62 H62 H H 0 0.218 32.125 4.506 +MM1 HN7 HN7 H H 0 -2.468 32.331 3.949 +MM1 H81 H81 H H 0 -2.019 32.624 6.163 +MM1 H82 H82 H H 0 -1.272 31.229 6.187 +MM1 H91 H91 H H 0 -4.045 31.462 5.600 +MM1 H92 H92 H H 0 -3.524 31.191 7.063 +MM1 H101 H101 H H 0 -4.161 29.162 6.284 +MM1 H102 H102 H H 0 -2.579 29.116 6.260 +MM1 H11 H11 H H 0 -4.170 29.583 4.045 +MM1 H121 H121 H H 0 -4.311 27.409 4.320 +MM1 H122 H122 H H 0 -2.769 27.301 4.674 +MM1 H131 H131 H H 0 -3.863 27.803 2.117 +MM1 H132 H132 H H 0 -2.993 26.544 2.532 +MM1 H14 H14 H H 0 -1.161 27.723 2.596 loop_ _chem_comp_tree.comp_id @@ -65,101 +66,145 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -MM1 H14 n/a N14 START -MM1 N14 H14 C13 . -MM1 CU1 N14 . . -MM1 C1 N14 H11A . -MM1 H12 C1 . . -MM1 H11A C1 . . -MM1 C13 N14 C12 . -MM1 H131 C13 . . -MM1 H132 C13 . . -MM1 C12 C13 N11 . -MM1 H121 C12 . . -MM1 H122 C12 . . -MM1 N11 C12 C10 . -MM1 H11 N11 . . -MM1 C10 N11 C9 . -MM1 H101 C10 . . -MM1 H102 C10 . . -MM1 C9 C10 C8 . -MM1 H91 C9 . . -MM1 H92 C9 . . -MM1 C8 C9 N7 . -MM1 H81 C8 . . -MM1 H82 C8 . . -MM1 N7 C8 C6 . -MM1 HN7 N7 . . -MM1 C6 N7 C5 . -MM1 H61 C6 . . -MM1 H62 C6 . . -MM1 C5 C6 N4 . -MM1 H51 C5 . . -MM1 H52 C5 . . -MM1 N4 C5 C3 . -MM1 HN4 N4 . . -MM1 C3 N4 C2 . -MM1 H31 C3 . . -MM1 H32 C3 . . -MM1 C2 C3 H21 . -MM1 H22 C2 . . -MM1 H21 C2 . END -MM1 CU1 N4 . ADD -MM1 CU1 N7 . ADD -MM1 CU1 N11 . ADD -MM1 C1 C2 . ADD +MM1 H14 n/a N14 START +MM1 N14 H14 C13 . +MM1 CU1 N14 . . +MM1 C1 N14 H11A . +MM1 H12 C1 . . +MM1 H11A C1 . . +MM1 C13 N14 C12 . +MM1 H131 C13 . . +MM1 H132 C13 . . +MM1 C12 C13 N11 . +MM1 H121 C12 . . +MM1 H122 C12 . . +MM1 N11 C12 C10 . +MM1 H11 N11 . . +MM1 C10 N11 C9 . +MM1 H101 C10 . . +MM1 H102 C10 . . +MM1 C9 C10 C8 . +MM1 H91 C9 . . +MM1 H92 C9 . . +MM1 C8 C9 N7 . +MM1 H81 C8 . . +MM1 H82 C8 . . +MM1 N7 C8 C6 . +MM1 HN7 N7 . . +MM1 C6 N7 C5 . +MM1 H61 C6 . . +MM1 H62 C6 . . +MM1 C5 C6 N4 . +MM1 H51 C5 . . +MM1 H52 C5 . . +MM1 N4 C5 C3 . +MM1 HN4 N4 . . +MM1 C3 N4 C2 . +MM1 H31 C3 . . +MM1 H32 C3 . . +MM1 C2 C3 H21 . +MM1 H22 C2 . . +MM1 H21 C2 . END +MM1 CU1 N4 . ADD +MM1 CU1 N7 . ADD +MM1 CU1 N11 . ADD +MM1 C1 C2 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MM1 C1 C(CCHH)(NCH)(H)2 +MM1 C2 C(CHHN)2(H)2 +MM1 C3 C(CCHH)(NCH)(H)2 +MM1 N4 N(CCHH)2(H) +MM1 C5 C(CHHN)(NCH)(H)2 +MM1 C6 C(CHHN)(NCH)(H)2 +MM1 N7 N(CCHH)2(H) +MM1 C8 C(CCHH)(NCH)(H)2 +MM1 C9 C(CHHN)2(H)2 +MM1 C10 C(CCHH)(NCH)(H)2 +MM1 N11 N(CCHH)2(H) +MM1 C12 C(CHHN)(NCH)(H)2 +MM1 C13 C(CHHN)(NCH)(H)2 +MM1 N14 N(CCHH)2(H) +MM1 H11A H(CCHN) +MM1 H12 H(CCHN) +MM1 H21 H(CCCH) +MM1 H22 H(CCCH) +MM1 H31 H(CCHN) +MM1 H32 H(CCHN) +MM1 HN4 H(NCC) +MM1 H51 H(CCHN) +MM1 H52 H(CCHN) +MM1 H61 H(CCHN) +MM1 H62 H(CCHN) +MM1 HN7 H(NCC) +MM1 H81 H(CCHN) +MM1 H82 H(CCHN) +MM1 H91 H(CCCH) +MM1 H92 H(CCCH) +MM1 H101 H(CCHN) +MM1 H102 H(CCHN) +MM1 H11 H(NCC) +MM1 H121 H(CCHN) +MM1 H122 H(CCHN) +MM1 H131 H(CCHN) +MM1 H132 H(CCHN) +MM1 H14 H(NCC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MM1 CU1 N4 single 2.085 0.020 2.085 0.020 -MM1 CU1 N7 single 2.085 0.020 2.085 0.020 -MM1 CU1 N11 single 2.085 0.020 2.085 0.020 -MM1 CU1 N14 single 2.085 0.020 2.085 0.020 -MM1 C1 C2 single 1.524 0.020 1.524 0.020 -MM1 C1 N14 single 1.472 0.020 1.472 0.020 -MM1 H11A C1 single 1.089 0.010 0.989 0.005 -MM1 H12 C1 single 1.089 0.010 0.989 0.005 -MM1 C2 C3 single 1.524 0.020 1.524 0.020 -MM1 H21 C2 single 1.089 0.010 0.989 0.005 -MM1 H22 C2 single 1.089 0.010 0.989 0.005 -MM1 C3 N4 single 1.472 0.020 1.472 0.020 -MM1 H31 C3 single 1.089 0.010 0.989 0.005 -MM1 H32 C3 single 1.089 0.010 0.989 0.005 -MM1 N4 C5 single 1.472 0.020 1.472 0.020 -MM1 HN4 N4 single 1.036 0.016 0.914 0.007 -MM1 C5 C6 single 1.524 0.020 1.524 0.020 -MM1 H51 C5 single 1.089 0.010 0.989 0.005 -MM1 H52 C5 single 1.089 0.010 0.989 0.005 -MM1 C6 N7 single 1.472 0.020 1.472 0.020 -MM1 H61 C6 single 1.089 0.010 0.989 0.005 -MM1 H62 C6 single 1.089 0.010 0.989 0.005 -MM1 N7 C8 single 1.472 0.020 1.472 0.020 -MM1 HN7 N7 single 1.036 0.016 0.914 0.007 -MM1 C8 C9 single 1.524 0.020 1.524 0.020 -MM1 H81 C8 single 1.089 0.010 0.989 0.005 -MM1 H82 C8 single 1.089 0.010 0.989 0.005 -MM1 C9 C10 single 1.524 0.020 1.524 0.020 -MM1 H91 C9 single 1.089 0.010 0.989 0.005 -MM1 H92 C9 single 1.089 0.010 0.989 0.005 -MM1 C10 N11 single 1.472 0.020 1.472 0.020 -MM1 H101 C10 single 1.089 0.010 0.989 0.005 -MM1 H102 C10 single 1.089 0.010 0.989 0.005 -MM1 N11 C12 single 1.472 0.020 1.472 0.020 -MM1 H11 N11 single 1.036 0.016 0.914 0.007 -MM1 C12 C13 single 1.524 0.020 1.524 0.020 -MM1 H121 C12 single 1.089 0.010 0.989 0.005 -MM1 H122 C12 single 1.089 0.010 0.989 0.005 -MM1 C13 N14 single 1.472 0.020 1.472 0.020 -MM1 H131 C13 single 1.089 0.010 0.989 0.005 -MM1 H132 C13 single 1.089 0.010 0.989 0.005 -MM1 N14 H14 single 1.036 0.016 0.914 0.007 +MM1 CU1 N4 SINGLE n 1.99 0.05 1.99 0.05 +MM1 CU1 N7 SINGLE n 1.99 0.05 1.99 0.05 +MM1 CU1 N11 SINGLE n 1.99 0.05 1.99 0.05 +MM1 CU1 N14 SINGLE n 1.99 0.05 1.99 0.05 +MM1 C1 C2 SINGLE n 1.515 0.0175 1.515 0.0175 +MM1 C1 N14 SINGLE n 1.468 0.0100 1.468 0.0100 +MM1 C2 C3 SINGLE n 1.515 0.0175 1.515 0.0175 +MM1 C3 N4 SINGLE n 1.468 0.0100 1.468 0.0100 +MM1 N4 C5 SINGLE n 1.470 0.0113 1.470 0.0113 +MM1 C5 C6 SINGLE n 1.510 0.0200 1.510 0.0200 +MM1 C6 N7 SINGLE n 1.470 0.0113 1.470 0.0113 +MM1 N7 C8 SINGLE n 1.468 0.0100 1.468 0.0100 +MM1 C8 C9 SINGLE n 1.515 0.0175 1.515 0.0175 +MM1 C9 C10 SINGLE n 1.515 0.0175 1.515 0.0175 +MM1 C10 N11 SINGLE n 1.468 0.0100 1.468 0.0100 +MM1 N11 C12 SINGLE n 1.470 0.0113 1.470 0.0113 +MM1 C12 C13 SINGLE n 1.510 0.0200 1.510 0.0200 +MM1 C13 N14 SINGLE n 1.470 0.0113 1.470 0.0113 +MM1 C1 H11A SINGLE n 1.092 0.0100 0.979 0.0178 +MM1 C1 H12 SINGLE n 1.092 0.0100 0.979 0.0178 +MM1 C2 H21 SINGLE n 1.092 0.0100 0.982 0.0163 +MM1 C2 H22 SINGLE n 1.092 0.0100 0.982 0.0163 +MM1 C3 H31 SINGLE n 1.092 0.0100 0.979 0.0178 +MM1 C3 H32 SINGLE n 1.092 0.0100 0.979 0.0178 +MM1 N4 HN4 SINGLE n 1.018 0.0520 0.927 0.0200 +MM1 C5 H51 SINGLE n 1.092 0.0100 0.979 0.0178 +MM1 C5 H52 SINGLE n 1.092 0.0100 0.979 0.0178 +MM1 C6 H61 SINGLE n 1.092 0.0100 0.979 0.0178 +MM1 C6 H62 SINGLE n 1.092 0.0100 0.979 0.0178 +MM1 N7 HN7 SINGLE n 1.018 0.0520 0.927 0.0200 +MM1 C8 H81 SINGLE n 1.092 0.0100 0.979 0.0178 +MM1 C8 H82 SINGLE n 1.092 0.0100 0.979 0.0178 +MM1 C9 H91 SINGLE n 1.092 0.0100 0.982 0.0163 +MM1 C9 H92 SINGLE n 1.092 0.0100 0.982 0.0163 +MM1 C10 H101 SINGLE n 1.092 0.0100 0.979 0.0178 +MM1 C10 H102 SINGLE n 1.092 0.0100 0.979 0.0178 +MM1 N11 H11 SINGLE n 1.018 0.0520 0.927 0.0200 +MM1 C12 H121 SINGLE n 1.092 0.0100 0.979 0.0178 +MM1 C12 H122 SINGLE n 1.092 0.0100 0.979 0.0178 +MM1 C13 H131 SINGLE n 1.092 0.0100 0.979 0.0178 +MM1 C13 H132 SINGLE n 1.092 0.0100 0.979 0.0178 +MM1 N14 H14 SINGLE n 1.018 0.0520 0.927 0.0200 loop_ _chem_comp_angle.comp_id @@ -168,96 +213,96 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MM1 H14 N14 CU1 109.500 3.000 -MM1 H14 N14 C1 109.500 3.000 -MM1 H14 N14 C13 109.500 3.000 -MM1 CU1 N14 C1 109.500 3.000 -MM1 CU1 N14 C13 109.500 3.000 -MM1 C1 N14 C13 109.500 3.000 -MM1 N14 CU1 N4 90.000 3.000 -MM1 N14 CU1 N7 180.000 3.000 -MM1 N14 CU1 N11 90.000 3.000 -MM1 N4 CU1 N7 90.000 3.000 -MM1 N4 CU1 N11 180.000 3.000 -MM1 N7 CU1 N11 90.000 3.000 -MM1 N14 C1 H12 109.500 3.000 -MM1 N14 C1 H11A 109.500 3.000 -MM1 N14 C1 C2 109.500 3.000 -MM1 H12 C1 H11A 107.900 3.000 -MM1 H12 C1 C2 109.470 3.000 -MM1 H11A C1 C2 109.470 3.000 -MM1 N14 C13 H131 109.500 3.000 -MM1 N14 C13 H132 109.500 3.000 -MM1 N14 C13 C12 109.500 3.000 -MM1 H131 C13 H132 107.900 3.000 -MM1 H131 C13 C12 109.470 3.000 -MM1 H132 C13 C12 109.470 3.000 -MM1 C13 C12 H121 109.470 3.000 -MM1 C13 C12 H122 109.470 3.000 -MM1 C13 C12 N11 109.500 3.000 -MM1 H121 C12 H122 107.900 3.000 -MM1 H121 C12 N11 109.500 3.000 -MM1 H122 C12 N11 109.500 3.000 -MM1 C12 N11 H11 109.500 3.000 -MM1 C12 N11 C10 109.500 3.000 -MM1 C12 N11 CU1 109.500 3.000 -MM1 H11 N11 C10 109.500 3.000 -MM1 H11 N11 CU1 109.500 3.000 -MM1 C10 N11 CU1 109.500 3.000 -MM1 N11 C10 H101 109.500 3.000 -MM1 N11 C10 H102 109.500 3.000 -MM1 N11 C10 C9 109.500 3.000 -MM1 H101 C10 H102 107.900 3.000 -MM1 H101 C10 C9 109.470 3.000 -MM1 H102 C10 C9 109.470 3.000 -MM1 C10 C9 H91 109.470 3.000 -MM1 C10 C9 H92 109.470 3.000 -MM1 C10 C9 C8 111.000 3.000 -MM1 H91 C9 H92 107.900 3.000 -MM1 H91 C9 C8 109.470 3.000 -MM1 H92 C9 C8 109.470 3.000 -MM1 C9 C8 H81 109.470 3.000 -MM1 C9 C8 H82 109.470 3.000 -MM1 C9 C8 N7 109.500 3.000 -MM1 H81 C8 H82 107.900 3.000 -MM1 H81 C8 N7 109.500 3.000 -MM1 H82 C8 N7 109.500 3.000 -MM1 C8 N7 HN7 109.500 3.000 -MM1 C8 N7 C6 109.500 3.000 -MM1 C8 N7 CU1 109.500 3.000 -MM1 HN7 N7 C6 109.500 3.000 -MM1 HN7 N7 CU1 109.500 3.000 -MM1 C6 N7 CU1 109.500 3.000 -MM1 N7 C6 H61 109.500 3.000 -MM1 N7 C6 H62 109.500 3.000 -MM1 N7 C6 C5 109.500 3.000 -MM1 H61 C6 H62 107.900 3.000 -MM1 H61 C6 C5 109.470 3.000 -MM1 H62 C6 C5 109.470 3.000 -MM1 C6 C5 H51 109.470 3.000 -MM1 C6 C5 H52 109.470 3.000 -MM1 C6 C5 N4 109.500 3.000 -MM1 H51 C5 H52 107.900 3.000 -MM1 H51 C5 N4 109.500 3.000 -MM1 H52 C5 N4 109.500 3.000 -MM1 C5 N4 HN4 109.500 3.000 -MM1 C5 N4 C3 109.500 3.000 -MM1 C5 N4 CU1 109.500 3.000 -MM1 HN4 N4 C3 109.500 3.000 -MM1 HN4 N4 CU1 109.500 3.000 -MM1 C3 N4 CU1 109.500 3.000 -MM1 N4 C3 H31 109.500 3.000 -MM1 N4 C3 H32 109.500 3.000 -MM1 N4 C3 C2 109.500 3.000 -MM1 H31 C3 H32 107.900 3.000 -MM1 H31 C3 C2 109.470 3.000 -MM1 H32 C3 C2 109.470 3.000 -MM1 C3 C2 H22 109.470 3.000 -MM1 C3 C2 H21 109.470 3.000 -MM1 C3 C2 C1 111.000 3.000 -MM1 H22 C2 H21 107.900 3.000 -MM1 H22 C2 C1 109.470 3.000 -MM1 H21 C2 C1 109.470 3.000 +MM1 CU1 N4 C3 109.47 5.0 +MM1 CU1 N4 C5 109.47 5.0 +MM1 CU1 N4 HN4 109.47 5.0 +MM1 CU1 N7 C6 109.47 5.0 +MM1 CU1 N7 C8 109.47 5.0 +MM1 CU1 N7 HN7 109.47 5.0 +MM1 CU1 N11 C10 109.47 5.0 +MM1 CU1 N11 C12 109.47 5.0 +MM1 CU1 N11 H11 109.47 5.0 +MM1 CU1 N14 C1 109.47 5.0 +MM1 CU1 N14 C13 109.47 5.0 +MM1 CU1 N14 H14 109.47 5.0 +MM1 C2 C1 N14 111.841 1.96 +MM1 C2 C1 H11A 109.341 1.50 +MM1 C2 C1 H12 109.341 1.50 +MM1 N14 C1 H11A 109.162 1.50 +MM1 N14 C1 H12 109.162 1.50 +MM1 H11A C1 H12 107.932 1.94 +MM1 C1 C2 C3 113.297 3.00 +MM1 C1 C2 H21 108.968 1.50 +MM1 C1 C2 H22 108.968 1.50 +MM1 C3 C2 H21 108.968 1.50 +MM1 C3 C2 H22 108.968 1.50 +MM1 H21 C2 H22 107.601 2.35 +MM1 C2 C3 N4 111.841 1.96 +MM1 C2 C3 H31 109.341 1.50 +MM1 C2 C3 H32 109.341 1.50 +MM1 N4 C3 H31 109.162 1.50 +MM1 N4 C3 H32 109.162 1.50 +MM1 H31 C3 H32 107.932 1.94 +MM1 C3 N4 C5 112.827 2.06 +MM1 C3 N4 HN4 109.705 3.00 +MM1 C5 N4 HN4 108.825 3.00 +MM1 N4 C5 C6 112.139 3.00 +MM1 N4 C5 H51 109.389 1.62 +MM1 N4 C5 H52 109.389 1.62 +MM1 C6 C5 H51 109.245 1.50 +MM1 C6 C5 H52 109.245 1.50 +MM1 H51 C5 H52 107.969 1.50 +MM1 C5 C6 N7 112.139 3.00 +MM1 C5 C6 H61 109.245 1.50 +MM1 C5 C6 H62 109.245 1.50 +MM1 N7 C6 H61 109.389 1.62 +MM1 N7 C6 H62 109.389 1.62 +MM1 H61 C6 H62 107.969 1.50 +MM1 C6 N7 C8 112.827 2.06 +MM1 C6 N7 HN7 108.825 3.00 +MM1 C8 N7 HN7 109.705 3.00 +MM1 N7 C8 C9 111.841 1.96 +MM1 N7 C8 H81 109.162 1.50 +MM1 N7 C8 H82 109.162 1.50 +MM1 C9 C8 H81 109.341 1.50 +MM1 C9 C8 H82 109.341 1.50 +MM1 H81 C8 H82 107.932 1.94 +MM1 C8 C9 C10 113.297 3.00 +MM1 C8 C9 H91 108.968 1.50 +MM1 C8 C9 H92 108.968 1.50 +MM1 C10 C9 H91 108.968 1.50 +MM1 C10 C9 H92 108.968 1.50 +MM1 H91 C9 H92 107.601 2.35 +MM1 C9 C10 N11 111.841 1.96 +MM1 C9 C10 H101 109.341 1.50 +MM1 C9 C10 H102 109.341 1.50 +MM1 N11 C10 H101 109.162 1.50 +MM1 N11 C10 H102 109.162 1.50 +MM1 H101 C10 H102 107.932 1.94 +MM1 C10 N11 C12 112.827 2.06 +MM1 C10 N11 H11 109.705 3.00 +MM1 C12 N11 H11 108.825 3.00 +MM1 N11 C12 C13 112.139 3.00 +MM1 N11 C12 H121 109.389 1.62 +MM1 N11 C12 H122 109.389 1.62 +MM1 C13 C12 H121 109.245 1.50 +MM1 C13 C12 H122 109.245 1.50 +MM1 H121 C12 H122 107.969 1.50 +MM1 C12 C13 N14 112.139 3.00 +MM1 C12 C13 H131 109.245 1.50 +MM1 C12 C13 H132 109.245 1.50 +MM1 N14 C13 H131 109.389 1.62 +MM1 N14 C13 H132 109.389 1.62 +MM1 H131 C13 H132 107.969 1.50 +MM1 C1 N14 C13 112.827 2.06 +MM1 C1 N14 H14 109.705 3.00 +MM1 C13 N14 H14 108.825 3.00 +MM1 N4 CU1 N11 180.0 9.61 +MM1 N4 CU1 N14 90.1 5.84 +MM1 N4 CU1 N7 90.1 5.84 +MM1 N11 CU1 N14 90.1 5.84 +MM1 N11 CU1 N7 90.1 5.84 +MM1 N14 CU1 N7 180.0 9.61 loop_ _chem_comp_tor.comp_id @@ -269,24 +314,20 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MM1 var_1 H14 N14 CU1 N4 75.515 20.000 3 -MM1 var_2 N14 CU1 N4 C5 167.898 20.000 3 -MM1 var_3 N14 CU1 N7 C8 -67.530 20.000 3 -MM1 var_4 N14 CU1 N11 C12 10.667 20.000 3 -MM1 var_5 H14 N14 C1 C2 -59.788 20.000 3 -MM1 var_6 N14 C1 C2 C3 180.000 20.000 3 -MM1 var_7 H14 N14 C13 C12 79.758 20.000 3 -MM1 var_8 N14 C13 C12 N11 180.000 20.000 3 -MM1 var_9 C13 C12 N11 C10 -163.002 20.000 3 -MM1 var_10 C12 N11 C10 C9 -171.871 20.000 3 -MM1 var_11 N11 C10 C9 C8 180.000 20.000 3 -MM1 var_12 C10 C9 C8 N7 180.000 20.000 3 -MM1 var_13 C9 C8 N7 C6 -176.980 20.000 3 -MM1 var_14 C8 N7 C6 C5 172.657 20.000 3 -MM1 var_15 N7 C6 C5 N4 180.000 20.000 3 -MM1 var_16 C6 C5 N4 C3 165.707 20.000 3 -MM1 var_17 C5 N4 C3 C2 176.101 20.000 3 -MM1 var_18 N4 C3 C2 C1 180.000 20.000 3 +MM1 sp3_sp3_1 N14 C1 C2 C3 180.000 10.0 3 +MM1 sp3_sp3_2 C2 C1 N14 C13 180.000 10.0 3 +MM1 sp3_sp3_3 C13 C12 N11 C10 -60.000 10.0 3 +MM1 sp3_sp3_4 N11 C12 C13 N14 180.000 10.0 3 +MM1 sp3_sp3_5 C12 C13 N14 C1 -60.000 10.0 3 +MM1 sp3_sp3_6 C1 C2 C3 N4 180.000 10.0 3 +MM1 sp3_sp3_7 C2 C3 N4 C5 180.000 10.0 3 +MM1 sp3_sp3_8 C6 C5 N4 C3 -60.000 10.0 3 +MM1 sp3_sp3_9 N4 C5 C6 N7 180.000 10.0 3 +MM1 sp3_sp3_10 C5 C6 N7 C8 -60.000 10.0 3 +MM1 sp3_sp3_11 C9 C8 N7 C6 180.000 10.0 3 +MM1 sp3_sp3_12 N7 C8 C9 C10 180.000 10.0 3 +MM1 sp3_sp3_13 N11 C10 C9 C8 180.000 10.0 3 +MM1 sp3_sp3_14 C9 C10 N11 C12 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -296,8 +337,18 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -MM1 chir_01 N4 CU1 C3 C5 negativ -MM1 chir_02 N7 CU1 C6 C8 positiv -MM1 chir_03 N11 CU1 C10 C12 positiv -MM1 chir_04 N14 CU1 C1 C13 positiv -MM1 chir_05 CU1 N14 N7 N4 cross2 +MM1 chir_1 N4 C5 C3 HN4 both +MM1 chir_2 N7 C6 C8 HN7 both +MM1 chir_3 N11 C12 C10 H11 both +MM1 chir_4 N14 C13 C1 H14 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MM1 acedrg 311 'dictionary generator' +MM1 'acedrg_database' 12 'data source' +MM1 rdkit 2019.09.1 'Chemoinformatics tool' +MM1 servalcat 0.4.93 'optimization tool' +MM1 metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MM2.cif b/m/MM2.cif new file mode 100644 index 000000000..4d10d7cbf --- /dev/null +++ b/m/MM2.cif @@ -0,0 +1,639 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +MM2 MM2 "1,1'-[1,4-PHENYLENEBIS(METHYLENE)]BIS[1,4,8,11-TETRAAZA-CYCLOTETRADECANE]CU(II)2" NON-POLYMER 90 36 . + +data_comp_MM2 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +MM2 CU1 CU1 CU CU 0.00 -5.543 0.263 0.893 +MM2 CU2 CU2 CU CU 0.00 5.547 -0.065 -1.094 +MM2 C1 C1 C CH2 0 -6.142 -2.194 -0.575 +MM2 C2 C2 C CH2 0 -4.837 -2.529 0.125 +MM2 C3 C3 C CH2 0 -3.641 -1.666 -0.269 +MM2 N4 N4 N N30 0 -3.587 -0.287 0.322 +MM2 C5 C5 C CH2 0 -2.918 -0.240 1.665 +MM2 C6 C6 C CH2 0 -3.575 0.695 2.661 +MM2 N7 N7 N N31 0 -4.989 0.323 2.845 +MM2 C8 C8 C CH2 0 -5.755 1.113 3.826 +MM2 C9 C9 C CH2 0 -6.626 2.184 3.190 +MM2 C10 C10 C CH2 0 -7.718 1.683 2.255 +MM2 N11 N11 N N31 0 -7.219 1.451 0.889 +MM2 C12 C12 C CH2 0 -8.222 0.960 -0.079 +MM2 C13 C13 C CH2 0 -7.766 -0.304 -0.766 +MM2 N14 N14 N N31 0 -6.817 -1.059 0.072 +MM2 C4 C4 C CH2 0 5.702 -2.095 -3.324 +MM2 C7 C7 C CH2 0 4.310 -1.506 -3.424 +MM2 C11 C11 C CH2 0 3.478 -1.489 -2.130 +MM2 N1 N1 N N30 0 3.444 -0.191 -1.377 +MM2 C14 C14 C CH2 0 3.254 -0.347 0.103 +MM2 C15 C15 C CH2 0 3.787 0.800 0.954 +MM2 N2 N2 N N31 0 5.231 0.931 0.695 +MM2 C16 C16 C CH2 0 5.781 2.290 0.562 +MM2 C17 C17 C CH2 0 7.202 2.358 -0.013 +MM2 C18 C18 C CH2 0 8.076 1.129 -0.306 +MM2 N3 N3 N N31 0 7.426 -0.182 -0.132 +MM2 C19 C19 C CH2 0 8.213 -1.354 -0.563 +MM2 C20 C20 C CH2 0 7.470 -2.172 -1.580 +MM2 N5 N5 N N31 0 6.563 -1.343 -2.395 +MM2 C21 C21 C CR16 0 0.562 1.761 -0.735 +MM2 C22 C22 C CR6 0 1.099 0.866 -1.653 +MM2 C23 C23 C CR16 0 0.237 -0.052 -2.240 +MM2 C24 C24 C CR16 0 -1.108 -0.078 -1.921 +MM2 C25 C25 C CR6 0 -1.645 0.810 -0.997 +MM2 C26 C26 C CR16 0 -0.785 1.736 -0.416 +MM2 C27 C27 C CH2 0 2.587 0.878 -1.987 +MM2 C28 C28 C CH2 0 -3.126 0.772 -0.627 +MM2 H11A H11A H H 0 -6.732 -2.974 -0.546 +MM2 H12 H12 H H 0 -5.966 -1.987 -1.519 +MM2 H21A H21A H H 0 -4.617 -3.468 -0.058 +MM2 H22 H22 H H 0 -4.972 -2.455 1.095 +MM2 H31 H31 H H 0 -3.631 -1.595 -1.249 +MM2 H32 H32 H H 0 -2.823 -2.149 -0.020 +MM2 H51 H51 H H 0 -1.981 0.021 1.566 +MM2 H52 H52 H H 0 -2.921 -1.138 2.060 +MM2 H61 H61 H H 0 -3.514 1.617 2.335 +MM2 H62 H62 H H 0 -3.102 0.644 3.518 +MM2 HN7 HN7 H H 0 -5.031 -0.561 3.133 +MM2 H81 H81 H H 0 -5.140 1.538 4.461 +MM2 H82 H82 H H 0 -6.325 0.506 4.342 +MM2 H91 H91 H H 0 -6.047 2.802 2.693 +MM2 H92 H92 H H 0 -7.045 2.709 3.906 +MM2 H101 H101 H H 0 -8.440 2.346 2.227 +MM2 H102 H102 H H 0 -8.097 0.849 2.610 +MM2 H11 H11 H H 0 -6.905 2.253 0.543 +MM2 H121 H121 H H 0 -8.381 1.649 -0.756 +MM2 H122 H122 H H 0 -9.075 0.784 0.372 +MM2 H131 H131 H H 0 -7.344 -0.068 -1.619 +MM2 H132 H132 H H 0 -8.546 -0.864 -0.960 +MM2 H14 H14 H H 0 -7.290 -1.402 0.795 +MM2 H41 H41 H H 0 6.114 -2.091 -4.212 +MM2 H42 H42 H H 0 5.631 -3.030 -3.037 +MM2 H71 H71 H H 0 3.811 -2.009 -4.104 +MM2 H72 H72 H H 0 4.389 -0.590 -3.765 +MM2 H111 H111 H H 0 3.827 -2.191 -1.539 +MM2 H112 H112 H H 0 2.563 -1.748 -2.355 +MM2 H141 H141 H H 0 3.713 -1.161 0.400 +MM2 H142 H142 H H 0 2.303 -0.469 0.303 +MM2 H151 H151 H H 0 3.637 0.603 1.902 +MM2 H152 H152 H H 0 3.313 1.631 0.738 +MM2 HN2 HN2 H H 0 5.621 0.535 1.431 +MM2 H161 H161 H H 0 5.778 2.716 1.444 +MM2 H162 H162 H H 0 5.190 2.821 -0.014 +MM2 H171 H171 H H 0 7.722 2.940 0.584 +MM2 H172 H172 H H 0 7.148 2.874 -0.847 +MM2 H181 H181 H H 0 8.864 1.165 0.276 +MM2 H182 H182 H H 0 8.403 1.199 -1.228 +MM2 HN3 HN3 H H 0 7.325 -0.328 0.769 +MM2 H191 H191 H H 0 8.409 -1.917 0.215 +MM2 H192 H192 H H 0 9.070 -1.071 -0.948 +MM2 H201 H201 H H 0 6.957 -2.865 -1.112 +MM2 H202 H202 H H 0 8.118 -2.620 -2.164 +MM2 HN5 HN5 H H 0 7.078 -0.769 -2.910 +MM2 H21 H21 H H 0 1.126 2.391 -0.316 +MM2 H23 H23 H H 0 0.575 -0.672 -2.865 +MM2 H24 H24 H H 0 -1.668 -0.716 -2.333 +MM2 H26 H26 H H 0 -1.123 2.348 0.218 +MM2 H271 H271 H H 0 2.672 0.834 -2.974 +MM2 H272 H272 H H 0 2.957 1.758 -1.718 +MM2 H281 H281 H H 0 -3.367 1.654 -0.239 +MM2 H282 H282 H H 0 -3.648 0.687 -1.468 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MM2 C1 C(CCHH)(NCH)(H)2 +MM2 C2 C(CHHN)2(H)2 +MM2 C3 C(CCHH)(NCC)(H)2 +MM2 N4 N(CC[6a]HH)(CCHH)2 +MM2 C5 C(CHHN)(NCC)(H)2 +MM2 C6 C(CHHN)(NCH)(H)2 +MM2 N7 N(CCHH)2(H) +MM2 C8 C(CCHH)(NCH)(H)2 +MM2 C9 C(CHHN)2(H)2 +MM2 C10 C(CCHH)(NCH)(H)2 +MM2 N11 N(CCHH)2(H) +MM2 C12 C(CHHN)(NCH)(H)2 +MM2 C13 C(CHHN)(NCH)(H)2 +MM2 N14 N(CCHH)2(H) +MM2 C4 C(CCHH)(NCH)(H)2 +MM2 C7 C(CHHN)2(H)2 +MM2 C11 C(CCHH)(NCC)(H)2 +MM2 N1 N(CC[6a]HH)(CCHH)2 +MM2 C14 C(CHHN)(NCC)(H)2 +MM2 C15 C(CHHN)(NCH)(H)2 +MM2 N2 N(CCHH)2(H) +MM2 C16 C(CCHH)(NCH)(H)2 +MM2 C17 C(CHHN)2(H)2 +MM2 C18 C(CCHH)(NCH)(H)2 +MM2 N3 N(CCHH)2(H) +MM2 C19 C(CHHN)(NCH)(H)2 +MM2 C20 C(CHHN)(NCH)(H)2 +MM2 N5 N(CCHH)2(H) +MM2 C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +MM2 C22 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +MM2 C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +MM2 C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +MM2 C25 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +MM2 C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +MM2 C27 C(C[6a]C[6a]2)(NCC)(H)2 +MM2 C28 C(C[6a]C[6a]2)(NCC)(H)2 +MM2 H11A H(CCHN) +MM2 H12 H(CCHN) +MM2 H21A H(CCCH) +MM2 H22 H(CCCH) +MM2 H31 H(CCHN) +MM2 H32 H(CCHN) +MM2 H51 H(CCHN) +MM2 H52 H(CCHN) +MM2 H61 H(CCHN) +MM2 H62 H(CCHN) +MM2 HN7 H(NCC) +MM2 H81 H(CCHN) +MM2 H82 H(CCHN) +MM2 H91 H(CCCH) +MM2 H92 H(CCCH) +MM2 H101 H(CCHN) +MM2 H102 H(CCHN) +MM2 H11 H(NCC) +MM2 H121 H(CCHN) +MM2 H122 H(CCHN) +MM2 H131 H(CCHN) +MM2 H132 H(CCHN) +MM2 H14 H(NCC) +MM2 H41 H(CCHN) +MM2 H42 H(CCHN) +MM2 H71 H(CCCH) +MM2 H72 H(CCCH) +MM2 H111 H(CCHN) +MM2 H112 H(CCHN) +MM2 H141 H(CCHN) +MM2 H142 H(CCHN) +MM2 H151 H(CCHN) +MM2 H152 H(CCHN) +MM2 HN2 H(NCC) +MM2 H161 H(CCHN) +MM2 H162 H(CCHN) +MM2 H171 H(CCCH) +MM2 H172 H(CCCH) +MM2 H181 H(CCHN) +MM2 H182 H(CCHN) +MM2 HN3 H(NCC) +MM2 H191 H(CCHN) +MM2 H192 H(CCHN) +MM2 H201 H(CCHN) +MM2 H202 H(CCHN) +MM2 HN5 H(NCC) +MM2 H21 H(C[6a]C[6a]2) +MM2 H23 H(C[6a]C[6a]2) +MM2 H24 H(C[6a]C[6a]2) +MM2 H26 H(C[6a]C[6a]2) +MM2 H271 H(CC[6a]HN) +MM2 H272 H(CC[6a]HN) +MM2 H281 H(CC[6a]HN) +MM2 H282 H(CC[6a]HN) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +MM2 CU1 N4 SINGLE n 2.0 0.04 2.0 0.04 +MM2 CU1 N7 SINGLE n 2.0 0.04 2.0 0.04 +MM2 CU1 N11 SINGLE n 2.0 0.04 2.0 0.04 +MM2 CU1 N14 SINGLE n 2.0 0.04 2.0 0.04 +MM2 CU2 N1 SINGLE n 2.030 0.04 2.030 0.04 +MM2 CU2 N2 SINGLE n 2.030 0.04 2.030 0.04 +MM2 CU2 N3 SINGLE n 2.030 0.04 2.030 0.04 +MM2 CU2 N5 SINGLE n 2.030 0.04 2.030 0.04 +MM2 C1 C2 SINGLE n 1.515 0.0175 1.515 0.0175 +MM2 C1 N14 SINGLE n 1.468 0.0100 1.468 0.0100 +MM2 C2 C3 SINGLE n 1.514 0.0193 1.514 0.0193 +MM2 C3 N4 SINGLE n 1.469 0.0141 1.469 0.0141 +MM2 N4 C5 SINGLE n 1.470 0.0131 1.470 0.0131 +MM2 N4 C28 SINGLE n 1.473 0.0100 1.473 0.0100 +MM2 C5 C6 SINGLE n 1.513 0.0200 1.513 0.0200 +MM2 C6 N7 SINGLE n 1.470 0.0113 1.470 0.0113 +MM2 N7 C8 SINGLE n 1.468 0.0100 1.468 0.0100 +MM2 C8 C9 SINGLE n 1.515 0.0175 1.515 0.0175 +MM2 C9 C10 SINGLE n 1.515 0.0175 1.515 0.0175 +MM2 C10 N11 SINGLE n 1.468 0.0100 1.468 0.0100 +MM2 N11 C12 SINGLE n 1.470 0.0113 1.470 0.0113 +MM2 C12 C13 SINGLE n 1.510 0.0200 1.510 0.0200 +MM2 C13 N14 SINGLE n 1.470 0.0113 1.470 0.0113 +MM2 C4 C7 SINGLE n 1.515 0.0175 1.515 0.0175 +MM2 C4 N5 SINGLE n 1.468 0.0100 1.468 0.0100 +MM2 C7 C11 SINGLE n 1.514 0.0193 1.514 0.0193 +MM2 C11 N1 SINGLE n 1.469 0.0141 1.469 0.0141 +MM2 N1 C14 SINGLE n 1.470 0.0131 1.470 0.0131 +MM2 N1 C27 SINGLE n 1.473 0.0100 1.473 0.0100 +MM2 C14 C15 SINGLE n 1.513 0.0200 1.513 0.0200 +MM2 C15 N2 SINGLE n 1.470 0.0113 1.470 0.0113 +MM2 N2 C16 SINGLE n 1.468 0.0100 1.468 0.0100 +MM2 C16 C17 SINGLE n 1.515 0.0175 1.515 0.0175 +MM2 C17 C18 SINGLE n 1.515 0.0175 1.515 0.0175 +MM2 C18 N3 SINGLE n 1.468 0.0100 1.468 0.0100 +MM2 N3 C19 SINGLE n 1.470 0.0113 1.470 0.0113 +MM2 C19 C20 SINGLE n 1.510 0.0200 1.510 0.0200 +MM2 C20 N5 SINGLE n 1.470 0.0113 1.470 0.0113 +MM2 C21 C22 DOUBLE y 1.388 0.0100 1.388 0.0100 +MM2 C21 C26 SINGLE y 1.384 0.0132 1.384 0.0132 +MM2 C22 C23 SINGLE y 1.388 0.0100 1.388 0.0100 +MM2 C22 C27 SINGLE n 1.513 0.0116 1.513 0.0116 +MM2 C23 C24 DOUBLE y 1.384 0.0132 1.384 0.0132 +MM2 C24 C25 SINGLE y 1.388 0.0100 1.388 0.0100 +MM2 C25 C26 DOUBLE y 1.388 0.0100 1.388 0.0100 +MM2 C25 C28 SINGLE n 1.513 0.0116 1.513 0.0116 +MM2 C1 H11A SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 C1 H12 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 C2 H21A SINGLE n 1.092 0.0100 0.982 0.0163 +MM2 C2 H22 SINGLE n 1.092 0.0100 0.982 0.0163 +MM2 C3 H31 SINGLE n 1.092 0.0100 0.980 0.0176 +MM2 C3 H32 SINGLE n 1.092 0.0100 0.980 0.0176 +MM2 C5 H51 SINGLE n 1.092 0.0100 0.980 0.0176 +MM2 C5 H52 SINGLE n 1.092 0.0100 0.980 0.0176 +MM2 C6 H61 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 C6 H62 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 N7 HN7 SINGLE n 1.018 0.0520 0.927 0.0200 +MM2 C8 H81 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 C8 H82 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 C9 H91 SINGLE n 1.092 0.0100 0.982 0.0163 +MM2 C9 H92 SINGLE n 1.092 0.0100 0.982 0.0163 +MM2 C10 H101 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 C10 H102 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 N11 H11 SINGLE n 1.018 0.0520 0.927 0.0200 +MM2 C12 H121 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 C12 H122 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 C13 H131 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 C13 H132 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 N14 H14 SINGLE n 1.018 0.0520 0.927 0.0200 +MM2 C4 H41 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 C4 H42 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 C7 H71 SINGLE n 1.092 0.0100 0.982 0.0163 +MM2 C7 H72 SINGLE n 1.092 0.0100 0.982 0.0163 +MM2 C11 H111 SINGLE n 1.092 0.0100 0.980 0.0176 +MM2 C11 H112 SINGLE n 1.092 0.0100 0.980 0.0176 +MM2 C14 H141 SINGLE n 1.092 0.0100 0.980 0.0176 +MM2 C14 H142 SINGLE n 1.092 0.0100 0.980 0.0176 +MM2 C15 H151 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 C15 H152 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 N2 HN2 SINGLE n 1.018 0.0520 0.927 0.0200 +MM2 C16 H161 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 C16 H162 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 C17 H171 SINGLE n 1.092 0.0100 0.982 0.0163 +MM2 C17 H172 SINGLE n 1.092 0.0100 0.982 0.0163 +MM2 C18 H181 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 C18 H182 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 N3 HN3 SINGLE n 1.018 0.0520 0.927 0.0200 +MM2 C19 H191 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 C19 H192 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 C20 H201 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 C20 H202 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 N5 HN5 SINGLE n 1.018 0.0520 0.927 0.0200 +MM2 C21 H21 SINGLE n 1.085 0.0150 0.944 0.0143 +MM2 C23 H23 SINGLE n 1.085 0.0150 0.944 0.0143 +MM2 C24 H24 SINGLE n 1.085 0.0150 0.944 0.0143 +MM2 C26 H26 SINGLE n 1.085 0.0150 0.944 0.0143 +MM2 C27 H271 SINGLE n 1.092 0.0100 0.991 0.0200 +MM2 C27 H272 SINGLE n 1.092 0.0100 0.991 0.0200 +MM2 C28 H281 SINGLE n 1.092 0.0100 0.991 0.0200 +MM2 C28 H282 SINGLE n 1.092 0.0100 0.991 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +MM2 CU1 N4 C3 109.47 5.0 +MM2 CU1 N4 C5 109.47 5.0 +MM2 CU1 N4 C28 109.47 5.0 +MM2 CU1 N7 C6 109.47 5.0 +MM2 CU1 N7 C8 109.47 5.0 +MM2 CU1 N7 HN7 109.47 5.0 +MM2 CU1 N11 C10 109.47 5.0 +MM2 CU1 N11 C12 109.47 5.0 +MM2 CU1 N11 H11 109.47 5.0 +MM2 CU1 N14 C1 109.47 5.0 +MM2 CU1 N14 C13 109.47 5.0 +MM2 CU1 N14 H14 109.47 5.0 +MM2 CU2 N1 C11 109.47 5.0 +MM2 CU2 N1 C14 109.47 5.0 +MM2 CU2 N1 C27 109.47 5.0 +MM2 CU2 N2 C15 109.47 5.0 +MM2 CU2 N2 C16 109.47 5.0 +MM2 CU2 N2 HN2 109.47 5.0 +MM2 CU2 N3 C18 109.47 5.0 +MM2 CU2 N3 C19 109.47 5.0 +MM2 CU2 N3 HN3 109.47 5.0 +MM2 CU2 N5 C4 109.47 5.0 +MM2 CU2 N5 C20 109.47 5.0 +MM2 CU2 N5 HN5 109.47 5.0 +MM2 C2 C1 N14 111.841 1.96 +MM2 C2 C1 H11A 109.341 1.50 +MM2 C2 C1 H12 109.341 1.50 +MM2 N14 C1 H11A 109.162 1.50 +MM2 N14 C1 H12 109.162 1.50 +MM2 H11A C1 H12 107.932 1.94 +MM2 C1 C2 C3 113.554 3.00 +MM2 C1 C2 H21A 108.968 1.50 +MM2 C1 C2 H22 108.968 1.50 +MM2 C3 C2 H21A 108.948 1.50 +MM2 C3 C2 H22 108.948 1.50 +MM2 H21A C2 H22 107.601 2.35 +MM2 C2 C3 N4 114.041 2.24 +MM2 C2 C3 H31 108.861 1.50 +MM2 C2 C3 H32 108.861 1.50 +MM2 N4 C3 H31 108.784 1.50 +MM2 N4 C3 H32 108.784 1.50 +MM2 H31 C3 H32 107.637 1.50 +MM2 C3 N4 C5 111.852 3.00 +MM2 C3 N4 C28 111.016 2.97 +MM2 C5 N4 C28 110.852 1.89 +MM2 N4 C5 C6 112.815 2.45 +MM2 N4 C5 H51 109.020 1.50 +MM2 N4 C5 H52 109.020 1.50 +MM2 C6 C5 H51 108.988 1.50 +MM2 C6 C5 H52 108.988 1.50 +MM2 H51 C5 H52 107.919 1.50 +MM2 C5 C6 N7 112.179 3.00 +MM2 C5 C6 H61 109.465 1.50 +MM2 C5 C6 H62 109.465 1.50 +MM2 N7 C6 H61 109.389 1.62 +MM2 N7 C6 H62 109.389 1.62 +MM2 H61 C6 H62 107.969 1.50 +MM2 C6 N7 C8 112.827 2.06 +MM2 C6 N7 HN7 108.825 3.00 +MM2 C8 N7 HN7 109.705 3.00 +MM2 N7 C8 C9 111.841 1.96 +MM2 N7 C8 H81 109.162 1.50 +MM2 N7 C8 H82 109.162 1.50 +MM2 C9 C8 H81 109.341 1.50 +MM2 C9 C8 H82 109.341 1.50 +MM2 H81 C8 H82 107.932 1.94 +MM2 C8 C9 C10 113.297 3.00 +MM2 C8 C9 H91 108.968 1.50 +MM2 C8 C9 H92 108.968 1.50 +MM2 C10 C9 H91 108.968 1.50 +MM2 C10 C9 H92 108.968 1.50 +MM2 H91 C9 H92 107.601 2.35 +MM2 C9 C10 N11 111.841 1.96 +MM2 C9 C10 H101 109.341 1.50 +MM2 C9 C10 H102 109.341 1.50 +MM2 N11 C10 H101 109.162 1.50 +MM2 N11 C10 H102 109.162 1.50 +MM2 H101 C10 H102 107.932 1.94 +MM2 C10 N11 C12 112.827 2.06 +MM2 C10 N11 H11 109.705 3.00 +MM2 C12 N11 H11 108.825 3.00 +MM2 N11 C12 C13 112.139 3.00 +MM2 N11 C12 H121 109.389 1.62 +MM2 N11 C12 H122 109.389 1.62 +MM2 C13 C12 H121 109.245 1.50 +MM2 C13 C12 H122 109.245 1.50 +MM2 H121 C12 H122 107.969 1.50 +MM2 C12 C13 N14 112.139 3.00 +MM2 C12 C13 H131 109.245 1.50 +MM2 C12 C13 H132 109.245 1.50 +MM2 N14 C13 H131 109.389 1.62 +MM2 N14 C13 H132 109.389 1.62 +MM2 H131 C13 H132 107.969 1.50 +MM2 C1 N14 C13 112.827 2.06 +MM2 C1 N14 H14 109.705 3.00 +MM2 C13 N14 H14 108.825 3.00 +MM2 C7 C4 N5 111.841 1.96 +MM2 C7 C4 H41 109.341 1.50 +MM2 C7 C4 H42 109.341 1.50 +MM2 N5 C4 H41 109.162 1.50 +MM2 N5 C4 H42 109.162 1.50 +MM2 H41 C4 H42 107.932 1.94 +MM2 C4 C7 C11 113.554 3.00 +MM2 C4 C7 H71 108.968 1.50 +MM2 C4 C7 H72 108.968 1.50 +MM2 C11 C7 H71 108.948 1.50 +MM2 C11 C7 H72 108.948 1.50 +MM2 H71 C7 H72 107.601 2.35 +MM2 C7 C11 N1 114.041 2.24 +MM2 C7 C11 H111 108.861 1.50 +MM2 C7 C11 H112 108.861 1.50 +MM2 N1 C11 H111 108.784 1.50 +MM2 N1 C11 H112 108.784 1.50 +MM2 H111 C11 H112 107.637 1.50 +MM2 C11 N1 C14 111.852 3.00 +MM2 C11 N1 C27 111.016 2.97 +MM2 C14 N1 C27 110.852 1.89 +MM2 N1 C14 C15 112.815 2.45 +MM2 N1 C14 H141 109.020 1.50 +MM2 N1 C14 H142 109.020 1.50 +MM2 C15 C14 H141 108.988 1.50 +MM2 C15 C14 H142 108.988 1.50 +MM2 H141 C14 H142 107.919 1.50 +MM2 C14 C15 N2 112.179 3.00 +MM2 C14 C15 H151 109.465 1.50 +MM2 C14 C15 H152 109.465 1.50 +MM2 N2 C15 H151 109.389 1.62 +MM2 N2 C15 H152 109.389 1.62 +MM2 H151 C15 H152 107.969 1.50 +MM2 C15 N2 C16 112.827 2.06 +MM2 C15 N2 HN2 108.825 3.00 +MM2 C16 N2 HN2 109.705 3.00 +MM2 N2 C16 C17 111.841 1.96 +MM2 N2 C16 H161 109.162 1.50 +MM2 N2 C16 H162 109.162 1.50 +MM2 C17 C16 H161 109.341 1.50 +MM2 C17 C16 H162 109.341 1.50 +MM2 H161 C16 H162 107.932 1.94 +MM2 C16 C17 C18 113.297 3.00 +MM2 C16 C17 H171 108.968 1.50 +MM2 C16 C17 H172 108.968 1.50 +MM2 C18 C17 H171 108.968 1.50 +MM2 C18 C17 H172 108.968 1.50 +MM2 H171 C17 H172 107.601 2.35 +MM2 C17 C18 N3 111.841 1.96 +MM2 C17 C18 H181 109.341 1.50 +MM2 C17 C18 H182 109.341 1.50 +MM2 N3 C18 H181 109.162 1.50 +MM2 N3 C18 H182 109.162 1.50 +MM2 H181 C18 H182 107.932 1.94 +MM2 C18 N3 C19 112.827 2.06 +MM2 C18 N3 HN3 109.705 3.00 +MM2 C19 N3 HN3 108.825 3.00 +MM2 N3 C19 C20 112.139 3.00 +MM2 N3 C19 H191 109.389 1.62 +MM2 N3 C19 H192 109.389 1.62 +MM2 C20 C19 H191 109.245 1.50 +MM2 C20 C19 H192 109.245 1.50 +MM2 H191 C19 H192 107.969 1.50 +MM2 C19 C20 N5 112.139 3.00 +MM2 C19 C20 H201 109.245 1.50 +MM2 C19 C20 H202 109.245 1.50 +MM2 N5 C20 H201 109.389 1.62 +MM2 N5 C20 H202 109.389 1.62 +MM2 H201 C20 H202 107.969 1.50 +MM2 C4 N5 C20 112.827 2.06 +MM2 C4 N5 HN5 109.705 3.00 +MM2 C20 N5 HN5 108.825 3.00 +MM2 C22 C21 C26 120.784 1.50 +MM2 C22 C21 H21 119.595 1.50 +MM2 C26 C21 H21 119.622 1.50 +MM2 C21 C22 C23 118.429 1.50 +MM2 C21 C22 C27 120.787 1.50 +MM2 C23 C22 C27 120.787 1.50 +MM2 C22 C23 C24 120.784 1.50 +MM2 C22 C23 H23 119.595 1.50 +MM2 C24 C23 H23 119.622 1.50 +MM2 C23 C24 C25 120.784 1.50 +MM2 C23 C24 H24 119.622 1.50 +MM2 C25 C24 H24 119.595 1.50 +MM2 C24 C25 C26 118.429 1.50 +MM2 C24 C25 C28 120.787 1.50 +MM2 C26 C25 C28 120.787 1.50 +MM2 C21 C26 C25 120.784 1.50 +MM2 C21 C26 H26 119.622 1.50 +MM2 C25 C26 H26 119.595 1.50 +MM2 N1 C27 C22 113.238 2.75 +MM2 N1 C27 H271 108.917 1.50 +MM2 N1 C27 H272 108.917 1.50 +MM2 C22 C27 H271 108.995 1.50 +MM2 C22 C27 H272 108.995 1.50 +MM2 H271 C27 H272 107.886 1.50 +MM2 N4 C28 C25 113.238 2.75 +MM2 N4 C28 H281 108.917 1.50 +MM2 N4 C28 H282 108.917 1.50 +MM2 C25 C28 H281 108.995 1.50 +MM2 C25 C28 H282 108.995 1.50 +MM2 H281 C28 H282 107.886 1.50 +MM2 N11 CU1 N14 89.66 6.32 +MM2 N11 CU1 N4 172.67 10.55 +MM2 N11 CU1 N7 89.66 6.32 +MM2 N14 CU1 N4 89.66 6.32 +MM2 N14 CU1 N7 172.67 10.55 +MM2 N4 CU1 N7 89.66 6.32 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +MM2 sp3_sp3_1 N14 C1 C2 C3 180.000 10.0 3 +MM2 sp3_sp3_2 C2 C1 N14 C13 180.000 10.0 3 +MM2 sp3_sp3_3 C13 C12 N11 C10 -60.000 10.0 3 +MM2 sp3_sp3_4 N11 C12 C13 N14 180.000 10.0 3 +MM2 sp3_sp3_5 C12 C13 N14 C1 -60.000 10.0 3 +MM2 sp3_sp3_6 N5 C4 C7 C11 180.000 10.0 3 +MM2 sp3_sp3_7 C7 C4 N5 C20 180.000 10.0 3 +MM2 sp3_sp3_8 N1 C11 C7 C4 180.000 10.0 3 +MM2 sp3_sp3_9 C7 C11 N1 C14 -60.000 10.0 3 +MM2 sp3_sp3_10 C15 C14 N1 C11 180.000 10.0 3 +MM2 sp3_sp3_11 C22 C27 N1 C11 -60.000 10.0 3 +MM2 sp3_sp3_12 N1 C14 C15 N2 180.000 10.0 3 +MM2 sp3_sp3_13 C14 C15 N2 C16 -60.000 10.0 3 +MM2 sp3_sp3_14 C1 C2 C3 N4 180.000 10.0 3 +MM2 sp3_sp3_15 C17 C16 N2 C15 180.000 10.0 3 +MM2 sp3_sp3_16 N2 C16 C17 C18 180.000 10.0 3 +MM2 sp3_sp3_17 C16 C17 C18 N3 180.000 10.0 3 +MM2 sp3_sp3_18 C17 C18 N3 C19 180.000 10.0 3 +MM2 sp3_sp3_19 C20 C19 N3 C18 -60.000 10.0 3 +MM2 sp3_sp3_20 N3 C19 C20 N5 180.000 10.0 3 +MM2 sp3_sp3_21 C19 C20 N5 C4 -60.000 10.0 3 +MM2 const_0 C26 C21 C22 C27 180.000 0.0 1 +MM2 const_1 C22 C21 C26 C25 0.000 0.0 1 +MM2 const_2 C27 C22 C23 C24 180.000 0.0 1 +MM2 sp2_sp3_1 C21 C22 C27 N1 -90.000 20.0 6 +MM2 sp3_sp3_22 C2 C3 N4 C5 -60.000 10.0 3 +MM2 const_3 C22 C23 C24 C25 0.000 0.0 1 +MM2 const_4 C23 C24 C25 C28 180.000 0.0 1 +MM2 const_5 C28 C25 C26 C21 180.000 0.0 1 +MM2 sp2_sp3_2 C24 C25 C28 N4 -90.000 20.0 6 +MM2 sp3_sp3_23 C25 C28 N4 C3 -60.000 10.0 3 +MM2 sp3_sp3_24 C6 C5 N4 C3 180.000 10.0 3 +MM2 sp3_sp3_25 N4 C5 C6 N7 180.000 10.0 3 +MM2 sp3_sp3_26 C5 C6 N7 C8 -60.000 10.0 3 +MM2 sp3_sp3_27 C9 C8 N7 C6 180.000 10.0 3 +MM2 sp3_sp3_28 N7 C8 C9 C10 180.000 10.0 3 +MM2 sp3_sp3_29 N11 C10 C9 C8 180.000 10.0 3 +MM2 sp3_sp3_30 C9 C10 N11 C12 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +MM2 chir_1 N4 C5 C28 C3 both +MM2 chir_2 N1 C14 C27 C11 both +MM2 chir_3 N7 C6 C8 HN7 both +MM2 chir_4 N11 C12 C10 H11 both +MM2 chir_5 N14 C13 C1 H14 both +MM2 chir_6 N2 C15 C16 HN2 both +MM2 chir_7 N3 C19 C18 HN3 both +MM2 chir_8 N5 C20 C4 HN5 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +MM2 plan-1 C21 0.020 +MM2 plan-1 C22 0.020 +MM2 plan-1 C23 0.020 +MM2 plan-1 C24 0.020 +MM2 plan-1 C25 0.020 +MM2 plan-1 C26 0.020 +MM2 plan-1 C27 0.020 +MM2 plan-1 C28 0.020 +MM2 plan-1 H21 0.020 +MM2 plan-1 H23 0.020 +MM2 plan-1 H24 0.020 +MM2 plan-1 H26 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MM2 ring-1 C21 YES +MM2 ring-1 C22 YES +MM2 ring-1 C23 YES +MM2 ring-1 C24 YES +MM2 ring-1 C25 YES +MM2 ring-1 C26 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MM2 acedrg 311 'dictionary generator' +MM2 'acedrg_database' 12 'data source' +MM2 rdkit 2019.09.1 'Chemoinformatics tool' +MM2 servalcat 0.4.93 'optimization tool' +MM2 metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MM5.cif b/m/MM5.cif index 565350629..64a80d034 100644 --- a/m/MM5.cif +++ b/m/MM5.cif @@ -7,101 +7,105 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MM5 MM5 '1,1'-[1,4-PHENYLENEBIS(METHYLENE)]BI' NON-POLYMER 86 38 . +MM5 MM5 "1,1'-[1,4-PHENYLENEBIS(METHYLENE)]BIS[1,4,8,11-TETRAAZACYCLOTETRADECANE]NI(II)" NON-POLYMER 84 36 . data_comp_MM5 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -MM5 H32 H H 0.000 -MM5 C3 C CH2 0.000 -MM5 H31 H H 0.000 -MM5 C2 C CH2 0.000 -MM5 H21 H H 0.000 -MM5 H22 H H 0.000 -MM5 C1 C CH2 0.000 -MM5 H12 H H 0.000 -MM5 H11 H H 0.000 -MM5 N4 N NT 0.000 -MM5 NI1 NI NI 0.000 -MM5 N14 N N 0.000 -MM5 C5 C CH2 0.000 -MM5 H51 H H 0.000 -MM5 H52 H H 0.000 -MM5 C6 C CH2 0.000 -MM5 H61 H H 0.000 -MM5 H62 H H 0.000 -MM5 N7 N N 0.000 -MM5 C8 C CH2 0.000 -MM5 H81 H H 0.000 -MM5 H82 H H 0.000 -MM5 C9 C CH2 0.000 -MM5 H91 H H 0.000 -MM5 H92 H H 0.000 -MM5 C10 C CH2 0.000 -MM5 H101 H H 0.000 -MM5 H102 H H 0.000 -MM5 N11 N N 0.000 -MM5 C12 C CH2 0.000 -MM5 H121 H H 0.000 -MM5 H122 H H 0.000 -MM5 C13 C CH2 0.000 -MM5 H132 H H 0.000 -MM5 H131 H H 0.000 -MM5 C28 C CH2 0.000 -MM5 H281 H H 0.000 -MM5 H282 H H 0.000 -MM5 C11 C CR6 0.000 -MM5 C7 C CR16 0.000 -MM5 H7 H H 0.000 -MM5 C14 C CR16 0.000 -MM5 H14 H H 0.000 -MM5 C15 C CR16 0.000 -MM5 H15 H H 0.000 -MM5 C16 C CR6 0.000 -MM5 C4 C CR16 0.000 -MM5 H4 H H 0.000 -MM5 C17 C CH2 0.000 -MM5 H171 H H 0.000 -MM5 H172 H H 0.000 -MM5 N1 N NT 0.000 -MM5 NI2 NI NI 0.000 -MM5 N2 N N 0.000 -MM5 C19 C CH2 0.000 -MM5 H191 H H 0.000 -MM5 H192 H H 0.000 -MM5 C18 C CH2 0.000 -MM5 H182 H H 0.000 -MM5 H181 H H 0.000 -MM5 N5 N N 0.000 -MM5 C25 C CH2 0.000 -MM5 H251 H H 0.000 -MM5 H252 H H 0.000 -MM5 C26 C CH2 0.000 -MM5 H261 H H 0.000 -MM5 H262 H H 0.000 -MM5 C27 C CH2 0.000 -MM5 H272 H H 0.000 -MM5 H271 H H 0.000 -MM5 C24 C CH2 0.000 -MM5 H241 H H 0.000 -MM5 H242 H H 0.000 -MM5 C23 C CH2 0.000 -MM5 H232 H H 0.000 -MM5 H231 H H 0.000 -MM5 N3 N N 0.000 -MM5 C22 C CH2 0.000 -MM5 H221 H H 0.000 -MM5 H222 H H 0.000 -MM5 C21 C CH2 0.000 -MM5 H211 H H 0.000 -MM5 H212 H H 0.000 -MM5 C20 C CH2 0.000 -MM5 H202 H H 0.000 -MM5 H201 H H 0.000 +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +MM5 NI1 NI1 NI NI 3.00 5.665 -0.274 -0.281 +MM5 NI2 NI2 NI NI 3.00 -5.652 0.263 -0.659 +MM5 C13 C13 C CH2 0 7.747 1.811 -0.850 +MM5 N14 N14 N N -1 6.312 1.718 -0.496 +MM5 C1 C1 C CH2 0 5.697 2.709 0.450 +MM5 C12 C12 C CH2 0 8.269 0.491 -1.317 +MM5 N11 N11 N N -1 7.712 -0.602 -0.506 +MM5 C10 C10 C CH2 0 8.152 -2.003 -0.772 +MM5 C9 C9 C CH2 0 7.449 -2.994 0.135 +MM5 C8 C8 C CH2 0 6.036 -3.346 -0.294 +MM5 N7 N7 N N -1 5.060 -2.224 -0.067 +MM5 C6 C6 C CH2 0 4.317 -2.144 1.196 +MM5 C5 C5 C CH2 0 3.290 -1.020 1.182 +MM5 N4 N4 N N30 0 3.589 0.101 0.245 +MM5 C3 C3 C CH2 0 3.478 1.470 0.856 +MM5 C2 C2 C CH2 0 4.761 2.049 1.448 +MM5 C4 C4 C CR16 0 -0.592 1.415 -1.419 +MM5 C7 C7 C CR16 0 0.786 1.324 -1.323 +MM5 C11 C11 C CR6 0 1.418 0.092 -1.194 +MM5 C14 C14 C CR16 0 0.621 -1.046 -1.205 +MM5 C15 C15 C CR16 0 -0.756 -0.956 -1.300 +MM5 C16 C16 C CR6 0 -1.390 0.277 -1.399 +MM5 C17 C17 C CH2 0 -2.908 0.367 -1.503 +MM5 N1 N1 N N30 0 -3.695 0.625 -0.257 +MM5 C18 C18 C CH2 0 -3.718 2.059 0.144 +MM5 C19 C19 C CH2 0 -4.679 2.925 -0.655 +MM5 N2 N2 N N -1 -5.942 2.211 -0.891 +MM5 C20 C20 C CH2 0 -7.272 2.815 -0.520 +MM5 C21 C21 C CH2 0 -8.213 1.795 0.092 +MM5 C22 C22 C CH2 0 -8.644 0.696 -0.860 +MM5 N3 N3 N N -1 -7.475 -0.061 -1.446 +MM5 C23 C23 C CH2 0 -7.623 -1.489 -1.794 +MM5 C24 C24 C CH2 0 -6.898 -2.326 -0.804 +MM5 N5 N5 N N -1 -6.217 -1.461 0.173 +MM5 C25 C25 C CH2 0 -5.256 -2.064 1.153 +MM5 C26 C26 C CH2 0 -3.813 -1.762 0.797 +MM5 C27 C27 C CH2 0 -3.403 -0.283 0.908 +MM5 C28 C28 C CH2 0 2.936 -0.019 -1.092 +MM5 H131 H131 H H 0 7.862 2.479 -1.558 +MM5 H132 H132 H H 0 8.261 2.106 -0.068 +MM5 H11 H11 H H 0 5.204 3.382 -0.060 +MM5 H12 H12 H H 0 6.398 3.185 0.940 +MM5 H121 H121 H H 0 9.248 0.482 -1.248 +MM5 H122 H122 H H 0 8.028 0.355 -2.257 +MM5 H101 H101 H H 0 9.118 -2.072 -0.632 +MM5 H102 H102 H H 0 7.980 -2.232 -1.708 +MM5 H91 H91 H H 0 7.420 -2.626 1.042 +MM5 H92 H92 H H 0 7.980 -3.816 0.175 +MM5 H81 H81 H H 0 5.745 -4.143 0.193 +MM5 H82 H82 H H 0 6.035 -3.590 -1.242 +MM5 H61 H61 H H 0 4.946 -1.996 1.930 +MM5 H62 H62 H H 0 3.859 -2.994 1.357 +MM5 H51 H51 H H 0 3.228 -0.670 2.097 +MM5 H52 H52 H H 0 2.418 -1.408 0.968 +MM5 H31 H31 H H 0 2.797 1.453 1.563 +MM5 H32 H32 H H 0 3.153 2.098 0.177 +MM5 H21 H21 H H 0 4.518 2.711 2.132 +MM5 H22 H22 H H 0 5.247 1.333 1.913 +MM5 H4 H4 H H 0 -0.998 2.265 -1.486 +MM5 H7 H7 H H 0 1.304 2.113 -1.324 +MM5 H14 H14 H H 0 1.025 -1.895 -1.123 +MM5 H15 H15 H H 0 -1.275 -1.744 -1.286 +MM5 H171 H171 H H 0 -3.235 -0.486 -1.888 +MM5 H172 H172 H H 0 -3.122 1.069 -2.171 +MM5 H181 H181 H H 0 -2.817 2.436 0.062 +MM5 H182 H182 H H 0 -3.974 2.134 1.088 +MM5 H191 H191 H H 0 -4.272 3.154 -1.514 +MM5 H192 H192 H H 0 -4.846 3.756 -0.166 +MM5 H201 H201 H H 0 -7.687 3.203 -1.317 +MM5 H202 H202 H H 0 -7.144 3.547 0.116 +MM5 H211 H211 H H 0 -9.010 2.259 0.421 +MM5 H212 H212 H H 0 -7.775 1.387 0.867 +MM5 H221 H221 H H 0 -9.173 1.088 -1.585 +MM5 H222 H222 H H 0 -9.234 0.078 -0.383 +MM5 H231 H231 H H 0 -7.256 -1.645 -2.689 +MM5 H232 H232 H H 0 -8.572 -1.738 -1.806 +MM5 H241 H241 H H 0 -6.239 -2.888 -1.265 +MM5 H242 H242 H H 0 -7.530 -2.912 -0.338 +MM5 H251 H251 H H 0 -5.380 -3.035 1.194 +MM5 H252 H252 H H 0 -5.447 -1.719 2.049 +MM5 H261 H261 H H 0 -3.645 -2.077 -0.117 +MM5 H262 H262 H H 0 -3.230 -2.291 1.383 +MM5 H271 H271 H H 0 -3.845 0.079 1.707 +MM5 H272 H272 H H 0 -2.440 -0.252 1.092 +MM5 H281 H281 H H 0 3.200 -0.892 -1.483 +MM5 H282 H282 H H 0 3.328 0.677 -1.684 loop_ _chem_comp_tree.comp_id @@ -109,205 +113,295 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -MM5 H32 n/a C3 START -MM5 C3 H32 N4 . -MM5 H31 C3 . . -MM5 C2 C3 C1 . -MM5 H21 C2 . . -MM5 H22 C2 . . -MM5 C1 C2 H11 . -MM5 H12 C1 . . -MM5 H11 C1 . . -MM5 N4 C3 C28 . -MM5 NI1 N4 N14 . -MM5 N14 NI1 . . -MM5 C5 N4 C6 . -MM5 H51 C5 . . -MM5 H52 C5 . . -MM5 C6 C5 N7 . -MM5 H61 C6 . . -MM5 H62 C6 . . -MM5 N7 C6 C8 . -MM5 C8 N7 C9 . -MM5 H81 C8 . . -MM5 H82 C8 . . -MM5 C9 C8 C10 . -MM5 H91 C9 . . -MM5 H92 C9 . . -MM5 C10 C9 N11 . -MM5 H101 C10 . . -MM5 H102 C10 . . -MM5 N11 C10 C12 . -MM5 C12 N11 C13 . -MM5 H121 C12 . . -MM5 H122 C12 . . -MM5 C13 C12 H131 . -MM5 H132 C13 . . -MM5 H131 C13 . . -MM5 C28 N4 C11 . -MM5 H281 C28 . . -MM5 H282 C28 . . -MM5 C11 C28 C14 . -MM5 C7 C11 H7 . -MM5 H7 C7 . . -MM5 C14 C11 C15 . -MM5 H14 C14 . . -MM5 C15 C14 C16 . -MM5 H15 C15 . . -MM5 C16 C15 C17 . -MM5 C4 C16 H4 . -MM5 H4 C4 . . -MM5 C17 C16 N1 . -MM5 H171 C17 . . -MM5 H172 C17 . . -MM5 N1 C17 NI2 . -MM5 NI2 N1 N3 . -MM5 N2 NI2 C19 . -MM5 C19 N2 C18 . -MM5 H191 C19 . . -MM5 H192 C19 . . -MM5 C18 C19 H181 . -MM5 H182 C18 . . -MM5 H181 C18 . . -MM5 N5 NI2 C24 . -MM5 C25 N5 C26 . -MM5 H251 C25 . . -MM5 H252 C25 . . -MM5 C26 C25 C27 . -MM5 H261 C26 . . -MM5 H262 C26 . . -MM5 C27 C26 H271 . -MM5 H272 C27 . . -MM5 H271 C27 . . -MM5 C24 N5 C23 . -MM5 H241 C24 . . -MM5 H242 C24 . . -MM5 C23 C24 H231 . -MM5 H232 C23 . . -MM5 H231 C23 . . -MM5 N3 NI2 C22 . -MM5 C22 N3 C21 . -MM5 H221 C22 . . -MM5 H222 C22 . . -MM5 C21 C22 C20 . -MM5 H211 C21 . . -MM5 H212 C21 . . -MM5 C20 C21 H201 . -MM5 H202 C20 . . -MM5 H201 C20 . END -MM5 C13 N14 . ADD -MM5 N14 C1 . ADD -MM5 NI1 N11 . ADD -MM5 NI1 N7 . ADD -MM5 C4 C7 . ADD -MM5 N1 C18 . ADD -MM5 N1 C27 . ADD -MM5 N2 C20 . ADD -MM5 N3 C23 . ADD +MM5 H32 n/a C3 START +MM5 C3 H32 N4 . +MM5 H31 C3 . . +MM5 C2 C3 C1 . +MM5 H21 C2 . . +MM5 H22 C2 . . +MM5 C1 C2 H11 . +MM5 H12 C1 . . +MM5 H11 C1 . . +MM5 N4 C3 C28 . +MM5 NI1 N4 N14 . +MM5 N14 NI1 . . +MM5 C5 N4 C6 . +MM5 H51 C5 . . +MM5 H52 C5 . . +MM5 C6 C5 N7 . +MM5 H61 C6 . . +MM5 H62 C6 . . +MM5 N7 C6 C8 . +MM5 C8 N7 C9 . +MM5 H81 C8 . . +MM5 H82 C8 . . +MM5 C9 C8 C10 . +MM5 H91 C9 . . +MM5 H92 C9 . . +MM5 C10 C9 N11 . +MM5 H101 C10 . . +MM5 H102 C10 . . +MM5 N11 C10 C12 . +MM5 C12 N11 C13 . +MM5 H121 C12 . . +MM5 H122 C12 . . +MM5 C13 C12 H131 . +MM5 H132 C13 . . +MM5 H131 C13 . . +MM5 C28 N4 C11 . +MM5 H281 C28 . . +MM5 H282 C28 . . +MM5 C11 C28 C14 . +MM5 C7 C11 H7 . +MM5 H7 C7 . . +MM5 C14 C11 C15 . +MM5 H14 C14 . . +MM5 C15 C14 C16 . +MM5 H15 C15 . . +MM5 C16 C15 C17 . +MM5 C4 C16 H4 . +MM5 H4 C4 . . +MM5 C17 C16 N1 . +MM5 H171 C17 . . +MM5 H172 C17 . . +MM5 N1 C17 NI2 . +MM5 NI2 N1 N3 . +MM5 N2 NI2 C19 . +MM5 C19 N2 C18 . +MM5 H191 C19 . . +MM5 H192 C19 . . +MM5 C18 C19 H181 . +MM5 H182 C18 . . +MM5 H181 C18 . . +MM5 N5 NI2 C24 . +MM5 C25 N5 C26 . +MM5 H251 C25 . . +MM5 H252 C25 . . +MM5 C26 C25 C27 . +MM5 H261 C26 . . +MM5 H262 C26 . . +MM5 C27 C26 H271 . +MM5 H272 C27 . . +MM5 H271 C27 . . +MM5 C24 N5 C23 . +MM5 H241 C24 . . +MM5 H242 C24 . . +MM5 C23 C24 H231 . +MM5 H232 C23 . . +MM5 H231 C23 . . +MM5 N3 NI2 C22 . +MM5 C22 N3 C21 . +MM5 H221 C22 . . +MM5 H222 C22 . . +MM5 C21 C22 C20 . +MM5 H211 C21 . . +MM5 H212 C21 . . +MM5 C20 C21 H201 . +MM5 H202 C20 . . +MM5 H201 C20 . END +MM5 C13 N14 . ADD +MM5 N14 C1 . ADD +MM5 NI1 N11 . ADD +MM5 NI1 N7 . ADD +MM5 C4 C7 . ADD +MM5 N1 C18 . ADD +MM5 N1 C27 . ADD +MM5 N2 C20 . ADD +MM5 N3 C23 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MM5 C13 C(CHHN)(NC)(H)2 +MM5 N14 N(CCHH)2 +MM5 C1 C(CCHH)(NC)(H)2 +MM5 C12 C(CHHN)(NC)(H)2 +MM5 N11 N(CCHH)2 +MM5 C10 C(CCHH)(NC)(H)2 +MM5 C9 C(CHHN)2(H)2 +MM5 C8 C(CCHH)(NC)(H)2 +MM5 N7 N(CCHH)2 +MM5 C6 C(CHHN)(NC)(H)2 +MM5 C5 C(CHHN)(NCC)(H)2 +MM5 N4 N(CC[6a]HH)(CCHH)2 +MM5 C3 C(CCHH)(NCC)(H)2 +MM5 C2 C(CHHN)2(H)2 +MM5 C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +MM5 C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +MM5 C11 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +MM5 C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +MM5 C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +MM5 C16 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +MM5 C17 C(C[6a]C[6a]2)(NCC)(H)2 +MM5 N1 N(CC[6a]HH)(CCHH)2 +MM5 C18 C(CHHN)(NCC)(H)2 +MM5 C19 C(CHHN)(NC)(H)2 +MM5 N2 N(CCHH)2 +MM5 C20 C(CCHH)(NC)(H)2 +MM5 C21 C(CHHN)2(H)2 +MM5 C22 C(CCHH)(NC)(H)2 +MM5 N3 N(CCHH)2 +MM5 C23 C(CHHN)(NC)(H)2 +MM5 C24 C(CHHN)(NC)(H)2 +MM5 N5 N(CCHH)2 +MM5 C25 C(CCHH)(NC)(H)2 +MM5 C26 C(CHHN)2(H)2 +MM5 C27 C(CCHH)(NCC)(H)2 +MM5 C28 C(C[6a]C[6a]2)(NCC)(H)2 +MM5 H131 H(CCHN) +MM5 H132 H(CCHN) +MM5 H11 H(CCHN) +MM5 H12 H(CCHN) +MM5 H121 H(CCHN) +MM5 H122 H(CCHN) +MM5 H101 H(CCHN) +MM5 H102 H(CCHN) +MM5 H91 H(CCCH) +MM5 H92 H(CCCH) +MM5 H81 H(CCHN) +MM5 H82 H(CCHN) +MM5 H61 H(CCHN) +MM5 H62 H(CCHN) +MM5 H51 H(CCHN) +MM5 H52 H(CCHN) +MM5 H31 H(CCHN) +MM5 H32 H(CCHN) +MM5 H21 H(CCCH) +MM5 H22 H(CCCH) +MM5 H4 H(C[6a]C[6a]2) +MM5 H7 H(C[6a]C[6a]2) +MM5 H14 H(C[6a]C[6a]2) +MM5 H15 H(C[6a]C[6a]2) +MM5 H171 H(CC[6a]HN) +MM5 H172 H(CC[6a]HN) +MM5 H181 H(CCHN) +MM5 H182 H(CCHN) +MM5 H191 H(CCHN) +MM5 H192 H(CCHN) +MM5 H201 H(CCHN) +MM5 H202 H(CCHN) +MM5 H211 H(CCCH) +MM5 H212 H(CCCH) +MM5 H221 H(CCHN) +MM5 H222 H(CCHN) +MM5 H231 H(CCHN) +MM5 H232 H(CCHN) +MM5 H241 H(CCHN) +MM5 H242 H(CCHN) +MM5 H251 H(CCHN) +MM5 H252 H(CCHN) +MM5 H261 H(CCCH) +MM5 H262 H(CCCH) +MM5 H271 H(CCHN) +MM5 H272 H(CCHN) +MM5 H281 H(CC[6a]HN) +MM5 H282 H(CC[6a]HN) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MM5 C13 C12 single 1.524 0.020 1.524 0.020 -MM5 H131 C13 single 1.089 0.010 0.989 0.005 -MM5 H132 C13 single 1.089 0.010 0.989 0.005 -MM5 C13 N14 single 1.455 0.020 1.455 0.020 -MM5 N14 C1 single 1.455 0.020 1.455 0.020 -MM5 N14 NI1 single 2.020 0.020 2.020 0.020 -MM5 H11 C1 single 1.089 0.010 0.989 0.005 -MM5 H12 C1 single 1.089 0.010 0.989 0.005 -MM5 C1 C2 single 1.524 0.020 1.524 0.020 -MM5 NI1 N4 single 2.110 0.020 2.110 0.020 -MM5 NI1 N7 single 2.020 0.020 2.020 0.020 -MM5 NI1 N11 single 2.020 0.020 2.020 0.020 -MM5 C12 N11 single 1.455 0.020 1.455 0.020 -MM5 H121 C12 single 1.089 0.010 0.989 0.005 -MM5 H122 C12 single 1.089 0.010 0.989 0.005 -MM5 N11 C10 single 1.455 0.020 1.455 0.020 -MM5 C10 C9 single 1.524 0.020 1.524 0.020 -MM5 H101 C10 single 1.089 0.010 0.989 0.005 -MM5 H102 C10 single 1.089 0.010 0.989 0.005 -MM5 C9 C8 single 1.524 0.020 1.524 0.020 -MM5 H91 C9 single 1.089 0.010 0.989 0.005 -MM5 H92 C9 single 1.089 0.010 0.989 0.005 -MM5 C8 N7 single 1.455 0.020 1.455 0.020 -MM5 H81 C8 single 1.089 0.010 0.989 0.005 -MM5 H82 C8 single 1.089 0.010 0.989 0.005 -MM5 N7 C6 single 1.455 0.020 1.455 0.020 -MM5 C6 C5 single 1.524 0.020 1.524 0.020 -MM5 H61 C6 single 1.089 0.010 0.989 0.005 -MM5 H62 C6 single 1.089 0.010 0.989 0.005 -MM5 C5 N4 single 1.469 0.020 1.469 0.020 -MM5 H51 C5 single 1.089 0.010 0.989 0.005 -MM5 H52 C5 single 1.089 0.010 0.989 0.005 -MM5 C28 N4 single 1.469 0.020 1.469 0.020 -MM5 N4 C3 single 1.469 0.020 1.469 0.020 -MM5 C2 C3 single 1.524 0.020 1.524 0.020 -MM5 H31 C3 single 1.089 0.010 0.989 0.005 -MM5 C3 H32 single 1.089 0.010 0.989 0.005 -MM5 H21 C2 single 1.089 0.010 0.989 0.005 -MM5 H22 C2 single 1.089 0.010 0.989 0.005 -MM5 H4 C4 single 1.082 0.013 0.975 0.010 -MM5 C4 C7 double 1.390 0.020 1.390 0.020 -MM5 C4 C16 single 1.390 0.020 1.390 0.020 -MM5 H7 C7 single 1.082 0.013 0.975 0.010 -MM5 C7 C11 single 1.390 0.020 1.390 0.020 -MM5 C14 C11 double 1.390 0.020 1.390 0.020 -MM5 C11 C28 single 1.511 0.020 1.511 0.020 -MM5 H14 C14 single 1.082 0.013 0.975 0.010 -MM5 C15 C14 single 1.390 0.020 1.390 0.020 -MM5 H15 C15 single 1.082 0.013 0.975 0.010 -MM5 C16 C15 double 1.390 0.020 1.390 0.020 -MM5 C17 C16 single 1.511 0.020 1.511 0.020 -MM5 H171 C17 single 1.089 0.010 0.989 0.005 -MM5 H172 C17 single 1.089 0.010 0.989 0.005 -MM5 N1 C17 single 1.469 0.020 1.469 0.020 -MM5 N1 C18 single 1.469 0.020 1.469 0.020 -MM5 N1 C27 single 1.469 0.020 1.469 0.020 -MM5 NI2 N1 single 2.110 0.020 2.110 0.020 -MM5 H181 C18 single 1.089 0.010 0.989 0.005 -MM5 H182 C18 single 1.089 0.010 0.989 0.005 -MM5 C18 C19 single 1.524 0.020 1.524 0.020 -MM5 H191 C19 single 1.089 0.010 0.989 0.005 -MM5 H192 C19 single 1.089 0.010 0.989 0.005 -MM5 C19 N2 single 1.455 0.020 1.455 0.020 -MM5 N2 C20 single 1.455 0.020 1.455 0.020 -MM5 N2 NI2 single 2.020 0.020 2.020 0.020 -MM5 H201 C20 single 1.089 0.010 0.989 0.005 -MM5 H202 C20 single 1.089 0.010 0.989 0.005 -MM5 C20 C21 single 1.524 0.020 1.524 0.020 -MM5 H211 C21 single 1.089 0.010 0.989 0.005 -MM5 H212 C21 single 1.089 0.010 0.989 0.005 -MM5 C21 C22 single 1.524 0.020 1.524 0.020 -MM5 H221 C22 single 1.089 0.010 0.989 0.005 -MM5 H222 C22 single 1.089 0.010 0.989 0.005 -MM5 C22 N3 single 1.455 0.020 1.455 0.020 -MM5 N3 C23 single 1.455 0.020 1.455 0.020 -MM5 N3 NI2 single 2.020 0.020 2.020 0.020 -MM5 H231 C23 single 1.089 0.010 0.989 0.005 -MM5 H232 C23 single 1.089 0.010 0.989 0.005 -MM5 C23 C24 single 1.524 0.020 1.524 0.020 -MM5 H241 C24 single 1.089 0.010 0.989 0.005 -MM5 H242 C24 single 1.089 0.010 0.989 0.005 -MM5 C24 N5 single 1.455 0.020 1.455 0.020 -MM5 C25 N5 single 1.455 0.020 1.455 0.020 -MM5 N5 NI2 single 2.020 0.020 2.020 0.020 -MM5 H251 C25 single 1.089 0.010 0.989 0.005 -MM5 H252 C25 single 1.089 0.010 0.989 0.005 -MM5 C26 C25 single 1.524 0.020 1.524 0.020 -MM5 H261 C26 single 1.089 0.010 0.989 0.005 -MM5 H262 C26 single 1.089 0.010 0.989 0.005 -MM5 C27 C26 single 1.524 0.020 1.524 0.020 -MM5 H271 C27 single 1.089 0.010 0.989 0.005 -MM5 H272 C27 single 1.089 0.010 0.989 0.005 -MM5 H281 C28 single 1.089 0.010 0.989 0.005 -MM5 H282 C28 single 1.089 0.010 0.989 0.005 +MM5 N14 NI1 SINGLE n 2.09 0.05 2.09 0.05 +MM5 NI1 N4 SINGLE n 2.09 0.05 2.09 0.05 +MM5 NI1 N7 SINGLE n 2.09 0.05 2.09 0.05 +MM5 NI1 N11 SINGLE n 2.09 0.05 2.09 0.05 +MM5 N1 NI2 SINGLE n 1.950 0.04 1.950 0.04 +MM5 N2 NI2 SINGLE n 1.950 0.04 1.950 0.04 +MM5 N3 NI2 SINGLE n 1.950 0.04 1.950 0.04 +MM5 N5 NI2 SINGLE n 1.950 0.04 1.950 0.04 +MM5 C13 C12 SINGLE n 1.494 0.0200 1.494 0.0200 +MM5 C13 N14 SINGLE n 1.467 0.0200 1.467 0.0200 +MM5 N14 C1 SINGLE n 1.488 0.0200 1.488 0.0200 +MM5 C1 C2 SINGLE n 1.514 0.0138 1.514 0.0138 +MM5 C12 N11 SINGLE n 1.467 0.0200 1.467 0.0200 +MM5 N11 C10 SINGLE n 1.488 0.0200 1.488 0.0200 +MM5 C10 C9 SINGLE n 1.513 0.0117 1.513 0.0117 +MM5 C9 C8 SINGLE n 1.513 0.0117 1.513 0.0117 +MM5 C8 N7 SINGLE n 1.488 0.0200 1.488 0.0200 +MM5 N7 C6 SINGLE n 1.464 0.0200 1.464 0.0200 +MM5 C6 C5 SINGLE n 1.516 0.0145 1.516 0.0145 +MM5 C5 N4 SINGLE n 1.470 0.0100 1.470 0.0100 +MM5 N4 C28 SINGLE n 1.473 0.0100 1.473 0.0100 +MM5 N4 C3 SINGLE n 1.469 0.0141 1.469 0.0141 +MM5 C3 C2 SINGLE n 1.514 0.0200 1.514 0.0200 +MM5 C4 C7 DOUBLE y 1.384 0.0132 1.384 0.0132 +MM5 C4 C16 SINGLE y 1.388 0.0100 1.388 0.0100 +MM5 C7 C11 SINGLE y 1.388 0.0100 1.388 0.0100 +MM5 C11 C14 DOUBLE y 1.388 0.0100 1.388 0.0100 +MM5 C11 C28 SINGLE n 1.513 0.0116 1.513 0.0116 +MM5 C14 C15 SINGLE y 1.384 0.0132 1.384 0.0132 +MM5 C15 C16 DOUBLE y 1.388 0.0100 1.388 0.0100 +MM5 C16 C17 SINGLE n 1.513 0.0116 1.513 0.0116 +MM5 C17 N1 SINGLE n 1.473 0.0100 1.473 0.0100 +MM5 N1 C18 SINGLE n 1.470 0.0100 1.470 0.0100 +MM5 N1 C27 SINGLE n 1.469 0.0141 1.469 0.0141 +MM5 C18 C19 SINGLE n 1.516 0.0145 1.516 0.0145 +MM5 C19 N2 SINGLE n 1.464 0.0200 1.464 0.0200 +MM5 N2 C20 SINGLE n 1.488 0.0200 1.488 0.0200 +MM5 C20 C21 SINGLE n 1.513 0.0117 1.513 0.0117 +MM5 C21 C22 SINGLE n 1.513 0.0117 1.513 0.0117 +MM5 C22 N3 SINGLE n 1.488 0.0200 1.488 0.0200 +MM5 N3 C23 SINGLE n 1.467 0.0200 1.467 0.0200 +MM5 C23 C24 SINGLE n 1.494 0.0200 1.494 0.0200 +MM5 C24 N5 SINGLE n 1.467 0.0200 1.467 0.0200 +MM5 N5 C25 SINGLE n 1.488 0.0200 1.488 0.0200 +MM5 C25 C26 SINGLE n 1.514 0.0138 1.514 0.0138 +MM5 C26 C27 SINGLE n 1.514 0.0200 1.514 0.0200 +MM5 C13 H131 SINGLE n 1.092 0.0100 0.980 0.0171 +MM5 C13 H132 SINGLE n 1.092 0.0100 0.980 0.0171 +MM5 C1 H11 SINGLE n 1.092 0.0100 0.978 0.0136 +MM5 C1 H12 SINGLE n 1.092 0.0100 0.978 0.0136 +MM5 C12 H121 SINGLE n 1.092 0.0100 0.980 0.0171 +MM5 C12 H122 SINGLE n 1.092 0.0100 0.980 0.0171 +MM5 C10 H101 SINGLE n 1.092 0.0100 0.978 0.0136 +MM5 C10 H102 SINGLE n 1.092 0.0100 0.978 0.0136 +MM5 C9 H91 SINGLE n 1.092 0.0100 0.979 0.0176 +MM5 C9 H92 SINGLE n 1.092 0.0100 0.979 0.0176 +MM5 C8 H81 SINGLE n 1.092 0.0100 0.978 0.0136 +MM5 C8 H82 SINGLE n 1.092 0.0100 0.978 0.0136 +MM5 C6 H61 SINGLE n 1.092 0.0100 0.978 0.0136 +MM5 C6 H62 SINGLE n 1.092 0.0100 0.978 0.0136 +MM5 C5 H51 SINGLE n 1.092 0.0100 0.981 0.0155 +MM5 C5 H52 SINGLE n 1.092 0.0100 0.981 0.0155 +MM5 C3 H31 SINGLE n 1.092 0.0100 0.980 0.0176 +MM5 C3 H32 SINGLE n 1.092 0.0100 0.980 0.0176 +MM5 C2 H21 SINGLE n 1.092 0.0100 0.982 0.0161 +MM5 C2 H22 SINGLE n 1.092 0.0100 0.982 0.0161 +MM5 C4 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +MM5 C7 H7 SINGLE n 1.085 0.0150 0.944 0.0143 +MM5 C14 H14 SINGLE n 1.085 0.0150 0.944 0.0143 +MM5 C15 H15 SINGLE n 1.085 0.0150 0.944 0.0143 +MM5 C17 H171 SINGLE n 1.092 0.0100 0.991 0.0200 +MM5 C17 H172 SINGLE n 1.092 0.0100 0.991 0.0200 +MM5 C18 H181 SINGLE n 1.092 0.0100 0.981 0.0155 +MM5 C18 H182 SINGLE n 1.092 0.0100 0.981 0.0155 +MM5 C19 H191 SINGLE n 1.092 0.0100 0.978 0.0136 +MM5 C19 H192 SINGLE n 1.092 0.0100 0.978 0.0136 +MM5 C20 H201 SINGLE n 1.092 0.0100 0.978 0.0136 +MM5 C20 H202 SINGLE n 1.092 0.0100 0.978 0.0136 +MM5 C21 H211 SINGLE n 1.092 0.0100 0.979 0.0176 +MM5 C21 H212 SINGLE n 1.092 0.0100 0.979 0.0176 +MM5 C22 H221 SINGLE n 1.092 0.0100 0.978 0.0136 +MM5 C22 H222 SINGLE n 1.092 0.0100 0.978 0.0136 +MM5 C23 H231 SINGLE n 1.092 0.0100 0.980 0.0171 +MM5 C23 H232 SINGLE n 1.092 0.0100 0.980 0.0171 +MM5 C24 H241 SINGLE n 1.092 0.0100 0.980 0.0171 +MM5 C24 H242 SINGLE n 1.092 0.0100 0.980 0.0171 +MM5 C25 H251 SINGLE n 1.092 0.0100 0.978 0.0136 +MM5 C25 H252 SINGLE n 1.092 0.0100 0.978 0.0136 +MM5 C26 H261 SINGLE n 1.092 0.0100 0.982 0.0161 +MM5 C26 H262 SINGLE n 1.092 0.0100 0.982 0.0161 +MM5 C27 H271 SINGLE n 1.092 0.0100 0.980 0.0176 +MM5 C27 H272 SINGLE n 1.092 0.0100 0.980 0.0176 +MM5 C28 H281 SINGLE n 1.092 0.0100 0.991 0.0200 +MM5 C28 H282 SINGLE n 1.092 0.0100 0.991 0.0200 loop_ _chem_comp_angle.comp_id @@ -316,198 +410,192 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MM5 H32 C3 H31 107.900 3.000 -MM5 H32 C3 C2 109.470 3.000 -MM5 H32 C3 N4 109.470 3.000 -MM5 H31 C3 C2 109.470 3.000 -MM5 H31 C3 N4 109.470 3.000 -MM5 C2 C3 N4 109.470 3.000 -MM5 C3 C2 H21 109.470 3.000 -MM5 C3 C2 H22 109.470 3.000 -MM5 C3 C2 C1 111.000 3.000 -MM5 H21 C2 H22 107.900 3.000 -MM5 H21 C2 C1 109.470 3.000 -MM5 H22 C2 C1 109.470 3.000 -MM5 C2 C1 H12 109.470 3.000 -MM5 C2 C1 H11 109.470 3.000 -MM5 C2 C1 N14 105.000 3.000 -MM5 H12 C1 H11 107.900 3.000 -MM5 H12 C1 N14 109.470 3.000 -MM5 H11 C1 N14 109.470 3.000 -MM5 C3 N4 NI1 109.500 3.000 -MM5 C3 N4 C5 109.470 3.000 -MM5 C3 N4 C28 109.470 3.000 -MM5 NI1 N4 C5 109.500 3.000 -MM5 NI1 N4 C28 109.500 3.000 -MM5 C5 N4 C28 109.470 3.000 -MM5 N4 NI1 N14 90.000 3.000 -MM5 N4 NI1 N11 90.000 3.000 -MM5 N4 NI1 N7 90.000 3.000 -MM5 N11 NI1 N7 90.000 3.000 -MM5 N14 NI1 N11 90.000 3.000 -MM5 N14 NI1 N7 90.000 3.000 -MM5 NI1 N14 C13 120.000 3.000 -MM5 NI1 N14 C1 120.000 3.000 -MM5 C13 N14 C1 120.000 3.000 -MM5 N4 C5 H51 109.470 3.000 -MM5 N4 C5 H52 109.470 3.000 -MM5 N4 C5 C6 109.470 3.000 -MM5 H51 C5 H52 107.900 3.000 -MM5 H51 C5 C6 109.470 3.000 -MM5 H52 C5 C6 109.470 3.000 -MM5 C5 C6 H61 109.470 3.000 -MM5 C5 C6 H62 109.470 3.000 -MM5 C5 C6 N7 105.000 3.000 -MM5 H61 C6 H62 107.900 3.000 -MM5 H61 C6 N7 109.470 3.000 -MM5 H62 C6 N7 109.470 3.000 -MM5 C6 N7 C8 120.000 3.000 -MM5 C6 N7 NI1 120.000 3.000 -MM5 C8 N7 NI1 120.000 3.000 -MM5 N7 C8 H81 109.470 3.000 -MM5 N7 C8 H82 109.470 3.000 -MM5 N7 C8 C9 105.000 3.000 -MM5 H81 C8 H82 107.900 3.000 -MM5 H81 C8 C9 109.470 3.000 -MM5 H82 C8 C9 109.470 3.000 -MM5 C8 C9 H91 109.470 3.000 -MM5 C8 C9 H92 109.470 3.000 -MM5 C8 C9 C10 111.000 3.000 -MM5 H91 C9 H92 107.900 3.000 -MM5 H91 C9 C10 109.470 3.000 -MM5 H92 C9 C10 109.470 3.000 -MM5 C9 C10 H101 109.470 3.000 -MM5 C9 C10 H102 109.470 3.000 -MM5 C9 C10 N11 105.000 3.000 -MM5 H101 C10 H102 107.900 3.000 -MM5 H101 C10 N11 109.470 3.000 -MM5 H102 C10 N11 109.470 3.000 -MM5 C10 N11 C12 120.000 3.000 -MM5 C10 N11 NI1 120.000 3.000 -MM5 C12 N11 NI1 120.000 3.000 -MM5 N11 C12 H121 109.470 3.000 -MM5 N11 C12 H122 109.470 3.000 -MM5 N11 C12 C13 105.000 3.000 -MM5 H121 C12 H122 107.900 3.000 -MM5 H121 C12 C13 109.470 3.000 -MM5 H122 C12 C13 109.470 3.000 -MM5 C12 C13 H132 109.470 3.000 -MM5 C12 C13 H131 109.470 3.000 -MM5 C12 C13 N14 105.000 3.000 -MM5 H132 C13 H131 107.900 3.000 -MM5 H132 C13 N14 109.470 3.000 -MM5 H131 C13 N14 109.470 3.000 -MM5 N4 C28 H281 109.470 3.000 -MM5 N4 C28 H282 109.470 3.000 -MM5 N4 C28 C11 109.500 3.000 -MM5 H281 C28 H282 107.900 3.000 -MM5 H281 C28 C11 109.470 3.000 -MM5 H282 C28 C11 109.470 3.000 -MM5 C28 C11 C7 120.000 3.000 -MM5 C28 C11 C14 120.000 3.000 -MM5 C7 C11 C14 120.000 3.000 -MM5 C11 C7 H7 120.000 3.000 -MM5 C11 C7 C4 120.000 3.000 -MM5 H7 C7 C4 120.000 3.000 -MM5 C11 C14 H14 120.000 3.000 -MM5 C11 C14 C15 120.000 3.000 -MM5 H14 C14 C15 120.000 3.000 -MM5 C14 C15 H15 120.000 3.000 -MM5 C14 C15 C16 120.000 3.000 -MM5 H15 C15 C16 120.000 3.000 -MM5 C15 C16 C4 120.000 3.000 -MM5 C15 C16 C17 120.000 3.000 -MM5 C4 C16 C17 120.000 3.000 -MM5 C16 C4 H4 120.000 3.000 -MM5 C16 C4 C7 120.000 3.000 -MM5 H4 C4 C7 120.000 3.000 -MM5 C16 C17 H171 109.470 3.000 -MM5 C16 C17 H172 109.470 3.000 -MM5 C16 C17 N1 109.500 3.000 -MM5 H171 C17 H172 107.900 3.000 -MM5 H171 C17 N1 109.470 3.000 -MM5 H172 C17 N1 109.470 3.000 -MM5 C17 N1 NI2 109.500 3.000 -MM5 C17 N1 C18 109.470 3.000 -MM5 C17 N1 C27 109.470 3.000 -MM5 C18 N1 C27 109.470 3.000 -MM5 NI2 N1 C18 109.500 3.000 -MM5 NI2 N1 C27 109.500 3.000 -MM5 N1 NI2 N2 90.000 3.000 -MM5 N1 NI2 N5 90.000 3.000 -MM5 N1 NI2 N3 90.000 3.000 -MM5 N2 NI2 N5 90.000 3.000 -MM5 N2 NI2 N3 90.000 3.000 -MM5 N5 NI2 N3 90.000 3.000 -MM5 NI2 N2 C19 120.000 3.000 -MM5 NI2 N2 C20 120.000 3.000 -MM5 C19 N2 C20 120.000 3.000 -MM5 N2 C19 H191 109.470 3.000 -MM5 N2 C19 H192 109.470 3.000 -MM5 N2 C19 C18 105.000 3.000 -MM5 H191 C19 H192 107.900 3.000 -MM5 H191 C19 C18 109.470 3.000 -MM5 H192 C19 C18 109.470 3.000 -MM5 C19 C18 H182 109.470 3.000 -MM5 C19 C18 H181 109.470 3.000 -MM5 C19 C18 N1 109.470 3.000 -MM5 H182 C18 H181 107.900 3.000 -MM5 H182 C18 N1 109.470 3.000 -MM5 H181 C18 N1 109.470 3.000 -MM5 NI2 N5 C25 120.000 3.000 -MM5 NI2 N5 C24 120.000 3.000 -MM5 C25 N5 C24 120.000 3.000 -MM5 N5 C25 H251 109.470 3.000 -MM5 N5 C25 H252 109.470 3.000 -MM5 N5 C25 C26 105.000 3.000 -MM5 H251 C25 H252 107.900 3.000 -MM5 H251 C25 C26 109.470 3.000 -MM5 H252 C25 C26 109.470 3.000 -MM5 C25 C26 H261 109.470 3.000 -MM5 C25 C26 H262 109.470 3.000 -MM5 C25 C26 C27 111.000 3.000 -MM5 H261 C26 H262 107.900 3.000 -MM5 H261 C26 C27 109.470 3.000 -MM5 H262 C26 C27 109.470 3.000 -MM5 C26 C27 H272 109.470 3.000 -MM5 C26 C27 H271 109.470 3.000 -MM5 C26 C27 N1 109.470 3.000 -MM5 H272 C27 H271 107.900 3.000 -MM5 H272 C27 N1 109.470 3.000 -MM5 H271 C27 N1 109.470 3.000 -MM5 N5 C24 H241 109.470 3.000 -MM5 N5 C24 H242 109.470 3.000 -MM5 N5 C24 C23 105.000 3.000 -MM5 H241 C24 H242 107.900 3.000 -MM5 H241 C24 C23 109.470 3.000 -MM5 H242 C24 C23 109.470 3.000 -MM5 C24 C23 H232 109.470 3.000 -MM5 C24 C23 H231 109.470 3.000 -MM5 C24 C23 N3 105.000 3.000 -MM5 H232 C23 H231 107.900 3.000 -MM5 H232 C23 N3 109.470 3.000 -MM5 H231 C23 N3 109.470 3.000 -MM5 NI2 N3 C22 120.000 3.000 -MM5 NI2 N3 C23 120.000 3.000 -MM5 C22 N3 C23 120.000 3.000 -MM5 N3 C22 H221 109.470 3.000 -MM5 N3 C22 H222 109.470 3.000 -MM5 N3 C22 C21 105.000 3.000 -MM5 H221 C22 H222 107.900 3.000 -MM5 H221 C22 C21 109.470 3.000 -MM5 H222 C22 C21 109.470 3.000 -MM5 C22 C21 H211 109.470 3.000 -MM5 C22 C21 H212 109.470 3.000 -MM5 C22 C21 C20 111.000 3.000 -MM5 H211 C21 H212 107.900 3.000 -MM5 H211 C21 C20 109.470 3.000 -MM5 H212 C21 C20 109.470 3.000 -MM5 C21 C20 H202 109.470 3.000 -MM5 C21 C20 H201 109.470 3.000 -MM5 C21 C20 N2 105.000 3.000 -MM5 H202 C20 H201 107.900 3.000 -MM5 H202 C20 N2 109.470 3.000 -MM5 H201 C20 N2 109.470 3.000 +MM5 NI1 N14 C13 109.47 5.0 +MM5 NI1 N14 C1 109.47 5.0 +MM5 NI1 N4 C5 109.47 5.0 +MM5 NI1 N4 C28 109.47 5.0 +MM5 NI1 N4 C3 109.47 5.0 +MM5 NI1 N7 C8 109.47 5.0 +MM5 NI1 N7 C6 109.47 5.0 +MM5 NI1 N11 C12 109.47 5.0 +MM5 NI1 N11 C10 109.47 5.0 +MM5 NI2 N1 C17 109.47 5.0 +MM5 NI2 N1 C18 109.47 5.0 +MM5 NI2 N1 C27 109.47 5.0 +MM5 NI2 N2 C19 109.47 5.0 +MM5 NI2 N2 C20 109.47 5.0 +MM5 NI2 N3 C22 109.47 5.0 +MM5 NI2 N3 C23 109.47 5.0 +MM5 NI2 N5 C24 109.47 5.0 +MM5 NI2 N5 C25 109.47 5.0 +MM5 C12 C13 N14 110.867 1.50 +MM5 C12 C13 H131 109.660 1.50 +MM5 C12 C13 H132 109.660 1.50 +MM5 N14 C13 H131 109.354 1.50 +MM5 N14 C13 H132 109.354 1.50 +MM5 H131 C13 H132 108.181 1.50 +MM5 C13 N14 C1 114.632 3.00 +MM5 N14 C1 C2 112.069 1.50 +MM5 N14 C1 H11 109.670 1.57 +MM5 N14 C1 H12 109.670 1.57 +MM5 C2 C1 H11 109.373 1.50 +MM5 C2 C1 H12 109.373 1.50 +MM5 H11 C1 H12 108.186 3.00 +MM5 C13 C12 N11 110.867 1.50 +MM5 C13 C12 H121 109.660 1.50 +MM5 C13 C12 H122 109.660 1.50 +MM5 N11 C12 H121 109.354 1.50 +MM5 N11 C12 H122 109.354 1.50 +MM5 H121 C12 H122 108.181 1.50 +MM5 C12 N11 C10 114.632 3.00 +MM5 N11 C10 C9 112.069 1.50 +MM5 N11 C10 H101 109.670 1.57 +MM5 N11 C10 H102 109.670 1.57 +MM5 C9 C10 H101 109.373 1.50 +MM5 C9 C10 H102 109.373 1.50 +MM5 H101 C10 H102 108.186 3.00 +MM5 C10 C9 C8 113.113 1.50 +MM5 C10 C9 H91 108.999 1.50 +MM5 C10 C9 H92 108.999 1.50 +MM5 C8 C9 H91 108.999 1.50 +MM5 C8 C9 H92 108.999 1.50 +MM5 H91 C9 H92 107.601 2.35 +MM5 C9 C8 N7 112.069 1.50 +MM5 C9 C8 H81 109.373 1.50 +MM5 C9 C8 H82 109.373 1.50 +MM5 N7 C8 H81 109.670 1.57 +MM5 N7 C8 H82 109.670 1.57 +MM5 H81 C8 H82 108.186 3.00 +MM5 C8 N7 C6 114.632 3.00 +MM5 N7 C6 C5 110.796 1.50 +MM5 N7 C6 H61 109.354 1.50 +MM5 N7 C6 H62 109.354 1.50 +MM5 C5 C6 H61 109.384 1.50 +MM5 C5 C6 H62 109.384 1.50 +MM5 H61 C6 H62 108.181 1.50 +MM5 C6 C5 N4 113.058 1.50 +MM5 C6 C5 H51 108.998 1.50 +MM5 C6 C5 H52 108.998 1.50 +MM5 N4 C5 H51 109.020 1.50 +MM5 N4 C5 H52 109.020 1.50 +MM5 H51 C5 H52 107.919 1.50 +MM5 C5 N4 C28 110.852 1.89 +MM5 C5 N4 C3 111.852 3.00 +MM5 C28 N4 C3 111.016 2.97 +MM5 N4 C3 C2 114.041 2.24 +MM5 N4 C3 H31 108.784 1.50 +MM5 N4 C3 H32 108.784 1.50 +MM5 C2 C3 H31 108.861 1.50 +MM5 C2 C3 H32 108.861 1.50 +MM5 H31 C3 H32 107.637 1.50 +MM5 C1 C2 C3 113.664 3.00 +MM5 C1 C2 H21 108.999 1.50 +MM5 C1 C2 H22 108.999 1.50 +MM5 C3 C2 H21 108.948 1.50 +MM5 C3 C2 H22 108.948 1.50 +MM5 H21 C2 H22 107.601 2.35 +MM5 C7 C4 C16 120.784 1.50 +MM5 C7 C4 H4 119.622 1.50 +MM5 C16 C4 H4 119.595 1.50 +MM5 C4 C7 C11 120.784 1.50 +MM5 C4 C7 H7 119.622 1.50 +MM5 C11 C7 H7 119.595 1.50 +MM5 C7 C11 C14 118.429 1.50 +MM5 C7 C11 C28 120.787 1.50 +MM5 C14 C11 C28 120.787 1.50 +MM5 C11 C14 C15 120.784 1.50 +MM5 C11 C14 H14 119.595 1.50 +MM5 C15 C14 H14 119.622 1.50 +MM5 C14 C15 C16 120.784 1.50 +MM5 C14 C15 H15 119.622 1.50 +MM5 C16 C15 H15 119.595 1.50 +MM5 C4 C16 C15 118.429 1.50 +MM5 C4 C16 C17 120.787 1.50 +MM5 C15 C16 C17 120.787 1.50 +MM5 C16 C17 N1 113.238 2.75 +MM5 C16 C17 H171 108.995 1.50 +MM5 C16 C17 H172 108.995 1.50 +MM5 N1 C17 H171 108.917 1.50 +MM5 N1 C17 H172 108.917 1.50 +MM5 H171 C17 H172 107.886 1.50 +MM5 C17 N1 C18 110.852 1.89 +MM5 C17 N1 C27 111.016 2.97 +MM5 C18 N1 C27 111.852 3.00 +MM5 N1 C18 C19 113.058 1.50 +MM5 N1 C18 H181 109.020 1.50 +MM5 N1 C18 H182 109.020 1.50 +MM5 C19 C18 H181 108.998 1.50 +MM5 C19 C18 H182 108.998 1.50 +MM5 H181 C18 H182 107.919 1.50 +MM5 C18 C19 N2 110.796 1.50 +MM5 C18 C19 H191 109.384 1.50 +MM5 C18 C19 H192 109.384 1.50 +MM5 N2 C19 H191 109.354 1.50 +MM5 N2 C19 H192 109.354 1.50 +MM5 H191 C19 H192 108.181 1.50 +MM5 C19 N2 C20 114.632 3.00 +MM5 N2 C20 C21 112.069 1.50 +MM5 N2 C20 H201 109.670 1.57 +MM5 N2 C20 H202 109.670 1.57 +MM5 C21 C20 H201 109.373 1.50 +MM5 C21 C20 H202 109.373 1.50 +MM5 H201 C20 H202 108.186 3.00 +MM5 C20 C21 C22 113.113 1.50 +MM5 C20 C21 H211 108.999 1.50 +MM5 C20 C21 H212 108.999 1.50 +MM5 C22 C21 H211 108.999 1.50 +MM5 C22 C21 H212 108.999 1.50 +MM5 H211 C21 H212 107.601 2.35 +MM5 C21 C22 N3 112.069 1.50 +MM5 C21 C22 H221 109.373 1.50 +MM5 C21 C22 H222 109.373 1.50 +MM5 N3 C22 H221 109.670 1.57 +MM5 N3 C22 H222 109.670 1.57 +MM5 H221 C22 H222 108.186 3.00 +MM5 C22 N3 C23 114.632 3.00 +MM5 N3 C23 C24 110.867 1.50 +MM5 N3 C23 H231 109.354 1.50 +MM5 N3 C23 H232 109.354 1.50 +MM5 C24 C23 H231 109.660 1.50 +MM5 C24 C23 H232 109.660 1.50 +MM5 H231 C23 H232 108.181 1.50 +MM5 C23 C24 N5 110.867 1.50 +MM5 C23 C24 H241 109.660 1.50 +MM5 C23 C24 H242 109.660 1.50 +MM5 N5 C24 H241 109.354 1.50 +MM5 N5 C24 H242 109.354 1.50 +MM5 H241 C24 H242 108.181 1.50 +MM5 C24 N5 C25 114.632 3.00 +MM5 N5 C25 C26 112.069 1.50 +MM5 N5 C25 H251 109.670 1.57 +MM5 N5 C25 H252 109.670 1.57 +MM5 C26 C25 H251 109.373 1.50 +MM5 C26 C25 H252 109.373 1.50 +MM5 H251 C25 H252 108.186 3.00 +MM5 C25 C26 C27 113.664 3.00 +MM5 C25 C26 H261 108.999 1.50 +MM5 C25 C26 H262 108.999 1.50 +MM5 C27 C26 H261 108.948 1.50 +MM5 C27 C26 H262 108.948 1.50 +MM5 H261 C26 H262 107.601 2.35 +MM5 N1 C27 C26 114.041 2.24 +MM5 N1 C27 H271 108.784 1.50 +MM5 N1 C27 H272 108.784 1.50 +MM5 C26 C27 H271 108.861 1.50 +MM5 C26 C27 H272 108.861 1.50 +MM5 H271 C27 H272 107.637 1.50 +MM5 N4 C28 C11 113.238 2.75 +MM5 N4 C28 H281 108.917 1.50 +MM5 N4 C28 H282 108.917 1.50 +MM5 C11 C28 H281 108.995 1.50 +MM5 C11 C28 H282 108.995 1.50 +MM5 H281 C28 H282 107.886 1.50 +MM5 N7 NI1 N4 90.03 5.39 +MM5 N7 NI1 N11 90.03 5.39 +MM5 N7 NI1 N14 180.0 5.13 +MM5 N4 NI1 N11 180.0 5.13 +MM5 N4 NI1 N14 90.03 5.39 +MM5 N11 NI1 N14 90.03 5.39 loop_ _chem_comp_tor.comp_id @@ -519,52 +607,44 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MM5 var_1 H32 C3 C2 C1 0.000 20.000 3 -MM5 var_2 C3 C2 C1 N14 0.000 20.000 3 -MM5 var_3 H32 C3 N4 C28 0.000 20.000 1 -MM5 var_4 C3 N4 NI1 N14 0.000 20.000 1 -MM5 var_5 N4 NI1 N11 C10 0.000 20.000 1 -MM5 var_6 N4 NI1 N7 C6 0.000 20.000 1 -MM5 var_7 N4 NI1 N14 C13 0.000 20.000 1 -MM5 var_8 NI1 N14 C1 C2 0.000 20.000 1 -MM5 var_9 C3 N4 C5 C6 0.000 20.000 1 -MM5 var_10 N4 C5 C6 N7 0.000 20.000 3 -MM5 var_11 C5 C6 N7 C8 0.000 20.000 1 -MM5 var_12 C6 N7 C8 C9 0.000 20.000 1 -MM5 var_13 N7 C8 C9 C10 0.000 20.000 3 -MM5 var_14 C8 C9 C10 N11 0.000 20.000 3 -MM5 var_15 C9 C10 N11 C12 0.000 20.000 1 -MM5 var_16 C10 N11 C12 C13 0.000 20.000 1 -MM5 var_17 N11 C12 C13 N14 0.000 20.000 3 -MM5 var_18 C12 C13 N14 NI1 0.000 20.000 1 -MM5 var_19 C3 N4 C28 C11 0.000 20.000 1 -MM5 var_20 N4 C28 C11 C14 0.000 20.000 2 -MM5 CONST_1 C28 C11 C7 C4 0.000 0.000 0 -MM5 CONST_2 C28 C11 C14 C15 0.000 0.000 0 -MM5 CONST_3 C11 C14 C15 C16 0.000 0.000 0 -MM5 CONST_4 C14 C15 C16 C17 0.000 0.000 0 -MM5 CONST_5 C15 C16 C4 C7 0.000 0.000 0 -MM5 CONST_6 C16 C4 C7 C11 0.000 0.000 0 -MM5 var_21 C15 C16 C17 N1 0.000 20.000 2 -MM5 var_22 C16 C17 N1 NI2 0.000 20.000 1 -MM5 var_23 C17 N1 C18 C19 0.000 20.000 1 -MM5 var_24 C17 N1 C27 C26 0.000 20.000 1 -MM5 var_25 C17 N1 NI2 N3 0.000 20.000 1 -MM5 var_26 N1 NI2 N2 C19 0.000 20.000 1 -MM5 var_27 NI2 N2 C20 C21 0.000 20.000 1 -MM5 var_28 NI2 N2 C19 C18 0.000 20.000 1 -MM5 var_29 N2 C19 C18 N1 0.000 20.000 3 -MM5 var_30 N1 NI2 N5 C24 0.000 20.000 1 -MM5 var_31 NI2 N5 C25 C26 0.000 20.000 1 -MM5 var_32 N5 C25 C26 C27 0.000 20.000 3 -MM5 var_33 C25 C26 C27 N1 0.000 20.000 3 -MM5 var_34 NI2 N5 C24 C23 0.000 20.000 1 -MM5 var_35 N5 C24 C23 N3 0.000 20.000 3 -MM5 var_36 N1 NI2 N3 C22 0.000 20.000 1 -MM5 var_37 NI2 N3 C23 C24 0.000 20.000 1 -MM5 var_38 NI2 N3 C22 C21 0.000 20.000 1 -MM5 var_39 N3 C22 C21 C20 0.000 20.000 3 -MM5 var_40 C22 C21 C20 N2 0.000 20.000 3 +MM5 sp2_sp3_1 C1 N14 C13 C12 120.000 20.0 6 +MM5 sp3_sp3_1 N11 C12 C13 N14 180.000 10.0 3 +MM5 sp3_sp3_2 C6 C5 N4 C28 -60.000 10.0 3 +MM5 sp3_sp3_3 C2 C3 N4 C5 -60.000 10.0 3 +MM5 sp3_sp3_4 C11 C28 N4 C5 180.000 10.0 3 +MM5 sp3_sp3_5 C1 C2 C3 N4 180.000 10.0 3 +MM5 const_0 C16 C4 C7 C11 0.000 0.0 1 +MM5 const_1 C17 C16 C4 C7 180.000 0.0 1 +MM5 const_2 C28 C11 C7 C4 180.000 0.0 1 +MM5 const_3 C28 C11 C14 C15 180.000 0.0 1 +MM5 sp2_sp3_2 C7 C11 C28 N4 -90.000 20.0 6 +MM5 const_4 C11 C14 C15 C16 0.000 0.0 1 +MM5 const_5 C14 C15 C16 C17 180.000 0.0 1 +MM5 sp2_sp3_3 C4 C16 C17 N1 -90.000 20.0 6 +MM5 sp2_sp3_4 C13 N14 C1 C2 120.000 20.0 6 +MM5 sp3_sp3_6 C16 C17 N1 C18 180.000 10.0 3 +MM5 sp3_sp3_7 C19 C18 N1 C17 -60.000 10.0 3 +MM5 sp3_sp3_8 C26 C27 N1 C17 180.000 10.0 3 +MM5 sp3_sp3_9 N1 C18 C19 N2 180.000 10.0 3 +MM5 sp2_sp3_5 C20 N2 C19 C18 120.000 20.0 6 +MM5 sp2_sp3_6 C19 N2 C20 C21 120.000 20.0 6 +MM5 sp3_sp3_10 N2 C20 C21 C22 180.000 10.0 3 +MM5 sp3_sp3_11 C20 C21 C22 N3 180.000 10.0 3 +MM5 sp2_sp3_7 C23 N3 C22 C21 120.000 20.0 6 +MM5 sp2_sp3_8 C22 N3 C23 C24 120.000 20.0 6 +MM5 sp3_sp3_12 N3 C23 C24 N5 180.000 10.0 3 +MM5 sp3_sp3_13 N14 C1 C2 C3 180.000 10.0 3 +MM5 sp2_sp3_9 C25 N5 C24 C23 120.000 20.0 6 +MM5 sp2_sp3_10 C24 N5 C25 C26 120.000 20.0 6 +MM5 sp3_sp3_14 N5 C25 C26 C27 180.000 10.0 3 +MM5 sp3_sp3_15 C25 C26 C27 N1 180.000 10.0 3 +MM5 sp2_sp3_11 C10 N11 C12 C13 120.000 20.0 6 +MM5 sp2_sp3_12 C12 N11 C10 C9 120.000 20.0 6 +MM5 sp3_sp3_16 N11 C10 C9 C8 180.000 10.0 3 +MM5 sp3_sp3_17 N7 C8 C9 C10 180.000 10.0 3 +MM5 sp2_sp3_13 C6 N7 C8 C9 120.000 20.0 6 +MM5 sp2_sp3_14 C8 N7 C6 C5 120.000 20.0 6 +MM5 sp3_sp3_18 N4 C5 C6 N7 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -574,47 +654,46 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -MM5 chir_01 N4 NI1 C5 C3 positiv -MM5 chir_02 N1 C17 C18 C27 positiv +MM5 chir_1 N4 C5 C28 C3 both +MM5 chir_2 N1 C18 C17 C27 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -MM5 plan-1 N14 0.020 -MM5 plan-1 C13 0.020 -MM5 plan-1 C1 0.020 -MM5 plan-1 NI1 0.020 -MM5 plan-2 N11 0.020 -MM5 plan-2 NI1 0.020 -MM5 plan-2 C12 0.020 -MM5 plan-2 C10 0.020 -MM5 plan-3 N7 0.020 -MM5 plan-3 NI1 0.020 -MM5 plan-3 C8 0.020 -MM5 plan-3 C6 0.020 -MM5 plan-4 C4 0.020 -MM5 plan-4 C7 0.020 -MM5 plan-4 C16 0.020 -MM5 plan-4 H4 0.020 -MM5 plan-4 C11 0.020 -MM5 plan-4 C14 0.020 -MM5 plan-4 C15 0.020 -MM5 plan-4 H7 0.020 -MM5 plan-4 C28 0.020 -MM5 plan-4 H14 0.020 -MM5 plan-4 H15 0.020 -MM5 plan-4 C17 0.020 -MM5 plan-5 N2 0.020 -MM5 plan-5 C19 0.020 -MM5 plan-5 C20 0.020 -MM5 plan-5 NI2 0.020 -MM5 plan-6 N3 0.020 -MM5 plan-6 C22 0.020 -MM5 plan-6 C23 0.020 -MM5 plan-6 NI2 0.020 -MM5 plan-7 N5 0.020 -MM5 plan-7 C24 0.020 -MM5 plan-7 C25 0.020 -MM5 plan-7 NI2 0.020 +MM5 plan-1 C11 0.020 +MM5 plan-1 C14 0.020 +MM5 plan-1 C15 0.020 +MM5 plan-1 C16 0.020 +MM5 plan-1 C17 0.020 +MM5 plan-1 C28 0.020 +MM5 plan-1 C4 0.020 +MM5 plan-1 C7 0.020 +MM5 plan-1 H14 0.020 +MM5 plan-1 H15 0.020 +MM5 plan-1 H4 0.020 +MM5 plan-1 H7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MM5 ring-1 C4 YES +MM5 ring-1 C7 YES +MM5 ring-1 C11 YES +MM5 ring-1 C14 YES +MM5 ring-1 C15 YES +MM5 ring-1 C16 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MM5 acedrg 311 'dictionary generator' +MM5 'acedrg_database' 12 'data source' +MM5 rdkit 2019.09.1 'Chemoinformatics tool' +MM5 servalcat 0.4.93 'optimization tool' +MM5 metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MM6.cif b/m/MM6.cif index 3d4527467..57bf3b666 100644 --- a/m/MM6.cif +++ b/m/MM6.cif @@ -7,53 +7,54 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MM6 MM6 'NICKEL(II)(1,4,8,11-TETRAAZACYCLOTET' NON-POLYMER 35 15 . +MM6 MM6 NICKEL(II)(1,4,8,11-TETRAAZACYCLOTETRADECANE) NON-POLYMER 34 14 . data_comp_MM6 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MM6 H22 H H 0.000 -0.026 0.001 -0.041 -MM6 C2 C CH2 0.000 -0.413 1.019 0.030 -MM6 H21 H H 0.000 -1.332 1.099 -0.555 -MM6 C1 C CH2 0.000 0.621 1.955 -0.601 -MM6 H12 H H 0.000 0.548 2.966 -0.195 -MM6 H11 H H 0.000 0.520 1.992 -1.687 -MM6 C3 C CH2 0.000 -0.709 1.354 1.496 -MM6 H31 H H 0.000 -1.667 0.932 1.805 -MM6 H32 H H 0.000 -0.721 2.435 1.652 -MM6 N4 N N 0.000 0.365 0.760 2.285 -MM6 NI1 NI NI 0.000 2.170 0.398 1.482 -MM6 N14 N N 0.000 1.915 1.382 -0.251 -MM6 C5 C CH2 0.000 0.205 0.396 3.693 -MM6 H51 H H 0.000 -0.805 0.015 3.854 -MM6 H52 H H 0.000 0.362 1.281 4.313 -MM6 C6 C CH2 0.000 1.234 -0.690 4.073 -MM6 H61 H H 0.000 0.785 -1.676 3.936 -MM6 H62 H H 0.000 1.520 -0.565 5.120 -MM6 N7 N N 0.000 2.418 -0.570 3.225 -MM6 C8 C CH2 0.000 3.717 -1.106 3.603 -MM6 H81 H H 0.000 3.618 -1.898 4.348 -MM6 H82 H H 0.000 4.372 -0.323 3.992 -MM6 C9 C CH2 0.000 4.315 -1.682 2.322 -MM6 H91 H H 0.000 3.501 -2.130 1.750 -MM6 H92 H H 0.000 5.027 -2.459 2.610 -MM6 C10 C CH2 0.000 5.024 -0.631 1.466 -MM6 H101 H H 0.000 5.740 -1.097 0.787 -MM6 H102 H H 0.000 5.541 0.100 2.092 -MM6 N11 N N 0.000 3.981 0.040 0.692 -MM6 C12 C CH2 0.000 4.188 0.494 -0.687 -MM6 H121 H H 0.000 4.178 -0.378 -1.344 -MM6 H122 H H 0.000 5.163 0.983 -0.747 -MM6 C13 C CH2 0.000 3.084 1.485 -1.125 -MM6 H132 H H 0.000 2.793 1.255 -2.152 -MM6 H131 H H 0.000 3.485 2.500 -1.080 +MM6 NI1 NI1 NI NI 4.00 -1.649 28.961 3.430 +MM6 C13 C13 C CH2 0 0.620 29.960 1.929 +MM6 N14 N14 N N -1 -0.303 28.818 2.045 +MM6 C1 C1 C CH2 0 -0.033 27.573 1.250 +MM6 C12 C12 C CH2 0 0.418 30.904 3.056 +MM6 N11 N11 N N -1 -0.935 30.753 3.621 +MM6 C10 C10 C CH2 0 -1.354 31.693 4.717 +MM6 C9 C9 C CH2 0 -1.893 30.954 5.925 +MM6 C8 C8 C CH2 0 -3.225 30.274 5.686 +MM6 N7 N7 N N -1 -3.127 29.175 4.667 +MM6 C6 C6 C CH2 0 -3.949 27.968 4.865 +MM6 C5 C5 C CH2 0 -3.795 27.044 3.714 +MM6 N4 N4 N N -1 -2.492 27.256 3.065 +MM6 C3 C3 C CH2 0 -1.919 26.166 2.208 +MM6 C2 C2 C CH2 0 -0.426 26.322 2.009 +MM6 H131 H131 H H 0 0.461 30.422 1.079 +MM6 H132 H132 H H 0 1.547 29.638 1.934 +MM6 H11 H11 H H 0 0.918 27.519 1.024 +MM6 H12 H12 H H 0 -0.524 27.611 0.405 +MM6 H121 H121 H H 0 0.541 31.824 2.740 +MM6 H122 H122 H H 0 1.084 30.730 3.755 +MM6 H101 H101 H H 0 -2.037 32.306 4.377 +MM6 H102 H102 H H 0 -0.596 32.246 4.996 +MM6 H91 H91 H H 0 -1.989 31.587 6.666 +MM6 H92 H92 H H 0 -1.239 30.280 6.201 +MM6 H81 H81 H H 0 -3.880 30.938 5.388 +MM6 H82 H82 H H 0 -3.553 29.916 6.536 +MM6 H61 H61 H H 0 -4.891 28.223 4.959 +MM6 H62 H62 H H 0 -3.670 27.516 5.689 +MM6 H51 H51 H H 0 -4.512 27.203 3.065 +MM6 H52 H52 H H 0 -3.864 26.117 4.027 +MM6 H31 H31 H H 0 -2.366 26.166 1.337 +MM6 H32 H32 H H 0 -2.095 25.295 2.619 +MM6 H21 H21 H H 0 0.010 26.334 2.886 +MM6 H22 H22 H H 0 -0.087 25.540 1.528 loop_ _chem_comp_tree.comp_id @@ -61,93 +62,133 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -MM6 H22 n/a C2 START -MM6 C2 H22 C3 . -MM6 H21 C2 . . -MM6 C1 C2 H11 . -MM6 H12 C1 . . -MM6 H11 C1 . . -MM6 C3 C2 N4 . -MM6 H31 C3 . . -MM6 H32 C3 . . -MM6 N4 C3 C5 . -MM6 NI1 N4 N14 . -MM6 N14 NI1 . . -MM6 C5 N4 C6 . -MM6 H51 C5 . . -MM6 H52 C5 . . -MM6 C6 C5 N7 . -MM6 H61 C6 . . -MM6 H62 C6 . . -MM6 N7 C6 C8 . -MM6 C8 N7 C9 . -MM6 H81 C8 . . -MM6 H82 C8 . . -MM6 C9 C8 C10 . -MM6 H91 C9 . . -MM6 H92 C9 . . -MM6 C10 C9 N11 . -MM6 H101 C10 . . -MM6 H102 C10 . . -MM6 N11 C10 C12 . -MM6 C12 N11 C13 . -MM6 H121 C12 . . -MM6 H122 C12 . . -MM6 C13 C12 H131 . -MM6 H132 C13 . . -MM6 H131 C13 . END -MM6 C13 N14 . ADD -MM6 N14 C1 . ADD -MM6 NI1 N11 . ADD -MM6 NI1 N7 . ADD +MM6 H22 n/a C2 START +MM6 C2 H22 C3 . +MM6 H21 C2 . . +MM6 C1 C2 H11 . +MM6 H12 C1 . . +MM6 H11 C1 . . +MM6 C3 C2 N4 . +MM6 H31 C3 . . +MM6 H32 C3 . . +MM6 N4 C3 C5 . +MM6 NI1 N4 N14 . +MM6 N14 NI1 . . +MM6 C5 N4 C6 . +MM6 H51 C5 . . +MM6 H52 C5 . . +MM6 C6 C5 N7 . +MM6 H61 C6 . . +MM6 H62 C6 . . +MM6 N7 C6 C8 . +MM6 C8 N7 C9 . +MM6 H81 C8 . . +MM6 H82 C8 . . +MM6 C9 C8 C10 . +MM6 H91 C9 . . +MM6 H92 C9 . . +MM6 C10 C9 N11 . +MM6 H101 C10 . . +MM6 H102 C10 . . +MM6 N11 C10 C12 . +MM6 C12 N11 C13 . +MM6 H121 C12 . . +MM6 H122 C12 . . +MM6 C13 C12 H131 . +MM6 H132 C13 . . +MM6 H131 C13 . END +MM6 C13 N14 . ADD +MM6 N14 C1 . ADD +MM6 NI1 N11 . ADD +MM6 NI1 N7 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MM6 C13 C(CHHN)(NC)(H)2 +MM6 N14 N(CCHH)2 +MM6 C1 C(CCHH)(NC)(H)2 +MM6 C12 C(CHHN)(NC)(H)2 +MM6 N11 N(CCHH)2 +MM6 C10 C(CCHH)(NC)(H)2 +MM6 C9 C(CHHN)2(H)2 +MM6 C8 C(CCHH)(NC)(H)2 +MM6 N7 N(CCHH)2 +MM6 C6 C(CHHN)(NC)(H)2 +MM6 C5 C(CHHN)(NC)(H)2 +MM6 N4 N(CCHH)2 +MM6 C3 C(CCHH)(NC)(H)2 +MM6 C2 C(CHHN)2(H)2 +MM6 H131 H(CCHN) +MM6 H132 H(CCHN) +MM6 H11 H(CCHN) +MM6 H12 H(CCHN) +MM6 H121 H(CCHN) +MM6 H122 H(CCHN) +MM6 H101 H(CCHN) +MM6 H102 H(CCHN) +MM6 H91 H(CCCH) +MM6 H92 H(CCCH) +MM6 H81 H(CCHN) +MM6 H82 H(CCHN) +MM6 H61 H(CCHN) +MM6 H62 H(CCHN) +MM6 H51 H(CCHN) +MM6 H52 H(CCHN) +MM6 H31 H(CCHN) +MM6 H32 H(CCHN) +MM6 H21 H(CCCH) +MM6 H22 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MM6 C13 N14 single 1.455 0.020 1.455 0.020 -MM6 C13 C12 single 1.524 0.020 1.524 0.020 -MM6 H131 C13 single 1.089 0.010 0.989 0.005 -MM6 H132 C13 single 1.089 0.010 0.989 0.005 -MM6 N14 C1 single 1.455 0.020 1.455 0.020 -MM6 N14 NI1 single 2.020 0.020 2.020 0.020 -MM6 C1 C2 single 1.524 0.020 1.524 0.020 -MM6 H11 C1 single 1.089 0.010 0.989 0.005 -MM6 H12 C1 single 1.089 0.010 0.989 0.005 -MM6 NI1 N4 single 2.020 0.020 2.020 0.020 -MM6 NI1 N11 single 2.020 0.020 2.020 0.020 -MM6 NI1 N7 single 2.020 0.020 2.020 0.020 -MM6 C12 N11 single 1.455 0.020 1.455 0.020 -MM6 H121 C12 single 1.089 0.010 0.989 0.005 -MM6 H122 C12 single 1.089 0.010 0.989 0.005 -MM6 N11 C10 single 1.455 0.020 1.455 0.020 -MM6 C10 C9 single 1.524 0.020 1.524 0.020 -MM6 H101 C10 single 1.089 0.010 0.989 0.005 -MM6 H102 C10 single 1.089 0.010 0.989 0.005 -MM6 C9 C8 single 1.524 0.020 1.524 0.020 -MM6 H91 C9 single 1.089 0.010 0.989 0.005 -MM6 H92 C9 single 1.089 0.010 0.989 0.005 -MM6 C8 N7 single 1.455 0.020 1.455 0.020 -MM6 H81 C8 single 1.089 0.010 0.989 0.005 -MM6 H82 C8 single 1.089 0.010 0.989 0.005 -MM6 N7 C6 single 1.455 0.020 1.455 0.020 -MM6 C6 C5 single 1.524 0.020 1.524 0.020 -MM6 H61 C6 single 1.089 0.010 0.989 0.005 -MM6 H62 C6 single 1.089 0.010 0.989 0.005 -MM6 C5 N4 single 1.455 0.020 1.455 0.020 -MM6 H51 C5 single 1.089 0.010 0.989 0.005 -MM6 H52 C5 single 1.089 0.010 0.989 0.005 -MM6 N4 C3 single 1.455 0.020 1.455 0.020 -MM6 C3 C2 single 1.524 0.020 1.524 0.020 -MM6 H31 C3 single 1.089 0.010 0.989 0.005 -MM6 H32 C3 single 1.089 0.010 0.989 0.005 -MM6 H21 C2 single 1.089 0.010 0.989 0.005 -MM6 C2 H22 single 1.089 0.010 0.989 0.005 +MM6 N14 NI1 SINGLE n 1.92 0.02 1.92 0.02 +MM6 NI1 N4 SINGLE n 1.92 0.02 1.92 0.02 +MM6 NI1 N11 SINGLE n 1.92 0.02 1.92 0.02 +MM6 NI1 N7 SINGLE n 1.92 0.02 1.92 0.02 +MM6 C13 N14 SINGLE n 1.467 0.0200 1.467 0.0200 +MM6 C13 C12 SINGLE n 1.494 0.0200 1.494 0.0200 +MM6 N14 C1 SINGLE n 1.488 0.0200 1.488 0.0200 +MM6 C1 C2 SINGLE n 1.513 0.0117 1.513 0.0117 +MM6 C12 N11 SINGLE n 1.467 0.0200 1.467 0.0200 +MM6 N11 C10 SINGLE n 1.488 0.0200 1.488 0.0200 +MM6 C10 C9 SINGLE n 1.513 0.0117 1.513 0.0117 +MM6 C9 C8 SINGLE n 1.513 0.0117 1.513 0.0117 +MM6 C8 N7 SINGLE n 1.488 0.0200 1.488 0.0200 +MM6 N7 C6 SINGLE n 1.467 0.0200 1.467 0.0200 +MM6 C6 C5 SINGLE n 1.494 0.0200 1.494 0.0200 +MM6 C5 N4 SINGLE n 1.467 0.0200 1.467 0.0200 +MM6 N4 C3 SINGLE n 1.488 0.0200 1.488 0.0200 +MM6 C3 C2 SINGLE n 1.513 0.0117 1.513 0.0117 +MM6 C13 H131 SINGLE n 1.092 0.0100 0.980 0.0171 +MM6 C13 H132 SINGLE n 1.092 0.0100 0.980 0.0171 +MM6 C1 H11 SINGLE n 1.092 0.0100 0.978 0.0136 +MM6 C1 H12 SINGLE n 1.092 0.0100 0.978 0.0136 +MM6 C12 H121 SINGLE n 1.092 0.0100 0.980 0.0171 +MM6 C12 H122 SINGLE n 1.092 0.0100 0.980 0.0171 +MM6 C10 H101 SINGLE n 1.092 0.0100 0.978 0.0136 +MM6 C10 H102 SINGLE n 1.092 0.0100 0.978 0.0136 +MM6 C9 H91 SINGLE n 1.092 0.0100 0.979 0.0176 +MM6 C9 H92 SINGLE n 1.092 0.0100 0.979 0.0176 +MM6 C8 H81 SINGLE n 1.092 0.0100 0.978 0.0136 +MM6 C8 H82 SINGLE n 1.092 0.0100 0.978 0.0136 +MM6 C6 H61 SINGLE n 1.092 0.0100 0.980 0.0171 +MM6 C6 H62 SINGLE n 1.092 0.0100 0.980 0.0171 +MM6 C5 H51 SINGLE n 1.092 0.0100 0.980 0.0171 +MM6 C5 H52 SINGLE n 1.092 0.0100 0.980 0.0171 +MM6 C3 H31 SINGLE n 1.092 0.0100 0.978 0.0136 +MM6 C3 H32 SINGLE n 1.092 0.0100 0.978 0.0136 +MM6 C2 H21 SINGLE n 1.092 0.0100 0.979 0.0176 +MM6 C2 H22 SINGLE n 1.092 0.0100 0.979 0.0176 loop_ _chem_comp_angle.comp_id @@ -156,84 +197,84 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MM6 H22 C2 H21 107.900 3.000 -MM6 H22 C2 C1 109.470 3.000 -MM6 H22 C2 C3 109.470 3.000 -MM6 H21 C2 C1 109.470 3.000 -MM6 H21 C2 C3 109.470 3.000 -MM6 C1 C2 C3 111.000 3.000 -MM6 C2 C1 H12 109.470 3.000 -MM6 C2 C1 H11 109.470 3.000 -MM6 C2 C1 N14 105.000 3.000 -MM6 H12 C1 H11 107.900 3.000 -MM6 H12 C1 N14 109.470 3.000 -MM6 H11 C1 N14 109.470 3.000 -MM6 C2 C3 H31 109.470 3.000 -MM6 C2 C3 H32 109.470 3.000 -MM6 C2 C3 N4 105.000 3.000 -MM6 H31 C3 H32 107.900 3.000 -MM6 H31 C3 N4 109.470 3.000 -MM6 H32 C3 N4 109.470 3.000 -MM6 C3 N4 NI1 120.000 3.000 -MM6 C3 N4 C5 120.000 3.000 -MM6 NI1 N4 C5 120.000 3.000 -MM6 N4 NI1 N14 90.000 3.000 -MM6 N4 NI1 N11 180.000 3.000 -MM6 N4 NI1 N7 90.000 3.000 -MM6 N11 NI1 N7 90.000 3.000 -MM6 N14 NI1 N11 90.000 3.000 -MM6 N14 NI1 N7 180.000 3.000 -MM6 NI1 N14 C13 120.000 3.000 -MM6 NI1 N14 C1 120.000 3.000 -MM6 C13 N14 C1 120.000 3.000 -MM6 N4 C5 H51 109.470 3.000 -MM6 N4 C5 H52 109.470 3.000 -MM6 N4 C5 C6 105.000 3.000 -MM6 H51 C5 H52 107.900 3.000 -MM6 H51 C5 C6 109.470 3.000 -MM6 H52 C5 C6 109.470 3.000 -MM6 C5 C6 H61 109.470 3.000 -MM6 C5 C6 H62 109.470 3.000 -MM6 C5 C6 N7 105.000 3.000 -MM6 H61 C6 H62 107.900 3.000 -MM6 H61 C6 N7 109.470 3.000 -MM6 H62 C6 N7 109.470 3.000 -MM6 C6 N7 C8 120.000 3.000 -MM6 C6 N7 NI1 120.000 3.000 -MM6 C8 N7 NI1 120.000 3.000 -MM6 N7 C8 H81 109.470 3.000 -MM6 N7 C8 H82 109.470 3.000 -MM6 N7 C8 C9 105.000 3.000 -MM6 H81 C8 H82 107.900 3.000 -MM6 H81 C8 C9 109.470 3.000 -MM6 H82 C8 C9 109.470 3.000 -MM6 C8 C9 H91 109.470 3.000 -MM6 C8 C9 H92 109.470 3.000 -MM6 C8 C9 C10 111.000 3.000 -MM6 H91 C9 H92 107.900 3.000 -MM6 H91 C9 C10 109.470 3.000 -MM6 H92 C9 C10 109.470 3.000 -MM6 C9 C10 H101 109.470 3.000 -MM6 C9 C10 H102 109.470 3.000 -MM6 C9 C10 N11 105.000 3.000 -MM6 H101 C10 H102 107.900 3.000 -MM6 H101 C10 N11 109.470 3.000 -MM6 H102 C10 N11 109.470 3.000 -MM6 C10 N11 C12 120.000 3.000 -MM6 C10 N11 NI1 120.000 3.000 -MM6 C12 N11 NI1 120.000 3.000 -MM6 N11 C12 H121 109.470 3.000 -MM6 N11 C12 H122 109.470 3.000 -MM6 N11 C12 C13 105.000 3.000 -MM6 H121 C12 H122 107.900 3.000 -MM6 H121 C12 C13 109.470 3.000 -MM6 H122 C12 C13 109.470 3.000 -MM6 C12 C13 H132 109.470 3.000 -MM6 C12 C13 H131 109.470 3.000 -MM6 C12 C13 N14 105.000 3.000 -MM6 H132 C13 H131 107.900 3.000 -MM6 H132 C13 N14 109.470 3.000 -MM6 H131 C13 N14 109.470 3.000 +MM6 NI1 N14 C13 109.47 5.0 +MM6 NI1 N14 C1 109.47 5.0 +MM6 NI1 N4 C5 109.47 5.0 +MM6 NI1 N4 C3 109.47 5.0 +MM6 NI1 N11 C12 109.47 5.0 +MM6 NI1 N11 C10 109.47 5.0 +MM6 NI1 N7 C8 109.47 5.0 +MM6 NI1 N7 C6 109.47 5.0 +MM6 N14 C13 C12 110.867 1.50 +MM6 N14 C13 H131 109.354 1.50 +MM6 N14 C13 H132 109.354 1.50 +MM6 C12 C13 H131 109.660 1.50 +MM6 C12 C13 H132 109.660 1.50 +MM6 H131 C13 H132 108.181 1.50 +MM6 C13 N14 C1 114.632 3.00 +MM6 N14 C1 C2 112.069 1.50 +MM6 N14 C1 H11 109.670 1.57 +MM6 N14 C1 H12 109.670 1.57 +MM6 C2 C1 H11 109.373 1.50 +MM6 C2 C1 H12 109.373 1.50 +MM6 H11 C1 H12 108.186 3.00 +MM6 C13 C12 N11 110.867 1.50 +MM6 C13 C12 H121 109.660 1.50 +MM6 C13 C12 H122 109.660 1.50 +MM6 N11 C12 H121 109.354 1.50 +MM6 N11 C12 H122 109.354 1.50 +MM6 H121 C12 H122 108.181 1.50 +MM6 C12 N11 C10 114.632 3.00 +MM6 N11 C10 C9 112.069 1.50 +MM6 N11 C10 H101 109.670 1.57 +MM6 N11 C10 H102 109.670 1.57 +MM6 C9 C10 H101 109.373 1.50 +MM6 C9 C10 H102 109.373 1.50 +MM6 H101 C10 H102 108.186 3.00 +MM6 C10 C9 C8 113.113 1.50 +MM6 C10 C9 H91 108.999 1.50 +MM6 C10 C9 H92 108.999 1.50 +MM6 C8 C9 H91 108.999 1.50 +MM6 C8 C9 H92 108.999 1.50 +MM6 H91 C9 H92 107.601 2.35 +MM6 C9 C8 N7 112.069 1.50 +MM6 C9 C8 H81 109.373 1.50 +MM6 C9 C8 H82 109.373 1.50 +MM6 N7 C8 H81 109.670 1.57 +MM6 N7 C8 H82 109.670 1.57 +MM6 H81 C8 H82 108.186 3.00 +MM6 C8 N7 C6 114.632 3.00 +MM6 N7 C6 C5 110.867 1.50 +MM6 N7 C6 H61 109.354 1.50 +MM6 N7 C6 H62 109.354 1.50 +MM6 C5 C6 H61 109.660 1.50 +MM6 C5 C6 H62 109.660 1.50 +MM6 H61 C6 H62 108.181 1.50 +MM6 C6 C5 N4 110.867 1.50 +MM6 C6 C5 H51 109.660 1.50 +MM6 C6 C5 H52 109.660 1.50 +MM6 N4 C5 H51 109.354 1.50 +MM6 N4 C5 H52 109.354 1.50 +MM6 H51 C5 H52 108.181 1.50 +MM6 C5 N4 C3 114.632 3.00 +MM6 N4 C3 C2 112.069 1.50 +MM6 N4 C3 H31 109.670 1.57 +MM6 N4 C3 H32 109.670 1.57 +MM6 C2 C3 H31 109.373 1.50 +MM6 C2 C3 H32 109.373 1.50 +MM6 H31 C3 H32 108.186 3.00 +MM6 C1 C2 C3 113.113 1.50 +MM6 C1 C2 H21 108.999 1.50 +MM6 C1 C2 H22 108.999 1.50 +MM6 C3 C2 H21 108.999 1.50 +MM6 C3 C2 H22 108.999 1.50 +MM6 H21 C2 H22 107.601 2.35 +MM6 N14 NI1 N11 89.74 4.78 +MM6 N14 NI1 N7 176.81 16.21 +MM6 N14 NI1 N4 89.74 4.78 +MM6 N11 NI1 N7 89.74 4.78 +MM6 N11 NI1 N4 176.81 16.21 +MM6 N7 NI1 N4 89.74 4.78 loop_ _chem_comp_tor.comp_id @@ -245,53 +286,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MM6 var_1 H22 C2 C1 N14 -30.000 20.000 3 -MM6 var_2 H22 C2 C3 N4 30.000 20.000 3 -MM6 var_3 C2 C3 N4 C5 -150.000 20.000 1 -MM6 var_4 C3 N4 NI1 N14 0.000 20.000 1 -MM6 var_5 C12 N11 NI1 N14 0.000 20.000 1 -MM6 var_6 C6 N7 NI1 N4 0.000 20.000 1 -MM6 var_7 C1 N14 NI1 N4 0.000 20.000 1 -MM6 var_8 NI1 N14 C1 C2 -30.000 20.000 1 -MM6 var_9 C3 N4 C5 C6 150.000 20.000 1 -MM6 var_10 N4 C5 C6 N7 30.000 20.000 3 -MM6 var_11 C5 C6 N7 C8 150.000 20.000 1 -MM6 var_12 C6 N7 C8 C9 150.000 20.000 1 -MM6 var_13 N7 C8 C9 C10 90.000 20.000 3 -MM6 var_14 C8 C9 C10 N11 -90.000 20.000 3 -MM6 var_15 C9 C10 N11 C12 -150.000 20.000 1 -MM6 var_16 C10 N11 C12 C13 -150.000 20.000 1 -MM6 var_17 N11 C12 C13 N14 -30.000 20.000 3 -MM6 var_18 C12 C13 N14 NI1 0.000 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -MM6 chir_01 NI1 N4 N11 N14 cross2 +MM6 sp2_sp3_1 C1 N14 C13 C12 120.000 20.0 6 +MM6 sp3_sp3_1 N11 C12 C13 N14 180.000 10.0 3 +MM6 sp2_sp3_2 C3 N4 C5 C6 120.000 20.0 6 +MM6 sp2_sp3_3 C5 N4 C3 C2 120.000 20.0 6 +MM6 sp3_sp3_2 C1 C2 C3 N4 180.000 10.0 3 +MM6 sp2_sp3_4 C13 N14 C1 C2 120.000 20.0 6 +MM6 sp3_sp3_3 N14 C1 C2 C3 180.000 10.0 3 +MM6 sp2_sp3_5 C10 N11 C12 C13 120.000 20.0 6 +MM6 sp2_sp3_6 C12 N11 C10 C9 120.000 20.0 6 +MM6 sp3_sp3_4 N11 C10 C9 C8 180.000 10.0 3 +MM6 sp3_sp3_5 N7 C8 C9 C10 180.000 10.0 3 +MM6 sp2_sp3_7 C6 N7 C8 C9 120.000 20.0 6 +MM6 sp2_sp3_8 C8 N7 C6 C5 120.000 20.0 6 +MM6 sp3_sp3_6 N4 C5 C6 N7 180.000 10.0 3 loop_ -_chem_comp_plane_atom.comp_id -_chem_comp_plane_atom.plane_id -_chem_comp_plane_atom.atom_id -_chem_comp_plane_atom.dist_esd -MM6 plan-1 N14 0.020 -MM6 plan-1 C13 0.020 -MM6 plan-1 C1 0.020 -MM6 plan-1 NI1 0.020 -MM6 plan-2 N11 0.020 -MM6 plan-2 NI1 0.020 -MM6 plan-2 C12 0.020 -MM6 plan-2 C10 0.020 -MM6 plan-3 N7 0.020 -MM6 plan-3 NI1 0.020 -MM6 plan-3 C8 0.020 -MM6 plan-3 C6 0.020 -MM6 plan-4 N4 0.020 -MM6 plan-4 NI1 0.020 -MM6 plan-4 C5 0.020 -MM6 plan-4 C3 0.020 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MM6 acedrg 311 'dictionary generator' +MM6 'acedrg_database' 12 'data source' +MM6 rdkit 2019.09.1 'Chemoinformatics tool' +MM6 servalcat 0.4.93 'optimization tool' +MM6 metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MMC.cif b/m/MMC.cif index dbd4d170b..5b80485bc 100644 --- a/m/MMC.cif +++ b/m/MMC.cif @@ -7,23 +7,24 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MMC MMC 'METHYL MERCURY ION ' NON-POLYMER 5 2 . +MMC MMC "METHYL MERCURY ION" NON-POLYMER 4 1 . data_comp_MMC loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MMC C C CH3 0.000 0.000 0.000 0.000 -MMC H3 H H 0.000 0.731 -0.505 -0.630 -MMC H1 H H 0.000 0.319 1.027 0.174 -MMC H2 H H 0.000 -0.081 -0.522 0.953 -MMC HG HG HG 1.000 -1.867 0.000 -0.959 +MMC HG HG HG HG 1.00 -2.225 10.887 24.331 +MMC C C C CH3 -1 -1.476 11.586 26.107 +MMC H1 H1 H H 0 -2.190 11.812 26.683 +MMC H2 H2 H H 0 -0.946 12.352 25.946 +MMC H3 H3 H H 0 -0.946 10.916 26.511 loop_ _chem_comp_tree.comp_id @@ -31,25 +32,35 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -MMC C n/a HG START -MMC H3 C . . -MMC H1 C . . -MMC H2 C . . -MMC HG C . END +MMC C n/a HG START +MMC H3 C . . +MMC H1 C . . +MMC H2 C . . +MMC HG C . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MMC C C(H)3 +MMC H1 H(CHH) +MMC H2 H(CHH) +MMC H3 H(CHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MMC HG C single 2.362 0.020 2.362 0.020 -MMC H1 C single 1.089 0.010 0.989 0.005 -MMC H2 C single 1.089 0.010 0.989 0.005 -MMC H3 C single 1.089 0.010 0.989 0.005 +MMC HG C SINGLE n 2.05 0.2 2.05 0.2 +MMC C H1 SINGLE n 1.092 0.0100 0.945 0.0129 +MMC C H2 SINGLE n 1.092 0.0100 0.945 0.0129 +MMC C H3 SINGLE n 1.092 0.0100 0.945 0.0129 loop_ _chem_comp_angle.comp_id @@ -58,9 +69,20 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MMC H3 C H1 109.470 3.000 -MMC H3 C H2 109.470 3.000 -MMC H1 C H2 109.470 3.000 -MMC H3 C HG 109.500 3.000 -MMC H1 C HG 109.500 3.000 -MMC H2 C HG 109.500 3.000 +MMC HG C H1 109.47 5.0 +MMC HG C H2 109.47 5.0 +MMC HG C H3 109.47 5.0 +MMC H1 C H2 109.471 3.00 +MMC H1 C H3 109.471 3.00 +MMC H2 C H3 109.471 3.00 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MMC acedrg 311 'dictionary generator' +MMC 'acedrg_database' 12 'data source' +MMC rdkit 2019.09.1 'Chemoinformatics tool' +MMC servalcat 0.4.93 'optimization tool' +MMC metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MNH.cif b/m/MNH.cif index ee5f19835..01cc0c22d 100644 --- a/m/MNH.cif +++ b/m/MNH.cif @@ -7,91 +7,92 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MNH MNH 'MANGANESE PROTOPORPHYRIN IX ' NON-POLYMER 73 43 . +MNH MNH "MANGANESE PROTOPORPHYRIN IX" NON-POLYMER 72 42 . data_comp_MNH loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MNH O2D O OC -0.500 27.924 43.304 181.406 -MNH CGD C C 0.000 27.327 42.396 182.026 -MNH O1D O OC -0.500 27.246 41.242 181.551 -MNH CBD C CH2 0.000 26.577 42.826 183.264 -MNH HBD1 H H 0.000 26.462 43.909 183.185 -MNH HBD2 H H 0.000 27.229 42.591 184.108 -MNH CAD C CH2 0.000 25.216 42.184 183.479 -MNH HAD1 H H 0.000 25.385 41.139 183.748 -MNH HAD2 H H 0.000 24.677 42.232 182.531 -MNH C3D C CR5 0.000 24.393 42.866 184.569 -MNH C2D C CR5 0.000 24.383 42.583 185.900 -MNH CMD C CH3 0.000 25.168 41.571 186.738 -MNH HMD3 H H 0.000 25.352 40.697 186.166 -MNH HMD2 H H 0.000 26.094 41.994 187.036 -MNH HMD1 H H 0.000 24.610 41.311 187.602 -MNH C1D C CR5 0.000 23.362 43.496 186.393 -MNH CHD C C1 0.000 22.856 43.849 187.610 -MNH HHD H H 0.000 23.194 43.057 188.256 -MNH C4D C CR5 0.000 23.444 43.913 184.299 -MNH CHA C C1 0.000 22.950 44.536 183.165 -MNH HHA H H 0.000 23.360 44.007 182.322 -MNH ND N NT 1.000 22.822 44.333 185.444 -MNH MN MN MN 2.000 21.142 45.562 185.604 -MNH NB N NR5 1.000 20.116 47.510 185.919 -MNH C4B C CR5 0.000 19.604 48.039 187.095 -MNH C3B C CR5 0.000 18.814 49.204 186.722 -MNH CAB C C1 0.000 18.020 50.049 187.715 -MNH HAB H H 0.000 17.524 49.374 188.392 -MNH CBB C C2 0.000 17.651 51.464 188.128 -MNH HBB2 H H 0.000 16.979 51.702 188.991 -MNH HBB1 H H 0.000 18.022 52.380 187.602 -MNH C2B C CR5 0.000 18.798 49.472 185.366 -MNH CMB C CH3 0.000 18.159 50.469 184.373 -MNH HMB3 H H 0.000 18.009 51.407 184.848 -MNH HMB2 H H 0.000 18.797 50.604 183.534 -MNH HMB1 H H 0.000 17.222 50.097 184.039 -MNH C1B C CR5 0.000 19.679 48.410 184.945 -MNH CHB C C1 0.000 20.040 47.997 183.673 -MNH HHB H H 0.000 19.485 48.620 182.992 -MNH NC N NT 0.000 21.420 45.587 187.746 -MNH C4C C CR5 0.000 22.149 44.667 188.459 -MNH C3C C CR5 0.000 21.881 44.769 189.878 -MNH CAC C C1 0.000 22.388 43.802 190.937 -MNH HAC H H 0.000 21.627 43.246 191.458 -MNH CBC C C2 0.000 23.811 43.511 191.361 -MNH HBC2 H H 0.000 24.079 42.774 192.158 -MNH HBC1 H H 0.000 24.704 44.011 190.909 -MNH C2C C CR5 0.000 21.044 45.804 190.051 -MNH CMC C CH3 0.000 20.386 46.337 191.328 -MNH HMC3 H H 0.000 21.119 46.463 192.084 -MNH HMC2 H H 0.000 19.925 47.272 191.131 -MNH HMC1 H H 0.000 19.651 45.651 191.666 -MNH C1C C CR5 0.000 20.778 46.323 188.718 -MNH CHC C C1 0.000 19.997 47.351 188.227 -MNH HHC H H 0.000 19.489 47.796 189.066 -MNH NA N NT 0.000 21.455 46.204 183.623 -MNH C4A C CR5 0.000 20.783 47.155 182.889 -MNH C3A C CR5 0.000 20.964 47.076 181.447 -MNH CMA C CH3 0.000 20.269 47.975 180.434 -MNH HMA3 H H 0.000 20.106 48.933 180.859 -MNH HMA2 H H 0.000 20.875 48.074 179.570 -MNH HMA1 H H 0.000 19.337 47.550 180.161 -MNH C2A C CR5 0.000 21.784 46.013 181.328 -MNH C1A C CR5 0.000 22.160 45.541 182.650 -MNH CAA C CH2 0.000 22.354 45.346 180.075 -MNH HAA1 H H 0.000 23.268 44.811 180.342 -MNH HAA2 H H 0.000 22.587 46.117 179.337 -MNH CBA C CH2 0.000 21.341 44.366 179.487 -MNH HBA1 H H 0.000 20.401 44.917 179.552 -MNH HBA2 H H 0.000 21.336 43.553 180.216 -MNH CGA C C 0.000 21.500 43.792 178.083 -MNH O1A O OC -0.500 22.588 43.825 177.466 -MNH O2A O OC -0.500 20.474 43.173 177.722 +MNH MN MN MN MN 2.00 21.527 46.001 185.649 +MNH CHA CHA C C1 0 23.063 44.489 183.003 +MNH CHB CHB C C1 0 19.939 48.126 183.497 +MNH CHC CHC C C1 0 19.958 47.484 188.297 +MNH CHD CHD C C1 0 23.152 43.883 187.789 +MNH NA NA N NRD5 -1 21.504 46.268 183.564 +MNH C1A C1A C CR5 0 22.203 45.543 182.656 +MNH C2A C2A C CR5 0 21.921 46.016 181.388 +MNH C3A C3A C CR5 0 21.028 47.042 181.529 +MNH C4A C4A C CR5 0 20.786 47.193 182.874 +MNH CMA CMA C CH3 0 20.440 47.858 180.405 +MNH CAA CAA C CH2 0 22.485 45.488 180.093 +MNH CBA CBA C CH2 0 21.698 44.321 179.502 +MNH CGA CGA C C 0 22.059 43.979 178.059 +MNH O1A O1A O OC -1 23.056 43.254 177.861 +MNH O2A O2A O O 0 21.338 44.442 177.150 +MNH NB NB N NRD5 1 20.149 47.579 185.852 +MNH C1B C1B C CR5 0 19.611 48.317 184.852 +MNH C2B C2B C CR5 0 18.718 49.251 185.382 +MNH C3B C3B C CR5 0 18.690 49.069 186.792 +MNH C4B C4B C CR5 0 19.600 48.042 187.042 +MNH CMB CMB C CH3 0 17.902 50.246 184.602 +MNH CAB CAB C C1 0 17.932 49.804 187.851 +MNH CBB CBB C C2 0 17.243 50.924 187.888 +MNH NC NC N NRD5 -1 21.545 45.726 187.747 +MNH C1C C1C C CR5 0 20.828 46.436 188.651 +MNH C2C C2C C CR5 0 21.098 45.961 189.934 +MNH C3C C3C C CR5 0 22.026 44.896 189.823 +MNH C4C C4C C CR5 0 22.288 44.785 188.456 +MNH CMC CMC C CH3 0 20.514 46.463 191.228 +MNH CAC CAC C C1 0 22.564 44.150 191.004 +MNH CBC CBC C C2 0 23.320 43.087 191.156 +MNH ND ND N NRD5 1 22.899 44.424 185.432 +MNH C1D C1D C CR5 0 23.441 43.676 186.428 +MNH C2D C2D C CR5 0 24.274 42.728 185.877 +MNH C3D C3D C CR5 0 24.249 42.899 184.521 +MNH C4D C4D C CR5 0 23.397 43.955 184.258 +MNH CMD CMD C CH3 0 25.086 41.689 186.609 +MNH CAD CAD C CH2 0 25.020 42.099 183.500 +MNH CBD CBD C CH2 0 26.379 42.696 183.146 +MNH CGD CGD C C 0 27.037 42.092 181.909 +MNH O1D O1D O O 0 27.666 41.022 182.044 +MNH O2D O2D O OC -1 26.914 42.699 180.825 +MNH HHA HHA H H 0 23.489 44.072 182.269 +MNH HHB HHB H H 0 19.538 48.745 182.905 +MNH HHC HHC H H 0 19.548 47.913 189.032 +MNH HHD HHD H H 0 23.649 43.341 188.379 +MNH HMA1 HMA1 H H 0 19.567 48.195 180.660 +MNH HMA2 HMA2 H H 0 20.337 47.309 179.612 +MNH HMA3 HMA3 H H 0 21.027 48.605 180.204 +MNH HAA1 HAA1 H H 0 23.413 45.199 180.235 +MNH HAA2 HAA2 H H 0 22.523 46.209 179.428 +MNH HBA1 HBA1 H H 0 20.737 44.533 179.543 +MNH HBA2 HBA2 H H 0 21.849 43.523 180.060 +MNH HMB1 HMB1 H H 0 17.055 50.397 185.051 +MNH HMB2 HMB2 H H 0 17.723 49.907 183.711 +MNH HMB3 HMB3 H H 0 18.386 51.085 184.537 +MNH HAB HAB H H 0 17.904 49.375 188.691 +MNH HBB1 HBB1 H H 0 16.806 51.177 188.685 +MNH HBB2 HBB2 H H 0 17.207 51.489 187.136 +MNH HMC1 HMC1 H H 0 20.331 45.717 191.820 +MNH HMC2 HMC2 H H 0 19.683 46.934 191.063 +MNH HMC3 HMC3 H H 0 21.144 47.065 191.657 +MNH HAC HAC H H 0 22.340 44.514 191.846 +MNH HBC1 HBC1 H H 0 23.559 42.804 192.024 +MNH HBC2 HBC2 H H 0 23.609 42.595 190.408 +MNH HMD1 HMD1 H H 0 25.045 40.842 186.137 +MNH HMD2 HMD2 H H 0 24.737 41.558 187.504 +MNH HMD3 HMD3 H H 0 26.010 41.980 186.665 +MNH HAD1 HAD1 H H 0 24.488 42.021 182.677 +MNH HAD2 HAD2 H H 0 25.153 41.182 183.823 +MNH HBD1 HBD1 H H 0 26.986 42.578 183.913 +MNH HBD2 HBD2 H H 0 26.271 43.665 183.002 loop_ _chem_comp_tree.comp_id @@ -99,177 +100,255 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -MNH O2D n/a CGD START -MNH CGD O2D CBD . -MNH O1D CGD . . -MNH CBD CGD CAD . -MNH HBD1 CBD . . -MNH HBD2 CBD . . -MNH CAD CBD C3D . -MNH HAD1 CAD . . -MNH HAD2 CAD . . -MNH C3D CAD C4D . -MNH C2D C3D C1D . -MNH CMD C2D HMD1 . -MNH HMD3 CMD . . -MNH HMD2 CMD . . -MNH HMD1 CMD . . -MNH C1D C2D CHD . -MNH CHD C1D HHD . -MNH HHD CHD . . -MNH C4D C3D ND . -MNH CHA C4D HHA . -MNH HHA CHA . . -MNH ND C4D MN . -MNH MN ND NA . -MNH NB MN C4B . -MNH C4B NB C3B . -MNH C3B C4B C2B . -MNH CAB C3B CBB . -MNH HAB CAB . . -MNH CBB CAB HBB1 . -MNH HBB2 CBB . . -MNH HBB1 CBB . . -MNH C2B C3B C1B . -MNH CMB C2B HMB1 . -MNH HMB3 CMB . . -MNH HMB2 CMB . . -MNH HMB1 CMB . . -MNH C1B C2B CHB . -MNH CHB C1B HHB . -MNH HHB CHB . . -MNH NC MN C4C . -MNH C4C NC C3C . -MNH C3C C4C C2C . -MNH CAC C3C CBC . -MNH HAC CAC . . -MNH CBC CAC HBC1 . -MNH HBC2 CBC . . -MNH HBC1 CBC . . -MNH C2C C3C C1C . -MNH CMC C2C HMC1 . -MNH HMC3 CMC . . -MNH HMC2 CMC . . -MNH HMC1 CMC . . -MNH C1C C2C CHC . -MNH CHC C1C HHC . -MNH HHC CHC . . -MNH NA MN C4A . -MNH C4A NA C3A . -MNH C3A C4A C2A . -MNH CMA C3A HMA1 . -MNH HMA3 CMA . . -MNH HMA2 CMA . . -MNH HMA1 CMA . . -MNH C2A C3A CAA . -MNH C1A C2A . . -MNH CAA C2A CBA . -MNH HAA1 CAA . . -MNH HAA2 CAA . . -MNH CBA CAA CGA . -MNH HBA1 CBA . . -MNH HBA2 CBA . . -MNH CGA CBA O2A . -MNH O1A CGA . . -MNH O2A CGA . END -MNH CHA C1A . ADD -MNH CHB C4A . ADD -MNH CHC C4B . ADD -MNH CHD C4C . ADD -MNH NA C1A . ADD -MNH NB C1B . ADD -MNH NC C1C . ADD -MNH ND C1D . ADD +MNH O2D n/a CGD START +MNH CGD O2D CBD . +MNH O1D CGD . . +MNH CBD CGD CAD . +MNH HBD1 CBD . . +MNH HBD2 CBD . . +MNH CAD CBD C3D . +MNH HAD1 CAD . . +MNH HAD2 CAD . . +MNH C3D CAD C4D . +MNH C2D C3D C1D . +MNH CMD C2D HMD1 . +MNH HMD3 CMD . . +MNH HMD2 CMD . . +MNH HMD1 CMD . . +MNH C1D C2D CHD . +MNH CHD C1D HHD . +MNH HHD CHD . . +MNH C4D C3D ND . +MNH CHA C4D HHA . +MNH HHA CHA . . +MNH ND C4D MN . +MNH MN ND NA . +MNH NB MN C4B . +MNH C4B NB C3B . +MNH C3B C4B C2B . +MNH CAB C3B CBB . +MNH HAB CAB . . +MNH CBB CAB HBB1 . +MNH HBB2 CBB . . +MNH HBB1 CBB . . +MNH C2B C3B C1B . +MNH CMB C2B HMB1 . +MNH HMB3 CMB . . +MNH HMB2 CMB . . +MNH HMB1 CMB . . +MNH C1B C2B CHB . +MNH CHB C1B HHB . +MNH HHB CHB . . +MNH NC MN C4C . +MNH C4C NC C3C . +MNH C3C C4C C2C . +MNH CAC C3C CBC . +MNH HAC CAC . . +MNH CBC CAC HBC1 . +MNH HBC2 CBC . . +MNH HBC1 CBC . . +MNH C2C C3C C1C . +MNH CMC C2C HMC1 . +MNH HMC3 CMC . . +MNH HMC2 CMC . . +MNH HMC1 CMC . . +MNH C1C C2C CHC . +MNH CHC C1C HHC . +MNH HHC CHC . . +MNH NA MN C4A . +MNH C4A NA C3A . +MNH C3A C4A C2A . +MNH CMA C3A HMA1 . +MNH HMA3 CMA . . +MNH HMA2 CMA . . +MNH HMA1 CMA . . +MNH C2A C3A CAA . +MNH C1A C2A . . +MNH CAA C2A CBA . +MNH HAA1 CAA . . +MNH HAA2 CAA . . +MNH CBA CAA CGA . +MNH HBA1 CBA . . +MNH HBA2 CBA . . +MNH CGA CBA O2A . +MNH O1A CGA . . +MNH O2A CGA . END +MNH CHA C1A . ADD +MNH CHB C4A . ADD +MNH CHC C4B . ADD +MNH CHD C4C . ADD +MNH NA C1A . ADD +MNH NB C1B . ADD +MNH NC C1C . ADD +MNH ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MNH CHA C(C[5a]C[5a]N[5a])2(H) +MNH CHB C(C[5a]C[5a]N[5a])2(H) +MNH CHC C(C[5a]C[5a]N[5a])2(H) +MNH CHD C(C[5a]C[5a]N[5a])2(H) +MNH NA N[5a](C[5a]C[5a]C)2{2|C<4>} +MNH C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MNH C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +MNH C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +MNH C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MNH CMA C(C[5a]C[5a]2)(H)3 +MNH CAA C(C[5a]C[5a]2)(CCHH)(H)2 +MNH CBA C(CC[5a]HH)(COO)(H)2 +MNH CGA C(CCHH)(O)2 +MNH O1A O(CCO) +MNH O2A O(CCO) +MNH NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +MNH C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +MNH C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +MNH C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +MNH C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MNH CMB C(C[5a]C[5a]2)(H)3 +MNH CAB C(C[5a]C[5a]2)(CHH)(H) +MNH CBB C(CC[5a]H)(H)2 +MNH NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +MNH C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +MNH C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +MNH C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +MNH C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MNH CMC C(C[5a]C[5a]2)(H)3 +MNH CAC C(C[5a]C[5a]2)(CHH)(H) +MNH CBC C(CC[5a]H)(H)2 +MNH ND N[5a](C[5a]C[5a]C)2{2|C<4>} +MNH C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MNH C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +MNH C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +MNH C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MNH CMD C(C[5a]C[5a]2)(H)3 +MNH CAD C(C[5a]C[5a]2)(CCHH)(H)2 +MNH CBD C(CC[5a]HH)(COO)(H)2 +MNH CGD C(CCHH)(O)2 +MNH O1D O(CCO) +MNH O2D O(CCO) +MNH HHA H(CC[5a]2) +MNH HHB H(CC[5a]2) +MNH HHC H(CC[5a]2) +MNH HHD H(CC[5a]2) +MNH HMA1 H(CC[5a]HH) +MNH HMA2 H(CC[5a]HH) +MNH HMA3 H(CC[5a]HH) +MNH HAA1 H(CC[5a]CH) +MNH HAA2 H(CC[5a]CH) +MNH HBA1 H(CCCH) +MNH HBA2 H(CCCH) +MNH HMB1 H(CC[5a]HH) +MNH HMB2 H(CC[5a]HH) +MNH HMB3 H(CC[5a]HH) +MNH HAB H(CC[5a]C) +MNH HBB1 H(CCH) +MNH HBB2 H(CCH) +MNH HMC1 H(CC[5a]HH) +MNH HMC2 H(CC[5a]HH) +MNH HMC3 H(CC[5a]HH) +MNH HAC H(CC[5a]C) +MNH HBC1 H(CCH) +MNH HBC2 H(CCH) +MNH HMD1 H(CC[5a]HH) +MNH HMD2 H(CC[5a]HH) +MNH HMD3 H(CC[5a]HH) +MNH HAD1 H(CC[5a]CH) +MNH HAD2 H(CC[5a]CH) +MNH HBD1 H(CCCH) +MNH HBD2 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MNH NA MN single 2.060 0.020 2.060 0.020 -MNH NB MN single 2.050 0.020 2.050 0.020 -MNH NC MN single 2.060 0.020 2.060 0.020 -MNH MN ND single 2.060 0.020 2.060 0.020 -MNH CHA C1A double 1.483 0.020 1.483 0.020 -MNH CHA C4D single 1.483 0.020 1.483 0.020 -MNH HHA CHA single 1.082 0.013 0.975 0.010 -MNH CHB C4A double 1.483 0.020 1.483 0.020 -MNH CHB C1B single 1.483 0.020 1.483 0.020 -MNH HHB CHB single 1.082 0.013 0.975 0.010 -MNH CHC C4B double 1.483 0.020 1.483 0.020 -MNH CHC C1C single 1.483 0.020 1.483 0.020 -MNH HHC CHC single 1.082 0.013 0.975 0.010 -MNH CHD C4C single 1.483 0.020 1.483 0.020 -MNH CHD C1D double 1.483 0.020 1.483 0.020 -MNH HHD CHD single 1.082 0.013 0.975 0.010 -MNH NA C1A single 1.455 0.020 1.455 0.020 -MNH C4A NA single 1.455 0.020 1.455 0.020 -MNH C1A C2A single 1.490 0.020 1.490 0.020 -MNH C2A C3A double 1.490 0.020 1.490 0.020 -MNH CAA C2A single 1.510 0.020 1.510 0.020 -MNH C3A C4A single 1.490 0.020 1.490 0.020 -MNH CMA C3A single 1.506 0.020 1.506 0.020 -MNH HMA1 CMA single 1.089 0.010 0.989 0.005 -MNH HMA2 CMA single 1.089 0.010 0.989 0.005 -MNH HMA3 CMA single 1.089 0.010 0.989 0.005 -MNH CBA CAA single 1.524 0.020 1.524 0.020 -MNH HAA1 CAA single 1.089 0.010 0.989 0.005 -MNH HAA2 CAA single 1.089 0.010 0.989 0.005 -MNH CGA CBA single 1.510 0.020 1.510 0.020 -MNH HBA1 CBA single 1.089 0.010 0.989 0.005 -MNH HBA2 CBA single 1.089 0.010 0.989 0.005 -MNH O1A CGA deloc 1.250 0.020 1.250 0.020 -MNH O2A CGA deloc 1.250 0.020 1.250 0.020 -MNH NB C1B double 1.337 0.020 1.337 0.020 -MNH C4B NB single 1.337 0.020 1.337 0.020 -MNH C1B C2B single 1.490 0.020 1.490 0.020 -MNH C2B C3B double 1.490 0.020 1.490 0.020 -MNH CMB C2B single 1.506 0.020 1.506 0.020 -MNH C3B C4B single 1.490 0.020 1.490 0.020 -MNH CAB C3B single 1.483 0.020 1.483 0.020 -MNH HMB1 CMB single 1.089 0.010 0.989 0.005 -MNH HMB2 CMB single 1.089 0.010 0.989 0.005 -MNH HMB3 CMB single 1.089 0.010 0.989 0.005 -MNH CBB CAB double 1.320 0.020 1.320 0.020 -MNH HAB CAB single 1.082 0.013 0.975 0.010 -MNH HBB1 CBB single 1.082 0.013 0.975 0.010 -MNH HBB2 CBB single 1.082 0.013 0.975 0.010 -MNH NC C1C single 1.455 0.020 1.455 0.020 -MNH C4C NC single 1.455 0.020 1.455 0.020 -MNH C1C C2C double 1.490 0.020 1.490 0.020 -MNH C2C C3C single 1.490 0.020 1.490 0.020 -MNH CMC C2C single 1.506 0.020 1.506 0.020 -MNH C3C C4C double 1.490 0.020 1.490 0.020 -MNH CAC C3C single 1.483 0.020 1.483 0.020 -MNH HMC1 CMC single 1.089 0.010 0.989 0.005 -MNH HMC2 CMC single 1.089 0.010 0.989 0.005 -MNH HMC3 CMC single 1.089 0.010 0.989 0.005 -MNH CBC CAC double 1.320 0.020 1.320 0.020 -MNH HAC CAC single 1.082 0.013 0.975 0.010 -MNH HBC1 CBC single 1.082 0.013 0.975 0.010 -MNH HBC2 CBC single 1.082 0.013 0.975 0.010 -MNH ND C1D single 1.455 0.020 1.455 0.020 -MNH ND C4D double 1.455 0.020 1.455 0.020 -MNH C1D C2D single 1.490 0.020 1.490 0.020 -MNH C2D C3D double 1.490 0.020 1.490 0.020 -MNH CMD C2D single 1.506 0.020 1.506 0.020 -MNH C4D C3D single 1.490 0.020 1.490 0.020 -MNH C3D CAD single 1.510 0.020 1.510 0.020 -MNH HMD1 CMD single 1.089 0.010 0.989 0.005 -MNH HMD2 CMD single 1.089 0.010 0.989 0.005 -MNH HMD3 CMD single 1.089 0.010 0.989 0.005 -MNH CAD CBD single 1.524 0.020 1.524 0.020 -MNH HAD1 CAD single 1.089 0.010 0.989 0.005 -MNH HAD2 CAD single 1.089 0.010 0.989 0.005 -MNH CBD CGD single 1.510 0.020 1.510 0.020 -MNH HBD1 CBD single 1.089 0.010 0.989 0.005 -MNH HBD2 CBD single 1.089 0.010 0.989 0.005 -MNH O1D CGD deloc 1.250 0.020 1.250 0.020 -MNH CGD O2D deloc 1.250 0.020 1.250 0.020 +MNH MN NA SINGLE n 1.98 0.1 1.98 0.1 +MNH MN NB SINGLE n 1.98 0.1 1.98 0.1 +MNH MN NC SINGLE n 1.98 0.1 1.98 0.1 +MNH MN ND SINGLE n 1.98 0.1 1.98 0.1 +MNH CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +MNH CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +MNH CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +MNH CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 +MNH CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +MNH CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +MNH CHD C4C SINGLE n 1.407 0.0200 1.407 0.0200 +MNH CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +MNH NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +MNH NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +MNH C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +MNH C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +MNH C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +MNH C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +MNH C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +MNH CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +MNH CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +MNH CGA O1A SINGLE n 1.249 0.0161 1.249 0.0161 +MNH CGA O2A DOUBLE n 1.249 0.0161 1.249 0.0161 +MNH NB C1B DOUBLE y 1.350 0.0200 1.350 0.0200 +MNH NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +MNH C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +MNH C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 +MNH C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +MNH C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +MNH C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +MNH CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +MNH NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +MNH NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +MNH C1C C2C DOUBLE y 1.379 0.0175 1.379 0.0175 +MNH C2C C3C SINGLE y 1.401 0.0200 1.401 0.0200 +MNH C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +MNH C3C C4C DOUBLE y 1.388 0.0111 1.388 0.0111 +MNH C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +MNH CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +MNH ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +MNH ND C4D DOUBLE y 1.350 0.0200 1.350 0.0200 +MNH C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +MNH C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +MNH C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +MNH C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +MNH C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +MNH CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +MNH CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +MNH CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +MNH CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +MNH CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +MNH CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +MNH CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +MNH CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +MNH CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +MNH CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +MNH CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +MNH CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +MNH CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +MNH CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +MNH CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +MNH CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +MNH CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +MNH CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +MNH CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +MNH CBB HBB1 SINGLE n 1.085 0.0150 0.943 0.0100 +MNH CBB HBB2 SINGLE n 1.085 0.0150 0.943 0.0100 +MNH CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +MNH CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +MNH CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +MNH CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +MNH CBC HBC1 SINGLE n 1.085 0.0150 0.943 0.0100 +MNH CBC HBC2 SINGLE n 1.085 0.0150 0.943 0.0100 +MNH CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +MNH CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +MNH CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +MNH CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +MNH CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +MNH CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +MNH CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -278,150 +357,150 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MNH O2D CGD O1D 123.000 3.000 -MNH O2D CGD CBD 118.500 3.000 -MNH O1D CGD CBD 118.500 3.000 -MNH CGD CBD HBD1 109.470 3.000 -MNH CGD CBD HBD2 109.470 3.000 -MNH CGD CBD CAD 109.470 3.000 -MNH HBD1 CBD HBD2 107.900 3.000 -MNH HBD1 CBD CAD 109.470 3.000 -MNH HBD2 CBD CAD 109.470 3.000 -MNH CBD CAD HAD1 109.470 3.000 -MNH CBD CAD HAD2 109.470 3.000 -MNH CBD CAD C3D 109.470 3.000 -MNH HAD1 CAD HAD2 107.900 3.000 -MNH HAD1 CAD C3D 109.470 3.000 -MNH HAD2 CAD C3D 109.470 3.000 -MNH CAD C3D C2D 126.000 3.000 -MNH CAD C3D C4D 126.000 3.000 -MNH C2D C3D C4D 108.000 3.000 -MNH C3D C2D CMD 126.000 3.000 -MNH C3D C2D C1D 108.000 3.000 -MNH CMD C2D C1D 126.000 3.000 -MNH C2D CMD HMD3 109.470 3.000 -MNH C2D CMD HMD2 109.470 3.000 -MNH C2D CMD HMD1 109.470 3.000 -MNH HMD3 CMD HMD2 109.470 3.000 -MNH HMD3 CMD HMD1 109.470 3.000 -MNH HMD2 CMD HMD1 109.470 3.000 -MNH C2D C1D CHD 117.000 3.000 -MNH C2D C1D ND 108.000 3.000 -MNH CHD C1D ND 108.000 3.000 -MNH C1D CHD HHD 120.000 3.000 -MNH C1D CHD C4C 120.000 3.000 -MNH HHD CHD C4C 120.000 3.000 -MNH C3D C4D CHA 117.000 3.000 -MNH C3D C4D ND 108.000 3.000 -MNH CHA C4D ND 108.000 3.000 -MNH C4D CHA HHA 120.000 3.000 -MNH C4D CHA C1A 120.000 3.000 -MNH HHA CHA C1A 120.000 3.000 -MNH C4D ND MN 109.500 3.000 -MNH C4D ND C1D 109.500 3.000 -MNH MN ND C1D 109.500 3.000 -MNH ND MN NB 90.000 3.000 -MNH ND MN NC 90.000 3.000 -MNH ND MN NA 90.000 3.000 -MNH NB MN NC 90.000 3.000 -MNH NB MN NA 90.000 3.000 -MNH NC MN NA 90.000 3.000 -MNH MN NB C4B 108.000 3.000 -MNH MN NB C1B 108.000 3.000 -MNH C4B NB C1B 108.000 3.000 -MNH NB C4B C3B 108.000 3.000 -MNH NB C4B CHC 108.000 3.000 -MNH C3B C4B CHC 117.000 3.000 -MNH C4B C3B CAB 117.000 3.000 -MNH C4B C3B C2B 108.000 3.000 -MNH CAB C3B C2B 117.000 3.000 -MNH C3B CAB HAB 120.000 3.000 -MNH C3B CAB CBB 120.000 3.000 -MNH HAB CAB CBB 120.000 3.000 -MNH CAB CBB HBB2 120.000 3.000 -MNH CAB CBB HBB1 120.000 3.000 -MNH HBB2 CBB HBB1 120.000 3.000 -MNH C3B C2B CMB 126.000 3.000 -MNH C3B C2B C1B 108.000 3.000 -MNH CMB C2B C1B 126.000 3.000 -MNH C2B CMB HMB3 109.470 3.000 -MNH C2B CMB HMB2 109.470 3.000 -MNH C2B CMB HMB1 109.470 3.000 -MNH HMB3 CMB HMB2 109.470 3.000 -MNH HMB3 CMB HMB1 109.470 3.000 -MNH HMB2 CMB HMB1 109.470 3.000 -MNH C2B C1B CHB 117.000 3.000 -MNH C2B C1B NB 108.000 3.000 -MNH CHB C1B NB 108.000 3.000 -MNH C1B CHB HHB 120.000 3.000 -MNH C1B CHB C4A 120.000 3.000 -MNH HHB CHB C4A 120.000 3.000 -MNH MN NC C4C 109.500 3.000 -MNH MN NC C1C 109.500 3.000 -MNH C4C NC C1C 109.500 3.000 -MNH NC C4C C3C 108.000 3.000 -MNH NC C4C CHD 108.000 3.000 -MNH C3C C4C CHD 117.000 3.000 -MNH C4C C3C CAC 117.000 3.000 -MNH C4C C3C C2C 108.000 3.000 -MNH CAC C3C C2C 117.000 3.000 -MNH C3C CAC HAC 120.000 3.000 -MNH C3C CAC CBC 120.000 3.000 -MNH HAC CAC CBC 120.000 3.000 -MNH CAC CBC HBC2 120.000 3.000 -MNH CAC CBC HBC1 120.000 3.000 -MNH HBC2 CBC HBC1 120.000 3.000 -MNH C3C C2C CMC 126.000 3.000 -MNH C3C C2C C1C 108.000 3.000 -MNH CMC C2C C1C 126.000 3.000 -MNH C2C CMC HMC3 109.470 3.000 -MNH C2C CMC HMC2 109.470 3.000 -MNH C2C CMC HMC1 109.470 3.000 -MNH HMC3 CMC HMC2 109.470 3.000 -MNH HMC3 CMC HMC1 109.470 3.000 -MNH HMC2 CMC HMC1 109.470 3.000 -MNH C2C C1C CHC 117.000 3.000 -MNH C2C C1C NC 108.000 3.000 -MNH CHC C1C NC 108.000 3.000 -MNH C1C CHC HHC 120.000 3.000 -MNH C1C CHC C4B 120.000 3.000 -MNH HHC CHC C4B 120.000 3.000 -MNH MN NA C4A 109.500 3.000 -MNH MN NA C1A 109.500 3.000 -MNH C4A NA C1A 109.500 3.000 -MNH NA C4A C3A 108.000 3.000 -MNH NA C4A CHB 108.000 3.000 -MNH C3A C4A CHB 117.000 3.000 -MNH C4A C3A CMA 126.000 3.000 -MNH C4A C3A C2A 108.000 3.000 -MNH CMA C3A C2A 126.000 3.000 -MNH C3A CMA HMA3 109.470 3.000 -MNH C3A CMA HMA2 109.470 3.000 -MNH C3A CMA HMA1 109.470 3.000 -MNH HMA3 CMA HMA2 109.470 3.000 -MNH HMA3 CMA HMA1 109.470 3.000 -MNH HMA2 CMA HMA1 109.470 3.000 -MNH C3A C2A C1A 108.000 3.000 -MNH C3A C2A CAA 126.000 3.000 -MNH C1A C2A CAA 126.000 3.000 -MNH C2A C1A CHA 117.000 3.000 -MNH C2A C1A NA 108.000 3.000 -MNH CHA C1A NA 108.000 3.000 -MNH C2A CAA HAA1 109.470 3.000 -MNH C2A CAA HAA2 109.470 3.000 -MNH C2A CAA CBA 109.470 3.000 -MNH HAA1 CAA HAA2 107.900 3.000 -MNH HAA1 CAA CBA 109.470 3.000 -MNH HAA2 CAA CBA 109.470 3.000 -MNH CAA CBA HBA1 109.470 3.000 -MNH CAA CBA HBA2 109.470 3.000 -MNH CAA CBA CGA 109.470 3.000 -MNH HBA1 CBA HBA2 107.900 3.000 -MNH HBA1 CBA CGA 109.470 3.000 -MNH HBA2 CBA CGA 109.470 3.000 -MNH CBA CGA O1A 118.500 3.000 -MNH CBA CGA O2A 118.500 3.000 -MNH O1A CGA O2A 123.000 3.000 +MNH MN NA C1A 127.3755 5.0 +MNH MN NA C4A 127.3755 5.0 +MNH MN NB C1B 127.1020 5.0 +MNH MN NB C4B 127.1020 5.0 +MNH MN NC C1C 127.1020 5.0 +MNH MN NC C4C 127.1020 5.0 +MNH MN ND C1D 127.3755 5.0 +MNH MN ND C4D 127.3755 5.0 +MNH C1A CHA C4D 124.237 3.00 +MNH C1A CHA HHA 117.882 3.00 +MNH C4D CHA HHA 117.882 3.00 +MNH C4A CHB C1B 124.237 3.00 +MNH C4A CHB HHB 117.882 3.00 +MNH C1B CHB HHB 117.882 3.00 +MNH C4B CHC C1C 124.237 3.00 +MNH C4B CHC HHC 117.882 3.00 +MNH C1C CHC HHC 117.882 3.00 +MNH C4C CHD C1D 124.237 3.00 +MNH C4C CHD HHD 117.882 3.00 +MNH C1D CHD HHD 117.882 3.00 +MNH C1A NA C4A 105.249 3.00 +MNH CHA C1A NA 122.751 3.00 +MNH CHA C1A C2A 128.506 3.00 +MNH NA C1A C2A 108.743 1.50 +MNH C1A C2A C3A 108.632 3.00 +MNH C1A C2A CAA 125.377 3.00 +MNH C3A C2A CAA 125.990 1.50 +MNH C2A C3A C4A 108.632 3.00 +MNH C2A C3A CMA 124.744 3.00 +MNH C4A C3A CMA 126.624 1.50 +MNH CHB C4A NA 122.751 3.00 +MNH CHB C4A C3A 128.506 3.00 +MNH NA C4A C3A 108.743 1.50 +MNH C3A CMA HMA1 109.572 1.50 +MNH C3A CMA HMA2 109.572 1.50 +MNH C3A CMA HMA3 109.572 1.50 +MNH HMA1 CMA HMA2 109.322 1.87 +MNH HMA1 CMA HMA3 109.322 1.87 +MNH HMA2 CMA HMA3 109.322 1.87 +MNH C2A CAA CBA 113.932 3.00 +MNH C2A CAA HAA1 109.001 1.50 +MNH C2A CAA HAA2 109.001 1.50 +MNH CBA CAA HAA1 108.631 1.50 +MNH CBA CAA HAA2 108.631 1.50 +MNH HAA1 CAA HAA2 107.419 2.31 +MNH CAA CBA CGA 114.716 3.00 +MNH CAA CBA HBA1 108.790 1.50 +MNH CAA CBA HBA2 108.790 1.50 +MNH CGA CBA HBA1 108.586 1.50 +MNH CGA CBA HBA2 108.586 1.50 +MNH HBA1 CBA HBA2 107.505 1.50 +MNH CBA CGA O1A 117.968 3.00 +MNH CBA CGA O2A 117.968 3.00 +MNH O1A CGA O2A 124.063 1.82 +MNH C1B NB C4B 105.796 3.00 +MNH CHB C1B NB 122.477 3.00 +MNH CHB C1B C2B 128.232 3.00 +MNH NB C1B C2B 109.291 1.50 +MNH C1B C2B C3B 108.186 3.00 +MNH C1B C2B CMB 126.778 1.50 +MNH C3B C2B CMB 125.036 3.00 +MNH C2B C3B C4B 107.432 3.00 +MNH C2B C3B CAB 125.770 3.00 +MNH C4B C3B CAB 126.798 3.00 +MNH CHC C4B NB 121.757 3.00 +MNH CHC C4B C3B 128.949 3.00 +MNH NB C4B C3B 109.294 2.29 +MNH C2B CMB HMB1 109.572 1.50 +MNH C2B CMB HMB2 109.572 1.50 +MNH C2B CMB HMB3 109.572 1.50 +MNH HMB1 CMB HMB2 109.322 1.87 +MNH HMB1 CMB HMB3 109.322 1.87 +MNH HMB2 CMB HMB3 109.322 1.87 +MNH C3B CAB CBB 127.109 3.00 +MNH C3B CAB HAB 116.019 1.61 +MNH CBB CAB HAB 116.872 2.59 +MNH CAB CBB HBB1 119.970 1.50 +MNH CAB CBB HBB2 119.970 1.50 +MNH HBB1 CBB HBB2 120.061 1.50 +MNH C1C NC C4C 105.796 3.00 +MNH CHC C1C NC 122.477 3.00 +MNH CHC C1C C2C 128.232 3.00 +MNH NC C1C C2C 109.291 1.50 +MNH C1C C2C C3C 108.186 3.00 +MNH C1C C2C CMC 126.778 1.50 +MNH C3C C2C CMC 125.036 3.00 +MNH C2C C3C C4C 107.432 3.00 +MNH C2C C3C CAC 125.770 3.00 +MNH C4C C3C CAC 126.798 3.00 +MNH CHD C4C NC 121.757 3.00 +MNH CHD C4C C3C 128.949 3.00 +MNH NC C4C C3C 109.294 2.29 +MNH C2C CMC HMC1 109.572 1.50 +MNH C2C CMC HMC2 109.572 1.50 +MNH C2C CMC HMC3 109.572 1.50 +MNH HMC1 CMC HMC2 109.322 1.87 +MNH HMC1 CMC HMC3 109.322 1.87 +MNH HMC2 CMC HMC3 109.322 1.87 +MNH C3C CAC CBC 127.109 3.00 +MNH C3C CAC HAC 116.019 1.61 +MNH CBC CAC HAC 116.872 2.59 +MNH CAC CBC HBC1 119.970 1.50 +MNH CAC CBC HBC2 119.970 1.50 +MNH HBC1 CBC HBC2 120.061 1.50 +MNH C1D ND C4D 105.249 3.00 +MNH CHD C1D ND 122.751 3.00 +MNH CHD C1D C2D 128.506 3.00 +MNH ND C1D C2D 108.743 1.50 +MNH C1D C2D C3D 108.632 3.00 +MNH C1D C2D CMD 126.624 1.50 +MNH C3D C2D CMD 124.744 3.00 +MNH C2D C3D C4D 108.632 3.00 +MNH C2D C3D CAD 125.990 1.50 +MNH C4D C3D CAD 125.377 3.00 +MNH CHA C4D ND 122.751 3.00 +MNH CHA C4D C3D 128.506 3.00 +MNH ND C4D C3D 108.743 1.50 +MNH C2D CMD HMD1 109.572 1.50 +MNH C2D CMD HMD2 109.572 1.50 +MNH C2D CMD HMD3 109.572 1.50 +MNH HMD1 CMD HMD2 109.322 1.87 +MNH HMD1 CMD HMD3 109.322 1.87 +MNH HMD2 CMD HMD3 109.322 1.87 +MNH C3D CAD CBD 113.932 3.00 +MNH C3D CAD HAD1 109.001 1.50 +MNH C3D CAD HAD2 109.001 1.50 +MNH CBD CAD HAD1 108.631 1.50 +MNH CBD CAD HAD2 108.631 1.50 +MNH HAD1 CAD HAD2 107.419 2.31 +MNH CAD CBD CGD 114.716 3.00 +MNH CAD CBD HBD1 108.790 1.50 +MNH CAD CBD HBD2 108.790 1.50 +MNH CGD CBD HBD1 108.586 1.50 +MNH CGD CBD HBD2 108.586 1.50 +MNH HBD1 CBD HBD2 107.505 1.50 +MNH CBD CGD O1D 117.968 3.00 +MNH CBD CGD O2D 117.968 3.00 +MNH O1D CGD O2D 124.063 1.82 +MNH NB MN NA 90.0 5.0 +MNH NB MN ND 180.0 5.0 +MNH NB MN NC 90.0 5.0 +MNH NA MN ND 90.0 5.0 +MNH NA MN NC 180.0 5.0 +MNH ND MN NC 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -433,138 +512,180 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MNH var_1 O2D CGD CBD CAD 139.221 20.000 3 -MNH var_2 CGD CBD CAD C3D -167.884 20.000 3 -MNH var_3 CBD CAD C3D C4D 93.036 20.000 2 -MNH CONST_1 CAD C3D C2D C1D 180.000 0.000 0 -MNH var_4 C3D C2D CMD HMD1 -153.366 20.000 1 -MNH CONST_2 C3D C2D C1D CHD 180.000 0.000 0 -MNH var_5 C2D C1D CHD C4C 163.631 20.000 1 -MNH var_6 C1D CHD C4C NC 12.266 20.000 1 -MNH CONST_3 CAD C3D C4D ND 180.000 0.000 0 -MNH var_7 C3D C4D CHA C1A -174.267 20.000 1 -MNH var_8 C4D CHA C1A C2A 179.969 20.000 1 -MNH CONST_4 C3D C4D ND MN 0.000 0.000 0 -MNH CONST_5 C4D ND C1D C2D 3.239 0.000 0 -MNH var_9 C4D ND MN NA -18.009 20.000 1 -MNH var_10 ND MN NB C4B -94.334 20.000 1 -MNH CONST_6 MN NB C1B C2B 167.460 0.000 0 -MNH CONST_7 MN NB C4B C3B -169.199 0.000 0 -MNH CONST_8 NB C4B C3B C2B 0.000 0.000 0 -MNH var_11 C4B C3B CAB CBB 137.272 20.000 1 -MNH CONST_9 C3B CAB CBB HBB1 -0.016 0.000 0 -MNH CONST_10 C4B C3B C2B C1B 0.000 0.000 0 -MNH var_12 C3B C2B CMB HMB1 -89.247 20.000 1 -MNH CONST_11 C3B C2B C1B CHB 180.000 0.000 0 -MNH var_13 C2B C1B CHB C4A 177.726 20.000 1 -MNH var_14 C1B CHB C4A NA 5.864 20.000 1 -MNH var_15 ND MN NC C4C -19.721 20.000 1 -MNH CONST_12 MN NC C1C C2C 0.000 0.000 0 -MNH CONST_13 MN NC C4C C3C 0.000 0.000 0 -MNH CONST_14 NC C4C C3C C2C 0.000 0.000 0 -MNH var_16 C4C C3C CAC CBC 64.176 20.000 1 -MNH CONST_15 C3C CAC CBC HBC1 -0.008 0.000 0 -MNH CONST_16 C4C C3C C2C C1C 0.000 0.000 0 -MNH var_17 C3C C2C CMC HMC1 -70.276 20.000 1 -MNH CONST_17 C3C C2C C1C CHC 180.000 0.000 0 -MNH var_18 C2C C1C CHC C4B 178.047 20.000 1 -MNH var_19 C1C CHC C4B NB 4.136 20.000 1 -MNH var_20 ND MN NA C4A -175.829 20.000 1 -MNH CONST_18 MN NA C1A C2A 0.000 0.000 0 -MNH CONST_19 MN NA C4A C3A 0.000 0.000 0 -MNH CONST_20 NA C4A C3A C2A 0.000 0.000 0 -MNH var_21 C4A C3A CMA HMA1 -88.206 20.000 1 -MNH CONST_21 C4A C3A C2A CAA 180.000 0.000 0 -MNH CONST_22 C3A C2A C1A CHA 180.000 0.000 0 -MNH var_22 C3A C2A CAA CBA -83.023 20.000 2 -MNH var_23 C2A CAA CBA CGA 166.161 20.000 3 -MNH var_24 CAA CBA CGA O2A -170.192 20.000 3 +MNH sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +MNH sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +MNH sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +MNH sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +MNH const_0 CHB C1B NB C4B 180.000 0.0 1 +MNH const_1 CHC C4B NB C1B 180.000 0.0 1 +MNH const_2 CHB C1B C2B CMB 0.000 0.0 1 +MNH const_3 CMB C2B C3B CAB 0.000 0.0 1 +MNH sp2_sp3_2 C1B C2B CMB HMB1 150.000 20.0 6 +MNH const_4 CAB C3B C4B CHC 0.000 0.0 1 +MNH sp2_sp2_3 C2B C3B CAB CBB 180.000 5.0 2 +MNH sp2_sp2_4 NB C1B CHB C4A 0.000 5.0 2 +MNH sp2_sp2_5 NA C4A CHB C1B 0.000 5.0 2 +MNH sp2_sp2_6 C3B CAB CBB HBB1 180.000 5.0 2 +MNH const_5 CHC C1C NC C4C 180.000 0.0 1 +MNH const_6 CHD C4C NC C1C 180.000 0.0 1 +MNH const_7 CHC C1C C2C CMC 0.000 0.0 1 +MNH const_8 CMC C2C C3C CAC 0.000 0.0 1 +MNH sp2_sp3_3 C1C C2C CMC HMC1 150.000 20.0 6 +MNH const_9 CAC C3C C4C CHD 0.000 0.0 1 +MNH sp2_sp2_7 C2C C3C CAC CBC 180.000 5.0 2 +MNH sp2_sp2_8 C3C CAC CBC HBC1 180.000 5.0 2 +MNH sp2_sp2_9 NB C4B CHC C1C 0.000 5.0 2 +MNH sp2_sp2_10 NC C1C CHC C4B 0.000 5.0 2 +MNH const_10 CHD C1D ND C4D 180.000 0.0 1 +MNH const_11 CHA C4D ND C1D 180.000 0.0 1 +MNH const_12 CHD C1D C2D CMD 0.000 0.0 1 +MNH const_13 CMD C2D C3D CAD 0.000 0.0 1 +MNH sp2_sp3_4 C1D C2D CMD HMD1 150.000 20.0 6 +MNH const_14 CAD C3D C4D CHA 0.000 0.0 1 +MNH sp2_sp3_5 C2D C3D CAD CBD -90.000 20.0 6 +MNH sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +MNH sp2_sp3_6 O1D CGD CBD CAD 120.000 20.0 6 +MNH sp2_sp2_11 NC C4C CHD C1D 0.000 5.0 2 +MNH sp2_sp2_12 ND C1D CHD C4C 0.000 5.0 2 +MNH const_15 CHA C1A NA C4A 180.000 0.0 1 +MNH const_16 CHB C4A NA C1A 180.000 0.0 1 +MNH const_17 CHA C1A C2A CAA 0.000 0.0 1 +MNH sp2_sp3_7 C1A C2A CAA CBA -90.000 20.0 6 +MNH const_18 CAA C2A C3A CMA 0.000 0.0 1 +MNH const_19 CMA C3A C4A CHB 0.000 0.0 1 +MNH sp2_sp3_8 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -MNH plan-1 CHA 0.020 -MNH plan-1 C1A 0.020 -MNH plan-1 C4D 0.020 -MNH plan-1 HHA 0.020 -MNH plan-2 CHB 0.020 -MNH plan-2 C4A 0.020 -MNH plan-2 C1B 0.020 -MNH plan-2 HHB 0.020 -MNH plan-3 CHC 0.020 -MNH plan-3 C4B 0.020 -MNH plan-3 C1C 0.020 -MNH plan-3 HHC 0.020 -MNH plan-4 CHD 0.020 -MNH plan-4 C4C 0.020 -MNH plan-4 C1D 0.020 -MNH plan-4 HHD 0.020 -MNH plan-5 C1A 0.020 -MNH plan-5 CHA 0.020 -MNH plan-5 NA 0.020 -MNH plan-5 C2A 0.020 -MNH plan-5 C3A 0.020 -MNH plan-5 C4A 0.020 -MNH plan-5 CAA 0.020 -MNH plan-5 CMA 0.020 -MNH plan-5 CHB 0.020 -MNH plan-5 HHA 0.020 -MNH plan-5 HHB 0.020 -MNH plan-6 CGA 0.020 -MNH plan-6 CBA 0.020 -MNH plan-6 O1A 0.020 -MNH plan-6 O2A 0.020 -MNH plan-7 NB 0.020 -MNH plan-7 MN 0.020 -MNH plan-7 C1B 0.020 -MNH plan-7 C4B 0.020 -MNH plan-7 C2B 0.020 -MNH plan-7 C3B 0.020 -MNH plan-7 CHB 0.020 -MNH plan-7 CMB 0.020 -MNH plan-7 CAB 0.020 -MNH plan-7 CHC 0.020 -MNH plan-7 HHB 0.020 -MNH plan-7 HAB 0.020 -MNH plan-7 HHC 0.020 -MNH plan-8 CAB 0.020 -MNH plan-8 C3B 0.020 -MNH plan-8 CBB 0.020 -MNH plan-8 HAB 0.020 -MNH plan-8 HBB1 0.020 -MNH plan-8 HBB2 0.020 -MNH plan-9 C1C 0.020 -MNH plan-9 CHC 0.020 -MNH plan-9 NC 0.020 -MNH plan-9 C2C 0.020 -MNH plan-9 C3C 0.020 -MNH plan-9 C4C 0.020 -MNH plan-9 CMC 0.020 -MNH plan-9 CAC 0.020 -MNH plan-9 CHD 0.020 -MNH plan-9 HHC 0.020 -MNH plan-9 HAC 0.020 -MNH plan-9 HHD 0.020 -MNH plan-10 CAC 0.020 -MNH plan-10 C3C 0.020 -MNH plan-10 CBC 0.020 -MNH plan-10 HAC 0.020 -MNH plan-10 HBC1 0.020 -MNH plan-10 HBC2 0.020 -MNH plan-11 C1D 0.020 -MNH plan-11 CHD 0.020 -MNH plan-11 ND 0.020 -MNH plan-11 C2D 0.020 -MNH plan-11 C3D 0.020 -MNH plan-11 C4D 0.020 -MNH plan-11 CMD 0.020 -MNH plan-11 CAD 0.020 -MNH plan-11 CHA 0.020 -MNH plan-11 HHD 0.020 -MNH plan-11 HHA 0.020 -MNH plan-12 CGD 0.020 -MNH plan-12 CBD 0.020 -MNH plan-12 O1D 0.020 -MNH plan-12 O2D 0.020 +MNH plan-15 MN 0.060 +MNH plan-15 NA 0.060 +MNH plan-15 C1A 0.060 +MNH plan-15 C4A 0.060 +MNH plan-16 MN 0.060 +MNH plan-16 NB 0.060 +MNH plan-16 C1B 0.060 +MNH plan-16 C4B 0.060 +MNH plan-17 MN 0.060 +MNH plan-17 NC 0.060 +MNH plan-17 C1C 0.060 +MNH plan-17 C4C 0.060 +MNH plan-18 MN 0.060 +MNH plan-18 ND 0.060 +MNH plan-18 C1D 0.060 +MNH plan-18 C4D 0.060 +MNH plan-1 C1B 0.020 +MNH plan-1 C2B 0.020 +MNH plan-1 C3B 0.020 +MNH plan-1 C4B 0.020 +MNH plan-1 CAB 0.020 +MNH plan-1 CHB 0.020 +MNH plan-1 CHC 0.020 +MNH plan-1 CMB 0.020 +MNH plan-1 NB 0.020 +MNH plan-2 C1C 0.020 +MNH plan-2 C2C 0.020 +MNH plan-2 C3C 0.020 +MNH plan-2 C4C 0.020 +MNH plan-2 CAC 0.020 +MNH plan-2 CHC 0.020 +MNH plan-2 CHD 0.020 +MNH plan-2 CMC 0.020 +MNH plan-2 NC 0.020 +MNH plan-3 C1D 0.020 +MNH plan-3 C2D 0.020 +MNH plan-3 C3D 0.020 +MNH plan-3 C4D 0.020 +MNH plan-3 CAD 0.020 +MNH plan-3 CHA 0.020 +MNH plan-3 CHD 0.020 +MNH plan-3 CMD 0.020 +MNH plan-3 ND 0.020 +MNH plan-4 C1A 0.020 +MNH plan-4 C2A 0.020 +MNH plan-4 C3A 0.020 +MNH plan-4 C4A 0.020 +MNH plan-4 CAA 0.020 +MNH plan-4 CHA 0.020 +MNH plan-4 CHB 0.020 +MNH plan-4 CMA 0.020 +MNH plan-4 NA 0.020 +MNH plan-5 C1A 0.020 +MNH plan-5 C4D 0.020 +MNH plan-5 CHA 0.020 +MNH plan-5 HHA 0.020 +MNH plan-6 C1B 0.020 +MNH plan-6 C4A 0.020 +MNH plan-6 CHB 0.020 +MNH plan-6 HHB 0.020 +MNH plan-7 C1C 0.020 +MNH plan-7 C4B 0.020 +MNH plan-7 CHC 0.020 +MNH plan-7 HHC 0.020 +MNH plan-8 C1D 0.020 +MNH plan-8 C4C 0.020 +MNH plan-8 CHD 0.020 +MNH plan-8 HHD 0.020 +MNH plan-9 CBA 0.020 +MNH plan-9 CGA 0.020 +MNH plan-9 O1A 0.020 +MNH plan-9 O2A 0.020 +MNH plan-10 C3B 0.020 +MNH plan-10 CAB 0.020 +MNH plan-10 CBB 0.020 +MNH plan-10 HAB 0.020 +MNH plan-11 CAB 0.020 +MNH plan-11 CBB 0.020 +MNH plan-11 HBB1 0.020 +MNH plan-11 HBB2 0.020 +MNH plan-12 C3C 0.020 +MNH plan-12 CAC 0.020 +MNH plan-12 CBC 0.020 +MNH plan-12 HAC 0.020 +MNH plan-13 CAC 0.020 +MNH plan-13 CBC 0.020 +MNH plan-13 HBC1 0.020 +MNH plan-13 HBC2 0.020 +MNH plan-14 CBD 0.020 +MNH plan-14 CGD 0.020 +MNH plan-14 O1D 0.020 +MNH plan-14 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MNH ring-1 NB YES +MNH ring-1 C1B YES +MNH ring-1 C2B YES +MNH ring-1 C3B YES +MNH ring-1 C4B YES +MNH ring-2 NC YES +MNH ring-2 C1C YES +MNH ring-2 C2C YES +MNH ring-2 C3C YES +MNH ring-2 C4C YES +MNH ring-3 ND YES +MNH ring-3 C1D YES +MNH ring-3 C2D YES +MNH ring-3 C3D YES +MNH ring-3 C4D YES +MNH ring-4 NA YES +MNH ring-4 C1A YES +MNH ring-4 C2A YES +MNH ring-4 C3A YES +MNH ring-4 C4A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MNH acedrg 311 'dictionary generator' +MNH 'acedrg_database' 12 'data source' +MNH rdkit 2019.09.1 'Chemoinformatics tool' +MNH servalcat 0.4.93 'optimization tool' +MNH metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MNQ.cif b/m/MNQ.cif index 82570dd2e..ef0d83c10 100644 --- a/m/MNQ.cif +++ b/m/MNQ.cif @@ -7,52 +7,53 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MNQ MNQ 'M-NITROPHENYL AMINOETHYLDIPHOSPHATE ' NON-POLYMER 34 25 . +MNQ MNQ "M-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORIDE" NON-POLYMER 33 24 . data_comp_MNQ loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MNQ O3B O O 0.000 43.980 53.888 18.053 -MNQ N3 N N 1.000 43.057 54.543 18.751 -MNQ O3A O O -1.000 41.841 54.354 18.477 -MNQ C3 C CR6 0.000 43.414 55.383 19.853 -MNQ C4 C CR16 0.000 44.731 55.770 20.280 -MNQ H4 H H 0.000 45.607 55.455 19.726 -MNQ C5 C CR16 0.000 44.853 56.530 21.379 -MNQ H5 H H 0.000 45.833 56.679 21.816 -MNQ C6 C CR16 0.000 43.684 57.164 22.001 -MNQ H6 H H 0.000 43.788 57.924 22.765 -MNQ C2 C CR16 0.000 42.312 55.909 20.457 -MNQ H2 H H 0.000 41.333 55.671 20.060 -MNQ C1 C CR6 0.000 42.402 56.727 21.547 -MNQ NA3 N NH1 0.000 41.155 57.221 22.001 -MNQ HNA1 H H 0.000 40.985 57.913 22.717 -MNQ CA2 C CH2 0.000 40.138 56.478 21.170 -MNQ HA21 H H 0.000 40.324 55.417 21.348 -MNQ HA22 H H 0.000 40.369 56.717 20.130 -MNQ CA1 C CH2 0.000 38.692 56.790 21.449 -MNQ HA11 H H 0.000 38.593 57.775 21.909 -MNQ HA12 H H 0.000 38.256 56.037 22.109 -MNQ OE2 O O2 0.000 38.014 56.778 20.201 -MNQ PA P P 0.000 36.668 57.540 20.019 -MNQ OA1 O OP -0.500 36.267 57.290 18.613 -MNQ OA2 O OP -0.500 36.711 58.978 20.381 -MNQ OA3 O O2 0.000 35.683 56.785 20.991 -MNQ PB P P 0.000 34.075 56.799 21.034 -MNQ OB1 O OP -0.500 33.561 55.416 20.885 -MNQ OB2 O OP -0.500 33.628 57.774 20.010 -MNQ OB3 O O2 0.000 33.744 57.405 22.488 -MNQ BE BE BE -1.000 32.582 58.344 23.079 -MNQ F1 F F 0.000 31.343 57.502 23.326 -MNQ F2 F F 0.000 32.265 59.375 21.971 -MNQ F3 F F 0.000 33.200 59.052 24.339 +MNQ BE BE BE BE 4.00 32.492 58.203 22.647 +MNQ F1 F1 F F -1 31.358 57.359 22.008 +MNQ F2 F2 F F -1 32.665 59.526 21.858 +MNQ F3 F3 F F -1 32.108 58.536 24.111 +MNQ PB PB P P 0 34.251 56.873 21.255 +MNQ OB1 OB1 O O 0 34.024 55.383 21.091 +MNQ OB2 OB2 O OP -1 33.602 57.687 20.153 +MNQ OB3 OB3 O OP -1 33.895 57.368 22.644 +MNQ OA3 OA3 O O2 0 35.848 57.102 21.099 +MNQ PA PA P P 0 36.763 57.595 19.881 +MNQ OA1 OA1 O OP -1 36.338 56.881 18.651 +MNQ OA2 OA2 O O 0 36.772 59.081 19.851 +MNQ OE2 OE2 O O2 0 38.190 57.028 20.317 +MNQ NA3 NA3 N NH1 0 41.154 56.918 22.248 +MNQ CA2 CA2 C CH2 0 39.758 56.521 22.088 +MNQ CA1 CA1 C CH2 0 38.921 57.584 21.412 +MNQ C1 C1 C CR6 0 42.249 56.515 21.490 +MNQ C6 C6 C CR16 0 43.471 57.051 21.890 +MNQ C5 C5 C CR16 0 44.632 56.728 21.217 +MNQ C4 C4 C CR16 0 44.619 55.871 20.135 +MNQ C3 C3 C CR6 0 43.408 55.339 19.735 +MNQ C2 C2 C CR16 0 42.226 55.646 20.391 +MNQ N3 N3 N NH0 1 43.369 54.418 18.578 +MNQ O3A O3A O OC -1 42.295 53.948 18.224 +MNQ O3B O3B O O 0 44.414 54.145 18.000 +MNQ HNA1 HNA1 H H 0 41.303 57.480 22.908 +MNQ HA21 HA21 H H 0 39.377 56.343 22.977 +MNQ HA22 HA22 H H 0 39.701 55.686 21.571 +MNQ HA11 HA11 H H 0 38.294 57.969 22.066 +MNQ HA12 HA12 H H 0 39.502 58.307 21.083 +MNQ H6 H6 H H 0 43.510 57.638 22.625 +MNQ H5 H5 H H 0 45.452 57.100 21.503 +MNQ H4 H4 H H 0 45.421 55.663 19.689 +MNQ H2 H2 H H 0 41.413 55.272 20.102 loop_ _chem_comp_tree.comp_id @@ -60,85 +61,124 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -MNQ O3B n/a N3 START -MNQ N3 O3B C3 . -MNQ O3A N3 . . -MNQ C3 N3 C2 . -MNQ C4 C3 C5 . -MNQ H4 C4 . . -MNQ C5 C4 C6 . -MNQ H5 C5 . . -MNQ C6 C5 H6 . -MNQ H6 C6 . . -MNQ C2 C3 C1 . -MNQ H2 C2 . . -MNQ C1 C2 NA3 . -MNQ NA3 C1 CA2 . -MNQ HNA1 NA3 . . -MNQ CA2 NA3 CA1 . -MNQ HA21 CA2 . . -MNQ HA22 CA2 . . -MNQ CA1 CA2 OE2 . -MNQ HA11 CA1 . . -MNQ HA12 CA1 . . -MNQ OE2 CA1 PA . -MNQ PA OE2 OA3 . -MNQ OA1 PA . . -MNQ OA2 PA . . -MNQ OA3 PA PB . -MNQ PB OA3 OB3 . -MNQ OB1 PB . . -MNQ OB2 PB . . -MNQ OB3 PB BE . -MNQ BE OB3 F3 . -MNQ F1 BE . . -MNQ F2 BE . . -MNQ F3 BE . END -MNQ C1 C6 . ADD +MNQ O3B n/a N3 START +MNQ N3 O3B C3 . +MNQ O3A N3 . . +MNQ C3 N3 C2 . +MNQ C4 C3 C5 . +MNQ H4 C4 . . +MNQ C5 C4 C6 . +MNQ H5 C5 . . +MNQ C6 C5 H6 . +MNQ H6 C6 . . +MNQ C2 C3 C1 . +MNQ H2 C2 . . +MNQ C1 C2 NA3 . +MNQ NA3 C1 CA2 . +MNQ HNA1 NA3 . . +MNQ CA2 NA3 CA1 . +MNQ HA21 CA2 . . +MNQ HA22 CA2 . . +MNQ CA1 CA2 OE2 . +MNQ HA11 CA1 . . +MNQ HA12 CA1 . . +MNQ OE2 CA1 PA . +MNQ PA OE2 OA3 . +MNQ OA1 PA . . +MNQ OA2 PA . . +MNQ OA3 PA PB . +MNQ PB OA3 OB3 . +MNQ OB1 PB . . +MNQ OB2 PB . . +MNQ OB3 PB BE . +MNQ BE OB3 F3 . +MNQ F1 BE . . +MNQ F2 BE . . +MNQ F3 BE . END +MNQ C1 C6 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MNQ F1 F +MNQ F2 F +MNQ F3 F +MNQ PB P(OP)(O)3 +MNQ OB1 O(PO3) +MNQ OB2 O(PO3) +MNQ OB3 O(PO3) +MNQ OA3 O(PO3)2 +MNQ PA P(OC)(OP)(O)2 +MNQ OA1 O(PO3) +MNQ OA2 O(PO3) +MNQ OE2 O(CCHH)(PO3) +MNQ NA3 N(C[6a]C[6a]2)(CCHH)(H) +MNQ CA2 C(NC[6a]H)(CHHO)(H)2 +MNQ CA1 C(CHHN)(OP)(H)2 +MNQ C1 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|H<1>,1|N<3>} +MNQ C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +MNQ C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|N<3>} +MNQ C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +MNQ C3 C[6a](C[6a]C[6a]H)2(NOO){1|C<3>,1|H<1>,1|N<3>} +MNQ C2 C[6a](C[6a]C[6a]N)2(H){1|C<3>,2|H<1>} +MNQ N3 N(C[6a]C[6a]2)(O)2 +MNQ O3A O(NC[6a]O) +MNQ O3B O(NC[6a]O) +MNQ HNA1 H(NC[6a]C) +MNQ HA21 H(CCHN) +MNQ HA22 H(CCHN) +MNQ HA11 H(CCHO) +MNQ HA12 H(CCHO) +MNQ H6 H(C[6a]C[6a]2) +MNQ H5 H(C[6a]C[6a]2) +MNQ H4 H(C[6a]C[6a]2) +MNQ H2 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MNQ F1 BE single 1.765 0.020 1.765 0.020 -MNQ F2 BE single 1.765 0.020 1.765 0.020 -MNQ F3 BE single 1.765 0.020 1.765 0.020 -MNQ BE OB3 single 1.750 0.020 1.750 0.020 -MNQ OB1 PB deloc 1.510 0.020 1.510 0.020 -MNQ OB2 PB deloc 1.510 0.020 1.510 0.020 -MNQ OB3 PB single 1.610 0.020 1.610 0.020 -MNQ PB OA3 single 1.610 0.020 1.610 0.020 -MNQ OA3 PA single 1.610 0.020 1.610 0.020 -MNQ OA1 PA deloc 1.510 0.020 1.510 0.020 -MNQ OA2 PA deloc 1.510 0.020 1.510 0.020 -MNQ PA OE2 single 1.610 0.020 1.610 0.020 -MNQ OE2 CA1 single 1.426 0.020 1.426 0.020 -MNQ CA2 NA3 single 1.450 0.020 1.450 0.020 -MNQ NA3 C1 single 1.350 0.020 1.350 0.020 -MNQ HNA1 NA3 single 1.016 0.010 0.899 0.007 -MNQ CA1 CA2 single 1.524 0.020 1.524 0.020 -MNQ HA21 CA2 single 1.089 0.010 0.989 0.005 -MNQ HA22 CA2 single 1.089 0.010 0.989 0.005 -MNQ HA11 CA1 single 1.089 0.010 0.989 0.005 -MNQ HA12 CA1 single 1.089 0.010 0.989 0.005 -MNQ C1 C6 double 1.390 0.020 1.390 0.020 -MNQ C1 C2 single 1.390 0.020 1.390 0.020 -MNQ C6 C5 single 1.390 0.020 1.390 0.020 -MNQ H6 C6 single 1.082 0.013 0.975 0.010 -MNQ C5 C4 double 1.390 0.020 1.390 0.020 -MNQ H5 C5 single 1.082 0.013 0.975 0.010 -MNQ C4 C3 single 1.390 0.020 1.390 0.020 -MNQ H4 C4 single 1.082 0.013 0.975 0.010 -MNQ C2 C3 double 1.390 0.020 1.390 0.020 -MNQ C3 N3 single 1.400 0.020 1.400 0.020 -MNQ H2 C2 single 1.082 0.013 0.975 0.010 -MNQ O3A N3 single 1.400 0.020 1.400 0.020 -MNQ N3 O3B double 1.220 0.020 1.220 0.020 +MNQ BE F1 SINGLE n 1.55 0.03 1.55 0.03 +MNQ BE F2 SINGLE n 1.55 0.03 1.55 0.03 +MNQ BE F3 SINGLE n 1.55 0.03 1.55 0.03 +MNQ BE OB3 SINGLE n 1.63 0.03 1.63 0.03 +MNQ PB OB1 DOUBLE n 1.516 0.0200 1.516 0.0200 +MNQ PB OB2 SINGLE n 1.516 0.0200 1.516 0.0200 +MNQ PB OB3 SINGLE n 1.516 0.0200 1.516 0.0200 +MNQ PB OA3 SINGLE n 1.620 0.0143 1.620 0.0143 +MNQ OA3 PA SINGLE n 1.601 0.0120 1.601 0.0120 +MNQ PA OA1 SINGLE n 1.485 0.0100 1.485 0.0100 +MNQ PA OA2 DOUBLE n 1.485 0.0100 1.485 0.0100 +MNQ PA OE2 SINGLE n 1.592 0.0137 1.592 0.0137 +MNQ OE2 CA1 SINGLE n 1.421 0.0188 1.421 0.0188 +MNQ NA3 CA2 SINGLE n 1.454 0.0100 1.454 0.0100 +MNQ NA3 C1 SINGLE n 1.360 0.0152 1.360 0.0152 +MNQ CA2 CA1 SINGLE n 1.509 0.0127 1.509 0.0127 +MNQ C1 C6 DOUBLE y 1.390 0.0100 1.390 0.0100 +MNQ C1 C2 SINGLE y 1.394 0.0100 1.394 0.0100 +MNQ C6 C5 SINGLE y 1.382 0.0104 1.382 0.0104 +MNQ C5 C4 DOUBLE y 1.382 0.0104 1.382 0.0104 +MNQ C4 C3 SINGLE y 1.379 0.0100 1.379 0.0100 +MNQ C3 C2 DOUBLE y 1.381 0.0100 1.381 0.0100 +MNQ C3 N3 SINGLE n 1.464 0.0113 1.464 0.0113 +MNQ N3 O3A SINGLE n 1.222 0.0124 1.222 0.0124 +MNQ N3 O3B DOUBLE n 1.222 0.0124 1.222 0.0124 +MNQ NA3 HNA1 SINGLE n 1.013 0.0120 0.877 0.0200 +MNQ CA2 HA21 SINGLE n 1.092 0.0100 0.984 0.0102 +MNQ CA2 HA22 SINGLE n 1.092 0.0100 0.984 0.0102 +MNQ CA1 HA11 SINGLE n 1.092 0.0100 0.984 0.0151 +MNQ CA1 HA12 SINGLE n 1.092 0.0100 0.984 0.0151 +MNQ C6 H6 SINGLE n 1.085 0.0150 0.942 0.0189 +MNQ C5 H5 SINGLE n 1.085 0.0150 0.945 0.0200 +MNQ C4 H4 SINGLE n 1.085 0.0150 0.942 0.0189 +MNQ C2 H2 SINGLE n 1.085 0.0150 0.944 0.0200 loop_ _chem_comp_angle.comp_id @@ -147,63 +187,63 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MNQ O3B N3 O3A 120.000 3.000 -MNQ O3B N3 C3 120.000 3.000 -MNQ O3A N3 C3 120.000 3.000 -MNQ N3 C3 C4 120.000 3.000 -MNQ N3 C3 C2 120.000 3.000 -MNQ C4 C3 C2 120.000 3.000 -MNQ C3 C4 H4 120.000 3.000 -MNQ C3 C4 C5 120.000 3.000 -MNQ H4 C4 C5 120.000 3.000 -MNQ C4 C5 H5 120.000 3.000 -MNQ C4 C5 C6 120.000 3.000 -MNQ H5 C5 C6 120.000 3.000 -MNQ C5 C6 H6 120.000 3.000 -MNQ C5 C6 C1 120.000 3.000 -MNQ H6 C6 C1 120.000 3.000 -MNQ C3 C2 H2 120.000 3.000 -MNQ C3 C2 C1 120.000 3.000 -MNQ H2 C2 C1 120.000 3.000 -MNQ C2 C1 NA3 120.000 3.000 -MNQ C2 C1 C6 120.000 3.000 -MNQ NA3 C1 C6 120.000 3.000 -MNQ C1 NA3 HNA1 120.000 3.000 -MNQ C1 NA3 CA2 120.000 3.000 -MNQ HNA1 NA3 CA2 118.500 3.000 -MNQ NA3 CA2 HA21 109.470 3.000 -MNQ NA3 CA2 HA22 109.470 3.000 -MNQ NA3 CA2 CA1 112.000 3.000 -MNQ HA21 CA2 HA22 107.900 3.000 -MNQ HA21 CA2 CA1 109.470 3.000 -MNQ HA22 CA2 CA1 109.470 3.000 -MNQ CA2 CA1 HA11 109.470 3.000 -MNQ CA2 CA1 HA12 109.470 3.000 -MNQ CA2 CA1 OE2 109.470 3.000 -MNQ HA11 CA1 HA12 107.900 3.000 -MNQ HA11 CA1 OE2 109.470 3.000 -MNQ HA12 CA1 OE2 109.470 3.000 -MNQ CA1 OE2 PA 120.500 3.000 -MNQ OE2 PA OA1 108.200 3.000 -MNQ OE2 PA OA2 108.200 3.000 -MNQ OE2 PA OA3 102.600 3.000 -MNQ OA1 PA OA2 119.900 3.000 -MNQ OA1 PA OA3 108.200 3.000 -MNQ OA2 PA OA3 108.200 3.000 -MNQ PA OA3 PB 120.500 3.000 -MNQ OA3 PB OB1 108.200 3.000 -MNQ OA3 PB OB2 108.200 3.000 -MNQ OA3 PB OB3 102.600 3.000 -MNQ OB1 PB OB2 119.900 3.000 -MNQ OB1 PB OB3 108.200 3.000 -MNQ OB2 PB OB3 108.200 3.000 -MNQ PB OB3 BE 120.000 3.000 -MNQ OB3 BE F1 120.000 3.000 -MNQ OB3 BE F2 120.000 3.000 -MNQ OB3 BE F3 120.000 3.000 -MNQ F1 BE F2 120.000 3.000 -MNQ F1 BE F3 120.000 3.000 -MNQ F2 BE F3 120.000 3.000 +MNQ BE OB3 PB 109.47 5.0 +MNQ OB1 PB OB2 112.609 3.00 +MNQ OB1 PB OB3 112.609 3.00 +MNQ OB1 PB OA3 106.004 3.00 +MNQ OB2 PB OB3 112.609 3.00 +MNQ OB2 PB OA3 106.004 3.00 +MNQ OB3 PB OA3 106.004 3.00 +MNQ PB OA3 PA 132.613 3.00 +MNQ OA3 PA OA1 109.053 3.00 +MNQ OA3 PA OA2 109.053 3.00 +MNQ OA3 PA OE2 100.260 3.00 +MNQ OA1 PA OA2 118.805 3.00 +MNQ OA1 PA OE2 108.662 3.00 +MNQ OA2 PA OE2 108.662 3.00 +MNQ PA OE2 CA1 119.008 2.40 +MNQ CA2 NA3 C1 123.770 1.50 +MNQ CA2 NA3 HNA1 119.727 3.00 +MNQ C1 NA3 HNA1 116.504 3.00 +MNQ NA3 CA2 CA1 111.841 3.00 +MNQ NA3 CA2 HA21 109.261 1.50 +MNQ NA3 CA2 HA22 109.261 1.50 +MNQ CA1 CA2 HA21 108.966 1.50 +MNQ CA1 CA2 HA22 108.966 1.50 +MNQ HA21 CA2 HA22 107.932 1.50 +MNQ OE2 CA1 CA2 109.008 3.00 +MNQ OE2 CA1 HA11 109.451 1.50 +MNQ OE2 CA1 HA12 109.451 1.50 +MNQ CA2 CA1 HA11 109.569 1.50 +MNQ CA2 CA1 HA12 109.569 1.50 +MNQ HA11 CA1 HA12 108.575 3.00 +MNQ NA3 C1 C6 119.981 2.78 +MNQ NA3 C1 C2 120.066 3.00 +MNQ C6 C1 C2 119.953 1.50 +MNQ C1 C6 C5 119.944 1.50 +MNQ C1 C6 H6 119.936 1.50 +MNQ C5 C6 H6 120.120 1.50 +MNQ C6 C5 C4 121.046 1.50 +MNQ C6 C5 H5 119.477 1.50 +MNQ C4 C5 H5 119.477 1.50 +MNQ C5 C4 C3 118.081 1.50 +MNQ C5 C4 H4 120.660 1.50 +MNQ C3 C4 H4 121.259 1.50 +MNQ C4 C3 C2 122.464 1.50 +MNQ C4 C3 N3 119.011 1.50 +MNQ C2 C3 N3 118.526 1.50 +MNQ C1 C2 C3 118.512 1.50 +MNQ C1 C2 H2 120.432 1.50 +MNQ C3 C2 H2 121.057 1.70 +MNQ C3 N3 O3A 118.248 1.50 +MNQ C3 N3 O3B 118.248 1.50 +MNQ O3A N3 O3B 123.504 1.50 +MNQ F1 BE F2 109.47 5.0 +MNQ F1 BE F3 109.47 5.0 +MNQ F1 BE OB3 109.47 5.0 +MNQ F2 BE F3 109.47 5.0 +MNQ F2 BE OB3 109.47 5.0 +MNQ F3 BE OB3 109.47 5.0 loop_ _chem_comp_tor.comp_id @@ -215,46 +255,77 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MNQ var_1 O3B N3 C3 C2 -177.419 20.000 1 -MNQ CONST_1 N3 C3 C4 C5 180.000 0.000 0 -MNQ CONST_2 C3 C4 C5 C6 0.000 0.000 0 -MNQ CONST_3 C4 C5 C6 C1 0.000 0.000 0 -MNQ CONST_4 N3 C3 C2 C1 180.000 0.000 0 -MNQ CONST_5 C3 C2 C1 NA3 180.000 0.000 0 -MNQ CONST_6 C2 C1 C6 C5 0.000 0.000 0 -MNQ var_2 C2 C1 NA3 CA2 7.237 20.000 1 -MNQ var_3 C1 NA3 CA2 CA1 179.239 20.000 3 -MNQ var_4 NA3 CA2 CA1 OE2 142.474 20.000 3 -MNQ var_5 CA2 CA1 OE2 PA -157.626 20.000 1 -MNQ var_6 CA1 OE2 PA OA3 -64.569 20.000 1 -MNQ var_7 OE2 PA OA3 PB -162.844 20.000 1 -MNQ var_8 PA OA3 PB OB3 -118.416 20.000 1 -MNQ var_9 OA3 PB OB3 BE 145.945 20.000 1 -MNQ var_10 PB OB3 BE F3 -154.859 20.000 1 +MNQ sp3_sp3_1 CA2 CA1 OE2 PA 180.000 10.0 3 +MNQ sp2_sp3_1 C1 NA3 CA2 CA1 120.000 20.0 6 +MNQ sp2_sp2_1 C6 C1 NA3 CA2 180.000 5.0 2 +MNQ sp3_sp3_2 OE2 CA1 CA2 NA3 180.000 10.0 3 +MNQ const_0 NA3 C1 C6 C5 180.000 0.0 1 +MNQ const_1 NA3 C1 C2 C3 180.000 0.0 1 +MNQ const_2 C4 C5 C6 C1 0.000 0.0 1 +MNQ const_3 C3 C4 C5 C6 0.000 0.0 1 +MNQ const_4 N3 C3 C4 C5 180.000 0.0 1 +MNQ const_5 C1 C2 C3 N3 180.000 0.0 1 +MNQ sp2_sp2_2 C4 C3 N3 O3A 180.000 5.0 2 +MNQ sp3_sp3_3 PA OA3 PB OB1 60.000 10.0 3 +MNQ sp3_sp3_4 PB OA3 PA OA1 180.000 10.0 3 +MNQ sp3_sp3_5 CA1 OE2 PA OA3 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +MNQ chir_1 PB OA3 OB2 OB3 both +MNQ chir_2 PA OA3 OE2 OA1 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -MNQ plan-1 NA3 0.020 -MNQ plan-1 CA2 0.020 -MNQ plan-1 C1 0.020 -MNQ plan-1 HNA1 0.020 -MNQ plan-2 C1 0.020 -MNQ plan-2 NA3 0.020 -MNQ plan-2 C6 0.020 -MNQ plan-2 C2 0.020 -MNQ plan-2 C5 0.020 -MNQ plan-2 C4 0.020 -MNQ plan-2 C3 0.020 -MNQ plan-2 H6 0.020 -MNQ plan-2 H5 0.020 -MNQ plan-2 H4 0.020 -MNQ plan-2 N3 0.020 -MNQ plan-2 H2 0.020 +MNQ plan-1 C1 0.020 +MNQ plan-1 C2 0.020 +MNQ plan-1 C3 0.020 +MNQ plan-1 C4 0.020 +MNQ plan-1 C5 0.020 +MNQ plan-1 C6 0.020 +MNQ plan-1 H2 0.020 +MNQ plan-1 H4 0.020 +MNQ plan-1 H5 0.020 +MNQ plan-1 H6 0.020 +MNQ plan-1 N3 0.020 +MNQ plan-1 NA3 0.020 +MNQ plan-2 C1 0.020 +MNQ plan-2 CA2 0.020 MNQ plan-2 HNA1 0.020 -MNQ plan-3 N3 0.020 -MNQ plan-3 C3 0.020 -MNQ plan-3 O3A 0.020 -MNQ plan-3 O3B 0.020 +MNQ plan-2 NA3 0.020 +MNQ plan-3 C3 0.020 +MNQ plan-3 N3 0.020 +MNQ plan-3 O3A 0.020 +MNQ plan-3 O3B 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MNQ ring-1 C1 YES +MNQ ring-1 C6 YES +MNQ ring-1 C5 YES +MNQ ring-1 C4 YES +MNQ ring-1 C3 YES +MNQ ring-1 C2 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MNQ acedrg 311 'dictionary generator' +MNQ 'acedrg_database' 12 'data source' +MNQ rdkit 2019.09.1 'Chemoinformatics tool' +MNQ servalcat 0.4.93 'optimization tool' +MNQ metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MNR.cif b/m/MNR.cif index 43375b23f..53ca5e256 100644 --- a/m/MNR.cif +++ b/m/MNR.cif @@ -7,91 +7,92 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MNR MNR 'PROTOPORPHYRIN IX CONTAINING MN ' NON-POLYMER 73 43 . +MNR MNR "PROTOPORPHYRIN IX CONTAINING MN" NON-POLYMER 72 42 . data_comp_MNR loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MNR O2D O OC -0.500 0.000 0.000 0.000 -MNR CGD C C 0.000 0.636 0.941 0.525 -MNR O1D O OC -0.500 1.525 1.576 -0.085 -MNR CBD C CH2 0.000 0.333 1.313 1.960 -MNR HBD1 H H 0.000 0.280 2.402 2.020 -MNR HBD2 H H 0.000 1.158 0.956 2.580 -MNR CAD C CH2 0.000 -0.972 0.713 2.456 -MNR HAD1 H H 0.000 -0.967 -0.351 2.212 -MNR HAD2 H H 0.000 -1.791 1.203 1.925 -MNR C3D C CR5 0.000 -1.160 0.890 3.954 -MNR C2D C CR5 0.000 -1.868 1.830 4.616 -MNR CMD C CH3 0.000 -2.548 3.058 4.020 -MNR HMD3 H H 0.000 -2.795 3.740 4.794 -MNR HMD2 H H 0.000 -1.893 3.531 3.333 -MNR HMD1 H H 0.000 -3.434 2.767 3.515 -MNR C4D C CR5 0.000 -0.702 -0.076 4.970 -MNR CHA C C1 0.000 -0.010 -1.252 4.685 -MNR HHA H H 0.000 0.300 -1.393 3.663 -MNR ND N NR5 0.000 -1.153 0.299 6.217 -MNR C1D C CR5 0.000 -1.896 1.443 6.019 -MNR CHD C C1 0.000 -2.602 2.121 7.016 -MNR HHD H H 0.000 -3.178 2.977 6.707 -MNR MN MN MN 3.000 -0.732 -0.626 7.983 -MNR NB N NT 0.000 -0.810 -1.774 9.656 -MNR C4B C CR5 0.000 -1.187 -1.402 10.925 -MNR C3B C CR5 0.000 -0.789 -2.390 11.925 -MNR CAB C C1 0.000 -0.996 -2.255 13.315 -MNR HAB H H 0.000 -1.554 -1.383 13.613 -MNR CBB C C2 0.000 -0.585 -3.083 14.357 -MNR HBB2 H H 0.000 -0.822 -2.848 15.398 -MNR HBB1 H H 0.000 -0.013 -3.994 14.168 -MNR C2B C CR5 0.000 -0.200 -3.415 11.207 -MNR CMB C CH3 0.000 0.425 -4.696 11.745 -MNR HMB3 H H 0.000 0.650 -5.349 10.940 -MNR HMB2 H H 0.000 1.317 -4.466 12.269 -MNR HMB1 H H 0.000 -0.254 -5.176 12.404 -MNR C1B C CR5 0.000 -0.242 -3.044 9.813 -MNR CHB C C1 0.000 0.304 -3.818 8.787 -MNR HHB H H 0.000 0.681 -4.790 9.059 -MNR NC N NR5 1.000 -1.972 0.703 8.925 -MNR C4C C CR5 0.000 -2.634 1.792 8.386 -MNR C3C C CR5 0.000 -3.256 2.593 9.443 -MNR CAC C C1 0.000 -3.961 3.802 9.324 -MNR HAC H H 0.000 -3.599 4.660 9.864 -MNR CBC C C2 0.000 -5.091 3.944 8.552 -MNR HBC2 H H 0.000 -5.609 4.899 8.487 -MNR HBC1 H H 0.000 -5.494 3.105 7.988 -MNR C2C C CR5 0.000 -2.965 1.980 10.617 -MNR CMC C CH3 0.000 -3.358 2.446 12.024 -MNR HMC3 H H 0.000 -3.246 1.646 12.712 -MNR HMC2 H H 0.000 -2.734 3.251 12.323 -MNR HMC1 H H 0.000 -4.368 2.769 12.027 -MNR C1C C CR5 0.000 -2.177 0.794 10.287 -MNR CHC C C1 0.000 -1.808 -0.178 11.210 -MNR HHC H H 0.000 -2.019 0.031 12.246 -MNR NA N NR5 1.000 0.026 -2.217 6.945 -MNR C1A C CR5 0.000 0.325 -2.275 5.591 -MNR C4A C CR5 0.000 0.408 -3.458 7.453 -MNR C3A C CR5 0.000 0.951 -4.320 6.402 -MNR CMA C CH3 0.000 1.482 -5.761 6.568 -MNR HMA3 H H 0.000 1.631 -6.205 5.614 -MNR HMA2 H H 0.000 2.406 -5.749 7.091 -MNR HMA1 H H 0.000 0.783 -6.344 7.115 -MNR C2A C CR5 0.000 0.924 -3.581 5.257 -MNR CAA C CH2 0.000 1.359 -4.019 3.854 -MNR HAA1 H H 0.000 2.297 -4.567 3.971 -MNR HAA2 H H 0.000 1.541 -3.107 3.282 -MNR CBA C CH2 0.000 0.348 -4.891 3.116 -MNR HBA1 H H 0.000 -0.595 -4.341 3.075 -MNR HBA2 H H 0.000 0.210 -5.803 3.700 -MNR CGA C C 0.000 0.787 -5.253 1.701 -MNR O1A O OC -0.500 1.997 -5.157 1.399 -MNR O2A O OC -0.500 -0.079 -5.658 0.895 +MNR MN MN MN MN 2.00 10.109 31.537 1.486 +MNR CHA CHA C C1 0 8.727 32.283 -1.546 +MNR CHB CHB C C1 0 13.196 32.303 0.254 +MNR CHC CHC C C1 0 11.471 30.905 4.557 +MNR CHD CHD C C1 0 7.017 30.693 2.676 +MNR C1A C1A C CR5 0 10.119 32.448 -1.483 +MNR C2A C2A C CR5 0 10.962 32.881 -2.490 +MNR C3A C3A C CR5 0 12.230 32.881 -1.980 +MNR C4A C4A C CR5 0 12.151 32.465 -0.671 +MNR CMA CMA C CH3 0 13.466 33.284 -2.743 +MNR CAA CAA C CH2 0 10.563 33.262 -3.894 +MNR CBA CBA C CH2 0 10.540 32.094 -4.877 +MNR CGA CGA C C 0 10.085 32.461 -6.286 +MNR O1A O1A O O 0 10.941 32.901 -7.082 +MNR O2A O2A O OC -1 8.880 32.301 -6.573 +MNR C1B C1B C CR5 0 13.179 31.951 1.615 +MNR C2B C2B C CR5 0 14.274 31.879 2.476 +MNR C3B C3B C CR5 0 13.789 31.499 3.756 +MNR C4B C4B C CR5 0 12.417 31.315 3.585 +MNR CMB CMB C CH3 0 15.701 32.211 2.130 +MNR CAB CAB C C1 0 14.519 31.251 5.034 +MNR CBB CBB C C2 0 15.780 31.041 5.344 +MNR C1C C1C C CR5 0 10.080 30.712 4.485 +MNR C2C C2C C CR5 0 9.230 30.309 5.515 +MNR C3C C3C C CR5 0 7.913 30.256 5.002 +MNR C4C C4C C CR5 0 8.031 30.615 3.658 +MNR CMC CMC C CH3 0 9.607 30.008 6.941 +MNR CAC CAC C C1 0 6.731 29.844 5.816 +MNR CBC CBC C C2 0 5.434 29.932 5.635 +MNR C1D C1D C CR5 0 7.034 31.129 1.341 +MNR C2D C2D C CR5 0 5.965 31.238 0.481 +MNR C3D C3D C CR5 0 6.447 31.683 -0.718 +MNR C4D C4D C CR5 0 7.814 31.840 -0.575 +MNR CMD CMD C CH3 0 4.521 30.932 0.786 +MNR CAD CAD C CH2 0 5.641 31.957 -1.963 +MNR CBD CBD C CH2 0 5.159 33.399 -2.097 +MNR CGD CGD C C 0 4.490 33.720 -3.430 +MNR O1D O1D O OC -1 3.241 33.709 -3.477 +MNR O2D O2D O O 0 5.224 33.978 -4.407 +MNR NA NA N NRD5 1 10.853 32.195 -0.368 +MNR NB NB N NRD5 -1 12.050 31.599 2.275 +MNR NC NC N NRD5 1 9.360 30.893 3.350 +MNR ND ND N NRD5 -1 8.170 31.494 0.690 +MNR HHA HHA H H 0 8.339 32.511 -2.377 +MNR HHB HHB H H 0 14.062 32.419 -0.108 +MNR HHC HHC H H 0 11.849 30.711 5.401 +MNR HHD HHD H H 0 6.191 30.334 2.960 +MNR HMA1 HMA1 H H 0 14.213 33.404 -2.138 +MNR HMA2 HMA2 H H 0 13.308 34.122 -3.207 +MNR HMA3 HMA3 H H 0 13.687 32.596 -3.391 +MNR HAA1 HAA1 H H 0 11.171 33.951 -4.238 +MNR HAA2 HAA2 H H 0 9.671 33.673 -3.878 +MNR HBA1 HBA1 H H 0 9.941 31.396 -4.525 +MNR HBA2 HBA2 H H 0 11.445 31.708 -4.930 +MNR HMB1 HMB1 H H 0 16.161 32.541 2.917 +MNR HMB2 HMB2 H H 0 15.727 32.898 1.446 +MNR HMB3 HMB3 H H 0 16.151 31.414 1.805 +MNR HAB HAB H H 0 13.983 31.279 5.811 +MNR HBB1 HBB1 H H 0 16.030 30.949 6.249 +MNR HBB2 HBB2 H H 0 16.429 30.949 4.668 +MNR HMC1 HMC1 H H 0 8.922 30.342 7.542 +MNR HMC2 HMC2 H H 0 10.448 30.436 7.165 +MNR HMC3 HMC3 H H 0 9.695 29.048 7.058 +MNR HAC HAC H H 0 6.932 29.400 6.625 +MNR HBC1 HBC1 H H 0 4.847 29.557 6.271 +MNR HBC2 HBC2 H H 0 5.086 30.399 4.895 +MNR HMD1 HMD1 H H 0 3.942 31.548 0.309 +MNR HMD2 HMD2 H H 0 4.353 31.026 1.737 +MNR HMD3 HMD3 H H 0 4.316 30.023 0.513 +MNR HAD1 HAD1 H H 0 4.860 31.362 -1.990 +MNR HAD2 HAD2 H H 0 6.178 31.733 -2.754 +MNR HBD1 HBD1 H H 0 5.929 34.002 -1.979 +MNR HBD2 HBD2 H H 0 4.521 33.588 -1.372 loop_ _chem_comp_tree.comp_id @@ -99,177 +100,255 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -MNR O2D n/a CGD START -MNR CGD O2D CBD . -MNR O1D CGD . . -MNR CBD CGD CAD . -MNR HBD1 CBD . . -MNR HBD2 CBD . . -MNR CAD CBD C3D . -MNR HAD1 CAD . . -MNR HAD2 CAD . . -MNR C3D CAD C4D . -MNR C2D C3D CMD . -MNR CMD C2D HMD1 . -MNR HMD3 CMD . . -MNR HMD2 CMD . . -MNR HMD1 CMD . . -MNR C4D C3D ND . -MNR CHA C4D HHA . -MNR HHA CHA . . -MNR ND C4D MN . -MNR C1D ND CHD . -MNR CHD C1D HHD . -MNR HHD CHD . . -MNR MN ND NA . -MNR NB MN C1B . -MNR C4B NB C3B . -MNR C3B C4B C2B . -MNR CAB C3B CBB . -MNR HAB CAB . . -MNR CBB CAB HBB1 . -MNR HBB2 CBB . . -MNR HBB1 CBB . . -MNR C2B C3B CMB . -MNR CMB C2B HMB1 . -MNR HMB3 CMB . . -MNR HMB2 CMB . . -MNR HMB1 CMB . . -MNR C1B NB CHB . -MNR CHB C1B HHB . -MNR HHB CHB . . -MNR NC MN C1C . -MNR C4C NC C3C . -MNR C3C C4C C2C . -MNR CAC C3C CBC . -MNR HAC CAC . . -MNR CBC CAC HBC1 . -MNR HBC2 CBC . . -MNR HBC1 CBC . . -MNR C2C C3C CMC . -MNR CMC C2C HMC1 . -MNR HMC3 CMC . . -MNR HMC2 CMC . . -MNR HMC1 CMC . . -MNR C1C NC CHC . -MNR CHC C1C HHC . -MNR HHC CHC . . -MNR NA MN C4A . -MNR C1A NA . . -MNR C4A NA C3A . -MNR C3A C4A C2A . -MNR CMA C3A HMA1 . -MNR HMA3 CMA . . -MNR HMA2 CMA . . -MNR HMA1 CMA . . -MNR C2A C3A CAA . -MNR CAA C2A CBA . -MNR HAA1 CAA . . -MNR HAA2 CAA . . -MNR CBA CAA CGA . -MNR HBA1 CBA . . -MNR HBA2 CBA . . -MNR CGA CBA O2A . -MNR O1A CGA . . -MNR O2A CGA . END -MNR CHA C1A . ADD -MNR CHB C4A . ADD -MNR CHC C4B . ADD -MNR CHD C4C . ADD -MNR C1A C2A . ADD -MNR C1B C2B . ADD -MNR C1C C2C . ADD -MNR C1D C2D . ADD +MNR O2D n/a CGD START +MNR CGD O2D CBD . +MNR O1D CGD . . +MNR CBD CGD CAD . +MNR HBD1 CBD . . +MNR HBD2 CBD . . +MNR CAD CBD C3D . +MNR HAD1 CAD . . +MNR HAD2 CAD . . +MNR C3D CAD C4D . +MNR C2D C3D CMD . +MNR CMD C2D HMD1 . +MNR HMD3 CMD . . +MNR HMD2 CMD . . +MNR HMD1 CMD . . +MNR C4D C3D ND . +MNR CHA C4D HHA . +MNR HHA CHA . . +MNR ND C4D MN . +MNR C1D ND CHD . +MNR CHD C1D HHD . +MNR HHD CHD . . +MNR MN ND NA . +MNR NB MN C1B . +MNR C4B NB C3B . +MNR C3B C4B C2B . +MNR CAB C3B CBB . +MNR HAB CAB . . +MNR CBB CAB HBB1 . +MNR HBB2 CBB . . +MNR HBB1 CBB . . +MNR C2B C3B CMB . +MNR CMB C2B HMB1 . +MNR HMB3 CMB . . +MNR HMB2 CMB . . +MNR HMB1 CMB . . +MNR C1B NB CHB . +MNR CHB C1B HHB . +MNR HHB CHB . . +MNR NC MN C1C . +MNR C4C NC C3C . +MNR C3C C4C C2C . +MNR CAC C3C CBC . +MNR HAC CAC . . +MNR CBC CAC HBC1 . +MNR HBC2 CBC . . +MNR HBC1 CBC . . +MNR C2C C3C CMC . +MNR CMC C2C HMC1 . +MNR HMC3 CMC . . +MNR HMC2 CMC . . +MNR HMC1 CMC . . +MNR C1C NC CHC . +MNR CHC C1C HHC . +MNR HHC CHC . . +MNR NA MN C4A . +MNR C1A NA . . +MNR C4A NA C3A . +MNR C3A C4A C2A . +MNR CMA C3A HMA1 . +MNR HMA3 CMA . . +MNR HMA2 CMA . . +MNR HMA1 CMA . . +MNR C2A C3A CAA . +MNR CAA C2A CBA . +MNR HAA1 CAA . . +MNR HAA2 CAA . . +MNR CBA CAA CGA . +MNR HBA1 CBA . . +MNR HBA2 CBA . . +MNR CGA CBA O2A . +MNR O1A CGA . . +MNR O2A CGA . END +MNR CHA C1A . ADD +MNR CHB C4A . ADD +MNR CHC C4B . ADD +MNR CHD C4C . ADD +MNR C1A C2A . ADD +MNR C1B C2B . ADD +MNR C1C C2C . ADD +MNR C1D C2D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MNR CHA C(C[5a]C[5a]N[5a])2(H) +MNR CHB C(C[5a]C[5a]N[5a])2(H) +MNR CHC C(C[5a]C[5a]N[5a])2(H) +MNR CHD C(C[5a]C[5a]N[5a])2(H) +MNR C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MNR C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +MNR C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +MNR C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MNR CMA C(C[5a]C[5a]2)(H)3 +MNR CAA C(C[5a]C[5a]2)(CCHH)(H)2 +MNR CBA C(CC[5a]HH)(COO)(H)2 +MNR CGA C(CCHH)(O)2 +MNR O1A O(CCO) +MNR O2A O(CCO) +MNR C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +MNR C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +MNR C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +MNR C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MNR CMB C(C[5a]C[5a]2)(H)3 +MNR CAB C(C[5a]C[5a]2)(CHH)(H) +MNR CBB C(CC[5a]H)(H)2 +MNR C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +MNR C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +MNR C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +MNR C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MNR CMC C(C[5a]C[5a]2)(H)3 +MNR CAC C(C[5a]C[5a]2)(CHH)(H) +MNR CBC C(CC[5a]H)(H)2 +MNR C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MNR C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +MNR C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +MNR C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MNR CMD C(C[5a]C[5a]2)(H)3 +MNR CAD C(C[5a]C[5a]2)(CCHH)(H)2 +MNR CBD C(CC[5a]HH)(COO)(H)2 +MNR CGD C(CCHH)(O)2 +MNR O1D O(CCO) +MNR O2D O(CCO) +MNR NA N[5a](C[5a]C[5a]C)2{2|C<4>} +MNR NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +MNR NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +MNR ND N[5a](C[5a]C[5a]C)2{2|C<4>} +MNR HHA H(CC[5a]2) +MNR HHB H(CC[5a]2) +MNR HHC H(CC[5a]2) +MNR HHD H(CC[5a]2) +MNR HMA1 H(CC[5a]HH) +MNR HMA2 H(CC[5a]HH) +MNR HMA3 H(CC[5a]HH) +MNR HAA1 H(CC[5a]CH) +MNR HAA2 H(CC[5a]CH) +MNR HBA1 H(CCCH) +MNR HBA2 H(CCCH) +MNR HMB1 H(CC[5a]HH) +MNR HMB2 H(CC[5a]HH) +MNR HMB3 H(CC[5a]HH) +MNR HAB H(CC[5a]C) +MNR HBB1 H(CCH) +MNR HBB2 H(CCH) +MNR HMC1 H(CC[5a]HH) +MNR HMC2 H(CC[5a]HH) +MNR HMC3 H(CC[5a]HH) +MNR HAC H(CC[5a]C) +MNR HBC1 H(CCH) +MNR HBC2 H(CCH) +MNR HMD1 H(CC[5a]HH) +MNR HMD2 H(CC[5a]HH) +MNR HMD3 H(CC[5a]HH) +MNR HAD1 H(CC[5a]CH) +MNR HAD2 H(CC[5a]CH) +MNR HBD1 H(CCCH) +MNR HBD2 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MNR CHA C1A single 1.483 0.020 1.483 0.020 -MNR CHA C4D double 1.483 0.020 1.483 0.020 -MNR HHA CHA single 1.082 0.013 0.975 0.010 -MNR CHB C4A double 1.483 0.020 1.483 0.020 -MNR CHB C1B single 1.483 0.020 1.483 0.020 -MNR HHB CHB single 1.082 0.013 0.975 0.010 -MNR CHC C4B single 1.483 0.020 1.483 0.020 -MNR CHC C1C double 1.483 0.020 1.483 0.020 -MNR HHC CHC single 1.082 0.013 0.975 0.010 -MNR CHD C4C single 1.483 0.020 1.483 0.020 -MNR CHD C1D double 1.483 0.020 1.483 0.020 -MNR HHD CHD single 1.082 0.013 0.975 0.010 -MNR C1A C2A single 1.490 0.020 1.490 0.020 -MNR C1A NA double 1.337 0.020 1.337 0.020 -MNR C2A C3A double 1.490 0.020 1.490 0.020 -MNR CAA C2A single 1.510 0.020 1.510 0.020 -MNR C3A C4A single 1.490 0.020 1.490 0.020 -MNR CMA C3A single 1.506 0.020 1.506 0.020 -MNR C4A NA single 1.337 0.020 1.337 0.020 -MNR HMA1 CMA single 1.089 0.010 0.989 0.005 -MNR HMA2 CMA single 1.089 0.010 0.989 0.005 -MNR HMA3 CMA single 1.089 0.010 0.989 0.005 -MNR CBA CAA single 1.524 0.020 1.524 0.020 -MNR HAA1 CAA single 1.089 0.010 0.989 0.005 -MNR HAA2 CAA single 1.089 0.010 0.989 0.005 -MNR CGA CBA single 1.510 0.020 1.510 0.020 -MNR HBA1 CBA single 1.089 0.010 0.989 0.005 -MNR HBA2 CBA single 1.089 0.010 0.989 0.005 -MNR O1A CGA deloc 1.250 0.020 1.250 0.020 -MNR O2A CGA deloc 1.250 0.020 1.250 0.020 -MNR C1B C2B double 1.490 0.020 1.490 0.020 -MNR C1B NB single 1.455 0.020 1.455 0.020 -MNR C2B C3B single 1.490 0.020 1.490 0.020 -MNR CMB C2B single 1.506 0.020 1.506 0.020 -MNR C3B C4B double 1.490 0.020 1.490 0.020 -MNR CAB C3B single 1.483 0.020 1.483 0.020 -MNR C4B NB single 1.455 0.020 1.455 0.020 -MNR HMB1 CMB single 1.089 0.010 0.989 0.005 -MNR HMB2 CMB single 1.089 0.010 0.989 0.005 -MNR HMB3 CMB single 1.089 0.010 0.989 0.005 -MNR CBB CAB double 1.320 0.020 1.320 0.020 -MNR HAB CAB single 1.082 0.013 0.975 0.010 -MNR HBB1 CBB single 1.082 0.013 0.975 0.010 -MNR HBB2 CBB single 1.082 0.013 0.975 0.010 -MNR C1C C2C single 1.490 0.020 1.490 0.020 -MNR C1C NC single 1.337 0.020 1.337 0.020 -MNR C2C C3C double 1.490 0.020 1.490 0.020 -MNR CMC C2C single 1.506 0.020 1.506 0.020 -MNR C3C C4C single 1.490 0.020 1.490 0.020 -MNR CAC C3C single 1.483 0.020 1.483 0.020 -MNR C4C NC double 1.337 0.020 1.337 0.020 -MNR HMC1 CMC single 1.089 0.010 0.989 0.005 -MNR HMC2 CMC single 1.089 0.010 0.989 0.005 -MNR HMC3 CMC single 1.089 0.010 0.989 0.005 -MNR CBC CAC double 1.320 0.020 1.320 0.020 -MNR HAC CAC single 1.082 0.013 0.975 0.010 -MNR HBC1 CBC single 1.082 0.013 0.975 0.010 -MNR HBC2 CBC single 1.082 0.013 0.975 0.010 -MNR C1D C2D single 1.490 0.020 1.490 0.020 -MNR C1D ND single 1.337 0.020 1.337 0.020 -MNR C2D C3D double 1.490 0.020 1.490 0.020 -MNR CMD C2D single 1.506 0.020 1.506 0.020 -MNR C4D C3D single 1.490 0.020 1.490 0.020 -MNR C3D CAD single 1.510 0.020 1.510 0.020 -MNR ND C4D single 1.337 0.020 1.337 0.020 -MNR HMD1 CMD single 1.089 0.010 0.989 0.005 -MNR HMD2 CMD single 1.089 0.010 0.989 0.005 -MNR HMD3 CMD single 1.089 0.010 0.989 0.005 -MNR CAD CBD single 1.524 0.020 1.524 0.020 -MNR HAD1 CAD single 1.089 0.010 0.989 0.005 -MNR HAD2 CAD single 1.089 0.010 0.989 0.005 -MNR CBD CGD single 1.510 0.020 1.510 0.020 -MNR HBD1 CBD single 1.089 0.010 0.989 0.005 -MNR HBD2 CBD single 1.089 0.010 0.989 0.005 -MNR O1D CGD deloc 1.250 0.020 1.250 0.020 -MNR CGD O2D deloc 1.250 0.020 1.250 0.020 -MNR NA MN single 2.050 0.020 2.050 0.020 -MNR NB MN single 2.060 0.020 2.060 0.020 -MNR NC MN single 2.050 0.020 2.050 0.020 -MNR MN ND single 2.050 0.020 2.050 0.020 +MNR MN NA SINGLE n 2.02 0.07 2.02 0.07 +MNR MN NB SINGLE n 2.02 0.07 2.02 0.07 +MNR MN NC SINGLE n 2.02 0.07 2.02 0.07 +MNR MN ND SINGLE n 2.02 0.07 2.02 0.07 +MNR CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +MNR CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +MNR CHB C4A SINGLE n 1.393 0.0200 1.393 0.0200 +MNR CHB C1B DOUBLE n 1.393 0.0200 1.393 0.0200 +MNR CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +MNR CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +MNR CHD C4C DOUBLE n 1.407 0.0200 1.407 0.0200 +MNR CHD C1D SINGLE n 1.393 0.0200 1.393 0.0200 +MNR C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +MNR C1A NA SINGLE y 1.350 0.0200 1.350 0.0200 +MNR C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +MNR C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +MNR C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +MNR C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +MNR C4A NA DOUBLE y 1.350 0.0200 1.350 0.0200 +MNR CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +MNR CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +MNR CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +MNR CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +MNR C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +MNR C1B NB SINGLE y 1.350 0.0200 1.350 0.0200 +MNR C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 +MNR C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +MNR C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +MNR C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +MNR C4B NB SINGLE y 1.388 0.0142 1.388 0.0142 +MNR CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +MNR C1C C2C SINGLE y 1.379 0.0175 1.379 0.0175 +MNR C1C NC DOUBLE y 1.350 0.0200 1.350 0.0200 +MNR C2C C3C DOUBLE y 1.401 0.0200 1.401 0.0200 +MNR C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +MNR C3C C4C SINGLE y 1.388 0.0111 1.388 0.0111 +MNR C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +MNR C4C NC SINGLE y 1.388 0.0142 1.388 0.0142 +MNR CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +MNR C1D C2D DOUBLE y 1.361 0.0165 1.361 0.0165 +MNR C1D ND SINGLE y 1.350 0.0200 1.350 0.0200 +MNR C2D C3D SINGLE y 1.361 0.0149 1.361 0.0149 +MNR C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +MNR C3D C4D DOUBLE y 1.374 0.0147 1.374 0.0147 +MNR C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +MNR C4D ND SINGLE y 1.350 0.0200 1.350 0.0200 +MNR CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +MNR CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +MNR CGD O1D SINGLE n 1.249 0.0161 1.249 0.0161 +MNR CGD O2D DOUBLE n 1.249 0.0161 1.249 0.0161 +MNR CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +MNR CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +MNR CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +MNR CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +MNR CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +MNR CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +MNR CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +MNR CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +MNR CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +MNR CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +MNR CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +MNR CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +MNR CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +MNR CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +MNR CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +MNR CBB HBB1 SINGLE n 1.085 0.0150 0.943 0.0100 +MNR CBB HBB2 SINGLE n 1.085 0.0150 0.943 0.0100 +MNR CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +MNR CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +MNR CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +MNR CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +MNR CBC HBC1 SINGLE n 1.085 0.0150 0.943 0.0100 +MNR CBC HBC2 SINGLE n 1.085 0.0150 0.943 0.0100 +MNR CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +MNR CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +MNR CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +MNR CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +MNR CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +MNR CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +MNR CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -278,150 +357,150 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MNR O2D CGD O1D 123.000 3.000 -MNR O2D CGD CBD 118.500 3.000 -MNR O1D CGD CBD 118.500 3.000 -MNR CGD CBD HBD1 109.470 3.000 -MNR CGD CBD HBD2 109.470 3.000 -MNR CGD CBD CAD 109.470 3.000 -MNR HBD1 CBD HBD2 107.900 3.000 -MNR HBD1 CBD CAD 109.470 3.000 -MNR HBD2 CBD CAD 109.470 3.000 -MNR CBD CAD HAD1 109.470 3.000 -MNR CBD CAD HAD2 109.470 3.000 -MNR CBD CAD C3D 109.470 3.000 -MNR HAD1 CAD HAD2 107.900 3.000 -MNR HAD1 CAD C3D 109.470 3.000 -MNR HAD2 CAD C3D 109.470 3.000 -MNR CAD C3D C2D 126.000 3.000 -MNR CAD C3D C4D 126.000 3.000 -MNR C2D C3D C4D 108.000 3.000 -MNR C3D C2D CMD 126.000 3.000 -MNR C3D C2D C1D 108.000 3.000 -MNR CMD C2D C1D 126.000 3.000 -MNR C2D CMD HMD3 109.470 3.000 -MNR C2D CMD HMD2 109.470 3.000 -MNR C2D CMD HMD1 109.470 3.000 -MNR HMD3 CMD HMD2 109.470 3.000 -MNR HMD3 CMD HMD1 109.470 3.000 -MNR HMD2 CMD HMD1 109.470 3.000 -MNR C3D C4D CHA 117.000 3.000 -MNR C3D C4D ND 108.000 3.000 -MNR CHA C4D ND 108.000 3.000 -MNR C4D CHA HHA 120.000 3.000 -MNR C4D CHA C1A 120.000 3.000 -MNR HHA CHA C1A 120.000 3.000 -MNR C4D ND C1D 108.000 3.000 -MNR C4D ND MN 108.000 3.000 -MNR C1D ND MN 108.000 3.000 -MNR ND C1D CHD 108.000 3.000 -MNR ND C1D C2D 108.000 3.000 -MNR CHD C1D C2D 117.000 3.000 -MNR C1D CHD HHD 120.000 3.000 -MNR C1D CHD C4C 120.000 3.000 -MNR HHD CHD C4C 120.000 3.000 -MNR ND MN NB 180.000 3.000 -MNR ND MN NC 90.000 3.000 -MNR ND MN NA 90.000 3.000 -MNR NB MN NC 90.000 3.000 -MNR NB MN NA 90.000 3.000 -MNR NC MN NA 180.000 3.000 -MNR MN NB C4B 109.500 3.000 -MNR MN NB C1B 109.500 3.000 -MNR C4B NB C1B 109.500 3.000 -MNR NB C4B C3B 108.000 3.000 -MNR NB C4B CHC 108.000 3.000 -MNR C3B C4B CHC 117.000 3.000 -MNR C4B C3B CAB 117.000 3.000 -MNR C4B C3B C2B 108.000 3.000 -MNR CAB C3B C2B 117.000 3.000 -MNR C3B CAB HAB 120.000 3.000 -MNR C3B CAB CBB 120.000 3.000 -MNR HAB CAB CBB 120.000 3.000 -MNR CAB CBB HBB2 120.000 3.000 -MNR CAB CBB HBB1 120.000 3.000 -MNR HBB2 CBB HBB1 120.000 3.000 -MNR C3B C2B CMB 126.000 3.000 -MNR C3B C2B C1B 108.000 3.000 -MNR CMB C2B C1B 126.000 3.000 -MNR C2B CMB HMB3 109.470 3.000 -MNR C2B CMB HMB2 109.470 3.000 -MNR C2B CMB HMB1 109.470 3.000 -MNR HMB3 CMB HMB2 109.470 3.000 -MNR HMB3 CMB HMB1 109.470 3.000 -MNR HMB2 CMB HMB1 109.470 3.000 -MNR NB C1B CHB 108.000 3.000 -MNR NB C1B C2B 108.000 3.000 -MNR CHB C1B C2B 117.000 3.000 -MNR C1B CHB HHB 120.000 3.000 -MNR C1B CHB C4A 120.000 3.000 -MNR HHB CHB C4A 120.000 3.000 -MNR MN NC C4C 108.000 3.000 -MNR MN NC C1C 108.000 3.000 -MNR C4C NC C1C 108.000 3.000 -MNR NC C4C C3C 108.000 3.000 -MNR NC C4C CHD 108.000 3.000 -MNR C3C C4C CHD 117.000 3.000 -MNR C4C C3C CAC 117.000 3.000 -MNR C4C C3C C2C 108.000 3.000 -MNR CAC C3C C2C 117.000 3.000 -MNR C3C CAC HAC 120.000 3.000 -MNR C3C CAC CBC 120.000 3.000 -MNR HAC CAC CBC 120.000 3.000 -MNR CAC CBC HBC2 120.000 3.000 -MNR CAC CBC HBC1 120.000 3.000 -MNR HBC2 CBC HBC1 120.000 3.000 -MNR C3C C2C CMC 126.000 3.000 -MNR C3C C2C C1C 108.000 3.000 -MNR CMC C2C C1C 126.000 3.000 -MNR C2C CMC HMC3 109.470 3.000 -MNR C2C CMC HMC2 109.470 3.000 -MNR C2C CMC HMC1 109.470 3.000 -MNR HMC3 CMC HMC2 109.470 3.000 -MNR HMC3 CMC HMC1 109.470 3.000 -MNR HMC2 CMC HMC1 109.470 3.000 -MNR NC C1C CHC 108.000 3.000 -MNR NC C1C C2C 108.000 3.000 -MNR CHC C1C C2C 117.000 3.000 -MNR C1C CHC HHC 120.000 3.000 -MNR C1C CHC C4B 120.000 3.000 -MNR HHC CHC C4B 120.000 3.000 -MNR MN NA C1A 108.000 3.000 -MNR MN NA C4A 108.000 3.000 -MNR C1A NA C4A 108.000 3.000 -MNR NA C1A CHA 108.000 3.000 -MNR NA C1A C2A 108.000 3.000 -MNR CHA C1A C2A 117.000 3.000 -MNR NA C4A C3A 108.000 3.000 -MNR NA C4A CHB 108.000 3.000 -MNR C3A C4A CHB 117.000 3.000 -MNR C4A C3A CMA 126.000 3.000 -MNR C4A C3A C2A 108.000 3.000 -MNR CMA C3A C2A 126.000 3.000 -MNR C3A CMA HMA3 109.470 3.000 -MNR C3A CMA HMA2 109.470 3.000 -MNR C3A CMA HMA1 109.470 3.000 -MNR HMA3 CMA HMA2 109.470 3.000 -MNR HMA3 CMA HMA1 109.470 3.000 -MNR HMA2 CMA HMA1 109.470 3.000 -MNR C3A C2A CAA 126.000 3.000 -MNR C3A C2A C1A 108.000 3.000 -MNR CAA C2A C1A 126.000 3.000 -MNR C2A CAA HAA1 109.470 3.000 -MNR C2A CAA HAA2 109.470 3.000 -MNR C2A CAA CBA 109.470 3.000 -MNR HAA1 CAA HAA2 107.900 3.000 -MNR HAA1 CAA CBA 109.470 3.000 -MNR HAA2 CAA CBA 109.470 3.000 -MNR CAA CBA HBA1 109.470 3.000 -MNR CAA CBA HBA2 109.470 3.000 -MNR CAA CBA CGA 109.470 3.000 -MNR HBA1 CBA HBA2 107.900 3.000 -MNR HBA1 CBA CGA 109.470 3.000 -MNR HBA2 CBA CGA 109.470 3.000 -MNR CBA CGA O1A 118.500 3.000 -MNR CBA CGA O2A 118.500 3.000 -MNR O1A CGA O2A 123.000 3.000 +MNR MN NA C1A 127.3755 5.0 +MNR MN NA C4A 127.3755 5.0 +MNR MN NB C1B 127.1020 5.0 +MNR MN NB C4B 127.1020 5.0 +MNR MN NC C1C 127.1020 5.0 +MNR MN NC C4C 127.1020 5.0 +MNR MN ND C1D 127.3755 5.0 +MNR MN ND C4D 127.3755 5.0 +MNR C1A CHA C4D 124.237 3.00 +MNR C1A CHA HHA 117.882 3.00 +MNR C4D CHA HHA 117.882 3.00 +MNR C4A CHB C1B 124.237 3.00 +MNR C4A CHB HHB 117.882 3.00 +MNR C1B CHB HHB 117.882 3.00 +MNR C4B CHC C1C 124.237 3.00 +MNR C4B CHC HHC 117.882 3.00 +MNR C1C CHC HHC 117.882 3.00 +MNR C4C CHD C1D 124.237 3.00 +MNR C4C CHD HHD 117.882 3.00 +MNR C1D CHD HHD 117.882 3.00 +MNR CHA C1A C2A 128.506 3.00 +MNR CHA C1A NA 122.751 3.00 +MNR C2A C1A NA 108.743 1.50 +MNR C1A C2A C3A 108.632 3.00 +MNR C1A C2A CAA 125.377 3.00 +MNR C3A C2A CAA 125.990 1.50 +MNR C2A C3A C4A 108.632 3.00 +MNR C2A C3A CMA 124.744 3.00 +MNR C4A C3A CMA 126.624 1.50 +MNR CHB C4A C3A 128.506 3.00 +MNR CHB C4A NA 122.751 3.00 +MNR C3A C4A NA 108.743 1.50 +MNR C3A CMA HMA1 109.572 1.50 +MNR C3A CMA HMA2 109.572 1.50 +MNR C3A CMA HMA3 109.572 1.50 +MNR HMA1 CMA HMA2 109.322 1.87 +MNR HMA1 CMA HMA3 109.322 1.87 +MNR HMA2 CMA HMA3 109.322 1.87 +MNR C2A CAA CBA 113.932 3.00 +MNR C2A CAA HAA1 109.001 1.50 +MNR C2A CAA HAA2 109.001 1.50 +MNR CBA CAA HAA1 108.631 1.50 +MNR CBA CAA HAA2 108.631 1.50 +MNR HAA1 CAA HAA2 107.419 2.31 +MNR CAA CBA CGA 114.716 3.00 +MNR CAA CBA HBA1 108.790 1.50 +MNR CAA CBA HBA2 108.790 1.50 +MNR CGA CBA HBA1 108.586 1.50 +MNR CGA CBA HBA2 108.586 1.50 +MNR HBA1 CBA HBA2 107.505 1.50 +MNR CBA CGA O1A 117.968 3.00 +MNR CBA CGA O2A 117.968 3.00 +MNR O1A CGA O2A 124.063 1.82 +MNR CHB C1B C2B 128.232 3.00 +MNR CHB C1B NB 122.477 3.00 +MNR C2B C1B NB 109.291 1.50 +MNR C1B C2B C3B 108.186 3.00 +MNR C1B C2B CMB 126.778 1.50 +MNR C3B C2B CMB 125.036 3.00 +MNR C2B C3B C4B 107.432 3.00 +MNR C2B C3B CAB 125.770 3.00 +MNR C4B C3B CAB 126.798 3.00 +MNR CHC C4B C3B 128.949 3.00 +MNR CHC C4B NB 121.757 3.00 +MNR C3B C4B NB 109.294 2.29 +MNR C2B CMB HMB1 109.572 1.50 +MNR C2B CMB HMB2 109.572 1.50 +MNR C2B CMB HMB3 109.572 1.50 +MNR HMB1 CMB HMB2 109.322 1.87 +MNR HMB1 CMB HMB3 109.322 1.87 +MNR HMB2 CMB HMB3 109.322 1.87 +MNR C3B CAB CBB 127.109 3.00 +MNR C3B CAB HAB 116.019 1.61 +MNR CBB CAB HAB 116.872 2.59 +MNR CAB CBB HBB1 119.970 1.50 +MNR CAB CBB HBB2 119.970 1.50 +MNR HBB1 CBB HBB2 120.061 1.50 +MNR CHC C1C C2C 128.232 3.00 +MNR CHC C1C NC 122.477 3.00 +MNR C2C C1C NC 109.291 1.50 +MNR C1C C2C C3C 108.186 3.00 +MNR C1C C2C CMC 126.778 1.50 +MNR C3C C2C CMC 125.036 3.00 +MNR C2C C3C C4C 107.432 3.00 +MNR C2C C3C CAC 125.770 3.00 +MNR C4C C3C CAC 126.798 3.00 +MNR CHD C4C C3C 128.949 3.00 +MNR CHD C4C NC 121.757 3.00 +MNR C3C C4C NC 109.294 2.29 +MNR C2C CMC HMC1 109.572 1.50 +MNR C2C CMC HMC2 109.572 1.50 +MNR C2C CMC HMC3 109.572 1.50 +MNR HMC1 CMC HMC2 109.322 1.87 +MNR HMC1 CMC HMC3 109.322 1.87 +MNR HMC2 CMC HMC3 109.322 1.87 +MNR C3C CAC CBC 127.109 3.00 +MNR C3C CAC HAC 116.019 1.61 +MNR CBC CAC HAC 116.872 2.59 +MNR CAC CBC HBC1 119.970 1.50 +MNR CAC CBC HBC2 119.970 1.50 +MNR HBC1 CBC HBC2 120.061 1.50 +MNR CHD C1D C2D 128.506 3.00 +MNR CHD C1D ND 122.751 3.00 +MNR C2D C1D ND 108.743 1.50 +MNR C1D C2D C3D 108.632 3.00 +MNR C1D C2D CMD 126.624 1.50 +MNR C3D C2D CMD 124.744 3.00 +MNR C2D C3D C4D 108.632 3.00 +MNR C2D C3D CAD 125.990 1.50 +MNR C4D C3D CAD 125.377 3.00 +MNR CHA C4D C3D 128.506 3.00 +MNR CHA C4D ND 122.751 3.00 +MNR C3D C4D ND 108.743 1.50 +MNR C2D CMD HMD1 109.572 1.50 +MNR C2D CMD HMD2 109.572 1.50 +MNR C2D CMD HMD3 109.572 1.50 +MNR HMD1 CMD HMD2 109.322 1.87 +MNR HMD1 CMD HMD3 109.322 1.87 +MNR HMD2 CMD HMD3 109.322 1.87 +MNR C3D CAD CBD 113.932 3.00 +MNR C3D CAD HAD1 109.001 1.50 +MNR C3D CAD HAD2 109.001 1.50 +MNR CBD CAD HAD1 108.631 1.50 +MNR CBD CAD HAD2 108.631 1.50 +MNR HAD1 CAD HAD2 107.419 2.31 +MNR CAD CBD CGD 114.716 3.00 +MNR CAD CBD HBD1 108.790 1.50 +MNR CAD CBD HBD2 108.790 1.50 +MNR CGD CBD HBD1 108.586 1.50 +MNR CGD CBD HBD2 108.586 1.50 +MNR HBD1 CBD HBD2 107.505 1.50 +MNR CBD CGD O1D 117.968 3.00 +MNR CBD CGD O2D 117.968 3.00 +MNR O1D CGD O2D 124.063 1.82 +MNR C1A NA C4A 105.249 3.00 +MNR C1B NB C4B 105.796 3.00 +MNR C1C NC C4C 105.796 3.00 +MNR C1D ND C4D 105.249 3.00 +MNR NC MN ND 90.0 5.0 +MNR NC MN NB 90.0 5.0 +MNR NC MN NA 180.0 5.0 +MNR ND MN NB 180.0 5.0 +MNR ND MN NA 90.0 5.0 +MNR NB MN NA 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -433,150 +512,180 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MNR var_1 O2D CGD CBD CAD -15.051 20.000 3 -MNR var_2 CGD CBD CAD C3D 170.367 20.000 3 -MNR var_3 CBD CAD C3D C4D -90.081 20.000 2 -MNR CONST_1 CAD C3D C2D CMD 0.000 0.000 0 -MNR var_4 C3D C2D CMD HMD1 75.325 20.000 1 -MNR CONST_2 CAD C3D C4D ND 180.000 0.000 0 -MNR var_5 C3D C4D CHA C1A 180.000 20.000 1 -MNR var_6 C4D CHA C1A NA 0.000 20.000 1 -MNR CONST_3 C3D C4D ND MN 180.000 0.000 0 -MNR CONST_4 C4D ND C1D CHD 180.000 0.000 0 -MNR CONST_5 ND C1D C2D C3D 0.000 0.000 0 -MNR var_7 ND C1D CHD C4C 0.000 20.000 1 -MNR var_8 C1D CHD C4C NC 0.000 20.000 1 -MNR var_9 C1D ND MN NC 0.000 20.000 1 -MNR var_10 C4B NB MN NC 0.000 20.000 1 -MNR CONST_6 MN NB C4B C3B 180.000 0.000 0 -MNR CONST_7 NB C4B C3B C2B 0.000 0.000 0 -MNR var_11 C4B C3B CAB CBB -175.387 20.000 1 -MNR CONST_8 C3B CAB CBB HBB1 0.009 0.000 0 -MNR CONST_9 C4B C3B C2B CMB 180.000 0.000 0 -MNR var_12 C3B C2B CMB HMB1 51.037 20.000 1 -MNR var_13 MN NB C1B CHB 0.000 20.000 1 -MNR CONST_10 NB C1B C2B C3B 0.000 0.000 0 -MNR var_14 NB C1B CHB C4A 0.000 20.000 1 -MNR var_15 C1B CHB C4A NA 0.000 20.000 1 -MNR var_16 C4C NC MN ND 0.000 20.000 1 -MNR CONST_11 MN NC C4C C3C 180.000 0.000 0 -MNR CONST_12 NC C4C C3C C2C 0.000 0.000 0 -MNR var_17 C4C C3C CAC CBC 58.537 20.000 1 -MNR CONST_13 C3C CAC CBC HBC1 -0.040 0.000 0 -MNR CONST_14 C4C C3C C2C CMC 180.000 0.000 0 -MNR var_18 C3C C2C CMC HMC1 43.659 20.000 1 -MNR CONST_15 MN NC C1C CHC 0.000 0.000 0 -MNR CONST_16 NC C1C C2C C3C 0.000 0.000 0 -MNR var_19 NC C1C CHC C4B 0.000 20.000 1 -MNR var_20 C1C CHC C4B NB 0.000 20.000 1 -MNR var_21 C1A NA MN ND 0.000 20.000 1 -MNR CONST_17 MN NA C1A CHA 0.000 0.000 0 -MNR CONST_18 NA C1A C2A C3A 0.000 0.000 0 -MNR CONST_19 MN NA C4A C3A 180.000 0.000 0 -MNR CONST_20 NA C4A C3A C2A 0.000 0.000 0 -MNR var_22 C4A C3A CMA HMA1 48.781 20.000 1 -MNR CONST_21 C4A C3A C2A CAA 180.000 0.000 0 -MNR var_23 C3A C2A CAA CBA 78.444 20.000 2 -MNR var_24 C2A CAA CBA CGA 177.361 20.000 3 -MNR var_25 CAA CBA CGA O2A -161.903 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -MNR chir_02 MN ND NB NC cross2 +MNR sp2_sp2_1 C3D C4D CHA C1A 180.000 5.0 2 +MNR sp2_sp2_2 C2A C1A CHA C4D 180.000 5.0 2 +MNR sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +MNR const_0 CHB C1B C2B CMB 0.000 0.0 1 +MNR const_1 CHB C1B NB C4B 180.000 0.0 1 +MNR const_2 CMB C2B C3B CAB 0.000 0.0 1 +MNR sp2_sp3_2 C1B C2B CMB HMB1 150.000 20.0 6 +MNR const_3 CAB C3B C4B CHC 0.000 0.0 1 +MNR sp2_sp2_3 C2B C3B CAB CBB 180.000 5.0 2 +MNR const_4 CHC C4B NB C1B 180.000 0.0 1 +MNR sp2_sp2_4 C3B CAB CBB HBB1 180.000 5.0 2 +MNR sp2_sp2_5 C2B C1B CHB C4A 180.000 5.0 2 +MNR sp2_sp2_6 C3A C4A CHB C1B 180.000 5.0 2 +MNR const_5 CHC C1C C2C CMC 0.000 0.0 1 +MNR const_6 CHC C1C NC C4C 180.000 0.0 1 +MNR const_7 CMC C2C C3C CAC 0.000 0.0 1 +MNR sp2_sp3_3 C1C C2C CMC HMC1 150.000 20.0 6 +MNR const_8 CAC C3C C4C CHD 0.000 0.0 1 +MNR sp2_sp2_7 C2C C3C CAC CBC 180.000 5.0 2 +MNR const_9 CHD C4C NC C1C 180.000 0.0 1 +MNR sp2_sp2_8 C3C CAC CBC HBC1 180.000 5.0 2 +MNR const_10 CHD C1D C2D CMD 0.000 0.0 1 +MNR const_11 CHD C1D ND C4D 180.000 0.0 1 +MNR const_12 CMD C2D C3D CAD 0.000 0.0 1 +MNR sp2_sp3_4 C1D C2D CMD HMD1 150.000 20.0 6 +MNR sp2_sp2_9 C3B C4B CHC C1C 180.000 5.0 2 +MNR sp2_sp2_10 C2C C1C CHC C4B 180.000 5.0 2 +MNR const_13 CAD C3D C4D CHA 0.000 0.0 1 +MNR sp2_sp3_5 C2D C3D CAD CBD -90.000 20.0 6 +MNR const_14 CHA C4D ND C1D 180.000 0.0 1 +MNR sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 +MNR sp2_sp3_6 O1D CGD CBD CAD 120.000 20.0 6 +MNR sp2_sp2_11 C3C C4C CHD C1D 180.000 5.0 2 +MNR sp2_sp2_12 C2D C1D CHD C4C 180.000 5.0 2 +MNR const_15 CHA C1A NA C4A 180.000 0.0 1 +MNR const_16 CHA C1A C2A CAA 0.000 0.0 1 +MNR const_17 CAA C2A C3A CMA 0.000 0.0 1 +MNR sp2_sp3_7 C1A C2A CAA CBA -90.000 20.0 6 +MNR const_18 CMA C3A C4A CHB 0.000 0.0 1 +MNR sp2_sp3_8 C2A C3A CMA HMA1 150.000 20.0 6 +MNR const_19 CHB C4A NA C1A 180.000 0.0 1 +MNR sp3_sp3_2 C2A CAA CBA CGA 180.000 10.0 3 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -MNR plan-1 CHA 0.020 -MNR plan-1 C1A 0.020 -MNR plan-1 C4D 0.020 -MNR plan-1 HHA 0.020 -MNR plan-2 CHB 0.020 -MNR plan-2 C4A 0.020 -MNR plan-2 C1B 0.020 -MNR plan-2 HHB 0.020 -MNR plan-3 CHC 0.020 -MNR plan-3 C4B 0.020 -MNR plan-3 C1C 0.020 -MNR plan-3 HHC 0.020 -MNR plan-4 CHD 0.020 -MNR plan-4 C4C 0.020 -MNR plan-4 C1D 0.020 -MNR plan-4 HHD 0.020 -MNR plan-5 C1A 0.020 -MNR plan-5 CHA 0.020 -MNR plan-5 C2A 0.020 -MNR plan-5 NA 0.020 -MNR plan-5 C3A 0.020 -MNR plan-5 C4A 0.020 -MNR plan-5 CAA 0.020 -MNR plan-5 CMA 0.020 -MNR plan-5 CHB 0.020 -MNR plan-5 MN 0.020 -MNR plan-5 HHA 0.020 -MNR plan-5 HHB 0.020 -MNR plan-6 CGA 0.020 -MNR plan-6 CBA 0.020 -MNR plan-6 O1A 0.020 -MNR plan-6 O2A 0.020 -MNR plan-7 C1B 0.020 -MNR plan-7 CHB 0.020 -MNR plan-7 C2B 0.020 -MNR plan-7 NB 0.020 -MNR plan-7 C3B 0.020 -MNR plan-7 C4B 0.020 -MNR plan-7 CMB 0.020 -MNR plan-7 CAB 0.020 -MNR plan-7 CHC 0.020 -MNR plan-7 HHB 0.020 -MNR plan-7 HAB 0.020 -MNR plan-7 HHC 0.020 -MNR plan-8 CAB 0.020 -MNR plan-8 C3B 0.020 -MNR plan-8 CBB 0.020 -MNR plan-8 HAB 0.020 -MNR plan-8 HBB1 0.020 -MNR plan-8 HBB2 0.020 -MNR plan-9 C1C 0.020 -MNR plan-9 CHC 0.020 -MNR plan-9 C2C 0.020 -MNR plan-9 NC 0.020 -MNR plan-9 C3C 0.020 -MNR plan-9 C4C 0.020 -MNR plan-9 CMC 0.020 -MNR plan-9 CAC 0.020 -MNR plan-9 CHD 0.020 -MNR plan-9 MN 0.020 -MNR plan-9 HHC 0.020 -MNR plan-9 HAC 0.020 -MNR plan-9 HHD 0.020 -MNR plan-10 CAC 0.020 -MNR plan-10 C3C 0.020 -MNR plan-10 CBC 0.020 -MNR plan-10 HAC 0.020 -MNR plan-10 HBC1 0.020 -MNR plan-10 HBC2 0.020 -MNR plan-11 C1D 0.020 -MNR plan-11 CHD 0.020 -MNR plan-11 C2D 0.020 -MNR plan-11 ND 0.020 -MNR plan-11 C3D 0.020 -MNR plan-11 C4D 0.020 -MNR plan-11 CMD 0.020 -MNR plan-11 CAD 0.020 -MNR plan-11 CHA 0.020 -MNR plan-11 MN 0.020 -MNR plan-11 HHD 0.020 -MNR plan-11 HHA 0.020 -MNR plan-12 CGD 0.020 -MNR plan-12 CBD 0.020 -MNR plan-12 O1D 0.020 -MNR plan-12 O2D 0.020 +MNR plan-15 MN 0.060 +MNR plan-15 NA 0.060 +MNR plan-15 C1A 0.060 +MNR plan-15 C4A 0.060 +MNR plan-16 MN 0.060 +MNR plan-16 NB 0.060 +MNR plan-16 C1B 0.060 +MNR plan-16 C4B 0.060 +MNR plan-17 MN 0.060 +MNR plan-17 NC 0.060 +MNR plan-17 C1C 0.060 +MNR plan-17 C4C 0.060 +MNR plan-18 MN 0.060 +MNR plan-18 ND 0.060 +MNR plan-18 C1D 0.060 +MNR plan-18 C4D 0.060 +MNR plan-1 C1B 0.020 +MNR plan-1 C2B 0.020 +MNR plan-1 C3B 0.020 +MNR plan-1 C4B 0.020 +MNR plan-1 CAB 0.020 +MNR plan-1 CHB 0.020 +MNR plan-1 CHC 0.020 +MNR plan-1 CMB 0.020 +MNR plan-1 NB 0.020 +MNR plan-2 C1C 0.020 +MNR plan-2 C2C 0.020 +MNR plan-2 C3C 0.020 +MNR plan-2 C4C 0.020 +MNR plan-2 CAC 0.020 +MNR plan-2 CHC 0.020 +MNR plan-2 CHD 0.020 +MNR plan-2 CMC 0.020 +MNR plan-2 NC 0.020 +MNR plan-3 C1D 0.020 +MNR plan-3 C2D 0.020 +MNR plan-3 C3D 0.020 +MNR plan-3 C4D 0.020 +MNR plan-3 CAD 0.020 +MNR plan-3 CHA 0.020 +MNR plan-3 CHD 0.020 +MNR plan-3 CMD 0.020 +MNR plan-3 ND 0.020 +MNR plan-4 C1A 0.020 +MNR plan-4 C2A 0.020 +MNR plan-4 C3A 0.020 +MNR plan-4 C4A 0.020 +MNR plan-4 CAA 0.020 +MNR plan-4 CHA 0.020 +MNR plan-4 CHB 0.020 +MNR plan-4 CMA 0.020 +MNR plan-4 NA 0.020 +MNR plan-5 C1A 0.020 +MNR plan-5 C4D 0.020 +MNR plan-5 CHA 0.020 +MNR plan-5 HHA 0.020 +MNR plan-6 C1B 0.020 +MNR plan-6 C4A 0.020 +MNR plan-6 CHB 0.020 +MNR plan-6 HHB 0.020 +MNR plan-7 C1C 0.020 +MNR plan-7 C4B 0.020 +MNR plan-7 CHC 0.020 +MNR plan-7 HHC 0.020 +MNR plan-8 C1D 0.020 +MNR plan-8 C4C 0.020 +MNR plan-8 CHD 0.020 +MNR plan-8 HHD 0.020 +MNR plan-9 CBA 0.020 +MNR plan-9 CGA 0.020 +MNR plan-9 O1A 0.020 +MNR plan-9 O2A 0.020 +MNR plan-10 C3B 0.020 +MNR plan-10 CAB 0.020 +MNR plan-10 CBB 0.020 +MNR plan-10 HAB 0.020 +MNR plan-11 CAB 0.020 +MNR plan-11 CBB 0.020 +MNR plan-11 HBB1 0.020 +MNR plan-11 HBB2 0.020 +MNR plan-12 C3C 0.020 +MNR plan-12 CAC 0.020 +MNR plan-12 CBC 0.020 +MNR plan-12 HAC 0.020 +MNR plan-13 CAC 0.020 +MNR plan-13 CBC 0.020 +MNR plan-13 HBC1 0.020 +MNR plan-13 HBC2 0.020 +MNR plan-14 CBD 0.020 +MNR plan-14 CGD 0.020 +MNR plan-14 O1D 0.020 +MNR plan-14 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MNR ring-1 C1B YES +MNR ring-1 C2B YES +MNR ring-1 C3B YES +MNR ring-1 C4B YES +MNR ring-1 NB YES +MNR ring-2 C1C YES +MNR ring-2 C2C YES +MNR ring-2 C3C YES +MNR ring-2 C4C YES +MNR ring-2 NC YES +MNR ring-3 C1D YES +MNR ring-3 C2D YES +MNR ring-3 C3D YES +MNR ring-3 C4D YES +MNR ring-3 ND YES +MNR ring-4 C1A YES +MNR ring-4 C2A YES +MNR ring-4 C3A YES +MNR ring-4 C4A YES +MNR ring-4 NA YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MNR acedrg 311 'dictionary generator' +MNR 'acedrg_database' 12 'data source' +MNR rdkit 2019.09.1 'Chemoinformatics tool' +MNR servalcat 0.4.93 'optimization tool' +MNR metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MNW.cif b/m/MNW.cif new file mode 100644 index 000000000..845cab8bb --- /dev/null +++ b/m/MNW.cif @@ -0,0 +1,216 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +MNW MNW 8,8,8,8-tetrakis($l^{1}-oxidanyl)-2-methyl-3,7,9-trioxa-8$l^{6}-vanadabicyclo[4.3.0]nona-1,5-diene NON-POLYMER 22 13 . + +data_comp_MNW +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +MNW V1 V1 V V 6.00 -2.550 -12.880 19.134 +MNW O1 O1 O O -1 -1.770 -13.707 17.967 +MNW O2 O2 O O -1 -3.106 -11.791 18.053 +MNW O10 O10 O O -1 -3.699 -14.031 19.267 +MNW O11 O11 O O -1 -3.104 -12.037 20.415 +MNW O3 O3 O OC -1 -0.899 -11.800 19.176 +MNW O4 O4 O OC -1 -1.486 -14.003 20.346 +MNW C3 C3 C CR6 0 -0.150 -12.150 20.115 +MNW C4 C4 C CR6 0 -0.487 -13.390 20.767 +MNW C5 C5 C CR16 0 0.346 -13.821 21.847 +MNW C6 C6 C CR16 0 1.422 -13.039 22.210 +MNW O7 O7 O O 1 1.726 -11.879 21.589 +MNW C8 C8 C CR6 0 0.954 -11.433 20.554 +MNW C9 C9 C CH3 0 1.395 -10.147 19.959 +MNW H3 H3 H H 0 -2.290 -13.938 17.313 +MNW H4 H4 H H 0 -3.969 -11.779 17.986 +MNW H2 H2 H H 0 -4.494 -13.754 19.064 +MNW H10 H10 H H 0 -3.947 -11.847 20.353 +MNW H5 H5 H H 0 0.168 -14.621 22.304 +MNW H1 H1 H H 0 2.005 -13.283 22.920 +MNW H7 H7 H H 0 1.875 -9.624 20.614 +MNW H8 H8 H H 0 0.632 -9.637 19.657 +MNW H9 H9 H H 0 1.976 -10.311 19.205 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MNW O1 O(H) +MNW O2 O(H) +MNW O10 O(H) +MNW O11 O(H) +MNW O3 O(C[6a]C[6a]2) +MNW O4 O(C[6a]C[6a]2) +MNW C3 C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(O){1|C<3>,1|H<1>} +MNW C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|C<4>,1|H<1>,1|O<2>} +MNW C5 C[6a](C[6a]C[6a]O)(C[6a]O[6a]H)(H){1|C<3>,1|O<1>} +MNW C6 C[6a](C[6a]C[6a]H)(O[6a]C[6a])(H){1|C<3>,1|C<4>,1|O<1>} +MNW O7 O[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|O<1>} +MNW C8 C[6a](C[6a]C[6a]O)(O[6a]C[6a])(CH3){1|C<3>,1|H<1>,1|O<1>} +MNW C9 C(C[6a]C[6a]O[6a])(H)3 +MNW H3 H(O) +MNW H4 H(O) +MNW H2 H(O) +MNW H10 H(O) +MNW H5 H(C[6a]C[6a]2) +MNW H1 H(C[6a]C[6a]O[6a]) +MNW H7 H(CC[6a]HH) +MNW H8 H(CC[6a]HH) +MNW H9 H(CC[6a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +MNW O1 V1 SINGLE n 1.62 0.03 1.62 0.03 +MNW O2 V1 SINGLE n 1.62 0.03 1.62 0.03 +MNW V1 O3 SINGLE n 1.94 0.15 1.94 0.15 +MNW V1 O10 SINGLE n 1.62 0.03 1.62 0.03 +MNW V1 O4 SINGLE n 1.94 0.15 1.94 0.15 +MNW V1 O11 SINGLE n 1.62 0.03 1.62 0.03 +MNW O3 C3 SINGLE n 1.249 0.0200 1.249 0.0200 +MNW C8 C9 SINGLE n 1.484 0.0100 1.484 0.0100 +MNW C3 C8 DOUBLE y 1.382 0.0147 1.382 0.0147 +MNW C3 C4 SINGLE y 1.443 0.0200 1.443 0.0200 +MNW O4 C4 SINGLE n 1.245 0.0100 1.245 0.0100 +MNW O7 C8 SINGLE y 1.363 0.0100 1.363 0.0100 +MNW C4 C5 DOUBLE y 1.435 0.0112 1.435 0.0112 +MNW C6 O7 DOUBLE y 1.349 0.0100 1.349 0.0100 +MNW C5 C6 SINGLE y 1.381 0.0107 1.381 0.0107 +MNW O1 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +MNW O2 H4 SINGLE n 0.972 0.0180 0.866 0.0200 +MNW O10 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +MNW O11 H10 SINGLE n 0.972 0.0180 0.866 0.0200 +MNW C5 H5 SINGLE n 1.085 0.0150 0.938 0.0200 +MNW C6 H1 SINGLE n 1.085 0.0150 0.951 0.0200 +MNW C9 H7 SINGLE n 1.092 0.0100 0.966 0.0200 +MNW C9 H8 SINGLE n 1.092 0.0100 0.966 0.0200 +MNW C9 H9 SINGLE n 1.092 0.0100 0.966 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +MNW V1 O1 H3 109.47 5.0 +MNW V1 O2 H4 109.47 5.0 +MNW V1 O3 C3 109.47 5.0 +MNW V1 O10 H2 109.47 5.0 +MNW V1 O4 C4 109.47 5.0 +MNW V1 O11 H10 109.47 5.0 +MNW O3 C3 C8 124.820 2.59 +MNW O3 C3 C4 116.111 1.50 +MNW C8 C3 C4 119.069 1.50 +MNW C3 C4 O4 116.614 1.50 +MNW C3 C4 C5 118.759 1.50 +MNW O4 C4 C5 124.627 1.50 +MNW C4 C5 C6 120.019 1.50 +MNW C4 C5 H5 120.324 1.50 +MNW C6 C5 H5 119.657 1.50 +MNW O7 C6 C5 123.198 1.50 +MNW O7 C6 H1 115.021 3.00 +MNW C5 C6 H1 121.781 3.00 +MNW C8 O7 C6 118.736 1.50 +MNW C9 C8 C3 124.592 2.30 +MNW C9 C8 O7 115.188 1.50 +MNW C3 C8 O7 120.220 1.50 +MNW C8 C9 H7 110.662 2.80 +MNW C8 C9 H8 110.662 2.80 +MNW C8 C9 H9 110.662 2.80 +MNW H7 C9 H8 109.222 2.84 +MNW H7 C9 H9 109.222 2.84 +MNW H8 C9 H9 109.222 2.84 +MNW O1 V1 O2 89.65 7.99 +MNW O1 V1 O10 89.65 7.99 +MNW O1 V1 O11 167.61 8.93 +MNW O1 V1 O3 89.65 7.99 +MNW O1 V1 O4 89.65 7.99 +MNW O2 V1 O10 89.65 7.99 +MNW O2 V1 O11 89.65 7.99 +MNW O2 V1 O3 89.65 7.99 +MNW O2 V1 O4 168.53 10.06 +MNW O10 V1 O11 89.65 7.99 +MNW O10 V1 O3 168.53 10.06 +MNW O10 V1 O4 89.65 7.99 +MNW O11 V1 O3 89.65 7.99 +MNW O11 V1 O4 89.65 7.99 +MNW O3 V1 O4 89.65 7.99 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +MNW const_0 C9 C8 O7 C6 180.000 0.0 1 +MNW sp2_sp3_1 C3 C8 C9 H7 150.000 20.0 6 +MNW const_1 O3 C3 C8 C9 0.000 0.0 1 +MNW const_2 O3 C3 C4 O4 0.000 0.0 1 +MNW const_3 O4 C4 C5 C6 180.000 0.0 1 +MNW const_4 C4 C5 C6 O7 0.000 0.0 1 +MNW const_5 C5 C6 O7 C8 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +MNW plan-1 C3 0.020 +MNW plan-1 C4 0.020 +MNW plan-1 C5 0.020 +MNW plan-1 C6 0.020 +MNW plan-1 C8 0.020 +MNW plan-1 C9 0.020 +MNW plan-1 H1 0.020 +MNW plan-1 H5 0.020 +MNW plan-1 O3 0.020 +MNW plan-1 O4 0.020 +MNW plan-1 O7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MNW ring-1 C3 YES +MNW ring-1 C4 YES +MNW ring-1 C5 YES +MNW ring-1 C6 YES +MNW ring-1 O7 YES +MNW ring-1 C8 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MNW acedrg 311 'dictionary generator' +MNW 'acedrg_database' 12 'data source' +MNW rdkit 2019.09.1 'Chemoinformatics tool' +MNW servalcat 0.4.93 'optimization tool' +MNW metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MO7.cif b/m/MO7.cif index 8567d1b0f..ac9ab9093 100644 --- a/m/MO7.cif +++ b/m/MO7.cif @@ -7,99 +7,50 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MO7 MO7 'HEPTAMOLYBDATE ' NON-POLYMER 31 31 . +MO7 MO7 "bis(mu4-oxo)-bis(mu3-oxo)-octakis(mu2-oxo)-dodecaoxo-heptamolybdenum (VI)" NON-POLYMER 24 0 . data_comp_MO7 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MO7 O24 O O -2.000 0.000 0.000 0.000 -MO7 MO7 MO MO 6.000 1.420 -0.087 1.010 -MO7 O5 O O -2.000 2.454 -1.595 -0.141 -MO7 O23 O O -2.000 1.180 1.260 2.142 -MO7 O17 O O -2.000 3.234 -0.639 2.227 -MO7 MO1 MO MO 6.000 4.274 -1.821 1.157 -MO7 O20 O O2 -2.000 0.848 -1.478 2.183 -MO7 MO6 MO MO 6.000 2.116 -1.897 3.618 -MO7 O21 O O -2.000 1.245 -3.047 4.374 -MO7 O22 O O -2.000 1.803 -0.446 4.556 -MO7 O18 O O2 -2.000 3.859 -2.169 4.525 -MO7 MO2 MO MO 6.000 4.623 -3.748 3.802 -MO7 O8 O O -2.000 6.234 -3.668 4.509 -MO7 O6 O O -2.000 3.834 -4.813 4.762 -MO7 O4 O O2 -2.000 5.656 -2.210 2.242 -MO7 O2 O O -2.000 3.173 -3.208 2.290 -MO7 O19 O O2 -2.000 2.653 0.884 -0.048 -MO7 MO5 MO MO 6.000 3.181 -0.184 -1.547 -MO7 O1 O O2 -2.000 4.912 -0.744 0.134 -MO7 O15 O O -2.000 1.843 0.102 -2.612 -MO7 O16 O O -2.000 4.420 0.825 -2.205 -MO7 O12 O O2 -2.000 3.773 -1.868 -2.257 -MO7 MO4 MO MO 6.000 2.666 -3.236 -1.475 -MO7 O9 O O2 -2.000 1.965 -4.383 -0.045 -MO7 O13 O O -2.000 3.495 -4.512 -2.357 -MO7 O14 O O -2.000 1.142 -3.000 -2.349 -MO7 O3 O O -2.000 4.335 -3.394 0.064 -MO7 MO3 MO MO 6.000 3.353 -5.045 1.201 -MO7 O7 O O2 -2.000 4.982 -4.916 2.373 -MO7 O10 O O -2.000 2.324 -5.970 2.222 -MO7 O11 O O -2.000 4.058 -6.249 0.191 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -MO7 O24 n/a MO7 START -MO7 MO7 O24 O19 . -MO7 O5 MO7 . . -MO7 O23 MO7 . . -MO7 O17 MO7 MO1 . -MO7 MO1 O17 . . -MO7 O20 MO7 MO6 . -MO7 MO6 O20 O2 . -MO7 O21 MO6 . . -MO7 O22 MO6 . . -MO7 O18 MO6 MO2 . -MO7 MO2 O18 O4 . -MO7 O8 MO2 . . -MO7 O6 MO2 . . -MO7 O4 MO2 . . -MO7 O2 MO6 . . -MO7 O19 MO7 MO5 . -MO7 MO5 O19 O12 . -MO7 O1 MO5 . . -MO7 O15 MO5 . . -MO7 O16 MO5 . . -MO7 O12 MO5 MO4 . -MO7 MO4 O12 O3 . -MO7 O9 MO4 . . -MO7 O13 MO4 . . -MO7 O14 MO4 . . -MO7 O3 MO4 MO3 . -MO7 MO3 O3 O11 . -MO7 O7 MO3 . . -MO7 O10 MO3 . . -MO7 O11 MO3 . END -MO7 MO1 O1 . ADD -MO7 MO1 O2 . ADD -MO7 MO1 O3 . ADD -MO7 MO1 O4 . ADD -MO7 MO1 O5 . ADD -MO7 O2 MO2 . ADD -MO7 O2 MO3 . ADD -MO7 O5 MO4 . ADD -MO7 O5 MO5 . ADD -MO7 MO2 O7 . ADD -MO7 MO3 O9 . ADD -MO7 O17 MO6 . ADD +MO7 MO1 MO1 MO MO 0.00 5.053 58.604 84.625 +MO7 O1 O1 O O -2.00 5.899 60.075 84.733 +MO7 O2 O2 O O -2.00 3.997 57.282 84.788 +MO7 O3 O3 O O -2.00 6.145 57.719 85.582 +MO7 O4 O4 O O -2.00 4.323 59.339 85.973 +MO7 O5 O5 O O -2.00 6.039 58.142 83.319 +MO7 MO2 MO2 MO MO 0.00 3.247 58.031 86.118 +MO7 O6 O6 O O -1 2.068 56.904 86.597 +MO7 O7 O7 O O -2.00 4.334 57.129 87.065 +MO7 O8 O8 O O -2.00 2.734 59.069 87.363 +MO7 MO3 MO3 MO MO 0.00 5.093 56.392 85.734 +MO7 O9 O9 O O -2.00 6.150 55.874 84.507 +MO7 O10 O10 O O -1 4.162 54.986 85.522 +MO7 O11 O11 O O -2.00 6.032 55.704 86.974 +MO7 MO4 MO4 MO MO 0.00 7.124 57.248 84.275 +MO7 O12 O12 O O -2.00 7.984 58.710 84.391 +MO7 O13 O13 O O -2.00 8.363 56.702 85.303 +MO7 O14 O14 O O -1 7.799 56.567 82.871 +MO7 MO5 MO5 MO MO 0.00 6.897 59.605 83.439 +MO7 O15 O15 O O -2.00 8.000 59.510 82.149 +MO7 O16 O16 O O -1 7.538 61.122 83.857 +MO7 O17 O17 O O -2.00 3.938 59.191 83.483 +MO7 O18 O18 O O -2.00 2.142 58.613 84.965 +MO7 O19 O19 O O -2.00 5.789 60.184 82.287 +MO7 MO6 MO6 MO MO 0.00 2.890 57.861 83.636 +MO7 MO7 MO7 MO MO 0.00 4.923 58.725 82.177 +MO7 O20 O20 O O -2.00 3.792 57.458 82.252 +MO7 O21 O21 O O -1 2.123 56.344 83.612 +MO7 O22 O22 O O -2.00 1.655 58.648 82.772 +MO7 O23 O23 O O -2.00 3.985 59.651 81.103 +MO7 O24 O24 O O -1 5.725 57.926 80.909 loop_ _chem_comp_bond.comp_id @@ -110,48 +61,59 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MO7 MO1 O1 single 1.960 0.020 1.960 0.020 -MO7 MO1 O2 single 1.865 0.020 1.865 0.020 -MO7 MO1 O3 single 1.865 0.020 1.865 0.020 -MO7 MO1 O4 single 1.960 0.020 1.960 0.020 -MO7 MO1 O5 single 1.865 0.020 1.865 0.020 -MO7 MO1 O17 single 1.865 0.020 1.865 0.020 -MO7 O1 MO5 single 1.960 0.020 1.960 0.020 -MO7 O2 MO2 single 1.865 0.020 1.865 0.020 -MO7 O2 MO3 single 1.865 0.020 1.865 0.020 -MO7 O2 MO6 single 1.865 0.020 1.865 0.020 -MO7 MO3 O3 single 1.865 0.020 1.865 0.020 -MO7 O3 MO4 single 1.865 0.020 1.865 0.020 -MO7 O4 MO2 single 1.960 0.020 1.960 0.020 -MO7 O5 MO4 single 1.865 0.020 1.865 0.020 -MO7 O5 MO5 single 1.865 0.020 1.865 0.020 -MO7 O5 MO7 single 1.865 0.020 1.865 0.020 -MO7 O6 MO2 single 1.865 0.020 1.865 0.020 -MO7 MO2 O7 single 1.960 0.020 1.960 0.020 -MO7 O8 MO2 single 1.865 0.020 1.865 0.020 -MO7 MO2 O18 single 1.960 0.020 1.960 0.020 -MO7 O7 MO3 single 1.960 0.020 1.960 0.020 -MO7 MO3 O9 single 1.960 0.020 1.960 0.020 -MO7 O10 MO3 single 1.865 0.020 1.865 0.020 -MO7 O11 MO3 single 1.865 0.020 1.865 0.020 -MO7 O9 MO4 single 1.960 0.020 1.960 0.020 -MO7 MO4 O12 single 1.960 0.020 1.960 0.020 -MO7 O13 MO4 single 1.865 0.020 1.865 0.020 -MO7 O14 MO4 single 1.865 0.020 1.865 0.020 -MO7 O12 MO5 single 1.960 0.020 1.960 0.020 -MO7 O15 MO5 single 1.865 0.020 1.865 0.020 -MO7 O16 MO5 single 1.865 0.020 1.865 0.020 -MO7 MO5 O19 single 1.960 0.020 1.960 0.020 -MO7 O17 MO6 single 1.865 0.020 1.865 0.020 -MO7 O17 MO7 single 1.865 0.020 1.865 0.020 -MO7 O18 MO6 single 1.960 0.020 1.960 0.020 -MO7 O19 MO7 single 1.960 0.020 1.960 0.020 -MO7 MO6 O20 single 1.960 0.020 1.960 0.020 -MO7 O21 MO6 single 1.865 0.020 1.865 0.020 -MO7 O22 MO6 single 1.865 0.020 1.865 0.020 -MO7 O20 MO7 single 1.960 0.020 1.960 0.020 -MO7 O23 MO7 single 1.865 0.020 1.865 0.020 -MO7 MO7 O24 single 1.865 0.020 1.865 0.020 +MO7 MO1 O1 SING 1.7 0.02 1.7 0.02 +MO7 MO1 O2 SING 1.7 0.02 1.7 0.02 +MO7 MO1 O3 SING 1.7 0.02 1.7 0.02 +MO7 MO1 O4 SING 1.7 0.02 1.7 0.02 +MO7 MO1 O5 SING 1.7 0.02 1.7 0.02 +MO7 MO1 O17 SING 1.7 0.02 1.7 0.02 +MO7 O1 MO5 SING 1.7 0.02 1.7 0.02 +MO7 O2 MO2 SING 1.7 0.02 1.7 0.02 +MO7 O2 MO3 SING 1.7 0.02 1.7 0.02 +MO7 O2 MO6 SING 1.7 0.02 1.7 0.02 +MO7 O3 MO3 SING 1.7 0.02 1.7 0.02 +MO7 O3 MO4 SING 1.7 0.02 1.7 0.02 +MO7 O4 MO2 SING 1.7 0.02 1.7 0.02 +MO7 O5 MO4 SING 1.7 0.02 1.7 0.02 +MO7 O5 MO5 SING 1.7 0.02 1.7 0.02 +MO7 O5 MO7 SING 1.7 0.02 1.7 0.02 +MO7 MO2 O6 SING 1.7 0.02 1.7 0.02 +MO7 MO2 O7 SING 1.7 0.02 1.7 0.02 +MO7 MO2 O8 DOUB 1.7 0.02 1.7 0.02 +MO7 MO2 O18 SING 1.7 0.02 1.7 0.02 +MO7 O7 MO3 SING 1.7 0.02 1.7 0.02 +MO7 MO3 O9 SING 1.7 0.02 1.7 0.02 +MO7 MO3 O10 SING 1.7 0.02 1.7 0.02 +MO7 MO3 O11 DOUB 1.7 0.02 1.7 0.02 +MO7 O9 MO4 SING 1.7 0.02 1.7 0.02 +MO7 MO4 O12 SING 1.7 0.02 1.7 0.02 +MO7 MO4 O13 DOUB 1.7 0.02 1.7 0.02 +MO7 MO4 O14 SING 1.7 0.02 1.7 0.02 +MO7 O12 MO5 SING 1.7 0.02 1.7 0.02 +MO7 MO5 O15 DOUB 1.7 0.02 1.7 0.02 +MO7 MO5 O16 SING 1.7 0.02 1.7 0.02 +MO7 MO5 O19 SING 1.7 0.02 1.7 0.02 +MO7 O17 MO6 SING 1.7 0.02 1.7 0.02 +MO7 O17 MO7 SING 1.7 0.02 1.7 0.02 +MO7 O18 MO6 SING 1.7 0.02 1.7 0.02 +MO7 O19 MO7 SING 1.7 0.02 1.7 0.02 +MO7 MO6 O20 SING 1.7 0.02 1.7 0.02 +MO7 MO6 O21 SING 1.7 0.02 1.7 0.02 +MO7 MO6 O22 DOUB 1.7 0.02 1.7 0.02 +MO7 MO7 O20 SING 1.7 0.02 1.7 0.02 +MO7 MO7 O23 DOUB 1.7 0.02 1.7 0.02 +MO7 MO7 O24 SING 1.7 0.02 1.7 0.02 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MO7 acedrg 311 'dictionary generator' +MO7 'acedrg_database' 12 'data source' +MO7 rdkit 2019.09.1 'Chemoinformatics tool' +MO7 metalCoord 0.1.63 'metal coordination analysis' +MO7 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -160,200 +122,108 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MO7 O24 MO7 O5 90.000 3.000 -MO7 O24 MO7 O17 180.000 3.000 -MO7 O24 MO7 O23 90.000 3.000 -MO7 O24 MO7 O20 90.000 3.000 -MO7 O24 MO7 O19 90.000 3.000 -MO7 O5 MO7 O17 90.000 3.000 -MO7 O5 MO7 O23 144.000 3.000 -MO7 O17 MO7 O23 90.000 3.000 -MO7 O5 MO7 O20 72.000 3.000 -MO7 O17 MO7 O20 90.000 3.000 -MO7 O23 MO7 O20 144.000 3.000 -MO7 O5 MO7 O19 72.000 3.000 -MO7 O17 MO7 O19 90.000 3.000 -MO7 O23 MO7 O19 72.000 3.000 -MO7 O20 MO7 O19 144.000 3.000 -MO7 MO7 O5 MO1 120.000 3.000 -MO7 MO7 O5 MO4 120.000 3.000 -MO7 MO7 O5 MO5 120.000 3.000 -MO7 MO1 O5 MO4 120.000 3.000 -MO7 MO1 O5 MO5 120.000 3.000 -MO7 MO4 O5 MO5 120.000 3.000 -MO7 MO7 O17 MO1 120.000 3.000 -MO7 MO7 O17 MO6 120.000 3.000 -MO7 MO1 O17 MO6 120.000 3.000 -MO7 O17 MO1 O1 90.000 3.000 -MO7 O17 MO1 O2 90.000 3.000 -MO7 O17 MO1 O3 180.000 3.000 -MO7 O17 MO1 O4 90.000 3.000 -MO7 O17 MO1 O5 90.000 3.000 -MO7 O1 MO1 O2 180.000 3.000 -MO7 O1 MO1 O3 90.000 3.000 -MO7 O2 MO1 O3 90.000 3.000 -MO7 O1 MO1 O4 90.000 3.000 -MO7 O2 MO1 O4 90.000 3.000 -MO7 O3 MO1 O4 90.000 3.000 -MO7 O1 MO1 O5 90.000 3.000 -MO7 O2 MO1 O5 90.000 3.000 -MO7 O3 MO1 O5 90.000 3.000 -MO7 O4 MO1 O5 180.000 3.000 -MO7 MO7 O20 MO6 120.000 3.000 -MO7 O20 MO6 O18 144.000 3.000 -MO7 O20 MO6 O21 90.000 3.000 -MO7 O20 MO6 O22 144.000 3.000 -MO7 O20 MO6 O2 72.000 3.000 -MO7 O20 MO6 O17 90.000 3.000 -MO7 O18 MO6 O21 90.000 3.000 -MO7 O18 MO6 O22 72.000 3.000 -MO7 O21 MO6 O22 90.000 3.000 -MO7 O18 MO6 O2 72.000 3.000 -MO7 O21 MO6 O2 90.000 3.000 -MO7 O22 MO6 O2 144.000 3.000 -MO7 O18 MO6 O17 90.000 3.000 -MO7 O21 MO6 O17 180.000 3.000 -MO7 O22 MO6 O17 90.000 3.000 -MO7 O2 MO6 O17 90.000 3.000 -MO7 MO6 O18 MO2 120.000 3.000 -MO7 O18 MO2 O8 144.000 3.000 -MO7 O18 MO2 O6 90.000 3.000 -MO7 O18 MO2 O4 90.000 3.000 -MO7 O18 MO2 O2 72.000 3.000 -MO7 O18 MO2 O7 144.000 3.000 -MO7 O8 MO2 O6 90.000 3.000 -MO7 O8 MO2 O4 90.000 3.000 -MO7 O6 MO2 O4 180.000 3.000 -MO7 O2 MO2 O7 72.000 3.000 -MO7 O8 MO2 O2 144.000 3.000 -MO7 O6 MO2 O2 90.000 3.000 -MO7 O4 MO2 O2 90.000 3.000 -MO7 O8 MO2 O7 72.000 3.000 -MO7 O6 MO2 O7 90.000 3.000 -MO7 O4 MO2 O7 90.000 3.000 -MO7 MO2 O4 MO1 120.000 3.000 -MO7 MO6 O2 MO1 120.000 3.000 -MO7 MO6 O2 MO2 120.000 3.000 -MO7 MO6 O2 MO3 120.000 3.000 -MO7 MO1 O2 MO2 120.000 3.000 -MO7 MO1 O2 MO3 120.000 3.000 -MO7 MO2 O2 MO3 120.000 3.000 -MO7 MO7 O19 MO5 120.000 3.000 -MO7 O19 MO5 O1 90.000 3.000 -MO7 O19 MO5 O15 90.000 3.000 -MO7 O19 MO5 O16 72.000 3.000 -MO7 O19 MO5 O12 144.000 3.000 -MO7 O19 MO5 O5 72.000 3.000 -MO7 O1 MO5 O15 180.000 3.000 -MO7 O1 MO5 O16 90.000 3.000 -MO7 O15 MO5 O16 90.000 3.000 -MO7 O1 MO5 O12 90.000 3.000 -MO7 O15 MO5 O12 90.000 3.000 -MO7 O16 MO5 O12 144.000 3.000 -MO7 O1 MO5 O5 90.000 3.000 -MO7 O15 MO5 O5 90.000 3.000 -MO7 O16 MO5 O5 144.000 3.000 -MO7 O12 MO5 O5 72.000 3.000 -MO7 MO5 O1 MO1 120.000 3.000 -MO7 MO5 O12 MO4 120.000 3.000 -MO7 O12 MO4 O9 144.000 3.000 -MO7 O12 MO4 O13 72.000 3.000 -MO7 O12 MO4 O14 90.000 3.000 -MO7 O12 MO4 O3 90.000 3.000 -MO7 O12 MO4 O5 72.000 3.000 -MO7 O9 MO4 O13 144.000 3.000 -MO7 O9 MO4 O14 90.000 3.000 -MO7 O13 MO4 O14 90.000 3.000 -MO7 O9 MO4 O3 90.000 3.000 -MO7 O13 MO4 O3 90.000 3.000 -MO7 O14 MO4 O3 180.000 3.000 -MO7 O9 MO4 O5 72.000 3.000 -MO7 O13 MO4 O5 144.000 3.000 -MO7 O14 MO4 O5 90.000 3.000 -MO7 O3 MO4 O5 90.000 3.000 -MO7 MO4 O9 MO3 120.000 3.000 -MO7 MO4 O3 MO3 120.000 3.000 -MO7 MO4 O3 MO1 120.000 3.000 -MO7 MO3 O3 MO1 120.000 3.000 -MO7 O3 MO3 O7 90.000 3.000 -MO7 O3 MO3 O10 180.000 3.000 -MO7 O3 MO3 O11 90.000 3.000 -MO7 O3 MO3 O2 90.000 3.000 -MO7 O3 MO3 O9 90.000 3.000 -MO7 O7 MO3 O10 90.000 3.000 -MO7 O7 MO3 O11 72.000 3.000 -MO7 O10 MO3 O11 90.000 3.000 -MO7 O2 MO3 O9 72.000 3.000 -MO7 O7 MO3 O2 72.000 3.000 -MO7 O10 MO3 O2 90.000 3.000 -MO7 O11 MO3 O2 144.000 3.000 -MO7 O7 MO3 O9 144.000 3.000 -MO7 O10 MO3 O9 90.000 3.000 -MO7 O11 MO3 O9 144.000 3.000 -MO7 MO3 O7 MO2 120.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -MO7 var_1 MO1 O5 MO7 O19 0.000 20.000 1 -MO7 var_2 MO5 O5 MO4 O12 0.000 20.000 1 -MO7 var_3 MO7 O5 MO5 O1 0.000 20.000 1 -MO7 var_4 MO1 O17 MO7 O20 0.000 20.000 1 -MO7 var_5 MO7 O17 MO6 O20 0.000 20.000 1 -MO7 var_6 MO7 O17 MO1 O2 0.000 20.000 1 -MO7 var_7 MO5 O1 MO1 O5 0.000 20.000 1 -MO7 var_8 MO3 O2 MO1 O5 0.000 20.000 1 -MO7 var_9 MO4 O3 MO1 O1 0.000 20.000 1 -MO7 var_10 MO2 O4 MO1 O2 0.000 20.000 1 -MO7 var_11 MO7 O5 MO1 O1 0.000 20.000 1 -MO7 var_12 MO6 O20 MO7 O17 0.000 20.000 1 -MO7 var_13 MO7 O20 MO6 O17 0.000 20.000 1 -MO7 var_14 MO2 O18 MO6 O2 0.000 20.000 1 -MO7 var_15 MO6 O18 MO2 O2 0.000 20.000 1 -MO7 var_16 MO3 O7 MO2 O2 0.000 20.000 1 -MO7 var_17 MO1 O4 MO2 O2 0.000 20.000 1 -MO7 var_18 MO1 O2 MO6 O17 0.000 20.000 1 -MO7 var_19 MO1 O2 MO2 O4 0.000 20.000 1 -MO7 var_20 MO2 O2 MO3 O7 0.000 20.000 1 -MO7 var_21 MO5 O19 MO7 O5 0.000 20.000 1 -MO7 var_22 MO7 O19 MO5 O1 0.000 20.000 1 -MO7 var_23 MO1 O1 MO5 O19 0.000 20.000 1 -MO7 var_24 MO4 O12 MO5 O5 0.000 20.000 1 -MO7 var_25 MO5 O12 MO4 O5 0.000 20.000 1 -MO7 var_26 MO3 O9 MO4 O5 0.000 20.000 1 -MO7 var_27 MO3 O3 MO4 O12 0.000 20.000 1 -MO7 var_28 MO4 O3 MO3 O7 0.000 20.000 1 -MO7 var_29 MO4 O9 MO3 O2 0.000 20.000 1 -MO7 var_30 MO2 O7 MO3 O2 0.000 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -MO7 chir_01 O2 MO1 MO2 MO3 positiv . . . . . -MO7 chir_02 O3 MO1 MO3 MO4 negativ . . . . . -MO7 chir_03 O5 MO1 MO4 MO5 positiv . . . . . -MO7 chir_04 O17 MO1 MO6 MO7 positiv . . . . . -MO7 chir_05 MO1 O1 O2 O3 cross4 O5 O17 O4 . . -MO7 chir_06 MO2 O6 O4 O2 cross5 O7 O8 . O18 . -MO7 chir_07 MO3 O10 O3 O7 cross5 O2 O9 . O11 . -MO7 chir_08 MO4 O14 O3 O12 cross5 O13 . O9 O5 . -MO7 chir_09 MO5 O15 O1 O19 cross5 O16 . O12 O5 . -MO7 chir_10 MO6 O21 O17 O18 cross5 O22 . O20 O2 . -MO7 chir_11 MO7 O24 O17 O5 cross5 O20 . O23 O19 . +MO7 O17 MO1 O2 89.15 11.01 +MO7 O17 MO1 O4 89.15 11.01 +MO7 O17 MO1 O5 89.15 11.01 +MO7 O17 MO1 O1 89.15 11.01 +MO7 O17 MO1 O3 159.75 8.55 +MO7 O2 MO1 O4 89.15 11.01 +MO7 O2 MO1 O5 89.15 11.01 +MO7 O2 MO1 O1 159.75 8.55 +MO7 O2 MO1 O3 89.15 11.01 +MO7 O4 MO1 O5 159.75 8.55 +MO7 O4 MO1 O1 89.15 11.01 +MO7 O4 MO1 O3 89.15 11.01 +MO7 O5 MO1 O1 89.15 11.01 +MO7 O5 MO1 O3 89.15 11.01 +MO7 O1 MO1 O3 89.15 11.01 +MO7 O2 MO2 O4 89.15 11.0 +MO7 O2 MO2 O6 89.15 11.0 +MO7 O2 MO2 O7 89.15 11.0 +MO7 O2 MO2 O18 89.15 11.0 +MO7 O2 MO2 O8 159.69 8.38 +MO7 O4 MO2 O6 159.69 8.38 +MO7 O4 MO2 O7 89.15 11.0 +MO7 O4 MO2 O18 89.15 11.0 +MO7 O4 MO2 O8 89.15 11.0 +MO7 O6 MO2 O7 89.15 11.0 +MO7 O6 MO2 O18 89.15 11.0 +MO7 O6 MO2 O8 89.15 11.0 +MO7 O7 MO2 O18 159.69 8.38 +MO7 O7 MO2 O8 89.15 11.0 +MO7 O18 MO2 O8 89.15 11.0 +MO7 O2 MO3 O7 89.15 11.06 +MO7 O2 MO3 O9 89.15 11.06 +MO7 O2 MO3 O10 89.15 11.06 +MO7 O2 MO3 O3 89.15 11.06 +MO7 O2 MO3 O11 159.64 8.58 +MO7 O7 MO3 O9 159.58 8.44 +MO7 O7 MO3 O10 89.15 11.06 +MO7 O7 MO3 O3 89.15 11.06 +MO7 O7 MO3 O11 89.15 11.06 +MO7 O9 MO3 O10 89.15 11.06 +MO7 O9 MO3 O3 89.15 11.06 +MO7 O9 MO3 O11 89.15 11.06 +MO7 O10 MO3 O3 159.58 8.44 +MO7 O10 MO3 O11 89.15 11.06 +MO7 O3 MO3 O11 89.15 11.06 +MO7 O14 MO4 O5 89.16 11.0 +MO7 O14 MO4 O9 89.16 11.0 +MO7 O14 MO4 O3 159.79 8.62 +MO7 O14 MO4 O12 89.16 11.0 +MO7 O14 MO4 O13 89.16 11.0 +MO7 O5 MO4 O9 89.16 11.0 +MO7 O5 MO4 O3 89.16 11.0 +MO7 O5 MO4 O12 89.16 11.0 +MO7 O5 MO4 O13 159.73 8.47 +MO7 O9 MO4 O3 89.16 11.0 +MO7 O9 MO4 O12 159.79 8.62 +MO7 O9 MO4 O13 89.16 11.0 +MO7 O3 MO4 O12 89.16 11.0 +MO7 O3 MO4 O13 89.16 11.0 +MO7 O12 MO4 O13 89.16 11.0 +MO7 O19 MO5 O15 89.16 11.0 +MO7 O19 MO5 O5 89.16 11.0 +MO7 O19 MO5 O16 89.16 11.0 +MO7 O19 MO5 O1 89.16 11.0 +MO7 O19 MO5 O12 159.75 8.47 +MO7 O15 MO5 O5 89.16 11.0 +MO7 O15 MO5 O16 89.16 11.0 +MO7 O15 MO5 O1 159.75 8.47 +MO7 O15 MO5 O12 89.16 11.0 +MO7 O5 MO5 O16 159.81 8.62 +MO7 O5 MO5 O1 89.16 11.0 +MO7 O5 MO5 O12 89.16 11.0 +MO7 O16 MO5 O1 89.16 11.0 +MO7 O16 MO5 O12 89.16 11.0 +MO7 O1 MO5 O12 89.16 11.0 +MO7 O20 MO6 O17 89.15 11.03 +MO7 O20 MO6 O22 89.15 11.03 +MO7 O20 MO6 O2 89.15 11.03 +MO7 O20 MO6 O18 159.68 8.5 +MO7 O20 MO6 O21 89.15 11.03 +MO7 O17 MO6 O22 89.15 11.03 +MO7 O17 MO6 O2 89.15 11.03 +MO7 O17 MO6 O18 89.15 11.03 +MO7 O17 MO6 O21 159.74 8.64 +MO7 O22 MO6 O2 159.74 8.64 +MO7 O22 MO6 O18 89.15 11.03 +MO7 O22 MO6 O21 89.15 11.03 +MO7 O2 MO6 O18 89.15 11.03 +MO7 O2 MO6 O21 89.15 11.03 +MO7 O18 MO6 O21 89.15 11.03 +MO7 O19 MO7 O23 89.16 11.02 +MO7 O19 MO7 O20 159.74 8.56 +MO7 O19 MO7 O24 89.16 11.02 +MO7 O19 MO7 O17 89.16 11.02 +MO7 O19 MO7 O5 89.16 11.02 +MO7 O23 MO7 O20 89.16 11.02 +MO7 O23 MO7 O24 89.16 11.02 +MO7 O23 MO7 O17 89.16 11.02 +MO7 O23 MO7 O5 159.68 8.42 +MO7 O20 MO7 O24 89.16 11.02 +MO7 O20 MO7 O17 89.16 11.02 +MO7 O20 MO7 O5 89.16 11.02 +MO7 O24 MO7 O17 159.74 8.56 +MO7 O24 MO7 O5 89.16 11.02 +MO7 O17 MO7 O5 89.16 11.02 diff --git a/m/MOM.cif b/m/MOM.cif index ca0011a4e..4ea97d733 100644 --- a/m/MOM.cif +++ b/m/MOM.cif @@ -7,23 +7,24 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MOM MOM 'HYDROXY(DIOXO)MOLYBDENUM ' NON-POLYMER 5 4 . +MOM MOM HYDROXY(DIOXO)MOLYBDENUM NON-POLYMER 4 3 . data_comp_MOM loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MOM OM2 O O 0.000 0.000 0.000 0.000 -MOM MO1 MO MO 0.000 0.909 1.094 -1.145 -MOM OM1 O O 0.000 2.941 1.013 -0.682 -MOM OM3 O OH1 0.000 0.709 2.933 -0.416 -MOM HM3 H H 0.000 0.205 3.063 0.389 +MOM MO1 MO1 MO MO 5.00 148.934 45.899 32.452 +MOM OM3 OM3 O O -1 148.449 47.206 33.353 +MOM OM1 OM1 O O -1 150.387 45.884 33.255 +MOM OM2 OM2 O O -1 148.294 44.876 33.591 +MOM HM3 HM3 H H 0 147.584 47.237 33.374 loop_ _chem_comp_tree.comp_id @@ -33,23 +34,33 @@ _chem_comp_tree.atom_forward _chem_comp_tree.connect_type MOM OM2 n/a MO1 START MOM MO1 OM2 OM3 . -MOM OM1 MO1 . . +MOM OM1 MO1 . . MOM OM3 MO1 HM3 . -MOM HM3 OM3 . END +MOM HM3 OM3 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MOM OM3 O(H) +MOM OM1 O +MOM OM2 O +MOM HM3 H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MOM OM3 MO1 single 2.059 0.020 2.059 0.020 -MOM OM1 MO1 double 1.865 0.020 1.865 0.020 -MOM MO1 OM2 double 1.865 0.020 1.865 0.020 -MOM HM3 OM3 single 0.970 0.012 0.967 0.020 +MOM MO1 OM3 SINGLE n 1.66 0.02 1.66 0.02 +MOM MO1 OM1 SINGLE n 1.66 0.02 1.66 0.02 +MOM MO1 OM2 SINGLE n 1.66 0.02 1.66 0.02 +MOM OM3 HM3 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -58,34 +69,18 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MOM OM2 MO1 OM1 90.000 3.000 -MOM OM2 MO1 OM3 90.000 3.000 -MOM OM1 MO1 OM3 90.000 3.000 -MOM MO1 OM3 HM3 120.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -MOM var_1 HM3 OM3 MO1 OM2 0.000 20.000 1 +MOM MO1 OM3 HM3 109.47 5.0 +MOM OM3 MO1 OM2 90.0 5.0 +MOM OM3 MO1 OM1 90.0 5.0 +MOM OM2 MO1 OM1 90.0 5.0 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -MOM chir_01 MO1 OM3 . OM2 cross4 OM1 . . . . +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MOM acedrg 311 'dictionary generator' +MOM 'acedrg_database' 12 'data source' +MOM rdkit 2019.09.1 'Chemoinformatics tool' +MOM servalcat 0.4.93 'optimization tool' +MOM metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MOO.cif b/m/MOO.cif index b5c14d8e5..70224fcd6 100644 --- a/m/MOO.cif +++ b/m/MOO.cif @@ -7,35 +7,24 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MOO MOO 'MOLYBDATE ION ' NON-POLYMER 5 5 . +MOO MOO "MOLYBDATE ION" NON-POLYMER 4 0 . data_comp_MOO loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MOO O4 O O -1.000 0.000 0.000 0.000 -MOO MO MO MO 0.000 1.034 0.348 1.323 -MOO O1 O O 0.000 0.497 -0.544 2.660 -MOO O2 O O 0.000 2.643 -0.112 0.938 -MOO O3 O O -1.000 1.151 2.018 1.610 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -MOO O4 n/a MO START -MOO MO O4 O3 . -MOO O1 MO . . -MOO O2 MO . . -MOO O3 MO . END +MOO MO MO MO MO 0.00 34.339 35.352 29.542 +MOO O1 O1 O O -2.00 33.499 34.324 30.683 +MOO O2 O2 O O -2.00 35.837 35.911 30.254 +MOO O3 O3 O O -1 33.332 36.727 29.145 +MOO O4 O4 O O -1 34.688 34.444 28.087 loop_ _chem_comp_bond.comp_id @@ -46,10 +35,21 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MOO O1 MO double 1.865 0.020 1.865 0.020 -MOO O2 MO double 1.865 0.020 1.865 0.020 -MOO O3 MO single 1.865 0.020 1.865 0.020 -MOO MO O4 single 1.865 0.020 1.865 0.020 +MOO MO O1 DOUB 1.75 0.03 1.75 0.03 +MOO MO O2 DOUB 1.75 0.03 1.75 0.03 +MOO MO O3 SING 1.75 0.03 1.75 0.03 +MOO MO O4 SING 1.75 0.03 1.75 0.03 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MOO acedrg 311 'dictionary generator' +MOO 'acedrg_database' 12 'data source' +MOO rdkit 2019.09.1 'Chemoinformatics tool' +MOO metalCoord 0.1.63 'metal coordination analysis' +MOO servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -58,19 +58,9 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MOO O4 MO O1 90.000 3.000 -MOO O4 MO O2 90.000 3.000 -MOO O4 MO O3 90.000 3.000 -MOO O1 MO O2 90.000 3.000 -MOO O1 MO O3 90.000 3.000 -MOO O2 MO O3 90.000 3.000 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -MOO chir_01 MO O4 O1 O2 both +MOO O1 MO O2 109.39 4.19 +MOO O1 MO O3 109.39 4.19 +MOO O1 MO O4 109.39 4.19 +MOO O2 MO O3 109.39 4.19 +MOO O2 MO O4 109.39 4.19 +MOO O3 MO O4 109.39 4.19 diff --git a/m/MOS.cif b/m/MOS.cif index 014110b0a..6b2d0d673 100644 --- a/m/MOS.cif +++ b/m/MOS.cif @@ -7,23 +7,24 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MOS MOS 'DIOXOTHIOMOLYBDENUM(VI) ION ' NON-POLYMER 5 4 . +MOS MOS "DIOXOTHIOMOLYBDENUM(VI) ION" NON-POLYMER 4 3 . data_comp_MOS loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MOS O2 O O 0.000 0.000 0.000 0.000 -MOS MO MO MO 0.000 -1.691 -0.416 0.067 -MOS O1 O O 0.000 -2.556 0.470 -1.160 -MOS S S SH1 0.000 -2.569 0.143 2.227 -MOS H1 H H 0.000 -1.912 -0.531 3.171 +MOS MO MO MO MO 5.00 66.709 -4.510 43.621 +MOS S S S S1 -1 65.785 -2.792 42.257 +MOS O1 O1 O O -1 68.523 -4.656 42.892 +MOS O2 O2 O O -1 65.856 -6.107 42.872 +MOS H1 H1 H HSH1 0 64.562 -2.848 42.302 loop_ _chem_comp_tree.comp_id @@ -32,24 +33,34 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type MOS O2 n/a MO START -MOS MO O2 S . -MOS O1 MO . . -MOS S MO H1 . -MOS H1 S . END +MOS MO O2 S . +MOS O1 MO . . +MOS S MO H1 . +MOS H1 S . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MOS S S(H) +MOS O1 O +MOS O2 O +MOS H1 H(S) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MOS S MO single 2.350 0.020 2.350 0.020 -MOS O1 MO double 1.865 0.020 1.865 0.020 -MOS MO O2 double 1.865 0.020 1.865 0.020 -MOS H1 S single 1.338 0.010 1.171 0.208 +MOS MO S SINGLE n 2.38 0.13 2.38 0.13 +MOS MO O1 SINGLE n 1.96 0.23 1.96 0.23 +MOS MO O2 SINGLE n 1.96 0.23 1.96 0.23 +MOS S H1 SINGLE n 1.338 0.0100 1.225 0.0200 loop_ _chem_comp_angle.comp_id @@ -58,29 +69,18 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MOS O2 MO O1 90.000 3.000 -MOS O2 MO S 90.000 3.000 -MOS O1 MO S 90.000 3.000 -MOS MO S H1 109.500 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -MOS var_1 O2 MO S H1 -59.947 20.000 1 +MOS MO S H1 109.47 5.0 +MOS S MO O1 101.54 5.0 +MOS S MO O2 101.54 5.0 +MOS O1 MO O2 101.53 5.0 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -MOS chir_01 MO O2 O1 S both +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MOS acedrg 311 'dictionary generator' +MOS 'acedrg_database' 12 'data source' +MOS rdkit 2019.09.1 'Chemoinformatics tool' +MOS servalcat 0.4.93 'optimization tool' +MOS metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MOW.cif b/m/MOW.cif index 67cf40f0f..7e09d2a5b 100644 --- a/m/MOW.cif +++ b/m/MOW.cif @@ -7,22 +7,23 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MOW MOW 'Oxo(sulfanyl)molybdenum(IV) ION ' NON-POLYMER 4 3 . +MOW MOW "Oxo(sulfanyl)molybdenum(IV) ION" NON-POLYMER 3 2 . data_comp_MOW loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MOW O1 O O 0.000 0.000 0.000 0.000 -MOW MO1 MO MO 0.000 -1.574 -0.749 0.000 -MOW S1 S SH1 0.000 -3.551 0.612 0.000 -MOW HS H H 0.000 -3.214 1.901 0.000 +MOW MO1 MO1 MO MO 3.00 98.314 -4.367 105.373 +MOW S1 S1 S S1 -1 99.425 -6.082 106.574 +MOW O1 O1 O O -1 99.058 -3.223 106.319 +MOW HS HS H HSH1 0 98.597 -6.821 107.091 loop_ _chem_comp_tree.comp_id @@ -30,23 +31,32 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -MOW O1 n/a MO1 START -MOW MO1 O1 S1 . -MOW S1 MO1 HS . -MOW HS S1 . END +MOW O1 n/a MO1 START +MOW MO1 O1 S1 . +MOW S1 MO1 HS . +MOW HS S1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MOW S1 S(H) +MOW O1 O +MOW HS H(S) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MOW HS S1 single 1.338 0.010 1.171 0.208 -MOW S1 MO1 single 2.350 0.020 2.350 0.020 -MOW MO1 O1 double 1.865 0.020 1.865 0.020 +MOW MO1 S1 SINGLE n 2.37 0.1 2.37 0.1 +MOW MO1 O1 SINGLE n 1.66 0.02 1.66 0.02 +MOW S1 HS SINGLE n 1.338 0.0100 1.225 0.0200 loop_ _chem_comp_angle.comp_id @@ -55,32 +65,16 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MOW O1 MO1 S1 120.000 3.000 -MOW MO1 S1 HS 109.500 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -MOW var_1 HS S1 MO1 O1 0.000 20.000 1 +MOW MO1 S1 HS 109.47 5.0 +MOW S1 MO1 O1 90.0 5.0 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -MOW chir_01 MO1 . . O1 cross3 S1 . . . . +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MOW acedrg 311 'dictionary generator' +MOW 'acedrg_database' 12 'data source' +MOW rdkit 2019.09.1 'Chemoinformatics tool' +MOW servalcat 0.4.93 'optimization tool' +MOW metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MP1.cif b/m/MP1.cif index ecc32ab84..288d8caf0 100644 --- a/m/MP1.cif +++ b/m/MP1.cif @@ -7,99 +7,100 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MP1 MP1 'N-METHYLMESOPORPHYRIN CONTAINING COP' NON-POLYMER 81 44 . +MP1 MP1 "N-METHYLMESOPORPHYRIN CONTAINING COPPER" NON-POLYMER 80 43 . data_comp_MP1 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MP1 O42 O OC -0.500 0.000 0.000 0.000 -MP1 C49 C C 0.000 0.825 0.166 -0.925 -MP1 O41 O OC -0.500 0.521 0.084 -2.136 -MP1 C48 C CH2 0.000 2.268 0.548 -0.616 -MP1 H481 H H 0.000 2.233 1.154 0.292 -MP1 H482 H H 0.000 2.604 1.167 -1.451 -MP1 C47 C CH2 0.000 3.271 -0.653 -0.412 -MP1 H471 H H 0.000 3.322 -1.279 -1.305 -MP1 H472 H H 0.000 2.982 -1.265 0.444 -MP1 C42 C CR5 0.000 4.584 -0.049 -0.162 -MP1 C43 C CR5 0.000 5.162 0.232 1.055 -MP1 C46 C CH3 0.000 4.470 -0.104 2.319 -MP1 H463 H H 0.000 3.547 0.409 2.355 -MP1 H462 H H 0.000 4.302 -1.147 2.356 -MP1 H461 H H 0.000 5.075 0.190 3.134 -MP1 C44 C CR5 0.000 6.433 0.919 0.727 -MP1 C45 C C1 0.000 7.377 1.522 1.660 -MP1 H45 H H 0.000 7.248 1.410 2.724 -MP1 C11 C CR5 0.000 8.488 2.273 1.127 -MP1 N4 N NR5 0.000 6.570 0.950 -0.701 -MP1 CU CU CU 0.000 8.054 1.787 -2.019 -MP1 C41 C CR5 0.000 5.429 0.346 -1.256 -MP1 C35 C C1 0.000 5.057 0.170 -2.707 -MP1 H35 H H 0.000 4.047 -0.140 -2.918 -MP1 C34 C CR5 0.000 5.902 0.371 -3.810 -MP1 N3 N NR5 0.000 7.217 0.968 -3.719 -MP1 C33 C CR5 0.000 5.623 0.045 -5.216 -MP1 C37 C CH2 0.000 4.302 -0.575 -5.639 -MP1 H371 H H 0.000 4.145 -0.125 -6.621 -MP1 H372 H H 0.000 3.606 -0.135 -4.922 -MP1 C38 C CH2 0.000 4.068 -2.055 -5.722 -MP1 H381 H H 0.000 4.298 -2.434 -4.724 -MP1 H382 H H 0.000 4.814 -2.420 -6.430 -MP1 C39 C C 0.000 2.674 -2.540 -6.148 -MP1 O32 O OC -0.500 1.750 -2.497 -5.306 -MP1 O31 O OC -0.500 2.500 -2.984 -7.304 -MP1 C32 C CR5 0.000 6.694 0.431 -6.065 -MP1 C36 C CH3 0.000 6.741 0.631 -7.680 -MP1 H363 H H 0.000 6.677 1.666 -7.938 -MP1 H362 H H 0.000 7.651 0.245 -8.087 -MP1 H361 H H 0.000 5.927 0.123 -8.151 -MP1 C31 C CR5 0.000 7.662 0.985 -5.022 -MP1 C25 C C1 0.000 8.831 1.489 -5.411 -MP1 H25 H H 0.000 9.104 1.405 -6.450 -MP1 C24 C CR5 0.000 9.719 2.119 -4.545 -MP1 N2 N NR5 0.000 9.590 2.351 -3.096 -MP1 C23 C CR5 0.000 10.900 2.643 -5.114 -MP1 C27 C CH2 0.000 11.193 2.502 -6.674 -MP1 H271 H H 0.000 11.536 3.487 -6.997 -MP1 H272 H H 0.000 10.227 2.285 -7.134 -MP1 C28 C CH3 0.000 12.229 1.423 -7.105 -MP1 H283 H H 0.000 13.172 1.628 -6.662 -MP1 H282 H H 0.000 11.903 0.461 -6.793 -MP1 H281 H H 0.000 12.337 1.425 -8.162 -MP1 C22 C CR5 0.000 11.564 3.278 -3.942 -MP1 C26 C CH3 0.000 12.893 4.027 -3.944 -MP1 H263 H H 0.000 12.746 5.016 -3.590 -MP1 H262 H H 0.000 13.585 3.529 -3.314 -MP1 H261 H H 0.000 13.282 4.063 -4.930 -MP1 C21 C CR5 0.000 10.716 3.025 -2.737 -MP1 C15 C C1 0.000 10.952 3.430 -1.418 -MP1 H15 H H 0.000 11.848 3.993 -1.212 -MP1 C14 C CR5 0.000 10.070 3.140 -0.325 -MP1 N1 N NT 0.000 9.181 2.089 -0.189 -MP1 C1 C CH3 0.000 9.698 0.591 -0.393 -MP1 H13 H H 0.000 8.881 -0.099 -0.399 -MP1 H12 H H 0.000 10.221 0.489 -1.320 -MP1 H11 H H 0.000 10.364 0.305 0.393 -MP1 C13 C CR5 0.000 9.999 4.024 0.913 -MP1 C17 C CH2 0.000 10.926 5.270 1.035 -MP1 H171 H H 0.000 10.314 6.172 1.106 -MP1 H172 H H 0.000 11.567 5.334 0.154 -MP1 C18 C CH3 0.000 11.816 5.136 2.326 -MP1 H183 H H 0.000 11.200 5.072 3.192 -MP1 H182 H H 0.000 12.416 4.260 2.269 -MP1 H181 H H 0.000 12.454 5.982 2.422 -MP1 C12 C CR5 0.000 9.018 3.485 1.806 -MP1 C16 C CH3 0.000 8.487 3.978 3.196 -MP1 H163 H H 0.000 7.448 4.194 3.137 -MP1 H162 H H 0.000 8.638 3.226 3.934 -MP1 H161 H H 0.000 9.003 4.859 3.496 +MP1 CU CU CU CU 1.00 15.338 18.696 9.585 +MP1 C1 C1 C CH3 0 15.952 18.885 12.056 +MP1 N1 N1 N NR5 1 14.875 19.637 11.374 +MP1 C11 C11 C CR5 0 13.574 19.425 11.961 +MP1 C12 C12 C CR5 0 13.046 20.611 12.384 +MP1 C13 C13 C CR5 0 13.969 21.649 12.089 +MP1 C14 C14 C CR5 0 15.089 21.055 11.469 +MP1 C15 C15 C C1 0 16.225 21.717 10.959 +MP1 C16 C16 C CH3 0 11.703 20.750 13.050 +MP1 C17 C17 C CH2 0 13.813 23.126 12.379 +MP1 C18 C18 C CH3 0 14.339 23.508 13.753 +MP1 N2 N2 N NRD5 1 16.836 20.192 9.165 +MP1 C21 C21 C CR5 0 17.088 21.335 9.874 +MP1 C22 C22 C CR5 0 18.191 21.962 9.359 +MP1 C23 C23 C CR5 0 18.637 21.207 8.314 +MP1 C24 C24 C CR5 0 17.784 20.122 8.198 +MP1 C25 C25 C C1 0 17.862 19.068 7.280 +MP1 C26 C26 C CH3 0 18.811 23.249 9.838 +MP1 C27 C27 C CH2 0 19.838 21.505 7.451 +MP1 C28 C28 C CH3 0 21.104 20.823 7.951 +MP1 N3 N3 N NRD5 -1 16.179 17.496 8.097 +MP1 C31 C31 C CR5 0 17.161 17.851 7.217 +MP1 C32 C32 C CR5 0 17.349 16.836 6.308 +MP1 C33 C33 C CR5 0 16.465 15.842 6.615 +MP1 C34 C34 C CR5 0 15.753 16.255 7.726 +MP1 C35 C35 C C1 0 14.748 15.535 8.392 +MP1 C36 C36 C CH3 0 18.329 16.813 5.162 +MP1 C37 C37 C CH2 0 16.305 14.531 5.886 +MP1 C38 C38 C CH2 0 17.137 13.392 6.468 +MP1 C39 C39 C C 0 16.959 12.051 5.762 +MP1 O31 O31 O OC -1 17.789 11.736 4.883 +MP1 O32 O32 O O 0 15.992 11.336 6.098 +MP1 N4 N4 N NRD5 1 14.027 17.072 10.126 +MP1 C41 C41 C CR5 0 13.974 15.862 9.512 +MP1 C42 C42 C CR5 0 13.080 15.046 10.184 +MP1 C43 C43 C CR5 0 12.558 15.776 11.211 +MP1 C44 C44 C CR5 0 13.145 17.012 11.173 +MP1 C45 C45 C C1 0 12.944 18.159 12.018 +MP1 C46 C46 C CH3 0 11.533 15.281 12.198 +MP1 C47 C47 C CH2 0 12.726 13.622 9.837 +MP1 C48 C48 C CH2 0 11.587 13.487 8.830 +MP1 C49 C49 C C 0 11.356 12.068 8.320 +MP1 O41 O41 O OC -1 11.977 11.704 7.299 +MP1 O42 O42 O O 0 10.558 11.342 8.949 +MP1 H11 H11 H H 0 16.749 18.883 11.506 +MP1 H12 H12 H H 0 15.680 17.967 12.202 +MP1 H13 H13 H H 0 16.151 19.299 12.912 +MP1 H15 H15 H H 0 16.462 22.505 11.420 +MP1 H161 H161 H H 0 11.619 21.625 13.455 +MP1 H162 H162 H H 0 11.609 20.078 13.742 +MP1 H163 H163 H H 0 11.001 20.633 12.392 +MP1 H171 H171 H H 0 12.868 23.401 12.325 +MP1 H172 H172 H H 0 14.284 23.674 11.708 +MP1 H181 H181 H H 0 14.219 24.464 13.895 +MP1 H182 H182 H H 0 15.287 23.290 13.812 +MP1 H183 H183 H H 0 13.852 23.016 14.438 +MP1 H25 H25 H H 0 18.466 19.218 6.568 +MP1 H261 H261 H H 0 19.760 23.116 9.997 +MP1 H262 H262 H H 0 18.391 23.538 10.663 +MP1 H263 H263 H H 0 18.695 23.936 9.162 +MP1 H271 H271 H H 0 19.991 22.476 7.415 +MP1 H272 H272 H H 0 19.659 21.205 6.530 +MP1 H281 H281 H H 0 21.849 21.045 7.363 +MP1 H282 H282 H H 0 20.974 19.857 7.958 +MP1 H283 H283 H H 0 21.304 21.128 8.856 +MP1 H35 H35 H H 0 14.550 14.689 8.019 +MP1 H361 H361 H H 0 18.637 15.907 5.004 +MP1 H362 H362 H H 0 19.098 17.366 5.368 +MP1 H363 H363 H H 0 17.898 17.150 4.359 +MP1 H371 H371 H H 0 16.545 14.644 4.941 +MP1 H372 H372 H H 0 15.360 14.264 5.895 +MP1 H381 H381 H H 0 16.901 13.280 7.417 +MP1 H382 H382 H H 0 18.089 13.642 6.428 +MP1 H45 H45 H H 0 12.343 18.037 12.733 +MP1 H461 H461 H H 0 11.390 15.941 12.893 +MP1 H462 H462 H H 0 11.845 14.458 12.607 +MP1 H463 H463 H H 0 10.695 15.113 11.738 +MP1 H471 H471 H H 0 12.485 13.130 10.652 +MP1 H472 H472 H H 0 13.519 13.170 9.473 +MP1 H481 H481 H H 0 11.776 14.071 8.059 +MP1 H482 H482 H H 0 10.755 13.809 9.248 loop_ _chem_comp_tree.comp_id @@ -107,193 +108,279 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -MP1 O42 n/a C49 START -MP1 C49 O42 C48 . -MP1 O41 C49 . . -MP1 C48 C49 C47 . -MP1 H481 C48 . . -MP1 H482 C48 . . -MP1 C47 C48 C42 . -MP1 H471 C47 . . -MP1 H472 C47 . . -MP1 C42 C47 C41 . -MP1 C43 C42 C44 . -MP1 C46 C43 H461 . -MP1 H463 C46 . . -MP1 H462 C46 . . -MP1 H461 C46 . . -MP1 C44 C43 N4 . -MP1 C45 C44 C11 . -MP1 H45 C45 . . -MP1 C11 C45 . . -MP1 N4 C44 CU . -MP1 CU N4 . . -MP1 C41 C42 C35 . -MP1 C35 C41 C34 . -MP1 H35 C35 . . -MP1 C34 C35 C33 . -MP1 N3 C34 . . -MP1 C33 C34 C32 . -MP1 C37 C33 C38 . -MP1 H371 C37 . . -MP1 H372 C37 . . -MP1 C38 C37 C39 . -MP1 H381 C38 . . -MP1 H382 C38 . . -MP1 C39 C38 O31 . -MP1 O32 C39 . . -MP1 O31 C39 . . -MP1 C32 C33 C31 . -MP1 C36 C32 H361 . -MP1 H363 C36 . . -MP1 H362 C36 . . -MP1 H361 C36 . . -MP1 C31 C32 C25 . -MP1 C25 C31 C24 . -MP1 H25 C25 . . -MP1 C24 C25 C23 . -MP1 N2 C24 . . -MP1 C23 C24 C22 . -MP1 C27 C23 C28 . -MP1 H271 C27 . . -MP1 H272 C27 . . -MP1 C28 C27 H281 . -MP1 H283 C28 . . -MP1 H282 C28 . . -MP1 H281 C28 . . -MP1 C22 C23 C21 . -MP1 C26 C22 H261 . -MP1 H263 C26 . . -MP1 H262 C26 . . -MP1 H261 C26 . . -MP1 C21 C22 C15 . -MP1 C15 C21 C14 . -MP1 H15 C15 . . -MP1 C14 C15 C13 . -MP1 N1 C14 C1 . -MP1 C1 N1 H11 . -MP1 H13 C1 . . -MP1 H12 C1 . . -MP1 H11 C1 . . -MP1 C13 C14 C12 . -MP1 C17 C13 C18 . -MP1 H171 C17 . . -MP1 H172 C17 . . -MP1 C18 C17 H181 . -MP1 H183 C18 . . -MP1 H182 C18 . . -MP1 H181 C18 . . -MP1 C12 C13 C16 . -MP1 C16 C12 H161 . -MP1 H163 C16 . . -MP1 H162 C16 . . -MP1 H161 C16 . END -MP1 CU N1 . ADD -MP1 CU N2 . ADD -MP1 CU N3 . ADD -MP1 N1 C11 . ADD -MP1 C11 C12 . ADD -MP1 N2 C21 . ADD -MP1 N3 C31 . ADD -MP1 N4 C41 . ADD +MP1 O42 n/a C49 START +MP1 C49 O42 C48 . +MP1 O41 C49 . . +MP1 C48 C49 C47 . +MP1 H481 C48 . . +MP1 H482 C48 . . +MP1 C47 C48 C42 . +MP1 H471 C47 . . +MP1 H472 C47 . . +MP1 C42 C47 C41 . +MP1 C43 C42 C44 . +MP1 C46 C43 H461 . +MP1 H463 C46 . . +MP1 H462 C46 . . +MP1 H461 C46 . . +MP1 C44 C43 N4 . +MP1 C45 C44 C11 . +MP1 H45 C45 . . +MP1 C11 C45 . . +MP1 N4 C44 CU . +MP1 CU N4 . . +MP1 C41 C42 C35 . +MP1 C35 C41 C34 . +MP1 H35 C35 . . +MP1 C34 C35 C33 . +MP1 N3 C34 . . +MP1 C33 C34 C32 . +MP1 C37 C33 C38 . +MP1 H371 C37 . . +MP1 H372 C37 . . +MP1 C38 C37 C39 . +MP1 H381 C38 . . +MP1 H382 C38 . . +MP1 C39 C38 O31 . +MP1 O32 C39 . . +MP1 O31 C39 . . +MP1 C32 C33 C31 . +MP1 C36 C32 H361 . +MP1 H363 C36 . . +MP1 H362 C36 . . +MP1 H361 C36 . . +MP1 C31 C32 C25 . +MP1 C25 C31 C24 . +MP1 H25 C25 . . +MP1 C24 C25 C23 . +MP1 N2 C24 . . +MP1 C23 C24 C22 . +MP1 C27 C23 C28 . +MP1 H271 C27 . . +MP1 H272 C27 . . +MP1 C28 C27 H281 . +MP1 H283 C28 . . +MP1 H282 C28 . . +MP1 H281 C28 . . +MP1 C22 C23 C21 . +MP1 C26 C22 H261 . +MP1 H263 C26 . . +MP1 H262 C26 . . +MP1 H261 C26 . . +MP1 C21 C22 C15 . +MP1 C15 C21 C14 . +MP1 H15 C15 . . +MP1 C14 C15 C13 . +MP1 N1 C14 C1 . +MP1 C1 N1 H11 . +MP1 H13 C1 . . +MP1 H12 C1 . . +MP1 H11 C1 . . +MP1 C13 C14 C12 . +MP1 C17 C13 C18 . +MP1 H171 C17 . . +MP1 H172 C17 . . +MP1 C18 C17 H181 . +MP1 H183 C18 . . +MP1 H182 C18 . . +MP1 H181 C18 . . +MP1 C12 C13 C16 . +MP1 C16 C12 H161 . +MP1 H163 C16 . . +MP1 H162 C16 . . +MP1 H161 C16 . END +MP1 CU N1 . ADD +MP1 CU N2 . ADD +MP1 CU N3 . ADD +MP1 N1 C11 . ADD +MP1 C11 C12 . ADD +MP1 N2 C21 . ADD +MP1 N3 C31 . ADD +MP1 N4 C41 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MP1 C1 C(N[5]C[5]2)(H)3 +MP1 N1 N[5](C[5]C[5]C)2(CH3){2|C<4>} +MP1 C11 C[5](C[5]C[5]C)(N[5]C[5]C)(CC[5a]H){1|C<3>,1|C<4>} +MP1 C12 C[5](C[5]C[5]C)(C[5]N[5]C)(CH3){1|C<3>,1|C<4>} +MP1 C13 C[5](C[5]C[5]C)(C[5]N[5]C)(CCHH){1|C<3>,1|C<4>} +MP1 C14 C[5](C[5]C[5]C)(N[5]C[5]C)(CC[5a]H){1|C<3>,1|C<4>} +MP1 C15 C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +MP1 C16 C(C[5]C[5]2)(H)3 +MP1 C17 C(C[5]C[5]2)(CH3)(H)2 +MP1 C18 C(CC[5]HH)(H)3 +MP1 N2 N[5a](C[5a]C[5a]C)2{2|C<4>} +MP1 C21 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +MP1 C22 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +MP1 C23 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +MP1 C24 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MP1 C25 C(C[5a]C[5a]N[5a])2(H) +MP1 C26 C(C[5a]C[5a]2)(H)3 +MP1 C27 C(C[5a]C[5a]2)(CH3)(H)2 +MP1 C28 C(CC[5a]HH)(H)3 +MP1 N3 N[5a](C[5a]C[5a]C)2{2|C<4>} +MP1 C31 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MP1 C32 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +MP1 C33 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +MP1 C34 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MP1 C35 C(C[5a]C[5a]N[5a])2(H) +MP1 C36 C(C[5a]C[5a]2)(H)3 +MP1 C37 C(C[5a]C[5a]2)(CCHH)(H)2 +MP1 C38 C(CC[5a]HH)(COO)(H)2 +MP1 C39 C(CCHH)(O)2 +MP1 O31 O(CCO) +MP1 O32 O(CCO) +MP1 N4 N[5a](C[5a]C[5a]C)2{2|C<4>} +MP1 C41 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MP1 C42 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +MP1 C43 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +MP1 C44 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +MP1 C45 C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +MP1 C46 C(C[5a]C[5a]2)(H)3 +MP1 C47 C(C[5a]C[5a]2)(CCHH)(H)2 +MP1 C48 C(CC[5a]HH)(COO)(H)2 +MP1 C49 C(CCHH)(O)2 +MP1 O41 O(CCO) +MP1 O42 O(CCO) +MP1 H11 H(CN[5]HH) +MP1 H12 H(CN[5]HH) +MP1 H13 H(CN[5]HH) +MP1 H15 H(CC[5a]C[5]) +MP1 H161 H(CC[5]HH) +MP1 H162 H(CC[5]HH) +MP1 H163 H(CC[5]HH) +MP1 H171 H(CC[5]CH) +MP1 H172 H(CC[5]CH) +MP1 H181 H(CCHH) +MP1 H182 H(CCHH) +MP1 H183 H(CCHH) +MP1 H25 H(CC[5a]2) +MP1 H261 H(CC[5a]HH) +MP1 H262 H(CC[5a]HH) +MP1 H263 H(CC[5a]HH) +MP1 H271 H(CC[5a]CH) +MP1 H272 H(CC[5a]CH) +MP1 H281 H(CCHH) +MP1 H282 H(CCHH) +MP1 H283 H(CCHH) +MP1 H35 H(CC[5a]2) +MP1 H361 H(CC[5a]HH) +MP1 H362 H(CC[5a]HH) +MP1 H363 H(CC[5a]HH) +MP1 H371 H(CC[5a]CH) +MP1 H372 H(CC[5a]CH) +MP1 H381 H(CCCH) +MP1 H382 H(CCCH) +MP1 H45 H(CC[5a]C[5]) +MP1 H461 H(CC[5a]HH) +MP1 H462 H(CC[5a]HH) +MP1 H463 H(CC[5a]HH) +MP1 H471 H(CC[5a]CH) +MP1 H472 H(CC[5a]CH) +MP1 H481 H(CCCH) +MP1 H482 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MP1 CU N1 single 2.085 0.020 2.085 0.020 -MP1 CU N2 single 2.075 0.020 2.075 0.020 -MP1 CU N3 single 2.075 0.020 2.075 0.020 -MP1 CU N4 single 2.075 0.020 2.075 0.020 -MP1 C1 N1 single 1.469 0.020 1.469 0.020 -MP1 H11 C1 single 1.089 0.010 0.989 0.005 -MP1 H12 C1 single 1.089 0.010 0.989 0.005 -MP1 H13 C1 single 1.089 0.010 0.989 0.005 -MP1 N1 C11 single 1.455 0.020 1.455 0.020 -MP1 N1 C14 single 1.455 0.020 1.455 0.020 -MP1 C11 C12 double 1.490 0.020 1.490 0.020 -MP1 C11 C45 single 1.483 0.020 1.483 0.020 -MP1 C12 C13 single 1.490 0.020 1.490 0.020 -MP1 C16 C12 single 1.506 0.020 1.506 0.020 -MP1 C13 C14 double 1.490 0.020 1.490 0.020 -MP1 C17 C13 single 1.510 0.020 1.510 0.020 -MP1 C14 C15 single 1.483 0.020 1.483 0.020 -MP1 C15 C21 double 1.483 0.020 1.483 0.020 -MP1 H15 C15 single 1.082 0.013 0.975 0.010 -MP1 H161 C16 single 1.089 0.010 0.989 0.005 -MP1 H162 C16 single 1.089 0.010 0.989 0.005 -MP1 H163 C16 single 1.089 0.010 0.989 0.005 -MP1 C18 C17 single 1.513 0.020 1.513 0.020 -MP1 H171 C17 single 1.089 0.010 0.989 0.005 -MP1 H172 C17 single 1.089 0.010 0.989 0.005 -MP1 H181 C18 single 1.089 0.010 0.989 0.005 -MP1 H182 C18 single 1.089 0.010 0.989 0.005 -MP1 H183 C18 single 1.089 0.010 0.989 0.005 -MP1 N2 C21 single 1.337 0.020 1.337 0.020 -MP1 N2 C24 double 1.337 0.020 1.337 0.020 -MP1 C21 C22 single 1.490 0.020 1.490 0.020 -MP1 C22 C23 double 1.490 0.020 1.490 0.020 -MP1 C26 C22 single 1.506 0.020 1.506 0.020 -MP1 C23 C24 single 1.490 0.020 1.490 0.020 -MP1 C27 C23 single 1.510 0.020 1.510 0.020 -MP1 C24 C25 single 1.483 0.020 1.483 0.020 -MP1 C25 C31 double 1.483 0.020 1.483 0.020 -MP1 H25 C25 single 1.082 0.013 0.975 0.010 -MP1 H261 C26 single 1.089 0.010 0.989 0.005 -MP1 H262 C26 single 1.089 0.010 0.989 0.005 -MP1 H263 C26 single 1.089 0.010 0.989 0.005 -MP1 C28 C27 single 1.513 0.020 1.513 0.020 -MP1 H271 C27 single 1.089 0.010 0.989 0.005 -MP1 H272 C27 single 1.089 0.010 0.989 0.005 -MP1 H281 C28 single 1.089 0.010 0.989 0.005 -MP1 H282 C28 single 1.089 0.010 0.989 0.005 -MP1 H283 C28 single 1.089 0.010 0.989 0.005 -MP1 N3 C31 single 1.337 0.020 1.337 0.020 -MP1 N3 C34 single 1.337 0.020 1.337 0.020 -MP1 C31 C32 single 1.490 0.020 1.490 0.020 -MP1 C32 C33 double 1.490 0.020 1.490 0.020 -MP1 C36 C32 single 1.506 0.020 1.506 0.020 -MP1 C33 C34 single 1.490 0.020 1.490 0.020 -MP1 C37 C33 single 1.510 0.020 1.510 0.020 -MP1 C34 C35 double 1.483 0.020 1.483 0.020 -MP1 C35 C41 single 1.483 0.020 1.483 0.020 -MP1 H35 C35 single 1.082 0.013 0.975 0.010 -MP1 H361 C36 single 1.089 0.010 0.989 0.005 -MP1 H362 C36 single 1.089 0.010 0.989 0.005 -MP1 H363 C36 single 1.089 0.010 0.989 0.005 -MP1 C38 C37 single 1.524 0.020 1.524 0.020 -MP1 H371 C37 single 1.089 0.010 0.989 0.005 -MP1 H372 C37 single 1.089 0.010 0.989 0.005 -MP1 C39 C38 single 1.510 0.020 1.510 0.020 -MP1 H381 C38 single 1.089 0.010 0.989 0.005 -MP1 H382 C38 single 1.089 0.010 0.989 0.005 -MP1 O31 C39 deloc 1.250 0.020 1.250 0.020 -MP1 O32 C39 deloc 1.250 0.020 1.250 0.020 -MP1 N4 C41 double 1.337 0.020 1.337 0.020 -MP1 N4 C44 single 1.337 0.020 1.337 0.020 -MP1 C41 C42 single 1.490 0.020 1.490 0.020 -MP1 C43 C42 double 1.490 0.020 1.490 0.020 -MP1 C42 C47 single 1.510 0.020 1.510 0.020 -MP1 C44 C43 single 1.490 0.020 1.490 0.020 -MP1 C46 C43 single 1.506 0.020 1.506 0.020 -MP1 C45 C44 double 1.483 0.020 1.483 0.020 -MP1 H45 C45 single 1.082 0.013 0.975 0.010 -MP1 H461 C46 single 1.089 0.010 0.989 0.005 -MP1 H462 C46 single 1.089 0.010 0.989 0.005 -MP1 H463 C46 single 1.089 0.010 0.989 0.005 -MP1 C47 C48 single 1.524 0.020 1.524 0.020 -MP1 H471 C47 single 1.089 0.010 0.989 0.005 -MP1 H472 C47 single 1.089 0.010 0.989 0.005 -MP1 C48 C49 single 1.510 0.020 1.510 0.020 -MP1 H481 C48 single 1.089 0.010 0.989 0.005 -MP1 H482 C48 single 1.089 0.010 0.989 0.005 -MP1 O41 C49 deloc 1.250 0.020 1.250 0.020 -MP1 C49 O42 deloc 1.250 0.020 1.250 0.020 +MP1 CU N1 SINGLE n 1.99 0.05 1.99 0.05 +MP1 CU N2 SINGLE n 1.99 0.05 1.99 0.05 +MP1 CU N3 SINGLE n 1.99 0.05 1.99 0.05 +MP1 CU N4 SINGLE n 1.99 0.05 1.99 0.05 +MP1 C1 N1 SINGLE n 1.461 0.0125 1.461 0.0125 +MP1 N1 C11 SINGLE y 1.417 0.0200 1.417 0.0200 +MP1 N1 C14 SINGLE y 1.417 0.0200 1.417 0.0200 +MP1 C11 C12 DOUBLE y 1.360 0.0100 1.360 0.0100 +MP1 C11 C45 SINGLE n 1.406 0.0200 1.406 0.0200 +MP1 C12 C13 SINGLE y 1.414 0.0200 1.414 0.0200 +MP1 C12 C16 SINGLE n 1.500 0.0107 1.500 0.0107 +MP1 C13 C14 DOUBLE y 1.403 0.0200 1.403 0.0200 +MP1 C13 C17 SINGLE n 1.509 0.0100 1.509 0.0100 +MP1 C14 C15 SINGLE n 1.406 0.0200 1.406 0.0200 +MP1 C15 C21 DOUBLE n 1.435 0.0190 1.435 0.0190 +MP1 C17 C18 SINGLE n 1.519 0.0196 1.519 0.0196 +MP1 N2 C21 SINGLE y 1.350 0.0200 1.350 0.0200 +MP1 N2 C24 DOUBLE y 1.350 0.0200 1.350 0.0200 +MP1 C21 C22 SINGLE y 1.361 0.0165 1.361 0.0165 +MP1 C22 C23 DOUBLE y 1.361 0.0149 1.361 0.0149 +MP1 C22 C26 SINGLE n 1.501 0.0106 1.501 0.0106 +MP1 C23 C24 SINGLE y 1.374 0.0147 1.374 0.0147 +MP1 C23 C27 SINGLE n 1.502 0.0103 1.502 0.0103 +MP1 C24 C25 SINGLE n 1.393 0.0200 1.393 0.0200 +MP1 C25 C31 DOUBLE n 1.393 0.0200 1.393 0.0200 +MP1 C27 C28 SINGLE n 1.522 0.0170 1.522 0.0170 +MP1 N3 C31 SINGLE y 1.350 0.0200 1.350 0.0200 +MP1 N3 C34 SINGLE y 1.350 0.0200 1.350 0.0200 +MP1 C31 C32 SINGLE y 1.361 0.0165 1.361 0.0165 +MP1 C32 C33 DOUBLE y 1.361 0.0149 1.361 0.0149 +MP1 C32 C36 SINGLE n 1.501 0.0106 1.501 0.0106 +MP1 C33 C34 SINGLE y 1.374 0.0147 1.374 0.0147 +MP1 C33 C37 SINGLE n 1.502 0.0100 1.502 0.0100 +MP1 C34 C35 DOUBLE n 1.393 0.0200 1.393 0.0200 +MP1 C35 C41 SINGLE n 1.393 0.0200 1.393 0.0200 +MP1 C37 C38 SINGLE n 1.526 0.0100 1.526 0.0100 +MP1 C38 C39 SINGLE n 1.526 0.0100 1.526 0.0100 +MP1 C39 O31 SINGLE n 1.249 0.0161 1.249 0.0161 +MP1 C39 O32 DOUBLE n 1.249 0.0161 1.249 0.0161 +MP1 N4 C41 DOUBLE y 1.350 0.0200 1.350 0.0200 +MP1 N4 C44 SINGLE y 1.350 0.0200 1.350 0.0200 +MP1 C41 C42 SINGLE y 1.374 0.0147 1.374 0.0147 +MP1 C42 C43 DOUBLE y 1.361 0.0149 1.361 0.0149 +MP1 C42 C47 SINGLE n 1.502 0.0100 1.502 0.0100 +MP1 C43 C44 SINGLE y 1.361 0.0165 1.361 0.0165 +MP1 C43 C46 SINGLE n 1.501 0.0106 1.501 0.0106 +MP1 C44 C45 DOUBLE n 1.435 0.0190 1.435 0.0190 +MP1 C47 C48 SINGLE n 1.526 0.0100 1.526 0.0100 +MP1 C48 C49 SINGLE n 1.526 0.0100 1.526 0.0100 +MP1 C49 O41 SINGLE n 1.249 0.0161 1.249 0.0161 +MP1 C49 O42 DOUBLE n 1.249 0.0161 1.249 0.0161 +MP1 C1 H11 SINGLE n 1.092 0.0100 0.970 0.0160 +MP1 C1 H12 SINGLE n 1.092 0.0100 0.970 0.0160 +MP1 C1 H13 SINGLE n 1.092 0.0100 0.970 0.0160 +MP1 C15 H15 SINGLE n 1.085 0.0150 0.944 0.0100 +MP1 C16 H161 SINGLE n 1.092 0.0100 0.969 0.0149 +MP1 C16 H162 SINGLE n 1.092 0.0100 0.969 0.0149 +MP1 C16 H163 SINGLE n 1.092 0.0100 0.969 0.0149 +MP1 C17 H171 SINGLE n 1.092 0.0100 0.987 0.0188 +MP1 C17 H172 SINGLE n 1.092 0.0100 0.987 0.0188 +MP1 C18 H181 SINGLE n 1.092 0.0100 0.974 0.0161 +MP1 C18 H182 SINGLE n 1.092 0.0100 0.974 0.0161 +MP1 C18 H183 SINGLE n 1.092 0.0100 0.974 0.0161 +MP1 C25 H25 SINGLE n 1.085 0.0150 0.948 0.0107 +MP1 C26 H261 SINGLE n 1.092 0.0100 0.971 0.0135 +MP1 C26 H262 SINGLE n 1.092 0.0100 0.971 0.0135 +MP1 C26 H263 SINGLE n 1.092 0.0100 0.971 0.0135 +MP1 C27 H271 SINGLE n 1.092 0.0100 0.985 0.0107 +MP1 C27 H272 SINGLE n 1.092 0.0100 0.985 0.0107 +MP1 C28 H281 SINGLE n 1.092 0.0100 0.975 0.0134 +MP1 C28 H282 SINGLE n 1.092 0.0100 0.975 0.0134 +MP1 C28 H283 SINGLE n 1.092 0.0100 0.975 0.0134 +MP1 C35 H35 SINGLE n 1.085 0.0150 0.948 0.0107 +MP1 C36 H361 SINGLE n 1.092 0.0100 0.971 0.0135 +MP1 C36 H362 SINGLE n 1.092 0.0100 0.971 0.0135 +MP1 C36 H363 SINGLE n 1.092 0.0100 0.971 0.0135 +MP1 C37 H371 SINGLE n 1.092 0.0100 0.983 0.0149 +MP1 C37 H372 SINGLE n 1.092 0.0100 0.983 0.0149 +MP1 C38 H381 SINGLE n 1.092 0.0100 0.985 0.0125 +MP1 C38 H382 SINGLE n 1.092 0.0100 0.985 0.0125 +MP1 C45 H45 SINGLE n 1.085 0.0150 0.944 0.0100 +MP1 C46 H461 SINGLE n 1.092 0.0100 0.971 0.0135 +MP1 C46 H462 SINGLE n 1.092 0.0100 0.971 0.0135 +MP1 C46 H463 SINGLE n 1.092 0.0100 0.971 0.0135 +MP1 C47 H471 SINGLE n 1.092 0.0100 0.983 0.0149 +MP1 C47 H472 SINGLE n 1.092 0.0100 0.983 0.0149 +MP1 C48 H481 SINGLE n 1.092 0.0100 0.985 0.0125 +MP1 C48 H482 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -302,171 +389,171 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MP1 O42 C49 O41 123.000 3.000 -MP1 O42 C49 C48 118.500 3.000 -MP1 O41 C49 C48 118.500 3.000 -MP1 C49 C48 H481 109.470 3.000 -MP1 C49 C48 H482 109.470 3.000 -MP1 C49 C48 C47 109.470 3.000 -MP1 H481 C48 H482 107.900 3.000 -MP1 H481 C48 C47 109.470 3.000 -MP1 H482 C48 C47 109.470 3.000 -MP1 C48 C47 H471 109.470 3.000 -MP1 C48 C47 H472 109.470 3.000 -MP1 C48 C47 C42 109.470 3.000 -MP1 H471 C47 H472 107.900 3.000 -MP1 H471 C47 C42 109.470 3.000 -MP1 H472 C47 C42 109.470 3.000 -MP1 C47 C42 C43 126.000 3.000 -MP1 C47 C42 C41 126.000 3.000 -MP1 C43 C42 C41 108.000 3.000 -MP1 C42 C43 C46 126.000 3.000 -MP1 C42 C43 C44 108.000 3.000 -MP1 C46 C43 C44 126.000 3.000 -MP1 C43 C46 H463 109.470 3.000 -MP1 C43 C46 H462 109.470 3.000 -MP1 C43 C46 H461 109.470 3.000 -MP1 H463 C46 H462 109.470 3.000 -MP1 H463 C46 H461 109.470 3.000 -MP1 H462 C46 H461 109.470 3.000 -MP1 C43 C44 C45 117.000 3.000 -MP1 C43 C44 N4 108.000 3.000 -MP1 C45 C44 N4 108.000 3.000 -MP1 C44 C45 H45 120.000 3.000 -MP1 C44 C45 C11 120.000 3.000 -MP1 H45 C45 C11 120.000 3.000 -MP1 C45 C11 N1 108.000 3.000 -MP1 C45 C11 C12 117.000 3.000 -MP1 N1 C11 C12 108.000 3.000 -MP1 C44 N4 CU 108.000 3.000 -MP1 C44 N4 C41 108.000 3.000 -MP1 CU N4 C41 108.000 3.000 -MP1 N4 CU N1 90.000 3.000 -MP1 N4 CU N2 180.000 3.000 -MP1 N4 CU N3 90.000 3.000 -MP1 N1 CU N2 90.000 3.000 -MP1 N1 CU N3 180.000 3.000 -MP1 N2 CU N3 90.000 3.000 -MP1 C42 C41 C35 117.000 3.000 -MP1 C42 C41 N4 108.000 3.000 -MP1 C35 C41 N4 108.000 3.000 -MP1 C41 C35 H35 120.000 3.000 -MP1 C41 C35 C34 120.000 3.000 -MP1 H35 C35 C34 120.000 3.000 -MP1 C35 C34 N3 108.000 3.000 -MP1 C35 C34 C33 117.000 3.000 -MP1 N3 C34 C33 108.000 3.000 -MP1 C34 N3 CU 108.000 3.000 -MP1 C34 N3 C31 108.000 3.000 -MP1 CU N3 C31 108.000 3.000 -MP1 C34 C33 C37 126.000 3.000 -MP1 C34 C33 C32 108.000 3.000 -MP1 C37 C33 C32 126.000 3.000 -MP1 C33 C37 H371 109.470 3.000 -MP1 C33 C37 H372 109.470 3.000 -MP1 C33 C37 C38 109.470 3.000 -MP1 H371 C37 H372 107.900 3.000 -MP1 H371 C37 C38 109.470 3.000 -MP1 H372 C37 C38 109.470 3.000 -MP1 C37 C38 H381 109.470 3.000 -MP1 C37 C38 H382 109.470 3.000 -MP1 C37 C38 C39 109.470 3.000 -MP1 H381 C38 H382 107.900 3.000 -MP1 H381 C38 C39 109.470 3.000 -MP1 H382 C38 C39 109.470 3.000 -MP1 C38 C39 O32 118.500 3.000 -MP1 C38 C39 O31 118.500 3.000 -MP1 O32 C39 O31 123.000 3.000 -MP1 C33 C32 C36 126.000 3.000 -MP1 C33 C32 C31 108.000 3.000 -MP1 C36 C32 C31 126.000 3.000 -MP1 C32 C36 H363 109.470 3.000 -MP1 C32 C36 H362 109.470 3.000 -MP1 C32 C36 H361 109.470 3.000 -MP1 H363 C36 H362 109.470 3.000 -MP1 H363 C36 H361 109.470 3.000 -MP1 H362 C36 H361 109.470 3.000 -MP1 C32 C31 C25 117.000 3.000 -MP1 C32 C31 N3 108.000 3.000 -MP1 C25 C31 N3 108.000 3.000 -MP1 C31 C25 H25 120.000 3.000 -MP1 C31 C25 C24 120.000 3.000 -MP1 H25 C25 C24 120.000 3.000 -MP1 C25 C24 N2 108.000 3.000 -MP1 C25 C24 C23 117.000 3.000 -MP1 N2 C24 C23 108.000 3.000 -MP1 C24 N2 CU 108.000 3.000 -MP1 C24 N2 C21 108.000 3.000 -MP1 CU N2 C21 108.000 3.000 -MP1 C24 C23 C27 126.000 3.000 -MP1 C24 C23 C22 108.000 3.000 -MP1 C27 C23 C22 126.000 3.000 -MP1 C23 C27 H271 109.470 3.000 -MP1 C23 C27 H272 109.470 3.000 -MP1 C23 C27 C28 109.470 3.000 -MP1 H271 C27 H272 107.900 3.000 -MP1 H271 C27 C28 109.470 3.000 -MP1 H272 C27 C28 109.470 3.000 -MP1 C27 C28 H283 109.470 3.000 -MP1 C27 C28 H282 109.470 3.000 -MP1 C27 C28 H281 109.470 3.000 -MP1 H283 C28 H282 109.470 3.000 -MP1 H283 C28 H281 109.470 3.000 -MP1 H282 C28 H281 109.470 3.000 -MP1 C23 C22 C26 126.000 3.000 -MP1 C23 C22 C21 108.000 3.000 -MP1 C26 C22 C21 126.000 3.000 -MP1 C22 C26 H263 109.470 3.000 -MP1 C22 C26 H262 109.470 3.000 -MP1 C22 C26 H261 109.470 3.000 -MP1 H263 C26 H262 109.470 3.000 -MP1 H263 C26 H261 109.470 3.000 -MP1 H262 C26 H261 109.470 3.000 -MP1 C22 C21 C15 117.000 3.000 -MP1 C22 C21 N2 108.000 3.000 -MP1 C15 C21 N2 108.000 3.000 -MP1 C21 C15 H15 120.000 3.000 -MP1 C21 C15 C14 120.000 3.000 -MP1 H15 C15 C14 120.000 3.000 -MP1 C15 C14 N1 108.000 3.000 -MP1 C15 C14 C13 117.000 3.000 -MP1 N1 C14 C13 108.000 3.000 -MP1 C14 N1 C1 109.500 3.000 -MP1 C14 N1 CU 109.500 3.000 -MP1 C14 N1 C11 109.500 3.000 -MP1 CU N1 C11 109.500 3.000 -MP1 C1 N1 CU 109.500 3.000 -MP1 C1 N1 C11 109.500 3.000 -MP1 N1 C1 H13 109.470 3.000 -MP1 N1 C1 H12 109.470 3.000 -MP1 N1 C1 H11 109.470 3.000 -MP1 H13 C1 H12 109.470 3.000 -MP1 H13 C1 H11 109.470 3.000 -MP1 H12 C1 H11 109.470 3.000 -MP1 C14 C13 C17 126.000 3.000 -MP1 C14 C13 C12 108.000 3.000 -MP1 C17 C13 C12 126.000 3.000 -MP1 C13 C17 H171 109.470 3.000 -MP1 C13 C17 H172 109.470 3.000 -MP1 C13 C17 C18 109.470 3.000 -MP1 H171 C17 H172 107.900 3.000 -MP1 H171 C17 C18 109.470 3.000 -MP1 H172 C17 C18 109.470 3.000 -MP1 C17 C18 H183 109.470 3.000 -MP1 C17 C18 H182 109.470 3.000 -MP1 C17 C18 H181 109.470 3.000 -MP1 H183 C18 H182 109.470 3.000 -MP1 H183 C18 H181 109.470 3.000 -MP1 H182 C18 H181 109.470 3.000 -MP1 C13 C12 C16 126.000 3.000 -MP1 C13 C12 C11 108.000 3.000 -MP1 C16 C12 C11 126.000 3.000 -MP1 C12 C16 H163 109.470 3.000 -MP1 C12 C16 H162 109.470 3.000 -MP1 C12 C16 H161 109.470 3.000 -MP1 H163 C16 H162 109.470 3.000 -MP1 H163 C16 H161 109.470 3.000 -MP1 H162 C16 H161 109.470 3.000 +MP1 CU N1 C1 109.47 5.0 +MP1 CU N1 C11 109.47 5.0 +MP1 CU N1 C14 109.47 5.0 +MP1 CU N2 C21 127.3755 5.0 +MP1 CU N2 C24 127.3755 5.0 +MP1 CU N3 C31 127.3755 5.0 +MP1 CU N3 C34 127.3755 5.0 +MP1 CU N4 C41 127.3755 5.0 +MP1 CU N4 C44 127.3755 5.0 +MP1 N1 C1 H11 109.462 1.50 +MP1 N1 C1 H12 109.462 1.50 +MP1 N1 C1 H13 109.462 1.50 +MP1 H11 C1 H12 109.447 1.93 +MP1 H11 C1 H13 109.447 1.93 +MP1 H12 C1 H13 109.447 1.93 +MP1 C1 N1 C11 119.650 3.00 +MP1 C1 N1 C14 119.650 3.00 +MP1 C11 N1 C14 110.384 3.00 +MP1 N1 C11 C12 108.697 3.00 +MP1 N1 C11 C45 123.178 3.00 +MP1 C12 C11 C45 128.125 3.00 +MP1 C11 C12 C13 108.867 1.50 +MP1 C11 C12 C16 124.158 1.50 +MP1 C13 C12 C16 126.975 3.00 +MP1 C12 C13 C14 107.903 1.50 +MP1 C12 C13 C17 127.237 1.50 +MP1 C14 C13 C17 124.861 3.00 +MP1 N1 C14 C13 108.697 3.00 +MP1 N1 C14 C15 123.178 3.00 +MP1 C13 C14 C15 128.125 3.00 +MP1 C14 C15 C21 131.370 3.00 +MP1 C14 C15 H15 114.172 3.00 +MP1 C21 C15 H15 114.458 3.00 +MP1 C12 C16 H161 109.573 1.50 +MP1 C12 C16 H162 109.573 1.50 +MP1 C12 C16 H163 109.573 1.50 +MP1 H161 C16 H162 109.306 2.10 +MP1 H161 C16 H163 109.306 2.10 +MP1 H162 C16 H163 109.306 2.10 +MP1 C13 C17 C18 112.759 2.08 +MP1 C13 C17 H171 110.079 3.00 +MP1 C13 C17 H172 110.079 3.00 +MP1 C18 C17 H171 108.594 3.00 +MP1 C18 C17 H172 108.594 3.00 +MP1 H171 C17 H172 107.123 3.00 +MP1 C17 C18 H181 109.703 3.00 +MP1 C17 C18 H182 109.703 3.00 +MP1 C17 C18 H183 109.703 3.00 +MP1 H181 C18 H182 109.357 2.19 +MP1 H181 C18 H183 109.357 2.19 +MP1 H182 C18 H183 109.357 2.19 +MP1 C21 N2 C24 105.249 3.00 +MP1 C15 C21 N2 122.751 3.00 +MP1 C15 C21 C22 128.506 3.00 +MP1 N2 C21 C22 108.743 1.50 +MP1 C21 C22 C23 108.632 3.00 +MP1 C21 C22 C26 126.624 1.50 +MP1 C23 C22 C26 124.744 3.00 +MP1 C22 C23 C24 108.632 3.00 +MP1 C22 C23 C27 125.891 1.50 +MP1 C24 C23 C27 125.476 3.00 +MP1 N2 C24 C23 108.743 1.50 +MP1 N2 C24 C25 122.751 3.00 +MP1 C23 C24 C25 128.506 3.00 +MP1 C24 C25 C31 124.237 3.00 +MP1 C24 C25 H25 117.882 3.00 +MP1 C31 C25 H25 117.882 3.00 +MP1 C22 C26 H261 109.572 1.50 +MP1 C22 C26 H262 109.572 1.50 +MP1 C22 C26 H263 109.572 1.50 +MP1 H261 C26 H262 109.322 1.87 +MP1 H261 C26 H263 109.322 1.87 +MP1 H262 C26 H263 109.322 1.87 +MP1 C23 C27 C28 112.705 1.50 +MP1 C23 C27 H271 109.068 1.50 +MP1 C23 C27 H272 109.068 1.50 +MP1 C28 C27 H271 108.996 1.50 +MP1 C28 C27 H272 108.996 1.50 +MP1 H271 C27 H272 107.849 1.50 +MP1 C27 C28 H281 109.532 1.50 +MP1 C27 C28 H282 109.532 1.50 +MP1 C27 C28 H283 109.532 1.50 +MP1 H281 C28 H282 109.323 2.47 +MP1 H281 C28 H283 109.323 2.47 +MP1 H282 C28 H283 109.323 2.47 +MP1 C31 N3 C34 105.249 3.00 +MP1 C25 C31 N3 122.751 3.00 +MP1 C25 C31 C32 128.506 3.00 +MP1 N3 C31 C32 108.743 1.50 +MP1 C31 C32 C33 108.632 3.00 +MP1 C31 C32 C36 126.624 1.50 +MP1 C33 C32 C36 124.744 3.00 +MP1 C32 C33 C34 108.632 3.00 +MP1 C32 C33 C37 125.990 1.50 +MP1 C34 C33 C37 125.377 3.00 +MP1 N3 C34 C33 108.743 1.50 +MP1 N3 C34 C35 122.751 3.00 +MP1 C33 C34 C35 128.506 3.00 +MP1 C34 C35 C41 124.237 3.00 +MP1 C34 C35 H35 117.882 3.00 +MP1 C41 C35 H35 117.882 3.00 +MP1 C32 C36 H361 109.572 1.50 +MP1 C32 C36 H362 109.572 1.50 +MP1 C32 C36 H363 109.572 1.50 +MP1 H361 C36 H362 109.322 1.87 +MP1 H361 C36 H363 109.322 1.87 +MP1 H362 C36 H363 109.322 1.87 +MP1 C33 C37 C38 113.932 3.00 +MP1 C33 C37 H371 109.001 1.50 +MP1 C33 C37 H372 109.001 1.50 +MP1 C38 C37 H371 108.631 1.50 +MP1 C38 C37 H372 108.631 1.50 +MP1 H371 C37 H372 107.419 2.31 +MP1 C37 C38 C39 114.716 3.00 +MP1 C37 C38 H381 108.790 1.50 +MP1 C37 C38 H382 108.790 1.50 +MP1 C39 C38 H381 108.586 1.50 +MP1 C39 C38 H382 108.586 1.50 +MP1 H381 C38 H382 107.505 1.50 +MP1 C38 C39 O31 117.968 3.00 +MP1 C38 C39 O32 117.968 3.00 +MP1 O31 C39 O32 124.063 1.82 +MP1 C41 N4 C44 105.249 3.00 +MP1 C35 C41 N4 122.751 3.00 +MP1 C35 C41 C42 128.506 3.00 +MP1 N4 C41 C42 108.743 1.50 +MP1 C41 C42 C43 108.632 3.00 +MP1 C41 C42 C47 125.377 3.00 +MP1 C43 C42 C47 125.990 1.50 +MP1 C42 C43 C44 108.632 3.00 +MP1 C42 C43 C46 124.744 3.00 +MP1 C44 C43 C46 126.624 1.50 +MP1 N4 C44 C43 108.743 1.50 +MP1 N4 C44 C45 122.751 3.00 +MP1 C43 C44 C45 128.506 3.00 +MP1 C11 C45 C44 131.370 3.00 +MP1 C11 C45 H45 114.172 3.00 +MP1 C44 C45 H45 114.458 3.00 +MP1 C43 C46 H461 109.572 1.50 +MP1 C43 C46 H462 109.572 1.50 +MP1 C43 C46 H463 109.572 1.50 +MP1 H461 C46 H462 109.322 1.87 +MP1 H461 C46 H463 109.322 1.87 +MP1 H462 C46 H463 109.322 1.87 +MP1 C42 C47 C48 113.932 3.00 +MP1 C42 C47 H471 109.001 1.50 +MP1 C42 C47 H472 109.001 1.50 +MP1 C48 C47 H471 108.631 1.50 +MP1 C48 C47 H472 108.631 1.50 +MP1 H471 C47 H472 107.419 2.31 +MP1 C47 C48 C49 114.716 3.00 +MP1 C47 C48 H481 108.790 1.50 +MP1 C47 C48 H482 108.790 1.50 +MP1 C49 C48 H481 108.586 1.50 +MP1 C49 C48 H482 108.586 1.50 +MP1 H481 C48 H482 107.505 1.50 +MP1 C48 C49 O41 117.968 3.00 +MP1 C48 C49 O42 117.968 3.00 +MP1 O41 C49 O42 124.063 1.82 +MP1 N3 CU N2 90.1 5.84 +MP1 N3 CU N1 180.0 9.61 +MP1 N3 CU N4 90.1 5.84 +MP1 N2 CU N1 90.1 5.84 +MP1 N2 CU N4 180.0 9.61 +MP1 N1 CU N4 90.1 5.84 loop_ _chem_comp_tor.comp_id @@ -478,138 +565,161 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MP1 var_1 O42 C49 C48 C47 90.085 20.000 3 -MP1 var_2 C49 C48 C47 C42 178.684 20.000 3 -MP1 var_3 C48 C47 C42 C41 -84.791 20.000 2 -MP1 CONST_1 C47 C42 C43 C44 180.000 0.000 0 -MP1 var_4 C42 C43 C46 H461 -179.987 20.000 1 -MP1 CONST_2 C42 C43 C44 N4 0.000 0.000 0 -MP1 var_5 C43 C44 C45 C11 180.000 20.000 1 -MP1 var_6 C44 C45 C11 N1 -30.000 20.000 1 -MP1 CONST_3 C45 C11 C12 C13 180.000 0.000 0 -MP1 CONST_4 C43 C44 N4 CU 180.000 0.000 0 -MP1 CONST_5 C44 N4 C41 C42 0.000 0.000 0 -MP1 var_7 C44 N4 CU N1 0.000 20.000 1 -MP1 var_8 C11 N1 CU N4 0.000 20.000 1 -MP1 var_9 C21 N2 CU N1 0.000 20.000 1 -MP1 var_10 C34 N3 CU N4 0.000 20.000 1 -MP1 CONST_6 C47 C42 C41 C35 0.000 0.000 0 -MP1 var_11 C42 C41 C35 C34 180.000 20.000 1 -MP1 var_12 C41 C35 C34 C33 180.000 20.000 1 -MP1 CONST_7 C35 C34 N3 CU 0.000 0.000 0 -MP1 CONST_8 C34 N3 C31 C32 0.000 0.000 0 -MP1 CONST_9 C35 C34 C33 C32 180.000 0.000 0 -MP1 var_13 C34 C33 C37 C38 -91.034 20.000 2 -MP1 var_14 C33 C37 C38 C39 179.243 20.000 3 -MP1 var_15 C37 C38 C39 O31 104.449 20.000 3 -MP1 CONST_10 C34 C33 C32 C31 0.000 0.000 0 -MP1 var_16 C33 C32 C36 H361 -19.357 20.000 1 -MP1 CONST_11 C33 C32 C31 C25 180.000 0.000 0 -MP1 var_17 C32 C31 C25 C24 180.000 20.000 1 -MP1 var_18 C31 C25 C24 C23 180.000 20.000 1 -MP1 CONST_12 C25 C24 N2 CU 0.000 0.000 0 -MP1 CONST_13 C24 N2 C21 C22 0.000 0.000 0 -MP1 CONST_14 C25 C24 C23 C22 180.000 0.000 0 -MP1 var_19 C24 C23 C27 C28 -103.352 20.000 2 -MP1 var_20 C23 C27 C28 H281 179.946 20.000 3 -MP1 CONST_15 C24 C23 C22 C21 0.000 0.000 0 -MP1 var_21 C23 C22 C26 H261 1.722 20.000 1 -MP1 CONST_16 C23 C22 C21 C15 180.000 0.000 0 -MP1 var_22 C22 C21 C15 C14 180.000 20.000 1 -MP1 var_23 C21 C15 C14 C13 -150.000 20.000 1 -MP1 var_24 C15 C14 N1 C1 60.000 20.000 1 -MP1 CONST_17 C14 N1 C11 C45 180.000 0.000 0 -MP1 var_25 C14 N1 C1 H11 68.237 20.000 1 -MP1 CONST_18 C15 C14 C13 C12 180.000 0.000 0 -MP1 var_26 C14 C13 C17 C18 -121.308 20.000 2 -MP1 var_27 C13 C17 C18 H181 -179.991 20.000 3 -MP1 CONST_19 C14 C13 C12 C16 180.000 0.000 0 -MP1 var_28 C13 C12 C16 H161 -2.085 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -MP1 chir_01 N1 CU C1 C11 positiv -MP1 chir_02 CU N4 N2 N1 cross2 +MP1 sp3_sp3_1 C11 N1 C1 H11 150.000 10.0 6 +MP1 const_0 C15 C21 N2 C24 180.000 0.0 1 +MP1 const_1 C25 C24 N2 C21 180.000 0.0 1 +MP1 const_2 C15 C21 C22 C26 0.000 0.0 1 +MP1 const_3 C26 C22 C23 C27 0.000 0.0 1 +MP1 sp2_sp3_1 C21 C22 C26 H261 150.000 20.0 6 +MP1 const_4 C27 C23 C24 C25 0.000 0.0 1 +MP1 sp2_sp3_2 C22 C23 C27 C28 -90.000 20.0 6 +MP1 sp2_sp2_1 N2 C24 C25 C31 0.000 5.0 2 +MP1 sp2_sp2_2 C24 C25 C31 N3 0.000 5.0 2 +MP1 sp3_sp3_2 C23 C27 C28 H281 180.000 10.0 3 +MP1 const_5 C25 C31 N3 C34 180.000 0.0 1 +MP1 const_6 C35 C34 N3 C31 180.000 0.0 1 +MP1 sp2_sp3_3 C45 C11 N1 C1 0.000 20.0 2 +MP1 sp2_sp3_4 C15 C14 N1 C1 0.000 20.0 2 +MP1 const_7 C25 C31 C32 C36 0.000 0.0 1 +MP1 const_8 C36 C32 C33 C37 0.000 0.0 1 +MP1 sp2_sp3_5 C31 C32 C36 H361 150.000 20.0 6 +MP1 const_9 C37 C33 C34 C35 0.000 0.0 1 +MP1 sp2_sp3_6 C32 C33 C37 C38 -90.000 20.0 6 +MP1 sp2_sp2_3 N3 C34 C35 C41 0.000 5.0 2 +MP1 sp2_sp2_4 C34 C35 C41 N4 0.000 5.0 2 +MP1 sp3_sp3_3 C33 C37 C38 C39 180.000 10.0 3 +MP1 sp2_sp3_7 O31 C39 C38 C37 120.000 20.0 6 +MP1 sp2_sp2_5 C45 C11 C12 C16 0.000 5.0 1 +MP1 sp2_sp2_6 N1 C11 C45 C44 180.000 5.0 2 +MP1 const_10 C35 C41 N4 C44 180.000 0.0 1 +MP1 const_11 C45 C44 N4 C41 180.000 0.0 1 +MP1 const_12 C35 C41 C42 C47 0.000 0.0 1 +MP1 const_13 C47 C42 C43 C46 0.000 0.0 1 +MP1 sp2_sp3_8 C41 C42 C47 C48 -90.000 20.0 6 +MP1 const_14 C46 C43 C44 C45 0.000 0.0 1 +MP1 sp2_sp3_9 C42 C43 C46 H461 150.000 20.0 6 +MP1 sp2_sp2_7 N4 C44 C45 C11 0.000 5.0 2 +MP1 sp3_sp3_4 C42 C47 C48 C49 180.000 10.0 3 +MP1 sp2_sp3_10 O41 C49 C48 C47 120.000 20.0 6 +MP1 sp2_sp2_8 C16 C12 C13 C17 0.000 5.0 1 +MP1 sp2_sp3_11 C11 C12 C16 H161 150.000 20.0 6 +MP1 sp2_sp2_9 C17 C13 C14 C15 0.000 5.0 1 +MP1 sp2_sp3_12 C12 C13 C17 C18 -90.000 20.0 6 +MP1 sp2_sp2_10 N1 C14 C15 C21 180.000 5.0 2 +MP1 sp2_sp2_11 C14 C15 C21 N2 0.000 5.0 2 +MP1 sp3_sp3_5 C13 C17 C18 H181 180.000 10.0 3 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -MP1 plan-1 C11 0.020 -MP1 plan-1 N1 0.020 -MP1 plan-1 C12 0.020 -MP1 plan-1 C45 0.020 -MP1 plan-1 C13 0.020 -MP1 plan-1 C14 0.020 -MP1 plan-1 C16 0.020 -MP1 plan-1 C17 0.020 -MP1 plan-1 C15 0.020 -MP1 plan-1 H45 0.020 -MP1 plan-1 H15 0.020 -MP1 plan-2 C15 0.020 -MP1 plan-2 C14 0.020 -MP1 plan-2 C21 0.020 -MP1 plan-2 H15 0.020 -MP1 plan-3 N2 0.020 -MP1 plan-3 CU 0.020 -MP1 plan-3 C21 0.020 -MP1 plan-3 C24 0.020 -MP1 plan-3 C22 0.020 -MP1 plan-3 C23 0.020 -MP1 plan-3 C15 0.020 -MP1 plan-3 C26 0.020 -MP1 plan-3 C27 0.020 -MP1 plan-3 C25 0.020 -MP1 plan-3 H15 0.020 -MP1 plan-3 H25 0.020 -MP1 plan-4 C25 0.020 -MP1 plan-4 C24 0.020 -MP1 plan-4 C31 0.020 -MP1 plan-4 H25 0.020 -MP1 plan-5 N3 0.020 -MP1 plan-5 CU 0.020 -MP1 plan-5 C31 0.020 -MP1 plan-5 C34 0.020 -MP1 plan-5 C32 0.020 -MP1 plan-5 C33 0.020 -MP1 plan-5 C25 0.020 -MP1 plan-5 C36 0.020 -MP1 plan-5 C37 0.020 -MP1 plan-5 C35 0.020 -MP1 plan-5 H25 0.020 -MP1 plan-5 H35 0.020 -MP1 plan-6 C35 0.020 -MP1 plan-6 C34 0.020 -MP1 plan-6 C41 0.020 -MP1 plan-6 H35 0.020 -MP1 plan-7 C39 0.020 -MP1 plan-7 C38 0.020 -MP1 plan-7 O31 0.020 -MP1 plan-7 O32 0.020 -MP1 plan-8 N4 0.020 -MP1 plan-8 CU 0.020 -MP1 plan-8 C41 0.020 -MP1 plan-8 C44 0.020 -MP1 plan-8 C42 0.020 -MP1 plan-8 C43 0.020 -MP1 plan-8 C35 0.020 -MP1 plan-8 C47 0.020 -MP1 plan-8 C46 0.020 -MP1 plan-8 C45 0.020 -MP1 plan-8 H35 0.020 -MP1 plan-8 H45 0.020 -MP1 plan-9 C45 0.020 -MP1 plan-9 C11 0.020 -MP1 plan-9 C44 0.020 -MP1 plan-9 H45 0.020 -MP1 plan-10 C49 0.020 +MP1 plan-11 CU 0.060 +MP1 plan-11 N2 0.060 +MP1 plan-11 C21 0.060 +MP1 plan-11 C24 0.060 +MP1 plan-12 CU 0.060 +MP1 plan-12 N3 0.060 +MP1 plan-12 C31 0.060 +MP1 plan-12 C34 0.060 +MP1 plan-13 CU 0.060 +MP1 plan-13 N4 0.060 +MP1 plan-13 C41 0.060 +MP1 plan-13 C44 0.060 +MP1 plan-1 C15 0.020 +MP1 plan-1 C21 0.020 +MP1 plan-1 C22 0.020 +MP1 plan-1 C23 0.020 +MP1 plan-1 C24 0.020 +MP1 plan-1 C25 0.020 +MP1 plan-1 C26 0.020 +MP1 plan-1 C27 0.020 +MP1 plan-1 N2 0.020 +MP1 plan-2 C25 0.020 +MP1 plan-2 C31 0.020 +MP1 plan-2 C32 0.020 +MP1 plan-2 C33 0.020 +MP1 plan-2 C34 0.020 +MP1 plan-2 C35 0.020 +MP1 plan-2 C36 0.020 +MP1 plan-2 C37 0.020 +MP1 plan-2 N3 0.020 +MP1 plan-3 C11 0.020 +MP1 plan-3 C12 0.020 +MP1 plan-3 C13 0.020 +MP1 plan-3 C14 0.020 +MP1 plan-3 C15 0.020 +MP1 plan-3 C16 0.020 +MP1 plan-3 C17 0.020 +MP1 plan-3 C45 0.020 +MP1 plan-3 N1 0.020 +MP1 plan-4 C35 0.020 +MP1 plan-4 C41 0.020 +MP1 plan-4 C42 0.020 +MP1 plan-4 C43 0.020 +MP1 plan-4 C44 0.020 +MP1 plan-4 C45 0.020 +MP1 plan-4 C46 0.020 +MP1 plan-4 C47 0.020 +MP1 plan-4 N4 0.020 +MP1 plan-5 C14 0.020 +MP1 plan-5 C15 0.020 +MP1 plan-5 C21 0.020 +MP1 plan-5 H15 0.020 +MP1 plan-6 C24 0.020 +MP1 plan-6 C25 0.020 +MP1 plan-6 C31 0.020 +MP1 plan-6 H25 0.020 +MP1 plan-7 C34 0.020 +MP1 plan-7 C35 0.020 +MP1 plan-7 C41 0.020 +MP1 plan-7 H35 0.020 +MP1 plan-8 C38 0.020 +MP1 plan-8 C39 0.020 +MP1 plan-8 O31 0.020 +MP1 plan-8 O32 0.020 +MP1 plan-9 C11 0.020 +MP1 plan-9 C44 0.020 +MP1 plan-9 C45 0.020 +MP1 plan-9 H45 0.020 MP1 plan-10 C48 0.020 +MP1 plan-10 C49 0.020 MP1 plan-10 O41 0.020 MP1 plan-10 O42 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MP1 ring-1 N2 YES +MP1 ring-1 C21 YES +MP1 ring-1 C22 YES +MP1 ring-1 C23 YES +MP1 ring-1 C24 YES +MP1 ring-2 N3 YES +MP1 ring-2 C31 YES +MP1 ring-2 C32 YES +MP1 ring-2 C33 YES +MP1 ring-2 C34 YES +MP1 ring-3 N1 YES +MP1 ring-3 C11 YES +MP1 ring-3 C12 YES +MP1 ring-3 C13 YES +MP1 ring-3 C14 YES +MP1 ring-4 N4 YES +MP1 ring-4 C41 YES +MP1 ring-4 C42 YES +MP1 ring-4 C43 YES +MP1 ring-4 C44 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MP1 acedrg 312 'dictionary generator' +MP1 'acedrg_database' 12 'data source' +MP1 rdkit 2019.09.1 'Chemoinformatics tool' +MP1 servalcat 0.4.93 'optimization tool' +MP1 metalCoord 0.1.68 'metal coordination analysis' diff --git a/m/MQP.cif b/m/MQP.cif new file mode 100644 index 000000000..fda4bcb4b --- /dev/null +++ b/m/MQP.cif @@ -0,0 +1,687 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +MQP MQP "[5,10,15,20-tetraphenylporphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]iron" NON-POLYMER 76 48 . + +data_comp_MQP +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +MQP FE FE FE FE 2.00 -9.729 31.647 -5.073 +MQP CAZ CAZ C CR16 0 -6.151 27.794 -7.650 +MQP CBA CBA C CR16 0 -5.098 27.070 -8.183 +MQP CBB CBB C CR16 0 -3.832 27.603 -8.202 +MQP CBC CBC C CR16 0 -3.617 28.866 -7.706 +MQP CBD CBD C CR16 0 -4.666 29.594 -7.170 +MQP CAY CAY C CR6 0 -5.970 29.103 -7.206 +MQP CAA CAA C C 0 -7.112 29.871 -6.578 +MQP CAJ CAJ C CR5 0 -6.984 30.197 -5.187 +MQP CAK CAK C CR15 0 -6.099 29.614 -4.285 +MQP CAL CAL C CR15 0 -6.322 30.129 -3.079 +MQP CAM CAM C CR5 0 -7.355 31.052 -3.174 +MQP NAN NAN N NRD5 -1 -7.827 31.026 -4.471 +MQP CAH CAH C CR5 0 -8.283 30.100 -7.380 +MQP NAI NAI N NRD5 1 -9.425 30.761 -6.960 +MQP CAG CAG C CR15 0 -8.473 29.731 -8.706 +MQP CAF CAF C CR15 0 -9.683 30.121 -9.090 +MQP CAE CAE C CR5 0 -10.299 30.783 -8.035 +MQP CAD CAD C C 0 -11.619 31.350 -8.010 +MQP CBQ CBQ C CR6 0 -12.489 31.277 -9.245 +MQP CBR CBR C CR16 0 -13.720 30.624 -9.201 +MQP CBS CBS C CR16 0 -14.511 30.516 -10.333 +MQP CBT CBT C CR16 0 -14.061 30.993 -11.541 +MQP CBU CBU C CR16 0 -12.827 31.592 -11.620 +MQP CBV CBV C CR16 0 -12.031 31.701 -10.492 +MQP CAW CAW C CR5 0 -12.142 32.178 -6.959 +MQP NAX NAX N NRD5 -1 -11.621 32.290 -5.682 +MQP CAV CAV C CR15 0 -13.243 33.026 -7.045 +MQP CAU CAU C CR15 0 -13.413 33.622 -5.869 +MQP CAT CAT C CR5 0 -12.425 33.182 -4.996 +MQP CAC CAC C C 0 -12.260 33.592 -3.629 +MQP CBK CBK C CR6 0 -13.423 34.292 -2.962 +MQP CBL CBL C CR16 0 -13.296 35.601 -2.503 +MQP CBM CBM C CR16 0 -14.369 36.264 -1.931 +MQP CBN CBN C CR16 0 -15.606 35.668 -1.885 +MQP CBO CBO C CR16 0 -15.771 34.403 -2.394 +MQP CBP CBP C CR16 0 -14.702 33.736 -2.968 +MQP CAR CAR C CR5 0 -11.125 33.293 -2.798 +MQP NAS NAS N NRD5 1 -10.035 32.530 -3.183 +MQP CAQ CAQ C CR15 0 -10.922 33.683 -1.478 +MQP CAP CAP C CR15 0 -9.756 33.202 -1.063 +MQP CAO CAO C CR5 0 -9.180 32.468 -2.094 +MQP CAB CAB C C 0 -7.917 31.780 -2.075 +MQP CBE CBE C CR6 0 -7.037 32.003 -0.866 +MQP CBF CBF C CR16 0 -7.425 31.532 0.387 +MQP CBG CBG C CR16 0 -6.610 31.691 1.495 +MQP CBH CBH C CR16 0 -5.358 32.241 1.359 +MQP CBI CBI C CR16 0 -4.925 32.650 0.121 +MQP CBJ CBJ C CR16 0 -5.737 32.492 -0.991 +MQP H1 H1 H H 0 -7.017 27.424 -7.657 +MQP H2 H2 H H 0 -5.249 26.203 -8.523 +MQP H3 H3 H H 0 -3.112 27.103 -8.555 +MQP H4 H4 H H 0 -2.749 29.234 -7.718 +MQP H5 H5 H H 0 -4.508 30.466 -6.850 +MQP H6 H6 H H 0 -5.431 28.982 -4.492 +MQP H7 H7 H H 0 -5.837 29.922 -2.298 +MQP H8 H8 H H 0 -7.856 29.271 -9.248 +MQP H9 H9 H H 0 -10.049 29.982 -9.945 +MQP H10 H10 H H 0 -14.045 30.305 -8.377 +MQP H11 H11 H H 0 -15.357 30.105 -10.276 +MQP H12 H12 H H 0 -14.598 30.910 -12.313 +MQP H13 H13 H H 0 -12.516 31.920 -12.447 +MQP H14 H14 H H 0 -11.194 32.127 -10.557 +MQP H15 H15 H H 0 -13.783 33.161 -7.805 +MQP H16 H16 H H 0 -14.087 34.250 -5.670 +MQP H17 H17 H H 0 -12.449 36.014 -2.513 +MQP H18 H18 H H 0 -14.252 37.132 -1.583 +MQP H19 H19 H H 0 -16.339 36.126 -1.505 +MQP H20 H20 H H 0 -16.619 33.991 -2.364 +MQP H21 H21 H H 0 -14.824 32.862 -3.297 +MQP H22 H22 H H 0 -11.504 34.209 -0.959 +MQP H23 H23 H H 0 -9.392 33.334 -0.206 +MQP H24 H24 H H 0 -8.288 31.170 0.497 +MQP H25 H25 H H 0 -6.910 31.409 2.343 +MQP H26 H26 H H 0 -4.798 32.337 2.113 +MQP H27 H27 H H 0 -4.066 33.027 0.024 +MQP H28 H28 H H 0 -5.434 32.794 -1.830 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MQP CAZ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +MQP CBA C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +MQP CBB C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +MQP CBC C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +MQP CBD C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +MQP CAY C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +MQP CAA C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +MQP CAJ C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +MQP CAK C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +MQP CAL C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +MQP CAM C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +MQP NAN N[5a](C[5a]C[5a]C)2{2|H<1>} +MQP CAH C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +MQP NAI N[5a](C[5a]C[5a]C)2{2|H<1>} +MQP CAG C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +MQP CAF C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +MQP CAE C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +MQP CAD C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +MQP CBQ C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +MQP CBR C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +MQP CBS C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +MQP CBT C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +MQP CBU C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +MQP CBV C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +MQP CAW C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +MQP NAX N[5a](C[5a]C[5a]C)2{2|H<1>} +MQP CAV C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +MQP CAU C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +MQP CAT C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +MQP CAC C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +MQP CBK C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +MQP CBL C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +MQP CBM C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +MQP CBN C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +MQP CBO C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +MQP CBP C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +MQP CAR C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +MQP NAS N[5a](C[5a]C[5a]C)2{2|H<1>} +MQP CAQ C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +MQP CAP C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +MQP CAO C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +MQP CAB C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +MQP CBE C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +MQP CBF C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +MQP CBG C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +MQP CBH C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +MQP CBI C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +MQP CBJ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +MQP H1 H(C[6a]C[6a]2) +MQP H2 H(C[6a]C[6a]2) +MQP H3 H(C[6a]C[6a]2) +MQP H4 H(C[6a]C[6a]2) +MQP H5 H(C[6a]C[6a]2) +MQP H6 H(C[5a]C[5a]2) +MQP H7 H(C[5a]C[5a]2) +MQP H8 H(C[5a]C[5a]2) +MQP H9 H(C[5a]C[5a]2) +MQP H10 H(C[6a]C[6a]2) +MQP H11 H(C[6a]C[6a]2) +MQP H12 H(C[6a]C[6a]2) +MQP H13 H(C[6a]C[6a]2) +MQP H14 H(C[6a]C[6a]2) +MQP H15 H(C[5a]C[5a]2) +MQP H16 H(C[5a]C[5a]2) +MQP H17 H(C[6a]C[6a]2) +MQP H18 H(C[6a]C[6a]2) +MQP H19 H(C[6a]C[6a]2) +MQP H20 H(C[6a]C[6a]2) +MQP H21 H(C[6a]C[6a]2) +MQP H22 H(C[5a]C[5a]2) +MQP H23 H(C[5a]C[5a]2) +MQP H24 H(C[6a]C[6a]2) +MQP H25 H(C[6a]C[6a]2) +MQP H26 H(C[6a]C[6a]2) +MQP H27 H(C[6a]C[6a]2) +MQP H28 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +MQP NAI FE SINGLE n 2.01 0.08 2.01 0.08 +MQP NAX FE SINGLE n 2.01 0.08 2.01 0.08 +MQP FE NAN SINGLE n 2.01 0.08 2.01 0.08 +MQP FE NAS SINGLE n 2.01 0.08 2.01 0.08 +MQP CBT CBU DOUBLE y 1.376 0.0151 1.376 0.0151 +MQP CBS CBT SINGLE y 1.376 0.0130 1.376 0.0130 +MQP CBU CBV SINGLE y 1.385 0.0100 1.385 0.0100 +MQP CBR CBS DOUBLE y 1.385 0.0100 1.385 0.0100 +MQP CBQ CBV DOUBLE y 1.388 0.0127 1.388 0.0127 +MQP CBQ CBR SINGLE y 1.388 0.0127 1.388 0.0127 +MQP CAD CBQ SINGLE n 1.497 0.0112 1.497 0.0112 +MQP CAG CAF DOUBLE y 1.351 0.0167 1.351 0.0167 +MQP CAF CAE SINGLE y 1.383 0.0200 1.383 0.0200 +MQP CAH CAG SINGLE y 1.383 0.0200 1.383 0.0200 +MQP CBB CBC DOUBLE y 1.376 0.0151 1.376 0.0151 +MQP CBC CBD SINGLE y 1.385 0.0100 1.385 0.0100 +MQP CBA CBB SINGLE y 1.376 0.0130 1.376 0.0130 +MQP CAE CAD SINGLE n 1.402 0.0200 1.402 0.0200 +MQP NAI CAE DOUBLE y 1.359 0.0200 1.359 0.0200 +MQP CAD CAW DOUBLE n 1.402 0.0200 1.402 0.0200 +MQP CBD CAY DOUBLE y 1.388 0.0127 1.388 0.0127 +MQP CAZ CBA DOUBLE y 1.385 0.0100 1.385 0.0100 +MQP CAH NAI SINGLE y 1.359 0.0200 1.359 0.0200 +MQP CAA CAH DOUBLE n 1.402 0.0200 1.402 0.0200 +MQP CAZ CAY SINGLE y 1.388 0.0127 1.388 0.0127 +MQP CAY CAA SINGLE n 1.497 0.0112 1.497 0.0112 +MQP CAW CAV SINGLE y 1.383 0.0200 1.383 0.0200 +MQP CAW NAX SINGLE y 1.359 0.0200 1.359 0.0200 +MQP CAV CAU DOUBLE y 1.351 0.0167 1.351 0.0167 +MQP CAA CAJ SINGLE n 1.402 0.0200 1.402 0.0200 +MQP CAU CAT SINGLE y 1.383 0.0200 1.383 0.0200 +MQP NAX CAT SINGLE y 1.359 0.0200 1.359 0.0200 +MQP CAJ NAN SINGLE y 1.359 0.0200 1.359 0.0200 +MQP CAJ CAK DOUBLE y 1.383 0.0200 1.383 0.0200 +MQP CAT CAC DOUBLE n 1.402 0.0200 1.402 0.0200 +MQP CAM NAN SINGLE y 1.359 0.0200 1.359 0.0200 +MQP CAK CAL SINGLE y 1.351 0.0167 1.351 0.0167 +MQP CAC CBK SINGLE n 1.497 0.0112 1.497 0.0112 +MQP CAC CAR SINGLE n 1.402 0.0200 1.402 0.0200 +MQP CAL CAM DOUBLE y 1.383 0.0200 1.383 0.0200 +MQP CAM CAB SINGLE n 1.402 0.0200 1.402 0.0200 +MQP CAR NAS DOUBLE y 1.359 0.0200 1.359 0.0200 +MQP NAS CAO SINGLE y 1.359 0.0200 1.359 0.0200 +MQP CBK CBP SINGLE y 1.388 0.0127 1.388 0.0127 +MQP CBK CBL DOUBLE y 1.388 0.0127 1.388 0.0127 +MQP CAR CAQ SINGLE y 1.383 0.0200 1.383 0.0200 +MQP CBO CBP DOUBLE y 1.385 0.0100 1.385 0.0100 +MQP CBL CBM SINGLE y 1.385 0.0100 1.385 0.0100 +MQP CAO CAB DOUBLE n 1.402 0.0200 1.402 0.0200 +MQP CAB CBE SINGLE n 1.497 0.0112 1.497 0.0112 +MQP CAP CAO SINGLE y 1.383 0.0200 1.383 0.0200 +MQP CBN CBO SINGLE y 1.376 0.0151 1.376 0.0151 +MQP CBM CBN DOUBLE y 1.376 0.0130 1.376 0.0130 +MQP CAQ CAP DOUBLE y 1.351 0.0167 1.351 0.0167 +MQP CBE CBJ SINGLE y 1.388 0.0127 1.388 0.0127 +MQP CBE CBF DOUBLE y 1.388 0.0127 1.388 0.0127 +MQP CBI CBJ DOUBLE y 1.385 0.0100 1.385 0.0100 +MQP CBF CBG SINGLE y 1.385 0.0100 1.385 0.0100 +MQP CBH CBI SINGLE y 1.376 0.0151 1.376 0.0151 +MQP CBG CBH DOUBLE y 1.376 0.0130 1.376 0.0130 +MQP CAZ H1 SINGLE n 1.085 0.0150 0.942 0.0169 +MQP CBA H2 SINGLE n 1.085 0.0150 0.943 0.0175 +MQP CBB H3 SINGLE n 1.085 0.0150 0.944 0.0170 +MQP CBC H4 SINGLE n 1.085 0.0150 0.943 0.0175 +MQP CBD H5 SINGLE n 1.085 0.0150 0.942 0.0169 +MQP CAK H6 SINGLE n 1.085 0.0150 0.943 0.0139 +MQP CAL H7 SINGLE n 1.085 0.0150 0.943 0.0139 +MQP CAG H8 SINGLE n 1.085 0.0150 0.943 0.0139 +MQP CAF H9 SINGLE n 1.085 0.0150 0.943 0.0139 +MQP CBR H10 SINGLE n 1.085 0.0150 0.942 0.0169 +MQP CBS H11 SINGLE n 1.085 0.0150 0.943 0.0175 +MQP CBT H12 SINGLE n 1.085 0.0150 0.944 0.0170 +MQP CBU H13 SINGLE n 1.085 0.0150 0.943 0.0175 +MQP CBV H14 SINGLE n 1.085 0.0150 0.942 0.0169 +MQP CAV H15 SINGLE n 1.085 0.0150 0.943 0.0139 +MQP CAU H16 SINGLE n 1.085 0.0150 0.943 0.0139 +MQP CBL H17 SINGLE n 1.085 0.0150 0.942 0.0169 +MQP CBM H18 SINGLE n 1.085 0.0150 0.943 0.0175 +MQP CBN H19 SINGLE n 1.085 0.0150 0.944 0.0170 +MQP CBO H20 SINGLE n 1.085 0.0150 0.943 0.0175 +MQP CBP H21 SINGLE n 1.085 0.0150 0.942 0.0169 +MQP CAQ H22 SINGLE n 1.085 0.0150 0.943 0.0139 +MQP CAP H23 SINGLE n 1.085 0.0150 0.943 0.0139 +MQP CBF H24 SINGLE n 1.085 0.0150 0.942 0.0169 +MQP CBG H25 SINGLE n 1.085 0.0150 0.943 0.0175 +MQP CBH H26 SINGLE n 1.085 0.0150 0.944 0.0170 +MQP CBI H27 SINGLE n 1.085 0.0150 0.943 0.0175 +MQP CBJ H28 SINGLE n 1.085 0.0150 0.942 0.0169 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +MQP FE NAI CAE 126.8720 5.0 +MQP FE NAI CAH 126.8720 5.0 +MQP FE NAX CAW 126.8720 5.0 +MQP FE NAX CAT 126.8720 5.0 +MQP FE NAN CAJ 126.8720 5.0 +MQP FE NAN CAM 126.8720 5.0 +MQP FE NAS CAR 126.8720 5.0 +MQP FE NAS CAO 126.8720 5.0 +MQP CBA CAZ CAY 120.559 1.50 +MQP CBA CAZ H1 119.724 1.50 +MQP CAY CAZ H1 119.717 1.50 +MQP CBB CBA CAZ 120.230 1.50 +MQP CBB CBA H2 119.940 1.50 +MQP CAZ CBA H2 119.830 1.50 +MQP CBC CBB CBA 119.922 1.50 +MQP CBC CBB H3 120.039 1.50 +MQP CBA CBB H3 120.039 1.50 +MQP CBB CBC CBD 120.230 1.50 +MQP CBB CBC H4 119.940 1.50 +MQP CBD CBC H4 119.830 1.50 +MQP CBC CBD CAY 120.559 1.50 +MQP CBC CBD H5 119.724 1.50 +MQP CAY CBD H5 119.717 1.50 +MQP CBD CAY CAZ 118.500 1.50 +MQP CBD CAY CAA 120.750 1.50 +MQP CAZ CAY CAA 120.750 1.50 +MQP CAH CAA CAY 116.754 3.00 +MQP CAH CAA CAJ 126.493 3.00 +MQP CAY CAA CAJ 116.754 3.00 +MQP CAA CAJ NAN 122.598 3.00 +MQP CAA CAJ CAK 128.970 3.00 +MQP NAN CAJ CAK 108.433 1.50 +MQP CAJ CAK CAL 108.440 3.00 +MQP CAJ CAK H6 125.316 3.00 +MQP CAL CAK H6 126.244 1.50 +MQP CAK CAL CAM 108.440 3.00 +MQP CAK CAL H7 126.244 1.50 +MQP CAM CAL H7 125.316 3.00 +MQP NAN CAM CAL 108.433 1.50 +MQP NAN CAM CAB 122.598 3.00 +MQP CAL CAM CAB 128.970 3.00 +MQP CAJ NAN CAM 106.256 1.50 +MQP CAG CAH NAI 108.433 1.50 +MQP CAG CAH CAA 128.970 3.00 +MQP NAI CAH CAA 122.598 3.00 +MQP CAE NAI CAH 106.256 1.50 +MQP CAF CAG CAH 108.440 3.00 +MQP CAF CAG H8 126.244 1.50 +MQP CAH CAG H8 125.316 3.00 +MQP CAG CAF CAE 108.440 3.00 +MQP CAG CAF H9 126.244 1.50 +MQP CAE CAF H9 125.316 3.00 +MQP CAF CAE CAD 128.970 3.00 +MQP CAF CAE NAI 108.433 1.50 +MQP CAD CAE NAI 122.598 3.00 +MQP CBQ CAD CAE 116.754 3.00 +MQP CBQ CAD CAW 116.754 3.00 +MQP CAE CAD CAW 126.493 3.00 +MQP CBV CBQ CBR 118.500 1.50 +MQP CBV CBQ CAD 120.750 1.50 +MQP CBR CBQ CAD 120.750 1.50 +MQP CBS CBR CBQ 120.559 1.50 +MQP CBS CBR H10 119.724 1.50 +MQP CBQ CBR H10 119.717 1.50 +MQP CBT CBS CBR 120.230 1.50 +MQP CBT CBS H11 119.940 1.50 +MQP CBR CBS H11 119.830 1.50 +MQP CBU CBT CBS 119.922 1.50 +MQP CBU CBT H12 120.039 1.50 +MQP CBS CBT H12 120.039 1.50 +MQP CBT CBU CBV 120.230 1.50 +MQP CBT CBU H13 119.940 1.50 +MQP CBV CBU H13 119.830 1.50 +MQP CBU CBV CBQ 120.559 1.50 +MQP CBU CBV H14 119.724 1.50 +MQP CBQ CBV H14 119.717 1.50 +MQP CAD CAW CAV 128.970 3.00 +MQP CAD CAW NAX 122.598 3.00 +MQP CAV CAW NAX 108.433 1.50 +MQP CAW NAX CAT 106.256 1.50 +MQP CAW CAV CAU 108.440 3.00 +MQP CAW CAV H15 125.316 3.00 +MQP CAU CAV H15 126.244 1.50 +MQP CAV CAU CAT 108.440 3.00 +MQP CAV CAU H16 126.244 1.50 +MQP CAT CAU H16 125.316 3.00 +MQP CAU CAT NAX 108.433 1.50 +MQP CAU CAT CAC 128.970 3.00 +MQP NAX CAT CAC 122.598 3.00 +MQP CAT CAC CBK 116.754 3.00 +MQP CAT CAC CAR 126.493 3.00 +MQP CBK CAC CAR 116.754 3.00 +MQP CAC CBK CBP 120.750 1.50 +MQP CAC CBK CBL 120.750 1.50 +MQP CBP CBK CBL 118.500 1.50 +MQP CBK CBL CBM 120.559 1.50 +MQP CBK CBL H17 119.717 1.50 +MQP CBM CBL H17 119.724 1.50 +MQP CBL CBM CBN 120.230 1.50 +MQP CBL CBM H18 119.830 1.50 +MQP CBN CBM H18 119.940 1.50 +MQP CBO CBN CBM 119.922 1.50 +MQP CBO CBN H19 120.039 1.50 +MQP CBM CBN H19 120.039 1.50 +MQP CBP CBO CBN 120.230 1.50 +MQP CBP CBO H20 119.830 1.50 +MQP CBN CBO H20 119.940 1.50 +MQP CBK CBP CBO 120.559 1.50 +MQP CBK CBP H21 119.717 1.50 +MQP CBO CBP H21 119.724 1.50 +MQP CAC CAR NAS 122.598 3.00 +MQP CAC CAR CAQ 128.970 3.00 +MQP NAS CAR CAQ 108.433 1.50 +MQP CAR NAS CAO 106.256 1.50 +MQP CAR CAQ CAP 108.440 3.00 +MQP CAR CAQ H22 125.316 3.00 +MQP CAP CAQ H22 126.244 1.50 +MQP CAO CAP CAQ 108.440 3.00 +MQP CAO CAP H23 125.316 3.00 +MQP CAQ CAP H23 126.244 1.50 +MQP NAS CAO CAB 122.598 3.00 +MQP NAS CAO CAP 108.433 1.50 +MQP CAB CAO CAP 128.970 3.00 +MQP CAM CAB CAO 126.493 3.00 +MQP CAM CAB CBE 116.754 3.00 +MQP CAO CAB CBE 116.754 3.00 +MQP CAB CBE CBJ 120.750 1.50 +MQP CAB CBE CBF 120.750 1.50 +MQP CBJ CBE CBF 118.500 1.50 +MQP CBE CBF CBG 120.559 1.50 +MQP CBE CBF H24 119.717 1.50 +MQP CBG CBF H24 119.724 1.50 +MQP CBF CBG CBH 120.230 1.50 +MQP CBF CBG H25 119.830 1.50 +MQP CBH CBG H25 119.940 1.50 +MQP CBI CBH CBG 119.922 1.50 +MQP CBI CBH H26 120.039 1.50 +MQP CBG CBH H26 120.039 1.50 +MQP CBJ CBI CBH 120.230 1.50 +MQP CBJ CBI H27 119.830 1.50 +MQP CBH CBI H27 119.940 1.50 +MQP CBE CBJ CBI 120.559 1.50 +MQP CBE CBJ H28 119.717 1.50 +MQP CBI CBJ H28 119.724 1.50 +MQP NAX FE NAN 180.0 7.53 +MQP NAX FE NAS 90.02 6.22 +MQP NAX FE NAI 90.02 6.22 +MQP NAN FE NAS 90.02 6.22 +MQP NAN FE NAI 90.02 6.22 +MQP NAS FE NAI 180.0 7.53 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +MQP const_0 CAY CAZ CBA CBB 0.000 0.0 1 +MQP const_1 CAA CAY CAZ CBA 180.000 0.0 1 +MQP const_2 CAB CAM NAN CAJ 180.000 0.0 1 +MQP sp2_sp2_1 CAO CAB CAM NAN 0.000 5.0 2 +MQP const_3 CAA CAH NAI CAE 180.000 0.0 1 +MQP const_4 CAF CAG CAH CAA 180.000 0.0 1 +MQP const_5 CAD CAE NAI CAH 180.000 0.0 1 +MQP const_6 CAE CAF CAG CAH 0.000 0.0 1 +MQP const_7 CAD CAE CAF CAG 180.000 0.0 1 +MQP sp2_sp2_2 CBQ CAD CAE CAF 180.000 5.0 2 +MQP sp2_sp2_3 CAE CAD CBQ CBV 180.000 5.0 2 +MQP sp2_sp2_4 CBQ CAD CAW CAV 180.000 5.0 2 +MQP const_8 CAD CBQ CBR CBS 180.000 0.0 1 +MQP const_9 CAD CBQ CBV CBU 180.000 0.0 1 +MQP const_10 CBQ CBR CBS CBT 0.000 0.0 1 +MQP const_11 CAZ CBA CBB CBC 0.000 0.0 1 +MQP const_12 CBR CBS CBT CBU 0.000 0.0 1 +MQP const_13 CBS CBT CBU CBV 0.000 0.0 1 +MQP const_14 CBT CBU CBV CBQ 0.000 0.0 1 +MQP const_15 CAD CAW NAX CAT 180.000 0.0 1 +MQP const_16 CAU CAV CAW CAD 180.000 0.0 1 +MQP const_17 CAC CAT NAX CAW 180.000 0.0 1 +MQP const_18 CAT CAU CAV CAW 0.000 0.0 1 +MQP const_19 CAC CAT CAU CAV 180.000 0.0 1 +MQP sp2_sp2_5 CBK CAC CAT CAU 180.000 5.0 2 +MQP sp2_sp2_6 CAT CAC CBK CBP 180.000 5.0 2 +MQP sp2_sp2_7 CAT CAC CAR NAS 0.000 5.0 2 +MQP const_20 CBA CBB CBC CBD 0.000 0.0 1 +MQP const_21 CAC CBK CBL CBM 180.000 0.0 1 +MQP const_22 CAC CBK CBP CBO 180.000 0.0 1 +MQP const_23 CBK CBL CBM CBN 0.000 0.0 1 +MQP const_24 CBL CBM CBN CBO 0.000 0.0 1 +MQP const_25 CBM CBN CBO CBP 0.000 0.0 1 +MQP const_26 CBN CBO CBP CBK 0.000 0.0 1 +MQP const_27 CAC CAR NAS CAO 180.000 0.0 1 +MQP const_28 CAP CAQ CAR CAC 180.000 0.0 1 +MQP const_29 CAB CAO NAS CAR 180.000 0.0 1 +MQP const_30 CAO CAP CAQ CAR 0.000 0.0 1 +MQP const_31 CAB CAO CAP CAQ 180.000 0.0 1 +MQP const_32 CBB CBC CBD CAY 0.000 0.0 1 +MQP sp2_sp2_8 CAM CAB CAO NAS 0.000 5.0 2 +MQP sp2_sp2_9 CAM CAB CBE CBJ 180.000 5.0 2 +MQP const_33 CAB CBE CBF CBG 180.000 0.0 1 +MQP const_34 CAB CBE CBJ CBI 180.000 0.0 1 +MQP const_35 CBE CBF CBG CBH 0.000 0.0 1 +MQP const_36 CBF CBG CBH CBI 0.000 0.0 1 +MQP const_37 CBG CBH CBI CBJ 0.000 0.0 1 +MQP const_38 CBH CBI CBJ CBE 0.000 0.0 1 +MQP const_39 CAA CAY CBD CBC 180.000 0.0 1 +MQP sp2_sp2_10 CAH CAA CAY CBD 180.000 5.0 2 +MQP sp2_sp2_11 CAY CAA CAH CAG 180.000 5.0 2 +MQP sp2_sp2_12 CAH CAA CAJ NAN 0.000 5.0 2 +MQP const_40 CAA CAJ NAN CAM 180.000 0.0 1 +MQP const_41 CAA CAJ CAK CAL 180.000 0.0 1 +MQP const_42 CAJ CAK CAL CAM 0.000 0.0 1 +MQP const_43 CAK CAL CAM CAB 180.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +MQP plan-13 FE 0.060 +MQP plan-13 NAI 0.060 +MQP plan-13 CAE 0.060 +MQP plan-13 CAH 0.060 +MQP plan-14 FE 0.060 +MQP plan-14 NAX 0.060 +MQP plan-14 CAW 0.060 +MQP plan-14 CAT 0.060 +MQP plan-15 FE 0.060 +MQP plan-15 NAN 0.060 +MQP plan-15 CAJ 0.060 +MQP plan-15 CAM 0.060 +MQP plan-16 FE 0.060 +MQP plan-16 NAS 0.060 +MQP plan-16 CAR 0.060 +MQP plan-16 CAO 0.060 +MQP plan-1 CAA 0.020 +MQP plan-1 CAY 0.020 +MQP plan-1 CAZ 0.020 +MQP plan-1 CBA 0.020 +MQP plan-1 CBB 0.020 +MQP plan-1 CBC 0.020 +MQP plan-1 CBD 0.020 +MQP plan-1 H1 0.020 +MQP plan-1 H2 0.020 +MQP plan-1 H3 0.020 +MQP plan-1 H4 0.020 +MQP plan-1 H5 0.020 +MQP plan-2 CAA 0.020 +MQP plan-2 CAB 0.020 +MQP plan-2 CAJ 0.020 +MQP plan-2 CAK 0.020 +MQP plan-2 CAL 0.020 +MQP plan-2 CAM 0.020 +MQP plan-2 H6 0.020 +MQP plan-2 H7 0.020 +MQP plan-2 NAN 0.020 +MQP plan-3 CAA 0.020 +MQP plan-3 CAD 0.020 +MQP plan-3 CAE 0.020 +MQP plan-3 CAF 0.020 +MQP plan-3 CAG 0.020 +MQP plan-3 CAH 0.020 +MQP plan-3 H8 0.020 +MQP plan-3 H9 0.020 +MQP plan-3 NAI 0.020 +MQP plan-4 CAD 0.020 +MQP plan-4 CBQ 0.020 +MQP plan-4 CBR 0.020 +MQP plan-4 CBS 0.020 +MQP plan-4 CBT 0.020 +MQP plan-4 CBU 0.020 +MQP plan-4 CBV 0.020 +MQP plan-4 H10 0.020 +MQP plan-4 H11 0.020 +MQP plan-4 H12 0.020 +MQP plan-4 H13 0.020 +MQP plan-4 H14 0.020 +MQP plan-5 CAC 0.020 +MQP plan-5 CAD 0.020 +MQP plan-5 CAT 0.020 +MQP plan-5 CAU 0.020 +MQP plan-5 CAV 0.020 +MQP plan-5 CAW 0.020 +MQP plan-5 H15 0.020 +MQP plan-5 H16 0.020 +MQP plan-5 NAX 0.020 +MQP plan-6 CAC 0.020 +MQP plan-6 CBK 0.020 +MQP plan-6 CBL 0.020 +MQP plan-6 CBM 0.020 +MQP plan-6 CBN 0.020 +MQP plan-6 CBO 0.020 +MQP plan-6 CBP 0.020 +MQP plan-6 H17 0.020 +MQP plan-6 H18 0.020 +MQP plan-6 H19 0.020 +MQP plan-6 H20 0.020 +MQP plan-6 H21 0.020 +MQP plan-7 CAB 0.020 +MQP plan-7 CAC 0.020 +MQP plan-7 CAO 0.020 +MQP plan-7 CAP 0.020 +MQP plan-7 CAQ 0.020 +MQP plan-7 CAR 0.020 +MQP plan-7 H22 0.020 +MQP plan-7 H23 0.020 +MQP plan-7 NAS 0.020 +MQP plan-8 CAB 0.020 +MQP plan-8 CBE 0.020 +MQP plan-8 CBF 0.020 +MQP plan-8 CBG 0.020 +MQP plan-8 CBH 0.020 +MQP plan-8 CBI 0.020 +MQP plan-8 CBJ 0.020 +MQP plan-8 H24 0.020 +MQP plan-8 H25 0.020 +MQP plan-8 H26 0.020 +MQP plan-8 H27 0.020 +MQP plan-8 H28 0.020 +MQP plan-9 CAA 0.020 +MQP plan-9 CAH 0.020 +MQP plan-9 CAJ 0.020 +MQP plan-9 CAY 0.020 +MQP plan-10 CAD 0.020 +MQP plan-10 CAE 0.020 +MQP plan-10 CAW 0.020 +MQP plan-10 CBQ 0.020 +MQP plan-11 CAC 0.020 +MQP plan-11 CAR 0.020 +MQP plan-11 CAT 0.020 +MQP plan-11 CBK 0.020 +MQP plan-12 CAB 0.020 +MQP plan-12 CAM 0.020 +MQP plan-12 CAO 0.020 +MQP plan-12 CBE 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MQP ring-1 CAZ YES +MQP ring-1 CBA YES +MQP ring-1 CBB YES +MQP ring-1 CBC YES +MQP ring-1 CBD YES +MQP ring-1 CAY YES +MQP ring-2 CAJ YES +MQP ring-2 CAK YES +MQP ring-2 CAL YES +MQP ring-2 CAM YES +MQP ring-2 NAN YES +MQP ring-3 CAH YES +MQP ring-3 NAI YES +MQP ring-3 CAG YES +MQP ring-3 CAF YES +MQP ring-3 CAE YES +MQP ring-4 CBQ YES +MQP ring-4 CBR YES +MQP ring-4 CBS YES +MQP ring-4 CBT YES +MQP ring-4 CBU YES +MQP ring-4 CBV YES +MQP ring-5 CAW YES +MQP ring-5 NAX YES +MQP ring-5 CAV YES +MQP ring-5 CAU YES +MQP ring-5 CAT YES +MQP ring-6 CBK YES +MQP ring-6 CBL YES +MQP ring-6 CBM YES +MQP ring-6 CBN YES +MQP ring-6 CBO YES +MQP ring-6 CBP YES +MQP ring-7 CAR YES +MQP ring-7 NAS YES +MQP ring-7 CAQ YES +MQP ring-7 CAP YES +MQP ring-7 CAO YES +MQP ring-8 CBE YES +MQP ring-8 CBF YES +MQP ring-8 CBG YES +MQP ring-8 CBH YES +MQP ring-8 CBI YES +MQP ring-8 CBJ YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MQP acedrg 311 'dictionary generator' +MQP 'acedrg_database' 12 'data source' +MQP rdkit 2019.09.1 'Chemoinformatics tool' +MQP servalcat 0.4.93 'optimization tool' +MQP metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MSK.cif b/m/MSK.cif new file mode 100644 index 000000000..3f0f4e26b --- /dev/null +++ b/m/MSK.cif @@ -0,0 +1,78 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +MSK MSK "Broken Fe4S4 cluster" NON-POLYMER 4 0 . + +data_comp_MSK +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +MSK S1 S1 S S -2.00 19.643 27.540 11.450 +MSK S3 S3 S S -2.00 16.310 26.232 11.908 +MSK S4 S4 S S -2.00 18.470 26.708 14.760 +MSK S5 S5 S S -2.00 19.172 24.085 12.382 +MSK FE1 FE1 FE FE 0.00 18.628 26.654 9.500 +MSK FE2 FE2 FE FE 0.00 20.079 26.068 13.202 +MSK FE3 FE3 FE FE 0.00 17.397 25.015 13.571 +MSK FE4 FE4 FE FE 0.00 17.776 27.796 12.821 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +MSK FE1 S1 SING 2.37 0.2 2.37 0.2 +MSK S1 FE4 SING 2.33 0.1 2.33 0.1 +MSK S1 FE2 SING 2.33 0.1 2.33 0.1 +MSK S3 FE4 SING 2.33 0.1 2.33 0.1 +MSK S3 FE3 SING 2.33 0.1 2.33 0.1 +MSK S5 FE2 SING 2.33 0.1 2.33 0.1 +MSK S5 FE3 SING 2.33 0.1 2.33 0.1 +MSK FE4 S4 SING 2.33 0.1 2.33 0.1 +MSK FE2 S4 SING 2.33 0.1 2.33 0.1 +MSK FE3 S4 SING 2.33 0.1 2.33 0.1 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MSK acedrg 311 'dictionary generator' +MSK 'acedrg_database' 12 'data source' +MSK rdkit 2019.09.1 'Chemoinformatics tool' +MSK metalCoord 0.1.63 'metal coordination analysis' +MSK servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +MSK S1 FE2 S5 101.54 5.0 +MSK S1 FE2 S4 101.53 5.0 +MSK S5 FE2 S4 101.54 5.0 +MSK S3 FE3 S5 101.53 5.0 +MSK S3 FE3 S4 101.54 5.0 +MSK S5 FE3 S4 101.54 5.0 +MSK S1 FE4 S3 101.53 5.0 +MSK S1 FE4 S4 101.54 5.0 +MSK S3 FE4 S4 101.54 5.0 diff --git a/m/MSS.cif b/m/MSS.cif index f8ee032d9..673b7c0c8 100644 --- a/m/MSS.cif +++ b/m/MSS.cif @@ -7,54 +7,55 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MSS MSS '(MOLYBDOPTERIN-S,S)-OXO-MOLYBDENUM ' NON-POLYMER 36 26 . +MSS MSS (MOLYBDOPTERIN-S,S)-OXO-MOLYBDENUM NON-POLYMER 35 25 . data_comp_MSS loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MSS OM1 O O 0.000 0.000 0.000 0.000 -MSS MOM1 MO MO 0.000 0.111 1.467 0.935 -MSS "S1'" S S2 0.000 -0.097 3.288 -0.614 -MSS "S2'" S S2 0.000 -2.121 2.291 1.554 -MSS "C2'" C C 0.000 -2.556 3.507 0.440 -MSS "C1'" C C 0.000 -1.682 3.913 -0.502 -MSS C6 C CH1 0.000 -2.130 4.848 -1.595 -MSS H6 H H 0.000 -1.798 4.374 -2.529 -MSS "C3'" C CH1 0.000 -3.965 4.070 0.506 -MSS "H3'" H H 0.000 -4.663 3.250 0.287 -MSS "C4'" C CH2 0.000 -4.285 4.592 1.887 -MSS "H4'1" H H 0.000 -3.568 5.368 2.164 -MSS "H4'2" H H 0.000 -4.234 3.776 2.611 -MSS "O4'" O O2 0.000 -5.614 5.146 1.879 -MSS P P P 0.000 -6.064 6.108 3.094 -MSS O3P O OP -0.666 -7.485 6.528 2.786 -MSS O2P O OP -0.666 -6.064 5.166 4.278 -MSS O1P O OP -0.666 -5.013 7.193 3.169 -MSS "O3'" O O2 0.000 -4.233 5.137 -0.427 -MSS C7 C CH1 0.000 -3.655 4.894 -1.695 -MSS H7 H H 0.000 -4.008 3.917 -2.053 -MSS N8 N NH1 0.000 -4.143 5.905 -2.589 -MSS H8 H H 0.000 -5.075 5.806 -2.965 -MSS C10 C CR6 0.000 -3.430 6.963 -2.945 -MSS N1 N NRD6 0.000 -3.954 7.860 -3.814 -MSS C9 C CR6 0.000 -2.071 7.129 -2.415 -MSS N5 N NH1 0.000 -1.534 6.175 -1.613 -MSS H5 H H 0.000 -0.732 6.384 -1.035 -MSS C4 C CR6 0.000 -1.340 8.307 -2.890 -MSS O4 O O 0.000 -0.171 8.523 -2.504 -MSS N3 N NR16 0.000 -1.959 9.153 -3.756 -MSS H3 H H 0.000 -1.446 9.991 -4.098 -MSS C2 C CR6 0.000 -3.229 8.936 -4.185 -MSS N2 N NH2 0.000 -3.761 9.826 -5.039 -MSS H2N2 H H 0.000 -4.694 9.684 -5.394 -MSS H2N1 H H 0.000 -3.225 10.632 -5.321 +MSS MOM1 MOM1 MO MO 4.00 72.263 7.470 27.293 +MSS N1 N1 N NRD6 0 69.568 13.240 21.174 +MSS C2 C2 C CR6 0 70.252 14.386 21.121 +MSS N2 N2 N NH2 0 69.873 15.328 20.262 +MSS N3 N3 N NR16 0 71.339 14.641 21.910 +MSS C4 C4 C CR6 0 71.813 13.727 22.846 +MSS O4 O4 O O 0 72.797 14.006 23.523 +MSS N5 N5 N NR16 0 71.445 11.478 23.789 +MSS C6 C6 C CH1 0 70.884 10.128 23.713 +MSS C7 C7 C CH1 0 69.443 10.120 23.117 +MSS N8 N8 N NR16 0 69.248 11.144 22.098 +MSS C9 C9 C CR66 0 71.087 12.481 22.902 +MSS C10 C10 C CR66 0 69.966 12.301 22.068 +MSS "C1'" C1' C CR6 0 70.951 9.427 25.074 +MSS "S1'" S1' S S1 -1 72.477 9.059 25.657 +MSS "C2'" C2' C CR6 0 69.849 9.071 25.769 +MSS "S2'" S2' S S1 -1 70.056 8.114 27.136 +MSS "C3'" C3' C CH1 0 68.455 9.496 25.331 +MSS "O3'" O3' O O2 0 68.464 10.326 24.151 +MSS "C4'" C4' C CH2 0 67.690 10.310 26.376 +MSS "O4'" O4' O O2 0 66.339 10.563 25.922 +MSS P P P P 0 65.277 11.310 26.896 +MSS O1P O1P O OP -1 65.850 12.692 27.185 +MSS O2P O2P O OP -1 65.147 10.454 28.149 +MSS O3P O3P O O 0 63.981 11.375 26.102 +MSS OM1 OM1 O O -1 72.008 6.312 26.131 +MSS H2N1 H2N1 H H 0 69.181 15.194 19.737 +MSS H2N2 H2N2 H H 0 70.309 16.089 20.212 +MSS H3 H3 H H 0 71.755 15.413 21.831 +MSS H5 H5 H H 0 72.026 11.668 24.408 +MSS H6 H6 H H 0 71.445 9.603 23.086 +MSS H7 H7 H H 0 69.278 9.240 22.693 +MSS H8 H8 H H 0 68.641 11.013 21.468 +MSS "H3'" H3' H H 0 67.938 8.668 25.143 +MSS "H4'1" H4'1 H H 0 68.159 11.159 26.529 +MSS "H4'2" H4'2 H H 0 67.669 9.817 27.224 loop_ _chem_comp_tree.comp_id @@ -62,95 +63,136 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -MSS OM1 n/a MOM1 START -MSS MOM1 OM1 "S2'" . -MSS "S1'" MOM1 . . -MSS "S2'" MOM1 "C2'" . -MSS "C2'" "S2'" "C3'" . -MSS "C1'" "C2'" C6 . -MSS C6 "C1'" H6 . -MSS H6 C6 . . -MSS "C3'" "C2'" "O3'" . -MSS "H3'" "C3'" . . -MSS "C4'" "C3'" "O4'" . -MSS "H4'1" "C4'" . . -MSS "H4'2" "C4'" . . -MSS "O4'" "C4'" P . -MSS P "O4'" O1P . -MSS O3P P . . -MSS O2P P . . -MSS O1P P . . -MSS "O3'" "C3'" C7 . -MSS C7 "O3'" N8 . -MSS H7 C7 . . -MSS N8 C7 C10 . -MSS H8 N8 . . -MSS C10 N8 C9 . -MSS N1 C10 . . -MSS C9 C10 C4 . -MSS N5 C9 H5 . -MSS H5 N5 . . -MSS C4 C9 N3 . -MSS O4 C4 . . -MSS N3 C4 C2 . -MSS H3 N3 . . -MSS C2 N3 N2 . -MSS N2 C2 H2N1 . -MSS H2N2 N2 . . -MSS H2N1 N2 . END -MSS N1 C2 . ADD -MSS N5 C6 . ADD -MSS C6 C7 . ADD -MSS "C1'" "S1'" . ADD +MSS OM1 n/a MOM1 START +MSS MOM1 OM1 "S2'" . +MSS "S1'" MOM1 . . +MSS "S2'" MOM1 "C2'" . +MSS "C2'" "S2'" "C3'" . +MSS "C1'" "C2'" C6 . +MSS C6 "C1'" H6 . +MSS H6 C6 . . +MSS "C3'" "C2'" "O3'" . +MSS "H3'" "C3'" . . +MSS "C4'" "C3'" "O4'" . +MSS "H4'1" "C4'" . . +MSS "H4'2" "C4'" . . +MSS "O4'" "C4'" P . +MSS P "O4'" O1P . +MSS O3P P . . +MSS O2P P . . +MSS O1P P . . +MSS "O3'" "C3'" C7 . +MSS C7 "O3'" N8 . +MSS H7 C7 . . +MSS N8 C7 C10 . +MSS H8 N8 . . +MSS C10 N8 C9 . +MSS N1 C10 . . +MSS C9 C10 C4 . +MSS N5 C9 H5 . +MSS H5 N5 . . +MSS C4 C9 N3 . +MSS O4 C4 . . +MSS N3 C4 C2 . +MSS H3 N3 . . +MSS C2 N3 N2 . +MSS N2 C2 H2N1 . +MSS H2N2 N2 . . +MSS H2N1 N2 . END +MSS N1 C2 . ADD +MSS N5 C6 . ADD +MSS C6 C7 . ADD +MSS "C1'" "S1'" . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MSS N1 N[6a](C[6,6a]C[6,6a]N[6])(C[6a]N[6a]N){1|C<3>,1|C<4>,1|N<3>,2|H<1>} +MSS C2 C[6a](N[6a]C[6,6a])(N[6a]C[6a]H)(NHH){1|C<3>,1|N<3>,1|O<1>} +MSS N2 N(C[6a]N[6a]2)(H)2 +MSS N3 N[6a](C[6a]C[6,6a]O)(C[6a]N[6a]N)(H){1|C<3>,1|N<3>} +MSS C4 C[6a](C[6,6a]C[6,6a]N[6])(N[6a]C[6a]H)(O){1|C<4>,1|H<1>,1|N<2>,2|N<3>} +MSS O4 O(C[6a]C[6,6a]N[6a]) +MSS N5 N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(H){1|C<3>,1|H<1>,1|N<2>,1|O<1>,1|O<2>,1|S<1>,2|N<3>} +MSS C6 C[6,6](C[6,6]N[6]O[6]H)(N[6]C[6,6a]H)(C[6]C[6]S)(H){1|C<4>,1|H<1>,1|S<1>,2|C<3>} +MSS C7 C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a]H)(O[6]C[6])(H){1|C<4>,1|N<2>,1|S<1>,2|C<3>,2|H<1>} +MSS N8 N[6](C[6,6a]C[6,6a]N[6a])(C[6,6]C[6,6]O[6]H)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>} +MSS C9 C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]O)(N[6]C[6,6]H){1|C<4>,2|C<3>,3|H<1>} +MSS C10 C[6,6a](C[6,6a]C[6a]N[6])(N[6]C[6,6]H)(N[6a]C[6a]){1|C<4>,1|O<1>,1|O<2>,2|H<1>,2|N<3>} +MSS "C1'" C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]S)(S){1|C<3>,1|C<4>,1|N<3>,1|O<2>,3|H<1>} +MSS "S1'" S(C[6]C[6,6]C[6]) +MSS "C2'" C[6](C[6]C[6,6]S)(C[6]O[6]CH)(S){1|C<4>,1|H<1>,1|N<3>} +MSS "S2'" S(C[6]C[6]2) +MSS "C3'" C[6](O[6]C[6,6])(C[6]C[6]S)(CHHO)(H){1|C<4>,1|H<1>,1|N<3>,1|S<1>} +MSS "O3'" O[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]CH){1|N<3>,1|S<1>,2|C<3>,2|H<1>} +MSS "C4'" C(C[6]C[6]O[6]H)(OP)(H)2 +MSS "O4'" O(CC[6]HH)(PO3) +MSS P P(OC)(O)3 +MSS O1P O(PO3) +MSS O2P O(PO3) +MSS O3P O(PO3) +MSS OM1 O +MSS H2N1 H(NC[6a]H) +MSS H2N2 H(NC[6a]H) +MSS H3 H(N[6a]C[6a]2) +MSS H5 H(N[6]C[6,6a]C[6,6]) +MSS H6 H(C[6,6]C[6,6]C[6]N[6]) +MSS H7 H(C[6,6]C[6,6]N[6]O[6]) +MSS H8 H(N[6]C[6,6a]C[6,6]) +MSS "H3'" H(C[6]C[6]O[6]C) +MSS "H4'1" H(CC[6]HO) +MSS "H4'2" H(CC[6]HO) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MSS N1 C2 double 1.350 0.020 1.350 0.020 -MSS N1 C10 single 1.350 0.020 1.350 0.020 -MSS N2 C2 single 1.355 0.020 1.355 0.020 -MSS C2 N3 single 1.337 0.020 1.337 0.020 -MSS H2N1 N2 single 1.016 0.010 0.899 0.007 -MSS H2N2 N2 single 1.016 0.010 0.899 0.007 -MSS N3 C4 single 1.337 0.020 1.337 0.020 -MSS H3 N3 single 1.016 0.010 0.899 0.007 -MSS O4 C4 double 1.250 0.020 1.250 0.020 -MSS C4 C9 single 1.487 0.020 1.487 0.020 -MSS N5 C6 single 1.450 0.020 1.450 0.020 -MSS N5 C9 single 1.350 0.020 1.350 0.020 -MSS H5 N5 single 1.016 0.010 0.899 0.007 -MSS C6 C7 single 1.524 0.020 1.524 0.020 -MSS C6 "C1'" single 1.500 0.020 1.500 0.020 -MSS H6 C6 single 1.089 0.010 0.989 0.005 -MSS N8 C7 single 1.450 0.020 1.450 0.020 -MSS C7 "O3'" single 1.426 0.020 1.426 0.020 -MSS H7 C7 single 1.089 0.010 0.989 0.005 -MSS C10 N8 single 1.350 0.020 1.350 0.020 -MSS H8 N8 single 1.016 0.010 0.899 0.007 -MSS C9 C10 double 1.487 0.020 1.487 0.020 -MSS "C1'" "S1'" single 1.665 0.020 1.665 0.020 -MSS "C1'" "C2'" double 1.330 0.020 1.330 0.020 -MSS "S1'" MOM1 single 2.325 0.020 2.325 0.020 -MSS "C2'" "S2'" single 1.665 0.020 1.665 0.020 -MSS "C3'" "C2'" single 1.500 0.020 1.500 0.020 -MSS "S2'" MOM1 single 2.325 0.020 2.325 0.020 -MSS "O3'" "C3'" single 1.426 0.020 1.426 0.020 -MSS "C4'" "C3'" single 1.524 0.020 1.524 0.020 -MSS "H3'" "C3'" single 1.089 0.010 0.989 0.005 -MSS "O4'" "C4'" single 1.426 0.020 1.426 0.020 -MSS "H4'1" "C4'" single 1.089 0.010 0.989 0.005 -MSS "H4'2" "C4'" single 1.089 0.010 0.989 0.005 -MSS P "O4'" single 1.610 0.020 1.610 0.020 -MSS O1P P deloc 1.510 0.020 1.510 0.020 -MSS O2P P deloc 1.510 0.020 1.510 0.020 -MSS O3P P deloc 1.510 0.020 1.510 0.020 -MSS MOM1 OM1 double 1.865 0.020 1.865 0.020 +MSS "S1'" MOM1 SINGLE n 2.37 0.1 2.37 0.1 +MSS "S2'" MOM1 SINGLE n 2.37 0.1 2.37 0.1 +MSS MOM1 OM1 SINGLE n 1.66 0.02 1.66 0.02 +MSS N1 C2 DOUBLE y 1.333 0.0117 1.333 0.0117 +MSS N1 C10 SINGLE y 1.355 0.0100 1.355 0.0100 +MSS C2 N2 SINGLE n 1.326 0.0123 1.326 0.0123 +MSS C2 N3 SINGLE y 1.364 0.0100 1.364 0.0100 +MSS N3 C4 SINGLE y 1.391 0.0100 1.391 0.0100 +MSS C4 O4 DOUBLE n 1.227 0.0196 1.227 0.0196 +MSS C4 C9 SINGLE y 1.447 0.0200 1.447 0.0200 +MSS N5 C6 SINGLE n 1.458 0.0103 1.458 0.0103 +MSS N5 C9 SINGLE n 1.374 0.0200 1.374 0.0200 +MSS C6 C7 SINGLE n 1.539 0.0166 1.539 0.0166 +MSS C6 "C1'" SINGLE n 1.508 0.0200 1.508 0.0200 +MSS C7 N8 SINGLE n 1.443 0.0170 1.443 0.0170 +MSS C7 "O3'" SINGLE n 1.435 0.0100 1.435 0.0100 +MSS N8 C10 SINGLE n 1.357 0.0100 1.357 0.0100 +MSS C9 C10 DOUBLE y 1.409 0.0193 1.409 0.0193 +MSS "C1'" "S1'" SINGLE n 1.672 0.0199 1.672 0.0199 +MSS "C1'" "C2'" DOUBLE n 1.324 0.0200 1.324 0.0200 +MSS "C2'" "S2'" SINGLE n 1.672 0.0199 1.672 0.0199 +MSS "C2'" "C3'" SINGLE n 1.513 0.0100 1.513 0.0100 +MSS "C3'" "O3'" SINGLE n 1.434 0.0121 1.434 0.0121 +MSS "C3'" "C4'" SINGLE n 1.520 0.0171 1.520 0.0171 +MSS "C4'" "O4'" SINGLE n 1.443 0.0200 1.443 0.0200 +MSS "O4'" P SINGLE n 1.620 0.0143 1.620 0.0143 +MSS P O1P SINGLE n 1.521 0.0200 1.521 0.0200 +MSS P O2P SINGLE n 1.521 0.0200 1.521 0.0200 +MSS P O3P DOUBLE n 1.521 0.0200 1.521 0.0200 +MSS N2 H2N1 SINGLE n 1.013 0.0120 0.877 0.0200 +MSS N2 H2N2 SINGLE n 1.013 0.0120 0.877 0.0200 +MSS N3 H3 SINGLE n 1.013 0.0120 0.880 0.0100 +MSS N5 H5 SINGLE n 1.013 0.0120 0.870 0.0100 +MSS C6 H6 SINGLE n 1.092 0.0100 0.991 0.0141 +MSS C7 H7 SINGLE n 1.092 0.0100 0.989 0.0184 +MSS N8 H8 SINGLE n 1.013 0.0120 0.883 0.0200 +MSS "C3'" "H3'" SINGLE n 1.092 0.0100 0.994 0.0111 +MSS "C4'" "H4'1" SINGLE n 1.092 0.0100 0.982 0.0167 +MSS "C4'" "H4'2" SINGLE n 1.092 0.0100 0.982 0.0167 loop_ _chem_comp_angle.comp_id @@ -159,74 +201,74 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MSS OM1 MOM1 "S1'" 90.000 3.000 -MSS OM1 MOM1 "S2'" 120.000 3.000 -MSS "S1'" MOM1 "S2'" 90.000 3.000 -MSS MOM1 "S1'" "C1'" 108.407 3.000 -MSS MOM1 "S2'" "C2'" 107.832 3.000 -MSS "S2'" "C2'" "C1'" 120.000 3.000 -MSS "S2'" "C2'" "C3'" 120.000 3.000 -MSS "C1'" "C2'" "C3'" 120.000 3.000 -MSS "C2'" "C1'" C6 120.000 3.000 -MSS "C2'" "C1'" "S1'" 120.000 3.000 -MSS C6 "C1'" "S1'" 120.000 3.000 -MSS "C1'" C6 H6 108.810 3.000 -MSS "C1'" C6 N5 111.600 3.000 -MSS "C1'" C6 C7 109.470 3.000 -MSS N5 C6 C7 110.000 3.000 -MSS H6 C6 N5 108.550 3.000 -MSS H6 C6 C7 108.340 3.000 -MSS "C2'" "C3'" "H3'" 108.810 3.000 -MSS "C2'" "C3'" "C4'" 109.470 3.000 -MSS "C2'" "C3'" "O3'" 109.470 3.000 -MSS "H3'" "C3'" "C4'" 108.340 3.000 -MSS "H3'" "C3'" "O3'" 109.470 3.000 -MSS "C4'" "C3'" "O3'" 109.470 3.000 -MSS "C3'" "C4'" "H4'1" 109.470 3.000 -MSS "C3'" "C4'" "H4'2" 109.470 3.000 -MSS "C3'" "C4'" "O4'" 109.470 3.000 -MSS "H4'1" "C4'" "H4'2" 107.900 3.000 -MSS "H4'1" "C4'" "O4'" 109.470 3.000 -MSS "H4'2" "C4'" "O4'" 109.470 3.000 -MSS "C4'" "O4'" P 120.500 3.000 -MSS "O4'" P O3P 108.200 3.000 -MSS "O4'" P O2P 108.200 3.000 -MSS "O4'" P O1P 108.200 3.000 -MSS O3P P O2P 119.900 3.000 -MSS O3P P O1P 119.900 3.000 -MSS O2P P O1P 119.900 3.000 -MSS "C3'" "O3'" C7 111.800 3.000 -MSS "O3'" C7 H7 109.470 3.000 -MSS "O3'" C7 N8 109.500 3.000 -MSS "O3'" C7 C6 109.470 3.000 -MSS H7 C7 N8 108.550 3.000 -MSS H7 C7 C6 108.340 3.000 -MSS N8 C7 C6 110.000 3.000 -MSS C7 N8 H8 118.500 3.000 -MSS C7 N8 C10 120.000 3.000 -MSS H8 N8 C10 120.000 3.000 -MSS N8 C10 N1 120.000 3.000 -MSS N8 C10 C9 120.000 3.000 -MSS N1 C10 C9 120.000 3.000 -MSS C10 N1 C2 120.000 3.000 -MSS C10 C9 N5 120.000 3.000 -MSS C10 C9 C4 120.000 3.000 -MSS N5 C9 C4 120.000 3.000 -MSS C9 N5 H5 120.000 3.000 -MSS C9 N5 C6 120.000 3.000 -MSS H5 N5 C6 118.500 3.000 -MSS C9 C4 O4 120.000 3.000 -MSS C9 C4 N3 120.000 3.000 -MSS O4 C4 N3 120.000 3.000 -MSS C4 N3 H3 120.000 3.000 -MSS C4 N3 C2 120.000 3.000 -MSS H3 N3 C2 120.000 3.000 -MSS N3 C2 N2 120.000 3.000 -MSS N3 C2 N1 120.000 3.000 -MSS N2 C2 N1 120.000 3.000 -MSS C2 N2 H2N2 120.000 3.000 -MSS C2 N2 H2N1 120.000 3.000 -MSS H2N2 N2 H2N1 120.000 3.000 +MSS MOM1 "S1'" "C1'" 109.47 5.0 +MSS MOM1 "S2'" "C2'" 109.47 5.0 +MSS C2 N1 C10 117.305 1.50 +MSS N1 C2 N2 119.589 1.50 +MSS N1 C2 N3 122.858 1.50 +MSS N2 C2 N3 117.553 1.50 +MSS C2 N2 H2N1 120.016 1.50 +MSS C2 N2 H2N2 120.016 1.50 +MSS H2N1 N2 H2N2 119.969 3.00 +MSS C2 N3 C4 122.251 1.50 +MSS C2 N3 H3 118.992 1.50 +MSS C4 N3 H3 118.757 1.50 +MSS N3 C4 O4 119.225 2.84 +MSS N3 C4 C9 115.585 3.00 +MSS O4 C4 C9 125.190 1.50 +MSS C6 N5 C9 120.174 3.00 +MSS C6 N5 H5 120.010 1.50 +MSS C9 N5 H5 119.816 3.00 +MSS N5 C6 C7 109.290 3.00 +MSS N5 C6 "C1'" 110.830 2.93 +MSS N5 C6 H6 108.197 1.50 +MSS C7 C6 "C1'" 109.988 3.00 +MSS C7 C6 H6 107.403 2.37 +MSS "C1'" C6 H6 108.812 2.80 +MSS C6 C7 N8 109.290 3.00 +MSS C6 C7 "O3'" 109.978 2.58 +MSS C6 C7 H7 109.192 1.50 +MSS N8 C7 "O3'" 110.427 3.00 +MSS N8 C7 H7 108.160 1.50 +MSS "O3'" C7 H7 108.977 1.50 +MSS C7 N8 C10 121.564 1.50 +MSS C7 N8 H8 120.035 2.02 +MSS C10 N8 H8 118.401 1.50 +MSS C4 C9 N5 120.469 2.04 +MSS C4 C9 C10 119.452 1.50 +MSS N5 C9 C10 120.079 3.00 +MSS N1 C10 N8 116.153 1.66 +MSS N1 C10 C9 122.549 1.50 +MSS N8 C10 C9 121.298 1.50 +MSS C6 "C1'" "S1'" 118.938 3.00 +MSS C6 "C1'" "C2'" 120.677 1.50 +MSS "S1'" "C1'" "C2'" 120.385 3.00 +MSS "C1'" "C2'" "S2'" 120.354 3.00 +MSS "C1'" "C2'" "C3'" 120.739 1.50 +MSS "S2'" "C2'" "C3'" 118.907 3.00 +MSS "C2'" "C3'" "O3'" 110.824 3.00 +MSS "C2'" "C3'" "C4'" 109.982 3.00 +MSS "C2'" "C3'" "H3'" 106.671 3.00 +MSS "O3'" "C3'" "C4'" 107.470 3.00 +MSS "O3'" "C3'" "H3'" 108.723 2.29 +MSS "C4'" "C3'" "H3'" 107.605 3.00 +MSS C7 "O3'" "C3'" 112.920 3.00 +MSS "C3'" "C4'" "O4'" 110.226 3.00 +MSS "C3'" "C4'" "H4'1" 109.325 1.50 +MSS "C3'" "C4'" "H4'2" 109.325 1.50 +MSS "O4'" "C4'" "H4'1" 110.257 1.50 +MSS "O4'" "C4'" "H4'2" 110.257 1.50 +MSS "H4'1" "C4'" "H4'2" 108.245 1.50 +MSS "C4'" "O4'" P 119.085 2.00 +MSS "O4'" P O1P 105.737 3.00 +MSS "O4'" P O2P 105.737 3.00 +MSS "O4'" P O3P 105.737 3.00 +MSS O1P P O2P 112.951 3.00 +MSS O1P P O3P 112.951 3.00 +MSS O2P P O3P 112.951 3.00 +MSS "S1'" MOM1 OM1 90.0 5.0 +MSS "S1'" MOM1 "S2'" 90.0 5.0 +MSS OM1 MOM1 "S2'" 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -238,30 +280,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MSS var_1 "C1'" "S1'" MOM1 "S2'" 0.000 20.000 1 -MSS var_2 "C2'" "S2'" MOM1 "S1'" 0.000 20.000 1 -MSS var_3 MOM1 "S2'" "C2'" "C3'" 180.000 20.000 1 -MSS var_4 "S2'" "C2'" "C1'" C6 180.000 20.000 1 -MSS var_5 "C2'" "C1'" "S1'" MOM1 0.000 20.000 1 -MSS var_6 "C2'" "C1'" C6 N5 120.000 20.000 3 -MSS var_7 "C1'" C6 C7 "O3'" 60.000 20.000 3 -MSS var_8 "S2'" "C2'" "C3'" "O3'" 180.000 20.000 3 -MSS var_9 "C2'" "C3'" "C4'" "O4'" 178.346 20.000 3 -MSS var_10 "C3'" "C4'" "O4'" P -164.173 20.000 1 -MSS var_11 "C4'" "O4'" P O1P 53.913 20.000 1 -MSS var_12 "C2'" "C3'" "O3'" C7 30.000 20.000 1 -MSS var_13 "C3'" "O3'" C7 N8 180.000 20.000 1 -MSS var_14 "O3'" C7 N8 C10 90.000 20.000 3 -MSS var_15 C7 N8 C10 C9 0.000 20.000 1 -MSS CONST_1 N8 C10 N1 C2 180.000 0.000 0 -MSS CONST_2 C10 N1 C2 N3 0.000 0.000 0 -MSS CONST_3 N8 C10 C9 C4 180.000 0.000 0 -MSS var_16 C10 C9 N5 C6 30.000 20.000 1 -MSS var_17 C9 N5 C6 "C1'" 180.000 20.000 3 -MSS CONST_4 C10 C9 C4 N3 0.000 0.000 0 -MSS CONST_5 C9 C4 N3 C2 0.000 0.000 0 -MSS CONST_6 C4 N3 C2 N2 180.000 0.000 0 -MSS CONST_7 N3 C2 N2 H2N1 -1.353 0.000 0 +MSS const_0 N2 C2 N1 C10 180.000 0.0 1 +MSS const_1 N8 C10 N1 C2 180.000 0.0 1 +MSS const_2 N1 C10 C9 C4 0.000 0.0 1 +MSS sp2_sp2_1 "S1'" "C1'" "C2'" "S2'" 0.000 5.0 1 +MSS sp2_sp3_1 "S2'" "C2'" "C3'" "C4'" -60.000 20.0 6 +MSS sp3_sp3_1 "C4'" "C3'" "O3'" C7 -60.000 10.0 3 +MSS sp3_sp3_2 "C2'" "C3'" "C4'" "O4'" 180.000 10.0 3 +MSS sp3_sp3_3 "C3'" "C4'" "O4'" P 180.000 10.0 3 +MSS sp3_sp3_4 "C4'" "O4'" P O1P -60.000 10.0 3 +MSS sp2_sp2_2 N1 C2 N2 H2N1 0.000 5.0 2 +MSS const_3 N2 C2 N3 C4 180.000 0.0 1 +MSS const_4 O4 C4 N3 C2 180.000 0.0 1 +MSS const_5 O4 C4 C9 N5 0.000 0.0 1 +MSS sp2_sp2_3 C4 C9 N5 C6 180.000 5.0 1 +MSS sp2_sp3_2 C9 N5 C6 C7 0.000 20.0 6 +MSS sp2_sp3_3 "S1'" "C1'" C6 N5 -60.000 20.0 6 +MSS sp3_sp3_5 N5 C6 C7 N8 60.000 10.0 3 +MSS sp3_sp3_6 C6 C7 "O3'" "C3'" -60.000 10.0 3 +MSS sp2_sp3_4 C10 N8 C7 C6 0.000 20.0 6 +MSS sp2_sp2_4 N1 C10 N8 C7 180.000 5.0 1 loop_ _chem_comp_chir.comp_id @@ -271,53 +309,79 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -MSS chir_01 C6 N5 C7 "C1'" positiv . . . . . -MSS chir_02 C7 C6 N8 "O3'" positiv . . . . . -MSS chir_03 "C3'" "C2'" "O3'" "C4'" positiv . . . . . -MSS chir_04 MOM1 "S1'" . OM1 cross3 "S2'" . . . . +MSS chir_1 C6 N5 "C1'" C7 negative +MSS chir_2 C7 "O3'" N8 C6 negative +MSS chir_3 "C3'" "O3'" "C2'" "C4'" negative +MSS chir_4 P "O4'" O1P O2P both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -MSS plan-1 N1 0.020 -MSS plan-1 C2 0.020 -MSS plan-1 C10 0.020 -MSS plan-1 N3 0.020 -MSS plan-1 C4 0.020 -MSS plan-1 C9 0.020 -MSS plan-1 N2 0.020 -MSS plan-1 H3 0.020 -MSS plan-1 O4 0.020 -MSS plan-1 N5 0.020 -MSS plan-1 N8 0.020 -MSS plan-1 H2N2 0.020 -MSS plan-1 H2N1 0.020 -MSS plan-1 H5 0.020 -MSS plan-1 H8 0.020 -MSS plan-2 N2 0.020 -MSS plan-2 C2 0.020 -MSS plan-2 H2N1 0.020 -MSS plan-2 H2N2 0.020 -MSS plan-3 N5 0.020 -MSS plan-3 C6 0.020 -MSS plan-3 C9 0.020 -MSS plan-3 H5 0.020 -MSS plan-4 N8 0.020 -MSS plan-4 C7 0.020 -MSS plan-4 C10 0.020 -MSS plan-4 H8 0.020 +MSS plan-1 C10 0.020 +MSS plan-1 C2 0.020 +MSS plan-1 C4 0.020 +MSS plan-1 C9 0.020 +MSS plan-1 H3 0.020 +MSS plan-1 N1 0.020 +MSS plan-1 N2 0.020 +MSS plan-1 N3 0.020 +MSS plan-1 N5 0.020 +MSS plan-1 N8 0.020 +MSS plan-1 O4 0.020 +MSS plan-2 C2 0.020 +MSS plan-2 H2N1 0.020 +MSS plan-2 H2N2 0.020 +MSS plan-2 N2 0.020 +MSS plan-3 C6 0.020 +MSS plan-3 C9 0.020 +MSS plan-3 H5 0.020 +MSS plan-3 N5 0.020 +MSS plan-4 C10 0.020 +MSS plan-4 C7 0.020 +MSS plan-4 H8 0.020 +MSS plan-4 N8 0.020 MSS plan-5 "C1'" 0.020 -MSS plan-5 C6 0.020 -MSS plan-5 "S1'" 0.020 MSS plan-5 "C2'" 0.020 -MSS plan-6 "C2'" 0.020 +MSS plan-5 C6 0.020 +MSS plan-5 "S1'" 0.020 MSS plan-6 "C1'" 0.020 -MSS plan-6 "S2'" 0.020 +MSS plan-6 "C2'" 0.020 MSS plan-6 "C3'" 0.020 +MSS plan-6 "S2'" 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MSS ring-1 N1 YES +MSS ring-1 C2 YES +MSS ring-1 N3 YES +MSS ring-1 C4 YES +MSS ring-1 C9 YES +MSS ring-1 C10 YES +MSS ring-2 N5 NO +MSS ring-2 C6 NO +MSS ring-2 C7 NO +MSS ring-2 N8 NO +MSS ring-2 C9 NO +MSS ring-2 C10 NO +MSS ring-3 C6 NO +MSS ring-3 C7 NO +MSS ring-3 C1' NO +MSS ring-3 C2' NO +MSS ring-3 C3' NO +MSS ring-3 O3' NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MSS acedrg 311 'dictionary generator' +MSS 'acedrg_database' 12 'data source' +MSS rdkit 2019.09.1 'Chemoinformatics tool' +MSS servalcat 0.4.93 'optimization tool' +MSS metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MTQ.cif b/m/MTQ.cif index 7a928c4e9..e9e761134 100644 --- a/m/MTQ.cif +++ b/m/MTQ.cif @@ -7,51 +7,52 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MTQ MTQ '(MOLYBDOPTERIN-S,S)-DIOXO-THIO-MOLYB' NON-POLYMER 33 27 . +MTQ MTQ (MOLYBDOPTERIN-S,S)-DIOXO-THIO-MOLYBDENUM(VI) NON-POLYMER 32 26 . data_comp_MTQ loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MTQ OM2 O O 0.000 1.730 4.369 -1.237 -MTQ MOM1 MO MO 0.000 1.551 3.198 0.042 -MTQ "S1'" S S2 0.000 -0.763 2.493 0.316 -MTQ OM1 O O 0.000 2.242 3.766 1.539 -MTQ "S2'" S S2 0.000 2.417 1.010 -0.593 -MTQ "C2'" C C 0.000 0.823 0.190 -0.405 -MTQ "C1'" C C 0.000 -0.405 0.796 -0.156 -MTQ C6 C CR6 0.000 -1.587 -0.050 -0.230 -MTQ "C3'" C C 0.000 0.893 -1.205 -0.501 -MTQ "C4'" C CH2 0.000 2.216 -1.851 -0.822 -MTQ "H4'1" H H 0.000 2.958 -1.077 -1.029 -MTQ "H4'2" H H 0.000 2.105 -2.491 -1.700 -MTQ "O4'" O O2 0.000 2.644 -2.638 0.292 -MTQ P P P 0.000 4.021 -3.472 0.298 -MTQ O3P O OP -0.666 3.953 -4.565 -0.746 -MTQ O2P O OP -0.666 4.230 -4.089 1.663 -MTQ O1P O OP -0.666 5.174 -2.545 -0.017 -MTQ "O3'" O O2 0.000 -0.179 -1.980 -0.318 -MTQ C7 C CH1 0.000 -1.455 -1.447 -0.763 -MTQ H7 H H 0.000 -1.502 -1.441 -1.861 -MTQ N8 N NR16 0.000 -2.541 -2.276 -0.212 -MTQ H8 H H 0.000 -2.380 -3.267 0.061 -MTQ C10 C CR66 0.000 -3.782 -1.684 -0.072 -MTQ N1 N NRD6 0.000 -4.902 -2.384 -0.113 -MTQ C9 C CR66 0.000 -3.848 -0.285 0.127 -MTQ N5 N NRD6 0.000 -2.732 0.447 0.149 -MTQ C4 C CR6 0.000 -5.173 0.311 0.319 -MTQ O4 O O 0.000 -5.306 1.509 0.528 -MTQ N3 N NRD6 0.000 -6.235 -0.505 0.256 -MTQ C2 C CR6 0.000 -6.086 -1.802 0.044 -MTQ N2 N NH2 0.000 -7.217 -2.590 -0.017 -MTQ H2 H H 0.000 -8.137 -2.178 0.098 -MTQ H2L H H 0.000 -7.140 -3.589 -0.178 +MTQ MOM1 MOM1 MO MO 6.00 14.825 103.578 43.665 +MTQ N1 N1 N NRD6 0 16.720 107.500 36.157 +MTQ C2 C2 C CR6 0 15.777 108.405 35.782 +MTQ N2 N2 N NH2 0 15.904 109.017 34.612 +MTQ N3 N3 N NRD6 0 14.710 108.704 36.567 +MTQ C4 C4 C CR6 0 14.525 108.083 37.787 +MTQ O4 O4 O O 0 13.549 108.365 38.459 +MTQ N5 N5 N NRD6 0 15.288 106.420 39.373 +MTQ C6 C6 C CR66 0 16.181 105.521 39.762 +MTQ C7 C7 C CH1 0 17.546 105.415 39.089 +MTQ N8 N8 N NR16 0 17.550 105.995 37.742 +MTQ C9 C9 C CR66 0 15.459 107.118 38.223 +MTQ C10 C10 C CR66 0 16.613 106.861 37.364 +MTQ "C1'" C1' C CR6 0 15.873 104.629 40.807 +MTQ "S1'" S1' S S1 -1 14.581 104.919 41.843 +MTQ "C2'" C2' C CR6 0 16.600 103.434 40.963 +MTQ "S2'" S2' S S1 -1 16.198 102.432 42.255 +MTQ "C3'" C3' C CR6 0 17.576 103.127 39.985 +MTQ "O3'" O3' O O 0 18.004 104.026 39.052 +MTQ "C4'" C4' C CH2 0 18.309 101.818 39.808 +MTQ "O4'" O4' O O2 0 18.363 101.455 38.421 +MTQ P P P P 0 17.324 100.427 37.719 +MTQ O1P O1P O O 0 15.939 101.035 37.889 +MTQ O2P O2P O OP -1 17.752 100.351 36.261 +MTQ O3P O3P O OP -1 17.481 99.099 38.445 +MTQ OM1 OM1 O O -1 13.807 104.487 44.611 +MTQ OM2 OM2 O O -1 16.113 104.496 44.169 +MTQ H2L H2L H H 0 15.309 109.600 34.355 +MTQ H2 H2 H H 0 16.584 108.839 34.096 +MTQ H7 H7 H H 0 18.199 105.951 39.650 +MTQ H8 H8 H H 0 18.183 105.763 37.183 +MTQ "H4'1" H4'1 H H 0 17.857 101.113 40.325 +MTQ "H4'2" H4'2 H H 0 19.217 101.907 40.182 loop_ _chem_comp_tree.comp_id @@ -59,89 +60,127 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -MTQ OM2 n/a MOM1 START -MTQ MOM1 OM2 "S2'" . -MTQ "S1'" MOM1 . . -MTQ OM1 MOM1 . . -MTQ "S2'" MOM1 "C2'" . -MTQ "C2'" "S2'" "C3'" . -MTQ "C1'" "C2'" C6 . -MTQ C6 "C1'" . . -MTQ "C3'" "C2'" "O3'" . -MTQ "C4'" "C3'" "O4'" . -MTQ "H4'1" "C4'" . . -MTQ "H4'2" "C4'" . . -MTQ "O4'" "C4'" P . -MTQ P "O4'" O1P . -MTQ O3P P . . -MTQ O2P P . . -MTQ O1P P . . -MTQ "O3'" "C3'" C7 . -MTQ C7 "O3'" N8 . -MTQ H7 C7 . . -MTQ N8 C7 C10 . -MTQ H8 N8 . . -MTQ C10 N8 C9 . -MTQ N1 C10 . . -MTQ C9 C10 C4 . -MTQ N5 C9 . . -MTQ C4 C9 N3 . -MTQ O4 C4 . . -MTQ N3 C4 C2 . -MTQ C2 N3 N2 . -MTQ N2 C2 H2L . -MTQ H2 N2 . . -MTQ H2L N2 . END -MTQ N1 C2 . ADD -MTQ N5 C6 . ADD -MTQ C6 C7 . ADD -MTQ "C1'" "S1'" . ADD +MTQ OM2 n/a MOM1 START +MTQ MOM1 OM2 "S2'" . +MTQ "S1'" MOM1 . . +MTQ OM1 MOM1 . . +MTQ "S2'" MOM1 "C2'" . +MTQ "C2'" "S2'" "C3'" . +MTQ "C1'" "C2'" C6 . +MTQ C6 "C1'" . . +MTQ "C3'" "C2'" "O3'" . +MTQ "C4'" "C3'" "O4'" . +MTQ "H4'1" "C4'" . . +MTQ "H4'2" "C4'" . . +MTQ "O4'" "C4'" P . +MTQ P "O4'" O1P . +MTQ O3P P . . +MTQ O2P P . . +MTQ O1P P . . +MTQ "O3'" "C3'" C7 . +MTQ C7 "O3'" N8 . +MTQ H7 C7 . . +MTQ N8 C7 C10 . +MTQ H8 N8 . . +MTQ C10 N8 C9 . +MTQ N1 C10 . . +MTQ C9 C10 C4 . +MTQ N5 C9 . . +MTQ C4 C9 N3 . +MTQ O4 C4 . . +MTQ N3 C4 C2 . +MTQ C2 N3 N2 . +MTQ N2 C2 H2L . +MTQ H2 N2 . . +MTQ H2L N2 . END +MTQ N1 C2 . ADD +MTQ N5 C6 . ADD +MTQ C6 C7 . ADD +MTQ "C1'" "S1'" . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MTQ N1 N[6](C[6,6]C[6,6]N[6])(C[6]N[6]N){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +MTQ C2 C[6](N[6]C[6,6])(N[6]C[6])(NHH){1|C<3>,1|N<3>,1|O<1>} +MTQ N2 N(C[6]N[6]2)(H)2 +MTQ N3 N[6](C[6]C[6,6]O)(C[6]N[6]N){1|C<3>,1|N<2>} +MTQ C4 C[6](C[6,6]C[6,6]N[6])(N[6]C[6])(O){1|C<3>,1|N<2>,2|N<3>} +MTQ O4 O(C[6]C[6,6]N[6]) +MTQ N5 N[6](C[6,6]C[6,6]C[6])2{1|C<3>,1|H<1>,1|N<3>,1|O<1>,1|O<2>,1|S<1>,2|N<2>} +MTQ C6 C[6,6](C[6,6]N[6]O[6]H)(N[6]C[6,6])(C[6]C[6]S){1|H<1>,1|S<1>,3|C<3>} +MTQ C7 C[6,6](C[6,6]C[6]N[6])(N[6]C[6,6]H)(O[6]C[6])(H){1|C<4>,1|N<2>,1|S<1>,2|C<3>} +MTQ N8 N[6](C[6,6]C[6,6]O[6]H)(C[6,6]C[6,6]N[6])(H){1|N<2>,4|C<3>} +MTQ C9 C[6,6](C[6,6]N[6]2)(N[6]C[6,6])(C[6]N[6]O){1|C<4>,1|H<1>,2|C<3>} +MTQ C10 C[6,6](C[6,6]C[6]N[6])(N[6]C[6,6]H)(N[6]C[6]){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,1|O<2>} +MTQ "C1'" C[6](C[6,6]C[6,6]N[6])(C[6]C[6]S)(S){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<2>} +MTQ "S1'" S(C[6]C[6,6]C[6]) +MTQ "C2'" C[6](C[6]C[6,6]S)(C[6]O[6]C)(S){1|C<4>,1|N<2>} +MTQ "S2'" S(C[6]C[6]2) +MTQ "C3'" C[6](O[6]C[6,6])(C[6]C[6]S)(CHHO){1|C<3>,1|H<1>,1|N<3>,1|S<1>} +MTQ "O3'" O[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]C){1|H<1>,1|N<2>,1|S<1>,2|C<3>} +MTQ "C4'" C(C[6]C[6]O[6])(OP)(H)2 +MTQ "O4'" O(CC[6]HH)(PO3) +MTQ P P(OC)(O)3 +MTQ O1P O(PO3) +MTQ O2P O(PO3) +MTQ O3P O(PO3) +MTQ OM1 O +MTQ OM2 O +MTQ H2L H(NC[6]H) +MTQ H2 H(NC[6]H) +MTQ H7 H(C[6,6]C[6,6]N[6]O[6]) +MTQ H8 H(N[6]C[6,6]2) +MTQ "H4'1" H(CC[6]HO) +MTQ "H4'2" H(CC[6]HO) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MTQ N1 C2 single 1.350 0.020 1.350 0.020 -MTQ N1 C10 double 1.350 0.020 1.350 0.020 -MTQ N2 C2 single 1.355 0.020 1.355 0.020 -MTQ C2 N3 double 1.350 0.020 1.350 0.020 -MTQ N3 C4 single 1.350 0.020 1.350 0.020 -MTQ O4 C4 double 1.250 0.020 1.250 0.020 -MTQ C4 C9 single 1.490 0.020 1.490 0.020 -MTQ N5 C6 single 1.350 0.020 1.350 0.020 -MTQ N5 C9 double 1.350 0.020 1.350 0.020 -MTQ C6 C7 single 1.480 0.020 1.480 0.020 -MTQ C6 "C1'" double 1.500 0.020 1.500 0.020 -MTQ N8 C7 single 1.465 0.020 1.465 0.020 -MTQ C7 "O3'" single 1.426 0.020 1.426 0.020 -MTQ C10 N8 single 1.337 0.020 1.337 0.020 -MTQ C9 C10 single 1.490 0.020 1.490 0.020 -MTQ "C1'" "S1'" single 1.665 0.020 1.665 0.020 -MTQ "C1'" "C2'" single 1.460 0.020 1.460 0.020 -MTQ "S1'" MOM1 single 2.325 0.020 2.325 0.020 -MTQ "C2'" "S2'" single 1.665 0.020 1.665 0.020 -MTQ "C3'" "C2'" double 1.330 0.020 1.330 0.020 -MTQ "S2'" MOM1 single 2.325 0.020 2.325 0.020 -MTQ "O3'" "C3'" single 1.454 0.020 1.454 0.020 -MTQ "C4'" "C3'" single 1.510 0.020 1.510 0.020 -MTQ "O4'" "C4'" single 1.426 0.020 1.426 0.020 -MTQ P "O4'" single 1.610 0.020 1.610 0.020 -MTQ O1P P deloc 1.510 0.020 1.510 0.020 -MTQ O2P P deloc 1.510 0.020 1.510 0.020 -MTQ O3P P deloc 1.510 0.020 1.510 0.020 -MTQ OM1 MOM1 double 1.865 0.020 1.865 0.020 -MTQ H2L N2 single 1.016 0.010 0.899 0.007 -MTQ H2 N2 single 1.016 0.010 0.899 0.007 -MTQ H7 C7 single 1.089 0.010 0.989 0.005 -MTQ H8 N8 single 1.016 0.010 0.899 0.007 -MTQ MOM1 OM2 double 1.865 0.020 1.865 0.020 -MTQ "H4'1" "C4'" single 1.089 0.010 0.989 0.005 -MTQ "H4'2" "C4'" single 1.089 0.010 0.989 0.005 +MTQ "S1'" MOM1 SINGLE n 2.37 0.1 2.37 0.1 +MTQ "S2'" MOM1 SINGLE n 2.37 0.1 2.37 0.1 +MTQ MOM1 OM1 SINGLE n 1.66 0.02 1.66 0.02 +MTQ MOM1 OM2 SINGLE n 1.66 0.02 1.66 0.02 +MTQ N1 C2 SINGLE n 1.353 0.0117 1.353 0.0117 +MTQ N1 C10 DOUBLE n 1.356 0.0200 1.356 0.0200 +MTQ C2 N2 SINGLE n 1.322 0.0151 1.322 0.0151 +MTQ C2 N3 DOUBLE n 1.353 0.0100 1.353 0.0100 +MTQ N3 C4 SINGLE n 1.368 0.0183 1.368 0.0183 +MTQ C4 O4 DOUBLE n 1.216 0.0182 1.216 0.0182 +MTQ C4 C9 SINGLE n 1.396 0.0200 1.396 0.0200 +MTQ N5 C6 SINGLE n 1.302 0.0200 1.302 0.0200 +MTQ N5 C9 DOUBLE n 1.336 0.0197 1.336 0.0197 +MTQ C6 C7 SINGLE n 1.505 0.0195 1.505 0.0195 +MTQ C6 "C1'" DOUBLE n 1.382 0.0200 1.382 0.0200 +MTQ C7 N8 SINGLE n 1.460 0.0142 1.460 0.0142 +MTQ C7 "O3'" SINGLE n 1.460 0.0142 1.460 0.0142 +MTQ N8 C10 SINGLE n 1.319 0.0169 1.319 0.0169 +MTQ C9 C10 SINGLE n 1.440 0.0200 1.440 0.0200 +MTQ "C1'" "S1'" SINGLE n 1.672 0.0199 1.672 0.0199 +MTQ "C1'" "C2'" SINGLE n 1.379 0.0200 1.379 0.0200 +MTQ "C2'" "S2'" SINGLE n 1.672 0.0199 1.672 0.0199 +MTQ "C2'" "C3'" DOUBLE n 1.378 0.0200 1.378 0.0200 +MTQ "C3'" "O3'" SINGLE n 1.346 0.0200 1.346 0.0200 +MTQ "C3'" "C4'" SINGLE n 1.502 0.0134 1.502 0.0134 +MTQ "C4'" "O4'" SINGLE n 1.428 0.0200 1.428 0.0200 +MTQ "O4'" P SINGLE n 1.620 0.0143 1.620 0.0143 +MTQ P O1P DOUBLE n 1.521 0.0200 1.521 0.0200 +MTQ P O2P SINGLE n 1.521 0.0200 1.521 0.0200 +MTQ P O3P SINGLE n 1.521 0.0200 1.521 0.0200 +MTQ N2 H2L SINGLE n 1.013 0.0120 0.871 0.0200 +MTQ N2 H2 SINGLE n 1.013 0.0120 0.871 0.0200 +MTQ C7 H7 SINGLE n 1.092 0.0100 1.015 0.0200 +MTQ N8 H8 SINGLE n 1.013 0.0120 0.875 0.0200 +MTQ "C4'" "H4'1" SINGLE n 1.092 0.0100 0.986 0.0200 +MTQ "C4'" "H4'2" SINGLE n 1.092 0.0100 0.986 0.0200 loop_ _chem_comp_angle.comp_id @@ -150,67 +189,67 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MTQ OM2 MOM1 "S1'" 90.000 3.000 -MTQ OM2 MOM1 OM1 90.000 3.000 -MTQ OM2 MOM1 "S2'" 90.000 3.000 -MTQ "S1'" MOM1 OM1 90.000 3.000 -MTQ "S1'" MOM1 "S2'" 90.000 3.000 -MTQ OM1 MOM1 "S2'" 90.000 3.000 -MTQ MOM1 "S1'" "C1'" 93.126 3.000 -MTQ MOM1 "S2'" "C2'" 93.842 3.000 -MTQ "S2'" "C2'" "C1'" 120.000 3.000 -MTQ "S2'" "C2'" "C3'" 120.000 3.000 -MTQ "C1'" "C2'" "C3'" 120.000 3.000 -MTQ "C2'" "C1'" C6 120.000 3.000 -MTQ "C2'" "C1'" "S1'" 120.000 3.000 -MTQ C6 "C1'" "S1'" 120.000 3.000 -MTQ "C1'" C6 N5 120.000 3.000 -MTQ "C1'" C6 C7 120.000 3.000 -MTQ N5 C6 C7 120.000 3.000 -MTQ "C2'" "C3'" "C4'" 120.000 3.000 -MTQ "C2'" "C3'" "O3'" 120.000 3.000 -MTQ "C4'" "C3'" "O3'" 120.000 3.000 -MTQ "C3'" "C4'" "H4'1" 109.470 3.000 -MTQ "C3'" "C4'" "H4'2" 109.470 3.000 -MTQ "C3'" "C4'" "O4'" 109.470 3.000 -MTQ "H4'1" "C4'" "H4'2" 107.900 3.000 -MTQ "H4'1" "C4'" "O4'" 109.470 3.000 -MTQ "H4'2" "C4'" "O4'" 109.470 3.000 -MTQ "C4'" "O4'" P 120.500 3.000 -MTQ "O4'" P O3P 108.200 3.000 -MTQ "O4'" P O2P 108.200 3.000 -MTQ "O4'" P O1P 108.200 3.000 -MTQ O3P P O2P 119.900 3.000 -MTQ O3P P O1P 119.900 3.000 -MTQ O2P P O1P 119.900 3.000 -MTQ "C3'" "O3'" C7 111.800 3.000 -MTQ "O3'" C7 H7 109.470 3.000 -MTQ "O3'" C7 N8 109.500 3.000 -MTQ "O3'" C7 C6 109.470 3.000 -MTQ H7 C7 N8 109.500 3.000 -MTQ H7 C7 C6 109.470 3.000 -MTQ N8 C7 C6 109.500 3.000 -MTQ C7 N8 H8 120.000 3.000 -MTQ C7 N8 C10 120.000 3.000 -MTQ H8 N8 C10 120.000 3.000 -MTQ N8 C10 N1 120.000 3.000 -MTQ N8 C10 C9 120.000 3.000 -MTQ N1 C10 C9 120.000 3.000 -MTQ C10 N1 C2 120.000 3.000 -MTQ C10 C9 N5 120.000 3.000 -MTQ C10 C9 C4 120.000 3.000 -MTQ N5 C9 C4 120.000 3.000 -MTQ C9 N5 C6 120.000 3.000 -MTQ C9 C4 O4 120.000 3.000 -MTQ C9 C4 N3 120.000 3.000 -MTQ O4 C4 N3 120.000 3.000 -MTQ C4 N3 C2 120.000 3.000 -MTQ N3 C2 N2 120.000 3.000 -MTQ N3 C2 N1 120.000 3.000 -MTQ N2 C2 N1 120.000 3.000 -MTQ C2 N2 H2 120.000 3.000 -MTQ C2 N2 H2L 120.000 3.000 -MTQ H2 N2 H2L 120.000 3.000 +MTQ MOM1 "S1'" "C1'" 109.47 5.0 +MTQ MOM1 "S2'" "C2'" 109.47 5.0 +MTQ C2 N1 C10 119.062 3.00 +MTQ N1 C2 N2 118.933 1.50 +MTQ N1 C2 N3 122.131 2.12 +MTQ N2 C2 N3 118.936 1.50 +MTQ C2 N2 H2L 119.819 2.76 +MTQ C2 N2 H2 119.819 2.76 +MTQ H2L N2 H2 120.362 3.00 +MTQ C2 N3 C4 119.295 3.00 +MTQ N3 C4 O4 119.717 3.00 +MTQ N3 C4 C9 120.140 3.00 +MTQ O4 C4 C9 120.143 2.03 +MTQ C6 N5 C9 119.907 3.00 +MTQ N5 C6 C7 123.240 3.00 +MTQ N5 C6 "C1'" 116.902 3.00 +MTQ C7 C6 "C1'" 119.859 3.00 +MTQ C6 C7 N8 112.042 3.00 +MTQ C6 C7 "O3'" 111.088 3.00 +MTQ C6 C7 H7 108.125 2.86 +MTQ N8 C7 "O3'" 108.155 2.04 +MTQ N8 C7 H7 108.235 3.00 +MTQ "O3'" C7 H7 108.545 1.50 +MTQ C7 N8 C10 122.130 3.00 +MTQ C7 N8 H8 118.739 3.00 +MTQ C10 N8 H8 119.132 3.00 +MTQ C4 C9 N5 118.048 3.00 +MTQ C4 C9 C10 119.300 3.00 +MTQ N5 C9 C10 122.653 3.00 +MTQ N1 C10 N8 118.843 2.01 +MTQ N1 C10 C9 120.072 3.00 +MTQ N8 C10 C9 121.085 2.51 +MTQ C6 "C1'" "S1'" 120.621 3.00 +MTQ C6 "C1'" "C2'" 118.757 3.00 +MTQ "S1'" "C1'" "C2'" 120.621 3.00 +MTQ "C1'" "C2'" "S2'" 121.163 3.00 +MTQ "C1'" "C2'" "C3'" 117.673 2.73 +MTQ "S2'" "C2'" "C3'" 121.163 3.00 +MTQ "C2'" "C3'" "O3'" 123.615 1.50 +MTQ "C2'" "C3'" "C4'" 123.046 3.00 +MTQ "O3'" "C3'" "C4'" 113.339 3.00 +MTQ C7 "O3'" "C3'" 119.709 3.00 +MTQ "C3'" "C4'" "O4'" 109.497 3.00 +MTQ "C3'" "C4'" "H4'1" 109.367 1.61 +MTQ "C3'" "C4'" "H4'2" 109.367 1.61 +MTQ "O4'" "C4'" "H4'1" 112.245 3.00 +MTQ "O4'" "C4'" "H4'2" 112.245 3.00 +MTQ "H4'1" "C4'" "H4'2" 108.295 3.00 +MTQ "C4'" "O4'" P 121.760 3.00 +MTQ "O4'" P O1P 105.737 3.00 +MTQ "O4'" P O2P 105.737 3.00 +MTQ "O4'" P O3P 105.737 3.00 +MTQ O1P P O2P 112.951 3.00 +MTQ O1P P O3P 112.951 3.00 +MTQ O2P P O3P 112.951 3.00 +MTQ "S1'" MOM1 "S2'" 90.0 5.0 +MTQ "S1'" MOM1 OM1 90.0 5.0 +MTQ "S1'" MOM1 OM2 90.0 5.0 +MTQ "S2'" MOM1 OM1 180.0 5.0 +MTQ "S2'" MOM1 OM2 90.0 5.0 +MTQ OM1 MOM1 OM2 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -222,30 +261,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MTQ var_1 OM2 MOM1 "S1'" "C1'" 115.643 20.000 1 -MTQ var_2 OM2 MOM1 "S2'" "C2'" -118.960 20.000 1 -MTQ var_3 MOM1 "S2'" "C2'" "C3'" -171.329 20.000 1 -MTQ var_4 "S2'" "C2'" "C1'" C6 171.562 20.000 1 -MTQ var_5 "C2'" "C1'" "S1'" MOM1 6.609 20.000 1 -MTQ var_6 "C2'" "C1'" C6 N5 172.114 20.000 1 -MTQ var_7 "C1'" C6 C7 "O3'" 36.554 20.000 1 -MTQ var_8 "S2'" "C2'" "C3'" "O3'" 176.491 20.000 1 -MTQ var_9 "C2'" "C3'" "C4'" "O4'" 115.004 20.000 3 -MTQ var_10 "C3'" "C4'" "O4'" P 179.993 20.000 1 -MTQ var_11 "C4'" "O4'" P O1P 55.056 20.000 1 -MTQ var_12 "C2'" "C3'" "O3'" C7 34.243 20.000 1 -MTQ var_13 "C3'" "O3'" C7 N8 -167.081 20.000 1 -MTQ CONST_1 "O3'" C7 N8 C10 0.000 0.000 0 -MTQ CONST_2 C7 N8 C10 C9 0.000 0.000 0 -MTQ CONST_3 N8 C10 N1 C2 180.000 0.000 0 -MTQ CONST_4 C10 N1 C2 N3 0.000 0.000 0 -MTQ CONST_5 N8 C10 C9 C4 -177.924 0.000 0 -MTQ CONST_6 C10 C9 N5 C6 0.000 0.000 0 -MTQ CONST_7 C9 N5 C6 "C1'" 180.000 0.000 0 -MTQ CONST_8 C10 C9 C4 N3 0.000 0.000 0 -MTQ CONST_9 C9 C4 N3 C2 0.000 0.000 0 -MTQ CONST_10 C4 N3 C2 N2 180.000 0.000 0 -MTQ CONST_11 N3 C2 N2 H2L -179.962 0.000 0 +MTQ sp2_sp2_1 N2 C2 N1 C10 180.000 5.0 1 +MTQ sp2_sp2_2 N8 C10 N1 C2 180.000 5.0 1 +MTQ sp2_sp2_3 N1 C10 C9 C4 0.000 5.0 1 +MTQ sp2_sp2_4 "S1'" "C1'" "C2'" "S2'" 0.000 5.0 1 +MTQ sp2_sp2_5 "S2'" "C2'" "C3'" "C4'" 0.000 5.0 1 +MTQ sp2_sp2_6 "C4'" "C3'" "O3'" C7 180.000 5.0 1 +MTQ sp2_sp3_1 "C2'" "C3'" "C4'" "O4'" -90.000 20.0 6 +MTQ sp3_sp3_1 "C3'" "C4'" "O4'" P 180.000 10.0 3 +MTQ sp3_sp3_2 "C4'" "O4'" P O1P 60.000 10.0 3 +MTQ sp2_sp2_7 N1 C2 N2 H2L 180.000 5.0 2 +MTQ sp2_sp2_8 N2 C2 N3 C4 180.000 5.0 1 +MTQ sp2_sp2_9 O4 C4 N3 C2 180.000 5.0 1 +MTQ sp2_sp2_10 O4 C4 C9 N5 0.000 5.0 1 +MTQ sp2_sp2_11 C4 C9 N5 C6 180.000 5.0 1 +MTQ sp2_sp2_12 C7 C6 N5 C9 0.000 5.0 1 +MTQ sp2_sp2_13 "S1'" "C1'" C6 N5 0.000 5.0 1 +MTQ sp2_sp3_2 N5 C6 C7 N8 0.000 20.0 6 +MTQ sp2_sp3_3 C6 C7 "O3'" "C3'" -60.000 20.0 3 +MTQ sp2_sp3_4 C10 N8 C7 C6 0.000 20.0 6 +MTQ sp2_sp2_14 N1 C10 N8 C7 180.000 5.0 1 loop_ _chem_comp_chir.comp_id @@ -255,42 +290,86 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -MTQ chir_01 C7 C6 N8 "O3'" positiv +MTQ chir_1 C7 "O3'" N8 C6 negative +MTQ chir_2 P "O4'" O2P O3P both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -MTQ plan-1 N1 0.020 -MTQ plan-1 C2 0.020 -MTQ plan-1 C10 0.020 -MTQ plan-1 N3 0.020 -MTQ plan-1 C4 0.020 -MTQ plan-1 N2 0.020 -MTQ plan-1 O4 0.020 -MTQ plan-1 C9 0.020 -MTQ plan-1 N5 0.020 -MTQ plan-1 C6 0.020 -MTQ plan-1 C7 0.020 -MTQ plan-1 N8 0.020 -MTQ plan-1 "C1'" 0.020 -MTQ plan-1 H8 0.020 -MTQ plan-1 H2 0.020 -MTQ plan-1 H2L 0.020 -MTQ plan-2 N2 0.020 -MTQ plan-2 C2 0.020 -MTQ plan-2 H2L 0.020 -MTQ plan-2 H2 0.020 -MTQ plan-3 "C1'" 0.020 -MTQ plan-3 C6 0.020 -MTQ plan-3 "S1'" 0.020 -MTQ plan-3 "C2'" 0.020 -MTQ plan-4 "C2'" 0.020 -MTQ plan-4 "C1'" 0.020 -MTQ plan-4 "S2'" 0.020 -MTQ plan-4 "C3'" 0.020 -MTQ plan-5 "C3'" 0.020 -MTQ plan-5 "C2'" 0.020 -MTQ plan-5 "O3'" 0.020 -MTQ plan-5 "C4'" 0.020 +MTQ plan-1 C2 0.020 +MTQ plan-1 N1 0.020 +MTQ plan-1 N2 0.020 +MTQ plan-1 N3 0.020 +MTQ plan-2 C2 0.020 +MTQ plan-2 H2 0.020 +MTQ plan-2 H2L 0.020 +MTQ plan-2 N2 0.020 +MTQ plan-3 C4 0.020 +MTQ plan-3 C9 0.020 +MTQ plan-3 N3 0.020 +MTQ plan-3 O4 0.020 +MTQ plan-4 "C1'" 0.020 +MTQ plan-4 C6 0.020 +MTQ plan-4 C7 0.020 +MTQ plan-4 N5 0.020 +MTQ plan-5 C10 0.020 +MTQ plan-5 C7 0.020 +MTQ plan-5 H8 0.020 +MTQ plan-5 N8 0.020 +MTQ plan-6 C10 0.020 +MTQ plan-6 C4 0.020 +MTQ plan-6 C9 0.020 +MTQ plan-6 N5 0.020 +MTQ plan-7 C10 0.020 +MTQ plan-7 C9 0.020 +MTQ plan-7 N1 0.020 +MTQ plan-7 N8 0.020 +MTQ plan-8 "C1'" 0.020 +MTQ plan-8 "C2'" 0.020 +MTQ plan-8 C6 0.020 +MTQ plan-8 "S1'" 0.020 +MTQ plan-9 "C1'" 0.020 +MTQ plan-9 "C2'" 0.020 +MTQ plan-9 "C3'" 0.020 +MTQ plan-9 "S2'" 0.020 +MTQ plan-10 "C2'" 0.020 +MTQ plan-10 "C3'" 0.020 +MTQ plan-10 "C4'" 0.020 +MTQ plan-10 "O3'" 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MTQ ring-1 N1 NO +MTQ ring-1 C2 NO +MTQ ring-1 N3 NO +MTQ ring-1 C4 NO +MTQ ring-1 C9 NO +MTQ ring-1 C10 NO +MTQ ring-2 N5 NO +MTQ ring-2 C6 NO +MTQ ring-2 C7 NO +MTQ ring-2 N8 NO +MTQ ring-2 C9 NO +MTQ ring-2 C10 NO +MTQ ring-3 C6 NO +MTQ ring-3 C7 NO +MTQ ring-3 C1' NO +MTQ ring-3 C2' NO +MTQ ring-3 C3' NO +MTQ ring-3 O3' NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MTQ acedrg 311 'dictionary generator' +MTQ 'acedrg_database' 12 'data source' +MTQ rdkit 2019.09.1 'Chemoinformatics tool' +MTQ servalcat 0.4.93 'optimization tool' +MTQ metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MTV.cif b/m/MTV.cif index 0a2cf1cce..885403d2d 100644 --- a/m/MTV.cif +++ b/m/MTV.cif @@ -7,52 +7,53 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MTV MTV '(MOLYBDOPTERIN-S,S)-DIOXO-THIO-MOLYB' NON-POLYMER 34 27 . +MTV MTV (MOLYBDOPTERIN-S,S)-DIOXO-THIO-MOLYBDENUM(IV) NON-POLYMER 33 26 . data_comp_MTV loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MTV OM1 O O 0.000 1.761 4.332 -1.281 -MTV MOM1 MO MO -1.000 1.574 3.172 0.007 -MTV "S1'" S S2 0.000 -0.747 2.492 0.292 -MTV OM2 O OH1 0.000 2.379 3.826 1.717 -MTV HM11 H H 0.000 3.292 4.121 1.723 -MTV "S2'" S S2 0.000 2.416 0.971 -0.616 -MTV "C2'" C C 0.000 0.815 0.168 -0.419 -MTV "C1'" C C 0.000 -0.407 0.789 -0.170 -MTV C6 C CR6 0.000 -1.598 -0.046 -0.235 -MTV "C3'" C C 0.000 0.869 -1.228 -0.506 -MTV "C4'" C CH2 0.000 2.185 -1.889 -0.826 -MTV "H4'1" H H 0.000 2.934 -1.124 -1.040 -MTV "H4'2" H H 0.000 2.065 -2.533 -1.700 -MTV "O4'" O O2 0.000 2.608 -2.673 0.292 -MTV P P P 0.000 3.977 -3.521 0.300 -MTV O3P O OP -0.666 3.895 -4.620 -0.736 -MTV O2P O OP -0.666 4.184 -4.132 1.669 -MTV O1P O OP -0.666 5.138 -2.607 -0.025 -MTV "O3'" O O2 0.000 -0.210 -1.991 -0.314 -MTV C7 C CH1 0.000 -1.482 -1.448 -0.759 -MTV H7 H H 0.000 -1.532 -1.448 -1.857 -MTV N8 N NR16 0.000 -2.575 -2.261 -0.200 -MTV H8 H H 0.000 -2.424 -3.252 0.078 -MTV C10 C CR66 0.000 -3.809 -1.656 -0.060 -MTV N1 N NRD6 0.000 -4.936 -2.345 -0.093 -MTV C9 C CR66 0.000 -3.859 -0.255 0.130 -MTV N5 N NRD6 0.000 -2.737 0.466 0.144 -MTV C4 C CR6 0.000 -5.178 0.356 0.321 -MTV O4 O O 0.000 -5.298 1.556 0.523 -MTV N3 N NRD6 0.000 -6.249 -0.451 0.267 -MTV C2 C CR6 0.000 -6.114 -1.750 0.064 -MTV N2 N NH2 0.000 -7.252 -2.527 0.011 -MTV H22N H H 0.000 -8.168 -2.106 0.126 -MTV H21N H H 0.000 -7.185 -3.527 -0.143 +MTV MOM1 MOM1 MO MO 5.00 46.823 4.298 110.151 +MTV N1 N1 N NRD6 0 52.942 -0.633 106.473 +MTV C2 C2 C CR6 0 53.105 -0.368 105.150 +MTV N2 N2 N NH2 0 53.953 -1.107 104.448 +MTV N3 N3 N NRD6 0 52.430 0.630 104.524 +MTV C4 C4 C CR6 0 51.525 1.418 105.208 +MTV O4 O4 O O 0 50.926 2.296 104.612 +MTV N5 N5 N NRD6 0 50.362 1.867 107.284 +MTV C6 C6 C CR66 0 50.170 1.628 108.573 +MTV C7 C7 C CH1 0 51.146 0.774 109.376 +MTV N8 N8 N NR16 0 51.938 -0.118 108.522 +MTV C9 C9 C CR66 0 51.296 1.180 106.581 +MTV C10 C10 C CR66 0 52.078 0.124 107.220 +MTV "C1'" C1' C CR6 0 49.039 2.155 109.225 +MTV "S1'" S1' S S1 -1 48.138 3.393 108.532 +MTV "C2'" C2' C CR6 0 48.594 1.605 110.442 +MTV "S2'" S2' S S1 -1 47.252 2.306 111.176 +MTV "C3'" C3' C CR6 0 49.270 0.461 110.932 +MTV "O3'" O3' O O 0 50.447 0.011 110.410 +MTV "C4'" C4' C CH2 0 48.856 -0.431 112.076 +MTV "O4'" O4' O O2 0 48.894 -1.806 111.669 +MTV P P P P 0 47.595 -2.627 111.149 +MTV O1P O1P O O 0 46.594 -2.611 112.295 +MTV O2P O2P O OP -1 48.100 -4.027 110.835 +MTV O3P O3P O OP -1 47.092 -1.895 109.914 +MTV OM1 OM1 O O -1 48.165 4.956 110.873 +MTV OM2 OM2 O O -1 46.579 5.713 109.319 +MTV H21N H21N H H 0 54.071 -0.951 103.597 +MTV H22N H22N H H 0 54.396 -1.751 104.834 +MTV H7 H7 H H 0 51.795 1.408 109.831 +MTV H8 H8 H H 0 52.322 -0.818 108.881 +MTV "H4'1" H4'1 H H 0 47.951 -0.189 112.377 +MTV "H4'2" H4'2 H H 0 49.461 -0.276 112.839 +MTV HM11 HM11 H H 0 45.737 5.915 109.333 loop_ _chem_comp_tree.comp_id @@ -60,91 +61,130 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -MTV OM1 n/a MOM1 START -MTV MOM1 OM1 "S2'" . -MTV "S1'" MOM1 . . -MTV OM2 MOM1 HM11 . -MTV HM11 OM2 . . -MTV "S2'" MOM1 "C2'" . -MTV "C2'" "S2'" "C3'" . -MTV "C1'" "C2'" C6 . -MTV C6 "C1'" . . -MTV "C3'" "C2'" "O3'" . -MTV "C4'" "C3'" "O4'" . -MTV "H4'1" "C4'" . . -MTV "H4'2" "C4'" . . -MTV "O4'" "C4'" P . -MTV P "O4'" O1P . -MTV O3P P . . -MTV O2P P . . -MTV O1P P . . -MTV "O3'" "C3'" C7 . -MTV C7 "O3'" N8 . -MTV H7 C7 . . -MTV N8 C7 C10 . -MTV H8 N8 . . -MTV C10 N8 C9 . -MTV N1 C10 . . -MTV C9 C10 C4 . -MTV N5 C9 . . -MTV C4 C9 N3 . -MTV O4 C4 . . -MTV N3 C4 C2 . -MTV C2 N3 N2 . -MTV N2 C2 H21N . -MTV H22N N2 . . -MTV H21N N2 . END -MTV N1 C2 . ADD -MTV N5 C6 . ADD -MTV C6 C7 . ADD -MTV "C1'" "S1'" . ADD +MTV OM1 n/a MOM1 START +MTV MOM1 OM1 "S2'" . +MTV "S1'" MOM1 . . +MTV OM2 MOM1 HM11 . +MTV HM11 OM2 . . +MTV "S2'" MOM1 "C2'" . +MTV "C2'" "S2'" "C3'" . +MTV "C1'" "C2'" C6 . +MTV C6 "C1'" . . +MTV "C3'" "C2'" "O3'" . +MTV "C4'" "C3'" "O4'" . +MTV "H4'1" "C4'" . . +MTV "H4'2" "C4'" . . +MTV "O4'" "C4'" P . +MTV P "O4'" O1P . +MTV O3P P . . +MTV O2P P . . +MTV O1P P . . +MTV "O3'" "C3'" C7 . +MTV C7 "O3'" N8 . +MTV H7 C7 . . +MTV N8 C7 C10 . +MTV H8 N8 . . +MTV C10 N8 C9 . +MTV N1 C10 . . +MTV C9 C10 C4 . +MTV N5 C9 . . +MTV C4 C9 N3 . +MTV O4 C4 . . +MTV N3 C4 C2 . +MTV C2 N3 N2 . +MTV N2 C2 H21N . +MTV H22N N2 . . +MTV H21N N2 . END +MTV N1 C2 . ADD +MTV N5 C6 . ADD +MTV C6 C7 . ADD +MTV "C1'" "S1'" . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MTV N1 N[6](C[6,6]C[6,6]N[6])(C[6]N[6]N){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +MTV C2 C[6](N[6]C[6,6])(N[6]C[6])(NHH){1|C<3>,1|N<3>,1|O<1>} +MTV N2 N(C[6]N[6]2)(H)2 +MTV N3 N[6](C[6]C[6,6]O)(C[6]N[6]N){1|C<3>,1|N<2>} +MTV C4 C[6](C[6,6]C[6,6]N[6])(N[6]C[6])(O){1|C<3>,1|N<2>,2|N<3>} +MTV O4 O(C[6]C[6,6]N[6]) +MTV N5 N[6](C[6,6]C[6,6]C[6])2{1|C<3>,1|H<1>,1|N<3>,1|O<1>,1|O<2>,1|S<1>,2|N<2>} +MTV C6 C[6,6](C[6,6]N[6]O[6]H)(N[6]C[6,6])(C[6]C[6]S){1|H<1>,1|S<1>,3|C<3>} +MTV C7 C[6,6](C[6,6]C[6]N[6])(N[6]C[6,6]H)(O[6]C[6])(H){1|C<4>,1|N<2>,1|S<1>,2|C<3>} +MTV N8 N[6](C[6,6]C[6,6]O[6]H)(C[6,6]C[6,6]N[6])(H){1|N<2>,4|C<3>} +MTV C9 C[6,6](C[6,6]N[6]2)(N[6]C[6,6])(C[6]N[6]O){1|C<4>,1|H<1>,2|C<3>} +MTV C10 C[6,6](C[6,6]C[6]N[6])(N[6]C[6,6]H)(N[6]C[6]){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,1|O<2>} +MTV "C1'" C[6](C[6,6]C[6,6]N[6])(C[6]C[6]S)(S){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<2>} +MTV "S1'" S(C[6]C[6,6]C[6]) +MTV "C2'" C[6](C[6]C[6,6]S)(C[6]O[6]C)(S){1|C<4>,1|N<2>} +MTV "S2'" S(C[6]C[6]2) +MTV "C3'" C[6](O[6]C[6,6])(C[6]C[6]S)(CHHO){1|C<3>,1|H<1>,1|N<3>,1|S<1>} +MTV "O3'" O[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]C){1|H<1>,1|N<2>,1|S<1>,2|C<3>} +MTV "C4'" C(C[6]C[6]O[6])(OP)(H)2 +MTV "O4'" O(CC[6]HH)(PO3) +MTV P P(OC)(O)3 +MTV O1P O(PO3) +MTV O2P O(PO3) +MTV O3P O(PO3) +MTV OM1 O +MTV OM2 O(H) +MTV H21N H(NC[6]H) +MTV H22N H(NC[6]H) +MTV H7 H(C[6,6]C[6,6]N[6]O[6]) +MTV H8 H(N[6]C[6,6]2) +MTV "H4'1" H(CC[6]HO) +MTV "H4'2" H(CC[6]HO) +MTV HM11 H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MTV N1 C2 single 1.350 0.020 1.350 0.020 -MTV N2 C2 single 1.355 0.020 1.355 0.020 -MTV C2 N3 double 1.350 0.020 1.350 0.020 -MTV N3 C4 single 1.350 0.020 1.350 0.020 -MTV O4 C4 double 1.250 0.020 1.250 0.020 -MTV N5 C6 single 1.350 0.020 1.350 0.020 -MTV C6 C7 single 1.480 0.020 1.480 0.020 -MTV N8 C7 single 1.465 0.020 1.465 0.020 -MTV C4 C9 single 1.490 0.020 1.490 0.020 -MTV N5 C9 double 1.350 0.020 1.350 0.020 -MTV N1 C10 double 1.350 0.020 1.350 0.020 -MTV C10 N8 single 1.337 0.020 1.337 0.020 -MTV C9 C10 single 1.490 0.020 1.490 0.020 -MTV C6 "C1'" double 1.500 0.020 1.500 0.020 -MTV "C1'" "S1'" single 1.665 0.020 1.665 0.020 -MTV "C1'" "C2'" single 1.460 0.020 1.460 0.020 -MTV "C2'" "S2'" single 1.665 0.020 1.665 0.020 -MTV "C3'" "C2'" double 1.330 0.020 1.330 0.020 -MTV C7 "O3'" single 1.426 0.020 1.426 0.020 -MTV "O3'" "C3'" single 1.454 0.020 1.454 0.020 -MTV "C4'" "C3'" single 1.510 0.020 1.510 0.020 -MTV "O4'" "C4'" single 1.426 0.020 1.426 0.020 -MTV P "O4'" single 1.610 0.020 1.610 0.020 -MTV O1P P deloc 1.510 0.020 1.510 0.020 -MTV O2P P deloc 1.510 0.020 1.510 0.020 -MTV O3P P deloc 1.510 0.020 1.510 0.020 -MTV "S1'" MOM1 single 2.325 0.020 2.325 0.020 -MTV "S2'" MOM1 single 2.325 0.020 2.325 0.020 -MTV H7 C7 single 1.089 0.010 0.989 0.005 -MTV H8 N8 single 1.016 0.010 0.899 0.007 -MTV MOM1 OM1 double 1.865 0.020 1.865 0.020 -MTV OM2 MOM1 single 2.059 0.020 2.059 0.020 -MTV "H4'1" "C4'" single 1.089 0.010 0.989 0.005 -MTV "H4'2" "C4'" single 1.089 0.010 0.989 0.005 -MTV H21N N2 single 1.016 0.010 0.899 0.007 -MTV H22N N2 single 1.016 0.010 0.899 0.007 -MTV HM11 OM2 single 0.970 0.012 0.839 0.014 +MTV "S1'" MOM1 SINGLE n 2.37 0.1 2.37 0.1 +MTV "S2'" MOM1 SINGLE n 2.37 0.1 2.37 0.1 +MTV MOM1 OM1 SINGLE n 1.66 0.02 1.66 0.02 +MTV MOM1 OM2 SINGLE n 1.66 0.02 1.66 0.02 +MTV N1 C2 SINGLE n 1.353 0.0117 1.353 0.0117 +MTV C2 N2 SINGLE n 1.322 0.0151 1.322 0.0151 +MTV C2 N3 DOUBLE n 1.353 0.0100 1.353 0.0100 +MTV N3 C4 SINGLE n 1.368 0.0183 1.368 0.0183 +MTV C4 O4 DOUBLE n 1.216 0.0182 1.216 0.0182 +MTV N5 C6 SINGLE n 1.302 0.0200 1.302 0.0200 +MTV C6 C7 SINGLE n 1.505 0.0195 1.505 0.0195 +MTV C7 N8 SINGLE n 1.460 0.0142 1.460 0.0142 +MTV C4 C9 SINGLE n 1.396 0.0200 1.396 0.0200 +MTV N5 C9 DOUBLE n 1.336 0.0197 1.336 0.0197 +MTV N1 C10 DOUBLE n 1.356 0.0200 1.356 0.0200 +MTV N8 C10 SINGLE n 1.319 0.0169 1.319 0.0169 +MTV C9 C10 SINGLE n 1.440 0.0200 1.440 0.0200 +MTV C6 "C1'" DOUBLE n 1.382 0.0200 1.382 0.0200 +MTV "C1'" "S1'" SINGLE n 1.672 0.0199 1.672 0.0199 +MTV "C1'" "C2'" SINGLE n 1.379 0.0200 1.379 0.0200 +MTV "C2'" "S2'" SINGLE n 1.672 0.0199 1.672 0.0199 +MTV "C2'" "C3'" DOUBLE n 1.378 0.0200 1.378 0.0200 +MTV C7 "O3'" SINGLE n 1.460 0.0142 1.460 0.0142 +MTV "C3'" "O3'" SINGLE n 1.346 0.0200 1.346 0.0200 +MTV "C3'" "C4'" SINGLE n 1.502 0.0134 1.502 0.0134 +MTV "C4'" "O4'" SINGLE n 1.428 0.0200 1.428 0.0200 +MTV "O4'" P SINGLE n 1.620 0.0143 1.620 0.0143 +MTV P O1P DOUBLE n 1.521 0.0200 1.521 0.0200 +MTV P O2P SINGLE n 1.521 0.0200 1.521 0.0200 +MTV P O3P SINGLE n 1.521 0.0200 1.521 0.0200 +MTV N2 H21N SINGLE n 1.013 0.0120 0.871 0.0200 +MTV N2 H22N SINGLE n 1.013 0.0120 0.871 0.0200 +MTV C7 H7 SINGLE n 1.092 0.0100 1.015 0.0200 +MTV N8 H8 SINGLE n 1.013 0.0120 0.875 0.0200 +MTV "C4'" "H4'1" SINGLE n 1.092 0.0100 0.986 0.0200 +MTV "C4'" "H4'2" SINGLE n 1.092 0.0100 0.986 0.0200 +MTV OM2 HM11 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -153,68 +193,68 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MTV OM1 MOM1 "S1'" 90.000 3.000 -MTV OM1 MOM1 OM2 90.000 3.000 -MTV OM1 MOM1 "S2'" 90.000 3.000 -MTV "S1'" MOM1 OM2 90.000 3.000 -MTV "S1'" MOM1 "S2'" 90.000 3.000 -MTV OM2 MOM1 "S2'" 90.000 3.000 -MTV MOM1 "S1'" "C1'" 93.107 3.000 -MTV MOM1 OM2 HM11 120.000 3.000 -MTV MOM1 "S2'" "C2'" 93.873 3.000 -MTV "S2'" "C2'" "C1'" 120.000 3.000 -MTV "S2'" "C2'" "C3'" 120.000 3.000 -MTV "C1'" "C2'" "C3'" 120.000 3.000 -MTV "C2'" "C1'" C6 120.000 3.000 -MTV "C2'" "C1'" "S1'" 120.000 3.000 -MTV C6 "C1'" "S1'" 120.000 3.000 -MTV "C1'" C6 N5 120.000 3.000 -MTV "C1'" C6 C7 120.000 3.000 -MTV N5 C6 C7 120.000 3.000 -MTV "C2'" "C3'" "C4'" 120.000 3.000 -MTV "C2'" "C3'" "O3'" 120.000 3.000 -MTV "C4'" "C3'" "O3'" 120.000 3.000 -MTV "C3'" "C4'" "H4'1" 109.470 3.000 -MTV "C3'" "C4'" "H4'2" 109.470 3.000 -MTV "C3'" "C4'" "O4'" 109.470 3.000 -MTV "H4'1" "C4'" "H4'2" 107.900 3.000 -MTV "H4'1" "C4'" "O4'" 109.470 3.000 -MTV "H4'2" "C4'" "O4'" 109.470 3.000 -MTV "C4'" "O4'" P 120.500 3.000 -MTV "O4'" P O3P 108.200 3.000 -MTV "O4'" P O2P 108.200 3.000 -MTV "O4'" P O1P 108.200 3.000 -MTV O3P P O2P 119.900 3.000 -MTV O3P P O1P 119.900 3.000 -MTV O2P P O1P 119.900 3.000 -MTV "C3'" "O3'" C7 111.800 3.000 -MTV "O3'" C7 H7 109.470 3.000 -MTV "O3'" C7 N8 109.500 3.000 -MTV "O3'" C7 C6 109.470 3.000 -MTV H7 C7 N8 109.500 3.000 -MTV H7 C7 C6 109.470 3.000 -MTV N8 C7 C6 109.500 3.000 -MTV C7 N8 H8 120.000 3.000 -MTV C7 N8 C10 120.000 3.000 -MTV H8 N8 C10 120.000 3.000 -MTV N8 C10 N1 120.000 3.000 -MTV N8 C10 C9 120.000 3.000 -MTV N1 C10 C9 120.000 3.000 -MTV C10 N1 C2 120.000 3.000 -MTV C10 C9 N5 120.000 3.000 -MTV C10 C9 C4 120.000 3.000 -MTV N5 C9 C4 120.000 3.000 -MTV C9 N5 C6 120.000 3.000 -MTV C9 C4 O4 120.000 3.000 -MTV C9 C4 N3 120.000 3.000 -MTV O4 C4 N3 120.000 3.000 -MTV C4 N3 C2 120.000 3.000 -MTV N3 C2 N2 120.000 3.000 -MTV N3 C2 N1 120.000 3.000 -MTV N2 C2 N1 120.000 3.000 -MTV C2 N2 H22N 120.000 3.000 -MTV C2 N2 H21N 120.000 3.000 -MTV H22N N2 H21N 120.000 3.000 +MTV MOM1 "S1'" "C1'" 109.47 5.0 +MTV MOM1 "S2'" "C2'" 109.47 5.0 +MTV MOM1 OM2 HM11 109.47 5.0 +MTV C2 N1 C10 119.062 3.00 +MTV N1 C2 N2 118.933 1.50 +MTV N1 C2 N3 122.131 2.12 +MTV N2 C2 N3 118.936 1.50 +MTV C2 N2 H21N 119.819 2.76 +MTV C2 N2 H22N 119.819 2.76 +MTV H21N N2 H22N 120.362 3.00 +MTV C2 N3 C4 119.295 3.00 +MTV N3 C4 O4 119.717 3.00 +MTV N3 C4 C9 120.140 3.00 +MTV O4 C4 C9 120.143 2.03 +MTV C6 N5 C9 119.907 3.00 +MTV N5 C6 C7 123.240 3.00 +MTV N5 C6 "C1'" 116.902 3.00 +MTV C7 C6 "C1'" 119.859 3.00 +MTV C6 C7 N8 112.042 3.00 +MTV C6 C7 "O3'" 111.088 3.00 +MTV C6 C7 H7 108.125 2.86 +MTV N8 C7 "O3'" 108.155 2.04 +MTV N8 C7 H7 108.235 3.00 +MTV "O3'" C7 H7 108.545 1.50 +MTV C7 N8 C10 122.130 3.00 +MTV C7 N8 H8 118.739 3.00 +MTV C10 N8 H8 119.132 3.00 +MTV C4 C9 N5 118.048 3.00 +MTV C4 C9 C10 119.300 3.00 +MTV N5 C9 C10 122.653 3.00 +MTV N1 C10 N8 118.843 2.01 +MTV N1 C10 C9 120.072 3.00 +MTV N8 C10 C9 121.085 2.51 +MTV C6 "C1'" "S1'" 120.621 3.00 +MTV C6 "C1'" "C2'" 118.757 3.00 +MTV "S1'" "C1'" "C2'" 120.621 3.00 +MTV "C1'" "C2'" "S2'" 121.163 3.00 +MTV "C1'" "C2'" "C3'" 117.673 2.73 +MTV "S2'" "C2'" "C3'" 121.163 3.00 +MTV "C2'" "C3'" "O3'" 123.615 1.50 +MTV "C2'" "C3'" "C4'" 123.046 3.00 +MTV "O3'" "C3'" "C4'" 113.339 3.00 +MTV C7 "O3'" "C3'" 119.709 3.00 +MTV "C3'" "C4'" "O4'" 109.497 3.00 +MTV "C3'" "C4'" "H4'1" 109.367 1.61 +MTV "C3'" "C4'" "H4'2" 109.367 1.61 +MTV "O4'" "C4'" "H4'1" 112.245 3.00 +MTV "O4'" "C4'" "H4'2" 112.245 3.00 +MTV "H4'1" "C4'" "H4'2" 108.295 3.00 +MTV "C4'" "O4'" P 121.760 3.00 +MTV "O4'" P O1P 105.737 3.00 +MTV "O4'" P O2P 105.737 3.00 +MTV "O4'" P O3P 105.737 3.00 +MTV O1P P O2P 112.951 3.00 +MTV O1P P O3P 112.951 3.00 +MTV O2P P O3P 112.951 3.00 +MTV "S1'" MOM1 "S2'" 90.0 5.0 +MTV "S1'" MOM1 OM2 90.0 5.0 +MTV "S1'" MOM1 OM1 90.0 5.0 +MTV "S2'" MOM1 OM2 180.0 5.0 +MTV "S2'" MOM1 OM1 90.0 5.0 +MTV OM2 MOM1 OM1 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -226,31 +266,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MTV var_1 OM1 MOM1 "S1'" "C1'" 115.598 20.000 1 -MTV var_2 OM1 MOM1 OM2 HM11 -53.358 20.000 1 -MTV var_3 OM1 MOM1 "S2'" "C2'" -118.918 20.000 1 -MTV var_4 MOM1 "S2'" "C2'" "C3'" -171.332 20.000 1 -MTV var_5 "S2'" "C2'" "C1'" C6 171.603 20.000 1 -MTV var_6 "C2'" "C1'" "S1'" MOM1 6.600 20.000 1 -MTV var_7 "C2'" "C1'" C6 N5 172.140 20.000 1 -MTV var_8 "C1'" C6 C7 "O3'" 36.556 20.000 1 -MTV var_9 "S2'" "C2'" "C3'" "O3'" 176.414 20.000 1 -MTV var_10 "C2'" "C3'" "C4'" "O4'" 114.992 20.000 3 -MTV var_11 "C3'" "C4'" "O4'" P 179.973 20.000 1 -MTV var_12 "C4'" "O4'" P O1P 55.006 20.000 1 -MTV var_13 "C2'" "C3'" "O3'" C7 34.302 20.000 1 -MTV var_14 "C3'" "O3'" C7 N8 -167.099 20.000 1 -MTV CONST_1 "O3'" C7 N8 C10 0.000 0.000 0 -MTV CONST_2 C7 N8 C10 C9 0.000 0.000 0 -MTV CONST_3 N8 C10 N1 C2 180.000 0.000 0 -MTV CONST_4 C10 N1 C2 N3 0.000 0.000 0 -MTV CONST_5 N8 C10 C9 C4 -177.987 0.000 0 -MTV CONST_6 C10 C9 N5 C6 0.000 0.000 0 -MTV CONST_7 C9 N5 C6 "C1'" 180.000 0.000 0 -MTV CONST_8 C10 C9 C4 N3 0.000 0.000 0 -MTV CONST_9 C9 C4 N3 C2 0.000 0.000 0 -MTV CONST_10 C4 N3 C2 N2 180.000 0.000 0 -MTV CONST_11 N3 C2 N2 H21N 179.987 0.000 0 +MTV sp2_sp2_1 N2 C2 N1 C10 180.000 5.0 1 +MTV sp2_sp2_2 N8 C10 N1 C2 180.000 5.0 1 +MTV sp2_sp2_3 N1 C10 C9 C4 0.000 5.0 1 +MTV sp2_sp2_4 "S1'" "C1'" "C2'" "S2'" 0.000 5.0 1 +MTV sp2_sp2_5 "S2'" "C2'" "C3'" "C4'" 0.000 5.0 1 +MTV sp2_sp2_6 "C4'" "C3'" "O3'" C7 180.000 5.0 1 +MTV sp2_sp3_1 "C2'" "C3'" "C4'" "O4'" -90.000 20.0 6 +MTV sp3_sp3_1 "C3'" "C4'" "O4'" P 180.000 10.0 3 +MTV sp3_sp3_2 "C4'" "O4'" P O1P 60.000 10.0 3 +MTV sp2_sp2_7 N1 C2 N2 H21N 180.000 5.0 2 +MTV sp2_sp2_8 N2 C2 N3 C4 180.000 5.0 1 +MTV sp2_sp2_9 O4 C4 N3 C2 180.000 5.0 1 +MTV sp2_sp2_10 O4 C4 C9 N5 0.000 5.0 1 +MTV sp2_sp2_11 C4 C9 N5 C6 180.000 5.0 1 +MTV sp2_sp2_12 C7 C6 N5 C9 0.000 5.0 1 +MTV sp2_sp2_13 "S1'" "C1'" C6 N5 0.000 5.0 1 +MTV sp2_sp3_2 N5 C6 C7 N8 0.000 20.0 6 +MTV sp2_sp3_3 C6 C7 "O3'" "C3'" -60.000 20.0 3 +MTV sp2_sp3_4 C10 N8 C7 C6 0.000 20.0 6 +MTV sp2_sp2_14 N1 C10 N8 C7 180.000 5.0 1 loop_ _chem_comp_chir.comp_id @@ -260,42 +295,86 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -MTV chir_01 C7 C6 N8 "O3'" positiv +MTV chir_1 C7 "O3'" N8 C6 negative +MTV chir_2 P "O4'" O2P O3P both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -MTV plan-1 N1 0.020 -MTV plan-1 C2 0.020 -MTV plan-1 C10 0.020 -MTV plan-1 N3 0.020 -MTV plan-1 C4 0.020 -MTV plan-1 N2 0.020 -MTV plan-1 O4 0.020 -MTV plan-1 C9 0.020 -MTV plan-1 N5 0.020 -MTV plan-1 C6 0.020 -MTV plan-1 C7 0.020 -MTV plan-1 N8 0.020 -MTV plan-1 "C1'" 0.020 -MTV plan-1 H8 0.020 -MTV plan-1 H22N 0.020 -MTV plan-1 H21N 0.020 -MTV plan-2 N2 0.020 -MTV plan-2 C2 0.020 -MTV plan-2 H21N 0.020 -MTV plan-2 H22N 0.020 -MTV plan-3 "C1'" 0.020 -MTV plan-3 C6 0.020 -MTV plan-3 "S1'" 0.020 -MTV plan-3 "C2'" 0.020 -MTV plan-4 "C2'" 0.020 -MTV plan-4 "C1'" 0.020 -MTV plan-4 "S2'" 0.020 -MTV plan-4 "C3'" 0.020 -MTV plan-5 "C3'" 0.020 -MTV plan-5 "C2'" 0.020 -MTV plan-5 "O3'" 0.020 -MTV plan-5 "C4'" 0.020 +MTV plan-1 C2 0.020 +MTV plan-1 N1 0.020 +MTV plan-1 N2 0.020 +MTV plan-1 N3 0.020 +MTV plan-2 C2 0.020 +MTV plan-2 H21N 0.020 +MTV plan-2 H22N 0.020 +MTV plan-2 N2 0.020 +MTV plan-3 C4 0.020 +MTV plan-3 C9 0.020 +MTV plan-3 N3 0.020 +MTV plan-3 O4 0.020 +MTV plan-4 "C1'" 0.020 +MTV plan-4 C6 0.020 +MTV plan-4 C7 0.020 +MTV plan-4 N5 0.020 +MTV plan-5 C10 0.020 +MTV plan-5 C7 0.020 +MTV plan-5 H8 0.020 +MTV plan-5 N8 0.020 +MTV plan-6 C10 0.020 +MTV plan-6 C4 0.020 +MTV plan-6 C9 0.020 +MTV plan-6 N5 0.020 +MTV plan-7 C10 0.020 +MTV plan-7 C9 0.020 +MTV plan-7 N1 0.020 +MTV plan-7 N8 0.020 +MTV plan-8 "C1'" 0.020 +MTV plan-8 "C2'" 0.020 +MTV plan-8 C6 0.020 +MTV plan-8 "S1'" 0.020 +MTV plan-9 "C1'" 0.020 +MTV plan-9 "C2'" 0.020 +MTV plan-9 "C3'" 0.020 +MTV plan-9 "S2'" 0.020 +MTV plan-10 "C2'" 0.020 +MTV plan-10 "C3'" 0.020 +MTV plan-10 "C4'" 0.020 +MTV plan-10 "O3'" 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MTV ring-1 N1 NO +MTV ring-1 C2 NO +MTV ring-1 N3 NO +MTV ring-1 C4 NO +MTV ring-1 C9 NO +MTV ring-1 C10 NO +MTV ring-2 N5 NO +MTV ring-2 C6 NO +MTV ring-2 C7 NO +MTV ring-2 N8 NO +MTV ring-2 C9 NO +MTV ring-2 C10 NO +MTV ring-3 C6 NO +MTV ring-3 C7 NO +MTV ring-3 C1' NO +MTV ring-3 C2' NO +MTV ring-3 C3' NO +MTV ring-3 O3' NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MTV acedrg 311 'dictionary generator' +MTV 'acedrg_database' 12 'data source' +MTV rdkit 2019.09.1 'Chemoinformatics tool' +MTV servalcat 0.4.93 'optimization tool' +MTV metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MYQ.cif b/m/MYQ.cif index 826191098..64e9cbbe7 100644 --- a/m/MYQ.cif +++ b/m/MYQ.cif @@ -7,31 +7,32 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MYQ MYQ '(S)-(1,2-DICARBOXYETHYLTHIO)GOLD ' NON-POLYMER 13 10 . +MYQ MYQ (S)-(1,2-DICARBOXYETHYLTHIO)GOLD NON-POLYMER 12 9 . data_comp_MYQ loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MYQ AU AU AU 0.000 0.000 0.000 0.000 -MYQ S S S2 0.000 -1.493 -1.635 1.163 -MYQ C2 C CH1 0.000 -1.764 -3.143 0.219 -MYQ H2 H H 0.000 -1.099 -3.832 0.759 -MYQ C1 C C 0.000 -1.370 -3.440 -1.184 -MYQ O2 O OC -0.500 -1.553 -4.557 -1.715 -MYQ O1 O OC -0.500 -0.781 -2.590 -1.888 -MYQ C3 C CH2 0.000 -3.131 -3.718 0.613 -MYQ H32 H H 0.000 -3.544 -2.952 1.273 -MYQ H31 H H 0.000 -2.871 -4.601 1.201 -MYQ C4 C C 0.000 -4.164 -4.093 -0.442 -MYQ O3 O OC -0.500 -4.813 -5.149 -0.270 -MYQ O4 O OC -0.500 -4.401 -3.371 -1.436 +MYQ AU AU AU AU 1.00 30.647 57.823 64.023 +MYQ S S S S1 -1 29.844 55.757 63.448 +MYQ O1 O1 O O 0 32.562 54.533 63.778 +MYQ O2 O2 O OC -1 32.342 54.548 65.974 +MYQ O3 O3 O OC -1 31.212 51.935 62.992 +MYQ O4 O4 O O 0 29.344 52.700 62.116 +MYQ C1 C1 C C 0 31.861 54.544 64.817 +MYQ C2 C2 C CH1 0 30.346 54.548 64.695 +MYQ C3 C3 C CH2 0 29.760 53.176 64.413 +MYQ C4 C4 C C 0 30.134 52.560 63.074 +MYQ H2 H2 H H 0 30.011 54.853 65.565 +MYQ H31 H31 H H 0 28.787 53.235 64.455 +MYQ H32 H32 H H 0 30.044 52.562 65.115 loop_ _chem_comp_tree.comp_id @@ -39,41 +40,59 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -MYQ AU n/a S START -MYQ S AU C2 . -MYQ C2 S C3 . -MYQ H2 C2 . . -MYQ C1 C2 O1 . -MYQ O2 C1 . . -MYQ O1 C1 . . -MYQ C3 C2 C4 . -MYQ H32 C3 . . -MYQ H31 C3 . . -MYQ C4 C3 O4 . -MYQ O3 C4 . . -MYQ O4 C4 . END +MYQ AU n/a S START +MYQ S AU C2 . +MYQ C2 S C3 . +MYQ H2 C2 . . +MYQ C1 C2 O1 . +MYQ O2 C1 . . +MYQ O1 C1 . . +MYQ C3 C2 C4 . +MYQ H32 C3 . . +MYQ H31 C3 . . +MYQ C4 C3 O4 . +MYQ O3 C4 . . +MYQ O4 C4 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MYQ S S(CCCH) +MYQ O1 O(CCO) +MYQ O2 O(CCO) +MYQ O3 O(CCO) +MYQ O4 O(CCO) +MYQ C1 C(CCHS)(O)2 +MYQ C2 C(CCHH)(COO)(H)(S) +MYQ C3 C(CCHS)(COO)(H)2 +MYQ C4 C(CCHH)(O)2 +MYQ H2 H(CCCS) +MYQ H31 H(CCCH) +MYQ H32 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MYQ C2 S single 1.765 0.020 1.765 0.020 -MYQ S AU single 1.800 0.020 1.800 0.020 -MYQ O1 C1 deloc 1.250 0.020 1.250 0.020 -MYQ O2 C1 deloc 1.250 0.020 1.250 0.020 -MYQ O3 C4 deloc 1.250 0.020 1.250 0.020 -MYQ O4 C4 deloc 1.250 0.020 1.250 0.020 -MYQ C1 C2 single 1.500 0.020 1.500 0.020 -MYQ C3 C2 single 1.524 0.020 1.524 0.020 -MYQ H2 C2 single 1.089 0.010 0.989 0.005 -MYQ C4 C3 single 1.510 0.020 1.510 0.020 -MYQ H31 C3 single 1.089 0.010 0.989 0.005 -MYQ H32 C3 single 1.089 0.010 0.989 0.005 +MYQ S AU SINGLE n 2.29 0.05 2.29 0.05 +MYQ S C2 SINGLE n 1.804 0.0166 1.804 0.0166 +MYQ O1 C1 DOUBLE n 1.251 0.0183 1.251 0.0183 +MYQ O2 C1 SINGLE n 1.251 0.0183 1.251 0.0183 +MYQ O3 C4 SINGLE n 1.249 0.0161 1.249 0.0161 +MYQ O4 C4 DOUBLE n 1.249 0.0161 1.249 0.0161 +MYQ C1 C2 SINGLE n 1.507 0.0200 1.507 0.0200 +MYQ C2 C3 SINGLE n 1.509 0.0200 1.509 0.0200 +MYQ C3 C4 SINGLE n 1.519 0.0112 1.519 0.0112 +MYQ C2 H2 SINGLE n 1.092 0.0100 0.980 0.0180 +MYQ C3 H31 SINGLE n 1.092 0.0100 0.975 0.0100 +MYQ C3 H32 SINGLE n 1.092 0.0100 0.975 0.0100 loop_ _chem_comp_angle.comp_id @@ -82,25 +101,25 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MYQ AU S C2 113.194 3.000 -MYQ S C2 H2 109.500 3.000 -MYQ S C2 C1 109.500 3.000 -MYQ S C2 C3 109.500 3.000 -MYQ H2 C2 C1 108.810 3.000 -MYQ H2 C2 C3 108.340 3.000 -MYQ C1 C2 C3 109.470 3.000 -MYQ C2 C1 O2 118.500 3.000 -MYQ C2 C1 O1 118.500 3.000 -MYQ O2 C1 O1 123.000 3.000 -MYQ C2 C3 H32 109.470 3.000 -MYQ C2 C3 H31 109.470 3.000 -MYQ C2 C3 C4 109.470 3.000 -MYQ H32 C3 H31 107.900 3.000 -MYQ H32 C3 C4 109.470 3.000 -MYQ H31 C3 C4 109.470 3.000 -MYQ C3 C4 O3 118.500 3.000 -MYQ C3 C4 O4 118.500 3.000 -MYQ O3 C4 O4 123.000 3.000 +MYQ AU S C2 109.47 5.0 +MYQ O1 C1 O2 125.072 3.00 +MYQ O1 C1 C2 117.464 3.00 +MYQ O2 C1 C2 117.464 3.00 +MYQ S C2 C1 109.237 1.50 +MYQ S C2 C3 111.526 2.43 +MYQ S C2 H2 109.084 1.50 +MYQ C1 C2 C3 113.349 3.00 +MYQ C1 C2 H2 108.866 3.00 +MYQ C3 C2 H2 109.439 1.50 +MYQ C2 C3 C4 113.349 3.00 +MYQ C2 C3 H31 109.439 1.50 +MYQ C2 C3 H32 109.439 1.50 +MYQ C4 C3 H31 108.531 1.50 +MYQ C4 C3 H32 108.531 1.50 +MYQ H31 C3 H32 107.937 1.50 +MYQ O3 C4 O4 123.612 1.82 +MYQ O3 C4 C3 118.194 3.00 +MYQ O4 C4 C3 118.194 3.00 loop_ _chem_comp_tor.comp_id @@ -112,10 +131,9 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MYQ var_1 AU S C2 C3 -152.318 20.000 1 -MYQ var_2 S C2 C1 O1 -0.847 20.000 3 -MYQ var_3 S C2 C3 C4 128.815 20.000 3 -MYQ var_4 C2 C3 C4 O4 -42.787 20.000 3 +MYQ sp2_sp3_1 O1 C1 C2 S 0.000 20.0 6 +MYQ sp3_sp3_1 S C2 C3 C4 180.000 10.0 3 +MYQ sp2_sp3_2 O3 C4 C3 C2 120.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -125,7 +143,7 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -MYQ chir_01 C2 S C1 C3 positiv +MYQ chir_1 C2 S C1 C3 positive loop_ _chem_comp_plane_atom.comp_id @@ -133,10 +151,21 @@ _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd MYQ plan-1 C1 0.020 +MYQ plan-1 C2 0.020 MYQ plan-1 O1 0.020 MYQ plan-1 O2 0.020 -MYQ plan-1 C2 0.020 +MYQ plan-2 C3 0.020 MYQ plan-2 C4 0.020 MYQ plan-2 O3 0.020 MYQ plan-2 O4 0.020 -MYQ plan-2 C3 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MYQ acedrg 311 'dictionary generator' +MYQ 'acedrg_database' 12 'data source' +MYQ rdkit 2019.09.1 'Chemoinformatics tool' +MYQ servalcat 0.4.93 'optimization tool' +MYQ metalCoord 0.1.63 'metal coordination analysis' diff --git a/n/N2N.cif b/n/N2N.cif new file mode 100644 index 000000000..d149a32a5 --- /dev/null +++ b/n/N2N.cif @@ -0,0 +1,555 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +N2N N2N . NON-POLYMER 70 39 . + +data_comp_N2N +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +N2N PT1 PT1 PT PT 2.00 -1.863 17.320 -9.466 +N2N C01 C01 C CH3 0 -11.812 13.505 -3.470 +N2N O02 O02 O O 0 -13.046 13.431 -4.195 +N2N C03 C03 C CR6 0 -13.107 12.965 -5.490 +N2N C04 C04 C CR16 0 -12.049 12.548 -6.301 +N2N C05 C05 C CR6 0 -12.282 12.096 -7.600 +N2N C06 C06 C CH1 0 -11.158 11.626 -8.543 +N2N C07 C07 C CR66 0 -10.107 10.751 -7.841 +N2N C08 C08 C CR16 0 -10.557 9.522 -7.306 +N2N C09 C09 C CR56 0 -9.649 8.726 -6.675 +N2N O10 O10 O O 0 -9.857 7.500 -6.079 +N2N C11 C11 C CH2 0 -8.585 7.099 -5.568 +N2N O12 O12 O O 0 -7.625 8.108 -5.888 +N2N C13 C13 C CR56 0 -8.325 9.087 -6.561 +N2N C14 C14 C CR16 0 -7.852 10.259 -7.072 +N2N C15 C15 C CR66 0 -8.759 11.121 -7.709 +N2N C16 C16 C CH1 0 -8.186 12.414 -8.284 +N2N N17 N17 N NH1 0 -7.158 13.077 -7.469 +N2N C18 C18 C C 0 -5.959 13.500 -7.940 +N2N O19 O19 O O 0 -5.587 13.297 -9.099 +N2N C20 C20 C CH2 0 -5.100 14.299 -6.965 +N2N C21 C21 C CH2 0 -3.573 14.167 -7.148 +N2N C29 C29 C CH1 0 -9.324 13.420 -8.542 +N2N C30 C30 C CH2 0 -9.071 14.677 -9.370 +N2N O31 O31 O O 0 -10.397 15.033 -9.875 +N2N C32 C32 C CR5 0 -11.217 13.952 -9.867 +N2N O33 O33 O O 0 -12.346 14.030 -10.273 +N2N C34 C34 C CH1 0 -10.462 12.759 -9.319 +N2N C35 C35 C CR16 0 -13.592 12.057 -8.076 +N2N C36 C36 C CR6 0 -14.658 12.467 -7.271 +N2N O37 O37 O O 0 -15.996 12.497 -7.595 +N2N C38 C38 C CH3 0 -16.472 12.141 -8.899 +N2N C39 C39 C CR6 0 -14.411 12.921 -5.979 +N2N O40 O40 O OH1 0 -15.474 13.317 -5.215 +N2N CL1 CL1 CL CL -1 -3.037 19.296 -9.384 +N2N CL2 CL2 CL CL -1 -0.585 18.120 -11.202 +N2N C02 C02 C CH1 0 -2.953 15.055 -8.252 +N2N N09 N09 N N32 1 -0.955 15.510 -9.596 +N2N C10 C10 C CH2 0 -1.506 14.649 -8.552 +N2N N13 N13 N N32 1 -2.974 16.507 -7.981 +N2N H1 H1 H H 0 -11.417 12.619 -3.408 +N2N H2 H2 H H 0 -11.984 13.843 -2.576 +N2N H3 H3 H H 0 -11.200 14.103 -3.929 +N2N H4 H4 H H 0 -11.170 12.577 -5.978 +N2N H5 H5 H H 0 -11.587 11.039 -9.228 +N2N H6 H6 H H 0 -11.476 9.264 -7.376 +N2N H7 H7 H H 0 -8.318 6.246 -5.969 +N2N H8 H8 H H 0 -8.637 6.984 -4.596 +N2N H9 H9 H H 0 -6.943 10.490 -6.984 +N2N H10 H10 H H 0 -7.776 12.192 -9.154 +N2N H11 H11 H H 0 -7.358 13.186 -6.618 +N2N H12 H12 H H 0 -5.322 14.017 -6.051 +N2N H13 H13 H H 0 -5.351 15.246 -7.038 +N2N H14 H14 H H 0 -3.137 14.387 -6.295 +N2N H15 H15 H H 0 -3.367 13.226 -7.349 +N2N H16 H16 H H 0 -9.677 13.712 -7.658 +N2N H17 H17 H H 0 -8.709 15.404 -8.809 +N2N H18 H18 H H 0 -8.447 14.501 -10.114 +N2N H19 H19 H H 0 -10.065 12.323 -10.124 +N2N H20 H20 H H 0 -13.752 11.755 -8.949 +N2N H21 H21 H H 0 -16.064 12.720 -9.564 +N2N H22 H22 H H 0 -17.437 12.247 -8.929 +N2N H23 H23 H H 0 -16.244 11.217 -9.088 +N2N H24 H24 H H 0 -15.235 13.582 -4.433 +N2N H25 H25 H H 0 -3.478 14.925 -9.076 +N2N H26 H26 H H 0 -0.077 15.551 -9.541 +N2N HN1 HN1 H H 0 -1.145 15.183 -10.392 +N2N H27 H27 H H 0 -0.971 14.730 -7.746 +N2N H28 H28 H H 0 -1.481 13.725 -8.846 +N2N H29 H29 H H 0 -3.799 16.828 -7.994 +N2N HN2 HN2 H H 0 -2.613 16.709 -7.193 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +N2N C01 C(OC[6a])(H)3 +N2N O02 O(C[6a]C[6a]2)(CH3) +N2N C03 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|C<4>,1|O<2>} +N2N C04 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]O)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>} +N2N C05 C[6a](C[6]C[6,6a]C[5,6]H)(C[6a]C[6a]H)2{1|C<4>,1|H<1>,2|O<2>,4|C<3>} +N2N C06 C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,2|C<4>,4|C<3>,4|H<1>} +N2N C07 C[6,6a](C[6]C[5,6]C[6a]H)(C[6,6a]C[6a]C[6])(C[6a]C[5,6a]H){1|C<4>,1|N<3>,1|O<2>,3|H<1>,4|C<3>} +N2N C08 C[6a](C[5,6a]C[5,6a]O[5])(C[6,6a]C[6,6a]C[6])(H){1|H<1>,1|O<2>,2|C<3>,3|C<4>} +N2N C09 C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6,6a]H)(O[5]C[5]){1|C<3>,1|C<4>,3|H<1>} +N2N O10 O[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH){1|H<1>,2|C<3>} +N2N C11 C[5](O[5]C[5,6a])2(H)2{2|C<3>} +N2N O12 O[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH){1|H<1>,2|C<3>} +N2N C13 C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6,6a]H)(O[5]C[5]){1|C<3>,1|C<4>,3|H<1>} +N2N C14 C[6a](C[5,6a]C[5,6a]O[5])(C[6,6a]C[6,6a]C[6])(H){1|C<3>,1|H<1>,1|N<3>,1|O<2>,3|C<4>} +N2N C15 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[5,6a]H)(C[6]C[5,6]HN){1|O<2>,2|C<3>,2|C<4>,3|H<1>} +N2N C16 C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(NCH)(H){1|C<4>,1|O<2>,3|C<3>,4|H<1>} +N2N N17 N(C[6]C[6,6a]C[5,6]H)(CCO)(H) +N2N C18 C(NC[6]H)(CCHH)(O) +N2N O19 O(CCN) +N2N C20 C(CCHH)(CNO)(H)2 +N2N C21 C(CCHH)(CCHN)(H)2 +N2N C29 C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6a]HN)(C[5]O[5]HH)(H){1|H<1>,1|O<1>,3|C<3>} +N2N C30 C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>} +N2N O31 O[5](C[5]C[5,6]HH)(C[5]C[5,6]O){2|C<4>,2|H<1>} +N2N C32 C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(O){1|C<4>,2|C<3>,4|H<1>} +N2N O33 O(C[5]C[5,6]O[5]) +N2N C34 C[5,6](C[6]C[6,6a]C[6a]H)(C[5,6]C[5]C[6]H)(C[5]O[5]O)(H){1|N<3>,3|H<1>,4|C<3>} +N2N C35 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]O)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>} +N2N C36 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|C<4>,1|O<2>} +N2N O37 O(C[6a]C[6a]2)(CH3) +N2N C38 C(OC[6a])(H)3 +N2N C39 C[6a](C[6a]C[6a]O)2(OH){1|C<3>,2|H<1>} +N2N O40 O(C[6a]C[6a]2)(H) +N2N CL1 Cl +N2N CL2 Cl +N2N C02 C(CCHH)(CHHN)(NHH)(H) +N2N N09 N(CCHH)(H)2 +N2N C10 C(CCHN)(NHH)(H)2 +N2N N13 N(CCCH)(H)2 +N2N H1 H(CHHO) +N2N H2 H(CHHO) +N2N H3 H(CHHO) +N2N H4 H(C[6a]C[6a]2) +N2N H5 H(C[6]C[6,6a]C[5,6]C[6a]) +N2N H6 H(C[6a]C[5,6a]C[6,6a]) +N2N H7 H(C[5]O[5]2H) +N2N H8 H(C[5]O[5]2H) +N2N H9 H(C[6a]C[5,6a]C[6,6a]) +N2N H10 H(C[6]C[6,6a]C[5,6]N) +N2N H11 H(NC[6]C) +N2N H12 H(CCCH) +N2N H13 H(CCCH) +N2N H14 H(CCCH) +N2N H15 H(CCCH) +N2N H16 H(C[5,6]C[5,6]C[5]C[6]) +N2N H17 H(C[5]C[5,6]O[5]H) +N2N H18 H(C[5]C[5,6]O[5]H) +N2N H19 H(C[5,6]C[5,6]C[5]C[6]) +N2N H20 H(C[6a]C[6a]2) +N2N H21 H(CHHO) +N2N H22 H(CHHO) +N2N H23 H(CHHO) +N2N H24 H(OC[6a]) +N2N H25 H(CCCN) +N2N H26 H(NCH) +N2N HN1 H(NCH) +N2N H27 H(CCHN) +N2N H28 H(CCHN) +N2N H29 H(NCH) +N2N HN2 H(NCH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +N2N CL2 PT1 SINGLE n 2.3 0.01 2.3 0.01 +N2N CL1 PT1 SINGLE n 2.3 0.01 2.3 0.01 +N2N PT1 N09 SINGLE n 2.02 0.03 2.02 0.03 +N2N PT1 N13 SINGLE n 2.02 0.03 2.02 0.03 +N2N C32 O33 DOUBLE n 1.202 0.0100 1.202 0.0100 +N2N O31 C32 SINGLE n 1.357 0.0104 1.357 0.0104 +N2N C32 C34 SINGLE n 1.512 0.0100 1.512 0.0100 +N2N C30 O31 SINGLE n 1.463 0.0100 1.463 0.0100 +N2N N09 C10 SINGLE n 1.461 0.0200 1.461 0.0200 +N2N C06 C34 SINGLE n 1.529 0.0100 1.529 0.0100 +N2N C29 C34 SINGLE n 1.519 0.0100 1.519 0.0100 +N2N C02 C10 SINGLE n 1.527 0.0145 1.527 0.0145 +N2N C18 O19 DOUBLE n 1.227 0.0138 1.227 0.0138 +N2N C29 C30 SINGLE n 1.523 0.0100 1.523 0.0100 +N2N O37 C38 SINGLE n 1.424 0.0142 1.424 0.0142 +N2N C02 N13 SINGLE n 1.473 0.0145 1.473 0.0145 +N2N C21 C02 SINGLE n 1.519 0.0184 1.519 0.0184 +N2N C06 C07 SINGLE n 1.526 0.0100 1.526 0.0100 +N2N C05 C06 SINGLE n 1.529 0.0100 1.529 0.0100 +N2N C16 C29 SINGLE n 1.532 0.0115 1.532 0.0115 +N2N C05 C35 DOUBLE y 1.392 0.0100 1.392 0.0100 +N2N C35 C36 SINGLE y 1.391 0.0100 1.391 0.0100 +N2N C15 C16 SINGLE n 1.519 0.0100 1.519 0.0100 +N2N C16 N17 SINGLE n 1.455 0.0129 1.455 0.0129 +N2N C36 O37 SINGLE n 1.368 0.0100 1.368 0.0100 +N2N N17 C18 SINGLE n 1.340 0.0125 1.340 0.0125 +N2N C18 C20 SINGLE n 1.513 0.0130 1.513 0.0130 +N2N C07 C15 SINGLE y 1.399 0.0100 1.399 0.0100 +N2N C07 C08 DOUBLE y 1.412 0.0100 1.412 0.0100 +N2N C04 C05 SINGLE y 1.392 0.0100 1.392 0.0100 +N2N C14 C15 DOUBLE y 1.398 0.0130 1.398 0.0130 +N2N C20 C21 SINGLE n 1.524 0.0191 1.524 0.0191 +N2N C36 C39 DOUBLE y 1.392 0.0100 1.392 0.0100 +N2N C08 C09 SINGLE y 1.363 0.0100 1.363 0.0100 +N2N C13 C14 SINGLE y 1.363 0.0100 1.363 0.0100 +N2N C09 C13 DOUBLE y 1.380 0.0100 1.380 0.0100 +N2N C09 O10 SINGLE n 1.379 0.0100 1.379 0.0100 +N2N C03 C04 DOUBLE y 1.391 0.0100 1.391 0.0100 +N2N O12 C13 SINGLE n 1.379 0.0100 1.379 0.0100 +N2N C03 C39 SINGLE y 1.392 0.0100 1.392 0.0100 +N2N C39 O40 SINGLE n 1.365 0.0101 1.365 0.0101 +N2N O10 C11 SINGLE n 1.428 0.0111 1.428 0.0111 +N2N O02 C03 SINGLE n 1.368 0.0100 1.368 0.0100 +N2N C11 O12 SINGLE n 1.428 0.0111 1.428 0.0111 +N2N C01 O02 SINGLE n 1.424 0.0142 1.424 0.0142 +N2N C01 H1 SINGLE n 1.092 0.0100 0.971 0.0159 +N2N C01 H2 SINGLE n 1.092 0.0100 0.971 0.0159 +N2N C01 H3 SINGLE n 1.092 0.0100 0.971 0.0159 +N2N C04 H4 SINGLE n 1.085 0.0150 0.939 0.0200 +N2N C06 H5 SINGLE n 1.092 0.0100 0.998 0.0100 +N2N C08 H6 SINGLE n 1.085 0.0150 0.957 0.0200 +N2N C11 H7 SINGLE n 1.092 0.0100 0.980 0.0160 +N2N C11 H8 SINGLE n 1.092 0.0100 0.980 0.0160 +N2N C14 H9 SINGLE n 1.085 0.0150 0.943 0.0100 +N2N C16 H10 SINGLE n 1.092 0.0100 0.987 0.0153 +N2N N17 H11 SINGLE n 1.013 0.0120 0.876 0.0200 +N2N C20 H12 SINGLE n 1.092 0.0100 0.981 0.0172 +N2N C20 H13 SINGLE n 1.092 0.0100 0.981 0.0172 +N2N C21 H14 SINGLE n 1.092 0.0100 0.982 0.0192 +N2N C21 H15 SINGLE n 1.092 0.0100 0.982 0.0192 +N2N C29 H16 SINGLE n 1.092 0.0100 0.996 0.0100 +N2N C30 H17 SINGLE n 1.092 0.0100 0.987 0.0100 +N2N C30 H18 SINGLE n 1.092 0.0100 0.987 0.0100 +N2N C34 H19 SINGLE n 1.092 0.0100 0.997 0.0100 +N2N C35 H20 SINGLE n 1.085 0.0150 0.939 0.0200 +N2N C38 H21 SINGLE n 1.092 0.0100 0.971 0.0159 +N2N C38 H22 SINGLE n 1.092 0.0100 0.971 0.0159 +N2N C38 H23 SINGLE n 1.092 0.0100 0.971 0.0159 +N2N O40 H24 SINGLE n 0.966 0.0059 0.858 0.0200 +N2N C02 H25 SINGLE n 1.092 0.0100 0.986 0.0200 +N2N N09 H26 SINGLE n 1.018 0.0520 0.881 0.0200 +N2N N09 HN1 SINGLE n 1.018 0.0520 0.881 0.0200 +N2N C10 H27 SINGLE n 1.092 0.0100 0.970 0.0100 +N2N C10 H28 SINGLE n 1.092 0.0100 0.970 0.0100 +N2N N13 H29 SINGLE n 1.018 0.0520 0.886 0.0200 +N2N N13 HN2 SINGLE n 1.018 0.0520 0.886 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +N2N PT1 N09 C10 109.47 5.0 +N2N PT1 N09 H26 109.47 5.0 +N2N PT1 N09 HN1 109.47 5.0 +N2N PT1 N13 C02 109.47 5.0 +N2N PT1 N13 H29 109.47 5.0 +N2N PT1 N13 HN2 109.47 5.0 +N2N O02 C01 H1 109.437 1.50 +N2N O02 C01 H2 109.437 1.50 +N2N O02 C01 H3 109.437 1.50 +N2N H1 C01 H2 109.501 1.55 +N2N H1 C01 H3 109.501 1.55 +N2N H2 C01 H3 109.501 1.55 +N2N C03 O02 C01 117.201 1.50 +N2N C04 C03 C39 120.450 1.50 +N2N C04 C03 O02 124.782 1.50 +N2N C39 C03 O02 114.768 1.50 +N2N C05 C04 C03 120.220 1.50 +N2N C05 C04 H4 119.927 1.50 +N2N C03 C04 H4 119.852 1.50 +N2N C06 C05 C35 120.233 3.00 +N2N C06 C05 C04 120.233 3.00 +N2N C35 C05 C04 119.535 1.50 +N2N C34 C06 C07 108.140 1.62 +N2N C34 C06 C05 114.239 1.50 +N2N C34 C06 H5 107.968 1.50 +N2N C07 C06 C05 112.043 1.57 +N2N C07 C06 H5 107.448 1.50 +N2N C05 C06 H5 107.311 1.50 +N2N C06 C07 C15 122.843 1.50 +N2N C06 C07 C08 117.034 1.50 +N2N C15 C07 C08 120.123 1.50 +N2N C07 C08 C09 117.954 1.50 +N2N C07 C08 H6 120.873 1.50 +N2N C09 C08 H6 121.173 1.50 +N2N C08 C09 C13 121.936 1.50 +N2N C08 C09 O10 128.261 1.50 +N2N C13 C09 O10 109.803 1.50 +N2N C09 O10 C11 105.170 1.50 +N2N O10 C11 O12 108.132 1.50 +N2N O10 C11 H7 109.979 1.50 +N2N O10 C11 H8 109.979 1.50 +N2N O12 C11 H7 109.979 1.50 +N2N O12 C11 H8 109.979 1.50 +N2N H7 C11 H8 108.711 3.00 +N2N C13 O12 C11 105.170 1.50 +N2N C14 C13 C09 121.936 1.50 +N2N C14 C13 O12 128.261 1.50 +N2N C09 C13 O12 109.803 1.50 +N2N C15 C14 C13 117.902 1.50 +N2N C15 C14 H9 120.921 1.50 +N2N C13 C14 H9 121.178 1.50 +N2N C16 C15 C07 123.701 1.50 +N2N C16 C15 C14 116.151 1.50 +N2N C07 C15 C14 120.148 1.50 +N2N C29 C16 C15 109.337 1.50 +N2N C29 C16 N17 110.426 3.00 +N2N C29 C16 H10 108.528 1.50 +N2N C15 C16 N17 111.504 3.00 +N2N C15 C16 H10 108.559 1.50 +N2N N17 C16 H10 107.445 1.50 +N2N C16 N17 C18 122.391 1.88 +N2N C16 N17 H11 118.966 3.00 +N2N C18 N17 H11 118.643 3.00 +N2N O19 C18 N17 122.888 2.69 +N2N O19 C18 C20 121.781 1.50 +N2N N17 C18 C20 115.331 1.50 +N2N C18 C20 C21 113.495 2.86 +N2N C18 C20 H12 109.119 1.50 +N2N C18 C20 H13 109.119 1.50 +N2N C21 C20 H12 109.355 1.50 +N2N C21 C20 H13 109.355 1.50 +N2N H12 C20 H13 107.827 1.56 +N2N C02 C21 C20 113.492 1.79 +N2N C02 C21 H14 108.555 1.50 +N2N C02 C21 H15 108.555 1.50 +N2N C20 C21 H14 108.907 1.50 +N2N C20 C21 H15 108.907 1.50 +N2N H14 C21 H15 107.655 1.50 +N2N C34 C29 C30 101.371 1.50 +N2N C34 C29 C16 110.009 1.71 +N2N C34 C29 H16 108.198 1.50 +N2N C30 C29 C16 119.907 1.50 +N2N C30 C29 H16 108.191 1.50 +N2N C16 C29 H16 108.271 1.50 +N2N O31 C30 C29 103.694 1.50 +N2N O31 C30 H17 110.264 2.73 +N2N O31 C30 H18 110.264 2.73 +N2N C29 C30 H17 110.996 1.50 +N2N C29 C30 H18 110.996 1.50 +N2N H17 C30 H18 109.005 1.50 +N2N C32 O31 C30 110.351 1.50 +N2N O33 C32 O31 121.340 1.50 +N2N O33 C32 C34 129.724 1.50 +N2N O31 C32 C34 108.936 1.50 +N2N C32 C34 C06 119.831 3.00 +N2N C32 C34 C29 102.602 1.50 +N2N C32 C34 H19 107.290 3.00 +N2N C06 C34 C29 112.431 1.50 +N2N C06 C34 H19 106.442 1.83 +N2N C29 C34 H19 107.112 1.50 +N2N C05 C35 C36 120.220 1.50 +N2N C05 C35 H20 119.927 1.50 +N2N C36 C35 H20 119.852 1.50 +N2N C35 C36 O37 124.782 1.50 +N2N C35 C36 C39 120.450 1.50 +N2N O37 C36 C39 114.768 1.50 +N2N C38 O37 C36 117.201 1.50 +N2N O37 C38 H21 109.437 1.50 +N2N O37 C38 H22 109.437 1.50 +N2N O37 C38 H23 109.437 1.50 +N2N H21 C38 H22 109.501 1.55 +N2N H21 C38 H23 109.501 1.55 +N2N H22 C38 H23 109.501 1.55 +N2N C36 C39 C03 119.125 1.50 +N2N C36 C39 O40 120.438 3.00 +N2N C03 C39 O40 120.438 3.00 +N2N C39 O40 H24 110.010 3.00 +N2N C10 C02 N13 111.845 3.00 +N2N C10 C02 C21 109.948 1.50 +N2N C10 C02 H25 108.190 1.50 +N2N N13 C02 C21 111.223 3.00 +N2N N13 C02 H25 107.384 3.00 +N2N C21 C02 H25 107.855 2.00 +N2N C10 N09 H26 110.896 3.00 +N2N C10 N09 HN1 110.896 3.00 +N2N H26 N09 HN1 108.079 3.00 +N2N N09 C10 C02 111.845 3.00 +N2N N09 C10 H27 109.260 1.50 +N2N N09 C10 H28 109.260 1.50 +N2N C02 C10 H27 108.933 1.50 +N2N C02 C10 H28 108.933 1.50 +N2N H27 C10 H28 108.003 1.50 +N2N C02 N13 H29 110.021 3.00 +N2N C02 N13 HN2 110.021 3.00 +N2N H29 N13 HN2 108.140 3.00 +N2N N13 PT1 CL2 176.06 1.95 +N2N N13 PT1 CL1 92.28 3.29 +N2N N13 PT1 N09 84.96 4.93 +N2N CL2 PT1 CL1 90.49 1.84 +N2N CL2 PT1 N09 92.28 3.29 +N2N CL1 PT1 N09 176.06 1.95 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +N2N sp2_sp3_1 H1 C01 O02 C03 -60.000 20.0 3 +N2N sp2_sp3_2 O10 C11 O12 C13 60.000 20.0 3 +N2N sp2_sp2_1 C14 C13 O12 C11 180.000 5.0 1 +N2N const_0 C09 C13 C14 C15 0.000 0.0 1 +N2N const_1 C13 C14 C15 C16 180.000 0.0 1 +N2N sp2_sp3_3 C07 C15 C16 N17 120.000 20.0 6 +N2N sp2_sp3_4 C18 N17 C16 C29 0.000 20.0 6 +N2N sp3_sp3_1 N17 C16 C29 C34 -60.000 10.0 3 +N2N sp2_sp2_2 O19 C18 N17 C16 0.000 5.0 2 +N2N sp2_sp3_5 O19 C18 C20 C21 120.000 20.0 6 +N2N sp3_sp3_2 C18 C20 C21 C02 180.000 10.0 3 +N2N sp2_sp2_3 C04 C03 O02 C01 180.000 5.0 2 +N2N sp3_sp3_3 C10 C02 C21 C20 180.000 10.0 3 +N2N sp3_sp3_4 C34 C29 C30 O31 180.000 10.0 3 +N2N sp3_sp3_5 C30 C29 C34 C32 -60.000 10.0 3 +N2N sp2_sp3_6 C29 C30 O31 C32 -60.000 20.0 3 +N2N sp2_sp2_4 O33 C32 O31 C30 180.000 5.0 1 +N2N sp2_sp3_7 O33 C32 C34 C06 -60.000 20.0 6 +N2N const_2 C05 C35 C36 O37 180.000 0.0 1 +N2N sp2_sp2_5 C35 C36 O37 C38 180.000 5.0 2 +N2N const_3 O37 C36 C39 O40 0.000 0.0 1 +N2N sp2_sp3_8 H21 C38 O37 C36 -60.000 20.0 3 +N2N const_4 O02 C03 C04 C05 180.000 0.0 1 +N2N const_5 O02 C03 C39 O40 0.000 0.0 1 +N2N sp2_sp2_6 C36 C39 O40 H24 180.000 5.0 2 +N2N sp3_sp3_6 N13 C02 C10 N09 180.000 10.0 3 +N2N sp3_sp3_7 C10 C02 N13 H29 180.000 10.0 3 +N2N sp3_sp3_8 C02 C10 N09 H26 180.000 10.0 3 +N2N const_6 C03 C04 C05 C06 180.000 0.0 1 +N2N const_7 C06 C05 C35 C36 180.000 0.0 1 +N2N sp2_sp3_9 C35 C05 C06 C34 150.000 20.0 6 +N2N sp3_sp3_9 C07 C06 C34 C32 180.000 10.0 3 +N2N sp2_sp3_10 C15 C07 C06 C34 0.000 20.0 6 +N2N const_8 C06 C07 C15 C16 0.000 0.0 1 +N2N const_9 C06 C07 C08 C09 180.000 0.0 1 +N2N const_10 C07 C08 C09 C13 0.000 0.0 1 +N2N const_11 C08 C09 C13 C14 0.000 0.0 1 +N2N sp2_sp2_7 C08 C09 O10 C11 180.000 5.0 1 +N2N sp2_sp3_11 O12 C11 O10 C09 -60.000 20.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +N2N chir_1 C06 C07 C05 C34 negative +N2N chir_2 C16 N17 C15 C29 negative +N2N chir_3 C29 C30 C16 C34 positive +N2N chir_4 C34 C32 C29 C06 negative +N2N chir_5 C02 N13 C10 C21 negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +N2N plan-1 C06 0.020 +N2N plan-1 C07 0.020 +N2N plan-1 C08 0.020 +N2N plan-1 C09 0.020 +N2N plan-1 C13 0.020 +N2N plan-1 C14 0.020 +N2N plan-1 C15 0.020 +N2N plan-1 C16 0.020 +N2N plan-1 H6 0.020 +N2N plan-1 H9 0.020 +N2N plan-1 O10 0.020 +N2N plan-1 O12 0.020 +N2N plan-2 C03 0.020 +N2N plan-2 C04 0.020 +N2N plan-2 C05 0.020 +N2N plan-2 C06 0.020 +N2N plan-2 C35 0.020 +N2N plan-2 C36 0.020 +N2N plan-2 C39 0.020 +N2N plan-2 H20 0.020 +N2N plan-2 H4 0.020 +N2N plan-2 O02 0.020 +N2N plan-2 O37 0.020 +N2N plan-2 O40 0.020 +N2N plan-3 C16 0.020 +N2N plan-3 C18 0.020 +N2N plan-3 H11 0.020 +N2N plan-3 N17 0.020 +N2N plan-4 C18 0.020 +N2N plan-4 C20 0.020 +N2N plan-4 N17 0.020 +N2N plan-4 O19 0.020 +N2N plan-5 C32 0.020 +N2N plan-5 C34 0.020 +N2N plan-5 O31 0.020 +N2N plan-5 O33 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +N2N ring-1 C09 NO +N2N ring-1 O10 NO +N2N ring-1 C11 NO +N2N ring-1 O12 NO +N2N ring-1 C13 NO +N2N ring-2 C07 YES +N2N ring-2 C08 YES +N2N ring-2 C09 YES +N2N ring-2 C13 YES +N2N ring-2 C14 YES +N2N ring-2 C15 YES +N2N ring-3 C06 NO +N2N ring-3 C07 NO +N2N ring-3 C15 NO +N2N ring-3 C16 NO +N2N ring-3 C29 NO +N2N ring-3 C34 NO +N2N ring-4 C29 NO +N2N ring-4 C30 NO +N2N ring-4 O31 NO +N2N ring-4 C32 NO +N2N ring-4 C34 NO +N2N ring-5 C03 YES +N2N ring-5 C04 YES +N2N ring-5 C05 YES +N2N ring-5 C35 YES +N2N ring-5 C36 YES +N2N ring-5 C39 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +N2N acedrg 311 'dictionary generator' +N2N 'acedrg_database' 12 'data source' +N2N rdkit 2019.09.1 'Chemoinformatics tool' +N2N servalcat 0.4.93 'optimization tool' +N2N metalCoord 0.1.63 'metal coordination analysis' diff --git a/n/N2R.cif b/n/N2R.cif new file mode 100644 index 000000000..a75417f92 --- /dev/null +++ b/n/N2R.cif @@ -0,0 +1,555 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +N2R N2R . NON-POLYMER 70 39 . + +data_comp_N2R +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +N2R PT PT PT PT 2.00 -11.788 24.727 4.423 +N2R CL1 CL1 CL CL -1 -10.309 25.952 3.158 +N2R CL2 CL2 CL CL -1 -13.441 26.272 4.006 +N2R C01 C01 C CH3 0 -2.370 17.294 4.260 +N2R C02 C02 C CH1 0 -11.170 22.007 4.700 +N2R O02 O02 O O 0 -1.153 17.918 4.687 +N2R C03 C03 C CR6 0 -1.110 18.777 5.764 +N2R C04 C04 C CR16 0 -2.182 19.242 6.531 +N2R C05 C05 C CR6 0 -1.969 20.121 7.594 +N2R C06 C06 C CH1 0 -3.106 20.659 8.484 +N2R C07 C07 C CR66 0 -4.185 19.609 8.788 +N2R C08 C08 C CR16 0 -3.787 18.493 9.560 +N2R C09 C09 C CR56 0 -4.719 17.541 9.843 +N2R N09 N09 N N32 1 -12.954 23.536 5.544 +N2R C10 C10 C CH2 0 -12.649 22.174 5.104 +N2R O10 O10 O O 0 -4.561 16.378 10.566 +N2R C11 C11 C CH2 0 -5.836 15.734 10.543 +N2R O12 O12 O O 0 -6.754 16.562 9.827 +N2R C13 C13 C CR56 0 -6.020 17.650 9.401 +N2R N13 N13 N N32 1 -10.457 23.292 4.892 +N2R C14 C14 C CR16 0 -6.443 18.715 8.665 +N2R C15 C15 C CR66 0 -5.509 19.709 8.329 +N2R C16 C16 C CH1 0 -6.031 20.891 7.513 +N2R N17 N17 N NH1 0 -6.962 20.533 6.434 +N2R C18 C18 C C 0 -8.100 21.210 6.137 +N2R O19 O19 O O 0 -8.370 22.315 6.616 +N2R C20 C20 C CH2 0 -9.026 20.553 5.121 +N2R C21 C21 C CH2 0 -10.530 20.777 5.393 +N2R C29 C29 C CH1 0 -4.853 21.685 6.912 +N2R C30 C30 C CH2 0 -5.073 23.086 6.347 +N2R O31 O31 O O 0 -3.751 23.706 6.424 +N2R C32 C32 C CR5 0 -2.988 23.085 7.359 +N2R O33 O33 O O 0 -1.876 23.471 7.604 +N2R C34 C34 C CH1 0 -3.777 21.944 7.966 +N2R C35 C35 C CR16 0 -0.666 20.526 7.883 +N2R C36 C36 C CR6 0 0.409 20.081 7.110 +N2R O37 O37 O O 0 1.743 20.390 7.263 +N2R C38 C38 C CH3 0 2.196 21.349 8.227 +N2R C39 C39 C CR6 0 0.183 19.201 6.054 +N2R O40 O40 O OH1 0 1.210 18.734 5.282 +N2R H1 H1 H H 0 -2.744 16.775 4.991 +N2R H2 H2 H H 0 -2.184 16.706 3.510 +N2R H3 H3 H H 0 -3.007 17.974 3.986 +N2R H4 H4 H H 0 -11.142 21.836 3.729 +N2R H5 H5 H H 0 -3.054 18.961 6.336 +N2R H6 H6 H H 0 -2.694 20.891 9.364 +N2R H7 H7 H H 0 -2.884 18.406 9.865 +N2R H29 H29 H H 0 -13.816 23.709 5.479 +N2R HN1 HN1 H H 0 -12.728 23.647 6.389 +N2R H9 H9 H H 0 -12.868 21.556 5.819 +N2R H10 H10 H H 0 -13.207 21.955 4.341 +N2R H11 H11 H H 0 -5.761 14.862 10.103 +N2R H8 H8 H H 0 -6.156 15.594 11.458 +N2R H12 H12 H H 0 -10.230 23.429 5.739 +N2R HN2 HN2 H H 0 -9.742 23.362 4.373 +N2R H13 H13 H H 0 -7.338 18.771 8.371 +N2R H14 H14 H H 0 -6.516 21.487 8.134 +N2R H15 H15 H H 0 -6.732 19.838 5.945 +N2R H16 H16 H H 0 -8.801 20.892 4.227 +N2R H17 H17 H H 0 -8.854 19.587 5.115 +N2R H18 H18 H H 0 -11.018 19.974 5.107 +N2R H19 H19 H H 0 -10.659 20.866 6.365 +N2R H20 H20 H H 0 -4.453 21.132 6.187 +N2R H21 H21 H H 0 -5.381 23.046 5.410 +N2R H22 H22 H H 0 -5.731 23.593 6.881 +N2R H23 H23 H H 0 -4.225 22.347 8.763 +N2R H24 H24 H H 0 -0.521 21.121 8.592 +N2R H25 H25 H H 0 1.769 22.205 8.059 +N2R H26 H26 H H 0 3.159 21.449 8.153 +N2R H27 H27 H H 0 1.972 21.043 9.121 +N2R H28 H28 H H 0 1.973 19.044 5.528 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +N2R CL1 Cl +N2R CL2 Cl +N2R C01 C(OC[6a])(H)3 +N2R C02 C(CCHH)(CHHN)(NHH)(H) +N2R O02 O(C[6a]C[6a]2)(CH3) +N2R C03 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|C<4>,1|O<2>} +N2R C04 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]O)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>} +N2R C05 C[6a](C[6]C[6,6a]C[5,6]H)(C[6a]C[6a]H)2{1|C<4>,1|H<1>,2|O<2>,4|C<3>} +N2R C06 C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,2|C<4>,4|C<3>,4|H<1>} +N2R C07 C[6,6a](C[6]C[5,6]C[6a]H)(C[6,6a]C[6a]C[6])(C[6a]C[5,6a]H){1|C<4>,1|N<3>,1|O<2>,3|H<1>,4|C<3>} +N2R C08 C[6a](C[5,6a]C[5,6a]O[5])(C[6,6a]C[6,6a]C[6])(H){1|H<1>,1|O<2>,2|C<3>,3|C<4>} +N2R C09 C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6,6a]H)(O[5]C[5]){1|C<3>,1|C<4>,3|H<1>} +N2R N09 N(CCHH)(H)2 +N2R C10 C(CCHN)(NHH)(H)2 +N2R O10 O[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH){1|H<1>,2|C<3>} +N2R C11 C[5](O[5]C[5,6a])2(H)2{2|C<3>} +N2R O12 O[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH){1|H<1>,2|C<3>} +N2R C13 C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6,6a]H)(O[5]C[5]){1|C<3>,1|C<4>,3|H<1>} +N2R N13 N(CCCH)(H)2 +N2R C14 C[6a](C[5,6a]C[5,6a]O[5])(C[6,6a]C[6,6a]C[6])(H){1|C<3>,1|H<1>,1|N<3>,1|O<2>,3|C<4>} +N2R C15 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[5,6a]H)(C[6]C[5,6]HN){1|O<2>,2|C<3>,2|C<4>,3|H<1>} +N2R C16 C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(NCH)(H){1|C<4>,1|O<2>,3|C<3>,4|H<1>} +N2R N17 N(C[6]C[6,6a]C[5,6]H)(CCO)(H) +N2R C18 C(NC[6]H)(CCHH)(O) +N2R O19 O(CCN) +N2R C20 C(CCHH)(CNO)(H)2 +N2R C21 C(CCHH)(CCHN)(H)2 +N2R C29 C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6a]HN)(C[5]O[5]HH)(H){1|H<1>,1|O<1>,3|C<3>} +N2R C30 C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>} +N2R O31 O[5](C[5]C[5,6]HH)(C[5]C[5,6]O){2|C<4>,2|H<1>} +N2R C32 C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(O){1|C<4>,2|C<3>,4|H<1>} +N2R O33 O(C[5]C[5,6]O[5]) +N2R C34 C[5,6](C[6]C[6,6a]C[6a]H)(C[5,6]C[5]C[6]H)(C[5]O[5]O)(H){1|N<3>,3|H<1>,4|C<3>} +N2R C35 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]O)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>} +N2R C36 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|C<4>,1|O<2>} +N2R O37 O(C[6a]C[6a]2)(CH3) +N2R C38 C(OC[6a])(H)3 +N2R C39 C[6a](C[6a]C[6a]O)2(OH){1|C<3>,2|H<1>} +N2R O40 O(C[6a]C[6a]2)(H) +N2R H1 H(CHHO) +N2R H2 H(CHHO) +N2R H3 H(CHHO) +N2R H4 H(CCCN) +N2R H5 H(C[6a]C[6a]2) +N2R H6 H(C[6]C[6,6a]C[5,6]C[6a]) +N2R H7 H(C[6a]C[5,6a]C[6,6a]) +N2R H29 H(NCH) +N2R HN1 H(NCH) +N2R H9 H(CCHN) +N2R H10 H(CCHN) +N2R H11 H(C[5]O[5]2H) +N2R H8 H(C[5]O[5]2H) +N2R H12 H(NCH) +N2R HN2 H(NCH) +N2R H13 H(C[6a]C[5,6a]C[6,6a]) +N2R H14 H(C[6]C[6,6a]C[5,6]N) +N2R H15 H(NC[6]C) +N2R H16 H(CCCH) +N2R H17 H(CCCH) +N2R H18 H(CCCH) +N2R H19 H(CCCH) +N2R H20 H(C[5,6]C[5,6]C[5]C[6]) +N2R H21 H(C[5]C[5,6]O[5]H) +N2R H22 H(C[5]C[5,6]O[5]H) +N2R H23 H(C[5,6]C[5,6]C[5]C[6]) +N2R H24 H(C[6a]C[6a]2) +N2R H25 H(CHHO) +N2R H26 H(CHHO) +N2R H27 H(CHHO) +N2R H28 H(OC[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +N2R CL1 PT SINGLE n 2.3 0.01 2.3 0.01 +N2R N13 PT SINGLE n 2.02 0.03 2.02 0.03 +N2R PT CL2 SINGLE n 2.3 0.01 2.3 0.01 +N2R PT N09 SINGLE n 2.02 0.03 2.02 0.03 +N2R C02 N13 SINGLE n 1.473 0.0145 1.473 0.0145 +N2R C02 C10 SINGLE n 1.527 0.0145 1.527 0.0145 +N2R C02 C21 SINGLE n 1.519 0.0184 1.519 0.0184 +N2R C01 O02 SINGLE n 1.424 0.0142 1.424 0.0142 +N2R O02 C03 SINGLE n 1.368 0.0100 1.368 0.0100 +N2R C20 C21 SINGLE n 1.524 0.0191 1.524 0.0191 +N2R C18 C20 SINGLE n 1.513 0.0130 1.513 0.0130 +N2R C39 O40 SINGLE n 1.365 0.0101 1.365 0.0101 +N2R N09 C10 SINGLE n 1.461 0.0200 1.461 0.0200 +N2R C03 C39 DOUBLE y 1.392 0.0100 1.392 0.0100 +N2R C03 C04 SINGLE y 1.391 0.0100 1.391 0.0100 +N2R C30 O31 SINGLE n 1.463 0.0100 1.463 0.0100 +N2R C29 C30 SINGLE n 1.523 0.0100 1.523 0.0100 +N2R C36 C39 SINGLE y 1.392 0.0100 1.392 0.0100 +N2R N17 C18 SINGLE n 1.340 0.0125 1.340 0.0125 +N2R C18 O19 DOUBLE n 1.227 0.0138 1.227 0.0138 +N2R O31 C32 SINGLE n 1.357 0.0104 1.357 0.0104 +N2R C16 N17 SINGLE n 1.455 0.0129 1.455 0.0129 +N2R C04 C05 DOUBLE y 1.392 0.0100 1.392 0.0100 +N2R C16 C29 SINGLE n 1.532 0.0115 1.532 0.0115 +N2R C29 C34 SINGLE n 1.519 0.0100 1.519 0.0100 +N2R O37 C38 SINGLE n 1.424 0.0142 1.424 0.0142 +N2R C36 O37 SINGLE n 1.368 0.0100 1.368 0.0100 +N2R C35 C36 DOUBLE y 1.391 0.0100 1.391 0.0100 +N2R C32 O33 DOUBLE n 1.202 0.0100 1.202 0.0100 +N2R C32 C34 SINGLE n 1.512 0.0100 1.512 0.0100 +N2R C15 C16 SINGLE n 1.519 0.0100 1.519 0.0100 +N2R C05 C35 SINGLE y 1.392 0.0100 1.392 0.0100 +N2R C05 C06 SINGLE n 1.529 0.0100 1.529 0.0100 +N2R C06 C34 SINGLE n 1.529 0.0100 1.529 0.0100 +N2R C14 C15 DOUBLE y 1.398 0.0130 1.398 0.0130 +N2R C07 C15 SINGLE y 1.399 0.0100 1.399 0.0100 +N2R C06 C07 SINGLE n 1.526 0.0100 1.526 0.0100 +N2R C13 C14 SINGLE y 1.363 0.0100 1.363 0.0100 +N2R C07 C08 DOUBLE y 1.412 0.0100 1.412 0.0100 +N2R O12 C13 SINGLE n 1.379 0.0100 1.379 0.0100 +N2R C09 C13 DOUBLE y 1.380 0.0100 1.380 0.0100 +N2R C08 C09 SINGLE y 1.363 0.0100 1.363 0.0100 +N2R C11 O12 SINGLE n 1.428 0.0111 1.428 0.0111 +N2R C09 O10 SINGLE n 1.379 0.0100 1.379 0.0100 +N2R O10 C11 SINGLE n 1.428 0.0111 1.428 0.0111 +N2R C01 H1 SINGLE n 1.092 0.0100 0.971 0.0159 +N2R C01 H2 SINGLE n 1.092 0.0100 0.971 0.0159 +N2R C01 H3 SINGLE n 1.092 0.0100 0.971 0.0159 +N2R C02 H4 SINGLE n 1.092 0.0100 0.986 0.0200 +N2R C04 H5 SINGLE n 1.085 0.0150 0.939 0.0200 +N2R C06 H6 SINGLE n 1.092 0.0100 0.998 0.0100 +N2R C08 H7 SINGLE n 1.085 0.0150 0.957 0.0200 +N2R N09 H29 SINGLE n 1.018 0.0520 0.881 0.0200 +N2R N09 HN1 SINGLE n 1.018 0.0520 0.881 0.0200 +N2R C10 H9 SINGLE n 1.092 0.0100 0.970 0.0100 +N2R C10 H10 SINGLE n 1.092 0.0100 0.970 0.0100 +N2R C11 H11 SINGLE n 1.092 0.0100 0.980 0.0160 +N2R C11 H8 SINGLE n 1.092 0.0100 0.980 0.0160 +N2R N13 H12 SINGLE n 1.018 0.0520 0.886 0.0200 +N2R N13 HN2 SINGLE n 1.018 0.0520 0.886 0.0200 +N2R C14 H13 SINGLE n 1.085 0.0150 0.943 0.0100 +N2R C16 H14 SINGLE n 1.092 0.0100 0.987 0.0153 +N2R N17 H15 SINGLE n 1.013 0.0120 0.876 0.0200 +N2R C20 H16 SINGLE n 1.092 0.0100 0.981 0.0172 +N2R C20 H17 SINGLE n 1.092 0.0100 0.981 0.0172 +N2R C21 H18 SINGLE n 1.092 0.0100 0.982 0.0192 +N2R C21 H19 SINGLE n 1.092 0.0100 0.982 0.0192 +N2R C29 H20 SINGLE n 1.092 0.0100 0.996 0.0100 +N2R C30 H21 SINGLE n 1.092 0.0100 0.987 0.0100 +N2R C30 H22 SINGLE n 1.092 0.0100 0.987 0.0100 +N2R C34 H23 SINGLE n 1.092 0.0100 0.997 0.0100 +N2R C35 H24 SINGLE n 1.085 0.0150 0.939 0.0200 +N2R C38 H25 SINGLE n 1.092 0.0100 0.971 0.0159 +N2R C38 H26 SINGLE n 1.092 0.0100 0.971 0.0159 +N2R C38 H27 SINGLE n 1.092 0.0100 0.971 0.0159 +N2R O40 H28 SINGLE n 0.966 0.0059 0.858 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +N2R PT N13 C02 109.47 5.0 +N2R PT N13 H12 109.47 5.0 +N2R PT N13 HN2 109.47 5.0 +N2R PT N09 C10 109.47 5.0 +N2R PT N09 H29 109.47 5.0 +N2R PT N09 HN1 109.47 5.0 +N2R O02 C01 H1 109.437 1.50 +N2R O02 C01 H2 109.437 1.50 +N2R O02 C01 H3 109.437 1.50 +N2R H1 C01 H2 109.501 1.55 +N2R H1 C01 H3 109.501 1.55 +N2R H2 C01 H3 109.501 1.55 +N2R N13 C02 C10 111.845 3.00 +N2R N13 C02 C21 111.223 3.00 +N2R N13 C02 H4 107.384 3.00 +N2R C10 C02 C21 109.948 1.50 +N2R C10 C02 H4 108.190 1.50 +N2R C21 C02 H4 107.855 2.00 +N2R C01 O02 C03 117.201 1.50 +N2R O02 C03 C39 114.768 1.50 +N2R O02 C03 C04 124.782 1.50 +N2R C39 C03 C04 120.450 1.50 +N2R C03 C04 C05 120.220 1.50 +N2R C03 C04 H5 119.852 1.50 +N2R C05 C04 H5 119.927 1.50 +N2R C04 C05 C35 119.535 1.50 +N2R C04 C05 C06 120.233 3.00 +N2R C35 C05 C06 120.233 3.00 +N2R C05 C06 C34 114.239 1.50 +N2R C05 C06 C07 112.043 1.57 +N2R C05 C06 H6 107.311 1.50 +N2R C34 C06 C07 108.140 1.62 +N2R C34 C06 H6 107.968 1.50 +N2R C07 C06 H6 107.448 1.50 +N2R C15 C07 C06 122.843 1.50 +N2R C15 C07 C08 120.123 1.50 +N2R C06 C07 C08 117.034 1.50 +N2R C07 C08 C09 117.954 1.50 +N2R C07 C08 H7 120.873 1.50 +N2R C09 C08 H7 121.173 1.50 +N2R C13 C09 C08 121.936 1.50 +N2R C13 C09 O10 109.803 1.50 +N2R C08 C09 O10 128.261 1.50 +N2R C10 N09 H29 110.896 3.00 +N2R C10 N09 HN1 110.896 3.00 +N2R H29 N09 HN1 108.079 3.00 +N2R C02 C10 N09 111.845 3.00 +N2R C02 C10 H9 108.933 1.50 +N2R C02 C10 H10 108.933 1.50 +N2R N09 C10 H9 109.260 1.50 +N2R N09 C10 H10 109.260 1.50 +N2R H9 C10 H10 108.003 1.50 +N2R C09 O10 C11 105.170 1.50 +N2R O12 C11 O10 108.132 1.50 +N2R O12 C11 H11 109.979 1.50 +N2R O12 C11 H8 109.979 1.50 +N2R O10 C11 H11 109.979 1.50 +N2R O10 C11 H8 109.979 1.50 +N2R H11 C11 H8 108.711 3.00 +N2R C13 O12 C11 105.170 1.50 +N2R C14 C13 O12 128.261 1.50 +N2R C14 C13 C09 121.936 1.50 +N2R O12 C13 C09 109.803 1.50 +N2R C02 N13 H12 110.021 3.00 +N2R C02 N13 HN2 110.021 3.00 +N2R H12 N13 HN2 108.140 3.00 +N2R C15 C14 C13 117.902 1.50 +N2R C15 C14 H13 120.921 1.50 +N2R C13 C14 H13 121.178 1.50 +N2R C16 C15 C14 116.151 1.50 +N2R C16 C15 C07 123.701 1.50 +N2R C14 C15 C07 120.148 1.50 +N2R N17 C16 C29 110.426 3.00 +N2R N17 C16 C15 111.504 3.00 +N2R N17 C16 H14 107.445 1.50 +N2R C29 C16 C15 109.337 1.50 +N2R C29 C16 H14 108.528 1.50 +N2R C15 C16 H14 108.559 1.50 +N2R C18 N17 C16 122.391 1.88 +N2R C18 N17 H15 118.643 3.00 +N2R C16 N17 H15 118.966 3.00 +N2R C20 C18 N17 115.331 1.50 +N2R C20 C18 O19 121.781 1.50 +N2R N17 C18 O19 122.888 2.69 +N2R C21 C20 C18 113.495 2.86 +N2R C21 C20 H16 109.355 1.50 +N2R C21 C20 H17 109.355 1.50 +N2R C18 C20 H16 109.119 1.50 +N2R C18 C20 H17 109.119 1.50 +N2R H16 C20 H17 107.827 1.56 +N2R C02 C21 C20 113.492 1.79 +N2R C02 C21 H18 108.555 1.50 +N2R C02 C21 H19 108.555 1.50 +N2R C20 C21 H18 108.907 1.50 +N2R C20 C21 H19 108.907 1.50 +N2R H18 C21 H19 107.655 1.50 +N2R C30 C29 C16 119.907 1.50 +N2R C30 C29 C34 101.371 1.50 +N2R C30 C29 H20 108.191 1.50 +N2R C16 C29 C34 110.009 1.71 +N2R C16 C29 H20 108.271 1.50 +N2R C34 C29 H20 108.198 1.50 +N2R O31 C30 C29 103.694 1.50 +N2R O31 C30 H21 110.264 2.73 +N2R O31 C30 H22 110.264 2.73 +N2R C29 C30 H21 110.996 1.50 +N2R C29 C30 H22 110.996 1.50 +N2R H21 C30 H22 109.005 1.50 +N2R C30 O31 C32 110.351 1.50 +N2R O31 C32 O33 121.340 1.50 +N2R O31 C32 C34 108.936 1.50 +N2R O33 C32 C34 129.724 1.50 +N2R C29 C34 C32 102.602 1.50 +N2R C29 C34 C06 112.431 1.50 +N2R C29 C34 H23 107.112 1.50 +N2R C32 C34 C06 119.831 3.00 +N2R C32 C34 H23 107.290 3.00 +N2R C06 C34 H23 106.442 1.83 +N2R C36 C35 C05 120.220 1.50 +N2R C36 C35 H24 119.852 1.50 +N2R C05 C35 H24 119.927 1.50 +N2R C39 C36 O37 114.768 1.50 +N2R C39 C36 C35 120.450 1.50 +N2R O37 C36 C35 124.782 1.50 +N2R C38 O37 C36 117.201 1.50 +N2R O37 C38 H25 109.437 1.50 +N2R O37 C38 H26 109.437 1.50 +N2R O37 C38 H27 109.437 1.50 +N2R H25 C38 H26 109.501 1.55 +N2R H25 C38 H27 109.501 1.55 +N2R H26 C38 H27 109.501 1.55 +N2R O40 C39 C03 120.438 3.00 +N2R O40 C39 C36 120.438 3.00 +N2R C03 C39 C36 119.125 1.50 +N2R C39 O40 H28 110.010 3.00 +N2R N13 PT CL2 176.06 1.95 +N2R N13 PT CL1 92.28 3.29 +N2R N13 PT N09 84.96 4.93 +N2R CL2 PT CL1 90.49 1.84 +N2R CL2 PT N09 92.28 3.29 +N2R CL1 PT N09 176.06 1.95 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +N2R const_0 C07 C08 C09 C13 0.000 0.0 1 +N2R sp2_sp2_1 C13 C09 O10 C11 0.000 5.0 1 +N2R const_1 C08 C09 C13 C14 0.000 0.0 1 +N2R sp3_sp3_1 C02 C10 N09 H29 180.000 10.0 3 +N2R sp2_sp3_1 O12 C11 O10 C09 -60.000 20.0 3 +N2R sp2_sp3_2 O10 C11 O12 C13 60.000 20.0 3 +N2R sp2_sp2_2 C14 C13 O12 C11 180.000 5.0 1 +N2R const_2 O12 C13 C14 C15 180.000 0.0 1 +N2R const_3 C13 C14 C15 C16 180.000 0.0 1 +N2R sp2_sp3_3 C14 C15 C16 N17 -60.000 20.0 6 +N2R sp2_sp3_4 C18 N17 C16 C29 0.000 20.0 6 +N2R sp3_sp3_2 N17 C16 C29 C30 60.000 10.0 3 +N2R sp2_sp2_3 C20 C18 N17 C16 180.000 5.0 2 +N2R sp2_sp3_5 N17 C18 C20 C21 120.000 20.0 6 +N2R sp3_sp3_3 C18 C20 C21 C02 180.000 10.0 3 +N2R sp3_sp3_4 C16 C29 C30 O31 -60.000 10.0 3 +N2R sp3_sp3_5 C30 C29 C34 C32 -60.000 10.0 3 +N2R sp2_sp3_6 C29 C30 O31 C32 -60.000 20.0 3 +N2R sp2_sp2_4 O33 C32 O31 C30 180.000 5.0 1 +N2R sp2_sp3_7 H1 C01 O02 C03 -60.000 20.0 3 +N2R sp2_sp3_8 O33 C32 C34 C29 180.000 20.0 6 +N2R const_4 C05 C35 C36 O37 180.000 0.0 1 +N2R sp2_sp2_5 C39 C36 O37 C38 180.000 5.0 2 +N2R const_5 O37 C36 C39 O40 0.000 0.0 1 +N2R sp2_sp3_9 H25 C38 O37 C36 -60.000 20.0 3 +N2R sp2_sp2_6 C03 C39 O40 H28 180.000 5.0 2 +N2R sp3_sp3_6 N13 C02 C10 N09 180.000 10.0 3 +N2R sp3_sp3_7 C10 C02 N13 H12 180.000 10.0 3 +N2R sp3_sp3_8 N13 C02 C21 C20 180.000 10.0 3 +N2R sp2_sp2_7 C39 C03 O02 C01 180.000 5.0 2 +N2R const_6 O02 C03 C39 O40 0.000 0.0 1 +N2R const_7 O02 C03 C04 C05 180.000 0.0 1 +N2R const_8 C03 C04 C05 C35 0.000 0.0 1 +N2R const_9 C04 C05 C35 C36 0.000 0.0 1 +N2R sp2_sp3_10 C04 C05 C06 C34 150.000 20.0 6 +N2R sp3_sp3_9 C05 C06 C34 C29 -60.000 10.0 3 +N2R sp2_sp3_11 C15 C07 C06 C05 120.000 20.0 6 +N2R const_10 C15 C07 C08 C09 0.000 0.0 1 +N2R const_11 C06 C07 C15 C16 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +N2R chir_1 C02 N13 C10 C21 positive +N2R chir_2 C06 C07 C05 C34 negative +N2R chir_3 C16 N17 C15 C29 negative +N2R chir_4 C29 C30 C16 C34 positive +N2R chir_5 C34 C32 C29 C06 negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +N2R plan-1 C06 0.020 +N2R plan-1 C07 0.020 +N2R plan-1 C08 0.020 +N2R plan-1 C09 0.020 +N2R plan-1 C13 0.020 +N2R plan-1 C14 0.020 +N2R plan-1 C15 0.020 +N2R plan-1 C16 0.020 +N2R plan-1 H13 0.020 +N2R plan-1 H7 0.020 +N2R plan-1 O10 0.020 +N2R plan-1 O12 0.020 +N2R plan-2 C03 0.020 +N2R plan-2 C04 0.020 +N2R plan-2 C05 0.020 +N2R plan-2 C06 0.020 +N2R plan-2 C35 0.020 +N2R plan-2 C36 0.020 +N2R plan-2 C39 0.020 +N2R plan-2 H24 0.020 +N2R plan-2 H5 0.020 +N2R plan-2 O02 0.020 +N2R plan-2 O37 0.020 +N2R plan-2 O40 0.020 +N2R plan-3 C16 0.020 +N2R plan-3 C18 0.020 +N2R plan-3 H15 0.020 +N2R plan-3 N17 0.020 +N2R plan-4 C18 0.020 +N2R plan-4 C20 0.020 +N2R plan-4 N17 0.020 +N2R plan-4 O19 0.020 +N2R plan-5 C32 0.020 +N2R plan-5 C34 0.020 +N2R plan-5 O31 0.020 +N2R plan-5 O33 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +N2R ring-1 C07 YES +N2R ring-1 C08 YES +N2R ring-1 C09 YES +N2R ring-1 C13 YES +N2R ring-1 C14 YES +N2R ring-1 C15 YES +N2R ring-2 C09 NO +N2R ring-2 O10 NO +N2R ring-2 C11 NO +N2R ring-2 O12 NO +N2R ring-2 C13 NO +N2R ring-3 C06 NO +N2R ring-3 C07 NO +N2R ring-3 C15 NO +N2R ring-3 C16 NO +N2R ring-3 C29 NO +N2R ring-3 C34 NO +N2R ring-4 C29 NO +N2R ring-4 C30 NO +N2R ring-4 O31 NO +N2R ring-4 C32 NO +N2R ring-4 C34 NO +N2R ring-5 C03 YES +N2R ring-5 C04 YES +N2R ring-5 C05 YES +N2R ring-5 C35 YES +N2R ring-5 C36 YES +N2R ring-5 C39 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +N2R acedrg 311 'dictionary generator' +N2R 'acedrg_database' 12 'data source' +N2R rdkit 2019.09.1 'Chemoinformatics tool' +N2R servalcat 0.4.93 'optimization tool' +N2R metalCoord 0.1.63 'metal coordination analysis' diff --git a/n/N2S.cif b/n/N2S.cif new file mode 100644 index 000000000..f4662e0d1 --- /dev/null +++ b/n/N2S.cif @@ -0,0 +1,549 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +N2S N2S . NON-POLYMER 69 38 . + +data_comp_N2S +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +N2S PT PT PT PT 1.00 35.752 111.527 37.322 +N2S CL CL CL CL -1 38.017 112.105 37.488 +N2S C01 C01 C CH3 0 20.172 107.353 35.426 +N2S O02 O02 O O 0 20.466 106.310 36.363 +N2S C03 C03 C CR6 0 21.758 105.952 36.679 +N2S C04 C04 C CR16 0 22.943 106.487 36.170 +N2S C05 C05 C CR6 0 24.182 106.007 36.594 +N2S C06 C06 C CH1 0 25.453 106.641 35.997 +N2S C07 C07 C CR66 0 26.474 105.601 35.508 +N2S C08 C08 C CR16 0 26.000 104.609 34.616 +N2S C09 C09 C CR56 0 26.881 103.677 34.159 +N2S O10 O10 O O 0 26.641 102.616 33.310 +N2S C11 C11 C CH2 0 27.898 101.955 33.156 +N2S O12 O12 O O 0 28.883 102.662 33.912 +N2S C13 C13 C CR56 0 28.211 103.704 34.514 +N2S C14 C14 C CR16 0 28.708 104.654 35.353 +N2S C15 C15 C CR66 0 27.835 105.646 35.836 +N2S C16 C16 C CH1 0 28.435 106.682 36.781 +N2S N17 N17 N NH1 0 29.821 107.064 36.463 +N2S C18 C18 C C 0 30.824 107.203 37.363 +N2S O19 O19 O O 0 30.677 107.121 38.582 +N2S C20 C20 C CH2 0 32.205 107.439 36.775 +N2S C21 C21 C CH2 0 32.487 108.918 36.421 +N2S C22 C22 C CH1 0 33.844 109.495 36.899 +N2S C23 C23 C CH2 0 34.980 109.222 35.902 +N2S N24 N24 N N32 1 36.246 109.768 36.391 +N2S N28 N28 N N32 1 33.792 110.940 37.198 +N2S C29 C29 C CH1 0 27.577 107.967 36.847 +N2S C30 C30 C CH2 0 27.606 109.010 35.729 +N2S O31 O31 O O 0 26.402 109.803 35.992 +N2S C32 C32 C CR5 0 25.530 109.095 36.757 +N2S O33 O33 O O 0 24.504 109.580 37.153 +N2S C34 C34 C CH1 0 26.075 107.696 36.935 +N2S C35 C35 C CR16 0 24.224 104.991 37.551 +N2S C36 C36 C CR6 0 23.043 104.451 38.067 +N2S O37 O37 O O 0 22.910 103.447 39.000 +N2S C38 C38 C CH3 0 24.043 102.778 39.568 +N2S C39 C39 C CR6 0 21.812 104.934 37.628 +N2S O40 O40 O OH1 0 20.635 104.433 38.109 +N2S H1 H1 H H 0 20.559 108.188 35.737 +N2S H2 H2 H H 0 19.209 107.454 35.347 +N2S H3 H3 H H 0 20.544 107.126 34.558 +N2S H4 H4 H H 0 22.913 107.172 35.531 +N2S H26 H26 H H 0 25.165 107.130 35.176 +N2S H5 H5 H H 0 25.078 104.574 34.364 +N2S H6 H6 H H 0 28.153 101.938 32.210 +N2S H7 H7 H H 0 27.831 101.031 33.476 +N2S H8 H8 H H 0 29.622 104.657 35.583 +N2S H27 H27 H H 0 28.443 106.284 37.683 +N2S H9 H9 H H 0 29.998 107.220 35.614 +N2S H10 H10 H H 0 32.299 106.896 35.963 +N2S H11 H11 H H 0 32.874 107.118 37.417 +N2S H12 H12 H H 0 31.773 109.473 36.807 +N2S H13 H13 H H 0 32.429 109.019 35.443 +N2S H14 H14 H H 0 34.082 109.066 37.756 +N2S H15 H15 H H 0 34.762 109.627 35.048 +N2S H16 H16 H H 0 35.071 108.265 35.771 +N2S H29 H29 H H 0 36.615 109.244 36.998 +N2S HN1 HN1 H H 0 36.821 109.897 35.736 +N2S H28 H28 H H 0 33.416 111.411 36.544 +N2S HN2 HN2 H H 0 33.357 111.095 37.954 +N2S H17 H17 H H 0 27.838 108.437 37.685 +N2S H19 H19 H H 0 27.578 108.588 34.836 +N2S H20 H20 H H 0 28.411 109.576 35.793 +N2S H18 H18 H H 0 25.883 107.412 37.872 +N2S H21 H21 H H 0 25.056 104.670 37.839 +N2S H22 H22 H H 0 24.558 102.355 38.861 +N2S H23 H23 H H 0 23.737 102.101 40.193 +N2S H24 H24 H H 0 24.599 103.421 40.036 +N2S H25 H25 H H 0 20.756 103.810 38.689 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +N2S CL Cl +N2S C01 C(OC[6a])(H)3 +N2S O02 O(C[6a]C[6a]2)(CH3) +N2S C03 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|C<4>,1|O<2>} +N2S C04 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]O)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>} +N2S C05 C[6a](C[6]C[6,6a]C[5,6]H)(C[6a]C[6a]H)2{1|C<4>,1|H<1>,2|O<2>,4|C<3>} +N2S C06 C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,2|C<4>,4|C<3>,4|H<1>} +N2S C07 C[6,6a](C[6]C[5,6]C[6a]H)(C[6,6a]C[6a]C[6])(C[6a]C[5,6a]H){1|C<4>,1|N<3>,1|O<2>,3|H<1>,4|C<3>} +N2S C08 C[6a](C[5,6a]C[5,6a]O[5])(C[6,6a]C[6,6a]C[6])(H){1|H<1>,1|O<2>,2|C<3>,3|C<4>} +N2S C09 C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6,6a]H)(O[5]C[5]){1|C<3>,1|C<4>,3|H<1>} +N2S O10 O[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH){1|H<1>,2|C<3>} +N2S C11 C[5](O[5]C[5,6a])2(H)2{2|C<3>} +N2S O12 O[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH){1|H<1>,2|C<3>} +N2S C13 C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6,6a]H)(O[5]C[5]){1|C<3>,1|C<4>,3|H<1>} +N2S C14 C[6a](C[5,6a]C[5,6a]O[5])(C[6,6a]C[6,6a]C[6])(H){1|C<3>,1|H<1>,1|N<3>,1|O<2>,3|C<4>} +N2S C15 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[5,6a]H)(C[6]C[5,6]HN){1|O<2>,2|C<3>,2|C<4>,3|H<1>} +N2S C16 C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(NCH)(H){1|C<4>,1|O<2>,3|C<3>,4|H<1>} +N2S N17 N(C[6]C[6,6a]C[5,6]H)(CCO)(H) +N2S C18 C(NC[6]H)(CCHH)(O) +N2S O19 O(CCN) +N2S C20 C(CCHH)(CNO)(H)2 +N2S C21 C(CCHH)(CCHN)(H)2 +N2S C22 C(CCHH)(CHHN)(NHH)(H) +N2S C23 C(CCHN)(NHH)(H)2 +N2S N24 N(CCHH)(H)2 +N2S N28 N(CCCH)(H)2 +N2S C29 C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6a]HN)(C[5]O[5]HH)(H){1|H<1>,1|O<1>,3|C<3>} +N2S C30 C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>} +N2S O31 O[5](C[5]C[5,6]HH)(C[5]C[5,6]O){2|C<4>,2|H<1>} +N2S C32 C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(O){1|C<4>,2|C<3>,4|H<1>} +N2S O33 O(C[5]C[5,6]O[5]) +N2S C34 C[5,6](C[6]C[6,6a]C[6a]H)(C[5,6]C[5]C[6]H)(C[5]O[5]O)(H){1|N<3>,3|H<1>,4|C<3>} +N2S C35 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]O)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>} +N2S C36 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|C<4>,1|O<2>} +N2S O37 O(C[6a]C[6a]2)(CH3) +N2S C38 C(OC[6a])(H)3 +N2S C39 C[6a](C[6a]C[6a]O)2(OH){1|C<3>,2|H<1>} +N2S O40 O(C[6a]C[6a]2)(H) +N2S H1 H(CHHO) +N2S H2 H(CHHO) +N2S H3 H(CHHO) +N2S H4 H(C[6a]C[6a]2) +N2S H26 H(C[6]C[6,6a]C[5,6]C[6a]) +N2S H5 H(C[6a]C[5,6a]C[6,6a]) +N2S H6 H(C[5]O[5]2H) +N2S H7 H(C[5]O[5]2H) +N2S H8 H(C[6a]C[5,6a]C[6,6a]) +N2S H27 H(C[6]C[6,6a]C[5,6]N) +N2S H9 H(NC[6]C) +N2S H10 H(CCCH) +N2S H11 H(CCCH) +N2S H12 H(CCCH) +N2S H13 H(CCCH) +N2S H14 H(CCCN) +N2S H15 H(CCHN) +N2S H16 H(CCHN) +N2S H29 H(NCH) +N2S HN1 H(NCH) +N2S H28 H(NCH) +N2S HN2 H(NCH) +N2S H17 H(C[5,6]C[5,6]C[5]C[6]) +N2S H19 H(C[5]C[5,6]O[5]H) +N2S H20 H(C[5]C[5,6]O[5]H) +N2S H18 H(C[5,6]C[5,6]C[5]C[6]) +N2S H21 H(C[6a]C[6a]2) +N2S H22 H(CHHO) +N2S H23 H(CHHO) +N2S H24 H(CHHO) +N2S H25 H(OC[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +N2S CL PT SINGLE n 2.34 0.04 2.34 0.04 +N2S PT N24 SINGLE n 2.05 0.01 2.05 0.01 +N2S PT N28 SINGLE n 2.05 0.01 2.05 0.01 +N2S C01 O02 SINGLE n 1.424 0.0142 1.424 0.0142 +N2S O02 C03 SINGLE n 1.368 0.0100 1.368 0.0100 +N2S C03 C04 DOUBLE y 1.391 0.0100 1.391 0.0100 +N2S C03 C39 SINGLE y 1.392 0.0100 1.392 0.0100 +N2S C04 C05 SINGLE y 1.392 0.0100 1.392 0.0100 +N2S C05 C35 DOUBLE y 1.392 0.0100 1.392 0.0100 +N2S C06 C07 SINGLE n 1.526 0.0100 1.526 0.0100 +N2S C06 C34 SINGLE n 1.529 0.0100 1.529 0.0100 +N2S C07 C08 DOUBLE y 1.412 0.0100 1.412 0.0100 +N2S C07 C15 SINGLE y 1.399 0.0100 1.399 0.0100 +N2S C08 C09 SINGLE y 1.363 0.0100 1.363 0.0100 +N2S C09 O10 SINGLE n 1.379 0.0100 1.379 0.0100 +N2S C09 C13 DOUBLE y 1.380 0.0100 1.380 0.0100 +N2S O10 C11 SINGLE n 1.428 0.0111 1.428 0.0111 +N2S C11 O12 SINGLE n 1.428 0.0111 1.428 0.0111 +N2S O12 C13 SINGLE n 1.379 0.0100 1.379 0.0100 +N2S C13 C14 SINGLE y 1.363 0.0100 1.363 0.0100 +N2S C14 C15 DOUBLE y 1.398 0.0130 1.398 0.0130 +N2S C15 C16 SINGLE n 1.519 0.0100 1.519 0.0100 +N2S C16 N17 SINGLE n 1.455 0.0129 1.455 0.0129 +N2S C16 C29 SINGLE n 1.532 0.0115 1.532 0.0115 +N2S N17 C18 SINGLE n 1.340 0.0125 1.340 0.0125 +N2S C18 O19 DOUBLE n 1.227 0.0138 1.227 0.0138 +N2S C18 C20 SINGLE n 1.513 0.0130 1.513 0.0130 +N2S C20 C21 SINGLE n 1.524 0.0191 1.524 0.0191 +N2S C21 C22 SINGLE n 1.519 0.0184 1.519 0.0184 +N2S C22 C23 SINGLE n 1.527 0.0145 1.527 0.0145 +N2S C22 N28 SINGLE n 1.473 0.0145 1.473 0.0145 +N2S C23 N24 SINGLE n 1.461 0.0200 1.461 0.0200 +N2S C29 C30 SINGLE n 1.523 0.0100 1.523 0.0100 +N2S C29 C34 SINGLE n 1.519 0.0100 1.519 0.0100 +N2S C30 O31 SINGLE n 1.463 0.0100 1.463 0.0100 +N2S O31 C32 SINGLE n 1.357 0.0104 1.357 0.0104 +N2S C32 O33 DOUBLE n 1.202 0.0100 1.202 0.0100 +N2S C32 C34 SINGLE n 1.512 0.0100 1.512 0.0100 +N2S C35 C36 SINGLE y 1.391 0.0100 1.391 0.0100 +N2S C36 O37 SINGLE n 1.368 0.0100 1.368 0.0100 +N2S C36 C39 DOUBLE y 1.392 0.0100 1.392 0.0100 +N2S O37 C38 SINGLE n 1.424 0.0142 1.424 0.0142 +N2S C39 O40 SINGLE n 1.365 0.0101 1.365 0.0101 +N2S C05 C06 SINGLE n 1.529 0.0100 1.529 0.0100 +N2S C01 H1 SINGLE n 1.092 0.0100 0.971 0.0159 +N2S C01 H2 SINGLE n 1.092 0.0100 0.971 0.0159 +N2S C01 H3 SINGLE n 1.092 0.0100 0.971 0.0159 +N2S C04 H4 SINGLE n 1.085 0.0150 0.939 0.0200 +N2S C06 H26 SINGLE n 1.092 0.0100 0.998 0.0100 +N2S C08 H5 SINGLE n 1.085 0.0150 0.957 0.0200 +N2S C11 H6 SINGLE n 1.092 0.0100 0.980 0.0160 +N2S C11 H7 SINGLE n 1.092 0.0100 0.980 0.0160 +N2S C14 H8 SINGLE n 1.085 0.0150 0.943 0.0100 +N2S C16 H27 SINGLE n 1.092 0.0100 0.987 0.0153 +N2S N17 H9 SINGLE n 1.013 0.0120 0.876 0.0200 +N2S C20 H10 SINGLE n 1.092 0.0100 0.981 0.0172 +N2S C20 H11 SINGLE n 1.092 0.0100 0.981 0.0172 +N2S C21 H12 SINGLE n 1.092 0.0100 0.982 0.0192 +N2S C21 H13 SINGLE n 1.092 0.0100 0.982 0.0192 +N2S C22 H14 SINGLE n 1.092 0.0100 0.986 0.0200 +N2S C23 H15 SINGLE n 1.092 0.0100 0.970 0.0100 +N2S C23 H16 SINGLE n 1.092 0.0100 0.970 0.0100 +N2S N24 H29 SINGLE n 1.018 0.0520 0.881 0.0200 +N2S N24 HN1 SINGLE n 1.018 0.0520 0.881 0.0200 +N2S N28 H28 SINGLE n 1.018 0.0520 0.886 0.0200 +N2S N28 HN2 SINGLE n 1.018 0.0520 0.886 0.0200 +N2S C29 H17 SINGLE n 1.092 0.0100 0.996 0.0100 +N2S C30 H19 SINGLE n 1.092 0.0100 0.987 0.0100 +N2S C30 H20 SINGLE n 1.092 0.0100 0.987 0.0100 +N2S C34 H18 SINGLE n 1.092 0.0100 0.997 0.0100 +N2S C35 H21 SINGLE n 1.085 0.0150 0.939 0.0200 +N2S C38 H22 SINGLE n 1.092 0.0100 0.971 0.0159 +N2S C38 H23 SINGLE n 1.092 0.0100 0.971 0.0159 +N2S C38 H24 SINGLE n 1.092 0.0100 0.971 0.0159 +N2S O40 H25 SINGLE n 0.966 0.0059 0.858 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +N2S PT N24 C23 109.47 5.0 +N2S PT N24 H29 109.47 5.0 +N2S PT N24 HN1 109.47 5.0 +N2S PT N28 C22 109.47 5.0 +N2S PT N28 H28 109.47 5.0 +N2S PT N28 HN2 109.47 5.0 +N2S O02 C01 H1 109.437 1.50 +N2S O02 C01 H2 109.437 1.50 +N2S O02 C01 H3 109.437 1.50 +N2S H1 C01 H2 109.501 1.55 +N2S H1 C01 H3 109.501 1.55 +N2S H2 C01 H3 109.501 1.55 +N2S C01 O02 C03 117.201 1.50 +N2S O02 C03 C04 124.782 1.50 +N2S O02 C03 C39 114.768 1.50 +N2S C04 C03 C39 120.450 1.50 +N2S C03 C04 C05 120.220 1.50 +N2S C03 C04 H4 119.852 1.50 +N2S C05 C04 H4 119.927 1.50 +N2S C04 C05 C35 119.535 1.50 +N2S C04 C05 C06 120.233 3.00 +N2S C35 C05 C06 120.233 3.00 +N2S C07 C06 C34 108.140 1.62 +N2S C07 C06 C05 112.043 1.57 +N2S C07 C06 H26 107.448 1.50 +N2S C34 C06 C05 114.239 1.50 +N2S C34 C06 H26 107.968 1.50 +N2S C05 C06 H26 107.311 1.50 +N2S C06 C07 C08 117.034 1.50 +N2S C06 C07 C15 122.843 1.50 +N2S C08 C07 C15 120.123 1.50 +N2S C07 C08 C09 117.954 1.50 +N2S C07 C08 H5 120.873 1.50 +N2S C09 C08 H5 121.173 1.50 +N2S C08 C09 O10 128.261 1.50 +N2S C08 C09 C13 121.936 1.50 +N2S O10 C09 C13 109.803 1.50 +N2S C09 O10 C11 105.170 1.50 +N2S O10 C11 O12 108.132 1.50 +N2S O10 C11 H6 109.979 1.50 +N2S O10 C11 H7 109.979 1.50 +N2S O12 C11 H6 109.979 1.50 +N2S O12 C11 H7 109.979 1.50 +N2S H6 C11 H7 108.711 3.00 +N2S C11 O12 C13 105.170 1.50 +N2S C09 C13 O12 109.803 1.50 +N2S C09 C13 C14 121.936 1.50 +N2S O12 C13 C14 128.261 1.50 +N2S C13 C14 C15 117.902 1.50 +N2S C13 C14 H8 121.178 1.50 +N2S C15 C14 H8 120.921 1.50 +N2S C07 C15 C14 120.148 1.50 +N2S C07 C15 C16 123.701 1.50 +N2S C14 C15 C16 116.151 1.50 +N2S C15 C16 N17 111.504 3.00 +N2S C15 C16 C29 109.337 1.50 +N2S C15 C16 H27 108.559 1.50 +N2S N17 C16 C29 110.426 3.00 +N2S N17 C16 H27 107.445 1.50 +N2S C29 C16 H27 108.528 1.50 +N2S C16 N17 C18 122.391 1.88 +N2S C16 N17 H9 118.966 3.00 +N2S C18 N17 H9 118.643 3.00 +N2S N17 C18 O19 122.888 2.69 +N2S N17 C18 C20 115.331 1.50 +N2S O19 C18 C20 121.781 1.50 +N2S C18 C20 C21 113.495 2.86 +N2S C18 C20 H10 109.119 1.50 +N2S C18 C20 H11 109.119 1.50 +N2S C21 C20 H10 109.355 1.50 +N2S C21 C20 H11 109.355 1.50 +N2S H10 C20 H11 107.827 1.56 +N2S C20 C21 C22 113.492 1.79 +N2S C20 C21 H12 108.907 1.50 +N2S C20 C21 H13 108.907 1.50 +N2S C22 C21 H12 108.555 1.50 +N2S C22 C21 H13 108.555 1.50 +N2S H12 C21 H13 107.655 1.50 +N2S C21 C22 C23 109.948 1.50 +N2S C21 C22 N28 111.223 3.00 +N2S C21 C22 H14 107.855 2.00 +N2S C23 C22 N28 111.845 3.00 +N2S C23 C22 H14 108.190 1.50 +N2S N28 C22 H14 107.384 3.00 +N2S C22 C23 N24 111.845 3.00 +N2S C22 C23 H15 108.933 1.50 +N2S C22 C23 H16 108.933 1.50 +N2S N24 C23 H15 109.260 1.50 +N2S N24 C23 H16 109.260 1.50 +N2S H15 C23 H16 108.003 1.50 +N2S C23 N24 H29 110.896 3.00 +N2S C23 N24 HN1 110.896 3.00 +N2S H29 N24 HN1 108.079 3.00 +N2S C22 N28 H28 110.021 3.00 +N2S C22 N28 HN2 110.021 3.00 +N2S H28 N28 HN2 108.140 3.00 +N2S C16 C29 C30 119.907 1.50 +N2S C16 C29 C34 110.009 1.71 +N2S C16 C29 H17 108.271 1.50 +N2S C30 C29 C34 101.371 1.50 +N2S C30 C29 H17 108.191 1.50 +N2S C34 C29 H17 108.198 1.50 +N2S C29 C30 O31 103.694 1.50 +N2S C29 C30 H19 110.996 1.50 +N2S C29 C30 H20 110.996 1.50 +N2S O31 C30 H19 110.264 2.73 +N2S O31 C30 H20 110.264 2.73 +N2S H19 C30 H20 109.005 1.50 +N2S C30 O31 C32 110.351 1.50 +N2S O31 C32 O33 121.340 1.50 +N2S O31 C32 C34 108.936 1.50 +N2S O33 C32 C34 129.724 1.50 +N2S C06 C34 C29 112.431 1.50 +N2S C06 C34 C32 119.831 3.00 +N2S C06 C34 H18 106.442 1.83 +N2S C29 C34 C32 102.602 1.50 +N2S C29 C34 H18 107.112 1.50 +N2S C32 C34 H18 107.290 3.00 +N2S C05 C35 C36 120.220 1.50 +N2S C05 C35 H21 119.927 1.50 +N2S C36 C35 H21 119.852 1.50 +N2S C35 C36 O37 124.782 1.50 +N2S C35 C36 C39 120.450 1.50 +N2S O37 C36 C39 114.768 1.50 +N2S C36 O37 C38 117.201 1.50 +N2S O37 C38 H22 109.437 1.50 +N2S O37 C38 H23 109.437 1.50 +N2S O37 C38 H24 109.437 1.50 +N2S H22 C38 H23 109.501 1.55 +N2S H22 C38 H24 109.501 1.55 +N2S H23 C38 H24 109.501 1.55 +N2S C03 C39 C36 119.125 1.50 +N2S C03 C39 O40 120.438 3.00 +N2S C36 C39 O40 120.438 3.00 +N2S C39 O40 H25 110.010 3.00 +N2S N24 PT N28 90.0 5.0 +N2S N24 PT CL 90.0 5.0 +N2S N28 PT CL 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +N2S sp2_sp3_1 O12 C11 O10 C09 -60.000 20.0 3 +N2S sp2_sp3_2 O10 C11 O12 C13 60.000 20.0 3 +N2S sp2_sp2_1 C09 C13 O12 C11 0.000 5.0 1 +N2S const_0 C09 C13 C14 C15 0.000 0.0 1 +N2S const_1 C13 C14 C15 C07 0.000 0.0 1 +N2S sp2_sp3_3 C07 C15 C16 N17 120.000 20.0 6 +N2S sp2_sp3_4 C18 N17 C16 C15 0.000 20.0 6 +N2S sp3_sp3_1 N17 C16 C29 C30 -60.000 10.0 3 +N2S sp2_sp2_2 O19 C18 N17 C16 0.000 5.0 2 +N2S sp2_sp3_5 N17 C18 C20 C21 120.000 20.0 6 +N2S sp2_sp3_6 H1 C01 O02 C03 -60.000 20.0 3 +N2S sp3_sp3_2 C18 C20 C21 C22 180.000 10.0 3 +N2S sp3_sp3_3 C20 C21 C22 C23 180.000 10.0 3 +N2S sp3_sp3_4 C21 C22 C23 N24 180.000 10.0 3 +N2S sp3_sp3_5 C21 C22 N28 H28 180.000 10.0 3 +N2S sp3_sp3_6 C22 C23 N24 H29 180.000 10.0 3 +N2S sp3_sp3_7 C16 C29 C30 O31 -60.000 10.0 3 +N2S sp3_sp3_8 C16 C29 C34 C06 60.000 10.0 3 +N2S sp2_sp3_7 C29 C30 O31 C32 -60.000 20.0 3 +N2S sp2_sp2_3 O33 C32 O31 C30 180.000 5.0 1 +N2S sp2_sp3_8 O33 C32 C34 C06 -60.000 20.0 6 +N2S sp2_sp2_4 C04 C03 O02 C01 180.000 5.0 2 +N2S const_2 C05 C35 C36 O37 180.000 0.0 1 +N2S sp2_sp2_5 C35 C36 O37 C38 180.000 5.0 2 +N2S const_3 O37 C36 C39 O40 0.000 0.0 1 +N2S sp2_sp3_9 H22 C38 O37 C36 -60.000 20.0 3 +N2S sp2_sp2_6 C03 C39 O40 H25 180.000 5.0 2 +N2S const_4 O02 C03 C39 O40 0.000 0.0 1 +N2S const_5 O02 C03 C04 C05 180.000 0.0 1 +N2S const_6 C03 C04 C05 C35 0.000 0.0 1 +N2S const_7 C04 C05 C35 C36 0.000 0.0 1 +N2S sp2_sp3_10 C04 C05 C06 C07 150.000 20.0 6 +N2S sp3_sp3_9 C07 C06 C34 C29 180.000 10.0 3 +N2S sp2_sp3_11 C08 C07 C06 C34 180.000 20.0 6 +N2S const_8 C06 C07 C15 C14 180.000 0.0 1 +N2S const_9 C06 C07 C08 C09 180.000 0.0 1 +N2S const_10 C07 C08 C09 O10 180.000 0.0 1 +N2S sp2_sp2_7 C08 C09 O10 C11 180.000 5.0 1 +N2S const_11 C08 C09 C13 O12 180.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +N2S chir_1 C06 C07 C05 C34 negative +N2S chir_2 C16 N17 C15 C29 positive +N2S chir_3 C22 N28 C23 C21 positive +N2S chir_4 C29 C30 C16 C34 positive +N2S chir_5 C34 C32 C29 C06 positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +N2S plan-1 C06 0.020 +N2S plan-1 C07 0.020 +N2S plan-1 C08 0.020 +N2S plan-1 C09 0.020 +N2S plan-1 C13 0.020 +N2S plan-1 C14 0.020 +N2S plan-1 C15 0.020 +N2S plan-1 C16 0.020 +N2S plan-1 H5 0.020 +N2S plan-1 H8 0.020 +N2S plan-1 O10 0.020 +N2S plan-1 O12 0.020 +N2S plan-2 C03 0.020 +N2S plan-2 C04 0.020 +N2S plan-2 C05 0.020 +N2S plan-2 C06 0.020 +N2S plan-2 C35 0.020 +N2S plan-2 C36 0.020 +N2S plan-2 C39 0.020 +N2S plan-2 H21 0.020 +N2S plan-2 H4 0.020 +N2S plan-2 O02 0.020 +N2S plan-2 O37 0.020 +N2S plan-2 O40 0.020 +N2S plan-3 C16 0.020 +N2S plan-3 C18 0.020 +N2S plan-3 H9 0.020 +N2S plan-3 N17 0.020 +N2S plan-4 C18 0.020 +N2S plan-4 C20 0.020 +N2S plan-4 N17 0.020 +N2S plan-4 O19 0.020 +N2S plan-5 C32 0.020 +N2S plan-5 C34 0.020 +N2S plan-5 O31 0.020 +N2S plan-5 O33 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +N2S ring-1 C09 NO +N2S ring-1 O10 NO +N2S ring-1 C11 NO +N2S ring-1 O12 NO +N2S ring-1 C13 NO +N2S ring-2 C07 YES +N2S ring-2 C08 YES +N2S ring-2 C09 YES +N2S ring-2 C13 YES +N2S ring-2 C14 YES +N2S ring-2 C15 YES +N2S ring-3 C06 NO +N2S ring-3 C07 NO +N2S ring-3 C15 NO +N2S ring-3 C16 NO +N2S ring-3 C29 NO +N2S ring-3 C34 NO +N2S ring-4 C29 NO +N2S ring-4 C30 NO +N2S ring-4 O31 NO +N2S ring-4 C32 NO +N2S ring-4 C34 NO +N2S ring-5 C03 YES +N2S ring-5 C04 YES +N2S ring-5 C05 YES +N2S ring-5 C35 YES +N2S ring-5 C36 YES +N2S ring-5 C39 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +N2S acedrg 311 'dictionary generator' +N2S 'acedrg_database' 12 'data source' +N2S rdkit 2019.09.1 'Chemoinformatics tool' +N2S servalcat 0.4.93 'optimization tool' +N2S metalCoord 0.1.63 'metal coordination analysis' diff --git a/n/N2W.cif b/n/N2W.cif new file mode 100644 index 000000000..6614b1c07 --- /dev/null +++ b/n/N2W.cif @@ -0,0 +1,549 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +N2W N2W . NON-POLYMER 69 38 . + +data_comp_N2W +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +N2W PT PT PT PT 1.00 35.415 111.382 37.258 +N2W C01 C01 C CH3 0 20.080 107.466 35.712 +N2W O02 O02 O O 0 20.401 106.352 36.555 +N2W C03 C03 C CR6 0 21.701 105.953 36.777 +N2W C04 C04 C CR16 0 22.867 106.490 36.226 +N2W C05 C05 C CR6 0 24.120 105.974 36.559 +N2W C06 C06 C CH1 0 25.344 106.630 35.886 +N2W C07 C07 C CR66 0 26.423 105.613 35.492 +N2W C08 C08 C CR16 0 26.036 104.605 34.576 +N2W C09 C09 C CR56 0 26.962 103.679 34.205 +N2W O10 O10 O O 0 26.809 102.614 33.343 +N2W C11 C11 C CH2 0 28.077 101.957 33.316 +N2W O12 O12 O O 0 28.987 102.683 34.144 +N2W C13 C13 C CR56 0 28.255 103.722 34.678 +N2W C14 C14 C CR16 0 28.665 104.683 35.552 +N2W C15 C15 C CR66 0 27.739 105.655 35.964 +N2W C16 C16 C CH1 0 28.275 106.697 36.939 +N2W N17 N17 N NH1 0 29.387 107.414 36.290 +N2W C18 C18 C C 0 30.658 107.467 36.769 +N2W O19 O19 O O 0 30.982 107.013 37.869 +N2W C20 C20 C CH2 0 31.703 108.109 35.861 +N2W C21 C21 C CH2 0 32.669 109.096 36.555 +N2W C29 C29 C CH1 0 27.169 107.611 37.531 +N2W C30 C30 C CH2 0 27.519 109.064 37.864 +N2W O31 O31 O O 0 27.179 109.795 36.642 +N2W C32 C32 C CR5 0 26.235 109.119 35.941 +N2W O33 O33 O O 0 25.777 109.565 34.923 +N2W C34 C34 C CH1 0 25.918 107.829 36.670 +N2W C35 C35 C CR16 0 24.193 104.908 37.459 +N2W C36 C36 C CR6 0 23.030 104.366 38.016 +N2W O37 O37 O O 0 22.926 103.317 38.904 +N2W C38 C38 C CH3 0 24.065 102.557 39.325 +N2W C39 C39 C CR6 0 21.786 104.891 37.672 +N2W O40 O40 O OH1 0 20.628 104.390 38.197 +N2W CL CL CL CL -1 36.768 111.874 39.103 +N2W C22 C22 C CH1 0 33.948 109.452 35.745 +N2W C23 C23 C CH2 0 35.195 108.735 36.290 +N2W N24 N24 N N32 1 35.714 109.369 37.506 +N2W N28 N28 N N32 1 34.244 110.899 35.646 +N2W H1 H1 H H 0 20.503 108.269 36.059 +N2W H2 H2 H H 0 19.117 107.590 35.696 +N2W H3 H3 H H 0 20.398 107.295 34.811 +N2W H4 H4 H H 0 22.815 107.205 35.623 +N2W H26 H26 H H 0 25.013 107.003 35.021 +N2W H5 H5 H H 0 25.139 104.563 34.245 +N2W H6 H6 H H 0 28.416 101.923 32.397 +N2W H7 H7 H H 0 27.985 101.039 33.647 +N2W H8 H8 H H 0 29.554 104.699 35.868 +N2W H27 H27 H H 0 28.661 106.201 37.699 +N2W H9 H9 H H 0 29.179 107.826 35.542 +N2W H10 H10 H H 0 32.228 107.389 35.447 +N2W H11 H11 H H 0 31.246 108.584 35.135 +N2W H12 H12 H H 0 32.179 109.926 36.741 +N2W H13 H13 H H 0 32.935 108.718 37.423 +N2W H28 H28 H H 0 26.868 107.185 38.379 +N2W H14 H14 H H 0 28.477 109.171 38.077 +N2W H15 H15 H H 0 26.985 109.396 38.625 +N2W H29 H29 H H 0 25.187 108.094 37.296 +N2W H16 H16 H H 0 25.031 104.555 37.684 +N2W H17 H17 H H 0 24.501 102.168 38.549 +N2W H18 H18 H H 0 23.774 101.847 39.921 +N2W H19 H19 H H 0 24.687 103.137 39.793 +N2W H20 H20 H H 0 20.769 103.736 38.737 +N2W H21 H21 H H 0 33.817 109.158 34.812 +N2W H22 H22 H H 0 35.885 108.745 35.608 +N2W H23 H23 H H 0 34.979 107.808 36.479 +N2W H25 H25 H H 0 35.260 109.126 38.221 +N2W HN1 HN1 H H 0 36.566 109.183 37.632 +N2W H24 H24 H H 0 34.748 111.059 34.933 +N2W HN2 HN2 H H 0 33.520 111.408 35.585 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +N2W C01 C(OC[6a])(H)3 +N2W O02 O(C[6a]C[6a]2)(CH3) +N2W C03 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|C<4>,1|O<2>} +N2W C04 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]O)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>} +N2W C05 C[6a](C[6]C[6,6a]C[5,6]H)(C[6a]C[6a]H)2{1|C<4>,1|H<1>,2|O<2>,4|C<3>} +N2W C06 C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,2|C<4>,4|C<3>,4|H<1>} +N2W C07 C[6,6a](C[6]C[5,6]C[6a]H)(C[6,6a]C[6a]C[6])(C[6a]C[5,6a]H){1|C<4>,1|N<3>,1|O<2>,3|H<1>,4|C<3>} +N2W C08 C[6a](C[5,6a]C[5,6a]O[5])(C[6,6a]C[6,6a]C[6])(H){1|H<1>,1|O<2>,2|C<3>,3|C<4>} +N2W C09 C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6,6a]H)(O[5]C[5]){1|C<3>,1|C<4>,3|H<1>} +N2W O10 O[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH){1|H<1>,2|C<3>} +N2W C11 C[5](O[5]C[5,6a])2(H)2{2|C<3>} +N2W O12 O[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH){1|H<1>,2|C<3>} +N2W C13 C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6,6a]H)(O[5]C[5]){1|C<3>,1|C<4>,3|H<1>} +N2W C14 C[6a](C[5,6a]C[5,6a]O[5])(C[6,6a]C[6,6a]C[6])(H){1|C<3>,1|H<1>,1|N<3>,1|O<2>,3|C<4>} +N2W C15 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[5,6a]H)(C[6]C[5,6]HN){1|O<2>,2|C<3>,2|C<4>,3|H<1>} +N2W C16 C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(NCH)(H){1|C<4>,1|O<2>,3|C<3>,4|H<1>} +N2W N17 N(C[6]C[6,6a]C[5,6]H)(CCO)(H) +N2W C18 C(NC[6]H)(CCHH)(O) +N2W O19 O(CCN) +N2W C20 C(CCHH)(CNO)(H)2 +N2W C21 C(CCHH)(CCHN)(H)2 +N2W C29 C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6a]HN)(C[5]O[5]HH)(H){1|H<1>,1|O<1>,3|C<3>} +N2W C30 C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>} +N2W O31 O[5](C[5]C[5,6]HH)(C[5]C[5,6]O){2|C<4>,2|H<1>} +N2W C32 C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(O){1|C<4>,2|C<3>,4|H<1>} +N2W O33 O(C[5]C[5,6]O[5]) +N2W C34 C[5,6](C[6]C[6,6a]C[6a]H)(C[5,6]C[5]C[6]H)(C[5]O[5]O)(H){1|N<3>,3|H<1>,4|C<3>} +N2W C35 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]O)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>} +N2W C36 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|C<4>,1|O<2>} +N2W O37 O(C[6a]C[6a]2)(CH3) +N2W C38 C(OC[6a])(H)3 +N2W C39 C[6a](C[6a]C[6a]O)2(OH){1|C<3>,2|H<1>} +N2W O40 O(C[6a]C[6a]2)(H) +N2W CL Cl +N2W C22 C(CCHH)(CHHN)(NHH)(H) +N2W C23 C(CCHN)(NHH)(H)2 +N2W N24 N(CCHH)(H)2 +N2W N28 N(CCCH)(H)2 +N2W H1 H(CHHO) +N2W H2 H(CHHO) +N2W H3 H(CHHO) +N2W H4 H(C[6a]C[6a]2) +N2W H26 H(C[6]C[6,6a]C[5,6]C[6a]) +N2W H5 H(C[6a]C[5,6a]C[6,6a]) +N2W H6 H(C[5]O[5]2H) +N2W H7 H(C[5]O[5]2H) +N2W H8 H(C[6a]C[5,6a]C[6,6a]) +N2W H27 H(C[6]C[6,6a]C[5,6]N) +N2W H9 H(NC[6]C) +N2W H10 H(CCCH) +N2W H11 H(CCCH) +N2W H12 H(CCCH) +N2W H13 H(CCCH) +N2W H28 H(C[5,6]C[5,6]C[5]C[6]) +N2W H14 H(C[5]C[5,6]O[5]H) +N2W H15 H(C[5]C[5,6]O[5]H) +N2W H29 H(C[5,6]C[5,6]C[5]C[6]) +N2W H16 H(C[6a]C[6a]2) +N2W H17 H(CHHO) +N2W H18 H(CHHO) +N2W H19 H(CHHO) +N2W H20 H(OC[6a]) +N2W H21 H(CCCN) +N2W H22 H(CCHN) +N2W H23 H(CCHN) +N2W H25 H(NCH) +N2W HN1 H(NCH) +N2W H24 H(NCH) +N2W HN2 H(NCH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +N2W N28 PT SINGLE n 2.05 0.01 2.05 0.01 +N2W N24 PT SINGLE n 2.05 0.01 2.05 0.01 +N2W PT CL SINGLE n 2.34 0.04 2.34 0.04 +N2W O10 C11 SINGLE n 1.428 0.0111 1.428 0.0111 +N2W C09 O10 SINGLE n 1.379 0.0100 1.379 0.0100 +N2W C11 O12 SINGLE n 1.428 0.0111 1.428 0.0111 +N2W C08 C09 DOUBLE y 1.363 0.0100 1.363 0.0100 +N2W C09 C13 SINGLE y 1.380 0.0100 1.380 0.0100 +N2W O12 C13 SINGLE n 1.379 0.0100 1.379 0.0100 +N2W C07 C08 SINGLE y 1.412 0.0100 1.412 0.0100 +N2W C13 C14 DOUBLE y 1.363 0.0100 1.363 0.0100 +N2W C06 C07 SINGLE n 1.526 0.0100 1.526 0.0100 +N2W C07 C15 DOUBLE y 1.399 0.0100 1.399 0.0100 +N2W C14 C15 SINGLE y 1.398 0.0130 1.398 0.0130 +N2W C22 N28 SINGLE n 1.473 0.0145 1.473 0.0145 +N2W C05 C06 SINGLE n 1.529 0.0100 1.529 0.0100 +N2W C06 C34 SINGLE n 1.529 0.0100 1.529 0.0100 +N2W C22 C23 SINGLE n 1.527 0.0145 1.527 0.0145 +N2W C21 C22 SINGLE n 1.519 0.0184 1.519 0.0184 +N2W C15 C16 SINGLE n 1.519 0.0100 1.519 0.0100 +N2W C20 C21 SINGLE n 1.524 0.0191 1.524 0.0191 +N2W C18 C20 SINGLE n 1.513 0.0130 1.513 0.0130 +N2W C32 O33 DOUBLE n 1.202 0.0100 1.202 0.0100 +N2W C16 N17 SINGLE n 1.455 0.0129 1.455 0.0129 +N2W N17 C18 SINGLE n 1.340 0.0125 1.340 0.0125 +N2W C04 C05 SINGLE y 1.392 0.0100 1.392 0.0100 +N2W C03 C04 DOUBLE y 1.391 0.0100 1.391 0.0100 +N2W C01 O02 SINGLE n 1.424 0.0142 1.424 0.0142 +N2W C05 C35 DOUBLE y 1.392 0.0100 1.392 0.0100 +N2W C23 N24 SINGLE n 1.461 0.0200 1.461 0.0200 +N2W C32 C34 SINGLE n 1.512 0.0100 1.512 0.0100 +N2W C29 C34 SINGLE n 1.519 0.0100 1.519 0.0100 +N2W O31 C32 SINGLE n 1.357 0.0104 1.357 0.0104 +N2W O02 C03 SINGLE n 1.368 0.0100 1.368 0.0100 +N2W C16 C29 SINGLE n 1.532 0.0115 1.532 0.0115 +N2W C03 C39 SINGLE y 1.392 0.0100 1.392 0.0100 +N2W C18 O19 DOUBLE n 1.227 0.0138 1.227 0.0138 +N2W C35 C36 SINGLE y 1.391 0.0100 1.391 0.0100 +N2W C29 C30 SINGLE n 1.523 0.0100 1.523 0.0100 +N2W C30 O31 SINGLE n 1.463 0.0100 1.463 0.0100 +N2W C36 C39 DOUBLE y 1.392 0.0100 1.392 0.0100 +N2W C39 O40 SINGLE n 1.365 0.0101 1.365 0.0101 +N2W C36 O37 SINGLE n 1.368 0.0100 1.368 0.0100 +N2W O37 C38 SINGLE n 1.424 0.0142 1.424 0.0142 +N2W C01 H1 SINGLE n 1.092 0.0100 0.971 0.0159 +N2W C01 H2 SINGLE n 1.092 0.0100 0.971 0.0159 +N2W C01 H3 SINGLE n 1.092 0.0100 0.971 0.0159 +N2W C04 H4 SINGLE n 1.085 0.0150 0.939 0.0200 +N2W C06 H26 SINGLE n 1.092 0.0100 0.998 0.0100 +N2W C08 H5 SINGLE n 1.085 0.0150 0.957 0.0200 +N2W C11 H6 SINGLE n 1.092 0.0100 0.980 0.0160 +N2W C11 H7 SINGLE n 1.092 0.0100 0.980 0.0160 +N2W C14 H8 SINGLE n 1.085 0.0150 0.943 0.0100 +N2W C16 H27 SINGLE n 1.092 0.0100 0.987 0.0153 +N2W N17 H9 SINGLE n 1.013 0.0120 0.876 0.0200 +N2W C20 H10 SINGLE n 1.092 0.0100 0.981 0.0172 +N2W C20 H11 SINGLE n 1.092 0.0100 0.981 0.0172 +N2W C21 H12 SINGLE n 1.092 0.0100 0.982 0.0192 +N2W C21 H13 SINGLE n 1.092 0.0100 0.982 0.0192 +N2W C29 H28 SINGLE n 1.092 0.0100 0.996 0.0100 +N2W C30 H14 SINGLE n 1.092 0.0100 0.987 0.0100 +N2W C30 H15 SINGLE n 1.092 0.0100 0.987 0.0100 +N2W C34 H29 SINGLE n 1.092 0.0100 0.997 0.0100 +N2W C35 H16 SINGLE n 1.085 0.0150 0.939 0.0200 +N2W C38 H17 SINGLE n 1.092 0.0100 0.971 0.0159 +N2W C38 H18 SINGLE n 1.092 0.0100 0.971 0.0159 +N2W C38 H19 SINGLE n 1.092 0.0100 0.971 0.0159 +N2W O40 H20 SINGLE n 0.966 0.0059 0.858 0.0200 +N2W C22 H21 SINGLE n 1.092 0.0100 0.986 0.0200 +N2W C23 H22 SINGLE n 1.092 0.0100 0.970 0.0100 +N2W C23 H23 SINGLE n 1.092 0.0100 0.970 0.0100 +N2W N24 H25 SINGLE n 1.018 0.0520 0.881 0.0200 +N2W N24 HN1 SINGLE n 1.018 0.0520 0.881 0.0200 +N2W N28 H24 SINGLE n 1.018 0.0520 0.886 0.0200 +N2W N28 HN2 SINGLE n 1.018 0.0520 0.886 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +N2W PT N28 C22 109.47 5.0 +N2W PT N28 H24 109.47 5.0 +N2W PT N28 HN2 109.47 5.0 +N2W PT N24 C23 109.47 5.0 +N2W PT N24 H25 109.47 5.0 +N2W PT N24 HN1 109.47 5.0 +N2W O02 C01 H1 109.437 1.50 +N2W O02 C01 H2 109.437 1.50 +N2W O02 C01 H3 109.437 1.50 +N2W H1 C01 H2 109.501 1.55 +N2W H1 C01 H3 109.501 1.55 +N2W H2 C01 H3 109.501 1.55 +N2W C01 O02 C03 117.201 1.50 +N2W C04 C03 O02 124.782 1.50 +N2W C04 C03 C39 120.450 1.50 +N2W O02 C03 C39 114.768 1.50 +N2W C05 C04 C03 120.220 1.50 +N2W C05 C04 H4 119.927 1.50 +N2W C03 C04 H4 119.852 1.50 +N2W C06 C05 C04 120.233 3.00 +N2W C06 C05 C35 120.233 3.00 +N2W C04 C05 C35 119.535 1.50 +N2W C07 C06 C05 112.043 1.57 +N2W C07 C06 C34 108.140 1.62 +N2W C07 C06 H26 107.448 1.50 +N2W C05 C06 C34 114.239 1.50 +N2W C05 C06 H26 107.311 1.50 +N2W C34 C06 H26 107.968 1.50 +N2W C08 C07 C06 117.034 1.50 +N2W C08 C07 C15 120.123 1.50 +N2W C06 C07 C15 122.843 1.50 +N2W C09 C08 C07 117.954 1.50 +N2W C09 C08 H5 121.173 1.50 +N2W C07 C08 H5 120.873 1.50 +N2W O10 C09 C08 128.261 1.50 +N2W O10 C09 C13 109.803 1.50 +N2W C08 C09 C13 121.936 1.50 +N2W C11 O10 C09 105.170 1.50 +N2W O10 C11 O12 108.132 1.50 +N2W O10 C11 H6 109.979 1.50 +N2W O10 C11 H7 109.979 1.50 +N2W O12 C11 H6 109.979 1.50 +N2W O12 C11 H7 109.979 1.50 +N2W H6 C11 H7 108.711 3.00 +N2W C11 O12 C13 105.170 1.50 +N2W C09 C13 O12 109.803 1.50 +N2W C09 C13 C14 121.936 1.50 +N2W O12 C13 C14 128.261 1.50 +N2W C13 C14 C15 117.902 1.50 +N2W C13 C14 H8 121.178 1.50 +N2W C15 C14 H8 120.921 1.50 +N2W C07 C15 C14 120.148 1.50 +N2W C07 C15 C16 123.701 1.50 +N2W C14 C15 C16 116.151 1.50 +N2W C15 C16 N17 111.504 3.00 +N2W C15 C16 C29 109.337 1.50 +N2W C15 C16 H27 108.559 1.50 +N2W N17 C16 C29 110.426 3.00 +N2W N17 C16 H27 107.445 1.50 +N2W C29 C16 H27 108.528 1.50 +N2W C16 N17 C18 122.391 1.88 +N2W C16 N17 H9 118.966 3.00 +N2W C18 N17 H9 118.643 3.00 +N2W C20 C18 N17 115.331 1.50 +N2W C20 C18 O19 121.781 1.50 +N2W N17 C18 O19 122.888 2.69 +N2W C21 C20 C18 113.495 2.86 +N2W C21 C20 H10 109.355 1.50 +N2W C21 C20 H11 109.355 1.50 +N2W C18 C20 H10 109.119 1.50 +N2W C18 C20 H11 109.119 1.50 +N2W H10 C20 H11 107.827 1.56 +N2W C22 C21 C20 113.492 1.79 +N2W C22 C21 H12 108.555 1.50 +N2W C22 C21 H13 108.555 1.50 +N2W C20 C21 H12 108.907 1.50 +N2W C20 C21 H13 108.907 1.50 +N2W H12 C21 H13 107.655 1.50 +N2W C34 C29 C16 110.009 1.71 +N2W C34 C29 C30 101.371 1.50 +N2W C34 C29 H28 108.198 1.50 +N2W C16 C29 C30 119.907 1.50 +N2W C16 C29 H28 108.271 1.50 +N2W C30 C29 H28 108.191 1.50 +N2W C29 C30 O31 103.694 1.50 +N2W C29 C30 H14 110.996 1.50 +N2W C29 C30 H15 110.996 1.50 +N2W O31 C30 H14 110.264 2.73 +N2W O31 C30 H15 110.264 2.73 +N2W H14 C30 H15 109.005 1.50 +N2W C32 O31 C30 110.351 1.50 +N2W O33 C32 C34 129.724 1.50 +N2W O33 C32 O31 121.340 1.50 +N2W C34 C32 O31 108.936 1.50 +N2W C06 C34 C32 119.831 3.00 +N2W C06 C34 C29 112.431 1.50 +N2W C06 C34 H29 106.442 1.83 +N2W C32 C34 C29 102.602 1.50 +N2W C32 C34 H29 107.290 3.00 +N2W C29 C34 H29 107.112 1.50 +N2W C05 C35 C36 120.220 1.50 +N2W C05 C35 H16 119.927 1.50 +N2W C36 C35 H16 119.852 1.50 +N2W C35 C36 C39 120.450 1.50 +N2W C35 C36 O37 124.782 1.50 +N2W C39 C36 O37 114.768 1.50 +N2W C36 O37 C38 117.201 1.50 +N2W O37 C38 H17 109.437 1.50 +N2W O37 C38 H18 109.437 1.50 +N2W O37 C38 H19 109.437 1.50 +N2W H17 C38 H18 109.501 1.55 +N2W H17 C38 H19 109.501 1.55 +N2W H18 C38 H19 109.501 1.55 +N2W C03 C39 C36 119.125 1.50 +N2W C03 C39 O40 120.438 3.00 +N2W C36 C39 O40 120.438 3.00 +N2W C39 O40 H20 110.010 3.00 +N2W N28 C22 C23 111.845 3.00 +N2W N28 C22 C21 111.223 3.00 +N2W N28 C22 H21 107.384 3.00 +N2W C23 C22 C21 109.948 1.50 +N2W C23 C22 H21 108.190 1.50 +N2W C21 C22 H21 107.855 2.00 +N2W C22 C23 N24 111.845 3.00 +N2W C22 C23 H22 108.933 1.50 +N2W C22 C23 H23 108.933 1.50 +N2W N24 C23 H22 109.260 1.50 +N2W N24 C23 H23 109.260 1.50 +N2W H22 C23 H23 108.003 1.50 +N2W C23 N24 H25 110.896 3.00 +N2W C23 N24 HN1 110.896 3.00 +N2W H25 N24 HN1 108.079 3.00 +N2W C22 N28 H24 110.021 3.00 +N2W C22 N28 HN2 110.021 3.00 +N2W H24 N28 HN2 108.140 3.00 +N2W N24 PT N28 90.0 5.0 +N2W N24 PT CL 90.0 5.0 +N2W N28 PT CL 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +N2W sp2_sp3_1 H1 C01 O02 C03 -60.000 20.0 3 +N2W sp2_sp3_2 O10 C11 O12 C13 60.000 20.0 3 +N2W sp2_sp2_1 C09 C13 O12 C11 0.000 5.0 1 +N2W const_0 C09 C13 C14 C15 0.000 0.0 1 +N2W const_1 C13 C14 C15 C07 0.000 0.0 1 +N2W sp2_sp3_3 C07 C15 C16 N17 120.000 20.0 6 +N2W sp2_sp3_4 C18 N17 C16 C15 0.000 20.0 6 +N2W sp3_sp3_1 N17 C16 C29 C34 180.000 10.0 3 +N2W sp2_sp2_2 C20 C18 N17 C16 180.000 5.0 2 +N2W sp2_sp3_5 N17 C18 C20 C21 120.000 20.0 6 +N2W sp3_sp3_2 C18 C20 C21 C22 180.000 10.0 3 +N2W sp2_sp2_3 C04 C03 O02 C01 180.000 5.0 2 +N2W sp3_sp3_3 C20 C21 C22 N28 180.000 10.0 3 +N2W sp3_sp3_4 C34 C29 C30 O31 180.000 10.0 3 +N2W sp3_sp3_5 C16 C29 C34 C06 60.000 10.0 3 +N2W sp2_sp3_6 C29 C30 O31 C32 -60.000 20.0 3 +N2W sp2_sp2_4 O33 C32 O31 C30 180.000 5.0 1 +N2W sp2_sp3_7 O33 C32 C34 C06 -60.000 20.0 6 +N2W const_2 C05 C35 C36 O37 180.000 0.0 1 +N2W sp2_sp2_5 C35 C36 O37 C38 180.000 5.0 2 +N2W const_3 O37 C36 C39 O40 0.000 0.0 1 +N2W sp2_sp3_8 H17 C38 O37 C36 -60.000 20.0 3 +N2W const_4 O02 C03 C04 C05 180.000 0.0 1 +N2W const_5 O02 C03 C39 O40 0.000 0.0 1 +N2W sp2_sp2_6 C03 C39 O40 H20 180.000 5.0 2 +N2W sp3_sp3_6 N28 C22 C23 N24 180.000 10.0 3 +N2W sp3_sp3_7 C23 C22 N28 H24 180.000 10.0 3 +N2W sp3_sp3_8 C22 C23 N24 H25 180.000 10.0 3 +N2W const_6 C03 C04 C05 C06 180.000 0.0 1 +N2W const_7 C06 C05 C35 C36 180.000 0.0 1 +N2W sp2_sp3_9 C04 C05 C06 C07 150.000 20.0 6 +N2W sp3_sp3_9 C07 C06 C34 C32 -60.000 10.0 3 +N2W sp2_sp3_10 C08 C07 C06 C05 -60.000 20.0 6 +N2W const_8 C08 C07 C15 C14 0.000 0.0 1 +N2W const_9 C06 C07 C08 C09 180.000 0.0 1 +N2W const_10 C07 C08 C09 O10 180.000 0.0 1 +N2W const_11 O10 C09 C13 O12 0.000 0.0 1 +N2W sp2_sp2_7 C08 C09 O10 C11 180.000 5.0 1 +N2W sp2_sp3_11 O12 C11 O10 C09 -60.000 20.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +N2W chir_1 C06 C07 C05 C34 negative +N2W chir_2 C16 N17 C15 C29 positive +N2W chir_3 C29 C30 C16 C34 positive +N2W chir_4 C34 C32 C29 C06 positive +N2W chir_5 C22 N28 C23 C21 negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +N2W plan-1 C06 0.020 +N2W plan-1 C07 0.020 +N2W plan-1 C08 0.020 +N2W plan-1 C09 0.020 +N2W plan-1 C13 0.020 +N2W plan-1 C14 0.020 +N2W plan-1 C15 0.020 +N2W plan-1 C16 0.020 +N2W plan-1 H5 0.020 +N2W plan-1 H8 0.020 +N2W plan-1 O10 0.020 +N2W plan-1 O12 0.020 +N2W plan-2 C03 0.020 +N2W plan-2 C04 0.020 +N2W plan-2 C05 0.020 +N2W plan-2 C06 0.020 +N2W plan-2 C35 0.020 +N2W plan-2 C36 0.020 +N2W plan-2 C39 0.020 +N2W plan-2 H16 0.020 +N2W plan-2 H4 0.020 +N2W plan-2 O02 0.020 +N2W plan-2 O37 0.020 +N2W plan-2 O40 0.020 +N2W plan-3 C16 0.020 +N2W plan-3 C18 0.020 +N2W plan-3 H9 0.020 +N2W plan-3 N17 0.020 +N2W plan-4 C18 0.020 +N2W plan-4 C20 0.020 +N2W plan-4 N17 0.020 +N2W plan-4 O19 0.020 +N2W plan-5 C32 0.020 +N2W plan-5 C34 0.020 +N2W plan-5 O31 0.020 +N2W plan-5 O33 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +N2W ring-1 C09 NO +N2W ring-1 O10 NO +N2W ring-1 C11 NO +N2W ring-1 O12 NO +N2W ring-1 C13 NO +N2W ring-2 C07 YES +N2W ring-2 C08 YES +N2W ring-2 C09 YES +N2W ring-2 C13 YES +N2W ring-2 C14 YES +N2W ring-2 C15 YES +N2W ring-3 C06 NO +N2W ring-3 C07 NO +N2W ring-3 C15 NO +N2W ring-3 C16 NO +N2W ring-3 C29 NO +N2W ring-3 C34 NO +N2W ring-4 C29 NO +N2W ring-4 C30 NO +N2W ring-4 O31 NO +N2W ring-4 C32 NO +N2W ring-4 C34 NO +N2W ring-5 C03 YES +N2W ring-5 C04 YES +N2W ring-5 C05 YES +N2W ring-5 C35 YES +N2W ring-5 C36 YES +N2W ring-5 C39 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +N2W acedrg 311 'dictionary generator' +N2W 'acedrg_database' 12 'data source' +N2W rdkit 2019.09.1 'Chemoinformatics tool' +N2W servalcat 0.4.93 'optimization tool' +N2W metalCoord 0.1.63 'metal coordination analysis' diff --git a/n/N7H.cif b/n/N7H.cif new file mode 100644 index 000000000..339322974 --- /dev/null +++ b/n/N7H.cif @@ -0,0 +1,613 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +N7H N7H "DELTA-MESO NITROHEME" NON-POLYMER 74 45 . + +data_comp_N7H +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +N7H FE FE FE FE 2.00 110.878 -20.948 52.868 +N7H N1 N1 N N30 2 108.255 -16.872 53.372 +N7H O1 O1 O O 0 107.882 -16.526 54.509 +N7H O2 O2 O O 0 108.095 -16.199 52.335 +N7H NA NA N NRD5 -1 111.307 -18.896 53.227 +N7H NB NB N NRD5 1 108.809 -20.449 52.872 +N7H NC NC N NRD5 -1 110.497 -23.021 52.435 +N7H ND ND N NRD5 1 112.967 -21.483 52.788 +N7H C1A C1A C CR5 0 112.593 -18.459 53.415 +N7H O1A O1A O O 0 115.287 -17.090 51.134 +N7H C1B C1B C CR5 0 108.178 -19.244 53.027 +N7H C1C C1C C CR5 0 109.264 -23.550 52.310 +N7H C1D C1D C CR5 0 113.544 -22.689 52.532 +N7H O1D O1D O O 0 119.339 -21.252 54.736 +N7H C2A C2A C CR5 0 112.577 -17.112 53.730 +N7H O2A O2A O OC -1 116.685 -16.326 52.661 +N7H C2B C2B C CR5 0 106.782 -19.467 52.936 +N7H C2C C2C C CR5 0 109.356 -24.903 51.976 +N7H C2D C2D C CR5 0 114.912 -22.557 52.591 +N7H O2D O2D O OC -1 118.862 -19.098 54.710 +N7H C3A C3A C CR5 0 111.272 -16.709 53.721 +N7H C3B C3B C CR5 0 106.557 -20.843 52.680 +N7H C3C C3C C CR5 0 110.733 -25.230 51.875 +N7H C3D C3D C CR5 0 115.183 -21.254 52.890 +N7H C4A C4A C CR5 0 110.466 -17.826 53.405 +N7H C4B C4B C CR5 0 107.826 -21.421 52.684 +N7H C4C C4C C CR5 0 111.402 -24.049 52.192 +N7H C4D C4D C CR5 0 113.967 -20.603 53.013 +N7H CAA CAA C CH2 0 113.780 -16.243 54.014 +N7H CAB CAB C C1 0 105.282 -21.617 52.527 +N7H CAC CAC C C1 0 111.407 -26.530 51.583 +N7H CAD CAD C CH2 0 116.550 -20.641 53.066 +N7H CBA CBA C CH2 0 114.419 -15.603 52.783 +N7H CBB CBB C C2 0 104.028 -21.414 52.876 +N7H CBC CBC C C2 0 111.017 -27.786 51.592 +N7H CBD CBD C CH2 0 117.050 -20.632 54.508 +N7H CGA CGA C C 0 115.551 -16.402 52.143 +N7H CGD CGD C C 0 118.531 -20.302 54.663 +N7H CHA CHA C C1 0 113.753 -19.253 53.311 +N7H CHB CHB C C 0 108.978 -17.993 53.262 +N7H CHC CHC C C1 0 108.091 -22.805 52.482 +N7H CHD CHD C C1 0 112.800 -23.845 52.258 +N7H CMA CMA C CH3 0 110.855 -15.291 54.025 +N7H CMB CMB C CH3 0 105.673 -18.452 53.016 +N7H CMC CMC C CH3 0 108.205 -25.837 51.718 +N7H CMD CMD C CH3 0 115.948 -23.633 52.382 +N7H HAA HAA H H 0 114.462 -16.770 54.484 +N7H HAAA HAAA H H 0 113.532 -15.529 54.641 +N7H HAB HAB H H 0 105.358 -22.416 52.028 +N7H HAC HAC H H 0 112.303 -26.459 51.295 +N7H HAD HAD H H 0 116.537 -19.717 52.734 +N7H HADA HADA H H 0 117.204 -21.117 52.510 +N7H HBA HBA H H 0 114.769 -14.718 53.036 +N7H HBAA HBAA H H 0 113.720 -15.456 52.104 +N7H HBB HBB H H 0 103.367 -22.038 52.626 +N7H HBBA HBBA H H 0 103.794 -20.668 53.401 +N7H HBC HBC H H 0 111.616 -28.464 51.325 +N7H HBCA HBCA H H 0 110.155 -28.016 51.895 +N7H HBD HBD H H 0 116.882 -21.517 54.907 +N7H HBDA HBDA H H 0 116.526 -19.973 55.020 +N7H HHA HHA H H 0 114.557 -18.789 53.487 +N7H HHC HHC H H 0 107.319 -23.347 52.531 +N7H HHD HHD H H 0 113.314 -24.622 52.105 +N7H HMA HMA H H 0 110.005 -15.095 53.612 +N7H HMAA HMAA H H 0 111.510 -14.666 53.677 +N7H HMAB HMAB H H 0 110.779 -15.174 54.986 +N7H HMB HMB H H 0 104.902 -18.761 52.518 +N7H HMBA HMBA H H 0 105.960 -17.613 52.632 +N7H HMBB HMBB H H 0 105.423 -18.314 53.945 +N7H HMC HMC H H 0 108.476 -26.527 51.092 +N7H HMCA HMCA H H 0 107.459 -25.348 51.335 +N7H HMCB HMCB H H 0 107.926 -26.250 52.551 +N7H HMD HMD H H 0 116.658 -23.302 51.809 +N7H HMDA HMDA H H 0 115.550 -24.410 51.961 +N7H HMDB HMDB H H 0 116.323 -23.892 53.240 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +N7H N1 N(CC[5a]2)(O)2 +N7H O1 O(NCO) +N7H O2 O(NCO) +N7H NA N[5a](C[5a]C[5a]C)2{2|C<4>} +N7H NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +N7H NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +N7H ND N[5a](C[5a]C[5a]C)2{2|C<4>} +N7H C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +N7H O1A O(CCO) +N7H C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]N){2|C<3>} +N7H C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +N7H C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +N7H O1D O(CCO) +N7H C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +N7H O2A O(CCO) +N7H C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +N7H C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +N7H C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +N7H O2D O(CCO) +N7H C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +N7H C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +N7H C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +N7H C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +N7H C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]N){1|C<3>,1|C<4>} +N7H C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +N7H C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +N7H C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +N7H CAA C(C[5a]C[5a]2)(CCHH)(H)2 +N7H CAB C(C[5a]C[5a]2)(CHH)(H) +N7H CAC C(C[5a]C[5a]2)(CHH)(H) +N7H CAD C(C[5a]C[5a]2)(CCHH)(H)2 +N7H CBA C(CC[5a]HH)(COO)(H)2 +N7H CBB C(CC[5a]H)(H)2 +N7H CBC C(CC[5a]H)(H)2 +N7H CBD C(CC[5a]HH)(COO)(H)2 +N7H CGA C(CCHH)(O)2 +N7H CGD C(CCHH)(O)2 +N7H CHA C(C[5a]C[5a]N[5a])2(H) +N7H CHB C(C[5a]C[5a]N[5a])2(NOO) +N7H CHC C(C[5a]C[5a]N[5a])2(H) +N7H CHD C(C[5a]C[5a]N[5a])2(H) +N7H CMA C(C[5a]C[5a]2)(H)3 +N7H CMB C(C[5a]C[5a]2)(H)3 +N7H CMC C(C[5a]C[5a]2)(H)3 +N7H CMD C(C[5a]C[5a]2)(H)3 +N7H HAA H(CC[5a]CH) +N7H HAAA H(CC[5a]CH) +N7H HAB H(CC[5a]C) +N7H HAC H(CC[5a]C) +N7H HAD H(CC[5a]CH) +N7H HADA H(CC[5a]CH) +N7H HBA H(CCCH) +N7H HBAA H(CCCH) +N7H HBB H(CCH) +N7H HBBA H(CCH) +N7H HBC H(CCH) +N7H HBCA H(CCH) +N7H HBD H(CCCH) +N7H HBDA H(CCCH) +N7H HHA H(CC[5a]2) +N7H HHC H(CC[5a]2) +N7H HHD H(CC[5a]2) +N7H HMA H(CC[5a]HH) +N7H HMAA H(CC[5a]HH) +N7H HMAB H(CC[5a]HH) +N7H HMB H(CC[5a]HH) +N7H HMBA H(CC[5a]HH) +N7H HMBB H(CC[5a]HH) +N7H HMC H(CC[5a]HH) +N7H HMCA H(CC[5a]HH) +N7H HMCB H(CC[5a]HH) +N7H HMD H(CC[5a]HH) +N7H HMDA H(CC[5a]HH) +N7H HMDB H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +N7H FE NA SINGLE n 2.04 0.09 2.04 0.09 +N7H FE NB SINGLE n 2.04 0.09 2.04 0.09 +N7H FE NC SINGLE n 2.04 0.09 2.04 0.09 +N7H FE ND SINGLE n 2.04 0.09 2.04 0.09 +N7H N1 O1 DOUBLE n 1.240 0.0200 1.240 0.0200 +N7H N1 O2 DOUBLE n 1.240 0.0200 1.240 0.0200 +N7H N1 CHB SINGLE n 1.338 0.0142 1.338 0.0142 +N7H NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +N7H NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +N7H NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +N7H NB C4B DOUBLE y 1.388 0.0142 1.388 0.0142 +N7H NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +N7H NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +N7H ND C1D DOUBLE y 1.350 0.0200 1.350 0.0200 +N7H ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +N7H C1A C2A DOUBLE y 1.374 0.0147 1.374 0.0147 +N7H C1A CHA SINGLE n 1.393 0.0200 1.393 0.0200 +N7H O1A CGA DOUBLE n 1.249 0.0161 1.249 0.0161 +N7H C1B C2B SINGLE y 1.378 0.0180 1.378 0.0180 +N7H C1B CHB DOUBLE n 1.451 0.0200 1.451 0.0200 +N7H C1C C2C SINGLE y 1.379 0.0175 1.379 0.0175 +N7H C1C CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +N7H C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +N7H C1D CHD SINGLE n 1.393 0.0200 1.393 0.0200 +N7H O1D CGD DOUBLE n 1.249 0.0161 1.249 0.0161 +N7H C2A C3A SINGLE y 1.361 0.0149 1.361 0.0149 +N7H C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +N7H O2A CGA SINGLE n 1.249 0.0161 1.249 0.0161 +N7H C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 +N7H C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +N7H C2C C3C DOUBLE y 1.401 0.0200 1.401 0.0200 +N7H C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +N7H C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +N7H C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +N7H O2D CGD SINGLE n 1.249 0.0161 1.249 0.0161 +N7H C3A C4A DOUBLE y 1.369 0.0200 1.369 0.0200 +N7H C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +N7H C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +N7H C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +N7H C3C C4C SINGLE y 1.388 0.0111 1.388 0.0111 +N7H C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +N7H C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +N7H C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +N7H C4A CHB SINGLE n 1.451 0.0200 1.451 0.0200 +N7H C4B CHC SINGLE n 1.407 0.0200 1.407 0.0200 +N7H C4C CHD DOUBLE n 1.407 0.0200 1.407 0.0200 +N7H C4D CHA DOUBLE n 1.393 0.0200 1.393 0.0200 +N7H CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +N7H CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +N7H CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +N7H CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +N7H CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +N7H CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +N7H CAA HAA SINGLE n 1.092 0.0100 0.983 0.0149 +N7H CAA HAAA SINGLE n 1.092 0.0100 0.983 0.0149 +N7H CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +N7H CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +N7H CAD HAD SINGLE n 1.092 0.0100 0.983 0.0149 +N7H CAD HADA SINGLE n 1.092 0.0100 0.983 0.0149 +N7H CBA HBA SINGLE n 1.092 0.0100 0.985 0.0125 +N7H CBA HBAA SINGLE n 1.092 0.0100 0.985 0.0125 +N7H CBB HBB SINGLE n 1.085 0.0150 0.943 0.0100 +N7H CBB HBBA SINGLE n 1.085 0.0150 0.943 0.0100 +N7H CBC HBC SINGLE n 1.085 0.0150 0.943 0.0100 +N7H CBC HBCA SINGLE n 1.085 0.0150 0.943 0.0100 +N7H CBD HBD SINGLE n 1.092 0.0100 0.985 0.0125 +N7H CBD HBDA SINGLE n 1.092 0.0100 0.985 0.0125 +N7H CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +N7H CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +N7H CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +N7H CMA HMA SINGLE n 1.092 0.0100 0.971 0.0135 +N7H CMA HMAA SINGLE n 1.092 0.0100 0.971 0.0135 +N7H CMA HMAB SINGLE n 1.092 0.0100 0.971 0.0135 +N7H CMB HMB SINGLE n 1.092 0.0100 0.971 0.0135 +N7H CMB HMBA SINGLE n 1.092 0.0100 0.971 0.0135 +N7H CMB HMBB SINGLE n 1.092 0.0100 0.971 0.0135 +N7H CMC HMC SINGLE n 1.092 0.0100 0.971 0.0135 +N7H CMC HMCA SINGLE n 1.092 0.0100 0.971 0.0135 +N7H CMC HMCB SINGLE n 1.092 0.0100 0.971 0.0135 +N7H CMD HMD SINGLE n 1.092 0.0100 0.971 0.0135 +N7H CMD HMDA SINGLE n 1.092 0.0100 0.971 0.0135 +N7H CMD HMDB SINGLE n 1.092 0.0100 0.971 0.0135 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +N7H FE NA C1A 127.3755 5.0 +N7H FE NA C4A 127.3755 5.0 +N7H FE NB C1B 127.1020 5.0 +N7H FE NB C4B 127.1020 5.0 +N7H FE NC C1C 127.1020 5.0 +N7H FE NC C4C 127.1020 5.0 +N7H FE ND C1D 127.3755 5.0 +N7H FE ND C4D 127.3755 5.0 +N7H O1 N1 O2 116.351 3.00 +N7H O1 N1 CHB 109.471 3.00 +N7H O2 N1 CHB 109.471 3.00 +N7H C1A NA C4A 105.249 3.00 +N7H C1B NB C4B 105.796 3.00 +N7H C1C NC C4C 105.796 3.00 +N7H C1D ND C4D 105.249 3.00 +N7H NA C1A C2A 108.743 1.50 +N7H NA C1A CHA 122.751 3.00 +N7H C2A C1A CHA 128.506 3.00 +N7H NB C1B C2B 109.291 1.50 +N7H NB C1B CHB 119.066 3.00 +N7H C2B C1B CHB 131.643 1.50 +N7H NC C1C C2C 109.291 1.50 +N7H NC C1C CHC 122.477 3.00 +N7H C2C C1C CHC 128.232 3.00 +N7H ND C1D C2D 108.743 1.50 +N7H ND C1D CHD 122.751 3.00 +N7H C2D C1D CHD 128.506 3.00 +N7H C1A C2A C3A 108.632 3.00 +N7H C1A C2A CAA 125.377 3.00 +N7H C3A C2A CAA 125.990 1.50 +N7H C1B C2B C3B 108.186 3.00 +N7H C1B C2B CMB 126.778 1.50 +N7H C3B C2B CMB 125.036 3.00 +N7H C1C C2C C3C 108.186 3.00 +N7H C1C C2C CMC 126.778 1.50 +N7H C3C C2C CMC 125.036 3.00 +N7H C1D C2D C3D 108.632 3.00 +N7H C1D C2D CMD 126.624 1.50 +N7H C3D C2D CMD 124.744 3.00 +N7H C2A C3A C4A 108.632 3.00 +N7H C2A C3A CMA 124.744 3.00 +N7H C4A C3A CMA 126.624 1.50 +N7H C2B C3B C4B 107.432 3.00 +N7H C2B C3B CAB 125.770 3.00 +N7H C4B C3B CAB 126.798 3.00 +N7H C2C C3C C4C 107.432 3.00 +N7H C2C C3C CAC 125.770 3.00 +N7H C4C C3C CAC 126.798 3.00 +N7H C2D C3D C4D 108.632 3.00 +N7H C2D C3D CAD 125.990 1.50 +N7H C4D C3D CAD 125.377 3.00 +N7H NA C4A C3A 108.743 1.50 +N7H NA C4A CHB 119.340 3.00 +N7H C3A C4A CHB 131.917 1.50 +N7H NB C4B C3B 109.294 2.29 +N7H NB C4B CHC 121.757 3.00 +N7H C3B C4B CHC 128.949 3.00 +N7H NC C4C C3C 109.294 2.29 +N7H NC C4C CHD 121.757 3.00 +N7H C3C C4C CHD 128.949 3.00 +N7H ND C4D C3D 108.743 1.50 +N7H ND C4D CHA 122.751 3.00 +N7H C3D C4D CHA 128.506 3.00 +N7H C2A CAA CBA 113.932 3.00 +N7H C2A CAA HAA 109.001 1.50 +N7H C2A CAA HAAA 109.001 1.50 +N7H CBA CAA HAA 108.631 1.50 +N7H CBA CAA HAAA 108.631 1.50 +N7H HAA CAA HAAA 107.419 2.31 +N7H C3B CAB CBB 127.109 3.00 +N7H C3B CAB HAB 116.019 1.61 +N7H CBB CAB HAB 116.872 2.59 +N7H C3C CAC CBC 127.109 3.00 +N7H C3C CAC HAC 116.019 1.61 +N7H CBC CAC HAC 116.872 2.59 +N7H C3D CAD CBD 113.932 3.00 +N7H C3D CAD HAD 109.001 1.50 +N7H C3D CAD HADA 109.001 1.50 +N7H CBD CAD HAD 108.631 1.50 +N7H CBD CAD HADA 108.631 1.50 +N7H HAD CAD HADA 107.419 2.31 +N7H CAA CBA CGA 114.716 3.00 +N7H CAA CBA HBA 108.790 1.50 +N7H CAA CBA HBAA 108.790 1.50 +N7H CGA CBA HBA 108.586 1.50 +N7H CGA CBA HBAA 108.586 1.50 +N7H HBA CBA HBAA 107.505 1.50 +N7H CAB CBB HBB 119.970 1.50 +N7H CAB CBB HBBA 119.970 1.50 +N7H HBB CBB HBBA 120.061 1.50 +N7H CAC CBC HBC 119.970 1.50 +N7H CAC CBC HBCA 119.970 1.50 +N7H HBC CBC HBCA 120.061 1.50 +N7H CAD CBD CGD 114.716 3.00 +N7H CAD CBD HBD 108.790 1.50 +N7H CAD CBD HBDA 108.790 1.50 +N7H CGD CBD HBD 108.586 1.50 +N7H CGD CBD HBDA 108.586 1.50 +N7H HBD CBD HBDA 107.505 1.50 +N7H O1A CGA O2A 124.063 1.82 +N7H O1A CGA CBA 117.968 3.00 +N7H O2A CGA CBA 117.968 3.00 +N7H O1D CGD O2D 124.063 1.82 +N7H O1D CGD CBD 117.968 3.00 +N7H O2D CGD CBD 117.968 3.00 +N7H C1A CHA C4D 124.237 3.00 +N7H C1A CHA HHA 117.882 3.00 +N7H C4D CHA HHA 117.882 3.00 +N7H N1 CHB C1B 120.290 3.00 +N7H N1 CHB C4A 120.290 3.00 +N7H C1B CHB C4A 119.419 3.00 +N7H C1C CHC C4B 124.237 3.00 +N7H C1C CHC HHC 117.882 3.00 +N7H C4B CHC HHC 117.882 3.00 +N7H C1D CHD C4C 124.237 3.00 +N7H C1D CHD HHD 117.882 3.00 +N7H C4C CHD HHD 117.882 3.00 +N7H C3A CMA HMA 109.572 1.50 +N7H C3A CMA HMAA 109.572 1.50 +N7H C3A CMA HMAB 109.572 1.50 +N7H HMA CMA HMAA 109.322 1.87 +N7H HMA CMA HMAB 109.322 1.87 +N7H HMAA CMA HMAB 109.322 1.87 +N7H C2B CMB HMB 109.572 1.50 +N7H C2B CMB HMBA 109.572 1.50 +N7H C2B CMB HMBB 109.572 1.50 +N7H HMB CMB HMBA 109.322 1.87 +N7H HMB CMB HMBB 109.322 1.87 +N7H HMBA CMB HMBB 109.322 1.87 +N7H C2C CMC HMC 109.572 1.50 +N7H C2C CMC HMCA 109.572 1.50 +N7H C2C CMC HMCB 109.572 1.50 +N7H HMC CMC HMCA 109.322 1.87 +N7H HMC CMC HMCB 109.322 1.87 +N7H HMCA CMC HMCB 109.322 1.87 +N7H C2D CMD HMD 109.572 1.50 +N7H C2D CMD HMDA 109.572 1.50 +N7H C2D CMD HMDB 109.572 1.50 +N7H HMD CMD HMDA 109.322 1.87 +N7H HMD CMD HMDB 109.322 1.87 +N7H HMDA CMD HMDB 109.322 1.87 +N7H NC FE NB 89.77 6.92 +N7H NC FE ND 89.77 6.92 +N7H NC FE NA 172.48 12.51 +N7H NB FE ND 172.48 12.51 +N7H NB FE NA 89.77 6.92 +N7H ND FE NA 89.77 6.92 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +N7H sp2_sp3_1 C1B CHB N1 O1 0.000 20.0 6 +N7H const_0 CHC C1C C2C CMC 0.000 0.0 1 +N7H sp2_sp2_1 NC C1C CHC C4B 0.000 5.0 2 +N7H const_1 CHD C1D C2D CMD 0.000 0.0 1 +N7H sp2_sp2_2 ND C1D CHD C4C 0.000 5.0 2 +N7H const_2 CAA C2A C3A CMA 0.000 0.0 1 +N7H sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 +N7H const_3 CMB C2B C3B CAB 0.000 0.0 1 +N7H sp2_sp3_3 C1B C2B CMB HMB 150.000 20.0 6 +N7H const_4 CMC C2C C3C CAC 0.000 0.0 1 +N7H sp2_sp3_4 C1C C2C CMC HMC 150.000 20.0 6 +N7H const_5 CMD C2D C3D CAD 0.000 0.0 1 +N7H sp2_sp3_5 C1D C2D CMD HMD 150.000 20.0 6 +N7H const_6 CMA C3A C4A CHB 0.000 0.0 1 +N7H sp2_sp3_6 C2A C3A CMA HMA 150.000 20.0 6 +N7H const_7 CAB C3B C4B CHC 0.000 0.0 1 +N7H sp2_sp2_3 C2B C3B CAB CBB 180.000 5.0 2 +N7H const_8 CAC C3C C4C CHD 0.000 0.0 1 +N7H sp2_sp2_4 C2C C3C CAC CBC 180.000 5.0 2 +N7H const_9 CAD C3D C4D CHA 0.000 0.0 1 +N7H sp2_sp3_7 C2D C3D CAD CBD -90.000 20.0 6 +N7H sp2_sp2_5 NA C4A CHB N1 0.000 5.0 2 +N7H sp2_sp2_6 NB C4B CHC C1C 0.000 5.0 2 +N7H sp2_sp2_7 NC C4C CHD C1D 0.000 5.0 2 +N7H sp2_sp2_8 ND C4D CHA C1A 0.000 5.0 2 +N7H sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +N7H sp2_sp2_9 C3B CAB CBB HBB 180.000 5.0 2 +N7H sp2_sp2_10 C3C CAC CBC HBC 180.000 5.0 2 +N7H sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +N7H sp2_sp3_8 O1A CGA CBA CAA 120.000 20.0 6 +N7H sp2_sp3_9 O1D CGD CBD CAD 120.000 20.0 6 +N7H const_10 CHB C4A NA C1A 180.000 0.0 1 +N7H const_11 CHA C1A NA C4A 180.000 0.0 1 +N7H const_12 CHC C4B NB C1B 180.000 0.0 1 +N7H const_13 CHB C1B NB C4B 180.000 0.0 1 +N7H const_14 CHC C1C NC C4C 180.000 0.0 1 +N7H const_15 CHD C4C NC C1C 180.000 0.0 1 +N7H const_16 CHD C1D ND C4D 180.000 0.0 1 +N7H const_17 CHA C4D ND C1D 180.000 0.0 1 +N7H const_18 CHA C1A C2A CAA 0.000 0.0 1 +N7H sp2_sp2_11 NA C1A CHA C4D 0.000 5.0 2 +N7H const_19 CHB C1B C2B CMB 0.000 0.0 1 +N7H sp2_sp2_12 NB C1B CHB N1 0.000 5.0 2 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +N7H plan-15 FE 0.060 +N7H plan-15 NA 0.060 +N7H plan-15 C1A 0.060 +N7H plan-15 C4A 0.060 +N7H plan-16 FE 0.060 +N7H plan-16 NB 0.060 +N7H plan-16 C1B 0.060 +N7H plan-16 C4B 0.060 +N7H plan-17 FE 0.060 +N7H plan-17 NC 0.060 +N7H plan-17 C1C 0.060 +N7H plan-17 C4C 0.060 +N7H plan-18 FE 0.060 +N7H plan-18 ND 0.060 +N7H plan-18 C1D 0.060 +N7H plan-18 C4D 0.060 +N7H plan-1 C1C 0.020 +N7H plan-1 C2C 0.020 +N7H plan-1 C3C 0.020 +N7H plan-1 C4C 0.020 +N7H plan-1 CAC 0.020 +N7H plan-1 CHC 0.020 +N7H plan-1 CHD 0.020 +N7H plan-1 CMC 0.020 +N7H plan-1 NC 0.020 +N7H plan-2 C1D 0.020 +N7H plan-2 C2D 0.020 +N7H plan-2 C3D 0.020 +N7H plan-2 C4D 0.020 +N7H plan-2 CAD 0.020 +N7H plan-2 CHA 0.020 +N7H plan-2 CHD 0.020 +N7H plan-2 CMD 0.020 +N7H plan-2 ND 0.020 +N7H plan-3 C1A 0.020 +N7H plan-3 C2A 0.020 +N7H plan-3 C3A 0.020 +N7H plan-3 C4A 0.020 +N7H plan-3 CAA 0.020 +N7H plan-3 CHA 0.020 +N7H plan-3 CHB 0.020 +N7H plan-3 CMA 0.020 +N7H plan-3 NA 0.020 +N7H plan-4 C1B 0.020 +N7H plan-4 C2B 0.020 +N7H plan-4 C3B 0.020 +N7H plan-4 C4B 0.020 +N7H plan-4 CAB 0.020 +N7H plan-4 CHB 0.020 +N7H plan-4 CHC 0.020 +N7H plan-4 CMB 0.020 +N7H plan-4 NB 0.020 +N7H plan-5 C3B 0.020 +N7H plan-5 CAB 0.020 +N7H plan-5 CBB 0.020 +N7H plan-5 HAB 0.020 +N7H plan-6 C3C 0.020 +N7H plan-6 CAC 0.020 +N7H plan-6 CBC 0.020 +N7H plan-6 HAC 0.020 +N7H plan-7 CAB 0.020 +N7H plan-7 CBB 0.020 +N7H plan-7 HBB 0.020 +N7H plan-7 HBBA 0.020 +N7H plan-8 CAC 0.020 +N7H plan-8 CBC 0.020 +N7H plan-8 HBC 0.020 +N7H plan-8 HBCA 0.020 +N7H plan-9 CBA 0.020 +N7H plan-9 CGA 0.020 +N7H plan-9 O1A 0.020 +N7H plan-9 O2A 0.020 +N7H plan-10 CBD 0.020 +N7H plan-10 CGD 0.020 +N7H plan-10 O1D 0.020 +N7H plan-10 O2D 0.020 +N7H plan-11 C1A 0.020 +N7H plan-11 C4D 0.020 +N7H plan-11 CHA 0.020 +N7H plan-11 HHA 0.020 +N7H plan-12 C1B 0.020 +N7H plan-12 C4A 0.020 +N7H plan-12 CHB 0.020 +N7H plan-12 N1 0.020 +N7H plan-13 C1C 0.020 +N7H plan-13 C4B 0.020 +N7H plan-13 CHC 0.020 +N7H plan-13 HHC 0.020 +N7H plan-14 C1D 0.020 +N7H plan-14 C4C 0.020 +N7H plan-14 CHD 0.020 +N7H plan-14 HHD 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +N7H ring-1 NC YES +N7H ring-1 C1C YES +N7H ring-1 C2C YES +N7H ring-1 C3C YES +N7H ring-1 C4C YES +N7H ring-2 ND YES +N7H ring-2 C1D YES +N7H ring-2 C2D YES +N7H ring-2 C3D YES +N7H ring-2 C4D YES +N7H ring-3 NA YES +N7H ring-3 C1A YES +N7H ring-3 C2A YES +N7H ring-3 C3A YES +N7H ring-3 C4A YES +N7H ring-4 NB YES +N7H ring-4 C1B YES +N7H ring-4 C2B YES +N7H ring-4 C3B YES +N7H ring-4 C4B YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +N7H acedrg 311 'dictionary generator' +N7H 'acedrg_database' 12 'data source' +N7H rdkit 2019.09.1 'Chemoinformatics tool' +N7H servalcat 0.4.93 'optimization tool' +N7H metalCoord 0.1.63 'metal coordination analysis' diff --git a/n/NCO.cif b/n/NCO.cif index 77b436849..d33fb4288 100644 --- a/n/NCO.cif +++ b/n/NCO.cif @@ -7,43 +7,44 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NCO NCO 'COBALT HEXAMMINE(III) ' NON-POLYMER 25 7 . +NCO NCO "COBALT HEXAMMINE(III)" NON-POLYMER 24 6 . data_comp_NCO loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NCO N6 N NT3 0.000 0.000 0.000 0.000 -NCO HN61 H H 0.000 0.505 -0.041 -0.872 -NCO HN62 H H 0.000 0.060 0.933 0.380 -NCO HN63 H H 0.000 0.403 -0.655 0.654 -NCO CO CO CO 3.000 -1.736 -0.425 -0.286 -NCO N5 N NT3 0.000 -2.190 1.320 -0.120 -NCO HN53 H H 0.000 -2.831 1.571 -0.858 -NCO HN52 H H 0.000 -1.361 1.891 -0.186 -NCO HN51 H H 0.000 -2.631 1.468 0.775 -NCO N2 N NT3 0.000 -1.973 -0.656 1.493 -NCO HN23 H H 0.000 -1.551 -1.526 1.779 -NCO HN22 H H 0.000 -2.960 -0.677 1.701 -NCO HN21 H H 0.000 -1.541 0.108 1.992 -NCO N3 N NT3 0.000 -1.281 -2.170 -0.452 -NCO HN33 H H 0.000 -0.463 -2.250 -1.037 -NCO HN32 H H 0.000 -2.046 -2.677 -0.870 -NCO HN31 H H 0.000 -1.081 -2.553 0.460 -NCO N4 N NT3 0.000 -3.471 -0.850 -0.573 -NCO HN43 H H 0.000 -3.735 -0.574 -1.507 -NCO HN42 H H 0.000 -4.052 -0.366 0.097 -NCO HN41 H H 0.000 -3.595 -1.846 -0.469 -NCO N1 N NT3 0.000 -1.498 -0.194 -2.065 -NCO HN13 H H 0.000 -1.460 -1.095 -2.519 -NCO HN12 H H 0.000 -0.635 0.302 -2.229 -NCO HN11 H H 0.000 -2.268 0.339 -2.441 +NCO CO CO CO CO 0.00 12.754 0.103 16.350 +NCO N1 N1 N N33 1 13.447 -1.140 15.005 +NCO N2 N2 N N33 1 12.200 1.400 17.709 +NCO N3 N3 N N33 1 12.927 1.621 15.127 +NCO N4 N4 N N33 1 14.599 0.259 16.982 +NCO N5 N5 N N33 1 12.424 -1.336 17.633 +NCO N6 N6 N N33 1 10.942 -0.197 15.672 +NCO HN11 HN11 H H 0 12.799 -1.414 14.447 +NCO HN12 HN12 H H 0 13.808 -1.868 15.386 +NCO HN13 HN13 H H 0 14.089 -0.753 14.510 +NCO HN21 HN21 H H 0 11.361 1.694 17.588 +NCO HN22 HN22 H H 0 12.741 2.116 17.691 +NCO HN23 HN23 H H 0 12.249 1.041 18.530 +NCO HN31 HN31 H H 0 12.169 2.102 15.130 +NCO HN32 HN32 H H 0 13.076 1.356 14.283 +NCO HN33 HN33 H H 0 13.596 2.169 15.368 +NCO HN41 HN41 H H 0 14.640 0.686 17.771 +NCO HN42 HN42 H H 0 15.114 0.708 16.399 +NCO HN43 HN43 H H 0 14.962 -0.555 17.092 +NCO HN51 HN51 H H 0 11.634 -1.211 18.042 +NCO HN52 HN52 H H 0 13.059 -1.359 18.267 +NCO HN53 HN53 H H 0 12.399 -2.142 17.238 +NCO HN61 HN61 H H 0 10.310 0.189 16.177 +NCO HN62 HN62 H H 0 10.765 -1.077 15.644 +NCO HN63 HN63 H H 0 10.861 0.125 14.837 loop_ _chem_comp_tree.comp_id @@ -51,65 +52,95 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -NCO N6 n/a CO START -NCO HN61 N6 . . -NCO HN62 N6 . . -NCO HN63 N6 . . -NCO CO N6 N1 . -NCO N5 CO HN51 . -NCO HN53 N5 . . -NCO HN52 N5 . . -NCO HN51 N5 . . -NCO N2 CO HN21 . -NCO HN23 N2 . . -NCO HN22 N2 . . -NCO HN21 N2 . . -NCO N3 CO HN31 . -NCO HN33 N3 . . -NCO HN32 N3 . . -NCO HN31 N3 . . -NCO N4 CO HN41 . -NCO HN43 N4 . . -NCO HN42 N4 . . -NCO HN41 N4 . . -NCO N1 CO HN11 . -NCO HN13 N1 . . -NCO HN12 N1 . . -NCO HN11 N1 . END +NCO N6 n/a CO START +NCO HN61 N6 . . +NCO HN62 N6 . . +NCO HN63 N6 . . +NCO CO N6 N1 . +NCO N5 CO HN51 . +NCO HN53 N5 . . +NCO HN52 N5 . . +NCO HN51 N5 . . +NCO N2 CO HN21 . +NCO HN23 N2 . . +NCO HN22 N2 . . +NCO HN21 N2 . . +NCO N3 CO HN31 . +NCO HN33 N3 . . +NCO HN32 N3 . . +NCO HN31 N3 . . +NCO N4 CO HN41 . +NCO HN43 N4 . . +NCO HN42 N4 . . +NCO HN41 N4 . . +NCO N1 CO HN11 . +NCO HN13 N1 . . +NCO HN12 N1 . . +NCO HN11 N1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NCO N1 N(H)3 +NCO N2 N(H)3 +NCO N3 N(H)3 +NCO N4 N(H)3 +NCO N5 N(H)3 +NCO N6 N(H)3 +NCO HN11 H(NHH) +NCO HN12 H(NHH) +NCO HN13 H(NHH) +NCO HN21 H(NHH) +NCO HN22 H(NHH) +NCO HN23 H(NHH) +NCO HN31 H(NHH) +NCO HN32 H(NHH) +NCO HN33 H(NHH) +NCO HN41 H(NHH) +NCO HN42 H(NHH) +NCO HN43 H(NHH) +NCO HN51 H(NHH) +NCO HN52 H(NHH) +NCO HN53 H(NHH) +NCO HN61 H(NHH) +NCO HN62 H(NHH) +NCO HN63 H(NHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NCO N1 CO single 1.980 0.020 1.980 0.020 -NCO N2 CO single 1.980 0.020 1.980 0.020 -NCO N3 CO single 1.980 0.020 1.980 0.020 -NCO N4 CO single 1.980 0.020 1.980 0.020 -NCO N5 CO single 1.980 0.020 1.980 0.020 -NCO CO N6 single 1.980 0.020 1.980 0.020 -NCO HN11 N1 single 1.036 0.016 0.914 0.007 -NCO HN12 N1 single 1.036 0.016 0.914 0.007 -NCO HN13 N1 single 1.036 0.016 0.914 0.007 -NCO HN21 N2 single 1.036 0.016 0.914 0.007 -NCO HN22 N2 single 1.036 0.016 0.914 0.007 -NCO HN23 N2 single 1.036 0.016 0.914 0.007 -NCO HN31 N3 single 1.036 0.016 0.914 0.007 -NCO HN32 N3 single 1.036 0.016 0.914 0.007 -NCO HN33 N3 single 1.036 0.016 0.914 0.007 -NCO HN41 N4 single 1.036 0.016 0.914 0.007 -NCO HN42 N4 single 1.036 0.016 0.914 0.007 -NCO HN43 N4 single 1.036 0.016 0.914 0.007 -NCO HN51 N5 single 1.036 0.016 0.914 0.007 -NCO HN52 N5 single 1.036 0.016 0.914 0.007 -NCO HN53 N5 single 1.036 0.016 0.914 0.007 -NCO HN61 N6 single 1.036 0.016 0.914 0.007 -NCO HN62 N6 single 1.036 0.016 0.914 0.007 -NCO HN63 N6 single 1.036 0.016 0.914 0.007 +NCO CO N1 SINGLE n 1.95 0.03 1.95 0.03 +NCO CO N2 SINGLE n 1.95 0.03 1.95 0.03 +NCO CO N3 SINGLE n 1.95 0.03 1.95 0.03 +NCO CO N4 SINGLE n 1.95 0.03 1.95 0.03 +NCO CO N5 SINGLE n 1.95 0.03 1.95 0.03 +NCO CO N6 SINGLE n 1.95 0.03 1.95 0.03 +NCO N1 HN11 SINGLE n 1.018 0.0520 0.898 0.0200 +NCO N1 HN12 SINGLE n 1.018 0.0520 0.898 0.0200 +NCO N1 HN13 SINGLE n 1.018 0.0520 0.898 0.0200 +NCO N2 HN21 SINGLE n 1.018 0.0520 0.898 0.0200 +NCO N2 HN22 SINGLE n 1.018 0.0520 0.898 0.0200 +NCO N2 HN23 SINGLE n 1.018 0.0520 0.898 0.0200 +NCO N3 HN31 SINGLE n 1.018 0.0520 0.898 0.0200 +NCO N3 HN32 SINGLE n 1.018 0.0520 0.898 0.0200 +NCO N3 HN33 SINGLE n 1.018 0.0520 0.898 0.0200 +NCO N4 HN41 SINGLE n 1.018 0.0520 0.898 0.0200 +NCO N4 HN42 SINGLE n 1.018 0.0520 0.898 0.0200 +NCO N4 HN43 SINGLE n 1.018 0.0520 0.898 0.0200 +NCO N5 HN51 SINGLE n 1.018 0.0520 0.898 0.0200 +NCO N5 HN52 SINGLE n 1.018 0.0520 0.898 0.0200 +NCO N5 HN53 SINGLE n 1.018 0.0520 0.898 0.0200 +NCO N6 HN61 SINGLE n 1.018 0.0520 0.898 0.0200 +NCO N6 HN62 SINGLE n 1.018 0.0520 0.898 0.0200 +NCO N6 HN63 SINGLE n 1.018 0.0520 0.898 0.0200 loop_ _chem_comp_angle.comp_id @@ -118,86 +149,65 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NCO HN61 N6 HN62 109.470 3.000 -NCO HN61 N6 HN63 109.470 3.000 -NCO HN62 N6 HN63 109.470 3.000 -NCO HN61 N6 CO 109.500 3.000 -NCO HN62 N6 CO 109.500 3.000 -NCO HN63 N6 CO 109.500 3.000 -NCO N6 CO N5 90.000 3.000 -NCO N6 CO N2 90.000 3.000 -NCO N6 CO N3 90.000 3.000 -NCO N6 CO N4 180.000 3.000 -NCO N6 CO N1 90.000 3.000 -NCO N5 CO N2 90.000 3.000 -NCO N5 CO N3 180.000 3.000 -NCO N2 CO N3 90.000 3.000 -NCO N5 CO N4 90.000 3.000 -NCO N2 CO N4 90.000 3.000 -NCO N3 CO N4 90.000 3.000 -NCO N5 CO N1 90.000 3.000 -NCO N2 CO N1 180.000 3.000 -NCO N3 CO N1 90.000 3.000 -NCO N4 CO N1 90.000 3.000 -NCO CO N5 HN53 109.500 3.000 -NCO CO N5 HN52 109.500 3.000 -NCO CO N5 HN51 109.500 3.000 -NCO HN53 N5 HN52 109.470 3.000 -NCO HN53 N5 HN51 109.470 3.000 -NCO HN52 N5 HN51 109.470 3.000 -NCO CO N2 HN23 109.500 3.000 -NCO CO N2 HN22 109.500 3.000 -NCO CO N2 HN21 109.500 3.000 -NCO HN23 N2 HN22 109.470 3.000 -NCO HN23 N2 HN21 109.470 3.000 -NCO HN22 N2 HN21 109.470 3.000 -NCO CO N3 HN33 109.500 3.000 -NCO CO N3 HN32 109.500 3.000 -NCO CO N3 HN31 109.500 3.000 -NCO HN33 N3 HN32 109.470 3.000 -NCO HN33 N3 HN31 109.470 3.000 -NCO HN32 N3 HN31 109.470 3.000 -NCO CO N4 HN43 109.500 3.000 -NCO CO N4 HN42 109.500 3.000 -NCO CO N4 HN41 109.500 3.000 -NCO HN43 N4 HN42 109.470 3.000 -NCO HN43 N4 HN41 109.470 3.000 -NCO HN42 N4 HN41 109.470 3.000 -NCO CO N1 HN13 109.500 3.000 -NCO CO N1 HN12 109.500 3.000 -NCO CO N1 HN11 109.500 3.000 -NCO HN13 N1 HN12 109.470 3.000 -NCO HN13 N1 HN11 109.470 3.000 -NCO HN12 N1 HN11 109.470 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -NCO var_1 HN61 N6 CO N5 0.000 20.000 1 -NCO var_2 HN53 N5 CO N6 0.000 20.000 1 -NCO var_3 HN23 N2 CO N6 0.000 20.000 1 -NCO var_4 HN33 N3 CO N6 0.000 20.000 1 -NCO var_5 HN43 N4 CO N5 0.000 20.000 1 -NCO var_6 HN13 N1 CO N6 0.000 20.000 1 +NCO CO N1 HN11 109.47 5.0 +NCO CO N1 HN12 109.47 5.0 +NCO CO N1 HN13 109.47 5.0 +NCO CO N2 HN21 109.47 5.0 +NCO CO N2 HN22 109.47 5.0 +NCO CO N2 HN23 109.47 5.0 +NCO CO N3 HN31 109.47 5.0 +NCO CO N3 HN32 109.47 5.0 +NCO CO N3 HN33 109.47 5.0 +NCO CO N4 HN41 109.47 5.0 +NCO CO N4 HN42 109.47 5.0 +NCO CO N4 HN43 109.47 5.0 +NCO CO N5 HN51 109.47 5.0 +NCO CO N5 HN52 109.47 5.0 +NCO CO N5 HN53 109.47 5.0 +NCO CO N6 HN61 109.47 5.0 +NCO CO N6 HN62 109.47 5.0 +NCO CO N6 HN63 109.47 5.0 +NCO HN11 N1 HN12 107.512 3.00 +NCO HN11 N1 HN13 107.512 3.00 +NCO HN12 N1 HN13 107.512 3.00 +NCO HN21 N2 HN22 107.512 3.00 +NCO HN21 N2 HN23 107.512 3.00 +NCO HN22 N2 HN23 107.512 3.00 +NCO HN31 N3 HN32 107.512 3.00 +NCO HN31 N3 HN33 107.512 3.00 +NCO HN32 N3 HN33 107.512 3.00 +NCO HN41 N4 HN42 107.512 3.00 +NCO HN41 N4 HN43 107.512 3.00 +NCO HN42 N4 HN43 107.512 3.00 +NCO HN51 N5 HN52 107.512 3.00 +NCO HN51 N5 HN53 107.512 3.00 +NCO HN52 N5 HN53 107.512 3.00 +NCO HN61 N6 HN62 107.512 3.00 +NCO HN61 N6 HN63 107.512 3.00 +NCO HN62 N6 HN63 107.512 3.00 +NCO N2 CO N3 90.11 5.31 +NCO N2 CO N4 90.11 5.31 +NCO N2 CO N6 90.11 5.31 +NCO N2 CO N1 180.0 8.2 +NCO N2 CO N5 90.11 5.31 +NCO N3 CO N4 90.11 5.31 +NCO N3 CO N6 90.11 5.31 +NCO N3 CO N1 90.11 5.31 +NCO N3 CO N5 180.0 8.2 +NCO N4 CO N6 180.0 8.2 +NCO N4 CO N1 90.11 5.31 +NCO N4 CO N5 90.11 5.31 +NCO N6 CO N1 90.11 5.31 +NCO N6 CO N5 90.11 5.31 +NCO N1 CO N5 90.11 5.31 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -NCO chir_01 CO N6 N4 N5 cross4 N2 N3 N1 . . +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NCO acedrg 311 'dictionary generator' +NCO 'acedrg_database' 12 'data source' +NCO rdkit 2019.09.1 'Chemoinformatics tool' +NCO servalcat 0.4.93 'optimization tool' +NCO metalCoord 0.1.63 'metal coordination analysis' diff --git a/n/NFC.cif b/n/NFC.cif index 8935b4dd8..8a54e6ffd 100644 --- a/n/NFC.cif +++ b/n/NFC.cif @@ -7,30 +7,29 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NFC NFC 'NI-FE ACTIVE CENTER A-FORM ' NON-POLYMER 12 10 . +NFC NFC "NI-FE ACTIVE CENTER A-FORM" NON-POLYMER 8 8 . data_comp_NFC loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NFC O5 O O 0.000 0.000 0.000 0.000 -NFC O4 O O 0.000 -0.925 -0.307 -0.239 -NFC NI NI NI 0.000 -1.322 -0.930 -2.101 -NFC FE FE FE 0.000 -2.364 -0.289 1.133 -NFC C3 C C1 0.000 -3.768 -0.272 2.472 -NFC H3 H H 0.000 -4.254 -1.191 2.754 -NFC O3 O O 0.000 -4.096 0.768 2.990 -NFC C2 C CSP 0.000 -3.579 0.508 -0.152 -NFC N2 N NS 0.000 -4.291 0.974 -0.902 -NFC C1 C C1 0.000 -1.149 -1.086 2.418 -NFC H1 H H 0.000 -0.524 -1.914 2.127 -NFC O1 O O 0.000 -1.092 -0.654 3.544 +NFC NI NI NI NI 0.00 57.204 46.219 85.600 +NFC FE FE FE FE 5.00 55.864 49.079 86.017 +NFC C3 C3 C C -2 56.806 50.876 86.082 +NFC C2 C2 C C -1 53.939 49.615 86.373 +NFC O3 O3 O O 0 57.371 51.956 86.121 +NFC N2 N2 N NSP 0 52.754 49.945 86.593 +NFC O1 O1 O O 0 56.721 47.793 88.876 +NFC C1 C1 C C -2 56.400 48.276 87.803 +NFC O4 O4 O O 0 55.552 47.106 85.912 +NFC O5 O5 O O 0 54.620 46.813 84.805 loop_ _chem_comp_tree.comp_id @@ -39,38 +38,50 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type NFC O5 n/a O4 START -NFC O4 O5 FE . -NFC NI O4 . . -NFC FE O4 C1 . -NFC C3 FE O3 . -NFC H3 C3 . . -NFC O3 C3 . . -NFC C2 FE N2 . -NFC N2 C2 . . -NFC C1 FE O1 . -NFC H1 C1 . . -NFC O1 C1 . END +NFC O4 O5 FE . +NFC NI O4 . . +NFC FE O4 C1 . +NFC C3 FE O3 . +NFC H3 C3 . . +NFC O3 C3 . . +NFC C2 FE N2 . +NFC N2 C2 . . +NFC C1 FE O1 . +NFC H1 C1 . . +NFC O1 C1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NFC C3 C(O) +NFC C2 C(N) +NFC O3 O(C) +NFC N2 N(C) +NFC O1 O(C) +NFC C1 C(O) +NFC O4 O(O) +NFC O5 O(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NFC NI O4 single 1.940 0.020 1.940 0.020 -NFC C3 FE single 1.900 0.020 1.900 0.020 -NFC C2 FE single 1.825 0.020 1.825 0.020 -NFC C1 FE single 1.900 0.020 1.900 0.020 -NFC FE O4 single 2.040 0.020 2.040 0.020 -NFC O3 C3 double 1.220 0.020 1.220 0.020 -NFC H3 C3 single 1.082 0.013 0.975 0.010 -NFC N2 C2 triple 1.158 0.020 1.158 0.020 -NFC O1 C1 double 1.220 0.020 1.220 0.020 -NFC H1 C1 single 1.082 0.013 0.975 0.010 -NFC O4 O5 double 1.080 0.020 1.080 0.020 +NFC NI O4 SINGLE n 1.9 0.2 1.9 0.2 +NFC FE C3 SINGLE n 2.03 0.06 2.03 0.06 +NFC FE C2 SINGLE n 2.03 0.06 2.03 0.06 +NFC FE C1 SINGLE n 2.03 0.06 2.03 0.06 +NFC FE O4 SINGLE n 2.000 0.04 2.000 0.04 +NFC C3 O3 DOUBLE n 1.220 0.0200 1.220 0.0200 +NFC C2 N2 TRIPLE n 1.250 0.0200 1.250 0.0200 +NFC O1 C1 DOUBLE n 1.220 0.0200 1.220 0.0200 +NFC O4 O5 DOUBLE n 1.477 0.0200 1.477 0.0200 loop_ _chem_comp_angle.comp_id @@ -79,58 +90,23 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NFC O5 O4 NI 120.000 3.000 -NFC O5 O4 FE 120.000 3.000 -NFC NI O4 FE 120.000 3.000 -NFC O4 FE C3 180.000 3.000 -NFC O4 FE C2 90.000 3.000 -NFC O4 FE C1 90.000 3.000 -NFC C3 FE C2 90.000 3.000 -NFC C3 FE C1 90.000 3.000 -NFC C2 FE C1 180.000 3.000 -NFC FE C3 H3 120.000 3.000 -NFC FE C3 O3 120.000 3.000 -NFC H3 C3 O3 123.000 3.000 -NFC FE C2 N2 180.000 3.000 -NFC FE C1 H1 120.000 3.000 -NFC FE C1 O1 120.000 3.000 -NFC H1 C1 O1 123.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -NFC var_1 O5 O4 FE C2 0.000 20.000 1 -NFC var_2 H3 C3 FE C2 0.000 20.000 1 -NFC var_3 N2 C2 FE O4 180.000 20.000 1 -NFC var_4 H1 C1 FE O4 0.000 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -NFC chir_01 FE O4 C3 C2 cross2 +NFC NI O4 FE 109.47 5.0 +NFC NI O4 O5 109.47 5.0 +NFC FE C3 O3 180.00 5.0 +NFC FE C2 N2 180.00 5.0 +NFC FE C1 O1 180.00 5.0 +NFC FE O4 O5 109.47 5.0 +NFC C3 FE C2 101.54 5.0 +NFC C3 FE C1 101.53 5.0 +NFC C2 FE C1 101.54 5.0 loop_ -_chem_comp_plane_atom.comp_id -_chem_comp_plane_atom.plane_id -_chem_comp_plane_atom.atom_id -_chem_comp_plane_atom.dist_esd -NFC plan-1 C3 0.020 -NFC plan-1 FE 0.020 -NFC plan-1 O3 0.020 -NFC plan-1 H3 0.020 -NFC plan-2 C1 0.020 -NFC plan-2 FE 0.020 -NFC plan-2 O1 0.020 -NFC plan-2 H1 0.020 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NFC acedrg 311 'dictionary generator' +NFC 'acedrg_database' 12 'data source' +NFC rdkit 2019.09.1 'Chemoinformatics tool' +NFC servalcat 0.4.93 'optimization tool' +NFC metalCoord 0.1.63 'metal coordination analysis' diff --git a/n/NFE.cif b/n/NFE.cif index cbdcb0255..f80057dbb 100644 --- a/n/NFE.cif +++ b/n/NFE.cif @@ -7,28 +7,29 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NFE NFE 'NI-FE ACTIVE CENTER ' NON-POLYMER 10 9 . +NFE NFE "NI-FE ACTIVE CENTER" NON-POLYMER 8 7 . data_comp_NFE loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NFE O2 O O 0.000 0.000 0.000 0.000 -NFE C2 C CSP 0.000 -1.146 -0.251 0.289 -NFE FE FE FE 0.000 -2.741 -0.601 0.694 -NFE S4 S S2 0.000 -2.058 -1.622 2.507 -NFE NI NI NI 0.000 -0.893 0.254 3.644 -NFE C1 C CSP 0.000 -3.451 -2.031 0.158 -NFE O1 O O 0.000 -3.960 -3.056 -0.228 -NFE S3 S S2 0.000 -3.424 0.417 -1.119 -NFE O3 O OH1 0.000 -2.876 1.813 -0.861 -NFE HO3 H H 0.000 -3.042 2.463 -1.518 +NFE NI NI NI NI 2.00 58.750 45.804 84.197 +NFE FE FE FE FE 7.00 57.768 49.003 85.939 +NFE C1 C1 C C -2 58.212 50.969 86.184 +NFE C2 C2 C C -2 55.996 49.947 86.481 +NFE S3 S3 S S1 -1 57.236 48.841 88.202 +NFE S4 S4 S S -2 57.259 46.747 85.658 +NFE O1 O1 O O 0 58.478 52.150 86.331 +NFE O2 O2 O O 0 54.957 50.501 86.798 +NFE O3 O3 O OH1 0 58.510 48.378 89.010 +NFE HO3 HO3 H H 0 58.264 47.970 89.723 loop_ _chem_comp_tree.comp_id @@ -36,35 +37,49 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -NFE O2 n/a C2 START -NFE C2 O2 FE . -NFE FE C2 S3 . -NFE S4 FE NI . -NFE NI S4 . . -NFE C1 FE O1 . -NFE O1 C1 . . -NFE S3 FE O3 . -NFE O3 S3 HO3 . -NFE HO3 O3 . END +NFE O2 n/a C2 START +NFE C2 O2 FE . +NFE FE C2 S3 . +NFE S4 FE NI . +NFE NI S4 . . +NFE C1 FE O1 . +NFE O1 C1 . . +NFE S3 FE O3 . +NFE O3 S3 HO3 . +NFE HO3 O3 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NFE C1 C(O) +NFE C2 C(O) +NFE S3 S(OH) +NFE S4 S +NFE O1 O(C) +NFE O2 O(C) +NFE O3 O(H)(S) +NFE HO3 H(OS) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NFE NI S4 single 2.400 0.020 2.400 0.020 -NFE C1 FE double 1.825 0.020 1.825 0.020 -NFE FE C2 double 1.825 0.020 1.825 0.020 -NFE S3 FE single 2.235 0.020 2.235 0.020 -NFE S4 FE single 2.235 0.020 2.235 0.020 -NFE O1 C1 double 1.130 0.020 1.130 0.020 -NFE C2 O2 double 1.130 0.020 1.130 0.020 -NFE O3 S3 single 1.734 0.020 1.734 0.020 -NFE HO3 O3 single 0.970 0.012 0.967 0.020 +NFE NI S4 SINGLE n 2.29 0.2 2.29 0.2 +NFE FE C1 SINGLE n 2.03 0.06 2.03 0.06 +NFE FE C2 SINGLE n 2.080 0.04 2.080 0.04 +NFE FE S3 SINGLE n 2.33 0.1 2.33 0.1 +NFE FE S4 SINGLE n 2.33 0.1 2.33 0.1 +NFE C1 O1 DOUBLE n 1.220 0.0200 1.220 0.0200 +NFE C2 O2 DOUBLE n 1.220 0.0200 1.220 0.0200 +NFE S3 O3 SINGLE n 1.578 0.0200 1.578 0.0200 +NFE O3 HO3 SINGLE n 0.972 0.0180 0.858 0.0200 loop_ _chem_comp_angle.comp_id @@ -73,45 +88,22 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NFE O2 C2 FE 180.000 3.000 -NFE C2 FE S4 90.000 3.000 -NFE C2 FE C1 120.000 3.000 -NFE C2 FE S3 90.000 3.000 -NFE S4 FE C1 90.000 3.000 -NFE S4 FE S3 180.000 3.000 -NFE C1 FE S3 90.000 3.000 -NFE FE S4 NI 99.996 3.000 -NFE FE C1 O1 180.000 3.000 -NFE FE S3 O3 99.987 3.000 -NFE S3 O3 HO3 120.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -NFE var_1 O2 C2 FE S4 180.000 20.000 1 -NFE var_2 NI S4 FE C2 0.000 20.000 1 -NFE var_3 O1 C1 FE S4 180.000 20.000 1 -NFE var_4 O3 S3 FE C2 0.000 20.000 1 -NFE var_5 FE S3 O3 HO3 -179.960 20.000 1 +NFE NI S4 FE 109.47 5.0 +NFE FE C1 O1 180.00 5.0 +NFE FE C2 O2 180.00 5.0 +NFE FE S3 O3 109.47 5.0 +NFE S3 O3 HO3 109.471 3.00 +NFE C1 FE S3 90.0 5.0 +NFE C1 FE S4 180.0 5.0 +NFE S3 FE S4 90.0 5.0 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -NFE chir_01 FE S4 S3 C2 cross3 C1 . . . . +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NFE acedrg 311 'dictionary generator' +NFE 'acedrg_database' 12 'data source' +NFE rdkit 2019.09.1 'Chemoinformatics tool' +NFE servalcat 0.4.93 'optimization tool' +NFE metalCoord 0.1.63 'metal coordination analysis' diff --git a/n/NFO.cif b/n/NFO.cif index 7fd233bc9..f296fd412 100644 --- a/n/NFO.cif +++ b/n/NFO.cif @@ -7,29 +7,28 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NFO NFO 'NI-FE OXIDIZED ACTIVE CENTER ' NON-POLYMER 11 9 . +NFO NFO "NI-FE OXIDIZED ACTIVE CENTER" NON-POLYMER 7 7 . data_comp_NFO loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NFO O1 O O 0.000 0.000 0.000 0.000 -NFO C1 C C1 0.000 -1.143 0.281 0.268 -NFO H1 H H 0.000 -1.383 0.704 1.229 -NFO FE FE FE 0.000 -2.549 -0.027 -1.032 -NFO O4 O O2 0.000 -3.579 -0.732 0.250 -NFO NI NI NI 0.000 -5.410 0.051 0.018 -NFO C3 C C1 0.000 -1.432 0.736 -2.421 -NFO H3 H H 0.000 -0.893 1.650 -2.237 -NFO O3 O O 0.000 -1.341 0.186 -3.493 -NFO C2 C CSP 0.000 -3.954 -0.336 -2.332 -NFO N2 N NS 0.000 -4.777 -0.517 -3.093 +NFO NI NI NI NI 2.00 56.018 46.470 84.034 +NFO FE FE FE FE 7.00 55.565 49.125 85.967 +NFO C3 C3 C C -2 56.072 50.825 86.271 +NFO C2 C2 C C -1 53.872 49.552 86.402 +NFO O3 O3 O O 0 56.416 51.977 86.478 +NFO N2 N2 N NSP 0 52.696 49.848 86.704 +NFO O1 O1 O O 0 56.134 48.439 88.853 +NFO C1 C1 C C -2 55.904 48.716 87.687 +NFO O4 O4 O O -2 54.994 47.207 85.624 loop_ _chem_comp_tree.comp_id @@ -38,36 +37,47 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type NFO O1 n/a C1 START -NFO C1 O1 FE . -NFO H1 C1 . . -NFO FE C1 C2 . -NFO O4 FE NI . -NFO NI O4 . . -NFO C3 FE O3 . -NFO H3 C3 . . -NFO O3 C3 . . -NFO C2 FE N2 . -NFO N2 C2 . END +NFO C1 O1 FE . +NFO H1 C1 . . +NFO FE C1 C2 . +NFO O4 FE NI . +NFO NI O4 . . +NFO C3 FE O3 . +NFO H3 C3 . . +NFO O3 C3 . . +NFO C2 FE N2 . +NFO N2 C2 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NFO C3 C(O) +NFO C2 C(N) +NFO O3 O(C) +NFO N2 N(C) +NFO O1 O(C) +NFO C1 C(O) +NFO O4 O loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NFO NI O4 single 2.035 0.020 2.035 0.020 -NFO C3 FE single 1.900 0.020 1.900 0.020 -NFO C2 FE single 1.825 0.020 1.825 0.020 -NFO FE C1 single 1.900 0.020 1.900 0.020 -NFO O4 FE single 1.870 0.020 1.870 0.020 -NFO O3 C3 double 1.220 0.020 1.220 0.020 -NFO H3 C3 single 1.082 0.013 0.975 0.010 -NFO N2 C2 triple 1.158 0.020 1.158 0.020 -NFO C1 O1 double 1.220 0.020 1.220 0.020 -NFO H1 C1 single 1.082 0.013 0.975 0.010 +NFO NI O4 SINGLE n 2.03 0.11 2.03 0.11 +NFO FE C3 SINGLE n 1.8 0.03 1.8 0.03 +NFO FE C2 SINGLE n 1.8 0.03 1.8 0.03 +NFO FE C1 SINGLE n 1.8 0.03 1.8 0.03 +NFO FE O4 SINGLE n 2.03 0.09 2.03 0.09 +NFO C3 O3 DOUBLE n 1.220 0.0200 1.220 0.0200 +NFO C2 N2 TRIPLE n 1.250 0.0200 1.250 0.0200 +NFO O1 C1 DOUBLE n 1.220 0.0200 1.220 0.0200 loop_ _chem_comp_angle.comp_id @@ -76,56 +86,24 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NFO O1 C1 H1 123.000 3.000 -NFO O1 C1 FE 120.000 3.000 -NFO H1 C1 FE 120.000 3.000 -NFO C1 FE O4 90.000 3.000 -NFO C1 FE C3 90.000 3.000 -NFO C1 FE C2 180.000 3.000 -NFO O4 FE C3 180.000 3.000 -NFO O4 FE C2 90.000 3.000 -NFO C3 FE C2 90.000 3.000 -NFO FE O4 NI 120.000 3.000 -NFO FE C3 H3 120.000 3.000 -NFO FE C3 O3 120.000 3.000 -NFO H3 C3 O3 123.000 3.000 -NFO FE C2 N2 180.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -NFO var_1 O1 C1 FE O4 0.000 20.000 1 -NFO var_2 NI O4 FE C1 0.000 20.000 1 -NFO var_3 H3 C3 FE C1 0.000 20.000 1 -NFO var_4 N2 C2 FE C1 180.000 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -NFO chir_01 FE C1 C2 O4 cross2 +NFO NI O4 FE 109.47 5.0 +NFO FE C3 O3 180.00 5.0 +NFO FE C2 N2 180.00 5.0 +NFO FE C1 O1 180.00 5.0 +NFO C2 FE O4 90.0 5.0 +NFO C2 FE C3 90.0 5.0 +NFO C2 FE C1 90.0 5.0 +NFO O4 FE C3 180.0 5.0 +NFO O4 FE C1 90.0 5.0 +NFO C3 FE C1 90.0 5.0 loop_ -_chem_comp_plane_atom.comp_id -_chem_comp_plane_atom.plane_id -_chem_comp_plane_atom.atom_id -_chem_comp_plane_atom.dist_esd -NFO plan-1 C3 0.020 -NFO plan-1 FE 0.020 -NFO plan-1 O3 0.020 -NFO plan-1 H3 0.020 -NFO plan-2 C1 0.020 -NFO plan-2 FE 0.020 -NFO plan-2 O1 0.020 -NFO plan-2 H1 0.020 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NFO acedrg 311 'dictionary generator' +NFO 'acedrg_database' 12 'data source' +NFO rdkit 2019.09.1 'Chemoinformatics tool' +NFO servalcat 0.4.93 'optimization tool' +NFO metalCoord 0.1.63 'metal coordination analysis' diff --git a/n/NFR.cif b/n/NFR.cif index a24996182..ad0d9b466 100644 --- a/n/NFR.cif +++ b/n/NFR.cif @@ -7,28 +7,27 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NFR NFR 'NI-FE REDUCED ACTIVE CENTER ' NON-POLYMER 10 8 . +NFR NFR "NI-FE REDUCED ACTIVE CENTER" NON-POLYMER 6 6 . data_comp_NFR loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NFR O1 O O 0.000 0.000 0.000 0.000 -NFR C1 C C1 0.000 -1.016 -0.391 -0.522 -NFR H1 H H 0.000 -0.967 -1.092 -1.338 -NFR FE FE FE 0.000 -2.737 0.245 0.108 -NFR NI NI NI 0.000 -1.958 -0.115 2.603 -NFR C3 C C1 0.000 -3.309 0.510 -1.727 -NFR H3 H H 0.000 -2.648 0.983 -2.434 -NFR O3 O O 0.000 -4.406 0.146 -2.076 -NFR C2 C CSP 0.000 -4.457 0.881 0.737 -NFR N2 N NS 0.000 -5.466 1.254 1.105 +NFR NI NI NI NI 0.00 55.969 47.076 84.860 +NFR FE FE FE FE 5.00 55.601 49.106 86.506 +NFR C3 C3 C C -2 56.026 50.791 86.844 +NFR C2 C2 C C -1 53.912 49.451 86.910 +NFR O3 O3 O O 0 56.318 51.952 87.078 +NFR N2 N2 N NSP 0 52.720 49.694 87.195 +NFR O1 O1 O O 0 56.139 48.397 89.361 +NFR C1 C1 C C -2 55.919 48.686 88.196 loop_ _chem_comp_tree.comp_id @@ -37,34 +36,43 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type NFR O1 n/a C1 START -NFR C1 O1 FE . -NFR H1 C1 . . -NFR FE C1 C2 . -NFR NI FE . . -NFR C3 FE O3 . -NFR H3 C3 . . -NFR O3 C3 . . -NFR C2 FE N2 . -NFR N2 C2 . END +NFR C1 O1 FE . +NFR H1 C1 . . +NFR FE C1 C2 . +NFR NI FE . . +NFR C3 FE O3 . +NFR H3 C3 . . +NFR O3 C3 . . +NFR C2 FE N2 . +NFR N2 C2 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NFR C3 C(O) +NFR C2 C(N) +NFR O3 O(C) +NFR N2 N(C) +NFR O1 O(C) +NFR C1 C(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NFR NI FE single 2.635 0.020 2.635 0.020 -NFR C3 FE single 1.900 0.020 1.900 0.020 -NFR C2 FE single 1.825 0.020 1.825 0.020 -NFR FE C1 single 1.900 0.020 1.900 0.020 -NFR O3 C3 double 1.220 0.020 1.220 0.020 -NFR H3 C3 single 1.082 0.013 0.975 0.010 -NFR N2 C2 triple 1.158 0.020 1.158 0.020 -NFR C1 O1 double 1.220 0.020 1.220 0.020 -NFR H1 C1 single 1.082 0.013 0.975 0.010 +NFR FE C3 SINGLE n 1.77 0.03 1.77 0.03 +NFR FE C2 SINGLE n 1.77 0.03 1.77 0.03 +NFR FE C1 SINGLE n 1.77 0.03 1.77 0.03 +NFR C3 O3 DOUBLE n 1.220 0.0200 1.220 0.0200 +NFR C2 N2 TRIPLE n 1.250 0.0200 1.250 0.0200 +NFR O1 C1 DOUBLE n 1.220 0.0200 1.220 0.0200 loop_ _chem_comp_angle.comp_id @@ -73,54 +81,20 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NFR O1 C1 H1 123.000 3.000 -NFR O1 C1 FE 120.000 3.000 -NFR H1 C1 FE 120.000 3.000 -NFR C1 FE NI 90.000 3.000 -NFR C1 FE C3 90.000 3.000 -NFR C1 FE C2 180.000 3.000 -NFR NI FE C3 180.000 3.000 -NFR NI FE C2 90.000 3.000 -NFR C3 FE C2 90.000 3.000 -NFR FE C3 H3 120.000 3.000 -NFR FE C3 O3 120.000 3.000 -NFR H3 C3 O3 123.000 3.000 -NFR FE C2 N2 180.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -NFR var_1 O1 C1 FE NI 0.000 20.000 1 -NFR var_2 H3 C3 FE C1 0.000 20.000 1 -NFR var_3 N2 C2 FE C1 180.000 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -NFR chir_01 FE C1 C2 NI cross2 +NFR FE C3 O3 180.00 5.0 +NFR FE C2 N2 180.00 5.0 +NFR FE C1 O1 180.00 5.0 +NFR C2 FE C3 90.0 5.0 +NFR C2 FE C1 90.0 5.0 +NFR C3 FE C1 90.0 5.0 loop_ -_chem_comp_plane_atom.comp_id -_chem_comp_plane_atom.plane_id -_chem_comp_plane_atom.atom_id -_chem_comp_plane_atom.dist_esd -NFR plan-1 C3 0.020 -NFR plan-1 FE 0.020 -NFR plan-1 O3 0.020 -NFR plan-1 H3 0.020 -NFR plan-2 C1 0.020 -NFR plan-2 FE 0.020 -NFR plan-2 O1 0.020 -NFR plan-2 H1 0.020 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NFR acedrg 311 'dictionary generator' +NFR 'acedrg_database' 12 'data source' +NFR rdkit 2019.09.1 'Chemoinformatics tool' +NFR servalcat 0.4.93 'optimization tool' +NFR metalCoord 0.1.63 'metal coordination analysis' diff --git a/n/NFS.cif b/n/NFS.cif index ff653e6a1..09cb7b600 100644 --- a/n/NFS.cif +++ b/n/NFS.cif @@ -7,58 +7,29 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NFS NFS 'FE(4)-NI(1)-S(5) CLUSTER ' NON-POLYMER 14 10 . +NFS NFS "FE(4)-NI(1)-S(5) CLUSTER" NON-POLYMER 5 0 . data_comp_NFS loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NFS HS5 H H 0.000 0.000 0.000 0.000 -NFS S5 S ST 0.000 -0.890 0.342 0.782 -NFS FE2 FE FE 0.000 -1.010 -0.165 3.035 -NFS NI1 NI NI 0.000 -2.299 2.217 0.567 -NFS S2 S S2 0.000 -3.338 4.215 1.199 -NFS FE1 FE FE 0.000 -2.007 3.538 3.042 -NFS FE3 FE FE 0.000 -2.833 -0.610 1.028 -NFS S4 S ST 0.000 -2.843 -1.647 3.152 -NFS HS4 H H 0.000 -3.128 -2.737 3.655 -NFS FE4 FE FE 0.000 -3.608 0.634 3.205 -NFS S3 S ST 0.000 -4.252 1.080 0.968 -NFS HS3 H H 0.000 -5.368 1.182 0.453 -NFS S1 S ST 0.000 -1.908 1.629 4.281 -NFS HS1 H H 0.000 -1.847 1.658 5.512 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -NFS HS5 n/a S5 START -NFS S5 HS5 FE3 . -NFS FE2 S5 . . -NFS NI1 S5 S2 . -NFS S2 NI1 FE1 . -NFS FE1 S2 . . -NFS FE3 S5 S4 . -NFS S4 FE3 FE4 . -NFS HS4 S4 . . -NFS FE4 S4 S1 . -NFS S3 FE4 HS3 . -NFS HS3 S3 . . -NFS S1 FE4 HS1 . -NFS HS1 S1 . END -NFS NI1 S3 . ADD -NFS FE1 S1 . ADD -NFS FE2 S1 . ADD -NFS FE2 S4 . ADD -NFS FE3 S3 . ADD +NFS NI1 NI1 NI NI 0.00 54.940 12.508 47.624 +NFS FE1 FE1 FE FE 0.00 53.995 14.002 49.177 +NFS FE2 FE2 FE FE 0.00 54.585 10.363 49.989 +NFS FE3 FE3 FE FE 0.00 54.594 9.422 47.594 +NFS FE4 FE4 FE FE 0.00 52.596 10.592 48.708 +NFS S1 S1 S S -2.00 53.189 12.129 50.284 +NFS S2 S2 S S -2.00 53.775 14.177 46.873 +NFS S3 S3 S S -2.00 53.488 11.184 46.695 +NFS S4 S4 S S -2.00 53.384 8.550 49.306 +NFS S5 S5 S S -2.00 56.140 10.870 48.400 loop_ _chem_comp_bond.comp_id @@ -69,24 +40,31 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NFS S2 NI1 single 2.400 0.020 2.400 0.020 -NFS NI1 S3 single 2.300 0.020 2.300 0.020 -NFS NI1 S5 single 2.300 0.020 2.300 0.020 -NFS FE1 S1 single 2.135 0.020 2.135 0.020 -NFS FE1 S2 single 2.235 0.020 2.235 0.020 -NFS FE2 S1 single 2.135 0.020 2.135 0.020 -NFS FE2 S4 single 2.135 0.020 2.135 0.020 -NFS FE2 S5 single 2.135 0.020 2.135 0.020 -NFS FE3 S3 single 2.135 0.020 2.135 0.020 -NFS S4 FE3 single 2.135 0.020 2.135 0.020 -NFS FE3 S5 single 2.135 0.020 2.135 0.020 -NFS S1 FE4 single 2.135 0.020 2.135 0.020 -NFS S3 FE4 single 2.135 0.020 2.135 0.020 -NFS FE4 S4 single 2.135 0.020 2.135 0.020 -NFS HS1 S1 single 1.338 0.010 1.171 0.208 -NFS HS3 S3 single 1.338 0.010 1.171 0.208 -NFS HS4 S4 single 1.338 0.010 1.171 0.208 -NFS S5 HS5 single 1.338 0.010 1.171 0.208 +NFS NI1 S2 SING 2.17 0.02 2.17 0.02 +NFS NI1 S3 SING 2.17 0.02 2.17 0.02 +NFS NI1 S5 SING 2.17 0.02 2.17 0.02 +NFS FE1 S1 SING 2.32 0.08 2.32 0.08 +NFS FE1 S2 SING 2.32 0.08 2.32 0.08 +NFS FE2 S1 SING 2.27 0.04 2.27 0.04 +NFS FE2 S4 SING 2.28 0.04 2.28 0.04 +NFS FE2 S5 SING 2.28 0.04 2.28 0.04 +NFS FE3 S3 SING 2.28 0.04 2.28 0.04 +NFS FE3 S4 SING 2.27 0.04 2.27 0.04 +NFS FE3 S5 SING 2.28 0.04 2.28 0.04 +NFS FE4 S1 SING 2.28 0.04 2.28 0.04 +NFS FE4 S3 SING 2.28 0.04 2.28 0.04 +NFS FE4 S4 SING 2.27 0.04 2.27 0.04 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NFS acedrg 311 'dictionary generator' +NFS 'acedrg_database' 12 'data source' +NFS rdkit 2019.09.1 'Chemoinformatics tool' +NFS metalCoord 0.1.63 'metal coordination analysis' +NFS servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -95,89 +73,16 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NFS HS5 S5 FE2 109.500 3.000 -NFS HS5 S5 NI1 109.500 3.000 -NFS HS5 S5 FE3 109.500 3.000 -NFS FE2 S5 NI1 109.500 3.000 -NFS FE2 S5 FE3 109.500 3.000 -NFS NI1 S5 FE3 109.500 3.000 -NFS S5 FE2 S1 120.000 3.000 -NFS S5 FE2 S4 90.000 3.000 -NFS S1 FE2 S4 90.000 3.000 -NFS S5 NI1 S2 144.000 3.000 -NFS S5 NI1 S3 90.000 3.000 -NFS S2 NI1 S3 90.000 3.000 -NFS NI1 S2 FE1 73.534 3.000 -NFS S2 FE1 S1 144.000 3.000 -NFS S5 FE3 S4 90.000 3.000 -NFS S5 FE3 S3 90.000 3.000 -NFS S4 FE3 S3 90.000 3.000 -NFS FE3 S4 HS4 109.500 3.000 -NFS FE3 S4 FE4 109.500 3.000 -NFS FE3 S4 FE2 109.500 3.000 -NFS HS4 S4 FE4 109.500 3.000 -NFS HS4 S4 FE2 109.500 3.000 -NFS FE4 S4 FE2 109.500 3.000 -NFS S4 FE4 S3 90.000 3.000 -NFS S4 FE4 S1 90.000 3.000 -NFS S3 FE4 S1 120.000 3.000 -NFS FE4 S3 HS3 109.500 3.000 -NFS FE4 S3 NI1 109.500 3.000 -NFS FE4 S3 FE3 109.500 3.000 -NFS NI1 S3 FE3 109.500 3.000 -NFS HS3 S3 NI1 109.500 3.000 -NFS HS3 S3 FE3 109.500 3.000 -NFS FE4 S1 HS1 109.500 3.000 -NFS FE4 S1 FE1 109.500 3.000 -NFS FE4 S1 FE2 109.500 3.000 -NFS FE1 S1 FE2 109.500 3.000 -NFS HS1 S1 FE1 109.500 3.000 -NFS HS1 S1 FE2 109.500 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -NFS var_1 FE3 S5 FE2 S4 0.000 20.000 1 -NFS var_2 FE1 S1 FE2 S5 0.000 20.000 1 -NFS var_3 FE3 S4 FE2 S5 0.000 20.000 1 -NFS var_4 FE2 S5 NI1 S2 0.000 20.000 1 -NFS var_5 FE4 S3 NI1 S5 0.000 20.000 1 -NFS var_6 FE1 S2 NI1 S5 0.000 20.000 1 -NFS var_7 NI1 S2 FE1 S1 0.000 20.000 1 -NFS var_8 FE2 S1 FE1 S2 0.000 20.000 1 -NFS var_9 HS5 S5 FE3 S4 175.000 20.000 1 -NFS var_10 S5 FE3 S3 FE4 -90.000 20.000 1 -NFS var_11 S5 FE3 S4 FE4 90.000 20.000 1 -NFS var_12 FE3 S4 FE4 S3 0.000 20.000 1 -NFS var_13 FE3 S3 FE4 S4 0.000 20.000 1 -NFS var_14 HS1 S1 FE4 S4 0.000 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -NFS chir_01 S1 FE1 FE2 FE4 positiv . . . . . -NFS chir_02 S3 NI1 FE3 FE4 negativ . . . . . -NFS chir_03 S4 FE2 FE3 FE4 positiv . . . . . -NFS chir_04 S5 NI1 FE2 FE3 negativ . . . . . -NFS chir_05 NI1 S3 . S5 cross5 . S2 . . . -NFS chir_06 FE1 . . S2 cross5 . S1 . . . -NFS chir_07 FE2 S4 . S5 cross3 S1 . . . . -NFS chir_08 FE3 S5 S4 S3 both . . . . . -NFS chir_09 FE4 S4 . S3 cross3 S1 . . . . +NFS S2 FE1 S1 120.0 5.0 +NFS S4 FE2 S1 109.5 7.61 +NFS S4 FE2 S5 109.5 7.61 +NFS S1 FE2 S5 109.5 7.61 +NFS S3 FE3 S4 109.5 7.61 +NFS S3 FE3 S5 109.5 7.61 +NFS S4 FE3 S5 109.5 7.61 +NFS S3 FE4 S4 109.5 7.61 +NFS S3 FE4 S1 109.5 7.61 +NFS S4 FE4 S1 109.5 7.61 +NFS S2 NI1 S3 90.02 4.17 +NFS S2 NI1 S5 180.0 3.29 +NFS S3 NI1 S5 90.02 4.17 diff --git a/n/NFU.cif b/n/NFU.cif index fbd912ac9..4a161e61e 100644 --- a/n/NFU.cif +++ b/n/NFU.cif @@ -7,27 +7,27 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NFU NFU 'formyl[bis(hydrocyanato-1kappaC)]iro' NON-POLYMER 9 8 . +NFU NFU formyl[bis(hydrocyanato-1kappaC)]ironnickel(Fe-Ni) NON-POLYMER 6 6 . data_comp_NFU loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NFU O3 O O 0.000 0.576 -2.220 -1.643 -NFU C3 C C1 0.000 0.915 -1.061 -1.622 -NFU H3 H H 0.000 1.457 -0.642 -2.456 -NFU FE FE FE 0.000 0.486 0.047 -0.088 -NFU NI NI NI 0.000 -2.134 0.143 0.222 -NFU C1 C CSP 0.000 1.169 1.839 -0.374 -NFU N1 N NS 0.000 1.570 2.889 -0.541 -NFU C2 C CSP 0.000 1.298 -0.709 1.503 -NFU N2 N NS 0.000 1.774 -1.152 2.435 +NFU NI NI NI NI 0.00 4.660 1.814 9.860 +NFU FE FE FE FE 4.00 4.209 1.889 7.251 +NFU C1 C1 C C -1 4.784 1.508 5.621 +NFU N1 N1 N NSP 0 5.190 1.238 4.470 +NFU C2 C2 C C -1 3.847 3.544 6.736 +NFU N2 N2 N NSP 0 3.592 4.712 6.373 +NFU C3 C3 C C -2 2.574 1.389 6.792 +NFU O3 O3 O O 0 1.448 1.044 6.475 loop_ _chem_comp_tree.comp_id @@ -36,32 +36,42 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type NFU O3 n/a C3 START -NFU C3 O3 FE . -NFU H3 C3 . . -NFU FE C3 C2 . -NFU NI FE . . -NFU C1 FE N1 . -NFU N1 C1 . . -NFU C2 FE N2 . -NFU N2 C2 . END +NFU C3 O3 FE . +NFU H3 C3 . . +NFU FE C3 C2 . +NFU NI FE . . +NFU C1 FE N1 . +NFU N1 C1 . . +NFU C2 FE N2 . +NFU N2 C2 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NFU C1 C(N) +NFU N1 N(C) +NFU C2 C(N) +NFU N2 N(C) +NFU C3 C(O) +NFU O3 O(C) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NFU NI FE metal 2.635 0.040 2.635 0.040 -NFU C1 FE metal 1.825 0.020 1.825 0.020 -NFU C2 FE metal 1.825 0.020 1.825 0.020 -NFU FE C3 metal 1.900 0.020 1.900 0.020 -NFU N1 C1 triple 1.158 0.020 1.158 0.020 -NFU N2 C2 triple 1.158 0.020 1.158 0.020 -NFU C3 O3 double 1.220 0.020 1.220 0.020 -NFU H3 C3 single 1.082 0.013 0.975 0.010 +NFU C1 FE SINGLE n 1.77 0.03 1.77 0.03 +NFU C2 FE SINGLE n 1.77 0.03 1.77 0.03 +NFU C3 FE SINGLE n 1.77 0.03 1.77 0.03 +NFU C1 N1 TRIPLE n 1.250 0.0200 1.250 0.0200 +NFU C2 N2 TRIPLE n 1.250 0.0200 1.250 0.0200 +NFU C3 O3 DOUBLE n 1.220 0.0200 1.220 0.0200 loop_ _chem_comp_angle.comp_id @@ -70,48 +80,20 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NFU O3 C3 H3 123.000 3.000 -NFU O3 C3 FE 120.000 3.000 -NFU H3 C3 FE 120.000 3.000 -NFU C3 FE NI 113.000 9.999 -NFU C3 FE C1 90.000 3.000 -NFU C3 FE C2 90.000 3.000 -NFU NI FE C1 148.000 9.999 -NFU NI FE C2 110.000 9.999 -NFU C1 FE C2 90.000 3.000 -NFU FE C1 N1 180.000 3.000 -NFU FE C2 N2 180.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -NFU var_1 O3 C3 FE C2 59.959 20.000 3 -NFU var_2 C3 FE C1 N1 -103.463 20.000 3 -NFU var_3 C3 FE C2 N2 40.861 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -NFU chir_01 FE C3 NI C1 both +NFU FE C1 N1 180.00 5.0 +NFU FE C2 N2 180.00 5.0 +NFU FE C3 O3 180.00 5.0 +NFU C1 FE C2 90.0 5.0 +NFU C1 FE C3 90.0 5.0 +NFU C2 FE C3 90.0 5.0 loop_ -_chem_comp_plane_atom.comp_id -_chem_comp_plane_atom.plane_id -_chem_comp_plane_atom.atom_id -_chem_comp_plane_atom.dist_esd -NFU plan-1 C3 0.020 -NFU plan-1 FE 0.020 -NFU plan-1 O3 0.020 -NFU plan-1 H3 0.020 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NFU acedrg 311 'dictionary generator' +NFU 'acedrg_database' 12 'data source' +NFU rdkit 2019.09.1 'Chemoinformatics tool' +NFU servalcat 0.4.93 'optimization tool' +NFU metalCoord 0.1.63 'metal coordination analysis' diff --git a/n/NFV.cif b/n/NFV.cif index 9b7431540..7a55a44a0 100644 --- a/n/NFV.cif +++ b/n/NFV.cif @@ -7,27 +7,28 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NFV NFV 'NI-FE OXIDIZED ACTIVE CENTER ' NON-POLYMER 9 9 . +NFV NFV "NI-FE OXIDIZED ACTIVE CENTER" NON-POLYMER 7 7 . data_comp_NFV loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NFV N3 N NS 0.000 0.000 0.000 0.000 -NFV C3 C CSP 0.000 -1.129 0.030 0.122 -NFV FE FE FE 0.000 -3.057 0.082 0.330 -NFV O4 O O2 0.000 -3.483 -0.248 2.037 -NFV NI NI NI 0.000 -2.865 -2.036 2.700 -NFV C1 C CSP 0.000 -3.714 1.838 -0.171 -NFV O1 O O 0.000 -3.530 2.255 -1.290 -NFV C2 C CSP 0.000 -3.867 -1.261 -0.810 -NFV N2 N NS 0.000 -4.343 -2.048 -1.478 +NFV FE FE FE FE 6.00 -30.884 -23.537 -50.533 +NFV NI NI NI NI 2.00 -33.037 -21.552 -48.978 +NFV C1 C1 C C -2 -29.388 -23.586 -51.515 +NFV O1 O1 O O 0 -28.369 -23.621 -52.184 +NFV C2 C2 C C -1 -30.384 -25.037 -49.695 +NFV N2 N2 N NSP 0 -30.034 -26.085 -49.110 +NFV C3 C3 C C -1 -31.731 -24.512 -51.773 +NFV N3 N3 N NSP 0 -32.322 -25.192 -52.638 +NFV O4 O4 O O -2 -32.580 -23.481 -49.419 loop_ _chem_comp_tree.comp_id @@ -36,32 +37,45 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type NFV N3 n/a C3 START -NFV C3 N3 FE . -NFV FE C3 C2 . -NFV O4 FE NI . -NFV NI O4 . . -NFV C1 FE O1 . -NFV O1 C1 . . -NFV C2 FE N2 . -NFV N2 C2 . END +NFV C3 N3 FE . +NFV FE C3 C2 . +NFV O4 FE NI . +NFV NI O4 . . +NFV C1 FE O1 . +NFV O1 C1 . . +NFV C2 FE N2 . +NFV N2 C2 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NFV C1 C(O) +NFV O1 O(C) +NFV C2 C(N) +NFV N2 N(C) +NFV C3 C(N) +NFV N3 N(C) +NFV O4 O loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NFV C2 FE single 1.825 0.020 1.825 0.020 -NFV O4 FE single 1.870 0.020 1.870 0.020 -NFV C1 FE single 1.825 0.020 1.825 0.020 -NFV O1 C1 triple 1.130 0.020 1.130 0.020 -NFV N2 C2 triple 1.158 0.020 1.158 0.020 -NFV FE C3 single 1.825 0.020 1.825 0.020 -NFV C3 N3 triple 1.158 0.020 1.158 0.020 -NFV NI O4 single 2.035 0.020 2.035 0.020 +NFV FE C2 SINGLE n 1.79 0.03 1.79 0.03 +NFV FE O4 SINGLE n 2.03 0.09 2.03 0.09 +NFV C1 FE SINGLE n 1.79 0.03 1.79 0.03 +NFV C3 FE SINGLE n 1.79 0.03 1.79 0.03 +NFV O4 NI SINGLE n 2.03 0.11 2.03 0.11 +NFV C1 O1 DOUBLE n 1.220 0.0200 1.220 0.0200 +NFV C2 N2 TRIPLE n 1.250 0.0200 1.250 0.0200 +NFV C3 N3 TRIPLE n 1.250 0.0200 1.250 0.0200 loop_ _chem_comp_angle.comp_id @@ -70,38 +84,24 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NFV N3 C3 FE 180.000 3.000 -NFV C3 FE O4 90.000 3.000 -NFV C3 FE C1 90.000 3.000 -NFV C3 FE C2 90.000 3.000 -NFV O4 FE C1 90.000 3.000 -NFV O4 FE C2 90.000 3.000 -NFV C1 FE C2 90.000 3.000 -NFV FE O4 NI 120.000 3.000 -NFV FE C1 O1 180.000 3.000 -NFV FE C2 N2 180.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -NFV var_1 N3 C3 FE C2 67.127 20.000 1 -NFV var_2 C3 FE O4 NI -59.997 20.000 1 -NFV var_3 C3 FE C1 O1 59.963 20.000 1 -NFV var_4 C3 FE C2 N2 -141.510 20.000 1 +NFV FE C2 N2 180.00 5.0 +NFV FE O4 NI 109.47 5.0 +NFV FE C1 O1 180.00 5.0 +NFV FE C3 N3 180.00 5.0 +NFV C2 FE C3 90.0 5.0 +NFV C2 FE O4 90.0 5.0 +NFV C2 FE C1 90.0 5.0 +NFV C3 FE O4 90.0 5.0 +NFV C3 FE C1 90.0 5.0 +NFV O4 FE C1 180.0 5.0 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -NFV chir_01 FE C3 O4 C1 both +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NFV acedrg 311 'dictionary generator' +NFV 'acedrg_database' 12 'data source' +NFV rdkit 2019.09.1 'Chemoinformatics tool' +NFV servalcat 0.4.93 'optimization tool' +NFV metalCoord 0.1.63 'metal coordination analysis' diff --git a/n/NMQ.cif b/n/NMQ.cif index ba6a113e0..d5aa4e652 100644 --- a/n/NMQ.cif +++ b/n/NMQ.cif @@ -7,55 +7,56 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NMQ NMQ 'N-METHYL O-NITROPHENYL AMINOETHYLDIP' NON-POLYMER 37 26 . +NMQ NMQ "N-METHYL O-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORIDE" NON-POLYMER 36 25 . data_comp_NMQ loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NMQ O2B O O 0.000 0.000 0.000 0.000 -NMQ N2 N N 1.000 0.494 -1.102 0.158 -NMQ O2A O O -1.000 0.897 -1.437 1.256 -NMQ C2 C CR6 0.000 0.593 -1.945 -0.877 -NMQ C3 C CR16 0.000 1.162 -3.221 -0.702 -NMQ H3 H H 0.000 1.523 -3.524 0.273 -NMQ C4 C CR16 0.000 1.259 -4.074 -1.761 -NMQ H4 H H 0.000 1.701 -5.053 -1.622 -NMQ C5 C CR16 0.000 0.795 -3.699 -3.016 -NMQ H5 H H 0.000 0.879 -4.389 -3.847 -NMQ C6 C CR16 0.000 0.229 -2.458 -3.215 -NMQ H6 H H 0.000 -0.128 -2.176 -4.198 -NMQ C1 C CR6 0.000 0.117 -1.567 -2.154 -NMQ NA3 N NT 0.000 -0.450 -0.322 -2.347 -NMQ CA3 C CH3 0.000 0.277 0.306 -3.458 -NMQ HA33 H H 0.000 0.177 -0.290 -4.327 -NMQ HA32 H H 0.000 -0.122 1.269 -3.642 -NMQ HA31 H H 0.000 1.302 0.392 -3.205 -NMQ CA2 C CH2 0.000 -1.823 -0.550 -2.818 -NMQ HA21 H H 0.000 -1.837 -1.406 -3.496 -NMQ HA22 H H 0.000 -2.179 0.337 -3.345 -NMQ CA1 C CH2 0.000 -2.732 -0.833 -1.620 -NMQ HA11 H H 0.000 -2.318 -1.658 -1.037 -NMQ HA12 H H 0.000 -3.728 -1.103 -1.976 -NMQ OE2 O O2 0.000 -2.817 0.335 -0.801 -NMQ PA P P 0.000 -3.783 -0.032 0.434 -NMQ OA1 O OP -0.500 -3.206 -1.167 1.193 -NMQ OA2 O OP -0.500 -5.120 -0.412 -0.083 -NMQ OA3 O O2 0.000 -3.925 1.245 1.402 -NMQ PB P P 0.000 -4.900 0.809 2.607 -NMQ OB1 O OP -0.500 -4.304 -0.339 3.333 -NMQ OB2 O OP -0.500 -6.220 0.417 2.058 -NMQ OB3 O O2 0.000 -5.087 2.047 3.620 -NMQ BE BE BE -1.000 -5.964 1.597 4.670 -NMQ F1 F F 0.000 -6.165 2.628 5.580 -NMQ F2 F F 0.000 -7.184 1.218 4.123 -NMQ F3 F F 0.000 -5.389 0.510 5.319 +NMQ BE BE BE BE 4.00 32.425 58.459 22.798 +NMQ F1 F1 F F -1 31.169 58.026 21.999 +NMQ F2 F2 F F -1 32.991 59.777 22.210 +NMQ F3 F3 F F -1 32.032 58.690 24.279 +NMQ PB PB P P 0 33.975 57.038 21.284 +NMQ OB1 OB1 O O 0 33.925 55.569 20.911 +NMQ OB2 OB2 O OP -1 33.235 57.916 20.294 +NMQ OB3 OB3 O OP -1 33.560 57.290 22.721 +NMQ OA3 OA3 O O2 0 35.533 57.471 21.186 +NMQ PA PA P P 0 36.503 57.730 19.939 +NMQ OA1 OA1 O OP -1 35.764 57.409 18.692 +NMQ OA2 OA2 O O 0 37.092 59.089 20.058 +NMQ OE2 OE2 O O2 0 37.595 56.590 20.174 +NMQ NA3 NA3 N NH0 0 40.885 55.948 19.931 +NMQ CA2 CA2 C CH2 0 39.970 57.049 20.285 +NMQ CA1 CA1 C CH2 0 38.696 56.744 21.074 +NMQ C1 C1 C CR6 0 42.307 55.956 20.293 +NMQ C6 C6 C CR16 0 43.273 55.585 19.318 +NMQ C5 C5 C CR16 0 44.628 55.579 19.564 +NMQ C4 C4 C CR16 0 45.109 55.877 20.808 +NMQ C3 C3 C CR16 0 44.242 56.209 21.816 +NMQ C2 C2 C CR6 0 42.862 56.291 21.592 +NMQ N2 N2 N NH0 1 42.050 56.599 22.779 +NMQ O2A O2A O OC -1 42.466 57.414 23.593 +NMQ O2B O2B O O 0 41.083 55.894 23.017 +NMQ CA3 CA3 C CH3 0 40.353 54.807 19.179 +NMQ HA21 HA21 H H 0 39.704 57.493 19.454 +NMQ HA22 HA22 H H 0 40.478 57.709 20.797 +NMQ HA11 HA11 H H 0 38.814 55.916 21.591 +NMQ HA12 HA12 H H 0 38.513 57.478 21.703 +NMQ H6 H6 H H 0 42.982 55.402 18.439 +NMQ H5 H5 H H 0 45.225 55.350 18.872 +NMQ H4 H4 H H 0 46.037 55.854 20.975 +NMQ H3 H3 H H 0 44.586 56.412 22.671 +NMQ HA31 HA31 H H 0 39.384 54.760 19.242 +NMQ HA32 HA32 H H 0 40.732 53.982 19.529 +NMQ HA33 HA33 H H 0 40.597 54.893 18.240 loop_ _chem_comp_tree.comp_id @@ -63,91 +64,133 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -NMQ O2B n/a N2 START -NMQ N2 O2B C2 . -NMQ O2A N2 . . -NMQ C2 N2 C1 . -NMQ C3 C2 C4 . -NMQ H3 C3 . . -NMQ C4 C3 C5 . -NMQ H4 C4 . . -NMQ C5 C4 C6 . -NMQ H5 C5 . . -NMQ C6 C5 H6 . -NMQ H6 C6 . . -NMQ C1 C2 NA3 . -NMQ NA3 C1 CA2 . -NMQ CA3 NA3 HA31 . -NMQ HA33 CA3 . . -NMQ HA32 CA3 . . -NMQ HA31 CA3 . . -NMQ CA2 NA3 CA1 . -NMQ HA21 CA2 . . -NMQ HA22 CA2 . . -NMQ CA1 CA2 OE2 . -NMQ HA11 CA1 . . -NMQ HA12 CA1 . . -NMQ OE2 CA1 PA . -NMQ PA OE2 OA3 . -NMQ OA1 PA . . -NMQ OA2 PA . . -NMQ OA3 PA PB . -NMQ PB OA3 OB3 . -NMQ OB1 PB . . -NMQ OB2 PB . . -NMQ OB3 PB BE . -NMQ BE OB3 F3 . -NMQ F1 BE . . -NMQ F2 BE . . -NMQ F3 BE . END -NMQ C1 C6 . ADD +NMQ O2B n/a N2 START +NMQ N2 O2B C2 . +NMQ O2A N2 . . +NMQ C2 N2 C1 . +NMQ C3 C2 C4 . +NMQ H3 C3 . . +NMQ C4 C3 C5 . +NMQ H4 C4 . . +NMQ C5 C4 C6 . +NMQ H5 C5 . . +NMQ C6 C5 H6 . +NMQ H6 C6 . . +NMQ C1 C2 NA3 . +NMQ NA3 C1 CA2 . +NMQ CA3 NA3 HA31 . +NMQ HA33 CA3 . . +NMQ HA32 CA3 . . +NMQ HA31 CA3 . . +NMQ CA2 NA3 CA1 . +NMQ HA21 CA2 . . +NMQ HA22 CA2 . . +NMQ CA1 CA2 OE2 . +NMQ HA11 CA1 . . +NMQ HA12 CA1 . . +NMQ OE2 CA1 PA . +NMQ PA OE2 OA3 . +NMQ OA1 PA . . +NMQ OA2 PA . . +NMQ OA3 PA PB . +NMQ PB OA3 OB3 . +NMQ OB1 PB . . +NMQ OB2 PB . . +NMQ OB3 PB BE . +NMQ BE OB3 F3 . +NMQ F1 BE . . +NMQ F2 BE . . +NMQ F3 BE . END +NMQ C1 C6 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NMQ F1 F +NMQ F2 F +NMQ F3 F +NMQ PB P(OP)(O)3 +NMQ OB1 O(PO3) +NMQ OB2 O(PO3) +NMQ OB3 O(PO3) +NMQ OA3 O(PO3)2 +NMQ PA P(OC)(OP)(O)2 +NMQ OA1 O(PO3) +NMQ OA2 O(PO3) +NMQ OE2 O(CCHH)(PO3) +NMQ NA3 N(C[6a]C[6a]2)(CCHH)(CH3) +NMQ CA2 C(NC[6a]C)(CHHO)(H)2 +NMQ CA1 C(CHHN)(OP)(H)2 +NMQ C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NCC){1|C<3>,2|H<1>} +NMQ C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +NMQ C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +NMQ C4 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +NMQ C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +NMQ C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NOO){1|C<3>,2|H<1>} +NMQ N2 N(C[6a]C[6a]2)(O)2 +NMQ O2A O(NC[6a]O) +NMQ O2B O(NC[6a]O) +NMQ CA3 C(NC[6a]C)(H)3 +NMQ HA21 H(CCHN) +NMQ HA22 H(CCHN) +NMQ HA11 H(CCHO) +NMQ HA12 H(CCHO) +NMQ H6 H(C[6a]C[6a]2) +NMQ H5 H(C[6a]C[6a]2) +NMQ H4 H(C[6a]C[6a]2) +NMQ H3 H(C[6a]C[6a]2) +NMQ HA31 H(CHHN) +NMQ HA32 H(CHHN) +NMQ HA33 H(CHHN) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NMQ F1 BE single 1.765 0.020 1.765 0.020 -NMQ F2 BE single 1.765 0.020 1.765 0.020 -NMQ F3 BE single 1.765 0.020 1.765 0.020 -NMQ BE OB3 single 1.750 0.020 1.750 0.020 -NMQ OB1 PB deloc 1.510 0.020 1.510 0.020 -NMQ OB2 PB deloc 1.510 0.020 1.510 0.020 -NMQ OB3 PB single 1.610 0.020 1.610 0.020 -NMQ PB OA3 single 1.610 0.020 1.610 0.020 -NMQ OA3 PA single 1.610 0.020 1.610 0.020 -NMQ OA1 PA deloc 1.510 0.020 1.510 0.020 -NMQ OA2 PA deloc 1.510 0.020 1.510 0.020 -NMQ PA OE2 single 1.610 0.020 1.610 0.020 -NMQ OE2 CA1 single 1.426 0.020 1.426 0.020 -NMQ CA2 NA3 single 1.469 0.020 1.469 0.020 -NMQ NA3 C1 single 1.405 0.020 1.405 0.020 -NMQ CA3 NA3 single 1.469 0.020 1.469 0.020 -NMQ CA1 CA2 single 1.524 0.020 1.524 0.020 -NMQ HA21 CA2 single 1.089 0.010 0.989 0.005 -NMQ HA22 CA2 single 1.089 0.010 0.989 0.005 -NMQ HA11 CA1 single 1.089 0.010 0.989 0.005 -NMQ HA12 CA1 single 1.089 0.010 0.989 0.005 -NMQ C1 C6 double 1.390 0.020 1.390 0.020 -NMQ C1 C2 single 1.487 0.020 1.487 0.020 -NMQ C6 C5 single 1.390 0.020 1.390 0.020 -NMQ H6 C6 single 1.082 0.013 0.975 0.010 -NMQ C5 C4 double 1.390 0.020 1.390 0.020 -NMQ H5 C5 single 1.082 0.013 0.975 0.010 -NMQ C4 C3 single 1.390 0.020 1.390 0.020 -NMQ H4 C4 single 1.082 0.013 0.975 0.010 -NMQ C3 C2 double 1.390 0.020 1.390 0.020 -NMQ H3 C3 single 1.082 0.013 0.975 0.010 -NMQ C2 N2 single 1.400 0.020 1.400 0.020 -NMQ O2A N2 single 1.400 0.020 1.400 0.020 -NMQ N2 O2B double 1.220 0.020 1.220 0.020 -NMQ HA31 CA3 single 1.089 0.010 0.989 0.005 -NMQ HA32 CA3 single 1.089 0.010 0.989 0.005 -NMQ HA33 CA3 single 1.089 0.010 0.989 0.005 +NMQ BE F1 SINGLE n 1.55 0.03 1.55 0.03 +NMQ BE F2 SINGLE n 1.55 0.03 1.55 0.03 +NMQ BE F3 SINGLE n 1.55 0.03 1.55 0.03 +NMQ BE OB3 SINGLE n 1.63 0.03 1.63 0.03 +NMQ PB OB1 DOUBLE n 1.516 0.0200 1.516 0.0200 +NMQ PB OB2 SINGLE n 1.516 0.0200 1.516 0.0200 +NMQ PB OB3 SINGLE n 1.516 0.0200 1.516 0.0200 +NMQ PB OA3 SINGLE n 1.620 0.0143 1.620 0.0143 +NMQ OA3 PA SINGLE n 1.601 0.0120 1.601 0.0120 +NMQ PA OA1 SINGLE n 1.485 0.0100 1.485 0.0100 +NMQ PA OA2 DOUBLE n 1.485 0.0100 1.485 0.0100 +NMQ PA OE2 SINGLE n 1.592 0.0137 1.592 0.0137 +NMQ OE2 CA1 SINGLE n 1.421 0.0188 1.421 0.0188 +NMQ NA3 CA2 SINGLE n 1.461 0.0100 1.461 0.0100 +NMQ NA3 C1 SINGLE n 1.402 0.0200 1.402 0.0200 +NMQ NA3 CA3 SINGLE n 1.454 0.0100 1.454 0.0100 +NMQ CA2 CA1 SINGLE n 1.518 0.0133 1.518 0.0133 +NMQ C1 C6 DOUBLE y 1.403 0.0139 1.403 0.0139 +NMQ C1 C2 SINGLE y 1.407 0.0170 1.407 0.0170 +NMQ C6 C5 SINGLE y 1.380 0.0132 1.380 0.0132 +NMQ C5 C4 DOUBLE y 1.383 0.0151 1.383 0.0151 +NMQ C4 C3 SINGLE y 1.380 0.0132 1.380 0.0132 +NMQ C3 C2 DOUBLE y 1.389 0.0144 1.389 0.0144 +NMQ C2 N2 SINGLE n 1.452 0.0174 1.452 0.0174 +NMQ N2 O2A SINGLE n 1.222 0.0124 1.222 0.0124 +NMQ N2 O2B DOUBLE n 1.222 0.0124 1.222 0.0124 +NMQ CA2 HA21 SINGLE n 1.092 0.0100 0.978 0.0140 +NMQ CA2 HA22 SINGLE n 1.092 0.0100 0.978 0.0140 +NMQ CA1 HA11 SINGLE n 1.092 0.0100 0.984 0.0151 +NMQ CA1 HA12 SINGLE n 1.092 0.0100 0.984 0.0151 +NMQ C6 H6 SINGLE n 1.085 0.0150 0.945 0.0200 +NMQ C5 H5 SINGLE n 1.085 0.0150 0.943 0.0182 +NMQ C4 H4 SINGLE n 1.085 0.0150 0.943 0.0182 +NMQ C3 H3 SINGLE n 1.085 0.0150 0.945 0.0200 +NMQ CA3 HA31 SINGLE n 1.092 0.0100 0.973 0.0189 +NMQ CA3 HA32 SINGLE n 1.092 0.0100 0.973 0.0189 +NMQ CA3 HA33 SINGLE n 1.092 0.0100 0.973 0.0189 loop_ _chem_comp_angle.comp_id @@ -156,69 +199,69 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NMQ O2B N2 O2A 120.000 3.000 -NMQ O2B N2 C2 120.000 3.000 -NMQ O2A N2 C2 120.000 3.000 -NMQ N2 C2 C3 120.000 3.000 -NMQ N2 C2 C1 120.000 3.000 -NMQ C3 C2 C1 120.000 3.000 -NMQ C2 C3 H3 120.000 3.000 -NMQ C2 C3 C4 120.000 3.000 -NMQ H3 C3 C4 120.000 3.000 -NMQ C3 C4 H4 120.000 3.000 -NMQ C3 C4 C5 120.000 3.000 -NMQ H4 C4 C5 120.000 3.000 -NMQ C4 C5 H5 120.000 3.000 -NMQ C4 C5 C6 120.000 3.000 -NMQ H5 C5 C6 120.000 3.000 -NMQ C5 C6 H6 120.000 3.000 -NMQ C5 C6 C1 120.000 3.000 -NMQ H6 C6 C1 120.000 3.000 -NMQ C2 C1 NA3 120.000 3.000 -NMQ C2 C1 C6 120.000 3.000 -NMQ NA3 C1 C6 120.000 3.000 -NMQ C1 NA3 CA3 109.500 3.000 -NMQ C1 NA3 CA2 109.500 3.000 -NMQ CA3 NA3 CA2 109.470 3.000 -NMQ NA3 CA3 HA33 109.470 3.000 -NMQ NA3 CA3 HA32 109.470 3.000 -NMQ NA3 CA3 HA31 109.470 3.000 -NMQ HA33 CA3 HA32 109.470 3.000 -NMQ HA33 CA3 HA31 109.470 3.000 -NMQ HA32 CA3 HA31 109.470 3.000 -NMQ NA3 CA2 HA21 109.470 3.000 -NMQ NA3 CA2 HA22 109.470 3.000 -NMQ NA3 CA2 CA1 109.470 3.000 -NMQ HA21 CA2 HA22 107.900 3.000 -NMQ HA21 CA2 CA1 109.470 3.000 -NMQ HA22 CA2 CA1 109.470 3.000 -NMQ CA2 CA1 HA11 109.470 3.000 -NMQ CA2 CA1 HA12 109.470 3.000 -NMQ CA2 CA1 OE2 109.470 3.000 -NMQ HA11 CA1 HA12 107.900 3.000 -NMQ HA11 CA1 OE2 109.470 3.000 -NMQ HA12 CA1 OE2 109.470 3.000 -NMQ CA1 OE2 PA 120.500 3.000 -NMQ OE2 PA OA1 108.200 3.000 -NMQ OE2 PA OA2 108.200 3.000 -NMQ OE2 PA OA3 102.600 3.000 -NMQ OA1 PA OA2 119.900 3.000 -NMQ OA1 PA OA3 108.200 3.000 -NMQ OA2 PA OA3 108.200 3.000 -NMQ PA OA3 PB 120.500 3.000 -NMQ OA3 PB OB1 108.200 3.000 -NMQ OA3 PB OB2 108.200 3.000 -NMQ OA3 PB OB3 102.600 3.000 -NMQ OB1 PB OB2 119.900 3.000 -NMQ OB1 PB OB3 108.200 3.000 -NMQ OB2 PB OB3 108.200 3.000 -NMQ PB OB3 BE 120.000 3.000 -NMQ OB3 BE F1 120.000 3.000 -NMQ OB3 BE F2 120.000 3.000 -NMQ OB3 BE F3 120.000 3.000 -NMQ F1 BE F2 120.000 3.000 -NMQ F1 BE F3 120.000 3.000 -NMQ F2 BE F3 120.000 3.000 +NMQ BE OB3 PB 109.47 5.0 +NMQ OB1 PB OB2 112.609 3.00 +NMQ OB1 PB OB3 112.609 3.00 +NMQ OB1 PB OA3 106.004 3.00 +NMQ OB2 PB OB3 112.609 3.00 +NMQ OB2 PB OA3 106.004 3.00 +NMQ OB3 PB OA3 106.004 3.00 +NMQ PB OA3 PA 132.613 3.00 +NMQ OA3 PA OA1 109.053 3.00 +NMQ OA3 PA OA2 109.053 3.00 +NMQ OA3 PA OE2 100.260 3.00 +NMQ OA1 PA OA2 118.805 3.00 +NMQ OA1 PA OE2 108.662 3.00 +NMQ OA2 PA OE2 108.662 3.00 +NMQ PA OE2 CA1 119.008 2.40 +NMQ CA2 NA3 C1 121.803 1.71 +NMQ CA2 NA3 CA3 117.452 1.50 +NMQ C1 NA3 CA3 120.745 3.00 +NMQ NA3 CA2 CA1 113.232 2.34 +NMQ NA3 CA2 HA21 109.077 1.50 +NMQ NA3 CA2 HA22 109.077 1.50 +NMQ CA1 CA2 HA21 108.966 1.50 +NMQ CA1 CA2 HA22 108.966 1.50 +NMQ HA21 CA2 HA22 107.750 1.50 +NMQ OE2 CA1 CA2 109.008 3.00 +NMQ OE2 CA1 HA11 109.451 1.50 +NMQ OE2 CA1 HA12 109.451 1.50 +NMQ CA2 CA1 HA11 109.569 1.50 +NMQ CA2 CA1 HA12 109.569 1.50 +NMQ HA11 CA1 HA12 108.575 3.00 +NMQ NA3 C1 C6 121.964 1.50 +NMQ NA3 C1 C2 122.020 3.00 +NMQ C6 C1 C2 116.016 2.08 +NMQ C1 C6 C5 121.464 1.50 +NMQ C1 C6 H6 118.954 1.50 +NMQ C5 C6 H6 119.582 1.50 +NMQ C6 C5 C4 121.028 1.50 +NMQ C6 C5 H5 119.335 1.50 +NMQ C4 C5 H5 119.638 1.50 +NMQ C5 C4 C3 121.028 1.50 +NMQ C5 C4 H4 119.638 1.50 +NMQ C3 C4 H4 119.335 1.50 +NMQ C4 C3 C2 120.750 1.50 +NMQ C4 C3 H3 119.825 1.50 +NMQ C2 C3 H3 119.425 1.50 +NMQ C1 C2 C3 119.715 3.00 +NMQ C1 C2 N2 122.766 1.50 +NMQ C3 C2 N2 117.519 1.50 +NMQ C2 N2 O2A 118.450 1.50 +NMQ C2 N2 O2B 118.450 1.50 +NMQ O2A N2 O2B 123.101 1.50 +NMQ NA3 CA3 HA31 109.649 1.50 +NMQ NA3 CA3 HA32 109.649 1.50 +NMQ NA3 CA3 HA33 109.649 1.50 +NMQ HA31 CA3 HA32 109.349 2.63 +NMQ HA31 CA3 HA33 109.349 2.63 +NMQ HA32 CA3 HA33 109.349 2.63 +NMQ F1 BE F2 109.47 5.0 +NMQ F1 BE F3 109.47 5.0 +NMQ F1 BE OB3 109.47 5.0 +NMQ F2 BE F3 109.47 5.0 +NMQ F2 BE OB3 109.47 5.0 +NMQ F3 BE OB3 109.47 5.0 loop_ _chem_comp_tor.comp_id @@ -230,23 +273,21 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -NMQ var_1 O2B N2 C2 C1 -0.470 20.000 1 -NMQ CONST_1 N2 C2 C3 C4 180.000 0.000 0 -NMQ CONST_2 C2 C3 C4 C5 0.000 0.000 0 -NMQ CONST_3 C3 C4 C5 C6 0.000 0.000 0 -NMQ CONST_4 C4 C5 C6 C1 0.000 0.000 0 -NMQ CONST_5 N2 C2 C1 NA3 0.000 0.000 0 -NMQ CONST_6 C2 C1 C6 C5 0.000 0.000 0 -NMQ var_2 C2 C1 NA3 CA2 -120.247 20.000 1 -NMQ var_3 C1 NA3 CA3 HA31 -59.848 20.000 1 -NMQ var_4 C1 NA3 CA2 CA1 81.849 20.000 1 -NMQ var_5 NA3 CA2 CA1 OE2 65.710 20.000 3 -NMQ var_6 CA2 CA1 OE2 PA -179.983 20.000 1 -NMQ var_7 CA1 OE2 PA OA3 -179.995 20.000 1 -NMQ var_8 OE2 PA OA3 PB 179.964 20.000 1 -NMQ var_9 PA OA3 PB OB3 -179.991 20.000 1 -NMQ var_10 OA3 PB OB3 BE 179.981 20.000 1 -NMQ var_11 PB OB3 BE F3 59.997 20.000 1 +NMQ sp3_sp3_1 CA2 CA1 OE2 PA 180.000 10.0 3 +NMQ sp2_sp3_1 CA3 NA3 CA2 CA1 -60.000 20.0 6 +NMQ sp2_sp2_1 C6 C1 NA3 CA2 180.000 5.0 2 +NMQ sp2_sp3_2 CA2 NA3 CA3 HA31 0.000 20.0 6 +NMQ sp3_sp3_2 OE2 CA1 CA2 NA3 180.000 10.0 3 +NMQ const_0 NA3 C1 C6 C5 180.000 0.0 1 +NMQ const_1 NA3 C1 C2 N2 0.000 0.0 1 +NMQ const_2 C4 C5 C6 C1 0.000 0.0 1 +NMQ const_3 C3 C4 C5 C6 0.000 0.0 1 +NMQ const_4 C2 C3 C4 C5 0.000 0.0 1 +NMQ const_5 N2 C2 C3 C4 180.000 0.0 1 +NMQ sp2_sp2_2 C1 C2 N2 O2A 180.000 5.0 2 +NMQ sp3_sp3_3 PA OA3 PB OB1 60.000 10.0 3 +NMQ sp3_sp3_4 PB OA3 PA OA1 180.000 10.0 3 +NMQ sp3_sp3_5 CA1 OE2 PA OA3 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -256,27 +297,54 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -NMQ chir_01 NA3 CA2 C1 CA3 negativ -NMQ chir_02 BE OB3 F1 F2 both +NMQ chir_1 PB OA3 OB2 OB3 both +NMQ chir_2 PA OA3 OE2 OA1 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -NMQ plan-1 C1 0.020 +NMQ plan-1 C1 0.020 +NMQ plan-1 C2 0.020 +NMQ plan-1 C3 0.020 +NMQ plan-1 C4 0.020 +NMQ plan-1 C5 0.020 +NMQ plan-1 C6 0.020 +NMQ plan-1 H3 0.020 +NMQ plan-1 H4 0.020 +NMQ plan-1 H5 0.020 +NMQ plan-1 H6 0.020 +NMQ plan-1 N2 0.020 NMQ plan-1 NA3 0.020 -NMQ plan-1 C6 0.020 -NMQ plan-1 C2 0.020 -NMQ plan-1 C5 0.020 -NMQ plan-1 C4 0.020 -NMQ plan-1 C3 0.020 -NMQ plan-1 H6 0.020 -NMQ plan-1 H5 0.020 -NMQ plan-1 H4 0.020 -NMQ plan-1 H3 0.020 -NMQ plan-1 N2 0.020 -NMQ plan-2 N2 0.020 -NMQ plan-2 C2 0.020 -NMQ plan-2 O2A 0.020 -NMQ plan-2 O2B 0.020 +NMQ plan-2 C1 0.020 +NMQ plan-2 CA2 0.020 +NMQ plan-2 CA3 0.020 +NMQ plan-2 NA3 0.020 +NMQ plan-3 C2 0.020 +NMQ plan-3 N2 0.020 +NMQ plan-3 O2A 0.020 +NMQ plan-3 O2B 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +NMQ ring-1 C1 YES +NMQ ring-1 C6 YES +NMQ ring-1 C5 YES +NMQ ring-1 C4 YES +NMQ ring-1 C3 YES +NMQ ring-1 C2 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NMQ acedrg 311 'dictionary generator' +NMQ 'acedrg_database' 12 'data source' +NMQ rdkit 2019.09.1 'Chemoinformatics tool' +NMQ servalcat 0.4.93 'optimization tool' +NMQ metalCoord 0.1.63 'metal coordination analysis' diff --git a/n/NOB.cif b/n/NOB.cif index 012b2bb24..c1ca2ae29 100644 --- a/n/NOB.cif +++ b/n/NOB.cif @@ -7,29 +7,30 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NOB NOB '(dihydroxyboranyloxy-hydroxy-boranyl' NON-POLYMER 11 8 . +NOB NOB (dihydroxyboranyloxy-hydroxy-boranyl)oxylithium NON-POLYMER 10 7 . data_comp_NOB loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NOB LI LI LI 0.000 0.000 0.000 0.000 -NOB OB5 O O2 0.000 -1.318 0.959 0.001 -NOB B2 B B 0.000 -2.549 0.249 0.001 -NOB OB4 O OH1 0.000 -2.549 -1.171 0.000 -NOB HOB4 H H 0.000 -1.712 -1.619 -0.001 -NOB OB2 O O2 0.000 -3.778 0.960 0.002 -NOB B1 B B 0.000 -4.927 0.125 0.002 -NOB OB3 O OH1 0.000 -6.224 0.703 -0.003 -NOB HOB3 H H 0.000 -6.974 0.121 -0.007 -NOB OB1 O OH1 0.000 -4.778 -1.287 0.001 -NOB HOB1 H H 0.000 -5.565 -1.820 0.000 +NOB LI LI LI LI 1.00 29.214 85.543 -61.779 +NOB B1 B1 B B 0 29.732 88.895 -58.458 +NOB B2 B2 B B 0 29.145 86.546 -59.256 +NOB OB1 OB1 O OH1 0 30.719 88.549 -57.590 +NOB OB2 OB2 O O 0 29.082 87.916 -59.162 +NOB OB3 OB3 O OH1 0 29.392 90.200 -58.626 +NOB OB4 OB4 O OH1 0 30.048 85.865 -58.502 +NOB OB5 OB5 O OB -1 28.306 85.884 -60.099 +NOB HOB1 HOB1 H H 0 31.067 89.216 -57.196 +NOB HOB3 HOB3 H H 0 28.765 90.313 -59.188 +NOB HOB4 HOB4 H H 0 30.020 85.024 -58.621 loop_ _chem_comp_tree.comp_id @@ -37,37 +38,53 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -NOB LI n/a OB5 START -NOB OB5 LI B2 . -NOB B2 OB5 OB2 . -NOB OB4 B2 HOB4 . -NOB HOB4 OB4 . . -NOB OB2 B2 B1 . -NOB B1 OB2 OB1 . -NOB OB3 B1 HOB3 . -NOB HOB3 OB3 . . -NOB OB1 B1 HOB1 . -NOB HOB1 OB1 . END +NOB LI n/a OB5 START +NOB OB5 LI B2 . +NOB B2 OB5 OB2 . +NOB OB4 B2 HOB4 . +NOB HOB4 OB4 . . +NOB OB2 B2 B1 . +NOB B1 OB2 OB1 . +NOB OB3 B1 HOB3 . +NOB HOB3 OB3 . . +NOB OB1 B1 HOB1 . +NOB HOB1 OB1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NOB B1 B(OB)(OH)2 +NOB B2 B(OB)(OH)(O) +NOB OB1 O(BOO)(H) +NOB OB2 O(BOO)2 +NOB OB3 O(BOO)(H) +NOB OB4 O(BOO)(H) +NOB OB5 O(BOO) +NOB HOB1 H(OB) +NOB HOB3 H(OB) +NOB HOB4 H(OB) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NOB OB1 B1 single 1.535 0.020 1.535 0.020 -NOB B1 OB2 single 1.434 0.020 1.434 0.020 -NOB OB3 B1 single 1.535 0.020 1.535 0.020 -NOB OB2 B2 single 1.434 0.020 1.434 0.020 -NOB OB4 B2 single 1.535 0.020 1.535 0.020 -NOB B2 OB5 single 1.434 0.020 1.434 0.020 -NOB OB5 LI single 1.835 0.020 1.835 0.020 -NOB HOB1 OB1 single 0.970 0.012 0.967 0.020 -NOB HOB3 OB3 single 0.970 0.012 0.967 0.020 -NOB HOB4 OB4 single 0.970 0.012 0.967 0.020 +NOB OB5 LI SINGLE n 1.94 0.2 1.94 0.2 +NOB B1 OB1 SINGLE n 1.358 0.0125 1.358 0.0125 +NOB B1 OB2 SINGLE n 1.369 0.0191 1.369 0.0191 +NOB B1 OB3 SINGLE n 1.358 0.0125 1.358 0.0125 +NOB B2 OB2 SINGLE n 1.375 0.0200 1.375 0.0200 +NOB B2 OB4 SINGLE n 1.358 0.0125 1.358 0.0125 +NOB B2 OB5 SINGLE n 1.360 0.0200 1.360 0.0200 +NOB OB1 HOB1 SINGLE n 0.966 0.0059 0.849 0.0200 +NOB OB3 HOB3 SINGLE n 0.966 0.0059 0.849 0.0200 +NOB OB4 HOB4 SINGLE n 0.966 0.0059 0.849 0.0200 loop_ _chem_comp_angle.comp_id @@ -76,17 +93,17 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NOB LI OB5 B2 120.000 3.000 -NOB OB5 B2 OB4 120.000 3.000 -NOB OB5 B2 OB2 120.000 3.000 -NOB OB4 B2 OB2 120.000 3.000 -NOB B2 OB4 HOB4 120.000 3.000 -NOB B2 OB2 B1 120.000 3.000 -NOB OB2 B1 OB3 120.000 3.000 -NOB OB2 B1 OB1 120.000 3.000 -NOB OB3 B1 OB1 120.000 3.000 -NOB B1 OB3 HOB3 120.000 3.000 -NOB B1 OB1 HOB1 120.000 3.000 +NOB LI OB5 B2 109.47 5.0 +NOB OB1 B1 OB2 120.003 3.00 +NOB OB1 B1 OB3 119.995 3.00 +NOB OB2 B1 OB3 120.005 3.00 +NOB OB2 B2 OB4 119.732 3.00 +NOB OB2 B2 OB5 120.134 3.00 +NOB OB4 B2 OB5 120.134 3.00 +NOB B1 OB1 HOB1 112.489 3.00 +NOB B1 OB2 B2 136.493 3.00 +NOB B1 OB3 HOB3 112.489 3.00 +NOB B2 OB4 HOB4 112.710 3.00 loop_ _chem_comp_tor.comp_id @@ -98,9 +115,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -NOB var_1 LI OB5 B2 OB2 179.984 20.000 1 -NOB var_2 OB5 B2 OB4 HOB4 -0.024 20.000 1 -NOB var_3 OB5 B2 OB2 B1 -179.989 20.000 1 -NOB var_4 B2 OB2 B1 OB1 0.042 20.000 1 -NOB var_5 OB2 B1 OB3 HOB3 179.719 20.000 1 -NOB var_6 OB2 B1 OB1 HOB1 -179.995 20.000 1 +NOB sp2_sp2_1 OB2 B1 OB1 HOB1 180.000 5.0 2 +NOB sp2_sp2_2 OB1 B1 OB2 B2 180.000 5.0 2 +NOB sp2_sp2_3 OB1 B1 OB3 HOB3 180.000 5.0 2 +NOB sp2_sp2_4 OB4 B2 OB2 B1 180.000 5.0 2 +NOB sp2_sp2_5 OB2 B2 OB4 HOB4 180.000 5.0 2 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +NOB plan-1 B1 0.020 +NOB plan-1 OB1 0.020 +NOB plan-1 OB2 0.020 +NOB plan-1 OB3 0.020 +NOB plan-2 B2 0.020 +NOB plan-2 OB2 0.020 +NOB plan-2 OB4 0.020 +NOB plan-2 OB5 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NOB acedrg 311 'dictionary generator' +NOB 'acedrg_database' 12 'data source' +NOB rdkit 2019.09.1 'Chemoinformatics tool' +NOB servalcat 0.4.93 'optimization tool' +NOB metalCoord 0.1.63 'metal coordination analysis' diff --git a/n/NOF.cif b/n/NOF.cif new file mode 100644 index 000000000..33deeae67 --- /dev/null +++ b/n/NOF.cif @@ -0,0 +1,708 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +NOF NOF . NON-POLYMER 90 45 . + +data_comp_NOF +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +NOF IR1 IR1 IR IR 3.00 2.732 -25.065 14.536 +NOF N1 N1 N NRD6 1 3.236 -23.717 12.957 +NOF N3 N3 N NH1 0 12.147 -28.284 5.675 +NOF C4 C4 C CH3 0 0.499 -23.963 16.655 +NOF C5 C5 C CR5 0 2.048 -26.070 16.330 +NOF C6 C6 C CH3 0 0.974 -27.125 16.352 +NOF C7 C7 C CR5 -1 3.458 -26.274 16.175 +NOF C8 C8 C CH3 0 4.190 -27.578 16.005 +NOF C10 C10 C CH3 0 5.572 -24.715 16.111 +NOF C13 C13 C CR16 0 4.976 -26.239 11.006 +NOF C15 C15 C CR16 0 5.691 -25.486 10.127 +NOF C17 C17 C CR16 0 4.642 -22.045 11.192 +NOF C20 C20 C C 0 6.653 -23.677 7.882 +NOF C21 C21 C CH2 0 7.806 -22.937 7.225 +NOF C22 C22 C CH2 0 8.798 -23.856 6.506 +NOF C24 C24 C CH2 0 10.356 -25.927 6.691 +NOF C26 C26 C CH1 0 11.690 -28.220 7.048 +NOF C28 C28 C CH1 0 12.958 -28.648 7.835 +NOF C1 C1 C CR5 0 3.083 -23.998 16.394 +NOF C2 C2 C CH3 0 3.359 -22.524 16.523 +NOF C3 C3 C CR5 0 1.820 -24.661 16.467 +NOF C9 C9 C CR5 0 4.096 -24.992 16.209 +NOF C11 C11 C CR6 0 4.209 -25.661 11.988 +NOF C12 C12 C CR66 0 4.063 -24.243 12.013 +NOF C14 C14 C CR66 0 4.800 -23.446 11.106 +NOF C16 C16 C CR6 0 5.670 -24.113 10.164 +NOF C18 C18 C CR16 0 3.089 -22.412 12.962 +NOF C19 C19 C CR16 0 3.779 -21.534 12.113 +NOF N2 N2 N NH1 0 6.399 -23.367 9.190 +NOF O1 O1 O O 0 5.947 -24.463 7.236 +NOF C23 C23 C CH2 0 9.666 -24.756 7.404 +NOF C25 C25 C CH1 0 11.250 -26.809 7.570 +NOF S1 S1 S S2 0 12.837 -25.994 7.925 +NOF C27 C27 C CH2 0 13.434 -27.486 8.706 +NOF N4 N4 N NH1 0 13.888 -28.983 6.779 +NOF C29 C29 C CR5 0 13.408 -28.737 5.547 +NOF O2 O2 O O 0 14.017 -28.904 4.480 +NOF N5 N5 N N -1 3.347 -26.302 12.886 +NOF C30 C30 C C 0 2.588 -27.446 12.628 +NOF O3 O3 O O 0 2.091 -28.147 13.478 +NOF O4 O4 O O 0 2.426 -27.556 11.288 +NOF C31 C31 C CT 0 1.465 -28.406 10.535 +NOF C32 C32 C CH3 0 0.754 -29.548 11.262 +NOF C33 C33 C CH3 0 0.478 -27.344 10.058 +NOF C34 C34 C CH3 0 2.339 -28.922 9.398 +NOF CL46 CL46 CL CL -1 0.592 -25.096 13.449 +NOF H1 H1 H H 0 11.672 -28.069 4.988 +NOF H2 H2 H H 0 0.569 -23.321 17.380 +NOF H3 H3 H H 0 -0.196 -24.603 16.871 +NOF H4 H4 H H 0 0.260 -23.495 15.839 +NOF H5 H5 H H 0 0.312 -26.910 17.028 +NOF H6 H6 H H 0 1.359 -27.991 16.560 +NOF H7 H7 H H 0 0.542 -27.169 15.484 +NOF H8 H8 H H 0 4.860 -27.491 15.308 +NOF H9 H9 H H 0 3.571 -28.282 15.756 +NOF H10 H10 H H 0 4.626 -27.817 16.839 +NOF H11 H11 H H 0 5.725 -23.865 15.669 +NOF H12 H12 H H 0 6.011 -25.410 15.597 +NOF H13 H13 H H 0 5.957 -24.685 17.003 +NOF H14 H14 H H 0 5.062 -27.177 10.975 +NOF H15 H15 H H 0 6.261 -25.931 9.505 +NOF H16 H16 H H 0 5.096 -21.476 10.596 +NOF H17 H17 H H 0 8.291 -22.419 7.903 +NOF H18 H18 H H 0 7.439 -22.301 6.575 +NOF H19 H19 H H 0 9.398 -23.300 5.962 +NOF H20 H20 H H 0 8.294 -24.427 5.884 +NOF H21 H21 H H 0 10.902 -25.567 5.961 +NOF H22 H22 H H 0 9.663 -26.492 6.287 +NOF H23 H23 H H 0 10.965 -28.876 7.186 +NOF H24 H24 H H 0 12.772 -29.444 8.389 +NOF H25 H25 H H 0 3.930 -22.368 17.292 +NOF H26 H26 H H 0 2.532 -22.032 16.640 +NOF H27 H27 H H 0 3.808 -22.204 15.726 +NOF H28 H28 H H 0 2.513 -22.040 13.607 +NOF H29 H29 H H 0 3.648 -20.605 12.182 +NOF H30 H30 H H 0 6.752 -22.621 9.493 +NOF H31 H31 H H 0 9.104 -25.118 8.125 +NOF H32 H32 H H 0 10.351 -24.194 7.828 +NOF H33 H33 H H 0 10.776 -26.946 8.441 +NOF H34 H34 H H 0 14.422 -27.477 8.761 +NOF H35 H35 H H 0 13.068 -27.568 9.622 +NOF H36 H36 H H 0 14.677 -29.308 6.908 +NOF H37 H37 H H 0 0.196 -30.044 10.635 +NOF H38 H38 H H 0 0.191 -29.190 11.971 +NOF H39 H39 H H 0 1.412 -30.149 11.653 +NOF H40 H40 H H 0 0.953 -26.642 9.579 +NOF H41 H41 H H 0 0.024 -26.952 10.825 +NOF H42 H42 H H 0 -0.181 -27.746 9.464 +NOF H43 H43 H H 0 1.794 -29.415 8.758 +NOF H44 H44 H H 0 3.026 -29.511 9.755 +NOF H45 H45 H H 0 2.769 -28.174 8.946 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NOF N1 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +NOF N3 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +NOF C4 C(C[5a]C[5a]2)(H)3 +NOF C5 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +NOF C6 C(C[5a]C[5a]2)(H)3 +NOF C7 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +NOF C8 C(C[5a]C[5a]2)(H)3 +NOF C10 C(C[5a]C[5a]2)(H)3 +NOF C13 C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]H)(H){1|C<3>,1|N<2>,1|N<3>} +NOF C15 C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]H)(H){1|N<2>,2|C<3>} +NOF C17 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +NOF C20 C(NC[6a]H)(CCHH)(O) +NOF C21 C(CCHH)(CNO)(H)2 +NOF C22 C(CCHH)2(H)2 +NOF C24 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +NOF C26 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +NOF C28 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +NOF C1 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +NOF C2 C(C[5a]C[5a]2)(H)3 +NOF C3 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +NOF C9 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +NOF C11 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(NC){1|H<1>,3|C<3>} +NOF C12 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]N)(N[6a]C[6a]){1|N<3>,2|C<3>,3|H<1>} +NOF C14 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|N<2>,2|C<3>,2|H<1>} +NOF C16 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(NCH){1|N<2>,2|C<3>,2|H<1>} +NOF C18 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +NOF C19 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +NOF N2 N(C[6a]C[6a,6a]C[6a])(CCO)(H) +NOF O1 O(CCN) +NOF C23 C(CC[5]HH)(CCHH)(H)2 +NOF C25 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +NOF S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +NOF C27 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +NOF N4 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +NOF C29 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +NOF O2 O(C[5]N[5]2) +NOF N5 N(C[6a]C[6a,6a]C[6a])(COO) +NOF C30 C(NC[6a])(OC)(O) +NOF O3 O(CNO) +NOF O4 O(CC3)(CNO) +NOF C31 C(CH3)3(OC) +NOF C32 C(CCCO)(H)3 +NOF C33 C(CCCO)(H)3 +NOF C34 C(CCCO)(H)3 +NOF CL46 Cl +NOF H1 H(N[5]C[5,5]C[5]) +NOF H2 H(CC[5a]HH) +NOF H3 H(CC[5a]HH) +NOF H4 H(CC[5a]HH) +NOF H5 H(CC[5a]HH) +NOF H6 H(CC[5a]HH) +NOF H7 H(CC[5a]HH) +NOF H8 H(CC[5a]HH) +NOF H9 H(CC[5a]HH) +NOF H10 H(CC[5a]HH) +NOF H11 H(CC[5a]HH) +NOF H12 H(CC[5a]HH) +NOF H13 H(CC[5a]HH) +NOF H14 H(C[6a]C[6a]2) +NOF H15 H(C[6a]C[6a]2) +NOF H16 H(C[6a]C[6a,6a]C[6a]) +NOF H17 H(CCCH) +NOF H18 H(CCCH) +NOF H19 H(CCCH) +NOF H20 H(CCCH) +NOF H21 H(CC[5]CH) +NOF H22 H(CC[5]CH) +NOF H23 H(C[5,5]C[5,5]C[5]N[5]) +NOF H24 H(C[5,5]C[5,5]C[5]N[5]) +NOF H25 H(CC[5a]HH) +NOF H26 H(CC[5a]HH) +NOF H27 H(CC[5a]HH) +NOF H28 H(C[6a]C[6a]N[6a]) +NOF H29 H(C[6a]C[6a]2) +NOF H30 H(NC[6a]C) +NOF H31 H(CCCH) +NOF H32 H(CCCH) +NOF H33 H(C[5]C[5,5]S[5]C) +NOF H34 H(C[5]C[5,5]S[5]H) +NOF H35 H(C[5]C[5,5]S[5]H) +NOF H36 H(N[5]C[5,5]C[5]) +NOF H37 H(CCHH) +NOF H38 H(CCHH) +NOF H39 H(CCHH) +NOF H40 H(CCHH) +NOF H41 H(CCHH) +NOF H42 H(CCHH) +NOF H43 H(CCHH) +NOF H44 H(CCHH) +NOF H45 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +NOF N1 IR1 SINGLE n 2.1 0.03 2.1 0.03 +NOF C5 IR1 SINGLE n 2.17 0.02 2.17 0.02 +NOF C7 IR1 SINGLE n 2.17 0.02 2.17 0.02 +NOF C1 IR1 SINGLE n 2.17 0.02 2.17 0.02 +NOF C3 IR1 SINGLE n 2.17 0.02 2.17 0.02 +NOF C9 IR1 SINGLE n 2.16 0.01 2.16 0.01 +NOF IR1 N5 SINGLE n 2.11 0.03 2.11 0.03 +NOF IR1 CL46 SINGLE n 2.4 0.02 2.4 0.02 +NOF N1 C12 DOUBLE y 1.363 0.0100 1.363 0.0100 +NOF N1 C18 SINGLE y 1.313 0.0131 1.313 0.0131 +NOF N3 C26 SINGLE n 1.446 0.0100 1.446 0.0100 +NOF N3 C29 SINGLE n 1.346 0.0100 1.346 0.0100 +NOF C4 C3 SINGLE n 1.500 0.0100 1.500 0.0100 +NOF C5 C6 SINGLE n 1.500 0.0100 1.500 0.0100 +NOF C5 C7 SINGLE y 1.404 0.0200 1.404 0.0200 +NOF C5 C3 DOUBLE y 1.404 0.0200 1.404 0.0200 +NOF C7 C8 SINGLE n 1.500 0.0100 1.500 0.0100 +NOF C7 C9 SINGLE y 1.404 0.0200 1.404 0.0200 +NOF C10 C9 SINGLE n 1.500 0.0100 1.500 0.0100 +NOF C13 C15 SINGLE y 1.363 0.0200 1.363 0.0200 +NOF C13 C11 DOUBLE y 1.373 0.0100 1.373 0.0100 +NOF C15 C16 DOUBLE y 1.368 0.0111 1.368 0.0111 +NOF C17 C14 DOUBLE y 1.411 0.0100 1.411 0.0100 +NOF C17 C19 SINGLE y 1.362 0.0100 1.362 0.0100 +NOF C20 C21 SINGLE n 1.513 0.0100 1.513 0.0100 +NOF C20 N2 SINGLE n 1.352 0.0131 1.352 0.0131 +NOF C20 O1 DOUBLE n 1.234 0.0150 1.234 0.0150 +NOF C21 C22 SINGLE n 1.517 0.0200 1.517 0.0200 +NOF C22 C23 SINGLE n 1.521 0.0200 1.521 0.0200 +NOF C24 C23 SINGLE n 1.530 0.0100 1.530 0.0100 +NOF C24 C25 SINGLE n 1.519 0.0178 1.519 0.0178 +NOF C26 C28 SINGLE n 1.547 0.0194 1.547 0.0194 +NOF C26 C25 SINGLE n 1.556 0.0200 1.556 0.0200 +NOF C28 C27 SINGLE n 1.529 0.0100 1.529 0.0100 +NOF C28 N4 SINGLE n 1.447 0.0100 1.447 0.0100 +NOF C1 C2 SINGLE n 1.500 0.0100 1.500 0.0100 +NOF C1 C3 SINGLE y 1.404 0.0200 1.404 0.0200 +NOF C1 C9 DOUBLE y 1.404 0.0200 1.404 0.0200 +NOF C11 C12 SINGLE y 1.430 0.0100 1.430 0.0100 +NOF C11 N5 SINGLE n 1.395 0.0100 1.395 0.0100 +NOF C12 C14 SINGLE y 1.415 0.0100 1.415 0.0100 +NOF C14 C16 SINGLE y 1.440 0.0100 1.440 0.0100 +NOF C16 N2 SINGLE n 1.420 0.0100 1.420 0.0100 +NOF C18 C19 DOUBLE y 1.402 0.0103 1.402 0.0103 +NOF C25 S1 SINGLE n 1.818 0.0148 1.818 0.0148 +NOF S1 C27 SINGLE n 1.787 0.0200 1.787 0.0200 +NOF N4 C29 SINGLE n 1.346 0.0100 1.346 0.0100 +NOF C29 O2 DOUBLE n 1.240 0.0100 1.240 0.0100 +NOF N5 C30 SINGLE n 1.371 0.0193 1.371 0.0193 +NOF C30 O3 DOUBLE n 1.209 0.0100 1.209 0.0100 +NOF C30 O4 SINGLE n 1.344 0.0106 1.344 0.0106 +NOF O4 C31 SINGLE n 1.477 0.0106 1.477 0.0106 +NOF C31 C32 SINGLE n 1.512 0.0126 1.512 0.0126 +NOF C31 C33 SINGLE n 1.512 0.0126 1.512 0.0126 +NOF C31 C34 SINGLE n 1.512 0.0126 1.512 0.0126 +NOF N3 H1 SINGLE n 1.013 0.0120 0.863 0.0172 +NOF C4 H2 SINGLE n 1.092 0.0100 0.971 0.0135 +NOF C4 H3 SINGLE n 1.092 0.0100 0.971 0.0135 +NOF C4 H4 SINGLE n 1.092 0.0100 0.971 0.0135 +NOF C6 H5 SINGLE n 1.092 0.0100 0.971 0.0135 +NOF C6 H6 SINGLE n 1.092 0.0100 0.971 0.0135 +NOF C6 H7 SINGLE n 1.092 0.0100 0.971 0.0135 +NOF C8 H8 SINGLE n 1.092 0.0100 0.971 0.0135 +NOF C8 H9 SINGLE n 1.092 0.0100 0.971 0.0135 +NOF C8 H10 SINGLE n 1.092 0.0100 0.971 0.0135 +NOF C10 H11 SINGLE n 1.092 0.0100 0.971 0.0135 +NOF C10 H12 SINGLE n 1.092 0.0100 0.971 0.0135 +NOF C10 H13 SINGLE n 1.092 0.0100 0.971 0.0135 +NOF C13 H14 SINGLE n 1.085 0.0150 0.943 0.0200 +NOF C15 H15 SINGLE n 1.085 0.0150 0.954 0.0200 +NOF C17 H16 SINGLE n 1.085 0.0150 0.942 0.0160 +NOF C21 H17 SINGLE n 1.092 0.0100 0.981 0.0172 +NOF C21 H18 SINGLE n 1.092 0.0100 0.981 0.0172 +NOF C22 H19 SINGLE n 1.092 0.0100 0.982 0.0161 +NOF C22 H20 SINGLE n 1.092 0.0100 0.982 0.0161 +NOF C24 H21 SINGLE n 1.092 0.0100 0.980 0.0163 +NOF C24 H22 SINGLE n 1.092 0.0100 0.980 0.0163 +NOF C26 H23 SINGLE n 1.092 0.0100 0.987 0.0184 +NOF C28 H24 SINGLE n 1.092 0.0100 0.987 0.0184 +NOF C2 H25 SINGLE n 1.092 0.0100 0.971 0.0135 +NOF C2 H26 SINGLE n 1.092 0.0100 0.971 0.0135 +NOF C2 H27 SINGLE n 1.092 0.0100 0.971 0.0135 +NOF C18 H28 SINGLE n 1.085 0.0150 0.942 0.0200 +NOF C19 H29 SINGLE n 1.085 0.0150 0.941 0.0183 +NOF N2 H30 SINGLE n 1.013 0.0120 0.879 0.0200 +NOF C23 H31 SINGLE n 1.092 0.0100 0.982 0.0163 +NOF C23 H32 SINGLE n 1.092 0.0100 0.982 0.0163 +NOF C25 H33 SINGLE n 1.092 0.0100 1.000 0.0100 +NOF C27 H34 SINGLE n 1.092 0.0100 0.990 0.0100 +NOF C27 H35 SINGLE n 1.092 0.0100 0.990 0.0100 +NOF N4 H36 SINGLE n 1.013 0.0120 0.863 0.0172 +NOF C32 H37 SINGLE n 1.092 0.0100 0.972 0.0176 +NOF C32 H38 SINGLE n 1.092 0.0100 0.972 0.0176 +NOF C32 H39 SINGLE n 1.092 0.0100 0.972 0.0176 +NOF C33 H40 SINGLE n 1.092 0.0100 0.972 0.0176 +NOF C33 H41 SINGLE n 1.092 0.0100 0.972 0.0176 +NOF C33 H42 SINGLE n 1.092 0.0100 0.972 0.0176 +NOF C34 H43 SINGLE n 1.092 0.0100 0.972 0.0176 +NOF C34 H44 SINGLE n 1.092 0.0100 0.972 0.0176 +NOF C34 H45 SINGLE n 1.092 0.0100 0.972 0.0176 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +NOF IR1 N1 C12 121.4645 5.0 +NOF IR1 N1 C18 121.4645 5.0 +NOF IR1 N5 C11 117.3255 5.0 +NOF IR1 N5 C30 117.3255 5.0 +NOF C12 N1 C18 117.071 1.50 +NOF C26 N3 C29 113.758 1.58 +NOF C26 N3 H1 124.258 3.00 +NOF C29 N3 H1 121.984 3.00 +NOF C3 C4 H2 109.590 1.50 +NOF C3 C4 H3 109.590 1.50 +NOF C3 C4 H4 109.590 1.50 +NOF H2 C4 H3 109.322 1.87 +NOF H2 C4 H4 109.322 1.87 +NOF H3 C4 H4 109.322 1.87 +NOF C6 C5 C7 126.000 3.00 +NOF C6 C5 C3 126.000 3.00 +NOF C7 C5 C3 108.000 1.50 +NOF C5 C6 H5 109.590 1.50 +NOF C5 C6 H6 109.590 1.50 +NOF C5 C6 H7 109.590 1.50 +NOF H5 C6 H6 109.322 1.87 +NOF H5 C6 H7 109.322 1.87 +NOF H6 C6 H7 109.322 1.87 +NOF C5 C7 C8 126.000 3.00 +NOF C5 C7 C9 108.000 1.50 +NOF C8 C7 C9 126.000 3.00 +NOF C7 C8 H8 109.590 1.50 +NOF C7 C8 H9 109.590 1.50 +NOF C7 C8 H10 109.590 1.50 +NOF H8 C8 H9 109.322 1.87 +NOF H8 C8 H10 109.322 1.87 +NOF H9 C8 H10 109.322 1.87 +NOF C9 C10 H11 109.590 1.50 +NOF C9 C10 H12 109.590 1.50 +NOF C9 C10 H13 109.590 1.50 +NOF H11 C10 H12 109.322 1.87 +NOF H11 C10 H13 109.322 1.87 +NOF H12 C10 H13 109.322 1.87 +NOF C15 C13 C11 120.799 1.50 +NOF C15 C13 H14 119.268 1.50 +NOF C11 C13 H14 119.933 1.50 +NOF C13 C15 C16 120.574 1.50 +NOF C13 C15 H15 119.442 1.50 +NOF C16 C15 H15 119.984 1.50 +NOF C14 C17 C19 119.048 1.50 +NOF C14 C17 H16 120.105 1.50 +NOF C19 C17 H16 120.846 1.50 +NOF C21 C20 N2 114.523 1.50 +NOF C21 C20 O1 122.376 1.50 +NOF N2 C20 O1 123.101 1.50 +NOF C20 C21 C22 113.762 2.73 +NOF C20 C21 H17 108.881 1.50 +NOF C20 C21 H18 108.881 1.50 +NOF C22 C21 H17 108.951 1.50 +NOF C22 C21 H18 108.951 1.50 +NOF H17 C21 H18 107.827 1.56 +NOF C21 C22 C23 113.986 3.00 +NOF C21 C22 H19 108.843 1.50 +NOF C21 C22 H20 108.843 1.50 +NOF C23 C22 H19 108.606 1.80 +NOF C23 C22 H20 108.606 1.80 +NOF H19 C22 H20 107.566 1.82 +NOF C23 C24 C25 114.367 3.00 +NOF C23 C24 H21 108.645 1.50 +NOF C23 C24 H22 108.645 1.50 +NOF C25 C24 H21 108.636 1.50 +NOF C25 C24 H22 108.636 1.50 +NOF H21 C24 H22 107.591 1.50 +NOF N3 C26 C28 102.833 1.50 +NOF N3 C26 C25 114.000 3.00 +NOF N3 C26 H23 110.185 1.50 +NOF C28 C26 C25 108.461 1.50 +NOF C28 C26 H23 110.728 1.50 +NOF C25 C26 H23 110.742 1.50 +NOF C26 C28 C27 108.476 3.00 +NOF C26 C28 N4 102.833 1.50 +NOF C26 C28 H24 110.728 1.50 +NOF C27 C28 N4 114.000 3.00 +NOF C27 C28 H24 110.608 1.50 +NOF N4 C28 H24 110.185 1.50 +NOF C2 C1 C3 126.000 3.00 +NOF C2 C1 C9 126.000 3.00 +NOF C3 C1 C9 108.000 1.50 +NOF C1 C2 H25 109.590 1.50 +NOF C1 C2 H26 109.590 1.50 +NOF C1 C2 H27 109.590 1.50 +NOF H25 C2 H26 109.322 1.87 +NOF H25 C2 H27 109.322 1.87 +NOF H26 C2 H27 109.322 1.87 +NOF C4 C3 C5 126.000 3.00 +NOF C4 C3 C1 126.000 3.00 +NOF C5 C3 C1 108.000 1.50 +NOF C7 C9 C10 126.000 3.00 +NOF C7 C9 C1 108.000 1.50 +NOF C10 C9 C1 126.000 3.00 +NOF C13 C11 C12 120.020 1.50 +NOF C13 C11 N5 123.437 3.00 +NOF C12 C11 N5 116.544 3.00 +NOF N1 C12 C11 117.955 1.50 +NOF N1 C12 C14 122.347 1.50 +NOF C11 C12 C14 119.698 1.50 +NOF C17 C14 C12 119.048 1.50 +NOF C17 C14 C16 122.293 2.12 +NOF C12 C14 C16 118.660 1.50 +NOF C15 C16 C14 120.249 2.36 +NOF C15 C16 N2 120.507 3.00 +NOF C14 C16 N2 119.243 2.09 +NOF N1 C18 C19 123.842 1.50 +NOF N1 C18 H28 117.860 1.50 +NOF C19 C18 H28 118.298 1.50 +NOF C17 C19 C18 118.644 1.50 +NOF C17 C19 H29 120.785 1.50 +NOF C18 C19 H29 120.571 1.50 +NOF C20 N2 C16 127.065 3.00 +NOF C20 N2 H30 116.329 2.83 +NOF C16 N2 H30 116.605 3.00 +NOF C22 C23 C24 112.579 3.00 +NOF C22 C23 H31 108.661 1.50 +NOF C22 C23 H32 108.661 1.50 +NOF C24 C23 H31 109.093 1.50 +NOF C24 C23 H32 109.093 1.50 +NOF H31 C23 H32 107.572 1.94 +NOF C24 C25 C26 115.638 3.00 +NOF C24 C25 S1 112.468 3.00 +NOF C24 C25 H33 107.958 1.50 +NOF C26 C25 S1 104.439 3.00 +NOF C26 C25 H33 108.008 1.50 +NOF S1 C25 H33 107.905 1.50 +NOF C25 S1 C27 89.912 3.00 +NOF C28 C27 S1 106.405 3.00 +NOF C28 C27 H34 110.391 1.50 +NOF C28 C27 H35 110.391 1.50 +NOF S1 C27 H34 110.460 1.50 +NOF S1 C27 H35 110.460 1.50 +NOF H34 C27 H35 108.555 1.50 +NOF C28 N4 C29 113.758 1.58 +NOF C28 N4 H36 124.258 3.00 +NOF C29 N4 H36 121.984 3.00 +NOF N3 C29 N4 108.208 1.50 +NOF N3 C29 O2 125.896 1.55 +NOF N4 C29 O2 125.896 1.55 +NOF C11 N5 C30 125.349 3.00 +NOF N5 C30 O3 125.921 1.50 +NOF N5 C30 O4 109.691 1.50 +NOF O3 C30 O4 124.388 3.00 +NOF C30 O4 C31 120.901 1.50 +NOF O4 C31 C32 107.310 3.00 +NOF O4 C31 C33 107.310 3.00 +NOF O4 C31 C34 107.310 3.00 +NOF C32 C31 C33 111.556 1.74 +NOF C32 C31 C34 111.556 1.74 +NOF C33 C31 C34 111.556 1.74 +NOF C31 C32 H37 109.498 1.50 +NOF C31 C32 H38 109.498 1.50 +NOF C31 C32 H39 109.498 1.50 +NOF H37 C32 H38 109.423 1.92 +NOF H37 C32 H39 109.423 1.92 +NOF H38 C32 H39 109.423 1.92 +NOF C31 C33 H40 109.498 1.50 +NOF C31 C33 H41 109.498 1.50 +NOF C31 C33 H42 109.498 1.50 +NOF H40 C33 H41 109.423 1.92 +NOF H40 C33 H42 109.423 1.92 +NOF H41 C33 H42 109.423 1.92 +NOF C31 C34 H43 109.498 1.50 +NOF C31 C34 H44 109.498 1.50 +NOF C31 C34 H45 109.498 1.50 +NOF H43 C34 H44 109.423 1.92 +NOF H43 C34 H45 109.423 1.92 +NOF H44 C34 H45 109.423 1.92 +NOF N1 IR1 C5 158.59 7.2 +NOF N1 IR1 C7 138.99 13.72 +NOF N1 IR1 C1 102.09 5.66 +NOF N1 IR1 C3 127.74 13.36 +NOF N1 IR1 C9 106.86 8.01 +NOF N1 IR1 N5 77.8 4.41 +NOF N1 IR1 CL46 86.02 2.72 +NOF C5 IR1 C7 38.58 0.72 +NOF C5 IR1 C1 64.78 0.68 +NOF C5 IR1 C3 38.76 0.6 +NOF C5 IR1 C9 65.06 0.7 +NOF C5 IR1 N5 117.65 11.26 +NOF C5 IR1 CL46 101.7 8.77 +NOF C7 IR1 C1 64.85 0.76 +NOF C7 IR1 C3 64.7 0.65 +NOF C7 IR1 C9 38.88 0.55 +NOF C7 IR1 N5 99.96 3.75 +NOF C7 IR1 CL46 134.66 13.73 +NOF C1 IR1 C3 38.45 0.63 +NOF C1 IR1 C9 38.93 0.58 +NOF C1 IR1 N5 150.0 12.73 +NOF C1 IR1 CL46 123.15 12.94 +NOF C3 IR1 C9 64.94 0.79 +NOF C3 IR1 N5 153.03 11.54 +NOF C3 IR1 CL46 96.45 4.93 +NOF C9 IR1 N5 114.48 10.7 +NOF C9 IR1 CL46 153.81 6.49 +NOF N5 IR1 CL46 86.18 2.57 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +NOF const_0 C11 C12 N1 C18 180.000 0.0 1 +NOF const_1 C19 C18 N1 C12 0.000 0.0 1 +NOF const_2 C12 C14 C17 C19 0.000 0.0 1 +NOF const_3 C14 C17 C19 C18 0.000 0.0 1 +NOF sp2_sp3_1 N2 C20 C21 C22 120.000 20.0 6 +NOF sp2_sp2_1 C21 C20 N2 C16 180.000 5.0 2 +NOF sp3_sp3_1 C20 C21 C22 C23 180.000 10.0 3 +NOF sp3_sp3_2 C21 C22 C23 C24 180.000 10.0 3 +NOF sp3_sp3_3 C22 C23 C24 C25 180.000 10.0 3 +NOF sp3_sp3_4 C23 C24 C25 C26 180.000 10.0 3 +NOF sp3_sp3_5 N3 C26 C28 C27 180.000 10.0 3 +NOF sp3_sp3_6 C24 C25 C26 N3 180.000 10.0 3 +NOF sp3_sp3_7 S1 C27 C28 C26 -60.000 10.0 3 +NOF sp2_sp3_2 C29 N4 C28 C26 0.000 20.0 6 +NOF sp2_sp3_3 C3 C1 C2 H25 150.000 20.0 6 +NOF const_4 C2 C1 C3 C4 0.000 0.0 1 +NOF const_5 C2 C1 C9 C10 0.000 0.0 1 +NOF sp2_sp3_4 C29 N3 C26 C28 0.000 20.0 6 +NOF sp2_sp2_2 O2 C29 N3 C26 180.000 5.0 1 +NOF const_6 N5 C11 C12 N1 0.000 0.0 1 +NOF sp2_sp2_3 C13 C11 N5 C30 180.000 5.0 2 +NOF const_7 N1 C12 C14 C17 0.000 0.0 1 +NOF const_8 C17 C14 C16 N2 0.000 0.0 1 +NOF sp2_sp2_4 C15 C16 N2 C20 180.000 5.0 2 +NOF const_9 N1 C18 C19 C17 0.000 0.0 1 +NOF sp2_sp3_5 C5 C3 C4 H2 150.000 20.0 6 +NOF sp3_sp3_8 C24 C25 S1 C27 180.000 10.0 3 +NOF sp3_sp3_9 C28 C27 S1 C25 60.000 10.0 3 +NOF sp2_sp2_5 O2 C29 N4 C28 180.000 5.0 1 +NOF sp2_sp2_6 O3 C30 N5 C11 180.000 5.0 2 +NOF sp2_sp2_7 N5 C30 O4 C31 180.000 5.0 2 +NOF sp2_sp3_6 C32 C31 O4 C30 180.000 20.0 3 +NOF const_10 C4 C3 C5 C6 0.000 0.0 1 +NOF sp2_sp3_7 C7 C5 C6 H5 150.000 20.0 6 +NOF const_11 C6 C5 C7 C8 0.000 0.0 1 +NOF sp3_sp3_10 O4 C31 C32 H37 180.000 10.0 3 +NOF sp3_sp3_11 O4 C31 C33 H40 60.000 10.0 3 +NOF sp3_sp3_12 O4 C31 C34 H43 180.000 10.0 3 +NOF const_12 C8 C7 C9 C10 0.000 0.0 1 +NOF sp2_sp3_8 C5 C7 C8 H8 150.000 20.0 6 +NOF sp2_sp3_9 C7 C9 C10 H11 150.000 20.0 6 +NOF const_13 N5 C11 C13 C15 180.000 0.0 1 +NOF const_14 C11 C13 C15 C16 0.000 0.0 1 +NOF const_15 C13 C15 C16 N2 180.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +NOF chir_1 C26 N3 C25 C28 positive +NOF chir_2 C28 N4 C27 C26 negative +NOF chir_3 C25 S1 C26 C24 positive +NOF chir_4 C31 O4 C32 C33 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +NOF plan-10 IR1 0.060 +NOF plan-10 N1 0.060 +NOF plan-10 C12 0.060 +NOF plan-10 C18 0.060 +NOF plan-11 IR1 0.060 +NOF plan-11 N5 0.060 +NOF plan-11 C11 0.060 +NOF plan-11 C30 0.060 +NOF plan-1 C11 0.020 +NOF plan-1 C12 0.020 +NOF plan-1 C14 0.020 +NOF plan-1 C16 0.020 +NOF plan-1 C17 0.020 +NOF plan-1 C18 0.020 +NOF plan-1 C19 0.020 +NOF plan-1 H16 0.020 +NOF plan-1 H28 0.020 +NOF plan-1 H29 0.020 +NOF plan-1 N1 0.020 +NOF plan-2 C1 0.020 +NOF plan-2 C10 0.020 +NOF plan-2 C2 0.020 +NOF plan-2 C3 0.020 +NOF plan-2 C4 0.020 +NOF plan-2 C5 0.020 +NOF plan-2 C6 0.020 +NOF plan-2 C7 0.020 +NOF plan-2 C8 0.020 +NOF plan-2 C9 0.020 +NOF plan-3 C11 0.020 +NOF plan-3 C12 0.020 +NOF plan-3 C13 0.020 +NOF plan-3 C14 0.020 +NOF plan-3 C15 0.020 +NOF plan-3 C16 0.020 +NOF plan-3 C17 0.020 +NOF plan-3 H14 0.020 +NOF plan-3 H15 0.020 +NOF plan-3 N1 0.020 +NOF plan-3 N2 0.020 +NOF plan-3 N5 0.020 +NOF plan-4 C26 0.020 +NOF plan-4 C29 0.020 +NOF plan-4 H1 0.020 +NOF plan-4 N3 0.020 +NOF plan-5 C20 0.020 +NOF plan-5 C21 0.020 +NOF plan-5 N2 0.020 +NOF plan-5 O1 0.020 +NOF plan-6 C16 0.020 +NOF plan-6 C20 0.020 +NOF plan-6 H30 0.020 +NOF plan-6 N2 0.020 +NOF plan-7 C28 0.020 +NOF plan-7 C29 0.020 +NOF plan-7 H36 0.020 +NOF plan-7 N4 0.020 +NOF plan-8 C29 0.020 +NOF plan-8 N3 0.020 +NOF plan-8 N4 0.020 +NOF plan-8 O2 0.020 +NOF plan-9 C30 0.020 +NOF plan-9 N5 0.020 +NOF plan-9 O3 0.020 +NOF plan-9 O4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +NOF ring-1 N1 YES +NOF ring-1 C17 YES +NOF ring-1 C12 YES +NOF ring-1 C14 YES +NOF ring-1 C18 YES +NOF ring-1 C19 YES +NOF ring-2 N3 NO +NOF ring-2 C26 NO +NOF ring-2 C28 NO +NOF ring-2 N4 NO +NOF ring-2 C29 NO +NOF ring-3 C26 NO +NOF ring-3 C28 NO +NOF ring-3 C25 NO +NOF ring-3 S1 NO +NOF ring-3 C27 NO +NOF ring-4 C5 YES +NOF ring-4 C7 YES +NOF ring-4 C1 YES +NOF ring-4 C3 YES +NOF ring-4 C9 YES +NOF ring-5 C13 YES +NOF ring-5 C15 YES +NOF ring-5 C11 YES +NOF ring-5 C12 YES +NOF ring-5 C14 YES +NOF ring-5 C16 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NOF acedrg 311 'dictionary generator' +NOF 'acedrg_database' 12 'data source' +NOF rdkit 2019.09.1 'Chemoinformatics tool' +NOF servalcat 0.4.93 'optimization tool' +NOF metalCoord 0.1.63 'metal coordination analysis' diff --git a/n/NRU.cif b/n/NRU.cif index eb2ae50e7..91b3bea3d 100644 --- a/n/NRU.cif +++ b/n/NRU.cif @@ -7,37 +7,44 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NRU NRU 'RUTHENIUM (III) HEXAAMINE ION ' NON-POLYMER 19 7 . +NRU NRU "RUTHENIUM (III) HEXAAMINE ION" NON-POLYMER 24 6 . data_comp_NRU loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NRU N6 N NH2 0.000 -0.008 -0.000 0.043 -NRU HN6 H H 0.000 0.050 -0.444 0.950 -NRU HN62 H H 0.000 0.837 0.253 -0.449 -NRU RU RU RU 3.000 -1.905 0.396 -0.827 -NRU N3 N NH2 0.000 -3.815 0.781 -1.680 -NRU HN32 H H 0.000 -4.625 0.881 -1.084 -NRU HN3 H H 0.000 -3.915 0.864 -2.682 -NRU N4 N NH2 0.000 -1.262 2.346 -1.360 -NRU HN42 H H 0.000 -0.484 2.771 -0.875 -NRU HN4 H H 0.000 -1.733 2.850 -2.098 -NRU N5 N NH2 0.000 -1.222 -0.354 -2.689 -NRU HN52 H H 0.000 -1.887 -0.669 -3.382 -NRU HN5 H H 0.000 -0.232 -0.397 -2.884 -NRU N2 N NH2 0.000 -2.598 1.138 1.038 -NRU HN22 H H 0.000 -2.020 1.766 1.579 -NRU HN2 H H 0.000 -3.506 0.862 1.387 -NRU N1 N NH2 0.000 -2.554 -1.552 -0.285 -NRU HN12 H H 0.000 -3.058 -2.120 -0.950 -NRU HN1 H H 0.000 -2.358 -1.911 0.639 +NRU RU RU RU RU 0.00 0.275 7.358 -3.938 +NRU N1 N1 N N33 1 -1.620 6.613 -3.466 +NRU N4 N4 N N33 1 1.111 6.161 -2.442 +NRU N5 N5 N N33 1 0.007 8.896 -2.567 +NRU N2 N2 N N33 1 2.159 8.094 -4.393 +NRU N3 N3 N N33 1 -0.540 8.560 -5.434 +NRU N6 N6 N N33 1 0.531 5.825 -5.330 +NRU HN11 HN11 H H 0 -2.275 7.167 -3.730 +NRU HN1 HN1 H H 0 -1.701 6.500 -2.579 +NRU HN12 HN12 H H 0 -1.757 5.817 -3.857 +NRU HN4 HN4 H H 0 0.474 5.717 -1.991 +NRU HN41 HN41 H H 0 1.571 6.658 -1.853 +NRU HN42 HN42 H H 0 1.678 5.555 -2.786 +NRU HN5 HN5 H H 0 -0.866 9.078 -2.464 +NRU HN51 HN51 H H 0 0.415 9.645 -2.848 +NRU HN52 HN52 H H 0 0.342 8.684 -1.762 +NRU HN2 HN2 H H 0 2.099 8.841 -4.887 +NRU HN21 HN21 H H 0 2.639 7.493 -4.856 +NRU HN22 HN22 H H 0 2.612 8.293 -3.644 +NRU HN3 HN3 H H 0 -1.436 8.588 -5.398 +NRU HN31 HN31 H H 0 -0.306 8.253 -6.244 +NRU HN32 HN32 H H 0 -0.235 9.401 -5.359 +NRU HN6 HN6 H H 0 -0.255 5.603 -5.703 +NRU HN61 HN61 H H 0 0.876 5.087 -4.955 +NRU HN62 HN62 H H 0 1.083 6.083 -5.990 loop_ _chem_comp_tree.comp_id @@ -45,53 +52,89 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -NRU N6 n/a RU START -NRU HN6 N6 . . -NRU HN62 N6 . . -NRU RU N6 N1 . -NRU N3 RU HN3 . -NRU HN32 N3 . . -NRU HN3 N3 . . -NRU N4 RU HN4 . -NRU HN42 N4 . . -NRU HN4 N4 . . -NRU N5 RU HN5 . -NRU HN52 N5 . . -NRU HN5 N5 . . -NRU N2 RU HN2 . -NRU HN22 N2 . . -NRU HN2 N2 . . -NRU N1 RU HN1 . -NRU HN12 N1 . . -NRU HN1 N1 . END +NRU N6 n/a RU START +NRU HN6 N6 . . +NRU HN62 N6 . . +NRU RU N6 N1 . +NRU N3 RU HN3 . +NRU HN32 N3 . . +NRU HN3 N3 . . +NRU N4 RU HN4 . +NRU HN42 N4 . . +NRU HN4 N4 . . +NRU N5 RU HN5 . +NRU HN52 N5 . . +NRU HN5 N5 . . +NRU N2 RU HN2 . +NRU HN22 N2 . . +NRU HN2 N2 . . +NRU N1 RU HN1 . +NRU HN12 N1 . . +NRU HN1 N1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NRU N1 N(H)3 +NRU N4 N(H)3 +NRU N5 N(H)3 +NRU N2 N(H)3 +NRU N3 N(H)3 +NRU N6 N(H)3 +NRU HN11 H(NHH) +NRU HN1 H(NHH) +NRU HN12 H(NHH) +NRU HN4 H(NHH) +NRU HN41 H(NHH) +NRU HN42 H(NHH) +NRU HN5 H(NHH) +NRU HN51 H(NHH) +NRU HN52 H(NHH) +NRU HN2 H(NHH) +NRU HN21 H(NHH) +NRU HN22 H(NHH) +NRU HN3 H(NHH) +NRU HN31 H(NHH) +NRU HN32 H(NHH) +NRU HN6 H(NHH) +NRU HN61 H(NHH) +NRU HN62 H(NHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NRU N1 RU single 2.120 0.020 2.120 0.020 -NRU HN1 N1 single 1.036 0.016 0.914 0.007 -NRU HN12 N1 single 1.036 0.016 0.914 0.007 -NRU N4 RU single 2.120 0.020 2.120 0.020 -NRU N5 RU single 2.120 0.020 2.120 0.020 -NRU N2 RU single 2.120 0.020 2.120 0.020 -NRU N3 RU single 2.121 0.020 2.121 0.020 -NRU RU N6 single 2.120 0.020 2.120 0.020 -NRU HN4 N4 single 1.036 0.016 0.914 0.007 -NRU HN42 N4 single 1.036 0.016 0.914 0.007 -NRU HN5 N5 single 1.036 0.016 0.914 0.007 -NRU HN52 N5 single 1.036 0.016 0.914 0.007 -NRU HN2 N2 single 1.036 0.016 0.914 0.007 -NRU HN22 N2 single 1.036 0.016 0.914 0.007 -NRU HN3 N3 single 1.036 0.016 0.914 0.007 -NRU HN32 N3 single 1.036 0.016 0.914 0.007 -NRU HN6 N6 single 1.036 0.016 0.914 0.007 -NRU HN62 N6 single 1.036 0.016 0.914 0.007 +NRU N1 RU SINGLE n 2.07 0.06 2.07 0.06 +NRU RU N4 SINGLE n 2.07 0.06 2.07 0.06 +NRU RU N5 SINGLE n 2.07 0.06 2.07 0.06 +NRU RU N2 SINGLE n 2.07 0.06 2.07 0.06 +NRU RU N3 SINGLE n 2.07 0.06 2.07 0.06 +NRU RU N6 SINGLE n 2.07 0.06 2.07 0.06 +NRU N1 HN11 SINGLE n 1.018 0.0520 0.898 0.0200 +NRU N1 HN1 SINGLE n 1.018 0.0520 0.898 0.0200 +NRU N1 HN12 SINGLE n 1.018 0.0520 0.898 0.0200 +NRU N4 HN4 SINGLE n 1.018 0.0520 0.898 0.0200 +NRU N4 HN41 SINGLE n 1.018 0.0520 0.898 0.0200 +NRU N4 HN42 SINGLE n 1.018 0.0520 0.898 0.0200 +NRU N5 HN5 SINGLE n 1.018 0.0520 0.898 0.0200 +NRU N5 HN51 SINGLE n 1.018 0.0520 0.898 0.0200 +NRU N5 HN52 SINGLE n 1.018 0.0520 0.898 0.0200 +NRU N2 HN2 SINGLE n 1.018 0.0520 0.898 0.0200 +NRU N2 HN21 SINGLE n 1.018 0.0520 0.898 0.0200 +NRU N2 HN22 SINGLE n 1.018 0.0520 0.898 0.0200 +NRU N3 HN3 SINGLE n 1.018 0.0520 0.898 0.0200 +NRU N3 HN31 SINGLE n 1.018 0.0520 0.898 0.0200 +NRU N3 HN32 SINGLE n 1.018 0.0520 0.898 0.0200 +NRU N6 HN6 SINGLE n 1.018 0.0520 0.898 0.0200 +NRU N6 HN61 SINGLE n 1.018 0.0520 0.898 0.0200 +NRU N6 HN62 SINGLE n 1.018 0.0520 0.898 0.0200 loop_ _chem_comp_angle.comp_id @@ -100,98 +143,65 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NRU HN6 N6 HN62 120.000 3.000 -NRU HN6 N6 RU 120.000 3.000 -NRU HN62 N6 RU 120.000 3.000 -NRU N6 RU N3 179.972 3.000 -NRU N6 RU N4 90.025 3.000 -NRU N6 RU N5 90.009 3.000 -NRU N6 RU N2 90.013 3.000 -NRU N6 RU N1 90.012 3.000 -NRU N3 RU N4 89.968 3.000 -NRU N3 RU N5 90.003 3.000 -NRU N4 RU N5 89.993 3.000 -NRU N3 RU N2 89.974 3.000 -NRU N4 RU N2 90.000 3.000 -NRU N5 RU N2 180.000 3.000 -NRU N3 RU N1 89.995 3.000 -NRU N4 RU N1 179.972 3.000 -NRU N5 RU N1 90.005 3.000 -NRU N2 RU N1 90.002 3.000 -NRU RU N3 HN32 120.000 3.000 -NRU RU N3 HN3 120.000 3.000 -NRU HN32 N3 HN3 120.000 3.000 -NRU RU N4 HN42 120.000 3.000 -NRU RU N4 HN4 120.000 3.000 -NRU HN42 N4 HN4 120.000 3.000 -NRU RU N5 HN52 120.000 3.000 -NRU RU N5 HN5 120.000 3.000 -NRU HN52 N5 HN5 120.000 3.000 -NRU RU N2 HN22 120.000 3.000 -NRU RU N2 HN2 120.000 3.000 -NRU HN22 N2 HN2 120.000 3.000 -NRU RU N1 HN12 120.000 3.000 -NRU RU N1 HN1 120.000 3.000 -NRU HN12 N1 HN1 120.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -NRU var_1 HN62 N6 RU N1 134.993 20.000 3 -NRU var_2 N6 RU N3 HN3 -157.393 20.000 3 -NRU var_3 N6 RU N4 HN4 158.769 20.000 3 -NRU var_4 N6 RU N5 HN5 -21.206 20.000 3 -NRU var_5 N6 RU N2 HN2 -134.969 20.000 3 -NRU var_6 N6 RU N1 HN1 44.992 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -NRU chir_01 RU N6 N3 N4 cross4 N2 N1 N5 . . +NRU RU N1 HN11 109.47 5.0 +NRU RU N1 HN1 109.47 5.0 +NRU RU N1 HN12 109.47 5.0 +NRU RU N4 HN4 109.47 5.0 +NRU RU N4 HN41 109.47 5.0 +NRU RU N4 HN42 109.47 5.0 +NRU RU N5 HN5 109.47 5.0 +NRU RU N5 HN51 109.47 5.0 +NRU RU N5 HN52 109.47 5.0 +NRU RU N2 HN2 109.47 5.0 +NRU RU N2 HN21 109.47 5.0 +NRU RU N2 HN22 109.47 5.0 +NRU RU N3 HN3 109.47 5.0 +NRU RU N3 HN31 109.47 5.0 +NRU RU N3 HN32 109.47 5.0 +NRU RU N6 HN6 109.47 5.0 +NRU RU N6 HN61 109.47 5.0 +NRU RU N6 HN62 109.47 5.0 +NRU HN11 N1 HN1 107.512 3.00 +NRU HN11 N1 HN12 107.512 3.00 +NRU HN1 N1 HN12 107.512 3.00 +NRU HN4 N4 HN41 107.512 3.00 +NRU HN4 N4 HN42 107.512 3.00 +NRU HN41 N4 HN42 107.512 3.00 +NRU HN5 N5 HN51 107.512 3.00 +NRU HN5 N5 HN52 107.512 3.00 +NRU HN51 N5 HN52 107.512 3.00 +NRU HN2 N2 HN21 107.512 3.00 +NRU HN2 N2 HN22 107.512 3.00 +NRU HN21 N2 HN22 107.512 3.00 +NRU HN3 N3 HN31 107.512 3.00 +NRU HN3 N3 HN32 107.512 3.00 +NRU HN31 N3 HN32 107.512 3.00 +NRU HN6 N6 HN61 107.512 3.00 +NRU HN6 N6 HN62 107.512 3.00 +NRU HN61 N6 HN62 107.512 3.00 +NRU N1 RU N3 90.0 2.69 +NRU N1 RU N4 90.0 2.69 +NRU N1 RU N5 90.0 2.69 +NRU N1 RU N2 180.0 3.12 +NRU N1 RU N6 90.0 2.69 +NRU N3 RU N4 180.0 3.12 +NRU N3 RU N5 90.0 2.69 +NRU N3 RU N2 90.0 2.69 +NRU N3 RU N6 90.0 2.69 +NRU N4 RU N5 90.0 2.69 +NRU N4 RU N2 90.0 2.69 +NRU N4 RU N6 90.0 2.69 +NRU N5 RU N2 90.0 2.69 +NRU N5 RU N6 180.0 3.12 +NRU N2 RU N6 90.0 2.69 loop_ -_chem_comp_plane_atom.comp_id -_chem_comp_plane_atom.plane_id -_chem_comp_plane_atom.atom_id -_chem_comp_plane_atom.dist_esd -NRU plan-1 N1 0.020 -NRU plan-1 RU 0.020 -NRU plan-1 HN1 0.020 -NRU plan-1 HN12 0.020 -NRU plan-2 N4 0.020 -NRU plan-2 RU 0.020 -NRU plan-2 HN4 0.020 -NRU plan-2 HN42 0.020 -NRU plan-3 N5 0.020 -NRU plan-3 RU 0.020 -NRU plan-3 HN5 0.020 -NRU plan-3 HN52 0.020 -NRU plan-4 N2 0.020 -NRU plan-4 RU 0.020 -NRU plan-4 HN2 0.020 -NRU plan-4 HN22 0.020 -NRU plan-5 N3 0.020 -NRU plan-5 RU 0.020 -NRU plan-5 HN3 0.020 -NRU plan-5 HN32 0.020 -NRU plan-6 N6 0.020 -NRU plan-6 RU 0.020 -NRU plan-6 HN6 0.020 -NRU plan-6 HN62 0.020 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NRU acedrg 311 'dictionary generator' +NRU 'acedrg_database' 12 'data source' +NRU rdkit 2019.09.1 'Chemoinformatics tool' +NRU servalcat 0.4.93 'optimization tool' +NRU metalCoord 0.1.63 'metal coordination analysis' diff --git a/n/NT3.cif b/n/NT3.cif new file mode 100644 index 000000000..76e3f2222 --- /dev/null +++ b/n/NT3.cif @@ -0,0 +1,115 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +NT3 NT3 "Nitroprusside ion" NON-POLYMER 12 12 . + +data_comp_NT3 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +NT3 FE2 FE2 FE FE 6.00 -5.422 -12.211 32.921 +NT3 O01 O01 O O 0 -6.354 -10.089 34.729 +NT3 N02 N02 N NSP -1 -5.948 -11.013 33.942 +NT3 C04 C04 C C -1 -6.380 -13.624 33.842 +NT3 N05 N05 N NSP 0 -6.997 -14.534 34.436 +NT3 C06 C06 C C -1 -4.870 -13.467 31.851 +NT3 N07 N07 N NSP 0 -4.474 -14.369 31.082 +NT3 C08 C08 C C -1 -4.369 -11.014 31.816 +NT3 N09 N09 N NSP 0 -3.691 -10.242 31.104 +NT3 C10 C10 C C -1 -6.909 -12.022 31.689 +NT3 N11 N11 N NSP 0 -7.867 -11.900 30.896 +NT3 C12 C12 C C -1 -3.840 -12.616 33.969 +NT3 N13 N13 N NSP 0 -2.821 -12.877 34.644 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NT3 O01 O(N) +NT3 N02 N(O) +NT3 C04 C(N) +NT3 N05 N(C) +NT3 C06 C(N) +NT3 N07 N(C) +NT3 C08 C(N) +NT3 N09 N(C) +NT3 C10 C(N) +NT3 N11 N(C) +NT3 C12 C(N) +NT3 N13 N(C) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +NT3 C10 FE2 SINGLE n 1.94 0.02 1.94 0.02 +NT3 C08 FE2 SINGLE n 1.94 0.05 1.94 0.05 +NT3 C06 FE2 SINGLE n 1.74 0.03 1.74 0.03 +NT3 FE2 C04 SINGLE n 1.94 0.02 1.94 0.02 +NT3 FE2 C12 SINGLE n 1.94 0.02 1.94 0.02 +NT3 FE2 N02 SINGLE n 1.66 0.02 1.66 0.02 +NT3 C10 N11 TRIPLE n 1.250 0.0200 1.250 0.0200 +NT3 C08 N09 TRIPLE n 1.250 0.0200 1.250 0.0200 +NT3 C06 N07 TRIPLE n 1.250 0.0200 1.250 0.0200 +NT3 C04 N05 TRIPLE n 1.250 0.0200 1.250 0.0200 +NT3 C12 N13 TRIPLE n 1.250 0.0200 1.250 0.0200 +NT3 O01 N02 DOUBLE n 1.280 0.0200 1.280 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +NT3 FE2 C10 N11 180.00 5.0 +NT3 FE2 C08 N09 180.00 5.0 +NT3 FE2 C06 N07 180.00 5.0 +NT3 FE2 C04 N05 180.00 5.0 +NT3 FE2 C12 N13 180.00 5.0 +NT3 FE2 N02 O01 180.00 5.0 +NT3 N02 FE2 C04 94.24 2.8 +NT3 N02 FE2 C10 94.24 2.8 +NT3 N02 FE2 C06 180.0 3.9 +NT3 N02 FE2 C08 94.24 2.8 +NT3 N02 FE2 C12 94.24 2.8 +NT3 C04 FE2 C10 89.64 2.06 +NT3 C04 FE2 C06 85.77 2.63 +NT3 C04 FE2 C08 170.81 2.81 +NT3 C04 FE2 C12 89.64 2.06 +NT3 C10 FE2 C06 85.77 2.63 +NT3 C10 FE2 C08 89.64 2.06 +NT3 C10 FE2 C12 170.81 2.81 +NT3 C06 FE2 C08 85.77 2.63 +NT3 C06 FE2 C12 85.77 2.63 +NT3 C08 FE2 C12 89.64 2.06 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NT3 acedrg 311 'dictionary generator' +NT3 'acedrg_database' 12 'data source' +NT3 rdkit 2019.09.1 'Chemoinformatics tool' +NT3 servalcat 0.4.93 'optimization tool' +NT3 metalCoord 0.1.63 'metal coordination analysis' diff --git a/n/NTE.cif b/n/NTE.cif index b0109a83b..6e0678f23 100644 --- a/n/NTE.cif +++ b/n/NTE.cif @@ -7,189 +7,266 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NTE NTE 'Nitriheme ' NON-POLYMER 77 46 . +NTE NTE "[3,3'-{7-ethenyl-3,8,13,17-tetramethyl-12-[(E)-2-nitroethenyl]porphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~}dipropanoato(2-)]iron" NON-POLYMER 74 45 . data_comp_NTE loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NTE N N N 0 12.066 1.343 13.776 -NTE FE FE FE 0.000 13.557 2.297 14.866 -NTE O1 O O 0.500 8.476 8.864 11.664 -NTE O2 O O 0.500 7.940 6.823 11.793 -NTE NA N N 0.000 14.954 3.223 16.097 -NTE NB N N 0.000 12.704 4.151 14.458 -NTE NC N N 1.000 8.701 7.738 12.078 -NTE ND N N 0.000 14.336 0.437 15.387 -NTE C1A C CR56 0.000 15.950 2.629 16.754 -NTE O1A O O2 0.000 20.409 2.945 19.386 -NTE C1B C CR56 0.000 13.067 5.335 14.955 -NTE C1C C CR56 0.000 11.099 1.947 13.079 -NTE C1D C CR56 0.000 13.831 -0.750 15.047 -NTE O1D O O 0.000 17.381 -2.419 20.458 -NTE C2A C CR5 0.000 16.717 3.616 17.540 -NTE O2A O O 0.000 21.370 3.811 17.576 -NTE C2B C CR5 0.000 12.196 6.436 14.463 -NTE C2C C CR5 0.000 10.196 0.955 12.454 -NTE C2D C CR5 0.000 14.637 -1.852 15.629 -NTE O2D O O2 0.000 17.438 -4.088 19.058 -NTE C3A C CR5 0.000 16.109 4.840 17.284 -NTE C3B C CR5 0.000 11.303 5.793 13.632 -NTE C3C C CR5 0.000 10.697 -0.266 12.845 -NTE C3D C CR5 0.000 15.658 -1.233 16.316 -NTE C4A C CR56 0.000 14.996 4.525 16.364 -NTE C4B C CR56 0.000 11.653 4.354 13.664 -NTE C4C C CR56 0.000 11.876 0.028 13.678 -NTE C4D C CR56 0.000 15.419 0.225 16.140 -NTE CAA C CH2 0.000 17.922 3.328 18.405 -NTE CAB C C2 0.000 10.147 6.246 12.808 -NTE CAC C C2 0.000 10.266 -1.662 12.571 -NTE CAD C CH2 0.000 16.763 -1.895 17.110 -NTE CBA C CH2 0.000 19.059 4.209 17.898 -NTE CBB C C2 0.000 9.706 7.496 12.812 -NTE CBC C C2 0.000 8.979 -1.983 12.655 -NTE CBD C CH2 0.000 16.119 -2.177 18.470 -NTE CGA C C 0.000 20.378 3.611 18.319 -NTE CGD C C 0.000 17.047 -2.948 19.385 -NTE CHA C CR16 0.000 16.318 1.204 16.772 -NTE CHB C CR16 0.000 14.151 5.621 15.896 -NTE CHC C CR16 0.000 10.865 3.391 12.893 -NTE CHD C CR16 0.000 12.643 -1.082 14.262 -NTE CMA C CH3 0.000 16.423 6.222 17.796 -NTE CMB C CH3 0.000 12.307 7.912 14.771 -NTE CMC C CH3 0.000 8.997 1.204 11.575 -NTE CMD C CH3 0.000 14.392 -3.322 15.465 -NTE H1 H H 0.000 21.291 2.624 19.534 -NTE H2 H H 0.000 17.997 -4.440 19.741 -NTE HAA H H 0.000 17.699 3.568 19.455 -NTE HAAA H H 0.000 18.201 2.267 18.322 -NTE HAB H H 0.000 9.646 5.524 12.180 -NTE HAC H H 0.000 10.996 -2.412 12.305 -NTE HAD H H 0.000 17.086 -2.830 16.628 -NTE HADA H H 0.000 17.626 -1.221 17.217 -NTE HBA H H 0.000 19.016 4.269 16.800 -NTE HBAA H H 0.000 18.960 5.218 18.324 -NTE HBB H H 0.000 10.176 8.265 13.407 -NTE HBC H H 0.000 8.661 -2.996 12.457 -NTE HBCA H H 0.000 8.251 -1.231 12.921 -NTE HBD H H 0.000 15.863 -1.220 18.948 -NTE HBDA H H 0.000 15.203 -2.766 18.314 -NTE HHA H H 0.000 17.235 0.881 17.242 -NTE HHB H H 0.000 14.324 6.630 16.240 -NTE HHC H H 0.000 10.118 3.735 12.193 -NTE HHD H H 0.000 12.339 -2.108 14.116 -NTE HMA H H 0.000 17.132 6.714 17.114 -NTE HMAA H H 0.000 15.496 6.812 17.849 -NTE HMAB H H 0.000 16.869 6.149 18.799 -NTE HMB H H 0.000 11.507 8.457 14.249 -NTE HMBA H H 0.000 12.209 8.068 15.855 -NTE HMBB H H 0.000 13.285 8.284 14.433 -NTE HMC H H 0.000 8.551 0.242 11.281 -NTE HMCA H H 0.000 8.255 1.799 12.128 -NTE HMCB H H 0.000 9.310 1.753 10.675 -NTE HMD H H 0.000 15.159 -3.886 16.016 -NTE HMDA H H 0.000 13.397 -3.574 15.861 -NTE HMDB H H 0.000 14.439 -3.585 14.398 +NTE FE FE FE FE 2.00 13.374 2.327 15.089 +NTE N N N NRD5 -1 11.961 1.375 13.853 +NTE O1 O1 O OC -1 8.117 9.048 11.893 +NTE O2 O2 O O 0 8.195 7.122 10.943 +NTE NA NA N NRD5 -1 14.872 3.287 16.218 +NTE NB NB N NRD5 1 12.572 4.212 14.574 +NTE NC NC N NH0 1 8.587 7.916 11.806 +NTE ND ND N NRD5 1 14.270 0.456 15.507 +NTE C1A C1A C CR5 0 15.873 2.679 16.903 +NTE O1A O1A O OC -1 20.924 4.010 19.077 +NTE C1B C1B C CR5 0 13.022 5.419 14.990 +NTE C1C C1C C CR5 0 10.982 1.978 13.139 +NTE C1D C1D C CR5 0 13.847 -0.761 15.075 +NTE O1D O1D O O 0 18.267 -2.551 19.960 +NTE C2A C2A C CR5 0 16.627 3.644 17.545 +NTE O2A O2A O O 0 20.775 1.863 18.592 +NTE C2B C2B C CR5 0 12.252 6.432 14.417 +NTE C2C C2C C CR5 0 10.244 1.015 12.448 +NTE C2D C2D C CR5 0 14.682 -1.732 15.581 +NTE O2D O2D O OC -1 17.230 -4.273 19.052 +NTE C3A C3A C CR5 0 16.077 4.858 17.239 +NTE C3B C3B C CR5 0 11.279 5.813 13.580 +NTE C3C C3C C CR5 0 10.812 -0.256 12.738 +NTE C3D C3D C CR5 0 15.628 -1.103 16.342 +NTE C4A C4A C CR5 0 14.991 4.624 16.427 +NTE C4B C4B C CR5 0 11.492 4.442 13.731 +NTE C4C C4C C CR5 0 11.854 0.007 13.628 +NTE C4D C4D C CR5 0 15.360 0.252 16.290 +NTE CAA CAA C CH2 0 17.837 3.400 18.412 +NTE CAB CAB C C1 0 10.208 6.382 12.775 +NTE CAC CAC C C1 0 10.409 -1.625 12.294 +NTE CAD CAD C CH2 0 16.748 -1.763 17.107 +NTE CBA CBA C CH2 0 19.152 3.325 17.640 +NTE CBB CBB C C1 0 9.606 7.566 12.760 +NTE CBC CBC C C2 0 9.336 -2.133 11.729 +NTE CBD CBD C CH2 0 16.397 -2.097 18.555 +NTE CGA CGA C C 0 20.378 3.044 18.503 +NTE CGD CGD C C 0 17.373 -3.047 19.242 +NTE CHA CHA C C1 0 16.069 1.288 16.921 +NTE CHB CHB C C1 0 14.115 5.570 15.865 +NTE CHC CHC C C1 0 10.780 3.371 13.124 +NTE CHD CHD C C1 0 12.732 -0.930 14.234 +NTE CMA CMA C CH3 0 16.575 6.195 17.724 +NTE CMB CMB C CH3 0 12.452 7.912 14.606 +NTE CMC CMC C CH3 0 9.084 1.274 11.525 +NTE CMD CMD C CH3 0 14.589 -3.222 15.366 +NTE HAA HAA H H 0 17.718 2.561 18.909 +NTE HAAA HAAA H H 0 17.911 4.108 19.088 +NTE HAB HAB H H 0 9.897 5.816 12.097 +NTE HAC HAC H H 0 11.070 -2.290 12.406 +NTE HAD HAD H H 0 17.535 -1.175 17.105 +NTE HADA HADA H H 0 17.025 -2.587 16.652 +NTE HBA HBA H H 0 19.290 4.177 17.166 +NTE HBAA HBAA H H 0 19.079 2.616 16.959 +NTE HBB HBB H H 0 9.840 8.192 13.417 +NTE HBC HBC H H 0 9.319 -3.046 11.494 +NTE HBCA HBCA H H 0 8.573 -1.599 11.587 +NTE HBD HBD H H 0 15.499 -2.501 18.577 +NTE HBDA HBDA H H 0 16.358 -1.260 19.072 +NTE HHA HHA H H 0 16.800 1.001 17.448 +NTE HHB HHB H H 0 14.269 6.459 16.147 +NTE HHC HHC H H 0 10.010 3.645 12.650 +NTE HHD HHD H H 0 12.507 -1.831 14.062 +NTE HMA HMA H H 0 16.330 6.891 17.094 +NTE HMAA HMAA H H 0 17.541 6.182 17.807 +NTE HMAB HMAB H H 0 16.181 6.394 18.590 +NTE HMB HMB H H 0 12.180 8.385 13.805 +NTE HMBA HMBA H H 0 13.387 8.104 14.776 +NTE HMBB HMBB H H 0 11.918 8.219 15.358 +NTE HMC HMC H H 0 9.059 0.596 10.832 +NTE HMCA HMCA H H 0 9.180 2.142 11.103 +NTE HMCB HMCB H H 0 8.255 1.250 12.029 +NTE HMD HMD H H 0 15.472 -3.588 15.196 +NTE HMDA HMDA H H 0 14.024 -3.418 14.604 +NTE HMDB HMDB H H 0 14.216 -3.641 16.159 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NTE N N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +NTE O1 O(NCO) +NTE O2 O(NCO) +NTE NA N[5a](C[5a]C[5a]C)2{2|C<4>} +NTE NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +NTE NC N(CCH)(O)2 +NTE ND N[5a](C[5a]C[5a]C)2{2|C<4>} +NTE C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +NTE O1A O(CCO) +NTE C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +NTE C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +NTE C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +NTE O1D O(CCO) +NTE C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +NTE O2A O(CCO) +NTE C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +NTE C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +NTE C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +NTE O2D O(CCO) +NTE C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +NTE C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +NTE C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +NTE C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +NTE C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +NTE C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +NTE C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +NTE C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +NTE CAA C(C[5a]C[5a]2)(CCHH)(H)2 +NTE CAB C(C[5a]C[5a]2)(CHN)(H) +NTE CAC C(C[5a]C[5a]2)(CHH)(H) +NTE CAD C(C[5a]C[5a]2)(CCHH)(H)2 +NTE CBA C(CC[5a]HH)(COO)(H)2 +NTE CBB C(CC[5a]H)(NOO)(H) +NTE CBC C(CC[5a]H)(H)2 +NTE CBD C(CC[5a]HH)(COO)(H)2 +NTE CGA C(CCHH)(O)2 +NTE CGD C(CCHH)(O)2 +NTE CHA C(C[5a]C[5a]N[5a])2(H) +NTE CHB C(C[5a]C[5a]N[5a])2(H) +NTE CHC C(C[5a]C[5a]N[5a])2(H) +NTE CHD C(C[5a]C[5a]N[5a])2(H) +NTE CMA C(C[5a]C[5a]2)(H)3 +NTE CMB C(C[5a]C[5a]2)(H)3 +NTE CMC C(C[5a]C[5a]2)(H)3 +NTE CMD C(C[5a]C[5a]2)(H)3 +NTE HAA H(CC[5a]CH) +NTE HAAA H(CC[5a]CH) +NTE HAB H(CC[5a]C) +NTE HAC H(CC[5a]C) +NTE HAD H(CC[5a]CH) +NTE HADA H(CC[5a]CH) +NTE HBA H(CCCH) +NTE HBAA H(CCCH) +NTE HBB H(CCN) +NTE HBC H(CCH) +NTE HBCA H(CCH) +NTE HBD H(CCCH) +NTE HBDA H(CCCH) +NTE HHA H(CC[5a]2) +NTE HHB H(CC[5a]2) +NTE HHC H(CC[5a]2) +NTE HHD H(CC[5a]2) +NTE HMA H(CC[5a]HH) +NTE HMAA H(CC[5a]HH) +NTE HMAB H(CC[5a]HH) +NTE HMB H(CC[5a]HH) +NTE HMBA H(CC[5a]HH) +NTE HMBB H(CC[5a]HH) +NTE HMC H(CC[5a]HH) +NTE HMCA H(CC[5a]HH) +NTE HMCB H(CC[5a]HH) +NTE HMD H(CC[5a]HH) +NTE HMDA H(CC[5a]HH) +NTE HMDB H(CC[5a]HH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NTE N FE SING 2.039 0.020 2.039 0.020 -NTE N C1C SING 1.382 0.010 1.382 0.010 -NTE N C4C SING 1.382 0.010 1.382 0.010 -NTE FE NA SING 2.039 0.020 2.039 0.020 -NTE FE NB SING 2.039 0.020 2.039 0.020 -NTE FE ND SING 2.039 0.020 2.039 0.020 -NTE O1 NC SING 1.240 0.020 1.240 0.020 -NTE O2 NC DOUB 1.240 0.020 1.240 0.020 -NTE NA C1A SING 1.382 0.010 1.382 0.010 -NTE NA C4A SING 1.382 0.010 1.382 0.010 -NTE NB C1B SING 1.382 0.010 1.382 0.010 -NTE NB C4B DOUB 1.382 0.010 1.382 0.010 -NTE NC CBB SING 1.438 0.010 1.438 0.010 -NTE ND C1D DOUB 1.382 0.010 1.382 0.010 -NTE ND C4D SING 1.382 0.010 1.382 0.010 -NTE C1A C2A DOUB 1.446 0.016 1.446 0.016 -NTE C1A CHA SING 1.382 0.019 1.382 0.019 -NTE O1A CGA SING 1.311 0.019 1.311 0.019 -NTE C1B C2B SING 1.418 0.020 1.418 0.020 -NTE C1B CHB DOUB 1.382 0.019 1.382 0.019 -NTE C1C C2C SING 1.418 0.020 1.418 0.020 -NTE C1C CHC DOUB 1.382 0.019 1.382 0.019 -NTE C1D C2D SING 1.418 0.020 1.418 0.020 -NTE C1D CHD SING 1.382 0.019 1.382 0.019 -NTE O1D CGD DOUB 1.211 0.019 1.211 0.019 -NTE C2A C3A SING 1.362 0.020 1.362 0.020 -NTE C2A CAA SING 1.505 0.013 1.505 0.013 -NTE O2A CGA DOUB 1.211 0.019 1.211 0.019 -NTE C2B C3B DOUB 1.446 0.018 1.446 0.018 -NTE C2B CMB SING 1.501 0.014 1.501 0.014 -NTE C2C C3C DOUB 1.446 0.018 1.446 0.018 -NTE C2C CMC SING 1.501 0.014 1.501 0.014 -NTE C2D C3D DOUB 1.362 0.020 1.362 0.020 -NTE C2D CMD SING 1.501 0.014 1.501 0.014 -NTE O2D CGD SING 1.311 0.019 1.311 0.019 -NTE C3A C4A DOUB 1.418 0.020 1.418 0.020 -NTE C3A CMA SING 1.501 0.014 1.501 0.014 -NTE C3B C4B SING 1.452 0.016 1.452 0.016 -NTE C3B CAB SING 1.427 0.020 1.427 0.020 -NTE C3C C4C SING 1.452 0.016 1.452 0.016 -NTE C3C CAC SING 1.427 0.020 1.427 0.020 -NTE C3D C4D SING 1.446 0.016 1.446 0.016 -NTE C3D CAD SING 1.505 0.013 1.505 0.013 -NTE C4A CHB SING 1.382 0.019 1.382 0.019 -NTE C4B CHC SING 1.382 0.019 1.382 0.019 -NTE C4C CHD DOUB 1.382 0.019 1.382 0.019 -NTE C4D CHA DOUB 1.382 0.019 1.382 0.019 -NTE CAA CBA SING 1.523 0.011 1.523 0.011 -NTE CAB CBB DOUB 1.346 0.020 1.346 0.020 -NTE CAC CBC DOUB 1.278 0.020 1.278 0.020 -NTE CAD CBD SING 1.523 0.011 1.523 0.011 -NTE CBA CGA SING 1.500 0.012 1.500 0.012 -NTE CBD CGD SING 1.500 0.012 1.500 0.012 -NTE O1A H1 SING 0.970 0.012 0.888 0.020 -NTE O2D H2 SING 0.970 0.012 0.888 0.020 -NTE CAA HAA SING 1.089 0.010 0.982 0.017 -NTE CAA HAAA SING 1.089 0.010 0.982 0.017 -NTE CAB HAB SING 1.082 0.013 0.943 0.020 -NTE CAC HAC SING 1.082 0.013 0.943 0.020 -NTE CAD HAD SING 1.089 0.010 0.982 0.017 -NTE CAD HADA SING 1.089 0.010 0.982 0.017 -NTE CBA HBA SING 1.089 0.010 0.978 0.020 -NTE CBA HBAA SING 1.089 0.010 0.978 0.020 -NTE CBB HBB SING 1.082 0.013 0.949 0.020 -NTE CBC HBC SING 1.082 0.013 0.949 0.020 -NTE CBC HBCA SING 1.082 0.013 0.949 0.020 -NTE CBD HBD SING 1.089 0.010 0.978 0.020 -NTE CBD HBDA SING 1.089 0.010 0.978 0.020 -NTE CHA HHA SING 1.082 0.013 0.948 0.020 -NTE CHB HHB SING 1.082 0.013 0.948 0.020 -NTE CHC HHC SING 1.082 0.013 0.948 0.020 -NTE CHD HHD SING 1.082 0.013 0.948 0.020 -NTE CMA HMA SING 1.089 0.010 0.969 0.019 -NTE CMA HMAA SING 1.089 0.010 0.969 0.019 -NTE CMA HMAB SING 1.089 0.010 0.969 0.019 -NTE CMB HMB SING 1.089 0.010 0.969 0.019 -NTE CMB HMBA SING 1.089 0.010 0.969 0.019 -NTE CMB HMBB SING 1.089 0.010 0.969 0.019 -NTE CMC HMC SING 1.089 0.010 0.969 0.019 -NTE CMC HMCA SING 1.089 0.010 0.969 0.019 -NTE CMC HMCB SING 1.089 0.010 0.969 0.019 -NTE CMD HMD SING 1.089 0.010 0.969 0.019 -NTE CMD HMDA SING 1.089 0.010 0.969 0.019 -NTE CMD HMDB SING 1.089 0.010 0.969 0.019 +NTE N FE SINGLE n 2.04 0.09 2.04 0.09 +NTE FE NA SINGLE n 2.04 0.09 2.04 0.09 +NTE FE NB SINGLE n 2.04 0.09 2.04 0.09 +NTE FE ND SINGLE n 2.04 0.09 2.04 0.09 +NTE N C1C SINGLE y 1.350 0.0200 1.350 0.0200 +NTE N C4C SINGLE y 1.388 0.0142 1.388 0.0142 +NTE O1 NC SINGLE n 1.229 0.0200 1.229 0.0200 +NTE O2 NC DOUBLE n 1.229 0.0200 1.229 0.0200 +NTE NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +NTE NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +NTE NB C1B DOUBLE y 1.350 0.0200 1.350 0.0200 +NTE NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +NTE NC CBB SINGLE n 1.433 0.0100 1.433 0.0100 +NTE ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +NTE ND C4D DOUBLE y 1.350 0.0200 1.350 0.0200 +NTE C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +NTE C1A CHA DOUBLE n 1.393 0.0200 1.393 0.0200 +NTE O1A CGA SINGLE n 1.249 0.0161 1.249 0.0161 +NTE C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +NTE C1B CHB SINGLE n 1.393 0.0200 1.393 0.0200 +NTE C1C C2C DOUBLE y 1.379 0.0175 1.379 0.0175 +NTE C1C CHC SINGLE n 1.393 0.0200 1.393 0.0200 +NTE C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +NTE C1D CHD DOUBLE n 1.393 0.0200 1.393 0.0200 +NTE O1D CGD DOUBLE n 1.249 0.0161 1.249 0.0161 +NTE C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +NTE C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +NTE O2A CGA DOUBLE n 1.249 0.0161 1.249 0.0161 +NTE C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 +NTE C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +NTE C2C C3C SINGLE y 1.401 0.0200 1.401 0.0200 +NTE C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +NTE C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +NTE C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +NTE O2D CGD SINGLE n 1.249 0.0161 1.249 0.0161 +NTE C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +NTE C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +NTE C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +NTE C3B CAB SINGLE n 1.445 0.0100 1.445 0.0100 +NTE C3C C4C DOUBLE y 1.388 0.0111 1.388 0.0111 +NTE C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +NTE C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +NTE C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +NTE C4A CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +NTE C4B CHC DOUBLE n 1.407 0.0200 1.407 0.0200 +NTE C4C CHD SINGLE n 1.407 0.0200 1.407 0.0200 +NTE C4D CHA SINGLE n 1.393 0.0200 1.393 0.0200 +NTE CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +NTE CAB CBB DOUBLE n 1.321 0.0100 1.321 0.0100 +NTE CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +NTE CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +NTE CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +NTE CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +NTE CAA HAA SINGLE n 1.092 0.0100 0.983 0.0149 +NTE CAA HAAA SINGLE n 1.092 0.0100 0.983 0.0149 +NTE CAB HAB SINGLE n 1.085 0.0150 0.942 0.0200 +NTE CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +NTE CAD HAD SINGLE n 1.092 0.0100 0.983 0.0149 +NTE CAD HADA SINGLE n 1.092 0.0100 0.983 0.0149 +NTE CBA HBA SINGLE n 1.092 0.0100 0.985 0.0125 +NTE CBA HBAA SINGLE n 1.092 0.0100 0.985 0.0125 +NTE CBB HBB SINGLE n 1.085 0.0150 0.939 0.0121 +NTE CBC HBC SINGLE n 1.085 0.0150 0.943 0.0100 +NTE CBC HBCA SINGLE n 1.085 0.0150 0.943 0.0100 +NTE CBD HBD SINGLE n 1.092 0.0100 0.985 0.0125 +NTE CBD HBDA SINGLE n 1.092 0.0100 0.985 0.0125 +NTE CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +NTE CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +NTE CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +NTE CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +NTE CMA HMA SINGLE n 1.092 0.0100 0.971 0.0135 +NTE CMA HMAA SINGLE n 1.092 0.0100 0.971 0.0135 +NTE CMA HMAB SINGLE n 1.092 0.0100 0.971 0.0135 +NTE CMB HMB SINGLE n 1.092 0.0100 0.971 0.0135 +NTE CMB HMBA SINGLE n 1.092 0.0100 0.971 0.0135 +NTE CMB HMBB SINGLE n 1.092 0.0100 0.971 0.0135 +NTE CMC HMC SINGLE n 1.092 0.0100 0.971 0.0135 +NTE CMC HMCA SINGLE n 1.092 0.0100 0.971 0.0135 +NTE CMC HMCB SINGLE n 1.092 0.0100 0.971 0.0135 +NTE CMD HMD SINGLE n 1.092 0.0100 0.971 0.0135 +NTE CMD HMDA SINGLE n 1.092 0.0100 0.971 0.0135 +NTE CMD HMDB SINGLE n 1.092 0.0100 0.971 0.0135 loop_ _chem_comp_angle.comp_id @@ -198,155 +275,153 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NTE FE N C1C 118.172 3.00 -NTE FE N C4C 118.172 3.00 -NTE C1C N C4C 105.639 3.04 -NTE N FE NA 109.471 3.00 -NTE N FE NB 109.471 3.00 -NTE N FE ND 109.471 3.00 -NTE NA FE NB 109.471 3.00 -NTE NA FE ND 109.471 3.00 -NTE NB FE ND 109.471 3.00 -NTE FE NA C1A 118.172 3.00 -NTE FE NA C4A 118.172 3.00 -NTE C1A NA C4A 106.556 0.24 -NTE FE NB C1B 118.172 3.00 -NTE FE NB C4B 118.172 3.00 -NTE C1B NB C4B 105.639 0.24 -NTE O1 NC O2 122.186 1.84 -NTE O1 NC CBB 118.907 1.77 -NTE O2 NC CBB 118.907 1.77 -NTE FE ND C1D 118.172 3.00 -NTE FE ND C4D 118.172 3.00 -NTE C1D ND C4D 106.556 0.24 -NTE NA C1A C2A 109.854 0.74 -NTE NA C1A CHA 120.386 0.83 -NTE C2A C1A CHA 129.760 1.03 -NTE CGA O1A H1 110.447 3.00 -NTE NB C1B C2B 108.936 0.74 -NTE NB C1B CHB 120.386 0.83 -NTE C2B C1B CHB 130.678 2.29 -NTE N C1C C2C 108.936 0.74 -NTE N C1C CHC 120.386 0.83 -NTE C2C C1C CHC 130.678 2.29 -NTE ND C1D C2D 109.854 0.74 -NTE ND C1D CHD 120.386 0.83 -NTE C2D C1D CHD 129.760 2.29 -NTE C1A C2A C3A 105.664 2.79 -NTE C1A C2A CAA 125.558 0.97 -NTE C3A C2A CAA 128.778 0.89 -NTE C1B C2B C3B 107.024 0.36 -NTE C1B C2B CMB 125.552 1.61 -NTE C3B C2B CMB 127.424 1.91 -NTE C1C C2C C3C 107.024 0.36 -NTE C1C C2C CMC 125.552 1.61 -NTE C3C C2C CMC 127.424 1.91 -NTE C1D C2D C3D 108.072 1.88 -NTE C1D C2D CMD 125.896 1.61 -NTE C3D C2D CMD 126.032 2.46 -NTE CGD O2D H2 110.447 3.00 -NTE C2A C3A C4A 108.072 1.88 -NTE C2A C3A CMA 126.032 2.46 -NTE C4A C3A CMA 125.896 1.61 -NTE C2B C3B C4B 107.284 0.51 -NTE C2B C3B CAB 125.632 3.00 -NTE C4B C3B CAB 127.084 3.00 -NTE C2C C3C C4C 107.284 0.51 -NTE C2C C3C CAC 125.632 3.00 -NTE C4C C3C CAC 127.084 3.00 -NTE C2D C3D C4D 105.664 2.79 -NTE C2D C3D CAD 128.778 0.89 -NTE C4D C3D CAD 125.558 0.97 -NTE NA C4A C3A 109.854 0.74 -NTE NA C4A CHB 120.386 0.83 -NTE C3A C4A CHB 129.760 2.29 -NTE NB C4B C3B 111.117 3.00 -NTE NB C4B CHC 120.386 0.83 -NTE C3B C4B CHC 128.497 3.00 -NTE N C4C C3C 111.117 3.00 -NTE N C4C CHD 120.386 0.83 -NTE C3C C4C CHD 128.497 3.00 -NTE ND C4D C3D 109.854 0.74 -NTE ND C4D CHA 120.386 0.83 -NTE C3D C4D CHA 129.760 1.03 -NTE C2A CAA CBA 113.577 0.19 -NTE C2A CAA HAA 108.929 0.59 -NTE C2A CAA HAAA 108.929 0.59 -NTE CBA CAA HAA 109.002 1.44 -NTE CBA CAA HAAA 109.002 1.44 -NTE HAA CAA HAAA 107.813 0.92 -NTE C3B CAB CBB 126.997 0.89 -NTE C3B CAB HAB 115.318 0.94 -NTE CBB CAB HAB 117.684 1.68 -NTE C3C CAC CBC 127.851 3.00 -NTE C3C CAC HAC 116.248 0.94 -NTE CBC CAC HAC 115.901 1.67 -NTE C3D CAD CBD 113.577 0.19 -NTE C3D CAD HAD 108.929 0.59 -NTE C3D CAD HADA 108.929 0.59 -NTE CBD CAD HAD 109.002 1.44 -NTE CBD CAD HADA 109.002 1.44 -NTE HAD CAD HADA 107.813 0.92 -NTE CAA CBA CGA 113.874 1.88 -NTE CAA CBA HBA 108.801 1.64 -NTE CAA CBA HBAA 108.801 1.64 -NTE CGA CBA HBA 108.528 0.87 -NTE CGA CBA HBAA 108.528 0.87 -NTE HBA CBA HBAA 107.724 1.61 -NTE NC CBB CAB 121.603 0.71 -NTE NC CBB HBB 119.232 3.00 -NTE CAB CBB HBB 119.166 1.71 -NTE CAC CBC HBC 120.057 3.00 -NTE CAC CBC HBCA 120.057 3.00 -NTE HBC CBC HBCA 119.886 2.37 -NTE CAD CBD CGD 113.874 1.88 -NTE CAD CBD HBD 108.801 1.64 -NTE CAD CBD HBDA 108.801 1.64 -NTE CGD CBD HBD 108.528 0.87 -NTE CGD CBD HBDA 108.528 0.87 -NTE HBD CBD HBDA 107.724 1.61 -NTE O1A CGA O2A 122.931 1.34 -NTE O1A CGA CBA 113.315 1.57 -NTE O2A CGA CBA 123.754 1.42 -NTE O1D CGD O2D 122.931 1.34 -NTE O1D CGD CBD 123.754 1.42 -NTE O2D CGD CBD 113.315 1.57 -NTE C1A CHA C4D 124.711 1.50 -NTE C1A CHA HHA 117.644 0.74 -NTE C4D CHA HHA 117.644 0.74 -NTE C1B CHB C4A 124.711 1.50 -NTE C1B CHB HHB 117.644 0.74 -NTE C4A CHB HHB 117.644 0.74 -NTE C1C CHC C4B 124.711 1.50 -NTE C1C CHC HHC 117.644 0.74 -NTE C4B CHC HHC 117.644 0.74 -NTE C1D CHD C4C 124.711 1.50 -NTE C1D CHD HHD 117.644 0.74 -NTE C4C CHD HHD 117.644 0.74 -NTE C3A CMA HMA 109.504 0.31 -NTE C3A CMA HMAA 109.504 0.31 -NTE C3A CMA HMAB 109.504 0.31 -NTE HMA CMA HMAA 109.268 1.46 -NTE HMA CMA HMAB 109.268 1.46 -NTE HMAA CMA HMAB 109.268 1.46 -NTE C2B CMB HMB 109.504 0.31 -NTE C2B CMB HMBA 109.504 0.31 -NTE C2B CMB HMBB 109.504 0.31 -NTE HMB CMB HMBA 109.268 1.46 -NTE HMB CMB HMBB 109.268 1.46 -NTE HMBA CMB HMBB 109.268 1.46 -NTE C2C CMC HMC 109.504 0.31 -NTE C2C CMC HMCA 109.504 0.31 -NTE C2C CMC HMCB 109.504 0.31 -NTE HMC CMC HMCA 109.268 1.46 -NTE HMC CMC HMCB 109.268 1.46 -NTE HMCA CMC HMCB 109.268 1.46 -NTE C2D CMD HMD 109.504 0.31 -NTE C2D CMD HMDA 109.504 0.31 -NTE C2D CMD HMDB 109.504 0.31 -NTE HMD CMD HMDA 109.268 1.46 -NTE HMD CMD HMDB 109.268 1.46 -NTE HMDA CMD HMDB 109.268 1.46 +NTE FE N C1C 127.1020 5.0 +NTE FE N C4C 127.1020 5.0 +NTE FE NA C1A 127.3755 5.0 +NTE FE NA C4A 127.3755 5.0 +NTE FE NB C1B 127.1020 5.0 +NTE FE NB C4B 127.1020 5.0 +NTE FE ND C1D 127.3755 5.0 +NTE FE ND C4D 127.3755 5.0 +NTE C1C N C4C 105.796 3.00 +NTE C1A NA C4A 105.249 3.00 +NTE C1B NB C4B 105.796 3.00 +NTE O1 NC O2 122.857 1.96 +NTE O1 NC CBB 118.572 2.26 +NTE O2 NC CBB 118.572 2.26 +NTE C1D ND C4D 105.249 3.00 +NTE NA C1A C2A 108.743 1.50 +NTE NA C1A CHA 122.751 3.00 +NTE C2A C1A CHA 128.506 3.00 +NTE NB C1B C2B 109.291 1.50 +NTE NB C1B CHB 122.477 3.00 +NTE C2B C1B CHB 128.232 3.00 +NTE N C1C C2C 109.291 1.50 +NTE N C1C CHC 122.477 3.00 +NTE C2C C1C CHC 128.232 3.00 +NTE ND C1D C2D 108.743 1.50 +NTE ND C1D CHD 122.751 3.00 +NTE C2D C1D CHD 128.506 3.00 +NTE C1A C2A C3A 108.632 3.00 +NTE C1A C2A CAA 125.377 3.00 +NTE C3A C2A CAA 125.990 1.50 +NTE C1B C2B C3B 108.186 3.00 +NTE C1B C2B CMB 126.778 1.50 +NTE C3B C2B CMB 125.036 3.00 +NTE C1C C2C C3C 108.186 3.00 +NTE C1C C2C CMC 126.778 1.50 +NTE C3C C2C CMC 125.036 3.00 +NTE C1D C2D C3D 108.632 3.00 +NTE C1D C2D CMD 126.624 1.50 +NTE C3D C2D CMD 124.744 3.00 +NTE C2A C3A C4A 108.632 3.00 +NTE C2A C3A CMA 124.744 3.00 +NTE C4A C3A CMA 126.624 1.50 +NTE C2B C3B C4B 107.432 3.00 +NTE C2B C3B CAB 125.770 3.00 +NTE C4B C3B CAB 126.798 3.00 +NTE C2C C3C C4C 107.432 3.00 +NTE C2C C3C CAC 125.770 3.00 +NTE C4C C3C CAC 126.798 3.00 +NTE C2D C3D C4D 108.632 3.00 +NTE C2D C3D CAD 125.990 1.50 +NTE C4D C3D CAD 125.377 3.00 +NTE NA C4A C3A 108.743 1.50 +NTE NA C4A CHB 122.751 3.00 +NTE C3A C4A CHB 128.506 3.00 +NTE NB C4B C3B 109.294 2.29 +NTE NB C4B CHC 121.757 3.00 +NTE C3B C4B CHC 128.949 3.00 +NTE N C4C C3C 109.294 2.29 +NTE N C4C CHD 121.757 3.00 +NTE C3C C4C CHD 128.949 3.00 +NTE ND C4D C3D 108.743 1.50 +NTE ND C4D CHA 122.751 3.00 +NTE C3D C4D CHA 128.506 3.00 +NTE C2A CAA CBA 113.932 3.00 +NTE C2A CAA HAA 109.001 1.50 +NTE C2A CAA HAAA 109.001 1.50 +NTE CBA CAA HAA 108.631 1.50 +NTE CBA CAA HAAA 108.631 1.50 +NTE HAA CAA HAAA 107.419 2.31 +NTE C3B CAB CBB 126.322 3.00 +NTE C3B CAB HAB 115.752 1.61 +NTE CBB CAB HAB 117.926 3.00 +NTE C3C CAC CBC 127.109 3.00 +NTE C3C CAC HAC 116.019 1.61 +NTE CBC CAC HAC 116.872 2.59 +NTE C3D CAD CBD 113.932 3.00 +NTE C3D CAD HAD 109.001 1.50 +NTE C3D CAD HADA 109.001 1.50 +NTE CBD CAD HAD 108.631 1.50 +NTE CBD CAD HADA 108.631 1.50 +NTE HAD CAD HADA 107.419 2.31 +NTE CAA CBA CGA 114.716 3.00 +NTE CAA CBA HBA 108.790 1.50 +NTE CAA CBA HBAA 108.790 1.50 +NTE CGA CBA HBA 108.586 1.50 +NTE CGA CBA HBAA 108.586 1.50 +NTE HBA CBA HBAA 107.505 1.50 +NTE NC CBB CAB 121.024 1.50 +NTE NC CBB HBB 119.792 1.50 +NTE CAB CBB HBB 119.184 2.21 +NTE CAC CBC HBC 119.970 1.50 +NTE CAC CBC HBCA 119.970 1.50 +NTE HBC CBC HBCA 120.061 1.50 +NTE CAD CBD CGD 114.716 3.00 +NTE CAD CBD HBD 108.790 1.50 +NTE CAD CBD HBDA 108.790 1.50 +NTE CGD CBD HBD 108.586 1.50 +NTE CGD CBD HBDA 108.586 1.50 +NTE HBD CBD HBDA 107.505 1.50 +NTE O1A CGA O2A 124.063 1.82 +NTE O1A CGA CBA 117.968 3.00 +NTE O2A CGA CBA 117.968 3.00 +NTE O1D CGD O2D 124.063 1.82 +NTE O1D CGD CBD 117.968 3.00 +NTE O2D CGD CBD 117.968 3.00 +NTE C1A CHA C4D 124.237 3.00 +NTE C1A CHA HHA 117.882 3.00 +NTE C4D CHA HHA 117.882 3.00 +NTE C1B CHB C4A 124.237 3.00 +NTE C1B CHB HHB 117.882 3.00 +NTE C4A CHB HHB 117.882 3.00 +NTE C1C CHC C4B 124.237 3.00 +NTE C1C CHC HHC 117.882 3.00 +NTE C4B CHC HHC 117.882 3.00 +NTE C1D CHD C4C 124.237 3.00 +NTE C1D CHD HHD 117.882 3.00 +NTE C4C CHD HHD 117.882 3.00 +NTE C3A CMA HMA 109.572 1.50 +NTE C3A CMA HMAA 109.572 1.50 +NTE C3A CMA HMAB 109.572 1.50 +NTE HMA CMA HMAA 109.322 1.87 +NTE HMA CMA HMAB 109.322 1.87 +NTE HMAA CMA HMAB 109.322 1.87 +NTE C2B CMB HMB 109.572 1.50 +NTE C2B CMB HMBA 109.572 1.50 +NTE C2B CMB HMBB 109.572 1.50 +NTE HMB CMB HMBA 109.322 1.87 +NTE HMB CMB HMBB 109.322 1.87 +NTE HMBA CMB HMBB 109.322 1.87 +NTE C2C CMC HMC 109.572 1.50 +NTE C2C CMC HMCA 109.572 1.50 +NTE C2C CMC HMCB 109.572 1.50 +NTE HMC CMC HMCA 109.322 1.87 +NTE HMC CMC HMCB 109.322 1.87 +NTE HMCA CMC HMCB 109.322 1.87 +NTE C2D CMD HMD 109.572 1.50 +NTE C2D CMD HMDA 109.572 1.50 +NTE C2D CMD HMDB 109.572 1.50 +NTE HMD CMD HMDA 109.322 1.87 +NTE HMD CMD HMDB 109.322 1.87 +NTE HMDA CMD HMDB 109.322 1.87 +NTE N FE NB 89.77 6.92 +NTE N FE NA 172.48 12.51 +NTE N FE ND 89.77 6.92 +NTE NB FE NA 89.77 6.92 +NTE NB FE ND 172.48 12.51 +NTE NA FE ND 89.77 6.92 loop_ _chem_comp_tor.comp_id @@ -358,315 +433,185 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -NTE P_sp2_sp2_1 C2A C1A NA C4A 0.000 10.00 2 -NTE sp2_sp2_1 C2A C1A NA FE 180.000 5.00 2 -NTE P_sp2_sp2_2 CHA C1A NA C4A 180.000 10.00 2 -NTE sp2_sp2_2 CHA C1A NA FE 0.000 5.00 2 -NTE P_sp2_sp2_3 NA C1A C2A C3A 0.000 10.00 2 -NTE P_sp2_sp2_4 NA C1A C2A CAA 180.000 10.00 2 -NTE P_sp2_sp2_5 CHA C1A C2A C3A 180.000 10.00 2 -NTE P_sp2_sp2_6 CHA C1A C2A CAA 0.000 10.00 2 -NTE P_sp2_sp2_7 C1A C2A C3A C4A 0.000 10.00 2 -NTE P_sp2_sp2_8 C1A C2A C3A CMA 180.000 10.00 2 -NTE P_sp2_sp2_9 CAA C2A C3A C4A 180.000 10.00 2 -NTE P_sp2_sp2_10 CAA C2A C3A CMA 0.000 10.00 2 -NTE P_sp2_sp2_11 C2A C3A C4A NA 0.000 10.00 2 -NTE P_sp2_sp2_12 C2A C3A C4A CHB 180.000 10.00 2 -NTE P_sp2_sp2_13 CMA C3A C4A NA 180.000 10.00 2 -NTE P_sp2_sp2_14 CMA C3A C4A CHB 0.000 10.00 2 -NTE other_tor_1 N FE NA C1A 90.000 10.00 1 -NTE other_tor_2 N FE NA C4A -90.000 10.00 1 -NTE P_sp2_sp2_15 C2A C1A NA C4A 0.000 10.00 2 -NTE sp2_sp2_3 C2A C1A NA FE 180.000 5.00 2 -NTE P_sp2_sp2_16 CHA C1A NA C4A 180.000 10.00 2 -NTE sp2_sp2_4 CHA C1A NA FE 0.000 5.00 2 -NTE sp2_sp2_5 NA C1A CHA C4D 0.000 5.00 2 -NTE sp2_sp2_6 NA C1A CHA HHA 180.000 5.00 2 -NTE sp2_sp2_7 C2A C1A CHA C4D 180.000 5.00 2 -NTE sp2_sp2_8 C2A C1A CHA HHA 0.000 5.00 2 -NTE sp2_sp2_9 ND C4D CHA C1A 0.000 5.00 2 -NTE sp2_sp2_10 ND C4D CHA HHA 180.000 5.00 2 -NTE sp2_sp2_11 C3D C4D CHA C1A 180.000 5.00 2 -NTE sp2_sp2_12 C3D C4D CHA HHA 0.000 5.00 2 -NTE P_sp2_sp2_17 C3D C4D ND C1D 0.000 10.00 2 -NTE sp2_sp2_13 C3D C4D ND FE 180.000 5.00 2 -NTE P_sp2_sp2_18 CHA C4D ND C1D 180.000 10.00 2 -NTE sp2_sp2_14 CHA C4D ND FE 0.000 5.00 2 -NTE P_sp2_sp2_19 C2B C1B NB C4B 0.000 10.00 2 -NTE sp2_sp2_15 C2B C1B NB FE 180.000 5.00 2 -NTE P_sp2_sp2_20 CHB C1B NB C4B 180.000 10.00 2 -NTE sp2_sp2_16 CHB C1B NB FE 0.000 5.00 2 -NTE P_sp2_sp2_21 NB C1B C2B C3B 0.000 10.00 2 -NTE P_sp2_sp2_22 NB C1B C2B CMB 180.000 10.00 2 -NTE P_sp2_sp2_23 CHB C1B C2B C3B 180.000 10.00 2 -NTE P_sp2_sp2_24 CHB C1B C2B CMB 0.000 10.00 2 -NTE P_sp2_sp2_25 C1B C2B C3B C4B 0.000 10.00 2 -NTE P_sp2_sp2_26 C1B C2B C3B CAB 180.000 10.00 2 -NTE P_sp2_sp2_27 CMB C2B C3B C4B 180.000 10.00 2 -NTE P_sp2_sp2_28 CMB C2B C3B CAB 0.000 10.00 2 -NTE P_sp2_sp2_29 C2B C3B C4B NB 0.000 10.00 2 -NTE P_sp2_sp2_30 C2B C3B C4B CHC 180.000 10.00 2 -NTE P_sp2_sp2_31 CAB C3B C4B NB 180.000 10.00 2 -NTE P_sp2_sp2_32 CAB C3B C4B CHC 0.000 10.00 2 -NTE other_tor_3 N FE NA C1A 90.000 10.00 1 -NTE other_tor_4 N FE NA C4A -90.000 10.00 1 -NTE P_sp2_sp2_33 C3A C4A NA C1A 0.000 10.00 2 -NTE sp2_sp2_17 C3A C4A NA FE 180.000 5.00 2 -NTE P_sp2_sp2_34 CHB C4A NA C1A 180.000 10.00 2 -NTE sp2_sp2_18 CHB C4A NA FE 0.000 5.00 2 -NTE sp2_sp2_19 NA C4A CHB C1B 0.000 5.00 2 -NTE sp2_sp2_20 NA C4A CHB HHB 180.000 5.00 2 -NTE sp2_sp2_21 C3A C4A CHB C1B 180.000 5.00 2 -NTE sp2_sp2_22 C3A C4A CHB HHB 0.000 5.00 2 -NTE sp2_sp2_23 NB C1B CHB C4A 0.000 5.00 2 -NTE sp2_sp2_24 NB C1B CHB HHB 180.000 5.00 2 -NTE sp2_sp2_25 C2B C1B CHB C4A 180.000 5.00 2 -NTE sp2_sp2_26 C2B C1B CHB HHB 0.000 5.00 2 -NTE P_sp2_sp2_35 C2B C1B NB C4B 0.000 10.00 2 -NTE sp2_sp2_27 C2B C1B NB FE 180.000 5.00 2 -NTE P_sp2_sp2_36 CHB C1B NB C4B 180.000 10.00 2 -NTE sp2_sp2_28 CHB C1B NB FE 0.000 5.00 2 -NTE P_sp2_sp2_37 C2C C1C N C4C 0.000 10.00 2 -NTE sp2_sp2_29 C2C C1C N FE 180.000 5.00 2 -NTE P_sp2_sp2_38 CHC C1C N C4C 180.000 10.00 2 -NTE sp2_sp2_30 CHC C1C N FE 0.000 5.00 2 -NTE P_sp2_sp2_39 N C1C C2C C3C 0.000 10.00 2 -NTE P_sp2_sp2_40 N C1C C2C CMC 180.000 10.00 2 -NTE P_sp2_sp2_41 CHC C1C C2C C3C 180.000 10.00 2 -NTE P_sp2_sp2_42 CHC C1C C2C CMC 0.000 10.00 2 -NTE P_sp2_sp2_43 C1C C2C C3C C4C 0.000 10.00 2 -NTE P_sp2_sp2_44 C1C C2C C3C CAC 180.000 10.00 2 -NTE P_sp2_sp2_45 CMC C2C C3C C4C 180.000 10.00 2 -NTE P_sp2_sp2_46 CMC C2C C3C CAC 0.000 10.00 2 -NTE P_sp2_sp2_47 C2C C3C C4C N 0.000 10.00 2 -NTE P_sp2_sp2_48 C2C C3C C4C CHD 180.000 10.00 2 -NTE P_sp2_sp2_49 CAC C3C C4C N 180.000 10.00 2 -NTE P_sp2_sp2_50 CAC C3C C4C CHD 0.000 10.00 2 -NTE other_tor_5 NA FE N C1C 90.000 10.00 1 -NTE other_tor_6 NA FE N C4C -90.000 10.00 1 -NTE other_tor_7 N FE NB C4B 0.000 10.00 1 -NTE other_tor_8 N FE NB C1B 180.000 10.00 1 -NTE P_sp2_sp2_51 C3B C4B NB C1B 0.000 10.00 2 -NTE sp2_sp2_31 C3B C4B NB FE 180.000 5.00 2 -NTE P_sp2_sp2_52 CHC C4B NB C1B 180.000 10.00 2 -NTE sp2_sp2_32 CHC C4B NB FE 0.000 5.00 2 -NTE sp2_sp2_33 NB C4B CHC C1C 0.000 5.00 2 -NTE sp2_sp2_34 NB C4B CHC HHC 180.000 5.00 2 -NTE sp2_sp2_35 C3B C4B CHC C1C 180.000 5.00 2 -NTE sp2_sp2_36 C3B C4B CHC HHC 0.000 5.00 2 -NTE sp2_sp2_37 N C1C CHC C4B 0.000 5.00 2 -NTE sp2_sp2_38 N C1C CHC HHC 180.000 5.00 2 -NTE sp2_sp2_39 C2C C1C CHC C4B 180.000 5.00 2 -NTE sp2_sp2_40 C2C C1C CHC HHC 0.000 5.00 2 -NTE P_sp2_sp2_53 C2D C1D ND C4D 0.000 10.00 2 -NTE sp2_sp2_41 C2D C1D ND FE 180.000 5.00 2 -NTE P_sp2_sp2_54 CHD C1D ND C4D 180.000 10.00 2 -NTE sp2_sp2_42 CHD C1D ND FE 0.000 5.00 2 -NTE P_sp2_sp2_55 ND C1D C2D C3D 0.000 10.00 2 -NTE P_sp2_sp2_56 ND C1D C2D CMD 180.000 10.00 2 -NTE P_sp2_sp2_57 CHD C1D C2D C3D 180.000 10.00 2 -NTE P_sp2_sp2_58 CHD C1D C2D CMD 0.000 10.00 2 -NTE P_sp2_sp2_59 C1D C2D C3D C4D 0.000 10.00 2 -NTE P_sp2_sp2_60 C1D C2D C3D CAD 180.000 10.00 2 -NTE P_sp2_sp2_61 CMD C2D C3D C4D 180.000 10.00 2 -NTE P_sp2_sp2_62 CMD C2D C3D CAD 0.000 10.00 2 -NTE P_sp2_sp2_63 C2D C3D C4D ND 0.000 10.00 2 -NTE P_sp2_sp2_64 C2D C3D C4D CHA 180.000 10.00 2 -NTE P_sp2_sp2_65 CAD C3D C4D ND 180.000 10.00 2 -NTE P_sp2_sp2_66 CAD C3D C4D CHA 0.000 10.00 2 -NTE other_tor_9 NA FE N C1C 90.000 10.00 1 -NTE other_tor_10 NA FE N C4C -90.000 10.00 1 -NTE other_tor_11 N FE ND C1D 0.000 10.00 1 -NTE other_tor_12 N FE ND C4D 180.000 10.00 1 -NTE P_sp2_sp2_67 C2D C1D ND C4D 0.000 10.00 2 -NTE sp2_sp2_43 C2D C1D ND FE 180.000 5.00 2 -NTE P_sp2_sp2_68 CHD C1D ND C4D 180.000 10.00 2 -NTE sp2_sp2_44 CHD C1D ND FE 0.000 5.00 2 -NTE sp2_sp2_45 ND C1D CHD C4C 0.000 5.00 2 -NTE sp2_sp2_46 ND C1D CHD HHD 180.000 5.00 2 -NTE sp2_sp2_47 C2D C1D CHD C4C 180.000 5.00 2 -NTE sp2_sp2_48 C2D C1D CHD HHD 0.000 5.00 2 -NTE sp2_sp2_49 N C4C CHD C1D 0.000 5.00 2 -NTE sp2_sp2_50 N C4C CHD HHD 180.000 5.00 2 -NTE sp2_sp2_51 C3C C4C CHD C1D 180.000 5.00 2 -NTE sp2_sp2_52 C3C C4C CHD HHD 0.000 5.00 2 -NTE P_sp2_sp2_69 C3C C4C N C1C 0.000 10.00 2 -NTE sp2_sp2_53 C3C C4C N FE 180.000 5.00 2 -NTE P_sp2_sp2_70 CHD C4C N C1C 180.000 10.00 2 -NTE sp2_sp2_54 CHD C4C N FE 0.000 5.00 2 -NTE sp2_sp2_55 CAB CBB NC O1 180.000 5.00 2 -NTE sp2_sp2_56 CAB CBB NC O2 0.000 5.00 2 -NTE sp2_sp2_57 HBB CBB NC O1 0.000 5.00 2 -NTE sp2_sp2_58 HBB CBB NC O2 180.000 5.00 2 -NTE sp2_sp2_59 O2A CGA O1A H1 180.000 5.00 2 -NTE sp2_sp2_60 CBA CGA O1A H1 0.000 5.00 2 -NTE sp2_sp3_1 C1A C2A CAA HAA 150.000 10.00 6 -NTE sp2_sp3_2 C1A C2A CAA CBA -90.000 10.00 6 -NTE sp2_sp3_3 C1A C2A CAA HAAA 30.000 10.00 6 -NTE sp2_sp3_4 C3A C2A CAA HAA -30.000 10.00 6 -NTE sp2_sp3_5 C3A C2A CAA CBA 90.000 10.00 6 -NTE sp2_sp3_6 C3A C2A CAA HAAA -150.000 10.00 6 -NTE sp2_sp3_7 C1B C2B CMB HMB 150.000 10.00 6 -NTE sp2_sp3_8 C1B C2B CMB HMBA -90.000 10.00 6 -NTE sp2_sp3_9 C1B C2B CMB HMBB 30.000 10.00 6 -NTE sp2_sp3_10 C3B C2B CMB HMB -30.000 10.00 6 -NTE sp2_sp3_11 C3B C2B CMB HMBA 90.000 10.00 6 -NTE sp2_sp3_12 C3B C2B CMB HMBB -150.000 10.00 6 -NTE sp2_sp3_13 C1C C2C CMC HMC 150.000 10.00 6 -NTE sp2_sp3_14 C1C C2C CMC HMCA -90.000 10.00 6 -NTE sp2_sp3_15 C1C C2C CMC HMCB 30.000 10.00 6 -NTE sp2_sp3_16 C3C C2C CMC HMC -30.000 10.00 6 -NTE sp2_sp3_17 C3C C2C CMC HMCA 90.000 10.00 6 -NTE sp2_sp3_18 C3C C2C CMC HMCB -150.000 10.00 6 -NTE sp2_sp3_19 C1D C2D CMD HMD 150.000 10.00 6 -NTE sp2_sp3_20 C1D C2D CMD HMDA -90.000 10.00 6 -NTE sp2_sp3_21 C1D C2D CMD HMDB 30.000 10.00 6 -NTE sp2_sp3_22 C3D C2D CMD HMD -30.000 10.00 6 -NTE sp2_sp3_23 C3D C2D CMD HMDA 90.000 10.00 6 -NTE sp2_sp3_24 C3D C2D CMD HMDB -150.000 10.00 6 -NTE sp2_sp2_61 O1D CGD O2D H2 180.000 5.00 2 -NTE sp2_sp2_62 CBD CGD O2D H2 0.000 5.00 2 -NTE sp2_sp3_25 C2A C3A CMA HMA 150.000 10.00 6 -NTE sp2_sp3_26 C2A C3A CMA HMAA -90.000 10.00 6 -NTE sp2_sp3_27 C2A C3A CMA HMAB 30.000 10.00 6 -NTE sp2_sp3_28 C4A C3A CMA HMA -30.000 10.00 6 -NTE sp2_sp3_29 C4A C3A CMA HMAA 90.000 10.00 6 -NTE sp2_sp3_30 C4A C3A CMA HMAB -150.000 10.00 6 -NTE sp2_sp2_63 C2B C3B CAB CBB 180.000 5.00 2 -NTE sp2_sp2_64 C2B C3B CAB HAB 0.000 5.00 2 -NTE sp2_sp2_65 C4B C3B CAB CBB 0.000 5.00 2 -NTE sp2_sp2_66 C4B C3B CAB HAB 180.000 5.00 2 -NTE sp2_sp2_67 C2C C3C CAC CBC 180.000 5.00 2 -NTE sp2_sp2_68 C2C C3C CAC HAC 0.000 5.00 2 -NTE sp2_sp2_69 C4C C3C CAC CBC 0.000 5.00 2 -NTE sp2_sp2_70 C4C C3C CAC HAC 180.000 5.00 2 -NTE sp2_sp3_31 C2D C3D CAD HAD 150.000 10.00 6 -NTE sp2_sp3_32 C2D C3D CAD CBD -90.000 10.00 6 -NTE sp2_sp3_33 C2D C3D CAD HADA 30.000 10.00 6 -NTE sp2_sp3_34 C4D C3D CAD HAD -30.000 10.00 6 -NTE sp2_sp3_35 C4D C3D CAD CBD 90.000 10.00 6 -NTE sp2_sp3_36 C4D C3D CAD HADA -150.000 10.00 6 -NTE sp3_sp3_1 C2A CAA CBA CGA 180.000 10.00 3 -NTE sp3_sp3_2 C2A CAA CBA HBA -60.000 10.00 3 -NTE sp3_sp3_3 C2A CAA CBA HBAA 60.000 10.00 3 -NTE sp3_sp3_4 HAA CAA CBA CGA 60.000 10.00 3 -NTE sp3_sp3_5 HAA CAA CBA HBA 180.000 10.00 3 -NTE sp3_sp3_6 HAA CAA CBA HBAA -60.000 10.00 3 -NTE sp3_sp3_7 HAAA CAA CBA CGA -60.000 10.00 3 -NTE sp3_sp3_8 HAAA CAA CBA HBA 60.000 10.00 3 -NTE sp3_sp3_9 HAAA CAA CBA HBAA 180.000 10.00 3 -NTE sp2_sp2_71 C3B CAB CBB NC 180.000 5.00 2 -NTE sp2_sp2_72 C3B CAB CBB HBB 0.000 5.00 2 -NTE sp2_sp2_73 HAB CAB CBB NC 0.000 5.00 2 -NTE sp2_sp2_74 HAB CAB CBB HBB 180.000 5.00 2 -NTE sp2_sp2_75 C3C CAC CBC HBC 180.000 5.00 2 -NTE sp2_sp2_76 C3C CAC CBC HBCA 0.000 5.00 2 -NTE sp2_sp2_77 HAC CAC CBC HBC 0.000 5.00 2 -NTE sp2_sp2_78 HAC CAC CBC HBCA 180.000 5.00 2 -NTE sp3_sp3_10 C3D CAD CBD CGD 180.000 10.00 3 -NTE sp3_sp3_11 C3D CAD CBD HBD -60.000 10.00 3 -NTE sp3_sp3_12 C3D CAD CBD HBDA 60.000 10.00 3 -NTE sp3_sp3_13 HAD CAD CBD CGD 60.000 10.00 3 -NTE sp3_sp3_14 HAD CAD CBD HBD 180.000 10.00 3 -NTE sp3_sp3_15 HAD CAD CBD HBDA -60.000 10.00 3 -NTE sp3_sp3_16 HADA CAD CBD CGD -60.000 10.00 3 -NTE sp3_sp3_17 HADA CAD CBD HBD 60.000 10.00 3 -NTE sp3_sp3_18 HADA CAD CBD HBDA 180.000 10.00 3 -NTE sp2_sp3_37 O1A CGA CBA HBA 0.000 10.00 6 -NTE sp2_sp3_38 O1A CGA CBA CAA 120.000 10.00 6 -NTE sp2_sp3_39 O1A CGA CBA HBAA -120.000 10.00 6 -NTE sp2_sp3_40 O2A CGA CBA HBA 180.000 10.00 6 -NTE sp2_sp3_41 O2A CGA CBA CAA -60.000 10.00 6 -NTE sp2_sp3_42 O2A CGA CBA HBAA 60.000 10.00 6 -NTE sp2_sp3_43 O1D CGD CBD HBD 0.000 10.00 6 -NTE sp2_sp3_44 O1D CGD CBD CAD 120.000 10.00 6 -NTE sp2_sp3_45 O1D CGD CBD HBDA -120.000 10.00 6 -NTE sp2_sp3_46 O2D CGD CBD HBD 180.000 10.00 6 -NTE sp2_sp3_47 O2D CGD CBD CAD -60.000 10.00 6 -NTE sp2_sp3_48 O2D CGD CBD HBDA 60.000 10.00 6 +NTE const_0 CHC C1C N C4C 180.000 0.0 1 +NTE const_1 CHD C4C N C1C 180.000 0.0 1 +NTE const_2 CHC C1C C2C CMC 0.000 0.0 1 +NTE sp2_sp2_1 N C1C CHC C4B 0.000 5.0 2 +NTE const_3 CHD C1D C2D CMD 0.000 0.0 1 +NTE sp2_sp2_2 ND C1D CHD C4C 0.000 5.0 2 +NTE const_4 CAA C2A C3A CMA 0.000 0.0 1 +NTE sp2_sp3_1 C1A C2A CAA CBA -90.000 20.0 6 +NTE const_5 CMB C2B C3B CAB 0.000 0.0 1 +NTE sp2_sp3_2 C1B C2B CMB HMB 150.000 20.0 6 +NTE const_6 CMC C2C C3C CAC 0.000 0.0 1 +NTE sp2_sp3_3 C1C C2C CMC HMC 150.000 20.0 6 +NTE const_7 CMD C2D C3D CAD 0.000 0.0 1 +NTE sp2_sp3_4 C1D C2D CMD HMD 150.000 20.0 6 +NTE const_8 CMA C3A C4A CHB 0.000 0.0 1 +NTE sp2_sp3_5 C2A C3A CMA HMA 150.000 20.0 6 +NTE const_9 CAB C3B C4B CHC 0.000 0.0 1 +NTE sp2_sp2_3 C2B C3B CAB CBB 180.000 5.0 2 +NTE const_10 CAC C3C C4C CHD 0.000 0.0 1 +NTE sp2_sp2_4 C2C C3C CAC CBC 180.000 5.0 2 +NTE const_11 CAD C3D C4D CHA 0.000 0.0 1 +NTE sp2_sp3_6 C2D C3D CAD CBD -90.000 20.0 6 +NTE sp2_sp2_5 NA C4A CHB C1B 0.000 5.0 2 +NTE sp2_sp2_6 NB C4B CHC C1C 0.000 5.0 2 +NTE sp2_sp2_7 N C4C CHD C1D 0.000 5.0 2 +NTE sp2_sp2_8 ND C4D CHA C1A 0.000 5.0 2 +NTE sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +NTE sp2_sp2_9 C3B CAB CBB NC 180.000 5.0 2 +NTE sp2_sp2_10 C3C CAC CBC HBC 180.000 5.0 2 +NTE sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +NTE sp2_sp3_7 O1A CGA CBA CAA 120.000 20.0 6 +NTE sp2_sp3_8 O1D CGD CBD CAD 120.000 20.0 6 +NTE const_12 CHB C4A NA C1A 180.000 0.0 1 +NTE const_13 CHA C1A NA C4A 180.000 0.0 1 +NTE const_14 CHC C4B NB C1B 180.000 0.0 1 +NTE const_15 CHB C1B NB C4B 180.000 0.0 1 +NTE sp2_sp2_11 CAB CBB NC O1 180.000 5.0 2 +NTE const_16 CHD C1D ND C4D 180.000 0.0 1 +NTE const_17 CHA C4D ND C1D 180.000 0.0 1 +NTE const_18 CHA C1A C2A CAA 0.000 0.0 1 +NTE sp2_sp2_12 NA C1A CHA C4D 0.000 5.0 2 +NTE const_19 CHB C1B C2B CMB 0.000 0.0 1 +NTE sp2_sp2_13 NB C1B CHB C4A 0.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -NTE plan-1 CBB 0.020 -NTE plan-1 NC 0.020 -NTE plan-1 O1 0.020 -NTE plan-1 O2 0.020 -NTE plan-2 C1A 0.020 -NTE plan-2 C2A 0.020 -NTE plan-2 C3A 0.020 -NTE plan-2 C4A 0.020 -NTE plan-2 CAA 0.020 -NTE plan-2 CHA 0.020 -NTE plan-2 CHB 0.020 -NTE plan-2 CMA 0.020 -NTE plan-2 NA 0.020 -NTE plan-3 C1B 0.020 -NTE plan-3 C2B 0.020 -NTE plan-3 C3B 0.020 -NTE plan-3 C4B 0.020 -NTE plan-3 CAB 0.020 -NTE plan-3 CHB 0.020 -NTE plan-3 CHC 0.020 -NTE plan-3 CMB 0.020 -NTE plan-3 NB 0.020 -NTE plan-4 C1C 0.020 -NTE plan-4 C2C 0.020 -NTE plan-4 C3C 0.020 -NTE plan-4 C4C 0.020 -NTE plan-4 CAC 0.020 -NTE plan-4 CHC 0.020 -NTE plan-4 CHD 0.020 -NTE plan-4 CMC 0.020 -NTE plan-4 N 0.020 -NTE plan-5 C1D 0.020 -NTE plan-5 C2D 0.020 -NTE plan-5 C3D 0.020 -NTE plan-5 C4D 0.020 -NTE plan-5 CAD 0.020 -NTE plan-5 CHA 0.020 -NTE plan-5 CHD 0.020 -NTE plan-5 CMD 0.020 -NTE plan-5 ND 0.020 -NTE plan-6 C3B 0.020 -NTE plan-6 CAB 0.020 -NTE plan-6 CBB 0.020 -NTE plan-6 HAB 0.020 -NTE plan-7 C3C 0.020 -NTE plan-7 CAC 0.020 -NTE plan-7 CBC 0.020 -NTE plan-7 HAC 0.020 -NTE plan-8 CAB 0.020 -NTE plan-8 CBB 0.020 -NTE plan-8 HBB 0.020 -NTE plan-8 NC 0.020 -NTE plan-9 CAC 0.020 -NTE plan-9 CBC 0.020 -NTE plan-9 HBC 0.020 -NTE plan-9 HBCA 0.020 -NTE plan-10 CBA 0.020 -NTE plan-10 CGA 0.020 -NTE plan-10 O1A 0.020 -NTE plan-10 O2A 0.020 -NTE plan-11 CBD 0.020 -NTE plan-11 CGD 0.020 -NTE plan-11 O1D 0.020 -NTE plan-11 O2D 0.020 -NTE plan-12 C1A 0.020 -NTE plan-12 C4D 0.020 -NTE plan-12 CHA 0.020 -NTE plan-12 HHA 0.020 -NTE plan-13 C1B 0.020 -NTE plan-13 C4A 0.020 -NTE plan-13 CHB 0.020 -NTE plan-13 HHB 0.020 -NTE plan-14 C1C 0.020 -NTE plan-14 C4B 0.020 -NTE plan-14 CHC 0.020 -NTE plan-14 HHC 0.020 -NTE plan-15 C1D 0.020 -NTE plan-15 C4C 0.020 -NTE plan-15 CHD 0.020 -NTE plan-15 HHD 0.020 +NTE plan-16 FE 0.060 +NTE plan-16 N 0.060 +NTE plan-16 C1C 0.060 +NTE plan-16 C4C 0.060 +NTE plan-17 FE 0.060 +NTE plan-17 NA 0.060 +NTE plan-17 C1A 0.060 +NTE plan-17 C4A 0.060 +NTE plan-18 FE 0.060 +NTE plan-18 NB 0.060 +NTE plan-18 C1B 0.060 +NTE plan-18 C4B 0.060 +NTE plan-19 FE 0.060 +NTE plan-19 ND 0.060 +NTE plan-19 C1D 0.060 +NTE plan-19 C4D 0.060 +NTE plan-1 C1C 0.020 +NTE plan-1 C2C 0.020 +NTE plan-1 C3C 0.020 +NTE plan-1 C4C 0.020 +NTE plan-1 CAC 0.020 +NTE plan-1 CHC 0.020 +NTE plan-1 CHD 0.020 +NTE plan-1 CMC 0.020 +NTE plan-1 N 0.020 +NTE plan-2 C1D 0.020 +NTE plan-2 C2D 0.020 +NTE plan-2 C3D 0.020 +NTE plan-2 C4D 0.020 +NTE plan-2 CAD 0.020 +NTE plan-2 CHA 0.020 +NTE plan-2 CHD 0.020 +NTE plan-2 CMD 0.020 +NTE plan-2 ND 0.020 +NTE plan-3 C1A 0.020 +NTE plan-3 C2A 0.020 +NTE plan-3 C3A 0.020 +NTE plan-3 C4A 0.020 +NTE plan-3 CAA 0.020 +NTE plan-3 CHA 0.020 +NTE plan-3 CHB 0.020 +NTE plan-3 CMA 0.020 +NTE plan-3 NA 0.020 +NTE plan-4 C1B 0.020 +NTE plan-4 C2B 0.020 +NTE plan-4 C3B 0.020 +NTE plan-4 C4B 0.020 +NTE plan-4 CAB 0.020 +NTE plan-4 CHB 0.020 +NTE plan-4 CHC 0.020 +NTE plan-4 CMB 0.020 +NTE plan-4 NB 0.020 +NTE plan-5 CBB 0.020 +NTE plan-5 NC 0.020 +NTE plan-5 O1 0.020 +NTE plan-5 O2 0.020 +NTE plan-6 C3B 0.020 +NTE plan-6 CAB 0.020 +NTE plan-6 CBB 0.020 +NTE plan-6 HAB 0.020 +NTE plan-7 C3C 0.020 +NTE plan-7 CAC 0.020 +NTE plan-7 CBC 0.020 +NTE plan-7 HAC 0.020 +NTE plan-8 CAB 0.020 +NTE plan-8 CBB 0.020 +NTE plan-8 HBB 0.020 +NTE plan-8 NC 0.020 +NTE plan-9 CAC 0.020 +NTE plan-9 CBC 0.020 +NTE plan-9 HBC 0.020 +NTE plan-9 HBCA 0.020 +NTE plan-10 CBA 0.020 +NTE plan-10 CGA 0.020 +NTE plan-10 O1A 0.020 +NTE plan-10 O2A 0.020 +NTE plan-11 CBD 0.020 +NTE plan-11 CGD 0.020 +NTE plan-11 O1D 0.020 +NTE plan-11 O2D 0.020 +NTE plan-12 C1A 0.020 +NTE plan-12 C4D 0.020 +NTE plan-12 CHA 0.020 +NTE plan-12 HHA 0.020 +NTE plan-13 C1B 0.020 +NTE plan-13 C4A 0.020 +NTE plan-13 CHB 0.020 +NTE plan-13 HHB 0.020 +NTE plan-14 C1C 0.020 +NTE plan-14 C4B 0.020 +NTE plan-14 CHC 0.020 +NTE plan-14 HHC 0.020 +NTE plan-15 C1D 0.020 +NTE plan-15 C4C 0.020 +NTE plan-15 CHD 0.020 +NTE plan-15 HHD 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +NTE ring-1 N YES +NTE ring-1 C1C YES +NTE ring-1 C2C YES +NTE ring-1 C3C YES +NTE ring-1 C4C YES +NTE ring-2 ND YES +NTE ring-2 C1D YES +NTE ring-2 C2D YES +NTE ring-2 C3D YES +NTE ring-2 C4D YES +NTE ring-3 NA YES +NTE ring-3 C1A YES +NTE ring-3 C2A YES +NTE ring-3 C3A YES +NTE ring-3 C4A YES +NTE ring-4 NB YES +NTE ring-4 C1B YES +NTE ring-4 C2B YES +NTE ring-4 C3B YES +NTE ring-4 C4B YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NTE acedrg 311 'dictionary generator' +NTE 'acedrg_database' 12 'data source' +NTE rdkit 2019.09.1 'Chemoinformatics tool' +NTE servalcat 0.4.93 'optimization tool' +NTE metalCoord 0.1.63 'metal coordination analysis' diff --git a/n/NUF.cif b/n/NUF.cif index e73fd4b09..9b27271bd 100644 --- a/n/NUF.cif +++ b/n/NUF.cif @@ -7,201 +7,290 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NUF NUF 'N,N-Bis[4-[[1-(2-ethyl)piperidine]o ' NON-POLYMER 83 45 . +NUF NUF "[2,2'-{(4,5-difluorobenzene-1,2-diyl)bis[(nitrilo-kappaN)methylylidene]}bis{5-[2-(piperidin-1-yl)ethoxy]phenolato-kappaO}(2-)]nickel (II)" NON-POLYMER 82 44 . data_comp_NUF loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NUF C1 C CR66 0 19.852 24.562 4.732 -NUF F1 F F 0.000 27.795 27.686 4.876 -NUF N1 N N 0.000 22.704 25.653 5.090 -NUF O1 O O2 0.000 19.765 25.892 5.017 -NUF NI1 NI NI 0.000 21.354 27.094 5.209 -NUF C2 C CR16 0.000 18.670 23.847 4.587 -NUF F2 F F 0.000 27.408 25.003 4.667 -NUF N2 N N 0.000 22.972 28.269 5.301 -NUF O2 O O2 0.000 20.035 28.589 5.242 -NUF C3 C CR6 0.000 18.707 22.481 4.344 -NUF N3 N NT 0.000 16.515 19.205 1.868 -NUF O3 O O2 0.000 17.554 21.784 4.172 -NUF C4 C CR16 0.000 19.913 21.798 4.247 -NUF N4 N NT 0.000 17.008 36.224 6.138 -NUF O4 O O2 0.000 18.427 33.012 5.064 -NUF C5 C CR16 0.000 21.120 22.453 4.403 -NUF C6 C CR66 0.000 21.150 23.821 4.645 -NUF C7 C CR16 0.000 22.483 24.454 4.792 -NUF C8 C CR56 0.000 24.009 26.136 5.103 -NUF C9 C CR16 0.000 25.084 25.298 4.889 -NUF C10 C CR6 0.000 26.356 25.829 4.827 -NUF C11 C CR6 0.000 26.543 27.196 4.934 -NUF C12 C CR16 0.000 25.442 28.059 5.093 -NUF C13 C CR56 0.000 24.172 27.511 5.205 -NUF C14 C CR16 0.000 22.968 29.536 5.175 -NUF C15 C CR66 0.000 21.753 30.422 5.154 -NUF C16 C CR16 0.000 21.931 31.814 5.102 -NUF C17 C CR16 0.000 20.834 32.684 5.079 -NUF C18 C CR6 0.000 19.529 32.177 5.105 -NUF C19 C CR16 0.000 19.312 30.812 5.145 -NUF C20 C CR66 0.000 20.359 29.911 5.175 -NUF C21 C CH2 0.000 17.645 20.493 3.578 -NUF C22 C CH2 0.000 17.109 20.521 2.151 -NUF C23 C CH2 0.000 16.840 18.779 0.498 -NUF C24 C CH2 0.000 16.335 17.352 0.290 -NUF C25 C CH2 0.000 14.838 17.307 0.513 -NUF C26 C CH2 0.000 14.473 17.877 1.863 -NUF C27 C CH2 0.000 15.052 19.264 2.039 -NUF C28 C CH2 0.000 18.434 34.300 5.675 -NUF C29 C CH2 0.000 16.992 34.806 5.755 -NUF C30 C CH2 0.000 17.997 36.960 5.333 -NUF C31 C CH2 0.000 18.154 38.370 5.899 -NUF C32 C CH2 0.000 16.816 39.102 5.926 -NUF C33 C CH2 0.000 15.696 38.240 6.523 -NUF C34 C CH2 0.000 15.684 36.824 5.941 -NUF H2 H H 0.000 17.720 24.355 4.664 -NUF H4 H H 0.000 19.907 20.737 4.046 -NUF H5 H H 0.000 22.045 21.899 4.336 -NUF H7 H H 0.000 23.345 23.824 4.627 -NUF H9 H H 0.000 24.931 24.235 4.771 -NUF H12 H H 0.000 25.583 29.129 5.127 -NUF H14 H H 0.000 23.928 30.020 5.074 -NUF H16 H H 0.000 22.931 32.221 5.079 -NUF H17 H H 0.000 20.995 33.751 5.041 -NUF H19 H H 0.000 18.298 30.441 5.153 -NUF H21 H H 0.000 18.699 20.178 3.561 -NUF H21A H H 0.000 17.052 19.781 4.171 -NUF H22 H H 0.000 17.928 20.725 1.445 -NUF H22A H H 0.000 16.347 21.308 2.050 -NUF H23 H H 0.000 16.354 19.452 -0.224 -NUF H23A H H 0.000 17.929 18.811 0.349 -NUF H24 H H 0.000 16.562 17.029 -0.737 -NUF H24A H H 0.000 16.832 16.680 1.005 -NUF H25 H H 0.000 14.342 17.899 -0.270 -NUF H25A H H 0.000 14.501 16.261 0.464 -NUF H26 H H 0.000 13.377 17.934 1.943 -NUF H26A H H 0.000 14.873 17.220 2.649 -NUF H27 H H 0.000 14.814 19.637 3.046 -NUF H27A H H 0.000 14.621 19.941 1.287 -NUF H28 H H 0.000 18.861 34.231 6.686 -NUF H28A H H 0.000 19.040 34.994 5.074 -NUF H29 H H 0.000 16.437 34.225 6.506 -NUF H29A H H 0.000 16.504 34.692 4.776 -NUF H30 H H 0.000 18.965 36.438 5.370 -NUF H30A H H 0.000 17.654 37.018 4.290 -NUF H31 H H 0.000 18.544 38.301 6.925 -NUF H31A H H 0.000 18.856 38.933 5.266 -NUF H32 H H 0.000 16.925 40.009 6.539 -NUF H32A H H 0.000 16.541 39.368 4.895 -NUF H33 H H 0.000 15.849 38.171 7.610 -NUF H33A H H 0.000 14.730 38.718 6.302 -NUF H34 H H 0.000 15.451 36.866 4.867 -NUF H34A H H 0.000 14.922 36.218 6.453 +NUF NI1 NI1 NI NI 2.00 21.565 27.075 4.893 +NUF C1 C1 C CR6 0 20.004 24.735 4.553 +NUF F1 F1 F F 0 27.916 27.814 5.136 +NUF N1 N1 N N 1 22.821 25.655 4.790 +NUF O1 O1 O OC -1 20.070 25.991 4.740 +NUF C2 C2 C CR16 0 18.722 24.104 4.378 +NUF F2 F2 F F 0 27.672 25.160 4.841 +NUF N2 N2 N N 1 23.058 28.225 5.075 +NUF O2 O2 O OC -1 20.297 28.427 4.944 +NUF C3 C3 C CR6 0 18.601 22.733 4.177 +NUF N3 N3 N N30 0 16.231 19.373 1.963 +NUF O3 O3 O O 0 17.275 22.353 4.030 +NUF C4 C4 C CR16 0 19.746 21.946 4.142 +NUF N4 N4 N N30 0 17.220 36.175 5.755 +NUF O4 O4 O O 0 18.215 32.548 5.640 +NUF C5 C5 C CR16 0 20.980 22.533 4.312 +NUF C6 C6 C CR6 0 21.148 23.915 4.524 +NUF C7 C7 C C1 0 22.498 24.412 4.683 +NUF C8 C8 C CR6 0 24.165 26.123 4.869 +NUF C9 C9 C CR16 0 25.322 25.335 4.809 +NUF C10 C10 C CR6 0 26.557 25.920 4.900 +NUF C11 C11 C CR6 0 26.681 27.274 5.050 +NUF C12 C12 C CR16 0 25.574 28.077 5.114 +NUF C13 C13 C CR6 0 24.294 27.517 5.023 +NUF C14 C14 C C1 0 22.968 29.502 5.221 +NUF C15 C15 C CR6 0 21.729 30.244 5.324 +NUF C16 C16 C CR16 0 21.818 31.626 5.572 +NUF C17 C17 C CR16 0 20.715 32.439 5.697 +NUF C18 C18 C CR6 0 19.441 31.904 5.540 +NUF C19 C19 C CR16 0 19.305 30.539 5.299 +NUF C20 C20 C CR6 0 20.452 29.669 5.177 +NUF C21 C21 C CH2 0 16.855 20.988 3.829 +NUF C22 C22 C CH2 0 16.724 20.720 2.341 +NUF C23 C23 C CH2 0 16.881 18.807 0.735 +NUF C24 C24 C CH2 0 16.458 17.364 0.466 +NUF C25 C25 C CH2 0 14.941 17.214 0.415 +NUF C26 C26 C CH2 0 14.286 17.807 1.658 +NUF C27 C27 C CH2 0 14.737 19.245 1.909 +NUF C28 C28 C CH2 0 18.045 33.862 6.218 +NUF C29 C29 C CH2 0 17.345 34.787 5.248 +NUF C30 C30 C CH2 0 18.003 37.201 4.997 +NUF C31 C31 C CH2 0 17.998 38.559 5.697 +NUF C32 C32 C CH2 0 16.582 39.042 5.997 +NUF C33 C33 C CH2 0 15.776 37.978 6.735 +NUF C34 C34 C CH2 0 15.817 36.630 6.017 +NUF H2 H2 H H 0 17.952 24.640 4.401 +NUF H4 H4 H H 0 19.690 21.018 4.007 +NUF H5 H5 H H 0 21.745 21.984 4.287 +NUF H7 H7 H H 0 23.176 23.765 4.730 +NUF H9 H9 H H 0 25.258 24.408 4.705 +NUF H12 H12 H H 0 25.680 29.000 5.217 +NUF H14 H14 H H 0 23.757 30.007 5.253 +NUF H16 H16 H H 0 22.672 32.011 5.671 +NUF H17 H17 H H 0 20.836 33.356 5.857 +NUF H19 H19 H H 0 18.448 30.168 5.206 +NUF H21 H21 H H 0 15.993 20.854 4.258 +NUF H21A H21A H H 0 17.492 20.370 4.223 +NUF H22 H22 H H 0 16.121 21.397 1.964 +NUF H22A H22A H H 0 17.608 20.864 1.940 +NUF H23 H23 H H 0 17.849 18.832 0.843 +NUF H23A H23A H H 0 16.652 19.360 -0.036 +NUF H24 H24 H H 0 16.820 16.784 1.171 +NUF H24A H24A H H 0 16.841 17.071 -0.388 +NUF H25 H25 H H 0 14.711 16.264 0.348 +NUF H25A H25A H H 0 14.595 17.662 -0.384 +NUF H26 H26 H H 0 14.510 17.256 2.439 +NUF H26A H26A H H 0 13.312 17.789 1.549 +NUF H27 H27 H H 0 14.388 19.820 1.202 +NUF H27A H27A H H 0 14.358 19.549 2.753 +NUF H28 H28 H H 0 18.900 34.246 6.462 +NUF H28A H28A H H 0 17.509 33.782 7.025 +NUF H29 H29 H H 0 17.847 34.787 4.404 +NUF H29A H29A H H 0 16.452 34.421 5.063 +NUF H30 H30 H H 0 17.629 37.297 4.101 +NUF H30A H30A H H 0 18.925 36.898 4.905 +NUF H31 H31 H H 0 18.450 39.217 5.127 +NUF H31A H31A H H 0 18.503 38.493 6.536 +NUF H32 H32 H H 0 16.130 39.271 5.158 +NUF H32A H32A H H 0 16.625 39.854 6.544 +NUF H33 H33 H H 0 14.844 38.274 6.811 +NUF H33A H33A H H 0 16.131 37.872 7.643 +NUF H34 H34 H H 0 15.362 35.966 6.567 +NUF H34A H34A H H 0 15.335 36.697 5.171 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NUF C1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|O<2>} +NUF F1 F(C[6a]C[6a]2) +NUF N1 N(C[6a]C[6a]2)(CC[6a]H) +NUF O1 O(C[6a]C[6a]2) +NUF C2 C[6a](C[6a]C[6a]O)2(H){1|H<1>,2|C<3>} +NUF F2 F(C[6a]C[6a]2) +NUF N2 N(C[6a]C[6a]2)(CC[6a]H) +NUF O2 O(C[6a]C[6a]2) +NUF C3 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|H<1>,1|O<1>} +NUF N3 N[6](C[6]C[6]HH)2(CCHH){1|C<4>,4|H<1>} +NUF O3 O(C[6a]C[6a]2)(CCHH) +NUF C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +NUF N4 N[6](C[6]C[6]HH)2(CCHH){1|C<4>,4|H<1>} +NUF O4 O(C[6a]C[6a]2)(CCHH) +NUF C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|O<1>,1|O<2>} +NUF C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHN){1|C<3>,2|H<1>} +NUF C7 C(C[6a]C[6a]2)(NC[6a])(H) +NUF C8 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NC){1|C<3>,1|F<1>,1|H<1>} +NUF C9 C[6a](C[6a]C[6a]F)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|N<2>} +NUF C10 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(F){1|C<3>,1|H<1>,1|N<2>} +NUF C11 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(F){1|C<3>,1|H<1>,1|N<2>} +NUF C12 C[6a](C[6a]C[6a]F)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|N<2>} +NUF C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NC){1|C<3>,1|F<1>,1|H<1>} +NUF C14 C(C[6a]C[6a]2)(NC[6a])(H) +NUF C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHN){1|C<3>,2|H<1>} +NUF C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|O<1>,1|O<2>} +NUF C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +NUF C18 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|H<1>,1|O<1>} +NUF C19 C[6a](C[6a]C[6a]O)2(H){1|H<1>,2|C<3>} +NUF C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|O<2>} +NUF C21 C(CN[6]HH)(OC[6a])(H)2 +NUF C22 C(N[6]C[6]2)(CHHO)(H)2 +NUF C23 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +NUF C24 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +NUF C25 C[6](C[6]C[6]HH)2(H)2{1|N<3>,4|H<1>} +NUF C26 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +NUF C27 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +NUF C28 C(CN[6]HH)(OC[6a])(H)2 +NUF C29 C(N[6]C[6]2)(CHHO)(H)2 +NUF C30 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +NUF C31 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +NUF C32 C[6](C[6]C[6]HH)2(H)2{1|N<3>,4|H<1>} +NUF C33 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +NUF C34 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +NUF H2 H(C[6a]C[6a]2) +NUF H4 H(C[6a]C[6a]2) +NUF H5 H(C[6a]C[6a]2) +NUF H7 H(CC[6a]N) +NUF H9 H(C[6a]C[6a]2) +NUF H12 H(C[6a]C[6a]2) +NUF H14 H(CC[6a]N) +NUF H16 H(C[6a]C[6a]2) +NUF H17 H(C[6a]C[6a]2) +NUF H19 H(C[6a]C[6a]2) +NUF H21 H(CCHO) +NUF H21A H(CCHO) +NUF H22 H(CN[6]CH) +NUF H22A H(CN[6]CH) +NUF H23 H(C[6]C[6]N[6]H) +NUF H23A H(C[6]C[6]N[6]H) +NUF H24 H(C[6]C[6]2H) +NUF H24A H(C[6]C[6]2H) +NUF H25 H(C[6]C[6]2H) +NUF H25A H(C[6]C[6]2H) +NUF H26 H(C[6]C[6]2H) +NUF H26A H(C[6]C[6]2H) +NUF H27 H(C[6]C[6]N[6]H) +NUF H27A H(C[6]C[6]N[6]H) +NUF H28 H(CCHO) +NUF H28A H(CCHO) +NUF H29 H(CN[6]CH) +NUF H29A H(CN[6]CH) +NUF H30 H(C[6]C[6]N[6]H) +NUF H30A H(C[6]C[6]N[6]H) +NUF H31 H(C[6]C[6]2H) +NUF H31A H(C[6]C[6]2H) +NUF H32 H(C[6]C[6]2H) +NUF H32A H(C[6]C[6]2H) +NUF H33 H(C[6]C[6]2H) +NUF H33A H(C[6]C[6]2H) +NUF H34 H(C[6]C[6]N[6]H) +NUF H34A H(C[6]C[6]N[6]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NUF C1 O1 SING 1.373 0.020 1.373 0.020 -NUF C1 C2 DOUB 1.388 0.013 1.388 0.013 -NUF C1 C6 SING 1.399 0.015 1.399 0.015 -NUF F1 C11 SING 1.350 0.012 1.350 0.012 -NUF N1 NI1 SING 1.904 0.020 1.904 0.020 -NUF N1 C7 DOUB 1.304 0.010 1.304 0.010 -NUF N1 C8 SING 1.422 0.010 1.422 0.010 -NUF O1 NI1 SING 1.853 0.020 1.853 0.020 -NUF NI1 N2 SING 1.904 0.020 1.904 0.020 -NUF NI1 O2 SING 1.853 0.020 1.853 0.020 -NUF C2 C3 SING 1.382 0.016 1.382 0.016 -NUF C2 H2 SING 1.082 0.013 0.940 0.020 -NUF F2 C10 SING 1.350 0.012 1.350 0.012 -NUF N2 C13 SING 1.422 0.010 1.422 0.010 -NUF N2 C14 DOUB 1.304 0.010 1.304 0.010 -NUF O2 C20 SING 1.373 0.020 1.373 0.020 -NUF C3 O3 SING 1.370 0.016 1.370 0.016 -NUF C3 C4 DOUB 1.384 0.015 1.384 0.015 -NUF N3 C22 SING 1.470 0.010 1.470 0.010 -NUF N3 C23 SING 1.459 0.020 1.459 0.020 -NUF N3 C27 SING 1.459 0.020 1.459 0.020 -NUF O3 C21 SING 1.431 0.014 1.431 0.014 -NUF C4 C5 SING 1.363 0.018 1.363 0.018 -NUF C4 H4 SING 1.082 0.013 0.949 0.020 -NUF N4 C29 SING 1.470 0.010 1.470 0.010 -NUF N4 C30 SING 1.459 0.020 1.459 0.020 -NUF N4 C34 SING 1.459 0.020 1.459 0.020 -NUF O4 C18 SING 1.370 0.016 1.370 0.016 -NUF O4 C28 SING 1.431 0.014 1.431 0.014 -NUF C5 C6 DOUB 1.409 0.014 1.409 0.014 -NUF C5 H5 SING 1.082 0.013 0.950 0.020 -NUF C6 C7 SING 1.430 0.018 1.430 0.018 -NUF C7 H7 SING 1.082 0.013 0.939 0.018 -NUF C8 C9 DOUB 1.387 0.017 1.387 0.017 -NUF C8 C13 SING 1.463 0.020 1.463 0.020 -NUF C9 C10 SING 1.375 0.011 1.375 0.011 -NUF C9 H9 SING 1.082 0.013 0.945 0.020 -NUF C10 C11 DOUB 1.370 0.017 1.370 0.017 -NUF C11 C12 SING 1.375 0.011 1.375 0.011 -NUF C12 C13 DOUB 1.387 0.017 1.387 0.017 -NUF C12 H12 SING 1.082 0.013 0.945 0.020 -NUF C14 C15 SING 1.430 0.018 1.430 0.018 -NUF C14 H14 SING 1.082 0.013 0.939 0.018 -NUF C15 C16 DOUB 1.409 0.014 1.409 0.014 -NUF C15 C20 SING 1.403 0.017 1.403 0.017 -NUF C16 C17 SING 1.363 0.018 1.363 0.018 -NUF C16 H16 SING 1.082 0.013 0.950 0.020 -NUF C17 C18 DOUB 1.384 0.015 1.384 0.015 -NUF C17 H17 SING 1.082 0.013 0.949 0.020 -NUF C18 C19 SING 1.382 0.016 1.382 0.016 -NUF C19 C20 DOUB 1.388 0.013 1.388 0.013 -NUF C19 H19 SING 1.082 0.013 0.940 0.020 -NUF C21 C22 SING 1.502 0.018 1.502 0.018 -NUF C21 H21 SING 1.089 0.010 0.982 0.019 -NUF C21 H21A SING 1.089 0.010 0.982 0.019 -NUF C22 H22 SING 1.089 0.010 0.987 0.020 -NUF C22 H22A SING 1.089 0.010 0.987 0.020 -NUF C23 C24 SING 1.510 0.020 1.510 0.020 -NUF C23 H23 SING 1.089 0.010 0.981 0.016 -NUF C23 H23A SING 1.089 0.010 0.981 0.016 -NUF C24 C25 SING 1.516 0.018 1.516 0.018 -NUF C24 H24 SING 1.089 0.010 0.978 0.017 -NUF C24 H24A SING 1.089 0.010 0.978 0.017 -NUF C25 C26 SING 1.516 0.018 1.516 0.018 -NUF C25 H25 SING 1.089 0.010 0.979 0.020 -NUF C25 H25A SING 1.089 0.010 0.979 0.020 -NUF C26 C27 SING 1.510 0.020 1.510 0.020 -NUF C26 H26 SING 1.089 0.010 0.978 0.017 -NUF C26 H26A SING 1.089 0.010 0.978 0.017 -NUF C27 H27 SING 1.089 0.010 0.981 0.016 -NUF C27 H27A SING 1.089 0.010 0.981 0.016 -NUF C28 C29 SING 1.502 0.018 1.502 0.018 -NUF C28 H28 SING 1.089 0.010 0.982 0.019 -NUF C28 H28A SING 1.089 0.010 0.982 0.019 -NUF C29 H29 SING 1.089 0.010 0.987 0.020 -NUF C29 H29A SING 1.089 0.010 0.987 0.020 -NUF C30 C31 SING 1.510 0.020 1.510 0.020 -NUF C30 H30 SING 1.089 0.010 0.981 0.016 -NUF C30 H30A SING 1.089 0.010 0.981 0.016 -NUF C31 C32 SING 1.516 0.018 1.516 0.018 -NUF C31 H31 SING 1.089 0.010 0.978 0.017 -NUF C31 H31A SING 1.089 0.010 0.978 0.017 -NUF C32 C33 SING 1.516 0.018 1.516 0.018 -NUF C32 H32 SING 1.089 0.010 0.979 0.020 -NUF C32 H32A SING 1.089 0.010 0.979 0.020 -NUF C33 C34 SING 1.510 0.020 1.510 0.020 -NUF C33 H33 SING 1.089 0.010 0.978 0.017 -NUF C33 H33A SING 1.089 0.010 0.978 0.017 -NUF C34 H34 SING 1.089 0.010 0.981 0.016 -NUF C34 H34A SING 1.089 0.010 0.981 0.016 +NUF N1 NI1 SINGLE n 1.86 0.03 1.86 0.03 +NUF O1 NI1 SINGLE n 1.85 0.01 1.85 0.01 +NUF NI1 N2 SINGLE n 1.86 0.03 1.86 0.03 +NUF NI1 O2 SINGLE n 1.85 0.01 1.85 0.01 +NUF C1 O1 SINGLE n 1.259 0.0200 1.259 0.0200 +NUF C1 C2 DOUBLE y 1.417 0.0200 1.417 0.0200 +NUF C1 C6 SINGLE y 1.406 0.0129 1.406 0.0129 +NUF F1 C11 SINGLE n 1.351 0.0100 1.351 0.0100 +NUF N1 C7 DOUBLE n 1.275 0.0131 1.275 0.0131 +NUF N1 C8 SINGLE n 1.414 0.0100 1.414 0.0100 +NUF C2 C3 SINGLE y 1.387 0.0100 1.387 0.0100 +NUF F2 C10 SINGLE n 1.351 0.0100 1.351 0.0100 +NUF N2 C13 SINGLE n 1.414 0.0100 1.414 0.0100 +NUF N2 C14 DOUBLE n 1.275 0.0131 1.275 0.0131 +NUF O2 C20 SINGLE n 1.259 0.0200 1.259 0.0200 +NUF C3 O3 SINGLE n 1.372 0.0112 1.372 0.0112 +NUF C3 C4 DOUBLE y 1.385 0.0121 1.385 0.0121 +NUF N3 C22 SINGLE n 1.464 0.0120 1.464 0.0120 +NUF N3 C23 SINGLE n 1.468 0.0148 1.468 0.0148 +NUF N3 C27 SINGLE n 1.468 0.0148 1.468 0.0148 +NUF O3 C21 SINGLE n 1.432 0.0110 1.432 0.0110 +NUF C4 C5 SINGLE y 1.381 0.0103 1.381 0.0103 +NUF N4 C29 SINGLE n 1.464 0.0120 1.464 0.0120 +NUF N4 C30 SINGLE n 1.468 0.0148 1.468 0.0148 +NUF N4 C34 SINGLE n 1.468 0.0148 1.468 0.0148 +NUF O4 C18 SINGLE n 1.372 0.0112 1.372 0.0112 +NUF O4 C28 SINGLE n 1.432 0.0110 1.432 0.0110 +NUF C5 C6 DOUBLE y 1.407 0.0112 1.407 0.0112 +NUF C6 C7 SINGLE n 1.446 0.0123 1.446 0.0123 +NUF C8 C9 DOUBLE y 1.390 0.0100 1.390 0.0100 +NUF C8 C13 SINGLE y 1.404 0.0100 1.404 0.0100 +NUF C9 C10 SINGLE y 1.374 0.0114 1.374 0.0114 +NUF C10 C11 DOUBLE y 1.375 0.0102 1.375 0.0102 +NUF C11 C12 SINGLE y 1.374 0.0114 1.374 0.0114 +NUF C12 C13 DOUBLE y 1.390 0.0100 1.390 0.0100 +NUF C14 C15 SINGLE n 1.446 0.0123 1.446 0.0123 +NUF C15 C16 DOUBLE y 1.407 0.0112 1.407 0.0112 +NUF C15 C20 SINGLE y 1.406 0.0129 1.406 0.0129 +NUF C16 C17 SINGLE y 1.381 0.0103 1.381 0.0103 +NUF C17 C18 DOUBLE y 1.385 0.0121 1.385 0.0121 +NUF C18 C19 SINGLE y 1.387 0.0100 1.387 0.0100 +NUF C19 C20 DOUBLE y 1.417 0.0200 1.417 0.0200 +NUF C21 C22 SINGLE n 1.508 0.0169 1.508 0.0169 +NUF C23 C24 SINGLE n 1.519 0.0124 1.519 0.0124 +NUF C24 C25 SINGLE n 1.517 0.0127 1.517 0.0127 +NUF C25 C26 SINGLE n 1.517 0.0127 1.517 0.0127 +NUF C26 C27 SINGLE n 1.519 0.0124 1.519 0.0124 +NUF C28 C29 SINGLE n 1.508 0.0169 1.508 0.0169 +NUF C30 C31 SINGLE n 1.519 0.0124 1.519 0.0124 +NUF C31 C32 SINGLE n 1.517 0.0127 1.517 0.0127 +NUF C32 C33 SINGLE n 1.517 0.0127 1.517 0.0127 +NUF C33 C34 SINGLE n 1.519 0.0124 1.519 0.0124 +NUF C2 H2 SINGLE n 1.085 0.0150 0.939 0.0172 +NUF C4 H4 SINGLE n 1.085 0.0150 0.941 0.0175 +NUF C5 H5 SINGLE n 1.085 0.0150 0.942 0.0169 +NUF C7 H7 SINGLE n 1.085 0.0150 0.942 0.0200 +NUF C9 H9 SINGLE n 1.085 0.0150 0.938 0.0153 +NUF C12 H12 SINGLE n 1.085 0.0150 0.938 0.0153 +NUF C14 H14 SINGLE n 1.085 0.0150 0.942 0.0200 +NUF C16 H16 SINGLE n 1.085 0.0150 0.942 0.0169 +NUF C17 H17 SINGLE n 1.085 0.0150 0.941 0.0175 +NUF C19 H19 SINGLE n 1.085 0.0150 0.939 0.0172 +NUF C21 H21 SINGLE n 1.092 0.0100 0.972 0.0132 +NUF C21 H21A SINGLE n 1.092 0.0100 0.972 0.0132 +NUF C22 H22 SINGLE n 1.092 0.0100 0.981 0.0117 +NUF C22 H22A SINGLE n 1.092 0.0100 0.981 0.0117 +NUF C23 H23 SINGLE n 1.092 0.0100 0.973 0.0187 +NUF C23 H23A SINGLE n 1.092 0.0100 0.973 0.0187 +NUF C24 H24 SINGLE n 1.092 0.0100 0.981 0.0167 +NUF C24 H24A SINGLE n 1.092 0.0100 0.981 0.0167 +NUF C25 H25 SINGLE n 1.092 0.0100 0.979 0.0131 +NUF C25 H25A SINGLE n 1.092 0.0100 0.979 0.0131 +NUF C26 H26 SINGLE n 1.092 0.0100 0.981 0.0167 +NUF C26 H26A SINGLE n 1.092 0.0100 0.981 0.0167 +NUF C27 H27 SINGLE n 1.092 0.0100 0.973 0.0187 +NUF C27 H27A SINGLE n 1.092 0.0100 0.973 0.0187 +NUF C28 H28 SINGLE n 1.092 0.0100 0.972 0.0132 +NUF C28 H28A SINGLE n 1.092 0.0100 0.972 0.0132 +NUF C29 H29 SINGLE n 1.092 0.0100 0.981 0.0117 +NUF C29 H29A SINGLE n 1.092 0.0100 0.981 0.0117 +NUF C30 H30 SINGLE n 1.092 0.0100 0.973 0.0187 +NUF C30 H30A SINGLE n 1.092 0.0100 0.973 0.0187 +NUF C31 H31 SINGLE n 1.092 0.0100 0.981 0.0167 +NUF C31 H31A SINGLE n 1.092 0.0100 0.981 0.0167 +NUF C32 H32 SINGLE n 1.092 0.0100 0.979 0.0131 +NUF C32 H32A SINGLE n 1.092 0.0100 0.979 0.0131 +NUF C33 H33 SINGLE n 1.092 0.0100 0.981 0.0167 +NUF C33 H33A SINGLE n 1.092 0.0100 0.981 0.0167 +NUF C34 H34 SINGLE n 1.092 0.0100 0.973 0.0187 +NUF C34 H34A SINGLE n 1.092 0.0100 0.973 0.0187 loop_ _chem_comp_angle.comp_id @@ -210,178 +299,172 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NUF O1 C1 C2 119.233 1.09 -NUF O1 C1 C6 119.932 1.66 -NUF C2 C1 C6 120.835 1.85 -NUF NI1 N1 C7 118.527 3.00 -NUF NI1 N1 C8 105.729 3.00 -NUF C7 N1 C8 135.744 0.77 -NUF C1 O1 NI1 118.527 3.00 -NUF N1 NI1 O1 90.000 3.00 -NUF N1 NI1 O1 180.000 3.00 -NUF N1 NI1 N2 90.000 3.00 -NUF N1 NI1 N2 180.000 3.00 -NUF N1 NI1 O2 90.000 3.00 -NUF N1 NI1 O2 180.000 3.00 -NUF O1 NI1 N2 90.000 3.00 -NUF O1 NI1 N2 180.000 3.00 -NUF O1 NI1 O2 90.000 3.00 -NUF O1 NI1 O2 180.000 3.00 -NUF N2 NI1 O2 90.000 3.00 -NUF N2 NI1 O2 180.000 3.00 -NUF C1 C2 C3 118.614 1.17 -NUF C1 C2 H2 120.564 1.21 -NUF C3 C2 H2 120.822 1.03 -NUF NI1 N2 C13 105.729 3.00 -NUF NI1 N2 C14 118.527 3.00 -NUF C13 N2 C14 135.744 0.77 -NUF NI1 O2 C20 118.527 3.00 -NUF C2 C3 O3 120.771 3.00 -NUF C2 C3 C4 120.300 0.90 -NUF O3 C3 C4 118.929 3.00 -NUF C22 N3 C23 111.500 1.37 -NUF C22 N3 C27 111.500 1.37 -NUF C23 N3 C27 109.901 1.21 -NUF C3 O3 C21 118.105 1.06 -NUF C3 C4 C5 119.413 0.85 -NUF C3 C4 H4 120.291 0.74 -NUF C5 C4 H4 120.296 0.96 -NUF C29 N4 C30 111.500 1.37 -NUF C29 N4 C34 111.500 1.37 -NUF C30 N4 C34 109.901 1.21 -NUF C18 O4 C28 118.105 1.06 -NUF C4 C5 C6 122.123 0.84 -NUF C4 C5 H5 118.947 0.95 -NUF C6 C5 H5 118.930 0.87 -NUF C1 C6 C5 118.716 1.53 -NUF C1 C6 C7 120.508 1.47 -NUF C5 C6 C7 120.777 1.48 -NUF N1 C7 C6 123.979 0.57 -NUF N1 C7 H7 118.240 0.98 -NUF C6 C7 H7 117.781 0.88 -NUF N1 C8 C9 126.305 1.10 -NUF N1 C8 C13 111.407 0.60 -NUF C9 C8 C13 122.288 1.70 -NUF C8 C9 C10 118.043 0.36 -NUF C8 C9 H9 120.695 0.98 -NUF C10 C9 H9 121.262 0.98 -NUF F2 C10 C9 120.045 1.01 -NUF F2 C10 C11 120.286 1.45 -NUF C9 C10 C11 119.669 0.35 -NUF F1 C11 C10 120.286 1.45 -NUF F1 C11 C12 120.045 1.01 -NUF C10 C11 C12 119.669 0.35 -NUF C11 C12 C13 118.043 0.36 -NUF C11 C12 H12 121.262 0.98 -NUF C13 C12 H12 120.695 0.98 -NUF N2 C13 C8 111.407 0.60 -NUF N2 C13 C12 126.305 1.10 -NUF C8 C13 C12 122.288 1.70 -NUF N2 C14 C15 123.979 0.57 -NUF N2 C14 H14 118.240 0.98 -NUF C15 C14 H14 117.781 0.88 -NUF C14 C15 C16 120.777 1.48 -NUF C14 C15 C20 120.508 1.47 -NUF C16 C15 C20 118.716 1.53 -NUF C15 C16 C17 122.123 0.84 -NUF C15 C16 H16 118.930 0.87 -NUF C17 C16 H16 118.947 0.95 -NUF C16 C17 C18 119.413 0.85 -NUF C16 C17 H17 120.296 0.96 -NUF C18 C17 H17 120.291 0.74 -NUF O4 C18 C17 118.929 3.00 -NUF O4 C18 C19 120.771 3.00 -NUF C17 C18 C19 120.300 0.90 -NUF C18 C19 C20 118.614 1.17 -NUF C18 C19 H19 120.822 1.03 -NUF C20 C19 H19 120.564 1.21 -NUF O2 C20 C15 119.932 1.66 -NUF O2 C20 C19 119.233 1.09 -NUF C15 C20 C19 120.835 1.85 -NUF O3 C21 C22 107.790 2.57 -NUF O3 C21 H21 110.191 0.72 -NUF O3 C21 H21A 110.191 0.72 -NUF C22 C21 H21 110.322 1.11 -NUF C22 C21 H21A 110.322 1.11 -NUF H21 C21 H21A 108.232 1.52 -NUF N3 C22 C21 113.184 1.26 -NUF N3 C22 H22 108.849 0.69 -NUF N3 C22 H22A 108.849 0.69 -NUF C21 C22 H22 108.824 1.08 -NUF C21 C22 H22A 108.824 1.08 -NUF H22 C22 H22A 107.978 1.20 -NUF N3 C23 C24 111.320 0.90 -NUF N3 C23 H23 109.282 0.65 -NUF N3 C23 H23A 109.282 0.65 -NUF C24 C23 H23 109.529 1.17 -NUF C24 C23 H23A 109.529 1.17 -NUF H23 C23 H23A 108.165 0.88 -NUF C23 C24 C25 111.138 1.53 -NUF C23 C24 H24 109.360 1.02 -NUF C23 C24 H24A 109.360 1.02 -NUF C25 C24 H24 109.448 0.84 -NUF C25 C24 H24A 109.448 0.84 -NUF H24 C24 H24A 108.052 1.04 -NUF C24 C25 C26 110.139 1.41 -NUF C24 C25 H25 109.621 0.80 -NUF C24 C25 H25A 109.621 0.80 -NUF C26 C25 H25 109.621 0.80 -NUF C26 C25 H25A 109.621 0.80 -NUF H25 C25 H25A 108.016 1.14 -NUF C25 C26 C27 111.138 1.53 -NUF C25 C26 H26 109.448 0.84 -NUF C25 C26 H26A 109.448 0.84 -NUF C27 C26 H26 109.360 1.02 -NUF C27 C26 H26A 109.360 1.02 -NUF H26 C26 H26A 108.052 1.04 -NUF N3 C27 C26 111.320 0.90 -NUF N3 C27 H27 109.282 0.65 -NUF N3 C27 H27A 109.282 0.65 -NUF C26 C27 H27 109.529 1.17 -NUF C26 C27 H27A 109.529 1.17 -NUF H27 C27 H27A 108.165 0.88 -NUF O4 C28 C29 107.790 2.57 -NUF O4 C28 H28 110.191 0.72 -NUF O4 C28 H28A 110.191 0.72 -NUF C29 C28 H28 110.322 1.11 -NUF C29 C28 H28A 110.322 1.11 -NUF H28 C28 H28A 108.232 1.52 -NUF N4 C29 C28 113.184 1.26 -NUF N4 C29 H29 108.849 0.69 -NUF N4 C29 H29A 108.849 0.69 -NUF C28 C29 H29 108.824 1.08 -NUF C28 C29 H29A 108.824 1.08 -NUF H29 C29 H29A 107.978 1.20 -NUF N4 C30 C31 111.320 0.90 -NUF N4 C30 H30 109.282 0.65 -NUF N4 C30 H30A 109.282 0.65 -NUF C31 C30 H30 109.529 1.17 -NUF C31 C30 H30A 109.529 1.17 -NUF H30 C30 H30A 108.165 0.88 -NUF C30 C31 C32 111.138 1.53 -NUF C30 C31 H31 109.360 1.02 -NUF C30 C31 H31A 109.360 1.02 -NUF C32 C31 H31 109.448 0.84 -NUF C32 C31 H31A 109.448 0.84 -NUF H31 C31 H31A 108.052 1.04 -NUF C31 C32 C33 110.139 1.41 -NUF C31 C32 H32 109.621 0.80 -NUF C31 C32 H32A 109.621 0.80 -NUF C33 C32 H32 109.621 0.80 -NUF C33 C32 H32A 109.621 0.80 -NUF H32 C32 H32A 108.016 1.14 -NUF C32 C33 C34 111.138 1.53 -NUF C32 C33 H33 109.448 0.84 -NUF C32 C33 H33A 109.448 0.84 -NUF C34 C33 H33 109.360 1.02 -NUF C34 C33 H33A 109.360 1.02 -NUF H33 C33 H33A 108.052 1.04 -NUF N4 C34 C33 111.320 0.90 -NUF N4 C34 H34 109.282 0.65 -NUF N4 C34 H34A 109.282 0.65 -NUF C33 C34 H34 109.529 1.17 -NUF C33 C34 H34A 109.529 1.17 -NUF H34 C34 H34A 108.165 0.88 +NUF NI1 N1 C7 119.6310 5.0 +NUF NI1 N1 C8 119.6310 5.0 +NUF NI1 O1 C1 109.47 5.0 +NUF NI1 N2 C13 119.6310 5.0 +NUF NI1 N2 C14 119.6310 5.0 +NUF NI1 O2 C20 109.47 5.0 +NUF O1 C1 C2 121.286 2.94 +NUF O1 C1 C6 121.716 2.77 +NUF C2 C1 C6 116.997 1.50 +NUF C7 N1 C8 120.738 3.00 +NUF C1 C2 C3 120.238 1.50 +NUF C1 C2 H2 119.339 1.50 +NUF C3 C2 H2 120.423 1.50 +NUF C13 N2 C14 120.738 3.00 +NUF C2 C3 O3 119.398 3.00 +NUF C2 C3 C4 120.838 1.50 +NUF O3 C3 C4 119.763 3.00 +NUF C22 N3 C23 110.971 3.00 +NUF C22 N3 C27 110.971 3.00 +NUF C23 N3 C27 110.011 1.67 +NUF C3 O3 C21 117.516 1.50 +NUF C3 C4 C5 119.915 1.50 +NUF C3 C4 H4 120.019 1.50 +NUF C5 C4 H4 120.067 1.50 +NUF C29 N4 C30 110.971 3.00 +NUF C29 N4 C34 110.971 3.00 +NUF C30 N4 C34 110.011 1.67 +NUF C18 O4 C28 117.516 1.50 +NUF C4 C5 C6 122.393 1.50 +NUF C4 C5 H5 118.859 1.50 +NUF C6 C5 H5 118.748 1.50 +NUF C1 C6 C5 119.618 2.74 +NUF C1 C6 C7 120.210 3.00 +NUF C5 C6 C7 120.171 1.50 +NUF N1 C7 C6 121.984 1.50 +NUF N1 C7 H7 119.262 1.79 +NUF C6 C7 H7 118.753 1.73 +NUF N1 C8 C9 121.727 3.00 +NUF N1 C8 C13 119.008 3.00 +NUF C9 C8 C13 119.266 1.50 +NUF C8 C9 C10 119.235 1.50 +NUF C8 C9 H9 119.956 1.50 +NUF C10 C9 H9 120.810 1.50 +NUF F2 C10 C9 119.757 1.50 +NUF F2 C10 C11 118.743 1.50 +NUF C9 C10 C11 121.500 1.50 +NUF F1 C11 C10 118.743 1.50 +NUF F1 C11 C12 119.757 1.50 +NUF C10 C11 C12 121.500 1.50 +NUF C11 C12 C13 119.235 1.50 +NUF C11 C12 H12 120.810 1.50 +NUF C13 C12 H12 119.956 1.50 +NUF N2 C13 C8 119.008 3.00 +NUF N2 C13 C12 121.727 3.00 +NUF C8 C13 C12 119.266 1.50 +NUF N2 C14 C15 121.984 1.50 +NUF N2 C14 H14 119.262 1.79 +NUF C15 C14 H14 118.753 1.73 +NUF C14 C15 C16 120.171 1.50 +NUF C14 C15 C20 120.210 3.00 +NUF C16 C15 C20 119.618 2.74 +NUF C15 C16 C17 122.393 1.50 +NUF C15 C16 H16 118.748 1.50 +NUF C17 C16 H16 118.859 1.50 +NUF C16 C17 C18 119.915 1.50 +NUF C16 C17 H17 120.067 1.50 +NUF C18 C17 H17 120.019 1.50 +NUF O4 C18 C17 119.763 3.00 +NUF O4 C18 C19 119.398 3.00 +NUF C17 C18 C19 120.838 1.50 +NUF C18 C19 C20 120.238 1.50 +NUF C18 C19 H19 120.423 1.50 +NUF C20 C19 H19 119.339 1.50 +NUF O2 C20 C15 121.716 2.77 +NUF O2 C20 C19 121.286 2.94 +NUF C15 C20 C19 116.997 1.50 +NUF O3 C21 C22 108.514 3.00 +NUF O3 C21 H21 109.717 1.50 +NUF O3 C21 H21A 109.717 1.50 +NUF C22 C21 H21 109.965 1.50 +NUF C22 C21 H21A 109.965 1.50 +NUF H21 C21 H21A 108.980 1.50 +NUF N3 C22 C21 113.769 2.82 +NUF N3 C22 H22 108.706 1.50 +NUF N3 C22 H22A 108.706 1.50 +NUF C21 C22 H22 108.524 1.50 +NUF C21 C22 H22A 108.524 1.50 +NUF H22 C22 H22A 107.982 1.50 +NUF N3 C23 C24 111.067 1.50 +NUF N3 C23 H23 109.222 1.50 +NUF N3 C23 H23A 109.222 1.50 +NUF C24 C23 H23 109.570 1.50 +NUF C24 C23 H23A 109.570 1.50 +NUF H23 C23 H23A 108.220 1.50 +NUF C23 C24 C25 111.106 1.50 +NUF C23 C24 H24 109.342 1.50 +NUF C23 C24 H24A 109.342 1.50 +NUF C25 C24 H24 109.441 1.50 +NUF C25 C24 H24A 109.441 1.50 +NUF H24 C24 H24A 107.996 1.76 +NUF C24 C25 C26 110.188 1.50 +NUF C24 C25 H25 109.593 1.50 +NUF C24 C25 H25A 109.593 1.50 +NUF C26 C25 H25 109.593 1.50 +NUF C26 C25 H25A 109.593 1.50 +NUF H25 C25 H25A 108.037 1.50 +NUF C25 C26 C27 111.106 1.50 +NUF C25 C26 H26 109.441 1.50 +NUF C25 C26 H26A 109.441 1.50 +NUF C27 C26 H26 109.342 1.50 +NUF C27 C26 H26A 109.342 1.50 +NUF H26 C26 H26A 107.996 1.76 +NUF N3 C27 C26 111.067 1.50 +NUF N3 C27 H27 109.222 1.50 +NUF N3 C27 H27A 109.222 1.50 +NUF C26 C27 H27 109.570 1.50 +NUF C26 C27 H27A 109.570 1.50 +NUF H27 C27 H27A 108.220 1.50 +NUF O4 C28 C29 108.514 3.00 +NUF O4 C28 H28 109.717 1.50 +NUF O4 C28 H28A 109.717 1.50 +NUF C29 C28 H28 109.965 1.50 +NUF C29 C28 H28A 109.965 1.50 +NUF H28 C28 H28A 108.980 1.50 +NUF N4 C29 C28 113.769 2.82 +NUF N4 C29 H29 108.706 1.50 +NUF N4 C29 H29A 108.706 1.50 +NUF C28 C29 H29 108.524 1.50 +NUF C28 C29 H29A 108.524 1.50 +NUF H29 C29 H29A 107.982 1.50 +NUF N4 C30 C31 111.067 1.50 +NUF N4 C30 H30 109.222 1.50 +NUF N4 C30 H30A 109.222 1.50 +NUF C31 C30 H30 109.570 1.50 +NUF C31 C30 H30A 109.570 1.50 +NUF H30 C30 H30A 108.220 1.50 +NUF C30 C31 C32 111.106 1.50 +NUF C30 C31 H31 109.342 1.50 +NUF C30 C31 H31A 109.342 1.50 +NUF C32 C31 H31 109.441 1.50 +NUF C32 C31 H31A 109.441 1.50 +NUF H31 C31 H31A 107.996 1.76 +NUF C31 C32 C33 110.188 1.50 +NUF C31 C32 H32 109.593 1.50 +NUF C31 C32 H32A 109.593 1.50 +NUF C33 C32 H32 109.593 1.50 +NUF C33 C32 H32A 109.593 1.50 +NUF H32 C32 H32A 108.037 1.50 +NUF C32 C33 C34 111.106 1.50 +NUF C32 C33 H33 109.441 1.50 +NUF C32 C33 H33A 109.441 1.50 +NUF C34 C33 H33 109.342 1.50 +NUF C34 C33 H33A 109.342 1.50 +NUF H33 C33 H33A 107.996 1.76 +NUF N4 C34 C33 111.067 1.50 +NUF N4 C34 H34 109.222 1.50 +NUF N4 C34 H34A 109.222 1.50 +NUF C33 C34 H34 109.570 1.50 +NUF C33 C34 H34A 109.570 1.50 +NUF H34 C34 H34A 108.220 1.50 +NUF O1 NI1 N1 93.62 2.41 +NUF O1 NI1 O2 85.64 4.25 +NUF O1 NI1 N2 180.0 6.27 +NUF N1 NI1 O2 180.0 6.27 +NUF N1 NI1 N2 87.55 3.63 +NUF O2 NI1 N2 93.62 2.41 loop_ _chem_comp_tor.comp_id @@ -393,299 +476,163 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -NUF P_sp2_sp2_1 C13 C8 C9 C10 0.000 10.00 2 -NUF P_sp2_sp2_2 C13 C8 C9 H9 180.000 10.00 2 -NUF P_sp2_sp2_3 N1 C8 C9 C10 180.000 10.00 2 -NUF P_sp2_sp2_4 N1 C8 C9 H9 0.000 10.00 2 -NUF P_sp2_sp2_5 C11 C10 C9 C8 0.000 10.00 2 -NUF P_sp2_sp2_6 C11 C10 C9 H9 180.000 10.00 2 -NUF P_sp2_sp2_7 F2 C10 C9 C8 180.000 10.00 2 -NUF P_sp2_sp2_8 F2 C10 C9 H9 0.000 10.00 2 -NUF P_sp2_sp2_9 C9 C10 C11 C12 0.000 10.00 2 -NUF P_sp2_sp2_10 C9 C10 C11 F1 180.000 10.00 2 -NUF P_sp2_sp2_11 F2 C10 C11 C12 180.000 10.00 2 -NUF P_sp2_sp2_12 F2 C10 C11 F1 0.000 10.00 2 -NUF P_sp2_sp2_13 C10 C11 C12 C13 0.000 10.00 2 -NUF P_sp2_sp2_14 C10 C11 C12 H12 180.000 10.00 2 -NUF P_sp2_sp2_15 F1 C11 C12 C13 180.000 10.00 2 -NUF P_sp2_sp2_16 F1 C11 C12 H12 0.000 10.00 2 -NUF P_sp2_sp2_17 C11 C12 C13 C8 0.000 10.00 2 -NUF P_sp2_sp2_18 C11 C12 C13 N2 180.000 10.00 2 -NUF P_sp2_sp2_19 H12 C12 C13 C8 180.000 10.00 2 -NUF P_sp2_sp2_20 H12 C12 C13 N2 0.000 10.00 2 -NUF other_tor_1 O1 NI1 N1 C7 0.000 10.00 1 -NUF other_tor_2 O1 NI1 N1 C8 180.000 10.00 1 -NUF other_tor_3 N1 NI1 N2 C13 0.000 10.00 1 -NUF other_tor_4 N1 NI1 N2 C14 180.000 10.00 1 -NUF sp2_sp2_1 C8 C13 N2 NI1 0.000 5.00 2 -NUF sp2_sp2_2 C8 C13 N2 C14 180.000 5.00 2 -NUF sp2_sp2_3 C12 C13 N2 NI1 180.000 5.00 2 -NUF sp2_sp2_4 C12 C13 N2 C14 0.000 5.00 2 -NUF P_sp2_sp2_21 N2 C13 C8 N1 0.000 10.00 2 -NUF P_sp2_sp2_22 N2 C13 C8 C9 180.000 10.00 2 -NUF P_sp2_sp2_23 C12 C13 C8 N1 180.000 10.00 2 -NUF P_sp2_sp2_24 C12 C13 C8 C9 0.000 10.00 2 -NUF other_tor_5 N1 NI1 N2 C13 0.000 10.00 1 -NUF other_tor_6 N1 NI1 N2 C14 180.000 10.00 1 -NUF sp2_sp2_5 C15 C14 N2 NI1 0.000 5.00 2 -NUF sp2_sp2_6 C15 C14 N2 C13 180.000 5.00 2 -NUF sp2_sp2_7 H14 C14 N2 NI1 180.000 5.00 2 -NUF sp2_sp2_8 H14 C14 N2 C13 0.000 5.00 2 -NUF sp2_sp2_9 N2 C14 C15 C20 0.000 5.00 2 -NUF sp2_sp2_10 N2 C14 C15 C16 180.000 5.00 2 -NUF sp2_sp2_11 H14 C14 C15 C20 180.000 5.00 2 -NUF sp2_sp2_12 H14 C14 C15 C16 0.000 5.00 2 -NUF P_sp2_sp2_25 C14 C15 C20 O2 0.000 10.00 2 -NUF P_sp2_sp2_26 C14 C15 C20 C19 180.000 10.00 2 -NUF P_sp2_sp2_27 C16 C15 C20 O2 180.000 10.00 2 -NUF P_sp2_sp2_28 C16 C15 C20 C19 0.000 10.00 2 -NUF sp2_sp2_13 C15 C20 O2 NI1 0.000 5.00 2 -NUF sp2_sp2_14 C19 C20 O2 NI1 180.000 5.00 2 -NUF P_sp2_sp2_29 C20 C15 C16 C17 0.000 10.00 2 -NUF P_sp2_sp2_30 C20 C15 C16 H16 180.000 10.00 2 -NUF P_sp2_sp2_31 C14 C15 C16 C17 180.000 10.00 2 -NUF P_sp2_sp2_32 C14 C15 C16 H16 0.000 10.00 2 -NUF P_sp2_sp2_33 C15 C16 C17 C18 0.000 10.00 2 -NUF P_sp2_sp2_34 C15 C16 C17 H17 180.000 10.00 2 -NUF P_sp2_sp2_35 H16 C16 C17 C18 180.000 10.00 2 -NUF P_sp2_sp2_36 H16 C16 C17 H17 0.000 10.00 2 -NUF P_sp2_sp2_37 C16 C17 C18 C19 0.000 10.00 2 -NUF P_sp2_sp2_38 C16 C17 C18 O4 180.000 10.00 2 -NUF P_sp2_sp2_39 H17 C17 C18 C19 180.000 10.00 2 -NUF P_sp2_sp2_40 H17 C17 C18 O4 0.000 10.00 2 -NUF P_sp2_sp2_41 C17 C18 C19 C20 0.000 10.00 2 -NUF P_sp2_sp2_42 C17 C18 C19 H19 180.000 10.00 2 -NUF P_sp2_sp2_43 O4 C18 C19 C20 180.000 10.00 2 -NUF P_sp2_sp2_44 O4 C18 C19 H19 0.000 10.00 2 -NUF P_sp2_sp2_45 C18 C19 C20 C15 0.000 10.00 2 -NUF P_sp2_sp2_46 C18 C19 C20 O2 180.000 10.00 2 -NUF P_sp2_sp2_47 H19 C19 C20 C15 180.000 10.00 2 -NUF P_sp2_sp2_48 H19 C19 C20 O2 0.000 10.00 2 -NUF P_sp2_sp2_49 C6 C1 C2 C3 0.000 10.00 2 -NUF P_sp2_sp2_50 C6 C1 C2 H2 180.000 10.00 2 -NUF P_sp2_sp2_51 O1 C1 C2 C3 180.000 10.00 2 -NUF P_sp2_sp2_52 O1 C1 C2 H2 0.000 10.00 2 -NUF P_sp2_sp2_53 C1 C2 C3 C4 0.000 10.00 2 -NUF P_sp2_sp2_54 C1 C2 C3 O3 180.000 10.00 2 -NUF P_sp2_sp2_55 H2 C2 C3 C4 180.000 10.00 2 -NUF P_sp2_sp2_56 H2 C2 C3 O3 0.000 10.00 2 -NUF P_sp2_sp2_57 C2 C3 C4 C5 0.000 10.00 2 -NUF P_sp2_sp2_58 C2 C3 C4 H4 180.000 10.00 2 -NUF P_sp2_sp2_59 O3 C3 C4 C5 180.000 10.00 2 -NUF P_sp2_sp2_60 O3 C3 C4 H4 0.000 10.00 2 -NUF P_sp2_sp2_61 C3 C4 C5 C6 0.000 10.00 2 -NUF P_sp2_sp2_62 C3 C4 C5 H5 180.000 10.00 2 -NUF P_sp2_sp2_63 H4 C4 C5 C6 180.000 10.00 2 -NUF P_sp2_sp2_64 H4 C4 C5 H5 0.000 10.00 2 -NUF P_sp2_sp2_65 C4 C5 C6 C1 0.000 10.00 2 -NUF P_sp2_sp2_66 C4 C5 C6 C7 180.000 10.00 2 -NUF P_sp2_sp2_67 H5 C5 C6 C1 180.000 10.00 2 -NUF P_sp2_sp2_68 H5 C5 C6 C7 0.000 10.00 2 -NUF sp2_sp2_15 C6 C1 O1 NI1 0.000 5.00 2 -NUF sp2_sp2_16 C2 C1 O1 NI1 180.000 5.00 2 -NUF other_tor_7 N1 NI1 O1 C1 0.000 10.00 1 -NUF other_tor_8 O1 NI1 N1 C7 0.000 10.00 1 -NUF other_tor_9 O1 NI1 N1 C8 180.000 10.00 1 -NUF sp2_sp2_17 C6 C7 N1 NI1 0.000 5.00 2 -NUF sp2_sp2_18 C6 C7 N1 C8 180.000 5.00 2 -NUF sp2_sp2_19 H7 C7 N1 NI1 180.000 5.00 2 -NUF sp2_sp2_20 H7 C7 N1 C8 0.000 5.00 2 -NUF sp2_sp2_21 C1 C6 C7 N1 0.000 5.00 2 -NUF sp2_sp2_22 C1 C6 C7 H7 180.000 5.00 2 -NUF sp2_sp2_23 C5 C6 C7 N1 180.000 5.00 2 -NUF sp2_sp2_24 C5 C6 C7 H7 0.000 5.00 2 -NUF sp3_sp3_1 C24 C23 N3 C27 60.000 10.00 3 -NUF sp3_sp3_2 C24 C23 N3 C22 180.000 10.00 3 -NUF sp3_sp3_3 H23 C23 N3 C27 -60.000 10.00 3 -NUF sp3_sp3_4 H23 C23 N3 C22 60.000 10.00 3 -NUF sp3_sp3_5 H23A C23 N3 C27 180.000 10.00 3 -NUF sp3_sp3_6 H23A C23 N3 C22 -60.000 10.00 3 -NUF sp3_sp3_7 N3 C23 C24 C25 -60.000 10.00 3 -NUF sp3_sp3_8 N3 C23 C24 H24 60.000 10.00 3 -NUF sp3_sp3_9 N3 C23 C24 H24A 180.000 10.00 3 -NUF sp3_sp3_10 H23 C23 C24 C25 180.000 10.00 3 -NUF sp3_sp3_11 H23 C23 C24 H24 -60.000 10.00 3 -NUF sp3_sp3_12 H23 C23 C24 H24A 60.000 10.00 3 -NUF sp3_sp3_13 H23A C23 C24 C25 60.000 10.00 3 -NUF sp3_sp3_14 H23A C23 C24 H24 180.000 10.00 3 -NUF sp3_sp3_15 H23A C23 C24 H24A -60.000 10.00 3 -NUF sp3_sp3_16 C23 C24 C25 C26 60.000 10.00 3 -NUF sp3_sp3_17 C23 C24 C25 H25 180.000 10.00 3 -NUF sp3_sp3_18 C23 C24 C25 H25A -60.000 10.00 3 -NUF sp3_sp3_19 H24 C24 C25 C26 -60.000 10.00 3 -NUF sp3_sp3_20 H24 C24 C25 H25 60.000 10.00 3 -NUF sp3_sp3_21 H24 C24 C25 H25A 180.000 10.00 3 -NUF sp3_sp3_22 H24A C24 C25 C26 180.000 10.00 3 -NUF sp3_sp3_23 H24A C24 C25 H25 -60.000 10.00 3 -NUF sp3_sp3_24 H24A C24 C25 H25A 60.000 10.00 3 -NUF sp3_sp3_25 C24 C25 C26 C27 -60.000 10.00 3 -NUF sp3_sp3_26 C24 C25 C26 H26 60.000 10.00 3 -NUF sp3_sp3_27 C24 C25 C26 H26A 180.000 10.00 3 -NUF sp3_sp3_28 H25 C25 C26 C27 180.000 10.00 3 -NUF sp3_sp3_29 H25 C25 C26 H26 -60.000 10.00 3 -NUF sp3_sp3_30 H25 C25 C26 H26A 60.000 10.00 3 -NUF sp3_sp3_31 H25A C25 C26 C27 60.000 10.00 3 -NUF sp3_sp3_32 H25A C25 C26 H26 180.000 10.00 3 -NUF sp3_sp3_33 H25A C25 C26 H26A -60.000 10.00 3 -NUF sp3_sp3_34 C25 C26 C27 N3 60.000 10.00 3 -NUF sp3_sp3_35 C25 C26 C27 H27 180.000 10.00 3 -NUF sp3_sp3_36 C25 C26 C27 H27A -60.000 10.00 3 -NUF sp3_sp3_37 H26 C26 C27 N3 -60.000 10.00 3 -NUF sp3_sp3_38 H26 C26 C27 H27 60.000 10.00 3 -NUF sp3_sp3_39 H26 C26 C27 H27A 180.000 10.00 3 -NUF sp3_sp3_40 H26A C26 C27 N3 180.000 10.00 3 -NUF sp3_sp3_41 H26A C26 C27 H27 -60.000 10.00 3 -NUF sp3_sp3_42 H26A C26 C27 H27A 60.000 10.00 3 -NUF sp3_sp3_43 C31 C30 N4 C34 60.000 10.00 3 -NUF sp3_sp3_44 C31 C30 N4 C29 180.000 10.00 3 -NUF sp3_sp3_45 H30 C30 N4 C34 -60.000 10.00 3 -NUF sp3_sp3_46 H30 C30 N4 C29 60.000 10.00 3 -NUF sp3_sp3_47 H30A C30 N4 C34 180.000 10.00 3 -NUF sp3_sp3_48 H30A C30 N4 C29 -60.000 10.00 3 -NUF sp3_sp3_49 N4 C30 C31 C32 -60.000 10.00 3 -NUF sp3_sp3_50 N4 C30 C31 H31 60.000 10.00 3 -NUF sp3_sp3_51 N4 C30 C31 H31A 180.000 10.00 3 -NUF sp3_sp3_52 H30 C30 C31 C32 180.000 10.00 3 -NUF sp3_sp3_53 H30 C30 C31 H31 -60.000 10.00 3 -NUF sp3_sp3_54 H30 C30 C31 H31A 60.000 10.00 3 -NUF sp3_sp3_55 H30A C30 C31 C32 60.000 10.00 3 -NUF sp3_sp3_56 H30A C30 C31 H31 180.000 10.00 3 -NUF sp3_sp3_57 H30A C30 C31 H31A -60.000 10.00 3 -NUF sp3_sp3_58 C30 C31 C32 C33 60.000 10.00 3 -NUF sp3_sp3_59 C30 C31 C32 H32 180.000 10.00 3 -NUF sp3_sp3_60 C30 C31 C32 H32A -60.000 10.00 3 -NUF sp3_sp3_61 H31 C31 C32 C33 -60.000 10.00 3 -NUF sp3_sp3_62 H31 C31 C32 H32 60.000 10.00 3 -NUF sp3_sp3_63 H31 C31 C32 H32A 180.000 10.00 3 -NUF sp3_sp3_64 H31A C31 C32 C33 180.000 10.00 3 -NUF sp3_sp3_65 H31A C31 C32 H32 -60.000 10.00 3 -NUF sp3_sp3_66 H31A C31 C32 H32A 60.000 10.00 3 -NUF sp3_sp3_67 C31 C32 C33 C34 -60.000 10.00 3 -NUF sp3_sp3_68 C31 C32 C33 H33 60.000 10.00 3 -NUF sp3_sp3_69 C31 C32 C33 H33A 180.000 10.00 3 -NUF sp3_sp3_70 H32 C32 C33 C34 180.000 10.00 3 -NUF sp3_sp3_71 H32 C32 C33 H33 -60.000 10.00 3 -NUF sp3_sp3_72 H32 C32 C33 H33A 60.000 10.00 3 -NUF sp3_sp3_73 H32A C32 C33 C34 60.000 10.00 3 -NUF sp3_sp3_74 H32A C32 C33 H33 180.000 10.00 3 -NUF sp3_sp3_75 H32A C32 C33 H33A -60.000 10.00 3 -NUF sp3_sp3_76 C32 C33 C34 N4 60.000 10.00 3 -NUF sp3_sp3_77 C32 C33 C34 H34 180.000 10.00 3 -NUF sp3_sp3_78 C32 C33 C34 H34A -60.000 10.00 3 -NUF sp3_sp3_79 H33 C33 C34 N4 -60.000 10.00 3 -NUF sp3_sp3_80 H33 C33 C34 H34 60.000 10.00 3 -NUF sp3_sp3_81 H33 C33 C34 H34A 180.000 10.00 3 -NUF sp3_sp3_82 H33A C33 C34 N4 180.000 10.00 3 -NUF sp3_sp3_83 H33A C33 C34 H34 -60.000 10.00 3 -NUF sp3_sp3_84 H33A C33 C34 H34A 60.000 10.00 3 -NUF P_sp2_sp2_69 O1 C1 C6 C7 0.000 10.00 2 -NUF P_sp2_sp2_70 O1 C1 C6 C5 180.000 10.00 2 -NUF P_sp2_sp2_71 C2 C1 C6 C7 180.000 10.00 2 -NUF P_sp2_sp2_72 C2 C1 C6 C5 0.000 10.00 2 -NUF sp2_sp2_25 C13 C8 N1 NI1 0.000 5.00 2 -NUF sp2_sp2_26 C13 C8 N1 C7 180.000 5.00 2 -NUF sp2_sp2_27 C9 C8 N1 NI1 180.000 5.00 2 -NUF sp2_sp2_28 C9 C8 N1 C7 0.000 5.00 2 -NUF other_tor_10 N1 NI1 O2 C20 90.000 10.00 1 -NUF sp2_sp2_29 C2 C3 O3 C21 180.000 5.00 2 -NUF sp2_sp2_30 C4 C3 O3 C21 0.000 5.00 2 -NUF sp3_sp3_85 C21 C22 N3 C23 180.000 10.00 3 -NUF sp3_sp3_86 C21 C22 N3 C27 -60.000 10.00 3 -NUF sp3_sp3_87 H22 C22 N3 C23 60.000 10.00 3 -NUF sp3_sp3_88 H22 C22 N3 C27 180.000 10.00 3 -NUF sp3_sp3_89 H22A C22 N3 C23 -60.000 10.00 3 -NUF sp3_sp3_90 H22A C22 N3 C27 60.000 10.00 3 -NUF sp3_sp3_91 C26 C27 N3 C23 180.000 10.00 3 -NUF sp3_sp3_92 C26 C27 N3 C22 -60.000 10.00 3 -NUF sp3_sp3_93 H27 C27 N3 C23 60.000 10.00 3 -NUF sp3_sp3_94 H27 C27 N3 C22 180.000 10.00 3 -NUF sp3_sp3_95 H27A C27 N3 C23 -60.000 10.00 3 -NUF sp3_sp3_96 H27A C27 N3 C22 60.000 10.00 3 -NUF sp3_sp3_97 C22 C21 O3 C3 180.000 10.00 3 -NUF sp3_sp3_98 H21 C21 O3 C3 -60.000 10.00 3 -NUF sp3_sp3_99 H21A C21 O3 C3 60.000 10.00 3 -NUF sp3_sp3_100 C28 C29 N4 C30 180.000 10.00 3 -NUF sp3_sp3_101 C28 C29 N4 C34 -60.000 10.00 3 -NUF sp3_sp3_102 H29 C29 N4 C30 60.000 10.00 3 -NUF sp3_sp3_103 H29 C29 N4 C34 180.000 10.00 3 -NUF sp3_sp3_104 H29A C29 N4 C30 -60.000 10.00 3 -NUF sp3_sp3_105 H29A C29 N4 C34 60.000 10.00 3 -NUF sp3_sp3_106 C33 C34 N4 C30 180.000 10.00 3 -NUF sp3_sp3_107 C33 C34 N4 C29 -60.000 10.00 3 -NUF sp3_sp3_108 H34 C34 N4 C30 60.000 10.00 3 -NUF sp3_sp3_109 H34 C34 N4 C29 180.000 10.00 3 -NUF sp3_sp3_110 H34A C34 N4 C30 -60.000 10.00 3 -NUF sp3_sp3_111 H34A C34 N4 C29 60.000 10.00 3 -NUF sp2_sp2_31 C17 C18 O4 C28 180.000 5.00 2 -NUF sp2_sp2_32 C19 C18 O4 C28 0.000 5.00 2 -NUF sp3_sp3_112 C29 C28 O4 C18 180.000 10.00 3 -NUF sp3_sp3_113 H28 C28 O4 C18 -60.000 10.00 3 -NUF sp3_sp3_114 H28A C28 O4 C18 60.000 10.00 3 -NUF sp3_sp3_115 O3 C21 C22 N3 180.000 10.00 3 -NUF sp3_sp3_116 O3 C21 C22 H22 -60.000 10.00 3 -NUF sp3_sp3_117 O3 C21 C22 H22A 60.000 10.00 3 -NUF sp3_sp3_118 H21 C21 C22 N3 60.000 10.00 3 -NUF sp3_sp3_119 H21 C21 C22 H22 180.000 10.00 3 -NUF sp3_sp3_120 H21 C21 C22 H22A -60.000 10.00 3 -NUF sp3_sp3_121 H21A C21 C22 N3 -60.000 10.00 3 -NUF sp3_sp3_122 H21A C21 C22 H22 60.000 10.00 3 -NUF sp3_sp3_123 H21A C21 C22 H22A 180.000 10.00 3 -NUF sp3_sp3_124 O4 C28 C29 N4 180.000 10.00 3 -NUF sp3_sp3_125 O4 C28 C29 H29 -60.000 10.00 3 -NUF sp3_sp3_126 O4 C28 C29 H29A 60.000 10.00 3 -NUF sp3_sp3_127 H28 C28 C29 N4 60.000 10.00 3 -NUF sp3_sp3_128 H28 C28 C29 H29 180.000 10.00 3 -NUF sp3_sp3_129 H28 C28 C29 H29A -60.000 10.00 3 -NUF sp3_sp3_130 H28A C28 C29 N4 -60.000 10.00 3 -NUF sp3_sp3_131 H28A C28 C29 H29 60.000 10.00 3 -NUF sp3_sp3_132 H28A C28 C29 H29A 180.000 10.00 3 +NUF const_0 O1 C1 C6 C7 0.000 0.0 1 +NUF const_1 O1 C1 C2 C3 180.000 0.0 1 +NUF sp2_sp3_1 C22 C21 O3 C3 180.000 20.0 3 +NUF const_2 C3 C4 C5 C6 0.000 0.0 1 +NUF sp3_sp3_1 C28 C29 N4 C30 -60.000 10.0 3 +NUF sp3_sp3_2 C31 C30 N4 C29 180.000 10.0 3 +NUF sp3_sp3_3 C33 C34 N4 C29 -60.000 10.0 3 +NUF sp2_sp2_1 C17 C18 O4 C28 180.000 5.0 2 +NUF sp2_sp3_2 C29 C28 O4 C18 180.000 20.0 3 +NUF const_3 C4 C5 C6 C7 180.000 0.0 1 +NUF sp2_sp2_2 C1 C6 C7 N1 180.000 5.0 2 +NUF const_4 N1 C8 C9 C10 180.000 0.0 1 +NUF const_5 N2 C13 C8 N1 0.000 0.0 1 +NUF const_6 F2 C10 C9 C8 180.000 0.0 1 +NUF const_7 F2 C10 C11 F1 0.000 0.0 1 +NUF const_8 F1 C11 C12 C13 180.000 0.0 1 +NUF const_9 C11 C12 C13 N2 180.000 0.0 1 +NUF sp2_sp2_3 N2 C14 C15 C16 180.000 5.0 2 +NUF const_10 C14 C15 C16 C17 180.000 0.0 1 +NUF const_11 C14 C15 C20 O2 0.000 0.0 1 +NUF const_12 C15 C16 C17 C18 0.000 0.0 1 +NUF const_13 C16 C17 C18 O4 180.000 0.0 1 +NUF const_14 O4 C18 C19 C20 180.000 0.0 1 +NUF const_15 C18 C19 C20 O2 180.000 0.0 1 +NUF sp2_sp2_4 C6 C7 N1 C8 180.000 5.0 2 +NUF sp2_sp2_5 C9 C8 N1 C7 180.000 5.0 2 +NUF sp3_sp3_4 O3 C21 C22 N3 180.000 10.0 3 +NUF sp3_sp3_5 N3 C23 C24 C25 -60.000 10.0 3 +NUF sp3_sp3_6 C23 C24 C25 C26 60.000 10.0 3 +NUF sp3_sp3_7 C24 C25 C26 C27 -60.000 10.0 3 +NUF sp3_sp3_8 C25 C26 C27 N3 60.000 10.0 3 +NUF sp3_sp3_9 O4 C28 C29 N4 180.000 10.0 3 +NUF sp3_sp3_10 N4 C30 C31 C32 -60.000 10.0 3 +NUF sp3_sp3_11 C30 C31 C32 C33 60.000 10.0 3 +NUF sp3_sp3_12 C31 C32 C33 C34 -60.000 10.0 3 +NUF sp3_sp3_13 C32 C33 C34 N4 60.000 10.0 3 +NUF const_16 C1 C2 C3 O3 180.000 0.0 1 +NUF sp2_sp2_6 C8 C13 N2 C14 180.000 5.0 2 +NUF sp2_sp2_7 C15 C14 N2 C13 180.000 5.0 2 +NUF sp2_sp2_8 C2 C3 O3 C21 180.000 5.0 2 +NUF const_17 O3 C3 C4 C5 180.000 0.0 1 +NUF sp3_sp3_14 C21 C22 N3 C23 -60.000 10.0 3 +NUF sp3_sp3_15 C24 C23 N3 C22 180.000 10.0 3 +NUF sp3_sp3_16 C26 C27 N3 C22 -60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +NUF chir_1 N3 C22 C23 C27 both +NUF chir_2 N4 C29 C30 C34 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -NUF plan-1 C1 0.020 -NUF plan-1 C2 0.020 -NUF plan-1 C3 0.020 -NUF plan-1 C4 0.020 -NUF plan-1 C5 0.020 -NUF plan-1 C6 0.020 -NUF plan-1 C7 0.020 -NUF plan-1 H2 0.020 -NUF plan-1 H4 0.020 -NUF plan-1 H5 0.020 -NUF plan-1 O1 0.020 -NUF plan-1 O3 0.020 -NUF plan-2 C6 0.020 -NUF plan-2 C7 0.020 -NUF plan-2 H7 0.020 -NUF plan-2 N1 0.020 -NUF plan-3 C10 0.020 -NUF plan-3 C11 0.020 -NUF plan-3 C12 0.020 -NUF plan-3 C13 0.020 -NUF plan-3 C8 0.020 -NUF plan-3 C9 0.020 -NUF plan-3 F1 0.020 -NUF plan-3 F2 0.020 -NUF plan-3 H12 0.020 -NUF plan-3 H9 0.020 -NUF plan-3 N1 0.020 -NUF plan-3 N2 0.020 -NUF plan-4 C14 0.020 -NUF plan-4 C15 0.020 -NUF plan-4 H14 0.020 -NUF plan-4 N2 0.020 +NUF plan-6 NI1 0.060 +NUF plan-6 N1 0.060 +NUF plan-6 C7 0.060 +NUF plan-6 C8 0.060 +NUF plan-7 NI1 0.060 +NUF plan-7 N2 0.060 +NUF plan-7 C13 0.060 +NUF plan-7 C14 0.060 +NUF plan-1 C1 0.020 +NUF plan-1 C2 0.020 +NUF plan-1 C3 0.020 +NUF plan-1 C4 0.020 +NUF plan-1 C5 0.020 +NUF plan-1 C6 0.020 +NUF plan-1 C7 0.020 +NUF plan-1 H2 0.020 +NUF plan-1 H4 0.020 +NUF plan-1 H5 0.020 +NUF plan-1 O1 0.020 +NUF plan-1 O3 0.020 +NUF plan-2 C10 0.020 +NUF plan-2 C11 0.020 +NUF plan-2 C12 0.020 +NUF plan-2 C13 0.020 +NUF plan-2 C8 0.020 +NUF plan-2 C9 0.020 +NUF plan-2 F1 0.020 +NUF plan-2 F2 0.020 +NUF plan-2 H12 0.020 +NUF plan-2 H9 0.020 +NUF plan-2 N1 0.020 +NUF plan-2 N2 0.020 +NUF plan-3 C14 0.020 +NUF plan-3 C15 0.020 +NUF plan-3 C16 0.020 +NUF plan-3 C17 0.020 +NUF plan-3 C18 0.020 +NUF plan-3 C19 0.020 +NUF plan-3 C20 0.020 +NUF plan-3 H16 0.020 +NUF plan-3 H17 0.020 +NUF plan-3 H19 0.020 +NUF plan-3 O2 0.020 +NUF plan-3 O4 0.020 +NUF plan-4 C6 0.020 +NUF plan-4 C7 0.020 +NUF plan-4 H7 0.020 +NUF plan-4 N1 0.020 NUF plan-5 C14 0.020 NUF plan-5 C15 0.020 -NUF plan-5 C16 0.020 -NUF plan-5 C17 0.020 -NUF plan-5 C18 0.020 -NUF plan-5 C19 0.020 -NUF plan-5 C20 0.020 -NUF plan-5 H16 0.020 -NUF plan-5 H17 0.020 -NUF plan-5 H19 0.020 -NUF plan-5 O2 0.020 -NUF plan-5 O4 0.020 +NUF plan-5 H14 0.020 +NUF plan-5 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +NUF ring-1 C1 YES +NUF ring-1 C2 YES +NUF ring-1 C3 YES +NUF ring-1 C4 YES +NUF ring-1 C5 YES +NUF ring-1 C6 YES +NUF ring-2 N4 NO +NUF ring-2 C30 NO +NUF ring-2 C31 NO +NUF ring-2 C32 NO +NUF ring-2 C33 NO +NUF ring-2 C34 NO +NUF ring-3 C8 YES +NUF ring-3 C9 YES +NUF ring-3 C10 YES +NUF ring-3 C11 YES +NUF ring-3 C12 YES +NUF ring-3 C13 YES +NUF ring-4 C15 YES +NUF ring-4 C16 YES +NUF ring-4 C17 YES +NUF ring-4 C18 YES +NUF ring-4 C19 YES +NUF ring-4 C20 YES +NUF ring-5 N3 NO +NUF ring-5 C23 NO +NUF ring-5 C24 NO +NUF ring-5 C25 NO +NUF ring-5 C26 NO +NUF ring-5 C27 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NUF acedrg 311 'dictionary generator' +NUF 'acedrg_database' 12 'data source' +NUF rdkit 2019.09.1 'Chemoinformatics tool' +NUF servalcat 0.4.93 'optimization tool' +NUF metalCoord 0.1.63 'metal coordination analysis' diff --git a/n/NUI.cif b/n/NUI.cif new file mode 100644 index 000000000..0e04e995d --- /dev/null +++ b/n/NUI.cif @@ -0,0 +1,881 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +NUI NUI . NON-POLYMER 116 64 . + +data_comp_NUI +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +NUI FE25 FE25 FE FE 7.00 -31.266 -40.523 -6.217 +NUI FE27 FE27 FE FE 7.00 -34.199 -41.159 -4.816 +NUI FE65 FE65 FE FE 7.00 -32.271 -38.618 -3.507 +NUI FE34 FE34 FE FE 7.00 -31.351 -41.767 -3.048 +NUI C10 C10 C CH2 0 -30.964 -32.885 -14.280 +NUI C13 C13 C C 0 -32.633 -35.348 -12.861 +NUI C17 C17 C C 0 -34.199 -36.760 -10.157 +NUI C20 C20 C CR6 0 -33.799 -39.133 -9.332 +NUI C21 C21 C CR16 0 -32.827 -40.134 -9.379 +NUI C22 C22 C CR6 0 -33.055 -41.389 -8.827 +NUI O01 O01 O O 0 -26.522 -29.431 -17.902 +NUI C02 C02 C CR5 0 -26.824 -29.676 -16.724 +NUI N03 N03 N NH1 0 -27.288 -30.848 -16.254 +NUI C04 C04 C CH1 0 -27.518 -30.851 -14.824 +NUI C05 C05 C CH1 0 -27.214 -29.377 -14.443 +NUI C06 C06 C CH2 0 -28.492 -28.709 -13.936 +NUI S07 S07 S S2 0 -29.858 -29.622 -14.643 +NUI C08 C08 C CH1 0 -28.978 -31.187 -14.351 +NUI C09 C09 C CH2 0 -29.691 -32.390 -14.979 +NUI C11 C11 C CH2 0 -31.563 -34.168 -14.878 +NUI C12 C12 C CH2 0 -32.840 -34.706 -14.220 +NUI O14 O14 O O 0 -31.699 -36.147 -12.668 +NUI N15 N15 N NH1 0 -33.519 -35.061 -11.897 +NUI C16 C16 C CH2 0 -33.459 -35.478 -10.495 +NUI O18 O18 O O 0 -35.426 -36.714 -10.171 +NUI N19 N19 N NH1 0 -33.445 -37.882 -9.914 +NUI C23 C23 C CH2 0 -31.988 -42.454 -8.910 +NUI S24 S24 S S1 -1 -30.613 -42.020 -7.823 +NUI S26 S26 S S -2 -33.088 -39.328 -5.543 +NUI S28 S28 S S1 -1 -36.328 -41.248 -5.652 +NUI C29 C29 C CH2 0 -36.559 -40.964 -7.425 +NUI C30 C30 C CR6 0 -35.249 -40.655 -8.113 +NUI C31 C31 C CR16 0 -34.270 -41.635 -8.200 +NUI C32 C32 C CR16 0 -35.004 -39.406 -8.679 +NUI S33 S33 S S -2 -32.226 -42.272 -5.104 +NUI S35 S35 S S1 -1 -29.819 -42.359 -1.450 +NUI C36 C36 C CH2 0 -28.673 -41.008 -1.074 +NUI C37 C37 C CR6 0 -29.293 -39.998 -0.131 +NUI C38 C38 C CR16 0 -30.422 -39.291 -0.524 +NUI C39 C39 C CR6 0 -31.034 -38.359 0.308 +NUI C40 C40 C CR16 0 -30.481 -38.137 1.566 +NUI C41 C41 C CR6 0 -29.299 -38.765 1.951 +NUI N42 N42 N NH1 0 -28.800 -38.562 3.263 +NUI C43 C43 C C 0 -27.524 -38.447 3.715 +NUI O44 O44 O O 0 -27.116 -38.952 4.756 +NUI C45 C45 C CH2 0 -26.670 -37.350 3.105 +NUI N46 N46 N NH1 0 -26.141 -36.410 4.099 +NUI C47 C47 C C 0 -26.850 -35.709 4.996 +NUI O48 O48 O O 0 -28.096 -35.680 4.961 +NUI C49 C49 C CH2 0 -26.066 -35.003 6.087 +NUI C50 C50 C CH2 0 -26.914 -34.238 7.120 +NUI C51 C51 C CH2 0 -27.529 -32.908 6.648 +NUI C52 C52 C CH2 0 -28.706 -32.383 7.480 +NUI C53 C53 C CH1 0 -29.396 -31.129 6.931 +NUI S54 S54 S S2 0 -28.419 -29.625 7.234 +NUI C55 C55 C CH2 0 -29.750 -28.623 6.585 +NUI C56 C56 C CH1 0 -31.052 -29.235 7.104 +NUI N57 N57 N NH1 0 -31.491 -28.662 8.357 +NUI C58 C58 C CR5 0 -31.387 -29.512 9.394 +NUI O59 O59 O O 0 -31.643 -29.252 10.579 +NUI N60 N60 N NH1 0 -30.957 -30.696 8.919 +NUI C61 C61 C CH1 0 -30.807 -30.720 7.479 +NUI C62 C62 C CR16 0 -28.748 -39.742 1.123 +NUI C63 C63 C CH2 0 -32.266 -37.570 -0.104 +NUI S64 S64 S S1 -1 -33.268 -38.248 -1.457 +NUI S66 S66 S S -2 -30.517 -39.967 -4.151 +NUI S67 S67 S S -2 -33.262 -40.557 -2.826 +NUI N68 N68 N NH1 0 -26.739 -28.819 -15.691 +NUI H1 H1 H H 0 -31.643 -32.176 -14.318 +NUI H2 H2 H H 0 -30.766 -33.048 -13.331 +NUI H3 H3 H H 0 -32.009 -39.958 -9.809 +NUI H4 H4 H H 0 -27.415 -31.525 -16.775 +NUI H5 H5 H H 0 -26.872 -31.456 -14.386 +NUI H6 H6 H H 0 -26.504 -29.333 -13.759 +NUI H7 H7 H H 0 -28.524 -27.762 -14.221 +NUI H8 H8 H H 0 -28.529 -28.742 -12.947 +NUI H9 H9 H H 0 -28.946 -31.337 -13.362 +NUI H10 H10 H H 0 -29.921 -32.157 -15.903 +NUI H11 H11 H H 0 -29.054 -33.135 -15.019 +NUI H12 H12 H H 0 -30.877 -34.870 -14.846 +NUI H13 H13 H H 0 -31.755 -34.000 -15.827 +NUI H14 H14 H H 0 -33.482 -33.968 -14.134 +NUI H15 H15 H H 0 -33.240 -35.372 -14.820 +NUI H16 H16 H H 0 -34.234 -34.578 -12.106 +NUI H17 H17 H H 0 -32.519 -35.575 -10.229 +NUI H18 H18 H H 0 -33.836 -34.759 -9.942 +NUI H19 H19 H H 0 -32.604 -37.827 -10.175 +NUI H20 H20 H H 0 -31.663 -42.520 -9.823 +NUI H21 H21 H H 0 -32.351 -43.313 -8.636 +NUI H22 H22 H H 0 -37.177 -40.224 -7.545 +NUI H23 H23 H H 0 -36.949 -41.761 -7.821 +NUI H24 H24 H H 0 -34.431 -42.486 -7.818 +NUI H25 H25 H H 0 -35.661 -38.737 -8.629 +NUI H26 H26 H H 0 -28.430 -40.566 -1.903 +NUI H27 H27 H H 0 -27.871 -41.383 -0.673 +NUI H28 H28 H H 0 -30.789 -39.463 -1.372 +NUI H29 H29 H H 0 -30.857 -37.490 2.135 +NUI H30 H30 H H 0 -29.410 -38.509 3.896 +NUI H31 H31 H H 0 -27.209 -36.853 2.450 +NUI H32 H32 H H 0 -25.922 -37.765 2.623 +NUI H33 H33 H H 0 -25.260 -36.297 4.086 +NUI H34 H34 H H 0 -25.441 -34.374 5.665 +NUI H35 H35 H H 0 -25.529 -35.671 6.563 +NUI H36 H36 H H 0 -26.349 -34.047 7.901 +NUI H37 H37 H H 0 -27.636 -34.829 7.429 +NUI H38 H38 H H 0 -27.827 -33.020 5.717 +NUI H39 H39 H H 0 -26.820 -32.229 6.641 +NUI H40 H40 H H 0 -28.382 -32.187 8.384 +NUI H41 H41 H H 0 -29.374 -33.097 7.557 +NUI H42 H42 H H 0 -29.481 -31.242 5.940 +NUI H43 H43 H H 0 -29.737 -28.629 5.595 +NUI H44 H44 H H 0 -29.661 -27.687 6.895 +NUI H45 H45 H H 0 -31.766 -29.159 6.426 +NUI H46 H46 H H 0 -31.793 -27.859 8.448 +NUI H47 H47 H H 0 -30.803 -31.365 9.441 +NUI H48 H48 H H 0 -31.505 -31.293 7.082 +NUI H49 H49 H H 0 -27.979 -40.205 1.408 +NUI H50 H50 H H 0 -31.983 -36.677 -0.362 +NUI H51 H51 H H 0 -32.844 -37.473 0.671 +NUI H52 H52 H H 0 -26.429 -28.019 -15.781 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NUI C10 C(CC[5]HH)(CCHH)(H)2 +NUI C13 C(CCHH)(NCH)(O) +NUI C17 C(NC[6a]H)(CHHN)(O) +NUI C20 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|C<4>} +NUI C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +NUI C22 C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,1|C<4>,1|N<3>} +NUI O01 O(C[5]N[5]2) +NUI C02 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +NUI N03 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +NUI C04 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +NUI C05 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +NUI C06 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +NUI S07 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +NUI C08 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +NUI C09 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +NUI C11 C(CCHH)2(H)2 +NUI C12 C(CCHH)(CNO)(H)2 +NUI O14 O(CCN) +NUI N15 N(CCHH)(CCO)(H) +NUI C16 C(CNO)(NCH)(H)2 +NUI O18 O(CCN) +NUI N19 N(C[6a]C[6a]2)(CCO)(H) +NUI C23 C(C[6a]C[6a]2)(H)2(S) +NUI S24 S(CC[6a]HH) +NUI S26 S +NUI S28 S(CC[6a]HH) +NUI C29 C(C[6a]C[6a]2)(H)2(S) +NUI C30 C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,1|C<4>,1|N<3>} +NUI C31 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +NUI C32 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +NUI S33 S +NUI S35 S(CC[6a]HH) +NUI C36 C(C[6a]C[6a]2)(H)2(S) +NUI C37 C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,1|C<4>,1|N<3>} +NUI C38 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +NUI C39 C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,1|C<4>,1|N<3>} +NUI C40 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +NUI C41 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|C<4>} +NUI N42 N(C[6a]C[6a]2)(CCO)(H) +NUI C43 C(NC[6a]H)(CHHN)(O) +NUI O44 O(CCN) +NUI C45 C(CNO)(NCH)(H)2 +NUI N46 N(CCHH)(CCO)(H) +NUI C47 C(CCHH)(NCH)(O) +NUI O48 O(CCN) +NUI C49 C(CCHH)(CNO)(H)2 +NUI C50 C(CCHH)2(H)2 +NUI C51 C(CC[5]HH)(CCHH)(H)2 +NUI C52 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +NUI C53 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +NUI S54 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +NUI C55 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +NUI C56 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +NUI N57 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +NUI C58 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +NUI O59 O(C[5]N[5]2) +NUI N60 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +NUI C61 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +NUI C62 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +NUI C63 C(C[6a]C[6a]2)(H)2(S) +NUI S64 S(CC[6a]HH) +NUI S66 S +NUI S67 S +NUI N68 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +NUI H1 H(CCCH) +NUI H2 H(CCCH) +NUI H3 H(C[6a]C[6a]2) +NUI H4 H(N[5]C[5,5]C[5]) +NUI H5 H(C[5,5]C[5,5]C[5]N[5]) +NUI H6 H(C[5,5]C[5,5]C[5]N[5]) +NUI H7 H(C[5]C[5,5]S[5]H) +NUI H8 H(C[5]C[5,5]S[5]H) +NUI H9 H(C[5]C[5,5]S[5]C) +NUI H10 H(CC[5]CH) +NUI H11 H(CC[5]CH) +NUI H12 H(CCCH) +NUI H13 H(CCCH) +NUI H14 H(CCCH) +NUI H15 H(CCCH) +NUI H16 H(NCC) +NUI H17 H(CCHN) +NUI H18 H(CCHN) +NUI H19 H(NC[6a]C) +NUI H20 H(CC[6a]HS) +NUI H21 H(CC[6a]HS) +NUI H22 H(CC[6a]HS) +NUI H23 H(CC[6a]HS) +NUI H24 H(C[6a]C[6a]2) +NUI H25 H(C[6a]C[6a]2) +NUI H26 H(CC[6a]HS) +NUI H27 H(CC[6a]HS) +NUI H28 H(C[6a]C[6a]2) +NUI H29 H(C[6a]C[6a]2) +NUI H30 H(NC[6a]C) +NUI H31 H(CCHN) +NUI H32 H(CCHN) +NUI H33 H(NCC) +NUI H34 H(CCCH) +NUI H35 H(CCCH) +NUI H36 H(CCCH) +NUI H37 H(CCCH) +NUI H38 H(CCCH) +NUI H39 H(CCCH) +NUI H40 H(CC[5]CH) +NUI H41 H(CC[5]CH) +NUI H42 H(C[5]C[5,5]S[5]C) +NUI H43 H(C[5]C[5,5]S[5]H) +NUI H44 H(C[5]C[5,5]S[5]H) +NUI H45 H(C[5,5]C[5,5]C[5]N[5]) +NUI H46 H(N[5]C[5,5]C[5]) +NUI H47 H(N[5]C[5,5]C[5]) +NUI H48 H(C[5,5]C[5,5]C[5]N[5]) +NUI H49 H(C[6a]C[6a]2) +NUI H50 H(CC[6a]HS) +NUI H51 H(CC[6a]HS) +NUI H52 H(N[5]C[5,5]C[5]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +NUI S24 FE25 SINGLE n 2.28 0.04 2.28 0.04 +NUI FE25 S26 SINGLE n 2.27 0.04 2.27 0.04 +NUI FE25 S33 SINGLE n 2.28 0.04 2.28 0.04 +NUI FE25 S66 SINGLE n 2.28 0.04 2.28 0.04 +NUI S26 FE27 SINGLE n 2.28 0.04 2.28 0.04 +NUI S26 FE65 SINGLE n 2.28 0.04 2.28 0.04 +NUI FE27 S28 SINGLE n 2.27 0.04 2.27 0.04 +NUI FE27 S33 SINGLE n 2.28 0.04 2.28 0.04 +NUI FE27 S67 SINGLE n 2.28 0.04 2.28 0.04 +NUI S33 FE34 SINGLE n 2.28 0.04 2.28 0.04 +NUI FE34 S35 SINGLE n 2.27 0.04 2.27 0.04 +NUI FE34 S66 SINGLE n 2.28 0.04 2.28 0.04 +NUI FE34 S67 SINGLE n 2.28 0.04 2.28 0.04 +NUI S64 FE65 SINGLE n 2.27 0.04 2.27 0.04 +NUI FE65 S66 SINGLE n 2.28 0.04 2.28 0.04 +NUI FE65 S67 SINGLE n 2.28 0.04 2.28 0.04 +NUI C10 C09 SINGLE n 1.530 0.0100 1.530 0.0100 +NUI C10 C11 SINGLE n 1.521 0.0200 1.521 0.0200 +NUI C13 C12 SINGLE n 1.510 0.0100 1.510 0.0100 +NUI C13 O14 DOUBLE n 1.234 0.0183 1.234 0.0183 +NUI C13 N15 SINGLE n 1.331 0.0100 1.331 0.0100 +NUI C17 C16 SINGLE n 1.514 0.0100 1.514 0.0100 +NUI C17 O18 DOUBLE n 1.227 0.0121 1.227 0.0121 +NUI C17 N19 SINGLE n 1.348 0.0171 1.348 0.0171 +NUI C20 C21 DOUBLE y 1.392 0.0100 1.392 0.0100 +NUI C20 N19 SINGLE n 1.414 0.0100 1.414 0.0100 +NUI C20 C32 SINGLE y 1.392 0.0100 1.392 0.0100 +NUI C21 C22 SINGLE y 1.390 0.0100 1.390 0.0100 +NUI C22 C23 SINGLE n 1.506 0.0149 1.506 0.0149 +NUI C22 C31 DOUBLE y 1.389 0.0100 1.389 0.0100 +NUI O01 C02 DOUBLE n 1.240 0.0100 1.240 0.0100 +NUI C02 N03 SINGLE n 1.346 0.0100 1.346 0.0100 +NUI C02 N68 SINGLE n 1.346 0.0100 1.346 0.0100 +NUI N03 C04 SINGLE n 1.446 0.0100 1.446 0.0100 +NUI C04 C05 SINGLE n 1.547 0.0194 1.547 0.0194 +NUI C04 C08 SINGLE n 1.556 0.0200 1.556 0.0200 +NUI C05 C06 SINGLE n 1.529 0.0100 1.529 0.0100 +NUI C05 N68 SINGLE n 1.447 0.0100 1.447 0.0100 +NUI C06 S07 SINGLE n 1.787 0.0200 1.787 0.0200 +NUI S07 C08 SINGLE n 1.818 0.0148 1.818 0.0148 +NUI C08 C09 SINGLE n 1.519 0.0178 1.519 0.0178 +NUI C11 C12 SINGLE n 1.517 0.0200 1.517 0.0200 +NUI N15 C16 SINGLE n 1.459 0.0116 1.459 0.0116 +NUI C23 S24 SINGLE n 1.804 0.0166 1.804 0.0166 +NUI S28 C29 SINGLE n 1.804 0.0166 1.804 0.0166 +NUI C29 C30 SINGLE n 1.506 0.0149 1.506 0.0149 +NUI C30 C31 SINGLE y 1.389 0.0100 1.389 0.0100 +NUI C30 C32 DOUBLE y 1.390 0.0100 1.390 0.0100 +NUI S35 C36 SINGLE n 1.804 0.0166 1.804 0.0166 +NUI C36 C37 SINGLE n 1.506 0.0149 1.506 0.0149 +NUI C37 C38 DOUBLE y 1.389 0.0100 1.389 0.0100 +NUI C37 C62 SINGLE y 1.390 0.0100 1.390 0.0100 +NUI C38 C39 SINGLE y 1.389 0.0100 1.389 0.0100 +NUI C39 C40 DOUBLE y 1.390 0.0100 1.390 0.0100 +NUI C39 C63 SINGLE n 1.506 0.0149 1.506 0.0149 +NUI C40 C41 SINGLE y 1.392 0.0100 1.392 0.0100 +NUI C41 N42 SINGLE n 1.414 0.0100 1.414 0.0100 +NUI C41 C62 DOUBLE y 1.392 0.0100 1.392 0.0100 +NUI N42 C43 SINGLE n 1.348 0.0171 1.348 0.0171 +NUI C43 O44 DOUBLE n 1.227 0.0121 1.227 0.0121 +NUI C43 C45 SINGLE n 1.514 0.0100 1.514 0.0100 +NUI C45 N46 SINGLE n 1.459 0.0116 1.459 0.0116 +NUI N46 C47 SINGLE n 1.331 0.0100 1.331 0.0100 +NUI C47 O48 DOUBLE n 1.234 0.0183 1.234 0.0183 +NUI C47 C49 SINGLE n 1.510 0.0100 1.510 0.0100 +NUI C49 C50 SINGLE n 1.517 0.0200 1.517 0.0200 +NUI C50 C51 SINGLE n 1.521 0.0200 1.521 0.0200 +NUI C51 C52 SINGLE n 1.530 0.0100 1.530 0.0100 +NUI C52 C53 SINGLE n 1.519 0.0178 1.519 0.0178 +NUI C53 S54 SINGLE n 1.818 0.0148 1.818 0.0148 +NUI C53 C61 SINGLE n 1.556 0.0200 1.556 0.0200 +NUI S54 C55 SINGLE n 1.787 0.0200 1.787 0.0200 +NUI C55 C56 SINGLE n 1.529 0.0100 1.529 0.0100 +NUI C56 N57 SINGLE n 1.447 0.0100 1.447 0.0100 +NUI C56 C61 SINGLE n 1.547 0.0194 1.547 0.0194 +NUI N57 C58 SINGLE n 1.346 0.0100 1.346 0.0100 +NUI C58 O59 DOUBLE n 1.240 0.0100 1.240 0.0100 +NUI C58 N60 SINGLE n 1.346 0.0100 1.346 0.0100 +NUI N60 C61 SINGLE n 1.446 0.0100 1.446 0.0100 +NUI C63 S64 SINGLE n 1.804 0.0166 1.804 0.0166 +NUI C10 H1 SINGLE n 1.092 0.0100 0.982 0.0163 +NUI C10 H2 SINGLE n 1.092 0.0100 0.982 0.0163 +NUI C21 H3 SINGLE n 1.085 0.0150 0.941 0.0133 +NUI N03 H4 SINGLE n 1.013 0.0120 0.863 0.0172 +NUI C04 H5 SINGLE n 1.092 0.0100 0.987 0.0184 +NUI C05 H6 SINGLE n 1.092 0.0100 0.987 0.0184 +NUI C06 H7 SINGLE n 1.092 0.0100 0.990 0.0100 +NUI C06 H8 SINGLE n 1.092 0.0100 0.990 0.0100 +NUI C08 H9 SINGLE n 1.092 0.0100 1.000 0.0100 +NUI C09 H10 SINGLE n 1.092 0.0100 0.980 0.0163 +NUI C09 H11 SINGLE n 1.092 0.0100 0.980 0.0163 +NUI C11 H12 SINGLE n 1.092 0.0100 0.982 0.0161 +NUI C11 H13 SINGLE n 1.092 0.0100 0.982 0.0161 +NUI C12 H14 SINGLE n 1.092 0.0100 0.981 0.0172 +NUI C12 H15 SINGLE n 1.092 0.0100 0.981 0.0172 +NUI N15 H16 SINGLE n 1.013 0.0120 0.885 0.0200 +NUI C16 H17 SINGLE n 1.092 0.0100 0.982 0.0200 +NUI C16 H18 SINGLE n 1.092 0.0100 0.982 0.0200 +NUI N19 H19 SINGLE n 1.013 0.0120 0.879 0.0200 +NUI C23 H20 SINGLE n 1.092 0.0100 0.971 0.0160 +NUI C23 H21 SINGLE n 1.092 0.0100 0.971 0.0160 +NUI C29 H22 SINGLE n 1.092 0.0100 0.971 0.0160 +NUI C29 H23 SINGLE n 1.092 0.0100 0.971 0.0160 +NUI C31 H24 SINGLE n 1.085 0.0150 0.947 0.0147 +NUI C32 H25 SINGLE n 1.085 0.0150 0.941 0.0133 +NUI C36 H26 SINGLE n 1.092 0.0100 0.971 0.0160 +NUI C36 H27 SINGLE n 1.092 0.0100 0.971 0.0160 +NUI C38 H28 SINGLE n 1.085 0.0150 0.947 0.0147 +NUI C40 H29 SINGLE n 1.085 0.0150 0.941 0.0133 +NUI N42 H30 SINGLE n 1.013 0.0120 0.879 0.0200 +NUI C45 H31 SINGLE n 1.092 0.0100 0.982 0.0200 +NUI C45 H32 SINGLE n 1.092 0.0100 0.982 0.0200 +NUI N46 H33 SINGLE n 1.013 0.0120 0.885 0.0200 +NUI C49 H34 SINGLE n 1.092 0.0100 0.981 0.0172 +NUI C49 H35 SINGLE n 1.092 0.0100 0.981 0.0172 +NUI C50 H36 SINGLE n 1.092 0.0100 0.982 0.0161 +NUI C50 H37 SINGLE n 1.092 0.0100 0.982 0.0161 +NUI C51 H38 SINGLE n 1.092 0.0100 0.982 0.0163 +NUI C51 H39 SINGLE n 1.092 0.0100 0.982 0.0163 +NUI C52 H40 SINGLE n 1.092 0.0100 0.980 0.0163 +NUI C52 H41 SINGLE n 1.092 0.0100 0.980 0.0163 +NUI C53 H42 SINGLE n 1.092 0.0100 1.000 0.0100 +NUI C55 H43 SINGLE n 1.092 0.0100 0.990 0.0100 +NUI C55 H44 SINGLE n 1.092 0.0100 0.990 0.0100 +NUI C56 H45 SINGLE n 1.092 0.0100 0.987 0.0184 +NUI N57 H46 SINGLE n 1.013 0.0120 0.863 0.0172 +NUI N60 H47 SINGLE n 1.013 0.0120 0.863 0.0172 +NUI C61 H48 SINGLE n 1.092 0.0100 0.987 0.0184 +NUI C62 H49 SINGLE n 1.085 0.0150 0.941 0.0133 +NUI C63 H50 SINGLE n 1.092 0.0100 0.971 0.0160 +NUI C63 H51 SINGLE n 1.092 0.0100 0.971 0.0160 +NUI N68 H52 SINGLE n 1.013 0.0120 0.863 0.0172 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +NUI FE25 S24 C23 109.47 5.0 +NUI FE25 S26 FE27 109.47 5.0 +NUI FE25 S26 FE65 109.47 5.0 +NUI FE25 S33 FE27 109.47 5.0 +NUI FE25 S33 FE34 109.47 5.0 +NUI FE25 S66 FE34 109.47 5.0 +NUI FE25 S66 FE65 109.47 5.0 +NUI FE27 S26 FE65 109.47 5.0 +NUI FE27 S28 C29 109.47 5.0 +NUI FE27 S33 FE34 109.47 5.0 +NUI FE27 S67 FE34 109.47 5.0 +NUI FE27 S67 FE65 109.47 5.0 +NUI FE65 S64 C63 109.47 5.0 +NUI FE65 S66 FE34 109.47 5.0 +NUI FE65 S67 FE34 109.47 5.0 +NUI FE34 S35 C36 109.47 5.0 +NUI C09 C10 C11 112.579 3.00 +NUI C09 C10 H1 109.093 1.50 +NUI C09 C10 H2 109.093 1.50 +NUI C11 C10 H1 108.661 1.50 +NUI C11 C10 H2 108.661 1.50 +NUI H1 C10 H2 107.572 1.94 +NUI C12 C13 O14 121.605 1.50 +NUI C12 C13 N15 116.724 2.00 +NUI O14 C13 N15 121.672 1.50 +NUI C16 C17 O18 120.281 2.98 +NUI C16 C17 N19 115.122 1.94 +NUI O18 C17 N19 124.597 1.50 +NUI C21 C20 N19 120.159 3.00 +NUI C21 C20 C32 119.682 1.50 +NUI N19 C20 C32 120.159 3.00 +NUI C20 C21 C22 120.619 1.50 +NUI C20 C21 H3 119.213 1.50 +NUI C22 C21 H3 120.168 1.50 +NUI C21 C22 C23 120.551 2.16 +NUI C21 C22 C31 118.898 1.50 +NUI C23 C22 C31 120.551 2.16 +NUI O01 C02 N03 125.896 1.55 +NUI O01 C02 N68 125.896 1.55 +NUI N03 C02 N68 108.208 1.50 +NUI C02 N03 C04 113.758 1.58 +NUI C02 N03 H4 121.984 3.00 +NUI C04 N03 H4 124.258 3.00 +NUI N03 C04 C05 102.833 1.50 +NUI N03 C04 C08 114.000 3.00 +NUI N03 C04 H5 110.185 1.50 +NUI C05 C04 C08 108.461 1.50 +NUI C05 C04 H5 110.728 1.50 +NUI C08 C04 H5 110.742 1.50 +NUI C04 C05 C06 108.476 3.00 +NUI C04 C05 N68 102.833 1.50 +NUI C04 C05 H6 110.728 1.50 +NUI C06 C05 N68 114.000 3.00 +NUI C06 C05 H6 110.608 1.50 +NUI N68 C05 H6 110.185 1.50 +NUI C05 C06 S07 106.405 3.00 +NUI C05 C06 H7 110.391 1.50 +NUI C05 C06 H8 110.391 1.50 +NUI S07 C06 H7 110.460 1.50 +NUI S07 C06 H8 110.460 1.50 +NUI H7 C06 H8 108.555 1.50 +NUI C06 S07 C08 89.912 3.00 +NUI C04 C08 S07 104.439 3.00 +NUI C04 C08 C09 115.638 3.00 +NUI C04 C08 H9 108.008 1.50 +NUI S07 C08 C09 112.468 3.00 +NUI S07 C08 H9 107.905 1.50 +NUI C09 C08 H9 107.958 1.50 +NUI C10 C09 C08 114.367 3.00 +NUI C10 C09 H10 108.645 1.50 +NUI C10 C09 H11 108.645 1.50 +NUI C08 C09 H10 108.636 1.50 +NUI C08 C09 H11 108.636 1.50 +NUI H10 C09 H11 107.591 1.50 +NUI C10 C11 C12 113.986 3.00 +NUI C10 C11 H12 108.606 1.80 +NUI C10 C11 H13 108.606 1.80 +NUI C12 C11 H12 108.843 1.50 +NUI C12 C11 H13 108.843 1.50 +NUI H12 C11 H13 107.566 1.82 +NUI C13 C12 C11 112.779 1.69 +NUI C13 C12 H14 108.933 1.50 +NUI C13 C12 H15 108.933 1.50 +NUI C11 C12 H14 108.951 1.50 +NUI C11 C12 H15 108.951 1.50 +NUI H14 C12 H15 107.827 1.56 +NUI C13 N15 C16 122.675 3.00 +NUI C13 N15 H16 117.874 3.00 +NUI C16 N15 H16 119.451 3.00 +NUI C17 C16 N15 115.234 3.00 +NUI C17 C16 H17 108.647 1.50 +NUI C17 C16 H18 108.647 1.50 +NUI N15 C16 H17 109.295 1.50 +NUI N15 C16 H18 109.295 1.50 +NUI H17 C16 H18 107.977 1.96 +NUI C17 N19 C20 128.034 1.50 +NUI C17 N19 H19 116.115 3.00 +NUI C20 N19 H19 115.851 3.00 +NUI C22 C23 S24 109.150 3.00 +NUI C22 C23 H20 109.577 1.50 +NUI C22 C23 H21 109.577 1.50 +NUI S24 C23 H20 109.084 1.50 +NUI S24 C23 H21 109.084 1.50 +NUI H20 C23 H21 109.363 2.15 +NUI S28 C29 C30 109.150 3.00 +NUI S28 C29 H22 109.084 1.50 +NUI S28 C29 H23 109.084 1.50 +NUI C30 C29 H22 109.577 1.50 +NUI C30 C29 H23 109.577 1.50 +NUI H22 C29 H23 109.363 2.15 +NUI C29 C30 C31 120.551 2.16 +NUI C29 C30 C32 120.551 2.16 +NUI C31 C30 C32 118.898 1.50 +NUI C22 C31 C30 121.284 1.50 +NUI C22 C31 H24 119.358 1.50 +NUI C30 C31 H24 119.358 1.50 +NUI C20 C32 C30 120.619 1.50 +NUI C20 C32 H25 119.213 1.50 +NUI C30 C32 H25 120.168 1.50 +NUI S35 C36 C37 109.150 3.00 +NUI S35 C36 H26 109.084 1.50 +NUI S35 C36 H27 109.084 1.50 +NUI C37 C36 H26 109.577 1.50 +NUI C37 C36 H27 109.577 1.50 +NUI H26 C36 H27 109.363 2.15 +NUI C36 C37 C38 120.551 2.16 +NUI C36 C37 C62 120.551 2.16 +NUI C38 C37 C62 118.898 1.50 +NUI C37 C38 C39 121.284 1.50 +NUI C37 C38 H28 119.358 1.50 +NUI C39 C38 H28 119.358 1.50 +NUI C38 C39 C40 118.898 1.50 +NUI C38 C39 C63 120.551 2.16 +NUI C40 C39 C63 120.551 2.16 +NUI C39 C40 C41 120.619 1.50 +NUI C39 C40 H29 120.168 1.50 +NUI C41 C40 H29 119.213 1.50 +NUI C40 C41 N42 120.159 3.00 +NUI C40 C41 C62 119.682 1.50 +NUI N42 C41 C62 120.159 3.00 +NUI C41 N42 C43 128.034 1.50 +NUI C41 N42 H30 115.851 3.00 +NUI C43 N42 H30 116.115 3.00 +NUI N42 C43 O44 124.597 1.50 +NUI N42 C43 C45 115.122 1.94 +NUI O44 C43 C45 120.281 2.98 +NUI C43 C45 N46 115.234 3.00 +NUI C43 C45 H31 108.647 1.50 +NUI C43 C45 H32 108.647 1.50 +NUI N46 C45 H31 109.295 1.50 +NUI N46 C45 H32 109.295 1.50 +NUI H31 C45 H32 107.977 1.96 +NUI C45 N46 C47 122.675 3.00 +NUI C45 N46 H33 119.451 3.00 +NUI C47 N46 H33 117.874 3.00 +NUI N46 C47 O48 121.672 1.50 +NUI N46 C47 C49 116.724 2.00 +NUI O48 C47 C49 121.605 1.50 +NUI C47 C49 C50 112.779 1.69 +NUI C47 C49 H34 108.933 1.50 +NUI C47 C49 H35 108.933 1.50 +NUI C50 C49 H34 108.951 1.50 +NUI C50 C49 H35 108.951 1.50 +NUI H34 C49 H35 107.827 1.56 +NUI C49 C50 C51 113.986 3.00 +NUI C49 C50 H36 108.843 1.50 +NUI C49 C50 H37 108.843 1.50 +NUI C51 C50 H36 108.606 1.80 +NUI C51 C50 H37 108.606 1.80 +NUI H36 C50 H37 107.566 1.82 +NUI C50 C51 C52 112.579 3.00 +NUI C50 C51 H38 108.661 1.50 +NUI C50 C51 H39 108.661 1.50 +NUI C52 C51 H38 109.093 1.50 +NUI C52 C51 H39 109.093 1.50 +NUI H38 C51 H39 107.572 1.94 +NUI C51 C52 C53 114.367 3.00 +NUI C51 C52 H40 108.645 1.50 +NUI C51 C52 H41 108.645 1.50 +NUI C53 C52 H40 108.636 1.50 +NUI C53 C52 H41 108.636 1.50 +NUI H40 C52 H41 107.591 1.50 +NUI C52 C53 S54 112.468 3.00 +NUI C52 C53 C61 115.638 3.00 +NUI C52 C53 H42 107.958 1.50 +NUI S54 C53 C61 104.439 3.00 +NUI S54 C53 H42 107.905 1.50 +NUI C61 C53 H42 108.008 1.50 +NUI C53 S54 C55 89.912 3.00 +NUI S54 C55 C56 106.405 3.00 +NUI S54 C55 H43 110.460 1.50 +NUI S54 C55 H44 110.460 1.50 +NUI C56 C55 H43 110.391 1.50 +NUI C56 C55 H44 110.391 1.50 +NUI H43 C55 H44 108.555 1.50 +NUI C55 C56 N57 114.000 3.00 +NUI C55 C56 C61 108.476 3.00 +NUI C55 C56 H45 110.608 1.50 +NUI N57 C56 C61 102.833 1.50 +NUI N57 C56 H45 110.185 1.50 +NUI C61 C56 H45 110.728 1.50 +NUI C56 N57 C58 113.758 1.58 +NUI C56 N57 H46 124.258 3.00 +NUI C58 N57 H46 121.984 3.00 +NUI N57 C58 O59 125.896 1.55 +NUI N57 C58 N60 108.208 1.50 +NUI O59 C58 N60 125.896 1.55 +NUI C58 N60 C61 113.758 1.58 +NUI C58 N60 H47 121.984 3.00 +NUI C61 N60 H47 124.258 3.00 +NUI C53 C61 C56 108.461 1.50 +NUI C53 C61 N60 114.000 3.00 +NUI C53 C61 H48 110.742 1.50 +NUI C56 C61 N60 102.833 1.50 +NUI C56 C61 H48 110.728 1.50 +NUI N60 C61 H48 110.185 1.50 +NUI C37 C62 C41 120.619 1.50 +NUI C37 C62 H49 120.168 1.50 +NUI C41 C62 H49 119.213 1.50 +NUI C39 C63 S64 109.150 3.00 +NUI C39 C63 H50 109.577 1.50 +NUI C39 C63 H51 109.577 1.50 +NUI S64 C63 H50 109.084 1.50 +NUI S64 C63 H51 109.084 1.50 +NUI H50 C63 H51 109.363 2.15 +NUI C02 N68 C05 113.758 1.58 +NUI C02 N68 H52 121.984 3.00 +NUI C05 N68 H52 124.258 3.00 +NUI S24 FE25 S26 109.5 7.61 +NUI S24 FE25 S33 109.5 7.61 +NUI S24 FE25 S66 109.5 7.61 +NUI S26 FE25 S33 109.5 7.61 +NUI S26 FE25 S66 109.5 7.61 +NUI S33 FE25 S66 109.5 7.61 +NUI S26 FE27 S28 109.5 7.61 +NUI S26 FE27 S33 109.5 7.61 +NUI S26 FE27 S67 109.5 7.61 +NUI S28 FE27 S33 109.5 7.61 +NUI S28 FE27 S67 109.5 7.61 +NUI S33 FE27 S67 109.5 7.61 +NUI S33 FE34 S35 109.5 7.61 +NUI S33 FE34 S66 109.5 7.61 +NUI S33 FE34 S67 109.5 7.61 +NUI S35 FE34 S66 109.5 7.61 +NUI S35 FE34 S67 109.5 7.61 +NUI S66 FE34 S67 109.5 7.61 +NUI S26 FE65 S64 109.5 7.61 +NUI S26 FE65 S66 109.5 7.61 +NUI S26 FE65 S67 109.5 7.61 +NUI S64 FE65 S66 109.5 7.61 +NUI S64 FE65 S67 109.5 7.61 +NUI S66 FE65 S67 109.5 7.61 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +NUI sp3_sp3_1 C08 C09 C10 C11 180.000 10.0 3 +NUI sp3_sp3_2 C09 C10 C11 C12 180.000 10.0 3 +NUI sp3_sp3_3 C04 C05 C06 S07 -60.000 10.0 3 +NUI sp2_sp3_1 C02 N68 C05 C04 0.000 20.0 6 +NUI sp3_sp3_4 C05 C06 S07 C08 60.000 10.0 3 +NUI sp3_sp3_5 C09 C08 S07 C06 180.000 10.0 3 +NUI sp3_sp3_6 C04 C08 C09 C10 180.000 10.0 3 +NUI sp3_sp3_7 C10 C11 C12 C13 180.000 10.0 3 +NUI sp2_sp3_2 C13 N15 C16 C17 120.000 20.0 6 +NUI sp2_sp3_3 O14 C13 C12 C11 120.000 20.0 6 +NUI sp2_sp2_1 C12 C13 N15 C16 180.000 5.0 2 +NUI sp2_sp3_4 C31 C30 C29 S28 -90.000 20.0 6 +NUI const_0 C29 C30 C31 C22 180.000 0.0 1 +NUI const_1 C29 C30 C32 C20 180.000 0.0 1 +NUI sp2_sp3_5 O18 C17 C16 N15 120.000 20.0 6 +NUI sp2_sp2_2 C16 C17 N19 C20 180.000 5.0 2 +NUI sp2_sp3_6 C38 C37 C36 S35 -90.000 20.0 6 +NUI const_2 C36 C37 C38 C39 180.000 0.0 1 +NUI const_3 C36 C37 C62 C41 180.000 0.0 1 +NUI const_4 C37 C38 C39 C63 180.000 0.0 1 +NUI const_5 C63 C39 C40 C41 180.000 0.0 1 +NUI sp2_sp3_7 C38 C39 C63 S64 -90.000 20.0 6 +NUI const_6 C39 C40 C41 N42 180.000 0.0 1 +NUI sp2_sp2_3 C40 C41 N42 C43 180.000 5.0 2 +NUI const_7 N42 C41 C62 C37 180.000 0.0 1 +NUI sp2_sp2_4 O44 C43 N42 C41 0.000 5.0 2 +NUI sp2_sp3_8 N42 C43 C45 N46 120.000 20.0 6 +NUI sp2_sp2_5 C21 C20 N19 C17 180.000 5.0 2 +NUI const_8 N19 C20 C32 C30 180.000 0.0 1 +NUI const_9 N19 C20 C21 C22 180.000 0.0 1 +NUI sp2_sp3_9 C47 N46 C45 C43 120.000 20.0 6 +NUI sp2_sp2_6 O48 C47 N46 C45 0.000 5.0 2 +NUI sp2_sp3_10 N46 C47 C49 C50 120.000 20.0 6 +NUI sp3_sp3_8 C47 C49 C50 C51 180.000 10.0 3 +NUI sp3_sp3_9 C49 C50 C51 C52 180.000 10.0 3 +NUI sp3_sp3_10 C50 C51 C52 C53 180.000 10.0 3 +NUI sp3_sp3_11 C51 C52 C53 S54 180.000 10.0 3 +NUI sp3_sp3_12 C52 C53 S54 C55 -60.000 10.0 3 +NUI sp3_sp3_13 C52 C53 C61 C56 60.000 10.0 3 +NUI const_10 C20 C21 C22 C23 180.000 0.0 1 +NUI sp3_sp3_14 C56 C55 S54 C53 -60.000 10.0 3 +NUI sp3_sp3_15 S54 C55 C56 N57 180.000 10.0 3 +NUI sp2_sp3_11 C58 N57 C56 C55 120.000 20.0 6 +NUI sp3_sp3_16 C55 C56 C61 C53 -60.000 10.0 3 +NUI sp2_sp2_7 O59 C58 N57 C56 180.000 5.0 1 +NUI sp2_sp2_8 O59 C58 N60 C61 180.000 5.0 1 +NUI sp2_sp3_12 C58 N60 C61 C53 120.000 20.0 6 +NUI sp2_sp3_13 C21 C22 C23 S24 -90.000 20.0 6 +NUI const_11 C23 C22 C31 C30 180.000 0.0 1 +NUI sp2_sp2_9 O01 C02 N68 C05 180.000 5.0 1 +NUI sp2_sp2_10 O01 C02 N03 C04 180.000 5.0 1 +NUI sp2_sp3_14 C02 N03 C04 C05 0.000 20.0 6 +NUI sp3_sp3_17 N03 C04 C05 C06 180.000 10.0 3 +NUI sp3_sp3_18 N03 C04 C08 C09 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +NUI chir_1 C04 N03 C08 C05 positive +NUI chir_2 C05 N68 C06 C04 negative +NUI chir_3 C08 S07 C04 C09 positive +NUI chir_4 C53 S54 C61 C52 positive +NUI chir_5 C56 N57 C55 C61 negative +NUI chir_6 C61 N60 C53 C56 positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +NUI plan-1 C20 0.020 +NUI plan-1 C21 0.020 +NUI plan-1 C22 0.020 +NUI plan-1 C23 0.020 +NUI plan-1 C29 0.020 +NUI plan-1 C30 0.020 +NUI plan-1 C31 0.020 +NUI plan-1 C32 0.020 +NUI plan-1 H24 0.020 +NUI plan-1 H25 0.020 +NUI plan-1 H3 0.020 +NUI plan-1 N19 0.020 +NUI plan-2 C36 0.020 +NUI plan-2 C37 0.020 +NUI plan-2 C38 0.020 +NUI plan-2 C39 0.020 +NUI plan-2 C40 0.020 +NUI plan-2 C41 0.020 +NUI plan-2 C62 0.020 +NUI plan-2 C63 0.020 +NUI plan-2 H28 0.020 +NUI plan-2 H29 0.020 +NUI plan-2 H49 0.020 +NUI plan-2 N42 0.020 +NUI plan-3 C12 0.020 +NUI plan-3 C13 0.020 +NUI plan-3 N15 0.020 +NUI plan-3 O14 0.020 +NUI plan-4 C16 0.020 +NUI plan-4 C17 0.020 +NUI plan-4 N19 0.020 +NUI plan-4 O18 0.020 +NUI plan-5 C02 0.020 +NUI plan-5 N03 0.020 +NUI plan-5 N68 0.020 +NUI plan-5 O01 0.020 +NUI plan-6 C02 0.020 +NUI plan-6 C04 0.020 +NUI plan-6 H4 0.020 +NUI plan-6 N03 0.020 +NUI plan-7 C13 0.020 +NUI plan-7 C16 0.020 +NUI plan-7 H16 0.020 +NUI plan-7 N15 0.020 +NUI plan-8 C17 0.020 +NUI plan-8 C20 0.020 +NUI plan-8 H19 0.020 +NUI plan-8 N19 0.020 +NUI plan-9 C41 0.020 +NUI plan-9 C43 0.020 +NUI plan-9 H30 0.020 +NUI plan-9 N42 0.020 +NUI plan-10 C43 0.020 +NUI plan-10 C45 0.020 +NUI plan-10 N42 0.020 +NUI plan-10 O44 0.020 +NUI plan-11 C45 0.020 +NUI plan-11 C47 0.020 +NUI plan-11 H33 0.020 +NUI plan-11 N46 0.020 +NUI plan-12 C47 0.020 +NUI plan-12 C49 0.020 +NUI plan-12 N46 0.020 +NUI plan-12 O48 0.020 +NUI plan-13 C56 0.020 +NUI plan-13 C58 0.020 +NUI plan-13 H46 0.020 +NUI plan-13 N57 0.020 +NUI plan-14 C58 0.020 +NUI plan-14 N57 0.020 +NUI plan-14 N60 0.020 +NUI plan-14 O59 0.020 +NUI plan-15 C58 0.020 +NUI plan-15 C61 0.020 +NUI plan-15 H47 0.020 +NUI plan-15 N60 0.020 +NUI plan-16 C02 0.020 +NUI plan-16 C05 0.020 +NUI plan-16 H52 0.020 +NUI plan-16 N68 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +NUI ring-1 C04 NO +NUI ring-1 C05 NO +NUI ring-1 C06 NO +NUI ring-1 S07 NO +NUI ring-1 C08 NO +NUI ring-2 C02 NO +NUI ring-2 N03 NO +NUI ring-2 C04 NO +NUI ring-2 C05 NO +NUI ring-2 N68 NO +NUI ring-3 C20 YES +NUI ring-3 C21 YES +NUI ring-3 C22 YES +NUI ring-3 C30 YES +NUI ring-3 C31 YES +NUI ring-3 C32 YES +NUI ring-4 C37 YES +NUI ring-4 C38 YES +NUI ring-4 C39 YES +NUI ring-4 C40 YES +NUI ring-4 C41 YES +NUI ring-4 C62 YES +NUI ring-5 C53 NO +NUI ring-5 S54 NO +NUI ring-5 C55 NO +NUI ring-5 C56 NO +NUI ring-5 C61 NO +NUI ring-6 C56 NO +NUI ring-6 N57 NO +NUI ring-6 C58 NO +NUI ring-6 N60 NO +NUI ring-6 C61 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NUI acedrg 311 'dictionary generator' +NUI 'acedrg_database' 12 'data source' +NUI rdkit 2019.09.1 'Chemoinformatics tool' +NUI servalcat 0.4.93 'optimization tool' +NUI metalCoord 0.1.63 'metal coordination analysis' diff --git a/n/NWS.cif b/n/NWS.cif new file mode 100644 index 000000000..18b48d8d7 --- /dev/null +++ b/n/NWS.cif @@ -0,0 +1,599 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +NWS NWS Moco-AMP NON-POLYMER 73 49 . + +data_comp_NWS +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +NWS MO1 MO1 MO MO 6.00 8.716 35.810 -26.605 +NWS C1 C1 C CH1 0 3.408 44.703 -28.527 +NWS C2 C2 C CR6 0 12.068 37.498 -35.241 +NWS C3 C3 C CH1 0 3.376 45.119 -29.999 +NWS C4 C4 C CH1 0 3.838 43.838 -30.715 +NWS C5 C5 C CR6 0 12.380 36.145 -33.263 +NWS C6 C6 C CH1 0 4.745 43.136 -29.685 +NWS C7 C7 C CR66 0 11.151 36.726 -32.779 +NWS C8 C8 C CH2 0 6.237 43.179 -29.950 +NWS C9 C9 C CH1 0 9.297 36.796 -31.101 +NWS C10 C10 C CH1 0 8.824 38.113 -31.791 +NWS C11 C11 C CR66 0 10.472 37.663 -33.583 +NWS C12 C12 C CR6 0 2.790 48.015 -24.989 +NWS C13 C13 C CR56 0 3.469 47.316 -26.005 +NWS C14 C14 C CR15 0 4.817 46.516 -27.440 +NWS C15 C15 C CR56 0 2.782 46.309 -26.657 +NWS C16 C16 C CR16 0 0.974 46.649 -25.440 +NWS C17 C17 C CH2 0 9.986 40.438 -29.136 +NWS C18 C18 C CH1 0 8.989 39.383 -29.636 +NWS C19 C19 C CR6 0 9.019 38.046 -28.911 +NWS C20 C20 C CR6 0 9.233 36.883 -29.571 +NWS N1 N1 N NRD6 0 10.935 38.048 -34.798 +NWS N2 N2 N NH2 0 12.538 37.853 -36.435 +NWS N3 N3 N NR16 0 12.779 36.578 -34.523 +NWS N4 N4 N NR16 0 10.631 36.383 -31.541 +NWS N5 N5 N NR16 0 9.324 38.255 -33.153 +NWS N6 N6 N NH2 0 3.333 49.005 -24.281 +NWS N7 N7 N NRD5 0 4.755 47.439 -26.511 +NWS N8 N8 N NR5 0 3.657 45.798 -27.587 +NWS N9 N9 N NRD6 0 1.516 45.926 -26.415 +NWS N10 N10 N NRD6 0 1.513 47.644 -24.727 +NWS O1 O1 O OH1 0 2.069 45.540 -30.336 +NWS O2 O2 O OH1 0 2.736 43.009 -31.074 +NWS O3 O3 O O 0 13.054 35.312 -32.665 +NWS O4 O4 O O2 0 4.474 43.769 -28.414 +NWS O5 O5 O O2 0 6.734 44.542 -29.815 +NWS O6 O6 O O2 0 8.919 44.094 -28.711 +NWS O7 O7 O O 0 8.569 46.249 -29.929 +NWS O8 O8 O OP -1 8.802 44.072 -31.220 +NWS O9 O9 O O 0 11.256 43.366 -29.310 +NWS O10 O10 O OP -1 10.231 42.753 -27.040 +NWS O11 O11 O O2 0 9.359 41.739 -29.172 +NWS O12 O12 O O2 0 9.259 39.266 -31.048 +NWS O13 O13 O O -1 8.770 34.188 -26.236 +NWS O14 O14 O O -1 8.298 36.213 -25.047 +NWS O15 O15 O O -1 7.145 35.712 -27.148 +NWS P1 P1 P P 0 8.303 44.791 -30.018 +NWS P2 P2 P P 0 10.069 43.002 -28.496 +NWS S1 S1 S S1 -1 8.742 37.980 -27.252 +NWS S2 S2 S S1 -1 9.379 35.439 -28.735 +NWS H1 H1 H H 0 2.531 44.245 -28.290 +NWS H2 H2 H H 0 4.026 45.850 -30.157 +NWS H3 H3 H H 0 4.346 44.078 -31.533 +NWS H4 H4 H H 0 4.477 42.184 -29.629 +NWS H6 H6 H H 0 6.422 42.842 -30.864 +NWS H5 H5 H H 0 6.701 42.590 -29.302 +NWS H7 H7 H H 0 8.657 36.094 -31.379 +NWS H8 H8 H H 0 7.835 38.114 -31.831 +NWS H9 H9 H H 0 5.584 46.363 -27.965 +NWS H10 H10 H H 0 0.081 46.429 -25.220 +NWS H11 H11 H H 0 10.786 40.432 -29.707 +NWS H12 H12 H H 0 10.267 40.226 -28.221 +NWS H13 H13 H H 0 8.070 39.742 -29.516 +NWS H16 H16 H H 0 12.105 38.442 -36.921 +NWS H17 H17 H H 0 13.281 37.502 -36.745 +NWS H18 H18 H H 0 13.521 36.248 -34.864 +NWS H19 H19 H H 0 11.126 35.899 -31.013 +NWS H20 H20 H H 0 8.864 38.744 -33.729 +NWS H21 H21 H H 0 2.866 49.412 -23.654 +NWS H22 H22 H H 0 4.163 49.254 -24.439 +NWS H23 H23 H H 0 2.058 45.873 -31.109 +NWS H24 H24 H H 0 2.982 42.389 -31.588 +NWS H14 H14 H H 0 8.089 33.921 -25.772 +NWS H15 H15 H H 0 6.564 35.560 -26.524 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NWS C1 C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +NWS C2 C[6a](N[6a]C[6,6a])(N[6a]C[6a]H)(NHH){1|C<3>,1|N<3>,1|O<1>} +NWS C3 C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +NWS C4 C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +NWS C5 C[6a](C[6,6a]C[6,6a]N[6])(N[6a]C[6a]H)(O){1|C<4>,1|H<1>,1|N<2>,2|N<3>} +NWS C6 C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +NWS C7 C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]O)(N[6]C[6,6]H){1|C<4>,2|C<3>,3|H<1>} +NWS C8 C(C[5]C[5]O[5]H)(OP)(H)2 +NWS C9 C[6,6](C[6,6]N[6]O[6]H)(N[6]C[6,6a]H)(C[6]C[6]S)(H){1|C<4>,1|H<1>,1|S<1>,2|C<3>} +NWS C10 C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a]H)(O[6]C[6])(H){1|C<4>,1|N<2>,1|S<1>,2|C<3>,2|H<1>} +NWS C11 C[6,6a](C[6,6a]C[6a]N[6])(N[6]C[6,6]H)(N[6a]C[6a]){1|C<4>,1|O<1>,1|O<2>,2|H<1>,2|N<3>} +NWS C12 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +NWS C13 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +NWS C14 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +NWS C15 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +NWS C16 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +NWS C17 C(C[6]C[6]O[6]H)(OP)(H)2 +NWS C18 C[6](O[6]C[6,6])(C[6]C[6]S)(CHHO)(H){1|C<4>,1|H<1>,1|N<3>,1|S<1>} +NWS C19 C[6](C[6]C[6,6]S)(C[6]O[6]CH)(S){1|C<4>,1|H<1>,1|N<3>} +NWS C20 C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]S)(S){1|C<3>,1|C<4>,1|N<3>,1|O<2>,3|H<1>} +NWS N1 N[6a](C[6,6a]C[6,6a]N[6])(C[6a]N[6a]N){1|C<3>,1|C<4>,1|N<3>,2|H<1>} +NWS N2 N(C[6a]N[6a]2)(H)2 +NWS N3 N[6a](C[6a]C[6,6a]O)(C[6a]N[6a]N)(H){1|C<3>,1|N<3>} +NWS N4 N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(H){1|C<3>,1|H<1>,1|N<2>,1|O<1>,1|O<2>,1|S<1>,2|N<3>} +NWS N5 N[6](C[6,6a]C[6,6a]N[6a])(C[6,6]C[6,6]O[6]H)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>} +NWS N6 N(C[6a]C[5a,6a]N[6a])(H)2 +NWS N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +NWS N8 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +NWS N9 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +NWS N10 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +NWS O1 O(C[5]C[5]2H)(H) +NWS O2 O(C[5]C[5]2H)(H) +NWS O3 O(C[6a]C[6,6a]N[6a]) +NWS O4 O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +NWS O5 O(CC[5]HH)(PO3) +NWS O6 O(PO3)2 +NWS O7 O(PO3) +NWS O8 O(PO3) +NWS O9 O(PO3) +NWS O10 O(PO3) +NWS O11 O(CC[6]HH)(PO3) +NWS O12 O[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]CH){1|N<3>,1|S<1>,2|C<3>,2|H<1>} +NWS O13 O(H) +NWS O14 O +NWS O15 O(H) +NWS P1 P(OC)(OP)(O)2 +NWS P2 P(OC)(OP)(O)2 +NWS S1 S(C[6]C[6]2) +NWS S2 S(C[6]C[6,6]C[6]) +NWS H1 H(C[5]N[5a]C[5]O[5]) +NWS H2 H(C[5]C[5]2O) +NWS H3 H(C[5]C[5]2O) +NWS H4 H(C[5]C[5]O[5]C) +NWS H6 H(CC[5]HO) +NWS H5 H(CC[5]HO) +NWS H7 H(C[6,6]C[6,6]C[6]N[6]) +NWS H8 H(C[6,6]C[6,6]N[6]O[6]) +NWS H9 H(C[5a]N[5a]2) +NWS H10 H(C[6a]N[6a]2) +NWS H11 H(CC[6]HO) +NWS H12 H(CC[6]HO) +NWS H13 H(C[6]C[6]O[6]C) +NWS H16 H(NC[6a]H) +NWS H17 H(NC[6a]H) +NWS H18 H(N[6a]C[6a]2) +NWS H19 H(N[6]C[6,6a]C[6,6]) +NWS H20 H(N[6]C[6,6a]C[6,6]) +NWS H21 H(NC[6a]H) +NWS H22 H(NC[6a]H) +NWS H23 H(OC[5]) +NWS H24 H(OC[5]) +NWS H14 H(O) +NWS H15 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +NWS O13 MO1 SINGLE n 1.66 0.02 1.66 0.02 +NWS O14 MO1 SINGLE n 1.66 0.02 1.66 0.02 +NWS O15 MO1 SINGLE n 1.66 0.02 1.66 0.02 +NWS S1 MO1 SINGLE n 2.37 0.1 2.37 0.1 +NWS MO1 S2 SINGLE n 2.37 0.1 2.37 0.1 +NWS C1 C3 SINGLE n 1.528 0.0100 1.528 0.0100 +NWS C1 N8 SINGLE n 1.462 0.0102 1.462 0.0102 +NWS C1 O4 SINGLE n 1.423 0.0100 1.423 0.0100 +NWS C2 N1 DOUBLE y 1.333 0.0117 1.333 0.0117 +NWS C2 N2 SINGLE n 1.326 0.0123 1.326 0.0123 +NWS C2 N3 SINGLE y 1.364 0.0100 1.364 0.0100 +NWS C3 C4 SINGLE n 1.532 0.0103 1.532 0.0103 +NWS C3 O1 SINGLE n 1.412 0.0100 1.412 0.0100 +NWS C4 C6 SINGLE n 1.532 0.0100 1.532 0.0100 +NWS C4 O2 SINGLE n 1.422 0.0100 1.422 0.0100 +NWS C5 C7 SINGLE y 1.447 0.0200 1.447 0.0200 +NWS C5 N3 SINGLE y 1.391 0.0100 1.391 0.0100 +NWS C5 O3 DOUBLE n 1.227 0.0196 1.227 0.0196 +NWS C6 C8 SINGLE n 1.509 0.0100 1.509 0.0100 +NWS C6 O4 SINGLE n 1.444 0.0100 1.444 0.0100 +NWS C7 C11 DOUBLE y 1.409 0.0193 1.409 0.0193 +NWS C7 N4 SINGLE n 1.374 0.0200 1.374 0.0200 +NWS C8 O5 SINGLE n 1.445 0.0200 1.445 0.0200 +NWS C9 C10 SINGLE n 1.539 0.0166 1.539 0.0166 +NWS C9 C20 SINGLE n 1.508 0.0200 1.508 0.0200 +NWS C9 N4 SINGLE n 1.458 0.0103 1.458 0.0103 +NWS C10 N5 SINGLE n 1.443 0.0170 1.443 0.0170 +NWS C10 O12 SINGLE n 1.435 0.0100 1.435 0.0100 +NWS C11 N1 SINGLE y 1.355 0.0100 1.355 0.0100 +NWS C11 N5 SINGLE n 1.357 0.0100 1.357 0.0100 +NWS C12 C13 DOUBLE y 1.407 0.0100 1.407 0.0100 +NWS C12 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +NWS C12 N10 SINGLE y 1.355 0.0106 1.355 0.0106 +NWS C13 C15 SINGLE y 1.382 0.0100 1.382 0.0100 +NWS C13 N7 SINGLE y 1.388 0.0100 1.388 0.0100 +NWS C14 N7 DOUBLE y 1.311 0.0100 1.311 0.0100 +NWS C14 N8 SINGLE y 1.371 0.0100 1.371 0.0100 +NWS C15 N8 SINGLE y 1.374 0.0101 1.374 0.0101 +NWS C15 N9 DOUBLE y 1.344 0.0100 1.344 0.0100 +NWS C16 N9 SINGLE y 1.329 0.0100 1.329 0.0100 +NWS C16 N10 DOUBLE y 1.338 0.0100 1.338 0.0100 +NWS C17 C18 SINGLE n 1.520 0.0171 1.520 0.0171 +NWS C17 O11 SINGLE n 1.442 0.0200 1.442 0.0200 +NWS C18 C19 SINGLE n 1.513 0.0100 1.513 0.0100 +NWS C18 O12 SINGLE n 1.434 0.0121 1.434 0.0121 +NWS C19 C20 DOUBLE n 1.324 0.0200 1.324 0.0200 +NWS C19 S1 SINGLE n 1.672 0.0199 1.672 0.0199 +NWS C20 S2 SINGLE n 1.672 0.0199 1.672 0.0199 +NWS O5 P1 SINGLE n 1.598 0.0100 1.598 0.0100 +NWS O6 P1 SINGLE n 1.600 0.0185 1.600 0.0185 +NWS O6 P2 SINGLE n 1.600 0.0185 1.600 0.0185 +NWS O7 P1 DOUBLE n 1.485 0.0100 1.485 0.0100 +NWS O8 P1 SINGLE n 1.485 0.0100 1.485 0.0100 +NWS O9 P2 DOUBLE n 1.485 0.0100 1.485 0.0100 +NWS O10 P2 SINGLE n 1.485 0.0100 1.485 0.0100 +NWS O11 P2 SINGLE n 1.599 0.0103 1.599 0.0103 +NWS C1 H1 SINGLE n 1.092 0.0100 1.016 0.0200 +NWS C3 H2 SINGLE n 1.092 0.0100 0.991 0.0200 +NWS C4 H3 SINGLE n 1.092 0.0100 0.991 0.0200 +NWS C6 H4 SINGLE n 1.092 0.0100 0.990 0.0200 +NWS C8 H6 SINGLE n 1.092 0.0100 0.991 0.0200 +NWS C8 H5 SINGLE n 1.092 0.0100 0.991 0.0200 +NWS C9 H7 SINGLE n 1.092 0.0100 0.991 0.0141 +NWS C10 H8 SINGLE n 1.092 0.0100 0.989 0.0184 +NWS C14 H9 SINGLE n 1.085 0.0150 0.942 0.0168 +NWS C16 H10 SINGLE n 1.085 0.0150 0.946 0.0200 +NWS C17 H11 SINGLE n 1.092 0.0100 0.982 0.0167 +NWS C17 H12 SINGLE n 1.092 0.0100 0.982 0.0167 +NWS C18 H13 SINGLE n 1.092 0.0100 0.994 0.0111 +NWS N2 H16 SINGLE n 1.013 0.0120 0.877 0.0200 +NWS N2 H17 SINGLE n 1.013 0.0120 0.877 0.0200 +NWS N3 H18 SINGLE n 1.013 0.0120 0.880 0.0100 +NWS N4 H19 SINGLE n 1.013 0.0120 0.870 0.0100 +NWS N5 H20 SINGLE n 1.013 0.0120 0.883 0.0200 +NWS N6 H21 SINGLE n 1.013 0.0120 0.880 0.0200 +NWS N6 H22 SINGLE n 1.013 0.0120 0.880 0.0200 +NWS O1 H23 SINGLE n 0.972 0.0180 0.839 0.0200 +NWS O2 H24 SINGLE n 0.972 0.0180 0.839 0.0200 +NWS O13 H14 SINGLE n 0.972 0.0180 0.866 0.0200 +NWS O15 H15 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +NWS MO1 O13 H14 109.47 5.0 +NWS MO1 O15 H15 109.47 5.0 +NWS MO1 S1 C19 109.47 5.0 +NWS MO1 S2 C20 109.47 5.0 +NWS C3 C1 N8 113.380 2.77 +NWS C3 C1 O4 106.114 1.65 +NWS C3 C1 H1 109.222 1.50 +NWS N8 C1 O4 108.577 1.50 +NWS N8 C1 H1 109.411 1.50 +NWS O4 C1 H1 109.833 2.53 +NWS N1 C2 N2 119.589 1.50 +NWS N1 C2 N3 122.858 1.50 +NWS N2 C2 N3 117.553 1.50 +NWS C1 C3 C4 101.406 1.50 +NWS C1 C3 O1 110.814 3.00 +NWS C1 C3 H2 110.342 1.91 +NWS C4 C3 O1 112.677 3.00 +NWS C4 C3 H2 110.788 1.91 +NWS O1 C3 H2 110.904 1.50 +NWS C3 C4 C6 102.593 1.50 +NWS C3 C4 O2 111.671 3.00 +NWS C3 C4 H3 110.454 1.85 +NWS C6 C4 O2 110.713 3.00 +NWS C6 C4 H3 110.577 3.00 +NWS O2 C4 H3 110.541 2.08 +NWS C7 C5 N3 115.585 3.00 +NWS C7 C5 O3 125.190 1.50 +NWS N3 C5 O3 119.225 2.84 +NWS C4 C6 C8 115.288 1.50 +NWS C4 C6 O4 105.318 1.50 +NWS C4 C6 H4 109.322 2.54 +NWS C8 C6 O4 109.154 1.50 +NWS C8 C6 H4 108.351 1.59 +NWS O4 C6 H4 109.120 1.50 +NWS C5 C7 C11 119.452 1.50 +NWS C5 C7 N4 120.469 2.04 +NWS C11 C7 N4 120.079 3.00 +NWS C6 C8 O5 109.454 1.61 +NWS C6 C8 H6 109.589 1.50 +NWS C6 C8 H5 109.589 1.50 +NWS O5 C8 H6 109.882 1.50 +NWS O5 C8 H5 109.882 1.50 +NWS H6 C8 H5 108.471 1.50 +NWS C10 C9 C20 109.988 3.00 +NWS C10 C9 N4 109.290 3.00 +NWS C10 C9 H7 107.403 2.37 +NWS C20 C9 N4 110.830 2.93 +NWS C20 C9 H7 108.812 2.80 +NWS N4 C9 H7 108.197 1.50 +NWS C9 C10 N5 109.290 3.00 +NWS C9 C10 O12 109.978 2.58 +NWS C9 C10 H8 109.192 1.50 +NWS N5 C10 O12 110.427 3.00 +NWS N5 C10 H8 108.160 1.50 +NWS O12 C10 H8 108.977 1.50 +NWS C7 C11 N1 122.549 1.50 +NWS C7 C11 N5 121.298 1.50 +NWS N1 C11 N5 116.153 1.66 +NWS C13 C12 N6 123.773 1.50 +NWS C13 C12 N10 117.375 1.50 +NWS N6 C12 N10 118.852 1.50 +NWS C12 C13 C15 117.356 1.50 +NWS C12 C13 N7 131.998 1.50 +NWS C15 C13 N7 110.646 1.50 +NWS N7 C14 N8 113.692 1.50 +NWS N7 C14 H9 123.359 1.50 +NWS N8 C14 H9 122.949 1.50 +NWS C13 C15 N8 105.797 1.50 +NWS C13 C15 N9 126.355 1.50 +NWS N8 C15 N9 127.848 1.50 +NWS N9 C16 N10 129.210 1.50 +NWS N9 C16 H10 115.427 1.50 +NWS N10 C16 H10 115.363 1.50 +NWS C18 C17 O11 110.226 3.00 +NWS C18 C17 H11 109.325 1.50 +NWS C18 C17 H12 109.325 1.50 +NWS O11 C17 H11 110.257 1.50 +NWS O11 C17 H12 110.257 1.50 +NWS H11 C17 H12 108.245 1.50 +NWS C17 C18 C19 109.982 3.00 +NWS C17 C18 O12 107.470 3.00 +NWS C17 C18 H13 107.605 3.00 +NWS C19 C18 O12 110.824 3.00 +NWS C19 C18 H13 106.671 3.00 +NWS O12 C18 H13 108.723 2.29 +NWS C18 C19 C20 120.739 1.50 +NWS C18 C19 S1 118.907 3.00 +NWS C20 C19 S1 120.354 3.00 +NWS C9 C20 C19 120.677 1.50 +NWS C9 C20 S2 118.938 3.00 +NWS C19 C20 S2 120.385 3.00 +NWS C2 N1 C11 117.305 1.50 +NWS C2 N2 H16 120.016 1.50 +NWS C2 N2 H17 120.016 1.50 +NWS H16 N2 H17 119.969 3.00 +NWS C2 N3 C5 122.251 1.50 +NWS C2 N3 H18 118.992 1.50 +NWS C5 N3 H18 118.757 1.50 +NWS C7 N4 C9 120.174 3.00 +NWS C7 N4 H19 119.816 3.00 +NWS C9 N4 H19 120.010 1.50 +NWS C10 N5 C11 121.564 1.50 +NWS C10 N5 H20 120.035 2.02 +NWS C11 N5 H20 118.401 1.50 +NWS C12 N6 H21 119.818 3.00 +NWS C12 N6 H22 119.818 3.00 +NWS H21 N6 H22 120.363 3.00 +NWS C13 N7 C14 103.906 1.50 +NWS C1 N8 C14 127.072 3.00 +NWS C1 N8 C15 126.969 2.94 +NWS C14 N8 C15 105.958 1.50 +NWS C15 N9 C16 111.101 1.50 +NWS C12 N10 C16 118.603 1.50 +NWS C3 O1 H23 109.217 3.00 +NWS C4 O2 H24 109.389 3.00 +NWS C1 O4 C6 109.502 2.85 +NWS C8 O5 P1 116.362 1.50 +NWS P1 O6 P2 133.108 3.00 +NWS C17 O11 P2 118.610 3.00 +NWS C10 O12 C18 112.920 3.00 +NWS O5 P1 O6 100.137 3.00 +NWS O5 P1 O7 109.340 2.31 +NWS O5 P1 O8 109.340 2.31 +NWS O6 P1 O7 109.053 3.00 +NWS O6 P1 O8 109.053 3.00 +NWS O7 P1 O8 118.805 3.00 +NWS O6 P2 O9 109.053 3.00 +NWS O6 P2 O10 109.053 3.00 +NWS O6 P2 O11 100.192 3.00 +NWS O9 P2 O10 118.805 3.00 +NWS O9 P2 O11 108.008 3.00 +NWS O10 P2 O11 108.008 3.00 +NWS O13 MO1 O15 90.0 5.0 +NWS O13 MO1 S1 180.0 5.0 +NWS O13 MO1 S2 90.0 5.0 +NWS O13 MO1 O14 90.0 5.0 +NWS O15 MO1 S1 90.0 5.0 +NWS O15 MO1 S2 90.0 5.0 +NWS O15 MO1 O14 90.0 5.0 +NWS S1 MO1 S2 90.0 5.0 +NWS S1 MO1 O14 90.0 5.0 +NWS S2 MO1 O14 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +NWS sp3_sp3_1 N8 C1 C3 O1 60.000 10.0 3 +NWS sp2_sp3_1 C14 N8 C1 C3 150.000 20.0 6 +NWS sp3_sp3_2 C3 C1 O4 C6 180.000 10.0 3 +NWS const_0 C7 C11 N1 C2 0.000 0.0 1 +NWS sp2_sp2_1 C7 C11 N5 C10 0.000 5.0 1 +NWS const_1 N6 C12 C13 C15 180.000 0.0 1 +NWS sp2_sp2_2 C13 C12 N6 H21 180.000 5.0 2 +NWS const_2 N6 C12 N10 C16 180.000 0.0 1 +NWS const_3 C12 C13 C15 N8 180.000 0.0 1 +NWS const_4 C12 C13 N7 C14 180.000 0.0 1 +NWS const_5 N8 C14 N7 C13 0.000 0.0 1 +NWS const_6 N7 C14 N8 C1 180.000 0.0 1 +NWS const_7 C13 C15 N8 C1 180.000 0.0 1 +NWS const_8 C13 C15 N9 C16 0.000 0.0 1 +NWS const_9 N10 C16 N9 C15 0.000 0.0 1 +NWS const_10 N9 C16 N10 C12 0.000 0.0 1 +NWS sp3_sp3_3 O11 C17 C18 C19 180.000 10.0 3 +NWS sp3_sp3_4 C18 C17 O11 P2 180.000 10.0 3 +NWS sp2_sp3_2 S1 C19 C18 C17 -60.000 20.0 6 +NWS sp3_sp3_5 C17 C18 O12 C10 -60.000 10.0 3 +NWS sp2_sp2_3 S1 C19 C20 S2 0.000 5.0 1 +NWS const_11 N2 C2 N1 C11 180.000 0.0 1 +NWS sp2_sp2_4 N1 C2 N2 H16 0.000 5.0 2 +NWS const_12 N2 C2 N3 C5 180.000 0.0 1 +NWS sp3_sp3_6 O1 C3 C4 O2 -60.000 10.0 3 +NWS sp3_sp3_7 C1 C3 O1 H23 180.000 10.0 3 +NWS sp3_sp3_8 C8 O5 P1 O6 180.000 10.0 3 +NWS sp3_sp3_9 P2 O6 P1 O5 -60.000 10.0 3 +NWS sp3_sp3_10 P1 O6 P2 O9 60.000 10.0 3 +NWS sp3_sp3_11 C3 C4 O2 H24 180.000 10.0 3 +NWS sp3_sp3_12 O2 C4 C6 C8 60.000 10.0 3 +NWS sp3_sp3_13 C17 O11 P2 O6 180.000 10.0 3 +NWS const_13 O3 C5 N3 C2 180.000 0.0 1 +NWS const_14 O3 C5 C7 C11 180.000 0.0 1 +NWS sp3_sp3_14 C8 C6 O4 C1 180.000 10.0 3 +NWS sp3_sp3_15 C4 C6 C8 O5 180.000 10.0 3 +NWS const_15 N1 C11 C7 C5 0.000 0.0 1 +NWS sp2_sp2_5 C5 C7 N4 C9 180.000 5.0 1 +NWS sp3_sp3_16 C6 C8 O5 P1 180.000 10.0 3 +NWS sp2_sp3_3 S2 C20 C9 C10 180.000 20.0 6 +NWS sp2_sp3_4 C7 N4 C9 C10 0.000 20.0 6 +NWS sp3_sp3_17 N5 C10 C9 C20 60.000 10.0 3 +NWS sp2_sp3_5 C11 N5 C10 C9 0.000 20.0 6 +NWS sp3_sp3_18 C9 C10 O12 C18 -60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +NWS chir_1 C1 O4 N8 C3 negative +NWS chir_2 C3 O1 C1 C4 negative +NWS chir_3 C4 O2 C6 C3 positive +NWS chir_4 C6 O4 C4 C8 negative +NWS chir_5 C9 N4 C20 C10 negative +NWS chir_6 C10 O12 N5 C9 negative +NWS chir_7 C18 O12 C19 C17 negative +NWS chir_8 P1 O6 O5 O8 both +NWS chir_9 P2 O6 O11 O10 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +NWS plan-1 C11 0.020 +NWS plan-1 C2 0.020 +NWS plan-1 C5 0.020 +NWS plan-1 C7 0.020 +NWS plan-1 H18 0.020 +NWS plan-1 N1 0.020 +NWS plan-1 N2 0.020 +NWS plan-1 N3 0.020 +NWS plan-1 N4 0.020 +NWS plan-1 N5 0.020 +NWS plan-1 O3 0.020 +NWS plan-2 C12 0.020 +NWS plan-2 C13 0.020 +NWS plan-2 C15 0.020 +NWS plan-2 C16 0.020 +NWS plan-2 H10 0.020 +NWS plan-2 N10 0.020 +NWS plan-2 N6 0.020 +NWS plan-2 N7 0.020 +NWS plan-2 N8 0.020 +NWS plan-2 N9 0.020 +NWS plan-3 C1 0.020 +NWS plan-3 C12 0.020 +NWS plan-3 C13 0.020 +NWS plan-3 C14 0.020 +NWS plan-3 C15 0.020 +NWS plan-3 H9 0.020 +NWS plan-3 N7 0.020 +NWS plan-3 N8 0.020 +NWS plan-3 N9 0.020 +NWS plan-4 C18 0.020 +NWS plan-4 C19 0.020 +NWS plan-4 C20 0.020 +NWS plan-4 S1 0.020 +NWS plan-5 C19 0.020 +NWS plan-5 C20 0.020 +NWS plan-5 C9 0.020 +NWS plan-5 S2 0.020 +NWS plan-6 C2 0.020 +NWS plan-6 H16 0.020 +NWS plan-6 H17 0.020 +NWS plan-6 N2 0.020 +NWS plan-7 C7 0.020 +NWS plan-7 C9 0.020 +NWS plan-7 H19 0.020 +NWS plan-7 N4 0.020 +NWS plan-8 C10 0.020 +NWS plan-8 C11 0.020 +NWS plan-8 H20 0.020 +NWS plan-8 N5 0.020 +NWS plan-9 C12 0.020 +NWS plan-9 H21 0.020 +NWS plan-9 H22 0.020 +NWS plan-9 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +NWS ring-1 C1 NO +NWS ring-1 C3 NO +NWS ring-1 C4 NO +NWS ring-1 C6 NO +NWS ring-1 O4 NO +NWS ring-2 C2 YES +NWS ring-2 C5 YES +NWS ring-2 C7 YES +NWS ring-2 C11 YES +NWS ring-2 N1 YES +NWS ring-2 N3 YES +NWS ring-3 C7 NO +NWS ring-3 C9 NO +NWS ring-3 C10 NO +NWS ring-3 C11 NO +NWS ring-3 N4 NO +NWS ring-3 N5 NO +NWS ring-4 C12 YES +NWS ring-4 C13 YES +NWS ring-4 C15 YES +NWS ring-4 C16 YES +NWS ring-4 N9 YES +NWS ring-4 N10 YES +NWS ring-5 C13 YES +NWS ring-5 C14 YES +NWS ring-5 C15 YES +NWS ring-5 N7 YES +NWS ring-5 N8 YES +NWS ring-6 C9 NO +NWS ring-6 C10 NO +NWS ring-6 C18 NO +NWS ring-6 C19 NO +NWS ring-6 C20 NO +NWS ring-6 O12 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NWS acedrg 311 'dictionary generator' +NWS 'acedrg_database' 12 'data source' +NWS rdkit 2019.09.1 'Chemoinformatics tool' +NWS servalcat 0.4.93 'optimization tool' +NWS metalCoord 0.1.63 'metal coordination analysis' diff --git a/n/NXC.cif b/n/NXC.cif index 0a2876d92..837b6c343 100644 --- a/n/NXC.cif +++ b/n/NXC.cif @@ -7,85 +7,86 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NXC NXC '"(2,6-bis[(dimethylamino-kappaN)meth' NON-POLYMER 67 34 . +NXC NXC . NON-POLYMER 66 33 . data_comp_NXC loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NXC O5 O O -1.000 7.177 12.680 40.771 -NXC N3 N N 1.000 7.177 14.040 40.771 -NXC O4 O O 0.000 8.491 14.392 40.771 -NXC C22 C CR6 0.000 5.904 14.775 40.771 -NXC C23 C CR16 0.000 5.904 16.315 40.771 -NXC H33 H H 0.000 6.842 16.857 40.771 -NXC C19 C CR16 0.000 4.570 17.085 40.771 -NXC H30 H H 0.000 4.570 18.168 40.771 -NXC C21 C CR16 0.000 4.570 14.005 40.771 -NXC H32 H H 0.000 4.570 12.922 40.771 -NXC C20 C CR16 0.000 3.237 14.775 40.771 -NXC H31 H H 0.000 2.299 14.234 40.771 -NXC C18 C CR6 0.000 3.237 16.315 40.771 -NXC O3 O O2 0.000 1.998 17.030 40.771 -NXC P P P 0.000 0.337 16.585 40.771 -NXC O2 O O 0.000 -0.790 16.652 39.574 -NXC O1 O O2 0.000 -0.021 15.326 41.949 -NXC C16 C CH2 0.000 0.816 14.979 43.003 -NXC H16 H H 0.000 1.371 15.842 43.378 -NXC H16A H H 0.000 1.518 14.193 42.718 -NXC C17 C CH3 0.000 -0.107 14.465 44.081 -NXC H17B H H 0.000 -0.786 15.229 44.356 -NXC H17A H H 0.000 -0.644 13.629 43.716 -NXC H17 H H 0.000 0.463 14.178 44.925 -NXC C15 C CH2 0.000 0.873 18.189 41.396 -NXC H15 H H 0.000 1.104 18.831 40.544 -NXC H15A H H 0.000 1.774 18.042 41.995 -NXC C14 C CH2 0.000 -0.203 18.843 42.249 -NXC H14 H H 0.000 -0.579 18.155 43.010 -NXC H14A H H 0.000 -1.035 19.196 41.636 -NXC C13 C CH2 0.000 0.467 20.021 42.919 -NXC H13 H H 0.000 1.047 20.520 42.140 -NXC H13A H H 0.000 1.146 19.598 43.662 -NXC C4 C CR6 0.000 -0.458 21.029 43.589 -NXC C5 C CR16 0.000 -1.169 20.486 44.655 -NXC H5 H H 0.000 -1.054 19.444 44.928 -NXC C6 C CR6 0.000 -2.031 21.319 45.359 -NXC C3 C CR16 0.000 -0.505 22.347 43.143 -NXC H3 H H 0.000 0.109 22.651 42.304 -NXC C2 C CR6 0.000 -1.332 23.276 43.764 -NXC C1 C CR6 0.000 -2.112 22.728 44.901 -NXC C7 C CH2 0.000 -1.641 24.742 43.564 -NXC H7 H H 0.000 -2.020 24.868 42.548 -NXC H7A H H 0.000 -0.708 25.298 43.675 -NXC N1 N NT 0.000 -2.633 25.248 44.525 -NXC C9 C CH3 0.000 -3.797 25.691 43.747 -NXC H9B H H 0.000 -3.503 26.455 43.076 -NXC H9A H H 0.000 -4.188 24.873 43.201 -NXC H9 H H 0.000 -4.539 26.064 44.404 -NXC C8 C CH3 0.000 -2.083 26.412 45.232 -NXC H8B H H 0.000 -1.204 26.128 45.750 -NXC H8A H H 0.000 -1.850 27.172 44.532 -NXC H8 H H 0.000 -2.798 26.775 45.923 -NXC PT PT PT 0.000 -3.347 23.951 45.922 -NXC CL CL CL 0.000 -4.803 25.432 47.058 -NXC N2 N NT 0.000 -3.674 22.226 46.953 -NXC C11 C CH3 0.000 -5.111 21.924 46.889 -NXC H11B H H 0.000 -5.659 22.719 47.324 -NXC H11A H H 0.000 -5.402 21.806 45.878 -NXC H11 H H 0.000 -5.308 21.029 47.420 -NXC C12 C CH3 0.000 -3.317 22.503 48.350 -NXC H12B H H 0.000 -2.299 22.789 48.404 -NXC H12A H H 0.000 -3.924 23.287 48.720 -NXC H12 H H 0.000 -3.470 21.632 48.933 -NXC C10 C CH2 0.000 -2.930 21.027 46.538 -NXC H10A H H 0.000 -3.648 20.250 46.266 -NXC H10 H H 0.000 -2.327 20.684 47.381 +NXC PT PT PT PT 2.00 -3.255 24.000 45.930 +NXC CL CL CL CL -1 -4.619 25.614 47.092 +NXC C1 C1 C CR6 -1 -2.181 22.716 45.004 +NXC C6 C6 C CR6 0 -2.127 21.433 45.435 +NXC C10 C10 C CH2 0 -2.891 21.159 46.692 +NXC N2 N2 N N30 1 -3.695 22.356 47.105 +NXC C12 C12 C CH3 0 -3.414 22.786 48.489 +NXC C11 C11 C CH3 0 -5.143 22.202 46.858 +NXC C5 C5 C CR16 0 -1.408 20.464 44.748 +NXC C4 C4 C CR6 0 -0.720 20.806 43.580 +NXC C3 C3 C CR16 0 -0.785 22.134 43.147 +NXC C2 C2 C CR6 0 -1.518 23.065 43.875 +NXC C7 C7 C CH2 0 -1.644 24.506 43.491 +NXC N1 N1 N N30 1 -2.566 25.236 44.422 +NXC C9 C9 C CH3 0 -3.809 25.694 43.767 +NXC C8 C8 C CH3 0 -1.901 26.326 45.164 +NXC C13 C13 C CH2 0 0.072 19.765 42.805 +NXC C14 C14 C CH2 0 -0.785 18.872 41.889 +NXC C15 C15 C CH2 0 -0.114 18.299 40.635 +NXC P P P P 0 0.758 16.711 40.808 +NXC O2 O2 O O 0 0.469 15.868 39.611 +NXC O1 O1 O O2 0 0.324 15.943 42.134 +NXC C16 C16 C CH2 0 1.030 15.925 43.411 +NXC C17 C17 C CH3 0 0.417 14.957 44.320 +NXC O3 O3 O O 0 2.324 17.127 40.903 +NXC C18 C18 C CR6 0 3.396 16.259 40.776 +NXC C19 C19 C CR16 0 4.619 16.905 40.806 +NXC C20 C20 C CR16 0 3.330 14.878 40.659 +NXC C21 C21 C CR16 0 4.498 14.145 40.549 +NXC C22 C22 C CR6 0 5.717 14.798 40.569 +NXC C23 C23 C CR16 0 5.787 16.173 40.696 +NXC N3 N3 N NH0 1 6.969 14.010 40.454 +NXC O4 O4 O O 0 8.045 14.596 40.474 +NXC O5 O5 O OC -1 6.899 12.793 40.341 +NXC H10 H10 H H 0 -2.251 20.924 47.396 +NXC H10A H10A H H 0 -3.480 20.388 46.555 +NXC H12 H12 H H 0 -3.988 23.529 48.741 +NXC H12A H12A H H 0 -2.483 23.072 48.559 +NXC H12B H12B H H 0 -3.567 22.044 49.107 +NXC H11 H11 H H 0 -5.298 22.060 45.905 +NXC H11A H11A H H 0 -5.622 23.002 47.138 +NXC H11B H11B H H 0 -5.487 21.434 47.356 +NXC H5 H5 H H 0 -1.389 19.581 45.069 +NXC H3 H3 H H 0 -0.335 22.402 42.366 +NXC H7 H7 H H 0 -1.978 24.563 42.572 +NXC H7A H7A H H 0 -0.754 24.914 43.509 +NXC H9 H9 H H 0 -3.593 26.285 43.018 +NXC H9A H9A H H 0 -4.370 26.176 44.399 +NXC H9B H9B H H 0 -4.304 24.922 43.432 +NXC H8 H8 H H 0 -2.539 26.793 45.731 +NXC H8A H8A H H 0 -1.507 26.965 44.537 +NXC H8B H8B H H 0 -1.195 25.955 45.726 +NXC H13 H13 H H 0 0.547 19.192 43.444 +NXC H13A H13A H H 0 0.751 20.224 42.264 +NXC H14 H14 H H 0 -1.569 19.390 41.606 +NXC H14A H14A H H 0 -1.128 18.127 42.427 +NXC H15 H15 H H 0 0.523 18.958 40.291 +NXC H15A H15A H H 0 -0.804 18.182 39.952 +NXC H16 H16 H H 0 1.001 16.816 43.813 +NXC H16A H16A H H 0 1.966 15.686 43.263 +NXC H17 H17 H H 0 0.899 14.957 45.169 +NXC H17A H17A H H 0 0.457 14.066 43.923 +NXC H17B H17B H H 0 -0.515 15.202 44.477 +NXC H30 H30 H H 0 4.659 17.843 40.890 +NXC H31 H31 H H 0 2.500 14.434 40.643 +NXC H32 H32 H H 0 4.450 13.209 40.462 +NXC H33 H33 H H 0 6.616 16.618 40.710 loop_ _chem_comp_tree.comp_id @@ -93,157 +94,229 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -NXC O5 n/a N3 START -NXC N3 O5 C22 . -NXC O4 N3 . . -NXC C22 N3 C21 . -NXC C23 C22 C19 . -NXC H33 C23 . . -NXC C19 C23 H30 . -NXC H30 C19 . . -NXC C21 C22 C20 . -NXC H32 C21 . . -NXC C20 C21 C18 . -NXC H31 C20 . . -NXC C18 C20 O3 . -NXC O3 C18 P . -NXC P O3 C15 . -NXC O2 P . . -NXC O1 P C16 . -NXC C16 O1 C17 . -NXC H16 C16 . . -NXC H16A C16 . . -NXC C17 C16 H17 . -NXC H17B C17 . . -NXC H17A C17 . . -NXC H17 C17 . . -NXC C15 P C14 . -NXC H15 C15 . . -NXC H15A C15 . . -NXC C14 C15 C13 . -NXC H14 C14 . . -NXC H14A C14 . . -NXC C13 C14 C4 . -NXC H13 C13 . . -NXC H13A C13 . . -NXC C4 C13 C3 . -NXC C5 C4 C6 . -NXC H5 C5 . . -NXC C6 C5 . . -NXC C3 C4 C2 . -NXC H3 C3 . . -NXC C2 C3 C7 . -NXC C1 C2 . . -NXC C7 C2 N1 . -NXC H7 C7 . . -NXC H7A C7 . . -NXC N1 C7 PT . -NXC C9 N1 H9 . -NXC H9B C9 . . -NXC H9A C9 . . -NXC H9 C9 . . -NXC C8 N1 H8 . -NXC H8B C8 . . -NXC H8A C8 . . -NXC H8 C8 . . -NXC PT N1 N2 . -NXC CL PT . . -NXC N2 PT C10 . -NXC C11 N2 H11 . -NXC H11B C11 . . -NXC H11A C11 . . -NXC H11 C11 . . -NXC C12 N2 H12 . -NXC H12B C12 . . -NXC H12A C12 . . -NXC H12 C12 . . -NXC C10 N2 H10 . -NXC H10A C10 . . -NXC H10 C10 . END -NXC PT C1 . ADD -NXC C1 C6 . ADD -NXC C6 C10 . ADD -NXC C18 C19 . ADD +NXC O5 n/a N3 START +NXC N3 O5 C22 . +NXC O4 N3 . . +NXC C22 N3 C21 . +NXC C23 C22 C19 . +NXC H33 C23 . . +NXC C19 C23 H30 . +NXC H30 C19 . . +NXC C21 C22 C20 . +NXC H32 C21 . . +NXC C20 C21 C18 . +NXC H31 C20 . . +NXC C18 C20 O3 . +NXC O3 C18 P . +NXC P O3 C15 . +NXC O2 P . . +NXC O1 P C16 . +NXC C16 O1 C17 . +NXC H16 C16 . . +NXC H16A C16 . . +NXC C17 C16 H17 . +NXC H17B C17 . . +NXC H17A C17 . . +NXC H17 C17 . . +NXC C15 P C14 . +NXC H15 C15 . . +NXC H15A C15 . . +NXC C14 C15 C13 . +NXC H14 C14 . . +NXC H14A C14 . . +NXC C13 C14 C4 . +NXC H13 C13 . . +NXC H13A C13 . . +NXC C4 C13 C3 . +NXC C5 C4 C6 . +NXC H5 C5 . . +NXC C6 C5 . . +NXC C3 C4 C2 . +NXC H3 C3 . . +NXC C2 C3 C7 . +NXC C1 C2 . . +NXC C7 C2 N1 . +NXC H7 C7 . . +NXC H7A C7 . . +NXC N1 C7 PT . +NXC C9 N1 H9 . +NXC H9B C9 . . +NXC H9A C9 . . +NXC H9 C9 . . +NXC C8 N1 H8 . +NXC H8B C8 . . +NXC H8A C8 . . +NXC H8 C8 . . +NXC PT N1 N2 . +NXC CL PT . . +NXC N2 PT C10 . +NXC C11 N2 H11 . +NXC H11B C11 . . +NXC H11A C11 . . +NXC H11 C11 . . +NXC C12 N2 H12 . +NXC H12B C12 . . +NXC H12A C12 . . +NXC H12 C12 . . +NXC C10 N2 H10 . +NXC H10A C10 . . +NXC H10 C10 . END +NXC PT C1 . ADD +NXC C1 C6 . ADD +NXC C6 C10 . ADD +NXC C18 C19 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NXC CL Cl +NXC C1 C[6](C[6]C[6]C)2{1|C<3>,2|H<1>} +NXC C6 C[6](C[6]C[6]H)(C[6]C[6])(CHHN){1|C<3>,2|C<4>} +NXC C10 C(C[6]C[6]2)(NCC)(H)2 +NXC N2 N(CC[6]HH)(CH3)2 +NXC C12 C(NCC)(H)3 +NXC C11 C(NCC)(H)3 +NXC C5 C[6](C[6]C[6]C)2(H){1|C<3>,1|H<1>} +NXC C4 C[6](C[6]C[6]H)2(CCHH){1|C<2>,2|C<4>} +NXC C3 C[6](C[6]C[6]C)2(H){1|C<3>,1|H<1>} +NXC C2 C[6](C[6]C[6]H)(C[6]C[6])(CHHN){1|C<3>,2|C<4>} +NXC C7 C(C[6]C[6]2)(NCC)(H)2 +NXC N1 N(CC[6]HH)(CH3)2 +NXC C9 C(NCC)(H)3 +NXC C8 C(NCC)(H)3 +NXC C13 C(C[6]C[6]2)(CCHH)(H)2 +NXC C14 C(CC[6]HH)(CHHP)(H)2 +NXC C15 C(CCHH)(PO3)(H)2 +NXC P P(OC[6a])(CCHH)(OC)(O) +NXC O2 O(PCOO) +NXC O1 O(CCHH)(PCOO) +NXC C16 C(CH3)(OP)(H)2 +NXC C17 C(CHHO)(H)3 +NXC O3 O(C[6a]C[6a]2)(PCOO) +NXC C18 C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>} +NXC C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +NXC C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +NXC C21 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +NXC C22 C[6a](C[6a]C[6a]H)2(NOO){1|C<3>,2|H<1>} +NXC C23 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +NXC N3 N(C[6a]C[6a]2)(O)2 +NXC O4 O(NC[6a]O) +NXC O5 O(NC[6a]O) +NXC H10 H(CC[6]HN) +NXC H10A H(CC[6]HN) +NXC H12 H(CHHN) +NXC H12A H(CHHN) +NXC H12B H(CHHN) +NXC H11 H(CHHN) +NXC H11A H(CHHN) +NXC H11B H(CHHN) +NXC H5 H(C[6]C[6]2) +NXC H3 H(C[6]C[6]2) +NXC H7 H(CC[6]HN) +NXC H7A H(CC[6]HN) +NXC H9 H(CHHN) +NXC H9A H(CHHN) +NXC H9B H(CHHN) +NXC H8 H(CHHN) +NXC H8A H(CHHN) +NXC H8B H(CHHN) +NXC H13 H(CC[6]CH) +NXC H13A H(CC[6]CH) +NXC H14 H(CCCH) +NXC H14A H(CCCH) +NXC H15 H(CCHP) +NXC H15A H(CCHP) +NXC H16 H(CCHO) +NXC H16A H(CCHO) +NXC H17 H(CCHH) +NXC H17A H(CCHH) +NXC H17B H(CCHH) +NXC H30 H(C[6a]C[6a]2) +NXC H31 H(C[6a]C[6a]2) +NXC H32 H(C[6a]C[6a]2) +NXC H33 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NXC N2 PT single 2.035 0.020 2.035 0.020 -NXC CL PT single 2.425 0.020 2.425 0.020 -NXC C1 C6 double 1.487 0.020 1.487 0.020 -NXC PT C1 single 2.020 0.020 2.020 0.020 -NXC C6 C10 single 1.511 0.020 1.511 0.020 -NXC C10 N2 single 1.469 0.020 1.469 0.020 -NXC H10 C10 single 1.089 0.010 0.989 0.005 -NXC H10A C10 single 1.089 0.010 0.989 0.005 -NXC C12 N2 single 1.469 0.020 1.469 0.020 -NXC H12 C12 single 1.089 0.010 0.989 0.005 -NXC H12A C12 single 1.089 0.010 0.989 0.005 -NXC H12B C12 single 1.089 0.010 0.989 0.005 -NXC C11 N2 single 1.469 0.020 1.469 0.020 -NXC H11 C11 single 1.089 0.010 0.989 0.005 -NXC H11A C11 single 1.089 0.010 0.989 0.005 -NXC H11B C11 single 1.089 0.010 0.989 0.005 -NXC C6 C5 single 1.390 0.020 1.390 0.020 -NXC H5 C5 single 1.082 0.013 0.975 0.010 -NXC C5 C4 double 1.390 0.020 1.390 0.020 -NXC C3 C4 single 1.390 0.020 1.390 0.020 -NXC C2 C3 double 1.390 0.020 1.390 0.020 -NXC H3 C3 single 1.082 0.013 0.975 0.010 -NXC C1 C2 single 1.487 0.020 1.487 0.020 -NXC C7 C2 single 1.511 0.020 1.511 0.020 -NXC N1 C7 single 1.469 0.020 1.469 0.020 -NXC H7 C7 single 1.089 0.010 0.989 0.005 -NXC H7A C7 single 1.089 0.010 0.989 0.005 -NXC C8 N1 single 1.469 0.020 1.469 0.020 -NXC PT N1 single 2.035 0.020 2.035 0.020 -NXC C9 N1 single 1.469 0.020 1.469 0.020 -NXC H9 C9 single 1.089 0.010 0.989 0.005 -NXC H9A C9 single 1.089 0.010 0.989 0.005 -NXC H9B C9 single 1.089 0.010 0.989 0.005 -NXC H8 C8 single 1.089 0.010 0.989 0.005 -NXC H8A C8 single 1.089 0.010 0.989 0.005 -NXC H8B C8 single 1.089 0.010 0.989 0.005 -NXC C4 C13 single 1.511 0.020 1.511 0.020 -NXC H13 C13 single 1.089 0.010 0.989 0.005 -NXC H13A C13 single 1.089 0.010 0.989 0.005 -NXC C13 C14 single 1.524 0.020 1.524 0.020 -NXC H14 C14 single 1.089 0.010 0.989 0.005 -NXC H14A C14 single 1.089 0.010 0.989 0.005 -NXC C14 C15 single 1.524 0.020 1.524 0.020 -NXC H15 C15 single 1.089 0.010 0.989 0.005 -NXC H15A C15 single 1.089 0.010 0.989 0.005 -NXC C15 P single 1.812 0.020 1.812 0.020 -NXC O1 P single 1.610 0.020 1.610 0.020 -NXC O2 P double 1.480 0.020 1.480 0.020 -NXC C16 O1 single 1.426 0.020 1.426 0.020 -NXC C17 C16 single 1.513 0.020 1.513 0.020 -NXC H16 C16 single 1.089 0.010 0.989 0.005 -NXC H16A C16 single 1.089 0.010 0.989 0.005 -NXC H17 C17 single 1.089 0.010 0.989 0.005 -NXC H17A C17 single 1.089 0.010 0.989 0.005 -NXC H17B C17 single 1.089 0.010 0.989 0.005 -NXC P O3 single 1.610 0.020 1.610 0.020 -NXC O3 C18 single 1.370 0.020 1.370 0.020 -NXC C18 C19 double 1.390 0.020 1.390 0.020 -NXC C18 C20 single 1.390 0.020 1.390 0.020 -NXC C20 C21 double 1.390 0.020 1.390 0.020 -NXC C21 C22 single 1.390 0.020 1.390 0.020 -NXC C23 C22 double 1.390 0.020 1.390 0.020 -NXC C19 C23 single 1.390 0.020 1.390 0.020 -NXC C22 N3 single 1.400 0.020 1.400 0.020 -NXC O4 N3 double 1.220 0.020 1.220 0.020 -NXC N3 O5 single 1.400 0.020 1.400 0.020 -NXC H30 C19 single 1.082 0.013 0.975 0.010 -NXC H31 C20 single 1.082 0.013 0.975 0.010 -NXC H32 C21 single 1.082 0.013 0.975 0.010 -NXC H33 C23 single 1.082 0.013 0.975 0.010 +NXC PT N2 SINGLE n 2.03 0.02 2.03 0.02 +NXC PT CL SINGLE n 2.4 0.02 2.4 0.02 +NXC C1 PT SINGLE n 1.92 0.02 1.92 0.02 +NXC N1 PT SINGLE n 2.03 0.02 2.03 0.02 +NXC C1 C6 DOUBLE y 1.385 0.0200 1.385 0.0200 +NXC C6 C10 SINGLE n 1.501 0.0100 1.501 0.0100 +NXC C10 N2 SINGLE n 1.466 0.0160 1.466 0.0160 +NXC N2 C12 SINGLE n 1.451 0.0153 1.451 0.0153 +NXC N2 C11 SINGLE n 1.451 0.0153 1.451 0.0153 +NXC C6 C5 SINGLE y 1.389 0.0200 1.389 0.0200 +NXC C5 C4 DOUBLE y 1.389 0.0179 1.389 0.0179 +NXC C4 C3 SINGLE y 1.389 0.0179 1.389 0.0179 +NXC C3 C2 DOUBLE y 1.389 0.0200 1.389 0.0200 +NXC C1 C2 SINGLE y 1.385 0.0200 1.385 0.0200 +NXC C2 C7 SINGLE n 1.501 0.0100 1.501 0.0100 +NXC C7 N1 SINGLE n 1.466 0.0160 1.466 0.0160 +NXC N1 C8 SINGLE n 1.451 0.0153 1.451 0.0153 +NXC N1 C9 SINGLE n 1.451 0.0153 1.451 0.0153 +NXC C4 C13 SINGLE n 1.511 0.0165 1.511 0.0165 +NXC C13 C14 SINGLE n 1.522 0.0200 1.522 0.0200 +NXC C14 C15 SINGLE n 1.518 0.0200 1.518 0.0200 +NXC C15 P SINGLE n 1.810 0.0200 1.810 0.0200 +NXC P O1 SINGLE n 1.577 0.0200 1.577 0.0200 +NXC P O2 DOUBLE n 1.491 0.0100 1.491 0.0100 +NXC O1 C16 SINGLE n 1.454 0.0200 1.454 0.0200 +NXC C16 C17 SINGLE n 1.462 0.0200 1.462 0.0200 +NXC P O3 SINGLE n 1.614 0.0119 1.614 0.0119 +NXC O3 C18 SINGLE n 1.372 0.0143 1.372 0.0143 +NXC C18 C19 DOUBLE y 1.384 0.0105 1.384 0.0105 +NXC C18 C20 SINGLE y 1.384 0.0105 1.384 0.0105 +NXC C20 C21 DOUBLE y 1.383 0.0100 1.383 0.0100 +NXC C21 C22 SINGLE y 1.379 0.0100 1.379 0.0100 +NXC C22 C23 DOUBLE y 1.379 0.0100 1.379 0.0100 +NXC C19 C23 SINGLE y 1.383 0.0100 1.383 0.0100 +NXC C22 N3 SINGLE n 1.468 0.0122 1.468 0.0122 +NXC N3 O4 DOUBLE n 1.222 0.0124 1.222 0.0124 +NXC N3 O5 SINGLE n 1.222 0.0124 1.222 0.0124 +NXC C10 H10 SINGLE n 1.092 0.0100 0.977 0.0200 +NXC C10 H10A SINGLE n 1.092 0.0100 0.977 0.0200 +NXC C12 H12 SINGLE n 1.092 0.0100 0.974 0.0200 +NXC C12 H12A SINGLE n 1.092 0.0100 0.974 0.0200 +NXC C12 H12B SINGLE n 1.092 0.0100 0.974 0.0200 +NXC C11 H11 SINGLE n 1.092 0.0100 0.974 0.0200 +NXC C11 H11A SINGLE n 1.092 0.0100 0.974 0.0200 +NXC C11 H11B SINGLE n 1.092 0.0100 0.974 0.0200 +NXC C5 H5 SINGLE n 1.085 0.0150 0.940 0.0200 +NXC C3 H3 SINGLE n 1.085 0.0150 0.940 0.0200 +NXC C7 H7 SINGLE n 1.092 0.0100 0.977 0.0200 +NXC C7 H7A SINGLE n 1.092 0.0100 0.977 0.0200 +NXC C9 H9 SINGLE n 1.092 0.0100 0.974 0.0200 +NXC C9 H9A SINGLE n 1.092 0.0100 0.974 0.0200 +NXC C9 H9B SINGLE n 1.092 0.0100 0.974 0.0200 +NXC C8 H8 SINGLE n 1.092 0.0100 0.974 0.0200 +NXC C8 H8A SINGLE n 1.092 0.0100 0.974 0.0200 +NXC C8 H8B SINGLE n 1.092 0.0100 0.974 0.0200 +NXC C13 H13 SINGLE n 1.092 0.0100 0.980 0.0200 +NXC C13 H13A SINGLE n 1.092 0.0100 0.980 0.0200 +NXC C14 H14 SINGLE n 1.092 0.0100 0.982 0.0161 +NXC C14 H14A SINGLE n 1.092 0.0100 0.982 0.0161 +NXC C15 H15 SINGLE n 1.092 0.0100 0.978 0.0200 +NXC C15 H15A SINGLE n 1.092 0.0100 0.978 0.0200 +NXC C16 H16 SINGLE n 1.092 0.0100 0.978 0.0152 +NXC C16 H16A SINGLE n 1.092 0.0100 0.978 0.0152 +NXC C17 H17 SINGLE n 1.092 0.0100 0.976 0.0140 +NXC C17 H17A SINGLE n 1.092 0.0100 0.976 0.0140 +NXC C17 H17B SINGLE n 1.092 0.0100 0.976 0.0140 +NXC C19 H30 SINGLE n 1.085 0.0150 0.942 0.0153 +NXC C20 H31 SINGLE n 1.085 0.0150 0.942 0.0153 +NXC C21 H32 SINGLE n 1.085 0.0150 0.942 0.0165 +NXC C23 H33 SINGLE n 1.085 0.0150 0.942 0.0165 loop_ _chem_comp_angle.comp_id @@ -252,137 +325,137 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NXC O5 N3 O4 120.000 3.000 -NXC O5 N3 C22 120.000 3.000 -NXC O4 N3 C22 120.000 3.000 -NXC N3 C22 C23 120.000 3.000 -NXC N3 C22 C21 120.000 3.000 -NXC C23 C22 C21 120.000 3.000 -NXC C22 C23 H33 120.000 3.000 -NXC C22 C23 C19 120.000 3.000 -NXC H33 C23 C19 120.000 3.000 -NXC C23 C19 H30 120.000 3.000 -NXC C23 C19 C18 120.000 3.000 -NXC H30 C19 C18 120.000 3.000 -NXC C22 C21 H32 120.000 3.000 -NXC C22 C21 C20 120.000 3.000 -NXC H32 C21 C20 120.000 3.000 -NXC C21 C20 H31 120.000 3.000 -NXC C21 C20 C18 120.000 3.000 -NXC H31 C20 C18 120.000 3.000 -NXC C20 C18 O3 120.000 3.000 -NXC C20 C18 C19 120.000 3.000 -NXC O3 C18 C19 120.000 3.000 -NXC C18 O3 P 120.000 3.000 -NXC O3 P O2 109.500 3.000 -NXC O3 P O1 102.600 3.000 -NXC O3 P C15 109.500 3.000 -NXC O2 P O1 109.500 3.000 -NXC O2 P C15 109.500 3.000 -NXC O1 P C15 109.500 3.000 -NXC P O1 C16 120.500 3.000 -NXC O1 C16 H16 109.470 3.000 -NXC O1 C16 H16A 109.470 3.000 -NXC O1 C16 C17 109.470 3.000 -NXC H16 C16 H16A 107.900 3.000 -NXC H16 C16 C17 109.470 3.000 -NXC H16A C16 C17 109.470 3.000 -NXC C16 C17 H17B 109.470 3.000 -NXC C16 C17 H17A 109.470 3.000 -NXC C16 C17 H17 109.470 3.000 -NXC H17B C17 H17A 109.470 3.000 -NXC H17B C17 H17 109.470 3.000 -NXC H17A C17 H17 109.470 3.000 -NXC P C15 H15 109.500 3.000 -NXC P C15 H15A 109.500 3.000 -NXC P C15 C14 109.500 3.000 -NXC H15 C15 H15A 107.900 3.000 -NXC H15 C15 C14 109.470 3.000 -NXC H15A C15 C14 109.470 3.000 -NXC C15 C14 H14 109.470 3.000 -NXC C15 C14 H14A 109.470 3.000 -NXC C15 C14 C13 111.000 3.000 -NXC H14 C14 H14A 107.900 3.000 -NXC H14 C14 C13 109.470 3.000 -NXC H14A C14 C13 109.470 3.000 -NXC C14 C13 H13 109.470 3.000 -NXC C14 C13 H13A 109.470 3.000 -NXC C14 C13 C4 109.470 3.000 -NXC H13 C13 H13A 107.900 3.000 -NXC H13 C13 C4 109.470 3.000 -NXC H13A C13 C4 109.470 3.000 -NXC C13 C4 C5 120.000 3.000 -NXC C13 C4 C3 120.000 3.000 -NXC C5 C4 C3 120.000 3.000 -NXC C4 C5 H5 120.000 3.000 -NXC C4 C5 C6 120.000 3.000 -NXC H5 C5 C6 120.000 3.000 -NXC C5 C6 C1 120.000 3.000 -NXC C5 C6 C10 120.000 3.000 -NXC C1 C6 C10 120.000 3.000 -NXC C4 C3 H3 120.000 3.000 -NXC C4 C3 C2 120.000 3.000 -NXC H3 C3 C2 120.000 3.000 -NXC C3 C2 C1 120.000 3.000 -NXC C3 C2 C7 120.000 3.000 -NXC C1 C2 C7 120.000 3.000 -NXC C2 C1 PT 120.000 3.000 -NXC C2 C1 C6 120.000 3.000 -NXC PT C1 C6 120.000 3.000 -NXC C2 C7 H7 109.470 3.000 -NXC C2 C7 H7A 109.470 3.000 -NXC C2 C7 N1 109.500 3.000 -NXC H7 C7 H7A 107.900 3.000 -NXC H7 C7 N1 109.470 3.000 -NXC H7A C7 N1 109.470 3.000 -NXC C7 N1 C9 109.470 3.000 -NXC C7 N1 C8 109.470 3.000 -NXC C7 N1 PT 109.500 3.000 -NXC C9 N1 C8 109.470 3.000 -NXC C9 N1 PT 109.500 3.000 -NXC C8 N1 PT 109.500 3.000 -NXC N1 C9 H9B 109.470 3.000 -NXC N1 C9 H9A 109.470 3.000 -NXC N1 C9 H9 109.470 3.000 -NXC H9B C9 H9A 109.470 3.000 -NXC H9B C9 H9 109.470 3.000 -NXC H9A C9 H9 109.470 3.000 -NXC N1 C8 H8B 109.470 3.000 -NXC N1 C8 H8A 109.470 3.000 -NXC N1 C8 H8 109.470 3.000 -NXC H8B C8 H8A 109.470 3.000 -NXC H8B C8 H8 109.470 3.000 -NXC H8A C8 H8 109.470 3.000 -NXC N1 PT CL 90.000 3.000 -NXC N1 PT N2 90.000 3.000 -NXC N1 PT C1 90.000 3.000 -NXC CL PT N2 90.000 3.000 -NXC CL PT C1 180.000 3.000 -NXC N2 PT C1 90.000 3.000 -NXC PT N2 C11 109.500 3.000 -NXC PT N2 C12 109.500 3.000 -NXC PT N2 C10 109.500 3.000 -NXC C11 N2 C12 109.470 3.000 -NXC C11 N2 C10 109.470 3.000 -NXC C12 N2 C10 109.470 3.000 -NXC N2 C11 H11B 109.470 3.000 -NXC N2 C11 H11A 109.470 3.000 -NXC N2 C11 H11 109.470 3.000 -NXC H11B C11 H11A 109.470 3.000 -NXC H11B C11 H11 109.470 3.000 -NXC H11A C11 H11 109.470 3.000 -NXC N2 C12 H12B 109.470 3.000 -NXC N2 C12 H12A 109.470 3.000 -NXC N2 C12 H12 109.470 3.000 -NXC H12B C12 H12A 109.470 3.000 -NXC H12B C12 H12 109.470 3.000 -NXC H12A C12 H12 109.470 3.000 -NXC N2 C10 H10A 109.470 3.000 -NXC N2 C10 H10 109.470 3.000 -NXC N2 C10 C6 109.500 3.000 -NXC H10A C10 H10 107.900 3.000 -NXC H10A C10 C6 109.470 3.000 -NXC H10 C10 C6 109.470 3.000 +NXC PT N2 C10 109.47 5.0 +NXC PT N2 C12 109.47 5.0 +NXC PT N2 C11 109.47 5.0 +NXC PT C1 C6 119.8360 5.0 +NXC PT C1 C2 119.8360 5.0 +NXC PT N1 C7 109.47 5.0 +NXC PT N1 C8 109.47 5.0 +NXC PT N1 C9 109.47 5.0 +NXC C6 C1 C2 120.328 3.00 +NXC C1 C6 C10 119.703 3.00 +NXC C1 C6 C5 120.328 3.00 +NXC C10 C6 C5 119.969 2.12 +NXC C6 C10 N2 113.152 3.00 +NXC C6 C10 H10 109.215 3.00 +NXC C6 C10 H10A 109.215 3.00 +NXC N2 C10 H10 108.837 1.50 +NXC N2 C10 H10A 108.837 1.50 +NXC H10 C10 H10A 107.858 1.50 +NXC C10 N2 C12 112.975 3.00 +NXC C10 N2 C11 112.975 3.00 +NXC C12 N2 C11 109.916 1.62 +NXC N2 C12 H12 109.598 1.50 +NXC N2 C12 H12A 109.598 1.50 +NXC N2 C12 H12B 109.598 1.50 +NXC H12 C12 H12A 109.430 1.62 +NXC H12 C12 H12B 109.430 1.62 +NXC H12A C12 H12B 109.430 1.62 +NXC N2 C11 H11 109.598 1.50 +NXC N2 C11 H11A 109.598 1.50 +NXC N2 C11 H11B 109.598 1.50 +NXC H11 C11 H11A 109.430 1.62 +NXC H11 C11 H11B 109.430 1.62 +NXC H11A C11 H11B 109.430 1.62 +NXC C6 C5 C4 120.410 2.58 +NXC C6 C5 H5 119.362 3.00 +NXC C4 C5 H5 120.228 1.50 +NXC C5 C4 C3 118.195 1.50 +NXC C5 C4 C13 120.903 2.77 +NXC C3 C4 C13 120.903 2.77 +NXC C4 C3 C2 120.410 2.58 +NXC C4 C3 H3 120.228 1.50 +NXC C2 C3 H3 119.362 3.00 +NXC C3 C2 C1 120.328 3.00 +NXC C3 C2 C7 119.969 2.12 +NXC C1 C2 C7 119.703 3.00 +NXC C2 C7 N1 113.152 3.00 +NXC C2 C7 H7 109.215 3.00 +NXC C2 C7 H7A 109.215 3.00 +NXC N1 C7 H7 108.837 1.50 +NXC N1 C7 H7A 108.837 1.50 +NXC H7 C7 H7A 107.858 1.50 +NXC C7 N1 C8 112.975 3.00 +NXC C7 N1 C9 112.975 3.00 +NXC C8 N1 C9 109.916 1.62 +NXC N1 C9 H9 109.598 1.50 +NXC N1 C9 H9A 109.598 1.50 +NXC N1 C9 H9B 109.598 1.50 +NXC H9 C9 H9A 109.430 1.62 +NXC H9 C9 H9B 109.430 1.62 +NXC H9A C9 H9B 109.430 1.62 +NXC N1 C8 H8 109.598 1.50 +NXC N1 C8 H8A 109.598 1.50 +NXC N1 C8 H8B 109.598 1.50 +NXC H8 C8 H8A 109.430 1.62 +NXC H8 C8 H8B 109.430 1.62 +NXC H8A C8 H8B 109.430 1.62 +NXC C4 C13 C14 113.704 3.00 +NXC C4 C13 H13 108.827 1.50 +NXC C4 C13 H13A 108.827 1.50 +NXC C14 C13 H13 108.780 1.50 +NXC C14 C13 H13A 108.780 1.50 +NXC H13 C13 H13A 107.579 1.53 +NXC C13 C14 C15 113.251 3.00 +NXC C13 C14 H14 108.800 1.50 +NXC C13 C14 H14A 108.800 1.50 +NXC C15 C14 H14 109.074 1.50 +NXC C15 C14 H14A 109.074 1.50 +NXC H14 C14 H14A 107.693 2.03 +NXC C14 C15 P 111.429 3.00 +NXC C14 C15 H15 108.411 1.50 +NXC C14 C15 H15A 108.411 1.50 +NXC P C15 H15 108.573 2.05 +NXC P C15 H15A 108.573 2.05 +NXC H15 C15 H15A 107.607 1.50 +NXC C15 P O1 105.303 3.00 +NXC C15 P O2 110.433 3.00 +NXC C15 P O3 102.551 3.00 +NXC O1 P O2 110.822 3.00 +NXC O1 P O3 103.894 3.00 +NXC O2 P O3 112.101 1.50 +NXC P O1 C16 121.760 3.00 +NXC O1 C16 C17 110.531 3.00 +NXC O1 C16 H16 109.466 1.50 +NXC O1 C16 H16A 109.466 1.50 +NXC C17 C16 H16 109.562 1.61 +NXC C17 C16 H16A 109.562 1.61 +NXC H16 C16 H16A 108.207 1.50 +NXC C16 C17 H17 109.469 1.83 +NXC C16 C17 H17A 109.469 1.83 +NXC C16 C17 H17B 109.469 1.83 +NXC H17 C17 H17A 109.425 1.50 +NXC H17 C17 H17B 109.425 1.50 +NXC H17A C17 H17B 109.425 1.50 +NXC P O3 C18 121.776 1.50 +NXC O3 C18 C19 119.268 3.00 +NXC O3 C18 C20 119.268 3.00 +NXC C19 C18 C20 121.463 1.50 +NXC C18 C19 C23 119.232 1.50 +NXC C18 C19 H30 120.610 1.50 +NXC C23 C19 H30 120.158 1.50 +NXC C18 C20 C21 119.232 1.50 +NXC C18 C20 H31 120.610 1.50 +NXC C21 C20 H31 120.158 1.50 +NXC C20 C21 C22 118.936 1.50 +NXC C20 C21 H32 120.154 1.50 +NXC C22 C21 H32 120.910 1.50 +NXC C21 C22 C23 122.200 1.50 +NXC C21 C22 N3 118.900 1.50 +NXC C23 C22 N3 118.900 1.50 +NXC C22 C23 C19 118.936 1.50 +NXC C22 C23 H33 120.910 1.50 +NXC C19 C23 H33 120.154 1.50 +NXC C22 N3 O4 118.248 1.50 +NXC C22 N3 O5 118.248 1.50 +NXC O4 N3 O5 123.504 1.50 +NXC C1 PT N1 82.44 4.51 +NXC C1 PT CL 180.0 4.3 +NXC C1 PT N2 82.44 4.51 +NXC N1 PT CL 97.59 3.82 +NXC N1 PT N2 164.34 6.22 +NXC CL PT N2 97.59 3.82 loop_ _chem_comp_tor.comp_id @@ -394,39 +467,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -NXC var_1 O5 N3 C22 C21 0.000 20.000 1 -NXC CONST_1 N3 C22 C23 C19 180.000 0.000 0 -NXC CONST_2 C22 C23 C19 C18 0.000 0.000 0 -NXC CONST_3 N3 C22 C21 C20 180.000 0.000 0 -NXC CONST_4 C22 C21 C20 C18 0.000 0.000 0 -NXC CONST_5 C21 C20 C18 O3 180.000 0.000 0 -NXC CONST_6 C20 C18 C19 C23 0.000 0.000 0 -NXC var_2 C20 C18 O3 P 0.000 20.000 1 -NXC var_3 C18 O3 P C15 156.104 20.000 1 -NXC var_4 O3 P O1 C16 16.602 20.000 1 -NXC var_5 P O1 C16 C17 151.286 20.000 1 -NXC var_6 O1 C16 C17 H17 179.977 20.000 3 -NXC var_7 O3 P C15 C14 -163.106 20.000 1 -NXC var_8 P C15 C14 C13 169.083 20.000 3 -NXC var_9 C15 C14 C13 C4 166.934 20.000 3 -NXC var_10 C14 C13 C4 C3 -117.501 20.000 2 -NXC CONST_7 C13 C4 C5 C6 180.000 0.000 0 -NXC CONST_8 C4 C5 C6 C1 0.000 0.000 0 -NXC var_11 C5 C6 C10 N2 -179.773 20.000 2 -NXC CONST_9 C13 C4 C3 C2 180.000 0.000 0 -NXC CONST_10 C4 C3 C2 C7 180.000 0.000 0 -NXC CONST_11 C3 C2 C1 PT 180.000 0.000 0 -NXC CONST_12 C2 C1 C6 C5 0.000 0.000 0 -NXC var_12 C3 C2 C7 N1 179.503 20.000 2 -NXC var_13 C2 C7 N1 PT 1.435 20.000 1 -NXC var_14 C7 N1 C9 H9 179.993 20.000 1 -NXC var_15 C7 N1 C8 H8 179.984 20.000 1 -NXC var_16 C7 N1 PT N2 -4.713 20.000 1 -NXC var_17 N1 PT C1 C2 1.066 20.000 1 -NXC var_18 N1 PT N2 C10 4.114 20.000 1 -NXC var_19 PT N2 C11 H11 -179.989 20.000 1 -NXC var_20 PT N2 C12 H12 179.977 20.000 1 -NXC var_21 PT N2 C10 C6 -0.555 20.000 1 +NXC sp2_sp3_1 C3 C2 C7 N1 -90.000 20.0 6 +NXC sp3_sp3_1 C2 C7 N1 C8 -60.000 10.0 3 +NXC sp3_sp3_2 H9 C9 N1 C7 -60.000 10.0 3 +NXC sp3_sp3_3 H8 C8 N1 C7 180.000 10.0 3 +NXC sp3_sp3_4 C4 C13 C14 C15 180.000 10.0 3 +NXC sp3_sp3_5 C13 C14 C15 P 180.000 10.0 3 +NXC sp3_sp3_6 C14 C15 P O1 180.000 10.0 3 +NXC sp3_sp3_7 C16 O1 P C15 180.000 10.0 3 +NXC sp2_sp3_2 C15 P O3 C18 180.000 20.0 3 +NXC const_0 C6 C1 C2 C7 180.000 0.0 1 +NXC const_1 C2 C1 C6 C10 180.000 0.0 1 +NXC sp3_sp3_8 C17 C16 O1 P 180.000 10.0 3 +NXC sp3_sp3_9 O1 C16 C17 H17 180.000 10.0 3 +NXC sp2_sp2_1 C19 C18 O3 P 180.000 5.0 2 +NXC const_2 O3 C18 C19 C23 180.000 0.0 1 +NXC const_3 O3 C18 C20 C21 180.000 0.0 1 +NXC const_4 C18 C19 C23 C22 0.000 0.0 1 +NXC const_5 C18 C20 C21 C22 0.000 0.0 1 +NXC const_6 C20 C21 C22 N3 180.000 0.0 1 +NXC const_7 N3 C22 C23 C19 180.000 0.0 1 +NXC sp2_sp2_2 C21 C22 N3 O4 180.000 5.0 2 +NXC sp2_sp3_3 C1 C6 C10 N2 -90.000 20.0 6 +NXC const_8 C4 C5 C6 C10 180.000 0.0 1 +NXC sp3_sp3_10 C6 C10 N2 C12 -60.000 10.0 3 +NXC sp3_sp3_11 H12 C12 N2 C10 180.000 10.0 3 +NXC sp3_sp3_12 H11 C11 N2 C10 -60.000 10.0 3 +NXC const_9 C13 C4 C5 C6 180.000 0.0 1 +NXC sp2_sp3_4 C5 C4 C13 C14 -90.000 20.0 6 +NXC const_10 C2 C3 C4 C13 180.000 0.0 1 +NXC const_11 C7 C2 C3 C4 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -436,28 +506,31 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -NXC chir_01 N2 PT C10 C12 negativ -NXC chir_02 N1 PT C7 C9 negativ +NXC chir_1 N2 C10 C12 C11 both +NXC chir_2 N1 C7 C8 C9 both +NXC chir_3 P O3 O1 O2 positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -NXC plan-1 C1 0.020 -NXC plan-1 PT 0.020 -NXC plan-1 C6 0.020 -NXC plan-1 C2 0.020 -NXC plan-1 C5 0.020 -NXC plan-1 C4 0.020 -NXC plan-1 C3 0.020 +NXC plan-4 PT 0.060 +NXC plan-4 C1 0.060 +NXC plan-4 C6 0.060 +NXC plan-4 C2 0.060 +NXC plan-1 C1 0.020 NXC plan-1 C10 0.020 -NXC plan-1 H5 0.020 NXC plan-1 C13 0.020 -NXC plan-1 H3 0.020 -NXC plan-1 C7 0.020 +NXC plan-1 C2 0.020 +NXC plan-1 C3 0.020 +NXC plan-1 C4 0.020 +NXC plan-1 C5 0.020 +NXC plan-1 C6 0.020 +NXC plan-1 C7 0.020 +NXC plan-1 H3 0.020 +NXC plan-1 H5 0.020 NXC plan-2 C18 0.020 -NXC plan-2 O3 0.020 NXC plan-2 C19 0.020 NXC plan-2 C20 0.020 NXC plan-2 C21 0.020 @@ -466,9 +539,39 @@ NXC plan-2 C23 0.020 NXC plan-2 H30 0.020 NXC plan-2 H31 0.020 NXC plan-2 H32 0.020 -NXC plan-2 N3 0.020 NXC plan-2 H33 0.020 -NXC plan-3 N3 0.020 +NXC plan-2 N3 0.020 +NXC plan-2 O3 0.020 NXC plan-3 C22 0.020 -NXC plan-3 O4 0.020 -NXC plan-3 O5 0.020 +NXC plan-3 N3 0.020 +NXC plan-3 O4 0.020 +NXC plan-3 O5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +NXC ring-1 C1 NO +NXC ring-1 C6 NO +NXC ring-1 C5 NO +NXC ring-1 C4 NO +NXC ring-1 C3 NO +NXC ring-1 C2 NO +NXC ring-2 C18 YES +NXC ring-2 C19 YES +NXC ring-2 C20 YES +NXC ring-2 C21 YES +NXC ring-2 C22 YES +NXC ring-2 C23 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NXC acedrg 312 'dictionary generator' +NXC 'acedrg_database' 12 'data source' +NXC rdkit 2019.09.1 'Chemoinformatics tool' +NXC servalcat 0.4.93 'optimization tool' +NXC metalCoord 0.1.68 'metal coordination analysis' diff --git a/n/NYN.cif b/n/NYN.cif new file mode 100644 index 000000000..68710380a --- /dev/null +++ b/n/NYN.cif @@ -0,0 +1,239 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +NYN NYN . NON-POLYMER 29 13 . + +data_comp_NYN +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +NYN RU RU RU RU 4.00 80.069 27.002 50.101 +NYN N1 N1 N NSP -2 78.802 28.378 50.950 +NYN C4 C4 C CH2 0 80.943 23.897 50.822 +NYN C5 C5 C CH2 0 81.591 25.813 52.858 +NYN C6 C6 C CH2 0 82.014 27.246 52.774 +NYN C7 C7 C CH2 0 83.412 27.364 50.272 +NYN C8 C8 C CH2 0 83.163 26.689 48.959 +NYN C1 C1 C CH2 0 78.293 29.664 50.528 +NYN C2 C2 C CH2 0 78.921 29.875 49.179 +NYN C3 C3 C CH2 0 81.919 24.222 49.734 +NYN N2 N2 N NSP -2 79.719 28.686 48.978 +NYN S1 S1 S S2 0 81.589 25.786 48.862 +NYN S2 S2 S S2 0 80.272 25.344 51.694 +NYN S3 S3 S S2 0 81.912 27.966 51.108 +NYN H2 H2 H H 0 81.384 23.318 51.475 +NYN H3 H3 H H 0 80.199 23.395 50.435 +NYN H4 H4 H H 0 82.373 25.249 52.694 +NYN H5 H5 H H 0 81.281 25.632 53.768 +NYN H6 H6 H H 0 81.452 27.774 53.376 +NYN H7 H7 H H 0 82.937 27.319 53.088 +NYN H8 H8 H H 0 84.011 28.123 50.124 +NYN H9 H9 H H 0 83.873 26.734 50.862 +NYN H10 H10 H H 0 83.178 27.364 48.252 +NYN H11 H11 H H 0 83.893 26.061 48.786 +NYN H12 H12 H H 0 77.323 29.644 50.456 +NYN H13 H13 H H 0 78.567 30.363 51.147 +NYN H14 H14 H H 0 78.237 29.952 48.491 +NYN H15 H15 H H 0 79.482 30.670 49.182 +NYN H16 H16 H H 0 82.815 24.260 50.123 +NYN H17 H17 H H 0 81.911 23.495 49.081 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NYN N1 N(CCHH) +NYN C4 C(CHHS)(SC)(H)2 +NYN C5 C(CHHS)(SC)(H)2 +NYN C6 C(CHHS)(SC)(H)2 +NYN C7 C(CHHS)(SC)(H)2 +NYN C8 C(CHHS)(SC)(H)2 +NYN C1 C(CHHN)(H)2(N) +NYN C2 C(CHHN)(H)2(N) +NYN C3 C(CHHS)(SC)(H)2 +NYN N2 N(CCHH) +NYN S1 S(CCHH)2 +NYN S2 S(CCHH)2 +NYN S3 S(CCHH)2 +NYN H2 H(CCHS) +NYN H3 H(CCHS) +NYN H4 H(CCHS) +NYN H5 H(CCHS) +NYN H6 H(CCHS) +NYN H7 H(CCHS) +NYN H8 H(CCHS) +NYN H9 H(CCHS) +NYN H10 H(CCHS) +NYN H11 H(CCHS) +NYN H12 H(CCHN) +NYN H13 H(CCHN) +NYN H14 H(CCHN) +NYN H15 H(CCHN) +NYN H16 H(CCHS) +NYN H17 H(CCHS) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +NYN N2 RU SINGLE n 2.1 0.12 2.1 0.12 +NYN S1 RU SINGLE n 2.37 0.08 2.37 0.08 +NYN RU S3 SINGLE n 2.37 0.08 2.37 0.08 +NYN RU N1 SINGLE n 2.1 0.12 2.1 0.12 +NYN RU S2 SINGLE n 2.37 0.08 2.37 0.08 +NYN C2 N2 SINGLE n 1.446 0.0200 1.446 0.0200 +NYN C8 S1 SINGLE n 1.814 0.0200 1.814 0.0200 +NYN C3 S1 SINGLE n 1.814 0.0200 1.814 0.0200 +NYN C7 C8 SINGLE n 1.494 0.0200 1.494 0.0200 +NYN C1 C2 SINGLE n 1.501 0.0200 1.501 0.0200 +NYN C4 C3 SINGLE n 1.494 0.0200 1.494 0.0200 +NYN C7 S3 SINGLE n 1.814 0.0200 1.814 0.0200 +NYN N1 C1 SINGLE n 1.446 0.0200 1.446 0.0200 +NYN C4 S2 SINGLE n 1.814 0.0200 1.814 0.0200 +NYN C6 S3 SINGLE n 1.814 0.0200 1.814 0.0200 +NYN C5 S2 SINGLE n 1.814 0.0200 1.814 0.0200 +NYN C5 C6 SINGLE n 1.494 0.0200 1.494 0.0200 +NYN C4 H2 SINGLE n 1.092 0.0100 0.978 0.0200 +NYN C4 H3 SINGLE n 1.092 0.0100 0.978 0.0200 +NYN C5 H4 SINGLE n 1.092 0.0100 0.978 0.0200 +NYN C5 H5 SINGLE n 1.092 0.0100 0.978 0.0200 +NYN C6 H6 SINGLE n 1.092 0.0100 0.978 0.0200 +NYN C6 H7 SINGLE n 1.092 0.0100 0.978 0.0200 +NYN C7 H8 SINGLE n 1.092 0.0100 0.978 0.0200 +NYN C7 H9 SINGLE n 1.092 0.0100 0.978 0.0200 +NYN C8 H10 SINGLE n 1.092 0.0100 0.978 0.0200 +NYN C8 H11 SINGLE n 1.092 0.0100 0.978 0.0200 +NYN C1 H12 SINGLE n 1.092 0.0100 0.973 0.0122 +NYN C1 H13 SINGLE n 1.092 0.0100 0.973 0.0122 +NYN C2 H14 SINGLE n 1.092 0.0100 0.973 0.0122 +NYN C2 H15 SINGLE n 1.092 0.0100 0.973 0.0122 +NYN C3 H16 SINGLE n 1.092 0.0100 0.978 0.0200 +NYN C3 H17 SINGLE n 1.092 0.0100 0.978 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +NYN RU N2 C2 180.00 5.0 +NYN RU S1 C8 109.47 5.0 +NYN RU S1 C3 109.47 5.0 +NYN RU S3 C7 109.47 5.0 +NYN RU S3 C6 109.47 5.0 +NYN RU N1 C1 180.00 5.0 +NYN RU S2 C4 109.47 5.0 +NYN RU S2 C5 109.47 5.0 +NYN C3 C4 S2 113.910 3.00 +NYN C3 C4 H2 109.010 3.00 +NYN C3 C4 H3 109.010 3.00 +NYN S2 C4 H2 108.614 1.50 +NYN S2 C4 H3 108.614 1.50 +NYN H2 C4 H3 108.004 3.00 +NYN S2 C5 C6 113.910 3.00 +NYN S2 C5 H4 108.614 1.50 +NYN S2 C5 H5 108.614 1.50 +NYN C6 C5 H4 109.010 3.00 +NYN C6 C5 H5 109.010 3.00 +NYN H4 C5 H5 108.004 3.00 +NYN S3 C6 C5 113.910 3.00 +NYN S3 C6 H6 108.614 1.50 +NYN S3 C6 H7 108.614 1.50 +NYN C5 C6 H6 109.010 3.00 +NYN C5 C6 H7 109.010 3.00 +NYN H6 C6 H7 108.004 3.00 +NYN C8 C7 S3 113.910 3.00 +NYN C8 C7 H8 109.010 3.00 +NYN C8 C7 H9 109.010 3.00 +NYN S3 C7 H8 108.614 1.50 +NYN S3 C7 H9 108.614 1.50 +NYN H8 C7 H9 108.004 3.00 +NYN S1 C8 C7 113.910 3.00 +NYN S1 C8 H10 108.614 1.50 +NYN S1 C8 H11 108.614 1.50 +NYN C7 C8 H10 109.010 3.00 +NYN C7 C8 H11 109.010 3.00 +NYN H10 C8 H11 108.004 3.00 +NYN C2 C1 N1 112.768 3.00 +NYN C2 C1 H12 108.999 1.50 +NYN C2 C1 H13 108.999 1.50 +NYN N1 C1 H12 109.101 1.50 +NYN N1 C1 H13 109.101 1.50 +NYN H12 C1 H13 108.251 1.50 +NYN N2 C2 C1 112.768 3.00 +NYN N2 C2 H14 109.101 1.50 +NYN N2 C2 H15 109.101 1.50 +NYN C1 C2 H14 108.999 1.50 +NYN C1 C2 H15 108.999 1.50 +NYN H14 C2 H15 108.251 1.50 +NYN S1 C3 C4 113.910 3.00 +NYN S1 C3 H16 108.614 1.50 +NYN S1 C3 H17 108.614 1.50 +NYN C4 C3 H16 109.010 3.00 +NYN C4 C3 H17 109.010 3.00 +NYN H16 C3 H17 108.004 3.00 +NYN C8 S1 C3 102.179 2.56 +NYN C4 S2 C5 102.179 2.56 +NYN C7 S3 C6 102.179 2.56 +NYN N2 RU S1 90.0 5.0 +NYN N2 RU S3 90.0 5.0 +NYN N2 RU N1 90.0 5.0 +NYN N2 RU S2 180.0 5.0 +NYN S1 RU S3 90.0 5.0 +NYN S1 RU N1 180.0 5.0 +NYN S1 RU S2 90.0 5.0 +NYN S3 RU N1 90.0 5.0 +NYN S3 RU S2 90.0 5.0 +NYN N1 RU S2 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +NYN sp3_sp3_1 C3 C4 S2 C5 180.000 10.0 3 +NYN sp3_sp3_2 S1 C3 C4 S2 180.000 10.0 3 +NYN sp3_sp3_3 C6 C5 S2 C4 180.000 10.0 3 +NYN sp3_sp3_4 S2 C5 C6 S3 180.000 10.0 3 +NYN sp3_sp3_5 C5 C6 S3 C7 180.000 10.0 3 +NYN sp3_sp3_6 C8 C7 S3 C6 180.000 10.0 3 +NYN sp3_sp3_7 S3 C7 C8 S1 180.000 10.0 3 +NYN sp3_sp3_8 C7 C8 S1 C3 180.000 10.0 3 +NYN sp3_sp3_9 N1 C1 C2 N2 180.000 10.0 3 +NYN sp3_sp3_10 C4 C3 S1 C8 180.000 10.0 3 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NYN acedrg 311 'dictionary generator' +NYN 'acedrg_database' 12 'data source' +NYN rdkit 2019.09.1 'Chemoinformatics tool' +NYN servalcat 0.4.93 'optimization tool' +NYN metalCoord 0.1.63 'metal coordination analysis' diff --git a/o/O1N.cif b/o/O1N.cif new file mode 100644 index 000000000..345102103 --- /dev/null +++ b/o/O1N.cif @@ -0,0 +1,433 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +O1N O1N dichlorido(1,3-dimethylbenzimidazol-2-ylidene)(eta6-p-cymene)osmium(II) NON-POLYMER 47 23 . + +data_comp_O1N +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +O1N OS OS OS OS 3.00 12.493 38.277 -7.228 +O1N C1 C1 C CR5 -1 10.799 37.438 -5.877 +O1N C2 C2 C CH3 0 11.417 34.989 -5.977 +O1N C3 C3 C CR56 0 9.486 36.043 -4.740 +O1N C4 C4 C CR56 0 8.993 37.331 -4.575 +O1N C5 C5 C CH3 0 9.664 39.632 -5.393 +O1N C6 C6 C CR16 0 7.862 37.584 -3.801 +O1N C7 C7 C CR16 0 7.256 36.491 -3.209 +O1N C8 C8 C CR16 0 7.751 35.200 -3.376 +O1N C9 C9 C CR16 0 8.874 34.944 -4.142 +O1N C10 C10 C CR16 0 11.610 39.397 -8.921 +O1N C11 C11 C CR6 0 11.060 38.131 -8.937 +O1N C12 C12 C CH3 0 9.558 37.940 -8.946 +O1N C13 C13 C CR16 0 11.927 37.054 -8.972 +O1N C14 C14 C CR16 0 13.299 37.233 -8.978 +O1N C15 C15 C CR6 0 13.861 38.505 -8.949 +O1N C16 C16 C CH1 0 15.388 38.682 -8.971 +O1N C17 C17 C CH3 0 15.860 39.026 -10.393 +O1N C18 C18 C CH3 0 15.987 39.654 -7.939 +O1N C19 C19 C CR16 0 12.981 39.587 -8.930 +O1N N1 N1 N NR5 0 10.593 36.119 -5.542 +O1N N2 N2 N NR5 1 9.806 38.179 -5.281 +O1N CL1 CL1 CL CL -1 14.195 37.207 -5.892 +O1N CL2 CL2 CL CL -1 13.029 40.186 -5.852 +O1N H1 H1 H H 0 11.769 34.529 -5.200 +O1N H2 H2 H H 0 12.148 35.309 -6.524 +O1N H3 H3 H H 0 10.873 34.376 -6.494 +O1N H4 H4 H H 0 8.725 39.863 -5.461 +O1N H5 H5 H H 0 10.129 39.943 -6.183 +O1N H6 H6 H H 0 10.043 40.055 -4.608 +O1N H7 H7 H H 0 7.522 38.453 -3.685 +O1N H8 H8 H H 0 6.490 36.625 -2.680 +O1N H9 H9 H H 0 7.311 34.482 -2.956 +O1N H10 H10 H H 0 9.201 34.070 -4.249 +O1N HC10 HC10 H H 0 11.038 40.147 -8.906 +O1N H12 H12 H H 0 9.342 37.004 -9.095 +O1N H13 H13 H H 0 9.169 38.474 -9.659 +O1N H14 H14 H H 0 9.185 38.225 -8.097 +O1N HC13 HC13 H H 0 11.574 36.178 -8.986 +O1N HC14 HC14 H H 0 13.863 36.476 -8.996 +O1N H17 H17 H H 0 15.762 37.786 -8.759 +O1N H18 H18 H H 0 16.831 38.974 -10.439 +O1N H19 H19 H H 0 15.573 39.926 -10.626 +O1N H20 H20 H H 0 15.475 38.394 -11.023 +O1N H21 H21 H H 0 15.664 39.425 -7.052 +O1N H22 H22 H H 0 15.721 40.566 -8.151 +O1N H23 H23 H H 0 16.958 39.590 -7.951 +O1N HC19 HC19 H H 0 13.322 40.466 -8.918 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +O1N C1 C[5](N[5]C[5,6a]C)2{2|C<3>} +O1N C2 C(N[5]C[5,6a]C[5])(H)3 +O1N C3 C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(N[5]C[5]C){1|C<3>,1|C<4>,2|H<1>} +O1N C4 C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(N[5]C[5]C){1|C<3>,1|C<4>,2|H<1>} +O1N C5 C(N[5]C[5,6a]C[5])(H)3 +O1N C6 C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|N<3>} +O1N C7 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +O1N C8 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +O1N C9 C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|N<3>} +O1N C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +O1N C11 C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,2|H<1>} +O1N C12 C(C[6a]C[6a]2)(H)3 +O1N C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +O1N C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +O1N C15 C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>} +O1N C16 C(C[6a]C[6a]2)(CH3)2(H) +O1N C17 C(CC[6a]CH)(H)3 +O1N C18 C(CC[6a]CH)(H)3 +O1N C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +O1N N1 N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5])(CH3){1|C<4>,1|H<1>,2|C<3>} +O1N N2 N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5])(CH3){1|C<4>,1|H<1>,2|C<3>} +O1N CL1 Cl +O1N CL2 Cl +O1N H1 H(CN[5]HH) +O1N H2 H(CN[5]HH) +O1N H3 H(CN[5]HH) +O1N H4 H(CN[5]HH) +O1N H5 H(CN[5]HH) +O1N H6 H(CN[5]HH) +O1N H7 H(C[6a]C[5,6a]C[6a]) +O1N H8 H(C[6a]C[6a]2) +O1N H9 H(C[6a]C[6a]2) +O1N H10 H(C[6a]C[5,6a]C[6a]) +O1N HC10 H(C[6a]C[6a]2) +O1N H12 H(CC[6a]HH) +O1N H13 H(CC[6a]HH) +O1N H14 H(CC[6a]HH) +O1N HC13 H(C[6a]C[6a]2) +O1N HC14 H(C[6a]C[6a]2) +O1N H17 H(CC[6a]CC) +O1N H18 H(CCHH) +O1N H19 H(CCHH) +O1N H20 H(CCHH) +O1N H21 H(CCHH) +O1N H22 H(CCHH) +O1N H23 H(CCHH) +O1N HC19 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +O1N C1 OS SINGLE n 2.2 0.05 2.2 0.05 +O1N C10 OS SINGLE n 2.2 0.05 2.2 0.05 +O1N C11 OS SINGLE n 2.2 0.05 2.2 0.05 +O1N C13 OS SINGLE n 2.2 0.05 2.2 0.05 +O1N C14 OS SINGLE n 2.2 0.05 2.2 0.05 +O1N C15 OS SINGLE n 2.2 0.05 2.2 0.05 +O1N C19 OS SINGLE n 2.2 0.05 2.2 0.05 +O1N CL1 OS SINGLE n 2.41 0.02 2.41 0.02 +O1N OS CL2 SINGLE n 2.41 0.02 2.41 0.02 +O1N C1 N1 SINGLE y 1.362 0.0200 1.362 0.0200 +O1N C1 N2 DOUBLE y 1.362 0.0200 1.362 0.0200 +O1N C2 N1 SINGLE n 1.463 0.0100 1.463 0.0100 +O1N C3 C4 DOUBLE y 1.389 0.0102 1.389 0.0102 +O1N C3 C9 SINGLE y 1.391 0.0100 1.391 0.0100 +O1N C3 N1 SINGLE y 1.364 0.0189 1.364 0.0189 +O1N C4 C6 SINGLE y 1.391 0.0100 1.391 0.0100 +O1N C4 N2 SINGLE y 1.364 0.0189 1.364 0.0189 +O1N C5 N2 SINGLE n 1.463 0.0100 1.463 0.0100 +O1N C6 C7 DOUBLE y 1.384 0.0100 1.384 0.0100 +O1N C7 C8 SINGLE y 1.394 0.0142 1.394 0.0142 +O1N C8 C9 DOUBLE y 1.384 0.0100 1.384 0.0100 +O1N C10 C11 DOUBLE y 1.382 0.0140 1.382 0.0140 +O1N C10 C19 SINGLE y 1.384 0.0132 1.384 0.0132 +O1N C11 C12 SINGLE n 1.505 0.0200 1.505 0.0200 +O1N C11 C13 SINGLE y 1.382 0.0140 1.382 0.0140 +O1N C13 C14 DOUBLE y 1.384 0.0132 1.384 0.0132 +O1N C14 C15 SINGLE y 1.387 0.0120 1.387 0.0120 +O1N C15 C16 SINGLE n 1.523 0.0118 1.523 0.0118 +O1N C15 C19 DOUBLE y 1.387 0.0120 1.387 0.0120 +O1N C16 C17 SINGLE n 1.526 0.0144 1.526 0.0144 +O1N C16 C18 SINGLE n 1.526 0.0144 1.526 0.0144 +O1N C2 H1 SINGLE n 1.092 0.0100 0.969 0.0150 +O1N C2 H2 SINGLE n 1.092 0.0100 0.969 0.0150 +O1N C2 H3 SINGLE n 1.092 0.0100 0.969 0.0150 +O1N C5 H4 SINGLE n 1.092 0.0100 0.969 0.0150 +O1N C5 H5 SINGLE n 1.092 0.0100 0.969 0.0150 +O1N C5 H6 SINGLE n 1.092 0.0100 0.969 0.0150 +O1N C6 H7 SINGLE n 1.085 0.0150 0.940 0.0114 +O1N C7 H8 SINGLE n 1.085 0.0150 0.941 0.0148 +O1N C8 H9 SINGLE n 1.085 0.0150 0.941 0.0148 +O1N C9 H10 SINGLE n 1.085 0.0150 0.940 0.0114 +O1N C10 HC10 SINGLE n 1.085 0.0150 0.944 0.0143 +O1N C12 H12 SINGLE n 1.092 0.0100 0.972 0.0144 +O1N C12 H13 SINGLE n 1.092 0.0100 0.972 0.0144 +O1N C12 H14 SINGLE n 1.092 0.0100 0.972 0.0144 +O1N C13 HC13 SINGLE n 1.085 0.0150 0.944 0.0143 +O1N C14 HC14 SINGLE n 1.085 0.0150 0.944 0.0143 +O1N C16 H17 SINGLE n 1.092 0.0100 0.993 0.0145 +O1N C17 H18 SINGLE n 1.092 0.0100 0.972 0.0148 +O1N C17 H19 SINGLE n 1.092 0.0100 0.972 0.0148 +O1N C17 H20 SINGLE n 1.092 0.0100 0.972 0.0148 +O1N C18 H21 SINGLE n 1.092 0.0100 0.972 0.0148 +O1N C18 H22 SINGLE n 1.092 0.0100 0.972 0.0148 +O1N C18 H23 SINGLE n 1.092 0.0100 0.972 0.0148 +O1N C19 HC19 SINGLE n 1.085 0.0150 0.944 0.0143 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +O1N OS C1 N1 126.0405 5.0 +O1N OS C1 N2 126.0405 5.0 +O1N N1 C1 N2 107.919 3.00 +O1N N1 C2 H1 109.437 1.50 +O1N N1 C2 H2 109.437 1.50 +O1N N1 C2 H3 109.437 1.50 +O1N H1 C2 H2 109.440 1.50 +O1N H1 C2 H3 109.440 1.50 +O1N H2 C2 H3 109.440 1.50 +O1N C4 C3 C9 121.734 1.50 +O1N C4 C3 N1 108.121 3.00 +O1N C9 C3 N1 130.144 3.00 +O1N C3 C4 C6 121.734 1.50 +O1N C3 C4 N2 108.121 3.00 +O1N C6 C4 N2 130.144 3.00 +O1N N2 C5 H4 109.437 1.50 +O1N N2 C5 H5 109.437 1.50 +O1N N2 C5 H6 109.437 1.50 +O1N H4 C5 H5 109.440 1.50 +O1N H4 C5 H6 109.440 1.50 +O1N H5 C5 H6 109.440 1.50 +O1N C4 C6 C7 116.544 1.50 +O1N C4 C6 H7 121.842 1.50 +O1N C7 C6 H7 121.614 1.50 +O1N C6 C7 C8 121.722 1.50 +O1N C6 C7 H8 118.985 1.50 +O1N C8 C7 H8 119.293 1.50 +O1N C7 C8 C9 121.722 1.50 +O1N C7 C8 H9 119.293 1.50 +O1N C9 C8 H9 118.985 1.50 +O1N C3 C9 C8 116.544 1.50 +O1N C3 C9 H10 121.842 1.50 +O1N C8 C9 H10 121.614 1.50 +O1N C11 C10 C19 121.194 1.50 +O1N C11 C10 HC10 119.278 1.50 +O1N C19 C10 HC10 119.528 1.50 +O1N C10 C11 C12 121.074 1.75 +O1N C10 C11 C13 117.851 1.50 +O1N C12 C11 C13 121.074 1.75 +O1N C11 C12 H12 109.565 1.50 +O1N C11 C12 H13 109.565 1.50 +O1N C11 C12 H14 109.565 1.50 +O1N H12 C12 H13 109.334 1.91 +O1N H12 C12 H14 109.334 1.91 +O1N H13 C12 H14 109.334 1.91 +O1N C11 C13 C14 121.194 1.50 +O1N C11 C13 HC13 119.278 1.50 +O1N C14 C13 HC13 119.528 1.50 +O1N C13 C14 C15 120.951 1.50 +O1N C13 C14 HC14 119.591 1.50 +O1N C15 C14 HC14 119.452 1.50 +O1N C14 C15 C16 121.065 1.83 +O1N C14 C15 C19 117.870 1.50 +O1N C16 C15 C19 121.065 1.83 +O1N C15 C16 C17 111.981 3.00 +O1N C15 C16 C18 111.981 3.00 +O1N C15 C16 H17 106.823 3.00 +O1N C17 C16 C18 110.205 1.68 +O1N C17 C16 H17 107.636 1.50 +O1N C18 C16 H17 107.636 1.50 +O1N C16 C17 H18 109.530 1.50 +O1N C16 C17 H19 109.530 1.50 +O1N C16 C17 H20 109.530 1.50 +O1N H18 C17 H19 109.394 1.50 +O1N H18 C17 H20 109.394 1.50 +O1N H19 C17 H20 109.394 1.50 +O1N C16 C18 H21 109.530 1.50 +O1N C16 C18 H22 109.530 1.50 +O1N C16 C18 H23 109.530 1.50 +O1N H21 C18 H22 109.394 1.50 +O1N H21 C18 H23 109.394 1.50 +O1N H22 C18 H23 109.394 1.50 +O1N C10 C19 C15 120.951 1.50 +O1N C10 C19 HC19 119.591 1.50 +O1N C15 C19 HC19 119.452 1.50 +O1N C1 N1 C2 124.858 3.00 +O1N C1 N1 C3 107.919 3.00 +O1N C2 N1 C3 127.223 2.32 +O1N C1 N2 C4 107.919 3.00 +O1N C1 N2 C5 124.858 3.00 +O1N C4 N2 C5 127.223 2.32 +O1N C1 OS C10 109.02 5.0 +O1N C1 OS C11 87.36 5.0 +O1N C1 OS C13 94.54 5.0 +O1N C1 OS C14 124.73 5.0 +O1N C1 OS C15 160.93 5.0 +O1N C1 OS C19 145.44 5.0 +O1N C1 OS CL1 89.66 5.0 +O1N C1 OS CL2 89.63 5.0 +O1N C10 OS C11 36.71 5.0 +O1N C10 OS C13 66.46 5.0 +O1N C10 OS C14 78.61 5.0 +O1N C10 OS C15 66.46 5.0 +O1N C10 OS C19 37.18 5.0 +O1N C10 OS CL1 160.85 5.0 +O1N C10 OS CL2 94.54 5.0 +O1N C11 OS C13 37.17 5.0 +O1N C11 OS C14 66.62 5.0 +O1N C11 OS C15 78.66 5.0 +O1N C11 OS C19 66.67 5.0 +O1N C11 OS CL1 145.43 5.0 +O1N C11 OS CL2 124.76 5.0 +O1N C13 OS C14 36.66 5.0 +O1N C13 OS C15 66.5 5.0 +O1N C13 OS C19 78.64 5.0 +O1N C13 OS CL1 109.01 5.0 +O1N C13 OS CL2 160.89 5.0 +O1N C14 OS C15 37.24 5.0 +O1N C14 OS C19 66.66 5.0 +O1N C14 OS CL1 87.38 5.0 +O1N C14 OS CL2 145.46 5.0 +O1N C15 OS C19 36.68 5.0 +O1N C15 OS CL1 94.51 5.0 +O1N C15 OS CL2 108.97 5.0 +O1N C19 OS CL1 124.72 5.0 +O1N C19 OS CL2 87.36 5.0 +O1N CL1 OS CL2 89.63 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +O1N const_0 N2 C1 N1 C2 180.000 0.0 1 +O1N const_1 N1 C1 N2 C5 180.000 0.0 1 +O1N sp2_sp3_1 C10 C11 C12 H12 150.000 20.0 6 +O1N const_2 C12 C11 C13 C14 180.000 0.0 1 +O1N const_3 C11 C13 C14 C15 0.000 0.0 1 +O1N const_4 C13 C14 C15 C16 180.000 0.0 1 +O1N sp2_sp3_2 C14 C15 C16 C17 -90.000 20.0 6 +O1N const_5 C16 C15 C19 C10 180.000 0.0 1 +O1N sp3_sp3_1 C18 C16 C17 H18 60.000 10.0 3 +O1N sp3_sp3_2 C17 C16 C18 H21 180.000 10.0 3 +O1N sp2_sp3_3 C1 N1 C2 H1 150.000 20.0 6 +O1N const_6 C4 C3 N1 C2 180.000 0.0 1 +O1N const_7 C9 C3 C4 C6 0.000 0.0 1 +O1N const_8 C4 C3 C9 C8 0.000 0.0 1 +O1N const_9 C3 C4 N2 C5 180.000 0.0 1 +O1N const_10 C3 C4 C6 C7 0.000 0.0 1 +O1N sp2_sp3_4 C1 N2 C5 H4 150.000 20.0 6 +O1N const_11 C4 C6 C7 C8 0.000 0.0 1 +O1N const_12 C6 C7 C8 C9 0.000 0.0 1 +O1N const_13 C7 C8 C9 C3 0.000 0.0 1 +O1N const_14 C19 C10 C11 C12 180.000 0.0 1 +O1N const_15 C11 C10 C19 C15 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +O1N chir_1 C16 C15 C17 C18 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +O1N plan-4 OS 0.060 +O1N plan-4 C1 0.060 +O1N plan-4 N1 0.060 +O1N plan-4 N2 0.060 +O1N plan-1 C1 0.020 +O1N plan-1 C2 0.020 +O1N plan-1 C3 0.020 +O1N plan-1 C4 0.020 +O1N plan-1 C5 0.020 +O1N plan-1 C6 0.020 +O1N plan-1 C9 0.020 +O1N plan-1 N1 0.020 +O1N plan-1 N2 0.020 +O1N plan-2 C10 0.020 +O1N plan-2 C11 0.020 +O1N plan-2 C12 0.020 +O1N plan-2 C13 0.020 +O1N plan-2 C14 0.020 +O1N plan-2 C15 0.020 +O1N plan-2 C16 0.020 +O1N plan-2 C19 0.020 +O1N plan-2 HC10 0.020 +O1N plan-2 HC13 0.020 +O1N plan-2 HC14 0.020 +O1N plan-2 HC19 0.020 +O1N plan-3 C3 0.020 +O1N plan-3 C4 0.020 +O1N plan-3 C6 0.020 +O1N plan-3 C7 0.020 +O1N plan-3 C8 0.020 +O1N plan-3 C9 0.020 +O1N plan-3 H10 0.020 +O1N plan-3 H7 0.020 +O1N plan-3 H8 0.020 +O1N plan-3 H9 0.020 +O1N plan-3 N1 0.020 +O1N plan-3 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +O1N ring-1 C1 NO +O1N ring-1 C3 NO +O1N ring-1 C4 NO +O1N ring-1 N1 NO +O1N ring-1 N2 NO +O1N ring-2 C10 YES +O1N ring-2 C11 YES +O1N ring-2 C13 YES +O1N ring-2 C14 YES +O1N ring-2 C15 YES +O1N ring-2 C19 YES +O1N ring-3 C3 YES +O1N ring-3 C4 YES +O1N ring-3 C6 YES +O1N ring-3 C7 YES +O1N ring-3 C8 YES +O1N ring-3 C9 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +O1N acedrg 311 'dictionary generator' +O1N 'acedrg_database' 12 'data source' +O1N rdkit 2019.09.1 'Chemoinformatics tool' +O1N servalcat 0.4.93 'optimization tool' +O1N metalCoord 0.1.63 'metal coordination analysis' diff --git a/o/O39.cif b/o/O39.cif new file mode 100644 index 000000000..bb96e7084 --- /dev/null +++ b/o/O39.cif @@ -0,0 +1,831 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +O39 O39 . NON-POLYMER 98 58 . + +data_comp_O39 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +O39 IR07 IR07 IR IR 2.00 -27.627 -15.085 -11.699 +O39 C13 C13 C CR66 0 -25.709 -12.866 -12.779 +O39 C15 C15 C CR6 -1 -27.791 -14.130 -9.807 +O39 C16 C16 C CR16 0 -28.489 -12.980 -7.393 +O39 C17 C17 C CR16 0 -27.038 -14.363 -8.659 +O39 C18 C18 C CR6 0 -28.875 -13.274 -9.787 +O39 C01 C01 C CR16 0 -28.166 -17.728 -13.283 +O39 C02 C02 C CR16 0 -26.854 -16.783 -15.507 +O39 C03 C03 C CR6 -1 -27.469 -16.521 -13.203 +O39 C04 C04 C CR16 0 -28.210 -18.444 -14.446 +O39 C05 C05 C CR16 0 -27.557 -17.973 -15.563 +O39 C06 C06 C CR6 0 -26.811 -16.016 -14.316 +O39 C09 C09 C CR66 0 -24.740 -12.365 -13.684 +O39 C11 C11 C CR16 0 -25.132 -14.267 -15.054 +O39 C19 C19 C CR16 0 -29.232 -12.715 -8.529 +O39 C20 C20 C CR16 0 -27.395 -13.812 -7.460 +O39 C21 C21 C CR6 0 -29.588 -13.081 -11.088 +O39 C22 C22 C CR66 0 -30.903 -12.591 -13.457 +O39 C24 C24 C CR16 0 -30.478 -11.972 -11.208 +O39 C26 C26 C CR66 0 -29.989 -13.664 -13.292 +O39 C27 C27 C CR16 0 -29.437 -18.097 -8.407 +O39 C28 C28 C CR16 0 -29.836 -16.446 -10.047 +O39 C29 C29 C CR6 0 -27.725 -17.342 -9.892 +O39 C30 C30 C CR16 0 -28.128 -18.148 -8.830 +O39 C32 C32 C CR6 0 -26.328 -17.304 -10.400 +O39 C33 C33 C CR6 0 -23.824 -17.104 -11.503 +O39 C36 C36 C CR16 0 -24.214 -18.285 -10.914 +O39 C37 C37 C CR16 0 -24.736 -16.075 -11.506 +O39 C38 C38 C CH2 0 -22.461 -16.913 -12.130 +O39 C40 C40 C CR16 0 -25.311 -10.940 -11.375 +O39 C41 C41 C CR16 0 -24.358 -10.455 -12.272 +O39 C42 C42 C CR16 0 -24.079 -11.145 -13.407 +O39 C44 C44 C CR16 0 -30.441 -14.294 -15.588 +O39 C45 C45 C CR16 0 -31.336 -13.236 -15.734 +O39 C48 C48 C C 0 -20.419 -16.859 -10.591 +O39 C49 C49 C CH2 0 -20.114 -18.343 -10.741 +O39 C50 C50 C CH2 0 -18.870 -18.897 -10.040 +O39 C52 C52 C CH2 0 -19.904 -21.502 -9.322 +O39 C54 C54 C CR6 0 -19.309 -22.145 -10.556 +O39 C55 C55 C CR16 0 -20.054 -22.338 -11.719 +O39 C56 C56 C CR16 0 -17.987 -22.567 -10.577 +O39 C58 C58 C CR16 0 -18.177 -23.309 -12.750 +O39 C59 C59 C CR16 0 -19.487 -22.924 -12.823 +O39 C08 C08 C CR6 0 -26.092 -14.725 -14.107 +O39 C12 C12 C CR16 0 -24.468 -13.108 -14.841 +O39 C25 C25 C CR16 0 -31.128 -11.740 -12.369 +O39 C31 C31 C CR16 0 -30.305 -17.227 -9.016 +O39 C35 C35 C CR16 0 -25.478 -18.407 -10.375 +O39 C39 C39 C CR16 0 -25.972 -12.108 -11.619 +O39 C43 C43 C CR16 0 -29.787 -14.503 -14.409 +O39 C46 C46 C CR16 0 -31.563 -12.396 -14.693 +O39 N10 N10 N NRD6 1 -26.380 -14.043 -13.003 +O39 N14 N14 N NRD6 1 -28.556 -16.446 -10.464 +O39 N23 N23 N NRD6 1 -29.311 -13.886 -12.111 +O39 N34 N34 N NRD6 1 -25.989 -16.172 -11.044 +O39 N47 N47 N NH1 0 -21.473 -16.323 -11.223 +O39 N57 N57 N NRD6 0 -17.423 -23.142 -11.655 +O39 O53 O53 O O 0 -19.704 -16.142 -9.873 +O39 S51 S51 S S2 0 -19.220 -19.968 -8.617 +O39 H1 H1 H H 0 -28.733 -12.592 -6.568 +O39 H2 H2 H H 0 -26.294 -14.936 -8.685 +O39 H3 H3 H H 0 -28.622 -18.072 -12.538 +O39 H4 H4 H H 0 -26.425 -16.481 -16.287 +O39 H5 H5 H H 0 -28.684 -19.257 -14.484 +O39 H6 H6 H H 0 -27.586 -18.468 -16.366 +O39 H7 H7 H H 0 -24.948 -14.777 -15.822 +O39 H8 H8 H H 0 -29.973 -12.142 -8.450 +O39 H9 H9 H H 0 -26.891 -13.993 -6.685 +O39 H10 H10 H H 0 -30.628 -11.406 -10.475 +O39 H11 H11 H H 0 -29.732 -18.654 -7.705 +O39 H12 H12 H H 0 -30.432 -15.838 -10.456 +O39 H13 H13 H H 0 -27.520 -18.745 -8.423 +O39 H14 H14 H H 0 -23.617 -19.016 -10.879 +O39 H15 H15 H H 0 -24.473 -15.274 -11.915 +O39 H16 H16 H H 0 -22.139 -17.778 -12.460 +O39 H17 H17 H H 0 -22.555 -16.324 -12.909 +O39 H18 H18 H H 0 -25.506 -10.451 -10.591 +O39 H19 H19 H H 0 -23.912 -9.642 -12.093 +O39 H20 H20 H H 0 -23.432 -10.817 -14.006 +O39 H21 H21 H H 0 -30.284 -14.876 -16.315 +O39 H22 H22 H H 0 -31.782 -13.103 -16.555 +O39 H23 H23 H H 0 -20.039 -18.552 -11.696 +O39 H24 H24 H H 0 -20.896 -18.851 -10.436 +O39 H25 H25 H H 0 -18.305 -18.153 -9.738 +O39 H26 H26 H H 0 -18.348 -19.413 -10.695 +O39 H27 H27 H H 0 -19.846 -22.233 -8.668 +O39 H28 H28 H H 0 -20.844 -21.369 -9.576 +O39 H29 H29 H H 0 -20.958 -22.068 -11.757 +O39 H30 H30 H H 0 -17.458 -22.447 -9.801 +O39 H31 H31 H H 0 -17.782 -23.711 -13.504 +O39 H32 H32 H H 0 -19.988 -23.057 -13.611 +O39 H33 H33 H H 0 -23.829 -12.797 -15.461 +O39 H34 H34 H H 0 -31.734 -11.022 -12.449 +O39 H35 H35 H H 0 -31.206 -17.173 -8.742 +O39 H36 H36 H H 0 -25.745 -19.215 -9.967 +O39 H37 H37 H H 0 -26.595 -12.405 -11.014 +O39 H38 H38 H H 0 -29.216 -15.208 -14.341 +O39 H39 H39 H H 0 -32.170 -11.685 -14.793 +O39 H40 H40 H H 0 -21.604 -15.459 -11.074 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +O39 C13 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +O39 C15 C[6](C[6]C[6a]C[6])(C[6]C[6]H){1|N<2>,2|C<3>,2|H<1>} +O39 C16 C[6](C[6]C[6]H)2(H){1|C<2>,1|C<3>,1|H<1>} +O39 C17 C[6](C[6]C[6]H)(C[6]C[6])(H){1|H<1>,2|C<3>} +O39 C18 C[6](C[6a]C[6a]N[6a])(C[6]C[6]H)(C[6]C[6]){3|C<3>,3|H<1>} +O39 C01 C[6](C[6]C[6]H)(C[6]C[6])(H){1|H<1>,2|C<3>} +O39 C02 C[6](C[6]C[6a]C[6])(C[6]C[6]H)(H){1|H<1>,1|N<2>,2|C<3>} +O39 C03 C[6](C[6]C[6a]C[6])(C[6]C[6]H){1|N<2>,2|C<3>,2|H<1>} +O39 C04 C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>} +O39 C05 C[6](C[6]C[6]H)2(H){1|C<2>,1|C<3>,1|H<1>} +O39 C06 C[6](C[6a]C[6a]N[6a])(C[6]C[6]H)(C[6]C[6]){3|C<3>,3|H<1>} +O39 C09 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{2|C<3>,3|H<1>} +O39 C11 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C[6])(H){1|C<2>,3|C<3>} +O39 C19 C[6](C[6]C[6a]C[6])(C[6]C[6]H)(H){1|H<1>,1|N<2>,2|C<3>} +O39 C20 C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>} +O39 C21 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(C[6]C[6]2){2|H<1>,4|C<3>} +O39 C22 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{2|C<3>,3|H<1>} +O39 C24 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C[6])(H){1|C<2>,3|C<3>} +O39 C26 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +O39 C27 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +O39 C28 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +O39 C29 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +O39 C30 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +O39 C32 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +O39 C33 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CHHN){1|C<3>,1|H<1>} +O39 C36 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +O39 C37 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +O39 C38 C(C[6a]C[6a]2)(NCH)(H)2 +O39 C40 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +O39 C41 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +O39 C42 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +O39 C44 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +O39 C45 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +O39 C48 C(CCHH)(NCH)(O) +O39 C49 C(CHHS)(CNO)(H)2 +O39 C50 C(CCHH)(SC)(H)2 +O39 C52 C(C[6a]C[6a]2)(SC)(H)2 +O39 C54 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CHHS){1|C<3>,1|H<1>} +O39 C55 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|N<2>,2|H<1>} +O39 C56 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +O39 C58 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +O39 C59 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|C<4>} +O39 C08 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(C[6]C[6]2){2|H<1>,4|C<3>} +O39 C12 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +O39 C25 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +O39 C31 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +O39 C35 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,2|C<3>} +O39 C39 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +O39 C43 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +O39 C46 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +O39 N10 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[6]){1|C<2>,2|H<1>,4|C<3>} +O39 N14 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +O39 N23 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[6]){1|C<2>,2|H<1>,4|C<3>} +O39 N34 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +O39 N47 N(CC[6a]HH)(CCO)(H) +O39 N57 N[6a](C[6a]C[6a]H)2{1|C<3>,1|C<4>,1|H<1>} +O39 O53 O(CCN) +O39 S51 S(CC[6a]HH)(CCHH) +O39 H1 H(C[6]C[6]2) +O39 H2 H(C[6]C[6]2) +O39 H3 H(C[6]C[6]2) +O39 H4 H(C[6]C[6]2) +O39 H5 H(C[6]C[6]2) +O39 H6 H(C[6]C[6]2) +O39 H7 H(C[6a]C[6a]2) +O39 H8 H(C[6]C[6]2) +O39 H9 H(C[6]C[6]2) +O39 H10 H(C[6a]C[6a]2) +O39 H11 H(C[6a]C[6a]2) +O39 H12 H(C[6a]C[6a]N[6a]) +O39 H13 H(C[6a]C[6a]2) +O39 H14 H(C[6a]C[6a]2) +O39 H15 H(C[6a]C[6a]N[6a]) +O39 H16 H(CC[6a]HN) +O39 H17 H(CC[6a]HN) +O39 H18 H(C[6a]C[6a]2) +O39 H19 H(C[6a]C[6a]2) +O39 H20 H(C[6a]C[6a,6a]C[6a]) +O39 H21 H(C[6a]C[6a]2) +O39 H22 H(C[6a]C[6a]2) +O39 H23 H(CCCH) +O39 H24 H(CCCH) +O39 H25 H(CCHS) +O39 H26 H(CCHS) +O39 H27 H(CC[6a]HS) +O39 H28 H(CC[6a]HS) +O39 H29 H(C[6a]C[6a]2) +O39 H30 H(C[6a]C[6a]N[6a]) +O39 H31 H(C[6a]C[6a]N[6a]) +O39 H32 H(C[6a]C[6a]2) +O39 H33 H(C[6a]C[6a,6a]C[6a]) +O39 H34 H(C[6a]C[6a,6a]C[6a]) +O39 H35 H(C[6a]C[6a]2) +O39 H36 H(C[6a]C[6a]2) +O39 H37 H(C[6a]C[6a,6a]C[6a]) +O39 H38 H(C[6a]C[6a,6a]C[6a]) +O39 H39 H(C[6a]C[6a,6a]C[6a]) +O39 H40 H(NCC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +O39 C03 IR07 SINGLE n 2.04 0.04 2.04 0.04 +O39 N10 IR07 SINGLE n 2.03 0.02 2.03 0.02 +O39 N23 IR07 SINGLE n 2.03 0.02 2.03 0.02 +O39 N34 IR07 SINGLE n 2.03 0.02 2.03 0.02 +O39 IR07 C15 SINGLE n 2.07 0.05 2.07 0.05 +O39 IR07 N14 SINGLE n 2.03 0.02 2.03 0.02 +O39 C44 C45 DOUBLE y 1.401 0.0145 1.401 0.0145 +O39 C45 C46 SINGLE y 1.360 0.0112 1.360 0.0112 +O39 C44 C43 SINGLE y 1.364 0.0110 1.364 0.0110 +O39 C02 C05 DOUBLE y 1.385 0.0154 1.385 0.0154 +O39 C04 C05 SINGLE y 1.385 0.0190 1.385 0.0190 +O39 C02 C06 SINGLE y 1.395 0.0195 1.395 0.0195 +O39 C22 C46 DOUBLE y 1.414 0.0112 1.414 0.0112 +O39 C11 C12 DOUBLE y 1.361 0.0130 1.361 0.0130 +O39 C11 C08 SINGLE y 1.413 0.0135 1.413 0.0135 +O39 C26 C43 DOUBLE y 1.410 0.0138 1.410 0.0138 +O39 C09 C12 SINGLE y 1.409 0.0100 1.409 0.0100 +O39 C01 C04 DOUBLE y 1.374 0.0200 1.374 0.0200 +O39 C06 C08 SINGLE n 1.479 0.0129 1.479 0.0129 +O39 C03 C06 DOUBLE y 1.385 0.0200 1.385 0.0200 +O39 C22 C26 SINGLE y 1.418 0.0100 1.418 0.0100 +O39 C22 C25 SINGLE y 1.409 0.0100 1.409 0.0100 +O39 C08 N10 DOUBLE y 1.316 0.0100 1.316 0.0100 +O39 C26 N23 SINGLE y 1.361 0.0100 1.361 0.0100 +O39 C09 C42 DOUBLE y 1.414 0.0112 1.414 0.0112 +O39 C13 C09 SINGLE y 1.418 0.0100 1.418 0.0100 +O39 C41 C42 SINGLE y 1.360 0.0112 1.360 0.0112 +O39 C01 C03 SINGLE y 1.385 0.0200 1.385 0.0200 +O39 C58 C59 SINGLE y 1.371 0.0187 1.371 0.0187 +O39 C55 C59 DOUBLE y 1.378 0.0184 1.378 0.0184 +O39 C38 N47 SINGLE n 1.457 0.0115 1.457 0.0115 +O39 C33 C38 SINGLE n 1.510 0.0100 1.510 0.0100 +O39 C24 C25 DOUBLE y 1.361 0.0130 1.361 0.0130 +O39 C58 N57 DOUBLE y 1.337 0.0200 1.337 0.0200 +O39 C13 N10 SINGLE y 1.361 0.0100 1.361 0.0100 +O39 C13 C39 DOUBLE y 1.410 0.0138 1.410 0.0138 +O39 C21 N23 DOUBLE y 1.316 0.0100 1.316 0.0100 +O39 C48 N47 SINGLE n 1.330 0.0100 1.330 0.0100 +O39 C33 C37 SINGLE y 1.377 0.0187 1.377 0.0187 +O39 C37 N34 DOUBLE y 1.335 0.0100 1.335 0.0100 +O39 C33 C36 DOUBLE y 1.379 0.0157 1.379 0.0157 +O39 C40 C41 DOUBLE y 1.401 0.0145 1.401 0.0145 +O39 C54 C55 SINGLE y 1.393 0.0100 1.393 0.0100 +O39 C56 N57 SINGLE y 1.342 0.0145 1.342 0.0145 +O39 C21 C24 SINGLE y 1.413 0.0135 1.413 0.0135 +O39 C32 N34 SINGLE y 1.345 0.0100 1.345 0.0100 +O39 C18 C21 SINGLE n 1.479 0.0129 1.479 0.0129 +O39 C48 O53 DOUBLE n 1.234 0.0183 1.234 0.0183 +O39 C48 C49 SINGLE n 1.512 0.0100 1.512 0.0100 +O39 C36 C35 SINGLE y 1.382 0.0100 1.382 0.0100 +O39 C40 C39 SINGLE y 1.364 0.0110 1.364 0.0110 +O39 C49 C50 SINGLE n 1.520 0.0159 1.520 0.0159 +O39 C54 C56 DOUBLE y 1.386 0.0114 1.386 0.0114 +O39 C52 C54 SINGLE n 1.509 0.0108 1.509 0.0108 +O39 C32 C35 DOUBLE y 1.389 0.0100 1.389 0.0100 +O39 C29 C32 SINGLE n 1.483 0.0121 1.483 0.0121 +O39 C15 C18 DOUBLE y 1.385 0.0200 1.385 0.0200 +O39 C18 C19 SINGLE y 1.395 0.0195 1.395 0.0195 +O39 C15 C17 SINGLE y 1.385 0.0200 1.385 0.0200 +O39 C50 S51 SINGLE n 1.814 0.0100 1.814 0.0100 +O39 C29 N14 DOUBLE y 1.344 0.0153 1.344 0.0153 +O39 C28 N14 SINGLE y 1.341 0.0174 1.341 0.0174 +O39 C29 C30 SINGLE y 1.384 0.0155 1.384 0.0155 +O39 C28 C31 DOUBLE y 1.376 0.0147 1.376 0.0147 +O39 C52 S51 SINGLE n 1.820 0.0100 1.820 0.0100 +O39 C16 C19 DOUBLE y 1.385 0.0154 1.385 0.0154 +O39 C27 C30 DOUBLE y 1.379 0.0146 1.379 0.0146 +O39 C17 C20 DOUBLE y 1.374 0.0200 1.374 0.0200 +O39 C27 C31 SINGLE y 1.373 0.0140 1.373 0.0140 +O39 C16 C20 SINGLE y 1.385 0.0190 1.385 0.0190 +O39 C16 H1 SINGLE n 1.085 0.0150 0.944 0.0200 +O39 C17 H2 SINGLE n 1.085 0.0150 0.942 0.0200 +O39 C01 H3 SINGLE n 1.085 0.0150 0.942 0.0200 +O39 C02 H4 SINGLE n 1.085 0.0150 0.941 0.0110 +O39 C04 H5 SINGLE n 1.085 0.0150 0.942 0.0165 +O39 C05 H6 SINGLE n 1.085 0.0150 0.944 0.0200 +O39 C11 H7 SINGLE n 1.085 0.0150 0.942 0.0173 +O39 C19 H8 SINGLE n 1.085 0.0150 0.941 0.0110 +O39 C20 H9 SINGLE n 1.085 0.0150 0.942 0.0165 +O39 C24 H10 SINGLE n 1.085 0.0150 0.942 0.0173 +O39 C27 H11 SINGLE n 1.085 0.0150 0.943 0.0195 +O39 C28 H12 SINGLE n 1.085 0.0150 0.944 0.0200 +O39 C30 H13 SINGLE n 1.085 0.0150 0.944 0.0200 +O39 C36 H14 SINGLE n 1.085 0.0150 0.944 0.0143 +O39 C37 H15 SINGLE n 1.085 0.0150 0.947 0.0200 +O39 C38 H16 SINGLE n 1.092 0.0100 0.981 0.0141 +O39 C38 H17 SINGLE n 1.092 0.0100 0.981 0.0141 +O39 C40 H18 SINGLE n 1.085 0.0150 0.944 0.0200 +O39 C41 H19 SINGLE n 1.085 0.0150 0.944 0.0200 +O39 C42 H20 SINGLE n 1.085 0.0150 0.941 0.0175 +O39 C44 H21 SINGLE n 1.085 0.0150 0.944 0.0200 +O39 C45 H22 SINGLE n 1.085 0.0150 0.944 0.0200 +O39 C49 H23 SINGLE n 1.092 0.0100 0.981 0.0172 +O39 C49 H24 SINGLE n 1.092 0.0100 0.981 0.0172 +O39 C50 H25 SINGLE n 1.092 0.0100 0.983 0.0118 +O39 C50 H26 SINGLE n 1.092 0.0100 0.983 0.0118 +O39 C52 H27 SINGLE n 1.092 0.0100 0.982 0.0200 +O39 C52 H28 SINGLE n 1.092 0.0100 0.982 0.0200 +O39 C55 H29 SINGLE n 1.085 0.0150 0.944 0.0143 +O39 C56 H30 SINGLE n 1.085 0.0150 0.947 0.0200 +O39 C58 H31 SINGLE n 1.085 0.0150 0.942 0.0182 +O39 C59 H32 SINGLE n 1.085 0.0150 0.943 0.0128 +O39 C12 H33 SINGLE n 1.085 0.0150 0.943 0.0174 +O39 C25 H34 SINGLE n 1.085 0.0150 0.943 0.0174 +O39 C31 H35 SINGLE n 1.085 0.0150 0.943 0.0187 +O39 C35 H36 SINGLE n 1.085 0.0150 0.944 0.0130 +O39 C39 H37 SINGLE n 1.085 0.0150 0.944 0.0200 +O39 C43 H38 SINGLE n 1.085 0.0150 0.944 0.0200 +O39 C46 H39 SINGLE n 1.085 0.0150 0.941 0.0175 +O39 N47 H40 SINGLE n 1.013 0.0120 0.885 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +O39 IR07 C03 C06 120.0315 5.0 +O39 IR07 C03 C01 120.0315 5.0 +O39 IR07 N10 C08 120.6750 5.0 +O39 IR07 N10 C13 120.6750 5.0 +O39 IR07 N23 C26 120.6750 5.0 +O39 IR07 N23 C21 120.6750 5.0 +O39 IR07 N34 C37 121.0015 5.0 +O39 IR07 N34 C32 121.0015 5.0 +O39 IR07 C15 C18 120.0315 5.0 +O39 IR07 C15 C17 120.0315 5.0 +O39 IR07 N14 C29 121.2895 5.0 +O39 IR07 N14 C28 121.2895 5.0 +O39 C09 C13 N10 122.089 1.50 +O39 C09 C13 C39 119.291 1.50 +O39 N10 C13 C39 118.620 1.50 +O39 C18 C15 C17 119.937 3.00 +O39 C19 C16 C20 119.862 1.50 +O39 C19 C16 H1 120.103 1.50 +O39 C20 C16 H1 120.035 3.00 +O39 C15 C17 C20 119.937 3.00 +O39 C15 C17 H2 120.128 3.00 +O39 C20 C17 H2 119.935 3.00 +O39 C21 C18 C15 118.728 3.00 +O39 C21 C18 C19 121.335 3.00 +O39 C15 C18 C19 119.937 3.00 +O39 C04 C01 C03 119.937 3.00 +O39 C04 C01 H3 119.935 3.00 +O39 C03 C01 H3 120.128 3.00 +O39 C05 C02 C06 120.350 1.50 +O39 C05 C02 H4 119.236 1.50 +O39 C06 C02 H4 120.414 3.00 +O39 C06 C03 C01 119.937 3.00 +O39 C05 C04 C01 119.968 3.00 +O39 C05 C04 H5 119.938 3.00 +O39 C01 C04 H5 120.102 3.00 +O39 C02 C05 C04 119.862 1.50 +O39 C02 C05 H6 120.103 1.50 +O39 C04 C05 H6 120.035 3.00 +O39 C02 C06 C08 121.335 3.00 +O39 C02 C06 C03 119.937 3.00 +O39 C08 C06 C03 118.728 3.00 +O39 C12 C09 C42 122.216 1.50 +O39 C12 C09 C13 118.733 1.50 +O39 C42 C09 C13 119.051 1.50 +O39 C12 C11 C08 119.316 1.50 +O39 C12 C11 H7 120.770 1.50 +O39 C08 C11 H7 119.914 1.50 +O39 C18 C19 C16 120.350 1.50 +O39 C18 C19 H8 120.414 3.00 +O39 C16 C19 H8 119.236 1.50 +O39 C17 C20 C16 119.968 3.00 +O39 C17 C20 H9 120.102 3.00 +O39 C16 C20 H9 119.938 3.00 +O39 N23 C21 C24 121.270 2.04 +O39 N23 C21 C18 116.696 2.50 +O39 C24 C21 C18 122.034 3.00 +O39 C46 C22 C26 119.051 1.50 +O39 C46 C22 C25 122.216 1.50 +O39 C26 C22 C25 118.733 1.50 +O39 C25 C24 C21 119.316 1.50 +O39 C25 C24 H10 120.770 1.50 +O39 C21 C24 H10 119.914 1.50 +O39 C43 C26 C22 119.291 1.50 +O39 C43 C26 N23 118.620 1.50 +O39 C22 C26 N23 122.089 1.50 +O39 C30 C27 C31 119.277 1.50 +O39 C30 C27 H11 120.268 1.50 +O39 C31 C27 H11 120.455 1.50 +O39 N14 C28 C31 123.665 1.50 +O39 N14 C28 H12 117.868 1.86 +O39 C31 C28 H12 118.470 1.50 +O39 C32 C29 N14 116.581 1.50 +O39 C32 C29 C30 121.334 1.50 +O39 N14 C29 C30 122.085 1.50 +O39 C29 C30 C27 119.060 1.50 +O39 C29 C30 H13 120.367 1.50 +O39 C27 C30 H13 120.573 1.50 +O39 N34 C32 C35 121.995 1.50 +O39 N34 C32 C29 116.626 1.50 +O39 C35 C32 C29 121.379 1.50 +O39 C38 C33 C37 120.828 1.50 +O39 C38 C33 C36 122.157 1.50 +O39 C37 C33 C36 117.015 1.50 +O39 C33 C36 C35 120.688 1.50 +O39 C33 C36 H14 119.815 1.50 +O39 C35 C36 H14 119.496 1.50 +O39 C33 C37 N34 123.061 1.50 +O39 C33 C37 H15 118.500 1.50 +O39 N34 C37 H15 118.439 1.50 +O39 N47 C38 C33 113.441 1.50 +O39 N47 C38 H16 108.941 1.50 +O39 N47 C38 H17 108.941 1.50 +O39 C33 C38 H16 108.985 1.50 +O39 C33 C38 H17 108.985 1.50 +O39 H16 C38 H17 107.905 1.50 +O39 C41 C40 C39 120.745 1.50 +O39 C41 C40 H18 119.708 1.50 +O39 C39 C40 H18 119.546 1.50 +O39 C42 C41 C40 120.348 1.50 +O39 C42 C41 H19 119.842 1.50 +O39 C40 C41 H19 119.812 1.50 +O39 C09 C42 C41 120.320 1.50 +O39 C09 C42 H20 119.930 1.50 +O39 C41 C42 H20 119.750 1.50 +O39 C45 C44 C43 120.745 1.50 +O39 C45 C44 H21 119.708 1.50 +O39 C43 C44 H21 119.546 1.50 +O39 C44 C45 C46 120.348 1.50 +O39 C44 C45 H22 119.812 1.50 +O39 C46 C45 H22 119.842 1.50 +O39 N47 C48 O53 122.644 1.50 +O39 N47 C48 C49 116.257 2.17 +O39 O53 C48 C49 121.099 1.50 +O39 C48 C49 C50 112.601 2.12 +O39 C48 C49 H23 109.085 1.50 +O39 C48 C49 H24 109.085 1.50 +O39 C50 C49 H23 109.166 1.50 +O39 C50 C49 H24 109.166 1.50 +O39 H23 C49 H24 106.957 3.00 +O39 C49 C50 S51 113.373 3.00 +O39 C49 C50 H25 108.964 1.50 +O39 C49 C50 H26 108.964 1.50 +O39 S51 C50 H25 108.772 1.50 +O39 S51 C50 H26 108.772 1.50 +O39 H25 C50 H26 107.881 1.50 +O39 C54 C52 S51 113.672 3.00 +O39 C54 C52 H27 100.201 1.50 +O39 C54 C52 H28 100.201 1.50 +O39 S51 C52 H27 108.732 1.50 +O39 S51 C52 H28 108.732 1.50 +O39 H27 C52 H28 108.038 1.50 +O39 C55 C54 C56 117.478 1.50 +O39 C55 C54 C52 120.847 1.54 +O39 C56 C54 C52 121.674 1.50 +O39 C59 C55 C54 122.622 3.00 +O39 C59 C55 H29 118.920 1.50 +O39 C54 C55 H29 118.457 3.00 +O39 N57 C56 C54 121.059 3.00 +O39 N57 C56 H30 119.076 1.50 +O39 C54 C56 H30 119.864 1.92 +O39 C59 C58 N57 123.049 2.84 +O39 C59 C58 H31 118.690 1.50 +O39 N57 C58 H31 118.262 1.50 +O39 C58 C59 C55 118.643 1.50 +O39 C58 C59 H32 120.663 1.50 +O39 C55 C59 H32 120.694 1.50 +O39 C11 C08 C06 122.034 3.00 +O39 C11 C08 N10 121.270 2.04 +O39 C06 C08 N10 116.696 2.50 +O39 C11 C12 C09 119.942 1.50 +O39 C11 C12 H33 120.400 1.64 +O39 C09 C12 H33 119.658 1.50 +O39 C22 C25 C24 119.942 1.50 +O39 C22 C25 H34 119.658 1.50 +O39 C24 C25 H34 120.400 1.64 +O39 C28 C31 C27 118.494 1.50 +O39 C28 C31 H35 120.683 1.50 +O39 C27 C31 H35 120.818 1.50 +O39 C36 C35 C32 119.243 1.50 +O39 C36 C35 H36 120.391 1.50 +O39 C32 C35 H36 120.366 1.50 +O39 C13 C39 C40 120.245 1.50 +O39 C13 C39 H37 119.624 1.50 +O39 C40 C39 H37 120.128 1.50 +O39 C44 C43 C26 120.245 1.50 +O39 C44 C43 H38 120.128 1.50 +O39 C26 C43 H38 119.624 1.50 +O39 C45 C46 C22 120.320 1.50 +O39 C45 C46 H39 119.750 1.50 +O39 C22 C46 H39 119.930 1.50 +O39 C08 N10 C13 118.650 1.50 +O39 C29 N14 C28 117.421 1.50 +O39 C26 N23 C21 118.650 1.50 +O39 C37 N34 C32 117.997 1.50 +O39 C38 N47 C48 122.965 2.13 +O39 C38 N47 H40 118.591 3.00 +O39 C48 N47 H40 118.443 2.87 +O39 C58 N57 C56 117.148 1.50 +O39 C50 S51 C52 101.782 3.00 +O39 C03 IR07 N34 90.13 5.32 +O39 C03 IR07 N10 90.13 5.32 +O39 C03 IR07 N23 90.13 5.32 +O39 C03 IR07 N14 90.13 5.32 +O39 C03 IR07 C15 180.0 7.9 +O39 N34 IR07 N10 90.06 6.08 +O39 N34 IR07 N23 180.0 6.97 +O39 N34 IR07 N14 90.06 6.08 +O39 N34 IR07 C15 90.13 5.32 +O39 N10 IR07 N23 90.06 6.08 +O39 N10 IR07 N14 180.0 6.97 +O39 N10 IR07 C15 90.13 5.32 +O39 N23 IR07 N14 90.06 6.08 +O39 N23 IR07 C15 90.13 5.32 +O39 N14 IR07 C15 90.13 5.32 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +O39 const_0 C12 C09 C13 N10 0.000 0.0 1 +O39 const_1 C09 C13 C39 C40 0.000 0.0 1 +O39 const_2 C09 C13 N10 C08 0.000 0.0 1 +O39 sp2_sp2_1 C02 C06 C08 C11 180.000 5.0 2 +O39 const_3 C12 C09 C42 C41 180.000 0.0 1 +O39 const_4 C42 C09 C12 C11 180.000 0.0 1 +O39 const_5 C06 C08 C11 C12 180.000 0.0 1 +O39 const_6 C08 C11 C12 C09 0.000 0.0 1 +O39 const_7 N23 C21 C24 C25 0.000 0.0 1 +O39 const_8 C24 C21 N23 C26 0.000 0.0 1 +O39 const_9 C46 C22 C26 C43 0.000 0.0 1 +O39 const_10 C46 C22 C25 C24 180.000 0.0 1 +O39 const_11 C26 C22 C46 C45 0.000 0.0 1 +O39 const_12 C21 C24 C25 C22 0.000 0.0 1 +O39 const_13 C22 C26 C43 C44 0.000 0.0 1 +O39 const_14 C43 C26 N23 C21 180.000 0.0 1 +O39 const_15 C31 C27 C30 C29 0.000 0.0 1 +O39 const_16 C30 C27 C31 C28 0.000 0.0 1 +O39 const_17 C18 C15 C17 C20 0.000 0.0 1 +O39 const_18 C17 C15 C18 C21 180.000 0.0 1 +O39 const_19 N14 C28 C31 C27 0.000 0.0 1 +O39 const_20 C31 C28 N14 C29 0.000 0.0 1 +O39 const_21 C32 C29 C30 C27 180.000 0.0 1 +O39 sp2_sp2_2 N14 C29 C32 N34 180.000 5.0 2 +O39 const_22 C32 C29 N14 C28 180.000 0.0 1 +O39 const_23 N34 C32 C35 C36 0.000 0.0 1 +O39 const_24 C35 C32 N34 C37 0.000 0.0 1 +O39 const_25 C38 C33 C36 C35 180.000 0.0 1 +O39 const_26 C38 C33 C37 N34 180.000 0.0 1 +O39 sp2_sp3_1 C37 C33 C38 N47 -90.000 20.0 6 +O39 const_27 C32 C35 C36 C33 0.000 0.0 1 +O39 const_28 C33 C37 N34 C32 0.000 0.0 1 +O39 sp2_sp3_2 C48 N47 C38 C33 120.000 20.0 6 +O39 const_29 C39 C40 C41 C42 0.000 0.0 1 +O39 const_30 C13 C39 C40 C41 0.000 0.0 1 +O39 const_31 C40 C41 C42 C09 0.000 0.0 1 +O39 const_32 C20 C16 C19 C18 0.000 0.0 1 +O39 const_33 C19 C16 C20 C17 0.000 0.0 1 +O39 const_34 C43 C44 C45 C46 0.000 0.0 1 +O39 const_35 C26 C43 C44 C45 0.000 0.0 1 +O39 const_36 C44 C45 C46 C22 0.000 0.0 1 +O39 sp2_sp3_3 N47 C48 C49 C50 120.000 20.0 6 +O39 sp2_sp2_3 O53 C48 N47 C38 0.000 5.0 2 +O39 sp3_sp3_1 C48 C49 C50 S51 180.000 10.0 3 +O39 sp3_sp3_2 C49 C50 S51 C52 180.000 10.0 3 +O39 sp2_sp3_4 C55 C54 C52 S51 -90.000 20.0 6 +O39 sp3_sp3_3 C54 C52 S51 C50 180.000 10.0 3 +O39 const_37 C52 C54 C55 C59 180.000 0.0 1 +O39 const_38 C52 C54 C56 N57 180.000 0.0 1 +O39 const_39 C54 C55 C59 C58 0.000 0.0 1 +O39 const_40 C54 C56 N57 C58 0.000 0.0 1 +O39 const_41 C15 C17 C20 C16 0.000 0.0 1 +O39 const_42 N57 C58 C59 C55 0.000 0.0 1 +O39 const_43 C59 C58 N57 C56 0.000 0.0 1 +O39 const_44 C11 C08 N10 C13 0.000 0.0 1 +O39 const_45 C21 C18 C19 C16 180.000 0.0 1 +O39 sp2_sp2_4 C15 C18 C21 N23 180.000 5.0 2 +O39 const_46 C04 C01 C03 C06 0.000 0.0 1 +O39 const_47 C03 C01 C04 C05 0.000 0.0 1 +O39 const_48 C05 C02 C06 C08 180.000 0.0 1 +O39 const_49 C06 C02 C05 C04 0.000 0.0 1 +O39 const_50 C01 C03 C06 C02 0.000 0.0 1 +O39 const_51 C01 C04 C05 C02 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +O39 plan-12 IR07 0.060 +O39 plan-12 C03 0.060 +O39 plan-12 C06 0.060 +O39 plan-12 C01 0.060 +O39 plan-13 IR07 0.060 +O39 plan-13 N10 0.060 +O39 plan-13 C08 0.060 +O39 plan-13 C13 0.060 +O39 plan-14 IR07 0.060 +O39 plan-14 N23 0.060 +O39 plan-14 C26 0.060 +O39 plan-14 C21 0.060 +O39 plan-15 IR07 0.060 +O39 plan-15 N34 0.060 +O39 plan-15 C37 0.060 +O39 plan-15 C32 0.060 +O39 plan-16 IR07 0.060 +O39 plan-16 C15 0.060 +O39 plan-16 C18 0.060 +O39 plan-16 C17 0.060 +O39 plan-17 IR07 0.060 +O39 plan-17 N14 0.060 +O39 plan-17 C29 0.060 +O39 plan-17 C28 0.060 +O39 plan-1 C06 0.020 +O39 plan-1 C08 0.020 +O39 plan-1 C09 0.020 +O39 plan-1 C11 0.020 +O39 plan-1 C12 0.020 +O39 plan-1 C13 0.020 +O39 plan-1 C39 0.020 +O39 plan-1 C42 0.020 +O39 plan-1 H33 0.020 +O39 plan-1 H7 0.020 +O39 plan-1 N10 0.020 +O39 plan-2 C09 0.020 +O39 plan-2 C12 0.020 +O39 plan-2 C13 0.020 +O39 plan-2 C39 0.020 +O39 plan-2 C40 0.020 +O39 plan-2 C41 0.020 +O39 plan-2 C42 0.020 +O39 plan-2 H18 0.020 +O39 plan-2 H19 0.020 +O39 plan-2 H20 0.020 +O39 plan-2 H37 0.020 +O39 plan-2 N10 0.020 +O39 plan-3 C01 0.020 +O39 plan-3 C02 0.020 +O39 plan-3 C03 0.020 +O39 plan-3 C04 0.020 +O39 plan-3 C05 0.020 +O39 plan-3 C06 0.020 +O39 plan-3 C08 0.020 +O39 plan-3 H3 0.020 +O39 plan-3 H4 0.020 +O39 plan-3 H5 0.020 +O39 plan-3 H6 0.020 +O39 plan-4 C15 0.020 +O39 plan-4 C16 0.020 +O39 plan-4 C17 0.020 +O39 plan-4 C18 0.020 +O39 plan-4 C19 0.020 +O39 plan-4 C20 0.020 +O39 plan-4 C21 0.020 +O39 plan-4 H1 0.020 +O39 plan-4 H2 0.020 +O39 plan-4 H8 0.020 +O39 plan-4 H9 0.020 +O39 plan-5 C18 0.020 +O39 plan-5 C21 0.020 +O39 plan-5 C22 0.020 +O39 plan-5 C24 0.020 +O39 plan-5 C25 0.020 +O39 plan-5 C26 0.020 +O39 plan-5 C43 0.020 +O39 plan-5 C46 0.020 +O39 plan-5 H10 0.020 +O39 plan-5 H34 0.020 +O39 plan-5 N23 0.020 +O39 plan-6 C22 0.020 +O39 plan-6 C25 0.020 +O39 plan-6 C26 0.020 +O39 plan-6 C43 0.020 +O39 plan-6 C44 0.020 +O39 plan-6 C45 0.020 +O39 plan-6 C46 0.020 +O39 plan-6 H21 0.020 +O39 plan-6 H22 0.020 +O39 plan-6 H38 0.020 +O39 plan-6 H39 0.020 +O39 plan-6 N23 0.020 +O39 plan-7 C27 0.020 +O39 plan-7 C28 0.020 +O39 plan-7 C29 0.020 +O39 plan-7 C30 0.020 +O39 plan-7 C31 0.020 +O39 plan-7 C32 0.020 +O39 plan-7 H11 0.020 +O39 plan-7 H12 0.020 +O39 plan-7 H13 0.020 +O39 plan-7 H35 0.020 +O39 plan-7 N14 0.020 +O39 plan-8 C29 0.020 +O39 plan-8 C32 0.020 +O39 plan-8 C33 0.020 +O39 plan-8 C35 0.020 +O39 plan-8 C36 0.020 +O39 plan-8 C37 0.020 +O39 plan-8 C38 0.020 +O39 plan-8 H14 0.020 +O39 plan-8 H15 0.020 +O39 plan-8 H36 0.020 +O39 plan-8 N34 0.020 +O39 plan-9 C52 0.020 +O39 plan-9 C54 0.020 +O39 plan-9 C55 0.020 +O39 plan-9 C56 0.020 +O39 plan-9 C58 0.020 +O39 plan-9 C59 0.020 +O39 plan-9 H29 0.020 +O39 plan-9 H30 0.020 +O39 plan-9 H31 0.020 +O39 plan-9 H32 0.020 +O39 plan-9 N57 0.020 +O39 plan-10 C48 0.020 +O39 plan-10 C49 0.020 +O39 plan-10 N47 0.020 +O39 plan-10 O53 0.020 +O39 plan-11 C38 0.020 +O39 plan-11 C48 0.020 +O39 plan-11 H40 0.020 +O39 plan-11 N47 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +O39 ring-1 C13 YES +O39 ring-1 C09 YES +O39 ring-1 C11 YES +O39 ring-1 C08 YES +O39 ring-1 C12 YES +O39 ring-1 N10 YES +O39 ring-2 C13 YES +O39 ring-2 C09 YES +O39 ring-2 C40 YES +O39 ring-2 C41 YES +O39 ring-2 C42 YES +O39 ring-2 C39 YES +O39 ring-3 C01 NO +O39 ring-3 C02 NO +O39 ring-3 C03 NO +O39 ring-3 C04 NO +O39 ring-3 C05 NO +O39 ring-3 C06 NO +O39 ring-4 C15 NO +O39 ring-4 C16 NO +O39 ring-4 C17 NO +O39 ring-4 C18 NO +O39 ring-4 C19 NO +O39 ring-4 C20 NO +O39 ring-5 C21 YES +O39 ring-5 C22 YES +O39 ring-5 C24 YES +O39 ring-5 C26 YES +O39 ring-5 C25 YES +O39 ring-5 N23 YES +O39 ring-6 C22 YES +O39 ring-6 C26 YES +O39 ring-6 C44 YES +O39 ring-6 C45 YES +O39 ring-6 C43 YES +O39 ring-6 C46 YES +O39 ring-7 C27 YES +O39 ring-7 C28 YES +O39 ring-7 C29 YES +O39 ring-7 C30 YES +O39 ring-7 C31 YES +O39 ring-7 N14 YES +O39 ring-8 C32 YES +O39 ring-8 C33 YES +O39 ring-8 C36 YES +O39 ring-8 C37 YES +O39 ring-8 C35 YES +O39 ring-8 N34 YES +O39 ring-9 C54 YES +O39 ring-9 C55 YES +O39 ring-9 C56 YES +O39 ring-9 C58 YES +O39 ring-9 C59 YES +O39 ring-9 N57 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +O39 acedrg 312 'dictionary generator' +O39 'acedrg_database' 12 'data source' +O39 rdkit 2019.09.1 'Chemoinformatics tool' +O39 servalcat 0.4.93 'optimization tool' +O39 metalCoord 0.1.68 'metal coordination analysis' diff --git a/o/O3L.cif b/o/O3L.cif new file mode 100644 index 000000000..9018bb5ed --- /dev/null +++ b/o/O3L.cif @@ -0,0 +1,723 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +O3L O3L . NON-POLYMER 86 50 . + +data_comp_O3L +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +O3L IR07 IR07 IR IR 2.00 -26.778 -13.969 -12.811 +O3L C19 C19 C CR16 0 -28.237 -10.049 -13.016 +O3L C20 C20 C CR16 0 -29.512 -11.191 -14.693 +O3L C21 C21 C CR6 0 -26.673 -11.375 -11.503 +O3L C22 C22 C CR16 0 -24.830 -11.831 -9.532 +O3L C24 C24 C CR16 0 -26.291 -10.334 -10.655 +O3L C01 C01 C CR16 0 -24.548 -12.331 -14.129 +O3L C02 C02 C CR16 0 -24.905 -13.621 -16.548 +O3L C03 C03 C CR6 -1 -25.576 -13.261 -14.272 +O3L C04 C04 C CR16 0 -23.710 -12.053 -15.180 +O3L C05 C05 C CR16 0 -23.887 -12.697 -16.385 +O3L C06 C06 C CR6 0 -25.757 -13.915 -15.481 +O3L C08 C08 C CR6 0 -26.881 -14.896 -15.562 +O3L C09 C09 C CR16 0 -28.959 -16.675 -15.465 +O3L C11 C11 C CR16 0 -27.313 -15.525 -16.731 +O3L C12 C12 C CR16 0 -28.365 -16.415 -16.673 +O3L C13 C13 C CR16 0 -28.481 -16.031 -14.348 +O3L C15 C15 C CR6 -1 -28.021 -12.432 -13.266 +O3L C16 C16 C CR16 0 -29.155 -10.028 -14.052 +O3L C17 C17 C CR16 0 -28.959 -12.385 -14.300 +O3L C18 C18 C CR6 0 -27.676 -11.261 -12.604 +O3L C25 C25 C CR16 0 -25.358 -10.573 -9.668 +O3L C26 C26 C CR16 0 -25.254 -12.815 -10.393 +O3L C27 C27 C CR16 0 -29.421 -16.690 -9.685 +O3L C28 C28 C CR16 0 -29.211 -14.757 -11.020 +O3L C29 C29 C CR6 0 -27.354 -16.089 -10.733 +O3L C30 C30 C CR16 0 -28.094 -16.966 -9.936 +O3L C31 C31 C CR16 0 -29.993 -15.573 -10.237 +O3L C32 C32 C CR6 0 -25.916 -16.297 -11.080 +O3L C33 C33 C CR6 0 -23.267 -16.482 -11.812 +O3L C35 C35 C CR16 0 -25.066 -17.153 -10.383 +O3L C36 C36 C CR16 0 -23.745 -17.244 -10.771 +O3L C37 C37 C CR16 0 -24.168 -15.638 -12.438 +O3L C38 C38 C CH2 0 -21.822 -16.559 -12.251 +O3L C40 C40 C C 0 -19.757 -16.455 -10.701 +O3L C42 C42 C CH2 0 -18.827 -18.631 -9.713 +O3L C45 C45 C CR6 0 -19.648 -21.873 -9.846 +O3L C47 C47 C CR16 0 -18.436 -22.552 -9.910 +O3L C49 C49 C CR16 0 -18.922 -23.365 -12.013 +O3L C50 C50 C CR16 0 -20.131 -22.728 -12.040 +O3L N10 N10 N NRD6 1 -27.465 -15.152 -14.373 +O3L N14 N14 N NRD6 1 -27.921 -15.006 -11.297 +O3L N23 N23 N NRD6 1 -26.158 -12.614 -11.367 +O3L N34 N34 N NRD6 1 -25.451 -15.523 -12.079 +O3L N39 N39 N NH1 0 -20.893 -16.006 -11.258 +O3L C41 C41 C CH2 0 -19.198 -17.845 -10.968 +O3L C44 C44 C CH2 0 -20.050 -21.036 -8.651 +O3L C51 C51 C CR16 0 -20.490 -21.977 -10.950 +O3L N48 N48 N NRD6 0 -18.075 -23.291 -10.976 +O3L O46 O46 O O 0 -19.109 -15.696 -9.963 +O3L S43 S43 S S2 0 -20.272 -19.235 -8.794 +O3L H1 H1 H H 0 -28.007 -9.241 -12.589 +O3L H2 H2 H H 0 -30.138 -11.165 -15.400 +O3L H3 H3 H H 0 -24.192 -12.019 -8.864 +O3L H4 H4 H H 0 -26.658 -9.474 -10.755 +O3L H5 H5 H H 0 -24.416 -11.884 -13.311 +O3L H6 H6 H H 0 -25.006 -14.054 -17.379 +O3L H7 H7 H H 0 -23.015 -11.422 -15.082 +O3L H8 H8 H H 0 -23.310 -12.504 -17.108 +O3L H9 H9 H H 0 -29.678 -17.282 -15.400 +O3L H10 H10 H H 0 -26.903 -15.337 -17.557 +O3L H11 H11 H H 0 -28.670 -16.843 -17.456 +O3L H12 H12 H H 0 -28.892 -16.211 -13.523 +O3L H13 H13 H H 0 -29.538 -9.207 -14.321 +O3L H14 H14 H H 0 -29.213 -13.169 -14.751 +O3L H15 H15 H H 0 -25.087 -9.878 -9.091 +O3L H16 H16 H H 0 -24.889 -13.675 -10.296 +O3L H17 H17 H H 0 -29.930 -17.267 -9.140 +O3L H18 H18 H H 0 -29.606 -13.992 -11.405 +O3L H19 H19 H H 0 -27.693 -17.730 -9.560 +O3L H20 H20 H H 0 -30.899 -15.365 -10.080 +O3L H21 H21 H H 0 -25.386 -17.680 -9.670 +O3L H22 H22 H H 0 -23.166 -17.834 -10.316 +O3L H23 H23 H H 0 -23.854 -15.108 -13.152 +O3L H24 H24 H H 0 -21.712 -16.063 -13.091 +O3L H25 H25 H H 0 -21.604 -17.494 -12.431 +O3L H26 H26 H H 0 -18.293 -18.057 -9.120 +O3L H27 H27 H H 0 -18.267 -19.395 -9.972 +O3L H28 H28 H H 0 -17.838 -22.500 -9.178 +O3L H29 H29 H H 0 -18.668 -23.883 -12.758 +O3L H30 H30 H H 0 -20.702 -22.802 -12.787 +O3L H31 H31 H H 0 -21.145 -15.204 -10.973 +O3L H32 H32 H H 0 -18.403 -17.762 -11.536 +O3L H33 H33 H H 0 -19.836 -18.373 -11.483 +O3L H34 H34 H H 0 -19.353 -21.245 -7.991 +O3L H35 H35 H H 0 -20.892 -21.464 -8.379 +O3L H36 H36 H H 0 -21.321 -21.530 -10.951 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +O3L C19 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +O3L C20 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +O3L C21 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +O3L C22 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +O3L C24 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +O3L C01 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +O3L C02 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +O3L C03 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +O3L C04 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +O3L C05 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +O3L C06 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]){3|C<3>,3|H<1>} +O3L C08 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +O3L C09 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +O3L C11 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +O3L C12 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +O3L C13 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +O3L C15 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +O3L C16 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +O3L C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +O3L C18 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]){3|C<3>,3|H<1>} +O3L C25 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +O3L C26 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +O3L C27 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +O3L C28 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +O3L C29 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +O3L C30 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +O3L C31 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +O3L C32 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +O3L C33 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CHHN){1|C<3>,1|H<1>} +O3L C35 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,2|C<3>} +O3L C36 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +O3L C37 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +O3L C38 C(C[6a]C[6a]2)(NCH)(H)2 +O3L C40 C(CCHH)(NCH)(O) +O3L C42 C(CCHH)(SC)(H)2 +O3L C45 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CHHS){1|C<3>,1|H<1>} +O3L C47 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +O3L C49 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +O3L C50 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|C<4>} +O3L N10 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>} +O3L N14 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +O3L N23 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>} +O3L N34 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +O3L N39 N(CC[6a]HH)(CCO)(H) +O3L C41 C(CHHS)(CNO)(H)2 +O3L C44 C(C[6a]C[6a]2)(SC)(H)2 +O3L C51 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|N<2>,2|H<1>} +O3L N48 N[6a](C[6a]C[6a]H)2{1|C<3>,1|C<4>,1|H<1>} +O3L O46 O(CCN) +O3L S43 S(CC[6a]HH)(CCHH) +O3L H1 H(C[6a]C[6a]2) +O3L H2 H(C[6a]C[6a]2) +O3L H3 H(C[6a]C[6a]2) +O3L H4 H(C[6a]C[6a]2) +O3L H5 H(C[6a]C[6a]2) +O3L H6 H(C[6a]C[6a]2) +O3L H7 H(C[6a]C[6a]2) +O3L H8 H(C[6a]C[6a]2) +O3L H9 H(C[6a]C[6a]2) +O3L H10 H(C[6a]C[6a]2) +O3L H11 H(C[6a]C[6a]2) +O3L H12 H(C[6a]C[6a]N[6a]) +O3L H13 H(C[6a]C[6a]2) +O3L H14 H(C[6a]C[6a]2) +O3L H15 H(C[6a]C[6a]2) +O3L H16 H(C[6a]C[6a]N[6a]) +O3L H17 H(C[6a]C[6a]2) +O3L H18 H(C[6a]C[6a]N[6a]) +O3L H19 H(C[6a]C[6a]2) +O3L H20 H(C[6a]C[6a]2) +O3L H21 H(C[6a]C[6a]2) +O3L H22 H(C[6a]C[6a]2) +O3L H23 H(C[6a]C[6a]N[6a]) +O3L H24 H(CC[6a]HN) +O3L H25 H(CC[6a]HN) +O3L H26 H(CCHS) +O3L H27 H(CCHS) +O3L H28 H(C[6a]C[6a]N[6a]) +O3L H29 H(C[6a]C[6a]N[6a]) +O3L H30 H(C[6a]C[6a]2) +O3L H31 H(NCC) +O3L H32 H(CCCH) +O3L H33 H(CCCH) +O3L H34 H(CC[6a]HS) +O3L H35 H(CC[6a]HS) +O3L H36 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +O3L N10 IR07 SINGLE n 2.04 0.03 2.04 0.03 +O3L C03 IR07 SINGLE n 2.01 0.02 2.01 0.02 +O3L C15 IR07 SINGLE n 2.01 0.02 2.01 0.02 +O3L IR07 N34 SINGLE n 2.15 0.03 2.15 0.03 +O3L IR07 N14 SINGLE n 2.15 0.03 2.15 0.03 +O3L IR07 N23 SINGLE n 2.04 0.03 2.04 0.03 +O3L C11 C12 SINGLE y 1.380 0.0125 1.380 0.0125 +O3L C08 C11 DOUBLE y 1.389 0.0116 1.389 0.0116 +O3L C09 C12 DOUBLE y 1.373 0.0140 1.373 0.0140 +O3L C02 C05 DOUBLE y 1.385 0.0100 1.385 0.0100 +O3L C02 C06 SINGLE y 1.390 0.0141 1.390 0.0141 +O3L C04 C05 SINGLE y 1.376 0.0151 1.376 0.0151 +O3L C06 C08 SINGLE n 1.488 0.0100 1.488 0.0100 +O3L C08 N10 SINGLE y 1.348 0.0131 1.348 0.0131 +O3L C03 C06 DOUBLE y 1.391 0.0200 1.391 0.0200 +O3L C09 C13 SINGLE y 1.376 0.0147 1.376 0.0147 +O3L C01 C04 DOUBLE y 1.372 0.0133 1.372 0.0133 +O3L C20 C17 DOUBLE y 1.372 0.0133 1.372 0.0133 +O3L C20 C16 SINGLE y 1.376 0.0151 1.376 0.0151 +O3L C15 C17 SINGLE y 1.391 0.0200 1.391 0.0200 +O3L C13 N10 DOUBLE y 1.341 0.0161 1.341 0.0161 +O3L C19 C16 DOUBLE y 1.385 0.0100 1.385 0.0100 +O3L C01 C03 SINGLE y 1.391 0.0200 1.391 0.0200 +O3L C15 C18 DOUBLE y 1.391 0.0200 1.391 0.0200 +O3L C19 C18 SINGLE y 1.390 0.0141 1.390 0.0141 +O3L C21 C18 SINGLE n 1.488 0.0100 1.488 0.0100 +O3L C37 N34 DOUBLE y 1.335 0.0100 1.335 0.0100 +O3L C33 C37 SINGLE y 1.377 0.0187 1.377 0.0187 +O3L C49 C50 DOUBLE y 1.371 0.0187 1.371 0.0187 +O3L C50 C51 SINGLE y 1.378 0.0184 1.378 0.0184 +O3L C33 C38 SINGLE n 1.510 0.0100 1.510 0.0100 +O3L C38 N39 SINGLE n 1.457 0.0115 1.457 0.0115 +O3L C49 N48 SINGLE y 1.337 0.0200 1.337 0.0200 +O3L C32 N34 SINGLE y 1.345 0.0100 1.345 0.0100 +O3L C33 C36 DOUBLE y 1.379 0.0157 1.379 0.0157 +O3L C21 N23 DOUBLE y 1.348 0.0131 1.348 0.0131 +O3L C21 C24 SINGLE y 1.389 0.0116 1.389 0.0116 +O3L C28 N14 DOUBLE y 1.341 0.0174 1.341 0.0174 +O3L C29 N14 SINGLE y 1.344 0.0153 1.344 0.0153 +O3L C26 N23 SINGLE y 1.341 0.0161 1.341 0.0161 +O3L C28 C31 SINGLE y 1.376 0.0147 1.376 0.0147 +O3L C40 N39 SINGLE n 1.330 0.0100 1.330 0.0100 +O3L C29 C32 SINGLE n 1.483 0.0121 1.483 0.0121 +O3L C32 C35 DOUBLE y 1.389 0.0100 1.389 0.0100 +O3L C40 C41 SINGLE n 1.512 0.0100 1.512 0.0100 +O3L C42 C41 SINGLE n 1.520 0.0159 1.520 0.0159 +O3L C45 C51 DOUBLE y 1.393 0.0100 1.393 0.0100 +O3L C47 N48 DOUBLE y 1.342 0.0145 1.342 0.0145 +O3L C29 C30 DOUBLE y 1.384 0.0155 1.384 0.0155 +O3L C24 C25 DOUBLE y 1.380 0.0125 1.380 0.0125 +O3L C35 C36 SINGLE y 1.382 0.0100 1.382 0.0100 +O3L C40 O46 DOUBLE n 1.234 0.0183 1.234 0.0183 +O3L C27 C31 DOUBLE y 1.373 0.0140 1.373 0.0140 +O3L C22 C26 DOUBLE y 1.376 0.0147 1.376 0.0147 +O3L C27 C30 SINGLE y 1.379 0.0146 1.379 0.0146 +O3L C42 S43 SINGLE n 1.814 0.0100 1.814 0.0100 +O3L C45 C47 SINGLE y 1.386 0.0114 1.386 0.0114 +O3L C45 C44 SINGLE n 1.509 0.0108 1.509 0.0108 +O3L C22 C25 SINGLE y 1.373 0.0140 1.373 0.0140 +O3L C44 S43 SINGLE n 1.820 0.0100 1.820 0.0100 +O3L C19 H1 SINGLE n 1.085 0.0150 0.944 0.0162 +O3L C20 H2 SINGLE n 1.085 0.0150 0.944 0.0172 +O3L C22 H3 SINGLE n 1.085 0.0150 0.943 0.0187 +O3L C24 H4 SINGLE n 1.085 0.0150 0.943 0.0188 +O3L C01 H5 SINGLE n 1.085 0.0150 0.943 0.0200 +O3L C02 H6 SINGLE n 1.085 0.0150 0.944 0.0162 +O3L C04 H7 SINGLE n 1.085 0.0150 0.944 0.0172 +O3L C05 H8 SINGLE n 1.085 0.0150 0.945 0.0183 +O3L C09 H9 SINGLE n 1.085 0.0150 0.943 0.0187 +O3L C11 H10 SINGLE n 1.085 0.0150 0.943 0.0188 +O3L C12 H11 SINGLE n 1.085 0.0150 0.943 0.0195 +O3L C13 H12 SINGLE n 1.085 0.0150 0.944 0.0200 +O3L C16 H13 SINGLE n 1.085 0.0150 0.945 0.0183 +O3L C17 H14 SINGLE n 1.085 0.0150 0.943 0.0200 +O3L C25 H15 SINGLE n 1.085 0.0150 0.943 0.0195 +O3L C26 H16 SINGLE n 1.085 0.0150 0.944 0.0200 +O3L C27 H17 SINGLE n 1.085 0.0150 0.943 0.0195 +O3L C28 H18 SINGLE n 1.085 0.0150 0.944 0.0200 +O3L C30 H19 SINGLE n 1.085 0.0150 0.944 0.0200 +O3L C31 H20 SINGLE n 1.085 0.0150 0.943 0.0187 +O3L C35 H21 SINGLE n 1.085 0.0150 0.944 0.0130 +O3L C36 H22 SINGLE n 1.085 0.0150 0.944 0.0143 +O3L C37 H23 SINGLE n 1.085 0.0150 0.947 0.0200 +O3L C38 H24 SINGLE n 1.092 0.0100 0.981 0.0141 +O3L C38 H25 SINGLE n 1.092 0.0100 0.981 0.0141 +O3L C42 H26 SINGLE n 1.092 0.0100 0.983 0.0118 +O3L C42 H27 SINGLE n 1.092 0.0100 0.983 0.0118 +O3L C47 H28 SINGLE n 1.085 0.0150 0.947 0.0200 +O3L C49 H29 SINGLE n 1.085 0.0150 0.942 0.0182 +O3L C50 H30 SINGLE n 1.085 0.0150 0.943 0.0128 +O3L N39 H31 SINGLE n 1.013 0.0120 0.885 0.0200 +O3L C41 H32 SINGLE n 1.092 0.0100 0.981 0.0172 +O3L C41 H33 SINGLE n 1.092 0.0100 0.981 0.0172 +O3L C44 H34 SINGLE n 1.092 0.0100 0.982 0.0200 +O3L C44 H35 SINGLE n 1.092 0.0100 0.982 0.0200 +O3L C51 H36 SINGLE n 1.085 0.0150 0.944 0.0143 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +O3L IR07 N10 C08 121.0725 5.0 +O3L IR07 N10 C13 121.0725 5.0 +O3L IR07 C03 C06 119.9520 5.0 +O3L IR07 C03 C01 119.9520 5.0 +O3L IR07 C15 C17 119.9520 5.0 +O3L IR07 C15 C18 119.9520 5.0 +O3L IR07 N34 C37 121.0015 5.0 +O3L IR07 N34 C32 121.0015 5.0 +O3L IR07 N14 C28 121.2895 5.0 +O3L IR07 N14 C29 121.2895 5.0 +O3L IR07 N23 C21 121.0725 5.0 +O3L IR07 N23 C26 121.0725 5.0 +O3L C16 C19 C18 120.102 1.61 +O3L C16 C19 H1 119.774 1.50 +O3L C18 C19 H1 120.124 1.50 +O3L C17 C20 C16 119.321 1.50 +O3L C17 C20 H2 120.606 1.50 +O3L C16 C20 H2 120.072 1.50 +O3L C18 C21 N23 116.843 1.81 +O3L C18 C21 C24 121.708 1.50 +O3L N23 C21 C24 121.448 1.50 +O3L C26 C22 C25 118.490 1.50 +O3L C26 C22 H3 120.683 1.50 +O3L C25 C22 H3 120.818 1.50 +O3L C21 C24 C25 119.290 1.50 +O3L C21 C24 H4 120.202 1.50 +O3L C25 C24 H4 120.508 1.50 +O3L C04 C01 C03 120.096 2.08 +O3L C04 C01 H5 119.262 1.50 +O3L C03 C01 H5 120.641 1.50 +O3L C05 C02 C06 120.102 1.61 +O3L C05 C02 H6 119.774 1.50 +O3L C06 C02 H6 120.124 1.50 +O3L C06 C03 C01 120.096 3.00 +O3L C05 C04 C01 119.321 1.50 +O3L C05 C04 H7 120.072 1.50 +O3L C01 C04 H7 120.606 1.50 +O3L C02 C05 C04 120.288 1.50 +O3L C02 C05 H8 119.795 1.50 +O3L C04 C05 H8 119.917 1.50 +O3L C02 C06 C08 120.052 1.50 +O3L C02 C06 C03 120.096 2.08 +O3L C08 C06 C03 119.852 1.87 +O3L C11 C08 C06 121.708 1.50 +O3L C11 C08 N10 121.448 1.50 +O3L C06 C08 N10 116.843 1.81 +O3L C12 C09 C13 118.490 1.50 +O3L C12 C09 H9 120.818 1.50 +O3L C13 C09 H9 120.683 1.50 +O3L C12 C11 C08 119.290 1.50 +O3L C12 C11 H10 120.508 1.50 +O3L C08 C11 H10 120.202 1.50 +O3L C11 C12 C09 119.268 1.50 +O3L C11 C12 H11 120.272 1.50 +O3L C09 C12 H11 120.459 1.50 +O3L C09 C13 N10 123.660 1.50 +O3L C09 C13 H12 118.470 1.50 +O3L N10 C13 H12 117.868 1.86 +O3L C17 C15 C18 120.096 3.00 +O3L C20 C16 C19 120.288 1.50 +O3L C20 C16 H13 119.917 1.50 +O3L C19 C16 H13 119.795 1.50 +O3L C20 C17 C15 120.096 2.08 +O3L C20 C17 H14 119.262 1.50 +O3L C15 C17 H14 120.641 1.50 +O3L C15 C18 C19 120.096 2.08 +O3L C15 C18 C21 119.852 1.87 +O3L C19 C18 C21 120.052 1.50 +O3L C24 C25 C22 119.268 1.50 +O3L C24 C25 H15 120.272 1.50 +O3L C22 C25 H15 120.459 1.50 +O3L N23 C26 C22 123.660 1.50 +O3L N23 C26 H16 117.868 1.86 +O3L C22 C26 H16 118.470 1.50 +O3L C31 C27 C30 119.277 1.50 +O3L C31 C27 H17 120.455 1.50 +O3L C30 C27 H17 120.268 1.50 +O3L N14 C28 C31 123.665 1.50 +O3L N14 C28 H18 117.868 1.86 +O3L C31 C28 H18 118.470 1.50 +O3L N14 C29 C32 116.581 1.50 +O3L N14 C29 C30 122.085 1.50 +O3L C32 C29 C30 121.334 1.50 +O3L C29 C30 C27 119.060 1.50 +O3L C29 C30 H19 120.367 1.50 +O3L C27 C30 H19 120.573 1.50 +O3L C28 C31 C27 118.494 1.50 +O3L C28 C31 H20 120.683 1.50 +O3L C27 C31 H20 120.818 1.50 +O3L N34 C32 C29 116.626 1.50 +O3L N34 C32 C35 121.995 1.50 +O3L C29 C32 C35 121.379 1.50 +O3L C37 C33 C38 120.828 1.50 +O3L C37 C33 C36 117.015 1.50 +O3L C38 C33 C36 122.157 1.50 +O3L C32 C35 C36 119.243 1.50 +O3L C32 C35 H21 120.366 1.50 +O3L C36 C35 H21 120.391 1.50 +O3L C33 C36 C35 120.688 1.50 +O3L C33 C36 H22 119.815 1.50 +O3L C35 C36 H22 119.496 1.50 +O3L N34 C37 C33 123.061 1.50 +O3L N34 C37 H23 118.439 1.50 +O3L C33 C37 H23 118.500 1.50 +O3L C33 C38 N39 113.441 1.50 +O3L C33 C38 H24 108.985 1.50 +O3L C33 C38 H25 108.985 1.50 +O3L N39 C38 H24 108.941 1.50 +O3L N39 C38 H25 108.941 1.50 +O3L H24 C38 H25 107.905 1.50 +O3L N39 C40 C41 116.257 2.17 +O3L N39 C40 O46 122.644 1.50 +O3L C41 C40 O46 121.099 1.50 +O3L C41 C42 S43 113.373 3.00 +O3L C41 C42 H26 108.964 1.50 +O3L C41 C42 H27 108.964 1.50 +O3L S43 C42 H26 108.772 1.50 +O3L S43 C42 H27 108.772 1.50 +O3L H26 C42 H27 107.881 1.50 +O3L C51 C45 C47 117.478 1.50 +O3L C51 C45 C44 120.847 1.54 +O3L C47 C45 C44 121.674 1.50 +O3L N48 C47 C45 121.059 3.00 +O3L N48 C47 H28 119.076 1.50 +O3L C45 C47 H28 119.864 1.92 +O3L C50 C49 N48 123.049 2.84 +O3L C50 C49 H29 118.690 1.50 +O3L N48 C49 H29 118.262 1.50 +O3L C49 C50 C51 118.643 1.50 +O3L C49 C50 H30 120.663 1.50 +O3L C51 C50 H30 120.694 1.50 +O3L C08 N10 C13 117.855 1.50 +O3L C28 N14 C29 117.421 1.50 +O3L C21 N23 C26 117.855 1.50 +O3L C37 N34 C32 117.997 1.50 +O3L C38 N39 C40 122.965 2.13 +O3L C38 N39 H31 118.591 3.00 +O3L C40 N39 H31 118.443 2.87 +O3L C40 C41 C42 112.601 2.12 +O3L C40 C41 H32 109.085 1.50 +O3L C40 C41 H33 109.085 1.50 +O3L C42 C41 H32 109.166 1.50 +O3L C42 C41 H33 109.166 1.50 +O3L H32 C41 H33 106.957 3.00 +O3L C45 C44 S43 113.672 3.00 +O3L C45 C44 H34 100.201 1.50 +O3L C45 C44 H35 100.201 1.50 +O3L S43 C44 H34 108.732 1.50 +O3L S43 C44 H35 108.732 1.50 +O3L H34 C44 H35 108.038 1.50 +O3L C50 C51 C45 122.622 3.00 +O3L C50 C51 H36 118.920 1.50 +O3L C45 C51 H36 118.457 3.00 +O3L C49 N48 C47 117.148 1.50 +O3L C42 S43 C44 101.782 3.00 +O3L N14 IR07 N34 77.38 5.81 +O3L N14 IR07 C15 97.34 4.18 +O3L N14 IR07 N10 92.71 4.98 +O3L N14 IR07 N23 92.71 4.98 +O3L N14 IR07 C03 172.9 3.32 +O3L N34 IR07 C15 172.9 3.32 +O3L N34 IR07 N10 92.71 4.98 +O3L N34 IR07 N23 92.71 4.98 +O3L N34 IR07 C03 97.34 4.18 +O3L C15 IR07 N10 87.52 7.25 +O3L C15 IR07 N23 87.52 7.25 +O3L C15 IR07 C03 88.15 2.82 +O3L N10 IR07 N23 172.64 2.23 +O3L N10 IR07 C03 87.52 7.25 +O3L N23 IR07 C03 87.52 7.25 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +O3L const_0 C20 C16 C19 C18 0.000 0.0 1 +O3L const_1 C15 C18 C19 C16 0.000 0.0 1 +O3L sp2_sp2_1 C02 C06 C08 C11 180.000 5.0 2 +O3L const_2 C06 C08 C11 C12 180.000 0.0 1 +O3L const_3 C11 C08 N10 C13 0.000 0.0 1 +O3L const_4 C13 C09 C12 C11 0.000 0.0 1 +O3L const_5 C12 C09 C13 N10 0.000 0.0 1 +O3L const_6 C08 C11 C12 C09 0.000 0.0 1 +O3L const_7 C09 C13 N10 C08 0.000 0.0 1 +O3L const_8 C18 C15 C17 C20 0.000 0.0 1 +O3L const_9 C17 C15 C18 C19 0.000 0.0 1 +O3L const_10 C19 C16 C20 C17 0.000 0.0 1 +O3L const_11 C15 C17 C20 C16 0.000 0.0 1 +O3L const_12 C22 C26 N23 C21 0.000 0.0 1 +O3L const_13 C31 C27 C30 C29 0.000 0.0 1 +O3L const_14 C30 C27 C31 C28 0.000 0.0 1 +O3L const_15 N14 C28 C31 C27 0.000 0.0 1 +O3L const_16 C31 C28 N14 C29 0.000 0.0 1 +O3L const_17 N14 C29 C30 C27 0.000 0.0 1 +O3L sp2_sp2_2 N14 C29 C32 N34 180.000 5.0 2 +O3L const_18 C32 C29 N14 C28 180.000 0.0 1 +O3L const_19 N34 C32 C35 C36 0.000 0.0 1 +O3L const_20 C29 C32 N34 C37 180.000 0.0 1 +O3L const_21 C38 C33 C36 C35 180.000 0.0 1 +O3L const_22 C38 C33 C37 N34 180.000 0.0 1 +O3L sp2_sp3_1 C37 C33 C38 N39 -90.000 20.0 6 +O3L const_23 C32 C35 C36 C33 0.000 0.0 1 +O3L sp2_sp2_3 C15 C18 C21 N23 180.000 5.0 2 +O3L const_24 C18 C21 C24 C25 180.000 0.0 1 +O3L const_25 C18 C21 N23 C26 180.000 0.0 1 +O3L const_26 C33 C37 N34 C32 0.000 0.0 1 +O3L sp2_sp3_2 C40 N39 C38 C33 120.000 20.0 6 +O3L sp2_sp2_4 C41 C40 N39 C38 180.000 5.0 2 +O3L sp2_sp3_3 N39 C40 C41 C42 120.000 20.0 6 +O3L sp3_sp3_1 C40 C41 C42 S43 180.000 10.0 3 +O3L sp3_sp3_2 C41 C42 S43 C44 180.000 10.0 3 +O3L const_27 C44 C45 C47 N48 180.000 0.0 1 +O3L sp2_sp3_4 C51 C45 C44 S43 -90.000 20.0 6 +O3L const_28 C44 C45 C51 C50 180.000 0.0 1 +O3L const_29 C45 C47 N48 C49 0.000 0.0 1 +O3L const_30 N48 C49 C50 C51 0.000 0.0 1 +O3L const_31 C50 C49 N48 C47 0.000 0.0 1 +O3L const_32 C49 C50 C51 C45 0.000 0.0 1 +O3L const_33 C26 C22 C25 C24 0.000 0.0 1 +O3L const_34 C25 C22 C26 N23 0.000 0.0 1 +O3L sp3_sp3_3 C45 C44 S43 C42 180.000 10.0 3 +O3L const_35 C21 C24 C25 C22 0.000 0.0 1 +O3L const_36 C04 C01 C03 C06 0.000 0.0 1 +O3L const_37 C03 C01 C04 C05 0.000 0.0 1 +O3L const_38 C05 C02 C06 C08 180.000 0.0 1 +O3L const_39 C06 C02 C05 C04 0.000 0.0 1 +O3L const_40 C01 C03 C06 C02 0.000 0.0 1 +O3L const_41 C01 C04 C05 C02 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +O3L plan-10 IR07 0.060 +O3L plan-10 N10 0.060 +O3L plan-10 C08 0.060 +O3L plan-10 C13 0.060 +O3L plan-11 IR07 0.060 +O3L plan-11 C03 0.060 +O3L plan-11 C06 0.060 +O3L plan-11 C01 0.060 +O3L plan-12 IR07 0.060 +O3L plan-12 C15 0.060 +O3L plan-12 C17 0.060 +O3L plan-12 C18 0.060 +O3L plan-13 IR07 0.060 +O3L plan-13 N34 0.060 +O3L plan-13 C37 0.060 +O3L plan-13 C32 0.060 +O3L plan-14 IR07 0.060 +O3L plan-14 N14 0.060 +O3L plan-14 C28 0.060 +O3L plan-14 C29 0.060 +O3L plan-15 IR07 0.060 +O3L plan-15 N23 0.060 +O3L plan-15 C21 0.060 +O3L plan-15 C26 0.060 +O3L plan-1 C15 0.020 +O3L plan-1 C16 0.020 +O3L plan-1 C17 0.020 +O3L plan-1 C18 0.020 +O3L plan-1 C19 0.020 +O3L plan-1 C20 0.020 +O3L plan-1 C21 0.020 +O3L plan-1 H1 0.020 +O3L plan-1 H13 0.020 +O3L plan-1 H14 0.020 +O3L plan-1 H2 0.020 +O3L plan-2 C01 0.020 +O3L plan-2 C02 0.020 +O3L plan-2 C03 0.020 +O3L plan-2 C04 0.020 +O3L plan-2 C05 0.020 +O3L plan-2 C06 0.020 +O3L plan-2 C08 0.020 +O3L plan-2 H5 0.020 +O3L plan-2 H6 0.020 +O3L plan-2 H7 0.020 +O3L plan-2 H8 0.020 +O3L plan-3 C06 0.020 +O3L plan-3 C08 0.020 +O3L plan-3 C09 0.020 +O3L plan-3 C11 0.020 +O3L plan-3 C12 0.020 +O3L plan-3 C13 0.020 +O3L plan-3 H10 0.020 +O3L plan-3 H11 0.020 +O3L plan-3 H12 0.020 +O3L plan-3 H9 0.020 +O3L plan-3 N10 0.020 +O3L plan-4 C18 0.020 +O3L plan-4 C21 0.020 +O3L plan-4 C22 0.020 +O3L plan-4 C24 0.020 +O3L plan-4 C25 0.020 +O3L plan-4 C26 0.020 +O3L plan-4 H15 0.020 +O3L plan-4 H16 0.020 +O3L plan-4 H3 0.020 +O3L plan-4 H4 0.020 +O3L plan-4 N23 0.020 +O3L plan-5 C27 0.020 +O3L plan-5 C28 0.020 +O3L plan-5 C29 0.020 +O3L plan-5 C30 0.020 +O3L plan-5 C31 0.020 +O3L plan-5 C32 0.020 +O3L plan-5 H17 0.020 +O3L plan-5 H18 0.020 +O3L plan-5 H19 0.020 +O3L plan-5 H20 0.020 +O3L plan-5 N14 0.020 +O3L plan-6 C29 0.020 +O3L plan-6 C32 0.020 +O3L plan-6 C33 0.020 +O3L plan-6 C35 0.020 +O3L plan-6 C36 0.020 +O3L plan-6 C37 0.020 +O3L plan-6 C38 0.020 +O3L plan-6 H21 0.020 +O3L plan-6 H22 0.020 +O3L plan-6 H23 0.020 +O3L plan-6 N34 0.020 +O3L plan-7 C44 0.020 +O3L plan-7 C45 0.020 +O3L plan-7 C47 0.020 +O3L plan-7 C49 0.020 +O3L plan-7 C50 0.020 +O3L plan-7 C51 0.020 +O3L plan-7 H28 0.020 +O3L plan-7 H29 0.020 +O3L plan-7 H30 0.020 +O3L plan-7 H36 0.020 +O3L plan-7 N48 0.020 +O3L plan-8 C40 0.020 +O3L plan-8 C41 0.020 +O3L plan-8 N39 0.020 +O3L plan-8 O46 0.020 +O3L plan-9 C38 0.020 +O3L plan-9 C40 0.020 +O3L plan-9 H31 0.020 +O3L plan-9 N39 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +O3L ring-1 C19 YES +O3L ring-1 C20 YES +O3L ring-1 C15 YES +O3L ring-1 C16 YES +O3L ring-1 C17 YES +O3L ring-1 C18 YES +O3L ring-2 C01 YES +O3L ring-2 C02 YES +O3L ring-2 C03 YES +O3L ring-2 C04 YES +O3L ring-2 C05 YES +O3L ring-2 C06 YES +O3L ring-3 C08 YES +O3L ring-3 C09 YES +O3L ring-3 C11 YES +O3L ring-3 C12 YES +O3L ring-3 C13 YES +O3L ring-3 N10 YES +O3L ring-4 C21 YES +O3L ring-4 C22 YES +O3L ring-4 C24 YES +O3L ring-4 C25 YES +O3L ring-4 C26 YES +O3L ring-4 N23 YES +O3L ring-5 C27 YES +O3L ring-5 C28 YES +O3L ring-5 C29 YES +O3L ring-5 C30 YES +O3L ring-5 C31 YES +O3L ring-5 N14 YES +O3L ring-6 C32 YES +O3L ring-6 C33 YES +O3L ring-6 C35 YES +O3L ring-6 C36 YES +O3L ring-6 C37 YES +O3L ring-6 N34 YES +O3L ring-7 C45 YES +O3L ring-7 C47 YES +O3L ring-7 C49 YES +O3L ring-7 C50 YES +O3L ring-7 C51 YES +O3L ring-7 N48 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +O3L acedrg 311 'dictionary generator' +O3L 'acedrg_database' 12 'data source' +O3L rdkit 2019.09.1 'Chemoinformatics tool' +O3L servalcat 0.4.93 'optimization tool' +O3L metalCoord 0.1.63 'metal coordination analysis' diff --git a/o/O6T.cif b/o/O6T.cif new file mode 100644 index 000000000..b89e9b113 --- /dev/null +++ b/o/O6T.cif @@ -0,0 +1,629 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +O6T O6T "biotC4-1 cofactor" NON-POLYMER 80 43 . + +data_comp_O6T +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +O6T FE1 FE1 FE FE 4.00 -5.340 1.289 -17.389 +O6T C13 C13 C CR16 0 -5.596 -2.861 -14.399 +O6T C15 C15 C CR6 0 -5.052 -1.168 -16.034 +O6T C20 C20 C CH3 0 -7.666 0.129 -20.730 +O6T C21 C21 C CH3 0 -8.750 2.002 -19.396 +O6T C24 C24 C CH3 0 -4.921 4.282 -18.434 +O6T C11 C11 C C 0 -7.872 -3.822 -14.072 +O6T C12 C12 C CR6 0 -6.932 -2.874 -14.789 +O6T C14 C14 C CR16 0 -4.676 -2.031 -15.003 +O6T C18 C18 C C 0 -7.758 0.009 -18.291 +O6T C23 C23 C CT 0 -4.576 3.466 -19.701 +O6T C25 C25 C CH3 0 -4.188 4.476 -20.811 +O6T O3 O3 O O 0 -8.813 -0.521 -18.066 +O6T O6 O6 O O 0 -2.175 -0.382 -15.810 +O6T N7 N7 N N -1 -4.208 -0.278 -16.736 +O6T N4 N4 N N -1 -6.662 -0.257 -17.515 +O6T N6 N6 N N -1 -3.444 1.660 -18.407 +O6T N5 N5 N N -1 -6.310 1.712 -19.304 +O6T O4 O4 O O 0 -6.278 2.864 -21.236 +O6T O5 O5 O O 0 -2.442 2.543 -20.210 +O6T C16 C16 C CR6 0 -6.387 -1.162 -16.464 +O6T C27 C27 C CT 0 -2.313 0.892 -17.839 +O6T C30 C30 C C 0 -2.875 0.022 -16.699 +O6T C19 C19 C CT 0 -7.595 0.994 -19.466 +O6T C17 C17 C CR16 0 -7.315 -2.026 -15.828 +O6T C22 C22 C C 0 -5.792 2.632 -20.151 +O6T C29 C29 C CH3 0 -1.669 -0.109 -18.804 +O6T C26 C26 C C 0 -3.385 2.518 -19.450 +O6T C28 C28 C CH3 0 -1.282 1.875 -17.267 +O6T N3 N3 N NH1 0 -9.102 -4.026 -14.583 +O6T C10 C10 C CH2 0 -10.218 -4.634 -13.860 +O6T C9 C9 C CH2 0 -11.107 -3.595 -13.170 +O6T C8 C8 C CH2 0 -10.560 -3.007 -11.870 +O6T C6 C6 C CH2 0 -11.343 -1.815 -11.304 +O6T C5 C5 C CH1 0 -10.725 -1.114 -10.089 +O6T C2 C2 C CH1 0 -11.259 0.305 -9.681 +O6T N1 N1 N NH1 0 -12.698 0.471 -9.673 +O6T C1 C1 C CR5 0 -13.195 0.811 -8.470 +O6T O1 O1 O O 0 -14.389 1.023 -8.208 +O6T N2 N2 N NH1 0 -12.170 0.887 -7.603 +O6T C3 C3 C CH1 0 -10.893 0.549 -8.193 +O6T C4 C4 C CH2 0 -10.280 -0.722 -7.605 +O6T S1 S1 S S2 0 -10.934 -2.082 -8.563 +O6T O2 O2 O O 0 -7.536 -4.320 -12.991 +O6T H1 H1 H H 0 -5.305 -3.426 -13.704 +O6T H2 H2 H H 0 -6.909 -0.484 -20.728 +O6T H3 H3 H H 0 -7.627 0.682 -21.531 +O6T H4 H4 H H 0 -8.494 -0.386 -20.739 +O6T H5 H5 H H 0 -8.698 2.627 -20.141 +O6T H6 H6 H H 0 -8.675 2.495 -18.559 +O6T H7 H7 H H 0 -9.611 1.546 -19.422 +O6T H8 H8 H H 0 -4.140 4.790 -18.146 +O6T H9 H9 H H 0 -5.189 3.682 -17.718 +O6T H10 H10 H H 0 -5.655 4.894 -18.624 +O6T H11 H11 H H 0 -3.772 -2.041 -14.712 +O6T H12 H12 H H 0 -4.923 5.098 -20.968 +O6T H13 H13 H H 0 -3.994 4.001 -21.639 +O6T H14 H14 H H 0 -3.398 4.979 -20.541 +O6T H15 H15 H H 0 -8.204 -2.006 -16.114 +O6T H16 H16 H H 0 -1.233 0.353 -19.542 +O6T H17 H17 H H 0 -2.367 -0.689 -19.160 +O6T H18 H18 H H 0 -1.010 -0.653 -18.334 +O6T H19 H19 H H 0 -0.562 1.400 -16.812 +O6T H20 H20 H H 0 -1.734 2.456 -16.630 +O6T H21 H21 H H 0 -0.904 2.418 -17.983 +O6T H22 H22 H H 0 -9.277 -3.848 -15.410 +O6T H23 H23 H H 0 -9.877 -5.276 -13.204 +O6T H24 H24 H H 0 -10.768 -5.134 -14.497 +O6T H25 H25 H H 0 -11.978 -4.007 -12.980 +O6T H26 H26 H H 0 -11.269 -2.860 -13.802 +O6T H27 H27 H H 0 -9.630 -2.728 -12.021 +O6T H28 H28 H H 0 -10.539 -3.719 -11.194 +O6T H29 H29 H H 0 -12.238 -2.127 -11.055 +O6T H30 H30 H H 0 -11.454 -1.152 -12.018 +O6T H31 H31 H H 0 -9.742 -1.025 -10.259 +O6T H32 H32 H H 0 -10.849 0.999 -10.251 +O6T H33 H33 H H 0 -13.208 0.381 -10.364 +O6T H34 H34 H H 0 -12.281 1.118 -6.779 +O6T H35 H35 H H 0 -10.267 1.307 -8.108 +O6T H36 H36 H H 0 -9.293 -0.693 -7.671 +O6T H37 H37 H H 0 -10.530 -0.818 -6.652 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +O6T C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +O6T C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NC){1|C<3>,2|H<1>} +O6T C20 C(CCCN)(H)3 +O6T C21 C(CCCN)(H)3 +O6T C24 C(CC3)(H)3 +O6T C11 C(C[6a]C[6a]2)(NCH)(O) +O6T C12 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,1|H<1>,1|N<2>} +O6T C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|N<2>,2|C<3>} +O6T C18 C(NC[6a])(CCCN)(O) +O6T C23 C(CH3)2(CNO)2 +O6T C25 C(CC3)(H)3 +O6T O3 O(CCN) +O6T O6 O(CCN) +O6T N7 N(C[6a]C[6a]2)(CCO) +O6T N4 N(C[6a]C[6a]2)(CCO) +O6T N6 N(CC3)(CCO) +O6T N5 N(CC3)(CCO) +O6T O4 O(CCN) +O6T O5 O(CCN) +O6T C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NC){1|H<1>,2|C<3>} +O6T C27 C(CH3)2(CNO)(NC) +O6T C30 C(NC[6a])(CCCN)(O) +O6T C19 C(CH3)2(CNO)(NC) +O6T C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<2>} +O6T C22 C(CC3)(NC)(O) +O6T C29 C(CCCN)(H)3 +O6T C26 C(CC3)(NC)(O) +O6T C28 C(CCCN)(H)3 +O6T N3 N(CC[6a]O)(CCHH)(H) +O6T C10 C(CCHH)(NCH)(H)2 +O6T C9 C(CCHH)(CHHN)(H)2 +O6T C8 C(CC[5]HH)(CCHH)(H)2 +O6T C6 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +O6T C5 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +O6T C2 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +O6T N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +O6T C1 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +O6T O1 O(C[5]N[5]2) +O6T N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +O6T C3 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +O6T C4 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +O6T S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +O6T O2 O(CC[6a]N) +O6T H1 H(C[6a]C[6a]2) +O6T H2 H(CCHH) +O6T H3 H(CCHH) +O6T H4 H(CCHH) +O6T H5 H(CCHH) +O6T H6 H(CCHH) +O6T H7 H(CCHH) +O6T H8 H(CCHH) +O6T H9 H(CCHH) +O6T H10 H(CCHH) +O6T H11 H(C[6a]C[6a]2) +O6T H12 H(CCHH) +O6T H13 H(CCHH) +O6T H14 H(CCHH) +O6T H15 H(C[6a]C[6a]2) +O6T H16 H(CCHH) +O6T H17 H(CCHH) +O6T H18 H(CCHH) +O6T H19 H(CCHH) +O6T H20 H(CCHH) +O6T H21 H(CCHH) +O6T H22 H(NCC) +O6T H23 H(CCHN) +O6T H24 H(CCHN) +O6T H25 H(CCCH) +O6T H26 H(CCCH) +O6T H27 H(CCCH) +O6T H28 H(CCCH) +O6T H29 H(CC[5]CH) +O6T H30 H(CC[5]CH) +O6T H31 H(C[5]C[5,5]S[5]C) +O6T H32 H(C[5,5]C[5,5]C[5]N[5]) +O6T H33 H(N[5]C[5,5]C[5]) +O6T H34 H(N[5]C[5,5]C[5]) +O6T H35 H(C[5,5]C[5,5]C[5]N[5]) +O6T H36 H(C[5]C[5,5]S[5]H) +O6T H37 H(C[5]C[5,5]S[5]H) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +O6T N5 FE1 SINGLE n 2.06 0.12 2.06 0.12 +O6T N6 FE1 SINGLE n 2.06 0.12 2.06 0.12 +O6T FE1 N4 SINGLE n 2.06 0.12 2.06 0.12 +O6T FE1 N7 SINGLE n 2.06 0.12 2.06 0.12 +O6T C23 C25 SINGLE n 1.537 0.0100 1.537 0.0100 +O6T O4 C22 DOUBLE n 1.203 0.0145 1.203 0.0145 +O6T C20 C19 SINGLE n 1.524 0.0110 1.524 0.0110 +O6T C23 C22 SINGLE n 1.528 0.0108 1.528 0.0108 +O6T N5 C22 SINGLE n 1.337 0.0100 1.337 0.0100 +O6T C23 C26 SINGLE n 1.528 0.0108 1.528 0.0108 +O6T C24 C23 SINGLE n 1.537 0.0100 1.537 0.0100 +O6T O5 C26 DOUBLE n 1.203 0.0145 1.203 0.0145 +O6T N5 C19 SINGLE n 1.468 0.0100 1.468 0.0100 +O6T C21 C19 SINGLE n 1.524 0.0110 1.524 0.0110 +O6T C18 C19 SINGLE n 1.533 0.0111 1.533 0.0111 +O6T N6 C26 SINGLE n 1.337 0.0100 1.337 0.0100 +O6T C27 C29 SINGLE n 1.524 0.0110 1.524 0.0110 +O6T C18 O3 DOUBLE n 1.197 0.0120 1.197 0.0120 +O6T C18 N4 SINGLE n 1.357 0.0196 1.357 0.0196 +O6T N6 C27 SINGLE n 1.468 0.0100 1.468 0.0100 +O6T C27 C28 SINGLE n 1.524 0.0110 1.524 0.0110 +O6T C27 C30 SINGLE n 1.533 0.0111 1.533 0.0111 +O6T N4 C16 SINGLE n 1.410 0.0100 1.410 0.0100 +O6T N7 C30 SINGLE n 1.357 0.0196 1.357 0.0196 +O6T C15 N7 SINGLE n 1.410 0.0100 1.410 0.0100 +O6T O6 C30 DOUBLE n 1.197 0.0120 1.197 0.0120 +O6T C15 C16 DOUBLE y 1.404 0.0100 1.404 0.0100 +O6T C16 C17 SINGLE y 1.408 0.0200 1.408 0.0200 +O6T C15 C14 SINGLE y 1.395 0.0100 1.395 0.0100 +O6T C12 C17 DOUBLE y 1.390 0.0100 1.390 0.0100 +O6T C13 C14 DOUBLE y 1.379 0.0100 1.379 0.0100 +O6T C13 C12 SINGLE y 1.389 0.0100 1.389 0.0100 +O6T C11 C12 SINGLE n 1.501 0.0108 1.501 0.0108 +O6T C11 N3 SINGLE n 1.337 0.0100 1.337 0.0100 +O6T N3 C10 SINGLE n 1.457 0.0100 1.457 0.0100 +O6T C11 O2 DOUBLE n 1.230 0.0143 1.230 0.0143 +O6T C10 C9 SINGLE n 1.521 0.0200 1.521 0.0200 +O6T C9 C8 SINGLE n 1.524 0.0100 1.524 0.0100 +O6T C8 C6 SINGLE n 1.530 0.0100 1.530 0.0100 +O6T C6 C5 SINGLE n 1.519 0.0178 1.519 0.0178 +O6T C5 C2 SINGLE n 1.556 0.0200 1.556 0.0200 +O6T C5 S1 SINGLE n 1.818 0.0148 1.818 0.0148 +O6T C2 N1 SINGLE n 1.446 0.0100 1.446 0.0100 +O6T N1 C1 SINGLE n 1.346 0.0100 1.346 0.0100 +O6T C2 C3 SINGLE n 1.547 0.0194 1.547 0.0194 +O6T C4 S1 SINGLE n 1.787 0.0200 1.787 0.0200 +O6T C1 O1 DOUBLE n 1.240 0.0100 1.240 0.0100 +O6T C1 N2 SINGLE n 1.346 0.0100 1.346 0.0100 +O6T C3 C4 SINGLE n 1.529 0.0100 1.529 0.0100 +O6T N2 C3 SINGLE n 1.447 0.0100 1.447 0.0100 +O6T C13 H1 SINGLE n 1.085 0.0150 0.942 0.0169 +O6T C20 H2 SINGLE n 1.092 0.0100 0.974 0.0130 +O6T C20 H3 SINGLE n 1.092 0.0100 0.974 0.0130 +O6T C20 H4 SINGLE n 1.092 0.0100 0.974 0.0130 +O6T C21 H5 SINGLE n 1.092 0.0100 0.974 0.0130 +O6T C21 H6 SINGLE n 1.092 0.0100 0.974 0.0130 +O6T C21 H7 SINGLE n 1.092 0.0100 0.974 0.0130 +O6T C24 H8 SINGLE n 1.092 0.0100 0.974 0.0130 +O6T C24 H9 SINGLE n 1.092 0.0100 0.974 0.0130 +O6T C24 H10 SINGLE n 1.092 0.0100 0.974 0.0130 +O6T C14 H11 SINGLE n 1.085 0.0150 0.950 0.0100 +O6T C25 H12 SINGLE n 1.092 0.0100 0.974 0.0130 +O6T C25 H13 SINGLE n 1.092 0.0100 0.974 0.0130 +O6T C25 H14 SINGLE n 1.092 0.0100 0.974 0.0130 +O6T C17 H15 SINGLE n 1.085 0.0150 0.940 0.0194 +O6T C29 H16 SINGLE n 1.092 0.0100 0.974 0.0130 +O6T C29 H17 SINGLE n 1.092 0.0100 0.974 0.0130 +O6T C29 H18 SINGLE n 1.092 0.0100 0.974 0.0130 +O6T C28 H19 SINGLE n 1.092 0.0100 0.974 0.0130 +O6T C28 H20 SINGLE n 1.092 0.0100 0.974 0.0130 +O6T C28 H21 SINGLE n 1.092 0.0100 0.974 0.0130 +O6T N3 H22 SINGLE n 1.013 0.0120 0.868 0.0200 +O6T C10 H23 SINGLE n 1.092 0.0100 0.979 0.0175 +O6T C10 H24 SINGLE n 1.092 0.0100 0.979 0.0175 +O6T C9 H25 SINGLE n 1.092 0.0100 0.982 0.0161 +O6T C9 H26 SINGLE n 1.092 0.0100 0.982 0.0161 +O6T C8 H27 SINGLE n 1.092 0.0100 0.982 0.0163 +O6T C8 H28 SINGLE n 1.092 0.0100 0.982 0.0163 +O6T C6 H29 SINGLE n 1.092 0.0100 0.980 0.0163 +O6T C6 H30 SINGLE n 1.092 0.0100 0.980 0.0163 +O6T C5 H31 SINGLE n 1.092 0.0100 1.000 0.0100 +O6T C2 H32 SINGLE n 1.092 0.0100 0.987 0.0184 +O6T N1 H33 SINGLE n 1.013 0.0120 0.863 0.0172 +O6T N2 H34 SINGLE n 1.013 0.0120 0.863 0.0172 +O6T C3 H35 SINGLE n 1.092 0.0100 0.987 0.0184 +O6T C4 H36 SINGLE n 1.092 0.0100 0.990 0.0100 +O6T C4 H37 SINGLE n 1.092 0.0100 0.990 0.0100 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +O6T FE1 N5 C22 118.8675 5.0 +O6T FE1 N5 C19 118.8675 5.0 +O6T FE1 N6 C26 118.8675 5.0 +O6T FE1 N6 C27 118.8675 5.0 +O6T FE1 N4 C18 116.6550 5.0 +O6T FE1 N4 C16 116.6550 5.0 +O6T FE1 N7 C30 116.6550 5.0 +O6T FE1 N7 C15 116.6550 5.0 +O6T C14 C13 C12 120.899 1.50 +O6T C14 C13 H1 119.336 1.50 +O6T C12 C13 H1 119.765 1.50 +O6T N7 C15 C16 120.093 3.00 +O6T N7 C15 C14 120.601 3.00 +O6T C16 C15 C14 119.306 1.97 +O6T C19 C20 H2 109.155 3.00 +O6T C19 C20 H3 109.155 3.00 +O6T C19 C20 H4 109.155 3.00 +O6T H2 C20 H3 109.381 1.55 +O6T H2 C20 H4 109.381 1.55 +O6T H3 C20 H4 109.381 1.55 +O6T C19 C21 H5 109.155 3.00 +O6T C19 C21 H6 109.155 3.00 +O6T C19 C21 H7 109.155 3.00 +O6T H5 C21 H6 109.381 1.55 +O6T H5 C21 H7 109.381 1.55 +O6T H6 C21 H7 109.381 1.55 +O6T C23 C24 H8 109.475 1.50 +O6T C23 C24 H9 109.475 1.50 +O6T C23 C24 H10 109.475 1.50 +O6T H8 C24 H9 109.371 1.86 +O6T H8 C24 H10 109.371 1.86 +O6T H9 C24 H10 109.371 1.86 +O6T C12 C11 N3 116.944 1.50 +O6T C12 C11 O2 120.935 1.50 +O6T N3 C11 O2 122.121 1.50 +O6T C17 C12 C13 119.583 1.50 +O6T C17 C12 C11 119.930 3.00 +O6T C13 C12 C11 120.487 3.00 +O6T C15 C14 C13 120.482 1.50 +O6T C15 C14 H11 119.358 1.50 +O6T C13 C14 H11 120.160 1.50 +O6T C19 C18 O3 120.692 1.81 +O6T C19 C18 N4 118.460 3.00 +O6T O3 C18 N4 120.848 1.50 +O6T C25 C23 C22 108.972 3.00 +O6T C25 C23 C26 108.972 3.00 +O6T C25 C23 C24 108.910 1.50 +O6T C22 C23 C26 107.129 3.00 +O6T C22 C23 C24 108.972 3.00 +O6T C26 C23 C24 108.972 3.00 +O6T C23 C25 H12 109.475 1.50 +O6T C23 C25 H13 109.475 1.50 +O6T C23 C25 H14 109.475 1.50 +O6T H12 C25 H13 109.371 1.86 +O6T H12 C25 H14 109.371 1.86 +O6T H13 C25 H14 109.371 1.86 +O6T C30 N7 C15 126.690 3.00 +O6T C18 N4 C16 126.690 3.00 +O6T C26 N6 C27 122.265 1.50 +O6T C22 N5 C19 122.265 1.50 +O6T N4 C16 C15 120.339 3.00 +O6T N4 C16 C17 120.847 3.00 +O6T C15 C16 C17 118.814 1.50 +O6T C29 C27 N6 109.463 3.00 +O6T C29 C27 C28 111.149 1.50 +O6T C29 C27 C30 111.339 3.00 +O6T N6 C27 C28 109.463 3.00 +O6T N6 C27 C30 110.245 3.00 +O6T C28 C27 C30 111.339 3.00 +O6T C27 C30 N7 118.460 3.00 +O6T C27 C30 O6 120.692 1.81 +O6T N7 C30 O6 120.848 1.50 +O6T C20 C19 N5 109.463 3.00 +O6T C20 C19 C21 111.149 1.50 +O6T C20 C19 C18 111.339 3.00 +O6T N5 C19 C21 109.463 3.00 +O6T N5 C19 C18 110.245 3.00 +O6T C21 C19 C18 111.339 3.00 +O6T C16 C17 C12 120.916 1.50 +O6T C16 C17 H15 118.721 1.50 +O6T C12 C17 H15 120.363 1.50 +O6T O4 C22 C23 122.230 3.00 +O6T O4 C22 N5 122.764 3.00 +O6T C23 C22 N5 115.006 3.00 +O6T C27 C29 H16 109.155 3.00 +O6T C27 C29 H17 109.155 3.00 +O6T C27 C29 H18 109.155 3.00 +O6T H16 C29 H17 109.381 1.55 +O6T H16 C29 H18 109.381 1.55 +O6T H17 C29 H18 109.381 1.55 +O6T C23 C26 O5 122.230 3.00 +O6T C23 C26 N6 115.006 3.00 +O6T O5 C26 N6 122.764 3.00 +O6T C27 C28 H19 109.155 3.00 +O6T C27 C28 H20 109.155 3.00 +O6T C27 C28 H21 109.155 3.00 +O6T H19 C28 H20 109.381 1.55 +O6T H19 C28 H21 109.381 1.55 +O6T H20 C28 H21 109.381 1.55 +O6T C11 N3 C10 122.183 1.75 +O6T C11 N3 H22 119.612 3.00 +O6T C10 N3 H22 118.205 3.00 +O6T N3 C10 C9 112.335 1.50 +O6T N3 C10 H23 109.047 1.50 +O6T N3 C10 H24 109.047 1.50 +O6T C9 C10 H23 109.172 2.35 +O6T C9 C10 H24 109.172 2.35 +O6T H23 C10 H24 107.932 1.94 +O6T C10 C9 C8 113.101 3.00 +O6T C10 C9 H25 108.991 1.50 +O6T C10 C9 H26 108.991 1.50 +O6T C8 C9 H25 108.791 1.50 +O6T C8 C9 H26 108.791 1.50 +O6T H25 C9 H26 107.958 2.23 +O6T C9 C8 C6 114.153 3.00 +O6T C9 C8 H27 108.791 1.50 +O6T C9 C8 H28 108.791 1.50 +O6T C6 C8 H27 109.093 1.50 +O6T C6 C8 H28 109.093 1.50 +O6T H27 C8 H28 107.572 1.94 +O6T C8 C6 C5 114.367 3.00 +O6T C8 C6 H29 108.645 1.50 +O6T C8 C6 H30 108.645 1.50 +O6T C5 C6 H29 108.636 1.50 +O6T C5 C6 H30 108.636 1.50 +O6T H29 C6 H30 107.591 1.50 +O6T C6 C5 C2 115.638 3.00 +O6T C6 C5 S1 112.468 3.00 +O6T C6 C5 H31 107.958 1.50 +O6T C2 C5 S1 104.439 3.00 +O6T C2 C5 H31 108.008 1.50 +O6T S1 C5 H31 107.905 1.50 +O6T C5 C2 N1 114.000 3.00 +O6T C5 C2 C3 108.461 1.50 +O6T C5 C2 H32 110.742 1.50 +O6T N1 C2 C3 102.833 1.50 +O6T N1 C2 H32 110.185 1.50 +O6T C3 C2 H32 110.728 1.50 +O6T C2 N1 C1 113.758 1.58 +O6T C2 N1 H33 124.258 3.00 +O6T C1 N1 H33 121.984 3.00 +O6T N1 C1 O1 125.896 1.55 +O6T N1 C1 N2 108.208 1.50 +O6T O1 C1 N2 125.896 1.55 +O6T C1 N2 C3 113.758 1.58 +O6T C1 N2 H34 121.984 3.00 +O6T C3 N2 H34 124.258 3.00 +O6T C2 C3 C4 108.476 3.00 +O6T C2 C3 N2 102.833 1.50 +O6T C2 C3 H35 110.728 1.50 +O6T C4 C3 N2 114.000 3.00 +O6T C4 C3 H35 110.608 1.50 +O6T N2 C3 H35 110.185 1.50 +O6T S1 C4 C3 106.405 3.00 +O6T S1 C4 H36 110.460 1.50 +O6T S1 C4 H37 110.460 1.50 +O6T C3 C4 H36 110.391 1.50 +O6T C3 C4 H37 110.391 1.50 +O6T H36 C4 H37 108.555 1.50 +O6T C5 S1 C4 89.912 3.00 +O6T N7 FE1 N4 76.92 5.0 +O6T N7 FE1 N5 124.25 5.0 +O6T N7 FE1 N6 77.59 5.0 +O6T N4 FE1 N5 77.76 5.0 +O6T N4 FE1 N6 124.87 5.0 +O6T N5 FE1 N6 77.75 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +O6T const_0 C11 C12 C13 C14 180.000 0.0 1 +O6T const_1 C12 C13 C14 C15 0.000 0.0 1 +O6T sp2_sp2_1 C27 C30 N7 C15 180.000 5.0 2 +O6T sp2_sp2_2 C15 C16 N4 C18 180.000 5.0 2 +O6T sp2_sp3_1 C26 N6 C27 C29 0.000 20.0 6 +O6T sp2_sp2_3 C23 C26 N6 C27 180.000 5.0 2 +O6T sp2_sp3_2 C22 N5 C19 C20 0.000 20.0 6 +O6T sp2_sp2_4 O4 C22 N5 C19 180.000 5.0 2 +O6T const_2 N4 C16 C17 C12 180.000 0.0 1 +O6T sp2_sp2_5 C16 C15 N7 C30 180.000 5.0 2 +O6T const_3 N7 C15 C16 N4 0.000 0.0 1 +O6T const_4 C13 C14 C15 N7 180.000 0.0 1 +O6T sp2_sp3_3 N7 C30 C27 C29 120.000 20.0 6 +O6T sp3_sp3_1 N6 C27 C29 H16 60.000 10.0 3 +O6T sp3_sp3_2 C29 C27 C28 H19 -60.000 10.0 3 +O6T sp2_sp3_4 C11 N3 C10 C9 120.000 20.0 6 +O6T sp3_sp3_3 N3 C10 C9 C8 180.000 10.0 3 +O6T sp3_sp3_4 N5 C19 C20 H2 60.000 10.0 3 +O6T sp3_sp3_5 C6 C8 C9 C10 180.000 10.0 3 +O6T sp3_sp3_6 C5 C6 C8 C9 180.000 10.0 3 +O6T sp3_sp3_7 C2 C5 C6 C8 180.000 10.0 3 +O6T sp3_sp3_8 N1 C2 C5 C6 60.000 10.0 3 +O6T sp3_sp3_9 C6 C5 S1 C4 60.000 10.0 3 +O6T sp2_sp3_5 C1 N1 C2 C5 120.000 20.0 6 +O6T sp3_sp3_10 C5 C2 C3 C4 -60.000 10.0 3 +O6T sp2_sp2_6 O1 C1 N1 C2 180.000 5.0 1 +O6T sp2_sp2_7 O1 C1 N2 C3 180.000 5.0 1 +O6T sp2_sp3_6 C1 N2 C3 C2 0.000 20.0 6 +O6T sp3_sp3_11 C2 C3 C4 S1 60.000 10.0 3 +O6T sp3_sp3_12 C20 C19 C21 H5 -60.000 10.0 3 +O6T sp3_sp3_13 C3 C4 S1 C5 -60.000 10.0 3 +O6T sp3_sp3_14 C25 C23 C24 H8 -60.000 10.0 3 +O6T sp2_sp2_8 O2 C11 N3 C10 0.000 5.0 2 +O6T sp2_sp2_9 N3 C11 C12 C17 180.000 5.0 2 +O6T const_5 C11 C12 C17 C16 180.000 0.0 1 +O6T sp2_sp2_10 C19 C18 N4 C16 180.000 5.0 2 +O6T sp2_sp3_7 O3 C18 C19 C20 120.000 20.0 6 +O6T sp3_sp3_15 C22 C23 C25 H12 60.000 10.0 3 +O6T sp2_sp3_8 O4 C22 C23 C25 0.000 20.0 6 +O6T sp2_sp3_9 O5 C26 C23 C25 120.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +O6T chir_1 C23 C22 C26 C25 both +O6T chir_2 C27 N6 C30 C29 both +O6T chir_3 C19 N5 C18 C20 both +O6T chir_4 C5 S1 C2 C6 positive +O6T chir_5 C2 N1 C5 C3 positive +O6T chir_6 C3 N2 C4 C2 negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +O6T plan-11 FE1 0.060 +O6T plan-11 N5 0.060 +O6T plan-11 C22 0.060 +O6T plan-11 C19 0.060 +O6T plan-12 FE1 0.060 +O6T plan-12 N6 0.060 +O6T plan-12 C26 0.060 +O6T plan-12 C27 0.060 +O6T plan-13 FE1 0.060 +O6T plan-13 N4 0.060 +O6T plan-13 C18 0.060 +O6T plan-13 C16 0.060 +O6T plan-14 FE1 0.060 +O6T plan-14 N7 0.060 +O6T plan-14 C30 0.060 +O6T plan-14 C15 0.060 +O6T plan-1 C11 0.020 +O6T plan-1 C12 0.020 +O6T plan-1 C13 0.020 +O6T plan-1 C14 0.020 +O6T plan-1 C15 0.020 +O6T plan-1 C16 0.020 +O6T plan-1 C17 0.020 +O6T plan-1 H1 0.020 +O6T plan-1 H11 0.020 +O6T plan-1 H15 0.020 +O6T plan-1 N4 0.020 +O6T plan-1 N7 0.020 +O6T plan-2 C11 0.020 +O6T plan-2 C12 0.020 +O6T plan-2 N3 0.020 +O6T plan-2 O2 0.020 +O6T plan-3 C18 0.020 +O6T plan-3 C19 0.020 +O6T plan-3 N4 0.020 +O6T plan-3 O3 0.020 +O6T plan-4 C27 0.020 +O6T plan-4 C30 0.020 +O6T plan-4 N7 0.020 +O6T plan-4 O6 0.020 +O6T plan-5 C22 0.020 +O6T plan-5 C23 0.020 +O6T plan-5 N5 0.020 +O6T plan-5 O4 0.020 +O6T plan-6 C23 0.020 +O6T plan-6 C26 0.020 +O6T plan-6 N6 0.020 +O6T plan-6 O5 0.020 +O6T plan-7 C10 0.020 +O6T plan-7 C11 0.020 +O6T plan-7 H22 0.020 +O6T plan-7 N3 0.020 +O6T plan-8 C1 0.020 +O6T plan-8 C2 0.020 +O6T plan-8 H33 0.020 +O6T plan-8 N1 0.020 +O6T plan-9 C1 0.020 +O6T plan-9 N1 0.020 +O6T plan-9 N2 0.020 +O6T plan-9 O1 0.020 +O6T plan-10 C1 0.020 +O6T plan-10 C3 0.020 +O6T plan-10 H34 0.020 +O6T plan-10 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +O6T ring-1 C13 YES +O6T ring-1 C15 YES +O6T ring-1 C12 YES +O6T ring-1 C14 YES +O6T ring-1 C16 YES +O6T ring-1 C17 YES +O6T ring-2 C5 NO +O6T ring-2 C2 NO +O6T ring-2 C3 NO +O6T ring-2 C4 NO +O6T ring-2 S1 NO +O6T ring-3 C2 NO +O6T ring-3 N1 NO +O6T ring-3 C1 NO +O6T ring-3 N2 NO +O6T ring-3 C3 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +O6T acedrg 311 'dictionary generator' +O6T 'acedrg_database' 12 'data source' +O6T rdkit 2019.09.1 'Chemoinformatics tool' +O6T servalcat 0.4.93 'optimization tool' +O6T metalCoord 0.1.63 'metal coordination analysis' diff --git a/o/O7Q.cif b/o/O7Q.cif new file mode 100644 index 000000000..91d013515 --- /dev/null +++ b/o/O7Q.cif @@ -0,0 +1,645 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +O7Q O7Q "biotC5-1 cofactor" NON-POLYMER 83 44 . + +data_comp_O7Q +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +O7Q FE1 FE1 FE FE 4.00 5.078 -0.136 -0.035 +O7Q C4 C4 C CH2 0 -11.679 -1.125 -1.790 +O7Q C5 C5 C CH1 0 -9.880 -1.088 0.029 +O7Q C7 C7 C CH2 0 -7.266 -0.979 0.237 +O7Q C8 C8 C CH2 0 -6.075 -0.173 0.766 +O7Q O2 O2 O O 0 -1.394 2.381 -0.343 +O7Q C9 C9 C CH2 0 -4.868 -0.029 -0.164 +O7Q O1 O1 O O 0 -12.769 2.371 0.903 +O7Q C1 C1 C CR5 0 -12.434 1.211 0.621 +O7Q C2 C2 C CH1 0 -11.291 -0.830 0.678 +O7Q C3 C3 C CH1 0 -12.360 -0.863 -0.448 +O7Q N3 N3 N NH1 0 -2.488 0.548 0.385 +O7Q C11 C11 C C 0 -1.371 1.190 -0.010 +O7Q C10 C10 C CH2 0 -3.846 1.063 0.212 +O7Q C6 C6 C CH2 0 -8.644 -0.544 0.755 +O7Q N1 N1 N NH1 0 -11.499 0.481 1.257 +O7Q N2 N2 N NH1 0 -12.953 0.454 -0.363 +O7Q S1 S1 S S2 0 -10.057 -0.397 -1.647 +O7Q C12 C12 C CR6 0 -0.063 0.426 -0.018 +O7Q C13 C13 C CR16 0 0.018 -0.965 0.033 +O7Q C14 C14 C CR16 0 1.128 1.151 -0.039 +O7Q C15 C15 C CR6 0 2.386 0.500 -0.026 +O7Q C16 C16 C CR16 0 1.233 -1.616 0.028 +O7Q C17 C17 C CR6 0 2.427 -0.895 -0.018 +O7Q N4 N4 N N -1 3.749 -1.386 0.004 +O7Q N5 N5 N N -1 3.684 1.054 -0.073 +O7Q C20 C20 C C 0 4.229 -2.654 0.019 +O7Q C21 C21 C C 0 4.112 2.340 -0.093 +O7Q C23 C23 C CT 0 5.630 -2.795 0.625 +O7Q O6 O6 O O 0 3.612 -3.580 -0.434 +O7Q C25 C25 C CH3 0 5.392 -3.194 2.085 +O7Q C26 C26 C CH3 0 6.447 -3.854 -0.126 +O7Q N7 N7 N N -1 6.232 -1.465 0.392 +O7Q C28 C28 C C 0 7.461 -1.099 0.805 +O7Q C29 C29 C CT 0 8.256 -0.120 -0.079 +O7Q O5 O5 O O 0 7.943 -1.501 1.841 +O7Q C31 C31 C CH3 0 9.223 0.720 0.789 +O7Q C32 C32 C CH3 0 9.063 -1.031 -1.031 +O7Q C33 C33 C C 0 7.445 0.935 -0.855 +O7Q O4 O4 O O 0 7.954 1.453 -1.826 +O7Q N6 N6 N N -1 6.194 1.233 -0.449 +O7Q C36 C36 C CT 0 5.531 2.542 -0.641 +O7Q C37 C37 C CH3 0 5.331 2.995 -2.092 +O7Q C38 C38 C CH3 0 6.272 3.600 0.186 +O7Q O3 O3 O O 0 3.432 3.245 0.309 +O7Q H1 H1 H H 0 -11.613 -2.097 -1.965 +O7Q H2 H2 H H 0 -12.187 -0.702 -2.528 +O7Q H3 H3 H H 0 -9.766 -2.078 -0.061 +O7Q H4 H4 H H 0 -7.126 -1.922 0.475 +O7Q H5 H5 H H 0 -7.265 -0.932 -0.745 +O7Q H6 H6 H H 0 -6.388 0.729 1.005 +O7Q H7 H7 H H 0 -5.773 -0.597 1.598 +O7Q H8 H8 H H 0 -4.408 -0.896 -0.199 +O7Q H9 H9 H H 0 -5.193 0.156 -1.072 +O7Q H10 H10 H H 0 -11.486 -1.524 1.352 +O7Q H11 H11 H H 0 -13.040 -1.554 -0.263 +O7Q H12 H12 H H 0 -2.428 -0.183 0.845 +O7Q H14 H14 H H 0 -3.852 1.729 -0.506 +O7Q H15 H15 H H 0 -4.118 1.518 1.037 +O7Q H16 H16 H H 0 -8.690 0.435 0.725 +O7Q H17 H17 H H 0 -8.705 -0.805 1.699 +O7Q H18 H18 H H 0 -11.086 0.783 1.952 +O7Q H19 H19 H H 0 -13.578 0.744 -0.883 +O7Q H13 H13 H H 0 -0.769 -1.480 0.045 +O7Q H20 H20 H H 0 1.111 2.088 -0.064 +O7Q H21 H21 H H 0 1.261 -2.564 0.054 +O7Q H22 H22 H H 0 6.237 -3.363 2.540 +O7Q H23 H23 H H 0 4.840 -3.996 2.128 +O7Q H24 H24 H H 0 4.930 -2.463 2.535 +O7Q H25 H25 H H 0 6.540 -3.570 -1.053 +O7Q H26 H26 H H 0 5.994 -4.717 -0.099 +O7Q H27 H27 H H 0 7.331 -3.942 0.272 +O7Q H28 H28 H H 0 9.715 1.346 0.227 +O7Q H29 H29 H H 0 9.856 0.138 1.247 +O7Q H30 H30 H H 0 8.711 1.220 1.451 +O7Q H31 H31 H H 0 8.449 -1.526 -1.602 +O7Q H32 H32 H H 0 9.595 -1.663 -0.512 +O7Q H33 H33 H H 0 9.657 -0.494 -1.586 +O7Q H34 H34 H H 0 4.896 2.277 -2.586 +O7Q H35 H35 H H 0 6.184 3.203 -2.514 +O7Q H36 H36 H H 0 4.763 3.788 -2.116 +O7Q H37 H37 H H 0 5.807 4.456 0.143 +O7Q H38 H38 H H 0 7.180 3.712 -0.150 +O7Q H39 H39 H H 0 6.307 3.300 1.112 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +O7Q C4 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +O7Q C5 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +O7Q C7 C(CC[5]HH)(CCHH)(H)2 +O7Q C8 C(CCHH)2(H)2 +O7Q O2 O(CC[6a]N) +O7Q C9 C(CCHH)(CHHN)(H)2 +O7Q O1 O(C[5]N[5]2) +O7Q C1 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +O7Q C2 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +O7Q C3 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +O7Q N3 N(CC[6a]O)(CCHH)(H) +O7Q C11 C(C[6a]C[6a]2)(NCH)(O) +O7Q C10 C(CCHH)(NCH)(H)2 +O7Q C6 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +O7Q N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +O7Q N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +O7Q S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +O7Q C12 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,1|H<1>,1|N<2>} +O7Q C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +O7Q C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<2>} +O7Q C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NC){1|H<1>,2|C<3>} +O7Q C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|N<2>,2|C<3>} +O7Q C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NC){1|C<3>,2|H<1>} +O7Q N4 N(C[6a]C[6a]2)(CCO) +O7Q N5 N(C[6a]C[6a]2)(CCO) +O7Q C20 C(NC[6a])(CCCN)(O) +O7Q C21 C(NC[6a])(CCCN)(O) +O7Q C23 C(CH3)2(CNO)(NC) +O7Q O6 O(CCN) +O7Q C25 C(CCCN)(H)3 +O7Q C26 C(CCCN)(H)3 +O7Q N7 N(CC3)(CCO) +O7Q C28 C(CC3)(NC)(O) +O7Q C29 C(CH3)2(CNO)2 +O7Q O5 O(CCN) +O7Q C31 C(CC3)(H)3 +O7Q C32 C(CC3)(H)3 +O7Q C33 C(CC3)(NC)(O) +O7Q O4 O(CCN) +O7Q N6 N(CC3)(CCO) +O7Q C36 C(CH3)2(CNO)(NC) +O7Q C37 C(CCCN)(H)3 +O7Q C38 C(CCCN)(H)3 +O7Q O3 O(CCN) +O7Q H1 H(C[5]C[5,5]S[5]H) +O7Q H2 H(C[5]C[5,5]S[5]H) +O7Q H3 H(C[5]C[5,5]S[5]C) +O7Q H4 H(CCCH) +O7Q H5 H(CCCH) +O7Q H6 H(CCCH) +O7Q H7 H(CCCH) +O7Q H8 H(CCCH) +O7Q H9 H(CCCH) +O7Q H10 H(C[5,5]C[5,5]C[5]N[5]) +O7Q H11 H(C[5,5]C[5,5]C[5]N[5]) +O7Q H12 H(NCC) +O7Q H14 H(CCHN) +O7Q H15 H(CCHN) +O7Q H16 H(CC[5]CH) +O7Q H17 H(CC[5]CH) +O7Q H18 H(N[5]C[5,5]C[5]) +O7Q H19 H(N[5]C[5,5]C[5]) +O7Q H13 H(C[6a]C[6a]2) +O7Q H20 H(C[6a]C[6a]2) +O7Q H21 H(C[6a]C[6a]2) +O7Q H22 H(CCHH) +O7Q H23 H(CCHH) +O7Q H24 H(CCHH) +O7Q H25 H(CCHH) +O7Q H26 H(CCHH) +O7Q H27 H(CCHH) +O7Q H28 H(CCHH) +O7Q H29 H(CCHH) +O7Q H30 H(CCHH) +O7Q H31 H(CCHH) +O7Q H32 H(CCHH) +O7Q H33 H(CCHH) +O7Q H34 H(CCHH) +O7Q H35 H(CCHH) +O7Q H36 H(CCHH) +O7Q H37 H(CCHH) +O7Q H38 H(CCHH) +O7Q H39 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +O7Q N5 FE1 SINGLE n 1.68 0.05 1.68 0.05 +O7Q FE1 N4 SINGLE n 1.68 0.05 1.68 0.05 +O7Q N7 FE1 SINGLE n 1.68 0.05 1.68 0.05 +O7Q N6 FE1 SINGLE n 1.68 0.05 1.68 0.05 +O7Q O2 C11 DOUBLE n 1.230 0.0143 1.230 0.0143 +O7Q N3 C11 SINGLE n 1.337 0.0100 1.337 0.0100 +O7Q N3 C10 SINGLE n 1.457 0.0100 1.457 0.0100 +O7Q C9 C10 SINGLE n 1.521 0.0200 1.521 0.0200 +O7Q C8 C9 SINGLE n 1.525 0.0102 1.525 0.0102 +O7Q C7 C8 SINGLE n 1.523 0.0122 1.523 0.0122 +O7Q C7 C6 SINGLE n 1.530 0.0100 1.530 0.0100 +O7Q C5 C6 SINGLE n 1.519 0.0178 1.519 0.0178 +O7Q C5 C2 SINGLE n 1.556 0.0200 1.556 0.0200 +O7Q C5 S1 SINGLE n 1.818 0.0148 1.818 0.0148 +O7Q C2 N1 SINGLE n 1.446 0.0100 1.446 0.0100 +O7Q C2 C3 SINGLE n 1.547 0.0194 1.547 0.0194 +O7Q C1 N1 SINGLE n 1.346 0.0100 1.346 0.0100 +O7Q C4 S1 SINGLE n 1.787 0.0200 1.787 0.0200 +O7Q O1 C1 DOUBLE n 1.240 0.0100 1.240 0.0100 +O7Q C1 N2 SINGLE n 1.346 0.0100 1.346 0.0100 +O7Q C3 N2 SINGLE n 1.447 0.0100 1.447 0.0100 +O7Q C4 C3 SINGLE n 1.529 0.0100 1.529 0.0100 +O7Q C11 C12 SINGLE n 1.501 0.0108 1.501 0.0108 +O7Q C12 C13 DOUBLE y 1.389 0.0100 1.389 0.0100 +O7Q C12 C14 SINGLE y 1.390 0.0100 1.390 0.0100 +O7Q C14 C15 DOUBLE y 1.408 0.0200 1.408 0.0200 +O7Q C13 C16 SINGLE y 1.379 0.0100 1.379 0.0100 +O7Q C16 C17 DOUBLE y 1.395 0.0100 1.395 0.0100 +O7Q C15 C17 SINGLE y 1.404 0.0100 1.404 0.0100 +O7Q C17 N4 SINGLE n 1.410 0.0100 1.410 0.0100 +O7Q C15 N5 SINGLE n 1.410 0.0100 1.410 0.0100 +O7Q N4 C20 SINGLE n 1.357 0.0196 1.357 0.0196 +O7Q N5 C21 SINGLE n 1.357 0.0196 1.357 0.0196 +O7Q C20 C23 SINGLE n 1.533 0.0111 1.533 0.0111 +O7Q C20 O6 DOUBLE n 1.197 0.0120 1.197 0.0120 +O7Q C23 C25 SINGLE n 1.524 0.0110 1.524 0.0110 +O7Q C23 C26 SINGLE n 1.524 0.0110 1.524 0.0110 +O7Q C23 N7 SINGLE n 1.468 0.0100 1.468 0.0100 +O7Q N7 C28 SINGLE n 1.337 0.0100 1.337 0.0100 +O7Q C28 C29 SINGLE n 1.528 0.0108 1.528 0.0108 +O7Q C28 O5 DOUBLE n 1.203 0.0145 1.203 0.0145 +O7Q C29 C31 SINGLE n 1.537 0.0100 1.537 0.0100 +O7Q C29 C32 SINGLE n 1.537 0.0100 1.537 0.0100 +O7Q C29 C33 SINGLE n 1.528 0.0108 1.528 0.0108 +O7Q C33 O4 DOUBLE n 1.203 0.0145 1.203 0.0145 +O7Q C33 N6 SINGLE n 1.337 0.0100 1.337 0.0100 +O7Q N6 C36 SINGLE n 1.468 0.0100 1.468 0.0100 +O7Q C36 C37 SINGLE n 1.524 0.0110 1.524 0.0110 +O7Q C21 C36 SINGLE n 1.533 0.0111 1.533 0.0111 +O7Q C36 C38 SINGLE n 1.524 0.0110 1.524 0.0110 +O7Q C21 O3 DOUBLE n 1.197 0.0120 1.197 0.0120 +O7Q C4 H1 SINGLE n 1.092 0.0100 0.990 0.0100 +O7Q C4 H2 SINGLE n 1.092 0.0100 0.990 0.0100 +O7Q C5 H3 SINGLE n 1.092 0.0100 1.000 0.0100 +O7Q C7 H4 SINGLE n 1.092 0.0100 0.982 0.0163 +O7Q C7 H5 SINGLE n 1.092 0.0100 0.982 0.0163 +O7Q C8 H6 SINGLE n 1.092 0.0100 0.982 0.0163 +O7Q C8 H7 SINGLE n 1.092 0.0100 0.982 0.0163 +O7Q C9 H8 SINGLE n 1.092 0.0100 0.982 0.0161 +O7Q C9 H9 SINGLE n 1.092 0.0100 0.982 0.0161 +O7Q C2 H10 SINGLE n 1.092 0.0100 0.987 0.0184 +O7Q C3 H11 SINGLE n 1.092 0.0100 0.987 0.0184 +O7Q N3 H12 SINGLE n 1.013 0.0120 0.868 0.0200 +O7Q C10 H14 SINGLE n 1.092 0.0100 0.979 0.0175 +O7Q C10 H15 SINGLE n 1.092 0.0100 0.979 0.0175 +O7Q C6 H16 SINGLE n 1.092 0.0100 0.980 0.0163 +O7Q C6 H17 SINGLE n 1.092 0.0100 0.980 0.0163 +O7Q N1 H18 SINGLE n 1.013 0.0120 0.863 0.0172 +O7Q N2 H19 SINGLE n 1.013 0.0120 0.863 0.0172 +O7Q C13 H13 SINGLE n 1.085 0.0150 0.942 0.0169 +O7Q C14 H20 SINGLE n 1.085 0.0150 0.940 0.0194 +O7Q C16 H21 SINGLE n 1.085 0.0150 0.950 0.0100 +O7Q C25 H22 SINGLE n 1.092 0.0100 0.974 0.0130 +O7Q C25 H23 SINGLE n 1.092 0.0100 0.974 0.0130 +O7Q C25 H24 SINGLE n 1.092 0.0100 0.974 0.0130 +O7Q C26 H25 SINGLE n 1.092 0.0100 0.974 0.0130 +O7Q C26 H26 SINGLE n 1.092 0.0100 0.974 0.0130 +O7Q C26 H27 SINGLE n 1.092 0.0100 0.974 0.0130 +O7Q C31 H28 SINGLE n 1.092 0.0100 0.974 0.0130 +O7Q C31 H29 SINGLE n 1.092 0.0100 0.974 0.0130 +O7Q C31 H30 SINGLE n 1.092 0.0100 0.974 0.0130 +O7Q C32 H31 SINGLE n 1.092 0.0100 0.974 0.0130 +O7Q C32 H32 SINGLE n 1.092 0.0100 0.974 0.0130 +O7Q C32 H33 SINGLE n 1.092 0.0100 0.974 0.0130 +O7Q C37 H34 SINGLE n 1.092 0.0100 0.974 0.0130 +O7Q C37 H35 SINGLE n 1.092 0.0100 0.974 0.0130 +O7Q C37 H36 SINGLE n 1.092 0.0100 0.974 0.0130 +O7Q C38 H37 SINGLE n 1.092 0.0100 0.974 0.0130 +O7Q C38 H38 SINGLE n 1.092 0.0100 0.974 0.0130 +O7Q C38 H39 SINGLE n 1.092 0.0100 0.974 0.0130 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +O7Q FE1 N5 C15 116.6550 5.0 +O7Q FE1 N5 C21 116.6550 5.0 +O7Q FE1 N4 C17 116.6550 5.0 +O7Q FE1 N4 C20 116.6550 5.0 +O7Q FE1 N7 C23 118.8675 5.0 +O7Q FE1 N7 C28 118.8675 5.0 +O7Q FE1 N6 C33 118.8675 5.0 +O7Q FE1 N6 C36 118.8675 5.0 +O7Q S1 C4 C3 106.405 3.00 +O7Q S1 C4 H1 110.460 1.50 +O7Q S1 C4 H2 110.460 1.50 +O7Q C3 C4 H1 110.391 1.50 +O7Q C3 C4 H2 110.391 1.50 +O7Q H1 C4 H2 108.555 1.50 +O7Q C6 C5 C2 115.638 3.00 +O7Q C6 C5 S1 112.468 3.00 +O7Q C6 C5 H3 107.958 1.50 +O7Q C2 C5 S1 104.439 3.00 +O7Q C2 C5 H3 108.008 1.50 +O7Q S1 C5 H3 107.905 1.50 +O7Q C8 C7 C6 112.579 3.00 +O7Q C8 C7 H4 108.661 1.50 +O7Q C8 C7 H5 108.661 1.50 +O7Q C6 C7 H4 109.093 1.50 +O7Q C6 C7 H5 109.093 1.50 +O7Q H4 C7 H5 107.572 1.94 +O7Q C9 C8 C7 114.412 3.00 +O7Q C9 C8 H6 108.819 1.50 +O7Q C9 C8 H7 108.819 1.50 +O7Q C7 C8 H6 108.606 1.80 +O7Q C7 C8 H7 108.606 1.80 +O7Q H6 C8 H7 107.566 1.82 +O7Q C10 C9 C8 113.186 3.00 +O7Q C10 C9 H8 108.991 1.50 +O7Q C10 C9 H9 108.991 1.50 +O7Q C8 C9 H8 108.993 1.92 +O7Q C8 C9 H9 108.993 1.92 +O7Q H8 C9 H9 107.958 2.23 +O7Q N1 C1 O1 125.896 1.55 +O7Q N1 C1 N2 108.208 1.50 +O7Q O1 C1 N2 125.896 1.55 +O7Q C5 C2 N1 114.000 3.00 +O7Q C5 C2 C3 108.461 1.50 +O7Q C5 C2 H10 110.742 1.50 +O7Q N1 C2 C3 102.833 1.50 +O7Q N1 C2 H10 110.185 1.50 +O7Q C3 C2 H10 110.728 1.50 +O7Q C2 C3 N2 102.833 1.50 +O7Q C2 C3 C4 108.476 3.00 +O7Q C2 C3 H11 110.728 1.50 +O7Q N2 C3 C4 114.000 3.00 +O7Q N2 C3 H11 110.185 1.50 +O7Q C4 C3 H11 110.608 1.50 +O7Q C11 N3 C10 122.183 1.75 +O7Q C11 N3 H12 119.612 3.00 +O7Q C10 N3 H12 118.205 3.00 +O7Q O2 C11 N3 122.121 1.50 +O7Q O2 C11 C12 120.935 1.50 +O7Q N3 C11 C12 116.944 1.50 +O7Q N3 C10 C9 112.335 1.50 +O7Q N3 C10 H14 109.047 1.50 +O7Q N3 C10 H15 109.047 1.50 +O7Q C9 C10 H14 109.172 2.35 +O7Q C9 C10 H15 109.172 2.35 +O7Q H14 C10 H15 107.932 1.94 +O7Q C7 C6 C5 114.367 3.00 +O7Q C7 C6 H16 108.645 1.50 +O7Q C7 C6 H17 108.645 1.50 +O7Q C5 C6 H16 108.636 1.50 +O7Q C5 C6 H17 108.636 1.50 +O7Q H16 C6 H17 107.591 1.50 +O7Q C2 N1 C1 113.758 1.58 +O7Q C2 N1 H18 124.258 3.00 +O7Q C1 N1 H18 121.984 3.00 +O7Q C1 N2 C3 113.758 1.58 +O7Q C1 N2 H19 121.984 3.00 +O7Q C3 N2 H19 124.258 3.00 +O7Q C5 S1 C4 89.912 3.00 +O7Q C11 C12 C13 120.487 3.00 +O7Q C11 C12 C14 119.930 3.00 +O7Q C13 C12 C14 119.583 1.50 +O7Q C12 C13 C16 120.899 1.50 +O7Q C12 C13 H13 119.765 1.50 +O7Q C16 C13 H13 119.336 1.50 +O7Q C12 C14 C15 120.916 1.50 +O7Q C12 C14 H20 120.363 1.50 +O7Q C15 C14 H20 118.721 1.50 +O7Q C14 C15 C17 118.814 1.50 +O7Q C14 C15 N5 120.847 3.00 +O7Q C17 C15 N5 120.339 3.00 +O7Q C13 C16 C17 120.482 1.50 +O7Q C13 C16 H21 120.160 1.50 +O7Q C17 C16 H21 119.358 1.50 +O7Q C16 C17 C15 119.306 1.97 +O7Q C16 C17 N4 120.601 3.00 +O7Q C15 C17 N4 120.093 3.00 +O7Q C17 N4 C20 126.690 3.00 +O7Q C15 N5 C21 126.690 3.00 +O7Q N4 C20 C23 118.460 3.00 +O7Q N4 C20 O6 120.848 1.50 +O7Q C23 C20 O6 120.692 1.81 +O7Q N5 C21 C36 118.460 3.00 +O7Q N5 C21 O3 120.848 1.50 +O7Q C36 C21 O3 120.692 1.81 +O7Q C20 C23 C25 111.339 3.00 +O7Q C20 C23 C26 111.339 3.00 +O7Q C20 C23 N7 110.245 3.00 +O7Q C25 C23 C26 111.149 1.50 +O7Q C25 C23 N7 109.463 3.00 +O7Q C26 C23 N7 109.463 3.00 +O7Q C23 C25 H22 109.155 3.00 +O7Q C23 C25 H23 109.155 3.00 +O7Q C23 C25 H24 109.155 3.00 +O7Q H22 C25 H23 109.381 1.55 +O7Q H22 C25 H24 109.381 1.55 +O7Q H23 C25 H24 109.381 1.55 +O7Q C23 C26 H25 109.155 3.00 +O7Q C23 C26 H26 109.155 3.00 +O7Q C23 C26 H27 109.155 3.00 +O7Q H25 C26 H26 109.381 1.55 +O7Q H25 C26 H27 109.381 1.55 +O7Q H26 C26 H27 109.381 1.55 +O7Q C23 N7 C28 122.265 1.50 +O7Q N7 C28 C29 115.006 3.00 +O7Q N7 C28 O5 122.764 3.00 +O7Q C29 C28 O5 122.230 3.00 +O7Q C28 C29 C31 108.972 3.00 +O7Q C28 C29 C32 108.972 3.00 +O7Q C28 C29 C33 107.129 3.00 +O7Q C31 C29 C32 108.910 1.50 +O7Q C31 C29 C33 108.972 3.00 +O7Q C32 C29 C33 108.972 3.00 +O7Q C29 C31 H28 109.475 1.50 +O7Q C29 C31 H29 109.475 1.50 +O7Q C29 C31 H30 109.475 1.50 +O7Q H28 C31 H29 109.371 1.86 +O7Q H28 C31 H30 109.371 1.86 +O7Q H29 C31 H30 109.371 1.86 +O7Q C29 C32 H31 109.475 1.50 +O7Q C29 C32 H32 109.475 1.50 +O7Q C29 C32 H33 109.475 1.50 +O7Q H31 C32 H32 109.371 1.86 +O7Q H31 C32 H33 109.371 1.86 +O7Q H32 C32 H33 109.371 1.86 +O7Q C29 C33 O4 122.230 3.00 +O7Q C29 C33 N6 115.006 3.00 +O7Q O4 C33 N6 122.764 3.00 +O7Q C33 N6 C36 122.265 1.50 +O7Q N6 C36 C37 109.463 3.00 +O7Q N6 C36 C21 110.245 3.00 +O7Q N6 C36 C38 109.463 3.00 +O7Q C37 C36 C21 111.339 3.00 +O7Q C37 C36 C38 111.149 1.50 +O7Q C21 C36 C38 111.339 3.00 +O7Q C36 C37 H34 109.155 3.00 +O7Q C36 C37 H35 109.155 3.00 +O7Q C36 C37 H36 109.155 3.00 +O7Q H34 C37 H35 109.381 1.55 +O7Q H34 C37 H36 109.381 1.55 +O7Q H35 C37 H36 109.381 1.55 +O7Q C36 C38 H37 109.155 3.00 +O7Q C36 C38 H38 109.155 3.00 +O7Q C36 C38 H39 109.155 3.00 +O7Q H37 C38 H38 109.381 1.55 +O7Q H37 C38 H39 109.381 1.55 +O7Q H38 C38 H39 109.381 1.55 +O7Q N5 FE1 N4 109.28 10.64 +O7Q N5 FE1 N7 109.28 10.64 +O7Q N5 FE1 N6 109.28 10.64 +O7Q N4 FE1 N7 109.28 10.64 +O7Q N4 FE1 N6 109.28 10.64 +O7Q N7 FE1 N6 109.28 10.64 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +O7Q sp3_sp3_1 C3 C4 S1 C5 60.000 10.0 3 +O7Q sp3_sp3_2 C2 C3 C4 S1 180.000 10.0 3 +O7Q sp2_sp2_1 O2 C11 N3 C10 0.000 5.0 2 +O7Q sp2_sp3_1 C11 N3 C10 C9 120.000 20.0 6 +O7Q sp2_sp2_2 O2 C11 C12 C13 0.000 5.0 2 +O7Q const_0 C11 C12 C13 C16 180.000 0.0 1 +O7Q const_1 C11 C12 C14 C15 180.000 0.0 1 +O7Q const_2 C12 C13 C16 C17 0.000 0.0 1 +O7Q const_3 C12 C14 C15 N5 180.000 0.0 1 +O7Q sp3_sp3_3 C2 C5 C6 C7 180.000 10.0 3 +O7Q sp3_sp3_4 C6 C5 S1 C4 180.000 10.0 3 +O7Q sp3_sp3_5 N1 C2 C5 C6 60.000 10.0 3 +O7Q const_4 N5 C15 C17 N4 0.000 0.0 1 +O7Q sp2_sp2_3 C14 C15 N5 C21 180.000 5.0 2 +O7Q const_5 C13 C16 C17 N4 180.000 0.0 1 +O7Q sp2_sp2_4 C16 C17 N4 C20 180.000 5.0 2 +O7Q sp2_sp2_5 C23 C20 N4 C17 180.000 5.0 2 +O7Q sp2_sp2_6 C36 C21 N5 C15 180.000 5.0 2 +O7Q sp2_sp3_2 N4 C20 C23 C25 120.000 20.0 6 +O7Q sp2_sp3_3 N5 C21 C36 N6 0.000 20.0 6 +O7Q sp3_sp3_6 C20 C23 C25 H22 180.000 10.0 3 +O7Q sp3_sp3_7 C20 C23 C26 H25 60.000 10.0 3 +O7Q sp2_sp3_4 C28 N7 C23 C20 120.000 20.0 6 +O7Q sp3_sp3_8 C5 C6 C7 C8 180.000 10.0 3 +O7Q sp3_sp3_9 C6 C7 C8 C9 180.000 10.0 3 +O7Q sp2_sp2_7 C29 C28 N7 C23 180.000 5.0 2 +O7Q sp2_sp3_5 N7 C28 C29 C31 120.000 20.0 6 +O7Q sp3_sp3_10 C28 C29 C31 H28 180.000 10.0 3 +O7Q sp3_sp3_11 C28 C29 C32 H31 60.000 10.0 3 +O7Q sp2_sp3_6 O4 C33 C29 C28 120.000 20.0 6 +O7Q sp2_sp2_8 C29 C33 N6 C36 180.000 5.0 2 +O7Q sp2_sp3_7 C33 N6 C36 C37 0.000 20.0 6 +O7Q sp3_sp3_12 C7 C8 C9 C10 180.000 10.0 3 +O7Q sp3_sp3_13 N6 C36 C37 H34 60.000 10.0 3 +O7Q sp3_sp3_14 N6 C36 C38 H37 180.000 10.0 3 +O7Q sp3_sp3_15 N3 C10 C9 C8 180.000 10.0 3 +O7Q sp2_sp2_9 O1 C1 N1 C2 180.000 5.0 1 +O7Q sp2_sp2_10 O1 C1 N2 C3 180.000 5.0 1 +O7Q sp2_sp3_8 C1 N1 C2 C5 120.000 20.0 6 +O7Q sp3_sp3_16 C5 C2 C3 N2 180.000 10.0 3 +O7Q sp2_sp3_9 C1 N2 C3 C2 0.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +O7Q chir_1 C5 S1 C2 C6 positive +O7Q chir_2 C2 N1 C5 C3 positive +O7Q chir_3 C3 N2 C4 C2 negative +O7Q chir_4 C23 N7 C20 C25 both +O7Q chir_5 C29 C33 C28 C31 both +O7Q chir_6 C36 N6 C21 C37 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +O7Q plan-11 FE1 0.060 +O7Q plan-11 N5 0.060 +O7Q plan-11 C15 0.060 +O7Q plan-11 C21 0.060 +O7Q plan-12 FE1 0.060 +O7Q plan-12 N4 0.060 +O7Q plan-12 C17 0.060 +O7Q plan-12 C20 0.060 +O7Q plan-13 FE1 0.060 +O7Q plan-13 N7 0.060 +O7Q plan-13 C23 0.060 +O7Q plan-13 C28 0.060 +O7Q plan-14 FE1 0.060 +O7Q plan-14 N6 0.060 +O7Q plan-14 C33 0.060 +O7Q plan-14 C36 0.060 +O7Q plan-1 C11 0.020 +O7Q plan-1 C12 0.020 +O7Q plan-1 C13 0.020 +O7Q plan-1 C14 0.020 +O7Q plan-1 C15 0.020 +O7Q plan-1 C16 0.020 +O7Q plan-1 C17 0.020 +O7Q plan-1 H13 0.020 +O7Q plan-1 H20 0.020 +O7Q plan-1 H21 0.020 +O7Q plan-1 N4 0.020 +O7Q plan-1 N5 0.020 +O7Q plan-2 C1 0.020 +O7Q plan-2 N1 0.020 +O7Q plan-2 N2 0.020 +O7Q plan-2 O1 0.020 +O7Q plan-3 C10 0.020 +O7Q plan-3 C11 0.020 +O7Q plan-3 H12 0.020 +O7Q plan-3 N3 0.020 +O7Q plan-4 C11 0.020 +O7Q plan-4 C12 0.020 +O7Q plan-4 N3 0.020 +O7Q plan-4 O2 0.020 +O7Q plan-5 C1 0.020 +O7Q plan-5 C2 0.020 +O7Q plan-5 H18 0.020 +O7Q plan-5 N1 0.020 +O7Q plan-6 C1 0.020 +O7Q plan-6 C3 0.020 +O7Q plan-6 H19 0.020 +O7Q plan-6 N2 0.020 +O7Q plan-7 C20 0.020 +O7Q plan-7 C23 0.020 +O7Q plan-7 N4 0.020 +O7Q plan-7 O6 0.020 +O7Q plan-8 C21 0.020 +O7Q plan-8 C36 0.020 +O7Q plan-8 N5 0.020 +O7Q plan-8 O3 0.020 +O7Q plan-9 C28 0.020 +O7Q plan-9 C29 0.020 +O7Q plan-9 N7 0.020 +O7Q plan-9 O5 0.020 +O7Q plan-10 C29 0.020 +O7Q plan-10 C33 0.020 +O7Q plan-10 N6 0.020 +O7Q plan-10 O4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +O7Q ring-1 C4 NO +O7Q ring-1 C5 NO +O7Q ring-1 C2 NO +O7Q ring-1 C3 NO +O7Q ring-1 S1 NO +O7Q ring-2 C1 NO +O7Q ring-2 C2 NO +O7Q ring-2 C3 NO +O7Q ring-2 N1 NO +O7Q ring-2 N2 NO +O7Q ring-3 C12 YES +O7Q ring-3 C13 YES +O7Q ring-3 C14 YES +O7Q ring-3 C15 YES +O7Q ring-3 C16 YES +O7Q ring-3 C17 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +O7Q acedrg 311 'dictionary generator' +O7Q 'acedrg_database' 12 'data source' +O7Q rdkit 2019.09.1 'Chemoinformatics tool' +O7Q servalcat 0.4.93 'optimization tool' +O7Q metalCoord 0.1.63 'metal coordination analysis' diff --git a/o/OBL.cif b/o/OBL.cif new file mode 100644 index 000000000..ad238d6d9 --- /dev/null +++ b/o/OBL.cif @@ -0,0 +1,1233 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +OBL OBL 5-Methoxybenzimidazolyl-norcobamide NON-POLYMER 173 89 . + +data_comp_OBL +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +OBL CO CO CO CO 1.00 -7.404 -14.232 -10.755 +OBL C4 C4 C CR5 0 -6.337 -16.262 -8.870 +OBL C5 C5 C C 0 -5.006 -15.882 -9.103 +OBL C6 C6 C CR5 0 -4.686 -14.545 -9.462 +OBL C7 C7 C CT 0 -3.398 -13.694 -9.283 +OBL C8 C8 C CH1 0 -4.025 -12.252 -9.258 +OBL C9 C9 C CR5 0 -5.206 -12.501 -10.183 +OBL C10 C10 C C1 0 -5.752 -11.537 -10.999 +OBL C11 C11 C CR5 0 -6.912 -11.559 -11.780 +OBL C12 C12 C CT 0 -7.307 -10.447 -12.754 +OBL C13 C13 C CH1 0 -8.717 -10.945 -13.195 +OBL C14 C14 C CR5 0 -8.819 -12.387 -12.655 +OBL C15 C15 C C 0 -9.752 -13.424 -13.008 +OBL C16 C16 C CR5 0 -10.042 -14.545 -12.136 +OBL C17 C17 C CT 0 -11.252 -15.523 -12.031 +OBL C18 C18 C CH1 0 -10.928 -16.336 -10.711 +OBL C2 C2 C CT 0 -8.272 -17.653 -8.453 +OBL C1 C1 C CT 0 -8.700 -16.232 -9.158 +OBL C3 C3 C CH1 0 -6.853 -17.289 -7.857 +OBL C19 C19 C CH1 0 -9.388 -16.203 -10.547 +OBL C26 C26 C CH2 0 -8.032 -18.866 -9.440 +OBL C25 C25 C CH3 0 -9.308 -18.109 -7.400 +OBL C20 C20 C CH3 0 -9.226 -15.078 -8.287 +OBL N21 N21 N NRD5 -1 -7.355 -15.688 -9.474 +OBL N22 N22 N NRD5 1 -5.657 -13.763 -10.070 +OBL N23 N23 N NRD5 1 -7.780 -12.619 -11.776 +OBL N24 N24 N NRD5 1 -9.134 -14.919 -11.256 +OBL C27 C27 C C 0 -7.703 -20.246 -8.874 +OBL O28 O28 O O 0 -6.530 -20.546 -8.627 +OBL N29 N29 N NH2 0 -8.685 -21.132 -8.704 +OBL C30 C30 C CH2 0 -6.653 -16.795 -6.385 +OBL C31 C31 C CH2 0 -6.246 -17.851 -5.343 +OBL C32 C32 C C 0 -6.725 -17.550 -3.935 +OBL O34 O34 O O 0 -7.858 -17.904 -3.589 +OBL N33 N33 N NH2 0 -5.909 -16.909 -3.106 +OBL C35 C35 C CH3 0 -3.912 -16.917 -8.846 +OBL C36 C36 C CH3 0 -2.595 -14.012 -7.998 +OBL C37 C37 C CH2 0 -2.436 -13.729 -10.533 +OBL C38 C38 C C 0 -1.858 -15.054 -10.999 +OBL O39 O39 O O 0 -2.505 -15.737 -11.801 +OBL N40 N40 N NH2 0 -0.675 -15.456 -10.538 +OBL C41 C41 C CH2 0 -4.559 -11.626 -7.935 +OBL C42 C42 C CH2 0 -4.662 -10.093 -7.900 +OBL C43 C43 C C 0 -5.646 -9.565 -6.873 +OBL O44 O44 O O 0 -6.833 -9.415 -7.185 +OBL N45 N45 N NH2 0 -5.199 -9.275 -5.656 +OBL C46 C46 C CH3 0 -6.343 -10.464 -13.962 +OBL C47 C47 C CH3 0 -7.213 -9.049 -12.089 +OBL C48 C48 C CH2 0 -10.002 -10.107 -12.922 +OBL C49 C49 C CH2 0 -10.631 -10.077 -11.522 +OBL C50 C50 C C 0 -11.844 -9.168 -11.422 +OBL O51 O51 O O 0 -12.897 -9.495 -11.981 +OBL N52 N52 N NH2 0 -11.748 -8.042 -10.723 +OBL C53 C53 C CH3 0 -10.515 -13.308 -14.332 +OBL C54 C54 C CH3 0 -11.292 -16.437 -13.293 +OBL C55 C55 C CH2 0 -12.631 -14.800 -11.906 +OBL C56 C56 C CH2 0 -12.733 -13.548 -11.013 +OBL C57 C57 C C 0 -14.143 -13.128 -10.643 +OBL O58 O58 O O 0 -14.949 -13.963 -10.195 +OBL N59 N59 N NH1 0 -14.460 -11.825 -10.774 +OBL C60 C60 C CH2 0 -11.506 -17.767 -10.531 +OBL C61 C61 C C 0 -12.962 -17.827 -10.087 +OBL O63 O63 O O 0 -13.257 -17.629 -8.903 +OBL N62 N62 N NH2 0 -13.888 -18.098 -11.006 +OBL C1P C1P C CH2 0 -15.748 -11.233 -10.403 +OBL C2P C2P C CH2 0 -15.860 -10.922 -8.929 +OBL O3 O3 O O2 0 -14.986 -9.847 -8.584 +OBL O4 O4 O OP -1 -16.464 -8.879 -6.770 +OBL O5 O5 O O 0 -14.124 -7.965 -7.205 +OBL P P P P 0 -15.043 -9.139 -7.145 +OBL O2 O2 O O2 0 -14.488 -10.299 -6.176 +OBL C3R C3R C CH1 0 -13.101 -10.614 -6.053 +OBL C2R C2R C CH1 0 -12.663 -10.779 -4.587 +OBL O7R O7R O OH1 0 -13.354 -9.879 -3.741 +OBL C1R C1R C CH1 0 -12.971 -12.248 -4.311 +OBL O6R O6R O O2 0 -12.875 -12.920 -5.570 +OBL C4R C4R C CH1 0 -12.831 -11.991 -6.675 +OBL C5R C5R C CH2 0 -11.519 -12.183 -7.406 +OBL O8R O8R O OH1 0 -11.331 -11.279 -8.481 +OBL N1B N1B N NR5 0 -14.277 -12.518 -3.718 +OBL C8B C8B C CR56 0 -14.573 -12.482 -2.367 +OBL C2B C2B C CR15 0 -15.432 -12.850 -4.350 +OBL N3B N3B N NRD5 0 -16.440 -13.029 -3.531 +OBL C9B C9B C CR56 0 -15.932 -12.802 -2.258 +OBL C4B C4B C CR16 0 -16.553 -12.852 -1.008 +OBL C5B C5B C CR6 0 -15.795 -12.572 0.117 +OBL C6B C6B C CR16 0 -14.418 -12.250 -0.009 +OBL C7B C7B C CR16 0 -13.806 -12.202 -1.239 +OBL C5M C5M C CH3 0 -15.960 -12.368 2.568 +OBL O5M O5M O O 0 -16.530 -12.657 1.286 +OBL H1 H1 H H 0 -3.409 -11.602 -9.690 +OBL H2 H2 H H 0 -5.229 -10.754 -11.057 +OBL H3 H3 H H 0 -8.688 -11.081 -14.177 +OBL H4 H4 H H 0 -11.297 -15.812 -9.953 +OBL H5 H5 H H 0 -6.277 -18.075 -7.973 +OBL H6 H6 H H 0 -8.983 -16.921 -11.085 +OBL H7 H7 H H 0 -8.842 -18.978 -9.994 +OBL H8 H8 H H 0 -7.304 -18.622 -10.065 +OBL H9 H9 H H 0 -9.539 -17.372 -6.809 +OBL H10 H10 H H 0 -8.939 -18.832 -6.861 +OBL H11 H11 H H 0 -10.116 -18.423 -7.840 +OBL H12 H12 H H 0 -8.699 -14.999 -7.479 +OBL H13 H13 H H 0 -10.152 -15.248 -8.029 +OBL H14 H14 H H 0 -9.178 -14.229 -8.769 +OBL H15 H15 H H 0 -8.503 -21.938 -8.381 +OBL H16 H16 H H 0 -9.526 -20.924 -8.907 +OBL H17 H17 H H 0 -7.481 -16.365 -6.078 +OBL H18 H18 H H 0 -5.957 -16.099 -6.386 +OBL H19 H19 H H 0 -5.281 -17.922 -5.336 +OBL H20 H20 H H 0 -6.602 -18.712 -5.609 +OBL H21 H21 H H 0 -6.181 -16.733 -2.280 +OBL H22 H22 H H 0 -5.095 -16.648 -3.356 +OBL H23 H23 H H 0 -3.098 -16.664 -9.303 +OBL H24 H24 H H 0 -4.201 -17.783 -9.175 +OBL H25 H25 H H 0 -3.741 -16.975 -7.893 +OBL H26 H26 H H 0 -3.209 -14.180 -7.258 +OBL H27 H27 H H 0 -2.016 -13.256 -7.772 +OBL H28 H28 H H 0 -2.038 -14.800 -8.135 +OBL H29 H29 H H 0 -2.907 -13.353 -11.293 +OBL H30 H30 H H 0 -1.689 -13.134 -10.354 +OBL H31 H31 H H 0 -0.333 -16.229 -10.811 +OBL H32 H32 H H 0 -0.222 -14.959 -9.956 +OBL H33 H33 H H 0 -3.976 -11.894 -7.194 +OBL H34 H34 H H 0 -5.452 -12.001 -7.749 +OBL H35 H35 H H 0 -4.930 -9.771 -8.773 +OBL H36 H36 H H 0 -3.786 -9.728 -7.709 +OBL H37 H37 H H 0 -5.767 -8.962 -5.050 +OBL H38 H38 H H 0 -4.346 -9.387 -5.429 +OBL H39 H39 H H 0 -6.640 -9.819 -14.636 +OBL H40 H40 H H 0 -6.324 -11.358 -14.357 +OBL H41 H41 H H 0 -5.439 -10.229 -13.669 +OBL H42 H42 H H 0 -6.279 -8.828 -11.898 +OBL H43 H43 H H 0 -7.714 -9.052 -11.252 +OBL H44 H44 H H 0 -7.585 -8.370 -12.687 +OBL H45 H45 H H 0 -10.696 -10.428 -13.539 +OBL H46 H46 H H 0 -9.820 -9.176 -13.184 +OBL H47 H47 H H 0 -9.963 -9.787 -10.885 +OBL H48 H48 H H 0 -10.898 -10.974 -11.281 +OBL H49 H49 H H 0 -12.459 -7.515 -10.656 +OBL H50 H50 H H 0 -10.994 -7.796 -10.320 +OBL H51 H51 H H 0 -10.284 -12.491 -14.796 +OBL H52 H52 H H 0 -11.468 -13.311 -14.160 +OBL H53 H53 H H 0 -10.287 -14.060 -14.898 +OBL H54 H54 H H 0 -11.423 -15.905 -14.089 +OBL H55 H55 H H 0 -12.031 -17.072 -13.226 +OBL H56 H56 H H 0 -10.451 -16.928 -13.372 +OBL H57 H57 H H 0 -13.289 -15.448 -11.585 +OBL H58 H58 H H 0 -12.920 -14.534 -12.801 +OBL H59 H59 H H 0 -12.299 -12.816 -11.472 +OBL H60 H60 H H 0 -12.240 -13.700 -10.196 +OBL H61 H61 H H 0 -13.878 -11.259 -11.104 +OBL H62 H62 H H 0 -10.985 -18.229 -9.862 +OBL H63 H63 H H 0 -11.403 -18.273 -11.354 +OBL H64 H64 H H 0 -14.742 -18.147 -10.771 +OBL H65 H65 H H 0 -13.663 -18.226 -11.857 +OBL H66 H66 H H 0 -16.464 -11.850 -10.659 +OBL H67 H67 H H 0 -15.867 -10.407 -10.915 +OBL H68 H68 H H 0 -15.623 -11.719 -8.403 +OBL H69 H69 H H 0 -16.788 -10.673 -8.717 +OBL H71 H71 H H 0 -12.546 -9.916 -6.476 +OBL H72 H72 H H 0 -11.684 -10.627 -4.524 +OBL H73 H73 H H 0 -13.012 -9.877 -2.973 +OBL H74 H74 H H 0 -12.267 -12.614 -3.713 +OBL H75 H75 H H 0 -13.568 -12.209 -7.298 +OBL H76 H76 H H 0 -10.781 -12.083 -6.771 +OBL H77 H77 H H 0 -11.490 -13.096 -7.751 +OBL H78 H78 H H 0 -10.565 -11.419 -8.808 +OBL H79 H79 H H 0 -15.490 -12.939 -5.283 +OBL H80 H80 H H 0 -17.473 -13.068 -0.934 +OBL H81 H81 H H 0 -13.907 -12.063 0.757 +OBL H82 H82 H H 0 -12.893 -11.985 -1.308 +OBL H83 H83 H H 0 -15.227 -12.980 2.743 +OBL H84 H84 H H 0 -16.639 -12.472 3.253 +OBL H85 H85 H H 0 -15.629 -11.454 2.578 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +OBL C4 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){4|C<4>} +OBL C5 C(C[5]C[5]N[5])2(CH3) +OBL C6 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){1|C<3>,1|C<4>,1|H<1>} +OBL C7 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +OBL C8 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +OBL C9 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]H){1|C<3>,2|C<4>} +OBL C10 C(C[5]C[5]N[5])2(H) +OBL C11 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>,1|H<1>} +OBL C12 C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)2{1|C<3>} +OBL C13 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +OBL C14 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){1|C<3>,2|C<4>} +OBL C15 C(C[5]C[5]N[5])2(CH3) +OBL C16 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){2|C<4>,2|H<1>} +OBL C17 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<4>,1|H<1>} +OBL C18 C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H){1|C<3>,1|N<2>,2|C<4>} +OBL C2 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +OBL C1 C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5])(CH3){2|C<3>,2|H<1>,3|C<4>} +OBL C3 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){2|C<4>} +OBL C19 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(N[5]C[5])(H){2|C<3>,5|C<4>} +OBL C26 C(C[5]C[5]2C)(CNO)(H)2 +OBL C25 C(C[5]C[5]2C)(H)3 +OBL C20 C(C[5]C[5]2N[5])(H)3 +OBL N21 N[5](C[5]C[5]2C)(C[5]C[5]C){1|N<2>,2|H<1>,4|C<4>} +OBL N22 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +OBL N23 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +OBL N24 N[5](C[5]C[5]2H)(C[5]C[5]C){1|H<1>,1|N<2>,5|C<4>} +OBL C27 C(CC[5]HH)(NHH)(O) +OBL O28 O(CCN) +OBL N29 N(CCO)(H)2 +OBL C30 C(C[5]C[5]2H)(CCHH)(H)2 +OBL C31 C(CC[5]HH)(CNO)(H)2 +OBL C32 C(CCHH)(NHH)(O) +OBL O34 O(CCN) +OBL N33 N(CCO)(H)2 +OBL C35 C(CC[5]2)(H)3 +OBL C36 C(C[5]C[5]2C)(H)3 +OBL C37 C(C[5]C[5]2C)(CNO)(H)2 +OBL C38 C(CC[5]HH)(NHH)(O) +OBL O39 O(CCN) +OBL N40 N(CCO)(H)2 +OBL C41 C(C[5]C[5]2H)(CCHH)(H)2 +OBL C42 C(CC[5]HH)(CNO)(H)2 +OBL C43 C(CCHH)(NHH)(O) +OBL O44 O(CCN) +OBL N45 N(CCO)(H)2 +OBL C46 C(C[5]C[5]2C)(H)3 +OBL C47 C(C[5]C[5]2C)(H)3 +OBL C48 C(C[5]C[5]2H)(CCHH)(H)2 +OBL C49 C(CC[5]HH)(CNO)(H)2 +OBL C50 C(CCHH)(NHH)(O) +OBL O51 O(CCN) +OBL N52 N(CCO)(H)2 +OBL C53 C(CC[5]2)(H)3 +OBL C54 C(C[5]C[5]2C)(H)3 +OBL C55 C(C[5]C[5]2C)(CCHH)(H)2 +OBL C56 C(CC[5]HH)(CNO)(H)2 +OBL C57 C(CCHH)(NCH)(O) +OBL O58 O(CCN) +OBL N59 N(CCHH)(CCO)(H) +OBL C60 C(C[5]C[5]2H)(CNO)(H)2 +OBL C61 C(CC[5]HH)(NHH)(O) +OBL O63 O(CCN) +OBL N62 N(CCO)(H)2 +OBL C1P C(CHHO)(NCH)(H)2 +OBL C2P C(CHHN)(OP)(H)2 +OBL O3 O(CCHH)(PO3) +OBL O4 O(PO3) +OBL O5 O(PO3) +OBL P P(OC[5])(OC)(O)2 +OBL O2 O(C[5]C[5]2H)(PO3) +OBL C3R C[5](C[5]C[5]HO)(C[5]O[5]CH)(OP)(H){1|H<1>,1|N<3>} +OBL C2R C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +OBL O7R O(C[5]C[5]2H)(H) +OBL C1R C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>,3|H<1>} +OBL O6R O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +OBL C4R C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +OBL C5R C(C[5]C[5]O[5]H)(OH)(H)2 +OBL O8R O(CC[5]HH)(H) +OBL N1B N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|O<2>,2|C<3>,2|C<4>,2|H<1>} +OBL C8B C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,4|H<1>} +OBL C2B C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>} +OBL N3B N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>} +OBL C9B C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|O<2>,2|H<1>} +OBL C4B C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]O)(H){1|H<1>,1|N<3>,2|C<3>} +OBL C5B C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(OC){1|C<3>,1|H<1>,1|N<2>} +OBL C6B C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +OBL C7B C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>} +OBL C5M C(OC[6a])(H)3 +OBL O5M O(C[6a]C[6a]2)(CH3) +OBL H1 H(C[5]C[5]2C) +OBL H2 H(CC[5]2) +OBL H3 H(C[5]C[5]2C) +OBL H4 H(C[5]C[5]2C) +OBL H5 H(C[5]C[5]2C) +OBL H6 H(C[5]C[5]2N[5]) +OBL H7 H(CC[5]CH) +OBL H8 H(CC[5]CH) +OBL H9 H(CC[5]HH) +OBL H10 H(CC[5]HH) +OBL H11 H(CC[5]HH) +OBL H12 H(CC[5]HH) +OBL H13 H(CC[5]HH) +OBL H14 H(CC[5]HH) +OBL H15 H(NCH) +OBL H16 H(NCH) +OBL H17 H(CC[5]CH) +OBL H18 H(CC[5]CH) +OBL H19 H(CCCH) +OBL H20 H(CCCH) +OBL H21 H(NCH) +OBL H22 H(NCH) +OBL H23 H(CCHH) +OBL H24 H(CCHH) +OBL H25 H(CCHH) +OBL H26 H(CC[5]HH) +OBL H27 H(CC[5]HH) +OBL H28 H(CC[5]HH) +OBL H29 H(CC[5]CH) +OBL H30 H(CC[5]CH) +OBL H31 H(NCH) +OBL H32 H(NCH) +OBL H33 H(CC[5]CH) +OBL H34 H(CC[5]CH) +OBL H35 H(CCCH) +OBL H36 H(CCCH) +OBL H37 H(NCH) +OBL H38 H(NCH) +OBL H39 H(CC[5]HH) +OBL H40 H(CC[5]HH) +OBL H41 H(CC[5]HH) +OBL H42 H(CC[5]HH) +OBL H43 H(CC[5]HH) +OBL H44 H(CC[5]HH) +OBL H45 H(CC[5]CH) +OBL H46 H(CC[5]CH) +OBL H47 H(CCCH) +OBL H48 H(CCCH) +OBL H49 H(NCH) +OBL H50 H(NCH) +OBL H51 H(CCHH) +OBL H52 H(CCHH) +OBL H53 H(CCHH) +OBL H54 H(CC[5]HH) +OBL H55 H(CC[5]HH) +OBL H56 H(CC[5]HH) +OBL H57 H(CC[5]CH) +OBL H58 H(CC[5]CH) +OBL H59 H(CCCH) +OBL H60 H(CCCH) +OBL H61 H(NCC) +OBL H62 H(CC[5]CH) +OBL H63 H(CC[5]CH) +OBL H64 H(NCH) +OBL H65 H(NCH) +OBL H66 H(CCHN) +OBL H67 H(CCHN) +OBL H68 H(CCHO) +OBL H69 H(CCHO) +OBL H71 H(C[5]C[5]2O) +OBL H72 H(C[5]C[5]2O) +OBL H73 H(OC[5]) +OBL H74 H(C[5]N[5a]C[5]O[5]) +OBL H75 H(C[5]C[5]O[5]C) +OBL H76 H(CC[5]HO) +OBL H77 H(CC[5]HO) +OBL H78 H(OC) +OBL H79 H(C[5a]N[5a]2) +OBL H80 H(C[6a]C[5a,6a]C[6a]) +OBL H81 H(C[6a]C[6a]2) +OBL H82 H(C[6a]C[5a,6a]C[6a]) +OBL H83 H(CHHO) +OBL H84 H(CHHO) +OBL H85 H(CHHO) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +OBL N23 CO SINGLE n 1.93 0.04 1.93 0.04 +OBL N24 CO SINGLE n 1.93 0.04 1.93 0.04 +OBL CO N22 SINGLE n 1.93 0.04 1.93 0.04 +OBL CO N21 SINGLE n 1.93 0.04 1.93 0.04 +OBL C12 C46 SINGLE n 1.536 0.0103 1.536 0.0103 +OBL C15 C53 SINGLE n 1.518 0.0100 1.518 0.0100 +OBL C13 C48 SINGLE n 1.544 0.0100 1.544 0.0100 +OBL C12 C13 SINGLE n 1.546 0.0100 1.546 0.0100 +OBL C13 C14 SINGLE n 1.518 0.0114 1.518 0.0114 +OBL C17 C54 SINGLE n 1.543 0.0100 1.543 0.0100 +OBL C48 C49 SINGLE n 1.533 0.0100 1.533 0.0100 +OBL C50 O51 DOUBLE n 1.236 0.0100 1.236 0.0100 +OBL C11 C12 SINGLE n 1.524 0.0126 1.524 0.0126 +OBL C12 C47 SINGLE n 1.536 0.0103 1.536 0.0103 +OBL C14 C15 DOUBLE n 1.347 0.0200 1.347 0.0200 +OBL C15 C16 SINGLE n 1.347 0.0200 1.347 0.0200 +OBL C14 N23 SINGLE n 1.357 0.0200 1.357 0.0200 +OBL C16 C17 SINGLE n 1.524 0.0126 1.524 0.0126 +OBL C17 C55 SINGLE n 1.543 0.0100 1.543 0.0100 +OBL C17 C18 SINGLE n 1.562 0.0100 1.562 0.0100 +OBL C11 N23 DOUBLE n 1.357 0.0200 1.357 0.0200 +OBL C10 C11 SINGLE n 1.369 0.0200 1.369 0.0200 +OBL C16 N24 DOUBLE n 1.294 0.0168 1.294 0.0168 +OBL C49 C50 SINGLE n 1.515 0.0100 1.515 0.0100 +OBL C50 N52 SINGLE n 1.325 0.0100 1.325 0.0100 +OBL C55 C56 SINGLE n 1.533 0.0100 1.533 0.0100 +OBL C9 C10 DOUBLE n 1.369 0.0200 1.369 0.0200 +OBL C19 N24 SINGLE n 1.473 0.0164 1.473 0.0164 +OBL C38 N40 SINGLE n 1.329 0.0100 1.329 0.0100 +OBL C61 N62 SINGLE n 1.329 0.0100 1.329 0.0100 +OBL C57 O58 DOUBLE n 1.234 0.0183 1.234 0.0183 +OBL C37 C38 SINGLE n 1.516 0.0100 1.516 0.0100 +OBL C7 C37 SINGLE n 1.562 0.0100 1.562 0.0100 +OBL C38 O39 DOUBLE n 1.236 0.0100 1.236 0.0100 +OBL C18 C60 SINGLE n 1.540 0.0100 1.540 0.0100 +OBL C18 C19 SINGLE n 1.533 0.0142 1.533 0.0142 +OBL C60 C61 SINGLE n 1.520 0.0100 1.520 0.0100 +OBL C56 C57 SINGLE n 1.510 0.0100 1.510 0.0100 +OBL C57 N59 SINGLE n 1.338 0.0100 1.338 0.0100 +OBL C1 C19 SINGLE n 1.525 0.0100 1.525 0.0100 +OBL C9 N22 SINGLE n 1.355 0.0191 1.355 0.0191 +OBL C8 C9 SINGLE n 1.518 0.0114 1.518 0.0114 +OBL N59 C1P SINGLE n 1.457 0.0150 1.457 0.0150 +OBL C1P C2P SINGLE n 1.506 0.0200 1.506 0.0200 +OBL C27 N29 SINGLE n 1.329 0.0100 1.329 0.0100 +OBL C61 O63 DOUBLE n 1.236 0.0100 1.236 0.0100 +OBL C6 N22 DOUBLE n 1.357 0.0200 1.357 0.0200 +OBL C26 C27 SINGLE n 1.514 0.0112 1.514 0.0112 +OBL C2 C26 SINGLE n 1.558 0.0100 1.558 0.0100 +OBL C7 C8 SINGLE n 1.555 0.0100 1.555 0.0100 +OBL C8 C41 SINGLE n 1.544 0.0100 1.544 0.0100 +OBL C6 C7 SINGLE n 1.524 0.0126 1.524 0.0126 +OBL C7 C36 SINGLE n 1.535 0.0100 1.535 0.0100 +OBL C5 C6 SINGLE n 1.347 0.0200 1.347 0.0200 +OBL C1 N21 SINGLE n 1.482 0.0104 1.482 0.0104 +OBL C4 N21 SINGLE n 1.294 0.0168 1.294 0.0168 +OBL C27 O28 DOUBLE n 1.236 0.0100 1.236 0.0100 +OBL C2 C1 SINGLE n 1.560 0.0175 1.560 0.0175 +OBL C1 C20 SINGLE n 1.517 0.0100 1.517 0.0100 +OBL C2P O3 SINGLE n 1.421 0.0188 1.421 0.0188 +OBL C5R O8R SINGLE n 1.418 0.0110 1.418 0.0110 +OBL C4 C5 DOUBLE n 1.347 0.0200 1.347 0.0200 +OBL C5 C35 SINGLE n 1.518 0.0100 1.518 0.0100 +OBL C4 C3 SINGLE n 1.518 0.0114 1.518 0.0114 +OBL C2 C3 SINGLE n 1.563 0.0100 1.563 0.0100 +OBL C2 C25 SINGLE n 1.530 0.0100 1.530 0.0100 +OBL O3 P SINGLE n 1.600 0.0131 1.600 0.0131 +OBL C41 C42 SINGLE n 1.533 0.0100 1.533 0.0100 +OBL C42 C43 SINGLE n 1.515 0.0100 1.515 0.0100 +OBL C3 C30 SINGLE n 1.550 0.0100 1.550 0.0100 +OBL C4R C5R SINGLE n 1.511 0.0100 1.511 0.0100 +OBL C43 O44 DOUBLE n 1.236 0.0100 1.236 0.0100 +OBL C43 N45 SINGLE n 1.325 0.0100 1.325 0.0100 +OBL O5 P DOUBLE n 1.491 0.0100 1.491 0.0100 +OBL O4 P SINGLE n 1.491 0.0100 1.491 0.0100 +OBL P O2 SINGLE n 1.607 0.0100 1.607 0.0100 +OBL C3R C4R SINGLE n 1.527 0.0114 1.527 0.0114 +OBL O6R C4R SINGLE n 1.444 0.0100 1.444 0.0100 +OBL C30 C31 SINGLE n 1.533 0.0100 1.533 0.0100 +OBL O2 C3R SINGLE n 1.421 0.0119 1.421 0.0119 +OBL C3R C2R SINGLE n 1.531 0.0118 1.531 0.0118 +OBL C1R O6R SINGLE n 1.428 0.0100 1.428 0.0100 +OBL C31 C32 SINGLE n 1.515 0.0100 1.515 0.0100 +OBL C2R C1R SINGLE n 1.519 0.0100 1.519 0.0100 +OBL C2R O7R SINGLE n 1.412 0.0100 1.412 0.0100 +OBL N1B C2B SINGLE y 1.352 0.0114 1.352 0.0114 +OBL C2B N3B DOUBLE y 1.311 0.0100 1.311 0.0100 +OBL C1R N1B SINGLE n 1.452 0.0111 1.452 0.0111 +OBL C32 O34 DOUBLE n 1.236 0.0100 1.236 0.0100 +OBL C32 N33 SINGLE n 1.325 0.0100 1.325 0.0100 +OBL N1B C8B SINGLE y 1.380 0.0127 1.380 0.0127 +OBL N3B C9B SINGLE y 1.391 0.0100 1.391 0.0100 +OBL C8B C9B DOUBLE y 1.403 0.0100 1.403 0.0100 +OBL C8B C7B SINGLE y 1.392 0.0100 1.392 0.0100 +OBL C9B C4B SINGLE y 1.397 0.0100 1.397 0.0100 +OBL C6B C7B DOUBLE y 1.375 0.0100 1.375 0.0100 +OBL C4B C5B DOUBLE y 1.384 0.0115 1.384 0.0115 +OBL C5B C6B SINGLE y 1.405 0.0144 1.405 0.0144 +OBL C5B O5M SINGLE n 1.375 0.0100 1.375 0.0100 +OBL C5M O5M SINGLE n 1.424 0.0142 1.424 0.0142 +OBL C8 H1 SINGLE n 1.092 0.0100 0.993 0.0100 +OBL C10 H2 SINGLE n 1.085 0.0150 0.943 0.0200 +OBL C13 H3 SINGLE n 1.092 0.0100 0.993 0.0100 +OBL C18 H4 SINGLE n 1.092 0.0100 0.995 0.0100 +OBL C3 H5 SINGLE n 1.092 0.0100 0.985 0.0144 +OBL C19 H6 SINGLE n 1.092 0.0100 0.988 0.0162 +OBL C26 H7 SINGLE n 1.092 0.0100 0.990 0.0100 +OBL C26 H8 SINGLE n 1.092 0.0100 0.990 0.0100 +OBL C25 H9 SINGLE n 1.092 0.0100 0.974 0.0132 +OBL C25 H10 SINGLE n 1.092 0.0100 0.974 0.0132 +OBL C25 H11 SINGLE n 1.092 0.0100 0.974 0.0132 +OBL C20 H12 SINGLE n 1.092 0.0100 0.976 0.0200 +OBL C20 H13 SINGLE n 1.092 0.0100 0.976 0.0200 +OBL C20 H14 SINGLE n 1.092 0.0100 0.976 0.0200 +OBL N29 H15 SINGLE n 1.013 0.0120 0.887 0.0200 +OBL N29 H16 SINGLE n 1.013 0.0120 0.887 0.0200 +OBL C30 H17 SINGLE n 1.092 0.0100 0.985 0.0191 +OBL C30 H18 SINGLE n 1.092 0.0100 0.985 0.0191 +OBL C31 H19 SINGLE n 1.092 0.0100 0.968 0.0146 +OBL C31 H20 SINGLE n 1.092 0.0100 0.968 0.0146 +OBL N33 H21 SINGLE n 1.013 0.0120 0.887 0.0200 +OBL N33 H22 SINGLE n 1.013 0.0120 0.887 0.0200 +OBL C35 H23 SINGLE n 1.092 0.0100 0.970 0.0100 +OBL C35 H24 SINGLE n 1.092 0.0100 0.970 0.0100 +OBL C35 H25 SINGLE n 1.092 0.0100 0.970 0.0100 +OBL C36 H26 SINGLE n 1.092 0.0100 0.976 0.0200 +OBL C36 H27 SINGLE n 1.092 0.0100 0.976 0.0200 +OBL C36 H28 SINGLE n 1.092 0.0100 0.976 0.0200 +OBL C37 H29 SINGLE n 1.092 0.0100 0.970 0.0132 +OBL C37 H30 SINGLE n 1.092 0.0100 0.970 0.0132 +OBL N40 H31 SINGLE n 1.013 0.0120 0.887 0.0200 +OBL N40 H32 SINGLE n 1.013 0.0120 0.887 0.0200 +OBL C41 H33 SINGLE n 1.092 0.0100 0.985 0.0191 +OBL C41 H34 SINGLE n 1.092 0.0100 0.985 0.0191 +OBL C42 H35 SINGLE n 1.092 0.0100 0.968 0.0146 +OBL C42 H36 SINGLE n 1.092 0.0100 0.968 0.0146 +OBL N45 H37 SINGLE n 1.013 0.0120 0.887 0.0200 +OBL N45 H38 SINGLE n 1.013 0.0120 0.887 0.0200 +OBL C46 H39 SINGLE n 1.092 0.0100 0.976 0.0200 +OBL C46 H40 SINGLE n 1.092 0.0100 0.976 0.0200 +OBL C46 H41 SINGLE n 1.092 0.0100 0.976 0.0200 +OBL C47 H42 SINGLE n 1.092 0.0100 0.976 0.0200 +OBL C47 H43 SINGLE n 1.092 0.0100 0.976 0.0200 +OBL C47 H44 SINGLE n 1.092 0.0100 0.976 0.0200 +OBL C48 H45 SINGLE n 1.092 0.0100 0.985 0.0191 +OBL C48 H46 SINGLE n 1.092 0.0100 0.985 0.0191 +OBL C49 H47 SINGLE n 1.092 0.0100 0.968 0.0146 +OBL C49 H48 SINGLE n 1.092 0.0100 0.968 0.0146 +OBL N52 H49 SINGLE n 1.013 0.0120 0.887 0.0200 +OBL N52 H50 SINGLE n 1.013 0.0120 0.887 0.0200 +OBL C53 H51 SINGLE n 1.092 0.0100 0.970 0.0100 +OBL C53 H52 SINGLE n 1.092 0.0100 0.970 0.0100 +OBL C53 H53 SINGLE n 1.092 0.0100 0.970 0.0100 +OBL C54 H54 SINGLE n 1.092 0.0100 0.976 0.0200 +OBL C54 H55 SINGLE n 1.092 0.0100 0.976 0.0200 +OBL C54 H56 SINGLE n 1.092 0.0100 0.976 0.0200 +OBL C55 H57 SINGLE n 1.092 0.0100 0.978 0.0105 +OBL C55 H58 SINGLE n 1.092 0.0100 0.978 0.0105 +OBL C56 H59 SINGLE n 1.092 0.0100 0.968 0.0146 +OBL C56 H60 SINGLE n 1.092 0.0100 0.968 0.0146 +OBL N59 H61 SINGLE n 1.013 0.0120 0.874 0.0200 +OBL C60 H62 SINGLE n 1.092 0.0100 0.975 0.0153 +OBL C60 H63 SINGLE n 1.092 0.0100 0.975 0.0153 +OBL N62 H64 SINGLE n 1.013 0.0120 0.887 0.0200 +OBL N62 H65 SINGLE n 1.013 0.0120 0.887 0.0200 +OBL C1P H66 SINGLE n 1.092 0.0100 0.979 0.0175 +OBL C1P H67 SINGLE n 1.092 0.0100 0.979 0.0175 +OBL C2P H68 SINGLE n 1.092 0.0100 0.984 0.0151 +OBL C2P H69 SINGLE n 1.092 0.0100 0.984 0.0151 +OBL C3R H71 SINGLE n 1.092 0.0100 0.986 0.0150 +OBL C2R H72 SINGLE n 1.092 0.0100 0.991 0.0200 +OBL O7R H73 SINGLE n 0.972 0.0180 0.839 0.0200 +OBL C1R H74 SINGLE n 1.092 0.0100 0.994 0.0114 +OBL C4R H75 SINGLE n 1.092 0.0100 0.990 0.0200 +OBL C5R H76 SINGLE n 1.092 0.0100 0.979 0.0200 +OBL C5R H77 SINGLE n 1.092 0.0100 0.979 0.0200 +OBL O8R H78 SINGLE n 0.972 0.0180 0.846 0.0200 +OBL C2B H79 SINGLE n 1.085 0.0150 0.939 0.0149 +OBL C4B H80 SINGLE n 1.085 0.0150 0.948 0.0200 +OBL C6B H81 SINGLE n 1.085 0.0150 0.941 0.0192 +OBL C7B H82 SINGLE n 1.085 0.0150 0.941 0.0169 +OBL C5M H83 SINGLE n 1.092 0.0100 0.971 0.0159 +OBL C5M H84 SINGLE n 1.092 0.0100 0.971 0.0159 +OBL C5M H85 SINGLE n 1.092 0.0100 0.971 0.0159 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +OBL CO N23 C14 125.6290 5.0 +OBL CO N23 C11 125.6290 5.0 +OBL CO N24 C16 125.9360 5.0 +OBL CO N24 C19 125.9360 5.0 +OBL CO N22 C9 125.6290 5.0 +OBL CO N22 C6 125.6290 5.0 +OBL CO N21 C1 125.9360 5.0 +OBL CO N21 C4 125.9360 5.0 +OBL N21 C4 C5 123.194 3.00 +OBL N21 C4 C3 112.289 2.95 +OBL C5 C4 C3 124.518 3.00 +OBL C6 C5 C4 122.150 3.00 +OBL C6 C5 C35 118.925 1.50 +OBL C4 C5 C35 118.925 1.50 +OBL N22 C6 C7 112.181 1.50 +OBL N22 C6 C5 123.098 1.50 +OBL C7 C6 C5 124.721 3.00 +OBL C37 C7 C8 106.147 3.00 +OBL C37 C7 C6 111.549 3.00 +OBL C37 C7 C36 110.778 1.50 +OBL C8 C7 C6 103.889 3.00 +OBL C8 C7 C36 111.605 1.50 +OBL C6 C7 C36 110.864 1.70 +OBL C9 C8 C7 103.889 3.00 +OBL C9 C8 C41 111.549 3.00 +OBL C9 C8 H1 111.033 3.00 +OBL C7 C8 C41 114.479 1.67 +OBL C7 C8 H1 110.439 1.50 +OBL C41 C8 H1 109.515 1.50 +OBL C10 C9 N22 123.425 3.00 +OBL C10 C9 C8 123.392 3.00 +OBL N22 C9 C8 113.183 1.78 +OBL C11 C10 C9 124.283 3.00 +OBL C11 C10 H2 117.859 2.75 +OBL C9 C10 H2 117.859 2.75 +OBL C12 C11 N23 113.814 1.50 +OBL C12 C11 C10 122.652 2.57 +OBL N23 C11 C10 123.534 3.00 +OBL C46 C12 C13 112.404 3.00 +OBL C46 C12 C11 110.864 1.70 +OBL C46 C12 C47 109.315 1.50 +OBL C13 C12 C11 103.889 3.00 +OBL C13 C12 C47 112.404 3.00 +OBL C11 C12 C47 110.864 1.70 +OBL C48 C13 C12 115.886 3.00 +OBL C48 C13 C14 111.549 3.00 +OBL C48 C13 H3 109.515 1.50 +OBL C12 C13 C14 103.889 3.00 +OBL C12 C13 H3 110.273 1.50 +OBL C14 C13 H3 111.033 3.00 +OBL C13 C14 C15 124.895 3.00 +OBL C13 C14 N23 111.833 1.78 +OBL C15 C14 N23 123.272 1.50 +OBL C53 C15 C14 118.925 1.50 +OBL C53 C15 C16 118.925 1.50 +OBL C14 C15 C16 122.150 3.00 +OBL C15 C16 C17 124.518 3.00 +OBL C15 C16 N24 123.194 3.00 +OBL C17 C16 N24 112.289 2.95 +OBL C54 C17 C16 110.864 1.70 +OBL C54 C17 C55 109.774 1.50 +OBL C54 C17 C18 111.996 1.50 +OBL C16 C17 C55 111.549 3.00 +OBL C16 C17 C18 103.889 3.00 +OBL C55 C17 C18 110.822 1.50 +OBL C17 C18 C60 115.816 1.50 +OBL C17 C18 C19 104.595 3.00 +OBL C17 C18 H4 107.985 1.50 +OBL C60 C18 C19 114.226 3.00 +OBL C60 C18 H4 108.011 1.50 +OBL C19 C18 H4 107.700 2.40 +OBL C26 C2 C1 113.530 3.00 +OBL C26 C2 C3 107.144 1.50 +OBL C26 C2 C25 110.191 1.50 +OBL C1 C2 C3 104.595 3.00 +OBL C1 C2 C25 113.530 3.00 +OBL C3 C2 C25 114.132 1.50 +OBL C19 C1 N21 108.813 3.00 +OBL C19 C1 C2 114.334 3.00 +OBL C19 C1 C20 111.229 3.00 +OBL N21 C1 C2 104.755 3.00 +OBL N21 C1 C20 110.055 3.00 +OBL C2 C1 C20 113.530 3.00 +OBL C4 C3 C2 103.889 3.00 +OBL C4 C3 C30 111.549 3.00 +OBL C4 C3 H5 111.033 3.00 +OBL C2 C3 C30 118.950 1.50 +OBL C2 C3 H5 108.277 1.50 +OBL C30 C3 H5 109.515 1.50 +OBL N24 C19 C18 104.755 3.00 +OBL N24 C19 C1 108.813 3.00 +OBL N24 C19 H6 110.121 1.50 +OBL C18 C19 C1 114.334 3.00 +OBL C18 C19 H6 110.152 2.22 +OBL C1 C19 H6 108.123 1.50 +OBL C27 C26 C2 115.051 1.50 +OBL C27 C26 H7 108.462 1.50 +OBL C27 C26 H8 108.462 1.50 +OBL C2 C26 H7 108.507 1.50 +OBL C2 C26 H8 108.507 1.50 +OBL H7 C26 H8 107.490 1.50 +OBL C2 C25 H9 109.469 1.50 +OBL C2 C25 H10 109.469 1.50 +OBL C2 C25 H11 109.469 1.50 +OBL H9 C25 H10 109.332 1.58 +OBL H9 C25 H11 109.332 1.58 +OBL H10 C25 H11 109.332 1.58 +OBL C1 C20 H12 109.484 1.50 +OBL C1 C20 H13 109.484 1.50 +OBL C1 C20 H14 109.484 1.50 +OBL H12 C20 H13 109.496 2.13 +OBL H12 C20 H14 109.496 2.13 +OBL H13 C20 H14 109.496 2.13 +OBL C1 N21 C4 108.128 3.00 +OBL C9 N22 C6 108.742 1.50 +OBL C14 N23 C11 108.742 1.50 +OBL C16 N24 C19 108.128 3.00 +OBL N29 C27 C26 116.762 3.00 +OBL N29 C27 O28 122.063 1.50 +OBL C26 C27 O28 121.175 2.80 +OBL C27 N29 H15 119.975 1.50 +OBL C27 N29 H16 119.975 1.50 +OBL H15 N29 H16 120.050 3.00 +OBL C3 C30 C31 114.209 3.00 +OBL C3 C30 H17 108.813 1.50 +OBL C3 C30 H18 108.813 1.50 +OBL C31 C30 H17 108.703 1.50 +OBL C31 C30 H18 108.703 1.50 +OBL H17 C30 H18 107.711 1.50 +OBL C30 C31 C32 113.468 3.00 +OBL C30 C31 H19 108.869 1.50 +OBL C30 C31 H20 108.869 1.50 +OBL C32 C31 H19 108.867 1.50 +OBL C32 C31 H20 108.867 1.50 +OBL H19 C31 H20 107.930 1.50 +OBL C31 C32 O34 120.409 1.50 +OBL C31 C32 N33 117.063 2.62 +OBL O34 C32 N33 122.527 1.50 +OBL C32 N33 H21 119.917 2.87 +OBL C32 N33 H22 119.917 2.87 +OBL H21 N33 H22 120.165 3.00 +OBL C5 C35 H23 109.470 1.50 +OBL C5 C35 H24 109.470 1.50 +OBL C5 C35 H25 109.470 1.50 +OBL H23 C35 H24 109.470 1.50 +OBL H23 C35 H25 109.470 1.50 +OBL H24 C35 H25 109.470 1.50 +OBL C7 C36 H26 109.463 1.50 +OBL C7 C36 H27 109.463 1.50 +OBL C7 C36 H28 109.463 1.50 +OBL H26 C36 H27 109.332 1.58 +OBL H26 C36 H28 109.332 1.58 +OBL H27 C36 H28 109.332 1.58 +OBL C38 C37 C7 115.438 2.39 +OBL C38 C37 H29 108.462 1.50 +OBL C38 C37 H30 108.462 1.50 +OBL C7 C37 H29 108.418 1.50 +OBL C7 C37 H30 108.418 1.50 +OBL H29 C37 H30 107.490 1.50 +OBL N40 C38 C37 116.762 3.00 +OBL N40 C38 O39 122.063 1.50 +OBL C37 C38 O39 121.175 2.80 +OBL C38 N40 H31 119.975 1.50 +OBL C38 N40 H32 119.975 1.50 +OBL H31 N40 H32 120.050 3.00 +OBL C8 C41 C42 114.209 3.00 +OBL C8 C41 H33 108.813 1.50 +OBL C8 C41 H34 108.813 1.50 +OBL C42 C41 H33 108.703 1.50 +OBL C42 C41 H34 108.703 1.50 +OBL H33 C41 H34 107.711 1.50 +OBL C41 C42 C43 113.468 3.00 +OBL C41 C42 H35 108.869 1.50 +OBL C41 C42 H36 108.869 1.50 +OBL C43 C42 H35 108.867 1.50 +OBL C43 C42 H36 108.867 1.50 +OBL H35 C42 H36 107.930 1.50 +OBL C42 C43 O44 120.409 1.50 +OBL C42 C43 N45 117.063 2.62 +OBL O44 C43 N45 122.527 1.50 +OBL C43 N45 H37 119.917 2.87 +OBL C43 N45 H38 119.917 2.87 +OBL H37 N45 H38 120.165 3.00 +OBL C12 C46 H39 109.464 1.50 +OBL C12 C46 H40 109.464 1.50 +OBL C12 C46 H41 109.464 1.50 +OBL H39 C46 H40 109.332 1.58 +OBL H39 C46 H41 109.332 1.58 +OBL H40 C46 H41 109.332 1.58 +OBL C12 C47 H42 109.464 1.50 +OBL C12 C47 H43 109.464 1.50 +OBL C12 C47 H44 109.464 1.50 +OBL H42 C47 H43 109.332 1.58 +OBL H42 C47 H44 109.332 1.58 +OBL H43 C47 H44 109.332 1.58 +OBL C13 C48 C49 114.209 3.00 +OBL C13 C48 H45 108.813 1.50 +OBL C13 C48 H46 108.813 1.50 +OBL C49 C48 H45 108.703 1.50 +OBL C49 C48 H46 108.703 1.50 +OBL H45 C48 H46 107.711 1.50 +OBL C48 C49 C50 113.468 3.00 +OBL C48 C49 H47 108.869 1.50 +OBL C48 C49 H48 108.869 1.50 +OBL C50 C49 H47 108.867 1.50 +OBL C50 C49 H48 108.867 1.50 +OBL H47 C49 H48 107.930 1.50 +OBL O51 C50 C49 120.409 1.50 +OBL O51 C50 N52 122.527 1.50 +OBL C49 C50 N52 117.063 2.62 +OBL C50 N52 H49 119.917 2.87 +OBL C50 N52 H50 119.917 2.87 +OBL H49 N52 H50 120.165 3.00 +OBL C15 C53 H51 109.470 1.50 +OBL C15 C53 H52 109.470 1.50 +OBL C15 C53 H53 109.470 1.50 +OBL H51 C53 H52 109.470 1.50 +OBL H51 C53 H53 109.470 1.50 +OBL H52 C53 H53 109.470 1.50 +OBL C17 C54 H54 109.463 1.50 +OBL C17 C54 H55 109.463 1.50 +OBL C17 C54 H56 109.463 1.50 +OBL H54 C54 H55 109.332 1.58 +OBL H54 C54 H56 109.332 1.58 +OBL H55 C54 H56 109.332 1.58 +OBL C17 C55 C56 115.629 1.50 +OBL C17 C55 H57 108.531 1.50 +OBL C17 C55 H58 108.531 1.50 +OBL C56 C55 H57 108.376 1.50 +OBL C56 C55 H58 108.376 1.50 +OBL H57 C55 H58 107.571 1.50 +OBL C55 C56 C57 113.194 3.00 +OBL C55 C56 H59 109.494 1.50 +OBL C55 C56 H60 109.494 1.50 +OBL C57 C56 H59 109.407 1.50 +OBL C57 C56 H60 109.407 1.50 +OBL H59 C56 H60 107.930 1.50 +OBL O58 C57 C56 121.526 2.07 +OBL O58 C57 N59 122.032 1.50 +OBL C56 C57 N59 116.443 2.17 +OBL C57 N59 C1P 123.268 1.50 +OBL C57 N59 H61 118.444 3.00 +OBL C1P N59 H61 118.287 3.00 +OBL C18 C60 C61 112.782 3.00 +OBL C18 C60 H62 108.983 1.50 +OBL C18 C60 H63 108.983 1.50 +OBL C61 C60 H62 108.950 1.50 +OBL C61 C60 H63 108.950 1.50 +OBL H62 C60 H63 107.658 1.50 +OBL N62 C61 C60 116.858 1.50 +OBL N62 C61 O63 122.364 1.50 +OBL C60 C61 O63 120.779 1.50 +OBL C61 N62 H64 119.975 1.50 +OBL C61 N62 H65 119.975 1.50 +OBL H64 N62 H65 120.050 3.00 +OBL N59 C1P C2P 112.176 2.30 +OBL N59 C1P H66 108.581 1.50 +OBL N59 C1P H67 108.581 1.50 +OBL C2P C1P H66 109.243 1.50 +OBL C2P C1P H67 109.243 1.50 +OBL H66 C1P H67 108.339 3.00 +OBL C1P C2P O3 109.479 3.00 +OBL C1P C2P H68 109.671 2.16 +OBL C1P C2P H69 109.671 2.16 +OBL O3 C2P H68 109.451 1.50 +OBL O3 C2P H69 109.451 1.50 +OBL H68 C2P H69 108.575 3.00 +OBL C2P O3 P 119.008 2.40 +OBL O3 P O5 108.008 3.00 +OBL O3 P O4 108.008 3.00 +OBL O3 P O2 100.661 3.00 +OBL O5 P O4 118.304 1.50 +OBL O5 P O2 109.493 3.00 +OBL O4 P O2 109.493 3.00 +OBL P O2 C3R 121.082 1.50 +OBL C4R C3R O2 109.279 2.42 +OBL C4R C3R C2R 102.511 1.50 +OBL C4R C3R H71 110.726 2.46 +OBL O2 C3R C2R 111.755 2.80 +OBL O2 C3R H71 110.576 1.50 +OBL C2R C3R H71 110.368 2.92 +OBL C3R C2R C1R 101.348 1.50 +OBL C3R C2R O7R 112.059 3.00 +OBL C3R C2R H72 110.368 2.92 +OBL C1R C2R O7R 110.814 3.00 +OBL C1R C2R H72 110.342 1.91 +OBL O7R C2R H72 110.904 1.50 +OBL C2R O7R H73 109.217 3.00 +OBL O6R C1R C2R 106.114 1.65 +OBL O6R C1R N1B 108.593 1.50 +OBL O6R C1R H74 109.833 2.53 +OBL C2R C1R N1B 113.836 2.21 +OBL C2R C1R H74 109.222 1.50 +OBL N1B C1R H74 109.130 1.50 +OBL C4R O6R C1R 109.502 2.85 +OBL C5R C4R C3R 114.817 2.32 +OBL C5R C4R O6R 109.116 1.52 +OBL C5R C4R H75 108.980 1.50 +OBL C3R C4R O6R 105.543 1.50 +OBL C3R C4R H75 109.150 1.50 +OBL O6R C4R H75 109.120 1.50 +OBL O8R C5R C4R 111.425 3.00 +OBL O8R C5R H76 109.289 1.50 +OBL O8R C5R H77 109.289 1.50 +OBL C4R C5R H76 109.295 2.17 +OBL C4R C5R H77 109.295 2.17 +OBL H76 C5R H77 108.243 3.00 +OBL C5R O8R H78 109.004 3.00 +OBL C2B N1B C1R 126.845 3.00 +OBL C2B N1B C8B 106.414 1.50 +OBL C1R N1B C8B 126.742 3.00 +OBL N1B C8B C9B 106.420 1.50 +OBL N1B C8B C7B 132.098 1.74 +OBL C9B C8B C7B 121.482 1.50 +OBL N1B C2B N3B 112.636 1.50 +OBL N1B C2B H79 122.941 3.00 +OBL N3B C2B H79 124.423 1.50 +OBL C2B N3B C9B 105.259 1.50 +OBL N3B C9B C8B 109.271 3.00 +OBL N3B C9B C4B 130.558 3.00 +OBL C8B C9B C4B 120.171 1.50 +OBL C9B C4B C5B 117.844 1.50 +OBL C9B C4B H80 120.934 1.50 +OBL C5B C4B H80 121.222 1.50 +OBL C4B C5B C6B 121.494 1.50 +OBL C4B C5B O5M 122.328 3.00 +OBL C6B C5B O5M 116.184 3.00 +OBL C7B C6B C5B 121.040 1.50 +OBL C7B C6B H81 119.548 1.50 +OBL C5B C6B H81 119.413 1.50 +OBL C8B C7B C6B 117.963 1.50 +OBL C8B C7B H82 121.319 1.50 +OBL C6B C7B H82 120.718 1.50 +OBL O5M C5M H83 109.437 1.50 +OBL O5M C5M H84 109.437 1.50 +OBL O5M C5M H85 109.437 1.50 +OBL H83 C5M H84 109.501 1.55 +OBL H83 C5M H85 109.501 1.55 +OBL H84 C5M H85 109.501 1.55 +OBL C5B O5M C5M 117.328 1.50 +OBL N23 CO N24 89.62 5.86 +OBL N23 CO N21 180.0 11.69 +OBL N23 CO N22 89.62 5.86 +OBL N24 CO N21 89.62 5.86 +OBL N24 CO N22 180.0 11.69 +OBL N21 CO N22 89.62 5.86 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +OBL sp2_sp2_1 N21 C4 C5 C35 180.000 5.0 2 +OBL sp2_sp3_1 C5 C4 C3 C30 -60.000 20.0 6 +OBL sp2_sp2_2 C5 C4 N21 C1 180.000 5.0 1 +OBL sp2_sp2_3 C13 C14 C15 C53 0.000 5.0 2 +OBL sp2_sp2_4 C15 C14 N23 C11 180.000 5.0 1 +OBL sp2_sp2_5 C53 C15 C16 C17 0.000 5.0 2 +OBL sp2_sp3_2 C14 C15 C53 H51 0.000 20.0 6 +OBL sp2_sp3_3 C15 C16 C17 C54 -60.000 20.0 6 +OBL sp2_sp2_6 C15 C16 N24 C19 180.000 5.0 1 +OBL sp3_sp3_1 C54 C17 C18 C60 -60.000 10.0 3 +OBL sp3_sp3_2 C55 C17 C54 H54 60.000 10.0 3 +OBL sp3_sp3_3 C54 C17 C55 C56 180.000 10.0 3 +OBL sp3_sp3_4 C60 C18 C19 N24 -60.000 10.0 3 +OBL sp3_sp3_5 C17 C18 C60 C61 180.000 10.0 3 +OBL sp3_sp3_6 C20 C1 C2 C26 -60.000 10.0 3 +OBL sp3_sp3_7 C26 C2 C3 C30 -60.000 10.0 3 +OBL sp3_sp3_8 C25 C2 C26 C27 -60.000 10.0 3 +OBL sp3_sp3_9 C26 C2 C25 H9 180.000 10.0 3 +OBL sp3_sp3_10 C20 C1 C19 N24 -60.000 10.0 3 +OBL sp3_sp3_11 C19 C1 C20 H12 180.000 10.0 3 +OBL sp2_sp3_4 C4 N21 C1 C20 -120.000 20.0 6 +OBL sp3_sp3_12 C4 C3 C30 C31 180.000 10.0 3 +OBL sp2_sp3_5 C16 N24 C19 C18 0.000 20.0 6 +OBL sp2_sp3_6 N29 C27 C26 C2 120.000 20.0 6 +OBL sp2_sp2_7 C35 C5 C6 N22 0.000 5.0 2 +OBL sp2_sp3_7 C6 C5 C35 H23 0.000 20.0 6 +OBL sp2_sp2_8 C26 C27 N29 H15 180.000 5.0 2 +OBL sp3_sp3_13 C3 C30 C31 C32 180.000 10.0 3 +OBL sp2_sp2_9 C5 C6 N22 C9 180.000 5.0 1 +OBL sp2_sp3_8 C5 C6 C7 C37 -60.000 20.0 6 +OBL sp2_sp3_9 O34 C32 C31 C30 120.000 20.0 6 +OBL sp2_sp2_10 C31 C32 N33 H21 180.000 5.0 2 +OBL sp2_sp3_10 N40 C38 C37 C7 120.000 20.0 6 +OBL sp2_sp2_11 C37 C38 N40 H31 180.000 5.0 2 +OBL sp3_sp3_14 H26 C36 C7 C37 180.000 10.0 3 +OBL sp3_sp3_15 C38 C37 C7 C36 60.000 10.0 3 +OBL sp3_sp3_16 C37 C7 C8 C41 -60.000 10.0 3 +OBL sp3_sp3_17 C8 C41 C42 C43 180.000 10.0 3 +OBL sp2_sp3_11 O44 C43 C42 C41 120.000 20.0 6 +OBL sp2_sp2_12 C42 C43 N45 H37 180.000 5.0 2 +OBL sp3_sp3_18 C13 C48 C49 C50 180.000 10.0 3 +OBL sp2_sp3_12 O51 C50 C49 C48 120.000 20.0 6 +OBL sp2_sp2_13 O51 C50 N52 H49 0.000 5.0 2 +OBL sp3_sp3_19 C42 C41 C8 C9 180.000 10.0 3 +OBL sp2_sp3_13 C10 C9 C8 C41 -60.000 20.0 6 +OBL sp3_sp3_20 C17 C55 C56 C57 180.000 10.0 3 +OBL sp2_sp3_14 O58 C57 C56 C55 120.000 20.0 6 +OBL sp2_sp2_14 O58 C57 N59 C1P 0.000 5.0 2 +OBL sp2_sp3_15 C57 N59 C1P C2P 120.000 20.0 6 +OBL sp2_sp3_16 N62 C61 C60 C18 120.000 20.0 6 +OBL sp2_sp2_15 C10 C9 N22 C6 180.000 5.0 1 +OBL sp2_sp2_16 C11 C10 C9 N22 0.000 5.0 2 +OBL sp2_sp2_17 C60 C61 N62 H64 180.000 5.0 2 +OBL sp3_sp3_21 N59 C1P C2P O3 180.000 10.0 3 +OBL sp3_sp3_22 C1P C2P O3 P 180.000 10.0 3 +OBL sp3_sp3_23 C2P O3 P O5 60.000 10.0 3 +OBL sp3_sp3_24 C3R O2 P O3 -60.000 10.0 3 +OBL sp3_sp3_25 C4R C3R O2 P 180.000 10.0 3 +OBL sp2_sp2_18 C9 C10 C11 C12 180.000 5.0 2 +OBL sp3_sp3_26 O7R C2R C3R O2 180.000 10.0 3 +OBL sp3_sp3_27 O2 C3R C4R C5R 60.000 10.0 3 +OBL sp3_sp3_28 C3R C2R O7R H73 180.000 10.0 3 +OBL sp3_sp3_29 O6R C1R C2R O7R 60.000 10.0 3 +OBL sp3_sp3_30 C2R C1R O6R C4R 60.000 10.0 3 +OBL sp2_sp3_17 C2B N1B C1R O6R 150.000 20.0 6 +OBL sp3_sp3_31 C5R C4R O6R C1R 180.000 10.0 3 +OBL sp3_sp3_32 C3R C4R C5R O8R 180.000 10.0 3 +OBL sp3_sp3_33 C4R C5R O8R H78 180.000 10.0 3 +OBL const_0 C9B C8B N1B C2B 0.000 0.0 1 +OBL const_1 N3B C2B N1B C1R 180.000 0.0 1 +OBL const_2 N1B C8B C9B N3B 0.000 0.0 1 +OBL const_3 C6B C7B C8B N1B 180.000 0.0 1 +OBL sp2_sp2_19 C10 C11 N23 C14 180.000 5.0 1 +OBL sp2_sp3_18 C10 C11 C12 C46 60.000 20.0 6 +OBL const_4 N1B C2B N3B C9B 0.000 0.0 1 +OBL const_5 C8B C9B N3B C2B 0.000 0.0 1 +OBL const_6 C5B C4B C9B N3B 180.000 0.0 1 +OBL const_7 C9B C4B C5B O5M 180.000 0.0 1 +OBL const_8 O5M C5B C6B C7B 180.000 0.0 1 +OBL sp2_sp2_20 C4B C5B O5M C5M 180.000 5.0 2 +OBL const_9 C5B C6B C7B C8B 0.000 0.0 1 +OBL sp2_sp3_19 H83 C5M O5M C5B -60.000 20.0 3 +OBL sp3_sp3_34 C47 C12 C46 H39 -60.000 10.0 3 +OBL sp3_sp3_35 C46 C12 C47 H42 -60.000 10.0 3 +OBL sp3_sp3_36 C46 C12 C13 C48 -60.000 10.0 3 +OBL sp2_sp3_20 C15 C14 C13 C48 -60.000 20.0 6 +OBL sp3_sp3_37 C12 C13 C48 C49 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +OBL chir_1 C7 C6 C8 C37 positive +OBL chir_2 C8 C9 C7 C41 positive +OBL chir_3 C12 C11 C13 C46 both +OBL chir_4 C13 C14 C12 C48 positive +OBL chir_5 C17 C16 C18 C55 negative +OBL chir_6 C18 C19 C17 C60 negative +OBL chir_7 C2 C1 C3 C26 positive +OBL chir_8 C1 N21 C19 C2 negative +OBL chir_9 C3 C4 C2 C30 positive +OBL chir_10 C19 N24 C1 C18 negative +OBL chir_11 P O2 O3 O4 both +OBL chir_12 C3R O2 C4R C2R positive +OBL chir_13 C2R O7R C1R C3R negative +OBL chir_14 C1R O6R N1B C2R positive +OBL chir_15 C4R O6R C3R C5R negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +OBL plan-26 CO 0.060 +OBL plan-26 N23 0.060 +OBL plan-26 C14 0.060 +OBL plan-26 C11 0.060 +OBL plan-27 CO 0.060 +OBL plan-27 N24 0.060 +OBL plan-27 C16 0.060 +OBL plan-27 C19 0.060 +OBL plan-28 CO 0.060 +OBL plan-28 N22 0.060 +OBL plan-28 C9 0.060 +OBL plan-28 C6 0.060 +OBL plan-29 CO 0.060 +OBL plan-29 N21 0.060 +OBL plan-29 C1 0.060 +OBL plan-29 C4 0.060 +OBL plan-1 C1R 0.020 +OBL plan-1 C2B 0.020 +OBL plan-1 C4B 0.020 +OBL plan-1 C7B 0.020 +OBL plan-1 C8B 0.020 +OBL plan-1 C9B 0.020 +OBL plan-1 H79 0.020 +OBL plan-1 N1B 0.020 +OBL plan-1 N3B 0.020 +OBL plan-2 C4B 0.020 +OBL plan-2 C5B 0.020 +OBL plan-2 C6B 0.020 +OBL plan-2 C7B 0.020 +OBL plan-2 C8B 0.020 +OBL plan-2 C9B 0.020 +OBL plan-2 H80 0.020 +OBL plan-2 H81 0.020 +OBL plan-2 H82 0.020 +OBL plan-2 N1B 0.020 +OBL plan-2 N3B 0.020 +OBL plan-2 O5M 0.020 +OBL plan-3 C3 0.020 +OBL plan-3 C4 0.020 +OBL plan-3 C5 0.020 +OBL plan-3 N21 0.020 +OBL plan-4 C35 0.020 +OBL plan-4 C4 0.020 +OBL plan-4 C5 0.020 +OBL plan-4 C6 0.020 +OBL plan-5 C5 0.020 +OBL plan-5 C6 0.020 +OBL plan-5 C7 0.020 +OBL plan-5 N22 0.020 +OBL plan-6 C10 0.020 +OBL plan-6 C8 0.020 +OBL plan-6 C9 0.020 +OBL plan-6 N22 0.020 +OBL plan-7 C10 0.020 +OBL plan-7 C11 0.020 +OBL plan-7 C9 0.020 +OBL plan-7 H2 0.020 +OBL plan-8 C10 0.020 +OBL plan-8 C11 0.020 +OBL plan-8 C12 0.020 +OBL plan-8 N23 0.020 +OBL plan-9 C13 0.020 +OBL plan-9 C14 0.020 +OBL plan-9 C15 0.020 +OBL plan-9 N23 0.020 +OBL plan-10 C14 0.020 +OBL plan-10 C15 0.020 +OBL plan-10 C16 0.020 +OBL plan-10 C53 0.020 +OBL plan-11 C15 0.020 +OBL plan-11 C16 0.020 +OBL plan-11 C17 0.020 +OBL plan-11 N24 0.020 +OBL plan-12 C26 0.020 +OBL plan-12 C27 0.020 +OBL plan-12 N29 0.020 +OBL plan-12 O28 0.020 +OBL plan-13 C27 0.020 +OBL plan-13 H15 0.020 +OBL plan-13 H16 0.020 +OBL plan-13 N29 0.020 +OBL plan-14 C31 0.020 +OBL plan-14 C32 0.020 +OBL plan-14 N33 0.020 +OBL plan-14 O34 0.020 +OBL plan-15 C32 0.020 +OBL plan-15 H21 0.020 +OBL plan-15 H22 0.020 +OBL plan-15 N33 0.020 +OBL plan-16 C37 0.020 +OBL plan-16 C38 0.020 +OBL plan-16 N40 0.020 +OBL plan-16 O39 0.020 +OBL plan-17 C38 0.020 +OBL plan-17 H31 0.020 +OBL plan-17 H32 0.020 +OBL plan-17 N40 0.020 +OBL plan-18 C42 0.020 +OBL plan-18 C43 0.020 +OBL plan-18 N45 0.020 +OBL plan-18 O44 0.020 +OBL plan-19 C43 0.020 +OBL plan-19 H37 0.020 +OBL plan-19 H38 0.020 +OBL plan-19 N45 0.020 +OBL plan-20 C49 0.020 +OBL plan-20 C50 0.020 +OBL plan-20 N52 0.020 +OBL plan-20 O51 0.020 +OBL plan-21 C50 0.020 +OBL plan-21 H49 0.020 +OBL plan-21 H50 0.020 +OBL plan-21 N52 0.020 +OBL plan-22 C56 0.020 +OBL plan-22 C57 0.020 +OBL plan-22 N59 0.020 +OBL plan-22 O58 0.020 +OBL plan-23 C1P 0.020 +OBL plan-23 C57 0.020 +OBL plan-23 H61 0.020 +OBL plan-23 N59 0.020 +OBL plan-24 C60 0.020 +OBL plan-24 C61 0.020 +OBL plan-24 N62 0.020 +OBL plan-24 O63 0.020 +OBL plan-25 C61 0.020 +OBL plan-25 H64 0.020 +OBL plan-25 H65 0.020 +OBL plan-25 N62 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +OBL ring-1 C4 NO +OBL ring-1 C2 NO +OBL ring-1 C1 NO +OBL ring-1 C3 NO +OBL ring-1 N21 NO +OBL ring-2 C11 NO +OBL ring-2 C12 NO +OBL ring-2 C13 NO +OBL ring-2 C14 NO +OBL ring-2 N23 NO +OBL ring-3 C16 NO +OBL ring-3 C17 NO +OBL ring-3 C18 NO +OBL ring-3 C19 NO +OBL ring-3 N24 NO +OBL ring-4 C6 NO +OBL ring-4 C7 NO +OBL ring-4 C8 NO +OBL ring-4 C9 NO +OBL ring-4 N22 NO +OBL ring-5 C3R NO +OBL ring-5 C2R NO +OBL ring-5 C1R NO +OBL ring-5 O6R NO +OBL ring-5 C4R NO +OBL ring-6 N1B YES +OBL ring-6 C8B YES +OBL ring-6 C2B YES +OBL ring-6 N3B YES +OBL ring-6 C9B YES +OBL ring-7 C8B YES +OBL ring-7 C9B YES +OBL ring-7 C4B YES +OBL ring-7 C5B YES +OBL ring-7 C6B YES +OBL ring-7 C7B YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OBL acedrg 312 'dictionary generator' +OBL 'acedrg_database' 12 'data source' +OBL rdkit 2019.09.1 'Chemoinformatics tool' +OBL servalcat 0.4.93 'optimization tool' +OBL metalCoord 0.1.68 'metal coordination analysis' diff --git a/o/OBV.cif b/o/OBV.cif new file mode 100644 index 000000000..e66915f1f --- /dev/null +++ b/o/OBV.cif @@ -0,0 +1,734 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +OBV OBV 12,18-DIDECARBOXY-SIROHEME NON-POLYMER 94 56 . + +data_comp_OBV +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +OBV FE FE FE FE 2.00 0.151 -18.599 16.961 +OBV O2C O2C O O 0 1.168 -24.857 14.115 +OBV CCC CCC C C 0 1.139 -24.525 15.318 +OBV O1C O1C O OC -1 2.029 -23.851 15.879 +OBV CBC CBC C CH2 0 -0.056 -24.971 16.156 +OBV CAC CAC C CH2 0 -1.236 -24.003 16.162 +OBV C3C C3C C CR5 0 -0.973 -22.691 16.860 +OBV C4C C4C C CR5 0 -0.527 -21.518 16.276 +OBV CHD CHD C C1 0 -0.235 -21.284 14.925 +OBV C2C C2C C CR5 0 -1.101 -22.449 18.199 +OBV CDC CDC C CH3 0 -1.575 -23.440 19.232 +OBV C1C C1C C CR5 0 -0.781 -21.130 18.409 +OBV NC NC N NRD5 -1 -0.409 -20.558 17.233 +OBV ND ND N NRD5 1 0.506 -18.972 14.962 +OBV C1D C1D C CR5 0 0.320 -20.152 14.316 +OBV C2D C2D C CR5 0 0.814 -20.050 13.029 +OBV CAD CAD C CH2 0 0.816 -21.137 11.985 +OBV CBD CBD C CH2 0 -0.455 -21.199 11.142 +OBV CCD CCD C C 0 -0.339 -22.052 9.882 +OBV O1D O1D O OC -1 0.184 -21.536 8.872 +OBV O2D O2D O O 0 -0.773 -23.223 9.925 +OBV C4D C4D C CR5 0 1.101 -18.128 14.071 +OBV C3D C3D C CR5 0 1.278 -18.775 12.874 +OBV CDD CDD C CH3 0 1.891 -18.207 11.620 +OBV CHC CHC C C1 0 -0.748 -20.410 19.655 +OBV C4B C4B C CR5 0 -0.655 -19.027 19.879 +OBV C3B C3B C CH1 0 -0.624 -18.336 21.244 +OBV CAB CAB C CH2 0 -1.310 -19.033 22.457 +OBV CBB CBB C CH2 0 -0.453 -20.007 23.269 +OBV CCB CCB C C 0 0.538 -19.339 24.205 +OBV O1B O1B O OC -1 1.708 -19.171 23.800 +OBV O2B O2B O O 0 0.135 -18.991 25.335 +OBV C2B C2B C CT 0 -1.162 -16.909 20.868 +OBV CMB CMB C CH3 0 -0.449 -15.831 21.717 +OBV CDB CDB C CH2 0 -2.720 -16.662 20.892 +OBV CEB CEB C C 0 -3.617 -17.554 20.043 +OBV O3B O3B O O 0 -4.089 -18.578 20.579 +OBV O4B O4B O OC -1 -3.836 -17.190 18.867 +OBV C1B C1B C CR5 0 -0.708 -16.874 19.399 +OBV NB NB N NRD5 1 -0.503 -18.119 18.870 +OBV CHB CHB C C1 0 -0.607 -15.724 18.630 +OBV C4A C4A C CR5 0 -0.113 -15.599 17.353 +OBV NA NA N NRD5 -1 0.320 -16.611 16.570 +OBV C1A C1A C CR5 0 0.995 -16.041 15.510 +OBV CHA CHA C C1 0 1.410 -16.761 14.401 +OBV C2A C2A C CT 0 1.266 -14.536 15.734 +OBV CMA CMA C CH3 0 2.582 -14.402 16.538 +OBV CDA CDA C CH2 0 1.383 -13.640 14.432 +OBV CEA CEA C C 0 1.573 -12.127 14.531 +OBV O3A O3A O OC -1 1.342 -11.487 15.580 +OBV O4A O4A O O 0 1.982 -11.586 13.481 +OBV C3A C3A C CH1 0 0.001 -14.265 16.629 +OBV CAA CAA C CH2 0 -1.379 -13.964 15.969 +OBV CBA CBA C CH2 0 -1.895 -12.522 16.034 +OBV CCA CCA C C 0 -2.528 -12.017 14.749 +OBV O2A O2A O O 0 -3.742 -12.243 14.564 +OBV O1A O1A O OC -1 -1.803 -11.400 13.940 +OBV HBC1 HBC1 H H 0 0.247 -25.105 17.084 +OBV HBC2 HBC2 H H 0 -0.365 -25.843 15.818 +OBV HAC1 HAC1 H H 0 -2.004 -24.449 16.580 +OBV HAC2 HAC2 H H 0 -1.501 -23.830 15.232 +OBV HHD HHD H H 0 -0.473 -21.980 14.330 +OBV HDC1 HDC1 H H 0 -1.279 -23.170 20.115 +OBV HDC2 HDC2 H H 0 -1.211 -24.319 19.040 +OBV HDC3 HDC3 H H 0 -2.545 -23.484 19.219 +OBV HAD1 HAD1 H H 0 0.942 -22.007 12.423 +OBV HAD2 HAD2 H H 0 1.585 -21.021 11.385 +OBV HBD1 HBD1 H H 0 -0.705 -20.283 10.879 +OBV HBD2 HBD2 H H 0 -1.185 -21.557 11.697 +OBV HDD1 HDD1 H H 0 1.883 -17.237 11.654 +OBV HDD2 HDD2 H H 0 1.383 -18.494 10.845 +OBV HDD3 HDD3 H H 0 2.808 -18.517 11.537 +OBV HHC HHC H H 0 -0.750 -20.959 20.421 +OBV H3B H3B H H 0 0.350 -18.279 21.434 +OBV HAB1 HAB1 H H 0 -2.100 -19.518 22.128 +OBV HAB2 HAB2 H H 0 -1.635 -18.338 23.075 +OBV HBB1 HBB1 H H 0 0.042 -20.591 22.654 +OBV HBB2 HBB2 H H 0 -1.046 -20.579 23.801 +OBV HMB1 HMB1 H H 0 -0.671 -15.955 22.661 +OBV HMB2 HMB2 H H 0 -0.739 -14.940 21.436 +OBV HMB3 HMB3 H H 0 0.519 -15.902 21.599 +OBV HDB1 HDB1 H H 0 -2.879 -15.742 20.611 +OBV HDB2 HDB2 H H 0 -3.027 -16.725 21.815 +OBV HHB HHB H H 0 -0.949 -14.931 19.014 +OBV HHA HHA H H 0 2.012 -16.331 13.817 +OBV HMA1 HMA1 H H 0 2.677 -13.486 16.865 +OBV HMA2 HMA2 H H 0 3.342 -14.618 15.962 +OBV HMA3 HMA3 H H 0 2.577 -15.015 17.298 +OBV HDA1 HDA1 H H 0 0.595 -13.800 13.885 +OBV HDA2 HDA2 H H 0 2.136 -13.981 13.915 +OBV H3A H3A H H 0 0.200 -13.558 17.299 +OBV HAA1 HAA1 H H 0 -2.058 -14.533 16.400 +OBV HAA2 HAA2 H H 0 -1.347 -14.242 15.027 +OBV HBA1 HBA1 H H 0 -1.159 -11.919 16.272 +OBV HBA2 HBA2 H H 0 -2.563 -12.461 16.750 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +OBV O2C O(CCO) +OBV CCC C(CCHH)(O)2 +OBV O1C O(CCO) +OBV CBC C(CC[5a]HH)(COO)(H)2 +OBV CAC C(C[5a]C[5a]2)(CCHH)(H)2 +OBV C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +OBV C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +OBV CHD C(C[5a]C[5a]N[5a])2(H) +OBV C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +OBV CDC C(C[5a]C[5a]2)(H)3 +OBV C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +OBV NC N[5a](C[5a]C[5a]C)2{2|C<4>} +OBV ND N[5a](C[5a]C[5a]C)2{2|C<4>} +OBV C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +OBV C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +OBV CAD C(C[5a]C[5a]2)(CCHH)(H)2 +OBV CBD C(CC[5a]HH)(COO)(H)2 +OBV CCD C(CCHH)(O)2 +OBV O1D O(CCO) +OBV O2D O(CCO) +OBV C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +OBV C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +OBV CDD C(C[5a]C[5a]2)(H)3 +OBV CHC C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +OBV C4B C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,2|C<4>} +OBV C3B C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +OBV CAB C(C[5]C[5]2H)(CCHH)(H)2 +OBV CBB C(CC[5]HH)(COO)(H)2 +OBV CCB C(CCHH)(O)2 +OBV O1B O(CCO) +OBV O2B O(CCO) +OBV C2B C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +OBV CMB C(C[5]C[5]2C)(H)3 +OBV CDB C(C[5]C[5]2C)(COO)(H)2 +OBV CEB C(CC[5]HH)(O)2 +OBV O3B O(CCO) +OBV O4B O(CCO) +OBV C1B C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>,1|H<1>} +OBV NB N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +OBV CHB C(C[5]C[5]N[5])2(H) +OBV C4A C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]H){1|C<3>,2|C<4>} +OBV NA N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +OBV C1A C[5](C[5]C[5]CC)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +OBV CHA C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +OBV C2A C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +OBV CMA C(C[5]C[5]2C)(H)3 +OBV CDA C(C[5]C[5]2C)(COO)(H)2 +OBV CEA C(CC[5]HH)(O)2 +OBV O3A O(CCO) +OBV O4A O(CCO) +OBV C3A C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +OBV CAA C(C[5]C[5]2H)(CCHH)(H)2 +OBV CBA C(CC[5]HH)(COO)(H)2 +OBV CCA C(CCHH)(O)2 +OBV O2A O(CCO) +OBV O1A O(CCO) +OBV HBC1 H(CCCH) +OBV HBC2 H(CCCH) +OBV HAC1 H(CC[5a]CH) +OBV HAC2 H(CC[5a]CH) +OBV HHD H(CC[5a]2) +OBV HDC1 H(CC[5a]HH) +OBV HDC2 H(CC[5a]HH) +OBV HDC3 H(CC[5a]HH) +OBV HAD1 H(CC[5a]CH) +OBV HAD2 H(CC[5a]CH) +OBV HBD1 H(CCCH) +OBV HBD2 H(CCCH) +OBV HDD1 H(CC[5a]HH) +OBV HDD2 H(CC[5a]HH) +OBV HDD3 H(CC[5a]HH) +OBV HHC H(CC[5a]C[5]) +OBV H3B H(C[5]C[5]2C) +OBV HAB1 H(CC[5]CH) +OBV HAB2 H(CC[5]CH) +OBV HBB1 H(CCCH) +OBV HBB2 H(CCCH) +OBV HMB1 H(CC[5]HH) +OBV HMB2 H(CC[5]HH) +OBV HMB3 H(CC[5]HH) +OBV HDB1 H(CC[5]CH) +OBV HDB2 H(CC[5]CH) +OBV HHB H(CC[5]2) +OBV HHA H(CC[5a]C[5]) +OBV HMA1 H(CC[5]HH) +OBV HMA2 H(CC[5]HH) +OBV HMA3 H(CC[5]HH) +OBV HDA1 H(CC[5]CH) +OBV HDA2 H(CC[5]CH) +OBV H3A H(C[5]C[5]2C) +OBV HAA1 H(CC[5]CH) +OBV HAA2 H(CC[5]CH) +OBV HBA1 H(CCCH) +OBV HBA2 H(CCCH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +OBV NC FE SINGLE n 1.9 0.06 1.9 0.06 +OBV FE ND SINGLE n 1.9 0.06 1.9 0.06 +OBV FE NB SINGLE n 1.9 0.06 1.9 0.06 +OBV FE NA SINGLE n 1.9 0.06 1.9 0.06 +OBV O2C CCC DOUBLE n 1.249 0.0161 1.249 0.0161 +OBV CCC O1C SINGLE n 1.249 0.0161 1.249 0.0161 +OBV CCC CBC SINGLE n 1.526 0.0100 1.526 0.0100 +OBV CBC CAC SINGLE n 1.526 0.0100 1.526 0.0100 +OBV CAC C3C SINGLE n 1.502 0.0100 1.502 0.0100 +OBV C3C C4C DOUBLE y 1.374 0.0147 1.374 0.0147 +OBV C3C C2C SINGLE y 1.361 0.0149 1.361 0.0149 +OBV C4C CHD SINGLE n 1.393 0.0200 1.393 0.0200 +OBV C4C NC SINGLE y 1.350 0.0200 1.350 0.0200 +OBV CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +OBV C2C CDC SINGLE n 1.501 0.0106 1.501 0.0106 +OBV C2C C1C DOUBLE y 1.361 0.0165 1.361 0.0165 +OBV C1C NC SINGLE y 1.350 0.0200 1.350 0.0200 +OBV C1C CHC SINGLE n 1.435 0.0190 1.435 0.0190 +OBV ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +OBV ND C4D DOUBLE y 1.350 0.0200 1.350 0.0200 +OBV C1D C2D SINGLE y 1.374 0.0147 1.374 0.0147 +OBV C2D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +OBV C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +OBV CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +OBV CBD CCD SINGLE n 1.526 0.0100 1.526 0.0100 +OBV CCD O1D SINGLE n 1.249 0.0161 1.249 0.0161 +OBV CCD O2D DOUBLE n 1.249 0.0161 1.249 0.0161 +OBV C4D C3D SINGLE y 1.361 0.0165 1.361 0.0165 +OBV C4D CHA SINGLE n 1.435 0.0190 1.435 0.0190 +OBV C3D CDD SINGLE n 1.501 0.0106 1.501 0.0106 +OBV CHC C4B DOUBLE n 1.393 0.0200 1.393 0.0200 +OBV C4B C3B SINGLE n 1.518 0.0114 1.518 0.0114 +OBV C4B NB SINGLE n 1.365 0.0200 1.365 0.0200 +OBV C3B CAB SINGLE n 1.544 0.0100 1.544 0.0100 +OBV C3B C2B SINGLE n 1.555 0.0100 1.555 0.0100 +OBV CAB CBB SINGLE n 1.526 0.0118 1.526 0.0118 +OBV CBB CCB SINGLE n 1.518 0.0135 1.518 0.0135 +OBV CCB O1B SINGLE n 1.249 0.0161 1.249 0.0161 +OBV CCB O2B DOUBLE n 1.249 0.0161 1.249 0.0161 +OBV C2B CMB SINGLE n 1.535 0.0100 1.535 0.0100 +OBV C2B CDB SINGLE n 1.549 0.0142 1.549 0.0142 +OBV C2B C1B SINGLE n 1.524 0.0126 1.524 0.0126 +OBV CDB CEB SINGLE n 1.518 0.0135 1.518 0.0135 +OBV CEB O3B DOUBLE n 1.249 0.0161 1.249 0.0161 +OBV CEB O4B SINGLE n 1.249 0.0161 1.249 0.0161 +OBV C1B NB DOUBLE n 1.357 0.0200 1.357 0.0200 +OBV C1B CHB SINGLE n 1.369 0.0200 1.369 0.0200 +OBV CHB C4A DOUBLE n 1.369 0.0200 1.369 0.0200 +OBV C4A NA SINGLE n 1.355 0.0191 1.355 0.0191 +OBV C4A C3A SINGLE n 1.518 0.0114 1.518 0.0114 +OBV NA C1A SINGLE n 1.366 0.0200 1.366 0.0200 +OBV C1A CHA DOUBLE n 1.381 0.0136 1.381 0.0136 +OBV C1A C2A SINGLE n 1.524 0.0126 1.524 0.0126 +OBV C2A CMA SINGLE n 1.535 0.0100 1.535 0.0100 +OBV C2A CDA SINGLE n 1.549 0.0142 1.549 0.0142 +OBV C2A C3A SINGLE n 1.555 0.0100 1.555 0.0100 +OBV CDA CEA SINGLE n 1.518 0.0135 1.518 0.0135 +OBV CEA O3A SINGLE n 1.249 0.0161 1.249 0.0161 +OBV CEA O4A DOUBLE n 1.249 0.0161 1.249 0.0161 +OBV C3A CAA SINGLE n 1.544 0.0100 1.544 0.0100 +OBV CAA CBA SINGLE n 1.526 0.0118 1.526 0.0118 +OBV CBA CCA SINGLE n 1.518 0.0135 1.518 0.0135 +OBV CCA O2A DOUBLE n 1.249 0.0161 1.249 0.0161 +OBV CCA O1A SINGLE n 1.249 0.0161 1.249 0.0161 +OBV CBC HBC1 SINGLE n 1.092 0.0100 0.985 0.0125 +OBV CBC HBC2 SINGLE n 1.092 0.0100 0.985 0.0125 +OBV CAC HAC1 SINGLE n 1.092 0.0100 0.983 0.0149 +OBV CAC HAC2 SINGLE n 1.092 0.0100 0.983 0.0149 +OBV CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +OBV CDC HDC1 SINGLE n 1.092 0.0100 0.971 0.0135 +OBV CDC HDC2 SINGLE n 1.092 0.0100 0.971 0.0135 +OBV CDC HDC3 SINGLE n 1.092 0.0100 0.971 0.0135 +OBV CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +OBV CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +OBV CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +OBV CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 +OBV CDD HDD1 SINGLE n 1.092 0.0100 0.971 0.0135 +OBV CDD HDD2 SINGLE n 1.092 0.0100 0.971 0.0135 +OBV CDD HDD3 SINGLE n 1.092 0.0100 0.971 0.0135 +OBV CHC HHC SINGLE n 1.085 0.0150 0.944 0.0100 +OBV C3B H3B SINGLE n 1.092 0.0100 0.993 0.0100 +OBV CAB HAB1 SINGLE n 1.092 0.0100 0.985 0.0191 +OBV CAB HAB2 SINGLE n 1.092 0.0100 0.985 0.0191 +OBV CBB HBB1 SINGLE n 1.092 0.0100 0.981 0.0172 +OBV CBB HBB2 SINGLE n 1.092 0.0100 0.981 0.0172 +OBV CMB HMB1 SINGLE n 1.092 0.0100 0.976 0.0200 +OBV CMB HMB2 SINGLE n 1.092 0.0100 0.976 0.0200 +OBV CMB HMB3 SINGLE n 1.092 0.0100 0.976 0.0200 +OBV CDB HDB1 SINGLE n 1.092 0.0100 0.974 0.0127 +OBV CDB HDB2 SINGLE n 1.092 0.0100 0.974 0.0127 +OBV CHB HHB SINGLE n 1.085 0.0150 0.943 0.0200 +OBV CHA HHA SINGLE n 1.085 0.0150 0.944 0.0100 +OBV CMA HMA1 SINGLE n 1.092 0.0100 0.976 0.0200 +OBV CMA HMA2 SINGLE n 1.092 0.0100 0.976 0.0200 +OBV CMA HMA3 SINGLE n 1.092 0.0100 0.976 0.0200 +OBV CDA HDA1 SINGLE n 1.092 0.0100 0.974 0.0127 +OBV CDA HDA2 SINGLE n 1.092 0.0100 0.974 0.0127 +OBV C3A H3A SINGLE n 1.092 0.0100 0.993 0.0100 +OBV CAA HAA1 SINGLE n 1.092 0.0100 0.985 0.0191 +OBV CAA HAA2 SINGLE n 1.092 0.0100 0.985 0.0191 +OBV CBA HBA1 SINGLE n 1.092 0.0100 0.981 0.0172 +OBV CBA HBA2 SINGLE n 1.092 0.0100 0.981 0.0172 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +OBV FE NC C4C 127.3755 5.0 +OBV FE NC C1C 127.3755 5.0 +OBV FE ND C1D 127.3755 5.0 +OBV FE ND C4D 127.3755 5.0 +OBV FE NB C4B 125.6290 5.0 +OBV FE NB C1B 125.6290 5.0 +OBV FE NA C4A 125.6290 5.0 +OBV FE NA C1A 125.6290 5.0 +OBV O2C CCC O1C 124.063 1.82 +OBV O2C CCC CBC 117.968 3.00 +OBV O1C CCC CBC 117.968 3.00 +OBV CCC CBC CAC 114.716 3.00 +OBV CCC CBC HBC1 108.586 1.50 +OBV CCC CBC HBC2 108.586 1.50 +OBV CAC CBC HBC1 108.790 1.50 +OBV CAC CBC HBC2 108.790 1.50 +OBV HBC1 CBC HBC2 107.505 1.50 +OBV CBC CAC C3C 113.932 3.00 +OBV CBC CAC HAC1 108.631 1.50 +OBV CBC CAC HAC2 108.631 1.50 +OBV C3C CAC HAC1 109.001 1.50 +OBV C3C CAC HAC2 109.001 1.50 +OBV HAC1 CAC HAC2 107.419 2.31 +OBV CAC C3C C4C 125.377 3.00 +OBV CAC C3C C2C 125.990 1.50 +OBV C4C C3C C2C 108.632 3.00 +OBV C3C C4C CHD 128.506 3.00 +OBV C3C C4C NC 108.743 1.50 +OBV CHD C4C NC 122.751 3.00 +OBV C4C CHD C1D 124.237 3.00 +OBV C4C CHD HHD 117.882 3.00 +OBV C1D CHD HHD 117.882 3.00 +OBV C3C C2C CDC 124.744 3.00 +OBV C3C C2C C1C 108.632 3.00 +OBV CDC C2C C1C 126.624 1.50 +OBV C2C CDC HDC1 109.572 1.50 +OBV C2C CDC HDC2 109.572 1.50 +OBV C2C CDC HDC3 109.572 1.50 +OBV HDC1 CDC HDC2 109.322 1.87 +OBV HDC1 CDC HDC3 109.322 1.87 +OBV HDC2 CDC HDC3 109.322 1.87 +OBV C2C C1C NC 108.743 1.50 +OBV C2C C1C CHC 128.506 3.00 +OBV NC C1C CHC 122.751 3.00 +OBV C4C NC C1C 105.249 3.00 +OBV C1D ND C4D 105.249 3.00 +OBV CHD C1D ND 122.751 3.00 +OBV CHD C1D C2D 128.506 3.00 +OBV ND C1D C2D 108.743 1.50 +OBV C1D C2D CAD 125.377 3.00 +OBV C1D C2D C3D 108.632 3.00 +OBV CAD C2D C3D 125.990 1.50 +OBV C2D CAD CBD 113.932 3.00 +OBV C2D CAD HAD1 109.001 1.50 +OBV C2D CAD HAD2 109.001 1.50 +OBV CBD CAD HAD1 108.631 1.50 +OBV CBD CAD HAD2 108.631 1.50 +OBV HAD1 CAD HAD2 107.419 2.31 +OBV CAD CBD CCD 114.716 3.00 +OBV CAD CBD HBD1 108.790 1.50 +OBV CAD CBD HBD2 108.790 1.50 +OBV CCD CBD HBD1 108.586 1.50 +OBV CCD CBD HBD2 108.586 1.50 +OBV HBD1 CBD HBD2 107.505 1.50 +OBV CBD CCD O1D 117.968 3.00 +OBV CBD CCD O2D 117.968 3.00 +OBV O1D CCD O2D 124.063 1.82 +OBV ND C4D C3D 108.743 1.50 +OBV ND C4D CHA 122.751 3.00 +OBV C3D C4D CHA 128.506 3.00 +OBV C2D C3D C4D 108.632 3.00 +OBV C2D C3D CDD 124.744 3.00 +OBV C4D C3D CDD 126.624 1.50 +OBV C3D CDD HDD1 109.572 1.50 +OBV C3D CDD HDD2 109.572 1.50 +OBV C3D CDD HDD3 109.572 1.50 +OBV HDD1 CDD HDD2 109.322 1.87 +OBV HDD1 CDD HDD3 109.322 1.87 +OBV HDD2 CDD HDD3 109.322 1.87 +OBV C1C CHC C4B 126.280 3.00 +OBV C1C CHC HHC 116.999 3.00 +OBV C4B CHC HHC 116.721 1.50 +OBV CHC C4B C3B 121.986 2.63 +OBV CHC C4B NB 125.472 3.00 +OBV C3B C4B NB 112.542 1.78 +OBV C4B C3B CAB 111.549 3.00 +OBV C4B C3B C2B 103.889 3.00 +OBV C4B C3B H3B 111.033 3.00 +OBV CAB C3B C2B 114.479 1.67 +OBV CAB C3B H3B 109.515 1.50 +OBV C2B C3B H3B 110.439 1.50 +OBV C3B CAB CBB 112.683 3.00 +OBV C3B CAB HAB1 108.813 1.50 +OBV C3B CAB HAB2 108.813 1.50 +OBV CBB CAB HAB1 108.901 1.50 +OBV CBB CAB HAB2 108.901 1.50 +OBV HAB1 CAB HAB2 107.711 1.50 +OBV CAB CBB CCB 113.560 3.00 +OBV CAB CBB HBB1 108.907 1.50 +OBV CAB CBB HBB2 108.907 1.50 +OBV CCB CBB HBB1 108.600 1.50 +OBV CCB CBB HBB2 108.600 1.50 +OBV HBB1 CBB HBB2 107.539 1.50 +OBV CBB CCB O1B 118.035 1.95 +OBV CBB CCB O2B 118.035 1.95 +OBV O1B CCB O2B 123.930 1.82 +OBV C3B C2B CMB 111.605 1.50 +OBV C3B C2B CDB 107.876 3.00 +OBV C3B C2B C1B 103.889 3.00 +OBV CMB C2B CDB 110.533 1.50 +OBV CMB C2B C1B 110.864 1.70 +OBV CDB C2B C1B 111.549 3.00 +OBV C2B CMB HMB1 109.463 1.50 +OBV C2B CMB HMB2 109.463 1.50 +OBV C2B CMB HMB3 109.463 1.50 +OBV HMB1 CMB HMB2 109.332 1.58 +OBV HMB1 CMB HMB3 109.332 1.58 +OBV HMB2 CMB HMB3 109.332 1.58 +OBV C2B CDB CEB 112.827 3.00 +OBV C2B CDB HDB1 108.553 1.50 +OBV C2B CDB HDB2 108.553 1.50 +OBV CEB CDB HDB1 108.667 1.50 +OBV CEB CDB HDB2 108.667 1.50 +OBV HDB1 CDB HDB2 107.489 1.50 +OBV CDB CEB O3B 117.000 3.00 +OBV CDB CEB O4B 117.000 3.00 +OBV O3B CEB O4B 125.999 3.00 +OBV C2B C1B NB 113.814 1.50 +OBV C2B C1B CHB 122.652 2.57 +OBV NB C1B CHB 123.534 3.00 +OBV C4B NB C1B 108.742 1.50 +OBV C1B CHB C4A 124.283 3.00 +OBV C1B CHB HHB 117.859 2.75 +OBV C4A CHB HHB 117.859 2.75 +OBV CHB C4A NA 123.425 3.00 +OBV CHB C4A C3A 123.392 3.00 +OBV NA C4A C3A 113.183 1.78 +OBV C4A NA C1A 108.742 1.50 +OBV NA C1A CHA 124.805 1.50 +OBV NA C1A C2A 113.178 1.50 +OBV CHA C1A C2A 122.016 2.57 +OBV C4D CHA C1A 126.159 3.00 +OBV C4D CHA HHA 116.878 3.00 +OBV C1A CHA HHA 116.964 1.50 +OBV C1A C2A CMA 110.864 1.70 +OBV C1A C2A CDA 111.549 3.00 +OBV C1A C2A C3A 103.889 3.00 +OBV CMA C2A CDA 110.533 1.50 +OBV CMA C2A C3A 111.605 1.50 +OBV CDA C2A C3A 107.876 3.00 +OBV C2A CMA HMA1 109.463 1.50 +OBV C2A CMA HMA2 109.463 1.50 +OBV C2A CMA HMA3 109.463 1.50 +OBV HMA1 CMA HMA2 109.332 1.58 +OBV HMA1 CMA HMA3 109.332 1.58 +OBV HMA2 CMA HMA3 109.332 1.58 +OBV C2A CDA CEA 112.827 3.00 +OBV C2A CDA HDA1 108.553 1.50 +OBV C2A CDA HDA2 108.553 1.50 +OBV CEA CDA HDA1 108.667 1.50 +OBV CEA CDA HDA2 108.667 1.50 +OBV HDA1 CDA HDA2 107.489 1.50 +OBV CDA CEA O3A 117.000 3.00 +OBV CDA CEA O4A 117.000 3.00 +OBV O3A CEA O4A 125.999 3.00 +OBV C4A C3A C2A 103.889 3.00 +OBV C4A C3A CAA 111.549 3.00 +OBV C4A C3A H3A 111.033 3.00 +OBV C2A C3A CAA 114.479 1.67 +OBV C2A C3A H3A 110.439 1.50 +OBV CAA C3A H3A 109.515 1.50 +OBV C3A CAA CBA 112.683 3.00 +OBV C3A CAA HAA1 108.813 1.50 +OBV C3A CAA HAA2 108.813 1.50 +OBV CBA CAA HAA1 108.901 1.50 +OBV CBA CAA HAA2 108.901 1.50 +OBV HAA1 CAA HAA2 107.711 1.50 +OBV CAA CBA CCA 113.560 3.00 +OBV CAA CBA HBA1 108.907 1.50 +OBV CAA CBA HBA2 108.907 1.50 +OBV CCA CBA HBA1 108.600 1.50 +OBV CCA CBA HBA2 108.600 1.50 +OBV HBA1 CBA HBA2 107.539 1.50 +OBV CBA CCA O2A 118.035 1.95 +OBV CBA CCA O1A 118.035 1.95 +OBV O2A CCA O1A 123.930 1.82 +OBV ND FE NC 87.8 5.52 +OBV ND FE NB 157.26 7.8 +OBV ND FE NA 87.8 5.52 +OBV NC FE NB 87.8 5.52 +OBV NC FE NA 157.26 7.8 +OBV NB FE NA 87.8 5.52 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +OBV const_0 CHC C1C NC C4C 180.000 0.0 1 +OBV sp2_sp2_1 C2C C1C CHC C4B 180.000 5.0 2 +OBV const_1 CHD C1D ND C4D 180.000 0.0 1 +OBV const_2 CHA C4D ND C1D 180.000 0.0 1 +OBV const_3 CHD C1D C2D CAD 0.000 0.0 1 +OBV sp2_sp3_1 C1D C2D CAD CBD -90.000 20.0 6 +OBV const_4 CAD C2D C3D CDD 0.000 0.0 1 +OBV sp3_sp3_1 C2D CAD CBD CCD 180.000 10.0 3 +OBV sp2_sp3_2 O1D CCD CBD CAD 120.000 20.0 6 +OBV sp2_sp3_3 O2C CCC CBC CAC 120.000 20.0 6 +OBV const_5 CDD C3D C4D CHA 0.000 0.0 1 +OBV sp2_sp2_2 ND C4D CHA C1A 0.000 5.0 2 +OBV sp2_sp3_4 C2D C3D CDD HDD1 150.000 20.0 6 +OBV sp2_sp2_3 C3B C4B CHC C1C 180.000 5.0 2 +OBV sp2_sp3_5 CHC C4B C3B CAB -60.000 20.0 6 +OBV sp2_sp2_4 CHC C4B NB C1B 180.000 5.0 1 +OBV sp3_sp3_2 C4B C3B CAB CBB 180.000 10.0 3 +OBV sp3_sp3_3 CMB C2B C3B CAB -60.000 10.0 3 +OBV sp3_sp3_4 C3B CAB CBB CCB 180.000 10.0 3 +OBV sp2_sp3_6 O1B CCB CBB CAB 120.000 20.0 6 +OBV sp3_sp3_5 CDB C2B CMB HMB1 60.000 10.0 3 +OBV sp3_sp3_6 CMB C2B CDB CEB 60.000 10.0 3 +OBV sp2_sp3_7 CHB C1B C2B CMB -60.000 20.0 6 +OBV sp2_sp3_8 O3B CEB CDB C2B 120.000 20.0 6 +OBV sp2_sp2_5 CHB C1B NB C4B 180.000 5.0 1 +OBV sp2_sp2_6 C2B C1B CHB C4A 180.000 5.0 2 +OBV sp2_sp2_7 NA C4A CHB C1B 0.000 5.0 2 +OBV sp3_sp3_7 C3C CAC CBC CCC 180.000 10.0 3 +OBV sp2_sp2_8 CHB C4A NA C1A 180.000 5.0 1 +OBV sp2_sp3_9 CHB C4A C3A CAA -60.000 20.0 6 +OBV sp2_sp2_9 CHA C1A NA C4A 180.000 5.0 1 +OBV sp2_sp2_10 NA C1A CHA C4D 0.000 5.0 2 +OBV sp2_sp3_10 CHA C1A C2A CMA -60.000 20.0 6 +OBV sp3_sp3_8 CDA C2A CMA HMA1 60.000 10.0 3 +OBV sp3_sp3_9 CMA C2A CDA CEA 60.000 10.0 3 +OBV sp3_sp3_10 CMA C2A C3A CAA -60.000 10.0 3 +OBV sp2_sp3_11 O3A CEA CDA C2A 120.000 20.0 6 +OBV sp2_sp3_12 C4C C3C CAC CBC -90.000 20.0 6 +OBV sp3_sp3_11 C4A C3A CAA CBA 180.000 10.0 3 +OBV sp3_sp3_12 C3A CAA CBA CCA 180.000 10.0 3 +OBV sp2_sp3_13 O2A CCA CBA CAA 120.000 20.0 6 +OBV const_6 CAC C3C C4C CHD 0.000 0.0 1 +OBV const_7 CDC C2C C3C CAC 0.000 0.0 1 +OBV const_8 CHD C4C NC C1C 180.000 0.0 1 +OBV sp2_sp2_11 C3C C4C CHD C1D 180.000 5.0 2 +OBV sp2_sp2_12 ND C1D CHD C4C 0.000 5.0 2 +OBV const_9 CHC C1C C2C CDC 0.000 0.0 1 +OBV sp2_sp3_14 C3C C2C CDC HDC1 150.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +OBV chir_1 C3B C4B C2B CAB negative +OBV chir_2 C2B C1B C3B CDB positive +OBV chir_3 C2A C1A C3A CDA positive +OBV chir_4 C3A C4A C2A CAA negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +OBV plan-17 FE 0.060 +OBV plan-17 NC 0.060 +OBV plan-17 C4C 0.060 +OBV plan-17 C1C 0.060 +OBV plan-18 FE 0.060 +OBV plan-18 ND 0.060 +OBV plan-18 C1D 0.060 +OBV plan-18 C4D 0.060 +OBV plan-19 FE 0.060 +OBV plan-19 NB 0.060 +OBV plan-19 C4B 0.060 +OBV plan-19 C1B 0.060 +OBV plan-20 FE 0.060 +OBV plan-20 NA 0.060 +OBV plan-20 C4A 0.060 +OBV plan-20 C1A 0.060 +OBV plan-1 C1C 0.020 +OBV plan-1 C2C 0.020 +OBV plan-1 C3C 0.020 +OBV plan-1 C4C 0.020 +OBV plan-1 CAC 0.020 +OBV plan-1 CDC 0.020 +OBV plan-1 CHC 0.020 +OBV plan-1 CHD 0.020 +OBV plan-1 NC 0.020 +OBV plan-2 C1D 0.020 +OBV plan-2 C2D 0.020 +OBV plan-2 C3D 0.020 +OBV plan-2 C4D 0.020 +OBV plan-2 CAD 0.020 +OBV plan-2 CDD 0.020 +OBV plan-2 CHA 0.020 +OBV plan-2 CHD 0.020 +OBV plan-2 ND 0.020 +OBV plan-3 CBC 0.020 +OBV plan-3 CCC 0.020 +OBV plan-3 O1C 0.020 +OBV plan-3 O2C 0.020 +OBV plan-4 C1D 0.020 +OBV plan-4 C4C 0.020 +OBV plan-4 CHD 0.020 +OBV plan-4 HHD 0.020 +OBV plan-5 CBD 0.020 +OBV plan-5 CCD 0.020 +OBV plan-5 O1D 0.020 +OBV plan-5 O2D 0.020 +OBV plan-6 C1C 0.020 +OBV plan-6 C4B 0.020 +OBV plan-6 CHC 0.020 +OBV plan-6 HHC 0.020 +OBV plan-7 C3B 0.020 +OBV plan-7 C4B 0.020 +OBV plan-7 CHC 0.020 +OBV plan-7 NB 0.020 +OBV plan-8 CBB 0.020 +OBV plan-8 CCB 0.020 +OBV plan-8 O1B 0.020 +OBV plan-8 O2B 0.020 +OBV plan-9 CDB 0.020 +OBV plan-9 CEB 0.020 +OBV plan-9 O3B 0.020 +OBV plan-9 O4B 0.020 +OBV plan-10 C1B 0.020 +OBV plan-10 C2B 0.020 +OBV plan-10 CHB 0.020 +OBV plan-10 NB 0.020 +OBV plan-11 C1B 0.020 +OBV plan-11 C4A 0.020 +OBV plan-11 CHB 0.020 +OBV plan-11 HHB 0.020 +OBV plan-12 C3A 0.020 +OBV plan-12 C4A 0.020 +OBV plan-12 CHB 0.020 +OBV plan-12 NA 0.020 +OBV plan-13 C1A 0.020 +OBV plan-13 C2A 0.020 +OBV plan-13 CHA 0.020 +OBV plan-13 NA 0.020 +OBV plan-14 C1A 0.020 +OBV plan-14 C4D 0.020 +OBV plan-14 CHA 0.020 +OBV plan-14 HHA 0.020 +OBV plan-15 CDA 0.020 +OBV plan-15 CEA 0.020 +OBV plan-15 O3A 0.020 +OBV plan-15 O4A 0.020 +OBV plan-16 CBA 0.020 +OBV plan-16 CCA 0.020 +OBV plan-16 O1A 0.020 +OBV plan-16 O2A 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +OBV ring-1 C3C YES +OBV ring-1 C4C YES +OBV ring-1 C2C YES +OBV ring-1 C1C YES +OBV ring-1 NC YES +OBV ring-2 ND YES +OBV ring-2 C1D YES +OBV ring-2 C2D YES +OBV ring-2 C4D YES +OBV ring-2 C3D YES +OBV ring-3 C4B NO +OBV ring-3 C3B NO +OBV ring-3 C2B NO +OBV ring-3 C1B NO +OBV ring-3 NB NO +OBV ring-4 C4A NO +OBV ring-4 NA NO +OBV ring-4 C1A NO +OBV ring-4 C2A NO +OBV ring-4 C3A NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OBV acedrg 311 'dictionary generator' +OBV 'acedrg_database' 12 'data source' +OBV rdkit 2019.09.1 'Chemoinformatics tool' +OBV servalcat 0.4.93 'optimization tool' +OBV metalCoord 0.1.63 'metal coordination analysis' diff --git a/o/ODU.cif b/o/ODU.cif new file mode 100644 index 000000000..b7987d686 --- /dev/null +++ b/o/ODU.cif @@ -0,0 +1,135 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ODU ODU tetranitro-nitroso-oxidanyl-ruthenium(2-) NON-POLYMER 16 15 . + +data_comp_ODU +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ODU RU1 RU1 RU RU 2.00 -25.711 -19.818 32.424 +ODU N12 N12 N NSP -1 -25.141 -18.954 30.998 +ODU N03 N03 N N 1 -26.632 -18.105 33.233 +ODU N06 N06 N N 1 -23.970 -19.356 33.495 +ODU N09 N09 N N 1 -27.505 -20.331 31.468 +ODU N14 N14 N N 1 -24.809 -21.586 31.737 +ODU O01 O01 O O -1 -26.306 -20.883 34.004 +ODU O04 O04 O O 0 -26.398 -17.135 32.585 +ODU O05 O05 O OC -1 -27.201 -18.349 34.248 +ODU O07 O07 O OC -1 -22.999 -19.427 32.811 +ODU O08 O08 O O 0 -24.260 -19.048 34.606 +ODU O10 O10 O O 0 -27.706 -21.504 31.490 +ODU O11 O11 O OC -1 -28.007 -19.350 31.020 +ODU O13 O13 O O 0 -24.727 -18.327 29.962 +ODU O15 O15 O O 0 -24.894 -21.706 30.555 +ODU O16 O16 O OC -1 -24.271 -22.140 32.642 +ODU H1 H1 H H 0 -27.164 -21.001 34.023 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ODU N12 N(O) +ODU N03 N(O)2 +ODU N06 N(O)2 +ODU N09 N(O)2 +ODU N14 N(O)2 +ODU O01 O(H) +ODU O04 O(NO) +ODU O05 O(NO) +ODU O07 O(NO) +ODU O08 O(NO) +ODU O10 O(NO) +ODU O11 O(NO) +ODU O13 O(N) +ODU O15 O(NO) +ODU O16 O(NO) +ODU H1 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ODU N12 RU1 SINGLE n 1.76 0.01 1.76 0.01 +ODU N14 RU1 SINGLE n 2.09 0.02 2.09 0.02 +ODU N09 RU1 SINGLE n 2.09 0.02 2.09 0.02 +ODU RU1 N03 SINGLE n 2.09 0.02 2.09 0.02 +ODU RU1 N06 SINGLE n 2.09 0.02 2.09 0.02 +ODU RU1 O01 SINGLE n 1.97 0.04 1.97 0.04 +ODU N12 O13 DOUBLE n 1.280 0.0200 1.280 0.0200 +ODU N14 O15 DOUBLE n 1.189 0.0200 1.189 0.0200 +ODU N09 O11 SINGLE n 1.189 0.0200 1.189 0.0200 +ODU N14 O16 SINGLE n 1.189 0.0200 1.189 0.0200 +ODU N09 O10 DOUBLE n 1.189 0.0200 1.189 0.0200 +ODU N03 O04 DOUBLE n 1.189 0.0200 1.189 0.0200 +ODU N06 O07 SINGLE n 1.189 0.0200 1.189 0.0200 +ODU N03 O05 SINGLE n 1.189 0.0200 1.189 0.0200 +ODU N06 O08 DOUBLE n 1.189 0.0200 1.189 0.0200 +ODU O01 H1 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ODU RU1 N12 O13 180.00 5.0 +ODU RU1 N14 O15 109.47 5.0 +ODU RU1 N14 O16 109.47 5.0 +ODU RU1 N09 O11 109.47 5.0 +ODU RU1 N09 O10 109.47 5.0 +ODU RU1 N03 O04 109.47 5.0 +ODU RU1 N03 O05 109.47 5.0 +ODU RU1 N06 O07 109.47 5.0 +ODU RU1 N06 O08 109.47 5.0 +ODU RU1 O01 H1 109.47 5.0 +ODU O04 N03 O05 139.454 3.00 +ODU O07 N06 O08 139.454 3.00 +ODU O11 N09 O10 139.454 3.00 +ODU O15 N14 O16 139.454 3.00 +ODU N12 RU1 N14 91.81 2.8 +ODU N12 RU1 N09 91.81 2.8 +ODU N12 RU1 N03 91.81 2.8 +ODU N12 RU1 N06 91.81 2.8 +ODU N12 RU1 O01 176.54 1.86 +ODU N14 RU1 N09 89.91 2.39 +ODU N14 RU1 N03 175.99 2.65 +ODU N14 RU1 N06 89.91 2.39 +ODU N14 RU1 O01 88.19 2.82 +ODU N09 RU1 N03 89.91 2.39 +ODU N09 RU1 N06 175.99 2.65 +ODU N09 RU1 O01 88.19 2.82 +ODU N03 RU1 N06 89.91 2.39 +ODU N03 RU1 O01 88.19 2.82 +ODU N06 RU1 O01 88.19 2.82 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ODU acedrg 311 'dictionary generator' +ODU 'acedrg_database' 12 'data source' +ODU rdkit 2019.09.1 'Chemoinformatics tool' +ODU servalcat 0.4.93 'optimization tool' +ODU metalCoord 0.1.63 'metal coordination analysis' diff --git a/o/OE9.cif b/o/OE9.cif new file mode 100644 index 000000000..8bcc0568f --- /dev/null +++ b/o/OE9.cif @@ -0,0 +1,671 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +OE9 OE9 . NON-POLYMER 81 45 . + +data_comp_OE9 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +OE9 ZN1 ZN1 ZN ZN 2.00 -1.030 -0.170 0.072 +OE9 C8 C8 C CR5 0 1.064 -1.925 -1.467 +OE9 C4 C4 C C1 0 -2.611 2.909 0.621 +OE9 C5 C5 C CR5 0 1.875 0.120 -1.309 +OE9 N3 N3 N NRD5 0 -2.964 0.482 0.684 +OE9 C2 C2 C C1 0 0.263 -3.058 -1.258 +OE9 N1 N1 N NRD5 0 0.789 -0.684 -1.014 +OE9 C6 C6 C CH1 0 3.066 -0.676 -1.828 +OE9 C1 C1 C CR5 0 1.782 1.499 -1.159 +OE9 C10 C10 C CH2 0 4.239 -0.897 -0.843 +OE9 C11 C11 C CH2 0 3.884 -1.049 0.640 +OE9 C12 C12 C C 0 5.004 -1.613 1.465 +OE9 C13 C13 C CR5 0 -1.031 -3.194 -0.617 +OE9 C14 C14 C CR5 0 -1.753 -4.362 -0.395 +OE9 C15 C15 C CR5 0 -2.969 -4.012 0.243 +OE9 C16 C16 C CR5 0 -2.924 -2.624 0.390 +OE9 C17 C17 C CH3 0 -1.347 -5.762 -0.774 +OE9 C18 C18 C C1 0 -3.995 -5.013 0.658 +OE9 C19 C19 C C2 0 -5.243 -4.920 1.052 +OE9 C20 C20 C CR5 0 -3.965 -0.351 1.070 +OE9 C21 C21 C CR5 0 -5.006 0.401 1.570 +OE9 C22 C22 C CR5 0 -4.656 1.720 1.454 +OE9 C23 C23 C CR5 0 -3.387 1.763 0.912 +OE9 C24 C24 C CH3 0 -6.318 -0.117 2.105 +OE9 C25 C25 C CH2 0 -5.486 2.911 1.864 +OE9 C26 C26 C CH3 0 -5.203 3.358 3.293 +OE9 C27 C27 C CR5 0 -1.320 2.965 0.092 +OE9 C28 C28 C CR5 0 -0.530 4.090 -0.254 +OE9 C29 C29 C CR55 0 0.696 3.578 -0.751 +OE9 C3 C3 C C1 0 -3.876 -1.757 0.991 +OE9 C30 C30 C CR55 0 0.615 2.199 -0.677 +OE9 C31 C31 C CH3 0 -0.865 5.541 -0.142 +OE9 C32 C32 C CR5 0 2.011 3.934 -1.295 +OE9 C33 C33 C CH1 0 2.810 2.580 -1.457 +OE9 C34 C34 C C 0 3.950 2.610 -0.455 +OE9 C35 C35 C CH3 0 6.345 2.581 -0.247 +OE9 C7 C7 C CH1 0 2.349 -1.988 -2.287 +OE9 C9 C9 C CH3 0 2.103 -2.063 -3.799 +OE9 N2 N2 N NRD5 -1 -1.731 -2.136 -0.135 +OE9 N4 N4 N NRD5 -1 -0.605 1.814 -0.188 +OE9 O1 O1 O O 0 5.129 -2.784 1.750 +OE9 O2 O2 O O 0 5.860 -0.640 1.851 +OE9 O3 O3 O O 0 2.489 5.025 -1.572 +OE9 O4 O4 O O 0 3.786 2.653 0.736 +OE9 O5 O5 O O 0 5.148 2.575 -1.068 +OE9 C36 C36 C CH3 0 7.019 -0.981 2.656 +OE9 H1 H1 H H 0 -3.002 3.752 0.807 +OE9 H2 H2 H H 0 0.619 -3.869 -1.582 +OE9 H32 H32 H H 0 3.447 -0.199 -2.612 +OE9 H3 H3 H H 0 4.853 -0.133 -0.932 +OE9 H4 H4 H H 0 4.739 -1.699 -1.126 +OE9 H5 H5 H H 0 3.102 -1.636 0.728 +OE9 H6 H6 H H 0 3.635 -0.170 0.999 +OE9 H7 H7 H H 0 -0.696 -5.739 -1.493 +OE9 H8 H8 H H 0 -2.123 -6.260 -1.076 +OE9 H9 H9 H H 0 -0.959 -6.208 -0.004 +OE9 H10 H10 H H 0 -3.701 -5.910 0.673 +OE9 H11 H11 H H 0 -5.708 -5.696 1.319 +OE9 H12 H12 H H 0 -5.688 -4.090 1.034 +OE9 H13 H13 H H 0 -6.656 0.478 2.793 +OE9 H14 H14 H H 0 -6.196 -0.997 2.492 +OE9 H15 H15 H H 0 -6.964 -0.172 1.382 +OE9 H16 H16 H H 0 -6.443 2.696 1.780 +OE9 H17 H17 H H 0 -5.302 3.662 1.254 +OE9 H18 H18 H H 0 -5.763 4.126 3.511 +OE9 H19 H19 H H 0 -4.265 3.607 3.377 +OE9 H20 H20 H H 0 -5.401 2.628 3.908 +OE9 H21 H21 H H 0 -4.547 -2.220 1.467 +OE9 H22 H22 H H 0 -0.048 6.055 -0.032 +OE9 H23 H23 H H 0 -1.442 5.683 0.628 +OE9 H24 H24 H H 0 -1.324 5.832 -0.947 +OE9 H25 H25 H H 0 3.166 2.458 -2.378 +OE9 H26 H26 H H 0 6.364 3.390 0.290 +OE9 H27 H27 H H 0 7.128 2.553 -0.820 +OE9 H28 H28 H H 0 6.341 1.804 0.335 +OE9 H33 H33 H H 0 2.859 -2.810 -2.055 +OE9 H29 H29 H H 0 2.955 -2.062 -4.274 +OE9 H30 H30 H H 0 1.571 -1.298 -4.088 +OE9 H31 H31 H H 0 1.622 -2.884 -4.013 +OE9 H34 H34 H H 0 6.725 -1.389 3.487 +OE9 H35 H35 H H 0 7.525 -0.176 2.851 +OE9 H36 H36 H H 0 7.578 -1.606 2.167 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +OE9 C8 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +OE9 C4 C(C[5a]C[5a]N[5a])2(H) +OE9 C5 C[5](C[5]C[5,5a]C[5])(C[5]C[5]CH)(N[5]C[5]){1|C<4>,1|N<2>,2|H<1>,4|C<3>} +OE9 N3 N[5a](C[5a]C[5a]C)2{2|C<4>} +OE9 C2 C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +OE9 N1 N[5](C[5]C[5]2)(C[5]C[5]C){1|C<3>,2|H<1>,3|C<4>} +OE9 C6 C[5](C[5]C[5]N[5])(C[5]C[5]CH)(CCHH)(H){1|C<4>,2|C<3>} +OE9 C1 C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]CH){1|H<1>,1|O<1>,2|C<4>,3|C<3>} +OE9 C10 C(C[5]C[5]2H)(CCHH)(H)2 +OE9 C11 C(CC[5]HH)(COO)(H)2 +OE9 C12 C(CCHH)(OC)(O) +OE9 C13 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){2|C<3>} +OE9 C14 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +OE9 C15 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +OE9 C16 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +OE9 C17 C(C[5a]C[5a]2)(H)3 +OE9 C18 C(C[5a]C[5a]2)(CHH)(H) +OE9 C19 C(CC[5a]H)(H)2 +OE9 C20 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +OE9 C21 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +OE9 C22 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +OE9 C23 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +OE9 C24 C(C[5a]C[5a]2)(H)3 +OE9 C25 C(C[5a]C[5a]2)(CH3)(H)2 +OE9 C26 C(CC[5a]HH)(H)3 +OE9 C27 C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5a]H){2|C<3>} +OE9 C28 C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} +OE9 C29 C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){1|H<1>,3|C<3>} +OE9 C3 C(C[5a]C[5a]N[5a])2(H) +OE9 C30 C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a])(C[5]C[5]2){1|H<1>,1|N<2>,1|O<1>,2|C<3>,2|C<4>} +OE9 C31 C(C[5a]C[5,5a]C[5a])(H)3 +OE9 C32 C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(O){1|C<4>,1|N<2>,2|C<3>} +OE9 C33 C[5](C[5]C[5,5a]C[5])(C[5]C[5,5a]O)(COO)(H){1|C<3>,1|C<4>,2|N<2>} +OE9 C34 C(C[5]C[5]2H)(OC)(O) +OE9 C35 C(OC)(H)3 +OE9 C7 C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H){1|C<3>} +OE9 C9 C(C[5]C[5]2H)(H)3 +OE9 N2 N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +OE9 N4 N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +OE9 O1 O(CCO) +OE9 O2 O(CH3)(CCO) +OE9 O3 O(C[5]C[5,5a]C[5]) +OE9 O4 O(CC[5]O) +OE9 O5 O(CC[5]O)(CH3) +OE9 C36 C(OC)(H)3 +OE9 H1 H(CC[5a]2) +OE9 H2 H(CC[5a]C[5]) +OE9 H32 H(C[5]C[5]2C) +OE9 H3 H(CC[5]CH) +OE9 H4 H(CC[5]CH) +OE9 H5 H(CCCH) +OE9 H6 H(CCCH) +OE9 H7 H(CC[5a]HH) +OE9 H8 H(CC[5a]HH) +OE9 H9 H(CC[5a]HH) +OE9 H10 H(CC[5a]C) +OE9 H11 H(CCH) +OE9 H12 H(CCH) +OE9 H13 H(CC[5a]HH) +OE9 H14 H(CC[5a]HH) +OE9 H15 H(CC[5a]HH) +OE9 H16 H(CC[5a]CH) +OE9 H17 H(CC[5a]CH) +OE9 H18 H(CCHH) +OE9 H19 H(CCHH) +OE9 H20 H(CCHH) +OE9 H21 H(CC[5a]2) +OE9 H22 H(CC[5a]HH) +OE9 H23 H(CC[5a]HH) +OE9 H24 H(CC[5a]HH) +OE9 H25 H(C[5]C[5]2C) +OE9 H26 H(CHHO) +OE9 H27 H(CHHO) +OE9 H28 H(CHHO) +OE9 H33 H(C[5]C[5]2C) +OE9 H29 H(CC[5]HH) +OE9 H30 H(CC[5]HH) +OE9 H31 H(CC[5]HH) +OE9 H34 H(CHHO) +OE9 H35 H(CHHO) +OE9 H36 H(CHHO) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +OE9 N2 ZN1 SINGLE n 2.08 0.05 2.08 0.05 +OE9 N3 ZN1 SINGLE n 2.08 0.05 2.08 0.05 +OE9 ZN1 N1 SINGLE n 2.08 0.05 2.08 0.05 +OE9 ZN1 N4 SINGLE n 2.08 0.05 2.08 0.05 +OE9 C18 C19 DOUBLE n 1.306 0.0200 1.306 0.0200 +OE9 C15 C18 SINGLE n 1.456 0.0200 1.456 0.0200 +OE9 C14 C17 SINGLE n 1.500 0.0100 1.500 0.0100 +OE9 C14 C15 DOUBLE y 1.401 0.0200 1.401 0.0200 +OE9 C15 C16 SINGLE y 1.388 0.0111 1.388 0.0111 +OE9 C21 C24 SINGLE n 1.501 0.0106 1.501 0.0106 +OE9 C13 C14 SINGLE y 1.379 0.0175 1.379 0.0175 +OE9 C16 C3 DOUBLE n 1.407 0.0200 1.407 0.0200 +OE9 C20 C3 SINGLE n 1.393 0.0200 1.393 0.0200 +OE9 C16 N2 SINGLE y 1.388 0.0142 1.388 0.0142 +OE9 C20 C21 SINGLE y 1.361 0.0165 1.361 0.0165 +OE9 C21 C22 DOUBLE y 1.361 0.0149 1.361 0.0149 +OE9 N3 C20 DOUBLE y 1.350 0.0200 1.350 0.0200 +OE9 C13 N2 SINGLE y 1.350 0.0200 1.350 0.0200 +OE9 C2 C13 DOUBLE n 1.435 0.0190 1.435 0.0190 +OE9 C8 C2 SINGLE n 1.393 0.0200 1.393 0.0200 +OE9 C22 C25 SINGLE n 1.502 0.0103 1.502 0.0103 +OE9 C22 C23 SINGLE y 1.374 0.0147 1.374 0.0147 +OE9 N3 C23 SINGLE y 1.350 0.0200 1.350 0.0200 +OE9 C25 C26 SINGLE n 1.522 0.0170 1.522 0.0170 +OE9 C4 C23 DOUBLE n 1.393 0.0200 1.393 0.0200 +OE9 C8 N1 DOUBLE n 1.349 0.0124 1.349 0.0124 +OE9 C8 C7 SINGLE n 1.522 0.0143 1.522 0.0143 +OE9 C7 C9 SINGLE n 1.522 0.0172 1.522 0.0172 +OE9 C5 N1 SINGLE n 1.369 0.0152 1.369 0.0152 +OE9 C6 C7 SINGLE n 1.558 0.0100 1.558 0.0100 +OE9 C4 C27 SINGLE n 1.393 0.0200 1.393 0.0200 +OE9 C27 N4 SINGLE y 1.388 0.0200 1.388 0.0200 +OE9 C30 N4 SINGLE y 1.388 0.0200 1.388 0.0200 +OE9 C27 C28 DOUBLE y 1.403 0.0200 1.403 0.0200 +OE9 C5 C6 SINGLE n 1.510 0.0135 1.510 0.0135 +OE9 C5 C1 DOUBLE n 1.381 0.0127 1.381 0.0127 +OE9 C6 C10 SINGLE n 1.530 0.0133 1.530 0.0133 +OE9 C1 C30 SINGLE n 1.461 0.0200 1.461 0.0200 +OE9 C29 C30 DOUBLE y 1.395 0.0200 1.395 0.0200 +OE9 C35 O5 SINGLE n 1.449 0.0100 1.449 0.0100 +OE9 C1 C33 SINGLE n 1.518 0.0100 1.518 0.0100 +OE9 C10 C11 SINGLE n 1.526 0.0118 1.526 0.0118 +OE9 C28 C29 SINGLE y 1.421 0.0200 1.421 0.0200 +OE9 C28 C31 SINGLE n 1.493 0.0100 1.493 0.0100 +OE9 C34 O5 SINGLE n 1.331 0.0167 1.331 0.0167 +OE9 C11 C12 SINGLE n 1.498 0.0167 1.498 0.0167 +OE9 C29 C32 SINGLE n 1.467 0.0164 1.467 0.0164 +OE9 C33 C34 SINGLE n 1.518 0.0100 1.518 0.0100 +OE9 C32 C33 SINGLE n 1.579 0.0100 1.579 0.0100 +OE9 C12 O1 DOUBLE n 1.205 0.0181 1.205 0.0181 +OE9 C12 O2 SINGLE n 1.333 0.0200 1.333 0.0200 +OE9 C34 O4 DOUBLE n 1.200 0.0109 1.200 0.0109 +OE9 C32 O3 DOUBLE n 1.223 0.0100 1.223 0.0100 +OE9 O2 C36 SINGLE n 1.447 0.0133 1.447 0.0133 +OE9 C4 H1 SINGLE n 1.085 0.0150 0.948 0.0107 +OE9 C2 H2 SINGLE n 1.085 0.0150 0.944 0.0100 +OE9 C6 H32 SINGLE n 1.092 0.0100 0.992 0.0161 +OE9 C10 H3 SINGLE n 1.092 0.0100 0.985 0.0191 +OE9 C10 H4 SINGLE n 1.092 0.0100 0.985 0.0191 +OE9 C11 H5 SINGLE n 1.092 0.0100 0.981 0.0172 +OE9 C11 H6 SINGLE n 1.092 0.0100 0.981 0.0172 +OE9 C17 H7 SINGLE n 1.092 0.0100 0.971 0.0135 +OE9 C17 H8 SINGLE n 1.092 0.0100 0.971 0.0135 +OE9 C17 H9 SINGLE n 1.092 0.0100 0.971 0.0135 +OE9 C18 H10 SINGLE n 1.085 0.0150 0.945 0.0100 +OE9 C19 H11 SINGLE n 1.085 0.0150 0.943 0.0100 +OE9 C19 H12 SINGLE n 1.085 0.0150 0.943 0.0100 +OE9 C24 H13 SINGLE n 1.092 0.0100 0.971 0.0135 +OE9 C24 H14 SINGLE n 1.092 0.0100 0.971 0.0135 +OE9 C24 H15 SINGLE n 1.092 0.0100 0.971 0.0135 +OE9 C25 H16 SINGLE n 1.092 0.0100 0.985 0.0107 +OE9 C25 H17 SINGLE n 1.092 0.0100 0.985 0.0107 +OE9 C26 H18 SINGLE n 1.092 0.0100 0.975 0.0134 +OE9 C26 H19 SINGLE n 1.092 0.0100 0.975 0.0134 +OE9 C26 H20 SINGLE n 1.092 0.0100 0.975 0.0134 +OE9 C3 H21 SINGLE n 1.085 0.0150 0.948 0.0107 +OE9 C31 H22 SINGLE n 1.092 0.0100 0.972 0.0113 +OE9 C31 H23 SINGLE n 1.092 0.0100 0.972 0.0113 +OE9 C31 H24 SINGLE n 1.092 0.0100 0.972 0.0113 +OE9 C33 H25 SINGLE n 1.092 0.0100 0.995 0.0100 +OE9 C35 H26 SINGLE n 1.092 0.0100 0.971 0.0163 +OE9 C35 H27 SINGLE n 1.092 0.0100 0.971 0.0163 +OE9 C35 H28 SINGLE n 1.092 0.0100 0.971 0.0163 +OE9 C7 H33 SINGLE n 1.092 0.0100 0.994 0.0103 +OE9 C9 H29 SINGLE n 1.092 0.0100 0.975 0.0200 +OE9 C9 H30 SINGLE n 1.092 0.0100 0.975 0.0200 +OE9 C9 H31 SINGLE n 1.092 0.0100 0.975 0.0200 +OE9 C36 H34 SINGLE n 1.092 0.0100 0.971 0.0163 +OE9 C36 H35 SINGLE n 1.092 0.0100 0.971 0.0163 +OE9 C36 H36 SINGLE n 1.092 0.0100 0.971 0.0163 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +OE9 ZN1 N2 C16 127.1020 5.0 +OE9 ZN1 N2 C13 127.1020 5.0 +OE9 ZN1 N3 C20 127.3755 5.0 +OE9 ZN1 N3 C23 127.3755 5.0 +OE9 ZN1 N1 C8 125.9545 5.0 +OE9 ZN1 N1 C5 125.9545 5.0 +OE9 ZN1 N4 C27 126.8340 5.0 +OE9 ZN1 N4 C30 126.8340 5.0 +OE9 C2 C8 N1 124.242 1.50 +OE9 C2 C8 C7 122.183 2.05 +OE9 N1 C8 C7 113.574 1.50 +OE9 C23 C4 C27 124.237 3.00 +OE9 C23 C4 H1 117.882 3.00 +OE9 C27 C4 H1 117.882 3.00 +OE9 N1 C5 C6 113.172 1.50 +OE9 N1 C5 C1 120.852 1.50 +OE9 C6 C5 C1 125.976 1.50 +OE9 C20 N3 C23 105.249 3.00 +OE9 C13 C2 C8 126.280 3.00 +OE9 C13 C2 H2 116.999 3.00 +OE9 C8 C2 H2 116.721 1.50 +OE9 C8 N1 C5 108.091 1.50 +OE9 C7 C6 C5 101.706 1.50 +OE9 C7 C6 C10 112.326 3.00 +OE9 C7 C6 H32 110.493 3.00 +OE9 C5 C6 C10 112.476 3.00 +OE9 C5 C6 H32 110.823 3.00 +OE9 C10 C6 H32 108.352 2.14 +OE9 C5 C1 C30 128.223 3.00 +OE9 C5 C1 C33 126.054 1.50 +OE9 C30 C1 C33 105.724 1.50 +OE9 C6 C10 C11 114.776 1.50 +OE9 C6 C10 H3 108.647 1.50 +OE9 C6 C10 H4 108.647 1.50 +OE9 C11 C10 H3 108.901 1.50 +OE9 C11 C10 H4 108.901 1.50 +OE9 H3 C10 H4 107.711 1.50 +OE9 C10 C11 C12 112.753 3.00 +OE9 C10 C11 H5 108.907 1.50 +OE9 C10 C11 H6 108.907 1.50 +OE9 C12 C11 H5 108.908 1.50 +OE9 C12 C11 H6 108.908 1.50 +OE9 H5 C11 H6 107.539 1.50 +OE9 C11 C12 O1 125.479 1.50 +OE9 C11 C12 O2 111.429 1.71 +OE9 O1 C12 O2 123.102 1.50 +OE9 C14 C13 N2 109.291 1.50 +OE9 C14 C13 C2 128.232 3.00 +OE9 N2 C13 C2 122.477 3.00 +OE9 C17 C14 C15 125.036 3.00 +OE9 C17 C14 C13 126.778 1.50 +OE9 C15 C14 C13 108.186 3.00 +OE9 C18 C15 C14 125.770 3.00 +OE9 C18 C15 C16 126.798 3.00 +OE9 C14 C15 C16 107.432 3.00 +OE9 C15 C16 C3 128.949 3.00 +OE9 C15 C16 N2 109.294 2.29 +OE9 C3 C16 N2 121.757 3.00 +OE9 C14 C17 H7 109.572 1.50 +OE9 C14 C17 H8 109.572 1.50 +OE9 C14 C17 H9 109.572 1.50 +OE9 H7 C17 H8 109.322 1.87 +OE9 H7 C17 H9 109.322 1.87 +OE9 H8 C17 H9 109.322 1.87 +OE9 C19 C18 C15 127.109 3.00 +OE9 C19 C18 H10 116.872 2.59 +OE9 C15 C18 H10 116.019 1.61 +OE9 C18 C19 H11 119.970 1.50 +OE9 C18 C19 H12 119.970 1.50 +OE9 H11 C19 H12 120.061 1.50 +OE9 C3 C20 C21 128.506 3.00 +OE9 C3 C20 N3 122.751 3.00 +OE9 C21 C20 N3 108.743 1.50 +OE9 C24 C21 C20 126.624 1.50 +OE9 C24 C21 C22 124.744 3.00 +OE9 C20 C21 C22 108.632 3.00 +OE9 C21 C22 C25 125.891 1.50 +OE9 C21 C22 C23 108.632 3.00 +OE9 C25 C22 C23 125.476 3.00 +OE9 C22 C23 N3 108.743 1.50 +OE9 C22 C23 C4 128.506 3.00 +OE9 N3 C23 C4 122.751 3.00 +OE9 C21 C24 H13 109.572 1.50 +OE9 C21 C24 H14 109.572 1.50 +OE9 C21 C24 H15 109.572 1.50 +OE9 H13 C24 H14 109.322 1.87 +OE9 H13 C24 H15 109.322 1.87 +OE9 H14 C24 H15 109.322 1.87 +OE9 C22 C25 C26 112.705 1.50 +OE9 C22 C25 H16 109.068 1.50 +OE9 C22 C25 H17 109.068 1.50 +OE9 C26 C25 H16 108.996 1.50 +OE9 C26 C25 H17 108.996 1.50 +OE9 H16 C25 H17 107.849 1.50 +OE9 C25 C26 H18 109.532 1.50 +OE9 C25 C26 H19 109.532 1.50 +OE9 C25 C26 H20 109.532 1.50 +OE9 H18 C26 H19 109.323 2.47 +OE9 H18 C26 H20 109.323 2.47 +OE9 H19 C26 H20 109.323 2.47 +OE9 C4 C27 N4 122.578 3.00 +OE9 C4 C27 C28 128.332 3.00 +OE9 N4 C27 C28 109.090 1.50 +OE9 C27 C28 C29 107.688 3.00 +OE9 C27 C28 C31 126.278 3.00 +OE9 C29 C28 C31 126.034 2.54 +OE9 C30 C29 C28 108.166 3.00 +OE9 C30 C29 C32 108.596 3.00 +OE9 C28 C29 C32 143.238 2.44 +OE9 C16 C3 C20 124.237 3.00 +OE9 C16 C3 H21 117.882 3.00 +OE9 C20 C3 H21 117.882 3.00 +OE9 N4 C30 C1 138.344 3.00 +OE9 N4 C30 C29 108.723 3.00 +OE9 C1 C30 C29 112.932 3.00 +OE9 C28 C31 H22 109.553 1.50 +OE9 C28 C31 H23 109.553 1.50 +OE9 C28 C31 H24 109.553 1.50 +OE9 H22 C31 H23 109.464 1.50 +OE9 H22 C31 H24 109.464 1.50 +OE9 H23 C31 H24 109.464 1.50 +OE9 C29 C32 C33 106.575 1.50 +OE9 C29 C32 O3 130.496 1.50 +OE9 C33 C32 O3 122.928 1.50 +OE9 C1 C33 C34 112.379 1.50 +OE9 C1 C33 C32 104.366 1.50 +OE9 C1 C33 H25 109.659 1.50 +OE9 C34 C33 C32 108.936 3.00 +OE9 C34 C33 H25 108.997 2.84 +OE9 C32 C33 H25 112.478 3.00 +OE9 O5 C34 C33 112.094 1.50 +OE9 O5 C34 O4 123.655 1.75 +OE9 C33 C34 O4 124.250 1.50 +OE9 O5 C35 H26 109.385 1.50 +OE9 O5 C35 H27 109.385 1.50 +OE9 O5 C35 H28 109.385 1.50 +OE9 H26 C35 H27 109.526 2.98 +OE9 H26 C35 H28 109.526 2.98 +OE9 H27 C35 H28 109.526 2.98 +OE9 C8 C7 C9 112.951 1.50 +OE9 C8 C7 C6 101.953 1.50 +OE9 C8 C7 H33 110.632 3.00 +OE9 C9 C7 C6 112.414 1.50 +OE9 C9 C7 H33 106.927 3.00 +OE9 C6 C7 H33 110.907 3.00 +OE9 C7 C9 H29 109.886 1.50 +OE9 C7 C9 H30 109.886 1.50 +OE9 C7 C9 H31 109.886 1.50 +OE9 H29 C9 H30 109.374 2.18 +OE9 H29 C9 H31 109.374 2.18 +OE9 H30 C9 H31 109.374 2.18 +OE9 C16 N2 C13 105.796 3.00 +OE9 C27 N4 C30 106.332 3.00 +OE9 C12 O2 C36 115.992 2.02 +OE9 C35 O5 C34 116.110 1.50 +OE9 O2 C36 H34 109.391 1.50 +OE9 O2 C36 H35 109.391 1.50 +OE9 O2 C36 H36 109.391 1.50 +OE9 H34 C36 H35 109.526 2.98 +OE9 H34 C36 H36 109.526 2.98 +OE9 H35 C36 H36 109.526 2.98 +OE9 N4 ZN1 N3 88.06 3.41 +OE9 N4 ZN1 N2 159.23 7.01 +OE9 N4 ZN1 N1 88.06 3.41 +OE9 N3 ZN1 N2 88.06 3.41 +OE9 N3 ZN1 N1 159.23 7.01 +OE9 N2 ZN1 N1 88.06 3.41 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +OE9 sp2_sp3_1 C2 C8 C7 C9 -60.000 20.0 6 +OE9 sp2_sp2_1 C13 C2 C8 N1 0.000 5.0 2 +OE9 sp2_sp2_2 C2 C8 N1 C5 180.000 5.0 1 +OE9 sp2_sp2_3 C11 C12 O2 C36 180.000 5.0 2 +OE9 const_0 C2 C13 C14 C17 0.000 0.0 1 +OE9 const_1 C2 C13 N2 C16 180.000 0.0 1 +OE9 const_2 C17 C14 C15 C18 0.000 0.0 1 +OE9 sp2_sp3_2 C15 C14 C17 H7 150.000 20.0 6 +OE9 const_3 C18 C15 C16 C3 0.000 0.0 1 +OE9 sp2_sp2_4 C14 C15 C18 C19 180.000 5.0 2 +OE9 sp2_sp2_5 C15 C16 C3 C20 180.000 5.0 2 +OE9 const_4 C3 C16 N2 C13 180.000 0.0 1 +OE9 sp2_sp2_6 C15 C18 C19 H11 180.000 5.0 2 +OE9 const_5 C3 C20 C21 C24 0.000 0.0 1 +OE9 sp2_sp2_7 C21 C20 C3 C16 180.000 5.0 2 +OE9 const_6 C24 C21 C22 C25 0.000 0.0 1 +OE9 sp2_sp3_3 C20 C21 C24 H13 150.000 20.0 6 +OE9 sp2_sp2_8 C22 C23 C4 C27 180.000 5.0 2 +OE9 sp2_sp2_9 N4 C27 C4 C23 0.000 5.0 2 +OE9 const_7 C25 C22 C23 C4 0.000 0.0 1 +OE9 sp2_sp3_4 C21 C22 C25 C26 -90.000 20.0 6 +OE9 sp3_sp3_1 C22 C25 C26 H18 180.000 10.0 3 +OE9 const_8 C4 C27 C28 C31 0.000 0.0 1 +OE9 const_9 C4 C27 N4 C30 180.000 0.0 1 +OE9 const_10 C31 C28 C29 C30 180.000 0.0 1 +OE9 sp2_sp3_5 C27 C28 C31 H22 150.000 20.0 6 +OE9 const_11 C28 C29 C30 N4 0.000 0.0 1 +OE9 sp2_sp2_10 C30 C29 C32 O3 180.000 5.0 1 +OE9 const_12 C1 C30 N4 C27 180.000 0.0 1 +OE9 sp2_sp2_11 C6 C5 N1 C8 0.000 5.0 1 +OE9 sp2_sp3_6 N1 C5 C6 C10 120.000 20.0 6 +OE9 sp2_sp2_12 C30 C1 C5 N1 180.000 5.0 2 +OE9 sp2_sp3_7 O3 C32 C33 C34 -60.000 20.0 6 +OE9 sp2_sp3_8 O5 C34 C33 C1 0.000 20.0 6 +OE9 sp2_sp2_13 O4 C34 O5 C35 0.000 5.0 2 +OE9 sp2_sp3_9 H26 C35 O5 C34 -60.000 20.0 3 +OE9 sp3_sp3_2 C8 C7 C9 H29 180.000 10.0 3 +OE9 const_13 C3 C20 N3 C23 180.000 0.0 1 +OE9 const_14 C4 C23 N3 C20 180.000 0.0 1 +OE9 sp2_sp3_10 H34 C36 O2 C12 -60.000 20.0 3 +OE9 sp2_sp2_14 C14 C13 C2 C8 180.000 5.0 2 +OE9 sp3_sp3_3 C10 C6 C7 C9 -60.000 10.0 3 +OE9 sp3_sp3_4 C11 C10 C6 C7 180.000 10.0 3 +OE9 sp2_sp2_15 C5 C1 C30 N4 0.000 5.0 1 +OE9 sp2_sp3_11 C5 C1 C33 C34 -60.000 20.0 6 +OE9 sp3_sp3_5 C6 C10 C11 C12 180.000 10.0 3 +OE9 sp2_sp3_12 O1 C12 C11 C10 120.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +OE9 chir_1 C6 C5 C7 C10 positive +OE9 chir_2 C33 C34 C32 C1 positive +OE9 chir_3 C7 C8 C6 C9 positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +OE9 plan-15 ZN1 0.060 +OE9 plan-15 N2 0.060 +OE9 plan-15 C16 0.060 +OE9 plan-15 C13 0.060 +OE9 plan-16 ZN1 0.060 +OE9 plan-16 N3 0.060 +OE9 plan-16 C20 0.060 +OE9 plan-16 C23 0.060 +OE9 plan-17 ZN1 0.060 +OE9 plan-17 N1 0.060 +OE9 plan-17 C8 0.060 +OE9 plan-17 C5 0.060 +OE9 plan-18 ZN1 0.060 +OE9 plan-18 N4 0.060 +OE9 plan-18 C27 0.060 +OE9 plan-18 C30 0.060 +OE9 plan-1 C13 0.020 +OE9 plan-1 C14 0.020 +OE9 plan-1 C15 0.020 +OE9 plan-1 C16 0.020 +OE9 plan-1 C17 0.020 +OE9 plan-1 C18 0.020 +OE9 plan-1 C2 0.020 +OE9 plan-1 C3 0.020 +OE9 plan-1 N2 0.020 +OE9 plan-2 C20 0.020 +OE9 plan-2 C21 0.020 +OE9 plan-2 C22 0.020 +OE9 plan-2 C23 0.020 +OE9 plan-2 C24 0.020 +OE9 plan-2 C25 0.020 +OE9 plan-2 C3 0.020 +OE9 plan-2 C4 0.020 +OE9 plan-2 N3 0.020 +OE9 plan-3 C1 0.020 +OE9 plan-3 C27 0.020 +OE9 plan-3 C28 0.020 +OE9 plan-3 C29 0.020 +OE9 plan-3 C30 0.020 +OE9 plan-3 C31 0.020 +OE9 plan-3 C32 0.020 +OE9 plan-3 C4 0.020 +OE9 plan-3 N4 0.020 +OE9 plan-4 C2 0.020 +OE9 plan-4 C7 0.020 +OE9 plan-4 C8 0.020 +OE9 plan-4 N1 0.020 +OE9 plan-5 C23 0.020 +OE9 plan-5 C27 0.020 +OE9 plan-5 C4 0.020 +OE9 plan-5 H1 0.020 +OE9 plan-6 C1 0.020 +OE9 plan-6 C5 0.020 +OE9 plan-6 C6 0.020 +OE9 plan-6 N1 0.020 +OE9 plan-7 C13 0.020 +OE9 plan-7 C2 0.020 +OE9 plan-7 C8 0.020 +OE9 plan-7 H2 0.020 +OE9 plan-8 C1 0.020 +OE9 plan-8 C30 0.020 +OE9 plan-8 C33 0.020 +OE9 plan-8 C5 0.020 +OE9 plan-9 C11 0.020 +OE9 plan-9 C12 0.020 +OE9 plan-9 O1 0.020 +OE9 plan-9 O2 0.020 +OE9 plan-10 C15 0.020 +OE9 plan-10 C18 0.020 +OE9 plan-10 C19 0.020 +OE9 plan-10 H10 0.020 +OE9 plan-11 C18 0.020 +OE9 plan-11 C19 0.020 +OE9 plan-11 H11 0.020 +OE9 plan-11 H12 0.020 +OE9 plan-12 C16 0.020 +OE9 plan-12 C20 0.020 +OE9 plan-12 C3 0.020 +OE9 plan-12 H21 0.020 +OE9 plan-13 C29 0.020 +OE9 plan-13 C32 0.020 +OE9 plan-13 C33 0.020 +OE9 plan-13 O3 0.020 +OE9 plan-14 C33 0.020 +OE9 plan-14 C34 0.020 +OE9 plan-14 O4 0.020 +OE9 plan-14 O5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +OE9 ring-1 C8 NO +OE9 ring-1 C5 NO +OE9 ring-1 N1 NO +OE9 ring-1 C6 NO +OE9 ring-1 C7 NO +OE9 ring-2 C13 YES +OE9 ring-2 C14 YES +OE9 ring-2 C15 YES +OE9 ring-2 C16 YES +OE9 ring-2 N2 YES +OE9 ring-3 N3 YES +OE9 ring-3 C20 YES +OE9 ring-3 C21 YES +OE9 ring-3 C22 YES +OE9 ring-3 C23 YES +OE9 ring-4 C27 YES +OE9 ring-4 C28 YES +OE9 ring-4 C29 YES +OE9 ring-4 C30 YES +OE9 ring-4 N4 YES +OE9 ring-5 C1 NO +OE9 ring-5 C29 NO +OE9 ring-5 C30 NO +OE9 ring-5 C32 NO +OE9 ring-5 C33 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OE9 acedrg 311 'dictionary generator' +OE9 'acedrg_database' 12 'data source' +OE9 rdkit 2019.09.1 'Chemoinformatics tool' +OE9 servalcat 0.4.93 'optimization tool' +OE9 metalCoord 0.1.63 'metal coordination analysis' diff --git a/o/OEC.cif b/o/OEC.cif index 05a5513e0..01ff3ac6f 100644 --- a/o/OEC.cif +++ b/o/OEC.cif @@ -7,48 +7,28 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -OEC OEC 'OXYGEN EVOLVING SYSTEM ' NON-POLYMER 9 9 . +OEC OEC "OXYGEN EVOLVING SYSTEM" NON-POLYMER 4 0 . data_comp_OEC loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -OEC MN4 MN MN 0.000 0.000 0.000 0.000 -OEC O4 O O 0.000 1.533 0.164 1.052 -OEC MN2 MN MN 0.000 1.279 0.447 2.953 -OEC MN3 MN MN 0.000 2.567 -1.399 1.430 -OEC O2 O O 0.000 2.273 -1.063 3.177 -OEC CA1 CA CA 0.000 3.448 1.786 0.707 -OEC O1 O O 0.000 2.777 1.384 3.063 -OEC O3 O O 0.000 4.099 -0.453 1.602 -OEC MN1 MN MN 0.000 3.822 -0.129 3.415 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -OEC MN4 n/a O4 START -OEC O4 MN4 CA1 . -OEC MN2 O4 . . -OEC MN3 O4 O2 . -OEC O2 MN3 . . -OEC CA1 O4 O3 . -OEC O1 CA1 . . -OEC O3 CA1 MN1 . -OEC MN1 O3 . END -OEC MN1 O1 . ADD -OEC MN1 O2 . ADD -OEC MN2 O1 . ADD -OEC MN2 O2 . ADD -OEC MN3 O3 . ADD +OEC MN1 MN1 MN MN 0.00 27.726 40.235 70.557 +OEC MN2 MN2 MN MN 0.00 27.142 39.547 68.086 +OEC MN3 MN3 MN MN 0.00 29.281 38.560 69.256 +OEC MN4 MN4 MN MN 0.00 30.019 38.257 65.885 +OEC O1 O1 O O -2.00 27.171 41.475 68.942 +OEC O2 O2 O O -2.00 27.257 38.322 69.800 +OEC O3 O3 O O -2.00 29.830 40.249 70.396 +OEC O4 O4 O O -2.00 29.104 39.393 67.326 +OEC CA1 CA1 CA CA 0.00 29.522 41.536 68.370 loop_ _chem_comp_bond.comp_id @@ -59,19 +39,30 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -OEC MN1 O1 single 1.890 0.020 1.890 0.020 -OEC MN1 O2 single 1.890 0.020 1.890 0.020 -OEC MN1 O3 single 1.890 0.020 1.890 0.020 -OEC MN2 O1 single 1.890 0.020 1.890 0.020 -OEC MN2 O2 single 1.890 0.020 1.890 0.020 -OEC MN2 O4 single 1.890 0.020 1.890 0.020 -OEC O2 MN3 single 1.890 0.020 1.890 0.020 -OEC MN3 O3 single 1.890 0.020 1.890 0.020 -OEC MN3 O4 single 1.890 0.020 1.890 0.020 -OEC O4 MN4 single 1.890 0.020 1.890 0.020 -OEC O1 CA1 single 2.320 0.020 2.320 0.020 -OEC O3 CA1 single 2.320 0.020 2.320 0.020 -OEC CA1 O4 single 2.320 0.020 2.320 0.020 +OEC MN1 O1 SING 2.11 0.14 2.11 0.14 +OEC MN1 O2 SING 2.11 0.14 2.11 0.14 +OEC MN1 O3 SING 2.11 0.14 2.11 0.14 +OEC MN2 O1 SING 2.11 0.14 2.11 0.14 +OEC MN2 O2 SING 2.11 0.14 2.11 0.14 +OEC MN2 O4 SING 2.11 0.14 2.11 0.14 +OEC MN3 O2 SING 2.11 0.14 2.11 0.14 +OEC MN3 O3 SING 2.11 0.14 2.11 0.14 +OEC MN3 O4 SING 2.11 0.14 2.11 0.14 +OEC MN4 O4 SING 2.05 0.2 2.05 0.2 +OEC O1 CA1 SING 2.42 0.2 2.42 0.2 +OEC O3 CA1 SING 2.42 0.2 2.42 0.2 +OEC O4 CA1 SING 2.42 0.2 2.42 0.2 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OEC acedrg 311 'dictionary generator' +OEC 'acedrg_database' 12 'data source' +OEC rdkit 2019.09.1 'Chemoinformatics tool' +OEC metalCoord 0.1.63 'metal coordination analysis' +OEC servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -80,75 +71,12 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -OEC MN4 O4 MN2 120.000 3.000 -OEC MN4 O4 MN3 120.000 3.000 -OEC MN4 O4 CA1 120.000 3.000 -OEC MN2 O4 MN3 120.000 3.000 -OEC MN2 O4 CA1 120.000 3.000 -OEC MN3 O4 CA1 120.000 3.000 -OEC O4 MN2 O1 90.000 3.000 -OEC O4 MN2 O2 90.000 3.000 -OEC O1 MN2 O2 90.000 3.000 -OEC O4 MN3 O2 90.000 3.000 -OEC O4 MN3 O3 90.000 3.000 -OEC O2 MN3 O3 90.000 3.000 -OEC MN3 O2 MN1 120.000 3.000 -OEC MN3 O2 MN2 120.000 3.000 -OEC MN1 O2 MN2 120.000 3.000 -OEC O4 CA1 O1 72.000 3.000 -OEC O4 CA1 O3 144.000 3.000 -OEC O1 CA1 O3 72.000 3.000 -OEC CA1 O1 MN1 120.000 3.000 -OEC CA1 O1 MN2 120.000 3.000 -OEC MN1 O1 MN2 120.000 3.000 -OEC CA1 O3 MN1 120.000 3.000 -OEC CA1 O3 MN3 120.000 3.000 -OEC MN1 O3 MN3 120.000 3.000 -OEC O3 MN1 O1 90.000 3.000 -OEC O3 MN1 O2 90.000 3.000 -OEC O1 MN1 O2 90.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -OEC var_1 MN3 O4 MN2 O1 0.000 20.000 1 -OEC var_2 MN1 O1 MN2 O4 0.000 20.000 1 -OEC var_3 MN3 O2 MN2 O4 0.000 20.000 1 -OEC var_4 MN2 O4 MN3 O2 0.000 20.000 1 -OEC var_5 CA1 O3 MN3 O4 0.000 20.000 1 -OEC var_6 MN1 O2 MN3 O4 0.000 20.000 1 -OEC var_7 MN3 O4 CA1 O3 0.000 20.000 1 -OEC var_8 MN1 O1 CA1 O3 0.000 20.000 1 -OEC var_9 MN3 O3 CA1 O4 0.000 20.000 1 -OEC var_10 CA1 O3 MN1 O1 0.000 20.000 1 -OEC var_11 CA1 O1 MN1 O3 0.000 20.000 1 -OEC var_12 MN3 O2 MN1 O1 0.000 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -OEC chir_01 O1 MN1 MN2 CA1 positiv . . . . . -OEC chir_02 O2 MN1 MN2 MN3 negativ . . . . . -OEC chir_03 O3 MN1 MN3 CA1 negativ . . . . . -OEC chir_04 O4 MN2 MN3 MN4 negativ . . . . . -OEC chir_05 MN1 O3 . O1 cross4 O2 . . . . -OEC chir_06 MN2 O4 . O1 cross4 O2 . . . . -OEC chir_07 MN3 O4 . O2 cross4 O3 . . . . -OEC chir_08 CA1 . . O4 cross5 O1 O3 . . . +OEC O1 MN1 O2 101.54 5.0 +OEC O1 MN1 O3 101.53 5.0 +OEC O2 MN1 O3 101.54 5.0 +OEC O1 MN2 O2 101.54 5.0 +OEC O1 MN2 O4 101.54 5.0 +OEC O2 MN2 O4 101.53 5.0 +OEC O2 MN3 O3 101.54 5.0 +OEC O2 MN3 O4 101.54 5.0 +OEC O3 MN3 O4 101.53 5.0 diff --git a/o/OER.cif b/o/OER.cif new file mode 100644 index 000000000..c56eab69a --- /dev/null +++ b/o/OER.cif @@ -0,0 +1,92 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +OER OER "SR-MN4-O5 CLUSTER" NON-POLYMER 5 0 . + +data_comp_OER +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +OER O1 O1 O O -2.00 -26.732 36.885 -61.244 +OER MN1 MN1 MN MN 0.00 -25.443 35.617 -60.588 +OER SR1 SR1 SR SR 2.00 -28.354 36.826 -59.221 +OER O2 O2 O O -2.00 -28.694 34.900 -60.954 +OER MN2 MN2 MN MN 0.00 -27.494 35.495 -62.338 +OER O3 O3 O O -2.00 -26.156 34.271 -61.708 +OER MN3 MN3 MN MN 0.00 -27.324 33.712 -60.292 +OER O4 O4 O O -2.00 -28.483 33.171 -58.861 +OER MN4 MN4 MN MN 0.00 -27.264 34.049 -57.664 +OER O5 O5 O O -2.00 -26.502 35.017 -59.137 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +OER O1 MN1 SING 1.92 0.03 1.92 0.03 +OER O1 MN2 SING 1.92 0.05 1.92 0.05 +OER MN1 O3 SING 1.89 0.03 1.89 0.03 +OER O2 MN2 SING 1.92 0.05 1.92 0.05 +OER O2 MN3 SING 1.92 0.05 1.92 0.05 +OER MN2 O3 SING 1.92 0.05 1.92 0.05 +OER O3 MN3 SING 1.92 0.05 1.92 0.05 +OER MN3 O4 SING 1.92 0.05 1.92 0.05 +OER MN3 O5 SING 1.92 0.05 1.92 0.05 +OER O4 MN4 SING 1.92 0.05 1.92 0.05 +OER SR1 O2 SING 2.63 0.06 2.63 0.06 +OER SR1 O5 SING 2.61 0.06 2.61 0.06 +OER SR1 O1 SING 2.61 0.06 2.61 0.06 +OER MN4 O5 SING 1.92 0.05 1.92 0.05 +OER MN1 O5 SING 1.89 0.03 1.89 0.03 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OER acedrg 311 'dictionary generator' +OER 'acedrg_database' 12 'data source' +OER rdkit 2019.09.1 'Chemoinformatics tool' +OER metalCoord 0.1.63 'metal coordination analysis' +OER servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +OER O3 MN1 O1 90.68 6.85 +OER O3 MN1 O5 90.0 6.22 +OER O1 MN1 O5 90.68 6.85 +OER O2 MN2 O3 90.01 6.54 +OER O2 MN2 O1 90.01 6.54 +OER O3 MN2 O1 90.01 6.54 +OER O2 MN3 O3 90.01 6.54 +OER O2 MN3 O4 90.01 6.54 +OER O2 MN3 O5 90.01 6.54 +OER O3 MN3 O4 180.0 10.18 +OER O3 MN3 O5 90.01 6.54 +OER O4 MN3 O5 90.01 6.54 +OER O4 MN4 O5 90.01 6.54 +OER O2 SR1 O1 74.27 8.2 +OER O2 SR1 O5 73.35 5.82 +OER O1 SR1 O5 97.33 13.44 diff --git a/o/OEX.cif b/o/OEX.cif index 38936340e..48d949496 100644 --- a/o/OEX.cif +++ b/o/OEX.cif @@ -7,49 +7,29 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -OEX OEX 'CA-MN4-O5 CLUSTER ' NON-POLYMER 10 10 . +OEX OEX "CA-MN4-O5 CLUSTER" NON-POLYMER 5 0 . data_comp_OEX loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -OEX CA1 CA CA 0.000 -27.979 -36.461 59.048 -OEX O5 O O 0.000 -26.341 -34.734 58.551 -OEX MN4 MN MN 0.000 -27.578 -33.240 57.093 -OEX O4 O O2 0.000 -28.716 -32.663 58.749 -OEX MN3 MN MN 0.000 -27.248 -33.272 60.049 -OEX O2 O O2 0.000 -28.631 -34.525 60.541 -OEX O3 O O 0.000 -25.726 -34.085 61.470 -OEX MN1 MN MN 0.000 -24.953 -35.538 60.656 -OEX MN2 MN MN 0.000 -27.384 -35.235 62.149 -OEX O1 O O 0.000 -26.456 -36.597 60.882 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -OEX CA1 n/a O5 START -OEX O5 CA1 MN3 . -OEX MN4 O5 O4 . -OEX O4 MN4 . . -OEX MN3 O5 O3 . -OEX O2 MN3 . . -OEX O3 MN3 MN2 . -OEX MN1 O3 . . -OEX MN2 O3 O1 . -OEX O1 MN2 . END -OEX O1 CA1 . ADD -OEX O1 MN1 . ADD -OEX O2 MN2 . ADD -OEX MN3 O4 . ADD +OEX O1 O1 O O -2.00 -26.458 -36.659 204.059 +OEX CA1 CA1 CA CA 0.00 -28.020 -36.455 202.225 +OEX MN1 MN1 MN MN 0.00 -25.243 -35.326 203.388 +OEX O2 O2 O O -2.00 -28.471 -34.652 203.794 +OEX MN2 MN2 MN MN 0.00 -27.273 -35.301 205.161 +OEX O3 O3 O O -2.00 -25.942 -34.043 204.587 +OEX MN3 MN3 MN MN 0.00 -27.124 -33.406 203.217 +OEX O4 O4 O O -2.00 -28.296 -32.780 201.831 +OEX MN4 MN4 MN MN 0.00 -27.231 -33.754 200.565 +OEX O5 O5 O O -2.00 -26.365 -34.687 202.002 loop_ _chem_comp_bond.comp_id @@ -60,19 +40,32 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -OEX O1 CA1 metal 2.320 0.020 2.320 0.020 -OEX O1 MN1 metal 1.890 0.020 1.890 0.020 -OEX O1 MN2 metal 1.890 0.020 1.890 0.020 -OEX O5 CA1 metal 2.320 0.020 2.320 0.020 -OEX MN1 O3 metal 1.890 0.020 1.890 0.020 -OEX O2 MN2 single 1.985 0.020 1.985 0.020 -OEX O2 MN3 single 1.985 0.020 1.985 0.020 -OEX MN2 O3 metal 1.890 0.020 1.890 0.020 -OEX O3 MN3 metal 1.890 0.020 1.890 0.020 -OEX MN3 O4 single 1.985 0.020 1.985 0.020 -OEX MN3 O5 metal 1.890 0.020 1.890 0.020 -OEX O4 MN4 single 1.985 0.020 1.985 0.020 -OEX MN4 O5 metal 1.890 0.020 1.890 0.020 +OEX O1 CA1 SING 2.46 0.08 2.46 0.08 +OEX O1 MN1 SING 1.92 0.03 1.92 0.03 +OEX O1 MN2 SING 1.92 0.05 1.92 0.05 +OEX CA1 O2 SING 2.46 0.08 2.46 0.08 +OEX CA1 O5 SING 2.46 0.08 2.46 0.08 +OEX MN1 O5 SING 1.89 0.03 1.89 0.03 +OEX MN1 O3 SING 1.89 0.03 1.89 0.03 +OEX O2 MN2 SING 1.92 0.05 1.92 0.05 +OEX O2 MN3 SING 1.92 0.05 1.92 0.05 +OEX MN2 O3 SING 1.92 0.05 1.92 0.05 +OEX MN4 O5 SING 1.92 0.04 1.92 0.04 +OEX O3 MN3 SING 1.92 0.05 1.92 0.05 +OEX MN3 O4 SING 1.92 0.05 1.92 0.05 +OEX O4 MN4 SING 1.92 0.04 1.92 0.04 +OEX MN3 O5 SING 1.92 0.05 1.92 0.05 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OEX acedrg 311 'dictionary generator' +OEX 'acedrg_database' 12 'data source' +OEX rdkit 2019.09.1 'Chemoinformatics tool' +OEX metalCoord 0.1.63 'metal coordination analysis' +OEX servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -81,72 +74,19 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -OEX O5 CA1 O1 90.000 3.000 -OEX CA1 O5 MN4 120.000 3.000 -OEX CA1 O5 MN3 120.000 3.000 -OEX MN4 O5 MN3 120.000 3.000 -OEX O5 MN4 O4 90.000 3.000 -OEX MN4 O4 MN3 120.000 3.000 -OEX O5 MN3 O2 90.000 3.000 -OEX O5 MN3 O3 90.000 3.000 -OEX O5 MN3 O4 90.000 3.000 -OEX O2 MN3 O3 90.000 3.000 -OEX O2 MN3 O4 90.000 3.000 -OEX O3 MN3 O4 180.000 3.000 -OEX MN3 O2 MN2 120.000 3.000 -OEX MN3 O3 MN1 120.000 3.000 -OEX MN3 O3 MN2 120.000 3.000 -OEX MN1 O3 MN2 120.000 3.000 -OEX O3 MN1 O1 90.000 3.000 -OEX O3 MN2 O1 90.000 3.000 -OEX O3 MN2 O2 90.000 3.000 -OEX O1 MN2 O2 90.000 3.000 -OEX MN2 O1 CA1 120.000 3.000 -OEX MN2 O1 MN1 120.000 3.000 -OEX CA1 O1 MN1 120.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -OEX var_1 CA1 O5 MN4 O4 70.458 20.000 3 -OEX var_2 O5 MN4 O4 MN3 21.958 20.000 3 -OEX var_3 CA1 O5 MN3 O3 94.324 20.000 3 -OEX var_4 O5 MN3 O4 MN4 -23.477 20.000 3 -OEX var_5 O5 MN3 O2 MN2 92.808 20.000 3 -OEX var_6 MN3 O2 MN2 O3 -7.964 20.000 3 -OEX var_7 O5 MN3 O3 MN2 -99.412 20.000 3 -OEX var_8 MN3 O3 MN1 O1 -72.723 20.000 3 -OEX var_9 MN3 O3 MN2 O1 97.675 20.000 3 -OEX var_10 O3 MN2 O1 CA1 -104.825 20.000 3 -OEX var_11 MN2 O1 CA1 O5 89.639 20.000 3 -OEX var_12 MN2 O1 MN1 O3 -10.393 20.000 3 -OEX var_1 O1 CA1 O5 MN3 -78.025 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -OEX chir_01 O1 CA1 MN1 MN2 negativ . . . . . -OEX chir_02 O3 MN1 MN2 MN3 positiv . . . . . -OEX chir_03 O5 CA1 MN3 MN4 positiv . . . . . -OEX chir_04 CA1 O5 . O1 cross1 . . . . . -OEX chir_05 MN1 O3 . O1 cross1 . . . . . -OEX chir_06 MN2 O3 . O1 cross4 O2 . . . . -OEX chir_07 MN3 O5 . O2 cross4 O4 . O3 . . -OEX chir_08 MN4 O5 . O4 cross1 . . . . . +OEX O5 CA1 O2 72.7 7.12 +OEX O5 CA1 O1 79.19 6.09 +OEX O2 CA1 O1 79.19 6.09 +OEX O5 MN1 O3 90.0 6.22 +OEX O5 MN1 O1 90.68 6.85 +OEX O3 MN1 O1 90.68 6.85 +OEX O2 MN2 O3 90.01 6.53 +OEX O2 MN2 O1 90.01 6.53 +OEX O3 MN2 O1 90.01 6.53 +OEX O4 MN3 O5 90.01 6.54 +OEX O4 MN3 O2 90.01 6.54 +OEX O4 MN3 O3 180.0 10.17 +OEX O5 MN3 O2 90.01 6.54 +OEX O5 MN3 O3 90.01 6.54 +OEX O2 MN3 O3 90.01 6.54 +OEX O4 MN4 O5 90.01 6.55 diff --git a/o/OEY.cif b/o/OEY.cif index 8c440b3a2..0d075eb64 100644 --- a/o/OEY.cif +++ b/o/OEY.cif @@ -7,81 +7,68 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -OEY OEY 'CA-MN4-O6 CLUSTER ' NON-POLYMER 11 11 . +OEY OEY "CA-MN4-O6 CLUSTER" NON-POLYMER 6 6 . data_comp_OEY loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -OEY O4 O O2 0.000 -0.003 0.003 0.005 -OEY MN4 MN MN 0.000 -1.622 -1.211 -0.240 -OEY O5 O O 0.000 -0.368 -2.050 -1.990 -OEY O6 O O 0.000 -0.448 -3.031 -2.933 -OEY CA1 CA CA 0.000 1.456 -3.468 -0.802 -OEY MN1 MN MN 0.000 1.175 -2.343 -4.191 -OEY MN3 MN MN 0.000 0.500 -0.232 -1.842 -OEY O2 O O 0.000 2.056 -0.909 -1.108 -OEY O3 O O 0.000 1.426 -0.470 -3.705 -OEY MN2 MN MN 0.000 3.000 -1.070 -2.764 -OEY O1 O O 0.000 2.548 -2.864 -3.060 +OEY MN1 MN1 MN MN 5.00 25.297 -36.110 -60.585 +OEY MN2 MN2 MN MN 6.00 27.583 -36.144 -62.269 +OEY MN3 MN3 MN MN 7.00 27.484 -33.982 -60.054 +OEY MN4 MN4 MN MN 3.00 27.567 -34.451 -57.165 +OEY CA1 CA1 CA CA 5.00 27.913 -37.392 -59.156 +OEY O1 O1 O O -2 26.641 -37.601 -61.124 +OEY O2 O2 O O -2 28.593 -35.622 -60.698 +OEY O3 O3 O O -2 26.226 -34.755 -61.548 +OEY O4 O4 O O -2 28.009 -33.010 -58.261 +OEY O5 O5 O O -1 26.935 -35.353 -58.541 +OEY O6 O6 O O -1 25.472 -35.561 -58.591 loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -OEY O4 n/a MN4 START -OEY MN4 O4 O5 . -OEY O5 MN4 O6 . -OEY O6 O5 MN3 . -OEY CA1 O6 . . -OEY MN1 O6 . . -OEY MN3 O6 O3 . -OEY O2 MN3 . . -OEY O3 MN3 MN2 . -OEY MN2 O3 O1 . -OEY O1 MN2 . END -OEY O1 CA1 . ADD -OEY O1 MN1 . ADD -OEY CA1 O2 . ADD -OEY MN1 O3 . ADD -OEY O2 MN2 . ADD -OEY MN3 O4 . ADD -OEY MN3 O5 . ADD +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +OEY O1 O +OEY O2 O +OEY O3 O +OEY O4 O +OEY O5 O(O) +OEY O6 O(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -OEY O1 MN1 single 1.844 0.020 1.844 0.020 -OEY O1 MN2 single 1.812 0.020 1.812 0.020 -OEY MN1 O3 single 1.947 0.020 1.947 0.020 -OEY MN1 O6 single 2.165 0.020 2.165 0.020 -OEY O2 MN2 single 1.857 0.020 1.857 0.020 -OEY O2 MN3 single 1.848 0.020 1.848 0.020 -OEY MN2 O3 single 1.923 0.020 1.923 0.020 -OEY O3 MN3 single 2.097 0.020 2.097 0.020 -OEY MN3 O4 single 1.925 0.020 1.925 0.020 -OEY MN3 O5 single 2.016 0.020 2.016 0.020 -OEY MN4 O4 single 2.035 0.020 2.035 0.020 -OEY O5 MN4 single 2.311 0.020 2.311 0.020 -OEY O6 O5 single 1.377 0.020 1.377 0.020 -OEY O1 CA1 single 2.581 0.020 2.581 0.020 -OEY CA1 O6 single 2.888 0.020 2.888 0.020 -OEY MN3 O6 single 3.161 0.020 3.161 0.020 -OEY CA1 O2 single 2.640 0.020 2.640 0.020 +OEY O1 MN1 SINGLE n 2.11 0.14 2.11 0.14 +OEY O1 MN2 SINGLE n 2.11 0.14 2.11 0.14 +OEY MN1 O3 SINGLE n 2.11 0.14 2.11 0.14 +OEY MN1 O6 SINGLE n 2.11 0.14 2.11 0.14 +OEY O2 MN2 SINGLE n 2.11 0.14 2.11 0.14 +OEY O2 MN3 SINGLE n 2.07 0.04 2.07 0.04 +OEY MN2 O3 SINGLE n 2.11 0.14 2.11 0.14 +OEY O3 MN3 SINGLE n 2.08 0.04 2.08 0.04 +OEY MN3 O4 SINGLE n 2.08 0.04 2.08 0.04 +OEY MN3 O5 SINGLE n 2.08 0.04 2.08 0.04 +OEY O4 MN4 SINGLE n 2.11 0.14 2.11 0.14 +OEY MN4 O5 SINGLE n 2.11 0.14 2.11 0.14 +OEY O5 CA1 SINGLE n 2.4 0.1 2.4 0.1 +OEY O1 CA1 SINGLE n 2.4 0.1 2.4 0.1 +OEY O2 CA1 SINGLE n 2.440 0.04 2.440 0.04 +OEY O5 O6 SINGLE n 1.477 0.0200 1.477 0.0200 loop_ _chem_comp_angle.comp_id @@ -90,92 +77,45 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -OEY MN4 O4 MN3 91.576 3.000 -OEY O4 MN4 O5 90.000 3.000 -OEY MN4 O5 O6 138.678 3.000 -OEY MN4 O5 MN3 81.697 3.000 -OEY O6 O5 MN3 136.551 3.000 -OEY O5 O6 CA1 63.694 3.000 -OEY O5 O6 MN1 96.684 3.000 -OEY O5 O6 MN3 26.012 3.000 -OEY CA1 O6 MN1 88.753 3.000 -OEY CA1 O6 MN3 70.880 3.000 -OEY MN1 O6 MN3 71.581 3.000 -OEY O6 CA1 O1 72.000 3.000 -OEY O6 CA1 O2 72.000 3.000 -OEY O1 CA1 O2 144.000 3.000 -OEY O6 MN1 O1 90.000 3.000 -OEY O6 MN1 O3 90.000 3.000 -OEY O1 MN1 O3 90.000 3.000 -OEY O6 MN3 O2 93.434 3.000 -OEY O6 MN3 O3 74.101 3.000 -OEY O6 MN3 O4 111.170 3.000 -OEY O6 MN3 O5 17.436 3.000 -OEY O2 MN3 O3 85.283 3.000 -OEY O4 MN3 O5 93.811 3.000 -OEY O2 MN3 O4 85.084 3.000 -OEY O3 MN3 O4 169.285 3.000 -OEY O2 MN3 O5 93.779 3.000 -OEY O3 MN3 O5 91.493 3.000 -OEY MN3 O2 CA1 101.631 3.000 -OEY MN3 O2 MN2 97.095 3.000 -OEY CA1 O2 MN2 98.641 3.000 -OEY MN3 O3 MN2 87.270 3.000 -OEY MN3 O3 MN1 105.385 3.000 -OEY MN2 O3 MN1 85.650 3.000 -OEY O3 MN2 O1 90.000 3.000 -OEY O3 MN2 O2 90.000 3.000 -OEY O1 MN2 O2 90.000 3.000 -OEY MN2 O1 CA1 102.056 3.000 -OEY MN2 O1 MN1 92.026 3.000 -OEY CA1 O1 MN1 106.466 3.000 +OEY MN1 O1 MN2 109.47 5.0 +OEY MN1 O1 CA1 109.47 5.0 +OEY MN1 O3 MN2 109.47 5.0 +OEY MN1 O3 MN3 109.47 5.0 +OEY MN1 O6 O5 109.47 5.0 +OEY MN2 O1 CA1 109.47 5.0 +OEY MN2 O2 MN3 109.47 5.0 +OEY MN2 O2 CA1 109.47 5.0 +OEY MN2 O3 MN3 109.47 5.0 +OEY MN3 O2 CA1 109.47 5.0 +OEY MN3 O4 MN4 109.47 5.0 +OEY MN3 O5 MN4 109.47 5.0 +OEY MN3 O5 O6 109.47 5.0 +OEY MN3 O5 CA1 109.47 5.0 +OEY MN4 O5 O6 109.47 5.0 +OEY MN4 O5 CA1 109.47 5.0 +OEY CA1 O5 O6 109.47 5.0 +OEY O5 CA1 O1 120.0 5.0 +OEY O1 MN1 O3 120.0 5.0 +OEY O1 MN1 O6 120.0 5.0 +OEY O3 MN1 O6 120.0 5.0 +OEY O1 MN2 O2 101.54 5.0 +OEY O1 MN2 O3 101.54 5.0 +OEY O2 MN2 O3 101.53 5.0 +OEY O2 MN3 O3 105.21 13.22 +OEY O2 MN3 O4 105.21 13.22 +OEY O2 MN3 O5 105.21 13.22 +OEY O3 MN3 O4 109.86 15.06 +OEY O3 MN3 O5 109.86 15.06 +OEY O4 MN3 O5 109.86 15.06 +OEY O4 MN4 O5 120.0 5.0 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -OEY var_1 O6 O5 MN4 O4 0.000 20.000 3 -OEY var_2 MN4 O5 O6 MN3 151.970 20.000 3 -OEY var_3 MN1 O6 CA1 O1 0.000 20.000 3 -OEY var_4 MN2 O2 CA1 O1 0.000 20.000 3 -OEY var_5 CA1 O6 MN1 O1 0.000 20.000 3 -OEY var_6 MN3 O3 MN1 O6 0.000 20.000 3 -OEY var_7 O5 O6 MN3 O3 175.779 20.000 3 -OEY var_8 O6 MN3 O4 MN4 -28.358 20.000 3 -OEY var_9 O6 MN3 O5 MN4 -161.725 20.000 3 -OEY var_10 O6 MN3 O2 CA1 -24.054 20.000 3 -OEY var_11 MN3 O2 MN2 O3 0.000 20.000 3 -OEY var_12 O6 MN3 O3 MN2 -97.434 20.000 3 -OEY var_13 MN3 O3 MN2 O2 0.000 20.000 3 -OEY var_14 CA1 O1 MN2 O2 0.000 20.000 3 -OEY var_15 MN1 O1 CA1 O6 0.000 20.000 3 -OEY var_16 CA1 O1 MN1 O6 0.000 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -OEY chir_01 O1 CA1 MN1 MN2 negativ . . . . . -OEY chir_02 O2 CA1 MN2 MN3 negativ . . . . . -OEY chir_03 O3 MN1 MN2 MN3 positiv . . . . . -OEY chir_04 O5 MN3 MN4 O6 negativ . . . . . -OEY chir_05 O6 CA1 MN1 MN3 positiv . . . . . -OEY chir_06 CA1 . . O1 cross5 O6 O2 . . . -OEY chir_07 MN1 O6 . O1 cross4 O3 . . . . -OEY chir_08 MN2 O3 . O1 cross4 O2 . . . . -OEY chir_09 MN4 O4 . O5 cross1 . . . . . +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OEY acedrg 311 'dictionary generator' +OEY 'acedrg_database' 12 'data source' +OEY rdkit 2019.09.1 'Chemoinformatics tool' +OEY servalcat 0.4.93 'optimization tool' +OEY metalCoord 0.1.63 'metal coordination analysis' diff --git a/o/OFE.cif b/o/OFE.cif index 2069b5599..8c82e7ec2 100644 --- a/o/OFE.cif +++ b/o/OFE.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -OFE OFE '. ' NON-POLYMER 2 2 . +OFE OFE "Iron(II) oxide" NON-POLYMER 1 0 . data_comp_OFE loop_ @@ -15,18 +15,12 @@ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -OFE O O OH1 0.000 -OFE FE FE FE 0.000 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -OFE O n/a FE START -OFE FE O . END +_chem_comp_atom.charge +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +OFE FE FE FE 0.00 3.789 -0.349 53.372 +OFE O O O -2.00 5.018 -0.196 51.826 loop_ _chem_comp_bond.comp_id @@ -37,4 +31,15 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -OFE FE O metal 2.150 0.040 2.150 0.040 +OFE FE O DOUB 1.98 0.2 1.98 0.2 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OFE acedrg 311 'dictionary generator' +OFE 'acedrg_database' 12 'data source' +OFE rdkit 2019.09.1 'Chemoinformatics tool' +OFE metalCoord 0.1.63 'metal coordination analysis' +OFE servalcat 0.4.93 'optimization tool' diff --git a/o/OFO.cif b/o/OFO.cif index 0b19abac1..5320ad6df 100644 --- a/o/OFO.cif +++ b/o/OFO.cif @@ -7,23 +7,24 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -OFO OFO 'HYDROXY DIIRON-OXO MOIETY ' NON-POLYMER 5 4 . +OFO OFO "HYDROXY DIIRON-OXO MOIETY" NON-POLYMER 3 2 . data_comp_OFO loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -OFO OH O OH1 0.000 0.000 0.000 0.000 -OFO HO H H 0.000 0.840 0.000 -0.434 -OFO FE2 FE FE 0.000 -1.467 0.000 -1.026 -OFO O O O2 0.000 -2.932 0.000 -2.053 -OFO FE1 FE FE 0.000 -2.373 0.000 -3.753 +OFO FE1 FE1 FE FE 2.00 21.903 45.039 11.915 +OFO FE2 FE2 FE FE 3.00 19.319 45.479 13.533 +OFO O O O O -2 21.037 46.245 12.915 +OFO OH OH O O -1 18.676 47.335 14.047 +OFO HO HO H H 0 17.810 47.350 14.051 loop_ _chem_comp_tree.comp_id @@ -31,25 +32,34 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -OFO OH n/a FE2 START -OFO HO OH . . -OFO FE2 OH O . -OFO O FE2 FE1 . -OFO FE1 O . END +OFO OH n/a FE2 START +OFO HO OH . . +OFO FE2 OH O . +OFO O FE2 FE1 . +OFO FE1 O . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +OFO O O +OFO OH O(H) +OFO HO H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -OFO FE1 O single 1.870 0.020 1.870 0.020 -OFO O FE2 single 1.870 0.020 1.870 0.020 -OFO FE2 OH single 1.970 0.020 1.970 0.020 -OFO HO OH single 0.970 0.012 0.967 0.020 +OFO FE1 O SINGLE n 1.79 0.01 1.79 0.01 +OFO O FE2 SINGLE n 1.98 0.09 1.98 0.09 +OFO FE2 OH SINGLE n 2.03 0.08 2.03 0.08 +OFO OH HO SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -58,29 +68,17 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -OFO HO OH FE2 120.000 3.000 -OFO OH FE2 O 180.000 3.000 -OFO FE2 O FE1 120.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -OFO var_1 HO OH FE2 O 180.000 20.000 1 -OFO var_2 FE1 O FE2 OH 180.000 20.000 1 +OFO FE1 O FE2 109.47 5.0 +OFO FE2 OH HO 109.47 5.0 +OFO OH FE2 O 90.02 8.79 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -OFO chir_01 FE2 OH O . cross0 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OFO acedrg 311 'dictionary generator' +OFO 'acedrg_database' 12 'data source' +OFO rdkit 2019.09.1 'Chemoinformatics tool' +OFO servalcat 0.4.93 'optimization tool' +OFO metalCoord 0.1.63 'metal coordination analysis' diff --git a/o/OHX.cif b/o/OHX.cif index 836bd10d6..dbe204468 100644 --- a/o/OHX.cif +++ b/o/OHX.cif @@ -7,37 +7,38 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -OHX OHX 'osmium(III)hexammine ' NON-POLYMER 19 7 . +OHX OHX "osmium (III) hexammine" NON-POLYMER 18 6 . data_comp_OHX loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -OHX N6 N NT2 0.000 0.902 -1.798 -0.551 -OHX HN6 H H 0.000 0.558 -2.114 -1.446 -OHX HN6A H H 0.000 1.908 -1.712 -0.561 -OHX OS OS OS 0.000 0.001 0.004 0.004 -OHX N5 N NT2 0.000 -1.381 -0.209 -1.550 -OHX HN5A H H 0.000 -2.316 -0.002 -1.233 -OHX HN5 H H 0.000 -1.332 -1.132 -1.954 -OHX N2 N NT2 0.000 1.284 1.041 -1.279 -OHX HN2A H H 0.000 2.234 0.714 -1.182 -OHX HN2 H H 0.000 1.227 2.036 -1.121 -OHX N3 N NT2 0.000 -1.282 -1.033 1.287 -OHX HN3A H H 0.000 -1.225 -2.029 1.129 -OHX HN3 H H 0.000 -2.232 -0.706 1.190 -OHX N4 N NT2 0.000 1.382 0.216 1.558 -OHX HN4A H H 0.000 2.318 0.009 1.241 -OHX HN4 H H 0.000 1.132 -0.362 2.346 -OHX N1 N NT2 0.000 -0.901 1.806 0.559 -OHX HN1A H H 0.000 -1.906 1.719 0.569 -OHX HN1 H H 0.000 -0.608 2.558 -0.046 +OHX OS OS OS OS 6.00 74.130 -4.476 29.665 +OHX N1 N1 N N -1 75.334 -3.151 28.646 +OHX N2 N2 N N -1 73.504 -5.325 27.896 +OHX N3 N3 N N -1 74.672 -3.623 31.461 +OHX N4 N4 N N -1 75.722 -5.784 29.716 +OHX N5 N5 N N -1 72.533 -3.183 29.526 +OHX N6 N6 N N -1 72.996 -5.854 30.695 +OHX HN1 HN1 H H 0 74.888 -2.821 27.947 +OHX HN1A HN1A H H 0 76.056 -3.577 28.343 +OHX HN2 HN2 H H 0 72.736 -5.758 28.030 +OHX HN2A HN2A H H 0 74.113 -5.914 27.617 +OHX HN3 HN3 H H 0 74.041 -3.047 31.719 +OHX HN3A HN3A H H 0 75.437 -3.174 31.358 +OHX HN4 HN4 H H 0 75.533 -6.461 30.264 +OHX HN4A HN4A H H 0 76.443 -5.362 30.027 +OHX HN5 HN5 H H 0 71.806 -3.634 29.275 +OHX HN5A HN5A H H 0 72.705 -2.562 28.909 +OHX HN6 HN6 H H 0 72.243 -5.468 30.976 +OHX HN6A HN6A H H 0 73.449 -6.138 31.408 loop_ _chem_comp_tree.comp_id @@ -45,53 +46,77 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -OHX N6 n/a OS START -OHX HN6 N6 . . -OHX HN6A N6 . . -OHX OS N6 N1 . -OHX N5 OS HN5 . -OHX HN5A N5 . . -OHX HN5 N5 . . -OHX N2 OS HN2 . -OHX HN2A N2 . . -OHX HN2 N2 . . -OHX N3 OS HN3 . -OHX HN3A N3 . . -OHX HN3 N3 . . -OHX N4 OS HN4 . -OHX HN4A N4 . . -OHX HN4 N4 . . -OHX N1 OS HN1 . -OHX HN1A N1 . . -OHX HN1 N1 . END +OHX N6 n/a OS START +OHX HN6 N6 . . +OHX HN6A N6 . . +OHX OS N6 N1 . +OHX N5 OS HN5 . +OHX HN5A N5 . . +OHX HN5 N5 . . +OHX N2 OS HN2 . +OHX HN2A N2 . . +OHX HN2 N2 . . +OHX N3 OS HN3 . +OHX HN3A N3 . . +OHX HN3 N3 . . +OHX N4 OS HN4 . +OHX HN4A N4 . . +OHX HN4 N4 . . +OHX N1 OS HN1 . +OHX HN1A N1 . . +OHX HN1 N1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +OHX N1 N(H)2 +OHX N2 N(H)2 +OHX N3 N(H)2 +OHX N4 N(H)2 +OHX N5 N(H)2 +OHX N6 N(H)2 +OHX HN1 H(NH) +OHX HN1A H(NH) +OHX HN2 H(NH) +OHX HN2A H(NH) +OHX HN3 H(NH) +OHX HN3A H(NH) +OHX HN4 H(NH) +OHX HN4A H(NH) +OHX HN5 H(NH) +OHX HN5A H(NH) +OHX HN6 H(NH) +OHX HN6A H(NH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -OHX N1 OS single 2.090 0.020 2.090 0.020 -OHX N2 OS single 2.090 0.020 2.090 0.020 -OHX N3 OS single 2.090 0.020 2.090 0.020 -OHX N4 OS single 2.090 0.020 2.090 0.020 -OHX N5 OS single 2.090 0.020 2.090 0.020 -OHX OS N6 single 2.090 0.020 2.090 0.020 -OHX HN1 N1 single 1.036 0.016 0.914 0.007 -OHX HN1A N1 single 1.036 0.016 0.914 0.007 -OHX HN2 N2 single 1.036 0.016 0.914 0.007 -OHX HN2A N2 single 1.036 0.016 0.914 0.007 -OHX HN3 N3 single 1.036 0.016 0.914 0.007 -OHX HN3A N3 single 1.036 0.016 0.914 0.007 -OHX HN4 N4 single 1.036 0.016 0.914 0.007 -OHX HN4A N4 single 1.036 0.016 0.914 0.007 -OHX HN5 N5 single 1.036 0.016 0.914 0.007 -OHX HN5A N5 single 1.036 0.016 0.914 0.007 -OHX HN6 N6 single 1.036 0.016 0.914 0.007 -OHX HN6A N6 single 1.036 0.016 0.914 0.007 +OHX N2 OS SINGLE n 2.06 0.06 2.06 0.06 +OHX N1 OS SINGLE n 2.06 0.06 2.06 0.06 +OHX N5 OS SINGLE n 2.06 0.06 2.06 0.06 +OHX OS N4 SINGLE n 2.06 0.06 2.06 0.06 +OHX OS N6 SINGLE n 2.06 0.06 2.06 0.06 +OHX OS N3 SINGLE n 2.06 0.06 2.06 0.06 +OHX N1 HN1 SINGLE n 1.013 0.0120 0.892 0.0200 +OHX N1 HN1A SINGLE n 1.013 0.0120 0.892 0.0200 +OHX N2 HN2 SINGLE n 1.013 0.0120 0.892 0.0200 +OHX N2 HN2A SINGLE n 1.013 0.0120 0.892 0.0200 +OHX N3 HN3 SINGLE n 1.013 0.0120 0.892 0.0200 +OHX N3 HN3A SINGLE n 1.013 0.0120 0.892 0.0200 +OHX N4 HN4 SINGLE n 1.013 0.0120 0.892 0.0200 +OHX N4 HN4A SINGLE n 1.013 0.0120 0.892 0.0200 +OHX N5 HN5 SINGLE n 1.013 0.0120 0.892 0.0200 +OHX N5 HN5A SINGLE n 1.013 0.0120 0.892 0.0200 +OHX N6 HN6 SINGLE n 1.013 0.0120 0.892 0.0200 +OHX N6 HN6A SINGLE n 1.013 0.0120 0.892 0.0200 loop_ _chem_comp_angle.comp_id @@ -100,68 +125,47 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -OHX HN6 N6 HN6A 109.500 3.000 -OHX HN6 N6 OS 109.500 3.000 -OHX HN6A N6 OS 109.500 3.000 -OHX N6 OS N5 90.000 3.000 -OHX N6 OS N2 90.000 3.000 -OHX N6 OS N3 90.000 3.000 -OHX N6 OS N4 90.000 3.000 -OHX N6 OS N1 180.000 3.000 -OHX N5 OS N2 90.000 3.000 -OHX N5 OS N3 90.000 3.000 -OHX N2 OS N3 180.000 3.000 -OHX N5 OS N4 180.000 3.000 -OHX N2 OS N4 90.000 3.000 -OHX N3 OS N4 90.000 3.000 -OHX N5 OS N1 90.000 3.000 -OHX N2 OS N1 90.000 3.000 -OHX N3 OS N1 90.000 3.000 -OHX N4 OS N1 90.000 3.000 -OHX OS N5 HN5A 109.500 3.000 -OHX OS N5 HN5 109.500 3.000 -OHX HN5A N5 HN5 109.500 3.000 -OHX OS N2 HN2A 109.500 3.000 -OHX OS N2 HN2 109.500 3.000 -OHX HN2A N2 HN2 109.500 3.000 -OHX OS N3 HN3A 109.500 3.000 -OHX OS N3 HN3 109.500 3.000 -OHX HN3A N3 HN3 109.500 3.000 -OHX OS N4 HN4A 109.500 3.000 -OHX OS N4 HN4 109.500 3.000 -OHX HN4A N4 HN4 109.500 3.000 -OHX OS N1 HN1A 109.500 3.000 -OHX OS N1 HN1 109.500 3.000 -OHX HN1A N1 HN1 109.500 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -OHX var_1 HN6A N6 OS N1 177.880 20.000 3 -OHX var_2 N6 OS N5 HN5 11.005 20.000 3 -OHX var_3 N6 OS N2 HN2 -168.929 20.000 3 -OHX var_4 N6 OS N3 HN3 -134.952 20.000 3 -OHX var_5 N6 OS N4 HN4 -78.893 20.000 3 -OHX var_6 N6 OS N1 HN1 -121.725 20.000 3 +OHX OS N2 HN2 109.47 5.0 +OHX OS N2 HN2A 109.47 5.0 +OHX OS N1 HN1 109.47 5.0 +OHX OS N1 HN1A 109.47 5.0 +OHX OS N5 HN5 109.47 5.0 +OHX OS N5 HN5A 109.47 5.0 +OHX OS N4 HN4 109.47 5.0 +OHX OS N4 HN4A 109.47 5.0 +OHX OS N6 HN6 109.47 5.0 +OHX OS N6 HN6A 109.47 5.0 +OHX OS N3 HN3 109.47 5.0 +OHX OS N3 HN3A 109.47 5.0 +OHX HN1 N1 HN1A 108.363 3.00 +OHX HN2 N2 HN2A 108.363 3.00 +OHX HN3 N3 HN3A 108.363 3.00 +OHX HN4 N4 HN4A 108.363 3.00 +OHX HN5 N5 HN5A 108.363 3.00 +OHX HN6 N6 HN6A 108.363 3.00 +OHX N6 OS N3 90.23 8.35 +OHX N6 OS N2 90.23 8.35 +OHX N6 OS N4 90.23 8.35 +OHX N6 OS N1 174.37 9.37 +OHX N6 OS N5 90.23 8.35 +OHX N3 OS N2 174.37 9.37 +OHX N3 OS N4 90.23 8.35 +OHX N3 OS N1 90.23 8.35 +OHX N3 OS N5 90.23 8.35 +OHX N2 OS N4 90.23 8.35 +OHX N2 OS N1 90.23 8.35 +OHX N2 OS N5 90.23 8.35 +OHX N4 OS N1 90.23 8.35 +OHX N4 OS N5 174.37 9.37 +OHX N1 OS N5 90.23 8.35 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -OHX chir_01 OS N6 N1 N3 cross4 N5 N2 N4 . . +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OHX acedrg 311 'dictionary generator' +OHX 'acedrg_database' 12 'data source' +OHX rdkit 2019.09.1 'Chemoinformatics tool' +OHX servalcat 0.4.93 'optimization tool' +OHX metalCoord 0.1.63 'metal coordination analysis' diff --git a/o/OL3.cif b/o/OL3.cif index 16293b519..609bb6576 100644 --- a/o/OL3.cif +++ b/o/OL3.cif @@ -7,126 +7,124 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -OL3 OL3 'N-biotin-C-Co4(mu3-O)4(OAc)(Py)4(H2O' NON-POLYMER 108 60 . +OL3 OL3 N-biotin-C-Co4(mu3-O)4(OAc)(Py)4(H2O)3-beta-alanine NON-POLYMER 101 56 . data_comp_OL3 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -OL3 O01 O O 0.000 0.174 -0.074 -0.019 -OL3 C01 C C 0.000 -0.427 -1.145 -0.345 -OL3 C05 C CH2 0.000 -0.211 -1.698 -1.751 -OL3 H14 H H 0.000 -0.879 -2.553 -1.929 -OL3 H15 H H 0.000 0.833 -2.017 -1.877 -OL3 C06 C CH2 0.000 -0.536 -0.564 -2.767 -OL3 H12 H H 0.000 -0.221 -0.918 -3.760 -OL3 H13 H H 0.000 0.069 0.310 -2.482 -OL3 C07 C CH2 0.000 -2.033 -0.166 -2.809 -OL3 H10 H H 0.000 -2.353 0.177 -1.813 -OL3 H11 H H 0.000 -2.638 -1.035 -3.107 -OL3 C08 C CH2 0.000 -2.218 0.928 -3.793 -OL3 H8 H H 0.000 -1.860 0.609 -4.783 -OL3 H9 H H 0.000 -1.661 1.821 -3.473 -OL3 C09 C CH1 0.000 -3.748 1.263 -3.872 -OL3 H7 H H 0.000 -4.076 1.375 -2.828 -OL3 S01 S S2 0.000 -4.867 0.074 -4.596 -OL3 C10 C CH2 0.000 -6.216 1.245 -4.580 -OL3 H4 H H 0.000 -6.656 1.314 -3.575 -OL3 H3 H H 0.000 -6.994 0.948 -5.300 -OL3 C12 C CH1 0.000 -4.087 2.605 -4.554 -OL3 H6 H H 0.000 -3.870 3.446 -3.879 -OL3 C11 C CH1 0.000 -5.635 2.613 -4.984 -OL3 H2 H H 0.000 -6.185 3.444 -4.518 -OL3 N03 N NH1 0.000 -5.575 2.748 -6.419 -OL3 H1 H H 0.000 -6.378 2.829 -7.009 -OL3 N02 N NH1 0.000 -3.431 2.802 -5.847 -OL3 H5 H H 0.000 -2.449 2.955 -5.963 -OL3 C13 C C 0.000 -4.316 2.751 -6.861 -OL3 O04 O O 0.000 -3.994 2.922 -8.070 -OL3 N01 N NH1 0.000 -0.876 -2.024 0.510 -OL3 H16 H H 0.000 -0.989 -2.992 0.288 -OL3 C02 C CH2 0.000 -1.189 -1.481 1.778 -OL3 H17 H H 0.000 -2.108 -1.899 2.216 -OL3 H18 H H 0.000 -1.250 -0.382 1.779 -OL3 C37 C CH2 0.000 -0.017 -1.915 2.579 -OL3 H19 H H 0.000 0.900 -1.593 2.063 -OL3 H20 H H 0.000 -0.028 -3.012 2.654 -OL3 C04 C CH1 0.000 -0.053 -1.339 3.903 -OL3 H21 H H 0.000 -0.440 -2.272 4.340 -OL3 O03 O O2 0.000 -1.172 -0.680 4.198 -OL3 CO4 CO CO 0.000 -1.343 0.138 5.996 -OL3 O15 O OH1 0.000 -2.077 1.914 5.043 -OL3 HO15 H H 0.000 -2.162 1.951 4.078 -OL3 N07 N NR6 0.000 -3.539 -0.463 6.259 -OL3 C40 C CR16 0.000 -4.590 0.350 6.738 -OL3 H26 H H 0.000 -4.394 1.358 7.073 -OL3 C41 C CR16 0.000 -5.850 -0.154 6.771 -OL3 H25 H H 0.000 -6.626 0.351 7.329 -OL3 C42 C CR16 0.000 -6.115 -1.256 6.119 -OL3 H24 H H 0.000 -7.068 -1.749 6.246 -OL3 C43 C CR16 0.000 -5.149 -1.792 5.254 -OL3 H23 H H 0.000 -5.400 -2.631 4.623 -OL3 C44 C CR16 0.000 -3.858 -1.244 5.203 -OL3 H22 H H 0.000 -3.176 -1.430 4.387 -OL3 O12 O O 0.000 0.404 0.937 5.806 -OL3 CO2 CO CO 0.000 1.346 -0.782 6.411 -OL3 O14 O O2 0.000 1.136 -1.506 4.480 -OL3 O05 O O 0.000 -0.591 -1.454 6.989 -OL3 O09 O OH1 0.000 2.309 -2.580 7.152 -OL3 HO09 H H 0.000 2.464 -3.323 6.555 -OL3 N05 N NR6 0.000 3.396 0.163 5.789 -OL3 C24 C CR16 0.000 4.112 -0.410 4.796 -OL3 H48 H H 0.000 3.886 -1.423 4.497 -OL3 C25 C CR16 0.000 5.159 0.296 4.133 -OL3 H47 H H 0.000 5.857 -0.267 3.532 -OL3 C26 C CR16 0.000 5.330 1.688 4.225 -OL3 H46 H H 0.000 6.178 2.202 3.797 -OL3 C33 C CR16 0.000 4.318 2.351 4.910 -OL3 H45 H H 0.000 4.291 3.426 4.998 -OL3 C32 C CR16 0.000 3.320 1.519 5.488 -OL3 H44 H H 0.000 2.383 2.002 5.722 -OL3 O06 O O 0.000 1.366 0.180 8.177 -OL3 CO3 CO CO 0.000 0.675 1.843 7.506 -OL3 N06 N NR6 0.000 2.972 3.128 7.847 -OL3 C28 C CR16 0.000 2.894 4.468 7.479 -OL3 H36 H H 0.000 1.936 4.879 7.194 -OL3 C29 C CR16 0.000 4.031 5.302 7.467 -OL3 H35 H H 0.000 3.999 6.318 7.102 -OL3 C30 C CR16 0.000 5.201 4.722 7.960 -OL3 H34 H H 0.000 6.115 5.294 8.003 -OL3 C35 C CR16 0.000 5.182 3.477 8.372 -OL3 H33 H H 0.000 6.113 3.064 8.729 -OL3 C34 C CR16 0.000 4.133 2.689 8.387 -OL3 H32 H H 0.000 4.195 1.704 8.825 -OL3 O07 O O 0.000 -1.291 1.068 7.543 -OL3 CO1 CO CO 0.000 -0.494 -0.466 8.651 -OL3 O08 O OH1 0.000 0.389 -2.030 9.679 -OL3 HO08 H H 0.000 1.352 -2.105 9.708 -OL3 O10 O O2 0.000 -0.344 0.821 10.335 -OL3 C16 C CH1 0.000 0.650 1.885 10.528 -OL3 H37 H H 0.000 1.508 1.202 10.435 -OL3 C17 C CH3 0.000 0.949 2.223 12.019 -OL3 H40 H H 0.000 2.024 2.093 12.220 -OL3 H39 H H 0.000 0.664 3.266 12.228 -OL3 H38 H H 0.000 0.373 1.550 12.674 -OL3 O11 O O2 0.000 1.069 2.732 9.364 -OL3 N04 N NR6 0.000 -2.844 -1.310 9.490 -OL3 C18 C CR16 0.000 -2.825 -2.148 10.569 -OL3 H31 H H 0.000 -1.902 -2.308 11.106 -OL3 C19 C CR16 0.000 -3.907 -2.752 10.952 -OL3 H30 H H 0.000 -3.861 -3.447 11.778 -OL3 C20 C CR16 0.000 -5.043 -2.538 10.365 -OL3 H29 H H 0.000 -5.946 -2.918 10.820 -OL3 C21 C CR16 0.000 -5.136 -1.837 9.171 -OL3 H28 H H 0.000 -6.069 -1.656 8.658 -OL3 C22 C CR16 0.000 -3.918 -1.395 8.708 -OL3 H27 H H 0.000 -3.830 -1.106 7.671 +OL3 CO2 CO2 CO CO 9.00 -4.176 -3.725 -19.312 +OL3 CO4 CO4 CO CO 9.00 -3.050 -2.327 -16.780 +OL3 CO1 CO1 CO CO 9.00 -0.805 -3.409 -18.902 +OL3 CO3 CO3 CO CO 7.00 -2.508 -0.960 -19.668 +OL3 O04 O04 O O 0 -14.580 0.918 -8.169 +OL3 C13 C13 C CR5 0 -13.376 0.757 -8.418 +OL3 N03 N03 N NH1 0 -12.371 0.808 -7.526 +OL3 C11 C11 C CH1 0 -11.070 0.565 -8.111 +OL3 C10 C10 C CH2 0 -10.391 -0.690 -7.562 +OL3 S01 S01 S S2 0 -11.017 -2.051 -8.537 +OL3 N02 N02 N NH1 0 -12.844 0.512 -9.629 +OL3 C12 C12 C CH1 0 -11.404 0.357 -9.612 +OL3 C09 C09 C CH1 0 -10.850 -1.048 -10.046 +OL3 C08 C08 C CH2 0 -11.478 -1.725 -11.268 +OL3 C07 C07 C CH2 0 -10.738 -2.944 -11.832 +OL3 C06 C06 C CH2 0 -11.292 -3.460 -13.168 +OL3 C05 C05 C CH2 0 -10.507 -4.588 -13.838 +OL3 C01 C01 C C 0 -9.162 -4.152 -14.383 +OL3 O01 O01 O O 0 -9.087 -3.213 -15.195 +OL3 N01 N01 N NH1 0 -8.065 -4.817 -13.973 +OL3 C02 C02 C CH2 0 -6.684 -4.554 -14.368 +OL3 C37 C37 C CH2 0 -6.375 -5.063 -15.780 +OL3 C04 C04 C CH1 0 -5.209 -4.445 -16.553 +OL3 O14 O14 O OC -1 -5.522 -4.546 -17.938 +OL3 O03 O03 O OC -1 -4.977 -3.061 -16.285 +OL3 O05 O05 O O -2 -2.530 -3.984 -17.928 +OL3 O07 O07 O O -2 -1.482 -1.662 -18.017 +OL3 N07 N07 N NRD6 1 -2.019 -2.735 -14.940 +OL3 C44 C44 C CR16 0 -2.426 -3.677 -14.082 +OL3 C43 C43 C CR16 0 -1.811 -3.923 -12.889 +OL3 C42 C42 C CR16 0 -0.724 -3.175 -12.546 +OL3 C41 C41 C CR16 0 -0.285 -2.207 -13.399 +OL3 C40 C40 C CR16 0 -0.952 -2.017 -14.578 +OL3 N04 N04 N NRD6 1 0.478 -3.912 -17.245 +OL3 C22 C22 C CR16 0 1.607 -3.243 -16.995 +OL3 C21 C21 C CR16 0 2.448 -3.548 -15.959 +OL3 C20 C20 C CR16 0 2.123 -4.586 -15.136 +OL3 C19 C19 C CR16 0 0.976 -5.287 -15.366 +OL3 C18 C18 C CR16 0 0.184 -4.924 -16.421 +OL3 O12 O12 O O -2 -4.016 -1.822 -18.509 +OL3 N06 N06 N NRD6 1 -3.450 -0.211 -21.480 +OL3 C34 C34 C CR16 0 -3.401 -0.901 -22.625 +OL3 C35 C35 C CR16 0 -3.979 -0.471 -23.788 +OL3 C30 C30 C CR16 0 -4.640 0.723 -23.788 +OL3 C29 C29 C CR16 0 -4.705 1.450 -22.636 +OL3 C28 C28 C CR16 0 -4.102 0.956 -21.512 +OL3 O11 O11 O OC -1 -0.591 -0.459 -20.461 +OL3 C16 C16 C CH1 0 0.135 -1.532 -21.044 +OL3 C17 C17 C CH3 0 1.186 -1.072 -21.954 +OL3 O10 O10 O OC -1 0.643 -2.331 -19.986 +OL3 O15 O15 O O -1 -3.500 -0.425 -16.066 +OL3 O06 O06 O O -2 -2.494 -2.907 -20.205 +OL3 O09 O09 O O -1 -3.892 -5.575 -20.220 +OL3 O08 O08 O O -1 -0.497 -5.219 -19.878 +OL3 N05 N05 N NRD6 1 -5.892 -3.122 -20.519 +OL3 C32 C32 C CR16 0 -6.295 -1.851 -20.648 +OL3 C33 C33 C CR16 0 -7.434 -1.483 -21.306 +OL3 C26 C26 C CR16 0 -8.208 -2.454 -21.866 +OL3 C25 C25 C CR16 0 -7.826 -3.758 -21.754 +OL3 C24 C24 C CR16 0 -6.672 -4.051 -21.081 +OL3 H1 H1 H H 0 -12.507 0.972 -6.690 +OL3 H2 H2 H H 0 -10.490 1.354 -7.989 +OL3 H3 H3 H H 0 -10.615 -0.816 -6.606 +OL3 H4 H4 H H 0 -9.408 -0.621 -7.652 +OL3 H5 H5 H H 0 -13.336 0.471 -10.338 +OL3 H6 H6 H H 0 -10.989 1.068 -10.155 +OL3 H7 H7 H H 0 -9.873 -0.939 -10.231 +OL3 H8 H8 H H 0 -11.558 -1.056 -11.981 +OL3 H9 H9 H H 0 -12.387 -2.003 -11.029 +OL3 H10 H10 H H 0 -10.779 -3.673 -11.175 +OL3 H11 H11 H H 0 -9.790 -2.714 -11.953 +OL3 H12 H12 H H 0 -11.342 -2.705 -13.795 +OL3 H13 H13 H H 0 -12.212 -3.770 -13.018 +OL3 H14 H14 H H 0 -11.043 -4.946 -14.578 +OL3 H15 H15 H H 0 -10.379 -5.314 -13.189 +OL3 H16 H16 H H 0 -8.155 -5.483 -13.411 +OL3 H17 H17 H H 0 -6.083 -4.991 -13.730 +OL3 H18 H18 H H 0 -6.525 -3.590 -14.319 +OL3 H19 H19 H H 0 -7.188 -4.959 -16.324 +OL3 H20 H20 H H 0 -6.212 -6.031 -15.719 +OL3 H21 H21 H H 0 -4.399 -4.948 -16.366 +OL3 H22 H22 H H 0 -3.174 -4.195 -14.314 +OL3 H23 H23 H H 0 -2.132 -4.598 -12.314 +OL3 H24 H24 H H 0 -0.282 -3.326 -11.728 +OL3 H25 H25 H H 0 0.465 -1.677 -13.182 +OL3 H26 H26 H H 0 -0.646 -1.347 -15.166 +OL3 H27 H27 H H 0 1.834 -2.526 -17.562 +OL3 H28 H28 H H 0 3.236 -3.051 -15.818 +OL3 H29 H29 H H 0 2.685 -4.817 -14.416 +OL3 H30 H30 H H 0 0.732 -6.008 -14.810 +OL3 H31 H31 H H 0 -0.608 -5.409 -16.578 +OL3 H32 H32 H H 0 -2.946 -1.726 -22.628 +OL3 H33 H33 H H 0 -3.922 -0.989 -24.573 +OL3 H34 H34 H H 0 -5.047 1.041 -24.576 +OL3 H35 H35 H H 0 -5.157 2.278 -22.614 +OL3 H36 H36 H H 0 -4.150 1.460 -20.717 +OL3 H37 H37 H H 0 -0.475 -2.071 -21.574 +OL3 H38 H38 H H 0 1.807 -0.503 -21.470 +OL3 H39 H39 H H 0 0.783 -0.570 -22.681 +OL3 H40 H40 H H 0 1.659 -1.840 -22.311 +OL3 H44 H44 H H 0 -5.767 -1.177 -20.264 +OL3 H45 H45 H H 0 -7.678 -0.575 -21.371 +OL3 H46 H46 H H 0 -8.998 -2.226 -22.326 +OL3 H47 H47 H H 0 -8.347 -4.446 -22.134 +OL3 H48 H48 H H 0 -6.412 -4.953 -21.004 loop_ _chem_comp_tree.comp_id @@ -134,257 +132,361 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -OL3 O01 n/a C01 START -OL3 C01 O01 N01 . -OL3 C05 C01 C06 . -OL3 H14 C05 . . -OL3 H15 C05 . . -OL3 C06 C05 C07 . -OL3 H12 C06 . . -OL3 H13 C06 . . -OL3 C07 C06 C08 . -OL3 H10 C07 . . -OL3 H11 C07 . . -OL3 C08 C07 C09 . -OL3 H8 C08 . . -OL3 H9 C08 . . -OL3 C09 C08 C12 . -OL3 H7 C09 . . -OL3 S01 C09 C10 . -OL3 C10 S01 H3 . -OL3 H4 C10 . . -OL3 H3 C10 . . -OL3 C12 C09 N02 . -OL3 H6 C12 . . -OL3 C11 C12 N03 . -OL3 H2 C11 . . -OL3 N03 C11 H1 . -OL3 H1 N03 . . -OL3 N02 C12 C13 . -OL3 H5 N02 . . -OL3 C13 N02 O04 . -OL3 O04 C13 . . -OL3 N01 C01 C02 . -OL3 H16 N01 . . -OL3 C02 N01 C37 . -OL3 H17 C02 . . -OL3 H18 C02 . . -OL3 C37 C02 C04 . -OL3 H19 C37 . . -OL3 H20 C37 . . -OL3 C04 C37 O03 . -OL3 H21 C04 . . -OL3 O03 C04 CO4 . -OL3 CO4 O03 O12 . -OL3 O15 CO4 HO15 . -OL3 HO15 O15 . . -OL3 N07 CO4 C40 . -OL3 C40 N07 C41 . -OL3 H26 C40 . . -OL3 C41 C40 C42 . -OL3 H25 C41 . . -OL3 C42 C41 C43 . -OL3 H24 C42 . . -OL3 C43 C42 C44 . -OL3 H23 C43 . . -OL3 C44 C43 H22 . -OL3 H22 C44 . . -OL3 O12 CO4 CO2 . -OL3 CO2 O12 O06 . -OL3 O14 CO2 . . -OL3 O05 CO2 . . -OL3 O09 CO2 HO09 . -OL3 HO09 O09 . . -OL3 N05 CO2 C24 . -OL3 C24 N05 C25 . -OL3 H48 C24 . . -OL3 C25 C24 C26 . -OL3 H47 C25 . . -OL3 C26 C25 C33 . -OL3 H46 C26 . . -OL3 C33 C26 C32 . -OL3 H45 C33 . . -OL3 C32 C33 H44 . -OL3 H44 C32 . . -OL3 O06 CO2 CO1 . -OL3 CO3 O06 O07 . -OL3 N06 CO3 C28 . -OL3 C28 N06 C29 . -OL3 H36 C28 . . -OL3 C29 C28 C30 . -OL3 H35 C29 . . -OL3 C30 C29 C35 . -OL3 H34 C30 . . -OL3 C35 C30 C34 . -OL3 H33 C35 . . -OL3 C34 C35 H32 . -OL3 H32 C34 . . -OL3 O07 CO3 . . -OL3 CO1 O06 N04 . -OL3 O08 CO1 HO08 . -OL3 HO08 O08 . . -OL3 O10 CO1 C16 . -OL3 C16 O10 O11 . -OL3 H37 C16 . . -OL3 C17 C16 H38 . -OL3 H40 C17 . . -OL3 H39 C17 . . -OL3 H38 C17 . . -OL3 O11 C16 . . -OL3 N04 CO1 C18 . -OL3 C18 N04 C19 . -OL3 H31 C18 . . -OL3 C19 C18 C20 . -OL3 H30 C19 . . -OL3 C20 C19 C21 . -OL3 H29 C20 . . -OL3 C21 C20 C22 . -OL3 H28 C21 . . -OL3 C22 C21 H27 . -OL3 H27 C22 . END -OL3 C13 N03 . ADD -OL3 C11 C10 . ADD -OL3 C04 O14 . ADD -OL3 CO4 O05 . ADD -OL3 CO4 O07 . ADD -OL3 O05 CO1 . ADD -OL3 O07 CO1 . ADD -OL3 N07 C44 . ADD -OL3 N04 C22 . ADD -OL3 O12 CO3 . ADD -OL3 CO3 O11 . ADD -OL3 N06 C34 . ADD -OL3 N05 C32 . ADD +OL3 O01 n/a C01 START +OL3 C01 O01 N01 . +OL3 C05 C01 C06 . +OL3 H14 C05 . . +OL3 H15 C05 . . +OL3 C06 C05 C07 . +OL3 H12 C06 . . +OL3 H13 C06 . . +OL3 C07 C06 C08 . +OL3 H10 C07 . . +OL3 H11 C07 . . +OL3 C08 C07 C09 . +OL3 H8 C08 . . +OL3 H9 C08 . . +OL3 C09 C08 C12 . +OL3 H7 C09 . . +OL3 S01 C09 C10 . +OL3 C10 S01 H3 . +OL3 H4 C10 . . +OL3 H3 C10 . . +OL3 C12 C09 N02 . +OL3 H6 C12 . . +OL3 C11 C12 N03 . +OL3 H2 C11 . . +OL3 N03 C11 H1 . +OL3 H1 N03 . . +OL3 N02 C12 C13 . +OL3 H5 N02 . . +OL3 C13 N02 O04 . +OL3 O04 C13 . . +OL3 N01 C01 C02 . +OL3 H16 N01 . . +OL3 C02 N01 C37 . +OL3 H17 C02 . . +OL3 H18 C02 . . +OL3 C37 C02 C04 . +OL3 H19 C37 . . +OL3 H20 C37 . . +OL3 C04 C37 O03 . +OL3 H21 C04 . . +OL3 O03 C04 CO4 . +OL3 CO4 O03 O12 . +OL3 O15 CO4 HO15 . +OL3 HO15 O15 . . +OL3 N07 CO4 C40 . +OL3 C40 N07 C41 . +OL3 H26 C40 . . +OL3 C41 C40 C42 . +OL3 H25 C41 . . +OL3 C42 C41 C43 . +OL3 H24 C42 . . +OL3 C43 C42 C44 . +OL3 H23 C43 . . +OL3 C44 C43 H22 . +OL3 H22 C44 . . +OL3 O12 CO4 CO2 . +OL3 CO2 O12 O06 . +OL3 O14 CO2 . . +OL3 O05 CO2 . . +OL3 O09 CO2 HO09 . +OL3 HO09 O09 . . +OL3 N05 CO2 C24 . +OL3 C24 N05 C25 . +OL3 H48 C24 . . +OL3 C25 C24 C26 . +OL3 H47 C25 . . +OL3 C26 C25 C33 . +OL3 H46 C26 . . +OL3 C33 C26 C32 . +OL3 H45 C33 . . +OL3 C32 C33 H44 . +OL3 H44 C32 . . +OL3 O06 CO2 CO1 . +OL3 CO3 O06 O07 . +OL3 N06 CO3 C28 . +OL3 C28 N06 C29 . +OL3 H36 C28 . . +OL3 C29 C28 C30 . +OL3 H35 C29 . . +OL3 C30 C29 C35 . +OL3 H34 C30 . . +OL3 C35 C30 C34 . +OL3 H33 C35 . . +OL3 C34 C35 H32 . +OL3 H32 C34 . . +OL3 O07 CO3 . . +OL3 CO1 O06 N04 . +OL3 O08 CO1 HO08 . +OL3 HO08 O08 . . +OL3 O10 CO1 C16 . +OL3 C16 O10 O11 . +OL3 H37 C16 . . +OL3 C17 C16 H38 . +OL3 H40 C17 . . +OL3 H39 C17 . . +OL3 H38 C17 . . +OL3 O11 C16 . . +OL3 N04 CO1 C18 . +OL3 C18 N04 C19 . +OL3 H31 C18 . . +OL3 C19 C18 C20 . +OL3 H30 C19 . . +OL3 C20 C19 C21 . +OL3 H29 C20 . . +OL3 C21 C20 C22 . +OL3 H28 C21 . . +OL3 C22 C21 H27 . +OL3 H27 C22 . END +OL3 C13 N03 . ADD +OL3 C11 C10 . ADD +OL3 C04 O14 . ADD +OL3 CO4 O05 . ADD +OL3 CO4 O07 . ADD +OL3 O05 CO1 . ADD +OL3 O07 CO1 . ADD +OL3 N07 C44 . ADD +OL3 N04 C22 . ADD +OL3 O12 CO3 . ADD +OL3 CO3 O11 . ADD +OL3 N06 C34 . ADD +OL3 N05 C32 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +OL3 O04 O(C[5]N[5]2) +OL3 C13 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +OL3 N03 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +OL3 C11 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +OL3 C10 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +OL3 S01 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +OL3 N02 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +OL3 C12 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +OL3 C09 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +OL3 C08 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +OL3 C07 C(CC[5]HH)(CCHH)(H)2 +OL3 C06 C(CCHH)2(H)2 +OL3 C05 C(CCHH)(CNO)(H)2 +OL3 C01 C(CCHH)(NCH)(O) +OL3 O01 O(CCN) +OL3 N01 N(CCHH)(CCO)(H) +OL3 C02 C(CCHH)(NCH)(H)2 +OL3 C37 C(CHHN)(CHOO)(H)2 +OL3 C04 C(CCHH)(H)(O)2 +OL3 O14 O(CCHO) +OL3 O03 O(CCHO) +OL3 O05 O +OL3 O07 O +OL3 N07 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +OL3 C44 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +OL3 C43 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +OL3 C42 C[6a](C[6a]C[6a]H)2(H){1|N<2>,2|H<1>} +OL3 C41 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +OL3 C40 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +OL3 N04 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +OL3 C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +OL3 C21 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +OL3 C20 C[6a](C[6a]C[6a]H)2(H){1|N<2>,2|H<1>} +OL3 C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +OL3 C18 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +OL3 O12 O +OL3 N06 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +OL3 C34 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +OL3 C35 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +OL3 C30 C[6a](C[6a]C[6a]H)2(H){1|N<2>,2|H<1>} +OL3 C29 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +OL3 C28 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +OL3 O11 O(CCHO) +OL3 C16 C(CH3)(H)(O)2 +OL3 C17 C(CHOO)(H)3 +OL3 O10 O(CCHO) +OL3 O15 O +OL3 O06 O +OL3 O09 O +OL3 O08 O +OL3 N05 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +OL3 C32 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +OL3 C33 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +OL3 C26 C[6a](C[6a]C[6a]H)2(H){1|N<2>,2|H<1>} +OL3 C25 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +OL3 C24 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +OL3 H1 H(N[5]C[5,5]C[5]) +OL3 H2 H(C[5,5]C[5,5]C[5]N[5]) +OL3 H3 H(C[5]C[5,5]S[5]H) +OL3 H4 H(C[5]C[5,5]S[5]H) +OL3 H5 H(N[5]C[5,5]C[5]) +OL3 H6 H(C[5,5]C[5,5]C[5]N[5]) +OL3 H7 H(C[5]C[5,5]S[5]C) +OL3 H8 H(CC[5]CH) +OL3 H9 H(CC[5]CH) +OL3 H10 H(CCCH) +OL3 H11 H(CCCH) +OL3 H12 H(CCCH) +OL3 H13 H(CCCH) +OL3 H14 H(CCCH) +OL3 H15 H(CCCH) +OL3 H16 H(NCC) +OL3 H17 H(CCHN) +OL3 H18 H(CCHN) +OL3 H19 H(CCCH) +OL3 H20 H(CCCH) +OL3 H21 H(CCOO) +OL3 H22 H(C[6a]C[6a]N[6a]) +OL3 H23 H(C[6a]C[6a]2) +OL3 H24 H(C[6a]C[6a]2) +OL3 H25 H(C[6a]C[6a]2) +OL3 H26 H(C[6a]C[6a]N[6a]) +OL3 H27 H(C[6a]C[6a]N[6a]) +OL3 H28 H(C[6a]C[6a]2) +OL3 H29 H(C[6a]C[6a]2) +OL3 H30 H(C[6a]C[6a]2) +OL3 H31 H(C[6a]C[6a]N[6a]) +OL3 H32 H(C[6a]C[6a]N[6a]) +OL3 H33 H(C[6a]C[6a]2) +OL3 H34 H(C[6a]C[6a]2) +OL3 H35 H(C[6a]C[6a]2) +OL3 H36 H(C[6a]C[6a]N[6a]) +OL3 H37 H(CCOO) +OL3 H38 H(CCHH) +OL3 H39 H(CCHH) +OL3 H40 H(CCHH) +OL3 H44 H(C[6a]C[6a]N[6a]) +OL3 H45 H(C[6a]C[6a]2) +OL3 H46 H(C[6a]C[6a]2) +OL3 H47 H(C[6a]C[6a]2) +OL3 H48 H(C[6a]C[6a]N[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -OL3 O04 C13 double 1.262 0.020 1.262 0.020 -OL3 C13 N03 single 1.336 0.020 1.336 0.020 -OL3 C13 N02 single 1.349 0.020 1.349 0.020 -OL3 N03 C11 single 1.445 0.020 1.445 0.020 -OL3 C11 C10 single 1.543 0.020 1.543 0.020 -OL3 C11 C12 single 1.595 0.020 1.595 0.020 -OL3 C10 S01 single 1.788 0.020 1.788 0.020 -OL3 S01 C09 single 1.786 0.020 1.786 0.020 -OL3 N02 C12 single 1.469 0.020 1.469 0.020 -OL3 C12 C09 single 1.545 0.020 1.545 0.020 -OL3 C09 C08 single 1.569 0.020 1.569 0.020 -OL3 C08 C07 single 1.486 0.020 1.486 0.020 -OL3 C07 C06 single 1.557 0.020 1.557 0.020 -OL3 C06 C05 single 1.558 0.020 1.558 0.020 -OL3 C05 C01 single 1.542 0.020 1.542 0.020 -OL3 C01 O01 double 1.261 0.020 1.261 0.020 -OL3 N01 C01 single 1.325 0.020 1.325 0.020 -OL3 C02 N01 single 1.421 0.020 1.421 0.020 -OL3 C37 C02 single 1.490 0.020 1.490 0.020 -OL3 C04 C37 single 1.460 0.020 1.460 0.020 -OL3 C04 O14 single 1.325 0.020 1.325 0.020 -OL3 O03 C04 single 1.349 0.020 1.349 0.020 -OL3 O14 CO2 single 2.088 0.020 2.088 0.020 -OL3 CO4 O03 single 2.033 0.020 2.033 0.020 -OL3 CO4 O05 single 1.954 0.020 1.954 0.020 -OL3 CO4 O07 single 1.874 0.020 1.874 0.020 -OL3 N07 CO4 single 2.323 0.020 2.323 0.020 -OL3 O12 CO4 single 1.966 0.020 1.966 0.020 -OL3 O15 CO4 single 2.123 0.020 2.123 0.020 -OL3 O05 CO1 single 1.878 0.020 1.878 0.020 -OL3 O05 CO2 single 2.103 0.020 2.103 0.020 -OL3 O07 CO1 single 2.052 0.020 2.052 0.020 -OL3 O07 CO3 single 2.059 0.020 2.059 0.020 -OL3 N07 C44 double 1.364 0.020 1.364 0.020 -OL3 C40 N07 single 1.382 0.020 1.382 0.020 -OL3 C44 C43 single 1.412 0.020 1.412 0.020 -OL3 C43 C42 double 1.408 0.020 1.408 0.020 -OL3 C42 C41 single 1.293 0.020 1.293 0.020 -OL3 C41 C40 double 1.334 0.020 1.334 0.020 -OL3 O10 CO1 single 2.080 0.020 2.080 0.020 -OL3 CO1 O06 single 1.981 0.020 1.981 0.020 -OL3 O08 CO1 single 2.077 0.020 2.077 0.020 -OL3 N04 C22 double 1.358 0.020 1.358 0.020 -OL3 C18 N04 single 1.373 0.020 1.373 0.020 -OL3 C22 C21 single 1.405 0.020 1.405 0.020 -OL3 C21 C20 double 1.409 0.020 1.409 0.020 -OL3 C20 C19 single 1.305 0.020 1.305 0.020 -OL3 C19 C18 double 1.303 0.020 1.303 0.020 -OL3 O12 CO3 single 1.897 0.020 1.897 0.020 -OL3 CO2 O12 single 2.050 0.020 2.050 0.020 -OL3 CO3 O11 single 2.063 0.020 2.063 0.020 -OL3 CO3 O06 single 1.875 0.020 1.875 0.020 -OL3 N06 C34 double 1.364 0.020 1.364 0.020 -OL3 C28 N06 single 1.366 0.020 1.366 0.020 -OL3 C34 C35 single 1.304 0.020 1.304 0.020 -OL3 C35 C30 double 1.309 0.020 1.309 0.020 -OL3 C30 C29 single 1.406 0.020 1.406 0.020 -OL3 C29 C28 double 1.402 0.020 1.402 0.020 -OL3 O11 C16 single 1.460 0.020 1.460 0.020 -OL3 C17 C16 single 1.545 0.020 1.545 0.020 -OL3 C16 O10 single 1.417 0.020 1.417 0.020 -OL3 O06 CO2 single 2.027 0.020 2.027 0.020 -OL3 O09 CO2 single 2.182 0.020 2.182 0.020 -OL3 N05 CO2 single 2.325 0.020 2.325 0.020 -OL3 N05 C32 double 1.372 0.020 1.372 0.020 -OL3 C24 N05 single 1.358 0.020 1.358 0.020 -OL3 C32 C33 single 1.410 0.020 1.410 0.020 -OL3 C33 C26 double 1.404 0.020 1.404 0.020 -OL3 C26 C25 single 1.408 0.020 1.408 0.020 -OL3 C25 C24 double 1.416 0.020 1.416 0.020 -OL3 N04 CO1 single 2.627 0.020 2.627 0.020 -OL3 N06 CO3 single 2.639 0.020 2.639 0.020 -OL3 H1 N03 single 1.016 0.010 0.899 0.007 -OL3 H2 C11 single 1.089 0.010 0.989 0.005 -OL3 H3 C10 single 1.089 0.010 0.989 0.005 -OL3 H4 C10 single 1.089 0.010 0.989 0.005 -OL3 H5 N02 single 1.016 0.010 0.899 0.007 -OL3 H6 C12 single 1.089 0.010 0.989 0.005 -OL3 H7 C09 single 1.089 0.010 0.989 0.005 -OL3 H8 C08 single 1.089 0.010 0.989 0.005 -OL3 H9 C08 single 1.089 0.010 0.989 0.005 -OL3 H10 C07 single 1.089 0.010 0.989 0.005 -OL3 H11 C07 single 1.089 0.010 0.989 0.005 -OL3 H12 C06 single 1.089 0.010 0.989 0.005 -OL3 H13 C06 single 1.089 0.010 0.989 0.005 -OL3 H14 C05 single 1.089 0.010 0.989 0.005 -OL3 H15 C05 single 1.089 0.010 0.989 0.005 -OL3 H16 N01 single 1.016 0.010 0.899 0.007 -OL3 H17 C02 single 1.089 0.010 0.989 0.005 -OL3 H18 C02 single 1.089 0.010 0.989 0.005 -OL3 H19 C37 single 1.089 0.010 0.989 0.005 -OL3 H20 C37 single 1.089 0.010 0.989 0.005 -OL3 H21 C04 single 1.089 0.010 0.989 0.005 -OL3 H22 C44 single 1.082 0.013 0.975 0.010 -OL3 H23 C43 single 1.082 0.013 0.975 0.010 -OL3 H24 C42 single 1.082 0.013 0.975 0.010 -OL3 H25 C41 single 1.082 0.013 0.975 0.010 -OL3 H26 C40 single 1.082 0.013 0.975 0.010 -OL3 H27 C22 single 1.082 0.013 0.975 0.010 -OL3 H28 C21 single 1.082 0.013 0.975 0.010 -OL3 H29 C20 single 1.082 0.013 0.975 0.010 -OL3 H30 C19 single 1.082 0.013 0.975 0.010 -OL3 H31 C18 single 1.082 0.013 0.975 0.010 -OL3 H32 C34 single 1.082 0.013 0.975 0.010 -OL3 H33 C35 single 1.082 0.013 0.975 0.010 -OL3 H34 C30 single 1.082 0.013 0.975 0.010 -OL3 H35 C29 single 1.082 0.013 0.975 0.010 -OL3 H36 C28 single 1.082 0.013 0.975 0.010 -OL3 H37 C16 single 1.089 0.010 0.989 0.005 -OL3 H38 C17 single 1.089 0.010 0.989 0.005 -OL3 H39 C17 single 1.089 0.010 0.989 0.005 -OL3 H40 C17 single 1.089 0.010 0.989 0.005 -OL3 H44 C32 single 1.082 0.013 0.975 0.010 -OL3 H45 C33 single 1.082 0.013 0.975 0.010 -OL3 H46 C26 single 1.082 0.013 0.975 0.010 -OL3 H47 C25 single 1.082 0.013 0.975 0.010 -OL3 H48 C24 single 1.082 0.013 0.975 0.010 -OL3 HO15 O15 single 0.970 0.012 0.839 0.014 -OL3 HO09 O09 single 0.970 0.012 0.839 0.014 -OL3 HO08 O08 single 0.970 0.012 0.839 0.014 +OL3 O14 CO2 SINGLE n 2.08 0.05 2.08 0.05 +OL3 O03 CO4 SINGLE n 2.08 0.05 2.08 0.05 +OL3 CO4 O05 SINGLE n 2.08 0.05 2.08 0.05 +OL3 CO4 O07 SINGLE n 2.08 0.05 2.08 0.05 +OL3 CO4 N07 SINGLE n 2.12 0.06 2.12 0.06 +OL3 CO4 O12 SINGLE n 2.13 0.11 2.13 0.11 +OL3 CO4 O15 SINGLE n 2.08 0.05 2.08 0.05 +OL3 O05 CO1 SINGLE n 2.08 0.05 2.08 0.05 +OL3 O05 CO2 SINGLE n 2.13 0.11 2.13 0.11 +OL3 O07 CO1 SINGLE n 2.08 0.05 2.08 0.05 +OL3 O07 CO3 SINGLE n 2.07 0.06 2.07 0.06 +OL3 CO1 O10 SINGLE n 2.08 0.05 2.08 0.05 +OL3 CO1 O06 SINGLE n 2.13 0.11 2.13 0.11 +OL3 CO1 O08 SINGLE n 2.08 0.05 2.08 0.05 +OL3 O12 CO3 SINGLE n 2.06 0.08 2.06 0.08 +OL3 O12 CO2 SINGLE n 2.08 0.05 2.08 0.05 +OL3 CO3 O11 SINGLE n 2.06 0.08 2.06 0.08 +OL3 CO3 O06 SINGLE n 2.03 0.06 2.03 0.06 +OL3 O06 CO2 SINGLE n 2.08 0.05 2.08 0.05 +OL3 CO2 O09 SINGLE n 2.08 0.05 2.08 0.05 +OL3 CO2 N05 SINGLE n 2.12 0.06 2.12 0.06 +OL3 CO1 N04 SINGLE n 2.12 0.06 2.12 0.06 +OL3 CO3 N06 SINGLE n 2.1 0.08 2.1 0.08 +OL3 O04 C13 DOUBLE n 1.240 0.0100 1.240 0.0100 +OL3 C13 N03 SINGLE n 1.346 0.0100 1.346 0.0100 +OL3 C13 N02 SINGLE n 1.346 0.0100 1.346 0.0100 +OL3 N03 C11 SINGLE n 1.447 0.0100 1.447 0.0100 +OL3 C11 C10 SINGLE n 1.529 0.0100 1.529 0.0100 +OL3 C11 C12 SINGLE n 1.547 0.0194 1.547 0.0194 +OL3 C10 S01 SINGLE n 1.787 0.0200 1.787 0.0200 +OL3 S01 C09 SINGLE n 1.818 0.0148 1.818 0.0148 +OL3 N02 C12 SINGLE n 1.446 0.0100 1.446 0.0100 +OL3 C12 C09 SINGLE n 1.556 0.0200 1.556 0.0200 +OL3 C09 C08 SINGLE n 1.519 0.0178 1.519 0.0178 +OL3 C08 C07 SINGLE n 1.530 0.0100 1.530 0.0100 +OL3 C07 C06 SINGLE n 1.521 0.0200 1.521 0.0200 +OL3 C06 C05 SINGLE n 1.517 0.0200 1.517 0.0200 +OL3 C05 C01 SINGLE n 1.510 0.0100 1.510 0.0100 +OL3 C01 O01 DOUBLE n 1.234 0.0183 1.234 0.0183 +OL3 C01 N01 SINGLE n 1.338 0.0100 1.338 0.0100 +OL3 N01 C02 SINGLE n 1.456 0.0106 1.456 0.0106 +OL3 C02 C37 SINGLE n 1.514 0.0200 1.514 0.0200 +OL3 C37 C04 SINGLE n 1.510 0.0200 1.510 0.0200 +OL3 C04 O14 SINGLE n 1.416 0.0200 1.416 0.0200 +OL3 C04 O03 SINGLE n 1.416 0.0200 1.416 0.0200 +OL3 N07 C44 DOUBLE y 1.336 0.0200 1.336 0.0200 +OL3 N07 C40 SINGLE y 1.336 0.0200 1.336 0.0200 +OL3 C44 C43 SINGLE y 1.367 0.0200 1.367 0.0200 +OL3 C43 C42 DOUBLE y 1.364 0.0200 1.364 0.0200 +OL3 C42 C41 SINGLE y 1.364 0.0200 1.364 0.0200 +OL3 C41 C40 DOUBLE y 1.367 0.0200 1.367 0.0200 +OL3 N04 C22 DOUBLE y 1.336 0.0200 1.336 0.0200 +OL3 N04 C18 SINGLE y 1.336 0.0200 1.336 0.0200 +OL3 C22 C21 SINGLE y 1.367 0.0200 1.367 0.0200 +OL3 C21 C20 DOUBLE y 1.364 0.0200 1.364 0.0200 +OL3 C20 C19 SINGLE y 1.364 0.0200 1.364 0.0200 +OL3 C19 C18 DOUBLE y 1.367 0.0200 1.367 0.0200 +OL3 N06 C34 DOUBLE y 1.336 0.0200 1.336 0.0200 +OL3 N06 C28 SINGLE y 1.336 0.0200 1.336 0.0200 +OL3 C34 C35 SINGLE y 1.367 0.0200 1.367 0.0200 +OL3 C35 C30 DOUBLE y 1.364 0.0200 1.364 0.0200 +OL3 C30 C29 SINGLE y 1.364 0.0200 1.364 0.0200 +OL3 C29 C28 DOUBLE y 1.367 0.0200 1.367 0.0200 +OL3 O11 C16 SINGLE n 1.416 0.0200 1.416 0.0200 +OL3 C16 C17 SINGLE n 1.467 0.0200 1.467 0.0200 +OL3 C16 O10 SINGLE n 1.416 0.0200 1.416 0.0200 +OL3 N05 C32 DOUBLE y 1.336 0.0200 1.336 0.0200 +OL3 N05 C24 SINGLE y 1.336 0.0200 1.336 0.0200 +OL3 C32 C33 SINGLE y 1.367 0.0200 1.367 0.0200 +OL3 C33 C26 DOUBLE y 1.364 0.0200 1.364 0.0200 +OL3 C26 C25 SINGLE y 1.364 0.0200 1.364 0.0200 +OL3 C25 C24 DOUBLE y 1.367 0.0200 1.367 0.0200 +OL3 N03 H1 SINGLE n 1.013 0.0120 0.863 0.0172 +OL3 C11 H2 SINGLE n 1.092 0.0100 0.987 0.0184 +OL3 C10 H3 SINGLE n 1.092 0.0100 0.990 0.0100 +OL3 C10 H4 SINGLE n 1.092 0.0100 0.990 0.0100 +OL3 N02 H5 SINGLE n 1.013 0.0120 0.863 0.0172 +OL3 C12 H6 SINGLE n 1.092 0.0100 0.987 0.0184 +OL3 C09 H7 SINGLE n 1.092 0.0100 1.000 0.0100 +OL3 C08 H8 SINGLE n 1.092 0.0100 0.980 0.0163 +OL3 C08 H9 SINGLE n 1.092 0.0100 0.980 0.0163 +OL3 C07 H10 SINGLE n 1.092 0.0100 0.982 0.0163 +OL3 C07 H11 SINGLE n 1.092 0.0100 0.982 0.0163 +OL3 C06 H12 SINGLE n 1.092 0.0100 0.982 0.0161 +OL3 C06 H13 SINGLE n 1.092 0.0100 0.982 0.0161 +OL3 C05 H14 SINGLE n 1.092 0.0100 0.981 0.0172 +OL3 C05 H15 SINGLE n 1.092 0.0100 0.981 0.0172 +OL3 N01 H16 SINGLE n 1.013 0.0120 0.874 0.0200 +OL3 C02 H17 SINGLE n 1.092 0.0100 0.979 0.0175 +OL3 C02 H18 SINGLE n 1.092 0.0100 0.979 0.0175 +OL3 C37 H19 SINGLE n 1.092 0.0100 0.984 0.0168 +OL3 C37 H20 SINGLE n 1.092 0.0100 0.984 0.0168 +OL3 C04 H21 SINGLE n 1.092 0.0100 0.973 0.0153 +OL3 C44 H22 SINGLE n 1.085 0.0150 0.942 0.0182 +OL3 C43 H23 SINGLE n 1.085 0.0150 0.943 0.0187 +OL3 C42 H24 SINGLE n 1.085 0.0150 0.942 0.0167 +OL3 C41 H25 SINGLE n 1.085 0.0150 0.943 0.0187 +OL3 C40 H26 SINGLE n 1.085 0.0150 0.942 0.0182 +OL3 C22 H27 SINGLE n 1.085 0.0150 0.942 0.0182 +OL3 C21 H28 SINGLE n 1.085 0.0150 0.943 0.0187 +OL3 C20 H29 SINGLE n 1.085 0.0150 0.942 0.0167 +OL3 C19 H30 SINGLE n 1.085 0.0150 0.943 0.0187 +OL3 C18 H31 SINGLE n 1.085 0.0150 0.942 0.0182 +OL3 C34 H32 SINGLE n 1.085 0.0150 0.942 0.0182 +OL3 C35 H33 SINGLE n 1.085 0.0150 0.943 0.0187 +OL3 C30 H34 SINGLE n 1.085 0.0150 0.942 0.0167 +OL3 C29 H35 SINGLE n 1.085 0.0150 0.943 0.0187 +OL3 C28 H36 SINGLE n 1.085 0.0150 0.942 0.0182 +OL3 C16 H37 SINGLE n 1.092 0.0100 0.973 0.0153 +OL3 C17 H38 SINGLE n 1.092 0.0100 0.971 0.0142 +OL3 C17 H39 SINGLE n 1.092 0.0100 0.971 0.0142 +OL3 C17 H40 SINGLE n 1.092 0.0100 0.971 0.0142 +OL3 C32 H44 SINGLE n 1.085 0.0150 0.942 0.0182 +OL3 C33 H45 SINGLE n 1.085 0.0150 0.943 0.0187 +OL3 C26 H46 SINGLE n 1.085 0.0150 0.942 0.0167 +OL3 C25 H47 SINGLE n 1.085 0.0150 0.943 0.0187 +OL3 C24 H48 SINGLE n 1.085 0.0150 0.942 0.0182 loop_ _chem_comp_angle.comp_id @@ -393,246 +495,243 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -OL3 O01 C01 C05 120.716 3.000 -OL3 O01 C01 N01 124.023 3.000 -OL3 C05 C01 N01 115.071 3.000 -OL3 C01 C05 H14 109.632 3.000 -OL3 C01 C05 H15 109.645 3.000 -OL3 C01 C05 C06 108.745 3.000 -OL3 H14 C05 H15 109.452 3.000 -OL3 H14 C05 C06 109.671 3.000 -OL3 H15 C05 C06 109.681 3.000 -OL3 C05 C06 H12 108.596 3.000 -OL3 C05 C06 H13 108.574 3.000 -OL3 C05 C06 C07 112.976 3.000 -OL3 H12 C06 H13 109.473 3.000 -OL3 H12 C06 C07 108.581 3.000 -OL3 H13 C06 C07 108.600 3.000 -OL3 C06 C07 H10 109.589 3.000 -OL3 C06 C07 H11 109.572 3.000 -OL3 C06 C07 C08 109.030 3.000 -OL3 H10 C07 H11 109.426 3.000 -OL3 H10 C07 C08 109.604 3.000 -OL3 H11 C07 C08 109.607 3.000 -OL3 C07 C08 H8 109.374 3.000 -OL3 C07 C08 H9 109.365 3.000 -OL3 C07 C08 C09 109.879 3.000 -OL3 H8 C08 H9 109.442 3.000 -OL3 H8 C08 C09 109.387 3.000 -OL3 H9 C08 C09 109.381 3.000 -OL3 C08 C09 H7 105.714 3.000 -OL3 C08 C09 S01 119.887 3.000 -OL3 C08 C09 C12 114.627 3.000 -OL3 H7 C09 S01 103.776 3.000 -OL3 H7 C09 C12 105.992 3.000 -OL3 S01 C09 C12 105.532 3.000 -OL3 C09 S01 C10 90.568 3.000 -OL3 S01 C10 H4 109.877 3.000 -OL3 S01 C10 H3 109.885 3.000 -OL3 S01 C10 C11 107.853 3.000 -OL3 H4 C10 H3 109.472 3.000 -OL3 H4 C10 C11 109.885 3.000 -OL3 H3 C10 C11 109.850 3.000 -OL3 C09 C12 H6 111.025 3.000 -OL3 C09 C12 C11 109.787 3.000 -OL3 C09 C12 N02 112.220 3.000 -OL3 H6 C12 C11 110.356 3.000 -OL3 H6 C12 N02 112.139 3.000 -OL3 C11 C12 N02 100.878 3.000 -OL3 C12 C11 H2 110.971 3.000 -OL3 C12 C11 N03 103.073 3.000 -OL3 C12 C11 C10 105.873 3.000 -OL3 H2 C11 N03 113.266 3.000 -OL3 H2 C11 C10 111.750 3.000 -OL3 N03 C11 C10 111.325 3.000 -OL3 C11 N03 H1 123.511 3.000 -OL3 C11 N03 C13 113.002 3.000 -OL3 H1 N03 C13 123.487 3.000 -OL3 C12 N02 H5 123.557 3.000 -OL3 C12 N02 C13 112.936 3.000 -OL3 H5 N02 C13 123.507 3.000 -OL3 N02 C13 O04 124.919 3.000 -OL3 N02 C13 N03 109.989 3.000 -OL3 O04 C13 N03 124.853 3.000 -OL3 C01 N01 H16 120.758 3.000 -OL3 C01 N01 C02 118.461 3.000 -OL3 H16 N01 C02 120.781 3.000 -OL3 N01 C02 H17 110.889 3.000 -OL3 N01 C02 H18 110.912 3.000 -OL3 N01 C02 C37 103.698 3.000 -OL3 H17 C02 H18 109.458 3.000 -OL3 H17 C02 C37 110.909 3.000 -OL3 H18 C02 C37 110.881 3.000 -OL3 C02 C37 H19 109.868 3.000 -OL3 C02 C37 H20 109.892 3.000 -OL3 C02 C37 C04 107.812 3.000 -OL3 H19 C37 H20 109.457 3.000 -OL3 H19 C37 C04 109.904 3.000 -OL3 H20 C37 C04 109.889 3.000 -OL3 C37 C04 H21 91.348 3.000 -OL3 C37 C04 O03 119.220 3.000 -OL3 C37 C04 O14 111.517 3.000 -OL3 H21 C04 O03 91.464 3.000 -OL3 H21 C04 O14 91.482 3.000 -OL3 O03 C04 O14 129.074 3.000 -OL3 C04 O03 CO4 122.620 3.000 -OL3 O03 CO4 O15 90.000 3.000 -OL3 O03 CO4 N07 90.000 3.000 -OL3 O03 CO4 O12 90.000 3.000 -OL3 O03 CO4 O05 90.000 3.000 -OL3 O03 CO4 O07 180.000 3.000 -OL3 O15 CO4 N07 90.000 3.000 -OL3 O15 CO4 O12 90.000 3.000 -OL3 N07 CO4 O12 180.000 3.000 -OL3 O05 CO4 O07 90.000 3.000 -OL3 O15 CO4 O05 180.000 3.000 -OL3 N07 CO4 O05 90.000 3.000 -OL3 O12 CO4 O05 90.000 3.000 -OL3 O15 CO4 O07 90.000 3.000 -OL3 N07 CO4 O07 90.000 3.000 -OL3 O12 CO4 O07 90.000 3.000 -OL3 CO4 O15 HO15 120.000 3.000 -OL3 CO4 N07 C40 128.039 3.000 -OL3 CO4 N07 C44 111.890 3.000 -OL3 C40 N07 C44 119.880 3.000 -OL3 N07 C40 H26 118.324 3.000 -OL3 N07 C40 C41 123.369 3.000 -OL3 H26 C40 C41 118.307 3.000 -OL3 C40 C41 H25 120.324 3.000 -OL3 C40 C41 C42 119.368 3.000 -OL3 H25 C41 C42 120.309 3.000 -OL3 C41 C42 H24 119.765 3.000 -OL3 C41 C42 C43 120.475 3.000 -OL3 H24 C42 C43 119.760 3.000 -OL3 C42 C43 H23 119.397 3.000 -OL3 C42 C43 C44 121.207 3.000 -OL3 H23 C43 C44 119.396 3.000 -OL3 C43 C44 H22 122.221 3.000 -OL3 C43 C44 N07 115.498 3.000 -OL3 H22 C44 N07 122.280 3.000 -OL3 CO4 O12 CO2 86.020 3.000 -OL3 CO4 O12 CO3 97.310 3.000 -OL3 CO2 O12 CO3 92.306 3.000 -OL3 O12 CO2 O14 90.000 3.000 -OL3 O12 CO2 O05 90.000 3.000 -OL3 O12 CO2 O09 180.000 3.000 -OL3 O12 CO2 N05 90.000 3.000 -OL3 O12 CO2 O06 90.000 3.000 -OL3 O14 CO2 O05 90.000 3.000 -OL3 O14 CO2 O09 90.000 3.000 -OL3 O05 CO2 O09 90.000 3.000 -OL3 O14 CO2 N05 90.000 3.000 -OL3 O05 CO2 N05 180.000 3.000 -OL3 O09 CO2 N05 90.000 3.000 -OL3 O14 CO2 O06 180.000 3.000 -OL3 O05 CO2 O06 90.000 3.000 -OL3 O09 CO2 O06 90.000 3.000 -OL3 N05 CO2 O06 90.000 3.000 -OL3 CO2 O14 C04 117.299 3.000 -OL3 CO2 O05 CO4 84.891 3.000 -OL3 CO2 O05 CO1 89.349 3.000 -OL3 CO4 O05 CO1 97.224 3.000 -OL3 CO2 O09 HO09 120.000 3.000 -OL3 CO2 N05 C24 122.531 3.000 -OL3 CO2 N05 C32 119.631 3.000 -OL3 C24 N05 C32 117.781 3.000 -OL3 N05 C24 H48 119.357 3.000 -OL3 N05 C24 C25 121.266 3.000 -OL3 H48 C24 C25 119.377 3.000 -OL3 C24 C25 H47 119.710 3.000 -OL3 C24 C25 C26 120.568 3.000 -OL3 H47 C25 C26 119.721 3.000 -OL3 C25 C26 H46 120.830 3.000 -OL3 C25 C26 C33 118.382 3.000 -OL3 H46 C26 C33 120.788 3.000 -OL3 C26 C33 H45 121.084 3.000 -OL3 C26 C33 C32 117.887 3.000 -OL3 H45 C33 C32 121.029 3.000 -OL3 C33 C32 H44 117.967 3.000 -OL3 C33 C32 N05 124.079 3.000 -OL3 H44 C32 N05 117.955 3.000 -OL3 CO2 O06 CO3 93.703 3.000 -OL3 CO2 O06 CO1 88.763 3.000 -OL3 CO3 O06 CO1 92.939 3.000 -OL3 O06 CO3 N06 90.000 3.000 -OL3 O06 CO3 O07 90.000 3.000 -OL3 O06 CO3 O12 90.000 3.000 -OL3 O06 CO3 O11 90.000 3.000 -OL3 N06 CO3 O07 180.000 3.000 -OL3 O12 CO3 O11 180.000 3.000 -OL3 N06 CO3 O12 120.000 3.000 -OL3 O07 CO3 O12 60.000 3.000 -OL3 N06 CO3 O11 60.000 3.000 -OL3 O07 CO3 O11 120.000 3.000 -OL3 CO3 N06 C28 114.775 3.000 -OL3 CO3 N06 C34 124.200 3.000 -OL3 C28 N06 C34 121.022 3.000 -OL3 N06 C28 H36 120.854 3.000 -OL3 N06 C28 C29 118.298 3.000 -OL3 H36 C28 C29 120.848 3.000 -OL3 C28 C29 H35 121.469 3.000 -OL3 C28 C29 C30 117.038 3.000 -OL3 H35 C29 C30 121.493 3.000 -OL3 C29 C30 H34 119.394 3.000 -OL3 C29 C30 C35 121.252 3.000 -OL3 H34 C30 C35 119.353 3.000 -OL3 C30 C35 H33 118.941 3.000 -OL3 C30 C35 C34 122.129 3.000 -OL3 H33 C35 C34 118.930 3.000 -OL3 C35 C34 H32 119.892 3.000 -OL3 C35 C34 N06 120.255 3.000 -OL3 H32 C34 N06 119.853 3.000 -OL3 CO3 O07 CO4 94.925 3.000 -OL3 CO3 O07 CO1 85.739 3.000 -OL3 CO4 O07 CO1 94.076 3.000 -OL3 O06 CO1 O08 90.000 3.000 -OL3 O06 CO1 O10 90.000 3.000 -OL3 O06 CO1 N04 180.000 3.000 -OL3 O06 CO1 O05 90.000 3.000 -OL3 O06 CO1 O07 90.000 3.000 -OL3 O08 CO1 O10 90.000 3.000 -OL3 O08 CO1 N04 90.000 3.000 -OL3 O10 CO1 N04 90.000 3.000 -OL3 O05 CO1 O07 90.000 3.000 -OL3 O08 CO1 O05 90.000 3.000 -OL3 O10 CO1 O05 180.000 3.000 -OL3 N04 CO1 O05 90.000 3.000 -OL3 O08 CO1 O07 180.000 3.000 -OL3 O10 CO1 O07 90.000 3.000 -OL3 N04 CO1 O07 90.000 3.000 -OL3 CO1 O08 HO08 120.000 3.000 -OL3 CO1 O10 C16 124.401 3.000 -OL3 O10 C16 H37 90.744 3.000 -OL3 O10 C16 C17 117.102 3.000 -OL3 O10 C16 O11 119.295 3.000 -OL3 H37 C16 C17 90.668 3.000 -OL3 H37 C16 O11 90.714 3.000 -OL3 C17 C16 O11 123.558 3.000 -OL3 C16 C17 H40 109.447 3.000 -OL3 C16 C17 H39 109.492 3.000 -OL3 C16 C17 H38 109.513 3.000 -OL3 H40 C17 H39 109.483 3.000 -OL3 H40 C17 H38 109.442 3.000 -OL3 H39 C17 H38 109.450 3.000 -OL3 C16 O11 CO3 124.460 3.000 -OL3 CO1 N04 C18 118.933 3.000 -OL3 CO1 N04 C22 120.362 3.000 -OL3 C18 N04 C22 120.622 3.000 -OL3 N04 C18 H31 118.737 3.000 -OL3 N04 C18 C19 122.558 3.000 -OL3 H31 C18 C19 118.705 3.000 -OL3 C18 C19 H30 120.216 3.000 -OL3 C18 C19 C20 119.590 3.000 -OL3 H30 C19 C20 120.195 3.000 -OL3 C19 C20 H29 119.041 3.000 -OL3 C19 C20 C21 121.902 3.000 -OL3 H29 C20 C21 119.058 3.000 -OL3 C20 C21 H28 120.846 3.000 -OL3 C20 C21 C22 118.328 3.000 -OL3 H28 C21 C22 120.826 3.000 -OL3 C21 C22 H27 121.577 3.000 -OL3 C21 C22 N04 116.883 3.000 -OL3 H27 C22 N04 121.540 3.000 +OL3 CO2 O14 C04 109.47 5.0 +OL3 CO2 O05 CO4 109.47 5.0 +OL3 CO2 O05 CO1 109.47 5.0 +OL3 CO2 O12 CO4 109.47 5.0 +OL3 CO2 O12 CO3 109.47 5.0 +OL3 CO2 O06 CO1 109.47 5.0 +OL3 CO2 O06 CO3 109.47 5.0 +OL3 CO2 N05 C32 121.5285 5.0 +OL3 CO2 N05 C24 121.5285 5.0 +OL3 CO4 O03 C04 109.47 5.0 +OL3 CO4 O05 CO1 109.47 5.0 +OL3 CO4 O07 CO1 109.47 5.0 +OL3 CO4 O07 CO3 109.47 5.0 +OL3 CO4 N07 C44 121.5285 5.0 +OL3 CO4 N07 C40 121.5285 5.0 +OL3 CO4 O12 CO3 109.47 5.0 +OL3 CO1 O07 CO3 109.47 5.0 +OL3 CO1 O10 C16 109.47 5.0 +OL3 CO1 O06 CO3 109.47 5.0 +OL3 CO1 N04 C22 121.5285 5.0 +OL3 CO1 N04 C18 121.5285 5.0 +OL3 CO3 O11 C16 109.47 5.0 +OL3 CO3 N06 C34 121.5285 5.0 +OL3 CO3 N06 C28 121.5285 5.0 +OL3 O04 C13 N03 125.896 1.55 +OL3 O04 C13 N02 125.896 1.55 +OL3 N03 C13 N02 108.208 1.50 +OL3 C13 N03 C11 113.758 1.58 +OL3 C13 N03 H1 121.984 3.00 +OL3 C11 N03 H1 124.258 3.00 +OL3 N03 C11 C10 114.000 3.00 +OL3 N03 C11 C12 102.833 1.50 +OL3 N03 C11 H2 110.185 1.50 +OL3 C10 C11 C12 108.476 3.00 +OL3 C10 C11 H2 110.608 1.50 +OL3 C12 C11 H2 110.728 1.50 +OL3 C11 C10 S01 106.405 3.00 +OL3 C11 C10 H3 110.391 1.50 +OL3 C11 C10 H4 110.391 1.50 +OL3 S01 C10 H3 110.460 1.50 +OL3 S01 C10 H4 110.460 1.50 +OL3 H3 C10 H4 108.555 1.50 +OL3 C10 S01 C09 89.912 3.00 +OL3 C13 N02 C12 113.758 1.58 +OL3 C13 N02 H5 121.984 3.00 +OL3 C12 N02 H5 124.258 3.00 +OL3 C11 C12 N02 102.833 1.50 +OL3 C11 C12 C09 108.461 1.50 +OL3 C11 C12 H6 110.728 1.50 +OL3 N02 C12 C09 114.000 3.00 +OL3 N02 C12 H6 110.185 1.50 +OL3 C09 C12 H6 110.742 1.50 +OL3 S01 C09 C12 104.439 3.00 +OL3 S01 C09 C08 112.468 3.00 +OL3 S01 C09 H7 107.905 1.50 +OL3 C12 C09 C08 115.638 3.00 +OL3 C12 C09 H7 108.008 1.50 +OL3 C08 C09 H7 107.958 1.50 +OL3 C09 C08 C07 114.367 3.00 +OL3 C09 C08 H8 108.636 1.50 +OL3 C09 C08 H9 108.636 1.50 +OL3 C07 C08 H8 108.645 1.50 +OL3 C07 C08 H9 108.645 1.50 +OL3 H8 C08 H9 107.591 1.50 +OL3 C08 C07 C06 112.579 3.00 +OL3 C08 C07 H10 109.093 1.50 +OL3 C08 C07 H11 109.093 1.50 +OL3 C06 C07 H10 108.661 1.50 +OL3 C06 C07 H11 108.661 1.50 +OL3 H10 C07 H11 107.572 1.94 +OL3 C07 C06 C05 113.986 3.00 +OL3 C07 C06 H12 108.606 1.80 +OL3 C07 C06 H13 108.606 1.80 +OL3 C05 C06 H12 108.843 1.50 +OL3 C05 C06 H13 108.843 1.50 +OL3 H12 C06 H13 107.566 1.82 +OL3 C06 C05 C01 112.779 1.69 +OL3 C06 C05 H14 108.951 1.50 +OL3 C06 C05 H15 108.951 1.50 +OL3 C01 C05 H14 108.933 1.50 +OL3 C01 C05 H15 108.933 1.50 +OL3 H14 C05 H15 107.827 1.56 +OL3 C05 C01 O01 121.605 1.50 +OL3 C05 C01 N01 116.724 2.00 +OL3 O01 C01 N01 121.672 1.50 +OL3 C01 N01 C02 124.354 3.00 +OL3 C01 N01 H16 117.506 3.00 +OL3 C02 N01 H16 118.140 3.00 +OL3 N01 C02 C37 112.200 2.75 +OL3 N01 C02 H17 108.989 1.50 +OL3 N01 C02 H18 108.989 1.50 +OL3 C37 C02 H17 109.155 1.50 +OL3 C37 C02 H18 109.155 1.50 +OL3 H17 C02 H18 107.932 1.94 +OL3 C02 C37 C04 113.014 3.00 +OL3 C02 C37 H19 108.801 1.50 +OL3 C02 C37 H20 108.801 1.50 +OL3 C04 C37 H19 108.779 1.50 +OL3 C04 C37 H20 108.779 1.50 +OL3 H19 C37 H20 107.693 2.03 +OL3 C37 C04 O14 108.583 3.00 +OL3 C37 C04 O03 108.583 3.00 +OL3 C37 C04 H21 109.541 1.50 +OL3 O14 C04 O03 107.236 3.00 +OL3 O14 C04 H21 109.287 3.00 +OL3 O03 C04 H21 109.287 3.00 +OL3 C44 N07 C40 116.943 2.24 +OL3 N07 C44 C43 123.214 2.84 +OL3 N07 C44 H22 118.179 1.50 +OL3 C43 C44 H22 118.607 1.50 +OL3 C44 C43 C42 118.687 1.50 +OL3 C44 C43 H23 120.589 1.50 +OL3 C42 C43 H23 120.724 1.50 +OL3 C43 C42 C41 119.256 3.00 +OL3 C43 C42 H24 120.372 1.50 +OL3 C41 C42 H24 120.372 1.50 +OL3 C42 C41 C40 118.687 1.50 +OL3 C42 C41 H25 120.724 1.50 +OL3 C40 C41 H25 120.589 1.50 +OL3 N07 C40 C41 123.214 2.84 +OL3 N07 C40 H26 118.179 1.50 +OL3 C41 C40 H26 118.607 1.50 +OL3 C22 N04 C18 116.943 2.24 +OL3 N04 C22 C21 123.214 2.84 +OL3 N04 C22 H27 118.179 1.50 +OL3 C21 C22 H27 118.607 1.50 +OL3 C22 C21 C20 118.687 1.50 +OL3 C22 C21 H28 120.589 1.50 +OL3 C20 C21 H28 120.724 1.50 +OL3 C21 C20 C19 119.256 3.00 +OL3 C21 C20 H29 120.372 1.50 +OL3 C19 C20 H29 120.372 1.50 +OL3 C20 C19 C18 118.687 1.50 +OL3 C20 C19 H30 120.724 1.50 +OL3 C18 C19 H30 120.589 1.50 +OL3 N04 C18 C19 123.214 2.84 +OL3 N04 C18 H31 118.179 1.50 +OL3 C19 C18 H31 118.607 1.50 +OL3 C34 N06 C28 116.943 2.24 +OL3 N06 C34 C35 123.214 2.84 +OL3 N06 C34 H32 118.179 1.50 +OL3 C35 C34 H32 118.607 1.50 +OL3 C34 C35 C30 118.687 1.50 +OL3 C34 C35 H33 120.589 1.50 +OL3 C30 C35 H33 120.724 1.50 +OL3 C35 C30 C29 119.256 3.00 +OL3 C35 C30 H34 120.372 1.50 +OL3 C29 C30 H34 120.372 1.50 +OL3 C30 C29 C28 118.687 1.50 +OL3 C30 C29 H35 120.724 1.50 +OL3 C28 C29 H35 120.589 1.50 +OL3 N06 C28 C29 123.214 2.84 +OL3 N06 C28 H36 118.179 1.50 +OL3 C29 C28 H36 118.607 1.50 +OL3 O11 C16 C17 113.213 3.00 +OL3 O11 C16 O10 107.236 3.00 +OL3 O11 C16 H37 109.287 3.00 +OL3 C17 C16 O10 113.213 3.00 +OL3 C17 C16 H37 109.125 3.00 +OL3 O10 C16 H37 109.287 3.00 +OL3 C16 C17 H38 109.125 3.00 +OL3 C16 C17 H39 109.125 3.00 +OL3 C16 C17 H40 109.125 3.00 +OL3 H38 C17 H39 109.512 1.50 +OL3 H38 C17 H40 109.512 1.50 +OL3 H39 C17 H40 109.512 1.50 +OL3 C32 N05 C24 116.943 2.24 +OL3 N05 C32 C33 123.214 2.84 +OL3 N05 C32 H44 118.179 1.50 +OL3 C33 C32 H44 118.607 1.50 +OL3 C32 C33 C26 118.687 1.50 +OL3 C32 C33 H45 120.589 1.50 +OL3 C26 C33 H45 120.724 1.50 +OL3 C33 C26 C25 119.256 3.00 +OL3 C33 C26 H46 120.372 1.50 +OL3 C25 C26 H46 120.372 1.50 +OL3 C26 C25 C24 118.687 1.50 +OL3 C26 C25 H47 120.724 1.50 +OL3 C24 C25 H47 120.589 1.50 +OL3 N05 C24 C25 123.214 2.84 +OL3 N05 C24 H48 118.179 1.50 +OL3 C25 C24 H48 118.607 1.50 +OL3 O05 CO1 O07 90.03 7.61 +OL3 O05 CO1 O06 89.04 8.39 +OL3 O05 CO1 O08 90.03 7.61 +OL3 O05 CO1 N04 91.09 7.65 +OL3 O05 CO1 O10 170.62 9.34 +OL3 O07 CO1 O06 89.04 8.39 +OL3 O07 CO1 O08 170.62 9.34 +OL3 O07 CO1 N04 91.09 7.65 +OL3 O07 CO1 O10 90.03 7.61 +OL3 O06 CO1 O08 89.04 8.39 +OL3 O06 CO1 N04 174.98 11.91 +OL3 O06 CO1 O10 89.04 8.39 +OL3 O08 CO1 N04 91.09 7.65 +OL3 O08 CO1 O10 90.03 7.61 +OL3 N04 CO1 O10 91.09 7.65 +OL3 O09 CO2 O14 90.03 7.61 +OL3 O09 CO2 N05 91.09 7.65 +OL3 O09 CO2 O05 89.04 8.39 +OL3 O09 CO2 O12 170.62 9.34 +OL3 O09 CO2 O06 90.03 7.61 +OL3 O14 CO2 N05 91.09 7.65 +OL3 O14 CO2 O05 89.04 8.39 +OL3 O14 CO2 O12 90.03 7.61 +OL3 O14 CO2 O06 170.62 9.34 +OL3 N05 CO2 O05 174.98 11.91 +OL3 N05 CO2 O12 91.09 7.65 +OL3 N05 CO2 O06 91.09 7.65 +OL3 O05 CO2 O12 89.04 8.39 +OL3 O05 CO2 O06 89.04 8.39 +OL3 O12 CO2 O06 90.03 7.61 +OL3 N06 CO3 O11 89.57 6.5 +OL3 N06 CO3 O07 162.54 12.51 +OL3 N06 CO3 O12 89.57 6.5 +OL3 N06 CO3 O06 100.78 8.22 +OL3 O11 CO3 O07 88.9 5.26 +OL3 O11 CO3 O12 162.18 6.81 +OL3 O11 CO3 O06 97.5 6.95 +OL3 O07 CO3 O12 88.9 5.26 +OL3 O07 CO3 O06 95.43 8.07 +OL3 O12 CO3 O06 97.5 6.95 +OL3 O03 CO4 O05 90.03 7.61 +OL3 O03 CO4 O07 170.62 9.34 +OL3 O03 CO4 O12 89.04 8.39 +OL3 O03 CO4 O15 90.03 7.61 +OL3 O03 CO4 N07 91.09 7.65 +OL3 O05 CO4 O07 90.03 7.61 +OL3 O05 CO4 O12 89.04 8.39 +OL3 O05 CO4 O15 170.62 9.34 +OL3 O05 CO4 N07 91.09 7.65 +OL3 O07 CO4 O12 89.04 8.39 +OL3 O07 CO4 O15 90.03 7.61 +OL3 O07 CO4 N07 91.09 7.65 +OL3 O12 CO4 O15 89.04 8.39 +OL3 O12 CO4 N07 174.98 11.91 +OL3 O15 CO4 N07 91.09 7.65 loop_ _chem_comp_tor.comp_id @@ -644,76 +743,49 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -OL3 var_1 O01 C01 C05 C06 -44.445 20.000 3 -OL3 var_2 C01 C05 C06 C07 -65.912 20.000 3 -OL3 var_3 C05 C06 C07 C08 178.058 20.000 3 -OL3 var_4 C06 C07 C08 C09 174.514 20.000 3 -OL3 var_5 C07 C08 C09 C12 164.272 20.000 3 -OL3 var_6 C08 C09 S01 C10 -171.465 20.000 3 -OL3 var_7 C09 S01 C10 C11 41.292 20.000 3 -OL3 var_8 C08 C09 C12 N02 51.886 20.000 3 -OL3 var_9 C09 C12 C11 N03 -117.475 20.000 3 -OL3 var_10 C12 C11 C10 S01 -28.681 20.000 3 -OL3 var_11 C12 C11 N03 C13 1.010 20.000 3 -OL3 var_12 C09 C12 N02 C13 113.850 20.000 3 -OL3 var_13 C12 N02 C13 O04 178.417 20.000 2 -OL3 var_14 N02 C13 N03 C11 -2.970 20.000 2 -OL3 var_15 O01 C01 N01 C02 6.817 20.000 2 -OL3 var_16 C01 N01 C02 C37 -98.723 20.000 3 -OL3 var_17 N01 C02 C37 C04 165.081 20.000 3 -OL3 var_18 C02 C37 C04 O03 9.069 20.000 3 -OL3 var_19 C37 C04 O14 CO2 178.987 20.000 3 -OL3 var_20 C37 C04 O03 CO4 -179.503 20.000 3 -OL3 var_21 C04 O03 CO4 O12 0.000 20.000 3 -OL3 var_22 CO1 O05 CO4 O07 0.000 20.000 3 -OL3 var_23 CO3 O07 CO4 O12 0.000 20.000 3 -OL3 var_24 HO15 O15 CO4 O03 0.000 20.000 3 -OL3 var_25 C40 N07 CO4 O03 0.000 20.000 3 -OL3 CONST_1 CO4 N07 C44 C43 -179.717 0.000 0 -OL3 CONST_2 CO4 N07 C40 C41 179.274 0.000 0 -OL3 CONST_3 N07 C40 C41 C42 -1.087 0.000 0 -OL3 CONST_4 C40 C41 C42 C43 -2.480 0.000 0 -OL3 CONST_5 C41 C42 C43 C44 2.550 0.000 0 -OL3 CONST_6 C42 C43 C44 N07 0.975 0.000 0 -OL3 var_26 CO2 O12 CO4 O03 0.000 20.000 3 -OL3 var_27 CO2 O12 CO3 O06 0.000 20.000 3 -OL3 var_28 CO4 O12 CO2 O14 0.000 20.000 3 -OL3 var_29 C04 O14 CO2 O12 0.000 20.000 3 -OL3 var_30 CO1 O05 CO2 O12 0.000 20.000 3 -OL3 var_31 CO2 O05 CO1 O06 0.000 20.000 3 -OL3 var_32 HO09 O09 CO2 O14 0.000 20.000 3 -OL3 var_33 C24 N05 CO2 O12 0.000 20.000 3 -OL3 CONST_7 CO2 N05 C32 C33 -179.515 0.000 0 -OL3 CONST_8 CO2 N05 C24 C25 179.096 0.000 0 -OL3 CONST_9 N05 C24 C25 C26 -1.141 0.000 0 -OL3 CONST_10 C24 C25 C26 C33 0.615 0.000 0 -OL3 CONST_11 C25 C26 C33 C32 -0.853 0.000 0 -OL3 CONST_12 C26 C33 C32 N05 1.703 0.000 0 -OL3 var_34 CO3 O06 CO2 O12 0.000 20.000 3 -OL3 var_35 CO2 O06 CO3 O12 0.000 20.000 3 -OL3 var_36 C16 O11 CO3 O07 0.000 20.000 3 -OL3 var_37 C28 N06 CO3 O06 0.000 20.000 3 -OL3 CONST_13 CO3 N06 C34 C35 179.682 0.000 0 -OL3 CONST_14 CO3 N06 C28 O06 -1.521 0.000 0 -OL3 CONST_15 N06 C28 C29 C30 -0.069 0.000 0 -OL3 CONST_16 C28 C29 C30 C35 0.112 0.000 0 -OL3 CONST_17 C29 C30 C35 C34 -0.569 0.000 0 -OL3 CONST_18 C30 C35 C34 N06 0.965 0.000 0 -OL3 var_38 CO1 O07 CO3 O11 0.000 20.000 3 -OL3 var_39 CO4 O07 CO1 O05 0.000 20.000 3 -OL3 var_40 CO2 O06 CO1 O05 0.000 20.000 3 -OL3 var_41 HO08 O08 CO1 O06 0.000 20.000 3 -OL3 var_42 C16 O10 CO1 O07 0.000 20.000 3 -OL3 var_43 CO1 O10 C16 O11 5.960 20.000 3 -OL3 var_44 O10 C16 C17 H38 2.459 20.000 3 -OL3 var_45 O10 C16 O11 CO3 -9.645 20.000 3 -OL3 var_46 C18 N04 CO1 O08 0.000 20.000 3 -OL3 CONST_19 CO1 N04 C22 C21 -178.614 0.000 0 -OL3 CONST_20 CO1 N04 C18 C19 -179.311 0.000 0 -OL3 CONST_21 N04 C18 C19 C20 -4.038 0.000 0 -OL3 CONST_22 C18 C19 C20 C21 2.219 0.000 0 -OL3 CONST_23 C19 C20 C21 C22 -0.363 0.000 0 -OL3 CONST_24 C20 C21 C22 N04 0.261 0.000 0 +OL3 sp3_sp3_1 C05 C06 C07 C08 180.000 10.0 3 +OL3 sp3_sp3_2 C01 C05 C06 C07 180.000 10.0 3 +OL3 sp2_sp3_1 O01 C01 C05 C06 120.000 20.0 6 +OL3 sp2_sp2_1 C05 C01 N01 C02 180.000 5.0 2 +OL3 sp2_sp3_2 C01 N01 C02 C37 120.000 20.0 6 +OL3 sp3_sp3_3 N01 C02 C37 C04 180.000 10.0 3 +OL3 sp3_sp3_4 O14 C04 C37 C02 60.000 10.0 3 +OL3 sp2_sp2_2 O04 C13 N03 C11 180.000 5.0 1 +OL3 sp2_sp2_3 O04 C13 N02 C12 180.000 5.0 1 +OL3 const_0 C43 C44 N07 C40 0.000 0.0 1 +OL3 const_1 C41 C40 N07 C44 0.000 0.0 1 +OL3 const_2 C42 C43 C44 N07 0.000 0.0 1 +OL3 const_3 C41 C42 C43 C44 0.000 0.0 1 +OL3 const_4 C40 C41 C42 C43 0.000 0.0 1 +OL3 const_5 N07 C40 C41 C42 0.000 0.0 1 +OL3 const_6 C21 C22 N04 C18 0.000 0.0 1 +OL3 const_7 C19 C18 N04 C22 0.000 0.0 1 +OL3 sp2_sp3_3 C13 N03 C11 C10 120.000 20.0 6 +OL3 const_8 C20 C21 C22 N04 0.000 0.0 1 +OL3 const_9 C19 C20 C21 C22 0.000 0.0 1 +OL3 const_10 C18 C19 C20 C21 0.000 0.0 1 +OL3 const_11 N04 C18 C19 C20 0.000 0.0 1 +OL3 const_12 C35 C34 N06 C28 0.000 0.0 1 +OL3 const_13 C29 C28 N06 C34 0.000 0.0 1 +OL3 const_14 N06 C34 C35 C30 0.000 0.0 1 +OL3 const_15 C29 C30 C35 C34 0.000 0.0 1 +OL3 const_16 C28 C29 C30 C35 0.000 0.0 1 +OL3 sp3_sp3_5 S01 C10 C11 N03 180.000 10.0 3 +OL3 sp3_sp3_6 N03 C11 C12 N02 60.000 10.0 3 +OL3 const_17 N06 C28 C29 C30 0.000 0.0 1 +OL3 sp3_sp3_7 O11 C16 C17 H38 60.000 10.0 3 +OL3 sp3_sp3_8 C11 C10 S01 C09 -60.000 10.0 3 +OL3 const_18 C33 C32 N05 C24 0.000 0.0 1 +OL3 const_19 C25 C24 N05 C32 0.000 0.0 1 +OL3 const_20 N05 C32 C33 C26 0.000 0.0 1 +OL3 const_21 C25 C26 C33 C32 0.000 0.0 1 +OL3 const_22 C24 C25 C26 C33 0.000 0.0 1 +OL3 const_23 N05 C24 C25 C26 0.000 0.0 1 +OL3 sp3_sp3_9 C08 C09 S01 C10 -60.000 10.0 3 +OL3 sp2_sp3_4 C13 N02 C12 C11 0.000 20.0 6 +OL3 sp3_sp3_10 C08 C09 C12 C11 180.000 10.0 3 +OL3 sp3_sp3_11 C07 C08 C09 S01 180.000 10.0 3 +OL3 sp3_sp3_12 C06 C07 C08 C09 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -723,98 +795,145 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -OL3 chir_01 C11 N03 C10 C12 negativ . . . . . -OL3 chir_02 C12 C11 N02 C09 positiv . . . . . -OL3 chir_03 C09 S01 C12 C08 positiv . . . . . -OL3 chir_04 C04 C37 O14 O03 negativ . . . . . -OL3 chir_05 O05 CO4 CO1 CO2 positiv . . . . . -OL3 chir_06 O07 CO4 CO1 CO3 negativ . . . . . -OL3 chir_07 O12 CO4 CO3 CO2 negativ . . . . . -OL3 chir_08 C16 O11 C17 O10 negativ . . . . . -OL3 chir_09 O06 CO1 CO3 CO2 positiv . . . . . -OL3 chir_10 CO4 O03 O07 O15 cross4 O12 O05 N07 . . -OL3 chir_11 CO1 O06 N04 O08 cross4 O05 O07 O10 . . -OL3 chir_12 CO3 O06 . N06 cross6 O11 . O07 O12 . -OL3 chir_13 CO2 O12 O09 O14 cross4 O05 O06 N05 . . +OL3 chir_1 C11 N03 C10 C12 negative +OL3 chir_2 C12 N02 C09 C11 positive +OL3 chir_3 C09 S01 C12 C08 positive +OL3 chir_4 C04 O14 O03 C37 both +OL3 chir_5 C16 O11 O10 C17 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -OL3 plan-1 C13 0.020 -OL3 plan-1 O04 0.020 -OL3 plan-1 N03 0.020 -OL3 plan-1 N02 0.020 -OL3 plan-1 H1 0.020 -OL3 plan-1 H5 0.020 -OL3 plan-2 N03 0.020 -OL3 plan-2 C13 0.020 -OL3 plan-2 C11 0.020 -OL3 plan-2 H1 0.020 -OL3 plan-3 N02 0.020 -OL3 plan-3 C13 0.020 -OL3 plan-3 C12 0.020 -OL3 plan-3 H5 0.020 -OL3 plan-4 C01 0.020 -OL3 plan-4 C05 0.020 -OL3 plan-4 O01 0.020 -OL3 plan-4 N01 0.020 -OL3 plan-4 H16 0.020 -OL3 plan-5 N01 0.020 -OL3 plan-5 C01 0.020 -OL3 plan-5 C02 0.020 -OL3 plan-5 H16 0.020 -OL3 plan-6 N07 0.020 -OL3 plan-6 CO4 0.020 -OL3 plan-6 C44 0.020 -OL3 plan-6 C40 0.020 -OL3 plan-6 C43 0.020 -OL3 plan-6 C42 0.020 -OL3 plan-6 C41 0.020 -OL3 plan-6 H22 0.020 -OL3 plan-6 H23 0.020 -OL3 plan-6 H24 0.020 -OL3 plan-6 H25 0.020 -OL3 plan-6 H26 0.020 -OL3 plan-7 N04 0.020 -OL3 plan-7 CO1 0.020 -OL3 plan-7 C22 0.020 -OL3 plan-7 C18 0.020 -OL3 plan-7 C21 0.020 -OL3 plan-7 C20 0.020 -OL3 plan-7 C19 0.020 -OL3 plan-7 H27 0.020 -OL3 plan-7 H28 0.020 -OL3 plan-7 H29 0.020 -OL3 plan-7 H30 0.020 -OL3 plan-7 H31 0.020 -OL3 plan-8 N06 0.020 -OL3 plan-8 CO3 0.020 -OL3 plan-8 C34 0.020 -OL3 plan-8 C28 0.020 -OL3 plan-8 C35 0.020 -OL3 plan-8 C30 0.020 -OL3 plan-8 C29 0.020 -OL3 plan-8 H32 0.020 -OL3 plan-8 H33 0.020 -OL3 plan-8 H34 0.020 -OL3 plan-8 H35 0.020 -OL3 plan-8 H36 0.020 -OL3 plan-9 N05 0.020 -OL3 plan-9 CO2 0.020 -OL3 plan-9 C32 0.020 -OL3 plan-9 C24 0.020 -OL3 plan-9 C33 0.020 -OL3 plan-9 C26 0.020 -OL3 plan-9 C25 0.020 -OL3 plan-9 H44 0.020 -OL3 plan-9 H45 0.020 -OL3 plan-9 H46 0.020 -OL3 plan-9 H47 0.020 -OL3 plan-9 H48 0.020 +OL3 plan-10 CO2 0.060 +OL3 plan-10 N05 0.060 +OL3 plan-10 C32 0.060 +OL3 plan-10 C24 0.060 +OL3 plan-11 CO4 0.060 +OL3 plan-11 N07 0.060 +OL3 plan-11 C44 0.060 +OL3 plan-11 C40 0.060 +OL3 plan-12 CO1 0.060 +OL3 plan-12 N04 0.060 +OL3 plan-12 C22 0.060 +OL3 plan-12 C18 0.060 +OL3 plan-13 CO3 0.060 +OL3 plan-13 N06 0.060 +OL3 plan-13 C34 0.060 +OL3 plan-13 C28 0.060 +OL3 plan-1 C40 0.020 +OL3 plan-1 C41 0.020 +OL3 plan-1 C42 0.020 +OL3 plan-1 C43 0.020 +OL3 plan-1 C44 0.020 +OL3 plan-1 H22 0.020 +OL3 plan-1 H23 0.020 +OL3 plan-1 H24 0.020 +OL3 plan-1 H25 0.020 +OL3 plan-1 H26 0.020 +OL3 plan-1 N07 0.020 +OL3 plan-2 C18 0.020 +OL3 plan-2 C19 0.020 +OL3 plan-2 C20 0.020 +OL3 plan-2 C21 0.020 +OL3 plan-2 C22 0.020 +OL3 plan-2 H27 0.020 +OL3 plan-2 H28 0.020 +OL3 plan-2 H29 0.020 +OL3 plan-2 H30 0.020 +OL3 plan-2 H31 0.020 +OL3 plan-2 N04 0.020 +OL3 plan-3 C28 0.020 +OL3 plan-3 C29 0.020 +OL3 plan-3 C30 0.020 +OL3 plan-3 C34 0.020 +OL3 plan-3 C35 0.020 +OL3 plan-3 H32 0.020 +OL3 plan-3 H33 0.020 +OL3 plan-3 H34 0.020 +OL3 plan-3 H35 0.020 +OL3 plan-3 H36 0.020 +OL3 plan-3 N06 0.020 +OL3 plan-4 C24 0.020 +OL3 plan-4 C25 0.020 +OL3 plan-4 C26 0.020 +OL3 plan-4 C32 0.020 +OL3 plan-4 C33 0.020 +OL3 plan-4 H44 0.020 +OL3 plan-4 H45 0.020 +OL3 plan-4 H46 0.020 +OL3 plan-4 H47 0.020 +OL3 plan-4 H48 0.020 +OL3 plan-4 N05 0.020 +OL3 plan-5 C13 0.020 +OL3 plan-5 N02 0.020 +OL3 plan-5 N03 0.020 +OL3 plan-5 O04 0.020 +OL3 plan-6 C11 0.020 +OL3 plan-6 C13 0.020 +OL3 plan-6 H1 0.020 +OL3 plan-6 N03 0.020 +OL3 plan-7 C12 0.020 +OL3 plan-7 C13 0.020 +OL3 plan-7 H5 0.020 +OL3 plan-7 N02 0.020 +OL3 plan-8 C01 0.020 +OL3 plan-8 C05 0.020 +OL3 plan-8 N01 0.020 +OL3 plan-8 O01 0.020 +OL3 plan-9 C01 0.020 +OL3 plan-9 C02 0.020 +OL3 plan-9 H16 0.020 +OL3 plan-9 N01 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +OL3 ring-1 C13 NO +OL3 ring-1 N03 NO +OL3 ring-1 C11 NO +OL3 ring-1 N02 NO +OL3 ring-1 C12 NO +OL3 ring-2 N07 YES +OL3 ring-2 C44 YES +OL3 ring-2 C43 YES +OL3 ring-2 C42 YES +OL3 ring-2 C41 YES +OL3 ring-2 C40 YES +OL3 ring-3 N04 YES +OL3 ring-3 C22 YES +OL3 ring-3 C21 YES +OL3 ring-3 C20 YES +OL3 ring-3 C19 YES +OL3 ring-3 C18 YES +OL3 ring-4 N06 YES +OL3 ring-4 C34 YES +OL3 ring-4 C35 YES +OL3 ring-4 C30 YES +OL3 ring-4 C29 YES +OL3 ring-4 C28 YES +OL3 ring-5 C11 NO +OL3 ring-5 C10 NO +OL3 ring-5 S01 NO +OL3 ring-5 C12 NO +OL3 ring-5 C09 NO +OL3 ring-6 N05 YES +OL3 ring-6 C32 YES +OL3 ring-6 C33 YES +OL3 ring-6 C26 YES +OL3 ring-6 C25 YES +OL3 ring-6 C24 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OL3 acedrg 311 'dictionary generator' +OL3 'acedrg_database' 12 'data source' +OL3 rdkit 2019.09.1 'Chemoinformatics tool' +OL3 servalcat 0.4.93 'optimization tool' +OL3 metalCoord 0.1.63 'metal coordination analysis' diff --git a/o/OL4.cif b/o/OL4.cif new file mode 100644 index 000000000..65e264910 --- /dev/null +++ b/o/OL4.cif @@ -0,0 +1,684 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +OL4 OL4 N-biotin-C-Co4(mu3-O)4(Py)3(H2O)4-beta-alanine NON-POLYMER 83 47 . + +data_comp_OL4 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +OL4 CO2 CO2 CO CO 9.00 -3.795 -3.753 -19.153 +OL4 CO4 CO4 CO CO 9.00 -2.958 -2.384 -16.514 +OL4 CO1 CO1 CO CO 8.00 -0.737 -2.933 -18.667 +OL4 CO3 CO3 CO CO 8.00 -2.822 -0.692 -19.207 +OL4 O04 O04 O O 0 -14.560 0.967 -8.078 +OL4 C13 C13 C CR5 0 -13.362 0.790 -8.344 +OL4 N03 N03 N NH1 0 -12.339 0.865 -7.473 +OL4 C11 C11 C CH1 0 -11.053 0.583 -8.072 +OL4 C10 C10 C CH2 0 -10.393 -0.675 -7.508 +OL4 S01 S01 S S2 0 -11.027 -2.042 -8.470 +OL4 N02 N02 N NH1 0 -12.855 0.500 -9.556 +OL4 C12 C12 C CH1 0 -11.414 0.352 -9.564 +OL4 C09 C09 C CH1 0 -10.861 -1.055 -9.989 +OL4 C08 C08 C CH2 0 -11.488 -1.749 -11.203 +OL4 C07 C07 C CH2 0 -10.723 -2.948 -11.779 +OL4 C06 C06 C CH2 0 -11.308 -3.511 -13.084 +OL4 C05 C05 C CH2 0 -10.500 -4.613 -13.777 +OL4 C01 C01 C C 0 -9.191 -4.138 -14.377 +OL4 O01 O01 O O 0 -9.156 -3.131 -15.106 +OL4 N01 N01 N NH1 0 -8.081 -4.855 -14.118 +OL4 C02 C02 C CH2 0 -6.713 -4.536 -14.513 +OL4 C37 C37 C CH2 0 -6.416 -4.884 -15.968 +OL4 C04 C04 C CH1 0 -5.044 -4.488 -16.488 +OL4 O14 O14 O OC -1 -4.975 -4.897 -17.848 +OL4 O03 O03 O OC -1 -4.869 -3.078 -16.428 +OL4 O05 O05 O O -2 -2.278 -3.848 -17.729 +OL4 O07 O07 O O -2 -1.618 -1.395 -17.672 +OL4 N04 N04 N NRD6 1 0.710 -3.577 -17.281 +OL4 C22 C22 C CR16 0 1.360 -2.720 -16.489 +OL4 C21 C21 C CR16 0 2.327 -3.105 -15.603 +OL4 C20 C20 C CR16 0 2.648 -4.429 -15.517 +OL4 C19 C19 C CR16 0 1.998 -5.326 -16.314 +OL4 C18 C18 C CR16 0 1.042 -4.866 -17.176 +OL4 O12 O12 O O -2 -4.031 -1.941 -18.174 +OL4 N06 N06 N NRD6 1 -4.145 -0.213 -20.778 +OL4 C34 C34 C CR16 0 -3.986 -0.719 -22.004 +OL4 C35 C35 C CR16 0 -4.848 -0.470 -23.034 +OL4 C30 C30 C CR16 0 -5.925 0.336 -22.808 +OL4 C29 C29 C CR16 0 -6.111 0.869 -21.566 +OL4 C28 C28 C CR16 0 -5.206 0.575 -20.583 +OL4 O10 O10 O O -1 0.522 -1.736 -19.775 +OL4 O16 O16 O O -1 -3.170 1.014 -18.103 +OL4 O15 O15 O O -1 -3.477 -0.660 -15.598 +OL4 O06 O06 O O -2 -2.301 -2.525 -19.964 +OL4 O09 O09 O O -1 -3.120 -5.460 -20.133 +OL4 N05 N05 N NRD6 1 -5.486 -3.423 -20.422 +OL4 C32 C32 C CR16 0 -6.552 -2.744 -19.985 +OL4 C33 C33 C CR16 0 -7.696 -2.593 -20.718 +OL4 C26 C26 C CR16 0 -7.760 -3.158 -21.958 +OL4 C25 C25 C CR16 0 -6.686 -3.854 -22.430 +OL4 C24 C24 C CR16 0 -5.575 -3.963 -21.640 +OL4 H1 H1 H H 0 -12.458 1.063 -6.642 +OL4 H2 H2 H H 0 -10.455 1.362 -7.975 +OL4 H3 H3 H H 0 -10.623 -0.788 -6.552 +OL4 H4 H4 H H 0 -9.408 -0.618 -7.592 +OL4 H5 H5 H H 0 -13.361 0.428 -10.252 +OL4 H6 H6 H H 0 -11.013 1.058 -10.125 +OL4 H7 H7 H H 0 -9.883 -0.947 -10.176 +OL4 H8 H8 H H 0 -11.597 -1.083 -11.915 +OL4 H9 H9 H H 0 -12.386 -2.052 -10.950 +OL4 H10 H10 H H 0 -10.708 -3.667 -11.110 +OL4 H11 H11 H H 0 -9.791 -2.682 -11.942 +OL4 H12 H12 H H 0 -11.423 -2.768 -13.717 +OL4 H13 H13 H H 0 -12.204 -3.862 -12.888 +OL4 H14 H14 H H 0 -11.049 -4.999 -14.492 +OL4 H15 H15 H H 0 -10.320 -5.326 -13.127 +OL4 H16 H16 H H 0 -8.157 -5.606 -13.673 +OL4 H17 H17 H H 0 -6.095 -5.026 -13.933 +OL4 H18 H18 H H 0 -6.561 -3.578 -14.372 +OL4 H19 H19 H H 0 -7.097 -4.455 -16.534 +OL4 H20 H20 H H 0 -6.521 -5.856 -16.082 +OL4 H21 H21 H H 0 -4.353 -4.936 -15.969 +OL4 H22 H22 H H 0 1.140 -1.805 -16.548 +OL4 H23 H23 H H 0 2.764 -2.468 -15.062 +OL4 H24 H24 H H 0 3.310 -4.720 -14.914 +OL4 H25 H25 H H 0 2.204 -6.245 -16.271 +OL4 H26 H26 H H 0 0.595 -5.487 -17.726 +OL4 H27 H27 H H 0 -3.243 -1.276 -22.162 +OL4 H28 H28 H H 0 -4.701 -0.848 -23.885 +OL4 H29 H29 H H 0 -6.534 0.524 -23.502 +OL4 H30 H30 H H 0 -6.848 1.428 -21.387 +OL4 H31 H31 H H 0 -5.337 0.943 -19.726 +OL4 H36 H36 H H 0 -6.512 -2.354 -19.129 +OL4 H37 H37 H H 0 -8.427 -2.108 -20.372 +OL4 H38 H38 H H 0 -8.537 -3.067 -22.482 +OL4 H39 H39 H H 0 -6.708 -4.252 -23.284 +OL4 H40 H40 H H 0 -4.835 -4.445 -21.968 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +OL4 O04 O(C[5]N[5]2) +OL4 C13 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +OL4 N03 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +OL4 C11 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +OL4 C10 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +OL4 S01 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +OL4 N02 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +OL4 C12 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +OL4 C09 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +OL4 C08 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +OL4 C07 C(CC[5]HH)(CCHH)(H)2 +OL4 C06 C(CCHH)2(H)2 +OL4 C05 C(CCHH)(CNO)(H)2 +OL4 C01 C(CCHH)(NCH)(O) +OL4 O01 O(CCN) +OL4 N01 N(CCHH)(CCO)(H) +OL4 C02 C(CCHH)(NCH)(H)2 +OL4 C37 C(CHHN)(CHOO)(H)2 +OL4 C04 C(CCHH)(H)(O)2 +OL4 O14 O(CCHO) +OL4 O03 O(CCHO) +OL4 O05 O +OL4 O07 O +OL4 N04 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +OL4 C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +OL4 C21 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +OL4 C20 C[6a](C[6a]C[6a]H)2(H){1|N<2>,2|H<1>} +OL4 C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +OL4 C18 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +OL4 O12 O +OL4 N06 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +OL4 C34 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +OL4 C35 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +OL4 C30 C[6a](C[6a]C[6a]H)2(H){1|N<2>,2|H<1>} +OL4 C29 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +OL4 C28 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +OL4 O10 O +OL4 O16 O +OL4 O15 O +OL4 O06 O +OL4 O09 O +OL4 N05 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +OL4 C32 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +OL4 C33 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +OL4 C26 C[6a](C[6a]C[6a]H)2(H){1|N<2>,2|H<1>} +OL4 C25 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +OL4 C24 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +OL4 H1 H(N[5]C[5,5]C[5]) +OL4 H2 H(C[5,5]C[5,5]C[5]N[5]) +OL4 H3 H(C[5]C[5,5]S[5]H) +OL4 H4 H(C[5]C[5,5]S[5]H) +OL4 H5 H(N[5]C[5,5]C[5]) +OL4 H6 H(C[5,5]C[5,5]C[5]N[5]) +OL4 H7 H(C[5]C[5,5]S[5]C) +OL4 H8 H(CC[5]CH) +OL4 H9 H(CC[5]CH) +OL4 H10 H(CCCH) +OL4 H11 H(CCCH) +OL4 H12 H(CCCH) +OL4 H13 H(CCCH) +OL4 H14 H(CCCH) +OL4 H15 H(CCCH) +OL4 H16 H(NCC) +OL4 H17 H(CCHN) +OL4 H18 H(CCHN) +OL4 H19 H(CCCH) +OL4 H20 H(CCCH) +OL4 H21 H(CCOO) +OL4 H22 H(C[6a]C[6a]N[6a]) +OL4 H23 H(C[6a]C[6a]2) +OL4 H24 H(C[6a]C[6a]2) +OL4 H25 H(C[6a]C[6a]2) +OL4 H26 H(C[6a]C[6a]N[6a]) +OL4 H27 H(C[6a]C[6a]N[6a]) +OL4 H28 H(C[6a]C[6a]2) +OL4 H29 H(C[6a]C[6a]2) +OL4 H30 H(C[6a]C[6a]2) +OL4 H31 H(C[6a]C[6a]N[6a]) +OL4 H36 H(C[6a]C[6a]N[6a]) +OL4 H37 H(C[6a]C[6a]2) +OL4 H38 H(C[6a]C[6a]2) +OL4 H39 H(C[6a]C[6a]2) +OL4 H40 H(C[6a]C[6a]N[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +OL4 O14 CO2 SINGLE n 2.08 0.05 2.08 0.05 +OL4 O03 CO4 SINGLE n 2.02 0.04 2.02 0.04 +OL4 CO4 O05 SINGLE n 2.02 0.04 2.02 0.04 +OL4 CO4 O07 SINGLE n 2.02 0.04 2.02 0.04 +OL4 CO4 O12 SINGLE n 2.04 0.04 2.04 0.04 +OL4 CO4 O15 SINGLE n 2.02 0.04 2.02 0.04 +OL4 O05 CO1 SINGLE n 2.06 0.08 2.06 0.08 +OL4 O05 CO2 SINGLE n 2.13 0.11 2.13 0.11 +OL4 O07 CO1 SINGLE n 2.03 0.06 2.03 0.06 +OL4 O07 CO3 SINGLE n 2.07 0.06 2.07 0.06 +OL4 CO1 O10 SINGLE n 2.06 0.08 2.06 0.08 +OL4 CO1 O06 SINGLE n 2.07 0.06 2.07 0.06 +OL4 O12 CO3 SINGLE n 2.03 0.06 2.03 0.06 +OL4 O12 CO2 SINGLE n 2.08 0.05 2.08 0.05 +OL4 CO3 N06 SINGLE n 2.1 0.08 2.1 0.08 +OL4 CO3 O16 SINGLE n 2.06 0.08 2.06 0.08 +OL4 CO3 O06 SINGLE n 2.06 0.08 2.06 0.08 +OL4 O06 CO2 SINGLE n 2.08 0.05 2.08 0.05 +OL4 CO2 O09 SINGLE n 2.08 0.05 2.08 0.05 +OL4 CO2 N05 SINGLE n 2.12 0.06 2.12 0.06 +OL4 CO1 N04 SINGLE n 2.1 0.08 2.1 0.08 +OL4 O04 C13 DOUBLE n 1.240 0.0100 1.240 0.0100 +OL4 C13 N03 SINGLE n 1.346 0.0100 1.346 0.0100 +OL4 C13 N02 SINGLE n 1.346 0.0100 1.346 0.0100 +OL4 N03 C11 SINGLE n 1.447 0.0100 1.447 0.0100 +OL4 C11 C10 SINGLE n 1.529 0.0100 1.529 0.0100 +OL4 C11 C12 SINGLE n 1.547 0.0194 1.547 0.0194 +OL4 C10 S01 SINGLE n 1.787 0.0200 1.787 0.0200 +OL4 S01 C09 SINGLE n 1.818 0.0148 1.818 0.0148 +OL4 N02 C12 SINGLE n 1.446 0.0100 1.446 0.0100 +OL4 C12 C09 SINGLE n 1.556 0.0200 1.556 0.0200 +OL4 C09 C08 SINGLE n 1.519 0.0178 1.519 0.0178 +OL4 C08 C07 SINGLE n 1.530 0.0100 1.530 0.0100 +OL4 C07 C06 SINGLE n 1.521 0.0200 1.521 0.0200 +OL4 C06 C05 SINGLE n 1.517 0.0200 1.517 0.0200 +OL4 C05 C01 SINGLE n 1.510 0.0100 1.510 0.0100 +OL4 C01 O01 DOUBLE n 1.234 0.0183 1.234 0.0183 +OL4 C01 N01 SINGLE n 1.338 0.0100 1.338 0.0100 +OL4 N01 C02 SINGLE n 1.456 0.0106 1.456 0.0106 +OL4 C02 C37 SINGLE n 1.514 0.0200 1.514 0.0200 +OL4 C37 C04 SINGLE n 1.510 0.0200 1.510 0.0200 +OL4 C04 O14 SINGLE n 1.416 0.0200 1.416 0.0200 +OL4 C04 O03 SINGLE n 1.416 0.0200 1.416 0.0200 +OL4 N04 C22 DOUBLE y 1.336 0.0200 1.336 0.0200 +OL4 N04 C18 SINGLE y 1.336 0.0200 1.336 0.0200 +OL4 C22 C21 SINGLE y 1.367 0.0200 1.367 0.0200 +OL4 C21 C20 DOUBLE y 1.364 0.0200 1.364 0.0200 +OL4 C20 C19 SINGLE y 1.364 0.0200 1.364 0.0200 +OL4 C19 C18 DOUBLE y 1.367 0.0200 1.367 0.0200 +OL4 N06 C34 DOUBLE y 1.336 0.0200 1.336 0.0200 +OL4 N06 C28 SINGLE y 1.336 0.0200 1.336 0.0200 +OL4 C34 C35 SINGLE y 1.367 0.0200 1.367 0.0200 +OL4 C35 C30 DOUBLE y 1.364 0.0200 1.364 0.0200 +OL4 C30 C29 SINGLE y 1.364 0.0200 1.364 0.0200 +OL4 C29 C28 DOUBLE y 1.367 0.0200 1.367 0.0200 +OL4 N05 C32 DOUBLE y 1.336 0.0200 1.336 0.0200 +OL4 N05 C24 SINGLE y 1.336 0.0200 1.336 0.0200 +OL4 C32 C33 SINGLE y 1.367 0.0200 1.367 0.0200 +OL4 C33 C26 DOUBLE y 1.364 0.0200 1.364 0.0200 +OL4 C26 C25 SINGLE y 1.364 0.0200 1.364 0.0200 +OL4 C25 C24 DOUBLE y 1.367 0.0200 1.367 0.0200 +OL4 N03 H1 SINGLE n 1.013 0.0120 0.863 0.0172 +OL4 C11 H2 SINGLE n 1.092 0.0100 0.987 0.0184 +OL4 C10 H3 SINGLE n 1.092 0.0100 0.990 0.0100 +OL4 C10 H4 SINGLE n 1.092 0.0100 0.990 0.0100 +OL4 N02 H5 SINGLE n 1.013 0.0120 0.863 0.0172 +OL4 C12 H6 SINGLE n 1.092 0.0100 0.987 0.0184 +OL4 C09 H7 SINGLE n 1.092 0.0100 1.000 0.0100 +OL4 C08 H8 SINGLE n 1.092 0.0100 0.980 0.0163 +OL4 C08 H9 SINGLE n 1.092 0.0100 0.980 0.0163 +OL4 C07 H10 SINGLE n 1.092 0.0100 0.982 0.0163 +OL4 C07 H11 SINGLE n 1.092 0.0100 0.982 0.0163 +OL4 C06 H12 SINGLE n 1.092 0.0100 0.982 0.0161 +OL4 C06 H13 SINGLE n 1.092 0.0100 0.982 0.0161 +OL4 C05 H14 SINGLE n 1.092 0.0100 0.981 0.0172 +OL4 C05 H15 SINGLE n 1.092 0.0100 0.981 0.0172 +OL4 N01 H16 SINGLE n 1.013 0.0120 0.874 0.0200 +OL4 C02 H17 SINGLE n 1.092 0.0100 0.979 0.0175 +OL4 C02 H18 SINGLE n 1.092 0.0100 0.979 0.0175 +OL4 C37 H19 SINGLE n 1.092 0.0100 0.984 0.0168 +OL4 C37 H20 SINGLE n 1.092 0.0100 0.984 0.0168 +OL4 C04 H21 SINGLE n 1.092 0.0100 0.973 0.0153 +OL4 C22 H22 SINGLE n 1.085 0.0150 0.942 0.0182 +OL4 C21 H23 SINGLE n 1.085 0.0150 0.943 0.0187 +OL4 C20 H24 SINGLE n 1.085 0.0150 0.942 0.0167 +OL4 C19 H25 SINGLE n 1.085 0.0150 0.943 0.0187 +OL4 C18 H26 SINGLE n 1.085 0.0150 0.942 0.0182 +OL4 C34 H27 SINGLE n 1.085 0.0150 0.942 0.0182 +OL4 C35 H28 SINGLE n 1.085 0.0150 0.943 0.0187 +OL4 C30 H29 SINGLE n 1.085 0.0150 0.942 0.0167 +OL4 C29 H30 SINGLE n 1.085 0.0150 0.943 0.0187 +OL4 C28 H31 SINGLE n 1.085 0.0150 0.942 0.0182 +OL4 C32 H36 SINGLE n 1.085 0.0150 0.942 0.0182 +OL4 C33 H37 SINGLE n 1.085 0.0150 0.943 0.0187 +OL4 C26 H38 SINGLE n 1.085 0.0150 0.942 0.0167 +OL4 C25 H39 SINGLE n 1.085 0.0150 0.943 0.0187 +OL4 C24 H40 SINGLE n 1.085 0.0150 0.942 0.0182 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +OL4 CO2 O14 C04 109.47 5.0 +OL4 CO2 O05 CO4 109.47 5.0 +OL4 CO2 O05 CO1 109.47 5.0 +OL4 CO2 O12 CO4 109.47 5.0 +OL4 CO2 O12 CO3 109.47 5.0 +OL4 CO2 O06 CO1 109.47 5.0 +OL4 CO2 O06 CO3 109.47 5.0 +OL4 CO2 N05 C32 121.5285 5.0 +OL4 CO2 N05 C24 121.5285 5.0 +OL4 CO4 O03 C04 109.47 5.0 +OL4 CO4 O05 CO1 109.47 5.0 +OL4 CO4 O07 CO1 109.47 5.0 +OL4 CO4 O07 CO3 109.47 5.0 +OL4 CO4 O12 CO3 109.47 5.0 +OL4 CO1 O07 CO3 109.47 5.0 +OL4 CO1 O06 CO3 109.47 5.0 +OL4 CO1 N04 C22 121.5285 5.0 +OL4 CO1 N04 C18 121.5285 5.0 +OL4 CO3 N06 C34 121.5285 5.0 +OL4 CO3 N06 C28 121.5285 5.0 +OL4 O04 C13 N03 125.896 1.55 +OL4 O04 C13 N02 125.896 1.55 +OL4 N03 C13 N02 108.208 1.50 +OL4 C13 N03 C11 113.758 1.58 +OL4 C13 N03 H1 121.984 3.00 +OL4 C11 N03 H1 124.258 3.00 +OL4 N03 C11 C10 114.000 3.00 +OL4 N03 C11 C12 102.833 1.50 +OL4 N03 C11 H2 110.185 1.50 +OL4 C10 C11 C12 108.476 3.00 +OL4 C10 C11 H2 110.608 1.50 +OL4 C12 C11 H2 110.728 1.50 +OL4 C11 C10 S01 106.405 3.00 +OL4 C11 C10 H3 110.391 1.50 +OL4 C11 C10 H4 110.391 1.50 +OL4 S01 C10 H3 110.460 1.50 +OL4 S01 C10 H4 110.460 1.50 +OL4 H3 C10 H4 108.555 1.50 +OL4 C10 S01 C09 89.912 3.00 +OL4 C13 N02 C12 113.758 1.58 +OL4 C13 N02 H5 121.984 3.00 +OL4 C12 N02 H5 124.258 3.00 +OL4 C11 C12 N02 102.833 1.50 +OL4 C11 C12 C09 108.461 1.50 +OL4 C11 C12 H6 110.728 1.50 +OL4 N02 C12 C09 114.000 3.00 +OL4 N02 C12 H6 110.185 1.50 +OL4 C09 C12 H6 110.742 1.50 +OL4 S01 C09 C12 104.439 3.00 +OL4 S01 C09 C08 112.468 3.00 +OL4 S01 C09 H7 107.905 1.50 +OL4 C12 C09 C08 115.638 3.00 +OL4 C12 C09 H7 108.008 1.50 +OL4 C08 C09 H7 107.958 1.50 +OL4 C09 C08 C07 114.367 3.00 +OL4 C09 C08 H8 108.636 1.50 +OL4 C09 C08 H9 108.636 1.50 +OL4 C07 C08 H8 108.645 1.50 +OL4 C07 C08 H9 108.645 1.50 +OL4 H8 C08 H9 107.591 1.50 +OL4 C08 C07 C06 112.579 3.00 +OL4 C08 C07 H10 109.093 1.50 +OL4 C08 C07 H11 109.093 1.50 +OL4 C06 C07 H10 108.661 1.50 +OL4 C06 C07 H11 108.661 1.50 +OL4 H10 C07 H11 107.572 1.94 +OL4 C07 C06 C05 113.986 3.00 +OL4 C07 C06 H12 108.606 1.80 +OL4 C07 C06 H13 108.606 1.80 +OL4 C05 C06 H12 108.843 1.50 +OL4 C05 C06 H13 108.843 1.50 +OL4 H12 C06 H13 107.566 1.82 +OL4 C06 C05 C01 112.779 1.69 +OL4 C06 C05 H14 108.951 1.50 +OL4 C06 C05 H15 108.951 1.50 +OL4 C01 C05 H14 108.933 1.50 +OL4 C01 C05 H15 108.933 1.50 +OL4 H14 C05 H15 107.827 1.56 +OL4 C05 C01 O01 121.605 1.50 +OL4 C05 C01 N01 116.724 2.00 +OL4 O01 C01 N01 121.672 1.50 +OL4 C01 N01 C02 124.354 3.00 +OL4 C01 N01 H16 117.506 3.00 +OL4 C02 N01 H16 118.140 3.00 +OL4 N01 C02 C37 112.200 2.75 +OL4 N01 C02 H17 108.989 1.50 +OL4 N01 C02 H18 108.989 1.50 +OL4 C37 C02 H17 109.155 1.50 +OL4 C37 C02 H18 109.155 1.50 +OL4 H17 C02 H18 107.932 1.94 +OL4 C02 C37 C04 113.014 3.00 +OL4 C02 C37 H19 108.801 1.50 +OL4 C02 C37 H20 108.801 1.50 +OL4 C04 C37 H19 108.779 1.50 +OL4 C04 C37 H20 108.779 1.50 +OL4 H19 C37 H20 107.693 2.03 +OL4 C37 C04 O14 108.583 3.00 +OL4 C37 C04 O03 108.583 3.00 +OL4 C37 C04 H21 109.541 1.50 +OL4 O14 C04 O03 107.236 3.00 +OL4 O14 C04 H21 109.287 3.00 +OL4 O03 C04 H21 109.287 3.00 +OL4 C22 N04 C18 116.943 2.24 +OL4 N04 C22 C21 123.214 2.84 +OL4 N04 C22 H22 118.179 1.50 +OL4 C21 C22 H22 118.607 1.50 +OL4 C22 C21 C20 118.687 1.50 +OL4 C22 C21 H23 120.589 1.50 +OL4 C20 C21 H23 120.724 1.50 +OL4 C21 C20 C19 119.256 3.00 +OL4 C21 C20 H24 120.372 1.50 +OL4 C19 C20 H24 120.372 1.50 +OL4 C20 C19 C18 118.687 1.50 +OL4 C20 C19 H25 120.724 1.50 +OL4 C18 C19 H25 120.589 1.50 +OL4 N04 C18 C19 123.214 2.84 +OL4 N04 C18 H26 118.179 1.50 +OL4 C19 C18 H26 118.607 1.50 +OL4 C34 N06 C28 116.943 2.24 +OL4 N06 C34 C35 123.214 2.84 +OL4 N06 C34 H27 118.179 1.50 +OL4 C35 C34 H27 118.607 1.50 +OL4 C34 C35 C30 118.687 1.50 +OL4 C34 C35 H28 120.589 1.50 +OL4 C30 C35 H28 120.724 1.50 +OL4 C35 C30 C29 119.256 3.00 +OL4 C35 C30 H29 120.372 1.50 +OL4 C29 C30 H29 120.372 1.50 +OL4 C30 C29 C28 118.687 1.50 +OL4 C30 C29 H30 120.724 1.50 +OL4 C28 C29 H30 120.589 1.50 +OL4 N06 C28 C29 123.214 2.84 +OL4 N06 C28 H31 118.179 1.50 +OL4 C29 C28 H31 118.607 1.50 +OL4 C32 N05 C24 116.943 2.24 +OL4 N05 C32 C33 123.214 2.84 +OL4 N05 C32 H36 118.179 1.50 +OL4 C33 C32 H36 118.607 1.50 +OL4 C32 C33 C26 118.687 1.50 +OL4 C32 C33 H37 120.589 1.50 +OL4 C26 C33 H37 120.724 1.50 +OL4 C33 C26 C25 119.256 3.00 +OL4 C33 C26 H38 120.372 1.50 +OL4 C25 C26 H38 120.372 1.50 +OL4 C26 C25 C24 118.687 1.50 +OL4 C26 C25 H39 120.724 1.50 +OL4 C24 C25 H39 120.589 1.50 +OL4 N05 C24 C25 123.214 2.84 +OL4 N05 C24 H40 118.179 1.50 +OL4 C25 C24 H40 118.607 1.50 +OL4 O05 CO1 O07 97.5 6.95 +OL4 O05 CO1 O10 162.18 6.81 +OL4 O05 CO1 O06 88.9 5.26 +OL4 O05 CO1 N04 89.57 6.5 +OL4 O07 CO1 O10 97.5 6.95 +OL4 O07 CO1 O06 95.43 8.07 +OL4 O07 CO1 N04 100.78 8.22 +OL4 O10 CO1 O06 88.9 5.26 +OL4 O10 CO1 N04 89.57 6.5 +OL4 O06 CO1 N04 162.54 12.51 +OL4 O14 CO2 O05 89.04 8.39 +OL4 O14 CO2 O12 90.03 7.61 +OL4 O14 CO2 O06 170.62 9.34 +OL4 O14 CO2 O09 90.03 7.61 +OL4 O14 CO2 N05 91.09 7.65 +OL4 O05 CO2 O12 89.04 8.39 +OL4 O05 CO2 O06 89.04 8.39 +OL4 O05 CO2 O09 89.04 8.39 +OL4 O05 CO2 N05 174.98 11.91 +OL4 O12 CO2 O06 90.03 7.61 +OL4 O12 CO2 O09 170.62 9.34 +OL4 O12 CO2 N05 91.09 7.65 +OL4 O06 CO2 O09 90.03 7.61 +OL4 O06 CO2 N05 91.09 7.65 +OL4 O09 CO2 N05 91.09 7.65 +OL4 O07 CO3 O12 95.43 8.07 +OL4 O07 CO3 N06 162.54 12.51 +OL4 O07 CO3 O16 88.9 5.26 +OL4 O07 CO3 O06 88.9 5.26 +OL4 O12 CO3 N06 100.78 8.22 +OL4 O12 CO3 O16 97.5 6.95 +OL4 O12 CO3 O06 97.5 6.95 +OL4 N06 CO3 O16 89.57 6.5 +OL4 N06 CO3 O06 89.57 6.5 +OL4 O16 CO3 O06 162.18 6.81 +OL4 O03 CO4 O05 88.82 5.93 +OL4 O03 CO4 O07 162.37 9.86 +OL4 O03 CO4 O12 96.91 9.54 +OL4 O03 CO4 O15 88.82 5.93 +OL4 O05 CO4 O07 88.82 5.93 +OL4 O05 CO4 O12 96.91 9.54 +OL4 O05 CO4 O15 162.37 9.86 +OL4 O07 CO4 O12 96.91 9.54 +OL4 O07 CO4 O15 88.82 5.93 +OL4 O12 CO4 O15 96.91 9.54 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +OL4 sp3_sp3_1 C05 C06 C07 C08 180.000 10.0 3 +OL4 sp3_sp3_2 C01 C05 C06 C07 180.000 10.0 3 +OL4 sp2_sp3_1 O01 C01 C05 C06 120.000 20.0 6 +OL4 sp2_sp2_1 C05 C01 N01 C02 180.000 5.0 2 +OL4 sp2_sp3_2 C01 N01 C02 C37 120.000 20.0 6 +OL4 sp3_sp3_3 N01 C02 C37 C04 180.000 10.0 3 +OL4 sp3_sp3_4 O14 C04 C37 C02 60.000 10.0 3 +OL4 sp2_sp2_2 O04 C13 N03 C11 180.000 5.0 1 +OL4 sp2_sp2_3 O04 C13 N02 C12 180.000 5.0 1 +OL4 const_0 C21 C22 N04 C18 0.000 0.0 1 +OL4 const_1 C19 C18 N04 C22 0.000 0.0 1 +OL4 const_2 C20 C21 C22 N04 0.000 0.0 1 +OL4 const_3 C19 C20 C21 C22 0.000 0.0 1 +OL4 const_4 C18 C19 C20 C21 0.000 0.0 1 +OL4 const_5 N04 C18 C19 C20 0.000 0.0 1 +OL4 sp2_sp3_3 C13 N03 C11 C10 120.000 20.0 6 +OL4 const_6 C35 C34 N06 C28 0.000 0.0 1 +OL4 const_7 C29 C28 N06 C34 0.000 0.0 1 +OL4 const_8 N06 C34 C35 C30 0.000 0.0 1 +OL4 const_9 C29 C30 C35 C34 0.000 0.0 1 +OL4 const_10 C28 C29 C30 C35 0.000 0.0 1 +OL4 const_11 N06 C28 C29 C30 0.000 0.0 1 +OL4 sp3_sp3_5 S01 C10 C11 N03 180.000 10.0 3 +OL4 sp3_sp3_6 N03 C11 C12 N02 60.000 10.0 3 +OL4 const_12 C33 C32 N05 C24 0.000 0.0 1 +OL4 const_13 C25 C24 N05 C32 0.000 0.0 1 +OL4 const_14 N05 C32 C33 C26 0.000 0.0 1 +OL4 const_15 C25 C26 C33 C32 0.000 0.0 1 +OL4 const_16 C24 C25 C26 C33 0.000 0.0 1 +OL4 const_17 N05 C24 C25 C26 0.000 0.0 1 +OL4 sp3_sp3_7 C11 C10 S01 C09 -60.000 10.0 3 +OL4 sp3_sp3_8 C08 C09 S01 C10 -60.000 10.0 3 +OL4 sp2_sp3_4 C13 N02 C12 C11 0.000 20.0 6 +OL4 sp3_sp3_9 C08 C09 C12 C11 180.000 10.0 3 +OL4 sp3_sp3_10 C07 C08 C09 S01 180.000 10.0 3 +OL4 sp3_sp3_11 C06 C07 C08 C09 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +OL4 chir_1 C11 N03 C10 C12 negative +OL4 chir_2 C12 N02 C09 C11 positive +OL4 chir_3 C09 S01 C12 C08 positive +OL4 chir_4 C04 O14 O03 C37 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +OL4 plan-9 CO2 0.060 +OL4 plan-9 N05 0.060 +OL4 plan-9 C32 0.060 +OL4 plan-9 C24 0.060 +OL4 plan-10 CO1 0.060 +OL4 plan-10 N04 0.060 +OL4 plan-10 C22 0.060 +OL4 plan-10 C18 0.060 +OL4 plan-11 CO3 0.060 +OL4 plan-11 N06 0.060 +OL4 plan-11 C34 0.060 +OL4 plan-11 C28 0.060 +OL4 plan-1 C18 0.020 +OL4 plan-1 C19 0.020 +OL4 plan-1 C20 0.020 +OL4 plan-1 C21 0.020 +OL4 plan-1 C22 0.020 +OL4 plan-1 H22 0.020 +OL4 plan-1 H23 0.020 +OL4 plan-1 H24 0.020 +OL4 plan-1 H25 0.020 +OL4 plan-1 H26 0.020 +OL4 plan-1 N04 0.020 +OL4 plan-2 C28 0.020 +OL4 plan-2 C29 0.020 +OL4 plan-2 C30 0.020 +OL4 plan-2 C34 0.020 +OL4 plan-2 C35 0.020 +OL4 plan-2 H27 0.020 +OL4 plan-2 H28 0.020 +OL4 plan-2 H29 0.020 +OL4 plan-2 H30 0.020 +OL4 plan-2 H31 0.020 +OL4 plan-2 N06 0.020 +OL4 plan-3 C24 0.020 +OL4 plan-3 C25 0.020 +OL4 plan-3 C26 0.020 +OL4 plan-3 C32 0.020 +OL4 plan-3 C33 0.020 +OL4 plan-3 H36 0.020 +OL4 plan-3 H37 0.020 +OL4 plan-3 H38 0.020 +OL4 plan-3 H39 0.020 +OL4 plan-3 H40 0.020 +OL4 plan-3 N05 0.020 +OL4 plan-4 C13 0.020 +OL4 plan-4 N02 0.020 +OL4 plan-4 N03 0.020 +OL4 plan-4 O04 0.020 +OL4 plan-5 C11 0.020 +OL4 plan-5 C13 0.020 +OL4 plan-5 H1 0.020 +OL4 plan-5 N03 0.020 +OL4 plan-6 C12 0.020 +OL4 plan-6 C13 0.020 +OL4 plan-6 H5 0.020 +OL4 plan-6 N02 0.020 +OL4 plan-7 C01 0.020 +OL4 plan-7 C05 0.020 +OL4 plan-7 N01 0.020 +OL4 plan-7 O01 0.020 +OL4 plan-8 C01 0.020 +OL4 plan-8 C02 0.020 +OL4 plan-8 H16 0.020 +OL4 plan-8 N01 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +OL4 ring-1 C13 NO +OL4 ring-1 N03 NO +OL4 ring-1 C11 NO +OL4 ring-1 N02 NO +OL4 ring-1 C12 NO +OL4 ring-2 N04 YES +OL4 ring-2 C22 YES +OL4 ring-2 C21 YES +OL4 ring-2 C20 YES +OL4 ring-2 C19 YES +OL4 ring-2 C18 YES +OL4 ring-3 N06 YES +OL4 ring-3 C34 YES +OL4 ring-3 C35 YES +OL4 ring-3 C30 YES +OL4 ring-3 C29 YES +OL4 ring-3 C28 YES +OL4 ring-4 C11 NO +OL4 ring-4 C10 NO +OL4 ring-4 S01 NO +OL4 ring-4 C12 NO +OL4 ring-4 C09 NO +OL4 ring-5 N05 YES +OL4 ring-5 C32 YES +OL4 ring-5 C33 YES +OL4 ring-5 C26 YES +OL4 ring-5 C25 YES +OL4 ring-5 C24 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OL4 acedrg 311 'dictionary generator' +OL4 'acedrg_database' 12 'data source' +OL4 rdkit 2019.09.1 'Chemoinformatics tool' +OL4 servalcat 0.4.93 'optimization tool' +OL4 metalCoord 0.1.63 'metal coordination analysis' diff --git a/o/OL5.cif b/o/OL5.cif new file mode 100644 index 000000000..8a738a3a6 --- /dev/null +++ b/o/OL5.cif @@ -0,0 +1,727 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +OL5 OL5 N-biotin-C-Co4(mu3-O)4(OAc)(Py)3(H2O)3-beta-alanine NON-POLYMER 90 50 . + +data_comp_OL5 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +OL5 CO2 CO2 CO CO 9.00 -3.819 -4.231 -19.100 +OL5 CO4 CO4 CO CO 9.00 -3.048 -2.460 -16.711 +OL5 CO1 CO1 CO CO 9.00 -0.720 -3.330 -18.727 +OL5 CO3 CO3 CO CO 7.00 -2.687 -1.253 -19.613 +OL5 O04 O04 O O 0 -14.532 1.022 -8.150 +OL5 C13 C13 C CR5 0 -13.328 0.852 -8.392 +OL5 N03 N03 N NH1 0 -12.326 0.901 -7.497 +OL5 C11 C11 C CH1 0 -11.025 0.644 -8.075 +OL5 C10 C10 C CH2 0 -10.362 -0.617 -7.521 +OL5 S01 S01 S S2 0 -10.990 -1.972 -8.502 +OL5 N02 N02 N NH1 0 -12.793 0.597 -9.600 +OL5 C12 C12 C CH1 0 -11.354 0.437 -9.577 +OL5 C09 C09 C CH1 0 -10.803 -0.970 -10.009 +OL5 C08 C08 C CH2 0 -11.420 -1.645 -11.238 +OL5 C07 C07 C CH2 0 -10.682 -2.871 -11.789 +OL5 C06 C06 C CH2 0 -11.239 -3.409 -13.116 +OL5 C05 C05 C CH2 0 -10.473 -4.568 -13.755 +OL5 C01 C01 C C 0 -9.114 -4.178 -14.302 +OL5 O01 O01 O O 0 -9.005 -3.236 -15.107 +OL5 N01 N01 N NH1 0 -8.042 -4.891 -13.907 +OL5 C02 C02 C CH2 0 -6.649 -4.669 -14.284 +OL5 C37 C37 C CH2 0 -6.337 -5.183 -15.691 +OL5 C04 C04 C CH1 0 -5.063 -4.688 -16.366 +OL5 O14 O14 O OC -1 -5.157 -5.072 -17.732 +OL5 O03 O03 O OC -1 -4.937 -3.271 -16.306 +OL5 O05 O05 O O -2 -2.290 -4.118 -17.714 +OL5 O07 O07 O O -2 -1.574 -1.679 -17.960 +OL5 N07 N07 N NRD6 1 -1.871 -2.753 -14.954 +OL5 C44 C44 C CR16 0 -2.011 -3.816 -14.155 +OL5 C43 C43 C CR16 0 -1.213 -4.050 -13.072 +OL5 C42 C42 C CR16 0 -0.224 -3.157 -12.782 +OL5 C41 C41 C CR16 0 -0.059 -2.061 -13.578 +OL5 C40 C40 C CR16 0 -0.897 -1.893 -14.645 +OL5 O12 O12 O O -2 -4.050 -2.271 -18.466 +OL5 N06 N06 N NRD6 1 -4.157 -0.620 -20.968 +OL5 C34 C34 C CR16 0 -4.042 -0.803 -22.286 +OL5 C35 C35 C CR16 0 -5.024 -0.466 -23.176 +OL5 C30 C30 C CR16 0 -6.177 0.087 -22.702 +OL5 C29 C29 C CR16 0 -6.319 0.287 -21.360 +OL5 C28 C28 C CR16 0 -5.295 -0.075 -20.531 +OL5 O11 O11 O OC -1 -0.902 -0.485 -20.508 +OL5 C16 C16 C CH1 0 0.081 -1.441 -20.883 +OL5 C17 C17 C CH3 0 1.169 -0.843 -21.663 +OL5 O10 O10 O OC -1 0.558 -2.077 -19.705 +OL5 O15 O15 O O -1 -3.673 -0.575 -16.090 +OL5 O06 O06 O O -2 -2.296 -3.186 -20.021 +OL5 O09 O09 O O -1 -3.191 -6.081 -19.813 +OL5 O08 O08 O O -1 -0.182 -5.027 -19.681 +OL5 N05 N05 N NRD6 1 -5.305 -3.971 -20.586 +OL5 C32 C32 C CR16 0 -6.519 -3.502 -20.282 +OL5 C33 C33 C CR16 0 -7.507 -3.328 -21.210 +OL5 C26 C26 C CR16 0 -7.248 -3.645 -22.511 +OL5 C25 C25 C CR16 0 -6.016 -4.125 -22.849 +OL5 C24 C24 C CR16 0 -5.077 -4.273 -21.867 +OL5 H1 H1 H H 0 -12.464 1.071 -6.662 +OL5 H2 H2 H H 0 -10.437 1.427 -7.952 +OL5 H3 H3 H H 0 -10.595 -0.741 -6.567 +OL5 H4 H4 H H 0 -9.377 -0.555 -7.600 +OL5 H5 H5 H H 0 -13.282 0.552 -10.310 +OL5 H6 H6 H H 0 -10.934 1.146 -10.119 +OL5 H7 H7 H H 0 -9.823 -0.866 -10.184 +OL5 H8 H8 H H 0 -11.485 -0.976 -11.954 +OL5 H9 H9 H H 0 -12.335 -1.914 -11.011 +OL5 H10 H10 H H 0 -10.720 -3.590 -11.122 +OL5 H11 H11 H H 0 -9.735 -2.641 -11.918 +OL5 H12 H12 H H 0 -11.272 -2.668 -13.761 +OL5 H13 H13 H H 0 -12.166 -3.698 -12.963 +OL5 H14 H14 H H 0 -11.012 -4.932 -14.490 +OL5 H15 H15 H H 0 -10.364 -5.281 -13.089 +OL5 H16 H16 H H 0 -8.159 -5.570 -13.366 +OL5 H17 H17 H H 0 -6.069 -5.124 -13.640 +OL5 H18 H18 H H 0 -6.461 -3.709 -14.233 +OL5 H19 H19 H H 0 -7.098 -4.957 -16.273 +OL5 H20 H20 H H 0 -6.298 -6.166 -15.653 +OL5 H21 H21 H H 0 -4.290 -5.113 -15.957 +OL5 H22 H22 H H 0 -2.692 -4.434 -14.353 +OL5 H23 H23 H H 0 -1.344 -4.814 -12.535 +OL5 H24 H24 H H 0 0.340 -3.295 -12.039 +OL5 H25 H25 H H 0 0.618 -1.431 -13.395 +OL5 H26 H26 H H 0 -0.781 -1.137 -15.194 +OL5 H27 H27 H H 0 -3.247 -1.186 -22.615 +OL5 H28 H28 H H 0 -4.905 -0.613 -24.100 +OL5 H29 H29 H H 0 -6.868 0.329 -23.295 +OL5 H30 H30 H H 0 -7.108 0.668 -21.010 +OL5 H31 H31 H H 0 -5.395 0.063 -19.604 +OL5 H32 H32 H H 0 -0.341 -2.112 -21.445 +OL5 H33 H33 H H 0 1.601 -0.151 -21.137 +OL5 H34 H34 H H 0 0.806 -0.456 -22.476 +OL5 H35 H35 H H 0 1.816 -1.530 -21.891 +OL5 H39 H39 H H 0 -6.699 -3.283 -19.384 +OL5 H40 H40 H H 0 -8.352 -2.995 -20.955 +OL5 H41 H41 H H 0 -7.912 -3.534 -23.170 +OL5 H42 H42 H H 0 -5.815 -4.350 -23.742 +OL5 H43 H43 H H 0 -4.227 -4.604 -22.101 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +OL5 O04 O(C[5]N[5]2) +OL5 C13 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +OL5 N03 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +OL5 C11 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +OL5 C10 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +OL5 S01 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +OL5 N02 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +OL5 C12 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +OL5 C09 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +OL5 C08 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +OL5 C07 C(CC[5]HH)(CCHH)(H)2 +OL5 C06 C(CCHH)2(H)2 +OL5 C05 C(CCHH)(CNO)(H)2 +OL5 C01 C(CCHH)(NCH)(O) +OL5 O01 O(CCN) +OL5 N01 N(CCHH)(CCO)(H) +OL5 C02 C(CCHH)(NCH)(H)2 +OL5 C37 C(CHHN)(CHOO)(H)2 +OL5 C04 C(CCHH)(H)(O)2 +OL5 O14 O(CCHO) +OL5 O03 O(CCHO) +OL5 O05 O +OL5 O07 O +OL5 N07 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +OL5 C44 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +OL5 C43 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +OL5 C42 C[6a](C[6a]C[6a]H)2(H){1|N<2>,2|H<1>} +OL5 C41 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +OL5 C40 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +OL5 O12 O +OL5 N06 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +OL5 C34 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +OL5 C35 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +OL5 C30 C[6a](C[6a]C[6a]H)2(H){1|N<2>,2|H<1>} +OL5 C29 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +OL5 C28 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +OL5 O11 O(CCHO) +OL5 C16 C(CH3)(H)(O)2 +OL5 C17 C(CHOO)(H)3 +OL5 O10 O(CCHO) +OL5 O15 O +OL5 O06 O +OL5 O09 O +OL5 O08 O +OL5 N05 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +OL5 C32 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +OL5 C33 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +OL5 C26 C[6a](C[6a]C[6a]H)2(H){1|N<2>,2|H<1>} +OL5 C25 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +OL5 C24 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +OL5 H1 H(N[5]C[5,5]C[5]) +OL5 H2 H(C[5,5]C[5,5]C[5]N[5]) +OL5 H3 H(C[5]C[5,5]S[5]H) +OL5 H4 H(C[5]C[5,5]S[5]H) +OL5 H5 H(N[5]C[5,5]C[5]) +OL5 H6 H(C[5,5]C[5,5]C[5]N[5]) +OL5 H7 H(C[5]C[5,5]S[5]C) +OL5 H8 H(CC[5]CH) +OL5 H9 H(CC[5]CH) +OL5 H10 H(CCCH) +OL5 H11 H(CCCH) +OL5 H12 H(CCCH) +OL5 H13 H(CCCH) +OL5 H14 H(CCCH) +OL5 H15 H(CCCH) +OL5 H16 H(NCC) +OL5 H17 H(CCHN) +OL5 H18 H(CCHN) +OL5 H19 H(CCCH) +OL5 H20 H(CCCH) +OL5 H21 H(CCOO) +OL5 H22 H(C[6a]C[6a]N[6a]) +OL5 H23 H(C[6a]C[6a]2) +OL5 H24 H(C[6a]C[6a]2) +OL5 H25 H(C[6a]C[6a]2) +OL5 H26 H(C[6a]C[6a]N[6a]) +OL5 H27 H(C[6a]C[6a]N[6a]) +OL5 H28 H(C[6a]C[6a]2) +OL5 H29 H(C[6a]C[6a]2) +OL5 H30 H(C[6a]C[6a]2) +OL5 H31 H(C[6a]C[6a]N[6a]) +OL5 H32 H(CCOO) +OL5 H33 H(CCHH) +OL5 H34 H(CCHH) +OL5 H35 H(CCHH) +OL5 H39 H(C[6a]C[6a]N[6a]) +OL5 H40 H(C[6a]C[6a]2) +OL5 H41 H(C[6a]C[6a]2) +OL5 H42 H(C[6a]C[6a]2) +OL5 H43 H(C[6a]C[6a]N[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +OL5 O14 CO2 SINGLE n 2.08 0.05 2.08 0.05 +OL5 O03 CO4 SINGLE n 2.08 0.05 2.08 0.05 +OL5 CO4 O05 SINGLE n 2.08 0.05 2.08 0.05 +OL5 CO4 O07 SINGLE n 2.08 0.05 2.08 0.05 +OL5 CO4 N07 SINGLE n 2.12 0.06 2.12 0.06 +OL5 CO4 O12 SINGLE n 2.13 0.11 2.13 0.11 +OL5 CO4 O15 SINGLE n 2.08 0.05 2.08 0.05 +OL5 O05 CO1 SINGLE n 2.02 0.04 2.02 0.04 +OL5 O05 CO2 SINGLE n 2.13 0.11 2.13 0.11 +OL5 O07 CO1 SINGLE n 2.02 0.04 2.02 0.04 +OL5 O07 CO3 SINGLE n 2.07 0.06 2.07 0.06 +OL5 CO1 O10 SINGLE n 2.02 0.04 2.02 0.04 +OL5 CO1 O06 SINGLE n 2.04 0.04 2.04 0.04 +OL5 CO1 O08 SINGLE n 2.02 0.04 2.02 0.04 +OL5 O12 CO3 SINGLE n 2.06 0.08 2.06 0.08 +OL5 O12 CO2 SINGLE n 2.08 0.05 2.08 0.05 +OL5 CO3 N06 SINGLE n 2.1 0.08 2.1 0.08 +OL5 CO3 O11 SINGLE n 2.06 0.08 2.06 0.08 +OL5 CO3 O06 SINGLE n 2.03 0.06 2.03 0.06 +OL5 O06 CO2 SINGLE n 2.08 0.05 2.08 0.05 +OL5 CO2 O09 SINGLE n 2.08 0.05 2.08 0.05 +OL5 CO2 N05 SINGLE n 2.12 0.06 2.12 0.06 +OL5 O04 C13 DOUBLE n 1.240 0.0100 1.240 0.0100 +OL5 C13 N03 SINGLE n 1.346 0.0100 1.346 0.0100 +OL5 C13 N02 SINGLE n 1.346 0.0100 1.346 0.0100 +OL5 N03 C11 SINGLE n 1.447 0.0100 1.447 0.0100 +OL5 C11 C10 SINGLE n 1.529 0.0100 1.529 0.0100 +OL5 C11 C12 SINGLE n 1.547 0.0194 1.547 0.0194 +OL5 C10 S01 SINGLE n 1.787 0.0200 1.787 0.0200 +OL5 S01 C09 SINGLE n 1.818 0.0148 1.818 0.0148 +OL5 N02 C12 SINGLE n 1.446 0.0100 1.446 0.0100 +OL5 C12 C09 SINGLE n 1.556 0.0200 1.556 0.0200 +OL5 C09 C08 SINGLE n 1.519 0.0178 1.519 0.0178 +OL5 C08 C07 SINGLE n 1.530 0.0100 1.530 0.0100 +OL5 C07 C06 SINGLE n 1.521 0.0200 1.521 0.0200 +OL5 C06 C05 SINGLE n 1.517 0.0200 1.517 0.0200 +OL5 C05 C01 SINGLE n 1.510 0.0100 1.510 0.0100 +OL5 C01 O01 DOUBLE n 1.234 0.0183 1.234 0.0183 +OL5 C01 N01 SINGLE n 1.338 0.0100 1.338 0.0100 +OL5 N01 C02 SINGLE n 1.456 0.0106 1.456 0.0106 +OL5 C02 C37 SINGLE n 1.514 0.0200 1.514 0.0200 +OL5 C37 C04 SINGLE n 1.510 0.0200 1.510 0.0200 +OL5 C04 O14 SINGLE n 1.416 0.0200 1.416 0.0200 +OL5 C04 O03 SINGLE n 1.416 0.0200 1.416 0.0200 +OL5 N07 C44 DOUBLE y 1.336 0.0200 1.336 0.0200 +OL5 N07 C40 SINGLE y 1.336 0.0200 1.336 0.0200 +OL5 C44 C43 SINGLE y 1.367 0.0200 1.367 0.0200 +OL5 C43 C42 DOUBLE y 1.364 0.0200 1.364 0.0200 +OL5 C42 C41 SINGLE y 1.364 0.0200 1.364 0.0200 +OL5 C41 C40 DOUBLE y 1.367 0.0200 1.367 0.0200 +OL5 N06 C34 DOUBLE y 1.336 0.0200 1.336 0.0200 +OL5 N06 C28 SINGLE y 1.336 0.0200 1.336 0.0200 +OL5 C34 C35 SINGLE y 1.367 0.0200 1.367 0.0200 +OL5 C35 C30 DOUBLE y 1.364 0.0200 1.364 0.0200 +OL5 C30 C29 SINGLE y 1.364 0.0200 1.364 0.0200 +OL5 C29 C28 DOUBLE y 1.367 0.0200 1.367 0.0200 +OL5 O11 C16 SINGLE n 1.416 0.0200 1.416 0.0200 +OL5 C16 C17 SINGLE n 1.467 0.0200 1.467 0.0200 +OL5 C16 O10 SINGLE n 1.416 0.0200 1.416 0.0200 +OL5 N05 C32 DOUBLE y 1.336 0.0200 1.336 0.0200 +OL5 N05 C24 SINGLE y 1.336 0.0200 1.336 0.0200 +OL5 C32 C33 SINGLE y 1.367 0.0200 1.367 0.0200 +OL5 C33 C26 DOUBLE y 1.364 0.0200 1.364 0.0200 +OL5 C26 C25 SINGLE y 1.364 0.0200 1.364 0.0200 +OL5 C25 C24 DOUBLE y 1.367 0.0200 1.367 0.0200 +OL5 N03 H1 SINGLE n 1.013 0.0120 0.863 0.0172 +OL5 C11 H2 SINGLE n 1.092 0.0100 0.987 0.0184 +OL5 C10 H3 SINGLE n 1.092 0.0100 0.990 0.0100 +OL5 C10 H4 SINGLE n 1.092 0.0100 0.990 0.0100 +OL5 N02 H5 SINGLE n 1.013 0.0120 0.863 0.0172 +OL5 C12 H6 SINGLE n 1.092 0.0100 0.987 0.0184 +OL5 C09 H7 SINGLE n 1.092 0.0100 1.000 0.0100 +OL5 C08 H8 SINGLE n 1.092 0.0100 0.980 0.0163 +OL5 C08 H9 SINGLE n 1.092 0.0100 0.980 0.0163 +OL5 C07 H10 SINGLE n 1.092 0.0100 0.982 0.0163 +OL5 C07 H11 SINGLE n 1.092 0.0100 0.982 0.0163 +OL5 C06 H12 SINGLE n 1.092 0.0100 0.982 0.0161 +OL5 C06 H13 SINGLE n 1.092 0.0100 0.982 0.0161 +OL5 C05 H14 SINGLE n 1.092 0.0100 0.981 0.0172 +OL5 C05 H15 SINGLE n 1.092 0.0100 0.981 0.0172 +OL5 N01 H16 SINGLE n 1.013 0.0120 0.874 0.0200 +OL5 C02 H17 SINGLE n 1.092 0.0100 0.979 0.0175 +OL5 C02 H18 SINGLE n 1.092 0.0100 0.979 0.0175 +OL5 C37 H19 SINGLE n 1.092 0.0100 0.984 0.0168 +OL5 C37 H20 SINGLE n 1.092 0.0100 0.984 0.0168 +OL5 C04 H21 SINGLE n 1.092 0.0100 0.973 0.0153 +OL5 C44 H22 SINGLE n 1.085 0.0150 0.942 0.0182 +OL5 C43 H23 SINGLE n 1.085 0.0150 0.943 0.0187 +OL5 C42 H24 SINGLE n 1.085 0.0150 0.942 0.0167 +OL5 C41 H25 SINGLE n 1.085 0.0150 0.943 0.0187 +OL5 C40 H26 SINGLE n 1.085 0.0150 0.942 0.0182 +OL5 C34 H27 SINGLE n 1.085 0.0150 0.942 0.0182 +OL5 C35 H28 SINGLE n 1.085 0.0150 0.943 0.0187 +OL5 C30 H29 SINGLE n 1.085 0.0150 0.942 0.0167 +OL5 C29 H30 SINGLE n 1.085 0.0150 0.943 0.0187 +OL5 C28 H31 SINGLE n 1.085 0.0150 0.942 0.0182 +OL5 C16 H32 SINGLE n 1.092 0.0100 0.973 0.0153 +OL5 C17 H33 SINGLE n 1.092 0.0100 0.971 0.0142 +OL5 C17 H34 SINGLE n 1.092 0.0100 0.971 0.0142 +OL5 C17 H35 SINGLE n 1.092 0.0100 0.971 0.0142 +OL5 C32 H39 SINGLE n 1.085 0.0150 0.942 0.0182 +OL5 C33 H40 SINGLE n 1.085 0.0150 0.943 0.0187 +OL5 C26 H41 SINGLE n 1.085 0.0150 0.942 0.0167 +OL5 C25 H42 SINGLE n 1.085 0.0150 0.943 0.0187 +OL5 C24 H43 SINGLE n 1.085 0.0150 0.942 0.0182 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +OL5 CO2 O14 C04 109.47 5.0 +OL5 CO2 O05 CO4 109.47 5.0 +OL5 CO2 O05 CO1 109.47 5.0 +OL5 CO2 O12 CO4 109.47 5.0 +OL5 CO2 O12 CO3 109.47 5.0 +OL5 CO2 O06 CO1 109.47 5.0 +OL5 CO2 O06 CO3 109.47 5.0 +OL5 CO2 N05 C32 121.5285 5.0 +OL5 CO2 N05 C24 121.5285 5.0 +OL5 CO4 O03 C04 109.47 5.0 +OL5 CO4 O05 CO1 109.47 5.0 +OL5 CO4 O07 CO1 109.47 5.0 +OL5 CO4 O07 CO3 109.47 5.0 +OL5 CO4 N07 C44 121.5285 5.0 +OL5 CO4 N07 C40 121.5285 5.0 +OL5 CO4 O12 CO3 109.47 5.0 +OL5 CO1 O07 CO3 109.47 5.0 +OL5 CO1 O10 C16 109.47 5.0 +OL5 CO1 O06 CO3 109.47 5.0 +OL5 CO3 N06 C34 121.5285 5.0 +OL5 CO3 N06 C28 121.5285 5.0 +OL5 CO3 O11 C16 109.47 5.0 +OL5 O04 C13 N03 125.896 1.55 +OL5 O04 C13 N02 125.896 1.55 +OL5 N03 C13 N02 108.208 1.50 +OL5 C13 N03 C11 113.758 1.58 +OL5 C13 N03 H1 121.984 3.00 +OL5 C11 N03 H1 124.258 3.00 +OL5 N03 C11 C10 114.000 3.00 +OL5 N03 C11 C12 102.833 1.50 +OL5 N03 C11 H2 110.185 1.50 +OL5 C10 C11 C12 108.476 3.00 +OL5 C10 C11 H2 110.608 1.50 +OL5 C12 C11 H2 110.728 1.50 +OL5 C11 C10 S01 106.405 3.00 +OL5 C11 C10 H3 110.391 1.50 +OL5 C11 C10 H4 110.391 1.50 +OL5 S01 C10 H3 110.460 1.50 +OL5 S01 C10 H4 110.460 1.50 +OL5 H3 C10 H4 108.555 1.50 +OL5 C10 S01 C09 89.912 3.00 +OL5 C13 N02 C12 113.758 1.58 +OL5 C13 N02 H5 121.984 3.00 +OL5 C12 N02 H5 124.258 3.00 +OL5 C11 C12 N02 102.833 1.50 +OL5 C11 C12 C09 108.461 1.50 +OL5 C11 C12 H6 110.728 1.50 +OL5 N02 C12 C09 114.000 3.00 +OL5 N02 C12 H6 110.185 1.50 +OL5 C09 C12 H6 110.742 1.50 +OL5 S01 C09 C12 104.439 3.00 +OL5 S01 C09 C08 112.468 3.00 +OL5 S01 C09 H7 107.905 1.50 +OL5 C12 C09 C08 115.638 3.00 +OL5 C12 C09 H7 108.008 1.50 +OL5 C08 C09 H7 107.958 1.50 +OL5 C09 C08 C07 114.367 3.00 +OL5 C09 C08 H8 108.636 1.50 +OL5 C09 C08 H9 108.636 1.50 +OL5 C07 C08 H8 108.645 1.50 +OL5 C07 C08 H9 108.645 1.50 +OL5 H8 C08 H9 107.591 1.50 +OL5 C08 C07 C06 112.579 3.00 +OL5 C08 C07 H10 109.093 1.50 +OL5 C08 C07 H11 109.093 1.50 +OL5 C06 C07 H10 108.661 1.50 +OL5 C06 C07 H11 108.661 1.50 +OL5 H10 C07 H11 107.572 1.94 +OL5 C07 C06 C05 113.986 3.00 +OL5 C07 C06 H12 108.606 1.80 +OL5 C07 C06 H13 108.606 1.80 +OL5 C05 C06 H12 108.843 1.50 +OL5 C05 C06 H13 108.843 1.50 +OL5 H12 C06 H13 107.566 1.82 +OL5 C06 C05 C01 112.779 1.69 +OL5 C06 C05 H14 108.951 1.50 +OL5 C06 C05 H15 108.951 1.50 +OL5 C01 C05 H14 108.933 1.50 +OL5 C01 C05 H15 108.933 1.50 +OL5 H14 C05 H15 107.827 1.56 +OL5 C05 C01 O01 121.605 1.50 +OL5 C05 C01 N01 116.724 2.00 +OL5 O01 C01 N01 121.672 1.50 +OL5 C01 N01 C02 124.354 3.00 +OL5 C01 N01 H16 117.506 3.00 +OL5 C02 N01 H16 118.140 3.00 +OL5 N01 C02 C37 112.200 2.75 +OL5 N01 C02 H17 108.989 1.50 +OL5 N01 C02 H18 108.989 1.50 +OL5 C37 C02 H17 109.155 1.50 +OL5 C37 C02 H18 109.155 1.50 +OL5 H17 C02 H18 107.932 1.94 +OL5 C02 C37 C04 113.014 3.00 +OL5 C02 C37 H19 108.801 1.50 +OL5 C02 C37 H20 108.801 1.50 +OL5 C04 C37 H19 108.779 1.50 +OL5 C04 C37 H20 108.779 1.50 +OL5 H19 C37 H20 107.693 2.03 +OL5 C37 C04 O14 108.583 3.00 +OL5 C37 C04 O03 108.583 3.00 +OL5 C37 C04 H21 109.541 1.50 +OL5 O14 C04 O03 107.236 3.00 +OL5 O14 C04 H21 109.287 3.00 +OL5 O03 C04 H21 109.287 3.00 +OL5 C44 N07 C40 116.943 2.24 +OL5 N07 C44 C43 123.214 2.84 +OL5 N07 C44 H22 118.179 1.50 +OL5 C43 C44 H22 118.607 1.50 +OL5 C44 C43 C42 118.687 1.50 +OL5 C44 C43 H23 120.589 1.50 +OL5 C42 C43 H23 120.724 1.50 +OL5 C43 C42 C41 119.256 3.00 +OL5 C43 C42 H24 120.372 1.50 +OL5 C41 C42 H24 120.372 1.50 +OL5 C42 C41 C40 118.687 1.50 +OL5 C42 C41 H25 120.724 1.50 +OL5 C40 C41 H25 120.589 1.50 +OL5 N07 C40 C41 123.214 2.84 +OL5 N07 C40 H26 118.179 1.50 +OL5 C41 C40 H26 118.607 1.50 +OL5 C34 N06 C28 116.943 2.24 +OL5 N06 C34 C35 123.214 2.84 +OL5 N06 C34 H27 118.179 1.50 +OL5 C35 C34 H27 118.607 1.50 +OL5 C34 C35 C30 118.687 1.50 +OL5 C34 C35 H28 120.589 1.50 +OL5 C30 C35 H28 120.724 1.50 +OL5 C35 C30 C29 119.256 3.00 +OL5 C35 C30 H29 120.372 1.50 +OL5 C29 C30 H29 120.372 1.50 +OL5 C30 C29 C28 118.687 1.50 +OL5 C30 C29 H30 120.724 1.50 +OL5 C28 C29 H30 120.589 1.50 +OL5 N06 C28 C29 123.214 2.84 +OL5 N06 C28 H31 118.179 1.50 +OL5 C29 C28 H31 118.607 1.50 +OL5 O11 C16 C17 113.213 3.00 +OL5 O11 C16 O10 107.236 3.00 +OL5 O11 C16 H32 109.287 3.00 +OL5 C17 C16 O10 113.213 3.00 +OL5 C17 C16 H32 109.125 3.00 +OL5 O10 C16 H32 109.287 3.00 +OL5 C16 C17 H33 109.125 3.00 +OL5 C16 C17 H34 109.125 3.00 +OL5 C16 C17 H35 109.125 3.00 +OL5 H33 C17 H34 109.512 1.50 +OL5 H33 C17 H35 109.512 1.50 +OL5 H34 C17 H35 109.512 1.50 +OL5 C32 N05 C24 116.943 2.24 +OL5 N05 C32 C33 123.214 2.84 +OL5 N05 C32 H39 118.179 1.50 +OL5 C33 C32 H39 118.607 1.50 +OL5 C32 C33 C26 118.687 1.50 +OL5 C32 C33 H40 120.589 1.50 +OL5 C26 C33 H40 120.724 1.50 +OL5 C33 C26 C25 119.256 3.00 +OL5 C33 C26 H41 120.372 1.50 +OL5 C25 C26 H41 120.372 1.50 +OL5 C26 C25 C24 118.687 1.50 +OL5 C26 C25 H42 120.724 1.50 +OL5 C24 C25 H42 120.589 1.50 +OL5 N05 C24 C25 123.214 2.84 +OL5 N05 C24 H43 118.179 1.50 +OL5 C25 C24 H43 118.607 1.50 +OL5 O05 CO1 O07 88.82 5.93 +OL5 O05 CO1 O06 96.91 9.54 +OL5 O05 CO1 O08 88.82 5.93 +OL5 O05 CO1 O10 162.37 9.86 +OL5 O07 CO1 O06 96.91 9.54 +OL5 O07 CO1 O08 162.37 9.86 +OL5 O07 CO1 O10 88.82 5.93 +OL5 O06 CO1 O08 96.91 9.54 +OL5 O06 CO1 O10 96.91 9.54 +OL5 O08 CO1 O10 88.82 5.93 +OL5 O09 CO2 O14 90.03 7.61 +OL5 O09 CO2 O05 89.04 8.39 +OL5 O09 CO2 O12 170.62 9.34 +OL5 O09 CO2 O06 90.03 7.61 +OL5 O09 CO2 N05 91.09 7.65 +OL5 O14 CO2 O05 89.04 8.39 +OL5 O14 CO2 O12 90.03 7.61 +OL5 O14 CO2 O06 170.62 9.34 +OL5 O14 CO2 N05 91.09 7.65 +OL5 O05 CO2 O12 89.04 8.39 +OL5 O05 CO2 O06 89.04 8.39 +OL5 O05 CO2 N05 174.98 11.91 +OL5 O12 CO2 O06 90.03 7.61 +OL5 O12 CO2 N05 91.09 7.65 +OL5 O06 CO2 N05 91.09 7.65 +OL5 N06 CO3 O07 162.54 12.51 +OL5 N06 CO3 O12 89.57 6.5 +OL5 N06 CO3 O11 89.57 6.5 +OL5 N06 CO3 O06 100.78 8.22 +OL5 O07 CO3 O12 88.9 5.26 +OL5 O07 CO3 O11 88.9 5.26 +OL5 O07 CO3 O06 95.43 8.07 +OL5 O12 CO3 O11 162.18 6.81 +OL5 O12 CO3 O06 97.5 6.95 +OL5 O11 CO3 O06 97.5 6.95 +OL5 O03 CO4 O05 90.03 7.61 +OL5 O03 CO4 O07 170.62 9.34 +OL5 O03 CO4 O12 89.04 8.39 +OL5 O03 CO4 O15 90.03 7.61 +OL5 O03 CO4 N07 91.09 7.65 +OL5 O05 CO4 O07 90.03 7.61 +OL5 O05 CO4 O12 89.04 8.39 +OL5 O05 CO4 O15 170.62 9.34 +OL5 O05 CO4 N07 91.09 7.65 +OL5 O07 CO4 O12 89.04 8.39 +OL5 O07 CO4 O15 90.03 7.61 +OL5 O07 CO4 N07 91.09 7.65 +OL5 O12 CO4 O15 89.04 8.39 +OL5 O12 CO4 N07 174.98 11.91 +OL5 O15 CO4 N07 91.09 7.65 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +OL5 sp3_sp3_1 C05 C06 C07 C08 180.000 10.0 3 +OL5 sp3_sp3_2 C01 C05 C06 C07 180.000 10.0 3 +OL5 sp2_sp3_1 O01 C01 C05 C06 120.000 20.0 6 +OL5 sp2_sp2_1 C05 C01 N01 C02 180.000 5.0 2 +OL5 sp2_sp3_2 C01 N01 C02 C37 120.000 20.0 6 +OL5 sp3_sp3_3 N01 C02 C37 C04 180.000 10.0 3 +OL5 sp3_sp3_4 O14 C04 C37 C02 60.000 10.0 3 +OL5 sp2_sp2_2 O04 C13 N03 C11 180.000 5.0 1 +OL5 sp2_sp2_3 O04 C13 N02 C12 180.000 5.0 1 +OL5 const_0 C43 C44 N07 C40 0.000 0.0 1 +OL5 const_1 C41 C40 N07 C44 0.000 0.0 1 +OL5 const_2 C42 C43 C44 N07 0.000 0.0 1 +OL5 const_3 C41 C42 C43 C44 0.000 0.0 1 +OL5 const_4 C40 C41 C42 C43 0.000 0.0 1 +OL5 const_5 N07 C40 C41 C42 0.000 0.0 1 +OL5 sp2_sp3_3 C13 N03 C11 C10 120.000 20.0 6 +OL5 const_6 C35 C34 N06 C28 0.000 0.0 1 +OL5 const_7 C29 C28 N06 C34 0.000 0.0 1 +OL5 const_8 N06 C34 C35 C30 0.000 0.0 1 +OL5 const_9 C29 C30 C35 C34 0.000 0.0 1 +OL5 const_10 C28 C29 C30 C35 0.000 0.0 1 +OL5 const_11 N06 C28 C29 C30 0.000 0.0 1 +OL5 sp3_sp3_5 O11 C16 C17 H33 60.000 10.0 3 +OL5 sp3_sp3_6 S01 C10 C11 N03 180.000 10.0 3 +OL5 sp3_sp3_7 N03 C11 C12 N02 60.000 10.0 3 +OL5 const_12 C33 C32 N05 C24 0.000 0.0 1 +OL5 const_13 C25 C24 N05 C32 0.000 0.0 1 +OL5 const_14 N05 C32 C33 C26 0.000 0.0 1 +OL5 const_15 C25 C26 C33 C32 0.000 0.0 1 +OL5 const_16 C24 C25 C26 C33 0.000 0.0 1 +OL5 const_17 N05 C24 C25 C26 0.000 0.0 1 +OL5 sp3_sp3_8 C11 C10 S01 C09 -60.000 10.0 3 +OL5 sp3_sp3_9 C08 C09 S01 C10 -60.000 10.0 3 +OL5 sp2_sp3_4 C13 N02 C12 C11 0.000 20.0 6 +OL5 sp3_sp3_10 C08 C09 C12 C11 180.000 10.0 3 +OL5 sp3_sp3_11 C07 C08 C09 S01 180.000 10.0 3 +OL5 sp3_sp3_12 C06 C07 C08 C09 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +OL5 chir_1 C11 N03 C10 C12 negative +OL5 chir_2 C12 N02 C09 C11 positive +OL5 chir_3 C09 S01 C12 C08 positive +OL5 chir_4 C04 O14 O03 C37 both +OL5 chir_5 C16 O11 O10 C17 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +OL5 plan-9 CO2 0.060 +OL5 plan-9 N05 0.060 +OL5 plan-9 C32 0.060 +OL5 plan-9 C24 0.060 +OL5 plan-10 CO4 0.060 +OL5 plan-10 N07 0.060 +OL5 plan-10 C44 0.060 +OL5 plan-10 C40 0.060 +OL5 plan-11 CO3 0.060 +OL5 plan-11 N06 0.060 +OL5 plan-11 C34 0.060 +OL5 plan-11 C28 0.060 +OL5 plan-1 C40 0.020 +OL5 plan-1 C41 0.020 +OL5 plan-1 C42 0.020 +OL5 plan-1 C43 0.020 +OL5 plan-1 C44 0.020 +OL5 plan-1 H22 0.020 +OL5 plan-1 H23 0.020 +OL5 plan-1 H24 0.020 +OL5 plan-1 H25 0.020 +OL5 plan-1 H26 0.020 +OL5 plan-1 N07 0.020 +OL5 plan-2 C28 0.020 +OL5 plan-2 C29 0.020 +OL5 plan-2 C30 0.020 +OL5 plan-2 C34 0.020 +OL5 plan-2 C35 0.020 +OL5 plan-2 H27 0.020 +OL5 plan-2 H28 0.020 +OL5 plan-2 H29 0.020 +OL5 plan-2 H30 0.020 +OL5 plan-2 H31 0.020 +OL5 plan-2 N06 0.020 +OL5 plan-3 C24 0.020 +OL5 plan-3 C25 0.020 +OL5 plan-3 C26 0.020 +OL5 plan-3 C32 0.020 +OL5 plan-3 C33 0.020 +OL5 plan-3 H39 0.020 +OL5 plan-3 H40 0.020 +OL5 plan-3 H41 0.020 +OL5 plan-3 H42 0.020 +OL5 plan-3 H43 0.020 +OL5 plan-3 N05 0.020 +OL5 plan-4 C13 0.020 +OL5 plan-4 N02 0.020 +OL5 plan-4 N03 0.020 +OL5 plan-4 O04 0.020 +OL5 plan-5 C11 0.020 +OL5 plan-5 C13 0.020 +OL5 plan-5 H1 0.020 +OL5 plan-5 N03 0.020 +OL5 plan-6 C12 0.020 +OL5 plan-6 C13 0.020 +OL5 plan-6 H5 0.020 +OL5 plan-6 N02 0.020 +OL5 plan-7 C01 0.020 +OL5 plan-7 C05 0.020 +OL5 plan-7 N01 0.020 +OL5 plan-7 O01 0.020 +OL5 plan-8 C01 0.020 +OL5 plan-8 C02 0.020 +OL5 plan-8 H16 0.020 +OL5 plan-8 N01 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +OL5 ring-1 C13 NO +OL5 ring-1 N03 NO +OL5 ring-1 C11 NO +OL5 ring-1 N02 NO +OL5 ring-1 C12 NO +OL5 ring-2 N07 YES +OL5 ring-2 C44 YES +OL5 ring-2 C43 YES +OL5 ring-2 C42 YES +OL5 ring-2 C41 YES +OL5 ring-2 C40 YES +OL5 ring-3 N06 YES +OL5 ring-3 C34 YES +OL5 ring-3 C35 YES +OL5 ring-3 C30 YES +OL5 ring-3 C29 YES +OL5 ring-3 C28 YES +OL5 ring-4 C11 NO +OL5 ring-4 C10 NO +OL5 ring-4 S01 NO +OL5 ring-4 C12 NO +OL5 ring-4 C09 NO +OL5 ring-5 N05 YES +OL5 ring-5 C32 YES +OL5 ring-5 C33 YES +OL5 ring-5 C26 YES +OL5 ring-5 C25 YES +OL5 ring-5 C24 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OL5 acedrg 311 'dictionary generator' +OL5 'acedrg_database' 12 'data source' +OL5 rdkit 2019.09.1 'Chemoinformatics tool' +OL5 servalcat 0.4.93 'optimization tool' +OL5 metalCoord 0.1.63 'metal coordination analysis' diff --git a/o/OLS.cif b/o/OLS.cif new file mode 100644 index 000000000..029c826c1 --- /dev/null +++ b/o/OLS.cif @@ -0,0 +1,769 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +OLS OLS N-biotin-C-Co4(mu3-O)4(Py)4(H2O)4-beta-alanine NON-POLYMER 94 53 . + +data_comp_OLS +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +OLS CO2 CO2 CO CO 9.00 -3.821 -3.891 -19.103 +OLS CO4 CO4 CO CO 9.00 -3.224 -2.220 -16.598 +OLS CO1 CO1 CO CO 10.00 -0.790 -2.880 -18.634 +OLS CO3 CO3 CO CO 6.00 -2.978 -0.867 -19.375 +OLS O04 O04 O O 0 -14.495 1.023 -8.100 +OLS C13 C13 C CR5 0 -13.296 0.833 -8.352 +OLS N03 N03 N NH1 0 -12.284 0.878 -7.466 +OLS C11 C11 C CH1 0 -10.994 0.590 -8.053 +OLS C10 C10 C CH2 0 -10.354 -0.683 -7.499 +OLS S01 S01 S S2 0 -11.002 -2.028 -8.481 +OLS N02 N02 N NH1 0 -12.776 0.557 -9.562 +OLS C12 C12 C CH1 0 -11.338 0.385 -9.552 +OLS C09 C09 C CH1 0 -10.803 -1.026 -9.988 +OLS C08 C08 C CH2 0 -11.428 -1.694 -11.217 +OLS C07 C07 C CH2 0 -10.688 -2.911 -11.786 +OLS C06 C06 C CH2 0 -11.235 -3.423 -13.127 +OLS C05 C05 C CH2 0 -10.469 -4.578 -13.779 +OLS C01 C01 C C 0 -9.087 -4.204 -14.280 +OLS O01 O01 O O 0 -8.915 -3.177 -14.960 +OLS N01 N01 N NH1 0 -8.064 -5.030 -13.985 +OLS C02 C02 C CH2 0 -6.657 -4.842 -14.325 +OLS C37 C37 C CH2 0 -6.352 -5.185 -15.786 +OLS C04 C04 C CH1 0 -5.101 -4.583 -16.411 +OLS O14 O14 O OC -1 -5.159 -4.867 -17.804 +OLS O03 O03 O OC -1 -5.056 -3.169 -16.245 +OLS O05 O05 O O -2 -2.368 -3.790 -17.650 +OLS O07 O07 O O -2 -1.871 -1.279 -17.860 +OLS N07 N07 N NRD6 1 -2.053 -2.574 -14.841 +OLS C44 C44 C CR16 0 -1.995 -3.773 -14.252 +OLS C43 C43 C CR16 0 -1.228 -4.031 -13.150 +OLS C42 C42 C CR16 0 -0.483 -3.020 -12.619 +OLS C41 C41 C CR16 0 -0.523 -1.786 -13.199 +OLS C40 C40 C CR16 0 -1.313 -1.602 -14.300 +OLS N04 N04 N NRD6 1 0.611 -3.174 -17.077 +OLS C22 C22 C CR16 0 1.406 -2.195 -16.639 +OLS C21 C21 C CR16 0 2.382 -2.387 -15.701 +OLS C20 C20 C CR16 0 2.555 -3.637 -15.182 +OLS C19 C19 C CR16 0 1.754 -4.655 -15.611 +OLS C18 C18 C CR16 0 0.799 -4.387 -16.551 +OLS O12 O12 O O -2 -4.148 -1.998 -18.356 +OLS N06 N06 N NRD6 1 -4.462 -0.293 -20.672 +OLS C34 C34 C CR16 0 -4.296 -0.456 -21.987 +OLS C35 C35 C CR16 0 -5.254 -0.138 -22.909 +OLS C30 C30 C CR16 0 -6.440 0.372 -22.471 +OLS C29 C29 C CR16 0 -6.637 0.551 -21.133 +OLS C28 C28 C CR16 0 -5.633 0.210 -20.269 +OLS O10 O10 O O -1 0.480 -1.672 -19.754 +OLS O15 O15 O O -1 -3.969 -0.411 -15.892 +OLS O06 O06 O O -2 -2.393 -2.612 -19.920 +OLS O09 O09 O O -1 -3.040 -5.650 -19.892 +OLS O08 O08 O O -1 -0.178 -4.615 -19.605 +OLS N05 N05 N NRD6 1 -5.298 -3.704 -20.615 +OLS C32 C32 C CR16 0 -6.545 -3.313 -20.337 +OLS C33 C33 C CR16 0 -7.534 -3.241 -21.278 +OLS C26 C26 C CR16 0 -7.240 -3.581 -22.566 +OLS C25 C25 C CR16 0 -5.974 -3.983 -22.878 +OLS C24 C24 C CR16 0 -5.036 -4.030 -21.884 +OLS H1 H1 H H 0 -12.412 1.061 -6.633 +OLS H2 H2 H H 0 -10.388 1.361 -7.937 +OLS H3 H3 H H 0 -10.592 -0.803 -6.545 +OLS H4 H4 H H 0 -9.368 -0.638 -7.576 +OLS H5 H5 H H 0 -13.273 0.507 -10.266 +OLS H6 H6 H H 0 -10.917 1.091 -10.098 +OLS H7 H7 H H 0 -9.822 -0.933 -10.162 +OLS H8 H8 H H 0 -11.502 -1.019 -11.927 +OLS H9 H9 H H 0 -12.339 -1.971 -10.985 +OLS H10 H10 H H 0 -10.732 -3.643 -11.133 +OLS H11 H11 H H 0 -9.739 -2.682 -11.902 +OLS H12 H12 H H 0 -11.257 -2.670 -13.759 +OLS H13 H13 H H 0 -12.164 -3.708 -12.988 +OLS H14 H14 H H 0 -10.995 -4.912 -14.536 +OLS H15 H15 H H 0 -10.392 -5.309 -13.129 +OLS H16 H16 H H 0 -8.230 -5.771 -13.548 +OLS H17 H17 H H 0 -6.112 -5.410 -13.743 +OLS H18 H18 H H 0 -6.414 -3.911 -14.145 +OLS H19 H19 H H 0 -7.125 -4.914 -16.331 +OLS H20 H20 H H 0 -6.288 -6.164 -15.861 +OLS H21 H21 H H 0 -4.310 -4.994 -16.024 +OLS H22 H22 H H 0 -2.507 -4.472 -14.616 +OLS H23 H23 H H 0 -1.216 -4.892 -12.765 +OLS H24 H24 H H 0 0.054 -3.172 -11.860 +OLS H25 H25 H H 0 -0.015 -1.073 -12.848 +OLS H26 H26 H H 0 -1.339 -0.749 -14.699 +OLS H27 H27 H H 0 1.288 -1.332 -16.997 +OLS H28 H28 H H 0 2.924 -1.669 -15.419 +OLS H29 H29 H H 0 3.220 -3.795 -14.534 +OLS H30 H30 H H 0 1.857 -5.526 -15.265 +OLS H31 H31 H H 0 0.248 -5.091 -16.847 +OLS H32 H32 H H 0 -3.477 -0.809 -22.291 +OLS H33 H33 H H 0 -5.096 -0.270 -23.829 +OLS H34 H34 H H 0 -7.117 0.599 -23.086 +OLS H35 H35 H H 0 -7.450 0.902 -20.808 +OLS H36 H36 H H 0 -5.770 0.333 -19.345 +OLS H41 H41 H H 0 -6.750 -3.078 -19.448 +OLS H42 H42 H H 0 -8.403 -2.961 -21.040 +OLS H43 H43 H H 0 -7.903 -3.539 -23.233 +OLS H44 H44 H H 0 -5.748 -4.222 -23.761 +OLS H45 H45 H H 0 -4.163 -4.308 -22.101 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +OLS O04 O(C[5]N[5]2) +OLS C13 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +OLS N03 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +OLS C11 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +OLS C10 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +OLS S01 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +OLS N02 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +OLS C12 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +OLS C09 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +OLS C08 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +OLS C07 C(CC[5]HH)(CCHH)(H)2 +OLS C06 C(CCHH)2(H)2 +OLS C05 C(CCHH)(CNO)(H)2 +OLS C01 C(CCHH)(NCH)(O) +OLS O01 O(CCN) +OLS N01 N(CCHH)(CCO)(H) +OLS C02 C(CCHH)(NCH)(H)2 +OLS C37 C(CHHN)(CHOO)(H)2 +OLS C04 C(CCHH)(H)(O)2 +OLS O14 O(CCHO) +OLS O03 O(CCHO) +OLS O05 O +OLS O07 O +OLS N07 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +OLS C44 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +OLS C43 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +OLS C42 C[6a](C[6a]C[6a]H)2(H){1|N<2>,2|H<1>} +OLS C41 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +OLS C40 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +OLS N04 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +OLS C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +OLS C21 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +OLS C20 C[6a](C[6a]C[6a]H)2(H){1|N<2>,2|H<1>} +OLS C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +OLS C18 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +OLS O12 O +OLS N06 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +OLS C34 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +OLS C35 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +OLS C30 C[6a](C[6a]C[6a]H)2(H){1|N<2>,2|H<1>} +OLS C29 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +OLS C28 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +OLS O10 O +OLS O15 O +OLS O06 O +OLS O09 O +OLS O08 O +OLS N05 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +OLS C32 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +OLS C33 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +OLS C26 C[6a](C[6a]C[6a]H)2(H){1|N<2>,2|H<1>} +OLS C25 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +OLS C24 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +OLS H1 H(N[5]C[5,5]C[5]) +OLS H2 H(C[5,5]C[5,5]C[5]N[5]) +OLS H3 H(C[5]C[5,5]S[5]H) +OLS H4 H(C[5]C[5,5]S[5]H) +OLS H5 H(N[5]C[5,5]C[5]) +OLS H6 H(C[5,5]C[5,5]C[5]N[5]) +OLS H7 H(C[5]C[5,5]S[5]C) +OLS H8 H(CC[5]CH) +OLS H9 H(CC[5]CH) +OLS H10 H(CCCH) +OLS H11 H(CCCH) +OLS H12 H(CCCH) +OLS H13 H(CCCH) +OLS H14 H(CCCH) +OLS H15 H(CCCH) +OLS H16 H(NCC) +OLS H17 H(CCHN) +OLS H18 H(CCHN) +OLS H19 H(CCCH) +OLS H20 H(CCCH) +OLS H21 H(CCOO) +OLS H22 H(C[6a]C[6a]N[6a]) +OLS H23 H(C[6a]C[6a]2) +OLS H24 H(C[6a]C[6a]2) +OLS H25 H(C[6a]C[6a]2) +OLS H26 H(C[6a]C[6a]N[6a]) +OLS H27 H(C[6a]C[6a]N[6a]) +OLS H28 H(C[6a]C[6a]2) +OLS H29 H(C[6a]C[6a]2) +OLS H30 H(C[6a]C[6a]2) +OLS H31 H(C[6a]C[6a]N[6a]) +OLS H32 H(C[6a]C[6a]N[6a]) +OLS H33 H(C[6a]C[6a]2) +OLS H34 H(C[6a]C[6a]2) +OLS H35 H(C[6a]C[6a]2) +OLS H36 H(C[6a]C[6a]N[6a]) +OLS H41 H(C[6a]C[6a]N[6a]) +OLS H42 H(C[6a]C[6a]2) +OLS H43 H(C[6a]C[6a]2) +OLS H44 H(C[6a]C[6a]2) +OLS H45 H(C[6a]C[6a]N[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +OLS O14 CO2 SINGLE n 2.08 0.05 2.08 0.05 +OLS O03 CO4 SINGLE n 2.08 0.05 2.08 0.05 +OLS CO4 O05 SINGLE n 2.08 0.05 2.08 0.05 +OLS CO4 O07 SINGLE n 2.08 0.05 2.08 0.05 +OLS CO4 N07 SINGLE n 2.12 0.06 2.12 0.06 +OLS CO4 O12 SINGLE n 2.13 0.11 2.13 0.11 +OLS CO4 O15 SINGLE n 2.08 0.05 2.08 0.05 +OLS O05 CO1 SINGLE n 2.08 0.05 2.08 0.05 +OLS O05 CO2 SINGLE n 2.13 0.11 2.13 0.11 +OLS O07 CO1 SINGLE n 2.08 0.05 2.08 0.05 +OLS O07 CO3 SINGLE n 1.92 0.01 1.92 0.01 +OLS CO1 N04 SINGLE n 2.12 0.06 2.12 0.06 +OLS CO1 O10 SINGLE n 2.08 0.05 2.08 0.05 +OLS CO1 O06 SINGLE n 2.13 0.11 2.13 0.11 +OLS CO1 O08 SINGLE n 2.08 0.05 2.08 0.05 +OLS O12 CO3 SINGLE n 1.92 0.01 1.92 0.01 +OLS O12 CO2 SINGLE n 2.08 0.05 2.08 0.05 +OLS CO3 N06 SINGLE n 2.05 0.05 2.05 0.05 +OLS CO3 O06 SINGLE n 1.92 0.01 1.92 0.01 +OLS O06 CO2 SINGLE n 2.08 0.05 2.08 0.05 +OLS CO2 O09 SINGLE n 2.08 0.05 2.08 0.05 +OLS CO2 N05 SINGLE n 2.12 0.06 2.12 0.06 +OLS O04 C13 DOUBLE n 1.240 0.0100 1.240 0.0100 +OLS C13 N03 SINGLE n 1.346 0.0100 1.346 0.0100 +OLS C13 N02 SINGLE n 1.346 0.0100 1.346 0.0100 +OLS N03 C11 SINGLE n 1.447 0.0100 1.447 0.0100 +OLS C11 C10 SINGLE n 1.529 0.0100 1.529 0.0100 +OLS C11 C12 SINGLE n 1.547 0.0194 1.547 0.0194 +OLS C10 S01 SINGLE n 1.787 0.0200 1.787 0.0200 +OLS S01 C09 SINGLE n 1.818 0.0148 1.818 0.0148 +OLS N02 C12 SINGLE n 1.446 0.0100 1.446 0.0100 +OLS C12 C09 SINGLE n 1.556 0.0200 1.556 0.0200 +OLS C09 C08 SINGLE n 1.519 0.0178 1.519 0.0178 +OLS C08 C07 SINGLE n 1.530 0.0100 1.530 0.0100 +OLS C07 C06 SINGLE n 1.521 0.0200 1.521 0.0200 +OLS C06 C05 SINGLE n 1.517 0.0200 1.517 0.0200 +OLS C05 C01 SINGLE n 1.510 0.0100 1.510 0.0100 +OLS C01 O01 DOUBLE n 1.234 0.0183 1.234 0.0183 +OLS C01 N01 SINGLE n 1.338 0.0100 1.338 0.0100 +OLS N01 C02 SINGLE n 1.456 0.0106 1.456 0.0106 +OLS C02 C37 SINGLE n 1.514 0.0200 1.514 0.0200 +OLS C37 C04 SINGLE n 1.510 0.0200 1.510 0.0200 +OLS C04 O14 SINGLE n 1.416 0.0200 1.416 0.0200 +OLS C04 O03 SINGLE n 1.416 0.0200 1.416 0.0200 +OLS N07 C44 DOUBLE y 1.336 0.0200 1.336 0.0200 +OLS N07 C40 SINGLE y 1.336 0.0200 1.336 0.0200 +OLS C44 C43 SINGLE y 1.367 0.0200 1.367 0.0200 +OLS C43 C42 DOUBLE y 1.364 0.0200 1.364 0.0200 +OLS C42 C41 SINGLE y 1.364 0.0200 1.364 0.0200 +OLS C41 C40 DOUBLE y 1.367 0.0200 1.367 0.0200 +OLS N04 C22 DOUBLE y 1.336 0.0200 1.336 0.0200 +OLS N04 C18 SINGLE y 1.336 0.0200 1.336 0.0200 +OLS C22 C21 SINGLE y 1.367 0.0200 1.367 0.0200 +OLS C21 C20 DOUBLE y 1.364 0.0200 1.364 0.0200 +OLS C20 C19 SINGLE y 1.364 0.0200 1.364 0.0200 +OLS C19 C18 DOUBLE y 1.367 0.0200 1.367 0.0200 +OLS N06 C34 DOUBLE y 1.336 0.0200 1.336 0.0200 +OLS N06 C28 SINGLE y 1.336 0.0200 1.336 0.0200 +OLS C34 C35 SINGLE y 1.367 0.0200 1.367 0.0200 +OLS C35 C30 DOUBLE y 1.364 0.0200 1.364 0.0200 +OLS C30 C29 SINGLE y 1.364 0.0200 1.364 0.0200 +OLS C29 C28 DOUBLE y 1.367 0.0200 1.367 0.0200 +OLS N05 C32 DOUBLE y 1.336 0.0200 1.336 0.0200 +OLS N05 C24 SINGLE y 1.336 0.0200 1.336 0.0200 +OLS C32 C33 SINGLE y 1.367 0.0200 1.367 0.0200 +OLS C33 C26 DOUBLE y 1.364 0.0200 1.364 0.0200 +OLS C26 C25 SINGLE y 1.364 0.0200 1.364 0.0200 +OLS C25 C24 DOUBLE y 1.367 0.0200 1.367 0.0200 +OLS N03 H1 SINGLE n 1.013 0.0120 0.863 0.0172 +OLS C11 H2 SINGLE n 1.092 0.0100 0.987 0.0184 +OLS C10 H3 SINGLE n 1.092 0.0100 0.990 0.0100 +OLS C10 H4 SINGLE n 1.092 0.0100 0.990 0.0100 +OLS N02 H5 SINGLE n 1.013 0.0120 0.863 0.0172 +OLS C12 H6 SINGLE n 1.092 0.0100 0.987 0.0184 +OLS C09 H7 SINGLE n 1.092 0.0100 1.000 0.0100 +OLS C08 H8 SINGLE n 1.092 0.0100 0.980 0.0163 +OLS C08 H9 SINGLE n 1.092 0.0100 0.980 0.0163 +OLS C07 H10 SINGLE n 1.092 0.0100 0.982 0.0163 +OLS C07 H11 SINGLE n 1.092 0.0100 0.982 0.0163 +OLS C06 H12 SINGLE n 1.092 0.0100 0.982 0.0161 +OLS C06 H13 SINGLE n 1.092 0.0100 0.982 0.0161 +OLS C05 H14 SINGLE n 1.092 0.0100 0.981 0.0172 +OLS C05 H15 SINGLE n 1.092 0.0100 0.981 0.0172 +OLS N01 H16 SINGLE n 1.013 0.0120 0.874 0.0200 +OLS C02 H17 SINGLE n 1.092 0.0100 0.979 0.0175 +OLS C02 H18 SINGLE n 1.092 0.0100 0.979 0.0175 +OLS C37 H19 SINGLE n 1.092 0.0100 0.984 0.0168 +OLS C37 H20 SINGLE n 1.092 0.0100 0.984 0.0168 +OLS C04 H21 SINGLE n 1.092 0.0100 0.973 0.0153 +OLS C44 H22 SINGLE n 1.085 0.0150 0.942 0.0182 +OLS C43 H23 SINGLE n 1.085 0.0150 0.943 0.0187 +OLS C42 H24 SINGLE n 1.085 0.0150 0.942 0.0167 +OLS C41 H25 SINGLE n 1.085 0.0150 0.943 0.0187 +OLS C40 H26 SINGLE n 1.085 0.0150 0.942 0.0182 +OLS C22 H27 SINGLE n 1.085 0.0150 0.942 0.0182 +OLS C21 H28 SINGLE n 1.085 0.0150 0.943 0.0187 +OLS C20 H29 SINGLE n 1.085 0.0150 0.942 0.0167 +OLS C19 H30 SINGLE n 1.085 0.0150 0.943 0.0187 +OLS C18 H31 SINGLE n 1.085 0.0150 0.942 0.0182 +OLS C34 H32 SINGLE n 1.085 0.0150 0.942 0.0182 +OLS C35 H33 SINGLE n 1.085 0.0150 0.943 0.0187 +OLS C30 H34 SINGLE n 1.085 0.0150 0.942 0.0167 +OLS C29 H35 SINGLE n 1.085 0.0150 0.943 0.0187 +OLS C28 H36 SINGLE n 1.085 0.0150 0.942 0.0182 +OLS C32 H41 SINGLE n 1.085 0.0150 0.942 0.0182 +OLS C33 H42 SINGLE n 1.085 0.0150 0.943 0.0187 +OLS C26 H43 SINGLE n 1.085 0.0150 0.942 0.0167 +OLS C25 H44 SINGLE n 1.085 0.0150 0.943 0.0187 +OLS C24 H45 SINGLE n 1.085 0.0150 0.942 0.0182 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +OLS CO2 O14 C04 109.47 5.0 +OLS CO2 O05 CO4 109.47 5.0 +OLS CO2 O05 CO1 109.47 5.0 +OLS CO2 O12 CO4 109.47 5.0 +OLS CO2 O12 CO3 109.47 5.0 +OLS CO2 O06 CO1 109.47 5.0 +OLS CO2 O06 CO3 109.47 5.0 +OLS CO2 N05 C32 121.5285 5.0 +OLS CO2 N05 C24 121.5285 5.0 +OLS CO4 O03 C04 109.47 5.0 +OLS CO4 O05 CO1 109.47 5.0 +OLS CO4 O07 CO1 109.47 5.0 +OLS CO4 O07 CO3 109.47 5.0 +OLS CO4 N07 C44 121.5285 5.0 +OLS CO4 N07 C40 121.5285 5.0 +OLS CO4 O12 CO3 109.47 5.0 +OLS CO1 O07 CO3 109.47 5.0 +OLS CO1 N04 C22 121.5285 5.0 +OLS CO1 N04 C18 121.5285 5.0 +OLS CO1 O06 CO3 109.47 5.0 +OLS CO3 N06 C34 121.5285 5.0 +OLS CO3 N06 C28 121.5285 5.0 +OLS O04 C13 N03 125.896 1.55 +OLS O04 C13 N02 125.896 1.55 +OLS N03 C13 N02 108.208 1.50 +OLS C13 N03 C11 113.758 1.58 +OLS C13 N03 H1 121.984 3.00 +OLS C11 N03 H1 124.258 3.00 +OLS N03 C11 C10 114.000 3.00 +OLS N03 C11 C12 102.833 1.50 +OLS N03 C11 H2 110.185 1.50 +OLS C10 C11 C12 108.476 3.00 +OLS C10 C11 H2 110.608 1.50 +OLS C12 C11 H2 110.728 1.50 +OLS C11 C10 S01 106.405 3.00 +OLS C11 C10 H3 110.391 1.50 +OLS C11 C10 H4 110.391 1.50 +OLS S01 C10 H3 110.460 1.50 +OLS S01 C10 H4 110.460 1.50 +OLS H3 C10 H4 108.555 1.50 +OLS C10 S01 C09 89.912 3.00 +OLS C13 N02 C12 113.758 1.58 +OLS C13 N02 H5 121.984 3.00 +OLS C12 N02 H5 124.258 3.00 +OLS C11 C12 N02 102.833 1.50 +OLS C11 C12 C09 108.461 1.50 +OLS C11 C12 H6 110.728 1.50 +OLS N02 C12 C09 114.000 3.00 +OLS N02 C12 H6 110.185 1.50 +OLS C09 C12 H6 110.742 1.50 +OLS S01 C09 C12 104.439 3.00 +OLS S01 C09 C08 112.468 3.00 +OLS S01 C09 H7 107.905 1.50 +OLS C12 C09 C08 115.638 3.00 +OLS C12 C09 H7 108.008 1.50 +OLS C08 C09 H7 107.958 1.50 +OLS C09 C08 C07 114.367 3.00 +OLS C09 C08 H8 108.636 1.50 +OLS C09 C08 H9 108.636 1.50 +OLS C07 C08 H8 108.645 1.50 +OLS C07 C08 H9 108.645 1.50 +OLS H8 C08 H9 107.591 1.50 +OLS C08 C07 C06 112.579 3.00 +OLS C08 C07 H10 109.093 1.50 +OLS C08 C07 H11 109.093 1.50 +OLS C06 C07 H10 108.661 1.50 +OLS C06 C07 H11 108.661 1.50 +OLS H10 C07 H11 107.572 1.94 +OLS C07 C06 C05 113.986 3.00 +OLS C07 C06 H12 108.606 1.80 +OLS C07 C06 H13 108.606 1.80 +OLS C05 C06 H12 108.843 1.50 +OLS C05 C06 H13 108.843 1.50 +OLS H12 C06 H13 107.566 1.82 +OLS C06 C05 C01 112.779 1.69 +OLS C06 C05 H14 108.951 1.50 +OLS C06 C05 H15 108.951 1.50 +OLS C01 C05 H14 108.933 1.50 +OLS C01 C05 H15 108.933 1.50 +OLS H14 C05 H15 107.827 1.56 +OLS C05 C01 O01 121.605 1.50 +OLS C05 C01 N01 116.724 2.00 +OLS O01 C01 N01 121.672 1.50 +OLS C01 N01 C02 124.354 3.00 +OLS C01 N01 H16 117.506 3.00 +OLS C02 N01 H16 118.140 3.00 +OLS N01 C02 C37 112.200 2.75 +OLS N01 C02 H17 108.989 1.50 +OLS N01 C02 H18 108.989 1.50 +OLS C37 C02 H17 109.155 1.50 +OLS C37 C02 H18 109.155 1.50 +OLS H17 C02 H18 107.932 1.94 +OLS C02 C37 C04 113.014 3.00 +OLS C02 C37 H19 108.801 1.50 +OLS C02 C37 H20 108.801 1.50 +OLS C04 C37 H19 108.779 1.50 +OLS C04 C37 H20 108.779 1.50 +OLS H19 C37 H20 107.693 2.03 +OLS C37 C04 O14 108.583 3.00 +OLS C37 C04 O03 108.583 3.00 +OLS C37 C04 H21 109.541 1.50 +OLS O14 C04 O03 107.236 3.00 +OLS O14 C04 H21 109.287 3.00 +OLS O03 C04 H21 109.287 3.00 +OLS C44 N07 C40 116.943 2.24 +OLS N07 C44 C43 123.214 2.84 +OLS N07 C44 H22 118.179 1.50 +OLS C43 C44 H22 118.607 1.50 +OLS C44 C43 C42 118.687 1.50 +OLS C44 C43 H23 120.589 1.50 +OLS C42 C43 H23 120.724 1.50 +OLS C43 C42 C41 119.256 3.00 +OLS C43 C42 H24 120.372 1.50 +OLS C41 C42 H24 120.372 1.50 +OLS C42 C41 C40 118.687 1.50 +OLS C42 C41 H25 120.724 1.50 +OLS C40 C41 H25 120.589 1.50 +OLS N07 C40 C41 123.214 2.84 +OLS N07 C40 H26 118.179 1.50 +OLS C41 C40 H26 118.607 1.50 +OLS C22 N04 C18 116.943 2.24 +OLS N04 C22 C21 123.214 2.84 +OLS N04 C22 H27 118.179 1.50 +OLS C21 C22 H27 118.607 1.50 +OLS C22 C21 C20 118.687 1.50 +OLS C22 C21 H28 120.589 1.50 +OLS C20 C21 H28 120.724 1.50 +OLS C21 C20 C19 119.256 3.00 +OLS C21 C20 H29 120.372 1.50 +OLS C19 C20 H29 120.372 1.50 +OLS C20 C19 C18 118.687 1.50 +OLS C20 C19 H30 120.724 1.50 +OLS C18 C19 H30 120.589 1.50 +OLS N04 C18 C19 123.214 2.84 +OLS N04 C18 H31 118.179 1.50 +OLS C19 C18 H31 118.607 1.50 +OLS C34 N06 C28 116.943 2.24 +OLS N06 C34 C35 123.214 2.84 +OLS N06 C34 H32 118.179 1.50 +OLS C35 C34 H32 118.607 1.50 +OLS C34 C35 C30 118.687 1.50 +OLS C34 C35 H33 120.589 1.50 +OLS C30 C35 H33 120.724 1.50 +OLS C35 C30 C29 119.256 3.00 +OLS C35 C30 H34 120.372 1.50 +OLS C29 C30 H34 120.372 1.50 +OLS C30 C29 C28 118.687 1.50 +OLS C30 C29 H35 120.724 1.50 +OLS C28 C29 H35 120.589 1.50 +OLS N06 C28 C29 123.214 2.84 +OLS N06 C28 H36 118.179 1.50 +OLS C29 C28 H36 118.607 1.50 +OLS C32 N05 C24 116.943 2.24 +OLS N05 C32 C33 123.214 2.84 +OLS N05 C32 H41 118.179 1.50 +OLS C33 C32 H41 118.607 1.50 +OLS C32 C33 C26 118.687 1.50 +OLS C32 C33 H42 120.589 1.50 +OLS C26 C33 H42 120.724 1.50 +OLS C33 C26 C25 119.256 3.00 +OLS C33 C26 H43 120.372 1.50 +OLS C25 C26 H43 120.372 1.50 +OLS C26 C25 C24 118.687 1.50 +OLS C26 C25 H44 120.724 1.50 +OLS C24 C25 H44 120.589 1.50 +OLS N05 C24 C25 123.214 2.84 +OLS N05 C24 H45 118.179 1.50 +OLS C25 C24 H45 118.607 1.50 +OLS O05 CO1 O07 90.03 7.61 +OLS O05 CO1 O06 89.04 8.39 +OLS O05 CO1 O08 90.03 7.61 +OLS O05 CO1 N04 91.09 7.65 +OLS O05 CO1 O10 170.62 9.34 +OLS O07 CO1 O06 89.04 8.39 +OLS O07 CO1 O08 170.62 9.34 +OLS O07 CO1 N04 91.09 7.65 +OLS O07 CO1 O10 90.03 7.61 +OLS O06 CO1 O08 89.04 8.39 +OLS O06 CO1 N04 174.98 11.91 +OLS O06 CO1 O10 89.04 8.39 +OLS O08 CO1 N04 91.09 7.65 +OLS O08 CO1 O10 90.03 7.61 +OLS N04 CO1 O10 91.09 7.65 +OLS N05 CO2 O09 91.09 7.65 +OLS N05 CO2 O14 91.09 7.65 +OLS N05 CO2 O05 174.98 11.91 +OLS N05 CO2 O12 91.09 7.65 +OLS N05 CO2 O06 91.09 7.65 +OLS O09 CO2 O14 90.03 7.61 +OLS O09 CO2 O05 89.04 8.39 +OLS O09 CO2 O12 170.62 9.34 +OLS O09 CO2 O06 90.03 7.61 +OLS O14 CO2 O05 89.04 8.39 +OLS O14 CO2 O12 90.03 7.61 +OLS O14 CO2 O06 170.62 9.34 +OLS O05 CO2 O12 89.04 8.39 +OLS O05 CO2 O06 89.04 8.39 +OLS O12 CO2 O06 90.03 7.61 +OLS N06 CO3 O07 110.67 17.6 +OLS N06 CO3 O12 105.29 12.88 +OLS N06 CO3 O06 110.67 17.6 +OLS O07 CO3 O12 103.25 15.31 +OLS O07 CO3 O06 109.03 17.81 +OLS O12 CO3 O06 103.25 15.31 +OLS O03 CO4 O05 90.03 7.61 +OLS O03 CO4 O07 170.62 9.34 +OLS O03 CO4 O12 89.04 8.39 +OLS O03 CO4 O15 90.03 7.61 +OLS O03 CO4 N07 91.09 7.65 +OLS O05 CO4 O07 90.03 7.61 +OLS O05 CO4 O12 89.04 8.39 +OLS O05 CO4 O15 170.62 9.34 +OLS O05 CO4 N07 91.09 7.65 +OLS O07 CO4 O12 89.04 8.39 +OLS O07 CO4 O15 90.03 7.61 +OLS O07 CO4 N07 91.09 7.65 +OLS O12 CO4 O15 89.04 8.39 +OLS O12 CO4 N07 174.98 11.91 +OLS O15 CO4 N07 91.09 7.65 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +OLS sp3_sp3_1 C05 C06 C07 C08 180.000 10.0 3 +OLS sp3_sp3_2 C01 C05 C06 C07 180.000 10.0 3 +OLS sp2_sp3_1 O01 C01 C05 C06 120.000 20.0 6 +OLS sp2_sp2_1 C05 C01 N01 C02 180.000 5.0 2 +OLS sp2_sp3_2 C01 N01 C02 C37 120.000 20.0 6 +OLS sp3_sp3_3 N01 C02 C37 C04 180.000 10.0 3 +OLS sp3_sp3_4 O14 C04 C37 C02 60.000 10.0 3 +OLS sp2_sp2_2 O04 C13 N03 C11 180.000 5.0 1 +OLS sp2_sp2_3 O04 C13 N02 C12 180.000 5.0 1 +OLS const_0 C43 C44 N07 C40 0.000 0.0 1 +OLS const_1 C41 C40 N07 C44 0.000 0.0 1 +OLS const_2 C42 C43 C44 N07 0.000 0.0 1 +OLS const_3 C41 C42 C43 C44 0.000 0.0 1 +OLS const_4 C40 C41 C42 C43 0.000 0.0 1 +OLS const_5 N07 C40 C41 C42 0.000 0.0 1 +OLS const_6 C21 C22 N04 C18 0.000 0.0 1 +OLS const_7 C19 C18 N04 C22 0.000 0.0 1 +OLS sp2_sp3_3 C13 N03 C11 C10 120.000 20.0 6 +OLS const_8 C20 C21 C22 N04 0.000 0.0 1 +OLS const_9 C19 C20 C21 C22 0.000 0.0 1 +OLS const_10 C18 C19 C20 C21 0.000 0.0 1 +OLS const_11 N04 C18 C19 C20 0.000 0.0 1 +OLS const_12 C35 C34 N06 C28 0.000 0.0 1 +OLS const_13 C29 C28 N06 C34 0.000 0.0 1 +OLS const_14 N06 C34 C35 C30 0.000 0.0 1 +OLS const_15 C29 C30 C35 C34 0.000 0.0 1 +OLS const_16 C28 C29 C30 C35 0.000 0.0 1 +OLS sp3_sp3_5 S01 C10 C11 N03 180.000 10.0 3 +OLS sp3_sp3_6 N03 C11 C12 N02 60.000 10.0 3 +OLS const_17 N06 C28 C29 C30 0.000 0.0 1 +OLS const_18 C33 C32 N05 C24 0.000 0.0 1 +OLS const_19 C25 C24 N05 C32 0.000 0.0 1 +OLS const_20 N05 C32 C33 C26 0.000 0.0 1 +OLS const_21 C25 C26 C33 C32 0.000 0.0 1 +OLS sp3_sp3_7 C11 C10 S01 C09 -60.000 10.0 3 +OLS const_22 C24 C25 C26 C33 0.000 0.0 1 +OLS const_23 N05 C24 C25 C26 0.000 0.0 1 +OLS sp3_sp3_8 C08 C09 S01 C10 -60.000 10.0 3 +OLS sp2_sp3_4 C13 N02 C12 C11 0.000 20.0 6 +OLS sp3_sp3_9 C08 C09 C12 C11 180.000 10.0 3 +OLS sp3_sp3_10 C07 C08 C09 S01 180.000 10.0 3 +OLS sp3_sp3_11 C06 C07 C08 C09 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +OLS chir_1 C11 N03 C10 C12 negative +OLS chir_2 C12 N02 C09 C11 positive +OLS chir_3 C09 S01 C12 C08 positive +OLS chir_4 C04 O14 O03 C37 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +OLS plan-10 CO2 0.060 +OLS plan-10 N05 0.060 +OLS plan-10 C32 0.060 +OLS plan-10 C24 0.060 +OLS plan-11 CO4 0.060 +OLS plan-11 N07 0.060 +OLS plan-11 C44 0.060 +OLS plan-11 C40 0.060 +OLS plan-12 CO1 0.060 +OLS plan-12 N04 0.060 +OLS plan-12 C22 0.060 +OLS plan-12 C18 0.060 +OLS plan-13 CO3 0.060 +OLS plan-13 N06 0.060 +OLS plan-13 C34 0.060 +OLS plan-13 C28 0.060 +OLS plan-1 C40 0.020 +OLS plan-1 C41 0.020 +OLS plan-1 C42 0.020 +OLS plan-1 C43 0.020 +OLS plan-1 C44 0.020 +OLS plan-1 H22 0.020 +OLS plan-1 H23 0.020 +OLS plan-1 H24 0.020 +OLS plan-1 H25 0.020 +OLS plan-1 H26 0.020 +OLS plan-1 N07 0.020 +OLS plan-2 C18 0.020 +OLS plan-2 C19 0.020 +OLS plan-2 C20 0.020 +OLS plan-2 C21 0.020 +OLS plan-2 C22 0.020 +OLS plan-2 H27 0.020 +OLS plan-2 H28 0.020 +OLS plan-2 H29 0.020 +OLS plan-2 H30 0.020 +OLS plan-2 H31 0.020 +OLS plan-2 N04 0.020 +OLS plan-3 C28 0.020 +OLS plan-3 C29 0.020 +OLS plan-3 C30 0.020 +OLS plan-3 C34 0.020 +OLS plan-3 C35 0.020 +OLS plan-3 H32 0.020 +OLS plan-3 H33 0.020 +OLS plan-3 H34 0.020 +OLS plan-3 H35 0.020 +OLS plan-3 H36 0.020 +OLS plan-3 N06 0.020 +OLS plan-4 C24 0.020 +OLS plan-4 C25 0.020 +OLS plan-4 C26 0.020 +OLS plan-4 C32 0.020 +OLS plan-4 C33 0.020 +OLS plan-4 H41 0.020 +OLS plan-4 H42 0.020 +OLS plan-4 H43 0.020 +OLS plan-4 H44 0.020 +OLS plan-4 H45 0.020 +OLS plan-4 N05 0.020 +OLS plan-5 C13 0.020 +OLS plan-5 N02 0.020 +OLS plan-5 N03 0.020 +OLS plan-5 O04 0.020 +OLS plan-6 C11 0.020 +OLS plan-6 C13 0.020 +OLS plan-6 H1 0.020 +OLS plan-6 N03 0.020 +OLS plan-7 C12 0.020 +OLS plan-7 C13 0.020 +OLS plan-7 H5 0.020 +OLS plan-7 N02 0.020 +OLS plan-8 C01 0.020 +OLS plan-8 C05 0.020 +OLS plan-8 N01 0.020 +OLS plan-8 O01 0.020 +OLS plan-9 C01 0.020 +OLS plan-9 C02 0.020 +OLS plan-9 H16 0.020 +OLS plan-9 N01 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +OLS ring-1 C13 NO +OLS ring-1 N03 NO +OLS ring-1 C11 NO +OLS ring-1 N02 NO +OLS ring-1 C12 NO +OLS ring-2 N07 YES +OLS ring-2 C44 YES +OLS ring-2 C43 YES +OLS ring-2 C42 YES +OLS ring-2 C41 YES +OLS ring-2 C40 YES +OLS ring-3 N04 YES +OLS ring-3 C22 YES +OLS ring-3 C21 YES +OLS ring-3 C20 YES +OLS ring-3 C19 YES +OLS ring-3 C18 YES +OLS ring-4 N06 YES +OLS ring-4 C34 YES +OLS ring-4 C35 YES +OLS ring-4 C30 YES +OLS ring-4 C29 YES +OLS ring-4 C28 YES +OLS ring-5 C11 NO +OLS ring-5 C10 NO +OLS ring-5 S01 NO +OLS ring-5 C12 NO +OLS ring-5 C09 NO +OLS ring-6 N05 YES +OLS ring-6 C32 YES +OLS ring-6 C33 YES +OLS ring-6 C26 YES +OLS ring-6 C25 YES +OLS ring-6 C24 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OLS acedrg 311 'dictionary generator' +OLS 'acedrg_database' 12 'data source' +OLS rdkit 2019.09.1 'Chemoinformatics tool' +OLS servalcat 0.4.93 'optimization tool' +OLS metalCoord 0.1.63 'metal coordination analysis' diff --git a/o/OMO.cif b/o/OMO.cif index 39951ed2a..e3f1ace72 100644 --- a/o/OMO.cif +++ b/o/OMO.cif @@ -7,24 +7,25 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -OMO OMO 'MO(VI)(=O)(OH)2 CLUSTER ' NON-POLYMER 6 4 . +OMO OMO "MO(VI)(=O)(OH)2 CLUSTER" NON-POLYMER 5 3 . data_comp_OMO loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -OMO OM2 O OH1 0.000 97.169 142.526 147.265 -OMO HO2 H H 0.000 96.897 141.631 147.305 -OMO MO MO MO 6.000 96.336 143.565 146.070 -OMO OM1 O O 0.000 96.975 145.139 146.158 -OMO OR1 O OH1 0.000 96.962 142.786 144.565 -OMO HO1 H H 0.000 96.682 141.906 144.395 +OMO MO MO MO MO 4.00 96.216 143.579 146.044 +OMO OM1 OM1 O O -1 97.149 144.945 146.169 +OMO OR1 OR1 O O -1 97.114 143.083 144.740 +OMO OM2 OM2 O O -1 97.253 142.777 147.063 +OMO HO1 HO1 H H 0 96.584 142.841 144.099 +OMO HO2 HO2 H H 0 96.796 142.322 147.641 loop_ _chem_comp_tree.comp_id @@ -32,27 +33,38 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -OMO OM2 n/a MO START -OMO HO2 OM2 . . -OMO MO OM2 OR1 . -OMO OM1 MO . . -OMO OR1 MO HO1 . -OMO HO1 OR1 . END +OMO OM2 n/a MO START +OMO HO2 OM2 . . +OMO MO OM2 OR1 . +OMO OM1 MO . . +OMO OR1 MO HO1 . +OMO HO1 OR1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +OMO OM1 O +OMO OR1 O(H) +OMO OM2 O(H) +OMO HO1 H(O) +OMO HO2 H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -OMO OM1 MO double 1.865 0.020 1.865 0.020 -OMO OR1 MO single 2.059 0.020 2.059 0.020 -OMO MO OM2 single 2.059 0.020 2.059 0.020 -OMO HO1 OR1 single 0.970 0.012 0.967 0.020 -OMO HO2 OM2 single 0.970 0.012 0.967 0.020 +OMO OM1 MO SINGLE n 1.66 0.02 1.66 0.02 +OMO MO OR1 SINGLE n 1.66 0.02 1.66 0.02 +OMO MO OM2 SINGLE n 1.66 0.02 1.66 0.02 +OMO OR1 HO1 SINGLE n 0.972 0.0180 0.866 0.0200 +OMO OM2 HO2 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -61,21 +73,19 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -OMO HO2 OM2 MO 120.000 3.000 -OMO OM2 MO OM1 90.000 3.000 -OMO OM2 MO OR1 90.000 3.000 -OMO OM1 MO OR1 90.000 3.000 -OMO MO OR1 HO1 120.000 3.000 +OMO MO OR1 HO1 109.47 5.0 +OMO MO OM2 HO2 109.47 5.0 +OMO OM1 MO OR1 90.0 5.0 +OMO OM1 MO OM2 90.0 5.0 +OMO OR1 MO OM2 90.0 5.0 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -OMO var_1 HO2 OM2 MO OR1 -67.360 20.000 1 -OMO var_2 OM2 MO OR1 HO1 66.659 20.000 1 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OMO acedrg 311 'dictionary generator' +OMO 'acedrg_database' 12 'data source' +OMO rdkit 2019.09.1 'Chemoinformatics tool' +OMO servalcat 0.4.93 'optimization tool' +OMO metalCoord 0.1.63 'metal coordination analysis' diff --git a/o/ONP.cif b/o/ONP.cif index b89dbdfd6..46c937b99 100644 --- a/o/ONP.cif +++ b/o/ONP.cif @@ -7,52 +7,53 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ONP ONP 'O-NITROPHENYL AMINOETHYLDIPHOSPHATE ' NON-POLYMER 34 25 . +ONP ONP "O-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORIDE" NON-POLYMER 33 24 . data_comp_ONP loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ONP O2B O O -1.000 0.000 0.000 0.000 -ONP N2 N N 1.000 0.693 -0.895 -0.601 -ONP O2A O O 0.000 0.365 -1.563 -1.577 -ONP C2 C CR6 0.000 2.015 -1.213 -0.027 -ONP C3 C CR16 0.000 2.835 -2.165 -0.624 -ONP H3 H H 0.000 2.504 -2.687 -1.513 -ONP C4 C CR16 0.000 4.097 -2.446 -0.066 -ONP H4 H H 0.000 4.774 -3.146 -0.540 -ONP C5 C CR16 0.000 4.448 -1.798 1.110 -ONP H5 H H 0.000 5.401 -2.025 1.572 -ONP C6 C CR16 0.000 3.595 -0.847 1.723 -ONP H6 H H 0.000 3.888 -0.370 2.650 -ONP C1 C CR6 0.000 2.411 -0.540 1.140 -ONP NA3 N NH1 0.000 1.556 0.401 1.758 -ONP HNA1 H H 0.000 0.632 0.639 1.427 -ONP CA2 C CH2 0.000 2.178 0.973 2.918 -ONP HA21 H H 0.000 3.047 1.565 2.620 -ONP HA22 H H 0.000 2.496 0.179 3.598 -ONP CA1 C CH2 0.000 1.175 1.863 3.614 -ONP HA11 H H 0.000 1.690 2.503 4.334 -ONP HA12 H H 0.000 0.439 1.248 4.136 -ONP OE2 O O2 0.000 0.523 2.666 2.651 -ONP PA P P 0.000 0.099 4.158 3.077 -ONP OA1 O OP -0.500 -0.689 4.678 1.933 -ONP OA2 O OP -0.500 1.292 4.995 3.356 -ONP OA3 O O2 0.000 -0.772 4.108 4.383 -ONP PB P P 0.000 -1.698 5.246 5.055 -ONP OB1 O OP -0.500 -3.091 4.736 5.043 -ONP OB2 O OP -0.500 -1.512 6.471 4.241 -ONP OB3 O O2 0.000 -1.118 5.387 6.551 -ONP BE BE BE -1.000 -0.922 6.669 7.478 -ONP F1 F F 0.000 -2.247 6.939 8.138 -ONP F2 F F 0.000 -0.597 7.847 6.620 -ONP F3 F F 0.000 0.226 6.401 8.427 +ONP BE BE BE BE 4.00 32.402 58.076 22.791 +ONP F1 F1 F F -1 31.262 57.044 22.589 +ONP F2 F2 F F -1 32.210 59.260 21.809 +ONP F3 F3 F F -1 32.344 58.612 24.244 +ONP PB PB P P 0 33.922 56.707 21.180 +ONP OB1 OB1 O O 0 33.339 55.308 21.190 +ONP OB2 OB2 O OP -1 33.351 57.570 20.072 +ONP OB3 OB3 O OP -1 33.855 57.377 22.540 +ONP OA3 OA3 O O2 0 35.497 56.534 20.844 +ONP PA PA P P 0 36.535 57.441 20.028 +ONP OA1 OA1 O OP -1 36.143 57.430 18.596 +ONP OA2 OA2 O O 0 36.667 58.757 20.704 +ONP OE2 OE2 O O2 0 37.891 56.610 20.175 +ONP NA3 NA3 N NH1 0 40.815 56.208 20.436 +ONP CA2 CA2 C CH2 0 39.952 56.933 21.367 +ONP CA1 CA1 C CH2 0 38.535 56.412 21.435 +ONP C1 C1 C CR6 0 42.176 56.159 20.351 +ONP C6 C6 C CR16 0 43.010 56.938 21.213 +ONP C5 C5 C CR16 0 44.385 56.890 21.133 +ONP C4 C4 C CR16 0 45.008 56.080 20.214 +ONP C3 C3 C CR16 0 44.265 55.303 19.356 +ONP C2 C2 C CR6 0 42.867 55.323 19.404 +ONP N2 N2 N NH0 1 42.145 54.454 18.443 +ONP O2A O2A O O 0 42.776 53.759 17.656 +ONP O2B O2B O OC -1 40.922 54.454 18.461 +ONP HNA1 HNA1 H H 0 40.405 55.739 19.818 +ONP HA21 HA21 H H 0 39.925 57.881 21.103 +ONP HA22 HA22 H H 0 40.340 56.887 22.270 +ONP HA11 HA11 H H 0 38.546 55.452 21.651 +ONP HA12 HA12 H H 0 38.042 56.888 22.143 +ONP H6 H6 H H 0 42.613 57.504 21.854 +ONP H5 H5 H H 0 44.902 57.420 21.718 +ONP H4 H4 H H 0 45.949 56.056 20.169 +ONP H3 H3 H H 0 44.708 54.753 18.731 loop_ _chem_comp_tree.comp_id @@ -60,85 +61,124 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -ONP O2B n/a N2 START -ONP N2 O2B C2 . -ONP O2A N2 . . -ONP C2 N2 C1 . -ONP C3 C2 C4 . -ONP H3 C3 . . -ONP C4 C3 C5 . -ONP H4 C4 . . -ONP C5 C4 C6 . -ONP H5 C5 . . -ONP C6 C5 H6 . -ONP H6 C6 . . -ONP C1 C2 NA3 . -ONP NA3 C1 CA2 . -ONP HNA1 NA3 . . -ONP CA2 NA3 CA1 . -ONP HA21 CA2 . . -ONP HA22 CA2 . . -ONP CA1 CA2 OE2 . -ONP HA11 CA1 . . -ONP HA12 CA1 . . -ONP OE2 CA1 PA . -ONP PA OE2 OA3 . -ONP OA1 PA . . -ONP OA2 PA . . -ONP OA3 PA PB . -ONP PB OA3 OB3 . -ONP OB1 PB . . -ONP OB2 PB . . -ONP OB3 PB BE . -ONP BE OB3 F3 . -ONP F1 BE . . -ONP F2 BE . . -ONP F3 BE . END -ONP C1 C6 . ADD +ONP O2B n/a N2 START +ONP N2 O2B C2 . +ONP O2A N2 . . +ONP C2 N2 C1 . +ONP C3 C2 C4 . +ONP H3 C3 . . +ONP C4 C3 C5 . +ONP H4 C4 . . +ONP C5 C4 C6 . +ONP H5 C5 . . +ONP C6 C5 H6 . +ONP H6 C6 . . +ONP C1 C2 NA3 . +ONP NA3 C1 CA2 . +ONP HNA1 NA3 . . +ONP CA2 NA3 CA1 . +ONP HA21 CA2 . . +ONP HA22 CA2 . . +ONP CA1 CA2 OE2 . +ONP HA11 CA1 . . +ONP HA12 CA1 . . +ONP OE2 CA1 PA . +ONP PA OE2 OA3 . +ONP OA1 PA . . +ONP OA2 PA . . +ONP OA3 PA PB . +ONP PB OA3 OB3 . +ONP OB1 PB . . +ONP OB2 PB . . +ONP OB3 PB BE . +ONP BE OB3 F3 . +ONP F1 BE . . +ONP F2 BE . . +ONP F3 BE . END +ONP C1 C6 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ONP F1 F +ONP F2 F +ONP F3 F +ONP PB P(OP)(O)3 +ONP OB1 O(PO3) +ONP OB2 O(PO3) +ONP OB3 O(PO3) +ONP OA3 O(PO3)2 +ONP PA P(OC)(OP)(O)2 +ONP OA1 O(PO3) +ONP OA2 O(PO3) +ONP OE2 O(CCHH)(PO3) +ONP NA3 N(C[6a]C[6a]2)(CCHH)(H) +ONP CA2 C(NC[6a]H)(CHHO)(H)2 +ONP CA1 C(CHHN)(OP)(H)2 +ONP C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NCH){1|C<3>,2|H<1>} +ONP C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +ONP C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +ONP C4 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +ONP C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +ONP C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NOO){1|C<3>,2|H<1>} +ONP N2 N(C[6a]C[6a]2)(O)2 +ONP O2A O(NC[6a]O) +ONP O2B O(NC[6a]O) +ONP HNA1 H(NC[6a]C) +ONP HA21 H(CCHN) +ONP HA22 H(CCHN) +ONP HA11 H(CCHO) +ONP HA12 H(CCHO) +ONP H6 H(C[6a]C[6a]2) +ONP H5 H(C[6a]C[6a]2) +ONP H4 H(C[6a]C[6a]2) +ONP H3 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ONP F1 BE single 1.765 0.020 1.765 0.020 -ONP F2 BE single 1.765 0.020 1.765 0.020 -ONP F3 BE single 1.765 0.020 1.765 0.020 -ONP BE OB3 single 1.750 0.020 1.750 0.020 -ONP OB1 PB deloc 1.510 0.020 1.510 0.020 -ONP OB2 PB deloc 1.510 0.020 1.510 0.020 -ONP OB3 PB single 1.610 0.020 1.610 0.020 -ONP PB OA3 single 1.610 0.020 1.610 0.020 -ONP OA3 PA single 1.610 0.020 1.610 0.020 -ONP OA1 PA deloc 1.510 0.020 1.510 0.020 -ONP OA2 PA deloc 1.510 0.020 1.510 0.020 -ONP PA OE2 single 1.610 0.020 1.610 0.020 -ONP OE2 CA1 single 1.426 0.020 1.426 0.020 -ONP CA2 NA3 single 1.450 0.020 1.450 0.020 -ONP NA3 C1 single 1.350 0.020 1.350 0.020 -ONP HNA1 NA3 single 1.016 0.010 0.899 0.007 -ONP CA1 CA2 single 1.524 0.020 1.524 0.020 -ONP HA21 CA2 single 1.089 0.010 0.989 0.005 -ONP HA22 CA2 single 1.089 0.010 0.989 0.005 -ONP HA11 CA1 single 1.089 0.010 0.989 0.005 -ONP HA12 CA1 single 1.089 0.010 0.989 0.005 -ONP C1 C6 double 1.390 0.020 1.390 0.020 -ONP C1 C2 single 1.487 0.020 1.487 0.020 -ONP C6 C5 single 1.390 0.020 1.390 0.020 -ONP H6 C6 single 1.082 0.013 0.975 0.010 -ONP C5 C4 double 1.390 0.020 1.390 0.020 -ONP H5 C5 single 1.082 0.013 0.975 0.010 -ONP C4 C3 single 1.390 0.020 1.390 0.020 -ONP H4 C4 single 1.082 0.013 0.975 0.010 -ONP C3 C2 double 1.390 0.020 1.390 0.020 -ONP H3 C3 single 1.082 0.013 0.975 0.010 -ONP C2 N2 single 1.400 0.020 1.400 0.020 -ONP O2A N2 double 1.220 0.020 1.220 0.020 -ONP N2 O2B single 1.400 0.020 1.400 0.020 +ONP BE F1 SINGLE n 1.55 0.03 1.55 0.03 +ONP BE F2 SINGLE n 1.55 0.03 1.55 0.03 +ONP BE F3 SINGLE n 1.55 0.03 1.55 0.03 +ONP BE OB3 SINGLE n 1.63 0.03 1.63 0.03 +ONP PB OB1 DOUBLE n 1.516 0.0200 1.516 0.0200 +ONP PB OB2 SINGLE n 1.516 0.0200 1.516 0.0200 +ONP PB OB3 SINGLE n 1.516 0.0200 1.516 0.0200 +ONP PB OA3 SINGLE n 1.620 0.0143 1.620 0.0143 +ONP OA3 PA SINGLE n 1.601 0.0120 1.601 0.0120 +ONP PA OA1 SINGLE n 1.485 0.0100 1.485 0.0100 +ONP PA OA2 DOUBLE n 1.485 0.0100 1.485 0.0100 +ONP PA OE2 SINGLE n 1.592 0.0137 1.592 0.0137 +ONP OE2 CA1 SINGLE n 1.421 0.0188 1.421 0.0188 +ONP NA3 CA2 SINGLE n 1.454 0.0100 1.454 0.0100 +ONP NA3 C1 SINGLE n 1.345 0.0131 1.345 0.0131 +ONP CA2 CA1 SINGLE n 1.509 0.0127 1.509 0.0127 +ONP C1 C6 DOUBLE y 1.412 0.0149 1.412 0.0149 +ONP C1 C2 SINGLE y 1.430 0.0100 1.430 0.0100 +ONP C6 C5 SINGLE y 1.380 0.0132 1.380 0.0132 +ONP C5 C4 DOUBLE y 1.383 0.0151 1.383 0.0151 +ONP C4 C3 SINGLE y 1.380 0.0132 1.380 0.0132 +ONP C3 C2 DOUBLE y 1.389 0.0144 1.389 0.0144 +ONP C2 N2 SINGLE n 1.452 0.0174 1.452 0.0174 +ONP N2 O2A DOUBLE n 1.222 0.0124 1.222 0.0124 +ONP N2 O2B SINGLE n 1.222 0.0124 1.222 0.0124 +ONP NA3 HNA1 SINGLE n 1.013 0.0120 0.877 0.0200 +ONP CA2 HA21 SINGLE n 1.092 0.0100 0.984 0.0102 +ONP CA2 HA22 SINGLE n 1.092 0.0100 0.984 0.0102 +ONP CA1 HA11 SINGLE n 1.092 0.0100 0.984 0.0151 +ONP CA1 HA12 SINGLE n 1.092 0.0100 0.984 0.0151 +ONP C6 H6 SINGLE n 1.085 0.0150 0.945 0.0200 +ONP C5 H5 SINGLE n 1.085 0.0150 0.943 0.0182 +ONP C4 H4 SINGLE n 1.085 0.0150 0.943 0.0182 +ONP C3 H3 SINGLE n 1.085 0.0150 0.945 0.0200 loop_ _chem_comp_angle.comp_id @@ -147,63 +187,63 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ONP O2B N2 O2A 120.000 3.000 -ONP O2B N2 C2 120.000 3.000 -ONP O2A N2 C2 120.000 3.000 -ONP N2 C2 C3 120.000 3.000 -ONP N2 C2 C1 120.000 3.000 -ONP C3 C2 C1 120.000 3.000 -ONP C2 C3 H3 120.000 3.000 -ONP C2 C3 C4 120.000 3.000 -ONP H3 C3 C4 120.000 3.000 -ONP C3 C4 H4 120.000 3.000 -ONP C3 C4 C5 120.000 3.000 -ONP H4 C4 C5 120.000 3.000 -ONP C4 C5 H5 120.000 3.000 -ONP C4 C5 C6 120.000 3.000 -ONP H5 C5 C6 120.000 3.000 -ONP C5 C6 H6 120.000 3.000 -ONP C5 C6 C1 120.000 3.000 -ONP H6 C6 C1 120.000 3.000 -ONP C2 C1 NA3 120.000 3.000 -ONP C2 C1 C6 120.000 3.000 -ONP NA3 C1 C6 120.000 3.000 -ONP C1 NA3 HNA1 120.000 3.000 -ONP C1 NA3 CA2 120.000 3.000 -ONP HNA1 NA3 CA2 118.500 3.000 -ONP NA3 CA2 HA21 109.470 3.000 -ONP NA3 CA2 HA22 109.470 3.000 -ONP NA3 CA2 CA1 112.000 3.000 -ONP HA21 CA2 HA22 107.900 3.000 -ONP HA21 CA2 CA1 109.470 3.000 -ONP HA22 CA2 CA1 109.470 3.000 -ONP CA2 CA1 HA11 109.470 3.000 -ONP CA2 CA1 HA12 109.470 3.000 -ONP CA2 CA1 OE2 109.470 3.000 -ONP HA11 CA1 HA12 107.900 3.000 -ONP HA11 CA1 OE2 109.470 3.000 -ONP HA12 CA1 OE2 109.470 3.000 -ONP CA1 OE2 PA 120.500 3.000 -ONP OE2 PA OA1 108.200 3.000 -ONP OE2 PA OA2 108.200 3.000 -ONP OE2 PA OA3 102.600 3.000 -ONP OA1 PA OA2 119.900 3.000 -ONP OA1 PA OA3 108.200 3.000 -ONP OA2 PA OA3 108.200 3.000 -ONP PA OA3 PB 120.500 3.000 -ONP OA3 PB OB1 108.200 3.000 -ONP OA3 PB OB2 108.200 3.000 -ONP OA3 PB OB3 102.600 3.000 -ONP OB1 PB OB2 119.900 3.000 -ONP OB1 PB OB3 108.200 3.000 -ONP OB2 PB OB3 108.200 3.000 -ONP PB OB3 BE 120.000 3.000 -ONP OB3 BE F1 120.000 3.000 -ONP OB3 BE F2 120.000 3.000 -ONP OB3 BE F3 120.000 3.000 -ONP F1 BE F2 120.000 3.000 -ONP F1 BE F3 120.000 3.000 -ONP F2 BE F3 120.000 3.000 +ONP BE OB3 PB 109.47 5.0 +ONP OB1 PB OB2 112.609 3.00 +ONP OB1 PB OB3 112.609 3.00 +ONP OB1 PB OA3 106.004 3.00 +ONP OB2 PB OB3 112.609 3.00 +ONP OB2 PB OA3 106.004 3.00 +ONP OB3 PB OA3 106.004 3.00 +ONP PB OA3 PA 132.613 3.00 +ONP OA3 PA OA1 109.053 3.00 +ONP OA3 PA OA2 109.053 3.00 +ONP OA3 PA OE2 100.260 3.00 +ONP OA1 PA OA2 118.805 3.00 +ONP OA1 PA OE2 108.662 3.00 +ONP OA2 PA OE2 108.662 3.00 +ONP PA OE2 CA1 119.008 2.40 +ONP CA2 NA3 C1 124.009 2.26 +ONP CA2 NA3 HNA1 119.706 3.00 +ONP C1 NA3 HNA1 116.301 3.00 +ONP NA3 CA2 CA1 111.841 3.00 +ONP NA3 CA2 HA21 109.261 1.50 +ONP NA3 CA2 HA22 109.261 1.50 +ONP CA1 CA2 HA21 108.966 1.50 +ONP CA1 CA2 HA22 108.966 1.50 +ONP HA21 CA2 HA22 107.932 1.50 +ONP OE2 CA1 CA2 109.008 3.00 +ONP OE2 CA1 HA11 109.451 1.50 +ONP OE2 CA1 HA12 109.451 1.50 +ONP CA2 CA1 HA11 109.569 1.50 +ONP CA2 CA1 HA12 109.569 1.50 +ONP HA11 CA1 HA12 108.575 3.00 +ONP NA3 C1 C6 120.393 1.50 +ONP NA3 C1 C2 123.621 1.50 +ONP C6 C1 C2 115.986 1.50 +ONP C1 C6 C5 120.923 1.50 +ONP C1 C6 H6 119.283 1.50 +ONP C5 C6 H6 119.794 1.50 +ONP C6 C5 C4 120.749 1.50 +ONP C6 C5 H5 119.474 1.50 +ONP C4 C5 H5 119.777 1.50 +ONP C5 C4 C3 120.749 1.50 +ONP C5 C4 H4 119.777 1.50 +ONP C3 C4 H4 119.474 1.50 +ONP C4 C3 C2 120.471 1.50 +ONP C4 C3 H3 119.964 1.50 +ONP C2 C3 H3 119.565 1.50 +ONP C1 C2 C3 121.115 1.50 +ONP C1 C2 N2 122.146 1.50 +ONP C3 C2 N2 116.746 1.50 +ONP C2 N2 O2A 118.450 1.50 +ONP C2 N2 O2B 118.450 1.50 +ONP O2A N2 O2B 123.101 1.50 +ONP F1 BE F2 109.47 5.0 +ONP F1 BE F3 109.47 5.0 +ONP F1 BE OB3 109.47 5.0 +ONP F2 BE F3 109.47 5.0 +ONP F2 BE OB3 109.47 5.0 +ONP F3 BE OB3 109.47 5.0 loop_ _chem_comp_tor.comp_id @@ -215,22 +255,20 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ONP var_1 O2B N2 C2 C1 1.205 20.000 1 -ONP CONST_1 N2 C2 C3 C4 180.000 0.000 0 -ONP CONST_2 C2 C3 C4 C5 0.000 0.000 0 -ONP CONST_3 C3 C4 C5 C6 0.000 0.000 0 -ONP CONST_4 C4 C5 C6 C1 0.000 0.000 0 -ONP CONST_5 N2 C2 C1 NA3 0.000 0.000 0 -ONP CONST_6 C2 C1 C6 C5 0.000 0.000 0 -ONP var_2 C2 C1 NA3 CA2 -179.097 20.000 1 -ONP var_3 C1 NA3 CA2 CA1 -174.403 20.000 3 -ONP var_4 NA3 CA2 CA1 OE2 -45.370 20.000 3 -ONP var_5 CA2 CA1 OE2 PA -145.743 20.000 1 -ONP var_6 CA1 OE2 PA OA3 -54.225 20.000 1 -ONP var_7 OE2 PA OA3 PB -165.662 20.000 1 -ONP var_8 PA OA3 PB OB3 -123.883 20.000 1 -ONP var_9 OA3 PB OB3 BE 142.245 20.000 1 -ONP var_10 PB OB3 BE F3 -152.022 20.000 1 +ONP sp3_sp3_1 CA2 CA1 OE2 PA 180.000 10.0 3 +ONP sp2_sp3_1 C1 NA3 CA2 CA1 120.000 20.0 6 +ONP sp2_sp2_1 C6 C1 NA3 CA2 180.000 5.0 2 +ONP sp3_sp3_2 OE2 CA1 CA2 NA3 180.000 10.0 3 +ONP const_0 NA3 C1 C6 C5 180.000 0.0 1 +ONP const_1 NA3 C1 C2 N2 0.000 0.0 1 +ONP const_2 C4 C5 C6 C1 0.000 0.0 1 +ONP const_3 C3 C4 C5 C6 0.000 0.0 1 +ONP const_4 C2 C3 C4 C5 0.000 0.0 1 +ONP const_5 N2 C2 C3 C4 180.000 0.0 1 +ONP sp2_sp2_2 C1 C2 N2 O2A 180.000 5.0 2 +ONP sp3_sp3_3 PA OA3 PB OB1 60.000 10.0 3 +ONP sp3_sp3_4 PB OA3 PA OA1 180.000 10.0 3 +ONP sp3_sp3_5 CA1 OE2 PA OA3 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -240,31 +278,54 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -ONP chir_01 BE OB3 F1 F2 both +ONP chir_1 PB OA3 OB2 OB3 both +ONP chir_2 PA OA3 OE2 OA1 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -ONP plan-1 NA3 0.020 -ONP plan-1 CA2 0.020 -ONP plan-1 C1 0.020 -ONP plan-1 HNA1 0.020 -ONP plan-2 C1 0.020 -ONP plan-2 NA3 0.020 -ONP plan-2 C6 0.020 -ONP plan-2 C2 0.020 -ONP plan-2 C5 0.020 -ONP plan-2 C4 0.020 -ONP plan-2 C3 0.020 -ONP plan-2 H6 0.020 -ONP plan-2 H5 0.020 -ONP plan-2 H4 0.020 -ONP plan-2 H3 0.020 -ONP plan-2 N2 0.020 +ONP plan-1 C1 0.020 +ONP plan-1 C2 0.020 +ONP plan-1 C3 0.020 +ONP plan-1 C4 0.020 +ONP plan-1 C5 0.020 +ONP plan-1 C6 0.020 +ONP plan-1 H3 0.020 +ONP plan-1 H4 0.020 +ONP plan-1 H5 0.020 +ONP plan-1 H6 0.020 +ONP plan-1 N2 0.020 +ONP plan-1 NA3 0.020 +ONP plan-2 C1 0.020 +ONP plan-2 CA2 0.020 ONP plan-2 HNA1 0.020 -ONP plan-3 N2 0.020 -ONP plan-3 C2 0.020 -ONP plan-3 O2A 0.020 -ONP plan-3 O2B 0.020 +ONP plan-2 NA3 0.020 +ONP plan-3 C2 0.020 +ONP plan-3 N2 0.020 +ONP plan-3 O2A 0.020 +ONP plan-3 O2B 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ONP ring-1 C1 YES +ONP ring-1 C6 YES +ONP ring-1 C5 YES +ONP ring-1 C4 YES +ONP ring-1 C3 YES +ONP ring-1 C2 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ONP acedrg 311 'dictionary generator' +ONP 'acedrg_database' 12 'data source' +ONP rdkit 2019.09.1 'Chemoinformatics tool' +ONP servalcat 0.4.93 'optimization tool' +ONP metalCoord 0.1.63 'metal coordination analysis' diff --git a/o/ORS.cif b/o/ORS.cif new file mode 100644 index 000000000..7e0b23f63 --- /dev/null +++ b/o/ORS.cif @@ -0,0 +1,258 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ORS ORS dichloro[(1,2,3,4,5-eta)-pentamethylcyclopentadienyl]rhodium NON-POLYMER 27 12 . + +data_comp_ORS +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ORS RH RH RH RH 3.00 -7.791 10.205 13.607 +ORS C10 C10 C CR5 -1 -9.168 8.737 14.287 +ORS C11 C11 C CH3 0 -10.330 9.034 15.196 +ORS C12 C12 C CR5 0 -7.843 8.336 14.646 +ORS C13 C13 C CH3 0 -7.320 8.129 16.042 +ORS C14 C14 C CR5 0 -7.096 8.170 13.433 +ORS C15 C15 C CH3 0 -5.654 7.765 13.279 +ORS C16 C16 C CR5 0 -7.954 8.463 12.337 +ORS C17 C17 C CH3 0 -7.518 8.400 10.898 +ORS C18 C18 C CR5 0 -9.238 8.820 12.864 +ORS C19 C19 C CH3 0 -10.483 9.207 12.112 +ORS CL1 CL1 CL CL -1 -8.013 11.815 11.814 +ORS CL2 CL2 CL CL -1 -5.613 11.068 14.214 +ORS H1 H1 H H 0 -10.672 9.925 15.012 +ORS H2 H2 H H 0 -10.054 8.991 16.124 +ORS H3 H3 H H 0 -11.035 8.384 15.046 +ORS H4 H4 H H 0 -6.653 7.424 16.046 +ORS H5 H5 H H 0 -8.044 7.873 16.635 +ORS H6 H6 H H 0 -6.918 8.952 16.364 +ORS H7 H7 H H 0 -5.593 6.975 12.719 +ORS H8 H8 H H 0 -5.263 7.568 14.144 +ORS H9 H9 H H 0 -5.155 8.489 12.866 +ORS H10 H10 H H 0 -8.271 8.567 10.310 +ORS H11 H11 H H 0 -7.161 7.519 10.701 +ORS H12 H12 H H 0 -6.833 9.069 10.734 +ORS H13 H13 H H 0 -10.299 9.268 11.163 +ORS H14 H14 H H 0 -10.799 10.071 12.423 +ORS H15 H15 H H 0 -11.174 8.540 12.260 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ORS C10 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +ORS C11 C(C[5a]C[5a]2)(H)3 +ORS C12 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +ORS C13 C(C[5a]C[5a]2)(H)3 +ORS C14 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +ORS C15 C(C[5a]C[5a]2)(H)3 +ORS C16 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +ORS C17 C(C[5a]C[5a]2)(H)3 +ORS C18 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +ORS C19 C(C[5a]C[5a]2)(H)3 +ORS CL1 Cl +ORS CL2 Cl +ORS H1 H(CC[5a]HH) +ORS H2 H(CC[5a]HH) +ORS H3 H(CC[5a]HH) +ORS H4 H(CC[5a]HH) +ORS H5 H(CC[5a]HH) +ORS H6 H(CC[5a]HH) +ORS H7 H(CC[5a]HH) +ORS H8 H(CC[5a]HH) +ORS H9 H(CC[5a]HH) +ORS H10 H(CC[5a]HH) +ORS H11 H(CC[5a]HH) +ORS H12 H(CC[5a]HH) +ORS H13 H(CC[5a]HH) +ORS H14 H(CC[5a]HH) +ORS H15 H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ORS C10 RH SINGLE n 2.14 0.03 2.14 0.03 +ORS C12 RH SINGLE n 2.14 0.01 2.14 0.01 +ORS C14 RH SINGLE n 2.16 0.02 2.16 0.02 +ORS C16 RH SINGLE n 2.17 0.02 2.17 0.02 +ORS C18 RH SINGLE n 2.14 0.02 2.14 0.02 +ORS RH CL2 SINGLE n 2.42 0.02 2.42 0.02 +ORS RH CL1 SINGLE n 2.42 0.02 2.42 0.02 +ORS C10 C11 SINGLE n 1.500 0.0100 1.500 0.0100 +ORS C10 C12 SINGLE y 1.404 0.0200 1.404 0.0200 +ORS C10 C18 SINGLE y 1.404 0.0200 1.404 0.0200 +ORS C12 C13 SINGLE n 1.500 0.0100 1.500 0.0100 +ORS C12 C14 DOUBLE y 1.404 0.0200 1.404 0.0200 +ORS C14 C15 SINGLE n 1.500 0.0100 1.500 0.0100 +ORS C14 C16 SINGLE y 1.404 0.0200 1.404 0.0200 +ORS C16 C17 SINGLE n 1.500 0.0100 1.500 0.0100 +ORS C16 C18 DOUBLE y 1.404 0.0200 1.404 0.0200 +ORS C18 C19 SINGLE n 1.500 0.0100 1.500 0.0100 +ORS C11 H1 SINGLE n 1.092 0.0100 0.971 0.0135 +ORS C11 H2 SINGLE n 1.092 0.0100 0.971 0.0135 +ORS C11 H3 SINGLE n 1.092 0.0100 0.971 0.0135 +ORS C13 H4 SINGLE n 1.092 0.0100 0.971 0.0135 +ORS C13 H5 SINGLE n 1.092 0.0100 0.971 0.0135 +ORS C13 H6 SINGLE n 1.092 0.0100 0.971 0.0135 +ORS C15 H7 SINGLE n 1.092 0.0100 0.971 0.0135 +ORS C15 H8 SINGLE n 1.092 0.0100 0.971 0.0135 +ORS C15 H9 SINGLE n 1.092 0.0100 0.971 0.0135 +ORS C17 H10 SINGLE n 1.092 0.0100 0.971 0.0135 +ORS C17 H11 SINGLE n 1.092 0.0100 0.971 0.0135 +ORS C17 H12 SINGLE n 1.092 0.0100 0.971 0.0135 +ORS C19 H13 SINGLE n 1.092 0.0100 0.971 0.0135 +ORS C19 H14 SINGLE n 1.092 0.0100 0.971 0.0135 +ORS C19 H15 SINGLE n 1.092 0.0100 0.971 0.0135 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ORS C11 C10 C12 126.000 3.00 +ORS C11 C10 C18 126.000 3.00 +ORS C12 C10 C18 108.000 1.50 +ORS C10 C11 H1 109.590 1.50 +ORS C10 C11 H2 109.590 1.50 +ORS C10 C11 H3 109.590 1.50 +ORS H1 C11 H2 109.322 1.87 +ORS H1 C11 H3 109.322 1.87 +ORS H2 C11 H3 109.322 1.87 +ORS C10 C12 C13 126.000 3.00 +ORS C10 C12 C14 108.000 1.50 +ORS C13 C12 C14 126.000 3.00 +ORS C12 C13 H4 109.590 1.50 +ORS C12 C13 H5 109.590 1.50 +ORS C12 C13 H6 109.590 1.50 +ORS H4 C13 H5 109.322 1.87 +ORS H4 C13 H6 109.322 1.87 +ORS H5 C13 H6 109.322 1.87 +ORS C12 C14 C15 126.000 3.00 +ORS C12 C14 C16 108.000 1.50 +ORS C15 C14 C16 126.000 3.00 +ORS C14 C15 H7 109.590 1.50 +ORS C14 C15 H8 109.590 1.50 +ORS C14 C15 H9 109.590 1.50 +ORS H7 C15 H8 109.322 1.87 +ORS H7 C15 H9 109.322 1.87 +ORS H8 C15 H9 109.322 1.87 +ORS C14 C16 C17 126.000 3.00 +ORS C14 C16 C18 108.000 1.50 +ORS C17 C16 C18 126.000 3.00 +ORS C16 C17 H10 109.590 1.50 +ORS C16 C17 H11 109.590 1.50 +ORS C16 C17 H12 109.590 1.50 +ORS H10 C17 H11 109.322 1.87 +ORS H10 C17 H12 109.322 1.87 +ORS H11 C17 H12 109.322 1.87 +ORS C10 C18 C16 108.000 1.50 +ORS C10 C18 C19 126.000 3.00 +ORS C16 C18 C19 126.000 3.00 +ORS C18 C19 H13 109.590 1.50 +ORS C18 C19 H14 109.590 1.50 +ORS C18 C19 H15 109.590 1.50 +ORS H13 C19 H14 109.322 1.87 +ORS H13 C19 H15 109.322 1.87 +ORS H14 C19 H15 109.322 1.87 +ORS C10 RH C12 39.23 0.76 +ORS C10 RH C14 65.37 0.54 +ORS C10 RH C16 65.34 0.49 +ORS C10 RH C18 39.23 0.79 +ORS C10 RH CL1 128.58 11.41 +ORS C10 RH CL2 138.53 9.87 +ORS C12 RH C14 39.12 0.55 +ORS C12 RH C16 65.19 0.38 +ORS C12 RH C18 65.76 0.61 +ORS C12 RH CL1 155.81 6.63 +ORS C12 RH CL2 103.68 10.81 +ORS C14 RH C16 38.34 0.52 +ORS C14 RH C18 65.16 0.43 +ORS C14 RH CL1 127.87 12.06 +ORS C14 RH CL2 93.96 1.75 +ORS C16 RH C18 39.04 0.57 +ORS C16 RH CL1 97.49 8.32 +ORS C16 RH CL2 117.65 10.17 +ORS C18 RH CL1 97.3 3.21 +ORS C18 RH CL2 153.39 11.4 +ORS CL1 RH CL2 91.86 1.44 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +ORS sp2_sp3_1 C12 C10 C11 H1 150.000 20.0 6 +ORS const_0 C11 C10 C12 C13 0.000 0.0 1 +ORS const_1 C11 C10 C18 C19 0.000 0.0 1 +ORS sp2_sp3_2 C10 C12 C13 H4 150.000 20.0 6 +ORS const_2 C13 C12 C14 C15 0.000 0.0 1 +ORS sp2_sp3_3 C12 C14 C15 H7 150.000 20.0 6 +ORS const_3 C15 C14 C16 C17 0.000 0.0 1 +ORS sp2_sp3_4 C14 C16 C17 H10 150.000 20.0 6 +ORS const_4 C17 C16 C18 C19 0.000 0.0 1 +ORS sp2_sp3_5 C10 C18 C19 H13 150.000 20.0 6 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +ORS plan-1 C10 0.020 +ORS plan-1 C11 0.020 +ORS plan-1 C12 0.020 +ORS plan-1 C13 0.020 +ORS plan-1 C14 0.020 +ORS plan-1 C15 0.020 +ORS plan-1 C16 0.020 +ORS plan-1 C17 0.020 +ORS plan-1 C18 0.020 +ORS plan-1 C19 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ORS ring-1 C10 YES +ORS ring-1 C12 YES +ORS ring-1 C14 YES +ORS ring-1 C16 YES +ORS ring-1 C18 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ORS acedrg 311 'dictionary generator' +ORS 'acedrg_database' 12 'data source' +ORS rdkit 2019.09.1 'Chemoinformatics tool' +ORS servalcat 0.4.93 'optimization tool' +ORS metalCoord 0.1.63 'metal coordination analysis' diff --git a/o/OS1.cif b/o/OS1.cif new file mode 100644 index 000000000..58827d24b --- /dev/null +++ b/o/OS1.cif @@ -0,0 +1,495 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +OS1 OS1 "Ruthenium octasporine" NON-POLYMER 50 34 . + +data_comp_OS1 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +OS1 RU15 RU15 RU RU 5.00 18.728 -15.534 -11.727 +OS1 C1 C1 C CR56 0 21.910 -17.496 -8.043 +OS1 C2 C2 C CR56 0 20.774 -18.207 -7.595 +OS1 C3 C3 C CR5 0 21.191 -19.005 -6.410 +OS1 O4 O4 O O 0 20.526 -19.757 -5.719 +OS1 N5 N5 N NR15 0 22.535 -18.742 -6.202 +OS1 C6 C6 C CR5 0 23.034 -17.853 -7.136 +OS1 O7 O7 O O 0 24.191 -17.469 -7.159 +OS1 C8 C8 C CR66 0 19.513 -18.080 -8.264 +OS1 C9 C9 C CR66 0 19.453 -17.228 -9.375 +OS1 C10 C10 C CR56 0 20.616 -16.532 -9.794 +OS1 C11 C11 C CR56 0 21.831 -16.648 -9.157 +OS1 C12 C12 C CR56 0 22.736 -15.788 -9.888 +OS1 C13 C13 C CR56 0 21.981 -15.205 -10.935 +OS1 N14 N14 N NRD5 -1 20.663 -15.678 -10.863 +OS1 CL16 CL16 CL CL -1 16.456 -15.493 -12.558 +OS1 C17 C17 C C -2 19.122 -16.987 -12.855 +OS1 O18 O18 O O 0 19.378 -17.929 -13.587 +OS1 N19 N19 N NRD6 1 18.309 -17.032 -10.085 +OS1 C20 C20 C CR16 0 17.224 -17.666 -9.714 +OS1 C21 C21 C CR6 0 17.170 -18.552 -8.606 +OS1 N22 N22 N NH2 0 15.962 -19.165 -8.311 +OS1 C23 C23 C CR16 0 18.331 -18.756 -7.879 +OS1 N24 N24 N NH1 -1 18.332 -13.943 -10.493 +OS1 C25 C25 C CH2 0 18.977 -12.732 -11.005 +OS1 C26 C26 C CR6 0 19.284 -12.788 -12.478 +OS1 N27 N27 N NRD6 1 19.238 -14.000 -13.049 +OS1 C28 C28 C CR16 0 19.507 -14.084 -14.362 +OS1 C29 C29 C CR16 0 19.827 -12.999 -15.138 +OS1 C30 C30 C CR16 0 19.874 -11.762 -14.546 +OS1 C31 C31 C CR16 0 19.600 -11.650 -13.196 +OS1 C32 C32 C CR16 0 22.558 -14.315 -11.837 +OS1 C33 C33 C CR16 0 23.899 -14.013 -11.683 +OS1 C34 C34 C CR16 0 24.660 -14.575 -10.660 +OS1 C35 C35 C CR16 0 24.094 -15.462 -9.757 +OS1 HN5 HN5 H H 0 23.008 -19.102 -5.552 +OS1 H20 H20 H H 0 16.439 -17.527 -10.208 +OS1 HN22 HN22 H H 0 15.907 -19.719 -7.627 +OS1 HN2A HN2A H H 0 15.243 -19.011 -8.798 +OS1 H23 H23 H H 0 18.335 -19.336 -7.139 +OS1 HN24 HN24 H H 0 18.644 -14.136 -9.698 +OS1 H25 H25 H H 0 19.812 -12.588 -10.513 +OS1 H25A H25A H H 0 18.390 -11.966 -10.831 +OS1 H28 H28 H H 0 19.475 -14.933 -14.770 +OS1 H29 H29 H H 0 20.010 -13.102 -16.058 +OS1 H30 H30 H H 0 20.091 -10.996 -15.054 +OS1 H31 H31 H H 0 19.626 -10.821 -12.774 +OS1 H32 H32 H H 0 22.052 -13.934 -12.526 +OS1 H33 H33 H H 0 24.306 -13.414 -12.282 +OS1 H34 H34 H H 0 25.572 -14.348 -10.582 +OS1 H35 H35 H H 0 24.610 -15.835 -9.074 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +OS1 C1 C[5,6a](C[5,6a]C[6a,6a]C[5])(C[5a,6a]C[5a,6a]2)(C[5]N[5]O){1|H<1>,1|N<2>,1|O<1>,4|C<3>} +OS1 C2 C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5a,6a]C[5])(C[5]N[5]O){1|N<2>,1|O<1>,2|H<1>,3|C<3>} +OS1 C3 C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +OS1 O4 O(C[5]C[5,6a]N[5]) +OS1 N5 N[5](C[5]C[5,6a]O)2(H){2|C<3>} +OS1 C6 C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +OS1 O7 O(C[5]C[5,6a]N[5]) +OS1 C8 C[6a,6a](C[6a,6a]C[5a,6a]N[6a])(C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H){1|N<2>,1|O<1>,2|N<3>,3|C<3>} +OS1 C9 C[6a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[5,6a]C[6a])(N[6a]C[6a]){2|H<1>,5|C<3>} +OS1 C10 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[6a,6a]C[6a,6a]N[6a])(N[5a]C[5a,6a]){6|C<3>} +OS1 C11 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]N[5a])(C[5,6a]C[5,6a]C[5]){1|H<1>,1|N<2>,1|N<3>,1|O<1>,4|C<3>} +OS1 C12 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){2|H<1>,4|C<3>} +OS1 C13 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +OS1 N14 N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<2>,4|C<3>} +OS1 CL16 Cl +OS1 C17 C(O) +OS1 O18 O(C) +OS1 N19 N[6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H){1|N<2>,1|N<3>,3|C<3>} +OS1 C20 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +OS1 C21 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(NHH){2|C<3>} +OS1 N22 N(C[6a]C[6a]2)(H)2 +OS1 C23 C[6a](C[6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]N)(H){1|H<1>,1|N<2>,3|C<3>} +OS1 N24 N(CC[6a]HH)(H) +OS1 C25 C(C[6a]C[6a]N[6a])(NH)(H)2 +OS1 C26 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|C<3>,2|H<1>} +OS1 N27 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +OS1 C28 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +OS1 C29 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +OS1 C30 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +OS1 C31 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +OS1 C32 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +OS1 C33 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +OS1 C34 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +OS1 C35 C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +OS1 HN5 H(N[5]C[5]2) +OS1 H20 H(C[6a]C[6a]N[6a]) +OS1 HN22 H(NC[6a]H) +OS1 HN2A H(NC[6a]H) +OS1 H23 H(C[6a]C[6a,6a]C[6a]) +OS1 HN24 H(NC) +OS1 H25 H(CC[6a]HN) +OS1 H25A H(CC[6a]HN) +OS1 H28 H(C[6a]C[6a]N[6a]) +OS1 H29 H(C[6a]C[6a]2) +OS1 H30 H(C[6a]C[6a]2) +OS1 H31 H(C[6a]C[6a]2) +OS1 H32 H(C[6a]C[5a,6a]C[6a]) +OS1 H33 H(C[6a]C[6a]2) +OS1 H34 H(C[6a]C[6a]2) +OS1 H35 H(C[6a]C[5a,6a]C[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +OS1 RU15 N14 SINGLE n 2.11 0.1 2.11 0.1 +OS1 RU15 N24 SINGLE n 2.11 0.1 2.11 0.1 +OS1 RU15 N19 SINGLE n 2.11 0.1 2.11 0.1 +OS1 CL16 RU15 SINGLE n 2.42 0.04 2.42 0.04 +OS1 C17 RU15 SINGLE n 1.88 0.03 1.88 0.03 +OS1 N27 RU15 SINGLE n 2.11 0.1 2.11 0.1 +OS1 C1 C2 DOUBLE y 1.401 0.0200 1.401 0.0200 +OS1 C1 C6 SINGLE n 1.483 0.0172 1.483 0.0172 +OS1 C2 C3 SINGLE n 1.486 0.0129 1.486 0.0129 +OS1 C3 N5 SINGLE n 1.386 0.0106 1.386 0.0106 +OS1 C3 O4 DOUBLE n 1.219 0.0100 1.219 0.0100 +OS1 N5 C6 SINGLE n 1.382 0.0147 1.382 0.0147 +OS1 C6 O7 DOUBLE n 1.220 0.0100 1.220 0.0100 +OS1 C2 C8 SINGLE y 1.426 0.0181 1.426 0.0181 +OS1 C8 C23 DOUBLE y 1.415 0.0127 1.415 0.0127 +OS1 C8 C9 SINGLE y 1.406 0.0111 1.406 0.0111 +OS1 C9 C10 SINGLE y 1.426 0.0134 1.426 0.0134 +OS1 C10 C11 DOUBLE y 1.376 0.0100 1.376 0.0100 +OS1 C1 C11 SINGLE y 1.398 0.0100 1.398 0.0100 +OS1 C11 C12 SINGLE y 1.443 0.0100 1.443 0.0100 +OS1 C12 C35 DOUBLE y 1.402 0.0100 1.402 0.0100 +OS1 C12 C13 SINGLE y 1.416 0.0120 1.416 0.0120 +OS1 C13 N14 SINGLE y 1.409 0.0187 1.409 0.0187 +OS1 C10 N14 SINGLE y 1.371 0.0100 1.371 0.0100 +OS1 C17 O18 DOUBLE n 1.220 0.0200 1.220 0.0200 +OS1 C9 N19 DOUBLE y 1.360 0.0100 1.360 0.0100 +OS1 N19 C20 SINGLE y 1.309 0.0105 1.309 0.0105 +OS1 C20 C21 DOUBLE y 1.417 0.0113 1.417 0.0113 +OS1 C21 N22 SINGLE n 1.375 0.0200 1.375 0.0200 +OS1 C21 C23 SINGLE y 1.385 0.0100 1.385 0.0100 +OS1 N24 C25 SINGLE n 1.460 0.0200 1.460 0.0200 +OS1 C25 C26 SINGLE n 1.504 0.0100 1.504 0.0100 +OS1 C26 N27 DOUBLE y 1.341 0.0149 1.341 0.0149 +OS1 N27 C28 SINGLE y 1.342 0.0111 1.342 0.0111 +OS1 C28 C29 DOUBLE y 1.373 0.0197 1.373 0.0197 +OS1 C29 C30 SINGLE y 1.373 0.0137 1.373 0.0137 +OS1 C30 C31 DOUBLE y 1.381 0.0133 1.381 0.0133 +OS1 C26 C31 SINGLE y 1.381 0.0141 1.381 0.0141 +OS1 C13 C32 DOUBLE y 1.392 0.0100 1.392 0.0100 +OS1 C32 C33 SINGLE y 1.383 0.0100 1.383 0.0100 +OS1 C33 C34 DOUBLE y 1.394 0.0120 1.394 0.0120 +OS1 C34 C35 SINGLE y 1.387 0.0100 1.387 0.0100 +OS1 N5 HN5 SINGLE n 1.013 0.0120 0.881 0.0200 +OS1 C20 H20 SINGLE n 1.085 0.0150 0.938 0.0100 +OS1 N22 HN22 SINGLE n 1.013 0.0120 0.880 0.0200 +OS1 N22 HN2A SINGLE n 1.013 0.0120 0.880 0.0200 +OS1 C23 H23 SINGLE n 1.085 0.0150 0.942 0.0177 +OS1 N24 HN24 SINGLE n 1.013 0.0120 0.876 0.0200 +OS1 C25 H25 SINGLE n 1.092 0.0100 0.980 0.0170 +OS1 C25 H25A SINGLE n 1.092 0.0100 0.980 0.0170 +OS1 C28 H28 SINGLE n 1.085 0.0150 0.943 0.0157 +OS1 C29 H29 SINGLE n 1.085 0.0150 0.943 0.0187 +OS1 C30 H30 SINGLE n 1.085 0.0150 0.944 0.0160 +OS1 C31 H31 SINGLE n 1.085 0.0150 0.931 0.0200 +OS1 C32 H32 SINGLE n 1.085 0.0150 0.936 0.0100 +OS1 C33 H33 SINGLE n 1.085 0.0150 0.940 0.0171 +OS1 C34 H34 SINGLE n 1.085 0.0150 0.943 0.0167 +OS1 C35 H35 SINGLE n 1.085 0.0150 0.935 0.0100 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +OS1 RU15 N14 C13 127.0355 5.0 +OS1 RU15 N14 C10 127.0355 5.0 +OS1 RU15 N24 HN24 109.47 5.0 +OS1 RU15 N24 C25 109.47 5.0 +OS1 RU15 N19 C9 121.2755 5.0 +OS1 RU15 N19 C20 121.2755 5.0 +OS1 RU15 C17 O18 180.00 5.0 +OS1 RU15 N27 C26 120.9970 5.0 +OS1 RU15 N27 C28 120.9970 5.0 +OS1 C2 C1 C6 107.887 2.09 +OS1 C2 C1 C11 120.445 1.92 +OS1 C6 C1 C11 131.668 1.50 +OS1 C1 C2 C3 107.887 2.09 +OS1 C1 C2 C8 120.697 3.00 +OS1 C3 C2 C8 131.416 1.50 +OS1 C2 C3 N5 106.743 1.50 +OS1 C2 C3 O4 128.654 1.50 +OS1 N5 C3 O4 124.604 1.50 +OS1 C3 N5 C6 111.136 1.50 +OS1 C3 N5 HN5 124.179 3.00 +OS1 C6 N5 HN5 124.685 1.50 +OS1 C1 C6 N5 106.348 1.50 +OS1 C1 C6 O7 128.332 1.50 +OS1 N5 C6 O7 125.320 2.97 +OS1 C2 C8 C23 123.055 1.50 +OS1 C2 C8 C9 117.689 1.50 +OS1 C23 C8 C9 119.256 2.14 +OS1 C8 C9 C10 119.410 1.96 +OS1 C8 C9 N19 121.308 1.50 +OS1 C10 C9 N19 119.283 1.59 +OS1 C9 C10 C11 121.638 1.50 +OS1 C9 C10 N14 129.570 3.00 +OS1 C11 C10 N14 108.793 2.03 +OS1 C10 C11 C1 120.121 3.00 +OS1 C10 C11 C12 107.675 3.00 +OS1 C1 C11 C12 132.204 3.00 +OS1 C11 C12 C35 132.543 1.94 +OS1 C11 C12 C13 107.621 3.00 +OS1 C35 C12 C13 119.836 1.50 +OS1 C12 C13 N14 109.982 3.00 +OS1 C12 C13 C32 120.738 1.50 +OS1 N14 C13 C32 129.280 1.53 +OS1 C13 N14 C10 105.929 1.50 +OS1 C9 N19 C20 117.449 1.50 +OS1 N19 C20 C21 123.461 1.50 +OS1 N19 C20 H20 118.356 1.50 +OS1 C21 C20 H20 118.183 1.50 +OS1 C20 C21 N22 117.507 2.70 +OS1 C20 C21 C23 118.440 1.50 +OS1 N22 C21 C23 124.053 2.30 +OS1 C21 N22 HN22 119.788 3.00 +OS1 C21 N22 HN2A 119.788 3.00 +OS1 HN22 N22 HN2A 120.423 3.00 +OS1 C8 C23 C21 120.086 3.00 +OS1 C8 C23 H23 119.815 1.50 +OS1 C21 C23 H23 120.098 1.50 +OS1 C25 N24 HN24 110.352 3.00 +OS1 N24 C25 C26 110.987 3.00 +OS1 N24 C25 H25 108.812 1.50 +OS1 N24 C25 H25A 108.812 1.50 +OS1 C26 C25 H25 108.881 2.00 +OS1 C26 C25 H25A 108.881 2.00 +OS1 H25 C25 H25A 107.909 1.50 +OS1 C25 C26 N27 116.143 1.56 +OS1 C25 C26 C31 121.716 1.50 +OS1 N27 C26 C31 122.141 1.50 +OS1 C26 N27 C28 118.006 1.50 +OS1 N27 C28 C29 123.561 1.50 +OS1 N27 C28 H28 117.950 1.50 +OS1 C29 C28 H28 118.489 1.50 +OS1 C28 C29 C30 118.363 1.50 +OS1 C28 C29 H29 120.751 1.50 +OS1 C30 C29 H29 120.886 1.50 +OS1 C29 C30 C31 118.981 1.50 +OS1 C29 C30 H30 120.525 1.50 +OS1 C31 C30 H30 120.494 1.50 +OS1 C30 C31 C26 118.939 1.50 +OS1 C30 C31 H31 120.667 1.50 +OS1 C26 C31 H31 120.404 1.50 +OS1 C13 C32 C33 117.887 1.50 +OS1 C13 C32 H32 120.889 1.50 +OS1 C33 C32 H32 121.224 1.50 +OS1 C32 C33 C34 121.589 1.50 +OS1 C32 C33 H33 119.147 1.50 +OS1 C34 C33 H33 119.265 1.50 +OS1 C33 C34 C35 120.913 1.50 +OS1 C33 C34 H34 119.430 1.50 +OS1 C35 C34 H34 119.656 1.50 +OS1 C12 C35 C34 119.038 1.50 +OS1 C12 C35 H35 120.443 1.50 +OS1 C34 C35 H35 120.520 1.50 +OS1 C17 RU15 N19 90.0 5.0 +OS1 C17 RU15 N14 90.0 5.0 +OS1 C17 RU15 CL16 90.0 5.0 +OS1 C17 RU15 N24 180.0 5.0 +OS1 C17 RU15 N27 90.0 5.0 +OS1 N19 RU15 N14 90.0 5.0 +OS1 N19 RU15 CL16 90.0 5.0 +OS1 N19 RU15 N24 90.0 5.0 +OS1 N19 RU15 N27 180.0 5.0 +OS1 N14 RU15 CL16 180.0 5.0 +OS1 N14 RU15 N24 90.0 5.0 +OS1 N14 RU15 N27 90.0 5.0 +OS1 CL16 RU15 N24 90.0 5.0 +OS1 CL16 RU15 N27 90.0 5.0 +OS1 N24 RU15 N27 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +OS1 const_0 C6 C1 C2 C3 0.000 0.0 1 +OS1 const_1 C2 C1 C11 C10 0.000 0.0 1 +OS1 sp2_sp2_1 C2 C1 C6 O7 180.000 5.0 1 +OS1 const_2 C10 C11 C12 C35 180.000 0.0 1 +OS1 const_3 C11 C12 C13 N14 0.000 0.0 1 +OS1 const_4 C11 C12 C35 C34 180.000 0.0 1 +OS1 const_5 C12 C13 N14 C10 0.000 0.0 1 +OS1 const_6 C12 C13 C32 C33 0.000 0.0 1 +OS1 const_7 C21 C20 N19 C9 0.000 0.0 1 +OS1 const_8 N19 C20 C21 N22 180.000 0.0 1 +OS1 sp2_sp2_2 C20 C21 N22 HN22 180.000 5.0 2 +OS1 const_9 N22 C21 C23 C8 180.000 0.0 1 +OS1 sp2_sp2_3 C1 C2 C3 O4 180.000 5.0 1 +OS1 const_10 C1 C2 C8 C23 180.000 0.0 1 +OS1 sp2_sp3_1 HN24 N24 C25 C26 120.000 20.0 6 +OS1 sp2_sp3_2 N27 C26 C25 N24 -90.000 20.0 6 +OS1 const_11 C25 C26 N27 C28 180.000 0.0 1 +OS1 const_12 C25 C26 C31 C30 180.000 0.0 1 +OS1 const_13 C29 C28 N27 C26 0.000 0.0 1 +OS1 const_14 N27 C28 C29 C30 0.000 0.0 1 +OS1 const_15 C28 C29 C30 C31 0.000 0.0 1 +OS1 const_16 C29 C30 C31 C26 0.000 0.0 1 +OS1 sp2_sp2_4 O4 C3 N5 C6 180.000 5.0 1 +OS1 const_17 C13 C32 C33 C34 0.000 0.0 1 +OS1 const_18 C32 C33 C34 C35 0.000 0.0 1 +OS1 const_19 C33 C34 C35 C12 0.000 0.0 1 +OS1 sp2_sp2_5 O7 C6 N5 C3 180.000 5.0 1 +OS1 const_20 C21 C23 C8 C2 180.000 0.0 1 +OS1 const_21 C2 C8 C9 C10 0.000 0.0 1 +OS1 const_22 C8 C9 N19 C20 0.000 0.0 1 +OS1 const_23 C11 C10 C9 C8 0.000 0.0 1 +OS1 const_24 C9 C10 C11 C1 0.000 0.0 1 +OS1 const_25 C9 C10 N14 C13 180.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +OS1 plan-10 RU15 0.060 +OS1 plan-10 N14 0.060 +OS1 plan-10 C13 0.060 +OS1 plan-10 C10 0.060 +OS1 plan-11 RU15 0.060 +OS1 plan-11 N19 0.060 +OS1 plan-11 C9 0.060 +OS1 plan-11 C20 0.060 +OS1 plan-12 RU15 0.060 +OS1 plan-12 N27 0.060 +OS1 plan-12 C26 0.060 +OS1 plan-12 C28 0.060 +OS1 plan-1 C1 0.020 +OS1 plan-1 C10 0.020 +OS1 plan-1 C11 0.020 +OS1 plan-1 C12 0.020 +OS1 plan-1 C2 0.020 +OS1 plan-1 C23 0.020 +OS1 plan-1 C3 0.020 +OS1 plan-1 C6 0.020 +OS1 plan-1 C8 0.020 +OS1 plan-1 C9 0.020 +OS1 plan-1 N14 0.020 +OS1 plan-1 N19 0.020 +OS1 plan-2 C1 0.020 +OS1 plan-2 C10 0.020 +OS1 plan-2 C11 0.020 +OS1 plan-2 C12 0.020 +OS1 plan-2 C13 0.020 +OS1 plan-2 C32 0.020 +OS1 plan-2 C35 0.020 +OS1 plan-2 C9 0.020 +OS1 plan-2 N14 0.020 +OS1 plan-3 C11 0.020 +OS1 plan-3 C12 0.020 +OS1 plan-3 C13 0.020 +OS1 plan-3 C32 0.020 +OS1 plan-3 C33 0.020 +OS1 plan-3 C34 0.020 +OS1 plan-3 C35 0.020 +OS1 plan-3 H32 0.020 +OS1 plan-3 H33 0.020 +OS1 plan-3 H34 0.020 +OS1 plan-3 H35 0.020 +OS1 plan-3 N14 0.020 +OS1 plan-4 C10 0.020 +OS1 plan-4 C2 0.020 +OS1 plan-4 C20 0.020 +OS1 plan-4 C21 0.020 +OS1 plan-4 C23 0.020 +OS1 plan-4 C8 0.020 +OS1 plan-4 C9 0.020 +OS1 plan-4 H20 0.020 +OS1 plan-4 H23 0.020 +OS1 plan-4 N19 0.020 +OS1 plan-4 N22 0.020 +OS1 plan-5 C25 0.020 +OS1 plan-5 C26 0.020 +OS1 plan-5 C28 0.020 +OS1 plan-5 C29 0.020 +OS1 plan-5 C30 0.020 +OS1 plan-5 C31 0.020 +OS1 plan-5 H28 0.020 +OS1 plan-5 H29 0.020 +OS1 plan-5 H30 0.020 +OS1 plan-5 H31 0.020 +OS1 plan-5 N27 0.020 +OS1 plan-6 C2 0.020 +OS1 plan-6 C3 0.020 +OS1 plan-6 N5 0.020 +OS1 plan-6 O4 0.020 +OS1 plan-7 C3 0.020 +OS1 plan-7 C6 0.020 +OS1 plan-7 HN5 0.020 +OS1 plan-7 N5 0.020 +OS1 plan-8 C1 0.020 +OS1 plan-8 C6 0.020 +OS1 plan-8 N5 0.020 +OS1 plan-8 O7 0.020 +OS1 plan-9 C21 0.020 +OS1 plan-9 HN22 0.020 +OS1 plan-9 HN2A 0.020 +OS1 plan-9 N22 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +OS1 ring-1 C1 YES +OS1 ring-1 C2 YES +OS1 ring-1 C8 YES +OS1 ring-1 C9 YES +OS1 ring-1 C10 YES +OS1 ring-1 C11 YES +OS1 ring-2 C1 NO +OS1 ring-2 C2 NO +OS1 ring-2 C3 NO +OS1 ring-2 N5 NO +OS1 ring-2 C6 NO +OS1 ring-3 C10 YES +OS1 ring-3 C11 YES +OS1 ring-3 C12 YES +OS1 ring-3 C13 YES +OS1 ring-3 N14 YES +OS1 ring-4 C12 YES +OS1 ring-4 C13 YES +OS1 ring-4 C32 YES +OS1 ring-4 C33 YES +OS1 ring-4 C34 YES +OS1 ring-4 C35 YES +OS1 ring-5 C8 YES +OS1 ring-5 C9 YES +OS1 ring-5 N19 YES +OS1 ring-5 C20 YES +OS1 ring-5 C21 YES +OS1 ring-5 C23 YES +OS1 ring-6 C26 YES +OS1 ring-6 N27 YES +OS1 ring-6 C28 YES +OS1 ring-6 C29 YES +OS1 ring-6 C30 YES +OS1 ring-6 C31 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OS1 acedrg 311 'dictionary generator' +OS1 'acedrg_database' 12 'data source' +OS1 rdkit 2019.09.1 'Chemoinformatics tool' +OS1 servalcat 0.4.93 'optimization tool' +OS1 metalCoord 0.1.63 'metal coordination analysis' diff --git a/o/OSV.cif b/o/OSV.cif new file mode 100644 index 000000000..228d9b4bf --- /dev/null +++ b/o/OSV.cif @@ -0,0 +1,595 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +OSV OSV "RUTHENIUM OCTASPORINE 4" NON-POLYMER 69 39 . + +data_comp_OSV +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +OSV RU RU RU RU -1.00 -11.586 -9.799 18.272 +OSV C C C CSP 0 -10.130 -11.969 20.285 +OSV N N N NSP 1 -10.639 -11.213 19.586 +OSV S S S SH1 0 -9.379 -13.079 21.309 +OSV C6 C6 C CH2 0 -11.543 -6.476 18.594 +OSV C7 C7 C CH2 0 -11.773 -6.757 17.116 +OSV C8 C8 C CH2 0 -14.347 -8.087 17.451 +OSV C9 C9 C CH2 0 -14.819 -9.223 18.348 +OSV C10 C10 C CH2 0 -13.383 -8.448 20.749 +OSV C11 C11 C CH2 0 -11.936 -8.063 21.021 +OSV S16 S16 S SH1 1 -10.934 -7.966 19.480 +OSV S17 S17 S SH1 1 -12.635 -8.359 16.834 +OSV S18 S18 S SH1 1 -13.512 -9.800 19.511 +OSV CAA CAA C CH3 0 -14.634 -17.516 14.479 +OSV CAB CAB C CH3 0 -15.776 -15.826 12.971 +OSV OAC OAC O O 0 -7.543 -11.834 12.446 +OSV OAD OAD O O 0 -11.367 -14.278 12.497 +OSV F1 F1 F F 0 -6.614 -8.488 16.124 +OSV CAF CAF C CR16 0 -15.036 -13.773 16.849 +OSV CAG CAG C CR16 0 -14.244 -12.779 17.374 +OSV CAH CAH C CR16 0 -8.752 -9.083 16.994 +OSV CAI CAI C CR16 0 -7.711 -10.396 15.255 +OSV CAJ CAJ C CR16 0 -13.436 -14.244 15.100 +OSV NAK NAK N NRD6 -1 -9.824 -9.873 16.999 +OSV NAL NAL N NR15 0 -9.372 -13.170 12.181 +OSV NAM NAM N NRD5 -1 -12.052 -11.544 17.075 +OSV OAN OAN O O 0 -15.575 -15.453 15.371 +OSV CAO CAO C CR6 0 -7.678 -9.310 16.116 +OSV CAP CAP C CR6 0 -14.641 -14.509 15.723 +OSV CAQ CAQ C CR5 0 -8.512 -12.404 12.909 +OSV CAR CAR C CR5 0 -10.466 -13.586 12.930 +OSV CAS CAS C CR56 0 -13.024 -12.495 16.758 +OSV CAT CAT C CR56 0 -12.619 -13.226 15.611 +OSV CAU CAU C CR66 0 -8.852 -11.229 15.246 +OSV CAV CAV C CR66 0 -9.901 -10.909 16.141 +OSV CAW CAW C CR56 0 -11.070 -11.677 16.193 +OSV CAX CAX C CH1 0 -8.945 -12.489 14.371 +OSV CAY CAY C CR56 0 -10.387 -12.954 14.177 +OSV CAZ CAZ C CR56 0 -11.347 -12.701 15.269 +OSV CBA CBA C CH1 0 -15.732 -16.478 14.340 +OSV HS HS H HSH1 0 -10.349 -13.648 21.762 +OSV H6 H6 H H 0 -12.391 -6.170 19.003 +OSV H6A H6A H H 0 -10.878 -5.748 18.685 +OSV H7 H7 H H 0 -10.900 -6.771 16.650 +OSV H7A H7A H H 0 -12.315 -6.024 16.729 +OSV H8 H8 H H 0 -14.961 -8.010 16.678 +OSV H8A H8A H H 0 -14.387 -7.237 17.957 +OSV H9 H9 H H 0 -15.110 -9.980 17.781 +OSV H9A H9A H H 0 -15.603 -8.916 18.869 +OSV H10 H10 H H 0 -13.802 -8.743 21.596 +OSV H10A H10A H H 0 -13.874 -7.652 20.426 +OSV H11 H11 H H 0 -11.532 -8.731 21.629 +OSV H11A H11A H H 0 -11.916 -7.184 21.477 +OSV HS16 HS16 H HSH1 0 -9.793 -7.616 19.900 +OSV HS17 HS17 H HSH1 0 -12.770 -8.399 15.578 +OSV HS18 HS18 H HSH1 0 -14.078 -10.736 20.144 +OSV HAA HAA H H 0 -14.779 -18.235 13.841 +OSV HAAA HAAA H H 0 -14.645 -17.880 15.380 +OSV HAAB HAAB H H 0 -13.768 -17.106 14.310 +OSV HAB HAB H H 0 -16.482 -15.158 12.954 +OSV HABA HABA H H 0 -15.956 -16.499 12.292 +OSV HABB HABB H H 0 -14.924 -15.396 12.782 +OSV HAF HAF H H 0 -15.864 -13.969 17.260 +OSV HAG HAG H H 0 -14.526 -12.294 18.126 +OSV HAH HAH H H 0 -8.698 -8.352 17.583 +OSV HAI HAI H H 0 -6.975 -10.576 14.692 +OSV HAJ HAJ H H 0 -13.168 -14.739 14.345 +OSV HNAL HNAL H H 0 -9.240 -13.372 11.333 +OSV HAX HAX H H 0 -8.423 -13.202 14.810 +OSV HBA HBA H H 0 -16.606 -16.934 14.491 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +OSV C C(SH)(N) +OSV N N(CS) +OSV S S(CN)(H) +OSV C6 C(CHHS)(SCH)(H)2 +OSV C7 C(CHHS)(SCH)(H)2 +OSV C8 C(CHHS)(SCH)(H)2 +OSV C9 C(CHHS)(SCH)(H)2 +OSV C10 C(CHHS)(SCH)(H)2 +OSV C11 C(CHHS)(SCH)(H)2 +OSV S16 S(CCHH)2(H) +OSV S17 S(CCHH)2(H) +OSV S18 S(CCHH)2(H) +OSV CAA C(CCHO)(H)3 +OSV CAB C(CCHO)(H)3 +OSV OAC O(C[5]C[5,6]N[5]) +OSV OAD O(C[5]C[5,6]N[5]) +OSV F1 F(C[6]C[6]2) +OSV CAF C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} +OSV CAG C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|O<2>,3|C<3>} +OSV CAH C[6](N[6]C[6,6])(C[6]C[6]F)(H){1|H<1>,2|C<3>} +OSV CAI C[6](C[6,6]C[5,6]C[6,6])(C[6]C[6]F)(H){1|N<2>,2|H<1>,3|C<3>} +OSV CAJ C[6a](C[5a,6a]C[5a,6a]C[5a,6])(C[6a]C[6a]O)(H){1|H<1>,1|N<2>,3|C<3>} +OSV NAK N[6](C[6,6]C[5a,6]C[6,6])(C[6]C[6]H){1|C<4>,1|F<1>,1|N<2>,2|C<3>} +OSV NAL N[5](C[5]C[5,6]O)2(H){1|H<1>,2|C<3>} +OSV NAM N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6]){1|H<1>,1|N<2>,4|C<3>} +OSV OAN O(C[6a]C[6a]2)(CCCH) +OSV CAO C[6](C[6]C[6,6]H)(C[6]N[6]H)(F){1|C<3>,1|C<4>} +OSV CAP C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(OC){1|H<1>,2|C<3>} +OSV CAQ C[5](C[5,6]C[5,6]C[6,6]H)(N[5]C[5]H)(O){1|O<1>,3|C<3>} +OSV CAR C[5](C[5,6]C[5a,6]C[5,6])(N[5]C[5]H)(O){1|H<1>,1|O<1>,3|C<3>} +OSV CAS C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H){2|H<1>,3|C<3>} +OSV CAT C[5a,6a](C[5a,6]C[5a,6]C[5,6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,1|H<1>,1|O<2>,3|C<3>} +OSV CAU C[6,6](C[5,6]C[5,6]C[5]H)(C[6,6]C[5a,6]N[6])(C[6]C[6]H){1|F<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>} +OSV CAV C[6,6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[5,6]C[6])(N[6]C[6]){3|H<1>,5|C<3>} +OSV CAW C[5a,6](C[5a,6]C[5a,6a]C[5,6])(C[6,6]C[6,6]N[6])(N[5a]C[5a,6a]){1|C<4>,5|C<3>} +OSV CAX C[5,6](C[5,6]C[5a,6]C[5])(C[6,6]C[6,6]C[6])(C[5]N[5]O)(H){1|N<2>,1|O<1>,2|H<1>,3|C<3>} +OSV CAY C[5,6](C[5a,6]C[5a,6a]C[5a,6])(C[5,6]C[6,6]C[5]H)(C[5]N[5]O){1|H<1>,1|N<2>,1|O<1>,4|C<3>} +OSV CAZ C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6]N[5a])(C[5,6]C[5,6]C[5]){1|N<2>,1|N<3>,1|O<1>,2|H<1>,4|C<3>} +OSV CBA C(OC[6a])(CH3)2(H) +OSV HS H(SC) +OSV H6 H(CCHS) +OSV H6A H(CCHS) +OSV H7 H(CCHS) +OSV H7A H(CCHS) +OSV H8 H(CCHS) +OSV H8A H(CCHS) +OSV H9 H(CCHS) +OSV H9A H(CCHS) +OSV H10 H(CCHS) +OSV H10A H(CCHS) +OSV H11 H(CCHS) +OSV H11A H(CCHS) +OSV HS16 H(SCC) +OSV HS17 H(SCC) +OSV HS18 H(SCC) +OSV HAA H(CCHH) +OSV HAAA H(CCHH) +OSV HAAB H(CCHH) +OSV HAB H(CCHH) +OSV HABA H(CCHH) +OSV HABB H(CCHH) +OSV HAF H(C[6a]C[6a]2) +OSV HAG H(C[6a]C[5a,6a]C[6a]) +OSV HAH H(C[6]C[6]N[6]) +OSV HAI H(C[6]C[6,6]C[6]) +OSV HAJ H(C[6a]C[5a,6a]C[6a]) +OSV HNAL H(N[5]C[5]2) +OSV HAX H(C[5,6]C[5,6]C[6,6]C[5]) +OSV HBA H(CCCO) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +OSV RU N SINGLE n 2.15 0.03 2.15 0.03 +OSV S17 RU SINGLE n 2.3 0.01 2.3 0.01 +OSV NAM RU SINGLE n 2.15 0.03 2.15 0.03 +OSV NAK RU SINGLE n 2.15 0.03 2.15 0.03 +OSV RU S18 SINGLE n 2.3 0.01 2.3 0.01 +OSV RU S16 SINGLE n 2.3 0.01 2.3 0.01 +OSV C N TRIPLE n 1.148 0.0167 1.148 0.0167 +OSV C S SINGLE n 1.687 0.0175 1.687 0.0175 +OSV C6 C7 SINGLE n 1.509 0.0128 1.509 0.0128 +OSV C6 S16 SINGLE n 1.812 0.0200 1.812 0.0200 +OSV C7 S17 SINGLE n 1.812 0.0200 1.812 0.0200 +OSV C8 S17 SINGLE n 1.812 0.0200 1.812 0.0200 +OSV C8 C9 SINGLE n 1.509 0.0128 1.509 0.0128 +OSV C9 S18 SINGLE n 1.812 0.0200 1.812 0.0200 +OSV C10 S18 SINGLE n 1.812 0.0200 1.812 0.0200 +OSV C10 C11 SINGLE n 1.509 0.0128 1.509 0.0128 +OSV C11 S16 SINGLE n 1.812 0.0200 1.812 0.0200 +OSV CAA CBA SINGLE n 1.508 0.0127 1.508 0.0127 +OSV CAB CBA SINGLE n 1.508 0.0127 1.508 0.0127 +OSV OAC CAQ DOUBLE n 1.216 0.0122 1.216 0.0122 +OSV OAD CAR DOUBLE n 1.217 0.0148 1.217 0.0148 +OSV F1 CAO SINGLE n 1.344 0.0169 1.344 0.0169 +OSV CAF CAP DOUBLE y 1.402 0.0105 1.402 0.0105 +OSV CAF CAG SINGLE y 1.375 0.0100 1.375 0.0100 +OSV CAG CAS DOUBLE y 1.395 0.0108 1.395 0.0108 +OSV CAH CAO DOUBLE n 1.400 0.0114 1.400 0.0114 +OSV CAH NAK SINGLE n 1.323 0.0120 1.323 0.0120 +OSV CAI CAU DOUBLE n 1.391 0.0200 1.391 0.0200 +OSV CAI CAO SINGLE n 1.374 0.0190 1.374 0.0190 +OSV CAJ CAT DOUBLE y 1.401 0.0157 1.401 0.0157 +OSV CAJ CAP SINGLE y 1.379 0.0100 1.379 0.0100 +OSV NAK CAV SINGLE n 1.323 0.0200 1.323 0.0200 +OSV NAL CAQ SINGLE n 1.362 0.0110 1.362 0.0110 +OSV NAL CAR SINGLE n 1.390 0.0100 1.390 0.0100 +OSV NAM CAW SINGLE y 1.325 0.0200 1.325 0.0200 +OSV NAM CAS SINGLE y 1.393 0.0100 1.393 0.0100 +OSV OAN CBA SINGLE n 1.450 0.0119 1.450 0.0119 +OSV OAN CAP SINGLE n 1.364 0.0106 1.364 0.0106 +OSV CAQ CAX SINGLE n 1.510 0.0200 1.510 0.0200 +OSV CAR CAY SINGLE n 1.399 0.0200 1.399 0.0200 +OSV CAS CAT SINGLE y 1.419 0.0100 1.419 0.0100 +OSV CAT CAZ SINGLE y 1.421 0.0171 1.421 0.0171 +OSV CAU CAX SINGLE n 1.518 0.0143 1.518 0.0143 +OSV CAU CAV SINGLE n 1.384 0.0200 1.384 0.0200 +OSV CAV CAW DOUBLE n 1.398 0.0200 1.398 0.0200 +OSV CAW CAZ SINGLE y 1.413 0.0200 1.413 0.0200 +OSV CAX CAY SINGLE n 1.516 0.0136 1.516 0.0136 +OSV CAY CAZ DOUBLE n 1.462 0.0200 1.462 0.0200 +OSV S HS SINGLE n 1.338 0.0100 1.213 0.0200 +OSV C6 H6 SINGLE n 1.092 0.0100 0.990 0.0100 +OSV C6 H6A SINGLE n 1.092 0.0100 0.990 0.0100 +OSV C7 H7 SINGLE n 1.092 0.0100 0.990 0.0100 +OSV C7 H7A SINGLE n 1.092 0.0100 0.990 0.0100 +OSV C8 H8 SINGLE n 1.092 0.0100 0.990 0.0100 +OSV C8 H8A SINGLE n 1.092 0.0100 0.990 0.0100 +OSV C9 H9 SINGLE n 1.092 0.0100 0.990 0.0100 +OSV C9 H9A SINGLE n 1.092 0.0100 0.990 0.0100 +OSV C10 H10 SINGLE n 1.092 0.0100 0.990 0.0100 +OSV C10 H10A SINGLE n 1.092 0.0100 0.990 0.0100 +OSV C11 H11 SINGLE n 1.092 0.0100 0.990 0.0100 +OSV C11 H11A SINGLE n 1.092 0.0100 0.990 0.0100 +OSV S16 HS16 SINGLE n 1.338 0.0100 1.253 0.0200 +OSV S17 HS17 SINGLE n 1.338 0.0100 1.253 0.0200 +OSV S18 HS18 SINGLE n 1.338 0.0100 1.253 0.0200 +OSV CAA HAA SINGLE n 1.092 0.0100 0.972 0.0148 +OSV CAA HAAA SINGLE n 1.092 0.0100 0.972 0.0148 +OSV CAA HAAB SINGLE n 1.092 0.0100 0.972 0.0148 +OSV CAB HAB SINGLE n 1.092 0.0100 0.972 0.0148 +OSV CAB HABA SINGLE n 1.092 0.0100 0.972 0.0148 +OSV CAB HABB SINGLE n 1.092 0.0100 0.972 0.0148 +OSV CAF HAF SINGLE n 1.085 0.0150 0.945 0.0140 +OSV CAG HAG SINGLE n 1.085 0.0150 0.941 0.0169 +OSV CAH HAH SINGLE n 1.085 0.0150 0.941 0.0103 +OSV CAI HAI SINGLE n 1.085 0.0150 0.944 0.0137 +OSV CAJ HAJ SINGLE n 1.085 0.0150 0.942 0.0100 +OSV NAL HNAL SINGLE n 1.013 0.0120 0.881 0.0200 +OSV CAX HAX SINGLE n 1.092 0.0100 0.987 0.0100 +OSV CBA HBA SINGLE n 1.092 0.0100 0.997 0.0193 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +OSV RU N C 180.00 5.0 +OSV RU S17 C7 109.47 5.0 +OSV RU S17 C8 109.47 5.0 +OSV RU S17 HS17 109.47 5.0 +OSV RU NAM CAW 126.9180 5.0 +OSV RU NAM CAS 126.9180 5.0 +OSV RU NAK CAH 120.3990 5.0 +OSV RU NAK CAV 120.3990 5.0 +OSV RU S18 C9 109.47 5.0 +OSV RU S18 C10 109.47 5.0 +OSV RU S18 HS18 109.47 5.0 +OSV RU S16 C6 109.47 5.0 +OSV RU S16 C11 109.47 5.0 +OSV RU S16 HS16 109.47 5.0 +OSV N C S 180.000 3.00 +OSV C S HS 100.328 3.00 +OSV C7 C6 S16 109.020 1.50 +OSV C7 C6 H6 108.963 1.50 +OSV C7 C6 H6A 108.963 1.50 +OSV S16 C6 H6 109.086 1.50 +OSV S16 C6 H6A 109.086 1.50 +OSV H6 C6 H6A 107.876 2.14 +OSV C6 C7 S17 109.020 1.50 +OSV C6 C7 H7 108.963 1.50 +OSV C6 C7 H7A 108.963 1.50 +OSV S17 C7 H7 109.086 1.50 +OSV S17 C7 H7A 109.086 1.50 +OSV H7 C7 H7A 107.876 2.14 +OSV S17 C8 C9 109.020 1.50 +OSV S17 C8 H8 109.086 1.50 +OSV S17 C8 H8A 109.086 1.50 +OSV C9 C8 H8 108.963 1.50 +OSV C9 C8 H8A 108.963 1.50 +OSV H8 C8 H8A 107.876 2.14 +OSV C8 C9 S18 109.020 1.50 +OSV C8 C9 H9 108.963 1.50 +OSV C8 C9 H9A 108.963 1.50 +OSV S18 C9 H9 109.086 1.50 +OSV S18 C9 H9A 109.086 1.50 +OSV H9 C9 H9A 107.876 2.14 +OSV S18 C10 C11 109.020 1.50 +OSV S18 C10 H10 109.086 1.50 +OSV S18 C10 H10A 109.086 1.50 +OSV C11 C10 H10 108.963 1.50 +OSV C11 C10 H10A 108.963 1.50 +OSV H10 C10 H10A 107.876 2.14 +OSV C10 C11 S16 109.020 1.50 +OSV C10 C11 H11 108.963 1.50 +OSV C10 C11 H11A 108.963 1.50 +OSV S16 C11 H11 109.086 1.50 +OSV S16 C11 H11A 109.086 1.50 +OSV H11 C11 H11A 107.876 2.14 +OSV C6 S16 C11 99.298 3.00 +OSV C6 S16 HS16 98.935 3.00 +OSV C11 S16 HS16 98.935 3.00 +OSV C7 S17 C8 99.298 3.00 +OSV C7 S17 HS17 98.935 3.00 +OSV C8 S17 HS17 98.935 3.00 +OSV C9 S18 C10 99.298 3.00 +OSV C9 S18 HS18 98.935 3.00 +OSV C10 S18 HS18 98.935 3.00 +OSV CBA CAA HAA 109.598 1.50 +OSV CBA CAA HAAA 109.598 1.50 +OSV CBA CAA HAAB 109.598 1.50 +OSV HAA CAA HAAA 109.425 1.50 +OSV HAA CAA HAAB 109.425 1.50 +OSV HAAA CAA HAAB 109.425 1.50 +OSV CBA CAB HAB 109.598 1.50 +OSV CBA CAB HABA 109.598 1.50 +OSV CBA CAB HABB 109.598 1.50 +OSV HAB CAB HABA 109.425 1.50 +OSV HAB CAB HABB 109.425 1.50 +OSV HABA CAB HABB 109.425 1.50 +OSV CAP CAF CAG 121.136 1.50 +OSV CAP CAF HAF 119.363 1.50 +OSV CAG CAF HAF 119.498 1.50 +OSV CAF CAG CAS 118.387 1.50 +OSV CAF CAG HAG 120.825 1.50 +OSV CAS CAG HAG 120.788 1.50 +OSV CAO CAH NAK 121.289 3.00 +OSV CAO CAH HAH 119.462 3.00 +OSV NAK CAH HAH 119.249 2.72 +OSV CAU CAI CAO 119.895 3.00 +OSV CAU CAI HAI 119.944 2.08 +OSV CAO CAI HAI 120.161 1.50 +OSV CAT CAJ CAP 118.564 1.50 +OSV CAT CAJ HAJ 120.643 1.50 +OSV CAP CAJ HAJ 120.793 1.50 +OSV CAH NAK CAV 119.202 3.00 +OSV CAQ NAL CAR 111.728 1.50 +OSV CAQ NAL HNAL 123.465 3.00 +OSV CAR NAL HNAL 124.807 3.00 +OSV CAW NAM CAS 106.164 1.50 +OSV CBA OAN CAP 118.427 3.00 +OSV F1 CAO CAH 120.040 3.00 +OSV F1 CAO CAI 119.932 3.00 +OSV CAH CAO CAI 120.028 3.00 +OSV CAF CAP CAJ 121.471 1.50 +OSV CAF CAP OAN 118.448 3.00 +OSV CAJ CAP OAN 120.080 3.00 +OSV OAC CAQ NAL 125.440 1.78 +OSV OAC CAQ CAX 126.555 3.00 +OSV NAL CAQ CAX 108.005 1.53 +OSV OAD CAR NAL 124.796 2.19 +OSV OAD CAR CAY 127.650 1.66 +OSV NAL CAR CAY 107.554 1.50 +OSV CAG CAS NAM 129.874 1.50 +OSV CAG CAS CAT 120.538 1.50 +OSV NAM CAS CAT 109.588 1.50 +OSV CAJ CAT CAS 119.906 1.50 +OSV CAJ CAT CAZ 133.374 3.00 +OSV CAS CAT CAZ 106.720 3.00 +OSV CAI CAU CAX 120.298 3.00 +OSV CAI CAU CAV 119.193 1.50 +OSV CAX CAU CAV 120.509 3.00 +OSV NAK CAV CAU 120.393 3.00 +OSV NAK CAV CAW 119.194 3.00 +OSV CAU CAV CAW 120.413 1.50 +OSV NAM CAW CAV 126.762 3.00 +OSV NAM CAW CAZ 109.413 1.50 +OSV CAV CAW CAZ 123.824 3.00 +OSV CAQ CAX CAU 111.197 3.00 +OSV CAQ CAX CAY 101.524 2.90 +OSV CAQ CAX HAX 109.156 3.00 +OSV CAU CAX CAY 109.139 3.00 +OSV CAU CAX HAX 108.592 2.92 +OSV CAY CAX HAX 110.284 3.00 +OSV CAR CAY CAX 109.413 3.00 +OSV CAR CAY CAZ 133.907 3.00 +OSV CAX CAY CAZ 116.679 1.50 +OSV CAT CAZ CAW 108.115 3.00 +OSV CAT CAZ CAY 130.426 3.00 +OSV CAW CAZ CAY 121.458 3.00 +OSV CAA CBA CAB 112.527 1.50 +OSV CAA CBA OAN 107.837 3.00 +OSV CAA CBA HBA 109.532 1.50 +OSV CAB CBA OAN 107.837 3.00 +OSV CAB CBA HBA 109.532 1.50 +OSV OAN CBA HBA 109.510 1.50 +OSV N RU S17 176.53 1.74 +OSV N RU NAM 87.22 4.47 +OSV N RU NAK 87.22 4.47 +OSV N RU S18 92.28 2.78 +OSV N RU S16 92.28 2.78 +OSV S17 RU NAM 92.28 2.78 +OSV S17 RU NAK 92.28 2.78 +OSV S17 RU S18 88.25 0.52 +OSV S17 RU S16 88.25 0.52 +OSV NAM RU NAK 87.22 4.47 +OSV NAM RU S18 92.28 2.78 +OSV NAM RU S16 176.53 1.74 +OSV NAK RU S18 176.53 1.74 +OSV NAK RU S16 92.28 2.78 +OSV S18 RU S16 88.25 0.52 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +OSV sp3_sp3_1 HAA CAA CBA CAB -60.000 10.0 3 +OSV sp3_sp3_2 HAB CAB CBA CAA 180.000 10.0 3 +OSV const_0 CAP CAF CAG CAS 0.000 0.0 1 +OSV const_1 CAG CAF CAP OAN 180.000 0.0 1 +OSV const_2 CAF CAG CAS NAM 180.000 0.0 1 +OSV sp2_sp2_1 CAO CAH NAK CAV 0.000 5.0 1 +OSV sp2_sp2_2 NAK CAH CAO F1 180.000 5.0 1 +OSV sp2_sp2_3 CAU CAI CAO F1 180.000 5.0 1 +OSV sp2_sp2_4 CAO CAI CAU CAX 180.000 5.0 1 +OSV const_3 CAT CAJ CAP OAN 180.000 0.0 1 +OSV const_4 CAP CAJ CAT CAS 0.000 0.0 1 +OSV sp2_sp2_5 CAU CAV NAK CAH 0.000 5.0 1 +OSV sp2_sp2_6 OAC CAQ NAL CAR 180.000 5.0 1 +OSV sp2_sp2_7 OAD CAR NAL CAQ 180.000 5.0 1 +OSV const_5 CAG CAS NAM CAW 180.000 0.0 1 +OSV const_6 CAV CAW NAM CAS 180.000 0.0 1 +OSV sp2_sp2_8 CAF CAP OAN CBA 180.000 5.0 2 +OSV sp2_sp3_1 CAA CBA OAN CAP 180.000 20.0 3 +OSV sp2_sp3_2 OAC CAQ CAX CAU -60.000 20.0 6 +OSV sp2_sp2_9 OAD CAR CAY CAX 180.000 5.0 1 +OSV const_7 CAG CAS CAT CAJ 0.000 0.0 1 +OSV const_8 CAJ CAT CAZ CAW 180.000 0.0 1 +OSV sp2_sp2_10 CAI CAU CAV NAK 0.000 5.0 1 +OSV sp2_sp3_3 CAI CAU CAX CAQ -60.000 20.0 6 +OSV sp2_sp2_11 NAK CAV CAW NAM 0.000 5.0 1 +OSV const_9 NAM CAW CAZ CAT 0.000 0.0 1 +OSV sp2_sp3_4 CAR CAY CAX CAQ 0.000 20.0 6 +OSV sp2_sp2_12 CAR CAY CAZ CAT 0.000 5.0 1 +OSV sp3_sp3_3 S16 C6 C7 S17 180.000 10.0 3 +OSV sp3_sp3_4 C7 C6 S16 C11 -60.000 10.0 3 +OSV sp3_sp3_5 C6 C7 S17 C8 -60.000 10.0 3 +OSV sp3_sp3_6 C9 C8 S17 C7 180.000 10.0 3 +OSV sp3_sp3_7 S17 C8 C9 S18 180.000 10.0 3 +OSV sp3_sp3_8 C8 C9 S18 C10 -60.000 10.0 3 +OSV sp3_sp3_9 C11 C10 S18 C9 180.000 10.0 3 +OSV sp3_sp3_10 S18 C10 C11 S16 180.000 10.0 3 +OSV sp3_sp3_11 C10 C11 S16 C6 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +OSV chir_1 S16 C6 C11 HS16 both +OSV chir_2 S17 C7 C8 HS17 both +OSV chir_3 S18 C9 C10 HS18 both +OSV chir_4 CAX CAQ CAY CAU positive +OSV chir_5 CBA OAN CAA CAB both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +OSV plan-12 RU 0.060 +OSV plan-12 NAM 0.060 +OSV plan-12 CAW 0.060 +OSV plan-12 CAS 0.060 +OSV plan-13 RU 0.060 +OSV plan-13 NAK 0.060 +OSV plan-13 CAH 0.060 +OSV plan-13 CAV 0.060 +OSV plan-1 CAF 0.020 +OSV plan-1 CAG 0.020 +OSV plan-1 CAJ 0.020 +OSV plan-1 CAP 0.020 +OSV plan-1 CAS 0.020 +OSV plan-1 CAT 0.020 +OSV plan-1 CAZ 0.020 +OSV plan-1 HAF 0.020 +OSV plan-1 HAG 0.020 +OSV plan-1 HAJ 0.020 +OSV plan-1 NAM 0.020 +OSV plan-1 OAN 0.020 +OSV plan-2 CAG 0.020 +OSV plan-2 CAJ 0.020 +OSV plan-2 CAS 0.020 +OSV plan-2 CAT 0.020 +OSV plan-2 CAV 0.020 +OSV plan-2 CAW 0.020 +OSV plan-2 CAY 0.020 +OSV plan-2 CAZ 0.020 +OSV plan-2 NAM 0.020 +OSV plan-3 CAH 0.020 +OSV plan-3 CAO 0.020 +OSV plan-3 HAH 0.020 +OSV plan-3 NAK 0.020 +OSV plan-4 CAI 0.020 +OSV plan-4 CAO 0.020 +OSV plan-4 CAU 0.020 +OSV plan-4 HAI 0.020 +OSV plan-5 CAQ 0.020 +OSV plan-5 CAR 0.020 +OSV plan-5 HNAL 0.020 +OSV plan-5 NAL 0.020 +OSV plan-6 CAH 0.020 +OSV plan-6 CAI 0.020 +OSV plan-6 CAO 0.020 +OSV plan-6 F1 0.020 +OSV plan-7 CAQ 0.020 +OSV plan-7 CAX 0.020 +OSV plan-7 NAL 0.020 +OSV plan-7 OAC 0.020 +OSV plan-8 CAR 0.020 +OSV plan-8 CAY 0.020 +OSV plan-8 NAL 0.020 +OSV plan-8 OAD 0.020 +OSV plan-9 CAI 0.020 +OSV plan-9 CAU 0.020 +OSV plan-9 CAV 0.020 +OSV plan-9 CAX 0.020 +OSV plan-10 CAU 0.020 +OSV plan-10 CAV 0.020 +OSV plan-10 CAW 0.020 +OSV plan-10 NAK 0.020 +OSV plan-11 CAR 0.020 +OSV plan-11 CAX 0.020 +OSV plan-11 CAY 0.020 +OSV plan-11 CAZ 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +OSV ring-1 CAF YES +OSV ring-1 CAG YES +OSV ring-1 CAJ YES +OSV ring-1 CAP YES +OSV ring-1 CAS YES +OSV ring-1 CAT YES +OSV ring-2 CAH NO +OSV ring-2 CAI NO +OSV ring-2 NAK NO +OSV ring-2 CAO NO +OSV ring-2 CAU NO +OSV ring-2 CAV NO +OSV ring-3 NAL NO +OSV ring-3 CAQ NO +OSV ring-3 CAR NO +OSV ring-3 CAX NO +OSV ring-3 CAY NO +OSV ring-4 NAM YES +OSV ring-4 CAS YES +OSV ring-4 CAT YES +OSV ring-4 CAW YES +OSV ring-4 CAZ YES +OSV ring-5 CAU NO +OSV ring-5 CAV NO +OSV ring-5 CAW NO +OSV ring-5 CAX NO +OSV ring-5 CAY NO +OSV ring-5 CAZ NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OSV acedrg 311 'dictionary generator' +OSV 'acedrg_database' 12 'data source' +OSV rdkit 2019.09.1 'Chemoinformatics tool' +OSV servalcat 0.4.93 'optimization tool' +OSV metalCoord 0.1.63 'metal coordination analysis' diff --git a/o/OT1.cif b/o/OT1.cif new file mode 100644 index 000000000..5b13e6ec7 --- /dev/null +++ b/o/OT1.cif @@ -0,0 +1,407 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +OT1 OT1 . NON-POLYMER 47 22 . + +data_comp_OT1 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +OT1 IR IR IR IR 3.00 0.679 25.762 34.310 +OT1 C1 C1 C CR5 -1 1.754 26.835 32.956 +OT1 C2 C2 C CH3 0 0.815 25.266 31.253 +OT1 C3 C3 C CH3 0 2.927 28.726 34.151 +OT1 C4 C4 C CR56 0 2.808 28.302 31.655 +OT1 C5 C5 C CR56 0 2.222 27.341 30.841 +OT1 C6 C6 C CR16 0 2.340 27.387 29.454 +OT1 C7 C7 C CR16 0 3.069 28.437 28.927 +OT1 C8 C8 C CR16 0 3.657 29.401 29.742 +OT1 C9 C9 C CR16 0 3.542 29.358 31.120 +OT1 C10 C10 C CR5 -1 2.099 25.014 35.532 +OT1 C11 C11 C CH3 0 3.590 25.214 35.469 +OT1 C12 C12 C CR5 0 1.417 23.967 34.831 +OT1 C13 C13 C CH3 0 2.112 22.961 33.953 +OT1 C14 C14 C CR5 0 0.013 24.064 35.143 +OT1 C15 C15 C CH3 0 -1.109 23.198 34.635 +OT1 C16 C16 C CR5 0 -0.168 25.179 36.031 +OT1 C17 C17 C CH3 0 -1.502 25.614 36.576 +OT1 C18 C18 C CR5 0 1.119 25.770 36.273 +OT1 C19 C19 C CH3 0 1.346 26.953 37.175 +OT1 N1 N1 N NR5 0 1.579 26.449 31.656 +OT1 N2 N2 N NR5 1 2.515 27.981 32.959 +OT1 CL1 CL1 CL CL -1 -0.609 27.787 34.082 +OT1 H1 H1 H H 0 0.336 25.453 30.432 +OT1 H2 H2 H H 0 0.181 25.036 31.949 +OT1 H3 H3 H H 0 1.421 24.524 31.111 +OT1 H4 H4 H H 0 3.815 29.090 34.017 +OT1 H5 H5 H H 0 2.937 28.135 34.914 +OT1 H6 H6 H H 0 2.302 29.449 34.311 +OT1 H7 H7 H H 0 1.945 26.740 28.898 +OT1 H8 H8 H H 0 3.170 28.500 27.994 +OT1 H9 H9 H H 0 4.147 30.101 29.347 +OT1 H10 H10 H H 0 3.943 30.012 31.662 +OT1 H11 H11 H H 0 3.843 26.009 35.962 +OT1 H12 H12 H H 0 3.868 25.319 34.544 +OT1 H13 H13 H H 0 4.039 24.444 35.855 +OT1 H14 H14 H H 0 1.479 22.305 33.624 +OT1 H15 H15 H H 0 2.800 22.501 34.461 +OT1 H16 H16 H H 0 2.520 23.414 33.197 +OT1 H17 H17 H H 0 -1.703 22.962 35.366 +OT1 H18 H18 H H 0 -0.754 22.382 34.249 +OT1 H19 H19 H H 0 -1.609 23.681 33.958 +OT1 H20 H20 H H 0 -1.387 26.319 37.232 +OT1 H21 H21 H H 0 -1.942 24.861 37.003 +OT1 H22 H22 H H 0 -2.058 25.940 35.850 +OT1 H23 H23 H H 0 0.700 27.649 36.971 +OT1 H24 H24 H H 0 2.239 27.308 37.047 +OT1 H25 H25 H H 0 1.239 26.681 38.100 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +OT1 C1 C[5](N[5]C[5,6a]C)2{2|C<3>} +OT1 C2 C(N[5]C[5,6a]C[5])(H)3 +OT1 C3 C(N[5]C[5,6a]C[5])(H)3 +OT1 C4 C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(N[5]C[5]C){1|C<3>,1|C<4>,2|H<1>} +OT1 C5 C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(N[5]C[5]C){1|C<3>,1|C<4>,2|H<1>} +OT1 C6 C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|N<3>} +OT1 C7 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +OT1 C8 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +OT1 C9 C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|N<3>} +OT1 C10 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +OT1 C11 C(C[5a]C[5a]2)(H)3 +OT1 C12 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +OT1 C13 C(C[5a]C[5a]2)(H)3 +OT1 C14 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +OT1 C15 C(C[5a]C[5a]2)(H)3 +OT1 C16 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +OT1 C17 C(C[5a]C[5a]2)(H)3 +OT1 C18 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +OT1 C19 C(C[5a]C[5a]2)(H)3 +OT1 N1 N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5])(CH3){1|C<4>,1|H<1>,2|C<3>} +OT1 N2 N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5])(CH3){1|C<4>,1|H<1>,2|C<3>} +OT1 CL1 Cl +OT1 H1 H(CN[5]HH) +OT1 H2 H(CN[5]HH) +OT1 H3 H(CN[5]HH) +OT1 H4 H(CN[5]HH) +OT1 H5 H(CN[5]HH) +OT1 H6 H(CN[5]HH) +OT1 H7 H(C[6a]C[5,6a]C[6a]) +OT1 H8 H(C[6a]C[6a]2) +OT1 H9 H(C[6a]C[6a]2) +OT1 H10 H(C[6a]C[5,6a]C[6a]) +OT1 H11 H(CC[5a]HH) +OT1 H12 H(CC[5a]HH) +OT1 H13 H(CC[5a]HH) +OT1 H14 H(CC[5a]HH) +OT1 H15 H(CC[5a]HH) +OT1 H16 H(CC[5a]HH) +OT1 H17 H(CC[5a]HH) +OT1 H18 H(CC[5a]HH) +OT1 H19 H(CC[5a]HH) +OT1 H20 H(CC[5a]HH) +OT1 H21 H(CC[5a]HH) +OT1 H22 H(CC[5a]HH) +OT1 H23 H(CC[5a]HH) +OT1 H24 H(CC[5a]HH) +OT1 H25 H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +OT1 C1 IR SINGLE n 2.02 0.02 2.02 0.02 +OT1 C10 IR SINGLE n 2.02 0.02 2.02 0.02 +OT1 C12 IR SINGLE n 2.02 0.02 2.02 0.02 +OT1 C14 IR SINGLE n 2.02 0.02 2.02 0.02 +OT1 C16 IR SINGLE n 2.02 0.02 2.02 0.02 +OT1 C18 IR SINGLE n 2.02 0.02 2.02 0.02 +OT1 IR CL1 SINGLE n 2.41 0.02 2.41 0.02 +OT1 C1 N1 SINGLE y 1.362 0.0200 1.362 0.0200 +OT1 C1 N2 DOUBLE y 1.362 0.0200 1.362 0.0200 +OT1 C2 N1 SINGLE n 1.463 0.0100 1.463 0.0100 +OT1 C3 N2 SINGLE n 1.463 0.0100 1.463 0.0100 +OT1 C4 C5 DOUBLE y 1.389 0.0102 1.389 0.0102 +OT1 C4 C9 SINGLE y 1.391 0.0100 1.391 0.0100 +OT1 C4 N2 SINGLE y 1.364 0.0189 1.364 0.0189 +OT1 C5 C6 SINGLE y 1.391 0.0100 1.391 0.0100 +OT1 C5 N1 SINGLE y 1.364 0.0189 1.364 0.0189 +OT1 C6 C7 DOUBLE y 1.384 0.0100 1.384 0.0100 +OT1 C7 C8 SINGLE y 1.394 0.0142 1.394 0.0142 +OT1 C8 C9 DOUBLE y 1.384 0.0100 1.384 0.0100 +OT1 C10 C11 SINGLE n 1.500 0.0100 1.500 0.0100 +OT1 C10 C12 SINGLE y 1.404 0.0200 1.404 0.0200 +OT1 C10 C18 SINGLE y 1.404 0.0200 1.404 0.0200 +OT1 C12 C13 SINGLE n 1.500 0.0100 1.500 0.0100 +OT1 C12 C14 DOUBLE y 1.404 0.0200 1.404 0.0200 +OT1 C14 C15 SINGLE n 1.500 0.0100 1.500 0.0100 +OT1 C14 C16 SINGLE y 1.404 0.0200 1.404 0.0200 +OT1 C16 C17 SINGLE n 1.500 0.0100 1.500 0.0100 +OT1 C16 C18 DOUBLE y 1.404 0.0200 1.404 0.0200 +OT1 C18 C19 SINGLE n 1.500 0.0100 1.500 0.0100 +OT1 C2 H1 SINGLE n 1.092 0.0100 0.969 0.0150 +OT1 C2 H2 SINGLE n 1.092 0.0100 0.969 0.0150 +OT1 C2 H3 SINGLE n 1.092 0.0100 0.969 0.0150 +OT1 C3 H4 SINGLE n 1.092 0.0100 0.969 0.0150 +OT1 C3 H5 SINGLE n 1.092 0.0100 0.969 0.0150 +OT1 C3 H6 SINGLE n 1.092 0.0100 0.969 0.0150 +OT1 C6 H7 SINGLE n 1.085 0.0150 0.940 0.0114 +OT1 C7 H8 SINGLE n 1.085 0.0150 0.941 0.0148 +OT1 C8 H9 SINGLE n 1.085 0.0150 0.941 0.0148 +OT1 C9 H10 SINGLE n 1.085 0.0150 0.940 0.0114 +OT1 C11 H11 SINGLE n 1.092 0.0100 0.971 0.0135 +OT1 C11 H12 SINGLE n 1.092 0.0100 0.971 0.0135 +OT1 C11 H13 SINGLE n 1.092 0.0100 0.971 0.0135 +OT1 C13 H14 SINGLE n 1.092 0.0100 0.971 0.0135 +OT1 C13 H15 SINGLE n 1.092 0.0100 0.971 0.0135 +OT1 C13 H16 SINGLE n 1.092 0.0100 0.971 0.0135 +OT1 C15 H17 SINGLE n 1.092 0.0100 0.971 0.0135 +OT1 C15 H18 SINGLE n 1.092 0.0100 0.971 0.0135 +OT1 C15 H19 SINGLE n 1.092 0.0100 0.971 0.0135 +OT1 C17 H20 SINGLE n 1.092 0.0100 0.971 0.0135 +OT1 C17 H21 SINGLE n 1.092 0.0100 0.971 0.0135 +OT1 C17 H22 SINGLE n 1.092 0.0100 0.971 0.0135 +OT1 C19 H23 SINGLE n 1.092 0.0100 0.971 0.0135 +OT1 C19 H24 SINGLE n 1.092 0.0100 0.971 0.0135 +OT1 C19 H25 SINGLE n 1.092 0.0100 0.971 0.0135 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +OT1 IR C1 N1 126.0405 5.0 +OT1 IR C1 N2 126.0405 5.0 +OT1 N1 C1 N2 107.919 3.00 +OT1 N1 C2 H1 109.437 1.50 +OT1 N1 C2 H2 109.437 1.50 +OT1 N1 C2 H3 109.437 1.50 +OT1 H1 C2 H2 109.440 1.50 +OT1 H1 C2 H3 109.440 1.50 +OT1 H2 C2 H3 109.440 1.50 +OT1 N2 C3 H4 109.437 1.50 +OT1 N2 C3 H5 109.437 1.50 +OT1 N2 C3 H6 109.437 1.50 +OT1 H4 C3 H5 109.440 1.50 +OT1 H4 C3 H6 109.440 1.50 +OT1 H5 C3 H6 109.440 1.50 +OT1 C5 C4 C9 121.734 1.50 +OT1 C5 C4 N2 108.121 3.00 +OT1 C9 C4 N2 130.144 3.00 +OT1 C4 C5 C6 121.734 1.50 +OT1 C4 C5 N1 108.121 3.00 +OT1 C6 C5 N1 130.144 3.00 +OT1 C5 C6 C7 116.544 1.50 +OT1 C5 C6 H7 121.842 1.50 +OT1 C7 C6 H7 121.614 1.50 +OT1 C6 C7 C8 121.722 1.50 +OT1 C6 C7 H8 118.985 1.50 +OT1 C8 C7 H8 119.293 1.50 +OT1 C7 C8 C9 121.722 1.50 +OT1 C7 C8 H9 119.293 1.50 +OT1 C9 C8 H9 118.985 1.50 +OT1 C4 C9 C8 116.544 1.50 +OT1 C4 C9 H10 121.842 1.50 +OT1 C8 C9 H10 121.614 1.50 +OT1 C11 C10 C12 126.000 3.00 +OT1 C11 C10 C18 126.000 3.00 +OT1 C12 C10 C18 108.000 1.50 +OT1 C10 C11 H11 109.590 1.50 +OT1 C10 C11 H12 109.590 1.50 +OT1 C10 C11 H13 109.590 1.50 +OT1 H11 C11 H12 109.322 1.87 +OT1 H11 C11 H13 109.322 1.87 +OT1 H12 C11 H13 109.322 1.87 +OT1 C10 C12 C13 126.000 3.00 +OT1 C10 C12 C14 108.000 1.50 +OT1 C13 C12 C14 126.000 3.00 +OT1 C12 C13 H14 109.590 1.50 +OT1 C12 C13 H15 109.590 1.50 +OT1 C12 C13 H16 109.590 1.50 +OT1 H14 C13 H15 109.322 1.87 +OT1 H14 C13 H16 109.322 1.87 +OT1 H15 C13 H16 109.322 1.87 +OT1 C12 C14 C15 126.000 3.00 +OT1 C12 C14 C16 108.000 1.50 +OT1 C15 C14 C16 126.000 3.00 +OT1 C14 C15 H17 109.590 1.50 +OT1 C14 C15 H18 109.590 1.50 +OT1 C14 C15 H19 109.590 1.50 +OT1 H17 C15 H18 109.322 1.87 +OT1 H17 C15 H19 109.322 1.87 +OT1 H18 C15 H19 109.322 1.87 +OT1 C14 C16 C17 126.000 3.00 +OT1 C14 C16 C18 108.000 1.50 +OT1 C17 C16 C18 126.000 3.00 +OT1 C16 C17 H20 109.590 1.50 +OT1 C16 C17 H21 109.590 1.50 +OT1 C16 C17 H22 109.590 1.50 +OT1 H20 C17 H21 109.322 1.87 +OT1 H20 C17 H22 109.322 1.87 +OT1 H21 C17 H22 109.322 1.87 +OT1 C10 C18 C16 108.000 1.50 +OT1 C10 C18 C19 126.000 3.00 +OT1 C16 C18 C19 126.000 3.00 +OT1 C18 C19 H23 109.590 1.50 +OT1 C18 C19 H24 109.590 1.50 +OT1 C18 C19 H25 109.590 1.50 +OT1 H23 C19 H24 109.322 1.87 +OT1 H23 C19 H25 109.322 1.87 +OT1 H24 C19 H25 109.322 1.87 +OT1 C1 N1 C2 124.858 3.00 +OT1 C1 N1 C5 107.919 3.00 +OT1 C2 N1 C5 127.223 2.32 +OT1 C1 N2 C3 124.858 3.00 +OT1 C1 N2 C4 107.919 3.00 +OT1 C3 N2 C4 127.223 2.32 +OT1 C14 IR C10 84.52 5.0 +OT1 C14 IR C12 49.12 5.0 +OT1 C14 IR C16 49.12 5.0 +OT1 C14 IR C18 84.52 5.0 +OT1 C14 IR CL1 123.52 5.0 +OT1 C14 IR C1 154.76 5.0 +OT1 C10 IR C12 49.12 5.0 +OT1 C10 IR C16 84.52 5.0 +OT1 C10 IR C18 49.12 5.0 +OT1 C10 IR CL1 138.59 5.0 +OT1 C10 IR C1 90.0 5.0 +OT1 C12 IR C16 84.52 5.0 +OT1 C12 IR C18 84.52 5.0 +OT1 C12 IR CL1 171.52 5.0 +OT1 C12 IR C1 110.21 5.0 +OT1 C16 IR C18 49.12 5.0 +OT1 C16 IR CL1 92.48 5.0 +OT1 C16 IR C1 154.76 5.0 +OT1 C18 IR CL1 99.52 5.0 +OT1 C18 IR C1 110.21 5.0 +OT1 CL1 IR C1 75.52 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +OT1 const_0 N2 C1 N1 C2 180.000 0.0 1 +OT1 const_1 N1 C1 N2 C3 180.000 0.0 1 +OT1 sp2_sp3_1 C10 C12 C13 H14 150.000 20.0 6 +OT1 const_2 C13 C12 C14 C15 0.000 0.0 1 +OT1 sp2_sp3_2 C12 C14 C15 H17 150.000 20.0 6 +OT1 const_3 C15 C14 C16 C17 0.000 0.0 1 +OT1 sp2_sp3_3 C14 C16 C17 H20 150.000 20.0 6 +OT1 const_4 C17 C16 C18 C19 0.000 0.0 1 +OT1 sp2_sp3_4 C10 C18 C19 H23 150.000 20.0 6 +OT1 sp2_sp3_5 C1 N1 C2 H1 150.000 20.0 6 +OT1 sp2_sp3_6 C1 N2 C3 H4 150.000 20.0 6 +OT1 const_5 C5 C4 N2 C3 180.000 0.0 1 +OT1 const_6 C9 C4 C5 C6 0.000 0.0 1 +OT1 const_7 C5 C4 C9 C8 0.000 0.0 1 +OT1 const_8 C4 C5 N1 C2 180.000 0.0 1 +OT1 const_9 C4 C5 C6 C7 0.000 0.0 1 +OT1 const_10 C5 C6 C7 C8 0.000 0.0 1 +OT1 const_11 C6 C7 C8 C9 0.000 0.0 1 +OT1 const_12 C7 C8 C9 C4 0.000 0.0 1 +OT1 sp2_sp3_7 C12 C10 C11 H11 150.000 20.0 6 +OT1 const_13 C11 C10 C12 C13 0.000 0.0 1 +OT1 const_14 C11 C10 C18 C19 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +OT1 plan-4 IR 0.060 +OT1 plan-4 C1 0.060 +OT1 plan-4 N1 0.060 +OT1 plan-4 N2 0.060 +OT1 plan-1 C1 0.020 +OT1 plan-1 C2 0.020 +OT1 plan-1 C3 0.020 +OT1 plan-1 C4 0.020 +OT1 plan-1 C5 0.020 +OT1 plan-1 C6 0.020 +OT1 plan-1 C9 0.020 +OT1 plan-1 N1 0.020 +OT1 plan-1 N2 0.020 +OT1 plan-2 C10 0.020 +OT1 plan-2 C11 0.020 +OT1 plan-2 C12 0.020 +OT1 plan-2 C13 0.020 +OT1 plan-2 C14 0.020 +OT1 plan-2 C15 0.020 +OT1 plan-2 C16 0.020 +OT1 plan-2 C17 0.020 +OT1 plan-2 C18 0.020 +OT1 plan-2 C19 0.020 +OT1 plan-3 C4 0.020 +OT1 plan-3 C5 0.020 +OT1 plan-3 C6 0.020 +OT1 plan-3 C7 0.020 +OT1 plan-3 C8 0.020 +OT1 plan-3 C9 0.020 +OT1 plan-3 H10 0.020 +OT1 plan-3 H7 0.020 +OT1 plan-3 H8 0.020 +OT1 plan-3 H9 0.020 +OT1 plan-3 N1 0.020 +OT1 plan-3 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +OT1 ring-1 C1 NO +OT1 ring-1 C4 NO +OT1 ring-1 C5 NO +OT1 ring-1 N1 NO +OT1 ring-1 N2 NO +OT1 ring-2 C10 YES +OT1 ring-2 C12 YES +OT1 ring-2 C14 YES +OT1 ring-2 C16 YES +OT1 ring-2 C18 YES +OT1 ring-3 C4 YES +OT1 ring-3 C5 YES +OT1 ring-3 C6 YES +OT1 ring-3 C7 YES +OT1 ring-3 C8 YES +OT1 ring-3 C9 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OT1 acedrg 311 'dictionary generator' +OT1 'acedrg_database' 12 'data source' +OT1 rdkit 2019.09.1 'Chemoinformatics tool' +OT1 servalcat 0.4.93 'optimization tool' +OT1 metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/P3C.cif b/p/P3C.cif index c0c2cbca6..83238c6d0 100644 --- a/p/P3C.cif +++ b/p/P3C.cif @@ -1,7 +1,3 @@ -# ------------------------------------------------ -# -# --- LIST OF MONOMERS --- -# data_comp_list loop_ _chem_comp.id @@ -11,47 +7,48 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -P3C P3C 'TRICHLOROPLATINATE ' NON-POLYMER 4 4 . -# ------------------------------------------------------ -# ------------------------------------------------------ -# -# --- DESCRIPTION OF MONOMERS --- -# +P3C P3C TRICHLOROPLATINATE NON-POLYMER 3 0 . + data_comp_P3C -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z - P3C CL3 CL CL 0.000 0.054 0.160 0.292 - P3C PT PT PT -1.000 2.104 -0.726 -0.652 - P3C CL1 CL CL 0.000 4.154 -1.614 -1.596 - P3C CL2 CL CL 0.000 1.020 -0.933 -2.812 -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type - P3C CL3 n/a PT START - P3C PT CL3 CL2 . - P3C CL1 PT . . - P3C CL2 PT . END +P3C PT PT PT PT -1.00 52.350 16.608 23.320 +P3C CL1 CL1 CL CL -1.00 54.632 16.152 23.425 +P3C CL2 CL2 CL CL -1.00 52.239 15.573 21.235 +P3C CL3 CL3 CL CL -1.00 50.067 17.064 23.215 + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd - P3C CL1 PT single 2.425 0.020 - P3C CL2 PT single 2.425 0.020 - P3C PT CL3 single 2.425 0.020 +P3C PT CL1 SING 2.33 0.04 2.33 0.04 +P3C PT CL2 SING 2.33 0.04 2.33 0.04 +P3C PT CL3 SING 2.33 0.04 2.33 0.04 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +P3C acedrg 311 'dictionary generator' +P3C 'acedrg_database' 12 'data source' +P3C rdkit 2019.09.1 'Chemoinformatics tool' +P3C metalCoord 0.1.63 'metal coordination analysis' +P3C servalcat 0.4.93 'optimization tool' + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -59,16 +56,6 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd - P3C CL3 PT CL1 180.000 3.000 - P3C CL3 PT CL2 90.000 3.000 - P3C CL1 PT CL2 90.000 3.000 -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign - P3C chir_01 PT CL3 CL1 CL2 cross1 -# ------------------------------------------------------ +P3C CL1 PT CL2 90.0 5.0 +P3C CL1 PT CL3 180.0 5.0 +P3C CL2 PT CL3 90.0 5.0 diff --git a/p/P4J.cif b/p/P4J.cif new file mode 100644 index 000000000..51399aed7 --- /dev/null +++ b/p/P4J.cif @@ -0,0 +1,346 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +P4J P4J . NON-POLYMER 41 32 . + +data_comp_P4J +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +P4J V01 V01 V V 7.00 -9.179 52.073 -33.006 +P4J V05 V05 V V 7.00 -1.094 51.258 -32.109 +P4J V06 V06 V V 8.00 -10.301 53.137 -30.757 +P4J V02 V02 V V 7.00 -3.963 52.150 -29.003 +P4J V03 V03 V V 8.00 -5.610 53.160 -26.954 +P4J V04 V04 V V 8.00 -5.943 51.348 -24.940 +P4J C01 C01 C CH1 0 -4.478 50.337 -33.540 +P4J C02 C02 C CH1 0 -3.641 51.260 -32.656 +P4J C03 C03 C CH1 0 -4.619 51.858 -31.651 +P4J C04 C04 C CR15 0 -3.919 51.300 -35.829 +P4J C05 C05 C CH1 0 -6.021 51.656 -32.310 +P4J C06 C06 C CR15 0 -3.559 50.729 -37.007 +P4J C07 C07 C CH2 0 -7.154 51.067 -31.544 +P4J C08 C08 C CR15 0 -3.831 49.120 -35.635 +P4J N02 N02 N NRD5 0 -3.507 49.367 -36.886 +P4J N03 N03 N NR5 0 -4.081 50.266 -34.938 +P4J O01 O01 O OC -1 -2.566 50.521 -32.077 +P4J O02 O02 O OC -1 -4.533 51.323 -30.338 +P4J O03 O03 O O2 0 -5.794 50.833 -33.477 +P4J O04 O04 O OC -1 -8.285 50.821 -32.399 +P4J O05 O05 O O -1 -8.544 52.564 -34.427 +P4J O06 O06 O O -1 -10.701 51.551 -33.271 +P4J O07 O07 O O -2 -9.215 53.341 -31.963 +P4J O08 O08 O O -1 -3.841 53.768 -29.263 +P4J O09 O09 O O -1 -2.487 51.572 -28.624 +P4J O10 O10 O O -2 -4.979 51.861 -27.740 +P4J O11 O11 O O -1 -4.409 54.089 -26.351 +P4J O12 O12 O O -1 -6.523 54.041 -27.982 +P4J O13 O13 O O -2 -6.555 52.646 -25.722 +P4J O14 O14 O O -1 -4.323 51.490 -24.811 +P4J O15 O15 O O -1 -6.596 51.261 -23.449 +P4J O16 O16 O O -1 -6.307 49.991 -25.767 +P4J O17 O17 O O -1 -0.618 51.491 -33.655 +P4J O18 O18 O O -1 -0.007 50.305 -31.357 +P4J O19 O19 O O -1 -1.165 52.698 -31.336 +P4J O20 O20 O O -1 -11.788 53.550 -31.284 +P4J O21 O21 O O -1 -10.306 51.579 -30.274 +P4J O22 O22 O O -1 -9.892 54.089 -29.500 +P4J H1 H1 H H 0 -4.460 49.430 -33.159 +P4J H2 H2 H H 0 -3.230 51.974 -33.186 +P4J H3 H3 H H 0 -4.434 52.808 -31.538 +P4J H9 H9 H H 0 -4.021 52.226 -35.645 +P4J H4 H4 H H 0 -6.350 52.539 -32.606 +P4J H5 H5 H H 0 -3.375 51.205 -37.796 +P4J H6 H6 H H 0 -7.417 51.688 -30.820 +P4J H7 H7 H H 0 -6.865 50.211 -31.139 +P4J H8 H8 H H 0 -3.878 48.255 -35.260 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +P4J C01 C[5](N[5a]C[5a]2)(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|N<2>,1|O<1>,4|H<1>} +P4J C02 C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(H)(O){1|C<4>,1|H<1>,2|C<3>} +P4J C03 C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)(O){1|H<1>,1|N<3>} +P4J C04 C[5a](N[5a]C[5a]C[5])(C[5a]N[5a]H)(H){1|C<4>,1|O<2>,2|H<1>} +P4J C05 C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<1>,2|H<1>} +P4J C06 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +P4J C07 C(C[5]C[5]O[5]H)(H)2(O) +P4J C08 C[5a](N[5a]C[5a]C[5])(N[5a]C[5a])(H){1|C<4>,1|O<2>,3|H<1>} +P4J N02 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|H<1>} +P4J N03 N[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(C[5a]N[5a]H){1|O<1>,2|C<4>,2|H<1>} +P4J O01 O(C[5]C[5]2H) +P4J O02 O(C[5]C[5]2H) +P4J O03 O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<1>} +P4J O04 O(CC[5]HH) +P4J O05 O +P4J O06 O +P4J O07 O +P4J O08 O +P4J O09 O +P4J O10 O +P4J O11 O +P4J O12 O +P4J O13 O +P4J O14 O +P4J O15 O +P4J O16 O +P4J O17 O +P4J O18 O +P4J O19 O +P4J O20 O +P4J O21 O +P4J O22 O +P4J H1 H(C[5]N[5a]C[5]O[5]) +P4J H2 H(C[5]C[5]2O) +P4J H3 H(C[5]C[5]2O) +P4J H9 H(C[5a]C[5a]N[5a]) +P4J H4 H(C[5]C[5]O[5]C) +P4J H5 H(C[5a]C[5a]N[5a]) +P4J H6 H(CC[5]HO) +P4J H7 H(CC[5]HO) +P4J H8 H(C[5a]N[5a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +P4J O05 V01 SINGLE n 1.63 0.04 1.63 0.04 +P4J O17 V05 SINGLE n 1.63 0.04 1.63 0.04 +P4J O06 V01 SINGLE n 1.63 0.04 1.63 0.04 +P4J V01 O07 SINGLE n 1.63 0.04 1.63 0.04 +P4J V01 O04 SINGLE n 1.63 0.04 1.63 0.04 +P4J O18 V05 SINGLE n 1.63 0.04 1.63 0.04 +P4J V05 O01 SINGLE n 1.63 0.04 1.63 0.04 +P4J V05 O19 SINGLE n 1.63 0.04 1.63 0.04 +P4J O07 V06 SINGLE n 1.63 0.04 1.63 0.04 +P4J O20 V06 SINGLE n 1.63 0.04 1.63 0.04 +P4J V06 O22 SINGLE n 1.63 0.04 1.63 0.04 +P4J V06 O21 SINGLE n 1.63 0.04 1.63 0.04 +P4J O02 V02 SINGLE n 1.63 0.04 1.63 0.04 +P4J O08 V02 SINGLE n 1.63 0.04 1.63 0.04 +P4J V02 O09 SINGLE n 1.63 0.04 1.63 0.04 +P4J V02 O10 SINGLE n 1.63 0.04 1.63 0.04 +P4J O12 V03 SINGLE n 1.63 0.04 1.63 0.04 +P4J O10 V03 SINGLE n 1.63 0.04 1.63 0.04 +P4J V03 O11 SINGLE n 1.63 0.04 1.63 0.04 +P4J V03 O13 SINGLE n 1.63 0.04 1.63 0.04 +P4J O13 V04 SINGLE n 1.63 0.04 1.63 0.04 +P4J O16 V04 SINGLE n 1.63 0.04 1.63 0.04 +P4J O14 V04 SINGLE n 1.63 0.04 1.63 0.04 +P4J V04 O15 SINGLE n 1.63 0.04 1.63 0.04 +P4J C06 N02 SINGLE y 1.369 0.0200 1.369 0.0200 +P4J C04 C06 DOUBLE y 1.359 0.0100 1.359 0.0100 +P4J C08 N02 DOUBLE y 1.314 0.0100 1.314 0.0100 +P4J C04 N03 SINGLE y 1.374 0.0100 1.374 0.0100 +P4J C08 N03 SINGLE y 1.363 0.0100 1.363 0.0100 +P4J C01 N03 SINGLE n 1.451 0.0100 1.451 0.0100 +P4J C01 O03 SINGLE n 1.409 0.0100 1.409 0.0100 +P4J C05 O03 SINGLE n 1.443 0.0158 1.443 0.0158 +P4J C01 C02 SINGLE n 1.524 0.0134 1.524 0.0134 +P4J C02 O01 SINGLE n 1.422 0.0198 1.422 0.0198 +P4J C02 C03 SINGLE n 1.513 0.0200 1.513 0.0200 +P4J C05 C07 SINGLE n 1.469 0.0200 1.469 0.0200 +P4J C03 C05 SINGLE n 1.540 0.0200 1.540 0.0200 +P4J C07 O04 SINGLE n 1.432 0.0200 1.432 0.0200 +P4J C03 O02 SINGLE n 1.408 0.0188 1.408 0.0188 +P4J C01 H1 SINGLE n 1.092 0.0100 0.983 0.0100 +P4J C02 H2 SINGLE n 1.092 0.0100 0.980 0.0173 +P4J C03 H3 SINGLE n 1.092 0.0100 0.978 0.0200 +P4J C04 H9 SINGLE n 1.085 0.0150 0.950 0.0100 +P4J C05 H4 SINGLE n 1.092 0.0100 0.988 0.0200 +P4J C06 H5 SINGLE n 1.085 0.0150 0.939 0.0195 +P4J C07 H6 SINGLE n 1.092 0.0100 0.990 0.0173 +P4J C07 H7 SINGLE n 1.092 0.0100 0.990 0.0173 +P4J C08 H8 SINGLE n 1.085 0.0150 0.944 0.0105 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +P4J V01 O07 V06 109.47 5.0 +P4J V01 O04 C07 109.47 5.0 +P4J V05 O01 C02 109.47 5.0 +P4J V02 O02 C03 109.47 5.0 +P4J V02 O10 V03 109.47 5.0 +P4J V03 O13 V04 109.47 5.0 +P4J N03 C01 O03 109.196 2.19 +P4J N03 C01 C02 114.548 1.50 +P4J N03 C01 H1 109.029 1.50 +P4J O03 C01 C02 106.024 1.54 +P4J O03 C01 H1 109.401 1.50 +P4J C02 C01 H1 109.650 2.07 +P4J C01 C02 O01 110.739 3.00 +P4J C01 C02 C03 103.028 3.00 +P4J C01 C02 H2 111.026 1.50 +P4J O01 C02 C03 114.793 3.00 +P4J O01 C02 H2 108.146 3.00 +P4J C03 C02 H2 112.221 3.00 +P4J C02 C03 C05 103.037 1.50 +P4J C02 C03 O02 114.793 3.00 +P4J C02 C03 H3 112.221 3.00 +P4J C05 C03 O02 111.404 2.24 +P4J C05 C03 H3 112.803 3.00 +P4J O02 C03 H3 104.869 3.00 +P4J C06 C04 N03 106.542 1.50 +P4J C06 C04 H9 127.159 1.50 +P4J N03 C04 H9 126.299 1.50 +P4J O03 C05 C07 108.082 2.25 +P4J O03 C05 C03 103.894 3.00 +P4J O03 C05 H4 109.120 1.50 +P4J C07 C05 C03 118.590 3.00 +P4J C07 C05 H4 107.403 3.00 +P4J C03 C05 H4 108.724 1.50 +P4J N02 C06 C04 110.833 1.50 +P4J N02 C06 H5 124.629 2.79 +P4J C04 C06 H5 124.538 1.50 +P4J C05 C07 O04 108.867 3.00 +P4J C05 C07 H6 109.558 1.87 +P4J C05 C07 H7 109.558 1.87 +P4J O04 C07 H6 109.869 2.54 +P4J O04 C07 H7 109.869 2.54 +P4J H6 C07 H7 108.900 1.50 +P4J N02 C08 N03 111.279 1.50 +P4J N02 C08 H8 124.572 1.50 +P4J N03 C08 H8 124.150 1.50 +P4J C06 N02 C08 104.654 1.50 +P4J C04 N03 C08 106.692 1.50 +P4J C04 N03 C01 126.272 3.00 +P4J C08 N03 C01 127.035 3.00 +P4J C01 O03 C05 109.526 3.00 +P4J O05 V01 O06 109.44 2.65 +P4J O05 V01 O07 109.44 2.65 +P4J O05 V01 O04 109.44 2.65 +P4J O06 V01 O07 109.44 2.65 +P4J O06 V01 O04 109.44 2.65 +P4J O07 V01 O04 109.44 2.65 +P4J O02 V02 O08 109.44 2.65 +P4J O02 V02 O09 109.44 2.65 +P4J O02 V02 O10 109.44 2.65 +P4J O08 V02 O09 109.44 2.65 +P4J O08 V02 O10 109.44 2.65 +P4J O09 V02 O10 109.44 2.65 +P4J O12 V03 O10 109.44 2.65 +P4J O12 V03 O11 109.44 2.65 +P4J O12 V03 O13 109.44 2.65 +P4J O10 V03 O11 109.44 2.65 +P4J O10 V03 O13 109.44 2.65 +P4J O11 V03 O13 109.44 2.65 +P4J O13 V04 O16 109.44 2.65 +P4J O13 V04 O14 109.44 2.65 +P4J O13 V04 O15 109.44 2.65 +P4J O16 V04 O14 109.44 2.65 +P4J O16 V04 O15 109.44 2.65 +P4J O14 V04 O15 109.44 2.65 +P4J O17 V05 O18 109.44 2.65 +P4J O17 V05 O01 109.44 2.65 +P4J O17 V05 O19 109.44 2.65 +P4J O18 V05 O01 109.44 2.65 +P4J O18 V05 O19 109.44 2.65 +P4J O01 V05 O19 109.44 2.65 +P4J O07 V06 O20 109.44 2.65 +P4J O07 V06 O22 109.44 2.65 +P4J O07 V06 O21 109.44 2.65 +P4J O20 V06 O22 109.44 2.65 +P4J O20 V06 O21 109.44 2.65 +P4J O22 V06 O21 109.44 2.65 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +P4J sp3_sp3_1 N03 C01 C02 O01 180.000 10.0 3 +P4J sp3_sp3_2 N03 C01 O03 C05 -60.000 10.0 3 +P4J sp2_sp3_1 C04 N03 C01 O03 150.000 20.0 6 +P4J sp3_sp3_3 O01 C02 C03 O02 -60.000 10.0 3 +P4J sp3_sp3_4 O02 C03 C05 C07 60.000 10.0 3 +P4J const_0 N03 C04 C06 N02 0.000 0.0 1 +P4J const_1 C06 C04 N03 C08 0.000 0.0 1 +P4J sp3_sp3_5 C07 C05 O03 C01 180.000 10.0 3 +P4J sp3_sp3_6 O03 C05 C07 O04 180.000 10.0 3 +P4J const_2 C04 C06 N02 C08 0.000 0.0 1 +P4J const_3 N03 C08 N02 C06 0.000 0.0 1 +P4J const_4 N02 C08 N03 C04 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +P4J chir_1 C01 O03 N03 C02 negative +P4J chir_2 C02 O01 C01 C03 negative +P4J chir_3 C03 O02 C05 C02 positive +P4J chir_4 C05 O03 C03 C07 positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +P4J plan-1 C01 0.020 +P4J plan-1 C04 0.020 +P4J plan-1 C06 0.020 +P4J plan-1 C08 0.020 +P4J plan-1 H5 0.020 +P4J plan-1 H8 0.020 +P4J plan-1 H9 0.020 +P4J plan-1 N02 0.020 +P4J plan-1 N03 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +P4J ring-1 C01 NO +P4J ring-1 C02 NO +P4J ring-1 C03 NO +P4J ring-1 C05 NO +P4J ring-1 O03 NO +P4J ring-2 C04 YES +P4J ring-2 C06 YES +P4J ring-2 C08 YES +P4J ring-2 N02 YES +P4J ring-2 N03 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +P4J acedrg 311 'dictionary generator' +P4J 'acedrg_database' 12 'data source' +P4J rdkit 2019.09.1 'Chemoinformatics tool' +P4J servalcat 0.4.93 'optimization tool' +P4J metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/P9G.cif b/p/P9G.cif index 24d3bad6c..9554afc8f 100644 --- a/p/P9G.cif +++ b/p/P9G.cif @@ -7,167 +7,234 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -P9G P9G 'diamino(2'-deoxy-5'-guanylic acid- ' NON-POLYMER 67 40 . +P9G P9G "diamino(2'-deoxy-5'-guanylic acid-kappaN~8~)(phenanthridine)platinum" NON-POLYMER 64 39 . data_comp_P9G loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -P9G O3' O O2 0 35.993 8.705 5.247 -P9G OP2 O O 0.000 33.393 6.417 9.130 -P9G P P P 0.000 34.527 5.507 9.461 -P9G OP1 O O2 0.000 34.584 4.147 8.862 -P9G O5' O O2 0.000 35.789 6.285 8.886 -P9G C5' C CH2 0.000 35.775 7.714 8.761 -P9G C4' C CH2 0.000 36.421 8.118 7.457 -P9G O4' O O2 0.000 37.730 7.516 7.363 -P9G C1' C CH2 0.000 37.766 6.582 6.292 -P9G C2' C CH2 0.000 36.316 6.326 5.898 -P9G C3' C CH2 0.000 35.687 7.677 6.195 -P9G N9 N N 0.000 38.586 5.462 6.736 -P9G C8 C CR15 0.000 38.309 4.519 7.697 -P9G N7 N N 0.000 39.310 3.714 7.925 -P9G C5 C CR56 0.000 40.320 4.174 7.087 -P9G C6 C CR6 0.000 41.652 3.718 6.910 -P9G O6 O O 0.000 42.219 2.758 7.451 -P9G N1 N NH2 0.000 42.338 4.496 5.980 -P9G C2 C CR6 0.000 41.816 5.579 5.317 -P9G N2 N NH2 0.000 42.636 6.206 4.459 -P9G N3 N N 0.000 40.584 6.022 5.487 -P9G C4 C CR56 0.000 39.898 5.278 6.379 -P9G PT1 PT PT 0.000 39.363 2.127 9.233 -P9G N12 N NT2 0.000 39.643 0.865 7.677 -P9G N11 N NT2 0.000 39.416 0.548 10.523 -P9G N10 N N 0.000 39.083 3.394 10.795 -P9G C18 C CR16 0.000 38.171 3.090 11.747 -P9G C13 C CR66 0.000 37.980 3.938 12.825 -P9G C12 C CR16 0.000 37.032 3.626 13.794 -P9G C11 C CR16 0.000 36.837 4.476 14.871 -P9G C10 C CR16 0.000 37.593 5.631 14.985 -P9G C16 C CR66 0.000 39.846 4.530 10.910 -P9G C22 C CR16 0.000 40.806 4.822 9.957 -P9G C21 C CR16 0.000 41.547 5.996 10.049 -P9G C20 C CR16 0.000 41.357 6.854 11.119 -P9G C19 C CR16 0.000 40.411 6.554 12.087 -P9G C15 C CR66 0.000 39.656 5.387 11.984 -P9G C14 C CR66 0.000 38.726 5.088 12.936 -P9G C9 C CR16 0.000 38.535 5.940 14.013 -P9G H1 H H 0.000 35.563 9.512 5.505 -P9G H3 H H 0.000 33.831 4.017 8.298 -P9G H4 H H 0.000 36.332 8.160 9.598 -P9G H5 H H 0.000 34.735 8.072 8.780 -P9G H6 H H 0.000 36.518 9.214 7.438 -P9G H7 H H 0.000 38.263 7.052 5.431 -P9G H8 H H 0.000 35.867 5.529 6.509 -P9G H9 H H 0.000 36.228 6.065 4.833 -P9G H10 H H 0.000 34.607 7.581 6.379 -P9G H11 H H 0.000 37.361 4.452 8.210 -P9G H12 H H 0.000 43.285 4.246 5.780 -P9G H13 H H 0.000 42.313 7.005 3.952 -P9G H14 H H 0.000 43.570 5.874 4.327 -P9G H15 H H 0.000 39.714 -0.073 8.017 -P9G H16 H H 0.000 38.868 0.934 7.048 -P9G H17 H H 0.000 39.294 0.878 11.459 -P9G H18 H H 0.000 38.682 -0.092 10.297 -P9G H19 H H 0.000 37.590 2.183 11.666 -P9G H20 H H 0.000 36.448 2.722 13.707 -P9G H21 H H 0.000 36.097 4.238 15.620 -P9G H22 H H 0.000 37.450 6.290 15.829 -P9G H23 H H 0.000 40.980 4.137 9.140 -P9G H24 H H 0.000 42.271 6.238 9.285 -P9G H25 H H 0.000 41.945 7.756 11.199 -P9G H26 H H 0.000 40.259 7.224 12.920 -P9G H27 H H 0.000 39.119 6.845 14.096 -P9G OP3 O O2 0.000 0.840 0.394 0.783 -P9G H29 H H 0.000 0.798 0.912 0.198 +P9G PT1 PT1 PT PT 2.00 1.095 2.379 -0.130 +P9G "O3'" O3' O OH1 0 -2.864 -2.401 -0.456 +P9G OP2 OP2 O O 0 -2.178 2.773 -1.643 +P9G P P P P 0 -3.023 2.448 -2.868 +P9G OP1 OP1 O OP -1 -4.515 2.589 -2.603 +P9G "O5'" O5' O O2 0 -2.769 0.887 -3.227 +P9G "C5'" C5' C CH2 0 -3.000 -0.153 -2.250 +P9G "C4'" C4' C CH1 0 -2.521 -1.486 -2.785 +P9G "O4'" O4' O O2 0 -1.131 -1.367 -3.167 +P9G "C1'" C1' C CH1 0 -0.282 -2.241 -2.430 +P9G "C2'" C2' C CH2 0 -1.210 -3.329 -1.905 +P9G "C3'" C3' C CH1 0 -2.602 -2.696 -1.831 +P9G N9 N9 N NR5 0 0.482 -1.454 -1.456 +P9G C8 C8 C CR15 0 0.496 -0.083 -1.347 +P9G N7 N7 N NRD5 0 1.276 0.372 -0.402 +P9G C5 C5 C CR56 0 1.844 -0.776 0.141 +P9G C6 C6 C CR6 0 2.782 -0.921 1.196 +P9G O6 O6 O O 0 3.323 -0.034 1.871 +P9G N1 N1 N NR16 0 3.096 -2.259 1.427 +P9G C2 C2 C CR6 0 2.571 -3.329 0.740 +P9G N2 N2 N NH2 0 2.987 -4.557 1.103 +P9G N3 N3 N NRD6 0 1.690 -3.199 -0.249 +P9G C4 C4 C CR56 0 1.371 -1.904 -0.497 +P9G N12 N12 N N -1 1.784 2.613 -2.016 +P9G N11 N11 N N -1 0.809 4.377 -0.015 +P9G N10 N10 N NRD6 0 0.472 2.230 1.782 +P9G C18 C18 C CR16 0 1.470 2.595 2.522 +P9G C13 C13 C CR66 0 1.815 1.997 3.759 +P9G C12 C12 C CR16 0 2.949 2.438 4.469 +P9G C11 C11 C CR16 0 3.277 1.863 5.655 +P9G C10 C10 C CR16 0 2.490 0.829 6.177 +P9G C16 C16 C CR66 0 -0.377 1.228 2.245 +P9G C22 C22 C CR16 0 -1.473 0.883 1.436 +P9G C21 C21 C CR16 0 -2.337 -0.095 1.823 +P9G C20 C20 C CR16 0 -2.138 -0.775 3.029 +P9G C19 C19 C CR16 0 -1.067 -0.458 3.828 +P9G C15 C15 C CR66 0 -0.149 0.555 3.470 +P9G C14 C14 C CR66 0 1.006 0.957 4.261 +P9G C9 C9 C CR16 0 1.381 0.393 5.500 +P9G OP3 OP3 O OP -1 -2.576 3.229 -4.093 +P9G H1 H1 H H 0 -3.692 -2.308 -0.338 +P9G H4 H4 H H 0 -2.514 0.065 -1.414 +P9G H5 H5 H H 0 -3.967 -0.209 -2.044 +P9G H6 H6 H H 0 -3.052 -1.691 -3.595 +P9G H7 H7 H H 0 0.361 -2.659 -3.061 +P9G H8 H8 H H 0 -1.216 -4.090 -2.506 +P9G H9 H9 H H 0 -0.923 -3.632 -1.030 +P9G H10 H10 H H 0 -3.283 -3.334 -2.163 +P9G H11 H11 H H 0 -0.026 0.481 -1.889 +P9G H12 H12 H H 0 3.685 -2.424 2.078 +P9G H13 H13 H H 0 2.674 -5.262 0.683 +P9G H14 H14 H H 0 3.566 -4.667 1.754 +P9G H15 H15 H H 0 1.232 3.146 -2.472 +P9G H16 H16 H H 0 2.589 2.996 -1.993 +P9G H17 H17 H H 0 0.094 4.546 0.490 +P9G H18 H18 H H 0 1.519 4.759 0.365 +P9G H19 H19 H H 0 2.036 3.276 2.195 +P9G H20 H20 H H 0 3.480 3.133 4.121 +P9G H21 H21 H H 0 4.037 2.162 6.129 +P9G H22 H22 H H 0 2.722 0.434 7.002 +P9G H23 H23 H H 0 -1.606 1.341 0.621 +P9G H24 H24 H H 0 -3.072 -0.318 1.273 +P9G H25 H25 H H 0 -2.739 -1.453 3.294 +P9G H26 H26 H H 0 -0.958 -0.925 4.637 +P9G H27 H27 H H 0 0.870 -0.309 5.871 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +P9G "O3'" O(C[5]C[5]2H)(H) +P9G OP2 O(PO3) +P9G P P(OC)(O)3 +P9G OP1 O(PO3) +P9G "O5'" O(CC[5]HH)(PO3) +P9G "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +P9G "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,3|H<1>} +P9G "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){1|O<2>,2|C<3>,3|H<1>} +P9G "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +P9G "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(H)2{1|C<4>,1|H<1>,2|C<3>} +P9G "C3'" C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +P9G N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){2|C<3>,2|C<4>,2|H<1>} +P9G C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +P9G N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<2>,1|N<3>,1|O<1>} +P9G C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>} +P9G C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a]H)(O){1|C<3>,1|N<2>,2|N<3>} +P9G O6 O(C[6a]C[5a,6a]N[6a]) +P9G N1 N[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]N)(H){1|C<3>,1|N<2>} +P9G C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a]H)(NHH){1|C<3>,1|N<3>,1|O<1>} +P9G N2 N(C[6a]N[6a]2)(H)2 +P9G N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]N){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +P9G C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|O<1>,1|O<2>,2|H<1>,2|N<3>} +P9G N12 N(H)2 +P9G N11 N(H)2 +P9G N10 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H){1|H<1>,4|C<3>} +P9G C18 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a,6a])(H){1|H<1>,4|C<3>} +P9G C13 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]H){2|H<1>,3|C<3>} +P9G C12 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +P9G C11 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +P9G C10 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +P9G C16 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +P9G C22 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +P9G C21 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +P9G C20 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +P9G C19 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +P9G C15 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H){3|H<1>,4|C<3>} +P9G C14 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,3|C<3>,4|H<1>} +P9G C9 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +P9G OP3 O(PO3) +P9G H1 H(OC[5]) +P9G H4 H(CC[5]HO) +P9G H5 H(CC[5]HO) +P9G H6 H(C[5]C[5]O[5]C) +P9G H7 H(C[5]N[5a]C[5]O[5]) +P9G H8 H(C[5]C[5]2H) +P9G H9 H(C[5]C[5]2H) +P9G H10 H(C[5]C[5]2O) +P9G H11 H(C[5a]N[5a]2) +P9G H12 H(N[6a]C[6a]2) +P9G H13 H(NC[6a]H) +P9G H14 H(NC[6a]H) +P9G H15 H(NH) +P9G H16 H(NH) +P9G H17 H(NH) +P9G H18 H(NH) +P9G H19 H(C[6a]C[6a,6a]N[6a]) +P9G H20 H(C[6a]C[6a,6a]C[6a]) +P9G H21 H(C[6a]C[6a]2) +P9G H22 H(C[6a]C[6a]2) +P9G H23 H(C[6a]C[6a,6a]C[6a]) +P9G H24 H(C[6a]C[6a]2) +P9G H25 H(C[6a]C[6a]2) +P9G H26 H(C[6a]C[6a,6a]C[6a]) +P9G H27 H(C[6a]C[6a,6a]C[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -P9G N2 C2 SING 1.324 0.018 1.324 0.018 -P9G O3' C3' SING 1.424 0.010 1.424 0.010 -P9G C2 N3 DOUB 1.325 0.016 1.325 0.016 -P9G C2 N1 SING 1.368 0.014 1.368 0.014 -P9G N3 C4 SING 1.345 0.012 1.345 0.012 -P9G C2' C3' SING 1.522 0.011 1.522 0.011 -P9G C2' C1' SING 1.522 0.011 1.522 0.011 -P9G N1 C6 SING 1.395 0.015 1.395 0.015 -P9G C3' C4' SING 1.525 0.012 1.525 0.012 -P9G C1' N9 SING 1.463 0.011 1.463 0.011 -P9G C1' O4' SING 1.427 0.011 1.427 0.011 -P9G C4 N9 SING 1.372 0.010 1.372 0.010 -P9G C4 C5 DOUB 1.381 0.020 1.381 0.020 -P9G N9 C8 SING 1.320 0.010 1.320 0.010 -P9G C6 C5 SING 1.418 0.019 1.418 0.019 -P9G C6 O6 DOUB 1.232 0.014 1.232 0.014 -P9G C5 N7 SING 1.381 0.018 1.381 0.018 -P9G O4' C4' SING 1.445 0.012 1.445 0.012 -P9G C4' C5' SING 1.509 0.018 1.509 0.018 -P9G N12 PT1 SING 2.027 0.020 2.027 0.020 -P9G C8 N7 DOUB 1.319 0.017 1.319 0.017 -P9G N7 PT1 SING 2.031 0.020 2.031 0.020 -P9G C5' O5' SING 1.442 0.011 1.442 0.011 -P9G OP1 P SING 1.539 0.016 1.539 0.016 -P9G O5' P SING 1.570 0.017 1.570 0.017 -P9G OP2 P DOUB 1.488 0.012 1.488 0.012 -P9G PT1 N11 SING 2.027 0.020 2.027 0.020 -P9G PT1 N10 SING 2.031 0.020 2.031 0.020 -P9G C22 C21 DOUB 1.372 0.017 1.372 0.017 -P9G C22 C16 SING 1.415 0.010 1.415 0.010 -P9G C21 C20 SING 1.373 0.020 1.373 0.020 -P9G N10 C16 DOUB 1.403 0.016 1.403 0.016 -P9G N10 C18 SING 1.334 0.018 1.334 0.018 -P9G C16 C15 SING 1.411 0.010 1.411 0.010 -P9G C20 C19 DOUB 1.367 0.019 1.367 0.019 -P9G C18 C13 DOUB 1.432 0.020 1.432 0.020 -P9G C15 C19 SING 1.405 0.016 1.405 0.016 -P9G C15 C14 DOUB 1.451 0.020 1.451 0.020 -P9G C13 C14 SING 1.411 0.011 1.411 0.011 -P9G C13 C12 SING 1.408 0.015 1.408 0.015 -P9G C14 C9 SING 1.409 0.013 1.409 0.013 -P9G C12 C11 DOUB 1.367 0.019 1.367 0.019 -P9G C9 C10 DOUB 1.367 0.019 1.367 0.019 -P9G C11 C10 SING 1.373 0.020 1.373 0.020 -P9G O3' H1 SING 0.970 0.012 0.847 0.020 -P9G OP1 H3 SING 0.970 0.012 0.854 0.020 -P9G C5' H4 SING 1.089 0.010 0.975 0.020 -P9G C5' H5 SING 1.089 0.010 0.975 0.020 -P9G C4' H6 SING 1.089 0.010 0.985 0.020 -P9G C1' H7 SING 1.089 0.010 0.987 0.010 -P9G C2' H8 SING 1.089 0.010 0.977 0.015 -P9G C2' H9 SING 1.089 0.010 0.977 0.015 -P9G C3' H10 SING 1.089 0.010 0.988 0.018 -P9G C8 H11 SING 1.082 0.013 0.936 0.010 -P9G N1 H12 SING 1.016 0.010 0.874 0.020 -P9G N2 H13 SING 1.016 0.010 0.872 0.020 -P9G N2 H14 SING 1.016 0.010 0.872 0.020 -P9G N12 H15 SING 1.036 0.016 0.892 0.020 -P9G N12 H16 SING 1.036 0.016 0.892 0.020 -P9G N11 H17 SING 1.036 0.016 0.892 0.020 -P9G N11 H18 SING 1.036 0.016 0.892 0.020 -P9G C18 H19 SING 1.082 0.013 0.942 0.010 -P9G C12 H20 SING 1.082 0.013 0.950 0.020 -P9G C11 H21 SING 1.082 0.013 0.958 0.020 -P9G C10 H22 SING 1.082 0.013 0.958 0.020 -P9G C22 H23 SING 1.082 0.013 0.945 0.020 -P9G C21 H24 SING 1.082 0.013 0.958 0.020 -P9G C20 H25 SING 1.082 0.013 0.958 0.020 -P9G C19 H26 SING 1.082 0.013 0.950 0.020 -P9G C9 H27 SING 1.082 0.013 0.950 0.020 -P9G P OP3 SING 1.539 0.016 1.539 0.016 -P9G OP3 H29 SING 0.970 0.012 0.854 0.020 +P9G N12 PT1 SINGLE n 2.02 0.03 2.02 0.03 +P9G N7 PT1 SINGLE n 2.02 0.03 2.02 0.03 +P9G PT1 N11 SINGLE n 2.02 0.03 2.02 0.03 +P9G PT1 N10 SINGLE n 2.02 0.03 2.02 0.03 +P9G C2 N2 SINGLE n 1.341 0.0143 1.341 0.0143 +P9G "O3'" "C3'" SINGLE n 1.425 0.0128 1.425 0.0128 +P9G C2 N3 DOUBLE y 1.331 0.0119 1.331 0.0119 +P9G N1 C2 SINGLE y 1.374 0.0124 1.374 0.0124 +P9G N3 C4 SINGLE y 1.355 0.0100 1.355 0.0100 +P9G "C2'" "C3'" SINGLE n 1.526 0.0100 1.526 0.0100 +P9G "C1'" "C2'" SINGLE n 1.520 0.0114 1.520 0.0114 +P9G C6 N1 SINGLE y 1.394 0.0120 1.394 0.0120 +P9G "C4'" "C3'" SINGLE n 1.530 0.0119 1.530 0.0119 +P9G "C1'" N9 SINGLE n 1.459 0.0100 1.459 0.0100 +P9G "O4'" "C1'" SINGLE n 1.422 0.0100 1.422 0.0100 +P9G N9 C4 SINGLE y 1.379 0.0100 1.379 0.0100 +P9G C5 C4 DOUBLE y 1.377 0.0100 1.377 0.0100 +P9G N9 C8 SINGLE y 1.373 0.0100 1.373 0.0100 +P9G C5 C6 SINGLE y 1.418 0.0111 1.418 0.0111 +P9G C6 O6 DOUBLE n 1.240 0.0104 1.240 0.0104 +P9G N7 C5 SINGLE y 1.390 0.0100 1.390 0.0100 +P9G "C4'" "O4'" SINGLE n 1.444 0.0100 1.444 0.0100 +P9G "C5'" "C4'" SINGLE n 1.507 0.0100 1.507 0.0100 +P9G C8 N7 DOUBLE y 1.311 0.0104 1.311 0.0104 +P9G "O5'" "C5'" SINGLE n 1.444 0.0118 1.444 0.0118 +P9G P OP1 SINGLE n 1.521 0.0200 1.521 0.0200 +P9G P "O5'" SINGLE n 1.621 0.0100 1.621 0.0100 +P9G OP2 P DOUBLE n 1.521 0.0200 1.521 0.0200 +P9G C22 C21 DOUBLE y 1.364 0.0110 1.364 0.0110 +P9G C16 C22 SINGLE y 1.405 0.0100 1.405 0.0100 +P9G C21 C20 SINGLE y 1.403 0.0128 1.403 0.0128 +P9G N10 C16 DOUBLE y 1.393 0.0119 1.393 0.0119 +P9G N10 C18 SINGLE y 1.299 0.0100 1.299 0.0100 +P9G C16 C15 SINGLE y 1.412 0.0100 1.412 0.0100 +P9G C20 C19 DOUBLE y 1.373 0.0100 1.373 0.0100 +P9G C18 C13 DOUBLE y 1.424 0.0146 1.424 0.0146 +P9G C19 C15 SINGLE y 1.409 0.0100 1.409 0.0100 +P9G C15 C14 DOUBLE y 1.449 0.0100 1.449 0.0100 +P9G C13 C14 SINGLE y 1.409 0.0100 1.409 0.0100 +P9G C13 C12 SINGLE y 1.409 0.0100 1.409 0.0100 +P9G C14 C9 SINGLE y 1.409 0.0100 1.409 0.0100 +P9G C12 C11 DOUBLE y 1.360 0.0112 1.360 0.0112 +P9G C10 C9 DOUBLE y 1.371 0.0100 1.371 0.0100 +P9G C11 C10 SINGLE y 1.402 0.0144 1.402 0.0144 +P9G P OP3 SINGLE n 1.521 0.0200 1.521 0.0200 +P9G "O3'" H1 SINGLE n 0.972 0.0180 0.839 0.0200 +P9G "C5'" H4 SINGLE n 1.092 0.0100 0.991 0.0200 +P9G "C5'" H5 SINGLE n 1.092 0.0100 0.991 0.0200 +P9G "C4'" H6 SINGLE n 1.092 0.0100 0.990 0.0200 +P9G "C1'" H7 SINGLE n 1.092 0.0100 0.993 0.0100 +P9G "C2'" H8 SINGLE n 1.092 0.0100 0.970 0.0100 +P9G "C2'" H9 SINGLE n 1.092 0.0100 0.970 0.0100 +P9G "C3'" H10 SINGLE n 1.092 0.0100 0.991 0.0181 +P9G C8 H11 SINGLE n 1.085 0.0150 0.942 0.0168 +P9G N1 H12 SINGLE n 1.013 0.0120 0.894 0.0200 +P9G N2 H13 SINGLE n 1.013 0.0120 0.877 0.0200 +P9G N2 H14 SINGLE n 1.013 0.0120 0.877 0.0200 +P9G N12 H15 SINGLE n 1.013 0.0120 0.892 0.0200 +P9G N12 H16 SINGLE n 1.013 0.0120 0.892 0.0200 +P9G N11 H17 SINGLE n 1.013 0.0120 0.892 0.0200 +P9G N11 H18 SINGLE n 1.013 0.0120 0.892 0.0200 +P9G C18 H19 SINGLE n 1.085 0.0150 0.944 0.0191 +P9G C12 H20 SINGLE n 1.085 0.0150 0.941 0.0175 +P9G C11 H21 SINGLE n 1.085 0.0150 0.944 0.0200 +P9G C10 H22 SINGLE n 1.085 0.0150 0.944 0.0200 +P9G C22 H23 SINGLE n 1.085 0.0150 0.944 0.0200 +P9G C21 H24 SINGLE n 1.085 0.0150 0.944 0.0200 +P9G C20 H25 SINGLE n 1.085 0.0150 0.944 0.0200 +P9G C19 H26 SINGLE n 1.085 0.0150 0.943 0.0189 +P9G C9 H27 SINGLE n 1.085 0.0150 0.947 0.0200 loop_ _chem_comp_angle.comp_id @@ -176,135 +243,127 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -P9G C3' O3' H1 108.733 3.00 -P9G OP1 P O5' 107.849 3.00 -P9G OP1 P OP2 114.361 1.86 -P9G OP1 P OP3 107.465 0.72 -P9G O5' P OP2 111.691 3.00 -P9G O5' P OP3 107.849 3.00 -P9G OP2 P OP3 114.361 1.86 -P9G P OP1 H3 114.176 3.00 -P9G C5' O5' P 121.608 2.56 -P9G C4' C5' O5' 109.252 1.41 -P9G C4' C5' H4 109.651 0.41 -P9G C4' C5' H5 109.651 0.41 -P9G O5' C5' H4 110.016 0.55 -P9G O5' C5' H5 110.016 0.55 -P9G H4 C5' H5 108.496 0.48 -P9G C3' C4' O4' 105.445 1.09 -P9G C3' C4' C5' 114.721 1.96 -P9G C3' C4' H6 109.031 0.74 -P9G O4' C4' C5' 109.434 1.76 -P9G O4' C4' H6 108.897 0.73 -P9G C5' C4' H6 108.314 1.03 -P9G C1' O4' C4' 109.234 2.05 -P9G C2' C1' N9 114.126 1.65 -P9G C2' C1' O4' 106.306 1.24 -P9G C2' C1' H7 109.008 0.60 -P9G N9 C1' O4' 108.359 1.12 -P9G N9 C1' H7 109.231 0.57 -P9G O4' C1' H7 109.167 0.52 -P9G C3' C2' C1' 102.907 1.30 -P9G C3' C2' H8 111.238 0.50 -P9G C3' C2' H9 111.238 0.50 -P9G C1' C2' H8 111.158 0.40 -P9G C1' C2' H9 111.158 0.40 -P9G H8 C2' H9 109.116 0.27 -P9G O3' C3' C2' 110.527 2.52 -P9G O3' C3' C4' 110.773 2.09 -P9G O3' C3' H10 110.747 1.14 -P9G C2' C3' C4' 102.517 1.11 -P9G C2' C3' H10 110.901 0.92 -P9G C4' C3' H10 110.877 0.94 -P9G C1' N9 C4 126.001 3.00 -P9G C1' N9 C8 125.680 1.68 -P9G C4 N9 C8 108.320 2.98 -P9G N9 C8 N7 108.907 3.00 -P9G N9 C8 H11 125.309 0.50 -P9G N7 C8 H11 125.784 0.55 -P9G C5 N7 C8 105.834 1.31 -P9G C5 N7 PT1 127.083 3.00 -P9G C8 N7 PT1 127.083 3.00 -P9G C4 C5 C6 119.865 1.34 -P9G C4 C5 N7 108.118 0.84 -P9G C6 C5 N7 132.017 1.12 -P9G N1 C6 C5 110.074 0.83 -P9G N1 C6 O6 120.703 1.14 -P9G C5 C6 O6 129.223 0.94 -P9G C2 N1 C6 125.390 0.93 -P9G C2 N1 H12 117.684 1.84 -P9G C6 N1 H12 116.927 1.85 -P9G N2 C2 N3 119.844 0.74 -P9G N2 C2 N1 116.684 1.32 -P9G N3 C2 N1 123.473 1.11 -P9G C2 N2 H13 119.950 1.77 -P9G C2 N2 H14 119.950 1.77 -P9G H13 N2 H14 120.100 2.69 -P9G C2 N3 C4 112.125 1.36 -P9G N3 C4 N9 122.106 0.78 -P9G N3 C4 C5 129.073 1.85 -P9G N9 C4 C5 108.821 3.00 -P9G N12 PT1 N7 90.000 3.00 -P9G N12 PT1 N7 180.000 3.00 -P9G N12 PT1 N11 90.000 3.00 -P9G N12 PT1 N11 180.000 3.00 -P9G N12 PT1 N10 90.000 3.00 -P9G N12 PT1 N10 180.000 3.00 -P9G N7 PT1 N11 90.000 3.00 -P9G N7 PT1 N11 180.000 3.00 -P9G N7 PT1 N10 90.000 3.00 -P9G N7 PT1 N10 180.000 3.00 -P9G N11 PT1 N10 90.000 3.00 -P9G N11 PT1 N10 180.000 3.00 -P9G PT1 N12 H15 121.805 3.00 -P9G PT1 N12 H16 121.805 3.00 -P9G H15 N12 H16 116.390 3.00 -P9G PT1 N11 H17 121.805 3.00 -P9G PT1 N11 H18 121.805 3.00 -P9G H17 N11 H18 116.390 3.00 -P9G PT1 N10 C16 119.831 3.00 -P9G PT1 N10 C18 119.831 3.00 -P9G C16 N10 C18 120.338 1.98 -P9G N10 C18 C13 122.401 2.37 -P9G N10 C18 H19 119.546 1.20 -P9G C13 C18 H19 118.053 1.50 -P9G C18 C13 C14 119.330 1.44 -P9G C18 C13 C12 118.991 2.03 -P9G C14 C13 C12 121.679 1.53 -P9G C13 C12 C11 119.577 0.90 -P9G C13 C12 H20 120.293 1.34 -P9G C11 C12 H20 120.130 0.95 -P9G C12 C11 C10 119.939 1.06 -P9G C12 C11 H21 119.979 0.97 -P9G C10 C11 H21 120.082 1.29 -P9G C9 C10 C11 119.939 1.06 -P9G C9 C10 H22 119.979 0.97 -P9G C11 C10 H22 120.082 1.29 -P9G C22 C16 N10 120.699 0.98 -P9G C22 C16 C15 119.372 1.50 -P9G N10 C16 C15 119.929 1.62 -P9G C21 C22 C16 120.599 0.51 -P9G C21 C22 H23 119.892 1.05 -P9G C16 C22 H23 119.509 0.24 -P9G C22 C21 C20 120.650 0.85 -P9G C22 C21 H24 119.573 0.99 -P9G C20 C21 H24 119.777 1.29 -P9G C21 C20 C19 120.056 1.06 -P9G C21 C20 H25 120.023 1.29 -P9G C19 C20 H25 119.921 0.97 -P9G C20 C19 C15 120.889 0.88 -P9G C20 C19 H26 119.571 0.95 -P9G C15 C19 H26 119.540 0.77 -P9G C16 C15 C19 118.435 0.93 -P9G C16 C15 C14 119.593 1.28 -P9G C19 C15 C14 121.972 1.71 -P9G C15 C14 C13 118.410 1.23 -P9G C15 C14 C9 123.949 2.19 -P9G C13 C14 C9 117.641 0.89 -P9G C14 C9 C10 121.224 0.96 -P9G C14 C9 H27 119.222 0.90 -P9G C10 C9 H27 119.554 0.95 -P9G P OP3 H29 114.176 3.00 +P9G PT1 N12 H15 109.47 5.0 +P9G PT1 N12 H16 109.47 5.0 +P9G PT1 N7 C5 128.0370 5.0 +P9G PT1 N7 C8 128.0370 5.0 +P9G PT1 N11 H17 109.47 5.0 +P9G PT1 N11 H18 109.47 5.0 +P9G PT1 N10 C16 120.9890 5.0 +P9G PT1 N10 C18 120.9890 5.0 +P9G "C3'" "O3'" H1 108.690 3.00 +P9G OP1 P "O5'" 105.989 3.00 +P9G OP1 P OP2 112.951 3.00 +P9G OP1 P OP3 112.951 3.00 +P9G "O5'" P OP2 105.989 3.00 +P9G "O5'" P OP3 105.989 3.00 +P9G OP2 P OP3 112.951 3.00 +P9G "C5'" "O5'" P 120.200 3.00 +P9G "C4'" "C5'" "O5'" 109.454 1.61 +P9G "C4'" "C5'" H4 109.589 1.50 +P9G "C4'" "C5'" H5 109.589 1.50 +P9G "O5'" "C5'" H4 109.882 1.50 +P9G "O5'" "C5'" H5 109.882 1.50 +P9G H4 "C5'" H5 108.471 1.50 +P9G "C3'" "C4'" "O4'" 105.638 1.50 +P9G "C3'" "C4'" "C5'" 113.954 2.40 +P9G "C3'" "C4'" H6 109.033 1.50 +P9G "O4'" "C4'" "C5'" 109.154 1.50 +P9G "O4'" "C4'" H6 109.120 1.50 +P9G "C5'" "C4'" H6 108.351 1.59 +P9G "C1'" "O4'" "C4'" 109.382 3.00 +P9G "C2'" "C1'" N9 114.470 2.72 +P9G "C2'" "C1'" "O4'" 106.199 1.82 +P9G "C2'" "C1'" H7 109.048 1.50 +P9G N9 "C1'" "O4'" 108.364 1.50 +P9G N9 "C1'" H7 108.921 1.50 +P9G "O4'" "C1'" H7 109.179 1.50 +P9G "C3'" "C2'" "C1'" 102.504 1.94 +P9G "C3'" "C2'" H8 111.186 1.50 +P9G "C3'" "C2'" H9 111.186 1.50 +P9G "C1'" "C2'" H8 111.303 1.50 +P9G "C1'" "C2'" H9 111.303 1.50 +P9G H8 "C2'" H9 109.191 1.50 +P9G "O3'" "C3'" "C2'" 111.092 3.00 +P9G "O3'" "C3'" "C4'" 110.611 3.00 +P9G "O3'" "C3'" H10 110.786 1.88 +P9G "C2'" "C3'" "C4'" 102.567 1.50 +P9G "C2'" "C3'" H10 110.933 1.50 +P9G "C4'" "C3'" H10 110.734 1.65 +P9G "C1'" N9 C4 127.066 3.00 +P9G "C1'" N9 C8 126.947 3.00 +P9G C4 N9 C8 105.987 1.50 +P9G N9 C8 N7 113.721 1.50 +P9G N9 C8 H11 122.935 1.50 +P9G N7 C8 H11 123.345 1.50 +P9G C5 N7 C8 103.926 1.50 +P9G C4 C5 C6 119.304 1.50 +P9G C4 C5 N7 110.770 1.50 +P9G C6 C5 N7 129.926 1.50 +P9G N1 C6 C5 111.514 1.50 +P9G N1 C6 O6 120.248 1.50 +P9G C5 C6 O6 128.237 1.50 +P9G C2 N1 C6 125.452 1.50 +P9G C2 N1 H12 117.387 2.97 +P9G C6 N1 H12 117.160 2.45 +P9G N2 C2 N3 119.805 1.50 +P9G N2 C2 N1 116.657 1.50 +P9G N3 C2 N1 123.538 1.50 +P9G C2 N2 H13 119.712 3.00 +P9G C2 N2 H14 119.712 3.00 +P9G H13 N2 H14 120.576 3.00 +P9G C2 N3 C4 111.926 1.50 +P9G N3 C4 N9 126.138 1.50 +P9G N3 C4 C5 128.265 1.50 +P9G N9 C4 C5 105.596 1.50 +P9G H15 N12 H16 108.363 3.00 +P9G H17 N11 H18 108.363 3.00 +P9G C16 N10 C18 118.022 2.15 +P9G N10 C18 C13 124.583 1.61 +P9G N10 C18 H19 117.801 1.50 +P9G C13 C18 H19 117.616 1.50 +P9G C18 C13 C14 118.717 1.50 +P9G C18 C13 C12 120.910 1.50 +P9G C14 C13 C12 120.373 1.50 +P9G C13 C12 C11 119.985 1.50 +P9G C13 C12 H20 120.059 1.50 +P9G C11 C12 H20 119.956 1.50 +P9G C12 C11 C10 120.219 1.50 +P9G C12 C11 H21 119.906 1.50 +P9G C10 C11 H21 119.875 1.50 +P9G C9 C10 C11 120.197 1.50 +P9G C9 C10 H22 119.885 1.50 +P9G C11 C10 H22 119.918 1.50 +P9G C22 C16 N10 117.926 1.50 +P9G C22 C16 C15 120.009 1.50 +P9G N10 C16 C15 122.065 1.50 +P9G C21 C22 C16 120.399 1.50 +P9G C21 C22 H23 120.347 1.50 +P9G C16 C22 H23 119.254 2.06 +P9G C22 C21 C20 120.668 1.50 +P9G C22 C21 H24 119.585 1.50 +P9G C20 C21 H24 119.747 1.50 +P9G C21 C20 C19 120.251 1.50 +P9G C21 C20 H25 119.891 1.50 +P9G C19 C20 H25 119.858 1.50 +P9G C20 C19 C15 121.263 1.50 +P9G C20 C19 H26 119.232 1.50 +P9G C15 C19 H26 119.505 1.50 +P9G C16 C15 C19 117.409 1.50 +P9G C16 C15 C14 118.375 1.50 +P9G C19 C15 C14 124.216 1.50 +P9G C15 C14 C13 118.239 1.50 +P9G C15 C14 C9 123.775 1.50 +P9G C13 C14 C9 117.986 1.50 +P9G C14 C9 C10 121.239 1.50 +P9G C14 C9 H27 119.405 1.50 +P9G C10 C9 H27 119.356 1.50 +P9G N12 PT1 N7 90.01 6.28 +P9G N12 PT1 N11 90.01 6.28 +P9G N12 PT1 N10 180.0 5.03 +P9G N7 PT1 N11 180.0 5.03 +P9G N7 PT1 N10 90.01 6.28 +P9G N11 PT1 N10 90.01 6.28 loop_ _chem_comp_tor.comp_id @@ -316,233 +375,184 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -P9G sp3_sp3_1 C2' C3' C4' O4' 60.000 10.00 3 -P9G sp3_sp3_2 C2' C3' C4' C5' 180.000 10.00 3 -P9G sp3_sp3_3 C2' C3' C4' H6 -60.000 10.00 3 -P9G sp3_sp3_4 O3' C3' C4' O4' -60.000 10.00 3 -P9G sp3_sp3_5 O3' C3' C4' C5' 60.000 10.00 3 -P9G sp3_sp3_6 O3' C3' C4' H6 180.000 10.00 3 -P9G sp3_sp3_7 H10 C3' C4' O4' 180.000 10.00 3 -P9G sp3_sp3_8 H10 C3' C4' C5' -60.000 10.00 3 -P9G sp3_sp3_9 H10 C3' C4' H6 60.000 10.00 3 -P9G sp3_sp3_10 C1' C2' C3' C4' -60.000 10.00 3 -P9G sp3_sp3_11 C1' C2' C3' O3' 60.000 10.00 3 -P9G sp3_sp3_12 C1' C2' C3' H10 180.000 10.00 3 -P9G sp3_sp3_13 H8 C2' C3' C4' 180.000 10.00 3 -P9G sp3_sp3_14 H8 C2' C3' O3' -60.000 10.00 3 -P9G sp3_sp3_15 H8 C2' C3' H10 60.000 10.00 3 -P9G sp3_sp3_16 H9 C2' C3' C4' 60.000 10.00 3 -P9G sp3_sp3_17 H9 C2' C3' O3' 180.000 10.00 3 -P9G sp3_sp3_18 H9 C2' C3' H10 -60.000 10.00 3 -P9G sp3_sp3_19 O4' C1' C2' C3' 60.000 10.00 3 -P9G sp3_sp3_20 O4' C1' C2' H8 180.000 10.00 3 -P9G sp3_sp3_21 O4' C1' C2' H9 -60.000 10.00 3 -P9G sp3_sp3_22 N9 C1' C2' C3' -60.000 10.00 3 -P9G sp3_sp3_23 N9 C1' C2' H8 60.000 10.00 3 -P9G sp3_sp3_24 N9 C1' C2' H9 180.000 10.00 3 -P9G sp3_sp3_25 H7 C1' C2' C3' 180.000 10.00 3 -P9G sp3_sp3_26 H7 C1' C2' H8 -60.000 10.00 3 -P9G sp3_sp3_27 H7 C1' C2' H9 60.000 10.00 3 -P9G sp3_sp3_28 C2' C1' O4' C4' -60.000 10.00 3 -P9G sp3_sp3_29 N9 C1' O4' C4' 60.000 10.00 3 -P9G sp3_sp3_30 H7 C1' O4' C4' 180.000 10.00 3 -P9G P_sp2_sp2_1 C18 C13 C14 C15 0.000 10.00 2 -P9G P_sp2_sp2_2 C18 C13 C14 C9 180.000 10.00 2 -P9G P_sp2_sp2_3 C12 C13 C14 C15 180.000 10.00 2 -P9G P_sp2_sp2_4 C12 C13 C14 C9 0.000 10.00 2 -P9G P_sp2_sp2_5 C13 C14 C9 C10 0.000 10.00 2 -P9G P_sp2_sp2_6 C13 C14 C9 H27 180.000 10.00 2 -P9G P_sp2_sp2_7 C15 C14 C9 C10 180.000 10.00 2 -P9G P_sp2_sp2_8 C15 C14 C9 H27 0.000 10.00 2 -P9G P_sp2_sp2_9 C11 C10 C9 C14 0.000 10.00 2 -P9G P_sp2_sp2_10 C11 C10 C9 H27 180.000 10.00 2 -P9G P_sp2_sp2_11 H22 C10 C9 C14 180.000 10.00 2 -P9G P_sp2_sp2_12 H22 C10 C9 H27 0.000 10.00 2 -P9G P_sp2_sp2_13 C9 C10 C11 C12 0.000 10.00 2 -P9G P_sp2_sp2_14 C9 C10 C11 H21 180.000 10.00 2 -P9G P_sp2_sp2_15 H22 C10 C11 C12 180.000 10.00 2 -P9G P_sp2_sp2_16 H22 C10 C11 H21 0.000 10.00 2 -P9G P_sp2_sp2_17 C10 C11 C12 C13 0.000 10.00 2 -P9G P_sp2_sp2_18 C10 C11 C12 H20 180.000 10.00 2 -P9G P_sp2_sp2_19 H21 C11 C12 C13 180.000 10.00 2 -P9G P_sp2_sp2_20 H21 C11 C12 H20 0.000 10.00 2 -P9G P_sp2_sp2_21 C15 C16 N10 C18 0.000 10.00 2 -P9G sp2_sp2_1 C15 C16 N10 PT1 180.000 5.00 2 -P9G P_sp2_sp2_22 C22 C16 N10 C18 180.000 10.00 2 -P9G sp2_sp2_2 C22 C16 N10 PT1 0.000 5.00 2 -P9G P_sp2_sp2_23 C19 C15 C16 C22 0.000 10.00 2 -P9G P_sp2_sp2_24 C19 C15 C16 N10 180.000 10.00 2 -P9G P_sp2_sp2_25 C14 C15 C16 C22 180.000 10.00 2 -P9G P_sp2_sp2_26 C14 C15 C16 N10 0.000 10.00 2 -P9G P_sp2_sp2_27 C13 C14 C15 C16 0.000 10.00 2 -P9G P_sp2_sp2_28 C13 C14 C15 C19 180.000 10.00 2 -P9G P_sp2_sp2_29 C9 C14 C15 C16 180.000 10.00 2 -P9G P_sp2_sp2_30 C9 C14 C15 C19 0.000 10.00 2 -P9G P_sp2_sp2_31 C18 C13 C14 C15 0.000 10.00 2 -P9G P_sp2_sp2_32 C18 C13 C14 C9 180.000 10.00 2 -P9G P_sp2_sp2_33 C12 C13 C14 C15 180.000 10.00 2 -P9G P_sp2_sp2_34 C12 C13 C14 C9 0.000 10.00 2 -P9G P_sp2_sp2_35 C14 C13 C18 N10 0.000 10.00 2 -P9G P_sp2_sp2_36 C14 C13 C18 H19 180.000 10.00 2 -P9G P_sp2_sp2_37 C12 C13 C18 N10 180.000 10.00 2 -P9G P_sp2_sp2_38 C12 C13 C18 H19 0.000 10.00 2 -P9G P_sp2_sp2_39 C15 C16 C22 C21 0.000 10.00 2 -P9G P_sp2_sp2_40 C15 C16 C22 H23 180.000 10.00 2 -P9G P_sp2_sp2_41 N10 C16 C22 C21 180.000 10.00 2 -P9G P_sp2_sp2_42 N10 C16 C22 H23 0.000 10.00 2 -P9G P_sp2_sp2_43 C20 C21 C22 C16 0.000 10.00 2 -P9G P_sp2_sp2_44 C20 C21 C22 H23 180.000 10.00 2 -P9G P_sp2_sp2_45 H24 C21 C22 C16 180.000 10.00 2 -P9G P_sp2_sp2_46 H24 C21 C22 H23 0.000 10.00 2 -P9G P_sp2_sp2_47 C19 C20 C21 C22 0.000 10.00 2 -P9G P_sp2_sp2_48 C19 C20 C21 H24 180.000 10.00 2 -P9G P_sp2_sp2_49 H25 C20 C21 C22 180.000 10.00 2 -P9G P_sp2_sp2_50 H25 C20 C21 H24 0.000 10.00 2 -P9G P_sp2_sp2_51 C15 C19 C20 C21 0.000 10.00 2 -P9G P_sp2_sp2_52 C15 C19 C20 H25 180.000 10.00 2 -P9G P_sp2_sp2_53 H26 C19 C20 C21 180.000 10.00 2 -P9G P_sp2_sp2_54 H26 C19 C20 H25 0.000 10.00 2 -P9G P_sp2_sp2_55 C16 C15 C19 C20 0.000 10.00 2 -P9G P_sp2_sp2_56 C16 C15 C19 H26 180.000 10.00 2 -P9G P_sp2_sp2_57 C14 C15 C19 C20 180.000 10.00 2 -P9G P_sp2_sp2_58 C14 C15 C19 H26 0.000 10.00 2 -P9G P_sp2_sp2_59 N3 C4 C5 C6 0.000 10.00 2 -P9G P_sp2_sp2_60 N3 C4 C5 N7 180.000 10.00 2 -P9G P_sp2_sp2_61 N9 C4 C5 C6 180.000 10.00 2 -P9G P_sp2_sp2_62 N9 C4 C5 N7 0.000 10.00 2 -P9G P_sp2_sp2_63 C5 C4 N3 C2 0.000 10.00 2 -P9G P_sp2_sp2_64 N9 C4 N3 C2 180.000 10.00 2 -P9G P_sp2_sp2_65 N1 C2 N3 C4 0.000 10.00 2 -P9G P_sp2_sp2_66 N2 C2 N3 C4 180.000 10.00 2 -P9G P_sp2_sp2_67 N3 C2 N1 C6 0.000 10.00 2 -P9G P_sp2_sp2_68 N3 C2 N1 H12 180.000 10.00 2 -P9G P_sp2_sp2_69 N2 C2 N1 C6 180.000 10.00 2 -P9G P_sp2_sp2_70 N2 C2 N1 H12 0.000 10.00 2 -P9G P_sp2_sp2_71 C5 C6 N1 C2 0.000 10.00 2 -P9G P_sp2_sp2_72 C5 C6 N1 H12 180.000 10.00 2 -P9G P_sp2_sp2_73 O6 C6 N1 C2 180.000 10.00 2 -P9G P_sp2_sp2_74 O6 C6 N1 H12 0.000 10.00 2 -P9G P_sp2_sp2_75 C5 C4 N9 C8 0.000 10.00 2 -P9G P_sp2_sp2_76 C5 C4 N9 C1' 180.000 10.00 2 -P9G P_sp2_sp2_77 N3 C4 N9 C8 180.000 10.00 2 -P9G P_sp2_sp2_78 N3 C4 N9 C1' 0.000 10.00 2 -P9G P_sp2_sp2_79 N3 C4 C5 C6 0.000 10.00 2 -P9G P_sp2_sp2_80 N3 C4 C5 N7 180.000 10.00 2 -P9G P_sp2_sp2_81 N9 C4 C5 C6 180.000 10.00 2 -P9G P_sp2_sp2_82 N9 C4 C5 N7 0.000 10.00 2 -P9G P_sp2_sp2_83 C4 C5 N7 C8 0.000 10.00 2 -P9G sp2_sp2_3 C4 C5 N7 PT1 180.000 5.00 2 -P9G P_sp2_sp2_84 C6 C5 N7 C8 180.000 10.00 2 -P9G sp2_sp2_4 C6 C5 N7 PT1 0.000 5.00 2 -P9G P_sp2_sp2_85 N9 C8 N7 C5 0.000 10.00 2 -P9G sp2_sp2_5 N9 C8 N7 PT1 180.000 5.00 2 -P9G P_sp2_sp2_86 H11 C8 N7 C5 180.000 10.00 2 -P9G sp2_sp2_6 H11 C8 N7 PT1 0.000 5.00 2 -P9G sp2_sp2_7 N1 C2 N2 H13 180.000 5.00 2 -P9G sp2_sp2_8 N1 C2 N2 H14 0.000 5.00 2 -P9G sp2_sp2_9 N3 C2 N2 H13 0.000 5.00 2 -P9G sp2_sp2_10 N3 C2 N2 H14 180.000 5.00 2 -P9G sp3_sp3_31 C2' C3' O3' H1 180.000 10.00 3 -P9G sp3_sp3_32 C4' C3' O3' H1 -60.000 10.00 3 -P9G sp3_sp3_33 H10 C3' O3' H1 60.000 10.00 3 -P9G sp2_sp3_1 C4 N9 C1' H7 150.000 10.00 6 -P9G sp2_sp3_2 C4 N9 C1' C2' -90.000 10.00 6 -P9G sp2_sp3_3 C4 N9 C1' O4' 30.000 10.00 6 -P9G sp2_sp3_4 C8 N9 C1' H7 -30.000 10.00 6 -P9G sp2_sp3_5 C8 N9 C1' C2' 90.000 10.00 6 -P9G sp2_sp3_6 C8 N9 C1' O4' -150.000 10.00 6 -P9G P_sp2_sp2_87 N7 C8 N9 C4 0.000 10.00 2 -P9G P_sp2_sp2_88 N7 C8 N9 C1' 180.000 10.00 2 -P9G P_sp2_sp2_89 H11 C8 N9 C4 180.000 10.00 2 -P9G P_sp2_sp2_90 H11 C8 N9 C1' 0.000 10.00 2 -P9G P_sp2_sp2_91 C4 C5 C6 N1 0.000 10.00 2 -P9G P_sp2_sp2_92 C4 C5 C6 O6 180.000 10.00 2 -P9G P_sp2_sp2_93 N7 C5 C6 N1 180.000 10.00 2 -P9G P_sp2_sp2_94 N7 C5 C6 O6 0.000 10.00 2 -P9G sp3_sp3_34 C3' C4' O4' C1' 60.000 10.00 3 -P9G sp3_sp3_35 C5' C4' O4' C1' 180.000 10.00 3 -P9G sp3_sp3_36 H6 C4' O4' C1' -60.000 10.00 3 -P9G sp3_sp3_37 C3' C4' C5' O5' 180.000 10.00 3 -P9G sp3_sp3_38 C3' C4' C5' H4 -60.000 10.00 3 -P9G sp3_sp3_39 C3' C4' C5' H5 60.000 10.00 3 -P9G sp3_sp3_40 O4' C4' C5' O5' 60.000 10.00 3 -P9G sp3_sp3_41 O4' C4' C5' H4 180.000 10.00 3 -P9G sp3_sp3_42 O4' C4' C5' H5 -60.000 10.00 3 -P9G sp3_sp3_43 H6 C4' C5' O5' -60.000 10.00 3 -P9G sp3_sp3_44 H6 C4' C5' H4 60.000 10.00 3 -P9G sp3_sp3_45 H6 C4' C5' H5 180.000 10.00 3 -P9G other_tor_1 N7 PT1 N12 H15 90.000 10.00 1 -P9G other_tor_2 N7 PT1 N12 H16 -90.000 10.00 1 -P9G other_tor_3 N12 PT1 N7 C5 90.000 10.00 1 -P9G other_tor_4 N12 PT1 N7 C8 -90.000 10.00 1 -P9G sp3_sp3_46 C4' C5' O5' P 180.000 10.00 3 -P9G sp3_sp3_47 H4 C5' O5' P -60.000 10.00 3 -P9G sp3_sp3_48 H5 C5' O5' P 60.000 10.00 3 -P9G sp3_sp3_49 O5' P OP1 H3 180.000 10.00 3 -P9G sp3_sp3_50 OP2 P OP1 H3 -60.000 10.00 3 -P9G sp3_sp3_51 OP3 P OP1 H3 60.000 10.00 3 -P9G sp3_sp3_52 OP1 P O5' C5' 180.000 10.00 3 -P9G sp3_sp3_53 OP2 P O5' C5' -60.000 10.00 3 -P9G sp3_sp3_54 OP3 P O5' C5' 60.000 10.00 3 -P9G other_tor_5 N12 PT1 N11 H17 90.000 10.00 1 -P9G other_tor_6 N12 PT1 N11 H18 -90.000 10.00 1 -P9G other_tor_7 N12 PT1 N10 C16 90.000 10.00 1 -P9G other_tor_8 N12 PT1 N10 C18 -90.000 10.00 1 -P9G P_sp2_sp2_95 C13 C18 N10 C16 0.000 10.00 2 -P9G sp2_sp2_11 C13 C18 N10 PT1 180.000 5.00 2 -P9G P_sp2_sp2_96 H19 C18 N10 C16 180.000 10.00 2 -P9G sp2_sp2_12 H19 C18 N10 PT1 0.000 5.00 2 -P9G P_sp2_sp2_97 C11 C12 C13 C14 0.000 10.00 2 -P9G P_sp2_sp2_98 C11 C12 C13 C18 180.000 10.00 2 -P9G P_sp2_sp2_99 H20 C12 C13 C14 180.000 10.00 2 -P9G P_sp2_sp2_100 H20 C12 C13 C18 0.000 10.00 2 -P9G sp3_sp3_55 OP1 P OP3 H29 180.000 10.00 3 -P9G sp3_sp3_56 O5' P OP3 H29 -60.000 10.00 3 -P9G sp3_sp3_57 OP2 P OP3 H29 60.000 10.00 3 +P9G sp3_sp3_1 "C2'" "C3'" "O3'" H1 180.000 10.0 3 +P9G const_0 N7 C8 N9 "C1'" 180.000 0.0 1 +P9G const_1 N3 C4 N9 "C1'" 0.000 0.0 1 +P9G const_2 N9 C8 N7 C5 0.000 0.0 1 +P9G const_3 C4 C5 N7 C8 0.000 0.0 1 +P9G const_4 C4 C5 C6 O6 180.000 0.0 1 +P9G const_5 N3 C4 C5 C6 0.000 0.0 1 +P9G const_6 O6 C6 N1 C2 180.000 0.0 1 +P9G const_7 N2 C2 N1 C6 180.000 0.0 1 +P9G sp2_sp2_1 N3 C2 N2 H13 0.000 5.0 2 +P9G const_8 N2 C2 N3 C4 180.000 0.0 1 +P9G const_9 N9 C4 N3 C2 180.000 0.0 1 +P9G const_10 C13 C18 N10 C16 0.000 0.0 1 +P9G const_11 C22 C16 N10 C18 180.000 0.0 1 +P9G const_12 C14 C13 C18 N10 0.000 0.0 1 +P9G const_13 C11 C12 C13 C18 180.000 0.0 1 +P9G const_14 C18 C13 C14 C15 0.000 0.0 1 +P9G const_15 C10 C11 C12 C13 0.000 0.0 1 +P9G const_16 C9 C10 C11 C12 0.000 0.0 1 +P9G const_17 C11 C10 C9 C14 0.000 0.0 1 +P9G sp3_sp3_2 "C5'" "O5'" P OP1 -60.000 10.0 3 +P9G const_18 N10 C16 C22 C21 180.000 0.0 1 +P9G const_19 C19 C15 C16 C22 0.000 0.0 1 +P9G const_20 C20 C21 C22 C16 0.000 0.0 1 +P9G const_21 C19 C20 C21 C22 0.000 0.0 1 +P9G const_22 C15 C19 C20 C21 0.000 0.0 1 +P9G const_23 C16 C15 C19 C20 0.000 0.0 1 +P9G const_24 C13 C14 C15 C16 0.000 0.0 1 +P9G const_25 C15 C14 C9 C10 180.000 0.0 1 +P9G sp3_sp3_3 "C4'" "C5'" "O5'" P 180.000 10.0 3 +P9G sp3_sp3_4 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +P9G sp3_sp3_5 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +P9G sp3_sp3_6 "C5'" "C4'" "O4'" "C1'" 60.000 10.0 3 +P9G sp3_sp3_7 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +P9G sp2_sp3_1 C4 N9 "C1'" "C2'" 150.000 20.0 6 +P9G sp3_sp3_8 N9 "C1'" "C2'" "C3'" -60.000 10.0 3 +P9G sp3_sp3_9 "C1'" "C2'" "C3'" "O3'" 60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +P9G chir_1 "C4'" "O4'" "C3'" "C5'" negative +P9G chir_2 "C1'" "O4'" N9 "C2'" negative +P9G chir_3 "C3'" "O3'" "C4'" "C2'" negative +P9G chir_4 P "O5'" OP1 OP3 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -P9G plan-1 C2 0.020 -P9G plan-1 H13 0.020 -P9G plan-1 H14 0.020 -P9G plan-1 N2 0.020 -P9G plan-2 C1' 0.020 -P9G plan-2 C2 0.020 -P9G plan-2 C4 0.020 -P9G plan-2 C5 0.020 -P9G plan-2 C6 0.020 -P9G plan-2 C8 0.020 -P9G plan-2 H11 0.020 -P9G plan-2 H12 0.020 -P9G plan-2 N1 0.020 -P9G plan-2 N2 0.020 -P9G plan-2 N3 0.020 -P9G plan-2 N7 0.020 -P9G plan-2 N9 0.020 -P9G plan-2 O6 0.020 -P9G plan-3 C10 0.020 -P9G plan-3 C11 0.020 -P9G plan-3 C12 0.020 -P9G plan-3 C13 0.020 -P9G plan-3 C14 0.020 -P9G plan-3 C15 0.020 -P9G plan-3 C16 0.020 -P9G plan-3 C18 0.020 -P9G plan-3 C19 0.020 -P9G plan-3 C20 0.020 -P9G plan-3 C21 0.020 -P9G plan-3 C22 0.020 -P9G plan-3 C9 0.020 -P9G plan-3 H19 0.020 -P9G plan-3 H20 0.020 -P9G plan-3 H21 0.020 -P9G plan-3 H22 0.020 -P9G plan-3 H23 0.020 -P9G plan-3 H24 0.020 -P9G plan-3 H25 0.020 -P9G plan-3 H26 0.020 -P9G plan-3 H27 0.020 -P9G plan-3 N10 0.020 +P9G plan-7 PT1 0.060 +P9G plan-7 N7 0.060 +P9G plan-7 C5 0.060 +P9G plan-7 C8 0.060 +P9G plan-8 PT1 0.060 +P9G plan-8 N10 0.060 +P9G plan-8 C16 0.060 +P9G plan-8 C18 0.060 +P9G plan-1 "C1'" 0.020 +P9G plan-1 C4 0.020 +P9G plan-1 C5 0.020 +P9G plan-1 C6 0.020 +P9G plan-1 C8 0.020 +P9G plan-1 H11 0.020 +P9G plan-1 N3 0.020 +P9G plan-1 N7 0.020 +P9G plan-1 N9 0.020 +P9G plan-2 C2 0.020 +P9G plan-2 C4 0.020 +P9G plan-2 C5 0.020 +P9G plan-2 C6 0.020 +P9G plan-2 H12 0.020 +P9G plan-2 N1 0.020 +P9G plan-2 N2 0.020 +P9G plan-2 N3 0.020 +P9G plan-2 N7 0.020 +P9G plan-2 N9 0.020 +P9G plan-2 O6 0.020 +P9G plan-3 C12 0.020 +P9G plan-3 C13 0.020 +P9G plan-3 C14 0.020 +P9G plan-3 C15 0.020 +P9G plan-3 C16 0.020 +P9G plan-3 C18 0.020 +P9G plan-3 C19 0.020 +P9G plan-3 C22 0.020 +P9G plan-3 C9 0.020 +P9G plan-3 H19 0.020 +P9G plan-3 N10 0.020 +P9G plan-4 C10 0.020 +P9G plan-4 C11 0.020 +P9G plan-4 C12 0.020 +P9G plan-4 C13 0.020 +P9G plan-4 C14 0.020 +P9G plan-4 C15 0.020 +P9G plan-4 C18 0.020 +P9G plan-4 C9 0.020 +P9G plan-4 H20 0.020 +P9G plan-4 H21 0.020 +P9G plan-4 H22 0.020 +P9G plan-4 H27 0.020 +P9G plan-5 C14 0.020 +P9G plan-5 C15 0.020 +P9G plan-5 C16 0.020 +P9G plan-5 C19 0.020 +P9G plan-5 C20 0.020 +P9G plan-5 C21 0.020 +P9G plan-5 C22 0.020 +P9G plan-5 H23 0.020 +P9G plan-5 H24 0.020 +P9G plan-5 H25 0.020 +P9G plan-5 H26 0.020 +P9G plan-5 N10 0.020 +P9G plan-6 C2 0.020 +P9G plan-6 H13 0.020 +P9G plan-6 H14 0.020 +P9G plan-6 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +P9G ring-1 C4' NO +P9G ring-1 O4' NO +P9G ring-1 C1' NO +P9G ring-1 C2' NO +P9G ring-1 C3' NO +P9G ring-2 N9 YES +P9G ring-2 C8 YES +P9G ring-2 N7 YES +P9G ring-2 C5 YES +P9G ring-2 C4 YES +P9G ring-3 C5 YES +P9G ring-3 C6 YES +P9G ring-3 N1 YES +P9G ring-3 C2 YES +P9G ring-3 N3 YES +P9G ring-3 C4 YES +P9G ring-4 N10 YES +P9G ring-4 C18 YES +P9G ring-4 C13 YES +P9G ring-4 C16 YES +P9G ring-4 C15 YES +P9G ring-4 C14 YES +P9G ring-5 C13 YES +P9G ring-5 C12 YES +P9G ring-5 C11 YES +P9G ring-5 C10 YES +P9G ring-5 C14 YES +P9G ring-5 C9 YES +P9G ring-6 C16 YES +P9G ring-6 C22 YES +P9G ring-6 C21 YES +P9G ring-6 C20 YES +P9G ring-6 C19 YES +P9G ring-6 C15 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +P9G acedrg 311 'dictionary generator' +P9G 'acedrg_database' 12 'data source' +P9G rdkit 2019.09.1 'Chemoinformatics tool' +P9G servalcat 0.4.93 'optimization tool' +P9G metalCoord 0.1.63 'metal coordination analysis' + +loop_ +_chem_comp_alias.comp_id +_chem_comp_alias.group +_chem_comp_alias.atom_id +_chem_comp_alias.atom_id_standard +P9G DNA/RNA H1 HO3' diff --git a/p/PBM.cif b/p/PBM.cif index 0e4f805d7..1ddafc79f 100644 --- a/p/PBM.cif +++ b/p/PBM.cif @@ -7,31 +7,32 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PBM PBM 'TRIMETHYL LEAD ION ' NON-POLYMER 13 4 . +PBM PBM "TRIMETHYL LEAD ION" NON-POLYMER 12 3 . data_comp_PBM loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PBM C3 C CH3 0.000 0.000 0.000 0.000 -PBM H31 H H 0.000 -0.521 -0.923 -0.348 -PBM H32 H H 0.000 -0.706 0.860 -0.073 -PBM H33 H H 0.000 0.769 0.285 -0.755 -PBM PB PB PB 1.000 0.923 0.009 1.987 -PBM C2 C CH3 0.000 0.936 -1.809 3.249 -PBM H23 H H 0.000 0.542 -1.541 4.258 -PBM H22 H H 0.000 1.994 -2.068 3.483 -PBM H21 H H 0.000 0.415 -2.731 2.901 -PBM C1 C CH3 0.000 1.942 1.814 2.668 -PBM H13 H H 0.000 3.000 1.555 2.902 -PBM H12 H H 0.000 1.549 2.082 3.677 -PBM H11 H H 0.000 1.935 2.730 2.031 +PBM PB PB PB PB 3.00 9.343 -16.736 13.433 +PBM C1 C1 C CH3 -1 10.708 -17.169 15.182 +PBM C2 C2 C CH3 -1 8.056 -18.593 13.395 +PBM C3 C3 C CH3 -1 10.722 -17.106 11.681 +PBM H11 H11 H H 0 10.189 -17.358 15.948 +PBM H12 H12 H H 0 11.254 -16.416 15.350 +PBM H13 H13 H H 0 11.254 -17.914 14.979 +PBM H21 H21 H H 0 7.144 -18.344 13.400 +PBM H22 H22 H H 0 8.242 -19.121 14.155 +PBM H23 H23 H H 0 8.242 -19.089 12.613 +PBM H31 H31 H H 0 10.208 -17.270 10.905 +PBM H32 H32 H H 0 11.267 -17.856 11.862 +PBM H33 H33 H H 0 11.267 -16.346 11.543 loop_ _chem_comp_tree.comp_id @@ -39,41 +40,59 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -PBM C3 n/a PB START -PBM H31 C3 . . -PBM H32 C3 . . -PBM H33 C3 . . -PBM PB C3 C1 . -PBM C2 PB H21 . -PBM H23 C2 . . -PBM H22 C2 . . -PBM H21 C2 . . -PBM C1 PB H11 . -PBM H13 C1 . . -PBM H12 C1 . . -PBM H11 C1 . END +PBM C3 n/a PB START +PBM H31 C3 . . +PBM H32 C3 . . +PBM H33 C3 . . +PBM PB C3 C1 . +PBM C2 PB H21 . +PBM H23 C2 . . +PBM H22 C2 . . +PBM H21 C2 . . +PBM C1 PB H11 . +PBM H13 C1 . . +PBM H12 C1 . . +PBM H11 C1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PBM C1 C(H)3 +PBM C2 C(H)3 +PBM C3 C(H)3 +PBM H11 H(CHH) +PBM H12 H(CHH) +PBM H13 H(CHH) +PBM H21 H(CHH) +PBM H22 H(CHH) +PBM H23 H(CHH) +PBM H31 H(CHH) +PBM H32 H(CHH) +PBM H33 H(CHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PBM C1 PB single 2.212 0.020 2.212 0.020 -PBM C2 PB single 2.212 0.020 2.212 0.020 -PBM PB C3 single 2.212 0.020 2.212 0.020 -PBM H11 C1 single 1.089 0.010 0.989 0.005 -PBM H12 C1 single 1.089 0.010 0.989 0.005 -PBM H13 C1 single 1.089 0.010 0.989 0.005 -PBM H21 C2 single 1.089 0.010 0.989 0.005 -PBM H22 C2 single 1.089 0.010 0.989 0.005 -PBM H23 C2 single 1.089 0.010 0.989 0.005 -PBM H31 C3 single 1.089 0.010 0.989 0.005 -PBM H32 C3 single 1.089 0.010 0.989 0.005 -PBM H33 C3 single 1.089 0.010 0.989 0.005 +PBM PB C1 SINGLE n 2.26 0.08 2.26 0.08 +PBM PB C2 SINGLE n 2.26 0.08 2.26 0.08 +PBM PB C3 SINGLE n 2.26 0.08 2.26 0.08 +PBM C1 H11 SINGLE n 1.092 0.0100 0.945 0.0129 +PBM C1 H12 SINGLE n 1.092 0.0100 0.945 0.0129 +PBM C1 H13 SINGLE n 1.092 0.0100 0.945 0.0129 +PBM C2 H21 SINGLE n 1.092 0.0100 0.945 0.0129 +PBM C2 H22 SINGLE n 1.092 0.0100 0.945 0.0129 +PBM C2 H23 SINGLE n 1.092 0.0100 0.945 0.0129 +PBM C3 H31 SINGLE n 1.092 0.0100 0.945 0.0129 +PBM C3 H32 SINGLE n 1.092 0.0100 0.945 0.0129 +PBM C3 H33 SINGLE n 1.092 0.0100 0.945 0.0129 loop_ _chem_comp_angle.comp_id @@ -82,53 +101,35 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PBM H31 C3 H32 109.470 3.000 -PBM H31 C3 H33 109.470 3.000 -PBM H32 C3 H33 109.470 3.000 -PBM H31 C3 PB 109.500 3.000 -PBM H32 C3 PB 109.500 3.000 -PBM H33 C3 PB 109.500 3.000 -PBM C3 PB C2 120.000 3.000 -PBM C3 PB C1 120.000 3.000 -PBM C2 PB C1 120.000 3.000 -PBM PB C2 H23 109.500 3.000 -PBM PB C2 H22 109.500 3.000 -PBM PB C2 H21 109.500 3.000 -PBM H23 C2 H22 109.470 3.000 -PBM H23 C2 H21 109.470 3.000 -PBM H22 C2 H21 109.470 3.000 -PBM PB C1 H13 109.500 3.000 -PBM PB C1 H12 109.500 3.000 -PBM PB C1 H11 109.500 3.000 -PBM H13 C1 H12 109.470 3.000 -PBM H13 C1 H11 109.470 3.000 -PBM H12 C1 H11 109.470 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -PBM var_1 H31 C3 PB C2 0.000 20.000 1 -PBM var_2 H23 C2 PB C3 0.000 20.000 1 -PBM var_3 H13 C1 PB C3 0.000 20.000 1 +PBM PB C1 H11 109.47 5.0 +PBM PB C1 H12 109.47 5.0 +PBM PB C1 H13 109.47 5.0 +PBM PB C2 H21 109.47 5.0 +PBM PB C2 H22 109.47 5.0 +PBM PB C2 H23 109.47 5.0 +PBM PB C3 H31 109.47 5.0 +PBM PB C3 H32 109.47 5.0 +PBM PB C3 H33 109.47 5.0 +PBM H11 C1 H12 109.471 3.00 +PBM H11 C1 H13 109.471 3.00 +PBM H12 C1 H13 109.471 3.00 +PBM H21 C2 H22 109.471 3.00 +PBM H21 C2 H23 109.471 3.00 +PBM H22 C2 H23 109.471 3.00 +PBM H31 C3 H32 109.471 3.00 +PBM H31 C3 H33 109.471 3.00 +PBM H32 C3 H33 109.471 3.00 +PBM C1 PB C2 101.54 5.0 +PBM C1 PB C3 101.54 5.0 +PBM C2 PB C3 101.53 5.0 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -PBM chir_01 PB . . C3 cross3 C2 C1 . . . +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PBM acedrg 311 'dictionary generator' +PBM 'acedrg_database' 12 'data source' +PBM rdkit 2019.09.1 'Chemoinformatics tool' +PBM servalcat 0.4.93 'optimization tool' +PBM metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/PC3.cif b/p/PC3.cif index e4c31716b..ff93b6336 100644 --- a/p/PC3.cif +++ b/p/PC3.cif @@ -7,99 +7,100 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PC3 PC3 'COPROPORPHYRIN I CONTAINING CO(III) ' NON-POLYMER 81 49 . +PC3 PC3 "COPROPORPHYRIN I CONTAINING CO(III)" NON-POLYMER 80 48 . data_comp_PC3 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PC3 O6 O OC -0.500 0.000 0.000 0.000 -PC3 C24 C C 0.000 0.194 1.235 0.054 -PC3 O5 O OC -0.500 -0.339 2.034 -0.747 -PC3 C17 C CH2 0.000 0.920 1.840 1.262 -PC3 H171 H H 0.000 1.426 2.731 0.885 -PC3 H172 H H 0.000 1.664 1.098 1.559 -PC3 C16 C CH2 0.000 0.041 2.222 2.497 -PC3 H161 H H 0.000 0.715 2.637 3.249 -PC3 H162 H H 0.000 -0.396 1.295 2.873 -PC3 C6 C CR5 0.000 -1.085 3.238 2.194 -PC3 C7 C CR5 0.000 -1.081 4.673 2.397 -PC3 C10 C CH3 0.000 -0.033 5.484 3.158 -PC3 H103 H H 0.000 0.400 4.885 3.919 -PC3 H102 H H 0.000 0.727 5.803 2.491 -PC3 H101 H H 0.000 -0.490 6.333 3.600 -PC3 C8A C CR5 0.000 -2.165 5.146 1.593 -PC3 CD C C1 0.000 -2.510 6.543 1.417 -PC3 HD H H 0.000 -1.851 7.243 1.904 -PC3 C2C C CR5 0.000 -3.609 7.138 0.684 -PC3 N2B N NR5 0.000 -4.470 6.345 -0.064 -PC3 C C CR5 0.000 -3.926 8.550 0.662 -PC3 C14 C CH2 0.000 -3.432 9.746 1.515 -PC3 H141 H H 0.000 -4.262 10.451 1.454 -PC3 H142 H H 0.000 -2.588 10.128 0.937 -PC3 C15 C CH2 0.000 -3.008 9.569 2.997 -PC3 H151 H H 0.000 -2.837 10.587 3.352 -PC3 H152 H H 0.000 -2.056 9.038 2.944 -PC3 C21 C C 0.000 -3.943 8.844 3.959 -PC3 O2 O OC -0.500 -4.294 7.678 3.671 -PC3 O1 O OC -0.500 -4.217 9.375 5.058 -PC3 N8B N NR5 0.000 -2.877 4.138 0.966 -PC3 CO3 CO CO 0.000 -4.487 4.269 -0.320 -PC3 N4B N NR5 0.000 -6.113 4.399 -1.582 -PC3 C4C C CR5 0.000 -7.448 4.379 -1.236 -PC3 CA C C1 0.000 -7.881 4.300 0.148 -PC3 HA H H 0.000 -8.948 4.348 0.290 -PC3 C2A C CR5 0.000 -7.114 4.168 1.368 -PC3 C1 C CR5 0.000 -7.686 4.044 2.673 -PC3 C9 C CH3 0.000 -9.162 3.920 3.060 -PC3 H93 H H 0.000 -9.767 4.384 2.322 -PC3 H92 H H 0.000 -9.429 2.896 3.135 -PC3 H91 H H 0.000 -9.329 4.392 3.995 -PC3 C8C C CR5 0.000 -2.258 2.998 1.423 -PC3 CC C C1 0.000 -2.781 1.680 1.129 -PC3 HC H H 0.000 -2.295 0.869 1.646 -PC3 C6A C CR5 0.000 -3.845 1.294 0.255 -PC3 C5 C CR5 0.000 -4.191 -0.045 0.007 -PC3 C11 C CH3 0.000 -3.475 -1.249 0.580 -PC3 H113 H H 0.000 -3.639 -2.090 -0.044 -PC3 H112 H H 0.000 -2.435 -1.050 0.637 -PC3 H111 H H 0.000 -3.847 -1.454 1.551 -PC3 C4 C CR5 0.000 -5.254 0.026 -0.959 -PC3 C18 C CH2 0.000 -5.853 -1.124 -1.749 -PC3 H181 H H 0.000 -6.794 -0.827 -2.216 -PC3 H182 H H 0.000 -6.024 -1.990 -1.106 -PC3 C19 C CH2 0.000 -4.826 -1.488 -2.842 -PC3 H192 H H 0.000 -5.317 -2.168 -3.541 -PC3 H191 H H 0.000 -3.997 -2.005 -2.355 -PC3 C23 C C 0.000 -4.298 -0.277 -3.596 -PC3 O4 O OC -0.500 -4.331 0.839 -3.032 -PC3 O23 O OC -0.500 -3.915 -0.406 -4.780 -PC3 N6B N NR5 0.000 -4.613 2.215 -0.415 -PC3 C6C C CR5 0.000 -5.464 1.421 -1.149 -PC3 CB C C1 0.000 -6.464 1.988 -2.022 -PC3 HB H H 0.000 -7.021 1.282 -2.616 -PC3 C4A C CR5 0.000 -6.821 3.387 -2.205 -PC3 C3 C CR5 0.000 -7.903 3.848 -3.013 -PC3 C8 C CH3 0.000 -8.913 3.023 -3.812 -PC3 H83 H H 0.000 -8.472 2.104 -4.107 -PC3 H82 H H 0.000 -9.767 2.824 -3.214 -PC3 H81 H H 0.000 -9.211 3.561 -4.677 -PC3 C2 C CR5 0.000 -7.920 5.284 -2.810 -PC3 C12 C CH2 0.000 -9.052 6.271 -3.179 -PC3 H121 H H 0.000 -9.530 5.873 -4.077 -PC3 H122 H H 0.000 -8.569 7.221 -3.417 -PC3 CX5 C CH2 0.000 -10.130 6.496 -2.070 -PC3 H221 H H 0.000 -10.657 5.544 -1.976 -PC3 H222 H H 0.000 -10.811 7.250 -2.471 -PC3 C22 C C 0.000 -9.625 6.942 -0.692 -PC3 O3 O OC -0.500 -9.523 8.160 -0.430 -PC3 O22 O OC -0.500 -9.171 6.049 0.058 +PC3 CO3 CO3 CO CO 4.00 -0.763 5.522 -0.516 +PC3 C C C CR5 0 -1.514 9.257 1.329 +PC3 C1 C1 C CR5 0 -2.751 8.699 1.456 +PC3 C2A C2A C CR5 0 -2.692 7.449 0.885 +PC3 N2B N2B N NRD5 -1 -1.434 7.204 0.408 +PC3 C2C C2C C CR5 0 -0.715 8.329 0.690 +PC3 CA CA C C1 0 -3.722 6.519 0.791 +PC3 C4C C4C C CR5 0 -3.732 5.270 0.181 +PC3 C2 C2 C CR5 0 -4.815 4.417 0.057 +PC3 C3 C3 C CR5 0 -4.372 3.307 -0.599 +PC3 C4A C4A C CR5 0 -3.032 3.490 -0.852 +PC3 N4B N4B N NRD5 -1 -2.622 4.704 -0.377 +PC3 CB CB C C1 0 -2.175 2.605 -1.498 +PC3 C6C C6C C CR5 0 -0.815 2.727 -1.757 +PC3 C4 C4 C CR5 0 0.001 1.784 -2.358 +PC3 C5 C5 C CR5 0 1.249 2.326 -2.422 +PC3 C6A C6A C CR5 0 1.180 3.579 -1.864 +PC3 N6B N6B N NRD5 -1 -0.094 3.843 -1.447 +PC3 CC CC C C1 0 2.228 4.480 -1.720 +PC3 C8C C8C C CR5 0 2.215 5.766 -1.194 +PC3 C6 C6 C CR5 0 3.282 6.644 -1.120 +PC3 C7 C7 C CR5 0 2.815 7.784 -0.536 +PC3 C8A C8A C CR5 0 1.488 7.581 -0.250 +PC3 N8B N8B N NRD5 -1 1.098 6.336 -0.653 +PC3 CD CD C C1 0 0.626 8.484 0.361 +PC3 C8 C8 C CH3 0 -5.207 2.101 -0.955 +PC3 C9 C9 C CH3 0 -3.946 9.356 2.102 +PC3 C10 C10 C CH3 0 3.623 9.024 -0.245 +PC3 C11 C11 C CH3 0 2.474 1.658 -2.996 +PC3 C12 C12 C CH2 0 -6.222 4.669 0.544 +PC3 CX5 CX5 C CH2 0 -6.534 4.119 1.934 +PC3 C14 C14 C CH2 0 -1.085 10.621 1.813 +PC3 C15 C15 C CH2 0 -0.327 10.663 3.139 +PC3 C16 C16 C CH2 0 4.690 6.405 -1.609 +PC3 C17 C17 C CH2 0 4.960 6.872 -3.037 +PC3 C18 C18 C CH2 0 -0.406 0.416 -2.850 +PC3 C19 C19 C CH2 0 -0.793 0.308 -4.325 +PC3 C21 C21 C C 0 -0.740 9.643 4.197 +PC3 O1 O1 O O 0 -1.638 9.965 5.003 +PC3 O2 O2 O OC -1 -0.158 8.538 4.203 +PC3 C22 C22 C C 0 -5.756 4.766 3.077 +PC3 O3 O3 O O 0 -6.259 5.762 3.638 +PC3 O22 O22 O OC -1 -4.655 4.268 3.392 +PC3 C23 C23 C C 0 -1.502 1.513 -4.937 +PC3 O23 O23 O OC -1 -2.746 1.572 -4.844 +PC3 O4 O4 O O 0 -0.801 2.380 -5.500 +PC3 C24 C24 C C 0 4.240 6.081 -4.125 +PC3 O5 O5 O O 0 3.102 6.462 -4.471 +PC3 O6 O6 O OC -1 4.825 5.092 -4.615 +PC3 HA HA H H 0 -4.522 6.754 1.235 +PC3 HB HB H H 0 -2.575 1.812 -1.820 +PC3 HC HC H H 0 3.073 4.172 -2.012 +PC3 HD HD H H 0 1.002 9.321 0.590 +PC3 H81 H81 H H 0 -4.829 1.647 -1.724 +PC3 H82 H82 H H 0 -6.111 2.372 -1.176 +PC3 H83 H83 H H 0 -5.231 1.489 -0.201 +PC3 H91 H91 H H 0 -4.764 8.919 1.819 +PC3 H92 H92 H H 0 -3.994 10.289 1.841 +PC3 H93 H93 H H 0 -3.868 9.295 3.068 +PC3 H101 H101 H H 0 3.062 9.812 -0.318 +PC3 H102 H102 H H 0 4.352 9.107 -0.879 +PC3 H103 H103 H H 0 3.985 8.972 0.655 +PC3 H111 H111 H H 0 3.060 2.322 -3.392 +PC3 H112 H112 H H 0 2.220 1.024 -3.685 +PC3 H113 H113 H H 0 2.950 1.190 -2.290 +PC3 H121 H121 H H 0 -6.864 4.288 -0.093 +PC3 H122 H122 H H 0 -6.398 5.634 0.547 +PC3 H221 H221 H H 0 -6.347 3.152 1.939 +PC3 H222 H222 H H 0 -7.496 4.233 2.109 +PC3 H141 H141 H H 0 -1.866 11.209 1.887 +PC3 H142 H142 H H 0 -0.518 11.035 1.125 +PC3 H151 H151 H H 0 -0.430 11.563 3.526 +PC3 H152 H152 H H 0 0.632 10.538 2.951 +PC3 H161 H161 H H 0 4.900 5.448 -1.550 +PC3 H162 H162 H H 0 5.326 6.853 -1.009 +PC3 H171 H171 H H 0 5.929 6.823 -3.206 +PC3 H172 H172 H H 0 4.696 7.818 -3.114 +PC3 H181 H181 H H 0 -1.159 0.089 -2.311 +PC3 H182 H182 H H 0 0.324 -0.218 -2.678 +PC3 H192 H192 H H 0 -1.377 -0.478 -4.434 +PC3 H191 H191 H H 0 0.024 0.135 -4.847 loop_ _chem_comp_tree.comp_id @@ -107,193 +108,279 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -PC3 O6 n/a C24 START -PC3 C24 O6 C17 . -PC3 O5 C24 . . -PC3 C17 C24 C16 . -PC3 H171 C17 . . -PC3 H172 C17 . . -PC3 C16 C17 C6 . -PC3 H161 C16 . . -PC3 H162 C16 . . -PC3 C6 C16 C7 . -PC3 C7 C6 C8A . -PC3 C10 C7 H101 . -PC3 H103 C10 . . -PC3 H102 C10 . . -PC3 H101 C10 . . -PC3 C8A C7 N8B . -PC3 CD C8A C2C . -PC3 HD CD . . -PC3 C2C CD C . -PC3 N2B C2C . . -PC3 C C2C C14 . -PC3 C14 C C15 . -PC3 H141 C14 . . -PC3 H142 C14 . . -PC3 C15 C14 C21 . -PC3 H151 C15 . . -PC3 H152 C15 . . -PC3 C21 C15 O1 . -PC3 O2 C21 . . -PC3 O1 C21 . . -PC3 N8B C8A C8C . -PC3 CO3 N8B N4B . -PC3 N4B CO3 C4C . -PC3 C4C N4B CA . -PC3 CA C4C C2A . -PC3 HA CA . . -PC3 C2A CA C1 . -PC3 C1 C2A C9 . -PC3 C9 C1 H91 . -PC3 H93 C9 . . -PC3 H92 C9 . . -PC3 H91 C9 . . -PC3 C8C N8B CC . -PC3 CC C8C C6A . -PC3 HC CC . . -PC3 C6A CC N6B . -PC3 C5 C6A C4 . -PC3 C11 C5 H111 . -PC3 H113 C11 . . -PC3 H112 C11 . . -PC3 H111 C11 . . -PC3 C4 C5 C18 . -PC3 C18 C4 C19 . -PC3 H181 C18 . . -PC3 H182 C18 . . -PC3 C19 C18 C23 . -PC3 H192 C19 . . -PC3 H191 C19 . . -PC3 C23 C19 O23 . -PC3 O4 C23 . . -PC3 O23 C23 . . -PC3 N6B C6A C6C . -PC3 C6C N6B CB . -PC3 CB C6C C4A . -PC3 HB CB . . -PC3 C4A CB C3 . -PC3 C3 C4A C2 . -PC3 C8 C3 H81 . -PC3 H83 C8 . . -PC3 H82 C8 . . -PC3 H81 C8 . . -PC3 C2 C3 C12 . -PC3 C12 C2 CX5 . -PC3 H121 C12 . . -PC3 H122 C12 . . -PC3 CX5 C12 C22 . -PC3 H221 CX5 . . -PC3 H222 CX5 . . -PC3 C22 CX5 O22 . -PC3 O3 C22 . . -PC3 O22 C22 . END -PC3 CO3 N2B . ADD -PC3 CO3 N6B . ADD -PC3 C C1 . ADD -PC3 C2A N2B . ADD -PC3 C4C C2 . ADD -PC3 C4A N4B . ADD -PC3 C6C C4 . ADD -PC3 C8C C6 . ADD +PC3 O6 n/a C24 START +PC3 C24 O6 C17 . +PC3 O5 C24 . . +PC3 C17 C24 C16 . +PC3 H171 C17 . . +PC3 H172 C17 . . +PC3 C16 C17 C6 . +PC3 H161 C16 . . +PC3 H162 C16 . . +PC3 C6 C16 C7 . +PC3 C7 C6 C8A . +PC3 C10 C7 H101 . +PC3 H103 C10 . . +PC3 H102 C10 . . +PC3 H101 C10 . . +PC3 C8A C7 N8B . +PC3 CD C8A C2C . +PC3 HD CD . . +PC3 C2C CD C . +PC3 N2B C2C . . +PC3 C C2C C14 . +PC3 C14 C C15 . +PC3 H141 C14 . . +PC3 H142 C14 . . +PC3 C15 C14 C21 . +PC3 H151 C15 . . +PC3 H152 C15 . . +PC3 C21 C15 O1 . +PC3 O2 C21 . . +PC3 O1 C21 . . +PC3 N8B C8A C8C . +PC3 CO3 N8B N4B . +PC3 N4B CO3 C4C . +PC3 C4C N4B CA . +PC3 CA C4C C2A . +PC3 HA CA . . +PC3 C2A CA C1 . +PC3 C1 C2A C9 . +PC3 C9 C1 H91 . +PC3 H93 C9 . . +PC3 H92 C9 . . +PC3 H91 C9 . . +PC3 C8C N8B CC . +PC3 CC C8C C6A . +PC3 HC CC . . +PC3 C6A CC N6B . +PC3 C5 C6A C4 . +PC3 C11 C5 H111 . +PC3 H113 C11 . . +PC3 H112 C11 . . +PC3 H111 C11 . . +PC3 C4 C5 C18 . +PC3 C18 C4 C19 . +PC3 H181 C18 . . +PC3 H182 C18 . . +PC3 C19 C18 C23 . +PC3 H192 C19 . . +PC3 H191 C19 . . +PC3 C23 C19 O23 . +PC3 O4 C23 . . +PC3 O23 C23 . . +PC3 N6B C6A C6C . +PC3 C6C N6B CB . +PC3 CB C6C C4A . +PC3 HB CB . . +PC3 C4A CB C3 . +PC3 C3 C4A C2 . +PC3 C8 C3 H81 . +PC3 H83 C8 . . +PC3 H82 C8 . . +PC3 H81 C8 . . +PC3 C2 C3 C12 . +PC3 C12 C2 CX5 . +PC3 H121 C12 . . +PC3 H122 C12 . . +PC3 CX5 C12 C22 . +PC3 H221 CX5 . . +PC3 H222 CX5 . . +PC3 C22 CX5 O22 . +PC3 O3 C22 . . +PC3 O22 C22 . END +PC3 CO3 N2B . ADD +PC3 CO3 N6B . ADD +PC3 C C1 . ADD +PC3 C2A N2B . ADD +PC3 C4C C2 . ADD +PC3 C4A N4B . ADD +PC3 C6C C4 . ADD +PC3 C8C C6 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PC3 C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +PC3 C1 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +PC3 C2A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +PC3 N2B N[5a](C[5a]C[5a]C)2{2|C<4>} +PC3 C2C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +PC3 CA C(C[5a]C[5a]N[5a])2(H) +PC3 C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +PC3 C2 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +PC3 C3 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +PC3 C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +PC3 N4B N[5a](C[5a]C[5a]C)2{2|C<4>} +PC3 CB C(C[5a]C[5a]N[5a])2(H) +PC3 C6C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +PC3 C4 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +PC3 C5 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +PC3 C6A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +PC3 N6B N[5a](C[5a]C[5a]C)2{2|C<4>} +PC3 CC C(C[5a]C[5a]N[5a])2(H) +PC3 C8C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +PC3 C6 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +PC3 C7 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +PC3 C8A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +PC3 N8B N[5a](C[5a]C[5a]C)2{2|C<4>} +PC3 CD C(C[5a]C[5a]N[5a])2(H) +PC3 C8 C(C[5a]C[5a]2)(H)3 +PC3 C9 C(C[5a]C[5a]2)(H)3 +PC3 C10 C(C[5a]C[5a]2)(H)3 +PC3 C11 C(C[5a]C[5a]2)(H)3 +PC3 C12 C(C[5a]C[5a]2)(CCHH)(H)2 +PC3 CX5 C(CC[5a]HH)(COO)(H)2 +PC3 C14 C(C[5a]C[5a]2)(CCHH)(H)2 +PC3 C15 C(CC[5a]HH)(COO)(H)2 +PC3 C16 C(C[5a]C[5a]2)(CCHH)(H)2 +PC3 C17 C(CC[5a]HH)(COO)(H)2 +PC3 C18 C(C[5a]C[5a]2)(CCHH)(H)2 +PC3 C19 C(CC[5a]HH)(COO)(H)2 +PC3 C21 C(CCHH)(O)2 +PC3 O1 O(CCO) +PC3 O2 O(CCO) +PC3 C22 C(CCHH)(O)2 +PC3 O3 O(CCO) +PC3 O22 O(CCO) +PC3 C23 C(CCHH)(O)2 +PC3 O23 O(CCO) +PC3 O4 O(CCO) +PC3 C24 C(CCHH)(O)2 +PC3 O5 O(CCO) +PC3 O6 O(CCO) +PC3 HA H(CC[5a]2) +PC3 HB H(CC[5a]2) +PC3 HC H(CC[5a]2) +PC3 HD H(CC[5a]2) +PC3 H81 H(CC[5a]HH) +PC3 H82 H(CC[5a]HH) +PC3 H83 H(CC[5a]HH) +PC3 H91 H(CC[5a]HH) +PC3 H92 H(CC[5a]HH) +PC3 H93 H(CC[5a]HH) +PC3 H101 H(CC[5a]HH) +PC3 H102 H(CC[5a]HH) +PC3 H103 H(CC[5a]HH) +PC3 H111 H(CC[5a]HH) +PC3 H112 H(CC[5a]HH) +PC3 H113 H(CC[5a]HH) +PC3 H121 H(CC[5a]CH) +PC3 H122 H(CC[5a]CH) +PC3 H221 H(CCCH) +PC3 H222 H(CCCH) +PC3 H141 H(CC[5a]CH) +PC3 H142 H(CC[5a]CH) +PC3 H151 H(CCCH) +PC3 H152 H(CCCH) +PC3 H161 H(CC[5a]CH) +PC3 H162 H(CC[5a]CH) +PC3 H171 H(CCCH) +PC3 H172 H(CCCH) +PC3 H181 H(CC[5a]CH) +PC3 H182 H(CC[5a]CH) +PC3 H192 H(CCCH) +PC3 H191 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PC3 CO3 N2B single 1.890 0.020 1.890 0.020 -PC3 N4B CO3 single 1.890 0.020 1.890 0.020 -PC3 CO3 N6B single 1.890 0.020 1.890 0.020 -PC3 CO3 N8B single 1.890 0.020 1.890 0.020 -PC3 C C1 double 1.490 0.020 1.490 0.020 -PC3 C C2C single 1.490 0.020 1.490 0.020 -PC3 C14 C single 1.510 0.020 1.510 0.020 -PC3 C1 C2A single 1.490 0.020 1.490 0.020 -PC3 C9 C1 single 1.506 0.020 1.506 0.020 -PC3 C2A N2B single 1.337 0.020 1.337 0.020 -PC3 C2A CA double 1.483 0.020 1.483 0.020 -PC3 N2B C2C single 1.337 0.020 1.337 0.020 -PC3 C2C CD double 1.483 0.020 1.483 0.020 -PC3 CA C4C single 1.483 0.020 1.483 0.020 -PC3 HA CA single 1.082 0.013 0.975 0.010 -PC3 C4C C2 double 1.490 0.020 1.490 0.020 -PC3 C4C N4B single 1.337 0.020 1.337 0.020 -PC3 C2 C3 single 1.490 0.020 1.490 0.020 -PC3 C12 C2 single 1.510 0.020 1.510 0.020 -PC3 C3 C4A double 1.490 0.020 1.490 0.020 -PC3 C8 C3 single 1.506 0.020 1.506 0.020 -PC3 C4A N4B single 1.337 0.020 1.337 0.020 -PC3 C4A CB single 1.483 0.020 1.483 0.020 -PC3 CB C6C double 1.483 0.020 1.483 0.020 -PC3 HB CB single 1.082 0.013 0.975 0.010 -PC3 C6C C4 single 1.490 0.020 1.490 0.020 -PC3 C6C N6B single 1.337 0.020 1.337 0.020 -PC3 C4 C5 double 1.490 0.020 1.490 0.020 -PC3 C18 C4 single 1.510 0.020 1.510 0.020 -PC3 C5 C6A single 1.490 0.020 1.490 0.020 -PC3 C11 C5 single 1.506 0.020 1.506 0.020 -PC3 N6B C6A single 1.337 0.020 1.337 0.020 -PC3 C6A CC double 1.483 0.020 1.483 0.020 -PC3 CC C8C single 1.483 0.020 1.483 0.020 -PC3 HC CC single 1.082 0.013 0.975 0.010 -PC3 C8C C6 double 1.490 0.020 1.490 0.020 -PC3 C8C N8B single 1.337 0.020 1.337 0.020 -PC3 C7 C6 single 1.490 0.020 1.490 0.020 -PC3 C6 C16 single 1.510 0.020 1.510 0.020 -PC3 C8A C7 double 1.490 0.020 1.490 0.020 -PC3 C10 C7 single 1.506 0.020 1.506 0.020 -PC3 N8B C8A single 1.337 0.020 1.337 0.020 -PC3 CD C8A single 1.483 0.020 1.483 0.020 -PC3 HD CD single 1.082 0.013 0.975 0.010 -PC3 H81 C8 single 1.089 0.010 0.989 0.005 -PC3 H82 C8 single 1.089 0.010 0.989 0.005 -PC3 H83 C8 single 1.089 0.010 0.989 0.005 -PC3 H91 C9 single 1.089 0.010 0.989 0.005 -PC3 H92 C9 single 1.089 0.010 0.989 0.005 -PC3 H93 C9 single 1.089 0.010 0.989 0.005 -PC3 H101 C10 single 1.089 0.010 0.989 0.005 -PC3 H102 C10 single 1.089 0.010 0.989 0.005 -PC3 H103 C10 single 1.089 0.010 0.989 0.005 -PC3 H111 C11 single 1.089 0.010 0.989 0.005 -PC3 H112 C11 single 1.089 0.010 0.989 0.005 -PC3 H113 C11 single 1.089 0.010 0.989 0.005 -PC3 CX5 C12 single 1.524 0.020 1.524 0.020 -PC3 H121 C12 single 1.089 0.010 0.989 0.005 -PC3 H122 C12 single 1.089 0.010 0.989 0.005 -PC3 C22 CX5 single 1.510 0.020 1.510 0.020 -PC3 H221 CX5 single 1.089 0.010 0.989 0.005 -PC3 H222 CX5 single 1.089 0.010 0.989 0.005 -PC3 C15 C14 single 1.524 0.020 1.524 0.020 -PC3 H141 C14 single 1.089 0.010 0.989 0.005 -PC3 H142 C14 single 1.089 0.010 0.989 0.005 -PC3 C21 C15 single 1.510 0.020 1.510 0.020 -PC3 H151 C15 single 1.089 0.010 0.989 0.005 -PC3 H152 C15 single 1.089 0.010 0.989 0.005 -PC3 C16 C17 single 1.524 0.020 1.524 0.020 -PC3 H161 C16 single 1.089 0.010 0.989 0.005 -PC3 H162 C16 single 1.089 0.010 0.989 0.005 -PC3 C17 C24 single 1.510 0.020 1.510 0.020 -PC3 H171 C17 single 1.089 0.010 0.989 0.005 -PC3 H172 C17 single 1.089 0.010 0.989 0.005 -PC3 C19 C18 single 1.524 0.020 1.524 0.020 -PC3 H181 C18 single 1.089 0.010 0.989 0.005 -PC3 H182 C18 single 1.089 0.010 0.989 0.005 -PC3 C23 C19 single 1.510 0.020 1.510 0.020 -PC3 H192 C19 single 1.089 0.010 0.989 0.005 -PC3 H191 C19 single 1.089 0.010 0.989 0.005 -PC3 O1 C21 deloc 1.250 0.020 1.250 0.020 -PC3 O2 C21 deloc 1.250 0.020 1.250 0.020 -PC3 O3 C22 deloc 1.250 0.020 1.250 0.020 -PC3 O22 C22 deloc 1.250 0.020 1.250 0.020 -PC3 O23 C23 deloc 1.250 0.020 1.250 0.020 -PC3 O4 C23 deloc 1.250 0.020 1.250 0.020 -PC3 O5 C24 deloc 1.250 0.020 1.250 0.020 -PC3 C24 O6 deloc 1.250 0.020 1.250 0.020 +PC3 CO3 N2B SINGLE n 1.95 0.03 1.95 0.03 +PC3 CO3 N4B SINGLE n 1.95 0.03 1.95 0.03 +PC3 CO3 N6B SINGLE n 1.95 0.03 1.95 0.03 +PC3 CO3 N8B SINGLE n 1.95 0.03 1.95 0.03 +PC3 C C1 DOUBLE y 1.361 0.0149 1.361 0.0149 +PC3 C C2C SINGLE y 1.374 0.0147 1.374 0.0147 +PC3 C C14 SINGLE n 1.502 0.0100 1.502 0.0100 +PC3 C1 C2A SINGLE y 1.361 0.0165 1.361 0.0165 +PC3 C1 C9 SINGLE n 1.501 0.0106 1.501 0.0106 +PC3 C2A N2B SINGLE y 1.350 0.0200 1.350 0.0200 +PC3 C2A CA DOUBLE n 1.393 0.0200 1.393 0.0200 +PC3 N2B C2C SINGLE y 1.350 0.0200 1.350 0.0200 +PC3 C2C CD DOUBLE n 1.393 0.0200 1.393 0.0200 +PC3 CA C4C SINGLE n 1.393 0.0200 1.393 0.0200 +PC3 C4C C2 DOUBLE y 1.374 0.0147 1.374 0.0147 +PC3 C4C N4B SINGLE y 1.350 0.0200 1.350 0.0200 +PC3 C2 C3 SINGLE y 1.361 0.0149 1.361 0.0149 +PC3 C2 C12 SINGLE n 1.502 0.0100 1.502 0.0100 +PC3 C3 C4A DOUBLE y 1.361 0.0165 1.361 0.0165 +PC3 C3 C8 SINGLE n 1.501 0.0106 1.501 0.0106 +PC3 C4A N4B SINGLE y 1.350 0.0200 1.350 0.0200 +PC3 C4A CB SINGLE n 1.393 0.0200 1.393 0.0200 +PC3 CB C6C DOUBLE n 1.393 0.0200 1.393 0.0200 +PC3 C6C C4 SINGLE y 1.374 0.0147 1.374 0.0147 +PC3 C6C N6B SINGLE y 1.350 0.0200 1.350 0.0200 +PC3 C4 C5 DOUBLE y 1.361 0.0149 1.361 0.0149 +PC3 C4 C18 SINGLE n 1.502 0.0100 1.502 0.0100 +PC3 C5 C6A SINGLE y 1.361 0.0165 1.361 0.0165 +PC3 C5 C11 SINGLE n 1.501 0.0106 1.501 0.0106 +PC3 C6A N6B SINGLE y 1.350 0.0200 1.350 0.0200 +PC3 C6A CC DOUBLE n 1.393 0.0200 1.393 0.0200 +PC3 CC C8C SINGLE n 1.393 0.0200 1.393 0.0200 +PC3 C8C C6 DOUBLE y 1.374 0.0147 1.374 0.0147 +PC3 C8C N8B SINGLE y 1.350 0.0200 1.350 0.0200 +PC3 C6 C7 SINGLE y 1.361 0.0149 1.361 0.0149 +PC3 C6 C16 SINGLE n 1.502 0.0100 1.502 0.0100 +PC3 C7 C8A DOUBLE y 1.361 0.0165 1.361 0.0165 +PC3 C7 C10 SINGLE n 1.501 0.0106 1.501 0.0106 +PC3 C8A N8B SINGLE y 1.350 0.0200 1.350 0.0200 +PC3 C8A CD SINGLE n 1.393 0.0200 1.393 0.0200 +PC3 C12 CX5 SINGLE n 1.526 0.0100 1.526 0.0100 +PC3 CX5 C22 SINGLE n 1.526 0.0100 1.526 0.0100 +PC3 C14 C15 SINGLE n 1.526 0.0100 1.526 0.0100 +PC3 C15 C21 SINGLE n 1.526 0.0100 1.526 0.0100 +PC3 C16 C17 SINGLE n 1.526 0.0100 1.526 0.0100 +PC3 C17 C24 SINGLE n 1.526 0.0100 1.526 0.0100 +PC3 C18 C19 SINGLE n 1.526 0.0100 1.526 0.0100 +PC3 C19 C23 SINGLE n 1.526 0.0100 1.526 0.0100 +PC3 C21 O1 DOUBLE n 1.249 0.0161 1.249 0.0161 +PC3 C21 O2 SINGLE n 1.249 0.0161 1.249 0.0161 +PC3 C22 O3 DOUBLE n 1.249 0.0161 1.249 0.0161 +PC3 C22 O22 SINGLE n 1.249 0.0161 1.249 0.0161 +PC3 C23 O23 SINGLE n 1.249 0.0161 1.249 0.0161 +PC3 C23 O4 DOUBLE n 1.249 0.0161 1.249 0.0161 +PC3 C24 O5 DOUBLE n 1.249 0.0161 1.249 0.0161 +PC3 C24 O6 SINGLE n 1.249 0.0161 1.249 0.0161 +PC3 CA HA SINGLE n 1.085 0.0150 0.948 0.0107 +PC3 CB HB SINGLE n 1.085 0.0150 0.948 0.0107 +PC3 CC HC SINGLE n 1.085 0.0150 0.948 0.0107 +PC3 CD HD SINGLE n 1.085 0.0150 0.948 0.0107 +PC3 C8 H81 SINGLE n 1.092 0.0100 0.971 0.0135 +PC3 C8 H82 SINGLE n 1.092 0.0100 0.971 0.0135 +PC3 C8 H83 SINGLE n 1.092 0.0100 0.971 0.0135 +PC3 C9 H91 SINGLE n 1.092 0.0100 0.971 0.0135 +PC3 C9 H92 SINGLE n 1.092 0.0100 0.971 0.0135 +PC3 C9 H93 SINGLE n 1.092 0.0100 0.971 0.0135 +PC3 C10 H101 SINGLE n 1.092 0.0100 0.971 0.0135 +PC3 C10 H102 SINGLE n 1.092 0.0100 0.971 0.0135 +PC3 C10 H103 SINGLE n 1.092 0.0100 0.971 0.0135 +PC3 C11 H111 SINGLE n 1.092 0.0100 0.971 0.0135 +PC3 C11 H112 SINGLE n 1.092 0.0100 0.971 0.0135 +PC3 C11 H113 SINGLE n 1.092 0.0100 0.971 0.0135 +PC3 C12 H121 SINGLE n 1.092 0.0100 0.983 0.0149 +PC3 C12 H122 SINGLE n 1.092 0.0100 0.983 0.0149 +PC3 CX5 H221 SINGLE n 1.092 0.0100 0.985 0.0125 +PC3 CX5 H222 SINGLE n 1.092 0.0100 0.985 0.0125 +PC3 C14 H141 SINGLE n 1.092 0.0100 0.983 0.0149 +PC3 C14 H142 SINGLE n 1.092 0.0100 0.983 0.0149 +PC3 C15 H151 SINGLE n 1.092 0.0100 0.985 0.0125 +PC3 C15 H152 SINGLE n 1.092 0.0100 0.985 0.0125 +PC3 C16 H161 SINGLE n 1.092 0.0100 0.983 0.0149 +PC3 C16 H162 SINGLE n 1.092 0.0100 0.983 0.0149 +PC3 C17 H171 SINGLE n 1.092 0.0100 0.985 0.0125 +PC3 C17 H172 SINGLE n 1.092 0.0100 0.985 0.0125 +PC3 C18 H181 SINGLE n 1.092 0.0100 0.983 0.0149 +PC3 C18 H182 SINGLE n 1.092 0.0100 0.983 0.0149 +PC3 C19 H192 SINGLE n 1.092 0.0100 0.985 0.0125 +PC3 C19 H191 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -302,168 +389,168 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PC3 O6 C24 O5 123.000 3.000 -PC3 O6 C24 C17 118.500 3.000 -PC3 O5 C24 C17 118.500 3.000 -PC3 C24 C17 H171 109.470 3.000 -PC3 C24 C17 H172 109.470 3.000 -PC3 C24 C17 C16 109.470 3.000 -PC3 H171 C17 H172 107.900 3.000 -PC3 H171 C17 C16 109.470 3.000 -PC3 H172 C17 C16 109.470 3.000 -PC3 C17 C16 H161 109.470 3.000 -PC3 C17 C16 H162 109.470 3.000 -PC3 C17 C16 C6 109.470 3.000 -PC3 H161 C16 H162 107.900 3.000 -PC3 H161 C16 C6 109.470 3.000 -PC3 H162 C16 C6 109.470 3.000 -PC3 C16 C6 C7 126.000 3.000 -PC3 C16 C6 C8C 126.000 3.000 -PC3 C7 C6 C8C 108.000 3.000 -PC3 C6 C7 C10 126.000 3.000 -PC3 C6 C7 C8A 108.000 3.000 -PC3 C10 C7 C8A 126.000 3.000 -PC3 C7 C10 H103 109.470 3.000 -PC3 C7 C10 H102 109.470 3.000 -PC3 C7 C10 H101 109.470 3.000 -PC3 H103 C10 H102 109.470 3.000 -PC3 H103 C10 H101 109.470 3.000 -PC3 H102 C10 H101 109.470 3.000 -PC3 C7 C8A CD 117.000 3.000 -PC3 C7 C8A N8B 108.000 3.000 -PC3 CD C8A N8B 108.000 3.000 -PC3 C8A CD HD 120.000 3.000 -PC3 C8A CD C2C 120.000 3.000 -PC3 HD CD C2C 120.000 3.000 -PC3 CD C2C N2B 108.000 3.000 -PC3 CD C2C C 117.000 3.000 -PC3 N2B C2C C 108.000 3.000 -PC3 C2C N2B CO3 126.000 3.000 -PC3 C2C N2B C2A 108.000 3.000 -PC3 CO3 N2B C2A 126.000 3.000 -PC3 C2C C C14 126.000 3.000 -PC3 C2C C C1 108.000 3.000 -PC3 C14 C C1 126.000 3.000 -PC3 C C14 H141 109.470 3.000 -PC3 C C14 H142 109.470 3.000 -PC3 C C14 C15 109.470 3.000 -PC3 H141 C14 H142 107.900 3.000 -PC3 H141 C14 C15 109.470 3.000 -PC3 H142 C14 C15 109.470 3.000 -PC3 C14 C15 H151 109.470 3.000 -PC3 C14 C15 H152 109.470 3.000 -PC3 C14 C15 C21 109.470 3.000 -PC3 H151 C15 H152 107.900 3.000 -PC3 H151 C15 C21 109.470 3.000 -PC3 H152 C15 C21 109.470 3.000 -PC3 C15 C21 O2 118.500 3.000 -PC3 C15 C21 O1 118.500 3.000 -PC3 O2 C21 O1 123.000 3.000 -PC3 C8A N8B CO3 126.000 3.000 -PC3 C8A N8B C8C 108.000 3.000 -PC3 CO3 N8B C8C 126.000 3.000 -PC3 N8B CO3 N4B 180.000 3.000 -PC3 N8B CO3 N2B 90.000 3.000 -PC3 N8B CO3 N6B 90.000 3.000 -PC3 N2B CO3 N6B 180.000 3.000 -PC3 N4B CO3 N2B 90.000 3.000 -PC3 N4B CO3 N6B 90.000 3.000 -PC3 CO3 N4B C4C 126.000 3.000 -PC3 CO3 N4B C4A 126.000 3.000 -PC3 C4C N4B C4A 108.000 3.000 -PC3 N4B C4C CA 108.000 3.000 -PC3 N4B C4C C2 108.000 3.000 -PC3 CA C4C C2 117.000 3.000 -PC3 C4C CA HA 120.000 3.000 -PC3 C4C CA C2A 120.000 3.000 -PC3 HA CA C2A 120.000 3.000 -PC3 CA C2A C1 117.000 3.000 -PC3 CA C2A N2B 108.000 3.000 -PC3 C1 C2A N2B 108.000 3.000 -PC3 C2A C1 C9 126.000 3.000 -PC3 C2A C1 C 108.000 3.000 -PC3 C9 C1 C 126.000 3.000 -PC3 C1 C9 H93 109.470 3.000 -PC3 C1 C9 H92 109.470 3.000 -PC3 C1 C9 H91 109.470 3.000 -PC3 H93 C9 H92 109.470 3.000 -PC3 H93 C9 H91 109.470 3.000 -PC3 H92 C9 H91 109.470 3.000 -PC3 N8B C8C CC 108.000 3.000 -PC3 N8B C8C C6 108.000 3.000 -PC3 CC C8C C6 117.000 3.000 -PC3 C8C CC HC 120.000 3.000 -PC3 C8C CC C6A 120.000 3.000 -PC3 HC CC C6A 120.000 3.000 -PC3 CC C6A C5 117.000 3.000 -PC3 CC C6A N6B 108.000 3.000 -PC3 C5 C6A N6B 108.000 3.000 -PC3 C6A C5 C11 126.000 3.000 -PC3 C6A C5 C4 108.000 3.000 -PC3 C11 C5 C4 126.000 3.000 -PC3 C5 C11 H113 109.470 3.000 -PC3 C5 C11 H112 109.470 3.000 -PC3 C5 C11 H111 109.470 3.000 -PC3 H113 C11 H112 109.470 3.000 -PC3 H113 C11 H111 109.470 3.000 -PC3 H112 C11 H111 109.470 3.000 -PC3 C5 C4 C18 126.000 3.000 -PC3 C5 C4 C6C 108.000 3.000 -PC3 C18 C4 C6C 126.000 3.000 -PC3 C4 C18 H181 109.470 3.000 -PC3 C4 C18 H182 109.470 3.000 -PC3 C4 C18 C19 109.470 3.000 -PC3 H181 C18 H182 107.900 3.000 -PC3 H181 C18 C19 109.470 3.000 -PC3 H182 C18 C19 109.470 3.000 -PC3 C18 C19 H192 109.470 3.000 -PC3 C18 C19 H191 109.470 3.000 -PC3 C18 C19 C23 109.470 3.000 -PC3 H192 C19 H191 107.900 3.000 -PC3 H192 C19 C23 109.470 3.000 -PC3 H191 C19 C23 109.470 3.000 -PC3 C19 C23 O4 118.500 3.000 -PC3 C19 C23 O23 118.500 3.000 -PC3 O4 C23 O23 123.000 3.000 -PC3 C6A N6B C6C 108.000 3.000 -PC3 C6A N6B CO3 126.000 3.000 -PC3 C6C N6B CO3 126.000 3.000 -PC3 N6B C6C CB 108.000 3.000 -PC3 N6B C6C C4 108.000 3.000 -PC3 CB C6C C4 117.000 3.000 -PC3 C6C CB HB 120.000 3.000 -PC3 C6C CB C4A 120.000 3.000 -PC3 HB CB C4A 120.000 3.000 -PC3 CB C4A C3 117.000 3.000 -PC3 CB C4A N4B 108.000 3.000 -PC3 C3 C4A N4B 108.000 3.000 -PC3 C4A C3 C8 126.000 3.000 -PC3 C4A C3 C2 108.000 3.000 -PC3 C8 C3 C2 126.000 3.000 -PC3 C3 C8 H83 109.470 3.000 -PC3 C3 C8 H82 109.470 3.000 -PC3 C3 C8 H81 109.470 3.000 -PC3 H83 C8 H82 109.470 3.000 -PC3 H83 C8 H81 109.470 3.000 -PC3 H82 C8 H81 109.470 3.000 -PC3 C3 C2 C12 126.000 3.000 -PC3 C3 C2 C4C 108.000 3.000 -PC3 C12 C2 C4C 126.000 3.000 -PC3 C2 C12 H121 109.470 3.000 -PC3 C2 C12 H122 109.470 3.000 -PC3 C2 C12 CX5 109.470 3.000 -PC3 H121 C12 H122 107.900 3.000 -PC3 H121 C12 CX5 109.470 3.000 -PC3 H122 C12 CX5 109.470 3.000 -PC3 C12 CX5 H221 109.470 3.000 -PC3 C12 CX5 H222 109.470 3.000 -PC3 C12 CX5 C22 109.470 3.000 -PC3 H221 CX5 H222 107.900 3.000 -PC3 H221 CX5 C22 109.470 3.000 -PC3 H222 CX5 C22 109.470 3.000 -PC3 CX5 C22 O3 118.500 3.000 -PC3 CX5 C22 O22 118.500 3.000 -PC3 O3 C22 O22 123.000 3.000 +PC3 CO3 N2B C2A 127.3755 5.0 +PC3 CO3 N2B C2C 127.3755 5.0 +PC3 CO3 N4B C4C 127.3755 5.0 +PC3 CO3 N4B C4A 127.3755 5.0 +PC3 CO3 N6B C6C 127.3755 5.0 +PC3 CO3 N6B C6A 127.3755 5.0 +PC3 CO3 N8B C8C 127.3755 5.0 +PC3 CO3 N8B C8A 127.3755 5.0 +PC3 C1 C C2C 108.632 3.00 +PC3 C1 C C14 125.990 1.50 +PC3 C2C C C14 125.377 3.00 +PC3 C C1 C2A 108.632 3.00 +PC3 C C1 C9 124.744 3.00 +PC3 C2A C1 C9 126.624 1.50 +PC3 C1 C2A N2B 108.743 1.50 +PC3 C1 C2A CA 128.506 3.00 +PC3 N2B C2A CA 122.751 3.00 +PC3 C2A N2B C2C 105.249 3.00 +PC3 C C2C N2B 108.743 1.50 +PC3 C C2C CD 128.506 3.00 +PC3 N2B C2C CD 122.751 3.00 +PC3 C2A CA C4C 124.237 3.00 +PC3 C2A CA HA 117.882 3.00 +PC3 C4C CA HA 117.882 3.00 +PC3 CA C4C C2 128.506 3.00 +PC3 CA C4C N4B 122.751 3.00 +PC3 C2 C4C N4B 108.743 1.50 +PC3 C4C C2 C3 108.632 3.00 +PC3 C4C C2 C12 125.377 3.00 +PC3 C3 C2 C12 125.990 1.50 +PC3 C2 C3 C4A 108.632 3.00 +PC3 C2 C3 C8 124.744 3.00 +PC3 C4A C3 C8 126.624 1.50 +PC3 C3 C4A N4B 108.743 1.50 +PC3 C3 C4A CB 128.506 3.00 +PC3 N4B C4A CB 122.751 3.00 +PC3 C4C N4B C4A 105.249 3.00 +PC3 C4A CB C6C 124.237 3.00 +PC3 C4A CB HB 117.882 3.00 +PC3 C6C CB HB 117.882 3.00 +PC3 CB C6C C4 128.506 3.00 +PC3 CB C6C N6B 122.751 3.00 +PC3 C4 C6C N6B 108.743 1.50 +PC3 C6C C4 C5 108.632 3.00 +PC3 C6C C4 C18 125.377 3.00 +PC3 C5 C4 C18 125.990 1.50 +PC3 C4 C5 C6A 108.632 3.00 +PC3 C4 C5 C11 124.744 3.00 +PC3 C6A C5 C11 126.624 1.50 +PC3 C5 C6A N6B 108.743 1.50 +PC3 C5 C6A CC 128.506 3.00 +PC3 N6B C6A CC 122.751 3.00 +PC3 C6C N6B C6A 105.249 3.00 +PC3 C6A CC C8C 124.237 3.00 +PC3 C6A CC HC 117.882 3.00 +PC3 C8C CC HC 117.882 3.00 +PC3 CC C8C C6 128.506 3.00 +PC3 CC C8C N8B 122.751 3.00 +PC3 C6 C8C N8B 108.743 1.50 +PC3 C8C C6 C7 108.632 3.00 +PC3 C8C C6 C16 125.377 3.00 +PC3 C7 C6 C16 125.990 1.50 +PC3 C6 C7 C8A 108.632 3.00 +PC3 C6 C7 C10 124.744 3.00 +PC3 C8A C7 C10 126.624 1.50 +PC3 C7 C8A N8B 108.743 1.50 +PC3 C7 C8A CD 128.506 3.00 +PC3 N8B C8A CD 122.751 3.00 +PC3 C8C N8B C8A 105.249 3.00 +PC3 C2C CD C8A 124.237 3.00 +PC3 C2C CD HD 117.882 3.00 +PC3 C8A CD HD 117.882 3.00 +PC3 C3 C8 H81 109.572 1.50 +PC3 C3 C8 H82 109.572 1.50 +PC3 C3 C8 H83 109.572 1.50 +PC3 H81 C8 H82 109.322 1.87 +PC3 H81 C8 H83 109.322 1.87 +PC3 H82 C8 H83 109.322 1.87 +PC3 C1 C9 H91 109.572 1.50 +PC3 C1 C9 H92 109.572 1.50 +PC3 C1 C9 H93 109.572 1.50 +PC3 H91 C9 H92 109.322 1.87 +PC3 H91 C9 H93 109.322 1.87 +PC3 H92 C9 H93 109.322 1.87 +PC3 C7 C10 H101 109.572 1.50 +PC3 C7 C10 H102 109.572 1.50 +PC3 C7 C10 H103 109.572 1.50 +PC3 H101 C10 H102 109.322 1.87 +PC3 H101 C10 H103 109.322 1.87 +PC3 H102 C10 H103 109.322 1.87 +PC3 C5 C11 H111 109.572 1.50 +PC3 C5 C11 H112 109.572 1.50 +PC3 C5 C11 H113 109.572 1.50 +PC3 H111 C11 H112 109.322 1.87 +PC3 H111 C11 H113 109.322 1.87 +PC3 H112 C11 H113 109.322 1.87 +PC3 C2 C12 CX5 113.932 3.00 +PC3 C2 C12 H121 109.001 1.50 +PC3 C2 C12 H122 109.001 1.50 +PC3 CX5 C12 H121 108.631 1.50 +PC3 CX5 C12 H122 108.631 1.50 +PC3 H121 C12 H122 107.419 2.31 +PC3 C12 CX5 C22 114.716 3.00 +PC3 C12 CX5 H221 108.790 1.50 +PC3 C12 CX5 H222 108.790 1.50 +PC3 C22 CX5 H221 108.586 1.50 +PC3 C22 CX5 H222 108.586 1.50 +PC3 H221 CX5 H222 107.505 1.50 +PC3 C C14 C15 113.932 3.00 +PC3 C C14 H141 109.001 1.50 +PC3 C C14 H142 109.001 1.50 +PC3 C15 C14 H141 108.631 1.50 +PC3 C15 C14 H142 108.631 1.50 +PC3 H141 C14 H142 107.419 2.31 +PC3 C14 C15 C21 114.716 3.00 +PC3 C14 C15 H151 108.790 1.50 +PC3 C14 C15 H152 108.790 1.50 +PC3 C21 C15 H151 108.586 1.50 +PC3 C21 C15 H152 108.586 1.50 +PC3 H151 C15 H152 107.505 1.50 +PC3 C6 C16 C17 113.932 3.00 +PC3 C6 C16 H161 109.001 1.50 +PC3 C6 C16 H162 109.001 1.50 +PC3 C17 C16 H161 108.631 1.50 +PC3 C17 C16 H162 108.631 1.50 +PC3 H161 C16 H162 107.419 2.31 +PC3 C16 C17 C24 114.716 3.00 +PC3 C16 C17 H171 108.790 1.50 +PC3 C16 C17 H172 108.790 1.50 +PC3 C24 C17 H171 108.586 1.50 +PC3 C24 C17 H172 108.586 1.50 +PC3 H171 C17 H172 107.505 1.50 +PC3 C4 C18 C19 113.932 3.00 +PC3 C4 C18 H181 109.001 1.50 +PC3 C4 C18 H182 109.001 1.50 +PC3 C19 C18 H181 108.631 1.50 +PC3 C19 C18 H182 108.631 1.50 +PC3 H181 C18 H182 107.419 2.31 +PC3 C18 C19 C23 114.716 3.00 +PC3 C18 C19 H192 108.790 1.50 +PC3 C18 C19 H191 108.790 1.50 +PC3 C23 C19 H192 108.586 1.50 +PC3 C23 C19 H191 108.586 1.50 +PC3 H192 C19 H191 107.505 1.50 +PC3 C15 C21 O1 117.968 3.00 +PC3 C15 C21 O2 117.968 3.00 +PC3 O1 C21 O2 124.063 1.82 +PC3 CX5 C22 O3 117.968 3.00 +PC3 CX5 C22 O22 117.968 3.00 +PC3 O3 C22 O22 124.063 1.82 +PC3 C19 C23 O23 117.968 3.00 +PC3 C19 C23 O4 117.968 3.00 +PC3 O23 C23 O4 124.063 1.82 +PC3 C17 C24 O5 117.968 3.00 +PC3 C17 C24 O6 117.968 3.00 +PC3 O5 C24 O6 124.063 1.82 +PC3 N8B CO3 N2B 90.11 5.31 +PC3 N8B CO3 N4B 180.0 8.2 +PC3 N8B CO3 N6B 90.11 5.31 +PC3 N2B CO3 N4B 90.11 5.31 +PC3 N2B CO3 N6B 180.0 8.2 +PC3 N4B CO3 N6B 90.11 5.31 loop_ _chem_comp_tor.comp_id @@ -475,147 +562,174 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PC3 var_1 O6 C24 C17 C16 -87.303 20.000 3 -PC3 var_2 C24 C17 C16 C6 -58.206 20.000 3 -PC3 var_3 C17 C16 C6 C7 -97.508 20.000 2 -PC3 CONST_1 C16 C6 C7 C8A 150.000 0.000 0 -PC3 var_4 C6 C7 C10 H101 -149.207 20.000 1 -PC3 CONST_2 C6 C7 C8A N8B 0.000 0.000 0 -PC3 var_5 C7 C8A CD C2C 180.000 20.000 1 -PC3 var_6 C8A CD C2C C 180.000 20.000 1 -PC3 CONST_3 CD C2C N2B CO3 0.000 0.000 0 -PC3 CONST_4 CD C2C C C14 0.000 0.000 0 -PC3 CONST_5 C2C C C1 C2A 0.000 0.000 0 -PC3 var_7 C2C C C14 C15 -30.819 20.000 2 -PC3 var_8 C C14 C15 C21 -50.491 20.000 3 -PC3 var_9 C14 C15 C21 O1 -130.298 20.000 3 -PC3 CONST_6 C7 C8A N8B C8C 0.000 0.000 0 -PC3 var_10 C8A N8B CO3 N2B 0.000 20.000 1 -PC3 var_11 C2C N2B CO3 N8B 0.000 20.000 1 -PC3 var_12 C6A N6B CO3 N8B 0.000 20.000 1 -PC3 var_13 C4C N4B CO3 N2B 0.000 20.000 1 -PC3 CONST_7 CO3 N4B C4C CA 0.000 0.000 0 -PC3 CONST_8 N4B C4C C2 C3 0.000 0.000 0 -PC3 var_14 N4B C4C CA C2A 0.000 20.000 1 -PC3 var_15 C4C CA C2A C1 180.000 20.000 1 -PC3 CONST_9 CA C2A N2B C2C 180.000 0.000 0 -PC3 CONST_10 CA C2A C1 C9 0.000 0.000 0 -PC3 var_16 C2A C1 C9 H91 -147.080 20.000 1 -PC3 CONST_11 C8A N8B C8C CC 180.000 0.000 0 -PC3 CONST_12 N8B C8C C6 C16 -150.000 0.000 0 -PC3 var_17 N8B C8C CC C6A 0.000 20.000 1 -PC3 var_18 C8C CC C6A N6B 0.000 20.000 1 -PC3 CONST_13 CC C6A C5 C4 180.000 0.000 0 -PC3 var_19 C6A C5 C11 H111 83.799 20.000 1 -PC3 CONST_14 C6A C5 C4 C18 180.000 0.000 0 -PC3 var_20 C5 C4 C18 C19 -74.889 20.000 2 -PC3 var_21 C4 C18 C19 C23 -47.561 20.000 3 -PC3 var_22 C18 C19 C23 O23 -151.691 20.000 3 -PC3 CONST_15 CC C6A N6B C6C 180.000 0.000 0 -PC3 CONST_16 C6A N6B C6C CB 180.000 0.000 0 -PC3 CONST_17 N6B C6C C4 C5 0.000 0.000 0 -PC3 var_23 N6B C6C CB C4A 0.000 20.000 1 -PC3 var_24 C6C CB C4A C3 180.000 20.000 1 -PC3 CONST_18 CB C4A N4B CO3 0.000 0.000 0 -PC3 CONST_19 CB C4A C3 C2 180.000 0.000 0 -PC3 var_25 C4A C3 C8 H81 -148.403 20.000 1 -PC3 CONST_20 C4A C3 C2 C12 180.000 0.000 0 -PC3 var_26 C3 C2 C12 CX5 89.215 20.000 2 -PC3 var_27 C2 C12 CX5 C22 54.937 20.000 3 -PC3 var_28 C12 CX5 C22 O22 -80.475 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -PC3 chir_01 CO3 N8B N4B N2B cross2 +PC3 const_0 C14 C C1 C9 0.000 0.0 1 +PC3 sp2_sp3_1 C1 C C14 C15 -90.000 20.0 6 +PC3 const_1 C14 C C2C CD 0.000 0.0 1 +PC3 sp2_sp2_1 C4 C6C CB C4A 180.000 5.0 2 +PC3 const_2 C18 C4 C6C CB 0.000 0.0 1 +PC3 const_3 CB C6C N6B C6A 180.000 0.0 1 +PC3 const_4 C18 C4 C5 C11 0.000 0.0 1 +PC3 sp2_sp3_2 C6C C4 C18 C19 -90.000 20.0 6 +PC3 const_5 C11 C5 C6A CC 0.000 0.0 1 +PC3 sp2_sp3_3 C4 C5 C11 H111 150.000 20.0 6 +PC3 const_6 CC C6A N6B C6C 180.000 0.0 1 +PC3 sp2_sp2_2 C5 C6A CC C8C 180.000 5.0 2 +PC3 sp2_sp2_3 C6 C8C CC C6A 180.000 5.0 2 +PC3 const_7 C16 C6 C8C CC 0.000 0.0 1 +PC3 const_8 CC C8C N8B C8A 180.000 0.0 1 +PC3 const_9 C16 C6 C7 C10 0.000 0.0 1 +PC3 sp2_sp3_4 C8C C6 C16 C17 -90.000 20.0 6 +PC3 const_10 C9 C1 C2A CA 0.000 0.0 1 +PC3 sp2_sp3_5 C C1 C9 H91 150.000 20.0 6 +PC3 const_11 C10 C7 C8A CD 0.000 0.0 1 +PC3 sp2_sp3_6 C6 C7 C10 H101 150.000 20.0 6 +PC3 const_12 CD C8A N8B C8C 180.000 0.0 1 +PC3 sp2_sp2_4 C7 C8A CD C2C 180.000 5.0 2 +PC3 sp3_sp3_1 C2 C12 CX5 C22 180.000 10.0 3 +PC3 sp2_sp3_7 O3 C22 CX5 C12 120.000 20.0 6 +PC3 const_13 CA C2A N2B C2C 180.000 0.0 1 +PC3 sp2_sp2_5 C1 C2A CA C4C 180.000 5.0 2 +PC3 sp3_sp3_2 C C14 C15 C21 180.000 10.0 3 +PC3 sp2_sp3_8 O1 C21 C15 C14 120.000 20.0 6 +PC3 sp3_sp3_3 C6 C16 C17 C24 180.000 10.0 3 +PC3 sp2_sp3_9 O5 C24 C17 C16 120.000 20.0 6 +PC3 sp3_sp3_4 C4 C18 C19 C23 180.000 10.0 3 +PC3 sp2_sp3_10 O23 C23 C19 C18 120.000 20.0 6 +PC3 const_14 CD C2C N2B C2A 180.000 0.0 1 +PC3 sp2_sp2_6 C C2C CD C8A 180.000 5.0 2 +PC3 sp2_sp2_7 C2 C4C CA C2A 180.000 5.0 2 +PC3 const_15 CA C4C N4B C4A 180.000 0.0 1 +PC3 const_16 C12 C2 C4C CA 0.000 0.0 1 +PC3 sp2_sp3_11 C4C C2 C12 CX5 -90.000 20.0 6 +PC3 const_17 C12 C2 C3 C8 0.000 0.0 1 +PC3 sp2_sp3_12 C2 C3 C8 H81 150.000 20.0 6 +PC3 const_18 C8 C3 C4A CB 0.000 0.0 1 +PC3 const_19 CB C4A N4B C4C 180.000 0.0 1 +PC3 sp2_sp2_8 C3 C4A CB C6C 180.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -PC3 plan-1 C 0.020 -PC3 plan-1 C1 0.020 -PC3 plan-1 C2C 0.020 -PC3 plan-1 C14 0.020 -PC3 plan-1 C2A 0.020 -PC3 plan-1 N2B 0.020 -PC3 plan-1 C9 0.020 -PC3 plan-1 CA 0.020 -PC3 plan-1 CO3 0.020 -PC3 plan-1 CD 0.020 -PC3 plan-1 HA 0.020 -PC3 plan-1 HD 0.020 -PC3 plan-2 CA 0.020 -PC3 plan-2 C2A 0.020 -PC3 plan-2 C4C 0.020 -PC3 plan-2 HA 0.020 -PC3 plan-3 C4C 0.020 -PC3 plan-3 CA 0.020 -PC3 plan-3 C2 0.020 -PC3 plan-3 N4B 0.020 -PC3 plan-3 C3 0.020 -PC3 plan-3 C4A 0.020 -PC3 plan-3 C12 0.020 -PC3 plan-3 C8 0.020 -PC3 plan-3 CB 0.020 -PC3 plan-3 CO3 0.020 -PC3 plan-3 HA 0.020 -PC3 plan-3 HB 0.020 -PC3 plan-4 CB 0.020 -PC3 plan-4 C4A 0.020 -PC3 plan-4 C6C 0.020 -PC3 plan-4 HB 0.020 -PC3 plan-5 C6C 0.020 -PC3 plan-5 CB 0.020 -PC3 plan-5 C4 0.020 -PC3 plan-5 N6B 0.020 -PC3 plan-5 C5 0.020 -PC3 plan-5 C6A 0.020 -PC3 plan-5 C18 0.020 -PC3 plan-5 C11 0.020 -PC3 plan-5 CC 0.020 -PC3 plan-5 CO3 0.020 -PC3 plan-5 HB 0.020 -PC3 plan-5 HC 0.020 -PC3 plan-6 CC 0.020 -PC3 plan-6 C6A 0.020 -PC3 plan-6 C8C 0.020 -PC3 plan-6 HC 0.020 -PC3 plan-7 C8C 0.020 -PC3 plan-7 CC 0.020 -PC3 plan-7 C6 0.020 -PC3 plan-7 N8B 0.020 -PC3 plan-7 C7 0.020 -PC3 plan-7 C8A 0.020 -PC3 plan-7 C16 0.020 -PC3 plan-7 C10 0.020 -PC3 plan-7 CD 0.020 -PC3 plan-7 CO3 0.020 -PC3 plan-7 HC 0.020 -PC3 plan-7 HD 0.020 -PC3 plan-8 CD 0.020 -PC3 plan-8 C2C 0.020 -PC3 plan-8 C8A 0.020 -PC3 plan-8 HD 0.020 -PC3 plan-9 C21 0.020 -PC3 plan-9 C15 0.020 -PC3 plan-9 O1 0.020 -PC3 plan-9 O2 0.020 +PC3 plan-13 CO3 0.060 +PC3 plan-13 N2B 0.060 +PC3 plan-13 C2A 0.060 +PC3 plan-13 C2C 0.060 +PC3 plan-14 CO3 0.060 +PC3 plan-14 N4B 0.060 +PC3 plan-14 C4C 0.060 +PC3 plan-14 C4A 0.060 +PC3 plan-15 CO3 0.060 +PC3 plan-15 N6B 0.060 +PC3 plan-15 C6C 0.060 +PC3 plan-15 C6A 0.060 +PC3 plan-16 CO3 0.060 +PC3 plan-16 N8B 0.060 +PC3 plan-16 C8C 0.060 +PC3 plan-16 C8A 0.060 +PC3 plan-1 C 0.020 +PC3 plan-1 C1 0.020 +PC3 plan-1 C14 0.020 +PC3 plan-1 C2A 0.020 +PC3 plan-1 C2C 0.020 +PC3 plan-1 C9 0.020 +PC3 plan-1 CA 0.020 +PC3 plan-1 CD 0.020 +PC3 plan-1 N2B 0.020 +PC3 plan-2 C12 0.020 +PC3 plan-2 C2 0.020 +PC3 plan-2 C3 0.020 +PC3 plan-2 C4A 0.020 +PC3 plan-2 C4C 0.020 +PC3 plan-2 C8 0.020 +PC3 plan-2 CA 0.020 +PC3 plan-2 CB 0.020 +PC3 plan-2 N4B 0.020 +PC3 plan-3 C11 0.020 +PC3 plan-3 C18 0.020 +PC3 plan-3 C4 0.020 +PC3 plan-3 C5 0.020 +PC3 plan-3 C6A 0.020 +PC3 plan-3 C6C 0.020 +PC3 plan-3 CB 0.020 +PC3 plan-3 CC 0.020 +PC3 plan-3 N6B 0.020 +PC3 plan-4 C10 0.020 +PC3 plan-4 C16 0.020 +PC3 plan-4 C6 0.020 +PC3 plan-4 C7 0.020 +PC3 plan-4 C8A 0.020 +PC3 plan-4 C8C 0.020 +PC3 plan-4 CC 0.020 +PC3 plan-4 CD 0.020 +PC3 plan-4 N8B 0.020 +PC3 plan-5 C2A 0.020 +PC3 plan-5 C4C 0.020 +PC3 plan-5 CA 0.020 +PC3 plan-5 HA 0.020 +PC3 plan-6 C4A 0.020 +PC3 plan-6 C6C 0.020 +PC3 plan-6 CB 0.020 +PC3 plan-6 HB 0.020 +PC3 plan-7 C6A 0.020 +PC3 plan-7 C8C 0.020 +PC3 plan-7 CC 0.020 +PC3 plan-7 HC 0.020 +PC3 plan-8 C2C 0.020 +PC3 plan-8 C8A 0.020 +PC3 plan-8 CD 0.020 +PC3 plan-8 HD 0.020 +PC3 plan-9 C15 0.020 +PC3 plan-9 C21 0.020 +PC3 plan-9 O1 0.020 +PC3 plan-9 O2 0.020 PC3 plan-10 C22 0.020 PC3 plan-10 CX5 0.020 -PC3 plan-10 O3 0.020 PC3 plan-10 O22 0.020 -PC3 plan-11 C23 0.020 +PC3 plan-10 O3 0.020 PC3 plan-11 C19 0.020 +PC3 plan-11 C23 0.020 PC3 plan-11 O23 0.020 -PC3 plan-11 O4 0.020 -PC3 plan-12 C24 0.020 +PC3 plan-11 O4 0.020 PC3 plan-12 C17 0.020 -PC3 plan-12 O5 0.020 -PC3 plan-12 O6 0.020 +PC3 plan-12 C24 0.020 +PC3 plan-12 O5 0.020 +PC3 plan-12 O6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PC3 ring-1 C YES +PC3 ring-1 C1 YES +PC3 ring-1 C2A YES +PC3 ring-1 N2B YES +PC3 ring-1 C2C YES +PC3 ring-2 C4C YES +PC3 ring-2 C2 YES +PC3 ring-2 C3 YES +PC3 ring-2 C4A YES +PC3 ring-2 N4B YES +PC3 ring-3 C6C YES +PC3 ring-3 C4 YES +PC3 ring-3 C5 YES +PC3 ring-3 C6A YES +PC3 ring-3 N6B YES +PC3 ring-4 C8C YES +PC3 ring-4 C6 YES +PC3 ring-4 C7 YES +PC3 ring-4 C8A YES +PC3 ring-4 N8B YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PC3 acedrg 311 'dictionary generator' +PC3 'acedrg_database' 12 'data source' +PC3 rdkit 2019.09.1 'Chemoinformatics tool' +PC3 servalcat 0.4.93 'optimization tool' +PC3 metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/PC4.cif b/p/PC4.cif index 8f955eca1..b984abaf4 100644 --- a/p/PC4.cif +++ b/p/PC4.cif @@ -7,35 +7,24 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PC4 PC4 'TETRACHLOROPLATINATE(II) ' NON-POLYMER 5 5 . +PC4 PC4 TETRACHLOROPLATINATE(II) NON-POLYMER 4 0 . data_comp_PC4 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PC4 CL4 CL CL 0.000 0.000 0.000 0.000 -PC4 PT PT PT -2.000 1.965 0.340 1.158 -PC4 CL1 CL CL 0.000 0.550 1.109 2.483 -PC4 CL2 CL CL 0.000 3.525 0.887 2.677 -PC4 CL3 CL CL 0.000 3.509 -0.051 -0.423 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -PC4 CL4 n/a PT START -PC4 PT CL4 CL3 . -PC4 CL1 PT . . -PC4 CL2 PT . . -PC4 CL3 PT . END +PC4 PT PT PT PT -2.00 42.318 47.444 24.375 +PC4 CL1 CL1 CL CL -1.00 40.230 46.825 25.146 +PC4 CL2 CL2 CL CL -1.00 42.484 48.999 26.075 +PC4 CL3 CL3 CL CL -1.00 44.399 48.074 23.595 +PC4 CL4 CL4 CL CL -1.00 42.158 45.878 22.684 loop_ _chem_comp_bond.comp_id @@ -46,10 +35,21 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PC4 CL1 PT single 2.425 0.020 2.425 0.020 -PC4 CL2 PT single 2.425 0.020 2.425 0.020 -PC4 CL3 PT single 2.425 0.020 2.425 0.020 -PC4 PT CL4 single 2.425 0.020 2.425 0.020 +PC4 PT CL1 SING 2.31 0.01 2.31 0.01 +PC4 PT CL2 SING 2.31 0.01 2.31 0.01 +PC4 PT CL3 SING 2.31 0.01 2.31 0.01 +PC4 PT CL4 SING 2.31 0.01 2.31 0.01 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PC4 acedrg 311 'dictionary generator' +PC4 'acedrg_database' 12 'data source' +PC4 rdkit 2019.09.1 'Chemoinformatics tool' +PC4 metalCoord 0.1.63 'metal coordination analysis' +PC4 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -58,19 +58,9 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PC4 CL4 PT CL1 90.000 3.000 -PC4 CL4 PT CL2 180.000 3.000 -PC4 CL4 PT CL3 90.000 3.000 -PC4 CL1 PT CL2 90.000 3.000 -PC4 CL1 PT CL3 180.000 3.000 -PC4 CL2 PT CL3 90.000 3.000 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -PC4 chir_01 PT CL4 CL2 CL1 cross2 +PC4 CL3 PT CL1 179.62 0.9 +PC4 CL3 PT CL2 90.0 0.71 +PC4 CL3 PT CL4 90.0 0.71 +PC4 CL1 PT CL2 90.0 0.71 +PC4 CL1 PT CL4 90.0 0.71 +PC4 CL2 PT CL4 179.62 0.9 diff --git a/p/PCD.cif b/p/PCD.cif index f99bad59a..ceb4ed312 100644 --- a/p/PCD.cif +++ b/p/PCD.cif @@ -7,90 +7,91 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PCD PCD '(MOLYBDOPTERIN-CYTOSINE DINUCLEOTIDE' NON-POLYMER 72 48 . +PCD PCD "(MOLYBDOPTERIN-CYTOSINE DINUCLEOTIDE-S,S)-DIOXO-AQUA-MOLYBDENUM(V)" NON-POLYMER 71 47 . data_comp_PCD loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PCD OM1 O O 0.000 0.000 0.000 0.000 -PCD MO MO MO 0.000 1.563 -0.610 0.048 -PCD "S8'" S S2 0.000 1.261 -2.711 -1.155 -PCD OM2 O O 0.000 1.633 -1.576 1.442 -PCD OR1 O O 0.000 3.072 0.870 0.908 -PCD HR12 H H 0.000 3.514 0.289 1.517 -PCD HR11 H H 0.000 3.191 1.688 1.377 -PCD "S7'" S S2 0.000 2.272 0.040 -2.060 -PCD "C7'" C C 0.000 1.795 -1.119 -3.316 -PCD "C8'" C C 0.000 1.253 -2.293 -2.894 -PCD "C6'" C CH1 0.000 1.934 -0.877 -4.810 -PCD "H6'" H H 0.000 2.914 -0.418 -5.003 -PCD "N5'" N NH1 0.000 0.880 0.157 -4.991 -PCD "H5'" H H 0.000 0.448 0.715 -4.269 -PCD C4A C CR6 0.000 0.605 0.200 -6.373 -PCD "C4'" C CR6 0.000 -0.192 1.221 -6.832 -PCD "O4'" O OH1 0.000 -0.786 2.238 -6.120 -PCD "H4'" H H 0.000 -1.289 2.806 -6.721 -PCD "N3'" N NRD6 0.000 -0.632 1.542 -8.073 -PCD "C2'" C CR6 0.000 -0.226 0.719 -9.079 -PCD "N2'" N NH2 0.000 -0.369 0.598 -10.417 -PCD "H2'1" H H 0.000 0.079 -0.163 -10.905 -PCD "H2'2" H H 0.000 -0.924 1.270 -10.927 -PCD "N1'" N NRD6 0.000 0.576 -0.370 -8.818 -PCD C4B C CR6 0.000 0.922 -0.548 -7.536 -PCD "N8'" N NH1 0.000 1.715 -1.555 -6.933 -PCD "H8'" H H 0.000 2.379 -1.945 -7.586 -PCD C7 C CH1 0.000 1.826 -2.173 -5.629 -PCD H7 H H 0.000 2.700 -2.832 -5.527 -PCD "O9'" O O2 0.000 0.602 -2.775 -5.208 -PCD "C9'" C CH1 0.000 0.653 -3.303 -3.885 -PCD "H9'" H H 0.000 1.267 -4.213 -3.885 -PCD C10 C CH2 0.000 -0.763 -3.670 -3.581 -PCD H102 H H 0.000 -1.311 -2.739 -3.420 -PCD H101 H H 0.000 -0.754 -4.251 -2.656 -PCD O3B O O2 0.000 -1.387 -4.414 -4.597 -PCD PB P P 0.000 -2.133 -5.753 -4.330 -PCD O1B O OP -0.500 -2.303 -6.056 -2.888 -PCD O2B O OP -0.500 -2.906 -5.988 -5.573 -PCD O3A O O2 0.000 -0.871 -6.653 -4.696 -PCD PA P P 0.000 -0.658 -8.176 -5.315 -PCD O1A O OP -0.500 -1.395 -9.186 -4.517 -PCD O2A O OP -0.500 0.759 -8.585 -5.160 -PCD "O5'" O O2 0.000 -1.010 -8.320 -6.869 -PCD "C5'" C CH2 0.000 -0.779 -7.093 -7.595 -PCD "H5'2" H H 0.000 0.266 -6.815 -7.743 -PCD "H5'1" H H 0.000 -1.341 -6.222 -7.251 -PCD C4D C CH1 0.000 -1.380 -7.604 -8.943 -PCD H4D H H 0.000 -1.357 -6.739 -9.621 -PCD "C3'" C CH1 0.000 -2.900 -8.000 -8.818 -PCD "H3'" H H 0.000 -3.435 -7.858 -7.869 -PCD "O3'" O OH1 0.000 -3.538 -7.735 -10.035 -PCD H3O1 H H 0.000 -3.883 -6.834 -10.020 -PCD C2D C CH1 0.000 -2.565 -9.430 -9.323 -PCD "H2'" H H 0.000 -2.345 -9.758 -8.297 -PCD "O2'" O OH1 0.000 -3.604 -10.393 -9.431 -PCD H2O1 H H 0.000 -4.431 -10.008 -9.113 -PCD O4D O O2 0.000 -0.578 -8.611 -9.577 -PCD "C1'" C CH1 0.000 -1.172 -9.885 -9.791 -PCD "H1'" H H 0.000 -1.247 -10.001 -10.881 -PCD N1 N NR6 0.000 -0.529 -11.092 -9.307 -PCD C6 C CR16 0.000 -0.047 -11.100 -8.053 -PCD H6 H H 0.000 -0.119 -10.223 -7.421 -PCD C5 C CR16 0.000 0.536 -12.249 -7.600 -PCD H5 H H 0.000 0.937 -12.279 -6.595 -PCD C4 C CR6 0.000 0.634 -13.465 -8.462 -PCD N4 N NH2 0.000 1.179 -14.582 -8.056 -PCD H41 H H 0.000 1.218 -15.361 -8.683 -PCD H42 H H 0.000 1.546 -14.636 -7.126 -PCD N3 N NRD6 0.000 0.114 -13.300 -9.690 -PCD C2 C CR6 0.000 -0.461 -12.166 -10.148 -PCD O2 O O 0.000 -0.886 -12.218 -11.313 +PCD MO MO MO MO 6.00 44.228 131.730 94.185 +PCD N1 N1 N NR6 0 55.347 123.366 96.076 +PCD C2 C2 C CR6 0 56.512 122.695 96.475 +PCD N3 N3 N NRD6 0 56.689 122.410 97.789 +PCD C4 C4 C CR6 0 55.769 122.756 98.699 +PCD C5 C5 C CR16 0 54.580 123.433 98.313 +PCD C6 C6 C CR16 0 54.413 123.712 97.012 +PCD O2 O2 O O 0 57.360 122.376 95.630 +PCD N4 N4 N NH2 0 56.001 122.448 99.971 +PCD "C1'" C1' C CH1 0 55.154 123.678 94.623 +PCD C2D C2D C CH1 0 54.257 122.676 93.884 +PCD "O2'" O2' O OH1 0 55.053 121.593 93.437 +PCD "C3'" C3' C CH1 0 53.649 123.543 92.765 +PCD C4D C4D C CH1 0 53.652 124.968 93.350 +PCD O4D O4D O O2 0 54.526 124.934 94.502 +PCD "O3'" O3' O OH1 0 54.415 123.475 91.566 +PCD "C5'" C5' C CH2 0 52.310 125.547 93.747 +PCD "O5'" O5' O O2 0 51.657 124.687 94.731 +PCD PA PA P P 0 50.581 125.343 95.720 +PCD O1A O1A O O 0 49.876 124.254 96.443 +PCD O2A O2A O OP -1 51.233 126.401 96.535 +PCD O3A O3A O O2 0 49.528 126.043 94.729 +PCD PB PB P P 0 48.530 125.491 93.606 +PCD O1B O1B O O 0 47.244 125.109 94.243 +PCD O2B O2B O OP -1 49.229 124.455 92.805 +PCD O3B O3B O O2 0 48.388 126.792 92.682 +PCD C10 C10 C CH2 0 47.412 127.848 92.881 +PCD "C9'" C9' C CH1 0 48.043 129.080 93.535 +PCD "C8'" C8' C CR6 0 47.052 130.227 93.656 +PCD "S8'" S8' S S1 -1 45.726 130.072 94.678 +PCD "C7'" C7' C CR6 0 47.212 131.379 92.966 +PCD "S7'" S7' S S1 -1 46.039 132.573 93.005 +PCD "C6'" C6' C CH1 0 48.473 131.684 92.157 +PCD C7 C7 C CH1 0 49.654 130.753 92.567 +PCD "O9'" O9' O O2 0 49.210 129.396 92.747 +PCD "N5'" N5' N NR16 0 48.210 131.632 90.718 +PCD C4A C4A C CR66 0 49.208 131.363 89.791 +PCD "N8'" N8' N NR16 0 50.715 130.748 91.569 +PCD C4B C4B C CR66 0 50.471 130.957 90.247 +PCD "N1'" N1' N NRD6 0 51.471 130.691 89.374 +PCD "C2'" C2' C CR6 0 51.222 130.876 88.062 +PCD "N2'" N2' N NH2 0 52.217 130.628 87.196 +PCD "N3'" N3' N NRD6 0 50.034 131.295 87.556 +PCD "C4'" C4' C CR6 0 49.026 131.549 88.401 +PCD "O4'" O4' O OH1 0 47.826 131.968 87.946 +PCD OR1 OR1 O OH2 0 43.200 132.992 93.821 +PCD OM2 OM2 O O -1 43.033 131.003 95.083 +PCD OM1 OM1 O O -1 43.771 130.865 92.842 +PCD H5 H5 H H 0 53.930 123.678 98.949 +PCD H6 H6 H H 0 53.635 124.156 96.735 +PCD H42 H42 H H 0 56.739 122.031 100.193 +PCD H41 H41 H H 0 55.421 122.658 100.595 +PCD "H1'" H1' H H 0 56.037 123.721 94.167 +PCD "H2'" H2' H H 0 53.548 122.353 94.483 +PCD H2O1 H2O1 H H 0 54.573 120.983 93.114 +PCD "H3'" H3' H H 0 52.725 123.230 92.583 +PCD H4D H4D H H 0 54.052 125.575 92.677 +PCD H3O1 H3O1 H H 0 54.001 123.831 90.925 +PCD "H5'2" H5'2 H H 0 51.736 125.629 92.943 +PCD "H5'1" H5'1 H H 0 52.445 126.453 94.126 +PCD H102 H102 H H 0 46.679 127.526 93.448 +PCD H101 H101 H H 0 47.028 128.111 92.017 +PCD "H9'" H9' H H 0 48.328 128.833 94.455 +PCD "H6'" H6' H H 0 48.754 132.608 92.381 +PCD H7 H7 H H 0 50.040 131.078 93.419 +PCD "H5'" H5' H H 0 47.405 131.776 90.422 +PCD "H8'" H8' H H 0 51.550 130.607 91.825 +PCD "H2'2" H2'2 H H 0 52.087 130.738 86.334 +PCD "H2'1" H2'1 H H 0 52.999 130.355 87.490 +PCD "H4'" H4' H H 0 47.815 132.052 87.091 +PCD HR11 HR11 H H 0 42.429 132.735 93.529 +PCD HR12 HR12 H H 0 43.531 133.528 93.233 loop_ _chem_comp_tree.comp_id @@ -98,171 +99,248 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -PCD OM1 n/a MO START -PCD MO OM1 "S7'" . -PCD "S8'" MO . . -PCD OM2 MO . . -PCD OR1 MO HR11 . -PCD HR12 OR1 . . -PCD HR11 OR1 . . -PCD "S7'" MO "C7'" . -PCD "C7'" "S7'" "C6'" . -PCD "C8'" "C7'" . . -PCD "C6'" "C7'" "N5'" . -PCD "H6'" "C6'" . . -PCD "N5'" "C6'" C4A . -PCD "H5'" "N5'" . . -PCD C4A "N5'" "C4'" . -PCD "C4'" C4A "N3'" . -PCD "O4'" "C4'" "H4'" . -PCD "H4'" "O4'" . . -PCD "N3'" "C4'" "C2'" . -PCD "C2'" "N3'" "N1'" . -PCD "N2'" "C2'" "H2'2" . -PCD "H2'1" "N2'" . . -PCD "H2'2" "N2'" . . -PCD "N1'" "C2'" C4B . -PCD C4B "N1'" "N8'" . -PCD "N8'" C4B C7 . -PCD "H8'" "N8'" . . -PCD C7 "N8'" "O9'" . -PCD H7 C7 . . -PCD "O9'" C7 "C9'" . -PCD "C9'" "O9'" C10 . -PCD "H9'" "C9'" . . -PCD C10 "C9'" O3B . -PCD H102 C10 . . -PCD H101 C10 . . -PCD O3B C10 PB . -PCD PB O3B O3A . -PCD O1B PB . . -PCD O2B PB . . -PCD O3A PB PA . -PCD PA O3A "O5'" . -PCD O1A PA . . -PCD O2A PA . . -PCD "O5'" PA "C5'" . -PCD "C5'" "O5'" C4D . -PCD "H5'2" "C5'" . . -PCD "H5'1" "C5'" . . -PCD C4D "C5'" O4D . -PCD H4D C4D . . -PCD "C3'" C4D C2D . -PCD "H3'" "C3'" . . -PCD "O3'" "C3'" H3O1 . -PCD H3O1 "O3'" . . -PCD C2D "C3'" "O2'" . -PCD "H2'" C2D . . -PCD "O2'" C2D H2O1 . -PCD H2O1 "O2'" . . -PCD O4D C4D "C1'" . -PCD "C1'" O4D N1 . -PCD "H1'" "C1'" . . -PCD N1 "C1'" C6 . -PCD C6 N1 C5 . -PCD H6 C6 . . -PCD C5 C6 C4 . -PCD H5 C5 . . -PCD C4 C5 N3 . -PCD N4 C4 H42 . -PCD H41 N4 . . -PCD H42 N4 . . -PCD N3 C4 C2 . -PCD C2 N3 O2 . -PCD O2 C2 . END -PCD N1 C2 . ADD -PCD "C1'" C2D . ADD -PCD "C9'" "C8'" . ADD -PCD "C8'" "S8'" . ADD -PCD "C6'" C7 . ADD -PCD C4A C4B . ADD +PCD OM1 n/a MO START +PCD MO OM1 "S7'" . +PCD "S8'" MO . . +PCD OM2 MO . . +PCD OR1 MO HR11 . +PCD HR12 OR1 . . +PCD HR11 OR1 . . +PCD "S7'" MO "C7'" . +PCD "C7'" "S7'" "C6'" . +PCD "C8'" "C7'" . . +PCD "C6'" "C7'" "N5'" . +PCD "H6'" "C6'" . . +PCD "N5'" "C6'" C4A . +PCD "H5'" "N5'" . . +PCD C4A "N5'" "C4'" . +PCD "C4'" C4A "N3'" . +PCD "O4'" "C4'" "H4'" . +PCD "H4'" "O4'" . . +PCD "N3'" "C4'" "C2'" . +PCD "C2'" "N3'" "N1'" . +PCD "N2'" "C2'" "H2'2" . +PCD "H2'1" "N2'" . . +PCD "H2'2" "N2'" . . +PCD "N1'" "C2'" C4B . +PCD C4B "N1'" "N8'" . +PCD "N8'" C4B C7 . +PCD "H8'" "N8'" . . +PCD C7 "N8'" "O9'" . +PCD H7 C7 . . +PCD "O9'" C7 "C9'" . +PCD "C9'" "O9'" C10 . +PCD "H9'" "C9'" . . +PCD C10 "C9'" O3B . +PCD H102 C10 . . +PCD H101 C10 . . +PCD O3B C10 PB . +PCD PB O3B O3A . +PCD O1B PB . . +PCD O2B PB . . +PCD O3A PB PA . +PCD PA O3A "O5'" . +PCD O1A PA . . +PCD O2A PA . . +PCD "O5'" PA "C5'" . +PCD "C5'" "O5'" C4D . +PCD "H5'2" "C5'" . . +PCD "H5'1" "C5'" . . +PCD C4D "C5'" O4D . +PCD H4D C4D . . +PCD "C3'" C4D C2D . +PCD "H3'" "C3'" . . +PCD "O3'" "C3'" H3O1 . +PCD H3O1 "O3'" . . +PCD C2D "C3'" "O2'" . +PCD "H2'" C2D . . +PCD "O2'" C2D H2O1 . +PCD H2O1 "O2'" . . +PCD O4D C4D "C1'" . +PCD "C1'" O4D N1 . +PCD "H1'" "C1'" . . +PCD N1 "C1'" C6 . +PCD C6 N1 C5 . +PCD H6 C6 . . +PCD C5 C6 C4 . +PCD H5 C5 . . +PCD C4 C5 N3 . +PCD N4 C4 H42 . +PCD H41 N4 . . +PCD H42 N4 . . +PCD N3 C4 C2 . +PCD C2 N3 O2 . +PCD O2 C2 . END +PCD N1 C2 . ADD +PCD "C1'" C2D . ADD +PCD "C9'" "C8'" . ADD +PCD "C8'" "S8'" . ADD +PCD "C6'" C7 . ADD +PCD C4A C4B . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PCD N1 N[6a](C[5]C[5]O[5]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,1|O<2>,2|C<4>,2|H<1>} +PCD C2 C[6a](N[6a]C[6a]C[5])(N[6a]C[6a])(O){1|C<3>,1|C<4>,1|N<3>,1|O<2>,2|H<1>} +PCD N3 N[6a](C[6a]C[6a]N)(C[6a]N[6a]O){1|C<3>,1|C<4>,1|H<1>} +PCD C4 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHH){1|H<1>,1|N<3>,1|O<1>} +PCD C5 C[6a](C[6a]N[6a]H)(C[6a]N[6a]N)(H){1|C<3>,1|C<4>} +PCD C6 C[6a](N[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,1|O<2>} +PCD O2 O(C[6a]N[6a]2) +PCD N4 N(C[6a]C[6a]N[6a])(H)2 +PCD "C1'" C[5](N[6a]C[6a]2)(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|N<2>,1|O<1>,1|O<2>,3|H<1>} +PCD C2D C[5](C[5]N[6a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +PCD "O2'" O(C[5]C[5]2H)(H) +PCD "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +PCD C4D C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +PCD O4D O[5](C[5]N[6a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +PCD "O3'" O(C[5]C[5]2H)(H) +PCD "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +PCD "O5'" O(CC[5]HH)(PO3) +PCD PA P(OC)(OP)(O)2 +PCD O1A O(PO3) +PCD O2A O(PO3) +PCD O3A O(PO3)2 +PCD PB P(OC)(OP)(O)2 +PCD O1B O(PO3) +PCD O2B O(PO3) +PCD O3B O(CC[6]HH)(PO3) +PCD C10 C(C[6]C[6]O[6]H)(OP)(H)2 +PCD "C9'" C[6](O[6]C[6,6])(C[6]C[6]S)(CHHO)(H){1|C<4>,1|H<1>,1|N<3>,1|S<1>} +PCD "C8'" C[6](C[6]C[6,6]S)(C[6]O[6]CH)(S){1|C<4>,1|H<1>,1|N<3>} +PCD "S8'" S(C[6]C[6]2) +PCD "C7'" C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]S)(S){1|C<3>,1|C<4>,1|N<3>,1|O<2>,3|H<1>} +PCD "S7'" S(C[6]C[6,6]C[6]) +PCD "C6'" C[6,6](C[6,6]N[6]O[6]H)(N[6]C[6,6a]H)(C[6]C[6]S)(H){1|C<4>,1|H<1>,1|S<1>,2|C<3>} +PCD C7 C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a]H)(O[6]C[6])(H){1|C<4>,1|N<2>,1|S<1>,2|C<3>,2|H<1>} +PCD "O9'" O[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]CH){1|N<3>,1|S<1>,2|C<3>,2|H<1>} +PCD "N5'" N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(H){1|C<3>,1|H<1>,1|N<3>,1|S<1>,2|N<2>,2|O<2>} +PCD C4A C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]O)(N[6]C[6,6]H){1|C<4>,2|C<3>,2|H<1>} +PCD "N8'" N[6](C[6,6a]C[6,6a]N[6a])(C[6,6]C[6,6]O[6]H)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>} +PCD C4B C[6,6a](C[6,6a]C[6a]N[6])(N[6]C[6,6]H)(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,2|H<1>,2|O<2>} +PCD "N1'" N[6a](C[6,6a]C[6,6a]N[6])(C[6a]N[6a]N){1|C<3>,1|C<4>,1|H<1>,1|N<3>} +PCD "C2'" C[6a](N[6a]C[6,6a])(N[6a]C[6a])(NHH){1|C<3>,1|N<3>,1|O<2>} +PCD "N2'" N(C[6a]N[6a]2)(H)2 +PCD "N3'" N[6a](C[6a]C[6,6a]O)(C[6a]N[6a]N){1|C<3>,1|N<3>} +PCD "C4'" C[6a](C[6,6a]C[6,6a]N[6])(N[6a]C[6a])(OH){1|C<4>,1|H<1>,1|N<2>,2|N<3>} +PCD "O4'" O(C[6a]C[6,6a]N[6a])(H) +PCD OR1 O(H)2 +PCD OM2 O +PCD OM1 O +PCD H5 H(C[6a]C[6a]2) +PCD H6 H(C[6a]C[6a]N[6a]) +PCD H42 H(NC[6a]H) +PCD H41 H(NC[6a]H) +PCD "H1'" H(C[5]N[6a]C[5]O[5]) +PCD "H2'" H(C[5]C[5]2O) +PCD H2O1 H(OC[5]) +PCD "H3'" H(C[5]C[5]2O) +PCD H4D H(C[5]C[5]O[5]C) +PCD H3O1 H(OC[5]) +PCD "H5'2" H(CC[5]HO) +PCD "H5'1" H(CC[5]HO) +PCD H102 H(CC[6]HO) +PCD H101 H(CC[6]HO) +PCD "H9'" H(C[6]C[6]O[6]C) +PCD "H6'" H(C[6,6]C[6,6]C[6]N[6]) +PCD H7 H(C[6,6]C[6,6]N[6]O[6]) +PCD "H5'" H(N[6]C[6,6a]C[6,6]) +PCD "H8'" H(N[6]C[6,6a]C[6,6]) +PCD "H2'2" H(NC[6a]H) +PCD "H2'1" H(NC[6a]H) +PCD "H4'" H(OC[6a]) +PCD HR11 H(OH) +PCD HR12 H(OH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PCD N1 C2 single 1.410 0.020 1.410 0.020 -PCD C6 N1 single 1.337 0.020 1.337 0.020 -PCD N1 "C1'" single 1.465 0.020 1.465 0.020 -PCD C2 N3 single 1.350 0.020 1.350 0.020 -PCD O2 C2 double 1.250 0.020 1.250 0.020 -PCD N3 C4 double 1.350 0.020 1.350 0.020 -PCD C4 C5 single 1.390 0.020 1.390 0.020 -PCD N4 C4 single 1.355 0.020 1.355 0.020 -PCD C5 C6 double 1.390 0.020 1.390 0.020 -PCD H5 C5 single 1.082 0.013 0.975 0.010 -PCD H6 C6 single 1.082 0.013 0.975 0.010 -PCD H42 N4 single 1.016 0.010 0.899 0.007 -PCD H41 N4 single 1.016 0.010 0.899 0.007 -PCD "C1'" C2D single 1.524 0.020 1.524 0.020 -PCD "C1'" O4D single 1.426 0.020 1.426 0.020 -PCD "H1'" "C1'" single 1.089 0.010 0.989 0.005 -PCD "O2'" C2D single 1.432 0.020 1.432 0.020 -PCD C2D "C3'" single 1.524 0.020 1.524 0.020 -PCD "H2'" C2D single 1.089 0.010 0.989 0.005 -PCD H2O1 "O2'" single 0.970 0.012 0.839 0.014 -PCD "C3'" C4D single 1.524 0.020 1.524 0.020 -PCD "O3'" "C3'" single 1.432 0.020 1.432 0.020 -PCD "H3'" "C3'" single 1.089 0.010 0.989 0.005 -PCD O4D C4D single 1.426 0.020 1.426 0.020 -PCD C4D "C5'" single 1.524 0.020 1.524 0.020 -PCD H4D C4D single 1.089 0.010 0.989 0.005 -PCD H3O1 "O3'" single 0.970 0.012 0.839 0.014 -PCD "C5'" "O5'" single 1.426 0.020 1.426 0.020 -PCD "H5'2" "C5'" single 1.089 0.010 0.989 0.005 -PCD "H5'1" "C5'" single 1.089 0.010 0.989 0.005 -PCD "O5'" PA single 1.610 0.020 1.610 0.020 -PCD O1A PA deloc 1.510 0.020 1.510 0.020 -PCD O2A PA deloc 1.510 0.020 1.510 0.020 -PCD PA O3A single 1.610 0.020 1.610 0.020 -PCD O3A PB single 1.610 0.020 1.610 0.020 -PCD O1B PB deloc 1.510 0.020 1.510 0.020 -PCD O2B PB deloc 1.510 0.020 1.510 0.020 -PCD PB O3B single 1.610 0.020 1.610 0.020 -PCD O3B C10 single 1.426 0.020 1.426 0.020 -PCD C10 "C9'" single 1.524 0.020 1.524 0.020 -PCD H102 C10 single 1.089 0.010 0.989 0.005 -PCD H101 C10 single 1.089 0.010 0.989 0.005 -PCD "C9'" "C8'" single 1.500 0.020 1.500 0.020 -PCD "C9'" "O9'" single 1.426 0.020 1.426 0.020 -PCD "H9'" "C9'" single 1.089 0.010 0.989 0.005 -PCD "C8'" "S8'" single 1.665 0.020 1.665 0.020 -PCD "C8'" "C7'" double 1.330 0.020 1.330 0.020 -PCD "S8'" MO single 2.325 0.020 2.325 0.020 -PCD "C7'" "S7'" single 1.665 0.020 1.665 0.020 -PCD "C6'" "C7'" single 1.500 0.020 1.500 0.020 -PCD "S7'" MO single 2.325 0.020 2.325 0.020 -PCD "C6'" C7 single 1.524 0.020 1.524 0.020 -PCD "N5'" "C6'" single 1.450 0.020 1.450 0.020 -PCD "H6'" "C6'" single 1.089 0.010 0.989 0.005 -PCD "O9'" C7 single 1.426 0.020 1.426 0.020 -PCD C7 "N8'" single 1.450 0.020 1.450 0.020 -PCD H7 C7 single 1.089 0.010 0.989 0.005 -PCD C4A "N5'" single 1.350 0.020 1.350 0.020 -PCD "H5'" "N5'" single 1.016 0.010 0.899 0.007 -PCD C4A C4B double 1.487 0.020 1.487 0.020 -PCD "C4'" C4A single 1.487 0.020 1.487 0.020 -PCD "N8'" C4B single 1.350 0.020 1.350 0.020 -PCD "H8'" "N8'" single 1.016 0.010 0.899 0.007 -PCD C4B "N1'" single 1.350 0.020 1.350 0.020 -PCD "N1'" "C2'" double 1.350 0.020 1.350 0.020 -PCD "N2'" "C2'" single 1.355 0.020 1.355 0.020 -PCD "C2'" "N3'" single 1.350 0.020 1.350 0.020 -PCD "H2'2" "N2'" single 1.016 0.010 0.899 0.007 -PCD "H2'1" "N2'" single 1.016 0.010 0.899 0.007 -PCD "N3'" "C4'" double 1.350 0.020 1.350 0.020 -PCD "O4'" "C4'" single 1.362 0.020 1.362 0.020 -PCD "H4'" "O4'" single 0.970 0.012 0.839 0.014 -PCD OR1 MO single 1.865 0.020 1.865 0.020 -PCD OM2 MO double 1.865 0.020 1.865 0.020 -PCD MO OM1 double 1.865 0.020 1.865 0.020 -PCD HR11 OR1 single 0.970 0.012 0.839 0.014 -PCD HR12 OR1 single 0.970 0.012 0.839 0.014 +PCD "S8'" MO SINGLE n 2.37 0.1 2.37 0.1 +PCD "S7'" MO SINGLE n 2.37 0.1 2.37 0.1 +PCD MO OR1 SINGLE n 1.66 0.02 1.66 0.02 +PCD MO OM2 SINGLE n 1.66 0.02 1.66 0.02 +PCD MO OM1 SINGLE n 1.66 0.02 1.66 0.02 +PCD N1 C2 SINGLE y 1.398 0.0100 1.398 0.0100 +PCD N1 C6 SINGLE y 1.361 0.0100 1.361 0.0100 +PCD N1 "C1'" SINGLE n 1.489 0.0100 1.489 0.0100 +PCD C2 N3 SINGLE y 1.355 0.0100 1.355 0.0100 +PCD C2 O2 DOUBLE n 1.238 0.0116 1.238 0.0116 +PCD N3 C4 DOUBLE y 1.341 0.0104 1.341 0.0104 +PCD C4 C5 SINGLE y 1.422 0.0101 1.422 0.0101 +PCD C4 N4 SINGLE n 1.326 0.0110 1.326 0.0110 +PCD C5 C6 DOUBLE y 1.342 0.0100 1.342 0.0100 +PCD "C1'" C2D SINGLE n 1.533 0.0100 1.533 0.0100 +PCD "C1'" O4D SINGLE n 1.408 0.0100 1.408 0.0100 +PCD C2D "O2'" SINGLE n 1.415 0.0100 1.415 0.0100 +PCD C2D "C3'" SINGLE n 1.534 0.0111 1.534 0.0111 +PCD "C3'" C4D SINGLE n 1.532 0.0100 1.532 0.0100 +PCD "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 +PCD C4D O4D SINGLE n 1.445 0.0100 1.445 0.0100 +PCD C4D "C5'" SINGLE n 1.509 0.0100 1.509 0.0100 +PCD "C5'" "O5'" SINGLE n 1.445 0.0200 1.445 0.0200 +PCD "O5'" PA SINGLE n 1.598 0.0100 1.598 0.0100 +PCD PA O1A DOUBLE n 1.485 0.0100 1.485 0.0100 +PCD PA O2A SINGLE n 1.485 0.0100 1.485 0.0100 +PCD PA O3A SINGLE n 1.600 0.0185 1.600 0.0185 +PCD O3A PB SINGLE n 1.600 0.0185 1.600 0.0185 +PCD PB O1B DOUBLE n 1.485 0.0100 1.485 0.0100 +PCD PB O2B SINGLE n 1.485 0.0100 1.485 0.0100 +PCD PB O3B SINGLE n 1.599 0.0103 1.599 0.0103 +PCD O3B C10 SINGLE n 1.442 0.0200 1.442 0.0200 +PCD C10 "C9'" SINGLE n 1.520 0.0171 1.520 0.0171 +PCD "C9'" "C8'" SINGLE n 1.513 0.0100 1.513 0.0100 +PCD "C9'" "O9'" SINGLE n 1.434 0.0121 1.434 0.0121 +PCD "C8'" "S8'" SINGLE n 1.672 0.0199 1.672 0.0199 +PCD "C8'" "C7'" DOUBLE n 1.324 0.0200 1.324 0.0200 +PCD "C7'" "S7'" SINGLE n 1.672 0.0199 1.672 0.0199 +PCD "C7'" "C6'" SINGLE n 1.508 0.0200 1.508 0.0200 +PCD "C6'" C7 SINGLE n 1.539 0.0166 1.539 0.0166 +PCD "C6'" "N5'" SINGLE n 1.458 0.0103 1.458 0.0103 +PCD C7 "O9'" SINGLE n 1.435 0.0100 1.435 0.0100 +PCD C7 "N8'" SINGLE n 1.443 0.0170 1.443 0.0170 +PCD "N5'" C4A SINGLE n 1.374 0.0200 1.374 0.0200 +PCD C4A C4B DOUBLE y 1.409 0.0193 1.409 0.0193 +PCD C4A "C4'" SINGLE y 1.414 0.0200 1.414 0.0200 +PCD "N8'" C4B SINGLE n 1.357 0.0100 1.357 0.0100 +PCD C4B "N1'" SINGLE y 1.355 0.0100 1.355 0.0100 +PCD "N1'" "C2'" DOUBLE y 1.347 0.0100 1.347 0.0100 +PCD "C2'" "N2'" SINGLE n 1.340 0.0121 1.340 0.0121 +PCD "C2'" "N3'" SINGLE y 1.347 0.0182 1.347 0.0182 +PCD "N3'" "C4'" DOUBLE y 1.332 0.0146 1.332 0.0146 +PCD "C4'" "O4'" SINGLE n 1.344 0.0200 1.344 0.0200 +PCD C5 H5 SINGLE n 1.085 0.0150 0.942 0.0165 +PCD C6 H6 SINGLE n 1.085 0.0150 0.938 0.0143 +PCD N4 H42 SINGLE n 1.013 0.0120 0.875 0.0200 +PCD N4 H41 SINGLE n 1.013 0.0120 0.875 0.0200 +PCD "C1'" "H1'" SINGLE n 1.092 0.0100 0.994 0.0122 +PCD C2D "H2'" SINGLE n 1.092 0.0100 0.983 0.0200 +PCD "O2'" H2O1 SINGLE n 0.972 0.0180 0.839 0.0200 +PCD "C3'" "H3'" SINGLE n 1.092 0.0100 0.991 0.0200 +PCD C4D H4D SINGLE n 1.092 0.0100 0.990 0.0200 +PCD "O3'" H3O1 SINGLE n 0.972 0.0180 0.839 0.0200 +PCD "C5'" "H5'2" SINGLE n 1.092 0.0100 0.991 0.0200 +PCD "C5'" "H5'1" SINGLE n 1.092 0.0100 0.991 0.0200 +PCD C10 H102 SINGLE n 1.092 0.0100 0.982 0.0167 +PCD C10 H101 SINGLE n 1.092 0.0100 0.982 0.0167 +PCD "C9'" "H9'" SINGLE n 1.092 0.0100 0.994 0.0111 +PCD "C6'" "H6'" SINGLE n 1.092 0.0100 0.991 0.0141 +PCD C7 H7 SINGLE n 1.092 0.0100 0.989 0.0184 +PCD "N5'" "H5'" SINGLE n 1.013 0.0120 0.870 0.0100 +PCD "N8'" "H8'" SINGLE n 1.013 0.0120 0.883 0.0200 +PCD "N2'" "H2'2" SINGLE n 1.013 0.0120 0.877 0.0200 +PCD "N2'" "H2'1" SINGLE n 1.013 0.0120 0.877 0.0200 +PCD "O4'" "H4'" SINGLE n 0.966 0.0059 0.857 0.0200 +PCD OR1 HR11 SINGLE n 0.972 0.0180 0.863 0.0200 +PCD OR1 HR12 SINGLE n 0.972 0.0180 0.863 0.0200 loop_ _chem_comp_angle.comp_id @@ -271,143 +349,143 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PCD OM1 MO "S8'" 90.000 3.000 -PCD OM1 MO OM2 90.000 3.000 -PCD OM1 MO OR1 90.000 3.000 -PCD OM1 MO "S7'" 90.000 3.000 -PCD "S8'" MO OM2 144.000 3.000 -PCD "S8'" MO OR1 144.000 3.000 -PCD OM2 MO OR1 72.000 3.000 -PCD "S8'" MO "S7'" 72.000 3.000 -PCD OM2 MO "S7'" 72.000 3.000 -PCD OR1 MO "S7'" 144.000 3.000 -PCD MO "S8'" "C8'" 106.184 3.000 -PCD MO OR1 HR12 120.000 3.000 -PCD MO OR1 HR11 120.000 3.000 -PCD HR12 OR1 HR11 120.000 3.000 -PCD MO "S7'" "C7'" 112.244 3.000 -PCD "S7'" "C7'" "C8'" 120.000 3.000 -PCD "S7'" "C7'" "C6'" 120.000 3.000 -PCD "C8'" "C7'" "C6'" 120.000 3.000 -PCD "C7'" "C8'" "C9'" 120.000 3.000 -PCD "C7'" "C8'" "S8'" 120.000 3.000 -PCD "C9'" "C8'" "S8'" 120.000 3.000 -PCD "C7'" "C6'" "H6'" 108.810 3.000 -PCD "C7'" "C6'" "N5'" 111.600 3.000 -PCD "C7'" "C6'" C7 109.470 3.000 -PCD "H6'" "C6'" "N5'" 108.550 3.000 -PCD "H6'" "C6'" C7 108.340 3.000 -PCD "N5'" "C6'" C7 110.000 3.000 -PCD "C6'" "N5'" "H5'" 118.500 3.000 -PCD "C6'" "N5'" C4A 120.000 3.000 -PCD "H5'" "N5'" C4A 120.000 3.000 -PCD "N5'" C4A "C4'" 120.000 3.000 -PCD "N5'" C4A C4B 120.000 3.000 -PCD "C4'" C4A C4B 120.000 3.000 -PCD C4A "C4'" "O4'" 120.000 3.000 -PCD C4A "C4'" "N3'" 120.000 3.000 -PCD "O4'" "C4'" "N3'" 120.000 3.000 -PCD "C4'" "O4'" "H4'" 109.470 3.000 -PCD "C4'" "N3'" "C2'" 120.000 3.000 -PCD "N3'" "C2'" "N2'" 120.000 3.000 -PCD "N3'" "C2'" "N1'" 120.000 3.000 -PCD "N2'" "C2'" "N1'" 120.000 3.000 -PCD "C2'" "N2'" "H2'1" 120.000 3.000 -PCD "C2'" "N2'" "H2'2" 120.000 3.000 -PCD "H2'1" "N2'" "H2'2" 120.000 3.000 -PCD "C2'" "N1'" C4B 120.000 3.000 -PCD "N1'" C4B "N8'" 120.000 3.000 -PCD "N1'" C4B C4A 120.000 3.000 -PCD "N8'" C4B C4A 120.000 3.000 -PCD C4B "N8'" "H8'" 120.000 3.000 -PCD C4B "N8'" C7 120.000 3.000 -PCD "H8'" "N8'" C7 118.500 3.000 -PCD "N8'" C7 H7 108.550 3.000 -PCD "N8'" C7 "O9'" 109.500 3.000 -PCD "N8'" C7 "C6'" 110.000 3.000 -PCD H7 C7 "O9'" 109.470 3.000 -PCD H7 C7 "C6'" 108.340 3.000 -PCD "O9'" C7 "C6'" 109.470 3.000 -PCD C7 "O9'" "C9'" 111.800 3.000 -PCD "O9'" "C9'" "H9'" 109.470 3.000 -PCD "O9'" "C9'" C10 109.470 3.000 -PCD "O9'" "C9'" "C8'" 109.470 3.000 -PCD "H9'" "C9'" C10 108.340 3.000 -PCD "H9'" "C9'" "C8'" 108.810 3.000 -PCD C10 "C9'" "C8'" 109.470 3.000 -PCD "C9'" C10 H102 109.470 3.000 -PCD "C9'" C10 H101 109.470 3.000 -PCD "C9'" C10 O3B 109.470 3.000 -PCD H102 C10 H101 107.900 3.000 -PCD H102 C10 O3B 109.470 3.000 -PCD H101 C10 O3B 109.470 3.000 -PCD C10 O3B PB 120.500 3.000 -PCD O3B PB O1B 108.200 3.000 -PCD O3B PB O2B 108.200 3.000 -PCD O3B PB O3A 102.600 3.000 -PCD O1B PB O2B 119.900 3.000 -PCD O1B PB O3A 108.200 3.000 -PCD O2B PB O3A 108.200 3.000 -PCD PB O3A PA 120.500 3.000 -PCD O3A PA O1A 108.200 3.000 -PCD O3A PA O2A 108.200 3.000 -PCD O3A PA "O5'" 102.600 3.000 -PCD O1A PA O2A 119.900 3.000 -PCD O1A PA "O5'" 108.200 3.000 -PCD O2A PA "O5'" 108.200 3.000 -PCD PA "O5'" "C5'" 120.500 3.000 -PCD "O5'" "C5'" "H5'2" 109.470 3.000 -PCD "O5'" "C5'" "H5'1" 109.470 3.000 -PCD "O5'" "C5'" C4D 109.470 3.000 -PCD "H5'2" "C5'" "H5'1" 107.900 3.000 -PCD "H5'2" "C5'" C4D 109.470 3.000 -PCD "H5'1" "C5'" C4D 109.470 3.000 -PCD "C5'" C4D H4D 108.340 3.000 -PCD "C5'" C4D "C3'" 111.000 3.000 -PCD "C5'" C4D O4D 109.470 3.000 -PCD H4D C4D "C3'" 108.340 3.000 -PCD H4D C4D O4D 109.470 3.000 -PCD "C3'" C4D O4D 109.470 3.000 -PCD C4D "C3'" "H3'" 108.340 3.000 -PCD C4D "C3'" "O3'" 109.470 3.000 -PCD C4D "C3'" C2D 111.000 3.000 -PCD "H3'" "C3'" "O3'" 109.470 3.000 -PCD "H3'" "C3'" C2D 108.340 3.000 -PCD "O3'" "C3'" C2D 109.470 3.000 -PCD "C3'" "O3'" H3O1 109.470 3.000 -PCD "C3'" C2D "H2'" 108.340 3.000 -PCD "C3'" C2D "O2'" 109.470 3.000 -PCD "C3'" C2D "C1'" 111.000 3.000 -PCD "H2'" C2D "O2'" 109.470 3.000 -PCD "H2'" C2D "C1'" 108.340 3.000 -PCD "O2'" C2D "C1'" 109.470 3.000 -PCD C2D "O2'" H2O1 109.470 3.000 -PCD C4D O4D "C1'" 111.800 3.000 -PCD O4D "C1'" "H1'" 109.470 3.000 -PCD O4D "C1'" N1 109.470 3.000 -PCD O4D "C1'" C2D 109.470 3.000 -PCD "H1'" "C1'" N1 109.470 3.000 -PCD "H1'" "C1'" C2D 108.340 3.000 -PCD N1 "C1'" C2D 109.470 3.000 -PCD "C1'" N1 C6 120.000 3.000 -PCD "C1'" N1 C2 120.000 3.000 -PCD C6 N1 C2 120.000 3.000 -PCD N1 C6 H6 120.000 3.000 -PCD N1 C6 C5 120.000 3.000 -PCD H6 C6 C5 120.000 3.000 -PCD C6 C5 H5 120.000 3.000 -PCD C6 C5 C4 120.000 3.000 -PCD H5 C5 C4 120.000 3.000 -PCD C5 C4 N4 120.000 3.000 -PCD C5 C4 N3 120.000 3.000 -PCD N4 C4 N3 120.000 3.000 -PCD C4 N4 H41 120.000 3.000 -PCD C4 N4 H42 120.000 3.000 -PCD H41 N4 H42 120.000 3.000 -PCD C4 N3 C2 120.000 3.000 -PCD N3 C2 O2 120.000 3.000 -PCD N3 C2 N1 120.000 3.000 -PCD O2 C2 N1 120.000 3.000 +PCD MO "S8'" "C8'" 109.47 5.0 +PCD MO "S7'" "C7'" 109.47 5.0 +PCD MO OR1 HR11 109.47 5.0 +PCD MO OR1 HR12 109.47 5.0 +PCD C2 N1 C6 120.608 1.50 +PCD C2 N1 "C1'" 118.289 3.00 +PCD C6 N1 "C1'" 121.103 2.33 +PCD N1 C2 N3 118.792 1.50 +PCD N1 C2 O2 118.915 2.14 +PCD N3 C2 O2 122.293 1.50 +PCD C2 N3 C4 120.397 1.50 +PCD N3 C4 C5 121.314 1.50 +PCD N3 C4 N4 117.915 1.50 +PCD C5 C4 N4 120.770 1.50 +PCD C4 C5 C6 117.770 1.50 +PCD C4 C5 H5 121.221 1.50 +PCD C6 C5 H5 121.009 1.50 +PCD N1 C6 C5 121.118 1.50 +PCD N1 C6 H6 118.411 1.84 +PCD C5 C6 H6 120.471 3.00 +PCD C4 N4 H42 119.693 3.00 +PCD C4 N4 H41 119.693 3.00 +PCD H42 N4 H41 120.613 3.00 +PCD N1 "C1'" C2D 113.288 2.34 +PCD N1 "C1'" O4D 108.138 1.50 +PCD N1 "C1'" "H1'" 109.374 1.50 +PCD C2D "C1'" O4D 106.541 2.94 +PCD C2D "C1'" "H1'" 109.838 3.00 +PCD O4D "C1'" "H1'" 109.439 1.50 +PCD "C1'" C2D "O2'" 109.825 3.00 +PCD "C1'" C2D "C3'" 101.479 1.50 +PCD "C1'" C2D "H2'" 110.219 1.50 +PCD "O2'" C2D "C3'" 113.012 3.00 +PCD "O2'" C2D "H2'" 110.739 1.98 +PCD "C3'" C2D "H2'" 110.640 2.20 +PCD C2D "O2'" H2O1 109.730 3.00 +PCD C2D "C3'" C4D 102.776 1.50 +PCD C2D "C3'" "O3'" 111.936 3.00 +PCD C2D "C3'" "H3'" 110.235 2.42 +PCD C4D "C3'" "O3'" 110.713 3.00 +PCD C4D "C3'" "H3'" 110.577 3.00 +PCD "O3'" "C3'" "H3'" 110.541 2.08 +PCD "C3'" C4D O4D 105.071 1.50 +PCD "C3'" C4D "C5'" 115.288 1.50 +PCD "C3'" C4D H4D 109.322 2.54 +PCD O4D C4D "C5'" 110.351 1.93 +PCD O4D C4D H4D 108.778 1.50 +PCD "C5'" C4D H4D 108.351 1.59 +PCD "C1'" O4D C4D 109.821 1.50 +PCD "C3'" "O3'" H3O1 109.389 3.00 +PCD C4D "C5'" "O5'" 109.454 1.61 +PCD C4D "C5'" "H5'2" 109.589 1.50 +PCD C4D "C5'" "H5'1" 109.589 1.50 +PCD "O5'" "C5'" "H5'2" 109.882 1.50 +PCD "O5'" "C5'" "H5'1" 109.882 1.50 +PCD "H5'2" "C5'" "H5'1" 108.471 1.50 +PCD "C5'" "O5'" PA 116.362 1.50 +PCD "O5'" PA O1A 109.340 2.31 +PCD "O5'" PA O2A 109.340 2.31 +PCD "O5'" PA O3A 100.137 3.00 +PCD O1A PA O2A 118.805 3.00 +PCD O1A PA O3A 109.053 3.00 +PCD O2A PA O3A 109.053 3.00 +PCD PA O3A PB 133.108 3.00 +PCD O3A PB O1B 109.053 3.00 +PCD O3A PB O2B 109.053 3.00 +PCD O3A PB O3B 100.192 3.00 +PCD O1B PB O2B 118.805 3.00 +PCD O1B PB O3B 108.008 3.00 +PCD O2B PB O3B 108.008 3.00 +PCD PB O3B C10 118.610 3.00 +PCD O3B C10 "C9'" 110.226 3.00 +PCD O3B C10 H102 110.257 1.50 +PCD O3B C10 H101 110.257 1.50 +PCD "C9'" C10 H102 109.325 1.50 +PCD "C9'" C10 H101 109.325 1.50 +PCD H102 C10 H101 108.245 1.50 +PCD C10 "C9'" "C8'" 109.982 3.00 +PCD C10 "C9'" "O9'" 107.470 3.00 +PCD C10 "C9'" "H9'" 107.605 3.00 +PCD "C8'" "C9'" "O9'" 110.824 3.00 +PCD "C8'" "C9'" "H9'" 106.671 3.00 +PCD "O9'" "C9'" "H9'" 108.723 2.29 +PCD "C9'" "C8'" "S8'" 118.907 3.00 +PCD "C9'" "C8'" "C7'" 120.739 1.50 +PCD "S8'" "C8'" "C7'" 120.354 3.00 +PCD "C8'" "C7'" "S7'" 120.385 3.00 +PCD "C8'" "C7'" "C6'" 120.677 1.50 +PCD "S7'" "C7'" "C6'" 118.938 3.00 +PCD "C7'" "C6'" C7 109.988 3.00 +PCD "C7'" "C6'" "N5'" 110.830 2.93 +PCD "C7'" "C6'" "H6'" 108.812 2.80 +PCD C7 "C6'" "N5'" 109.290 3.00 +PCD C7 "C6'" "H6'" 107.403 2.37 +PCD "N5'" "C6'" "H6'" 108.197 1.50 +PCD "C6'" C7 "O9'" 109.978 2.58 +PCD "C6'" C7 "N8'" 109.290 3.00 +PCD "C6'" C7 H7 109.192 1.50 +PCD "O9'" C7 "N8'" 110.427 3.00 +PCD "O9'" C7 H7 108.977 1.50 +PCD "N8'" C7 H7 108.160 1.50 +PCD "C9'" "O9'" C7 112.920 3.00 +PCD "C6'" "N5'" C4A 120.174 3.00 +PCD "C6'" "N5'" "H5'" 120.010 1.50 +PCD C4A "N5'" "H5'" 119.816 3.00 +PCD "N5'" C4A C4B 119.995 3.00 +PCD "N5'" C4A "C4'" 120.822 2.38 +PCD C4B C4A "C4'" 119.183 2.55 +PCD C7 "N8'" C4B 121.564 1.50 +PCD C7 "N8'" "H8'" 120.035 2.02 +PCD C4B "N8'" "H8'" 118.401 1.50 +PCD C4A C4B "N8'" 121.671 1.50 +PCD C4A C4B "N1'" 121.804 1.50 +PCD "N8'" C4B "N1'" 116.525 1.66 +PCD C4B "N1'" "C2'" 118.654 2.03 +PCD "N1'" "C2'" "N2'" 117.957 1.50 +PCD "N1'" "C2'" "N3'" 124.085 1.59 +PCD "N2'" "C2'" "N3'" 117.958 1.84 +PCD "C2'" "N2'" "H2'2" 119.741 1.93 +PCD "C2'" "N2'" "H2'1" 119.741 1.93 +PCD "H2'2" "N2'" "H2'1" 120.518 3.00 +PCD "C2'" "N3'" "C4'" 116.792 1.65 +PCD C4A "C4'" "N3'" 119.483 1.50 +PCD C4A "C4'" "O4'" 120.596 3.00 +PCD "N3'" "C4'" "O4'" 119.921 3.00 +PCD "C4'" "O4'" "H4'" 110.117 3.00 +PCD HR11 OR1 HR12 107.391 3.00 +PCD "S8'" MO "S7'" 90.0 5.0 +PCD "S8'" MO OR1 180.0 5.0 +PCD "S8'" MO OM2 90.0 5.0 +PCD "S8'" MO OM1 90.0 5.0 +PCD "S7'" MO OR1 90.0 5.0 +PCD "S7'" MO OM2 180.0 5.0 +PCD "S7'" MO OM1 90.0 5.0 +PCD OR1 MO OM2 90.0 5.0 +PCD OR1 MO OM1 90.0 5.0 +PCD OM2 MO OM1 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -419,52 +497,47 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PCD var_1 "C8'" "S8'" MO "S7'" 0.000 20.000 1 -PCD var_2 HR12 OR1 MO "S8'" 0.000 20.000 1 -PCD var_3 "C7'" "S7'" MO "S8'" 0.000 20.000 1 -PCD var_4 MO "S7'" "C7'" "C6'" 180.000 20.000 1 -PCD var_5 "S7'" "C7'" "C8'" "C9'" 180.000 20.000 1 -PCD var_6 "C7'" "C8'" "S8'" MO 30.000 20.000 1 -PCD var_7 "S7'" "C7'" "C6'" "N5'" -60.000 20.000 3 -PCD var_8 "C7'" "C6'" C7 "N8'" 180.000 20.000 3 -PCD var_9 "C7'" "C6'" "N5'" C4A -150.000 20.000 3 -PCD var_10 "C6'" "N5'" C4A "C4'" 180.000 20.000 1 -PCD CONST_1 "N5'" C4A C4B "N1'" 180.000 0.000 0 -PCD CONST_2 "N5'" C4A "C4'" "N3'" 180.000 0.000 0 -PCD var_11 C4A "C4'" "O4'" "H4'" -179.986 20.000 1 -PCD CONST_3 C4A "C4'" "N3'" "C2'" 0.000 0.000 0 -PCD CONST_4 "C4'" "N3'" "C2'" "N1'" 0.000 0.000 0 -PCD CONST_5 "N3'" "C2'" "N2'" "H2'2" 0.140 0.000 0 -PCD CONST_6 "N3'" "C2'" "N1'" C4B 0.000 0.000 0 -PCD CONST_7 "C2'" "N1'" C4B "N8'" 180.000 0.000 0 -PCD var_12 "N1'" C4B "N8'" C7 -150.000 20.000 1 -PCD var_13 C4B "N8'" C7 "O9'" 60.000 20.000 3 -PCD var_14 "N8'" C7 "O9'" "C9'" 180.000 20.000 1 -PCD var_15 C7 "O9'" "C9'" C10 180.000 20.000 1 -PCD var_16 "O9'" "C9'" "C8'" "C7'" 0.000 20.000 3 -PCD var_17 "O9'" "C9'" C10 O3B 48.242 20.000 3 -PCD var_18 "C9'" C10 O3B PB 128.849 20.000 1 -PCD var_19 C10 O3B PB O3A -95.295 20.000 1 -PCD var_20 O3B PB O3A PA -151.094 20.000 1 -PCD var_21 PB O3A PA "O5'" 72.379 20.000 1 -PCD var_22 O3A PA "O5'" "C5'" 29.965 20.000 1 -PCD var_23 PA "O5'" "C5'" C4D -173.842 20.000 1 -PCD var_24 "O5'" "C5'" C4D O4D -69.345 20.000 3 -PCD var_25 "C5'" C4D "C3'" C2D -120.000 20.000 3 -PCD var_26 C4D "C3'" "O3'" H3O1 -90.383 20.000 1 -PCD var_27 C4D "C3'" C2D "O2'" 180.000 20.000 3 -PCD var_28 "C3'" C2D "O2'" H2O1 -2.810 20.000 1 -PCD var_29 "C5'" C4D O4D "C1'" 120.000 20.000 1 -PCD var_30 C4D O4D "C1'" N1 -120.000 20.000 1 -PCD var_31 O4D "C1'" C2D "C3'" 0.000 20.000 3 -PCD var_32 O4D "C1'" N1 C6 45.884 20.000 1 -PCD CONST_8 "C1'" N1 C2 N3 180.000 0.000 0 -PCD CONST_9 "C1'" N1 C6 C5 180.000 0.000 0 -PCD CONST_10 N1 C6 C5 C4 0.000 0.000 0 -PCD CONST_11 C6 C5 C4 N3 0.000 0.000 0 -PCD CONST_12 C5 C4 N4 H42 0.295 0.000 0 -PCD CONST_13 C5 C4 N3 C2 0.000 0.000 0 -PCD CONST_14 C4 N3 C2 O2 180.000 0.000 0 +PCD const_0 O2 C2 N1 C6 180.000 0.0 1 +PCD const_1 C5 C6 N1 C2 0.000 0.0 1 +PCD sp2_sp3_1 C2 N1 "C1'" C2D 150.000 20.0 6 +PCD sp3_sp3_1 "O3'" "C3'" C4D "C5'" 60.000 10.0 3 +PCD sp3_sp3_2 C2D "C3'" "O3'" H3O1 180.000 10.0 3 +PCD sp3_sp3_3 "C5'" C4D O4D "C1'" 180.000 10.0 3 +PCD sp3_sp3_4 "C3'" C4D "C5'" "O5'" 180.000 10.0 3 +PCD sp3_sp3_5 C4D "C5'" "O5'" PA 180.000 10.0 3 +PCD sp3_sp3_6 "C5'" "O5'" PA O1A 60.000 10.0 3 +PCD sp3_sp3_7 PB O3A PA "O5'" -60.000 10.0 3 +PCD const_2 O2 C2 N3 C4 180.000 0.0 1 +PCD sp3_sp3_8 PA O3A PB O1B 60.000 10.0 3 +PCD sp3_sp3_9 C10 O3B PB O3A 180.000 10.0 3 +PCD sp3_sp3_10 "C9'" C10 O3B PB 180.000 10.0 3 +PCD sp3_sp3_11 O3B C10 "C9'" "C8'" 180.000 10.0 3 +PCD sp2_sp3_2 "S8'" "C8'" "C9'" C10 -60.000 20.0 6 +PCD sp3_sp3_12 C10 "C9'" "O9'" C7 60.000 10.0 3 +PCD sp2_sp2_1 "S7'" "C7'" "C8'" "S8'" 0.000 5.0 1 +PCD sp2_sp3_3 "S7'" "C7'" "C6'" C7 180.000 20.0 6 +PCD const_3 N4 C4 N3 C2 180.000 0.0 1 +PCD sp3_sp3_13 "C7'" "C6'" C7 "O9'" 60.000 10.0 3 +PCD sp2_sp3_4 C4A "N5'" "C6'" "C7'" 120.000 20.0 6 +PCD sp3_sp3_14 "C6'" C7 "O9'" "C9'" 60.000 10.0 3 +PCD sp2_sp3_5 C4B "N8'" C7 "C6'" 0.000 20.0 6 +PCD sp2_sp2_2 C4B C4A "N5'" "C6'" 0.000 5.0 1 +PCD const_4 "N5'" C4A C4B "N8'" 0.000 0.0 1 +PCD const_5 "O4'" "C4'" C4A "N5'" 0.000 0.0 1 +PCD sp2_sp2_3 C4A C4B "N8'" C7 0.000 5.0 1 +PCD const_6 C4A C4B "N1'" "C2'" 0.000 0.0 1 +PCD const_7 "N2'" "C2'" "N1'" C4B 180.000 0.0 1 +PCD sp2_sp2_4 "N1'" "C2'" "N2'" "H2'2" 180.000 5.0 2 +PCD const_8 "N2'" "C2'" "N3'" "C4'" 180.000 0.0 1 +PCD const_9 N4 C4 C5 C6 180.000 0.0 1 +PCD sp2_sp2_5 N3 C4 N4 H42 0.000 5.0 2 +PCD const_10 "O4'" "C4'" "N3'" "C2'" 180.000 0.0 1 +PCD sp2_sp2_6 C4A "C4'" "O4'" "H4'" 180.000 5.0 2 +PCD const_11 C4 C5 C6 N1 0.000 0.0 1 +PCD sp3_sp3_15 N1 "C1'" O4D C4D 60.000 10.0 3 +PCD sp3_sp3_16 N1 "C1'" C2D "O2'" 60.000 10.0 3 +PCD sp3_sp3_17 "C1'" C2D "O2'" H2O1 180.000 10.0 3 +PCD sp3_sp3_18 "O2'" C2D "C3'" "O3'" -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -474,73 +547,109 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -PCD chir_01 "C1'" N1 C2D O4D negativ . . . . . -PCD chir_02 C2D "C1'" "O2'" "C3'" positiv . . . . . -PCD chir_03 "C3'" C2D C4D "O3'" negativ . . . . . -PCD chir_04 C4D "C3'" O4D "C5'" positiv . . . . . -PCD chir_05 "C9'" C10 "C8'" "O9'" positiv . . . . . -PCD chir_06 "C6'" "C7'" C7 "N5'" negativ . . . . . -PCD chir_07 C7 "C6'" "O9'" "N8'" negativ . . . . . -PCD chir_08 MO . . "S8'" cross5 "S7'" OM2 OR1 . . +PCD chir_1 "C1'" O4D N1 C2D negative +PCD chir_2 C2D "O2'" "C1'" "C3'" negative +PCD chir_3 "C3'" "O3'" C4D C2D positive +PCD chir_4 C4D O4D "C3'" "C5'" negative +PCD chir_5 PA O3A "O5'" O2A both +PCD chir_6 PB O3A O3B O2B both +PCD chir_7 "C9'" "O9'" "C8'" C10 negative +PCD chir_8 "C6'" "N5'" "C7'" C7 negative +PCD chir_9 C7 "O9'" "N8'" "C6'" negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -PCD plan-1 N1 0.020 -PCD plan-1 C2 0.020 -PCD plan-1 C6 0.020 -PCD plan-1 "C1'" 0.020 -PCD plan-1 N3 0.020 -PCD plan-1 C4 0.020 -PCD plan-1 C5 0.020 -PCD plan-1 O2 0.020 -PCD plan-1 N4 0.020 -PCD plan-1 H5 0.020 -PCD plan-1 H6 0.020 -PCD plan-1 H41 0.020 -PCD plan-1 H42 0.020 -PCD plan-2 N4 0.020 -PCD plan-2 C4 0.020 -PCD plan-2 H42 0.020 -PCD plan-2 H41 0.020 -PCD plan-3 "C8'" 0.020 -PCD plan-3 "C9'" 0.020 -PCD plan-3 "S8'" 0.020 -PCD plan-3 "C7'" 0.020 -PCD plan-4 "C7'" 0.020 -PCD plan-4 "C8'" 0.020 -PCD plan-4 "S7'" 0.020 -PCD plan-4 "C6'" 0.020 -PCD plan-5 "N5'" 0.020 -PCD plan-5 "C6'" 0.020 -PCD plan-5 C4A 0.020 -PCD plan-5 "H5'" 0.020 -PCD plan-6 C4A 0.020 -PCD plan-6 "N5'" 0.020 -PCD plan-6 C4B 0.020 -PCD plan-6 "C4'" 0.020 -PCD plan-6 "N1'" 0.020 -PCD plan-6 "C2'" 0.020 -PCD plan-6 "N3'" 0.020 -PCD plan-6 "N8'" 0.020 -PCD plan-6 "N2'" 0.020 -PCD plan-6 "O4'" 0.020 -PCD plan-6 "H5'" 0.020 -PCD plan-6 "H8'" 0.020 -PCD plan-6 "H2'1" 0.020 -PCD plan-6 "H2'2" 0.020 -PCD plan-7 "N8'" 0.020 -PCD plan-7 C7 0.020 -PCD plan-7 C4B 0.020 -PCD plan-7 "H8'" 0.020 -PCD plan-8 "N2'" 0.020 -PCD plan-8 "C2'" 0.020 -PCD plan-8 "H2'2" 0.020 +PCD plan-1 "C1'" 0.020 +PCD plan-1 C2 0.020 +PCD plan-1 C4 0.020 +PCD plan-1 C5 0.020 +PCD plan-1 C6 0.020 +PCD plan-1 H5 0.020 +PCD plan-1 H6 0.020 +PCD plan-1 N1 0.020 +PCD plan-1 N3 0.020 +PCD plan-1 N4 0.020 +PCD plan-1 O2 0.020 +PCD plan-2 "C2'" 0.020 +PCD plan-2 "C4'" 0.020 +PCD plan-2 C4A 0.020 +PCD plan-2 C4B 0.020 +PCD plan-2 "N1'" 0.020 +PCD plan-2 "N2'" 0.020 +PCD plan-2 "N3'" 0.020 +PCD plan-2 "N5'" 0.020 +PCD plan-2 "N8'" 0.020 +PCD plan-2 "O4'" 0.020 +PCD plan-3 C4 0.020 +PCD plan-3 H41 0.020 +PCD plan-3 H42 0.020 +PCD plan-3 N4 0.020 +PCD plan-4 "C7'" 0.020 +PCD plan-4 "C8'" 0.020 +PCD plan-4 "C9'" 0.020 +PCD plan-4 "S8'" 0.020 +PCD plan-5 "C6'" 0.020 +PCD plan-5 "C7'" 0.020 +PCD plan-5 "C8'" 0.020 +PCD plan-5 "S7'" 0.020 +PCD plan-6 C4A 0.020 +PCD plan-6 "C6'" 0.020 +PCD plan-6 "H5'" 0.020 +PCD plan-6 "N5'" 0.020 +PCD plan-7 C4B 0.020 +PCD plan-7 C7 0.020 +PCD plan-7 "H8'" 0.020 +PCD plan-7 "N8'" 0.020 +PCD plan-8 "C2'" 0.020 PCD plan-8 "H2'1" 0.020 +PCD plan-8 "H2'2" 0.020 +PCD plan-8 "N2'" 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PCD ring-1 N1 YES +PCD ring-1 C2 YES +PCD ring-1 N3 YES +PCD ring-1 C4 YES +PCD ring-1 C5 YES +PCD ring-1 C6 YES +PCD ring-2 C1' NO +PCD ring-2 C2D NO +PCD ring-2 C3' NO +PCD ring-2 C4D NO +PCD ring-2 O4D NO +PCD ring-3 C9' NO +PCD ring-3 C8' NO +PCD ring-3 C7' NO +PCD ring-3 C6' NO +PCD ring-3 C7 NO +PCD ring-3 O9' NO +PCD ring-4 C6' NO +PCD ring-4 C7 NO +PCD ring-4 N5' NO +PCD ring-4 C4A NO +PCD ring-4 N8' NO +PCD ring-4 C4B NO +PCD ring-5 C4A YES +PCD ring-5 C4B YES +PCD ring-5 N1' YES +PCD ring-5 C2' YES +PCD ring-5 N3' YES +PCD ring-5 C4' YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PCD acedrg 311 'dictionary generator' +PCD 'acedrg_database' 12 'data source' +PCD rdkit 2019.09.1 'Chemoinformatics tool' +PCD servalcat 0.4.93 'optimization tool' +PCD metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/PCL.cif b/p/PCL.cif index b175061ac..633c8af59 100644 --- a/p/PCL.cif +++ b/p/PCL.cif @@ -7,31 +7,22 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PCL PCL 'PLATINUM(II) DI-CHLORIDE ' NON-POLYMER 3 3 . +PCL PCL "PLATINUM(II) DI-CHLORIDE" NON-POLYMER 2 0 . data_comp_PCL loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PCL CL2 CL CL 0.000 0.000 0.000 0.000 -PCL PT PT PT 0.000 -2.173 0.000 -0.921 -PCL CL1 CL CL 0.000 -4.346 0.000 -1.842 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -PCL CL2 n/a PT START -PCL PT CL2 CL1 . -PCL CL1 PT . END +PCL PT PT PT PT 0.00 0.000 0.000 0.000 +PCL CL1 CL1 CL CL -1.00 0.000 0.000 -2.330 +PCL CL2 CL2 CL CL -1.00 0.000 0.000 2.330 loop_ _chem_comp_bond.comp_id @@ -42,8 +33,19 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PCL CL1 PT single 2.425 0.020 2.425 0.020 -PCL PT CL2 single 2.425 0.020 2.425 0.020 +PCL PT CL1 SING 2.33 0.04 2.33 0.04 +PCL PT CL2 SING 2.33 0.04 2.33 0.04 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PCL acedrg 311 'dictionary generator' +PCL 'acedrg_database' 12 'data source' +PCL rdkit 2019.09.1 'Chemoinformatics tool' +PCL metalCoord 0.1.63 'metal coordination analysis' +PCL servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -52,14 +54,4 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PCL CL2 PT CL1 180.000 3.000 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -PCL chir_01 PT CL2 CL1 . cross0 +PCL CL1 PT CL2 180.0 5.0 diff --git a/p/PCU.cif b/p/PCU.cif index 03934ed3f..b2c8c1f50 100644 --- a/p/PCU.cif +++ b/p/PCU.cif @@ -7,107 +7,108 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PCU PCU 'CU(II)MESO(4-N-TETRAMETHYLPYRIDYL)PO' NON-POLYMER 89 53 . +PCU PCU CU(II)MESO(4-N-TETRAMETHYLPYRIDYL)PORPHYRIN NON-POLYMER 88 52 . data_comp_PCU loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PCU CMD C CH3 0.000 5.901 -1.834 5.852 -PCU HMD1 H H 0.000 5.686 -1.286 6.732 -PCU HMD2 H H 0.000 5.532 -2.821 5.952 -PCU HMD3 H H 0.000 6.949 -1.862 5.701 -PCU NPD N NR6 0.000 5.260 -1.187 4.705 -PCU C8D C CR16 0.000 5.414 -1.740 3.459 -PCU H8D H H 0.000 6.184 -2.484 3.293 -PCU C7D C CR16 0.000 4.616 -1.366 2.440 -PCU H7D H H 0.000 4.730 -1.803 1.456 -PCU C9D C CR16 0.000 4.526 -0.047 4.908 -PCU H9D H H 0.000 4.619 0.491 5.843 -PCU C0D C CR16 0.000 3.690 0.410 3.955 -PCU H0D H H 0.000 3.110 1.312 4.109 -PCU C6D C CR6 0.000 3.586 -0.349 2.700 -PCU C5D C C 0.000 2.550 -0.111 1.787 -PCU C1A C CR5 0.000 2.329 -0.947 0.580 -PCU C4D C CR5 0.000 1.549 1.028 1.932 -PCU ND N NT 0.000 0.332 0.861 1.325 -PCU CU CU CU 0.000 -0.014 0.147 -0.036 -PCU C3D C CR15 0.000 1.449 2.087 2.775 -PCU H3D H H 0.000 2.256 2.694 3.168 -PCU C2D C CR15 0.000 0.065 2.228 3.030 -PCU H2D H H 0.000 -0.416 3.006 3.610 -PCU C1D C CR5 0.000 -0.539 1.182 2.394 -PCU C5C C C 0.000 -1.764 0.401 2.592 -PCU C6C C CR6 0.000 -2.640 0.618 3.664 -PCU C0C C CR16 0.000 -3.932 -0.077 3.749 -PCU H0C H H 0.000 -4.340 -0.600 2.893 -PCU C9C C CR16 0.000 -4.595 -0.045 4.922 -PCU H9C H H 0.000 -5.547 -0.553 5.013 -PCU NPC N NR6 0.000 -4.076 0.624 6.001 -PCU CMC C CH3 0.000 -4.641 0.377 7.330 -PCU HMC3 H H 0.000 -3.885 0.004 7.971 -PCU HMC2 H H 0.000 -5.024 1.282 7.725 -PCU HMC1 H H 0.000 -5.423 -0.334 7.255 -PCU C8C C CR16 0.000 -3.044 1.518 5.872 -PCU H8C H H 0.000 -2.821 2.200 6.683 -PCU C7C C CR16 0.000 -2.305 1.556 4.747 -PCU H7C H H 0.000 -1.487 2.258 4.642 -PCU C4C C CR5 0.000 -1.996 -0.638 1.559 -PCU NC N NT 0.000 -1.400 -0.515 0.310 -PCU C3C C CR15 0.000 -2.928 -1.623 1.454 -PCU H3C H H 0.000 -3.370 -2.195 2.260 -PCU C2C C CR15 0.000 -3.199 -1.743 0.074 -PCU H2C H H 0.000 -3.850 -2.465 -0.402 -PCU C1C C CR5 0.000 -2.472 -0.762 -0.538 -PCU C5B C C 0.000 -2.605 -0.030 -1.804 -PCU C6B C CR6 0.000 -3.642 -0.267 -2.716 -PCU C0B C CR16 0.000 -3.605 0.287 -4.077 -PCU H0B H H 0.000 -2.898 1.063 -4.343 -PCU C9B C CR16 0.000 -4.476 -0.198 -4.985 -PCU H9B H H 0.000 -4.468 0.189 -5.996 -PCU NPB N NR6 0.000 -5.372 -1.177 -4.640 -PCU CMB C CH3 0.000 -6.072 -1.905 -5.700 -PCU HMB3 H H 0.000 -5.847 -2.937 -5.627 -PCU HMB2 H H 0.000 -7.116 -1.763 -5.595 -PCU HMB1 H H 0.000 -5.759 -1.541 -6.644 -PCU C8B C CR16 0.000 -5.633 -1.494 -3.331 -PCU H8B H H 0.000 -6.506 -2.087 -3.086 -PCU C7B C CR16 0.000 -4.814 -1.075 -2.347 -PCU H7B H H 0.000 -5.013 -1.326 -1.313 -PCU C4B C CR5 0.000 -1.542 0.981 -2.034 -PCU NB N NT 0.000 -0.310 0.831 -1.421 -PCU C3B C CR15 0.000 -1.409 1.917 -3.014 -PCU H3B H H 0.000 -2.196 2.503 -3.472 -PCU C2B C CR15 0.000 -0.029 1.962 -3.308 -PCU H2B H H 0.000 0.464 2.588 -4.041 -PCU C1B C CR5 0.000 0.553 1.051 -2.475 -PCU C5A C C 0.000 1.737 0.184 -2.658 -PCU C4A C CR5 0.000 2.000 -0.736 -1.543 -PCU C3A C CR15 0.000 2.824 -1.816 -1.387 -PCU H3A H H 0.000 3.200 -2.466 -2.167 -PCU C2A C CR15 0.000 3.085 -1.913 -0.003 -PCU H2A H H 0.000 3.749 -2.612 0.491 -PCU NA N NT 0.000 1.354 -0.586 -0.320 -PCU C6A C CR6 0.000 2.547 0.239 -3.800 -PCU C0A C CR16 0.000 3.782 -0.550 -3.900 -PCU H0A H H 0.000 3.991 -1.347 -3.197 -PCU C9A C CR16 0.000 4.649 -0.256 -4.891 -PCU H9A H H 0.000 5.561 -0.830 -4.995 -PCU NPA N NR6 0.000 4.384 0.764 -5.767 -PCU CMA C CH3 0.000 5.469 1.279 -6.607 -PCU HMA3 H H 0.000 5.217 1.149 -7.628 -PCU HMA2 H H 0.000 5.612 2.309 -6.407 -PCU HMA1 H H 0.000 6.362 0.751 -6.394 -PCU C8A C CR16 0.000 3.133 1.313 -5.886 -PCU H8A H H 0.000 2.898 1.932 -6.743 -PCU C7A C CR16 0.000 2.194 1.090 -4.947 -PCU H7A H H 0.000 1.206 1.525 -5.034 +PCU CU CU CU CU 4.00 10.565 -16.813 41.533 +PCU NA NA N NRD5 -1 10.446 -14.760 41.370 +PCU C1A C1A C CR5 0 11.449 -13.955 40.873 +PCU C2A C2A C CR15 0 10.858 -12.832 40.308 +PCU C3A C3A C CR15 0 9.549 -12.888 40.529 +PCU C4A C4A C CR5 0 9.273 -14.042 41.248 +PCU C5A C5A C C 0 7.958 -14.461 41.618 +PCU C6A C6A C CR6 0 6.895 -13.408 41.820 +PCU C7A C7A C CR16 0 7.145 -12.246 42.561 +PCU C8A C8A C CR16 0 6.177 -11.286 42.704 +PCU NPA NPA N NR6 0 4.972 -11.415 42.093 +PCU CMA CMA C CH3 0 3.917 -10.370 42.283 +PCU C9A C9A C CR16 0 4.728 -12.492 41.303 +PCU C0A C0A C CR16 0 5.675 -13.471 41.137 +PCU NB NB N NRD5 -1 8.502 -16.913 41.666 +PCU C1B C1B C CR5 0 7.646 -15.840 41.858 +PCU C2B C2B C CR15 0 6.466 -16.327 42.405 +PCU C3B C3B C CR15 0 6.556 -17.650 42.492 +PCU C4B C4B C CR5 0 7.783 -18.048 41.977 +PCU C5B C5B C C 0 8.233 -19.406 41.972 +PCU C6B C6B C CR6 0 7.152 -20.458 41.911 +PCU C7B C7B C CR16 0 7.119 -21.543 42.795 +PCU C8B C8B C CR16 0 6.147 -22.504 42.690 +PCU NPB NPB N NR6 0 5.207 -22.440 41.712 +PCU CMB CMB C CH3 0 4.144 -23.489 41.624 +PCU C9B C9B C CR16 0 5.247 -21.432 40.804 +PCU C0B C0B C CR16 0 6.208 -20.457 40.876 +PCU NC NC N NRD5 -1 10.692 -18.859 41.809 +PCU C1C C1C C CR5 0 9.630 -19.750 41.926 +PCU C2C C2C C CR15 0 10.158 -21.030 41.982 +PCU C3C C3C C CR15 0 11.480 -20.955 41.922 +PCU C4C C4C C CR5 0 11.851 -19.623 41.786 +PCU C5C C5C C C 0 13.204 -19.134 41.718 +PCU C6C C6C C CR6 0 14.352 -20.112 41.666 +PCU C7C C7C C CR16 0 14.410 -21.133 40.710 +PCU C8C C8C C CR16 0 15.449 -22.028 40.704 +PCU NPC NPC N NR6 0 16.420 -21.973 41.651 +PCU CMC CMC C CH3 0 17.561 -22.941 41.615 +PCU C9C C9C C CR16 0 16.340 -21.053 42.648 +PCU C0C C0C C CR16 0 15.313 -20.145 42.684 +PCU ND ND N NRD5 -1 12.616 -16.721 41.269 +PCU C1D C1D C CR5 0 13.522 -17.748 41.493 +PCU C2D C2D C CR15 0 14.801 -17.203 41.431 +PCU C3D C3D C CR15 0 14.702 -15.902 41.190 +PCU C4D C4D C CR5 0 13.363 -15.570 41.050 +PCU C5D C5D C C 0 12.845 -14.253 40.801 +PCU C6D C6D C CR6 0 13.780 -13.078 40.642 +PCU C7D C7D C CR16 0 14.812 -13.081 39.696 +PCU C8D C8D C CR16 0 15.662 -12.011 39.583 +PCU NPD NPD N NR6 0 15.546 -10.940 40.411 +PCU CMD CMD C CH3 0 16.471 -9.774 40.262 +PCU C9D C9D C CR16 0 14.604 -10.941 41.388 +PCU C0D C0D C CR16 0 13.738 -11.995 41.528 +PCU H2A H2A H H 0 11.310 -12.130 39.869 +PCU H3A H3A H H 0 8.921 -12.234 40.271 +PCU H7A H7A H H 0 7.983 -12.122 42.971 +PCU H8A H8A H H 0 6.354 -10.523 43.238 +PCU HMA1 HMA1 H H 0 3.358 -10.318 41.489 +PCU HMA2 HMA2 H H 0 4.334 -9.505 42.437 +PCU HMA3 HMA3 H H 0 3.367 -10.603 43.048 +PCU H9A H9A H H 0 3.895 -12.571 40.858 +PCU H0A H0A H H 0 5.499 -14.192 40.557 +PCU H2B H2B H H 0 5.718 -15.815 42.660 +PCU H3B H3B H H 0 5.881 -18.224 42.813 +PCU H7B H7B H H 0 7.762 -21.610 43.480 +PCU H8B H8B H H 0 6.133 -23.221 43.310 +PCU HMB1 HMB1 H H 0 3.337 -23.110 41.236 +PCU HMB2 HMB2 H H 0 3.942 -23.830 42.512 +PCU HMB3 HMB3 H H 0 4.457 -24.219 41.064 +PCU H9B H9B H H 0 4.603 -21.400 40.109 +PCU H0B H0B H H 0 6.234 -19.782 40.220 +PCU H2C H2C H H 0 9.667 -21.827 42.061 +PCU H3C H3C H H 0 12.063 -21.692 41.945 +PCU H7C H7C H H 0 13.731 -21.208 40.062 +PCU H8C H8C H H 0 15.487 -22.693 40.029 +PCU HMC1 HMC1 H H 0 18.356 -22.527 41.992 +PCU HMC2 HMC2 H H 0 17.743 -23.202 40.696 +PCU HMC3 HMC3 H H 0 17.332 -23.729 42.134 +PCU H9C H9C H H 0 16.999 -21.037 43.328 +PCU H0C H0C H H 0 15.256 -19.538 43.402 +PCU H2D H2D H H 0 15.609 -17.668 41.550 +PCU H3D H3D H H 0 15.430 -15.312 41.110 +PCU H7D H7D H H 0 14.925 -13.824 39.128 +PCU H8D H8D H H 0 16.338 -12.021 38.919 +PCU HMD1 HMD1 H H 0 16.023 -8.958 40.545 +PCU HMD2 HMD2 H H 0 16.740 -9.682 39.331 +PCU HMD3 HMD3 H H 0 17.259 -9.914 40.811 +PCU H9D H9D H H 0 14.542 -10.206 41.983 +PCU H0D H0D H H 0 13.111 -11.988 42.232 loop_ _chem_comp_tree.comp_id @@ -115,217 +116,311 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -PCU CMD n/a NPD START -PCU HMD1 CMD . . -PCU HMD2 CMD . . -PCU HMD3 CMD . . -PCU NPD CMD C9D . -PCU C8D NPD C7D . -PCU H8D C8D . . -PCU C7D C8D H7D . -PCU H7D C7D . . -PCU C9D NPD C0D . -PCU H9D C9D . . -PCU C0D C9D C6D . -PCU H0D C0D . . -PCU C6D C0D C5D . -PCU C5D C6D C4D . -PCU C1A C5D . . -PCU C4D C5D C3D . -PCU ND C4D CU . -PCU CU ND . . -PCU C3D C4D C2D . -PCU H3D C3D . . -PCU C2D C3D C1D . -PCU H2D C2D . . -PCU C1D C2D C5C . -PCU C5C C1D C4C . -PCU C6C C5C C0C . -PCU C0C C6C C9C . -PCU H0C C0C . . -PCU C9C C0C NPC . -PCU H9C C9C . . -PCU NPC C9C C8C . -PCU CMC NPC HMC1 . -PCU HMC3 CMC . . -PCU HMC2 CMC . . -PCU HMC1 CMC . . -PCU C8C NPC C7C . -PCU H8C C8C . . -PCU C7C C8C H7C . -PCU H7C C7C . . -PCU C4C C5C C3C . -PCU NC C4C . . -PCU C3C C4C C2C . -PCU H3C C3C . . -PCU C2C C3C C1C . -PCU H2C C2C . . -PCU C1C C2C C5B . -PCU C5B C1C C4B . -PCU C6B C5B C0B . -PCU C0B C6B C9B . -PCU H0B C0B . . -PCU C9B C0B NPB . -PCU H9B C9B . . -PCU NPB C9B C8B . -PCU CMB NPB HMB1 . -PCU HMB3 CMB . . -PCU HMB2 CMB . . -PCU HMB1 CMB . . -PCU C8B NPB C7B . -PCU H8B C8B . . -PCU C7B C8B H7B . -PCU H7B C7B . . -PCU C4B C5B C3B . -PCU NB C4B . . -PCU C3B C4B C2B . -PCU H3B C3B . . -PCU C2B C3B C1B . -PCU H2B C2B . . -PCU C1B C2B C5A . -PCU C5A C1B C6A . -PCU C4A C5A NA . -PCU C3A C4A C2A . -PCU H3A C3A . . -PCU C2A C3A H2A . -PCU H2A C2A . . -PCU NA C4A . . -PCU C6A C5A C0A . -PCU C0A C6A C9A . -PCU H0A C0A . . -PCU C9A C0A NPA . -PCU H9A C9A . . -PCU NPA C9A C8A . -PCU CMA NPA HMA1 . -PCU HMA3 CMA . . -PCU HMA2 CMA . . -PCU HMA1 CMA . . -PCU C8A NPA C7A . -PCU H8A C8A . . -PCU C7A C8A H7A . -PCU H7A C7A . END -PCU CU NA . ADD -PCU CU NB . ADD -PCU CU NC . ADD -PCU NA C1A . ADD -PCU C1A C2A . ADD -PCU C6A C7A . ADD -PCU NB C1B . ADD -PCU C6B C7B . ADD -PCU NC C1C . ADD -PCU C6C C7C . ADD -PCU ND C1D . ADD -PCU C6D C7D . ADD +PCU CMD n/a NPD START +PCU HMD1 CMD . . +PCU HMD2 CMD . . +PCU HMD3 CMD . . +PCU NPD CMD C9D . +PCU C8D NPD C7D . +PCU H8D C8D . . +PCU C7D C8D H7D . +PCU H7D C7D . . +PCU C9D NPD C0D . +PCU H9D C9D . . +PCU C0D C9D C6D . +PCU H0D C0D . . +PCU C6D C0D C5D . +PCU C5D C6D C4D . +PCU C1A C5D . . +PCU C4D C5D C3D . +PCU ND C4D CU . +PCU CU ND . . +PCU C3D C4D C2D . +PCU H3D C3D . . +PCU C2D C3D C1D . +PCU H2D C2D . . +PCU C1D C2D C5C . +PCU C5C C1D C4C . +PCU C6C C5C C0C . +PCU C0C C6C C9C . +PCU H0C C0C . . +PCU C9C C0C NPC . +PCU H9C C9C . . +PCU NPC C9C C8C . +PCU CMC NPC HMC1 . +PCU HMC3 CMC . . +PCU HMC2 CMC . . +PCU HMC1 CMC . . +PCU C8C NPC C7C . +PCU H8C C8C . . +PCU C7C C8C H7C . +PCU H7C C7C . . +PCU C4C C5C C3C . +PCU NC C4C . . +PCU C3C C4C C2C . +PCU H3C C3C . . +PCU C2C C3C C1C . +PCU H2C C2C . . +PCU C1C C2C C5B . +PCU C5B C1C C4B . +PCU C6B C5B C0B . +PCU C0B C6B C9B . +PCU H0B C0B . . +PCU C9B C0B NPB . +PCU H9B C9B . . +PCU NPB C9B C8B . +PCU CMB NPB HMB1 . +PCU HMB3 CMB . . +PCU HMB2 CMB . . +PCU HMB1 CMB . . +PCU C8B NPB C7B . +PCU H8B C8B . . +PCU C7B C8B H7B . +PCU H7B C7B . . +PCU C4B C5B C3B . +PCU NB C4B . . +PCU C3B C4B C2B . +PCU H3B C3B . . +PCU C2B C3B C1B . +PCU H2B C2B . . +PCU C1B C2B C5A . +PCU C5A C1B C6A . +PCU C4A C5A NA . +PCU C3A C4A C2A . +PCU H3A C3A . . +PCU C2A C3A H2A . +PCU H2A C2A . . +PCU NA C4A . . +PCU C6A C5A C0A . +PCU C0A C6A C9A . +PCU H0A C0A . . +PCU C9A C0A NPA . +PCU H9A C9A . . +PCU NPA C9A C8A . +PCU CMA NPA HMA1 . +PCU HMA3 CMA . . +PCU HMA2 CMA . . +PCU HMA1 CMA . . +PCU C8A NPA C7A . +PCU H8A C8A . . +PCU C7A C8A H7A . +PCU H7A C7A . END +PCU CU NA . ADD +PCU CU NB . ADD +PCU CU NC . ADD +PCU NA C1A . ADD +PCU C1A C2A . ADD +PCU C6A C7A . ADD +PCU NB C1B . ADD +PCU C6B C7B . ADD +PCU NC C1C . ADD +PCU C6C C7C . ADD +PCU ND C1D . ADD +PCU C6D C7D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PCU NA N[5a](C[5a]C[5a]C)2{2|H<1>} +PCU C1A C[5a](C[5a]C[5a]H)(CC[5a]C[6])(N[5a]C[5a]){1|C<3>,1|H<1>} +PCU C2A C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +PCU C3A C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +PCU C4A C[5a](C[5a]C[5a]H)(CC[5a]C[6])(N[5a]C[5a]){1|C<3>,1|H<1>} +PCU C5A C(C[5a]C[5a]N[5a])2(C[6]C[6]2) +PCU C6A C[6](C[6]C[6]H)2(CC[5a]2){1|N<3>,2|H<1>} +PCU C7A C[6](C[6]C[6]C)(C[6]N[6]H)(H){1|C<3>,1|C<4>,1|H<1>} +PCU C8A C[6](C[6]C[6]H)(N[6]C[6]C)(H){1|H<1>,2|C<3>} +PCU NPA N[6](C[6]C[6]H)2(CH3){1|C<3>,2|H<1>} +PCU CMA C(N[6]C[6]2)(H)3 +PCU C9A C[6](C[6]C[6]H)(N[6]C[6]C)(H){1|H<1>,2|C<3>} +PCU C0A C[6](C[6]C[6]C)(C[6]N[6]H)(H){1|C<3>,1|C<4>,1|H<1>} +PCU NB N[5a](C[5a]C[5a]C)2{2|H<1>} +PCU C1B C[5a](C[5a]C[5a]H)(CC[5a]C[6])(N[5a]C[5a]){1|C<3>,1|H<1>} +PCU C2B C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +PCU C3B C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +PCU C4B C[5a](C[5a]C[5a]H)(CC[5a]C[6])(N[5a]C[5a]){1|C<3>,1|H<1>} +PCU C5B C(C[5a]C[5a]N[5a])2(C[6]C[6]2) +PCU C6B C[6](C[6]C[6]H)2(CC[5a]2){1|N<3>,2|H<1>} +PCU C7B C[6](C[6]C[6]C)(C[6]N[6]H)(H){1|C<3>,1|C<4>,1|H<1>} +PCU C8B C[6](C[6]C[6]H)(N[6]C[6]C)(H){1|H<1>,2|C<3>} +PCU NPB N[6](C[6]C[6]H)2(CH3){1|C<3>,2|H<1>} +PCU CMB C(N[6]C[6]2)(H)3 +PCU C9B C[6](C[6]C[6]H)(N[6]C[6]C)(H){1|H<1>,2|C<3>} +PCU C0B C[6](C[6]C[6]C)(C[6]N[6]H)(H){1|C<3>,1|C<4>,1|H<1>} +PCU NC N[5a](C[5a]C[5a]C)2{2|H<1>} +PCU C1C C[5a](C[5a]C[5a]H)(CC[5a]C[6])(N[5a]C[5a]){1|C<3>,1|H<1>} +PCU C2C C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +PCU C3C C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +PCU C4C C[5a](C[5a]C[5a]H)(CC[5a]C[6])(N[5a]C[5a]){1|C<3>,1|H<1>} +PCU C5C C(C[5a]C[5a]N[5a])2(C[6]C[6]2) +PCU C6C C[6](C[6]C[6]H)2(CC[5a]2){1|N<3>,2|H<1>} +PCU C7C C[6](C[6]C[6]C)(C[6]N[6]H)(H){1|C<3>,1|C<4>,1|H<1>} +PCU C8C C[6](C[6]C[6]H)(N[6]C[6]C)(H){1|H<1>,2|C<3>} +PCU NPC N[6](C[6]C[6]H)2(CH3){1|C<3>,2|H<1>} +PCU CMC C(N[6]C[6]2)(H)3 +PCU C9C C[6](C[6]C[6]H)(N[6]C[6]C)(H){1|H<1>,2|C<3>} +PCU C0C C[6](C[6]C[6]C)(C[6]N[6]H)(H){1|C<3>,1|C<4>,1|H<1>} +PCU ND N[5a](C[5a]C[5a]C)2{2|H<1>} +PCU C1D C[5a](C[5a]C[5a]H)(CC[5a]C[6])(N[5a]C[5a]){1|C<3>,1|H<1>} +PCU C2D C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +PCU C3D C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +PCU C4D C[5a](C[5a]C[5a]H)(CC[5a]C[6])(N[5a]C[5a]){1|C<3>,1|H<1>} +PCU C5D C(C[5a]C[5a]N[5a])2(C[6]C[6]2) +PCU C6D C[6](C[6]C[6]H)2(CC[5a]2){1|N<3>,2|H<1>} +PCU C7D C[6](C[6]C[6]C)(C[6]N[6]H)(H){1|C<3>,1|C<4>,1|H<1>} +PCU C8D C[6](C[6]C[6]H)(N[6]C[6]C)(H){1|H<1>,2|C<3>} +PCU NPD N[6](C[6]C[6]H)2(CH3){1|C<3>,2|H<1>} +PCU CMD C(N[6]C[6]2)(H)3 +PCU C9D C[6](C[6]C[6]H)(N[6]C[6]C)(H){1|H<1>,2|C<3>} +PCU C0D C[6](C[6]C[6]C)(C[6]N[6]H)(H){1|C<3>,1|C<4>,1|H<1>} +PCU H2A H(C[5a]C[5a]2) +PCU H3A H(C[5a]C[5a]2) +PCU H7A H(C[6]C[6]2) +PCU H8A H(C[6]C[6]N[6]) +PCU HMA1 H(CN[6]HH) +PCU HMA2 H(CN[6]HH) +PCU HMA3 H(CN[6]HH) +PCU H9A H(C[6]C[6]N[6]) +PCU H0A H(C[6]C[6]2) +PCU H2B H(C[5a]C[5a]2) +PCU H3B H(C[5a]C[5a]2) +PCU H7B H(C[6]C[6]2) +PCU H8B H(C[6]C[6]N[6]) +PCU HMB1 H(CN[6]HH) +PCU HMB2 H(CN[6]HH) +PCU HMB3 H(CN[6]HH) +PCU H9B H(C[6]C[6]N[6]) +PCU H0B H(C[6]C[6]2) +PCU H2C H(C[5a]C[5a]2) +PCU H3C H(C[5a]C[5a]2) +PCU H7C H(C[6]C[6]2) +PCU H8C H(C[6]C[6]N[6]) +PCU HMC1 H(CN[6]HH) +PCU HMC2 H(CN[6]HH) +PCU HMC3 H(CN[6]HH) +PCU H9C H(C[6]C[6]N[6]) +PCU H0C H(C[6]C[6]2) +PCU H2D H(C[5a]C[5a]2) +PCU H3D H(C[5a]C[5a]2) +PCU H7D H(C[6]C[6]2) +PCU H8D H(C[6]C[6]N[6]) +PCU HMD1 H(CN[6]HH) +PCU HMD2 H(CN[6]HH) +PCU HMD3 H(CN[6]HH) +PCU H9D H(C[6]C[6]N[6]) +PCU H0D H(C[6]C[6]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PCU CU NA single 2.085 0.020 2.085 0.020 -PCU CU NB single 2.085 0.020 2.085 0.020 -PCU CU NC single 2.085 0.020 2.085 0.020 -PCU CU ND single 2.085 0.020 2.085 0.020 -PCU NA C1A single 1.455 0.020 1.455 0.020 -PCU NA C4A single 1.455 0.020 1.455 0.020 -PCU C1A C2A double 1.387 0.020 1.387 0.020 -PCU C1A C5D single 1.490 0.020 1.490 0.020 -PCU C2A C3A single 1.380 0.020 1.380 0.020 -PCU H2A C2A single 1.082 0.013 0.975 0.010 -PCU C3A C4A double 1.387 0.020 1.387 0.020 -PCU H3A C3A single 1.082 0.013 0.975 0.010 -PCU C4A C5A single 1.490 0.020 1.490 0.020 -PCU C6A C5A double 1.500 0.020 1.500 0.020 -PCU C5A C1B single 1.490 0.020 1.490 0.020 -PCU C6A C7A single 1.390 0.020 1.390 0.020 -PCU C0A C6A single 1.390 0.020 1.390 0.020 -PCU C7A C8A double 1.390 0.020 1.390 0.020 -PCU H7A C7A single 1.082 0.013 0.975 0.010 -PCU C8A NPA single 1.337 0.020 1.337 0.020 -PCU H8A C8A single 1.082 0.013 0.975 0.010 -PCU CMA NPA single 1.465 0.020 1.465 0.020 -PCU NPA C9A single 1.337 0.020 1.337 0.020 -PCU HMA1 CMA single 1.089 0.010 0.989 0.005 -PCU HMA2 CMA single 1.089 0.010 0.989 0.005 -PCU HMA3 CMA single 1.089 0.010 0.989 0.005 -PCU C9A C0A double 1.390 0.020 1.390 0.020 -PCU H9A C9A single 1.082 0.013 0.975 0.010 -PCU H0A C0A single 1.082 0.013 0.975 0.010 -PCU NB C1B single 1.455 0.020 1.455 0.020 -PCU NB C4B single 1.455 0.020 1.455 0.020 -PCU C1B C2B double 1.387 0.020 1.387 0.020 -PCU C2B C3B single 1.380 0.020 1.380 0.020 -PCU H2B C2B single 1.082 0.013 0.975 0.010 -PCU C3B C4B double 1.387 0.020 1.387 0.020 -PCU H3B C3B single 1.082 0.013 0.975 0.010 -PCU C4B C5B single 1.490 0.020 1.490 0.020 -PCU C6B C5B double 1.500 0.020 1.500 0.020 -PCU C5B C1C single 1.490 0.020 1.490 0.020 -PCU C6B C7B single 1.390 0.020 1.390 0.020 -PCU C0B C6B single 1.390 0.020 1.390 0.020 -PCU C7B C8B double 1.390 0.020 1.390 0.020 -PCU H7B C7B single 1.082 0.013 0.975 0.010 -PCU C8B NPB single 1.337 0.020 1.337 0.020 -PCU H8B C8B single 1.082 0.013 0.975 0.010 -PCU CMB NPB single 1.465 0.020 1.465 0.020 -PCU NPB C9B single 1.337 0.020 1.337 0.020 -PCU HMB1 CMB single 1.089 0.010 0.989 0.005 -PCU HMB2 CMB single 1.089 0.010 0.989 0.005 -PCU HMB3 CMB single 1.089 0.010 0.989 0.005 -PCU C9B C0B double 1.390 0.020 1.390 0.020 -PCU H9B C9B single 1.082 0.013 0.975 0.010 -PCU H0B C0B single 1.082 0.013 0.975 0.010 -PCU NC C1C single 1.455 0.020 1.455 0.020 -PCU NC C4C single 1.455 0.020 1.455 0.020 -PCU C1C C2C double 1.387 0.020 1.387 0.020 -PCU C2C C3C single 1.380 0.020 1.380 0.020 -PCU H2C C2C single 1.082 0.013 0.975 0.010 -PCU C3C C4C double 1.387 0.020 1.387 0.020 -PCU H3C C3C single 1.082 0.013 0.975 0.010 -PCU C4C C5C single 1.490 0.020 1.490 0.020 -PCU C6C C5C double 1.500 0.020 1.500 0.020 -PCU C5C C1D single 1.490 0.020 1.490 0.020 -PCU C6C C7C single 1.390 0.020 1.390 0.020 -PCU C0C C6C single 1.390 0.020 1.390 0.020 -PCU C7C C8C double 1.390 0.020 1.390 0.020 -PCU H7C C7C single 1.082 0.013 0.975 0.010 -PCU C8C NPC single 1.337 0.020 1.337 0.020 -PCU H8C C8C single 1.082 0.013 0.975 0.010 -PCU CMC NPC single 1.465 0.020 1.465 0.020 -PCU NPC C9C single 1.337 0.020 1.337 0.020 -PCU HMC1 CMC single 1.089 0.010 0.989 0.005 -PCU HMC2 CMC single 1.089 0.010 0.989 0.005 -PCU HMC3 CMC single 1.089 0.010 0.989 0.005 -PCU C9C C0C double 1.390 0.020 1.390 0.020 -PCU H9C C9C single 1.082 0.013 0.975 0.010 -PCU H0C C0C single 1.082 0.013 0.975 0.010 -PCU ND C1D single 1.455 0.020 1.455 0.020 -PCU ND C4D single 1.455 0.020 1.455 0.020 -PCU C1D C2D double 1.387 0.020 1.387 0.020 -PCU C2D C3D single 1.380 0.020 1.380 0.020 -PCU H2D C2D single 1.082 0.013 0.975 0.010 -PCU C3D C4D double 1.387 0.020 1.387 0.020 -PCU H3D C3D single 1.082 0.013 0.975 0.010 -PCU C4D C5D single 1.490 0.020 1.490 0.020 -PCU C5D C6D double 1.500 0.020 1.500 0.020 -PCU C6D C7D single 1.390 0.020 1.390 0.020 -PCU C6D C0D single 1.390 0.020 1.390 0.020 -PCU C7D C8D double 1.390 0.020 1.390 0.020 -PCU H7D C7D single 1.082 0.013 0.975 0.010 -PCU C8D NPD single 1.337 0.020 1.337 0.020 -PCU H8D C8D single 1.082 0.013 0.975 0.010 -PCU NPD CMD single 1.465 0.020 1.465 0.020 -PCU C9D NPD single 1.337 0.020 1.337 0.020 -PCU HMD1 CMD single 1.089 0.010 0.989 0.005 -PCU HMD2 CMD single 1.089 0.010 0.989 0.005 -PCU HMD3 CMD single 1.089 0.010 0.989 0.005 -PCU C0D C9D double 1.390 0.020 1.390 0.020 -PCU H9D C9D single 1.082 0.013 0.975 0.010 -PCU H0D C0D single 1.082 0.013 0.975 0.010 +PCU CU NA SINGLE n 1.99 0.05 1.99 0.05 +PCU CU NB SINGLE n 1.99 0.05 1.99 0.05 +PCU CU NC SINGLE n 1.99 0.05 1.99 0.05 +PCU CU ND SINGLE n 1.99 0.05 1.99 0.05 +PCU NA C1A SINGLE y 1.359 0.0200 1.359 0.0200 +PCU NA C4A SINGLE y 1.359 0.0200 1.359 0.0200 +PCU C1A C2A DOUBLE y 1.383 0.0200 1.383 0.0200 +PCU C1A C5D SINGLE n 1.404 0.0200 1.404 0.0200 +PCU C2A C3A SINGLE y 1.351 0.0167 1.351 0.0167 +PCU C3A C4A DOUBLE y 1.383 0.0200 1.383 0.0200 +PCU C4A C5A SINGLE n 1.404 0.0200 1.404 0.0200 +PCU C5A C6A DOUBLE n 1.493 0.0115 1.493 0.0115 +PCU C5A C1B SINGLE n 1.404 0.0200 1.404 0.0200 +PCU C6A C7A SINGLE n 1.392 0.0100 1.392 0.0100 +PCU C6A C0A SINGLE n 1.392 0.0100 1.392 0.0100 +PCU C7A C8A DOUBLE n 1.363 0.0132 1.363 0.0132 +PCU C8A NPA SINGLE n 1.340 0.0150 1.340 0.0150 +PCU NPA CMA SINGLE n 1.477 0.0186 1.477 0.0186 +PCU NPA C9A SINGLE n 1.340 0.0150 1.340 0.0150 +PCU C9A C0A DOUBLE n 1.363 0.0132 1.363 0.0132 +PCU NB C1B SINGLE y 1.359 0.0200 1.359 0.0200 +PCU NB C4B SINGLE y 1.359 0.0200 1.359 0.0200 +PCU C1B C2B DOUBLE y 1.383 0.0200 1.383 0.0200 +PCU C2B C3B SINGLE y 1.351 0.0167 1.351 0.0167 +PCU C3B C4B DOUBLE y 1.383 0.0200 1.383 0.0200 +PCU C4B C5B SINGLE n 1.404 0.0200 1.404 0.0200 +PCU C5B C6B DOUBLE n 1.493 0.0115 1.493 0.0115 +PCU C5B C1C SINGLE n 1.404 0.0200 1.404 0.0200 +PCU C6B C7B SINGLE n 1.392 0.0100 1.392 0.0100 +PCU C6B C0B SINGLE n 1.392 0.0100 1.392 0.0100 +PCU C7B C8B DOUBLE n 1.363 0.0132 1.363 0.0132 +PCU C8B NPB SINGLE n 1.340 0.0150 1.340 0.0150 +PCU NPB CMB SINGLE n 1.477 0.0186 1.477 0.0186 +PCU NPB C9B SINGLE n 1.340 0.0150 1.340 0.0150 +PCU C9B C0B DOUBLE n 1.363 0.0132 1.363 0.0132 +PCU NC C1C SINGLE y 1.359 0.0200 1.359 0.0200 +PCU NC C4C SINGLE y 1.359 0.0200 1.359 0.0200 +PCU C1C C2C DOUBLE y 1.383 0.0200 1.383 0.0200 +PCU C2C C3C SINGLE y 1.351 0.0167 1.351 0.0167 +PCU C3C C4C DOUBLE y 1.383 0.0200 1.383 0.0200 +PCU C4C C5C SINGLE n 1.404 0.0200 1.404 0.0200 +PCU C5C C6C DOUBLE n 1.493 0.0115 1.493 0.0115 +PCU C5C C1D SINGLE n 1.404 0.0200 1.404 0.0200 +PCU C6C C7C SINGLE n 1.392 0.0100 1.392 0.0100 +PCU C6C C0C SINGLE n 1.392 0.0100 1.392 0.0100 +PCU C7C C8C DOUBLE n 1.363 0.0132 1.363 0.0132 +PCU C8C NPC SINGLE n 1.340 0.0150 1.340 0.0150 +PCU NPC CMC SINGLE n 1.477 0.0186 1.477 0.0186 +PCU NPC C9C SINGLE n 1.340 0.0150 1.340 0.0150 +PCU C9C C0C DOUBLE n 1.363 0.0132 1.363 0.0132 +PCU ND C1D SINGLE y 1.359 0.0200 1.359 0.0200 +PCU ND C4D SINGLE y 1.359 0.0200 1.359 0.0200 +PCU C1D C2D DOUBLE y 1.383 0.0200 1.383 0.0200 +PCU C2D C3D SINGLE y 1.351 0.0167 1.351 0.0167 +PCU C3D C4D DOUBLE y 1.383 0.0200 1.383 0.0200 +PCU C4D C5D SINGLE n 1.404 0.0200 1.404 0.0200 +PCU C5D C6D DOUBLE n 1.493 0.0115 1.493 0.0115 +PCU C6D C7D SINGLE n 1.392 0.0100 1.392 0.0100 +PCU C6D C0D SINGLE n 1.392 0.0100 1.392 0.0100 +PCU C7D C8D DOUBLE n 1.363 0.0132 1.363 0.0132 +PCU C8D NPD SINGLE n 1.340 0.0150 1.340 0.0150 +PCU NPD CMD SINGLE n 1.477 0.0186 1.477 0.0186 +PCU NPD C9D SINGLE n 1.340 0.0150 1.340 0.0150 +PCU C9D C0D DOUBLE n 1.363 0.0132 1.363 0.0132 +PCU C2A H2A SINGLE n 1.085 0.0150 0.943 0.0139 +PCU C3A H3A SINGLE n 1.085 0.0150 0.943 0.0139 +PCU C7A H7A SINGLE n 1.085 0.0150 0.942 0.0160 +PCU C8A H8A SINGLE n 1.085 0.0150 0.945 0.0200 +PCU CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0200 +PCU CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0200 +PCU CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0200 +PCU C9A H9A SINGLE n 1.085 0.0150 0.945 0.0200 +PCU C0A H0A SINGLE n 1.085 0.0150 0.942 0.0160 +PCU C2B H2B SINGLE n 1.085 0.0150 0.943 0.0139 +PCU C3B H3B SINGLE n 1.085 0.0150 0.943 0.0139 +PCU C7B H7B SINGLE n 1.085 0.0150 0.942 0.0160 +PCU C8B H8B SINGLE n 1.085 0.0150 0.945 0.0200 +PCU CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0200 +PCU CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0200 +PCU CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0200 +PCU C9B H9B SINGLE n 1.085 0.0150 0.945 0.0200 +PCU C0B H0B SINGLE n 1.085 0.0150 0.942 0.0160 +PCU C2C H2C SINGLE n 1.085 0.0150 0.943 0.0139 +PCU C3C H3C SINGLE n 1.085 0.0150 0.943 0.0139 +PCU C7C H7C SINGLE n 1.085 0.0150 0.942 0.0160 +PCU C8C H8C SINGLE n 1.085 0.0150 0.945 0.0200 +PCU CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0200 +PCU CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0200 +PCU CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0200 +PCU C9C H9C SINGLE n 1.085 0.0150 0.945 0.0200 +PCU C0C H0C SINGLE n 1.085 0.0150 0.942 0.0160 +PCU C2D H2D SINGLE n 1.085 0.0150 0.943 0.0139 +PCU C3D H3D SINGLE n 1.085 0.0150 0.943 0.0139 +PCU C7D H7D SINGLE n 1.085 0.0150 0.942 0.0160 +PCU C8D H8D SINGLE n 1.085 0.0150 0.945 0.0200 +PCU CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0200 +PCU CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0200 +PCU CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0200 +PCU C9D H9D SINGLE n 1.085 0.0150 0.945 0.0200 +PCU C0D H0D SINGLE n 1.085 0.0150 0.942 0.0160 loop_ _chem_comp_angle.comp_id @@ -334,180 +429,180 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PCU HMD1 CMD HMD2 109.470 3.000 -PCU HMD1 CMD HMD3 109.470 3.000 -PCU HMD2 CMD HMD3 109.470 3.000 -PCU HMD1 CMD NPD 109.470 3.000 -PCU HMD2 CMD NPD 109.470 3.000 -PCU HMD3 CMD NPD 109.470 3.000 -PCU CMD NPD C8D 120.000 3.000 -PCU CMD NPD C9D 120.000 3.000 -PCU C8D NPD C9D 120.000 3.000 -PCU NPD C8D H8D 120.000 3.000 -PCU NPD C8D C7D 120.000 3.000 -PCU H8D C8D C7D 120.000 3.000 -PCU C8D C7D H7D 120.000 3.000 -PCU C8D C7D C6D 120.000 3.000 -PCU H7D C7D C6D 120.000 3.000 -PCU NPD C9D H9D 120.000 3.000 -PCU NPD C9D C0D 120.000 3.000 -PCU H9D C9D C0D 120.000 3.000 -PCU C9D C0D H0D 120.000 3.000 -PCU C9D C0D C6D 120.000 3.000 -PCU H0D C0D C6D 120.000 3.000 -PCU C0D C6D C5D 120.000 3.000 -PCU C0D C6D C7D 120.000 3.000 -PCU C5D C6D C7D 120.000 3.000 -PCU C6D C5D C1A 120.000 3.000 -PCU C6D C5D C4D 120.000 3.000 -PCU C1A C5D C4D 120.000 3.000 -PCU C5D C1A NA 108.000 3.000 -PCU C5D C1A C2A 126.000 3.000 -PCU NA C1A C2A 108.000 3.000 -PCU C5D C4D ND 108.000 3.000 -PCU C5D C4D C3D 126.000 3.000 -PCU ND C4D C3D 108.000 3.000 -PCU C4D ND CU 109.500 3.000 -PCU C4D ND C1D 109.500 3.000 -PCU CU ND C1D 109.500 3.000 -PCU ND CU NA 90.000 3.000 -PCU ND CU NB 90.000 3.000 -PCU ND CU NC 90.000 3.000 -PCU NA CU NB 90.000 3.000 -PCU NA CU NC 90.000 3.000 -PCU NB CU NC 90.000 3.000 -PCU C4D C3D H3D 126.000 3.000 -PCU C4D C3D C2D 108.000 3.000 -PCU H3D C3D C2D 126.000 3.000 -PCU C3D C2D H2D 126.000 3.000 -PCU C3D C2D C1D 108.000 3.000 -PCU H2D C2D C1D 126.000 3.000 -PCU C2D C1D C5C 126.000 3.000 -PCU C2D C1D ND 108.000 3.000 -PCU C5C C1D ND 108.000 3.000 -PCU C1D C5C C6C 120.000 3.000 -PCU C1D C5C C4C 120.000 3.000 -PCU C6C C5C C4C 120.000 3.000 -PCU C5C C6C C0C 120.000 3.000 -PCU C5C C6C C7C 120.000 3.000 -PCU C0C C6C C7C 120.000 3.000 -PCU C6C C0C H0C 120.000 3.000 -PCU C6C C0C C9C 120.000 3.000 -PCU H0C C0C C9C 120.000 3.000 -PCU C0C C9C H9C 120.000 3.000 -PCU C0C C9C NPC 120.000 3.000 -PCU H9C C9C NPC 120.000 3.000 -PCU C9C NPC CMC 120.000 3.000 -PCU C9C NPC C8C 120.000 3.000 -PCU CMC NPC C8C 120.000 3.000 -PCU NPC CMC HMC3 109.470 3.000 -PCU NPC CMC HMC2 109.470 3.000 -PCU NPC CMC HMC1 109.470 3.000 -PCU HMC3 CMC HMC2 109.470 3.000 -PCU HMC3 CMC HMC1 109.470 3.000 -PCU HMC2 CMC HMC1 109.470 3.000 -PCU NPC C8C H8C 120.000 3.000 -PCU NPC C8C C7C 120.000 3.000 -PCU H8C C8C C7C 120.000 3.000 -PCU C8C C7C H7C 120.000 3.000 -PCU C8C C7C C6C 120.000 3.000 -PCU H7C C7C C6C 120.000 3.000 -PCU C5C C4C NC 108.000 3.000 -PCU C5C C4C C3C 126.000 3.000 -PCU NC C4C C3C 108.000 3.000 -PCU C4C NC CU 109.500 3.000 -PCU C4C NC C1C 109.500 3.000 -PCU CU NC C1C 109.500 3.000 -PCU C4C C3C H3C 126.000 3.000 -PCU C4C C3C C2C 108.000 3.000 -PCU H3C C3C C2C 126.000 3.000 -PCU C3C C2C H2C 126.000 3.000 -PCU C3C C2C C1C 108.000 3.000 -PCU H2C C2C C1C 126.000 3.000 -PCU C2C C1C C5B 126.000 3.000 -PCU C2C C1C NC 108.000 3.000 -PCU C5B C1C NC 108.000 3.000 -PCU C1C C5B C6B 120.000 3.000 -PCU C1C C5B C4B 120.000 3.000 -PCU C6B C5B C4B 120.000 3.000 -PCU C5B C6B C0B 120.000 3.000 -PCU C5B C6B C7B 120.000 3.000 -PCU C0B C6B C7B 120.000 3.000 -PCU C6B C0B H0B 120.000 3.000 -PCU C6B C0B C9B 120.000 3.000 -PCU H0B C0B C9B 120.000 3.000 -PCU C0B C9B H9B 120.000 3.000 -PCU C0B C9B NPB 120.000 3.000 -PCU H9B C9B NPB 120.000 3.000 -PCU C9B NPB CMB 120.000 3.000 -PCU C9B NPB C8B 120.000 3.000 -PCU CMB NPB C8B 120.000 3.000 -PCU NPB CMB HMB3 109.470 3.000 -PCU NPB CMB HMB2 109.470 3.000 -PCU NPB CMB HMB1 109.470 3.000 -PCU HMB3 CMB HMB2 109.470 3.000 -PCU HMB3 CMB HMB1 109.470 3.000 -PCU HMB2 CMB HMB1 109.470 3.000 -PCU NPB C8B H8B 120.000 3.000 -PCU NPB C8B C7B 120.000 3.000 -PCU H8B C8B C7B 120.000 3.000 -PCU C8B C7B H7B 120.000 3.000 -PCU C8B C7B C6B 120.000 3.000 -PCU H7B C7B C6B 120.000 3.000 -PCU C5B C4B NB 108.000 3.000 -PCU C5B C4B C3B 126.000 3.000 -PCU NB C4B C3B 108.000 3.000 -PCU C4B NB CU 109.500 3.000 -PCU C4B NB C1B 109.500 3.000 -PCU CU NB C1B 109.500 3.000 -PCU C4B C3B H3B 126.000 3.000 -PCU C4B C3B C2B 108.000 3.000 -PCU H3B C3B C2B 126.000 3.000 -PCU C3B C2B H2B 126.000 3.000 -PCU C3B C2B C1B 108.000 3.000 -PCU H2B C2B C1B 126.000 3.000 -PCU C2B C1B C5A 126.000 3.000 -PCU C2B C1B NB 108.000 3.000 -PCU C5A C1B NB 108.000 3.000 -PCU C1B C5A C4A 120.000 3.000 -PCU C1B C5A C6A 120.000 3.000 -PCU C4A C5A C6A 120.000 3.000 -PCU C5A C4A C3A 126.000 3.000 -PCU C5A C4A NA 108.000 3.000 -PCU C3A C4A NA 108.000 3.000 -PCU C4A C3A H3A 126.000 3.000 -PCU C4A C3A C2A 108.000 3.000 -PCU H3A C3A C2A 126.000 3.000 -PCU C3A C2A H2A 126.000 3.000 -PCU C3A C2A C1A 108.000 3.000 -PCU H2A C2A C1A 126.000 3.000 -PCU C4A NA CU 109.500 3.000 -PCU C4A NA C1A 109.500 3.000 -PCU CU NA C1A 109.500 3.000 -PCU C5A C6A C0A 120.000 3.000 -PCU C5A C6A C7A 120.000 3.000 -PCU C0A C6A C7A 120.000 3.000 -PCU C6A C0A H0A 120.000 3.000 -PCU C6A C0A C9A 120.000 3.000 -PCU H0A C0A C9A 120.000 3.000 -PCU C0A C9A H9A 120.000 3.000 -PCU C0A C9A NPA 120.000 3.000 -PCU H9A C9A NPA 120.000 3.000 -PCU C9A NPA CMA 120.000 3.000 -PCU C9A NPA C8A 120.000 3.000 -PCU CMA NPA C8A 120.000 3.000 -PCU NPA CMA HMA3 109.470 3.000 -PCU NPA CMA HMA2 109.470 3.000 -PCU NPA CMA HMA1 109.470 3.000 -PCU HMA3 CMA HMA2 109.470 3.000 -PCU HMA3 CMA HMA1 109.470 3.000 -PCU HMA2 CMA HMA1 109.470 3.000 -PCU NPA C8A H8A 120.000 3.000 -PCU NPA C8A C7A 120.000 3.000 -PCU H8A C8A C7A 120.000 3.000 -PCU C8A C7A H7A 120.000 3.000 -PCU C8A C7A C6A 120.000 3.000 -PCU H7A C7A C6A 120.000 3.000 +PCU CU NA C1A 126.8720 5.0 +PCU CU NA C4A 126.8720 5.0 +PCU CU NB C1B 126.8720 5.0 +PCU CU NB C4B 126.8720 5.0 +PCU CU NC C1C 126.8720 5.0 +PCU CU NC C4C 126.8720 5.0 +PCU CU ND C1D 126.8720 5.0 +PCU CU ND C4D 126.8720 5.0 +PCU C1A NA C4A 106.256 1.50 +PCU NA C1A C2A 108.433 1.50 +PCU NA C1A C5D 122.598 3.00 +PCU C2A C1A C5D 128.970 3.00 +PCU C1A C2A C3A 108.440 3.00 +PCU C1A C2A H2A 125.316 3.00 +PCU C3A C2A H2A 126.244 1.50 +PCU C2A C3A C4A 108.440 3.00 +PCU C2A C3A H3A 126.244 1.50 +PCU C4A C3A H3A 125.316 3.00 +PCU NA C4A C3A 108.433 1.50 +PCU NA C4A C5A 122.598 3.00 +PCU C3A C4A C5A 128.970 3.00 +PCU C4A C5A C6A 119.204 3.00 +PCU C4A C5A C1B 121.591 3.00 +PCU C6A C5A C1B 119.204 3.00 +PCU C5A C6A C7A 121.225 1.50 +PCU C5A C6A C0A 121.225 1.50 +PCU C7A C6A C0A 117.550 1.50 +PCU C6A C7A C8A 120.298 1.50 +PCU C6A C7A H7A 120.019 1.50 +PCU C8A C7A H7A 119.682 1.50 +PCU C7A C8A NPA 120.828 1.50 +PCU C7A C8A H8A 119.789 1.50 +PCU NPA C8A H8A 119.383 1.50 +PCU C8A NPA CMA 119.901 1.50 +PCU C8A NPA C9A 120.198 1.50 +PCU CMA NPA C9A 119.901 1.50 +PCU NPA CMA HMA1 109.504 1.50 +PCU NPA CMA HMA2 109.504 1.50 +PCU NPA CMA HMA3 109.504 1.50 +PCU HMA1 CMA HMA2 109.444 1.72 +PCU HMA1 CMA HMA3 109.444 1.72 +PCU HMA2 CMA HMA3 109.444 1.72 +PCU NPA C9A C0A 120.828 1.50 +PCU NPA C9A H9A 119.383 1.50 +PCU C0A C9A H9A 119.789 1.50 +PCU C6A C0A C9A 120.298 1.50 +PCU C6A C0A H0A 120.019 1.50 +PCU C9A C0A H0A 119.682 1.50 +PCU C1B NB C4B 106.256 1.50 +PCU C5A C1B NB 122.598 3.00 +PCU C5A C1B C2B 128.970 3.00 +PCU NB C1B C2B 108.433 1.50 +PCU C1B C2B C3B 108.440 3.00 +PCU C1B C2B H2B 125.316 3.00 +PCU C3B C2B H2B 126.244 1.50 +PCU C2B C3B C4B 108.440 3.00 +PCU C2B C3B H3B 126.244 1.50 +PCU C4B C3B H3B 125.316 3.00 +PCU NB C4B C3B 108.433 1.50 +PCU NB C4B C5B 122.598 3.00 +PCU C3B C4B C5B 128.970 3.00 +PCU C4B C5B C6B 119.204 3.00 +PCU C4B C5B C1C 121.591 3.00 +PCU C6B C5B C1C 119.204 3.00 +PCU C5B C6B C7B 121.225 1.50 +PCU C5B C6B C0B 121.225 1.50 +PCU C7B C6B C0B 117.550 1.50 +PCU C6B C7B C8B 120.298 1.50 +PCU C6B C7B H7B 120.019 1.50 +PCU C8B C7B H7B 119.682 1.50 +PCU C7B C8B NPB 120.828 1.50 +PCU C7B C8B H8B 119.789 1.50 +PCU NPB C8B H8B 119.383 1.50 +PCU C8B NPB CMB 119.901 1.50 +PCU C8B NPB C9B 120.198 1.50 +PCU CMB NPB C9B 119.901 1.50 +PCU NPB CMB HMB1 109.504 1.50 +PCU NPB CMB HMB2 109.504 1.50 +PCU NPB CMB HMB3 109.504 1.50 +PCU HMB1 CMB HMB2 109.444 1.72 +PCU HMB1 CMB HMB3 109.444 1.72 +PCU HMB2 CMB HMB3 109.444 1.72 +PCU NPB C9B C0B 120.828 1.50 +PCU NPB C9B H9B 119.383 1.50 +PCU C0B C9B H9B 119.789 1.50 +PCU C6B C0B C9B 120.298 1.50 +PCU C6B C0B H0B 120.019 1.50 +PCU C9B C0B H0B 119.682 1.50 +PCU C1C NC C4C 106.256 1.50 +PCU C5B C1C NC 122.598 3.00 +PCU C5B C1C C2C 128.970 3.00 +PCU NC C1C C2C 108.433 1.50 +PCU C1C C2C C3C 108.440 3.00 +PCU C1C C2C H2C 125.316 3.00 +PCU C3C C2C H2C 126.244 1.50 +PCU C2C C3C C4C 108.440 3.00 +PCU C2C C3C H3C 126.244 1.50 +PCU C4C C3C H3C 125.316 3.00 +PCU NC C4C C3C 108.433 1.50 +PCU NC C4C C5C 122.598 3.00 +PCU C3C C4C C5C 128.970 3.00 +PCU C4C C5C C6C 119.204 3.00 +PCU C4C C5C C1D 121.591 3.00 +PCU C6C C5C C1D 119.204 3.00 +PCU C5C C6C C7C 121.225 1.50 +PCU C5C C6C C0C 121.225 1.50 +PCU C7C C6C C0C 117.550 1.50 +PCU C6C C7C C8C 120.298 1.50 +PCU C6C C7C H7C 120.019 1.50 +PCU C8C C7C H7C 119.682 1.50 +PCU C7C C8C NPC 120.828 1.50 +PCU C7C C8C H8C 119.789 1.50 +PCU NPC C8C H8C 119.383 1.50 +PCU C8C NPC CMC 119.901 1.50 +PCU C8C NPC C9C 120.198 1.50 +PCU CMC NPC C9C 119.901 1.50 +PCU NPC CMC HMC1 109.504 1.50 +PCU NPC CMC HMC2 109.504 1.50 +PCU NPC CMC HMC3 109.504 1.50 +PCU HMC1 CMC HMC2 109.444 1.72 +PCU HMC1 CMC HMC3 109.444 1.72 +PCU HMC2 CMC HMC3 109.444 1.72 +PCU NPC C9C C0C 120.828 1.50 +PCU NPC C9C H9C 119.383 1.50 +PCU C0C C9C H9C 119.789 1.50 +PCU C6C C0C C9C 120.298 1.50 +PCU C6C C0C H0C 120.019 1.50 +PCU C9C C0C H0C 119.682 1.50 +PCU C1D ND C4D 106.256 1.50 +PCU C5C C1D ND 122.598 3.00 +PCU C5C C1D C2D 128.970 3.00 +PCU ND C1D C2D 108.433 1.50 +PCU C1D C2D C3D 108.440 3.00 +PCU C1D C2D H2D 125.316 3.00 +PCU C3D C2D H2D 126.244 1.50 +PCU C2D C3D C4D 108.440 3.00 +PCU C2D C3D H3D 126.244 1.50 +PCU C4D C3D H3D 125.316 3.00 +PCU ND C4D C3D 108.433 1.50 +PCU ND C4D C5D 122.598 3.00 +PCU C3D C4D C5D 128.970 3.00 +PCU C1A C5D C4D 121.591 3.00 +PCU C1A C5D C6D 119.204 3.00 +PCU C4D C5D C6D 119.204 3.00 +PCU C5D C6D C7D 121.225 1.50 +PCU C5D C6D C0D 121.225 1.50 +PCU C7D C6D C0D 117.550 1.50 +PCU C6D C7D C8D 120.298 1.50 +PCU C6D C7D H7D 120.019 1.50 +PCU C8D C7D H7D 119.682 1.50 +PCU C7D C8D NPD 120.828 1.50 +PCU C7D C8D H8D 119.789 1.50 +PCU NPD C8D H8D 119.383 1.50 +PCU C8D NPD CMD 119.901 1.50 +PCU C8D NPD C9D 120.198 1.50 +PCU CMD NPD C9D 119.901 1.50 +PCU NPD CMD HMD1 109.504 1.50 +PCU NPD CMD HMD2 109.504 1.50 +PCU NPD CMD HMD3 109.504 1.50 +PCU HMD1 CMD HMD2 109.444 1.72 +PCU HMD1 CMD HMD3 109.444 1.72 +PCU HMD2 CMD HMD3 109.444 1.72 +PCU NPD C9D C0D 120.828 1.50 +PCU NPD C9D H9D 119.383 1.50 +PCU C0D C9D H9D 119.789 1.50 +PCU C6D C0D C9D 120.298 1.50 +PCU C6D C0D H0D 120.019 1.50 +PCU C9D C0D H0D 119.682 1.50 +PCU NC CU NB 90.1 5.84 +PCU NC CU NA 180.0 9.61 +PCU NC CU ND 90.1 5.84 +PCU NB CU NA 90.1 5.84 +PCU NB CU ND 180.0 9.61 +PCU NA CU ND 90.1 5.84 loop_ _chem_comp_tor.comp_id @@ -519,178 +614,294 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PCU var_1 HMD3 CMD NPD C9D -119.941 20.000 1 -PCU CONST_1 CMD NPD C8D C7D 180.000 0.000 0 -PCU CONST_2 NPD C8D C7D C6D 0.000 0.000 0 -PCU CONST_3 CMD NPD C9D C0D 180.000 0.000 0 -PCU CONST_4 NPD C9D C0D C6D 0.000 0.000 0 -PCU CONST_5 C9D C0D C6D C5D 180.000 0.000 0 -PCU CONST_6 C0D C6D C7D C8D 0.000 0.000 0 -PCU CONST_7 C0D C6D C5D C4D 6.741 0.000 0 -PCU var_2 C6D C5D C1A NA -175.035 20.000 1 -PCU CONST_8 C5D C1A C2A C3A 180.000 0.000 0 -PCU var_3 C6D C5D C4D C3D 7.415 20.000 1 -PCU var_4 C5D C4D ND CU -35.614 20.000 1 -PCU CONST_9 C4D ND C1D C2D 38.947 0.000 0 -PCU var_5 C4D ND CU NA 12.185 20.000 1 -PCU var_6 ND CU NA C4A -140.228 20.000 1 -PCU var_7 ND CU NB C4B -104.908 20.000 1 -PCU var_8 ND CU NC C4C -11.055 20.000 1 -PCU CONST_10 C5D C4D C3D C2D 180.000 0.000 0 -PCU CONST_11 C4D C3D C2D C1D 4.224 0.000 0 -PCU CONST_12 C3D C2D C1D C5C 180.000 0.000 0 -PCU var_9 C2D C1D C5C C4C 178.006 20.000 1 -PCU CONST_13 C1D C5C C6C C0C 172.985 0.000 0 -PCU CONST_14 C5C C6C C7C C8C 180.000 0.000 0 -PCU CONST_15 C5C C6C C0C C9C 180.000 0.000 0 -PCU CONST_16 C6C C0C C9C NPC 0.000 0.000 0 -PCU CONST_17 C0C C9C NPC C8C 0.000 0.000 0 -PCU var_10 C9C NPC CMC HMC1 0.040 20.000 1 -PCU CONST_18 C9C NPC C8C C7C 0.000 0.000 0 -PCU CONST_19 NPC C8C C7C C6C 0.000 0.000 0 -PCU var_11 C1D C5C C4C C3C 173.323 20.000 1 -PCU var_12 C5C C4C NC CU 31.736 20.000 1 -PCU CONST_20 C4C NC C1C C2C -37.595 0.000 0 -PCU CONST_21 C5C C4C C3C C2C 180.000 0.000 0 -PCU CONST_22 C4C C3C C2C C1C -3.774 0.000 0 -PCU CONST_23 C3C C2C C1C C5B 180.000 0.000 0 -PCU var_13 C2C C1C C5B C4B 179.518 20.000 1 -PCU CONST_24 C1C C5B C6B C0B -167.971 0.000 0 -PCU CONST_25 C5B C6B C7B C8B 180.000 0.000 0 -PCU CONST_26 C5B C6B C0B C9B 180.000 0.000 0 -PCU CONST_27 C6B C0B C9B NPB 0.000 0.000 0 -PCU CONST_28 C0B C9B NPB C8B 0.000 0.000 0 -PCU var_14 C9B NPB CMB HMB1 0.050 20.000 1 -PCU CONST_29 C9B NPB C8B C7B 0.000 0.000 0 -PCU CONST_30 NPB C8B C7B C6B 0.000 0.000 0 -PCU var_15 C1C C5B C4B C3B -173.143 20.000 1 -PCU var_16 C5B C4B NB CU -30.423 20.000 1 -PCU CONST_31 C4B NB C1B C2B 32.823 0.000 0 -PCU CONST_32 C5B C4B C3B C2B 180.000 0.000 0 -PCU CONST_33 C4B C3B C2B C1B -0.213 0.000 0 -PCU CONST_34 C3B C2B C1B C5A 180.000 0.000 0 -PCU var_17 C2B C1B C5A C6A 3.985 20.000 1 -PCU var_18 C1B C5A C4A NA -12.898 20.000 1 -PCU CONST_35 C5A C4A C3A C2A 180.000 0.000 0 -PCU CONST_36 C4A C3A C2A C1A 4.113 0.000 0 -PCU var_19 C5A C4A NA CU 22.784 20.000 1 -PCU CONST_37 C4A NA C1A C5D 134.794 0.000 0 -PCU CONST_38 C1B C5A C6A C0A 174.525 0.000 0 -PCU CONST_39 C5A C6A C7A C8A 180.000 0.000 0 -PCU CONST_40 C5A C6A C0A C9A 180.000 0.000 0 -PCU CONST_41 C6A C0A C9A NPA 0.000 0.000 0 -PCU CONST_42 C0A C9A NPA C8A 0.000 0.000 0 -PCU var_20 C9A NPA CMA HMA1 -0.246 20.000 1 -PCU CONST_43 C9A NPA C8A C7A 0.000 0.000 0 -PCU CONST_44 NPA C8A C7A C6A 0.000 0.000 0 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -PCU chir_01 NA CU C1A C4A positiv -PCU chir_02 NB CU C1B C4B negativ -PCU chir_03 NC CU C1C C4C positiv -PCU chir_04 ND CU C1D C4D negativ +PCU const_0 C5D C1A NA C4A 180.000 0.0 1 +PCU const_1 C5A C4A NA C1A 180.000 0.0 1 +PCU sp2_sp2_1 C6A C0A C9A NPA 0.000 5.0 1 +PCU const_2 C5A C1B NB C4B 180.000 0.0 1 +PCU const_3 C5B C4B NB C1B 180.000 0.0 1 +PCU const_4 C5A C1B C2B C3B 180.000 0.0 1 +PCU const_5 C1B C2B C3B C4B 0.000 0.0 1 +PCU const_6 C2B C3B C4B C5B 180.000 0.0 1 +PCU sp2_sp2_2 NB C4B C5B C6B 0.000 5.0 2 +PCU sp2_sp2_3 C4B C5B C6B C7B 180.000 5.0 2 +PCU sp2_sp2_4 NC C1C C5B C4B 0.000 5.0 2 +PCU sp2_sp2_5 C5B C6B C7B C8B 180.000 5.0 1 +PCU sp2_sp2_6 C9B C0B C6B C5B 180.000 5.0 1 +PCU const_7 C5D C1A C2A C3A 180.000 0.0 1 +PCU sp2_sp2_7 NA C1A C5D C4D 0.000 5.0 2 +PCU sp2_sp2_8 C6B C7B C8B NPB 0.000 5.0 1 +PCU sp2_sp2_9 C7B C8B NPB CMB 180.000 5.0 1 +PCU sp2_sp3_1 C8B NPB CMB HMB1 150.000 20.0 6 +PCU sp2_sp2_10 C0B C9B NPB CMB 180.000 5.0 1 +PCU sp2_sp2_11 C6B C0B C9B NPB 0.000 5.0 1 +PCU const_8 C5B C1C NC C4C 180.000 0.0 1 +PCU const_9 C5C C4C NC C1C 180.000 0.0 1 +PCU const_10 C5B C1C C2C C3C 180.000 0.0 1 +PCU const_11 C1C C2C C3C C4C 0.000 0.0 1 +PCU const_12 C2C C3C C4C C5C 180.000 0.0 1 +PCU const_13 C1A C2A C3A C4A 0.000 0.0 1 +PCU sp2_sp2_12 NC C4C C5C C6C 0.000 5.0 2 +PCU sp2_sp2_13 C4C C5C C6C C7C 180.000 5.0 2 +PCU sp2_sp2_14 ND C1D C5C C4C 0.000 5.0 2 +PCU sp2_sp2_15 C5C C6C C7C C8C 180.000 5.0 1 +PCU sp2_sp2_16 C9C C0C C6C C5C 180.000 5.0 1 +PCU sp2_sp2_17 C6C C7C C8C NPC 0.000 5.0 1 +PCU sp2_sp2_18 C7C C8C NPC CMC 180.000 5.0 1 +PCU sp2_sp3_2 C8C NPC CMC HMC1 150.000 20.0 6 +PCU sp2_sp2_19 C0C C9C NPC CMC 180.000 5.0 1 +PCU sp2_sp2_20 C6C C0C C9C NPC 0.000 5.0 1 +PCU const_14 C5C C1D ND C4D 180.000 0.0 1 +PCU const_15 C5D C4D ND C1D 180.000 0.0 1 +PCU const_16 C2A C3A C4A C5A 180.000 0.0 1 +PCU const_17 C5C C1D C2D C3D 180.000 0.0 1 +PCU const_18 C1D C2D C3D C4D 0.000 0.0 1 +PCU const_19 C2D C3D C4D C5D 180.000 0.0 1 +PCU sp2_sp2_21 ND C4D C5D C1A 0.000 5.0 2 +PCU sp2_sp2_22 C1A C5D C6D C7D 180.000 5.0 2 +PCU sp2_sp2_23 C5D C6D C7D C8D 180.000 5.0 1 +PCU sp2_sp2_24 C9D C0D C6D C5D 180.000 5.0 1 +PCU sp2_sp2_25 C6D C7D C8D NPD 0.000 5.0 1 +PCU sp2_sp2_26 C7D C8D NPD CMD 180.000 5.0 1 +PCU sp2_sp3_3 C8D NPD CMD HMD1 150.000 20.0 6 +PCU sp2_sp2_27 C0D C9D NPD CMD 180.000 5.0 1 +PCU sp2_sp2_28 NA C4A C5A C6A 0.000 5.0 2 +PCU sp2_sp2_29 C6D C0D C9D NPD 0.000 5.0 1 +PCU sp2_sp2_30 NB C1B C5A C4A 0.000 5.0 2 +PCU sp2_sp2_31 C4A C5A C6A C7A 180.000 5.0 2 +PCU sp2_sp2_32 C9A C0A C6A C5A 180.000 5.0 1 +PCU sp2_sp2_33 C5A C6A C7A C8A 180.000 5.0 1 +PCU sp2_sp2_34 C6A C7A C8A NPA 0.000 5.0 1 +PCU sp2_sp2_35 C7A C8A NPA CMA 180.000 5.0 1 +PCU sp2_sp3_4 C8A NPA CMA HMA1 150.000 20.0 6 +PCU sp2_sp2_36 C0A C9A NPA CMA 180.000 5.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -PCU plan-1 C1A 0.020 -PCU plan-1 NA 0.020 -PCU plan-1 C2A 0.020 -PCU plan-1 C5D 0.020 -PCU plan-1 C3A 0.020 -PCU plan-1 C4A 0.020 -PCU plan-1 H2A 0.020 -PCU plan-1 H3A 0.020 -PCU plan-1 C5A 0.020 -PCU plan-2 C5A 0.020 -PCU plan-2 C4A 0.020 -PCU plan-2 C6A 0.020 -PCU plan-2 C1B 0.020 -PCU plan-2 C7A 0.020 -PCU plan-2 C0A 0.020 -PCU plan-2 C8A 0.020 -PCU plan-2 NPA 0.020 -PCU plan-2 C9A 0.020 -PCU plan-2 H7A 0.020 -PCU plan-2 H8A 0.020 -PCU plan-2 CMA 0.020 -PCU plan-2 H9A 0.020 -PCU plan-2 H0A 0.020 -PCU plan-3 C1B 0.020 -PCU plan-3 C5A 0.020 -PCU plan-3 NB 0.020 -PCU plan-3 C2B 0.020 -PCU plan-3 C3B 0.020 -PCU plan-3 C4B 0.020 -PCU plan-3 H2B 0.020 -PCU plan-3 H3B 0.020 -PCU plan-3 C5B 0.020 -PCU plan-4 C5B 0.020 -PCU plan-4 C4B 0.020 -PCU plan-4 C6B 0.020 -PCU plan-4 C1C 0.020 -PCU plan-4 C7B 0.020 -PCU plan-4 C0B 0.020 -PCU plan-4 C8B 0.020 -PCU plan-4 NPB 0.020 -PCU plan-4 C9B 0.020 -PCU plan-4 H7B 0.020 -PCU plan-4 H8B 0.020 -PCU plan-4 CMB 0.020 -PCU plan-4 H9B 0.020 -PCU plan-4 H0B 0.020 -PCU plan-5 C1C 0.020 -PCU plan-5 C5B 0.020 -PCU plan-5 NC 0.020 -PCU plan-5 C2C 0.020 -PCU plan-5 C3C 0.020 -PCU plan-5 C4C 0.020 -PCU plan-5 H2C 0.020 -PCU plan-5 H3C 0.020 -PCU plan-5 C5C 0.020 -PCU plan-6 C5C 0.020 -PCU plan-6 C4C 0.020 -PCU plan-6 C6C 0.020 -PCU plan-6 C1D 0.020 -PCU plan-6 C7C 0.020 -PCU plan-6 C0C 0.020 -PCU plan-6 C8C 0.020 -PCU plan-6 NPC 0.020 -PCU plan-6 C9C 0.020 -PCU plan-6 H7C 0.020 -PCU plan-6 H8C 0.020 -PCU plan-6 CMC 0.020 -PCU plan-6 H9C 0.020 -PCU plan-6 H0C 0.020 -PCU plan-7 C1D 0.020 -PCU plan-7 C5C 0.020 -PCU plan-7 ND 0.020 -PCU plan-7 C2D 0.020 -PCU plan-7 C3D 0.020 -PCU plan-7 C4D 0.020 -PCU plan-7 H2D 0.020 -PCU plan-7 H3D 0.020 -PCU plan-7 C5D 0.020 -PCU plan-8 C5D 0.020 -PCU plan-8 C1A 0.020 -PCU plan-8 C4D 0.020 -PCU plan-8 C6D 0.020 -PCU plan-8 C7D 0.020 -PCU plan-8 C0D 0.020 -PCU plan-8 C8D 0.020 -PCU plan-8 NPD 0.020 -PCU plan-8 C9D 0.020 -PCU plan-8 H7D 0.020 -PCU plan-8 H8D 0.020 -PCU plan-8 CMD 0.020 -PCU plan-8 H9D 0.020 -PCU plan-8 H0D 0.020 +PCU plan-33 CU 0.060 +PCU plan-33 NA 0.060 +PCU plan-33 C1A 0.060 +PCU plan-33 C4A 0.060 +PCU plan-34 CU 0.060 +PCU plan-34 NB 0.060 +PCU plan-34 C1B 0.060 +PCU plan-34 C4B 0.060 +PCU plan-35 CU 0.060 +PCU plan-35 NC 0.060 +PCU plan-35 C1C 0.060 +PCU plan-35 C4C 0.060 +PCU plan-36 CU 0.060 +PCU plan-36 ND 0.060 +PCU plan-36 C1D 0.060 +PCU plan-36 C4D 0.060 +PCU plan-1 C1A 0.020 +PCU plan-1 C2A 0.020 +PCU plan-1 C3A 0.020 +PCU plan-1 C4A 0.020 +PCU plan-1 C5A 0.020 +PCU plan-1 C5D 0.020 +PCU plan-1 H2A 0.020 +PCU plan-1 H3A 0.020 +PCU plan-1 NA 0.020 +PCU plan-2 C1B 0.020 +PCU plan-2 C2B 0.020 +PCU plan-2 C3B 0.020 +PCU plan-2 C4B 0.020 +PCU plan-2 C5A 0.020 +PCU plan-2 C5B 0.020 +PCU plan-2 H2B 0.020 +PCU plan-2 H3B 0.020 +PCU plan-2 NB 0.020 +PCU plan-3 C1C 0.020 +PCU plan-3 C2C 0.020 +PCU plan-3 C3C 0.020 +PCU plan-3 C4C 0.020 +PCU plan-3 C5B 0.020 +PCU plan-3 C5C 0.020 +PCU plan-3 H2C 0.020 +PCU plan-3 H3C 0.020 +PCU plan-3 NC 0.020 +PCU plan-4 C1D 0.020 +PCU plan-4 C2D 0.020 +PCU plan-4 C3D 0.020 +PCU plan-4 C4D 0.020 +PCU plan-4 C5C 0.020 +PCU plan-4 C5D 0.020 +PCU plan-4 H2D 0.020 +PCU plan-4 H3D 0.020 +PCU plan-4 ND 0.020 +PCU plan-5 C1B 0.020 +PCU plan-5 C4A 0.020 +PCU plan-5 C5A 0.020 +PCU plan-5 C6A 0.020 +PCU plan-6 C0A 0.020 +PCU plan-6 C5A 0.020 +PCU plan-6 C6A 0.020 +PCU plan-6 C7A 0.020 +PCU plan-7 C6A 0.020 +PCU plan-7 C7A 0.020 +PCU plan-7 C8A 0.020 +PCU plan-7 H7A 0.020 +PCU plan-8 C7A 0.020 +PCU plan-8 C8A 0.020 +PCU plan-8 H8A 0.020 +PCU plan-8 NPA 0.020 +PCU plan-9 C8A 0.020 +PCU plan-9 C9A 0.020 +PCU plan-9 CMA 0.020 +PCU plan-9 NPA 0.020 +PCU plan-10 C0A 0.020 +PCU plan-10 C9A 0.020 +PCU plan-10 H9A 0.020 +PCU plan-10 NPA 0.020 +PCU plan-11 C0A 0.020 +PCU plan-11 C6A 0.020 +PCU plan-11 C9A 0.020 +PCU plan-11 H0A 0.020 +PCU plan-12 C1C 0.020 +PCU plan-12 C4B 0.020 +PCU plan-12 C5B 0.020 +PCU plan-12 C6B 0.020 +PCU plan-13 C0B 0.020 +PCU plan-13 C5B 0.020 +PCU plan-13 C6B 0.020 +PCU plan-13 C7B 0.020 +PCU plan-14 C6B 0.020 +PCU plan-14 C7B 0.020 +PCU plan-14 C8B 0.020 +PCU plan-14 H7B 0.020 +PCU plan-15 C7B 0.020 +PCU plan-15 C8B 0.020 +PCU plan-15 H8B 0.020 +PCU plan-15 NPB 0.020 +PCU plan-16 C8B 0.020 +PCU plan-16 C9B 0.020 +PCU plan-16 CMB 0.020 +PCU plan-16 NPB 0.020 +PCU plan-17 C0B 0.020 +PCU plan-17 C9B 0.020 +PCU plan-17 H9B 0.020 +PCU plan-17 NPB 0.020 +PCU plan-18 C0B 0.020 +PCU plan-18 C6B 0.020 +PCU plan-18 C9B 0.020 +PCU plan-18 H0B 0.020 +PCU plan-19 C1D 0.020 +PCU plan-19 C4C 0.020 +PCU plan-19 C5C 0.020 +PCU plan-19 C6C 0.020 +PCU plan-20 C0C 0.020 +PCU plan-20 C5C 0.020 +PCU plan-20 C6C 0.020 +PCU plan-20 C7C 0.020 +PCU plan-21 C6C 0.020 +PCU plan-21 C7C 0.020 +PCU plan-21 C8C 0.020 +PCU plan-21 H7C 0.020 +PCU plan-22 C7C 0.020 +PCU plan-22 C8C 0.020 +PCU plan-22 H8C 0.020 +PCU plan-22 NPC 0.020 +PCU plan-23 C8C 0.020 +PCU plan-23 C9C 0.020 +PCU plan-23 CMC 0.020 +PCU plan-23 NPC 0.020 +PCU plan-24 C0C 0.020 +PCU plan-24 C9C 0.020 +PCU plan-24 H9C 0.020 +PCU plan-24 NPC 0.020 +PCU plan-25 C0C 0.020 +PCU plan-25 C6C 0.020 +PCU plan-25 C9C 0.020 +PCU plan-25 H0C 0.020 +PCU plan-26 C1A 0.020 +PCU plan-26 C4D 0.020 +PCU plan-26 C5D 0.020 +PCU plan-26 C6D 0.020 +PCU plan-27 C0D 0.020 +PCU plan-27 C5D 0.020 +PCU plan-27 C6D 0.020 +PCU plan-27 C7D 0.020 +PCU plan-28 C6D 0.020 +PCU plan-28 C7D 0.020 +PCU plan-28 C8D 0.020 +PCU plan-28 H7D 0.020 +PCU plan-29 C7D 0.020 +PCU plan-29 C8D 0.020 +PCU plan-29 H8D 0.020 +PCU plan-29 NPD 0.020 +PCU plan-30 C8D 0.020 +PCU plan-30 C9D 0.020 +PCU plan-30 CMD 0.020 +PCU plan-30 NPD 0.020 +PCU plan-31 C0D 0.020 +PCU plan-31 C9D 0.020 +PCU plan-31 H9D 0.020 +PCU plan-31 NPD 0.020 +PCU plan-32 C0D 0.020 +PCU plan-32 C6D 0.020 +PCU plan-32 C9D 0.020 +PCU plan-32 H0D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PCU ring-1 NA YES +PCU ring-1 C1A YES +PCU ring-1 C2A YES +PCU ring-1 C3A YES +PCU ring-1 C4A YES +PCU ring-2 C6A NO +PCU ring-2 C7A NO +PCU ring-2 C8A NO +PCU ring-2 NPA NO +PCU ring-2 C9A NO +PCU ring-2 C0A NO +PCU ring-3 NB YES +PCU ring-3 C1B YES +PCU ring-3 C2B YES +PCU ring-3 C3B YES +PCU ring-3 C4B YES +PCU ring-4 C6B NO +PCU ring-4 C7B NO +PCU ring-4 C8B NO +PCU ring-4 NPB NO +PCU ring-4 C9B NO +PCU ring-4 C0B NO +PCU ring-5 NC YES +PCU ring-5 C1C YES +PCU ring-5 C2C YES +PCU ring-5 C3C YES +PCU ring-5 C4C YES +PCU ring-6 C6C NO +PCU ring-6 C7C NO +PCU ring-6 C8C NO +PCU ring-6 NPC NO +PCU ring-6 C9C NO +PCU ring-6 C0C NO +PCU ring-7 ND YES +PCU ring-7 C1D YES +PCU ring-7 C2D YES +PCU ring-7 C3D YES +PCU ring-7 C4D YES +PCU ring-8 C6D NO +PCU ring-8 C7D NO +PCU ring-8 C8D NO +PCU ring-8 NPD NO +PCU ring-8 C9D NO +PCU ring-8 C0D NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PCU acedrg 311 'dictionary generator' +PCU 'acedrg_database' 12 'data source' +PCU rdkit 2019.09.1 'Chemoinformatics tool' +PCU servalcat 0.4.93 'optimization tool' +PCU metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/PDV.cif b/p/PDV.cif index 84d317281..cc7da7d34 100644 --- a/p/PDV.cif +++ b/p/PDV.cif @@ -7,28 +7,29 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PDV PDV 'Divanadate ion ' NON-POLYMER 10 9 . +PDV PDV "Divanadate ion" NON-POLYMER 8 7 . data_comp_PDV loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PDV O2 O O -1.000 0.000 0.000 0.000 -PDV V1 V V 0.000 -1.326 1.264 -0.130 -PDV O3 O O2 0.000 -2.647 0.831 -1.338 -PDV O1 O O -1.000 -0.683 2.973 -0.316 -PDV O4 O O2 0.000 -2.636 1.098 1.154 -PDV V2 V V 0.000 -3.543 -0.037 0.019 -PDV O7 O O -1.000 -2.779 -1.500 0.833 -PDV O5 O O -1.000 -4.393 -1.123 -1.197 -PDV O6 O OH1 0.000 -5.157 0.609 0.616 -PDV HO6 H H 0.000 -5.128 1.278 1.273 +PDV V2 V2 V V 9.00 9.672 -2.892 9.558 +PDV V1 V1 V V 8.00 8.853 -2.802 7.106 +PDV O7 O7 O O -1 8.477 -2.981 11.070 +PDV O3 O3 O O -2 10.129 -2.177 7.903 +PDV O6 O6 O O -1 10.648 -4.161 9.735 +PDV O5 O5 O O -1 10.604 -1.437 10.417 +PDV O4 O4 O O -2 8.298 -3.507 8.466 +PDV O1 O1 O O -1 8.972 -4.256 6.402 +PDV O2 O2 O O -1 7.479 -1.953 6.985 +PDV HO6 HO6 H H 0 10.173 -4.878 9.834 loop_ _chem_comp_tree.comp_id @@ -36,37 +37,51 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -PDV O2 n/a V1 START -PDV V1 O2 O4 . -PDV O3 V1 . . -PDV O1 V1 . . -PDV O4 V1 V2 . -PDV V2 O4 O6 . -PDV O7 V2 . . -PDV O5 V2 . . -PDV O6 V2 HO6 . -PDV HO6 O6 . END -PDV V2 O3 . ADD +PDV O2 n/a V1 START +PDV V1 O2 O4 . +PDV O3 V1 . . +PDV O1 V1 . . +PDV O4 V1 V2 . +PDV V2 O4 O6 . +PDV O7 V2 . . +PDV O5 V2 . . +PDV O6 V2 HO6 . +PDV HO6 O6 . END +PDV V2 O3 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PDV O7 O +PDV O3 O +PDV O6 O(H) +PDV O5 O +PDV O4 O +PDV O1 O +PDV O2 O +PDV HO6 H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PDV O7 V2 single 1.910 0.020 1.910 0.020 -PDV O5 V2 single 1.910 0.020 1.910 0.020 -PDV O6 V2 single 2.105 0.020 2.105 0.020 -PDV V2 O3 single 2.004 0.020 2.004 0.020 -PDV V2 O4 single 2.004 0.020 2.004 0.020 -PDV O3 V1 single 2.004 0.020 2.004 0.020 -PDV O4 V1 single 2.004 0.020 2.004 0.020 -PDV O1 V1 single 1.910 0.020 1.910 0.020 -PDV V1 O2 single 1.910 0.020 1.910 0.020 -PDV HO6 O6 single 0.970 0.012 0.967 0.020 +PDV V2 O7 SINGLE n 1.93 0.06 1.93 0.06 +PDV V2 O5 SINGLE n 1.93 0.06 1.93 0.06 +PDV V2 O6 SINGLE n 1.61 0.03 1.61 0.03 +PDV O3 V2 SINGLE n 1.93 0.06 1.93 0.06 +PDV O4 V2 SINGLE n 1.93 0.06 1.93 0.06 +PDV V1 O3 SINGLE n 1.62 0.02 1.62 0.02 +PDV V1 O4 SINGLE n 1.62 0.02 1.62 0.02 +PDV O1 V1 SINGLE n 1.62 0.02 1.62 0.02 +PDV O2 V1 SINGLE n 1.62 0.02 1.62 0.02 +PDV O6 HO6 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -75,53 +90,33 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PDV O2 V1 O3 113.748 3.000 -PDV O2 V1 O1 113.265 3.000 -PDV O2 V1 O4 113.736 3.000 -PDV O3 V1 O1 113.790 3.000 -PDV O3 V1 O4 85.773 3.000 -PDV O1 V1 O4 113.787 3.000 -PDV V1 O3 V2 120.000 3.000 -PDV V1 O4 V2 120.000 3.000 -PDV O4 V2 O7 90.000 3.000 -PDV O4 V2 O5 180.000 3.000 -PDV O4 V2 O6 90.000 3.000 -PDV O4 V2 O3 90.000 3.000 -PDV O7 V2 O5 90.000 3.000 -PDV O7 V2 O6 120.000 3.000 -PDV O5 V2 O6 90.000 3.000 -PDV O7 V2 O3 120.000 3.000 -PDV O5 V2 O3 90.000 3.000 -PDV O6 V2 O3 120.000 3.000 -PDV V2 O6 HO6 120.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -PDV var_1 O2 V1 O3 V2 89.015 20.000 1 -PDV var_2 O2 V1 O4 V2 -89.037 20.000 1 -PDV var_3 V1 O4 V2 O3 0.000 20.000 1 -PDV var_4 V1 O3 V2 O4 0.000 20.000 1 -PDV var_5 HO6 O6 V2 O4 0.000 20.000 1 +PDV V2 O6 HO6 109.47 5.0 +PDV V2 O3 V1 109.47 5.0 +PDV V2 O4 V1 109.47 5.0 +PDV O3 V1 O4 90.0 5.0 +PDV O3 V1 O1 120.0 5.0 +PDV O3 V1 O2 120.0 5.0 +PDV O4 V1 O1 90.0 5.0 +PDV O4 V1 O2 90.0 5.0 +PDV O1 V1 O2 120.0 5.0 +PDV O3 V2 O4 86.69 2.95 +PDV O3 V2 O5 86.69 2.95 +PDV O3 V2 O7 152.13 5.66 +PDV O3 V2 O6 103.81 3.11 +PDV O4 V2 O5 152.13 5.66 +PDV O4 V2 O7 86.69 2.95 +PDV O4 V2 O6 103.81 3.11 +PDV O5 V2 O7 86.69 2.95 +PDV O5 V2 O6 103.81 3.11 +PDV O7 V2 O6 103.81 3.11 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -PDV chir_01 V2 O4 O5 O7 cross3 O3 O6 . . . +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PDV acedrg 311 'dictionary generator' +PDV 'acedrg_database' 12 'data source' +PDV rdkit 2019.09.1 'Chemoinformatics tool' +PDV servalcat 0.4.93 'optimization tool' +PDV metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/PFC.cif b/p/PFC.cif index b7ee81f1f..4ef838758 100644 --- a/p/PFC.cif +++ b/p/PFC.cif @@ -7,122 +7,123 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PFC PFC 'PHENYLFERRICROCIN-IRON ' NON-POLYMER 104 56 . +PFC PFC PHENYLFERRICROCIN-IRON NON-POLYMER 103 55 . data_comp_PFC loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PFC O17 O O 0.000 0.000 0.000 0.000 -PFC C8 C C 0.000 -0.171 -1.234 0.059 -PFC C17 C CH2 0.000 0.846 -2.100 0.785 -PFC H172 H H 0.000 0.666 -1.932 1.849 -PFC H171 H H 0.000 1.822 -1.694 0.514 -PFC N9 N NH1 0.000 0.818 -3.534 0.505 -PFC H9 H H 0.000 0.599 -4.148 1.276 -PFC C2 C C 0.000 1.057 -4.102 -0.675 -PFC O2 O O 0.000 1.325 -3.413 -1.687 -PFC C11 C CH1 0.000 1.012 -5.627 -0.728 -PFC H11 H H 0.000 1.967 -5.977 -1.144 -PFC C38 C CH2 0.000 0.913 -6.141 0.720 -PFC H382 H H 0.000 -0.036 -5.777 1.117 -PFC H381 H H 0.000 1.737 -5.684 1.271 -PFC C39 C CR6 0.000 0.979 -7.639 0.866 -PFC C41 C CR16 0.000 1.306 -8.467 -0.209 -PFC H41 H H 0.000 1.524 -8.031 -1.175 -PFC C43 C CR16 0.000 1.353 -9.857 -0.048 -PFC H43 H H 0.000 1.614 -10.491 -0.886 -PFC C44 C CR16 0.000 1.064 -10.424 1.196 -PFC H44 H H 0.000 1.091 -11.499 1.322 -PFC C42 C CR16 0.000 0.741 -9.604 2.271 -PFC H42 H H 0.000 0.526 -10.038 3.239 -PFC C40 C CR16 0.000 0.694 -8.222 2.100 -PFC H40 H H 0.000 0.432 -7.591 2.939 -PFC N2 N NH1 0.000 -0.063 -6.145 -1.576 -PFC H2 H H 0.000 0.148 -6.920 -2.188 -PFC C5 C C 0.000 -1.304 -5.657 -1.591 -PFC O5 O O 0.000 -1.632 -4.710 -0.848 -PFC C14 C CH2 0.000 -2.301 -6.291 -2.536 -PFC H142 H H 0.000 -2.593 -7.250 -2.102 -PFC H141 H H 0.000 -1.784 -6.464 -3.482 -PFC N7 N NH1 0.000 -3.494 -5.478 -2.772 -PFC H7 H H 0.000 -3.860 -4.935 -2.003 -PFC C1 C C 0.000 -4.125 -5.412 -3.943 -PFC O1 O O 0.000 -3.692 -6.071 -4.911 -PFC N4 N NH1 0.000 -1.253 -1.753 -0.505 -PFC H4 H H 0.000 -1.415 -2.749 -0.465 -PFC C16 C CH1 0.000 -2.214 -0.884 -1.184 -PFC H16 H H 0.000 -2.133 0.129 -0.765 -PFC C24 C CH2 0.000 -1.913 -0.823 -2.683 -PFC H242 H H 0.000 -1.122 -0.081 -2.817 -PFC H241 H H 0.000 -2.823 -0.475 -3.176 -PFC C29 C CH2 0.000 -1.480 -2.140 -3.289 -PFC H292 H H 0.000 -2.247 -2.888 -3.080 -PFC H291 H H 0.000 -0.540 -2.445 -2.825 -PFC C34 C CH2 0.000 -1.288 -2.016 -4.789 -PFC H342 H H 0.000 -1.468 -2.992 -5.243 -PFC H341 H H 0.000 -0.257 -1.711 -4.981 -PFC N8 N N 0.000 -2.208 -1.028 -5.366 -PFC O14 O O2 0.000 -3.511 -1.435 -5.376 -PFC FE FE FE 0.000 -4.771 0.042 -5.754 -PFC O3 O O2 0.000 -5.208 -0.294 -7.721 -PFC C3 C C 0.000 -6.019 -1.216 -7.918 -PFC C36 C CH3 0.000 -6.366 -1.640 -9.280 -PFC H361 H H 0.000 -6.123 -2.661 -9.397 -PFC H362 H H 0.000 -7.402 -1.498 -9.433 -PFC H363 H H 0.000 -5.819 -1.059 -9.973 -PFC O6 O O2 0.000 -5.666 1.862 -5.677 -PFC C6 C C 0.000 -5.968 2.194 -4.506 -PFC C35 C CH3 0.000 -6.739 3.422 -4.244 -PFC H351 H H 0.000 -7.643 3.168 -3.758 -PFC H352 H H 0.000 -6.170 4.065 -3.628 -PFC H353 H H 0.000 -6.950 3.902 -5.163 -PFC O8 O O2 0.000 -2.959 0.843 -6.308 -PFC C9 C C 0.000 -1.984 0.185 -5.881 -PFC C37 C CH3 0.000 -0.605 0.723 -5.931 -PFC H371 H H 0.000 -0.219 0.784 -4.948 -PFC H372 H H 0.000 0.000 0.079 -6.512 -PFC H373 H H 0.000 -0.622 1.686 -6.367 -PFC O10 O O2 0.000 -6.188 -1.340 -5.640 -PFC N5 N N 0.000 -6.586 -1.806 -6.866 -PFC C30 C CH2 0.000 -7.555 -2.911 -6.809 -PFC H302 H H 0.000 -7.552 -3.401 -7.785 -PFC H301 H H 0.000 -8.539 -2.475 -6.625 -PFC C25 C CH2 0.000 -7.236 -3.940 -5.716 -PFC H252 H H 0.000 -7.735 -4.869 -6.001 -PFC H251 H H 0.000 -7.673 -3.563 -4.789 -PFC C18 C CH2 0.000 -5.741 -4.205 -5.507 -PFC H182 H H 0.000 -5.202 -3.304 -5.809 -PFC H181 H H 0.000 -5.459 -5.033 -6.161 -PFC C10 C CH1 0.000 -5.387 -4.552 -4.057 -PFC H10 H H 0.000 -6.226 -5.113 -3.622 -PFC N1 N NH1 0.000 -5.203 -3.337 -3.283 -PFC H1 H H 0.000 -4.450 -2.706 -3.518 -PFC C4 C C 0.000 -6.008 -3.041 -2.272 -PFC O4 O O 0.000 -6.805 -3.902 -1.843 -PFC O11 O O2 0.000 -4.861 0.304 -3.807 -PFC N6 N N 0.000 -5.585 1.416 -3.480 -PFC C32 C CH2 0.000 -5.823 1.553 -2.037 -PFC H322 H H 0.000 -6.040 2.600 -1.815 -PFC H321 H H 0.000 -4.922 1.248 -1.501 -PFC C27 C CH2 0.000 -7.003 0.681 -1.595 -PFC H272 H H 0.000 -7.929 1.188 -1.871 -PFC H271 H H 0.000 -6.961 0.569 -0.509 -PFC C21 C CH2 0.000 -6.959 -0.705 -2.256 -PFC H212 H H 0.000 -6.736 -0.548 -3.314 -PFC H211 H H 0.000 -7.955 -1.139 -2.156 -PFC C13 C CH1 0.000 -5.919 -1.658 -1.649 -PFC H13 H H 0.000 -6.105 -1.743 -0.569 -PFC N3 N NH1 0.000 -4.565 -1.166 -1.856 -PFC H3 H H 0.000 -4.340 -0.646 -2.692 -PFC C7 C C 0.000 -3.625 -1.401 -0.948 -PFC O7 O O 0.000 -3.905 -2.040 0.086 +PFC FE FE FE FE 3.00 82.221 73.735 51.721 +PFC C1 C1 C C 0 84.239 70.054 55.493 +PFC C2 C2 C C 0 85.061 73.997 60.354 +PFC C3 C3 C C 0 83.317 71.854 50.123 +PFC C4 C4 C C 0 80.860 70.443 55.305 +PFC C5 C5 C C 0 84.643 71.200 58.940 +PFC C6 C6 C C 0 79.632 74.434 51.185 +PFC C7 C7 C C 0 80.983 73.144 57.008 +PFC C8 C8 C C 0 82.466 75.685 59.279 +PFC C9 C9 C C 0 83.919 75.483 52.847 +PFC C10 C10 C CH1 0 83.107 69.670 54.527 +PFC C11 C11 C CH1 0 85.731 72.658 60.720 +PFC C13 C13 C CH1 0 79.872 71.615 55.389 +PFC C14 C14 C CH2 0 84.953 70.129 57.901 +PFC C16 C16 C CH1 0 81.721 74.479 57.227 +PFC C17 C17 C CH2 0 83.148 75.568 60.633 +PFC C18 C18 C CH2 0 83.548 69.539 53.057 +PFC C21 C21 C CH2 0 79.070 71.716 54.078 +PFC C24 C24 C CH2 0 82.853 74.823 56.238 +PFC C25 C25 C CH2 0 82.519 68.967 52.046 +PFC C27 C27 C CH2 0 78.091 72.899 53.877 +PFC C29 C29 C CH2 0 83.930 73.754 55.947 +PFC C30 C30 C CH2 0 81.938 69.815 50.889 +PFC C32 C32 C CH2 0 78.634 74.310 53.555 +PFC C34 C34 C CH2 0 84.850 73.986 54.734 +PFC N1 N1 N NH1 0 82.025 70.640 54.651 +PFC N2 N2 N NH1 0 85.709 71.672 59.640 +PFC N3 N3 N NH1 0 80.593 72.827 55.758 +PFC N4 N4 N NH1 0 82.248 74.532 58.585 +PFC N5 N5 N NH0 0 82.337 71.224 50.812 +PFC N6 N6 N NH0 0 79.690 74.352 52.536 +PFC N7 N7 N NH1 0 83.979 69.981 56.814 +PFC N8 N8 N NH0 0 84.138 74.310 53.491 +PFC N9 N9 N NH1 0 83.853 74.308 60.869 +PFC O1 O1 O O 0 85.332 70.441 55.044 +PFC O2 O2 O O 0 85.676 74.743 59.579 +PFC O3 O3 O O 0 83.385 73.081 50.195 +PFC O4 O4 O O 0 80.548 69.366 55.836 +PFC O5 O5 O O 0 83.469 71.575 59.119 +PFC O6 O6 O O 0 80.690 74.421 50.554 +PFC O7 O7 O O 0 80.771 72.403 57.983 +PFC O8 O8 O O 0 83.224 75.468 51.830 +PFC O10 O10 O OC -1 81.540 71.905 51.580 +PFC O11 O11 O OC -1 80.853 74.309 53.134 +PFC O14 O14 O OC -1 83.661 73.199 52.999 +PFC O17 O17 O O 0 82.130 76.814 58.870 +PFC C35 C35 C CH3 0 78.321 74.555 50.415 +PFC C36 C36 C CH3 0 84.345 71.109 49.280 +PFC C37 C37 C CH3 0 84.494 76.815 53.314 +PFC C38 C38 C CH2 0 85.284 72.017 62.066 +PFC C39 C39 C CR6 0 85.993 70.834 62.695 +PFC C40 C40 C CR16 0 85.325 70.072 63.650 +PFC C41 C41 C CR16 0 87.308 70.476 62.388 +PFC C42 C42 C CR16 0 85.935 68.988 64.258 +PFC C43 C43 C CR16 0 87.911 69.388 63.001 +PFC C44 C44 C CR16 0 87.225 68.648 63.934 +PFC H10 H10 H H 0 82.763 68.782 54.816 +PFC H11 H11 H H 0 86.681 72.912 60.845 +PFC H13 H13 H H 0 79.228 71.412 56.120 +PFC H142 H142 H H 0 85.029 69.270 58.370 +PFC H141 H141 H H 0 85.836 70.321 57.518 +PFC H16 H16 H H 0 81.035 75.196 57.149 +PFC H172 H172 H H 0 82.467 75.685 61.331 +PFC H171 H171 H H 0 83.786 76.309 60.721 +PFC H182 H182 H H 0 84.339 68.960 53.033 +PFC H181 H181 H H 0 83.836 70.422 52.750 +PFC H212 H212 H H 0 78.553 70.889 53.985 +PFC H211 H211 H H 0 79.706 71.730 53.342 +PFC H242 H242 H H 0 83.311 75.623 56.567 +PFC H241 H241 H H 0 82.433 75.071 55.389 +PFC H252 H252 H H 0 81.753 68.618 52.554 +PFC H251 H251 H H 0 82.928 68.173 51.637 +PFC H272 H272 H H 0 77.538 72.975 54.686 +PFC H271 H271 H H 0 77.472 72.654 53.156 +PFC H292 H292 H H 0 83.492 72.885 55.820 +PFC H291 H291 H H 0 84.499 73.666 56.742 +PFC H302 H302 H H 0 80.974 69.774 50.956 +PFC H301 H301 H H 0 82.174 69.380 50.062 +PFC H322 H322 H H 0 78.975 74.692 54.376 +PFC H321 H321 H H 0 77.896 74.860 53.272 +PFC H342 H342 H H 0 85.372 73.185 54.596 +PFC H341 H341 H H 0 85.465 74.693 54.951 +PFC H1 H1 H H 0 82.138 71.418 54.265 +PFC H2 H2 H H 0 86.505 71.365 59.448 +PFC H3 H3 H H 0 80.829 73.366 55.120 +PFC H4 H4 H H 0 82.412 73.771 58.978 +PFC H7 H7 H H 0 83.142 69.834 57.074 +PFC H9 H9 H H 0 83.388 73.738 61.356 +PFC H353 H353 H H 0 77.577 74.279 50.967 +PFC H352 H352 H H 0 78.356 73.990 49.630 +PFC H351 H351 H H 0 78.193 75.476 50.140 +PFC H363 H363 H H 0 84.470 70.211 49.619 +PFC H362 H362 H H 0 85.192 71.579 49.315 +PFC H361 H361 H H 0 84.041 71.068 48.361 +PFC H373 H373 H H 0 84.655 76.798 54.267 +PFC H372 H372 H H 0 83.864 77.524 53.115 +PFC H371 H371 H H 0 85.326 76.989 52.847 +PFC H382 H382 H H 0 84.346 71.761 61.957 +PFC H381 H381 H H 0 85.275 72.734 62.733 +PFC H40 H40 H H 0 84.437 70.295 63.880 +PFC H41 H41 H H 0 87.795 70.972 61.751 +PFC H42 H42 H H 0 85.461 68.481 64.898 +PFC H43 H43 H H 0 88.798 69.156 62.777 +PFC H44 H44 H H 0 87.639 67.909 64.350 loop_ _chem_comp_tree.comp_id @@ -130,237 +131,346 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -PFC O17 n/a C8 START -PFC C8 O17 N4 . -PFC C17 C8 N9 . -PFC H172 C17 . . -PFC H171 C17 . . -PFC N9 C17 C2 . -PFC H9 N9 . . -PFC C2 N9 C11 . -PFC O2 C2 . . -PFC C11 C2 N2 . -PFC H11 C11 . . -PFC C38 C11 C39 . -PFC H382 C38 . . -PFC H381 C38 . . -PFC C39 C38 C41 . -PFC C41 C39 C43 . -PFC H41 C41 . . -PFC C43 C41 C44 . -PFC H43 C43 . . -PFC C44 C43 C42 . -PFC H44 C44 . . -PFC C42 C44 C40 . -PFC H42 C42 . . -PFC C40 C42 H40 . -PFC H40 C40 . . -PFC N2 C11 C5 . -PFC H2 N2 . . -PFC C5 N2 C14 . -PFC O5 C5 . . -PFC C14 C5 N7 . -PFC H142 C14 . . -PFC H141 C14 . . -PFC N7 C14 C1 . -PFC H7 N7 . . -PFC C1 N7 O1 . -PFC O1 C1 . . -PFC N4 C8 C16 . -PFC H4 N4 . . -PFC C16 N4 C24 . -PFC H16 C16 . . -PFC C24 C16 C29 . -PFC H242 C24 . . -PFC H241 C24 . . -PFC C29 C24 C34 . -PFC H292 C29 . . -PFC H291 C29 . . -PFC C34 C29 N8 . -PFC H342 C34 . . -PFC H341 C34 . . -PFC N8 C34 O14 . -PFC O14 N8 FE . -PFC FE O14 O11 . -PFC O3 FE C3 . -PFC C3 O3 C36 . -PFC C36 C3 H363 . -PFC H361 C36 . . -PFC H362 C36 . . -PFC H363 C36 . . -PFC O6 FE C6 . -PFC C6 O6 C35 . -PFC C35 C6 H353 . -PFC H351 C35 . . -PFC H352 C35 . . -PFC H353 C35 . . -PFC O8 FE C9 . -PFC C9 O8 C37 . -PFC C37 C9 H373 . -PFC H371 C37 . . -PFC H372 C37 . . -PFC H373 C37 . . -PFC O10 FE N5 . -PFC N5 O10 C30 . -PFC C30 N5 C25 . -PFC H302 C30 . . -PFC H301 C30 . . -PFC C25 C30 C18 . -PFC H252 C25 . . -PFC H251 C25 . . -PFC C18 C25 C10 . -PFC H182 C18 . . -PFC H181 C18 . . -PFC C10 C18 N1 . -PFC H10 C10 . . -PFC N1 C10 C4 . -PFC H1 N1 . . -PFC C4 N1 O4 . -PFC O4 C4 . . -PFC O11 FE N6 . -PFC N6 O11 C32 . -PFC C32 N6 C27 . -PFC H322 C32 . . -PFC H321 C32 . . -PFC C27 C32 C21 . -PFC H272 C27 . . -PFC H271 C27 . . -PFC C21 C27 C13 . -PFC H212 C21 . . -PFC H211 C21 . . -PFC C13 C21 N3 . -PFC H13 C13 . . -PFC N3 C13 C7 . -PFC H3 N3 . . -PFC C7 N3 O7 . -PFC O7 C7 . END -PFC C1 C10 . ADD -PFC C3 N5 . ADD -PFC C4 C13 . ADD -PFC C6 N6 . ADD -PFC C7 C16 . ADD -PFC C9 N8 . ADD -PFC C39 C40 . ADD +PFC O17 n/a C8 START +PFC C8 O17 N4 . +PFC C17 C8 N9 . +PFC H172 C17 . . +PFC H171 C17 . . +PFC N9 C17 C2 . +PFC H9 N9 . . +PFC C2 N9 C11 . +PFC O2 C2 . . +PFC C11 C2 N2 . +PFC H11 C11 . . +PFC C38 C11 C39 . +PFC H382 C38 . . +PFC H381 C38 . . +PFC C39 C38 C41 . +PFC C41 C39 C43 . +PFC H41 C41 . . +PFC C43 C41 C44 . +PFC H43 C43 . . +PFC C44 C43 C42 . +PFC H44 C44 . . +PFC C42 C44 C40 . +PFC H42 C42 . . +PFC C40 C42 H40 . +PFC H40 C40 . . +PFC N2 C11 C5 . +PFC H2 N2 . . +PFC C5 N2 C14 . +PFC O5 C5 . . +PFC C14 C5 N7 . +PFC H142 C14 . . +PFC H141 C14 . . +PFC N7 C14 C1 . +PFC H7 N7 . . +PFC C1 N7 O1 . +PFC O1 C1 . . +PFC N4 C8 C16 . +PFC H4 N4 . . +PFC C16 N4 C24 . +PFC H16 C16 . . +PFC C24 C16 C29 . +PFC H242 C24 . . +PFC H241 C24 . . +PFC C29 C24 C34 . +PFC H292 C29 . . +PFC H291 C29 . . +PFC C34 C29 N8 . +PFC H342 C34 . . +PFC H341 C34 . . +PFC N8 C34 O14 . +PFC O14 N8 FE . +PFC FE O14 O11 . +PFC O3 FE C3 . +PFC C3 O3 C36 . +PFC C36 C3 H363 . +PFC H361 C36 . . +PFC H362 C36 . . +PFC H363 C36 . . +PFC O6 FE C6 . +PFC C6 O6 C35 . +PFC C35 C6 H353 . +PFC H351 C35 . . +PFC H352 C35 . . +PFC H353 C35 . . +PFC O8 FE C9 . +PFC C9 O8 C37 . +PFC C37 C9 H373 . +PFC H371 C37 . . +PFC H372 C37 . . +PFC H373 C37 . . +PFC O10 FE N5 . +PFC N5 O10 C30 . +PFC C30 N5 C25 . +PFC H302 C30 . . +PFC H301 C30 . . +PFC C25 C30 C18 . +PFC H252 C25 . . +PFC H251 C25 . . +PFC C18 C25 C10 . +PFC H182 C18 . . +PFC H181 C18 . . +PFC C10 C18 N1 . +PFC H10 C10 . . +PFC N1 C10 C4 . +PFC H1 N1 . . +PFC C4 N1 O4 . +PFC O4 C4 . . +PFC O11 FE N6 . +PFC N6 O11 C32 . +PFC C32 N6 C27 . +PFC H322 C32 . . +PFC H321 C32 . . +PFC C27 C32 C21 . +PFC H272 C27 . . +PFC H271 C27 . . +PFC C21 C27 C13 . +PFC H212 C21 . . +PFC H211 C21 . . +PFC C13 C21 N3 . +PFC H13 C13 . . +PFC N3 C13 C7 . +PFC H3 N3 . . +PFC C7 N3 O7 . +PFC O7 C7 . END +PFC C1 C10 . ADD +PFC C3 N5 . ADD +PFC C4 C13 . ADD +PFC C6 N6 . ADD +PFC C7 C16 . ADD +PFC C9 N8 . ADD +PFC C39 C40 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PFC C1 C(CCHN)(NCH)(O) +PFC C2 C(CCHN)(NCH)(O) +PFC C3 C(CH3)(NCO)(O) +PFC C4 C(CCHN)(NCH)(O) +PFC C5 C(CHHN)(NCH)(O) +PFC C6 C(CH3)(NCO)(O) +PFC C7 C(CCHN)(NCH)(O) +PFC C8 C(CHHN)(NCH)(O) +PFC C9 C(CH3)(NCO)(O) +PFC C10 C(CCHH)(CNO)(NCH)(H) +PFC C11 C(CC[6a]HH)(CNO)(NCH)(H) +PFC C13 C(CCHH)(CNO)(NCH)(H) +PFC C14 C(CNO)(NCH)(H)2 +PFC C16 C(CCHH)(CNO)(NCH)(H) +PFC C17 C(CNO)(NCH)(H)2 +PFC C18 C(CCHH)(CCHN)(H)2 +PFC C21 C(CCHH)(CCHN)(H)2 +PFC C24 C(CCHH)(CCHN)(H)2 +PFC C25 C(CCHH)(CHHN)(H)2 +PFC C27 C(CCHH)(CHHN)(H)2 +PFC C29 C(CCHH)(CHHN)(H)2 +PFC C30 C(CCHH)(NCO)(H)2 +PFC C32 C(CCHH)(NCO)(H)2 +PFC C34 C(CCHH)(NCO)(H)2 +PFC N1 N(CCCH)(CCO)(H) +PFC N2 N(CCCH)(CCO)(H) +PFC N3 N(CCCH)(CCO)(H) +PFC N4 N(CCCH)(CCO)(H) +PFC N5 N(CCHH)(CCO)(O) +PFC N6 N(CCHH)(CCO)(O) +PFC N7 N(CCHH)(CCO)(H) +PFC N8 N(CCHH)(CCO)(O) +PFC N9 N(CCHH)(CCO)(H) +PFC O1 O(CCN) +PFC O2 O(CCN) +PFC O3 O(CCN) +PFC O4 O(CCN) +PFC O5 O(CCN) +PFC O6 O(CCN) +PFC O7 O(CCN) +PFC O8 O(CCN) +PFC O10 O(NCC) +PFC O11 O(NCC) +PFC O14 O(NCC) +PFC O17 O(CCN) +PFC C35 C(CNO)(H)3 +PFC C36 C(CNO)(H)3 +PFC C37 C(CNO)(H)3 +PFC C38 C(C[6a]C[6a]2)(CCHN)(H)2 +PFC C39 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +PFC C40 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +PFC C41 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +PFC C42 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +PFC C43 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +PFC C44 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +PFC H10 H(CCCN) +PFC H11 H(CCCN) +PFC H13 H(CCCN) +PFC H142 H(CCHN) +PFC H141 H(CCHN) +PFC H16 H(CCCN) +PFC H172 H(CCHN) +PFC H171 H(CCHN) +PFC H182 H(CCCH) +PFC H181 H(CCCH) +PFC H212 H(CCCH) +PFC H211 H(CCCH) +PFC H242 H(CCCH) +PFC H241 H(CCCH) +PFC H252 H(CCCH) +PFC H251 H(CCCH) +PFC H272 H(CCCH) +PFC H271 H(CCCH) +PFC H292 H(CCCH) +PFC H291 H(CCCH) +PFC H302 H(CCHN) +PFC H301 H(CCHN) +PFC H322 H(CCHN) +PFC H321 H(CCHN) +PFC H342 H(CCHN) +PFC H341 H(CCHN) +PFC H1 H(NCC) +PFC H2 H(NCC) +PFC H3 H(NCC) +PFC H4 H(NCC) +PFC H7 H(NCC) +PFC H9 H(NCC) +PFC H353 H(CCHH) +PFC H352 H(CCHH) +PFC H351 H(CCHH) +PFC H363 H(CCHH) +PFC H362 H(CCHH) +PFC H361 H(CCHH) +PFC H373 H(CCHH) +PFC H372 H(CCHH) +PFC H371 H(CCHH) +PFC H382 H(CC[6a]CH) +PFC H381 H(CC[6a]CH) +PFC H40 H(C[6a]C[6a]2) +PFC H41 H(C[6a]C[6a]2) +PFC H42 H(C[6a]C[6a]2) +PFC H43 H(C[6a]C[6a]2) +PFC H44 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PFC C1 C10 single 1.500 0.020 1.500 0.020 -PFC C1 N7 single 1.330 0.020 1.330 0.020 -PFC O1 C1 double 1.220 0.020 1.220 0.020 -PFC C11 C2 single 1.500 0.020 1.500 0.020 -PFC C2 N9 single 1.330 0.020 1.330 0.020 -PFC O2 C2 double 1.220 0.020 1.220 0.020 -PFC C3 N5 single 1.330 0.020 1.330 0.020 -PFC C3 O3 double 1.454 0.020 1.454 0.020 -PFC C36 C3 single 1.500 0.020 1.500 0.020 -PFC C4 C13 single 1.500 0.020 1.500 0.020 -PFC C4 N1 single 1.330 0.020 1.330 0.020 -PFC O4 C4 double 1.220 0.020 1.220 0.020 -PFC C14 C5 single 1.510 0.020 1.510 0.020 -PFC C5 N2 single 1.330 0.020 1.330 0.020 -PFC O5 C5 double 1.220 0.020 1.220 0.020 -PFC C6 N6 single 1.330 0.020 1.330 0.020 -PFC C6 O6 double 1.454 0.020 1.454 0.020 -PFC C35 C6 single 1.500 0.020 1.500 0.020 -PFC C7 C16 single 1.500 0.020 1.500 0.020 -PFC C7 N3 single 1.330 0.020 1.330 0.020 -PFC O7 C7 double 1.220 0.020 1.220 0.020 -PFC C17 C8 single 1.510 0.020 1.510 0.020 -PFC N4 C8 single 1.330 0.020 1.330 0.020 -PFC C8 O17 double 1.220 0.020 1.220 0.020 -PFC C9 N8 single 1.330 0.020 1.330 0.020 -PFC C9 O8 double 1.454 0.020 1.454 0.020 -PFC C37 C9 single 1.500 0.020 1.500 0.020 -PFC C10 C18 single 1.524 0.020 1.524 0.020 -PFC N1 C10 single 1.450 0.020 1.450 0.020 -PFC H10 C10 single 1.089 0.010 0.989 0.005 -PFC N2 C11 single 1.450 0.020 1.450 0.020 -PFC C38 C11 single 1.524 0.020 1.524 0.020 -PFC H11 C11 single 1.089 0.010 0.989 0.005 -PFC C13 C21 single 1.524 0.020 1.524 0.020 -PFC N3 C13 single 1.450 0.020 1.450 0.020 -PFC H13 C13 single 1.089 0.010 0.989 0.005 -PFC N7 C14 single 1.450 0.020 1.450 0.020 -PFC H142 C14 single 1.089 0.010 0.989 0.005 -PFC H141 C14 single 1.089 0.010 0.989 0.005 -PFC C24 C16 single 1.524 0.020 1.524 0.020 -PFC C16 N4 single 1.450 0.020 1.450 0.020 -PFC H16 C16 single 1.089 0.010 0.989 0.005 -PFC N9 C17 single 1.450 0.020 1.450 0.020 -PFC H172 C17 single 1.089 0.010 0.989 0.005 -PFC H171 C17 single 1.089 0.010 0.989 0.005 -PFC C18 C25 single 1.524 0.020 1.524 0.020 -PFC H182 C18 single 1.089 0.010 0.989 0.005 -PFC H181 C18 single 1.089 0.010 0.989 0.005 -PFC C21 C27 single 1.524 0.020 1.524 0.020 -PFC H212 C21 single 1.089 0.010 0.989 0.005 -PFC H211 C21 single 1.089 0.010 0.989 0.005 -PFC C29 C24 single 1.524 0.020 1.524 0.020 -PFC H242 C24 single 1.089 0.010 0.989 0.005 -PFC H241 C24 single 1.089 0.010 0.989 0.005 -PFC C25 C30 single 1.524 0.020 1.524 0.020 -PFC H252 C25 single 1.089 0.010 0.989 0.005 -PFC H251 C25 single 1.089 0.010 0.989 0.005 -PFC C27 C32 single 1.524 0.020 1.524 0.020 -PFC H272 C27 single 1.089 0.010 0.989 0.005 -PFC H271 C27 single 1.089 0.010 0.989 0.005 -PFC C34 C29 single 1.524 0.020 1.524 0.020 -PFC H292 C29 single 1.089 0.010 0.989 0.005 -PFC H291 C29 single 1.089 0.010 0.989 0.005 -PFC C30 N5 single 1.455 0.020 1.455 0.020 -PFC H302 C30 single 1.089 0.010 0.989 0.005 -PFC H301 C30 single 1.089 0.010 0.989 0.005 -PFC C32 N6 single 1.455 0.020 1.455 0.020 -PFC H322 C32 single 1.089 0.010 0.989 0.005 -PFC H321 C32 single 1.089 0.010 0.989 0.005 -PFC N8 C34 single 1.455 0.020 1.455 0.020 -PFC H342 C34 single 1.089 0.010 0.989 0.005 -PFC H341 C34 single 1.089 0.010 0.989 0.005 -PFC O3 FE single 1.870 0.020 1.870 0.020 -PFC O6 FE single 1.870 0.020 1.870 0.020 -PFC O8 FE single 1.870 0.020 1.870 0.020 -PFC O10 FE single 1.870 0.020 1.870 0.020 -PFC O11 FE single 1.870 0.020 1.870 0.020 -PFC FE O14 single 1.870 0.020 1.870 0.020 -PFC H1 N1 single 1.016 0.010 0.899 0.007 -PFC H2 N2 single 1.016 0.010 0.899 0.007 -PFC H3 N3 single 1.016 0.010 0.899 0.007 -PFC H4 N4 single 1.016 0.010 0.899 0.007 -PFC N5 O10 single 1.255 0.020 1.255 0.020 -PFC N6 O11 single 1.255 0.020 1.255 0.020 -PFC H7 N7 single 1.016 0.010 0.899 0.007 -PFC O14 N8 single 1.255 0.020 1.255 0.020 -PFC H9 N9 single 1.016 0.010 0.899 0.007 -PFC H353 C35 single 1.089 0.010 0.989 0.005 -PFC H352 C35 single 1.089 0.010 0.989 0.005 -PFC H351 C35 single 1.089 0.010 0.989 0.005 -PFC H363 C36 single 1.089 0.010 0.989 0.005 -PFC H362 C36 single 1.089 0.010 0.989 0.005 -PFC H361 C36 single 1.089 0.010 0.989 0.005 -PFC H373 C37 single 1.089 0.010 0.989 0.005 -PFC H372 C37 single 1.089 0.010 0.989 0.005 -PFC H371 C37 single 1.089 0.010 0.989 0.005 -PFC C39 C38 single 1.511 0.020 1.511 0.020 -PFC H382 C38 single 1.089 0.010 0.989 0.005 -PFC H381 C38 single 1.089 0.010 0.989 0.005 -PFC C39 C40 double 1.390 0.020 1.390 0.020 -PFC C41 C39 single 1.390 0.020 1.390 0.020 -PFC C40 C42 single 1.390 0.020 1.390 0.020 -PFC H40 C40 single 1.082 0.013 0.975 0.010 -PFC C43 C41 double 1.390 0.020 1.390 0.020 -PFC H41 C41 single 1.082 0.013 0.975 0.010 -PFC C42 C44 double 1.390 0.020 1.390 0.020 -PFC H42 C42 single 1.082 0.013 0.975 0.010 -PFC C44 C43 single 1.390 0.020 1.390 0.020 -PFC H43 C43 single 1.082 0.013 0.975 0.010 -PFC H44 C44 single 1.082 0.013 0.975 0.010 +PFC FE O3 SINGLE n 2.04 0.08 2.04 0.08 +PFC FE O6 SINGLE n 2.04 0.08 2.04 0.08 +PFC FE O8 SINGLE n 2.04 0.08 2.04 0.08 +PFC FE O10 SINGLE n 2.04 0.08 2.04 0.08 +PFC FE O11 SINGLE n 2.04 0.08 2.04 0.08 +PFC FE O14 SINGLE n 2.04 0.08 2.04 0.08 +PFC C1 C10 SINGLE n 1.529 0.0100 1.529 0.0100 +PFC C1 N7 SINGLE n 1.328 0.0141 1.328 0.0141 +PFC C1 O1 DOUBLE n 1.235 0.0159 1.235 0.0159 +PFC C2 C11 SINGLE n 1.528 0.0110 1.528 0.0110 +PFC C2 N9 SINGLE n 1.328 0.0141 1.328 0.0141 +PFC C2 O2 DOUBLE n 1.235 0.0159 1.235 0.0159 +PFC C3 N5 SINGLE n 1.336 0.0134 1.336 0.0134 +PFC C3 O3 DOUBLE n 1.229 0.0152 1.229 0.0152 +PFC C3 C36 SINGLE n 1.503 0.0198 1.503 0.0198 +PFC C4 C13 SINGLE n 1.529 0.0100 1.529 0.0100 +PFC C4 N1 SINGLE n 1.338 0.0100 1.338 0.0100 +PFC C4 O4 DOUBLE n 1.235 0.0159 1.235 0.0159 +PFC C5 C14 SINGLE n 1.515 0.0118 1.515 0.0118 +PFC C5 N2 SINGLE n 1.339 0.0146 1.339 0.0146 +PFC C5 O5 DOUBLE n 1.238 0.0200 1.238 0.0200 +PFC C6 N6 SINGLE n 1.336 0.0134 1.336 0.0134 +PFC C6 O6 DOUBLE n 1.229 0.0152 1.229 0.0152 +PFC C6 C35 SINGLE n 1.503 0.0198 1.503 0.0198 +PFC C7 C16 SINGLE n 1.529 0.0100 1.529 0.0100 +PFC C7 N3 SINGLE n 1.338 0.0100 1.338 0.0100 +PFC C7 O7 DOUBLE n 1.235 0.0159 1.235 0.0159 +PFC C8 C17 SINGLE n 1.515 0.0118 1.515 0.0118 +PFC C8 N4 SINGLE n 1.339 0.0146 1.339 0.0146 +PFC C8 O17 DOUBLE n 1.238 0.0200 1.238 0.0200 +PFC C9 N8 SINGLE n 1.336 0.0134 1.336 0.0134 +PFC C9 O8 DOUBLE n 1.229 0.0152 1.229 0.0152 +PFC C9 C37 SINGLE n 1.503 0.0198 1.503 0.0198 +PFC C10 C18 SINGLE n 1.532 0.0105 1.532 0.0105 +PFC C10 N1 SINGLE n 1.451 0.0100 1.451 0.0100 +PFC C11 N2 SINGLE n 1.454 0.0100 1.454 0.0100 +PFC C11 C38 SINGLE n 1.536 0.0156 1.536 0.0156 +PFC C13 C21 SINGLE n 1.532 0.0105 1.532 0.0105 +PFC C13 N3 SINGLE n 1.451 0.0100 1.451 0.0100 +PFC C14 N7 SINGLE n 1.459 0.0116 1.459 0.0116 +PFC C16 C24 SINGLE n 1.532 0.0105 1.532 0.0105 +PFC C16 N4 SINGLE n 1.451 0.0100 1.451 0.0100 +PFC C17 N9 SINGLE n 1.459 0.0116 1.459 0.0116 +PFC C18 C25 SINGLE n 1.520 0.0200 1.520 0.0200 +PFC C21 C27 SINGLE n 1.520 0.0200 1.520 0.0200 +PFC C24 C29 SINGLE n 1.520 0.0200 1.520 0.0200 +PFC C25 C30 SINGLE n 1.521 0.0200 1.521 0.0200 +PFC C27 C32 SINGLE n 1.521 0.0200 1.521 0.0200 +PFC C29 C34 SINGLE n 1.521 0.0200 1.521 0.0200 +PFC C30 N5 SINGLE n 1.455 0.0111 1.455 0.0111 +PFC C32 N6 SINGLE n 1.455 0.0111 1.455 0.0111 +PFC C34 N8 SINGLE n 1.455 0.0111 1.455 0.0111 +PFC N5 O10 SINGLE n 1.298 0.0200 1.298 0.0200 +PFC N6 O11 SINGLE n 1.298 0.0200 1.298 0.0200 +PFC N8 O14 SINGLE n 1.298 0.0200 1.298 0.0200 +PFC C38 C39 SINGLE n 1.509 0.0100 1.509 0.0100 +PFC C39 C40 DOUBLE y 1.390 0.0116 1.390 0.0116 +PFC C39 C41 SINGLE y 1.390 0.0116 1.390 0.0116 +PFC C40 C42 SINGLE y 1.386 0.0131 1.386 0.0131 +PFC C41 C43 DOUBLE y 1.386 0.0131 1.386 0.0131 +PFC C42 C44 DOUBLE y 1.376 0.0151 1.376 0.0151 +PFC C43 C44 SINGLE y 1.376 0.0151 1.376 0.0151 +PFC C10 H10 SINGLE n 1.092 0.0100 0.995 0.0153 +PFC C11 H11 SINGLE n 1.092 0.0100 0.991 0.0200 +PFC C13 H13 SINGLE n 1.092 0.0100 0.995 0.0153 +PFC C14 H142 SINGLE n 1.092 0.0100 0.982 0.0200 +PFC C14 H141 SINGLE n 1.092 0.0100 0.982 0.0200 +PFC C16 H16 SINGLE n 1.092 0.0100 0.995 0.0153 +PFC C17 H172 SINGLE n 1.092 0.0100 0.982 0.0200 +PFC C17 H171 SINGLE n 1.092 0.0100 0.982 0.0200 +PFC C18 H182 SINGLE n 1.092 0.0100 0.980 0.0200 +PFC C18 H181 SINGLE n 1.092 0.0100 0.980 0.0200 +PFC C21 H212 SINGLE n 1.092 0.0100 0.980 0.0200 +PFC C21 H211 SINGLE n 1.092 0.0100 0.980 0.0200 +PFC C24 H242 SINGLE n 1.092 0.0100 0.980 0.0200 +PFC C24 H241 SINGLE n 1.092 0.0100 0.980 0.0200 +PFC C25 H252 SINGLE n 1.092 0.0100 0.982 0.0161 +PFC C25 H251 SINGLE n 1.092 0.0100 0.982 0.0161 +PFC C27 H272 SINGLE n 1.092 0.0100 0.982 0.0161 +PFC C27 H271 SINGLE n 1.092 0.0100 0.982 0.0161 +PFC C29 H292 SINGLE n 1.092 0.0100 0.982 0.0161 +PFC C29 H291 SINGLE n 1.092 0.0100 0.982 0.0161 +PFC C30 H302 SINGLE n 1.092 0.0100 0.965 0.0200 +PFC C30 H301 SINGLE n 1.092 0.0100 0.965 0.0200 +PFC C32 H322 SINGLE n 1.092 0.0100 0.965 0.0200 +PFC C32 H321 SINGLE n 1.092 0.0100 0.965 0.0200 +PFC C34 H342 SINGLE n 1.092 0.0100 0.965 0.0200 +PFC C34 H341 SINGLE n 1.092 0.0100 0.965 0.0200 +PFC N1 H1 SINGLE n 1.013 0.0120 0.872 0.0200 +PFC N2 H2 SINGLE n 1.013 0.0120 0.872 0.0200 +PFC N3 H3 SINGLE n 1.013 0.0120 0.872 0.0200 +PFC N4 H4 SINGLE n 1.013 0.0120 0.872 0.0200 +PFC N7 H7 SINGLE n 1.013 0.0120 0.885 0.0200 +PFC N9 H9 SINGLE n 1.013 0.0120 0.885 0.0200 +PFC C35 H353 SINGLE n 1.092 0.0100 0.969 0.0173 +PFC C35 H352 SINGLE n 1.092 0.0100 0.969 0.0173 +PFC C35 H351 SINGLE n 1.092 0.0100 0.969 0.0173 +PFC C36 H363 SINGLE n 1.092 0.0100 0.969 0.0173 +PFC C36 H362 SINGLE n 1.092 0.0100 0.969 0.0173 +PFC C36 H361 SINGLE n 1.092 0.0100 0.969 0.0173 +PFC C37 H373 SINGLE n 1.092 0.0100 0.969 0.0173 +PFC C37 H372 SINGLE n 1.092 0.0100 0.969 0.0173 +PFC C37 H371 SINGLE n 1.092 0.0100 0.969 0.0173 +PFC C38 H382 SINGLE n 1.092 0.0100 0.979 0.0110 +PFC C38 H381 SINGLE n 1.092 0.0100 0.979 0.0110 +PFC C40 H40 SINGLE n 1.085 0.0150 0.944 0.0143 +PFC C41 H41 SINGLE n 1.085 0.0150 0.944 0.0143 +PFC C42 H42 SINGLE n 1.085 0.0150 0.944 0.0180 +PFC C43 H43 SINGLE n 1.085 0.0150 0.944 0.0180 +PFC C44 H44 SINGLE n 1.085 0.0150 0.944 0.0170 loop_ _chem_comp_angle.comp_id @@ -369,213 +479,213 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PFC O17 C8 C17 120.500 3.000 -PFC O17 C8 N4 123.000 3.000 -PFC C17 C8 N4 116.500 3.000 -PFC C8 C17 H172 109.470 3.000 -PFC C8 C17 H171 109.470 3.000 -PFC C8 C17 N9 111.600 3.000 -PFC H172 C17 H171 107.900 3.000 -PFC H172 C17 N9 109.470 3.000 -PFC H171 C17 N9 109.470 3.000 -PFC C17 N9 H9 118.500 3.000 -PFC C17 N9 C2 121.500 3.000 -PFC H9 N9 C2 120.000 3.000 -PFC N9 C2 O2 123.000 3.000 -PFC N9 C2 C11 116.500 3.000 -PFC O2 C2 C11 120.500 3.000 -PFC C2 C11 H11 108.810 3.000 -PFC C2 C11 C38 109.470 3.000 -PFC C2 C11 N2 111.600 3.000 -PFC H11 C11 C38 108.340 3.000 -PFC H11 C11 N2 108.550 3.000 -PFC C38 C11 N2 110.000 3.000 -PFC C11 C38 H382 109.470 3.000 -PFC C11 C38 H381 109.470 3.000 -PFC C11 C38 C39 109.470 3.000 -PFC H382 C38 H381 107.900 3.000 -PFC H382 C38 C39 109.470 3.000 -PFC H381 C38 C39 109.470 3.000 -PFC C38 C39 C41 120.000 3.000 -PFC C38 C39 C40 120.000 3.000 -PFC C41 C39 C40 120.000 3.000 -PFC C39 C41 H41 120.000 3.000 -PFC C39 C41 C43 120.000 3.000 -PFC H41 C41 C43 120.000 3.000 -PFC C41 C43 H43 120.000 3.000 -PFC C41 C43 C44 120.000 3.000 -PFC H43 C43 C44 120.000 3.000 -PFC C43 C44 H44 120.000 3.000 -PFC C43 C44 C42 120.000 3.000 -PFC H44 C44 C42 120.000 3.000 -PFC C44 C42 H42 120.000 3.000 -PFC C44 C42 C40 120.000 3.000 -PFC H42 C42 C40 120.000 3.000 -PFC C42 C40 H40 120.000 3.000 -PFC C42 C40 C39 120.000 3.000 -PFC H40 C40 C39 120.000 3.000 -PFC C11 N2 H2 118.500 3.000 -PFC C11 N2 C5 121.500 3.000 -PFC H2 N2 C5 120.000 3.000 -PFC N2 C5 O5 123.000 3.000 -PFC N2 C5 C14 116.500 3.000 -PFC O5 C5 C14 120.500 3.000 -PFC C5 C14 H142 109.470 3.000 -PFC C5 C14 H141 109.470 3.000 -PFC C5 C14 N7 111.600 3.000 -PFC H142 C14 H141 107.900 3.000 -PFC H142 C14 N7 109.470 3.000 -PFC H141 C14 N7 109.470 3.000 -PFC C14 N7 H7 118.500 3.000 -PFC C14 N7 C1 121.500 3.000 -PFC H7 N7 C1 120.000 3.000 -PFC N7 C1 O1 123.000 3.000 -PFC N7 C1 C10 116.500 3.000 -PFC O1 C1 C10 120.500 3.000 -PFC C8 N4 H4 120.000 3.000 -PFC C8 N4 C16 121.500 3.000 -PFC H4 N4 C16 118.500 3.000 -PFC N4 C16 H16 108.550 3.000 -PFC N4 C16 C24 110.000 3.000 -PFC N4 C16 C7 111.600 3.000 -PFC H16 C16 C24 108.340 3.000 -PFC H16 C16 C7 108.810 3.000 -PFC C24 C16 C7 109.470 3.000 -PFC C16 C24 H242 109.470 3.000 -PFC C16 C24 H241 109.470 3.000 -PFC C16 C24 C29 111.000 3.000 -PFC H242 C24 H241 107.900 3.000 -PFC H242 C24 C29 109.470 3.000 -PFC H241 C24 C29 109.470 3.000 -PFC C24 C29 H292 109.470 3.000 -PFC C24 C29 H291 109.470 3.000 -PFC C24 C29 C34 111.000 3.000 -PFC H292 C29 H291 107.900 3.000 -PFC H292 C29 C34 109.470 3.000 -PFC H291 C29 C34 109.470 3.000 -PFC C29 C34 H342 109.470 3.000 -PFC C29 C34 H341 109.470 3.000 -PFC C29 C34 N8 105.000 3.000 -PFC H342 C34 H341 107.900 3.000 -PFC H342 C34 N8 109.470 3.000 -PFC H341 C34 N8 109.470 3.000 -PFC C34 N8 O14 120.000 3.000 -PFC C34 N8 C9 127.000 3.000 -PFC O14 N8 C9 120.000 3.000 -PFC N8 O14 FE 120.000 3.000 -PFC O14 FE O3 90.000 3.000 -PFC O14 FE O6 144.000 3.000 -PFC O14 FE O8 72.000 3.000 -PFC O14 FE O10 72.000 3.000 -PFC O14 FE O11 90.000 3.000 -PFC O3 FE O6 90.000 3.000 -PFC O3 FE O8 90.000 3.000 -PFC O6 FE O8 72.000 3.000 -PFC O3 FE O10 90.000 3.000 -PFC O6 FE O10 144.000 3.000 -PFC O8 FE O10 144.000 3.000 -PFC O3 FE O11 180.000 3.000 -PFC O6 FE O11 90.000 3.000 -PFC O8 FE O11 90.000 3.000 -PFC O10 FE O11 90.000 3.000 -PFC FE O3 C3 120.000 3.000 -PFC O3 C3 C36 120.000 3.000 -PFC O3 C3 N5 120.000 3.000 -PFC C36 C3 N5 116.500 3.000 -PFC C3 C36 H361 109.470 3.000 -PFC C3 C36 H362 109.470 3.000 -PFC C3 C36 H363 109.470 3.000 -PFC H361 C36 H362 109.470 3.000 -PFC H361 C36 H363 109.470 3.000 -PFC H362 C36 H363 109.470 3.000 -PFC FE O6 C6 120.000 3.000 -PFC O6 C6 C35 120.000 3.000 -PFC O6 C6 N6 120.000 3.000 -PFC C35 C6 N6 116.500 3.000 -PFC C6 C35 H351 109.470 3.000 -PFC C6 C35 H352 109.470 3.000 -PFC C6 C35 H353 109.470 3.000 -PFC H351 C35 H352 109.470 3.000 -PFC H351 C35 H353 109.470 3.000 -PFC H352 C35 H353 109.470 3.000 -PFC FE O8 C9 120.000 3.000 -PFC O8 C9 C37 120.000 3.000 -PFC O8 C9 N8 120.000 3.000 -PFC C37 C9 N8 116.500 3.000 -PFC C9 C37 H371 109.470 3.000 -PFC C9 C37 H372 109.470 3.000 -PFC C9 C37 H373 109.470 3.000 -PFC H371 C37 H372 109.470 3.000 -PFC H371 C37 H373 109.470 3.000 -PFC H372 C37 H373 109.470 3.000 -PFC FE O10 N5 120.000 3.000 -PFC O10 N5 C30 120.000 3.000 -PFC O10 N5 C3 120.000 3.000 -PFC C30 N5 C3 127.000 3.000 -PFC N5 C30 H302 109.470 3.000 -PFC N5 C30 H301 109.470 3.000 -PFC N5 C30 C25 105.000 3.000 -PFC H302 C30 H301 107.900 3.000 -PFC H302 C30 C25 109.470 3.000 -PFC H301 C30 C25 109.470 3.000 -PFC C30 C25 H252 109.470 3.000 -PFC C30 C25 H251 109.470 3.000 -PFC C30 C25 C18 111.000 3.000 -PFC H252 C25 H251 107.900 3.000 -PFC H252 C25 C18 109.470 3.000 -PFC H251 C25 C18 109.470 3.000 -PFC C25 C18 H182 109.470 3.000 -PFC C25 C18 H181 109.470 3.000 -PFC C25 C18 C10 111.000 3.000 -PFC H182 C18 H181 107.900 3.000 -PFC H182 C18 C10 109.470 3.000 -PFC H181 C18 C10 109.470 3.000 -PFC C18 C10 H10 108.340 3.000 -PFC C18 C10 N1 110.000 3.000 -PFC C18 C10 C1 109.470 3.000 -PFC H10 C10 N1 108.550 3.000 -PFC H10 C10 C1 108.810 3.000 -PFC N1 C10 C1 111.600 3.000 -PFC C10 N1 H1 118.500 3.000 -PFC C10 N1 C4 121.500 3.000 -PFC H1 N1 C4 120.000 3.000 -PFC N1 C4 O4 123.000 3.000 -PFC N1 C4 C13 116.500 3.000 -PFC O4 C4 C13 120.500 3.000 -PFC FE O11 N6 120.000 3.000 -PFC O11 N6 C32 120.000 3.000 -PFC O11 N6 C6 120.000 3.000 -PFC C32 N6 C6 127.000 3.000 -PFC N6 C32 H322 109.470 3.000 -PFC N6 C32 H321 109.470 3.000 -PFC N6 C32 C27 105.000 3.000 -PFC H322 C32 H321 107.900 3.000 -PFC H322 C32 C27 109.470 3.000 -PFC H321 C32 C27 109.470 3.000 -PFC C32 C27 H272 109.470 3.000 -PFC C32 C27 H271 109.470 3.000 -PFC C32 C27 C21 111.000 3.000 -PFC H272 C27 H271 107.900 3.000 -PFC H272 C27 C21 109.470 3.000 -PFC H271 C27 C21 109.470 3.000 -PFC C27 C21 H212 109.470 3.000 -PFC C27 C21 H211 109.470 3.000 -PFC C27 C21 C13 111.000 3.000 -PFC H212 C21 H211 107.900 3.000 -PFC H212 C21 C13 109.470 3.000 -PFC H211 C21 C13 109.470 3.000 -PFC C21 C13 H13 108.340 3.000 -PFC C21 C13 N3 110.000 3.000 -PFC C21 C13 C4 109.470 3.000 -PFC H13 C13 N3 108.550 3.000 -PFC H13 C13 C4 108.810 3.000 -PFC N3 C13 C4 111.600 3.000 -PFC C13 N3 H3 118.500 3.000 -PFC C13 N3 C7 121.500 3.000 -PFC H3 N3 C7 120.000 3.000 -PFC N3 C7 O7 123.000 3.000 -PFC N3 C7 C16 116.500 3.000 -PFC O7 C7 C16 120.500 3.000 +PFC FE O3 C3 109.47 5.0 +PFC FE O6 C6 109.47 5.0 +PFC FE O8 C9 109.47 5.0 +PFC FE O10 N5 109.47 5.0 +PFC FE O11 N6 109.47 5.0 +PFC FE O14 N8 109.47 5.0 +PFC C10 C1 N7 116.969 1.50 +PFC C10 C1 O1 120.287 1.57 +PFC N7 C1 O1 122.744 1.50 +PFC C11 C2 N9 116.361 1.50 +PFC C11 C2 O2 120.761 2.59 +PFC N9 C2 O2 122.878 1.50 +PFC N5 C3 O3 122.404 1.73 +PFC N5 C3 C36 115.369 3.00 +PFC O3 C3 C36 122.227 1.50 +PFC C13 C4 N1 116.628 2.03 +PFC C13 C4 O4 120.475 1.57 +PFC N1 C4 O4 122.897 1.50 +PFC C14 C5 N2 115.555 2.01 +PFC C14 C5 O5 120.941 1.56 +PFC N2 C5 O5 123.504 1.50 +PFC N6 C6 O6 122.404 1.73 +PFC N6 C6 C35 115.369 3.00 +PFC O6 C6 C35 122.227 1.50 +PFC C16 C7 N3 116.628 2.03 +PFC C16 C7 O7 120.475 1.57 +PFC N3 C7 O7 122.897 1.50 +PFC C17 C8 N4 115.555 2.01 +PFC C17 C8 O17 120.941 1.56 +PFC N4 C8 O17 123.504 1.50 +PFC N8 C9 O8 122.404 1.73 +PFC N8 C9 C37 115.369 3.00 +PFC O8 C9 C37 122.227 1.50 +PFC C1 C10 C18 110.499 3.00 +PFC C1 C10 N1 111.523 3.00 +PFC C1 C10 H10 107.861 1.50 +PFC C18 C10 N1 110.740 2.58 +PFC C18 C10 H10 108.286 1.50 +PFC N1 C10 H10 107.845 1.50 +PFC C2 C11 N2 111.591 3.00 +PFC C2 C11 C38 110.202 2.67 +PFC C2 C11 H11 107.790 2.84 +PFC N2 C11 C38 110.977 1.90 +PFC N2 C11 H11 107.924 1.80 +PFC C38 C11 H11 108.342 2.27 +PFC C4 C13 C21 110.499 3.00 +PFC C4 C13 N3 111.523 3.00 +PFC C4 C13 H13 107.861 1.50 +PFC C21 C13 N3 110.740 2.58 +PFC C21 C13 H13 108.286 1.50 +PFC N3 C13 H13 107.845 1.50 +PFC C5 C14 N7 112.031 3.00 +PFC C5 C14 H142 108.839 1.76 +PFC C5 C14 H141 108.839 1.76 +PFC N7 C14 H142 109.295 1.50 +PFC N7 C14 H141 109.295 1.50 +PFC H142 C14 H141 107.977 1.96 +PFC C7 C16 C24 110.499 3.00 +PFC C7 C16 N4 111.523 3.00 +PFC C7 C16 H16 107.861 1.50 +PFC C24 C16 N4 110.740 2.58 +PFC C24 C16 H16 108.286 1.50 +PFC N4 C16 H16 107.845 1.50 +PFC C8 C17 N9 112.031 3.00 +PFC C8 C17 H172 108.839 1.76 +PFC C8 C17 H171 108.839 1.76 +PFC N9 C17 H172 109.295 1.50 +PFC N9 C17 H171 109.295 1.50 +PFC H172 C17 H171 107.977 1.96 +PFC C10 C18 C25 113.119 3.00 +PFC C10 C18 H182 108.732 1.50 +PFC C10 C18 H181 108.732 1.50 +PFC C25 C18 H182 108.721 1.50 +PFC C25 C18 H181 108.721 1.50 +PFC H182 C18 H181 107.655 1.50 +PFC C13 C21 C27 113.119 3.00 +PFC C13 C21 H212 108.732 1.50 +PFC C13 C21 H211 108.732 1.50 +PFC C27 C21 H212 108.721 1.50 +PFC C27 C21 H211 108.721 1.50 +PFC H212 C21 H211 107.655 1.50 +PFC C16 C24 C29 113.119 3.00 +PFC C16 C24 H242 108.732 1.50 +PFC C16 C24 H241 108.732 1.50 +PFC C29 C24 H242 108.721 1.50 +PFC C29 C24 H241 108.721 1.50 +PFC H242 C24 H241 107.655 1.50 +PFC C18 C25 C30 114.822 3.00 +PFC C18 C25 H252 109.216 1.64 +PFC C18 C25 H251 109.216 1.64 +PFC C30 C25 H252 108.518 1.50 +PFC C30 C25 H251 108.518 1.50 +PFC H252 C25 H251 107.958 2.23 +PFC C21 C27 C32 114.822 3.00 +PFC C21 C27 H272 109.216 1.64 +PFC C21 C27 H271 109.216 1.64 +PFC C32 C27 H272 108.518 1.50 +PFC C32 C27 H271 108.518 1.50 +PFC H272 C27 H271 107.958 2.23 +PFC C24 C29 C34 114.822 3.00 +PFC C24 C29 H292 109.216 1.64 +PFC C24 C29 H291 109.216 1.64 +PFC C34 C29 H292 108.518 1.50 +PFC C34 C29 H291 108.518 1.50 +PFC H292 C29 H291 107.958 2.23 +PFC C25 C30 N5 112.266 2.83 +PFC C25 C30 H302 109.148 1.50 +PFC C25 C30 H301 109.148 1.50 +PFC N5 C30 H302 109.678 1.50 +PFC N5 C30 H301 109.678 1.50 +PFC H302 C30 H301 108.421 1.50 +PFC C27 C32 N6 112.266 2.83 +PFC C27 C32 H322 109.148 1.50 +PFC C27 C32 H321 109.148 1.50 +PFC N6 C32 H322 109.678 1.50 +PFC N6 C32 H321 109.678 1.50 +PFC H322 C32 H321 108.421 1.50 +PFC C29 C34 N8 112.266 2.83 +PFC C29 C34 H342 109.148 1.50 +PFC C29 C34 H341 109.148 1.50 +PFC N8 C34 H342 109.678 1.50 +PFC N8 C34 H341 109.678 1.50 +PFC H342 C34 H341 108.421 1.50 +PFC C4 N1 C10 121.281 2.58 +PFC C4 N1 H1 119.282 3.00 +PFC C10 N1 H1 119.437 1.59 +PFC C5 N2 C11 122.554 2.33 +PFC C5 N2 H2 118.951 3.00 +PFC C11 N2 H2 118.495 3.00 +PFC C7 N3 C13 121.281 2.58 +PFC C7 N3 H3 119.282 3.00 +PFC C13 N3 H3 119.437 1.59 +PFC C8 N4 C16 122.368 1.50 +PFC C8 N4 H4 118.679 3.00 +PFC C16 N4 H4 118.954 1.59 +PFC C3 N5 C30 122.479 3.00 +PFC C3 N5 O10 122.663 1.50 +PFC C30 N5 O10 114.858 2.93 +PFC C6 N6 C32 122.479 3.00 +PFC C6 N6 O11 122.663 1.50 +PFC C32 N6 O11 114.858 2.93 +PFC C1 N7 C14 121.533 3.00 +PFC C1 N7 H7 118.820 3.00 +PFC C14 N7 H7 119.647 3.00 +PFC C9 N8 C34 122.479 3.00 +PFC C9 N8 O14 122.663 1.50 +PFC C34 N8 O14 114.858 2.93 +PFC C2 N9 C17 121.533 3.00 +PFC C2 N9 H9 118.820 3.00 +PFC C17 N9 H9 119.647 3.00 +PFC C6 C35 H353 109.439 1.50 +PFC C6 C35 H352 109.439 1.50 +PFC C6 C35 H351 109.439 1.50 +PFC H353 C35 H352 109.363 2.66 +PFC H353 C35 H351 109.363 2.66 +PFC H352 C35 H351 109.363 2.66 +PFC C3 C36 H363 109.439 1.50 +PFC C3 C36 H362 109.439 1.50 +PFC C3 C36 H361 109.439 1.50 +PFC H363 C36 H362 109.363 2.66 +PFC H363 C36 H361 109.363 2.66 +PFC H362 C36 H361 109.363 2.66 +PFC C9 C37 H373 109.439 1.50 +PFC C9 C37 H372 109.439 1.50 +PFC C9 C37 H371 109.439 1.50 +PFC H373 C37 H372 109.363 2.66 +PFC H373 C37 H371 109.363 2.66 +PFC H372 C37 H371 109.363 2.66 +PFC C11 C38 C39 113.470 3.00 +PFC C11 C38 H382 108.697 1.50 +PFC C11 C38 H381 108.697 1.50 +PFC C39 C38 H382 108.859 1.50 +PFC C39 C38 H381 108.859 1.50 +PFC H382 C38 H381 107.843 2.16 +PFC C38 C39 C40 120.965 1.50 +PFC C38 C39 C41 120.965 1.50 +PFC C40 C39 C41 118.071 1.50 +PFC C39 C40 C42 120.673 1.50 +PFC C39 C40 H40 119.564 1.50 +PFC C42 C40 H40 119.763 1.50 +PFC C39 C41 C43 120.673 1.50 +PFC C39 C41 H41 119.564 1.50 +PFC C43 C41 H41 119.763 1.50 +PFC C40 C42 C44 120.297 1.50 +PFC C40 C42 H42 119.796 1.50 +PFC C44 C42 H42 119.907 1.50 +PFC C41 C43 C44 120.297 1.50 +PFC C41 C43 H43 119.796 1.50 +PFC C44 C43 H43 119.907 1.50 +PFC C42 C44 C43 119.995 1.50 +PFC C42 C44 H44 120.000 1.50 +PFC C43 C44 H44 120.000 1.50 +PFC O3 FE O6 90.02 6.12 +PFC O3 FE O8 90.02 6.12 +PFC O3 FE O10 90.02 6.12 +PFC O3 FE O11 180.0 10.18 +PFC O3 FE O14 90.02 6.12 +PFC O6 FE O8 90.02 6.12 +PFC O6 FE O10 90.02 6.12 +PFC O6 FE O11 90.02 6.12 +PFC O6 FE O14 180.0 10.18 +PFC O8 FE O10 180.0 10.18 +PFC O8 FE O11 90.02 6.12 +PFC O8 FE O14 90.02 6.12 +PFC O10 FE O11 90.02 6.12 +PFC O10 FE O14 90.02 6.12 +PFC O11 FE O14 90.02 6.12 loop_ _chem_comp_tor.comp_id @@ -587,62 +697,50 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PFC var_1 O17 C8 C17 N9 -162.826 20.000 3 -PFC var_2 C8 C17 N9 C2 63.087 20.000 3 -PFC CONST_1 C17 N9 C2 C11 180.000 0.000 0 -PFC var_3 N9 C2 C11 N2 115.628 20.000 3 -PFC var_4 C2 C11 C38 C39 -174.927 20.000 3 -PFC var_5 C11 C38 C39 C41 9.134 20.000 2 -PFC CONST_2 C38 C39 C40 C42 180.000 0.000 0 -PFC CONST_3 C38 C39 C41 C43 180.000 0.000 0 -PFC CONST_4 C39 C41 C43 C44 0.000 0.000 0 -PFC CONST_5 C41 C43 C44 C42 0.000 0.000 0 -PFC CONST_6 C43 C44 C42 C40 0.000 0.000 0 -PFC CONST_7 C44 C42 C40 C39 0.000 0.000 0 -PFC var_6 C2 C11 N2 C5 -42.685 20.000 3 -PFC CONST_8 C11 N2 C5 C14 180.000 0.000 0 -PFC var_7 N2 C5 C14 N7 -163.414 20.000 3 -PFC var_8 C5 C14 N7 C1 144.108 20.000 3 -PFC CONST_9 C14 N7 C1 O1 0.000 0.000 0 -PFC var_9 N7 C1 C10 C18 161.460 20.000 3 -PFC CONST_10 O17 C8 N4 C16 0.000 0.000 0 -PFC var_10 C8 N4 C16 C24 94.584 20.000 3 -PFC var_11 N4 C16 C24 C29 38.937 20.000 3 -PFC var_12 C16 C24 C29 C34 176.336 20.000 3 -PFC var_13 C24 C29 C34 N8 -31.731 20.000 3 -PFC var_14 C29 C34 N8 O14 -70.527 20.000 1 -PFC var_15 C34 N8 O14 FE 180.000 20.000 1 -PFC var_16 N8 O14 FE O8 0.000 20.000 1 -PFC var_17 C3 O3 FE O10 0.000 20.000 1 -PFC var_18 FE O3 C3 C36 180.000 20.000 1 -PFC CONST_11 O3 C3 N5 O10 0.000 0.000 0 -PFC var_19 O3 C3 C36 H363 0.843 20.000 1 -PFC var_20 C6 O6 FE O11 0.000 20.000 1 -PFC var_21 FE O6 C6 C35 180.000 20.000 1 -PFC CONST_12 O6 C6 N6 O11 0.000 0.000 0 -PFC var_22 O6 C6 C35 H353 -0.211 20.000 1 -PFC var_23 C9 O8 FE O14 0.000 20.000 1 -PFC var_24 FE O8 C9 C37 180.000 20.000 1 -PFC CONST_13 O8 C9 N8 C34 180.000 0.000 0 -PFC var_25 O8 C9 C37 H373 -0.324 20.000 1 -PFC var_26 N5 O10 FE O3 0.000 20.000 1 -PFC var_27 FE O10 N5 C30 180.000 20.000 1 -PFC var_28 O10 N5 C30 C25 -40.997 20.000 1 -PFC var_29 N5 C30 C25 C18 -36.523 20.000 3 -PFC var_30 C30 C25 C18 C10 148.157 20.000 3 -PFC var_31 C25 C18 C10 N1 -84.430 20.000 3 -PFC var_32 C18 C10 N1 C4 116.052 20.000 3 -PFC CONST_14 C10 N1 C4 O4 0.000 0.000 0 -PFC var_33 N1 C4 C13 C21 95.159 20.000 3 -PFC var_34 N6 O11 FE O6 0.000 20.000 1 -PFC var_35 FE O11 N6 C32 180.000 20.000 1 -PFC var_36 O11 N6 C32 C27 -81.500 20.000 1 -PFC var_37 N6 C32 C27 C21 42.371 20.000 3 -PFC var_38 C32 C27 C21 C13 76.120 20.000 3 -PFC var_39 C27 C21 C13 N3 -64.541 20.000 3 -PFC var_40 C21 C13 N3 C7 147.123 20.000 3 -PFC CONST_15 C13 N3 C7 O7 0.000 0.000 0 -PFC var_41 N3 C7 C16 N4 -151.709 20.000 3 +PFC sp2_sp2_1 C10 C1 N7 C14 180.000 5.0 2 +PFC sp2_sp3_1 N7 C1 C10 C18 0.000 20.0 6 +PFC sp2_sp3_2 C5 N2 C11 C2 0.000 20.0 6 +PFC sp3_sp3_1 C2 C11 C38 C39 180.000 10.0 3 +PFC sp3_sp3_2 C4 C13 C21 C27 180.000 10.0 3 +PFC sp2_sp3_3 C7 N3 C13 C4 0.000 20.0 6 +PFC sp2_sp3_4 C1 N7 C14 C5 120.000 20.0 6 +PFC sp3_sp3_3 C7 C16 C24 C29 180.000 10.0 3 +PFC sp2_sp3_5 C8 N4 C16 C7 0.000 20.0 6 +PFC sp2_sp3_6 C2 N9 C17 C8 120.000 20.0 6 +PFC sp3_sp3_4 C10 C18 C25 C30 180.000 10.0 3 +PFC sp3_sp3_5 C13 C21 C27 C32 180.000 10.0 3 +PFC sp3_sp3_6 C16 C24 C29 C34 180.000 10.0 3 +PFC sp3_sp3_7 C18 C25 C30 N5 180.000 10.0 3 +PFC sp3_sp3_8 C21 C27 C32 N6 180.000 10.0 3 +PFC sp2_sp3_7 N9 C2 C11 N2 0.000 20.0 6 +PFC sp2_sp2_2 C11 C2 N9 C17 180.000 5.0 2 +PFC sp3_sp3_9 C24 C29 C34 N8 180.000 10.0 3 +PFC sp2_sp3_8 C3 N5 C30 C25 120.000 20.0 6 +PFC sp2_sp3_9 C6 N6 C32 C27 120.000 20.0 6 +PFC sp2_sp3_10 C9 N8 C34 C29 120.000 20.0 6 +PFC sp2_sp2_3 O3 C3 N5 C30 0.000 5.0 2 +PFC sp2_sp3_11 N5 C3 C36 H363 0.000 20.0 6 +PFC sp2_sp3_12 N1 C4 C13 C21 0.000 20.0 6 +PFC sp2_sp2_4 C13 C4 N1 C10 180.000 5.0 2 +PFC sp2_sp3_13 C40 C39 C38 C11 -90.000 20.0 6 +PFC const_0 C38 C39 C40 C42 180.000 0.0 1 +PFC const_1 C38 C39 C41 C43 180.000 0.0 1 +PFC sp2_sp3_14 N2 C5 C14 N7 120.000 20.0 6 +PFC sp2_sp2_5 C14 C5 N2 C11 180.000 5.0 2 +PFC const_2 C39 C40 C42 C44 0.000 0.0 1 +PFC const_3 C39 C41 C43 C44 0.000 0.0 1 +PFC const_4 C40 C42 C44 C43 0.000 0.0 1 +PFC const_5 C41 C43 C44 C42 0.000 0.0 1 +PFC sp2_sp2_6 O6 C6 N6 C32 0.000 5.0 2 +PFC sp2_sp3_15 N6 C6 C35 H353 0.000 20.0 6 +PFC sp2_sp3_16 N3 C7 C16 C24 0.000 20.0 6 +PFC sp2_sp2_7 C16 C7 N3 C13 180.000 5.0 2 +PFC sp2_sp3_17 N4 C8 C17 N9 120.000 20.0 6 +PFC sp2_sp2_8 C17 C8 N4 C16 180.000 5.0 2 +PFC sp2_sp2_9 O8 C9 N8 C34 0.000 5.0 2 +PFC sp2_sp3_18 N8 C9 C37 H373 0.000 20.0 6 +PFC sp3_sp3_10 C1 C10 C18 C25 180.000 10.0 3 +PFC sp2_sp3_19 C4 N1 C10 C1 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -652,109 +750,120 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -PFC chir_01 C10 C1 C18 N1 positiv . . . . . -PFC chir_02 C11 C2 N2 C38 positiv . . . . . -PFC chir_03 C13 C4 C21 N3 positiv . . . . . -PFC chir_04 C16 C7 C24 N4 positiv . . . . . -PFC chir_05 FE O3 O11 O14 cross5 O10 . O6 O8 . +PFC chir_1 C10 N1 C1 C18 positive +PFC chir_2 C11 N2 C2 C38 negative +PFC chir_3 C13 N3 C4 C21 positive +PFC chir_4 C16 N4 C7 C24 positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -PFC plan-1 C1 0.020 -PFC plan-1 C10 0.020 -PFC plan-1 N7 0.020 -PFC plan-1 O1 0.020 -PFC plan-1 H7 0.020 -PFC plan-2 C2 0.020 -PFC plan-2 C11 0.020 -PFC plan-2 N9 0.020 -PFC plan-2 O2 0.020 -PFC plan-2 H9 0.020 -PFC plan-3 C3 0.020 -PFC plan-3 N5 0.020 -PFC plan-3 O3 0.020 -PFC plan-3 C36 0.020 -PFC plan-4 C4 0.020 -PFC plan-4 C13 0.020 -PFC plan-4 N1 0.020 -PFC plan-4 O4 0.020 -PFC plan-4 H1 0.020 -PFC plan-5 C5 0.020 -PFC plan-5 C14 0.020 -PFC plan-5 N2 0.020 -PFC plan-5 O5 0.020 -PFC plan-5 H2 0.020 -PFC plan-6 C6 0.020 -PFC plan-6 N6 0.020 -PFC plan-6 O6 0.020 -PFC plan-6 C35 0.020 -PFC plan-7 C7 0.020 -PFC plan-7 C16 0.020 -PFC plan-7 N3 0.020 -PFC plan-7 O7 0.020 -PFC plan-7 H3 0.020 -PFC plan-8 C8 0.020 -PFC plan-8 C17 0.020 -PFC plan-8 N4 0.020 -PFC plan-8 O17 0.020 -PFC plan-8 H4 0.020 -PFC plan-9 C9 0.020 -PFC plan-9 N8 0.020 -PFC plan-9 O8 0.020 -PFC plan-9 C37 0.020 -PFC plan-10 N1 0.020 -PFC plan-10 C4 0.020 -PFC plan-10 C10 0.020 -PFC plan-10 H1 0.020 -PFC plan-11 N2 0.020 -PFC plan-11 C5 0.020 -PFC plan-11 C11 0.020 -PFC plan-11 H2 0.020 -PFC plan-12 N3 0.020 -PFC plan-12 C7 0.020 -PFC plan-12 C13 0.020 -PFC plan-12 H3 0.020 -PFC plan-13 N4 0.020 -PFC plan-13 C8 0.020 -PFC plan-13 C16 0.020 -PFC plan-13 H4 0.020 -PFC plan-14 N5 0.020 -PFC plan-14 C3 0.020 -PFC plan-14 C30 0.020 -PFC plan-14 O10 0.020 -PFC plan-15 N6 0.020 -PFC plan-15 C6 0.020 -PFC plan-15 C32 0.020 -PFC plan-15 O11 0.020 -PFC plan-16 N7 0.020 -PFC plan-16 C1 0.020 -PFC plan-16 C14 0.020 -PFC plan-16 H7 0.020 -PFC plan-17 N8 0.020 -PFC plan-17 C9 0.020 -PFC plan-17 C34 0.020 -PFC plan-17 O14 0.020 -PFC plan-18 N9 0.020 -PFC plan-18 C2 0.020 -PFC plan-18 C17 0.020 -PFC plan-18 H9 0.020 -PFC plan-19 C39 0.020 -PFC plan-19 C38 0.020 -PFC plan-19 C40 0.020 -PFC plan-19 C41 0.020 -PFC plan-19 C42 0.020 -PFC plan-19 C43 0.020 -PFC plan-19 C44 0.020 -PFC plan-19 H40 0.020 -PFC plan-19 H41 0.020 -PFC plan-19 H42 0.020 -PFC plan-19 H43 0.020 -PFC plan-19 H44 0.020 +PFC plan-1 C38 0.020 +PFC plan-1 C39 0.020 +PFC plan-1 C40 0.020 +PFC plan-1 C41 0.020 +PFC plan-1 C42 0.020 +PFC plan-1 C43 0.020 +PFC plan-1 C44 0.020 +PFC plan-1 H40 0.020 +PFC plan-1 H41 0.020 +PFC plan-1 H42 0.020 +PFC plan-1 H43 0.020 +PFC plan-1 H44 0.020 +PFC plan-2 C1 0.020 +PFC plan-2 C10 0.020 +PFC plan-2 N7 0.020 +PFC plan-2 O1 0.020 +PFC plan-3 C11 0.020 +PFC plan-3 C2 0.020 +PFC plan-3 N9 0.020 +PFC plan-3 O2 0.020 +PFC plan-4 C3 0.020 +PFC plan-4 C36 0.020 +PFC plan-4 N5 0.020 +PFC plan-4 O3 0.020 +PFC plan-5 C13 0.020 +PFC plan-5 C4 0.020 +PFC plan-5 N1 0.020 +PFC plan-5 O4 0.020 +PFC plan-6 C14 0.020 +PFC plan-6 C5 0.020 +PFC plan-6 N2 0.020 +PFC plan-6 O5 0.020 +PFC plan-7 C35 0.020 +PFC plan-7 C6 0.020 +PFC plan-7 N6 0.020 +PFC plan-7 O6 0.020 +PFC plan-8 C16 0.020 +PFC plan-8 C7 0.020 +PFC plan-8 N3 0.020 +PFC plan-8 O7 0.020 +PFC plan-9 C17 0.020 +PFC plan-9 C8 0.020 +PFC plan-9 N4 0.020 +PFC plan-9 O17 0.020 +PFC plan-10 C37 0.020 +PFC plan-10 C9 0.020 +PFC plan-10 N8 0.020 +PFC plan-10 O8 0.020 +PFC plan-11 C10 0.020 +PFC plan-11 C4 0.020 +PFC plan-11 H1 0.020 +PFC plan-11 N1 0.020 +PFC plan-12 C11 0.020 +PFC plan-12 C5 0.020 +PFC plan-12 H2 0.020 +PFC plan-12 N2 0.020 +PFC plan-13 C13 0.020 +PFC plan-13 C7 0.020 +PFC plan-13 H3 0.020 +PFC plan-13 N3 0.020 +PFC plan-14 C16 0.020 +PFC plan-14 C8 0.020 +PFC plan-14 H4 0.020 +PFC plan-14 N4 0.020 +PFC plan-15 C3 0.020 +PFC plan-15 C30 0.020 +PFC plan-15 N5 0.020 +PFC plan-15 O10 0.020 +PFC plan-16 C32 0.020 +PFC plan-16 C6 0.020 +PFC plan-16 N6 0.020 +PFC plan-16 O11 0.020 +PFC plan-17 C1 0.020 +PFC plan-17 C14 0.020 +PFC plan-17 H7 0.020 +PFC plan-17 N7 0.020 +PFC plan-18 C34 0.020 +PFC plan-18 C9 0.020 +PFC plan-18 N8 0.020 +PFC plan-18 O14 0.020 +PFC plan-19 C17 0.020 +PFC plan-19 C2 0.020 +PFC plan-19 H9 0.020 +PFC plan-19 N9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PFC ring-1 C39 YES +PFC ring-1 C40 YES +PFC ring-1 C41 YES +PFC ring-1 C42 YES +PFC ring-1 C43 YES +PFC ring-1 C44 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PFC acedrg 311 'dictionary generator' +PFC 'acedrg_database' 12 'data source' +PFC rdkit 2019.09.1 'Chemoinformatics tool' +PFC servalcat 0.4.93 'optimization tool' +PFC metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/PHF.cif b/p/PHF.cif index 91fb432dc..5a738af79 100644 --- a/p/PHF.cif +++ b/p/PHF.cif @@ -7,58 +7,59 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PHF PHF 'HF-OXO-PHOSPHATE CLUSTER PHF ' NON-POLYMER 40 29 . +PHF PHF "HF-OXO-PHOSPHATE CLUSTER PHF" NON-POLYMER 35 24 . data_comp_PHF loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PHF O4 O O 0.000 -13.265 -14.826 6.958 -PHF P P P 0.000 -12.912 -13.507 7.720 -PHF O1 O O2 0.000 -13.862 -12.789 8.791 -PHF HFE HF HF 0.000 -13.921 -11.199 10.204 -PHF OAE O O2 0.000 -12.170 -12.520 11.479 -PHF ODE O O2 0.000 -14.617 -9.798 8.255 -PHF OE2 O OH1 0.000 -16.073 -10.979 10.131 -PHF HE21 H H 0.000 -16.464 -10.140 9.852 -PHF OE3 O OH1 0.000 -14.661 -12.870 12.026 -PHF HE31 H H 0.000 -14.057 -13.481 12.692 -PHF OE1 O OH1 0.000 -13.239 -9.314 11.836 -PHF HE11 H H 0.000 -12.248 -8.975 12.130 -PHF O01 O O 0.000 -12.002 -10.296 9.470 -PHF O3 O O2 0.000 -11.675 -13.469 8.437 -PHF HFA HF HF 0.000 -10.501 -11.870 9.645 -PHF OA1 O OH1 0.000 -9.667 -13.395 11.503 -PHF HA11 H H 0.000 -8.652 -13.630 11.790 -PHF O2 O O2 0.000 -12.719 -12.107 6.837 -PHF HFD HF HF 0.000 -12.341 -10.006 7.235 -PHF O02 O O 0.000 -9.956 -9.953 8.205 -PHF OD1 O OH1 0.000 -13.816 -9.231 5.783 -PHF HD11 H H 0.000 -13.515 -8.798 4.972 -PHF OCD O O2 0.000 -11.589 -8.261 7.690 -PHF HFC HF HF 0.000 -9.716 -7.728 8.810 -PHF OC2 O OH1 0.000 -11.744 -6.277 9.857 -PHF HC21 H H 0.000 -11.735 -5.378 10.506 -PHF OC3 O OH1 0.000 -11.139 -8.431 10.856 -PHF HC31 H H 0.000 -10.822 -8.769 11.841 -PHF OC1 O OH1 0.000 -9.817 -5.539 7.218 -PHF HC11 H H 0.000 -9.007 -4.926 6.772 -PHF OBC O O2 0.000 -8.343 -8.519 7.275 -PHF OBD O O2 0.000 -10.586 -9.832 5.454 -PHF HFB HF HF 0.000 -8.403 -10.013 6.328 -PHF OAB O O2 0.000 -9.016 -12.344 7.790 -PHF OB3 O OH1 0.000 -6.314 -10.223 5.936 -PHF HB31 H H 0.000 -5.667 -9.884 6.569 -PHF OB2 O OH1 0.000 -7.761 -8.191 5.154 -PHF HB21 H H 0.000 -6.821 -8.001 5.032 -PHF OB1 O OH1 0.000 -8.860 -11.153 4.513 -PHF HB11 H H 0.000 -8.142 -11.497 3.965 +PHF HFA HFA HF HF 10.00 -9.829 -11.989 8.985 +PHF HFD HFD HF HF 12.00 -12.381 -9.811 7.391 +PHF HFE HFE HF HF 10.00 -13.723 -11.572 10.329 +PHF HFB HFB HF HF 11.00 -9.181 -10.060 5.235 +PHF HFC HFC HF HF 9.00 -9.615 -7.596 8.731 +PHF O01 O01 O O -2 -11.800 -10.455 9.288 +PHF O02 O02 O O -2 -10.286 -9.889 7.521 +PHF OAE OAE O O -2 -11.678 -12.846 10.806 +PHF OA1 OA1 O O -1 -9.096 -12.994 11.219 +PHF OAB OAB O O -2 -8.799 -12.222 6.616 +PHF OBC OBC O O -2 -8.420 -9.673 7.699 +PHF OBD OBD O O -2 -11.532 -9.281 5.234 +PHF OB1 OB1 O O -1 -9.852 -12.050 3.821 +PHF OB2 OB2 O O -1 -7.566 -8.397 6.220 +PHF OB3 OB3 O O -1 -6.674 -9.985 4.863 +PHF OCD OCD O O -2 -12.135 -7.667 8.000 +PHF OC1 OC1 O O -1 -8.415 -5.516 7.990 +PHF OC2 OC2 O O -1 -11.084 -5.788 9.897 +PHF OC3 OC3 O O -1 -11.221 -7.831 10.725 +PHF ODE ODE O O -2 -14.458 -9.935 8.911 +PHF OD1 OD1 O O -1 -14.330 -9.274 5.937 +PHF OE1 OE1 O O -1 -13.317 -10.031 12.293 +PHF OE2 OE2 O O -1 -16.198 -11.377 10.738 +PHF OE3 OE3 O O -1 -14.399 -13.436 11.896 +PHF P P P P 0 -12.880 -13.491 7.736 +PHF O1 O1 O OP -1 -14.175 -13.008 8.410 +PHF O2 O2 O OP -1 -12.430 -12.465 6.676 +PHF O3 O3 O OP -1 -11.803 -13.713 8.818 +PHF O4 O4 O O 0 -13.159 -14.831 7.036 +PHF HA11 HA11 H H 0 -9.471 -12.561 11.869 +PHF HB11 HB11 H H 0 -10.716 -12.094 3.777 +PHF HB21 HB21 H H 0 -7.975 -7.646 6.359 +PHF HB31 HB31 H H 0 -6.510 -9.719 4.055 +PHF HC11 HC11 H H 0 -8.935 -5.051 7.477 +PHF HC21 HC21 H H 0 -11.870 -5.767 9.535 +PHF HC31 HC31 H H 0 -12.020 -8.005 10.439 +PHF HD11 HD11 H H 0 -14.961 -8.929 6.419 +PHF HE11 HE11 H H 0 -13.914 -10.177 12.902 +PHF HE21 HE21 H H 0 -16.625 -11.868 10.166 +PHF HE31 HE31 H H 0 -15.261 -13.520 11.889 loop_ _chem_comp_tree.comp_id @@ -66,113 +67,154 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -PHF O4 n/a P START -PHF P O4 O2 . -PHF O1 P HFE . -PHF HFE O1 O01 . -PHF OAE HFE . . -PHF ODE HFE . . -PHF OE2 HFE HE21 . -PHF HE21 OE2 . . -PHF OE3 HFE HE31 . -PHF HE31 OE3 . . -PHF OE1 HFE HE11 . -PHF HE11 OE1 . . -PHF O01 HFE . . -PHF O3 P HFA . -PHF HFA O3 OA1 . -PHF OA1 HFA HA11 . -PHF HA11 OA1 . . -PHF O2 P HFD . -PHF HFD O2 OBD . -PHF O02 HFD . . -PHF OD1 HFD HD11 . -PHF HD11 OD1 . . -PHF OCD HFD HFC . -PHF HFC OCD OBC . -PHF OC2 HFC HC21 . -PHF HC21 OC2 . . -PHF OC3 HFC HC31 . -PHF HC31 OC3 . . -PHF OC1 HFC HC11 . -PHF HC11 OC1 . . -PHF OBC HFC . . -PHF OBD HFD HFB . -PHF HFB OBD OB1 . -PHF OAB HFB . . -PHF OB3 HFB HB31 . -PHF HB31 OB3 . . -PHF OB2 HFB HB21 . -PHF HB21 OB2 . . -PHF OB1 HFB HB11 . -PHF HB11 OB1 . END -PHF HFA O01 . ADD -PHF HFA O02 . ADD -PHF HFA OAE . ADD -PHF HFA OAB . ADD -PHF O01 HFD . ADD -PHF O02 HFB . ADD -PHF O02 HFC . ADD -PHF HFB OBC . ADD -PHF HFD ODE . ADD +PHF O4 n/a P START +PHF P O4 O2 . +PHF O1 P HFE . +PHF HFE O1 O01 . +PHF OAE HFE . . +PHF ODE HFE . . +PHF OE2 HFE HE21 . +PHF HE21 OE2 . . +PHF OE3 HFE HE31 . +PHF HE31 OE3 . . +PHF OE1 HFE HE11 . +PHF HE11 OE1 . . +PHF O01 HFE . . +PHF O3 P HFA . +PHF HFA O3 OA1 . +PHF OA1 HFA HA11 . +PHF HA11 OA1 . . +PHF O2 P HFD . +PHF HFD O2 OBD . +PHF O02 HFD . . +PHF OD1 HFD HD11 . +PHF HD11 OD1 . . +PHF OCD HFD HFC . +PHF HFC OCD OBC . +PHF OC2 HFC HC21 . +PHF HC21 OC2 . . +PHF OC3 HFC HC31 . +PHF HC31 OC3 . . +PHF OC1 HFC HC11 . +PHF HC11 OC1 . . +PHF OBC HFC . . +PHF OBD HFD HFB . +PHF HFB OBD OB1 . +PHF OAB HFB . . +PHF OB3 HFB HB31 . +PHF HB31 OB3 . . +PHF OB2 HFB HB21 . +PHF HB21 OB2 . . +PHF OB1 HFB HB11 . +PHF HB11 OB1 . END +PHF HFA O01 . ADD +PHF HFA O02 . ADD +PHF HFA OAE . ADD +PHF HFA OAB . ADD +PHF O01 HFD . ADD +PHF O02 HFB . ADD +PHF O02 HFC . ADD +PHF HFB OBC . ADD +PHF HFD ODE . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PHF O01 O +PHF O02 O +PHF OAE O +PHF OA1 O(H) +PHF OAB O +PHF OBC O +PHF OBD O +PHF OB1 O(H) +PHF OB2 O(H) +PHF OB3 O(H) +PHF OCD O +PHF OC1 O(H) +PHF OC2 O(H) +PHF OC3 O(H) +PHF ODE O +PHF OD1 O(H) +PHF OE1 O(H) +PHF OE2 O(H) +PHF OE3 O(H) +PHF P P(O)4 +PHF O1 O(PO3) +PHF O2 O(PO3) +PHF O3 O(PO3) +PHF O4 O(PO3) +PHF HA11 H(O) +PHF HB11 H(O) +PHF HB21 H(O) +PHF HB31 H(O) +PHF HC11 H(O) +PHF HC21 H(O) +PHF HC31 H(O) +PHF HD11 H(O) +PHF HE11 H(O) +PHF HE21 H(O) +PHF HE31 H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PHF HFA O01 single 2.182 0.020 2.182 0.020 -PHF HFA O02 single 2.459 0.020 2.459 0.020 -PHF HFA OAE single 1.800 0.020 1.800 0.020 -PHF OA1 HFA single 1.800 0.020 1.800 0.020 -PHF HFA OAB single 2.423 0.020 2.423 0.020 -PHF HFA O3 single 2.323 0.020 2.323 0.020 -PHF O01 HFD single 2.279 0.020 2.279 0.020 -PHF O01 HFE single 2.244 0.020 2.244 0.020 -PHF O02 HFB single 2.437 0.020 2.437 0.020 -PHF O02 HFC single 2.318 0.020 2.318 0.020 -PHF O02 HFD single 1.800 0.020 1.800 0.020 -PHF OAE HFE single 1.800 0.020 1.800 0.020 -PHF HA11 OA1 single 0.970 0.012 0.839 0.014 -PHF OAB HFB single 1.800 0.020 1.800 0.020 -PHF HFB OBC single 1.770 0.020 1.770 0.020 -PHF HFB OBD single 2.358 0.020 2.358 0.020 -PHF OB1 HFB single 2.192 0.020 2.192 0.020 -PHF OB2 HFB single 2.261 0.020 2.261 0.020 -PHF OB3 HFB single 2.136 0.020 2.136 0.020 -PHF OBC HFC single 2.206 0.020 2.206 0.020 -PHF OBD HFD single 1.800 0.020 1.800 0.020 -PHF HB11 OB1 single 0.970 0.012 0.839 0.014 -PHF HB21 OB2 single 0.970 0.012 0.839 0.014 -PHF HB31 OB3 single 0.970 0.012 0.839 0.014 -PHF HFC OCD single 2.246 0.020 2.246 0.020 -PHF OC1 HFC single 1.800 0.020 1.800 0.020 -PHF OC2 HFC single 1.800 0.020 1.800 0.020 -PHF OC3 HFC single 1.800 0.020 1.800 0.020 -PHF OCD HFD single 1.954 0.020 1.954 0.020 -PHF HC11 OC1 single 0.970 0.012 0.839 0.014 -PHF HC21 OC2 single 0.970 0.012 0.839 0.014 -PHF HC31 OC3 single 0.970 0.012 0.839 0.014 -PHF HFD ODE single 1.800 0.020 1.800 0.020 -PHF OD1 HFD single 2.210 0.020 2.210 0.020 -PHF HFD O2 single 2.172 0.020 2.172 0.020 -PHF ODE HFE single 2.499 0.020 2.499 0.020 -PHF HD11 OD1 single 0.970 0.012 0.839 0.014 -PHF OE1 HFE single 1.800 0.020 1.800 0.020 -PHF OE2 HFE single 2.164 0.020 2.164 0.020 -PHF OE3 HFE single 1.800 0.020 1.800 0.020 -PHF HFE O1 single 2.128 0.020 2.128 0.020 -PHF HE11 OE1 single 0.970 0.012 0.839 0.014 -PHF HE21 OE2 single 0.970 0.012 0.839 0.014 -PHF HE31 OE3 single 0.970 0.012 0.839 0.014 -PHF O1 P single 1.610 0.020 1.610 0.020 -PHF O2 P single 1.610 0.020 1.610 0.020 -PHF O3 P single 1.610 0.020 1.610 0.020 -PHF P O4 double 1.480 0.020 1.480 0.020 +PHF HFA O01 SINGLE n 2.53 0.2 2.53 0.2 +PHF HFA O02 SINGLE n 2.53 0.2 2.53 0.2 +PHF HFA OAE SINGLE n 2.53 0.2 2.53 0.2 +PHF HFA OA1 SINGLE n 2.53 0.2 2.53 0.2 +PHF HFA OAB SINGLE n 2.53 0.2 2.53 0.2 +PHF HFA O3 SINGLE n 2.53 0.2 2.53 0.2 +PHF O01 HFD SINGLE n 2.53 0.2 2.53 0.2 +PHF O01 HFE SINGLE n 2.53 0.2 2.53 0.2 +PHF O02 HFB SINGLE n 2.53 0.2 2.53 0.2 +PHF O02 HFC SINGLE n 2.53 0.2 2.53 0.2 +PHF O02 HFD SINGLE n 2.53 0.2 2.53 0.2 +PHF OAE HFE SINGLE n 2.53 0.2 2.53 0.2 +PHF OAB HFB SINGLE n 2.53 0.2 2.53 0.2 +PHF HFB OBC SINGLE n 2.53 0.2 2.53 0.2 +PHF HFB OBD SINGLE n 2.53 0.2 2.53 0.2 +PHF HFB OB1 SINGLE n 2.53 0.2 2.53 0.2 +PHF HFB OB2 SINGLE n 2.53 0.2 2.53 0.2 +PHF HFB OB3 SINGLE n 2.53 0.2 2.53 0.2 +PHF OBC HFC SINGLE n 2.53 0.2 2.53 0.2 +PHF OBD HFD SINGLE n 2.53 0.2 2.53 0.2 +PHF HFC OCD SINGLE n 2.53 0.2 2.53 0.2 +PHF HFC OC1 SINGLE n 2.53 0.2 2.53 0.2 +PHF HFC OC2 SINGLE n 2.53 0.2 2.53 0.2 +PHF HFC OC3 SINGLE n 2.53 0.2 2.53 0.2 +PHF OCD HFD SINGLE n 2.53 0.2 2.53 0.2 +PHF HFD ODE SINGLE n 2.53 0.2 2.53 0.2 +PHF HFD OD1 SINGLE n 2.53 0.2 2.53 0.2 +PHF HFD O2 SINGLE n 2.53 0.2 2.53 0.2 +PHF ODE HFE SINGLE n 2.53 0.2 2.53 0.2 +PHF HFE OE1 SINGLE n 2.53 0.2 2.53 0.2 +PHF HFE OE2 SINGLE n 2.53 0.2 2.53 0.2 +PHF HFE OE3 SINGLE n 2.53 0.2 2.53 0.2 +PHF HFE O1 SINGLE n 2.53 0.2 2.53 0.2 +PHF P O1 SINGLE n 1.538 0.0200 1.538 0.0200 +PHF P O2 SINGLE n 1.538 0.0200 1.538 0.0200 +PHF P O3 SINGLE n 1.538 0.0200 1.538 0.0200 +PHF P O4 DOUBLE n 1.538 0.0200 1.538 0.0200 +PHF OA1 HA11 SINGLE n 0.972 0.0180 0.866 0.0200 +PHF OB1 HB11 SINGLE n 0.972 0.0180 0.866 0.0200 +PHF OB2 HB21 SINGLE n 0.972 0.0180 0.866 0.0200 +PHF OB3 HB31 SINGLE n 0.972 0.0180 0.866 0.0200 +PHF OC1 HC11 SINGLE n 0.972 0.0180 0.866 0.0200 +PHF OC2 HC21 SINGLE n 0.972 0.0180 0.866 0.0200 +PHF OC3 HC31 SINGLE n 0.972 0.0180 0.866 0.0200 +PHF OD1 HD11 SINGLE n 0.972 0.0180 0.866 0.0200 +PHF OE1 HE11 SINGLE n 0.972 0.0180 0.866 0.0200 +PHF OE2 HE21 SINGLE n 0.972 0.0180 0.866 0.0200 +PHF OE3 HE31 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -181,181 +223,83 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PHF O4 P O1 109.500 3.000 -PHF O4 P O3 109.500 3.000 -PHF O4 P O2 109.500 3.000 -PHF O1 P O3 102.600 3.000 -PHF O1 P O2 102.600 3.000 -PHF O3 P O2 102.600 3.000 -PHF P O1 HFE 120.000 3.000 -PHF O1 HFE OE3 89.596 3.000 -PHF O1 HFE OAE 85.728 3.000 -PHF O1 HFE ODE 84.764 3.000 -PHF O1 HFE OE1 163.097 3.000 -PHF O1 HFE OE2 94.653 3.000 -PHF O1 HFE O01 93.426 3.000 -PHF OE3 HFE OAE 60.392 3.000 -PHF OE3 HFE ODE 146.485 3.000 -PHF OAE HFE ODE 151.165 3.000 -PHF OE3 HFE OE1 95.860 3.000 -PHF OAE HFE OE1 83.126 3.000 -PHF ODE HFE OE1 99.036 3.000 -PHF OE3 HFE OE2 78.727 3.000 -PHF OAE HFE OE2 139.119 3.000 -PHF ODE HFE OE2 68.889 3.000 -PHF OE1 HFE OE2 102.093 3.000 -PHF OE3 HFE O01 137.446 3.000 -PHF OAE HFE O01 77.509 3.000 -PHF ODE HFE O01 75.967 3.000 -PHF OE1 HFE O01 71.789 3.000 -PHF OE2 HFE O01 142.961 3.000 -PHF HFE OE3 HE31 120.000 3.000 -PHF HFE OAE HFA 120.000 3.000 -PHF HFE ODE HFD 120.000 3.000 -PHF HFE OE1 HE11 120.000 3.000 -PHF HFE OE2 HE21 120.000 3.000 -PHF HFE O01 HFA 120.000 3.000 -PHF HFE O01 HFD 120.000 3.000 -PHF HFA O01 HFD 120.000 3.000 -PHF P O3 HFA 120.000 3.000 -PHF O3 HFA OA1 97.635 3.000 -PHF O3 HFA O01 96.154 3.000 -PHF O3 HFA O02 110.133 3.000 -PHF O3 HFA OAE 82.440 3.000 -PHF O3 HFA OAB 77.110 3.000 -PHF O01 HFA O02 62.812 3.000 -PHF O01 HFA OAE 78.019 3.000 -PHF O02 HFA OAE 139.552 3.000 -PHF O01 HFA OAB 120.087 3.000 -PHF O02 HFA OAB 64.425 3.000 -PHF OAE HFA OAB 153.783 3.000 -PHF OA1 HFA O01 135.761 3.000 -PHF OA1 HFA O02 145.320 3.000 -PHF OA1 HFA OAE 62.547 3.000 -PHF OA1 HFA OAB 103.941 3.000 -PHF HFA OA1 HA11 120.000 3.000 -PHF P O2 HFD 120.000 3.000 -PHF O2 HFD O02 104.487 3.000 -PHF O2 HFD OD1 95.894 3.000 -PHF O2 HFD OCD 166.851 3.000 -PHF O2 HFD OBD 93.372 3.000 -PHF O2 HFD O01 94.733 3.000 -PHF O2 HFD ODE 89.817 3.000 -PHF O02 HFD OD1 149.129 3.000 -PHF O02 HFD OCD 62.449 3.000 -PHF OD1 HFD OCD 95.548 3.000 -PHF O02 HFD OBD 67.527 3.000 -PHF OD1 HFD OBD 88.632 3.000 -PHF OCD HFD OBD 80.444 3.000 -PHF O01 HFD ODE 75.296 3.000 -PHF O02 HFD O01 59.701 3.000 -PHF OD1 HFD O01 142.014 3.000 -PHF OCD HFD O01 80.097 3.000 -PHF OBD HFD O01 126.978 3.000 -PHF O02 HFD ODE 133.392 3.000 -PHF OD1 HFD ODE 68.389 3.000 -PHF OCD HFD ODE 100.421 3.000 -PHF OBD HFD ODE 157.010 3.000 -PHF HFD O02 HFA 120.000 3.000 -PHF HFD O02 HFB 120.000 3.000 -PHF HFD O02 HFC 120.000 3.000 -PHF HFA O02 HFB 120.000 3.000 -PHF HFA O02 HFC 120.000 3.000 -PHF HFB O02 HFC 120.000 3.000 -PHF HFD OD1 HD11 120.000 3.000 -PHF HFD OCD HFC 120.000 3.000 -PHF OCD HFC OC3 82.608 3.000 -PHF OCD HFC OC1 82.393 3.000 -PHF OCD HFC OC2 72.248 3.000 -PHF OCD HFC OBC 94.987 3.000 -PHF OCD HFC O02 63.631 3.000 -PHF OC3 HFC OC1 131.554 3.000 -PHF OC3 HFC OC2 55.089 3.000 -PHF OC1 HFC OC2 76.466 3.000 -PHF OC3 HFC OBC 142.601 3.000 -PHF OC1 HFC OBC 84.492 3.000 -PHF OC2 HFC OBC 158.187 3.000 -PHF OC3 HFC O02 83.612 3.000 -PHF OC1 HFC O02 128.201 3.000 -PHF OC2 HFC O02 122.570 3.000 -PHF OBC HFC O02 62.531 3.000 -PHF HFC OC3 HC31 120.000 3.000 -PHF HFC OC1 HC11 120.000 3.000 -PHF HFC OC2 HC21 120.000 3.000 -PHF HFC OBC HFB 120.000 3.000 -PHF HFD OBD HFB 120.000 3.000 -PHF OBD HFB OAB 93.117 3.000 -PHF OBD HFB OB3 147.657 3.000 -PHF OBD HFB OB2 90.490 3.000 -PHF OBD HFB OB1 62.612 3.000 -PHF OBD HFB O02 72.162 3.000 -PHF OBD HFB OBC 99.491 3.000 -PHF OAB HFB OB3 103.095 3.000 -PHF OAB HFB OB2 176.003 3.000 -PHF OB3 HFB OB2 72.912 3.000 -PHF OAB HFB OB1 87.366 3.000 -PHF OB3 HFB OB1 90.046 3.000 -PHF OB2 HFB OB1 92.773 3.000 -PHF O02 HFB OBC 65.713 3.000 -PHF OAB HFB O02 58.823 3.000 -PHF OB3 HFB O02 140.094 3.000 -PHF OB2 HFB O02 124.136 3.000 -PHF OB1 HFB O02 121.186 3.000 -PHF OAB HFB OBC 115.333 3.000 -PHF OB3 HFB OBC 98.514 3.000 -PHF OB2 HFB OBC 65.663 3.000 -PHF OB1 HFB OBC 152.788 3.000 -PHF HFB OAB HFA 120.000 3.000 -PHF HFB OB3 HB31 120.000 3.000 -PHF HFB OB2 HB21 120.000 3.000 -PHF HFB OB1 HB11 120.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -PHF var_1 O4 P O1 HFE 172.953 20.000 1 -PHF var_2 P O1 HFE O01 11.365 20.000 1 -PHF var_3 O1 HFE OE3 HE31 88.220 20.000 1 -PHF var_4 O1 HFE OAE HFA 72.066 20.000 1 -PHF var_5 O1 HFE ODE HFD -69.032 20.000 1 -PHF var_6 O1 HFE OE1 HE11 -2.550 20.000 1 -PHF var_7 O1 HFE OE2 HE21 -119.725 20.000 1 -PHF var_8 O1 HFE O01 HFA -57.153 20.000 1 -PHF var_9 HFE O01 HFD O2 -58.950 20.000 1 -PHF var_10 O4 P O3 HFA 176.005 20.000 1 -PHF var_11 P O3 HFA OA1 141.124 20.000 1 -PHF var_12 O3 HFA O01 HFE 53.567 20.000 1 -PHF var_13 O3 HFA O02 HFD 43.774 20.000 1 -PHF var_14 O3 HFA OAE HFE -74.941 20.000 1 -PHF var_15 O3 HFA OAB HFB 122.859 20.000 1 -PHF var_16 O3 HFA OA1 HA11 119.558 20.000 1 -PHF var_17 O4 P O2 HFD 176.327 20.000 1 -PHF var_18 P O2 HFD OBD 134.368 20.000 1 -PHF var_19 O2 HFD ODE HFE 69.453 20.000 1 -PHF var_20 O2 HFD O02 HFA -44.935 20.000 1 -PHF var_21 HFD O02 HFB OBD 5.850 20.000 1 -PHF var_22 HFD O02 HFC OCD -6.368 20.000 1 -PHF var_23 O2 HFD OD1 HD11 -109.117 20.000 1 -PHF var_24 O2 HFD OCD HFC -16.670 20.000 1 -PHF var_25 HFD OCD HFC OBC 66.757 20.000 1 -PHF var_26 OCD HFC OC3 HC31 157.068 20.000 1 -PHF var_27 OCD HFC OC1 HC11 -146.799 20.000 1 -PHF var_28 OCD HFC OC2 HC21 -163.815 20.000 1 -PHF var_29 OCD HFC OBC HFB -42.901 20.000 1 -PHF var_30 O2 HFD OBD HFB -98.246 20.000 1 -PHF var_31 HFD OBD HFB OB1 135.004 20.000 1 -PHF var_32 OBD HFB OBC HFC 52.573 20.000 1 -PHF var_33 OBD HFB OAB HFA -69.924 20.000 1 -PHF var_34 OBD HFB OB3 HB31 153.027 20.000 1 -PHF var_35 OBD HFB OB2 HB21 -164.338 20.000 1 -PHF var_36 OBD HFB OB1 HB11 162.831 20.000 1 +PHF HFA O01 HFD 109.47 5.0 +PHF HFA O01 HFE 109.47 5.0 +PHF HFA O02 HFB 109.47 5.0 +PHF HFA O02 HFC 109.47 5.0 +PHF HFA O02 HFD 109.47 5.0 +PHF HFA OAE HFE 109.47 5.0 +PHF HFA OA1 HA11 109.47 5.0 +PHF HFA OAB HFB 109.47 5.0 +PHF HFA O3 P 109.47 5.0 +PHF HFD O01 HFE 109.47 5.0 +PHF HFD O02 HFB 109.47 5.0 +PHF HFD O02 HFC 109.47 5.0 +PHF HFD OBD HFB 109.47 5.0 +PHF HFD OCD HFC 109.47 5.0 +PHF HFD ODE HFE 109.47 5.0 +PHF HFD OD1 HD11 109.47 5.0 +PHF HFD O2 P 109.47 5.0 +PHF HFE OE1 HE11 109.47 5.0 +PHF HFE OE2 HE21 109.47 5.0 +PHF HFE OE3 HE31 109.47 5.0 +PHF HFE O1 P 109.47 5.0 +PHF HFB O02 HFC 109.47 5.0 +PHF HFB OBC HFC 109.47 5.0 +PHF HFB OB1 HB11 109.47 5.0 +PHF HFB OB2 HB21 109.47 5.0 +PHF HFB OB3 HB31 109.47 5.0 +PHF HFC OC1 HC11 109.47 5.0 +PHF HFC OC2 HC21 109.47 5.0 +PHF HFC OC3 HC31 109.47 5.0 +PHF O1 P O2 109.433 3.00 +PHF O1 P O3 109.433 3.00 +PHF O1 P O4 109.433 3.00 +PHF O2 P O3 109.433 3.00 +PHF O2 P O4 109.433 3.00 +PHF O3 P O4 109.433 3.00 +PHF O01 HFD O02 72.0 5.0 +PHF O01 HFD OBD 144.0 5.0 +PHF O01 HFD OCD 90.0 5.0 +PHF O01 HFD ODE 72.0 5.0 +PHF O01 HFD OD1 144.0 5.0 +PHF O01 HFD O2 90.0 5.0 +PHF O02 HFD OBD 72.0 5.0 +PHF O02 HFD OCD 90.0 5.0 +PHF O02 HFD ODE 144.0 5.0 +PHF O02 HFD OD1 144.0 5.0 +PHF O02 HFD O2 90.0 5.0 +PHF OBD HFD OCD 90.0 5.0 +PHF OBD HFD ODE 144.0 5.0 +PHF OBD HFD OD1 72.0 5.0 +PHF OBD HFD O2 90.0 5.0 +PHF OCD HFD ODE 90.0 5.0 +PHF OCD HFD OD1 90.0 5.0 +PHF OCD HFD O2 180.0 5.0 +PHF ODE HFD OD1 72.0 5.0 +PHF ODE HFD O2 90.0 5.0 +PHF OD1 HFD O2 90.0 5.0 +PHF O01 HFE OAE 72.0 5.0 +PHF O01 HFE ODE 72.0 5.0 +PHF O01 HFE OE1 90.0 5.0 +PHF O01 HFE OE2 144.0 5.0 +PHF O01 HFE OE3 144.0 5.0 +PHF O01 HFE O1 90.0 5.0 +PHF OAE HFE ODE 144.0 5.0 +PHF OAE HFE OE1 90.0 5.0 +PHF OAE HFE OE2 144.0 5.0 +PHF OAE HFE OE3 72.0 5.0 +PHF OAE HFE O1 90.0 5.0 +PHF ODE HFE OE1 90.0 5.0 +PHF ODE HFE OE2 72.0 5.0 +PHF ODE HFE OE3 144.0 5.0 +PHF ODE HFE O1 90.0 5.0 +PHF OE1 HFE OE2 90.0 5.0 +PHF OE1 HFE OE3 90.0 5.0 +PHF OE1 HFE O1 180.0 5.0 +PHF OE2 HFE OE3 72.0 5.0 +PHF OE2 HFE O1 90.0 5.0 +PHF OE3 HFE O1 90.0 5.0 loop_ _chem_comp_chir.comp_id @@ -365,5 +309,15 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -PHF chir_01 O01 HFA HFD HFE negativ -PHF chir_02 O02 HFA HFB HFC positiv +PHF chir_1 P O1 O2 O3 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PHF acedrg 311 'dictionary generator' +PHF 'acedrg_database' 12 'data source' +PHF rdkit 2019.09.1 'Chemoinformatics tool' +PHF servalcat 0.4.93 'optimization tool' +PHF metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/PHG.cif b/p/PHG.cif index 9cdad0fd3..ff86741e6 100644 --- a/p/PHG.cif +++ b/p/PHG.cif @@ -7,30 +7,31 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PHG PHG 'PHENYLMERCURY ' NON-POLYMER 12 7 . +PHG PHG PHENYLMERCURY NON-POLYMER 11 6 . data_comp_PHG loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PHG HG HG HG 0.000 0.000 0.000 0.000 -PHG C4 C CR6 0.000 -1.465 0.000 1.503 -PHG C3 C CR16 0.000 -1.091 0.000 2.833 -PHG H3 H H 0.000 -0.041 0.000 3.100 -PHG C2 C CR16 0.000 -2.055 0.000 3.823 -PHG H2 H H 0.000 -1.762 0.001 4.865 -PHG C5 C CR16 0.000 -2.805 0.003 1.162 -PHG H5 H H 0.000 -3.098 0.008 0.120 -PHG C6 C CR16 0.000 -3.770 -0.001 2.152 -PHG H6 H H 0.000 -4.819 -0.004 1.885 -PHG C1 C CR16 0.000 -3.395 -0.001 3.482 -PHG H1 H H 0.000 -4.151 -0.002 4.257 +PHG HG HG HG HG 1.00 -4.245 28.087 -16.921 +PHG C1 C1 C CR16 0 -7.828 28.000 -20.138 +PHG C2 C2 C CR16 0 -7.485 29.188 -19.529 +PHG C3 C3 C CR16 0 -6.465 29.214 -18.613 +PHG C4 C4 C CR6 -1 -5.778 28.050 -18.297 +PHG C5 C5 C CR16 0 -6.134 26.860 -18.918 +PHG C6 C6 C CR16 0 -7.154 26.837 -19.835 +PHG H1 H1 H H 0 -8.530 27.983 -20.769 +PHG H2 H2 H H 0 -7.954 29.978 -19.745 +PHG H3 H3 H H 0 -6.238 30.031 -18.201 +PHG H5 H5 H H 0 -5.678 26.059 -18.717 +PHG H6 H6 H H 0 -7.398 26.029 -20.258 loop_ _chem_comp_tree.comp_id @@ -39,40 +40,57 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type PHG HG n/a C4 START -PHG C4 HG C5 . -PHG C3 C4 C2 . -PHG H3 C3 . . -PHG C2 C3 H2 . -PHG H2 C2 . . -PHG C5 C4 C6 . -PHG H5 C5 . . -PHG C6 C5 C1 . -PHG H6 C6 . . -PHG C1 C6 H1 . -PHG H1 C1 . END -PHG C1 C2 . ADD +PHG C4 HG C5 . +PHG C3 C4 C2 . +PHG H3 C3 . . +PHG C2 C3 H2 . +PHG H2 C2 . . +PHG C5 C4 C6 . +PHG H5 C5 . . +PHG C6 C5 C1 . +PHG H6 C6 . . +PHG C1 C6 H1 . +PHG H1 C1 . END +PHG C1 C2 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PHG C1 C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|H<1>} +PHG C2 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +PHG C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|C<3>,2|H<1>} +PHG C4 C[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +PHG C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|C<3>,2|H<1>} +PHG C6 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +PHG H1 H(C[6a]C[6a]2) +PHG H2 H(C[6a]C[6a]2) +PHG H3 H(C[6a]C[6a]2) +PHG H5 H(C[6a]C[6a]2) +PHG H6 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PHG C1 C2 double 1.390 0.020 1.390 0.020 -PHG C1 C6 single 1.390 0.020 1.390 0.020 -PHG H1 C1 single 1.082 0.013 0.975 0.010 -PHG C2 C3 single 1.390 0.020 1.390 0.020 -PHG H2 C2 single 1.082 0.013 0.975 0.010 -PHG C3 C4 double 1.390 0.020 1.390 0.020 -PHG H3 C3 single 1.082 0.013 0.975 0.010 -PHG C5 C4 single 1.390 0.020 1.390 0.020 -PHG C4 HG single 2.295 0.020 2.295 0.020 -PHG C6 C5 double 1.390 0.020 1.390 0.020 -PHG H5 C5 single 1.082 0.013 0.975 0.010 -PHG H6 C6 single 1.082 0.013 0.975 0.010 +PHG C4 HG SINGLE n 2.06 0.08 2.06 0.08 +PHG C1 C2 DOUBLE y 1.376 0.0151 1.376 0.0151 +PHG C1 C6 SINGLE y 1.376 0.0151 1.376 0.0151 +PHG C2 C3 SINGLE y 1.372 0.0133 1.372 0.0133 +PHG C3 C4 DOUBLE y 1.391 0.0200 1.391 0.0200 +PHG C4 C5 SINGLE y 1.391 0.0200 1.391 0.0200 +PHG C5 C6 DOUBLE y 1.372 0.0133 1.372 0.0133 +PHG C1 H1 SINGLE n 1.085 0.0150 0.944 0.0172 +PHG C2 H2 SINGLE n 1.085 0.0150 0.944 0.0172 +PHG C3 H3 SINGLE n 1.085 0.0150 0.943 0.0200 +PHG C5 H5 SINGLE n 1.085 0.0150 0.943 0.0200 +PHG C6 H6 SINGLE n 1.085 0.0150 0.944 0.0172 loop_ _chem_comp_angle.comp_id @@ -81,24 +99,24 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PHG HG C4 C3 120.000 3.000 -PHG HG C4 C5 120.000 3.000 -PHG C3 C4 C5 120.000 3.000 -PHG C4 C3 H3 120.000 3.000 -PHG C4 C3 C2 120.000 3.000 -PHG H3 C3 C2 120.000 3.000 -PHG C3 C2 H2 120.000 3.000 -PHG C3 C2 C1 120.000 3.000 -PHG H2 C2 C1 120.000 3.000 -PHG C4 C5 H5 120.000 3.000 -PHG C4 C5 C6 120.000 3.000 -PHG H5 C5 C6 120.000 3.000 -PHG C5 C6 H6 120.000 3.000 -PHG C5 C6 C1 120.000 3.000 -PHG H6 C6 C1 120.000 3.000 -PHG C6 C1 H1 120.000 3.000 -PHG C6 C1 C2 120.000 3.000 -PHG H1 C1 C2 120.000 3.000 +PHG HG C4 C3 119.8580 5.0 +PHG HG C4 C5 119.8580 5.0 +PHG C2 C1 C6 120.128 1.50 +PHG C2 C1 H1 119.936 1.50 +PHG C6 C1 H1 119.936 1.50 +PHG C1 C2 C3 119.509 1.50 +PHG C1 C2 H2 119.978 1.50 +PHG C3 C2 H2 120.512 1.50 +PHG C2 C3 C4 120.284 1.50 +PHG C2 C3 H3 119.160 1.50 +PHG C4 C3 H3 120.556 1.50 +PHG C3 C4 C5 120.284 3.00 +PHG C4 C5 C6 120.284 1.50 +PHG C4 C5 H5 120.556 1.50 +PHG C6 C5 H5 119.160 1.50 +PHG C1 C6 C5 119.509 1.50 +PHG C1 C6 H6 119.978 1.50 +PHG C5 C6 H6 120.512 1.50 loop_ _chem_comp_tor.comp_id @@ -110,27 +128,53 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PHG CONST_1 HG C4 C3 C2 180.000 0.000 0 -PHG CONST_2 C4 C3 C2 C1 0.000 0.000 0 -PHG CONST_3 HG C4 C5 C6 180.000 0.000 0 -PHG CONST_4 C4 C5 C6 C1 0.000 0.000 0 -PHG CONST_5 C5 C6 C1 C2 0.000 0.000 0 -PHG CONST_6 C6 C1 C2 C3 0.000 0.000 0 +PHG const_0 C6 C1 C2 C3 0.000 0.0 1 +PHG const_1 C2 C1 C6 C5 0.000 0.0 1 +PHG const_2 C1 C2 C3 C4 0.000 0.0 1 +PHG const_3 C2 C3 C4 C5 0.000 0.0 1 +PHG const_4 C3 C4 C5 C6 0.000 0.0 1 +PHG const_5 C4 C5 C6 C1 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +PHG plan-2 HG 0.060 +PHG plan-2 C4 0.060 +PHG plan-2 C3 0.060 +PHG plan-2 C5 0.060 PHG plan-1 C1 0.020 PHG plan-1 C2 0.020 -PHG plan-1 C6 0.020 -PHG plan-1 H1 0.020 PHG plan-1 C3 0.020 PHG plan-1 C4 0.020 PHG plan-1 C5 0.020 +PHG plan-1 C6 0.020 +PHG plan-1 H1 0.020 PHG plan-1 H2 0.020 PHG plan-1 H3 0.020 -PHG plan-1 HG 0.020 PHG plan-1 H5 0.020 PHG plan-1 H6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PHG ring-1 C1 YES +PHG ring-1 C2 YES +PHG ring-1 C3 YES +PHG ring-1 C4 YES +PHG ring-1 C5 YES +PHG ring-1 C6 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PHG acedrg 311 'dictionary generator' +PHG 'acedrg_database' 12 'data source' +PHG rdkit 2019.09.1 'Chemoinformatics tool' +PHG servalcat 0.4.93 'optimization tool' +PHG metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/PK8.cif b/p/PK8.cif new file mode 100644 index 000000000..3f79afa83 --- /dev/null +++ b/p/PK8.cif @@ -0,0 +1,164 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +PK8 PK8 9-oxa-7-thia-1-azonia-8$l^{2}-zincabicyclo[4.3.0]nona-1,3,5-triene NON-POLYMER 12 8 . + +data_comp_PK8 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +PK8 ZN2 ZN2 ZN ZN 2.00 8.932 -3.934 20.563 +PK8 C04 C04 C CR6 0 6.862 -4.013 22.758 +PK8 C05 C05 C CR16 0 5.871 -3.729 23.673 +PK8 C06 C06 C CR16 0 4.927 -4.674 23.986 +PK8 C07 C07 C CR16 0 4.977 -5.907 23.378 +PK8 C08 C08 C CR16 0 5.967 -6.172 22.469 +PK8 N09 N09 N NR6 1 6.897 -5.232 22.163 +PK8 O01 O01 O OC -1 7.845 -5.502 21.289 +PK8 S03 S03 S S1 -1 8.011 -2.865 22.372 +PK8 H051 H051 H H 0 5.850 -2.876 24.083 +PK8 H061 H061 H H 0 4.248 -4.477 24.616 +PK8 H071 H071 H H 0 4.339 -6.567 23.580 +PK8 H081 H081 H H 0 6.008 -7.015 22.048 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PK8 C04 C[6](C[6]C[6]H)(N[6]C[6]O)(S){1|C<3>,2|H<1>} +PK8 C05 C[6](C[6]C[6]H)(C[6]N[6]S)(H){1|C<3>,1|H<1>,1|O<1>} +PK8 C06 C[6](C[6]C[6]H)2(H){1|H<1>,1|N<3>,1|S<1>} +PK8 C07 C[6](C[6]C[6]H)(C[6]N[6]H)(H){1|C<3>,1|H<1>,1|O<1>} +PK8 C08 C[6](C[6]C[6]H)(N[6]C[6]O)(H){1|C<3>,1|H<1>,1|S<1>} +PK8 N09 N[6](C[6]C[6]H)(C[6]C[6]S)(O){1|C<3>,2|H<1>} +PK8 O01 O(N[6]C[6]2) +PK8 S03 S(C[6]C[6]N[6]) +PK8 H051 H(C[6]C[6]2) +PK8 H061 H(C[6]C[6]2) +PK8 H071 H(C[6]C[6]2) +PK8 H081 H(C[6]C[6]N[6]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +PK8 ZN2 O01 SINGLE n 2.02 0.06 2.02 0.06 +PK8 ZN2 S03 SINGLE n 2.41 0.08 2.41 0.08 +PK8 N09 O01 SINGLE n 1.314 0.0137 1.314 0.0137 +PK8 C08 N09 SINGLE y 1.357 0.0100 1.357 0.0100 +PK8 C04 N09 DOUBLE y 1.355 0.0108 1.355 0.0108 +PK8 C04 S03 SINGLE n 1.672 0.0199 1.672 0.0199 +PK8 C07 C08 DOUBLE y 1.369 0.0109 1.369 0.0109 +PK8 C04 C05 SINGLE y 1.379 0.0139 1.379 0.0139 +PK8 C06 C07 SINGLE y 1.376 0.0163 1.376 0.0163 +PK8 C05 C06 DOUBLE y 1.373 0.0105 1.373 0.0105 +PK8 C05 H051 SINGLE n 1.085 0.0150 0.947 0.0100 +PK8 C06 H061 SINGLE n 1.085 0.0150 0.947 0.0100 +PK8 C07 H071 SINGLE n 1.085 0.0150 0.940 0.0161 +PK8 C08 H081 SINGLE n 1.085 0.0150 0.943 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +PK8 ZN2 O01 N09 109.47 5.0 +PK8 ZN2 S03 C04 109.47 5.0 +PK8 N09 C04 S03 119.636 3.00 +PK8 N09 C04 C05 119.732 1.63 +PK8 S03 C04 C05 120.632 3.00 +PK8 C04 C05 C06 120.461 1.50 +PK8 C04 C05 H051 119.288 1.50 +PK8 C06 C05 H051 120.251 3.00 +PK8 C07 C06 C05 119.456 1.50 +PK8 C07 C06 H061 120.481 1.50 +PK8 C05 C06 H061 120.063 3.00 +PK8 C08 C07 C06 119.413 1.50 +PK8 C08 C07 H071 119.949 1.81 +PK8 C06 C07 H071 120.638 1.50 +PK8 N09 C08 C07 120.350 1.50 +PK8 N09 C08 H081 119.357 1.94 +PK8 C07 C08 H081 120.293 3.00 +PK8 O01 N09 C08 120.385 1.50 +PK8 O01 N09 C04 119.027 1.50 +PK8 C08 N09 C04 120.588 3.00 +PK8 O01 ZN2 S03 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +PK8 const_0 S03 C04 C05 C06 180.000 0.0 1 +PK8 const_1 S03 C04 N09 O01 0.000 0.0 1 +PK8 const_2 C04 C05 C06 C07 0.000 0.0 1 +PK8 const_3 C05 C06 C07 C08 0.000 0.0 1 +PK8 const_4 C06 C07 C08 N09 0.000 0.0 1 +PK8 const_5 C07 C08 N09 O01 180.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +PK8 plan-1 C04 0.020 +PK8 plan-1 C05 0.020 +PK8 plan-1 C06 0.020 +PK8 plan-1 C07 0.020 +PK8 plan-1 C08 0.020 +PK8 plan-1 H051 0.020 +PK8 plan-1 H061 0.020 +PK8 plan-1 H071 0.020 +PK8 plan-1 H081 0.020 +PK8 plan-1 N09 0.020 +PK8 plan-1 O01 0.020 +PK8 plan-1 S03 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PK8 ring-1 C04 NO +PK8 ring-1 C05 NO +PK8 ring-1 C06 NO +PK8 ring-1 C07 NO +PK8 ring-1 C08 NO +PK8 ring-1 N09 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PK8 acedrg 311 'dictionary generator' +PK8 'acedrg_database' 12 'data source' +PK8 rdkit 2019.09.1 'Chemoinformatics tool' +PK8 servalcat 0.4.93 'optimization tool' +PK8 metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/PL1.cif b/p/PL1.cif index 40e56c3e0..8c7c20b69 100644 --- a/p/PL1.cif +++ b/p/PL1.cif @@ -7,166 +7,167 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PL1 PL1 'COBALT (III)-DEGLYCOPEPLEOMYCIN ' NON-POLYMER 148 80 . +PL1 PL1 "COBALT (III)-DEGLYCOPEPLEOMYCIN" NON-POLYMER 147 79 . data_comp_PL1 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PL1 O49 O O 0.000 0.000 0.000 0.000 -PL1 C49 C C 0.000 -0.717 0.329 0.926 -PL1 NP N NH1 0.000 -0.424 -0.070 2.179 -PL1 HNP H H 0.000 -1.020 0.203 2.948 -PL1 C51 C CH2 0.000 0.756 -0.900 2.426 -PL1 H6E H H 0.000 1.651 -0.364 2.103 -PL1 H6X H H 0.000 0.669 -1.832 1.865 -PL1 C52 C CH2 0.000 0.858 -1.211 3.922 -PL1 H7E H H 0.000 -0.038 -1.746 4.243 -PL1 H7X H H 0.000 0.944 -0.278 4.482 -PL1 C53 C CH2 0.000 2.091 -2.078 4.179 -PL1 H8E H H 0.000 2.987 -1.542 3.856 -PL1 H8X H H 0.000 2.004 -3.010 3.617 -PL1 NQ N NH1 0.000 2.188 -2.377 5.615 -PL1 HNQ H H 0.000 1.554 -2.071 6.338 -PL1 C54 C CH1 0.000 3.387 -3.207 5.793 -PL1 H54 H H 0.000 3.507 -3.868 4.923 -PL1 CE C CH3 0.000 4.617 -2.307 5.924 -PL1 HEC H H 0.000 5.482 -2.905 6.053 -PL1 HEB H H 0.000 4.723 -1.720 5.047 -PL1 HEA H H 0.000 4.502 -1.669 6.762 -PL1 C56 C CR6 0.000 3.240 -4.040 7.040 -PL1 C61 C CR16 0.000 2.679 -3.490 8.177 -PL1 H61 H H 0.000 2.349 -2.458 8.173 -PL1 C60 C CR16 0.000 2.539 -4.255 9.320 -PL1 H60 H H 0.000 2.093 -3.826 10.208 -PL1 C59 C CR16 0.000 2.970 -5.570 9.327 -PL1 H59 H H 0.000 2.864 -6.169 10.223 -PL1 C58 C CR16 0.000 3.536 -6.118 8.192 -PL1 H58 H H 0.000 3.873 -7.147 8.199 -PL1 C57 C CR16 0.000 3.671 -5.354 7.049 -PL1 H57 H H 0.000 4.115 -5.784 6.159 -PL1 C48 C CR5 0.000 -1.905 1.164 0.677 -PL1 NO N NRD5 0.000 -2.690 1.531 1.680 -PL1 C46 C CR5 0.000 -3.755 2.275 1.444 -PL1 S46 S S2 0.000 -3.657 2.497 -0.324 -PL1 C47 C CR15 0.000 -2.211 1.575 -0.596 -PL1 H47 H H 0.000 -1.689 1.377 -1.524 -PL1 C45 C CR5 0.000 -4.761 2.793 2.396 -PL1 NN N NRD5 0.000 -5.779 3.534 1.980 -PL1 C43 C CR5 0.000 -6.671 4.001 2.817 -PL1 S43 S S2 0.000 -6.117 3.384 4.341 -PL1 C44 C CR15 0.000 -4.676 2.518 3.736 -PL1 H44 H H 0.000 -3.939 1.938 4.278 -PL1 C42 C CH2 0.000 -7.879 4.855 2.527 -PL1 H2E H H 0.000 -7.678 5.487 1.660 -PL1 H2X H H 0.000 -8.095 5.485 3.393 -PL1 C41 C CH2 0.000 -9.082 3.955 2.237 -PL1 H1E H H 0.000 -9.280 3.322 3.105 -PL1 H1X H H 0.000 -8.864 3.325 1.372 -PL1 NM N NH1 0.000 -10.257 4.784 1.957 -PL1 HNM H H 0.000 -10.180 5.791 1.977 -PL1 C40 C C 0.000 -11.439 4.204 1.672 -PL1 O40 O O 0.000 -11.513 2.998 1.568 -PL1 C37 C CH1 0.000 -12.669 5.054 1.482 -PL1 H37 H H 0.000 -12.404 5.965 0.927 -PL1 C38 C CH1 0.000 -13.239 5.439 2.848 -PL1 H38 H H 0.000 -12.498 6.037 3.398 -PL1 OH3 O OH1 0.000 -13.540 4.255 3.590 -PL1 HO3 H H 0.000 -12.732 3.737 3.712 -PL1 CD C CH3 0.000 -14.515 6.259 2.657 -PL1 HDC H H 0.000 -14.318 7.076 2.012 -PL1 HDB H H 0.000 -15.269 5.648 2.231 -PL1 HDA H H 0.000 -14.846 6.624 3.595 -PL1 NL N NH1 0.000 -13.674 4.299 0.730 -PL1 HNL H H 0.000 -13.665 3.289 0.749 -PL1 C36 C C 0.000 -14.609 4.951 0.012 -PL1 O36 O O 0.000 -14.620 6.163 -0.011 -PL1 C34 C CH1 0.000 -15.643 4.173 -0.762 -PL1 H34 H H 0.000 -15.142 3.531 -1.500 -PL1 CC C CH3 0.000 -16.454 3.305 0.202 -PL1 HCC H H 0.000 -15.818 2.590 0.657 -PL1 HCB H H 0.000 -16.889 3.916 0.950 -PL1 HCA H H 0.000 -17.220 2.804 -0.332 -PL1 C33 C CH1 0.000 -16.578 5.146 -1.483 -PL1 H33 H H 0.000 -15.987 5.814 -2.125 -PL1 OH2 O OH1 0.000 -17.295 5.921 -0.520 -PL1 HO2 H H 0.000 -17.814 5.332 0.045 -PL1 C31 C CH1 0.000 -17.569 4.357 -2.342 -PL1 H31 H H 0.000 -18.150 3.679 -1.702 -PL1 CB C CH3 0.000 -18.516 5.330 -3.049 -PL1 HBC H H 0.000 -17.966 5.933 -3.724 -PL1 HBB H H 0.000 -19.250 4.784 -3.584 -PL1 HBA H H 0.000 -18.990 5.948 -2.331 -PL1 NK N NH1 0.000 -16.836 3.577 -3.341 -PL1 HNK H H 0.000 -15.919 3.875 -3.641 -PL1 C30 C C 0.000 -17.385 2.461 -3.861 -PL1 O30 O O 0.000 -18.445 2.053 -3.436 -PL1 C13 C CH1 0.000 -16.681 1.720 -4.969 -PL1 H13 H H 0.000 -15.595 1.763 -4.807 -PL1 C14 C CH1 0.000 -17.023 2.370 -6.312 -PL1 H14 H H 0.000 -18.099 2.263 -6.508 -PL1 OH1 O OH1 0.000 -16.682 3.757 -6.272 -PL1 HO1 H H 0.000 -17.246 4.208 -5.629 -PL1 C27 C CR5 0.000 -16.243 1.693 -7.410 -PL1 NJ N NRD5 0.000 -14.910 1.547 -7.455 -PL1 C29 C CR15 0.000 -14.584 0.911 -8.547 -PL1 H29 H H 0.000 -13.578 0.647 -8.847 -PL1 NI N NR15 0.000 -15.710 0.638 -9.242 -PL1 HNI H H 0.000 -15.766 0.143 -10.155 -PL1 C28 C CR15 0.000 -16.762 1.134 -8.520 -PL1 H28 H H 0.000 -17.809 1.086 -8.790 -PL1 NH N NH1 0.000 -17.120 0.323 -4.977 -PL1 HNH H H 0.000 -18.102 0.101 -4.902 -PL1 C12 C C 0.000 -16.211 -0.668 -5.086 -PL1 O12 O O 0.000 -15.043 -0.401 -5.287 -PL1 C10 C CR6 0.000 -16.638 -2.083 -4.960 -PL1 NG N NR6 1.000 -16.606 -2.697 -3.777 -PL1 CO CO CO 0.000 -16.046 -1.789 -2.315 -PL1 O1P O O2 0.000 -15.514 -0.925 -0.926 -PL1 O2P O OH1 0.000 -16.358 0.273 -0.822 -PL1 H2P H H 0.000 -16.277 0.902 -0.068 -PL1 C7 C CR6 0.000 -16.988 -3.951 -3.655 -PL1 NE N NRD6 0.000 -17.405 -4.657 -4.686 -PL1 C8 C CR6 0.000 -17.461 -4.124 -5.901 -PL1 NF N NH2 0.000 -17.900 -4.875 -6.980 -PL1 HF2 H H 0.000 -18.183 -5.842 -6.854 -PL1 HF1 H H 0.000 -17.944 -4.468 -7.909 -PL1 C9 C CR6 0.000 -17.071 -2.792 -6.076 -PL1 CA C CH3 0.000 -17.118 -2.143 -7.435 -PL1 HAC H H 0.000 -17.845 -2.628 -8.033 -PL1 HAB H H 0.000 -17.372 -1.121 -7.330 -PL1 HAA H H 0.000 -16.169 -2.225 -7.898 -PL1 C6 C CH1 0.000 -16.940 -4.599 -2.295 -PL1 H6 H H 0.000 -16.555 -3.879 -1.559 -PL1 C5 C CH2 0.000 -16.020 -5.820 -2.344 -PL1 H5E H H 0.000 -16.376 -6.513 -3.109 -PL1 H5X H H 0.000 -16.025 -6.318 -1.372 -PL1 C4 C C 0.000 -14.618 -5.379 -2.677 -PL1 O4 O O 0.000 -14.359 -4.198 -2.765 -PL1 ND N NH2 0.000 -13.651 -6.297 -2.875 -PL1 HD2 H H 0.000 -12.708 -6.005 -3.099 -PL1 HD1 H H 0.000 -13.862 -7.285 -2.801 -PL1 NC N NH1 0.000 -18.293 -5.020 -1.907 -PL1 HNC H H 0.000 -19.058 -5.239 -2.528 -PL1 C3 C CH2 0.000 -18.317 -5.062 -0.438 -PL1 H3E H H 0.000 -18.156 -4.056 -0.044 -PL1 H3X H H 0.000 -17.525 -5.723 -0.080 -PL1 C2 C CH1 0.000 -19.674 -5.586 0.036 -PL1 H2 H H 0.000 -19.797 -6.629 -0.287 -PL1 NB N NH2 0.000 -20.745 -4.764 -0.545 -PL1 HB2 H H 0.000 -21.447 -5.186 -1.142 -PL1 HB1 H H 0.000 -20.789 -3.770 -0.353 -PL1 C1 C C 0.000 -19.744 -5.513 1.539 -PL1 O1 O O 0.000 -20.331 -4.597 2.075 -PL1 NA N NH2 0.000 -19.154 -6.465 2.288 -PL1 HA2 H H 0.000 -19.198 -6.421 3.299 -PL1 HA1 H H 0.000 -18.662 -7.232 1.845 +PL1 CO CO CO CO 1.00 18.464 -11.621 19.002 +PL1 C1 C1 C C 0 18.383 -13.680 23.565 +PL1 C10 C10 C CR6 0 18.542 -8.833 19.493 +PL1 C12 C12 C C 0 20.054 -8.971 19.546 +PL1 C13 C13 C CH1 0 21.940 -10.469 20.205 +PL1 C14 C14 C CH1 0 22.193 -11.658 21.165 +PL1 C2 C2 C CH1 0 17.722 -12.545 22.776 +PL1 C27 C27 C CR5 0 21.637 -12.975 20.713 +PL1 C28 C28 C CR15 0 22.298 -14.167 20.510 +PL1 C29 C29 C CR15 0 20.189 -14.422 20.083 +PL1 C3 C3 C CH2 0 16.814 -13.124 21.669 +PL1 C30 C30 C C 0 22.634 -10.758 18.863 +PL1 C31 C31 C CH1 0 22.458 -11.660 16.514 +PL1 C33 C33 C CH1 0 21.735 -12.842 15.817 +PL1 C34 C34 C CH1 0 21.784 -14.211 16.554 +PL1 C36 C36 C C 0 20.547 -15.120 16.422 +PL1 C37 C37 C CH1 0 18.397 -15.630 15.062 +PL1 C38 C38 C CH1 0 17.384 -15.557 16.238 +PL1 C4 C4 C C 0 13.517 -11.818 21.494 +PL1 C40 C40 C C 0 17.840 -15.067 13.735 +PL1 C41 C41 C CH2 0 15.853 -14.197 12.520 +PL1 C42 C42 C CH2 0 15.872 -12.756 13.017 +PL1 C43 C43 C CR5 0 14.970 -11.843 12.254 +PL1 C44 C44 C CR15 0 13.934 -10.192 10.750 +PL1 C45 C45 C CR5 0 13.083 -10.775 11.646 +PL1 C46 C46 C CR5 0 11.666 -10.509 11.828 +PL1 C47 C47 C CR15 0 9.310 -10.516 12.497 +PL1 C48 C48 C CR5 0 9.654 -9.557 11.591 +PL1 C49 C49 C C 0 8.760 -8.514 11.009 +PL1 C5 C5 C CH2 0 14.736 -10.917 21.411 +PL1 C51 C51 C CH2 0 6.524 -7.403 11.077 +PL1 C52 C52 C CH2 0 6.767 -5.970 11.576 +PL1 C53 C53 C CH2 0 6.707 -4.855 10.543 +PL1 C54 C54 C CH1 0 6.719 -2.390 11.114 +PL1 C56 C56 C CR6 0 7.082 -1.340 10.065 +PL1 C57 C57 C CR16 0 8.397 -0.906 9.869 +PL1 C58 C58 C CR16 0 8.697 0.051 8.912 +PL1 C59 C59 C CR16 0 7.699 0.596 8.142 +PL1 C6 C6 C CH1 0 15.736 -11.204 20.257 +PL1 C60 C60 C CR16 0 6.399 0.189 8.319 +PL1 C61 C61 C CR16 0 6.088 -0.768 9.273 +PL1 C7 C7 C CR6 0 16.513 -9.943 19.863 +PL1 C8 C8 C CR6 0 16.441 -7.750 19.073 +PL1 C9 C9 C CR6 0 17.862 -7.672 19.065 +PL1 CA CA C CH3 0 18.580 -6.411 18.640 +PL1 CB CB C CH3 0 22.439 -10.358 15.690 +PL1 CC CC C CH3 0 23.037 -15.054 16.214 +PL1 CD CD C CH3 0 16.982 -14.175 16.708 +PL1 CE CE C CH3 0 6.899 -1.857 12.533 +PL1 NA NA N NH2 0 17.705 -14.188 24.590 +PL1 NB NB N N32 0 18.707 -11.570 22.290 +PL1 NC NC N N31 0 16.689 -12.340 20.417 +PL1 ND ND N NH2 0 12.588 -11.689 20.553 +PL1 NE NE N NRD6 0 15.812 -8.886 19.450 +PL1 NF NF N NH2 0 15.608 -6.748 18.718 +PL1 NG NG N NRD6 1 17.850 -9.942 19.824 +PL1 NH NH N NH1 0 20.526 -10.105 20.106 +PL1 NI NI N NR15 0 21.353 -15.075 20.105 +PL1 NJ NJ N NRD5 0 20.328 -13.154 20.445 +PL1 NK NK N NH1 0 21.940 -11.337 17.858 +PL1 NL NL N NH1 0 19.698 -15.025 15.367 +PL1 NM NM N NH1 0 16.521 -15.089 13.460 +PL1 NN NN N NRD5 0 13.690 -11.679 12.491 +PL1 NO NO N NRD5 0 10.994 -9.562 11.227 +PL1 NP NP N NH1 0 7.534 -8.358 11.550 +PL1 NQ NQ N N31 0 7.466 -3.671 11.016 +PL1 O1 O1 O O 0 19.496 -14.091 23.241 +PL1 O12 O12 O O 0 20.804 -8.108 19.083 +PL1 O1P O1P O OC -1 18.973 -11.329 17.109 +PL1 O2P O2P O OH1 0 18.168 -10.389 16.546 +PL1 O30 O30 O O 0 23.829 -10.440 18.759 +PL1 O36 O36 O O 0 20.393 -15.973 17.301 +PL1 O4 O4 O O 0 13.395 -12.623 22.424 +PL1 O40 O40 O O 0 18.659 -14.636 12.907 +PL1 O49 O49 O O 0 9.139 -7.829 10.053 +PL1 OH1 OH1 O OH1 0 21.642 -11.308 22.433 +PL1 OH2 OH2 O OH1 0 22.258 -12.947 14.477 +PL1 OH3 OH3 O OH1 0 16.227 -16.310 15.870 +PL1 S43 S43 S S2 0 15.502 -10.831 10.962 +PL1 S46 S46 S S2 0 10.681 -11.455 12.875 +PL1 H13 H13 H H 0 22.410 -9.684 20.587 +PL1 H14 H14 H H 0 23.170 -11.766 21.280 +PL1 H2 H2 H H 0 17.145 -12.048 23.400 +PL1 H28 H28 H H 0 23.222 -14.344 20.619 +PL1 H29 H29 H H 0 19.363 -14.820 19.834 +PL1 H3E H3E H H 0 15.926 -13.287 22.052 +PL1 H3X H3X H H 0 17.173 -14.006 21.423 +PL1 H31 H31 H H 0 23.404 -11.915 16.609 +PL1 H33 H33 H H 0 20.782 -12.591 15.728 +PL1 H34 H34 H H 0 21.900 -14.021 17.515 +PL1 H37 H37 H H 0 18.571 -16.592 14.902 +PL1 H38 H38 H H 0 17.811 -16.010 17.002 +PL1 H1E H1E H H 0 16.306 -14.250 11.654 +PL1 H1X H1X H H 0 14.927 -14.489 12.409 +PL1 H2E H2E H H 0 16.788 -12.411 12.959 +PL1 H2X H2X H H 0 15.606 -12.741 13.960 +PL1 H44 H44 H H 0 13.699 -9.555 10.100 +PL1 H47 H47 H H 0 8.450 -10.666 12.852 +PL1 H5E H5E H H 0 15.199 -10.931 22.258 +PL1 H5X H5X H H 0 14.423 -10.005 21.332 +PL1 H6E H6E H H 0 6.509 -7.419 10.097 +PL1 H6X H6X H H 0 5.644 -7.702 11.385 +PL1 H7E H7E H H 0 7.647 -5.940 12.013 +PL1 H7X H7X H H 0 6.110 -5.774 12.279 +PL1 H8E H8E H H 0 5.770 -4.630 10.369 +PL1 H8X H8X H H 0 7.096 -5.168 9.700 +PL1 H54 H54 H H 0 5.757 -2.586 11.012 +PL1 H57 H57 H H 0 9.091 -1.275 10.392 +PL1 H58 H58 H H 0 9.591 0.329 8.791 +PL1 H59 H59 H H 0 7.906 1.248 7.491 +PL1 H6 H6 H H 0 15.160 -11.438 19.484 +PL1 H60 H60 H H 0 5.713 0.563 7.790 +PL1 H61 H61 H H 0 5.190 -1.038 9.383 +PL1 HAA HAA H H 0 17.950 -5.731 18.364 +PL1 HAB HAB H H 0 19.166 -6.607 17.891 +PL1 HAC HAC H H 0 19.107 -6.071 19.383 +PL1 HBA HBA H H 0 22.850 -9.643 16.202 +PL1 HBB HBB H H 0 21.521 -10.114 15.480 +PL1 HBC HBC H H 0 22.937 -10.482 14.864 +PL1 HCA HCA H H 0 23.058 -15.844 16.780 +PL1 HCB HCB H H 0 23.840 -14.527 16.368 +PL1 HCC HCC H H 0 23.004 -15.329 15.283 +PL1 HDA HDA H H 0 16.336 -14.255 17.431 +PL1 HDB HDB H H 0 16.582 -13.682 15.973 +PL1 HDC HDC H H 0 17.766 -13.701 17.029 +PL1 HEA HEA H H 0 7.844 -1.718 12.711 +PL1 HEB HEB H H 0 6.542 -2.500 13.169 +PL1 HEC HEC H H 0 6.425 -1.014 12.626 +PL1 HA1 HA1 H H 0 18.072 -14.843 25.063 +PL1 HA2 HA2 H H 0 16.894 -13.900 24.818 +PL1 HB1 HB1 H H 0 18.275 -10.817 22.023 +PL1 HB2 HB2 H H 0 19.279 -11.339 22.957 +PL1 HNC HNC H H 0 16.499 -12.937 19.776 +PL1 HD1 HD1 H H 0 11.872 -12.213 20.578 +PL1 HD2 HD2 H H 0 12.656 -11.087 19.900 +PL1 HF1 HF1 H H 0 14.744 -6.895 18.737 +PL1 HF2 HF2 H H 0 15.861 -5.952 18.478 +PL1 HNH HNH H H 0 19.950 -10.650 20.468 +PL1 HNI HNI H H 0 21.495 -15.927 19.901 +PL1 HNK HNK H H 0 21.110 -11.537 17.988 +PL1 HNL HNL H H 0 19.979 -14.559 14.694 +PL1 HNM HNM H H 0 16.004 -15.708 13.802 +PL1 HNP HNP H H 0 7.320 -8.833 12.237 +PL1 HNQ HNQ H H 0 8.190 -3.586 10.499 +PL1 H2P H2P H H 0 17.419 -10.754 16.304 +PL1 HO1 HO1 H H 0 21.841 -11.904 23.012 +PL1 HO2 HO2 H H 0 21.740 -13.401 13.956 +PL1 HO3 HO3 H H 0 15.721 -16.477 16.554 loop_ _chem_comp_tree.comp_id @@ -176,319 +177,472 @@ _chem_comp_tree.atom_forward _chem_comp_tree.connect_type PL1 O49 n/a C49 START PL1 C49 O49 C48 . -PL1 NP C49 C51 . -PL1 HNP NP . . -PL1 C51 NP C52 . -PL1 H6E C51 . . -PL1 H6X C51 . . +PL1 NP C49 C51 . +PL1 HNP NP . . +PL1 C51 NP C52 . +PL1 H6E C51 . . +PL1 H6X C51 . . PL1 C52 C51 C53 . -PL1 H7E C52 . . -PL1 H7X C52 . . -PL1 C53 C52 NQ . -PL1 H8E C53 . . -PL1 H8X C53 . . -PL1 NQ C53 C54 . -PL1 HNQ NQ . . -PL1 C54 NQ C56 . -PL1 H54 C54 . . -PL1 CE C54 HEA . -PL1 HEC CE . . -PL1 HEB CE . . -PL1 HEA CE . . +PL1 H7E C52 . . +PL1 H7X C52 . . +PL1 C53 C52 NQ . +PL1 H8E C53 . . +PL1 H8X C53 . . +PL1 NQ C53 C54 . +PL1 HNQ NQ . . +PL1 C54 NQ C56 . +PL1 H54 C54 . . +PL1 CE C54 HEA . +PL1 HEC CE . . +PL1 HEB CE . . +PL1 HEA CE . . PL1 C56 C54 C61 . PL1 C61 C56 C60 . -PL1 H61 C61 . . +PL1 H61 C61 . . PL1 C60 C61 C59 . -PL1 H60 C60 . . +PL1 H60 C60 . . PL1 C59 C60 C58 . -PL1 H59 C59 . . +PL1 H59 C59 . . PL1 C58 C59 C57 . -PL1 H58 C58 . . +PL1 H58 C58 . . PL1 C57 C58 H57 . -PL1 H57 C57 . . -PL1 C48 C49 NO . -PL1 NO C48 C46 . -PL1 C46 NO C45 . +PL1 H57 C57 . . +PL1 C48 C49 NO . +PL1 NO C48 C46 . +PL1 C46 NO C45 . PL1 S46 C46 C47 . PL1 C47 S46 H47 . -PL1 H47 C47 . . -PL1 C45 C46 NN . -PL1 NN C45 C43 . -PL1 C43 NN C42 . +PL1 H47 C47 . . +PL1 C45 C46 NN . +PL1 NN C45 C43 . +PL1 C43 NN C42 . PL1 S43 C43 C44 . PL1 C44 S43 H44 . -PL1 H44 C44 . . +PL1 H44 C44 . . PL1 C42 C43 C41 . -PL1 H2E C42 . . -PL1 H2X C42 . . -PL1 C41 C42 NM . -PL1 H1E C41 . . -PL1 H1X C41 . . -PL1 NM C41 C40 . -PL1 HNM NM . . -PL1 C40 NM C37 . -PL1 O40 C40 . . -PL1 C37 C40 NL . -PL1 H37 C37 . . -PL1 C38 C37 CD . -PL1 H38 C38 . . +PL1 H2E C42 . . +PL1 H2X C42 . . +PL1 C41 C42 NM . +PL1 H1E C41 . . +PL1 H1X C41 . . +PL1 NM C41 C40 . +PL1 HNM NM . . +PL1 C40 NM C37 . +PL1 O40 C40 . . +PL1 C37 C40 NL . +PL1 H37 C37 . . +PL1 C38 C37 CD . +PL1 H38 C38 . . PL1 OH3 C38 HO3 . -PL1 HO3 OH3 . . -PL1 CD C38 HDA . -PL1 HDC CD . . -PL1 HDB CD . . -PL1 HDA CD . . -PL1 NL C37 C36 . -PL1 HNL NL . . -PL1 C36 NL C34 . -PL1 O36 C36 . . +PL1 HO3 OH3 . . +PL1 CD C38 HDA . +PL1 HDC CD . . +PL1 HDB CD . . +PL1 HDA CD . . +PL1 NL C37 C36 . +PL1 HNL NL . . +PL1 C36 NL C34 . +PL1 O36 C36 . . PL1 C34 C36 C33 . -PL1 H34 C34 . . -PL1 CC C34 HCA . -PL1 HCC CC . . -PL1 HCB CC . . -PL1 HCA CC . . +PL1 H34 C34 . . +PL1 CC C34 HCA . +PL1 HCC CC . . +PL1 HCB CC . . +PL1 HCA CC . . PL1 C33 C34 C31 . -PL1 H33 C33 . . +PL1 H33 C33 . . PL1 OH2 C33 HO2 . -PL1 HO2 OH2 . . -PL1 C31 C33 NK . -PL1 H31 C31 . . -PL1 CB C31 HBA . -PL1 HBC CB . . -PL1 HBB CB . . -PL1 HBA CB . . -PL1 NK C31 C30 . -PL1 HNK NK . . -PL1 C30 NK C13 . -PL1 O30 C30 . . -PL1 C13 C30 NH . -PL1 H13 C13 . . +PL1 HO2 OH2 . . +PL1 C31 C33 NK . +PL1 H31 C31 . . +PL1 CB C31 HBA . +PL1 HBC CB . . +PL1 HBB CB . . +PL1 HBA CB . . +PL1 NK C31 C30 . +PL1 HNK NK . . +PL1 C30 NK C13 . +PL1 O30 C30 . . +PL1 C13 C30 NH . +PL1 H13 C13 . . PL1 C14 C13 C27 . -PL1 H14 C14 . . +PL1 H14 C14 . . PL1 OH1 C14 HO1 . -PL1 HO1 OH1 . . -PL1 C27 C14 NJ . -PL1 NJ C27 C29 . -PL1 C29 NJ NI . -PL1 H29 C29 . . -PL1 NI C29 C28 . -PL1 HNI NI . . -PL1 C28 NI H28 . -PL1 H28 C28 . . -PL1 NH C13 C12 . -PL1 HNH NH . . -PL1 C12 NH C10 . -PL1 O12 C12 . . -PL1 C10 C12 NG . -PL1 NG C10 C7 . -PL1 CO NG O1P . -PL1 O1P CO O2P . +PL1 HO1 OH1 . . +PL1 C27 C14 NJ . +PL1 NJ C27 C29 . +PL1 C29 NJ NI . +PL1 H29 C29 . . +PL1 NI C29 C28 . +PL1 HNI NI . . +PL1 C28 NI H28 . +PL1 H28 C28 . . +PL1 NH C13 C12 . +PL1 HNH NH . . +PL1 C12 NH C10 . +PL1 O12 C12 . . +PL1 C10 C12 NG . +PL1 NG C10 C7 . +PL1 CO NG O1P . +PL1 O1P CO O2P . PL1 O2P O1P H2P . -PL1 H2P O2P . . -PL1 C7 NG C6 . -PL1 NE C7 C8 . -PL1 C8 NE C9 . -PL1 NF C8 HF1 . -PL1 HF2 NF . . -PL1 HF1 NF . . -PL1 C9 C8 CA . -PL1 CA C9 HAA . -PL1 HAC CA . . -PL1 HAB CA . . -PL1 HAA CA . . -PL1 C6 C7 NC . -PL1 H6 C6 . . -PL1 C5 C6 C4 . -PL1 H5E C5 . . -PL1 H5X C5 . . -PL1 C4 C5 ND . -PL1 O4 C4 . . -PL1 ND C4 HD1 . -PL1 HD2 ND . . -PL1 HD1 ND . . -PL1 NC C6 C3 . -PL1 HNC NC . . -PL1 C3 NC C2 . -PL1 H3E C3 . . -PL1 H3X C3 . . -PL1 C2 C3 C1 . -PL1 H2 C2 . . -PL1 NB C2 HB1 . -PL1 HB2 NB . . -PL1 HB1 NB . . -PL1 C1 C2 NA . -PL1 O1 C1 . . -PL1 NA C1 HA1 . -PL1 HA2 NA . . -PL1 HA1 NA . END -PL1 C10 C9 . ADD -PL1 C27 C28 . ADD -PL1 C44 C45 . ADD -PL1 C47 C48 . ADD -PL1 C56 C57 . ADD +PL1 H2P O2P . . +PL1 C7 NG C6 . +PL1 NE C7 C8 . +PL1 C8 NE C9 . +PL1 NF C8 HF1 . +PL1 HF2 NF . . +PL1 HF1 NF . . +PL1 C9 C8 CA . +PL1 CA C9 HAA . +PL1 HAC CA . . +PL1 HAB CA . . +PL1 HAA CA . . +PL1 C6 C7 NC . +PL1 H6 C6 . . +PL1 C5 C6 C4 . +PL1 H5E C5 . . +PL1 H5X C5 . . +PL1 C4 C5 ND . +PL1 O4 C4 . . +PL1 ND C4 HD1 . +PL1 HD2 ND . . +PL1 HD1 ND . . +PL1 NC C6 C3 . +PL1 HNC NC . . +PL1 C3 NC C2 . +PL1 H3E C3 . . +PL1 H3X C3 . . +PL1 C2 C3 C1 . +PL1 H2 C2 . . +PL1 NB C2 HB1 . +PL1 HB2 NB . . +PL1 HB1 NB . . +PL1 C1 C2 NA . +PL1 O1 C1 . . +PL1 NA C1 HA1 . +PL1 HA2 NA . . +PL1 HA1 NA . END +PL1 C10 C9 . ADD +PL1 C27 C28 . ADD +PL1 C44 C45 . ADD +PL1 C47 C48 . ADD +PL1 C56 C57 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PL1 C1 C(CCHN)(NHH)(O) +PL1 C10 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CNO){1|C<4>,1|N<2>,1|N<3>} +PL1 C12 C(C[6a]C[6a]N[6a])(NCH)(O) +PL1 C13 C(CC[5a]HO)(CNO)(NCH)(H) +PL1 C14 C(C[5a]C[5a]N[5a])(CCHN)(OH)(H) +PL1 C2 C(CHHN)(CNO)(NHH)(H) +PL1 C27 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHO){2|H<1>} +PL1 C28 C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|H<1>} +PL1 C29 C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +PL1 C3 C(CCHN)(NCH)(H)2 +PL1 C30 C(CCHN)(NCH)(O) +PL1 C31 C(CCHO)(CH3)(NCH)(H) +PL1 C33 C(CCCH)(CCHN)(OH)(H) +PL1 C34 C(CCHO)(CH3)(CNO)(H) +PL1 C36 C(CCCH)(NCH)(O) +PL1 C37 C(CCHO)(CNO)(NCH)(H) +PL1 C38 C(CCHN)(CH3)(OH)(H) +PL1 C4 C(CCHH)(NHH)(O) +PL1 C40 C(CCHN)(NCH)(O) +PL1 C41 C(CC[5a]HH)(NCH)(H)2 +PL1 C42 C(C[5a]N[5a]S[5a])(CHHN)(H)2 +PL1 C43 C[5a](N[5a]C[5a])(S[5a]C[5a])(CCHH){1|C<3>,1|H<1>} +PL1 C44 C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H){1|C<4>,1|N<2>,1|S<2>} +PL1 C45 C[5a](C[5a]N[5a]S[5a])(C[5a]S[5a]H)(N[5a]C[5a]){1|C<4>,2|C<3>} +PL1 C46 C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|S<2>,2|C<3>,2|H<1>} +PL1 C47 C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<3>} +PL1 C48 C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CNO){1|C<3>} +PL1 C49 C(C[5a]C[5a]N[5a])(NCH)(O) +PL1 C5 C(CC[6a]HN)(CNO)(H)2 +PL1 C51 C(CCHH)(NCH)(H)2 +PL1 C52 C(CHHN)2(H)2 +PL1 C53 C(CCHH)(NCH)(H)2 +PL1 C54 C(C[6a]C[6a]2)(CH3)(NCH)(H) +PL1 C56 C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>} +PL1 C57 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +PL1 C58 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +PL1 C59 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +PL1 C6 C(C[6a]N[6a]2)(CCHH)(NCH)(H) +PL1 C60 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +PL1 C61 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +PL1 C7 C[6a](N[6a]C[6a])2(CCHN){1|N<3>,2|C<3>} +PL1 C8 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|C<3>,1|C<4>,1|N<2>} +PL1 C9 C[6a](C[6a]N[6a]C)(C[6a]N[6a]N)(CH3){1|C<3>} +PL1 CA C(C[6a]C[6a]2)(H)3 +PL1 CB C(CCHN)(H)3 +PL1 CC C(CCCH)(H)3 +PL1 CD C(CCHO)(H)3 +PL1 CE C(CC[6a]HN)(H)3 +PL1 NA N(CCO)(H)2 +PL1 NB N(CCCH)(H)2 +PL1 NC N(CC[6a]CH)(CCHH)(H) +PL1 ND N(CCO)(H)2 +PL1 NE N[6a](C[6a]C[6a]N)(C[6a]N[6a]C){1|C<3>,1|C<4>} +PL1 NF N(C[6a]C[6a]N[6a])(H)2 +PL1 NG N[6a](C[6a]C[6a]C)(C[6a]N[6a]C){1|C<3>,1|C<4>} +PL1 NH N(CC[6a]O)(CCCH)(H) +PL1 NI N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>} +PL1 NJ N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){2|H<1>} +PL1 NK N(CCCH)(CCO)(H) +PL1 NL N(CCCH)(CCO)(H) +PL1 NM N(CCHH)(CCO)(H) +PL1 NN N[5a](C[5a]C[5a]2)(C[5a]S[5a]C){1|H<1>,1|N<2>,1|S<2>} +PL1 NO N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C){1|C<3>,1|H<1>,1|N<2>} +PL1 NP N(CC[5a]O)(CCHH)(H) +PL1 NQ N(CC[6a]CH)(CCHH)(H) +PL1 O1 O(CCN) +PL1 O12 O(CC[6a]N) +PL1 O1P O(OH) +PL1 O2P O(H)(O) +PL1 O30 O(CCN) +PL1 O36 O(CCN) +PL1 O4 O(CCN) +PL1 O40 O(CCN) +PL1 O49 O(CC[5a]N) +PL1 OH1 O(CC[5a]CH)(H) +PL1 OH2 O(CCCH)(H) +PL1 OH3 O(CCCH)(H) +PL1 S43 S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<3>} +PL1 S46 S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|N<2>,2|C<3>} +PL1 H13 H(CCCN) +PL1 H14 H(CC[5a]CO) +PL1 H2 H(CCCN) +PL1 H28 H(C[5a]C[5a]N[5a]) +PL1 H29 H(C[5a]N[5a]2) +PL1 H3E H(CCHN) +PL1 H3X H(CCHN) +PL1 H31 H(CCCN) +PL1 H33 H(CCCO) +PL1 H34 H(CC3) +PL1 H37 H(CCCN) +PL1 H38 H(CCCO) +PL1 H1E H(CCHN) +PL1 H1X H(CCHN) +PL1 H2E H(CC[5a]CH) +PL1 H2X H(CC[5a]CH) +PL1 H44 H(C[5a]C[5a]S[5a]) +PL1 H47 H(C[5a]C[5a]S[5a]) +PL1 H5E H(CCCH) +PL1 H5X H(CCCH) +PL1 H6E H(CCHN) +PL1 H6X H(CCHN) +PL1 H7E H(CCCH) +PL1 H7X H(CCCH) +PL1 H8E H(CCHN) +PL1 H8X H(CCHN) +PL1 H54 H(CC[6a]CN) +PL1 H57 H(C[6a]C[6a]2) +PL1 H58 H(C[6a]C[6a]2) +PL1 H59 H(C[6a]C[6a]2) +PL1 H6 H(CC[6a]CN) +PL1 H60 H(C[6a]C[6a]2) +PL1 H61 H(C[6a]C[6a]2) +PL1 HAA H(CC[6a]HH) +PL1 HAB H(CC[6a]HH) +PL1 HAC H(CC[6a]HH) +PL1 HBA H(CCHH) +PL1 HBB H(CCHH) +PL1 HBC H(CCHH) +PL1 HCA H(CCHH) +PL1 HCB H(CCHH) +PL1 HCC H(CCHH) +PL1 HDA H(CCHH) +PL1 HDB H(CCHH) +PL1 HDC H(CCHH) +PL1 HEA H(CCHH) +PL1 HEB H(CCHH) +PL1 HEC H(CCHH) +PL1 HA1 H(NCH) +PL1 HA2 H(NCH) +PL1 HB1 H(NCH) +PL1 HB2 H(NCH) +PL1 HNC H(NCC) +PL1 HD1 H(NCH) +PL1 HD2 H(NCH) +PL1 HF1 H(NC[6a]H) +PL1 HF2 H(NC[6a]H) +PL1 HNH H(NCC) +PL1 HNI H(N[5a]C[5a]2) +PL1 HNK H(NCC) +PL1 HNL H(NCC) +PL1 HNM H(NCC) +PL1 HNP H(NCC) +PL1 HNQ H(NCC) +PL1 H2P H(OO) +PL1 HO1 H(OC) +PL1 HO2 H(OC) +PL1 HO3 H(OC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PL1 C1 C2 single 1.500 0.020 1.500 0.020 -PL1 NA C1 single 1.332 0.020 1.332 0.020 -PL1 O1 C1 double 1.220 0.020 1.220 0.020 -PL1 C10 C12 single 1.500 0.020 1.500 0.020 -PL1 C10 C9 single 1.487 0.020 1.487 0.020 -PL1 NG C10 double 1.337 0.020 1.337 0.020 -PL1 C12 NH single 1.330 0.020 1.330 0.020 -PL1 O12 C12 double 1.220 0.020 1.220 0.020 -PL1 C14 C13 single 1.524 0.020 1.524 0.020 -PL1 C13 C30 single 1.500 0.020 1.500 0.020 -PL1 NH C13 single 1.450 0.020 1.450 0.020 -PL1 H13 C13 single 1.089 0.010 0.989 0.005 -PL1 C27 C14 single 1.480 0.020 1.480 0.020 -PL1 OH1 C14 single 1.432 0.020 1.432 0.020 -PL1 H14 C14 single 1.089 0.010 0.989 0.005 -PL1 C2 C3 single 1.524 0.020 1.524 0.020 -PL1 NB C2 single 1.450 0.020 1.450 0.020 -PL1 H2 C2 single 1.089 0.010 0.989 0.005 -PL1 C27 C28 double 1.387 0.020 1.387 0.020 -PL1 NJ C27 single 1.350 0.020 1.350 0.020 -PL1 C28 NI single 1.350 0.020 1.350 0.020 -PL1 H28 C28 single 1.082 0.013 0.975 0.010 -PL1 NI C29 single 1.350 0.020 1.350 0.020 -PL1 C29 NJ double 1.350 0.020 1.350 0.020 -PL1 H29 C29 single 1.082 0.013 0.975 0.010 -PL1 C3 NC single 1.450 0.020 1.450 0.020 -PL1 H3E C3 single 1.089 0.010 0.989 0.005 -PL1 H3X C3 single 1.089 0.010 0.989 0.005 -PL1 C30 NK single 1.330 0.020 1.330 0.020 -PL1 O30 C30 double 1.220 0.020 1.220 0.020 -PL1 C31 C33 single 1.524 0.020 1.524 0.020 -PL1 CB C31 single 1.524 0.020 1.524 0.020 -PL1 NK C31 single 1.450 0.020 1.450 0.020 -PL1 H31 C31 single 1.089 0.010 0.989 0.005 -PL1 C33 C34 single 1.524 0.020 1.524 0.020 -PL1 OH2 C33 single 1.432 0.020 1.432 0.020 -PL1 H33 C33 single 1.089 0.010 0.989 0.005 -PL1 C34 C36 single 1.500 0.020 1.500 0.020 -PL1 CC C34 single 1.524 0.020 1.524 0.020 -PL1 H34 C34 single 1.089 0.010 0.989 0.005 -PL1 C36 NL single 1.330 0.020 1.330 0.020 -PL1 O36 C36 double 1.220 0.020 1.220 0.020 -PL1 C38 C37 single 1.524 0.020 1.524 0.020 -PL1 C37 C40 single 1.500 0.020 1.500 0.020 -PL1 NL C37 single 1.450 0.020 1.450 0.020 -PL1 H37 C37 single 1.089 0.010 0.989 0.005 -PL1 CD C38 single 1.524 0.020 1.524 0.020 -PL1 OH3 C38 single 1.432 0.020 1.432 0.020 -PL1 H38 C38 single 1.089 0.010 0.989 0.005 -PL1 C4 C5 single 1.510 0.020 1.510 0.020 -PL1 ND C4 single 1.332 0.020 1.332 0.020 -PL1 O4 C4 double 1.220 0.020 1.220 0.020 -PL1 C40 NM single 1.330 0.020 1.330 0.020 -PL1 O40 C40 double 1.220 0.020 1.220 0.020 -PL1 C41 C42 single 1.524 0.020 1.524 0.020 -PL1 NM C41 single 1.450 0.020 1.450 0.020 -PL1 H1E C41 single 1.089 0.010 0.989 0.005 -PL1 H1X C41 single 1.089 0.010 0.989 0.005 -PL1 C42 C43 single 1.510 0.020 1.510 0.020 -PL1 H2E C42 single 1.089 0.010 0.989 0.005 -PL1 H2X C42 single 1.089 0.010 0.989 0.005 -PL1 C43 NN double 1.350 0.020 1.350 0.020 -PL1 S43 C43 single 1.745 0.020 1.745 0.020 -PL1 C44 C45 double 1.387 0.020 1.387 0.020 -PL1 C44 S43 single 1.745 0.020 1.745 0.020 -PL1 H44 C44 single 1.082 0.013 0.975 0.010 -PL1 C45 C46 single 1.490 0.020 1.490 0.020 -PL1 NN C45 single 1.350 0.020 1.350 0.020 -PL1 C46 NO double 1.350 0.020 1.350 0.020 -PL1 S46 C46 single 1.745 0.020 1.745 0.020 -PL1 C47 C48 double 1.387 0.020 1.387 0.020 -PL1 C47 S46 single 1.745 0.020 1.745 0.020 -PL1 H47 C47 single 1.082 0.013 0.975 0.010 -PL1 C48 C49 single 1.490 0.020 1.490 0.020 -PL1 NO C48 single 1.350 0.020 1.350 0.020 -PL1 NP C49 single 1.330 0.020 1.330 0.020 -PL1 C49 O49 double 1.220 0.020 1.220 0.020 -PL1 C5 C6 single 1.524 0.020 1.524 0.020 -PL1 H5E C5 single 1.089 0.010 0.989 0.005 -PL1 H5X C5 single 1.089 0.010 0.989 0.005 -PL1 C52 C51 single 1.524 0.020 1.524 0.020 -PL1 C51 NP single 1.450 0.020 1.450 0.020 -PL1 H6E C51 single 1.089 0.010 0.989 0.005 -PL1 H6X C51 single 1.089 0.010 0.989 0.005 -PL1 C53 C52 single 1.524 0.020 1.524 0.020 -PL1 H7E C52 single 1.089 0.010 0.989 0.005 -PL1 H7X C52 single 1.089 0.010 0.989 0.005 -PL1 NQ C53 single 1.450 0.020 1.450 0.020 -PL1 H8E C53 single 1.089 0.010 0.989 0.005 -PL1 H8X C53 single 1.089 0.010 0.989 0.005 -PL1 C56 C54 single 1.480 0.020 1.480 0.020 -PL1 CE C54 single 1.524 0.020 1.524 0.020 -PL1 C54 NQ single 1.450 0.020 1.450 0.020 -PL1 H54 C54 single 1.089 0.010 0.989 0.005 -PL1 C56 C57 double 1.390 0.020 1.390 0.020 -PL1 C61 C56 single 1.390 0.020 1.390 0.020 -PL1 C57 C58 single 1.390 0.020 1.390 0.020 -PL1 H57 C57 single 1.082 0.013 0.975 0.010 -PL1 C58 C59 double 1.390 0.020 1.390 0.020 -PL1 H58 C58 single 1.082 0.013 0.975 0.010 -PL1 C59 C60 single 1.390 0.020 1.390 0.020 -PL1 H59 C59 single 1.082 0.013 0.975 0.010 -PL1 C6 C7 single 1.480 0.020 1.480 0.020 -PL1 NC C6 single 1.450 0.020 1.450 0.020 -PL1 H6 C6 single 1.089 0.010 0.989 0.005 -PL1 C60 C61 double 1.390 0.020 1.390 0.020 -PL1 H60 C60 single 1.082 0.013 0.975 0.010 -PL1 H61 C61 single 1.082 0.013 0.975 0.010 -PL1 NE C7 double 1.350 0.020 1.350 0.020 -PL1 C7 NG single 1.410 0.020 1.410 0.020 -PL1 C9 C8 double 1.487 0.020 1.487 0.020 -PL1 C8 NE single 1.350 0.020 1.350 0.020 -PL1 NF C8 single 1.355 0.020 1.355 0.020 -PL1 CA C9 single 1.506 0.020 1.506 0.020 -PL1 HAA CA single 1.089 0.010 0.989 0.005 -PL1 HAB CA single 1.089 0.010 0.989 0.005 -PL1 HAC CA single 1.089 0.010 0.989 0.005 -PL1 HBA CB single 1.089 0.010 0.989 0.005 -PL1 HBB CB single 1.089 0.010 0.989 0.005 -PL1 HBC CB single 1.089 0.010 0.989 0.005 -PL1 HCA CC single 1.089 0.010 0.989 0.005 -PL1 HCB CC single 1.089 0.010 0.989 0.005 -PL1 HCC CC single 1.089 0.010 0.989 0.005 -PL1 HDA CD single 1.089 0.010 0.989 0.005 -PL1 HDB CD single 1.089 0.010 0.989 0.005 -PL1 HDC CD single 1.089 0.010 0.989 0.005 -PL1 HEA CE single 1.089 0.010 0.989 0.005 -PL1 HEB CE single 1.089 0.010 0.989 0.005 -PL1 HEC CE single 1.089 0.010 0.989 0.005 -PL1 HA1 NA single 1.016 0.010 0.899 0.007 -PL1 HA2 NA single 1.016 0.010 0.899 0.007 -PL1 HB1 NB single 1.036 0.016 0.914 0.007 -PL1 HB2 NB single 1.036 0.016 0.914 0.007 -PL1 HNC NC single 1.036 0.016 0.914 0.007 -PL1 HD1 ND single 1.016 0.010 0.899 0.007 -PL1 HD2 ND single 1.016 0.010 0.899 0.007 -PL1 HF1 NF single 1.016 0.010 0.899 0.007 -PL1 HF2 NF single 1.016 0.010 0.899 0.007 -PL1 CO NG single 1.890 0.020 1.890 0.020 -PL1 HNH NH single 1.016 0.010 0.899 0.007 -PL1 HNI NI single 1.016 0.010 0.899 0.007 -PL1 HNK NK single 1.016 0.010 0.899 0.007 -PL1 HNL NL single 1.016 0.010 0.899 0.007 -PL1 HNM NM single 1.016 0.010 0.899 0.007 -PL1 HNP NP single 1.016 0.010 0.899 0.007 -PL1 HNQ NQ single 1.036 0.016 0.914 0.007 -PL1 O2P O1P single 1.369 0.020 1.369 0.020 -PL1 O1P CO single 1.825 0.020 1.825 0.020 -PL1 H2P O2P single 0.970 0.012 0.839 0.014 -PL1 HO1 OH1 single 0.970 0.012 0.839 0.014 -PL1 HO2 OH2 single 0.970 0.012 0.839 0.014 -PL1 HO3 OH3 single 0.970 0.012 0.839 0.014 +PL1 NG CO SINGLE n 2.05 0.11 2.05 0.11 +PL1 O1P CO SINGLE n 2.07 0.09 2.07 0.09 +PL1 C1 C2 SINGLE n 1.526 0.0100 1.526 0.0100 +PL1 C1 NA SINGLE n 1.324 0.0120 1.324 0.0120 +PL1 C1 O1 DOUBLE n 1.229 0.0152 1.229 0.0152 +PL1 C10 C12 SINGLE n 1.505 0.0100 1.505 0.0100 +PL1 C10 C9 SINGLE y 1.400 0.0100 1.400 0.0100 +PL1 C10 NG DOUBLE y 1.341 0.0133 1.341 0.0133 +PL1 C12 NH SINGLE n 1.335 0.0138 1.335 0.0138 +PL1 C12 O12 DOUBLE n 1.230 0.0143 1.230 0.0143 +PL1 C13 C14 SINGLE n 1.541 0.0117 1.541 0.0117 +PL1 C13 C30 SINGLE n 1.528 0.0110 1.528 0.0110 +PL1 C13 NH SINGLE n 1.452 0.0112 1.452 0.0112 +PL1 C14 C27 SINGLE n 1.495 0.0124 1.495 0.0124 +PL1 C14 OH1 SINGLE n 1.423 0.0136 1.423 0.0136 +PL1 C2 C3 SINGLE n 1.531 0.0136 1.531 0.0136 +PL1 C2 NB SINGLE n 1.463 0.0162 1.463 0.0162 +PL1 C27 C28 DOUBLE y 1.379 0.0200 1.379 0.0200 +PL1 C27 NJ SINGLE y 1.342 0.0200 1.342 0.0200 +PL1 C28 NI SINGLE y 1.373 0.0100 1.373 0.0100 +PL1 C29 NI SINGLE y 1.335 0.0127 1.335 0.0127 +PL1 C29 NJ DOUBLE y 1.325 0.0108 1.325 0.0108 +PL1 C3 NC SINGLE n 1.469 0.0100 1.469 0.0100 +PL1 C30 NK SINGLE n 1.340 0.0100 1.340 0.0100 +PL1 C30 O30 DOUBLE n 1.235 0.0159 1.235 0.0159 +PL1 C31 C33 SINGLE n 1.536 0.0101 1.536 0.0101 +PL1 C31 CB SINGLE n 1.520 0.0171 1.520 0.0171 +PL1 C31 NK SINGLE n 1.462 0.0113 1.462 0.0113 +PL1 C33 C34 SINGLE n 1.535 0.0100 1.535 0.0100 +PL1 C33 OH2 SINGLE n 1.435 0.0108 1.435 0.0108 +PL1 C34 C36 SINGLE n 1.525 0.0100 1.525 0.0100 +PL1 C34 CC SINGLE n 1.534 0.0134 1.534 0.0134 +PL1 C36 NL SINGLE n 1.343 0.0102 1.343 0.0102 +PL1 C36 O36 DOUBLE n 1.227 0.0169 1.227 0.0169 +PL1 C37 C38 SINGLE n 1.540 0.0100 1.540 0.0100 +PL1 C37 C40 SINGLE n 1.528 0.0111 1.528 0.0111 +PL1 C37 NL SINGLE n 1.455 0.0100 1.455 0.0100 +PL1 C38 CD SINGLE n 1.508 0.0116 1.508 0.0116 +PL1 C38 OH3 SINGLE n 1.426 0.0100 1.426 0.0100 +PL1 C4 C5 SINGLE n 1.513 0.0110 1.513 0.0110 +PL1 C4 ND SINGLE n 1.325 0.0100 1.325 0.0100 +PL1 C4 O4 DOUBLE n 1.236 0.0100 1.236 0.0100 +PL1 C40 NM SINGLE n 1.337 0.0100 1.337 0.0100 +PL1 C40 O40 DOUBLE n 1.235 0.0159 1.235 0.0159 +PL1 C41 C42 SINGLE n 1.519 0.0160 1.519 0.0160 +PL1 C41 NM SINGLE n 1.454 0.0100 1.454 0.0100 +PL1 C42 C43 SINGLE n 1.494 0.0146 1.494 0.0146 +PL1 C43 NN DOUBLE y 1.312 0.0200 1.312 0.0200 +PL1 C43 S43 SINGLE y 1.733 0.0128 1.733 0.0128 +PL1 C44 C45 DOUBLE y 1.358 0.0149 1.358 0.0149 +PL1 C44 S43 SINGLE y 1.709 0.0100 1.709 0.0100 +PL1 C45 C46 SINGLE n 1.451 0.0100 1.451 0.0100 +PL1 C45 NN SINGLE y 1.355 0.0200 1.355 0.0200 +PL1 C46 NO DOUBLE y 1.307 0.0100 1.307 0.0100 +PL1 C46 S46 SINGLE y 1.723 0.0100 1.723 0.0100 +PL1 C47 C48 DOUBLE y 1.358 0.0106 1.358 0.0106 +PL1 C47 S46 SINGLE y 1.707 0.0100 1.707 0.0100 +PL1 C48 C49 SINGLE n 1.485 0.0100 1.485 0.0100 +PL1 C48 NO SINGLE y 1.383 0.0100 1.383 0.0100 +PL1 C49 NP SINGLE n 1.339 0.0100 1.339 0.0100 +PL1 C49 O49 DOUBLE n 1.232 0.0107 1.232 0.0107 +PL1 C5 C6 SINGLE n 1.529 0.0129 1.529 0.0129 +PL1 C51 C52 SINGLE n 1.518 0.0195 1.518 0.0195 +PL1 C51 NP SINGLE n 1.464 0.0100 1.464 0.0100 +PL1 C52 C53 SINGLE n 1.518 0.0100 1.518 0.0100 +PL1 C53 NQ SINGLE n 1.466 0.0142 1.466 0.0142 +PL1 C54 C56 SINGLE n 1.519 0.0100 1.519 0.0100 +PL1 C54 CE SINGLE n 1.520 0.0196 1.520 0.0196 +PL1 C54 NQ SINGLE n 1.469 0.0124 1.469 0.0124 +PL1 C56 C57 DOUBLE y 1.385 0.0186 1.385 0.0186 +PL1 C56 C61 SINGLE y 1.385 0.0186 1.385 0.0186 +PL1 C57 C58 SINGLE y 1.386 0.0131 1.386 0.0131 +PL1 C58 C59 DOUBLE y 1.376 0.0151 1.376 0.0151 +PL1 C59 C60 SINGLE y 1.375 0.0155 1.375 0.0155 +PL1 C6 C7 SINGLE n 1.519 0.0126 1.519 0.0126 +PL1 C6 NC SINGLE n 1.469 0.0100 1.469 0.0100 +PL1 C60 C61 DOUBLE y 1.386 0.0131 1.386 0.0131 +PL1 C7 NE DOUBLE y 1.337 0.0154 1.337 0.0154 +PL1 C7 NG SINGLE y 1.337 0.0154 1.337 0.0154 +PL1 C8 C9 DOUBLE y 1.413 0.0100 1.413 0.0100 +PL1 C8 NE SINGLE y 1.353 0.0143 1.353 0.0143 +PL1 C8 NF SINGLE n 1.344 0.0100 1.344 0.0100 +PL1 C9 CA SINGLE n 1.505 0.0100 1.505 0.0100 +PL1 O1P O2P SINGLE n 1.362 0.0200 1.362 0.0200 +PL1 C13 H13 SINGLE n 1.092 0.0100 0.991 0.0200 +PL1 C14 H14 SINGLE n 1.092 0.0100 0.990 0.0200 +PL1 C2 H2 SINGLE n 1.092 0.0100 0.985 0.0200 +PL1 C28 H28 SINGLE n 1.085 0.0150 0.947 0.0100 +PL1 C29 H29 SINGLE n 1.085 0.0150 0.950 0.0200 +PL1 C3 H3E SINGLE n 1.092 0.0100 0.983 0.0100 +PL1 C3 H3X SINGLE n 1.092 0.0100 0.983 0.0100 +PL1 C31 H31 SINGLE n 1.092 0.0100 0.985 0.0198 +PL1 C33 H33 SINGLE n 1.092 0.0100 0.992 0.0166 +PL1 C34 H34 SINGLE n 1.092 0.0100 0.986 0.0200 +PL1 C37 H37 SINGLE n 1.092 0.0100 0.991 0.0200 +PL1 C38 H38 SINGLE n 1.092 0.0100 0.988 0.0200 +PL1 C41 H1E SINGLE n 1.092 0.0100 0.978 0.0200 +PL1 C41 H1X SINGLE n 1.092 0.0100 0.978 0.0200 +PL1 C42 H2E SINGLE n 1.092 0.0100 0.980 0.0157 +PL1 C42 H2X SINGLE n 1.092 0.0100 0.980 0.0157 +PL1 C44 H44 SINGLE n 1.085 0.0150 0.940 0.0108 +PL1 C47 H47 SINGLE n 1.085 0.0150 0.944 0.0200 +PL1 C5 H5E SINGLE n 1.092 0.0100 0.969 0.0186 +PL1 C5 H5X SINGLE n 1.092 0.0100 0.969 0.0186 +PL1 C51 H6E SINGLE n 1.092 0.0100 0.979 0.0175 +PL1 C51 H6X SINGLE n 1.092 0.0100 0.979 0.0175 +PL1 C52 H7E SINGLE n 1.092 0.0100 0.982 0.0161 +PL1 C52 H7X SINGLE n 1.092 0.0100 0.982 0.0161 +PL1 C53 H8E SINGLE n 1.092 0.0100 0.979 0.0178 +PL1 C53 H8X SINGLE n 1.092 0.0100 0.979 0.0178 +PL1 C54 H54 SINGLE n 1.092 0.0100 0.987 0.0200 +PL1 C57 H57 SINGLE n 1.085 0.0150 0.944 0.0143 +PL1 C58 H58 SINGLE n 1.085 0.0150 0.944 0.0180 +PL1 C59 H59 SINGLE n 1.085 0.0150 0.944 0.0170 +PL1 C6 H6 SINGLE n 1.092 0.0100 0.992 0.0103 +PL1 C60 H60 SINGLE n 1.085 0.0150 0.944 0.0180 +PL1 C61 H61 SINGLE n 1.085 0.0150 0.944 0.0143 +PL1 CA HAA SINGLE n 1.092 0.0100 0.972 0.0144 +PL1 CA HAB SINGLE n 1.092 0.0100 0.972 0.0144 +PL1 CA HAC SINGLE n 1.092 0.0100 0.972 0.0144 +PL1 CB HBA SINGLE n 1.092 0.0100 0.972 0.0148 +PL1 CB HBB SINGLE n 1.092 0.0100 0.972 0.0148 +PL1 CB HBC SINGLE n 1.092 0.0100 0.972 0.0148 +PL1 CC HCA SINGLE n 1.092 0.0100 0.972 0.0148 +PL1 CC HCB SINGLE n 1.092 0.0100 0.972 0.0148 +PL1 CC HCC SINGLE n 1.092 0.0100 0.972 0.0148 +PL1 CD HDA SINGLE n 1.092 0.0100 0.972 0.0156 +PL1 CD HDB SINGLE n 1.092 0.0100 0.972 0.0156 +PL1 CD HDC SINGLE n 1.092 0.0100 0.972 0.0156 +PL1 CE HEA SINGLE n 1.092 0.0100 0.972 0.0148 +PL1 CE HEB SINGLE n 1.092 0.0100 0.972 0.0148 +PL1 CE HEC SINGLE n 1.092 0.0100 0.972 0.0148 +PL1 NA HA1 SINGLE n 1.013 0.0120 0.887 0.0200 +PL1 NA HA2 SINGLE n 1.013 0.0120 0.887 0.0200 +PL1 NB HB1 SINGLE n 1.018 0.0520 0.908 0.0200 +PL1 NB HB2 SINGLE n 1.018 0.0520 0.908 0.0200 +PL1 NC HNC SINGLE n 1.018 0.0520 0.888 0.0200 +PL1 ND HD1 SINGLE n 1.013 0.0120 0.887 0.0200 +PL1 ND HD2 SINGLE n 1.013 0.0120 0.887 0.0200 +PL1 NF HF1 SINGLE n 1.013 0.0120 0.875 0.0200 +PL1 NF HF2 SINGLE n 1.013 0.0120 0.875 0.0200 +PL1 NH HNH SINGLE n 1.013 0.0120 0.876 0.0200 +PL1 NI HNI SINGLE n 1.013 0.0120 0.888 0.0200 +PL1 NK HNK SINGLE n 1.013 0.0120 0.860 0.0200 +PL1 NL HNL SINGLE n 1.013 0.0120 0.872 0.0200 +PL1 NM HNM SINGLE n 1.013 0.0120 0.874 0.0200 +PL1 NP HNP SINGLE n 1.013 0.0120 0.868 0.0200 +PL1 NQ HNQ SINGLE n 1.018 0.0520 0.888 0.0200 +PL1 O2P H2P SINGLE n 0.966 0.0059 0.868 0.0200 +PL1 OH1 HO1 SINGLE n 0.972 0.0180 0.853 0.0200 +PL1 OH2 HO2 SINGLE n 0.972 0.0180 0.864 0.0200 +PL1 OH3 HO3 SINGLE n 0.972 0.0180 0.864 0.0200 loop_ _chem_comp_angle.comp_id @@ -497,267 +651,267 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PL1 O49 C49 NP 123.000 3.000 -PL1 O49 C49 C48 120.500 3.000 -PL1 NP C49 C48 120.000 3.000 -PL1 C49 NP HNP 120.000 3.000 -PL1 C49 NP C51 121.500 3.000 -PL1 HNP NP C51 118.500 3.000 -PL1 NP C51 H6E 109.470 3.000 -PL1 NP C51 H6X 109.470 3.000 -PL1 NP C51 C52 112.000 3.000 -PL1 H6E C51 H6X 107.900 3.000 -PL1 H6E C51 C52 109.470 3.000 -PL1 H6X C51 C52 109.470 3.000 -PL1 C51 C52 H7E 109.470 3.000 -PL1 C51 C52 H7X 109.470 3.000 -PL1 C51 C52 C53 111.000 3.000 -PL1 H7E C52 H7X 107.900 3.000 -PL1 H7E C52 C53 109.470 3.000 -PL1 H7X C52 C53 109.470 3.000 -PL1 C52 C53 H8E 109.470 3.000 -PL1 C52 C53 H8X 109.470 3.000 -PL1 C52 C53 NQ 112.000 3.000 -PL1 H8E C53 H8X 107.900 3.000 -PL1 H8E C53 NQ 109.470 3.000 -PL1 H8X C53 NQ 109.470 3.000 -PL1 C53 NQ HNQ 118.500 3.000 -PL1 C53 NQ C54 120.000 3.000 -PL1 HNQ NQ C54 118.500 3.000 -PL1 NQ C54 H54 108.550 3.000 -PL1 NQ C54 CE 110.000 3.000 -PL1 NQ C54 C56 109.470 3.000 -PL1 H54 C54 CE 108.340 3.000 -PL1 H54 C54 C56 109.470 3.000 -PL1 CE C54 C56 109.470 3.000 -PL1 C54 CE HEC 109.470 3.000 -PL1 C54 CE HEB 109.470 3.000 -PL1 C54 CE HEA 109.470 3.000 -PL1 HEC CE HEB 109.470 3.000 -PL1 HEC CE HEA 109.470 3.000 -PL1 HEB CE HEA 109.470 3.000 -PL1 C54 C56 C61 120.000 3.000 -PL1 C54 C56 C57 120.000 3.000 -PL1 C61 C56 C57 120.000 3.000 -PL1 C56 C61 H61 120.000 3.000 -PL1 C56 C61 C60 120.000 3.000 -PL1 H61 C61 C60 120.000 3.000 -PL1 C61 C60 H60 120.000 3.000 -PL1 C61 C60 C59 120.000 3.000 -PL1 H60 C60 C59 120.000 3.000 -PL1 C60 C59 H59 120.000 3.000 -PL1 C60 C59 C58 120.000 3.000 -PL1 H59 C59 C58 120.000 3.000 -PL1 C59 C58 H58 120.000 3.000 -PL1 C59 C58 C57 120.000 3.000 -PL1 H58 C58 C57 120.000 3.000 -PL1 C58 C57 H57 120.000 3.000 -PL1 C58 C57 C56 120.000 3.000 -PL1 H57 C57 C56 120.000 3.000 -PL1 C49 C48 NO 126.000 3.000 -PL1 C49 C48 C47 126.000 3.000 -PL1 NO C48 C47 108.000 3.000 -PL1 C48 NO C46 108.000 3.000 -PL1 NO C46 S46 108.000 3.000 -PL1 NO C46 C45 108.000 3.000 -PL1 S46 C46 C45 108.000 3.000 -PL1 C46 S46 C47 97.731 3.000 -PL1 S46 C47 H47 108.000 3.000 -PL1 S46 C47 C48 108.000 3.000 -PL1 H47 C47 C48 126.000 3.000 -PL1 C46 C45 NN 108.000 3.000 -PL1 C46 C45 C44 108.000 3.000 -PL1 NN C45 C44 108.000 3.000 -PL1 C45 NN C43 108.000 3.000 -PL1 NN C43 S43 108.000 3.000 -PL1 NN C43 C42 126.000 3.000 -PL1 S43 C43 C42 108.000 3.000 -PL1 C43 S43 C44 97.602 3.000 -PL1 S43 C44 H44 108.000 3.000 -PL1 S43 C44 C45 108.000 3.000 -PL1 H44 C44 C45 126.000 3.000 -PL1 C43 C42 H2E 109.470 3.000 -PL1 C43 C42 H2X 109.470 3.000 -PL1 C43 C42 C41 109.470 3.000 -PL1 H2E C42 H2X 107.900 3.000 -PL1 H2E C42 C41 109.470 3.000 -PL1 H2X C42 C41 109.470 3.000 -PL1 C42 C41 H1E 109.470 3.000 -PL1 C42 C41 H1X 109.470 3.000 -PL1 C42 C41 NM 112.000 3.000 -PL1 H1E C41 H1X 107.900 3.000 -PL1 H1E C41 NM 109.470 3.000 -PL1 H1X C41 NM 109.470 3.000 -PL1 C41 NM HNM 118.500 3.000 -PL1 C41 NM C40 121.500 3.000 -PL1 HNM NM C40 120.000 3.000 -PL1 NM C40 O40 123.000 3.000 -PL1 NM C40 C37 116.500 3.000 -PL1 O40 C40 C37 120.500 3.000 -PL1 C40 C37 H37 108.810 3.000 -PL1 C40 C37 C38 109.470 3.000 -PL1 C40 C37 NL 111.600 3.000 -PL1 H37 C37 C38 108.340 3.000 -PL1 H37 C37 NL 108.550 3.000 -PL1 C38 C37 NL 110.000 3.000 -PL1 C37 C38 H38 108.340 3.000 -PL1 C37 C38 OH3 109.470 3.000 -PL1 C37 C38 CD 111.000 3.000 -PL1 H38 C38 OH3 109.470 3.000 -PL1 H38 C38 CD 108.340 3.000 -PL1 OH3 C38 CD 109.470 3.000 -PL1 C38 OH3 HO3 109.470 3.000 -PL1 C38 CD HDC 109.470 3.000 -PL1 C38 CD HDB 109.470 3.000 -PL1 C38 CD HDA 109.470 3.000 -PL1 HDC CD HDB 109.470 3.000 -PL1 HDC CD HDA 109.470 3.000 -PL1 HDB CD HDA 109.470 3.000 -PL1 C37 NL HNL 118.500 3.000 -PL1 C37 NL C36 121.500 3.000 -PL1 HNL NL C36 120.000 3.000 -PL1 NL C36 O36 123.000 3.000 -PL1 NL C36 C34 116.500 3.000 -PL1 O36 C36 C34 120.500 3.000 -PL1 C36 C34 H34 108.810 3.000 -PL1 C36 C34 CC 109.470 3.000 -PL1 C36 C34 C33 109.470 3.000 -PL1 H34 C34 CC 108.340 3.000 -PL1 H34 C34 C33 108.340 3.000 -PL1 CC C34 C33 111.000 3.000 -PL1 C34 CC HCC 109.470 3.000 -PL1 C34 CC HCB 109.470 3.000 -PL1 C34 CC HCA 109.470 3.000 -PL1 HCC CC HCB 109.470 3.000 -PL1 HCC CC HCA 109.470 3.000 -PL1 HCB CC HCA 109.470 3.000 -PL1 C34 C33 H33 108.340 3.000 -PL1 C34 C33 OH2 109.470 3.000 -PL1 C34 C33 C31 111.000 3.000 -PL1 H33 C33 OH2 109.470 3.000 -PL1 H33 C33 C31 108.340 3.000 -PL1 OH2 C33 C31 109.470 3.000 -PL1 C33 OH2 HO2 109.470 3.000 -PL1 C33 C31 H31 108.340 3.000 -PL1 C33 C31 CB 111.000 3.000 -PL1 C33 C31 NK 110.000 3.000 -PL1 H31 C31 CB 108.340 3.000 -PL1 H31 C31 NK 108.550 3.000 -PL1 CB C31 NK 110.000 3.000 -PL1 C31 CB HBC 109.470 3.000 -PL1 C31 CB HBB 109.470 3.000 -PL1 C31 CB HBA 109.470 3.000 -PL1 HBC CB HBB 109.470 3.000 -PL1 HBC CB HBA 109.470 3.000 -PL1 HBB CB HBA 109.470 3.000 -PL1 C31 NK HNK 118.500 3.000 -PL1 C31 NK C30 121.500 3.000 -PL1 HNK NK C30 120.000 3.000 -PL1 NK C30 O30 123.000 3.000 -PL1 NK C30 C13 116.500 3.000 -PL1 O30 C30 C13 120.500 3.000 -PL1 C30 C13 H13 108.810 3.000 -PL1 C30 C13 C14 109.470 3.000 -PL1 C30 C13 NH 111.600 3.000 -PL1 H13 C13 C14 108.340 3.000 -PL1 H13 C13 NH 108.550 3.000 -PL1 C14 C13 NH 110.000 3.000 -PL1 C13 C14 H14 108.340 3.000 -PL1 C13 C14 OH1 109.470 3.000 -PL1 C13 C14 C27 109.470 3.000 -PL1 H14 C14 OH1 109.470 3.000 -PL1 H14 C14 C27 109.470 3.000 -PL1 OH1 C14 C27 109.500 3.000 -PL1 C14 OH1 HO1 109.470 3.000 -PL1 C14 C27 NJ 126.000 3.000 -PL1 C14 C27 C28 108.000 3.000 -PL1 NJ C27 C28 108.000 3.000 -PL1 C27 NJ C29 108.000 3.000 -PL1 NJ C29 H29 126.000 3.000 -PL1 NJ C29 NI 108.000 3.000 -PL1 H29 C29 NI 126.000 3.000 -PL1 C29 NI HNI 126.000 3.000 -PL1 C29 NI C28 108.000 3.000 -PL1 HNI NI C28 126.000 3.000 -PL1 NI C28 H28 126.000 3.000 -PL1 NI C28 C27 108.000 3.000 -PL1 H28 C28 C27 126.000 3.000 -PL1 C13 NH HNH 118.500 3.000 -PL1 C13 NH C12 121.500 3.000 -PL1 HNH NH C12 120.000 3.000 -PL1 NH C12 O12 123.000 3.000 -PL1 NH C12 C10 120.000 3.000 -PL1 O12 C12 C10 120.500 3.000 -PL1 C12 C10 NG 120.000 3.000 -PL1 C12 C10 C9 120.000 3.000 -PL1 NG C10 C9 120.000 3.000 -PL1 C10 NG CO 120.000 3.000 -PL1 C10 NG C7 120.000 3.000 -PL1 CO NG C7 120.000 3.000 -PL1 NG CO O1P 180.000 3.000 -PL1 CO O1P O2P 120.000 3.000 -PL1 O1P O2P H2P 120.000 3.000 -PL1 NG C7 NE 120.000 3.000 -PL1 NG C7 C6 120.000 3.000 -PL1 NE C7 C6 120.000 3.000 -PL1 C7 NE C8 120.000 3.000 -PL1 NE C8 NF 120.000 3.000 -PL1 NE C8 C9 120.000 3.000 -PL1 NF C8 C9 120.000 3.000 -PL1 C8 NF HF2 120.000 3.000 -PL1 C8 NF HF1 120.000 3.000 -PL1 HF2 NF HF1 120.000 3.000 -PL1 C8 C9 CA 120.000 3.000 -PL1 C8 C9 C10 120.000 3.000 -PL1 CA C9 C10 120.000 3.000 -PL1 C9 CA HAC 109.470 3.000 -PL1 C9 CA HAB 109.470 3.000 -PL1 C9 CA HAA 109.470 3.000 -PL1 HAC CA HAB 109.470 3.000 -PL1 HAC CA HAA 109.470 3.000 -PL1 HAB CA HAA 109.470 3.000 -PL1 C7 C6 H6 109.470 3.000 -PL1 C7 C6 C5 109.470 3.000 -PL1 C7 C6 NC 109.470 3.000 -PL1 H6 C6 C5 108.340 3.000 -PL1 H6 C6 NC 108.550 3.000 -PL1 C5 C6 NC 110.000 3.000 -PL1 C6 C5 H5E 109.470 3.000 -PL1 C6 C5 H5X 109.470 3.000 -PL1 C6 C5 C4 109.470 3.000 -PL1 H5E C5 H5X 107.900 3.000 -PL1 H5E C5 C4 109.470 3.000 -PL1 H5X C5 C4 109.470 3.000 -PL1 C5 C4 O4 120.500 3.000 -PL1 C5 C4 ND 116.500 3.000 -PL1 O4 C4 ND 123.000 3.000 -PL1 C4 ND HD2 120.000 3.000 -PL1 C4 ND HD1 120.000 3.000 -PL1 HD2 ND HD1 120.000 3.000 -PL1 C6 NC HNC 118.500 3.000 -PL1 C6 NC C3 120.000 3.000 -PL1 HNC NC C3 118.500 3.000 -PL1 NC C3 H3E 109.470 3.000 -PL1 NC C3 H3X 109.470 3.000 -PL1 NC C3 C2 110.000 3.000 -PL1 H3E C3 H3X 107.900 3.000 -PL1 H3E C3 C2 109.470 3.000 -PL1 H3X C3 C2 109.470 3.000 -PL1 C3 C2 H2 108.340 3.000 -PL1 C3 C2 NB 109.470 3.000 -PL1 C3 C2 C1 109.470 3.000 -PL1 H2 C2 NB 109.470 3.000 -PL1 H2 C2 C1 108.810 3.000 -PL1 NB C2 C1 109.470 3.000 -PL1 C2 NB HB2 120.000 3.000 -PL1 C2 NB HB1 120.000 3.000 -PL1 HB2 NB HB1 120.000 3.000 -PL1 C2 C1 O1 120.500 3.000 -PL1 C2 C1 NA 120.000 3.000 -PL1 O1 C1 NA 123.000 3.000 -PL1 C1 NA HA2 120.000 3.000 -PL1 C1 NA HA1 120.000 3.000 -PL1 HA2 NA HA1 120.000 3.000 +PL1 CO NG C10 120.9065 5.0 +PL1 CO NG C7 120.9065 5.0 +PL1 CO O1P O2P 109.47 5.0 +PL1 C2 C1 NA 116.297 1.63 +PL1 C2 C1 O1 120.428 1.91 +PL1 NA C1 O1 123.275 1.50 +PL1 C12 C10 C9 121.993 1.50 +PL1 C12 C10 NG 116.320 1.50 +PL1 C9 C10 NG 121.687 1.50 +PL1 C10 C12 NH 115.421 1.50 +PL1 C10 C12 O12 120.977 1.50 +PL1 NH C12 O12 123.602 1.50 +PL1 C14 C13 C30 110.660 3.00 +PL1 C14 C13 NH 112.239 1.50 +PL1 C14 C13 H13 108.364 1.50 +PL1 C30 C13 NH 110.703 3.00 +PL1 C30 C13 H13 108.054 1.98 +PL1 NH C13 H13 108.164 1.50 +PL1 C13 C14 C27 111.290 3.00 +PL1 C13 C14 OH1 108.409 3.00 +PL1 C13 C14 H14 108.823 1.50 +PL1 C27 C14 OH1 110.303 3.00 +PL1 C27 C14 H14 108.154 1.50 +PL1 OH1 C14 H14 108.156 1.50 +PL1 C1 C2 C3 110.513 3.00 +PL1 C1 C2 NB 111.472 3.00 +PL1 C1 C2 H2 108.054 1.98 +PL1 C3 C2 NB 111.845 3.00 +PL1 C3 C2 H2 107.998 1.50 +PL1 NB C2 H2 108.674 3.00 +PL1 C14 C27 C28 130.076 3.00 +PL1 C14 C27 NJ 121.219 3.00 +PL1 C28 C27 NJ 108.705 1.50 +PL1 C27 C28 NI 106.860 1.50 +PL1 C27 C28 H28 127.696 3.00 +PL1 NI C28 H28 125.444 3.00 +PL1 NI C29 NJ 111.513 1.50 +PL1 NI C29 H29 124.120 2.88 +PL1 NJ C29 H29 124.375 1.50 +PL1 C2 C3 NC 111.845 3.00 +PL1 C2 C3 H3E 109.115 1.50 +PL1 C2 C3 H3X 109.115 1.50 +PL1 NC C3 H3E 109.328 1.50 +PL1 NC C3 H3X 109.328 1.50 +PL1 H3E C3 H3X 108.018 1.50 +PL1 C13 C30 NK 116.425 2.13 +PL1 C13 C30 O30 120.574 1.91 +PL1 NK C30 O30 123.001 1.50 +PL1 C33 C31 CB 111.610 2.87 +PL1 C33 C31 NK 109.806 2.45 +PL1 C33 C31 H31 107.561 1.50 +PL1 CB C31 NK 109.815 2.23 +PL1 CB C31 H31 107.245 2.01 +PL1 NK C31 H31 108.053 1.50 +PL1 C31 C33 C34 113.977 1.50 +PL1 C31 C33 OH2 109.134 3.00 +PL1 C31 C33 H33 108.357 1.68 +PL1 C34 C33 OH2 108.859 3.00 +PL1 C34 C33 H33 107.982 1.50 +PL1 OH2 C33 H33 107.403 1.50 +PL1 C33 C34 C36 108.743 3.00 +PL1 C33 C34 CC 111.770 2.38 +PL1 C33 C34 H34 107.727 1.82 +PL1 C36 C34 CC 109.600 1.58 +PL1 C36 C34 H34 108.483 1.50 +PL1 CC C34 H34 107.852 3.00 +PL1 C34 C36 NL 116.542 2.02 +PL1 C34 C36 O36 121.264 2.25 +PL1 NL C36 O36 122.194 1.57 +PL1 C38 C37 C40 111.013 1.50 +PL1 C38 C37 NL 110.772 3.00 +PL1 C38 C37 H37 107.919 1.50 +PL1 C40 C37 NL 113.315 1.50 +PL1 C40 C37 H37 107.554 1.50 +PL1 NL C37 H37 107.578 1.50 +PL1 C37 C38 CD 112.541 2.53 +PL1 C37 C38 OH3 109.366 3.00 +PL1 C37 C38 H38 108.068 3.00 +PL1 CD C38 OH3 109.974 3.00 +PL1 CD C38 H38 109.170 2.61 +PL1 OH3 C38 H38 109.323 1.86 +PL1 C5 C4 ND 116.383 1.69 +PL1 C5 C4 O4 121.266 2.07 +PL1 ND C4 O4 122.351 1.50 +PL1 C37 C40 NM 116.523 2.13 +PL1 C37 C40 O40 120.344 1.51 +PL1 NM C40 O40 123.133 1.50 +PL1 C42 C41 NM 112.282 3.00 +PL1 C42 C41 H1E 108.978 3.00 +PL1 C42 C41 H1X 108.978 3.00 +PL1 NM C41 H1E 108.798 1.50 +PL1 NM C41 H1X 108.798 1.50 +PL1 H1E C41 H1X 108.530 3.00 +PL1 C41 C42 C43 112.494 1.50 +PL1 C41 C42 H2E 108.873 1.50 +PL1 C41 C42 H2X 108.873 1.50 +PL1 C43 C42 H2E 108.575 1.50 +PL1 C43 C42 H2X 108.575 1.50 +PL1 H2E C42 H2X 107.743 1.50 +PL1 C42 C43 NN 124.854 3.00 +PL1 C42 C43 S43 123.473 1.58 +PL1 NN C43 S43 111.673 1.50 +PL1 C45 C44 S43 108.978 1.50 +PL1 C45 C44 H44 126.015 1.50 +PL1 S43 C44 H44 125.007 2.49 +PL1 C44 C45 C46 128.323 1.50 +PL1 C44 C45 NN 112.022 1.50 +PL1 C46 C45 NN 119.654 3.00 +PL1 C45 C46 NO 124.906 1.50 +PL1 C45 C46 S46 121.422 1.50 +PL1 NO C46 S46 113.672 1.50 +PL1 C48 C47 S46 109.907 1.50 +PL1 C48 C47 H47 125.766 1.50 +PL1 S46 C47 H47 124.326 2.49 +PL1 C47 C48 C49 124.598 1.50 +PL1 C47 C48 NO 114.103 1.50 +PL1 C49 C48 NO 121.300 3.00 +PL1 C48 C49 NP 115.399 1.72 +PL1 C48 C49 O49 122.372 1.50 +PL1 NP C49 O49 122.229 1.50 +PL1 C4 C5 C6 113.392 3.00 +PL1 C4 C5 H5E 108.979 1.50 +PL1 C4 C5 H5X 108.979 1.50 +PL1 C6 C5 H5E 109.012 1.50 +PL1 C6 C5 H5X 109.012 1.50 +PL1 H5E C5 H5X 107.704 3.00 +PL1 C52 C51 NP 112.278 3.00 +PL1 C52 C51 H6E 109.341 1.50 +PL1 C52 C51 H6X 109.341 1.50 +PL1 NP C51 H6E 109.015 1.50 +PL1 NP C51 H6X 109.015 1.50 +PL1 H6E C51 H6X 107.932 1.94 +PL1 C51 C52 C53 113.297 3.00 +PL1 C51 C52 H7E 108.968 1.50 +PL1 C51 C52 H7X 108.968 1.50 +PL1 C53 C52 H7E 108.968 1.50 +PL1 C53 C52 H7X 108.968 1.50 +PL1 H7E C52 H7X 107.601 2.35 +PL1 C52 C53 NQ 111.722 3.00 +PL1 C52 C53 H8E 109.341 1.50 +PL1 C52 C53 H8X 109.341 1.50 +PL1 NQ C53 H8E 109.455 1.50 +PL1 NQ C53 H8X 109.455 1.50 +PL1 H8E C53 H8X 107.932 1.94 +PL1 C56 C54 CE 112.481 2.63 +PL1 C56 C54 NQ 111.975 3.00 +PL1 C56 C54 H54 107.894 1.50 +PL1 CE C54 NQ 108.948 1.50 +PL1 CE C54 H54 108.017 1.50 +PL1 NQ C54 H54 107.786 1.50 +PL1 C54 C56 C57 120.770 2.40 +PL1 C54 C56 C61 120.770 2.40 +PL1 C57 C56 C61 118.461 1.50 +PL1 C56 C57 C58 120.630 1.50 +PL1 C56 C57 H57 119.655 1.50 +PL1 C58 C57 H57 119.715 1.50 +PL1 C57 C58 C59 120.196 1.50 +PL1 C57 C58 H58 119.847 1.50 +PL1 C59 C58 H58 119.957 1.50 +PL1 C58 C59 C60 119.888 1.50 +PL1 C58 C59 H59 120.056 1.50 +PL1 C60 C59 H59 120.056 1.50 +PL1 C5 C6 C7 111.565 3.00 +PL1 C5 C6 NC 110.980 1.50 +PL1 C5 C6 H6 107.907 1.76 +PL1 C7 C6 NC 112.385 3.00 +PL1 C7 C6 H6 109.144 1.50 +PL1 NC C6 H6 108.206 1.50 +PL1 C59 C60 C61 120.196 1.50 +PL1 C59 C60 H60 119.957 1.50 +PL1 C61 C60 H60 119.847 1.50 +PL1 C56 C61 C60 120.630 1.50 +PL1 C56 C61 H61 119.655 1.50 +PL1 C60 C61 H61 119.715 1.50 +PL1 C6 C7 NE 117.893 2.50 +PL1 C6 C7 NG 117.893 2.50 +PL1 NE C7 NG 124.213 3.00 +PL1 C9 C8 NE 121.480 1.50 +PL1 C9 C8 NF 121.970 1.50 +PL1 NE C8 NF 116.550 1.50 +PL1 C10 C9 C8 117.057 1.50 +PL1 C10 C9 CA 122.436 1.59 +PL1 C8 C9 CA 120.507 1.50 +PL1 C9 CA HAA 109.574 1.50 +PL1 C9 CA HAB 109.574 1.50 +PL1 C9 CA HAC 109.574 1.50 +PL1 HAA CA HAB 109.334 1.91 +PL1 HAA CA HAC 109.334 1.91 +PL1 HAB CA HAC 109.334 1.91 +PL1 C31 CB HBA 109.542 1.50 +PL1 C31 CB HBB 109.542 1.50 +PL1 C31 CB HBC 109.542 1.50 +PL1 HBA CB HBB 109.365 1.60 +PL1 HBA CB HBC 109.365 1.60 +PL1 HBB CB HBC 109.365 1.60 +PL1 C34 CC HCA 109.467 1.50 +PL1 C34 CC HCB 109.467 1.50 +PL1 C34 CC HCC 109.467 1.50 +PL1 HCA CC HCB 109.390 1.50 +PL1 HCA CC HCC 109.390 1.50 +PL1 HCB CC HCC 109.390 1.50 +PL1 C38 CD HDA 109.532 1.50 +PL1 C38 CD HDB 109.532 1.50 +PL1 C38 CD HDC 109.532 1.50 +PL1 HDA CD HDB 109.425 1.50 +PL1 HDA CD HDC 109.425 1.50 +PL1 HDB CD HDC 109.425 1.50 +PL1 C54 CE HEA 109.547 1.50 +PL1 C54 CE HEB 109.547 1.50 +PL1 C54 CE HEC 109.547 1.50 +PL1 HEA CE HEB 109.412 1.50 +PL1 HEA CE HEC 109.412 1.50 +PL1 HEB CE HEC 109.412 1.50 +PL1 C1 NA HA1 119.943 3.00 +PL1 C1 NA HA2 119.943 3.00 +PL1 HA1 NA HA2 120.114 3.00 +PL1 C2 NB HB1 109.631 3.00 +PL1 C2 NB HB2 109.631 3.00 +PL1 HB1 NB HB2 108.140 3.00 +PL1 C3 NC C6 112.679 1.50 +PL1 C3 NC HNC 108.653 3.00 +PL1 C6 NC HNC 109.458 3.00 +PL1 C4 ND HD1 119.917 2.87 +PL1 C4 ND HD2 119.917 2.87 +PL1 HD1 ND HD2 120.165 3.00 +PL1 C7 NE C8 117.376 2.64 +PL1 C8 NF HF1 119.897 3.00 +PL1 C8 NF HF2 119.897 3.00 +PL1 HF1 NF HF2 120.206 3.00 +PL1 C10 NG C7 118.187 2.37 +PL1 C12 NH C13 122.102 3.00 +PL1 C12 NH HNH 118.746 1.68 +PL1 C13 NH HNH 119.152 3.00 +PL1 C28 NI C29 107.130 3.00 +PL1 C28 NI HNI 126.020 3.00 +PL1 C29 NI HNI 126.851 3.00 +PL1 C27 NJ C29 105.785 1.50 +PL1 C30 NK C31 123.404 3.00 +PL1 C30 NK HNK 119.057 3.00 +PL1 C31 NK HNK 117.539 3.00 +PL1 C36 NL C37 122.304 2.97 +PL1 C36 NL HNL 118.561 3.00 +PL1 C37 NL HNL 119.134 2.90 +PL1 C40 NM C41 123.167 3.00 +PL1 C40 NM HNM 118.665 3.00 +PL1 C41 NM HNM 118.168 3.00 +PL1 C43 NN C45 104.508 3.00 +PL1 C46 NO C48 107.974 3.00 +PL1 C49 NP C51 122.641 3.00 +PL1 C49 NP HNP 118.815 1.56 +PL1 C51 NP HNP 118.545 1.61 +PL1 C53 NQ C54 112.679 1.50 +PL1 C53 NQ HNQ 108.514 1.50 +PL1 C54 NQ HNQ 109.311 3.00 +PL1 O1P O2P H2P 109.712 3.00 +PL1 C14 OH1 HO1 108.896 3.00 +PL1 C33 OH2 HO2 109.029 3.00 +PL1 C38 OH3 HO3 109.544 3.00 +PL1 C43 S43 C44 102.818 3.00 +PL1 C46 S46 C47 94.344 1.50 +PL1 NG CO O1P 120.0 5.0 loop_ _chem_comp_tor.comp_id @@ -769,83 +923,80 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PL1 CONST_1 O49 C49 NP C51 0.000 0.000 0 -PL1 var_1 C49 NP C51 C52 -179.999 20.000 3 -PL1 var_2 NP C51 C52 C53 179.980 20.000 3 -PL1 var_3 C51 C52 C53 NQ -179.971 20.000 3 -PL1 var_4 C52 C53 NQ C54 -179.975 20.000 3 -PL1 var_5 C53 NQ C54 C56 -155.031 20.000 3 -PL1 var_6 NQ C54 CE HEA 59.964 20.000 3 -PL1 var_7 NQ C54 C56 C61 -40.250 20.000 1 -PL1 CONST_2 C54 C56 C57 C58 180.000 0.000 0 -PL1 CONST_3 C54 C56 C61 C60 180.000 0.000 0 -PL1 CONST_4 C56 C61 C60 C59 0.000 0.000 0 -PL1 CONST_5 C61 C60 C59 C58 0.000 0.000 0 -PL1 CONST_6 C60 C59 C58 C57 0.000 0.000 0 -PL1 CONST_7 C59 C58 C57 C56 0.000 0.000 0 -PL1 var_8 O49 C49 C48 NO -179.753 20.000 1 -PL1 CONST_8 C49 C48 NO C46 180.000 0.000 0 -PL1 CONST_9 C48 NO C46 C45 180.000 0.000 0 -PL1 CONST_10 NO C46 S46 C47 0.000 0.000 0 -PL1 CONST_11 C46 S46 C47 C48 0.000 0.000 0 -PL1 CONST_12 S46 C47 C48 C49 180.000 0.000 0 -PL1 CONST_13 NO C46 C45 NN 180.000 0.000 0 -PL1 CONST_14 C46 C45 NN C43 180.000 0.000 0 -PL1 CONST_15 C45 NN C43 C42 180.000 0.000 0 -PL1 CONST_16 NN C43 S43 C44 0.000 0.000 0 -PL1 CONST_17 C43 S43 C44 C45 0.000 0.000 0 -PL1 CONST_18 S43 C44 C45 C46 180.000 0.000 0 -PL1 var_9 NN C43 C42 C41 89.679 20.000 2 -PL1 var_10 C43 C42 C41 NM 179.957 20.000 3 -PL1 var_11 C42 C41 NM C40 -179.999 20.000 3 -PL1 CONST_19 C41 NM C40 C37 180.000 0.000 0 -PL1 var_12 NM C40 C37 NL 159.666 20.000 3 -PL1 var_13 C40 C37 C38 CD -177.977 20.000 3 -PL1 var_14 C37 C38 OH3 HO3 59.988 20.000 1 -PL1 var_15 C37 C38 CD HDA -173.294 20.000 3 -PL1 var_16 C40 C37 NL C36 -155.010 20.000 3 -PL1 CONST_20 C37 NL C36 C34 180.000 0.000 0 -PL1 var_17 NL C36 C34 C33 -179.986 20.000 3 -PL1 var_18 C36 C34 CC HCA 176.454 20.000 3 -PL1 var_19 C36 C34 C33 C31 176.288 20.000 3 -PL1 var_20 C34 C33 OH2 HO2 -59.993 20.000 1 -PL1 var_21 C34 C33 C31 NK -60.761 20.000 3 -PL1 var_22 C33 C31 CB HBA -55.565 20.000 3 -PL1 var_23 C33 C31 NK C30 154.989 20.000 3 -PL1 CONST_21 C31 NK C30 C13 180.000 0.000 0 -PL1 var_24 NK C30 C13 NH 156.288 20.000 3 -PL1 var_25 C30 C13 C14 C27 175.934 20.000 3 -PL1 var_26 C13 C14 OH1 HO1 -65.708 20.000 1 -PL1 var_27 C13 C14 C27 NJ -55.284 20.000 1 -PL1 CONST_22 C14 C27 C28 NI 180.000 0.000 0 -PL1 CONST_23 C14 C27 NJ C29 180.000 0.000 0 -PL1 CONST_24 C27 NJ C29 NI 0.000 0.000 0 -PL1 CONST_25 NJ C29 NI C28 0.000 0.000 0 -PL1 CONST_26 C29 NI C28 C27 0.000 0.000 0 -PL1 var_28 C30 C13 NH C12 -134.059 20.000 3 -PL1 CONST_27 C13 NH C12 C10 180.000 0.000 0 -PL1 var_29 NH C12 C10 NG -92.186 20.000 1 -PL1 CONST_28 C12 C10 C9 C8 180.000 0.000 0 -PL1 CONST_29 C12 C10 NG C7 180.000 0.000 0 -PL1 var_30 C10 NG CO O1P 180.000 20.000 1 -PL1 var_31 O2P O1P CO NG 180.000 20.000 1 -PL1 var_32 CO O1P O2P H2P 176.297 20.000 1 -PL1 CONST_30 C10 NG C7 C6 180.000 0.000 0 -PL1 CONST_31 NG C7 NE C8 0.000 0.000 0 -PL1 CONST_32 C7 NE C8 C9 0.000 0.000 0 -PL1 CONST_33 NE C8 NF HF1 179.933 0.000 0 -PL1 CONST_34 NE C8 C9 CA 180.000 0.000 0 -PL1 var_33 C8 C9 CA HAA -94.243 20.000 1 -PL1 var_34 NG C7 C6 NC 119.252 20.000 1 -PL1 var_35 C7 C6 C5 C4 62.744 20.000 3 -PL1 var_36 C6 C5 C4 ND -174.926 20.000 3 -PL1 CONST_35 C5 C4 ND HD1 0.000 0.000 0 -PL1 var_37 C7 C6 NC C3 -154.849 20.000 3 -PL1 var_38 C6 NC C3 C2 -176.220 20.000 3 -PL1 var_39 NC C3 C2 C1 -174.996 20.000 3 -PL1 var_40 C3 C2 NB HB1 -60.018 20.000 1 -PL1 var_41 C3 C2 C1 NA -80.035 20.000 3 -PL1 CONST_36 C2 C1 NA HA1 0.000 0.000 0 +PL1 sp2_sp2_1 C2 C1 NA HA1 180.000 5.0 2 +PL1 sp2_sp3_1 NA C1 C2 C3 0.000 20.0 6 +PL1 sp2_sp2_2 C13 C30 NK C31 180.000 5.0 2 +PL1 sp3_sp3_1 CB C31 C33 C34 180.000 10.0 3 +PL1 sp3_sp3_2 C33 C31 CB HBA 180.000 10.0 3 +PL1 sp2_sp3_2 C30 NK C31 C33 0.000 20.0 6 +PL1 sp3_sp3_3 C31 C33 C34 C36 180.000 10.0 3 +PL1 sp3_sp3_4 C31 C33 OH2 HO2 180.000 10.0 3 +PL1 sp2_sp3_3 NL C36 C34 C33 0.000 20.0 6 +PL1 sp3_sp3_5 C33 C34 CC HCA 180.000 10.0 3 +PL1 sp2_sp2_3 C34 C36 NL C37 180.000 5.0 2 +PL1 sp3_sp3_6 C40 C37 C38 CD 180.000 10.0 3 +PL1 sp2_sp3_4 NM C40 C37 C38 0.000 20.0 6 +PL1 sp2_sp3_5 C36 NL C37 C38 0.000 20.0 6 +PL1 sp3_sp3_7 C37 C38 CD HDA 180.000 10.0 3 +PL1 sp3_sp3_8 C37 C38 OH3 HO3 180.000 10.0 3 +PL1 sp2_sp3_6 ND C4 C5 C6 120.000 20.0 6 +PL1 sp2_sp2_4 C5 C4 ND HD1 180.000 5.0 2 +PL1 sp2_sp2_5 C37 C40 NM C41 180.000 5.0 2 +PL1 sp3_sp3_9 NM C41 C42 C43 180.000 10.0 3 +PL1 sp2_sp3_7 C40 NM C41 C42 120.000 20.0 6 +PL1 sp2_sp2_6 C9 C10 C12 NH 180.000 5.0 2 +PL1 const_0 C12 C10 C9 CA 0.000 0.0 1 +PL1 const_1 C12 C10 NG C7 180.000 0.0 1 +PL1 sp2_sp3_8 NN C43 C42 C41 -90.000 20.0 6 +PL1 const_2 C42 C43 NN C45 180.000 0.0 1 +PL1 const_3 C42 C43 S43 C44 180.000 0.0 1 +PL1 const_4 S43 C44 C45 C46 180.000 0.0 1 +PL1 const_5 C45 C44 S43 C43 0.000 0.0 1 +PL1 sp2_sp2_7 C44 C45 C46 NO 180.000 5.0 2 +PL1 const_6 C44 C45 NN C43 0.000 0.0 1 +PL1 const_7 C45 C46 NO C48 180.000 0.0 1 +PL1 const_8 C45 C46 S46 C47 180.000 0.0 1 +PL1 const_9 S46 C47 C48 C49 180.000 0.0 1 +PL1 const_10 C48 C47 S46 C46 0.000 0.0 1 +PL1 sp2_sp2_8 C47 C48 C49 NP 180.000 5.0 2 +PL1 const_11 C49 C48 NO C46 180.000 0.0 1 +PL1 sp2_sp2_9 O49 C49 NP C51 0.000 5.0 2 +PL1 sp3_sp3_10 C4 C5 C6 NC -60.000 10.0 3 +PL1 sp3_sp3_11 NP C51 C52 C53 180.000 10.0 3 +PL1 sp2_sp3_9 C49 NP C51 C52 120.000 20.0 6 +PL1 sp2_sp2_10 O12 C12 NH C13 0.000 5.0 2 +PL1 sp3_sp3_12 C51 C52 C53 NQ 180.000 10.0 3 +PL1 sp3_sp3_13 C52 C53 NQ C54 180.000 10.0 3 +PL1 sp2_sp3_10 C57 C56 C54 CE 150.000 20.0 6 +PL1 sp3_sp3_14 NQ C54 CE HEA 60.000 10.0 3 +PL1 sp3_sp3_15 CE C54 NQ C53 180.000 10.0 3 +PL1 const_12 C54 C56 C57 C58 180.000 0.0 1 +PL1 const_13 C54 C56 C61 C60 180.000 0.0 1 +PL1 const_14 C56 C57 C58 C59 0.000 0.0 1 +PL1 const_15 C57 C58 C59 C60 0.000 0.0 1 +PL1 const_16 C58 C59 C60 C61 0.000 0.0 1 +PL1 sp2_sp3_11 NE C7 C6 C5 150.000 20.0 6 +PL1 sp3_sp3_16 C5 C6 NC C3 -60.000 10.0 3 +PL1 const_17 C59 C60 C61 C56 0.000 0.0 1 +PL1 sp2_sp3_12 NK C30 C13 C14 0.000 20.0 6 +PL1 sp3_sp3_17 C30 C13 C14 OH1 -60.000 10.0 3 +PL1 sp2_sp3_13 C12 NH C13 C14 0.000 20.0 6 +PL1 const_18 C6 C7 NE C8 180.000 0.0 1 +PL1 const_19 C6 C7 NG C10 180.000 0.0 1 +PL1 const_20 NF C8 C9 CA 0.000 0.0 1 +PL1 const_21 NF C8 NE C7 180.000 0.0 1 +PL1 sp2_sp2_11 C9 C8 NF HF1 180.000 5.0 2 +PL1 sp2_sp3_14 C10 C9 CA HAA 150.000 20.0 6 +PL1 sp2_sp3_15 C28 C27 C14 C13 150.000 20.0 6 +PL1 sp3_sp3_18 C13 C14 OH1 HO1 180.000 10.0 3 +PL1 sp3_sp3_19 C1 C2 NB HB1 180.000 10.0 3 +PL1 sp3_sp3_20 C1 C2 C3 NC 180.000 10.0 3 +PL1 const_22 C14 C27 NJ C29 180.000 0.0 1 +PL1 const_23 C14 C27 C28 NI 180.000 0.0 1 +PL1 const_24 C27 C28 NI C29 0.000 0.0 1 +PL1 const_25 NJ C29 NI C28 0.000 0.0 1 +PL1 const_26 NI C29 NJ C27 0.000 0.0 1 +PL1 sp3_sp3_21 C2 C3 NC C6 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -855,151 +1006,176 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -PL1 chir_01 C13 C14 C30 NH negativ -PL1 chir_02 C14 C13 C27 OH1 positiv -PL1 chir_03 C2 C1 C3 NB positiv -PL1 chir_04 C31 C33 CB NK negativ -PL1 chir_05 C33 C31 C34 OH2 positiv -PL1 chir_06 C34 C33 C36 CC negativ -PL1 chir_07 C37 C38 C40 NL negativ -PL1 chir_08 C38 C37 CD OH3 negativ -PL1 chir_09 C54 C56 CE NQ positiv -PL1 chir_10 C6 C5 C7 NC negativ -PL1 chir_11 CO NG O1P . cross0 +PL1 chir_1 C13 NH C30 C14 positive +PL1 chir_2 C14 OH1 C27 C13 negative +PL1 chir_3 C2 NB C1 C3 positive +PL1 chir_4 C31 NK C33 CB negative +PL1 chir_5 C33 OH2 C31 C34 positive +PL1 chir_6 C34 C36 C33 CC positive +PL1 chir_7 C37 NL C40 C38 positive +PL1 chir_8 C38 OH3 C37 CD negative +PL1 chir_9 C54 NQ C56 CE positive +PL1 chir_10 C6 NC C7 C5 positive +PL1 chir_11 NC C6 C3 HNC both +PL1 chir_12 NQ C54 C53 HNQ both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -PL1 plan-1 C1 0.020 -PL1 plan-1 C2 0.020 -PL1 plan-1 NA 0.020 -PL1 plan-1 O1 0.020 -PL1 plan-1 HA2 0.020 -PL1 plan-1 HA1 0.020 -PL1 plan-2 C10 0.020 -PL1 plan-2 C12 0.020 -PL1 plan-2 C9 0.020 -PL1 plan-2 NG 0.020 -PL1 plan-2 C7 0.020 -PL1 plan-2 C8 0.020 -PL1 plan-2 NE 0.020 -PL1 plan-2 C6 0.020 -PL1 plan-2 NF 0.020 -PL1 plan-2 CA 0.020 -PL1 plan-2 CO 0.020 -PL1 plan-2 HF2 0.020 -PL1 plan-2 HF1 0.020 -PL1 plan-3 C12 0.020 -PL1 plan-3 C10 0.020 -PL1 plan-3 NH 0.020 -PL1 plan-3 O12 0.020 -PL1 plan-3 HNH 0.020 -PL1 plan-4 C27 0.020 -PL1 plan-4 C14 0.020 -PL1 plan-4 C28 0.020 -PL1 plan-4 NJ 0.020 -PL1 plan-4 C29 0.020 -PL1 plan-4 NI 0.020 -PL1 plan-4 H28 0.020 -PL1 plan-4 H29 0.020 -PL1 plan-4 HNI 0.020 -PL1 plan-5 C30 0.020 -PL1 plan-5 C13 0.020 -PL1 plan-5 NK 0.020 -PL1 plan-5 O30 0.020 -PL1 plan-5 HNK 0.020 -PL1 plan-6 C36 0.020 -PL1 plan-6 C34 0.020 -PL1 plan-6 NL 0.020 -PL1 plan-6 O36 0.020 -PL1 plan-6 HNL 0.020 -PL1 plan-7 C4 0.020 -PL1 plan-7 C5 0.020 -PL1 plan-7 ND 0.020 -PL1 plan-7 O4 0.020 -PL1 plan-7 HD2 0.020 -PL1 plan-7 HD1 0.020 -PL1 plan-8 C40 0.020 -PL1 plan-8 C37 0.020 -PL1 plan-8 NM 0.020 -PL1 plan-8 O40 0.020 -PL1 plan-8 HNM 0.020 -PL1 plan-9 C43 0.020 -PL1 plan-9 C42 0.020 -PL1 plan-9 NN 0.020 -PL1 plan-9 S43 0.020 -PL1 plan-9 C44 0.020 -PL1 plan-9 C45 0.020 -PL1 plan-9 H44 0.020 -PL1 plan-9 C46 0.020 -PL1 plan-10 C46 0.020 -PL1 plan-10 C45 0.020 -PL1 plan-10 NO 0.020 -PL1 plan-10 S46 0.020 -PL1 plan-10 C47 0.020 -PL1 plan-10 C48 0.020 -PL1 plan-10 H47 0.020 -PL1 plan-10 C49 0.020 -PL1 plan-11 C49 0.020 -PL1 plan-11 C48 0.020 -PL1 plan-11 NP 0.020 -PL1 plan-11 O49 0.020 -PL1 plan-11 HNP 0.020 -PL1 plan-12 C56 0.020 -PL1 plan-12 C54 0.020 -PL1 plan-12 C57 0.020 -PL1 plan-12 C61 0.020 -PL1 plan-12 C58 0.020 -PL1 plan-12 C59 0.020 -PL1 plan-12 C60 0.020 -PL1 plan-12 H57 0.020 -PL1 plan-12 H58 0.020 -PL1 plan-12 H59 0.020 -PL1 plan-12 H60 0.020 -PL1 plan-12 H61 0.020 -PL1 plan-13 NA 0.020 -PL1 plan-13 C1 0.020 +PL1 plan-21 CO 0.060 +PL1 plan-21 NG 0.060 +PL1 plan-21 C10 0.060 +PL1 plan-21 C7 0.060 +PL1 plan-1 C10 0.020 +PL1 plan-1 C12 0.020 +PL1 plan-1 C6 0.020 +PL1 plan-1 C7 0.020 +PL1 plan-1 C8 0.020 +PL1 plan-1 C9 0.020 +PL1 plan-1 CA 0.020 +PL1 plan-1 NE 0.020 +PL1 plan-1 NF 0.020 +PL1 plan-1 NG 0.020 +PL1 plan-2 C42 0.020 +PL1 plan-2 C43 0.020 +PL1 plan-2 C44 0.020 +PL1 plan-2 C45 0.020 +PL1 plan-2 C46 0.020 +PL1 plan-2 H44 0.020 +PL1 plan-2 NN 0.020 +PL1 plan-2 S43 0.020 +PL1 plan-3 C45 0.020 +PL1 plan-3 C46 0.020 +PL1 plan-3 C47 0.020 +PL1 plan-3 C48 0.020 +PL1 plan-3 C49 0.020 +PL1 plan-3 H47 0.020 +PL1 plan-3 NO 0.020 +PL1 plan-3 S46 0.020 +PL1 plan-4 C54 0.020 +PL1 plan-4 C56 0.020 +PL1 plan-4 C57 0.020 +PL1 plan-4 C58 0.020 +PL1 plan-4 C59 0.020 +PL1 plan-4 C60 0.020 +PL1 plan-4 C61 0.020 +PL1 plan-4 H57 0.020 +PL1 plan-4 H58 0.020 +PL1 plan-4 H59 0.020 +PL1 plan-4 H60 0.020 +PL1 plan-4 H61 0.020 +PL1 plan-5 C14 0.020 +PL1 plan-5 C27 0.020 +PL1 plan-5 C28 0.020 +PL1 plan-5 C29 0.020 +PL1 plan-5 H28 0.020 +PL1 plan-5 H29 0.020 +PL1 plan-5 HNI 0.020 +PL1 plan-5 NI 0.020 +PL1 plan-5 NJ 0.020 +PL1 plan-6 C1 0.020 +PL1 plan-6 C2 0.020 +PL1 plan-6 NA 0.020 +PL1 plan-6 O1 0.020 +PL1 plan-7 C10 0.020 +PL1 plan-7 C12 0.020 +PL1 plan-7 NH 0.020 +PL1 plan-7 O12 0.020 +PL1 plan-8 C13 0.020 +PL1 plan-8 C30 0.020 +PL1 plan-8 NK 0.020 +PL1 plan-8 O30 0.020 +PL1 plan-9 C34 0.020 +PL1 plan-9 C36 0.020 +PL1 plan-9 NL 0.020 +PL1 plan-9 O36 0.020 +PL1 plan-10 C4 0.020 +PL1 plan-10 C5 0.020 +PL1 plan-10 ND 0.020 +PL1 plan-10 O4 0.020 +PL1 plan-11 C37 0.020 +PL1 plan-11 C40 0.020 +PL1 plan-11 NM 0.020 +PL1 plan-11 O40 0.020 +PL1 plan-12 C48 0.020 +PL1 plan-12 C49 0.020 +PL1 plan-12 NP 0.020 +PL1 plan-12 O49 0.020 +PL1 plan-13 C1 0.020 PL1 plan-13 HA1 0.020 PL1 plan-13 HA2 0.020 -PL1 plan-14 NB 0.020 -PL1 plan-14 C2 0.020 -PL1 plan-14 HB1 0.020 -PL1 plan-14 HB2 0.020 -PL1 plan-15 NC 0.020 -PL1 plan-15 C3 0.020 -PL1 plan-15 C6 0.020 -PL1 plan-15 HNC 0.020 -PL1 plan-16 ND 0.020 -PL1 plan-16 C4 0.020 -PL1 plan-16 HD1 0.020 -PL1 plan-16 HD2 0.020 -PL1 plan-17 NF 0.020 -PL1 plan-17 C8 0.020 -PL1 plan-17 HF1 0.020 -PL1 plan-17 HF2 0.020 -PL1 plan-18 NH 0.020 -PL1 plan-18 C12 0.020 -PL1 plan-18 C13 0.020 -PL1 plan-18 HNH 0.020 -PL1 plan-19 NK 0.020 -PL1 plan-19 C30 0.020 -PL1 plan-19 C31 0.020 -PL1 plan-19 HNK 0.020 -PL1 plan-20 NL 0.020 -PL1 plan-20 C36 0.020 -PL1 plan-20 C37 0.020 -PL1 plan-20 HNL 0.020 -PL1 plan-21 NM 0.020 -PL1 plan-21 C40 0.020 -PL1 plan-21 C41 0.020 -PL1 plan-21 HNM 0.020 -PL1 plan-22 NP 0.020 -PL1 plan-22 C49 0.020 -PL1 plan-22 C51 0.020 -PL1 plan-22 HNP 0.020 -PL1 plan-23 NQ 0.020 -PL1 plan-23 C53 0.020 -PL1 plan-23 C54 0.020 -PL1 plan-23 HNQ 0.020 +PL1 plan-13 NA 0.020 +PL1 plan-14 C4 0.020 +PL1 plan-14 HD1 0.020 +PL1 plan-14 HD2 0.020 +PL1 plan-14 ND 0.020 +PL1 plan-15 C8 0.020 +PL1 plan-15 HF1 0.020 +PL1 plan-15 HF2 0.020 +PL1 plan-15 NF 0.020 +PL1 plan-16 C12 0.020 +PL1 plan-16 C13 0.020 +PL1 plan-16 HNH 0.020 +PL1 plan-16 NH 0.020 +PL1 plan-17 C30 0.020 +PL1 plan-17 C31 0.020 +PL1 plan-17 HNK 0.020 +PL1 plan-17 NK 0.020 +PL1 plan-18 C36 0.020 +PL1 plan-18 C37 0.020 +PL1 plan-18 HNL 0.020 +PL1 plan-18 NL 0.020 +PL1 plan-19 C40 0.020 +PL1 plan-19 C41 0.020 +PL1 plan-19 HNM 0.020 +PL1 plan-19 NM 0.020 +PL1 plan-20 C49 0.020 +PL1 plan-20 C51 0.020 +PL1 plan-20 HNP 0.020 +PL1 plan-20 NP 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PL1 ring-1 C10 YES +PL1 ring-1 C7 YES +PL1 ring-1 C8 YES +PL1 ring-1 C9 YES +PL1 ring-1 NE YES +PL1 ring-1 NG YES +PL1 ring-2 C43 YES +PL1 ring-2 C44 YES +PL1 ring-2 C45 YES +PL1 ring-2 NN YES +PL1 ring-2 S43 YES +PL1 ring-3 C46 YES +PL1 ring-3 C47 YES +PL1 ring-3 C48 YES +PL1 ring-3 NO YES +PL1 ring-3 S46 YES +PL1 ring-4 C56 YES +PL1 ring-4 C57 YES +PL1 ring-4 C58 YES +PL1 ring-4 C59 YES +PL1 ring-4 C60 YES +PL1 ring-4 C61 YES +PL1 ring-5 C27 YES +PL1 ring-5 C28 YES +PL1 ring-5 C29 YES +PL1 ring-5 NI YES +PL1 ring-5 NJ YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PL1 acedrg 311 'dictionary generator' +PL1 'acedrg_database' 12 'data source' +PL1 rdkit 2019.09.1 'Chemoinformatics tool' +PL1 servalcat 0.4.93 'optimization tool' +PL1 metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/PLL.cif b/p/PLL.cif index d4657b792..ca16e2114 100644 --- a/p/PLL.cif +++ b/p/PLL.cif @@ -7,27 +7,28 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PLL PLL 'Palladium(II) allyl complex ' NON-POLYMER 9 4 . +PLL PLL "Palladium(II) allyl complex" NON-POLYMER 8 3 . data_comp_PLL loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PLL H19A H H 0.000 -1.309 0.993 1.419 -PLL C19 C CH2 0.000 -1.051 1.082 0.362 -PLL H19 H H 0.000 -0.818 2.124 0.132 -PLL C21 C CH1 0.000 -1.314 0.000 -0.688 -PLL H21 H H 0.000 -1.750 0.000 -1.697 -PLL PD PD PD 0.000 0.452 0.000 -0.014 -PLL C20 C CH2 0.000 -1.051 -1.082 0.362 -PLL H20A H H 0.000 -1.721 -0.936 1.212 -PLL H20 H H 0.000 -1.229 -2.067 -0.076 +PLL PD PD PD PD 3.00 -19.441 -38.905 7.221 +PLL C20 C20 C CH2 -1 -21.130 -37.856 7.961 +PLL C21 C21 C CH1 -1 -20.102 -37.157 8.589 +PLL C19 C19 C CH2 -1 -19.032 -37.923 9.046 +PLL H20 H20 H H 0 -21.679 -38.331 8.567 +PLL H20A H20A H H 0 -21.614 -37.311 7.360 +PLL H21 H21 H H 0 -19.796 -36.444 8.041 +PLL H19 H19 H H 0 -18.256 -37.393 9.146 +PLL H19A H19A H H 0 -19.245 -38.390 9.840 loop_ _chem_comp_tree.comp_id @@ -35,37 +36,51 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -PLL H19A n/a C19 START -PLL C19 H19A PD . -PLL H19 C19 . . -PLL C21 C19 H21 . -PLL H21 C21 . . -PLL PD C19 C20 . -PLL C20 PD H20 . -PLL H20A C20 . . -PLL H20 C20 . END -PLL C20 C21 . ADD -PLL C21 PD . ADD +PLL H19A n/a C19 START +PLL C19 H19A PD . +PLL H19 C19 . . +PLL C21 C19 H21 . +PLL H21 C21 . . +PLL PD C19 C20 . +PLL C20 PD H20 . +PLL H20A C20 . . +PLL H20 C20 . END +PLL C20 C21 . ADD +PLL C21 PD . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PLL C20 C(CCH)(H)2 +PLL C21 C(CHH)2(H) +PLL C19 C(CCH)(H)2 +PLL H20 H(CCH) +PLL H20A H(CCH) +PLL H21 H(CCC) +PLL H19 H(CCH) +PLL H19A H(CCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PLL C20 C21 single 1.524 0.020 1.524 0.020 -PLL C21 C19 single 1.524 0.020 1.524 0.020 -PLL PD C19 single 1.890 0.020 1.890 0.020 -PLL C20 PD single 1.890 0.020 1.890 0.020 -PLL C21 PD single 1.890 0.020 1.890 0.020 -PLL H20 C20 single 1.089 0.010 0.989 0.005 -PLL H20A C20 single 1.089 0.010 0.989 0.005 -PLL H21 C21 single 1.089 0.010 0.989 0.005 -PLL H19 C19 single 1.089 0.010 0.989 0.005 -PLL C19 H19A single 1.089 0.010 0.989 0.005 +PLL PD C19 SING n 2.16 0.09 2.16 0.09 +PLL PD C20 SING n 2.16 0.09 2.16 0.09 +PLL PD C21 SING n 2.16 0.09 2.16 0.09 +PLL C20 C21 SINGLE n 1.383 0.0200 1.383 0.0200 +PLL C21 C19 SINGLE n 1.383 0.0200 1.383 0.0200 +PLL C20 H20 SINGLE n 1.092 0.0100 0.945 0.0129 +PLL C20 H20A SINGLE n 1.092 0.0100 0.945 0.0129 +PLL C21 H21 SINGLE n 1.092 0.0100 0.945 0.0129 +PLL C19 H19 SINGLE n 1.092 0.0100 0.945 0.0129 +PLL C19 H19A SINGLE n 1.092 0.0100 0.945 0.0129 loop_ _chem_comp_angle.comp_id @@ -74,27 +89,27 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PLL H19A C19 H19 107.900 3.000 -PLL H19A C19 C21 109.470 3.000 -PLL H19A C19 PD 109.500 3.000 -PLL H19 C19 C21 109.470 3.000 -PLL H19 C19 PD 109.500 3.000 -PLL C21 C19 PD 66.241 3.000 -PLL C19 C21 H21 108.340 3.000 -PLL C19 C21 C20 109.470 3.000 -PLL C19 C21 PD 66.206 3.000 -PLL C20 C21 PD 66.206 3.000 -PLL H21 C21 C20 108.340 3.000 -PLL H21 C21 PD 109.500 3.000 -PLL C19 PD C20 69.859 3.000 -PLL C19 PD C21 47.554 3.000 -PLL C20 PD C21 47.554 3.000 -PLL PD C20 H20A 109.500 3.000 -PLL PD C20 H20 109.500 3.000 -PLL PD C20 C21 66.241 3.000 -PLL H20A C20 H20 107.900 3.000 -PLL H20A C20 C21 109.470 3.000 -PLL H20 C20 C21 109.470 3.000 +PLL PD C19 C21 109.47 5.0 +PLL PD C19 H19 109.47 5.0 +PLL PD C19 H19A 109.47 5.0 +PLL PD C20 C21 109.47 5.0 +PLL PD C20 H20 109.47 5.0 +PLL PD C20 H20A 109.47 5.0 +PLL PD C21 C20 109.47 5.0 +PLL PD C21 C19 109.47 5.0 +PLL PD C21 H21 109.47 5.0 +PLL C21 C20 H20 109.471 3.00 +PLL C21 C20 H20A 109.471 3.00 +PLL H20 C20 H20A 109.471 3.00 +PLL C20 C21 C19 109.471 3.00 +PLL C20 C21 H21 109.471 3.00 +PLL C19 C21 H21 109.471 3.00 +PLL C21 C19 H19 109.471 3.00 +PLL C21 C19 H19A 109.471 3.00 +PLL H19 C19 H19A 109.471 3.00 +PLL C20 PD C21 47.591 5.0 +PLL C20 PD C19 84.852 5.0 +PLL C21 PD C19 47.82 5.0 loop_ _chem_comp_tor.comp_id @@ -106,10 +121,8 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PLL var_1 H19A C19 C21 C20 -45.495 20.000 3 -PLL var_2 H19A C19 PD C20 58.468 20.000 1 -PLL var_3 C19 PD C20 C21 50.659 20.000 1 -PLL var_4 PD C20 C21 C19 -63.705 20.000 3 +PLL sp3_sp3_1 H20 C20 C21 C19 -60.000 10.0 3 +PLL sp3_sp3_2 H19 C19 C21 C20 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -119,4 +132,15 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -PLL chir_01 C21 C20 PD C19 positiv +PLL chir_1 C21 C20 C19 H21 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PLL acedrg 300 'dictionary generator' +PLL 'acedrg_database' 12 'data source' +PLL rdkit 2019.09.1 'Chemoinformatics tool' +PLL servalcat 0.4.88 'optimization tool' +PLL metalCoord 0.1.47 'metal coordination analysis' diff --git a/p/PMB.cif b/p/PMB.cif index 001216d10..ab5650680 100644 --- a/p/PMB.cif +++ b/p/PMB.cif @@ -7,34 +7,35 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PMB PMB 'PARA-MERCURY-BENZENESULFONIC ACID ' NON-POLYMER 16 11 . +PMB PMB "PARA-MERCURY-BENZENESULFONIC ACID" NON-POLYMER 15 10 . data_comp_PMB loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PMB HG HG HG 0.000 0.000 0.000 0.000 -PMB C4 C CR6 0.000 -1.926 0.021 0.837 -PMB C3 C CR16 0.000 -3.036 0.028 0.014 -PMB H3 H H 0.000 -2.913 0.022 -1.062 -PMB C2 C CR16 0.000 -4.304 0.042 0.565 -PMB H2 H H 0.000 -5.174 0.047 -0.079 -PMB C5 C CR16 0.000 -2.082 0.030 2.210 -PMB H5 H H 0.000 -1.211 0.022 2.854 -PMB C6 C CR16 0.000 -3.349 0.048 2.761 -PMB H6 H H 0.000 -3.472 0.060 3.837 -PMB C1 C CR6 0.000 -4.460 0.049 1.938 -PMB S1 S ST 0.000 -6.076 0.067 2.641 -PMB O1 O OS 0.000 -6.929 0.595 1.635 -PMB O2 O OS 0.000 -5.923 0.596 3.950 -PMB O3 O OH1 0.000 -6.507 -1.380 2.829 -PMB HO3 H H 0.000 -7.364 -1.549 3.202 +PMB HG HG HG HG 1.00 -5.881 45.572 25.916 +PMB C1 C1 C CR6 0 -6.385 40.833 26.633 +PMB C2 C2 C CR16 0 -5.129 41.415 26.716 +PMB C3 C3 C CR16 0 -4.984 42.773 26.509 +PMB C4 C4 C CR6 -1 -6.095 43.556 26.223 +PMB C5 C5 C CR16 0 -7.352 42.969 26.145 +PMB C6 C6 C CR16 0 -7.496 41.612 26.352 +PMB S1 S1 S S3 0 -6.572 39.084 26.903 +PMB O1 O1 O O 0 -6.845 38.905 28.306 +PMB O2 O2 O O 0 -5.369 38.443 26.437 +PMB O3 O3 O OH1 0 -7.728 38.624 26.086 +PMB H2 H2 H H 0 -4.381 40.886 26.909 +PMB H3 H3 H H 0 -4.125 43.158 26.565 +PMB H5 H5 H H 0 -8.114 43.490 25.951 +PMB H6 H6 H H 0 -8.343 41.216 26.299 +PMB HO3 HO3 H H 0 -7.868 37.816 26.234 loop_ _chem_comp_tree.comp_id @@ -42,49 +43,70 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -PMB HG n/a C4 START -PMB C4 HG C5 . -PMB C3 C4 C2 . -PMB H3 C3 . . -PMB C2 C3 H2 . -PMB H2 C2 . . -PMB C5 C4 C6 . -PMB H5 C5 . . -PMB C6 C5 C1 . -PMB H6 C6 . . -PMB C1 C6 S1 . -PMB S1 C1 O3 . -PMB O1 S1 . . -PMB O2 S1 . . -PMB O3 S1 HO3 . -PMB HO3 O3 . END -PMB C1 C2 . ADD +PMB HG n/a C4 START +PMB C4 HG C5 . +PMB C3 C4 C2 . +PMB H3 C3 . . +PMB C2 C3 H2 . +PMB H2 C2 . . +PMB C5 C4 C6 . +PMB H5 C5 . . +PMB C6 C5 C1 . +PMB H6 C6 . . +PMB C1 C6 S1 . +PMB S1 C1 O3 . +PMB O1 S1 . . +PMB O2 S1 . . +PMB O3 S1 HO3 . +PMB HO3 O3 . END +PMB C1 C2 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PMB C1 C[6a](C[6a]C[6a]H)2(SO3){1|C<2>,2|H<1>} +PMB C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>} +PMB C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|C<3>,1|H<1>,1|S<4>} +PMB C4 C[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +PMB C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|C<3>,1|H<1>,1|S<4>} +PMB C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>} +PMB S1 S(C[6a]C[6a]2)(OH)(O)2 +PMB O1 O(SC[6a]OO) +PMB O2 O(SC[6a]OO) +PMB O3 O(SC[6a]OO)(H) +PMB H2 H(C[6a]C[6a]2) +PMB H3 H(C[6a]C[6a]2) +PMB H5 H(C[6a]C[6a]2) +PMB H6 H(C[6a]C[6a]2) +PMB HO3 H(OS) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PMB C1 C2 double 1.390 0.020 1.390 0.020 -PMB C1 C6 single 1.390 0.020 1.390 0.020 -PMB S1 C1 single 1.595 0.020 1.595 0.020 -PMB C2 C3 single 1.390 0.020 1.390 0.020 -PMB H2 C2 single 1.082 0.013 0.975 0.010 -PMB C3 C4 double 1.390 0.020 1.390 0.020 -PMB H3 C3 single 1.082 0.013 0.975 0.010 -PMB C5 C4 single 1.390 0.020 1.390 0.020 -PMB C4 HG single 2.295 0.020 2.295 0.020 -PMB C6 C5 double 1.390 0.020 1.390 0.020 -PMB H5 C5 single 1.082 0.013 0.975 0.010 -PMB H6 C6 single 1.082 0.013 0.975 0.010 -PMB O1 S1 double 1.436 0.020 1.436 0.020 -PMB O2 S1 double 1.436 0.020 1.436 0.020 -PMB O3 S1 single 1.635 0.020 1.635 0.020 -PMB HO3 O3 single 0.970 0.012 0.839 0.014 +PMB C4 HG SINGLE n 2.05 0.2 2.05 0.2 +PMB C1 C2 DOUBLE y 1.385 0.0100 1.385 0.0100 +PMB C1 C6 SINGLE y 1.385 0.0100 1.385 0.0100 +PMB C1 S1 SINGLE n 1.773 0.0160 1.773 0.0160 +PMB C2 C3 SINGLE y 1.381 0.0100 1.381 0.0100 +PMB C3 C4 DOUBLE y 1.391 0.0200 1.391 0.0200 +PMB C4 C5 SINGLE y 1.391 0.0200 1.391 0.0200 +PMB C5 C6 DOUBLE y 1.381 0.0100 1.381 0.0100 +PMB S1 O1 DOUBLE n 1.440 0.0100 1.440 0.0100 +PMB S1 O2 DOUBLE n 1.440 0.0100 1.440 0.0100 +PMB S1 O3 SINGLE n 1.488 0.0200 1.488 0.0200 +PMB C2 H2 SINGLE n 1.085 0.0150 0.937 0.0168 +PMB C3 H3 SINGLE n 1.085 0.0150 0.943 0.0200 +PMB C5 H5 SINGLE n 1.085 0.0150 0.943 0.0200 +PMB C6 H6 SINGLE n 1.085 0.0150 0.937 0.0168 +PMB O3 HO3 SINGLE n 0.972 0.0180 0.833 0.0149 loop_ _chem_comp_angle.comp_id @@ -93,31 +115,31 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PMB HG C4 C3 120.000 3.000 -PMB HG C4 C5 120.000 3.000 -PMB C3 C4 C5 120.000 3.000 -PMB C4 C3 H3 120.000 3.000 -PMB C4 C3 C2 120.000 3.000 -PMB H3 C3 C2 120.000 3.000 -PMB C3 C2 H2 120.000 3.000 -PMB C3 C2 C1 120.000 3.000 -PMB H2 C2 C1 120.000 3.000 -PMB C4 C5 H5 120.000 3.000 -PMB C4 C5 C6 120.000 3.000 -PMB H5 C5 C6 120.000 3.000 -PMB C5 C6 H6 120.000 3.000 -PMB C5 C6 C1 120.000 3.000 -PMB H6 C6 C1 120.000 3.000 -PMB C6 C1 S1 120.000 3.000 -PMB C6 C1 C2 120.000 3.000 -PMB S1 C1 C2 120.000 3.000 -PMB C1 S1 O1 109.500 3.000 -PMB C1 S1 O2 109.500 3.000 -PMB C1 S1 O3 109.500 3.000 -PMB O1 S1 O2 109.500 3.000 -PMB O1 S1 O3 109.500 3.000 -PMB O2 S1 O3 109.500 3.000 -PMB S1 O3 HO3 120.000 3.000 +PMB HG C4 C3 119.9855 5.0 +PMB HG C4 C5 119.9855 5.0 +PMB C2 C1 C6 120.303 1.50 +PMB C2 C1 S1 119.849 1.50 +PMB C6 C1 S1 119.849 1.50 +PMB C1 C2 C3 119.804 1.50 +PMB C1 C2 H2 119.922 1.50 +PMB C3 C2 H2 120.274 1.50 +PMB C2 C3 C4 120.029 1.50 +PMB C2 C3 H3 119.287 1.50 +PMB C4 C3 H3 120.683 1.50 +PMB C3 C4 C5 120.029 3.00 +PMB C4 C5 C6 120.029 1.50 +PMB C4 C5 H5 120.683 1.50 +PMB C6 C5 H5 119.287 1.50 +PMB C1 C6 C5 119.804 1.50 +PMB C1 C6 H6 119.922 1.50 +PMB C5 C6 H6 120.274 1.50 +PMB C1 S1 O1 106.927 1.50 +PMB C1 S1 O2 106.927 1.50 +PMB C1 S1 O3 106.979 1.59 +PMB O1 S1 O2 114.719 3.00 +PMB O1 S1 O3 110.414 3.00 +PMB O2 S1 O3 110.414 3.00 +PMB S1 O3 HO3 109.388 1.50 loop_ _chem_comp_tor.comp_id @@ -129,14 +151,14 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PMB CONST_1 HG C4 C3 C2 180.000 0.000 0 -PMB CONST_2 C4 C3 C2 C1 0.000 0.000 0 -PMB CONST_3 HG C4 C5 C6 180.000 0.000 0 -PMB CONST_4 C4 C5 C6 C1 0.000 0.000 0 -PMB CONST_5 C5 C6 C1 S1 180.000 0.000 0 -PMB CONST_6 C6 C1 C2 C3 0.000 0.000 0 -PMB var_1 C6 C1 S1 O3 -90.203 20.000 1 -PMB var_2 C1 S1 O3 HO3 -180.000 20.000 1 +PMB const_0 S1 C1 C2 C3 180.000 0.0 1 +PMB const_1 S1 C1 C6 C5 180.000 0.0 1 +PMB sp2_sp3_1 C2 C1 S1 O1 150.000 20.0 6 +PMB const_2 C1 C2 C3 C4 0.000 0.0 1 +PMB const_3 C2 C3 C4 C5 0.000 0.0 1 +PMB const_4 C3 C4 C5 C6 0.000 0.0 1 +PMB const_5 C4 C5 C6 C1 0.000 0.0 1 +PMB sp3_sp3_1 HO3 O3 S1 O1 -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -146,22 +168,48 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -PMB chir_01 S1 C1 O1 O2 positiv +PMB chir_1 S1 O1 O2 O3 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +PMB plan-2 HG 0.060 +PMB plan-2 C4 0.060 +PMB plan-2 C3 0.060 +PMB plan-2 C5 0.060 PMB plan-1 C1 0.020 PMB plan-1 C2 0.020 -PMB plan-1 C6 0.020 -PMB plan-1 S1 0.020 PMB plan-1 C3 0.020 PMB plan-1 C4 0.020 PMB plan-1 C5 0.020 +PMB plan-1 C6 0.020 PMB plan-1 H2 0.020 PMB plan-1 H3 0.020 -PMB plan-1 HG 0.020 PMB plan-1 H5 0.020 PMB plan-1 H6 0.020 +PMB plan-1 S1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PMB ring-1 C1 YES +PMB ring-1 C2 YES +PMB ring-1 C3 YES +PMB ring-1 C4 YES +PMB ring-1 C5 YES +PMB ring-1 C6 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PMB acedrg 311 'dictionary generator' +PMB 'acedrg_database' 12 'data source' +PMB rdkit 2019.09.1 'Chemoinformatics tool' +PMB servalcat 0.4.93 'optimization tool' +PMB metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/PMR.cif b/p/PMR.cif index 95b30a8e0..eb6dc7602 100644 --- a/p/PMR.cif +++ b/p/PMR.cif @@ -7,94 +7,95 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PMR PMR 'Protochlorophyllide ' NON-POLYMER 76 45 . +PMR PMR Protochlorophyllide NON-POLYMER 75 44 . data_comp_PMR loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PMR O2A O OC -0.500 -5.914 -0.589 3.420 -PMR CGA C C 0.000 -5.513 -1.106 2.354 -PMR O1A O OC -0.500 -6.339 -1.532 1.516 -PMR CBA C CH2 0.000 -4.035 -1.218 2.079 -PMR HBA H H 0.000 -3.565 -1.820 2.859 -PMR HBAA H H 0.000 -3.590 -0.221 2.073 -PMR CAA C CH2 0.000 -3.818 -1.883 0.719 -PMR HAA H H 0.000 -4.290 -1.280 -0.060 -PMR HAAA H H 0.000 -4.265 -2.879 0.727 -PMR C2A C CR5 0.000 -2.341 -1.995 0.444 -PMR C3A C CR5 0.000 -1.535 -3.087 0.696 -PMR CMA C CH3 0.000 -1.944 -4.395 1.323 -PMR HMAB H H 0.000 -2.323 -4.217 2.296 -PMR HMAA H H 0.000 -2.694 -4.852 0.731 -PMR HMA H H 0.000 -1.103 -5.036 1.383 -PMR C4A C CR5 0.000 -0.210 -2.713 0.231 -PMR CHB C C1 0.000 0.900 -3.368 -0.334 -PMR HHB H H 0.000 0.812 -4.438 -0.416 -PMR NA N NT 1.000 -0.258 -1.369 0.263 -PMR MG MG MG 0.000 1.189 -0.195 -0.044 -PMR C1A C CR5 0.000 -1.476 -0.963 -0.143 -PMR CHA C CR5 0.000 -1.650 0.138 -1.026 -PMR CBD C CH1 0.000 -2.868 0.581 -1.835 -PMR HBD H H 0.000 -3.144 -0.200 -2.557 -PMR CGD C C 0.000 -4.026 0.862 -0.912 -PMR O2D O O2 -0.500 -5.116 1.260 -1.379 -PMR C2O C CH3 0.000 -6.266 1.540 -0.464 -PMR H2OB H H 0.000 -6.011 2.309 0.227 -PMR H2OA H H 0.000 -7.116 1.854 -1.023 -PMR H2O H H 0.000 -6.525 0.664 0.084 -PMR O1D O O -0.500 -3.897 0.697 0.321 -PMR CAD C CR5 0.000 -2.469 1.857 -2.574 -PMR OAD O O 0.000 -3.131 2.446 -3.403 -PMR C3D C CR55 0.000 -1.138 2.237 -2.096 -PMR C2D C CR5 0.000 -0.085 3.148 -1.878 -PMR CMD C CH3 0.000 0.045 4.495 -2.540 -PMR HMDB H H 0.000 -0.919 4.879 -2.751 -PMR HMDA H H 0.000 0.555 5.159 -1.892 -PMR HMD H H 0.000 0.590 4.394 -3.442 -PMR C4D C CR55 0.000 -0.742 1.082 -1.421 -PMR ND N NT 0.000 0.514 1.276 -1.056 -PMR C1D C CR5 0.000 0.816 2.617 -0.962 -PMR CHD C C1 0.000 1.722 2.978 0.036 -PMR HHD H H 0.000 2.008 4.016 0.049 -PMR C4C C CR5 0.000 2.319 2.169 1.036 -PMR NC N NT 1.000 2.341 0.816 1.047 -PMR C3C C CR5 0.000 3.224 2.523 2.129 -PMR CAC C CH2 0.000 3.296 3.843 2.854 -PMR HAC H H 0.000 3.710 3.687 3.853 -PMR HACA H H 0.000 2.293 4.266 2.939 -PMR CBC C CH3 0.000 4.193 4.805 2.073 -PMR HBCB H H 0.000 4.246 5.735 2.580 -PMR HBCA H H 0.000 5.167 4.396 1.989 -PMR HBC H H 0.000 3.793 4.958 1.103 -PMR C2C C CR5 0.000 4.000 1.406 2.361 -PMR CMC C CH3 0.000 5.047 1.225 3.429 -PMR HMCB H H 0.000 4.792 1.807 4.276 -PMR HMCA H H 0.000 5.097 0.204 3.705 -PMR HMC H H 0.000 5.988 1.537 3.057 -PMR C1C C CR5 0.000 3.588 0.437 1.351 -PMR CHC C C1 0.000 4.296 -0.561 0.636 -PMR HHC H H 0.000 5.329 -0.702 0.908 -PMR C4B C CR5 0.000 3.804 -1.382 -0.382 -PMR C3B C CR5 0.000 4.316 -2.427 -1.171 -PMR CAB C C1 0.000 5.698 -2.556 -1.666 -PMR HAB H H 0.000 5.978 -3.405 -2.267 -PMR CBB C C2 0.000 6.599 -1.624 -1.371 -PMR HBBA H H 0.000 7.612 -1.715 -1.732 -PMR HBB H H 0.000 6.321 -0.772 -0.770 -PMR NB N NT 0.000 2.455 -1.495 -0.613 -PMR C1B C CR5 0.000 2.105 -2.826 -0.806 -PMR C2B C CR5 0.000 3.255 -3.330 -1.399 -PMR CMB C CH3 0.000 3.354 -4.627 -2.160 -PMR HMBB H H 0.000 3.089 -5.431 -1.524 -PMR HMBA H H 0.000 2.696 -4.601 -2.989 -PMR HMB H H 0.000 4.347 -4.761 -2.502 +PMR MG MG MG MG 2.00 51.492 47.801 111.724 +PMR CBB CBB C C2 0 57.770 48.849 112.734 +PMR CAB CAB C C1 0 56.742 49.479 113.256 +PMR C3B C3B C CR5 0 55.257 49.328 113.157 +PMR C2B C2B C CR5 0 54.342 50.176 113.830 +PMR CMB CMB C CH3 0 54.739 51.338 114.702 +PMR C1B C1B C CR5 0 53.048 49.749 113.528 +PMR CHB CHB C C1 0 51.833 50.301 113.982 +PMR NB NB N NRD5 -1 53.114 48.676 112.710 +PMR C4B C4B C CR5 0 54.460 48.398 112.487 +PMR CHC CHC C C1 0 54.853 47.326 111.651 +PMR C1C C1C C CR5 0 54.129 46.288 111.037 +PMR NC NC N NRD5 1 52.771 46.229 111.022 +PMR C2C C2C C CR5 0 54.638 45.176 110.404 +PMR CMC CMC C CH3 0 56.093 44.837 110.200 +PMR C3C C3C C CR5 0 53.580 44.430 109.966 +PMR CAC CAC C CH2 0 53.650 43.127 109.208 +PMR CBC CBC C CH3 0 53.613 41.910 110.124 +PMR C4C C4C C CR5 0 52.428 45.083 110.359 +PMR CHD CHD C C1 0 51.098 44.683 110.125 +PMR C1D C1D C CR5 0 49.926 45.350 110.478 +PMR C2D C2D C CR5 0 48.590 44.988 110.205 +PMR CMD CMD C CH3 0 48.051 43.814 109.454 +PMR ND ND N NRD5 -1 49.949 46.536 111.208 +PMR C4D C4D C CR55 0 48.701 46.909 111.366 +PMR C3D C3D C CR55 0 47.811 46.008 110.777 +PMR CAD CAD C CR5 0 46.440 46.470 111.008 +PMR OAD OAD O O 0 45.369 45.944 110.742 +PMR CBD CBD C CH1 0 46.550 47.856 111.657 +PMR CGD CGD C C 0 46.069 48.918 110.670 +PMR O1D O1D O O 0 45.112 49.618 110.871 +PMR O2D O2D O O 0 46.842 48.964 109.568 +PMR C2O C2O C CH3 0 46.509 49.924 108.531 +PMR CHA CHA C CR5 0 48.007 47.999 112.020 +PMR C1A C1A C CR5 0 48.702 48.996 112.839 +PMR NA NA N NRD5 1 50.093 49.000 112.877 +PMR C4A C4A C CR5 0 50.480 50.000 113.716 +PMR C3A C3A C CR5 0 49.371 50.639 114.229 +PMR CMA CMA C CH3 0 49.320 51.794 115.199 +PMR C2A C2A C CR5 0 48.226 50.020 113.703 +PMR CAA CAA C CH2 0 46.809 50.419 114.028 +PMR CBA CBA C CH2 0 46.230 49.805 115.302 +PMR CGA CGA C C 0 46.186 48.280 115.345 +PMR O1A O1A O O 0 45.117 47.717 115.026 +PMR O2A O2A O OC -1 47.217 47.672 115.701 +PMR HBB HBB H H 0 58.645 49.132 112.943 +PMR HBBA HBBA H H 0 57.641 48.117 112.157 +PMR HAB HAB H H 0 57.040 50.173 113.822 +PMR HMB HMB H H 0 53.984 51.930 114.841 +PMR HMBA HMBA H H 0 55.450 51.842 114.275 +PMR HMBB HMBB H H 0 55.051 51.008 115.561 +PMR HHB HHB H H 0 51.952 51.001 114.605 +PMR HHC HHC H H 0 55.767 47.349 111.419 +PMR HMC HMC H H 0 56.224 43.877 110.264 +PMR HMCA HMCA H H 0 56.636 45.267 110.879 +PMR HMCB HMCB H H 0 56.378 45.141 109.322 +PMR HAC HAC H H 0 54.475 43.097 108.672 +PMR HACA HACA H H 0 52.894 43.074 108.581 +PMR HBC HBC H H 0 53.661 41.097 109.589 +PMR HBCA HBCA H H 0 52.783 41.913 110.636 +PMR HBCB HBCB H H 0 54.371 41.940 110.737 +PMR HHD HHD H H 0 50.969 43.856 109.682 +PMR HMD HMD H H 0 47.158 43.606 109.776 +PMR HMDA HMDA H H 0 48.631 43.046 109.592 +PMR HMDB HMDB H H 0 48.013 44.024 108.506 +PMR HBD HBD H H 0 46.003 47.913 112.473 +PMR H2O H2O H H 0 45.614 49.746 108.201 +PMR H2OA H2OA H H 0 47.146 49.846 107.802 +PMR H2OB H2OB H H 0 46.547 50.822 108.900 +PMR HMA HMA H H 0 48.771 52.506 114.832 +PMR HMAA HMAA H H 0 50.209 52.141 115.364 +PMR HMAB HMAB H H 0 48.935 51.495 116.038 +PMR HAA HAA H H 0 46.226 50.180 113.279 +PMR HAAA HAAA H H 0 46.751 51.397 114.099 +PMR HBA HBA H H 0 45.313 50.145 115.423 +PMR HBAA HBAA H H 0 46.761 50.121 116.069 loop_ _chem_comp_tree.comp_id @@ -102,185 +103,266 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -PMR O2A n/a CGA START -PMR CGA O2A CBA . -PMR O1A CGA . . -PMR CBA CGA CAA . -PMR HBA CBA . . -PMR HBAA CBA . . -PMR CAA CBA C2A . -PMR HAA CAA . . -PMR HAAA CAA . . -PMR C2A CAA C1A . -PMR C3A C2A C4A . -PMR CMA C3A HMA . -PMR HMAB CMA . . -PMR HMAA CMA . . -PMR HMA CMA . . -PMR C4A C3A NA . -PMR CHB C4A HHB . -PMR HHB CHB . . -PMR NA C4A MG . -PMR MG NA . . -PMR C1A C2A CHA . -PMR CHA C1A C4D . -PMR CBD CHA CAD . -PMR HBD CBD . . -PMR CGD CBD O1D . -PMR O2D CGD C2O . -PMR C2O O2D H2O . -PMR H2OB C2O . . -PMR H2OA C2O . . -PMR H2O C2O . . -PMR O1D CGD . . -PMR CAD CBD C3D . -PMR OAD CAD . . -PMR C3D CAD C2D . -PMR C2D C3D CMD . -PMR CMD C2D HMD . -PMR HMDB CMD . . -PMR HMDA CMD . . -PMR HMD CMD . . -PMR C4D CHA ND . -PMR ND C4D C1D . -PMR C1D ND CHD . -PMR CHD C1D C4C . -PMR HHD CHD . . -PMR C4C CHD C3C . -PMR NC C4C . . -PMR C3C C4C C2C . -PMR CAC C3C CBC . -PMR HAC CAC . . -PMR HACA CAC . . -PMR CBC CAC HBC . -PMR HBCB CBC . . -PMR HBCA CBC . . -PMR HBC CBC . . -PMR C2C C3C C1C . -PMR CMC C2C HMC . -PMR HMCB CMC . . -PMR HMCA CMC . . -PMR HMC CMC . . -PMR C1C C2C CHC . -PMR CHC C1C C4B . -PMR HHC CHC . . -PMR C4B CHC NB . -PMR C3B C4B CAB . -PMR CAB C3B CBB . -PMR HAB CAB . . -PMR CBB CAB HBB . -PMR HBBA CBB . . -PMR HBB CBB . . -PMR NB C4B C1B . -PMR C1B NB C2B . -PMR C2B C1B CMB . -PMR CMB C2B HMB . -PMR HMBB CMB . . -PMR HMBA CMB . . -PMR HMB CMB . END -PMR MG NB . ADD -PMR MG NC . ADD -PMR MG ND . ADD -PMR C3B C2B . ADD -PMR C1B CHB . ADD -PMR C1C NC . ADD -PMR C1D C2D . ADD -PMR C4D C3D . ADD -PMR C1A NA . ADD +PMR O2A n/a CGA START +PMR CGA O2A CBA . +PMR O1A CGA . . +PMR CBA CGA CAA . +PMR HBA CBA . . +PMR HBAA CBA . . +PMR CAA CBA C2A . +PMR HAA CAA . . +PMR HAAA CAA . . +PMR C2A CAA C1A . +PMR C3A C2A C4A . +PMR CMA C3A HMA . +PMR HMAB CMA . . +PMR HMAA CMA . . +PMR HMA CMA . . +PMR C4A C3A NA . +PMR CHB C4A HHB . +PMR HHB CHB . . +PMR NA C4A MG . +PMR MG NA . . +PMR C1A C2A CHA . +PMR CHA C1A C4D . +PMR CBD CHA CAD . +PMR HBD CBD . . +PMR CGD CBD O1D . +PMR O2D CGD C2O . +PMR C2O O2D H2O . +PMR H2OB C2O . . +PMR H2OA C2O . . +PMR H2O C2O . . +PMR O1D CGD . . +PMR CAD CBD C3D . +PMR OAD CAD . . +PMR C3D CAD C2D . +PMR C2D C3D CMD . +PMR CMD C2D HMD . +PMR HMDB CMD . . +PMR HMDA CMD . . +PMR HMD CMD . . +PMR C4D CHA ND . +PMR ND C4D C1D . +PMR C1D ND CHD . +PMR CHD C1D C4C . +PMR HHD CHD . . +PMR C4C CHD C3C . +PMR NC C4C . . +PMR C3C C4C C2C . +PMR CAC C3C CBC . +PMR HAC CAC . . +PMR HACA CAC . . +PMR CBC CAC HBC . +PMR HBCB CBC . . +PMR HBCA CBC . . +PMR HBC CBC . . +PMR C2C C3C C1C . +PMR CMC C2C HMC . +PMR HMCB CMC . . +PMR HMCA CMC . . +PMR HMC CMC . . +PMR C1C C2C CHC . +PMR CHC C1C C4B . +PMR HHC CHC . . +PMR C4B CHC NB . +PMR C3B C4B CAB . +PMR CAB C3B CBB . +PMR HAB CAB . . +PMR CBB CAB HBB . +PMR HBBA CBB . . +PMR HBB CBB . . +PMR NB C4B C1B . +PMR C1B NB C2B . +PMR C2B C1B CMB . +PMR CMB C2B HMB . +PMR HMBB CMB . . +PMR HMBA CMB . . +PMR HMB CMB . END +PMR MG NB . ADD +PMR MG NC . ADD +PMR MG ND . ADD +PMR C3B C2B . ADD +PMR C1B CHB . ADD +PMR C1C NC . ADD +PMR C1D C2D . ADD +PMR C4D C3D . ADD +PMR C1A NA . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PMR CBB C(CC[5a]H)(H)2 +PMR CAB C(C[5a]C[5a]2)(CHH)(H) +PMR C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +PMR C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +PMR CMB C(C[5a]C[5a]2)(H)3 +PMR C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +PMR CHB C(C[5a]C[5a]N[5a])2(H) +PMR NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +PMR C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +PMR CHC C(C[5a]C[5a]N[5a])2(H) +PMR C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +PMR NC N[5a](C[5a]C[5a]C)2{2|C<4>} +PMR C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +PMR CMC C(C[5a]C[5a]2)(H)3 +PMR C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +PMR CAC C(C[5a]C[5a]2)(CH3)(H)2 +PMR CBC C(CC[5a]HH)(H)3 +PMR C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +PMR CHD C(C[5a]C[5a]N[5a])2(H) +PMR C1D C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5a]H){2|C<3>} +PMR C2D C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} +PMR CMD C(C[5a]C[5,5a]C[5a])(H)3 +PMR ND N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +PMR C4D C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[5a]C[5])(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,1|O<1>,3|C<3>} +PMR C3D C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){1|H<1>,3|C<3>} +PMR CAD C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(O){1|C<4>,1|N<2>,2|C<3>} +PMR OAD O(C[5]C[5,5a]C[5]) +PMR CBD C[5](C[5]C[5,5a]C[5a])(C[5]C[5,5a]O)(COO)(H){2|C<3>,2|N<2>} +PMR CGD C(C[5]C[5]2H)(OC)(O) +PMR O1D O(CC[5]O) +PMR O2D O(CC[5]O)(CH3) +PMR C2O C(OC)(H)3 +PMR CHA C[5](C[5,5a]C[5,5a]N[5a])(C[5a]C[5a]N[5a])(C[5]C[5]CH){1|C<4>,1|O<1>,4|C<3>} +PMR C1A C[5a](C[5]C[5,5a]C[5])(C[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,4|C<3>} +PMR NA N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C){1|C<3>,3|C<4>} +PMR C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +PMR C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +PMR CMA C(C[5a]C[5a]2)(H)3 +PMR C2A C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(CCHH){1|C<4>,2|C<3>} +PMR CAA C(C[5a]C[5a]2)(CCHH)(H)2 +PMR CBA C(CC[5a]HH)(COO)(H)2 +PMR CGA C(CCHH)(O)2 +PMR O1A O(CCO) +PMR O2A O(CCO) +PMR HBB H(CCH) +PMR HBBA H(CCH) +PMR HAB H(CC[5a]C) +PMR HMB H(CC[5a]HH) +PMR HMBA H(CC[5a]HH) +PMR HMBB H(CC[5a]HH) +PMR HHB H(CC[5a]2) +PMR HHC H(CC[5a]2) +PMR HMC H(CC[5a]HH) +PMR HMCA H(CC[5a]HH) +PMR HMCB H(CC[5a]HH) +PMR HAC H(CC[5a]CH) +PMR HACA H(CC[5a]CH) +PMR HBC H(CCHH) +PMR HBCA H(CCHH) +PMR HBCB H(CCHH) +PMR HHD H(CC[5a]2) +PMR HMD H(CC[5a]HH) +PMR HMDA H(CC[5a]HH) +PMR HMDB H(CC[5a]HH) +PMR HBD H(C[5]C[5]2C) +PMR H2O H(CHHO) +PMR H2OA H(CHHO) +PMR H2OB H(CHHO) +PMR HMA H(CC[5a]HH) +PMR HMAA H(CC[5a]HH) +PMR HMAB H(CC[5a]HH) +PMR HAA H(CC[5a]CH) +PMR HAAA H(CC[5a]CH) +PMR HBA H(CCCH) +PMR HBAA H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PMR MG NB single 2.045 0.020 2.045 0.020 -PMR MG NC single 2.045 0.020 2.045 0.020 -PMR MG ND single 2.045 0.020 2.045 0.020 -PMR MG NA single 2.045 0.020 2.045 0.020 -PMR CBB CAB double 1.320 0.020 1.320 0.020 -PMR CAB C3B single 1.483 0.020 1.483 0.020 -PMR C3B C2B double 1.490 0.020 1.490 0.020 -PMR C3B C4B single 1.490 0.020 1.490 0.020 -PMR CMB C2B single 1.506 0.020 1.506 0.020 -PMR C2B C1B single 1.490 0.020 1.490 0.020 -PMR C1B CHB double 1.483 0.020 1.483 0.020 -PMR C1B NB single 1.455 0.020 1.455 0.020 -PMR CHB C4A single 1.483 0.020 1.483 0.020 -PMR NB C4B single 1.455 0.020 1.455 0.020 -PMR C4B CHC double 1.483 0.020 1.483 0.020 -PMR CHC C1C single 1.483 0.020 1.483 0.020 -PMR C1C NC double 1.455 0.020 1.455 0.020 -PMR C1C C2C single 1.490 0.020 1.490 0.020 -PMR NC C4C single 1.455 0.020 1.455 0.020 -PMR CMC C2C single 1.506 0.020 1.506 0.020 -PMR C2C C3C double 1.490 0.020 1.490 0.020 -PMR CAC C3C single 1.510 0.020 1.510 0.020 -PMR C3C C4C single 1.490 0.020 1.490 0.020 -PMR CBC CAC single 1.513 0.020 1.513 0.020 -PMR C4C CHD double 1.483 0.020 1.483 0.020 -PMR CHD C1D single 1.483 0.020 1.483 0.020 -PMR C1D C2D double 1.490 0.020 1.490 0.020 -PMR C1D ND single 1.455 0.020 1.455 0.020 -PMR CMD C2D single 1.506 0.020 1.506 0.020 -PMR C2D C3D single 1.490 0.020 1.490 0.020 -PMR ND C4D single 1.405 0.020 1.405 0.020 -PMR C4D C3D double 1.390 0.020 1.390 0.020 -PMR C4D CHA single 1.490 0.020 1.490 0.020 -PMR C3D CAD single 1.490 0.020 1.490 0.020 -PMR OAD CAD double 1.285 0.020 1.285 0.020 -PMR CAD CBD single 1.480 0.020 1.480 0.020 -PMR CGD CBD single 1.500 0.020 1.500 0.020 -PMR CBD CHA single 1.480 0.020 1.480 0.020 -PMR O1D CGD deloc 1.220 0.020 1.220 0.020 -PMR O2D CGD deloc 1.454 0.020 1.454 0.020 -PMR C2O O2D single 1.426 0.020 1.426 0.020 -PMR CHA C1A double 1.490 0.020 1.490 0.020 -PMR C1A NA single 1.455 0.020 1.455 0.020 -PMR C1A C2A single 1.490 0.020 1.490 0.020 -PMR NA C4A double 1.455 0.020 1.455 0.020 -PMR C4A C3A single 1.490 0.020 1.490 0.020 -PMR CMA C3A single 1.506 0.020 1.506 0.020 -PMR C3A C2A double 1.490 0.020 1.490 0.020 -PMR C2A CAA single 1.510 0.020 1.510 0.020 -PMR CAA CBA single 1.524 0.020 1.524 0.020 -PMR CBA CGA single 1.510 0.020 1.510 0.020 -PMR O1A CGA deloc 1.250 0.020 1.250 0.020 -PMR CGA O2A deloc 1.250 0.020 1.250 0.020 -PMR HBB CBB single 1.082 0.013 0.975 0.010 -PMR HBBA CBB single 1.082 0.013 0.975 0.010 -PMR HAB CAB single 1.082 0.013 0.975 0.010 -PMR HMB CMB single 1.089 0.010 0.989 0.005 -PMR HMBA CMB single 1.089 0.010 0.989 0.005 -PMR HMBB CMB single 1.089 0.010 0.989 0.005 -PMR HHB CHB single 1.082 0.013 0.975 0.010 -PMR HHC CHC single 1.082 0.013 0.975 0.010 -PMR HMC CMC single 1.089 0.010 0.989 0.005 -PMR HMCA CMC single 1.089 0.010 0.989 0.005 -PMR HMCB CMC single 1.089 0.010 0.989 0.005 -PMR HAC CAC single 1.089 0.010 0.989 0.005 -PMR HACA CAC single 1.089 0.010 0.989 0.005 -PMR HBC CBC single 1.089 0.010 0.989 0.005 -PMR HBCA CBC single 1.089 0.010 0.989 0.005 -PMR HBCB CBC single 1.089 0.010 0.989 0.005 -PMR HHD CHD single 1.082 0.013 0.975 0.010 -PMR HMD CMD single 1.089 0.010 0.989 0.005 -PMR HMDA CMD single 1.089 0.010 0.989 0.005 -PMR HMDB CMD single 1.089 0.010 0.989 0.005 -PMR HBD CBD single 1.089 0.010 0.989 0.005 -PMR H2O C2O single 1.089 0.010 0.989 0.005 -PMR H2OA C2O single 1.089 0.010 0.989 0.005 -PMR H2OB C2O single 1.089 0.010 0.989 0.005 -PMR HMA CMA single 1.089 0.010 0.989 0.005 -PMR HMAA CMA single 1.089 0.010 0.989 0.005 -PMR HMAB CMA single 1.089 0.010 0.989 0.005 -PMR HAA CAA single 1.089 0.010 0.989 0.005 -PMR HAAA CAA single 1.089 0.010 0.989 0.005 -PMR HBA CBA single 1.089 0.010 0.989 0.005 -PMR HBAA CBA single 1.089 0.010 0.989 0.005 +PMR MG NB SINGLE n 2.09 0.04 2.09 0.04 +PMR MG NC SINGLE n 2.09 0.04 2.09 0.04 +PMR MG ND SINGLE n 2.09 0.04 2.09 0.04 +PMR MG NA SINGLE n 2.09 0.04 2.09 0.04 +PMR CBB CAB DOUBLE n 1.306 0.0200 1.306 0.0200 +PMR CAB C3B SINGLE n 1.456 0.0200 1.456 0.0200 +PMR C3B C2B DOUBLE y 1.401 0.0200 1.401 0.0200 +PMR C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +PMR C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +PMR C2B C1B SINGLE y 1.379 0.0175 1.379 0.0175 +PMR C1B CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +PMR C1B NB SINGLE y 1.350 0.0200 1.350 0.0200 +PMR CHB C4A SINGLE n 1.393 0.0200 1.393 0.0200 +PMR NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +PMR C4B CHC DOUBLE n 1.407 0.0200 1.407 0.0200 +PMR CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +PMR C1C NC DOUBLE y 1.350 0.0200 1.350 0.0200 +PMR C1C C2C SINGLE y 1.361 0.0165 1.361 0.0165 +PMR NC C4C SINGLE y 1.350 0.0200 1.350 0.0200 +PMR C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +PMR C2C C3C DOUBLE y 1.361 0.0149 1.361 0.0149 +PMR C3C CAC SINGLE n 1.502 0.0103 1.502 0.0103 +PMR C3C C4C SINGLE y 1.374 0.0147 1.374 0.0147 +PMR CAC CBC SINGLE n 1.522 0.0170 1.522 0.0170 +PMR C4C CHD DOUBLE n 1.393 0.0200 1.393 0.0200 +PMR CHD C1D SINGLE n 1.393 0.0200 1.393 0.0200 +PMR C1D C2D DOUBLE y 1.403 0.0200 1.403 0.0200 +PMR C1D ND SINGLE y 1.388 0.0200 1.388 0.0200 +PMR C2D CMD SINGLE n 1.493 0.0100 1.493 0.0100 +PMR C2D C3D SINGLE y 1.421 0.0200 1.421 0.0200 +PMR ND C4D SINGLE y 1.322 0.0200 1.322 0.0200 +PMR C4D C3D DOUBLE y 1.408 0.0200 1.408 0.0200 +PMR C4D CHA SINGLE n 1.462 0.0200 1.462 0.0200 +PMR C3D CAD SINGLE n 1.467 0.0164 1.467 0.0164 +PMR CAD OAD DOUBLE n 1.223 0.0100 1.223 0.0100 +PMR CAD CBD SINGLE n 1.530 0.0200 1.530 0.0200 +PMR CBD CGD SINGLE n 1.519 0.0196 1.519 0.0196 +PMR CBD CHA SINGLE n 1.493 0.0200 1.493 0.0200 +PMR CGD O1D DOUBLE n 1.200 0.0109 1.200 0.0109 +PMR CGD O2D SINGLE n 1.331 0.0167 1.331 0.0167 +PMR O2D C2O SINGLE n 1.449 0.0100 1.449 0.0100 +PMR CHA C1A DOUBLE n 1.456 0.0115 1.456 0.0115 +PMR C1A NA SINGLE y 1.385 0.0100 1.385 0.0100 +PMR C1A C2A SINGLE y 1.396 0.0200 1.396 0.0200 +PMR NA C4A DOUBLE y 1.350 0.0200 1.350 0.0200 +PMR C4A C3A SINGLE y 1.361 0.0165 1.361 0.0165 +PMR C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +PMR C3A C2A DOUBLE y 1.398 0.0134 1.398 0.0134 +PMR C2A CAA SINGLE n 1.501 0.0100 1.501 0.0100 +PMR CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +PMR CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +PMR CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +PMR CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +PMR CBB HBB SINGLE n 1.085 0.0150 0.943 0.0100 +PMR CBB HBBA SINGLE n 1.085 0.0150 0.943 0.0100 +PMR CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +PMR CMB HMB SINGLE n 1.092 0.0100 0.971 0.0135 +PMR CMB HMBA SINGLE n 1.092 0.0100 0.971 0.0135 +PMR CMB HMBB SINGLE n 1.092 0.0100 0.971 0.0135 +PMR CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +PMR CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +PMR CMC HMC SINGLE n 1.092 0.0100 0.971 0.0135 +PMR CMC HMCA SINGLE n 1.092 0.0100 0.971 0.0135 +PMR CMC HMCB SINGLE n 1.092 0.0100 0.971 0.0135 +PMR CAC HAC SINGLE n 1.092 0.0100 0.985 0.0107 +PMR CAC HACA SINGLE n 1.092 0.0100 0.985 0.0107 +PMR CBC HBC SINGLE n 1.092 0.0100 0.975 0.0134 +PMR CBC HBCA SINGLE n 1.092 0.0100 0.975 0.0134 +PMR CBC HBCB SINGLE n 1.092 0.0100 0.975 0.0134 +PMR CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +PMR CMD HMD SINGLE n 1.092 0.0100 0.972 0.0113 +PMR CMD HMDA SINGLE n 1.092 0.0100 0.972 0.0113 +PMR CMD HMDB SINGLE n 1.092 0.0100 0.972 0.0113 +PMR CBD HBD SINGLE n 1.092 0.0100 0.986 0.0145 +PMR C2O H2O SINGLE n 1.092 0.0100 0.971 0.0163 +PMR C2O H2OA SINGLE n 1.092 0.0100 0.971 0.0163 +PMR C2O H2OB SINGLE n 1.092 0.0100 0.971 0.0163 +PMR CMA HMA SINGLE n 1.092 0.0100 0.971 0.0135 +PMR CMA HMAA SINGLE n 1.092 0.0100 0.971 0.0135 +PMR CMA HMAB SINGLE n 1.092 0.0100 0.971 0.0135 +PMR CAA HAA SINGLE n 1.092 0.0100 0.983 0.0149 +PMR CAA HAAA SINGLE n 1.092 0.0100 0.983 0.0149 +PMR CBA HBA SINGLE n 1.092 0.0100 0.985 0.0125 +PMR CBA HBAA SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -289,160 +371,160 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PMR O2A CGA O1A 123.000 3.000 -PMR O2A CGA CBA 118.500 3.000 -PMR O1A CGA CBA 118.500 3.000 -PMR CGA CBA HBA 109.470 3.000 -PMR CGA CBA HBAA 109.470 3.000 -PMR CGA CBA CAA 109.470 3.000 -PMR HBA CBA HBAA 107.900 3.000 -PMR HBA CBA CAA 109.470 3.000 -PMR HBAA CBA CAA 109.470 3.000 -PMR CBA CAA HAA 109.470 3.000 -PMR CBA CAA HAAA 109.470 3.000 -PMR CBA CAA C2A 109.470 3.000 -PMR HAA CAA HAAA 107.900 3.000 -PMR HAA CAA C2A 109.470 3.000 -PMR HAAA CAA C2A 109.470 3.000 -PMR CAA C2A C3A 126.000 3.000 -PMR CAA C2A C1A 126.000 3.000 -PMR C3A C2A C1A 108.000 3.000 -PMR C2A C3A CMA 126.000 3.000 -PMR C2A C3A C4A 108.000 3.000 -PMR CMA C3A C4A 126.000 3.000 -PMR C3A CMA HMAB 109.470 3.000 -PMR C3A CMA HMAA 109.470 3.000 -PMR C3A CMA HMA 109.470 3.000 -PMR HMAB CMA HMAA 109.470 3.000 -PMR HMAB CMA HMA 109.470 3.000 -PMR HMAA CMA HMA 109.470 3.000 -PMR C3A C4A CHB 117.000 3.000 -PMR C3A C4A NA 108.000 3.000 -PMR CHB C4A NA 108.000 3.000 -PMR C4A CHB HHB 120.000 3.000 -PMR C4A CHB C1B 120.000 3.000 -PMR HHB CHB C1B 120.000 3.000 -PMR C4A NA MG 109.500 3.000 -PMR C4A NA C1A 109.500 3.000 -PMR MG NA C1A 109.500 3.000 -PMR NA MG NB 90.000 3.000 -PMR NA MG NC 90.000 3.000 -PMR NA MG ND 90.000 3.000 -PMR NB MG NC 90.000 3.000 -PMR NB MG ND 90.000 3.000 -PMR NC MG ND 90.000 3.000 -PMR C2A C1A CHA 108.000 3.000 -PMR C2A C1A NA 108.000 3.000 -PMR CHA C1A NA 108.000 3.000 -PMR C1A CHA CBD 126.000 3.000 -PMR C1A CHA C4D 108.000 3.000 -PMR CBD CHA C4D 108.000 3.000 -PMR CHA CBD HBD 109.470 3.000 -PMR CHA CBD CGD 109.500 3.000 -PMR CHA CBD CAD 109.500 3.000 -PMR HBD CBD CGD 108.810 3.000 -PMR HBD CBD CAD 109.470 3.000 -PMR CGD CBD CAD 109.500 3.000 -PMR CBD CGD O2D 120.000 3.000 -PMR CBD CGD O1D 120.500 3.000 -PMR O2D CGD O1D 119.000 3.000 -PMR CGD O2D C2O 120.000 3.000 -PMR O2D C2O H2OB 109.470 3.000 -PMR O2D C2O H2OA 109.470 3.000 -PMR O2D C2O H2O 109.470 3.000 -PMR H2OB C2O H2OA 109.470 3.000 -PMR H2OB C2O H2O 109.470 3.000 -PMR H2OA C2O H2O 109.470 3.000 -PMR CBD CAD OAD 108.000 3.000 -PMR CBD CAD C3D 108.000 3.000 -PMR OAD CAD C3D 108.000 3.000 -PMR CAD C3D C2D 108.000 3.000 -PMR CAD C3D C4D 108.000 3.000 -PMR C2D C3D C4D 108.000 3.000 -PMR C3D C2D CMD 108.000 3.000 -PMR C3D C2D C1D 108.000 3.000 -PMR CMD C2D C1D 126.000 3.000 -PMR C2D CMD HMDB 109.470 3.000 -PMR C2D CMD HMDA 109.470 3.000 -PMR C2D CMD HMD 109.470 3.000 -PMR HMDB CMD HMDA 109.470 3.000 -PMR HMDB CMD HMD 109.470 3.000 -PMR HMDA CMD HMD 109.470 3.000 -PMR CHA C4D ND 108.000 3.000 -PMR CHA C4D C3D 108.000 3.000 -PMR ND C4D C3D 108.000 3.000 -PMR C4D ND C1D 109.500 3.000 -PMR C4D ND MG 109.500 3.000 -PMR C1D ND MG 109.500 3.000 -PMR ND C1D CHD 108.000 3.000 -PMR ND C1D C2D 108.000 3.000 -PMR CHD C1D C2D 117.000 3.000 -PMR C1D CHD HHD 120.000 3.000 -PMR C1D CHD C4C 120.000 3.000 -PMR HHD CHD C4C 120.000 3.000 -PMR CHD C4C NC 108.000 3.000 -PMR CHD C4C C3C 117.000 3.000 -PMR NC C4C C3C 108.000 3.000 -PMR C4C NC MG 109.500 3.000 -PMR C4C NC C1C 109.500 3.000 -PMR MG NC C1C 109.500 3.000 -PMR C4C C3C CAC 126.000 3.000 -PMR C4C C3C C2C 108.000 3.000 -PMR CAC C3C C2C 126.000 3.000 -PMR C3C CAC HAC 109.470 3.000 -PMR C3C CAC HACA 109.470 3.000 -PMR C3C CAC CBC 109.470 3.000 -PMR HAC CAC HACA 107.900 3.000 -PMR HAC CAC CBC 109.470 3.000 -PMR HACA CAC CBC 109.470 3.000 -PMR CAC CBC HBCB 109.470 3.000 -PMR CAC CBC HBCA 109.470 3.000 -PMR CAC CBC HBC 109.470 3.000 -PMR HBCB CBC HBCA 109.470 3.000 -PMR HBCB CBC HBC 109.470 3.000 -PMR HBCA CBC HBC 109.470 3.000 -PMR C3C C2C CMC 126.000 3.000 -PMR C3C C2C C1C 108.000 3.000 -PMR CMC C2C C1C 126.000 3.000 -PMR C2C CMC HMCB 109.470 3.000 -PMR C2C CMC HMCA 109.470 3.000 -PMR C2C CMC HMC 109.470 3.000 -PMR HMCB CMC HMCA 109.470 3.000 -PMR HMCB CMC HMC 109.470 3.000 -PMR HMCA CMC HMC 109.470 3.000 -PMR C2C C1C CHC 117.000 3.000 -PMR C2C C1C NC 108.000 3.000 -PMR CHC C1C NC 108.000 3.000 -PMR C1C CHC HHC 120.000 3.000 -PMR C1C CHC C4B 120.000 3.000 -PMR HHC CHC C4B 120.000 3.000 -PMR CHC C4B C3B 117.000 3.000 -PMR CHC C4B NB 108.000 3.000 -PMR C3B C4B NB 108.000 3.000 -PMR C4B C3B CAB 117.000 3.000 -PMR C4B C3B C2B 108.000 3.000 -PMR CAB C3B C2B 117.000 3.000 -PMR C3B CAB HAB 120.000 3.000 -PMR C3B CAB CBB 120.000 3.000 -PMR HAB CAB CBB 120.000 3.000 -PMR CAB CBB HBBA 120.000 3.000 -PMR CAB CBB HBB 120.000 3.000 -PMR HBBA CBB HBB 120.000 3.000 -PMR C4B NB C1B 109.500 3.000 -PMR C4B NB MG 109.500 3.000 -PMR C1B NB MG 109.500 3.000 -PMR NB C1B C2B 108.000 3.000 -PMR NB C1B CHB 108.000 3.000 -PMR C2B C1B CHB 117.000 3.000 -PMR C1B C2B CMB 126.000 3.000 -PMR C1B C2B C3B 108.000 3.000 -PMR CMB C2B C3B 126.000 3.000 -PMR C2B CMB HMBB 109.470 3.000 -PMR C2B CMB HMBA 109.470 3.000 -PMR C2B CMB HMB 109.470 3.000 -PMR HMBB CMB HMBA 109.470 3.000 -PMR HMBB CMB HMB 109.470 3.000 -PMR HMBA CMB HMB 109.470 3.000 +PMR MG NB C1B 127.1020 5.0 +PMR MG NB C4B 127.1020 5.0 +PMR MG NC C1C 127.3755 5.0 +PMR MG NC C4C 127.3755 5.0 +PMR MG ND C1D 127.2065 5.0 +PMR MG ND C4D 127.2065 5.0 +PMR MG NA C1A 126.7500 5.0 +PMR MG NA C4A 126.7500 5.0 +PMR CAB CBB HBB 119.970 1.50 +PMR CAB CBB HBBA 119.970 1.50 +PMR HBB CBB HBBA 120.061 1.50 +PMR CBB CAB C3B 127.109 3.00 +PMR CBB CAB HAB 116.872 2.59 +PMR C3B CAB HAB 116.019 1.61 +PMR CAB C3B C2B 125.770 3.00 +PMR CAB C3B C4B 126.798 3.00 +PMR C2B C3B C4B 107.432 3.00 +PMR C3B C2B CMB 125.036 3.00 +PMR C3B C2B C1B 108.186 3.00 +PMR CMB C2B C1B 126.778 1.50 +PMR C2B CMB HMB 109.572 1.50 +PMR C2B CMB HMBA 109.572 1.50 +PMR C2B CMB HMBB 109.572 1.50 +PMR HMB CMB HMBA 109.322 1.87 +PMR HMB CMB HMBB 109.322 1.87 +PMR HMBA CMB HMBB 109.322 1.87 +PMR C2B C1B CHB 128.232 3.00 +PMR C2B C1B NB 109.291 1.50 +PMR CHB C1B NB 122.477 3.00 +PMR C1B CHB C4A 124.237 3.00 +PMR C1B CHB HHB 117.882 3.00 +PMR C4A CHB HHB 117.882 3.00 +PMR C1B NB C4B 105.796 3.00 +PMR C3B C4B NB 109.294 2.29 +PMR C3B C4B CHC 128.949 3.00 +PMR NB C4B CHC 121.757 3.00 +PMR C4B CHC C1C 124.237 3.00 +PMR C4B CHC HHC 117.882 3.00 +PMR C1C CHC HHC 117.882 3.00 +PMR CHC C1C NC 122.751 3.00 +PMR CHC C1C C2C 128.506 3.00 +PMR NC C1C C2C 108.743 1.50 +PMR C1C NC C4C 105.249 3.00 +PMR C1C C2C CMC 126.624 1.50 +PMR C1C C2C C3C 108.632 3.00 +PMR CMC C2C C3C 124.744 3.00 +PMR C2C CMC HMC 109.572 1.50 +PMR C2C CMC HMCA 109.572 1.50 +PMR C2C CMC HMCB 109.572 1.50 +PMR HMC CMC HMCA 109.322 1.87 +PMR HMC CMC HMCB 109.322 1.87 +PMR HMCA CMC HMCB 109.322 1.87 +PMR C2C C3C CAC 125.891 1.50 +PMR C2C C3C C4C 108.632 3.00 +PMR CAC C3C C4C 125.476 3.00 +PMR C3C CAC CBC 112.705 1.50 +PMR C3C CAC HAC 109.068 1.50 +PMR C3C CAC HACA 109.068 1.50 +PMR CBC CAC HAC 108.996 1.50 +PMR CBC CAC HACA 108.996 1.50 +PMR HAC CAC HACA 107.849 1.50 +PMR CAC CBC HBC 109.532 1.50 +PMR CAC CBC HBCA 109.532 1.50 +PMR CAC CBC HBCB 109.532 1.50 +PMR HBC CBC HBCA 109.323 2.47 +PMR HBC CBC HBCB 109.323 2.47 +PMR HBCA CBC HBCB 109.323 2.47 +PMR NC C4C C3C 108.743 1.50 +PMR NC C4C CHD 122.751 3.00 +PMR C3C C4C CHD 128.506 3.00 +PMR C4C CHD C1D 124.237 3.00 +PMR C4C CHD HHD 117.882 3.00 +PMR C1D CHD HHD 117.882 3.00 +PMR CHD C1D C2D 128.239 3.00 +PMR CHD C1D ND 122.485 3.00 +PMR C2D C1D ND 109.276 1.50 +PMR C1D C2D CMD 126.185 3.00 +PMR C1D C2D C3D 107.874 3.00 +PMR CMD C2D C3D 125.941 2.54 +PMR C2D CMD HMD 109.553 1.50 +PMR C2D CMD HMDA 109.553 1.50 +PMR C2D CMD HMDB 109.553 1.50 +PMR HMD CMD HMDA 109.464 1.50 +PMR HMD CMD HMDB 109.464 1.50 +PMR HMDA CMD HMDB 109.464 1.50 +PMR C1D ND C4D 105.587 1.50 +PMR ND C4D C3D 108.910 3.00 +PMR ND C4D CHA 138.251 3.00 +PMR C3D C4D CHA 112.839 3.00 +PMR C2D C3D C4D 108.353 3.00 +PMR C2D C3D CAD 143.145 2.44 +PMR C4D C3D CAD 108.502 3.00 +PMR C3D CAD OAD 130.496 1.50 +PMR C3D CAD CBD 106.575 1.50 +PMR OAD CAD CBD 122.928 1.50 +PMR CAD CBD CGD 108.936 3.00 +PMR CAD CBD CHA 104.366 1.50 +PMR CAD CBD HBD 112.478 3.00 +PMR CGD CBD CHA 112.645 1.50 +PMR CGD CBD HBD 108.862 1.97 +PMR CHA CBD HBD 109.295 1.50 +PMR CBD CGD O1D 124.240 1.50 +PMR CBD CGD O2D 111.943 1.50 +PMR O1D CGD O2D 123.817 1.75 +PMR CGD O2D C2O 116.110 1.50 +PMR O2D C2O H2O 109.385 1.50 +PMR O2D C2O H2OA 109.385 1.50 +PMR O2D C2O H2OB 109.385 1.50 +PMR H2O C2O H2OA 109.526 2.98 +PMR H2O C2O H2OB 109.526 2.98 +PMR H2OA C2O H2OB 109.526 2.98 +PMR C4D CHA CBD 108.933 1.50 +PMR C4D CHA C1A 127.812 3.00 +PMR CBD CHA C1A 123.255 3.00 +PMR CHA C1A NA 124.109 3.00 +PMR CHA C1A C2A 127.088 3.00 +PMR NA C1A C2A 108.803 1.50 +PMR C1A NA C4A 106.500 1.50 +PMR CHB C4A NA 122.493 3.00 +PMR CHB C4A C3A 128.248 3.00 +PMR NA C4A C3A 109.259 1.50 +PMR C4A C3A CMA 127.805 1.50 +PMR C4A C3A C2A 107.569 3.00 +PMR CMA C3A C2A 124.626 2.45 +PMR C3A CMA HMA 109.572 1.50 +PMR C3A CMA HMAA 109.572 1.50 +PMR C3A CMA HMAB 109.572 1.50 +PMR HMA CMA HMAA 109.322 1.87 +PMR HMA CMA HMAB 109.322 1.87 +PMR HMAA CMA HMAB 109.322 1.87 +PMR C1A C2A C3A 107.869 3.00 +PMR C1A C2A CAA 125.388 3.00 +PMR C3A C2A CAA 126.743 3.00 +PMR C2A CAA CBA 114.394 2.00 +PMR C2A CAA HAA 109.035 1.50 +PMR C2A CAA HAAA 109.035 1.50 +PMR CBA CAA HAA 108.631 1.50 +PMR CBA CAA HAAA 108.631 1.50 +PMR HAA CAA HAAA 107.419 2.31 +PMR CAA CBA CGA 114.716 3.00 +PMR CAA CBA HBA 108.790 1.50 +PMR CAA CBA HBAA 108.790 1.50 +PMR CGA CBA HBA 108.586 1.50 +PMR CGA CBA HBAA 108.586 1.50 +PMR HBA CBA HBAA 107.505 1.50 +PMR CBA CGA O1A 117.968 3.00 +PMR CBA CGA O2A 117.968 3.00 +PMR O1A CGA O2A 124.063 1.82 +PMR NC MG ND 87.68 4.56 +PMR NC MG NB 87.68 4.56 +PMR NC MG NA 156.75 5.59 +PMR ND MG NB 156.75 5.59 +PMR ND MG NA 87.68 4.56 +PMR NB MG NA 87.68 4.56 loop_ _chem_comp_tor.comp_id @@ -454,55 +536,51 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PMR var_1 O2A CGA CBA CAA 179.980 20.000 3 -PMR var_2 CGA CBA CAA C2A 179.999 20.000 3 -PMR var_3 CBA CAA C2A C1A -84.976 20.000 2 -PMR CONST_1 CAA C2A C3A C4A 180.000 0.000 0 -PMR var_4 C2A C3A CMA HMA 179.974 20.000 1 -PMR CONST_2 C2A C3A C4A NA 0.000 0.000 0 -PMR var_5 C3A C4A CHB C1B 175.862 20.000 1 -PMR CONST_3 C3A C4A NA MG 0.000 0.000 0 -PMR var_6 C4A NA MG NB 7.845 20.000 1 -PMR var_7 NA MG NB C4B -147.989 20.000 1 -PMR var_8 NA MG NC C4C -113.516 20.000 1 -PMR var_9 NA MG ND C4D -6.312 20.000 1 -PMR CONST_4 CAA C2A C1A CHA 0.000 0.000 0 -PMR CONST_5 C2A C1A NA C4A 37.293 0.000 0 -PMR CONST_6 C2A C1A CHA C4D 180.000 0.000 0 -PMR CONST_7 C1A CHA CBD CAD 178.590 0.000 0 -PMR var_10 CHA CBD CGD O1D -1.138 20.000 3 -PMR var_11 CBD CGD O2D C2O -179.959 20.000 1 -PMR var_12 CGD O2D C2O H2O -59.167 20.000 1 -PMR CONST_8 CHA CBD CAD C3D -6.504 0.000 0 -PMR CONST_9 CBD CAD C3D C2D -159.334 0.000 0 -PMR CONST_10 CAD C3D C2D CMD -15.305 0.000 0 -PMR var_13 C3D C2D CMD HMD -89.954 20.000 1 -PMR CONST_11 C1A CHA C4D ND -3.529 0.000 0 -PMR CONST_12 CHA C4D C3D CAD -18.260 0.000 0 -PMR CONST_13 CHA C4D ND C1D -142.147 0.000 0 -PMR CONST_14 C4D ND C1D CHD 145.721 0.000 0 -PMR CONST_15 ND C1D C2D C3D 0.000 0.000 0 -PMR var_14 ND C1D CHD C4C -4.602 20.000 1 -PMR var_15 C1D CHD C4C C3C -177.011 20.000 1 -PMR var_16 CHD C4C NC MG -16.307 20.000 1 -PMR CONST_16 CHD C4C C3C C2C 180.000 0.000 0 -PMR var_17 C4C C3C CAC CBC -84.930 20.000 2 -PMR var_18 C3C CAC CBC HBC 60.025 20.000 3 -PMR CONST_17 C4C C3C C2C C1C 0.000 0.000 0 -PMR var_19 C3C C2C CMC HMC -90.003 20.000 1 -PMR CONST_18 C3C C2C C1C CHC 180.000 0.000 0 -PMR CONST_19 C2C C1C NC C4C 38.756 0.000 0 -PMR var_20 C2C C1C CHC C4B -175.499 20.000 1 -PMR var_21 C1C CHC C4B NB -14.123 20.000 1 -PMR CONST_20 CHC C4B C3B CAB 0.000 0.000 0 -PMR CONST_21 C4B C3B C2B C1B 0.000 0.000 0 -PMR var_22 C4B C3B CAB CBB 0.026 20.000 1 -PMR CONST_22 C3B CAB CBB HBB -0.002 0.000 0 -PMR CONST_23 CHC C4B NB C1B -135.484 0.000 0 -PMR CONST_24 C4B NB C1B C2B -31.715 0.000 0 -PMR var_23 NB C1B CHB C4A 8.842 20.000 1 -PMR CONST_25 NB C1B C2B CMB 180.000 0.000 0 -PMR var_24 C1B C2B CMB HMB 179.962 20.000 1 +PMR sp2_sp2_1 C3B CAB CBB HBB 180.000 5.0 2 +PMR const_0 CHC C1C NC C4C 180.000 0.0 1 +PMR const_1 CHC C1C C2C CMC 0.000 0.0 1 +PMR const_2 CHD C4C NC C1C 180.000 0.0 1 +PMR sp2_sp3_1 C1C C2C CMC HMC 150.000 20.0 6 +PMR const_3 CMC C2C C3C CAC 0.000 0.0 1 +PMR sp2_sp3_2 C2C C3C CAC CBC -90.000 20.0 6 +PMR const_4 CAC C3C C4C CHD 0.000 0.0 1 +PMR sp3_sp3_1 C3C CAC CBC HBC 180.000 10.0 3 +PMR sp2_sp2_2 NC C4C CHD C1D 0.000 5.0 2 +PMR sp2_sp2_3 C2D C1D CHD C4C 180.000 5.0 2 +PMR const_5 CHD C1D C2D CMD 0.000 0.0 1 +PMR const_6 CHD C1D ND C4D 180.000 0.0 1 +PMR sp2_sp2_4 C2B C3B CAB CBB 180.000 5.0 2 +PMR sp2_sp3_3 C1D C2D CMD HMD 150.000 20.0 6 +PMR const_7 CMD C2D C3D C4D 180.000 0.0 1 +PMR const_8 C3D C4D ND C1D 0.000 0.0 1 +PMR const_9 C2D C3D C4D ND 0.000 0.0 1 +PMR sp2_sp2_5 ND C4D CHA CBD 180.000 5.0 1 +PMR sp2_sp2_6 C2D C3D CAD OAD 0.000 5.0 1 +PMR sp2_sp3_4 OAD CAD CBD CGD -60.000 20.0 6 +PMR sp2_sp3_5 O1D CGD CBD CAD 0.000 20.0 6 +PMR sp2_sp3_6 C4D CHA CBD CGD 120.000 20.0 6 +PMR sp2_sp2_7 O1D CGD O2D C2O 0.000 5.0 2 +PMR const_10 CMB C2B C3B CAB 0.000 0.0 1 +PMR const_11 CAB C3B C4B CHC 0.000 0.0 1 +PMR sp2_sp3_7 H2O C2O O2D CGD -60.000 20.0 3 +PMR sp2_sp2_8 NA C1A CHA C4D 180.000 5.0 2 +PMR const_12 CHA C1A NA C4A 180.000 0.0 1 +PMR const_13 CHA C1A C2A CAA 0.000 0.0 1 +PMR const_14 CHB C4A NA C1A 180.000 0.0 1 +PMR const_15 CMA C3A C4A CHB 0.000 0.0 1 +PMR sp2_sp3_8 C4A C3A CMA HMA 150.000 20.0 6 +PMR const_16 CAA C2A C3A CMA 0.000 0.0 1 +PMR sp2_sp3_9 C1A C2A CAA CBA -90.000 20.0 6 +PMR sp3_sp3_2 C2A CAA CBA CGA 180.000 10.0 3 +PMR sp2_sp3_10 C3B C2B CMB HMB 150.000 20.0 6 +PMR const_17 CHB C1B C2B CMB 0.000 0.0 1 +PMR sp2_sp3_11 O1A CGA CBA CAA 120.000 20.0 6 +PMR sp2_sp2_9 C2B C1B CHB C4A 180.000 5.0 2 +PMR const_18 CHB C1B NB C4B 180.000 0.0 1 +PMR sp2_sp2_10 NA C4A CHB C1B 0.000 5.0 2 +PMR const_19 CHC C4B NB C1B 180.000 0.0 1 +PMR sp2_sp2_11 C3B C4B CHC C1C 180.000 5.0 2 +PMR sp2_sp2_12 NC C1C CHC C4B 0.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -512,82 +590,140 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -PMR chir_04 CBD CAD CGD CHA positiv +PMR chir_1 CBD CGD CAD CHA negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -PMR plan-1 CBB 0.020 -PMR plan-1 CAB 0.020 -PMR plan-1 HBB 0.020 -PMR plan-1 HBBA 0.020 -PMR plan-1 C3B 0.020 -PMR plan-1 HAB 0.020 -PMR plan-2 C3B 0.020 -PMR plan-2 CAB 0.020 -PMR plan-2 C2B 0.020 -PMR plan-2 C4B 0.020 -PMR plan-2 C1B 0.020 -PMR plan-2 NB 0.020 -PMR plan-2 CMB 0.020 -PMR plan-2 CHB 0.020 -PMR plan-2 CHC 0.020 -PMR plan-2 HAB 0.020 -PMR plan-2 HHB 0.020 -PMR plan-2 HHC 0.020 -PMR plan-3 CHB 0.020 -PMR plan-3 C1B 0.020 -PMR plan-3 C4A 0.020 -PMR plan-3 HHB 0.020 -PMR plan-4 CHC 0.020 -PMR plan-4 C4B 0.020 -PMR plan-4 C1C 0.020 -PMR plan-4 HHC 0.020 -PMR plan-5 C1C 0.020 -PMR plan-5 CHC 0.020 -PMR plan-5 NC 0.020 -PMR plan-5 C2C 0.020 -PMR plan-5 C3C 0.020 -PMR plan-5 C4C 0.020 -PMR plan-5 CMC 0.020 -PMR plan-5 CAC 0.020 -PMR plan-5 CHD 0.020 -PMR plan-5 HHC 0.020 -PMR plan-5 HHD 0.020 -PMR plan-6 CHD 0.020 -PMR plan-6 C4C 0.020 -PMR plan-6 C1D 0.020 -PMR plan-6 HHD 0.020 -PMR plan-7 C1D 0.020 -PMR plan-7 CHD 0.020 -PMR plan-7 C2D 0.020 -PMR plan-7 ND 0.020 -PMR plan-7 CMD 0.020 -PMR plan-7 C3D 0.020 -PMR plan-7 C4D 0.020 -PMR plan-7 CAD 0.020 -PMR plan-7 OAD 0.020 -PMR plan-7 CBD 0.020 -PMR plan-7 CHA 0.020 -PMR plan-7 C1A 0.020 -PMR plan-7 HHD 0.020 -PMR plan-8 CGD 0.020 -PMR plan-8 CBD 0.020 -PMR plan-8 O1D 0.020 -PMR plan-8 O2D 0.020 -PMR plan-9 C1A 0.020 -PMR plan-9 CHA 0.020 -PMR plan-9 NA 0.020 -PMR plan-9 C2A 0.020 -PMR plan-9 C4A 0.020 -PMR plan-9 C3A 0.020 -PMR plan-9 CHB 0.020 -PMR plan-9 CMA 0.020 -PMR plan-9 CAA 0.020 -PMR plan-9 HHB 0.020 -PMR plan-10 CGA 0.020 -PMR plan-10 CBA 0.020 -PMR plan-10 O1A 0.020 -PMR plan-10 O2A 0.020 +PMR plan-14 MG 0.060 +PMR plan-14 NB 0.060 +PMR plan-14 C1B 0.060 +PMR plan-14 C4B 0.060 +PMR plan-15 MG 0.060 +PMR plan-15 NC 0.060 +PMR plan-15 C1C 0.060 +PMR plan-15 C4C 0.060 +PMR plan-16 MG 0.060 +PMR plan-16 ND 0.060 +PMR plan-16 C1D 0.060 +PMR plan-16 C4D 0.060 +PMR plan-17 MG 0.060 +PMR plan-17 NA 0.060 +PMR plan-17 C1A 0.060 +PMR plan-17 C4A 0.060 +PMR plan-1 C1C 0.020 +PMR plan-1 C2C 0.020 +PMR plan-1 C3C 0.020 +PMR plan-1 C4C 0.020 +PMR plan-1 CAC 0.020 +PMR plan-1 CHC 0.020 +PMR plan-1 CHD 0.020 +PMR plan-1 CMC 0.020 +PMR plan-1 NC 0.020 +PMR plan-2 C1D 0.020 +PMR plan-2 C2D 0.020 +PMR plan-2 C3D 0.020 +PMR plan-2 C4D 0.020 +PMR plan-2 CAD 0.020 +PMR plan-2 CHA 0.020 +PMR plan-2 CHD 0.020 +PMR plan-2 CMD 0.020 +PMR plan-2 ND 0.020 +PMR plan-3 C1B 0.020 +PMR plan-3 C2B 0.020 +PMR plan-3 C3B 0.020 +PMR plan-3 C4B 0.020 +PMR plan-3 CAB 0.020 +PMR plan-3 CHB 0.020 +PMR plan-3 CHC 0.020 +PMR plan-3 CMB 0.020 +PMR plan-3 NB 0.020 +PMR plan-4 C1A 0.020 +PMR plan-4 C2A 0.020 +PMR plan-4 C3A 0.020 +PMR plan-4 C4A 0.020 +PMR plan-4 CAA 0.020 +PMR plan-4 CHA 0.020 +PMR plan-4 CHB 0.020 +PMR plan-4 CMA 0.020 +PMR plan-4 NA 0.020 +PMR plan-5 CAB 0.020 +PMR plan-5 CBB 0.020 +PMR plan-5 HBB 0.020 +PMR plan-5 HBBA 0.020 +PMR plan-6 C3B 0.020 +PMR plan-6 CAB 0.020 +PMR plan-6 CBB 0.020 +PMR plan-6 HAB 0.020 +PMR plan-7 C1B 0.020 +PMR plan-7 C4A 0.020 +PMR plan-7 CHB 0.020 +PMR plan-7 HHB 0.020 +PMR plan-8 C1C 0.020 +PMR plan-8 C4B 0.020 +PMR plan-8 CHC 0.020 +PMR plan-8 HHC 0.020 +PMR plan-9 C1D 0.020 +PMR plan-9 C4C 0.020 +PMR plan-9 CHD 0.020 +PMR plan-9 HHD 0.020 +PMR plan-10 C3D 0.020 +PMR plan-10 CAD 0.020 +PMR plan-10 CBD 0.020 +PMR plan-10 OAD 0.020 +PMR plan-11 CBD 0.020 +PMR plan-11 CGD 0.020 +PMR plan-11 O1D 0.020 +PMR plan-11 O2D 0.020 +PMR plan-12 C1A 0.020 +PMR plan-12 C4D 0.020 +PMR plan-12 CBD 0.020 +PMR plan-12 CHA 0.020 +PMR plan-13 CBA 0.020 +PMR plan-13 CGA 0.020 +PMR plan-13 O1A 0.020 +PMR plan-13 O2A 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PMR ring-1 C1C YES +PMR ring-1 NC YES +PMR ring-1 C2C YES +PMR ring-1 C3C YES +PMR ring-1 C4C YES +PMR ring-2 C1D YES +PMR ring-2 C2D YES +PMR ring-2 ND YES +PMR ring-2 C4D YES +PMR ring-2 C3D YES +PMR ring-3 C4D NO +PMR ring-3 C3D NO +PMR ring-3 CAD NO +PMR ring-3 CBD NO +PMR ring-3 CHA NO +PMR ring-4 C3B YES +PMR ring-4 C2B YES +PMR ring-4 C1B YES +PMR ring-4 NB YES +PMR ring-4 C4B YES +PMR ring-5 C1A YES +PMR ring-5 NA YES +PMR ring-5 C4A YES +PMR ring-5 C3A YES +PMR ring-5 C2A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PMR acedrg 311 'dictionary generator' +PMR 'acedrg_database' 12 'data source' +PMR rdkit 2019.09.1 'Chemoinformatics tool' +PMR servalcat 0.4.93 'optimization tool' +PMR metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/PNI.cif b/p/PNI.cif index 96bcbbf20..3baa05d4b 100644 --- a/p/PNI.cif +++ b/p/PNI.cif @@ -7,107 +7,108 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PNI PNI 'TETRA[N-METHYL-PYRIDYL] PORPHYRIN-NI' NON-POLYMER 89 53 . +PNI PNI "TETRA[N-METHYL-PYRIDYL] PORPHYRIN-NICKEL" NON-POLYMER 88 52 . data_comp_PNI loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PNI CMD C CH3 0.000 5.750 -1.352 6.364 -PNI HMD1 H H 0.000 5.717 -0.561 7.067 -PNI HMD2 H H 0.000 5.178 -2.168 6.724 -PNI HMD3 H H 0.000 6.754 -1.659 6.224 -PNI NPD N NR6 0.000 5.197 -0.894 5.087 -PNI C8D C CR16 0.000 5.145 -1.771 4.033 -PNI H8D H H 0.000 5.718 -2.689 4.070 -PNI C7D C CR16 0.000 4.388 -1.500 2.953 -PNI H7D H H 0.000 4.340 -2.190 2.120 -PNI C9D C CR16 0.000 4.748 0.396 4.981 -PNI H9D H H 0.000 5.015 1.121 5.740 -PNI C0D C CR16 0.000 3.977 0.772 3.941 -PNI H0D H H 0.000 3.625 1.792 3.849 -PNI C6D C CR6 0.000 3.628 -0.241 2.935 -PNI C5D C C 0.000 2.615 -0.015 1.993 -PNI C1A C CR5 0.000 2.759 -0.827 0.763 -PNI C4D C CR5 0.000 1.589 1.011 2.434 -PNI ND N NT 0.000 0.350 0.997 1.861 -PNI NI NI NI 0.000 0.029 0.196 -0.022 -PNI C3D C CR15 0.000 1.337 1.771 3.537 -PNI H3D H H 0.000 2.085 2.241 4.163 -PNI C2D C CR15 0.000 -0.073 1.845 3.730 -PNI H2D H H 0.000 -0.572 2.425 4.496 -PNI C1D C CR5 0.000 -0.694 1.067 2.794 -PNI C5C C C 0.000 -1.942 0.316 2.608 -PNI C6C C CR6 0.000 -2.856 0.487 3.657 -PNI C0C C CR16 0.000 -4.288 0.211 3.476 -PNI H0C H H 0.000 -4.710 0.083 2.487 -PNI C9C C CR16 0.000 -5.062 0.122 4.577 -PNI H9C H H 0.000 -6.120 -0.086 4.474 -PNI NPC N NR6 0.000 -4.522 0.292 5.826 -PNI CMC C CH3 0.000 -5.298 -0.123 6.998 -PNI HMC3 H H 0.000 -4.761 -0.862 7.534 -PNI HMC2 H H 0.000 -5.467 0.714 7.624 -PNI HMC1 H H 0.000 -6.227 -0.522 6.683 -PNI C8C C CR16 0.000 -3.279 0.839 6.012 -PNI H8C H H 0.000 -2.985 1.180 6.997 -PNI C7C C CR16 0.000 -2.420 0.956 4.981 -PNI H7C H H 0.000 -1.435 1.384 5.123 -PNI C4C C CR5 0.000 -2.436 -0.584 1.540 -PNI NC N NT 0.000 -1.875 -0.577 0.279 -PNI C3C C CR15 0.000 -3.575 -1.285 1.271 -PNI H3C H H 0.000 -4.224 -1.738 2.010 -PNI C2C C CR15 0.000 -3.772 -1.324 -0.139 -PNI H2C H H 0.000 -4.570 -1.852 -0.646 -PNI C1C C CR5 0.000 -2.795 -0.589 -0.752 -PNI C5B C C 0.000 -2.569 0.129 -2.013 -PNI C6B C CR6 0.000 -3.586 -0.066 -2.958 -PNI C0B C CR16 0.000 -3.358 0.183 -4.389 -PNI H0B H H 0.000 -2.485 0.727 -4.727 -PNI C9B C CR16 0.000 -4.267 -0.285 -5.268 -PNI H9B H H 0.000 -4.122 -0.120 -6.329 -PNI NPB N NR6 0.000 -5.373 -0.967 -4.832 -PNI CMB C CH3 0.000 -6.162 -1.734 -5.800 -PNI HMB3 H H 0.000 -6.175 -2.754 -5.516 -PNI HMB2 H H 0.000 -7.153 -1.362 -5.822 -PNI HMB1 H H 0.000 -5.729 -1.641 -6.762 -PNI C8B C CR16 0.000 -5.764 -0.954 -3.518 -PNI H8B H H 0.000 -6.757 -1.293 -3.250 -PNI C7B C CR16 0.000 -4.924 -0.524 -2.557 -PNI H7B H H 0.000 -5.226 -0.516 -1.517 -PNI C4B C CR5 0.000 -1.483 1.021 -2.490 -PNI NB N NT 0.000 -0.229 0.987 -1.917 -PNI C3B C CR15 0.000 -1.201 1.662 -3.662 -PNI H3B H H 0.000 -1.926 2.132 -4.315 -PNI C2B C CR15 0.000 0.204 1.610 -3.884 -PNI H2B H H 0.000 0.723 2.026 -4.739 -PNI C1B C CR5 0.000 0.791 0.949 -2.841 -PNI C5A C C 0.000 1.976 0.084 -2.658 -PNI C4A C CR5 0.000 2.468 -0.737 -1.543 -PNI C3A C CR15 0.000 3.527 -1.548 -1.250 -PNI H3A H H 0.000 4.115 -2.097 -1.975 -PNI C2A C CR15 0.000 3.738 -1.559 0.157 -PNI H2A H H 0.000 4.547 -2.068 0.666 -PNI NA N NT 0.000 1.884 -0.706 -0.288 -PNI C6A C CR6 0.000 2.811 0.045 -3.783 -PNI C0A C CR16 0.000 4.219 -0.364 -3.676 -PNI H0A H H 0.000 4.592 -0.844 -2.780 -PNI C9A C CR16 0.000 5.033 -0.126 -4.724 -PNI H9A H H 0.000 6.072 -0.428 -4.676 -PNI NPA N NR6 0.000 4.556 0.495 -5.850 -PNI CMA C CH3 0.000 5.510 1.039 -6.820 -PNI HMA3 H H 0.000 5.369 0.567 -7.757 -PNI HMA2 H H 0.000 5.353 2.081 -6.923 -PNI HMA1 H H 0.000 6.498 0.862 -6.481 -PNI C8A C CR16 0.000 3.213 0.619 -6.098 -PNI H8A H H 0.000 2.873 0.886 -7.091 -PNI C7A C CR16 0.000 2.313 0.411 -5.117 -PNI H7A H H 0.000 1.251 0.511 -5.306 +PNI NI NI NI NI 4.00 2.646 0.818 74.753 +PNI NA NA N NRD5 -1 1.322 2.304 74.950 +PNI C1A C1A C CR5 0 1.497 3.439 75.718 +PNI C2A C2A C CR15 0 0.532 4.359 75.355 +PNI C3A C3A C CR15 0 -0.285 3.795 74.471 +PNI C4A C4A C CR5 0 0.160 2.503 74.216 +PNI C5A C5A C C 0 -0.418 1.554 73.303 +PNI C6A C6A C CR6 0 -1.667 1.873 72.518 +PNI C7A C7A C CR16 0 -2.816 2.396 73.124 +PNI C8A C8A C CR16 0 -3.920 2.714 72.375 +PNI NPA NPA N NR6 0 -3.914 2.562 71.026 +PNI C9A C9A C CR16 0 -2.795 2.113 70.403 +PNI C0A C0A C CR16 0 -1.671 1.792 71.121 +PNI CMA CMA C CH3 0 -5.138 2.896 70.230 +PNI NB NB N NRD5 -1 1.271 -0.257 73.770 +PNI C1B C1B C CR5 0 0.092 0.213 73.210 +PNI C2B C2B C CR15 0 -0.560 -0.866 72.622 +PNI C3B C3B C CR15 0 0.199 -1.948 72.758 +PNI C4B C4B C CR5 0 1.318 -1.617 73.509 +PNI C5B C5B C C 0 2.392 -2.518 73.815 +PNI C6B C6B C CR6 0 2.147 -4.008 73.765 +PNI C7B C7B C CR16 0 1.030 -4.590 74.377 +PNI C8B C8B C CR16 0 0.808 -5.941 74.289 +PNI NPB NPB N NR6 0 1.637 -6.738 73.568 +PNI C9B C9B C CR16 0 2.681 -6.190 72.894 +PNI C0B C0B C CR16 0 2.927 -4.843 72.956 +PNI CMB CMB C CH3 0 1.394 -8.214 73.509 +PNI NC NC N NRD5 -1 3.950 -0.690 74.533 +PNI C1C C1C C CR5 0 3.665 -2.020 74.257 +PNI C2C C2C C CR15 0 4.816 -2.761 74.504 +PNI C3C C3C C CR15 0 5.777 -1.931 74.895 +PNI C4C C4C C CR5 0 5.291 -0.637 74.853 +PNI C5C C5C C C 0 6.049 0.489 75.289 +PNI C6C C6C C CR6 0 7.542 0.472 75.065 +PNI C7C C7C C CR16 0 8.091 0.102 73.831 +PNI C8C C8C C CR16 0 9.449 0.100 73.642 +PNI NPC NPC N NR6 0 10.293 0.408 74.662 +PNI C9C C9C C CR16 0 9.794 0.629 75.904 +PNI C0C C0C C CR16 0 8.442 0.627 76.126 +PNI CMC CMC C CH3 0 11.770 0.463 74.429 +PNI ND ND N NRD5 -1 4.037 1.914 75.758 +PNI C1D C1D C CR5 0 5.396 1.641 75.837 +PNI C2D C2D C CR15 0 5.987 2.647 76.581 +PNI C3D C3D C CR15 0 5.057 3.523 76.938 +PNI C4D C4D C CR5 0 3.828 3.092 76.467 +PNI C5D C5D C C 0 2.569 3.770 76.596 +PNI C6D C6D C CR6 0 2.244 4.669 77.766 +PNI C7D C7D C CR16 0 3.057 5.752 78.120 +PNI C8D C8D C CR16 0 2.783 6.505 79.232 +PNI C9D C9D C CR16 0 0.890 5.194 79.691 +PNI C0D C0D C CR16 0 1.154 4.399 78.604 +PNI CMD CMD C CH3 0 1.404 7.086 81.202 +PNI NPD NPD N NR6 0 1.699 6.239 80.003 +PNI H2A H2A H H 0 0.443 5.228 75.710 +PNI H3A H3A H H 0 -1.044 4.204 74.094 +PNI H7A H7A H H 0 -2.839 2.520 74.057 +PNI H8A H8A H H 0 -4.696 3.044 72.808 +PNI H9A H9A H H 0 -2.787 2.017 69.460 +PNI H0A H0A H H 0 -0.895 1.515 70.666 +PNI HMA1 HMA1 H H 0 -4.889 3.120 69.317 +PNI HMA2 HMA2 H H 0 -5.594 3.655 70.631 +PNI HMA3 HMA3 H H 0 -5.735 2.130 70.221 +PNI H2B H2B H H 0 -1.387 -0.837 72.173 +PNI H3B H3B H H 0 -0.012 -2.806 72.433 +PNI H7B H7B H H 0 0.424 -4.051 74.855 +PNI H8B H8B H H 0 0.064 -6.320 74.738 +PNI H9B H9B H H 0 3.249 -6.743 72.374 +PNI H0B H0B H H 0 3.629 -4.477 72.446 +PNI HMB1 HMB1 H H 0 1.769 -8.579 72.689 +PNI HMB2 HMB2 H H 0 0.438 -8.391 73.528 +PNI HMB3 HMB3 H H 0 1.815 -8.641 74.272 +PNI H2C H2C H H 0 4.908 -3.693 74.414 +PNI H3C H3C H H 0 6.659 -2.177 75.118 +PNI H7C H7C H H 0 7.525 -0.143 73.119 +PNI H8C H8C H H 0 9.801 -0.121 72.790 +PNI H9C H9C H H 0 10.385 0.786 76.628 +PNI H0C H0C H H 0 8.118 0.712 77.006 +PNI HMC1 HMC1 H H 0 12.161 1.173 74.967 +PNI HMC2 HMC2 H H 0 11.952 0.639 73.490 +PNI HMC3 HMC3 H H 0 12.168 -0.386 74.680 +PNI H2D H2D H H 0 6.899 2.712 76.795 +PNI H3D H3D H H 0 5.215 4.298 77.442 +PNI H7D H7D H H 0 3.771 6.004 77.563 +PNI H8D H8D H H 0 3.363 7.218 79.465 +PNI H9D H9D H H 0 0.131 5.011 80.228 +PNI H0D H0D H H 0 0.597 3.661 78.427 +PNI HMD1 HMD1 H H 0 0.442 7.165 81.319 +PNI HMD2 HMD2 H H 0 1.784 7.974 81.083 +PNI HMD3 HMD3 H H 0 1.791 6.674 81.991 loop_ _chem_comp_tree.comp_id @@ -115,217 +116,311 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -PNI CMD n/a NPD START -PNI HMD1 CMD . . -PNI HMD2 CMD . . -PNI HMD3 CMD . . -PNI NPD CMD C9D . -PNI C8D NPD C7D . -PNI H8D C8D . . -PNI C7D C8D H7D . -PNI H7D C7D . . -PNI C9D NPD C0D . -PNI H9D C9D . . -PNI C0D C9D C6D . -PNI H0D C0D . . -PNI C6D C0D C5D . -PNI C5D C6D C4D . -PNI C1A C5D . . -PNI C4D C5D C3D . -PNI ND C4D NI . -PNI NI ND . . -PNI C3D C4D C2D . -PNI H3D C3D . . -PNI C2D C3D C1D . -PNI H2D C2D . . -PNI C1D C2D C5C . -PNI C5C C1D C4C . -PNI C6C C5C C0C . -PNI C0C C6C C9C . -PNI H0C C0C . . -PNI C9C C0C NPC . -PNI H9C C9C . . -PNI NPC C9C C8C . -PNI CMC NPC HMC1 . -PNI HMC3 CMC . . -PNI HMC2 CMC . . -PNI HMC1 CMC . . -PNI C8C NPC C7C . -PNI H8C C8C . . -PNI C7C C8C H7C . -PNI H7C C7C . . -PNI C4C C5C C3C . -PNI NC C4C . . -PNI C3C C4C C2C . -PNI H3C C3C . . -PNI C2C C3C C1C . -PNI H2C C2C . . -PNI C1C C2C C5B . -PNI C5B C1C C4B . -PNI C6B C5B C0B . -PNI C0B C6B C9B . -PNI H0B C0B . . -PNI C9B C0B NPB . -PNI H9B C9B . . -PNI NPB C9B C8B . -PNI CMB NPB HMB1 . -PNI HMB3 CMB . . -PNI HMB2 CMB . . -PNI HMB1 CMB . . -PNI C8B NPB C7B . -PNI H8B C8B . . -PNI C7B C8B H7B . -PNI H7B C7B . . -PNI C4B C5B C3B . -PNI NB C4B . . -PNI C3B C4B C2B . -PNI H3B C3B . . -PNI C2B C3B C1B . -PNI H2B C2B . . -PNI C1B C2B C5A . -PNI C5A C1B C6A . -PNI C4A C5A NA . -PNI C3A C4A C2A . -PNI H3A C3A . . -PNI C2A C3A H2A . -PNI H2A C2A . . -PNI NA C4A . . -PNI C6A C5A C0A . -PNI C0A C6A C9A . -PNI H0A C0A . . -PNI C9A C0A NPA . -PNI H9A C9A . . -PNI NPA C9A C8A . -PNI CMA NPA HMA1 . -PNI HMA3 CMA . . -PNI HMA2 CMA . . -PNI HMA1 CMA . . -PNI C8A NPA C7A . -PNI H8A C8A . . -PNI C7A C8A H7A . -PNI H7A C7A . END -PNI NI NA . ADD -PNI NI NB . ADD -PNI NI NC . ADD -PNI NA C1A . ADD -PNI C1A C2A . ADD -PNI C6A C7A . ADD -PNI NB C1B . ADD -PNI C6B C7B . ADD -PNI NC C1C . ADD -PNI C6C C7C . ADD -PNI ND C1D . ADD -PNI C6D C7D . ADD +PNI CMD n/a NPD START +PNI HMD1 CMD . . +PNI HMD2 CMD . . +PNI HMD3 CMD . . +PNI NPD CMD C9D . +PNI C8D NPD C7D . +PNI H8D C8D . . +PNI C7D C8D H7D . +PNI H7D C7D . . +PNI C9D NPD C0D . +PNI H9D C9D . . +PNI C0D C9D C6D . +PNI H0D C0D . . +PNI C6D C0D C5D . +PNI C5D C6D C4D . +PNI C1A C5D . . +PNI C4D C5D C3D . +PNI ND C4D NI . +PNI NI ND . . +PNI C3D C4D C2D . +PNI H3D C3D . . +PNI C2D C3D C1D . +PNI H2D C2D . . +PNI C1D C2D C5C . +PNI C5C C1D C4C . +PNI C6C C5C C0C . +PNI C0C C6C C9C . +PNI H0C C0C . . +PNI C9C C0C NPC . +PNI H9C C9C . . +PNI NPC C9C C8C . +PNI CMC NPC HMC1 . +PNI HMC3 CMC . . +PNI HMC2 CMC . . +PNI HMC1 CMC . . +PNI C8C NPC C7C . +PNI H8C C8C . . +PNI C7C C8C H7C . +PNI H7C C7C . . +PNI C4C C5C C3C . +PNI NC C4C . . +PNI C3C C4C C2C . +PNI H3C C3C . . +PNI C2C C3C C1C . +PNI H2C C2C . . +PNI C1C C2C C5B . +PNI C5B C1C C4B . +PNI C6B C5B C0B . +PNI C0B C6B C9B . +PNI H0B C0B . . +PNI C9B C0B NPB . +PNI H9B C9B . . +PNI NPB C9B C8B . +PNI CMB NPB HMB1 . +PNI HMB3 CMB . . +PNI HMB2 CMB . . +PNI HMB1 CMB . . +PNI C8B NPB C7B . +PNI H8B C8B . . +PNI C7B C8B H7B . +PNI H7B C7B . . +PNI C4B C5B C3B . +PNI NB C4B . . +PNI C3B C4B C2B . +PNI H3B C3B . . +PNI C2B C3B C1B . +PNI H2B C2B . . +PNI C1B C2B C5A . +PNI C5A C1B C6A . +PNI C4A C5A NA . +PNI C3A C4A C2A . +PNI H3A C3A . . +PNI C2A C3A H2A . +PNI H2A C2A . . +PNI NA C4A . . +PNI C6A C5A C0A . +PNI C0A C6A C9A . +PNI H0A C0A . . +PNI C9A C0A NPA . +PNI H9A C9A . . +PNI NPA C9A C8A . +PNI CMA NPA HMA1 . +PNI HMA3 CMA . . +PNI HMA2 CMA . . +PNI HMA1 CMA . . +PNI C8A NPA C7A . +PNI H8A C8A . . +PNI C7A C8A H7A . +PNI H7A C7A . END +PNI NI NA . ADD +PNI NI NB . ADD +PNI NI NC . ADD +PNI NA C1A . ADD +PNI C1A C2A . ADD +PNI C6A C7A . ADD +PNI NB C1B . ADD +PNI C6B C7B . ADD +PNI NC C1C . ADD +PNI C6C C7C . ADD +PNI ND C1D . ADD +PNI C6D C7D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PNI NA N[5a](C[5a]C[5a]C)2{2|H<1>} +PNI C1A C[5a](C[5a]C[5a]H)(CC[5a]C[6])(N[5a]C[5a]){1|C<3>,1|H<1>} +PNI C2A C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +PNI C3A C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +PNI C4A C[5a](C[5a]C[5a]H)(CC[5a]C[6])(N[5a]C[5a]){1|C<3>,1|H<1>} +PNI C5A C(C[5a]C[5a]N[5a])2(C[6]C[6]2) +PNI C6A C[6](C[6]C[6]H)2(CC[5a]2){1|N<3>,2|H<1>} +PNI C7A C[6](C[6]C[6]C)(C[6]N[6]H)(H){1|C<3>,1|C<4>,1|H<1>} +PNI C8A C[6](C[6]C[6]H)(N[6]C[6]C)(H){1|H<1>,2|C<3>} +PNI NPA N[6](C[6]C[6]H)2(CH3){1|C<3>,2|H<1>} +PNI C9A C[6](C[6]C[6]H)(N[6]C[6]C)(H){1|H<1>,2|C<3>} +PNI C0A C[6](C[6]C[6]C)(C[6]N[6]H)(H){1|C<3>,1|C<4>,1|H<1>} +PNI CMA C(N[6]C[6]2)(H)3 +PNI NB N[5a](C[5a]C[5a]C)2{2|H<1>} +PNI C1B C[5a](C[5a]C[5a]H)(CC[5a]C[6])(N[5a]C[5a]){1|C<3>,1|H<1>} +PNI C2B C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +PNI C3B C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +PNI C4B C[5a](C[5a]C[5a]H)(CC[5a]C[6])(N[5a]C[5a]){1|C<3>,1|H<1>} +PNI C5B C(C[5a]C[5a]N[5a])2(C[6]C[6]2) +PNI C6B C[6](C[6]C[6]H)2(CC[5a]2){1|N<3>,2|H<1>} +PNI C7B C[6](C[6]C[6]C)(C[6]N[6]H)(H){1|C<3>,1|C<4>,1|H<1>} +PNI C8B C[6](C[6]C[6]H)(N[6]C[6]C)(H){1|H<1>,2|C<3>} +PNI NPB N[6](C[6]C[6]H)2(CH3){1|C<3>,2|H<1>} +PNI C9B C[6](C[6]C[6]H)(N[6]C[6]C)(H){1|H<1>,2|C<3>} +PNI C0B C[6](C[6]C[6]C)(C[6]N[6]H)(H){1|C<3>,1|C<4>,1|H<1>} +PNI CMB C(N[6]C[6]2)(H)3 +PNI NC N[5a](C[5a]C[5a]C)2{2|H<1>} +PNI C1C C[5a](C[5a]C[5a]H)(CC[5a]C[6])(N[5a]C[5a]){1|C<3>,1|H<1>} +PNI C2C C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +PNI C3C C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +PNI C4C C[5a](C[5a]C[5a]H)(CC[5a]C[6])(N[5a]C[5a]){1|C<3>,1|H<1>} +PNI C5C C(C[5a]C[5a]N[5a])2(C[6]C[6]2) +PNI C6C C[6](C[6]C[6]H)2(CC[5a]2){1|N<3>,2|H<1>} +PNI C7C C[6](C[6]C[6]C)(C[6]N[6]H)(H){1|C<3>,1|C<4>,1|H<1>} +PNI C8C C[6](C[6]C[6]H)(N[6]C[6]C)(H){1|H<1>,2|C<3>} +PNI NPC N[6](C[6]C[6]H)2(CH3){1|C<3>,2|H<1>} +PNI C9C C[6](C[6]C[6]H)(N[6]C[6]C)(H){1|H<1>,2|C<3>} +PNI C0C C[6](C[6]C[6]C)(C[6]N[6]H)(H){1|C<3>,1|C<4>,1|H<1>} +PNI CMC C(N[6]C[6]2)(H)3 +PNI ND N[5a](C[5a]C[5a]C)2{2|H<1>} +PNI C1D C[5a](C[5a]C[5a]H)(CC[5a]C[6])(N[5a]C[5a]){1|C<3>,1|H<1>} +PNI C2D C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +PNI C3D C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +PNI C4D C[5a](C[5a]C[5a]H)(CC[5a]C[6])(N[5a]C[5a]){1|C<3>,1|H<1>} +PNI C5D C(C[5a]C[5a]N[5a])2(C[6]C[6]2) +PNI C6D C[6](C[6]C[6]H)2(CC[5a]2){1|N<3>,2|H<1>} +PNI C7D C[6](C[6]C[6]C)(C[6]N[6]H)(H){1|C<3>,1|C<4>,1|H<1>} +PNI C8D C[6](C[6]C[6]H)(N[6]C[6]C)(H){1|H<1>,2|C<3>} +PNI C9D C[6](C[6]C[6]H)(N[6]C[6]C)(H){1|H<1>,2|C<3>} +PNI C0D C[6](C[6]C[6]C)(C[6]N[6]H)(H){1|C<3>,1|C<4>,1|H<1>} +PNI CMD C(N[6]C[6]2)(H)3 +PNI NPD N[6](C[6]C[6]H)2(CH3){1|C<3>,2|H<1>} +PNI H2A H(C[5a]C[5a]2) +PNI H3A H(C[5a]C[5a]2) +PNI H7A H(C[6]C[6]2) +PNI H8A H(C[6]C[6]N[6]) +PNI H9A H(C[6]C[6]N[6]) +PNI H0A H(C[6]C[6]2) +PNI HMA1 H(CN[6]HH) +PNI HMA2 H(CN[6]HH) +PNI HMA3 H(CN[6]HH) +PNI H2B H(C[5a]C[5a]2) +PNI H3B H(C[5a]C[5a]2) +PNI H7B H(C[6]C[6]2) +PNI H8B H(C[6]C[6]N[6]) +PNI H9B H(C[6]C[6]N[6]) +PNI H0B H(C[6]C[6]2) +PNI HMB1 H(CN[6]HH) +PNI HMB2 H(CN[6]HH) +PNI HMB3 H(CN[6]HH) +PNI H2C H(C[5a]C[5a]2) +PNI H3C H(C[5a]C[5a]2) +PNI H7C H(C[6]C[6]2) +PNI H8C H(C[6]C[6]N[6]) +PNI H9C H(C[6]C[6]N[6]) +PNI H0C H(C[6]C[6]2) +PNI HMC1 H(CN[6]HH) +PNI HMC2 H(CN[6]HH) +PNI HMC3 H(CN[6]HH) +PNI H2D H(C[5a]C[5a]2) +PNI H3D H(C[5a]C[5a]2) +PNI H7D H(C[6]C[6]2) +PNI H8D H(C[6]C[6]N[6]) +PNI H9D H(C[6]C[6]N[6]) +PNI H0D H(C[6]C[6]2) +PNI HMD1 H(CN[6]HH) +PNI HMD2 H(CN[6]HH) +PNI HMD3 H(CN[6]HH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PNI NI NA single 2.110 0.020 2.110 0.020 -PNI NI NB single 2.110 0.020 2.110 0.020 -PNI NI NC single 2.110 0.020 2.110 0.020 -PNI NI ND single 2.110 0.020 2.110 0.020 -PNI NA C1A single 1.455 0.020 1.455 0.020 -PNI NA C4A single 1.455 0.020 1.455 0.020 -PNI C1A C2A double 1.387 0.020 1.387 0.020 -PNI C1A C5D single 1.490 0.020 1.490 0.020 -PNI C2A C3A single 1.380 0.020 1.380 0.020 -PNI H2A C2A single 1.082 0.013 0.975 0.010 -PNI C3A C4A double 1.387 0.020 1.387 0.020 -PNI H3A C3A single 1.082 0.013 0.975 0.010 -PNI C4A C5A single 1.490 0.020 1.490 0.020 -PNI C6A C5A double 1.500 0.020 1.500 0.020 -PNI C5A C1B single 1.490 0.020 1.490 0.020 -PNI C6A C7A single 1.390 0.020 1.390 0.020 -PNI C0A C6A single 1.390 0.020 1.390 0.020 -PNI C7A C8A double 1.390 0.020 1.390 0.020 -PNI H7A C7A single 1.082 0.013 0.975 0.010 -PNI C8A NPA single 1.337 0.020 1.337 0.020 -PNI H8A C8A single 1.082 0.013 0.975 0.010 -PNI NPA C9A single 1.337 0.020 1.337 0.020 -PNI CMA NPA single 1.465 0.020 1.465 0.020 -PNI C9A C0A double 1.390 0.020 1.390 0.020 -PNI H9A C9A single 1.082 0.013 0.975 0.010 -PNI H0A C0A single 1.082 0.013 0.975 0.010 -PNI HMA1 CMA single 1.089 0.010 0.989 0.005 -PNI HMA2 CMA single 1.089 0.010 0.989 0.005 -PNI HMA3 CMA single 1.089 0.010 0.989 0.005 -PNI NB C1B single 1.455 0.020 1.455 0.020 -PNI NB C4B single 1.455 0.020 1.455 0.020 -PNI C1B C2B double 1.387 0.020 1.387 0.020 -PNI C2B C3B single 1.380 0.020 1.380 0.020 -PNI H2B C2B single 1.082 0.013 0.975 0.010 -PNI C3B C4B double 1.387 0.020 1.387 0.020 -PNI H3B C3B single 1.082 0.013 0.975 0.010 -PNI C4B C5B single 1.490 0.020 1.490 0.020 -PNI C6B C5B double 1.500 0.020 1.500 0.020 -PNI C5B C1C single 1.490 0.020 1.490 0.020 -PNI C6B C7B single 1.390 0.020 1.390 0.020 -PNI C0B C6B single 1.390 0.020 1.390 0.020 -PNI C7B C8B double 1.390 0.020 1.390 0.020 -PNI H7B C7B single 1.082 0.013 0.975 0.010 -PNI C8B NPB single 1.337 0.020 1.337 0.020 -PNI H8B C8B single 1.082 0.013 0.975 0.010 -PNI NPB C9B single 1.337 0.020 1.337 0.020 -PNI CMB NPB single 1.465 0.020 1.465 0.020 -PNI C9B C0B double 1.390 0.020 1.390 0.020 -PNI H9B C9B single 1.082 0.013 0.975 0.010 -PNI H0B C0B single 1.082 0.013 0.975 0.010 -PNI HMB1 CMB single 1.089 0.010 0.989 0.005 -PNI HMB2 CMB single 1.089 0.010 0.989 0.005 -PNI HMB3 CMB single 1.089 0.010 0.989 0.005 -PNI NC C1C single 1.455 0.020 1.455 0.020 -PNI NC C4C single 1.455 0.020 1.455 0.020 -PNI C1C C2C double 1.387 0.020 1.387 0.020 -PNI C2C C3C single 1.380 0.020 1.380 0.020 -PNI H2C C2C single 1.082 0.013 0.975 0.010 -PNI C3C C4C double 1.387 0.020 1.387 0.020 -PNI H3C C3C single 1.082 0.013 0.975 0.010 -PNI C4C C5C single 1.490 0.020 1.490 0.020 -PNI C6C C5C double 1.500 0.020 1.500 0.020 -PNI C5C C1D single 1.490 0.020 1.490 0.020 -PNI C6C C7C single 1.390 0.020 1.390 0.020 -PNI C0C C6C single 1.390 0.020 1.390 0.020 -PNI C7C C8C double 1.390 0.020 1.390 0.020 -PNI H7C C7C single 1.082 0.013 0.975 0.010 -PNI C8C NPC single 1.337 0.020 1.337 0.020 -PNI H8C C8C single 1.082 0.013 0.975 0.010 -PNI NPC C9C single 1.337 0.020 1.337 0.020 -PNI CMC NPC single 1.465 0.020 1.465 0.020 -PNI C9C C0C double 1.390 0.020 1.390 0.020 -PNI H9C C9C single 1.082 0.013 0.975 0.010 -PNI H0C C0C single 1.082 0.013 0.975 0.010 -PNI HMC1 CMC single 1.089 0.010 0.989 0.005 -PNI HMC2 CMC single 1.089 0.010 0.989 0.005 -PNI HMC3 CMC single 1.089 0.010 0.989 0.005 -PNI ND C1D single 1.455 0.020 1.455 0.020 -PNI ND C4D single 1.455 0.020 1.455 0.020 -PNI C1D C2D double 1.387 0.020 1.387 0.020 -PNI C2D C3D single 1.380 0.020 1.380 0.020 -PNI H2D C2D single 1.082 0.013 0.975 0.010 -PNI C3D C4D double 1.387 0.020 1.387 0.020 -PNI H3D C3D single 1.082 0.013 0.975 0.010 -PNI C4D C5D single 1.490 0.020 1.490 0.020 -PNI C5D C6D double 1.500 0.020 1.500 0.020 -PNI C6D C7D single 1.390 0.020 1.390 0.020 -PNI C6D C0D single 1.390 0.020 1.390 0.020 -PNI C7D C8D double 1.390 0.020 1.390 0.020 -PNI H7D C7D single 1.082 0.013 0.975 0.010 -PNI C8D NPD single 1.337 0.020 1.337 0.020 -PNI H8D C8D single 1.082 0.013 0.975 0.010 -PNI C0D C9D double 1.390 0.020 1.390 0.020 -PNI C9D NPD single 1.337 0.020 1.337 0.020 -PNI H9D C9D single 1.082 0.013 0.975 0.010 -PNI H0D C0D single 1.082 0.013 0.975 0.010 -PNI NPD CMD single 1.465 0.020 1.465 0.020 -PNI HMD1 CMD single 1.089 0.010 0.989 0.005 -PNI HMD2 CMD single 1.089 0.010 0.989 0.005 -PNI HMD3 CMD single 1.089 0.010 0.989 0.005 +PNI NI NA SINGLE n 1.91 0.05 1.91 0.05 +PNI NI NB SINGLE n 1.91 0.05 1.91 0.05 +PNI NI NC SINGLE n 1.91 0.05 1.91 0.05 +PNI NI ND SINGLE n 1.91 0.05 1.91 0.05 +PNI NA C1A SINGLE y 1.359 0.0200 1.359 0.0200 +PNI NA C4A SINGLE y 1.359 0.0200 1.359 0.0200 +PNI C1A C2A DOUBLE y 1.383 0.0200 1.383 0.0200 +PNI C1A C5D SINGLE n 1.404 0.0200 1.404 0.0200 +PNI C2A C3A SINGLE y 1.351 0.0167 1.351 0.0167 +PNI C3A C4A DOUBLE y 1.383 0.0200 1.383 0.0200 +PNI C4A C5A SINGLE n 1.404 0.0200 1.404 0.0200 +PNI C5A C6A DOUBLE n 1.493 0.0115 1.493 0.0115 +PNI C5A C1B SINGLE n 1.404 0.0200 1.404 0.0200 +PNI C6A C7A SINGLE n 1.392 0.0100 1.392 0.0100 +PNI C6A C0A SINGLE n 1.392 0.0100 1.392 0.0100 +PNI C7A C8A DOUBLE n 1.363 0.0132 1.363 0.0132 +PNI C8A NPA SINGLE n 1.340 0.0150 1.340 0.0150 +PNI NPA C9A SINGLE n 1.340 0.0150 1.340 0.0150 +PNI NPA CMA SINGLE n 1.477 0.0186 1.477 0.0186 +PNI C9A C0A DOUBLE n 1.363 0.0132 1.363 0.0132 +PNI NB C1B SINGLE y 1.359 0.0200 1.359 0.0200 +PNI NB C4B SINGLE y 1.359 0.0200 1.359 0.0200 +PNI C1B C2B DOUBLE y 1.383 0.0200 1.383 0.0200 +PNI C2B C3B SINGLE y 1.351 0.0167 1.351 0.0167 +PNI C3B C4B DOUBLE y 1.383 0.0200 1.383 0.0200 +PNI C4B C5B SINGLE n 1.404 0.0200 1.404 0.0200 +PNI C5B C6B DOUBLE n 1.493 0.0115 1.493 0.0115 +PNI C5B C1C SINGLE n 1.404 0.0200 1.404 0.0200 +PNI C6B C7B SINGLE n 1.392 0.0100 1.392 0.0100 +PNI C6B C0B SINGLE n 1.392 0.0100 1.392 0.0100 +PNI C7B C8B DOUBLE n 1.363 0.0132 1.363 0.0132 +PNI C8B NPB SINGLE n 1.340 0.0150 1.340 0.0150 +PNI NPB C9B SINGLE n 1.340 0.0150 1.340 0.0150 +PNI NPB CMB SINGLE n 1.477 0.0186 1.477 0.0186 +PNI C9B C0B DOUBLE n 1.363 0.0132 1.363 0.0132 +PNI NC C1C SINGLE y 1.359 0.0200 1.359 0.0200 +PNI NC C4C SINGLE y 1.359 0.0200 1.359 0.0200 +PNI C1C C2C DOUBLE y 1.383 0.0200 1.383 0.0200 +PNI C2C C3C SINGLE y 1.351 0.0167 1.351 0.0167 +PNI C3C C4C DOUBLE y 1.383 0.0200 1.383 0.0200 +PNI C4C C5C SINGLE n 1.404 0.0200 1.404 0.0200 +PNI C5C C6C DOUBLE n 1.493 0.0115 1.493 0.0115 +PNI C5C C1D SINGLE n 1.404 0.0200 1.404 0.0200 +PNI C6C C7C SINGLE n 1.392 0.0100 1.392 0.0100 +PNI C6C C0C SINGLE n 1.392 0.0100 1.392 0.0100 +PNI C7C C8C DOUBLE n 1.363 0.0132 1.363 0.0132 +PNI C8C NPC SINGLE n 1.340 0.0150 1.340 0.0150 +PNI NPC C9C SINGLE n 1.340 0.0150 1.340 0.0150 +PNI NPC CMC SINGLE n 1.477 0.0186 1.477 0.0186 +PNI C9C C0C DOUBLE n 1.363 0.0132 1.363 0.0132 +PNI ND C1D SINGLE y 1.359 0.0200 1.359 0.0200 +PNI ND C4D SINGLE y 1.359 0.0200 1.359 0.0200 +PNI C1D C2D DOUBLE y 1.383 0.0200 1.383 0.0200 +PNI C2D C3D SINGLE y 1.351 0.0167 1.351 0.0167 +PNI C3D C4D DOUBLE y 1.383 0.0200 1.383 0.0200 +PNI C4D C5D SINGLE n 1.404 0.0200 1.404 0.0200 +PNI C5D C6D DOUBLE n 1.493 0.0115 1.493 0.0115 +PNI C6D C7D SINGLE n 1.392 0.0100 1.392 0.0100 +PNI C6D C0D SINGLE n 1.392 0.0100 1.392 0.0100 +PNI C7D C8D DOUBLE n 1.363 0.0132 1.363 0.0132 +PNI C8D NPD SINGLE n 1.340 0.0150 1.340 0.0150 +PNI C9D C0D DOUBLE n 1.363 0.0132 1.363 0.0132 +PNI C9D NPD SINGLE n 1.340 0.0150 1.340 0.0150 +PNI CMD NPD SINGLE n 1.477 0.0186 1.477 0.0186 +PNI C2A H2A SINGLE n 1.085 0.0150 0.943 0.0139 +PNI C3A H3A SINGLE n 1.085 0.0150 0.943 0.0139 +PNI C7A H7A SINGLE n 1.085 0.0150 0.942 0.0160 +PNI C8A H8A SINGLE n 1.085 0.0150 0.945 0.0200 +PNI C9A H9A SINGLE n 1.085 0.0150 0.945 0.0200 +PNI C0A H0A SINGLE n 1.085 0.0150 0.942 0.0160 +PNI CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0200 +PNI CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0200 +PNI CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0200 +PNI C2B H2B SINGLE n 1.085 0.0150 0.943 0.0139 +PNI C3B H3B SINGLE n 1.085 0.0150 0.943 0.0139 +PNI C7B H7B SINGLE n 1.085 0.0150 0.942 0.0160 +PNI C8B H8B SINGLE n 1.085 0.0150 0.945 0.0200 +PNI C9B H9B SINGLE n 1.085 0.0150 0.945 0.0200 +PNI C0B H0B SINGLE n 1.085 0.0150 0.942 0.0160 +PNI CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0200 +PNI CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0200 +PNI CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0200 +PNI C2C H2C SINGLE n 1.085 0.0150 0.943 0.0139 +PNI C3C H3C SINGLE n 1.085 0.0150 0.943 0.0139 +PNI C7C H7C SINGLE n 1.085 0.0150 0.942 0.0160 +PNI C8C H8C SINGLE n 1.085 0.0150 0.945 0.0200 +PNI C9C H9C SINGLE n 1.085 0.0150 0.945 0.0200 +PNI C0C H0C SINGLE n 1.085 0.0150 0.942 0.0160 +PNI CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0200 +PNI CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0200 +PNI CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0200 +PNI C2D H2D SINGLE n 1.085 0.0150 0.943 0.0139 +PNI C3D H3D SINGLE n 1.085 0.0150 0.943 0.0139 +PNI C7D H7D SINGLE n 1.085 0.0150 0.942 0.0160 +PNI C8D H8D SINGLE n 1.085 0.0150 0.945 0.0200 +PNI C9D H9D SINGLE n 1.085 0.0150 0.945 0.0200 +PNI C0D H0D SINGLE n 1.085 0.0150 0.942 0.0160 +PNI CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0200 +PNI CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0200 +PNI CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0200 loop_ _chem_comp_angle.comp_id @@ -334,180 +429,180 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PNI HMD1 CMD HMD2 109.470 3.000 -PNI HMD1 CMD HMD3 109.470 3.000 -PNI HMD2 CMD HMD3 109.470 3.000 -PNI HMD1 CMD NPD 109.470 3.000 -PNI HMD2 CMD NPD 109.470 3.000 -PNI HMD3 CMD NPD 109.470 3.000 -PNI CMD NPD C8D 120.000 3.000 -PNI CMD NPD C9D 120.000 3.000 -PNI C8D NPD C9D 120.000 3.000 -PNI NPD C8D H8D 120.000 3.000 -PNI NPD C8D C7D 120.000 3.000 -PNI H8D C8D C7D 120.000 3.000 -PNI C8D C7D H7D 120.000 3.000 -PNI C8D C7D C6D 120.000 3.000 -PNI H7D C7D C6D 120.000 3.000 -PNI NPD C9D H9D 120.000 3.000 -PNI NPD C9D C0D 120.000 3.000 -PNI H9D C9D C0D 120.000 3.000 -PNI C9D C0D H0D 120.000 3.000 -PNI C9D C0D C6D 120.000 3.000 -PNI H0D C0D C6D 120.000 3.000 -PNI C0D C6D C5D 120.000 3.000 -PNI C0D C6D C7D 120.000 3.000 -PNI C5D C6D C7D 120.000 3.000 -PNI C6D C5D C1A 120.000 3.000 -PNI C6D C5D C4D 120.000 3.000 -PNI C1A C5D C4D 120.000 3.000 -PNI C5D C1A NA 108.000 3.000 -PNI C5D C1A C2A 126.000 3.000 -PNI NA C1A C2A 108.000 3.000 -PNI C5D C4D ND 108.000 3.000 -PNI C5D C4D C3D 126.000 3.000 -PNI ND C4D C3D 108.000 3.000 -PNI C4D ND NI 109.500 3.000 -PNI C4D ND C1D 109.500 3.000 -PNI NI ND C1D 109.500 3.000 -PNI ND NI NA 90.000 3.000 -PNI ND NI NB 90.000 3.000 -PNI ND NI NC 90.000 3.000 -PNI NA NI NB 90.000 3.000 -PNI NA NI NC 90.000 3.000 -PNI NB NI NC 90.000 3.000 -PNI C4D C3D H3D 126.000 3.000 -PNI C4D C3D C2D 108.000 3.000 -PNI H3D C3D C2D 126.000 3.000 -PNI C3D C2D H2D 126.000 3.000 -PNI C3D C2D C1D 108.000 3.000 -PNI H2D C2D C1D 126.000 3.000 -PNI C2D C1D C5C 126.000 3.000 -PNI C2D C1D ND 108.000 3.000 -PNI C5C C1D ND 108.000 3.000 -PNI C1D C5C C6C 120.000 3.000 -PNI C1D C5C C4C 120.000 3.000 -PNI C6C C5C C4C 120.000 3.000 -PNI C5C C6C C0C 120.000 3.000 -PNI C5C C6C C7C 120.000 3.000 -PNI C0C C6C C7C 120.000 3.000 -PNI C6C C0C H0C 120.000 3.000 -PNI C6C C0C C9C 120.000 3.000 -PNI H0C C0C C9C 120.000 3.000 -PNI C0C C9C H9C 120.000 3.000 -PNI C0C C9C NPC 120.000 3.000 -PNI H9C C9C NPC 120.000 3.000 -PNI C9C NPC CMC 120.000 3.000 -PNI C9C NPC C8C 120.000 3.000 -PNI CMC NPC C8C 120.000 3.000 -PNI NPC CMC HMC3 109.470 3.000 -PNI NPC CMC HMC2 109.470 3.000 -PNI NPC CMC HMC1 109.470 3.000 -PNI HMC3 CMC HMC2 109.470 3.000 -PNI HMC3 CMC HMC1 109.470 3.000 -PNI HMC2 CMC HMC1 109.470 3.000 -PNI NPC C8C H8C 120.000 3.000 -PNI NPC C8C C7C 120.000 3.000 -PNI H8C C8C C7C 120.000 3.000 -PNI C8C C7C H7C 120.000 3.000 -PNI C8C C7C C6C 120.000 3.000 -PNI H7C C7C C6C 120.000 3.000 -PNI C5C C4C NC 108.000 3.000 -PNI C5C C4C C3C 126.000 3.000 -PNI NC C4C C3C 108.000 3.000 -PNI C4C NC NI 109.500 3.000 -PNI C4C NC C1C 109.500 3.000 -PNI NI NC C1C 109.500 3.000 -PNI C4C C3C H3C 126.000 3.000 -PNI C4C C3C C2C 108.000 3.000 -PNI H3C C3C C2C 126.000 3.000 -PNI C3C C2C H2C 126.000 3.000 -PNI C3C C2C C1C 108.000 3.000 -PNI H2C C2C C1C 126.000 3.000 -PNI C2C C1C C5B 126.000 3.000 -PNI C2C C1C NC 108.000 3.000 -PNI C5B C1C NC 108.000 3.000 -PNI C1C C5B C6B 120.000 3.000 -PNI C1C C5B C4B 120.000 3.000 -PNI C6B C5B C4B 120.000 3.000 -PNI C5B C6B C0B 120.000 3.000 -PNI C5B C6B C7B 120.000 3.000 -PNI C0B C6B C7B 120.000 3.000 -PNI C6B C0B H0B 120.000 3.000 -PNI C6B C0B C9B 120.000 3.000 -PNI H0B C0B C9B 120.000 3.000 -PNI C0B C9B H9B 120.000 3.000 -PNI C0B C9B NPB 120.000 3.000 -PNI H9B C9B NPB 120.000 3.000 -PNI C9B NPB CMB 120.000 3.000 -PNI C9B NPB C8B 120.000 3.000 -PNI CMB NPB C8B 120.000 3.000 -PNI NPB CMB HMB3 109.470 3.000 -PNI NPB CMB HMB2 109.470 3.000 -PNI NPB CMB HMB1 109.470 3.000 -PNI HMB3 CMB HMB2 109.470 3.000 -PNI HMB3 CMB HMB1 109.470 3.000 -PNI HMB2 CMB HMB1 109.470 3.000 -PNI NPB C8B H8B 120.000 3.000 -PNI NPB C8B C7B 120.000 3.000 -PNI H8B C8B C7B 120.000 3.000 -PNI C8B C7B H7B 120.000 3.000 -PNI C8B C7B C6B 120.000 3.000 -PNI H7B C7B C6B 120.000 3.000 -PNI C5B C4B NB 108.000 3.000 -PNI C5B C4B C3B 126.000 3.000 -PNI NB C4B C3B 108.000 3.000 -PNI C4B NB NI 109.500 3.000 -PNI C4B NB C1B 109.500 3.000 -PNI NI NB C1B 109.500 3.000 -PNI C4B C3B H3B 126.000 3.000 -PNI C4B C3B C2B 108.000 3.000 -PNI H3B C3B C2B 126.000 3.000 -PNI C3B C2B H2B 126.000 3.000 -PNI C3B C2B C1B 108.000 3.000 -PNI H2B C2B C1B 126.000 3.000 -PNI C2B C1B C5A 126.000 3.000 -PNI C2B C1B NB 108.000 3.000 -PNI C5A C1B NB 108.000 3.000 -PNI C1B C5A C4A 120.000 3.000 -PNI C1B C5A C6A 120.000 3.000 -PNI C4A C5A C6A 120.000 3.000 -PNI C5A C4A C3A 126.000 3.000 -PNI C5A C4A NA 108.000 3.000 -PNI C3A C4A NA 108.000 3.000 -PNI C4A C3A H3A 126.000 3.000 -PNI C4A C3A C2A 108.000 3.000 -PNI H3A C3A C2A 126.000 3.000 -PNI C3A C2A H2A 126.000 3.000 -PNI C3A C2A C1A 108.000 3.000 -PNI H2A C2A C1A 126.000 3.000 -PNI C4A NA NI 109.500 3.000 -PNI C4A NA C1A 109.500 3.000 -PNI NI NA C1A 109.500 3.000 -PNI C5A C6A C0A 120.000 3.000 -PNI C5A C6A C7A 120.000 3.000 -PNI C0A C6A C7A 120.000 3.000 -PNI C6A C0A H0A 120.000 3.000 -PNI C6A C0A C9A 120.000 3.000 -PNI H0A C0A C9A 120.000 3.000 -PNI C0A C9A H9A 120.000 3.000 -PNI C0A C9A NPA 120.000 3.000 -PNI H9A C9A NPA 120.000 3.000 -PNI C9A NPA CMA 120.000 3.000 -PNI C9A NPA C8A 120.000 3.000 -PNI CMA NPA C8A 120.000 3.000 -PNI NPA CMA HMA3 109.470 3.000 -PNI NPA CMA HMA2 109.470 3.000 -PNI NPA CMA HMA1 109.470 3.000 -PNI HMA3 CMA HMA2 109.470 3.000 -PNI HMA3 CMA HMA1 109.470 3.000 -PNI HMA2 CMA HMA1 109.470 3.000 -PNI NPA C8A H8A 120.000 3.000 -PNI NPA C8A C7A 120.000 3.000 -PNI H8A C8A C7A 120.000 3.000 -PNI C8A C7A H7A 120.000 3.000 -PNI C8A C7A C6A 120.000 3.000 -PNI H7A C7A C6A 120.000 3.000 +PNI NI NA C1A 126.8720 5.0 +PNI NI NA C4A 126.8720 5.0 +PNI NI NB C1B 126.8720 5.0 +PNI NI NB C4B 126.8720 5.0 +PNI NI NC C1C 126.8720 5.0 +PNI NI NC C4C 126.8720 5.0 +PNI NI ND C1D 126.8720 5.0 +PNI NI ND C4D 126.8720 5.0 +PNI C1A NA C4A 106.256 1.50 +PNI NA C1A C2A 108.433 1.50 +PNI NA C1A C5D 122.598 3.00 +PNI C2A C1A C5D 128.970 3.00 +PNI C1A C2A C3A 108.440 3.00 +PNI C1A C2A H2A 125.316 3.00 +PNI C3A C2A H2A 126.244 1.50 +PNI C2A C3A C4A 108.440 3.00 +PNI C2A C3A H3A 126.244 1.50 +PNI C4A C3A H3A 125.316 3.00 +PNI NA C4A C3A 108.433 1.50 +PNI NA C4A C5A 122.598 3.00 +PNI C3A C4A C5A 128.970 3.00 +PNI C4A C5A C6A 119.204 3.00 +PNI C4A C5A C1B 121.591 3.00 +PNI C6A C5A C1B 119.204 3.00 +PNI C5A C6A C7A 121.225 1.50 +PNI C5A C6A C0A 121.225 1.50 +PNI C7A C6A C0A 117.550 1.50 +PNI C6A C7A C8A 120.298 1.50 +PNI C6A C7A H7A 120.019 1.50 +PNI C8A C7A H7A 119.682 1.50 +PNI C7A C8A NPA 120.828 1.50 +PNI C7A C8A H8A 119.789 1.50 +PNI NPA C8A H8A 119.383 1.50 +PNI C8A NPA C9A 120.198 1.50 +PNI C8A NPA CMA 119.901 1.50 +PNI C9A NPA CMA 119.901 1.50 +PNI NPA C9A C0A 120.828 1.50 +PNI NPA C9A H9A 119.383 1.50 +PNI C0A C9A H9A 119.789 1.50 +PNI C6A C0A C9A 120.298 1.50 +PNI C6A C0A H0A 120.019 1.50 +PNI C9A C0A H0A 119.682 1.50 +PNI NPA CMA HMA1 109.504 1.50 +PNI NPA CMA HMA2 109.504 1.50 +PNI NPA CMA HMA3 109.504 1.50 +PNI HMA1 CMA HMA2 109.444 1.72 +PNI HMA1 CMA HMA3 109.444 1.72 +PNI HMA2 CMA HMA3 109.444 1.72 +PNI C1B NB C4B 106.256 1.50 +PNI C5A C1B NB 122.598 3.00 +PNI C5A C1B C2B 128.970 3.00 +PNI NB C1B C2B 108.433 1.50 +PNI C1B C2B C3B 108.440 3.00 +PNI C1B C2B H2B 125.316 3.00 +PNI C3B C2B H2B 126.244 1.50 +PNI C2B C3B C4B 108.440 3.00 +PNI C2B C3B H3B 126.244 1.50 +PNI C4B C3B H3B 125.316 3.00 +PNI NB C4B C3B 108.433 1.50 +PNI NB C4B C5B 122.598 3.00 +PNI C3B C4B C5B 128.970 3.00 +PNI C4B C5B C6B 119.204 3.00 +PNI C4B C5B C1C 121.591 3.00 +PNI C6B C5B C1C 119.204 3.00 +PNI C5B C6B C7B 121.225 1.50 +PNI C5B C6B C0B 121.225 1.50 +PNI C7B C6B C0B 117.550 1.50 +PNI C6B C7B C8B 120.298 1.50 +PNI C6B C7B H7B 120.019 1.50 +PNI C8B C7B H7B 119.682 1.50 +PNI C7B C8B NPB 120.828 1.50 +PNI C7B C8B H8B 119.789 1.50 +PNI NPB C8B H8B 119.383 1.50 +PNI C8B NPB C9B 120.198 1.50 +PNI C8B NPB CMB 119.901 1.50 +PNI C9B NPB CMB 119.901 1.50 +PNI NPB C9B C0B 120.828 1.50 +PNI NPB C9B H9B 119.383 1.50 +PNI C0B C9B H9B 119.789 1.50 +PNI C6B C0B C9B 120.298 1.50 +PNI C6B C0B H0B 120.019 1.50 +PNI C9B C0B H0B 119.682 1.50 +PNI NPB CMB HMB1 109.504 1.50 +PNI NPB CMB HMB2 109.504 1.50 +PNI NPB CMB HMB3 109.504 1.50 +PNI HMB1 CMB HMB2 109.444 1.72 +PNI HMB1 CMB HMB3 109.444 1.72 +PNI HMB2 CMB HMB3 109.444 1.72 +PNI C1C NC C4C 106.256 1.50 +PNI C5B C1C NC 122.598 3.00 +PNI C5B C1C C2C 128.970 3.00 +PNI NC C1C C2C 108.433 1.50 +PNI C1C C2C C3C 108.440 3.00 +PNI C1C C2C H2C 125.316 3.00 +PNI C3C C2C H2C 126.244 1.50 +PNI C2C C3C C4C 108.440 3.00 +PNI C2C C3C H3C 126.244 1.50 +PNI C4C C3C H3C 125.316 3.00 +PNI NC C4C C3C 108.433 1.50 +PNI NC C4C C5C 122.598 3.00 +PNI C3C C4C C5C 128.970 3.00 +PNI C4C C5C C6C 119.204 3.00 +PNI C4C C5C C1D 121.591 3.00 +PNI C6C C5C C1D 119.204 3.00 +PNI C5C C6C C7C 121.225 1.50 +PNI C5C C6C C0C 121.225 1.50 +PNI C7C C6C C0C 117.550 1.50 +PNI C6C C7C C8C 120.298 1.50 +PNI C6C C7C H7C 120.019 1.50 +PNI C8C C7C H7C 119.682 1.50 +PNI C7C C8C NPC 120.828 1.50 +PNI C7C C8C H8C 119.789 1.50 +PNI NPC C8C H8C 119.383 1.50 +PNI C8C NPC C9C 120.198 1.50 +PNI C8C NPC CMC 119.901 1.50 +PNI C9C NPC CMC 119.901 1.50 +PNI NPC C9C C0C 120.828 1.50 +PNI NPC C9C H9C 119.383 1.50 +PNI C0C C9C H9C 119.789 1.50 +PNI C6C C0C C9C 120.298 1.50 +PNI C6C C0C H0C 120.019 1.50 +PNI C9C C0C H0C 119.682 1.50 +PNI NPC CMC HMC1 109.504 1.50 +PNI NPC CMC HMC2 109.504 1.50 +PNI NPC CMC HMC3 109.504 1.50 +PNI HMC1 CMC HMC2 109.444 1.72 +PNI HMC1 CMC HMC3 109.444 1.72 +PNI HMC2 CMC HMC3 109.444 1.72 +PNI C1D ND C4D 106.256 1.50 +PNI C5C C1D ND 122.598 3.00 +PNI C5C C1D C2D 128.970 3.00 +PNI ND C1D C2D 108.433 1.50 +PNI C1D C2D C3D 108.440 3.00 +PNI C1D C2D H2D 125.316 3.00 +PNI C3D C2D H2D 126.244 1.50 +PNI C2D C3D C4D 108.440 3.00 +PNI C2D C3D H3D 126.244 1.50 +PNI C4D C3D H3D 125.316 3.00 +PNI ND C4D C3D 108.433 1.50 +PNI ND C4D C5D 122.598 3.00 +PNI C3D C4D C5D 128.970 3.00 +PNI C1A C5D C4D 121.591 3.00 +PNI C1A C5D C6D 119.204 3.00 +PNI C4D C5D C6D 119.204 3.00 +PNI C5D C6D C7D 121.225 1.50 +PNI C5D C6D C0D 121.225 1.50 +PNI C7D C6D C0D 117.550 1.50 +PNI C6D C7D C8D 120.298 1.50 +PNI C6D C7D H7D 120.019 1.50 +PNI C8D C7D H7D 119.682 1.50 +PNI C7D C8D NPD 120.828 1.50 +PNI C7D C8D H8D 119.789 1.50 +PNI NPD C8D H8D 119.383 1.50 +PNI C0D C9D NPD 120.828 1.50 +PNI C0D C9D H9D 119.789 1.50 +PNI NPD C9D H9D 119.383 1.50 +PNI C6D C0D C9D 120.298 1.50 +PNI C6D C0D H0D 120.019 1.50 +PNI C9D C0D H0D 119.682 1.50 +PNI NPD CMD HMD1 109.504 1.50 +PNI NPD CMD HMD2 109.504 1.50 +PNI NPD CMD HMD3 109.504 1.50 +PNI HMD1 CMD HMD2 109.444 1.72 +PNI HMD1 CMD HMD3 109.444 1.72 +PNI HMD2 CMD HMD3 109.444 1.72 +PNI C8D NPD C9D 120.198 1.50 +PNI C8D NPD CMD 119.901 1.50 +PNI C9D NPD CMD 119.901 1.50 +PNI NB NI NC 90.05 4.11 +PNI NB NI NA 90.05 4.11 +PNI NB NI ND 180.0 5.54 +PNI NC NI NA 180.0 5.54 +PNI NC NI ND 90.05 4.11 +PNI NA NI ND 90.05 4.11 loop_ _chem_comp_tor.comp_id @@ -519,165 +614,294 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PNI var_1 HMD3 CMD NPD C9D -119.951 20.000 1 -PNI CONST_1 CMD NPD C8D C7D 180.000 0.000 0 -PNI CONST_2 NPD C8D C7D C6D 0.000 0.000 0 -PNI CONST_3 CMD NPD C9D C0D 180.000 0.000 0 -PNI CONST_4 NPD C9D C0D C6D 0.000 0.000 0 -PNI CONST_5 C9D C0D C6D C5D 180.000 0.000 0 -PNI CONST_6 C0D C6D C7D C8D 0.000 0.000 0 -PNI CONST_7 C0D C6D C5D C4D -23.955 0.000 0 -PNI var_2 C6D C5D C1A NA -177.809 20.000 1 -PNI CONST_8 C5D C1A C2A C3A 180.000 0.000 0 -PNI var_3 C6D C5D C4D C3D -2.729 20.000 1 -PNI var_4 C5D C4D ND NI -24.560 20.000 1 -PNI CONST_9 C4D ND C1D C2D 32.796 0.000 0 -PNI var_5 C4D ND NI NA 10.166 20.000 1 -PNI var_6 ND NI NA C4A -144.213 20.000 1 -PNI var_7 ND NI NB C4B -104.615 20.000 1 -PNI var_8 ND NI NC C4C -7.777 20.000 1 -PNI CONST_10 C5D C4D C3D C2D 180.000 0.000 0 -PNI CONST_11 C4D C3D C2D C1D 3.529 0.000 0 -PNI CONST_12 C3D C2D C1D C5C 180.000 0.000 0 -PNI var_9 C2D C1D C5C C4C -174.544 20.000 1 -PNI CONST_13 C1D C5C C6C C0C 159.322 0.000 0 -PNI CONST_14 C5C C6C C7C C8C 180.000 0.000 0 -PNI CONST_15 C5C C6C C0C C9C 180.000 0.000 0 -PNI CONST_16 C6C C0C C9C NPC 0.000 0.000 0 -PNI CONST_17 C0C C9C NPC C8C 0.000 0.000 0 -PNI var_10 C9C NPC CMC HMC1 0.026 20.000 1 -PNI CONST_18 C9C NPC C8C C7C 0.000 0.000 0 -PNI CONST_19 NPC C8C C7C C6C 0.000 0.000 0 -PNI var_11 C1D C5C C4C C3C -177.845 20.000 1 -PNI var_12 C5C C4C NC NI 20.199 20.000 1 -PNI CONST_20 C4C NC C1C C2C -32.274 0.000 0 -PNI CONST_21 C5C C4C C3C C2C 180.000 0.000 0 -PNI CONST_22 C4C C3C C2C C1C -3.108 0.000 0 -PNI CONST_23 C3C C2C C1C C5B 180.000 0.000 0 -PNI var_13 C2C C1C C5B C4B 172.265 20.000 1 -PNI CONST_24 C1C C5B C6B C0B -159.760 0.000 0 -PNI CONST_25 C5B C6B C7B C8B 180.000 0.000 0 -PNI CONST_26 C5B C6B C0B C9B 180.000 0.000 0 -PNI CONST_27 C6B C0B C9B NPB 0.000 0.000 0 -PNI CONST_28 C0B C9B NPB C8B 0.000 0.000 0 -PNI var_14 C9B NPB CMB HMB1 0.022 20.000 1 -PNI CONST_29 C9B NPB C8B C7B 0.000 0.000 0 -PNI CONST_30 NPB C8B C7B C6B 0.000 0.000 0 -PNI var_15 C1C C5B C4B C3B 176.654 20.000 1 -PNI var_16 C5B C4B NB NI -20.485 20.000 1 -PNI CONST_31 C4B NB C1B C2B 28.931 0.000 0 -PNI CONST_32 C5B C4B C3B C2B 180.000 0.000 0 -PNI CONST_33 C4B C3B C2B C1B -0.646 0.000 0 -PNI CONST_34 C3B C2B C1B C5A 180.000 0.000 0 -PNI var_17 C2B C1B C5A C6A 9.524 20.000 1 -PNI var_18 C1B C5A C4A NA -7.782 20.000 1 -PNI CONST_35 C5A C4A C3A C2A 180.000 0.000 0 -PNI CONST_36 C4A C3A C2A C1A 4.010 0.000 0 -PNI var_19 C5A C4A NA NI 13.220 20.000 1 -PNI CONST_37 C4A NA C1A C5D 139.229 0.000 0 -PNI CONST_38 C1B C5A C6A C0A 159.311 0.000 0 -PNI CONST_39 C5A C6A C7A C8A 180.000 0.000 0 -PNI CONST_40 C5A C6A C0A C9A 180.000 0.000 0 -PNI CONST_41 C6A C0A C9A NPA 0.000 0.000 0 -PNI CONST_42 C0A C9A NPA C8A 0.000 0.000 0 -PNI var_20 C9A NPA CMA HMA1 -0.230 20.000 1 -PNI CONST_43 C9A NPA C8A C7A 0.000 0.000 0 -PNI CONST_44 NPA C8A C7A C6A 0.000 0.000 0 +PNI const_0 C5D C1A NA C4A 180.000 0.0 1 +PNI const_1 C5A C4A NA C1A 180.000 0.0 1 +PNI sp2_sp2_1 C6A C0A C9A NPA 0.000 5.0 1 +PNI const_2 C5A C1B NB C4B 180.000 0.0 1 +PNI const_3 C5B C4B NB C1B 180.000 0.0 1 +PNI const_4 C5A C1B C2B C3B 180.000 0.0 1 +PNI const_5 C1B C2B C3B C4B 0.000 0.0 1 +PNI const_6 C2B C3B C4B C5B 180.000 0.0 1 +PNI sp2_sp2_2 NB C4B C5B C6B 0.000 5.0 2 +PNI sp2_sp2_3 C4B C5B C6B C7B 180.000 5.0 2 +PNI sp2_sp2_4 NC C1C C5B C4B 0.000 5.0 2 +PNI sp2_sp2_5 C5B C6B C7B C8B 180.000 5.0 1 +PNI sp2_sp2_6 C9B C0B C6B C5B 180.000 5.0 1 +PNI const_7 C5D C1A C2A C3A 180.000 0.0 1 +PNI sp2_sp2_7 NA C1A C5D C4D 0.000 5.0 2 +PNI sp2_sp2_8 C6B C7B C8B NPB 0.000 5.0 1 +PNI sp2_sp2_9 C7B C8B NPB CMB 180.000 5.0 1 +PNI sp2_sp2_10 C0B C9B NPB CMB 180.000 5.0 1 +PNI sp2_sp3_1 C8B NPB CMB HMB1 150.000 20.0 6 +PNI sp2_sp2_11 C6B C0B C9B NPB 0.000 5.0 1 +PNI const_8 C5B C1C NC C4C 180.000 0.0 1 +PNI const_9 C5C C4C NC C1C 180.000 0.0 1 +PNI const_10 C5B C1C C2C C3C 180.000 0.0 1 +PNI const_11 C1C C2C C3C C4C 0.000 0.0 1 +PNI const_12 C2C C3C C4C C5C 180.000 0.0 1 +PNI const_13 C1A C2A C3A C4A 0.000 0.0 1 +PNI sp2_sp2_12 NC C4C C5C C6C 0.000 5.0 2 +PNI sp2_sp2_13 C4C C5C C6C C7C 180.000 5.0 2 +PNI sp2_sp2_14 ND C1D C5C C4C 0.000 5.0 2 +PNI sp2_sp2_15 C5C C6C C7C C8C 180.000 5.0 1 +PNI sp2_sp2_16 C9C C0C C6C C5C 180.000 5.0 1 +PNI sp2_sp2_17 C6C C7C C8C NPC 0.000 5.0 1 +PNI sp2_sp2_18 C7C C8C NPC CMC 180.000 5.0 1 +PNI sp2_sp2_19 C0C C9C NPC CMC 180.000 5.0 1 +PNI sp2_sp3_2 C8C NPC CMC HMC1 150.000 20.0 6 +PNI sp2_sp2_20 C6C C0C C9C NPC 0.000 5.0 1 +PNI const_14 C5C C1D ND C4D 180.000 0.0 1 +PNI const_15 C5D C4D ND C1D 180.000 0.0 1 +PNI const_16 C2A C3A C4A C5A 180.000 0.0 1 +PNI const_17 C5C C1D C2D C3D 180.000 0.0 1 +PNI const_18 C1D C2D C3D C4D 0.000 0.0 1 +PNI const_19 C2D C3D C4D C5D 180.000 0.0 1 +PNI sp2_sp2_21 ND C4D C5D C1A 0.000 5.0 2 +PNI sp2_sp2_22 C1A C5D C6D C7D 180.000 5.0 2 +PNI sp2_sp2_23 C5D C6D C7D C8D 180.000 5.0 1 +PNI sp2_sp2_24 C9D C0D C6D C5D 180.000 5.0 1 +PNI sp2_sp2_25 C6D C7D C8D NPD 0.000 5.0 1 +PNI sp2_sp2_26 C7D C8D NPD CMD 180.000 5.0 1 +PNI sp2_sp2_27 C6D C0D C9D NPD 0.000 5.0 1 +PNI sp2_sp2_28 C0D C9D NPD CMD 180.000 5.0 1 +PNI sp2_sp2_29 NA C4A C5A C6A 0.000 5.0 2 +PNI sp2_sp3_3 C8D NPD CMD HMD1 150.000 20.0 6 +PNI sp2_sp2_30 NB C1B C5A C4A 0.000 5.0 2 +PNI sp2_sp2_31 C4A C5A C6A C7A 180.000 5.0 2 +PNI sp2_sp2_32 C9A C0A C6A C5A 180.000 5.0 1 +PNI sp2_sp2_33 C5A C6A C7A C8A 180.000 5.0 1 +PNI sp2_sp2_34 C6A C7A C8A NPA 0.000 5.0 1 +PNI sp2_sp2_35 C7A C8A NPA CMA 180.000 5.0 1 +PNI sp2_sp2_36 C0A C9A NPA CMA 180.000 5.0 1 +PNI sp2_sp3_4 C8A NPA CMA HMA1 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -PNI plan-1 C1A 0.020 -PNI plan-1 NA 0.020 -PNI plan-1 C2A 0.020 -PNI plan-1 C5D 0.020 -PNI plan-1 C3A 0.020 -PNI plan-1 C4A 0.020 -PNI plan-1 H2A 0.020 -PNI plan-1 H3A 0.020 -PNI plan-1 C5A 0.020 -PNI plan-2 C5A 0.020 -PNI plan-2 C4A 0.020 -PNI plan-2 C6A 0.020 -PNI plan-2 C1B 0.020 -PNI plan-2 C7A 0.020 -PNI plan-2 C0A 0.020 -PNI plan-2 C8A 0.020 -PNI plan-2 NPA 0.020 -PNI plan-2 C9A 0.020 -PNI plan-2 H7A 0.020 -PNI plan-2 H8A 0.020 -PNI plan-2 CMA 0.020 -PNI plan-2 H9A 0.020 -PNI plan-2 H0A 0.020 -PNI plan-3 C1B 0.020 -PNI plan-3 C5A 0.020 -PNI plan-3 NB 0.020 -PNI plan-3 C2B 0.020 -PNI plan-3 C3B 0.020 -PNI plan-3 C4B 0.020 -PNI plan-3 H2B 0.020 -PNI plan-3 H3B 0.020 -PNI plan-3 C5B 0.020 -PNI plan-4 C5B 0.020 -PNI plan-4 C4B 0.020 -PNI plan-4 C6B 0.020 -PNI plan-4 C1C 0.020 -PNI plan-4 C7B 0.020 -PNI plan-4 C0B 0.020 -PNI plan-4 C8B 0.020 -PNI plan-4 NPB 0.020 -PNI plan-4 C9B 0.020 -PNI plan-4 H7B 0.020 -PNI plan-4 H8B 0.020 -PNI plan-4 CMB 0.020 -PNI plan-4 H9B 0.020 -PNI plan-4 H0B 0.020 -PNI plan-5 C1C 0.020 -PNI plan-5 C5B 0.020 -PNI plan-5 NC 0.020 -PNI plan-5 C2C 0.020 -PNI plan-5 C3C 0.020 -PNI plan-5 C4C 0.020 -PNI plan-5 H2C 0.020 -PNI plan-5 H3C 0.020 -PNI plan-5 C5C 0.020 -PNI plan-6 C5C 0.020 -PNI plan-6 C4C 0.020 -PNI plan-6 C6C 0.020 -PNI plan-6 C1D 0.020 -PNI plan-6 C7C 0.020 -PNI plan-6 C0C 0.020 -PNI plan-6 C8C 0.020 -PNI plan-6 NPC 0.020 -PNI plan-6 C9C 0.020 -PNI plan-6 H7C 0.020 -PNI plan-6 H8C 0.020 -PNI plan-6 CMC 0.020 -PNI plan-6 H9C 0.020 -PNI plan-6 H0C 0.020 -PNI plan-7 C1D 0.020 -PNI plan-7 C5C 0.020 -PNI plan-7 ND 0.020 -PNI plan-7 C2D 0.020 -PNI plan-7 C3D 0.020 -PNI plan-7 C4D 0.020 -PNI plan-7 H2D 0.020 -PNI plan-7 H3D 0.020 -PNI plan-7 C5D 0.020 -PNI plan-8 C5D 0.020 -PNI plan-8 C1A 0.020 -PNI plan-8 C4D 0.020 -PNI plan-8 C6D 0.020 -PNI plan-8 C7D 0.020 -PNI plan-8 C0D 0.020 -PNI plan-8 C8D 0.020 -PNI plan-8 C9D 0.020 -PNI plan-8 NPD 0.020 -PNI plan-8 H7D 0.020 -PNI plan-8 H8D 0.020 -PNI plan-8 H9D 0.020 -PNI plan-8 H0D 0.020 -PNI plan-8 CMD 0.020 +PNI plan-33 NI 0.060 +PNI plan-33 NA 0.060 +PNI plan-33 C1A 0.060 +PNI plan-33 C4A 0.060 +PNI plan-34 NI 0.060 +PNI plan-34 NB 0.060 +PNI plan-34 C1B 0.060 +PNI plan-34 C4B 0.060 +PNI plan-35 NI 0.060 +PNI plan-35 NC 0.060 +PNI plan-35 C1C 0.060 +PNI plan-35 C4C 0.060 +PNI plan-36 NI 0.060 +PNI plan-36 ND 0.060 +PNI plan-36 C1D 0.060 +PNI plan-36 C4D 0.060 +PNI plan-1 C1A 0.020 +PNI plan-1 C2A 0.020 +PNI plan-1 C3A 0.020 +PNI plan-1 C4A 0.020 +PNI plan-1 C5A 0.020 +PNI plan-1 C5D 0.020 +PNI plan-1 H2A 0.020 +PNI plan-1 H3A 0.020 +PNI plan-1 NA 0.020 +PNI plan-2 C1B 0.020 +PNI plan-2 C2B 0.020 +PNI plan-2 C3B 0.020 +PNI plan-2 C4B 0.020 +PNI plan-2 C5A 0.020 +PNI plan-2 C5B 0.020 +PNI plan-2 H2B 0.020 +PNI plan-2 H3B 0.020 +PNI plan-2 NB 0.020 +PNI plan-3 C1C 0.020 +PNI plan-3 C2C 0.020 +PNI plan-3 C3C 0.020 +PNI plan-3 C4C 0.020 +PNI plan-3 C5B 0.020 +PNI plan-3 C5C 0.020 +PNI plan-3 H2C 0.020 +PNI plan-3 H3C 0.020 +PNI plan-3 NC 0.020 +PNI plan-4 C1D 0.020 +PNI plan-4 C2D 0.020 +PNI plan-4 C3D 0.020 +PNI plan-4 C4D 0.020 +PNI plan-4 C5C 0.020 +PNI plan-4 C5D 0.020 +PNI plan-4 H2D 0.020 +PNI plan-4 H3D 0.020 +PNI plan-4 ND 0.020 +PNI plan-5 C1B 0.020 +PNI plan-5 C4A 0.020 +PNI plan-5 C5A 0.020 +PNI plan-5 C6A 0.020 +PNI plan-6 C0A 0.020 +PNI plan-6 C5A 0.020 +PNI plan-6 C6A 0.020 +PNI plan-6 C7A 0.020 +PNI plan-7 C6A 0.020 +PNI plan-7 C7A 0.020 +PNI plan-7 C8A 0.020 +PNI plan-7 H7A 0.020 +PNI plan-8 C7A 0.020 +PNI plan-8 C8A 0.020 +PNI plan-8 H8A 0.020 +PNI plan-8 NPA 0.020 +PNI plan-9 C8A 0.020 +PNI plan-9 C9A 0.020 +PNI plan-9 CMA 0.020 +PNI plan-9 NPA 0.020 +PNI plan-10 C0A 0.020 +PNI plan-10 C9A 0.020 +PNI plan-10 H9A 0.020 +PNI plan-10 NPA 0.020 +PNI plan-11 C0A 0.020 +PNI plan-11 C6A 0.020 +PNI plan-11 C9A 0.020 +PNI plan-11 H0A 0.020 +PNI plan-12 C1C 0.020 +PNI plan-12 C4B 0.020 +PNI plan-12 C5B 0.020 +PNI plan-12 C6B 0.020 +PNI plan-13 C0B 0.020 +PNI plan-13 C5B 0.020 +PNI plan-13 C6B 0.020 +PNI plan-13 C7B 0.020 +PNI plan-14 C6B 0.020 +PNI plan-14 C7B 0.020 +PNI plan-14 C8B 0.020 +PNI plan-14 H7B 0.020 +PNI plan-15 C7B 0.020 +PNI plan-15 C8B 0.020 +PNI plan-15 H8B 0.020 +PNI plan-15 NPB 0.020 +PNI plan-16 C8B 0.020 +PNI plan-16 C9B 0.020 +PNI plan-16 CMB 0.020 +PNI plan-16 NPB 0.020 +PNI plan-17 C0B 0.020 +PNI plan-17 C9B 0.020 +PNI plan-17 H9B 0.020 +PNI plan-17 NPB 0.020 +PNI plan-18 C0B 0.020 +PNI plan-18 C6B 0.020 +PNI plan-18 C9B 0.020 +PNI plan-18 H0B 0.020 +PNI plan-19 C1D 0.020 +PNI plan-19 C4C 0.020 +PNI plan-19 C5C 0.020 +PNI plan-19 C6C 0.020 +PNI plan-20 C0C 0.020 +PNI plan-20 C5C 0.020 +PNI plan-20 C6C 0.020 +PNI plan-20 C7C 0.020 +PNI plan-21 C6C 0.020 +PNI plan-21 C7C 0.020 +PNI plan-21 C8C 0.020 +PNI plan-21 H7C 0.020 +PNI plan-22 C7C 0.020 +PNI plan-22 C8C 0.020 +PNI plan-22 H8C 0.020 +PNI plan-22 NPC 0.020 +PNI plan-23 C8C 0.020 +PNI plan-23 C9C 0.020 +PNI plan-23 CMC 0.020 +PNI plan-23 NPC 0.020 +PNI plan-24 C0C 0.020 +PNI plan-24 C9C 0.020 +PNI plan-24 H9C 0.020 +PNI plan-24 NPC 0.020 +PNI plan-25 C0C 0.020 +PNI plan-25 C6C 0.020 +PNI plan-25 C9C 0.020 +PNI plan-25 H0C 0.020 +PNI plan-26 C1A 0.020 +PNI plan-26 C4D 0.020 +PNI plan-26 C5D 0.020 +PNI plan-26 C6D 0.020 +PNI plan-27 C0D 0.020 +PNI plan-27 C5D 0.020 +PNI plan-27 C6D 0.020 +PNI plan-27 C7D 0.020 +PNI plan-28 C6D 0.020 +PNI plan-28 C7D 0.020 +PNI plan-28 C8D 0.020 +PNI plan-28 H7D 0.020 +PNI plan-29 C7D 0.020 +PNI plan-29 C8D 0.020 +PNI plan-29 H8D 0.020 +PNI plan-29 NPD 0.020 +PNI plan-30 C0D 0.020 +PNI plan-30 C9D 0.020 +PNI plan-30 H9D 0.020 +PNI plan-30 NPD 0.020 +PNI plan-31 C0D 0.020 +PNI plan-31 C6D 0.020 +PNI plan-31 C9D 0.020 +PNI plan-31 H0D 0.020 +PNI plan-32 C8D 0.020 +PNI plan-32 C9D 0.020 +PNI plan-32 CMD 0.020 +PNI plan-32 NPD 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PNI ring-1 NA YES +PNI ring-1 C1A YES +PNI ring-1 C2A YES +PNI ring-1 C3A YES +PNI ring-1 C4A YES +PNI ring-2 C6A NO +PNI ring-2 C7A NO +PNI ring-2 C8A NO +PNI ring-2 NPA NO +PNI ring-2 C9A NO +PNI ring-2 C0A NO +PNI ring-3 NB YES +PNI ring-3 C1B YES +PNI ring-3 C2B YES +PNI ring-3 C3B YES +PNI ring-3 C4B YES +PNI ring-4 C6B NO +PNI ring-4 C7B NO +PNI ring-4 C8B NO +PNI ring-4 NPB NO +PNI ring-4 C9B NO +PNI ring-4 C0B NO +PNI ring-5 NC YES +PNI ring-5 C1C YES +PNI ring-5 C2C YES +PNI ring-5 C3C YES +PNI ring-5 C4C YES +PNI ring-6 C6C NO +PNI ring-6 C7C NO +PNI ring-6 C8C NO +PNI ring-6 NPC NO +PNI ring-6 C9C NO +PNI ring-6 C0C NO +PNI ring-7 ND YES +PNI ring-7 C1D YES +PNI ring-7 C2D YES +PNI ring-7 C3D YES +PNI ring-7 C4D YES +PNI ring-8 C6D NO +PNI ring-8 C7D NO +PNI ring-8 C8D NO +PNI ring-8 C9D NO +PNI ring-8 C0D NO +PNI ring-8 NPD NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PNI acedrg 311 'dictionary generator' +PNI 'acedrg_database' 12 'data source' +PNI rdkit 2019.09.1 'Chemoinformatics tool' +PNI servalcat 0.4.93 'optimization tool' +PNI metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/PNQ.cif b/p/PNQ.cif index 92a5d28e6..5f11aef4c 100644 --- a/p/PNQ.cif +++ b/p/PNQ.cif @@ -7,52 +7,53 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PNQ PNQ 'P-NITROPHENYL AMINOETHYLDIPHOSPHATE ' NON-POLYMER 34 25 . +PNQ PNQ "P-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORIDE" NON-POLYMER 33 24 . data_comp_PNQ loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PNQ O4B O O -1.000 47.100 56.896 21.645 -PNQ N4 N N 1.000 46.463 56.277 20.865 -PNQ O4A O O 0.000 47.070 55.581 20.079 -PNQ C4 C CR6 0.000 44.971 56.244 20.947 -PNQ C5 C CR16 0.000 44.277 57.035 21.884 -PNQ H5 H H 0.000 44.808 57.643 22.606 -PNQ C6 C CR16 0.000 42.880 57.009 21.850 -PNQ H6 H H 0.000 42.312 57.601 22.557 -PNQ C3 C CR16 0.000 44.287 55.476 20.004 -PNQ H3 H H 0.000 44.851 54.855 19.319 -PNQ C2 C CR16 0.000 42.909 55.489 19.924 -PNQ H2 H H 0.000 42.390 54.957 19.136 -PNQ C1 C CR6 0.000 42.204 56.210 20.892 -PNQ NA3 N NH1 0.000 40.754 56.275 20.790 -PNQ HNA1 H H 0.000 40.278 55.801 20.036 -PNQ CA2 C CH2 0.000 40.052 56.963 21.696 -PNQ HA21 H H 0.000 40.169 58.036 21.534 -PNQ HA22 H H 0.000 40.383 56.711 22.706 -PNQ CA1 C CH2 0.000 38.581 56.578 21.528 -PNQ HA11 H H 0.000 37.929 57.208 22.137 -PNQ HA12 H H 0.000 38.410 55.529 21.779 -PNQ OE2 O O2 0.000 38.298 56.788 20.162 -PNQ PA P P 0.000 36.833 57.418 19.972 -PNQ OA1 O OP -0.500 36.488 57.234 18.542 -PNQ OA2 O OP -0.500 36.807 58.851 20.353 -PNQ OA3 O O2 0.000 35.807 56.602 20.895 -PNQ PB P P 0.000 34.216 56.722 20.997 -PNQ OB1 O OP -0.500 33.676 55.350 20.840 -PNQ OB2 O OP -0.500 33.717 57.660 19.962 -PNQ OB3 O O2 0.000 33.961 57.339 22.464 -PNQ BE BE BE 0.000 32.728 58.281 23.026 -PNQ F1 F F 0.000 31.479 57.470 23.358 -PNQ F2 F F 0.000 33.304 58.901 24.295 -PNQ F3 F F 0.000 32.428 59.285 21.903 +PNQ BE BE BE BE 4.00 32.773 58.141 22.826 +PNQ F1 F1 F F -1 31.608 57.119 22.773 +PNQ F2 F2 F F -1 32.896 58.692 24.270 +PNQ F3 F3 F F -1 32.476 59.318 21.861 +PNQ PB PB P P 0 34.076 56.752 21.053 +PNQ OB1 OB1 O O 0 33.436 55.380 21.128 +PNQ OB2 OB2 O OP -1 33.433 57.639 20.005 +PNQ OB3 OB3 O OP -1 34.179 57.424 22.409 +PNQ OA3 OA3 O O2 0 35.599 56.510 20.557 +PNQ PA PA P P 0 36.696 57.486 19.917 +PNQ OA1 OA1 O OP -1 36.519 57.485 18.443 +PNQ OA2 OA2 O O 0 36.654 58.793 20.622 +PNQ OE2 OE2 O O2 0 38.061 56.727 20.250 +PNQ NA3 NA3 N NH1 0 40.881 56.260 20.836 +PNQ CA2 CA2 C CH2 0 39.950 56.962 21.716 +PNQ CA1 CA1 C CH2 0 38.512 56.514 21.590 +PNQ C1 C1 C CR6 0 42.266 56.296 20.902 +PNQ C6 C6 C CR16 0 43.007 57.047 21.821 +PNQ C5 C5 C CR16 0 44.379 57.020 21.816 +PNQ C4 C4 C CR6 0 45.034 56.235 20.885 +PNQ C3 C3 C CR16 0 44.339 55.478 19.962 +PNQ C2 C2 C CR16 0 42.957 55.513 19.977 +PNQ N4 N4 N N30 2 46.425 56.207 20.878 +PNQ O4A O4A O O 0 47.059 55.283 21.409 +PNQ O4B O4B O O 0 47.089 57.082 20.303 +PNQ HNA1 HNA1 H H 0 40.533 55.772 20.189 +PNQ HA21 HA21 H H 0 39.996 57.926 21.524 +PNQ HA22 HA22 H H 0 40.232 56.831 22.650 +PNQ HA11 HA11 H H 0 38.443 55.557 21.811 +PNQ HA12 HA12 H H 0 37.951 57.024 22.218 +PNQ H6 H6 H H 0 42.564 57.584 22.457 +PNQ H5 H5 H H 0 44.863 57.533 22.441 +PNQ H3 H3 H H 0 44.793 54.946 19.331 +PNQ H2 H2 H H 0 42.475 54.997 19.348 loop_ _chem_comp_tree.comp_id @@ -60,85 +61,124 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -PNQ O4B n/a N4 START -PNQ N4 O4B C4 . -PNQ O4A N4 . . -PNQ C4 N4 C3 . -PNQ C5 C4 C6 . -PNQ H5 C5 . . -PNQ C6 C5 H6 . -PNQ H6 C6 . . -PNQ C3 C4 C2 . -PNQ H3 C3 . . -PNQ C2 C3 C1 . -PNQ H2 C2 . . -PNQ C1 C2 NA3 . -PNQ NA3 C1 CA2 . -PNQ HNA1 NA3 . . -PNQ CA2 NA3 CA1 . -PNQ HA21 CA2 . . -PNQ HA22 CA2 . . -PNQ CA1 CA2 OE2 . -PNQ HA11 CA1 . . -PNQ HA12 CA1 . . -PNQ OE2 CA1 PA . -PNQ PA OE2 OA3 . -PNQ OA1 PA . . -PNQ OA2 PA . . -PNQ OA3 PA PB . -PNQ PB OA3 OB3 . -PNQ OB1 PB . . -PNQ OB2 PB . . -PNQ OB3 PB BE . -PNQ BE OB3 F3 . -PNQ F1 BE . . -PNQ F2 BE . . -PNQ F3 BE . END -PNQ C1 C6 . ADD +PNQ O4B n/a N4 START +PNQ N4 O4B C4 . +PNQ O4A N4 . . +PNQ C4 N4 C3 . +PNQ C5 C4 C6 . +PNQ H5 C5 . . +PNQ C6 C5 H6 . +PNQ H6 C6 . . +PNQ C3 C4 C2 . +PNQ H3 C3 . . +PNQ C2 C3 C1 . +PNQ H2 C2 . . +PNQ C1 C2 NA3 . +PNQ NA3 C1 CA2 . +PNQ HNA1 NA3 . . +PNQ CA2 NA3 CA1 . +PNQ HA21 CA2 . . +PNQ HA22 CA2 . . +PNQ CA1 CA2 OE2 . +PNQ HA11 CA1 . . +PNQ HA12 CA1 . . +PNQ OE2 CA1 PA . +PNQ PA OE2 OA3 . +PNQ OA1 PA . . +PNQ OA2 PA . . +PNQ OA3 PA PB . +PNQ PB OA3 OB3 . +PNQ OB1 PB . . +PNQ OB2 PB . . +PNQ OB3 PB BE . +PNQ BE OB3 F3 . +PNQ F1 BE . . +PNQ F2 BE . . +PNQ F3 BE . END +PNQ C1 C6 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PNQ F1 F +PNQ F2 F +PNQ F3 F +PNQ PB P(OP)(O)3 +PNQ OB1 O(PO3) +PNQ OB2 O(PO3) +PNQ OB3 O(PO3) +PNQ OA3 O(PO3)2 +PNQ PA P(OC)(OP)(O)2 +PNQ OA1 O(PO3) +PNQ OA2 O(PO3) +PNQ OE2 O(CCHH)(PO3) +PNQ NA3 N(C[6a]C[6a]2)(CCHH)(H) +PNQ CA2 C(NC[6a]H)(CHHO)(H)2 +PNQ CA1 C(CHHN)(OP)(H)2 +PNQ C1 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|H<1>} +PNQ C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +PNQ C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +PNQ C4 C[6a](C[6a]C[6a]H)2(NOO){1|C<3>,2|H<1>} +PNQ C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +PNQ C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +PNQ N4 N(C[6a]C[6a]2)(O)2 +PNQ O4A O(NC[6a]O) +PNQ O4B O(NC[6a]O) +PNQ HNA1 H(NC[6a]C) +PNQ HA21 H(CCHN) +PNQ HA22 H(CCHN) +PNQ HA11 H(CCHO) +PNQ HA12 H(CCHO) +PNQ H6 H(C[6a]C[6a]2) +PNQ H5 H(C[6a]C[6a]2) +PNQ H3 H(C[6a]C[6a]2) +PNQ H2 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PNQ F1 BE single 1.765 0.020 1.765 0.020 -PNQ F2 BE single 1.765 0.020 1.765 0.020 -PNQ F3 BE single 1.765 0.020 1.765 0.020 -PNQ BE OB3 single 1.750 0.020 1.750 0.020 -PNQ OB1 PB deloc 1.510 0.020 1.510 0.020 -PNQ OB2 PB deloc 1.510 0.020 1.510 0.020 -PNQ OB3 PB single 1.610 0.020 1.610 0.020 -PNQ PB OA3 single 1.610 0.020 1.610 0.020 -PNQ OA3 PA single 1.610 0.020 1.610 0.020 -PNQ OA1 PA deloc 1.510 0.020 1.510 0.020 -PNQ OA2 PA deloc 1.510 0.020 1.510 0.020 -PNQ PA OE2 single 1.610 0.020 1.610 0.020 -PNQ OE2 CA1 single 1.426 0.020 1.426 0.020 -PNQ CA2 NA3 single 1.450 0.020 1.450 0.020 -PNQ NA3 C1 single 1.350 0.020 1.350 0.020 -PNQ HNA1 NA3 single 1.016 0.010 0.899 0.007 -PNQ CA1 CA2 single 1.524 0.020 1.524 0.020 -PNQ HA21 CA2 single 1.089 0.010 0.989 0.005 -PNQ HA22 CA2 single 1.089 0.010 0.989 0.005 -PNQ HA11 CA1 single 1.089 0.010 0.989 0.005 -PNQ HA12 CA1 single 1.089 0.010 0.989 0.005 -PNQ C1 C6 double 1.390 0.020 1.390 0.020 -PNQ C1 C2 single 1.390 0.020 1.390 0.020 -PNQ C6 C5 single 1.390 0.020 1.390 0.020 -PNQ H6 C6 single 1.082 0.013 0.975 0.010 -PNQ C5 C4 double 1.390 0.020 1.390 0.020 -PNQ H5 C5 single 1.082 0.013 0.975 0.010 -PNQ C3 C4 single 1.390 0.020 1.390 0.020 -PNQ C4 N4 single 1.400 0.020 1.400 0.020 -PNQ C2 C3 double 1.390 0.020 1.390 0.020 -PNQ H3 C3 single 1.082 0.013 0.975 0.010 -PNQ H2 C2 single 1.082 0.013 0.975 0.010 -PNQ O4A N4 double 1.220 0.020 1.220 0.020 -PNQ N4 O4B single 1.400 0.020 1.400 0.020 +PNQ BE F1 SINGLE n 1.55 0.03 1.55 0.03 +PNQ BE F2 SINGLE n 1.55 0.03 1.55 0.03 +PNQ BE F3 SINGLE n 1.55 0.03 1.55 0.03 +PNQ BE OB3 SINGLE n 1.63 0.03 1.63 0.03 +PNQ PB OB1 DOUBLE n 1.516 0.0200 1.516 0.0200 +PNQ PB OB2 SINGLE n 1.516 0.0200 1.516 0.0200 +PNQ PB OB3 SINGLE n 1.516 0.0200 1.516 0.0200 +PNQ PB OA3 SINGLE n 1.620 0.0143 1.620 0.0143 +PNQ OA3 PA SINGLE n 1.601 0.0120 1.601 0.0120 +PNQ PA OA1 SINGLE n 1.485 0.0100 1.485 0.0100 +PNQ PA OA2 DOUBLE n 1.485 0.0100 1.485 0.0100 +PNQ PA OE2 SINGLE n 1.592 0.0137 1.592 0.0137 +PNQ OE2 CA1 SINGLE n 1.421 0.0188 1.421 0.0188 +PNQ NA3 CA2 SINGLE n 1.454 0.0100 1.454 0.0100 +PNQ NA3 C1 SINGLE n 1.360 0.0152 1.360 0.0152 +PNQ CA2 CA1 SINGLE n 1.509 0.0127 1.509 0.0127 +PNQ C1 C6 DOUBLE y 1.390 0.0100 1.390 0.0100 +PNQ C1 C2 SINGLE y 1.390 0.0100 1.390 0.0100 +PNQ C6 C5 SINGLE y 1.372 0.0100 1.372 0.0100 +PNQ C5 C4 DOUBLE y 1.387 0.0132 1.387 0.0132 +PNQ C4 C3 SINGLE y 1.387 0.0132 1.387 0.0132 +PNQ C4 N4 SINGLE n 1.391 0.0200 1.391 0.0200 +PNQ C3 C2 DOUBLE y 1.383 0.0100 1.383 0.0100 +PNQ N4 O4A DOUBLE n 1.240 0.0200 1.240 0.0200 +PNQ N4 O4B DOUBLE n 1.240 0.0200 1.240 0.0200 +PNQ NA3 HNA1 SINGLE n 1.013 0.0120 0.877 0.0200 +PNQ CA2 HA21 SINGLE n 1.092 0.0100 0.984 0.0102 +PNQ CA2 HA22 SINGLE n 1.092 0.0100 0.984 0.0102 +PNQ CA1 HA11 SINGLE n 1.092 0.0100 0.984 0.0151 +PNQ CA1 HA12 SINGLE n 1.092 0.0100 0.984 0.0151 +PNQ C6 H6 SINGLE n 1.085 0.0150 0.945 0.0200 +PNQ C5 H5 SINGLE n 1.085 0.0150 0.942 0.0100 +PNQ C3 H3 SINGLE n 1.085 0.0150 0.942 0.0100 +PNQ C2 H2 SINGLE n 1.085 0.0150 0.945 0.0200 loop_ _chem_comp_angle.comp_id @@ -147,63 +187,63 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PNQ O4B N4 O4A 120.000 3.000 -PNQ O4B N4 C4 120.000 3.000 -PNQ O4A N4 C4 120.000 3.000 -PNQ N4 C4 C5 120.000 3.000 -PNQ N4 C4 C3 120.000 3.000 -PNQ C5 C4 C3 120.000 3.000 -PNQ C4 C5 H5 120.000 3.000 -PNQ C4 C5 C6 120.000 3.000 -PNQ H5 C5 C6 120.000 3.000 -PNQ C5 C6 H6 120.000 3.000 -PNQ C5 C6 C1 120.000 3.000 -PNQ H6 C6 C1 120.000 3.000 -PNQ C4 C3 H3 120.000 3.000 -PNQ C4 C3 C2 120.000 3.000 -PNQ H3 C3 C2 120.000 3.000 -PNQ C3 C2 H2 120.000 3.000 -PNQ C3 C2 C1 120.000 3.000 -PNQ H2 C2 C1 120.000 3.000 -PNQ C2 C1 NA3 120.000 3.000 -PNQ C2 C1 C6 120.000 3.000 -PNQ NA3 C1 C6 120.000 3.000 -PNQ C1 NA3 HNA1 120.000 3.000 -PNQ C1 NA3 CA2 120.000 3.000 -PNQ HNA1 NA3 CA2 118.500 3.000 -PNQ NA3 CA2 HA21 109.470 3.000 -PNQ NA3 CA2 HA22 109.470 3.000 -PNQ NA3 CA2 CA1 112.000 3.000 -PNQ HA21 CA2 HA22 107.900 3.000 -PNQ HA21 CA2 CA1 109.470 3.000 -PNQ HA22 CA2 CA1 109.470 3.000 -PNQ CA2 CA1 HA11 109.470 3.000 -PNQ CA2 CA1 HA12 109.470 3.000 -PNQ CA2 CA1 OE2 109.470 3.000 -PNQ HA11 CA1 HA12 107.900 3.000 -PNQ HA11 CA1 OE2 109.470 3.000 -PNQ HA12 CA1 OE2 109.470 3.000 -PNQ CA1 OE2 PA 120.500 3.000 -PNQ OE2 PA OA1 108.200 3.000 -PNQ OE2 PA OA2 108.200 3.000 -PNQ OE2 PA OA3 102.600 3.000 -PNQ OA1 PA OA2 119.900 3.000 -PNQ OA1 PA OA3 108.200 3.000 -PNQ OA2 PA OA3 108.200 3.000 -PNQ PA OA3 PB 120.500 3.000 -PNQ OA3 PB OB1 108.200 3.000 -PNQ OA3 PB OB2 108.200 3.000 -PNQ OA3 PB OB3 102.600 3.000 -PNQ OB1 PB OB2 119.900 3.000 -PNQ OB1 PB OB3 108.200 3.000 -PNQ OB2 PB OB3 108.200 3.000 -PNQ PB OB3 BE 120.000 3.000 -PNQ OB3 BE F1 120.000 3.000 -PNQ OB3 BE F2 120.000 3.000 -PNQ OB3 BE F3 120.000 3.000 -PNQ F1 BE F2 120.000 3.000 -PNQ F1 BE F3 120.000 3.000 -PNQ F2 BE F3 120.000 3.000 +PNQ BE OB3 PB 109.47 5.0 +PNQ OB1 PB OB2 112.609 3.00 +PNQ OB1 PB OB3 112.609 3.00 +PNQ OB1 PB OA3 106.004 3.00 +PNQ OB2 PB OB3 112.609 3.00 +PNQ OB2 PB OA3 106.004 3.00 +PNQ OB3 PB OA3 106.004 3.00 +PNQ PB OA3 PA 132.613 3.00 +PNQ OA3 PA OA1 109.053 3.00 +PNQ OA3 PA OA2 109.053 3.00 +PNQ OA3 PA OE2 100.260 3.00 +PNQ OA1 PA OA2 118.805 3.00 +PNQ OA1 PA OE2 108.662 3.00 +PNQ OA2 PA OE2 108.662 3.00 +PNQ PA OE2 CA1 119.008 2.40 +PNQ CA2 NA3 C1 123.770 1.50 +PNQ CA2 NA3 HNA1 119.727 3.00 +PNQ C1 NA3 HNA1 116.504 3.00 +PNQ NA3 CA2 CA1 111.841 3.00 +PNQ NA3 CA2 HA21 109.261 1.50 +PNQ NA3 CA2 HA22 109.261 1.50 +PNQ CA1 CA2 HA21 108.966 1.50 +PNQ CA1 CA2 HA22 108.966 1.50 +PNQ HA21 CA2 HA22 107.932 1.50 +PNQ OE2 CA1 CA2 109.008 3.00 +PNQ OE2 CA1 HA11 109.451 1.50 +PNQ OE2 CA1 HA12 109.451 1.50 +PNQ CA2 CA1 HA11 109.569 1.50 +PNQ CA2 CA1 HA12 109.569 1.50 +PNQ HA11 CA1 HA12 108.575 3.00 +PNQ NA3 C1 C6 120.433 2.78 +PNQ NA3 C1 C2 120.433 2.78 +PNQ C6 C1 C2 119.135 1.50 +PNQ C1 C6 C5 120.288 1.50 +PNQ C1 C6 H6 119.831 1.50 +PNQ C5 C6 H6 119.881 1.50 +PNQ C6 C5 C4 119.064 1.50 +PNQ C6 C5 H5 120.101 1.50 +PNQ C4 C5 H5 120.835 1.50 +PNQ C5 C4 C3 122.160 1.50 +PNQ C5 C4 N4 118.920 1.50 +PNQ C3 C4 N4 118.920 1.50 +PNQ C4 C3 C2 119.064 1.50 +PNQ C4 C3 H3 120.835 1.50 +PNQ C2 C3 H3 120.101 1.50 +PNQ C1 C2 C3 120.288 1.50 +PNQ C1 C2 H2 119.831 1.50 +PNQ C3 C2 H2 119.881 1.50 +PNQ C4 N4 O4A 121.163 3.00 +PNQ C4 N4 O4B 121.163 3.00 +PNQ O4A N4 O4B 116.351 3.00 +PNQ F1 BE F2 109.47 5.0 +PNQ F1 BE F3 109.47 5.0 +PNQ F1 BE OB3 109.47 5.0 +PNQ F2 BE F3 109.47 5.0 +PNQ F2 BE OB3 109.47 5.0 +PNQ F3 BE OB3 109.47 5.0 loop_ _chem_comp_tor.comp_id @@ -215,46 +255,73 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PNQ var_1 O4B N4 C4 C3 -179.068 20.000 1 -PNQ CONST_1 N4 C4 C5 C6 180.000 0.000 0 -PNQ CONST_2 C4 C5 C6 C1 0.000 0.000 0 -PNQ CONST_3 N4 C4 C3 C2 180.000 0.000 0 -PNQ CONST_4 C4 C3 C2 C1 0.000 0.000 0 -PNQ CONST_5 C3 C2 C1 NA3 180.000 0.000 0 -PNQ CONST_6 C2 C1 C6 C5 0.000 0.000 0 -PNQ var_2 C2 C1 NA3 CA2 -179.621 20.000 1 -PNQ var_3 C1 NA3 CA2 CA1 -166.760 20.000 3 -PNQ var_4 NA3 CA2 CA1 OE2 -53.062 20.000 3 -PNQ var_5 CA2 CA1 OE2 PA -140.729 20.000 1 -PNQ var_6 CA1 OE2 PA OA3 -45.873 20.000 1 -PNQ var_7 OE2 PA OA3 PB -174.197 20.000 1 -PNQ var_8 PA OA3 PB OB3 -111.564 20.000 1 -PNQ var_9 OA3 PB OB3 BE 151.515 20.000 1 -PNQ var_10 PB OB3 BE F3 -40.438 20.000 1 +PNQ sp3_sp3_1 CA2 CA1 OE2 PA 180.000 10.0 3 +PNQ sp2_sp3_1 C1 NA3 CA2 CA1 120.000 20.0 6 +PNQ sp2_sp2_1 C6 C1 NA3 CA2 180.000 5.0 2 +PNQ sp3_sp3_2 OE2 CA1 CA2 NA3 180.000 10.0 3 +PNQ const_0 NA3 C1 C6 C5 180.000 0.0 1 +PNQ const_1 NA3 C1 C2 C3 180.000 0.0 1 +PNQ const_2 C4 C5 C6 C1 0.000 0.0 1 +PNQ const_3 N4 C4 C5 C6 180.000 0.0 1 +PNQ const_4 C2 C3 C4 N4 180.000 0.0 1 +PNQ sp2_sp3_2 C5 C4 N4 O4A 150.000 20.0 6 +PNQ const_5 C1 C2 C3 C4 0.000 0.0 1 +PNQ sp3_sp3_3 PA OA3 PB OB1 60.000 10.0 3 +PNQ sp3_sp3_4 PB OA3 PA OA1 180.000 10.0 3 +PNQ sp3_sp3_5 CA1 OE2 PA OA3 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +PNQ chir_1 PB OA3 OB2 OB3 both +PNQ chir_2 PA OA3 OE2 OA1 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -PNQ plan-1 NA3 0.020 -PNQ plan-1 CA2 0.020 -PNQ plan-1 C1 0.020 -PNQ plan-1 HNA1 0.020 -PNQ plan-2 C1 0.020 -PNQ plan-2 NA3 0.020 -PNQ plan-2 C6 0.020 -PNQ plan-2 C2 0.020 -PNQ plan-2 C5 0.020 -PNQ plan-2 C4 0.020 -PNQ plan-2 C3 0.020 -PNQ plan-2 H6 0.020 -PNQ plan-2 H5 0.020 -PNQ plan-2 N4 0.020 -PNQ plan-2 H3 0.020 -PNQ plan-2 H2 0.020 +PNQ plan-1 C1 0.020 +PNQ plan-1 C2 0.020 +PNQ plan-1 C3 0.020 +PNQ plan-1 C4 0.020 +PNQ plan-1 C5 0.020 +PNQ plan-1 C6 0.020 +PNQ plan-1 H2 0.020 +PNQ plan-1 H3 0.020 +PNQ plan-1 H5 0.020 +PNQ plan-1 H6 0.020 +PNQ plan-1 N4 0.020 +PNQ plan-1 NA3 0.020 +PNQ plan-2 C1 0.020 +PNQ plan-2 CA2 0.020 PNQ plan-2 HNA1 0.020 -PNQ plan-3 N4 0.020 -PNQ plan-3 C4 0.020 -PNQ plan-3 O4A 0.020 -PNQ plan-3 O4B 0.020 +PNQ plan-2 NA3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PNQ ring-1 C1 YES +PNQ ring-1 C6 YES +PNQ ring-1 C5 YES +PNQ ring-1 C4 YES +PNQ ring-1 C3 YES +PNQ ring-1 C2 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PNQ acedrg 311 'dictionary generator' +PNQ 'acedrg_database' 12 'data source' +PNQ rdkit 2019.09.1 'Chemoinformatics tool' +PNQ servalcat 0.4.93 'optimization tool' +PNQ metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/POR.cif b/p/POR.cif index d511f0bf3..62d11b815 100644 --- a/p/POR.cif +++ b/p/POR.cif @@ -7,55 +7,56 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -POR POR 'PORPHYRIN FE(III) ' NON-POLYMER 37 25 . +POR POR "PORPHYRIN FE(III)" NON-POLYMER 36 24 . data_comp_POR loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -POR H3D H H 0.000 0.008 0.006 0.002 -POR C3D C CR15 0.000 -0.964 0.449 -0.175 -POR C2D C CR15 0.000 -1.272 1.767 -0.173 -POR H2D H H 0.000 -0.597 2.593 0.013 -POR C1D C CR5 0.000 -2.676 1.851 -0.470 -POR CHD C C1 0.000 -3.346 3.016 -0.807 -POR HHD H H 0.000 -2.803 3.915 -1.044 -POR C4D C CR5 0.000 -2.187 -0.241 -0.457 -POR CHA C C1 0.000 -2.275 -1.571 -0.854 -POR HHA H H 0.000 -1.395 -2.124 -1.137 -POR ND N NR5 0.000 -3.229 0.617 -0.366 -POR FE FE FE 0.000 -5.051 0.194 -0.124 -POR NA N NR5 0.000 -4.716 -1.602 -0.502 -POR C4A C CR5 0.000 -5.579 -2.656 -0.406 -POR C3A C CR15 0.000 -5.004 -3.838 -0.975 -POR H3A H H 0.000 -5.500 -4.788 -1.136 -POR C2A C CR15 0.000 -3.726 -3.536 -1.271 -POR H2A H H 0.000 -2.988 -4.193 -1.716 -POR C1A C CR5 0.000 -3.536 -2.171 -0.877 -POR NC N NR5 0.000 -5.547 1.958 -0.467 -POR C4C C CR5 0.000 -4.741 2.998 -0.833 -POR C3C C CR15 0.000 -5.522 4.137 -1.214 -POR H3C H H 0.000 -5.157 5.057 -1.653 -POR C2C C CR15 0.000 -6.801 3.837 -0.919 -POR H2C H H 0.000 -7.668 4.466 -1.077 -POR C1C C CR5 0.000 -6.786 2.519 -0.353 -POR CHC C C1 0.000 -7.914 1.945 0.236 -POR HHC H H 0.000 -8.837 2.492 0.318 -POR NB N NR5 0.000 -6.801 -0.220 0.446 -POR C4B C CR5 0.000 -7.806 0.646 0.713 -POR C3B C CR15 0.000 -8.757 0.010 1.582 -POR H3B H H 0.000 -9.559 0.487 2.132 -POR C2B C CR15 0.000 -8.446 -1.308 1.572 -POR H2B H H 0.000 -8.942 -2.098 2.122 -POR C1B C CR5 0.000 -7.324 -1.446 0.686 -POR CHB C C1 0.000 -6.839 -2.649 0.194 -POR HHB H H 0.000 -7.419 -3.553 0.272 +POR FE FE FE FE 2.00 23.411 35.815 16.707 +POR CHA CHA C C1 0 23.030 39.194 17.241 +POR CHB CHB C C1 0 21.004 35.168 19.081 +POR CHC CHC C C1 0 23.740 32.438 16.122 +POR CHD CHD C C1 0 25.766 36.464 14.281 +POR NA NA N NRD5 1 22.241 36.959 17.921 +POR C1A C1A C CR5 0 22.219 38.319 18.019 +POR C2A C2A C CR15 0 21.315 38.712 18.964 +POR C3A C3A C CR15 0 20.757 37.604 19.471 +POR C4A C4A C CR5 0 21.321 36.535 18.835 +POR NB NB N NRD5 -1 22.538 34.131 17.452 +POR C1B C1B C CR5 0 21.583 34.045 18.423 +POR C2B C2B C CR15 0 21.268 32.739 18.665 +POR C3B C3B C CR15 0 22.022 31.987 17.850 +POR C4B C4B C CR5 0 22.795 32.835 17.111 +POR NC NC N NRD5 1 24.531 34.674 15.443 +POR C1C C1C C CR5 0 24.550 33.313 15.342 +POR C2C C2C C CR15 0 25.451 32.920 14.394 +POR C3C C3C C CR15 0 26.008 34.029 13.887 +POR C4C C4C C CR5 0 25.448 35.097 14.526 +POR ND ND N NRD5 -1 24.234 37.501 15.912 +POR C1D C1D C CR5 0 25.186 37.587 14.939 +POR C2D C2D C CR15 0 25.497 38.894 14.693 +POR C3D C3D C CR15 0 24.744 39.645 15.507 +POR C4D C4D C CR5 0 23.974 38.797 16.250 +POR HHA HHA H H 0 22.933 40.124 17.395 +POR HHB HHB H H 0 20.349 34.990 19.743 +POR HHC HHC H H 0 23.838 31.508 15.968 +POR HHD HHD H H 0 26.422 36.642 13.620 +POR H2A H2A H H 0 21.112 39.597 19.221 +POR H3A H3A H H 0 20.096 37.578 20.144 +POR H2B H2B H H 0 20.639 32.414 19.288 +POR H3B H3B H H 0 22.011 31.045 17.804 +POR H2C H2C H H 0 25.651 32.036 14.135 +POR H3C H3C H H 0 26.667 34.054 13.212 +POR H2D H2D H H 0 26.124 39.218 14.067 +POR H3D H3D H H 0 24.752 40.587 15.551 loop_ _chem_comp_tree.comp_id @@ -66,102 +67,144 @@ _chem_comp_tree.connect_type POR H3D n/a C3D START POR C3D H3D C4D . POR C2D C3D C1D . -POR H2D C2D . . +POR H2D C2D . . POR C1D C2D CHD . POR CHD C1D HHD . -POR HHD CHD . . -POR C4D C3D ND . +POR HHD CHD . . +POR C4D C3D ND . POR CHA C4D HHA . -POR HHA CHA . . -POR ND C4D FE . -POR FE ND NB . -POR NA FE C4A . -POR C4A NA C3A . +POR HHA CHA . . +POR ND C4D FE . +POR FE ND NB . +POR NA FE C4A . +POR C4A NA C3A . POR C3A C4A C2A . -POR H3A C3A . . +POR H3A C3A . . POR C2A C3A C1A . -POR H2A C2A . . -POR C1A C2A . . -POR NC FE C4C . -POR C4C NC C3C . +POR H2A C2A . . +POR C1A C2A . . +POR NC FE C4C . +POR C4C NC C3C . POR C3C C4C C2C . -POR H3C C3C . . +POR H3C C3C . . POR C2C C3C C1C . -POR H2C C2C . . +POR H2C C2C . . POR C1C C2C CHC . POR CHC C1C HHC . -POR HHC CHC . . -POR NB FE C4B . -POR C4B NB C3B . +POR HHC CHC . . +POR NB FE C4B . +POR C4B NB C3B . POR C3B C4B C2B . -POR H3B C3B . . +POR H3B C3B . . POR C2B C3B C1B . -POR H2B C2B . . +POR H2B C2B . . POR C1B C2B CHB . POR CHB C1B HHB . -POR HHB CHB . END -POR CHA C1A . ADD -POR CHB C4A . ADD -POR CHC C4B . ADD -POR CHD C4C . ADD -POR NA C1A . ADD -POR NB C1B . ADD -POR NC C1C . ADD -POR ND C1D . ADD +POR HHB CHB . END +POR CHA C1A . ADD +POR CHB C4A . ADD +POR CHC C4B . ADD +POR CHD C4C . ADD +POR NA C1A . ADD +POR NB C1B . ADD +POR NC C1C . ADD +POR ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +POR CHA C(C[5a]C[5a]N[5a])2(H) +POR CHB C(C[5a]C[5a]N[5a])2(H) +POR CHC C(C[5a]C[5a]N[5a])2(H) +POR CHD C(C[5a]C[5a]N[5a])2(H) +POR NA N[5a](C[5a]C[5a]C)2{2|H<1>} +POR C1A C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +POR C2A C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +POR C3A C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +POR C4A C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +POR NB N[5a](C[5a]C[5a]C)2{2|H<1>} +POR C1B C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +POR C2B C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +POR C3B C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +POR C4B C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +POR NC N[5a](C[5a]C[5a]C)2{2|H<1>} +POR C1C C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +POR C2C C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +POR C3C C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +POR C4C C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +POR ND N[5a](C[5a]C[5a]C)2{2|H<1>} +POR C1D C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +POR C2D C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +POR C3D C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +POR C4D C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +POR HHA H(CC[5a]2) +POR HHB H(CC[5a]2) +POR HHC H(CC[5a]2) +POR HHD H(CC[5a]2) +POR H2A H(C[5a]C[5a]2) +POR H3A H(C[5a]C[5a]2) +POR H2B H(C[5a]C[5a]2) +POR H3B H(C[5a]C[5a]2) +POR H2C H(C[5a]C[5a]2) +POR H3C H(C[5a]C[5a]2) +POR H2D H(C[5a]C[5a]2) +POR H3D H(C[5a]C[5a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -POR NA FE single 2.090 0.020 2.090 0.020 -POR NB FE single 2.090 0.020 2.090 0.020 -POR NC FE single 2.090 0.020 2.090 0.020 -POR FE ND single 2.090 0.020 2.090 0.020 -POR CHA C1A double 1.483 0.020 1.483 0.020 -POR CHA C4D single 1.483 0.020 1.483 0.020 -POR HHA CHA single 1.082 0.013 0.975 0.010 -POR CHB C4A single 1.483 0.020 1.483 0.020 -POR CHB C1B double 1.483 0.020 1.483 0.020 -POR HHB CHB single 1.082 0.013 0.975 0.010 -POR CHC C4B double 1.483 0.020 1.483 0.020 -POR CHC C1C single 1.483 0.020 1.483 0.020 -POR HHC CHC single 1.082 0.013 0.975 0.010 -POR CHD C4C double 1.483 0.020 1.483 0.020 -POR CHD C1D single 1.483 0.020 1.483 0.020 -POR HHD CHD single 1.082 0.013 0.975 0.010 -POR NA C1A single 1.337 0.020 1.337 0.020 -POR C4A NA double 1.337 0.020 1.337 0.020 -POR C1A C2A single 1.387 0.020 1.387 0.020 -POR C2A C3A double 1.380 0.020 1.380 0.020 -POR H2A C2A single 1.082 0.013 0.975 0.010 -POR C3A C4A single 1.387 0.020 1.387 0.020 -POR H3A C3A single 1.082 0.013 0.975 0.010 -POR NB C1B single 1.337 0.020 1.337 0.020 -POR C4B NB single 1.337 0.020 1.337 0.020 -POR C1B C2B single 1.387 0.020 1.387 0.020 -POR C2B C3B double 1.380 0.020 1.380 0.020 -POR H2B C2B single 1.082 0.013 0.975 0.010 -POR C3B C4B single 1.387 0.020 1.387 0.020 -POR H3B C3B single 1.082 0.013 0.975 0.010 -POR NC C1C double 1.337 0.020 1.337 0.020 -POR C4C NC single 1.337 0.020 1.337 0.020 -POR C1C C2C single 1.387 0.020 1.387 0.020 -POR C2C C3C double 1.380 0.020 1.380 0.020 -POR H2C C2C single 1.082 0.013 0.975 0.010 -POR C3C C4C single 1.387 0.020 1.387 0.020 -POR H3C C3C single 1.082 0.013 0.975 0.010 -POR ND C1D single 1.337 0.020 1.337 0.020 -POR ND C4D single 1.337 0.020 1.337 0.020 -POR C1D C2D double 1.387 0.020 1.387 0.020 -POR C2D C3D single 1.380 0.020 1.380 0.020 -POR H2D C2D single 1.082 0.013 0.975 0.010 -POR C4D C3D double 1.387 0.020 1.387 0.020 -POR C3D H3D single 1.082 0.013 0.975 0.010 +POR FE NA SINGLE n 1.99 0.03 1.99 0.03 +POR FE NB SINGLE n 1.99 0.03 1.99 0.03 +POR FE NC SINGLE n 1.99 0.03 1.99 0.03 +POR FE ND SINGLE n 1.99 0.03 1.99 0.03 +POR CHA C1A DOUBLE n 1.434 0.0200 1.434 0.0200 +POR CHA C4D SINGLE n 1.434 0.0200 1.434 0.0200 +POR CHB C4A SINGLE n 1.434 0.0200 1.434 0.0200 +POR CHB C1B DOUBLE n 1.434 0.0200 1.434 0.0200 +POR CHC C4B DOUBLE n 1.434 0.0200 1.434 0.0200 +POR CHC C1C SINGLE n 1.434 0.0200 1.434 0.0200 +POR CHD C4C DOUBLE n 1.434 0.0200 1.434 0.0200 +POR CHD C1D SINGLE n 1.434 0.0200 1.434 0.0200 +POR NA C1A SINGLE y 1.353 0.0200 1.353 0.0200 +POR NA C4A DOUBLE y 1.353 0.0200 1.353 0.0200 +POR C1A C2A SINGLE y 1.370 0.0200 1.370 0.0200 +POR C2A C3A DOUBLE y 1.351 0.0167 1.351 0.0167 +POR C3A C4A SINGLE y 1.370 0.0200 1.370 0.0200 +POR NB C1B SINGLE y 1.353 0.0200 1.353 0.0200 +POR NB C4B SINGLE y 1.353 0.0200 1.353 0.0200 +POR C1B C2B SINGLE y 1.370 0.0200 1.370 0.0200 +POR C2B C3B DOUBLE y 1.351 0.0167 1.351 0.0167 +POR C3B C4B SINGLE y 1.370 0.0200 1.370 0.0200 +POR NC C1C DOUBLE y 1.353 0.0200 1.353 0.0200 +POR NC C4C SINGLE y 1.353 0.0200 1.353 0.0200 +POR C1C C2C SINGLE y 1.370 0.0200 1.370 0.0200 +POR C2C C3C DOUBLE y 1.351 0.0167 1.351 0.0167 +POR C3C C4C SINGLE y 1.370 0.0200 1.370 0.0200 +POR ND C1D SINGLE y 1.353 0.0200 1.353 0.0200 +POR ND C4D SINGLE y 1.353 0.0200 1.353 0.0200 +POR C1D C2D DOUBLE y 1.370 0.0200 1.370 0.0200 +POR C2D C3D SINGLE y 1.351 0.0167 1.351 0.0167 +POR C3D C4D DOUBLE y 1.370 0.0200 1.370 0.0200 +POR CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +POR CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +POR CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +POR CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +POR C2A H2A SINGLE n 1.085 0.0150 0.943 0.0139 +POR C3A H3A SINGLE n 1.085 0.0150 0.943 0.0139 +POR C2B H2B SINGLE n 1.085 0.0150 0.943 0.0139 +POR C3B H3B SINGLE n 1.085 0.0150 0.943 0.0139 +POR C2C H2C SINGLE n 1.085 0.0150 0.943 0.0139 +POR C3C H3C SINGLE n 1.085 0.0150 0.943 0.0139 +POR C2D H2D SINGLE n 1.085 0.0150 0.943 0.0139 +POR C3D H3D SINGLE n 1.085 0.0150 0.943 0.0139 loop_ _chem_comp_angle.comp_id @@ -170,84 +213,84 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -POR H3D C3D C2D 126.000 3.000 -POR H3D C3D C4D 126.000 3.000 -POR C2D C3D C4D 108.000 3.000 -POR C3D C2D H2D 126.000 3.000 -POR C3D C2D C1D 108.000 3.000 -POR H2D C2D C1D 126.000 3.000 -POR C2D C1D CHD 108.000 3.000 -POR C2D C1D ND 108.000 3.000 -POR CHD C1D ND 108.000 3.000 -POR C1D CHD HHD 120.000 3.000 -POR C1D CHD C4C 120.000 3.000 -POR HHD CHD C4C 120.000 3.000 -POR C3D C4D CHA 108.000 3.000 -POR C3D C4D ND 108.000 3.000 -POR CHA C4D ND 108.000 3.000 -POR C4D CHA HHA 120.000 3.000 -POR C4D CHA C1A 120.000 3.000 -POR HHA CHA C1A 120.000 3.000 -POR C4D ND FE 126.000 3.000 -POR C4D ND C1D 108.000 3.000 -POR FE ND C1D 126.000 3.000 -POR ND FE NA 90.000 3.000 -POR ND FE NC 90.000 3.000 -POR ND FE NB 180.000 3.000 -POR NA FE NC 144.000 3.000 -POR NA FE NB 90.000 3.000 -POR NC FE NB 90.000 3.000 -POR FE NA C4A 126.000 3.000 -POR FE NA C1A 126.000 3.000 -POR C4A NA C1A 108.000 3.000 -POR NA C4A C3A 108.000 3.000 -POR NA C4A CHB 108.000 3.000 -POR C3A C4A CHB 108.000 3.000 -POR C4A C3A H3A 126.000 3.000 -POR C4A C3A C2A 108.000 3.000 -POR H3A C3A C2A 126.000 3.000 -POR C3A C2A H2A 126.000 3.000 -POR C3A C2A C1A 108.000 3.000 -POR H2A C2A C1A 126.000 3.000 -POR C2A C1A CHA 108.000 3.000 -POR C2A C1A NA 108.000 3.000 -POR CHA C1A NA 108.000 3.000 -POR FE NC C4C 126.000 3.000 -POR FE NC C1C 126.000 3.000 -POR C4C NC C1C 108.000 3.000 -POR NC C4C C3C 108.000 3.000 -POR NC C4C CHD 108.000 3.000 -POR C3C C4C CHD 108.000 3.000 -POR C4C C3C H3C 126.000 3.000 -POR C4C C3C C2C 108.000 3.000 -POR H3C C3C C2C 126.000 3.000 -POR C3C C2C H2C 126.000 3.000 -POR C3C C2C C1C 108.000 3.000 -POR H2C C2C C1C 126.000 3.000 -POR C2C C1C CHC 108.000 3.000 -POR C2C C1C NC 108.000 3.000 -POR CHC C1C NC 108.000 3.000 -POR C1C CHC HHC 120.000 3.000 -POR C1C CHC C4B 120.000 3.000 -POR HHC CHC C4B 120.000 3.000 -POR FE NB C4B 126.000 3.000 -POR FE NB C1B 126.000 3.000 -POR C4B NB C1B 108.000 3.000 -POR NB C4B C3B 108.000 3.000 -POR NB C4B CHC 108.000 3.000 -POR C3B C4B CHC 108.000 3.000 -POR C4B C3B H3B 126.000 3.000 -POR C4B C3B C2B 108.000 3.000 -POR H3B C3B C2B 126.000 3.000 -POR C3B C2B H2B 126.000 3.000 -POR C3B C2B C1B 108.000 3.000 -POR H2B C2B C1B 126.000 3.000 -POR C2B C1B CHB 108.000 3.000 -POR C2B C1B NB 108.000 3.000 -POR CHB C1B NB 108.000 3.000 -POR C1B CHB HHB 120.000 3.000 -POR C1B CHB C4A 120.000 3.000 -POR HHB CHB C4A 120.000 3.000 +POR FE NA C1A 127.2495 5.0 +POR FE NA C4A 127.2495 5.0 +POR FE NB C1B 127.2495 5.0 +POR FE NB C4B 127.2495 5.0 +POR FE NC C1C 127.2495 5.0 +POR FE NC C4C 127.2495 5.0 +POR FE ND C1D 127.2495 5.0 +POR FE ND C4D 127.2495 5.0 +POR C1A CHA C4D 124.237 3.00 +POR C1A CHA HHA 117.882 3.00 +POR C4D CHA HHA 117.882 3.00 +POR C4A CHB C1B 124.237 3.00 +POR C4A CHB HHB 117.882 3.00 +POR C1B CHB HHB 117.882 3.00 +POR C4B CHC C1C 124.237 3.00 +POR C4B CHC HHC 117.882 3.00 +POR C1C CHC HHC 117.882 3.00 +POR C4C CHD C1D 124.237 3.00 +POR C4C CHD HHD 117.882 3.00 +POR C1D CHD HHD 117.882 3.00 +POR C1A NA C4A 105.501 3.00 +POR CHA C1A NA 122.329 3.00 +POR CHA C1A C2A 128.518 3.00 +POR NA C1A C2A 109.152 2.03 +POR C1A C2A C3A 108.097 3.00 +POR C1A C2A H2A 126.548 1.50 +POR C3A C2A H2A 125.355 1.50 +POR C2A C3A C4A 108.097 3.00 +POR C2A C3A H3A 125.355 1.50 +POR C4A C3A H3A 126.548 1.50 +POR CHB C4A NA 122.329 3.00 +POR CHB C4A C3A 128.518 3.00 +POR NA C4A C3A 109.152 2.03 +POR C1B NB C4B 105.501 3.00 +POR CHB C1B NB 122.329 3.00 +POR CHB C1B C2B 128.518 3.00 +POR NB C1B C2B 109.152 2.03 +POR C1B C2B C3B 108.097 3.00 +POR C1B C2B H2B 126.548 1.50 +POR C3B C2B H2B 125.355 1.50 +POR C2B C3B C4B 108.097 3.00 +POR C2B C3B H3B 125.355 1.50 +POR C4B C3B H3B 126.548 1.50 +POR CHC C4B NB 122.329 3.00 +POR CHC C4B C3B 128.518 3.00 +POR NB C4B C3B 109.152 2.03 +POR C1C NC C4C 105.501 3.00 +POR CHC C1C NC 122.329 3.00 +POR CHC C1C C2C 128.518 3.00 +POR NC C1C C2C 109.152 2.03 +POR C1C C2C C3C 108.097 3.00 +POR C1C C2C H2C 126.548 1.50 +POR C3C C2C H2C 125.355 1.50 +POR C2C C3C C4C 108.097 3.00 +POR C2C C3C H3C 125.355 1.50 +POR C4C C3C H3C 126.548 1.50 +POR CHD C4C NC 122.329 3.00 +POR CHD C4C C3C 128.518 3.00 +POR NC C4C C3C 109.152 2.03 +POR C1D ND C4D 105.501 3.00 +POR CHD C1D ND 122.329 3.00 +POR CHD C1D C2D 128.518 3.00 +POR ND C1D C2D 109.152 2.03 +POR C1D C2D C3D 108.097 3.00 +POR C1D C2D H2D 126.548 1.50 +POR C3D C2D H2D 125.355 1.50 +POR C2D C3D C4D 108.097 3.00 +POR C2D C3D H3D 125.355 1.50 +POR C4D C3D H3D 126.548 1.50 +POR CHA C4D ND 122.329 3.00 +POR CHA C4D C3D 128.518 3.00 +POR ND C4D C3D 109.152 2.03 +POR NC FE ND 89.93 5.67 +POR NC FE NB 89.93 5.67 +POR NC FE NA 175.1 7.51 +POR ND FE NB 175.1 7.51 +POR ND FE NA 89.93 5.67 +POR NB FE NA 89.93 5.67 loop_ _chem_comp_tor.comp_id @@ -259,120 +302,142 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -POR CONST_1 H3D C3D C2D C1D 180.000 0.000 0 -POR CONST_2 C3D C2D C1D CHD 180.000 0.000 0 -POR var_1 C2D C1D CHD C4C 180.000 20.000 1 -POR var_2 C1D CHD C4C NC 0.000 20.000 1 -POR CONST_3 H3D C3D C4D ND 180.000 0.000 0 -POR var_3 C3D C4D CHA C1A 180.000 20.000 1 -POR var_4 C4D CHA C1A C2A 180.000 20.000 1 -POR CONST_4 C3D C4D ND FE -150.000 0.000 0 -POR CONST_5 C4D ND C1D C2D -30.000 0.000 0 -POR var_5 C4D ND FE NA 0.000 20.000 1 -POR var_6 C1A NA FE ND 0.000 20.000 1 -POR CONST_6 FE NA C1A C2A 180.000 0.000 0 -POR CONST_7 FE NA C4A C3A 180.000 0.000 0 -POR CONST_8 NA C4A C3A C2A 0.000 0.000 0 -POR CONST_9 C4A C3A C2A C1A 0.000 0.000 0 -POR CONST_10 C3A C2A C1A CHA 180.000 0.000 0 -POR var_7 C4C NC FE ND 0.000 20.000 1 -POR CONST_11 FE NC C1C C2C 180.000 0.000 0 -POR CONST_12 FE NC C4C C3C 180.000 0.000 0 -POR CONST_13 NC C4C C3C C2C 0.000 0.000 0 -POR CONST_14 C4C C3C C2C C1C 0.000 0.000 0 -POR CONST_15 C3C C2C C1C CHC 180.000 0.000 0 -POR var_8 C2C C1C CHC C4B 180.000 20.000 1 -POR var_9 C1C CHC C4B NB 0.000 20.000 1 -POR var_10 C1B NB FE NA 0.000 20.000 1 -POR CONST_16 FE NB C1B C2B 150.000 0.000 0 -POR CONST_17 FE NB C4B C3B -150.000 0.000 0 -POR CONST_18 NB C4B C3B C2B 0.000 0.000 0 -POR CONST_19 C4B C3B C2B C1B 0.000 0.000 0 -POR CONST_20 C3B C2B C1B CHB 180.000 0.000 0 -POR var_11 C2B C1B CHB C4A 180.000 20.000 1 -POR var_12 C1B CHB C4A NA 0.000 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -POR chir_01 FE ND NB NA cross5 . NC . . . +POR sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +POR sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +POR const_0 CHB C1B C2B C3B 180.000 0.0 1 +POR const_1 C1B C2B C3B C4B 0.000 0.0 1 +POR const_2 C2B C3B C4B CHC 180.000 0.0 1 +POR const_3 CHC C1C NC C4C 180.000 0.0 1 +POR const_4 CHD C4C NC C1C 180.000 0.0 1 +POR const_5 CHC C1C C2C C3C 180.000 0.0 1 +POR const_6 C1C C2C C3C C4C 0.000 0.0 1 +POR const_7 C2C C3C C4C CHD 180.000 0.0 1 +POR const_8 CHD C1D ND C4D 180.000 0.0 1 +POR const_9 CHA C4D ND C1D 180.000 0.0 1 +POR sp2_sp2_3 NB C1B CHB C4A 0.000 5.0 2 +POR sp2_sp2_4 NA C4A CHB C1B 0.000 5.0 2 +POR const_10 CHD C1D C2D C3D 180.000 0.0 1 +POR const_11 C1D C2D C3D C4D 0.000 0.0 1 +POR const_12 C2D C3D C4D CHA 180.000 0.0 1 +POR sp2_sp2_5 NB C4B CHC C1C 0.000 5.0 2 +POR sp2_sp2_6 NC C1C CHC C4B 0.000 5.0 2 +POR sp2_sp2_7 NC C4C CHD C1D 0.000 5.0 2 +POR sp2_sp2_8 ND C1D CHD C4C 0.000 5.0 2 +POR const_13 CHA C1A NA C4A 180.000 0.0 1 +POR const_14 CHB C4A NA C1A 180.000 0.0 1 +POR const_15 CHA C1A C2A C3A 180.000 0.0 1 +POR const_16 C1A C2A C3A C4A 0.000 0.0 1 +POR const_17 C2A C3A C4A CHB 180.000 0.0 1 +POR const_18 CHB C1B NB C4B 180.000 0.0 1 +POR const_19 CHC C4B NB C1B 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -POR plan-1 CHA 0.020 -POR plan-1 C1A 0.020 -POR plan-1 C4D 0.020 -POR plan-1 HHA 0.020 -POR plan-2 CHB 0.020 -POR plan-2 C4A 0.020 -POR plan-2 C1B 0.020 -POR plan-2 HHB 0.020 -POR plan-3 CHC 0.020 -POR plan-3 C4B 0.020 -POR plan-3 C1C 0.020 -POR plan-3 HHC 0.020 -POR plan-4 CHD 0.020 -POR plan-4 C4C 0.020 -POR plan-4 C1D 0.020 -POR plan-4 HHD 0.020 -POR plan-5 NA 0.020 -POR plan-5 FE 0.020 -POR plan-5 C1A 0.020 -POR plan-5 C4A 0.020 -POR plan-5 C2A 0.020 -POR plan-5 C3A 0.020 -POR plan-5 CHA 0.020 -POR plan-5 H2A 0.020 -POR plan-5 H3A 0.020 -POR plan-5 CHB 0.020 -POR plan-5 HHA 0.020 -POR plan-5 HHB 0.020 -POR plan-6 NB 0.020 -POR plan-6 FE 0.020 -POR plan-6 C1B 0.020 -POR plan-6 C4B 0.020 -POR plan-6 C2B 0.020 -POR plan-6 C3B 0.020 -POR plan-6 CHB 0.020 -POR plan-6 H2B 0.020 -POR plan-6 H3B 0.020 -POR plan-6 CHC 0.020 -POR plan-6 HHB 0.020 -POR plan-6 HHC 0.020 -POR plan-7 NC 0.020 -POR plan-7 FE 0.020 -POR plan-7 C1C 0.020 -POR plan-7 C4C 0.020 -POR plan-7 C2C 0.020 -POR plan-7 C3C 0.020 -POR plan-7 CHC 0.020 -POR plan-7 H2C 0.020 -POR plan-7 H3C 0.020 -POR plan-7 CHD 0.020 -POR plan-7 HHC 0.020 -POR plan-7 HHD 0.020 -POR plan-8 ND 0.020 -POR plan-8 FE 0.020 -POR plan-8 C1D 0.020 -POR plan-8 C4D 0.020 -POR plan-8 C2D 0.020 -POR plan-8 C3D 0.020 -POR plan-8 CHD 0.020 -POR plan-8 H2D 0.020 -POR plan-8 H3D 0.020 -POR plan-8 CHA 0.020 -POR plan-8 HHD 0.020 -POR plan-8 HHA 0.020 +POR plan-9 FE 0.060 +POR plan-9 NA 0.060 +POR plan-9 C1A 0.060 +POR plan-9 C4A 0.060 +POR plan-10 FE 0.060 +POR plan-10 NB 0.060 +POR plan-10 C1B 0.060 +POR plan-10 C4B 0.060 +POR plan-11 FE 0.060 +POR plan-11 NC 0.060 +POR plan-11 C1C 0.060 +POR plan-11 C4C 0.060 +POR plan-12 FE 0.060 +POR plan-12 ND 0.060 +POR plan-12 C1D 0.060 +POR plan-12 C4D 0.060 +POR plan-1 C1B 0.020 +POR plan-1 C2B 0.020 +POR plan-1 C3B 0.020 +POR plan-1 C4B 0.020 +POR plan-1 CHB 0.020 +POR plan-1 CHC 0.020 +POR plan-1 H2B 0.020 +POR plan-1 H3B 0.020 +POR plan-1 NB 0.020 +POR plan-2 C1C 0.020 +POR plan-2 C2C 0.020 +POR plan-2 C3C 0.020 +POR plan-2 C4C 0.020 +POR plan-2 CHC 0.020 +POR plan-2 CHD 0.020 +POR plan-2 H2C 0.020 +POR plan-2 H3C 0.020 +POR plan-2 NC 0.020 +POR plan-3 C1D 0.020 +POR plan-3 C2D 0.020 +POR plan-3 C3D 0.020 +POR plan-3 C4D 0.020 +POR plan-3 CHA 0.020 +POR plan-3 CHD 0.020 +POR plan-3 H2D 0.020 +POR plan-3 H3D 0.020 +POR plan-3 ND 0.020 +POR plan-4 C1A 0.020 +POR plan-4 C2A 0.020 +POR plan-4 C3A 0.020 +POR plan-4 C4A 0.020 +POR plan-4 CHA 0.020 +POR plan-4 CHB 0.020 +POR plan-4 H2A 0.020 +POR plan-4 H3A 0.020 +POR plan-4 NA 0.020 +POR plan-5 C1A 0.020 +POR plan-5 C4D 0.020 +POR plan-5 CHA 0.020 +POR plan-5 HHA 0.020 +POR plan-6 C1B 0.020 +POR plan-6 C4A 0.020 +POR plan-6 CHB 0.020 +POR plan-6 HHB 0.020 +POR plan-7 C1C 0.020 +POR plan-7 C4B 0.020 +POR plan-7 CHC 0.020 +POR plan-7 HHC 0.020 +POR plan-8 C1D 0.020 +POR plan-8 C4C 0.020 +POR plan-8 CHD 0.020 +POR plan-8 HHD 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +POR ring-1 NB YES +POR ring-1 C1B YES +POR ring-1 C2B YES +POR ring-1 C3B YES +POR ring-1 C4B YES +POR ring-2 NC YES +POR ring-2 C1C YES +POR ring-2 C2C YES +POR ring-2 C3C YES +POR ring-2 C4C YES +POR ring-3 ND YES +POR ring-3 C1D YES +POR ring-3 C2D YES +POR ring-3 C3D YES +POR ring-3 C4D YES +POR ring-4 NA YES +POR ring-4 C1A YES +POR ring-4 C2A YES +POR ring-4 C3A YES +POR ring-4 C4A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +POR acedrg 311 'dictionary generator' +POR 'acedrg_database' 12 'data source' +POR rdkit 2019.09.1 'Chemoinformatics tool' +POR servalcat 0.4.93 'optimization tool' +POR metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/PT2.cif b/p/PT2.cif index 391013e6d..e60ff7bd7 100644 --- a/p/PT2.cif +++ b/p/PT2.cif @@ -7,51 +7,52 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PT2 PT2 '"[ethane-1,2-diaminato(2-)-kappa~2~N' NON-POLYMER 33 19 . +PT2 PT2 "[ethane-1,2-diaminato(2-)-kappa~2~N,N'](1,10-phenanthroline-kappa~2~N~1~,N~10~)platinum(2+)" NON-POLYMER 32 18 . data_comp_PT2 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PT2 HN18 H H 0.000 -2.176 -0.046 -2.579 -PT2 N18 N NH1 0.000 -2.295 -0.095 -1.577 -PT2 C17 C CH2 0.000 -3.534 -0.232 -0.694 -PT2 H117 H H 0.000 -3.723 -1.306 -0.637 -PT2 H217 H H 0.000 -4.337 0.248 -1.257 -PT2 C16 C CH2 0.000 -3.478 0.355 0.722 -PT2 H116 H H 0.000 -4.408 0.052 1.208 -PT2 H216 H H 0.000 -3.472 1.440 0.596 -PT2 N15 N NH1 0.000 -2.284 -0.068 1.588 -PT2 HN15 H H 0.000 -2.186 -0.281 2.570 -PT2 PT PT PT 0.000 -0.937 -0.043 -0.002 -PT2 N10 N NR6 1.000 0.385 1.550 -0.017 -PT2 C9 C CR16 0.000 0.385 2.829 -0.031 -PT2 H9 H H 0.000 -0.561 3.357 -0.039 -PT2 C8 C CR16 0.000 1.573 3.561 -0.036 -PT2 H8 H H 0.000 1.559 4.644 -0.048 -PT2 C14 C CR66 0.000 1.523 0.761 -0.009 -PT2 C13 C CR66 0.000 2.748 1.472 -0.009 -PT2 C7 C CR16 0.000 2.755 2.875 -0.025 -PT2 H7 H H 0.000 3.695 3.413 -0.029 -PT2 C6 C CR16 0.000 3.977 0.771 0.007 -PT2 H6 H H 0.000 4.905 1.329 0.012 -PT2 C11 C CR66 0.000 1.566 -0.703 0.003 -PT2 N1 N NR6 1.000 0.475 -1.556 0.009 -PT2 C12 C CR66 0.000 2.829 -1.343 0.010 -PT2 C5 C CR16 0.000 4.016 -0.572 0.016 -PT2 H5 H H 0.000 4.975 -1.075 0.028 -PT2 C4 C CR16 0.000 2.917 -2.744 0.014 -PT2 H4 H H 0.000 3.886 -3.227 0.015 -PT2 C3 C CR16 0.000 1.776 -3.496 0.017 -PT2 H3 H H 0.000 1.824 -4.578 0.019 -PT2 C2 C CR16 0.000 0.548 -2.834 0.017 -PT2 H2 H H 0.000 -0.366 -3.415 0.024 +PT2 PT PT PT PT 2.00 1.970 18.536 4.335 +PT2 N1 N1 N NRD6 1 1.933 16.819 3.243 +PT2 C2 C2 C CR16 0 1.870 16.607 1.937 +PT2 C3 C3 C CR16 0 1.854 15.331 1.356 +PT2 C4 C4 C CR16 0 1.906 14.242 2.166 +PT2 C5 C5 C CR16 0 2.033 13.316 4.479 +PT2 C6 C6 C CR16 0 2.098 13.526 5.805 +PT2 C7 C7 C CR16 0 2.178 15.124 7.720 +PT2 C8 C8 C CR16 0 2.186 16.411 8.155 +PT2 C9 C9 C CR16 0 2.127 17.444 7.209 +PT2 N10 N10 N NRD6 1 2.064 17.241 5.902 +PT2 C11 C11 C CR66 0 1.986 15.731 4.049 +PT2 C12 C12 C CR66 0 1.975 14.410 3.557 +PT2 C13 C13 C CR66 0 2.111 14.852 6.345 +PT2 C14 C14 C CR66 0 2.055 15.956 5.470 +PT2 N15 N15 N NH1 -1 1.817 19.794 2.760 +PT2 C16 C16 C CH2 0 1.552 21.118 3.270 +PT2 C17 C17 C CH2 0 2.287 21.334 4.552 +PT2 N18 N18 N NH1 -1 2.068 20.222 5.446 +PT2 H2 H2 H H 0 1.833 17.358 1.369 +PT2 H3 H3 H H 0 1.808 15.233 0.421 +PT2 H4 H4 H H 0 1.897 13.377 1.797 +PT2 H5 H5 H H 0 2.026 12.434 4.147 +PT2 H6 H6 H H 0 2.136 12.791 6.392 +PT2 H7 H7 H H 0 2.217 14.414 8.337 +PT2 H8 H8 H H 0 2.230 16.607 9.075 +PT2 H9 H9 H H 0 2.133 18.334 7.518 +PT2 HN15 HN15 H H 0 1.216 19.515 2.186 +PT2 H116 H116 H H 0 0.609 21.257 3.402 +PT2 H216 H216 H H 0 1.799 21.793 2.630 +PT2 H117 H117 H H 0 2.011 22.163 4.954 +PT2 H217 H217 H H 0 3.224 21.461 4.377 +PT2 HN18 HN18 H H 0 2.675 20.156 6.074 loop_ _chem_comp_tree.comp_id @@ -59,91 +60,129 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -PT2 HN18 n/a N18 START -PT2 N18 HN18 PT . -PT2 C17 N18 C16 . -PT2 H117 C17 . . -PT2 H217 C17 . . -PT2 C16 C17 N15 . -PT2 H116 C16 . . -PT2 H216 C16 . . -PT2 N15 C16 HN15 . -PT2 HN15 N15 . . -PT2 PT N18 N10 . -PT2 N10 PT C14 . -PT2 C9 N10 C8 . -PT2 H9 C9 . . -PT2 C8 C9 H8 . -PT2 H8 C8 . . -PT2 C14 N10 C11 . -PT2 C13 C14 C6 . -PT2 C7 C13 H7 . -PT2 H7 C7 . . -PT2 C6 C13 H6 . -PT2 H6 C6 . . -PT2 C11 C14 C12 . -PT2 N1 C11 . . -PT2 C12 C11 C4 . -PT2 C5 C12 H5 . -PT2 H5 C5 . . -PT2 C4 C12 C3 . -PT2 H4 C4 . . -PT2 C3 C4 C2 . -PT2 H3 C3 . . -PT2 C2 C3 H2 . -PT2 H2 C2 . END -PT2 PT N1 . ADD -PT2 PT N15 . ADD -PT2 N1 C2 . ADD -PT2 C5 C6 . ADD -PT2 C7 C8 . ADD +PT2 HN18 n/a N18 START +PT2 N18 HN18 PT . +PT2 C17 N18 C16 . +PT2 H117 C17 . . +PT2 H217 C17 . . +PT2 C16 C17 N15 . +PT2 H116 C16 . . +PT2 H216 C16 . . +PT2 N15 C16 HN15 . +PT2 HN15 N15 . . +PT2 PT N18 N10 . +PT2 N10 PT C14 . +PT2 C9 N10 C8 . +PT2 H9 C9 . . +PT2 C8 C9 H8 . +PT2 H8 C8 . . +PT2 C14 N10 C11 . +PT2 C13 C14 C6 . +PT2 C7 C13 H7 . +PT2 H7 C7 . . +PT2 C6 C13 H6 . +PT2 H6 C6 . . +PT2 C11 C14 C12 . +PT2 N1 C11 . . +PT2 C12 C11 C4 . +PT2 C5 C12 H5 . +PT2 H5 C5 . . +PT2 C4 C12 C3 . +PT2 H4 C4 . . +PT2 C3 C4 C2 . +PT2 H3 C3 . . +PT2 C2 C3 H2 . +PT2 H2 C2 . END +PT2 PT N1 . ADD +PT2 PT N15 . ADD +PT2 N1 C2 . ADD +PT2 C5 C6 . ADD +PT2 C7 C8 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PT2 N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +PT2 C2 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +PT2 C3 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +PT2 C4 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +PT2 C5 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +PT2 C6 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +PT2 C7 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +PT2 C8 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +PT2 C9 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +PT2 N10 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +PT2 C11 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +PT2 C12 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +PT2 C13 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +PT2 C14 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +PT2 N15 N(CCHH)(H) +PT2 C16 C(CHHN)(NH)(H)2 +PT2 C17 C(CHHN)(NH)(H)2 +PT2 N18 N(CCHH)(H) +PT2 H2 H(C[6a]C[6a]N[6a]) +PT2 H3 H(C[6a]C[6a]2) +PT2 H4 H(C[6a]C[6a,6a]C[6a]) +PT2 H5 H(C[6a]C[6a,6a]C[6a]) +PT2 H6 H(C[6a]C[6a,6a]C[6a]) +PT2 H7 H(C[6a]C[6a,6a]C[6a]) +PT2 H8 H(C[6a]C[6a]2) +PT2 H9 H(C[6a]C[6a]N[6a]) +PT2 HN15 H(NC) +PT2 H116 H(CCHN) +PT2 H216 H(CCHN) +PT2 H117 H(CCHN) +PT2 H217 H(CCHN) +PT2 HN18 H(NC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PT2 C2 C3 double 1.390 0.020 1.390 0.020 -PT2 C3 C4 single 1.390 0.020 1.390 0.020 -PT2 N1 C2 single 1.337 0.020 1.337 0.020 -PT2 C4 C12 double 1.390 0.020 1.390 0.020 -PT2 N15 C16 single 1.450 0.020 1.450 0.020 -PT2 PT N15 single 2.025 0.020 2.025 0.020 -PT2 N1 C11 double 1.337 0.020 1.337 0.020 -PT2 PT N1 single 2.025 0.020 2.025 0.020 -PT2 C16 C17 single 1.524 0.020 1.524 0.020 -PT2 C12 C11 single 1.490 0.020 1.490 0.020 -PT2 C5 C12 single 1.390 0.020 1.390 0.020 -PT2 C11 C14 single 1.490 0.020 1.490 0.020 -PT2 PT N18 single 2.025 0.020 2.025 0.020 -PT2 N10 PT single 2.025 0.020 2.025 0.020 -PT2 C5 C6 double 1.390 0.020 1.390 0.020 -PT2 C17 N18 single 1.450 0.020 1.450 0.020 -PT2 C14 N10 double 1.337 0.020 1.337 0.020 -PT2 C13 C14 single 1.490 0.020 1.490 0.020 -PT2 C9 N10 single 1.337 0.020 1.337 0.020 -PT2 C6 C13 single 1.390 0.020 1.390 0.020 -PT2 C7 C13 double 1.390 0.020 1.390 0.020 -PT2 C8 C9 double 1.390 0.020 1.390 0.020 -PT2 C7 C8 single 1.390 0.020 1.390 0.020 -PT2 H2 C2 single 1.082 0.013 0.975 0.010 -PT2 H3 C3 single 1.082 0.013 0.975 0.010 -PT2 H4 C4 single 1.082 0.013 0.975 0.010 -PT2 H5 C5 single 1.082 0.013 0.975 0.010 -PT2 H6 C6 single 1.082 0.013 0.975 0.010 -PT2 H7 C7 single 1.082 0.013 0.975 0.010 -PT2 H8 C8 single 1.082 0.013 0.975 0.010 -PT2 H9 C9 single 1.082 0.013 0.975 0.010 -PT2 HN15 N15 single 1.036 0.016 0.914 0.007 -PT2 H116 C16 single 1.089 0.010 0.989 0.005 -PT2 H216 C16 single 1.089 0.010 0.989 0.005 -PT2 H117 C17 single 1.089 0.010 0.989 0.005 -PT2 H217 C17 single 1.089 0.010 0.989 0.005 -PT2 N18 HN18 single 1.036 0.016 0.914 0.007 +PT2 N15 PT SINGLE n 2.02 0.03 2.02 0.03 +PT2 N1 PT SINGLE n 2.02 0.03 2.02 0.03 +PT2 PT N18 SINGLE n 2.02 0.03 2.02 0.03 +PT2 PT N10 SINGLE n 2.02 0.03 2.02 0.03 +PT2 C2 C3 SINGLE y 1.402 0.0103 1.402 0.0103 +PT2 C3 C4 DOUBLE y 1.357 0.0130 1.357 0.0130 +PT2 N1 C2 DOUBLE y 1.325 0.0104 1.325 0.0104 +PT2 C4 C12 SINGLE y 1.402 0.0145 1.402 0.0145 +PT2 N15 C16 SINGLE n 1.443 0.0200 1.443 0.0200 +PT2 N1 C11 SINGLE y 1.358 0.0123 1.358 0.0123 +PT2 C16 C17 SINGLE n 1.494 0.0200 1.494 0.0200 +PT2 C11 C12 DOUBLE y 1.411 0.0106 1.411 0.0106 +PT2 C5 C12 SINGLE y 1.430 0.0157 1.430 0.0157 +PT2 C11 C14 SINGLE y 1.445 0.0118 1.445 0.0118 +PT2 C5 C6 DOUBLE y 1.341 0.0158 1.341 0.0158 +PT2 C17 N18 SINGLE n 1.443 0.0200 1.443 0.0200 +PT2 N10 C14 DOUBLE y 1.358 0.0123 1.358 0.0123 +PT2 C13 C14 SINGLE y 1.411 0.0106 1.411 0.0106 +PT2 C9 N10 SINGLE y 1.325 0.0104 1.325 0.0104 +PT2 C6 C13 SINGLE y 1.430 0.0157 1.430 0.0157 +PT2 C7 C13 DOUBLE y 1.402 0.0145 1.402 0.0145 +PT2 C8 C9 DOUBLE y 1.402 0.0103 1.402 0.0103 +PT2 C7 C8 SINGLE y 1.357 0.0130 1.357 0.0130 +PT2 C2 H2 SINGLE n 1.085 0.0150 0.942 0.0200 +PT2 C3 H3 SINGLE n 1.085 0.0150 0.941 0.0183 +PT2 C4 H4 SINGLE n 1.085 0.0150 0.941 0.0175 +PT2 C5 H5 SINGLE n 1.085 0.0150 0.942 0.0181 +PT2 C6 H6 SINGLE n 1.085 0.0150 0.942 0.0181 +PT2 C7 H7 SINGLE n 1.085 0.0150 0.941 0.0175 +PT2 C8 H8 SINGLE n 1.085 0.0150 0.941 0.0183 +PT2 C9 H9 SINGLE n 1.085 0.0150 0.942 0.0200 +PT2 N15 HN15 SINGLE n 1.013 0.0120 0.876 0.0200 +PT2 C16 H116 SINGLE n 1.092 0.0100 0.962 0.0200 +PT2 C16 H216 SINGLE n 1.092 0.0100 0.962 0.0200 +PT2 C17 H117 SINGLE n 1.092 0.0100 0.962 0.0200 +PT2 C17 H217 SINGLE n 1.092 0.0100 0.962 0.0200 +PT2 N18 HN18 SINGLE n 1.013 0.0120 0.876 0.0200 loop_ _chem_comp_angle.comp_id @@ -152,72 +191,72 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PT2 HN18 N18 C17 118.500 3.000 -PT2 HN18 N18 PT 120.000 3.000 -PT2 C17 N18 PT 120.000 3.000 -PT2 N18 C17 H117 109.470 3.000 -PT2 N18 C17 H217 109.470 3.000 -PT2 N18 C17 C16 112.000 3.000 -PT2 H117 C17 H217 107.900 3.000 -PT2 H117 C17 C16 109.470 3.000 -PT2 H217 C17 C16 109.470 3.000 -PT2 C17 C16 H116 109.470 3.000 -PT2 C17 C16 H216 109.470 3.000 -PT2 C17 C16 N15 112.000 3.000 -PT2 H116 C16 H216 107.900 3.000 -PT2 H116 C16 N15 109.470 3.000 -PT2 H216 C16 N15 109.470 3.000 -PT2 C16 N15 HN15 118.500 3.000 -PT2 C16 N15 PT 120.000 3.000 -PT2 HN15 N15 PT 120.000 3.000 -PT2 N18 PT N10 90.000 3.000 -PT2 N18 PT N1 90.000 3.000 -PT2 N18 PT N15 90.000 3.000 -PT2 N1 PT N15 90.000 3.000 -PT2 N10 PT N1 90.000 3.000 -PT2 N10 PT N15 90.000 3.000 -PT2 PT N10 C9 120.000 3.000 -PT2 PT N10 C14 120.000 3.000 -PT2 C9 N10 C14 120.000 3.000 -PT2 N10 C9 H9 120.000 3.000 -PT2 N10 C9 C8 120.000 3.000 -PT2 H9 C9 C8 120.000 3.000 -PT2 C9 C8 H8 120.000 3.000 -PT2 C9 C8 C7 120.000 3.000 -PT2 H8 C8 C7 120.000 3.000 -PT2 N10 C14 C13 120.000 3.000 -PT2 N10 C14 C11 120.000 3.000 -PT2 C13 C14 C11 120.000 3.000 -PT2 C14 C13 C7 120.000 3.000 -PT2 C14 C13 C6 120.000 3.000 -PT2 C7 C13 C6 120.000 3.000 -PT2 C13 C7 H7 120.000 3.000 -PT2 C13 C7 C8 120.000 3.000 -PT2 H7 C7 C8 120.000 3.000 -PT2 C13 C6 H6 120.000 3.000 -PT2 C13 C6 C5 120.000 3.000 -PT2 H6 C6 C5 120.000 3.000 -PT2 C14 C11 N1 120.000 3.000 -PT2 C14 C11 C12 120.000 3.000 -PT2 N1 C11 C12 120.000 3.000 -PT2 C11 N1 PT 120.000 3.000 -PT2 C11 N1 C2 120.000 3.000 -PT2 PT N1 C2 120.000 3.000 -PT2 C11 C12 C5 120.000 3.000 -PT2 C11 C12 C4 120.000 3.000 -PT2 C5 C12 C4 120.000 3.000 -PT2 C12 C5 H5 120.000 3.000 -PT2 C12 C5 C6 120.000 3.000 -PT2 H5 C5 C6 120.000 3.000 -PT2 C12 C4 H4 120.000 3.000 -PT2 C12 C4 C3 120.000 3.000 -PT2 H4 C4 C3 120.000 3.000 -PT2 C4 C3 H3 120.000 3.000 -PT2 C4 C3 C2 120.000 3.000 -PT2 H3 C3 C2 120.000 3.000 -PT2 C3 C2 H2 120.000 3.000 -PT2 C3 C2 N1 120.000 3.000 -PT2 H2 C2 N1 120.000 3.000 +PT2 PT N15 C16 109.47 5.0 +PT2 PT N15 HN15 109.47 5.0 +PT2 PT N1 C2 121.2295 5.0 +PT2 PT N1 C11 121.2295 5.0 +PT2 PT N18 C17 109.47 5.0 +PT2 PT N18 HN18 109.47 5.0 +PT2 PT N10 C14 121.2295 5.0 +PT2 PT N10 C9 121.2295 5.0 +PT2 C2 N1 C11 117.541 1.50 +PT2 C3 C2 N1 124.025 1.50 +PT2 C3 C2 H2 118.192 1.50 +PT2 N1 C2 H2 117.783 1.50 +PT2 C2 C3 C4 118.847 1.50 +PT2 C2 C3 H3 120.469 1.50 +PT2 C4 C3 H3 120.684 1.50 +PT2 C3 C4 C12 119.906 1.50 +PT2 C3 C4 H4 120.215 1.50 +PT2 C12 C4 H4 119.879 1.50 +PT2 C12 C5 C6 121.167 1.50 +PT2 C12 C5 H5 119.198 1.50 +PT2 C6 C5 H5 119.635 1.50 +PT2 C5 C6 C13 121.167 1.50 +PT2 C5 C6 H6 119.635 1.50 +PT2 C13 C6 H6 119.198 1.50 +PT2 C13 C7 C8 119.906 1.50 +PT2 C13 C7 H7 119.879 1.50 +PT2 C8 C7 H7 120.215 1.50 +PT2 C9 C8 C7 118.847 1.50 +PT2 C9 C8 H8 120.469 1.50 +PT2 C7 C8 H8 120.684 1.50 +PT2 N10 C9 C8 124.025 1.50 +PT2 N10 C9 H9 117.783 1.50 +PT2 C8 C9 H9 118.192 1.50 +PT2 C14 N10 C9 117.541 1.50 +PT2 N1 C11 C12 122.294 1.50 +PT2 N1 C11 C14 118.538 1.50 +PT2 C12 C11 C14 119.168 1.50 +PT2 C4 C12 C11 117.382 1.50 +PT2 C4 C12 C5 122.953 1.50 +PT2 C11 C12 C5 119.665 1.50 +PT2 C14 C13 C6 119.660 1.50 +PT2 C14 C13 C7 117.387 1.50 +PT2 C6 C13 C7 122.953 1.50 +PT2 C11 C14 N10 118.538 1.50 +PT2 C11 C14 C13 119.168 1.50 +PT2 N10 C14 C13 122.294 1.50 +PT2 C16 N15 HN15 113.646 3.00 +PT2 N15 C16 C17 109.146 3.00 +PT2 N15 C16 H116 109.674 3.00 +PT2 N15 C16 H216 109.674 3.00 +PT2 C17 C16 H116 109.662 1.50 +PT2 C17 C16 H216 109.662 1.50 +PT2 H116 C16 H216 102.545 3.00 +PT2 C16 C17 N18 109.146 3.00 +PT2 C16 C17 H117 109.662 1.50 +PT2 C16 C17 H217 109.662 1.50 +PT2 N18 C17 H117 109.674 3.00 +PT2 N18 C17 H217 109.674 3.00 +PT2 H117 C17 H217 102.545 3.00 +PT2 C17 N18 HN18 113.646 3.00 +PT2 N15 PT N1 90.01 6.28 +PT2 N15 PT N18 90.01 6.28 +PT2 N15 PT N10 180.0 5.03 +PT2 N1 PT N18 180.0 5.03 +PT2 N1 PT N10 90.01 6.28 +PT2 N18 PT N10 90.01 6.28 loop_ _chem_comp_tor.comp_id @@ -229,63 +268,105 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PT2 var_1 HN18 N18 C17 C16 -87.038 20.000 3 -PT2 var_2 N18 C17 C16 N15 -51.850 20.000 3 -PT2 var_3 C17 C16 N15 PT 37.754 20.000 3 -PT2 var_4 HN18 N18 PT N10 -12.862 20.000 1 -PT2 var_5 N18 PT N1 C11 122.943 20.000 1 -PT2 var_6 N18 PT N15 C16 -17.650 20.000 1 -PT2 var_7 N18 PT N10 C14 -122.978 20.000 1 -PT2 CONST_1 PT N10 C9 C8 180.000 0.000 0 -PT2 CONST_2 N10 C9 C8 C7 0.000 0.000 0 -PT2 CONST_3 PT N10 C14 C11 0.000 0.000 0 -PT2 CONST_4 N10 C14 C13 C6 179.616 0.000 0 -PT2 CONST_5 C14 C13 C7 C8 0.000 0.000 0 -PT2 CONST_6 C13 C7 C8 C9 0.000 0.000 0 -PT2 CONST_7 C14 C13 C6 C5 0.000 0.000 0 -PT2 CONST_8 N10 C14 C11 C12 -179.998 0.000 0 -PT2 CONST_9 C14 C11 N1 PT 0.000 0.000 0 -PT2 CONST_10 C11 N1 C2 C3 0.000 0.000 0 -PT2 CONST_11 C14 C11 C12 C4 -179.643 0.000 0 -PT2 CONST_12 C11 C12 C5 C6 0.000 0.000 0 -PT2 CONST_13 C12 C5 C6 C13 0.000 0.000 0 -PT2 CONST_14 C11 C12 C4 C3 0.000 0.000 0 -PT2 CONST_15 C12 C4 C3 C2 0.000 0.000 0 -PT2 CONST_16 C4 C3 C2 N1 0.000 0.000 0 +PT2 const_0 C3 C2 N1 C11 0.000 0.0 1 +PT2 const_1 C12 C11 N1 C2 0.000 0.0 1 +PT2 const_2 N1 C11 C12 C4 0.000 0.0 1 +PT2 const_3 N1 C11 C14 N10 0.000 0.0 1 +PT2 const_4 C6 C13 C14 C11 0.000 0.0 1 +PT2 sp2_sp3_1 HN15 N15 C16 C17 120.000 20.0 6 +PT2 sp3_sp3_1 N15 C16 C17 N18 180.000 10.0 3 +PT2 sp2_sp3_2 HN18 N18 C17 C16 120.000 20.0 6 +PT2 const_5 N1 C2 C3 C4 0.000 0.0 1 +PT2 const_6 C2 C3 C4 C12 0.000 0.0 1 +PT2 const_7 C11 C12 C4 C3 0.000 0.0 1 +PT2 const_8 C4 C12 C5 C6 180.000 0.0 1 +PT2 const_9 C12 C5 C6 C13 0.000 0.0 1 +PT2 const_10 C14 C13 C6 C5 0.000 0.0 1 +PT2 const_11 C14 C13 C7 C8 0.000 0.0 1 +PT2 const_12 C13 C7 C8 C9 0.000 0.0 1 +PT2 const_13 C7 C8 C9 N10 0.000 0.0 1 +PT2 const_14 C8 C9 N10 C14 0.000 0.0 1 +PT2 const_15 C11 C14 N10 C9 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -PT2 plan-1 N1 0.020 -PT2 plan-1 PT 0.020 -PT2 plan-1 C2 0.020 +PT2 plan-4 PT 0.060 +PT2 plan-4 N1 0.060 +PT2 plan-4 C2 0.060 +PT2 plan-4 C11 0.060 +PT2 plan-5 PT 0.060 +PT2 plan-5 N10 0.060 +PT2 plan-5 C14 0.060 +PT2 plan-5 C9 0.060 PT2 plan-1 C11 0.020 -PT2 plan-1 C3 0.020 -PT2 plan-1 C4 0.020 -PT2 plan-1 H2 0.020 -PT2 plan-1 H3 0.020 PT2 plan-1 C12 0.020 -PT2 plan-1 H4 0.020 -PT2 plan-1 C5 0.020 -PT2 plan-1 C6 0.020 -PT2 plan-1 H5 0.020 -PT2 plan-1 C13 0.020 -PT2 plan-1 H6 0.020 PT2 plan-1 C14 0.020 -PT2 plan-1 C7 0.020 -PT2 plan-1 N10 0.020 -PT2 plan-1 C8 0.020 -PT2 plan-1 C9 0.020 -PT2 plan-1 H7 0.020 -PT2 plan-1 H8 0.020 -PT2 plan-1 H9 0.020 -PT2 plan-2 N15 0.020 -PT2 plan-2 PT 0.020 -PT2 plan-2 C16 0.020 -PT2 plan-2 HN15 0.020 -PT2 plan-3 N18 0.020 -PT2 plan-3 PT 0.020 -PT2 plan-3 C17 0.020 -PT2 plan-3 HN18 0.020 +PT2 plan-1 C2 0.020 +PT2 plan-1 C3 0.020 +PT2 plan-1 C4 0.020 +PT2 plan-1 C5 0.020 +PT2 plan-1 H2 0.020 +PT2 plan-1 H3 0.020 +PT2 plan-1 H4 0.020 +PT2 plan-1 N1 0.020 +PT2 plan-2 C11 0.020 +PT2 plan-2 C12 0.020 +PT2 plan-2 C13 0.020 +PT2 plan-2 C14 0.020 +PT2 plan-2 C4 0.020 +PT2 plan-2 C5 0.020 +PT2 plan-2 C6 0.020 +PT2 plan-2 C7 0.020 +PT2 plan-2 H5 0.020 +PT2 plan-2 H6 0.020 +PT2 plan-2 N1 0.020 +PT2 plan-2 N10 0.020 +PT2 plan-3 C11 0.020 +PT2 plan-3 C13 0.020 +PT2 plan-3 C14 0.020 +PT2 plan-3 C6 0.020 +PT2 plan-3 C7 0.020 +PT2 plan-3 C8 0.020 +PT2 plan-3 C9 0.020 +PT2 plan-3 H7 0.020 +PT2 plan-3 H8 0.020 +PT2 plan-3 H9 0.020 +PT2 plan-3 N10 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PT2 ring-1 N1 YES +PT2 ring-1 C2 YES +PT2 ring-1 C3 YES +PT2 ring-1 C4 YES +PT2 ring-1 C11 YES +PT2 ring-1 C12 YES +PT2 ring-2 C5 YES +PT2 ring-2 C6 YES +PT2 ring-2 C11 YES +PT2 ring-2 C12 YES +PT2 ring-2 C13 YES +PT2 ring-2 C14 YES +PT2 ring-3 C7 YES +PT2 ring-3 C8 YES +PT2 ring-3 C9 YES +PT2 ring-3 N10 YES +PT2 ring-3 C13 YES +PT2 ring-3 C14 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PT2 acedrg 311 'dictionary generator' +PT2 'acedrg_database' 12 'data source' +PT2 rdkit 2019.09.1 'Chemoinformatics tool' +PT2 servalcat 0.4.93 'optimization tool' +PT2 metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/PT7.cif b/p/PT7.cif new file mode 100644 index 000000000..43aeb18d1 --- /dev/null +++ b/p/PT7.cif @@ -0,0 +1,484 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +PT7 PT7 chloro[2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~](triphenyl-lambda~5~-phosphanyl)platinum(2+) NON-POLYMER 55 32 . + +data_comp_PT7 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +PT7 PT20 PT20 PT PT 4.00 -0.022 -0.927 1.968 +PT7 P1 P1 P P1 -2 0.106 -1.060 -0.316 +PT7 C8 C8 C CR6 0 1.558 -1.918 -1.042 +PT7 C13 C13 C CR16 0 2.540 -2.428 -0.198 +PT7 C12 C12 C CR16 0 3.650 -3.081 -0.715 +PT7 C11 C11 C CR16 0 3.792 -3.236 -2.074 +PT7 C10 C10 C CR16 0 2.831 -2.741 -2.923 +PT7 C9 C9 C CR16 0 1.719 -2.087 -2.415 +PT7 C25 C25 C CR6 0 0.041 0.653 -0.974 +PT7 C26 C26 C CR16 0 -1.145 1.373 -0.858 +PT7 C27 C27 C CR16 0 -1.238 2.671 -1.337 +PT7 C28 C28 C CR16 0 -0.149 3.273 -1.921 +PT7 C29 C29 C CR16 0 1.036 2.582 -2.034 +PT7 C30 C30 C CR16 0 1.136 1.283 -1.559 +PT7 C19 C19 C CR6 0 -1.372 -1.921 -0.979 +PT7 C20 C20 C CR16 0 -2.097 -2.766 -0.144 +PT7 C21 C21 C CR16 0 -3.221 -3.432 -0.611 +PT7 C22 C22 C CR16 0 -3.635 -3.264 -1.911 +PT7 C23 C23 C CR16 0 -2.932 -2.432 -2.752 +PT7 C24 C24 C CR16 0 -1.808 -1.762 -2.292 +PT7 N19 N19 N NRD6 0 1.226 0.723 2.061 +PT7 C14 C14 C CR6 0 0.613 1.880 2.386 +PT7 C15 C15 C CR16 0 1.312 3.088 2.391 +PT7 C16 C16 C CR16 0 2.653 3.095 2.060 +PT7 C17 C17 C CR16 0 3.273 1.915 1.734 +PT7 C18 C18 C CR16 0 2.529 0.760 1.750 +PT7 C2 C2 C CR6 0 -0.835 1.722 2.722 +PT7 C7 C7 C CR16 0 -1.679 2.780 3.071 +PT7 C6 C6 C CR16 0 -3.009 2.530 3.365 +PT7 C5 C5 C CR16 0 -3.512 1.247 3.316 +PT7 C4 C4 C CR16 0 -2.688 0.204 2.973 +PT7 C3 C3 C CR6 -1 -1.352 0.439 2.673 +PT7 CL1 CL1 CL CL -1 1.368 -2.096 3.430 +PT7 H1 H1 H H 0 2.450 -2.324 0.736 +PT7 H2 H2 H H 0 4.310 -3.421 -0.129 +PT7 H3 H3 H H 0 4.548 -3.682 -2.423 +PT7 H4 H4 H H 0 2.928 -2.847 -3.858 +PT7 H5 H5 H H 0 1.065 -1.748 -3.006 +PT7 H6 H6 H H 0 -1.899 0.965 -0.460 +PT7 H7 H7 H H 0 -2.053 3.144 -1.258 +PT7 H8 H8 H H 0 -0.214 4.158 -2.244 +PT7 H9 H9 H H 0 1.786 2.995 -2.436 +PT7 H10 H10 H H 0 1.954 0.818 -1.642 +PT7 H11 H11 H H 0 -1.819 -2.887 0.751 +PT7 H12 H12 H H 0 -3.703 -4.003 -0.032 +PT7 H13 H13 H H 0 -4.400 -3.719 -2.226 +PT7 H14 H14 H H 0 -3.216 -2.315 -3.647 +PT7 H15 H15 H H 0 -1.330 -1.192 -2.875 +PT7 H16 H16 H H 0 0.880 3.892 2.616 +PT7 H17 H17 H H 0 3.137 3.904 2.060 +PT7 H18 H18 H H 0 4.188 1.896 1.505 +PT7 H19 H19 H H 0 2.953 -0.051 1.526 +PT7 H20 H20 H H 0 -1.354 3.663 3.111 +PT7 H21 H21 H H 0 -3.577 3.247 3.602 +PT7 H22 H22 H H 0 -4.421 1.090 3.518 +PT7 H23 H23 H H 0 -3.040 -0.670 2.941 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PT7 P1 P(C[6a]C[6a]2)3 +PT7 C8 C[6a](C[6a]C[6a]H)2(PC[6a]2){1|C<3>,2|H<1>} +PT7 C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(H){1|C<3>,2|H<1>} +PT7 C12 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|P<3>} +PT7 C11 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +PT7 C10 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|P<3>} +PT7 C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(H){1|C<3>,2|H<1>} +PT7 C25 C[6a](C[6a]C[6a]H)2(PC[6a]2){1|C<3>,2|H<1>} +PT7 C26 C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(H){1|C<3>,2|H<1>} +PT7 C27 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|P<3>} +PT7 C28 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +PT7 C29 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|P<3>} +PT7 C30 C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(H){1|C<3>,2|H<1>} +PT7 C19 C[6a](C[6a]C[6a]H)2(PC[6a]2){1|C<3>,2|H<1>} +PT7 C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(H){1|C<3>,2|H<1>} +PT7 C21 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|P<3>} +PT7 C22 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +PT7 C23 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|P<3>} +PT7 C24 C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(H){1|C<3>,2|H<1>} +PT7 N19 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>} +PT7 C14 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +PT7 C15 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +PT7 C16 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +PT7 C17 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +PT7 C18 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +PT7 C2 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]){3|C<3>,3|H<1>} +PT7 C7 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +PT7 C6 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +PT7 C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +PT7 C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +PT7 C3 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +PT7 CL1 Cl +PT7 H1 H(C[6a]C[6a]2) +PT7 H2 H(C[6a]C[6a]2) +PT7 H3 H(C[6a]C[6a]2) +PT7 H4 H(C[6a]C[6a]2) +PT7 H5 H(C[6a]C[6a]2) +PT7 H6 H(C[6a]C[6a]2) +PT7 H7 H(C[6a]C[6a]2) +PT7 H8 H(C[6a]C[6a]2) +PT7 H9 H(C[6a]C[6a]2) +PT7 H10 H(C[6a]C[6a]2) +PT7 H11 H(C[6a]C[6a]2) +PT7 H12 H(C[6a]C[6a]2) +PT7 H13 H(C[6a]C[6a]2) +PT7 H14 H(C[6a]C[6a]2) +PT7 H15 H(C[6a]C[6a]2) +PT7 H16 H(C[6a]C[6a]2) +PT7 H17 H(C[6a]C[6a]2) +PT7 H18 H(C[6a]C[6a]2) +PT7 H19 H(C[6a]C[6a]N[6a]) +PT7 H20 H(C[6a]C[6a]2) +PT7 H21 H(C[6a]C[6a]2) +PT7 H22 H(C[6a]C[6a]2) +PT7 H23 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +PT7 P1 PT20 SINGLE n 2.28 0.04 2.28 0.04 +PT7 C3 PT20 SINGLE n 2.03 0.08 2.03 0.08 +PT7 PT20 N19 SINGLE n 2.05 0.06 2.05 0.06 +PT7 PT20 CL1 SINGLE n 2.33 0.04 2.33 0.04 +PT7 C22 C23 DOUBLE y 1.377 0.0117 1.377 0.0117 +PT7 C23 C24 SINGLE y 1.387 0.0100 1.387 0.0100 +PT7 C21 C22 SINGLE y 1.376 0.0151 1.376 0.0151 +PT7 C13 C12 DOUBLE y 1.387 0.0100 1.387 0.0100 +PT7 C12 C11 SINGLE y 1.377 0.0117 1.377 0.0117 +PT7 C19 C24 DOUBLE y 1.391 0.0100 1.391 0.0100 +PT7 C8 C13 SINGLE y 1.391 0.0100 1.391 0.0100 +PT7 C20 C21 DOUBLE y 1.387 0.0100 1.387 0.0100 +PT7 C11 C10 DOUBLE y 1.376 0.0151 1.376 0.0151 +PT7 C19 C20 SINGLE y 1.391 0.0100 1.391 0.0100 +PT7 P1 C19 SINGLE n 1.833 0.0100 1.833 0.0100 +PT7 P1 C8 SINGLE n 1.833 0.0100 1.833 0.0100 +PT7 C8 C9 DOUBLE y 1.391 0.0100 1.391 0.0100 +PT7 C5 C4 DOUBLE y 1.372 0.0133 1.372 0.0133 +PT7 C6 C5 SINGLE y 1.376 0.0151 1.376 0.0151 +PT7 C10 C9 SINGLE y 1.387 0.0100 1.387 0.0100 +PT7 C4 C3 SINGLE y 1.391 0.0200 1.391 0.0200 +PT7 P1 C25 SINGLE n 1.833 0.0100 1.833 0.0100 +PT7 C25 C30 SINGLE y 1.391 0.0100 1.391 0.0100 +PT7 C25 C26 DOUBLE y 1.391 0.0100 1.391 0.0100 +PT7 C29 C30 DOUBLE y 1.387 0.0100 1.387 0.0100 +PT7 C7 C6 DOUBLE y 1.385 0.0100 1.385 0.0100 +PT7 C26 C27 SINGLE y 1.387 0.0100 1.387 0.0100 +PT7 C28 C29 SINGLE y 1.377 0.0117 1.377 0.0117 +PT7 C27 C28 DOUBLE y 1.376 0.0151 1.376 0.0151 +PT7 C2 C3 DOUBLE y 1.391 0.0200 1.391 0.0200 +PT7 C2 C7 SINGLE y 1.390 0.0141 1.390 0.0141 +PT7 C14 C2 SINGLE n 1.488 0.0100 1.488 0.0100 +PT7 N19 C14 DOUBLE y 1.348 0.0131 1.348 0.0131 +PT7 C14 C15 SINGLE y 1.389 0.0116 1.389 0.0116 +PT7 N19 C18 SINGLE y 1.341 0.0161 1.341 0.0161 +PT7 C15 C16 DOUBLE y 1.380 0.0125 1.380 0.0125 +PT7 C17 C18 DOUBLE y 1.376 0.0147 1.376 0.0147 +PT7 C16 C17 SINGLE y 1.373 0.0140 1.373 0.0140 +PT7 C13 H1 SINGLE n 1.085 0.0150 0.945 0.0139 +PT7 C12 H2 SINGLE n 1.085 0.0150 0.946 0.0152 +PT7 C11 H3 SINGLE n 1.085 0.0150 0.944 0.0170 +PT7 C10 H4 SINGLE n 1.085 0.0150 0.946 0.0152 +PT7 C9 H5 SINGLE n 1.085 0.0150 0.945 0.0139 +PT7 C26 H6 SINGLE n 1.085 0.0150 0.945 0.0139 +PT7 C27 H7 SINGLE n 1.085 0.0150 0.946 0.0152 +PT7 C28 H8 SINGLE n 1.085 0.0150 0.944 0.0170 +PT7 C29 H9 SINGLE n 1.085 0.0150 0.946 0.0152 +PT7 C30 H10 SINGLE n 1.085 0.0150 0.945 0.0139 +PT7 C20 H11 SINGLE n 1.085 0.0150 0.945 0.0139 +PT7 C21 H12 SINGLE n 1.085 0.0150 0.946 0.0152 +PT7 C22 H13 SINGLE n 1.085 0.0150 0.944 0.0170 +PT7 C23 H14 SINGLE n 1.085 0.0150 0.946 0.0152 +PT7 C24 H15 SINGLE n 1.085 0.0150 0.945 0.0139 +PT7 C15 H16 SINGLE n 1.085 0.0150 0.943 0.0188 +PT7 C16 H17 SINGLE n 1.085 0.0150 0.943 0.0195 +PT7 C17 H18 SINGLE n 1.085 0.0150 0.943 0.0187 +PT7 C18 H19 SINGLE n 1.085 0.0150 0.944 0.0200 +PT7 C7 H20 SINGLE n 1.085 0.0150 0.944 0.0162 +PT7 C6 H21 SINGLE n 1.085 0.0150 0.945 0.0183 +PT7 C5 H22 SINGLE n 1.085 0.0150 0.944 0.0172 +PT7 C4 H23 SINGLE n 1.085 0.0150 0.943 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +PT7 PT20 P1 C19 109.47 5.0 +PT7 PT20 P1 C8 109.47 5.0 +PT7 PT20 P1 C25 109.47 5.0 +PT7 PT20 C3 C4 119.9520 5.0 +PT7 PT20 C3 C2 119.9520 5.0 +PT7 PT20 N19 C14 121.0725 5.0 +PT7 PT20 N19 C18 121.0725 5.0 +PT7 C19 P1 C8 102.441 2.61 +PT7 C19 P1 C25 102.441 2.61 +PT7 C8 P1 C25 102.441 2.61 +PT7 C13 C8 P1 120.817 3.00 +PT7 C13 C8 C9 118.366 1.50 +PT7 P1 C8 C9 120.809 3.00 +PT7 C12 C13 C8 120.548 1.50 +PT7 C12 C13 H1 119.862 1.50 +PT7 C8 C13 H1 119.590 1.50 +PT7 C13 C12 C11 120.294 1.50 +PT7 C13 C12 H2 119.788 1.50 +PT7 C11 C12 H2 119.918 1.50 +PT7 C12 C11 C10 119.950 1.50 +PT7 C12 C11 H3 120.025 1.50 +PT7 C10 C11 H3 120.025 1.50 +PT7 C11 C10 C9 120.294 1.50 +PT7 C11 C10 H4 119.918 1.50 +PT7 C9 C10 H4 119.788 1.50 +PT7 C8 C9 C10 120.548 1.50 +PT7 C8 C9 H5 119.590 1.50 +PT7 C10 C9 H5 119.862 1.50 +PT7 P1 C25 C30 120.817 3.00 +PT7 P1 C25 C26 120.809 3.00 +PT7 C30 C25 C26 118.366 1.50 +PT7 C25 C26 C27 120.548 1.50 +PT7 C25 C26 H6 119.590 1.50 +PT7 C27 C26 H6 119.862 1.50 +PT7 C26 C27 C28 120.294 1.50 +PT7 C26 C27 H7 119.788 1.50 +PT7 C28 C27 H7 119.918 1.50 +PT7 C29 C28 C27 119.950 1.50 +PT7 C29 C28 H8 120.025 1.50 +PT7 C27 C28 H8 120.025 1.50 +PT7 C30 C29 C28 120.294 1.50 +PT7 C30 C29 H9 119.788 1.50 +PT7 C28 C29 H9 119.918 1.50 +PT7 C25 C30 C29 120.548 1.50 +PT7 C25 C30 H10 119.590 1.50 +PT7 C29 C30 H10 119.862 1.50 +PT7 C24 C19 C20 118.374 1.50 +PT7 C24 C19 P1 120.809 3.00 +PT7 C20 C19 P1 120.809 3.00 +PT7 C21 C20 C19 120.548 1.50 +PT7 C21 C20 H11 119.862 1.50 +PT7 C19 C20 H11 119.590 1.50 +PT7 C22 C21 C20 120.294 1.50 +PT7 C22 C21 H12 119.918 1.50 +PT7 C20 C21 H12 119.788 1.50 +PT7 C23 C22 C21 119.950 1.50 +PT7 C23 C22 H13 120.025 1.50 +PT7 C21 C22 H13 120.025 1.50 +PT7 C22 C23 C24 120.294 1.50 +PT7 C22 C23 H14 119.918 1.50 +PT7 C24 C23 H14 119.788 1.50 +PT7 C23 C24 C19 120.548 1.50 +PT7 C23 C24 H15 119.862 1.50 +PT7 C19 C24 H15 119.590 1.50 +PT7 C14 N19 C18 117.855 1.50 +PT7 C2 C14 N19 116.843 1.81 +PT7 C2 C14 C15 121.708 1.50 +PT7 N19 C14 C15 121.448 1.50 +PT7 C14 C15 C16 119.290 1.50 +PT7 C14 C15 H16 120.202 1.50 +PT7 C16 C15 H16 120.508 1.50 +PT7 C15 C16 C17 119.268 1.50 +PT7 C15 C16 H17 120.272 1.50 +PT7 C17 C16 H17 120.459 1.50 +PT7 C18 C17 C16 118.490 1.50 +PT7 C18 C17 H18 120.683 1.50 +PT7 C16 C17 H18 120.818 1.50 +PT7 N19 C18 C17 123.660 1.50 +PT7 N19 C18 H19 117.868 1.86 +PT7 C17 C18 H19 118.470 1.50 +PT7 C3 C2 C7 120.096 2.08 +PT7 C3 C2 C14 119.968 2.25 +PT7 C7 C2 C14 119.936 1.50 +PT7 C6 C7 C2 120.102 1.61 +PT7 C6 C7 H20 119.774 1.50 +PT7 C2 C7 H20 120.124 1.50 +PT7 C5 C6 C7 120.288 1.50 +PT7 C5 C6 H21 119.917 1.50 +PT7 C7 C6 H21 119.795 1.50 +PT7 C4 C5 C6 119.321 1.50 +PT7 C4 C5 H22 120.606 1.50 +PT7 C6 C5 H22 120.072 1.50 +PT7 C5 C4 C3 120.096 2.08 +PT7 C5 C4 H23 119.262 1.50 +PT7 C3 C4 H23 120.641 1.50 +PT7 C4 C3 C2 120.096 3.00 +PT7 P1 PT20 C3 120.0 5.0 +PT7 P1 PT20 N19 90.0 5.0 +PT7 P1 PT20 CL1 120.0 5.0 +PT7 C3 PT20 N19 90.0 5.0 +PT7 C3 PT20 CL1 120.0 5.0 +PT7 N19 PT20 CL1 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +PT7 sp2_sp3_1 C13 C8 P1 C19 150.000 20.0 6 +PT7 sp2_sp3_2 C24 C19 P1 C8 150.000 20.0 6 +PT7 sp2_sp3_3 C30 C25 P1 C19 150.000 20.0 6 +PT7 const_0 C27 C28 C29 C30 0.000 0.0 1 +PT7 const_1 C28 C29 C30 C25 0.000 0.0 1 +PT7 const_2 P1 C19 C20 C21 180.000 0.0 1 +PT7 const_3 P1 C19 C24 C23 180.000 0.0 1 +PT7 const_4 C19 C20 C21 C22 0.000 0.0 1 +PT7 const_5 C20 C21 C22 C23 0.000 0.0 1 +PT7 const_6 C21 C22 C23 C24 0.000 0.0 1 +PT7 const_7 C22 C23 C24 C19 0.000 0.0 1 +PT7 const_8 C2 C14 N19 C18 180.000 0.0 1 +PT7 const_9 C17 C18 N19 C14 0.000 0.0 1 +PT7 const_10 C12 C13 C8 P1 180.000 0.0 1 +PT7 const_11 P1 C8 C9 C10 180.000 0.0 1 +PT7 const_12 C2 C14 C15 C16 180.000 0.0 1 +PT7 sp2_sp2_1 N19 C14 C2 C3 180.000 5.0 2 +PT7 const_13 C14 C15 C16 C17 0.000 0.0 1 +PT7 const_14 C15 C16 C17 C18 0.000 0.0 1 +PT7 const_15 C16 C17 C18 N19 0.000 0.0 1 +PT7 const_16 C3 C2 C7 C6 0.000 0.0 1 +PT7 const_17 C7 C2 C3 C4 0.000 0.0 1 +PT7 const_18 C5 C6 C7 C2 0.000 0.0 1 +PT7 const_19 C4 C5 C6 C7 0.000 0.0 1 +PT7 const_20 C3 C4 C5 C6 0.000 0.0 1 +PT7 const_21 C2 C3 C4 C5 0.000 0.0 1 +PT7 const_22 C11 C12 C13 C8 0.000 0.0 1 +PT7 const_23 C10 C11 C12 C13 0.000 0.0 1 +PT7 const_24 C9 C10 C11 C12 0.000 0.0 1 +PT7 const_25 C11 C10 C9 C8 0.000 0.0 1 +PT7 const_26 P1 C25 C30 C29 180.000 0.0 1 +PT7 const_27 P1 C25 C26 C27 180.000 0.0 1 +PT7 const_28 C25 C26 C27 C28 0.000 0.0 1 +PT7 const_29 C26 C27 C28 C29 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +PT7 plan-6 PT20 0.060 +PT7 plan-6 C3 0.060 +PT7 plan-6 C4 0.060 +PT7 plan-6 C2 0.060 +PT7 plan-7 PT20 0.060 +PT7 plan-7 N19 0.060 +PT7 plan-7 C14 0.060 +PT7 plan-7 C18 0.060 +PT7 plan-1 C25 0.020 +PT7 plan-1 C26 0.020 +PT7 plan-1 C27 0.020 +PT7 plan-1 C28 0.020 +PT7 plan-1 C29 0.020 +PT7 plan-1 C30 0.020 +PT7 plan-1 H10 0.020 +PT7 plan-1 H6 0.020 +PT7 plan-1 H7 0.020 +PT7 plan-1 H8 0.020 +PT7 plan-1 H9 0.020 +PT7 plan-1 P1 0.020 +PT7 plan-2 C19 0.020 +PT7 plan-2 C20 0.020 +PT7 plan-2 C21 0.020 +PT7 plan-2 C22 0.020 +PT7 plan-2 C23 0.020 +PT7 plan-2 C24 0.020 +PT7 plan-2 H11 0.020 +PT7 plan-2 H12 0.020 +PT7 plan-2 H13 0.020 +PT7 plan-2 H14 0.020 +PT7 plan-2 H15 0.020 +PT7 plan-2 P1 0.020 +PT7 plan-3 C14 0.020 +PT7 plan-3 C15 0.020 +PT7 plan-3 C16 0.020 +PT7 plan-3 C17 0.020 +PT7 plan-3 C18 0.020 +PT7 plan-3 C2 0.020 +PT7 plan-3 H16 0.020 +PT7 plan-3 H17 0.020 +PT7 plan-3 H18 0.020 +PT7 plan-3 H19 0.020 +PT7 plan-3 N19 0.020 +PT7 plan-4 C10 0.020 +PT7 plan-4 C11 0.020 +PT7 plan-4 C12 0.020 +PT7 plan-4 C13 0.020 +PT7 plan-4 C8 0.020 +PT7 plan-4 C9 0.020 +PT7 plan-4 H1 0.020 +PT7 plan-4 H2 0.020 +PT7 plan-4 H3 0.020 +PT7 plan-4 H4 0.020 +PT7 plan-4 H5 0.020 +PT7 plan-4 P1 0.020 +PT7 plan-5 C14 0.020 +PT7 plan-5 C2 0.020 +PT7 plan-5 C3 0.020 +PT7 plan-5 C4 0.020 +PT7 plan-5 C5 0.020 +PT7 plan-5 C6 0.020 +PT7 plan-5 C7 0.020 +PT7 plan-5 H20 0.020 +PT7 plan-5 H21 0.020 +PT7 plan-5 H22 0.020 +PT7 plan-5 H23 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PT7 ring-1 C25 YES +PT7 ring-1 C26 YES +PT7 ring-1 C27 YES +PT7 ring-1 C28 YES +PT7 ring-1 C29 YES +PT7 ring-1 C30 YES +PT7 ring-2 C19 YES +PT7 ring-2 C20 YES +PT7 ring-2 C21 YES +PT7 ring-2 C22 YES +PT7 ring-2 C23 YES +PT7 ring-2 C24 YES +PT7 ring-3 N19 YES +PT7 ring-3 C14 YES +PT7 ring-3 C15 YES +PT7 ring-3 C16 YES +PT7 ring-3 C17 YES +PT7 ring-3 C18 YES +PT7 ring-4 C8 YES +PT7 ring-4 C13 YES +PT7 ring-4 C12 YES +PT7 ring-4 C11 YES +PT7 ring-4 C10 YES +PT7 ring-4 C9 YES +PT7 ring-5 C2 YES +PT7 ring-5 C7 YES +PT7 ring-5 C6 YES +PT7 ring-5 C5 YES +PT7 ring-5 C4 YES +PT7 ring-5 C3 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PT7 acedrg 311 'dictionary generator' +PT7 'acedrg_database' 12 'data source' +PT7 rdkit 2019.09.1 'Chemoinformatics tool' +PT7 servalcat 0.4.95 'optimization tool' +PT7 metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/PT9.cif b/p/PT9.cif new file mode 100644 index 000000000..5b45355f7 --- /dev/null +++ b/p/PT9.cif @@ -0,0 +1,419 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +PT9 PT9 "[Pt(H2bapbpy)] platinum" NON-POLYMER 42 26 . + +data_comp_PT9 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +PT9 PT1 PT1 PT PT 0.00 -5.868 -0.319 11.842 +PT9 C2 C2 C CR16 0 -7.833 2.354 14.483 +PT9 N3 N3 N NRD6 1 -6.546 0.007 9.963 +PT9 N4 N4 N NRD6 1 -4.362 -1.200 10.823 +PT9 C5 C5 C CR6 0 -8.277 1.508 11.930 +PT9 C6 C6 C CR6 0 -7.734 0.528 9.632 +PT9 C7 C7 C CR16 0 -8.225 0.491 8.323 +PT9 C8 C8 C CR16 0 -7.441 -0.073 7.345 +PT9 C9 C9 C CR16 0 -6.207 -0.603 7.678 +PT9 C1 C1 C CR16 0 -6.898 1.673 13.750 +PT9 C3 C3 C CR16 0 -9.039 2.637 13.893 +PT9 C4 C4 C CR16 0 -9.280 2.214 12.611 +PT9 C10 C10 C CR6 0 -5.787 -0.562 9.009 +PT9 C11 C11 C CR6 0 -4.477 -1.096 9.487 +PT9 C12 C12 C CR16 0 -3.442 -1.495 8.638 +PT9 C13 C13 C CR16 0 -2.269 -1.978 9.189 +PT9 C14 C14 C CR16 0 -2.144 -2.066 10.555 +PT9 C15 C15 C CR6 0 -3.228 -1.678 11.349 +PT9 C16 C16 C CR6 0 -4.018 -1.716 13.778 +PT9 C17 C17 C CR16 0 -3.578 -2.059 15.064 +PT9 C18 C18 C CR16 0 -4.479 -2.046 16.099 +PT9 C19 C19 C CR16 0 -5.788 -1.715 15.850 +PT9 C20 C20 C CR16 0 -6.149 -1.427 14.561 +PT9 N1 N1 N NRD6 1 -7.103 1.201 12.507 +PT9 N2 N2 N NH1 0 -8.525 1.099 10.622 +PT9 N5 N5 N NH1 0 -3.103 -1.768 12.730 +PT9 N6 N6 N NRD6 1 -5.294 -1.384 13.523 +PT9 H1 H1 H H 0 -7.647 2.633 15.365 +PT9 H2 H2 H H 0 -9.063 0.868 8.112 +PT9 H3 H3 H H 0 -7.747 -0.101 6.451 +PT9 H4 H4 H H 0 -5.673 -1.003 7.015 +PT9 H5 H5 H H 0 -6.076 1.467 14.162 +PT9 H6 H6 H H 0 -9.703 3.117 14.363 +PT9 H7 H7 H H 0 -10.100 2.404 12.189 +PT9 H8 H8 H H 0 -3.527 -1.419 7.704 +PT9 H9 H9 H H 0 -1.553 -2.243 8.630 +PT9 H10 H10 H H 0 -1.357 -2.405 10.947 +PT9 H11 H11 H H 0 -2.676 -2.284 15.217 +PT9 H12 H12 H H 0 -4.196 -2.263 16.973 +PT9 H13 H13 H H 0 -6.424 -1.700 16.546 +PT9 H14 H14 H H 0 -7.045 -1.185 14.396 +PT9 H16 H16 H H 0 -9.370 1.204 10.375 +PT9 H15 H15 H H 0 -2.262 -1.849 13.000 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PT9 C2 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +PT9 N3 N[6a](C[6a]C[6a]2)(C[6a]C[6a]N){1|N<2>,2|C<3>,2|H<1>} +PT9 N4 N[6a](C[6a]C[6a]2)(C[6a]C[6a]N){1|N<2>,2|C<3>,2|H<1>} +PT9 C5 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[6a]H){1|C<3>,2|H<1>} +PT9 C6 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[6a]H){1|H<1>,2|C<3>} +PT9 C7 C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(H){1|C<3>,1|H<1>} +PT9 C8 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|N<2>,1|N<3>} +PT9 C9 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +PT9 C1 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +PT9 C3 C[6a](C[6a]C[6a]H)2(H){1|H<1>,1|N<2>,1|N<3>} +PT9 C4 C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(H){1|C<3>,1|H<1>} +PT9 C10 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<3>,2|H<1>,3|C<3>} +PT9 C11 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<3>,2|H<1>,3|C<3>} +PT9 C12 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +PT9 C13 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|N<2>,1|N<3>} +PT9 C14 C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(H){1|C<3>,1|H<1>} +PT9 C15 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[6a]H){1|H<1>,2|C<3>} +PT9 C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[6a]H){1|C<3>,2|H<1>} +PT9 C17 C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(H){1|C<3>,1|H<1>} +PT9 C18 C[6a](C[6a]C[6a]H)2(H){1|H<1>,1|N<2>,1|N<3>} +PT9 C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +PT9 C20 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +PT9 N1 N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<3>,2|H<1>} +PT9 N2 N(C[6a]C[6a]N[6a])2(H) +PT9 N5 N(C[6a]C[6a]N[6a])2(H) +PT9 N6 N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<3>,2|H<1>} +PT9 H1 H(C[6a]C[6a]2) +PT9 H2 H(C[6a]C[6a]2) +PT9 H3 H(C[6a]C[6a]2) +PT9 H4 H(C[6a]C[6a]2) +PT9 H5 H(C[6a]C[6a]N[6a]) +PT9 H6 H(C[6a]C[6a]2) +PT9 H7 H(C[6a]C[6a]2) +PT9 H8 H(C[6a]C[6a]2) +PT9 H9 H(C[6a]C[6a]2) +PT9 H10 H(C[6a]C[6a]2) +PT9 H11 H(C[6a]C[6a]2) +PT9 H12 H(C[6a]C[6a]2) +PT9 H13 H(C[6a]C[6a]2) +PT9 H14 H(C[6a]C[6a]N[6a]) +PT9 H16 H(NC[6a]2) +PT9 H15 H(NC[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +PT9 N3 PT1 SINGLE n 2.02 0.03 2.02 0.03 +PT9 N4 PT1 SINGLE n 2.02 0.03 2.02 0.03 +PT9 PT1 N1 SINGLE n 2.02 0.03 2.02 0.03 +PT9 PT1 N6 SINGLE n 2.02 0.03 2.02 0.03 +PT9 C8 C9 DOUBLE y 1.385 0.0100 1.385 0.0100 +PT9 C7 C8 SINGLE y 1.377 0.0100 1.377 0.0100 +PT9 C9 C10 SINGLE y 1.391 0.0100 1.391 0.0100 +PT9 C6 C7 DOUBLE y 1.397 0.0100 1.397 0.0100 +PT9 C12 C13 DOUBLE y 1.385 0.0100 1.385 0.0100 +PT9 C11 C12 SINGLE y 1.391 0.0100 1.391 0.0100 +PT9 C10 C11 SINGLE n 1.487 0.0100 1.487 0.0100 +PT9 N3 C10 DOUBLE y 1.343 0.0100 1.343 0.0100 +PT9 C13 C14 SINGLE y 1.377 0.0100 1.377 0.0100 +PT9 N4 C11 DOUBLE y 1.343 0.0100 1.343 0.0100 +PT9 N3 C6 SINGLE y 1.337 0.0100 1.337 0.0100 +PT9 C6 N2 SINGLE n 1.386 0.0100 1.386 0.0100 +PT9 C5 N2 SINGLE n 1.378 0.0177 1.378 0.0177 +PT9 C14 C15 DOUBLE y 1.397 0.0100 1.397 0.0100 +PT9 N4 C15 SINGLE y 1.337 0.0100 1.337 0.0100 +PT9 C15 N5 SINGLE n 1.386 0.0100 1.386 0.0100 +PT9 C5 C4 DOUBLE y 1.398 0.0100 1.398 0.0100 +PT9 C5 N1 SINGLE y 1.339 0.0100 1.339 0.0100 +PT9 C3 C4 SINGLE y 1.374 0.0115 1.374 0.0115 +PT9 C1 N1 DOUBLE y 1.343 0.0110 1.343 0.0110 +PT9 C16 N5 SINGLE n 1.378 0.0177 1.378 0.0177 +PT9 C2 C3 DOUBLE y 1.379 0.0142 1.379 0.0142 +PT9 C16 N6 SINGLE y 1.339 0.0100 1.339 0.0100 +PT9 C20 N6 DOUBLE y 1.343 0.0110 1.343 0.0110 +PT9 C16 C17 DOUBLE y 1.398 0.0100 1.398 0.0100 +PT9 C2 C1 SINGLE y 1.373 0.0197 1.373 0.0197 +PT9 C19 C20 SINGLE y 1.373 0.0197 1.373 0.0197 +PT9 C17 C18 SINGLE y 1.374 0.0115 1.374 0.0115 +PT9 C18 C19 DOUBLE y 1.379 0.0142 1.379 0.0142 +PT9 C2 H1 SINGLE n 1.085 0.0150 0.943 0.0187 +PT9 C7 H2 SINGLE n 1.085 0.0150 0.942 0.0200 +PT9 C8 H3 SINGLE n 1.085 0.0150 0.946 0.0152 +PT9 C9 H4 SINGLE n 1.085 0.0150 0.944 0.0200 +PT9 C1 H5 SINGLE n 1.085 0.0150 0.943 0.0175 +PT9 C3 H6 SINGLE n 1.085 0.0150 0.944 0.0187 +PT9 C4 H7 SINGLE n 1.085 0.0150 0.942 0.0200 +PT9 C12 H8 SINGLE n 1.085 0.0150 0.944 0.0200 +PT9 C13 H9 SINGLE n 1.085 0.0150 0.946 0.0152 +PT9 C14 H10 SINGLE n 1.085 0.0150 0.942 0.0200 +PT9 C17 H11 SINGLE n 1.085 0.0150 0.942 0.0200 +PT9 C18 H12 SINGLE n 1.085 0.0150 0.944 0.0187 +PT9 C19 H13 SINGLE n 1.085 0.0150 0.943 0.0187 +PT9 C20 H14 SINGLE n 1.085 0.0150 0.943 0.0175 +PT9 N2 H16 SINGLE n 1.013 0.0120 0.883 0.0200 +PT9 N5 H15 SINGLE n 1.013 0.0120 0.883 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +PT9 PT1 N3 C10 120.5700 5.0 +PT9 PT1 N3 C6 120.5700 5.0 +PT9 PT1 N4 C11 120.5700 5.0 +PT9 PT1 N4 C15 120.5700 5.0 +PT9 PT1 N1 C5 121.6205 5.0 +PT9 PT1 N1 C1 121.6205 5.0 +PT9 PT1 N6 C16 121.6205 5.0 +PT9 PT1 N6 C20 121.6205 5.0 +PT9 C3 C2 C1 118.605 1.50 +PT9 C3 C2 H1 120.765 1.50 +PT9 C1 C2 H1 120.630 1.50 +PT9 C10 N3 C6 118.860 1.50 +PT9 C11 N4 C15 118.860 1.50 +PT9 N2 C5 C4 121.320 3.00 +PT9 N2 C5 N1 116.605 3.00 +PT9 C4 C5 N1 122.074 1.50 +PT9 C7 C6 N3 122.734 1.50 +PT9 C7 C6 N2 120.347 3.00 +PT9 N3 C6 N2 116.919 3.00 +PT9 C8 C7 C6 118.315 1.50 +PT9 C8 C7 H2 121.094 1.50 +PT9 C6 C7 H2 120.591 1.50 +PT9 C9 C8 C7 119.707 1.50 +PT9 C9 C8 H3 120.335 1.50 +PT9 C7 C8 H3 119.958 1.50 +PT9 C8 C9 C10 118.912 1.50 +PT9 C8 C9 H4 120.647 1.50 +PT9 C10 C9 H4 120.441 1.50 +PT9 N1 C1 C2 123.988 1.50 +PT9 N1 C1 H5 117.663 1.50 +PT9 C2 C1 H5 118.349 1.50 +PT9 C4 C3 C2 119.994 1.50 +PT9 C4 C3 H6 119.721 1.50 +PT9 C2 C3 H6 120.285 1.50 +PT9 C5 C4 C3 118.580 1.50 +PT9 C5 C4 H7 120.458 1.50 +PT9 C3 C4 H7 120.962 1.50 +PT9 C9 C10 C11 121.774 1.50 +PT9 C9 C10 N3 121.472 1.50 +PT9 C11 C10 N3 116.754 1.72 +PT9 C12 C11 C10 121.774 1.50 +PT9 C12 C11 N4 121.472 1.50 +PT9 C10 C11 N4 116.754 1.72 +PT9 C13 C12 C11 118.912 1.50 +PT9 C13 C12 H8 120.647 1.50 +PT9 C11 C12 H8 120.441 1.50 +PT9 C12 C13 C14 119.707 1.50 +PT9 C12 C13 H9 120.335 1.50 +PT9 C14 C13 H9 119.958 1.50 +PT9 C13 C14 C15 118.315 1.50 +PT9 C13 C14 H10 121.094 1.50 +PT9 C15 C14 H10 120.591 1.50 +PT9 C14 C15 N4 122.734 1.50 +PT9 C14 C15 N5 120.347 3.00 +PT9 N4 C15 N5 116.919 3.00 +PT9 N5 C16 N6 116.605 3.00 +PT9 N5 C16 C17 121.320 3.00 +PT9 N6 C16 C17 122.074 1.50 +PT9 C16 C17 C18 118.580 1.50 +PT9 C16 C17 H11 120.458 1.50 +PT9 C18 C17 H11 120.962 1.50 +PT9 C17 C18 C19 119.994 1.50 +PT9 C17 C18 H12 119.721 1.50 +PT9 C19 C18 H12 120.285 1.50 +PT9 C20 C19 C18 118.605 1.50 +PT9 C20 C19 H13 120.630 1.50 +PT9 C18 C19 H13 120.765 1.50 +PT9 N6 C20 C19 123.988 1.50 +PT9 N6 C20 H14 117.663 1.50 +PT9 C19 C20 H14 118.349 1.50 +PT9 C5 N1 C1 116.759 1.50 +PT9 C6 N2 C5 128.923 3.00 +PT9 C6 N2 H16 115.539 3.00 +PT9 C5 N2 H16 115.539 3.00 +PT9 C15 N5 C16 128.923 3.00 +PT9 C15 N5 H15 115.539 3.00 +PT9 C16 N5 H15 115.539 3.00 +PT9 C16 N6 C20 116.759 1.50 +PT9 N3 PT1 N4 90.01 6.28 +PT9 N3 PT1 N6 180.0 5.03 +PT9 N3 PT1 N1 90.01 6.28 +PT9 N4 PT1 N6 90.01 6.28 +PT9 N4 PT1 N1 180.0 5.03 +PT9 N6 PT1 N1 90.01 6.28 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +PT9 const_0 N1 C1 C2 C3 0.000 0.0 1 +PT9 const_1 C1 C2 C3 C4 0.000 0.0 1 +PT9 sp2_sp2_1 C9 C10 C11 C12 180.000 5.0 2 +PT9 const_2 C10 C11 C12 C13 180.000 0.0 1 +PT9 const_3 C11 C12 C13 C14 0.000 0.0 1 +PT9 const_4 C12 C13 C14 C15 0.000 0.0 1 +PT9 const_5 C13 C14 C15 N5 180.000 0.0 1 +PT9 sp2_sp2_2 C14 C15 N5 C16 180.000 5.0 2 +PT9 const_6 N5 C16 C17 C18 180.000 0.0 1 +PT9 sp2_sp2_3 N6 C16 N5 C15 0.000 5.0 2 +PT9 const_7 N5 C16 N6 C20 180.000 0.0 1 +PT9 const_8 C16 C17 C18 C19 0.000 0.0 1 +PT9 const_9 C17 C18 C19 C20 0.000 0.0 1 +PT9 const_10 C9 C10 N3 C6 0.000 0.0 1 +PT9 const_11 N2 C6 N3 C10 180.000 0.0 1 +PT9 const_12 C18 C19 C20 N6 0.000 0.0 1 +PT9 const_13 C19 C20 N6 C16 0.000 0.0 1 +PT9 const_14 C12 C11 N4 C15 0.000 0.0 1 +PT9 const_15 N5 C15 N4 C11 180.000 0.0 1 +PT9 const_16 C3 C4 C5 N2 180.000 0.0 1 +PT9 const_17 N2 C5 N1 C1 180.000 0.0 1 +PT9 sp2_sp2_4 C4 C5 N2 C6 180.000 5.0 2 +PT9 sp2_sp2_5 C7 C6 N2 C5 180.000 5.0 2 +PT9 const_18 N2 C6 C7 C8 180.000 0.0 1 +PT9 const_19 C6 C7 C8 C9 0.000 0.0 1 +PT9 const_20 C7 C8 C9 C10 0.000 0.0 1 +PT9 const_21 C11 C10 C9 C8 180.000 0.0 1 +PT9 const_22 C2 C1 N1 C5 0.000 0.0 1 +PT9 const_23 C2 C3 C4 C5 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +PT9 plan-7 PT1 0.060 +PT9 plan-7 N3 0.060 +PT9 plan-7 C10 0.060 +PT9 plan-7 C6 0.060 +PT9 plan-8 PT1 0.060 +PT9 plan-8 N4 0.060 +PT9 plan-8 C11 0.060 +PT9 plan-8 C15 0.060 +PT9 plan-9 PT1 0.060 +PT9 plan-9 N1 0.060 +PT9 plan-9 C5 0.060 +PT9 plan-9 C1 0.060 +PT9 plan-10 PT1 0.060 +PT9 plan-10 N6 0.060 +PT9 plan-10 C16 0.060 +PT9 plan-10 C20 0.060 +PT9 plan-1 C1 0.020 +PT9 plan-1 C2 0.020 +PT9 plan-1 C3 0.020 +PT9 plan-1 C4 0.020 +PT9 plan-1 C5 0.020 +PT9 plan-1 H1 0.020 +PT9 plan-1 H5 0.020 +PT9 plan-1 H6 0.020 +PT9 plan-1 H7 0.020 +PT9 plan-1 N1 0.020 +PT9 plan-1 N2 0.020 +PT9 plan-2 C10 0.020 +PT9 plan-2 C11 0.020 +PT9 plan-2 C6 0.020 +PT9 plan-2 C7 0.020 +PT9 plan-2 C8 0.020 +PT9 plan-2 C9 0.020 +PT9 plan-2 H2 0.020 +PT9 plan-2 H3 0.020 +PT9 plan-2 H4 0.020 +PT9 plan-2 N2 0.020 +PT9 plan-2 N3 0.020 +PT9 plan-3 C10 0.020 +PT9 plan-3 C11 0.020 +PT9 plan-3 C12 0.020 +PT9 plan-3 C13 0.020 +PT9 plan-3 C14 0.020 +PT9 plan-3 C15 0.020 +PT9 plan-3 H10 0.020 +PT9 plan-3 H8 0.020 +PT9 plan-3 H9 0.020 +PT9 plan-3 N4 0.020 +PT9 plan-3 N5 0.020 +PT9 plan-4 C16 0.020 +PT9 plan-4 C17 0.020 +PT9 plan-4 C18 0.020 +PT9 plan-4 C19 0.020 +PT9 plan-4 C20 0.020 +PT9 plan-4 H11 0.020 +PT9 plan-4 H12 0.020 +PT9 plan-4 H13 0.020 +PT9 plan-4 H14 0.020 +PT9 plan-4 N5 0.020 +PT9 plan-4 N6 0.020 +PT9 plan-5 C5 0.020 +PT9 plan-5 C6 0.020 +PT9 plan-5 H16 0.020 +PT9 plan-5 N2 0.020 +PT9 plan-6 C15 0.020 +PT9 plan-6 C16 0.020 +PT9 plan-6 H15 0.020 +PT9 plan-6 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PT9 ring-1 C2 YES +PT9 ring-1 C5 YES +PT9 ring-1 C1 YES +PT9 ring-1 C3 YES +PT9 ring-1 C4 YES +PT9 ring-1 N1 YES +PT9 ring-2 N3 YES +PT9 ring-2 C6 YES +PT9 ring-2 C7 YES +PT9 ring-2 C8 YES +PT9 ring-2 C9 YES +PT9 ring-2 C10 YES +PT9 ring-3 N4 YES +PT9 ring-3 C11 YES +PT9 ring-3 C12 YES +PT9 ring-3 C13 YES +PT9 ring-3 C14 YES +PT9 ring-3 C15 YES +PT9 ring-4 C16 YES +PT9 ring-4 C17 YES +PT9 ring-4 C18 YES +PT9 ring-4 C19 YES +PT9 ring-4 C20 YES +PT9 ring-4 N6 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PT9 acedrg 311 'dictionary generator' +PT9 'acedrg_database' 12 'data source' +PT9 rdkit 2019.09.1 'Chemoinformatics tool' +PT9 servalcat 0.4.93 'optimization tool' +PT9 metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/PTE.cif b/p/PTE.cif index 4dc50086b..a9f042d69 100644 --- a/p/PTE.cif +++ b/p/PTE.cif @@ -7,95 +7,98 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PTE PTE 'TUNGSTOPTERIN COFACTOR ' NON-POLYMER 77 52 . +PTE PTE "TUNGSTOPTERIN COFACTOR" NON-POLYMER 77 50 . data_comp_PTE loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PTE O7P O OP -0.500 -0.277 0.057 0.654 -PTE P2 P P 0.000 -0.603 1.378 1.334 -PTE O6P O OP -0.500 -0.918 2.520 0.384 -PTE O8P O O2 0.000 0.704 1.777 2.167 -PTE C21 C CH2 0.000 1.854 1.880 1.304 -PTE H211 H H 0.000 1.627 2.535 0.460 -PTE H212 H H 0.000 2.128 0.890 0.931 -PTE C22 C CH1 0.000 3.005 2.457 2.096 -PTE H22 H H 0.000 2.717 3.449 2.470 -PTE O22 O O2 0.000 3.129 1.557 3.210 -PTE C34 C CH1 0.000 4.259 1.902 3.980 -PTE H34 H H 0.000 4.177 2.962 4.260 -PTE N33 N NH1 0.000 4.476 1.120 5.195 -PTE H33 H H 0.000 4.435 1.522 6.120 -PTE C32 C CR6 0.000 4.735 -0.176 4.979 -PTE N31 N NRD6 0.000 4.535 -1.109 5.920 -PTE C30 C CR6 0.000 5.116 -2.329 5.809 -PTE N30 N NH2 0.000 4.753 -3.248 6.742 -PTE H302 H H 0.000 5.149 -4.177 6.717 -PTE H301 H H 0.000 4.087 -3.003 7.461 -PTE N29 N NR16 0.000 5.801 -2.693 4.726 -PTE H29 H H 0.000 6.296 -3.607 4.741 -PTE C28 C CR6 0.000 5.886 -1.946 3.619 -PTE O28 O O 0.000 5.199 -2.429 2.688 -PTE C27 C CR6 0.000 5.587 -0.517 3.804 -PTE N26 N NH1 0.000 5.684 0.334 2.758 -PTE H26 H H 0.000 5.898 0.009 1.826 -PTE C25 C CH1 0.000 5.465 1.742 3.047 -PTE H25 H H 0.000 6.348 2.102 3.594 -PTE C24 C C 0.000 5.370 2.541 1.786 -PTE S24 S SH1 0.000 6.802 2.903 0.957 -PTE H24 H H 0.000 7.558 3.703 1.704 -PTE C23 C C 0.000 4.199 2.606 1.182 -PTE S23 S SH1 0.000 4.101 3.609 -0.183 -PTE H23 H H 0.000 5.310 4.083 -0.475 -PTE O5P O O2 0.000 -1.887 1.125 2.304 -PTE MG1 MG MG 0.000 -3.311 0.437 1.123 -PTE O1G O OH1 0.000 -3.522 1.746 -0.515 -PTE HO12 H H 0.000 -3.759 2.678 -0.373 -PTE O2G O OH1 0.000 -2.562 -1.188 0.009 -PTE HO22 H H 0.000 -2.228 -1.981 0.460 -PTE O1P O O2 0.000 -5.135 -0.067 1.696 -PTE P1 P P 0.000 -5.889 -0.564 0.340 -PTE O2P O OP -0.500 -5.249 -1.855 -0.141 -PTE O3P O OP -0.500 -5.840 0.580 -0.660 -PTE O4P O O2 0.000 -7.441 -0.858 0.586 -PTE C1 C CH2 0.000 -8.102 -1.183 -0.656 -PTE H11 H H 0.000 -7.581 -1.999 -1.160 -PTE H12 H H 0.000 -8.129 -0.310 -1.311 -PTE C2 C CH1 0.000 -9.511 -1.610 -0.327 -PTE H2 H H 0.000 -9.475 -2.492 0.329 -PTE O2 O O2 0.000 -10.012 -0.486 0.422 -PTE C14 C CH1 0.000 -11.356 -0.745 0.741 -PTE H14 H H 0.000 -11.401 -1.736 1.214 -PTE C5 C CH1 0.000 -12.105 -0.831 -0.591 -PTE H5 H H 0.000 -13.117 -1.193 -0.362 -PTE C4 C C 0.000 -11.529 -1.771 -1.597 -PTE S4 S S2 0.000 -12.527 -2.348 -2.807 -PTE W1 W W 0.000 -14.758 -1.359 -2.241 -PTE C3 C C 0.000 -10.228 -1.975 -1.606 -PTE S3 S SH1 0.000 -9.619 -3.178 -2.635 -PTE H3 H H 0.000 -10.605 -3.668 -3.380 -PTE N13 N NH1 0.000 -12.040 0.198 1.621 -PTE H13 H H 0.000 -12.344 -0.046 2.553 -PTE C12 C CR6 0.000 -12.231 1.407 1.091 -PTE C7 C CR6 0.000 -12.569 1.485 -0.356 -PTE N6 N NH1 0.000 -12.254 0.477 -1.188 -PTE H6 H H 0.000 -12.129 0.627 -2.179 -PTE N11 N NRD6 0.000 -12.419 2.494 1.846 -PTE C10 C CR6 0.000 -12.925 3.620 1.290 -PTE N10 N NH2 0.000 -12.953 4.709 2.099 -PTE H102 H H 0.000 -12.610 4.643 3.047 -PTE H101 H H 0.000 -13.316 5.586 1.755 -PTE N9 N NR16 0.000 -13.119 3.754 -0.021 -PTE H9 H H 0.000 -13.570 4.625 -0.366 -PTE C8 C CR6 0.000 -12.767 2.829 -0.915 -PTE O8 O O 0.000 -11.770 3.190 -1.585 +PTE W1 W1 W W 1.00 18.960 -1.166 -20.002 +PTE MG1 MG1 MG MG 2.00 20.221 4.907 -26.339 +PTE C1 C1 C CH2 0 19.849 1.253 -25.861 +PTE C2 C2 C CH1 0 20.581 0.362 -24.853 +PTE C3 C3 C CR6 0 20.058 0.440 -23.424 +PTE S3 S3 S SH1 0 18.332 0.108 -23.151 +PTE C4 C4 C CR6 0 20.865 0.725 -22.399 +PTE S4 S4 S S1 -1 20.288 0.992 -20.843 +PTE C5 C5 C CH1 0 22.397 0.764 -22.512 +PTE N6 N6 N NR16 0 22.941 2.072 -22.143 +PTE C7 C7 C CR66 0 24.182 2.506 -22.579 +PTE C8 C8 C CR6 0 24.827 3.652 -21.986 +PTE O8 O8 O O 0 24.384 4.312 -21.051 +PTE N9 N9 N NR16 0 26.069 3.973 -22.526 +PTE C10 C10 C CR6 0 26.621 3.271 -23.560 +PTE N10 N10 N NH2 0 27.809 3.662 -24.014 +PTE N11 N11 N NRD6 0 26.022 2.220 -24.127 +PTE C12 C12 C CR66 0 24.813 1.838 -23.646 +PTE N13 N13 N NR16 0 24.228 0.768 -24.253 +PTE C14 C14 C CH1 0 22.890 0.291 -23.916 +PTE O2 O2 O O2 0 21.974 0.730 -24.936 +PTE C21 C21 C CH2 0 18.818 5.842 -23.072 +PTE C22 C22 C CH1 0 17.503 5.815 -22.291 +PTE C23 C23 C CR6 0 17.171 4.451 -21.710 +PTE S23 S23 S SH1 0 18.220 3.817 -20.422 +PTE C24 C24 C CR6 0 16.066 3.737 -22.168 +PTE S24 S24 S SH1 0 15.731 2.075 -21.674 +PTE C25 C25 C CH1 0 15.011 4.333 -23.084 +PTE N26 N26 N NR16 0 15.046 3.746 -24.425 +PTE C27 C27 C CR66 0 14.535 4.410 -25.530 +PTE C28 C28 C CR6 0 14.341 3.737 -26.791 +PTE O28 O28 O O 0 14.574 2.552 -27.006 +PTE N29 N29 N NR16 0 13.817 4.532 -27.806 +PTE C30 C30 C CR6 0 13.529 5.856 -27.626 +PTE N30 N30 N NH2 0 13.038 6.531 -28.662 +PTE N31 N31 N NRD6 0 13.717 6.490 -26.466 +PTE C32 C32 C CR66 0 14.208 5.778 -25.423 +PTE N33 N33 N NR16 0 14.407 6.457 -24.259 +PTE C34 C34 C CH1 0 15.130 5.887 -23.129 +PTE O22 O22 O O2 0 16.507 6.301 -23.216 +PTE P1 P1 P P 0 20.479 2.545 -28.122 +PTE O1P O1P O OP -1 21.358 3.611 -27.480 +PTE O2P O2P O OP -1 21.045 2.059 -29.447 +PTE O3P O3P O O 0 19.021 2.969 -28.256 +PTE O4P O4P O O2 0 20.530 1.250 -27.145 +PTE P2 P2 P P 0 20.155 7.417 -24.765 +PTE O5P O5P O OP -1 19.538 6.829 -26.027 +PTE O6P O6P O OP -1 20.311 8.926 -24.855 +PTE O7P O7P O O 0 21.458 6.740 -24.357 +PTE O8P O8P O O2 0 19.084 7.178 -23.568 +PTE O1G O1G O OH2 0 18.150 5.074 -26.380 +PTE O2G O2G O OH2 0 21.769 3.986 -25.307 +PTE H11 H11 H H 0 19.802 2.166 -25.505 +PTE H12 H12 H H 0 18.931 0.926 -25.976 +PTE H2 H2 H H 0 20.483 -0.576 -25.167 +PTE H3 H3 H HSH1 0 17.870 0.160 -22.017 +PTE H5 H5 H H 0 22.747 0.100 -21.864 +PTE H6 H6 H H 0 22.477 2.602 -21.631 +PTE H9 H9 H H 0 26.508 4.658 -22.191 +PTE H101 H101 H H 0 28.191 3.233 -24.678 +PTE H102 H102 H H 0 28.221 4.349 -23.653 +PTE H13 H13 H H 0 24.684 0.344 -24.881 +PTE H14 H14 H H 0 22.919 -0.699 -23.922 +PTE H211 H211 H H 0 18.761 5.209 -23.818 +PTE H212 H212 H H 0 19.550 5.555 -22.486 +PTE H22 H22 H H 0 17.586 6.465 -21.544 +PTE H23 H23 H HSH1 0 17.987 2.721 -19.925 +PTE H24 H24 H HSH1 0 14.743 1.494 -22.108 +PTE H25 H25 H H 0 14.126 4.131 -22.687 +PTE H26 H26 H H 0 15.395 2.957 -24.541 +PTE H29 H29 H H 0 13.673 4.165 -28.593 +PTE H301 H301 H H 0 12.842 7.384 -28.580 +PTE H302 H302 H H 0 12.907 6.133 -29.433 +PTE H33 H33 H H 0 14.079 7.275 -24.191 +PTE H34 H34 H H 0 14.738 6.261 -22.301 +PTE HO11 HO11 H H 0 17.797 4.293 -26.275 +PTE HO12 HO12 H H 0 17.900 5.368 -27.152 +PTE HO21 HO21 H H 0 21.505 3.785 -24.510 +PTE HO22 HO22 H H 0 22.431 4.533 -25.230 loop_ _chem_comp_tree.comp_id @@ -103,181 +106,266 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -PTE O7P n/a P2 START -PTE P2 O7P O5P . -PTE O6P P2 . . -PTE O8P P2 C21 . -PTE C21 O8P C22 . -PTE H211 C21 . . -PTE H212 C21 . . -PTE C22 C21 O22 . -PTE H22 C22 . . -PTE O22 C22 C34 . -PTE C34 O22 C25 . -PTE H34 C34 . . -PTE N33 C34 C32 . -PTE H33 N33 . . -PTE C32 N33 C27 . -PTE N31 C32 C30 . -PTE C30 N31 N29 . -PTE N30 C30 H301 . -PTE H302 N30 . . -PTE H301 N30 . . -PTE N29 C30 C28 . -PTE H29 N29 . . -PTE C28 N29 O28 . -PTE O28 C28 . . -PTE C27 C32 N26 . -PTE N26 C27 H26 . -PTE H26 N26 . . -PTE C25 C34 C24 . -PTE H25 C25 . . -PTE C24 C25 C23 . -PTE S24 C24 H24 . -PTE H24 S24 . . -PTE C23 C24 S23 . -PTE S23 C23 H23 . -PTE H23 S23 . . -PTE O5P P2 MG1 . -PTE MG1 O5P O1P . -PTE O1G MG1 HO12 . -PTE HO12 O1G . . -PTE O2G MG1 HO22 . -PTE HO22 O2G . . -PTE O1P MG1 P1 . -PTE P1 O1P O4P . -PTE O2P P1 . . -PTE O3P P1 . . -PTE O4P P1 C1 . -PTE C1 O4P C2 . -PTE H11 C1 . . -PTE H12 C1 . . -PTE C2 C1 O2 . -PTE H2 C2 . . -PTE O2 C2 C14 . -PTE C14 O2 N13 . -PTE H14 C14 . . -PTE C5 C14 C4 . -PTE H5 C5 . . -PTE C4 C5 C3 . -PTE S4 C4 W1 . -PTE W1 S4 . . -PTE C3 C4 S3 . -PTE S3 C3 H3 . -PTE H3 S3 . . -PTE N13 C14 C12 . -PTE H13 N13 . . -PTE C12 N13 N11 . -PTE C7 C12 N6 . -PTE N6 C7 H6 . -PTE H6 N6 . . -PTE N11 C12 C10 . -PTE C10 N11 N9 . -PTE N10 C10 H101 . -PTE H102 N10 . . -PTE H101 N10 . . -PTE N9 C10 C8 . -PTE H9 N9 . . -PTE C8 N9 O8 . -PTE O8 C8 . END -PTE C2 C3 . ADD -PTE C5 N6 . ADD -PTE C7 C8 . ADD -PTE C22 C23 . ADD -PTE C25 N26 . ADD -PTE C27 C28 . ADD +PTE O7P n/a P2 START +PTE P2 O7P O5P . +PTE O6P P2 . . +PTE O8P P2 C21 . +PTE C21 O8P C22 . +PTE H211 C21 . . +PTE H212 C21 . . +PTE C22 C21 O22 . +PTE H22 C22 . . +PTE O22 C22 C34 . +PTE C34 O22 C25 . +PTE H34 C34 . . +PTE N33 C34 C32 . +PTE H33 N33 . . +PTE C32 N33 C27 . +PTE N31 C32 C30 . +PTE C30 N31 N29 . +PTE N30 C30 H301 . +PTE H302 N30 . . +PTE H301 N30 . . +PTE N29 C30 C28 . +PTE H29 N29 . . +PTE C28 N29 O28 . +PTE O28 C28 . . +PTE C27 C32 N26 . +PTE N26 C27 H26 . +PTE H26 N26 . . +PTE C25 C34 C24 . +PTE H25 C25 . . +PTE C24 C25 C23 . +PTE S24 C24 H24 . +PTE H24 S24 . . +PTE C23 C24 S23 . +PTE S23 C23 H23 . +PTE H23 S23 . . +PTE O5P P2 MG1 . +PTE MG1 O5P O1P . +PTE O1G MG1 HO12 . +PTE HO12 O1G . . +PTE O2G MG1 HO22 . +PTE HO22 O2G . . +PTE O1P MG1 P1 . +PTE P1 O1P O4P . +PTE O2P P1 . . +PTE O3P P1 . . +PTE O4P P1 C1 . +PTE C1 O4P C2 . +PTE H11 C1 . . +PTE H12 C1 . . +PTE C2 C1 O2 . +PTE H2 C2 . . +PTE O2 C2 C14 . +PTE C14 O2 N13 . +PTE H14 C14 . . +PTE C5 C14 C4 . +PTE H5 C5 . . +PTE C4 C5 C3 . +PTE S4 C4 W1 . +PTE W1 S4 . . +PTE C3 C4 S3 . +PTE S3 C3 H3 . +PTE H3 S3 . . +PTE N13 C14 C12 . +PTE H13 N13 . . +PTE C12 N13 N11 . +PTE C7 C12 N6 . +PTE N6 C7 H6 . +PTE H6 N6 . . +PTE N11 C12 C10 . +PTE C10 N11 N9 . +PTE N10 C10 H101 . +PTE H102 N10 . . +PTE H101 N10 . . +PTE N9 C10 C8 . +PTE H9 N9 . . +PTE C8 N9 O8 . +PTE O8 C8 . END +PTE C2 C3 . ADD +PTE C5 N6 . ADD +PTE C7 C8 . ADD +PTE C22 C23 . ADD +PTE C25 N26 . ADD +PTE C27 C28 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PTE C1 C(C[6]C[6]O[6]H)(OP)(H)2 +PTE C2 C[6](O[6]C[6,6])(C[6]C[6]S)(CHHO)(H){1|C<4>,1|H<1>,1|N<3>,1|S<1>} +PTE C3 C[6](C[6]C[6,6]S)(C[6]O[6]CH)(SH){1|C<4>,1|H<1>,1|N<3>} +PTE S3 S(C[6]C[6]2)(H) +PTE C4 C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]S)(S){1|C<3>,1|C<4>,1|N<3>,1|O<2>,3|H<1>} +PTE S4 S(C[6]C[6,6]C[6]) +PTE C5 C[6,6](C[6,6]N[6]O[6]H)(N[6]C[6,6a]H)(C[6]C[6]S)(H){1|C<4>,1|H<1>,1|S<2>,2|C<3>} +PTE N6 N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(H){1|C<3>,1|H<1>,1|N<2>,1|O<1>,1|O<2>,1|S<1>,2|N<3>} +PTE C7 C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]O)(N[6]C[6,6]H){1|C<4>,2|C<3>,3|H<1>} +PTE C8 C[6a](C[6,6a]C[6,6a]N[6])(N[6a]C[6a]H)(O){1|C<4>,1|H<1>,1|N<2>,2|N<3>} +PTE O8 O(C[6a]C[6,6a]N[6a]) +PTE N9 N[6a](C[6a]C[6,6a]O)(C[6a]N[6a]N)(H){1|C<3>,1|N<3>} +PTE C10 C[6a](N[6a]C[6,6a])(N[6a]C[6a]H)(NHH){1|C<3>,1|N<3>,1|O<1>} +PTE N10 N(C[6a]N[6a]2)(H)2 +PTE N11 N[6a](C[6,6a]C[6,6a]N[6])(C[6a]N[6a]N){1|C<3>,1|C<4>,1|N<3>,2|H<1>} +PTE C12 C[6,6a](C[6,6a]C[6a]N[6])(N[6]C[6,6]H)(N[6a]C[6a]){1|C<4>,1|O<1>,1|O<2>,2|H<1>,2|N<3>} +PTE N13 N[6](C[6,6a]C[6,6a]N[6a])(C[6,6]C[6,6]O[6]H)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>} +PTE C14 C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a]H)(O[6]C[6])(H){1|C<4>,1|N<2>,1|S<1>,2|C<3>,2|H<1>} +PTE O2 O[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]CH){1|N<3>,1|S<2>,2|C<3>,2|H<1>} +PTE C21 C(C[6]C[6]O[6]H)(OP)(H)2 +PTE C22 C[6](O[6]C[6,6])(C[6]C[6]S)(CHHO)(H){1|C<4>,1|H<1>,1|N<3>,1|S<2>} +PTE C23 C[6](C[6]C[6,6]S)(C[6]O[6]CH)(SH){1|C<4>,1|H<1>,1|N<3>} +PTE S23 S(C[6]C[6]2)(H) +PTE C24 C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]S)(SH){1|C<3>,1|C<4>,1|N<3>,1|O<2>,3|H<1>} +PTE S24 S(C[6]C[6,6]C[6])(H) +PTE C25 C[6,6](C[6,6]N[6]O[6]H)(N[6]C[6,6a]H)(C[6]C[6]S)(H){1|C<4>,1|H<1>,1|S<2>,2|C<3>} +PTE N26 N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(H){1|C<3>,1|H<1>,1|N<2>,1|O<1>,1|O<2>,1|S<2>,2|N<3>} +PTE C27 C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]O)(N[6]C[6,6]H){1|C<4>,2|C<3>,3|H<1>} +PTE C28 C[6a](C[6,6a]C[6,6a]N[6])(N[6a]C[6a]H)(O){1|C<4>,1|H<1>,1|N<2>,2|N<3>} +PTE O28 O(C[6a]C[6,6a]N[6a]) +PTE N29 N[6a](C[6a]C[6,6a]O)(C[6a]N[6a]N)(H){1|C<3>,1|N<3>} +PTE C30 C[6a](N[6a]C[6,6a])(N[6a]C[6a]H)(NHH){1|C<3>,1|N<3>,1|O<1>} +PTE N30 N(C[6a]N[6a]2)(H)2 +PTE N31 N[6a](C[6,6a]C[6,6a]N[6])(C[6a]N[6a]N){1|C<3>,1|C<4>,1|N<3>,2|H<1>} +PTE C32 C[6,6a](C[6,6a]C[6a]N[6])(N[6]C[6,6]H)(N[6a]C[6a]){1|C<4>,1|O<1>,1|O<2>,2|H<1>,2|N<3>} +PTE N33 N[6](C[6,6a]C[6,6a]N[6a])(C[6,6]C[6,6]O[6]H)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>} +PTE C34 C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a]H)(O[6]C[6])(H){1|C<4>,1|N<2>,1|S<2>,2|C<3>,2|H<1>} +PTE O22 O[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]CH){1|N<3>,1|S<2>,2|C<3>,2|H<1>} +PTE P1 P(OC)(O)3 +PTE O1P O(PO3) +PTE O2P O(PO3) +PTE O3P O(PO3) +PTE O4P O(CC[6]HH)(PO3) +PTE P2 P(OC)(O)3 +PTE O5P O(PO3) +PTE O6P O(PO3) +PTE O7P O(PO3) +PTE O8P O(CC[6]HH)(PO3) +PTE O1G O(H)2 +PTE O2G O(H)2 +PTE H11 H(CC[6]HO) +PTE H12 H(CC[6]HO) +PTE H2 H(C[6]C[6]O[6]C) +PTE H3 H(SC[6]) +PTE H5 H(C[6,6]C[6,6]C[6]N[6]) +PTE H6 H(N[6]C[6,6a]C[6,6]) +PTE H9 H(N[6a]C[6a]2) +PTE H101 H(NC[6a]H) +PTE H102 H(NC[6a]H) +PTE H13 H(N[6]C[6,6a]C[6,6]) +PTE H14 H(C[6,6]C[6,6]N[6]O[6]) +PTE H211 H(CC[6]HO) +PTE H212 H(CC[6]HO) +PTE H22 H(C[6]C[6]O[6]C) +PTE H23 H(SC[6]) +PTE H24 H(SC[6]) +PTE H25 H(C[6,6]C[6,6]C[6]N[6]) +PTE H26 H(N[6]C[6,6a]C[6,6]) +PTE H29 H(N[6a]C[6a]2) +PTE H301 H(NC[6a]H) +PTE H302 H(NC[6a]H) +PTE H33 H(N[6]C[6,6a]C[6,6]) +PTE H34 H(C[6,6]C[6,6]N[6]O[6]) +PTE HO11 H(OH) +PTE HO12 H(OH) +PTE HO21 H(OH) +PTE HO22 H(OH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PTE C2 C1 single 1.524 0.020 1.524 0.020 -PTE C1 O4P single 1.426 0.020 1.426 0.020 -PTE H11 C1 single 1.089 0.010 0.989 0.005 -PTE H12 C1 single 1.089 0.010 0.989 0.005 -PTE C2 C3 single 1.500 0.020 1.500 0.020 -PTE O2 C2 single 1.426 0.020 1.426 0.020 -PTE H2 C2 single 1.089 0.010 0.989 0.005 -PTE S3 C3 single 1.690 0.020 1.690 0.020 -PTE C3 C4 double 1.330 0.020 1.330 0.020 -PTE H3 S3 single 1.338 0.010 1.171 0.208 -PTE S4 C4 single 1.665 0.020 1.665 0.020 -PTE C4 C5 single 1.500 0.020 1.500 0.020 -PTE W1 S4 single 2.500 0.020 2.500 0.020 -PTE C5 N6 single 1.450 0.020 1.450 0.020 -PTE C5 C14 single 1.524 0.020 1.524 0.020 -PTE H5 C5 single 1.089 0.010 0.989 0.005 -PTE N6 C7 single 1.350 0.020 1.350 0.020 -PTE H6 N6 single 1.016 0.010 0.899 0.007 -PTE C7 C8 single 1.487 0.020 1.487 0.020 -PTE C7 C12 double 1.487 0.020 1.487 0.020 -PTE O8 C8 double 1.250 0.020 1.250 0.020 -PTE C8 N9 single 1.337 0.020 1.337 0.020 -PTE N9 C10 single 1.337 0.020 1.337 0.020 -PTE H9 N9 single 1.016 0.010 0.899 0.007 -PTE N10 C10 single 1.355 0.020 1.355 0.020 -PTE C10 N11 double 1.350 0.020 1.350 0.020 -PTE H101 N10 single 1.016 0.010 0.899 0.007 -PTE H102 N10 single 1.016 0.010 0.899 0.007 -PTE N11 C12 single 1.350 0.020 1.350 0.020 -PTE C12 N13 single 1.350 0.020 1.350 0.020 -PTE N13 C14 single 1.450 0.020 1.450 0.020 -PTE H13 N13 single 1.016 0.010 0.899 0.007 -PTE C14 O2 single 1.426 0.020 1.426 0.020 -PTE H14 C14 single 1.089 0.010 0.989 0.005 -PTE C22 C21 single 1.524 0.020 1.524 0.020 -PTE C21 O8P single 1.426 0.020 1.426 0.020 -PTE H211 C21 single 1.089 0.010 0.989 0.005 -PTE H212 C21 single 1.089 0.010 0.989 0.005 -PTE C22 C23 single 1.500 0.020 1.500 0.020 -PTE O22 C22 single 1.426 0.020 1.426 0.020 -PTE H22 C22 single 1.089 0.010 0.989 0.005 -PTE S23 C23 single 1.690 0.020 1.690 0.020 -PTE C23 C24 double 1.330 0.020 1.330 0.020 -PTE H23 S23 single 1.338 0.010 1.171 0.208 -PTE S24 C24 single 1.690 0.020 1.690 0.020 -PTE C24 C25 single 1.500 0.020 1.500 0.020 -PTE H24 S24 single 1.338 0.010 1.171 0.208 -PTE C25 N26 single 1.450 0.020 1.450 0.020 -PTE C25 C34 single 1.524 0.020 1.524 0.020 -PTE H25 C25 single 1.089 0.010 0.989 0.005 -PTE N26 C27 single 1.350 0.020 1.350 0.020 -PTE H26 N26 single 1.016 0.010 0.899 0.007 -PTE C27 C28 single 1.487 0.020 1.487 0.020 -PTE C27 C32 double 1.487 0.020 1.487 0.020 -PTE O28 C28 double 1.250 0.020 1.250 0.020 -PTE C28 N29 single 1.337 0.020 1.337 0.020 -PTE N29 C30 single 1.337 0.020 1.337 0.020 -PTE H29 N29 single 1.016 0.010 0.899 0.007 -PTE N30 C30 single 1.355 0.020 1.355 0.020 -PTE C30 N31 double 1.350 0.020 1.350 0.020 -PTE H301 N30 single 1.016 0.010 0.899 0.007 -PTE H302 N30 single 1.016 0.010 0.899 0.007 -PTE N31 C32 single 1.350 0.020 1.350 0.020 -PTE C32 N33 single 1.350 0.020 1.350 0.020 -PTE N33 C34 single 1.450 0.020 1.450 0.020 -PTE H33 N33 single 1.016 0.010 0.899 0.007 -PTE C34 O22 single 1.426 0.020 1.426 0.020 -PTE H34 C34 single 1.089 0.010 0.989 0.005 -PTE P1 O1P single 1.610 0.020 1.610 0.020 -PTE O2P P1 deloc 1.510 0.020 1.510 0.020 -PTE O3P P1 deloc 1.510 0.020 1.510 0.020 -PTE O4P P1 single 1.610 0.020 1.610 0.020 -PTE O1P MG1 single 1.970 0.020 1.970 0.020 -PTE O5P P2 single 1.610 0.020 1.610 0.020 -PTE O6P P2 deloc 1.510 0.020 1.510 0.020 -PTE P2 O7P deloc 1.510 0.020 1.510 0.020 -PTE O8P P2 single 1.610 0.020 1.610 0.020 -PTE MG1 O5P single 1.970 0.020 1.970 0.020 -PTE O1G MG1 single 2.069 0.020 2.069 0.020 -PTE O2G MG1 single 2.069 0.020 2.069 0.020 -PTE HO12 O1G single 0.970 0.012 0.839 0.014 -PTE HO22 O2G single 0.970 0.012 0.839 0.014 +PTE S4 W1 SINGLE n 2.67 0.2 2.67 0.2 +PTE O1P MG1 SINGLE n 2.07 0.06 2.07 0.06 +PTE O5P MG1 SINGLE n 2.07 0.06 2.07 0.06 +PTE MG1 O1G SINGLE n 2.07 0.06 2.07 0.06 +PTE MG1 O2G SINGLE n 2.07 0.06 2.07 0.06 +PTE C1 C2 SINGLE n 1.520 0.0171 1.520 0.0171 +PTE C1 O4P SINGLE n 1.443 0.0200 1.443 0.0200 +PTE C2 C3 SINGLE n 1.502 0.0152 1.502 0.0152 +PTE C2 O2 SINGLE n 1.434 0.0121 1.434 0.0121 +PTE C3 S3 SINGLE n 1.774 0.0105 1.774 0.0105 +PTE C3 C4 DOUBLE n 1.325 0.0101 1.325 0.0101 +PTE C4 S4 SINGLE n 1.672 0.0199 1.672 0.0199 +PTE C4 C5 SINGLE n 1.508 0.0200 1.508 0.0200 +PTE C5 N6 SINGLE n 1.458 0.0103 1.458 0.0103 +PTE C5 C14 SINGLE n 1.539 0.0166 1.539 0.0166 +PTE N6 C7 SINGLE n 1.374 0.0200 1.374 0.0200 +PTE C7 C8 SINGLE y 1.447 0.0200 1.447 0.0200 +PTE C7 C12 DOUBLE y 1.409 0.0193 1.409 0.0193 +PTE C8 O8 DOUBLE n 1.227 0.0196 1.227 0.0196 +PTE C8 N9 SINGLE y 1.391 0.0100 1.391 0.0100 +PTE N9 C10 SINGLE y 1.364 0.0100 1.364 0.0100 +PTE C10 N10 SINGLE n 1.326 0.0123 1.326 0.0123 +PTE C10 N11 DOUBLE y 1.333 0.0117 1.333 0.0117 +PTE N11 C12 SINGLE y 1.355 0.0100 1.355 0.0100 +PTE C12 N13 SINGLE n 1.357 0.0100 1.357 0.0100 +PTE N13 C14 SINGLE n 1.443 0.0170 1.443 0.0170 +PTE C14 O2 SINGLE n 1.435 0.0100 1.435 0.0100 +PTE C21 C22 SINGLE n 1.520 0.0171 1.520 0.0171 +PTE C21 O8P SINGLE n 1.443 0.0200 1.443 0.0200 +PTE C22 C23 SINGLE n 1.502 0.0152 1.502 0.0152 +PTE C22 O22 SINGLE n 1.434 0.0121 1.434 0.0121 +PTE C23 S23 SINGLE n 1.774 0.0105 1.774 0.0105 +PTE C23 C24 DOUBLE n 1.362 0.0200 1.362 0.0200 +PTE C24 S24 SINGLE n 1.762 0.0144 1.762 0.0144 +PTE C24 C25 SINGLE n 1.513 0.0106 1.513 0.0106 +PTE C25 N26 SINGLE n 1.458 0.0103 1.458 0.0103 +PTE C25 C34 SINGLE n 1.539 0.0166 1.539 0.0166 +PTE N26 C27 SINGLE n 1.374 0.0200 1.374 0.0200 +PTE C27 C28 SINGLE y 1.447 0.0200 1.447 0.0200 +PTE C27 C32 DOUBLE y 1.409 0.0193 1.409 0.0193 +PTE C28 O28 DOUBLE n 1.227 0.0196 1.227 0.0196 +PTE C28 N29 SINGLE y 1.391 0.0100 1.391 0.0100 +PTE N29 C30 SINGLE y 1.364 0.0100 1.364 0.0100 +PTE C30 N30 SINGLE n 1.326 0.0123 1.326 0.0123 +PTE C30 N31 DOUBLE y 1.333 0.0117 1.333 0.0117 +PTE N31 C32 SINGLE y 1.355 0.0100 1.355 0.0100 +PTE C32 N33 SINGLE n 1.357 0.0100 1.357 0.0100 +PTE N33 C34 SINGLE n 1.443 0.0170 1.443 0.0170 +PTE C34 O22 SINGLE n 1.435 0.0100 1.435 0.0100 +PTE P1 O1P SINGLE n 1.521 0.0200 1.521 0.0200 +PTE P1 O2P SINGLE n 1.521 0.0200 1.521 0.0200 +PTE P1 O3P DOUBLE n 1.521 0.0200 1.521 0.0200 +PTE P1 O4P SINGLE n 1.620 0.0143 1.620 0.0143 +PTE P2 O5P SINGLE n 1.521 0.0200 1.521 0.0200 +PTE P2 O6P SINGLE n 1.521 0.0200 1.521 0.0200 +PTE P2 O7P DOUBLE n 1.521 0.0200 1.521 0.0200 +PTE P2 O8P SINGLE n 1.620 0.0143 1.620 0.0143 +PTE C1 H11 SINGLE n 1.092 0.0100 0.982 0.0167 +PTE C1 H12 SINGLE n 1.092 0.0100 0.982 0.0167 +PTE C2 H2 SINGLE n 1.092 0.0100 0.994 0.0111 +PTE S3 H3 SINGLE n 1.345 0.0041 1.226 0.0200 +PTE C5 H5 SINGLE n 1.092 0.0100 0.991 0.0141 +PTE N6 H6 SINGLE n 1.013 0.0120 0.870 0.0100 +PTE N9 H9 SINGLE n 1.013 0.0120 0.880 0.0100 +PTE N10 H101 SINGLE n 1.013 0.0120 0.877 0.0200 +PTE N10 H102 SINGLE n 1.013 0.0120 0.877 0.0200 +PTE N13 H13 SINGLE n 1.013 0.0120 0.883 0.0200 +PTE C14 H14 SINGLE n 1.092 0.0100 0.989 0.0184 +PTE C21 H211 SINGLE n 1.092 0.0100 0.982 0.0167 +PTE C21 H212 SINGLE n 1.092 0.0100 0.982 0.0167 +PTE C22 H22 SINGLE n 1.092 0.0100 0.994 0.0111 +PTE S23 H23 SINGLE n 1.345 0.0041 1.226 0.0200 +PTE S24 H24 SINGLE n 1.345 0.0041 1.226 0.0200 +PTE C25 H25 SINGLE n 1.092 0.0100 0.991 0.0141 +PTE N26 H26 SINGLE n 1.013 0.0120 0.870 0.0100 +PTE N29 H29 SINGLE n 1.013 0.0120 0.880 0.0100 +PTE N30 H301 SINGLE n 1.013 0.0120 0.877 0.0200 +PTE N30 H302 SINGLE n 1.013 0.0120 0.877 0.0200 +PTE N33 H33 SINGLE n 1.013 0.0120 0.883 0.0200 +PTE C34 H34 SINGLE n 1.092 0.0100 0.989 0.0184 +PTE O1G HO11 SINGLE n 0.972 0.0180 0.863 0.0200 +PTE O1G HO12 SINGLE n 0.972 0.0180 0.863 0.0200 +PTE O2G HO21 SINGLE n 0.972 0.0180 0.863 0.0200 +PTE O2G HO22 SINGLE n 0.972 0.0180 0.863 0.0200 loop_ _chem_comp_angle.comp_id @@ -286,146 +374,150 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PTE O7P P2 O6P 119.900 3.000 -PTE O7P P2 O8P 108.200 3.000 -PTE O7P P2 O5P 108.200 3.000 -PTE O6P P2 O8P 108.200 3.000 -PTE O6P P2 O5P 108.200 3.000 -PTE O8P P2 O5P 102.600 3.000 -PTE P2 O8P C21 120.500 3.000 -PTE O8P C21 H211 109.470 3.000 -PTE O8P C21 H212 109.470 3.000 -PTE O8P C21 C22 109.470 3.000 -PTE H211 C21 H212 107.900 3.000 -PTE H211 C21 C22 109.470 3.000 -PTE H212 C21 C22 109.470 3.000 -PTE C21 C22 H22 108.340 3.000 -PTE C21 C22 O22 109.470 3.000 -PTE C21 C22 C23 109.470 3.000 -PTE H22 C22 O22 109.470 3.000 -PTE H22 C22 C23 108.810 3.000 -PTE O22 C22 C23 109.470 3.000 -PTE C22 O22 C34 111.800 3.000 -PTE O22 C34 H34 109.470 3.000 -PTE O22 C34 N33 109.500 3.000 -PTE O22 C34 C25 109.470 3.000 -PTE H34 C34 N33 108.550 3.000 -PTE H34 C34 C25 108.340 3.000 -PTE N33 C34 C25 110.000 3.000 -PTE C34 N33 H33 118.500 3.000 -PTE C34 N33 C32 120.000 3.000 -PTE H33 N33 C32 120.000 3.000 -PTE N33 C32 N31 120.000 3.000 -PTE N33 C32 C27 120.000 3.000 -PTE N31 C32 C27 120.000 3.000 -PTE C32 N31 C30 120.000 3.000 -PTE N31 C30 N30 120.000 3.000 -PTE N31 C30 N29 120.000 3.000 -PTE N30 C30 N29 120.000 3.000 -PTE C30 N30 H302 120.000 3.000 -PTE C30 N30 H301 120.000 3.000 -PTE H302 N30 H301 120.000 3.000 -PTE C30 N29 H29 120.000 3.000 -PTE C30 N29 C28 120.000 3.000 -PTE H29 N29 C28 120.000 3.000 -PTE N29 C28 O28 120.000 3.000 -PTE N29 C28 C27 120.000 3.000 -PTE O28 C28 C27 120.000 3.000 -PTE C32 C27 N26 120.000 3.000 -PTE C32 C27 C28 120.000 3.000 -PTE N26 C27 C28 120.000 3.000 -PTE C27 N26 H26 120.000 3.000 -PTE C27 N26 C25 120.000 3.000 -PTE H26 N26 C25 118.500 3.000 -PTE C34 C25 H25 108.340 3.000 -PTE C34 C25 C24 109.470 3.000 -PTE C34 C25 N26 110.000 3.000 -PTE H25 C25 C24 108.810 3.000 -PTE H25 C25 N26 108.550 3.000 -PTE C24 C25 N26 111.600 3.000 -PTE C25 C24 S24 120.000 3.000 -PTE C25 C24 C23 120.000 3.000 -PTE S24 C24 C23 120.000 3.000 -PTE C24 S24 H24 109.500 3.000 -PTE C24 C23 S23 120.000 3.000 -PTE C24 C23 C22 120.000 3.000 -PTE S23 C23 C22 120.000 3.000 -PTE C23 S23 H23 109.500 3.000 -PTE P2 O5P MG1 120.000 3.000 -PTE O5P MG1 O1G 90.000 3.000 -PTE O5P MG1 O2G 90.000 3.000 -PTE O5P MG1 O1P 90.000 3.000 -PTE O1G MG1 O2G 90.000 3.000 -PTE O1G MG1 O1P 90.000 3.000 -PTE O2G MG1 O1P 90.000 3.000 -PTE MG1 O1G HO12 120.000 3.000 -PTE MG1 O2G HO22 120.000 3.000 -PTE MG1 O1P P1 120.000 3.000 -PTE O1P P1 O2P 108.200 3.000 -PTE O1P P1 O3P 108.200 3.000 -PTE O1P P1 O4P 102.600 3.000 -PTE O2P P1 O3P 119.900 3.000 -PTE O2P P1 O4P 108.200 3.000 -PTE O3P P1 O4P 108.200 3.000 -PTE P1 O4P C1 120.500 3.000 -PTE O4P C1 H11 109.470 3.000 -PTE O4P C1 H12 109.470 3.000 -PTE O4P C1 C2 109.470 3.000 -PTE H11 C1 H12 107.900 3.000 -PTE H11 C1 C2 109.470 3.000 -PTE H12 C1 C2 109.470 3.000 -PTE C1 C2 H2 108.340 3.000 -PTE C1 C2 O2 109.470 3.000 -PTE C1 C2 C3 109.470 3.000 -PTE H2 C2 O2 109.470 3.000 -PTE H2 C2 C3 108.810 3.000 -PTE O2 C2 C3 109.470 3.000 -PTE C2 O2 C14 111.800 3.000 -PTE O2 C14 H14 109.470 3.000 -PTE O2 C14 C5 109.470 3.000 -PTE O2 C14 N13 109.500 3.000 -PTE H14 C14 C5 108.340 3.000 -PTE H14 C14 N13 108.550 3.000 -PTE C5 C14 N13 110.000 3.000 -PTE C14 C5 H5 108.340 3.000 -PTE C14 C5 C4 109.470 3.000 -PTE C14 C5 N6 110.000 3.000 -PTE H5 C5 C4 108.810 3.000 -PTE H5 C5 N6 108.550 3.000 -PTE C4 C5 N6 111.600 3.000 -PTE C5 C4 S4 120.000 3.000 -PTE C5 C4 C3 120.000 3.000 -PTE S4 C4 C3 120.000 3.000 -PTE C4 S4 W1 99.997 3.000 -PTE C4 C3 S3 120.000 3.000 -PTE C4 C3 C2 120.000 3.000 -PTE S3 C3 C2 120.000 3.000 -PTE C3 S3 H3 109.500 3.000 -PTE C14 N13 H13 118.500 3.000 -PTE C14 N13 C12 120.000 3.000 -PTE H13 N13 C12 120.000 3.000 -PTE N13 C12 C7 120.000 3.000 -PTE N13 C12 N11 120.000 3.000 -PTE C7 C12 N11 120.000 3.000 -PTE C12 C7 N6 120.000 3.000 -PTE C12 C7 C8 120.000 3.000 -PTE N6 C7 C8 120.000 3.000 -PTE C7 N6 H6 120.000 3.000 -PTE C7 N6 C5 120.000 3.000 -PTE H6 N6 C5 118.500 3.000 -PTE C12 N11 C10 120.000 3.000 -PTE N11 C10 N10 120.000 3.000 -PTE N11 C10 N9 120.000 3.000 -PTE N10 C10 N9 120.000 3.000 -PTE C10 N10 H102 120.000 3.000 -PTE C10 N10 H101 120.000 3.000 -PTE H102 N10 H101 120.000 3.000 -PTE C10 N9 H9 120.000 3.000 -PTE C10 N9 C8 120.000 3.000 -PTE H9 N9 C8 120.000 3.000 -PTE N9 C8 O8 120.000 3.000 -PTE N9 C8 C7 120.000 3.000 -PTE O8 C8 C7 120.000 3.000 +PTE W1 S4 C4 109.47 5.0 +PTE MG1 O1P P1 109.47 5.0 +PTE MG1 O5P P2 109.47 5.0 +PTE MG1 O1G HO11 109.47 5.0 +PTE MG1 O1G HO12 109.47 5.0 +PTE MG1 O2G HO21 109.47 5.0 +PTE MG1 O2G HO22 109.47 5.0 +PTE C2 C1 O4P 110.226 3.00 +PTE C2 C1 H11 109.325 1.50 +PTE C2 C1 H12 109.325 1.50 +PTE O4P C1 H11 110.257 1.50 +PTE O4P C1 H12 110.257 1.50 +PTE H11 C1 H12 108.245 1.50 +PTE C1 C2 C3 109.982 3.00 +PTE C1 C2 O2 107.470 3.00 +PTE C1 C2 H2 107.605 3.00 +PTE C3 C2 O2 111.839 3.00 +PTE C3 C2 H2 108.669 3.00 +PTE O2 C2 H2 108.723 2.29 +PTE C2 C3 S3 118.055 3.00 +PTE C2 C3 C4 121.421 3.00 +PTE S3 C3 C4 120.524 3.00 +PTE C3 S3 H3 120.000 3.00 +PTE C3 C4 S4 120.880 3.00 +PTE C3 C4 C5 119.687 3.00 +PTE S4 C4 C5 119.433 3.00 +PTE C4 C5 N6 110.830 2.93 +PTE C4 C5 C14 109.988 3.00 +PTE C4 C5 H5 108.812 2.80 +PTE N6 C5 C14 109.290 3.00 +PTE N6 C5 H5 108.197 1.50 +PTE C14 C5 H5 107.403 2.37 +PTE C5 N6 C7 120.174 3.00 +PTE C5 N6 H6 120.010 1.50 +PTE C7 N6 H6 119.816 3.00 +PTE N6 C7 C8 120.469 2.04 +PTE N6 C7 C12 120.079 3.00 +PTE C8 C7 C12 119.452 1.50 +PTE C7 C8 O8 125.190 1.50 +PTE C7 C8 N9 115.585 3.00 +PTE O8 C8 N9 119.225 2.84 +PTE C8 N9 C10 122.251 1.50 +PTE C8 N9 H9 118.757 1.50 +PTE C10 N9 H9 118.992 1.50 +PTE N9 C10 N10 117.553 1.50 +PTE N9 C10 N11 122.858 1.50 +PTE N10 C10 N11 119.589 1.50 +PTE C10 N10 H101 120.016 1.50 +PTE C10 N10 H102 120.016 1.50 +PTE H101 N10 H102 119.969 3.00 +PTE C10 N11 C12 117.305 1.50 +PTE C7 C12 N11 122.549 1.50 +PTE C7 C12 N13 121.298 1.50 +PTE N11 C12 N13 116.153 1.66 +PTE C12 N13 C14 121.564 1.50 +PTE C12 N13 H13 118.401 1.50 +PTE C14 N13 H13 120.035 2.02 +PTE C5 C14 N13 109.290 3.00 +PTE C5 C14 O2 109.978 2.58 +PTE C5 C14 H14 109.192 1.50 +PTE N13 C14 O2 110.427 3.00 +PTE N13 C14 H14 108.160 1.50 +PTE O2 C14 H14 108.977 1.50 +PTE C2 O2 C14 112.920 3.00 +PTE C22 C21 O8P 110.226 3.00 +PTE C22 C21 H211 109.325 1.50 +PTE C22 C21 H212 109.325 1.50 +PTE O8P C21 H211 110.257 1.50 +PTE O8P C21 H212 110.257 1.50 +PTE H211 C21 H212 108.245 1.50 +PTE C21 C22 C23 109.982 3.00 +PTE C21 C22 O22 107.470 3.00 +PTE C21 C22 H22 107.605 3.00 +PTE C23 C22 O22 111.839 3.00 +PTE C23 C22 H22 108.669 3.00 +PTE O22 C22 H22 108.723 2.29 +PTE C22 C23 S23 118.055 3.00 +PTE C22 C23 C24 121.421 3.00 +PTE S23 C23 C24 120.524 3.00 +PTE C23 S23 H23 120.000 3.00 +PTE C23 C24 S24 120.298 3.00 +PTE C23 C24 C25 121.677 3.00 +PTE S24 C24 C25 118.025 3.00 +PTE C24 S24 H24 120.000 3.00 +PTE C24 C25 N26 110.830 2.93 +PTE C24 C25 C34 109.988 3.00 +PTE C24 C25 H25 107.512 1.50 +PTE N26 C25 C34 109.290 3.00 +PTE N26 C25 H25 108.197 1.50 +PTE C34 C25 H25 107.403 2.37 +PTE C25 N26 C27 120.174 3.00 +PTE C25 N26 H26 120.010 1.50 +PTE C27 N26 H26 119.816 3.00 +PTE N26 C27 C28 120.469 2.04 +PTE N26 C27 C32 120.079 3.00 +PTE C28 C27 C32 119.452 1.50 +PTE C27 C28 O28 125.190 1.50 +PTE C27 C28 N29 115.585 3.00 +PTE O28 C28 N29 119.225 2.84 +PTE C28 N29 C30 122.251 1.50 +PTE C28 N29 H29 118.757 1.50 +PTE C30 N29 H29 118.992 1.50 +PTE N29 C30 N30 117.553 1.50 +PTE N29 C30 N31 122.858 1.50 +PTE N30 C30 N31 119.589 1.50 +PTE C30 N30 H301 120.016 1.50 +PTE C30 N30 H302 120.016 1.50 +PTE H301 N30 H302 119.969 3.00 +PTE C30 N31 C32 117.305 1.50 +PTE C27 C32 N31 122.549 1.50 +PTE C27 C32 N33 121.298 1.50 +PTE N31 C32 N33 116.153 1.66 +PTE C32 N33 C34 121.564 1.50 +PTE C32 N33 H33 118.401 1.50 +PTE C34 N33 H33 120.035 2.02 +PTE C25 C34 N33 109.290 3.00 +PTE C25 C34 O22 109.978 2.58 +PTE C25 C34 H34 109.192 1.50 +PTE N33 C34 O22 110.427 3.00 +PTE N33 C34 H34 108.160 1.50 +PTE O22 C34 H34 108.977 1.50 +PTE C22 O22 C34 112.920 3.00 +PTE O1P P1 O2P 112.951 3.00 +PTE O1P P1 O3P 112.951 3.00 +PTE O1P P1 O4P 105.737 3.00 +PTE O2P P1 O3P 112.951 3.00 +PTE O2P P1 O4P 105.737 3.00 +PTE O3P P1 O4P 105.737 3.00 +PTE C1 O4P P1 119.085 2.00 +PTE O5P P2 O6P 112.951 3.00 +PTE O5P P2 O7P 112.951 3.00 +PTE O5P P2 O8P 105.737 3.00 +PTE O6P P2 O7P 112.951 3.00 +PTE O6P P2 O8P 105.737 3.00 +PTE O7P P2 O8P 105.737 3.00 +PTE C21 O8P P2 119.085 2.00 +PTE HO11 O1G HO12 107.391 3.00 +PTE HO21 O2G HO22 107.391 3.00 +PTE O1P MG1 O5P 142.8 5.0 +PTE O1P MG1 O1G 130.26 5.0 +PTE O1P MG1 O2G 65.86 5.0 +PTE O5P MG1 O1G 65.86 5.0 +PTE O5P MG1 O2G 130.26 5.0 +PTE O1G MG1 O2G 136.32 5.0 loop_ _chem_comp_tor.comp_id @@ -437,56 +529,49 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PTE var_1 O7P P2 O8P C21 55.006 20.000 3 -PTE var_2 P2 O8P C21 C22 180.000 20.000 3 -PTE var_3 O8P C21 C22 O22 180.000 20.000 3 -PTE var_4 C21 C22 C23 C24 180.000 20.000 3 -PTE var_5 C21 C22 O22 C34 175.010 20.000 3 -PTE var_6 C22 O22 C34 C25 -75.166 20.000 3 -PTE var_7 O22 C34 N33 C32 0.000 20.000 3 -PTE var_8 C34 N33 C32 C27 17.388 20.000 3 -PTE CONST_1 N33 C32 N31 C30 0.000 0.000 0 -PTE CONST_2 C32 N31 C30 N29 0.000 0.000 0 -PTE CONST_3 N31 C30 N30 H301 0.020 0.000 0 -PTE CONST_4 N31 C30 N29 C28 0.000 0.000 0 -PTE CONST_5 C30 N29 C28 O28 0.000 0.000 0 -PTE CONST_6 N33 C32 C27 N26 0.000 0.000 0 -PTE CONST_7 C32 C27 C28 N29 0.000 0.000 0 -PTE var_9 C32 C27 N26 C25 15.901 20.000 3 -PTE var_10 O22 C34 C25 C24 180.000 20.000 3 -PTE var_11 C34 C25 N26 C27 0.000 20.000 3 -PTE var_12 C34 C25 C24 C23 180.000 20.000 3 -PTE var_13 C25 C24 S24 H24 -65.328 20.000 3 -PTE var_14 C25 C24 C23 S23 -179.777 20.000 3 -PTE var_15 C24 C23 S23 H23 5.436 20.000 3 -PTE var_16 O7P P2 O5P MG1 -60.036 20.000 3 -PTE var_17 P2 O5P MG1 O1P 180.000 20.000 3 -PTE var_18 O5P MG1 O1G HO12 -60.005 20.000 3 -PTE var_19 O5P MG1 O2G HO22 60.007 20.000 3 -PTE var_20 O5P MG1 O1P P1 180.000 20.000 3 -PTE var_21 MG1 O1P P1 O4P -179.966 20.000 3 -PTE var_22 O1P P1 O4P C1 175.022 20.000 3 -PTE var_23 P1 O4P C1 C2 180.000 20.000 3 -PTE var_24 O4P C1 C2 O2 180.000 20.000 3 -PTE var_25 C1 C2 C3 C4 180.000 20.000 3 -PTE var_26 C1 C2 O2 C14 176.387 20.000 3 -PTE var_27 C2 O2 C14 N13 165.726 20.000 3 -PTE var_28 O2 C14 C5 C4 180.000 20.000 3 -PTE var_29 C14 C5 N6 C7 0.000 20.000 3 -PTE var_30 C14 C5 C4 C3 180.000 20.000 3 -PTE var_31 C5 C4 S4 W1 -4.313 20.000 3 -PTE var_32 C5 C4 C3 S3 -179.876 20.000 3 -PTE var_33 C4 C3 S3 H3 5.198 20.000 3 -PTE var_34 O2 C14 N13 C12 0.000 20.000 3 -PTE var_35 C14 N13 C12 N11 -162.995 20.000 3 -PTE CONST_8 N13 C12 C7 N6 0.000 0.000 0 -PTE CONST_9 C12 C7 C8 N9 0.000 0.000 0 -PTE var_36 C12 C7 N6 C5 15.484 20.000 3 -PTE CONST_10 N13 C12 N11 C10 0.000 0.000 0 -PTE CONST_11 C12 N11 C10 N9 0.000 0.000 0 -PTE CONST_12 N11 C10 N10 H101 179.972 0.000 0 -PTE CONST_13 N11 C10 N9 C8 0.000 0.000 0 -PTE CONST_14 C10 N9 C8 O8 0.000 0.000 0 +PTE sp3_sp3_1 O4P C1 C2 C3 180.000 10.0 3 +PTE sp3_sp3_2 C2 C1 O4P P1 180.000 10.0 3 +PTE const_0 N10 C10 N9 C8 180.000 0.0 1 +PTE sp2_sp2_1 N9 C10 N10 H101 180.000 5.0 2 +PTE const_1 N10 C10 N11 C12 180.000 0.0 1 +PTE const_2 C7 C12 N11 C10 0.000 0.0 1 +PTE sp2_sp2_2 C7 C12 N13 C14 0.000 5.0 1 +PTE sp2_sp3_1 C12 N13 C14 C5 0.000 20.0 6 +PTE sp3_sp3_3 C5 C14 O2 C2 60.000 10.0 3 +PTE sp3_sp3_4 O8P C21 C22 C23 180.000 10.0 3 +PTE sp3_sp3_5 C22 C21 O8P P2 180.000 10.0 3 +PTE sp3_sp3_6 C1 C2 O2 C14 60.000 10.0 3 +PTE sp2_sp3_2 S3 C3 C2 C1 -60.000 20.0 6 +PTE sp2_sp3_3 S23 C23 C22 C21 -60.000 20.0 6 +PTE sp3_sp3_7 C21 C22 O22 C34 60.000 10.0 3 +PTE sp2_sp2_3 C22 C23 S23 H23 180.000 5.0 2 +PTE sp2_sp2_4 S23 C23 C24 S24 0.000 5.0 1 +PTE sp2_sp2_5 C23 C24 S24 H24 180.000 5.0 2 +PTE sp2_sp3_4 S24 C24 C25 N26 -60.000 20.0 6 +PTE sp2_sp3_5 C27 N26 C25 C24 120.000 20.0 6 +PTE sp3_sp3_8 C24 C25 C34 N33 60.000 10.0 3 +PTE sp2_sp2_6 C28 C27 N26 C25 180.000 5.0 1 +PTE const_3 N26 C27 C28 O28 0.000 0.0 1 +PTE const_4 N26 C27 C32 N31 180.000 0.0 1 +PTE const_5 O28 C28 N29 C30 180.000 0.0 1 +PTE sp2_sp2_7 C2 C3 S3 H3 180.000 5.0 2 +PTE sp2_sp2_8 S3 C3 C4 S4 0.000 5.0 1 +PTE const_6 N30 C30 N29 C28 180.000 0.0 1 +PTE sp2_sp2_9 N29 C30 N30 H301 180.000 5.0 2 +PTE const_7 N30 C30 N31 C32 180.000 0.0 1 +PTE const_8 C27 C32 N31 C30 0.000 0.0 1 +PTE sp2_sp2_10 C27 C32 N33 C34 0.000 5.0 1 +PTE sp2_sp3_6 C32 N33 C34 C25 0.000 20.0 6 +PTE sp3_sp3_9 C25 C34 O22 C22 60.000 10.0 3 +PTE sp3_sp3_10 C1 O4P P1 O1P -60.000 10.0 3 +PTE sp3_sp3_11 C21 O8P P2 O5P -60.000 10.0 3 +PTE sp2_sp3_7 S4 C4 C5 N6 -60.000 20.0 6 +PTE sp3_sp3_12 N13 C14 C5 C4 60.000 10.0 3 +PTE sp2_sp3_8 C7 N6 C5 C4 120.000 20.0 6 +PTE sp2_sp2_11 C8 C7 N6 C5 180.000 5.0 1 +PTE const_9 N11 C12 C7 N6 180.000 0.0 1 +PTE const_10 N6 C7 C8 O8 0.000 0.0 1 +PTE const_11 O8 C8 N9 C10 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -496,86 +581,132 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -PTE chir_01 C2 C1 C3 O2 positiv -PTE chir_02 C5 C4 N6 C14 positiv -PTE chir_03 C14 C5 N13 O2 positiv -PTE chir_04 C22 C21 C23 O22 positiv -PTE chir_05 C25 C24 N26 C34 positiv -PTE chir_06 C34 C25 N33 O22 positiv -PTE chir_07 MG1 O5P O1G O2G both +PTE chir_1 C2 O2 C3 C1 negative +PTE chir_2 C5 N6 C4 C14 negative +PTE chir_3 C14 O2 N13 C5 negative +PTE chir_4 C22 O22 C23 C21 negative +PTE chir_5 C25 N26 C24 C34 negative +PTE chir_6 C34 O22 N33 C25 negative +PTE chir_7 P1 O4P O1P O2P both +PTE chir_8 P2 O8P O5P O6P both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -PTE plan-1 C3 0.020 -PTE plan-1 C2 0.020 -PTE plan-1 S3 0.020 -PTE plan-1 C4 0.020 -PTE plan-2 C4 0.020 -PTE plan-2 C3 0.020 -PTE plan-2 S4 0.020 -PTE plan-2 C5 0.020 -PTE plan-3 N6 0.020 -PTE plan-3 C5 0.020 -PTE plan-3 C7 0.020 -PTE plan-3 H6 0.020 -PTE plan-4 C7 0.020 -PTE plan-4 N6 0.020 -PTE plan-4 C8 0.020 -PTE plan-4 C12 0.020 -PTE plan-4 N9 0.020 -PTE plan-4 C10 0.020 -PTE plan-4 N11 0.020 -PTE plan-4 O8 0.020 -PTE plan-4 H9 0.020 -PTE plan-4 N10 0.020 -PTE plan-4 N13 0.020 -PTE plan-4 H6 0.020 -PTE plan-4 H102 0.020 -PTE plan-4 H101 0.020 -PTE plan-4 H13 0.020 -PTE plan-5 N10 0.020 -PTE plan-5 C10 0.020 -PTE plan-5 H101 0.020 -PTE plan-5 H102 0.020 -PTE plan-6 N13 0.020 -PTE plan-6 C12 0.020 -PTE plan-6 C14 0.020 -PTE plan-6 H13 0.020 -PTE plan-7 C23 0.020 -PTE plan-7 C22 0.020 -PTE plan-7 S23 0.020 -PTE plan-7 C24 0.020 -PTE plan-8 C24 0.020 -PTE plan-8 C23 0.020 -PTE plan-8 S24 0.020 -PTE plan-8 C25 0.020 -PTE plan-9 N26 0.020 -PTE plan-9 C25 0.020 -PTE plan-9 C27 0.020 -PTE plan-9 H26 0.020 -PTE plan-10 C27 0.020 -PTE plan-10 N26 0.020 -PTE plan-10 C28 0.020 -PTE plan-10 C32 0.020 -PTE plan-10 N29 0.020 -PTE plan-10 C30 0.020 -PTE plan-10 N31 0.020 -PTE plan-10 O28 0.020 -PTE plan-10 H29 0.020 -PTE plan-10 N30 0.020 -PTE plan-10 N33 0.020 -PTE plan-10 H26 0.020 -PTE plan-10 H302 0.020 -PTE plan-10 H301 0.020 -PTE plan-10 H33 0.020 -PTE plan-11 N30 0.020 -PTE plan-11 C30 0.020 +PTE plan-1 C10 0.020 +PTE plan-1 C12 0.020 +PTE plan-1 C7 0.020 +PTE plan-1 C8 0.020 +PTE plan-1 H9 0.020 +PTE plan-1 N10 0.020 +PTE plan-1 N11 0.020 +PTE plan-1 N13 0.020 +PTE plan-1 N6 0.020 +PTE plan-1 N9 0.020 +PTE plan-1 O8 0.020 +PTE plan-2 C27 0.020 +PTE plan-2 C28 0.020 +PTE plan-2 C30 0.020 +PTE plan-2 C32 0.020 +PTE plan-2 H29 0.020 +PTE plan-2 N26 0.020 +PTE plan-2 N29 0.020 +PTE plan-2 N30 0.020 +PTE plan-2 N31 0.020 +PTE plan-2 N33 0.020 +PTE plan-2 O28 0.020 +PTE plan-3 C2 0.020 +PTE plan-3 C3 0.020 +PTE plan-3 C4 0.020 +PTE plan-3 S3 0.020 +PTE plan-4 C3 0.020 +PTE plan-4 C4 0.020 +PTE plan-4 C5 0.020 +PTE plan-4 S4 0.020 +PTE plan-5 C5 0.020 +PTE plan-5 C7 0.020 +PTE plan-5 H6 0.020 +PTE plan-5 N6 0.020 +PTE plan-6 C10 0.020 +PTE plan-6 H101 0.020 +PTE plan-6 H102 0.020 +PTE plan-6 N10 0.020 +PTE plan-7 C12 0.020 +PTE plan-7 C14 0.020 +PTE plan-7 H13 0.020 +PTE plan-7 N13 0.020 +PTE plan-8 C22 0.020 +PTE plan-8 C23 0.020 +PTE plan-8 C24 0.020 +PTE plan-8 S23 0.020 +PTE plan-9 C23 0.020 +PTE plan-9 C24 0.020 +PTE plan-9 C25 0.020 +PTE plan-9 S24 0.020 +PTE plan-10 C25 0.020 +PTE plan-10 C27 0.020 +PTE plan-10 H26 0.020 +PTE plan-10 N26 0.020 +PTE plan-11 C30 0.020 PTE plan-11 H301 0.020 PTE plan-11 H302 0.020 -PTE plan-12 N33 0.020 -PTE plan-12 C32 0.020 -PTE plan-12 C34 0.020 -PTE plan-12 H33 0.020 +PTE plan-11 N30 0.020 +PTE plan-12 C32 0.020 +PTE plan-12 C34 0.020 +PTE plan-12 H33 0.020 +PTE plan-12 N33 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PTE ring-1 C7 YES +PTE ring-1 C8 YES +PTE ring-1 N9 YES +PTE ring-1 C10 YES +PTE ring-1 N11 YES +PTE ring-1 C12 YES +PTE ring-2 C5 NO +PTE ring-2 N6 NO +PTE ring-2 C7 NO +PTE ring-2 C12 NO +PTE ring-2 N13 NO +PTE ring-2 C14 NO +PTE ring-3 C2 NO +PTE ring-3 C3 NO +PTE ring-3 C4 NO +PTE ring-3 C5 NO +PTE ring-3 C14 NO +PTE ring-3 O2 NO +PTE ring-4 C22 NO +PTE ring-4 C23 NO +PTE ring-4 C24 NO +PTE ring-4 C25 NO +PTE ring-4 C34 NO +PTE ring-4 O22 NO +PTE ring-5 C25 NO +PTE ring-5 N26 NO +PTE ring-5 C27 NO +PTE ring-5 C32 NO +PTE ring-5 N33 NO +PTE ring-5 C34 NO +PTE ring-6 C27 YES +PTE ring-6 C28 YES +PTE ring-6 N29 YES +PTE ring-6 C30 YES +PTE ring-6 N31 YES +PTE ring-6 C32 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PTE acedrg 311 'dictionary generator' +PTE 'acedrg_database' 12 'data source' +PTE rdkit 2019.09.1 'Chemoinformatics tool' +PTE servalcat 0.4.93 'optimization tool' +PTE metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/PTN.cif b/p/PTN.cif index 0e3a6bc43..b4310e57c 100644 --- a/p/PTN.cif +++ b/p/PTN.cif @@ -7,31 +7,32 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PTN PTN 'PLATINUM TRIAMINE ION ' NON-POLYMER 13 4 . +PTN PTN "PLATINUM TRIAMINE ION" NON-POLYMER 12 3 . data_comp_PTN loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PTN N3 N NT3 0.000 -8.791 -14.283 33.410 -PTN H31 H H 0.000 -8.492 -13.329 33.146 -PTN H32 H H 0.000 -8.955 -14.320 34.430 -PTN H33 H H 0.000 -8.049 -14.957 33.158 -PTN PT PT PT 2.000 -10.515 -14.760 32.420 -PTN N2 N NT3 0.000 -11.530 -14.835 34.141 -PTN H23 H H 0.000 -12.349 -14.212 34.078 -PTN H22 H H 0.000 -11.840 -15.804 34.309 -PTN H21 H H 0.000 -10.916 -14.527 34.910 -PTN N1 N NT3 0.000 -9.512 -14.695 30.662 -PTN H13 H H 0.000 -8.588 -14.259 30.810 -PTN H12 H H 0.000 -9.387 -15.655 30.303 -PTN H11 H H 0.000 -10.051 -14.138 29.980 +PTN PT PT PT PT 0.00 -10.514 -14.736 32.411 +PTN N1 N1 N N33 1 -9.503 -14.708 30.663 +PTN N2 N2 N N33 1 -11.527 -14.764 34.159 +PTN N3 N3 N N33 1 -8.804 -14.326 33.405 +PTN H11 H11 H H 0 -10.069 -14.697 29.966 +PTN H12 H12 H H 0 -8.980 -15.434 30.584 +PTN H13 H13 H H 0 -8.979 -13.981 30.607 +PTN H21 H21 H H 0 -12.413 -14.781 34.015 +PTN H22 H22 H H 0 -11.339 -14.037 34.650 +PTN H23 H23 H H 0 -11.310 -15.489 34.643 +PTN H31 H31 H H 0 -8.980 -13.986 34.218 +PTN H32 H32 H H 0 -8.308 -13.728 32.956 +PTN H33 H33 H H 0 -8.312 -15.069 33.516 loop_ _chem_comp_tree.comp_id @@ -39,41 +40,59 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -PTN N3 n/a PT START -PTN H31 N3 . . -PTN H32 N3 . . -PTN H33 N3 . . -PTN PT N3 N1 . -PTN N2 PT H21 . -PTN H23 N2 . . -PTN H22 N2 . . -PTN H21 N2 . . -PTN N1 PT H11 . -PTN H13 N1 . . -PTN H12 N1 . . -PTN H11 N1 . END +PTN N3 n/a PT START +PTN H31 N3 . . +PTN H32 N3 . . +PTN H33 N3 . . +PTN PT N3 N1 . +PTN N2 PT H21 . +PTN H23 N2 . . +PTN H22 N2 . . +PTN H21 N2 . . +PTN N1 PT H11 . +PTN H13 N1 . . +PTN H12 N1 . . +PTN H11 N1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PTN N1 N(H)3 +PTN N2 N(H)3 +PTN N3 N(H)3 +PTN H11 H(NHH) +PTN H12 H(NHH) +PTN H13 H(NHH) +PTN H21 H(NHH) +PTN H22 H(NHH) +PTN H23 H(NHH) +PTN H31 H(NHH) +PTN H32 H(NHH) +PTN H33 H(NHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PTN N1 PT single 2.035 0.020 2.035 0.020 -PTN N2 PT single 2.035 0.020 2.035 0.020 -PTN PT N3 single 2.035 0.020 2.035 0.020 -PTN H11 N1 single 1.036 0.016 0.914 0.007 -PTN H12 N1 single 1.036 0.016 0.914 0.007 -PTN H13 N1 single 1.036 0.016 0.914 0.007 -PTN H21 N2 single 1.036 0.016 0.914 0.007 -PTN H22 N2 single 1.036 0.016 0.914 0.007 -PTN H23 N2 single 1.036 0.016 0.914 0.007 -PTN H31 N3 single 1.036 0.016 0.914 0.007 -PTN H32 N3 single 1.036 0.016 0.914 0.007 -PTN H33 N3 single 1.036 0.016 0.914 0.007 +PTN PT N1 SINGLE n 2.02 0.03 2.02 0.03 +PTN PT N2 SINGLE n 2.02 0.03 2.02 0.03 +PTN PT N3 SINGLE n 2.02 0.03 2.02 0.03 +PTN N1 H11 SINGLE n 1.018 0.0520 0.898 0.0200 +PTN N1 H12 SINGLE n 1.018 0.0520 0.898 0.0200 +PTN N1 H13 SINGLE n 1.018 0.0520 0.898 0.0200 +PTN N2 H21 SINGLE n 1.018 0.0520 0.898 0.0200 +PTN N2 H22 SINGLE n 1.018 0.0520 0.898 0.0200 +PTN N2 H23 SINGLE n 1.018 0.0520 0.898 0.0200 +PTN N3 H31 SINGLE n 1.018 0.0520 0.898 0.0200 +PTN N3 H32 SINGLE n 1.018 0.0520 0.898 0.0200 +PTN N3 H33 SINGLE n 1.018 0.0520 0.898 0.0200 loop_ _chem_comp_angle.comp_id @@ -82,38 +101,35 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PTN H31 N3 H32 109.470 3.000 -PTN H31 N3 H33 109.470 3.000 -PTN H32 N3 H33 109.470 3.000 -PTN H31 N3 PT 109.500 3.000 -PTN H32 N3 PT 109.500 3.000 -PTN H33 N3 PT 109.500 3.000 -PTN N3 PT N2 90.000 3.000 -PTN N3 PT N1 90.000 3.000 -PTN N2 PT N1 180.000 3.000 -PTN PT N2 H23 109.500 3.000 -PTN PT N2 H22 109.500 3.000 -PTN PT N2 H21 109.500 3.000 -PTN H23 N2 H22 109.470 3.000 -PTN H23 N2 H21 109.470 3.000 -PTN H22 N2 H21 109.470 3.000 -PTN PT N1 H13 109.500 3.000 -PTN PT N1 H12 109.500 3.000 -PTN PT N1 H11 109.500 3.000 -PTN H13 N1 H12 109.470 3.000 -PTN H13 N1 H11 109.470 3.000 -PTN H12 N1 H11 109.470 3.000 +PTN PT N1 H11 109.47 5.0 +PTN PT N1 H12 109.47 5.0 +PTN PT N1 H13 109.47 5.0 +PTN PT N2 H21 109.47 5.0 +PTN PT N2 H22 109.47 5.0 +PTN PT N2 H23 109.47 5.0 +PTN PT N3 H31 109.47 5.0 +PTN PT N3 H32 109.47 5.0 +PTN PT N3 H33 109.47 5.0 +PTN H11 N1 H12 107.512 3.00 +PTN H11 N1 H13 107.512 3.00 +PTN H12 N1 H13 107.512 3.00 +PTN H21 N2 H22 107.512 3.00 +PTN H21 N2 H23 107.512 3.00 +PTN H22 N2 H23 107.512 3.00 +PTN H31 N3 H32 107.512 3.00 +PTN H31 N3 H33 107.512 3.00 +PTN H32 N3 H33 107.512 3.00 +PTN N1 PT N2 180.0 5.03 +PTN N1 PT N3 90.01 6.28 +PTN N2 PT N3 90.01 6.28 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -PTN var_1 H33 N3 PT N1 -54.653 20.000 1 -PTN var_2 N3 PT N2 H21 5.780 20.000 1 -PTN var_3 N3 PT N1 H11 -132.418 20.000 1 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PTN acedrg 311 'dictionary generator' +PTN 'acedrg_database' 12 'data source' +PTN rdkit 2019.09.1 'Chemoinformatics tool' +PTN servalcat 0.4.93 'optimization tool' +PTN metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/PTT.cif b/p/PTT.cif index 70a7afcc3..0b435e838 100644 --- a/p/PTT.cif +++ b/p/PTT.cif @@ -7,96 +7,94 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PTT PTT '. ' NON-POLYMER 78 52 . +PTT PTT TUNGSTOPTERIN NON-POLYMER 73 50 . data_comp_PTT loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PTT O3P O OP -0.500 0.066 4.032 4.195 -PTT P1 P P 0.000 -0.718 2.978 3.450 -PTT O2P O OP -0.500 -0.088 1.627 3.214 -PTT O1P O O2 0.000 -1.096 3.595 2.005 -PTT MG1 MG MG 0.000 -2.291 2.710 0.708 -PTT O5P O O2 0.000 -0.751 1.888 -0.207 -PTT O4P O O2 0.000 -2.091 2.736 4.267 -PTT C1 C CH2 0.000 -3.117 1.834 3.850 -PTT H10 H H 0.000 -2.967 0.877 4.348 -PTT H1 H H 0.000 -3.047 1.696 2.772 -PTT C2 C CH1 0.000 -4.503 2.387 4.207 -PTT H2 H H 0.000 -4.802 1.974 5.179 -PTT O2 O O2 0.000 -4.388 3.794 4.333 -PTT C14 C CH1 0.000 -4.902 4.639 3.302 -PTT H14 H H 0.000 -5.024 5.606 3.810 -PTT N13 N NH1 0.000 -3.905 4.927 2.274 -PTT H13 H H 0.000 -2.928 4.858 2.494 -PTT C12 C CR6 0.000 -4.286 5.284 1.034 -PTT N11 N NRD6 0.000 -3.371 5.687 0.126 -PTT C10 C CR6 0.000 -3.730 6.076 -1.125 -PTT N10 N NH2 0.000 -2.755 6.461 -1.982 -PTT H101 H H 0.000 -2.996 6.754 -2.918 -PTT H102 H H 0.000 -1.791 6.454 -1.682 -PTT N9 N NRD6 0.000 -5.023 6.093 -1.545 -PTT C8 C CR6 0.000 -6.042 5.719 -0.734 -PTT O8 O O2 0.000 -7.345 5.737 -1.168 -PTT CA1 C CH3 0.000 -7.713 6.383 -2.386 -PTT HA11 H H 0.000 -8.763 6.329 -2.514 -PTT HA12 H H 0.000 -7.416 7.399 -2.353 -PTT HA13 H H 0.000 -7.235 5.904 -3.201 -PTT C7 C CR6 0.000 -5.715 5.288 0.648 -PTT N6 N NH1 0.000 -6.667 4.882 1.508 -PTT HN6 H H 0.000 -7.635 4.963 1.251 -PTT C5 C CH1 0.000 -6.312 4.326 2.808 -PTT H5 H H 0.000 -7.052 4.625 3.562 -PTT C4 C C 0.000 -6.372 2.825 2.582 -PTT S4 S SH1 0.000 -7.546 2.222 1.547 -PTT HS4 H H 0.000 -7.440 0.898 1.478 -PTT C3 C C 0.000 -5.516 1.967 3.179 -PTT S3 S S2 0.000 -5.499 0.336 2.830 -PTT W1 W W 0.000 -6.919 -0.094 0.837 -PTT S23 S S2 0.000 -5.055 0.649 -0.651 -PTT C23 C C 0.000 -4.368 -0.679 -1.409 -PTT C22 C CH1 0.000 -3.556 -0.504 -2.670 -PTT H22 H H 0.000 -4.257 -0.371 -3.506 -PTT C21 C CH2 0.000 -2.665 0.745 -2.600 -PTT H21 H H 0.000 -3.102 1.437 -1.880 -PTT H210 H H 0.000 -2.649 1.210 -3.586 -PTT O8P O O2 0.000 -1.329 0.421 -2.202 -PTT P2 P P 0.000 -0.840 0.347 -0.665 -PTT O6P O OP -0.500 0.559 -0.221 -0.652 -PTT O7P O OP -0.500 -1.910 -0.296 0.183 -PTT OX1 O O 0.000 -7.396 -2.266 0.615 -PTT HX1 H H 0.000 -8.133 -2.893 0.664 -PTT S24 S ST 0.000 -5.665 -2.187 0.301 -PTT HS24 H H 0.000 -5.067 -2.554 1.316 -PTT C24 C C 0.000 -4.540 -1.901 -0.901 -PTT C25 C CH1 0.000 -3.743 -3.094 -1.375 -PTT H25 H H 0.000 -4.500 -3.886 -1.453 -PTT C34 C CH1 0.000 -3.221 -2.966 -2.812 -PTT H34 H H 0.000 -4.028 -3.161 -3.531 -PTT O22 O O2 0.000 -2.719 -1.630 -2.973 -PTT N26 N NH1 0.000 -2.785 -3.641 -0.406 -PTT H26 H H 0.000 -2.985 -3.563 0.578 -PTT C27 C CR6 0.000 -1.642 -4.246 -0.798 -PTT C32 C CR6 0.000 -1.261 -4.316 -2.223 -PTT N33 N NH1 0.000 -2.035 -3.737 -3.159 -PTT H33 H H 0.000 -1.787 -3.840 -4.130 -PTT C28 C CR6 0.000 -0.715 -4.901 0.160 -PTT O28 O OH1 0.000 -0.962 -4.899 1.385 -PTT HO28 H H 0.000 -0.259 -5.366 1.856 -PTT N29 N NR16 0.000 0.395 -5.497 -0.309 -PTT H29 H H 0.000 1.045 -5.954 0.363 -PTT C30 C CR6 0.000 0.692 -5.521 -1.625 -PTT N31 N NRD6 0.000 -0.111 -4.946 -2.560 -PTT N30 N NH2 0.000 1.830 -6.139 -2.035 -PTT H301 H H 0.000 2.441 -6.573 -1.358 -PTT H302 H H 0.000 2.065 -6.165 -3.017 +PTT W1 W1 W W 5.00 53.964 27.912 88.732 +PTT MG1 MG1 MG MG 2.00 54.922 29.326 96.156 +PTT C1 C1 C CH2 0 52.536 27.755 93.752 +PTT C2 C2 C CH1 0 51.534 27.853 92.600 +PTT C3 C3 C CR6 0 52.160 28.141 91.244 +PTT S3 S3 S S1 -1 53.343 27.133 90.610 +PTT C4 C4 C CR6 0 51.754 29.174 90.476 +PTT S4 S4 S S1 -1 52.387 29.344 88.934 +PTT C5 C5 C CH1 0 50.725 30.204 90.951 +PTT N6 N6 N NR16 0 51.368 31.458 91.348 +PTT C7 C7 C CR66 0 50.814 32.321 92.287 +PTT C8 C8 C CR6 0 51.341 33.609 92.545 +PTT O8 O8 O O 0 52.419 34.030 91.841 +PTT N9 N9 N NRD6 0 50.755 34.397 93.462 +PTT C10 C10 C CR6 0 49.673 33.928 94.134 +PTT N10 N10 N NH2 0 49.110 34.732 95.050 +PTT N11 N11 N NRD6 0 49.125 32.711 93.945 +PTT C12 C12 C CR66 0 49.685 31.908 93.011 +PTT N13 N13 N NR16 0 49.146 30.671 92.838 +PTT C14 C14 C CH1 0 49.824 29.626 92.085 +PTT O2 O2 O O2 0 50.596 28.861 93.028 +PTT C21 C21 C CH2 0 56.857 29.340 92.620 +PTT C22 C22 C CH1 0 57.493 29.115 91.249 +PTT C23 C23 C CR6 0 56.532 28.452 90.277 +PTT S23 S23 S S1 -1 55.284 29.340 89.603 +PTT C24 C24 C CR6 0 56.671 27.169 89.915 +PTT S24 S24 S S1 -1 55.615 26.542 88.775 +PTT C25 C25 C CH1 0 57.756 26.273 90.507 +PTT N26 N26 N NR16 0 57.252 25.512 91.652 +PTT C27 C27 C CR66 0 58.071 25.092 92.693 +PTT C28 C28 C CR6 0 57.589 24.202 93.721 +PTT O28 O28 O O 0 56.457 23.733 93.780 +PTT N29 N29 N NR16 0 58.526 23.863 94.692 +PTT C30 C30 C CR6 0 59.805 24.347 94.678 +PTT N30 N30 N NH2 0 60.624 23.968 95.655 +PTT N31 N31 N NRD6 0 60.258 25.176 93.734 +PTT C32 C32 C CR66 0 59.408 25.535 92.741 +PTT N33 N33 N NR16 0 59.890 26.400 91.807 +PTT C34 C34 C CH1 0 59.021 27.109 90.877 +PTT O22 O22 O O2 0 58.703 28.369 91.499 +PTT P1 P1 P P 0 52.638 27.403 96.390 +PTT P2 P2 P P 0 56.997 30.964 94.723 +PTT CA1 CA1 C CH3 0 52.979 35.326 92.077 +PTT O1P O1P O OP -1 52.959 28.872 96.642 +PTT O2P O2P O O 0 51.651 26.846 97.404 +PTT O3P O3P O OP -1 53.882 26.533 96.257 +PTT O4P O4P O O2 0 51.862 27.343 94.965 +PTT O5P O5P O OP -1 56.889 29.798 95.700 +PTT O6P O6P O O 0 58.014 32.002 95.172 +PTT O7P O7P O OP -1 55.649 31.589 94.378 +PTT O8P O8P O O2 0 57.596 30.352 93.343 +PTT OX1 OX1 O O -1 54.419 28.513 87.197 +PTT H1 H1 H H 0 52.964 28.629 93.883 +PTT HC2 HC2 H H 0 53.235 27.105 93.524 +PTT H2 H2 H H 0 51.061 26.982 92.527 +PTT H5 H5 H H 0 50.124 30.399 90.187 +PTT HN6 HN6 H H 0 52.126 31.685 90.986 +PTT H101 H101 H H 0 48.409 34.460 95.503 +PTT H102 H102 H H 0 49.443 35.532 95.197 +PTT H13 H13 H H 0 48.355 30.504 93.196 +PTT H14 H14 H H 0 49.135 29.041 91.684 +PTT H21 H21 H H 0 56.862 28.496 93.121 +PTT HC1 HC1 H H 0 55.924 29.623 92.508 +PTT H22 H22 H H 0 57.731 30.001 90.869 +PTT H25 H25 H H 0 58.034 25.626 89.809 +PTT H26 H26 H H 0 56.407 25.307 91.692 +PTT H29 H29 H H 0 58.281 23.319 95.339 +PTT H301 H301 H H 0 61.452 24.261 95.675 +PTT H302 H302 H H 0 60.346 23.424 96.286 +PTT H33 H33 H H 0 60.763 26.530 91.766 +PTT H34 H34 H H 0 59.539 27.285 90.053 +PTT HA11 HA11 H H 0 52.312 36.007 91.890 +PTT HA12 HA12 H H 0 53.744 35.456 91.493 +PTT HA13 HA13 H H 0 53.264 35.394 93.002 +PTT HX1 HX1 H H 0 53.739 28.484 86.662 loop_ _chem_comp_tree.comp_id @@ -104,189 +102,265 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -PTT O3P n/a P1 START -PTT P1 O3P O4P . -PTT O2P P1 . . -PTT O1P P1 MG1 . -PTT MG1 O1P O5P . -PTT O5P MG1 . . -PTT O4P P1 C1 . -PTT C1 O4P C2 . -PTT H10 C1 . . -PTT H1 C1 . . -PTT C2 C1 C3 . -PTT H2 C2 . . -PTT O2 C2 C14 . -PTT C14 O2 N13 . -PTT H14 C14 . . -PTT N13 C14 C12 . -PTT H13 N13 . . -PTT C12 N13 N11 . -PTT N11 C12 C10 . -PTT C10 N11 N9 . -PTT N10 C10 H102 . -PTT H101 N10 . . -PTT H102 N10 . . -PTT N9 C10 C8 . -PTT C8 N9 C7 . -PTT O8 C8 CA1 . -PTT CA1 O8 HA13 . -PTT HA11 CA1 . . -PTT HA12 CA1 . . -PTT HA13 CA1 . . -PTT C7 C8 N6 . -PTT N6 C7 C5 . -PTT HN6 N6 . . -PTT C5 N6 C4 . -PTT H5 C5 . . -PTT C4 C5 S4 . -PTT S4 C4 HS4 . -PTT HS4 S4 . . -PTT C3 C2 S3 . -PTT S3 C3 W1 . -PTT W1 S3 OX1 . -PTT S23 W1 C23 . -PTT C23 S23 C22 . -PTT C22 C23 C21 . -PTT H22 C22 . . -PTT C21 C22 O8P . -PTT H21 C21 . . -PTT H210 C21 . . -PTT O8P C21 P2 . -PTT P2 O8P O7P . -PTT O6P P2 . . -PTT O7P P2 . . -PTT OX1 W1 S24 . -PTT HX1 OX1 . . -PTT S24 OX1 C24 . -PTT HS24 S24 . . -PTT C24 S24 C25 . -PTT C25 C24 N26 . -PTT H25 C25 . . -PTT C34 C25 O22 . -PTT H34 C34 . . -PTT O22 C34 . . -PTT N26 C25 C27 . -PTT H26 N26 . . -PTT C27 N26 C28 . -PTT C32 C27 N33 . -PTT N33 C32 H33 . -PTT H33 N33 . . -PTT C28 C27 N29 . -PTT O28 C28 HO28 . -PTT HO28 O28 . . -PTT N29 C28 C30 . -PTT H29 N29 . . -PTT C30 N29 N30 . -PTT N31 C30 . . -PTT N30 C30 H302 . -PTT H301 N30 . . -PTT H302 N30 . END -PTT P2 O5P . ADD -PTT C22 O22 . ADD -PTT C34 N33 . ADD -PTT C32 N31 . ADD -PTT C24 C23 . ADD -PTT S24 W1 . ADD -PTT C4 C3 . ADD -PTT C5 C14 . ADD -PTT C12 C7 . ADD +PTT O3P n/a P1 START +PTT P1 O3P O4P . +PTT O2P P1 . . +PTT O1P P1 MG1 . +PTT MG1 O1P O5P . +PTT O5P MG1 . . +PTT O4P P1 C1 . +PTT C1 O4P C2 . +PTT H10 C1 . . +PTT H1 C1 . . +PTT C2 C1 C3 . +PTT H2 C2 . . +PTT O2 C2 C14 . +PTT C14 O2 N13 . +PTT H14 C14 . . +PTT N13 C14 C12 . +PTT H13 N13 . . +PTT C12 N13 N11 . +PTT N11 C12 C10 . +PTT C10 N11 N9 . +PTT N10 C10 H102 . +PTT H101 N10 . . +PTT H102 N10 . . +PTT N9 C10 C8 . +PTT C8 N9 C7 . +PTT O8 C8 CA1 . +PTT CA1 O8 HA13 . +PTT HA11 CA1 . . +PTT HA12 CA1 . . +PTT HA13 CA1 . . +PTT C7 C8 N6 . +PTT N6 C7 C5 . +PTT HN6 N6 . . +PTT C5 N6 C4 . +PTT H5 C5 . . +PTT C4 C5 S4 . +PTT S4 C4 HS4 . +PTT HS4 S4 . . +PTT C3 C2 S3 . +PTT S3 C3 W1 . +PTT W1 S3 OX1 . +PTT S23 W1 C23 . +PTT C23 S23 C22 . +PTT C22 C23 C21 . +PTT H22 C22 . . +PTT C21 C22 O8P . +PTT H21 C21 . . +PTT H210 C21 . . +PTT O8P C21 P2 . +PTT P2 O8P O7P . +PTT O6P P2 . . +PTT O7P P2 . . +PTT OX1 W1 S24 . +PTT HX1 OX1 . . +PTT S24 OX1 C24 . +PTT HS24 S24 . . +PTT C24 S24 C25 . +PTT C25 C24 N26 . +PTT H25 C25 . . +PTT C34 C25 O22 . +PTT H34 C34 . . +PTT O22 C34 . . +PTT N26 C25 C27 . +PTT H26 N26 . . +PTT C27 N26 C28 . +PTT C32 C27 N33 . +PTT N33 C32 H33 . +PTT H33 N33 . . +PTT C28 C27 N29 . +PTT O28 C28 HO28 . +PTT HO28 O28 . . +PTT N29 C28 C30 . +PTT H29 N29 . . +PTT C30 N29 N30 . +PTT N31 C30 . . +PTT N30 C30 H302 . +PTT H301 N30 . . +PTT H302 N30 . END +PTT P2 O5P . ADD +PTT C22 O22 . ADD +PTT C34 N33 . ADD +PTT C32 N31 . ADD +PTT C24 C23 . ADD +PTT S24 W1 . ADD +PTT C4 C3 . ADD +PTT C5 C14 . ADD +PTT C12 C7 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PTT C1 C(C[6]C[6]O[6]H)(OP)(H)2 +PTT C2 C[6](O[6]C[6,6])(C[6]C[6]S)(CHHO)(H){1|C<4>,1|H<1>,1|N<3>,1|S<1>} +PTT C3 C[6](C[6]C[6,6]S)(C[6]O[6]CH)(S){1|C<4>,1|H<1>,1|N<3>} +PTT S3 S(C[6]C[6]2) +PTT C4 C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]S)(S){1|C<3>,1|C<4>,1|N<3>,1|O<2>,3|H<1>} +PTT S4 S(C[6]C[6,6]C[6]) +PTT C5 C[6,6](C[6,6]N[6]O[6]H)(N[6]C[6,6a]H)(C[6]C[6]S)(H){1|C<4>,1|H<1>,1|S<1>,2|C<3>} +PTT N6 N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(H){1|C<3>,1|H<1>,1|N<3>,1|S<1>,2|N<2>,2|O<2>} +PTT C7 C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]O)(N[6]C[6,6]H){1|C<4>,2|C<3>,2|H<1>} +PTT C8 C[6a](C[6,6a]C[6,6a]N[6])(N[6a]C[6a])(OC){1|C<4>,1|H<1>,1|N<2>,2|N<3>} +PTT O8 O(C[6a]C[6,6a]N[6a])(CH3) +PTT N9 N[6a](C[6a]C[6,6a]O)(C[6a]N[6a]N){1|C<3>,1|N<3>} +PTT C10 C[6a](N[6a]C[6,6a])(N[6a]C[6a])(NHH){1|C<3>,1|N<3>,1|O<2>} +PTT N10 N(C[6a]N[6a]2)(H)2 +PTT N11 N[6a](C[6,6a]C[6,6a]N[6])(C[6a]N[6a]N){1|C<3>,1|C<4>,1|H<1>,1|N<3>} +PTT C12 C[6,6a](C[6,6a]C[6a]N[6])(N[6]C[6,6]H)(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,2|H<1>,2|O<2>} +PTT N13 N[6](C[6,6a]C[6,6a]N[6a])(C[6,6]C[6,6]O[6]H)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>} +PTT C14 C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a]H)(O[6]C[6])(H){1|C<4>,1|N<2>,1|S<1>,2|C<3>,2|H<1>} +PTT O2 O[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]CH){1|N<3>,1|S<1>,2|C<3>,2|H<1>} +PTT C21 C(C[6]C[6]O[6]H)(OP)(H)2 +PTT C22 C[6](O[6]C[6,6])(C[6]C[6]S)(CHHO)(H){1|C<4>,1|H<1>,1|N<3>,1|S<1>} +PTT C23 C[6](C[6]C[6,6]S)(C[6]O[6]CH)(S){1|C<4>,1|H<1>,1|N<3>} +PTT S23 S(C[6]C[6]2) +PTT C24 C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]S)(S){1|C<3>,1|C<4>,1|N<3>,1|O<2>,3|H<1>} +PTT S24 S(C[6]C[6,6]C[6]) +PTT C25 C[6,6](C[6,6]N[6]O[6]H)(N[6]C[6,6a]H)(C[6]C[6]S)(H){1|C<4>,1|H<1>,1|S<1>,2|C<3>} +PTT N26 N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(H){1|C<3>,1|H<1>,1|N<2>,1|O<1>,1|O<2>,1|S<1>,2|N<3>} +PTT C27 C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]O)(N[6]C[6,6]H){1|C<4>,2|C<3>,3|H<1>} +PTT C28 C[6a](C[6,6a]C[6,6a]N[6])(N[6a]C[6a]H)(O){1|C<4>,1|H<1>,1|N<2>,2|N<3>} +PTT O28 O(C[6a]C[6,6a]N[6a]) +PTT N29 N[6a](C[6a]C[6,6a]O)(C[6a]N[6a]N)(H){1|C<3>,1|N<3>} +PTT C30 C[6a](N[6a]C[6,6a])(N[6a]C[6a]H)(NHH){1|C<3>,1|N<3>,1|O<1>} +PTT N30 N(C[6a]N[6a]2)(H)2 +PTT N31 N[6a](C[6,6a]C[6,6a]N[6])(C[6a]N[6a]N){1|C<3>,1|C<4>,1|N<3>,2|H<1>} +PTT C32 C[6,6a](C[6,6a]C[6a]N[6])(N[6]C[6,6]H)(N[6a]C[6a]){1|C<4>,1|O<1>,1|O<2>,2|H<1>,2|N<3>} +PTT N33 N[6](C[6,6a]C[6,6a]N[6a])(C[6,6]C[6,6]O[6]H)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>} +PTT C34 C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a]H)(O[6]C[6])(H){1|C<4>,1|N<2>,1|S<1>,2|C<3>,2|H<1>} +PTT O22 O[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]CH){1|N<3>,1|S<1>,2|C<3>,2|H<1>} +PTT P1 P(OC)(O)3 +PTT P2 P(OC)(O)3 +PTT CA1 C(OC[6a])(H)3 +PTT O1P O(PO3) +PTT O2P O(PO3) +PTT O3P O(PO3) +PTT O4P O(CC[6]HH)(PO3) +PTT O5P O(PO3) +PTT O6P O(PO3) +PTT O7P O(PO3) +PTT O8P O(CC[6]HH)(PO3) +PTT OX1 O(H) +PTT H1 H(CC[6]HO) +PTT HC2 H(CC[6]HO) +PTT H2 H(C[6]C[6]O[6]C) +PTT H5 H(C[6,6]C[6,6]C[6]N[6]) +PTT HN6 H(N[6]C[6,6a]C[6,6]) +PTT H101 H(NC[6a]H) +PTT H102 H(NC[6a]H) +PTT H13 H(N[6]C[6,6a]C[6,6]) +PTT H14 H(C[6,6]C[6,6]N[6]O[6]) +PTT H21 H(CC[6]HO) +PTT HC1 H(CC[6]HO) +PTT H22 H(C[6]C[6]O[6]C) +PTT H25 H(C[6,6]C[6,6]C[6]N[6]) +PTT H26 H(N[6]C[6,6a]C[6,6]) +PTT H29 H(N[6a]C[6a]2) +PTT H301 H(NC[6a]H) +PTT H302 H(NC[6a]H) +PTT H33 H(N[6]C[6,6a]C[6,6]) +PTT H34 H(C[6,6]C[6,6]N[6]O[6]) +PTT HA11 H(CHHO) +PTT HA12 H(CHHO) +PTT HA13 H(CHHO) +PTT HX1 H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PTT O7P P2 deloc 1.509 0.020 1.509 0.020 -PTT O6P P2 deloc 1.510 0.020 1.510 0.020 -PTT P2 O5P single 1.610 0.020 1.610 0.020 -PTT P2 O8P single 1.615 0.020 1.615 0.020 -PTT O5P MG1 metal 1.971 0.020 1.971 0.020 -PTT MG1 O1P metal 1.973 0.020 1.973 0.020 -PTT O1P P1 single 1.616 0.020 1.616 0.020 -PTT O2P P1 deloc 1.509 0.020 1.509 0.020 -PTT P1 O3P deloc 1.510 0.020 1.510 0.020 -PTT O4P P1 single 1.616 0.020 1.616 0.020 -PTT C1 O4P single 1.428 0.020 1.428 0.020 -PTT H10 C1 single 1.089 0.010 0.989 0.005 -PTT H1 C1 single 1.089 0.010 0.989 0.005 -PTT C2 C1 single 1.534 0.020 1.534 0.020 -PTT O8P C21 single 1.431 0.020 1.431 0.020 -PTT H21 C21 single 1.089 0.010 0.989 0.005 -PTT H210 C21 single 1.089 0.010 0.989 0.005 -PTT C21 C22 single 1.536 0.020 1.536 0.020 -PTT H22 C22 single 1.089 0.010 0.989 0.005 -PTT C22 O22 single 1.435 0.020 1.435 0.020 -PTT C22 C23 single 1.510 0.020 1.510 0.020 -PTT O22 C34 single 1.436 0.020 1.436 0.020 -PTT H34 C34 single 1.089 0.010 0.989 0.005 -PTT C34 N33 single 1.457 0.020 1.457 0.020 -PTT C34 C25 single 1.534 0.020 1.534 0.020 -PTT H33 N33 single 1.016 0.010 0.899 0.007 -PTT N33 C32 deloc 1.346 0.020 1.346 0.020 -PTT C32 N31 aromatic 1.354 0.020 1.354 0.020 -PTT C32 C27 single 1.477 0.020 1.477 0.020 -PTT N31 C30 aromatic 1.360 0.020 1.360 0.020 -PTT N30 C30 single 1.358 0.020 1.358 0.020 -PTT C30 N29 deloc 1.349 0.020 1.349 0.020 -PTT H302 N30 single 1.016 0.010 0.899 0.007 -PTT H301 N30 single 1.016 0.010 0.899 0.007 -PTT H29 N29 single 1.016 0.010 0.899 0.007 -PTT N29 C28 double 1.344 0.020 1.344 0.020 -PTT O28 C28 single 1.250 0.020 1.250 0.020 -PTT C28 C27 single 1.485 0.020 1.485 0.020 -PTT C27 N26 double 1.351 0.020 1.351 0.020 -PTT H26 N26 single 1.016 0.010 0.899 0.007 -PTT N26 C25 single 1.468 0.020 1.468 0.020 -PTT H25 C25 single 1.089 0.010 0.989 0.005 -PTT C25 C24 single 1.511 0.020 1.511 0.020 -PTT C24 C23 double 1.335 0.020 1.335 0.020 -PTT C24 S24 single 1.671 0.020 1.671 0.020 -PTT C23 S23 single 1.676 0.020 1.676 0.020 -PTT S23 W1 single 2.498 0.020 2.498 0.020 -PTT S24 W1 metal 2.498 0.020 2.498 0.020 -PTT S24 OX1 single 1.761 0.020 1.761 0.020 -PTT W1 S3 single 2.485 0.020 2.485 0.020 -PTT OX1 W1 metal 2.235 0.020 2.235 0.020 -PTT S3 C3 single 1.668 0.020 1.668 0.020 -PTT HX1 OX1 single 0.970 0.012 0.839 0.014 -PTT S4 C4 single 1.677 0.020 1.677 0.020 -PTT C4 C3 double 1.351 0.020 1.351 0.020 -PTT C4 C5 single 1.519 0.020 1.519 0.020 -PTT C3 C2 single 1.503 0.020 1.503 0.020 -PTT H5 C5 single 1.089 0.010 0.989 0.005 -PTT C5 C14 single 1.526 0.020 1.526 0.020 -PTT C5 N6 single 1.458 0.020 1.458 0.020 -PTT H14 C14 single 1.089 0.010 0.989 0.005 -PTT C14 O2 single 1.429 0.020 1.429 0.020 -PTT N13 C14 single 1.461 0.020 1.461 0.020 -PTT O2 C2 single 1.417 0.020 1.417 0.020 -PTT H2 C2 single 1.089 0.010 0.989 0.005 -PTT H13 N13 single 1.016 0.010 0.899 0.007 -PTT C12 N13 deloc 1.345 0.020 1.345 0.020 -PTT C12 C7 single 1.480 0.020 1.480 0.020 -PTT N11 C12 deloc 1.351 0.020 1.351 0.020 -PTT N6 C7 double 1.346 0.020 1.346 0.020 -PTT C7 C8 single 1.484 0.020 1.484 0.020 -PTT HN6 N6 single 1.016 0.010 0.899 0.007 -PTT C10 N11 aromatic 1.358 0.020 1.358 0.020 -PTT N10 C10 single 1.354 0.020 1.354 0.020 -PTT N9 C10 aromatic 1.360 0.020 1.360 0.020 -PTT H102 N10 single 1.016 0.010 0.899 0.007 -PTT H101 N10 single 1.016 0.010 0.899 0.007 -PTT C8 N9 double 1.355 0.020 1.355 0.020 -PTT O8 C8 single 1.373 0.020 1.373 0.020 -PTT CA1 O8 single 1.427 0.020 1.427 0.020 -PTT HA13 CA1 single 1.089 0.010 0.989 0.005 -PTT HA12 CA1 single 1.089 0.010 0.989 0.005 -PTT HA11 CA1 single 1.089 0.010 0.989 0.005 -PTT HO28 O28 single 0.970 0.012 0.839 0.014 -PTT HS24 S24 single 1.338 0.010 1.171 0.208 -PTT HS4 S4 single 1.338 0.010 1.171 0.208 +PTT S3 W1 SINGLE n 2.14 0.04 2.14 0.04 +PTT S4 W1 SINGLE n 2.14 0.04 2.14 0.04 +PTT W1 S23 SINGLE n 2.14 0.04 2.14 0.04 +PTT W1 S24 SINGLE n 2.14 0.04 2.14 0.04 +PTT W1 OX1 SINGLE n 1.71 0.04 1.71 0.04 +PTT MG1 O1P SINGLE n 2.07 0.04 2.07 0.04 +PTT MG1 O5P SINGLE n 2.07 0.04 2.07 0.04 +PTT C1 C2 SINGLE n 1.520 0.0171 1.520 0.0171 +PTT C1 O4P SINGLE n 1.443 0.0200 1.443 0.0200 +PTT C2 C3 SINGLE n 1.513 0.0100 1.513 0.0100 +PTT C2 O2 SINGLE n 1.434 0.0121 1.434 0.0121 +PTT C3 S3 SINGLE n 1.672 0.0199 1.672 0.0199 +PTT C3 C4 DOUBLE n 1.324 0.0200 1.324 0.0200 +PTT C4 S4 SINGLE n 1.672 0.0199 1.672 0.0199 +PTT C4 C5 SINGLE n 1.508 0.0200 1.508 0.0200 +PTT C5 N6 SINGLE n 1.458 0.0103 1.458 0.0103 +PTT C5 C14 SINGLE n 1.539 0.0166 1.539 0.0166 +PTT N6 C7 SINGLE n 1.374 0.0200 1.374 0.0200 +PTT C7 C8 DOUBLE y 1.414 0.0200 1.414 0.0200 +PTT C7 C12 SINGLE y 1.409 0.0193 1.409 0.0193 +PTT C8 O8 SINGLE n 1.345 0.0122 1.345 0.0122 +PTT C8 N9 SINGLE y 1.332 0.0146 1.332 0.0146 +PTT O8 CA1 SINGLE n 1.424 0.0143 1.424 0.0143 +PTT N9 C10 DOUBLE y 1.347 0.0182 1.347 0.0182 +PTT C10 N10 SINGLE n 1.340 0.0121 1.340 0.0121 +PTT C10 N11 SINGLE y 1.347 0.0100 1.347 0.0100 +PTT N11 C12 DOUBLE y 1.355 0.0100 1.355 0.0100 +PTT C12 N13 SINGLE n 1.357 0.0100 1.357 0.0100 +PTT N13 C14 SINGLE n 1.443 0.0170 1.443 0.0170 +PTT C14 O2 SINGLE n 1.435 0.0100 1.435 0.0100 +PTT C21 C22 SINGLE n 1.520 0.0171 1.520 0.0171 +PTT C21 O8P SINGLE n 1.443 0.0200 1.443 0.0200 +PTT C22 C23 SINGLE n 1.513 0.0100 1.513 0.0100 +PTT C22 O22 SINGLE n 1.434 0.0121 1.434 0.0121 +PTT C23 S23 SINGLE n 1.672 0.0199 1.672 0.0199 +PTT C23 C24 DOUBLE n 1.324 0.0200 1.324 0.0200 +PTT C24 S24 SINGLE n 1.672 0.0199 1.672 0.0199 +PTT C24 C25 SINGLE n 1.508 0.0200 1.508 0.0200 +PTT C25 N26 SINGLE n 1.458 0.0103 1.458 0.0103 +PTT C25 C34 SINGLE n 1.539 0.0166 1.539 0.0166 +PTT N26 C27 SINGLE n 1.374 0.0200 1.374 0.0200 +PTT C27 C28 SINGLE y 1.447 0.0200 1.447 0.0200 +PTT C27 C32 DOUBLE y 1.409 0.0193 1.409 0.0193 +PTT C28 O28 DOUBLE n 1.227 0.0196 1.227 0.0196 +PTT C28 N29 SINGLE y 1.391 0.0100 1.391 0.0100 +PTT N29 C30 SINGLE y 1.364 0.0100 1.364 0.0100 +PTT C30 N30 SINGLE n 1.326 0.0123 1.326 0.0123 +PTT C30 N31 DOUBLE y 1.333 0.0117 1.333 0.0117 +PTT N31 C32 SINGLE y 1.355 0.0100 1.355 0.0100 +PTT C32 N33 SINGLE n 1.357 0.0100 1.357 0.0100 +PTT N33 C34 SINGLE n 1.443 0.0170 1.443 0.0170 +PTT C34 O22 SINGLE n 1.435 0.0100 1.435 0.0100 +PTT P1 O1P SINGLE n 1.521 0.0200 1.521 0.0200 +PTT P1 O2P DOUBLE n 1.521 0.0200 1.521 0.0200 +PTT P1 O3P SINGLE n 1.521 0.0200 1.521 0.0200 +PTT P1 O4P SINGLE n 1.620 0.0143 1.620 0.0143 +PTT P2 O5P SINGLE n 1.521 0.0200 1.521 0.0200 +PTT P2 O6P DOUBLE n 1.521 0.0200 1.521 0.0200 +PTT P2 O7P SINGLE n 1.521 0.0200 1.521 0.0200 +PTT P2 O8P SINGLE n 1.620 0.0143 1.620 0.0143 +PTT C1 H1 SINGLE n 1.092 0.0100 0.982 0.0167 +PTT C1 HC2 SINGLE n 1.092 0.0100 0.982 0.0167 +PTT C2 H2 SINGLE n 1.092 0.0100 0.994 0.0111 +PTT C5 H5 SINGLE n 1.092 0.0100 0.991 0.0141 +PTT N6 HN6 SINGLE n 1.013 0.0120 0.870 0.0100 +PTT N10 H101 SINGLE n 1.013 0.0120 0.877 0.0200 +PTT N10 H102 SINGLE n 1.013 0.0120 0.877 0.0200 +PTT N13 H13 SINGLE n 1.013 0.0120 0.883 0.0200 +PTT C14 H14 SINGLE n 1.092 0.0100 0.989 0.0184 +PTT C21 H21 SINGLE n 1.092 0.0100 0.982 0.0167 +PTT C21 HC1 SINGLE n 1.092 0.0100 0.982 0.0167 +PTT C22 H22 SINGLE n 1.092 0.0100 0.994 0.0111 +PTT C25 H25 SINGLE n 1.092 0.0100 0.991 0.0141 +PTT N26 H26 SINGLE n 1.013 0.0120 0.870 0.0100 +PTT N29 H29 SINGLE n 1.013 0.0120 0.880 0.0100 +PTT N30 H301 SINGLE n 1.013 0.0120 0.877 0.0200 +PTT N30 H302 SINGLE n 1.013 0.0120 0.877 0.0200 +PTT N33 H33 SINGLE n 1.013 0.0120 0.883 0.0200 +PTT C34 H34 SINGLE n 1.092 0.0100 0.989 0.0184 +PTT CA1 HA11 SINGLE n 1.092 0.0100 0.971 0.0159 +PTT CA1 HA12 SINGLE n 1.092 0.0100 0.971 0.0159 +PTT CA1 HA13 SINGLE n 1.092 0.0100 0.971 0.0159 +PTT OX1 HX1 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -295,159 +369,155 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PTT O3P P1 O1P 107.222 3.000 -PTT O3P P1 O2P 119.025 3.000 -PTT O3P P1 O4P 107.230 3.000 -PTT O1P P1 O2P 107.433 3.000 -PTT O1P P1 O4P 108.090 3.000 -PTT O2P P1 O4P 107.438 3.000 -PTT P1 O1P MG1 123.929 3.000 -PTT O1P MG1 O5P 91.089 3.000 -PTT MG1 O5P P2 119.212 3.000 -PTT P1 O4P C1 123.869 3.000 -PTT O4P C1 H10 108.921 3.000 -PTT O4P C1 H1 109.614 3.000 -PTT O4P C1 C2 110.691 3.000 -PTT H10 C1 H1 107.657 3.000 -PTT H10 C1 C2 109.284 3.000 -PTT H1 C1 C2 110.604 3.000 -PTT C1 C2 H2 107.918 3.000 -PTT C1 C2 O2 107.769 3.000 -PTT C1 C2 C3 110.422 3.000 -PTT H2 C2 O2 109.115 3.000 -PTT H2 C2 C3 108.355 3.000 -PTT O2 C2 C3 113.133 3.000 -PTT C2 O2 C14 119.591 3.000 -PTT O2 C14 H14 103.921 3.000 -PTT O2 C14 N13 112.266 3.000 -PTT O2 C14 C5 116.396 3.000 -PTT H14 C14 N13 103.014 3.000 -PTT H14 C14 C5 102.499 3.000 -PTT N13 C14 C5 116.304 3.000 -PTT C14 N13 H13 117.100 3.000 -PTT C14 N13 C12 120.507 3.000 -PTT H13 N13 C12 122.287 3.000 -PTT N13 C12 N11 120.460 3.000 -PTT N13 C12 C7 120.960 3.000 -PTT N11 C12 C7 118.549 3.000 -PTT C12 N11 C10 121.705 3.000 -PTT N11 C10 N10 118.296 3.000 -PTT N11 C10 N9 122.643 3.000 -PTT N10 C10 N9 119.061 3.000 -PTT C10 N10 H101 120.058 3.000 -PTT C10 N10 H102 119.835 3.000 -PTT H101 N10 H102 120.107 3.000 -PTT C10 N9 C8 121.793 3.000 -PTT N9 C8 O8 121.379 3.000 -PTT N9 C8 C7 118.152 3.000 -PTT O8 C8 C7 120.469 3.000 -PTT C8 O8 CA1 121.352 3.000 -PTT O8 CA1 HA11 109.495 3.000 -PTT O8 CA1 HA12 109.423 3.000 -PTT O8 CA1 HA13 109.610 3.000 -PTT HA11 CA1 HA12 109.321 3.000 -PTT HA11 CA1 HA13 109.544 3.000 -PTT HA12 CA1 HA13 109.433 3.000 -PTT C8 C7 N6 121.794 3.000 -PTT C8 C7 C12 117.150 3.000 -PTT N6 C7 C12 121.032 3.000 -PTT C7 N6 HN6 121.649 3.000 -PTT C7 N6 C5 120.845 3.000 -PTT HN6 N6 C5 117.397 3.000 -PTT N6 C5 H5 110.182 3.000 -PTT N6 C5 C4 103.566 3.000 -PTT N6 C5 C14 115.806 3.000 -PTT H5 C5 C4 110.219 3.000 -PTT H5 C5 C14 110.063 3.000 -PTT C4 C5 C14 106.692 3.000 -PTT C5 C4 S4 118.339 3.000 -PTT C5 C4 C3 122.462 3.000 -PTT S4 C4 C3 119.199 3.000 -PTT C4 S4 HS4 109.500 3.000 -PTT C2 C3 S3 114.170 3.000 -PTT C2 C3 C4 123.487 3.000 -PTT S3 C3 C4 122.342 3.000 -PTT C3 S3 W1 109.344 3.000 -PTT S3 W1 S23 89.993 3.000 -PTT S3 W1 OX1 111.707 3.000 -PTT S3 W1 S24 91.732 3.000 -PTT S23 W1 OX1 112.902 3.000 -PTT S23 W1 S24 75.335 3.000 -PTT OX1 W1 S24 43.243 3.000 -PTT W1 S23 C23 109.847 3.000 -PTT S23 C23 C22 120.410 3.000 -PTT S23 C23 C24 120.031 3.000 -PTT C22 C23 C24 119.559 3.000 -PTT C23 C22 H22 107.745 3.000 -PTT C23 C22 C21 111.602 3.000 -PTT C23 C22 O22 113.513 3.000 -PTT H22 C22 C21 107.327 3.000 -PTT H22 C22 O22 108.421 3.000 -PTT C21 C22 O22 108.016 3.000 -PTT C22 C21 H21 108.686 3.000 -PTT C22 C21 H210 111.480 3.000 -PTT C22 C21 O8P 111.723 3.000 -PTT H21 C21 H210 107.082 3.000 -PTT H21 C21 O8P 108.684 3.000 -PTT H210 C21 O8P 109.038 3.000 -PTT C21 O8P P2 123.905 3.000 -PTT O8P P2 O6P 107.821 3.000 -PTT O8P P2 O7P 109.859 3.000 -PTT O8P P2 O5P 104.103 3.000 -PTT O6P P2 O7P 119.459 3.000 -PTT O6P P2 O5P 107.840 3.000 -PTT O7P P2 O5P 106.687 3.000 -PTT W1 OX1 HX1 119.914 3.000 -PTT W1 OX1 S24 76.368 3.000 -PTT HX1 OX1 S24 140.920 3.000 -PTT OX1 S24 HS24 109.500 3.000 -PTT OX1 S24 C24 142.912 3.000 -PTT OX1 S24 W1 60.390 3.000 -PTT HS24 S24 C24 109.500 3.000 -PTT HS24 S24 W1 109.500 3.000 -PTT C24 S24 W1 110.420 3.000 -PTT S24 C24 C25 116.464 3.000 -PTT S24 C24 C23 121.153 3.000 -PTT C25 C24 C23 122.383 3.000 -PTT C24 C25 H25 103.629 3.000 -PTT C24 C25 C34 114.042 3.000 -PTT C24 C25 N26 115.547 3.000 -PTT H25 C25 C34 102.811 3.000 -PTT H25 C25 N26 103.104 3.000 -PTT C34 C25 N26 115.291 3.000 -PTT C25 C34 H34 110.090 3.000 -PTT C25 C34 O22 107.549 3.000 -PTT C25 C34 N33 117.131 3.000 -PTT H34 C34 O22 110.922 3.000 -PTT H34 C34 N33 110.256 3.000 -PTT O22 C34 N33 100.433 3.000 -PTT C34 O22 C22 120.148 3.000 -PTT C25 N26 H26 117.412 3.000 -PTT C25 N26 C27 121.817 3.000 -PTT H26 N26 C27 120.708 3.000 -PTT N26 C27 C32 121.290 3.000 -PTT N26 C27 C28 122.563 3.000 -PTT C32 C27 C28 116.134 3.000 -PTT C27 C32 N33 120.163 3.000 -PTT C27 C32 N31 118.778 3.000 -PTT N33 C32 N31 121.045 3.000 -PTT C32 N33 H33 120.431 3.000 -PTT C32 N33 C34 122.037 3.000 -PTT H33 N33 C34 117.481 3.000 -PTT C27 C28 O28 120.544 3.000 -PTT C27 C28 N29 119.066 3.000 -PTT O28 C28 N29 120.391 3.000 -PTT C28 O28 HO28 109.470 3.000 -PTT C28 N29 H29 118.858 3.000 -PTT C28 N29 C30 121.997 3.000 -PTT H29 N29 C30 119.145 3.000 -PTT N29 C30 N31 122.211 3.000 -PTT N29 C30 N30 119.136 3.000 -PTT N31 C30 N30 118.653 3.000 -PTT C30 N31 C32 121.812 3.000 -PTT C30 N30 H301 120.228 3.000 -PTT C30 N30 H302 120.006 3.000 -PTT H301 N30 H302 119.766 3.000 +PTT W1 S3 C3 109.47 5.0 +PTT W1 S4 C4 109.47 5.0 +PTT W1 S23 C23 109.47 5.0 +PTT W1 S24 C24 109.47 5.0 +PTT W1 OX1 HX1 109.47 5.0 +PTT MG1 O1P P1 109.47 5.0 +PTT MG1 O5P P2 109.47 5.0 +PTT C2 C1 O4P 110.226 3.00 +PTT C2 C1 H1 109.325 1.50 +PTT C2 C1 HC2 109.325 1.50 +PTT O4P C1 H1 110.257 1.50 +PTT O4P C1 HC2 110.257 1.50 +PTT H1 C1 HC2 108.245 1.50 +PTT C1 C2 C3 109.982 3.00 +PTT C1 C2 O2 107.470 3.00 +PTT C1 C2 H2 107.605 3.00 +PTT C3 C2 O2 110.824 3.00 +PTT C3 C2 H2 106.671 3.00 +PTT O2 C2 H2 108.723 2.29 +PTT C2 C3 S3 118.907 3.00 +PTT C2 C3 C4 120.739 1.50 +PTT S3 C3 C4 120.354 3.00 +PTT C3 C4 S4 120.385 3.00 +PTT C3 C4 C5 120.677 1.50 +PTT S4 C4 C5 118.938 3.00 +PTT C4 C5 N6 110.830 2.93 +PTT C4 C5 C14 109.988 3.00 +PTT C4 C5 H5 108.812 2.80 +PTT N6 C5 C14 109.290 3.00 +PTT N6 C5 H5 108.197 1.50 +PTT C14 C5 H5 107.403 2.37 +PTT C5 N6 C7 120.174 3.00 +PTT C5 N6 HN6 120.010 1.50 +PTT C7 N6 HN6 119.816 3.00 +PTT N6 C7 C8 120.822 2.38 +PTT N6 C7 C12 119.995 3.00 +PTT C8 C7 C12 119.183 2.55 +PTT C7 C8 O8 121.348 3.00 +PTT C7 C8 N9 119.483 1.50 +PTT O8 C8 N9 119.169 1.50 +PTT C8 O8 CA1 117.387 1.50 +PTT C8 N9 C10 116.792 1.65 +PTT N9 C10 N10 117.958 1.84 +PTT N9 C10 N11 124.085 1.59 +PTT N10 C10 N11 117.957 1.50 +PTT C10 N10 H101 119.741 1.93 +PTT C10 N10 H102 119.741 1.93 +PTT H101 N10 H102 120.518 3.00 +PTT C10 N11 C12 118.654 2.03 +PTT C7 C12 N11 121.804 1.50 +PTT C7 C12 N13 121.671 1.50 +PTT N11 C12 N13 116.525 1.66 +PTT C12 N13 C14 121.564 1.50 +PTT C12 N13 H13 118.401 1.50 +PTT C14 N13 H13 120.035 2.02 +PTT C5 C14 N13 109.290 3.00 +PTT C5 C14 O2 109.978 2.58 +PTT C5 C14 H14 109.192 1.50 +PTT N13 C14 O2 110.427 3.00 +PTT N13 C14 H14 108.160 1.50 +PTT O2 C14 H14 108.977 1.50 +PTT C2 O2 C14 112.920 3.00 +PTT C22 C21 O8P 110.226 3.00 +PTT C22 C21 H21 109.325 1.50 +PTT C22 C21 HC1 109.325 1.50 +PTT O8P C21 H21 110.257 1.50 +PTT O8P C21 HC1 110.257 1.50 +PTT H21 C21 HC1 108.245 1.50 +PTT C21 C22 C23 109.982 3.00 +PTT C21 C22 O22 107.470 3.00 +PTT C21 C22 H22 107.605 3.00 +PTT C23 C22 O22 110.824 3.00 +PTT C23 C22 H22 106.671 3.00 +PTT O22 C22 H22 108.723 2.29 +PTT C22 C23 S23 118.907 3.00 +PTT C22 C23 C24 120.739 1.50 +PTT S23 C23 C24 120.354 3.00 +PTT C23 C24 S24 120.385 3.00 +PTT C23 C24 C25 120.677 1.50 +PTT S24 C24 C25 118.938 3.00 +PTT C24 C25 N26 110.830 2.93 +PTT C24 C25 C34 109.988 3.00 +PTT C24 C25 H25 108.812 2.80 +PTT N26 C25 C34 109.290 3.00 +PTT N26 C25 H25 108.197 1.50 +PTT C34 C25 H25 107.403 2.37 +PTT C25 N26 C27 120.174 3.00 +PTT C25 N26 H26 120.010 1.50 +PTT C27 N26 H26 119.816 3.00 +PTT N26 C27 C28 120.469 2.04 +PTT N26 C27 C32 120.079 3.00 +PTT C28 C27 C32 119.452 1.50 +PTT C27 C28 O28 125.190 1.50 +PTT C27 C28 N29 115.585 3.00 +PTT O28 C28 N29 119.225 2.84 +PTT C28 N29 C30 122.251 1.50 +PTT C28 N29 H29 118.757 1.50 +PTT C30 N29 H29 118.992 1.50 +PTT N29 C30 N30 117.553 1.50 +PTT N29 C30 N31 122.858 1.50 +PTT N30 C30 N31 119.589 1.50 +PTT C30 N30 H301 120.016 1.50 +PTT C30 N30 H302 120.016 1.50 +PTT H301 N30 H302 119.969 3.00 +PTT C30 N31 C32 117.305 1.50 +PTT C27 C32 N31 122.549 1.50 +PTT C27 C32 N33 121.298 1.50 +PTT N31 C32 N33 116.153 1.66 +PTT C32 N33 C34 121.564 1.50 +PTT C32 N33 H33 118.401 1.50 +PTT C34 N33 H33 120.035 2.02 +PTT C25 C34 N33 109.290 3.00 +PTT C25 C34 O22 109.978 2.58 +PTT C25 C34 H34 109.192 1.50 +PTT N33 C34 O22 110.427 3.00 +PTT N33 C34 H34 108.160 1.50 +PTT O22 C34 H34 108.977 1.50 +PTT C22 O22 C34 112.920 3.00 +PTT O1P P1 O2P 112.951 3.00 +PTT O1P P1 O3P 112.951 3.00 +PTT O1P P1 O4P 105.737 3.00 +PTT O2P P1 O3P 112.951 3.00 +PTT O2P P1 O4P 105.737 3.00 +PTT O3P P1 O4P 105.737 3.00 +PTT O5P P2 O6P 112.951 3.00 +PTT O5P P2 O7P 112.951 3.00 +PTT O5P P2 O8P 105.737 3.00 +PTT O6P P2 O7P 112.951 3.00 +PTT O6P P2 O8P 105.737 3.00 +PTT O7P P2 O8P 105.737 3.00 +PTT O8 CA1 HA11 109.430 1.50 +PTT O8 CA1 HA12 109.430 1.50 +PTT O8 CA1 HA13 109.430 1.50 +PTT HA11 CA1 HA12 109.501 1.55 +PTT HA11 CA1 HA13 109.501 1.55 +PTT HA12 CA1 HA13 109.501 1.55 +PTT C1 O4P P1 119.085 2.00 +PTT C21 O8P P2 119.085 2.00 +PTT O5P MG1 O1P 180.0 6.67 +PTT S4 W1 OX1 90.0 5.0 +PTT S4 W1 S23 90.0 5.0 +PTT S4 W1 S24 180.0 5.0 +PTT S4 W1 S3 90.0 5.0 +PTT OX1 W1 S23 90.0 5.0 +PTT OX1 W1 S24 90.0 5.0 +PTT OX1 W1 S3 180.0 5.0 +PTT S23 W1 S24 90.0 5.0 +PTT S23 W1 S3 90.0 5.0 +PTT S24 W1 S3 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -459,62 +529,48 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PTT var_1 O3P P1 O1P MG1 -172.899 20.000 3 -PTT var_2 P1 O1P MG1 O5P -94.321 20.000 3 -PTT var_3 O1P MG1 O5P P2 137.214 20.000 3 -PTT var_4 O3P P1 O4P C1 178.084 20.000 3 -PTT var_5 P1 O4P C1 C2 -144.742 20.000 3 -PTT var_6 O4P C1 C2 C3 147.200 20.000 3 -PTT var_7 C1 C2 O2 C14 105.374 20.000 3 -PTT var_8 C2 O2 C14 N13 -90.102 20.000 3 -PTT var_9 O2 C14 N13 C12 156.563 20.000 3 -PTT var_10 C14 N13 C12 N11 172.940 20.000 3 -PTT CONST_1 N13 C12 C7 C8 178.962 0.000 0 -PTT CONST_2 N13 C12 N11 C10 -178.790 0.000 0 -PTT CONST_3 C12 N11 C10 N9 0.317 0.000 0 -PTT CONST_4 N11 C10 N10 H102 -0.069 0.000 0 -PTT CONST_5 N11 C10 N9 C8 -0.028 0.000 0 -PTT CONST_6 C10 N9 C8 C7 0.251 0.000 0 -PTT var_11 N9 C8 O8 CA1 -12.128 20.000 3 -PTT var_12 C8 O8 CA1 HA13 62.976 20.000 3 -PTT CONST_7 N9 C8 C7 N6 -178.948 0.000 0 -PTT var_13 C8 C7 N6 C5 173.256 20.000 3 -PTT var_14 C7 N6 C5 C4 -97.623 20.000 3 -PTT var_15 N6 C5 C14 O2 -161.153 20.000 3 -PTT var_16 N6 C5 C4 S4 -35.682 20.000 3 -PTT var_17 C5 C4 C3 C2 5.375 20.000 3 -PTT var_18 C5 C4 S4 HS4 180.000 20.000 3 -PTT var_19 C1 C2 C3 S3 49.684 20.000 3 -PTT var_20 C2 C3 S3 W1 -169.526 20.000 3 -PTT var_21 C3 S3 W1 OX1 -164.914 20.000 3 -PTT var_22 S3 W1 S23 C23 106.404 20.000 3 -PTT var_23 W1 S23 C23 C22 159.795 20.000 3 -PTT var_24 S23 C23 C22 C21 40.088 20.000 3 -PTT var_25 C23 C22 O22 C34 41.949 20.000 3 -PTT var_26 C23 C22 C21 O8P 97.133 20.000 3 -PTT var_27 C22 C21 O8P P2 -88.168 20.000 3 -PTT var_28 C21 O8P P2 O7P 39.925 20.000 3 -PTT var_29 O8P P2 O5P MG1 94.557 20.000 3 -PTT var_30 S3 W1 OX1 S24 -67.925 20.000 3 -PTT var_31 W1 OX1 S24 C24 -85.049 20.000 3 -PTT var_32 OX1 S24 W1 S3 120.530 20.000 3 -PTT var_33 OX1 S24 C24 C25 -109.871 20.000 3 -PTT var_34 S24 C24 C23 S23 12.085 20.000 3 -PTT var_35 S24 C24 C25 N26 -68.852 20.000 3 -PTT var_36 C24 C25 C34 O22 42.910 20.000 3 -PTT var_37 C25 C34 N33 C32 -13.481 20.000 3 -PTT var_38 C25 C34 O22 C22 -54.215 20.000 3 -PTT var_39 C24 C25 N26 C27 -149.897 20.000 3 -PTT var_40 C25 N26 C27 C28 -174.958 20.000 3 -PTT CONST_8 N26 C27 C32 N33 2.013 0.000 0 -PTT CONST_9 C27 C32 N31 C30 0.490 0.000 0 -PTT var_41 C27 C32 N33 C34 3.428 20.000 3 -PTT CONST_10 N26 C27 C28 N29 179.166 0.000 0 -PTT var_42 C27 C28 O28 HO28 180.000 20.000 3 -PTT CONST_11 C27 C28 N29 C30 -0.137 0.000 0 -PTT CONST_12 C28 N29 C30 N30 179.956 0.000 0 -PTT CONST_13 N29 C30 N31 C32 -0.137 0.000 0 -PTT CONST_14 N29 C30 N30 H302 179.980 0.000 0 +PTT sp3_sp3_1 O4P C1 C2 C3 180.000 10.0 3 +PTT sp3_sp3_2 C2 C1 O4P P1 180.000 10.0 3 +PTT sp2_sp3_1 HA11 CA1 O8 C8 -60.000 20.0 3 +PTT const_0 N10 C10 N9 C8 180.000 0.0 1 +PTT sp2_sp2_1 N9 C10 N10 H101 180.000 5.0 2 +PTT const_1 N10 C10 N11 C12 180.000 0.0 1 +PTT const_2 C7 C12 N11 C10 0.000 0.0 1 +PTT sp2_sp2_2 C7 C12 N13 C14 0.000 5.0 1 +PTT sp2_sp3_2 C12 N13 C14 C5 0.000 20.0 6 +PTT sp3_sp3_3 C5 C14 O2 C2 60.000 10.0 3 +PTT sp3_sp3_4 O8P C21 C22 C23 180.000 10.0 3 +PTT sp3_sp3_5 C22 C21 O8P P2 180.000 10.0 3 +PTT sp3_sp3_6 C1 C2 O2 C14 60.000 10.0 3 +PTT sp2_sp3_3 S3 C3 C2 C1 -60.000 20.0 6 +PTT sp2_sp3_4 S23 C23 C22 C21 -60.000 20.0 6 +PTT sp3_sp3_7 C21 C22 O22 C34 60.000 10.0 3 +PTT sp2_sp2_3 S23 C23 C24 S24 0.000 5.0 1 +PTT sp2_sp3_5 S24 C24 C25 N26 -60.000 20.0 6 +PTT sp2_sp3_6 C27 N26 C25 C24 120.000 20.0 6 +PTT sp3_sp3_8 C24 C25 C34 N33 60.000 10.0 3 +PTT sp2_sp2_4 C28 C27 N26 C25 180.000 5.0 1 +PTT const_3 N26 C27 C28 O28 0.000 0.0 1 +PTT const_4 N26 C27 C32 N31 180.000 0.0 1 +PTT const_5 O28 C28 N29 C30 180.000 0.0 1 +PTT sp2_sp2_5 S3 C3 C4 S4 0.000 5.0 1 +PTT const_6 N30 C30 N29 C28 180.000 0.0 1 +PTT sp2_sp2_6 N29 C30 N30 H301 180.000 5.0 2 +PTT const_7 N30 C30 N31 C32 180.000 0.0 1 +PTT const_8 C27 C32 N31 C30 0.000 0.0 1 +PTT sp2_sp2_7 C27 C32 N33 C34 0.000 5.0 1 +PTT sp2_sp3_7 C32 N33 C34 C25 0.000 20.0 6 +PTT sp3_sp3_9 C25 C34 O22 C22 60.000 10.0 3 +PTT sp3_sp3_10 C1 O4P P1 O1P -60.000 10.0 3 +PTT sp3_sp3_11 C21 O8P P2 O5P -60.000 10.0 3 +PTT sp2_sp3_8 S4 C4 C5 N6 -60.000 20.0 6 +PTT sp3_sp3_12 N13 C14 C5 C4 60.000 10.0 3 +PTT sp2_sp3_9 C7 N6 C5 C4 120.000 20.0 6 +PTT sp2_sp2_8 C8 C7 N6 C5 180.000 5.0 1 +PTT const_9 N11 C12 C7 N6 180.000 0.0 1 +PTT const_10 N6 C7 C8 O8 0.000 0.0 1 +PTT sp2_sp2_9 C7 C8 O8 CA1 180.000 5.0 2 +PTT const_11 O8 C8 N9 C10 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -524,86 +580,131 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -PTT chir_01 C22 C21 O22 C23 negativ -PTT chir_02 C34 O22 N33 C25 negativ -PTT chir_03 C25 C34 N26 C24 negativ -PTT chir_04 S24 C24 W1 OX1 negativ -PTT chir_05 C5 C4 C14 N6 negativ -PTT chir_06 C14 C5 O2 N13 negativ -PTT chir_07 C2 C1 C3 O2 positiv -PTT chir_08 MG1 O1P . O5P cross1 +PTT chir_1 C2 O2 C3 C1 negative +PTT chir_2 C5 N6 C4 C14 negative +PTT chir_3 C14 O2 N13 C5 negative +PTT chir_4 C22 O22 C23 C21 negative +PTT chir_5 C25 N26 C24 C34 negative +PTT chir_6 C34 O22 N33 C25 negative +PTT chir_7 P1 O4P O1P O3P both +PTT chir_8 P2 O8P O5P O7P both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -PTT plan-1 N33 0.020 -PTT plan-1 C34 0.020 -PTT plan-1 C32 0.020 -PTT plan-1 H33 0.020 -PTT plan-2 C32 0.020 -PTT plan-2 N33 0.020 -PTT plan-2 N31 0.020 -PTT plan-2 C27 0.020 -PTT plan-2 C30 0.020 -PTT plan-2 N29 0.020 -PTT plan-2 C28 0.020 -PTT plan-2 N30 0.020 -PTT plan-2 H29 0.020 -PTT plan-2 O28 0.020 -PTT plan-2 N26 0.020 -PTT plan-2 H33 0.020 -PTT plan-2 H301 0.020 -PTT plan-2 H302 0.020 -PTT plan-2 H26 0.020 -PTT plan-3 N30 0.020 -PTT plan-3 C30 0.020 -PTT plan-3 H302 0.020 -PTT plan-3 H301 0.020 -PTT plan-4 N26 0.020 -PTT plan-4 C27 0.020 -PTT plan-4 C25 0.020 -PTT plan-4 H26 0.020 -PTT plan-5 C24 0.020 -PTT plan-5 C25 0.020 -PTT plan-5 C23 0.020 -PTT plan-5 S24 0.020 -PTT plan-6 C23 0.020 -PTT plan-6 C22 0.020 -PTT plan-6 C24 0.020 -PTT plan-6 S23 0.020 -PTT plan-7 C4 0.020 -PTT plan-7 S4 0.020 -PTT plan-7 C3 0.020 -PTT plan-7 C5 0.020 -PTT plan-8 C3 0.020 -PTT plan-8 S3 0.020 -PTT plan-8 C4 0.020 -PTT plan-8 C2 0.020 -PTT plan-9 N13 0.020 -PTT plan-9 C14 0.020 -PTT plan-9 C12 0.020 -PTT plan-9 H13 0.020 -PTT plan-10 C12 0.020 -PTT plan-10 N13 0.020 -PTT plan-10 C7 0.020 -PTT plan-10 N11 0.020 -PTT plan-10 C10 0.020 -PTT plan-10 N9 0.020 -PTT plan-10 C8 0.020 -PTT plan-10 N6 0.020 -PTT plan-10 N10 0.020 -PTT plan-10 O8 0.020 -PTT plan-10 H13 0.020 -PTT plan-10 HN6 0.020 -PTT plan-10 H101 0.020 -PTT plan-10 H102 0.020 -PTT plan-11 N6 0.020 -PTT plan-11 C5 0.020 -PTT plan-11 C7 0.020 -PTT plan-11 HN6 0.020 -PTT plan-12 N10 0.020 -PTT plan-12 C10 0.020 -PTT plan-12 H102 0.020 -PTT plan-12 H101 0.020 +PTT plan-1 C10 0.020 +PTT plan-1 C12 0.020 +PTT plan-1 C7 0.020 +PTT plan-1 C8 0.020 +PTT plan-1 N10 0.020 +PTT plan-1 N11 0.020 +PTT plan-1 N13 0.020 +PTT plan-1 N6 0.020 +PTT plan-1 N9 0.020 +PTT plan-1 O8 0.020 +PTT plan-2 C27 0.020 +PTT plan-2 C28 0.020 +PTT plan-2 C30 0.020 +PTT plan-2 C32 0.020 +PTT plan-2 H29 0.020 +PTT plan-2 N26 0.020 +PTT plan-2 N29 0.020 +PTT plan-2 N30 0.020 +PTT plan-2 N31 0.020 +PTT plan-2 N33 0.020 +PTT plan-2 O28 0.020 +PTT plan-3 C2 0.020 +PTT plan-3 C3 0.020 +PTT plan-3 C4 0.020 +PTT plan-3 S3 0.020 +PTT plan-4 C3 0.020 +PTT plan-4 C4 0.020 +PTT plan-4 C5 0.020 +PTT plan-4 S4 0.020 +PTT plan-5 C5 0.020 +PTT plan-5 C7 0.020 +PTT plan-5 HN6 0.020 +PTT plan-5 N6 0.020 +PTT plan-6 C10 0.020 +PTT plan-6 H101 0.020 +PTT plan-6 H102 0.020 +PTT plan-6 N10 0.020 +PTT plan-7 C12 0.020 +PTT plan-7 C14 0.020 +PTT plan-7 H13 0.020 +PTT plan-7 N13 0.020 +PTT plan-8 C22 0.020 +PTT plan-8 C23 0.020 +PTT plan-8 C24 0.020 +PTT plan-8 S23 0.020 +PTT plan-9 C23 0.020 +PTT plan-9 C24 0.020 +PTT plan-9 C25 0.020 +PTT plan-9 S24 0.020 +PTT plan-10 C25 0.020 +PTT plan-10 C27 0.020 +PTT plan-10 H26 0.020 +PTT plan-10 N26 0.020 +PTT plan-11 C30 0.020 +PTT plan-11 H301 0.020 +PTT plan-11 H302 0.020 +PTT plan-11 N30 0.020 +PTT plan-12 C32 0.020 +PTT plan-12 C34 0.020 +PTT plan-12 H33 0.020 +PTT plan-12 N33 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PTT ring-1 C7 YES +PTT ring-1 C8 YES +PTT ring-1 N9 YES +PTT ring-1 C10 YES +PTT ring-1 N11 YES +PTT ring-1 C12 YES +PTT ring-2 C5 NO +PTT ring-2 N6 NO +PTT ring-2 C7 NO +PTT ring-2 C12 NO +PTT ring-2 N13 NO +PTT ring-2 C14 NO +PTT ring-3 C2 NO +PTT ring-3 C3 NO +PTT ring-3 C4 NO +PTT ring-3 C5 NO +PTT ring-3 C14 NO +PTT ring-3 O2 NO +PTT ring-4 C22 NO +PTT ring-4 C23 NO +PTT ring-4 C24 NO +PTT ring-4 C25 NO +PTT ring-4 C34 NO +PTT ring-4 O22 NO +PTT ring-5 C25 NO +PTT ring-5 N26 NO +PTT ring-5 C27 NO +PTT ring-5 C32 NO +PTT ring-5 N33 NO +PTT ring-5 C34 NO +PTT ring-6 C27 YES +PTT ring-6 C28 YES +PTT ring-6 N29 YES +PTT ring-6 C30 YES +PTT ring-6 N31 YES +PTT ring-6 C32 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PTT acedrg 311 'dictionary generator' +PTT 'acedrg_database' 12 'data source' +PTT rdkit 2019.09.1 'Chemoinformatics tool' +PTT servalcat 0.4.93 'optimization tool' +PTT metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/PW9.cif b/p/PW9.cif new file mode 100644 index 000000000..7391c131a --- /dev/null +++ b/p/PW9.cif @@ -0,0 +1,375 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +PW9 PW9 "Trilacunary Keggin" NON-POLYMER 35 35 . + +data_comp_PW9 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +PW9 W2 W2 W W 10.00 -3.006 21.633 20.680 +PW9 W3 W3 W W 11.00 -0.186 20.735 21.182 +PW9 W1 W1 W W 11.00 -1.071 21.531 18.430 +PW9 W5 W5 W W 11.00 -1.110 18.437 22.277 +PW9 W4 W4 W W 10.00 -3.929 19.331 21.776 +PW9 W6 W6 W W 11.00 0.650 18.342 20.218 +PW9 W3E W3E W W 11.00 -1.251 16.618 18.664 +PW9 W5E W5E W W 11.00 -0.233 19.139 17.466 +PW9 W1E W1E W W 11.00 -3.010 16.711 20.726 +PW9 O1 O1 O O -2 -1.572 21.670 21.671 +PW9 O10 O10 O O -1 -3.212 23.247 21.294 +PW9 O11 O11 O O -1 0.762 21.984 21.937 +PW9 O12 O12 O O -1 -0.426 23.102 18.049 +PW9 O13 O13 O O -1 -0.897 17.857 23.904 +PW9 O14 O14 O O -1 -4.855 19.161 23.240 +PW9 O15 O15 O O -2 -0.280 19.904 22.707 +PW9 O16 O16 O O -1 -5.484 19.441 21.003 +PW9 O17 O17 O O -2 1.267 19.825 20.886 +PW9 O18 O18 O O -1 -2.145 21.833 17.094 +PW9 O1E O1E O O -1 -2.457 16.187 17.485 +PW9 O2 O2 O O -2 -2.579 19.164 22.865 +PW9 O20 O20 O O -2 0.098 20.842 17.343 +PW9 O21 O21 O O 0 -3.166 19.927 20.317 +PW9 O22 O22 O OP -1 -0.800 19.168 20.725 +PW9 O23 O23 O O -2 0.453 17.795 21.858 +PW9 O2E O2E O O -1 -1.228 19.220 16.040 +PW9 O3 O3 O O -2 -3.927 21.050 22.034 +PW9 O4 O4 O OP -1 -1.530 19.841 18.412 +PW9 O5 O5 O O -1 2.263 17.689 20.210 +PW9 O7 O7 O O -1 -4.476 21.958 19.807 +PW9 O8 O8 O O -2 -2.315 22.386 19.280 +PW9 O8E O8E O O -1 -4.378 16.284 19.739 +PW9 O9 O9 O O -2 0.130 21.581 19.692 +PW9 O9E O9E O O -2 -2.016 15.592 19.841 +PW9 P1 P1 P P 0 -1.963 19.162 19.728 +PW9 O11E O11E O O -1 -0.404 15.221 18.066 +PW9 O12E O12E O O -1 -3.529 15.386 21.726 +PW9 O13E O13E O O -1 1.063 18.854 16.340 +PW9 O15E O15E O O -2 -0.586 17.451 17.298 +PW9 O17E O17E O O -2 0.147 16.759 19.695 +PW9 O18E O18E O O -2 -4.225 17.640 21.540 +PW9 O19E O19E O OP -1 -2.389 17.709 19.427 +PW9 O20E O20E O O -2 -1.768 16.860 21.940 +PW9 O23E O23E O O -2 1.041 18.975 18.643 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PW9 O1 O +PW9 O10 O +PW9 O11 O +PW9 O12 O +PW9 O13 O +PW9 O14 O +PW9 O15 O +PW9 O16 O +PW9 O17 O +PW9 O18 O +PW9 O1E O +PW9 O2 O +PW9 O20 O +PW9 O21 O(PO3) +PW9 O22 O(PO3) +PW9 O23 O +PW9 O2E O +PW9 O3 O +PW9 O4 O(PO3) +PW9 O5 O +PW9 O7 O +PW9 O8 O +PW9 O8E O +PW9 O9 O +PW9 O9E O +PW9 P1 P(O)4 +PW9 O11E O +PW9 O12E O +PW9 O13E O +PW9 O15E O +PW9 O17E O +PW9 O18E O +PW9 O19E O(PO3) +PW9 O20E O +PW9 O23E O + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +PW9 O1 W2 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O1 W3 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O10 W2 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O11 W3 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O12 W1 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O13 W5 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O14 W4 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O15 W3 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O15 W5 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O16 W4 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O17 W3 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O17 W6 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O18 W1 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O1E W3E SINGLE n 1.74 0.03 1.74 0.03 +PW9 O2 W4 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O2 W5 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O20 W1 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O20 W5E SINGLE n 1.74 0.03 1.74 0.03 +PW9 O21 W2 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O21 W4 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O22 W3 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O22 W5 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O22 W6 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O23 W5 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O23 W6 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O2E W5E SINGLE n 1.74 0.03 1.74 0.03 +PW9 O3 W2 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O3 W4 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O4 W1 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O4 W5E SINGLE n 1.74 0.03 1.74 0.03 +PW9 O5 W6 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O7 W2 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O8 W1 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O8 W2 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O8E W1E SINGLE n 1.74 0.03 1.74 0.03 +PW9 O9 W1 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O9 W3 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O9E W1E SINGLE n 1.74 0.03 1.74 0.03 +PW9 O9E W3E SINGLE n 1.74 0.03 1.74 0.03 +PW9 W1E O12E SINGLE n 1.74 0.03 1.74 0.03 +PW9 W1E O18E SINGLE n 1.74 0.03 1.74 0.03 +PW9 W1E O19E SINGLE n 1.74 0.03 1.74 0.03 +PW9 W1E O20E SINGLE n 1.74 0.03 1.74 0.03 +PW9 W3E O11E SINGLE n 1.74 0.03 1.74 0.03 +PW9 W3E O15E SINGLE n 1.74 0.03 1.74 0.03 +PW9 W3E O17E SINGLE n 1.74 0.03 1.74 0.03 +PW9 W3E O19E SINGLE n 1.74 0.03 1.74 0.03 +PW9 W4 O18E SINGLE n 1.74 0.03 1.74 0.03 +PW9 W5 O20E SINGLE n 1.74 0.03 1.74 0.03 +PW9 W5E O13E SINGLE n 1.74 0.03 1.74 0.03 +PW9 W5E O15E SINGLE n 1.74 0.03 1.74 0.03 +PW9 W5E O23E SINGLE n 1.74 0.03 1.74 0.03 +PW9 W6 O17E SINGLE n 1.74 0.03 1.74 0.03 +PW9 W6 O23E SINGLE n 1.74 0.03 1.74 0.03 +PW9 O21 P1 DOUBLE n 1.538 0.0200 1.538 0.0200 +PW9 O22 P1 SINGLE n 1.538 0.0200 1.538 0.0200 +PW9 O4 P1 SINGLE n 1.538 0.0200 1.538 0.0200 +PW9 P1 O19E SINGLE n 1.538 0.0200 1.538 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +PW9 W2 O1 W3 109.47 5.0 +PW9 W2 O21 P1 109.47 5.0 +PW9 W2 O21 W4 109.47 5.0 +PW9 W2 O3 W4 109.47 5.0 +PW9 W2 O8 W1 109.47 5.0 +PW9 W3 O15 W5 109.47 5.0 +PW9 W3 O17 W6 109.47 5.0 +PW9 W3 O22 P1 109.47 5.0 +PW9 W3 O22 W5 109.47 5.0 +PW9 W3 O22 W6 109.47 5.0 +PW9 W3 O9 W1 109.47 5.0 +PW9 W1 O20 W5E 109.47 5.0 +PW9 W1 O4 P1 109.47 5.0 +PW9 W1 O4 W5E 109.47 5.0 +PW9 W5 O2 W4 109.47 5.0 +PW9 W5 O22 P1 109.47 5.0 +PW9 W5 O22 W6 109.47 5.0 +PW9 W5 O23 W6 109.47 5.0 +PW9 W5 O20E W1E 109.47 5.0 +PW9 W4 O21 P1 109.47 5.0 +PW9 W4 O18E W1E 109.47 5.0 +PW9 W6 O22 P1 109.47 5.0 +PW9 W6 O17E W3E 109.47 5.0 +PW9 W6 O23E W5E 109.47 5.0 +PW9 W3E O9E W1E 109.47 5.0 +PW9 W3E O15E W5E 109.47 5.0 +PW9 W3E O19E P1 109.47 5.0 +PW9 W3E O19E W1E 109.47 5.0 +PW9 W5E O4 P1 109.47 5.0 +PW9 W1E O19E P1 109.47 5.0 +PW9 O21 P1 O22 109.433 3.00 +PW9 O21 P1 O4 109.433 3.00 +PW9 O21 P1 O19E 109.433 3.00 +PW9 O22 P1 O4 109.433 3.00 +PW9 O22 P1 O19E 109.433 3.00 +PW9 O4 P1 O19E 109.433 3.00 +PW9 O12 W1 O18 89.68 7.0 +PW9 O12 W1 O4 168.94 8.32 +PW9 O12 W1 O8 89.68 7.0 +PW9 O12 W1 O20 89.68 7.0 +PW9 O12 W1 O9 89.68 7.0 +PW9 O18 W1 O4 89.68 7.0 +PW9 O18 W1 O8 89.68 7.0 +PW9 O18 W1 O20 89.68 7.0 +PW9 O18 W1 O9 168.94 8.32 +PW9 O4 W1 O8 89.68 7.0 +PW9 O4 W1 O20 89.68 7.0 +PW9 O4 W1 O9 89.68 7.0 +PW9 O8 W1 O20 168.32 7.43 +PW9 O8 W1 O9 89.68 7.0 +PW9 O20 W1 O9 89.68 7.0 +PW9 O8E W1E O19E 89.68 7.0 +PW9 O8E W1E O12E 89.68 7.0 +PW9 O8E W1E O9E 89.68 7.0 +PW9 O8E W1E O20E 168.94 8.32 +PW9 O8E W1E O18E 89.68 7.0 +PW9 O19E W1E O12E 168.94 8.32 +PW9 O19E W1E O9E 89.68 7.0 +PW9 O19E W1E O20E 89.68 7.0 +PW9 O19E W1E O18E 89.68 7.0 +PW9 O12E W1E O9E 89.68 7.0 +PW9 O12E W1E O20E 89.68 7.0 +PW9 O12E W1E O18E 89.68 7.0 +PW9 O9E W1E O20E 89.68 7.0 +PW9 O9E W1E O18E 168.32 7.43 +PW9 O20E W1E O18E 89.68 7.0 +PW9 O21 W2 O8 89.68 7.0 +PW9 O21 W2 O10 168.94 8.32 +PW9 O21 W2 O3 89.68 7.0 +PW9 O21 W2 O7 89.68 7.0 +PW9 O21 W2 O1 89.68 7.0 +PW9 O8 W2 O10 89.68 7.0 +PW9 O8 W2 O3 168.94 8.32 +PW9 O8 W2 O7 89.68 7.0 +PW9 O8 W2 O1 89.68 7.0 +PW9 O10 W2 O3 89.68 7.0 +PW9 O10 W2 O7 89.68 7.0 +PW9 O10 W2 O1 89.68 7.0 +PW9 O3 W2 O7 89.68 7.0 +PW9 O3 W2 O1 89.68 7.0 +PW9 O7 W2 O1 168.32 7.43 +PW9 O22 W3 O11 168.94 8.32 +PW9 O22 W3 O17 89.68 7.0 +PW9 O22 W3 O9 89.68 7.0 +PW9 O22 W3 O1 89.68 7.0 +PW9 O22 W3 O15 89.68 7.0 +PW9 O11 W3 O17 89.68 7.0 +PW9 O11 W3 O9 89.68 7.0 +PW9 O11 W3 O1 89.68 7.0 +PW9 O11 W3 O15 89.68 7.0 +PW9 O17 W3 O9 89.68 7.0 +PW9 O17 W3 O1 168.94 8.32 +PW9 O17 W3 O15 89.68 7.0 +PW9 O9 W3 O1 89.68 7.0 +PW9 O9 W3 O15 168.32 7.43 +PW9 O1 W3 O15 89.68 7.0 +PW9 O15E W3E O1E 89.68 7.0 +PW9 O15E W3E O19E 89.68 7.0 +PW9 O15E W3E O11E 89.68 7.0 +PW9 O15E W3E O9E 168.94 8.32 +PW9 O15E W3E O17E 89.68 7.0 +PW9 O1E W3E O19E 89.68 7.0 +PW9 O1E W3E O11E 89.68 7.0 +PW9 O1E W3E O9E 89.68 7.0 +PW9 O1E W3E O17E 168.94 8.32 +PW9 O19E W3E O11E 168.32 7.43 +PW9 O19E W3E O9E 89.68 7.0 +PW9 O19E W3E O17E 89.68 7.0 +PW9 O11E W3E O9E 89.68 7.0 +PW9 O11E W3E O17E 89.68 7.0 +PW9 O9E W3E O17E 89.68 7.0 +PW9 O21 W4 O14 168.94 8.32 +PW9 O21 W4 O16 89.68 7.0 +PW9 O21 W4 O3 89.68 7.0 +PW9 O21 W4 O2 89.68 7.0 +PW9 O21 W4 O18E 89.68 7.0 +PW9 O14 W4 O16 89.68 7.0 +PW9 O14 W4 O3 89.68 7.0 +PW9 O14 W4 O2 89.68 7.0 +PW9 O14 W4 O18E 89.68 7.0 +PW9 O16 W4 O3 89.68 7.0 +PW9 O16 W4 O2 168.94 8.32 +PW9 O16 W4 O18E 89.68 7.0 +PW9 O3 W4 O2 89.68 7.0 +PW9 O3 W4 O18E 168.32 7.43 +PW9 O2 W4 O18E 89.68 7.0 +PW9 O22 W5 O13 168.94 8.32 +PW9 O22 W5 O23 89.68 7.0 +PW9 O22 W5 O20E 89.68 7.0 +PW9 O22 W5 O15 89.68 7.0 +PW9 O22 W5 O2 89.68 7.0 +PW9 O13 W5 O23 89.68 7.0 +PW9 O13 W5 O20E 89.68 7.0 +PW9 O13 W5 O15 89.68 7.0 +PW9 O13 W5 O2 89.68 7.0 +PW9 O23 W5 O20E 89.68 7.0 +PW9 O23 W5 O15 89.68 7.0 +PW9 O23 W5 O2 168.94 8.32 +PW9 O20E W5 O15 168.32 7.43 +PW9 O20E W5 O2 89.68 7.0 +PW9 O15 W5 O2 89.68 7.0 +PW9 O13E W5E O15E 89.68 7.0 +PW9 O13E W5E O2E 89.68 7.0 +PW9 O13E W5E O4 168.94 8.32 +PW9 O13E W5E O20 89.68 7.0 +PW9 O13E W5E O23E 89.68 7.0 +PW9 O15E W5E O2E 89.68 7.0 +PW9 O15E W5E O4 89.68 7.0 +PW9 O15E W5E O20 168.94 8.32 +PW9 O15E W5E O23E 89.68 7.0 +PW9 O2E W5E O4 89.68 7.0 +PW9 O2E W5E O20 89.68 7.0 +PW9 O2E W5E O23E 168.32 7.43 +PW9 O4 W5E O20 89.68 7.0 +PW9 O4 W5E O23E 89.68 7.0 +PW9 O20 W5E O23E 89.68 7.0 +PW9 O22 W6 O17 89.68 7.0 +PW9 O22 W6 O23E 89.68 7.0 +PW9 O22 W6 O23 89.68 7.0 +PW9 O22 W6 O17E 89.68 7.0 +PW9 O22 W6 O5 168.94 8.32 +PW9 O17 W6 O23E 89.68 7.0 +PW9 O17 W6 O23 89.68 7.0 +PW9 O17 W6 O17E 168.94 8.32 +PW9 O17 W6 O5 89.68 7.0 +PW9 O23E W6 O23 168.32 7.43 +PW9 O23E W6 O17E 89.68 7.0 +PW9 O23E W6 O5 89.68 7.0 +PW9 O23 W6 O17E 89.68 7.0 +PW9 O23 W6 O5 89.68 7.0 +PW9 O17E W6 O5 89.68 7.0 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +PW9 chir_1 P1 O22 O4 O19E both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PW9 acedrg 311 'dictionary generator' +PW9 'acedrg_database' 12 'data source' +PW9 rdkit 2019.09.1 'Chemoinformatics tool' +PW9 servalcat 0.4.93 'optimization tool' +PW9 metalCoord 0.1.63 'metal coordination analysis' diff --git a/q/Q3Z.cif b/q/Q3Z.cif new file mode 100644 index 000000000..9bbfd3c92 --- /dev/null +++ b/q/Q3Z.cif @@ -0,0 +1,431 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +Q3Z Q3Z Pt(NH3)2(2-(pyridin-4-ylmethyl)benzo-[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone) NON-POLYMER 46 29 . + +data_comp_Q3Z +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +Q3Z PT1 PT1 PT PT 0.00 -14.421 5.121 -1.139 +Q3Z N2 N2 N N33 1 -14.521 4.404 0.747 +Q3Z N1 N1 N N33 1 -14.323 5.837 -3.025 +Q3Z N26 N26 N NRD6 1 -12.424 4.811 -1.149 +Q3Z C25 C25 C CR16 0 -11.872 3.843 -1.877 +Q3Z C24 C24 C CR16 0 -10.514 3.586 -1.906 +Q3Z C23 C23 C CR6 0 -9.658 4.368 -1.148 +Q3Z C28 C28 C CR16 0 -10.228 5.377 -0.388 +Q3Z C27 C27 C CR16 0 -11.598 5.559 -0.420 +Q3Z C29 C29 C CH2 0 -8.172 4.117 -1.153 +Q3Z N17 N17 N NR6 0 -7.795 2.902 -0.384 +Q3Z C16 C16 C CR6 0 -7.665 3.019 1.012 +Q3Z O19 O19 O O 0 -7.877 4.091 1.569 +Q3Z C4 C4 C CR66 0 -7.270 1.811 1.768 +Q3Z C3 C3 C CR16 0 -7.102 1.868 3.150 +Q3Z C8 C8 C CR16 0 -6.730 0.738 3.871 +Q3Z C7 C7 C CR66 0 -6.517 -0.473 3.230 +Q3Z C6 C6 C C 0 -6.681 -0.554 1.836 +Q3Z C5 C5 C C 0 -7.058 0.592 1.100 +Q3Z C9 C9 C CR66 0 -7.219 0.502 -0.295 +Q3Z C18 C18 C CR6 0 -7.617 1.692 -1.080 +Q3Z O20 O20 O O 0 -7.788 1.636 -2.294 +Q3Z C10 C10 C CR16 0 -7.005 -0.720 -0.928 +Q3Z C11 C11 C CR16 0 -6.633 -1.846 -0.200 +Q3Z C12 C12 C CR66 0 -6.468 -1.777 1.175 +Q3Z C13 C13 C CR6 0 -6.072 -2.970 1.961 +Q3Z O22 O22 O O 0 -5.875 -4.059 1.434 +Q3Z N14 N14 N NR16 0 -5.919 -2.865 3.320 +Q3Z C15 C15 C CR6 0 -6.121 -1.683 3.988 +Q3Z O21 O21 O O 0 -5.965 -1.666 5.204 +Q3Z H46 H46 H H 0 -15.374 4.302 1.006 +Q3Z H32 H32 H H 0 -14.120 4.963 1.324 +Q3Z H33 H33 H H 0 -14.115 3.605 0.808 +Q3Z H45 H45 H H 0 -15.144 6.016 -3.342 +Q3Z H30 H30 H H 0 -13.937 5.242 -3.575 +Q3Z H31 H31 H H 0 -13.843 6.595 -3.055 +Q3Z H40 H40 H H 0 -12.441 3.302 -2.400 +Q3Z H39 H39 H H 0 -10.175 2.889 -2.438 +Q3Z H42 H42 H H 0 -9.689 5.933 0.145 +Q3Z H41 H41 H H 0 -11.970 6.250 0.102 +Q3Z H43 H43 H H 0 -7.704 4.897 -0.787 +Q3Z H44 H44 H H 0 -7.860 4.039 -2.079 +Q3Z H34 H34 H H 0 -7.241 2.681 3.606 +Q3Z H35 H35 H H 0 -6.622 0.800 4.806 +Q3Z H36 H36 H H 0 -7.111 -0.790 -1.863 +Q3Z H37 H37 H H 0 -6.492 -2.663 -0.650 +Q3Z H38 H38 H H 0 -5.685 -3.578 3.779 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +Q3Z N2 N(H)3 +Q3Z N1 N(H)3 +Q3Z N26 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +Q3Z C25 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +Q3Z C24 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +Q3Z C23 C[6a](C[6a]C[6a]H)2(CN[6]HH){1|N<2>,2|H<1>} +Q3Z C28 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +Q3Z C27 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +Q3Z C29 C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +Q3Z N17 N[6](C[6]C[6,6a]O)2(CC[6a]HH){3|C<3>} +Q3Z C16 C[6](C[6,6a]C[6,6a,6a]C[6a])(N[6]C[6]C)(O){1|H<1>,1|O<1>,3|C<3>} +Q3Z O19 O(C[6]C[6,6a]N[6]) +Q3Z C4 C[6,6a](C[6,6a,6a]C[6,6a,6a]C[6,6a])(C[6a]C[6a]H)(C[6]N[6]O){1|C<4>,1|H<1>,4|C<3>} +Q3Z C3 C[6a](C[6,6a]C[6,6a,6a]C[6])(C[6a]C[6,6a]H)(H){1|N<3>,1|O<1>,3|C<3>} +Q3Z C8 C[6a](C[6,6a]C[6,6a,6a]C[6])(C[6a]C[6,6a]H)(H){1|N<3>,1|O<1>,3|C<3>} +Q3Z C7 C[6,6a](C[6,6a,6a]C[6,6a,6a]C[6,6a])(C[6a]C[6a]H)(C[6]N[6]O){2|H<1>,4|C<3>} +Q3Z C6 C[6,6a,6a](C[6,6a,6a]C[6,6a]2)(C[6,6a]C[6a]C[6])2{1|N<3>,2|H<1>,2|O<1>,4|C<3>} +Q3Z C5 C[6,6a,6a](C[6,6a,6a]C[6,6a]2)(C[6,6a]C[6a]C[6])2{1|N<3>,2|H<1>,2|O<1>,4|C<3>} +Q3Z C9 C[6,6a](C[6,6a,6a]C[6,6a,6a]C[6,6a])(C[6a]C[6a]H)(C[6]N[6]O){1|C<4>,1|H<1>,4|C<3>} +Q3Z C18 C[6](C[6,6a]C[6,6a,6a]C[6a])(N[6]C[6]C)(O){1|H<1>,1|O<1>,3|C<3>} +Q3Z O20 O(C[6]C[6,6a]N[6]) +Q3Z C10 C[6a](C[6,6a]C[6,6a,6a]C[6])(C[6a]C[6,6a]H)(H){1|N<3>,1|O<1>,3|C<3>} +Q3Z C11 C[6a](C[6,6a]C[6,6a,6a]C[6])(C[6a]C[6,6a]H)(H){1|N<3>,1|O<1>,3|C<3>} +Q3Z C12 C[6,6a](C[6,6a,6a]C[6,6a,6a]C[6,6a])(C[6a]C[6a]H)(C[6]N[6]O){2|H<1>,4|C<3>} +Q3Z C13 C[6](C[6,6a]C[6,6a,6a]C[6a])(N[6]C[6]H)(O){1|H<1>,1|O<1>,3|C<3>} +Q3Z O22 O(C[6]C[6,6a]N[6]) +Q3Z N14 N[6](C[6]C[6,6a]O)2(H){3|C<3>} +Q3Z C15 C[6](C[6,6a]C[6,6a,6a]C[6a])(N[6]C[6]H)(O){1|H<1>,1|O<1>,3|C<3>} +Q3Z O21 O(C[6]C[6,6a]N[6]) +Q3Z H46 H(NHH) +Q3Z H32 H(NHH) +Q3Z H33 H(NHH) +Q3Z H45 H(NHH) +Q3Z H30 H(NHH) +Q3Z H31 H(NHH) +Q3Z H40 H(C[6a]C[6a]N[6a]) +Q3Z H39 H(C[6a]C[6a]2) +Q3Z H42 H(C[6a]C[6a]2) +Q3Z H41 H(C[6a]C[6a]N[6a]) +Q3Z H43 H(CC[6a]N[6]H) +Q3Z H44 H(CC[6a]N[6]H) +Q3Z H34 H(C[6a]C[6,6a]C[6a]) +Q3Z H35 H(C[6a]C[6,6a]C[6a]) +Q3Z H36 H(C[6a]C[6,6a]C[6a]) +Q3Z H37 H(C[6a]C[6,6a]C[6a]) +Q3Z H38 H(N[6]C[6]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +Q3Z N1 PT1 SINGLE n 2.02 0.03 2.02 0.03 +Q3Z N26 PT1 SINGLE n 2.02 0.03 2.02 0.03 +Q3Z PT1 N2 SINGLE n 2.02 0.03 2.02 0.03 +Q3Z C18 O20 DOUBLE n 1.220 0.0136 1.220 0.0136 +Q3Z C25 C24 SINGLE y 1.382 0.0100 1.382 0.0100 +Q3Z C24 C23 DOUBLE y 1.385 0.0100 1.385 0.0100 +Q3Z N26 C25 DOUBLE y 1.332 0.0156 1.332 0.0156 +Q3Z C23 C29 SINGLE n 1.506 0.0100 1.506 0.0100 +Q3Z C29 N17 SINGLE n 1.476 0.0100 1.476 0.0100 +Q3Z C23 C28 SINGLE y 1.385 0.0100 1.385 0.0100 +Q3Z N17 C18 SINGLE n 1.398 0.0100 1.398 0.0100 +Q3Z C9 C18 SINGLE n 1.474 0.0100 1.474 0.0100 +Q3Z N26 C27 SINGLE y 1.332 0.0156 1.332 0.0156 +Q3Z C9 C10 DOUBLE y 1.381 0.0200 1.381 0.0200 +Q3Z C10 C11 SINGLE y 1.393 0.0200 1.393 0.0200 +Q3Z N17 C16 SINGLE n 1.398 0.0100 1.398 0.0100 +Q3Z C5 C9 SINGLE y 1.407 0.0199 1.407 0.0199 +Q3Z C28 C27 DOUBLE y 1.382 0.0100 1.382 0.0100 +Q3Z C11 C12 DOUBLE y 1.379 0.0200 1.379 0.0200 +Q3Z C16 O19 DOUBLE n 1.220 0.0136 1.220 0.0136 +Q3Z C16 C4 SINGLE n 1.474 0.0100 1.474 0.0100 +Q3Z C4 C5 DOUBLE y 1.407 0.0199 1.407 0.0199 +Q3Z C6 C5 SINGLE y 1.412 0.0131 1.412 0.0131 +Q3Z C6 C12 SINGLE y 1.408 0.0191 1.408 0.0191 +Q3Z C12 C13 SINGLE n 1.476 0.0116 1.476 0.0116 +Q3Z C13 O22 DOUBLE n 1.224 0.0100 1.224 0.0100 +Q3Z C4 C3 SINGLE y 1.381 0.0200 1.381 0.0200 +Q3Z C7 C6 DOUBLE y 1.408 0.0191 1.408 0.0191 +Q3Z C13 N14 SINGLE n 1.366 0.0170 1.366 0.0170 +Q3Z C3 C8 DOUBLE y 1.393 0.0200 1.393 0.0200 +Q3Z C8 C7 SINGLE y 1.379 0.0200 1.379 0.0200 +Q3Z C7 C15 SINGLE n 1.476 0.0116 1.476 0.0116 +Q3Z N14 C15 SINGLE n 1.366 0.0170 1.366 0.0170 +Q3Z C15 O21 DOUBLE n 1.224 0.0100 1.224 0.0100 +Q3Z N2 H46 SINGLE n 1.018 0.0520 0.898 0.0200 +Q3Z N2 H32 SINGLE n 1.018 0.0520 0.898 0.0200 +Q3Z N2 H33 SINGLE n 1.018 0.0520 0.898 0.0200 +Q3Z N1 H45 SINGLE n 1.018 0.0520 0.898 0.0200 +Q3Z N1 H30 SINGLE n 1.018 0.0520 0.898 0.0200 +Q3Z N1 H31 SINGLE n 1.018 0.0520 0.898 0.0200 +Q3Z C25 H40 SINGLE n 1.085 0.0150 0.943 0.0157 +Q3Z C24 H39 SINGLE n 1.085 0.0150 0.940 0.0102 +Q3Z C28 H42 SINGLE n 1.085 0.0150 0.940 0.0102 +Q3Z C27 H41 SINGLE n 1.085 0.0150 0.943 0.0157 +Q3Z C29 H43 SINGLE n 1.092 0.0100 0.980 0.0129 +Q3Z C29 H44 SINGLE n 1.092 0.0100 0.980 0.0129 +Q3Z C3 H34 SINGLE n 1.085 0.0150 0.943 0.0100 +Q3Z C8 H35 SINGLE n 1.085 0.0150 0.943 0.0100 +Q3Z C10 H36 SINGLE n 1.085 0.0150 0.943 0.0100 +Q3Z C11 H37 SINGLE n 1.085 0.0150 0.943 0.0100 +Q3Z N14 H38 SINGLE n 1.013 0.0120 0.878 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +Q3Z PT1 N1 H45 109.47 5.0 +Q3Z PT1 N1 H30 109.47 5.0 +Q3Z PT1 N1 H31 109.47 5.0 +Q3Z PT1 N26 C25 121.6160 5.0 +Q3Z PT1 N26 C27 121.6160 5.0 +Q3Z PT1 N2 H46 109.47 5.0 +Q3Z PT1 N2 H32 109.47 5.0 +Q3Z PT1 N2 H33 109.47 5.0 +Q3Z H46 N2 H32 107.512 3.00 +Q3Z H46 N2 H33 107.512 3.00 +Q3Z H32 N2 H33 107.512 3.00 +Q3Z H45 N1 H30 107.512 3.00 +Q3Z H45 N1 H31 107.512 3.00 +Q3Z H30 N1 H31 107.512 3.00 +Q3Z C25 N26 C27 116.768 2.24 +Q3Z C24 C25 N26 123.626 1.50 +Q3Z C24 C25 H40 118.356 1.50 +Q3Z N26 C25 H40 118.018 1.50 +Q3Z C25 C24 C23 119.299 1.50 +Q3Z C25 C24 H39 120.318 1.50 +Q3Z C23 C24 H39 120.383 1.50 +Q3Z C24 C23 C29 121.309 2.39 +Q3Z C24 C23 C28 117.382 1.50 +Q3Z C29 C23 C28 121.309 2.39 +Q3Z C23 C28 C27 119.299 1.50 +Q3Z C23 C28 H42 120.383 1.50 +Q3Z C27 C28 H42 120.318 1.50 +Q3Z N26 C27 C28 123.626 1.50 +Q3Z N26 C27 H41 118.018 1.50 +Q3Z C28 C27 H41 118.356 1.50 +Q3Z C23 C29 N17 112.704 2.49 +Q3Z C23 C29 H43 109.210 1.50 +Q3Z C23 C29 H44 109.210 1.50 +Q3Z N17 C29 H43 109.059 1.50 +Q3Z N17 C29 H44 109.059 1.50 +Q3Z H43 C29 H44 107.874 3.00 +Q3Z C29 N17 C18 117.756 1.50 +Q3Z C29 N17 C16 117.756 1.50 +Q3Z C18 N17 C16 124.487 1.50 +Q3Z N17 C16 O19 120.006 1.50 +Q3Z N17 C16 C4 117.392 1.50 +Q3Z O19 C16 C4 122.602 1.50 +Q3Z C16 C4 C5 120.130 1.50 +Q3Z C16 C4 C3 119.909 1.50 +Q3Z C5 C4 C3 119.961 1.50 +Q3Z C4 C3 C8 120.519 1.50 +Q3Z C4 C3 H34 119.742 1.50 +Q3Z C8 C3 H34 119.739 1.50 +Q3Z C3 C8 C7 120.519 1.50 +Q3Z C3 C8 H35 119.739 1.50 +Q3Z C7 C8 H35 119.742 1.50 +Q3Z C6 C7 C8 119.961 1.50 +Q3Z C6 C7 C15 119.888 1.50 +Q3Z C8 C7 C15 120.152 1.50 +Q3Z C5 C6 C12 119.520 1.50 +Q3Z C5 C6 C7 119.520 1.50 +Q3Z C12 C6 C7 120.727 1.80 +Q3Z C9 C5 C4 120.469 1.80 +Q3Z C9 C5 C6 119.520 1.50 +Q3Z C4 C5 C6 119.520 1.50 +Q3Z C18 C9 C10 119.909 1.50 +Q3Z C18 C9 C5 120.130 1.50 +Q3Z C10 C9 C5 119.961 1.50 +Q3Z O20 C18 N17 120.006 1.50 +Q3Z O20 C18 C9 122.602 1.50 +Q3Z N17 C18 C9 117.392 1.50 +Q3Z C9 C10 C11 120.519 1.50 +Q3Z C9 C10 H36 119.742 1.50 +Q3Z C11 C10 H36 119.739 1.50 +Q3Z C10 C11 C12 120.519 1.50 +Q3Z C10 C11 H37 119.739 1.50 +Q3Z C12 C11 H37 119.742 1.50 +Q3Z C11 C12 C6 119.961 1.50 +Q3Z C11 C12 C13 120.152 1.50 +Q3Z C6 C12 C13 119.888 1.50 +Q3Z C12 C13 O22 121.365 1.50 +Q3Z C12 C13 N14 119.331 3.00 +Q3Z O22 C13 N14 119.305 1.61 +Q3Z C13 N14 C15 120.836 3.00 +Q3Z C13 N14 H38 119.582 2.85 +Q3Z C15 N14 H38 119.582 2.85 +Q3Z C7 C15 N14 119.331 3.00 +Q3Z C7 C15 O21 121.365 1.50 +Q3Z N14 C15 O21 119.305 1.61 +Q3Z N2 PT1 N1 180.0 5.03 +Q3Z N2 PT1 N26 90.01 6.28 +Q3Z N1 PT1 N26 90.01 6.28 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +Q3Z sp2_sp2_1 O19 C16 C4 C5 180.000 5.0 1 +Q3Z const_0 C8 C3 C4 C16 180.000 0.0 1 +Q3Z const_1 C16 C4 C5 C9 0.000 0.0 1 +Q3Z const_2 C4 C3 C8 C7 0.000 0.0 1 +Q3Z const_3 C6 C7 C8 C3 0.000 0.0 1 +Q3Z const_4 C5 C6 C7 C8 0.000 0.0 1 +Q3Z sp2_sp2_2 O21 C15 C7 C6 180.000 5.0 1 +Q3Z const_5 C9 C5 C6 C12 0.000 0.0 1 +Q3Z const_6 C11 C12 C6 C5 0.000 0.0 1 +Q3Z const_7 C4 C5 C9 C18 0.000 0.0 1 +Q3Z sp2_sp2_3 O20 C18 C9 C10 0.000 5.0 1 +Q3Z const_8 C11 C10 C9 C18 180.000 0.0 1 +Q3Z const_9 C9 C10 C11 C12 0.000 0.0 1 +Q3Z const_10 C10 C11 C12 C6 0.000 0.0 1 +Q3Z sp2_sp2_4 C11 C12 C13 O22 0.000 5.0 1 +Q3Z sp2_sp2_5 O22 C13 N14 C15 180.000 5.0 1 +Q3Z sp2_sp2_6 O21 C15 N14 C13 180.000 5.0 1 +Q3Z const_11 C24 C25 N26 C27 0.000 0.0 1 +Q3Z const_12 C28 C27 N26 C25 0.000 0.0 1 +Q3Z const_13 C23 C24 C25 N26 0.000 0.0 1 +Q3Z const_14 C29 C23 C24 C25 180.000 0.0 1 +Q3Z const_15 C29 C23 C28 C27 180.000 0.0 1 +Q3Z sp2_sp3_1 C24 C23 C29 N17 -90.000 20.0 6 +Q3Z const_16 N26 C27 C28 C23 0.000 0.0 1 +Q3Z sp2_sp3_2 C18 N17 C29 C23 -90.000 20.0 6 +Q3Z sp2_sp2_7 O19 C16 N17 C29 0.000 5.0 1 +Q3Z sp2_sp2_8 O20 C18 N17 C29 0.000 5.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +Q3Z plan-10 PT1 0.060 +Q3Z plan-10 N26 0.060 +Q3Z plan-10 C25 0.060 +Q3Z plan-10 C27 0.060 +Q3Z plan-1 C12 0.020 +Q3Z plan-1 C15 0.020 +Q3Z plan-1 C16 0.020 +Q3Z plan-1 C3 0.020 +Q3Z plan-1 C4 0.020 +Q3Z plan-1 C5 0.020 +Q3Z plan-1 C6 0.020 +Q3Z plan-1 C7 0.020 +Q3Z plan-1 C8 0.020 +Q3Z plan-1 C9 0.020 +Q3Z plan-1 H34 0.020 +Q3Z plan-1 H35 0.020 +Q3Z plan-2 C10 0.020 +Q3Z plan-2 C11 0.020 +Q3Z plan-2 C12 0.020 +Q3Z plan-2 C13 0.020 +Q3Z plan-2 C18 0.020 +Q3Z plan-2 C4 0.020 +Q3Z plan-2 C5 0.020 +Q3Z plan-2 C6 0.020 +Q3Z plan-2 C7 0.020 +Q3Z plan-2 C9 0.020 +Q3Z plan-2 H36 0.020 +Q3Z plan-2 H37 0.020 +Q3Z plan-3 C23 0.020 +Q3Z plan-3 C24 0.020 +Q3Z plan-3 C25 0.020 +Q3Z plan-3 C27 0.020 +Q3Z plan-3 C28 0.020 +Q3Z plan-3 C29 0.020 +Q3Z plan-3 H39 0.020 +Q3Z plan-3 H40 0.020 +Q3Z plan-3 H41 0.020 +Q3Z plan-3 H42 0.020 +Q3Z plan-3 N26 0.020 +Q3Z plan-4 C16 0.020 +Q3Z plan-4 C18 0.020 +Q3Z plan-4 C29 0.020 +Q3Z plan-4 N17 0.020 +Q3Z plan-5 C16 0.020 +Q3Z plan-5 C4 0.020 +Q3Z plan-5 N17 0.020 +Q3Z plan-5 O19 0.020 +Q3Z plan-6 C18 0.020 +Q3Z plan-6 C9 0.020 +Q3Z plan-6 N17 0.020 +Q3Z plan-6 O20 0.020 +Q3Z plan-7 C12 0.020 +Q3Z plan-7 C13 0.020 +Q3Z plan-7 N14 0.020 +Q3Z plan-7 O22 0.020 +Q3Z plan-8 C13 0.020 +Q3Z plan-8 C15 0.020 +Q3Z plan-8 H38 0.020 +Q3Z plan-8 N14 0.020 +Q3Z plan-9 C15 0.020 +Q3Z plan-9 C7 0.020 +Q3Z plan-9 N14 0.020 +Q3Z plan-9 O21 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +Q3Z ring-1 N17 NO +Q3Z ring-1 C16 NO +Q3Z ring-1 C4 NO +Q3Z ring-1 C5 NO +Q3Z ring-1 C9 NO +Q3Z ring-1 C18 NO +Q3Z ring-2 C4 YES +Q3Z ring-2 C3 YES +Q3Z ring-2 C8 YES +Q3Z ring-2 C7 YES +Q3Z ring-2 C6 YES +Q3Z ring-2 C5 YES +Q3Z ring-3 C7 NO +Q3Z ring-3 C6 NO +Q3Z ring-3 C12 NO +Q3Z ring-3 C13 NO +Q3Z ring-3 N14 NO +Q3Z ring-3 C15 NO +Q3Z ring-4 C6 YES +Q3Z ring-4 C5 YES +Q3Z ring-4 C9 YES +Q3Z ring-4 C10 YES +Q3Z ring-4 C11 YES +Q3Z ring-4 C12 YES +Q3Z ring-5 N26 YES +Q3Z ring-5 C25 YES +Q3Z ring-5 C24 YES +Q3Z ring-5 C23 YES +Q3Z ring-5 C28 YES +Q3Z ring-5 C27 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +Q3Z acedrg 311 'dictionary generator' +Q3Z 'acedrg_database' 12 'data source' +Q3Z rdkit 2019.09.1 'Chemoinformatics tool' +Q3Z servalcat 0.4.93 'optimization tool' +Q3Z metalCoord 0.1.63 'metal coordination analysis' diff --git a/q/Q46.cif b/q/Q46.cif new file mode 100644 index 000000000..4a9e7e4f7 --- /dev/null +++ b/q/Q46.cif @@ -0,0 +1,115 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +Q46 Q46 "Fe4 H S5" NON-POLYMER 6 5 . + +data_comp_Q46 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +Q46 FE1 FE1 FE FE 6.00 -27.737 5.734 16.607 +Q46 FE3 FE3 FE FE 7.00 -25.984 7.560 14.421 +Q46 FE2 FE2 FE FE 6.00 -27.574 4.814 13.351 +Q46 FE4 FE4 FE FE 6.00 -29.323 7.573 14.245 +Q46 S4 S4 S S -2 -26.069 5.363 15.035 +Q46 S3 S3 S S -2 -29.251 5.333 14.882 +Q46 S2 S2 S S -2 -27.698 7.936 15.866 +Q46 S1 S1 S S -2 -27.548 7.079 12.832 +Q46 S5 S5 S S1 -1 -24.111 8.834 14.157 +Q46 H1 H1 H HSH1 0 -24.436 9.991 13.916 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +Q46 S4 S +Q46 S3 S +Q46 S2 S +Q46 S1 S +Q46 S5 S(H) +Q46 H1 H(S) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +Q46 S4 FE1 SINGLE n 2.33 0.1 2.33 0.1 +Q46 S4 FE3 SINGLE n 2.28 0.04 2.28 0.04 +Q46 S4 FE2 SINGLE n 2.33 0.1 2.33 0.1 +Q46 FE1 S3 SINGLE n 2.33 0.1 2.33 0.1 +Q46 FE1 S2 SINGLE n 2.33 0.1 2.33 0.1 +Q46 FE3 S2 SINGLE n 2.27 0.04 2.27 0.04 +Q46 FE3 S1 SINGLE n 2.28 0.04 2.28 0.04 +Q46 FE3 S5 SINGLE n 2.28 0.04 2.28 0.04 +Q46 FE2 S3 SINGLE n 2.33 0.1 2.33 0.1 +Q46 FE2 S1 SINGLE n 2.33 0.1 2.33 0.1 +Q46 S3 FE4 SINGLE n 2.33 0.1 2.33 0.1 +Q46 FE4 S2 SINGLE n 2.33 0.1 2.33 0.1 +Q46 FE4 S1 SINGLE n 2.33 0.1 2.33 0.1 +Q46 S5 H1 SINGLE n 1.338 0.0100 1.225 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +Q46 FE1 S4 FE3 109.47 5.0 +Q46 FE1 S4 FE2 109.47 5.0 +Q46 FE1 S3 FE2 109.47 5.0 +Q46 FE1 S3 FE4 109.47 5.0 +Q46 FE1 S2 FE3 109.47 5.0 +Q46 FE1 S2 FE4 109.47 5.0 +Q46 FE3 S4 FE2 109.47 5.0 +Q46 FE3 S2 FE4 109.47 5.0 +Q46 FE3 S1 FE2 109.47 5.0 +Q46 FE3 S1 FE4 109.47 5.0 +Q46 FE3 S5 H1 109.47 5.0 +Q46 FE2 S3 FE4 109.47 5.0 +Q46 FE2 S1 FE4 109.47 5.0 +Q46 S4 FE1 S3 101.53 5.0 +Q46 S4 FE1 S2 101.54 5.0 +Q46 S3 FE1 S2 101.54 5.0 +Q46 S4 FE2 S3 101.53 5.0 +Q46 S4 FE2 S1 101.54 5.0 +Q46 S3 FE2 S1 101.54 5.0 +Q46 S4 FE3 S2 109.5 7.61 +Q46 S4 FE3 S1 109.5 7.61 +Q46 S4 FE3 S5 109.5 7.61 +Q46 S2 FE3 S1 109.5 7.61 +Q46 S2 FE3 S5 109.5 7.61 +Q46 S1 FE3 S5 109.5 7.61 +Q46 S3 FE4 S2 101.53 5.0 +Q46 S3 FE4 S1 101.54 5.0 +Q46 S2 FE4 S1 101.54 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +Q46 acedrg 311 'dictionary generator' +Q46 'acedrg_database' 12 'data source' +Q46 rdkit 2019.09.1 'Chemoinformatics tool' +Q46 servalcat 0.4.93 'optimization tool' +Q46 metalCoord 0.1.63 'metal coordination analysis' diff --git a/q/Q61.cif b/q/Q61.cif new file mode 100644 index 000000000..3a156c597 --- /dev/null +++ b/q/Q61.cif @@ -0,0 +1,339 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +Q61 Q61 "guanosine-5'-monophosphate-2',3'-vanadate" NON-POLYMER 36 26 . + +data_comp_Q61 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +Q61 V V V V 6.00 213.596 138.178 137.559 +Q61 "C1'" C1' C CH1 0 215.662 140.899 139.189 +Q61 C2 C2 C CR6 0 212.885 143.285 141.583 +Q61 "C2'" C2' C CH1 0 215.200 140.430 137.814 +Q61 "C3'" C3' C CH1 0 216.102 139.260 137.482 +Q61 C4 C4 C CR56 0 214.612 142.987 140.198 +Q61 "C4'" C4' C CH1 0 217.370 139.494 138.347 +Q61 C5 C5 C CR56 0 214.900 144.330 140.088 +Q61 "C5'" C5' C CH2 0 218.641 139.879 137.631 +Q61 C6 C6 C CR6 0 214.108 145.270 140.793 +Q61 C8 C8 C CR15 0 216.329 143.328 138.876 +Q61 N1 N1 N NR16 0 213.104 144.643 141.529 +Q61 N2 N2 N NH2 0 211.864 142.857 142.349 +Q61 N3 N3 N NRD6 0 213.627 142.399 140.921 +Q61 N7 N7 N NRD5 0 215.988 144.536 139.249 +Q61 N9 N9 N NR5 0 215.539 142.340 139.412 +Q61 O1V O1V O O -1 213.354 138.062 135.972 +Q61 "O2'" O2' O OC -1 213.821 140.084 137.856 +Q61 O2V O2V O O -1 211.819 138.388 138.283 +Q61 "O3'" O3' O OC -1 215.514 138.011 137.749 +Q61 "O4'" O4' O O2 0 217.022 140.545 139.280 +Q61 "O5'" O5' O O2 0 218.517 141.212 137.081 +Q61 O6 O6 O O 0 214.219 146.505 140.814 +Q61 OP1 OP1 O O 0 220.827 141.605 136.159 +Q61 OP2 OP2 O OP -1 219.202 143.525 136.411 +Q61 P P P P 0 219.760 142.253 137.030 +Q61 OP3 OP3 O OP -1 220.219 142.458 138.466 +Q61 H1 H1 H H 0 215.159 140.416 139.885 +Q61 H2 H2 H H 0 215.294 141.147 137.153 +Q61 H3 H3 H H 0 216.288 139.223 136.521 +Q61 H4 H4 H H 0 217.554 138.668 138.858 +Q61 H5 H5 H H 0 219.399 139.849 138.270 +Q61 H6 H6 H H 0 218.823 139.231 136.903 +Q61 H7 H7 H H 0 217.048 143.149 138.295 +Q61 H8 H8 H H 0 212.563 145.177 142.001 +Q61 H9 H9 H H 0 211.697 141.997 142.405 +Q61 H10 H10 H H 0 211.362 143.422 142.794 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +Q61 "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<1>,2|N<2>,3|H<1>} +Q61 C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a]H)(NHH){1|C<3>,1|N<3>,1|O<1>} +Q61 "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(H)(O){1|C<4>,1|H<1>,2|C<3>} +Q61 "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)(O){1|H<1>,1|N<3>} +Q61 C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|O<1>,1|O<2>,2|H<1>,2|N<3>} +Q61 "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<1>,2|H<1>} +Q61 C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>} +Q61 "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +Q61 C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a]H)(O){1|C<3>,1|N<2>,2|N<3>} +Q61 C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +Q61 N1 N[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]N)(H){1|C<3>,1|N<2>} +Q61 N2 N(C[6a]N[6a]2)(H)2 +Q61 N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]N){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +Q61 N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<2>,1|N<3>,1|O<1>} +Q61 N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<1>,2|C<3>,2|C<4>} +Q61 O1V O +Q61 "O2'" O(C[5]C[5]2H) +Q61 O2V O +Q61 "O3'" O(C[5]C[5]2H) +Q61 "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<1>} +Q61 "O5'" O(CC[5]HH)(PO3) +Q61 O6 O(C[6a]C[5a,6a]N[6a]) +Q61 OP1 O(PO3) +Q61 OP2 O(PO3) +Q61 P P(OC)(O)3 +Q61 OP3 O(PO3) +Q61 H1 H(C[5]N[5a]C[5]O[5]) +Q61 H2 H(C[5]C[5]2O) +Q61 H3 H(C[5]C[5]2O) +Q61 H4 H(C[5]C[5]O[5]C) +Q61 H5 H(CC[5]HO) +Q61 H6 H(CC[5]HO) +Q61 H7 H(C[5a]N[5a]2) +Q61 H8 H(N[6a]C[6a]2) +Q61 H9 H(NC[6a]H) +Q61 H10 H(NC[6a]H) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +Q61 O1V V SINGLE n 1.61 0.03 1.61 0.03 +Q61 "O3'" V SINGLE n 1.93 0.06 1.93 0.06 +Q61 V "O2'" SINGLE n 1.93 0.06 1.93 0.06 +Q61 V O2V SINGLE n 1.93 0.06 1.93 0.06 +Q61 OP1 P DOUBLE n 1.521 0.0200 1.521 0.0200 +Q61 OP2 P SINGLE n 1.521 0.0200 1.521 0.0200 +Q61 "O5'" P SINGLE n 1.621 0.0100 1.621 0.0100 +Q61 "C3'" "O3'" SINGLE n 1.408 0.0188 1.408 0.0188 +Q61 "C2'" "C3'" SINGLE n 1.513 0.0200 1.513 0.0200 +Q61 "C3'" "C4'" SINGLE n 1.532 0.0200 1.532 0.0200 +Q61 "C5'" "O5'" SINGLE n 1.444 0.0118 1.444 0.0118 +Q61 "C2'" "O2'" SINGLE n 1.422 0.0198 1.422 0.0198 +Q61 "C1'" "C2'" SINGLE n 1.524 0.0134 1.524 0.0134 +Q61 "C4'" "C5'" SINGLE n 1.504 0.0100 1.504 0.0100 +Q61 "C4'" "O4'" SINGLE n 1.446 0.0100 1.446 0.0100 +Q61 C8 N7 DOUBLE y 1.311 0.0104 1.311 0.0104 +Q61 C8 N9 SINGLE y 1.372 0.0100 1.372 0.0100 +Q61 C5 N7 SINGLE y 1.390 0.0100 1.390 0.0100 +Q61 "C1'" N9 SINGLE n 1.461 0.0109 1.461 0.0109 +Q61 "C1'" "O4'" SINGLE n 1.408 0.0100 1.408 0.0100 +Q61 C4 N9 SINGLE y 1.375 0.0100 1.375 0.0100 +Q61 C4 C5 DOUBLE y 1.377 0.0100 1.377 0.0100 +Q61 C5 C6 SINGLE y 1.418 0.0111 1.418 0.0111 +Q61 C4 N3 SINGLE y 1.355 0.0100 1.355 0.0100 +Q61 C6 O6 DOUBLE n 1.240 0.0104 1.240 0.0104 +Q61 C6 N1 SINGLE y 1.394 0.0120 1.394 0.0120 +Q61 C2 N3 DOUBLE y 1.331 0.0119 1.331 0.0119 +Q61 C2 N1 SINGLE y 1.374 0.0124 1.374 0.0124 +Q61 C2 N2 SINGLE n 1.341 0.0143 1.341 0.0143 +Q61 P OP3 SINGLE n 1.521 0.0200 1.521 0.0200 +Q61 "C1'" H1 SINGLE n 1.092 0.0100 0.985 0.0107 +Q61 "C2'" H2 SINGLE n 1.092 0.0100 0.980 0.0173 +Q61 "C3'" H3 SINGLE n 1.092 0.0100 0.978 0.0200 +Q61 "C4'" H4 SINGLE n 1.092 0.0100 0.988 0.0185 +Q61 "C5'" H5 SINGLE n 1.092 0.0100 0.991 0.0200 +Q61 "C5'" H6 SINGLE n 1.092 0.0100 0.991 0.0200 +Q61 C8 H7 SINGLE n 1.085 0.0150 0.942 0.0168 +Q61 N1 H8 SINGLE n 1.013 0.0120 0.894 0.0200 +Q61 N2 H9 SINGLE n 1.013 0.0120 0.877 0.0200 +Q61 N2 H10 SINGLE n 1.013 0.0120 0.877 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +Q61 V "O3'" "C3'" 109.47 5.0 +Q61 V "O2'" "C2'" 109.47 5.0 +Q61 "C2'" "C1'" N9 114.528 1.84 +Q61 "C2'" "C1'" "O4'" 106.024 1.54 +Q61 "C2'" "C1'" H1 109.650 2.07 +Q61 N9 "C1'" "O4'" 108.577 1.50 +Q61 N9 "C1'" H1 109.411 1.50 +Q61 "O4'" "C1'" H1 109.833 2.53 +Q61 N3 C2 N1 123.538 1.50 +Q61 N3 C2 N2 119.805 1.50 +Q61 N1 C2 N2 116.657 1.50 +Q61 "C3'" "C2'" "O2'" 114.793 3.00 +Q61 "C3'" "C2'" "C1'" 103.028 3.00 +Q61 "C3'" "C2'" H2 112.221 3.00 +Q61 "O2'" "C2'" "C1'" 110.739 3.00 +Q61 "O2'" "C2'" H2 108.146 3.00 +Q61 "C1'" "C2'" H2 111.026 1.50 +Q61 "O3'" "C3'" "C2'" 114.793 3.00 +Q61 "O3'" "C3'" "C4'" 111.404 2.24 +Q61 "O3'" "C3'" H3 104.869 3.00 +Q61 "C2'" "C3'" "C4'" 103.037 1.50 +Q61 "C2'" "C3'" H3 112.221 3.00 +Q61 "C4'" "C3'" H3 112.803 3.00 +Q61 N9 C4 C5 105.596 1.50 +Q61 N9 C4 N3 126.138 1.50 +Q61 C5 C4 N3 128.265 1.50 +Q61 "C3'" "C4'" "C5'" 114.720 3.00 +Q61 "C3'" "C4'" "O4'" 103.894 3.00 +Q61 "C3'" "C4'" H4 108.724 1.50 +Q61 "C5'" "C4'" "O4'" 109.154 1.50 +Q61 "C5'" "C4'" H4 108.351 1.59 +Q61 "O4'" "C4'" H4 109.120 1.50 +Q61 N7 C5 C4 110.770 1.50 +Q61 N7 C5 C6 129.926 1.50 +Q61 C4 C5 C6 119.304 1.50 +Q61 "O5'" "C5'" "C4'" 109.454 1.61 +Q61 "O5'" "C5'" H5 109.882 1.50 +Q61 "O5'" "C5'" H6 109.882 1.50 +Q61 "C4'" "C5'" H5 109.589 1.50 +Q61 "C4'" "C5'" H6 109.589 1.50 +Q61 H5 "C5'" H6 108.471 1.50 +Q61 C5 C6 O6 128.237 1.50 +Q61 C5 C6 N1 111.514 1.50 +Q61 O6 C6 N1 120.249 1.50 +Q61 N7 C8 N9 113.721 1.50 +Q61 N7 C8 H7 123.345 1.50 +Q61 N9 C8 H7 122.935 1.50 +Q61 C6 N1 C2 125.452 1.50 +Q61 C6 N1 H8 117.160 2.45 +Q61 C2 N1 H8 117.387 2.97 +Q61 C2 N2 H9 119.712 3.00 +Q61 C2 N2 H10 119.712 3.00 +Q61 H9 N2 H10 120.576 3.00 +Q61 C4 N3 C2 111.926 1.50 +Q61 C8 N7 C5 103.926 1.50 +Q61 C8 N9 "C1'" 127.058 3.00 +Q61 C8 N9 C4 105.987 1.50 +Q61 "C1'" N9 C4 126.955 2.94 +Q61 "C4'" "O4'" "C1'" 109.502 2.85 +Q61 P "O5'" "C5'" 120.200 3.00 +Q61 OP1 P OP2 112.951 3.00 +Q61 OP1 P "O5'" 105.989 3.00 +Q61 OP1 P OP3 112.951 3.00 +Q61 OP2 P "O5'" 105.989 3.00 +Q61 OP2 P OP3 112.951 3.00 +Q61 "O5'" P OP3 105.989 3.00 +Q61 O2V V O1V 103.81 3.11 +Q61 O2V V "O2'" 86.69 2.95 +Q61 O2V V "O3'" 152.13 5.66 +Q61 O1V V "O2'" 103.81 3.11 +Q61 O1V V "O3'" 103.81 3.11 +Q61 "O2'" V "O3'" 86.69 2.95 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +Q61 sp2_sp3_1 C8 N9 "C1'" "C2'" 150.000 20.0 6 +Q61 sp3_sp3_1 "C2'" "C1'" "O4'" "C4'" 180.000 10.0 3 +Q61 sp3_sp3_2 N9 "C1'" "C2'" "O2'" 60.000 10.0 3 +Q61 const_0 N2 C2 N1 C6 180.000 0.0 1 +Q61 sp2_sp2_1 N3 C2 N2 H9 0.000 5.0 2 +Q61 const_1 N2 C2 N3 C4 180.000 0.0 1 +Q61 sp3_sp3_3 "C5'" "O5'" P OP1 60.000 10.0 3 +Q61 sp3_sp3_4 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +Q61 sp3_sp3_5 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +Q61 const_2 N9 C4 N3 C2 180.000 0.0 1 +Q61 const_3 C5 C4 N9 C8 0.000 0.0 1 +Q61 const_4 N9 C4 C5 N7 0.000 0.0 1 +Q61 sp3_sp3_6 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 +Q61 sp3_sp3_7 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +Q61 const_5 C4 C5 N7 C8 0.000 0.0 1 +Q61 const_6 N7 C5 C6 O6 0.000 0.0 1 +Q61 sp3_sp3_8 "C4'" "C5'" "O5'" P 180.000 10.0 3 +Q61 const_7 O6 C6 N1 C2 180.000 0.0 1 +Q61 const_8 N9 C8 N7 C5 0.000 0.0 1 +Q61 const_9 N7 C8 N9 "C1'" 180.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +Q61 chir_1 "C1'" "O4'" N9 "C2'" negative +Q61 chir_2 "C2'" "O2'" "C1'" "C3'" negative +Q61 chir_3 "C3'" "O3'" "C4'" "C2'" positive +Q61 chir_4 "C4'" "O4'" "C3'" "C5'" negative +Q61 chir_5 P "O5'" OP2 OP3 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +Q61 plan-1 C2 0.020 +Q61 plan-1 C4 0.020 +Q61 plan-1 C5 0.020 +Q61 plan-1 C6 0.020 +Q61 plan-1 H8 0.020 +Q61 plan-1 N1 0.020 +Q61 plan-1 N2 0.020 +Q61 plan-1 N3 0.020 +Q61 plan-1 N7 0.020 +Q61 plan-1 N9 0.020 +Q61 plan-1 O6 0.020 +Q61 plan-2 "C1'" 0.020 +Q61 plan-2 C4 0.020 +Q61 plan-2 C5 0.020 +Q61 plan-2 C6 0.020 +Q61 plan-2 C8 0.020 +Q61 plan-2 H7 0.020 +Q61 plan-2 N3 0.020 +Q61 plan-2 N7 0.020 +Q61 plan-2 N9 0.020 +Q61 plan-3 C2 0.020 +Q61 plan-3 H10 0.020 +Q61 plan-3 H9 0.020 +Q61 plan-3 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +Q61 ring-1 C1' NO +Q61 ring-1 C2' NO +Q61 ring-1 C3' NO +Q61 ring-1 C4' NO +Q61 ring-1 O4' NO +Q61 ring-2 C2 YES +Q61 ring-2 C4 YES +Q61 ring-2 C5 YES +Q61 ring-2 C6 YES +Q61 ring-2 N1 YES +Q61 ring-2 N3 YES +Q61 ring-3 C4 YES +Q61 ring-3 C5 YES +Q61 ring-3 C8 YES +Q61 ring-3 N7 YES +Q61 ring-3 N9 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +Q61 acedrg 311 'dictionary generator' +Q61 'acedrg_database' 12 'data source' +Q61 rdkit 2019.09.1 'Chemoinformatics tool' +Q61 servalcat 0.4.93 'optimization tool' +Q61 metalCoord 0.1.63 'metal coordination analysis' diff --git a/q/QEB.cif b/q/QEB.cif new file mode 100644 index 000000000..6a93ab67e --- /dev/null +++ b/q/QEB.cif @@ -0,0 +1,80 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +QEB QEB "[Re4(mu3-OH)4(CO)12]" NON-POLYMER 4 0 . + +data_comp_QEB +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +QEB O1 O1 O O -2.00 -10.331 81.991 99.768 +QEB O16 O16 O O -2.00 -8.710 82.684 101.387 +QEB O3 O3 O O -2.00 -7.849 82.549 98.813 +QEB O5 O5 O O -2.00 -8.508 80.430 100.380 +QEB RE1 RE1 RE RE 0.00 -9.094 81.187 99.044 +QEB RE2 RE2 RE RE 0.00 -7.629 81.813 100.507 +QEB RE3 RE3 RE RE 0.00 -9.699 81.325 101.189 +QEB RE4 RE4 RE RE 0.00 -9.303 83.901 99.691 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +QEB O1 RE1 SING 1.86 0.19 1.86 0.19 +QEB O1 RE3 SING 1.69 0.02 1.69 0.02 +QEB O1 RE4 SING 2.17 0.2 2.17 0.2 +QEB O16 RE2 SING 1.86 0.19 1.86 0.19 +QEB O16 RE3 SING 1.69 0.02 1.69 0.02 +QEB O16 RE4 SING 2.17 0.2 2.17 0.2 +QEB O3 RE1 SING 1.86 0.19 1.86 0.19 +QEB O3 RE2 SING 1.86 0.19 1.86 0.19 +QEB O3 RE4 SING 2.17 0.2 2.17 0.2 +QEB O5 RE1 SING 1.86 0.19 1.86 0.19 +QEB O5 RE2 SING 1.86 0.19 1.86 0.19 +QEB O5 RE3 SING 1.69 0.02 1.69 0.02 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QEB acedrg 311 'dictionary generator' +QEB 'acedrg_database' 12 'data source' +QEB rdkit 2019.09.1 'Chemoinformatics tool' +QEB metalCoord 0.1.63 'metal coordination analysis' +QEB servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +QEB O1 RE1 O3 101.54 5.0 +QEB O1 RE1 O5 101.54 5.0 +QEB O3 RE1 O5 101.53 5.0 +QEB O16 RE2 O3 101.54 5.0 +QEB O16 RE2 O5 101.54 5.0 +QEB O3 RE2 O5 101.53 5.0 +QEB O1 RE3 O5 90.0 5.0 +QEB O1 RE3 O16 90.0 5.0 +QEB O5 RE3 O16 90.0 5.0 diff --git a/q/QFY.cif b/q/QFY.cif new file mode 100644 index 000000000..c01d0f71d --- /dev/null +++ b/q/QFY.cif @@ -0,0 +1,534 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +QFY QFY . NON-POLYMER 65 33 . + +data_comp_QFY +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +QFY FE1 FE1 FE FE 0.00 24.916 25.323 -16.178 +QFY C10 C10 C CH1 0 17.508 29.269 -9.698 +QFY C15 C15 C CR16 0 28.684 24.979 -13.852 +QFY C17 C17 C CH2 0 24.239 27.754 -14.513 +QFY C11 C11 C CH2 0 24.556 25.679 -13.234 +QFY C12 C12 C CR6 0 26.035 25.426 -13.407 +QFY C14 C14 C CR16 0 28.233 25.067 -12.557 +QFY O2 O2 O O 0 14.351 29.754 -8.188 +QFY C9 C9 C CR5 0 15.553 29.624 -8.462 +QFY N1 N1 N NH1 0 16.579 29.752 -7.602 +QFY N2 N2 N NH1 0 16.061 29.338 -9.675 +QFY C8 C8 C CH1 0 17.869 29.499 -8.206 +QFY C7 C7 C CH2 0 18.556 28.252 -7.649 +QFY S1 S1 S S2 0 17.994 26.881 -8.648 +QFY C6 C6 C CH1 0 18.135 27.900 -10.149 +QFY C5 C5 C CH2 0 17.553 27.202 -11.384 +QFY C4 C4 C CH2 0 18.353 26.029 -11.965 +QFY C3 C3 C CH2 0 17.678 25.322 -13.151 +QFY C2 C2 C CH2 0 18.432 24.141 -13.769 +QFY C1 C1 C C 0 19.542 24.556 -14.713 +QFY C24 C24 C CH2 0 22.021 24.692 -15.076 +QFY O1 O1 O O 0 19.280 25.201 -15.743 +QFY N6 N6 N NH1 0 20.808 24.232 -14.385 +QFY C23 C23 C CH2 0 22.470 26.048 -14.531 +QFY N3 N3 N N30 1 23.926 26.306 -14.424 +QFY N4 N4 N NRD6 1 26.468 25.340 -14.673 +QFY C16 C16 C CR16 0 27.777 25.123 -14.873 +QFY C13 C13 C CR16 0 26.890 25.294 -12.325 +QFY N5 N5 N NRD6 1 24.872 27.352 -16.814 +QFY C18 C18 C CR6 0 24.441 28.255 -15.923 +QFY C22 C22 C CR16 0 25.072 27.763 -18.075 +QFY C21 C21 C CR16 0 24.852 29.052 -18.495 +QFY C20 C20 C CR16 0 24.410 29.973 -17.577 +QFY C19 C19 C CR16 0 24.202 29.575 -16.270 +QFY H1 H1 H H 0 17.865 30.004 -10.252 +QFY H2 H2 H H 0 29.596 24.824 -14.036 +QFY H3 H3 H H 0 23.517 28.285 -14.080 +QFY H4 H4 H H 0 25.059 27.962 -13.994 +QFY H5 H5 H H 0 24.117 24.813 -13.030 +QFY H6 H6 H H 0 24.414 26.254 -12.435 +QFY H7 H7 H H 0 28.833 24.974 -11.834 +QFY H8 H8 H H 0 16.461 29.964 -6.774 +QFY H9 H9 H H 0 15.551 29.225 -10.362 +QFY H10 H10 H H 0 18.452 30.290 -8.106 +QFY H11 H11 H H 0 19.540 28.344 -7.707 +QFY H12 H12 H H 0 18.307 28.115 -6.701 +QFY H13 H13 H H 0 19.108 28.057 -10.321 +QFY H14 H14 H H 0 16.657 26.878 -11.151 +QFY H15 H15 H H 0 17.442 27.874 -12.090 +QFY H16 H16 H H 0 19.232 26.357 -12.257 +QFY H17 H17 H H 0 18.510 25.366 -11.257 +QFY H18 H18 H H 0 16.798 25.003 -12.854 +QFY H19 H19 H H 0 17.518 25.989 -13.854 +QFY H20 H20 H H 0 18.804 23.586 -13.049 +QFY H21 H21 H H 0 17.792 23.587 -14.265 +QFY H22 H22 H H 0 22.732 24.032 -14.953 +QFY H23 H23 H H 0 21.843 24.767 -16.036 +QFY H24 H24 H H 0 20.942 23.691 -13.709 +QFY H25 H25 H H 0 22.068 26.171 -13.642 +QFY H26 H26 H H 0 22.075 26.733 -15.114 +QFY H27 H27 H H 0 28.085 25.061 -15.763 +QFY H28 H28 H H 0 26.562 25.358 -11.456 +QFY H29 H29 H H 0 25.374 27.129 -18.705 +QFY H30 H30 H H 0 25.002 29.298 -19.393 +QFY H31 H31 H H 0 24.251 30.867 -17.835 +QFY H32 H32 H H 0 23.902 30.183 -15.632 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QFY C10 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +QFY C15 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +QFY C17 C(C[6a]C[6a]N[6a])(NCC)(H)2 +QFY C11 C(C[6a]C[6a]N[6a])(NCC)(H)2 +QFY C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|C<3>,2|H<1>} +QFY C14 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +QFY O2 O(C[5]N[5]2) +QFY C9 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +QFY N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +QFY N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +QFY C8 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +QFY C7 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +QFY S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +QFY C6 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +QFY C5 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +QFY C4 C(CC[5]HH)(CCHH)(H)2 +QFY C3 C(CCHH)2(H)2 +QFY C2 C(CCHH)(CNO)(H)2 +QFY C1 C(CCHH)(NCH)(O) +QFY C24 C(CHHN)(NCH)(H)2 +QFY O1 O(CCN) +QFY N6 N(CCHH)(CCO)(H) +QFY C23 C(CHHN)(NCC)(H)2 +QFY N3 N(CC[6a]HH)2(CCHH) +QFY N4 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +QFY C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +QFY C13 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +QFY N5 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +QFY C18 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|C<3>,2|H<1>} +QFY C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +QFY C21 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +QFY C20 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +QFY C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +QFY H1 H(C[5,5]C[5,5]C[5]N[5]) +QFY H2 H(C[6a]C[6a]2) +QFY H3 H(CC[6a]HN) +QFY H4 H(CC[6a]HN) +QFY H5 H(CC[6a]HN) +QFY H6 H(CC[6a]HN) +QFY H7 H(C[6a]C[6a]2) +QFY H8 H(N[5]C[5,5]C[5]) +QFY H9 H(N[5]C[5,5]C[5]) +QFY H10 H(C[5,5]C[5,5]C[5]N[5]) +QFY H11 H(C[5]C[5,5]S[5]H) +QFY H12 H(C[5]C[5,5]S[5]H) +QFY H13 H(C[5]C[5,5]S[5]C) +QFY H14 H(CC[5]CH) +QFY H15 H(CC[5]CH) +QFY H16 H(CCCH) +QFY H17 H(CCCH) +QFY H18 H(CCCH) +QFY H19 H(CCCH) +QFY H20 H(CCCH) +QFY H21 H(CCCH) +QFY H22 H(CCHN) +QFY H23 H(CCHN) +QFY H24 H(NCC) +QFY H25 H(CCHN) +QFY H26 H(CCHN) +QFY H27 H(C[6a]C[6a]N[6a]) +QFY H28 H(C[6a]C[6a]2) +QFY H29 H(C[6a]C[6a]N[6a]) +QFY H30 H(C[6a]C[6a]2) +QFY H31 H(C[6a]C[6a]2) +QFY H32 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +QFY N5 FE1 SINGLE n 2.15 0.08 2.15 0.08 +QFY FE1 N3 SINGLE n 2.15 0.08 2.15 0.08 +QFY FE1 N4 SINGLE n 2.15 0.08 2.15 0.08 +QFY C22 C21 SINGLE y 1.373 0.0197 1.373 0.0197 +QFY C21 C20 DOUBLE y 1.373 0.0137 1.373 0.0137 +QFY N5 C22 DOUBLE y 1.342 0.0111 1.342 0.0111 +QFY C20 C19 SINGLE y 1.381 0.0133 1.381 0.0133 +QFY N5 C18 SINGLE y 1.342 0.0100 1.342 0.0100 +QFY C18 C19 DOUBLE y 1.385 0.0104 1.385 0.0104 +QFY C17 C18 SINGLE n 1.508 0.0100 1.508 0.0100 +QFY C1 O1 DOUBLE n 1.234 0.0183 1.234 0.0183 +QFY C24 C23 SINGLE n 1.519 0.0138 1.519 0.0138 +QFY C24 N6 SINGLE n 1.457 0.0174 1.457 0.0174 +QFY C17 N3 SINGLE n 1.469 0.0100 1.469 0.0100 +QFY C23 N3 SINGLE n 1.467 0.0100 1.467 0.0100 +QFY C11 N3 SINGLE n 1.469 0.0100 1.469 0.0100 +QFY N4 C16 SINGLE y 1.342 0.0111 1.342 0.0111 +QFY C15 C16 DOUBLE y 1.373 0.0197 1.373 0.0197 +QFY C12 N4 DOUBLE y 1.342 0.0100 1.342 0.0100 +QFY C1 N6 SINGLE n 1.338 0.0100 1.338 0.0100 +QFY C2 C1 SINGLE n 1.510 0.0100 1.510 0.0100 +QFY C3 C2 SINGLE n 1.517 0.0200 1.517 0.0200 +QFY C15 C14 SINGLE y 1.373 0.0137 1.373 0.0137 +QFY C11 C12 SINGLE n 1.508 0.0100 1.508 0.0100 +QFY C12 C13 SINGLE y 1.385 0.0104 1.385 0.0104 +QFY C4 C3 SINGLE n 1.521 0.0200 1.521 0.0200 +QFY C14 C13 DOUBLE y 1.381 0.0133 1.381 0.0133 +QFY C5 C4 SINGLE n 1.530 0.0100 1.530 0.0100 +QFY C6 C5 SINGLE n 1.519 0.0178 1.519 0.0178 +QFY C10 C6 SINGLE n 1.556 0.0200 1.556 0.0200 +QFY S1 C6 SINGLE n 1.818 0.0148 1.818 0.0148 +QFY C10 N2 SINGLE n 1.446 0.0100 1.446 0.0100 +QFY C10 C8 SINGLE n 1.547 0.0194 1.547 0.0194 +QFY C9 N2 SINGLE n 1.346 0.0100 1.346 0.0100 +QFY C7 S1 SINGLE n 1.787 0.0200 1.787 0.0200 +QFY O2 C9 DOUBLE n 1.240 0.0100 1.240 0.0100 +QFY C9 N1 SINGLE n 1.346 0.0100 1.346 0.0100 +QFY C8 C7 SINGLE n 1.529 0.0100 1.529 0.0100 +QFY N1 C8 SINGLE n 1.447 0.0100 1.447 0.0100 +QFY C10 H1 SINGLE n 1.092 0.0100 0.987 0.0184 +QFY C15 H2 SINGLE n 1.085 0.0150 0.943 0.0187 +QFY C17 H3 SINGLE n 1.092 0.0100 0.991 0.0200 +QFY C17 H4 SINGLE n 1.092 0.0100 0.991 0.0200 +QFY C11 H5 SINGLE n 1.092 0.0100 0.991 0.0200 +QFY C11 H6 SINGLE n 1.092 0.0100 0.991 0.0200 +QFY C14 H7 SINGLE n 1.085 0.0150 0.944 0.0160 +QFY N1 H8 SINGLE n 1.013 0.0120 0.863 0.0172 +QFY N2 H9 SINGLE n 1.013 0.0120 0.863 0.0172 +QFY C8 H10 SINGLE n 1.092 0.0100 0.987 0.0184 +QFY C7 H11 SINGLE n 1.092 0.0100 0.990 0.0100 +QFY C7 H12 SINGLE n 1.092 0.0100 0.990 0.0100 +QFY C6 H13 SINGLE n 1.092 0.0100 1.000 0.0100 +QFY C5 H14 SINGLE n 1.092 0.0100 0.980 0.0163 +QFY C5 H15 SINGLE n 1.092 0.0100 0.980 0.0163 +QFY C4 H16 SINGLE n 1.092 0.0100 0.982 0.0163 +QFY C4 H17 SINGLE n 1.092 0.0100 0.982 0.0163 +QFY C3 H18 SINGLE n 1.092 0.0100 0.982 0.0161 +QFY C3 H19 SINGLE n 1.092 0.0100 0.982 0.0161 +QFY C2 H20 SINGLE n 1.092 0.0100 0.981 0.0172 +QFY C2 H21 SINGLE n 1.092 0.0100 0.981 0.0172 +QFY C24 H22 SINGLE n 1.092 0.0100 0.979 0.0175 +QFY C24 H23 SINGLE n 1.092 0.0100 0.979 0.0175 +QFY N6 H24 SINGLE n 1.013 0.0120 0.874 0.0200 +QFY C23 H25 SINGLE n 1.092 0.0100 0.981 0.0155 +QFY C23 H26 SINGLE n 1.092 0.0100 0.981 0.0155 +QFY C16 H27 SINGLE n 1.085 0.0150 0.943 0.0157 +QFY C13 H28 SINGLE n 1.085 0.0150 0.931 0.0200 +QFY C22 H29 SINGLE n 1.085 0.0150 0.943 0.0157 +QFY C21 H30 SINGLE n 1.085 0.0150 0.943 0.0187 +QFY C20 H31 SINGLE n 1.085 0.0150 0.944 0.0160 +QFY C19 H32 SINGLE n 1.085 0.0150 0.931 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +QFY FE1 N5 C22 120.9970 5.0 +QFY FE1 N5 C18 120.9970 5.0 +QFY FE1 N3 C17 109.47 5.0 +QFY FE1 N3 C23 109.47 5.0 +QFY FE1 N3 C11 109.47 5.0 +QFY FE1 N4 C16 120.9970 5.0 +QFY FE1 N4 C12 120.9970 5.0 +QFY C6 C10 N2 114.000 3.00 +QFY C6 C10 C8 108.461 1.50 +QFY C6 C10 H1 110.742 1.50 +QFY N2 C10 C8 102.833 1.50 +QFY N2 C10 H1 110.185 1.50 +QFY C8 C10 H1 110.728 1.50 +QFY C16 C15 C14 118.363 1.50 +QFY C16 C15 H2 120.751 1.50 +QFY C14 C15 H2 120.886 1.50 +QFY C18 C17 N3 112.308 3.00 +QFY C18 C17 H3 108.979 1.50 +QFY C18 C17 H4 108.979 1.50 +QFY N3 C17 H3 109.248 1.50 +QFY N3 C17 H4 109.248 1.50 +QFY H3 C17 H4 107.825 3.00 +QFY N3 C11 C12 112.308 3.00 +QFY N3 C11 H5 109.248 1.50 +QFY N3 C11 H6 109.248 1.50 +QFY C12 C11 H5 108.979 1.50 +QFY C12 C11 H6 108.979 1.50 +QFY H5 C11 H6 107.825 3.00 +QFY N4 C12 C11 116.424 1.74 +QFY N4 C12 C13 122.141 1.50 +QFY C11 C12 C13 121.435 1.76 +QFY C15 C14 C13 118.981 1.50 +QFY C15 C14 H7 120.525 1.50 +QFY C13 C14 H7 120.494 1.50 +QFY N2 C9 O2 125.896 1.55 +QFY N2 C9 N1 108.208 1.50 +QFY O2 C9 N1 125.896 1.55 +QFY C9 N1 C8 113.758 1.58 +QFY C9 N1 H8 121.984 3.00 +QFY C8 N1 H8 124.258 3.00 +QFY C10 N2 C9 113.758 1.58 +QFY C10 N2 H9 124.258 3.00 +QFY C9 N2 H9 121.984 3.00 +QFY C10 C8 C7 108.476 3.00 +QFY C10 C8 N1 102.833 1.50 +QFY C10 C8 H10 110.728 1.50 +QFY C7 C8 N1 114.000 3.00 +QFY C7 C8 H10 110.608 1.50 +QFY N1 C8 H10 110.185 1.50 +QFY S1 C7 C8 106.405 3.00 +QFY S1 C7 H11 110.460 1.50 +QFY S1 C7 H12 110.460 1.50 +QFY C8 C7 H11 110.391 1.50 +QFY C8 C7 H12 110.391 1.50 +QFY H11 C7 H12 108.555 1.50 +QFY C6 S1 C7 89.912 3.00 +QFY C5 C6 C10 115.638 3.00 +QFY C5 C6 S1 112.468 3.00 +QFY C5 C6 H13 107.958 1.50 +QFY C10 C6 S1 104.439 3.00 +QFY C10 C6 H13 108.008 1.50 +QFY S1 C6 H13 107.905 1.50 +QFY C4 C5 C6 114.367 3.00 +QFY C4 C5 H14 108.645 1.50 +QFY C4 C5 H15 108.645 1.50 +QFY C6 C5 H14 108.636 1.50 +QFY C6 C5 H15 108.636 1.50 +QFY H14 C5 H15 107.591 1.50 +QFY C3 C4 C5 112.579 3.00 +QFY C3 C4 H16 108.661 1.50 +QFY C3 C4 H17 108.661 1.50 +QFY C5 C4 H16 109.093 1.50 +QFY C5 C4 H17 109.093 1.50 +QFY H16 C4 H17 107.572 1.94 +QFY C2 C3 C4 113.986 3.00 +QFY C2 C3 H18 108.843 1.50 +QFY C2 C3 H19 108.843 1.50 +QFY C4 C3 H18 108.606 1.80 +QFY C4 C3 H19 108.606 1.80 +QFY H18 C3 H19 107.566 1.82 +QFY C1 C2 C3 112.779 1.69 +QFY C1 C2 H20 108.933 1.50 +QFY C1 C2 H21 108.933 1.50 +QFY C3 C2 H20 108.951 1.50 +QFY C3 C2 H21 108.951 1.50 +QFY H20 C2 H21 107.827 1.56 +QFY O1 C1 N6 121.672 1.50 +QFY O1 C1 C2 121.605 1.50 +QFY N6 C1 C2 116.724 2.00 +QFY C23 C24 N6 110.875 3.00 +QFY C23 C24 H22 109.465 1.50 +QFY C23 C24 H23 109.465 1.50 +QFY N6 C24 H22 109.159 1.50 +QFY N6 C24 H23 109.159 1.50 +QFY H22 C24 H23 107.969 1.50 +QFY C24 N6 C1 123.124 2.41 +QFY C24 N6 H24 118.948 2.54 +QFY C1 N6 H24 117.928 3.00 +QFY C24 C23 N3 112.498 3.00 +QFY C24 C23 H25 108.988 1.50 +QFY C24 C23 H26 108.988 1.50 +QFY N3 C23 H25 108.890 1.50 +QFY N3 C23 H26 108.890 1.50 +QFY H25 C23 H26 107.919 1.50 +QFY C17 N3 C23 111.430 1.50 +QFY C17 N3 C11 110.801 1.56 +QFY C23 N3 C11 111.430 1.50 +QFY C16 N4 C12 118.006 1.50 +QFY N4 C16 C15 123.561 1.50 +QFY N4 C16 H27 117.950 1.50 +QFY C15 C16 H27 118.489 1.50 +QFY C12 C13 C14 118.939 1.50 +QFY C12 C13 H28 120.404 1.50 +QFY C14 C13 H28 120.667 1.50 +QFY C22 N5 C18 118.006 1.50 +QFY N5 C18 C19 122.141 1.50 +QFY N5 C18 C17 116.424 1.74 +QFY C19 C18 C17 121.435 1.76 +QFY C21 C22 N5 123.561 1.50 +QFY C21 C22 H29 118.489 1.50 +QFY N5 C22 H29 117.950 1.50 +QFY C22 C21 C20 118.363 1.50 +QFY C22 C21 H30 120.751 1.50 +QFY C20 C21 H30 120.886 1.50 +QFY C21 C20 C19 118.981 1.50 +QFY C21 C20 H31 120.525 1.50 +QFY C19 C20 H31 120.494 1.50 +QFY C20 C19 C18 118.939 1.50 +QFY C20 C19 H32 120.667 1.50 +QFY C18 C19 H32 120.404 1.50 +QFY N5 FE1 N3 86.86 7.2 +QFY N5 FE1 N4 86.86 7.2 +QFY N3 FE1 N4 86.86 7.2 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +QFY sp3_sp3_1 C6 C10 C8 C7 180.000 10.0 3 +QFY sp3_sp3_2 N2 C10 C6 C5 60.000 10.0 3 +QFY sp2_sp3_1 C9 N2 C10 C6 120.000 20.0 6 +QFY sp3_sp3_3 S1 C7 C8 C10 -60.000 10.0 3 +QFY sp3_sp3_4 C8 C7 S1 C6 60.000 10.0 3 +QFY sp3_sp3_5 C5 C6 S1 C7 180.000 10.0 3 +QFY sp3_sp3_6 C4 C5 C6 C10 180.000 10.0 3 +QFY sp3_sp3_7 C3 C4 C5 C6 180.000 10.0 3 +QFY sp3_sp3_8 C2 C3 C4 C5 180.000 10.0 3 +QFY sp3_sp3_9 C1 C2 C3 C4 180.000 10.0 3 +QFY sp2_sp3_2 O1 C1 C2 C3 120.000 20.0 6 +QFY sp2_sp2_1 O1 C1 N6 C24 0.000 5.0 2 +QFY sp2_sp3_3 C1 N6 C24 C23 120.000 20.0 6 +QFY sp3_sp3_10 N3 C23 C24 N6 180.000 10.0 3 +QFY const_0 C14 C15 C16 N4 0.000 0.0 1 +QFY const_1 C13 C14 C15 C16 0.000 0.0 1 +QFY sp3_sp3_11 C24 C23 N3 C17 180.000 10.0 3 +QFY const_2 C15 C16 N4 C12 0.000 0.0 1 +QFY const_3 C17 C18 N5 C22 180.000 0.0 1 +QFY const_4 C21 C22 N5 C18 0.000 0.0 1 +QFY const_5 C17 C18 C19 C20 180.000 0.0 1 +QFY const_6 C20 C21 C22 N5 0.000 0.0 1 +QFY sp3_sp3_12 C18 C17 N3 C23 -60.000 10.0 3 +QFY sp2_sp3_4 N5 C18 C17 N3 -90.000 20.0 6 +QFY const_7 C19 C20 C21 C22 0.000 0.0 1 +QFY const_8 C18 C19 C20 C21 0.000 0.0 1 +QFY sp3_sp3_13 C12 C11 N3 C17 -60.000 10.0 3 +QFY sp2_sp3_5 N4 C12 C11 N3 -90.000 20.0 6 +QFY const_9 C11 C12 N4 C16 180.000 0.0 1 +QFY const_10 C11 C12 C13 C14 180.000 0.0 1 +QFY const_11 C12 C13 C14 C15 0.000 0.0 1 +QFY sp2_sp2_2 O2 C9 N1 C8 180.000 5.0 1 +QFY sp2_sp2_3 O2 C9 N2 C10 180.000 5.0 1 +QFY sp2_sp3_6 C9 N1 C8 C10 0.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +QFY chir_1 C10 N2 C6 C8 positive +QFY chir_2 C8 N1 C7 C10 negative +QFY chir_3 C6 S1 C10 C5 positive +QFY chir_4 N3 C11 C17 C23 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +QFY plan-8 FE1 0.060 +QFY plan-8 N5 0.060 +QFY plan-8 C22 0.060 +QFY plan-8 C18 0.060 +QFY plan-9 FE1 0.060 +QFY plan-9 N4 0.060 +QFY plan-9 C16 0.060 +QFY plan-9 C12 0.060 +QFY plan-1 C11 0.020 +QFY plan-1 C12 0.020 +QFY plan-1 C13 0.020 +QFY plan-1 C14 0.020 +QFY plan-1 C15 0.020 +QFY plan-1 C16 0.020 +QFY plan-1 H2 0.020 +QFY plan-1 H27 0.020 +QFY plan-1 H28 0.020 +QFY plan-1 H7 0.020 +QFY plan-1 N4 0.020 +QFY plan-2 C17 0.020 +QFY plan-2 C18 0.020 +QFY plan-2 C19 0.020 +QFY plan-2 C20 0.020 +QFY plan-2 C21 0.020 +QFY plan-2 C22 0.020 +QFY plan-2 H29 0.020 +QFY plan-2 H30 0.020 +QFY plan-2 H31 0.020 +QFY plan-2 H32 0.020 +QFY plan-2 N5 0.020 +QFY plan-3 C9 0.020 +QFY plan-3 N1 0.020 +QFY plan-3 N2 0.020 +QFY plan-3 O2 0.020 +QFY plan-4 C8 0.020 +QFY plan-4 C9 0.020 +QFY plan-4 H8 0.020 +QFY plan-4 N1 0.020 +QFY plan-5 C10 0.020 +QFY plan-5 C9 0.020 +QFY plan-5 H9 0.020 +QFY plan-5 N2 0.020 +QFY plan-6 C1 0.020 +QFY plan-6 C2 0.020 +QFY plan-6 N6 0.020 +QFY plan-6 O1 0.020 +QFY plan-7 C1 0.020 +QFY plan-7 C24 0.020 +QFY plan-7 H24 0.020 +QFY plan-7 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +QFY ring-1 C10 NO +QFY ring-1 C8 NO +QFY ring-1 C7 NO +QFY ring-1 S1 NO +QFY ring-1 C6 NO +QFY ring-2 C10 NO +QFY ring-2 C9 NO +QFY ring-2 N1 NO +QFY ring-2 N2 NO +QFY ring-2 C8 NO +QFY ring-3 C15 YES +QFY ring-3 C12 YES +QFY ring-3 C14 YES +QFY ring-3 N4 YES +QFY ring-3 C16 YES +QFY ring-3 C13 YES +QFY ring-4 N5 YES +QFY ring-4 C18 YES +QFY ring-4 C22 YES +QFY ring-4 C21 YES +QFY ring-4 C20 YES +QFY ring-4 C19 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QFY acedrg 311 'dictionary generator' +QFY 'acedrg_database' 12 'data source' +QFY rdkit 2019.09.1 'Chemoinformatics tool' +QFY servalcat 0.4.93 'optimization tool' +QFY metalCoord 0.1.63 'metal coordination analysis' diff --git a/q/QG1.cif b/q/QG1.cif new file mode 100644 index 000000000..f24b696eb --- /dev/null +++ b/q/QG1.cif @@ -0,0 +1,525 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +QG1 QG1 . NON-POLYMER 65 33 . + +data_comp_QG1 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +QG1 FE1 FE1 FE FE 0.00 24.930 24.633 -16.036 +QG1 C10 C10 C CH1 0 17.495 29.207 -9.661 +QG1 C15 C15 C CR16 0 28.551 24.866 -13.617 +QG1 C17 C17 C CH2 0 24.403 27.373 -15.901 +QG1 C11 C11 C CH2 0 24.591 26.363 -13.651 +QG1 C12 C12 C CR6 0 26.010 25.852 -13.593 +QG1 C14 C14 C CR16 0 28.130 25.597 -12.532 +QG1 O2 O2 O O 0 14.326 29.636 -8.159 +QG1 C9 C9 C CR5 0 15.531 29.527 -8.430 +QG1 N1 N1 N NH1 0 16.553 29.683 -7.570 +QG1 N2 N2 N NH1 0 16.047 29.239 -9.639 +QG1 C8 C8 C CH1 0 17.848 29.444 -8.169 +QG1 C7 C7 C CH2 0 18.547 28.206 -7.607 +QG1 S1 S1 S S2 0 18.018 26.828 -8.616 +QG1 C6 C6 C CH1 0 18.156 27.855 -10.112 +QG1 C5 C5 C CH2 0 17.606 27.153 -11.359 +QG1 C4 C4 C CH2 0 18.436 25.993 -11.926 +QG1 C3 C3 C CH2 0 17.813 25.301 -13.149 +QG1 C2 C2 C CH2 0 18.537 24.064 -13.680 +QG1 C1 C1 C C 0 19.684 24.389 -14.615 +QG1 C24 C24 C CH2 0 22.170 24.479 -14.915 +QG1 O1 O1 O O 0 19.455 24.735 -15.784 +QG1 N6 N6 N NH1 0 20.939 24.272 -14.141 +QG1 C23 C23 C CH2 0 22.548 25.955 -15.008 +QG1 N3 N3 N N30 1 24.005 26.245 -15.013 +QG1 N4 N4 N NRD6 1 26.413 25.133 -14.650 +QG1 C16 C16 C CR16 0 27.669 24.662 -14.649 +QG1 C13 C13 C CR16 0 26.842 26.099 -12.513 +QG1 N5 N5 N NRD6 0 22.870 28.387 -17.478 +QG1 C18 C18 C CR6 0 23.444 28.485 -16.268 +QG1 C22 C22 C CR16 0 22.013 29.349 -17.848 +QG1 C21 C21 C CR16 0 21.699 30.425 -17.059 +QG1 C20 C20 C CR16 0 22.291 30.525 -15.823 +QG1 C19 C19 C CR16 0 23.179 29.546 -15.417 +QG1 H1 H1 H H 0 17.834 29.951 -10.214 +QG1 H2 H2 H H 0 29.424 24.513 -13.654 +QG1 H3 H3 H H 0 25.227 27.797 -15.543 +QG1 H4 H4 H H 0 24.739 26.979 -16.747 +QG1 H5 H5 H H 0 24.048 25.848 -12.997 +QG1 H6 H6 H H 0 24.570 27.309 -13.348 +QG1 H7 H7 H H 0 28.715 25.755 -11.807 +QG1 H8 H8 H H 0 16.429 29.904 -6.745 +QG1 H9 H9 H H 0 15.540 29.105 -10.325 +QG1 H10 H10 H H 0 18.421 30.242 -8.068 +QG1 H11 H11 H H 0 19.530 28.313 -7.654 +QG1 H12 H12 H H 0 18.290 28.062 -6.662 +QG1 H13 H13 H H 0 19.128 28.033 -10.270 +QG1 H14 H14 H H 0 16.711 26.814 -11.144 +QG1 H15 H15 H H 0 17.499 27.825 -12.066 +QG1 H16 H16 H H 0 19.323 26.329 -12.179 +QG1 H17 H17 H H 0 18.568 25.321 -11.222 +QG1 H18 H18 H H 0 16.893 25.042 -12.919 +QG1 H19 H19 H H 0 17.751 25.962 -13.874 +QG1 H20 H20 H H 0 18.872 23.535 -12.924 +QG1 H21 H21 H H 0 17.890 23.508 -14.164 +QG1 H22 H22 H H 0 22.899 23.980 -14.494 +QG1 H23 H23 H H 0 22.046 24.120 -15.818 +QG1 H24 H24 H H 0 21.053 24.061 -13.299 +QG1 H25 H25 H H 0 22.144 26.298 -15.831 +QG1 H26 H26 H H 0 22.128 26.435 -14.260 +QG1 H27 H27 H H 0 27.954 24.159 -15.394 +QG1 H28 H28 H H 0 26.537 26.597 -11.788 +QG1 H29 H29 H H 0 21.608 29.279 -18.697 +QG1 H30 H30 H H 0 21.091 31.081 -17.359 +QG1 H31 H31 H H 0 22.094 31.255 -15.257 +QG1 H32 H32 H H 0 23.589 29.594 -14.583 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QG1 C10 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +QG1 C15 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +QG1 C17 C(C[6a]C[6a]N[6a])(NCC)(H)2 +QG1 C11 C(C[6a]C[6a]N[6a])(NCC)(H)2 +QG1 C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|C<3>,2|H<1>} +QG1 C14 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +QG1 O2 O(C[5]N[5]2) +QG1 C9 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +QG1 N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +QG1 N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +QG1 C8 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +QG1 C7 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +QG1 S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +QG1 C6 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +QG1 C5 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +QG1 C4 C(CC[5]HH)(CCHH)(H)2 +QG1 C3 C(CCHH)2(H)2 +QG1 C2 C(CCHH)(CNO)(H)2 +QG1 C1 C(CCHH)(NCH)(O) +QG1 C24 C(CHHN)(NCH)(H)2 +QG1 O1 O(CCN) +QG1 N6 N(CCHH)(CCO)(H) +QG1 C23 C(CHHN)(NCC)(H)2 +QG1 N3 N(CC[6a]HH)2(CCHH) +QG1 N4 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +QG1 C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +QG1 C13 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +QG1 N5 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +QG1 C18 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|C<3>,2|H<1>} +QG1 C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +QG1 C21 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +QG1 C20 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +QG1 C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +QG1 H1 H(C[5,5]C[5,5]C[5]N[5]) +QG1 H2 H(C[6a]C[6a]2) +QG1 H3 H(CC[6a]HN) +QG1 H4 H(CC[6a]HN) +QG1 H5 H(CC[6a]HN) +QG1 H6 H(CC[6a]HN) +QG1 H7 H(C[6a]C[6a]2) +QG1 H8 H(N[5]C[5,5]C[5]) +QG1 H9 H(N[5]C[5,5]C[5]) +QG1 H10 H(C[5,5]C[5,5]C[5]N[5]) +QG1 H11 H(C[5]C[5,5]S[5]H) +QG1 H12 H(C[5]C[5,5]S[5]H) +QG1 H13 H(C[5]C[5,5]S[5]C) +QG1 H14 H(CC[5]CH) +QG1 H15 H(CC[5]CH) +QG1 H16 H(CCCH) +QG1 H17 H(CCCH) +QG1 H18 H(CCCH) +QG1 H19 H(CCCH) +QG1 H20 H(CCCH) +QG1 H21 H(CCCH) +QG1 H22 H(CCHN) +QG1 H23 H(CCHN) +QG1 H24 H(NCC) +QG1 H25 H(CCHN) +QG1 H26 H(CCHN) +QG1 H27 H(C[6a]C[6a]N[6a]) +QG1 H28 H(C[6a]C[6a]2) +QG1 H29 H(C[6a]C[6a]N[6a]) +QG1 H30 H(C[6a]C[6a]2) +QG1 H31 H(C[6a]C[6a]2) +QG1 H32 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +QG1 FE1 N3 SINGLE n 2.1 0.04 2.1 0.04 +QG1 FE1 N4 SINGLE n 2.1 0.04 2.1 0.04 +QG1 C22 C21 SINGLE y 1.373 0.0197 1.373 0.0197 +QG1 N5 C22 DOUBLE y 1.342 0.0111 1.342 0.0111 +QG1 C21 C20 DOUBLE y 1.373 0.0137 1.373 0.0137 +QG1 N5 C18 SINGLE y 1.342 0.0100 1.342 0.0100 +QG1 C20 C19 SINGLE y 1.381 0.0133 1.381 0.0133 +QG1 C18 C19 DOUBLE y 1.385 0.0104 1.385 0.0104 +QG1 C17 C18 SINGLE n 1.508 0.0100 1.508 0.0100 +QG1 C17 N3 SINGLE n 1.469 0.0100 1.469 0.0100 +QG1 C23 N3 SINGLE n 1.467 0.0100 1.467 0.0100 +QG1 C11 N3 SINGLE n 1.469 0.0100 1.469 0.0100 +QG1 C1 O1 DOUBLE n 1.234 0.0183 1.234 0.0183 +QG1 C24 C23 SINGLE n 1.519 0.0138 1.519 0.0138 +QG1 C24 N6 SINGLE n 1.457 0.0174 1.457 0.0174 +QG1 N4 C16 SINGLE y 1.342 0.0111 1.342 0.0111 +QG1 C15 C16 DOUBLE y 1.373 0.0197 1.373 0.0197 +QG1 C12 N4 DOUBLE y 1.342 0.0100 1.342 0.0100 +QG1 C1 N6 SINGLE n 1.338 0.0100 1.338 0.0100 +QG1 C2 C1 SINGLE n 1.510 0.0100 1.510 0.0100 +QG1 C11 C12 SINGLE n 1.508 0.0100 1.508 0.0100 +QG1 C3 C2 SINGLE n 1.517 0.0200 1.517 0.0200 +QG1 C12 C13 SINGLE y 1.385 0.0104 1.385 0.0104 +QG1 C15 C14 SINGLE y 1.373 0.0137 1.373 0.0137 +QG1 C4 C3 SINGLE n 1.521 0.0200 1.521 0.0200 +QG1 C14 C13 DOUBLE y 1.381 0.0133 1.381 0.0133 +QG1 C5 C4 SINGLE n 1.530 0.0100 1.530 0.0100 +QG1 C6 C5 SINGLE n 1.519 0.0178 1.519 0.0178 +QG1 C10 C6 SINGLE n 1.556 0.0200 1.556 0.0200 +QG1 S1 C6 SINGLE n 1.818 0.0148 1.818 0.0148 +QG1 C10 N2 SINGLE n 1.446 0.0100 1.446 0.0100 +QG1 C10 C8 SINGLE n 1.547 0.0194 1.547 0.0194 +QG1 C9 N2 SINGLE n 1.346 0.0100 1.346 0.0100 +QG1 C7 S1 SINGLE n 1.787 0.0200 1.787 0.0200 +QG1 O2 C9 DOUBLE n 1.240 0.0100 1.240 0.0100 +QG1 C9 N1 SINGLE n 1.346 0.0100 1.346 0.0100 +QG1 C8 C7 SINGLE n 1.529 0.0100 1.529 0.0100 +QG1 N1 C8 SINGLE n 1.447 0.0100 1.447 0.0100 +QG1 C10 H1 SINGLE n 1.092 0.0100 0.987 0.0184 +QG1 C15 H2 SINGLE n 1.085 0.0150 0.943 0.0187 +QG1 C17 H3 SINGLE n 1.092 0.0100 0.991 0.0200 +QG1 C17 H4 SINGLE n 1.092 0.0100 0.991 0.0200 +QG1 C11 H5 SINGLE n 1.092 0.0100 0.991 0.0200 +QG1 C11 H6 SINGLE n 1.092 0.0100 0.991 0.0200 +QG1 C14 H7 SINGLE n 1.085 0.0150 0.944 0.0160 +QG1 N1 H8 SINGLE n 1.013 0.0120 0.863 0.0172 +QG1 N2 H9 SINGLE n 1.013 0.0120 0.863 0.0172 +QG1 C8 H10 SINGLE n 1.092 0.0100 0.987 0.0184 +QG1 C7 H11 SINGLE n 1.092 0.0100 0.990 0.0100 +QG1 C7 H12 SINGLE n 1.092 0.0100 0.990 0.0100 +QG1 C6 H13 SINGLE n 1.092 0.0100 1.000 0.0100 +QG1 C5 H14 SINGLE n 1.092 0.0100 0.980 0.0163 +QG1 C5 H15 SINGLE n 1.092 0.0100 0.980 0.0163 +QG1 C4 H16 SINGLE n 1.092 0.0100 0.982 0.0163 +QG1 C4 H17 SINGLE n 1.092 0.0100 0.982 0.0163 +QG1 C3 H18 SINGLE n 1.092 0.0100 0.982 0.0161 +QG1 C3 H19 SINGLE n 1.092 0.0100 0.982 0.0161 +QG1 C2 H20 SINGLE n 1.092 0.0100 0.981 0.0172 +QG1 C2 H21 SINGLE n 1.092 0.0100 0.981 0.0172 +QG1 C24 H22 SINGLE n 1.092 0.0100 0.979 0.0175 +QG1 C24 H23 SINGLE n 1.092 0.0100 0.979 0.0175 +QG1 N6 H24 SINGLE n 1.013 0.0120 0.874 0.0200 +QG1 C23 H25 SINGLE n 1.092 0.0100 0.981 0.0155 +QG1 C23 H26 SINGLE n 1.092 0.0100 0.981 0.0155 +QG1 C16 H27 SINGLE n 1.085 0.0150 0.943 0.0157 +QG1 C13 H28 SINGLE n 1.085 0.0150 0.931 0.0200 +QG1 C22 H29 SINGLE n 1.085 0.0150 0.943 0.0157 +QG1 C21 H30 SINGLE n 1.085 0.0150 0.943 0.0187 +QG1 C20 H31 SINGLE n 1.085 0.0150 0.944 0.0160 +QG1 C19 H32 SINGLE n 1.085 0.0150 0.931 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +QG1 FE1 N3 C17 109.47 5.0 +QG1 FE1 N3 C23 109.47 5.0 +QG1 FE1 N3 C11 109.47 5.0 +QG1 FE1 N4 C16 120.9970 5.0 +QG1 FE1 N4 C12 120.9970 5.0 +QG1 C6 C10 N2 114.000 3.00 +QG1 C6 C10 C8 108.461 1.50 +QG1 C6 C10 H1 110.742 1.50 +QG1 N2 C10 C8 102.833 1.50 +QG1 N2 C10 H1 110.185 1.50 +QG1 C8 C10 H1 110.728 1.50 +QG1 C16 C15 C14 118.363 1.50 +QG1 C16 C15 H2 120.751 1.50 +QG1 C14 C15 H2 120.886 1.50 +QG1 C18 C17 N3 112.308 3.00 +QG1 C18 C17 H3 108.979 1.50 +QG1 C18 C17 H4 108.979 1.50 +QG1 N3 C17 H3 109.248 1.50 +QG1 N3 C17 H4 109.248 1.50 +QG1 H3 C17 H4 107.825 3.00 +QG1 N3 C11 C12 112.308 3.00 +QG1 N3 C11 H5 109.248 1.50 +QG1 N3 C11 H6 109.248 1.50 +QG1 C12 C11 H5 108.979 1.50 +QG1 C12 C11 H6 108.979 1.50 +QG1 H5 C11 H6 107.825 3.00 +QG1 N4 C12 C11 116.424 1.74 +QG1 N4 C12 C13 122.141 1.50 +QG1 C11 C12 C13 121.435 1.76 +QG1 C15 C14 C13 118.981 1.50 +QG1 C15 C14 H7 120.525 1.50 +QG1 C13 C14 H7 120.494 1.50 +QG1 N2 C9 O2 125.896 1.55 +QG1 N2 C9 N1 108.208 1.50 +QG1 O2 C9 N1 125.896 1.55 +QG1 C9 N1 C8 113.758 1.58 +QG1 C9 N1 H8 121.984 3.00 +QG1 C8 N1 H8 124.258 3.00 +QG1 C10 N2 C9 113.758 1.58 +QG1 C10 N2 H9 124.258 3.00 +QG1 C9 N2 H9 121.984 3.00 +QG1 C10 C8 C7 108.476 3.00 +QG1 C10 C8 N1 102.833 1.50 +QG1 C10 C8 H10 110.728 1.50 +QG1 C7 C8 N1 114.000 3.00 +QG1 C7 C8 H10 110.608 1.50 +QG1 N1 C8 H10 110.185 1.50 +QG1 S1 C7 C8 106.405 3.00 +QG1 S1 C7 H11 110.460 1.50 +QG1 S1 C7 H12 110.460 1.50 +QG1 C8 C7 H11 110.391 1.50 +QG1 C8 C7 H12 110.391 1.50 +QG1 H11 C7 H12 108.555 1.50 +QG1 C6 S1 C7 89.912 3.00 +QG1 C5 C6 C10 115.638 3.00 +QG1 C5 C6 S1 112.468 3.00 +QG1 C5 C6 H13 107.958 1.50 +QG1 C10 C6 S1 104.439 3.00 +QG1 C10 C6 H13 108.008 1.50 +QG1 S1 C6 H13 107.905 1.50 +QG1 C4 C5 C6 114.367 3.00 +QG1 C4 C5 H14 108.645 1.50 +QG1 C4 C5 H15 108.645 1.50 +QG1 C6 C5 H14 108.636 1.50 +QG1 C6 C5 H15 108.636 1.50 +QG1 H14 C5 H15 107.591 1.50 +QG1 C3 C4 C5 112.579 3.00 +QG1 C3 C4 H16 108.661 1.50 +QG1 C3 C4 H17 108.661 1.50 +QG1 C5 C4 H16 109.093 1.50 +QG1 C5 C4 H17 109.093 1.50 +QG1 H16 C4 H17 107.572 1.94 +QG1 C2 C3 C4 113.986 3.00 +QG1 C2 C3 H18 108.843 1.50 +QG1 C2 C3 H19 108.843 1.50 +QG1 C4 C3 H18 108.606 1.80 +QG1 C4 C3 H19 108.606 1.80 +QG1 H18 C3 H19 107.566 1.82 +QG1 C1 C2 C3 112.779 1.69 +QG1 C1 C2 H20 108.933 1.50 +QG1 C1 C2 H21 108.933 1.50 +QG1 C3 C2 H20 108.951 1.50 +QG1 C3 C2 H21 108.951 1.50 +QG1 H20 C2 H21 107.827 1.56 +QG1 O1 C1 N6 121.672 1.50 +QG1 O1 C1 C2 121.605 1.50 +QG1 N6 C1 C2 116.724 2.00 +QG1 C23 C24 N6 110.875 3.00 +QG1 C23 C24 H22 109.465 1.50 +QG1 C23 C24 H23 109.465 1.50 +QG1 N6 C24 H22 109.159 1.50 +QG1 N6 C24 H23 109.159 1.50 +QG1 H22 C24 H23 107.969 1.50 +QG1 C24 N6 C1 123.124 2.41 +QG1 C24 N6 H24 118.948 2.54 +QG1 C1 N6 H24 117.928 3.00 +QG1 N3 C23 C24 112.498 3.00 +QG1 N3 C23 H25 108.890 1.50 +QG1 N3 C23 H26 108.890 1.50 +QG1 C24 C23 H25 108.988 1.50 +QG1 C24 C23 H26 108.988 1.50 +QG1 H25 C23 H26 107.919 1.50 +QG1 C17 N3 C23 111.430 1.50 +QG1 C17 N3 C11 110.801 1.56 +QG1 C23 N3 C11 111.430 1.50 +QG1 C16 N4 C12 118.006 1.50 +QG1 N4 C16 C15 123.561 1.50 +QG1 N4 C16 H27 117.950 1.50 +QG1 C15 C16 H27 118.489 1.50 +QG1 C12 C13 C14 118.939 1.50 +QG1 C12 C13 H28 120.404 1.50 +QG1 C14 C13 H28 120.667 1.50 +QG1 C22 N5 C18 118.006 1.50 +QG1 N5 C18 C19 122.141 1.50 +QG1 N5 C18 C17 116.424 1.74 +QG1 C19 C18 C17 121.435 1.76 +QG1 C21 C22 N5 123.561 1.50 +QG1 C21 C22 H29 118.489 1.50 +QG1 N5 C22 H29 117.950 1.50 +QG1 C22 C21 C20 118.363 1.50 +QG1 C22 C21 H30 120.751 1.50 +QG1 C20 C21 H30 120.886 1.50 +QG1 C21 C20 C19 118.981 1.50 +QG1 C21 C20 H31 120.525 1.50 +QG1 C19 C20 H31 120.494 1.50 +QG1 C20 C19 C18 118.939 1.50 +QG1 C20 C19 H32 120.667 1.50 +QG1 C18 C19 H32 120.404 1.50 +QG1 N3 FE1 N4 78.45 3.13 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +QG1 sp3_sp3_1 C6 C10 C8 C7 180.000 10.0 3 +QG1 sp3_sp3_2 N2 C10 C6 C5 60.000 10.0 3 +QG1 sp2_sp3_1 C9 N2 C10 C6 120.000 20.0 6 +QG1 sp3_sp3_3 S1 C7 C8 C10 -60.000 10.0 3 +QG1 sp3_sp3_4 C8 C7 S1 C6 60.000 10.0 3 +QG1 sp3_sp3_5 C5 C6 S1 C7 180.000 10.0 3 +QG1 sp3_sp3_6 C4 C5 C6 C10 180.000 10.0 3 +QG1 sp3_sp3_7 C3 C4 C5 C6 180.000 10.0 3 +QG1 sp3_sp3_8 C2 C3 C4 C5 180.000 10.0 3 +QG1 sp3_sp3_9 C1 C2 C3 C4 180.000 10.0 3 +QG1 sp2_sp3_2 O1 C1 C2 C3 120.000 20.0 6 +QG1 sp2_sp2_1 O1 C1 N6 C24 0.000 5.0 2 +QG1 sp2_sp3_3 C1 N6 C24 C23 120.000 20.0 6 +QG1 sp3_sp3_10 N3 C23 C24 N6 180.000 10.0 3 +QG1 const_0 C14 C15 C16 N4 0.000 0.0 1 +QG1 const_1 C13 C14 C15 C16 0.000 0.0 1 +QG1 sp3_sp3_11 C24 C23 N3 C17 180.000 10.0 3 +QG1 const_2 C15 C16 N4 C12 0.000 0.0 1 +QG1 const_3 C17 C18 N5 C22 180.000 0.0 1 +QG1 const_4 C21 C22 N5 C18 0.000 0.0 1 +QG1 const_5 C17 C18 C19 C20 180.000 0.0 1 +QG1 const_6 C20 C21 C22 N5 0.000 0.0 1 +QG1 sp3_sp3_12 C18 C17 N3 C23 -60.000 10.0 3 +QG1 sp2_sp3_4 N5 C18 C17 N3 -90.000 20.0 6 +QG1 const_7 C19 C20 C21 C22 0.000 0.0 1 +QG1 const_8 C18 C19 C20 C21 0.000 0.0 1 +QG1 sp3_sp3_13 C12 C11 N3 C17 -60.000 10.0 3 +QG1 sp2_sp3_5 N4 C12 C11 N3 -90.000 20.0 6 +QG1 const_9 C11 C12 N4 C16 180.000 0.0 1 +QG1 const_10 C11 C12 C13 C14 180.000 0.0 1 +QG1 const_11 C12 C13 C14 C15 0.000 0.0 1 +QG1 sp2_sp2_2 O2 C9 N1 C8 180.000 5.0 1 +QG1 sp2_sp2_3 O2 C9 N2 C10 180.000 5.0 1 +QG1 sp2_sp3_6 C9 N1 C8 C10 0.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +QG1 chir_1 C10 N2 C6 C8 positive +QG1 chir_2 C8 N1 C7 C10 negative +QG1 chir_3 C6 S1 C10 C5 positive +QG1 chir_4 N3 C11 C17 C23 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +QG1 plan-8 FE1 0.060 +QG1 plan-8 N4 0.060 +QG1 plan-8 C16 0.060 +QG1 plan-8 C12 0.060 +QG1 plan-1 C11 0.020 +QG1 plan-1 C12 0.020 +QG1 plan-1 C13 0.020 +QG1 plan-1 C14 0.020 +QG1 plan-1 C15 0.020 +QG1 plan-1 C16 0.020 +QG1 plan-1 H2 0.020 +QG1 plan-1 H27 0.020 +QG1 plan-1 H28 0.020 +QG1 plan-1 H7 0.020 +QG1 plan-1 N4 0.020 +QG1 plan-2 C17 0.020 +QG1 plan-2 C18 0.020 +QG1 plan-2 C19 0.020 +QG1 plan-2 C20 0.020 +QG1 plan-2 C21 0.020 +QG1 plan-2 C22 0.020 +QG1 plan-2 H29 0.020 +QG1 plan-2 H30 0.020 +QG1 plan-2 H31 0.020 +QG1 plan-2 H32 0.020 +QG1 plan-2 N5 0.020 +QG1 plan-3 C9 0.020 +QG1 plan-3 N1 0.020 +QG1 plan-3 N2 0.020 +QG1 plan-3 O2 0.020 +QG1 plan-4 C8 0.020 +QG1 plan-4 C9 0.020 +QG1 plan-4 H8 0.020 +QG1 plan-4 N1 0.020 +QG1 plan-5 C10 0.020 +QG1 plan-5 C9 0.020 +QG1 plan-5 H9 0.020 +QG1 plan-5 N2 0.020 +QG1 plan-6 C1 0.020 +QG1 plan-6 C2 0.020 +QG1 plan-6 N6 0.020 +QG1 plan-6 O1 0.020 +QG1 plan-7 C1 0.020 +QG1 plan-7 C24 0.020 +QG1 plan-7 H24 0.020 +QG1 plan-7 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +QG1 ring-1 C10 NO +QG1 ring-1 C8 NO +QG1 ring-1 C7 NO +QG1 ring-1 S1 NO +QG1 ring-1 C6 NO +QG1 ring-2 C10 NO +QG1 ring-2 C9 NO +QG1 ring-2 N1 NO +QG1 ring-2 N2 NO +QG1 ring-2 C8 NO +QG1 ring-3 C15 YES +QG1 ring-3 C12 YES +QG1 ring-3 C14 YES +QG1 ring-3 N4 YES +QG1 ring-3 C16 YES +QG1 ring-3 C13 YES +QG1 ring-4 N5 YES +QG1 ring-4 C18 YES +QG1 ring-4 C22 YES +QG1 ring-4 C21 YES +QG1 ring-4 C20 YES +QG1 ring-4 C19 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QG1 acedrg 311 'dictionary generator' +QG1 'acedrg_database' 12 'data source' +QG1 rdkit 2019.09.1 'Chemoinformatics tool' +QG1 servalcat 0.4.93 'optimization tool' +QG1 metalCoord 0.1.63 'metal coordination analysis' diff --git a/q/QG4.cif b/q/QG4.cif new file mode 100644 index 000000000..6940ca3b6 --- /dev/null +++ b/q/QG4.cif @@ -0,0 +1,552 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +QG4 QG4 . NON-POLYMER 69 36 . + +data_comp_QG4 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +QG4 FE1 FE1 FE FE 1.00 25.094 25.529 -16.184 +QG4 O2 O2 O O 0 14.346 29.781 -8.246 +QG4 C9 C9 C CR5 0 15.553 29.634 -8.490 +QG4 N1 N1 N NH1 0 16.558 29.743 -7.602 +QG4 N2 N2 N NH1 0 16.088 29.346 -9.690 +QG4 C10 C10 C CH1 0 17.534 29.256 -9.677 +QG4 C8 C8 C CH1 0 17.860 29.478 -8.175 +QG4 C7 C7 C CH2 0 18.520 28.223 -7.605 +QG4 S1 S1 S S2 0 17.966 26.859 -8.619 +QG4 C6 C6 C CH1 0 18.152 27.878 -10.114 +QG4 C5 C5 C CH2 0 17.590 27.185 -11.360 +QG4 C4 C4 C CH2 0 18.405 26.019 -11.936 +QG4 C3 C3 C CH2 0 17.763 25.329 -13.151 +QG4 C2 C2 C CH2 0 18.486 24.100 -13.716 +QG4 C1 C1 C C 0 19.586 24.434 -14.704 +QG4 C24 C24 C CH2 0 22.055 24.460 -15.145 +QG4 O1 O1 O O 0 19.322 25.048 -15.752 +QG4 N6 N6 N NH1 0 20.847 24.070 -14.399 +QG4 C23 C23 C CH2 0 22.503 25.868 -14.738 +QG4 N3 N3 N N30 1 23.939 26.211 -14.576 +QG4 C11 C11 C CH2 0 24.596 25.518 -13.436 +QG4 C17 C17 C CH2 0 24.152 27.682 -14.519 +QG4 N4 N4 N NRD6 1 26.515 25.315 -14.880 +QG4 C16 C16 C CR16 0 27.833 25.167 -15.089 +QG4 C15 C15 C CR16 0 28.753 25.061 -14.073 +QG4 C14 C14 C CR16 0 28.303 25.104 -12.775 +QG4 C13 C13 C CR16 0 26.951 25.253 -12.535 +QG4 C12 C12 C CR6 0 26.086 25.360 -13.612 +QG4 N5 N5 N NRD6 1 25.745 27.379 -16.321 +QG4 C18 C18 C CR6 0 25.205 28.236 -15.445 +QG4 C22 C22 C CR16 0 26.680 27.851 -17.162 +QG4 C21 C21 C CR16 0 27.107 29.157 -17.163 +QG4 C20 C20 C CR16 0 26.547 30.030 -16.262 +QG4 C19 C19 C CR16 0 25.580 29.568 -15.390 +QG4 N7 N7 N NSP -1 23.901 26.044 -17.625 +QG4 N8 N8 N NSP 1 23.171 26.347 -18.434 +QG4 N9 N9 N NH1 0 22.327 26.648 -19.302 +QG4 H1 H1 H H 0 16.422 29.951 -6.776 +QG4 H2 H2 H H 0 15.595 29.243 -10.391 +QG4 H3 H3 H H 0 17.916 29.986 -10.220 +QG4 H4 H4 H H 0 18.448 30.262 -8.059 +QG4 H5 H5 H H 0 19.506 28.304 -7.641 +QG4 H6 H6 H H 0 18.249 28.087 -6.663 +QG4 H7 H7 H H 0 19.131 28.023 -10.264 +QG4 H8 H8 H H 0 16.693 26.854 -11.142 +QG4 H9 H9 H H 0 17.485 27.859 -12.065 +QG4 H10 H10 H H 0 19.292 26.349 -12.200 +QG4 H11 H11 H H 0 18.541 25.346 -11.233 +QG4 H12 H12 H H 0 16.851 25.059 -12.901 +QG4 H13 H13 H H 0 17.675 25.996 -13.867 +QG4 H14 H14 H H 0 18.861 23.579 -12.973 +QG4 H15 H15 H H 0 17.826 23.531 -14.167 +QG4 H16 H16 H H 0 22.766 23.812 -14.968 +QG4 H17 H17 H H 0 21.865 24.441 -16.105 +QG4 H18 H18 H H 0 20.981 23.549 -13.708 +QG4 H19 H19 H H 0 22.048 26.089 -13.894 +QG4 H20 H20 H H 0 22.128 26.470 -15.417 +QG4 H21 H21 H H 0 24.209 24.616 -13.309 +QG4 H22 H22 H H 0 24.413 26.000 -12.585 +QG4 H23 H23 H H 0 23.302 28.161 -14.704 +QG4 H24 H24 H H 0 24.375 27.962 -13.593 +QG4 H25 H25 H H 0 28.140 25.139 -15.980 +QG4 H26 H26 H H 0 29.671 24.960 -14.263 +QG4 H27 H27 H H 0 28.911 25.033 -12.056 +QG4 H28 H28 H H 0 26.624 25.285 -11.664 +QG4 H29 H29 H H 0 27.065 27.250 -17.778 +QG4 H30 H30 H H 0 27.768 29.447 -17.769 +QG4 H31 H31 H H 0 26.818 30.934 -16.240 +QG4 H32 H32 H H 0 25.187 30.142 -14.771 +QG4 H33 H33 H H 0 21.485 26.616 -18.898 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QG4 O2 O(C[5]N[5]2) +QG4 C9 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +QG4 N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +QG4 N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +QG4 C10 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +QG4 C8 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +QG4 C7 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +QG4 S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +QG4 C6 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +QG4 C5 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +QG4 C4 C(CC[5]HH)(CCHH)(H)2 +QG4 C3 C(CCHH)2(H)2 +QG4 C2 C(CCHH)(CNO)(H)2 +QG4 C1 C(CCHH)(NCH)(O) +QG4 C24 C(CHHN)(NCH)(H)2 +QG4 O1 O(CCN) +QG4 N6 N(CCHH)(CCO)(H) +QG4 C23 C(CHHN)(NCC)(H)2 +QG4 N3 N(CC[6a]HH)2(CCHH) +QG4 C11 C(C[6a]C[6a]N[6a])(NCC)(H)2 +QG4 C17 C(C[6a]C[6a]N[6a])(NCC)(H)2 +QG4 N4 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +QG4 C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +QG4 C15 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +QG4 C14 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +QG4 C13 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +QG4 C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|C<3>,2|H<1>} +QG4 N5 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +QG4 C18 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|C<3>,2|H<1>} +QG4 C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +QG4 C21 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +QG4 C20 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +QG4 C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +QG4 N7 N(NN) +QG4 N8 N(NH)(N) +QG4 N9 N(NN)(H) +QG4 H1 H(N[5]C[5,5]C[5]) +QG4 H2 H(N[5]C[5,5]C[5]) +QG4 H3 H(C[5,5]C[5,5]C[5]N[5]) +QG4 H4 H(C[5,5]C[5,5]C[5]N[5]) +QG4 H5 H(C[5]C[5,5]S[5]H) +QG4 H6 H(C[5]C[5,5]S[5]H) +QG4 H7 H(C[5]C[5,5]S[5]C) +QG4 H8 H(CC[5]CH) +QG4 H9 H(CC[5]CH) +QG4 H10 H(CCCH) +QG4 H11 H(CCCH) +QG4 H12 H(CCCH) +QG4 H13 H(CCCH) +QG4 H14 H(CCCH) +QG4 H15 H(CCCH) +QG4 H16 H(CCHN) +QG4 H17 H(CCHN) +QG4 H18 H(NCC) +QG4 H19 H(CCHN) +QG4 H20 H(CCHN) +QG4 H21 H(CC[6a]HN) +QG4 H22 H(CC[6a]HN) +QG4 H23 H(CC[6a]HN) +QG4 H24 H(CC[6a]HN) +QG4 H25 H(C[6a]C[6a]N[6a]) +QG4 H26 H(C[6a]C[6a]2) +QG4 H27 H(C[6a]C[6a]2) +QG4 H28 H(C[6a]C[6a]2) +QG4 H29 H(C[6a]C[6a]N[6a]) +QG4 H30 H(C[6a]C[6a]2) +QG4 H31 H(C[6a]C[6a]2) +QG4 H32 H(C[6a]C[6a]2) +QG4 H33 H(NN) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +QG4 N7 FE1 SINGLE n 1.94 0.01 1.94 0.01 +QG4 FE1 N5 SINGLE n 1.99 0.05 1.99 0.05 +QG4 FE1 N3 SINGLE n 1.99 0.05 1.99 0.05 +QG4 FE1 N4 SINGLE n 1.94 0.01 1.94 0.01 +QG4 N8 N9 DOUBLE n 1.247 0.0200 1.247 0.0200 +QG4 N7 N8 DOUBLE n 1.130 0.0197 1.130 0.0197 +QG4 C22 C21 SINGLE y 1.373 0.0197 1.373 0.0197 +QG4 N5 C22 DOUBLE y 1.342 0.0111 1.342 0.0111 +QG4 C21 C20 DOUBLE y 1.373 0.0137 1.373 0.0137 +QG4 N5 C18 SINGLE y 1.342 0.0100 1.342 0.0100 +QG4 C20 C19 SINGLE y 1.381 0.0133 1.381 0.0133 +QG4 C18 C19 DOUBLE y 1.385 0.0104 1.385 0.0104 +QG4 C17 C18 SINGLE n 1.508 0.0100 1.508 0.0100 +QG4 C24 C23 SINGLE n 1.519 0.0138 1.519 0.0138 +QG4 C24 N6 SINGLE n 1.457 0.0174 1.457 0.0174 +QG4 C1 O1 DOUBLE n 1.234 0.0183 1.234 0.0183 +QG4 N4 C16 DOUBLE y 1.342 0.0111 1.342 0.0111 +QG4 N4 C12 SINGLE y 1.342 0.0100 1.342 0.0100 +QG4 N3 C17 SINGLE n 1.469 0.0100 1.469 0.0100 +QG4 C16 C15 SINGLE y 1.373 0.0197 1.373 0.0197 +QG4 C23 N3 SINGLE n 1.467 0.0100 1.467 0.0100 +QG4 N3 C11 SINGLE n 1.469 0.0100 1.469 0.0100 +QG4 C1 N6 SINGLE n 1.338 0.0100 1.338 0.0100 +QG4 C2 C1 SINGLE n 1.510 0.0100 1.510 0.0100 +QG4 C11 C12 SINGLE n 1.508 0.0100 1.508 0.0100 +QG4 C3 C2 SINGLE n 1.517 0.0200 1.517 0.0200 +QG4 C13 C12 DOUBLE y 1.385 0.0104 1.385 0.0104 +QG4 C15 C14 DOUBLE y 1.373 0.0137 1.373 0.0137 +QG4 C4 C3 SINGLE n 1.521 0.0200 1.521 0.0200 +QG4 C14 C13 SINGLE y 1.381 0.0133 1.381 0.0133 +QG4 C5 C4 SINGLE n 1.530 0.0100 1.530 0.0100 +QG4 C6 C5 SINGLE n 1.519 0.0178 1.519 0.0178 +QG4 C10 C6 SINGLE n 1.556 0.0200 1.556 0.0200 +QG4 S1 C6 SINGLE n 1.818 0.0148 1.818 0.0148 +QG4 N2 C10 SINGLE n 1.446 0.0100 1.446 0.0100 +QG4 C9 N2 SINGLE n 1.346 0.0100 1.346 0.0100 +QG4 C10 C8 SINGLE n 1.547 0.0194 1.547 0.0194 +QG4 C7 S1 SINGLE n 1.787 0.0200 1.787 0.0200 +QG4 O2 C9 DOUBLE n 1.240 0.0100 1.240 0.0100 +QG4 C9 N1 SINGLE n 1.346 0.0100 1.346 0.0100 +QG4 C8 C7 SINGLE n 1.529 0.0100 1.529 0.0100 +QG4 N1 C8 SINGLE n 1.447 0.0100 1.447 0.0100 +QG4 N1 H1 SINGLE n 1.013 0.0120 0.863 0.0172 +QG4 N2 H2 SINGLE n 1.013 0.0120 0.863 0.0172 +QG4 C10 H3 SINGLE n 1.092 0.0100 0.987 0.0184 +QG4 C8 H4 SINGLE n 1.092 0.0100 0.987 0.0184 +QG4 C7 H5 SINGLE n 1.092 0.0100 0.990 0.0100 +QG4 C7 H6 SINGLE n 1.092 0.0100 0.990 0.0100 +QG4 C6 H7 SINGLE n 1.092 0.0100 1.000 0.0100 +QG4 C5 H8 SINGLE n 1.092 0.0100 0.980 0.0163 +QG4 C5 H9 SINGLE n 1.092 0.0100 0.980 0.0163 +QG4 C4 H10 SINGLE n 1.092 0.0100 0.982 0.0163 +QG4 C4 H11 SINGLE n 1.092 0.0100 0.982 0.0163 +QG4 C3 H12 SINGLE n 1.092 0.0100 0.982 0.0161 +QG4 C3 H13 SINGLE n 1.092 0.0100 0.982 0.0161 +QG4 C2 H14 SINGLE n 1.092 0.0100 0.981 0.0172 +QG4 C2 H15 SINGLE n 1.092 0.0100 0.981 0.0172 +QG4 C24 H16 SINGLE n 1.092 0.0100 0.979 0.0175 +QG4 C24 H17 SINGLE n 1.092 0.0100 0.979 0.0175 +QG4 N6 H18 SINGLE n 1.013 0.0120 0.874 0.0200 +QG4 C23 H19 SINGLE n 1.092 0.0100 0.981 0.0155 +QG4 C23 H20 SINGLE n 1.092 0.0100 0.981 0.0155 +QG4 C11 H21 SINGLE n 1.092 0.0100 0.991 0.0200 +QG4 C11 H22 SINGLE n 1.092 0.0100 0.991 0.0200 +QG4 C17 H23 SINGLE n 1.092 0.0100 0.991 0.0200 +QG4 C17 H24 SINGLE n 1.092 0.0100 0.991 0.0200 +QG4 C16 H25 SINGLE n 1.085 0.0150 0.943 0.0157 +QG4 C15 H26 SINGLE n 1.085 0.0150 0.943 0.0187 +QG4 C14 H27 SINGLE n 1.085 0.0150 0.944 0.0160 +QG4 C13 H28 SINGLE n 1.085 0.0150 0.931 0.0200 +QG4 C22 H29 SINGLE n 1.085 0.0150 0.943 0.0157 +QG4 C21 H30 SINGLE n 1.085 0.0150 0.943 0.0187 +QG4 C20 H31 SINGLE n 1.085 0.0150 0.944 0.0160 +QG4 C19 H32 SINGLE n 1.085 0.0150 0.931 0.0200 +QG4 N9 H33 SINGLE n 1.013 0.0120 0.934 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +QG4 FE1 N7 N8 180.00 5.0 +QG4 FE1 N5 C22 120.9970 5.0 +QG4 FE1 N5 C18 120.9970 5.0 +QG4 FE1 N3 C17 109.47 5.0 +QG4 FE1 N3 C23 109.47 5.0 +QG4 FE1 N3 C11 109.47 5.0 +QG4 FE1 N4 C16 120.9970 5.0 +QG4 FE1 N4 C12 120.9970 5.0 +QG4 N2 C9 O2 125.896 1.55 +QG4 N2 C9 N1 108.208 1.50 +QG4 O2 C9 N1 125.896 1.55 +QG4 C9 N1 C8 113.758 1.58 +QG4 C9 N1 H1 121.984 3.00 +QG4 C8 N1 H1 124.258 3.00 +QG4 C10 N2 C9 113.758 1.58 +QG4 C10 N2 H2 124.258 3.00 +QG4 C9 N2 H2 121.984 3.00 +QG4 C6 C10 N2 114.000 3.00 +QG4 C6 C10 C8 108.461 1.50 +QG4 C6 C10 H3 110.742 1.50 +QG4 N2 C10 C8 102.833 1.50 +QG4 N2 C10 H3 110.185 1.50 +QG4 C8 C10 H3 110.728 1.50 +QG4 C10 C8 C7 108.476 3.00 +QG4 C10 C8 N1 102.833 1.50 +QG4 C10 C8 H4 110.728 1.50 +QG4 C7 C8 N1 114.000 3.00 +QG4 C7 C8 H4 110.608 1.50 +QG4 N1 C8 H4 110.185 1.50 +QG4 S1 C7 C8 106.405 3.00 +QG4 S1 C7 H5 110.460 1.50 +QG4 S1 C7 H6 110.460 1.50 +QG4 C8 C7 H5 110.391 1.50 +QG4 C8 C7 H6 110.391 1.50 +QG4 H5 C7 H6 108.555 1.50 +QG4 C6 S1 C7 89.912 3.00 +QG4 C5 C6 C10 115.638 3.00 +QG4 C5 C6 S1 112.468 3.00 +QG4 C5 C6 H7 107.958 1.50 +QG4 C10 C6 S1 104.439 3.00 +QG4 C10 C6 H7 108.008 1.50 +QG4 S1 C6 H7 107.905 1.50 +QG4 C4 C5 C6 114.367 3.00 +QG4 C4 C5 H8 108.645 1.50 +QG4 C4 C5 H9 108.645 1.50 +QG4 C6 C5 H8 108.636 1.50 +QG4 C6 C5 H9 108.636 1.50 +QG4 H8 C5 H9 107.591 1.50 +QG4 C3 C4 C5 112.579 3.00 +QG4 C3 C4 H10 108.661 1.50 +QG4 C3 C4 H11 108.661 1.50 +QG4 C5 C4 H10 109.093 1.50 +QG4 C5 C4 H11 109.093 1.50 +QG4 H10 C4 H11 107.572 1.94 +QG4 C2 C3 C4 113.986 3.00 +QG4 C2 C3 H12 108.843 1.50 +QG4 C2 C3 H13 108.843 1.50 +QG4 C4 C3 H12 108.606 1.80 +QG4 C4 C3 H13 108.606 1.80 +QG4 H12 C3 H13 107.566 1.82 +QG4 C1 C2 C3 112.779 1.69 +QG4 C1 C2 H14 108.933 1.50 +QG4 C1 C2 H15 108.933 1.50 +QG4 C3 C2 H14 108.951 1.50 +QG4 C3 C2 H15 108.951 1.50 +QG4 H14 C2 H15 107.827 1.56 +QG4 O1 C1 N6 121.672 1.50 +QG4 O1 C1 C2 121.605 1.50 +QG4 N6 C1 C2 116.724 2.00 +QG4 C23 C24 N6 110.875 3.00 +QG4 C23 C24 H16 109.465 1.50 +QG4 C23 C24 H17 109.465 1.50 +QG4 N6 C24 H16 109.159 1.50 +QG4 N6 C24 H17 109.159 1.50 +QG4 H16 C24 H17 107.969 1.50 +QG4 C24 N6 C1 123.124 2.41 +QG4 C24 N6 H18 118.948 2.54 +QG4 C1 N6 H18 117.928 3.00 +QG4 C24 C23 N3 112.498 3.00 +QG4 C24 C23 H19 108.988 1.50 +QG4 C24 C23 H20 108.988 1.50 +QG4 N3 C23 H19 108.890 1.50 +QG4 N3 C23 H20 108.890 1.50 +QG4 H19 C23 H20 107.919 1.50 +QG4 C17 N3 C23 111.430 1.50 +QG4 C17 N3 C11 110.801 1.56 +QG4 C23 N3 C11 111.430 1.50 +QG4 N3 C11 C12 112.308 3.00 +QG4 N3 C11 H21 109.248 1.50 +QG4 N3 C11 H22 109.248 1.50 +QG4 C12 C11 H21 108.979 1.50 +QG4 C12 C11 H22 108.979 1.50 +QG4 H21 C11 H22 107.825 3.00 +QG4 C18 C17 N3 112.308 3.00 +QG4 C18 C17 H23 108.979 1.50 +QG4 C18 C17 H24 108.979 1.50 +QG4 N3 C17 H23 109.248 1.50 +QG4 N3 C17 H24 109.248 1.50 +QG4 H23 C17 H24 107.825 3.00 +QG4 C16 N4 C12 118.006 1.50 +QG4 N4 C16 C15 123.561 1.50 +QG4 N4 C16 H25 117.950 1.50 +QG4 C15 C16 H25 118.489 1.50 +QG4 C16 C15 C14 118.363 1.50 +QG4 C16 C15 H26 120.751 1.50 +QG4 C14 C15 H26 120.886 1.50 +QG4 C15 C14 C13 118.981 1.50 +QG4 C15 C14 H27 120.525 1.50 +QG4 C13 C14 H27 120.494 1.50 +QG4 C12 C13 C14 118.939 1.50 +QG4 C12 C13 H28 120.404 1.50 +QG4 C14 C13 H28 120.667 1.50 +QG4 N4 C12 C11 116.424 1.74 +QG4 N4 C12 C13 122.141 1.50 +QG4 C11 C12 C13 121.435 1.76 +QG4 C22 N5 C18 118.006 1.50 +QG4 N5 C18 C19 122.141 1.50 +QG4 N5 C18 C17 116.424 1.74 +QG4 C19 C18 C17 121.435 1.76 +QG4 C21 C22 N5 123.561 1.50 +QG4 C21 C22 H29 118.489 1.50 +QG4 N5 C22 H29 117.950 1.50 +QG4 C22 C21 C20 118.363 1.50 +QG4 C22 C21 H30 120.751 1.50 +QG4 C20 C21 H30 120.886 1.50 +QG4 C21 C20 C19 118.981 1.50 +QG4 C21 C20 H31 120.525 1.50 +QG4 C19 C20 H31 120.494 1.50 +QG4 C20 C19 C18 118.939 1.50 +QG4 C20 C19 H32 120.667 1.50 +QG4 C18 C19 H32 120.404 1.50 +QG4 N9 N8 N7 180.000 3.00 +QG4 N8 N9 H33 107.515 3.00 +QG4 N7 FE1 N5 86.98 8.26 +QG4 N7 FE1 N3 86.98 8.26 +QG4 N7 FE1 N4 175.16 14.17 +QG4 N5 FE1 N3 85.19 5.89 +QG4 N5 FE1 N4 86.98 8.26 +QG4 N3 FE1 N4 86.98 8.26 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +QG4 sp3_sp3_1 C2 C3 C4 C5 180.000 10.0 3 +QG4 sp3_sp3_2 C1 C2 C3 C4 180.000 10.0 3 +QG4 sp2_sp3_1 O1 C1 C2 C3 120.000 20.0 6 +QG4 sp2_sp2_1 O1 C1 N6 C24 0.000 5.0 2 +QG4 sp2_sp3_2 C1 N6 C24 C23 120.000 20.0 6 +QG4 sp3_sp3_3 N3 C23 C24 N6 180.000 10.0 3 +QG4 sp3_sp3_4 C24 C23 N3 C17 -60.000 10.0 3 +QG4 sp3_sp3_5 C12 C11 N3 C17 180.000 10.0 3 +QG4 sp3_sp3_6 C18 C17 N3 C23 180.000 10.0 3 +QG4 sp2_sp3_3 N4 C12 C11 N3 -90.000 20.0 6 +QG4 sp2_sp2_2 O2 C9 N1 C8 180.000 5.0 1 +QG4 sp2_sp2_3 O2 C9 N2 C10 180.000 5.0 1 +QG4 sp2_sp3_4 N5 C18 C17 N3 -90.000 20.0 6 +QG4 const_0 C15 C16 N4 C12 0.000 0.0 1 +QG4 const_1 C11 C12 N4 C16 180.000 0.0 1 +QG4 const_2 C14 C15 C16 N4 0.000 0.0 1 +QG4 const_3 C13 C14 C15 C16 0.000 0.0 1 +QG4 const_4 C12 C13 C14 C15 0.000 0.0 1 +QG4 const_5 C11 C12 C13 C14 180.000 0.0 1 +QG4 const_6 C17 C18 N5 C22 180.000 0.0 1 +QG4 const_7 C21 C22 N5 C18 0.000 0.0 1 +QG4 const_8 C17 C18 C19 C20 180.000 0.0 1 +QG4 const_9 C20 C21 C22 N5 0.000 0.0 1 +QG4 sp2_sp3_5 C9 N1 C8 C10 0.000 20.0 6 +QG4 const_10 C19 C20 C21 C22 0.000 0.0 1 +QG4 const_11 C18 C19 C20 C21 0.000 0.0 1 +QG4 sp2_sp3_6 C9 N2 C10 C6 120.000 20.0 6 +QG4 sp3_sp3_7 C6 C10 C8 C7 60.000 10.0 3 +QG4 sp3_sp3_8 N2 C10 C6 C5 60.000 10.0 3 +QG4 sp3_sp3_9 S1 C7 C8 C10 -60.000 10.0 3 +QG4 sp3_sp3_10 C8 C7 S1 C6 60.000 10.0 3 +QG4 sp3_sp3_11 C5 C6 S1 C7 180.000 10.0 3 +QG4 sp3_sp3_12 C4 C5 C6 C10 180.000 10.0 3 +QG4 sp3_sp3_13 C3 C4 C5 C6 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +QG4 chir_1 C10 N2 C6 C8 positive +QG4 chir_2 C8 N1 C7 C10 negative +QG4 chir_3 C6 S1 C10 C5 positive +QG4 chir_4 N3 C17 C11 C23 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +QG4 plan-8 FE1 0.060 +QG4 plan-8 N5 0.060 +QG4 plan-8 C22 0.060 +QG4 plan-8 C18 0.060 +QG4 plan-9 FE1 0.060 +QG4 plan-9 N4 0.060 +QG4 plan-9 C16 0.060 +QG4 plan-9 C12 0.060 +QG4 plan-1 C11 0.020 +QG4 plan-1 C12 0.020 +QG4 plan-1 C13 0.020 +QG4 plan-1 C14 0.020 +QG4 plan-1 C15 0.020 +QG4 plan-1 C16 0.020 +QG4 plan-1 H25 0.020 +QG4 plan-1 H26 0.020 +QG4 plan-1 H27 0.020 +QG4 plan-1 H28 0.020 +QG4 plan-1 N4 0.020 +QG4 plan-2 C17 0.020 +QG4 plan-2 C18 0.020 +QG4 plan-2 C19 0.020 +QG4 plan-2 C20 0.020 +QG4 plan-2 C21 0.020 +QG4 plan-2 C22 0.020 +QG4 plan-2 H29 0.020 +QG4 plan-2 H30 0.020 +QG4 plan-2 H31 0.020 +QG4 plan-2 H32 0.020 +QG4 plan-2 N5 0.020 +QG4 plan-3 C9 0.020 +QG4 plan-3 N1 0.020 +QG4 plan-3 N2 0.020 +QG4 plan-3 O2 0.020 +QG4 plan-4 C8 0.020 +QG4 plan-4 C9 0.020 +QG4 plan-4 H1 0.020 +QG4 plan-4 N1 0.020 +QG4 plan-5 C10 0.020 +QG4 plan-5 C9 0.020 +QG4 plan-5 H2 0.020 +QG4 plan-5 N2 0.020 +QG4 plan-6 C1 0.020 +QG4 plan-6 C2 0.020 +QG4 plan-6 N6 0.020 +QG4 plan-6 O1 0.020 +QG4 plan-7 C1 0.020 +QG4 plan-7 C24 0.020 +QG4 plan-7 H18 0.020 +QG4 plan-7 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +QG4 ring-1 C9 NO +QG4 ring-1 N1 NO +QG4 ring-1 N2 NO +QG4 ring-1 C10 NO +QG4 ring-1 C8 NO +QG4 ring-2 N4 YES +QG4 ring-2 C16 YES +QG4 ring-2 C15 YES +QG4 ring-2 C14 YES +QG4 ring-2 C13 YES +QG4 ring-2 C12 YES +QG4 ring-3 N5 YES +QG4 ring-3 C18 YES +QG4 ring-3 C22 YES +QG4 ring-3 C21 YES +QG4 ring-3 C20 YES +QG4 ring-3 C19 YES +QG4 ring-4 C10 NO +QG4 ring-4 C8 NO +QG4 ring-4 C7 NO +QG4 ring-4 S1 NO +QG4 ring-4 C6 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QG4 acedrg 311 'dictionary generator' +QG4 'acedrg_database' 12 'data source' +QG4 rdkit 2019.09.1 'Chemoinformatics tool' +QG4 servalcat 0.4.93 'optimization tool' +QG4 metalCoord 0.1.63 'metal coordination analysis' diff --git a/q/QHL.cif b/q/QHL.cif new file mode 100644 index 000000000..9459c145a --- /dev/null +++ b/q/QHL.cif @@ -0,0 +1,736 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +QHL QHL delta-[Ru(tap2-dppz-CN)]2+ NON-POLYMER 73 52 . + +data_comp_QHL +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +QHL RU RU RU RU 0.00 22.523 31.074 1.342 +QHL C1 C1 C CR66 0 23.011 30.670 4.081 +QHL C10 C10 C CR66 0 24.220 30.204 3.407 +QHL C11 C11 C CR16 0 26.462 29.342 2.105 +QHL C12 C12 C CR16 0 25.334 29.841 1.440 +QHL C13 C13 C CR66 0 26.175 29.187 7.654 +QHL C14 C14 C CR16 0 27.257 28.701 8.437 +QHL C15 C15 C CR66 0 24.994 29.642 8.314 +QHL C16 C16 C CR16 0 24.931 29.600 9.712 +QHL C17 C17 C CR6 0 25.997 29.123 10.446 +QHL C18 C18 C CR16 0 27.161 28.674 9.796 +QHL C19 C19 C CR66 0 22.006 28.821 -0.214 +QHL C2 C2 C CR16 0 20.903 31.548 3.909 +QHL C20 C20 C CR16 0 21.086 28.323 1.827 +QHL C21 C21 C CR16 0 20.672 27.078 1.340 +QHL C22 C22 C CR66 0 21.587 27.557 -0.711 +QHL C23 C23 C CR16 0 21.880 27.203 -2.064 +QHL C24 C24 C CR16 0 22.546 28.045 -2.877 +QHL C25 C25 C CR66 0 22.985 29.325 -2.419 +QHL C26 C26 C CR66 0 22.714 29.717 -1.080 +QHL C27 C27 C CR16 0 24.037 31.335 -2.772 +QHL C28 C28 C CR16 0 23.770 31.719 -1.453 +QHL C29 C29 C CR66 0 22.221 33.838 1.186 +QHL C3 C3 C CR16 0 20.730 31.552 5.299 +QHL C30 C30 C CR16 0 24.393 33.544 1.860 +QHL C31 C31 C CR16 0 24.565 34.931 1.922 +QHL C32 C32 C CR66 0 22.394 35.248 1.248 +QHL C33 C33 C CR16 0 21.299 36.104 0.913 +QHL C34 C34 C CR16 0 20.108 35.600 0.539 +QHL C35 C35 C CR66 0 19.891 34.190 0.464 +QHL C36 C36 C CR66 0 20.953 33.303 0.788 +QHL C37 C37 C CR16 0 18.540 32.383 0.033 +QHL C38 C38 C CR16 0 19.587 31.512 0.354 +QHL C39 C39 C CSP 0 25.921 29.084 11.886 +QHL C4 C4 C CR16 0 21.748 31.092 6.092 +QHL C5 C5 C CR66 0 22.929 30.634 5.494 +QHL C6 C6 C CR66 0 24.052 30.132 6.285 +QHL C7 C7 C CR66 0 25.234 29.675 5.627 +QHL C8 C8 C CR66 0 25.311 29.715 4.166 +QHL C9 C9 C CR16 0 26.448 29.280 3.473 +QHL N1 N1 N NRD6 1 24.240 30.264 2.055 +QHL N10 N10 N NRD6 0 23.601 35.773 1.627 +QHL N11 N11 N NRD6 0 18.673 33.689 0.082 +QHL N12 N12 N NRD6 1 20.778 31.960 0.727 +QHL N2 N2 N NRD6 1 22.002 31.124 3.302 +QHL N3 N3 N NRD6 0 23.938 30.113 7.611 +QHL N4 N4 N NRD6 0 26.278 29.210 6.307 +QHL N5 N5 N NRD6 1 21.744 29.186 1.066 +QHL N6 N6 N NRD6 0 20.909 26.691 0.107 +QHL N7 N7 N NRD6 0 23.662 30.173 -3.256 +QHL N74 N74 N NSP 0 25.862 29.052 13.027 +QHL N8 N8 N NRD6 1 23.118 30.925 -0.616 +QHL N9 N9 N NRD6 1 23.240 33.000 1.498 +QHL H1 H1 H H 0 27.215 29.055 1.618 +QHL H2 H2 H H 0 25.355 29.879 0.500 +QHL H3 H3 H H 0 28.042 28.398 8.012 +QHL H4 H4 H H 0 24.155 29.899 10.148 +QHL H5 H5 H H 0 27.886 28.350 10.302 +QHL H6 H6 H H 0 20.198 31.865 3.374 +QHL H7 H7 H H 0 20.890 28.557 2.728 +QHL H8 H8 H H 0 20.203 26.490 1.921 +QHL H9 H9 H H 0 21.602 26.364 -2.393 +QHL H10 H10 H H 0 22.725 27.786 -3.766 +QHL H11 H11 H H 0 24.508 31.936 -3.339 +QHL H12 H12 H H 0 24.063 32.571 -1.150 +QHL H13 H13 H H 0 19.928 31.864 5.679 +QHL H14 H14 H H 0 25.123 32.976 2.083 +QHL H15 H15 H H 0 25.410 35.279 2.186 +QHL H16 H16 H H 0 21.415 37.039 0.954 +QHL H17 H17 H H 0 19.403 36.188 0.324 +QHL H18 H18 H H 0 17.702 32.019 -0.229 +QHL H19 H19 H H 0 19.441 30.574 0.303 +QHL H20 H20 H H 0 21.648 31.088 7.029 +QHL H21 H21 H H 0 27.197 28.947 3.936 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QHL C1 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +QHL C10 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +QHL C11 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +QHL C12 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +QHL C13 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +QHL C14 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|C<2>,1|N<2>,2|C<3>} +QHL C15 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|C<2>,1|H<1>,3|C<3>} +QHL C16 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(H){1|H<1>,1|N<2>,2|C<3>} +QHL C17 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CN){1|C<3>,1|H<1>,1|N<2>} +QHL C18 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<2>} +QHL C19 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +QHL C2 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +QHL C20 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +QHL C21 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +QHL C22 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +QHL C23 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +QHL C24 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +QHL C25 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +QHL C26 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +QHL C27 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +QHL C28 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +QHL C29 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +QHL C3 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +QHL C30 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +QHL C31 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +QHL C32 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +QHL C33 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +QHL C34 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +QHL C35 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +QHL C36 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +QHL C37 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +QHL C38 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +QHL C39 C(C[6a]C[6a]2)(N) +QHL C4 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +QHL C5 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +QHL C6 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +QHL C7 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +QHL C8 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +QHL C9 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +QHL N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +QHL N10 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +QHL N11 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +QHL N12 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +QHL N2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +QHL N3 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +QHL N4 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +QHL N5 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +QHL N6 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +QHL N7 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +QHL N74 N(CC[6a]) +QHL N8 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +QHL N9 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +QHL H1 H(C[6a]C[6a]2) +QHL H2 H(C[6a]C[6a]N[6a]) +QHL H3 H(C[6a]C[6a,6a]C[6a]) +QHL H4 H(C[6a]C[6a,6a]C[6a]) +QHL H5 H(C[6a]C[6a]2) +QHL H6 H(C[6a]C[6a]N[6a]) +QHL H7 H(C[6a]C[6a]N[6a]) +QHL H8 H(C[6a]C[6a]N[6a]) +QHL H9 H(C[6a]C[6a,6a]C[6a]) +QHL H10 H(C[6a]C[6a,6a]C[6a]) +QHL H11 H(C[6a]C[6a]N[6a]) +QHL H12 H(C[6a]C[6a]N[6a]) +QHL H13 H(C[6a]C[6a]2) +QHL H14 H(C[6a]C[6a]N[6a]) +QHL H15 H(C[6a]C[6a]N[6a]) +QHL H16 H(C[6a]C[6a,6a]C[6a]) +QHL H17 H(C[6a]C[6a,6a]C[6a]) +QHL H18 H(C[6a]C[6a]N[6a]) +QHL H19 H(C[6a]C[6a]N[6a]) +QHL H20 H(C[6a]C[6a,6a]C[6a]) +QHL H21 H(C[6a]C[6a,6a]C[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +QHL N8 RU SINGLE n 2.07 0.06 2.07 0.06 +QHL N12 RU SINGLE n 2.07 0.06 2.07 0.06 +QHL N5 RU SINGLE n 2.07 0.06 2.07 0.06 +QHL RU N9 SINGLE n 2.07 0.06 2.07 0.06 +QHL RU N1 SINGLE n 2.07 0.06 2.07 0.06 +QHL RU N2 SINGLE n 2.07 0.06 2.07 0.06 +QHL C27 N7 DOUBLE y 1.312 0.0100 1.312 0.0100 +QHL C25 N7 SINGLE y 1.370 0.0100 1.370 0.0100 +QHL C24 C25 DOUBLE y 1.427 0.0100 1.427 0.0100 +QHL C23 C24 SINGLE y 1.343 0.0100 1.343 0.0100 +QHL C27 C28 SINGLE y 1.397 0.0157 1.397 0.0157 +QHL C25 C26 SINGLE y 1.433 0.0200 1.433 0.0200 +QHL C22 C23 DOUBLE y 1.427 0.0100 1.427 0.0100 +QHL C28 N8 DOUBLE y 1.326 0.0100 1.326 0.0100 +QHL C26 N8 SINGLE y 1.357 0.0106 1.357 0.0106 +QHL C19 C26 DOUBLE y 1.446 0.0200 1.446 0.0200 +QHL C19 C22 SINGLE y 1.433 0.0200 1.433 0.0200 +QHL C22 N6 SINGLE y 1.370 0.0100 1.370 0.0100 +QHL C19 N5 SINGLE y 1.357 0.0106 1.357 0.0106 +QHL C37 N11 DOUBLE y 1.312 0.0100 1.312 0.0100 +QHL C37 C38 SINGLE y 1.397 0.0157 1.397 0.0157 +QHL C21 N6 DOUBLE y 1.312 0.0100 1.312 0.0100 +QHL C35 N11 SINGLE y 1.370 0.0100 1.370 0.0100 +QHL C38 N12 DOUBLE y 1.326 0.0100 1.326 0.0100 +QHL C34 C35 DOUBLE y 1.427 0.0100 1.427 0.0100 +QHL C35 C36 SINGLE y 1.433 0.0200 1.433 0.0200 +QHL C33 C34 SINGLE y 1.343 0.0100 1.343 0.0100 +QHL C36 N12 SINGLE y 1.357 0.0106 1.357 0.0106 +QHL C29 C36 DOUBLE y 1.446 0.0200 1.446 0.0200 +QHL C32 C33 DOUBLE y 1.427 0.0100 1.427 0.0100 +QHL C20 N5 DOUBLE y 1.326 0.0100 1.326 0.0100 +QHL C29 C32 SINGLE y 1.433 0.0200 1.433 0.0200 +QHL C29 N9 SINGLE y 1.357 0.0106 1.357 0.0106 +QHL C32 N10 SINGLE y 1.370 0.0100 1.370 0.0100 +QHL C20 C21 SINGLE y 1.397 0.0157 1.397 0.0157 +QHL C12 N1 SINGLE y 1.325 0.0104 1.325 0.0104 +QHL C11 C12 DOUBLE y 1.402 0.0103 1.402 0.0103 +QHL C30 N9 DOUBLE y 1.326 0.0100 1.326 0.0100 +QHL C31 N10 DOUBLE y 1.312 0.0100 1.312 0.0100 +QHL C30 C31 SINGLE y 1.397 0.0157 1.397 0.0157 +QHL C10 N1 DOUBLE y 1.352 0.0100 1.352 0.0100 +QHL C11 C9 SINGLE y 1.369 0.0100 1.369 0.0100 +QHL C2 N2 SINGLE y 1.325 0.0104 1.325 0.0104 +QHL C1 N2 DOUBLE y 1.352 0.0100 1.352 0.0100 +QHL C1 C10 SINGLE y 1.452 0.0200 1.452 0.0200 +QHL C10 C8 SINGLE y 1.416 0.0200 1.416 0.0200 +QHL C8 C9 DOUBLE y 1.398 0.0100 1.398 0.0100 +QHL C2 C3 DOUBLE y 1.402 0.0103 1.402 0.0103 +QHL C1 C5 SINGLE y 1.416 0.0200 1.416 0.0200 +QHL C7 C8 SINGLE y 1.460 0.0100 1.460 0.0100 +QHL C3 C4 SINGLE y 1.369 0.0100 1.369 0.0100 +QHL C4 C5 DOUBLE y 1.398 0.0100 1.398 0.0100 +QHL C5 C6 SINGLE y 1.460 0.0100 1.460 0.0100 +QHL C6 C7 DOUBLE y 1.425 0.0100 1.425 0.0100 +QHL C7 N4 SINGLE y 1.329 0.0100 1.329 0.0100 +QHL C6 N3 SINGLE y 1.329 0.0100 1.329 0.0100 +QHL C13 N4 DOUBLE y 1.353 0.0100 1.353 0.0100 +QHL C15 N3 DOUBLE y 1.355 0.0100 1.355 0.0100 +QHL C13 C15 SINGLE y 1.430 0.0103 1.430 0.0103 +QHL C13 C14 SINGLE y 1.422 0.0100 1.422 0.0100 +QHL C15 C16 SINGLE y 1.400 0.0100 1.400 0.0100 +QHL C14 C18 DOUBLE y 1.363 0.0100 1.363 0.0100 +QHL C16 C17 DOUBLE y 1.378 0.0112 1.378 0.0112 +QHL C17 C18 SINGLE y 1.405 0.0142 1.405 0.0142 +QHL C17 C39 SINGLE n 1.442 0.0100 1.442 0.0100 +QHL C39 N74 TRIPLE n 1.143 0.0104 1.143 0.0104 +QHL C11 H1 SINGLE n 1.085 0.0150 0.941 0.0183 +QHL C12 H2 SINGLE n 1.085 0.0150 0.942 0.0200 +QHL C14 H3 SINGLE n 1.085 0.0150 0.943 0.0200 +QHL C16 H4 SINGLE n 1.085 0.0150 0.939 0.0105 +QHL C18 H5 SINGLE n 1.085 0.0150 0.941 0.0196 +QHL C2 H6 SINGLE n 1.085 0.0150 0.942 0.0200 +QHL C20 H7 SINGLE n 1.085 0.0150 0.951 0.0200 +QHL C21 H8 SINGLE n 1.085 0.0150 0.951 0.0200 +QHL C23 H9 SINGLE n 1.085 0.0150 0.943 0.0165 +QHL C24 H10 SINGLE n 1.085 0.0150 0.943 0.0165 +QHL C27 H11 SINGLE n 1.085 0.0150 0.951 0.0200 +QHL C28 H12 SINGLE n 1.085 0.0150 0.951 0.0200 +QHL C3 H13 SINGLE n 1.085 0.0150 0.941 0.0183 +QHL C30 H14 SINGLE n 1.085 0.0150 0.951 0.0200 +QHL C31 H15 SINGLE n 1.085 0.0150 0.951 0.0200 +QHL C33 H16 SINGLE n 1.085 0.0150 0.943 0.0165 +QHL C34 H17 SINGLE n 1.085 0.0150 0.943 0.0165 +QHL C37 H18 SINGLE n 1.085 0.0150 0.951 0.0200 +QHL C38 H19 SINGLE n 1.085 0.0150 0.951 0.0200 +QHL C4 H20 SINGLE n 1.085 0.0150 0.943 0.0165 +QHL C9 H21 SINGLE n 1.085 0.0150 0.943 0.0165 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +QHL RU N8 C28 121.1445 5.0 +QHL RU N8 C26 121.1445 5.0 +QHL RU N12 C38 121.1445 5.0 +QHL RU N12 C36 121.1445 5.0 +QHL RU N5 C19 121.1445 5.0 +QHL RU N5 C20 121.1445 5.0 +QHL RU N9 C29 121.1445 5.0 +QHL RU N9 C30 121.1445 5.0 +QHL RU N1 C12 121.4075 5.0 +QHL RU N1 C10 121.4075 5.0 +QHL RU N2 C2 121.4075 5.0 +QHL RU N2 C1 121.4075 5.0 +QHL N2 C1 C10 117.460 1.50 +QHL N2 C1 C5 122.586 1.50 +QHL C10 C1 C5 119.954 1.50 +QHL N1 C10 C1 117.460 1.50 +QHL N1 C10 C8 122.586 1.50 +QHL C1 C10 C8 119.954 1.50 +QHL C12 C11 C9 118.678 1.50 +QHL C12 C11 H1 120.472 1.50 +QHL C9 C11 H1 120.850 1.50 +QHL N1 C12 C11 124.071 1.50 +QHL N1 C12 H2 117.760 1.50 +QHL C11 C12 H2 118.169 1.50 +QHL N4 C13 C15 121.394 1.50 +QHL N4 C13 C14 119.252 1.50 +QHL C15 C13 C14 119.354 1.50 +QHL C13 C14 C18 120.469 1.50 +QHL C13 C14 H3 119.597 1.53 +QHL C18 C14 H3 119.934 1.50 +QHL N3 C15 C13 121.394 1.50 +QHL N3 C15 C16 119.199 1.50 +QHL C13 C15 C16 119.408 1.50 +QHL C15 C16 C17 120.323 1.50 +QHL C15 C16 H4 119.539 1.63 +QHL C17 C16 H4 120.138 1.50 +QHL C16 C17 C18 119.761 1.50 +QHL C16 C17 C39 120.411 2.79 +QHL C18 C17 C39 119.828 1.50 +QHL C14 C18 C17 120.685 1.50 +QHL C14 C18 H5 119.329 1.50 +QHL C17 C18 H5 119.985 1.50 +QHL C26 C19 C22 119.877 1.50 +QHL C26 C19 N5 119.908 1.50 +QHL C22 C19 N5 120.215 1.50 +QHL N2 C2 C3 124.071 1.50 +QHL N2 C2 H6 117.760 1.50 +QHL C3 C2 H6 118.169 1.50 +QHL N5 C20 C21 122.153 1.50 +QHL N5 C20 H7 118.851 3.00 +QHL C21 C20 H7 118.996 2.52 +QHL N6 C21 C20 122.209 1.50 +QHL N6 C21 H8 118.759 1.50 +QHL C20 C21 H8 119.032 2.52 +QHL C23 C22 C19 119.625 1.50 +QHL C23 C22 N6 120.160 1.50 +QHL C19 C22 N6 120.215 1.50 +QHL C24 C23 C22 120.498 1.50 +QHL C24 C23 H9 119.806 1.50 +QHL C22 C23 H9 119.696 1.50 +QHL C25 C24 C23 120.498 1.50 +QHL C25 C24 H10 119.696 1.50 +QHL C23 C24 H10 119.806 1.50 +QHL N7 C25 C24 120.160 1.50 +QHL N7 C25 C26 120.215 1.50 +QHL C24 C25 C26 119.625 1.50 +QHL C25 C26 N8 120.215 1.50 +QHL C25 C26 C19 119.877 1.50 +QHL N8 C26 C19 119.908 1.50 +QHL N7 C27 C28 122.209 1.50 +QHL N7 C27 H11 118.759 1.50 +QHL C28 C27 H11 119.032 2.52 +QHL C27 C28 N8 122.153 1.50 +QHL C27 C28 H12 118.996 2.52 +QHL N8 C28 H12 118.851 3.00 +QHL C36 C29 C32 119.877 1.50 +QHL C36 C29 N9 119.908 1.50 +QHL C32 C29 N9 120.215 1.50 +QHL C2 C3 C4 118.678 1.50 +QHL C2 C3 H13 120.472 1.50 +QHL C4 C3 H13 120.850 1.50 +QHL N9 C30 C31 122.153 1.50 +QHL N9 C30 H14 118.851 3.00 +QHL C31 C30 H14 118.996 2.52 +QHL N10 C31 C30 122.209 1.50 +QHL N10 C31 H15 118.759 1.50 +QHL C30 C31 H15 119.032 2.52 +QHL C33 C32 C29 119.625 1.50 +QHL C33 C32 N10 120.160 1.50 +QHL C29 C32 N10 120.215 1.50 +QHL C34 C33 C32 120.498 1.50 +QHL C34 C33 H16 119.806 1.50 +QHL C32 C33 H16 119.696 1.50 +QHL C35 C34 C33 120.498 1.50 +QHL C35 C34 H17 119.696 1.50 +QHL C33 C34 H17 119.806 1.50 +QHL N11 C35 C34 120.160 1.50 +QHL N11 C35 C36 120.215 1.50 +QHL C34 C35 C36 119.625 1.50 +QHL C35 C36 N12 120.215 1.50 +QHL C35 C36 C29 119.877 1.50 +QHL N12 C36 C29 119.908 1.50 +QHL N11 C37 C38 122.209 1.50 +QHL N11 C37 H18 118.759 1.50 +QHL C38 C37 H18 119.032 2.52 +QHL C37 C38 N12 122.153 1.50 +QHL C37 C38 H19 118.996 2.52 +QHL N12 C38 H19 118.851 3.00 +QHL C17 C39 N74 180.000 3.00 +QHL C3 C4 C5 119.240 1.50 +QHL C3 C4 H20 120.391 1.50 +QHL C5 C4 H20 120.369 1.50 +QHL C1 C5 C4 118.239 1.50 +QHL C1 C5 C6 120.424 1.50 +QHL C4 C5 C6 121.337 1.50 +QHL C5 C6 C7 119.623 1.50 +QHL C5 C6 N3 118.567 1.50 +QHL C7 C6 N3 121.811 1.50 +QHL C8 C7 C6 119.623 1.50 +QHL C8 C7 N4 118.567 1.50 +QHL C6 C7 N4 121.811 1.50 +QHL C10 C8 C9 118.239 1.50 +QHL C10 C8 C7 120.424 1.50 +QHL C9 C8 C7 121.337 1.50 +QHL C11 C9 C8 119.240 1.50 +QHL C11 C9 H21 120.391 1.50 +QHL C8 C9 H21 120.369 1.50 +QHL C12 N1 C10 117.185 1.50 +QHL C32 N10 C31 117.496 1.50 +QHL C37 N11 C35 117.496 1.50 +QHL C38 N12 C36 117.711 1.50 +QHL C2 N2 C1 117.185 1.50 +QHL C6 N3 C15 116.796 1.50 +QHL C7 N4 C13 116.796 1.50 +QHL C19 N5 C20 117.711 1.50 +QHL C22 N6 C21 117.496 1.50 +QHL C27 N7 C25 117.496 1.50 +QHL C28 N8 C26 117.711 1.50 +QHL C29 N9 C30 117.711 1.50 +QHL N8 RU N1 90.0 2.69 +QHL N8 RU N2 180.0 3.12 +QHL N8 RU N5 90.0 2.69 +QHL N8 RU N12 90.0 2.69 +QHL N8 RU N9 90.0 2.69 +QHL N1 RU N2 90.0 2.69 +QHL N1 RU N5 90.0 2.69 +QHL N1 RU N12 180.0 3.12 +QHL N1 RU N9 90.0 2.69 +QHL N2 RU N5 90.0 2.69 +QHL N2 RU N12 90.0 2.69 +QHL N2 RU N9 90.0 2.69 +QHL N5 RU N12 90.0 2.69 +QHL N5 RU N9 180.0 3.12 +QHL N12 RU N9 90.0 2.69 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +QHL const_0 N2 C1 C10 N1 0.000 0.0 1 +QHL const_1 N2 C1 C5 C4 0.000 0.0 1 +QHL const_2 C10 C1 N2 C2 180.000 0.0 1 +QHL const_3 C26 C19 C22 C23 0.000 0.0 1 +QHL const_4 C22 C19 C26 C25 0.000 0.0 1 +QHL const_5 C26 C19 N5 C20 180.000 0.0 1 +QHL const_6 N2 C2 C3 C4 0.000 0.0 1 +QHL const_7 C3 C2 N2 C1 0.000 0.0 1 +QHL const_8 N5 C20 C21 N6 0.000 0.0 1 +QHL const_9 C21 C20 N5 C19 0.000 0.0 1 +QHL const_10 C20 C21 N6 C22 0.000 0.0 1 +QHL const_11 C19 C22 C23 C24 0.000 0.0 1 +QHL const_12 C23 C22 N6 C21 180.000 0.0 1 +QHL const_13 C22 C23 C24 C25 0.000 0.0 1 +QHL const_14 C23 C24 C25 N7 180.000 0.0 1 +QHL const_15 N7 C25 C26 N8 0.000 0.0 1 +QHL const_16 C24 C25 N7 C27 180.000 0.0 1 +QHL const_17 C25 C26 N8 C28 0.000 0.0 1 +QHL const_18 N7 C27 C28 N8 0.000 0.0 1 +QHL const_19 C28 C27 N7 C25 0.000 0.0 1 +QHL const_20 N1 C10 C8 C9 0.000 0.0 1 +QHL const_21 C1 C10 N1 C12 180.000 0.0 1 +QHL const_22 C27 C28 N8 C26 0.000 0.0 1 +QHL const_23 C36 C29 C32 C33 0.000 0.0 1 +QHL const_24 C32 C29 C36 C35 0.000 0.0 1 +QHL const_25 C36 C29 N9 C30 180.000 0.0 1 +QHL const_26 C2 C3 C4 C5 0.000 0.0 1 +QHL const_27 N9 C30 C31 N10 0.000 0.0 1 +QHL const_28 C31 C30 N9 C29 0.000 0.0 1 +QHL const_29 C30 C31 N10 C32 0.000 0.0 1 +QHL const_30 C29 C32 C33 C34 0.000 0.0 1 +QHL const_31 C33 C32 N10 C31 180.000 0.0 1 +QHL const_32 C32 C33 C34 C35 0.000 0.0 1 +QHL const_33 C33 C34 C35 N11 180.000 0.0 1 +QHL const_34 N11 C35 C36 N12 0.000 0.0 1 +QHL const_35 C34 C35 N11 C37 180.000 0.0 1 +QHL const_36 C35 C36 N12 C38 0.000 0.0 1 +QHL const_37 C9 C11 C12 N1 0.000 0.0 1 +QHL const_38 C12 C11 C9 C8 0.000 0.0 1 +QHL const_39 N11 C37 C38 N12 0.000 0.0 1 +QHL const_40 C38 C37 N11 C35 0.000 0.0 1 +QHL const_41 C37 C38 N12 C36 0.000 0.0 1 +QHL const_42 C3 C4 C5 C1 0.000 0.0 1 +QHL const_43 C1 C5 C6 C7 0.000 0.0 1 +QHL const_44 C5 C6 C7 C8 0.000 0.0 1 +QHL const_45 C5 C6 N3 C15 180.000 0.0 1 +QHL const_46 C6 C7 C8 C10 0.000 0.0 1 +QHL const_47 C8 C7 N4 C13 180.000 0.0 1 +QHL const_48 C10 C8 C9 C11 0.000 0.0 1 +QHL const_49 C11 C12 N1 C10 0.000 0.0 1 +QHL const_50 C15 C13 N4 C7 0.000 0.0 1 +QHL const_51 N4 C13 C14 C18 180.000 0.0 1 +QHL const_52 N4 C13 C15 N3 0.000 0.0 1 +QHL const_53 C13 C14 C18 C17 0.000 0.0 1 +QHL const_54 C13 C15 N3 C6 0.000 0.0 1 +QHL const_55 N3 C15 C16 C17 180.000 0.0 1 +QHL const_56 C15 C16 C17 C39 180.000 0.0 1 +QHL const_57 C39 C17 C18 C14 180.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +QHL plan-12 RU 0.060 +QHL plan-12 N8 0.060 +QHL plan-12 C28 0.060 +QHL plan-12 C26 0.060 +QHL plan-13 RU 0.060 +QHL plan-13 N12 0.060 +QHL plan-13 C38 0.060 +QHL plan-13 C36 0.060 +QHL plan-14 RU 0.060 +QHL plan-14 N5 0.060 +QHL plan-14 C19 0.060 +QHL plan-14 C20 0.060 +QHL plan-15 RU 0.060 +QHL plan-15 N9 0.060 +QHL plan-15 C29 0.060 +QHL plan-15 C30 0.060 +QHL plan-16 RU 0.060 +QHL plan-16 N1 0.060 +QHL plan-16 C12 0.060 +QHL plan-16 C10 0.060 +QHL plan-17 RU 0.060 +QHL plan-17 N2 0.060 +QHL plan-17 C2 0.060 +QHL plan-17 C1 0.060 +QHL plan-1 C1 0.020 +QHL plan-1 C10 0.020 +QHL plan-1 C2 0.020 +QHL plan-1 C3 0.020 +QHL plan-1 C4 0.020 +QHL plan-1 C5 0.020 +QHL plan-1 C6 0.020 +QHL plan-1 H13 0.020 +QHL plan-1 H20 0.020 +QHL plan-1 H6 0.020 +QHL plan-1 N2 0.020 +QHL plan-2 C1 0.020 +QHL plan-2 C10 0.020 +QHL plan-2 C4 0.020 +QHL plan-2 C5 0.020 +QHL plan-2 C6 0.020 +QHL plan-2 C7 0.020 +QHL plan-2 C8 0.020 +QHL plan-2 C9 0.020 +QHL plan-2 N1 0.020 +QHL plan-2 N2 0.020 +QHL plan-2 N3 0.020 +QHL plan-2 N4 0.020 +QHL plan-3 C19 0.020 +QHL plan-3 C20 0.020 +QHL plan-3 C21 0.020 +QHL plan-3 C22 0.020 +QHL plan-3 C23 0.020 +QHL plan-3 C26 0.020 +QHL plan-3 H7 0.020 +QHL plan-3 H8 0.020 +QHL plan-3 N5 0.020 +QHL plan-3 N6 0.020 +QHL plan-4 C19 0.020 +QHL plan-4 C22 0.020 +QHL plan-4 C23 0.020 +QHL plan-4 C24 0.020 +QHL plan-4 C25 0.020 +QHL plan-4 C26 0.020 +QHL plan-4 H10 0.020 +QHL plan-4 H9 0.020 +QHL plan-4 N5 0.020 +QHL plan-4 N6 0.020 +QHL plan-4 N7 0.020 +QHL plan-4 N8 0.020 +QHL plan-5 C19 0.020 +QHL plan-5 C24 0.020 +QHL plan-5 C25 0.020 +QHL plan-5 C26 0.020 +QHL plan-5 C27 0.020 +QHL plan-5 C28 0.020 +QHL plan-5 H11 0.020 +QHL plan-5 H12 0.020 +QHL plan-5 N7 0.020 +QHL plan-5 N8 0.020 +QHL plan-6 C1 0.020 +QHL plan-6 C10 0.020 +QHL plan-6 C11 0.020 +QHL plan-6 C12 0.020 +QHL plan-6 C7 0.020 +QHL plan-6 C8 0.020 +QHL plan-6 C9 0.020 +QHL plan-6 H1 0.020 +QHL plan-6 H2 0.020 +QHL plan-6 H21 0.020 +QHL plan-6 N1 0.020 +QHL plan-7 C29 0.020 +QHL plan-7 C30 0.020 +QHL plan-7 C31 0.020 +QHL plan-7 C32 0.020 +QHL plan-7 C33 0.020 +QHL plan-7 C36 0.020 +QHL plan-7 H14 0.020 +QHL plan-7 H15 0.020 +QHL plan-7 N10 0.020 +QHL plan-7 N9 0.020 +QHL plan-8 C29 0.020 +QHL plan-8 C32 0.020 +QHL plan-8 C33 0.020 +QHL plan-8 C34 0.020 +QHL plan-8 C35 0.020 +QHL plan-8 C36 0.020 +QHL plan-8 H16 0.020 +QHL plan-8 H17 0.020 +QHL plan-8 N10 0.020 +QHL plan-8 N11 0.020 +QHL plan-8 N12 0.020 +QHL plan-8 N9 0.020 +QHL plan-9 C29 0.020 +QHL plan-9 C34 0.020 +QHL plan-9 C35 0.020 +QHL plan-9 C36 0.020 +QHL plan-9 C37 0.020 +QHL plan-9 C38 0.020 +QHL plan-9 H18 0.020 +QHL plan-9 H19 0.020 +QHL plan-9 N11 0.020 +QHL plan-9 N12 0.020 +QHL plan-10 C13 0.020 +QHL plan-10 C14 0.020 +QHL plan-10 C15 0.020 +QHL plan-10 C16 0.020 +QHL plan-10 C5 0.020 +QHL plan-10 C6 0.020 +QHL plan-10 C7 0.020 +QHL plan-10 C8 0.020 +QHL plan-10 N3 0.020 +QHL plan-10 N4 0.020 +QHL plan-11 C13 0.020 +QHL plan-11 C14 0.020 +QHL plan-11 C15 0.020 +QHL plan-11 C16 0.020 +QHL plan-11 C17 0.020 +QHL plan-11 C18 0.020 +QHL plan-11 C39 0.020 +QHL plan-11 H3 0.020 +QHL plan-11 H4 0.020 +QHL plan-11 H5 0.020 +QHL plan-11 N3 0.020 +QHL plan-11 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +QHL ring-1 C1 YES +QHL ring-1 C2 YES +QHL ring-1 C3 YES +QHL ring-1 C4 YES +QHL ring-1 C5 YES +QHL ring-1 N2 YES +QHL ring-2 C1 YES +QHL ring-2 C10 YES +QHL ring-2 C5 YES +QHL ring-2 C6 YES +QHL ring-2 C7 YES +QHL ring-2 C8 YES +QHL ring-3 C19 YES +QHL ring-3 C20 YES +QHL ring-3 C21 YES +QHL ring-3 C22 YES +QHL ring-3 N5 YES +QHL ring-3 N6 YES +QHL ring-4 C19 YES +QHL ring-4 C22 YES +QHL ring-4 C23 YES +QHL ring-4 C24 YES +QHL ring-4 C25 YES +QHL ring-4 C26 YES +QHL ring-5 C25 YES +QHL ring-5 C26 YES +QHL ring-5 C27 YES +QHL ring-5 C28 YES +QHL ring-5 N7 YES +QHL ring-5 N8 YES +QHL ring-6 C10 YES +QHL ring-6 C11 YES +QHL ring-6 C12 YES +QHL ring-6 C8 YES +QHL ring-6 C9 YES +QHL ring-6 N1 YES +QHL ring-7 C29 YES +QHL ring-7 C30 YES +QHL ring-7 C31 YES +QHL ring-7 C32 YES +QHL ring-7 N10 YES +QHL ring-7 N9 YES +QHL ring-8 C29 YES +QHL ring-8 C32 YES +QHL ring-8 C33 YES +QHL ring-8 C34 YES +QHL ring-8 C35 YES +QHL ring-8 C36 YES +QHL ring-9 C35 YES +QHL ring-9 C36 YES +QHL ring-9 C37 YES +QHL ring-9 C38 YES +QHL ring-9 N11 YES +QHL ring-9 N12 YES +QHL ring-10 C13 YES +QHL ring-10 C15 YES +QHL ring-10 C6 YES +QHL ring-10 C7 YES +QHL ring-10 N3 YES +QHL ring-10 N4 YES +QHL ring-11 C13 YES +QHL ring-11 C14 YES +QHL ring-11 C15 YES +QHL ring-11 C16 YES +QHL ring-11 C17 YES +QHL ring-11 C18 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QHL acedrg 311 'dictionary generator' +QHL 'acedrg_database' 12 'data source' +QHL rdkit 2019.09.1 'Chemoinformatics tool' +QHL servalcat 0.4.93 'optimization tool' +QHL metalCoord 0.1.63 'metal coordination analysis' diff --git a/q/QLT.cif b/q/QLT.cif new file mode 100644 index 000000000..e7c324941 --- /dev/null +++ b/q/QLT.cif @@ -0,0 +1,180 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +QLT QLT "Triethyltin bromide" NON-POLYMER 22 7 . + +data_comp_QLT +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +QLT SN1 SN1 SN SN 4.00 0.434 -0.012 -0.162 +QLT C01 C01 C CH3 0 2.993 0.012 1.399 +QLT C02 C02 C CH2 -1 1.515 0.067 1.683 +QLT C04 C04 C CH2 -1 0.928 1.730 -1.301 +QLT C05 C05 C CH3 0 0.578 2.958 -0.503 +QLT C06 C06 C CH2 -1 0.975 -1.767 -1.261 +QLT C07 C07 C CH3 0 0.583 -2.995 -0.481 +QLT BR1 BR1 BR BR -1 -2.032 -0.039 0.308 +QLT H1 H1 H H 0 3.231 0.730 0.789 +QLT H2 H2 H H 0 3.213 -0.843 0.996 +QLT H3 H3 H H 0 3.485 0.116 2.230 +QLT H4 H4 H H 0 1.272 -0.661 2.235 +QLT H5 H5 H H 0 1.311 0.877 2.125 +QLT H6 H6 H H 0 0.443 1.731 -2.112 +QLT H7 H7 H H 0 1.854 1.730 -1.489 +QLT H8 H8 H H 0 -0.377 2.965 -0.324 +QLT H9 H9 H H 0 0.819 3.751 -1.008 +QLT H10 H10 H H 0 1.065 2.947 0.337 +QLT H11 H11 H H 0 1.908 -1.771 -1.406 +QLT H12 H12 H H 0 0.527 -1.767 -2.093 +QLT H13 H13 H H 0 -0.377 -2.993 -0.337 +QLT H14 H14 H H 0 1.040 -2.991 0.376 +QLT H15 H15 H H 0 0.835 -3.788 -0.980 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QLT C01 C(CHH)(H)3 +QLT C02 C(CH3)(H)2 +QLT C04 C(CH3)(H)2 +QLT C05 C(CHH)(H)3 +QLT C06 C(CH3)(H)2 +QLT C07 C(CHH)(H)3 +QLT BR1 Br +QLT H1 H(CCHH) +QLT H2 H(CCHH) +QLT H3 H(CCHH) +QLT H4 H(CCH) +QLT H5 H(CCH) +QLT H6 H(CCH) +QLT H7 H(CCH) +QLT H8 H(CCHH) +QLT H9 H(CCHH) +QLT H10 H(CCHH) +QLT H11 H(CCH) +QLT H12 H(CCH) +QLT H13 H(CCHH) +QLT H14 H(CCHH) +QLT H15 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +QLT C02 SN1 SINGLE n 2.14 0.03 2.14 0.03 +QLT SN1 C06 SINGLE n 2.14 0.03 2.14 0.03 +QLT SN1 C04 SINGLE n 2.14 0.03 2.14 0.03 +QLT BR1 SN1 SINGLE n 2.51 0.04 2.51 0.04 +QLT C01 C02 SINGLE n 1.506 0.0200 1.506 0.0200 +QLT C06 C07 SINGLE n 1.506 0.0200 1.506 0.0200 +QLT C04 C05 SINGLE n 1.506 0.0200 1.506 0.0200 +QLT C01 H1 SINGLE n 1.092 0.0100 0.971 0.0161 +QLT C01 H2 SINGLE n 1.092 0.0100 0.971 0.0161 +QLT C01 H3 SINGLE n 1.092 0.0100 0.971 0.0161 +QLT C02 H4 SINGLE n 1.092 0.0100 0.945 0.0129 +QLT C02 H5 SINGLE n 1.092 0.0100 0.945 0.0129 +QLT C04 H6 SINGLE n 1.092 0.0100 0.945 0.0129 +QLT C04 H7 SINGLE n 1.092 0.0100 0.945 0.0129 +QLT C05 H8 SINGLE n 1.092 0.0100 0.971 0.0161 +QLT C05 H9 SINGLE n 1.092 0.0100 0.971 0.0161 +QLT C05 H10 SINGLE n 1.092 0.0100 0.971 0.0161 +QLT C06 H11 SINGLE n 1.092 0.0100 0.945 0.0129 +QLT C06 H12 SINGLE n 1.092 0.0100 0.945 0.0129 +QLT C07 H13 SINGLE n 1.092 0.0100 0.971 0.0161 +QLT C07 H14 SINGLE n 1.092 0.0100 0.971 0.0161 +QLT C07 H15 SINGLE n 1.092 0.0100 0.971 0.0161 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +QLT SN1 C02 C01 109.47 5.0 +QLT SN1 C02 H4 109.47 5.0 +QLT SN1 C02 H5 109.47 5.0 +QLT SN1 C06 C07 109.47 5.0 +QLT SN1 C06 H11 109.47 5.0 +QLT SN1 C06 H12 109.47 5.0 +QLT SN1 C04 C05 109.47 5.0 +QLT SN1 C04 H6 109.47 5.0 +QLT SN1 C04 H7 109.47 5.0 +QLT C02 C01 H1 109.211 1.50 +QLT C02 C01 H2 109.211 1.50 +QLT C02 C01 H3 109.211 1.50 +QLT H1 C01 H2 109.363 1.50 +QLT H1 C01 H3 109.363 1.50 +QLT H2 C01 H3 109.363 1.50 +QLT C01 C02 H4 109.471 3.00 +QLT C01 C02 H5 109.471 3.00 +QLT H4 C02 H5 109.471 3.00 +QLT C05 C04 H6 109.471 3.00 +QLT C05 C04 H7 109.471 3.00 +QLT H6 C04 H7 109.471 3.00 +QLT C04 C05 H8 109.211 1.50 +QLT C04 C05 H9 109.211 1.50 +QLT C04 C05 H10 109.211 1.50 +QLT H8 C05 H9 109.363 1.50 +QLT H8 C05 H10 109.363 1.50 +QLT H9 C05 H10 109.363 1.50 +QLT C07 C06 H11 109.471 3.00 +QLT C07 C06 H12 109.471 3.00 +QLT H11 C06 H12 109.471 3.00 +QLT C06 C07 H13 109.211 1.50 +QLT C06 C07 H14 109.211 1.50 +QLT C06 C07 H15 109.211 1.50 +QLT H13 C07 H14 109.363 1.50 +QLT H13 C07 H15 109.363 1.50 +QLT H14 C07 H15 109.363 1.50 +QLT C02 SN1 C06 109.47 5.0 +QLT C02 SN1 C04 109.47 5.0 +QLT C02 SN1 BR1 109.47 5.0 +QLT C06 SN1 C04 109.47 5.0 +QLT C06 SN1 BR1 109.47 5.0 +QLT C04 SN1 BR1 109.47 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +QLT sp3_sp3_1 H1 C01 C02 H4 180.000 10.0 3 +QLT sp3_sp3_2 H6 C04 C05 H8 180.000 10.0 3 +QLT sp3_sp3_3 H11 C06 C07 H13 180.000 10.0 3 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QLT acedrg 311 'dictionary generator' +QLT 'acedrg_database' 12 'data source' +QLT rdkit 2019.09.1 'Chemoinformatics tool' +QLT servalcat 0.4.93 'optimization tool' +QLT metalCoord 0.1.63 'metal coordination analysis' diff --git a/q/QPT.cif b/q/QPT.cif index 8706634a9..1e9723d02 100644 --- a/q/QPT.cif +++ b/q/QPT.cif @@ -7,79 +7,110 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -QPT QPT '. ' NON-POLYMER 25 13 . +QPT QPT carboplatin NON-POLYMER 24 12 . data_comp_QPT loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -QPT O3 O O 0.000 1.922 1.264 1.502 -QPT C2 C C 0.000 1.292 0.526 0.783 -QPT O2 O O2 0.000 1.673 0.313 -0.522 -QPT C3 C CT 0.000 0.054 -0.189 1.287 -QPT C7 C CH2 0.000 0.229 -1.718 1.295 -QPT H9 H H 0.000 -0.330 -2.226 0.508 -QPT H10 H H 0.000 1.269 -2.038 1.350 -QPT C6 C CH2 0.000 -0.488 -1.715 2.655 -QPT H7 H H 0.000 -0.058 -2.410 3.376 -QPT H8 H H 0.000 -1.573 -1.800 2.578 -QPT C5 C CH2 0.000 0.006 -0.270 2.823 -QPT H6 H H 0.000 -0.732 0.395 3.273 -QPT H5 H H 0.000 0.986 -0.195 3.295 -QPT C1 C C 0.000 -1.265 0.235 0.693 -QPT O4 O O 0.000 -2.094 0.806 1.361 -QPT O1 O O2 0.000 -1.498 -0.048 -0.633 -QPT PT1 PT PT 0.000 0.078 0.580 -1.740 -QPT N1 N NT3 1.000 0.270 -0.580 -3.467 -QPT H12 H H 0.000 -0.552 -0.468 -4.040 -QPT H4 H H 0.000 0.372 -1.551 -3.210 -QPT H3 H H 0.000 1.083 -0.283 -3.983 -QPT N2 N NT3 1.000 -0.135 2.600 -2.236 -QPT H11 H H 0.000 0.678 2.907 -2.749 -QPT H2 H H 0.000 -0.227 3.145 -1.394 -QPT H1 H H 0.000 -0.959 2.721 -2.807 +QPT PT1 PT1 PT PT 2.00 0.969 0.026 -0.286 +QPT N2 N2 N N33 1 2.272 -0.279 1.266 +QPT N1 N1 N N33 1 1.963 0.416 -2.036 +QPT O2 O2 O OC -1 -0.320 -1.555 -0.500 +QPT O1 O1 O OC -1 -0.370 1.513 0.157 +QPT C1 C1 C C 0 -1.375 0.995 0.708 +QPT C2 C2 C C 0 -1.336 -1.338 0.210 +QPT C3 C3 C CT 0 -2.158 -0.074 -0.067 +QPT O4 O4 O O 0 -1.748 1.282 1.871 +QPT O3 O3 O O 0 -1.690 -2.086 1.154 +QPT C5 C5 C CH2 0 -3.699 -0.166 0.165 +QPT C6 C6 C CH2 0 -3.942 0.328 -1.260 +QPT C7 C7 C CH2 0 -2.449 0.228 -1.569 +QPT H1 H1 H H 0 1.828 -0.433 2.032 +QPT H2 H2 H H 0 2.797 0.439 1.389 +QPT H11 H11 H H 0 2.802 -0.986 1.106 +QPT H3 H3 H H 0 1.385 0.567 -2.706 +QPT H4 H4 H H 0 2.484 -0.277 -2.270 +QPT H12 H12 H H 0 2.486 1.141 -1.952 +QPT H5 H5 H H 0 -4.034 0.439 0.852 +QPT H6 H6 H H 0 -4.021 -1.073 0.328 +QPT H7 H7 H H 0 -4.289 1.239 -1.303 +QPT H8 H8 H H 0 -4.493 -0.276 -1.794 +QPT H9 H9 H H 0 -2.217 -0.506 -2.170 +QPT H10 H10 H H 0 -2.057 1.061 -1.887 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QPT N2 N(H)3 +QPT N1 N(H)3 +QPT O2 O(CC[4]O) +QPT O1 O(CC[4]O) +QPT C1 C(C[4]C[4]2C)(O)2 +QPT C2 C(C[4]C[4]2C)(O)2 +QPT C3 C[4](C[4]C[4]HH)2(COO)2{2|H<1>} +QPT O4 O(CC[4]O) +QPT O3 O(CC[4]O) +QPT C5 C[4](C[4]C[4]CC)(C[4]C[4]HH)(H)2{2|H<1>} +QPT C6 C[4](C[4]C[4]HH)2(H)2{2|C<3>} +QPT C7 C[4](C[4]C[4]CC)(C[4]C[4]HH)(H)2{2|H<1>} +QPT H1 H(NHH) +QPT H2 H(NHH) +QPT H11 H(NHH) +QPT H3 H(NHH) +QPT H4 H(NHH) +QPT H12 H(NHH) +QPT H5 H(C[4]C[4]2H) +QPT H6 H(C[4]C[4]2H) +QPT H7 H(C[4]C[4]2H) +QPT H8 H(C[4]C[4]2H) +QPT H9 H(C[4]C[4]2H) +QPT H10 H(C[4]C[4]2H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -QPT O3 C2 double 1.208 0.020 1.208 0.020 -QPT C2 O2 single 1.376 0.020 1.376 0.020 -QPT C2 C3 single 1.516 0.020 1.516 0.020 -QPT O2 PT1 single 2.025 0.020 2.025 0.020 -QPT C3 C7 single 1.539 0.020 1.539 0.020 -QPT C3 C5 single 1.539 0.020 1.539 0.020 -QPT C3 C1 single 1.508 0.020 1.508 0.020 -QPT C7 H9 single 1.089 0.010 0.989 0.005 -QPT C7 H10 single 1.089 0.010 0.989 0.005 -QPT C7 C6 single 1.537 0.020 1.537 0.020 -QPT C6 H7 single 1.089 0.010 0.989 0.005 -QPT C6 H8 single 1.089 0.010 0.989 0.005 -QPT C6 C5 single 1.537 0.020 1.537 0.020 -QPT C5 H6 single 1.089 0.010 0.989 0.005 -QPT C5 H5 single 1.089 0.010 0.989 0.005 -QPT C1 O4 double 1.208 0.020 1.208 0.020 -QPT C1 O1 single 1.375 0.020 1.375 0.020 -QPT O1 PT1 single 2.026 0.020 2.026 0.020 -QPT PT1 N1 single 2.089 0.020 2.089 0.020 -QPT PT1 N2 single 2.091 0.020 2.091 0.020 -QPT N1 H12 single 1.036 0.016 0.914 0.007 -QPT N1 H4 single 1.036 0.016 0.914 0.007 -QPT N1 H3 single 1.036 0.016 0.914 0.007 -QPT N2 H11 single 1.036 0.016 0.914 0.007 -QPT N2 H2 single 1.036 0.016 0.914 0.007 -QPT N2 H1 single 1.036 0.016 0.914 0.007 +QPT N2 PT1 SINGLE n 2.05 0.06 2.05 0.06 +QPT PT1 N1 SINGLE n 2.05 0.06 2.05 0.06 +QPT PT1 O2 SINGLE n 2.05 0.06 2.05 0.06 +QPT PT1 O1 SINGLE n 2.05 0.06 2.05 0.06 +QPT O1 C1 SINGLE n 1.250 0.0200 1.250 0.0200 +QPT O2 C2 SINGLE n 1.250 0.0200 1.250 0.0200 +QPT C1 C3 SINGLE n 1.528 0.0100 1.528 0.0100 +QPT C1 O4 DOUBLE n 1.250 0.0200 1.250 0.0200 +QPT C2 O3 DOUBLE n 1.250 0.0200 1.250 0.0200 +QPT C2 C3 SINGLE n 1.528 0.0100 1.528 0.0100 +QPT C3 C7 SINGLE n 1.553 0.0129 1.553 0.0129 +QPT C3 C5 SINGLE n 1.553 0.0129 1.553 0.0129 +QPT C5 C6 SINGLE n 1.529 0.0192 1.529 0.0192 +QPT C6 C7 SINGLE n 1.529 0.0192 1.529 0.0192 +QPT N2 H1 SINGLE n 1.018 0.0520 0.898 0.0200 +QPT N2 H2 SINGLE n 1.018 0.0520 0.898 0.0200 +QPT N2 H11 SINGLE n 1.018 0.0520 0.898 0.0200 +QPT N1 H3 SINGLE n 1.018 0.0520 0.898 0.0200 +QPT N1 H4 SINGLE n 1.018 0.0520 0.898 0.0200 +QPT N1 H12 SINGLE n 1.018 0.0520 0.898 0.0200 +QPT C5 H5 SINGLE n 1.092 0.0100 0.975 0.0183 +QPT C5 H6 SINGLE n 1.092 0.0100 0.975 0.0183 +QPT C6 H7 SINGLE n 1.092 0.0100 0.976 0.0137 +QPT C6 H8 SINGLE n 1.092 0.0100 0.976 0.0137 +QPT C7 H9 SINGLE n 1.092 0.0100 0.975 0.0183 +QPT C7 H10 SINGLE n 1.092 0.0100 0.975 0.0183 loop_ _chem_comp_angle.comp_id @@ -88,56 +119,56 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -QPT O3 C2 O2 120.972 3.000 -QPT O3 C2 C3 121.083 3.000 -QPT C2 O2 PT1 109.364 3.000 -QPT C2 C3 C7 112.194 3.000 -QPT C2 C3 C5 112.474 3.000 -QPT C2 C3 C1 116.773 3.000 -QPT O2 C2 C3 117.944 3.000 -QPT O2 PT1 O1 104.047 3.000 -QPT O2 PT1 N1 110.568 3.000 -QPT O2 PT1 N2 110.526 3.000 -QPT C3 C7 H9 113.636 3.000 -QPT C3 C7 H10 113.603 3.000 -QPT C3 C7 C6 87.102 3.000 -QPT C3 C5 C6 87.126 3.000 -QPT C3 C5 H6 113.619 3.000 -QPT C3 C5 H5 113.601 3.000 -QPT C3 C1 O4 120.965 3.000 -QPT C3 C1 O1 118.050 3.000 -QPT C7 C3 C5 86.945 3.000 -QPT C7 C3 C1 112.366 3.000 -QPT C7 C6 H7 113.620 3.000 -QPT C7 C6 H8 113.640 3.000 -QPT C7 C6 C5 87.071 3.000 -QPT H9 C7 H10 112.927 3.000 -QPT H9 C7 C6 113.576 3.000 -QPT H10 C7 C6 113.600 3.000 -QPT C6 C5 H6 113.631 3.000 -QPT C6 C5 H5 113.617 3.000 -QPT H7 C6 H8 112.895 3.000 -QPT H7 C6 C5 113.615 3.000 -QPT H8 C6 C5 113.608 3.000 -QPT C5 C3 C1 112.400 3.000 -QPT H6 C5 H5 112.871 3.000 -QPT C1 O1 PT1 109.340 3.000 -QPT O4 C1 O1 120.984 3.000 -QPT O1 PT1 N1 110.527 3.000 -QPT O1 PT1 N2 110.513 3.000 -QPT PT1 N1 H12 109.477 3.000 -QPT PT1 N1 H4 109.466 3.000 -QPT PT1 N1 H3 109.461 3.000 -QPT PT1 N2 H11 109.444 3.000 -QPT PT1 N2 H2 109.486 3.000 -QPT PT1 N2 H1 109.415 3.000 -QPT N1 PT1 N2 110.498 3.000 -QPT H12 N1 H4 109.530 3.000 -QPT H12 N1 H3 109.476 3.000 -QPT H4 N1 H3 109.418 3.000 -QPT H11 N2 H2 109.483 3.000 -QPT H11 N2 H1 109.490 3.000 -QPT H2 N2 H1 109.509 3.000 +QPT PT1 N2 H1 109.47 5.0 +QPT PT1 N2 H2 109.47 5.0 +QPT PT1 N2 H11 109.47 5.0 +QPT PT1 N1 H3 109.47 5.0 +QPT PT1 N1 H4 109.47 5.0 +QPT PT1 N1 H12 109.47 5.0 +QPT PT1 O2 C2 109.47 5.0 +QPT PT1 O1 C1 109.47 5.0 +QPT H1 N2 H2 107.512 3.00 +QPT H1 N2 H11 107.512 3.00 +QPT H2 N2 H11 107.512 3.00 +QPT H3 N1 H4 107.512 3.00 +QPT H3 N1 H12 107.512 3.00 +QPT H4 N1 H12 107.512 3.00 +QPT O1 C1 C3 117.786 2.79 +QPT O1 C1 O4 124.427 1.50 +QPT C3 C1 O4 117.786 2.79 +QPT O2 C2 O3 124.427 1.50 +QPT O2 C2 C3 117.786 2.79 +QPT O3 C2 C3 117.786 2.79 +QPT C1 C3 C2 105.692 3.00 +QPT C1 C3 C7 114.930 3.00 +QPT C1 C3 C5 114.930 3.00 +QPT C2 C3 C7 114.930 3.00 +QPT C2 C3 C5 114.930 3.00 +QPT C7 C3 C5 88.360 1.50 +QPT C3 C5 C6 89.121 1.50 +QPT C3 C5 H5 113.831 1.50 +QPT C3 C5 H6 113.831 1.50 +QPT C6 C5 H5 114.058 2.18 +QPT C6 C5 H6 114.058 2.18 +QPT H5 C5 H6 110.563 2.29 +QPT C5 C6 C7 90.082 1.70 +QPT C5 C6 H7 113.709 1.96 +QPT C5 C6 H8 113.709 1.96 +QPT C7 C6 H7 113.709 1.96 +QPT C7 C6 H8 113.709 1.96 +QPT H7 C6 H8 110.766 1.50 +QPT C3 C7 C6 89.121 1.50 +QPT C3 C7 H9 113.831 1.50 +QPT C3 C7 H10 113.831 1.50 +QPT C6 C7 H9 114.058 2.18 +QPT C6 C7 H10 114.058 2.18 +QPT H9 C7 H10 110.563 2.29 +QPT N2 PT1 N1 109.47 5.0 +QPT N2 PT1 O2 109.47 5.0 +QPT N2 PT1 O1 109.47 5.0 +QPT N1 PT1 O2 109.47 5.0 +QPT N1 PT1 O1 109.47 5.0 +QPT O2 PT1 O1 109.47 5.0 loop_ _chem_comp_tor.comp_id @@ -149,18 +180,12 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -QPT var_1 O3 C2 O2 PT1 -129.830 20.000 3 -QPT var_2 O3 C2 C3 C1 112.072 20.000 3 -QPT var_10 C2 O2 PT1 O1 -33.160 20.000 3 -QPT var_4 C2 C3 C7 C6 138.558 20.000 3 -QPT var_3 C2 C3 C5 C6 -138.291 20.000 3 -QPT var_7 C2 C3 C1 O1 67.849 20.000 3 -QPT var_5 C3 C7 C6 C5 -25.528 20.000 3 -QPT var_6 C3 C5 C6 C7 25.535 20.000 3 -QPT var_8 C3 C1 O1 PT1 -50.170 20.000 3 -QPT var_9 C1 O1 PT1 N2 -85.505 20.000 3 -QPT var_11 O1 PT1 N1 H3 -177.319 20.000 3 -QPT var_12 O1 PT1 N2 H1 -62.694 20.000 3 +QPT sp3_sp3_1 C5 C6 C7 C3 -60.000 10.0 3 +QPT sp2_sp3_1 O1 C1 C3 C2 120.000 20.0 6 +QPT sp2_sp3_2 O2 C2 C3 C1 0.000 20.0 6 +QPT sp3_sp3_2 C1 C3 C7 C6 180.000 10.0 3 +QPT sp3_sp3_3 C1 C3 C5 C6 60.000 10.0 3 +QPT sp3_sp3_4 C3 C5 C6 C7 60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -170,19 +195,39 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -QPT chir_01 C3 C2 C5 C1 negativ -QPT chir_02 PT1 O1 N1 N2 both +QPT chir_1 C3 C1 C2 C7 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -QPT plan-2 O3 0.020 -QPT plan-2 C2 0.020 -QPT plan-2 O2 0.020 -QPT plan-2 C3 0.020 -QPT plan-1 C3 0.020 QPT plan-1 C1 0.020 -QPT plan-1 O4 0.020 +QPT plan-1 C3 0.020 QPT plan-1 O1 0.020 +QPT plan-1 O4 0.020 +QPT plan-2 C2 0.020 +QPT plan-2 C3 0.020 +QPT plan-2 O2 0.020 +QPT plan-2 O3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +QPT ring-1 C3 NO +QPT ring-1 C5 NO +QPT ring-1 C6 NO +QPT ring-1 C7 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QPT acedrg 311 'dictionary generator' +QPT 'acedrg_database' 12 'data source' +QPT rdkit 2019.09.1 'Chemoinformatics tool' +QPT servalcat 0.4.93 'optimization tool' +QPT metalCoord 0.1.63 'metal coordination analysis' diff --git a/q/QXM.cif b/q/QXM.cif new file mode 100644 index 000000000..4d539eadf --- /dev/null +++ b/q/QXM.cif @@ -0,0 +1,212 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +QXM QXM (5R,6Z)-5-(hydroperoxy-kappaO)-5-(hydroxy-kappaO)-6-iminocyclohexa-1,3-diene-1-carboxylato(2-)iron NON-POLYMER 17 13 . + +data_comp_QXM +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +QXM FE FE FE FE 2.00 11.545 22.054 7.679 +QXM C10 C10 C CT 0 10.517 23.892 6.211 +QXM O01 O01 O O 0 10.727 22.657 5.438 +QXM O02 O02 O OC -1 10.998 21.465 6.050 +QXM C02 C02 C CR6 0 9.035 24.039 6.518 +QXM C03 C03 C CR6 0 8.317 25.200 6.078 +QXM C04 C04 C C 0 6.833 25.411 6.372 +QXM C07 C07 C CR16 0 8.997 26.185 5.346 +QXM C08 C08 C CR16 0 10.346 26.082 5.028 +QXM C09 C09 C CR16 0 11.075 25.035 5.410 +QXM N01 N01 N NH1 0 8.512 23.053 7.186 +QXM O05 O05 O O 0 6.256 24.515 7.023 +QXM O06 O06 O OC -1 6.252 26.442 5.965 +QXM O11 O11 O OC -1 11.209 23.850 7.462 +QXM H2 H2 H H 0 8.540 26.956 5.047 +QXM H4 H4 H H 0 10.753 26.773 4.528 +QXM H6 H6 H H 0 11.983 24.995 5.174 +QXM H8 H8 H H 0 7.638 23.111 7.382 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QXM C10 C[6](C[6]C[6]H)(C[6]C[6]N)(OO)(O){1|H<1>,2|C<3>} +QXM O01 O(C[6]C[6]2O)(O) +QXM O02 O(OC[6]) +QXM C02 C[6](C[6]C[6]OO)(C[6]C[6]C)(NH){1|C<3>,2|H<1>} +QXM C03 C[6](C[6]C[6]H)(C[6]C[6]N)(COO){1|C<3>,1|H<1>,1|O<1>,1|O<2>} +QXM C04 C(C[6]C[6]2)(O)2 +QXM C07 C[6](C[6]C[6]C)(C[6]C[6]H)(H){1|C<4>,1|H<1>,1|N<2>} +QXM C08 C[6](C[6]C[6]H)2(H){1|O<1>,1|O<2>,2|C<3>} +QXM C09 C[6](C[6]C[6]OO)(C[6]C[6]H)(H){1|C<3>,1|H<1>,1|N<2>} +QXM N01 N(C[6]C[6]2)(H) +QXM O05 O(CC[6]O) +QXM O06 O(CC[6]O) +QXM O11 O(C[6]C[6]2O) +QXM H2 H(C[6]C[6]2) +QXM H4 H(C[6]C[6]2) +QXM H6 H(C[6]C[6]2) +QXM H8 H(NC[6]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +QXM FE O02 SINGLE n 2.02 0.1 2.02 0.1 +QXM O11 FE SINGLE n 2.02 0.1 2.02 0.1 +QXM C10 C02 SINGLE n 1.510 0.0147 1.510 0.0147 +QXM C10 C09 SINGLE n 1.498 0.0200 1.498 0.0200 +QXM C10 O11 SINGLE n 1.423 0.0200 1.423 0.0200 +QXM O01 O02 SINGLE n 1.362 0.0200 1.362 0.0200 +QXM C02 C03 SINGLE n 1.382 0.0200 1.382 0.0200 +QXM C02 N01 DOUBLE n 1.282 0.0200 1.282 0.0200 +QXM C03 C04 SINGLE n 1.514 0.0127 1.514 0.0127 +QXM C03 C07 DOUBLE n 1.393 0.0100 1.393 0.0100 +QXM C04 O05 DOUBLE n 1.247 0.0168 1.247 0.0168 +QXM C04 O06 SINGLE n 1.247 0.0168 1.247 0.0168 +QXM C07 C08 SINGLE n 1.383 0.0111 1.383 0.0111 +QXM C08 C09 DOUBLE n 1.329 0.0100 1.329 0.0100 +QXM C10 O01 SINGLE n 1.460 0.0200 1.460 0.0200 +QXM C07 H2 SINGLE n 1.085 0.0150 0.946 0.0200 +QXM C08 H4 SINGLE n 1.085 0.0150 0.945 0.0117 +QXM C09 H6 SINGLE n 1.085 0.0150 0.939 0.0112 +QXM N01 H8 SINGLE n 1.013 0.0120 0.900 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +QXM FE O02 O01 109.47 5.0 +QXM FE O11 C10 109.47 5.0 +QXM C02 C10 C09 112.717 3.00 +QXM C02 C10 O11 106.759 3.00 +QXM C02 C10 O01 108.766 3.00 +QXM C09 C10 O11 108.309 1.50 +QXM C09 C10 O01 108.766 3.00 +QXM O11 C10 O01 109.471 3.00 +QXM O02 O01 C10 120.000 3.00 +QXM C10 C02 C03 119.741 3.00 +QXM C10 C02 N01 121.113 3.00 +QXM C03 C02 N01 119.146 3.00 +QXM C02 C03 C04 121.172 3.00 +QXM C02 C03 C07 118.719 2.73 +QXM C04 C03 C07 120.109 2.27 +QXM C03 C04 O05 117.185 3.00 +QXM C03 C04 O06 117.185 3.00 +QXM O05 C04 O06 125.631 2.04 +QXM C03 C07 C08 120.078 1.50 +QXM C03 C07 H2 120.121 1.50 +QXM C08 C07 H2 119.800 3.00 +QXM C07 C08 C09 120.217 1.50 +QXM C07 C08 H4 120.095 3.00 +QXM C09 C08 H4 119.688 1.50 +QXM C10 C09 C08 122.487 3.00 +QXM C10 C09 H6 117.969 3.00 +QXM C08 C09 H6 119.544 1.50 +QXM C02 N01 H8 111.639 3.00 +QXM O02 FE O11 120.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +QXM sp2_sp3_1 O11 C10 O01 O02 60.000 20.0 3 +QXM sp2_sp3_2 N01 C02 C10 O11 -60.000 20.0 6 +QXM sp2_sp3_3 C08 C09 C10 O11 120.000 20.0 6 +QXM sp2_sp2_1 N01 C02 C03 C04 0.000 5.0 1 +QXM sp2_sp2_2 C10 C02 N01 H8 180.000 5.0 2 +QXM sp2_sp2_3 C02 C03 C04 O05 180.000 5.0 2 +QXM sp2_sp2_4 C04 C03 C07 C08 180.000 5.0 1 +QXM sp2_sp2_5 C03 C07 C08 C09 0.000 5.0 1 +QXM sp2_sp2_6 C07 C08 C09 C10 0.000 5.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +QXM chir_1 C10 O01 O11 C02 positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +QXM plan-1 C02 0.020 +QXM plan-1 C03 0.020 +QXM plan-1 C10 0.020 +QXM plan-1 N01 0.020 +QXM plan-2 C02 0.020 +QXM plan-2 C03 0.020 +QXM plan-2 C04 0.020 +QXM plan-2 C07 0.020 +QXM plan-3 C03 0.020 +QXM plan-3 C04 0.020 +QXM plan-3 O05 0.020 +QXM plan-3 O06 0.020 +QXM plan-4 C03 0.020 +QXM plan-4 C07 0.020 +QXM plan-4 C08 0.020 +QXM plan-4 H2 0.020 +QXM plan-5 C07 0.020 +QXM plan-5 C08 0.020 +QXM plan-5 C09 0.020 +QXM plan-5 H4 0.020 +QXM plan-6 C08 0.020 +QXM plan-6 C09 0.020 +QXM plan-6 C10 0.020 +QXM plan-6 H6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +QXM ring-1 C10 NO +QXM ring-1 C02 NO +QXM ring-1 C03 NO +QXM ring-1 C07 NO +QXM ring-1 C08 NO +QXM ring-1 C09 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QXM acedrg 311 'dictionary generator' +QXM 'acedrg_database' 12 'data source' +QXM rdkit 2019.09.1 'Chemoinformatics tool' +QXM servalcat 0.4.93 'optimization tool' +QXM metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/R0I.cif b/r/R0I.cif index 5e28a3cce..9dad69d7f 100644 --- a/r/R0I.cif +++ b/r/R0I.cif @@ -7,111 +7,110 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -R0I R0I . NON-POLYMER 63 31 . +R0I R0I . NON-POLYMER 57 31 . data_comp_R0I + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -_chem_comp_atom.pdbx_model_Cartn_x_ideal -_chem_comp_atom.pdbx_model_Cartn_y_ideal -_chem_comp_atom.pdbx_model_Cartn_z_ideal -R0I PT PT PT 6.00 9.824 -35.284 -5.618 9.824 -35.284 -5.618 -R0I C10 C CR66 0 11.670 -37.203 -4.999 11.670 -37.203 -4.999 -R0I C11 C CR15 -1 9.098 -37.023 -7.053 9.098 -37.023 -7.053 -R0I C13 C CR15 0 8.691 -38.101 -8.905 8.691 -38.101 -8.905 -R0I C2 C CR6 0 8.707 -36.618 -2.830 8.707 -36.618 -2.830 -R0I C3 C CR16 0 8.509 -37.898 -2.293 8.509 -37.898 -2.293 -R0I C4 C CR16 0 9.329 -38.937 -2.628 9.329 -38.937 -2.628 -R0I C5 C CR16 0 11.286 -39.785 -3.909 11.286 -39.785 -3.909 -R0I C6 C CR16 0 12.307 -39.568 -4.771 12.307 -39.568 -4.771 -R0I C8 C CR16 0 13.892 -36.690 -6.555 13.892 -36.690 -6.555 -R0I C12 C CR5 0 7.582 -38.189 -8.116 7.582 -38.189 -8.116 -R0I C9A C CH3 0 13.368 -34.202 -6.356 13.368 -34.202 -6.356 -R0I C9 C CR6 0 13.042 -35.642 -6.149 13.042 -35.642 -6.149 -R0I C7 C CR16 0 13.581 -37.985 -6.243 13.581 -37.985 -6.243 -R0I N10 N NR16 -1 11.891 -35.965 -5.538 11.891 -35.965 -5.538 -R0I C6A C CR66 0 12.533 -38.266 -5.346 12.533 -38.266 -5.346 -R0I C1A C CR66 0 10.594 -37.417 -4.086 10.594 -37.417 -4.086 -R0I C4A C CR66 0 10.397 -38.723 -3.533 10.397 -38.723 -3.533 -R0I N1 N NR16 -1 9.728 -36.398 -3.721 9.728 -36.398 -3.721 -R0I C2A C CH3 0 7.832 -35.452 -2.502 7.832 -35.452 -2.502 -R0I CP C C -1 10.361 -33.627 -4.390 10.361 -33.627 -4.390 -R0I N2 N NR5 0 7.862 -37.506 -6.962 7.862 -37.506 -6.962 -R0I N3 N NR5 1 9.612 -37.374 -8.230 9.612 -37.374 -8.230 -R0I C14 C CH3 0 6.987 -37.321 -5.801 6.987 -37.321 -5.801 -R0I C15 C CH3 0 10.945 -37.052 -8.748 10.945 -37.052 -8.748 -R0I C17 C C2 -1 8.506 -34.043 -6.483 8.506 -34.043 -6.483 -R0I C18 C C2 -1 9.727 -33.986 -7.120 9.727 -33.986 -7.120 -R0I C19 C CR5 0 6.405 -38.896 -8.524 6.405 -38.896 -8.524 -R0I C20 C CR15 0 6.301 -40.136 -9.116 6.301 -40.136 -9.116 -R0I N6 N NR15 0 5.139 -38.432 -8.407 5.139 -38.432 -8.407 -R0I N4 N NRD5 0 4.273 -39.340 -8.892 4.273 -39.340 -8.892 -R0I N5 N NRD5 0 4.996 -40.401 -9.333 4.996 -40.401 -9.333 -R0I H1 H H 0 8.798 -38.471 -9.764 8.798 -38.471 -9.764 -R0I H2 H H 0 7.796 -38.031 -1.688 7.796 -38.031 -1.688 -R0I H3 H H 0 9.188 -39.792 -2.252 9.188 -39.792 -2.252 -R0I H4 H H 0 11.160 -40.652 -3.543 11.160 -40.652 -3.543 -R0I H5 H H 0 12.880 -40.280 -5.001 12.880 -40.280 -5.001 -R0I H6 H H 0 14.675 -36.496 -7.043 14.675 -36.496 -7.043 -R0I H7 H H 0 12.548 -33.695 -6.469 12.548 -33.695 -6.469 -R0I H8 H H 0 13.919 -34.103 -7.150 13.919 -34.103 -7.150 -R0I H9 H H 0 13.852 -33.863 -5.585 13.852 -33.863 -5.585 -R0I H10 H H 0 14.069 -38.693 -6.630 14.069 -38.693 -6.630 -R0I H11 H H 0 8.350 -34.635 -2.557 8.350 -34.635 -2.557 -R0I H12 H H 0 7.482 -35.554 -1.604 7.482 -35.554 -1.604 -R0I H13 H H 0 7.097 -35.413 -3.133 7.097 -35.413 -3.133 -R0I H14 H H 0 9.566 -33.197 -4.068 9.566 -33.197 -4.068 -R0I H15 H H 0 10.877 -33.003 -4.903 10.877 -33.003 -4.903 -R0I H16 H H 0 10.881 -33.936 -3.646 10.881 -33.936 -3.646 -R0I H17 H H 0 6.062 -37.314 -6.091 6.062 -37.314 -6.091 -R0I H18 H H 0 7.196 -36.479 -5.369 7.196 -36.479 -5.369 -R0I H19 H H 0 7.123 -38.047 -5.174 7.123 -38.047 -5.174 -R0I H20 H H 0 11.240 -37.758 -9.343 11.240 -37.758 -9.343 -R0I H21 H H 0 11.568 -36.971 -8.010 11.568 -36.971 -8.010 -R0I H22 H H 0 10.910 -36.214 -9.234 10.910 -36.214 -9.234 -R0I H23 H H 0 7.849 -33.443 -6.891 7.849 -33.443 -6.891 -R0I H24 H H 0 9.740 -33.360 -7.873 9.740 -33.360 -7.873 -R0I H27 H H 0 7.016 -40.712 -9.330 7.016 -40.712 -9.330 -R0I H28 H H 0 4.876 -37.654 -8.064 4.876 -37.654 -8.064 +R0I PT PT PT PT 6.00 10.422 -37.040 -6.131 +R0I C10 C10 C CR66 0 11.807 -39.304 -6.279 +R0I C11 C11 C CSP -1 9.340 -37.530 -7.908 +R0I C13 C13 C CR15 0 9.250 -38.524 -9.868 +R0I C2 C2 C CR6 0 8.622 -38.947 -4.523 +R0I C3 C3 C CR16 0 8.166 -40.282 -4.447 +R0I C4 C4 C CR16 0 8.912 -41.284 -4.980 +R0I C5 C5 C CR16 0 10.962 -42.008 -6.169 +R0I C6 C6 C CR16 0 12.125 -41.706 -6.753 +R0I C8 C8 C CR16 0 14.204 -38.718 -7.465 +R0I C12 C12 C CR5 0 7.962 -38.550 -9.327 +R0I C9A C9A C CH3 0 13.826 -36.276 -6.942 +R0I C9 C9 C CR6 0 13.387 -37.714 -6.899 +R0I C7 C7 C CR16 0 13.805 -40.016 -7.428 +R0I N10 N10 N NRD6 -1 12.212 -37.999 -6.331 +R0I C6A C6A C CR66 0 12.589 -40.358 -6.827 +R0I C1A C1A C CR66 0 10.541 -39.633 -5.646 +R0I C4A C4A C CR66 0 10.135 -40.994 -5.598 +R0I N1 N1 N NRD6 -1 9.778 -38.631 -5.111 +R0I C2A C2A C CH3 0 7.797 -37.838 -3.932 +R0I CP CP C CH3 -1 11.298 -36.521 -4.301 +R0I N2 N2 N NH0 0 8.026 -37.739 -8.229 +R0I N3 N3 N NH0 1 9.943 -37.664 -9.126 +R0I C14 C14 C CH3 0 6.850 -37.145 -7.532 +R0I C15 C15 C CH3 0 11.188 -37.007 -9.585 +R0I C17 C17 C CSP -1 9.402 -35.283 -5.911 +R0I C18 C18 C CSP -1 10.366 -35.061 -6.623 +R0I C19 C19 C CR5 0 6.847 -39.238 -9.897 +R0I C20 C20 C CR15 0 6.260 -39.060 -11.129 +R0I N6 N6 N NR15 0 6.147 -40.215 -9.280 +R0I N4 N4 N NRD5 0 5.160 -40.645 -10.088 +R0I N5 N5 N NRD5 0 5.231 -39.925 -11.239 +R0I H1 H1 H H 0 9.536 -38.945 -10.663 +R0I H2 H2 H H 0 7.343 -40.473 -4.028 +R0I H3 H3 H H 0 8.611 -42.180 -4.929 +R0I H4 H4 H H 0 10.681 -42.906 -6.130 +R0I H5 H5 H H 0 12.655 -42.394 -7.118 +R0I H6 H6 H H 0 15.024 -38.483 -7.867 +R0I H7 H7 H H 0 13.055 -35.696 -6.932 +R0I H8 H8 H H 0 14.333 -36.108 -7.752 +R0I H9 H9 H H 0 14.381 -36.080 -6.173 +R0I H10 H10 H H 0 14.353 -40.692 -7.801 +R0I H11 H11 H H 0 8.315 -37.023 -3.890 +R0I H12 H12 H H 0 7.519 -38.079 -3.035 +R0I H13 H13 H H 0 7.009 -37.690 -4.475 +R0I H14 H14 H H 0 10.622 -36.255 -3.696 +R0I H15 H15 H H 0 11.899 -35.804 -4.434 +R0I H16 H16 H H 0 11.764 -37.261 -3.946 +R0I H17 H17 H H 0 6.119 -37.035 -8.162 +R0I H18 H18 H H 0 7.086 -36.280 -7.165 +R0I H19 H19 H H 0 6.568 -37.735 -6.815 +R0I H20 H20 H H 0 11.883 -37.674 -9.709 +R0I H21 H21 H H 0 11.477 -36.362 -8.922 +R0I H22 H22 H H 0 11.024 -36.550 -10.426 +R0I H23 H23 H H 0 8.625 -34.791 -5.750 +R0I H24 H24 H H 0 10.742 -34.265 -6.940 +R0I H27 H27 H H 0 6.526 -38.443 -11.790 +R0I H28 H28 H H 0 6.286 -40.553 -8.469 loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id _chem_comp_acedrg.atom_type -R0I C10 C[6,6a](C[6a,6a]C[6a,6a]N[6a])(C[6,6a]C[6a]C[6])(N[6]C[6]H){1|C<4>,3|H<1>,4|C<3>} -R0I C11 C[5](N[5]C[5]C)2(H){1|C<3>,1|H<1>} -R0I C13 C[5](C[5]C[5a]N[5])(N[5]C[5]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>} -R0I C2 C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]H)(CH3){1|H<1>,2|C<3>} -R0I C3 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C)(H){1|H<1>,2|C<3>} -R0I C4 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>} -R0I C5 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6,6a]H)(H){1|H<1>,1|N<3>,3|C<3>} -R0I C6 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<3>,3|C<3>} -R0I C8 C[6](C[6]C[6,6a]H)(C[6]N[6]C)(H){1|H<1>,2|C<3>} -R0I C12 C[5](C[5a]C[5a]N[5a])(C[5]N[5]H)(N[5]C[5]C){1|C<4>,2|N<2>,3|H<1>} -R0I C9A C(C[6]C[6]N[6])(H)3 -R0I C9 C[6](N[6]C[6,6a]H)(C[6]C[6]H)(CH3){1|H<1>,2|C<3>} -R0I C7 C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>} -R0I N10 N[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]C)(H){1|H<1>,1|N<3>,3|C<3>} -R0I C6A C[6,6a](C[6,6a]C[6a,6a]N[6])(C[6a]C[6a]H)(C[6]C[6]H){1|N<3>,2|C<3>,3|H<1>} -R0I C1A C[6a,6a](C[6,6a]C[6,6a]N[6])(C[6a,6a]C[6a]2)(N[6a]C[6a]H){1|C<4>,3|H<1>,4|C<3>} -R0I C4A C[6a,6a](C[6a,6a]C[6,6a]N[6a])(C[6a]C[6a]H)2{1|N<3>,2|C<3>,3|H<1>} -R0I N1 N[6a](C[6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]C)(H){1|H<1>,1|N<3>,3|C<3>} +R0I C10 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){1|C<4>,2|H<1>,4|C<3>} +R0I C11 C[5](N[5]C[5]C)2{1|C<3>,1|H<1>} +R0I C13 C[5](C[5]C[5a]N[5])(N[5]C[5]C)(H){1|C<3>,1|C<4>,1|N<3>} +R0I C2 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CH3){1|H<1>,2|C<3>} +R0I C3 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C)(H){2|C<3>} +R0I C4 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +R0I C5 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +R0I C6 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +R0I C8 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C)(H){2|C<3>} +R0I C12 C[5](C[5a]C[5a]N[5a])(C[5]N[5]H)(N[5]C[5]C){1|C<4>,2|H<1>,2|N<2>} +R0I C9A C(C[6a]C[6a]N[6a])(H)3 +R0I C9 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CH3){1|H<1>,2|C<3>} +R0I C7 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +R0I N10 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]C){1|H<1>,1|N<2>,3|C<3>} +R0I C6A C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +R0I C1A C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){1|C<4>,2|H<1>,4|C<3>} +R0I C4A C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +R0I N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]C){1|H<1>,1|N<2>,3|C<3>} R0I C2A C(C[6a]C[6a]N[6a])(H)3 -R0I CP C(H)4 -R0I N2 N[5](C[5]C[5a]C[5])(C[5]N[5]H)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<3>} -R0I N3 N[5](C[5]C[5]H)(C[5]N[5]H)(CH3){1|C<3>,1|C<4>} +R0I CP C(H)3 +R0I N2 N[5](C[5]C[5a]C[5])(C[5]N[5])(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<3>} +R0I N3 N[5](C[5]C[5]H)(C[5]N[5])(CH3){1|C<3>,1|C<4>} R0I C14 C(N[5]C[5]2)(H)3 R0I C15 C(N[5]C[5]2)(H)3 -R0I C17 C(CHH)(H)2 -R0I C18 C(CHH)(H)2 -R0I C19 C[5a](C[5]C[5]N[5])(C[5a]N[5a]H)(N[5a]N[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>} +R0I C17 C(CH)(H) +R0I C18 C(CH)(H) +R0I C19 C[5a](C[5]C[5]N[5])(C[5a]N[5a]H)(N[5a]N[5a]H){1|C<2>,1|C<4>,1|H<1>,1|N<3>} R0I C20 C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(H){1|C<3>,1|H<1>,1|N<3>} R0I N6 N[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H){1|C<3>,1|H<1>,1|N<3>} R0I N4 N[5a](N[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} @@ -120,26 +119,26 @@ R0I H1 H(C[5]C[5]N[5]) R0I H2 H(C[6a]C[6a]2) R0I H3 H(C[6a]C[6a,6a]C[6a]) R0I H4 H(C[6a]C[6a,6a]C[6a]) -R0I H5 H(C[6a]C[6,6a]C[6a]) -R0I H6 H(C[6]C[6]2) -R0I H7 H(CC[6]HH) -R0I H8 H(CC[6]HH) -R0I H9 H(CC[6]HH) -R0I H10 H(C[6]C[6,6a]C[6]) +R0I H5 H(C[6a]C[6a,6a]C[6a]) +R0I H6 H(C[6a]C[6a]2) +R0I H7 H(CC[6a]HH) +R0I H8 H(CC[6a]HH) +R0I H9 H(CC[6a]HH) +R0I H10 H(C[6a]C[6a,6a]C[6a]) R0I H11 H(CC[6a]HH) R0I H12 H(CC[6a]HH) R0I H13 H(CC[6a]HH) -R0I H14 H(CH3) -R0I H15 H(CH3) -R0I H16 H(CH3) +R0I H14 H(CHH) +R0I H15 H(CHH) +R0I H16 H(CHH) R0I H17 H(CN[5]HH) R0I H18 H(CN[5]HH) R0I H19 H(CN[5]HH) R0I H20 H(CN[5]HH) R0I H21 H(CN[5]HH) R0I H22 H(CN[5]HH) -R0I H23 H(CCH) -R0I H24 H(CCH) +R0I H23 H(CC) +R0I H24 H(CC) R0I H27 H(C[5a]C[5a]N[5a]) R0I H28 H(N[5a]C[5a]N[5a]) @@ -147,74 +146,74 @@ loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R0I C11 PT SING n 2.117 0.087 2.117 0.087 -R0I N10 PT SING n 2.079 0.079 2.079 0.079 -R0I N1 PT SING n 2.079 0.079 2.079 0.079 -R0I PT C17 SING n 2.117 0.087 2.117 0.087 -R0I PT C18 SING n 2.117 0.087 2.117 0.087 -R0I PT CP SING n 2.117 0.087 2.117 0.087 -R0I C10 N10 SINGLE n 1.364 0.0100 1.364 0.0100 -R0I C10 C6A SINGLE y 1.399 0.0123 1.399 0.0123 -R0I C10 C1A DOUBLE y 1.420 0.0158 1.420 0.0158 -R0I C11 N2 SINGLE y 1.327 0.0100 1.327 0.0100 -R0I C11 N3 DOUBLE y 1.324 0.0165 1.324 0.0165 -R0I C13 C12 DOUBLE y 1.367 0.0119 1.367 0.0119 -R0I C13 N3 SINGLE y 1.355 0.0200 1.355 0.0200 -R0I C2 C3 DOUBLE y 1.393 0.0114 1.393 0.0114 -R0I C2 N1 SINGLE y 1.367 0.0100 1.367 0.0100 -R0I C2 C2A SINGLE n 1.493 0.0100 1.493 0.0100 -R0I C3 C4 SINGLE y 1.361 0.0100 1.361 0.0100 -R0I C4 C4A DOUBLE y 1.407 0.0140 1.407 0.0140 -R0I C5 C6 DOUBLE y 1.348 0.0119 1.348 0.0119 -R0I C5 C4A SINGLE y 1.430 0.0112 1.430 0.0112 -R0I C6 C6A SINGLE y 1.433 0.0124 1.433 0.0124 -R0I C8 C9 DOUBLE n 1.403 0.0100 1.403 0.0100 -R0I C8 C7 SINGLE n 1.363 0.0100 1.363 0.0100 -R0I C12 N2 SINGLE y 1.361 0.0178 1.361 0.0178 +R0I C11 PT SING n 2.08 0.03 2.08 0.03 +R0I N10 PT SING n 1.97 0.05 1.97 0.05 +R0I N1 PT SING n 1.97 0.05 1.97 0.05 +R0I PT C17 SING n 2.04 0.03 2.04 0.03 +R0I PT C18 SING n 2.04 0.03 2.04 0.03 +R0I PT CP SING n 2.08 0.03 2.08 0.03 +R0I C10 N10 SINGLE y 1.361 0.0143 1.361 0.0143 +R0I C10 C6A SINGLE y 1.417 0.0164 1.417 0.0164 +R0I C10 C1A DOUBLE y 1.447 0.0120 1.447 0.0120 +R0I C11 N2 SINGLE n 1.362 0.0113 1.362 0.0113 +R0I C11 N3 DOUBLE n 1.362 0.0113 1.362 0.0113 +R0I C13 C12 DOUBLE n 1.409 0.0200 1.409 0.0200 +R0I C13 N3 SINGLE n 1.336 0.0200 1.336 0.0200 +R0I C2 C3 DOUBLE y 1.413 0.0132 1.413 0.0132 +R0I C2 N1 SINGLE y 1.331 0.0100 1.331 0.0100 +R0I C2 C2A SINGLE n 1.500 0.0135 1.500 0.0135 +R0I C3 C4 SINGLE y 1.360 0.0100 1.360 0.0100 +R0I C4 C4A DOUBLE y 1.403 0.0144 1.403 0.0144 +R0I C5 C6 DOUBLE y 1.341 0.0158 1.341 0.0158 +R0I C5 C4A SINGLE y 1.430 0.0157 1.430 0.0157 +R0I C6 C6A SINGLE y 1.430 0.0157 1.430 0.0157 +R0I C8 C9 DOUBLE y 1.413 0.0132 1.413 0.0132 +R0I C8 C7 SINGLE y 1.360 0.0100 1.360 0.0100 +R0I C12 N2 SINGLE n 1.361 0.0131 1.361 0.0131 R0I C12 C19 SINGLE n 1.421 0.0200 1.421 0.0200 -R0I C9A C9 SINGLE n 1.490 0.0100 1.490 0.0100 -R0I C9 N10 SINGLE n 1.338 0.0100 1.338 0.0100 -R0I C7 C6A DOUBLE n 1.402 0.0109 1.402 0.0109 -R0I C1A C4A SINGLE y 1.424 0.0117 1.424 0.0117 -R0I C1A N1 SINGLE y 1.375 0.0200 1.375 0.0200 -R0I N2 C14 SINGLE n 1.464 0.0104 1.464 0.0104 -R0I N3 C15 SINGLE n 1.465 0.0153 1.465 0.0153 -R0I C17 C18 DOUBLE n 1.357 0.0200 1.357 0.0200 +R0I C9A C9 SINGLE n 1.500 0.0135 1.500 0.0135 +R0I C9 N10 SINGLE y 1.331 0.0100 1.331 0.0100 +R0I C7 C6A DOUBLE y 1.403 0.0144 1.403 0.0144 +R0I C1A C4A SINGLE y 1.417 0.0164 1.417 0.0164 +R0I C1A N1 SINGLE y 1.361 0.0143 1.361 0.0143 +R0I N2 C14 SINGLE n 1.483 0.0200 1.483 0.0200 +R0I N3 C15 SINGLE n 1.483 0.0200 1.483 0.0200 +R0I C17 C18 DOUBLE n 1.217 0.0200 1.217 0.0200 R0I C19 C20 DOUBLE y 1.381 0.0200 1.381 0.0200 R0I C19 N6 SINGLE y 1.352 0.0100 1.352 0.0100 R0I C20 N5 SINGLE y 1.350 0.0131 1.350 0.0131 R0I N6 N4 SINGLE y 1.344 0.0100 1.344 0.0100 R0I N4 N5 DOUBLE y 1.355 0.0200 1.355 0.0200 -R0I C13 H1 SINGLE n 1.085 0.0150 0.941 0.0101 +R0I C13 H1 SINGLE n 1.085 0.0150 0.943 0.0180 R0I C3 H2 SINGLE n 1.085 0.0150 0.943 0.0169 -R0I C4 H3 SINGLE n 1.085 0.0150 0.944 0.0183 -R0I C5 H4 SINGLE n 1.085 0.0150 0.949 0.0200 -R0I C6 H5 SINGLE n 1.085 0.0150 0.943 0.0111 -R0I C8 H6 SINGLE n 1.085 0.0150 0.942 0.0164 -R0I C9A H7 SINGLE n 1.092 0.0100 0.971 0.0157 -R0I C9A H8 SINGLE n 1.092 0.0100 0.971 0.0157 -R0I C9A H9 SINGLE n 1.092 0.0100 0.971 0.0157 -R0I C7 H10 SINGLE n 1.085 0.0150 0.943 0.0149 +R0I C4 H3 SINGLE n 1.085 0.0150 0.947 0.0200 +R0I C5 H4 SINGLE n 1.085 0.0150 0.942 0.0181 +R0I C6 H5 SINGLE n 1.085 0.0150 0.942 0.0181 +R0I C8 H6 SINGLE n 1.085 0.0150 0.943 0.0169 +R0I C9A H7 SINGLE n 1.092 0.0100 0.969 0.0191 +R0I C9A H8 SINGLE n 1.092 0.0100 0.969 0.0191 +R0I C9A H9 SINGLE n 1.092 0.0100 0.969 0.0191 +R0I C7 H10 SINGLE n 1.085 0.0150 0.947 0.0200 R0I C2A H11 SINGLE n 1.092 0.0100 0.969 0.0191 R0I C2A H12 SINGLE n 1.092 0.0100 0.969 0.0191 R0I C2A H13 SINGLE n 1.092 0.0100 0.969 0.0191 -R0I CP H14 SINGLE n 1.092 0.0100 0.959 0.0100 -R0I CP H15 SINGLE n 1.092 0.0100 0.959 0.0100 -R0I CP H16 SINGLE n 1.092 0.0100 0.959 0.0100 -R0I C14 H17 SINGLE n 1.092 0.0100 0.969 0.0154 -R0I C14 H18 SINGLE n 1.092 0.0100 0.969 0.0154 -R0I C14 H19 SINGLE n 1.092 0.0100 0.969 0.0154 -R0I C15 H20 SINGLE n 1.092 0.0100 0.969 0.0154 -R0I C15 H21 SINGLE n 1.092 0.0100 0.969 0.0154 -R0I C15 H22 SINGLE n 1.092 0.0100 0.969 0.0154 -R0I C17 H23 SINGLE n 1.085 0.0150 0.979 0.0200 -R0I C18 H24 SINGLE n 1.085 0.0150 0.979 0.0200 +R0I CP H14 SINGLE n 1.092 0.0100 0.945 0.0129 +R0I CP H15 SINGLE n 1.092 0.0100 0.945 0.0129 +R0I CP H16 SINGLE n 1.092 0.0100 0.945 0.0129 +R0I C14 H17 SINGLE n 1.092 0.0100 0.971 0.0160 +R0I C14 H18 SINGLE n 1.092 0.0100 0.971 0.0160 +R0I C14 H19 SINGLE n 1.092 0.0100 0.971 0.0160 +R0I C15 H20 SINGLE n 1.092 0.0100 0.971 0.0160 +R0I C15 H21 SINGLE n 1.092 0.0100 0.971 0.0160 +R0I C15 H22 SINGLE n 1.092 0.0100 0.971 0.0160 +R0I C17 H23 SINGLE n 1.044 0.0220 0.932 0.0200 +R0I C18 H24 SINGLE n 1.044 0.0220 0.932 0.0200 R0I C20 H27 SINGLE n 1.085 0.0150 0.943 0.0200 R0I N6 H28 SINGLE n 1.013 0.0120 0.890 0.0200 @@ -225,91 +224,93 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -R0I N10 C10 C6A 119.688 1.50 -R0I N10 C10 C1A 120.288 1.56 -R0I C6A C10 C1A 120.024 2.51 -R0I N2 C11 N3 108.584 1.88 -R0I C12 C13 N3 107.472 1.50 -R0I C12 C13 H1 126.600 1.50 -R0I N3 C13 H1 125.928 1.62 -R0I C3 C2 N1 119.615 1.50 -R0I C3 C2 C2A 123.122 3.00 -R0I N1 C2 C2A 117.263 1.50 -R0I C2 C3 C4 120.454 1.83 -R0I C2 C3 H2 118.861 3.00 -R0I C4 C3 H2 120.685 1.50 -R0I C3 C4 C4A 119.344 1.50 -R0I C3 C4 H3 120.346 1.50 -R0I C4A C4 H3 120.310 1.50 -R0I C6 C5 C4A 121.309 1.50 -R0I C6 C5 H4 119.446 1.50 -R0I C4A C5 H4 119.246 1.50 -R0I C5 C6 C6A 121.084 1.50 -R0I C5 C6 H5 119.587 1.50 -R0I C6A C6 H5 119.329 1.50 -R0I C9 C8 C7 120.404 1.50 -R0I C9 C8 H6 119.442 1.50 -R0I C7 C8 H6 120.154 1.50 -R0I C13 C12 N2 107.550 1.50 -R0I C13 C12 C19 125.723 3.00 -R0I N2 C12 C19 126.726 3.00 -R0I C9 C9A H7 109.625 1.50 -R0I C9 C9A H8 109.625 1.50 -R0I C9 C9A H9 109.625 1.50 -R0I H7 C9A H8 109.328 2.26 -R0I H7 C9A H9 109.328 2.26 -R0I H8 C9A H9 109.328 2.26 -R0I C8 C9 C9A 122.934 1.50 -R0I C8 C9 N10 118.267 1.50 -R0I C9A C9 N10 118.799 1.50 -R0I C8 C7 C6A 120.354 1.50 -R0I C8 C7 H10 119.912 1.50 -R0I C6A C7 H10 119.734 1.50 -R0I C10 N10 C9 123.458 1.50 -R0I C10 C6A C6 118.679 1.50 -R0I C10 C6A C7 117.829 1.50 -R0I C6 C6A C7 123.492 2.92 -R0I C10 C1A C4A 119.404 1.50 -R0I C10 C1A N1 120.812 3.00 -R0I C4A C1A N1 119.784 1.99 -R0I C4 C4A C5 121.016 1.50 -R0I C4 C4A C1A 119.483 1.50 -R0I C5 C4A C1A 119.501 1.50 -R0I C2 N1 C1A 121.319 1.50 -R0I C2 C2A H11 109.394 1.50 -R0I C2 C2A H12 109.394 1.50 -R0I C2 C2A H13 109.394 1.50 +R0I PT C17 C18 180.00 5.0 +R0I PT C17 H23 180.00 5.0 +R0I PT C18 C17 180.00 5.0 +R0I PT C18 H24 180.00 5.0 +R0I PT CP H14 109.47 5.0 +R0I PT CP H15 109.47 5.0 +R0I PT CP H16 109.47 5.0 +R0I N10 C10 C6A 122.380 1.50 +R0I N10 C10 C1A 118.453 1.50 +R0I C6A C10 C1A 119.168 1.50 +R0I N2 C11 N3 105.630 3.00 +R0I C12 C13 N3 107.182 1.50 +R0I C12 C13 H1 126.800 1.50 +R0I N3 C13 H1 126.018 2.56 +R0I C3 C2 N1 121.659 1.50 +R0I C3 C2 C2A 120.983 1.50 +R0I N1 C2 C2A 117.358 1.50 +R0I C2 C3 C4 119.769 1.50 +R0I C2 C3 H2 119.839 1.50 +R0I C4 C3 H2 120.391 1.50 +R0I C3 C4 C4A 120.030 1.50 +R0I C3 C4 H3 120.126 1.50 +R0I C4A C4 H3 119.844 1.50 +R0I C6 C5 C4A 121.167 1.50 +R0I C6 C5 H4 119.635 1.50 +R0I C4A C5 H4 119.198 1.50 +R0I C5 C6 C6A 121.167 1.50 +R0I C5 C6 H5 119.635 1.50 +R0I C6A C6 H5 119.198 1.50 +R0I C9 C8 C7 119.769 1.50 +R0I C9 C8 H6 119.839 1.50 +R0I C7 C8 H6 120.391 1.50 +R0I C13 C12 N2 106.567 2.13 +R0I C13 C12 C19 126.689 3.00 +R0I N2 C12 C19 126.744 3.00 +R0I C9 C9A H7 109.746 1.51 +R0I C9 C9A H8 109.746 1.51 +R0I C9 C9A H9 109.746 1.51 +R0I H7 C9A H8 109.327 3.00 +R0I H7 C9A H9 109.327 3.00 +R0I H8 C9A H9 109.327 3.00 +R0I C8 C9 C9A 120.983 1.50 +R0I C8 C9 N10 121.659 1.50 +R0I C9A C9 N10 117.358 1.50 +R0I C8 C7 C6A 120.030 1.50 +R0I C8 C7 H10 120.126 1.50 +R0I C6A C7 H10 119.844 1.50 +R0I C10 N10 C9 118.821 1.50 +R0I C10 C6A C6 119.665 1.50 +R0I C10 C6A C7 117.340 1.50 +R0I C6 C6A C7 122.995 1.50 +R0I C10 C1A C4A 119.168 1.50 +R0I C10 C1A N1 118.453 1.50 +R0I C4A C1A N1 122.380 1.50 +R0I C4 C4A C5 122.995 1.50 +R0I C4 C4A C1A 117.340 1.50 +R0I C5 C4A C1A 119.665 1.50 +R0I C2 N1 C1A 118.821 1.50 +R0I C2 C2A H11 109.746 1.51 +R0I C2 C2A H12 109.746 1.51 +R0I C2 C2A H13 109.746 1.51 R0I H11 C2A H12 109.327 3.00 R0I H11 C2A H13 109.327 3.00 R0I H12 C2A H13 109.327 3.00 -R0I H14 CP H15 109.471 1.50 -R0I PT CP H15 109.471 1.50 -R0I H14 CP H16 109.471 1.50 -R0I PT CP H14 109.471 1.50 -R0I H15 CP H16 109.471 1.50 -R0I PT CP H16 109.471 1.50 -R0I C11 N2 C12 108.366 3.00 -R0I C11 N2 C14 125.295 2.19 -R0I C12 N2 C14 126.338 3.00 -R0I C11 N3 C13 108.028 1.75 -R0I C11 N3 C15 126.405 2.41 -R0I C13 N3 C15 125.567 3.00 -R0I N2 C14 H17 109.479 1.50 -R0I N2 C14 H18 109.479 1.50 -R0I N2 C14 H19 109.479 1.50 +R0I H14 CP H15 109.471 3.00 +R0I H14 CP H16 109.471 3.00 +R0I H15 CP H16 109.471 3.00 +R0I C11 N2 C12 109.364 3.00 +R0I C11 N2 C14 125.114 3.00 +R0I C12 N2 C14 125.522 1.70 +R0I C11 N3 C13 111.257 3.00 +R0I C11 N3 C15 124.716 3.00 +R0I C13 N3 C15 124.026 1.61 +R0I N2 C14 H17 109.662 2.91 +R0I N2 C14 H18 109.662 2.91 +R0I N2 C14 H19 109.662 2.91 R0I H17 C14 H18 109.447 1.93 R0I H17 C14 H19 109.447 1.93 R0I H18 C14 H19 109.447 1.93 -R0I N3 C15 H20 109.482 1.50 -R0I N3 C15 H21 109.482 1.50 -R0I N3 C15 H22 109.482 1.50 +R0I N3 C15 H20 109.806 3.00 +R0I N3 C15 H21 109.806 3.00 +R0I N3 C15 H22 109.806 3.00 R0I H20 C15 H21 109.447 1.93 R0I H20 C15 H22 109.447 1.93 R0I H21 C15 H22 109.447 1.93 -R0I C18 C17 H23 120.576 3.00 -R0I PT C17 H23 195.000 3.00 -R0I C17 C18 H24 120.576 3.00 -R0I PT C18 H24 195.000 3.00 +R0I C18 C17 H23 140.377 3.00 +R0I C17 C18 H24 140.377 3.00 R0I C12 C19 C20 129.677 3.00 R0I C12 C19 N6 123.153 3.00 R0I C20 C19 N6 107.170 3.00 @@ -321,17 +322,21 @@ R0I C19 N6 H28 127.709 3.00 R0I N4 N6 H28 122.969 3.00 R0I N6 N4 N5 106.711 1.50 R0I C20 N5 N4 107.751 1.50 -R0I C11 PT N10 90.0 5.0 -R0I C11 PT C17 90.0 5.0 -R0I C11 PT C18 90.0 5.0 -R0I C11 PT N1 90.0 5.0 -R0I C11 PT CP 180.0 5.0 -R0I PT C17 C18 45.0 5.0 -R0I PT C18 C17 45.0 5.0 -R0I N10 PT CP 90.0 5.0 -R0I C17 PT CP 90.0 5.0 -R0I C18 PT CP 90.0 5.0 -R0I N1 PT CP 90.0 5.0 +R0I C11 PT N1 88.6 6.596 +R0I C11 PT N10 88.6 6.596 +R0I C11 PT C17 91.459 5.734 +R0I C11 PT C18 91.459 5.734 +R0I C11 PT CP 179.999 7.946 +R0I N1 PT N10 85.609 7.163 +R0I N1 PT C17 92.416 5.964 +R0I N1 PT C18 180.0 6.981 +R0I N1 PT CP 88.6 6.596 +R0I N10 PT C17 180.0 6.981 +R0I N10 PT C18 92.416 5.964 +R0I N10 PT CP 88.6 6.596 +R0I C17 PT C18 89.51 4.567 +R0I C17 PT CP 91.459 5.734 +R0I C18 PT CP 91.459 5.734 loop_ _chem_comp_tor.comp_id @@ -346,130 +351,165 @@ _chem_comp_tor.period R0I const_21 C6A C10 N10 C9 0.000 0.0 1 R0I const_sp2_sp2_1 N10 C10 C6A C7 0.000 0.0 1 R0I const_sp2_sp2_4 C1A C10 C6A C6 0.000 0.0 1 -R0I const_82 C6A C10 C1A C4A 0.000 0.0 1 -R0I const_85 N10 C10 C1A N1 0.000 0.0 1 -R0I sp2_sp3_7 C8 C9 C9A H7 150.000 10.0 6 -R0I const_25 C8 C9 N10 C10 0.000 0.0 1 -R0I const_37 C10 C6A C7 C8 0.000 0.0 1 -R0I const_40 C6 C6A C7 H10 0.000 0.0 1 +R0I const_72 C6A C10 C1A C4A 0.000 0.0 1 +R0I const_75 N10 C10 C1A N1 0.000 0.0 1 +R0I sp2_sp3_7 C8 C9 C9A H7 150.000 20.0 6 +R0I const_23 C8 C9 N10 C10 0.000 0.0 1 +R0I const_33 C10 C6A C7 C8 0.000 0.0 1 +R0I const_36 C6 C6A C7 H10 0.000 0.0 1 R0I const_17 C10 C1A C4A C5 0.000 0.0 1 R0I const_20 N1 C1A C4A C4 0.000 0.0 1 -R0I const_78 C4A C1A N1 C2 0.000 0.0 1 -R0I const_41 N3 C11 N2 C12 0.000 0.0 1 -R0I const_86 N2 C11 N3 C13 0.000 0.0 1 -R0I sp2_sp3_13 C11 N2 C14 H17 150.000 10.0 6 -R0I sp2_sp3_19 C11 N3 C15 H20 150.000 10.0 6 -R0I sp2_sp2_98 H23 C17 C18 H24 180.000 5 2 -R0I const_57 N6 C19 C20 N5 0.000 0.0 1 -R0I const_60 C12 C19 C20 H27 0.000 0.0 1 -R0I const_102 C20 C19 N6 N4 0.000 0.0 1 -R0I const_105 C12 C19 N6 H28 0.000 0.0 1 -R0I const_61 C19 C20 N5 N4 0.000 0.0 1 -R0I const_64 N5 N4 N6 C19 0.000 0.0 1 -R0I const_63 N6 N4 N5 C20 0.000 0.0 1 -R0I const_53 C12 C13 N3 C11 0.000 0.0 1 -R0I const_56 H1 C13 N3 C15 0.000 0.0 1 -R0I const_49 N2 C12 C13 N3 0.000 0.0 1 -R0I const_52 C19 C12 C13 H1 0.000 0.0 1 -R0I const_90 C3 C2 N1 C1A 0.000 0.0 1 -R0I sp2_sp3_1 C3 C2 C2A H11 150.000 10.0 6 -R0I const_66 N1 C2 C3 C4 0.000 0.0 1 -R0I const_69 C2A C2 C3 H2 0.000 0.0 1 -R0I const_70 C2 C3 C4 C4A 0.000 0.0 1 -R0I const_73 H2 C3 C4 H3 0.000 0.0 1 -R0I const_74 C3 C4 C4A C1A 0.000 0.0 1 -R0I const_77 H3 C4 C4A C5 0.000 0.0 1 +R0I const_70 C4A C1A N1 C2 0.000 0.0 1 +R0I other_tor_2 N3 C11 N2 C14 180.000 20.0 1 +R0I other_tor_4 N2 C11 N3 C15 180.000 20.0 1 +R0I sp2_sp3_13 C11 N2 C14 H17 150.000 20.0 6 +R0I sp2_sp3_19 C11 N3 C15 H20 150.000 20.0 6 +R0I other_tor_5 H23 C17 C18 H24 180.000 20.0 1 +R0I const_49 N6 C19 C20 N5 0.000 0.0 1 +R0I const_52 C12 C19 C20 H27 0.000 0.0 1 +R0I const_82 C20 C19 N6 N4 0.000 0.0 1 +R0I const_85 C12 C19 N6 H28 0.000 0.0 1 +R0I const_53 C19 C20 N5 N4 0.000 0.0 1 +R0I const_56 N5 N4 N6 C19 0.000 0.0 1 +R0I const_55 N6 N4 N5 C20 0.000 0.0 1 +R0I sp2_sp2_45 C12 C13 N3 C11 0.000 5.0 1 +R0I sp2_sp2_48 H1 C13 N3 C15 0.000 5.0 1 +R0I sp2_sp2_41 N2 C12 C13 N3 0.000 5.0 1 +R0I sp2_sp2_44 C19 C12 C13 H1 0.000 5.0 1 +R0I const_76 C3 C2 N1 C1A 0.000 0.0 1 +R0I sp2_sp3_1 C3 C2 C2A H11 150.000 20.0 6 +R0I const_58 N1 C2 C3 C4 0.000 0.0 1 +R0I const_61 C2A C2 C3 H2 0.000 0.0 1 +R0I const_62 C2 C3 C4 C4A 0.000 0.0 1 +R0I const_65 H2 C3 C4 H3 0.000 0.0 1 +R0I const_66 C3 C4 C4A C1A 0.000 0.0 1 +R0I const_69 H3 C4 C4A C5 0.000 0.0 1 R0I const_13 C1A C4A C5 C6 0.000 0.0 1 R0I const_16 C4 C4A C5 H4 0.000 0.0 1 R0I const_sp2_sp2_9 C4A C5 C6 C6A 0.000 0.0 1 R0I const_12 H4 C5 C6 H5 0.000 0.0 1 R0I const_sp2_sp2_5 C5 C6 C6A C10 0.000 0.0 1 R0I const_sp2_sp2_8 H5 C6 C6A C7 0.000 0.0 1 -R0I const_29 C7 C8 C9 N10 0.000 0.0 1 -R0I const_32 H6 C8 C9 C9A 0.000 0.0 1 -R0I const_33 C6A C7 C8 C9 0.000 0.0 1 -R0I const_36 H10 C7 C8 H6 0.000 0.0 1 -R0I const_45 C13 C12 N2 C11 0.000 0.0 1 -R0I const_48 C19 C12 N2 C14 0.000 0.0 1 -R0I sp2_sp2_94 C13 C12 C19 C20 180.000 20 2 -R0I sp2_sp2_97 N2 C12 C19 N6 180.000 20 2 +R0I const_25 C7 C8 C9 N10 0.000 0.0 1 +R0I const_28 H6 C8 C9 C9A 0.000 0.0 1 +R0I const_29 C6A C7 C8 C9 0.000 0.0 1 +R0I const_32 H10 C7 C8 H6 0.000 0.0 1 +R0I sp2_sp2_37 C13 C12 N2 C11 0.000 5.0 1 +R0I sp2_sp2_40 C19 C12 N2 C14 0.000 5.0 1 +R0I sp2_sp2_78 C13 C12 C19 C20 180.000 5.0 2 +R0I sp2_sp2_81 N2 C12 C19 N6 180.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -R0I plan-1 C10 0.020 -R0I plan-1 C1A 0.020 -R0I plan-1 C4 0.020 -R0I plan-1 C4A 0.020 -R0I plan-1 C5 0.020 -R0I plan-1 C6 0.020 -R0I plan-1 C6A 0.020 -R0I plan-1 C7 0.020 -R0I plan-1 H4 0.020 -R0I plan-1 H5 0.020 -R0I plan-1 N1 0.020 -R0I plan-1 N10 0.020 -R0I plan-2 C10 0.020 -R0I plan-2 C1A 0.020 -R0I plan-2 C2 0.020 -R0I plan-2 C2A 0.020 -R0I plan-2 C3 0.020 -R0I plan-2 C4 0.020 -R0I plan-2 C4A 0.020 -R0I plan-2 C5 0.020 -R0I plan-2 H2 0.020 -R0I plan-2 H3 0.020 -R0I plan-2 N1 0.020 -R0I plan-3 C11 0.020 -R0I plan-3 C12 0.020 -R0I plan-3 C13 0.020 -R0I plan-3 C14 0.020 -R0I plan-3 C15 0.020 -R0I plan-3 C19 0.020 -R0I plan-3 H1 0.020 -R0I plan-3 N2 0.020 -R0I plan-3 N3 0.020 -R0I plan-4 C12 0.020 -R0I plan-4 C19 0.020 -R0I plan-4 C20 0.020 -R0I plan-4 H27 0.020 -R0I plan-4 H28 0.020 -R0I plan-4 N4 0.020 -R0I plan-4 N5 0.020 -R0I plan-4 N6 0.020 -R0I plan-5 C7 0.020 -R0I plan-5 C8 0.020 -R0I plan-5 C9 0.020 -R0I plan-5 H6 0.020 -R0I plan-6 C8 0.020 -R0I plan-6 C9 0.020 -R0I plan-6 C9A 0.020 -R0I plan-6 N10 0.020 -R0I plan-7 C6A 0.020 -R0I plan-7 C7 0.020 -R0I plan-7 C8 0.020 -R0I plan-7 H10 0.020 -R0I plan-8 C10 0.020 -R0I plan-8 C9 0.020 -R0I plan-8 N10 0.020 -R0I plan-9 PT 0.020 -R0I plan-9 C17 0.020 -R0I plan-9 C18 0.020 -R0I plan-9 H23 0.020 -R0I plan-10 PT 0.020 -R0I plan-10 C17 0.020 -R0I plan-10 C18 0.020 -R0I plan-10 H24 0.020 +R0I plan-1 C10 0.020 +R0I plan-1 C1A 0.020 +R0I plan-1 C6 0.020 +R0I plan-1 C6A 0.020 +R0I plan-1 C7 0.020 +R0I plan-1 C8 0.020 +R0I plan-1 C9 0.020 +R0I plan-1 C9A 0.020 +R0I plan-1 H10 0.020 +R0I plan-1 H6 0.020 +R0I plan-1 N10 0.020 +R0I plan-2 C10 0.020 +R0I plan-2 C1A 0.020 +R0I plan-2 C4 0.020 +R0I plan-2 C4A 0.020 +R0I plan-2 C5 0.020 +R0I plan-2 C6 0.020 +R0I plan-2 C6A 0.020 +R0I plan-2 C7 0.020 +R0I plan-2 H4 0.020 +R0I plan-2 H5 0.020 +R0I plan-2 N1 0.020 +R0I plan-2 N10 0.020 +R0I plan-3 C10 0.020 +R0I plan-3 C1A 0.020 +R0I plan-3 C2 0.020 +R0I plan-3 C2A 0.020 +R0I plan-3 C3 0.020 +R0I plan-3 C4 0.020 +R0I plan-3 C4A 0.020 +R0I plan-3 C5 0.020 +R0I plan-3 H2 0.020 +R0I plan-3 H3 0.020 +R0I plan-3 N1 0.020 +R0I plan-4 C12 0.020 +R0I plan-4 C19 0.020 +R0I plan-4 C20 0.020 +R0I plan-4 H27 0.020 +R0I plan-4 H28 0.020 +R0I plan-4 N4 0.020 +R0I plan-4 N5 0.020 +R0I plan-4 N6 0.020 +R0I plan-5 C12 0.020 +R0I plan-5 C13 0.020 +R0I plan-5 H1 0.020 +R0I plan-5 N3 0.020 +R0I plan-6 C12 0.020 +R0I plan-6 C13 0.020 +R0I plan-6 C19 0.020 +R0I plan-6 N2 0.020 +R0I plan-7 C11 0.020 +R0I plan-7 C12 0.020 +R0I plan-7 C14 0.020 +R0I plan-7 N2 0.020 +R0I plan-8 C11 0.020 +R0I plan-8 C13 0.020 +R0I plan-8 C15 0.020 +R0I plan-8 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +R0I ring-1 C10 YES +R0I ring-1 C8 YES +R0I ring-1 C9 YES +R0I ring-1 C7 YES +R0I ring-1 N10 YES +R0I ring-1 C6A YES +R0I ring-2 C10 YES +R0I ring-2 C5 YES +R0I ring-2 C6 YES +R0I ring-2 C6A YES +R0I ring-2 C1A YES +R0I ring-2 C4A YES +R0I ring-3 C2 YES +R0I ring-3 C3 YES +R0I ring-3 C4 YES +R0I ring-3 C1A YES +R0I ring-3 C4A YES +R0I ring-3 N1 YES +R0I ring-4 C11 NO +R0I ring-4 C13 NO +R0I ring-4 C12 NO +R0I ring-4 N2 NO +R0I ring-4 N3 NO +R0I ring-5 C19 YES +R0I ring-5 C20 YES +R0I ring-5 N6 YES +R0I ring-5 N4 YES +R0I ring-5 N5 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R0I acedrg 289 "dictionary generator" +R0I acedrg_database 12 "data source" +R0I rdkit 2019.09.1 "Chemoinformatics tool" +R0I servalcat 0.4.62 'optimization tool' loop_ _pdbx_chem_comp_description_generator.comp_id _pdbx_chem_comp_description_generator.program_name _pdbx_chem_comp_description_generator.program_version _pdbx_chem_comp_description_generator.descriptor -R0I acedrg 277 "dictionary generator" -R0I acedrg_database 12 "data source" -R0I rdkit 2019.09.1 "Chemoinformatics tool" -R0I refmac5 5.8.0425 "optimization tool" -R0I servalcat 0.4.49 'optimization tool' +R0I servalcat 0.4.62 'optimization tool' diff --git a/r/R1C.cif b/r/R1C.cif index 234da0d93..052ac4524 100644 --- a/r/R1C.cif +++ b/r/R1C.cif @@ -7,89 +7,90 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -R1C R1C '"bis(2,2'-bipyridine-kappa~2~N~1~,N~' NON-POLYMER 71 45 . +R1C R1C "bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)[chrysene-5,6-diiminato(2-)-kappa~2~N,N']rhodium(4+)" NON-POLYMER 70 44 . data_comp_R1C loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -R1C H20 H H 0.000 -0.001 0.003 0.000 -R1C C20 C CR16 0.000 0.363 -1.016 -0.031 -R1C C19 C CR16 0.000 1.188 -1.403 -1.086 -R1C H19 H H 0.000 1.484 -0.666 -1.822 -R1C C18 C CR16 0.000 1.638 -2.706 -1.219 -R1C H18 H H 0.000 2.230 -3.024 -2.068 -R1C C17 C CR16 0.000 1.282 -3.591 -0.187 -R1C H17 H H 0.000 1.617 -4.621 -0.204 -R1C C16 C CR6 0.000 0.494 -3.119 0.853 -R1C C15 C CR6 0.000 0.038 -3.997 1.955 -R1C C14 C CR16 0.000 0.292 -5.360 2.006 -R1C H14 H H 0.000 0.845 -5.841 1.210 -R1C C13 C CR16 0.000 -0.170 -6.107 3.090 -R1C H13 H H 0.000 0.038 -7.165 3.186 -R1C C12 C CR16 0.000 -0.915 -5.413 4.043 -R1C H12 H H 0.000 -1.316 -5.938 4.901 -R1C C11 C CR16 0.000 -1.145 -4.049 3.896 -R1C H11 H H 0.000 -1.737 -3.547 4.651 -R1C N3 N NT 1.000 -0.675 -3.316 2.871 -R1C N4 N NR6 1.000 0.001 -1.865 0.950 -R1C RH RH RH 0.000 -1.166 -1.639 2.333 -R1C N2 N NR6 1.000 0.193 -0.791 3.243 -R1C C10 C CR16 0.000 1.480 -0.650 2.860 -R1C H10 H H 0.000 1.877 -1.332 2.119 -R1C C9 C CR16 0.000 2.319 0.332 3.374 -R1C H9 H H 0.000 3.297 0.483 2.934 -R1C C8 C CR16 0.000 1.919 1.125 4.448 -R1C H8 H H 0.000 2.573 1.866 4.891 -R1C C7 C CR16 0.000 0.623 0.902 4.917 -R1C H7 H H 0.000 0.238 1.484 5.746 -R1C C6 C CR6 0.000 -0.175 -0.072 4.315 -R1C C5 C CR6 0.000 -1.488 -0.579 4.785 -R1C C4 C CR16 0.000 -2.064 -0.173 6.007 -R1C H4 H H 0.000 -1.555 0.515 6.670 -R1C C3 C CR16 0.000 -3.313 -0.695 6.324 -R1C H3 H H 0.000 -3.790 -0.413 7.255 -R1C C2 C CR16 0.000 -3.954 -1.571 5.462 -R1C H2 H H 0.000 -4.927 -1.985 5.699 -R1C C1 C CR16 0.000 -3.288 -1.898 4.269 -R1C H1 H H 0.000 -3.784 -2.570 3.579 -R1C N1 N NR6 1.000 -2.069 -1.426 3.928 -R1C N6 N N 0.000 -2.714 -2.277 1.620 -R1C C22 C CR6 0.000 -3.370 -1.447 0.780 -R1C C23 C CR66 0.000 -4.576 -1.738 -0.037 -R1C C32 C CR66 0.000 -5.171 -0.641 -0.679 -R1C C33 C CR66 0.000 -4.613 0.751 -0.554 -R1C C38 C CR66 0.000 -3.487 1.013 0.244 -R1C C37 C CR16 0.000 -2.882 2.274 0.119 -R1C H37 H H 0.000 -1.934 2.450 0.611 -R1C C36 C CR16 0.000 -3.462 3.306 -0.620 -R1C H36 H H 0.000 -3.074 4.315 -0.551 -R1C C35 C CR16 0.000 -4.544 3.021 -1.444 -R1C H35 H H 0.000 -4.934 3.767 -2.126 -R1C C34 C CR16 0.000 -5.110 1.762 -1.371 -R1C H34 H H 0.000 -5.981 1.552 -1.979 -R1C C21 C CR6 0.000 -2.851 -0.045 0.895 -R1C N5 N N 0.000 -1.788 -0.041 1.721 -R1C C31 C CR16 0.000 -6.395 -0.827 -1.315 -R1C H31 H H 0.000 -6.818 0.000 -1.871 -R1C C30 C CR16 0.000 -7.103 -2.026 -1.270 -R1C H30 H H 0.000 -8.086 -2.112 -1.718 -R1C C29 C CR66 0.000 -6.507 -3.113 -0.630 -R1C C24 C CR66 0.000 -5.270 -2.954 -0.021 -R1C C28 C CR16 0.000 -7.249 -4.290 -0.573 -R1C H28 H H 0.000 -8.168 -4.379 -1.138 -R1C C27 C CR16 0.000 -6.810 -5.346 0.206 -R1C H27 H H 0.000 -7.399 -6.249 0.312 -R1C C26 C CR16 0.000 -5.586 -5.204 0.846 -R1C H26 H H 0.000 -5.220 -6.032 1.441 -R1C C25 C CR16 0.000 -4.815 -4.069 0.766 -R1C H25 H H 0.000 -3.871 -4.014 1.293 +R1C RH RH RH RH 2.00 -4.055 -3.512 0.098 +R1C N5 N5 N NSP -1 -3.653 -1.736 1.014 +R1C N6 N6 N NSP -1 -2.266 -3.025 -0.749 +R1C C21 C21 C CR6 0 -2.441 -1.169 0.633 +R1C C22 C22 C CR6 0 -1.692 -1.839 -0.312 +R1C C23 C23 C CR66 0 -0.428 -1.324 -0.773 +R1C C24 C24 C CR66 0 0.431 -1.993 -1.792 +R1C C25 C25 C CR16 0 0.127 -3.213 -2.443 +R1C C26 C26 C CR16 0 0.961 -3.775 -3.376 +R1C C27 C27 C CR16 0 2.158 -3.149 -3.719 +R1C C28 C28 C CR16 0 2.496 -1.982 -3.127 +R1C C29 C29 C CR66 0 1.655 -1.381 -2.164 +R1C C30 C30 C CR16 0 2.052 -0.154 -1.572 +R1C C31 C31 C CR16 0 1.293 0.469 -0.647 +R1C C32 C32 C CR66 0 0.039 -0.059 -0.201 +R1C C33 C33 C CR66 0 -0.771 0.630 0.798 +R1C C34 C34 C CR16 0 -0.408 1.856 1.409 +R1C C35 C35 C CR16 0 -1.202 2.465 2.344 +R1C C36 C36 C CR16 0 -2.414 1.889 2.728 +R1C C37 C37 C CR16 0 -2.814 0.716 2.174 +R1C C38 C38 C CR66 0 -2.015 0.053 1.201 +R1C N1 N1 N NRD6 1 -5.163 -2.524 -1.350 +R1C N2 N2 N NRD6 1 -5.952 -3.636 0.890 +R1C N3 N3 N NRD6 1 -4.062 -5.378 -0.773 +R1C N4 N4 N NRD6 1 -3.078 -4.636 1.542 +R1C C1 C1 C CR16 0 -4.696 -2.007 -2.500 +R1C C2 C2 C CR16 0 -5.476 -1.327 -3.403 +R1C C3 C3 C CR16 0 -6.808 -1.167 -3.122 +R1C C4 C4 C CR16 0 -7.321 -1.685 -1.952 +R1C C5 C5 C CR6 0 -6.473 -2.369 -1.076 +R1C C6 C6 C CR6 0 -6.916 -2.974 0.219 +R1C C7 C7 C CR16 0 -8.212 -2.867 0.730 +R1C C8 C8 C CR16 0 -8.512 -3.462 1.938 +R1C C9 C9 C CR16 0 -7.533 -4.141 2.615 +R1C C10 C10 C CR16 0 -6.279 -4.206 2.060 +R1C C11 C11 C CR16 0 -4.556 -5.676 -1.985 +R1C C12 C12 C CR16 0 -4.402 -6.900 -2.590 +R1C C13 C13 C CR16 0 -3.713 -7.877 -1.920 +R1C C14 C14 C CR16 0 -3.196 -7.606 -0.671 +R1C C15 C15 C CR6 0 -3.393 -6.342 -0.109 +R1C C16 C16 C CR6 0 -2.874 -5.931 1.233 +R1C C17 C17 C CR16 0 -2.244 -6.800 2.128 +R1C C18 C18 C CR16 0 -1.810 -6.318 3.345 +R1C C19 C19 C CR16 0 -2.011 -4.999 3.657 +R1C C20 C20 C CR16 0 -2.643 -4.199 2.736 +R1C H25 H25 H H 0 -0.666 -3.662 -2.240 +R1C H26 H26 H H 0 0.722 -4.591 -3.787 +R1C H27 H27 H H 0 2.730 -3.539 -4.361 +R1C H28 H28 H H 0 3.307 -1.558 -3.360 +R1C H30 H30 H H 0 2.874 0.236 -1.835 +R1C H31 H31 H H 0 1.612 1.285 -0.291 +R1C H34 H34 H H 0 0.402 2.274 1.177 +R1C H35 H35 H H 0 -0.928 3.281 2.731 +R1C H36 H36 H H 0 -2.956 2.316 3.373 +R1C H37 H37 H H 0 -3.634 0.340 2.445 +R1C H1 H1 H H 0 -3.782 -2.116 -2.697 +R1C H2 H2 H H 0 -5.104 -0.980 -4.196 +R1C H3 H3 H H 0 -7.369 -0.705 -3.723 +R1C H4 H4 H H 0 -8.235 -1.580 -1.755 +R1C H7 H7 H H 0 -8.880 -2.400 0.260 +R1C H8 H8 H H 0 -9.383 -3.400 2.293 +R1C H9 H9 H H 0 -7.716 -4.555 3.443 +R1C H10 H10 H H 0 -5.607 -4.673 2.527 +R1C H11 H11 H H 0 -5.029 -5.005 -2.447 +R1C H12 H12 H H 0 -4.764 -7.063 -3.446 +R1C H13 H13 H H 0 -3.592 -8.728 -2.309 +R1C H14 H14 H H 0 -2.722 -8.273 -0.206 +R1C H17 H17 H H 0 -2.108 -7.705 1.908 +R1C H18 H18 H H 0 -1.379 -6.892 3.957 +R1C H19 H19 H H 0 -1.723 -4.648 4.483 +R1C H20 H20 H H 0 -2.780 -3.294 2.955 loop_ _chem_comp_tree.comp_id @@ -98,178 +99,254 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type R1C H20 n/a C20 START -R1C C20 H20 N4 . +R1C C20 H20 N4 . R1C C19 C20 C18 . -R1C H19 C19 . . +R1C H19 C19 . . R1C C18 C19 C17 . -R1C H18 C18 . . +R1C H18 C18 . . R1C C17 C18 C16 . -R1C H17 C17 . . +R1C H17 C17 . . R1C C16 C17 C15 . -R1C C15 C16 N3 . +R1C C15 C16 N3 . R1C C14 C15 C13 . -R1C H14 C14 . . +R1C H14 C14 . . R1C C13 C14 C12 . -R1C H13 C13 . . +R1C H13 C13 . . R1C C12 C13 C11 . -R1C H12 C12 . . +R1C H12 C12 . . R1C C11 C12 H11 . -R1C H11 C11 . . -R1C N3 C15 . . -R1C N4 C20 RH . -R1C RH N4 N6 . -R1C N2 RH C10 . -R1C C10 N2 C9 . -R1C H10 C10 . . -R1C C9 C10 C8 . -R1C H9 C9 . . -R1C C8 C9 C7 . -R1C H8 C8 . . -R1C C7 C8 C6 . -R1C H7 C7 . . -R1C C6 C7 C5 . -R1C C5 C6 N1 . -R1C C4 C5 C3 . -R1C H4 C4 . . -R1C C3 C4 C2 . -R1C H3 C3 . . -R1C C2 C3 C1 . -R1C H2 C2 . . -R1C C1 C2 H1 . -R1C H1 C1 . . -R1C N1 C5 . . -R1C N6 RH C22 . -R1C C22 N6 C23 . +R1C H11 C11 . . +R1C N3 C15 . . +R1C N4 C20 RH . +R1C RH N4 N6 . +R1C N2 RH C10 . +R1C C10 N2 C9 . +R1C H10 C10 . . +R1C C9 C10 C8 . +R1C H9 C9 . . +R1C C8 C9 C7 . +R1C H8 C8 . . +R1C C7 C8 C6 . +R1C H7 C7 . . +R1C C6 C7 C5 . +R1C C5 C6 N1 . +R1C C4 C5 C3 . +R1C H4 C4 . . +R1C C3 C4 C2 . +R1C H3 C3 . . +R1C C2 C3 C1 . +R1C H2 C2 . . +R1C C1 C2 H1 . +R1C H1 C1 . . +R1C N1 C5 . . +R1C N6 RH C22 . +R1C C22 N6 C23 . R1C C23 C22 C32 . R1C C32 C23 C31 . R1C C33 C32 C38 . R1C C38 C33 C21 . R1C C37 C38 C36 . -R1C H37 C37 . . +R1C H37 C37 . . R1C C36 C37 C35 . -R1C H36 C36 . . +R1C H36 C36 . . R1C C35 C36 C34 . -R1C H35 C35 . . +R1C H35 C35 . . R1C C34 C35 H34 . -R1C H34 C34 . . -R1C C21 C38 N5 . -R1C N5 C21 . . +R1C H34 C34 . . +R1C C21 C38 N5 . +R1C N5 C21 . . R1C C31 C32 C30 . -R1C H31 C31 . . +R1C H31 C31 . . R1C C30 C31 C29 . -R1C H30 C30 . . +R1C H30 C30 . . R1C C29 C30 C28 . -R1C C24 C29 . . +R1C C24 C29 . . R1C C28 C29 C27 . -R1C H28 C28 . . +R1C H28 C28 . . R1C C27 C28 C26 . -R1C H27 C27 . . +R1C H27 C27 . . R1C C26 C27 C25 . -R1C H26 C26 . . +R1C H26 C26 . . R1C C25 C26 H25 . -R1C H25 C25 . END -R1C RH N5 . ADD -R1C RH N1 . ADD -R1C RH N3 . ADD -R1C C21 C22 . ADD -R1C C23 C24 . ADD -R1C C24 C25 . ADD -R1C C33 C34 . ADD -R1C N1 C1 . ADD -R1C N2 C6 . ADD -R1C N3 C11 . ADD -R1C N4 C16 . ADD +R1C H25 C25 . END +R1C RH N5 . ADD +R1C RH N1 . ADD +R1C RH N3 . ADD +R1C C21 C22 . ADD +R1C C23 C24 . ADD +R1C C24 C25 . ADD +R1C C33 C34 . ADD +R1C N1 C1 . ADD +R1C N2 C6 . ADD +R1C N3 C11 . ADD +R1C N4 C16 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R1C N5 N(C[6a]C[6a,6a]C[6a]) +R1C N6 N(C[6a]C[6a,6a]C[6a]) +R1C C21 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]N)(N){1|H<1>,4|C<3>} +R1C C22 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a,6a]N)(N){5|C<3>} +R1C C23 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])2(C[6a]C[6a]N){1|N<1>,2|H<1>,5|C<3>} +R1C C24 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){1|N<1>,3|H<1>,4|C<3>} +R1C C25 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +R1C C26 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +R1C C27 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +R1C C28 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +R1C C29 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>} +R1C C30 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,4|C<3>} +R1C C31 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a,6a]H)(H){5|C<3>} +R1C C32 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])2(C[6a]C[6a]H){1|N<1>,2|H<1>,5|C<3>} +R1C C33 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){1|N<1>,3|H<1>,4|C<3>} +R1C C34 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +R1C C35 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +R1C C36 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +R1C C37 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<1>,3|C<3>} +R1C C38 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|N<1>,2|H<1>,3|C<3>} +R1C N1 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +R1C N2 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +R1C N3 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +R1C N4 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +R1C C1 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +R1C C2 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +R1C C3 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +R1C C4 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +R1C C5 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +R1C C6 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +R1C C7 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +R1C C8 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +R1C C9 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +R1C C10 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +R1C C11 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +R1C C12 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +R1C C13 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +R1C C14 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +R1C C15 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +R1C C16 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +R1C C17 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +R1C C18 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +R1C C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +R1C C20 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +R1C H25 H(C[6a]C[6a,6a]C[6a]) +R1C H26 H(C[6a]C[6a]2) +R1C H27 H(C[6a]C[6a]2) +R1C H28 H(C[6a]C[6a,6a]C[6a]) +R1C H30 H(C[6a]C[6a,6a]C[6a]) +R1C H31 H(C[6a]C[6a,6a]C[6a]) +R1C H34 H(C[6a]C[6a,6a]C[6a]) +R1C H35 H(C[6a]C[6a]2) +R1C H36 H(C[6a]C[6a]2) +R1C H37 H(C[6a]C[6a,6a]C[6a]) +R1C H1 H(C[6a]C[6a]N[6a]) +R1C H2 H(C[6a]C[6a]2) +R1C H3 H(C[6a]C[6a]2) +R1C H4 H(C[6a]C[6a]2) +R1C H7 H(C[6a]C[6a]2) +R1C H8 H(C[6a]C[6a]2) +R1C H9 H(C[6a]C[6a]2) +R1C H10 H(C[6a]C[6a]N[6a]) +R1C H11 H(C[6a]C[6a]N[6a]) +R1C H12 H(C[6a]C[6a]2) +R1C H13 H(C[6a]C[6a]2) +R1C H14 H(C[6a]C[6a]2) +R1C H17 H(C[6a]C[6a]2) +R1C H18 H(C[6a]C[6a]2) +R1C H19 H(C[6a]C[6a]2) +R1C H20 H(C[6a]C[6a]N[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R1C C26 C27 double 1.390 0.020 1.390 0.020 -R1C C27 C28 single 1.390 0.020 1.390 0.020 -R1C C2 C3 double 1.390 0.020 1.390 0.020 -R1C C1 C2 single 1.390 0.020 1.390 0.020 -R1C C25 C26 single 1.390 0.020 1.390 0.020 -R1C C28 C29 double 1.390 0.020 1.390 0.020 -R1C C3 C4 single 1.390 0.020 1.390 0.020 -R1C C11 C12 double 1.390 0.020 1.390 0.020 -R1C C12 C13 single 1.390 0.020 1.390 0.020 -R1C N1 C1 double 1.337 0.020 1.337 0.020 -R1C C24 C25 double 1.390 0.020 1.390 0.020 -R1C C24 C29 single 1.490 0.020 1.490 0.020 -R1C C29 C30 single 1.390 0.020 1.390 0.020 -R1C N3 C11 single 1.405 0.020 1.405 0.020 -R1C C4 C5 double 1.390 0.020 1.390 0.020 -R1C C13 C14 double 1.390 0.020 1.390 0.020 -R1C C23 C24 single 1.490 0.020 1.490 0.020 -R1C C30 C31 double 1.390 0.020 1.390 0.020 -R1C N1 C5 single 1.410 0.020 1.410 0.020 -R1C RH N1 single 1.845 0.020 1.845 0.020 -R1C C5 C6 single 1.487 0.020 1.487 0.020 -R1C C22 N6 double 1.355 0.020 1.355 0.020 -R1C N6 RH single 1.819 0.020 1.819 0.020 -R1C N3 C15 double 1.405 0.020 1.405 0.020 -R1C RH N3 single 1.829 0.020 1.829 0.020 -R1C C23 C22 single 1.490 0.020 1.490 0.020 -R1C C32 C23 double 1.490 0.020 1.490 0.020 -R1C C14 C15 single 1.390 0.020 1.390 0.020 -R1C C31 C32 single 1.390 0.020 1.390 0.020 -R1C C21 C22 single 1.487 0.020 1.487 0.020 -R1C C33 C32 single 1.490 0.020 1.490 0.020 -R1C C15 C16 single 1.487 0.020 1.487 0.020 -R1C N2 RH single 1.842 0.020 1.842 0.020 -R1C RH N5 single 1.820 0.020 1.820 0.020 -R1C RH N4 single 1.824 0.020 1.824 0.020 -R1C N2 C6 double 1.337 0.020 1.337 0.020 -R1C C6 C7 single 1.390 0.020 1.390 0.020 -R1C N5 C21 double 1.355 0.020 1.355 0.020 -R1C C21 C38 single 1.490 0.020 1.490 0.020 -R1C C10 N2 single 1.337 0.020 1.337 0.020 -R1C C38 C33 double 1.490 0.020 1.490 0.020 -R1C C33 C34 single 1.390 0.020 1.390 0.020 -R1C C7 C8 double 1.390 0.020 1.390 0.020 -R1C C37 C38 single 1.390 0.020 1.390 0.020 -R1C N4 C16 double 1.337 0.020 1.337 0.020 -R1C C16 C17 single 1.390 0.020 1.390 0.020 -R1C C34 C35 double 1.390 0.020 1.390 0.020 -R1C N4 C20 single 1.337 0.020 1.337 0.020 -R1C C9 C10 double 1.390 0.020 1.390 0.020 -R1C C8 C9 single 1.390 0.020 1.390 0.020 -R1C C17 C18 double 1.390 0.020 1.390 0.020 -R1C C36 C37 double 1.390 0.020 1.390 0.020 -R1C C35 C36 single 1.390 0.020 1.390 0.020 -R1C C19 C20 double 1.390 0.020 1.390 0.020 -R1C C18 C19 single 1.390 0.020 1.390 0.020 -R1C H25 C25 single 1.082 0.013 0.975 0.010 -R1C H26 C26 single 1.082 0.013 0.975 0.010 -R1C H27 C27 single 1.082 0.013 0.975 0.010 -R1C H28 C28 single 1.082 0.013 0.975 0.010 -R1C H30 C30 single 1.082 0.013 0.975 0.010 -R1C H31 C31 single 1.082 0.013 0.975 0.010 -R1C H34 C34 single 1.082 0.013 0.975 0.010 -R1C H35 C35 single 1.082 0.013 0.975 0.010 -R1C H36 C36 single 1.082 0.013 0.975 0.010 -R1C H37 C37 single 1.082 0.013 0.975 0.010 -R1C H1 C1 single 1.082 0.013 0.975 0.010 -R1C H2 C2 single 1.082 0.013 0.975 0.010 -R1C H3 C3 single 1.082 0.013 0.975 0.010 -R1C H4 C4 single 1.082 0.013 0.975 0.010 -R1C H7 C7 single 1.082 0.013 0.975 0.010 -R1C H8 C8 single 1.082 0.013 0.975 0.010 -R1C H9 C9 single 1.082 0.013 0.975 0.010 -R1C H10 C10 single 1.082 0.013 0.975 0.010 -R1C H11 C11 single 1.082 0.013 0.975 0.010 -R1C H12 C12 single 1.082 0.013 0.975 0.010 -R1C H13 C13 single 1.082 0.013 0.975 0.010 -R1C H14 C14 single 1.082 0.013 0.975 0.010 -R1C H17 C17 single 1.082 0.013 0.975 0.010 -R1C H18 C18 single 1.082 0.013 0.975 0.010 -R1C H19 C19 single 1.082 0.013 0.975 0.010 -R1C C20 H20 single 1.082 0.013 0.975 0.010 +R1C N1 RH SINGLE n 2.05 0.04 2.05 0.04 +R1C N6 RH SINGLE n 2.05 0.04 2.05 0.04 +R1C N3 RH SINGLE n 2.05 0.04 2.05 0.04 +R1C RH N2 SINGLE n 2.05 0.04 2.05 0.04 +R1C RH N5 SINGLE n 2.05 0.04 2.05 0.04 +R1C RH N4 SINGLE n 2.05 0.04 2.05 0.04 +R1C C26 C27 DOUBLE y 1.402 0.0144 1.402 0.0144 +R1C C27 C28 SINGLE y 1.359 0.0134 1.359 0.0134 +R1C C2 C3 DOUBLE y 1.373 0.0140 1.373 0.0140 +R1C C1 C2 SINGLE y 1.376 0.0147 1.376 0.0147 +R1C C25 C26 SINGLE y 1.371 0.0100 1.371 0.0100 +R1C C28 C29 DOUBLE y 1.412 0.0100 1.412 0.0100 +R1C C3 C4 SINGLE y 1.379 0.0146 1.379 0.0146 +R1C C11 C12 SINGLE y 1.376 0.0147 1.376 0.0147 +R1C C12 C13 DOUBLE y 1.373 0.0140 1.373 0.0140 +R1C N1 C1 DOUBLE y 1.341 0.0174 1.341 0.0174 +R1C C24 C25 DOUBLE y 1.409 0.0100 1.409 0.0100 +R1C C24 C29 SINGLE y 1.415 0.0100 1.415 0.0100 +R1C C29 C30 SINGLE y 1.425 0.0117 1.425 0.0117 +R1C N3 C11 DOUBLE y 1.341 0.0174 1.341 0.0174 +R1C C4 C5 DOUBLE y 1.384 0.0155 1.384 0.0155 +R1C C13 C14 SINGLE y 1.379 0.0146 1.379 0.0146 +R1C C23 C24 SINGLE y 1.435 0.0200 1.435 0.0200 +R1C C30 C31 DOUBLE y 1.353 0.0100 1.353 0.0100 +R1C N1 C5 SINGLE y 1.344 0.0153 1.344 0.0153 +R1C C5 C6 SINGLE n 1.483 0.0121 1.483 0.0121 +R1C N6 C22 DOUBLE n 1.388 0.0200 1.388 0.0200 +R1C N3 C15 SINGLE y 1.344 0.0153 1.344 0.0153 +R1C C22 C23 SINGLE y 1.401 0.0200 1.401 0.0200 +R1C C23 C32 DOUBLE y 1.435 0.0200 1.435 0.0200 +R1C C14 C15 DOUBLE y 1.384 0.0155 1.384 0.0155 +R1C C31 C32 SINGLE y 1.427 0.0100 1.427 0.0100 +R1C C21 C22 SINGLE y 1.380 0.0149 1.380 0.0149 +R1C C32 C33 SINGLE y 1.450 0.0100 1.450 0.0100 +R1C C15 C16 SINGLE n 1.483 0.0121 1.483 0.0121 +R1C N2 C6 DOUBLE y 1.344 0.0153 1.344 0.0153 +R1C C6 C7 SINGLE y 1.384 0.0155 1.384 0.0155 +R1C N5 C21 DOUBLE n 1.388 0.0200 1.388 0.0200 +R1C C21 C38 SINGLE y 1.415 0.0134 1.415 0.0134 +R1C N2 C10 SINGLE y 1.341 0.0174 1.341 0.0174 +R1C C33 C38 DOUBLE y 1.428 0.0113 1.428 0.0113 +R1C C33 C34 SINGLE y 1.409 0.0100 1.409 0.0100 +R1C C7 C8 DOUBLE y 1.379 0.0146 1.379 0.0146 +R1C C37 C38 SINGLE y 1.421 0.0103 1.421 0.0103 +R1C N4 C16 DOUBLE y 1.344 0.0153 1.344 0.0153 +R1C C16 C17 SINGLE y 1.384 0.0155 1.384 0.0155 +R1C C34 C35 DOUBLE y 1.371 0.0100 1.371 0.0100 +R1C N4 C20 SINGLE y 1.341 0.0174 1.341 0.0174 +R1C C9 C10 DOUBLE y 1.376 0.0147 1.376 0.0147 +R1C C8 C9 SINGLE y 1.373 0.0140 1.373 0.0140 +R1C C17 C18 DOUBLE y 1.379 0.0146 1.379 0.0146 +R1C C36 C37 DOUBLE y 1.362 0.0128 1.362 0.0128 +R1C C35 C36 SINGLE y 1.402 0.0144 1.402 0.0144 +R1C C19 C20 DOUBLE y 1.376 0.0147 1.376 0.0147 +R1C C18 C19 SINGLE y 1.373 0.0140 1.373 0.0140 +R1C C25 H25 SINGLE n 1.085 0.0150 0.947 0.0200 +R1C C26 H26 SINGLE n 1.085 0.0150 0.944 0.0200 +R1C C27 H27 SINGLE n 1.085 0.0150 0.944 0.0200 +R1C C28 H28 SINGLE n 1.085 0.0150 0.944 0.0200 +R1C C30 H30 SINGLE n 1.085 0.0150 0.947 0.0200 +R1C C31 H31 SINGLE n 1.085 0.0150 0.952 0.0200 +R1C C34 H34 SINGLE n 1.085 0.0150 0.947 0.0200 +R1C C35 H35 SINGLE n 1.085 0.0150 0.944 0.0200 +R1C C36 H36 SINGLE n 1.085 0.0150 0.944 0.0200 +R1C C37 H37 SINGLE n 1.085 0.0150 0.943 0.0187 +R1C C1 H1 SINGLE n 1.085 0.0150 0.944 0.0200 +R1C C2 H2 SINGLE n 1.085 0.0150 0.943 0.0187 +R1C C3 H3 SINGLE n 1.085 0.0150 0.943 0.0195 +R1C C4 H4 SINGLE n 1.085 0.0150 0.944 0.0200 +R1C C7 H7 SINGLE n 1.085 0.0150 0.944 0.0200 +R1C C8 H8 SINGLE n 1.085 0.0150 0.943 0.0195 +R1C C9 H9 SINGLE n 1.085 0.0150 0.943 0.0187 +R1C C10 H10 SINGLE n 1.085 0.0150 0.944 0.0200 +R1C C11 H11 SINGLE n 1.085 0.0150 0.944 0.0200 +R1C C12 H12 SINGLE n 1.085 0.0150 0.943 0.0187 +R1C C13 H13 SINGLE n 1.085 0.0150 0.943 0.0195 +R1C C14 H14 SINGLE n 1.085 0.0150 0.944 0.0200 +R1C C17 H17 SINGLE n 1.085 0.0150 0.944 0.0200 +R1C C18 H18 SINGLE n 1.085 0.0150 0.943 0.0195 +R1C C19 H19 SINGLE n 1.085 0.0150 0.943 0.0187 +R1C C20 H20 SINGLE n 1.085 0.0150 0.944 0.0200 loop_ _chem_comp_angle.comp_id @@ -278,149 +355,149 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -R1C H20 C20 C19 120.000 3.000 -R1C H20 C20 N4 120.000 3.000 -R1C C19 C20 N4 120.000 3.000 -R1C C20 C19 H19 120.000 3.000 -R1C C20 C19 C18 120.000 3.000 -R1C H19 C19 C18 120.000 3.000 -R1C C19 C18 H18 120.000 3.000 -R1C C19 C18 C17 120.000 3.000 -R1C H18 C18 C17 120.000 3.000 -R1C C18 C17 H17 120.000 3.000 -R1C C18 C17 C16 120.000 3.000 -R1C H17 C17 C16 120.000 3.000 -R1C C17 C16 C15 120.000 3.000 -R1C C17 C16 N4 120.000 3.000 -R1C C15 C16 N4 120.000 3.000 -R1C C16 C15 C14 120.000 3.000 -R1C C16 C15 N3 120.000 3.000 -R1C C14 C15 N3 120.000 3.000 -R1C C15 C14 H14 120.000 3.000 -R1C C15 C14 C13 120.000 3.000 -R1C H14 C14 C13 120.000 3.000 -R1C C14 C13 H13 120.000 3.000 -R1C C14 C13 C12 120.000 3.000 -R1C H13 C13 C12 120.000 3.000 -R1C C13 C12 H12 120.000 3.000 -R1C C13 C12 C11 120.000 3.000 -R1C H12 C12 C11 120.000 3.000 -R1C C12 C11 H11 120.000 3.000 -R1C C12 C11 N3 120.000 3.000 -R1C H11 C11 N3 120.000 3.000 -R1C C15 N3 RH 109.500 3.000 -R1C C15 N3 C11 109.500 3.000 -R1C RH N3 C11 109.500 3.000 -R1C C20 N4 RH 120.000 3.000 -R1C C20 N4 C16 120.000 3.000 -R1C RH N4 C16 120.000 3.000 -R1C N4 RH N2 90.000 3.000 -R1C N4 RH N6 90.000 3.000 -R1C N4 RH N5 90.000 3.000 -R1C N4 RH N1 180.000 3.000 -R1C N4 RH N3 90.000 3.000 -R1C N2 RH N6 180.000 3.000 -R1C N5 RH N1 90.000 3.000 -R1C N5 RH N3 180.000 3.000 -R1C N1 RH N3 90.000 3.000 -R1C N2 RH N5 90.000 3.000 -R1C N6 RH N5 90.000 3.000 -R1C N2 RH N1 90.000 3.000 -R1C N6 RH N1 90.000 3.000 -R1C N2 RH N3 90.000 3.000 -R1C N6 RH N3 90.000 3.000 -R1C RH N2 C10 120.000 3.000 -R1C RH N2 C6 120.000 3.000 -R1C C10 N2 C6 120.000 3.000 -R1C N2 C10 H10 120.000 3.000 -R1C N2 C10 C9 120.000 3.000 -R1C H10 C10 C9 120.000 3.000 -R1C C10 C9 H9 120.000 3.000 -R1C C10 C9 C8 120.000 3.000 -R1C H9 C9 C8 120.000 3.000 -R1C C9 C8 H8 120.000 3.000 -R1C C9 C8 C7 120.000 3.000 -R1C H8 C8 C7 120.000 3.000 -R1C C8 C7 H7 120.000 3.000 -R1C C8 C7 C6 120.000 3.000 -R1C H7 C7 C6 120.000 3.000 -R1C C7 C6 C5 120.000 3.000 -R1C C7 C6 N2 120.000 3.000 -R1C C5 C6 N2 120.000 3.000 -R1C C6 C5 C4 120.000 3.000 -R1C C6 C5 N1 120.000 3.000 -R1C C4 C5 N1 120.000 3.000 -R1C C5 C4 H4 120.000 3.000 -R1C C5 C4 C3 120.000 3.000 -R1C H4 C4 C3 120.000 3.000 -R1C C4 C3 H3 120.000 3.000 -R1C C4 C3 C2 120.000 3.000 -R1C H3 C3 C2 120.000 3.000 -R1C C3 C2 H2 120.000 3.000 -R1C C3 C2 C1 120.000 3.000 -R1C H2 C2 C1 120.000 3.000 -R1C C2 C1 H1 120.000 3.000 -R1C C2 C1 N1 120.000 3.000 -R1C H1 C1 N1 120.000 3.000 -R1C C5 N1 RH 120.000 3.000 -R1C C5 N1 C1 120.000 3.000 -R1C RH N1 C1 120.000 3.000 -R1C RH N6 C22 120.000 3.000 -R1C N6 C22 C23 120.000 3.000 -R1C N6 C22 C21 120.000 3.000 -R1C C23 C22 C21 120.000 3.000 -R1C C22 C23 C32 120.000 3.000 -R1C C22 C23 C24 120.000 3.000 -R1C C32 C23 C24 120.000 3.000 -R1C C23 C32 C33 120.000 3.000 -R1C C23 C32 C31 120.000 3.000 -R1C C33 C32 C31 120.000 3.000 -R1C C32 C33 C38 120.000 3.000 -R1C C32 C33 C34 120.000 3.000 -R1C C38 C33 C34 120.000 3.000 -R1C C33 C38 C37 120.000 3.000 -R1C C33 C38 C21 120.000 3.000 -R1C C37 C38 C21 120.000 3.000 -R1C C38 C37 H37 120.000 3.000 -R1C C38 C37 C36 120.000 3.000 -R1C H37 C37 C36 120.000 3.000 -R1C C37 C36 H36 120.000 3.000 -R1C C37 C36 C35 120.000 3.000 -R1C H36 C36 C35 120.000 3.000 -R1C C36 C35 H35 120.000 3.000 -R1C C36 C35 C34 120.000 3.000 -R1C H35 C35 C34 120.000 3.000 -R1C C35 C34 H34 120.000 3.000 -R1C C35 C34 C33 120.000 3.000 -R1C H34 C34 C33 120.000 3.000 -R1C C38 C21 N5 120.000 3.000 -R1C C38 C21 C22 120.000 3.000 -R1C N5 C21 C22 120.000 3.000 -R1C C21 N5 RH 120.000 3.000 -R1C C32 C31 H31 120.000 3.000 -R1C C32 C31 C30 120.000 3.000 -R1C H31 C31 C30 120.000 3.000 -R1C C31 C30 H30 120.000 3.000 -R1C C31 C30 C29 120.000 3.000 -R1C H30 C30 C29 120.000 3.000 -R1C C30 C29 C24 120.000 3.000 -R1C C30 C29 C28 120.000 3.000 -R1C C24 C29 C28 120.000 3.000 -R1C C29 C24 C23 120.000 3.000 -R1C C29 C24 C25 120.000 3.000 -R1C C23 C24 C25 120.000 3.000 -R1C C29 C28 H28 120.000 3.000 -R1C C29 C28 C27 120.000 3.000 -R1C H28 C28 C27 120.000 3.000 -R1C C28 C27 H27 120.000 3.000 -R1C C28 C27 C26 120.000 3.000 -R1C H27 C27 C26 120.000 3.000 -R1C C27 C26 H26 120.000 3.000 -R1C C27 C26 C25 120.000 3.000 -R1C H26 C26 C25 120.000 3.000 -R1C C26 C25 H25 120.000 3.000 -R1C C26 C25 C24 120.000 3.000 -R1C H25 C25 C24 120.000 3.000 +R1C RH N1 C1 121.2895 5.0 +R1C RH N1 C5 121.2895 5.0 +R1C RH N6 C22 120.00 5.0 +R1C RH N3 C11 121.2895 5.0 +R1C RH N3 C15 121.2895 5.0 +R1C RH N2 C6 121.2895 5.0 +R1C RH N2 C10 121.2895 5.0 +R1C RH N5 C21 120.00 5.0 +R1C RH N4 C16 121.2895 5.0 +R1C RH N4 C20 121.2895 5.0 +R1C C22 C21 N5 119.540 1.83 +R1C C22 C21 C38 120.647 1.50 +R1C N5 C21 C38 119.813 2.81 +R1C N6 C22 C23 119.746 2.81 +R1C N6 C22 C21 119.473 1.83 +R1C C23 C22 C21 120.781 1.50 +R1C C24 C23 C22 120.770 2.80 +R1C C24 C23 C32 119.582 1.50 +R1C C22 C23 C32 119.648 1.50 +R1C C25 C24 C29 117.460 1.50 +R1C C25 C24 C23 123.260 1.50 +R1C C29 C24 C23 119.280 1.50 +R1C C26 C25 C24 121.302 1.50 +R1C C26 C25 H25 119.325 1.50 +R1C C24 C25 H25 119.373 1.50 +R1C C27 C26 C25 120.260 1.50 +R1C C27 C26 H26 119.887 1.50 +R1C C25 C26 H26 119.853 1.50 +R1C C26 C27 C28 120.282 1.50 +R1C C26 C27 H27 119.844 1.50 +R1C C28 C27 H27 119.874 1.50 +R1C C27 C28 C29 121.027 1.50 +R1C C27 C28 H28 119.654 1.50 +R1C C29 C28 H28 119.319 1.50 +R1C C28 C29 C24 119.669 1.50 +R1C C28 C29 C30 120.670 1.50 +R1C C24 C29 C30 119.662 1.50 +R1C C29 C30 C31 121.132 1.50 +R1C C29 C30 H30 119.212 1.50 +R1C C31 C30 H30 119.656 1.50 +R1C C30 C31 C32 121.425 1.50 +R1C C30 C31 H31 119.322 1.50 +R1C C32 C31 H31 119.253 1.50 +R1C C23 C32 C31 118.919 1.50 +R1C C23 C32 C33 119.789 1.50 +R1C C31 C32 C33 121.292 1.50 +R1C C32 C33 C38 119.487 1.50 +R1C C32 C33 C34 122.562 1.50 +R1C C38 C33 C34 117.951 1.50 +R1C C33 C34 C35 121.309 1.50 +R1C C33 C34 H34 119.370 1.50 +R1C C35 C34 H34 119.321 1.50 +R1C C34 C35 C36 120.267 1.50 +R1C C34 C35 H35 119.850 1.50 +R1C C36 C35 H35 119.883 1.50 +R1C C37 C36 C35 120.289 1.50 +R1C C37 C36 H36 119.871 1.50 +R1C C35 C36 H36 119.840 1.50 +R1C C38 C37 C36 120.927 1.50 +R1C C38 C37 H37 119.522 1.50 +R1C C36 C37 H37 119.551 1.50 +R1C C21 C38 C33 119.648 1.50 +R1C C21 C38 C37 121.095 3.00 +R1C C33 C38 C37 119.257 1.50 +R1C C1 N1 C5 117.421 1.50 +R1C C6 N2 C10 117.421 1.50 +R1C C11 N3 C15 117.421 1.50 +R1C C16 N4 C20 117.421 1.50 +R1C C2 C1 N1 123.665 1.50 +R1C C2 C1 H1 118.470 1.50 +R1C N1 C1 H1 117.868 1.86 +R1C C3 C2 C1 118.494 1.50 +R1C C3 C2 H2 120.818 1.50 +R1C C1 C2 H2 120.683 1.50 +R1C C2 C3 C4 119.277 1.50 +R1C C2 C3 H3 120.455 1.50 +R1C C4 C3 H3 120.268 1.50 +R1C C3 C4 C5 119.060 1.50 +R1C C3 C4 H4 120.573 1.50 +R1C C5 C4 H4 120.367 1.50 +R1C C4 C5 N1 122.085 1.50 +R1C C4 C5 C6 121.334 1.50 +R1C N1 C5 C6 116.581 1.50 +R1C C5 C6 N2 116.581 1.50 +R1C C5 C6 C7 121.334 1.50 +R1C N2 C6 C7 122.085 1.50 +R1C C6 C7 C8 119.060 1.50 +R1C C6 C7 H7 120.367 1.50 +R1C C8 C7 H7 120.573 1.50 +R1C C7 C8 C9 119.277 1.50 +R1C C7 C8 H8 120.268 1.50 +R1C C9 C8 H8 120.455 1.50 +R1C C10 C9 C8 118.494 1.50 +R1C C10 C9 H9 120.683 1.50 +R1C C8 C9 H9 120.818 1.50 +R1C N2 C10 C9 123.665 1.50 +R1C N2 C10 H10 117.868 1.86 +R1C C9 C10 H10 118.470 1.50 +R1C C12 C11 N3 123.665 1.50 +R1C C12 C11 H11 118.470 1.50 +R1C N3 C11 H11 117.868 1.86 +R1C C11 C12 C13 118.494 1.50 +R1C C11 C12 H12 120.683 1.50 +R1C C13 C12 H12 120.818 1.50 +R1C C12 C13 C14 119.277 1.50 +R1C C12 C13 H13 120.455 1.50 +R1C C14 C13 H13 120.268 1.50 +R1C C13 C14 C15 119.060 1.50 +R1C C13 C14 H14 120.573 1.50 +R1C C15 C14 H14 120.367 1.50 +R1C N3 C15 C14 122.085 1.50 +R1C N3 C15 C16 116.581 1.50 +R1C C14 C15 C16 121.334 1.50 +R1C C15 C16 N4 116.581 1.50 +R1C C15 C16 C17 121.334 1.50 +R1C N4 C16 C17 122.085 1.50 +R1C C16 C17 C18 119.060 1.50 +R1C C16 C17 H17 120.367 1.50 +R1C C18 C17 H17 120.573 1.50 +R1C C17 C18 C19 119.277 1.50 +R1C C17 C18 H18 120.268 1.50 +R1C C19 C18 H18 120.455 1.50 +R1C C20 C19 C18 118.494 1.50 +R1C C20 C19 H19 120.683 1.50 +R1C C18 C19 H19 120.818 1.50 +R1C N4 C20 C19 123.665 1.50 +R1C N4 C20 H20 117.868 1.86 +R1C C19 C20 H20 118.470 1.50 +R1C N1 RH N6 90.1 5.91 +R1C N1 RH N2 90.1 5.91 +R1C N1 RH N3 90.1 5.91 +R1C N1 RH N4 180.0 7.32 +R1C N1 RH N5 90.1 5.91 +R1C N6 RH N2 180.0 7.32 +R1C N6 RH N3 90.1 5.91 +R1C N6 RH N4 90.1 5.91 +R1C N6 RH N5 90.1 5.91 +R1C N2 RH N3 90.1 5.91 +R1C N2 RH N4 90.1 5.91 +R1C N2 RH N5 90.1 5.91 +R1C N3 RH N4 90.1 5.91 +R1C N3 RH N5 180.0 7.32 +R1C N4 RH N5 90.1 5.91 loop_ _chem_comp_tor.comp_id @@ -432,160 +509,235 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -R1C CONST_1 H20 C20 C19 C18 180.000 0.000 0 -R1C CONST_2 C20 C19 C18 C17 0.000 0.000 0 -R1C CONST_3 C19 C18 C17 C16 0.000 0.000 0 -R1C CONST_4 C18 C17 C16 C15 180.000 0.000 0 -R1C CONST_5 C17 C16 C15 N3 180.000 0.000 0 -R1C CONST_6 C16 C15 C14 C13 180.000 0.000 0 -R1C CONST_7 C15 C14 C13 C12 0.000 0.000 0 -R1C CONST_8 C14 C13 C12 C11 0.000 0.000 0 -R1C CONST_9 C13 C12 C11 N3 0.000 0.000 0 -R1C var_1 C16 C15 N3 RH 0.000 20.000 1 -R1C CONST_10 C15 N3 C11 C12 0.000 0.000 0 -R1C CONST_11 H20 C20 N4 RH 0.000 0.000 0 -R1C CONST_12 C20 N4 C16 C17 0.000 0.000 0 -R1C var_2 C16 N4 RH N3 0.000 20.000 1 -R1C var_3 C21 N5 RH N6 0.000 20.000 1 -R1C var_4 C5 N1 RH N2 0.000 20.000 1 -R1C var_5 C15 N3 RH N4 0.000 20.000 1 -R1C var_6 C6 N2 RH N1 0.000 20.000 1 -R1C CONST_13 RH N2 C6 C7 -150.000 0.000 0 -R1C CONST_14 RH N2 C10 C9 150.000 0.000 0 -R1C CONST_15 N2 C10 C9 C8 0.000 0.000 0 -R1C CONST_16 C10 C9 C8 C7 0.000 0.000 0 -R1C CONST_17 C9 C8 C7 C6 0.000 0.000 0 -R1C CONST_18 C8 C7 C6 C5 180.000 0.000 0 -R1C CONST_19 C7 C6 C5 N1 180.000 0.000 0 -R1C CONST_20 C6 C5 C4 C3 180.000 0.000 0 -R1C CONST_21 C5 C4 C3 C2 0.000 0.000 0 -R1C CONST_22 C4 C3 C2 C1 0.000 0.000 0 -R1C CONST_23 C3 C2 C1 N1 0.000 0.000 0 -R1C CONST_24 C6 C5 N1 RH 0.000 0.000 0 -R1C CONST_25 C5 N1 C1 C2 0.000 0.000 0 -R1C var_7 C22 N6 RH N5 0.000 20.000 1 -R1C var_8 RH N6 C22 C23 180.000 20.000 1 -R1C CONST_26 N6 C22 C23 C32 180.000 0.000 0 -R1C CONST_27 C22 C23 C24 C29 180.000 0.000 0 -R1C CONST_28 C22 C23 C32 C31 180.000 0.000 0 -R1C CONST_29 C23 C32 C33 C38 0.000 0.000 0 -R1C CONST_30 C32 C33 C34 C35 180.000 0.000 0 -R1C CONST_31 C32 C33 C38 C21 0.000 0.000 0 -R1C CONST_32 C33 C38 C37 C36 0.000 0.000 0 -R1C CONST_33 C38 C37 C36 C35 0.000 0.000 0 -R1C CONST_34 C37 C36 C35 C34 0.000 0.000 0 -R1C CONST_35 C36 C35 C34 C33 0.000 0.000 0 -R1C CONST_36 C33 C38 C21 N5 180.000 0.000 0 -R1C CONST_37 C38 C21 C22 N6 180.000 0.000 0 -R1C var_9 C38 C21 N5 RH 180.000 20.000 1 -R1C CONST_38 C23 C32 C31 C30 0.000 0.000 0 -R1C CONST_39 C32 C31 C30 C29 0.000 0.000 0 -R1C CONST_40 C31 C30 C29 C28 180.000 0.000 0 -R1C CONST_41 C30 C29 C24 C23 0.000 0.000 0 -R1C CONST_42 C29 C24 C25 C26 0.000 0.000 0 -R1C CONST_43 C30 C29 C28 C27 180.000 0.000 0 -R1C CONST_44 C29 C28 C27 C26 0.000 0.000 0 -R1C CONST_45 C28 C27 C26 C25 0.000 0.000 0 -R1C CONST_46 C27 C26 C25 C24 0.000 0.000 0 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -R1C chir_01 N3 RH C11 C15 negativ . . . . . -R1C chir_02 RH N4 N1 N6 cross4 N5 N2 N3 . . +R1C const_0 C28 C29 C30 C31 180.000 0.0 1 +R1C const_1 C29 C30 C31 C32 0.000 0.0 1 +R1C const_2 C30 C31 C32 C23 0.000 0.0 1 +R1C const_3 C23 C32 C33 C38 0.000 0.0 1 +R1C const_4 C32 C33 C34 C35 180.000 0.0 1 +R1C const_5 C32 C33 C38 C21 0.000 0.0 1 +R1C const_6 C33 C34 C35 C36 0.000 0.0 1 +R1C const_7 C34 C35 C36 C37 0.000 0.0 1 +R1C const_8 C35 C36 C37 C38 0.000 0.0 1 +R1C const_9 C36 C37 C38 C21 180.000 0.0 1 +R1C const_10 C2 C1 N1 C5 0.000 0.0 1 +R1C const_11 C4 C5 N1 C1 0.000 0.0 1 +R1C const_12 C5 C6 N2 C10 180.000 0.0 1 +R1C const_13 C9 C10 N2 C6 0.000 0.0 1 +R1C const_14 C12 C11 N3 C15 0.000 0.0 1 +R1C const_15 C14 C15 N3 C11 0.000 0.0 1 +R1C const_16 C15 C16 N4 C20 180.000 0.0 1 +R1C const_17 C19 C20 N4 C16 0.000 0.0 1 +R1C const_18 N1 C1 C2 C3 0.000 0.0 1 +R1C const_19 C1 C2 C3 C4 0.000 0.0 1 +R1C const_20 C2 C3 C4 C5 0.000 0.0 1 +R1C const_21 C3 C4 C5 N1 0.000 0.0 1 +R1C sp2_sp2_1 C4 C5 C6 N2 0.000 5.0 2 +R1C const_22 C5 C6 C7 C8 180.000 0.0 1 +R1C const_23 N5 C21 C38 C33 180.000 0.0 1 +R1C const_24 N5 C21 C22 N6 0.000 0.0 1 +R1C const_25 C6 C7 C8 C9 0.000 0.0 1 +R1C const_26 C7 C8 C9 C10 0.000 0.0 1 +R1C const_27 N2 C10 C9 C8 0.000 0.0 1 +R1C const_28 N3 C11 C12 C13 0.000 0.0 1 +R1C const_29 C11 C12 C13 C14 0.000 0.0 1 +R1C const_30 C12 C13 C14 C15 0.000 0.0 1 +R1C const_31 C13 C14 C15 N3 0.000 0.0 1 +R1C sp2_sp2_2 N3 C15 C16 N4 180.000 5.0 2 +R1C const_32 C15 C16 C17 C18 180.000 0.0 1 +R1C const_33 N6 C22 C23 C24 0.000 0.0 1 +R1C const_34 C16 C17 C18 C19 0.000 0.0 1 +R1C const_35 C17 C18 C19 C20 0.000 0.0 1 +R1C const_36 C18 C19 C20 N4 0.000 0.0 1 +R1C const_37 C24 C23 C32 C31 0.000 0.0 1 +R1C const_38 C22 C23 C24 C25 0.000 0.0 1 +R1C const_39 C25 C24 C29 C28 0.000 0.0 1 +R1C const_40 C29 C24 C25 C26 0.000 0.0 1 +R1C const_41 C24 C25 C26 C27 0.000 0.0 1 +R1C const_42 C25 C26 C27 C28 0.000 0.0 1 +R1C const_43 C26 C27 C28 C29 0.000 0.0 1 +R1C const_44 C27 C28 C29 C24 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -R1C plan-1 N5 0.020 -R1C plan-1 RH 0.020 -R1C plan-1 C21 0.020 -R1C plan-2 N6 0.020 -R1C plan-2 RH 0.020 -R1C plan-2 C22 0.020 -R1C plan-3 C21 0.020 -R1C plan-3 N5 0.020 -R1C plan-3 C22 0.020 -R1C plan-3 C38 0.020 -R1C plan-3 N6 0.020 -R1C plan-3 C23 0.020 -R1C plan-3 C24 0.020 -R1C plan-3 C32 0.020 -R1C plan-3 C30 0.020 -R1C plan-3 C31 0.020 -R1C plan-3 C25 0.020 -R1C plan-3 C29 0.020 -R1C plan-3 C26 0.020 -R1C plan-3 C27 0.020 -R1C plan-3 C28 0.020 -R1C plan-3 H25 0.020 -R1C plan-3 H26 0.020 -R1C plan-3 H27 0.020 -R1C plan-3 H28 0.020 -R1C plan-3 H30 0.020 -R1C plan-3 H31 0.020 -R1C plan-3 C33 0.020 -R1C plan-3 C34 0.020 -R1C plan-3 C35 0.020 -R1C plan-3 C36 0.020 -R1C plan-3 C37 0.020 -R1C plan-3 H34 0.020 -R1C plan-3 H35 0.020 -R1C plan-3 H36 0.020 -R1C plan-3 H37 0.020 -R1C plan-4 N1 0.020 -R1C plan-4 RH 0.020 -R1C plan-4 C1 0.020 -R1C plan-4 C5 0.020 -R1C plan-4 C2 0.020 -R1C plan-4 C3 0.020 -R1C plan-4 C4 0.020 -R1C plan-4 H1 0.020 -R1C plan-4 H2 0.020 -R1C plan-4 H3 0.020 -R1C plan-4 H4 0.020 -R1C plan-4 C6 0.020 -R1C plan-4 N2 0.020 -R1C plan-4 C10 0.020 -R1C plan-4 C7 0.020 -R1C plan-4 C8 0.020 -R1C plan-4 C9 0.020 -R1C plan-4 H7 0.020 -R1C plan-4 H8 0.020 -R1C plan-4 H9 0.020 -R1C plan-4 H10 0.020 -R1C plan-5 N4 0.020 -R1C plan-5 RH 0.020 -R1C plan-5 C16 0.020 -R1C plan-5 C20 0.020 -R1C plan-5 C17 0.020 -R1C plan-5 C18 0.020 -R1C plan-5 C19 0.020 -R1C plan-5 C15 0.020 -R1C plan-5 H17 0.020 -R1C plan-5 H18 0.020 -R1C plan-5 H19 0.020 -R1C plan-5 H20 0.020 -R1C plan-6 C11 0.020 -R1C plan-6 N3 0.020 -R1C plan-6 C12 0.020 -R1C plan-6 H11 0.020 -R1C plan-6 C13 0.020 -R1C plan-6 C14 0.020 -R1C plan-6 C15 0.020 -R1C plan-6 H12 0.020 -R1C plan-6 H13 0.020 -R1C plan-6 H14 0.020 -R1C plan-6 C16 0.020 +R1C plan-9 RH 0.060 +R1C plan-9 N1 0.060 +R1C plan-9 C1 0.060 +R1C plan-9 C5 0.060 +R1C plan-10 RH 0.060 +R1C plan-10 N6 0.060 +R1C plan-10 C22 0.060 +R1C plan-11 RH 0.060 +R1C plan-11 N3 0.060 +R1C plan-11 C11 0.060 +R1C plan-11 C15 0.060 +R1C plan-12 RH 0.060 +R1C plan-12 N2 0.060 +R1C plan-12 C6 0.060 +R1C plan-12 C10 0.060 +R1C plan-13 RH 0.060 +R1C plan-13 N5 0.060 +R1C plan-13 C21 0.060 +R1C plan-14 RH 0.060 +R1C plan-14 N4 0.060 +R1C plan-14 C16 0.060 +R1C plan-14 C20 0.060 +R1C plan-1 C22 0.020 +R1C plan-1 C23 0.020 +R1C plan-1 C24 0.020 +R1C plan-1 C25 0.020 +R1C plan-1 C28 0.020 +R1C plan-1 C29 0.020 +R1C plan-1 C30 0.020 +R1C plan-1 C31 0.020 +R1C plan-1 C32 0.020 +R1C plan-1 C33 0.020 +R1C plan-1 H30 0.020 +R1C plan-1 H31 0.020 +R1C plan-2 C23 0.020 +R1C plan-2 C24 0.020 +R1C plan-2 C25 0.020 +R1C plan-2 C26 0.020 +R1C plan-2 C27 0.020 +R1C plan-2 C28 0.020 +R1C plan-2 C29 0.020 +R1C plan-2 C30 0.020 +R1C plan-2 H25 0.020 +R1C plan-2 H26 0.020 +R1C plan-2 H27 0.020 +R1C plan-2 H28 0.020 +R1C plan-3 C21 0.020 +R1C plan-3 C22 0.020 +R1C plan-3 C23 0.020 +R1C plan-3 C24 0.020 +R1C plan-3 C31 0.020 +R1C plan-3 C32 0.020 +R1C plan-3 C33 0.020 +R1C plan-3 C34 0.020 +R1C plan-3 C37 0.020 +R1C plan-3 C38 0.020 +R1C plan-3 N5 0.020 +R1C plan-3 N6 0.020 +R1C plan-4 C21 0.020 +R1C plan-4 C32 0.020 +R1C plan-4 C33 0.020 +R1C plan-4 C34 0.020 +R1C plan-4 C35 0.020 +R1C plan-4 C36 0.020 +R1C plan-4 C37 0.020 +R1C plan-4 C38 0.020 +R1C plan-4 H34 0.020 +R1C plan-4 H35 0.020 +R1C plan-4 H36 0.020 +R1C plan-4 H37 0.020 +R1C plan-5 C1 0.020 +R1C plan-5 C2 0.020 +R1C plan-5 C3 0.020 +R1C plan-5 C4 0.020 +R1C plan-5 C5 0.020 +R1C plan-5 C6 0.020 +R1C plan-5 H1 0.020 +R1C plan-5 H2 0.020 +R1C plan-5 H3 0.020 +R1C plan-5 H4 0.020 +R1C plan-5 N1 0.020 +R1C plan-6 C10 0.020 +R1C plan-6 C5 0.020 +R1C plan-6 C6 0.020 +R1C plan-6 C7 0.020 +R1C plan-6 C8 0.020 +R1C plan-6 C9 0.020 +R1C plan-6 H10 0.020 +R1C plan-6 H7 0.020 +R1C plan-6 H8 0.020 +R1C plan-6 H9 0.020 +R1C plan-6 N2 0.020 +R1C plan-7 C11 0.020 +R1C plan-7 C12 0.020 +R1C plan-7 C13 0.020 +R1C plan-7 C14 0.020 +R1C plan-7 C15 0.020 +R1C plan-7 C16 0.020 +R1C plan-7 H11 0.020 +R1C plan-7 H12 0.020 +R1C plan-7 H13 0.020 +R1C plan-7 H14 0.020 +R1C plan-7 N3 0.020 +R1C plan-8 C15 0.020 +R1C plan-8 C16 0.020 +R1C plan-8 C17 0.020 +R1C plan-8 C18 0.020 +R1C plan-8 C19 0.020 +R1C plan-8 C20 0.020 +R1C plan-8 H17 0.020 +R1C plan-8 H18 0.020 +R1C plan-8 H19 0.020 +R1C plan-8 H20 0.020 +R1C plan-8 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +R1C ring-1 C23 YES +R1C ring-1 C24 YES +R1C ring-1 C29 YES +R1C ring-1 C30 YES +R1C ring-1 C31 YES +R1C ring-1 C32 YES +R1C ring-2 C24 YES +R1C ring-2 C25 YES +R1C ring-2 C26 YES +R1C ring-2 C27 YES +R1C ring-2 C28 YES +R1C ring-2 C29 YES +R1C ring-3 C21 YES +R1C ring-3 C22 YES +R1C ring-3 C23 YES +R1C ring-3 C32 YES +R1C ring-3 C33 YES +R1C ring-3 C38 YES +R1C ring-4 C33 YES +R1C ring-4 C34 YES +R1C ring-4 C35 YES +R1C ring-4 C36 YES +R1C ring-4 C37 YES +R1C ring-4 C38 YES +R1C ring-5 N1 YES +R1C ring-5 C1 YES +R1C ring-5 C2 YES +R1C ring-5 C3 YES +R1C ring-5 C4 YES +R1C ring-5 C5 YES +R1C ring-6 N2 YES +R1C ring-6 C6 YES +R1C ring-6 C7 YES +R1C ring-6 C8 YES +R1C ring-6 C9 YES +R1C ring-6 C10 YES +R1C ring-7 N3 YES +R1C ring-7 C11 YES +R1C ring-7 C12 YES +R1C ring-7 C13 YES +R1C ring-7 C14 YES +R1C ring-7 C15 YES +R1C ring-8 N4 YES +R1C ring-8 C16 YES +R1C ring-8 C17 YES +R1C ring-8 C18 YES +R1C ring-8 C19 YES +R1C ring-8 C20 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R1C acedrg 311 'dictionary generator' +R1C 'acedrg_database' 12 'data source' +R1C rdkit 2019.09.1 'Chemoinformatics tool' +R1C servalcat 0.4.93 'optimization tool' +R1C metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/R1N.cif b/r/R1N.cif new file mode 100644 index 000000000..90bc00fe6 --- /dev/null +++ b/r/R1N.cif @@ -0,0 +1,407 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +R1N R1N . NON-POLYMER 47 22 . + +data_comp_R1N +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +R1N RH RH RH RH 3.00 1.355 26.648 33.802 +R1N C1 C1 C CR5 -1 2.433 28.011 32.363 +R1N C2 C2 C CH3 0 1.730 26.495 30.510 +R1N C3 C3 C CH3 0 3.356 29.875 33.770 +R1N C4 C4 C CR56 0 3.433 29.646 31.239 +R1N C5 C5 C CR56 0 2.979 28.703 30.325 +R1N C6 C6 C CR16 0 3.175 28.859 28.955 +R1N C7 C7 C CR16 0 3.844 30.000 28.549 +R1N C8 C8 C CR16 0 4.299 30.946 29.463 +R1N C9 C9 C CR16 0 4.106 30.794 30.825 +R1N C10 C10 C CR5 -1 2.960 25.950 34.933 +R1N C11 C11 C CH3 0 4.415 26.317 34.805 +R1N C12 C12 C CR5 0 2.322 24.883 34.209 +R1N C13 C13 C CH3 0 3.005 23.987 33.210 +R1N C14 C14 C CR5 0 0.937 24.835 34.617 +R1N C15 C15 C CH3 0 -0.122 23.892 34.111 +R1N C16 C16 C CR5 0 0.723 25.874 35.589 +R1N C17 C17 C CH3 0 -0.590 26.167 36.264 +R1N C18 C18 C CR5 0 1.970 26.566 35.786 +R1N C19 C19 C CH3 0 2.157 27.708 36.749 +R1N N1 N1 N NR5 0 2.367 27.705 31.034 +R1N N2 N2 N NR5 1 3.090 29.207 32.494 +R1N CL1 CL1 CL CL -1 -0.081 28.585 33.776 +R1N H1 H1 H H 0 1.273 26.701 29.681 +R1N H2 H2 H H 0 1.090 26.159 31.156 +R1N H3 H3 H H 0 2.406 25.821 30.346 +R1N H4 H4 H H 0 4.188 30.368 33.713 +R1N H5 H5 H H 0 3.425 29.215 34.471 +R1N H6 H6 H H 0 2.632 30.486 33.972 +R1N H7 H7 H H 0 2.870 28.224 28.332 +R1N H8 H8 H H 0 3.993 30.139 27.630 +R1N H9 H9 H H 0 4.750 31.710 29.149 +R1N H10 H10 H H 0 4.416 31.437 31.436 +R1N H11 H11 H H 0 4.568 27.208 35.155 +R1N H12 H12 H H 0 4.679 26.303 33.871 +R1N H13 H13 H H 0 4.955 25.681 35.302 +R1N H14 H14 H H 0 2.508 23.162 33.103 +R1N H15 H15 H H 0 3.899 23.767 33.519 +R1N H16 H16 H H 0 3.066 24.438 32.354 +R1N H17 H17 H H 0 -0.741 23.672 34.825 +R1N H18 H18 H H 0 0.285 23.071 33.793 +R1N H19 H19 H H 0 -0.609 24.311 33.383 +R1N H20 H20 H H 0 -0.452 26.712 37.054 +R1N H21 H21 H H 0 -1.014 25.336 36.535 +R1N H22 H22 H H 0 -1.175 26.638 35.649 +R1N H23 H23 H H 0 1.434 28.347 36.644 +R1N H24 H24 H H 0 2.998 28.158 36.580 +R1N H25 H25 H H 0 2.153 27.369 37.659 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R1N C1 C[5](N[5]C[5,6a]C)2{2|C<3>} +R1N C2 C(N[5]C[5,6a]C[5])(H)3 +R1N C3 C(N[5]C[5,6a]C[5])(H)3 +R1N C4 C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(N[5]C[5]C){1|C<3>,1|C<4>,2|H<1>} +R1N C5 C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(N[5]C[5]C){1|C<3>,1|C<4>,2|H<1>} +R1N C6 C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|N<3>} +R1N C7 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +R1N C8 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +R1N C9 C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|N<3>} +R1N C10 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +R1N C11 C(C[5a]C[5a]2)(H)3 +R1N C12 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +R1N C13 C(C[5a]C[5a]2)(H)3 +R1N C14 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +R1N C15 C(C[5a]C[5a]2)(H)3 +R1N C16 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +R1N C17 C(C[5a]C[5a]2)(H)3 +R1N C18 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +R1N C19 C(C[5a]C[5a]2)(H)3 +R1N N1 N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5])(CH3){1|C<4>,1|H<1>,2|C<3>} +R1N N2 N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5])(CH3){1|C<4>,1|H<1>,2|C<3>} +R1N CL1 Cl +R1N H1 H(CN[5]HH) +R1N H2 H(CN[5]HH) +R1N H3 H(CN[5]HH) +R1N H4 H(CN[5]HH) +R1N H5 H(CN[5]HH) +R1N H6 H(CN[5]HH) +R1N H7 H(C[6a]C[5,6a]C[6a]) +R1N H8 H(C[6a]C[6a]2) +R1N H9 H(C[6a]C[6a]2) +R1N H10 H(C[6a]C[5,6a]C[6a]) +R1N H11 H(CC[5a]HH) +R1N H12 H(CC[5a]HH) +R1N H13 H(CC[5a]HH) +R1N H14 H(CC[5a]HH) +R1N H15 H(CC[5a]HH) +R1N H16 H(CC[5a]HH) +R1N H17 H(CC[5a]HH) +R1N H18 H(CC[5a]HH) +R1N H19 H(CC[5a]HH) +R1N H20 H(CC[5a]HH) +R1N H21 H(CC[5a]HH) +R1N H22 H(CC[5a]HH) +R1N H23 H(CC[5a]HH) +R1N H24 H(CC[5a]HH) +R1N H25 H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +R1N C1 RH SINGLE n 2.16 0.06 2.16 0.06 +R1N C10 RH SINGLE n 2.16 0.06 2.16 0.06 +R1N C12 RH SINGLE n 2.16 0.06 2.16 0.06 +R1N C14 RH SINGLE n 2.16 0.06 2.16 0.06 +R1N C16 RH SINGLE n 2.16 0.06 2.16 0.06 +R1N C18 RH SINGLE n 2.16 0.06 2.16 0.06 +R1N RH CL1 SINGLE n 2.41 0.02 2.41 0.02 +R1N C1 N1 SINGLE y 1.362 0.0200 1.362 0.0200 +R1N C1 N2 DOUBLE y 1.362 0.0200 1.362 0.0200 +R1N C2 N1 SINGLE n 1.463 0.0100 1.463 0.0100 +R1N C3 N2 SINGLE n 1.463 0.0100 1.463 0.0100 +R1N C4 C5 DOUBLE y 1.389 0.0102 1.389 0.0102 +R1N C4 C9 SINGLE y 1.391 0.0100 1.391 0.0100 +R1N C4 N2 SINGLE y 1.364 0.0189 1.364 0.0189 +R1N C5 C6 SINGLE y 1.391 0.0100 1.391 0.0100 +R1N C5 N1 SINGLE y 1.364 0.0189 1.364 0.0189 +R1N C6 C7 DOUBLE y 1.384 0.0100 1.384 0.0100 +R1N C7 C8 SINGLE y 1.394 0.0142 1.394 0.0142 +R1N C8 C9 DOUBLE y 1.384 0.0100 1.384 0.0100 +R1N C10 C11 SINGLE n 1.500 0.0100 1.500 0.0100 +R1N C10 C12 SINGLE y 1.404 0.0200 1.404 0.0200 +R1N C10 C18 SINGLE y 1.404 0.0200 1.404 0.0200 +R1N C12 C13 SINGLE n 1.500 0.0100 1.500 0.0100 +R1N C12 C14 DOUBLE y 1.404 0.0200 1.404 0.0200 +R1N C14 C15 SINGLE n 1.500 0.0100 1.500 0.0100 +R1N C14 C16 SINGLE y 1.404 0.0200 1.404 0.0200 +R1N C16 C17 SINGLE n 1.500 0.0100 1.500 0.0100 +R1N C16 C18 DOUBLE y 1.404 0.0200 1.404 0.0200 +R1N C18 C19 SINGLE n 1.500 0.0100 1.500 0.0100 +R1N C2 H1 SINGLE n 1.092 0.0100 0.969 0.0150 +R1N C2 H2 SINGLE n 1.092 0.0100 0.969 0.0150 +R1N C2 H3 SINGLE n 1.092 0.0100 0.969 0.0150 +R1N C3 H4 SINGLE n 1.092 0.0100 0.969 0.0150 +R1N C3 H5 SINGLE n 1.092 0.0100 0.969 0.0150 +R1N C3 H6 SINGLE n 1.092 0.0100 0.969 0.0150 +R1N C6 H7 SINGLE n 1.085 0.0150 0.940 0.0114 +R1N C7 H8 SINGLE n 1.085 0.0150 0.941 0.0148 +R1N C8 H9 SINGLE n 1.085 0.0150 0.941 0.0148 +R1N C9 H10 SINGLE n 1.085 0.0150 0.940 0.0114 +R1N C11 H11 SINGLE n 1.092 0.0100 0.971 0.0135 +R1N C11 H12 SINGLE n 1.092 0.0100 0.971 0.0135 +R1N C11 H13 SINGLE n 1.092 0.0100 0.971 0.0135 +R1N C13 H14 SINGLE n 1.092 0.0100 0.971 0.0135 +R1N C13 H15 SINGLE n 1.092 0.0100 0.971 0.0135 +R1N C13 H16 SINGLE n 1.092 0.0100 0.971 0.0135 +R1N C15 H17 SINGLE n 1.092 0.0100 0.971 0.0135 +R1N C15 H18 SINGLE n 1.092 0.0100 0.971 0.0135 +R1N C15 H19 SINGLE n 1.092 0.0100 0.971 0.0135 +R1N C17 H20 SINGLE n 1.092 0.0100 0.971 0.0135 +R1N C17 H21 SINGLE n 1.092 0.0100 0.971 0.0135 +R1N C17 H22 SINGLE n 1.092 0.0100 0.971 0.0135 +R1N C19 H23 SINGLE n 1.092 0.0100 0.971 0.0135 +R1N C19 H24 SINGLE n 1.092 0.0100 0.971 0.0135 +R1N C19 H25 SINGLE n 1.092 0.0100 0.971 0.0135 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +R1N RH C1 N1 126.0405 5.0 +R1N RH C1 N2 126.0405 5.0 +R1N N1 C1 N2 107.919 3.00 +R1N N1 C2 H1 109.437 1.50 +R1N N1 C2 H2 109.437 1.50 +R1N N1 C2 H3 109.437 1.50 +R1N H1 C2 H2 109.440 1.50 +R1N H1 C2 H3 109.440 1.50 +R1N H2 C2 H3 109.440 1.50 +R1N N2 C3 H4 109.437 1.50 +R1N N2 C3 H5 109.437 1.50 +R1N N2 C3 H6 109.437 1.50 +R1N H4 C3 H5 109.440 1.50 +R1N H4 C3 H6 109.440 1.50 +R1N H5 C3 H6 109.440 1.50 +R1N C5 C4 C9 121.734 1.50 +R1N C5 C4 N2 108.121 3.00 +R1N C9 C4 N2 130.144 3.00 +R1N C4 C5 C6 121.734 1.50 +R1N C4 C5 N1 108.121 3.00 +R1N C6 C5 N1 130.144 3.00 +R1N C5 C6 C7 116.544 1.50 +R1N C5 C6 H7 121.842 1.50 +R1N C7 C6 H7 121.614 1.50 +R1N C6 C7 C8 121.722 1.50 +R1N C6 C7 H8 118.985 1.50 +R1N C8 C7 H8 119.293 1.50 +R1N C7 C8 C9 121.722 1.50 +R1N C7 C8 H9 119.293 1.50 +R1N C9 C8 H9 118.985 1.50 +R1N C4 C9 C8 116.544 1.50 +R1N C4 C9 H10 121.842 1.50 +R1N C8 C9 H10 121.614 1.50 +R1N C11 C10 C12 126.000 3.00 +R1N C11 C10 C18 126.000 3.00 +R1N C12 C10 C18 108.000 1.50 +R1N C10 C11 H11 109.590 1.50 +R1N C10 C11 H12 109.590 1.50 +R1N C10 C11 H13 109.590 1.50 +R1N H11 C11 H12 109.322 1.87 +R1N H11 C11 H13 109.322 1.87 +R1N H12 C11 H13 109.322 1.87 +R1N C10 C12 C13 126.000 3.00 +R1N C10 C12 C14 108.000 1.50 +R1N C13 C12 C14 126.000 3.00 +R1N C12 C13 H14 109.590 1.50 +R1N C12 C13 H15 109.590 1.50 +R1N C12 C13 H16 109.590 1.50 +R1N H14 C13 H15 109.322 1.87 +R1N H14 C13 H16 109.322 1.87 +R1N H15 C13 H16 109.322 1.87 +R1N C12 C14 C15 126.000 3.00 +R1N C12 C14 C16 108.000 1.50 +R1N C15 C14 C16 126.000 3.00 +R1N C14 C15 H17 109.590 1.50 +R1N C14 C15 H18 109.590 1.50 +R1N C14 C15 H19 109.590 1.50 +R1N H17 C15 H18 109.322 1.87 +R1N H17 C15 H19 109.322 1.87 +R1N H18 C15 H19 109.322 1.87 +R1N C14 C16 C17 126.000 3.00 +R1N C14 C16 C18 108.000 1.50 +R1N C17 C16 C18 126.000 3.00 +R1N C16 C17 H20 109.590 1.50 +R1N C16 C17 H21 109.590 1.50 +R1N C16 C17 H22 109.590 1.50 +R1N H20 C17 H21 109.322 1.87 +R1N H20 C17 H22 109.322 1.87 +R1N H21 C17 H22 109.322 1.87 +R1N C10 C18 C16 108.000 1.50 +R1N C10 C18 C19 126.000 3.00 +R1N C16 C18 C19 126.000 3.00 +R1N C18 C19 H23 109.590 1.50 +R1N C18 C19 H24 109.590 1.50 +R1N C18 C19 H25 109.590 1.50 +R1N H23 C19 H24 109.322 1.87 +R1N H23 C19 H25 109.322 1.87 +R1N H24 C19 H25 109.322 1.87 +R1N C1 N1 C2 124.858 3.00 +R1N C1 N1 C5 107.919 3.00 +R1N C2 N1 C5 127.223 2.32 +R1N C1 N2 C3 124.858 3.00 +R1N C1 N2 C4 107.919 3.00 +R1N C3 N2 C4 127.223 2.32 +R1N C1 RH C12 110.21 5.0 +R1N C1 RH C14 154.76 5.0 +R1N C1 RH CL1 75.52 5.0 +R1N C1 RH C10 90.0 5.0 +R1N C1 RH C16 154.76 5.0 +R1N C1 RH C18 110.21 5.0 +R1N C12 RH C14 49.12 5.0 +R1N C12 RH CL1 171.52 5.0 +R1N C12 RH C10 49.12 5.0 +R1N C12 RH C16 84.52 5.0 +R1N C12 RH C18 84.52 5.0 +R1N C14 RH CL1 123.52 5.0 +R1N C14 RH C10 84.52 5.0 +R1N C14 RH C16 49.12 5.0 +R1N C14 RH C18 84.52 5.0 +R1N CL1 RH C10 138.59 5.0 +R1N CL1 RH C16 92.48 5.0 +R1N CL1 RH C18 99.52 5.0 +R1N C10 RH C16 84.52 5.0 +R1N C10 RH C18 49.12 5.0 +R1N C16 RH C18 49.12 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +R1N const_0 N2 C1 N1 C2 180.000 0.0 1 +R1N const_1 N1 C1 N2 C3 180.000 0.0 1 +R1N sp2_sp3_1 C10 C12 C13 H14 150.000 20.0 6 +R1N const_2 C13 C12 C14 C15 0.000 0.0 1 +R1N sp2_sp3_2 C12 C14 C15 H17 150.000 20.0 6 +R1N const_3 C15 C14 C16 C17 0.000 0.0 1 +R1N sp2_sp3_3 C14 C16 C17 H20 150.000 20.0 6 +R1N const_4 C17 C16 C18 C19 0.000 0.0 1 +R1N sp2_sp3_4 C10 C18 C19 H23 150.000 20.0 6 +R1N sp2_sp3_5 C1 N1 C2 H1 150.000 20.0 6 +R1N sp2_sp3_6 C1 N2 C3 H4 150.000 20.0 6 +R1N const_5 C5 C4 N2 C3 180.000 0.0 1 +R1N const_6 C9 C4 C5 C6 0.000 0.0 1 +R1N const_7 C5 C4 C9 C8 0.000 0.0 1 +R1N const_8 C4 C5 N1 C2 180.000 0.0 1 +R1N const_9 C4 C5 C6 C7 0.000 0.0 1 +R1N const_10 C5 C6 C7 C8 0.000 0.0 1 +R1N const_11 C6 C7 C8 C9 0.000 0.0 1 +R1N const_12 C7 C8 C9 C4 0.000 0.0 1 +R1N sp2_sp3_7 C12 C10 C11 H11 150.000 20.0 6 +R1N const_13 C11 C10 C12 C13 0.000 0.0 1 +R1N const_14 C11 C10 C18 C19 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +R1N plan-4 RH 0.060 +R1N plan-4 C1 0.060 +R1N plan-4 N1 0.060 +R1N plan-4 N2 0.060 +R1N plan-1 C1 0.020 +R1N plan-1 C2 0.020 +R1N plan-1 C3 0.020 +R1N plan-1 C4 0.020 +R1N plan-1 C5 0.020 +R1N plan-1 C6 0.020 +R1N plan-1 C9 0.020 +R1N plan-1 N1 0.020 +R1N plan-1 N2 0.020 +R1N plan-2 C10 0.020 +R1N plan-2 C11 0.020 +R1N plan-2 C12 0.020 +R1N plan-2 C13 0.020 +R1N plan-2 C14 0.020 +R1N plan-2 C15 0.020 +R1N plan-2 C16 0.020 +R1N plan-2 C17 0.020 +R1N plan-2 C18 0.020 +R1N plan-2 C19 0.020 +R1N plan-3 C4 0.020 +R1N plan-3 C5 0.020 +R1N plan-3 C6 0.020 +R1N plan-3 C7 0.020 +R1N plan-3 C8 0.020 +R1N plan-3 C9 0.020 +R1N plan-3 H10 0.020 +R1N plan-3 H7 0.020 +R1N plan-3 H8 0.020 +R1N plan-3 H9 0.020 +R1N plan-3 N1 0.020 +R1N plan-3 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +R1N ring-1 C1 NO +R1N ring-1 C4 NO +R1N ring-1 C5 NO +R1N ring-1 N1 NO +R1N ring-1 N2 NO +R1N ring-2 C10 YES +R1N ring-2 C12 YES +R1N ring-2 C14 YES +R1N ring-2 C16 YES +R1N ring-2 C18 YES +R1N ring-3 C4 YES +R1N ring-3 C5 YES +R1N ring-3 C6 YES +R1N ring-3 C7 YES +R1N ring-3 C8 YES +R1N ring-3 C9 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R1N acedrg 311 'dictionary generator' +R1N 'acedrg_database' 12 'data source' +R1N rdkit 2019.09.1 'Chemoinformatics tool' +R1N servalcat 0.4.93 'optimization tool' +R1N metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/R1Z.cif b/r/R1Z.cif index 5d66650d2..629954c82 100644 --- a/r/R1Z.cif +++ b/r/R1Z.cif @@ -7,185 +7,264 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -R1Z R1Z 'Delta-[Ru(bpy)2dppz]2+ ' NON-POLYMER 73 47 . +R1Z R1Z Delta-[Ru(bpy)2dppz]2+ NON-POLYMER 72 46 . data_comp_R1Z loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -R1Z RU1 RU RU 0 14.065 4.821 15.444 -R1Z N7 N N 0.000 12.887 4.131 16.990 -R1Z C29 C CR16 0.000 11.707 4.643 17.379 -R1Z C30 C CR16 0.000 10.927 4.025 18.344 -R1Z C31 C CR16 0.000 11.381 2.861 18.940 -R1Z C32 C CR16 0.000 12.603 2.323 18.555 -R1Z C33 C CR56 0.000 13.326 2.994 17.583 -R1Z C34 C CR56 0.000 14.648 2.503 17.144 -R1Z N8 N N 0.000 15.226 3.310 16.124 -R1Z C38 C CR16 0.000 16.417 2.972 15.654 -R1Z C37 C CR16 0.000 17.149 1.808 16.219 -R1Z C36 C CR16 0.000 16.609 1.083 17.192 -R1Z C35 C CR16 0.000 15.291 1.437 17.689 -R1Z N6 N N 0.000 13.375 3.489 14.020 -R1Z C28 C CR16 0.000 12.363 2.627 14.194 -R1Z C27 C CR16 0.000 11.982 1.733 13.212 -R1Z C26 C CR16 0.000 12.673 1.733 12.015 -R1Z C25 C CR16 0.000 13.717 2.615 11.814 -R1Z C24 C CR56 0.000 14.028 3.458 12.853 -R1Z C23 C CR56 0.000 15.113 4.438 12.720 -R1Z N5 N N 0.000 15.266 5.260 13.877 -R1Z C19 C CR16 0.000 16.180 6.213 13.849 -R1Z C20 C CR16 0.000 17.058 6.406 12.675 -R1Z C21 C CR16 0.000 16.935 5.613 11.615 -R1Z C22 C CR16 0.000 15.906 4.582 11.620 -R1Z C10 C CR16 0.000 11.562 13.213 16.779 -R1Z C11 C CR66 0.000 12.304 12.030 16.901 -R1Z N4 N N 0.000 11.891 10.927 16.219 -R1Z C12 C CR66 0.000 12.645 9.826 16.322 -R1Z C1 C CR66 0.000 12.287 8.648 15.603 -R1Z C13 C CR16 0.000 11.148 8.593 14.756 -R1Z C14 C CR16 0.000 10.890 7.420 14.038 -R1Z C15 C CR16 0.000 11.740 6.353 14.225 -R1Z N1 N N 0.000 12.790 6.369 15.037 -R1Z C2 C CR56 0.000 13.067 7.488 15.724 -R1Z C3 C CR56 0.000 14.183 7.470 16.561 -R1Z C9 C CR16 0.000 11.961 14.329 17.477 -R1Z C8 C CR16 0.000 13.074 14.295 18.289 -R1Z C7 C CR16 0.000 13.856 13.160 18.400 -R1Z C6 C CR66 0.000 13.480 12.015 17.694 -R1Z N3 N N 0.000 14.216 10.876 17.815 -R1Z C5 C CR66 0.000 13.811 9.794 17.132 -R1Z C4 C CR66 0.000 14.583 8.603 17.248 -R1Z C18 C CR16 0.000 15.749 8.486 18.063 -R1Z C17 C CR16 0.000 16.425 7.268 18.153 -R1Z C16 C CR16 0.000 15.940 6.215 17.409 -R1Z N2 N N 0.000 14.865 6.298 16.632 -R1Z H291 H H 0.000 11.357 5.560 16.928 -R1Z H301 H H 0.000 9.975 4.447 18.628 -R1Z H311 H H 0.000 10.789 2.374 19.700 -R1Z H321 H H 0.000 12.976 1.412 18.999 -R1Z H381 H H 0.000 16.860 3.546 14.854 -R1Z H371 H H 0.000 18.125 1.550 15.836 -R1Z H361 H H 0.000 17.143 0.241 17.608 -R1Z H351 H H 0.000 14.830 0.863 18.479 -R1Z H281 H H 0.000 11.828 2.632 15.132 -R1Z H271 H H 0.000 11.162 1.049 13.376 -R1Z H261 H H 0.000 12.396 1.041 11.234 -R1Z H251 H H 0.000 14.264 2.641 10.883 -R1Z H191 H H 0.000 16.289 6.866 14.703 -R1Z H201 H H 0.000 17.799 7.191 12.679 -R1Z H211 H H 0.000 17.588 5.731 10.763 -R1Z H221 H H 0.000 15.773 3.939 10.762 -R1Z H101 H H 0.000 10.688 13.248 16.145 -R1Z H131 H H 0.000 10.490 9.445 14.667 -R1Z H141 H H 0.000 10.052 7.354 13.360 -R1Z H151 H H 0.000 11.540 5.445 13.676 -R1Z H91 H H 0.000 11.395 15.244 17.388 -R1Z H81 H H 0.000 13.342 15.176 18.852 -R1Z H71 H H 0.000 14.740 13.159 19.020 -R1Z H181 H H 0.000 16.110 9.343 18.612 -R1Z H171 H H 0.000 17.295 7.155 18.782 -R1Z H161 H H 0.000 16.462 5.271 17.460 +R1Z RU1 RU1 RU RU 0.00 14.057 4.808 15.444 +R1Z N7 N7 N NRD6 1 12.903 4.161 16.978 +R1Z C29 C29 C CR16 0 11.701 4.614 17.374 +R1Z C30 C30 C CR16 0 10.955 4.027 18.365 +R1Z C31 C31 C CR16 0 11.461 2.918 18.991 +R1Z C32 C32 C CR16 0 12.693 2.427 18.613 +R1Z C33 C33 C CR6 0 13.409 3.071 17.596 +R1Z C34 C34 C CR6 0 14.756 2.616 17.108 +R1Z N8 N8 N NRD6 1 15.284 3.339 16.095 +R1Z C38 C38 C CR16 0 16.489 2.981 15.621 +R1Z C37 C37 C CR16 0 17.212 1.919 16.105 +R1Z C36 C36 C CR16 0 16.680 1.182 17.131 +R1Z C35 C35 C CR16 0 15.447 1.523 17.644 +R1Z N6 N6 N NRD6 1 13.267 3.519 14.102 +R1Z C28 C28 C CR16 0 12.259 2.647 14.269 +R1Z C27 C27 C CR16 0 11.849 1.764 13.301 +R1Z C26 C26 C CR16 0 12.498 1.771 12.095 +R1Z C25 C25 C CR16 0 13.535 2.655 11.887 +R1Z C24 C24 C CR6 0 13.909 3.532 12.912 +R1Z C23 C23 C CR6 0 15.024 4.532 12.787 +R1Z N5 N5 N NRD6 1 15.234 5.308 13.875 +R1Z C19 C19 C CR16 0 16.217 6.223 13.820 +R1Z C20 C20 C CR16 0 17.023 6.410 12.724 +R1Z C21 C21 C CR16 0 16.815 5.625 11.621 +R1Z C22 C22 C CR16 0 15.813 4.677 11.640 +R1Z C10 C10 C CR16 0 11.615 13.233 16.688 +R1Z C11 C11 C CR66 0 12.339 12.017 16.825 +R1Z N4 N4 N NRD6 0 11.985 10.937 16.092 +R1Z C12 C12 C CR66 0 12.699 9.827 16.262 +R1Z C1 C1 C CR66 0 12.342 8.641 15.484 +R1Z C13 C13 C CR16 0 11.278 8.644 14.574 +R1Z C14 C14 C CR16 0 10.991 7.502 13.874 +R1Z C15 C15 C CR16 0 11.776 6.362 14.092 +R1Z N1 N1 N NRD6 1 12.792 6.315 14.941 +R1Z C2 C2 C CR66 0 13.078 7.440 15.637 +R1Z C3 C3 C CR66 0 14.198 7.383 16.573 +R1Z C9 C9 C CR16 0 11.967 14.323 17.423 +R1Z C8 C8 C CR16 0 13.049 14.268 18.327 +R1Z C7 C7 C CR16 0 13.768 13.123 18.487 +R1Z C6 C6 C CR66 0 13.434 11.961 17.739 +R1Z N3 N3 N NRD6 0 14.152 10.827 17.903 +R1Z C5 C5 C CR66 0 13.793 9.772 17.176 +R1Z C4 C4 C CR66 0 14.549 8.529 17.329 +R1Z C18 C18 C CR16 0 15.630 8.423 18.213 +R1Z C17 C17 C CR16 0 16.300 7.233 18.313 +R1Z C16 C16 C CR16 0 15.879 6.153 17.524 +R1Z N2 N2 N NRD6 1 14.862 6.209 16.678 +R1Z H291 H291 H H 0 11.350 5.375 16.946 +R1Z H301 H301 H H 0 10.115 4.379 18.609 +R1Z H311 H311 H H 0 10.972 2.493 19.676 +R1Z H321 H321 H H 0 13.043 1.667 19.041 +R1Z H381 H381 H H 0 16.857 3.485 14.916 +R1Z H371 H371 H H 0 18.054 1.703 15.740 +R1Z H361 H361 H H 0 17.154 0.448 17.484 +R1Z H351 H351 H H 0 15.080 1.019 18.348 +R1Z H281 H281 H H 0 11.811 2.639 15.097 +R1Z H271 H271 H H 0 11.137 1.167 13.464 +R1Z H261 H261 H H 0 12.238 1.177 11.410 +R1Z H251 H251 H H 0 13.982 2.663 11.060 +R1Z H191 H191 H H 0 16.364 6.764 14.576 +R1Z H201 H201 H H 0 17.702 7.064 12.732 +R1Z H211 H211 H H 0 17.352 5.730 10.853 +R1Z H221 H221 H H 0 15.668 4.137 10.885 +R1Z H101 H101 H H 0 10.890 13.279 16.086 +R1Z H131 H131 H H 0 10.760 9.419 14.440 +R1Z H141 H141 H H 0 10.281 7.481 13.257 +R1Z H151 H151 H H 0 11.571 5.583 13.606 +R1Z H91 H91 H H 0 11.480 15.126 17.326 +R1Z H81 H81 H H 0 13.278 15.035 18.828 +R1Z H71 H71 H H 0 14.490 13.097 19.095 +R1Z H181 H181 H H 0 15.900 9.159 18.736 +R1Z H171 H171 H H 0 17.029 7.138 18.900 +R1Z H161 H161 H H 0 16.346 5.340 17.601 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R1Z N7 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +R1Z C29 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +R1Z C30 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +R1Z C31 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +R1Z C32 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +R1Z C33 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +R1Z C34 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +R1Z N8 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +R1Z C38 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +R1Z C37 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +R1Z C36 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +R1Z C35 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +R1Z N6 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +R1Z C28 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +R1Z C27 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +R1Z C26 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +R1Z C25 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +R1Z C24 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +R1Z C23 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +R1Z N5 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +R1Z C19 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +R1Z C20 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +R1Z C21 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +R1Z C22 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +R1Z C10 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +R1Z C11 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +R1Z N4 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +R1Z C12 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +R1Z C1 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +R1Z C13 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +R1Z C14 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +R1Z C15 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +R1Z N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +R1Z C2 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +R1Z C3 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +R1Z C9 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +R1Z C8 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +R1Z C7 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +R1Z C6 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +R1Z N3 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +R1Z C5 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +R1Z C4 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +R1Z C18 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +R1Z C17 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +R1Z C16 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +R1Z N2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +R1Z H291 H(C[6a]C[6a]N[6a]) +R1Z H301 H(C[6a]C[6a]2) +R1Z H311 H(C[6a]C[6a]2) +R1Z H321 H(C[6a]C[6a]2) +R1Z H381 H(C[6a]C[6a]N[6a]) +R1Z H371 H(C[6a]C[6a]2) +R1Z H361 H(C[6a]C[6a]2) +R1Z H351 H(C[6a]C[6a]2) +R1Z H281 H(C[6a]C[6a]N[6a]) +R1Z H271 H(C[6a]C[6a]2) +R1Z H261 H(C[6a]C[6a]2) +R1Z H251 H(C[6a]C[6a]2) +R1Z H191 H(C[6a]C[6a]N[6a]) +R1Z H201 H(C[6a]C[6a]2) +R1Z H211 H(C[6a]C[6a]2) +R1Z H221 H(C[6a]C[6a]2) +R1Z H101 H(C[6a]C[6a,6a]C[6a]) +R1Z H131 H(C[6a]C[6a,6a]C[6a]) +R1Z H141 H(C[6a]C[6a]2) +R1Z H151 H(C[6a]C[6a]N[6a]) +R1Z H91 H(C[6a]C[6a]2) +R1Z H81 H(C[6a]C[6a]2) +R1Z H71 H(C[6a]C[6a,6a]C[6a]) +R1Z H181 H(C[6a]C[6a,6a]C[6a]) +R1Z H171 H(C[6a]C[6a]2) +R1Z H161 H(C[6a]C[6a]N[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R1Z C21 C22 DOUB 1.379 0.020 1.379 0.020 -R1Z C21 C20 SING 1.373 0.020 1.373 0.020 -R1Z C22 C23 SING 1.388 0.016 1.388 0.016 -R1Z C25 C26 DOUB 1.379 0.020 1.379 0.020 -R1Z C25 C24 SING 1.388 0.016 1.388 0.016 -R1Z C26 C27 SING 1.373 0.020 1.373 0.020 -R1Z C20 C19 DOUB 1.381 0.018 1.381 0.018 -R1Z C23 C24 SING 1.468 0.018 1.468 0.018 -R1Z C23 N5 DOUB 1.362 0.015 1.362 0.015 -R1Z C24 N6 DOUB 1.362 0.015 1.362 0.015 -R1Z C27 C28 DOUB 1.381 0.018 1.381 0.018 -R1Z C19 N5 SING 1.343 0.016 1.343 0.016 -R1Z N5 RU1 SING 2.075 0.020 2.075 0.020 -R1Z N6 C28 SING 1.343 0.016 1.343 0.016 -R1Z N6 RU1 SING 2.075 0.020 2.075 0.020 -R1Z C14 C15 DOUB 1.381 0.018 1.381 0.018 -R1Z C14 C13 SING 1.360 0.017 1.360 0.017 -R1Z C15 N1 SING 1.331 0.016 1.331 0.016 -R1Z C13 C1 DOUB 1.397 0.014 1.397 0.014 -R1Z N1 RU1 SING 2.075 0.020 2.075 0.020 -R1Z N1 C2 DOUB 1.368 0.015 1.368 0.015 -R1Z RU1 N8 SING 2.075 0.020 2.075 0.020 -R1Z RU1 N2 SING 2.075 0.020 2.075 0.020 -R1Z RU1 N7 SING 2.075 0.020 2.075 0.020 -R1Z C1 C2 SING 1.388 0.015 1.388 0.015 -R1Z C1 C12 SING 1.458 0.015 1.458 0.015 -R1Z C38 N8 DOUB 1.343 0.016 1.343 0.016 -R1Z C38 C37 SING 1.381 0.018 1.381 0.018 -R1Z C2 C3 SING 1.425 0.018 1.425 0.018 -R1Z N8 C34 SING 1.362 0.015 1.362 0.015 -R1Z N4 C12 DOUB 1.329 0.011 1.329 0.011 -R1Z N4 C11 SING 1.348 0.013 1.348 0.013 -R1Z C37 C36 DOUB 1.373 0.020 1.373 0.020 -R1Z C12 C5 SING 1.437 0.020 1.437 0.020 -R1Z C3 N2 DOUB 1.368 0.015 1.368 0.015 -R1Z C3 C4 SING 1.388 0.015 1.388 0.015 -R1Z N2 C16 SING 1.331 0.016 1.331 0.016 -R1Z C10 C11 DOUB 1.414 0.011 1.414 0.011 -R1Z C10 C9 SING 1.372 0.017 1.372 0.017 -R1Z C11 C6 SING 1.420 0.015 1.420 0.015 -R1Z N7 C29 DOUB 1.343 0.016 1.343 0.016 -R1Z N7 C33 SING 1.362 0.015 1.362 0.015 -R1Z C5 C4 SING 1.458 0.015 1.458 0.015 -R1Z C5 N3 DOUB 1.329 0.011 1.329 0.011 -R1Z C34 C33 SING 1.468 0.018 1.468 0.018 -R1Z C34 C35 DOUB 1.388 0.016 1.388 0.016 -R1Z C36 C35 SING 1.379 0.020 1.379 0.020 -R1Z C4 C18 DOUB 1.397 0.014 1.397 0.014 -R1Z C29 C30 SING 1.381 0.018 1.381 0.018 -R1Z C16 C17 DOUB 1.381 0.018 1.381 0.018 -R1Z C9 C8 DOUB 1.373 0.020 1.373 0.020 -R1Z C33 C32 DOUB 1.388 0.016 1.388 0.016 -R1Z C6 N3 SING 1.348 0.013 1.348 0.013 -R1Z C6 C7 DOUB 1.414 0.011 1.414 0.011 -R1Z C18 C17 SING 1.360 0.017 1.360 0.017 -R1Z C8 C7 SING 1.372 0.017 1.372 0.017 -R1Z C30 C31 DOUB 1.373 0.020 1.373 0.020 -R1Z C32 C31 SING 1.379 0.020 1.379 0.020 -R1Z C29 H291 SING 1.082 0.013 0.945 0.020 -R1Z C30 H301 SING 1.082 0.013 0.945 0.020 -R1Z C31 H311 SING 1.082 0.013 0.958 0.020 -R1Z C32 H321 SING 1.082 0.013 0.946 0.020 -R1Z C38 H381 SING 1.082 0.013 0.945 0.020 -R1Z C37 H371 SING 1.082 0.013 0.945 0.020 -R1Z C36 H361 SING 1.082 0.013 0.958 0.020 -R1Z C35 H351 SING 1.082 0.013 0.946 0.020 -R1Z C28 H281 SING 1.082 0.013 0.945 0.020 -R1Z C27 H271 SING 1.082 0.013 0.945 0.020 -R1Z C26 H261 SING 1.082 0.013 0.958 0.020 -R1Z C25 H251 SING 1.082 0.013 0.946 0.020 -R1Z C19 H191 SING 1.082 0.013 0.945 0.020 -R1Z C20 H201 SING 1.082 0.013 0.945 0.020 -R1Z C21 H211 SING 1.082 0.013 0.958 0.020 -R1Z C22 H221 SING 1.082 0.013 0.946 0.020 -R1Z C10 H101 SING 1.082 0.013 0.945 0.020 -R1Z C13 H131 SING 1.082 0.013 0.950 0.020 -R1Z C14 H141 SING 1.082 0.013 0.945 0.020 -R1Z C15 H151 SING 1.082 0.013 0.945 0.020 -R1Z C9 H91 SING 1.082 0.013 0.958 0.020 -R1Z C8 H81 SING 1.082 0.013 0.958 0.020 -R1Z C7 H71 SING 1.082 0.013 0.945 0.020 -R1Z C18 H181 SING 1.082 0.013 0.950 0.020 -R1Z C17 H171 SING 1.082 0.013 0.945 0.020 -R1Z C16 H161 SING 1.082 0.013 0.945 0.020 +R1Z N5 RU1 SINGLE n 2.07 0.06 2.07 0.06 +R1Z N6 RU1 SINGLE n 2.07 0.06 2.07 0.06 +R1Z N1 RU1 SINGLE n 2.07 0.06 2.07 0.06 +R1Z RU1 N8 SINGLE n 2.07 0.06 2.07 0.06 +R1Z RU1 N2 SINGLE n 2.07 0.06 2.07 0.06 +R1Z RU1 N7 SINGLE n 2.07 0.06 2.07 0.06 +R1Z C21 C22 DOUBLE y 1.379 0.0146 1.379 0.0146 +R1Z C20 C21 SINGLE y 1.373 0.0140 1.373 0.0140 +R1Z C23 C22 SINGLE y 1.384 0.0155 1.384 0.0155 +R1Z C26 C25 DOUBLE y 1.379 0.0146 1.379 0.0146 +R1Z C25 C24 SINGLE y 1.384 0.0155 1.384 0.0155 +R1Z C27 C26 SINGLE y 1.373 0.0140 1.373 0.0140 +R1Z C19 C20 DOUBLE y 1.376 0.0147 1.376 0.0147 +R1Z C24 C23 SINGLE n 1.483 0.0121 1.483 0.0121 +R1Z C23 N5 DOUBLE y 1.344 0.0153 1.344 0.0153 +R1Z N6 C24 DOUBLE y 1.344 0.0153 1.344 0.0153 +R1Z C28 C27 DOUBLE y 1.376 0.0147 1.376 0.0147 +R1Z N5 C19 SINGLE y 1.341 0.0174 1.341 0.0174 +R1Z N6 C28 SINGLE y 1.341 0.0174 1.341 0.0174 +R1Z C14 C15 DOUBLE y 1.402 0.0103 1.402 0.0103 +R1Z C13 C14 SINGLE y 1.369 0.0100 1.369 0.0100 +R1Z C15 N1 SINGLE y 1.325 0.0104 1.325 0.0104 +R1Z C1 C13 DOUBLE y 1.398 0.0100 1.398 0.0100 +R1Z N1 C2 DOUBLE y 1.352 0.0100 1.352 0.0100 +R1Z C1 C2 SINGLE y 1.416 0.0200 1.416 0.0200 +R1Z C12 C1 SINGLE y 1.460 0.0100 1.460 0.0100 +R1Z N8 C38 DOUBLE y 1.341 0.0174 1.341 0.0174 +R1Z C38 C37 SINGLE y 1.376 0.0147 1.376 0.0147 +R1Z C2 C3 SINGLE y 1.452 0.0200 1.452 0.0200 +R1Z C34 N8 SINGLE y 1.344 0.0153 1.344 0.0153 +R1Z N4 C12 DOUBLE y 1.329 0.0100 1.329 0.0100 +R1Z C11 N4 SINGLE y 1.353 0.0100 1.353 0.0100 +R1Z C37 C36 DOUBLE y 1.373 0.0140 1.373 0.0140 +R1Z C12 C5 SINGLE y 1.425 0.0100 1.425 0.0100 +R1Z C3 N2 SINGLE y 1.352 0.0100 1.352 0.0100 +R1Z C3 C4 DOUBLE y 1.416 0.0200 1.416 0.0200 +R1Z C16 N2 DOUBLE y 1.325 0.0104 1.325 0.0104 +R1Z C10 C11 DOUBLE y 1.422 0.0100 1.422 0.0100 +R1Z C10 C9 SINGLE y 1.361 0.0106 1.361 0.0106 +R1Z C11 C6 SINGLE y 1.430 0.0100 1.430 0.0100 +R1Z N7 C29 DOUBLE y 1.341 0.0174 1.341 0.0174 +R1Z N7 C33 SINGLE y 1.344 0.0153 1.344 0.0153 +R1Z C5 C4 SINGLE y 1.460 0.0100 1.460 0.0100 +R1Z N3 C5 DOUBLE y 1.329 0.0100 1.329 0.0100 +R1Z C33 C34 SINGLE n 1.483 0.0121 1.483 0.0121 +R1Z C34 C35 DOUBLE y 1.384 0.0155 1.384 0.0155 +R1Z C36 C35 SINGLE y 1.379 0.0146 1.379 0.0146 +R1Z C4 C18 SINGLE y 1.398 0.0100 1.398 0.0100 +R1Z C29 C30 SINGLE y 1.376 0.0147 1.376 0.0147 +R1Z C17 C16 SINGLE y 1.402 0.0103 1.402 0.0103 +R1Z C9 C8 DOUBLE y 1.410 0.0124 1.410 0.0124 +R1Z C32 C33 DOUBLE y 1.384 0.0155 1.384 0.0155 +R1Z C6 N3 SINGLE y 1.353 0.0100 1.353 0.0100 +R1Z C7 C6 DOUBLE y 1.422 0.0100 1.422 0.0100 +R1Z C18 C17 DOUBLE y 1.369 0.0100 1.369 0.0100 +R1Z C8 C7 SINGLE y 1.361 0.0106 1.361 0.0106 +R1Z C30 C31 DOUBLE y 1.373 0.0140 1.373 0.0140 +R1Z C31 C32 SINGLE y 1.379 0.0146 1.379 0.0146 +R1Z C29 H291 SINGLE n 1.085 0.0150 0.944 0.0200 +R1Z C30 H301 SINGLE n 1.085 0.0150 0.943 0.0187 +R1Z C31 H311 SINGLE n 1.085 0.0150 0.943 0.0195 +R1Z C32 H321 SINGLE n 1.085 0.0150 0.944 0.0200 +R1Z C38 H381 SINGLE n 1.085 0.0150 0.944 0.0200 +R1Z C37 H371 SINGLE n 1.085 0.0150 0.943 0.0187 +R1Z C36 H361 SINGLE n 1.085 0.0150 0.943 0.0195 +R1Z C35 H351 SINGLE n 1.085 0.0150 0.944 0.0200 +R1Z C28 H281 SINGLE n 1.085 0.0150 0.944 0.0200 +R1Z C27 H271 SINGLE n 1.085 0.0150 0.943 0.0187 +R1Z C26 H261 SINGLE n 1.085 0.0150 0.943 0.0195 +R1Z C25 H251 SINGLE n 1.085 0.0150 0.944 0.0200 +R1Z C19 H191 SINGLE n 1.085 0.0150 0.944 0.0200 +R1Z C20 H201 SINGLE n 1.085 0.0150 0.943 0.0187 +R1Z C21 H211 SINGLE n 1.085 0.0150 0.943 0.0195 +R1Z C22 H221 SINGLE n 1.085 0.0150 0.944 0.0200 +R1Z C10 H101 SINGLE n 1.085 0.0150 0.944 0.0200 +R1Z C13 H131 SINGLE n 1.085 0.0150 0.943 0.0165 +R1Z C14 H141 SINGLE n 1.085 0.0150 0.941 0.0183 +R1Z C15 H151 SINGLE n 1.085 0.0150 0.942 0.0200 +R1Z C9 H91 SINGLE n 1.085 0.0150 0.944 0.0200 +R1Z C8 H81 SINGLE n 1.085 0.0150 0.944 0.0200 +R1Z C7 H71 SINGLE n 1.085 0.0150 0.944 0.0200 +R1Z C18 H181 SINGLE n 1.085 0.0150 0.943 0.0165 +R1Z C17 H171 SINGLE n 1.085 0.0150 0.941 0.0183 +R1Z C16 H161 SINGLE n 1.085 0.0150 0.942 0.0200 loop_ _chem_comp_angle.comp_id @@ -194,155 +273,155 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -R1Z N5 RU1 N6 90.000 3.00 -R1Z N5 RU1 N1 180.000 3.00 -R1Z N5 RU1 N8 90.000 3.00 -R1Z N5 RU1 N2 90.000 3.00 -R1Z N5 RU1 N7 90.000 3.00 -R1Z N6 RU1 N1 90.000 3.00 -R1Z N6 RU1 N8 180.000 3.00 -R1Z N6 RU1 N2 90.000 3.00 -R1Z N6 RU1 N7 90.000 3.00 -R1Z N1 RU1 N8 90.000 3.00 -R1Z N1 RU1 N2 90.000 3.00 -R1Z N1 RU1 N7 90.000 3.00 -R1Z N8 RU1 N2 90.000 3.00 -R1Z N8 RU1 N7 90.000 3.00 -R1Z N2 RU1 N7 180.000 3.00 -R1Z RU1 N7 C29 136.459 3.00 -R1Z RU1 N7 C33 105.239 3.00 -R1Z C29 N7 C33 118.302 1.24 -R1Z N7 C29 C30 122.579 1.29 -R1Z N7 C29 H291 118.594 0.86 -R1Z C30 C29 H291 118.826 1.21 -R1Z C29 C30 C31 119.103 1.12 -R1Z C29 C30 H301 120.262 1.14 -R1Z C31 C30 H301 120.635 1.02 -R1Z C30 C31 C32 119.417 1.22 -R1Z C30 C31 H311 120.552 0.98 -R1Z C32 C31 H311 120.031 1.05 -R1Z C33 C32 C31 119.581 1.19 -R1Z C33 C32 H321 119.875 1.02 -R1Z C31 C32 H321 120.544 1.05 -R1Z N7 C33 C34 112.142 1.12 -R1Z N7 C33 C32 121.018 1.25 -R1Z C34 C33 C32 126.840 1.14 -R1Z N8 C34 C33 112.142 1.12 -R1Z N8 C34 C35 121.018 1.25 -R1Z C33 C34 C35 126.840 1.14 -R1Z RU1 N8 C38 136.459 3.00 -R1Z RU1 N8 C34 105.239 3.00 -R1Z C38 N8 C34 118.302 1.24 -R1Z N8 C38 C37 122.579 1.29 -R1Z N8 C38 H381 118.594 0.86 -R1Z C37 C38 H381 118.826 1.21 -R1Z C38 C37 C36 119.103 1.12 -R1Z C38 C37 H371 120.262 1.14 -R1Z C36 C37 H371 120.635 1.02 -R1Z C37 C36 C35 119.417 1.22 -R1Z C37 C36 H361 120.552 0.98 -R1Z C35 C36 H361 120.031 1.05 -R1Z C34 C35 C36 119.581 1.19 -R1Z C34 C35 H351 119.875 1.02 -R1Z C36 C35 H351 120.544 1.05 -R1Z C24 N6 C28 118.302 1.24 -R1Z C24 N6 RU1 105.239 3.00 -R1Z C28 N6 RU1 136.459 3.00 -R1Z C27 C28 N6 122.579 1.29 -R1Z C27 C28 H281 118.826 1.21 -R1Z N6 C28 H281 118.594 0.86 -R1Z C26 C27 C28 119.103 1.12 -R1Z C26 C27 H271 120.635 1.02 -R1Z C28 C27 H271 120.262 1.14 -R1Z C25 C26 C27 119.417 1.22 -R1Z C25 C26 H261 120.031 1.05 -R1Z C27 C26 H261 120.552 0.98 -R1Z C26 C25 C24 119.581 1.19 -R1Z C26 C25 H251 120.544 1.05 -R1Z C24 C25 H251 119.875 1.02 -R1Z C25 C24 C23 126.840 1.14 -R1Z C25 C24 N6 121.018 1.25 -R1Z C23 C24 N6 112.142 1.12 -R1Z C22 C23 C24 126.840 1.14 -R1Z C22 C23 N5 121.018 1.25 -R1Z C24 C23 N5 112.142 1.12 -R1Z C23 N5 C19 118.302 1.24 -R1Z C23 N5 RU1 105.239 3.00 -R1Z C19 N5 RU1 136.459 3.00 -R1Z C20 C19 N5 122.579 1.29 -R1Z C20 C19 H191 118.826 1.21 -R1Z N5 C19 H191 118.594 0.86 -R1Z C21 C20 C19 119.103 1.12 -R1Z C21 C20 H201 120.635 1.02 -R1Z C19 C20 H201 120.262 1.14 -R1Z C22 C21 C20 119.417 1.22 -R1Z C22 C21 H211 120.031 1.05 -R1Z C20 C21 H211 120.552 0.98 -R1Z C21 C22 C23 119.581 1.19 -R1Z C21 C22 H221 120.544 1.05 -R1Z C23 C22 H221 119.875 1.02 -R1Z C11 C10 C9 120.013 0.69 -R1Z C11 C10 H101 119.825 1.09 -R1Z C9 C10 H101 120.162 1.05 -R1Z N4 C11 C10 119.330 0.75 -R1Z N4 C11 C6 121.408 0.70 -R1Z C10 C11 C6 119.262 0.62 -R1Z C12 N4 C11 116.612 0.82 -R1Z C1 C12 N4 117.818 1.11 -R1Z C1 C12 C5 120.202 0.78 -R1Z N4 C12 C5 121.980 1.26 -R1Z C13 C1 C2 117.921 1.07 -R1Z C13 C1 C12 123.314 1.07 -R1Z C2 C1 C12 118.765 0.82 -R1Z C14 C13 C1 119.356 0.78 -R1Z C14 C13 H131 120.270 0.85 -R1Z C1 C13 H131 120.374 0.65 -R1Z C15 C14 C13 119.727 1.04 -R1Z C15 C14 H141 120.067 1.14 -R1Z C13 C14 H141 120.206 0.99 -R1Z C14 C15 N1 122.554 1.04 -R1Z C14 C15 H151 118.827 1.21 -R1Z N1 C15 H151 118.619 0.63 -R1Z C15 N1 RU1 137.759 3.00 -R1Z C15 N1 C2 117.628 0.91 -R1Z RU1 N1 C2 104.613 3.00 -R1Z N1 C2 C1 122.814 1.47 -R1Z N1 C2 C3 113.080 0.88 -R1Z C1 C2 C3 121.033 1.36 -R1Z C2 C3 N2 113.080 0.88 -R1Z C2 C3 C4 121.033 1.36 -R1Z N2 C3 C4 122.814 1.47 -R1Z C10 C9 C8 120.725 0.85 -R1Z C10 C9 H91 119.536 0.99 -R1Z C8 C9 H91 119.739 1.29 -R1Z C9 C8 C7 120.725 0.85 -R1Z C9 C8 H81 119.739 1.29 -R1Z C7 C8 H81 119.536 0.99 -R1Z C6 C7 C8 120.013 0.69 -R1Z C6 C7 H71 119.825 1.09 -R1Z C8 C7 H71 120.162 1.05 -R1Z C11 C6 N3 121.408 0.70 -R1Z C11 C6 C7 119.262 0.62 -R1Z N3 C6 C7 119.330 0.75 -R1Z C5 N3 C6 116.612 0.82 -R1Z C12 C5 C4 120.202 0.78 -R1Z C12 C5 N3 121.980 1.26 -R1Z C4 C5 N3 117.818 1.11 -R1Z C3 C4 C5 118.765 0.82 -R1Z C3 C4 C18 117.921 1.07 -R1Z C5 C4 C18 123.314 1.07 -R1Z C4 C18 C17 119.356 0.78 -R1Z C4 C18 H181 120.374 0.65 -R1Z C17 C18 H181 120.270 0.85 -R1Z C16 C17 C18 119.727 1.04 -R1Z C16 C17 H171 120.067 1.14 -R1Z C18 C17 H171 120.206 0.99 -R1Z N2 C16 C17 122.554 1.04 -R1Z N2 C16 H161 118.619 0.63 -R1Z C17 C16 H161 118.827 1.21 -R1Z RU1 N2 C3 104.613 3.00 -R1Z RU1 N2 C16 137.759 3.00 -R1Z C3 N2 C16 117.628 0.91 +R1Z RU1 N5 C23 121.2895 5.0 +R1Z RU1 N5 C19 121.2895 5.0 +R1Z RU1 N6 C24 121.2895 5.0 +R1Z RU1 N6 C28 121.2895 5.0 +R1Z RU1 N1 C15 121.4075 5.0 +R1Z RU1 N1 C2 121.4075 5.0 +R1Z RU1 N8 C38 121.2895 5.0 +R1Z RU1 N8 C34 121.2895 5.0 +R1Z RU1 N2 C3 121.4075 5.0 +R1Z RU1 N2 C16 121.4075 5.0 +R1Z RU1 N7 C29 121.2895 5.0 +R1Z RU1 N7 C33 121.2895 5.0 +R1Z C29 N7 C33 117.421 1.50 +R1Z N7 C29 C30 123.665 1.50 +R1Z N7 C29 H291 117.868 1.86 +R1Z C30 C29 H291 118.470 1.50 +R1Z C29 C30 C31 118.494 1.50 +R1Z C29 C30 H301 120.683 1.50 +R1Z C31 C30 H301 120.818 1.50 +R1Z C30 C31 C32 119.277 1.50 +R1Z C30 C31 H311 120.455 1.50 +R1Z C32 C31 H311 120.268 1.50 +R1Z C33 C32 C31 119.060 1.50 +R1Z C33 C32 H321 120.367 1.50 +R1Z C31 C32 H321 120.573 1.50 +R1Z N7 C33 C34 116.581 1.50 +R1Z N7 C33 C32 122.085 1.50 +R1Z C34 C33 C32 121.334 1.50 +R1Z N8 C34 C33 116.581 1.50 +R1Z N8 C34 C35 122.085 1.50 +R1Z C33 C34 C35 121.334 1.50 +R1Z C38 N8 C34 117.421 1.50 +R1Z N8 C38 C37 123.665 1.50 +R1Z N8 C38 H381 117.868 1.86 +R1Z C37 C38 H381 118.470 1.50 +R1Z C38 C37 C36 118.494 1.50 +R1Z C38 C37 H371 120.683 1.50 +R1Z C36 C37 H371 120.818 1.50 +R1Z C37 C36 C35 119.277 1.50 +R1Z C37 C36 H361 120.455 1.50 +R1Z C35 C36 H361 120.268 1.50 +R1Z C34 C35 C36 119.060 1.50 +R1Z C34 C35 H351 120.367 1.50 +R1Z C36 C35 H351 120.573 1.50 +R1Z C24 N6 C28 117.421 1.50 +R1Z C27 C28 N6 123.665 1.50 +R1Z C27 C28 H281 118.470 1.50 +R1Z N6 C28 H281 117.868 1.86 +R1Z C26 C27 C28 118.494 1.50 +R1Z C26 C27 H271 120.818 1.50 +R1Z C28 C27 H271 120.683 1.50 +R1Z C25 C26 C27 119.277 1.50 +R1Z C25 C26 H261 120.268 1.50 +R1Z C27 C26 H261 120.455 1.50 +R1Z C26 C25 C24 119.060 1.50 +R1Z C26 C25 H251 120.573 1.50 +R1Z C24 C25 H251 120.367 1.50 +R1Z C25 C24 C23 121.334 1.50 +R1Z C25 C24 N6 122.085 1.50 +R1Z C23 C24 N6 116.581 1.50 +R1Z C22 C23 C24 121.334 1.50 +R1Z C22 C23 N5 122.085 1.50 +R1Z C24 C23 N5 116.581 1.50 +R1Z C23 N5 C19 117.421 1.50 +R1Z C20 C19 N5 123.665 1.50 +R1Z C20 C19 H191 118.470 1.50 +R1Z N5 C19 H191 117.868 1.86 +R1Z C21 C20 C19 118.494 1.50 +R1Z C21 C20 H201 120.818 1.50 +R1Z C19 C20 H201 120.683 1.50 +R1Z C22 C21 C20 119.277 1.50 +R1Z C22 C21 H211 120.268 1.50 +R1Z C20 C21 H211 120.455 1.50 +R1Z C21 C22 C23 119.060 1.50 +R1Z C21 C22 H221 120.573 1.50 +R1Z C23 C22 H221 120.367 1.50 +R1Z C11 C10 C9 120.142 1.50 +R1Z C11 C10 H101 119.652 1.53 +R1Z C9 C10 H101 120.207 1.50 +R1Z N4 C11 C10 119.544 1.50 +R1Z N4 C11 C6 121.394 1.50 +R1Z C10 C11 C6 119.062 1.50 +R1Z C12 N4 C11 116.796 1.50 +R1Z C1 C12 N4 118.567 1.50 +R1Z C1 C12 C5 119.623 1.50 +R1Z N4 C12 C5 121.811 1.50 +R1Z C13 C1 C2 118.239 1.50 +R1Z C13 C1 C12 121.337 1.50 +R1Z C2 C1 C12 120.424 1.50 +R1Z C14 C13 C1 119.240 1.50 +R1Z C14 C13 H131 120.391 1.50 +R1Z C1 C13 H131 120.369 1.50 +R1Z C15 C14 C13 118.678 1.50 +R1Z C15 C14 H141 120.472 1.50 +R1Z C13 C14 H141 120.851 1.50 +R1Z C14 C15 N1 124.071 1.50 +R1Z C14 C15 H151 118.169 1.50 +R1Z N1 C15 H151 117.760 1.50 +R1Z C15 N1 C2 117.185 1.50 +R1Z N1 C2 C1 122.586 1.50 +R1Z N1 C2 C3 117.460 1.50 +R1Z C1 C2 C3 119.954 1.50 +R1Z C2 C3 N2 117.460 1.50 +R1Z C2 C3 C4 119.954 1.50 +R1Z N2 C3 C4 122.586 1.50 +R1Z C10 C9 C8 120.796 1.50 +R1Z C10 C9 H91 119.521 1.50 +R1Z C8 C9 H91 119.683 1.50 +R1Z C9 C8 C7 120.796 1.50 +R1Z C9 C8 H81 119.683 1.50 +R1Z C7 C8 H81 119.521 1.50 +R1Z C6 C7 C8 120.142 1.50 +R1Z C6 C7 H71 119.652 1.53 +R1Z C8 C7 H71 120.207 1.50 +R1Z C11 C6 N3 121.394 1.50 +R1Z C11 C6 C7 119.062 1.50 +R1Z N3 C6 C7 119.544 1.50 +R1Z C5 N3 C6 116.796 1.50 +R1Z C12 C5 C4 119.623 1.50 +R1Z C12 C5 N3 121.811 1.50 +R1Z C4 C5 N3 118.567 1.50 +R1Z C3 C4 C5 120.424 1.50 +R1Z C3 C4 C18 118.239 1.50 +R1Z C5 C4 C18 121.337 1.50 +R1Z C4 C18 C17 119.240 1.50 +R1Z C4 C18 H181 120.369 1.50 +R1Z C17 C18 H181 120.391 1.50 +R1Z C16 C17 C18 118.678 1.50 +R1Z C16 C17 H171 120.472 1.50 +R1Z C18 C17 H171 120.850 1.50 +R1Z N2 C16 C17 124.071 1.50 +R1Z N2 C16 H161 117.760 1.50 +R1Z C17 C16 H161 118.169 1.50 +R1Z C3 N2 C16 117.185 1.50 +R1Z N6 RU1 N8 90.0 2.69 +R1Z N6 RU1 N5 90.0 2.69 +R1Z N6 RU1 N7 90.0 2.69 +R1Z N6 RU1 N1 90.0 2.69 +R1Z N6 RU1 N2 180.0 3.12 +R1Z N8 RU1 N5 90.0 2.69 +R1Z N8 RU1 N7 90.0 2.69 +R1Z N8 RU1 N1 180.0 3.12 +R1Z N8 RU1 N2 90.0 2.69 +R1Z N5 RU1 N7 180.0 3.12 +R1Z N5 RU1 N1 90.0 2.69 +R1Z N5 RU1 N2 90.0 2.69 +R1Z N7 RU1 N1 90.0 2.69 +R1Z N7 RU1 N2 90.0 2.69 +R1Z N1 RU1 N2 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -354,317 +433,256 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -R1Z P_sp2_sp2_1 C9 C10 C11 C6 0.000 10.00 2 -R1Z P_sp2_sp2_2 C9 C10 C11 N4 180.000 10.00 2 -R1Z P_sp2_sp2_3 H101 C10 C11 C6 180.000 10.00 2 -R1Z P_sp2_sp2_4 H101 C10 C11 N4 0.000 10.00 2 -R1Z P_sp2_sp2_5 N4 C11 C6 N3 0.000 10.00 2 -R1Z P_sp2_sp2_6 N4 C11 C6 C7 180.000 10.00 2 -R1Z P_sp2_sp2_7 C10 C11 C6 N3 180.000 10.00 2 -R1Z P_sp2_sp2_8 C10 C11 C6 C7 0.000 10.00 2 -R1Z P_sp2_sp2_9 C11 C6 C7 C8 0.000 10.00 2 -R1Z P_sp2_sp2_10 C11 C6 C7 H71 180.000 10.00 2 -R1Z P_sp2_sp2_11 N3 C6 C7 C8 180.000 10.00 2 -R1Z P_sp2_sp2_12 N3 C6 C7 H71 0.000 10.00 2 -R1Z P_sp2_sp2_13 C6 C7 C8 C9 0.000 10.00 2 -R1Z P_sp2_sp2_14 C6 C7 C8 H81 180.000 10.00 2 -R1Z P_sp2_sp2_15 H71 C7 C8 C9 180.000 10.00 2 -R1Z P_sp2_sp2_16 H71 C7 C8 H81 0.000 10.00 2 -R1Z P_sp2_sp2_17 C7 C8 C9 C10 0.000 10.00 2 -R1Z P_sp2_sp2_18 C7 C8 C9 H91 180.000 10.00 2 -R1Z P_sp2_sp2_19 H81 C8 C9 C10 180.000 10.00 2 -R1Z P_sp2_sp2_20 H81 C8 C9 H91 0.000 10.00 2 -R1Z P_sp2_sp2_21 C6 C11 N4 C12 0.000 10.00 2 -R1Z P_sp2_sp2_22 C10 C11 N4 C12 180.000 10.00 2 -R1Z P_sp2_sp2_23 C5 C12 N4 C11 0.000 10.00 2 -R1Z P_sp2_sp2_24 C1 C12 N4 C11 180.000 10.00 2 -R1Z P_sp2_sp2_25 C1 C12 C5 C4 0.000 10.00 2 -R1Z P_sp2_sp2_26 C1 C12 C5 N3 180.000 10.00 2 -R1Z P_sp2_sp2_27 N4 C12 C5 C4 180.000 10.00 2 -R1Z P_sp2_sp2_28 N4 C12 C5 N3 0.000 10.00 2 -R1Z P_sp2_sp2_29 C12 C5 N3 C6 0.000 10.00 2 -R1Z P_sp2_sp2_30 C4 C5 N3 C6 180.000 10.00 2 -R1Z P_sp2_sp2_31 C11 C6 N3 C5 0.000 10.00 2 -R1Z P_sp2_sp2_32 C7 C6 N3 C5 180.000 10.00 2 -R1Z P_sp2_sp2_33 C2 C1 C12 C5 0.000 10.00 2 -R1Z P_sp2_sp2_34 C2 C1 C12 N4 180.000 10.00 2 -R1Z P_sp2_sp2_35 C13 C1 C12 C5 180.000 10.00 2 -R1Z P_sp2_sp2_36 C13 C1 C12 N4 0.000 10.00 2 -R1Z P_sp2_sp2_37 C13 C1 C2 N1 0.000 10.00 2 -R1Z P_sp2_sp2_38 C13 C1 C2 C3 180.000 10.00 2 -R1Z P_sp2_sp2_39 C12 C1 C2 N1 180.000 10.00 2 -R1Z P_sp2_sp2_40 C12 C1 C2 C3 0.000 10.00 2 -R1Z P_sp2_sp2_41 N1 C2 C3 N2 0.000 10.00 2 -R1Z P_sp2_sp2_42 N1 C2 C3 C4 180.000 10.00 2 -R1Z P_sp2_sp2_43 C1 C2 C3 N2 180.000 10.00 2 -R1Z P_sp2_sp2_44 C1 C2 C3 C4 0.000 10.00 2 -R1Z P_sp2_sp2_45 C2 C3 C4 C5 0.000 10.00 2 -R1Z P_sp2_sp2_46 C2 C3 C4 C18 180.000 10.00 2 -R1Z P_sp2_sp2_47 N2 C3 C4 C5 180.000 10.00 2 -R1Z P_sp2_sp2_48 N2 C3 C4 C18 0.000 10.00 2 -R1Z P_sp2_sp2_49 C3 C4 C5 C12 0.000 10.00 2 -R1Z P_sp2_sp2_50 C3 C4 C5 N3 180.000 10.00 2 -R1Z P_sp2_sp2_51 C18 C4 C5 C12 180.000 10.00 2 -R1Z P_sp2_sp2_52 C18 C4 C5 N3 0.000 10.00 2 -R1Z P_sp2_sp2_53 C2 C1 C13 C14 0.000 10.00 2 -R1Z P_sp2_sp2_54 C2 C1 C13 H131 180.000 10.00 2 -R1Z P_sp2_sp2_55 C12 C1 C13 C14 180.000 10.00 2 -R1Z P_sp2_sp2_56 C12 C1 C13 H131 0.000 10.00 2 -R1Z P_sp2_sp2_57 C1 C13 C14 C15 0.000 10.00 2 -R1Z P_sp2_sp2_58 C1 C13 C14 H141 180.000 10.00 2 -R1Z P_sp2_sp2_59 H131 C13 C14 C15 180.000 10.00 2 -R1Z P_sp2_sp2_60 H131 C13 C14 H141 0.000 10.00 2 -R1Z P_sp2_sp2_61 C13 C14 C15 N1 0.000 10.00 2 -R1Z P_sp2_sp2_62 C13 C14 C15 H151 180.000 10.00 2 -R1Z P_sp2_sp2_63 H141 C14 C15 N1 180.000 10.00 2 -R1Z P_sp2_sp2_64 H141 C14 C15 H151 0.000 10.00 2 -R1Z P_sp2_sp2_65 C14 C15 N1 C2 0.000 10.00 2 -R1Z sp2_sp2_1 C14 C15 N1 RU1 180.000 5.00 2 -R1Z P_sp2_sp2_66 H151 C15 N1 C2 180.000 10.00 2 -R1Z sp2_sp2_2 H151 C15 N1 RU1 0.000 5.00 2 -R1Z P_sp2_sp2_67 C1 C2 N1 C15 0.000 10.00 2 -R1Z sp2_sp2_3 C1 C2 N1 RU1 180.000 5.00 2 -R1Z P_sp2_sp2_68 C3 C2 N1 C15 180.000 10.00 2 -R1Z sp2_sp2_4 C3 C2 N1 RU1 0.000 5.00 2 -R1Z sp2_sp2_5 C2 C3 N2 RU1 0.000 5.00 2 -R1Z P_sp2_sp2_69 C2 C3 N2 C16 180.000 10.00 2 -R1Z sp2_sp2_6 C4 C3 N2 RU1 180.000 5.00 2 -R1Z P_sp2_sp2_70 C4 C3 N2 C16 0.000 10.00 2 -R1Z P_sp2_sp2_71 C17 C16 N2 C3 0.000 10.00 2 -R1Z sp2_sp2_7 C17 C16 N2 RU1 180.000 5.00 2 -R1Z P_sp2_sp2_72 H161 C16 N2 C3 180.000 10.00 2 -R1Z sp2_sp2_8 H161 C16 N2 RU1 0.000 5.00 2 -R1Z P_sp2_sp2_73 N2 C16 C17 C18 0.000 10.00 2 -R1Z P_sp2_sp2_74 N2 C16 C17 H171 180.000 10.00 2 -R1Z P_sp2_sp2_75 H161 C16 C17 C18 180.000 10.00 2 -R1Z P_sp2_sp2_76 H161 C16 C17 H171 0.000 10.00 2 -R1Z P_sp2_sp2_77 C16 C17 C18 C4 0.000 10.00 2 -R1Z P_sp2_sp2_78 C16 C17 C18 H181 180.000 10.00 2 -R1Z P_sp2_sp2_79 H171 C17 C18 C4 180.000 10.00 2 -R1Z P_sp2_sp2_80 H171 C17 C18 H181 0.000 10.00 2 -R1Z P_sp2_sp2_81 C17 C18 C4 C3 0.000 10.00 2 -R1Z P_sp2_sp2_82 C17 C18 C4 C5 180.000 10.00 2 -R1Z P_sp2_sp2_83 H181 C18 C4 C3 180.000 10.00 2 -R1Z P_sp2_sp2_84 H181 C18 C4 C5 0.000 10.00 2 -R1Z P_sp2_sp2_85 C21 C22 C23 N5 0.000 10.00 2 -R1Z P_sp2_sp2_86 C21 C22 C23 C24 180.000 10.00 2 -R1Z P_sp2_sp2_87 H221 C22 C23 N5 180.000 10.00 2 -R1Z P_sp2_sp2_88 H221 C22 C23 C24 0.000 10.00 2 -R1Z P_sp2_sp2_89 C20 C21 C22 C23 0.000 10.00 2 -R1Z P_sp2_sp2_90 C20 C21 C22 H221 180.000 10.00 2 -R1Z P_sp2_sp2_91 H211 C21 C22 C23 180.000 10.00 2 -R1Z P_sp2_sp2_92 H211 C21 C22 H221 0.000 10.00 2 -R1Z P_sp2_sp2_93 C19 C20 C21 C22 0.000 10.00 2 -R1Z P_sp2_sp2_94 C19 C20 C21 H211 180.000 10.00 2 -R1Z P_sp2_sp2_95 H201 C20 C21 C22 180.000 10.00 2 -R1Z P_sp2_sp2_96 H201 C20 C21 H211 0.000 10.00 2 -R1Z P_sp2_sp2_97 N5 C19 C20 C21 0.000 10.00 2 -R1Z P_sp2_sp2_98 N5 C19 C20 H201 180.000 10.00 2 -R1Z P_sp2_sp2_99 H191 C19 C20 C21 180.000 10.00 2 -R1Z P_sp2_sp2_100 H191 C19 C20 H201 0.000 10.00 2 -R1Z P_sp2_sp2_101 C20 C19 N5 C23 0.000 10.00 2 -R1Z sp2_sp2_9 C20 C19 N5 RU1 180.000 5.00 2 -R1Z P_sp2_sp2_102 H191 C19 N5 C23 180.000 10.00 2 -R1Z sp2_sp2_10 H191 C19 N5 RU1 0.000 5.00 2 -R1Z other_tor_1 N6 RU1 N5 C23 0.000 10.00 1 -R1Z other_tor_2 N6 RU1 N5 C19 180.000 10.00 1 -R1Z P_sp2_sp2_103 C22 C23 N5 C19 0.000 10.00 2 -R1Z sp2_sp2_11 C22 C23 N5 RU1 180.000 5.00 2 -R1Z P_sp2_sp2_104 C24 C23 N5 C19 180.000 10.00 2 -R1Z sp2_sp2_12 C24 C23 N5 RU1 0.000 5.00 2 -R1Z sp2_sp2_13 N5 C23 C24 N6 0.000 5.00 2 -R1Z sp2_sp2_14 N5 C23 C24 C25 180.000 5.00 2 -R1Z sp2_sp2_15 C22 C23 C24 N6 180.000 5.00 2 -R1Z sp2_sp2_16 C22 C23 C24 C25 0.000 5.00 2 -R1Z P_sp2_sp2_105 C25 C24 N6 C28 0.000 10.00 2 -R1Z sp2_sp2_17 C25 C24 N6 RU1 180.000 5.00 2 -R1Z P_sp2_sp2_106 C23 C24 N6 C28 180.000 10.00 2 -R1Z sp2_sp2_18 C23 C24 N6 RU1 0.000 5.00 2 -R1Z P_sp2_sp2_107 C25 C24 N6 C28 0.000 10.00 2 -R1Z sp2_sp2_19 C25 C24 N6 RU1 180.000 5.00 2 -R1Z P_sp2_sp2_108 C23 C24 N6 C28 180.000 10.00 2 -R1Z sp2_sp2_20 C23 C24 N6 RU1 0.000 5.00 2 -R1Z P_sp2_sp2_109 N6 C24 C25 C26 0.000 10.00 2 -R1Z P_sp2_sp2_110 N6 C24 C25 H251 180.000 10.00 2 -R1Z P_sp2_sp2_111 C23 C24 C25 C26 180.000 10.00 2 -R1Z P_sp2_sp2_112 C23 C24 C25 H251 0.000 10.00 2 -R1Z P_sp2_sp2_113 C24 C25 C26 C27 0.000 10.00 2 -R1Z P_sp2_sp2_114 C24 C25 C26 H261 180.000 10.00 2 -R1Z P_sp2_sp2_115 H251 C25 C26 C27 180.000 10.00 2 -R1Z P_sp2_sp2_116 H251 C25 C26 H261 0.000 10.00 2 -R1Z P_sp2_sp2_117 C25 C26 C27 C28 0.000 10.00 2 -R1Z P_sp2_sp2_118 C25 C26 C27 H271 180.000 10.00 2 -R1Z P_sp2_sp2_119 H261 C26 C27 C28 180.000 10.00 2 -R1Z P_sp2_sp2_120 H261 C26 C27 H271 0.000 10.00 2 -R1Z P_sp2_sp2_121 C26 C27 C28 N6 0.000 10.00 2 -R1Z P_sp2_sp2_122 C26 C27 C28 H281 180.000 10.00 2 -R1Z P_sp2_sp2_123 H271 C27 C28 N6 180.000 10.00 2 -R1Z P_sp2_sp2_124 H271 C27 C28 H281 0.000 10.00 2 -R1Z P_sp2_sp2_125 C30 C29 N7 C33 0.000 10.00 2 -R1Z sp2_sp2_21 C30 C29 N7 RU1 180.000 5.00 2 -R1Z P_sp2_sp2_126 H291 C29 N7 C33 180.000 10.00 2 -R1Z sp2_sp2_22 H291 C29 N7 RU1 0.000 5.00 2 -R1Z P_sp2_sp2_127 N7 C29 C30 C31 0.000 10.00 2 -R1Z P_sp2_sp2_128 N7 C29 C30 H301 180.000 10.00 2 -R1Z P_sp2_sp2_129 H291 C29 C30 C31 180.000 10.00 2 -R1Z P_sp2_sp2_130 H291 C29 C30 H301 0.000 10.00 2 -R1Z P_sp2_sp2_131 C29 C30 C31 C32 0.000 10.00 2 -R1Z P_sp2_sp2_132 C29 C30 C31 H311 180.000 10.00 2 -R1Z P_sp2_sp2_133 H301 C30 C31 C32 180.000 10.00 2 -R1Z P_sp2_sp2_134 H301 C30 C31 H311 0.000 10.00 2 -R1Z P_sp2_sp2_135 C30 C31 C32 C33 0.000 10.00 2 -R1Z P_sp2_sp2_136 C30 C31 C32 H321 180.000 10.00 2 -R1Z P_sp2_sp2_137 H311 C31 C32 C33 180.000 10.00 2 -R1Z P_sp2_sp2_138 H311 C31 C32 H321 0.000 10.00 2 -R1Z P_sp2_sp2_139 C31 C32 C33 N7 0.000 10.00 2 -R1Z P_sp2_sp2_140 C31 C32 C33 C34 180.000 10.00 2 -R1Z P_sp2_sp2_141 H321 C32 C33 N7 180.000 10.00 2 -R1Z P_sp2_sp2_142 H321 C32 C33 C34 0.000 10.00 2 -R1Z other_tor_3 N5 RU1 N1 C15 90.000 10.00 1 -R1Z other_tor_4 N5 RU1 N1 C2 -90.000 10.00 1 -R1Z P_sp2_sp2_143 C1 C2 N1 C15 0.000 10.00 2 -R1Z sp2_sp2_23 C1 C2 N1 RU1 180.000 5.00 2 -R1Z P_sp2_sp2_144 C3 C2 N1 C15 180.000 10.00 2 -R1Z sp2_sp2_24 C3 C2 N1 RU1 0.000 5.00 2 -R1Z P_sp2_sp2_145 N1 C2 C3 N2 0.000 10.00 2 -R1Z P_sp2_sp2_146 N1 C2 C3 C4 180.000 10.00 2 -R1Z P_sp2_sp2_147 C1 C2 C3 N2 180.000 10.00 2 -R1Z P_sp2_sp2_148 C1 C2 C3 C4 0.000 10.00 2 -R1Z sp2_sp2_25 C2 C3 N2 RU1 0.000 5.00 2 -R1Z P_sp2_sp2_149 C2 C3 N2 C16 180.000 10.00 2 -R1Z sp2_sp2_26 C4 C3 N2 RU1 180.000 5.00 2 -R1Z P_sp2_sp2_150 C4 C3 N2 C16 0.000 10.00 2 -R1Z other_tor_5 N5 RU1 N8 C38 90.000 10.00 1 -R1Z other_tor_6 N5 RU1 N8 C34 -90.000 10.00 1 -R1Z sp2_sp2_27 C33 C34 N8 RU1 0.000 5.00 2 -R1Z P_sp2_sp2_151 C33 C34 N8 C38 180.000 10.00 2 -R1Z sp2_sp2_28 C35 C34 N8 RU1 180.000 5.00 2 -R1Z P_sp2_sp2_152 C35 C34 N8 C38 0.000 10.00 2 -R1Z sp2_sp2_29 N7 C33 C34 N8 0.000 5.00 2 -R1Z sp2_sp2_30 N7 C33 C34 C35 180.000 5.00 2 -R1Z sp2_sp2_31 C32 C33 C34 N8 180.000 5.00 2 -R1Z sp2_sp2_32 C32 C33 C34 C35 0.000 5.00 2 -R1Z sp2_sp2_33 C34 C33 N7 RU1 0.000 5.00 2 -R1Z P_sp2_sp2_153 C34 C33 N7 C29 180.000 10.00 2 -R1Z sp2_sp2_34 C32 C33 N7 RU1 180.000 5.00 2 -R1Z P_sp2_sp2_154 C32 C33 N7 C29 0.000 10.00 2 -R1Z sp2_sp2_35 C33 C34 N8 RU1 0.000 5.00 2 -R1Z P_sp2_sp2_155 C33 C34 N8 C38 180.000 10.00 2 -R1Z sp2_sp2_36 C35 C34 N8 RU1 180.000 5.00 2 -R1Z P_sp2_sp2_156 C35 C34 N8 C38 0.000 10.00 2 -R1Z P_sp2_sp2_157 C37 C38 N8 C34 0.000 10.00 2 -R1Z sp2_sp2_37 C37 C38 N8 RU1 180.000 5.00 2 -R1Z P_sp2_sp2_158 H381 C38 N8 C34 180.000 10.00 2 -R1Z sp2_sp2_38 H381 C38 N8 RU1 0.000 5.00 2 -R1Z P_sp2_sp2_159 C36 C37 C38 N8 0.000 10.00 2 -R1Z P_sp2_sp2_160 C36 C37 C38 H381 180.000 10.00 2 -R1Z P_sp2_sp2_161 H371 C37 C38 N8 180.000 10.00 2 -R1Z P_sp2_sp2_162 H371 C37 C38 H381 0.000 10.00 2 -R1Z P_sp2_sp2_163 C35 C36 C37 C38 0.000 10.00 2 -R1Z P_sp2_sp2_164 C35 C36 C37 H371 180.000 10.00 2 -R1Z P_sp2_sp2_165 H361 C36 C37 C38 180.000 10.00 2 -R1Z P_sp2_sp2_166 H361 C36 C37 H371 0.000 10.00 2 -R1Z P_sp2_sp2_167 C34 C35 C36 C37 0.000 10.00 2 -R1Z P_sp2_sp2_168 C34 C35 C36 H361 180.000 10.00 2 -R1Z P_sp2_sp2_169 H351 C35 C36 C37 180.000 10.00 2 -R1Z P_sp2_sp2_170 H351 C35 C36 H361 0.000 10.00 2 -R1Z P_sp2_sp2_171 C27 C28 N6 C24 0.000 10.00 2 -R1Z sp2_sp2_39 C27 C28 N6 RU1 180.000 5.00 2 -R1Z P_sp2_sp2_172 H281 C28 N6 C24 180.000 10.00 2 -R1Z sp2_sp2_40 H281 C28 N6 RU1 0.000 5.00 2 -R1Z other_tor_7 N5 RU1 N6 C24 0.000 10.00 1 -R1Z other_tor_8 N5 RU1 N6 C28 180.000 10.00 1 -R1Z other_tor_9 N5 RU1 N2 C3 90.000 10.00 1 -R1Z other_tor_10 N5 RU1 N2 C16 -90.000 10.00 1 -R1Z other_tor_11 N5 RU1 N7 C29 90.000 10.00 1 -R1Z other_tor_12 N5 RU1 N7 C33 -90.000 10.00 1 -R1Z P_sp2_sp2_173 C11 C10 C9 C8 0.000 10.00 2 -R1Z P_sp2_sp2_174 C11 C10 C9 H91 180.000 10.00 2 -R1Z P_sp2_sp2_175 H101 C10 C9 C8 180.000 10.00 2 -R1Z P_sp2_sp2_176 H101 C10 C9 H91 0.000 10.00 2 -R1Z P_sp2_sp2_177 N8 C34 C35 C36 0.000 10.00 2 -R1Z P_sp2_sp2_178 N8 C34 C35 H351 180.000 10.00 2 -R1Z P_sp2_sp2_179 C33 C34 C35 C36 180.000 10.00 2 -R1Z P_sp2_sp2_180 C33 C34 C35 H351 0.000 10.00 2 +R1Z const_0 C30 C29 N7 C33 0.000 0.0 1 +R1Z const_1 C34 C33 N7 C29 180.000 0.0 1 +R1Z const_2 C34 C35 C36 C37 0.000 0.0 1 +R1Z const_3 C27 C28 N6 C24 0.000 0.0 1 +R1Z const_4 C25 C24 N6 C28 0.000 0.0 1 +R1Z const_5 C26 C27 C28 N6 0.000 0.0 1 +R1Z const_6 C25 C26 C27 C28 0.000 0.0 1 +R1Z const_7 C24 C25 C26 C27 0.000 0.0 1 +R1Z const_8 C23 C24 C25 C26 180.000 0.0 1 +R1Z sp2_sp2_1 C22 C23 C24 C25 180.000 5.0 2 +R1Z const_9 C22 C23 N5 C19 0.000 0.0 1 +R1Z const_10 C21 C22 C23 C24 180.000 0.0 1 +R1Z const_11 C20 C19 N5 C23 0.000 0.0 1 +R1Z const_12 N7 C29 C30 C31 0.000 0.0 1 +R1Z const_13 N5 C19 C20 C21 0.000 0.0 1 +R1Z const_14 C19 C20 C21 C22 0.000 0.0 1 +R1Z const_15 C20 C21 C22 C23 0.000 0.0 1 +R1Z const_16 C9 C10 C11 N4 180.000 0.0 1 +R1Z const_17 C11 C10 C9 C8 0.000 0.0 1 +R1Z const_18 C10 C11 N4 C12 180.000 0.0 1 +R1Z const_19 N4 C11 C6 N3 0.000 0.0 1 +R1Z const_20 C1 C12 N4 C11 180.000 0.0 1 +R1Z const_21 C13 C1 C12 N4 0.000 0.0 1 +R1Z const_22 C1 C12 C5 C4 0.000 0.0 1 +R1Z const_23 C2 C1 C13 C14 0.000 0.0 1 +R1Z const_24 C13 C1 C2 N1 0.000 0.0 1 +R1Z const_25 C1 C13 C14 C15 0.000 0.0 1 +R1Z const_26 C29 C30 C31 C32 0.000 0.0 1 +R1Z const_27 C13 C14 C15 N1 0.000 0.0 1 +R1Z const_28 C14 C15 N1 C2 0.000 0.0 1 +R1Z const_29 C1 C2 N1 C15 0.000 0.0 1 +R1Z const_30 N1 C2 C3 N2 0.000 0.0 1 +R1Z const_31 C2 C3 C4 C5 0.000 0.0 1 +R1Z const_32 C2 C3 N2 C16 180.000 0.0 1 +R1Z const_33 C7 C8 C9 C10 0.000 0.0 1 +R1Z const_34 C6 C7 C8 C9 0.000 0.0 1 +R1Z const_35 C11 C6 C7 C8 0.000 0.0 1 +R1Z const_36 C11 C6 N3 C5 0.000 0.0 1 +R1Z const_37 C12 C5 N3 C6 0.000 0.0 1 +R1Z const_38 C30 C31 C32 C33 0.000 0.0 1 +R1Z const_39 C3 C4 C5 C12 0.000 0.0 1 +R1Z const_40 C17 C18 C4 C3 0.000 0.0 1 +R1Z const_41 C16 C17 C18 C4 0.000 0.0 1 +R1Z const_42 N2 C16 C17 C18 0.000 0.0 1 +R1Z const_43 C17 C16 N2 C3 0.000 0.0 1 +R1Z const_44 C31 C32 C33 N7 0.000 0.0 1 +R1Z sp2_sp2_2 N7 C33 C34 N8 180.000 5.0 2 +R1Z const_45 N8 C34 C35 C36 0.000 0.0 1 +R1Z const_46 C33 C34 N8 C38 180.000 0.0 1 +R1Z const_47 C37 C38 N8 C34 0.000 0.0 1 +R1Z const_48 C36 C37 C38 N8 0.000 0.0 1 +R1Z const_49 C35 C36 C37 C38 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -R1Z plan-1 C29 0.020 -R1Z plan-1 C30 0.020 -R1Z plan-1 C31 0.020 -R1Z plan-1 C32 0.020 -R1Z plan-1 C33 0.020 -R1Z plan-1 C34 0.020 -R1Z plan-1 H291 0.020 -R1Z plan-1 H301 0.020 -R1Z plan-1 H311 0.020 -R1Z plan-1 H321 0.020 -R1Z plan-1 N7 0.020 -R1Z plan-2 C33 0.020 -R1Z plan-2 C34 0.020 -R1Z plan-2 C35 0.020 -R1Z plan-2 C36 0.020 -R1Z plan-2 C37 0.020 -R1Z plan-2 C38 0.020 -R1Z plan-2 H351 0.020 -R1Z plan-2 H361 0.020 -R1Z plan-2 H371 0.020 -R1Z plan-2 H381 0.020 -R1Z plan-2 N8 0.020 -R1Z plan-3 C23 0.020 -R1Z plan-3 C24 0.020 -R1Z plan-3 C25 0.020 -R1Z plan-3 C26 0.020 -R1Z plan-3 C27 0.020 -R1Z plan-3 C28 0.020 -R1Z plan-3 H251 0.020 -R1Z plan-3 H261 0.020 -R1Z plan-3 H271 0.020 -R1Z plan-3 H281 0.020 -R1Z plan-3 N6 0.020 -R1Z plan-4 C19 0.020 -R1Z plan-4 C20 0.020 -R1Z plan-4 C21 0.020 -R1Z plan-4 C22 0.020 -R1Z plan-4 C23 0.020 -R1Z plan-4 C24 0.020 -R1Z plan-4 H191 0.020 -R1Z plan-4 H201 0.020 -R1Z plan-4 H211 0.020 -R1Z plan-4 H221 0.020 -R1Z plan-4 N5 0.020 -R1Z plan-5 C1 0.020 -R1Z plan-5 C10 0.020 -R1Z plan-5 C11 0.020 -R1Z plan-5 C12 0.020 -R1Z plan-5 C13 0.020 -R1Z plan-5 C14 0.020 -R1Z plan-5 C15 0.020 -R1Z plan-5 C16 0.020 -R1Z plan-5 C17 0.020 -R1Z plan-5 C18 0.020 -R1Z plan-5 C2 0.020 -R1Z plan-5 C3 0.020 -R1Z plan-5 C4 0.020 -R1Z plan-5 C5 0.020 -R1Z plan-5 C6 0.020 -R1Z plan-5 C7 0.020 -R1Z plan-5 C8 0.020 -R1Z plan-5 C9 0.020 -R1Z plan-5 H101 0.020 -R1Z plan-5 H131 0.020 -R1Z plan-5 H141 0.020 -R1Z plan-5 H151 0.020 -R1Z plan-5 H161 0.020 -R1Z plan-5 H171 0.020 -R1Z plan-5 H181 0.020 -R1Z plan-5 H71 0.020 -R1Z plan-5 H81 0.020 -R1Z plan-5 H91 0.020 -R1Z plan-5 N1 0.020 -R1Z plan-5 N2 0.020 -R1Z plan-5 N3 0.020 -R1Z plan-5 N4 0.020 +R1Z plan-10 RU1 0.060 +R1Z plan-10 N5 0.060 +R1Z plan-10 C23 0.060 +R1Z plan-10 C19 0.060 +R1Z plan-11 RU1 0.060 +R1Z plan-11 N6 0.060 +R1Z plan-11 C24 0.060 +R1Z plan-11 C28 0.060 +R1Z plan-12 RU1 0.060 +R1Z plan-12 N1 0.060 +R1Z plan-12 C15 0.060 +R1Z plan-12 C2 0.060 +R1Z plan-13 RU1 0.060 +R1Z plan-13 N8 0.060 +R1Z plan-13 C38 0.060 +R1Z plan-13 C34 0.060 +R1Z plan-14 RU1 0.060 +R1Z plan-14 N2 0.060 +R1Z plan-14 C3 0.060 +R1Z plan-14 C16 0.060 +R1Z plan-15 RU1 0.060 +R1Z plan-15 N7 0.060 +R1Z plan-15 C29 0.060 +R1Z plan-15 C33 0.060 +R1Z plan-1 C29 0.020 +R1Z plan-1 C30 0.020 +R1Z plan-1 C31 0.020 +R1Z plan-1 C32 0.020 +R1Z plan-1 C33 0.020 +R1Z plan-1 C34 0.020 +R1Z plan-1 H291 0.020 +R1Z plan-1 H301 0.020 +R1Z plan-1 H311 0.020 +R1Z plan-1 H321 0.020 +R1Z plan-1 N7 0.020 +R1Z plan-2 C33 0.020 +R1Z plan-2 C34 0.020 +R1Z plan-2 C35 0.020 +R1Z plan-2 C36 0.020 +R1Z plan-2 C37 0.020 +R1Z plan-2 C38 0.020 +R1Z plan-2 H351 0.020 +R1Z plan-2 H361 0.020 +R1Z plan-2 H371 0.020 +R1Z plan-2 H381 0.020 +R1Z plan-2 N8 0.020 +R1Z plan-3 C23 0.020 +R1Z plan-3 C24 0.020 +R1Z plan-3 C25 0.020 +R1Z plan-3 C26 0.020 +R1Z plan-3 C27 0.020 +R1Z plan-3 C28 0.020 +R1Z plan-3 H251 0.020 +R1Z plan-3 H261 0.020 +R1Z plan-3 H271 0.020 +R1Z plan-3 H281 0.020 +R1Z plan-3 N6 0.020 +R1Z plan-4 C19 0.020 +R1Z plan-4 C20 0.020 +R1Z plan-4 C21 0.020 +R1Z plan-4 C22 0.020 +R1Z plan-4 C23 0.020 +R1Z plan-4 C24 0.020 +R1Z plan-4 H191 0.020 +R1Z plan-4 H201 0.020 +R1Z plan-4 H211 0.020 +R1Z plan-4 H221 0.020 +R1Z plan-4 N5 0.020 +R1Z plan-5 C10 0.020 +R1Z plan-5 C11 0.020 +R1Z plan-5 C6 0.020 +R1Z plan-5 C7 0.020 +R1Z plan-5 C8 0.020 +R1Z plan-5 C9 0.020 +R1Z plan-5 H101 0.020 +R1Z plan-5 H71 0.020 +R1Z plan-5 H81 0.020 +R1Z plan-5 H91 0.020 +R1Z plan-5 N3 0.020 +R1Z plan-5 N4 0.020 +R1Z plan-6 C1 0.020 +R1Z plan-6 C10 0.020 +R1Z plan-6 C11 0.020 +R1Z plan-6 C12 0.020 +R1Z plan-6 C4 0.020 +R1Z plan-6 C5 0.020 +R1Z plan-6 C6 0.020 +R1Z plan-6 C7 0.020 +R1Z plan-6 N3 0.020 +R1Z plan-6 N4 0.020 +R1Z plan-7 C1 0.020 +R1Z plan-7 C12 0.020 +R1Z plan-7 C13 0.020 +R1Z plan-7 C18 0.020 +R1Z plan-7 C2 0.020 +R1Z plan-7 C3 0.020 +R1Z plan-7 C4 0.020 +R1Z plan-7 C5 0.020 +R1Z plan-7 N1 0.020 +R1Z plan-7 N2 0.020 +R1Z plan-7 N3 0.020 +R1Z plan-7 N4 0.020 +R1Z plan-8 C1 0.020 +R1Z plan-8 C12 0.020 +R1Z plan-8 C13 0.020 +R1Z plan-8 C14 0.020 +R1Z plan-8 C15 0.020 +R1Z plan-8 C2 0.020 +R1Z plan-8 C3 0.020 +R1Z plan-8 H131 0.020 +R1Z plan-8 H141 0.020 +R1Z plan-8 H151 0.020 +R1Z plan-8 N1 0.020 +R1Z plan-9 C16 0.020 +R1Z plan-9 C17 0.020 +R1Z plan-9 C18 0.020 +R1Z plan-9 C2 0.020 +R1Z plan-9 C3 0.020 +R1Z plan-9 C4 0.020 +R1Z plan-9 C5 0.020 +R1Z plan-9 H161 0.020 +R1Z plan-9 H171 0.020 +R1Z plan-9 H181 0.020 +R1Z plan-9 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +R1Z ring-1 N7 YES +R1Z ring-1 C29 YES +R1Z ring-1 C30 YES +R1Z ring-1 C31 YES +R1Z ring-1 C32 YES +R1Z ring-1 C33 YES +R1Z ring-2 C34 YES +R1Z ring-2 N8 YES +R1Z ring-2 C38 YES +R1Z ring-2 C37 YES +R1Z ring-2 C36 YES +R1Z ring-2 C35 YES +R1Z ring-3 N6 YES +R1Z ring-3 C28 YES +R1Z ring-3 C27 YES +R1Z ring-3 C26 YES +R1Z ring-3 C25 YES +R1Z ring-3 C24 YES +R1Z ring-4 C23 YES +R1Z ring-4 N5 YES +R1Z ring-4 C19 YES +R1Z ring-4 C20 YES +R1Z ring-4 C21 YES +R1Z ring-4 C22 YES +R1Z ring-5 C10 YES +R1Z ring-5 C11 YES +R1Z ring-5 C9 YES +R1Z ring-5 C8 YES +R1Z ring-5 C7 YES +R1Z ring-5 C6 YES +R1Z ring-6 C11 YES +R1Z ring-6 N4 YES +R1Z ring-6 C12 YES +R1Z ring-6 C6 YES +R1Z ring-6 N3 YES +R1Z ring-6 C5 YES +R1Z ring-7 C12 YES +R1Z ring-7 C1 YES +R1Z ring-7 C2 YES +R1Z ring-7 C3 YES +R1Z ring-7 C5 YES +R1Z ring-7 C4 YES +R1Z ring-8 C1 YES +R1Z ring-8 C13 YES +R1Z ring-8 C14 YES +R1Z ring-8 C15 YES +R1Z ring-8 N1 YES +R1Z ring-8 C2 YES +R1Z ring-9 C3 YES +R1Z ring-9 C4 YES +R1Z ring-9 C18 YES +R1Z ring-9 C17 YES +R1Z ring-9 C16 YES +R1Z ring-9 N2 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R1Z acedrg 311 'dictionary generator' +R1Z 'acedrg_database' 12 'data source' +R1Z rdkit 2019.09.1 'Chemoinformatics tool' +R1Z servalcat 0.4.93 'optimization tool' +R1Z metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/R2I.cif b/r/R2I.cif new file mode 100644 index 000000000..d2312b547 --- /dev/null +++ b/r/R2I.cif @@ -0,0 +1,328 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +R2I R2I . NON-POLYMER 37 23 . + +data_comp_R2I +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +R2I RU1 RU1 RU RU 3.00 -24.990 1.425 5.818 +R2I RU2 RU2 RU RU 3.00 -24.102 -0.026 7.181 +R2I C11 C11 C CR6 0 -23.250 -0.949 12.100 +R2I C12 C12 C CR16 0 -24.140 0.079 12.195 +R2I C13 C13 C CR16 0 -24.678 0.604 11.037 +R2I C14 C14 C CH2 0 -26.131 -1.112 5.610 +R2I F1 F1 F F 0 -28.765 6.503 5.048 +R2I F2 F2 F F 0 -22.725 -1.462 13.246 +R2I O3 O3 O OC -1 -23.450 2.672 6.072 +R2I O1 O1 O OC -1 -26.533 0.217 5.446 +R2I O2 O2 O OC -1 -25.624 -1.286 6.902 +R2I O4 O4 O OC -1 -22.494 1.137 7.444 +R2I N1 N1 N N -1 -25.864 2.194 6.944 +R2I N2 N2 N N -1 -24.802 0.554 8.530 +R2I C2 C2 C CR6 0 -26.637 3.300 6.522 +R2I C3 C3 C CR16 0 -26.398 3.794 5.231 +R2I C4 C4 C CR16 0 -27.111 4.872 4.745 +R2I C7 C7 C CR16 0 -27.640 3.928 7.299 +R2I C1 C1 C CH2 0 -25.872 1.562 8.290 +R2I C6 C6 C CR16 0 -28.346 5.002 6.796 +R2I C5 C5 C CR6 0 -28.064 5.444 5.537 +R2I C8 C8 C CR6 0 -24.315 0.082 9.773 +R2I C16 C16 C CH2 0 -22.302 1.912 6.299 +R2I C10 C10 C CR16 0 -22.862 -1.488 10.908 +R2I C9 C9 C CR16 0 -23.389 -0.973 9.739 +R2I H1 H1 H H 0 -24.385 0.425 13.035 +R2I H2 H2 H H 0 -25.291 1.313 11.095 +R2I H3 H3 H H 0 -25.438 -1.334 4.948 +R2I H4 H4 H H 0 -26.898 -1.711 5.470 +R2I H5 H5 H H 0 -25.737 3.397 4.694 +R2I H6 H6 H H 0 -26.945 5.205 3.881 +R2I H7 H7 H H 0 -27.828 3.619 8.165 +R2I H8 H8 H H 0 -26.744 1.133 8.430 +R2I H9 H9 H H 0 -25.796 2.270 8.964 +R2I H10 H10 H H 0 -29.010 5.422 7.314 +R2I H11 H11 H H 0 -21.528 2.504 6.422 +R2I H12 H12 H H 0 -22.131 1.328 5.527 +R2I H13 H13 H H 0 -22.245 -2.198 10.881 +R2I H14 H14 H H 0 -23.129 -1.339 8.914 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R2I C11 C[6a](C[6a]C[6a]H)2(F){1|C<3>,2|H<1>} +R2I C12 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +R2I C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +R2I C14 C(H)2(O)2 +R2I F1 F(C[6a]C[6a]2) +R2I F2 F(C[6a]C[6a]2) +R2I O3 O(CHHO) +R2I O1 O(CHHO) +R2I O2 O(CHHO) +R2I O4 O(CHHO) +R2I N1 N(C[6a]C[6a]2)(CHHN) +R2I N2 N(C[6a]C[6a]2)(CHHN) +R2I C2 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +R2I C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +R2I C4 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +R2I C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +R2I C1 C(NC[6a])2(H)2 +R2I C6 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +R2I C5 C[6a](C[6a]C[6a]H)2(F){1|C<3>,2|H<1>} +R2I C8 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +R2I C16 C(H)2(O)2 +R2I C10 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +R2I C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +R2I H1 H(C[6a]C[6a]2) +R2I H2 H(C[6a]C[6a]2) +R2I H3 H(CHOO) +R2I H4 H(CHOO) +R2I H5 H(C[6a]C[6a]2) +R2I H6 H(C[6a]C[6a]2) +R2I H7 H(C[6a]C[6a]2) +R2I H8 H(CHNN) +R2I H9 H(CHNN) +R2I H10 H(C[6a]C[6a]2) +R2I H11 H(CHOO) +R2I H12 H(CHOO) +R2I H13 H(C[6a]C[6a]2) +R2I H14 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +R2I O3 RU1 SINGLE n 1.99 0.05 1.99 0.05 +R2I RU1 O1 SINGLE n 1.99 0.05 1.99 0.05 +R2I RU1 N1 SINGLE n 1.6 0.05 1.6 0.05 +R2I O4 RU2 SINGLE n 1.99 0.05 1.99 0.05 +R2I RU2 O2 SINGLE n 1.99 0.05 1.99 0.05 +R2I RU2 N2 SINGLE n 1.6 0.05 1.6 0.05 +R2I O3 C16 SINGLE n 1.399 0.0200 1.399 0.0200 +R2I O4 C16 SINGLE n 1.399 0.0200 1.399 0.0200 +R2I F1 C5 SINGLE n 1.361 0.0124 1.361 0.0124 +R2I C4 C5 SINGLE y 1.366 0.0127 1.366 0.0127 +R2I C3 C4 DOUBLE y 1.381 0.0104 1.381 0.0104 +R2I C14 O1 SINGLE n 1.399 0.0200 1.399 0.0200 +R2I C6 C5 DOUBLE y 1.366 0.0127 1.366 0.0127 +R2I C2 C3 SINGLE y 1.396 0.0192 1.396 0.0192 +R2I C7 C6 SINGLE y 1.381 0.0104 1.381 0.0104 +R2I C2 C7 DOUBLE y 1.396 0.0192 1.396 0.0192 +R2I N1 C2 SINGLE n 1.383 0.0200 1.383 0.0200 +R2I C14 O2 SINGLE n 1.399 0.0200 1.399 0.0200 +R2I N1 C1 SINGLE n 1.473 0.0185 1.473 0.0185 +R2I N2 C1 SINGLE n 1.473 0.0185 1.473 0.0185 +R2I N2 C8 SINGLE n 1.383 0.0200 1.383 0.0200 +R2I C8 C9 DOUBLE y 1.396 0.0192 1.396 0.0192 +R2I C13 C8 SINGLE y 1.396 0.0192 1.396 0.0192 +R2I C10 C9 SINGLE y 1.381 0.0104 1.381 0.0104 +R2I C12 C13 DOUBLE y 1.381 0.0104 1.381 0.0104 +R2I C11 C10 DOUBLE y 1.366 0.0127 1.366 0.0127 +R2I C11 C12 SINGLE y 1.366 0.0127 1.366 0.0127 +R2I C11 F2 SINGLE n 1.361 0.0124 1.361 0.0124 +R2I C12 H1 SINGLE n 1.085 0.0150 0.941 0.0125 +R2I C13 H2 SINGLE n 1.085 0.0150 0.940 0.0138 +R2I C14 H3 SINGLE n 1.092 0.0100 0.983 0.0164 +R2I C14 H4 SINGLE n 1.092 0.0100 0.983 0.0164 +R2I C3 H5 SINGLE n 1.085 0.0150 0.940 0.0138 +R2I C4 H6 SINGLE n 1.085 0.0150 0.941 0.0125 +R2I C7 H7 SINGLE n 1.085 0.0150 0.940 0.0138 +R2I C1 H8 SINGLE n 1.092 0.0100 0.981 0.0173 +R2I C1 H9 SINGLE n 1.092 0.0100 0.981 0.0173 +R2I C6 H10 SINGLE n 1.085 0.0150 0.941 0.0125 +R2I C16 H11 SINGLE n 1.092 0.0100 0.983 0.0164 +R2I C16 H12 SINGLE n 1.092 0.0100 0.983 0.0164 +R2I C10 H13 SINGLE n 1.085 0.0150 0.941 0.0125 +R2I C9 H14 SINGLE n 1.085 0.0150 0.940 0.0138 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +R2I RU1 O3 C16 109.47 5.0 +R2I RU1 O1 C14 109.47 5.0 +R2I RU1 N1 C2 119.0595 5.0 +R2I RU1 N1 C1 119.0595 5.0 +R2I RU2 O4 C16 109.47 5.0 +R2I RU2 O2 C14 109.47 5.0 +R2I RU2 N2 C1 119.0595 5.0 +R2I RU2 N2 C8 119.0595 5.0 +R2I C10 C11 C12 123.007 1.50 +R2I C10 C11 F2 118.496 1.50 +R2I C12 C11 F2 118.496 1.50 +R2I C13 C12 C11 118.715 1.50 +R2I C13 C12 H1 120.607 1.50 +R2I C11 C12 H1 120.679 1.50 +R2I C8 C13 C12 120.225 1.50 +R2I C8 C13 H2 119.814 1.50 +R2I C12 C13 H2 119.961 1.50 +R2I O1 C14 O2 109.961 3.00 +R2I O1 C14 H3 109.611 2.15 +R2I O1 C14 H4 109.611 2.15 +R2I O2 C14 H3 109.611 2.15 +R2I O2 C14 H4 109.611 2.15 +R2I H3 C14 H4 108.220 3.00 +R2I C2 N1 C1 121.881 3.00 +R2I C1 N2 C8 121.881 3.00 +R2I C3 C2 C7 119.113 1.62 +R2I C3 C2 N1 120.443 3.00 +R2I C7 C2 N1 120.443 3.00 +R2I C4 C3 C2 120.225 1.50 +R2I C4 C3 H5 119.961 1.50 +R2I C2 C3 H5 119.814 1.50 +R2I C5 C4 C3 118.715 1.50 +R2I C5 C4 H6 120.679 1.50 +R2I C3 C4 H6 120.607 1.50 +R2I C6 C7 C2 120.225 1.50 +R2I C6 C7 H7 119.961 1.50 +R2I C2 C7 H7 119.814 1.50 +R2I N1 C1 N2 111.808 3.00 +R2I N1 C1 H8 109.454 1.50 +R2I N1 C1 H9 109.454 1.50 +R2I N2 C1 H8 109.454 1.50 +R2I N2 C1 H9 109.454 1.50 +R2I H8 C1 H9 108.281 2.24 +R2I C5 C6 C7 118.715 1.50 +R2I C5 C6 H10 120.679 1.50 +R2I C7 C6 H10 120.607 1.50 +R2I F1 C5 C4 118.496 1.50 +R2I F1 C5 C6 118.496 1.50 +R2I C4 C5 C6 123.007 1.50 +R2I N2 C8 C9 120.443 3.00 +R2I N2 C8 C13 120.443 3.00 +R2I C9 C8 C13 119.113 1.62 +R2I O3 C16 O4 109.961 3.00 +R2I O3 C16 H11 109.611 2.15 +R2I O3 C16 H12 109.611 2.15 +R2I O4 C16 H11 109.611 2.15 +R2I O4 C16 H12 109.611 2.15 +R2I H11 C16 H12 108.220 3.00 +R2I C9 C10 C11 118.715 1.50 +R2I C9 C10 H13 120.607 1.50 +R2I C11 C10 H13 120.679 1.50 +R2I C8 C9 C10 120.225 1.50 +R2I C8 C9 H14 119.814 1.50 +R2I C10 C9 H14 119.961 1.50 +R2I O3 RU1 O1 180.0 5.0 +R2I O3 RU1 N1 90.0 5.0 +R2I O1 RU1 N1 90.0 5.0 +R2I O2 RU2 O4 180.0 5.0 +R2I O2 RU2 N2 90.0 5.0 +R2I O4 RU2 N2 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +R2I const_0 F2 C11 C12 C13 180.000 0.0 1 +R2I const_1 C9 C10 C11 F2 180.000 0.0 1 +R2I sp2_sp2_1 C3 C2 N1 C1 180.000 5.0 2 +R2I sp2_sp3_1 C2 N1 C1 N2 120.000 20.0 6 +R2I sp2_sp3_2 C8 N2 C1 N1 120.000 20.0 6 +R2I sp2_sp2_2 C9 C8 N2 C1 180.000 5.0 2 +R2I const_2 N1 C2 C3 C4 180.000 0.0 1 +R2I const_3 N1 C2 C7 C6 180.000 0.0 1 +R2I const_4 C2 C3 C4 C5 0.000 0.0 1 +R2I const_5 C3 C4 C5 F1 180.000 0.0 1 +R2I const_6 C5 C6 C7 C2 0.000 0.0 1 +R2I const_7 F1 C5 C6 C7 180.000 0.0 1 +R2I const_8 N2 C8 C9 C10 180.000 0.0 1 +R2I const_9 C11 C12 C13 C8 0.000 0.0 1 +R2I const_10 C11 C10 C9 C8 0.000 0.0 1 +R2I const_11 C12 C13 C8 N2 180.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +R2I plan-3 RU1 0.060 +R2I plan-3 N1 0.060 +R2I plan-3 C2 0.060 +R2I plan-3 C1 0.060 +R2I plan-4 RU2 0.060 +R2I plan-4 N2 0.060 +R2I plan-4 C1 0.060 +R2I plan-4 C8 0.060 +R2I plan-1 C10 0.020 +R2I plan-1 C11 0.020 +R2I plan-1 C12 0.020 +R2I plan-1 C13 0.020 +R2I plan-1 C8 0.020 +R2I plan-1 C9 0.020 +R2I plan-1 F2 0.020 +R2I plan-1 H1 0.020 +R2I plan-1 H13 0.020 +R2I plan-1 H14 0.020 +R2I plan-1 H2 0.020 +R2I plan-1 N2 0.020 +R2I plan-2 C2 0.020 +R2I plan-2 C3 0.020 +R2I plan-2 C4 0.020 +R2I plan-2 C5 0.020 +R2I plan-2 C6 0.020 +R2I plan-2 C7 0.020 +R2I plan-2 F1 0.020 +R2I plan-2 H10 0.020 +R2I plan-2 H5 0.020 +R2I plan-2 H6 0.020 +R2I plan-2 H7 0.020 +R2I plan-2 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +R2I ring-1 C11 YES +R2I ring-1 C12 YES +R2I ring-1 C13 YES +R2I ring-1 C8 YES +R2I ring-1 C10 YES +R2I ring-1 C9 YES +R2I ring-2 C2 YES +R2I ring-2 C3 YES +R2I ring-2 C4 YES +R2I ring-2 C7 YES +R2I ring-2 C6 YES +R2I ring-2 C5 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R2I acedrg 311 'dictionary generator' +R2I 'acedrg_database' 12 'data source' +R2I rdkit 2019.09.1 'Chemoinformatics tool' +R2I servalcat 0.4.93 'optimization tool' +R2I metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/R2K.cif b/r/R2K.cif new file mode 100644 index 000000000..3cf84c717 --- /dev/null +++ b/r/R2K.cif @@ -0,0 +1,128 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +R2K R2K (3-oxidanylidene-3-sodiooxy-propanoyl)oxysodium NON-POLYMER 9 7 . + +data_comp_R2K +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +R2K NA2 NA2 NA NA 1.00 -29.467 -61.746 -34.159 +R2K NA1 NA1 NA NA 1.00 -27.605 -62.769 -28.719 +R2K C02 C02 C C 0 -30.369 -62.742 -31.499 +R2K C03 C03 C CH2 0 -30.260 -64.085 -30.799 +R2K C04 C04 C C 0 -30.351 -64.027 -29.284 +R2K O01 O01 O O 0 -31.507 -62.251 -31.654 +R2K O05 O05 O OC -1 -29.370 -64.422 -28.616 +R2K O07 O07 O O 0 -31.404 -63.586 -28.775 +R2K O08 O08 O OC -1 -29.315 -62.192 -31.887 +R2K H032 H032 H H 0 -29.407 -64.491 -31.042 +R2K H031 H031 H H 0 -30.976 -64.661 -31.127 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R2K C02 C(CCHH)(O)2 +R2K C03 C(COO)2(H)2 +R2K C04 C(CCHH)(O)2 +R2K O01 O(CCO) +R2K O05 O(CCO) +R2K O07 O(CCO) +R2K O08 O(CCO) +R2K H032 H(CCCH) +R2K H031 H(CCCH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +R2K NA2 O08 SINGLE n 2.32 0.2 2.32 0.2 +R2K O05 NA1 SINGLE n 2.42 0.11 2.42 0.11 +R2K C02 O08 SINGLE n 1.250 0.0156 1.250 0.0156 +R2K C02 O01 DOUBLE n 1.250 0.0156 1.250 0.0156 +R2K C02 C03 SINGLE n 1.518 0.0100 1.518 0.0100 +R2K C03 C04 SINGLE n 1.518 0.0100 1.518 0.0100 +R2K C04 O07 DOUBLE n 1.250 0.0156 1.250 0.0156 +R2K C04 O05 SINGLE n 1.250 0.0156 1.250 0.0156 +R2K C03 H032 SINGLE n 1.092 0.0100 0.975 0.0200 +R2K C03 H031 SINGLE n 1.092 0.0100 0.975 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +R2K NA2 O08 C02 109.47 5.0 +R2K NA1 O05 C04 109.47 5.0 +R2K O08 C02 O01 123.804 1.82 +R2K O08 C02 C03 118.098 1.79 +R2K O01 C02 C03 118.098 1.79 +R2K C02 C03 C04 114.285 3.00 +R2K C02 C03 H032 108.166 1.50 +R2K C02 C03 H031 108.166 1.50 +R2K C04 C03 H032 108.166 1.50 +R2K C04 C03 H031 108.166 1.50 +R2K H032 C03 H031 107.576 3.00 +R2K C03 C04 O07 118.098 1.79 +R2K C03 C04 O05 118.098 1.79 +R2K O07 C04 O05 123.804 1.82 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +R2K sp2_sp3_1 O08 C02 C03 C04 120.000 20.0 6 +R2K sp2_sp3_2 O07 C04 C03 C02 120.000 20.0 6 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +R2K plan-1 C02 0.020 +R2K plan-1 C03 0.020 +R2K plan-1 O01 0.020 +R2K plan-1 O08 0.020 +R2K plan-2 C03 0.020 +R2K plan-2 C04 0.020 +R2K plan-2 O05 0.020 +R2K plan-2 O07 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R2K acedrg 311 'dictionary generator' +R2K 'acedrg_database' 12 'data source' +R2K rdkit 2019.09.1 'Chemoinformatics tool' +R2K servalcat 0.4.93 'optimization tool' +R2K metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/R2R.cif b/r/R2R.cif new file mode 100644 index 000000000..c5f820f33 --- /dev/null +++ b/r/R2R.cif @@ -0,0 +1,283 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +R2R R2R "ruthenium(6+) azanide pentaamino(oxido)ruthenium (1/4/2)" NON-POLYMER 44 16 . + +data_comp_R2R +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +R2R RU3 RU3 RU RU 7.00 144.954 161.579 163.514 +R2R RU2 RU2 RU RU 8.00 142.989 163.009 166.113 +R2R RU1 RU1 RU RU 7.00 141.694 162.744 169.386 +R2R N01 N01 N N -1 140.960 162.804 165.613 +R2R N03 N03 N N -1 145.033 163.216 166.552 +R2R N04 N04 N N -1 143.044 161.002 166.727 +R2R N05 N05 N N -1 142.948 164.992 165.422 +R2R O06 O06 O O -2 143.371 162.476 164.360 +R2R N08 N08 N N -1 144.309 162.451 161.728 +R2R N09 N09 N N -1 146.294 160.795 162.684 +R2R N10 N10 N N -1 146.097 163.279 163.931 +R2R N11 N11 N N -1 143.704 159.945 163.146 +R2R N12 N12 N N -1 145.511 160.715 165.334 +R2R O13 O13 O O -2 142.552 163.645 167.818 +R2R N15 N15 N N -1 140.130 164.117 169.198 +R2R N16 N16 N N -1 143.325 161.437 169.481 +R2R N17 N17 N N -1 140.953 162.034 170.817 +R2R N18 N18 N N -1 140.667 161.441 168.114 +R2R N19 N19 N N -1 142.732 164.119 170.571 +R2R H1 H1 H H 0 140.582 162.198 166.145 +R2R H2 H2 H H 0 140.890 162.521 164.770 +R2R H3 H3 H H 0 145.127 163.578 167.362 +R2R H4 H4 H H 0 145.438 162.423 166.551 +R2R H5 H5 H H 0 142.946 160.465 166.022 +R2R H6 H6 H H 0 143.816 160.808 167.129 +R2R H7 H7 H H 0 142.218 165.118 164.925 +R2R H8 H8 H H 0 143.664 165.147 164.914 +R2R H9 H9 H H 0 143.571 162.928 161.880 +R2R H10 H10 H H 0 144.941 163.001 161.420 +R2R H11 H11 H H 0 146.017 160.491 161.892 +R2R H12 H12 H H 0 146.961 161.370 162.544 +R2R H13 H13 H H 0 145.614 163.851 164.416 +R2R H14 H14 H H 0 146.816 163.045 164.404 +R2R H15 H15 H H 0 143.088 160.170 162.541 +R2R H16 H16 H H 0 144.182 159.266 162.821 +R2R H17 H17 H H 0 145.162 159.896 165.381 +R2R H18 H18 H H 0 146.400 160.635 165.348 +R2R H19 H19 H H 0 139.454 163.873 169.725 +R2R H20 H20 H H 0 140.408 164.926 169.452 +R2R H21 H21 H H 0 143.042 160.597 169.389 +R2R H22 H22 H H 0 143.729 161.511 170.272 +R2R H23 H23 H H 0 140.175 161.650 170.608 +R2R H24 H24 H H 0 141.483 161.416 171.181 +R2R H25 H25 H H 0 139.790 161.490 168.272 +R2R H26 H26 H H 0 140.933 160.603 168.263 +R2R H27 H27 H H 0 142.152 164.591 171.057 +R2R H28 H28 H H 0 143.279 163.689 171.128 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R2R N01 N(H)2 +R2R N03 N(H)2 +R2R N04 N(H)2 +R2R N05 N(H)2 +R2R O06 O +R2R N08 N(H)2 +R2R N09 N(H)2 +R2R N10 N(H)2 +R2R N11 N(H)2 +R2R N12 N(H)2 +R2R O13 O +R2R N15 N(H)2 +R2R N16 N(H)2 +R2R N17 N(H)2 +R2R N18 N(H)2 +R2R N19 N(H)2 +R2R H1 H(NH) +R2R H2 H(NH) +R2R H3 H(NH) +R2R H4 H(NH) +R2R H5 H(NH) +R2R H6 H(NH) +R2R H7 H(NH) +R2R H8 H(NH) +R2R H9 H(NH) +R2R H10 H(NH) +R2R H11 H(NH) +R2R H12 H(NH) +R2R H13 H(NH) +R2R H14 H(NH) +R2R H15 H(NH) +R2R H16 H(NH) +R2R H17 H(NH) +R2R H18 H(NH) +R2R H19 H(NH) +R2R H20 H(NH) +R2R H21 H(NH) +R2R H22 H(NH) +R2R H23 H(NH) +R2R H24 H(NH) +R2R H25 H(NH) +R2R H26 H(NH) +R2R H27 H(NH) +R2R H28 H(NH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +R2R N08 RU3 SINGLE n 2.09 0.02 2.09 0.02 +R2R N11 RU3 SINGLE n 2.09 0.02 2.09 0.02 +R2R N10 RU3 SINGLE n 2.09 0.02 2.09 0.02 +R2R RU3 N09 SINGLE n 1.76 0.01 1.76 0.01 +R2R RU3 N12 SINGLE n 2.09 0.02 2.09 0.02 +R2R RU3 O06 SINGLE n 1.97 0.04 1.97 0.04 +R2R O06 RU2 SINGLE n 1.82 0.05 1.82 0.05 +R2R N01 RU2 SINGLE n 2.1 0.01 2.1 0.01 +R2R N05 RU2 SINGLE n 2.1 0.01 2.1 0.01 +R2R RU2 N04 SINGLE n 2.1 0.01 2.1 0.01 +R2R RU2 N03 SINGLE n 2.1 0.01 2.1 0.01 +R2R RU2 O13 SINGLE n 1.82 0.05 1.82 0.05 +R2R O13 RU1 SINGLE n 1.97 0.04 1.97 0.04 +R2R N18 RU1 SINGLE n 2.09 0.02 2.09 0.02 +R2R N16 RU1 SINGLE n 2.09 0.02 2.09 0.02 +R2R RU1 N17 SINGLE n 1.76 0.01 1.76 0.01 +R2R RU1 N19 SINGLE n 2.09 0.02 2.09 0.02 +R2R RU1 N15 SINGLE n 2.09 0.02 2.09 0.02 +R2R N01 H1 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N01 H2 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N03 H3 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N03 H4 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N04 H5 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N04 H6 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N05 H7 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N05 H8 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N08 H9 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N08 H10 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N09 H11 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N09 H12 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N10 H13 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N10 H14 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N11 H15 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N11 H16 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N12 H17 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N12 H18 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N15 H19 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N15 H20 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N16 H21 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N16 H22 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N17 H23 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N17 H24 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N18 H25 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N18 H26 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N19 H27 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N19 H28 SINGLE n 1.013 0.0120 0.892 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +R2R RU3 N08 H9 109.47 5.0 +R2R RU3 N08 H10 109.47 5.0 +R2R RU3 N11 H15 109.47 5.0 +R2R RU3 N11 H16 109.47 5.0 +R2R RU3 N10 H13 109.47 5.0 +R2R RU3 N10 H14 109.47 5.0 +R2R RU3 N09 H11 109.47 5.0 +R2R RU3 N09 H12 109.47 5.0 +R2R RU3 N12 H17 109.47 5.0 +R2R RU3 N12 H18 109.47 5.0 +R2R RU3 O06 RU2 109.47 5.0 +R2R RU2 N01 H1 109.47 5.0 +R2R RU2 N01 H2 109.47 5.0 +R2R RU2 N05 H7 109.47 5.0 +R2R RU2 N05 H8 109.47 5.0 +R2R RU2 N04 H5 109.47 5.0 +R2R RU2 N04 H6 109.47 5.0 +R2R RU2 N03 H3 109.47 5.0 +R2R RU2 N03 H4 109.47 5.0 +R2R RU2 O13 RU1 109.47 5.0 +R2R RU1 N18 H25 109.47 5.0 +R2R RU1 N18 H26 109.47 5.0 +R2R RU1 N16 H21 109.47 5.0 +R2R RU1 N16 H22 109.47 5.0 +R2R RU1 N17 H23 109.47 5.0 +R2R RU1 N17 H24 109.47 5.0 +R2R RU1 N19 H27 109.47 5.0 +R2R RU1 N19 H28 109.47 5.0 +R2R RU1 N15 H19 109.47 5.0 +R2R RU1 N15 H20 109.47 5.0 +R2R H1 N01 H2 108.363 3.00 +R2R H3 N03 H4 108.363 3.00 +R2R H5 N04 H6 108.363 3.00 +R2R H7 N05 H8 108.363 3.00 +R2R H9 N08 H10 108.363 3.00 +R2R H11 N09 H12 108.363 3.00 +R2R H13 N10 H14 108.363 3.00 +R2R H15 N11 H16 108.363 3.00 +R2R H17 N12 H18 108.363 3.00 +R2R H19 N15 H20 108.363 3.00 +R2R H21 N16 H22 108.363 3.00 +R2R H23 N17 H24 108.363 3.00 +R2R H25 N18 H26 108.363 3.00 +R2R H27 N19 H28 108.363 3.00 +R2R N16 RU1 N18 89.91 2.39 +R2R N16 RU1 O13 88.19 2.82 +R2R N16 RU1 N17 91.81 2.8 +R2R N16 RU1 N15 175.99 2.65 +R2R N16 RU1 N19 89.91 2.39 +R2R N18 RU1 O13 88.19 2.82 +R2R N18 RU1 N17 91.81 2.8 +R2R N18 RU1 N15 89.91 2.39 +R2R N18 RU1 N19 175.99 2.65 +R2R O13 RU1 N17 176.54 1.86 +R2R O13 RU1 N15 88.19 2.82 +R2R O13 RU1 N19 88.19 2.82 +R2R N17 RU1 N15 91.81 2.8 +R2R N17 RU1 N19 91.81 2.8 +R2R N15 RU1 N19 89.91 2.39 +R2R N01 RU2 O06 90.0 2.86 +R2R N01 RU2 N03 177.61 1.23 +R2R N01 RU2 N05 89.98 1.19 +R2R N01 RU2 O13 90.0 2.86 +R2R N01 RU2 N04 89.98 1.19 +R2R O06 RU2 N03 90.0 2.86 +R2R O06 RU2 N05 90.0 2.86 +R2R O06 RU2 O13 174.97 5.13 +R2R O06 RU2 N04 90.0 2.86 +R2R N03 RU2 N05 89.98 1.19 +R2R N03 RU2 O13 90.0 2.86 +R2R N03 RU2 N04 89.98 1.19 +R2R N05 RU2 O13 90.0 2.86 +R2R N05 RU2 N04 177.61 1.23 +R2R O13 RU2 N04 90.0 2.86 +R2R O06 RU3 N10 88.19 2.82 +R2R O06 RU3 N08 88.19 2.82 +R2R O06 RU3 N09 176.54 1.86 +R2R O06 RU3 N12 88.19 2.82 +R2R O06 RU3 N11 88.19 2.82 +R2R N10 RU3 N08 89.91 2.39 +R2R N10 RU3 N09 91.81 2.8 +R2R N10 RU3 N12 89.91 2.39 +R2R N10 RU3 N11 175.99 2.65 +R2R N08 RU3 N09 91.81 2.8 +R2R N08 RU3 N12 175.99 2.65 +R2R N08 RU3 N11 89.91 2.39 +R2R N09 RU3 N12 91.81 2.8 +R2R N09 RU3 N11 91.81 2.8 +R2R N12 RU3 N11 89.91 2.39 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R2R acedrg 311 'dictionary generator' +R2R 'acedrg_database' 12 'data source' +R2R rdkit 2019.09.1 'Chemoinformatics tool' +R2R servalcat 0.4.93 'optimization tool' +R2R metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/R2U.cif b/r/R2U.cif new file mode 100644 index 000000000..c392e5c6a --- /dev/null +++ b/r/R2U.cif @@ -0,0 +1,107 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +R2U R2U "Ru2-(OH)6 cluster" NON-POLYMER 12 6 . + +data_comp_R2U +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +R2U RU1 RU1 RU RU 3.00 -40.012 -6.584 -20.230 +R2U RU2 RU2 RU RU 3.00 -39.426 -8.962 -18.545 +R2U O3 O3 O O -1 -39.823 -7.706 -21.984 +R2U O4 O4 O O -1 -39.873 -10.165 -20.195 +R2U O5 O5 O O -1 -42.071 -6.941 -20.223 +R2U O6 O6 O O -1 -41.397 -9.145 -17.876 +R2U O7 O7 O O -1 -40.201 -5.463 -18.477 +R2U O8 O8 O O -1 -38.978 -7.760 -16.895 +R2U H1 H1 H H 0 -40.610 -7.916 -22.278 +R2U H2 H2 H H 0 -40.732 -10.253 -20.263 +R2U H3 H3 H H 0 -42.492 -6.206 -20.402 +R2U H4 H4 H H 0 -41.938 -9.082 -18.550 +R2U H5 H5 H H 0 -41.039 -5.370 -18.282 +R2U H6 H6 H H 0 -39.713 -7.514 -16.509 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R2U O3 O(H) +R2U O4 O(H) +R2U O5 O(H) +R2U O6 O(H) +R2U O7 O(H) +R2U O8 O(H) +R2U H1 H(O) +R2U H2 H(O) +R2U H3 H(O) +R2U H4 H(O) +R2U H5 H(O) +R2U H6 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +R2U O3 RU1 SINGLE n 2.09 0.1 2.09 0.1 +R2U O4 RU2 SINGLE n 2.09 0.1 2.09 0.1 +R2U RU1 O5 SINGLE n 2.09 0.1 2.09 0.1 +R2U RU1 O7 SINGLE n 2.09 0.1 2.09 0.1 +R2U RU2 O6 SINGLE n 2.09 0.1 2.09 0.1 +R2U RU2 O8 SINGLE n 2.09 0.1 2.09 0.1 +R2U O3 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +R2U O4 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +R2U O5 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +R2U O6 H4 SINGLE n 0.972 0.0180 0.866 0.0200 +R2U O7 H5 SINGLE n 0.972 0.0180 0.866 0.0200 +R2U O8 H6 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +R2U RU1 O3 H1 109.47 5.0 +R2U RU1 O5 H3 109.47 5.0 +R2U RU1 O7 H5 109.47 5.0 +R2U RU2 O4 H2 109.47 5.0 +R2U RU2 O6 H4 109.47 5.0 +R2U RU2 O8 H6 109.47 5.0 +R2U O3 RU1 O5 90.0 5.0 +R2U O3 RU1 O7 180.0 5.0 +R2U O5 RU1 O7 90.0 5.0 +R2U O4 RU2 O6 90.0 5.0 +R2U O4 RU2 O8 180.0 5.0 +R2U O6 RU2 O8 90.0 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R2U acedrg 311 'dictionary generator' +R2U 'acedrg_database' 12 'data source' +R2U rdkit 2019.09.1 'Chemoinformatics tool' +R2U servalcat 0.4.93 'optimization tool' +R2U metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/R3D.cif b/r/R3D.cif new file mode 100644 index 000000000..01bea2f75 --- /dev/null +++ b/r/R3D.cif @@ -0,0 +1,127 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +R3D R3D "Ru2-(OH)8 cluster" NON-POLYMER 16 8 . + +data_comp_R3D +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +R3D RU2 RU2 RU RU 4.00 -25.162 3.018 10.403 +R3D RU1 RU1 RU RU 4.00 -23.730 2.734 13.137 +R3D O1 O1 O O -1 -22.011 2.109 12.126 +R3D O2 O2 O O -1 -23.292 2.952 9.472 +R3D O3 O3 O O -1 -23.094 4.720 12.991 +R3D O4 O4 O O -1 -24.978 5.088 10.625 +R3D O5 O5 O O -1 -25.449 3.360 14.148 +R3D O6 O6 O O -1 -27.032 3.085 11.333 +R3D O7 O7 O O -1 -24.366 0.749 13.283 +R3D O8 O8 O O -1 -25.346 0.948 10.181 +R3D H1 H1 H H 0 -22.226 1.519 11.529 +R3D H2 H2 H H 0 -23.389 2.711 8.646 +R3D H3 H3 H H 0 -23.777 5.248 13.061 +R3D H4 H4 H H 0 -25.751 5.428 10.816 +R3D H5 H5 H H 0 -26.123 2.877 13.898 +R3D H6 H6 H H 0 -27.618 2.689 10.833 +R3D H7 H7 H H 0 -25.226 0.713 13.185 +R3D H8 H8 H H 0 -26.151 0.706 10.387 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R3D O1 O(H) +R3D O2 O(H) +R3D O3 O(H) +R3D O4 O(H) +R3D O5 O(H) +R3D O6 O(H) +R3D O7 O(H) +R3D O8 O(H) +R3D H1 H(O) +R3D H2 H(O) +R3D H3 H(O) +R3D H4 H(O) +R3D H5 H(O) +R3D H6 H(O) +R3D H7 H(O) +R3D H8 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +R3D O2 RU2 SINGLE n 2.09 0.1 2.09 0.1 +R3D O8 RU2 SINGLE n 2.09 0.1 2.09 0.1 +R3D RU2 O4 SINGLE n 2.09 0.1 2.09 0.1 +R3D RU2 O6 SINGLE n 2.09 0.1 2.09 0.1 +R3D O1 RU1 SINGLE n 2.09 0.1 2.09 0.1 +R3D O3 RU1 SINGLE n 2.09 0.1 2.09 0.1 +R3D RU1 O7 SINGLE n 2.09 0.1 2.09 0.1 +R3D RU1 O5 SINGLE n 2.09 0.1 2.09 0.1 +R3D O1 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +R3D O2 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +R3D O3 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +R3D O4 H4 SINGLE n 0.972 0.0180 0.866 0.0200 +R3D O5 H5 SINGLE n 0.972 0.0180 0.866 0.0200 +R3D O6 H6 SINGLE n 0.972 0.0180 0.866 0.0200 +R3D O7 H7 SINGLE n 0.972 0.0180 0.866 0.0200 +R3D O8 H8 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +R3D RU2 O2 H2 109.47 5.0 +R3D RU2 O8 H8 109.47 5.0 +R3D RU2 O4 H4 109.47 5.0 +R3D RU2 O6 H6 109.47 5.0 +R3D RU1 O1 H1 109.47 5.0 +R3D RU1 O3 H3 109.47 5.0 +R3D RU1 O7 H7 109.47 5.0 +R3D RU1 O5 H5 109.47 5.0 +R3D O1 RU1 O3 90.0 5.0 +R3D O1 RU1 O7 90.0 5.0 +R3D O1 RU1 O5 180.0 5.0 +R3D O3 RU1 O7 180.0 5.0 +R3D O3 RU1 O5 90.0 5.0 +R3D O7 RU1 O5 90.0 5.0 +R3D O2 RU2 O8 90.0 5.0 +R3D O2 RU2 O4 90.0 5.0 +R3D O2 RU2 O6 180.0 5.0 +R3D O8 RU2 O4 180.0 5.0 +R3D O8 RU2 O6 90.0 5.0 +R3D O4 RU2 O6 90.0 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R3D acedrg 311 'dictionary generator' +R3D 'acedrg_database' 12 'data source' +R3D rdkit 2019.09.1 'Chemoinformatics tool' +R3D servalcat 0.4.93 'optimization tool' +R3D metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/R3H.cif b/r/R3H.cif new file mode 100644 index 000000000..b1248f906 --- /dev/null +++ b/r/R3H.cif @@ -0,0 +1,92 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +R3H R3H tetrakis(oxidanyl)titanium NON-POLYMER 8 4 . + +data_comp_R3H +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +R3H TI TI TI TI 4.00 8.449 17.816 9.882 +R3H O O O O -1 9.245 17.461 8.318 +R3H O1 O1 O O -1 9.624 19.312 10.145 +R3H O2 O2 O O -1 7.034 18.911 9.938 +R3H O3 O3 O O -1 9.060 17.066 11.388 +R3H H1 H1 H H 0 8.642 17.351 7.706 +R3H H2 H2 H H 0 9.191 19.955 10.532 +R3H H3 H3 H H 0 6.309 18.443 10.008 +R3H H4 H4 H H 0 8.393 16.764 11.851 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R3H O O(H) +R3H O1 O(H) +R3H O2 O(H) +R3H O3 O(H) +R3H H1 H(O) +R3H H2 H(O) +R3H H3 H(O) +R3H H4 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +R3H O TI SINGLE n 1.79 0.07 1.79 0.07 +R3H O2 TI SINGLE n 1.79 0.07 1.79 0.07 +R3H TI O1 SINGLE n 1.92 0.07 1.92 0.07 +R3H TI O3 SINGLE n 1.79 0.07 1.79 0.07 +R3H O H1 SINGLE n 0.972 0.0180 0.866 0.0200 +R3H O1 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +R3H O2 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +R3H O3 H4 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +R3H TI O H1 109.47 5.0 +R3H TI O2 H3 109.47 5.0 +R3H TI O1 H2 109.47 5.0 +R3H TI O3 H4 109.47 5.0 +R3H O TI O1 90.11 3.8 +R3H O TI O2 119.86 5.22 +R3H O TI O3 119.86 5.22 +R3H O1 TI O2 90.11 3.8 +R3H O1 TI O3 90.11 3.8 +R3H O2 TI O3 119.86 5.22 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R3H acedrg 311 'dictionary generator' +R3H 'acedrg_database' 12 'data source' +R3H rdkit 2019.09.1 'Chemoinformatics tool' +R3H servalcat 0.4.93 'optimization tool' +R3H metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/R4A.cif b/r/R4A.cif index eec28a3a9..2168e55ec 100644 --- a/r/R4A.cif +++ b/r/R4A.cif @@ -7,132 +7,133 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -R4A R4A '"BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KA' NON-POLYMER 114 53 . +R4A R4A . NON-POLYMER 113 52 . data_comp_R4A loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -R4A CM1 C CH3 0.000 0.000 0.000 0.000 -R4A HM13 H H 0.000 -0.214 -0.932 0.458 -R4A HM12 H H 0.000 -0.263 -0.045 -1.026 -R4A HM11 H H 0.000 1.036 0.205 0.089 -R4A NNG N N 0.000 -0.769 1.059 0.659 -R4A CM2 C CH3 0.000 -0.075 2.176 1.302 -R4A HM21 H H 0.000 0.065 2.959 0.602 -R4A HM22 H H 0.000 -0.653 2.532 2.116 -R4A HM23 H H 0.000 0.869 1.850 1.659 -R4A CNE C CR6 0.000 -2.165 1.004 0.672 -R4A CND C CR16 0.000 -2.895 2.007 1.295 -R4A HND H H 0.000 -2.382 2.834 1.771 -R4A CNC C CR16 0.000 -4.276 1.952 1.309 -R4A HNC H H 0.000 -4.843 2.735 1.796 -R4A CNB C CR16 0.000 -4.934 0.899 0.702 -R4A HNB H H 0.000 -6.016 0.859 0.714 -R4A CNA C CR6 0.000 -4.209 -0.106 0.076 -R4A CNF C CR16 0.000 -2.824 -0.051 0.055 -R4A HNF H H 0.000 -2.257 -0.830 -0.440 -R4A OL5 O O2 0.000 -4.858 -1.141 -0.521 -R4A CL4 C CH2 0.000 -6.256 -0.912 -0.337 -R4A HL41 H H 0.000 -6.533 0.038 -0.800 -R4A HL42 H H 0.000 -6.482 -0.875 0.731 -R4A CL3 C CH2 0.000 -7.048 -2.048 -0.988 -R4A HL31 H H 0.000 -6.769 -2.997 -0.526 -R4A HL32 H H 0.000 -6.821 -2.084 -2.056 -R4A CL2 C CH2 0.000 -8.546 -1.803 -0.792 -R4A HL21 H H 0.000 -8.822 -0.853 -1.253 -R4A HL22 H H 0.000 -8.771 -1.767 0.276 -R4A CL1 C CH2 0.000 -9.338 -2.939 -1.444 -R4A HL11 H H 0.000 -9.059 -3.889 -0.982 -R4A HL12 H H 0.000 -9.111 -2.974 -2.511 -R4A CAL C C 0.000 -10.809 -2.698 -1.250 -R4A CAM C C1 0.000 -11.503 -2.090 -2.202 -R4A HAM H H 0.000 -11.007 -1.772 -3.104 -R4A CAN C CH2 0.000 -12.997 -1.838 -2.030 -R4A HAN H H 0.000 -13.568 -2.765 -2.119 -R4A HAN1 H H 0.000 -13.363 -1.115 -2.762 -R4A NAA N N 0.000 -13.157 -1.292 -0.681 -R4A CAB C CR6 0.000 -12.401 -1.928 0.342 -R4A CAK C CH1 0.000 -11.509 -3.130 0.005 -R4A HAK H H 0.000 -12.179 -3.956 -0.270 -R4A RU RU RU 0.000 -14.236 0.202 0.120 -R4A NBA N NT 0.000 -12.806 1.735 -0.117 -R4A CBB C CH2 0.000 -11.957 1.517 -1.271 -R4A HBB H H 0.000 -12.553 1.531 -2.185 -R4A HBB1 H H 0.000 -11.446 0.556 -1.186 -R4A CBC C CH2 0.000 -10.918 2.652 -1.316 -R4A HBC H H 0.000 -10.314 2.528 -2.218 -R4A HBC1 H H 0.000 -10.277 2.565 -0.436 -R4A CBD C CH2 0.000 -11.584 4.029 -1.331 -R4A HBD H H 0.000 -12.105 4.164 -2.281 -R4A HBD1 H H 0.000 -10.816 4.798 -1.225 -R4A CBE C CH2 0.000 -12.593 4.143 -0.169 -R4A HBE1 H H 0.000 -13.144 5.086 -0.202 -R4A HBE H H 0.000 -12.105 4.043 0.803 -R4A CBF C CH1 0.000 -13.558 2.982 -0.377 -R4A HBF H H 0.000 -13.781 2.973 -1.453 -R4A CBG C CH1 0.000 -14.883 3.012 0.305 -R4A HBG H H 0.000 -15.636 2.919 -0.491 -R4A CBH C CH2 0.000 -15.255 4.260 1.090 -R4A HBH H H 0.000 -15.017 5.164 0.526 -R4A HBH1 H H 0.000 -14.739 4.286 2.052 -R4A CBI C CH2 0.000 -16.776 4.182 1.322 -R4A HBI H H 0.000 -17.291 4.245 0.360 -R4A HBI1 H H 0.000 -17.087 5.015 1.955 -R4A CBJ C CH2 0.000 -17.130 2.861 2.005 -R4A HBJ H H 0.000 -18.218 2.767 2.026 -R4A HBJ1 H H 0.000 -16.748 2.890 3.027 -R4A CBK C CH2 0.000 -16.526 1.660 1.265 -R4A HBK1 H H 0.000 -16.936 1.602 0.254 -R4A HBK H H 0.000 -16.756 0.738 1.803 -R4A NBL N NT 0.000 -15.077 1.835 1.194 -R4A NCA N NT 0.000 -15.429 0.596 -1.583 -R4A CCB C CH2 0.000 -14.635 1.033 -2.716 -R4A HCB H H 0.000 -13.891 0.270 -2.954 -R4A HCB1 H H 0.000 -14.129 1.968 -2.465 -R4A CCC C CH2 0.000 -15.553 1.255 -3.933 -R4A HCC H H 0.000 -14.932 1.548 -4.782 -R4A HCC1 H H 0.000 -16.249 2.063 -3.696 -R4A CCD C CH2 0.000 -16.338 -0.010 -4.285 -R4A HCD H H 0.000 -15.655 -0.782 -4.644 -R4A HCD1 H H 0.000 -17.073 0.214 -5.061 -R4A CCE C CH2 0.000 -17.062 -0.509 -3.016 -R4A HCE1 H H 0.000 -17.590 -1.448 -3.195 -R4A HCE H H 0.000 -17.764 0.234 -2.632 -R4A CCF C CH1 0.000 -15.951 -0.735 -1.998 -R4A HCF H H 0.000 -15.133 -1.208 -2.559 -R4A CCG C CH1 0.000 -16.229 -1.651 -0.857 -R4A HCG H H 0.000 -15.548 -2.510 -0.941 -R4A CCH C C1 0.000 -17.627 -2.186 -0.726 -R4A HCH H H 0.000 -18.403 -1.985 -1.445 -R4A CCI C C1 0.000 -17.817 -2.925 0.354 -R4A HCI H H 0.000 -18.787 -3.356 0.540 -R4A CCJ C CH2 0.000 -16.699 -3.171 1.324 -R4A HCJ H H 0.000 -16.237 -4.119 1.040 -R4A HCJ1 H H 0.000 -17.153 -3.270 2.312 -R4A CCK C CH2 0.000 -15.636 -2.077 1.359 -R4A HCK1 H H 0.000 -14.679 -2.516 1.070 -R4A HCK H H 0.000 -15.567 -1.696 2.380 -R4A NCL N NT 0.000 -15.963 -0.985 0.454 -R4A NAD N NR6 0.000 -13.366 -0.434 1.837 -R4A CAC C CR66 0.000 -12.487 -1.496 1.556 -R4A CAE C CR16 0.000 -13.519 0.012 3.130 -R4A HAE H H 0.000 -14.216 0.809 3.360 -R4A CAF C CR16 0.000 -12.782 -0.564 4.108 -R4A HAF H H 0.000 -12.915 -0.211 5.123 -R4A CAG C CR16 0.000 -11.847 -1.600 3.881 -R4A HAG H H 0.000 -11.284 -1.999 4.716 -R4A CAH C CR66 0.000 -11.641 -2.107 2.633 -R4A CAI C CR16 0.000 -10.675 -3.153 2.305 -R4A HAI H H 0.000 -10.017 -3.532 3.077 -R4A CAJ C CR16 0.000 -10.591 -3.649 1.063 -R4A HAJ H H 0.000 -9.865 -4.419 0.829 +R4A RU RU RU RU 6.00 8.388 12.833 26.565 +R4A CM2 CM2 C CH3 0 4.189 -0.778 25.896 +R4A NNG NNG N NH0 0 3.678 -0.391 24.570 +R4A CM1 CM1 C CH3 0 2.521 -1.164 24.087 +R4A CNE CNE C CR6 0 4.235 0.663 23.827 +R4A CNF CNF C CR16 0 5.246 1.501 24.361 +R4A CNA CNA C CR6 0 5.799 2.550 23.623 +R4A CNB CNB C CR16 0 5.380 2.781 22.327 +R4A CNC CNC C CR16 0 4.409 1.978 21.777 +R4A CND CND C CR16 0 3.844 0.939 22.491 +R4A OL5 OL5 O O 0 6.777 3.462 23.982 +R4A CL4 CL4 C CH2 0 7.480 3.427 25.249 +R4A CL3 CL3 C CH2 0 7.813 4.846 25.657 +R4A CL2 CL2 C CH2 0 8.903 5.562 24.830 +R4A CL1 CL1 C CH2 0 8.489 6.825 24.067 +R4A CAL CAL C CR6 0 8.525 8.107 24.883 +R4A CAK CAK C CH1 0 9.846 8.968 25.049 +R4A CAJ CAJ C CR16 0 10.928 8.883 23.953 +R4A CAB CAB C CR66 0 9.500 10.437 25.397 +R4A CAC CAC C CR66 0 10.377 11.507 25.004 +R4A CAH CAH C CR66 0 11.471 11.264 24.104 +R4A CAI CAI C CR16 0 11.674 9.959 23.573 +R4A CAG CAG C CR16 0 12.331 12.339 23.764 +R4A CAF CAF C CR16 0 12.087 13.582 24.295 +R4A CAE CAE C CR16 0 10.991 13.767 25.154 +R4A NAD NAD N NRD6 -1 10.182 12.761 25.489 +R4A NAA NAA N NRD6 -1 8.395 10.762 26.036 +R4A CAN CAN C CH2 0 7.412 9.741 26.408 +R4A CAM CAM C CR16 0 7.434 8.521 25.533 +R4A NCL NCL N NRD6 -1 8.598 14.824 27.133 +R4A CCK CCK C CH2 0 8.143 15.993 26.347 +R4A CCJ CCJ C CH2 0 7.617 17.085 27.259 +R4A CCI CCI C CR16 0 8.246 17.123 28.597 +R4A CCG CCG C CH1 0 9.621 15.091 28.212 +R4A CCH CCH C CR16 0 9.134 16.246 29.043 +R4A CCF CCF C CH1 0 10.163 13.786 28.864 +R4A CCE CCE C CH2 0 10.197 13.703 30.387 +R4A CCD CCD C CH2 0 10.789 12.379 30.920 +R4A CCC CCC C CH2 0 10.102 11.157 30.322 +R4A CCB CCB C CH2 0 9.998 11.235 28.822 +R4A NCA NCA N NRD6 -1 9.462 12.551 28.354 +R4A NBL NBL N NRD6 -1 6.497 12.827 27.491 +R4A CBK CBK C CH2 0 6.270 12.381 28.903 +R4A CBJ CBJ C CH2 0 5.109 13.088 29.551 +R4A CBI CBI C CH2 0 3.870 13.117 28.664 +R4A CBG CBG C CH1 0 5.301 12.796 26.565 +R4A CBH CBH C CH2 0 4.188 13.602 27.230 +R4A CBF CBF C CH1 0 5.705 13.068 25.062 +R4A CBE CBE C CH2 0 5.007 14.188 24.295 +R4A CBD CBD C CH2 0 5.460 14.305 22.822 +R4A CBC CBC C CH2 0 6.974 14.422 22.692 +R4A CBB CBB C CH2 0 7.696 13.359 23.476 +R4A NBA NBA N NRD6 -1 7.196 13.253 24.883 +R4A HM23 HM23 H H 0 3.746 -1.579 26.229 +R4A HM22 HM22 H H 0 4.037 -0.055 26.530 +R4A HM21 HM21 H H 0 5.143 -0.964 25.840 +R4A HM13 HM13 H H 0 2.195 -1.780 24.768 +R4A HM12 HM12 H H 0 2.776 -1.678 23.301 +R4A HM11 HM11 H H 0 1.795 -0.559 23.856 +R4A HNF HNF H H 0 5.534 1.356 25.240 +R4A HNB HNB H H 0 5.756 3.486 21.824 +R4A HNC HNC H H 0 4.125 2.140 20.895 +R4A HND HND H H 0 3.183 0.415 22.077 +R4A HL41 HL41 H H 0 8.304 2.897 25.159 +R4A HL42 HL42 H H 0 6.924 3.015 25.942 +R4A HL31 HL31 H H 0 8.101 4.831 26.596 +R4A HL32 HL32 H H 0 6.984 5.374 25.621 +R4A HL21 HL21 H H 0 9.278 4.926 24.181 +R4A HL22 HL22 H H 0 9.634 5.803 25.440 +R4A HL11 HL11 H H 0 7.573 6.690 23.723 +R4A HL12 HL12 H H 0 9.086 6.917 23.288 +R4A HAK HAK H H 0 10.263 8.603 25.869 +R4A HAJ HAJ H H 0 11.108 8.052 23.545 +R4A HAI HAI H H 0 12.349 9.825 22.931 +R4A HAG HAG H H 0 13.062 12.196 23.178 +R4A HAF HAF H H 0 12.650 14.309 24.086 +R4A HAE HAE H H 0 10.816 14.629 25.486 +R4A HAN HAN H H 0 6.527 10.129 26.374 +R4A HAN1 HAN1 H H 0 7.578 9.472 27.331 +R4A HAM HAM H H 0 6.637 8.019 25.435 +R4A HCK HCK H H 0 7.441 15.720 25.732 +R4A HCK1 HCK1 H H 0 8.892 16.334 25.819 +R4A HCJ HCJ H H 0 6.655 16.971 27.379 +R4A HCJ1 HCJ1 H H 0 7.757 17.954 26.834 +R4A HCI HCI H H 0 8.006 17.822 29.189 +R4A HCG HCG H H 0 10.394 15.490 27.740 +R4A HCH HCH H H 0 9.490 16.395 29.908 +R4A HCF HCF H H 0 11.097 13.682 28.555 +R4A HCE HCE H H 0 9.280 13.805 30.730 +R4A HCE1 HCE1 H H 0 10.733 14.452 30.733 +R4A HCD HCD H H 0 10.696 12.358 31.898 +R4A HCD1 HCD1 H H 0 11.749 12.348 30.711 +R4A HCC HCC H H 0 9.222 11.076 30.685 +R4A HCC1 HCC1 H H 0 10.592 10.371 30.553 +R4A HCB HCB H H 0 9.422 10.537 28.513 +R4A HCB1 HCB1 H H 0 10.861 11.098 28.433 +R4A HBK HBK H H 0 7.061 12.544 29.414 +R4A HBK1 HBK1 H H 0 6.110 11.437 28.901 +R4A HBJ HBJ H H 0 5.374 13.982 29.757 +R4A HBJ1 HBJ1 H H 0 4.902 12.644 30.371 +R4A HBI HBI H H 0 3.199 13.713 29.062 +R4A HBI1 HBI1 H H 0 3.480 12.216 28.620 +R4A HBG HBG H H 0 5.005 11.854 26.593 +R4A HBH HBH H H 0 4.454 14.549 27.261 +R4A HBH1 HBH1 H H 0 3.373 13.534 26.684 +R4A HBF HBF H H 0 5.511 12.231 24.573 +R4A HBE HBE H H 0 5.179 15.042 24.752 +R4A HBE1 HBE1 H H 0 4.036 14.027 24.313 +R4A HBD HBD H H 0 5.038 15.095 22.420 +R4A HBD1 HBD1 H H 0 5.150 13.515 22.326 +R4A HBC HBC H H 0 7.256 15.278 23.006 +R4A HBC1 HBC1 H H 0 7.222 14.345 21.773 +R4A HBB HBB H H 0 8.630 13.559 23.485 +R4A HBB1 HBB1 H H 0 7.582 12.510 23.048 loop_ _chem_comp_tree.comp_id @@ -140,265 +141,384 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -R4A CM1 n/a NNG START -R4A HM13 CM1 . . -R4A HM12 CM1 . . -R4A HM11 CM1 . . -R4A NNG CM1 CNE . -R4A CM2 NNG HM23 . -R4A HM21 CM2 . . -R4A HM22 CM2 . . -R4A HM23 CM2 . . -R4A CNE NNG CND . -R4A CND CNE CNC . -R4A HND CND . . -R4A CNC CND CNB . -R4A HNC CNC . . -R4A CNB CNC CNA . -R4A HNB CNB . . -R4A CNA CNB OL5 . -R4A CNF CNA HNF . -R4A HNF CNF . . -R4A OL5 CNA CL4 . -R4A CL4 OL5 CL3 . -R4A HL41 CL4 . . -R4A HL42 CL4 . . -R4A CL3 CL4 CL2 . -R4A HL31 CL3 . . -R4A HL32 CL3 . . -R4A CL2 CL3 CL1 . -R4A HL21 CL2 . . -R4A HL22 CL2 . . -R4A CL1 CL2 CAL . -R4A HL11 CL1 . . -R4A HL12 CL1 . . -R4A CAL CL1 CAM . -R4A CAM CAL CAN . -R4A HAM CAM . . -R4A CAN CAM NAA . -R4A HAN CAN . . -R4A HAN1 CAN . . -R4A NAA CAN RU . -R4A CAB NAA CAK . -R4A CAK CAB HAK . -R4A HAK CAK . . -R4A RU NAA NAD . -R4A NBA RU CBF . -R4A CBB NBA CBC . -R4A HBB CBB . . -R4A HBB1 CBB . . -R4A CBC CBB CBD . -R4A HBC CBC . . -R4A HBC1 CBC . . -R4A CBD CBC CBE . -R4A HBD CBD . . -R4A HBD1 CBD . . -R4A CBE CBD HBE . -R4A HBE1 CBE . . -R4A HBE CBE . . -R4A CBF NBA CBG . -R4A HBF CBF . . -R4A CBG CBF NBL . -R4A HBG CBG . . -R4A CBH CBG CBI . -R4A HBH CBH . . -R4A HBH1 CBH . . -R4A CBI CBH CBJ . -R4A HBI CBI . . -R4A HBI1 CBI . . -R4A CBJ CBI CBK . -R4A HBJ CBJ . . -R4A HBJ1 CBJ . . -R4A CBK CBJ HBK . -R4A HBK1 CBK . . -R4A HBK CBK . . -R4A NBL CBG . . -R4A NCA RU CCF . -R4A CCB NCA CCC . -R4A HCB CCB . . -R4A HCB1 CCB . . -R4A CCC CCB CCD . -R4A HCC CCC . . -R4A HCC1 CCC . . -R4A CCD CCC CCE . -R4A HCD CCD . . -R4A HCD1 CCD . . -R4A CCE CCD HCE . -R4A HCE1 CCE . . -R4A HCE CCE . . -R4A CCF NCA CCG . -R4A HCF CCF . . -R4A CCG CCF NCL . -R4A HCG CCG . . -R4A CCH CCG CCI . -R4A HCH CCH . . -R4A CCI CCH CCJ . -R4A HCI CCI . . -R4A CCJ CCI CCK . -R4A HCJ CCJ . . -R4A HCJ1 CCJ . . -R4A CCK CCJ HCK . -R4A HCK1 CCK . . -R4A HCK CCK . . -R4A NCL CCG . . -R4A NAD RU CAE . -R4A CAC NAD . . -R4A CAE NAD CAF . -R4A HAE CAE . . -R4A CAF CAE CAG . -R4A HAF CAF . . -R4A CAG CAF CAH . -R4A HAG CAG . . -R4A CAH CAG CAI . -R4A CAI CAH CAJ . -R4A HAI CAI . . -R4A CAJ CAI HAJ . -R4A HAJ CAJ . END -R4A CNE CNF . ADD -R4A CAL CAK . ADD -R4A CAK CAJ . ADD -R4A CAB CAC . ADD -R4A CAC CAH . ADD -R4A RU NCL . ADD -R4A RU NBL . ADD -R4A NCL CCK . ADD -R4A CCF CCE . ADD -R4A NBL CBK . ADD -R4A CBF CBE . ADD +R4A CM1 n/a NNG START +R4A HM13 CM1 . . +R4A HM12 CM1 . . +R4A HM11 CM1 . . +R4A NNG CM1 CNE . +R4A CM2 NNG HM23 . +R4A HM21 CM2 . . +R4A HM22 CM2 . . +R4A HM23 CM2 . . +R4A CNE NNG CND . +R4A CND CNE CNC . +R4A HND CND . . +R4A CNC CND CNB . +R4A HNC CNC . . +R4A CNB CNC CNA . +R4A HNB CNB . . +R4A CNA CNB OL5 . +R4A CNF CNA HNF . +R4A HNF CNF . . +R4A OL5 CNA CL4 . +R4A CL4 OL5 CL3 . +R4A HL41 CL4 . . +R4A HL42 CL4 . . +R4A CL3 CL4 CL2 . +R4A HL31 CL3 . . +R4A HL32 CL3 . . +R4A CL2 CL3 CL1 . +R4A HL21 CL2 . . +R4A HL22 CL2 . . +R4A CL1 CL2 CAL . +R4A HL11 CL1 . . +R4A HL12 CL1 . . +R4A CAL CL1 CAM . +R4A CAM CAL CAN . +R4A HAM CAM . . +R4A CAN CAM NAA . +R4A HAN CAN . . +R4A HAN1 CAN . . +R4A NAA CAN RU . +R4A CAB NAA CAK . +R4A CAK CAB HAK . +R4A HAK CAK . . +R4A RU NAA NAD . +R4A NBA RU CBF . +R4A CBB NBA CBC . +R4A HBB CBB . . +R4A HBB1 CBB . . +R4A CBC CBB CBD . +R4A HBC CBC . . +R4A HBC1 CBC . . +R4A CBD CBC CBE . +R4A HBD CBD . . +R4A HBD1 CBD . . +R4A CBE CBD HBE . +R4A HBE1 CBE . . +R4A HBE CBE . . +R4A CBF NBA CBG . +R4A HBF CBF . . +R4A CBG CBF NBL . +R4A HBG CBG . . +R4A CBH CBG CBI . +R4A HBH CBH . . +R4A HBH1 CBH . . +R4A CBI CBH CBJ . +R4A HBI CBI . . +R4A HBI1 CBI . . +R4A CBJ CBI CBK . +R4A HBJ CBJ . . +R4A HBJ1 CBJ . . +R4A CBK CBJ HBK . +R4A HBK1 CBK . . +R4A HBK CBK . . +R4A NBL CBG . . +R4A NCA RU CCF . +R4A CCB NCA CCC . +R4A HCB CCB . . +R4A HCB1 CCB . . +R4A CCC CCB CCD . +R4A HCC CCC . . +R4A HCC1 CCC . . +R4A CCD CCC CCE . +R4A HCD CCD . . +R4A HCD1 CCD . . +R4A CCE CCD HCE . +R4A HCE1 CCE . . +R4A HCE CCE . . +R4A CCF NCA CCG . +R4A HCF CCF . . +R4A CCG CCF NCL . +R4A HCG CCG . . +R4A CCH CCG CCI . +R4A HCH CCH . . +R4A CCI CCH CCJ . +R4A HCI CCI . . +R4A CCJ CCI CCK . +R4A HCJ CCJ . . +R4A HCJ1 CCJ . . +R4A CCK CCJ HCK . +R4A HCK1 CCK . . +R4A HCK CCK . . +R4A NCL CCG . . +R4A NAD RU CAE . +R4A CAC NAD . . +R4A CAE NAD CAF . +R4A HAE CAE . . +R4A CAF CAE CAG . +R4A HAF CAF . . +R4A CAG CAF CAH . +R4A HAG CAG . . +R4A CAH CAG CAI . +R4A CAI CAH CAJ . +R4A HAI CAI . . +R4A CAJ CAI HAJ . +R4A HAJ CAJ . END +R4A CNE CNF . ADD +R4A CAL CAK . ADD +R4A CAK CAJ . ADD +R4A CAB CAC . ADD +R4A CAC CAH . ADD +R4A RU NCL . ADD +R4A RU NBL . ADD +R4A NCL CCK . ADD +R4A CCF CCE . ADD +R4A NBL CBK . ADD +R4A CBF CBE . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R4A CM2 C(NC[6a]C)(H)3 +R4A NNG N(C[6a]C[6a]2)(CH3)2 +R4A CM1 C(NC[6a]C)(H)3 +R4A CNE C[6a](C[6a]C[6a]H)2(NCC){1|C<3>,1|H<1>,1|O<2>} +R4A CNF C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +R4A CNA C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|H<1>,1|N<3>} +R4A CNB C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +R4A CNC C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|N<3>,1|O<2>} +R4A CND C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +R4A OL5 O(C[6a]C[6a]2)(CCHH) +R4A CL4 C(OC[6a])(CCHH)(H)2 +R4A CL3 C(CCHH)(CHHO)(H)2 +R4A CL2 C(CC[6]HH)(CCHH)(H)2 +R4A CL1 C(C[6]C[6,6]C[6])(CCHH)(H)2 +R4A CAL C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]H)(CCHH){1|N<2>,2|C<3>,3|H<1>} +R4A CAK C[6,6](C[6,6]C[6,6]N[6])(C[6]C[6]C)(C[6]C[6]H)(H){1|C<3>,1|C<4>,1|N<2>,2|H<1>} +R4A CAJ C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6]H)(H){1|C<4>,1|N<2>,3|C<3>} +R4A CAB C[6,6](C[6,6]C[6,6]N[6])(C[6,6]C[6]2H)(N[6]C[6]){1|C<4>,3|H<1>,4|C<3>} +R4A CAC C[6,6](C[6,6]C[6,6]N[6])(C[6,6]C[6]2)(N[6]C[6]){1|C<4>,3|C<3>,4|H<1>} +R4A CAH C[6,6](C[6,6]C[6,6]N[6])(C[6]C[6]H)2{1|C<3>,1|C<4>,1|N<2>,2|H<1>} +R4A CAI C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6]H)(H){1|N<2>,2|H<1>,3|C<3>} +R4A CAG C[6](C[6,6]C[6,6]C[6])(C[6]C[6]H)(H){1|N<2>,2|C<3>,2|H<1>} +R4A CAF C[6](C[6]C[6,6]H)(C[6]N[6]H)(H){2|C<3>} +R4A CAE C[6](N[6]C[6,6])(C[6]C[6]H)(H){1|H<1>,2|C<3>} +R4A NAD N[6](C[6,6]C[6,6]2)(C[6]C[6]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +R4A NAA N[6](C[6,6]C[6,6]2)(C[6]C[6]HH){1|N<2>,2|H<1>,3|C<3>} +R4A CAN C[6](N[6]C[6,6])(C[6]C[6]H)(H)2{1|C<3>,2|C<4>} +R4A CAM C[6](C[6]C[6,6]C)(C[6]N[6]HH)(H){1|H<1>,2|C<3>} +R4A NCL N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>} +R4A CCK C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +R4A CCJ C[6](C[6]N[6]HH)(C[6]C[6]H)(H)2{1|C<4>,1|H<1>} +R4A CCI C[6](C[6]C[6]HH)(C[6]C[6]H)(H){1|C<4>,1|N<2>,3|H<1>} +R4A CCG C[6](C[6]C[6]N[6]H)(C[6]C[6]H)(N[6]C[6])(H){3|C<4>,5|H<1>} +R4A CCH C[6](C[6]C[6]N[6]H)(C[6]C[6]H)(H){1|N<2>,2|C<4>,3|H<1>} +R4A CCF C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){1|C<3>,2|C<4>,5|H<1>} +R4A CCE C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,3|H<1>} +R4A CCD C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +R4A CCC C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +R4A CCB C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +R4A NCA N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,5|H<1>} +R4A NBL N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} +R4A CBK C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +R4A CBJ C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +R4A CBI C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +R4A CBG C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} +R4A CBH C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} +R4A CBF C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} +R4A CBE C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} +R4A CBD C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +R4A CBC C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +R4A CBB C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +R4A NBA N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} +R4A HM23 H(CHHN) +R4A HM22 H(CHHN) +R4A HM21 H(CHHN) +R4A HM13 H(CHHN) +R4A HM12 H(CHHN) +R4A HM11 H(CHHN) +R4A HNF H(C[6a]C[6a]2) +R4A HNB H(C[6a]C[6a]2) +R4A HNC H(C[6a]C[6a]2) +R4A HND H(C[6a]C[6a]2) +R4A HL41 H(CCHO) +R4A HL42 H(CCHO) +R4A HL31 H(CCCH) +R4A HL32 H(CCCH) +R4A HL21 H(CCCH) +R4A HL22 H(CCCH) +R4A HL11 H(CC[6]CH) +R4A HL12 H(CC[6]CH) +R4A HAK H(C[6,6]C[6,6]C[6]2) +R4A HAJ H(C[6]C[6,6]C[6]) +R4A HAI H(C[6]C[6,6]C[6]) +R4A HAG H(C[6]C[6,6]C[6]) +R4A HAF H(C[6]C[6]2) +R4A HAE H(C[6]C[6]N[6]) +R4A HAN H(C[6]C[6]N[6]H) +R4A HAN1 H(C[6]C[6]N[6]H) +R4A HAM H(C[6]C[6]2) +R4A HCK H(C[6]C[6]N[6]H) +R4A HCK1 H(C[6]C[6]N[6]H) +R4A HCJ H(C[6]C[6]2H) +R4A HCJ1 H(C[6]C[6]2H) +R4A HCI H(C[6]C[6]2) +R4A HCG H(C[6]C[6]2N[6]) +R4A HCH H(C[6]C[6]2) +R4A HCF H(C[6]C[6]2N[6]) +R4A HCE H(C[6]C[6]2H) +R4A HCE1 H(C[6]C[6]2H) +R4A HCD H(C[6]C[6]2H) +R4A HCD1 H(C[6]C[6]2H) +R4A HCC H(C[6]C[6]2H) +R4A HCC1 H(C[6]C[6]2H) +R4A HCB H(C[6]C[6]N[6]H) +R4A HCB1 H(C[6]C[6]N[6]H) +R4A HBK H(C[6]C[6]N[6]H) +R4A HBK1 H(C[6]C[6]N[6]H) +R4A HBJ H(C[6]C[6]2H) +R4A HBJ1 H(C[6]C[6]2H) +R4A HBI H(C[6]C[6]2H) +R4A HBI1 H(C[6]C[6]2H) +R4A HBG H(C[6]C[6]2N[6]) +R4A HBH H(C[6]C[6]2H) +R4A HBH1 H(C[6]C[6]2H) +R4A HBF H(C[6]C[6]2N[6]) +R4A HBE H(C[6]C[6]2H) +R4A HBE1 H(C[6]C[6]2H) +R4A HBD H(C[6]C[6]2H) +R4A HBD1 H(C[6]C[6]2H) +R4A HBC H(C[6]C[6]2H) +R4A HBC1 H(C[6]C[6]2H) +R4A HBB H(C[6]C[6]N[6]H) +R4A HBB1 H(C[6]C[6]N[6]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R4A CM2 NNG single 1.455 0.020 1.455 0.020 -R4A HM23 CM2 single 1.089 0.010 0.989 0.005 -R4A HM22 CM2 single 1.089 0.010 0.989 0.005 -R4A HM21 CM2 single 1.089 0.010 0.989 0.005 -R4A NNG CM1 single 1.455 0.020 1.455 0.020 -R4A CNE NNG single 1.400 0.020 1.400 0.020 -R4A HM13 CM1 single 1.089 0.010 0.989 0.005 -R4A HM12 CM1 single 1.089 0.010 0.989 0.005 -R4A HM11 CM1 single 1.089 0.010 0.989 0.005 -R4A CNE CNF single 1.390 0.020 1.390 0.020 -R4A CND CNE double 1.390 0.020 1.390 0.020 -R4A CNF CNA double 1.390 0.020 1.390 0.020 -R4A HNF CNF single 1.082 0.013 0.975 0.010 -R4A CNA CNB single 1.390 0.020 1.390 0.020 -R4A OL5 CNA single 1.370 0.020 1.370 0.020 -R4A CNB CNC double 1.390 0.020 1.390 0.020 -R4A HNB CNB single 1.082 0.013 0.975 0.010 -R4A CNC CND single 1.390 0.020 1.390 0.020 -R4A HNC CNC single 1.082 0.013 0.975 0.010 -R4A HND CND single 1.082 0.013 0.975 0.010 -R4A CL4 OL5 single 1.426 0.020 1.426 0.020 -R4A CL3 CL4 single 1.524 0.020 1.524 0.020 -R4A HL41 CL4 single 1.089 0.010 0.989 0.005 -R4A HL42 CL4 single 1.089 0.010 0.989 0.005 -R4A CL2 CL3 single 1.524 0.020 1.524 0.020 -R4A HL31 CL3 single 1.089 0.010 0.989 0.005 -R4A HL32 CL3 single 1.089 0.010 0.989 0.005 -R4A CL1 CL2 single 1.524 0.020 1.524 0.020 -R4A HL21 CL2 single 1.089 0.010 0.989 0.005 -R4A HL22 CL2 single 1.089 0.010 0.989 0.005 -R4A CAL CL1 single 1.510 0.020 1.510 0.020 -R4A HL11 CL1 single 1.089 0.010 0.989 0.005 -R4A HL12 CL1 single 1.089 0.010 0.989 0.005 -R4A CAL CAK single 1.500 0.020 1.500 0.020 -R4A CAM CAL double 1.340 0.020 1.340 0.020 -R4A CAK CAJ single 1.460 0.020 1.460 0.020 -R4A CAK CAB single 1.480 0.020 1.480 0.020 -R4A HAK CAK single 1.089 0.010 0.989 0.005 -R4A CAJ CAI double 1.390 0.020 1.390 0.020 -R4A HAJ CAJ single 1.082 0.013 0.975 0.010 -R4A CAB CAC double 1.490 0.020 1.490 0.020 -R4A CAB NAA single 1.400 0.020 1.400 0.020 -R4A CAC CAH single 1.490 0.020 1.490 0.020 -R4A CAC NAD single 1.410 0.020 1.410 0.020 -R4A CAI CAH single 1.390 0.020 1.390 0.020 -R4A CAH CAG double 1.390 0.020 1.390 0.020 -R4A HAI CAI single 1.082 0.013 0.975 0.010 -R4A CAG CAF single 1.390 0.020 1.390 0.020 -R4A HAG CAG single 1.082 0.013 0.975 0.010 -R4A CAF CAE double 1.390 0.020 1.390 0.020 -R4A HAF CAF single 1.082 0.013 0.975 0.010 -R4A CAE NAD single 1.337 0.020 1.337 0.020 -R4A HAE CAE single 1.082 0.013 0.975 0.010 -R4A NAD RU single 2.027 0.020 2.027 0.020 -R4A NAA CAN single 1.455 0.020 1.455 0.020 -R4A RU NAA single 2.010 0.020 2.010 0.020 -R4A CAN CAM single 1.510 0.020 1.510 0.020 -R4A HAN CAN single 1.089 0.010 0.989 0.005 -R4A HAN1 CAN single 1.089 0.010 0.989 0.005 -R4A HAM CAM single 1.082 0.013 0.975 0.010 -R4A RU NCL single 2.122 0.020 2.122 0.020 -R4A NCA RU single 2.117 0.020 2.117 0.020 -R4A RU NBL single 2.128 0.020 2.128 0.020 -R4A NBA RU single 2.110 0.020 2.110 0.020 -R4A NCL CCK single 1.469 0.020 1.469 0.020 -R4A NCL CCG single 1.469 0.020 1.469 0.020 -R4A CCK CCJ single 1.524 0.020 1.524 0.020 -R4A HCK CCK single 1.089 0.010 0.989 0.005 -R4A HCK1 CCK single 1.089 0.010 0.989 0.005 -R4A CCJ CCI single 1.510 0.020 1.510 0.020 -R4A HCJ CCJ single 1.089 0.010 0.989 0.005 -R4A HCJ1 CCJ single 1.089 0.010 0.989 0.005 -R4A CCI CCH double 1.330 0.020 1.330 0.020 -R4A HCI CCI single 1.082 0.013 0.975 0.010 -R4A CCH CCG single 1.510 0.020 1.510 0.020 -R4A CCG CCF single 1.524 0.020 1.524 0.020 -R4A HCG CCG single 1.089 0.010 0.989 0.005 -R4A HCH CCH single 1.082 0.013 0.975 0.010 -R4A CCF CCE single 1.524 0.020 1.524 0.020 -R4A CCF NCA single 1.469 0.020 1.469 0.020 -R4A HCF CCF single 1.089 0.010 0.989 0.005 -R4A CCE CCD single 1.524 0.020 1.524 0.020 -R4A HCE CCE single 1.089 0.010 0.989 0.005 -R4A HCE1 CCE single 1.089 0.010 0.989 0.005 -R4A CCD CCC single 1.524 0.020 1.524 0.020 -R4A HCD CCD single 1.089 0.010 0.989 0.005 -R4A HCD1 CCD single 1.089 0.010 0.989 0.005 -R4A CCC CCB single 1.524 0.020 1.524 0.020 -R4A HCC CCC single 1.089 0.010 0.989 0.005 -R4A HCC1 CCC single 1.089 0.010 0.989 0.005 -R4A CCB NCA single 1.469 0.020 1.469 0.020 -R4A HCB CCB single 1.089 0.010 0.989 0.005 -R4A HCB1 CCB single 1.089 0.010 0.989 0.005 -R4A NBL CBK single 1.469 0.020 1.469 0.020 -R4A NBL CBG single 1.469 0.020 1.469 0.020 -R4A CBK CBJ single 1.524 0.020 1.524 0.020 -R4A HBK CBK single 1.089 0.010 0.989 0.005 -R4A HBK1 CBK single 1.089 0.010 0.989 0.005 -R4A CBJ CBI single 1.524 0.020 1.524 0.020 -R4A HBJ CBJ single 1.089 0.010 0.989 0.005 -R4A HBJ1 CBJ single 1.089 0.010 0.989 0.005 -R4A CBI CBH single 1.524 0.020 1.524 0.020 -R4A HBI CBI single 1.089 0.010 0.989 0.005 -R4A HBI1 CBI single 1.089 0.010 0.989 0.005 -R4A CBH CBG single 1.524 0.020 1.524 0.020 -R4A CBG CBF single 1.524 0.020 1.524 0.020 -R4A HBG CBG single 1.089 0.010 0.989 0.005 -R4A HBH CBH single 1.089 0.010 0.989 0.005 -R4A HBH1 CBH single 1.089 0.010 0.989 0.005 -R4A CBF CBE single 1.524 0.020 1.524 0.020 -R4A CBF NBA single 1.469 0.020 1.469 0.020 -R4A HBF CBF single 1.089 0.010 0.989 0.005 -R4A CBE CBD single 1.524 0.020 1.524 0.020 -R4A HBE CBE single 1.089 0.010 0.989 0.005 -R4A HBE1 CBE single 1.089 0.010 0.989 0.005 -R4A CBD CBC single 1.524 0.020 1.524 0.020 -R4A HBD CBD single 1.089 0.010 0.989 0.005 -R4A HBD1 CBD single 1.089 0.010 0.989 0.005 -R4A CBC CBB single 1.524 0.020 1.524 0.020 -R4A HBC CBC single 1.089 0.010 0.989 0.005 -R4A HBC1 CBC single 1.089 0.010 0.989 0.005 -R4A CBB NBA single 1.469 0.020 1.469 0.020 -R4A HBB CBB single 1.089 0.010 0.989 0.005 -R4A HBB1 CBB single 1.089 0.010 0.989 0.005 +R4A NAD RU SINGLE n 2.07 0.06 2.07 0.06 +R4A NAA RU SINGLE n 2.07 0.06 2.07 0.06 +R4A RU NCL SINGLE n 2.07 0.06 2.07 0.06 +R4A RU NCA SINGLE n 2.07 0.06 2.07 0.06 +R4A RU NBL SINGLE n 2.07 0.06 2.07 0.06 +R4A RU NBA SINGLE n 2.07 0.06 2.07 0.06 +R4A CM2 NNG SINGLE n 1.448 0.0137 1.448 0.0137 +R4A NNG CM1 SINGLE n 1.448 0.0137 1.448 0.0137 +R4A NNG CNE SINGLE n 1.373 0.0114 1.373 0.0114 +R4A CNE CNF DOUBLE y 1.405 0.0100 1.405 0.0100 +R4A CNE CND SINGLE y 1.405 0.0126 1.405 0.0126 +R4A CNF CNA SINGLE y 1.389 0.0100 1.389 0.0100 +R4A CNA CNB DOUBLE y 1.385 0.0121 1.385 0.0121 +R4A CNA OL5 SINGLE n 1.372 0.0112 1.372 0.0112 +R4A CNB CNC SINGLE y 1.379 0.0110 1.379 0.0110 +R4A CNC CND DOUBLE y 1.384 0.0100 1.384 0.0100 +R4A OL5 CL4 SINGLE n 1.439 0.0123 1.439 0.0123 +R4A CL4 CL3 SINGLE n 1.504 0.0190 1.504 0.0190 +R4A CL3 CL2 SINGLE n 1.520 0.0190 1.520 0.0190 +R4A CL2 CL1 SINGLE n 1.517 0.0200 1.517 0.0200 +R4A CL1 CAL SINGLE n 1.511 0.0100 1.511 0.0100 +R4A CAL CAK SINGLE n 1.529 0.0200 1.529 0.0200 +R4A CAL CAM DOUBLE n 1.327 0.0100 1.327 0.0100 +R4A CAK CAJ SINGLE n 1.507 0.0200 1.507 0.0200 +R4A CAK CAB SINGLE n 1.513 0.0172 1.513 0.0172 +R4A CAJ CAI DOUBLE n 1.351 0.0200 1.351 0.0200 +R4A CAB CAC DOUBLE n 1.401 0.0200 1.401 0.0200 +R4A CAB NAA SINGLE n 1.290 0.0185 1.290 0.0185 +R4A CAC CAH SINGLE n 1.402 0.0200 1.402 0.0200 +R4A CAC NAD SINGLE n 1.323 0.0200 1.323 0.0200 +R4A CAH CAI SINGLE n 1.415 0.0155 1.415 0.0155 +R4A CAH CAG DOUBLE n 1.408 0.0148 1.408 0.0148 +R4A CAG CAF SINGLE n 1.363 0.0200 1.363 0.0200 +R4A CAF CAE DOUBLE n 1.400 0.0114 1.400 0.0114 +R4A CAE NAD SINGLE n 1.323 0.0120 1.323 0.0120 +R4A NAA CAN SINGLE n 1.460 0.0118 1.460 0.0118 +R4A CAN CAM SINGLE n 1.500 0.0108 1.500 0.0108 +R4A NCL CCK SINGLE n 1.447 0.0200 1.447 0.0200 +R4A NCL CCG SINGLE n 1.467 0.0200 1.467 0.0200 +R4A CCK CCJ SINGLE n 1.507 0.0128 1.507 0.0128 +R4A CCJ CCI SINGLE n 1.457 0.0200 1.457 0.0200 +R4A CCI CCH DOUBLE n 1.321 0.0100 1.321 0.0100 +R4A CCG CCH SINGLE n 1.495 0.0100 1.495 0.0100 +R4A CCG CCF SINGLE n 1.532 0.0131 1.532 0.0131 +R4A CCF CCE SINGLE n 1.513 0.0111 1.513 0.0111 +R4A CCF NCA SINGLE n 1.467 0.0200 1.467 0.0200 +R4A CCE CCD SINGLE n 1.524 0.0198 1.524 0.0198 +R4A CCD CCC SINGLE n 1.518 0.0119 1.518 0.0119 +R4A CCC CCB SINGLE n 1.501 0.0100 1.501 0.0100 +R4A CCB NCA SINGLE n 1.463 0.0200 1.463 0.0200 +R4A NBL CBK SINGLE n 1.463 0.0200 1.463 0.0200 +R4A NBL CBG SINGLE n 1.467 0.0200 1.467 0.0200 +R4A CBK CBJ SINGLE n 1.501 0.0100 1.501 0.0100 +R4A CBJ CBI SINGLE n 1.518 0.0119 1.518 0.0119 +R4A CBI CBH SINGLE n 1.524 0.0198 1.524 0.0198 +R4A CBG CBH SINGLE n 1.513 0.0111 1.513 0.0111 +R4A CBG CBF SINGLE n 1.536 0.0170 1.536 0.0170 +R4A CBF CBE SINGLE n 1.513 0.0111 1.513 0.0111 +R4A CBF NBA SINGLE n 1.467 0.0200 1.467 0.0200 +R4A CBE CBD SINGLE n 1.524 0.0198 1.524 0.0198 +R4A CBD CBC SINGLE n 1.518 0.0119 1.518 0.0119 +R4A CBC CBB SINGLE n 1.501 0.0100 1.501 0.0100 +R4A CBB NBA SINGLE n 1.463 0.0200 1.463 0.0200 +R4A CM2 HM23 SINGLE n 1.092 0.0100 0.973 0.0189 +R4A CM2 HM22 SINGLE n 1.092 0.0100 0.973 0.0189 +R4A CM2 HM21 SINGLE n 1.092 0.0100 0.973 0.0189 +R4A CM1 HM13 SINGLE n 1.092 0.0100 0.973 0.0189 +R4A CM1 HM12 SINGLE n 1.092 0.0100 0.973 0.0189 +R4A CM1 HM11 SINGLE n 1.092 0.0100 0.973 0.0189 +R4A CNF HNF SINGLE n 1.085 0.0150 0.941 0.0160 +R4A CNB HNB SINGLE n 1.085 0.0150 0.945 0.0200 +R4A CNC HNC SINGLE n 1.085 0.0150 0.941 0.0137 +R4A CND HND SINGLE n 1.085 0.0150 0.942 0.0189 +R4A CL4 HL41 SINGLE n 1.092 0.0100 0.983 0.0200 +R4A CL4 HL42 SINGLE n 1.092 0.0100 0.983 0.0200 +R4A CL3 HL31 SINGLE n 1.092 0.0100 0.982 0.0161 +R4A CL3 HL32 SINGLE n 1.092 0.0100 0.982 0.0161 +R4A CL2 HL21 SINGLE n 1.092 0.0100 0.982 0.0161 +R4A CL2 HL22 SINGLE n 1.092 0.0100 0.982 0.0161 +R4A CL1 HL11 SINGLE n 1.092 0.0100 0.987 0.0100 +R4A CL1 HL12 SINGLE n 1.092 0.0100 0.987 0.0100 +R4A CAK HAK SINGLE n 1.092 0.0100 0.990 0.0143 +R4A CAJ HAJ SINGLE n 1.085 0.0150 0.945 0.0191 +R4A CAI HAI SINGLE n 1.085 0.0150 0.940 0.0200 +R4A CAG HAG SINGLE n 1.085 0.0150 0.947 0.0145 +R4A CAF HAF SINGLE n 1.085 0.0150 0.943 0.0176 +R4A CAE HAE SINGLE n 1.085 0.0150 0.941 0.0103 +R4A CAN HAN SINGLE n 1.092 0.0100 0.975 0.0192 +R4A CAN HAN1 SINGLE n 1.092 0.0100 0.975 0.0192 +R4A CAM HAM SINGLE n 1.085 0.0150 0.944 0.0200 +R4A CCK HCK SINGLE n 1.092 0.0100 0.977 0.0200 +R4A CCK HCK1 SINGLE n 1.092 0.0100 0.977 0.0200 +R4A CCJ HCJ SINGLE n 1.092 0.0100 0.977 0.0200 +R4A CCJ HCJ1 SINGLE n 1.092 0.0100 0.977 0.0200 +R4A CCI HCI SINGLE n 1.085 0.0150 0.947 0.0200 +R4A CCG HCG SINGLE n 1.092 0.0100 0.988 0.0200 +R4A CCH HCH SINGLE n 1.085 0.0150 0.948 0.0129 +R4A CCF HCF SINGLE n 1.092 0.0100 0.987 0.0177 +R4A CCE HCE SINGLE n 1.092 0.0100 0.984 0.0100 +R4A CCE HCE1 SINGLE n 1.092 0.0100 0.984 0.0100 +R4A CCD HCD SINGLE n 1.092 0.0100 0.982 0.0118 +R4A CCD HCD1 SINGLE n 1.092 0.0100 0.982 0.0118 +R4A CCC HCC SINGLE n 1.092 0.0100 0.955 0.0164 +R4A CCC HCC1 SINGLE n 1.092 0.0100 0.955 0.0164 +R4A CCB HCB SINGLE n 1.092 0.0100 0.957 0.0111 +R4A CCB HCB1 SINGLE n 1.092 0.0100 0.957 0.0111 +R4A CBK HBK SINGLE n 1.092 0.0100 0.957 0.0111 +R4A CBK HBK1 SINGLE n 1.092 0.0100 0.957 0.0111 +R4A CBJ HBJ SINGLE n 1.092 0.0100 0.955 0.0164 +R4A CBJ HBJ1 SINGLE n 1.092 0.0100 0.955 0.0164 +R4A CBI HBI SINGLE n 1.092 0.0100 0.982 0.0118 +R4A CBI HBI1 SINGLE n 1.092 0.0100 0.982 0.0118 +R4A CBG HBG SINGLE n 1.092 0.0100 0.987 0.0177 +R4A CBH HBH SINGLE n 1.092 0.0100 0.984 0.0100 +R4A CBH HBH1 SINGLE n 1.092 0.0100 0.984 0.0100 +R4A CBF HBF SINGLE n 1.092 0.0100 0.987 0.0177 +R4A CBE HBE SINGLE n 1.092 0.0100 0.984 0.0100 +R4A CBE HBE1 SINGLE n 1.092 0.0100 0.984 0.0100 +R4A CBD HBD SINGLE n 1.092 0.0100 0.982 0.0118 +R4A CBD HBD1 SINGLE n 1.092 0.0100 0.982 0.0118 +R4A CBC HBC SINGLE n 1.092 0.0100 0.955 0.0164 +R4A CBC HBC1 SINGLE n 1.092 0.0100 0.955 0.0164 +R4A CBB HBB SINGLE n 1.092 0.0100 0.957 0.0111 +R4A CBB HBB1 SINGLE n 1.092 0.0100 0.957 0.0111 loop_ _chem_comp_angle.comp_id @@ -407,253 +527,253 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -R4A HM13 CM1 HM12 109.470 3.000 -R4A HM13 CM1 HM11 109.470 3.000 -R4A HM12 CM1 HM11 109.470 3.000 -R4A HM13 CM1 NNG 109.470 3.000 -R4A HM12 CM1 NNG 109.470 3.000 -R4A HM11 CM1 NNG 109.470 3.000 -R4A CM1 NNG CM2 120.000 3.000 -R4A CM1 NNG CNE 120.000 3.000 -R4A CM2 NNG CNE 120.000 3.000 -R4A NNG CM2 HM21 109.470 3.000 -R4A NNG CM2 HM22 109.470 3.000 -R4A NNG CM2 HM23 109.470 3.000 -R4A HM21 CM2 HM22 109.470 3.000 -R4A HM21 CM2 HM23 109.470 3.000 -R4A HM22 CM2 HM23 109.470 3.000 -R4A NNG CNE CND 120.000 3.000 -R4A NNG CNE CNF 120.000 3.000 -R4A CND CNE CNF 120.000 3.000 -R4A CNE CND HND 120.000 3.000 -R4A CNE CND CNC 120.000 3.000 -R4A HND CND CNC 120.000 3.000 -R4A CND CNC HNC 120.000 3.000 -R4A CND CNC CNB 120.000 3.000 -R4A HNC CNC CNB 120.000 3.000 -R4A CNC CNB HNB 120.000 3.000 -R4A CNC CNB CNA 120.000 3.000 -R4A HNB CNB CNA 120.000 3.000 -R4A CNB CNA CNF 120.000 3.000 -R4A CNB CNA OL5 120.000 3.000 -R4A CNF CNA OL5 120.000 3.000 -R4A CNA CNF HNF 120.000 3.000 -R4A CNA CNF CNE 120.000 3.000 -R4A HNF CNF CNE 120.000 3.000 -R4A CNA OL5 CL4 120.000 3.000 -R4A OL5 CL4 HL41 109.470 3.000 -R4A OL5 CL4 HL42 109.470 3.000 -R4A OL5 CL4 CL3 109.470 3.000 -R4A HL41 CL4 HL42 107.900 3.000 -R4A HL41 CL4 CL3 109.470 3.000 -R4A HL42 CL4 CL3 109.470 3.000 -R4A CL4 CL3 HL31 109.470 3.000 -R4A CL4 CL3 HL32 109.470 3.000 -R4A CL4 CL3 CL2 111.000 3.000 -R4A HL31 CL3 HL32 107.900 3.000 -R4A HL31 CL3 CL2 109.470 3.000 -R4A HL32 CL3 CL2 109.470 3.000 -R4A CL3 CL2 HL21 109.470 3.000 -R4A CL3 CL2 HL22 109.470 3.000 -R4A CL3 CL2 CL1 111.000 3.000 -R4A HL21 CL2 HL22 107.900 3.000 -R4A HL21 CL2 CL1 109.470 3.000 -R4A HL22 CL2 CL1 109.470 3.000 -R4A CL2 CL1 HL11 109.470 3.000 -R4A CL2 CL1 HL12 109.470 3.000 -R4A CL2 CL1 CAL 109.470 3.000 -R4A HL11 CL1 HL12 107.900 3.000 -R4A HL11 CL1 CAL 109.470 3.000 -R4A HL12 CL1 CAL 109.470 3.000 -R4A CL1 CAL CAM 120.000 3.000 -R4A CL1 CAL CAK 120.000 3.000 -R4A CAM CAL CAK 120.000 3.000 -R4A CAL CAM HAM 120.000 3.000 -R4A CAL CAM CAN 120.500 3.000 -R4A HAM CAM CAN 120.000 3.000 -R4A CAM CAN HAN 109.470 3.000 -R4A CAM CAN HAN1 109.470 3.000 -R4A CAM CAN NAA 109.500 3.000 -R4A HAN CAN HAN1 107.900 3.000 -R4A HAN CAN NAA 109.470 3.000 -R4A HAN1 CAN NAA 109.470 3.000 -R4A CAN NAA CAB 120.000 3.000 -R4A CAN NAA RU 120.000 3.000 -R4A CAB NAA RU 120.000 3.000 -R4A NAA CAB CAK 120.000 3.000 -R4A NAA CAB CAC 120.000 3.000 -R4A CAK CAB CAC 120.000 3.000 -R4A CAB CAK HAK 109.470 3.000 -R4A CAB CAK CAL 109.500 3.000 -R4A CAB CAK CAJ 109.500 3.000 -R4A CAL CAK CAJ 109.500 3.000 -R4A HAK CAK CAL 108.810 3.000 -R4A HAK CAK CAJ 109.500 3.000 -R4A NAA RU NBA 90.000 3.000 -R4A NAA RU NCA 90.000 3.000 -R4A NAA RU NAD 90.000 3.000 -R4A NAA RU NCL 90.000 3.000 -R4A NAA RU NBL 180.000 3.000 -R4A NBA RU NCA 90.000 3.000 -R4A NBA RU NAD 90.000 3.000 -R4A NCA RU NAD 180.000 3.000 -R4A NCL RU NBL 90.000 3.000 -R4A NBA RU NCL 180.000 3.000 -R4A NCA RU NCL 90.000 3.000 -R4A NAD RU NCL 90.000 3.000 -R4A NBA RU NBL 90.000 3.000 -R4A NCA RU NBL 90.000 3.000 -R4A NAD RU NBL 90.000 3.000 -R4A RU NBA CBB 109.500 3.000 -R4A RU NBA CBF 109.500 3.000 -R4A CBB NBA CBF 109.470 3.000 -R4A NBA CBB HBB 109.470 3.000 -R4A NBA CBB HBB1 109.470 3.000 -R4A NBA CBB CBC 109.470 3.000 -R4A HBB CBB HBB1 107.900 3.000 -R4A HBB CBB CBC 109.470 3.000 -R4A HBB1 CBB CBC 109.470 3.000 -R4A CBB CBC HBC 109.470 3.000 -R4A CBB CBC HBC1 109.470 3.000 -R4A CBB CBC CBD 111.000 3.000 -R4A HBC CBC HBC1 107.900 3.000 -R4A HBC CBC CBD 109.470 3.000 -R4A HBC1 CBC CBD 109.470 3.000 -R4A CBC CBD HBD 109.470 3.000 -R4A CBC CBD HBD1 109.470 3.000 -R4A CBC CBD CBE 111.000 3.000 -R4A HBD CBD HBD1 107.900 3.000 -R4A HBD CBD CBE 109.470 3.000 -R4A HBD1 CBD CBE 109.470 3.000 -R4A CBD CBE HBE1 109.470 3.000 -R4A CBD CBE HBE 109.470 3.000 -R4A CBD CBE CBF 111.000 3.000 -R4A HBE1 CBE HBE 107.900 3.000 -R4A HBE1 CBE CBF 109.470 3.000 -R4A HBE CBE CBF 109.470 3.000 -R4A NBA CBF HBF 109.500 3.000 -R4A NBA CBF CBG 109.500 3.000 -R4A NBA CBF CBE 109.500 3.000 -R4A HBF CBF CBG 108.340 3.000 -R4A HBF CBF CBE 108.340 3.000 -R4A CBG CBF CBE 111.000 3.000 -R4A CBF CBG HBG 108.340 3.000 -R4A CBF CBG CBH 111.000 3.000 -R4A CBF CBG NBL 109.500 3.000 -R4A HBG CBG CBH 108.340 3.000 -R4A HBG CBG NBL 109.500 3.000 -R4A CBH CBG NBL 109.500 3.000 -R4A CBG CBH HBH 109.470 3.000 -R4A CBG CBH HBH1 109.470 3.000 -R4A CBG CBH CBI 111.000 3.000 -R4A HBH CBH HBH1 107.900 3.000 -R4A HBH CBH CBI 109.470 3.000 -R4A HBH1 CBH CBI 109.470 3.000 -R4A CBH CBI HBI 109.470 3.000 -R4A CBH CBI HBI1 109.470 3.000 -R4A CBH CBI CBJ 111.000 3.000 -R4A HBI CBI HBI1 107.900 3.000 -R4A HBI CBI CBJ 109.470 3.000 -R4A HBI1 CBI CBJ 109.470 3.000 -R4A CBI CBJ HBJ 109.470 3.000 -R4A CBI CBJ HBJ1 109.470 3.000 -R4A CBI CBJ CBK 111.000 3.000 -R4A HBJ CBJ HBJ1 107.900 3.000 -R4A HBJ CBJ CBK 109.470 3.000 -R4A HBJ1 CBJ CBK 109.470 3.000 -R4A CBJ CBK HBK1 109.470 3.000 -R4A CBJ CBK HBK 109.470 3.000 -R4A CBJ CBK NBL 109.470 3.000 -R4A HBK1 CBK HBK 107.900 3.000 -R4A HBK1 CBK NBL 109.470 3.000 -R4A HBK CBK NBL 109.470 3.000 -R4A CBG NBL RU 109.500 3.000 -R4A CBG NBL CBK 109.470 3.000 -R4A RU NBL CBK 109.500 3.000 -R4A RU NCA CCB 109.500 3.000 -R4A RU NCA CCF 109.500 3.000 -R4A CCB NCA CCF 109.470 3.000 -R4A NCA CCB HCB 109.470 3.000 -R4A NCA CCB HCB1 109.470 3.000 -R4A NCA CCB CCC 109.470 3.000 -R4A HCB CCB HCB1 107.900 3.000 -R4A HCB CCB CCC 109.470 3.000 -R4A HCB1 CCB CCC 109.470 3.000 -R4A CCB CCC HCC 109.470 3.000 -R4A CCB CCC HCC1 109.470 3.000 -R4A CCB CCC CCD 111.000 3.000 -R4A HCC CCC HCC1 107.900 3.000 -R4A HCC CCC CCD 109.470 3.000 -R4A HCC1 CCC CCD 109.470 3.000 -R4A CCC CCD HCD 109.470 3.000 -R4A CCC CCD HCD1 109.470 3.000 -R4A CCC CCD CCE 111.000 3.000 -R4A HCD CCD HCD1 107.900 3.000 -R4A HCD CCD CCE 109.470 3.000 -R4A HCD1 CCD CCE 109.470 3.000 -R4A CCD CCE HCE1 109.470 3.000 -R4A CCD CCE HCE 109.470 3.000 -R4A CCD CCE CCF 111.000 3.000 -R4A HCE1 CCE HCE 107.900 3.000 -R4A HCE1 CCE CCF 109.470 3.000 -R4A HCE CCE CCF 109.470 3.000 -R4A NCA CCF HCF 109.500 3.000 -R4A NCA CCF CCG 109.500 3.000 -R4A NCA CCF CCE 109.500 3.000 -R4A HCF CCF CCG 108.340 3.000 -R4A HCF CCF CCE 108.340 3.000 -R4A CCG CCF CCE 111.000 3.000 -R4A CCF CCG HCG 108.340 3.000 -R4A CCF CCG CCH 109.470 3.000 -R4A CCF CCG NCL 109.500 3.000 -R4A HCG CCG CCH 108.810 3.000 -R4A HCG CCG NCL 109.500 3.000 -R4A CCH CCG NCL 109.500 3.000 -R4A CCG CCH HCH 120.000 3.000 -R4A CCG CCH CCI 120.000 3.000 -R4A HCH CCH CCI 120.000 3.000 -R4A CCH CCI HCI 120.000 3.000 -R4A CCH CCI CCJ 120.000 3.000 -R4A HCI CCI CCJ 120.000 3.000 -R4A CCI CCJ HCJ 109.470 3.000 -R4A CCI CCJ HCJ1 109.470 3.000 -R4A CCI CCJ CCK 109.470 3.000 -R4A HCJ CCJ HCJ1 107.900 3.000 -R4A HCJ CCJ CCK 109.470 3.000 -R4A HCJ1 CCJ CCK 109.470 3.000 -R4A CCJ CCK HCK1 109.470 3.000 -R4A CCJ CCK HCK 109.470 3.000 -R4A CCJ CCK NCL 109.470 3.000 -R4A HCK1 CCK HCK 107.900 3.000 -R4A HCK1 CCK NCL 109.470 3.000 -R4A HCK CCK NCL 109.470 3.000 -R4A CCG NCL RU 109.500 3.000 -R4A CCG NCL CCK 109.470 3.000 -R4A RU NCL CCK 109.500 3.000 -R4A RU NAD CAC 120.000 3.000 -R4A RU NAD CAE 120.000 3.000 -R4A CAC NAD CAE 120.000 3.000 -R4A NAD CAC CAB 120.000 3.000 -R4A NAD CAC CAH 120.000 3.000 -R4A CAB CAC CAH 120.000 3.000 -R4A NAD CAE HAE 120.000 3.000 -R4A NAD CAE CAF 120.000 3.000 -R4A HAE CAE CAF 120.000 3.000 -R4A CAE CAF HAF 120.000 3.000 -R4A CAE CAF CAG 120.000 3.000 -R4A HAF CAF CAG 120.000 3.000 -R4A CAF CAG HAG 120.000 3.000 -R4A CAF CAG CAH 120.000 3.000 -R4A HAG CAG CAH 120.000 3.000 -R4A CAG CAH CAI 120.000 3.000 -R4A CAG CAH CAC 120.000 3.000 -R4A CAI CAH CAC 120.000 3.000 -R4A CAH CAI HAI 120.000 3.000 -R4A CAH CAI CAJ 120.000 3.000 -R4A HAI CAI CAJ 120.000 3.000 -R4A CAI CAJ HAJ 120.000 3.000 -R4A CAI CAJ CAK 120.000 3.000 -R4A HAJ CAJ CAK 120.000 3.000 +R4A RU NAD CAC 120.4610 5.0 +R4A RU NAD CAE 120.4610 5.0 +R4A RU NAA CAB 120.0290 5.0 +R4A RU NAA CAN 120.0290 5.0 +R4A RU NCL CCK 109.47 5.0 +R4A RU NCL CCG 109.47 5.0 +R4A RU NCA CCF 109.47 5.0 +R4A RU NCA CCB 109.47 5.0 +R4A RU NBL CBK 109.47 5.0 +R4A RU NBL CBG 109.47 5.0 +R4A RU NBA CBF 109.47 5.0 +R4A RU NBA CBB 109.47 5.0 +R4A NNG CM2 HM23 109.603 1.50 +R4A NNG CM2 HM22 109.603 1.50 +R4A NNG CM2 HM21 109.603 1.50 +R4A HM23 CM2 HM22 109.349 2.63 +R4A HM23 CM2 HM21 109.349 2.63 +R4A HM22 CM2 HM21 109.349 2.63 +R4A CM2 NNG CM1 117.772 3.00 +R4A CM2 NNG CNE 121.114 1.50 +R4A CM1 NNG CNE 121.114 1.50 +R4A NNG CM1 HM13 109.603 1.50 +R4A NNG CM1 HM12 109.603 1.50 +R4A NNG CM1 HM11 109.603 1.50 +R4A HM13 CM1 HM12 109.349 2.63 +R4A HM13 CM1 HM11 109.349 2.63 +R4A HM12 CM1 HM11 109.349 2.63 +R4A NNG CNE CNF 120.863 1.50 +R4A NNG CNE CND 121.345 1.50 +R4A CNF CNE CND 117.792 1.50 +R4A CNE CNF CNA 120.025 1.50 +R4A CNE CNF HNF 119.499 1.50 +R4A CNA CNF HNF 120.476 1.50 +R4A CNF CNA CNB 120.701 1.50 +R4A CNF CNA OL5 118.898 3.00 +R4A CNB CNA OL5 120.402 3.00 +R4A CNA CNB CNC 119.561 1.50 +R4A CNA CNB HNB 120.159 1.50 +R4A CNC CNB HNB 120.280 1.50 +R4A CNB CNC CND 121.431 1.50 +R4A CNB CNC HNC 119.241 1.50 +R4A CND CNC HNC 119.328 1.50 +R4A CNE CND CNC 120.490 1.50 +R4A CNE CND HND 119.529 1.50 +R4A CNC CND HND 119.981 1.50 +R4A CNA OL5 CL4 118.039 1.50 +R4A OL5 CL4 CL3 108.096 3.00 +R4A OL5 CL4 HL41 109.949 1.50 +R4A OL5 CL4 HL42 109.949 1.50 +R4A CL3 CL4 HL41 110.112 1.50 +R4A CL3 CL4 HL42 110.112 1.50 +R4A HL41 CL4 HL42 108.429 1.50 +R4A CL4 CL3 CL2 113.053 2.60 +R4A CL4 CL3 HL31 108.920 1.50 +R4A CL4 CL3 HL32 108.920 1.50 +R4A CL2 CL3 HL31 109.178 1.50 +R4A CL2 CL3 HL32 109.178 1.50 +R4A HL31 CL3 HL32 107.780 1.50 +R4A CL3 CL2 CL1 114.825 3.00 +R4A CL3 CL2 HL21 108.809 1.50 +R4A CL3 CL2 HL22 108.809 1.50 +R4A CL1 CL2 HL21 108.784 1.50 +R4A CL1 CL2 HL22 108.784 1.50 +R4A HL21 CL2 HL22 107.600 1.65 +R4A CL2 CL1 CAL 114.694 1.50 +R4A CL2 CL1 HL11 108.003 1.50 +R4A CL2 CL1 HL12 108.003 1.50 +R4A CAL CL1 HL11 108.644 1.50 +R4A CAL CL1 HL12 108.644 1.50 +R4A HL11 CL1 HL12 108.061 1.50 +R4A CL1 CAL CAK 117.022 2.95 +R4A CL1 CAL CAM 121.854 1.50 +R4A CAK CAL CAM 121.124 3.00 +R4A CAL CAK CAJ 109.143 3.00 +R4A CAL CAK CAB 111.218 3.00 +R4A CAL CAK HAK 107.560 3.00 +R4A CAJ CAK CAB 111.218 3.00 +R4A CAJ CAK HAK 109.846 3.00 +R4A CAB CAK HAK 108.125 2.86 +R4A CAK CAJ CAI 121.406 1.50 +R4A CAK CAJ HAJ 119.031 1.50 +R4A CAI CAJ HAJ 119.563 2.54 +R4A CAK CAB CAC 119.444 3.00 +R4A CAK CAB NAA 123.177 3.00 +R4A CAC CAB NAA 117.380 3.00 +R4A CAB CAC CAH 120.401 3.00 +R4A CAB CAC NAD 118.620 3.00 +R4A CAH CAC NAD 120.979 2.97 +R4A CAC CAH CAI 118.276 3.00 +R4A CAC CAH CAG 119.643 3.00 +R4A CAI CAH CAG 122.081 2.91 +R4A CAJ CAI CAH 121.217 3.00 +R4A CAJ CAI HAI 118.772 1.50 +R4A CAH CAI HAI 120.011 2.06 +R4A CAH CAG CAF 119.231 1.50 +R4A CAH CAG HAG 119.816 3.00 +R4A CAF CAG HAG 120.953 1.50 +R4A CAG CAF CAE 119.904 3.00 +R4A CAG CAF HAF 120.248 1.50 +R4A CAE CAF HAF 119.848 1.50 +R4A CAF CAE NAD 121.165 3.00 +R4A CAF CAE HAE 119.334 1.50 +R4A NAD CAE HAE 119.501 2.72 +R4A CAC NAD CAE 119.078 3.00 +R4A CAB NAA CAN 119.942 3.00 +R4A NAA CAN CAM 113.561 3.00 +R4A NAA CAN HAN 108.660 1.50 +R4A NAA CAN HAN1 108.660 1.50 +R4A CAM CAN HAN 109.080 1.50 +R4A CAM CAN HAN1 109.080 1.50 +R4A HAN CAN HAN1 107.808 3.00 +R4A CAL CAM CAN 121.908 3.00 +R4A CAL CAM HAM 118.234 1.50 +R4A CAN CAM HAM 119.858 1.80 +R4A CCK NCL CCG 111.133 2.52 +R4A NCL CCK CCJ 109.396 1.50 +R4A NCL CCK HCK 108.644 3.00 +R4A NCL CCK HCK1 108.644 3.00 +R4A CCJ CCK HCK 109.822 1.50 +R4A CCJ CCK HCK1 109.822 1.50 +R4A HCK CCK HCK1 108.110 1.50 +R4A CCK CCJ CCI 110.905 3.00 +R4A CCK CCJ HCJ 109.796 1.50 +R4A CCK CCJ HCJ1 109.796 1.50 +R4A CCI CCJ HCJ 109.138 2.11 +R4A CCI CCJ HCJ1 109.138 2.11 +R4A HCJ CCJ HCJ1 107.785 1.50 +R4A CCJ CCI CCH 122.775 3.00 +R4A CCJ CCI HCI 118.914 1.50 +R4A CCH CCI HCI 118.311 3.00 +R4A NCL CCG CCH 113.561 3.00 +R4A NCL CCG CCF 109.378 3.00 +R4A NCL CCG HCG 108.335 2.43 +R4A CCH CCG CCF 111.831 3.00 +R4A CCH CCG HCG 108.545 2.95 +R4A CCF CCG HCG 108.654 1.87 +R4A CCI CCH CCG 122.933 2.58 +R4A CCI CCH HCH 118.761 3.00 +R4A CCG CCH HCH 118.306 2.82 +R4A CCG CCF CCE 112.583 3.00 +R4A CCG CCF NCA 109.378 3.00 +R4A CCG CCF HCF 109.196 1.50 +R4A CCE CCF NCA 111.943 3.00 +R4A CCE CCF HCF 108.939 1.69 +R4A NCA CCF HCF 108.335 2.43 +R4A CCF CCE CCD 111.291 3.00 +R4A CCF CCE HCE 109.153 1.50 +R4A CCF CCE HCE1 109.153 1.50 +R4A CCD CCE HCE 109.626 1.50 +R4A CCD CCE HCE1 109.626 1.50 +R4A HCE CCE HCE1 108.240 1.50 +R4A CCE CCD CCC 111.225 1.74 +R4A CCE CCD HCD 109.323 1.50 +R4A CCE CCD HCD1 109.323 1.50 +R4A CCC CCD HCD 109.593 1.50 +R4A CCC CCD HCD1 109.593 1.50 +R4A HCD CCD HCD1 108.037 1.50 +R4A CCD CCC CCB 110.773 2.04 +R4A CCD CCC HCC 109.441 1.50 +R4A CCD CCC HCC1 109.441 1.50 +R4A CCB CCC HCC 108.527 1.50 +R4A CCB CCC HCC1 108.527 1.50 +R4A HCC CCC HCC1 107.996 1.76 +R4A CCC CCB NCA 111.177 1.81 +R4A CCC CCB HCB 109.642 1.50 +R4A CCC CCB HCB1 109.642 1.50 +R4A NCA CCB HCB 108.644 3.00 +R4A NCA CCB HCB1 108.644 3.00 +R4A HCB CCB HCB1 108.110 1.50 +R4A CCF NCA CCB 111.133 2.52 +R4A CBK NBL CBG 111.133 2.52 +R4A NBL CBK CBJ 111.177 1.81 +R4A NBL CBK HBK 108.644 3.00 +R4A NBL CBK HBK1 108.644 3.00 +R4A CBJ CBK HBK 109.642 1.50 +R4A CBJ CBK HBK1 109.642 1.50 +R4A HBK CBK HBK1 108.110 1.50 +R4A CBK CBJ CBI 110.773 2.04 +R4A CBK CBJ HBJ 108.527 1.50 +R4A CBK CBJ HBJ1 108.527 1.50 +R4A CBI CBJ HBJ 109.441 1.50 +R4A CBI CBJ HBJ1 109.441 1.50 +R4A HBJ CBJ HBJ1 107.996 1.76 +R4A CBJ CBI CBH 111.225 1.74 +R4A CBJ CBI HBI 109.593 1.50 +R4A CBJ CBI HBI1 109.593 1.50 +R4A CBH CBI HBI 109.323 1.50 +R4A CBH CBI HBI1 109.323 1.50 +R4A HBI CBI HBI1 108.037 1.50 +R4A NBL CBG CBH 111.943 3.00 +R4A NBL CBG CBF 109.378 3.00 +R4A NBL CBG HBG 108.335 2.43 +R4A CBH CBG CBF 112.583 3.00 +R4A CBH CBG HBG 108.939 1.69 +R4A CBF CBG HBG 109.106 1.60 +R4A CBI CBH CBG 111.291 3.00 +R4A CBI CBH HBH 109.626 1.50 +R4A CBI CBH HBH1 109.626 1.50 +R4A CBG CBH HBH 109.153 1.50 +R4A CBG CBH HBH1 109.153 1.50 +R4A HBH CBH HBH1 108.240 1.50 +R4A CBG CBF CBE 112.583 3.00 +R4A CBG CBF NBA 109.378 3.00 +R4A CBG CBF HBF 109.106 1.60 +R4A CBE CBF NBA 111.943 3.00 +R4A CBE CBF HBF 108.939 1.69 +R4A NBA CBF HBF 108.335 2.43 +R4A CBF CBE CBD 111.291 3.00 +R4A CBF CBE HBE 109.153 1.50 +R4A CBF CBE HBE1 109.153 1.50 +R4A CBD CBE HBE 109.626 1.50 +R4A CBD CBE HBE1 109.626 1.50 +R4A HBE CBE HBE1 108.240 1.50 +R4A CBE CBD CBC 111.225 1.74 +R4A CBE CBD HBD 109.323 1.50 +R4A CBE CBD HBD1 109.323 1.50 +R4A CBC CBD HBD 109.593 1.50 +R4A CBC CBD HBD1 109.593 1.50 +R4A HBD CBD HBD1 108.037 1.50 +R4A CBD CBC CBB 110.773 2.04 +R4A CBD CBC HBC 109.441 1.50 +R4A CBD CBC HBC1 109.441 1.50 +R4A CBB CBC HBC 108.527 1.50 +R4A CBB CBC HBC1 108.527 1.50 +R4A HBC CBC HBC1 107.996 1.76 +R4A CBC CBB NBA 111.177 1.81 +R4A CBC CBB HBB 109.642 1.50 +R4A CBC CBB HBB1 109.642 1.50 +R4A NBA CBB HBB 108.644 3.00 +R4A NBA CBB HBB1 108.644 3.00 +R4A HBB CBB HBB1 108.110 1.50 +R4A CBF NBA CBB 111.133 2.52 +R4A NAD RU NAA 90.0 2.69 +R4A NAD RU NCL 90.0 2.69 +R4A NAD RU NCA 90.0 2.69 +R4A NAD RU NBL 180.0 3.12 +R4A NAD RU NBA 90.0 2.69 +R4A NAA RU NCL 180.0 3.12 +R4A NAA RU NCA 90.0 2.69 +R4A NAA RU NBL 90.0 2.69 +R4A NAA RU NBA 90.0 2.69 +R4A NCL RU NCA 90.0 2.69 +R4A NCL RU NBL 90.0 2.69 +R4A NCL RU NBA 90.0 2.69 +R4A NCA RU NBL 90.0 2.69 +R4A NCA RU NBA 180.0 3.12 +R4A NBL RU NBA 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -665,69 +785,63 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -R4A var_1 HM11 CM1 NNG CNE 179.995 20.000 1 -R4A var_2 CM1 NNG CM2 HM23 -30.045 20.000 1 -R4A var_3 CM1 NNG CNE CND -179.972 20.000 1 -R4A CONST_1 NNG CNE CNF CNA 180.000 0.000 0 -R4A CONST_2 NNG CNE CND CNC 180.000 0.000 0 -R4A CONST_3 CNE CND CNC CNB 0.000 0.000 0 -R4A CONST_4 CND CNC CNB CNA 0.000 0.000 0 -R4A CONST_5 CNC CNB CNA OL5 180.000 0.000 0 -R4A CONST_6 CNB CNA CNF CNE 0.000 0.000 0 -R4A var_4 CNB CNA OL5 CL4 0.029 20.000 1 -R4A var_5 CNA OL5 CL4 CL3 -179.958 20.000 1 -R4A var_6 OL5 CL4 CL3 CL2 179.987 20.000 3 -R4A var_7 CL4 CL3 CL2 CL1 179.963 20.000 3 -R4A var_8 CL3 CL2 CL1 CAL 179.987 20.000 3 -R4A var_9 CL2 CL1 CAL CAM 95.055 20.000 3 -R4A var_10 CL1 CAL CAK CAB 150.000 20.000 3 -R4A var_11 CL1 CAL CAM CAN 180.000 20.000 1 -R4A var_12 CAL CAM CAN NAA 60.000 20.000 1 -R4A var_13 CAM CAN NAA RU 150.000 20.000 1 -R4A CONST_7 CAN NAA CAB CAK 0.000 0.000 0 -R4A CONST_8 NAA CAB CAC NAD 0.000 0.000 0 -R4A var_14 NAA CAB CAK CAL 30.000 20.000 1 -R4A CONST_9 CAB CAK CAJ CAI 0.000 0.000 0 -R4A CONST_10 CAB NAA RU NAD 0.000 0.000 0 -R4A var_15 CCG NCL RU NCA 0.000 20.000 1 -R4A var_16 CBG NBL RU NBA 0.000 20.000 1 -R4A var_17 CBF NBA RU NBL 0.000 20.000 1 -R4A var_18 RU NBA CBB CBC 180.000 20.000 1 -R4A var_19 NBA CBB CBC CBD -60.000 20.000 3 -R4A var_20 CBB CBC CBD CBE 60.000 20.000 3 -R4A var_21 CBC CBD CBE CBF -60.000 20.000 3 -R4A var_22 RU NBA CBF CBG 30.000 20.000 1 -R4A var_23 NBA CBF CBE CBD 60.000 20.000 3 -R4A var_24 NBA CBF CBG NBL 0.000 20.000 3 -R4A var_25 CBF CBG CBH CBI 150.000 20.000 3 -R4A var_26 CBG CBH CBI CBJ 60.000 20.000 3 -R4A var_27 CBH CBI CBJ CBK -60.000 20.000 3 -R4A var_28 CBI CBJ CBK NBL 60.000 20.000 3 -R4A var_29 CBF CBG NBL RU -30.000 20.000 1 -R4A var_30 CBG NBL CBK CBJ -60.000 20.000 1 -R4A var_31 CCF NCA RU NCL 0.000 20.000 1 -R4A var_32 RU NCA CCB CCC 180.000 20.000 1 -R4A var_33 NCA CCB CCC CCD -60.000 20.000 3 -R4A var_34 CCB CCC CCD CCE 60.000 20.000 3 -R4A var_35 CCC CCD CCE CCF -60.000 20.000 3 -R4A var_36 RU NCA CCF CCG 30.000 20.000 1 -R4A var_37 NCA CCF CCE CCD 60.000 20.000 3 -R4A var_38 NCA CCF CCG NCL 0.000 20.000 3 -R4A var_39 CCF CCG CCH CCI 180.000 20.000 1 -R4A var_40 CCG CCH CCI CCJ 0.000 20.000 1 -R4A var_41 CCH CCI CCJ CCK 30.000 20.000 1 -R4A var_42 CCI CCJ CCK NCL 0.000 20.000 3 -R4A var_43 CCF CCG NCL RU -30.000 20.000 1 -R4A var_44 CCG NCL CCK CCJ -60.000 20.000 1 -R4A CONST_11 CAC NAD RU NAA 0.000 0.000 0 -R4A CONST_12 RU NAD CAC CAB 0.000 0.000 0 -R4A CONST_13 NAD CAC CAH CAG 0.000 0.000 0 -R4A CONST_14 RU NAD CAE CAF 180.000 0.000 0 -R4A CONST_15 NAD CAE CAF CAG 0.000 0.000 0 -R4A CONST_16 CAE CAF CAG CAH 0.000 0.000 0 -R4A CONST_17 CAF CAG CAH CAI 180.000 0.000 0 -R4A CONST_18 CAG CAH CAI CAJ 180.000 0.000 0 -R4A CONST_19 CAH CAI CAJ CAK 0.000 0.000 0 +R4A sp2_sp3_1 CM1 NNG CM2 HM23 0.000 20.0 6 +R4A sp3_sp3_1 CL2 CL3 CL4 OL5 180.000 10.0 3 +R4A sp3_sp3_2 CL1 CL2 CL3 CL4 180.000 10.0 3 +R4A sp3_sp3_3 CAL CL1 CL2 CL3 180.000 10.0 3 +R4A sp2_sp3_2 CAK CAL CL1 CL2 -90.000 20.0 6 +R4A sp2_sp3_3 CL1 CAL CAK CAJ -60.000 20.0 6 +R4A sp2_sp2_1 CL1 CAL CAM CAN 180.000 5.0 1 +R4A sp2_sp3_4 CAI CAJ CAK CAL 120.000 20.0 6 +R4A sp2_sp3_5 CAC CAB CAK CAL 120.000 20.0 6 +R4A sp2_sp2_2 CAH CAI CAJ CAK 0.000 5.0 1 +R4A sp2_sp2_3 CAK CAB CAC CAH 0.000 5.0 1 +R4A sp2_sp2_4 CAK CAB NAA CAN 0.000 5.0 1 +R4A sp2_sp2_5 CAB CAC CAH CAI 0.000 5.0 1 +R4A sp2_sp2_6 CAB CAC NAD CAE 180.000 5.0 1 +R4A sp2_sp2_7 CAC CAH CAI CAJ 0.000 5.0 1 +R4A sp2_sp2_8 CAF CAG CAH CAC 0.000 5.0 1 +R4A sp2_sp3_6 CM2 NNG CM1 HM13 0.000 20.0 6 +R4A sp2_sp2_9 CNF CNE NNG CM2 180.000 5.0 2 +R4A sp2_sp2_10 CAE CAF CAG CAH 0.000 5.0 1 +R4A sp2_sp2_11 NAD CAE CAF CAG 0.000 5.0 1 +R4A sp2_sp2_12 CAF CAE NAD CAC 0.000 5.0 1 +R4A sp2_sp3_7 CAB NAA CAN CAM 0.000 20.0 6 +R4A sp2_sp3_8 CAL CAM CAN NAA 0.000 20.0 6 +R4A sp2_sp3_9 CCG NCL CCK CCJ 0.000 20.0 6 +R4A sp2_sp3_10 CCK NCL CCG CCH 0.000 20.0 6 +R4A sp3_sp3_4 CCI CCJ CCK NCL -60.000 10.0 3 +R4A sp2_sp3_11 CCH CCI CCJ CCK 0.000 20.0 6 +R4A sp2_sp2_13 CCG CCH CCI CCJ 0.000 5.0 1 +R4A sp2_sp3_12 CCI CCH CCG NCL 0.000 20.0 6 +R4A sp3_sp3_5 CCE CCF CCG NCL 180.000 10.0 3 +R4A sp3_sp3_6 CCD CCE CCF CCG 180.000 10.0 3 +R4A sp2_sp3_13 CCB NCA CCF CCG 120.000 20.0 6 +R4A sp3_sp3_7 CCC CCD CCE CCF -60.000 10.0 3 +R4A sp3_sp3_8 CCB CCC CCD CCE 60.000 10.0 3 +R4A sp3_sp3_9 NCA CCB CCC CCD -60.000 10.0 3 +R4A sp2_sp3_14 CCF NCA CCB CCC 0.000 20.0 6 +R4A const_0 NNG CNE CNF CNA 180.000 0.0 1 +R4A const_1 CNC CND CNE NNG 180.000 0.0 1 +R4A sp2_sp3_15 CBG NBL CBK CBJ 0.000 20.0 6 +R4A sp2_sp3_16 CBK NBL CBG CBH 0.000 20.0 6 +R4A sp3_sp3_10 CBI CBJ CBK NBL -60.000 10.0 3 +R4A sp3_sp3_11 CBH CBI CBJ CBK 60.000 10.0 3 +R4A sp3_sp3_12 CBG CBH CBI CBJ -60.000 10.0 3 +R4A sp3_sp3_13 NBL CBG CBH CBI 60.000 10.0 3 +R4A sp3_sp3_14 CBE CBF CBG NBL 180.000 10.0 3 +R4A sp3_sp3_15 CBD CBE CBF CBG 180.000 10.0 3 +R4A sp2_sp3_17 CBB NBA CBF CBG 120.000 20.0 6 +R4A sp3_sp3_16 CBC CBD CBE CBF -60.000 10.0 3 +R4A sp3_sp3_17 CBB CBC CBD CBE 60.000 10.0 3 +R4A sp3_sp3_18 NBA CBB CBC CBD -60.000 10.0 3 +R4A const_2 OL5 CNA CNF CNE 180.000 0.0 1 +R4A sp2_sp3_18 CBF NBA CBB CBC 0.000 20.0 6 +R4A const_3 OL5 CNA CNB CNC 180.000 0.0 1 +R4A sp2_sp2_14 CNF CNA OL5 CL4 180.000 5.0 2 +R4A const_4 CNA CNB CNC CND 0.000 0.0 1 +R4A const_5 CNB CNC CND CNE 0.000 0.0 1 +R4A sp2_sp3_19 CL3 CL4 OL5 CNA 180.000 20.0 3 loop_ _chem_comp_chir.comp_id @@ -737,77 +851,151 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -R4A chir_01 CAK CAL CAJ CAB negativ . . . . . -R4A chir_02 NCL RU CCK CCG positiv . . . . . -R4A chir_03 CCG NCL CCH CCF negativ . . . . . -R4A chir_04 CCF CCG CCE NCA negativ . . . . . -R4A chir_05 NCA RU CCF CCB positiv . . . . . -R4A chir_06 NBL RU CBK CBG positiv . . . . . -R4A chir_07 CBG NBL CBH CBF negativ . . . . . -R4A chir_08 CBF CBG CBE NBA negativ . . . . . -R4A chir_09 NBA RU CBF CBB positiv . . . . . -R4A chir_10 RU NAA NBL NCA cross4 NBA NAD NCL . . +R4A chir_1 CAK CAB CAL CAJ negative +R4A chir_2 CCG NCL CCF CCH positive +R4A chir_3 CCF NCA CCG CCE negative +R4A chir_4 CBG NBL CBF CBH positive +R4A chir_5 CBF NBA CBG CBE negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -R4A plan-1 NNG 0.020 -R4A plan-1 CM2 0.020 -R4A plan-1 CM1 0.020 -R4A plan-1 CNE 0.020 -R4A plan-2 CNE 0.020 -R4A plan-2 NNG 0.020 -R4A plan-2 CNF 0.020 -R4A plan-2 CND 0.020 -R4A plan-2 CNA 0.020 -R4A plan-2 CNB 0.020 -R4A plan-2 CNC 0.020 -R4A plan-2 HNF 0.020 -R4A plan-2 OL5 0.020 -R4A plan-2 HNB 0.020 -R4A plan-2 HNC 0.020 -R4A plan-2 HND 0.020 -R4A plan-3 CAL 0.020 -R4A plan-3 CL1 0.020 -R4A plan-3 CAK 0.020 -R4A plan-3 CAM 0.020 -R4A plan-3 HAM 0.020 -R4A plan-4 CAJ 0.020 -R4A plan-4 CAK 0.020 -R4A plan-4 CAI 0.020 -R4A plan-4 HAJ 0.020 -R4A plan-4 CAB 0.020 -R4A plan-4 CAC 0.020 -R4A plan-4 NAA 0.020 -R4A plan-4 CAH 0.020 -R4A plan-4 NAD 0.020 -R4A plan-4 CAG 0.020 -R4A plan-4 CAF 0.020 -R4A plan-4 CAE 0.020 -R4A plan-4 HAI 0.020 -R4A plan-4 HAG 0.020 -R4A plan-4 HAF 0.020 -R4A plan-4 HAE 0.020 -R4A plan-4 RU 0.020 -R4A plan-4 CAN 0.020 -R4A plan-5 CAM 0.020 -R4A plan-5 CAL 0.020 -R4A plan-5 CAN 0.020 -R4A plan-5 HAM 0.020 -R4A plan-6 CCI 0.020 -R4A plan-6 CCJ 0.020 -R4A plan-6 CCH 0.020 -R4A plan-6 HCI 0.020 -R4A plan-6 HCH 0.020 -R4A plan-7 CCH 0.020 -R4A plan-7 CCI 0.020 -R4A plan-7 CCG 0.020 -R4A plan-7 HCH 0.020 -R4A plan-7 HCI 0.020 +R4A plan-15 RU 0.060 +R4A plan-15 NAD 0.060 +R4A plan-15 CAC 0.060 +R4A plan-15 CAE 0.060 +R4A plan-16 RU 0.060 +R4A plan-16 NAA 0.060 +R4A plan-16 CAB 0.060 +R4A plan-16 CAN 0.060 +R4A plan-1 CNA 0.020 +R4A plan-1 CNB 0.020 +R4A plan-1 CNC 0.020 +R4A plan-1 CND 0.020 +R4A plan-1 CNE 0.020 +R4A plan-1 CNF 0.020 +R4A plan-1 HNB 0.020 +R4A plan-1 HNC 0.020 +R4A plan-1 HND 0.020 +R4A plan-1 HNF 0.020 +R4A plan-1 NNG 0.020 +R4A plan-1 OL5 0.020 +R4A plan-2 CM1 0.020 +R4A plan-2 CM2 0.020 +R4A plan-2 CNE 0.020 +R4A plan-2 NNG 0.020 +R4A plan-3 CAK 0.020 +R4A plan-3 CAL 0.020 +R4A plan-3 CAM 0.020 +R4A plan-3 CL1 0.020 +R4A plan-4 CAI 0.020 +R4A plan-4 CAJ 0.020 +R4A plan-4 CAK 0.020 +R4A plan-4 HAJ 0.020 +R4A plan-5 CAB 0.020 +R4A plan-5 CAC 0.020 +R4A plan-5 CAK 0.020 +R4A plan-5 NAA 0.020 +R4A plan-6 CAB 0.020 +R4A plan-6 CAC 0.020 +R4A plan-6 CAH 0.020 +R4A plan-6 NAD 0.020 +R4A plan-7 CAC 0.020 +R4A plan-7 CAG 0.020 +R4A plan-7 CAH 0.020 +R4A plan-7 CAI 0.020 +R4A plan-8 CAH 0.020 +R4A plan-8 CAI 0.020 +R4A plan-8 CAJ 0.020 +R4A plan-8 HAI 0.020 +R4A plan-9 CAF 0.020 +R4A plan-9 CAG 0.020 +R4A plan-9 CAH 0.020 +R4A plan-9 HAG 0.020 +R4A plan-10 CAE 0.020 +R4A plan-10 CAF 0.020 +R4A plan-10 CAG 0.020 +R4A plan-10 HAF 0.020 +R4A plan-11 CAE 0.020 +R4A plan-11 CAF 0.020 +R4A plan-11 HAE 0.020 +R4A plan-11 NAD 0.020 +R4A plan-12 CAL 0.020 +R4A plan-12 CAM 0.020 +R4A plan-12 CAN 0.020 +R4A plan-12 HAM 0.020 +R4A plan-13 CCH 0.020 +R4A plan-13 CCI 0.020 +R4A plan-13 CCJ 0.020 +R4A plan-13 HCI 0.020 +R4A plan-14 CCG 0.020 +R4A plan-14 CCH 0.020 +R4A plan-14 CCI 0.020 +R4A plan-14 HCH 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +R4A ring-1 CAL NO +R4A ring-1 CAK NO +R4A ring-1 CAB NO +R4A ring-1 NAA NO +R4A ring-1 CAN NO +R4A ring-1 CAM NO +R4A ring-2 CAK NO +R4A ring-2 CAJ NO +R4A ring-2 CAB NO +R4A ring-2 CAC NO +R4A ring-2 CAH NO +R4A ring-2 CAI NO +R4A ring-3 CAC NO +R4A ring-3 CAH NO +R4A ring-3 CAG NO +R4A ring-3 CAF NO +R4A ring-3 CAE NO +R4A ring-3 NAD NO +R4A ring-4 NCL NO +R4A ring-4 CCK NO +R4A ring-4 CCJ NO +R4A ring-4 CCI NO +R4A ring-4 CCG NO +R4A ring-4 CCH NO +R4A ring-5 CCF NO +R4A ring-5 CCE NO +R4A ring-5 CCD NO +R4A ring-5 CCC NO +R4A ring-5 CCB NO +R4A ring-5 NCA NO +R4A ring-6 CNE YES +R4A ring-6 CNF YES +R4A ring-6 CNA YES +R4A ring-6 CNB YES +R4A ring-6 CNC YES +R4A ring-6 CND YES +R4A ring-7 NBL NO +R4A ring-7 CBK NO +R4A ring-7 CBJ NO +R4A ring-7 CBI NO +R4A ring-7 CBG NO +R4A ring-7 CBH NO +R4A ring-8 CBF NO +R4A ring-8 CBE NO +R4A ring-8 CBD NO +R4A ring-8 CBC NO +R4A ring-8 CBB NO +R4A ring-8 NBA NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R4A acedrg 311 'dictionary generator' +R4A 'acedrg_database' 12 'data source' +R4A rdkit 2019.09.1 'Chemoinformatics tool' +R4A servalcat 0.4.93 'optimization tool' +R4A metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/R5A.cif b/r/R5A.cif index 2e43af0cc..a74d26a2d 100644 --- a/r/R5A.cif +++ b/r/R5A.cif @@ -7,133 +7,134 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -R5A R5A 'RUTHENIUM WIRE, 5 CARBON LINKER ' NON-POLYMER 115 54 . +R5A R5A "RUTHENIUM WIRE, 5 CARBON LINKER" NON-POLYMER 114 53 . data_comp_R5A loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -R5A CM1 C CH3 0.000 0.050 0.040 -0.035 -R5A HM13 H H 0.000 -0.476 -0.117 -0.976 -R5A HM12 H H 0.000 -0.416 0.860 0.511 -R5A HM11 H H 0.000 1.093 0.282 -0.235 -R5A NNG N N 0.000 -0.020 -1.178 0.769 -R5A CM2 C CH3 0.000 1.214 -1.815 1.245 -R5A HM21 H H 0.000 1.483 -1.407 2.220 -R5A HM22 H H 0.000 1.059 -2.891 1.332 -R5A HM23 H H 0.000 2.021 -1.622 0.536 -R5A CNE C CR6 0.000 -1.267 -1.665 1.139 -R5A CND C CR16 0.000 -1.353 -2.808 1.895 -R5A HND H H 0.000 -0.454 -3.312 2.219 -R5A CNC C CR16 0.000 -2.578 -3.305 2.235 -R5A HNC H H 0.000 -2.590 -4.216 2.815 -R5A CNB C CR16 0.000 -3.784 -2.766 1.915 -R5A HNB H H 0.000 -4.711 -3.218 2.237 -R5A CNA C CR6 0.000 -3.764 -1.631 1.169 -R5A CNF C CR16 0.000 -2.511 -1.114 0.803 -R5A HNF H H 0.000 -2.505 -0.212 0.209 -R5A OL5 O O2 0.000 -4.903 -1.002 0.785 -R5A CL4 C CH2 0.000 -6.004 -1.745 1.301 -R5A HL51 H H 0.000 -5.960 -1.781 2.390 -R5A HL52 H H 0.000 -5.995 -2.761 0.905 -R5A CL3 C CH2 0.000 -7.285 -1.039 0.865 -R5A HL41 H H 0.000 -7.369 -1.000 -0.221 -R5A HL42 H H 0.000 -7.342 -0.029 1.270 -R5A CL2 C CH2 0.000 -8.423 -1.883 1.436 -R5A HL31 H H 0.000 -8.337 -1.932 2.521 -R5A HL32 H H 0.000 -8.377 -2.891 1.023 -R5A CL1 C CH2 0.000 -9.741 -1.241 1.061 -R5A HL21 H H 0.000 -9.847 -1.229 -0.024 -R5A HL22 H H 0.000 -9.772 -0.220 1.439 -R5A CL0 C CH2 0.000 -10.882 -2.049 1.676 -R5A HL11 H H 0.000 -10.811 -2.031 2.764 -R5A HL12 H H 0.000 -10.843 -3.081 1.328 -R5A CAG C CR6 0.000 -12.178 -1.422 1.247 -R5A CAH C CR66 0.000 -12.905 -1.823 0.146 -R5A CAI C CR16 0.000 -12.474 -2.873 -0.747 -R5A HAJ H H 0.000 -11.554 -3.395 -0.534 -R5A CAJ C CR16 0.000 -13.181 -3.220 -1.834 -R5A HAI H H 0.000 -12.821 -4.018 -2.468 -R5A CAF C CR16 0.000 -12.751 -0.392 2.017 -R5A HAM H H 0.000 -12.274 -0.126 2.953 -R5A CAE C CR16 0.000 -13.863 0.282 1.653 -R5A HAN H H 0.000 -14.182 1.117 2.264 -R5A NAD N NR6 0.000 -14.612 -0.041 0.538 -R5A CAC C CR66 0.000 -14.086 -1.037 -0.287 -R5A RU RU RU 0.000 -16.439 0.583 -0.145 -R5A NAA N NR6 0.000 -16.060 -0.813 -1.562 -R5A CAB C CR66 0.000 -14.833 -1.439 -1.310 -R5A CAN C CR16 0.000 -16.687 -1.297 -2.684 -R5A HAE H H 0.000 -17.606 -0.809 -2.970 -R5A CAM C CR16 0.000 -16.282 -2.309 -3.463 -R5A HAF H H 0.000 -16.918 -2.612 -4.285 -R5A CA0 C CR16 0.000 -15.096 -2.983 -3.271 -R5A HAG H H 0.000 -14.750 -3.769 -3.922 -R5A CAK C CR66 0.000 -14.398 -2.554 -2.168 -R5A NBA N NT 0.000 -17.421 -0.752 1.149 -R5A CBB C CH2 0.000 -16.609 -1.895 1.492 -R5A HCK H H 0.000 -15.868 -1.590 2.232 -R5A HBB1 H H 0.000 -16.101 -2.247 0.594 -R5A CBC C CH2 0.000 -17.461 -3.004 2.059 -R5A HCJ H H 0.000 -17.063 -3.198 3.061 -R5A HBC1 H H 0.000 -17.275 -3.874 1.420 -R5A CBD C CH2 0.000 -18.910 -2.757 2.144 -R5A HCI H H 0.000 -19.031 -2.410 3.173 -R5A HBD0 H H 0.000 -19.327 -3.762 2.049 -R5A CBE C CH2 0.000 -19.529 -1.954 1.342 -R5A HBE0 H H 0.000 -20.060 -1.241 1.929 -R5A HCH H H 0.000 -20.221 -2.526 0.767 -R5A CBF C CH1 0.000 -18.602 -1.258 0.444 -R5A HBF H H 0.000 -18.204 -2.059 -0.202 -R5A CBG C CH1 0.000 -19.197 -0.312 -0.494 -R5A HBG H H 0.000 -18.971 -0.795 -1.471 -R5A CBH C CH2 0.000 -20.682 -0.086 -0.605 -R5A HCE H H 0.000 -21.019 0.646 0.116 -R5A HBH1 H H 0.000 -21.227 -1.009 -0.461 -R5A CBI C CH2 0.000 -20.931 0.443 -2.032 -R5A HCD H H 0.000 -21.988 0.674 -2.162 -R5A HBI1 H H 0.000 -20.633 -0.308 -2.762 -R5A CBJ C CH2 0.000 -20.124 1.678 -2.231 -R5A HCC H H 0.000 -20.511 2.455 -1.568 -R5A HBJ1 H H 0.000 -20.232 1.999 -3.269 -R5A CBK C CH2 0.000 -18.659 1.433 -1.925 -R5A HBK1 H H 0.000 -18.134 2.374 -2.042 -R5A HCB H H 0.000 -18.284 0.718 -2.647 -R5A NBL N NT 0.000 -18.452 0.932 -0.606 -R5A NCA N NT 0.000 -15.520 2.168 -1.145 -R5A CCB C CH2 0.000 -15.474 2.019 -2.562 -R5A HBK H H 0.000 -16.486 1.961 -2.949 -R5A HCB1 H H 0.000 -14.941 1.108 -2.809 -R5A CCC C CH2 0.000 -14.761 3.210 -3.181 -R5A HBJ H H 0.000 -14.920 3.153 -4.261 -R5A HCC1 H H 0.000 -13.696 3.094 -2.965 -R5A CCD C CH2 0.000 -15.235 4.541 -2.672 -R5A HBI H H 0.000 -16.266 4.694 -2.991 -R5A HCD1 H H 0.000 -14.605 5.325 -3.093 -R5A CCE C CH2 0.000 -15.160 4.589 -1.143 -R5A HCE1 H H 0.000 -15.555 5.515 -0.750 -R5A HBH H H 0.000 -14.150 4.448 -0.785 -R5A CCF C CH1 0.000 -16.012 3.452 -0.690 -R5A HCF H H 0.000 -16.947 3.587 -1.276 -R5A CCG C CH1 0.000 -16.484 3.450 0.698 -R5A HCG H H 0.000 -17.571 3.417 0.470 -R5A NCL N NT 0.000 -16.398 2.130 1.342 -R5A CCH C C1 0.000 -16.520 4.688 1.592 -R5A HBE H H 0.000 -15.872 5.552 1.488 -R5A CCI C C1 0.000 -17.626 4.525 2.674 -R5A HBD H H 0.000 -18.342 5.303 2.939 -R5A CCJ C CH2 0.000 -17.585 3.143 3.318 -R5A HBC H H 0.000 -18.484 3.030 3.926 -R5A HCJ1 H H 0.000 -16.703 3.099 3.961 -R5A CCK C CH2 0.000 -17.521 2.007 2.275 -R5A HCK1 H H 0.000 -18.458 2.022 1.721 -R5A HBB H H 0.000 -17.438 1.068 2.822 +R5A RU RU RU RU 6.00 9.365 12.737 23.474 +R5A CM2 CM2 C CH3 0 3.792 -0.820 25.851 +R5A NNG NNG N NH0 0 3.439 -0.436 24.472 +R5A CM1 CM1 C CH3 0 2.372 -1.232 23.846 +R5A CNE CNE C CR6 0 4.075 0.622 23.802 +R5A CNF CNF C CR16 0 5.093 1.385 24.421 +R5A CNA CNA C CR6 0 5.732 2.437 23.763 +R5A CNB CNB C CR16 0 5.373 2.763 22.469 +R5A CNC CNC C CR16 0 4.388 2.041 21.839 +R5A CND CND C CR16 0 3.744 0.994 22.472 +R5A OL5 OL5 O O 0 6.733 3.271 24.231 +R5A CL4 CL4 C CH2 0 7.286 3.194 25.569 +R5A CL3 CL3 C CH2 0 7.376 4.600 26.102 +R5A CL2 CL2 C CH2 0 6.054 5.290 26.469 +R5A CL1 CL1 C CH2 0 6.006 6.821 26.466 +R5A CL0 CL0 C CH2 0 6.028 7.527 25.088 +R5A CAK CAK C CR66 0 11.098 9.276 25.120 +R5A CAJ CAJ C CR16 0 10.486 8.055 25.523 +R5A CAB CAB C CR66 0 10.283 10.323 24.659 +R5A CAC CAC C CR66 0 8.871 10.156 24.588 +R5A CAH CAH C CR66 0 8.279 8.944 24.977 +R5A CAI CAI C CR16 0 9.160 7.898 25.453 +R5A CAG CAG C CR6 0 6.801 8.837 24.878 +R5A CA0 CA0 C CR16 0 12.490 9.473 25.176 +R5A CAF CAF C CR16 0 6.086 9.989 24.514 +R5A CAE CAE C CR16 0 6.774 11.146 24.119 +R5A NAD NAD N NRD6 -1 8.103 11.213 24.117 +R5A NAA NAA N NRD6 -1 10.851 11.521 24.249 +R5A CAN CAN C CR16 0 12.177 11.671 24.284 +R5A CAM CAM C CR16 0 13.024 10.656 24.754 +R5A NCL NCL N NRD6 -1 9.397 11.863 21.573 +R5A CCK CCK C CH2 0 10.252 10.753 21.097 +R5A CCJ CCJ C CH2 0 9.406 9.664 20.468 +R5A CCI CCI C CR16 0 8.226 10.177 19.741 +R5A CCG CCG C CH1 0 8.511 12.518 20.541 +R5A CCH CCH C CR16 0 7.812 11.436 19.763 +R5A CCF CCF C CH1 0 7.737 13.738 21.120 +R5A CCE CCE C CH2 0 6.291 13.931 20.675 +R5A CCD CCD C CH2 0 5.618 15.180 21.285 +R5A CCC CCC C CH2 0 5.713 15.194 22.806 +R5A CCB CCB C CH2 0 7.119 14.960 23.293 +R5A NCA NCA N NRD6 -1 7.777 13.791 22.627 +R5A NBL NBL N NRD6 -1 9.285 13.800 25.292 +R5A CBK CBK C CH2 0 8.751 13.183 26.548 +R5A CBJ CBJ C CH2 0 8.464 14.205 27.617 +R5A CBI CBI C CH2 0 9.619 15.180 27.819 +R5A CBG CBG C CH1 0 10.470 14.716 25.447 +R5A CBH CBH C CH2 0 10.115 15.778 26.483 +R5A CBF CBF C CH1 0 11.067 15.202 24.074 +R5A CBE CBE C CH2 0 10.736 16.569 23.485 +R5A CBD CBD C CH2 0 11.451 16.850 22.134 +R5A CBC CBC C CH2 0 11.285 15.721 21.120 +R5A CBB CBB C CH2 0 11.532 14.366 21.727 +R5A NBA NBA N NRD6 -1 10.754 14.207 22.990 +R5A HM23 HM23 H H 0 3.260 -1.576 26.158 +R5A HM22 HM22 H H 0 3.632 -0.071 26.452 +R5A HM21 HM21 H H 0 4.731 -1.074 25.891 +R5A HM13 HM13 H H 0 2.030 -1.912 24.453 +R5A HM12 HM12 H H 0 2.718 -1.677 23.052 +R5A HM11 HM11 H H 0 1.633 -0.651 23.594 +R5A HNF HNF H H 0 5.342 1.173 25.297 +R5A HNB HNB H H 0 5.803 3.475 22.021 +R5A HNC HNC H H 0 4.147 2.264 20.957 +R5A HND HND H H 0 3.077 0.527 22.005 +R5A HL51 HL51 H H 0 8.182 2.790 25.536 +R5A HL52 HL52 H H 0 6.726 2.653 26.160 +R5A HL41 HL41 H H 0 7.833 5.139 25.424 +R5A HL42 HL42 H H 0 7.949 4.591 26.899 +R5A HL31 HL31 H H 0 5.795 4.987 27.366 +R5A HL32 HL32 H H 0 5.355 4.970 25.856 +R5A HL21 HL21 H H 0 6.763 7.152 26.997 +R5A HL22 HL22 H H 0 5.189 7.096 26.936 +R5A HL11 HL11 H H 0 5.092 7.674 24.819 +R5A HL12 HL12 H H 0 6.351 6.886 24.416 +R5A HAI HAI H H 0 11.022 7.351 25.836 +R5A HAJ HAJ H H 0 8.800 7.093 25.727 +R5A HAG HAG H H 0 13.050 8.794 25.503 +R5A HAM HAM H H 0 5.144 9.988 24.544 +R5A HAN HAN H H 0 6.275 11.897 23.852 +R5A HAE HAE H H 0 12.560 12.475 23.982 +R5A HAF HAF H H 0 13.952 10.790 24.777 +R5A HBB HBB H H 0 10.763 10.383 21.836 +R5A HCK1 HCK1 H H 0 10.887 11.100 20.438 +R5A HBC HBC H H 0 9.097 9.050 21.163 +R5A HCJ1 HCJ1 H H 0 9.952 9.148 19.843 +R5A HBD HBD H H 0 7.720 9.573 19.216 +R5A HCG HCG H H 0 9.132 12.892 19.867 +R5A HBE HBE H H 0 7.061 11.647 19.225 +R5A HCF HCF H H 0 8.230 14.548 20.839 +R5A HBH HBH H H 0 5.771 13.135 20.930 +R5A HCE1 HCE1 H H 0 6.269 14.003 19.694 +R5A HBI HBI H H 0 4.673 15.197 21.019 +R5A HCD1 HCD1 H H 0 6.046 15.986 20.923 +R5A HBJ HBJ H H 0 5.148 14.515 23.168 +R5A HCC1 HCC1 H H 0 5.413 16.038 23.136 +R5A HBK HBK H H 0 7.101 14.808 24.237 +R5A HCB1 HCB1 H H 0 7.646 15.741 23.129 +R5A HCB HCB H H 0 9.388 12.547 26.874 +R5A HBK1 HBK1 H H 0 7.945 12.713 26.341 +R5A HCC HCC H H 0 8.288 13.746 28.436 +R5A HBJ1 HBJ1 H H 0 7.678 14.688 27.373 +R5A HCD HCD H H 0 10.364 14.716 28.261 +R5A HBI1 HBI1 H H 0 9.329 15.909 28.408 +R5A HBG HBG H H 0 11.163 14.142 25.858 +R5A HCE HCE H H 0 10.910 16.334 26.653 +R5A HBH1 HBH1 H H 0 9.412 16.361 26.116 +R5A HBF HBF H H 0 12.051 15.170 24.178 +R5A HCH HCH H H 0 10.997 17.266 24.128 +R5A HBE1 HBE1 H H 0 9.763 16.631 23.354 +R5A HCI HCI H H 0 12.408 16.990 22.305 +R5A HBD1 HBD1 H H 0 11.093 17.680 21.752 +R5A HCJ HCJ H H 0 11.898 15.848 20.398 +R5A HBC1 HBC1 H H 0 10.399 15.739 20.764 +R5A HCK HCK H H 0 12.465 14.263 21.915 +R5A HBB1 HBB1 H H 0 11.285 13.687 21.101 loop_ _chem_comp_tree.comp_id @@ -141,267 +142,387 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -R5A CM1 n/a NNG START -R5A HM13 CM1 . . -R5A HM12 CM1 . . -R5A HM11 CM1 . . -R5A NNG CM1 CNE . -R5A CM2 NNG HM23 . -R5A HM21 CM2 . . -R5A HM22 CM2 . . -R5A HM23 CM2 . . -R5A CNE NNG CND . -R5A CND CNE CNC . -R5A HND CND . . -R5A CNC CND CNB . -R5A HNC CNC . . -R5A CNB CNC CNA . -R5A HNB CNB . . -R5A CNA CNB OL5 . -R5A CNF CNA HNF . -R5A HNF CNF . . -R5A OL5 CNA CL4 . -R5A CL4 OL5 CL3 . -R5A HL51 CL4 . . -R5A HL52 CL4 . . -R5A CL3 CL4 CL2 . -R5A HL41 CL3 . . -R5A HL42 CL3 . . -R5A CL2 CL3 CL1 . -R5A HL31 CL2 . . -R5A HL32 CL2 . . -R5A CL1 CL2 CL0 . -R5A HL21 CL1 . . -R5A HL22 CL1 . . -R5A CL0 CL1 CAG . -R5A HL11 CL0 . . -R5A HL12 CL0 . . -R5A CAG CL0 CAF . -R5A CAH CAG CAI . -R5A CAI CAH CAJ . -R5A HAJ CAI . . -R5A CAJ CAI HAI . -R5A HAI CAJ . . -R5A CAF CAG CAE . -R5A HAM CAF . . -R5A CAE CAF NAD . -R5A HAN CAE . . -R5A NAD CAE RU . -R5A CAC NAD . . -R5A RU NAD NCA . -R5A NAA RU CAN . -R5A CAB NAA . . -R5A CAN NAA CAM . -R5A HAE CAN . . -R5A CAM CAN CA0 . -R5A HAF CAM . . -R5A CA0 CAM CAK . -R5A HAG CA0 . . -R5A CAK CA0 . . -R5A NBA RU CBF . -R5A CBB NBA CBC . -R5A HCK CBB . . -R5A HBB1 CBB . . -R5A CBC CBB CBD . -R5A HCJ CBC . . -R5A HBC1 CBC . . -R5A CBD CBC CBE . -R5A HCI CBD . . -R5A HBD0 CBD . . -R5A CBE CBD HCH . -R5A HBE0 CBE . . -R5A HCH CBE . . -R5A CBF NBA CBG . -R5A HBF CBF . . -R5A CBG CBF NBL . -R5A HBG CBG . . -R5A CBH CBG CBI . -R5A HCE CBH . . -R5A HBH1 CBH . . -R5A CBI CBH CBJ . -R5A HCD CBI . . -R5A HBI1 CBI . . -R5A CBJ CBI CBK . -R5A HCC CBJ . . -R5A HBJ1 CBJ . . -R5A CBK CBJ HCB . -R5A HBK1 CBK . . -R5A HCB CBK . . -R5A NBL CBG . . -R5A NCA RU CCF . -R5A CCB NCA CCC . -R5A HBK CCB . . -R5A HCB1 CCB . . -R5A CCC CCB CCD . -R5A HBJ CCC . . -R5A HCC1 CCC . . -R5A CCD CCC CCE . -R5A HBI CCD . . -R5A HCD1 CCD . . -R5A CCE CCD HBH . -R5A HCE1 CCE . . -R5A HBH CCE . . -R5A CCF NCA CCG . -R5A HCF CCF . . -R5A CCG CCF CCH . -R5A HCG CCG . . -R5A NCL CCG . . -R5A CCH CCG CCI . -R5A HBE CCH . . -R5A CCI CCH CCJ . -R5A HBD CCI . . -R5A CCJ CCI CCK . -R5A HBC CCJ . . -R5A HCJ1 CCJ . . -R5A CCK CCJ HBB . -R5A HCK1 CCK . . -R5A HBB CCK . END -R5A CNE CNF . ADD -R5A CAK CAJ . ADD -R5A CAK CAB . ADD -R5A CAB CAC . ADD -R5A CAC CAH . ADD -R5A RU NCL . ADD -R5A RU NBL . ADD -R5A NCL CCK . ADD -R5A CCF CCE . ADD -R5A NBL CBK . ADD -R5A CBF CBE . ADD +R5A CM1 n/a NNG START +R5A HM13 CM1 . . +R5A HM12 CM1 . . +R5A HM11 CM1 . . +R5A NNG CM1 CNE . +R5A CM2 NNG HM23 . +R5A HM21 CM2 . . +R5A HM22 CM2 . . +R5A HM23 CM2 . . +R5A CNE NNG CND . +R5A CND CNE CNC . +R5A HND CND . . +R5A CNC CND CNB . +R5A HNC CNC . . +R5A CNB CNC CNA . +R5A HNB CNB . . +R5A CNA CNB OL5 . +R5A CNF CNA HNF . +R5A HNF CNF . . +R5A OL5 CNA CL4 . +R5A CL4 OL5 CL3 . +R5A HL51 CL4 . . +R5A HL52 CL4 . . +R5A CL3 CL4 CL2 . +R5A HL41 CL3 . . +R5A HL42 CL3 . . +R5A CL2 CL3 CL1 . +R5A HL31 CL2 . . +R5A HL32 CL2 . . +R5A CL1 CL2 CL0 . +R5A HL21 CL1 . . +R5A HL22 CL1 . . +R5A CL0 CL1 CAG . +R5A HL11 CL0 . . +R5A HL12 CL0 . . +R5A CAG CL0 CAF . +R5A CAH CAG CAI . +R5A CAI CAH CAJ . +R5A HAJ CAI . . +R5A CAJ CAI HAI . +R5A HAI CAJ . . +R5A CAF CAG CAE . +R5A HAM CAF . . +R5A CAE CAF NAD . +R5A HAN CAE . . +R5A NAD CAE RU . +R5A CAC NAD . . +R5A RU NAD NCA . +R5A NAA RU CAN . +R5A CAB NAA . . +R5A CAN NAA CAM . +R5A HAE CAN . . +R5A CAM CAN CA0 . +R5A HAF CAM . . +R5A CA0 CAM CAK . +R5A HAG CA0 . . +R5A CAK CA0 . . +R5A NBA RU CBF . +R5A CBB NBA CBC . +R5A HCK CBB . . +R5A HBB1 CBB . . +R5A CBC CBB CBD . +R5A HCJ CBC . . +R5A HBC1 CBC . . +R5A CBD CBC CBE . +R5A HCI CBD . . +R5A HBD0 CBD . . +R5A CBE CBD HCH . +R5A HBE0 CBE . . +R5A HCH CBE . . +R5A CBF NBA CBG . +R5A HBF CBF . . +R5A CBG CBF NBL . +R5A HBG CBG . . +R5A CBH CBG CBI . +R5A HCE CBH . . +R5A HBH1 CBH . . +R5A CBI CBH CBJ . +R5A HCD CBI . . +R5A HBI1 CBI . . +R5A CBJ CBI CBK . +R5A HCC CBJ . . +R5A HBJ1 CBJ . . +R5A CBK CBJ HCB . +R5A HBK1 CBK . . +R5A HCB CBK . . +R5A NBL CBG . . +R5A NCA RU CCF . +R5A CCB NCA CCC . +R5A HBK CCB . . +R5A HCB1 CCB . . +R5A CCC CCB CCD . +R5A HBJ CCC . . +R5A HCC1 CCC . . +R5A CCD CCC CCE . +R5A HBI CCD . . +R5A HCD1 CCD . . +R5A CCE CCD HBH . +R5A HCE1 CCE . . +R5A HBH CCE . . +R5A CCF NCA CCG . +R5A HCF CCF . . +R5A CCG CCF CCH . +R5A HCG CCG . . +R5A NCL CCG . . +R5A CCH CCG CCI . +R5A HBE CCH . . +R5A CCI CCH CCJ . +R5A HBD CCI . . +R5A CCJ CCI CCK . +R5A HBC CCJ . . +R5A HCJ1 CCJ . . +R5A CCK CCJ HBB . +R5A HCK1 CCK . . +R5A HBB CCK . END +R5A CNE CNF . ADD +R5A CAK CAJ . ADD +R5A CAK CAB . ADD +R5A CAB CAC . ADD +R5A CAC CAH . ADD +R5A RU NCL . ADD +R5A RU NBL . ADD +R5A NCL CCK . ADD +R5A CCF CCE . ADD +R5A NBL CBK . ADD +R5A CBF CBE . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R5A CM2 C(NC[6a]C)(H)3 +R5A NNG N(C[6a]C[6a]2)(CH3)2 +R5A CM1 C(NC[6a]C)(H)3 +R5A CNE C[6a](C[6a]C[6a]H)2(NCC){1|C<3>,1|H<1>,1|O<2>} +R5A CNF C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +R5A CNA C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|H<1>,1|N<3>} +R5A CNB C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +R5A CNC C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|N<3>,1|O<2>} +R5A CND C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +R5A OL5 O(C[6a]C[6a]2)(CCHH) +R5A CL4 C(OC[6a])(CCHH)(H)2 +R5A CL3 C(CCHH)(CHHO)(H)2 +R5A CL2 C(CCHH)2(H)2 +R5A CL1 C(CC[6]HH)(CCHH)(H)2 +R5A CL0 C(C[6]C[6,6a]C[6])(CCHH)(H)2 +R5A CAK C[6,6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(C[6]C[6]H){1|N<2>,2|C<3>,2|H<1>} +R5A CAJ C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +R5A CAB C[6,6a](C[6,6a]C[6,6a]N[6])(C[6,6a]C[6a]C[6])(N[6]C[6]){3|H<1>,4|C<3>} +R5A CAC C[6,6a](C[6,6a]C[6,6a]N[6])(C[6,6a]C[6a]C[6])(N[6]C[6]){1|C<4>,2|H<1>,4|C<3>} +R5A CAH C[6,6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(C[6]C[6]C){1|N<2>,2|C<3>,2|H<1>} +R5A CAI C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6,6a]H)(H){1|C<4>,1|N<2>,3|C<3>} +R5A CAG C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCHH){1|N<2>,2|C<3>,2|H<1>} +R5A CA0 C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(H){1|N<2>,2|C<3>,2|H<1>} +R5A CAF C[6](C[6]C[6,6a]C)(C[6]N[6]H)(H){2|C<3>} +R5A CAE C[6](N[6]C[6,6a])(C[6]C[6]H)(H){1|C<4>,2|C<3>} +R5A NAD N[6](C[6,6a]C[6,6a]2)(C[6]C[6]H){1|H<1>,1|N<2>,3|C<3>} +R5A NAA N[6](C[6,6a]C[6,6a]2)(C[6]C[6]H){1|H<1>,1|N<2>,3|C<3>} +R5A CAN C[6](N[6]C[6,6a])(C[6]C[6]H)(H){1|H<1>,2|C<3>} +R5A CAM C[6](C[6]C[6,6a]H)(C[6]N[6]H)(H){2|C<3>} +R5A NCL N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>} +R5A CCK C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +R5A CCJ C[6](C[6]N[6]HH)(C[6]C[6]H)(H)2{1|C<4>,1|H<1>} +R5A CCI C[6](C[6]C[6]HH)(C[6]C[6]H)(H){1|C<4>,1|N<2>,3|H<1>} +R5A CCG C[6](C[6]C[6]N[6]H)(C[6]C[6]H)(N[6]C[6])(H){3|C<4>,5|H<1>} +R5A CCH C[6](C[6]C[6]N[6]H)(C[6]C[6]H)(H){1|N<2>,2|C<4>,3|H<1>} +R5A CCF C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){1|C<3>,2|C<4>,5|H<1>} +R5A CCE C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,3|H<1>} +R5A CCD C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +R5A CCC C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +R5A CCB C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +R5A NCA N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,5|H<1>} +R5A NBL N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} +R5A CBK C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +R5A CBJ C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +R5A CBI C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +R5A CBG C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} +R5A CBH C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} +R5A CBF C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} +R5A CBE C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} +R5A CBD C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +R5A CBC C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +R5A CBB C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +R5A NBA N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} +R5A HM23 H(CHHN) +R5A HM22 H(CHHN) +R5A HM21 H(CHHN) +R5A HM13 H(CHHN) +R5A HM12 H(CHHN) +R5A HM11 H(CHHN) +R5A HNF H(C[6a]C[6a]2) +R5A HNB H(C[6a]C[6a]2) +R5A HNC H(C[6a]C[6a]2) +R5A HND H(C[6a]C[6a]2) +R5A HL51 H(CCHO) +R5A HL52 H(CCHO) +R5A HL41 H(CCCH) +R5A HL42 H(CCCH) +R5A HL31 H(CCCH) +R5A HL32 H(CCCH) +R5A HL21 H(CCCH) +R5A HL22 H(CCCH) +R5A HL11 H(CC[6]CH) +R5A HL12 H(CC[6]CH) +R5A HAI H(C[6a]C[6,6a]C[6a]) +R5A HAJ H(C[6a]C[6,6a]C[6a]) +R5A HAG H(C[6]C[6,6a]C[6]) +R5A HAM H(C[6]C[6]2) +R5A HAN H(C[6]C[6]N[6]) +R5A HAE H(C[6]C[6]N[6]) +R5A HAF H(C[6]C[6]2) +R5A HBB H(C[6]C[6]N[6]H) +R5A HCK1 H(C[6]C[6]N[6]H) +R5A HBC H(C[6]C[6]2H) +R5A HCJ1 H(C[6]C[6]2H) +R5A HBD H(C[6]C[6]2) +R5A HCG H(C[6]C[6]2N[6]) +R5A HBE H(C[6]C[6]2) +R5A HCF H(C[6]C[6]2N[6]) +R5A HBH H(C[6]C[6]2H) +R5A HCE1 H(C[6]C[6]2H) +R5A HBI H(C[6]C[6]2H) +R5A HCD1 H(C[6]C[6]2H) +R5A HBJ H(C[6]C[6]2H) +R5A HCC1 H(C[6]C[6]2H) +R5A HBK H(C[6]C[6]N[6]H) +R5A HCB1 H(C[6]C[6]N[6]H) +R5A HCB H(C[6]C[6]N[6]H) +R5A HBK1 H(C[6]C[6]N[6]H) +R5A HCC H(C[6]C[6]2H) +R5A HBJ1 H(C[6]C[6]2H) +R5A HCD H(C[6]C[6]2H) +R5A HBI1 H(C[6]C[6]2H) +R5A HBG H(C[6]C[6]2N[6]) +R5A HCE H(C[6]C[6]2H) +R5A HBH1 H(C[6]C[6]2H) +R5A HBF H(C[6]C[6]2N[6]) +R5A HCH H(C[6]C[6]2H) +R5A HBE1 H(C[6]C[6]2H) +R5A HCI H(C[6]C[6]2H) +R5A HBD1 H(C[6]C[6]2H) +R5A HCJ H(C[6]C[6]2H) +R5A HBC1 H(C[6]C[6]2H) +R5A HCK H(C[6]C[6]N[6]H) +R5A HBB1 H(C[6]C[6]N[6]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R5A CM2 NNG single 1.465 0.020 1.465 0.020 -R5A HM23 CM2 single 1.089 0.010 0.989 0.005 -R5A HM22 CM2 single 1.089 0.010 0.989 0.005 -R5A HM21 CM2 single 1.089 0.010 0.989 0.005 -R5A NNG CM1 single 1.465 0.020 1.465 0.020 -R5A CNE NNG single 1.397 0.020 1.397 0.020 -R5A HM13 CM1 single 1.089 0.010 0.989 0.005 -R5A HM12 CM1 single 1.089 0.010 0.989 0.005 -R5A HM11 CM1 single 1.089 0.010 0.989 0.005 -R5A CNE CNF single 1.387 0.020 1.387 0.020 -R5A CND CNE double 1.390 0.020 1.390 0.020 -R5A CNF CNA double 1.386 0.020 1.386 0.020 -R5A HNF CNF single 1.082 0.013 0.975 0.010 -R5A CNA CNB single 1.387 0.020 1.387 0.020 -R5A OL5 CNA single 1.359 0.020 1.359 0.020 -R5A CNB CNC double 1.382 0.020 1.382 0.020 -R5A HNB CNB single 1.082 0.013 0.975 0.010 -R5A CNC CND single 1.381 0.020 1.381 0.020 -R5A HNC CNC single 1.082 0.013 0.975 0.010 -R5A HND CND single 1.082 0.013 0.975 0.010 -R5A CL4 OL5 single 1.429 0.020 1.429 0.020 -R5A CL3 CL4 single 1.530 0.020 1.530 0.020 -R5A HL51 CL4 single 1.089 0.010 0.989 0.005 -R5A HL52 CL4 single 1.089 0.010 0.989 0.005 -R5A CL2 CL3 single 1.529 0.020 1.529 0.020 -R5A HL41 CL3 single 1.089 0.010 0.989 0.005 -R5A HL42 CL3 single 1.089 0.010 0.989 0.005 -R5A CL1 CL2 single 1.530 0.020 1.530 0.020 -R5A HL31 CL2 single 1.089 0.010 0.989 0.005 -R5A HL32 CL2 single 1.089 0.010 0.989 0.005 -R5A CL0 CL1 single 1.530 0.020 1.530 0.020 -R5A HL21 CL1 single 1.089 0.010 0.989 0.005 -R5A HL22 CL1 single 1.089 0.010 0.989 0.005 -R5A CAG CL0 single 1.507 0.020 1.507 0.020 -R5A HL11 CL0 single 1.089 0.010 0.989 0.005 -R5A HL12 CL0 single 1.089 0.010 0.989 0.005 -R5A CAK CAJ single 1.458 0.020 1.458 0.020 -R5A CAK CAB single 1.467 0.020 1.467 0.020 -R5A CAK CA0 double 1.388 0.020 1.388 0.020 -R5A CAJ CAI double 1.356 0.020 1.356 0.020 -R5A HAI CAJ single 1.082 0.013 0.975 0.010 -R5A CAB CAC double 1.324 0.020 1.324 0.020 -R5A CAB NAA single 1.401 0.020 1.401 0.020 -R5A CAC CAH single 1.472 0.020 1.472 0.020 -R5A CAC NAD single 1.392 0.020 1.392 0.020 -R5A CAI CAH single 1.457 0.020 1.457 0.020 -R5A CAH CAG double 1.388 0.020 1.388 0.020 -R5A HAJ CAI single 1.082 0.013 0.975 0.010 -R5A CAF CAG single 1.412 0.020 1.412 0.020 -R5A CA0 CAM single 1.408 0.020 1.408 0.020 -R5A HAG CA0 single 1.082 0.013 0.975 0.010 -R5A CAE CAF double 1.345 0.020 1.345 0.020 -R5A HAM CAF single 1.082 0.013 0.975 0.010 -R5A NAD CAE single 1.388 0.020 1.388 0.020 -R5A HAN CAE single 1.082 0.013 0.975 0.010 -R5A RU NAD single 2.038 0.020 2.038 0.020 -R5A CAN NAA single 1.388 0.020 1.388 0.020 -R5A NAA RU single 2.030 0.020 2.030 0.020 -R5A CAM CAN double 1.349 0.020 1.349 0.020 -R5A HAE CAN single 1.082 0.013 0.975 0.010 -R5A HAF CAM single 1.082 0.013 0.975 0.010 -R5A RU NCL single 2.126 0.020 2.126 0.020 -R5A NCA RU single 2.109 0.020 2.109 0.020 -R5A RU NBL single 2.114 0.020 2.114 0.020 -R5A NBA RU single 2.121 0.020 2.121 0.020 -R5A NCL CCK single 1.460 0.020 1.460 0.020 -R5A NCL CCG single 1.491 0.020 1.491 0.020 -R5A CCK CCJ single 1.537 0.020 1.537 0.020 -R5A HBB CCK single 1.089 0.010 0.989 0.005 -R5A HCK1 CCK single 1.089 0.010 0.989 0.005 -R5A CCJ CCI single 1.531 0.020 1.531 0.020 -R5A HBC CCJ single 1.089 0.010 0.989 0.005 -R5A HCJ1 CCJ single 1.089 0.010 0.989 0.005 -R5A CCI CCH double 1.543 0.020 1.543 0.020 -R5A HBD CCI single 1.082 0.013 0.975 0.010 -R5A CCH CCG single 1.521 0.020 1.521 0.020 -R5A CCG CCF single 1.488 0.020 1.488 0.020 -R5A HCG CCG single 1.089 0.010 0.989 0.005 -R5A HBE CCH single 1.082 0.013 0.975 0.010 -R5A CCF CCE single 1.526 0.020 1.526 0.020 -R5A CCF NCA single 1.478 0.020 1.478 0.020 -R5A HCF CCF single 1.089 0.010 0.989 0.005 -R5A CCE CCD single 1.546 0.020 1.546 0.020 -R5A HBH CCE single 1.089 0.010 0.989 0.005 -R5A HCE1 CCE single 1.089 0.010 0.989 0.005 -R5A CCD CCC single 1.529 0.020 1.529 0.020 -R5A HBI CCD single 1.089 0.010 0.989 0.005 -R5A HCD1 CCD single 1.089 0.010 0.989 0.005 -R5A CCC CCB single 1.539 0.020 1.539 0.020 -R5A HBJ CCC single 1.089 0.010 0.989 0.005 -R5A HCC1 CCC single 1.089 0.010 0.989 0.005 -R5A CCB NCA single 1.450 0.020 1.450 0.020 -R5A HBK CCB single 1.089 0.010 0.989 0.005 -R5A HCB1 CCB single 1.089 0.010 0.989 0.005 -R5A NBL CBK single 1.451 0.020 1.451 0.020 -R5A NBL CBG single 1.486 0.020 1.486 0.020 -R5A CBK CBJ single 1.538 0.020 1.538 0.020 -R5A HCB CBK single 1.089 0.010 0.989 0.005 -R5A HBK1 CBK single 1.089 0.010 0.989 0.005 -R5A CBJ CBI single 1.529 0.020 1.529 0.020 -R5A HCC CBJ single 1.089 0.010 0.989 0.005 -R5A HBJ1 CBJ single 1.089 0.010 0.989 0.005 -R5A CBI CBH single 1.544 0.020 1.544 0.020 -R5A HCD CBI single 1.089 0.010 0.989 0.005 -R5A HBI1 CBI single 1.089 0.010 0.989 0.005 -R5A CBH CBG single 1.523 0.020 1.523 0.020 -R5A CBG CBF single 1.489 0.020 1.489 0.020 -R5A HBG CBG single 1.089 0.010 0.989 0.005 -R5A HCE CBH single 1.089 0.010 0.989 0.005 -R5A HBH1 CBH single 1.089 0.010 0.989 0.005 -R5A CBF CBE single 1.503 0.020 1.503 0.020 -R5A CBF NBA single 1.493 0.020 1.493 0.020 -R5A HBF CBF single 1.089 0.010 0.989 0.005 -R5A CBE CBD single 1.321 0.020 1.321 0.020 -R5A HCH CBE single 1.089 0.010 0.989 0.005 -R5A CBD CBC single 1.501 0.020 1.501 0.020 -R5A HCI CBD single 1.089 0.010 0.989 0.005 -R5A CBC CBB single 1.526 0.020 1.526 0.020 -R5A HCJ CBC single 1.089 0.010 0.989 0.005 -R5A HBC1 CBC single 1.089 0.010 0.989 0.005 -R5A CBB NBA single 1.457 0.020 1.457 0.020 -R5A HCK CBB single 1.089 0.010 0.989 0.005 -R5A HBB1 CBB single 1.089 0.010 0.989 0.005 -R5A HBE0 CBE single 1.089 0.010 0.989 0.005 -R5A HBD0 CBD single 1.089 0.010 0.989 0.005 +R5A NAD RU SINGLE n 2.07 0.06 2.07 0.06 +R5A NAA RU SINGLE n 2.07 0.06 2.07 0.06 +R5A RU NCL SINGLE n 2.07 0.06 2.07 0.06 +R5A RU NCA SINGLE n 2.07 0.06 2.07 0.06 +R5A RU NBL SINGLE n 2.07 0.06 2.07 0.06 +R5A RU NBA SINGLE n 2.07 0.06 2.07 0.06 +R5A CM2 NNG SINGLE n 1.448 0.0137 1.448 0.0137 +R5A NNG CM1 SINGLE n 1.448 0.0137 1.448 0.0137 +R5A NNG CNE SINGLE n 1.373 0.0114 1.373 0.0114 +R5A CNE CNF DOUBLE y 1.405 0.0100 1.405 0.0100 +R5A CNE CND SINGLE y 1.405 0.0126 1.405 0.0126 +R5A CNF CNA SINGLE y 1.389 0.0100 1.389 0.0100 +R5A CNA CNB DOUBLE y 1.385 0.0121 1.385 0.0121 +R5A CNA OL5 SINGLE n 1.372 0.0112 1.372 0.0112 +R5A CNB CNC SINGLE y 1.379 0.0110 1.379 0.0110 +R5A CNC CND DOUBLE y 1.384 0.0100 1.384 0.0100 +R5A OL5 CL4 SINGLE n 1.439 0.0123 1.439 0.0123 +R5A CL4 CL3 SINGLE n 1.504 0.0190 1.504 0.0190 +R5A CL3 CL2 SINGLE n 1.526 0.0107 1.526 0.0107 +R5A CL2 CL1 SINGLE n 1.525 0.0100 1.525 0.0100 +R5A CL1 CL0 SINGLE n 1.522 0.0200 1.522 0.0200 +R5A CL0 CAG SINGLE n 1.505 0.0170 1.505 0.0170 +R5A CAK CAJ SINGLE y 1.431 0.0129 1.431 0.0129 +R5A CAK CAB SINGLE y 1.404 0.0146 1.404 0.0146 +R5A CAK CA0 DOUBLE n 1.403 0.0133 1.403 0.0133 +R5A CAJ CAI DOUBLE y 1.344 0.0164 1.344 0.0164 +R5A CAB CAC DOUBLE y 1.407 0.0200 1.407 0.0200 +R5A CAB NAA SINGLE n 1.368 0.0200 1.368 0.0200 +R5A CAC CAH SINGLE y 1.398 0.0113 1.398 0.0113 +R5A CAC NAD SINGLE n 1.368 0.0200 1.368 0.0200 +R5A CAH CAI SINGLE y 1.432 0.0169 1.432 0.0169 +R5A CAH CAG DOUBLE n 1.429 0.0200 1.429 0.0200 +R5A CAG CAF SINGLE n 1.388 0.0156 1.388 0.0156 +R5A CA0 CAM SINGLE n 1.360 0.0140 1.360 0.0140 +R5A CAF CAE DOUBLE n 1.400 0.0114 1.400 0.0114 +R5A CAE NAD SINGLE n 1.320 0.0152 1.320 0.0152 +R5A NAA CAN SINGLE n 1.320 0.0152 1.320 0.0152 +R5A CAN CAM DOUBLE n 1.400 0.0114 1.400 0.0114 +R5A NCL CCK SINGLE n 1.447 0.0200 1.447 0.0200 +R5A NCL CCG SINGLE n 1.467 0.0200 1.467 0.0200 +R5A CCK CCJ SINGLE n 1.507 0.0128 1.507 0.0128 +R5A CCJ CCI SINGLE n 1.457 0.0200 1.457 0.0200 +R5A CCI CCH DOUBLE n 1.321 0.0100 1.321 0.0100 +R5A CCG CCH SINGLE n 1.495 0.0100 1.495 0.0100 +R5A CCG CCF SINGLE n 1.532 0.0131 1.532 0.0131 +R5A CCF CCE SINGLE n 1.513 0.0111 1.513 0.0111 +R5A CCF NCA SINGLE n 1.467 0.0200 1.467 0.0200 +R5A CCE CCD SINGLE n 1.524 0.0198 1.524 0.0198 +R5A CCD CCC SINGLE n 1.518 0.0119 1.518 0.0119 +R5A CCC CCB SINGLE n 1.501 0.0100 1.501 0.0100 +R5A CCB NCA SINGLE n 1.463 0.0200 1.463 0.0200 +R5A NBL CBK SINGLE n 1.463 0.0200 1.463 0.0200 +R5A NBL CBG SINGLE n 1.467 0.0200 1.467 0.0200 +R5A CBK CBJ SINGLE n 1.501 0.0100 1.501 0.0100 +R5A CBJ CBI SINGLE n 1.518 0.0119 1.518 0.0119 +R5A CBI CBH SINGLE n 1.524 0.0198 1.524 0.0198 +R5A CBG CBH SINGLE n 1.513 0.0111 1.513 0.0111 +R5A CBG CBF SINGLE n 1.536 0.0170 1.536 0.0170 +R5A CBF CBE SINGLE n 1.513 0.0111 1.513 0.0111 +R5A CBF NBA SINGLE n 1.467 0.0200 1.467 0.0200 +R5A CBE CBD SINGLE n 1.524 0.0198 1.524 0.0198 +R5A CBD CBC SINGLE n 1.518 0.0119 1.518 0.0119 +R5A CBC CBB SINGLE n 1.501 0.0100 1.501 0.0100 +R5A CBB NBA SINGLE n 1.463 0.0200 1.463 0.0200 +R5A CM2 HM23 SINGLE n 1.092 0.0100 0.973 0.0189 +R5A CM2 HM22 SINGLE n 1.092 0.0100 0.973 0.0189 +R5A CM2 HM21 SINGLE n 1.092 0.0100 0.973 0.0189 +R5A CM1 HM13 SINGLE n 1.092 0.0100 0.973 0.0189 +R5A CM1 HM12 SINGLE n 1.092 0.0100 0.973 0.0189 +R5A CM1 HM11 SINGLE n 1.092 0.0100 0.973 0.0189 +R5A CNF HNF SINGLE n 1.085 0.0150 0.941 0.0160 +R5A CNB HNB SINGLE n 1.085 0.0150 0.945 0.0200 +R5A CNC HNC SINGLE n 1.085 0.0150 0.941 0.0137 +R5A CND HND SINGLE n 1.085 0.0150 0.942 0.0189 +R5A CL4 HL51 SINGLE n 1.092 0.0100 0.983 0.0200 +R5A CL4 HL52 SINGLE n 1.092 0.0100 0.983 0.0200 +R5A CL3 HL41 SINGLE n 1.092 0.0100 0.982 0.0161 +R5A CL3 HL42 SINGLE n 1.092 0.0100 0.982 0.0161 +R5A CL2 HL31 SINGLE n 1.092 0.0100 0.982 0.0163 +R5A CL2 HL32 SINGLE n 1.092 0.0100 0.982 0.0163 +R5A CL1 HL21 SINGLE n 1.092 0.0100 0.982 0.0161 +R5A CL1 HL22 SINGLE n 1.092 0.0100 0.982 0.0161 +R5A CL0 HL11 SINGLE n 1.092 0.0100 0.984 0.0103 +R5A CL0 HL12 SINGLE n 1.092 0.0100 0.984 0.0103 +R5A CAJ HAI SINGLE n 1.085 0.0150 0.938 0.0161 +R5A CAI HAJ SINGLE n 1.085 0.0150 0.938 0.0161 +R5A CA0 HAG SINGLE n 1.085 0.0150 0.939 0.0163 +R5A CAF HAM SINGLE n 1.085 0.0150 0.942 0.0100 +R5A CAE HAN SINGLE n 1.085 0.0150 0.941 0.0103 +R5A CAN HAE SINGLE n 1.085 0.0150 0.941 0.0103 +R5A CAM HAF SINGLE n 1.085 0.0150 0.938 0.0165 +R5A CCK HBB SINGLE n 1.092 0.0100 0.977 0.0200 +R5A CCK HCK1 SINGLE n 1.092 0.0100 0.977 0.0200 +R5A CCJ HBC SINGLE n 1.092 0.0100 0.977 0.0200 +R5A CCJ HCJ1 SINGLE n 1.092 0.0100 0.977 0.0200 +R5A CCI HBD SINGLE n 1.085 0.0150 0.947 0.0200 +R5A CCG HCG SINGLE n 1.092 0.0100 0.988 0.0200 +R5A CCH HBE SINGLE n 1.085 0.0150 0.948 0.0129 +R5A CCF HCF SINGLE n 1.092 0.0100 0.987 0.0177 +R5A CCE HBH SINGLE n 1.092 0.0100 0.984 0.0100 +R5A CCE HCE1 SINGLE n 1.092 0.0100 0.984 0.0100 +R5A CCD HBI SINGLE n 1.092 0.0100 0.982 0.0118 +R5A CCD HCD1 SINGLE n 1.092 0.0100 0.982 0.0118 +R5A CCC HBJ SINGLE n 1.092 0.0100 0.955 0.0164 +R5A CCC HCC1 SINGLE n 1.092 0.0100 0.955 0.0164 +R5A CCB HBK SINGLE n 1.092 0.0100 0.957 0.0111 +R5A CCB HCB1 SINGLE n 1.092 0.0100 0.957 0.0111 +R5A CBK HCB SINGLE n 1.092 0.0100 0.957 0.0111 +R5A CBK HBK1 SINGLE n 1.092 0.0100 0.957 0.0111 +R5A CBJ HCC SINGLE n 1.092 0.0100 0.955 0.0164 +R5A CBJ HBJ1 SINGLE n 1.092 0.0100 0.955 0.0164 +R5A CBI HCD SINGLE n 1.092 0.0100 0.982 0.0118 +R5A CBI HBI1 SINGLE n 1.092 0.0100 0.982 0.0118 +R5A CBG HBG SINGLE n 1.092 0.0100 0.987 0.0177 +R5A CBH HCE SINGLE n 1.092 0.0100 0.984 0.0100 +R5A CBH HBH1 SINGLE n 1.092 0.0100 0.984 0.0100 +R5A CBF HBF SINGLE n 1.092 0.0100 0.987 0.0177 +R5A CBE HCH SINGLE n 1.092 0.0100 0.984 0.0100 +R5A CBE HBE1 SINGLE n 1.092 0.0100 0.984 0.0100 +R5A CBD HCI SINGLE n 1.092 0.0100 0.982 0.0118 +R5A CBD HBD1 SINGLE n 1.092 0.0100 0.982 0.0118 +R5A CBC HCJ SINGLE n 1.092 0.0100 0.955 0.0164 +R5A CBC HBC1 SINGLE n 1.092 0.0100 0.955 0.0164 +R5A CBB HCK SINGLE n 1.092 0.0100 0.957 0.0111 +R5A CBB HBB1 SINGLE n 1.092 0.0100 0.957 0.0111 loop_ _chem_comp_angle.comp_id @@ -410,253 +531,253 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -R5A HM13 CM1 HM12 109.480 3.000 -R5A HM13 CM1 HM11 109.438 3.000 -R5A HM12 CM1 HM11 109.522 3.000 -R5A HM13 CM1 NNG 109.425 3.000 -R5A HM12 CM1 NNG 109.509 3.000 -R5A HM11 CM1 NNG 109.453 3.000 -R5A CM1 NNG CM2 120.015 3.000 -R5A CM1 NNG CNE 119.977 3.000 -R5A CM2 NNG CNE 120.008 3.000 -R5A NNG CM2 HM21 109.504 3.000 -R5A NNG CM2 HM22 109.492 3.000 -R5A NNG CM2 HM23 109.476 3.000 -R5A HM21 CM2 HM22 109.467 3.000 -R5A HM21 CM2 HM23 109.453 3.000 -R5A HM22 CM2 HM23 109.435 3.000 -R5A NNG CNE CND 120.044 3.000 -R5A NNG CNE CNF 120.082 3.000 -R5A CND CNE CNF 119.873 3.000 -R5A CNE CND HND 119.972 3.000 -R5A CNE CND CNC 120.066 3.000 -R5A HND CND CNC 119.962 3.000 -R5A CND CNC HNC 119.998 3.000 -R5A CND CNC CNB 120.106 3.000 -R5A HNC CNC CNB 119.896 3.000 -R5A CNC CNB HNB 119.937 3.000 -R5A CNC CNB CNA 120.093 3.000 -R5A HNB CNB CNA 119.971 3.000 -R5A CNB CNA CNF 119.953 3.000 -R5A CNB CNA OL5 120.022 3.000 -R5A CNF CNA OL5 120.025 3.000 -R5A CNA CNF HNF 120.040 3.000 -R5A CNA CNF CNE 119.907 3.000 -R5A HNF CNF CNE 120.052 3.000 -R5A CNA OL5 CL4 106.790 3.000 -R5A OL5 CL4 HL51 109.495 3.000 -R5A OL5 CL4 HL52 109.497 3.000 -R5A OL5 CL4 CL3 109.495 3.000 -R5A HL51 CL4 HL52 109.465 3.000 -R5A HL51 CL4 CL3 109.436 3.000 -R5A HL52 CL4 CL3 109.440 3.000 -R5A CL4 CL3 HL41 109.436 3.000 -R5A CL4 CL3 HL42 109.504 3.000 -R5A CL4 CL3 CL2 109.500 3.000 -R5A HL41 CL3 HL42 109.402 3.000 -R5A HL41 CL3 CL2 109.470 3.000 -R5A HL42 CL3 CL2 109.515 3.000 -R5A CL3 CL2 HL31 109.470 3.000 -R5A CL3 CL2 HL32 109.553 3.000 -R5A CL3 CL2 CL1 109.500 3.000 -R5A HL31 CL2 HL32 109.414 3.000 -R5A HL31 CL2 CL1 109.436 3.000 -R5A HL32 CL2 CL1 109.455 3.000 -R5A CL2 CL1 HL21 109.436 3.000 -R5A CL2 CL1 HL22 109.504 3.000 -R5A CL2 CL1 CL0 109.492 3.000 -R5A HL21 CL1 HL22 109.402 3.000 -R5A HL21 CL1 CL0 109.518 3.000 -R5A HL22 CL1 CL0 109.474 3.000 -R5A CL1 CL0 HL11 109.499 3.000 -R5A CL1 CL0 HL12 109.476 3.000 -R5A CL1 CL0 CAG 109.446 3.000 -R5A HL11 CL0 HL12 109.483 3.000 -R5A HL11 CL0 CAG 109.489 3.000 -R5A HL12 CL0 CAG 109.433 3.000 -R5A CL0 CAG CAH 120.953 3.000 -R5A CL0 CAG CAF 119.369 3.000 -R5A CAH CAG CAF 119.679 3.000 -R5A CAG CAH CAI 122.707 3.000 -R5A CAG CAH CAC 118.027 3.000 -R5A CAI CAH CAC 119.266 3.000 -R5A CAH CAI HAJ 121.028 3.000 -R5A CAH CAI CAJ 120.032 3.000 -R5A HAJ CAI CAJ 118.940 3.000 -R5A CAI CAJ HAI 119.925 3.000 -R5A CAI CAJ CAK 120.004 3.000 -R5A HAI CAJ CAK 120.070 3.000 -R5A CAG CAF HAM 119.109 3.000 -R5A CAG CAF CAE 121.773 3.000 -R5A HAM CAF CAE 119.118 3.000 -R5A CAF CAE HAN 119.279 3.000 -R5A CAF CAE NAD 121.224 3.000 -R5A HAN CAE NAD 119.497 3.000 -R5A CAE NAD CAC 119.861 3.000 -R5A CAE NAD RU 131.792 3.000 -R5A CAC NAD RU 108.347 3.000 -R5A NAD CAC CAB 119.696 3.000 -R5A NAD CAC CAH 119.434 3.000 -R5A CAB CAC CAH 120.870 3.000 -R5A NAD RU NAA 83.756 3.000 -R5A NAD RU NBA 91.366 3.000 -R5A NAD RU NCA 91.957 3.000 -R5A NAD RU NCL 89.502 3.000 -R5A NAD RU NBL 168.498 3.000 -R5A NAA RU NBA 94.719 3.000 -R5A NAA RU NCA 96.130 3.000 -R5A NBA RU NCA 168.937 3.000 -R5A NCL RU NBL 91.810 3.000 -R5A NAA RU NCL 170.133 3.000 -R5A NBA RU NCL 92.630 3.000 -R5A NCA RU NCL 76.854 3.000 -R5A NAA RU NBL 96.232 3.000 -R5A NBA RU NBL 77.161 3.000 -R5A NCA RU NBL 99.470 3.000 -R5A RU NAA CAB 108.107 3.000 -R5A RU NAA CAN 133.424 3.000 -R5A CAB NAA CAN 118.470 3.000 -R5A NAA CAB CAK 119.857 3.000 -R5A NAA CAB CAC 120.091 3.000 -R5A CAK CAB CAC 120.052 3.000 -R5A NAA CAN HAE 120.879 3.000 -R5A NAA CAN CAM 122.272 3.000 -R5A HAE CAN CAM 116.849 3.000 -R5A CAN CAM HAF 118.870 3.000 -R5A CAN CAM CA0 121.675 3.000 -R5A HAF CAM CA0 119.456 3.000 -R5A CAM CA0 HAG 120.453 3.000 -R5A CAM CA0 CAK 119.111 3.000 -R5A HAG CA0 CAK 120.436 3.000 -R5A CA0 CAK CAJ 121.612 3.000 -R5A CA0 CAK CAB 118.614 3.000 -R5A CAJ CAK CAB 119.774 3.000 -R5A RU NBA CBB 109.451 3.000 -R5A RU NBA CBF 105.029 3.000 -R5A CBB NBA CBF 104.066 3.000 -R5A NBA CBB HCK 109.201 3.000 -R5A NBA CBB HBB1 109.540 3.000 -R5A NBA CBB CBC 111.314 3.000 -R5A HCK CBB HBB1 109.157 3.000 -R5A HCK CBB CBC 108.518 3.000 -R5A HBB1 CBB CBC 109.076 3.000 -R5A CBB CBC HCJ 108.410 3.000 -R5A CBB CBC HBC1 108.560 3.000 -R5A CBB CBC CBD 114.693 3.000 -R5A HCJ CBC HBC1 107.965 3.000 -R5A HCJ CBC CBD 108.409 3.000 -R5A HBC1 CBC CBD 108.614 3.000 -R5A CBC CBD HCI 119.168 3.000 -R5A CBC CBD HBD0 109.470 3.000 -R5A CBC CBD CBE 120.970 3.000 -R5A HCI CBD HBD0 107.900 3.000 -R5A HCI CBD CBE 119.862 3.000 -R5A HBD0 CBD CBE 109.470 3.000 -R5A CBD CBE HBE0 109.470 3.000 -R5A CBD CBE HCH 123.302 3.000 -R5A CBD CBE CBF 114.141 3.000 -R5A HBE0 CBE HCH 107.900 3.000 -R5A HBE0 CBE CBF 109.470 3.000 -R5A HCH CBE CBF 122.557 3.000 -R5A NBA CBF HBF 108.113 3.000 -R5A NBA CBF CBG 111.571 3.000 -R5A NBA CBF CBE 104.417 3.000 -R5A HBF CBF CBG 107.285 3.000 -R5A HBF CBF CBE 107.673 3.000 -R5A CBG CBF CBE 117.427 3.000 -R5A CBF CBG HBG 105.105 3.000 -R5A CBF CBG CBH 118.021 3.000 -R5A CBF CBG NBL 113.908 3.000 -R5A HBG CBG CBH 104.427 3.000 -R5A HBG CBG NBL 106.480 3.000 -R5A CBH CBG NBL 107.834 3.000 -R5A CBG CBH HCE 109.744 3.000 -R5A CBG CBH HBH1 109.647 3.000 -R5A CBG CBH CBI 104.759 3.000 -R5A HCE CBH HBH1 112.001 3.000 -R5A HCE CBH CBI 110.136 3.000 -R5A HBH1 CBH CBI 110.305 3.000 -R5A CBH CBI HCD 109.434 3.000 -R5A CBH CBI HBI1 109.443 3.000 -R5A CBH CBI CBJ 109.151 3.000 -R5A HCD CBI HBI1 109.551 3.000 -R5A HCD CBI CBJ 109.700 3.000 -R5A HBI1 CBI CBJ 109.547 3.000 -R5A CBI CBJ HCC 109.030 3.000 -R5A CBI CBJ HBJ1 109.231 3.000 -R5A CBI CBJ CBK 112.341 3.000 -R5A HCC CBJ HBJ1 108.574 3.000 -R5A HCC CBJ CBK 108.689 3.000 -R5A HBJ1 CBJ CBK 108.904 3.000 -R5A CBJ CBK HBK1 106.650 3.000 -R5A CBJ CBK HCB 109.285 3.000 -R5A CBJ CBK NBL 109.503 3.000 -R5A HBK1 CBK HCB 108.575 3.000 -R5A HBK1 CBK NBL 110.799 3.000 -R5A HCB CBK NBL 111.878 3.000 -R5A CBG NBL RU 105.302 3.000 -R5A CBG NBL CBK 104.358 3.000 -R5A RU NBL CBK 112.242 3.000 -R5A RU NCA CCB 112.315 3.000 -R5A RU NCA CCF 106.757 3.000 -R5A CCB NCA CCF 105.963 3.000 -R5A NCA CCB HBK 109.971 3.000 -R5A NCA CCB HCB1 111.914 3.000 -R5A NCA CCB CCC 108.098 3.000 -R5A HBK CCB HCB1 109.031 3.000 -R5A HBK CCB CCC 108.750 3.000 -R5A HCB1 CCB CCC 109.017 3.000 -R5A CCB CCC HBJ 108.719 3.000 -R5A CCB CCC HCC1 108.744 3.000 -R5A CCB CCC CCD 112.301 3.000 -R5A HBJ CCC HCC1 108.739 3.000 -R5A HBJ CCC CCD 109.137 3.000 -R5A HCC1 CCC CCD 109.137 3.000 -R5A CCC CCD HBI 109.425 3.000 -R5A CCC CCD HCD1 109.556 3.000 -R5A CCC CCD CCE 110.151 3.000 -R5A HBI CCD HCD1 109.332 3.000 -R5A HBI CCD CCE 109.185 3.000 -R5A HCD1 CCD CCE 109.174 3.000 -R5A CCD CCE HCE1 110.379 3.000 -R5A CCD CCE HBH 110.221 3.000 -R5A CCD CCE CCF 104.167 3.000 -R5A HCE1 CCE HBH 112.389 3.000 -R5A HCE1 CCE CCF 109.857 3.000 -R5A HBH CCE CCF 109.508 3.000 -R5A NCA CCF HCF 108.156 3.000 -R5A NCA CCF CCG 113.569 3.000 -R5A NCA CCF CCE 106.773 3.000 -R5A HCF CCF CCG 104.947 3.000 -R5A HCF CCF CCE 102.944 3.000 -R5A CCG CCF CCE 119.447 3.000 -R5A CCF CCG HCG 105.859 3.000 -R5A CCF CCG NCL 111.491 3.000 -R5A CCF CCG CCH 117.986 3.000 -R5A HCG CCG NCL 106.480 3.000 -R5A HCG CCG CCH 106.026 3.000 -R5A NCL CCG CCH 108.253 3.000 -R5A CCG NCL RU 104.528 3.000 -R5A CCG NCL CCK 104.705 3.000 -R5A RU NCL CCK 108.928 3.000 -R5A CCG CCH HBE 109.540 3.000 -R5A CCG CCH CCI 106.012 3.000 -R5A HBE CCH CCI 110.081 3.000 -R5A CCH CCI HBD 109.427 3.000 -R5A CCH CCI CCJ 109.167 3.000 -R5A HBD CCI CCJ 109.322 3.000 -R5A CCI CCJ HBC 109.213 3.000 -R5A CCI CCJ HCJ1 109.148 3.000 -R5A CCI CCJ CCK 110.974 3.000 -R5A HBC CCJ HCJ1 109.129 3.000 -R5A HBC CCJ CCK 109.169 3.000 -R5A HCJ1 CCJ CCK 109.181 3.000 -R5A CCJ CCK HCK1 109.475 3.000 -R5A CCJ CCK HBB 109.361 3.000 -R5A CCJ CCK NCL 108.505 3.000 -R5A HCK1 CCK HBB 109.690 3.000 -R5A HCK1 CCK NCL 109.970 3.000 -R5A HBB CCK NCL 109.819 3.000 +R5A RU NAD CAC 120.7070 5.0 +R5A RU NAD CAE 120.7070 5.0 +R5A RU NAA CAB 120.8630 5.0 +R5A RU NAA CAN 120.8630 5.0 +R5A RU NCL CCK 109.47 5.0 +R5A RU NCL CCG 109.47 5.0 +R5A RU NCA CCF 109.47 5.0 +R5A RU NCA CCB 109.47 5.0 +R5A RU NBL CBK 109.47 5.0 +R5A RU NBL CBG 109.47 5.0 +R5A RU NBA CBF 109.47 5.0 +R5A RU NBA CBB 109.47 5.0 +R5A NNG CM2 HM23 109.603 1.50 +R5A NNG CM2 HM22 109.603 1.50 +R5A NNG CM2 HM21 109.603 1.50 +R5A HM23 CM2 HM22 109.349 2.63 +R5A HM23 CM2 HM21 109.349 2.63 +R5A HM22 CM2 HM21 109.349 2.63 +R5A CM2 NNG CM1 117.772 3.00 +R5A CM2 NNG CNE 121.114 1.50 +R5A CM1 NNG CNE 121.114 1.50 +R5A NNG CM1 HM13 109.603 1.50 +R5A NNG CM1 HM12 109.603 1.50 +R5A NNG CM1 HM11 109.603 1.50 +R5A HM13 CM1 HM12 109.349 2.63 +R5A HM13 CM1 HM11 109.349 2.63 +R5A HM12 CM1 HM11 109.349 2.63 +R5A NNG CNE CNF 120.863 1.50 +R5A NNG CNE CND 121.345 1.50 +R5A CNF CNE CND 117.792 1.50 +R5A CNE CNF CNA 120.025 1.50 +R5A CNE CNF HNF 119.499 1.50 +R5A CNA CNF HNF 120.476 1.50 +R5A CNF CNA CNB 120.701 1.50 +R5A CNF CNA OL5 118.898 3.00 +R5A CNB CNA OL5 120.402 3.00 +R5A CNA CNB CNC 119.561 1.50 +R5A CNA CNB HNB 120.159 1.50 +R5A CNC CNB HNB 120.280 1.50 +R5A CNB CNC CND 121.431 1.50 +R5A CNB CNC HNC 119.241 1.50 +R5A CND CNC HNC 119.328 1.50 +R5A CNE CND CNC 120.490 1.50 +R5A CNE CND HND 119.529 1.50 +R5A CNC CND HND 119.981 1.50 +R5A CNA OL5 CL4 118.039 1.50 +R5A OL5 CL4 CL3 108.096 3.00 +R5A OL5 CL4 HL51 109.949 1.50 +R5A OL5 CL4 HL52 109.949 1.50 +R5A CL3 CL4 HL51 110.112 1.50 +R5A CL3 CL4 HL52 110.112 1.50 +R5A HL51 CL4 HL52 108.429 1.50 +R5A CL4 CL3 CL2 113.160 3.00 +R5A CL4 CL3 HL41 108.920 1.50 +R5A CL4 CL3 HL42 108.920 1.50 +R5A CL2 CL3 HL41 108.918 1.50 +R5A CL2 CL3 HL42 108.918 1.50 +R5A HL41 CL3 HL42 107.780 1.50 +R5A CL3 CL2 CL1 114.412 3.00 +R5A CL3 CL2 HL31 108.850 1.50 +R5A CL3 CL2 HL32 108.850 1.50 +R5A CL1 CL2 HL31 108.457 1.50 +R5A CL1 CL2 HL32 108.457 1.50 +R5A HL31 CL2 HL32 107.566 1.82 +R5A CL2 CL1 CL0 114.825 3.00 +R5A CL2 CL1 HL21 108.552 1.50 +R5A CL2 CL1 HL22 108.552 1.50 +R5A CL0 CL1 HL21 108.800 1.50 +R5A CL0 CL1 HL22 108.800 1.50 +R5A HL21 CL1 HL22 107.600 1.65 +R5A CL1 CL0 CAG 113.907 3.00 +R5A CL1 CL0 HL11 108.780 1.50 +R5A CL1 CL0 HL12 108.780 1.50 +R5A CAG CL0 HL11 108.837 1.50 +R5A CAG CL0 HL12 108.837 1.50 +R5A HL11 CL0 HL12 107.681 2.99 +R5A CAJ CAK CAB 118.845 1.90 +R5A CAJ CAK CA0 121.762 1.50 +R5A CAB CAK CA0 119.392 3.00 +R5A CAK CAJ CAI 120.873 1.50 +R5A CAK CAJ HAI 119.451 1.50 +R5A CAI CAJ HAI 119.676 1.50 +R5A CAK CAB CAC 119.919 1.50 +R5A CAK CAB NAA 120.938 1.50 +R5A CAC CAB NAA 119.143 1.50 +R5A CAB CAC CAH 119.919 1.50 +R5A CAB CAC NAD 118.831 1.50 +R5A CAH CAC NAD 121.249 1.50 +R5A CAC CAH CAI 118.845 1.90 +R5A CAC CAH CAG 119.586 1.84 +R5A CAI CAH CAG 121.569 1.59 +R5A CAJ CAI CAH 121.597 1.50 +R5A CAJ CAI HAJ 119.472 1.50 +R5A CAH CAI HAJ 118.931 1.50 +R5A CL0 CAG CAH 119.375 1.71 +R5A CL0 CAG CAF 121.901 3.00 +R5A CAH CAG CAF 118.724 1.50 +R5A CAK CA0 CAM 119.673 1.50 +R5A CAK CA0 HAG 120.113 1.50 +R5A CAM CA0 HAG 120.214 1.50 +R5A CAG CAF CAE 120.051 2.73 +R5A CAG CAF HAM 119.613 1.50 +R5A CAE CAF HAM 120.336 1.50 +R5A CAF CAE NAD 121.804 3.00 +R5A CAF CAE HAN 118.922 1.50 +R5A NAD CAE HAN 119.274 1.50 +R5A CAC NAD CAE 118.586 1.84 +R5A CAB NAA CAN 118.274 1.84 +R5A NAA CAN CAM 121.492 3.00 +R5A NAA CAN HAE 119.430 1.50 +R5A CAM CAN HAE 119.078 1.50 +R5A CA0 CAM CAN 120.231 3.00 +R5A CA0 CAM HAF 119.970 1.50 +R5A CAN CAM HAF 119.799 1.50 +R5A CCK NCL CCG 111.133 2.52 +R5A NCL CCK CCJ 109.396 1.50 +R5A NCL CCK HBB 108.644 3.00 +R5A NCL CCK HCK1 108.644 3.00 +R5A CCJ CCK HBB 109.822 1.50 +R5A CCJ CCK HCK1 109.822 1.50 +R5A HBB CCK HCK1 108.110 1.50 +R5A CCK CCJ CCI 110.905 3.00 +R5A CCK CCJ HBC 109.796 1.50 +R5A CCK CCJ HCJ1 109.796 1.50 +R5A CCI CCJ HBC 109.138 2.11 +R5A CCI CCJ HCJ1 109.138 2.11 +R5A HBC CCJ HCJ1 107.785 1.50 +R5A CCJ CCI CCH 122.775 3.00 +R5A CCJ CCI HBD 118.914 1.50 +R5A CCH CCI HBD 118.311 3.00 +R5A NCL CCG CCH 113.561 3.00 +R5A NCL CCG CCF 109.378 3.00 +R5A NCL CCG HCG 108.335 2.43 +R5A CCH CCG CCF 111.831 3.00 +R5A CCH CCG HCG 108.545 2.95 +R5A CCF CCG HCG 108.654 1.87 +R5A CCI CCH CCG 122.933 2.58 +R5A CCI CCH HBE 118.761 3.00 +R5A CCG CCH HBE 118.306 2.82 +R5A CCG CCF CCE 112.583 3.00 +R5A CCG CCF NCA 109.378 3.00 +R5A CCG CCF HCF 109.196 1.50 +R5A CCE CCF NCA 111.943 3.00 +R5A CCE CCF HCF 108.939 1.69 +R5A NCA CCF HCF 108.335 2.43 +R5A CCF CCE CCD 111.291 3.00 +R5A CCF CCE HBH 109.153 1.50 +R5A CCF CCE HCE1 109.153 1.50 +R5A CCD CCE HBH 109.626 1.50 +R5A CCD CCE HCE1 109.626 1.50 +R5A HBH CCE HCE1 108.240 1.50 +R5A CCE CCD CCC 111.225 1.74 +R5A CCE CCD HBI 109.323 1.50 +R5A CCE CCD HCD1 109.323 1.50 +R5A CCC CCD HBI 109.593 1.50 +R5A CCC CCD HCD1 109.593 1.50 +R5A HBI CCD HCD1 108.037 1.50 +R5A CCD CCC CCB 110.773 2.04 +R5A CCD CCC HBJ 109.441 1.50 +R5A CCD CCC HCC1 109.441 1.50 +R5A CCB CCC HBJ 108.527 1.50 +R5A CCB CCC HCC1 108.527 1.50 +R5A HBJ CCC HCC1 107.996 1.76 +R5A CCC CCB NCA 111.177 1.81 +R5A CCC CCB HBK 109.642 1.50 +R5A CCC CCB HCB1 109.642 1.50 +R5A NCA CCB HBK 108.644 3.00 +R5A NCA CCB HCB1 108.644 3.00 +R5A HBK CCB HCB1 108.110 1.50 +R5A CCF NCA CCB 111.133 2.52 +R5A CBK NBL CBG 111.133 2.52 +R5A NBL CBK CBJ 111.177 1.81 +R5A NBL CBK HCB 108.644 3.00 +R5A NBL CBK HBK1 108.644 3.00 +R5A CBJ CBK HCB 109.642 1.50 +R5A CBJ CBK HBK1 109.642 1.50 +R5A HCB CBK HBK1 108.110 1.50 +R5A CBK CBJ CBI 110.773 2.04 +R5A CBK CBJ HCC 108.527 1.50 +R5A CBK CBJ HBJ1 108.527 1.50 +R5A CBI CBJ HCC 109.441 1.50 +R5A CBI CBJ HBJ1 109.441 1.50 +R5A HCC CBJ HBJ1 107.996 1.76 +R5A CBJ CBI CBH 111.225 1.74 +R5A CBJ CBI HCD 109.593 1.50 +R5A CBJ CBI HBI1 109.593 1.50 +R5A CBH CBI HCD 109.323 1.50 +R5A CBH CBI HBI1 109.323 1.50 +R5A HCD CBI HBI1 108.037 1.50 +R5A NBL CBG CBH 111.943 3.00 +R5A NBL CBG CBF 109.378 3.00 +R5A NBL CBG HBG 108.335 2.43 +R5A CBH CBG CBF 112.583 3.00 +R5A CBH CBG HBG 108.939 1.69 +R5A CBF CBG HBG 109.106 1.60 +R5A CBI CBH CBG 111.291 3.00 +R5A CBI CBH HCE 109.626 1.50 +R5A CBI CBH HBH1 109.626 1.50 +R5A CBG CBH HCE 109.153 1.50 +R5A CBG CBH HBH1 109.153 1.50 +R5A HCE CBH HBH1 108.240 1.50 +R5A CBG CBF CBE 112.583 3.00 +R5A CBG CBF NBA 109.378 3.00 +R5A CBG CBF HBF 109.106 1.60 +R5A CBE CBF NBA 111.943 3.00 +R5A CBE CBF HBF 108.939 1.69 +R5A NBA CBF HBF 108.335 2.43 +R5A CBF CBE CBD 111.291 3.00 +R5A CBF CBE HCH 109.153 1.50 +R5A CBF CBE HBE1 109.153 1.50 +R5A CBD CBE HCH 109.626 1.50 +R5A CBD CBE HBE1 109.626 1.50 +R5A HCH CBE HBE1 108.240 1.50 +R5A CBE CBD CBC 111.225 1.74 +R5A CBE CBD HCI 109.323 1.50 +R5A CBE CBD HBD1 109.323 1.50 +R5A CBC CBD HCI 109.593 1.50 +R5A CBC CBD HBD1 109.593 1.50 +R5A HCI CBD HBD1 108.037 1.50 +R5A CBD CBC CBB 110.773 2.04 +R5A CBD CBC HCJ 109.441 1.50 +R5A CBD CBC HBC1 109.441 1.50 +R5A CBB CBC HCJ 108.527 1.50 +R5A CBB CBC HBC1 108.527 1.50 +R5A HCJ CBC HBC1 107.996 1.76 +R5A CBC CBB NBA 111.177 1.81 +R5A CBC CBB HCK 109.642 1.50 +R5A CBC CBB HBB1 109.642 1.50 +R5A NBA CBB HCK 108.644 3.00 +R5A NBA CBB HBB1 108.644 3.00 +R5A HCK CBB HBB1 108.110 1.50 +R5A CBF NBA CBB 111.133 2.52 +R5A NAD RU NAA 90.0 2.69 +R5A NAD RU NCL 90.0 2.69 +R5A NAD RU NCA 90.0 2.69 +R5A NAD RU NBL 90.0 2.69 +R5A NAD RU NBA 180.0 3.12 +R5A NAA RU NCL 90.0 2.69 +R5A NAA RU NCA 180.0 3.12 +R5A NAA RU NBL 90.0 2.69 +R5A NAA RU NBA 90.0 2.69 +R5A NCL RU NCA 90.0 2.69 +R5A NCL RU NBL 180.0 3.12 +R5A NCL RU NBA 90.0 2.69 +R5A NCA RU NBL 90.0 2.69 +R5A NCA RU NBA 90.0 2.69 +R5A NBL RU NBA 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -668,70 +789,64 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -R5A var_1 HM11 CM1 NNG CNE 179.972 20.000 3 -R5A var_2 CM1 NNG CM2 HM23 -29.946 20.000 3 -R5A var_3 CM1 NNG CNE CND 179.980 20.000 3 -R5A CONST_1 NNG CNE CNF CNA 179.768 0.000 0 -R5A CONST_2 NNG CNE CND CNC 180.000 0.000 0 -R5A CONST_3 CNE CND CNC CNB -0.028 0.000 0 -R5A CONST_4 CND CNC CNB CNA -0.059 0.000 0 -R5A CONST_5 CNC CNB CNA OL5 180.000 0.000 0 -R5A CONST_6 CNB CNA CNF CNE 0.502 0.000 0 -R5A var_4 CNB CNA OL5 CL4 0.059 20.000 3 -R5A var_5 CNA OL5 CL4 CL3 179.972 20.000 3 -R5A var_6 OL5 CL4 CL3 CL2 -179.972 20.000 3 -R5A var_7 CL4 CL3 CL2 CL1 179.972 20.000 3 -R5A var_8 CL3 CL2 CL1 CL0 179.956 20.000 3 -R5A var_9 CL2 CL1 CL0 CAG 179.966 20.000 3 -R5A var_10 CL1 CL0 CAG CAF -84.932 20.000 2 -R5A CONST_7 CL0 CAG CAH CAI -0.245 0.000 0 -R5A CONST_8 CAG CAH CAI CAJ -179.795 0.000 0 -R5A CONST_9 CAH CAI CAJ CAK -0.056 0.000 0 -R5A CONST_10 CL0 CAG CAF CAE -179.434 0.000 0 -R5A CONST_11 CAG CAF CAE NAD -0.226 0.000 0 -R5A CONST_12 CAF CAE NAD RU 179.682 0.000 0 -R5A CONST_13 CAE NAD CAC CAB -179.543 0.000 0 -R5A CONST_14 NAD CAC CAH CAG -0.229 0.000 0 -R5A var_11 CAE NAD RU NCA 83.530 20.000 3 -R5A var_12 NAD RU NCL CCG 136.680 20.000 3 -R5A var_13 NAD RU NBL CBG -38.069 20.000 3 -R5A CONST_15 NAD RU NAA CAN -179.438 0.000 0 -R5A CONST_16 RU NAA CAB CAK 179.577 0.000 0 -R5A CONST_17 NAA CAB CAC NAD -0.028 0.000 0 -R5A CONST_18 RU NAA CAN CAM -179.799 0.000 0 -R5A CONST_19 NAA CAN CAM CA0 0.034 0.000 0 -R5A CONST_20 CAN CAM CA0 CAK -0.148 0.000 0 -R5A CONST_21 CAM CA0 CAK CAJ 179.956 0.000 0 -R5A CONST_22 CA0 CAK CAJ CAI 179.733 0.000 0 -R5A CONST_23 CA0 CAK CAB NAA 0.386 0.000 0 -R5A var_14 NAD RU NBA CBF -135.038 20.000 3 -R5A var_15 RU NBA CBB CBC -165.968 20.000 3 -R5A var_16 NBA CBB CBC CBD 4.890 20.000 3 -R5A var_17 CBB CBC CBD CBE 24.929 20.000 3 -R5A var_18 CBC CBD CBE CBF 0.056 20.000 3 -R5A var_19 RU NBA CBF CBG -37.688 20.000 3 -R5A var_20 NBA CBF CBE CBD -51.543 20.000 3 -R5A var_21 NBA CBF CBG NBL 3.111 20.000 3 -R5A var_22 CBF CBG CBH CBI -158.439 20.000 3 -R5A var_23 CBG CBH CBI CBJ -56.818 20.000 3 -R5A var_24 CBH CBI CBJ CBK 50.926 20.000 3 -R5A var_25 CBI CBJ CBK NBL -55.569 20.000 3 -R5A var_26 CBF CBG NBL RU 33.155 20.000 3 -R5A var_27 CBG NBL CBK CBJ 64.937 20.000 3 -R5A var_28 NAD RU NCA CCF -129.839 20.000 3 -R5A var_29 RU NCA CCB CCC -178.007 20.000 3 -R5A var_30 NCA CCB CCC CCD -54.505 20.000 3 -R5A var_31 CCB CCC CCD CCE 50.826 20.000 3 -R5A var_32 CCC CCD CCE CCF -56.788 20.000 3 -R5A var_33 RU NCA CCF CCG 29.500 20.000 3 -R5A var_34 NCA CCF CCE CCD 70.097 20.000 3 -R5A var_35 NCA CCF CCG CCH 133.999 20.000 3 -R5A var_36 CCF CCG NCL RU -40.652 20.000 3 -R5A var_37 CCG NCL CCK CCJ -66.973 20.000 3 -R5A var_38 CCF CCG CCH CCI 164.550 20.000 3 -R5A var_39 CCG CCH CCI CCJ 56.577 20.000 3 -R5A var_40 CCH CCI CCJ CCK -53.518 20.000 3 -R5A var_41 CCI CCJ CCK NCL 59.343 20.000 3 +R5A sp2_sp3_1 CM1 NNG CM2 HM23 0.000 20.0 6 +R5A sp3_sp3_1 CL2 CL3 CL4 OL5 180.000 10.0 3 +R5A sp3_sp3_2 CL1 CL2 CL3 CL4 180.000 10.0 3 +R5A sp3_sp3_3 CL0 CL1 CL2 CL3 180.000 10.0 3 +R5A sp3_sp3_4 CAG CL0 CL1 CL2 180.000 10.0 3 +R5A sp2_sp3_2 CAH CAG CL0 CL1 -90.000 20.0 6 +R5A const_0 CAI CAJ CAK CAB 0.000 0.0 1 +R5A const_1 CAC CAB CAK CAJ 0.000 0.0 1 +R5A sp2_sp2_1 CAM CA0 CAK CAJ 180.000 5.0 1 +R5A const_2 CAH CAI CAJ CAK 0.000 0.0 1 +R5A const_3 CAK CAB CAC CAH 0.000 0.0 1 +R5A sp2_sp2_2 CAK CAB NAA CAN 0.000 5.0 1 +R5A const_4 CAB CAC CAH CAI 0.000 0.0 1 +R5A sp2_sp2_3 CAB CAC NAD CAE 180.000 5.0 1 +R5A const_5 CAC CAH CAI CAJ 0.000 0.0 1 +R5A sp2_sp2_4 CL0 CAG CAH CAC 180.000 5.0 1 +R5A sp2_sp3_3 CM2 NNG CM1 HM13 0.000 20.0 6 +R5A sp2_sp2_5 CNF CNE NNG CM2 180.000 5.0 2 +R5A sp2_sp2_6 CAE CAF CAG CL0 180.000 5.0 1 +R5A sp2_sp2_7 CAK CA0 CAM CAN 0.000 5.0 1 +R5A sp2_sp2_8 NAD CAE CAF CAG 0.000 5.0 1 +R5A sp2_sp2_9 CAF CAE NAD CAC 0.000 5.0 1 +R5A sp2_sp2_10 CAM CAN NAA CAB 0.000 5.0 1 +R5A sp2_sp2_11 CA0 CAM CAN NAA 0.000 5.0 1 +R5A sp2_sp3_4 CCG NCL CCK CCJ 0.000 20.0 6 +R5A sp2_sp3_5 CCK NCL CCG CCH 0.000 20.0 6 +R5A sp3_sp3_5 CCI CCJ CCK NCL -60.000 10.0 3 +R5A sp2_sp3_6 CCH CCI CCJ CCK 0.000 20.0 6 +R5A sp2_sp2_12 CCG CCH CCI CCJ 0.000 5.0 1 +R5A sp2_sp3_7 CCI CCH CCG NCL 0.000 20.0 6 +R5A sp3_sp3_6 CCE CCF CCG NCL 180.000 10.0 3 +R5A sp3_sp3_7 CCD CCE CCF CCG 180.000 10.0 3 +R5A sp2_sp3_8 CCB NCA CCF CCG 120.000 20.0 6 +R5A sp3_sp3_8 CCC CCD CCE CCF -60.000 10.0 3 +R5A sp3_sp3_9 CCB CCC CCD CCE 60.000 10.0 3 +R5A sp3_sp3_10 NCA CCB CCC CCD -60.000 10.0 3 +R5A sp2_sp3_9 CCF NCA CCB CCC 0.000 20.0 6 +R5A const_6 NNG CNE CNF CNA 180.000 0.0 1 +R5A const_7 CNC CND CNE NNG 180.000 0.0 1 +R5A sp2_sp3_10 CBG NBL CBK CBJ 0.000 20.0 6 +R5A sp2_sp3_11 CBK NBL CBG CBH 0.000 20.0 6 +R5A sp3_sp3_11 CBI CBJ CBK NBL -60.000 10.0 3 +R5A sp3_sp3_12 CBH CBI CBJ CBK 60.000 10.0 3 +R5A sp3_sp3_13 CBG CBH CBI CBJ -60.000 10.0 3 +R5A sp3_sp3_14 NBL CBG CBH CBI 60.000 10.0 3 +R5A sp3_sp3_15 CBE CBF CBG NBL 180.000 10.0 3 +R5A sp3_sp3_16 CBD CBE CBF CBG 180.000 10.0 3 +R5A sp2_sp3_12 CBB NBA CBF CBG 120.000 20.0 6 +R5A sp3_sp3_17 CBC CBD CBE CBF -60.000 10.0 3 +R5A sp3_sp3_18 CBB CBC CBD CBE 60.000 10.0 3 +R5A const_8 OL5 CNA CNF CNE 180.000 0.0 1 +R5A sp3_sp3_19 NBA CBB CBC CBD -60.000 10.0 3 +R5A sp2_sp3_13 CBF NBA CBB CBC 0.000 20.0 6 +R5A const_9 OL5 CNA CNB CNC 180.000 0.0 1 +R5A sp2_sp2_13 CNF CNA OL5 CL4 180.000 5.0 2 +R5A const_10 CNA CNB CNC CND 0.000 0.0 1 +R5A const_11 CNB CNC CND CNE 0.000 0.0 1 +R5A sp2_sp3_14 CL3 CL4 OL5 CNA 180.000 20.0 3 loop_ _chem_comp_chir.comp_id @@ -741,72 +856,146 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -R5A chir_01 NCL RU CCK CCG positiv . . . . . -R5A chir_02 CCG NCL CCH CCF negativ . . . . . -R5A chir_03 CCF CCG CCE NCA negativ . . . . . -R5A chir_04 NCA RU CCF CCB positiv . . . . . -R5A chir_05 NBL RU CBK CBG negativ . . . . . -R5A chir_06 CBG NBL CBH CBF positiv . . . . . -R5A chir_07 CBF CBG CBE NBA positiv . . . . . -R5A chir_08 NBA RU CBF CBB negativ . . . . . -R5A chir_09 RU NAD NBL NCA cross4 NCL NBA NAA . . +R5A chir_1 CCG NCL CCF CCH positive +R5A chir_2 CCF NCA CCG CCE negative +R5A chir_3 CBG NBL CBF CBH negative +R5A chir_4 CBF NBA CBG CBE positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -R5A plan-1 NNG 0.020 -R5A plan-1 CM2 0.020 -R5A plan-1 CM1 0.020 -R5A plan-1 CNE 0.020 -R5A plan-2 CNE 0.020 -R5A plan-2 NNG 0.020 -R5A plan-2 CNF 0.020 -R5A plan-2 CND 0.020 -R5A plan-2 CNA 0.020 -R5A plan-2 CNB 0.020 -R5A plan-2 CNC 0.020 -R5A plan-2 HNF 0.020 -R5A plan-2 OL5 0.020 -R5A plan-2 HNB 0.020 -R5A plan-2 HNC 0.020 -R5A plan-2 HND 0.020 -R5A plan-3 CAK 0.020 -R5A plan-3 CAJ 0.020 -R5A plan-3 CAB 0.020 -R5A plan-3 CA0 0.020 -R5A plan-3 NAA 0.020 -R5A plan-3 CAN 0.020 -R5A plan-3 CAM 0.020 -R5A plan-3 CAI 0.020 -R5A plan-3 HAI 0.020 -R5A plan-3 CAC 0.020 -R5A plan-3 CAH 0.020 -R5A plan-3 NAD 0.020 -R5A plan-3 CAG 0.020 -R5A plan-3 CAF 0.020 -R5A plan-3 CAE 0.020 -R5A plan-3 HAJ 0.020 -R5A plan-3 CL0 0.020 -R5A plan-3 HAG 0.020 -R5A plan-3 HAM 0.020 -R5A plan-3 HAN 0.020 -R5A plan-3 RU 0.020 -R5A plan-3 HAE 0.020 -R5A plan-3 HAF 0.020 -R5A plan-4 CCI 0.020 -R5A plan-4 CCJ 0.020 -R5A plan-4 CCH 0.020 -R5A plan-4 HBD 0.020 -R5A plan-4 HBE 0.020 -R5A plan-5 CCH 0.020 -R5A plan-5 CCI 0.020 -R5A plan-5 CCG 0.020 -R5A plan-5 HBE 0.020 -R5A plan-5 HBD 0.020 +R5A plan-12 RU 0.060 +R5A plan-12 NAD 0.060 +R5A plan-12 CAC 0.060 +R5A plan-12 CAE 0.060 +R5A plan-13 RU 0.060 +R5A plan-13 NAA 0.060 +R5A plan-13 CAB 0.060 +R5A plan-13 CAN 0.060 +R5A plan-1 CA0 0.020 +R5A plan-1 CAB 0.020 +R5A plan-1 CAC 0.020 +R5A plan-1 CAG 0.020 +R5A plan-1 CAH 0.020 +R5A plan-1 CAI 0.020 +R5A plan-1 CAJ 0.020 +R5A plan-1 CAK 0.020 +R5A plan-1 HAI 0.020 +R5A plan-1 HAJ 0.020 +R5A plan-1 NAA 0.020 +R5A plan-1 NAD 0.020 +R5A plan-2 CNA 0.020 +R5A plan-2 CNB 0.020 +R5A plan-2 CNC 0.020 +R5A plan-2 CND 0.020 +R5A plan-2 CNE 0.020 +R5A plan-2 CNF 0.020 +R5A plan-2 HNB 0.020 +R5A plan-2 HNC 0.020 +R5A plan-2 HND 0.020 +R5A plan-2 HNF 0.020 +R5A plan-2 NNG 0.020 +R5A plan-2 OL5 0.020 +R5A plan-3 CM1 0.020 +R5A plan-3 CM2 0.020 +R5A plan-3 CNE 0.020 +R5A plan-3 NNG 0.020 +R5A plan-4 CAF 0.020 +R5A plan-4 CAG 0.020 +R5A plan-4 CAH 0.020 +R5A plan-4 CL0 0.020 +R5A plan-5 CA0 0.020 +R5A plan-5 CAK 0.020 +R5A plan-5 CAM 0.020 +R5A plan-5 HAG 0.020 +R5A plan-6 CAE 0.020 +R5A plan-6 CAF 0.020 +R5A plan-6 CAG 0.020 +R5A plan-6 HAM 0.020 +R5A plan-7 CAE 0.020 +R5A plan-7 CAF 0.020 +R5A plan-7 HAN 0.020 +R5A plan-7 NAD 0.020 +R5A plan-8 CAM 0.020 +R5A plan-8 CAN 0.020 +R5A plan-8 HAE 0.020 +R5A plan-8 NAA 0.020 +R5A plan-9 CA0 0.020 +R5A plan-9 CAM 0.020 +R5A plan-9 CAN 0.020 +R5A plan-9 HAF 0.020 +R5A plan-10 CCH 0.020 +R5A plan-10 CCI 0.020 +R5A plan-10 CCJ 0.020 +R5A plan-10 HBD 0.020 +R5A plan-11 CCG 0.020 +R5A plan-11 CCH 0.020 +R5A plan-11 CCI 0.020 +R5A plan-11 HBE 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +R5A ring-1 CAK YES +R5A ring-1 CAJ YES +R5A ring-1 CAB YES +R5A ring-1 CAC YES +R5A ring-1 CAH YES +R5A ring-1 CAI YES +R5A ring-2 CAK NO +R5A ring-2 CAB NO +R5A ring-2 CA0 NO +R5A ring-2 NAA NO +R5A ring-2 CAN NO +R5A ring-2 CAM NO +R5A ring-3 CAC NO +R5A ring-3 CAH NO +R5A ring-3 CAG NO +R5A ring-3 CAF NO +R5A ring-3 CAE NO +R5A ring-3 NAD NO +R5A ring-4 NCL NO +R5A ring-4 CCK NO +R5A ring-4 CCJ NO +R5A ring-4 CCI NO +R5A ring-4 CCG NO +R5A ring-4 CCH NO +R5A ring-5 CCF NO +R5A ring-5 CCE NO +R5A ring-5 CCD NO +R5A ring-5 CCC NO +R5A ring-5 CCB NO +R5A ring-5 NCA NO +R5A ring-6 CNE YES +R5A ring-6 CNF YES +R5A ring-6 CNA YES +R5A ring-6 CNB YES +R5A ring-6 CNC YES +R5A ring-6 CND YES +R5A ring-7 NBL NO +R5A ring-7 CBK NO +R5A ring-7 CBJ NO +R5A ring-7 CBI NO +R5A ring-7 CBG NO +R5A ring-7 CBH NO +R5A ring-8 CBF NO +R5A ring-8 CBE NO +R5A ring-8 CBD NO +R5A ring-8 CBC NO +R5A ring-8 CBB NO +R5A ring-8 NBA NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R5A acedrg 311 'dictionary generator' +R5A 'acedrg_database' 12 'data source' +R5A rdkit 2019.09.1 'Chemoinformatics tool' +R5A servalcat 0.4.93 'optimization tool' +R5A metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/R5B.cif b/r/R5B.cif index dfbd6cbd7..f06407a8b 100644 --- a/r/R5B.cif +++ b/r/R5B.cif @@ -7,133 +7,134 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -R5B R5B 'RUTHENIUM WIRE WC5 ' NON-POLYMER 115 54 . +R5B R5B "RUTHENIUM WIRE WC5" NON-POLYMER 114 53 . data_comp_R5B loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -R5B CM1 C CH3 0.000 0.057 0.037 -0.048 -R5B HM13 H H 0.000 -0.473 -0.290 -0.942 -R5B HM12 H H 0.000 -0.396 0.954 0.329 -R5B HM11 H H 0.000 1.103 0.221 -0.291 -R5B NNG N N 0.000 -0.028 -1.002 0.974 -R5B CM2 C CH3 0.000 1.201 -1.547 1.569 -R5B HM21 H H 0.000 1.471 -0.960 2.447 -R5B HM22 H H 0.000 1.034 -2.584 1.862 -R5B HM23 H H 0.000 2.009 -1.502 0.839 -R5B CNE C CR6 0.000 -1.281 -1.393 1.432 -R5B CND C CR16 0.000 -1.381 -2.368 2.392 -R5B HND H H 0.000 -0.486 -2.809 2.807 -R5B CNC C CR16 0.000 -2.607 -2.784 2.825 -R5B HNC H H 0.000 -2.624 -3.568 3.567 -R5B CNB C CR16 0.000 -3.807 -2.304 2.410 -R5B HNB H H 0.000 -4.737 -2.674 2.816 -R5B CNA C CR6 0.000 -3.780 -1.335 1.460 -R5B CNF C CR16 0.000 -2.524 -0.908 0.996 -R5B HNF H H 0.000 -2.514 -0.139 0.237 -R5B OL5 O O2 0.000 -4.911 -0.779 0.964 -R5B CL4 C CH2 0.000 -6.019 -1.396 1.611 -R5B HL51 H H 0.000 -5.979 -1.221 2.685 -R5B HL52 H H 0.000 -6.025 -2.468 1.418 -R5B CL3 C CH2 0.000 -7.284 -0.767 1.039 -R5B HL41 H H 0.000 -7.371 -0.936 -0.035 -R5B HL42 H H 0.000 -7.334 0.302 1.243 -R5B CL2 C CH2 0.000 -8.423 -1.479 1.762 -R5B HL31 H H 0.000 -8.339 -1.314 2.836 -R5B HL32 H H 0.000 -8.381 -2.549 1.555 -R5B CL1 C CH2 0.000 -9.735 -0.920 1.266 -R5B HL21 H H 0.000 -9.839 -1.095 0.195 -R5B HL22 H H 0.000 -9.788 0.151 1.464 -R5B CL0 C CH2 0.000 -10.857 -1.633 2.012 -R5B HL11 H H 0.000 -10.814 -1.413 3.079 -R5B HL12 H H 0.000 -10.797 -2.711 1.862 -R5B CAG C CR6 0.000 -12.139 -1.123 1.449 -R5B CAH C CR66 0.000 -12.905 -1.684 0.467 -R5B CAI C CR16 0.000 -12.468 -2.873 -0.196 -R5B HAJ H H 0.000 -11.549 -3.344 0.120 -R5B CAJ C CR16 0.000 -13.164 -3.416 -1.193 -R5B HAI H H 0.000 -12.797 -4.313 -1.667 -R5B CAF C CR16 0.000 -12.683 0.035 1.975 -R5B HAM H H 0.000 -12.130 0.547 2.755 -R5B CAE C CR16 0.000 -13.846 0.562 1.585 -R5B HAN H H 0.000 -14.202 1.423 2.137 -R5B NAD N NR6 0.000 -14.628 0.122 0.557 -R5B CAC C CR66 0.000 -14.132 -1.035 -0.046 -R5B RU RU RU 0.000 -16.381 0.659 -0.276 -R5B NAA N NR6 0.000 -16.043 -1.011 -1.386 -R5B CAB C CR66 0.000 -14.869 -1.624 -0.972 -R5B CAN C CR16 0.000 -16.637 -1.688 -2.434 -R5B HAE H H 0.000 -17.494 -1.213 -2.893 -R5B CAM C CR16 0.000 -16.262 -2.874 -2.943 -R5B HAF H H 0.000 -16.939 -3.382 -3.620 -R5B CA0 C CR16 0.000 -15.062 -3.474 -2.646 -R5B HAG H H 0.000 -14.694 -4.355 -3.149 -R5B CAK C CR66 0.000 -14.384 -2.837 -1.646 -R5B NBA N NT 0.000 -17.557 -0.331 1.161 -R5B CBB C CH2 0.000 -16.776 -1.357 1.816 -R5B HCK H H 0.000 -16.164 -0.879 2.581 -R5B HBB1 H H 0.000 -16.128 -1.816 1.068 -R5B CBC C CH2 0.000 -17.641 -2.418 2.452 -R5B HCJ H H 0.000 -17.330 -2.475 3.500 -R5B HBC1 H H 0.000 -17.392 -3.356 1.947 -R5B CBD C CH2 0.000 -19.093 -2.191 2.381 -R5B HCI H H 0.000 -19.298 -1.651 3.308 -R5B HBD0 H H 0.000 -19.499 -3.203 2.453 -R5B CBE C CH2 0.000 -19.649 -1.570 1.386 -R5B HBE0 H H 0.000 -20.237 -0.772 1.772 -R5B HCH H H 0.000 -20.279 -2.256 0.871 -R5B CBF C CH1 0.000 -18.644 -1.037 0.460 -R5B HBF H H 0.000 -18.152 -1.941 0.063 -R5B CBG C CH1 0.000 -19.121 -0.353 -0.737 -R5B HBG H H 0.000 -18.723 -1.026 -1.529 -R5B CBH C CH2 0.000 -20.565 -0.292 -1.129 -R5B HCE H H 0.000 -21.086 0.504 -0.607 -R5B HBH1 H H 0.000 -21.069 -1.234 -0.943 -R5B CBI C CH2 0.000 -20.560 0.000 -2.642 -R5B HCD H H 0.000 -21.592 0.115 -2.969 -R5B HBI1 H H 0.000 -20.111 -0.852 -3.151 -R5B CBJ C CH2 0.000 -19.786 1.248 -2.972 -R5B HCC H H 0.000 -20.319 2.101 -2.548 -R5B HBJ1 H H 0.000 -19.749 1.347 -4.058 -R5B CBK C CH2 0.000 -18.376 1.206 -2.418 -R5B HBK1 H H 0.000 -17.925 2.188 -2.561 -R5B HCB H H 0.000 -17.812 0.463 -2.981 -R5B NBL N NT 0.000 -18.357 0.865 -1.012 -R5B NCA N NT 0.000 -15.564 1.976 -1.694 -R5B CCB C CH2 0.000 -14.653 1.271 -2.571 -R5B HBK H H 0.000 -15.186 0.494 -3.117 -R5B HCB1 H H 0.000 -13.850 0.820 -1.992 -R5B CCC C CH2 0.000 -14.070 2.276 -3.555 -R5B HBJ H H 0.000 -14.898 2.704 -4.124 -R5B HCC1 H H 0.000 -13.407 1.733 -4.232 -R5B CCD C CH2 0.000 -13.303 3.376 -2.878 -R5B HBI H H 0.000 -12.969 4.098 -3.623 -R5B HCD1 H H 0.000 -12.437 2.955 -2.368 -R5B CCE C CH2 0.000 -14.206 4.073 -1.861 -R5B HCE1 H H 0.000 -15.004 4.608 -2.361 -R5B HBH H H 0.000 -13.636 4.763 -1.252 -R5B CCF C CH1 0.000 -14.786 3.008 -0.998 -R5B HCF H H 0.000 -13.886 2.450 -0.656 -R5B CCG C CH1 0.000 -15.391 3.451 0.264 -R5B HCG H H 0.000 -14.633 2.982 0.927 -R5B NCL N NT 0.000 -16.507 2.579 0.668 -R5B CCH C C1 0.000 -15.304 4.843 0.883 -R5B HBE H H 0.000 -15.214 5.773 0.334 -R5B CCI C C1 0.000 -15.367 4.710 2.438 -R5B HBD H H 0.000 -14.671 5.201 3.117 -R5B CCJ C CH2 0.000 -16.512 3.813 2.895 -R5B HBC H H 0.000 -17.443 4.368 2.754 -R5B HCJ1 H H 0.000 -16.369 3.610 3.959 -R5B CCK C CH2 0.000 -16.583 2.485 2.123 -R5B HCK1 H H 0.000 -17.526 2.023 2.410 -R5B HBB H H 0.000 -15.757 1.881 2.493 +R5B RU RU RU RU 6.00 12.594 13.012 24.186 +R5B CM2 CM2 C CH3 0 4.043 -0.461 26.130 +R5B NNG NNG N NH0 0 3.556 -0.235 24.758 +R5B CM1 CM1 C CH3 0 2.396 -1.049 24.356 +R5B CNE CNE C CR6 0 4.165 0.683 23.886 +R5B CNF CNF C CR16 0 5.313 1.426 24.257 +R5B CNA CNA C CR6 0 5.926 2.318 23.373 +R5B CNB CNB C CR16 0 5.389 2.534 22.120 +R5B CNC CNC C CR16 0 4.270 1.838 21.735 +R5B CND CND C CR16 0 3.659 0.933 22.582 +R5B OL5 OL5 O O 0 7.029 3.135 23.540 +R5B CL4 CL4 C CH2 0 7.630 3.438 24.823 +R5B CL3 CL3 C CH2 0 7.032 4.726 25.359 +R5B CL2 CL2 C CH2 0 7.190 5.975 24.483 +R5B CL1 CL1 C CH2 0 8.381 6.897 24.752 +R5B CL0 CL0 C CH2 0 8.795 7.826 23.583 +R5B CAK CAK C CR66 0 12.370 10.586 20.713 +R5B CAJ CAJ C CR16 0 11.569 9.435 20.446 +R5B CAB CAB C CR66 0 12.288 11.192 21.978 +R5B CAC CAC C CR66 0 11.411 10.668 22.968 +R5B CAH CAH C CR66 0 10.626 9.533 22.700 +R5B CAI CAI C CR16 0 10.743 8.937 21.380 +R5B CAG CAG C CR6 0 9.732 9.034 23.785 +R5B CA0 CA0 C CR16 0 13.245 11.137 19.757 +R5B CAF CAF C CR16 0 9.745 9.740 25.002 +R5B CAE CAE C CR16 0 10.598 10.835 25.177 +R5B NAD NAD N NRD6 -1 11.364 11.304 24.202 +R5B NAA NAA N NRD6 -1 13.054 12.319 22.268 +R5B CAN CAN C CR16 0 13.862 12.830 21.338 +R5B CAM CAM C CR16 0 13.979 12.248 20.066 +R5B NCL NCL N NRD6 -1 10.977 14.187 23.558 +R5B CCK CCK C CH2 0 10.483 14.267 22.167 +R5B CCJ CCJ C CH2 0 9.749 15.572 21.923 +R5B CCI CCI C CR16 0 8.998 16.070 23.093 +R5B CCG CCG C CH1 0 9.962 14.390 24.651 +R5B CCH CCH C CR16 0 9.080 15.560 24.313 +R5B CCF CCF C CH1 0 10.561 14.288 26.082 +R5B CCE CCE C CH2 0 10.673 15.520 26.973 +R5B CCD CCD C CH2 0 11.195 15.175 28.392 +R5B CCC CCC C CH2 0 12.515 14.410 28.364 +R5B CCB CCB C CH2 0 12.515 13.272 27.377 +R5B NCA NCA N NRD6 -1 11.939 13.672 26.055 +R5B NBL NBL N NRD6 -1 14.263 11.997 24.967 +R5B CBK CBK C CH2 0 14.326 10.502 25.050 +R5B CBJ CBJ C CH2 0 15.404 10.018 25.983 +R5B CBI CBI C CH2 0 16.740 10.711 25.740 +R5B CBG CBG C CH1 0 15.555 12.702 24.643 +R5B CBH CBH C CH2 0 16.593 12.246 25.664 +R5B CBF CBF C CH1 0 15.380 14.249 24.398 +R5B CBE CBE C CH2 0 15.824 15.270 25.442 +R5B CBD CBD C CH2 0 15.610 16.736 24.991 +R5B CBC CBC C CH2 0 14.181 17.007 24.530 +R5B CBB CBB C CH2 0 13.679 15.963 23.568 +R5B NBA NBA N NRD6 -1 13.947 14.579 24.066 +R5B HM23 HM23 H H 0 3.491 -1.109 26.602 +R5B HM22 HM22 H H 0 4.022 0.375 26.628 +R5B HM21 HM21 H H 0 4.956 -0.798 26.102 +R5B HM13 HM13 H H 0 2.128 -1.662 25.063 +R5B HM12 HM12 H H 0 2.622 -1.575 23.568 +R5B HM11 HM11 H H 0 1.642 -0.468 24.152 +R5B HNF HNF H H 0 5.691 1.289 25.103 +R5B HNB HNB H H 0 5.795 3.149 21.528 +R5B HNC HNC H H 0 3.913 1.980 20.876 +R5B HND HND H H 0 2.897 0.478 22.278 +R5B HL51 HL51 H H 0 8.601 3.546 24.713 +R5B HL52 HL52 H H 0 7.479 2.708 25.459 +R5B HL41 HL41 H H 0 7.432 4.907 26.239 +R5B HL42 HL42 H H 0 6.073 4.578 25.505 +R5B HL31 HL31 H H 0 6.375 6.514 24.579 +R5B HL32 HL32 H H 0 7.227 5.699 23.540 +R5B HL21 HL21 H H 0 9.156 6.344 24.997 +R5B HL22 HL22 H H 0 8.159 7.446 25.533 +R5B HL11 HL11 H H 0 7.973 8.162 23.158 +R5B HL12 HL12 H H 0 9.189 7.246 22.895 +R5B HAI HAI H H 0 11.620 9.024 19.604 +R5B HAJ HAJ H H 0 10.234 8.182 21.168 +R5B HAG HAG H H 0 13.325 10.742 18.909 +R5B HAM HAM H H 0 9.160 9.495 25.697 +R5B HAN HAN H H 0 10.638 11.237 26.025 +R5B HAE HAE H H 0 14.363 13.602 21.532 +R5B HAF HAF H H 0 14.559 12.621 19.431 +R5B HBB HBB H H 0 9.886 13.512 21.993 +R5B HCK1 HCK1 H H 0 11.238 14.201 21.555 +R5B HBC HBC H H 0 9.119 15.455 21.185 +R5B HCJ1 HCJ1 H H 0 10.389 16.258 21.654 +R5B HBD HBD H H 0 8.413 16.806 22.976 +R5B HCG HCG H H 0 9.340 13.626 24.565 +R5B HBE HBE H H 0 8.532 15.940 24.988 +R5B HCF HCF H H 0 10.004 13.633 26.572 +R5B HBH HBH H H 0 9.788 15.941 27.053 +R5B HCE1 HCE1 H H 0 11.281 16.167 26.549 +R5B HBI HBI H H 0 10.520 14.637 28.860 +R5B HCD1 HCD1 H H 0 11.316 16.007 28.898 +R5B HBJ HBJ H H 0 12.695 14.056 29.233 +R5B HCC1 HCC1 H H 0 13.224 15.008 28.137 +R5B HBK HBK H H 0 12.003 12.544 27.727 +R5B HCB1 HCB1 H H 0 13.412 12.967 27.250 +R5B HCB HCB H H 0 14.480 10.151 24.172 +R5B HBK1 HBK1 H H 0 13.481 10.174 25.354 +R5B HCC HCC H H 0 15.508 9.076 25.867 +R5B HBJ1 HBJ1 H H 0 15.122 10.176 26.882 +R5B HCD HCD H H 0 17.130 10.382 24.900 +R5B HBI1 HBI1 H H 0 17.360 10.484 26.467 +R5B HBG HBG H H 0 15.827 12.318 23.773 +R5B HCE HCE H H 0 17.464 12.642 25.429 +R5B HBH1 HBH1 H H 0 16.338 12.584 26.552 +R5B HBF HBF H H 0 15.883 14.454 23.571 +R5B HCH HCH H H 0 16.779 15.137 25.634 +R5B HBE1 HBE1 H H 0 15.323 15.110 26.274 +R5B HCI HCI H H 0 16.230 16.939 24.257 +R5B HBD1 HBD1 H H 0 15.827 17.335 25.738 +R5B HCJ HCJ H H 0 14.141 17.860 24.102 +R5B HBC1 HBC1 H H 0 13.600 17.028 25.287 +R5B HCK HCK H H 0 14.110 16.074 22.721 +R5B HBB1 HBB1 H H 0 12.740 16.083 23.436 loop_ _chem_comp_tree.comp_id @@ -141,267 +142,387 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -R5B CM1 n/a NNG START -R5B HM13 CM1 . . -R5B HM12 CM1 . . -R5B HM11 CM1 . . -R5B NNG CM1 CNE . -R5B CM2 NNG HM23 . -R5B HM21 CM2 . . -R5B HM22 CM2 . . -R5B HM23 CM2 . . -R5B CNE NNG CND . -R5B CND CNE CNC . -R5B HND CND . . -R5B CNC CND CNB . -R5B HNC CNC . . -R5B CNB CNC CNA . -R5B HNB CNB . . -R5B CNA CNB OL5 . -R5B CNF CNA HNF . -R5B HNF CNF . . -R5B OL5 CNA CL4 . -R5B CL4 OL5 CL3 . -R5B HL51 CL4 . . -R5B HL52 CL4 . . -R5B CL3 CL4 CL2 . -R5B HL41 CL3 . . -R5B HL42 CL3 . . -R5B CL2 CL3 CL1 . -R5B HL31 CL2 . . -R5B HL32 CL2 . . -R5B CL1 CL2 CL0 . -R5B HL21 CL1 . . -R5B HL22 CL1 . . -R5B CL0 CL1 CAG . -R5B HL11 CL0 . . -R5B HL12 CL0 . . -R5B CAG CL0 CAF . -R5B CAH CAG CAI . -R5B CAI CAH CAJ . -R5B HAJ CAI . . -R5B CAJ CAI HAI . -R5B HAI CAJ . . -R5B CAF CAG CAE . -R5B HAM CAF . . -R5B CAE CAF NAD . -R5B HAN CAE . . -R5B NAD CAE RU . -R5B CAC NAD . . -R5B RU NAD NCA . -R5B NAA RU CAN . -R5B CAB NAA . . -R5B CAN NAA CAM . -R5B HAE CAN . . -R5B CAM CAN CA0 . -R5B HAF CAM . . -R5B CA0 CAM CAK . -R5B HAG CA0 . . -R5B CAK CA0 . . -R5B NBA RU CBF . -R5B CBB NBA CBC . -R5B HCK CBB . . -R5B HBB1 CBB . . -R5B CBC CBB CBD . -R5B HCJ CBC . . -R5B HBC1 CBC . . -R5B CBD CBC CBE . -R5B HCI CBD . . -R5B HBD0 CBD . . -R5B CBE CBD HCH . -R5B HBE0 CBE . . -R5B HCH CBE . . -R5B CBF NBA CBG . -R5B HBF CBF . . -R5B CBG CBF NBL . -R5B HBG CBG . . -R5B CBH CBG CBI . -R5B HCE CBH . . -R5B HBH1 CBH . . -R5B CBI CBH CBJ . -R5B HCD CBI . . -R5B HBI1 CBI . . -R5B CBJ CBI CBK . -R5B HCC CBJ . . -R5B HBJ1 CBJ . . -R5B CBK CBJ HCB . -R5B HBK1 CBK . . -R5B HCB CBK . . -R5B NBL CBG . . -R5B NCA RU CCF . -R5B CCB NCA CCC . -R5B HBK CCB . . -R5B HCB1 CCB . . -R5B CCC CCB CCD . -R5B HBJ CCC . . -R5B HCC1 CCC . . -R5B CCD CCC CCE . -R5B HBI CCD . . -R5B HCD1 CCD . . -R5B CCE CCD HBH . -R5B HCE1 CCE . . -R5B HBH CCE . . -R5B CCF NCA CCG . -R5B HCF CCF . . -R5B CCG CCF CCH . -R5B HCG CCG . . -R5B NCL CCG . . -R5B CCH CCG CCI . -R5B HBE CCH . . -R5B CCI CCH CCJ . -R5B HBD CCI . . -R5B CCJ CCI CCK . -R5B HBC CCJ . . -R5B HCJ1 CCJ . . -R5B CCK CCJ HBB . -R5B HCK1 CCK . . -R5B HBB CCK . END -R5B CNE CNF . ADD -R5B CAK CAJ . ADD -R5B CAK CAB . ADD -R5B CAB CAC . ADD -R5B CAC CAH . ADD -R5B RU NCL . ADD -R5B RU NBL . ADD -R5B NCL CCK . ADD -R5B CCF CCE . ADD -R5B NBL CBK . ADD -R5B CBF CBE . ADD +R5B CM1 n/a NNG START +R5B HM13 CM1 . . +R5B HM12 CM1 . . +R5B HM11 CM1 . . +R5B NNG CM1 CNE . +R5B CM2 NNG HM23 . +R5B HM21 CM2 . . +R5B HM22 CM2 . . +R5B HM23 CM2 . . +R5B CNE NNG CND . +R5B CND CNE CNC . +R5B HND CND . . +R5B CNC CND CNB . +R5B HNC CNC . . +R5B CNB CNC CNA . +R5B HNB CNB . . +R5B CNA CNB OL5 . +R5B CNF CNA HNF . +R5B HNF CNF . . +R5B OL5 CNA CL4 . +R5B CL4 OL5 CL3 . +R5B HL51 CL4 . . +R5B HL52 CL4 . . +R5B CL3 CL4 CL2 . +R5B HL41 CL3 . . +R5B HL42 CL3 . . +R5B CL2 CL3 CL1 . +R5B HL31 CL2 . . +R5B HL32 CL2 . . +R5B CL1 CL2 CL0 . +R5B HL21 CL1 . . +R5B HL22 CL1 . . +R5B CL0 CL1 CAG . +R5B HL11 CL0 . . +R5B HL12 CL0 . . +R5B CAG CL0 CAF . +R5B CAH CAG CAI . +R5B CAI CAH CAJ . +R5B HAJ CAI . . +R5B CAJ CAI HAI . +R5B HAI CAJ . . +R5B CAF CAG CAE . +R5B HAM CAF . . +R5B CAE CAF NAD . +R5B HAN CAE . . +R5B NAD CAE RU . +R5B CAC NAD . . +R5B RU NAD NCA . +R5B NAA RU CAN . +R5B CAB NAA . . +R5B CAN NAA CAM . +R5B HAE CAN . . +R5B CAM CAN CA0 . +R5B HAF CAM . . +R5B CA0 CAM CAK . +R5B HAG CA0 . . +R5B CAK CA0 . . +R5B NBA RU CBF . +R5B CBB NBA CBC . +R5B HCK CBB . . +R5B HBB1 CBB . . +R5B CBC CBB CBD . +R5B HCJ CBC . . +R5B HBC1 CBC . . +R5B CBD CBC CBE . +R5B HCI CBD . . +R5B HBD0 CBD . . +R5B CBE CBD HCH . +R5B HBE0 CBE . . +R5B HCH CBE . . +R5B CBF NBA CBG . +R5B HBF CBF . . +R5B CBG CBF NBL . +R5B HBG CBG . . +R5B CBH CBG CBI . +R5B HCE CBH . . +R5B HBH1 CBH . . +R5B CBI CBH CBJ . +R5B HCD CBI . . +R5B HBI1 CBI . . +R5B CBJ CBI CBK . +R5B HCC CBJ . . +R5B HBJ1 CBJ . . +R5B CBK CBJ HCB . +R5B HBK1 CBK . . +R5B HCB CBK . . +R5B NBL CBG . . +R5B NCA RU CCF . +R5B CCB NCA CCC . +R5B HBK CCB . . +R5B HCB1 CCB . . +R5B CCC CCB CCD . +R5B HBJ CCC . . +R5B HCC1 CCC . . +R5B CCD CCC CCE . +R5B HBI CCD . . +R5B HCD1 CCD . . +R5B CCE CCD HBH . +R5B HCE1 CCE . . +R5B HBH CCE . . +R5B CCF NCA CCG . +R5B HCF CCF . . +R5B CCG CCF CCH . +R5B HCG CCG . . +R5B NCL CCG . . +R5B CCH CCG CCI . +R5B HBE CCH . . +R5B CCI CCH CCJ . +R5B HBD CCI . . +R5B CCJ CCI CCK . +R5B HBC CCJ . . +R5B HCJ1 CCJ . . +R5B CCK CCJ HBB . +R5B HCK1 CCK . . +R5B HBB CCK . END +R5B CNE CNF . ADD +R5B CAK CAJ . ADD +R5B CAK CAB . ADD +R5B CAB CAC . ADD +R5B CAC CAH . ADD +R5B RU NCL . ADD +R5B RU NBL . ADD +R5B NCL CCK . ADD +R5B CCF CCE . ADD +R5B NBL CBK . ADD +R5B CBF CBE . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R5B CM2 C(NC[6a]C)(H)3 +R5B NNG N(C[6a]C[6a]2)(CH3)2 +R5B CM1 C(NC[6a]C)(H)3 +R5B CNE C[6a](C[6a]C[6a]H)2(NCC){1|C<3>,1|H<1>,1|O<2>} +R5B CNF C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +R5B CNA C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|H<1>,1|N<3>} +R5B CNB C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +R5B CNC C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|N<3>,1|O<2>} +R5B CND C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +R5B OL5 O(C[6a]C[6a]2)(CCHH) +R5B CL4 C(OC[6a])(CCHH)(H)2 +R5B CL3 C(CCHH)(CHHO)(H)2 +R5B CL2 C(CCHH)2(H)2 +R5B CL1 C(CC[6]HH)(CCHH)(H)2 +R5B CL0 C(C[6]C[6,6a]C[6])(CCHH)(H)2 +R5B CAK C[6,6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(C[6]C[6]H){1|N<2>,2|C<3>,2|H<1>} +R5B CAJ C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +R5B CAB C[6,6a](C[6,6a]C[6,6a]N[6])(C[6,6a]C[6a]C[6])(N[6]C[6]){3|H<1>,4|C<3>} +R5B CAC C[6,6a](C[6,6a]C[6,6a]N[6])(C[6,6a]C[6a]C[6])(N[6]C[6]){1|C<4>,2|H<1>,4|C<3>} +R5B CAH C[6,6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(C[6]C[6]C){1|N<2>,2|C<3>,2|H<1>} +R5B CAI C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6,6a]H)(H){1|C<4>,1|N<2>,3|C<3>} +R5B CAG C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCHH){1|N<2>,2|C<3>,2|H<1>} +R5B CA0 C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(H){1|N<2>,2|C<3>,2|H<1>} +R5B CAF C[6](C[6]C[6,6a]C)(C[6]N[6]H)(H){2|C<3>} +R5B CAE C[6](N[6]C[6,6a])(C[6]C[6]H)(H){1|C<4>,2|C<3>} +R5B NAD N[6](C[6,6a]C[6,6a]2)(C[6]C[6]H){1|H<1>,1|N<2>,3|C<3>} +R5B NAA N[6](C[6,6a]C[6,6a]2)(C[6]C[6]H){1|H<1>,1|N<2>,3|C<3>} +R5B CAN C[6](N[6]C[6,6a])(C[6]C[6]H)(H){1|H<1>,2|C<3>} +R5B CAM C[6](C[6]C[6,6a]H)(C[6]N[6]H)(H){2|C<3>} +R5B NCL N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>} +R5B CCK C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +R5B CCJ C[6](C[6]N[6]HH)(C[6]C[6]H)(H)2{1|C<4>,1|H<1>} +R5B CCI C[6](C[6]C[6]HH)(C[6]C[6]H)(H){1|C<4>,1|N<2>,3|H<1>} +R5B CCG C[6](C[6]C[6]N[6]H)(C[6]C[6]H)(N[6]C[6])(H){3|C<4>,5|H<1>} +R5B CCH C[6](C[6]C[6]N[6]H)(C[6]C[6]H)(H){1|N<2>,2|C<4>,3|H<1>} +R5B CCF C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){1|C<3>,2|C<4>,5|H<1>} +R5B CCE C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,3|H<1>} +R5B CCD C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +R5B CCC C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +R5B CCB C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +R5B NCA N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,5|H<1>} +R5B NBL N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} +R5B CBK C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +R5B CBJ C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +R5B CBI C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +R5B CBG C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} +R5B CBH C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} +R5B CBF C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} +R5B CBE C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} +R5B CBD C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +R5B CBC C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +R5B CBB C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +R5B NBA N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} +R5B HM23 H(CHHN) +R5B HM22 H(CHHN) +R5B HM21 H(CHHN) +R5B HM13 H(CHHN) +R5B HM12 H(CHHN) +R5B HM11 H(CHHN) +R5B HNF H(C[6a]C[6a]2) +R5B HNB H(C[6a]C[6a]2) +R5B HNC H(C[6a]C[6a]2) +R5B HND H(C[6a]C[6a]2) +R5B HL51 H(CCHO) +R5B HL52 H(CCHO) +R5B HL41 H(CCCH) +R5B HL42 H(CCCH) +R5B HL31 H(CCCH) +R5B HL32 H(CCCH) +R5B HL21 H(CCCH) +R5B HL22 H(CCCH) +R5B HL11 H(CC[6]CH) +R5B HL12 H(CC[6]CH) +R5B HAI H(C[6a]C[6,6a]C[6a]) +R5B HAJ H(C[6a]C[6,6a]C[6a]) +R5B HAG H(C[6]C[6,6a]C[6]) +R5B HAM H(C[6]C[6]2) +R5B HAN H(C[6]C[6]N[6]) +R5B HAE H(C[6]C[6]N[6]) +R5B HAF H(C[6]C[6]2) +R5B HBB H(C[6]C[6]N[6]H) +R5B HCK1 H(C[6]C[6]N[6]H) +R5B HBC H(C[6]C[6]2H) +R5B HCJ1 H(C[6]C[6]2H) +R5B HBD H(C[6]C[6]2) +R5B HCG H(C[6]C[6]2N[6]) +R5B HBE H(C[6]C[6]2) +R5B HCF H(C[6]C[6]2N[6]) +R5B HBH H(C[6]C[6]2H) +R5B HCE1 H(C[6]C[6]2H) +R5B HBI H(C[6]C[6]2H) +R5B HCD1 H(C[6]C[6]2H) +R5B HBJ H(C[6]C[6]2H) +R5B HCC1 H(C[6]C[6]2H) +R5B HBK H(C[6]C[6]N[6]H) +R5B HCB1 H(C[6]C[6]N[6]H) +R5B HCB H(C[6]C[6]N[6]H) +R5B HBK1 H(C[6]C[6]N[6]H) +R5B HCC H(C[6]C[6]2H) +R5B HBJ1 H(C[6]C[6]2H) +R5B HCD H(C[6]C[6]2H) +R5B HBI1 H(C[6]C[6]2H) +R5B HBG H(C[6]C[6]2N[6]) +R5B HCE H(C[6]C[6]2H) +R5B HBH1 H(C[6]C[6]2H) +R5B HBF H(C[6]C[6]2N[6]) +R5B HCH H(C[6]C[6]2H) +R5B HBE1 H(C[6]C[6]2H) +R5B HCI H(C[6]C[6]2H) +R5B HBD1 H(C[6]C[6]2H) +R5B HCJ H(C[6]C[6]2H) +R5B HBC1 H(C[6]C[6]2H) +R5B HCK H(C[6]C[6]N[6]H) +R5B HBB1 H(C[6]C[6]N[6]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R5B CM2 NNG single 1.466 0.020 1.466 0.020 -R5B HM23 CM2 single 1.089 0.010 0.989 0.005 -R5B HM22 CM2 single 1.089 0.010 0.989 0.005 -R5B HM21 CM2 single 1.089 0.010 0.989 0.005 -R5B NNG CM1 single 1.465 0.020 1.465 0.020 -R5B CNE NNG single 1.397 0.020 1.397 0.020 -R5B HM13 CM1 single 1.089 0.010 0.989 0.005 -R5B HM12 CM1 single 1.089 0.010 0.989 0.005 -R5B HM11 CM1 single 1.089 0.010 0.989 0.005 -R5B CNE CNF single 1.388 0.020 1.388 0.020 -R5B CND CNE double 1.389 0.020 1.389 0.020 -R5B CNF CNA double 1.386 0.020 1.386 0.020 -R5B HNF CNF single 1.082 0.013 0.975 0.010 -R5B CNA CNB single 1.387 0.020 1.387 0.020 -R5B OL5 CNA single 1.359 0.020 1.359 0.020 -R5B CNB CNC double 1.383 0.020 1.383 0.020 -R5B HNB CNB single 1.082 0.013 0.975 0.010 -R5B CNC CND single 1.381 0.020 1.381 0.020 -R5B HNC CNC single 1.082 0.013 0.975 0.010 -R5B HND CND single 1.082 0.013 0.975 0.010 -R5B CL4 OL5 single 1.429 0.020 1.429 0.020 -R5B CL3 CL4 single 1.529 0.020 1.529 0.020 -R5B HL51 CL4 single 1.089 0.010 0.989 0.005 -R5B HL52 CL4 single 1.089 0.010 0.989 0.005 -R5B CL2 CL3 single 1.530 0.020 1.530 0.020 -R5B HL41 CL3 single 1.089 0.010 0.989 0.005 -R5B HL42 CL3 single 1.089 0.010 0.989 0.005 -R5B CL1 CL2 single 1.530 0.020 1.530 0.020 -R5B HL31 CL2 single 1.089 0.010 0.989 0.005 -R5B HL32 CL2 single 1.089 0.010 0.989 0.005 -R5B CL0 CL1 single 1.529 0.020 1.529 0.020 -R5B HL21 CL1 single 1.089 0.010 0.989 0.005 -R5B HL22 CL1 single 1.089 0.010 0.989 0.005 -R5B CAG CL0 single 1.505 0.020 1.505 0.020 -R5B HL11 CL0 single 1.089 0.010 0.989 0.005 -R5B HL12 CL0 single 1.089 0.010 0.989 0.005 -R5B CAK CAJ single 1.459 0.020 1.459 0.020 -R5B CAK CAB single 1.469 0.020 1.469 0.020 -R5B CAK CA0 double 1.389 0.020 1.389 0.020 -R5B CAJ CAI double 1.355 0.020 1.355 0.020 -R5B HAI CAJ single 1.082 0.013 0.975 0.010 -R5B CAB CAC double 1.323 0.020 1.323 0.020 -R5B CAB NAA single 1.396 0.020 1.396 0.020 -R5B CAC CAH single 1.470 0.020 1.470 0.020 -R5B CAC NAD single 1.397 0.020 1.397 0.020 -R5B CAI CAH single 1.458 0.020 1.458 0.020 -R5B CAH CAG double 1.389 0.020 1.389 0.020 -R5B HAJ CAI single 1.082 0.013 0.975 0.010 -R5B CAF CAG single 1.411 0.020 1.411 0.020 -R5B CA0 CAM single 1.411 0.020 1.411 0.020 -R5B HAG CA0 single 1.082 0.013 0.975 0.010 -R5B CAE CAF double 1.346 0.020 1.346 0.020 -R5B HAM CAF single 1.082 0.013 0.975 0.010 -R5B NAD CAE single 1.389 0.020 1.389 0.020 -R5B HAN CAE single 1.082 0.013 0.975 0.010 -R5B RU NAD single 2.030 0.020 2.030 0.020 -R5B CAN NAA single 1.388 0.020 1.388 0.020 -R5B NAA RU single 2.031 0.020 2.031 0.020 -R5B CAM CAN double 1.346 0.020 1.346 0.020 -R5B HAE CAN single 1.082 0.013 0.975 0.010 -R5B HAF CAM single 1.082 0.013 0.975 0.010 -R5B RU NCL single 2.122 0.020 2.122 0.020 -R5B NCA RU single 2.118 0.020 2.118 0.020 -R5B RU NBL single 2.123 0.020 2.123 0.020 -R5B NBA RU single 2.119 0.020 2.119 0.020 -R5B NCL CCK single 1.463 0.020 1.463 0.020 -R5B NCL CCG single 1.496 0.020 1.496 0.020 -R5B CCK CCJ single 1.536 0.020 1.536 0.020 -R5B HBB CCK single 1.089 0.010 0.989 0.005 -R5B HCK1 CCK single 1.089 0.010 0.989 0.005 -R5B CCJ CCI single 1.531 0.020 1.531 0.020 -R5B HBC CCJ single 1.089 0.010 0.989 0.005 -R5B HCJ1 CCJ single 1.089 0.010 0.989 0.005 -R5B CCI CCH double 1.542 0.020 1.542 0.020 -R5B HBD CCI single 1.082 0.013 0.975 0.010 -R5B CCH CCG single 1.520 0.020 1.520 0.020 -R5B CCG CCF single 1.489 0.020 1.489 0.020 -R5B HCG CCG single 1.089 0.010 0.989 0.005 -R5B HBE CCH single 1.082 0.013 0.975 0.010 -R5B CCF CCE single 1.521 0.020 1.521 0.020 -R5B CCF NCA single 1.493 0.020 1.493 0.020 -R5B HCF CCF single 1.089 0.010 0.989 0.005 -R5B CCE CCD single 1.543 0.020 1.543 0.020 -R5B HBH CCE single 1.089 0.010 0.989 0.005 -R5B HCE1 CCE single 1.089 0.010 0.989 0.005 -R5B CCD CCC single 1.530 0.020 1.530 0.020 -R5B HBI CCD single 1.089 0.010 0.989 0.005 -R5B HCD1 CCD single 1.089 0.010 0.989 0.005 -R5B CCC CCB single 1.534 0.020 1.534 0.020 -R5B HBJ CCC single 1.089 0.010 0.989 0.005 -R5B HCC1 CCC single 1.089 0.010 0.989 0.005 -R5B CCB NCA single 1.463 0.020 1.463 0.020 -R5B HBK CCB single 1.089 0.010 0.989 0.005 -R5B HCB1 CCB single 1.089 0.010 0.989 0.005 -R5B NBL CBK single 1.464 0.020 1.464 0.020 -R5B NBL CBG single 1.493 0.020 1.493 0.020 -R5B CBK CBJ single 1.534 0.020 1.534 0.020 -R5B HCB CBK single 1.089 0.010 0.989 0.005 -R5B HBK1 CBK single 1.089 0.010 0.989 0.005 -R5B CBJ CBI single 1.530 0.020 1.530 0.020 -R5B HCC CBJ single 1.089 0.010 0.989 0.005 -R5B HBJ1 CBJ single 1.089 0.010 0.989 0.005 -R5B CBI CBH single 1.541 0.020 1.541 0.020 -R5B HCD CBI single 1.089 0.010 0.989 0.005 -R5B HBI1 CBI single 1.089 0.010 0.989 0.005 -R5B CBH CBG single 1.520 0.020 1.520 0.020 -R5B CBG CBF single 1.491 0.020 1.491 0.020 -R5B HBG CBG single 1.089 0.010 0.989 0.005 -R5B HCE CBH single 1.089 0.010 0.989 0.005 -R5B HBH1 CBH single 1.089 0.010 0.989 0.005 -R5B CBF CBE single 1.503 0.020 1.503 0.020 -R5B CBF NBA single 1.499 0.020 1.499 0.020 -R5B HBF CBF single 1.089 0.010 0.989 0.005 -R5B CBE CBD single 1.324 0.020 1.324 0.020 -R5B HCH CBE single 1.089 0.010 0.989 0.005 -R5B CBD CBC single 1.502 0.020 1.502 0.020 -R5B HCI CBD single 1.089 0.010 0.989 0.005 -R5B CBC CBB single 1.526 0.020 1.526 0.020 -R5B HCJ CBC single 1.089 0.010 0.989 0.005 -R5B HBC1 CBC single 1.089 0.010 0.989 0.005 -R5B CBB NBA single 1.457 0.020 1.457 0.020 -R5B HCK CBB single 1.089 0.010 0.989 0.005 -R5B HBB1 CBB single 1.089 0.010 0.989 0.005 -R5B HBE0 CBE single 1.089 0.010 0.989 0.005 -R5B HBD0 CBD single 1.089 0.010 0.989 0.005 +R5B NAD RU SINGLE n 2.07 0.06 2.07 0.06 +R5B NAA RU SINGLE n 2.07 0.06 2.07 0.06 +R5B RU NCL SINGLE n 2.07 0.06 2.07 0.06 +R5B RU NCA SINGLE n 2.07 0.06 2.07 0.06 +R5B RU NBL SINGLE n 2.07 0.06 2.07 0.06 +R5B RU NBA SINGLE n 2.07 0.06 2.07 0.06 +R5B CM2 NNG SINGLE n 1.448 0.0137 1.448 0.0137 +R5B NNG CM1 SINGLE n 1.448 0.0137 1.448 0.0137 +R5B NNG CNE SINGLE n 1.373 0.0114 1.373 0.0114 +R5B CNE CNF DOUBLE y 1.405 0.0100 1.405 0.0100 +R5B CNE CND SINGLE y 1.405 0.0126 1.405 0.0126 +R5B CNF CNA SINGLE y 1.389 0.0100 1.389 0.0100 +R5B CNA CNB DOUBLE y 1.385 0.0121 1.385 0.0121 +R5B CNA OL5 SINGLE n 1.372 0.0112 1.372 0.0112 +R5B CNB CNC SINGLE y 1.379 0.0110 1.379 0.0110 +R5B CNC CND DOUBLE y 1.384 0.0100 1.384 0.0100 +R5B OL5 CL4 SINGLE n 1.439 0.0123 1.439 0.0123 +R5B CL4 CL3 SINGLE n 1.504 0.0190 1.504 0.0190 +R5B CL3 CL2 SINGLE n 1.526 0.0107 1.526 0.0107 +R5B CL2 CL1 SINGLE n 1.525 0.0100 1.525 0.0100 +R5B CL1 CL0 SINGLE n 1.522 0.0200 1.522 0.0200 +R5B CL0 CAG SINGLE n 1.505 0.0170 1.505 0.0170 +R5B CAK CAJ SINGLE y 1.431 0.0129 1.431 0.0129 +R5B CAK CAB SINGLE y 1.404 0.0146 1.404 0.0146 +R5B CAK CA0 DOUBLE n 1.403 0.0133 1.403 0.0133 +R5B CAJ CAI DOUBLE y 1.344 0.0164 1.344 0.0164 +R5B CAB CAC DOUBLE y 1.407 0.0200 1.407 0.0200 +R5B CAB NAA SINGLE n 1.368 0.0200 1.368 0.0200 +R5B CAC CAH SINGLE y 1.398 0.0113 1.398 0.0113 +R5B CAC NAD SINGLE n 1.368 0.0200 1.368 0.0200 +R5B CAH CAI SINGLE y 1.432 0.0169 1.432 0.0169 +R5B CAH CAG DOUBLE n 1.429 0.0200 1.429 0.0200 +R5B CAG CAF SINGLE n 1.388 0.0156 1.388 0.0156 +R5B CA0 CAM SINGLE n 1.360 0.0140 1.360 0.0140 +R5B CAF CAE DOUBLE n 1.400 0.0114 1.400 0.0114 +R5B CAE NAD SINGLE n 1.320 0.0152 1.320 0.0152 +R5B NAA CAN SINGLE n 1.320 0.0152 1.320 0.0152 +R5B CAN CAM DOUBLE n 1.400 0.0114 1.400 0.0114 +R5B NCL CCK SINGLE n 1.447 0.0200 1.447 0.0200 +R5B NCL CCG SINGLE n 1.467 0.0200 1.467 0.0200 +R5B CCK CCJ SINGLE n 1.507 0.0128 1.507 0.0128 +R5B CCJ CCI SINGLE n 1.457 0.0200 1.457 0.0200 +R5B CCI CCH DOUBLE n 1.321 0.0100 1.321 0.0100 +R5B CCG CCH SINGLE n 1.495 0.0100 1.495 0.0100 +R5B CCG CCF SINGLE n 1.532 0.0131 1.532 0.0131 +R5B CCF CCE SINGLE n 1.513 0.0111 1.513 0.0111 +R5B CCF NCA SINGLE n 1.467 0.0200 1.467 0.0200 +R5B CCE CCD SINGLE n 1.524 0.0198 1.524 0.0198 +R5B CCD CCC SINGLE n 1.518 0.0119 1.518 0.0119 +R5B CCC CCB SINGLE n 1.501 0.0100 1.501 0.0100 +R5B CCB NCA SINGLE n 1.463 0.0200 1.463 0.0200 +R5B NBL CBK SINGLE n 1.463 0.0200 1.463 0.0200 +R5B NBL CBG SINGLE n 1.467 0.0200 1.467 0.0200 +R5B CBK CBJ SINGLE n 1.501 0.0100 1.501 0.0100 +R5B CBJ CBI SINGLE n 1.518 0.0119 1.518 0.0119 +R5B CBI CBH SINGLE n 1.524 0.0198 1.524 0.0198 +R5B CBG CBH SINGLE n 1.513 0.0111 1.513 0.0111 +R5B CBG CBF SINGLE n 1.536 0.0170 1.536 0.0170 +R5B CBF CBE SINGLE n 1.513 0.0111 1.513 0.0111 +R5B CBF NBA SINGLE n 1.467 0.0200 1.467 0.0200 +R5B CBE CBD SINGLE n 1.524 0.0198 1.524 0.0198 +R5B CBD CBC SINGLE n 1.518 0.0119 1.518 0.0119 +R5B CBC CBB SINGLE n 1.501 0.0100 1.501 0.0100 +R5B CBB NBA SINGLE n 1.463 0.0200 1.463 0.0200 +R5B CM2 HM23 SINGLE n 1.092 0.0100 0.973 0.0189 +R5B CM2 HM22 SINGLE n 1.092 0.0100 0.973 0.0189 +R5B CM2 HM21 SINGLE n 1.092 0.0100 0.973 0.0189 +R5B CM1 HM13 SINGLE n 1.092 0.0100 0.973 0.0189 +R5B CM1 HM12 SINGLE n 1.092 0.0100 0.973 0.0189 +R5B CM1 HM11 SINGLE n 1.092 0.0100 0.973 0.0189 +R5B CNF HNF SINGLE n 1.085 0.0150 0.941 0.0160 +R5B CNB HNB SINGLE n 1.085 0.0150 0.945 0.0200 +R5B CNC HNC SINGLE n 1.085 0.0150 0.941 0.0137 +R5B CND HND SINGLE n 1.085 0.0150 0.942 0.0189 +R5B CL4 HL51 SINGLE n 1.092 0.0100 0.983 0.0200 +R5B CL4 HL52 SINGLE n 1.092 0.0100 0.983 0.0200 +R5B CL3 HL41 SINGLE n 1.092 0.0100 0.982 0.0161 +R5B CL3 HL42 SINGLE n 1.092 0.0100 0.982 0.0161 +R5B CL2 HL31 SINGLE n 1.092 0.0100 0.982 0.0163 +R5B CL2 HL32 SINGLE n 1.092 0.0100 0.982 0.0163 +R5B CL1 HL21 SINGLE n 1.092 0.0100 0.982 0.0161 +R5B CL1 HL22 SINGLE n 1.092 0.0100 0.982 0.0161 +R5B CL0 HL11 SINGLE n 1.092 0.0100 0.984 0.0103 +R5B CL0 HL12 SINGLE n 1.092 0.0100 0.984 0.0103 +R5B CAJ HAI SINGLE n 1.085 0.0150 0.938 0.0161 +R5B CAI HAJ SINGLE n 1.085 0.0150 0.938 0.0161 +R5B CA0 HAG SINGLE n 1.085 0.0150 0.939 0.0163 +R5B CAF HAM SINGLE n 1.085 0.0150 0.942 0.0100 +R5B CAE HAN SINGLE n 1.085 0.0150 0.941 0.0103 +R5B CAN HAE SINGLE n 1.085 0.0150 0.941 0.0103 +R5B CAM HAF SINGLE n 1.085 0.0150 0.938 0.0165 +R5B CCK HBB SINGLE n 1.092 0.0100 0.977 0.0200 +R5B CCK HCK1 SINGLE n 1.092 0.0100 0.977 0.0200 +R5B CCJ HBC SINGLE n 1.092 0.0100 0.977 0.0200 +R5B CCJ HCJ1 SINGLE n 1.092 0.0100 0.977 0.0200 +R5B CCI HBD SINGLE n 1.085 0.0150 0.947 0.0200 +R5B CCG HCG SINGLE n 1.092 0.0100 0.988 0.0200 +R5B CCH HBE SINGLE n 1.085 0.0150 0.948 0.0129 +R5B CCF HCF SINGLE n 1.092 0.0100 0.987 0.0177 +R5B CCE HBH SINGLE n 1.092 0.0100 0.984 0.0100 +R5B CCE HCE1 SINGLE n 1.092 0.0100 0.984 0.0100 +R5B CCD HBI SINGLE n 1.092 0.0100 0.982 0.0118 +R5B CCD HCD1 SINGLE n 1.092 0.0100 0.982 0.0118 +R5B CCC HBJ SINGLE n 1.092 0.0100 0.955 0.0164 +R5B CCC HCC1 SINGLE n 1.092 0.0100 0.955 0.0164 +R5B CCB HBK SINGLE n 1.092 0.0100 0.957 0.0111 +R5B CCB HCB1 SINGLE n 1.092 0.0100 0.957 0.0111 +R5B CBK HCB SINGLE n 1.092 0.0100 0.957 0.0111 +R5B CBK HBK1 SINGLE n 1.092 0.0100 0.957 0.0111 +R5B CBJ HCC SINGLE n 1.092 0.0100 0.955 0.0164 +R5B CBJ HBJ1 SINGLE n 1.092 0.0100 0.955 0.0164 +R5B CBI HCD SINGLE n 1.092 0.0100 0.982 0.0118 +R5B CBI HBI1 SINGLE n 1.092 0.0100 0.982 0.0118 +R5B CBG HBG SINGLE n 1.092 0.0100 0.987 0.0177 +R5B CBH HCE SINGLE n 1.092 0.0100 0.984 0.0100 +R5B CBH HBH1 SINGLE n 1.092 0.0100 0.984 0.0100 +R5B CBF HBF SINGLE n 1.092 0.0100 0.987 0.0177 +R5B CBE HCH SINGLE n 1.092 0.0100 0.984 0.0100 +R5B CBE HBE1 SINGLE n 1.092 0.0100 0.984 0.0100 +R5B CBD HCI SINGLE n 1.092 0.0100 0.982 0.0118 +R5B CBD HBD1 SINGLE n 1.092 0.0100 0.982 0.0118 +R5B CBC HCJ SINGLE n 1.092 0.0100 0.955 0.0164 +R5B CBC HBC1 SINGLE n 1.092 0.0100 0.955 0.0164 +R5B CBB HCK SINGLE n 1.092 0.0100 0.957 0.0111 +R5B CBB HBB1 SINGLE n 1.092 0.0100 0.957 0.0111 loop_ _chem_comp_angle.comp_id @@ -410,253 +531,253 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -R5B HM13 CM1 HM12 109.491 3.000 -R5B HM13 CM1 HM11 109.485 3.000 -R5B HM12 CM1 HM11 109.404 3.000 -R5B HM13 CM1 NNG 109.484 3.000 -R5B HM12 CM1 NNG 109.491 3.000 -R5B HM11 CM1 NNG 109.472 3.000 -R5B CM1 NNG CM2 120.027 3.000 -R5B CM1 NNG CNE 120.013 3.000 -R5B CM2 NNG CNE 119.960 3.000 -R5B NNG CM2 HM21 109.429 3.000 -R5B NNG CM2 HM22 109.493 3.000 -R5B NNG CM2 HM23 109.433 3.000 -R5B HM21 CM2 HM22 109.543 3.000 -R5B HM21 CM2 HM23 109.467 3.000 -R5B HM22 CM2 HM23 109.462 3.000 -R5B NNG CNE CND 120.066 3.000 -R5B NNG CNE CNF 120.003 3.000 -R5B CND CNE CNF 119.930 3.000 -R5B CNE CND HND 119.971 3.000 -R5B CNE CND CNC 120.082 3.000 -R5B HND CND CNC 119.947 3.000 -R5B CND CNC HNC 120.005 3.000 -R5B CND CNC CNB 120.054 3.000 -R5B HNC CNC CNB 119.940 3.000 -R5B CNC CNB HNB 119.899 3.000 -R5B CNC CNB CNA 120.120 3.000 -R5B HNB CNB CNA 119.980 3.000 -R5B CNB CNA CNF 119.971 3.000 -R5B CNB CNA OL5 120.005 3.000 -R5B CNF CNA OL5 120.024 3.000 -R5B CNA CNF HNF 120.102 3.000 -R5B CNA CNF CNE 119.839 3.000 -R5B HNF CNF CNE 120.057 3.000 -R5B CNA OL5 CL4 106.833 3.000 -R5B OL5 CL4 HL51 109.398 3.000 -R5B OL5 CL4 HL52 109.483 3.000 -R5B OL5 CL4 CL3 109.482 3.000 -R5B HL51 CL4 HL52 109.469 3.000 -R5B HL51 CL4 CL3 109.496 3.000 -R5B HL52 CL4 CL3 109.500 3.000 -R5B CL4 CL3 HL41 109.512 3.000 -R5B CL4 CL3 HL42 109.475 3.000 -R5B CL4 CL3 CL2 109.492 3.000 -R5B HL41 CL3 HL42 109.463 3.000 -R5B HL41 CL3 CL2 109.462 3.000 -R5B HL42 CL3 CL2 109.424 3.000 -R5B CL3 CL2 HL31 109.462 3.000 -R5B CL3 CL2 HL32 109.424 3.000 -R5B CL3 CL2 CL1 109.530 3.000 -R5B HL31 CL2 HL32 109.463 3.000 -R5B HL31 CL2 CL1 109.515 3.000 -R5B HL32 CL2 CL1 109.434 3.000 -R5B CL2 CL1 HL21 109.462 3.000 -R5B CL2 CL1 HL22 109.404 3.000 -R5B CL2 CL1 CL0 109.519 3.000 -R5B HL21 CL1 HL22 109.424 3.000 -R5B HL21 CL1 CL0 109.493 3.000 -R5B HL22 CL1 CL0 109.525 3.000 -R5B CL1 CL0 HL11 109.493 3.000 -R5B CL1 CL0 HL12 109.486 3.000 -R5B CL1 CL0 CAG 109.515 3.000 -R5B HL11 CL0 HL12 109.415 3.000 -R5B HL11 CL0 CAG 109.452 3.000 -R5B HL12 CL0 CAG 109.466 3.000 -R5B CL0 CAG CAH 120.265 3.000 -R5B CL0 CAG CAF 120.167 3.000 -R5B CAH CAG CAF 119.569 3.000 -R5B CAG CAH CAI 122.367 3.000 -R5B CAG CAH CAC 118.175 3.000 -R5B CAI CAH CAC 119.459 3.000 -R5B CAH CAI HAJ 119.963 3.000 -R5B CAH CAI CAJ 120.085 3.000 -R5B HAJ CAI CAJ 119.952 3.000 -R5B CAI CAJ HAI 120.063 3.000 -R5B CAI CAJ CAK 119.995 3.000 -R5B HAI CAJ CAK 119.943 3.000 -R5B CAG CAF HAM 119.197 3.000 -R5B CAG CAF CAE 121.807 3.000 -R5B HAM CAF CAE 118.996 3.000 -R5B CAF CAE HAN 119.237 3.000 -R5B CAF CAE NAD 121.441 3.000 -R5B HAN CAE NAD 119.322 3.000 -R5B CAE NAD CAC 119.469 3.000 -R5B CAE NAD RU 132.553 3.000 -R5B CAC NAD RU 107.978 3.000 -R5B NAD CAC CAB 119.963 3.000 -R5B NAD CAC CAH 119.536 3.000 -R5B CAB CAC CAH 120.501 3.000 -R5B NAD RU NAA 84.083 3.000 -R5B NAD RU NBA 94.792 3.000 -R5B NAD RU NCA 95.278 3.000 -R5B NAD RU NCL 92.939 3.000 -R5B NAD RU NBL 170.116 3.000 -R5B NAA RU NBA 94.290 3.000 -R5B NAA RU NCA 95.129 3.000 -R5B NBA RU NCA 166.857 3.000 -R5B NCL RU NBL 91.750 3.000 -R5B NAA RU NCL 170.533 3.000 -R5B NBA RU NCL 94.914 3.000 -R5B NCA RU NCL 76.157 3.000 -R5B NAA RU NBL 92.602 3.000 -R5B NBA RU NBL 76.130 3.000 -R5B NCA RU NBL 94.290 3.000 -R5B RU NAA CAB 107.966 3.000 -R5B RU NAA CAN 132.482 3.000 -R5B CAB NAA CAN 119.552 3.000 -R5B NAA CAB CAK 119.485 3.000 -R5B NAA CAB CAC 120.005 3.000 -R5B CAK CAB CAC 120.510 3.000 -R5B NAA CAN HAE 119.378 3.000 -R5B NAA CAN CAM 121.424 3.000 -R5B HAE CAN CAM 119.198 3.000 -R5B CAN CAM HAF 119.010 3.000 -R5B CAN CAM CA0 121.799 3.000 -R5B HAF CAM CA0 119.190 3.000 -R5B CAM CA0 HAG 120.185 3.000 -R5B CAM CA0 CAK 119.524 3.000 -R5B HAG CA0 CAK 120.291 3.000 -R5B CA0 CAK CAJ 122.334 3.000 -R5B CA0 CAK CAB 118.215 3.000 -R5B CAJ CAK CAB 119.451 3.000 -R5B RU NBA CBB 109.412 3.000 -R5B RU NBA CBF 104.244 3.000 -R5B CBB NBA CBF 103.987 3.000 -R5B NBA CBB HCK 109.056 3.000 -R5B NBA CBB HBB1 109.274 3.000 -R5B NBA CBB CBC 111.529 3.000 -R5B HCK CBB HBB1 108.908 3.000 -R5B HCK CBB CBC 108.926 3.000 -R5B HBB1 CBB CBC 109.107 3.000 -R5B CBB CBC HCJ 108.428 3.000 -R5B CBB CBC HBC1 108.576 3.000 -R5B CBB CBC CBD 114.704 3.000 -R5B HCJ CBC HBC1 107.946 3.000 -R5B HCJ CBC CBD 108.357 3.000 -R5B HBC1 CBC CBD 108.638 3.000 -R5B CBC CBD HCI 119.353 3.000 -R5B CBC CBD HBD0 109.470 3.000 -R5B CBC CBD CBE 120.538 3.000 -R5B HCI CBD HBD0 107.900 3.000 -R5B HCI CBD CBE 120.109 3.000 -R5B HBD0 CBD CBE 109.470 3.000 -R5B CBD CBE HBE0 109.470 3.000 -R5B CBD CBE HCH 123.770 3.000 -R5B CBD CBE CBF 113.368 3.000 -R5B HBE0 CBE HCH 107.900 3.000 -R5B HBE0 CBE CBF 109.470 3.000 -R5B HCH CBE CBF 122.862 3.000 -R5B NBA CBF HBF 107.676 3.000 -R5B NBA CBF CBG 111.869 3.000 -R5B NBA CBF CBE 104.365 3.000 -R5B HBF CBF CBG 107.178 3.000 -R5B HBF CBF CBE 107.651 3.000 -R5B CBG CBF CBE 117.678 3.000 -R5B CBF CBG HBG 105.586 3.000 -R5B CBF CBG CBH 118.203 3.000 -R5B CBF CBG NBL 112.289 3.000 -R5B HBG CBG CBH 105.851 3.000 -R5B HBG CBG NBL 105.879 3.000 -R5B CBH CBG NBL 108.121 3.000 -R5B CBG CBH HCE 109.626 3.000 -R5B CBG CBH HBH1 109.502 3.000 -R5B CBG CBH CBI 106.097 3.000 -R5B HCE CBH HBH1 111.156 3.000 -R5B HCE CBH CBI 110.197 3.000 -R5B HBH1 CBH CBI 110.132 3.000 -R5B CBH CBI HCD 109.363 3.000 -R5B CBH CBI HBI1 109.567 3.000 -R5B CBH CBI CBJ 109.754 3.000 -R5B HCD CBI HBI1 109.415 3.000 -R5B HCD CBI CBJ 109.316 3.000 -R5B HBI1 CBI CBJ 109.412 3.000 -R5B CBI CBJ HCC 109.092 3.000 -R5B CBI CBJ HBJ1 109.174 3.000 -R5B CBI CBJ CBK 111.288 3.000 -R5B HCC CBJ HBJ1 108.901 3.000 -R5B HCC CBJ CBK 109.100 3.000 -R5B HBJ1 CBJ CBK 109.250 3.000 -R5B CBJ CBK HBK1 109.728 3.000 -R5B CBJ CBK HCB 109.675 3.000 -R5B CBJ CBK NBL 108.415 3.000 -R5B HBK1 CBK HCB 109.812 3.000 -R5B HBK1 CBK NBL 109.578 3.000 -R5B HCB CBK NBL 109.611 3.000 -R5B CBG NBL RU 103.648 3.000 -R5B CBG NBL CBK 103.483 3.000 -R5B RU NBL CBK 108.831 3.000 -R5B RU NCA CCB 109.449 3.000 -R5B RU NCA CCF 104.086 3.000 -R5B CCB NCA CCF 103.403 3.000 -R5B NCA CCB HBK 109.528 3.000 -R5B NCA CCB HCB1 109.664 3.000 -R5B NCA CCB CCC 108.307 3.000 -R5B HBK CCB HCB1 109.858 3.000 -R5B HBK CCB CCC 109.702 3.000 -R5B HCB1 CCB CCC 109.758 3.000 -R5B CCB CCC HBJ 109.080 3.000 -R5B CCB CCC HCC1 109.187 3.000 -R5B CCB CCC CCD 111.554 3.000 -R5B HBJ CCC HCC1 108.783 3.000 -R5B HBJ CCC CCD 109.025 3.000 -R5B HCC1 CCC CCD 109.167 3.000 -R5B CCC CCD HBI 109.391 3.000 -R5B CCC CCD HCD1 109.410 3.000 -R5B CCC CCD CCE 109.749 3.000 -R5B HBI CCD HCD1 109.530 3.000 -R5B HBI CCD CCE 109.357 3.000 -R5B HCD1 CCD CCE 109.390 3.000 -R5B CCD CCE HCE1 110.081 3.000 -R5B CCD CCE HBH 110.157 3.000 -R5B CCD CCE CCF 105.645 3.000 -R5B HCE1 CCE HBH 111.326 3.000 -R5B HCE1 CCE CCF 109.706 3.000 -R5B HBH CCE CCF 109.770 3.000 -R5B NCA CCF HCF 106.076 3.000 -R5B NCA CCF CCG 112.374 3.000 -R5B NCA CCF CCE 107.485 3.000 -R5B HCF CCF CCG 105.612 3.000 -R5B HCF CCF CCE 105.941 3.000 -R5B CCG CCF CCE 118.476 3.000 -R5B CCF CCG HCG 105.818 3.000 -R5B CCF CCG NCL 111.869 3.000 -R5B CCF CCG CCH 118.290 3.000 -R5B HCG CCG NCL 106.046 3.000 -R5B HCG CCG CCH 106.115 3.000 -R5B NCL CCG CCH 107.870 3.000 -R5B CCG NCL RU 103.710 3.000 -R5B CCG NCL CCK 103.527 3.000 -R5B RU NCL CCK 109.117 3.000 -R5B CCG CCH HBE 109.694 3.000 -R5B CCG CCH CCI 105.908 3.000 -R5B HBE CCH CCI 110.203 3.000 -R5B CCH CCI HBD 109.454 3.000 -R5B CCH CCI CCJ 109.537 3.000 -R5B HBD CCI CCJ 109.368 3.000 -R5B CCI CCJ HBC 109.056 3.000 -R5B CCI CCJ HCJ1 109.191 3.000 -R5B CCI CCJ CCK 111.300 3.000 -R5B HBC CCJ HCJ1 108.942 3.000 -R5B HBC CCJ CCK 109.091 3.000 -R5B HCJ1 CCJ CCK 109.226 3.000 -R5B CCJ CCK HCK1 109.689 3.000 -R5B CCJ CCK HBB 109.569 3.000 -R5B CCJ CCK NCL 108.263 3.000 -R5B HCK1 CCK HBB 109.938 3.000 -R5B HCK1 CCK NCL 109.745 3.000 -R5B HBB CCK NCL 109.611 3.000 +R5B RU NAD CAC 120.7070 5.0 +R5B RU NAD CAE 120.7070 5.0 +R5B RU NAA CAB 120.8630 5.0 +R5B RU NAA CAN 120.8630 5.0 +R5B RU NCL CCK 109.47 5.0 +R5B RU NCL CCG 109.47 5.0 +R5B RU NCA CCF 109.47 5.0 +R5B RU NCA CCB 109.47 5.0 +R5B RU NBL CBK 109.47 5.0 +R5B RU NBL CBG 109.47 5.0 +R5B RU NBA CBF 109.47 5.0 +R5B RU NBA CBB 109.47 5.0 +R5B NNG CM2 HM23 109.603 1.50 +R5B NNG CM2 HM22 109.603 1.50 +R5B NNG CM2 HM21 109.603 1.50 +R5B HM23 CM2 HM22 109.349 2.63 +R5B HM23 CM2 HM21 109.349 2.63 +R5B HM22 CM2 HM21 109.349 2.63 +R5B CM2 NNG CM1 117.772 3.00 +R5B CM2 NNG CNE 121.114 1.50 +R5B CM1 NNG CNE 121.114 1.50 +R5B NNG CM1 HM13 109.603 1.50 +R5B NNG CM1 HM12 109.603 1.50 +R5B NNG CM1 HM11 109.603 1.50 +R5B HM13 CM1 HM12 109.349 2.63 +R5B HM13 CM1 HM11 109.349 2.63 +R5B HM12 CM1 HM11 109.349 2.63 +R5B NNG CNE CNF 120.863 1.50 +R5B NNG CNE CND 121.345 1.50 +R5B CNF CNE CND 117.792 1.50 +R5B CNE CNF CNA 120.025 1.50 +R5B CNE CNF HNF 119.499 1.50 +R5B CNA CNF HNF 120.476 1.50 +R5B CNF CNA CNB 120.701 1.50 +R5B CNF CNA OL5 118.898 3.00 +R5B CNB CNA OL5 120.402 3.00 +R5B CNA CNB CNC 119.561 1.50 +R5B CNA CNB HNB 120.159 1.50 +R5B CNC CNB HNB 120.280 1.50 +R5B CNB CNC CND 121.431 1.50 +R5B CNB CNC HNC 119.241 1.50 +R5B CND CNC HNC 119.328 1.50 +R5B CNE CND CNC 120.490 1.50 +R5B CNE CND HND 119.529 1.50 +R5B CNC CND HND 119.981 1.50 +R5B CNA OL5 CL4 118.039 1.50 +R5B OL5 CL4 CL3 108.096 3.00 +R5B OL5 CL4 HL51 109.949 1.50 +R5B OL5 CL4 HL52 109.949 1.50 +R5B CL3 CL4 HL51 110.112 1.50 +R5B CL3 CL4 HL52 110.112 1.50 +R5B HL51 CL4 HL52 108.429 1.50 +R5B CL4 CL3 CL2 113.160 3.00 +R5B CL4 CL3 HL41 108.920 1.50 +R5B CL4 CL3 HL42 108.920 1.50 +R5B CL2 CL3 HL41 108.918 1.50 +R5B CL2 CL3 HL42 108.918 1.50 +R5B HL41 CL3 HL42 107.780 1.50 +R5B CL3 CL2 CL1 114.412 3.00 +R5B CL3 CL2 HL31 108.850 1.50 +R5B CL3 CL2 HL32 108.850 1.50 +R5B CL1 CL2 HL31 108.457 1.50 +R5B CL1 CL2 HL32 108.457 1.50 +R5B HL31 CL2 HL32 107.566 1.82 +R5B CL2 CL1 CL0 114.825 3.00 +R5B CL2 CL1 HL21 108.552 1.50 +R5B CL2 CL1 HL22 108.552 1.50 +R5B CL0 CL1 HL21 108.800 1.50 +R5B CL0 CL1 HL22 108.800 1.50 +R5B HL21 CL1 HL22 107.600 1.65 +R5B CL1 CL0 CAG 113.907 3.00 +R5B CL1 CL0 HL11 108.780 1.50 +R5B CL1 CL0 HL12 108.780 1.50 +R5B CAG CL0 HL11 108.837 1.50 +R5B CAG CL0 HL12 108.837 1.50 +R5B HL11 CL0 HL12 107.681 2.99 +R5B CAJ CAK CAB 118.845 1.90 +R5B CAJ CAK CA0 121.762 1.50 +R5B CAB CAK CA0 119.392 3.00 +R5B CAK CAJ CAI 120.873 1.50 +R5B CAK CAJ HAI 119.451 1.50 +R5B CAI CAJ HAI 119.676 1.50 +R5B CAK CAB CAC 119.919 1.50 +R5B CAK CAB NAA 120.938 1.50 +R5B CAC CAB NAA 119.143 1.50 +R5B CAB CAC CAH 119.919 1.50 +R5B CAB CAC NAD 118.831 1.50 +R5B CAH CAC NAD 121.249 1.50 +R5B CAC CAH CAI 118.845 1.90 +R5B CAC CAH CAG 119.586 1.84 +R5B CAI CAH CAG 121.569 1.59 +R5B CAJ CAI CAH 121.597 1.50 +R5B CAJ CAI HAJ 119.472 1.50 +R5B CAH CAI HAJ 118.931 1.50 +R5B CL0 CAG CAH 119.375 1.71 +R5B CL0 CAG CAF 121.901 3.00 +R5B CAH CAG CAF 118.724 1.50 +R5B CAK CA0 CAM 119.673 1.50 +R5B CAK CA0 HAG 120.113 1.50 +R5B CAM CA0 HAG 120.214 1.50 +R5B CAG CAF CAE 120.051 2.73 +R5B CAG CAF HAM 119.613 1.50 +R5B CAE CAF HAM 120.336 1.50 +R5B CAF CAE NAD 121.804 3.00 +R5B CAF CAE HAN 118.922 1.50 +R5B NAD CAE HAN 119.274 1.50 +R5B CAC NAD CAE 118.586 1.84 +R5B CAB NAA CAN 118.274 1.84 +R5B NAA CAN CAM 121.492 3.00 +R5B NAA CAN HAE 119.430 1.50 +R5B CAM CAN HAE 119.078 1.50 +R5B CA0 CAM CAN 120.231 3.00 +R5B CA0 CAM HAF 119.970 1.50 +R5B CAN CAM HAF 119.799 1.50 +R5B CCK NCL CCG 111.133 2.52 +R5B NCL CCK CCJ 109.396 1.50 +R5B NCL CCK HBB 108.644 3.00 +R5B NCL CCK HCK1 108.644 3.00 +R5B CCJ CCK HBB 109.822 1.50 +R5B CCJ CCK HCK1 109.822 1.50 +R5B HBB CCK HCK1 108.110 1.50 +R5B CCK CCJ CCI 110.905 3.00 +R5B CCK CCJ HBC 109.796 1.50 +R5B CCK CCJ HCJ1 109.796 1.50 +R5B CCI CCJ HBC 109.138 2.11 +R5B CCI CCJ HCJ1 109.138 2.11 +R5B HBC CCJ HCJ1 107.785 1.50 +R5B CCJ CCI CCH 122.775 3.00 +R5B CCJ CCI HBD 118.914 1.50 +R5B CCH CCI HBD 118.311 3.00 +R5B NCL CCG CCH 113.561 3.00 +R5B NCL CCG CCF 109.378 3.00 +R5B NCL CCG HCG 108.335 2.43 +R5B CCH CCG CCF 111.831 3.00 +R5B CCH CCG HCG 108.545 2.95 +R5B CCF CCG HCG 108.654 1.87 +R5B CCI CCH CCG 122.933 2.58 +R5B CCI CCH HBE 118.761 3.00 +R5B CCG CCH HBE 118.306 2.82 +R5B CCG CCF CCE 112.583 3.00 +R5B CCG CCF NCA 109.378 3.00 +R5B CCG CCF HCF 109.196 1.50 +R5B CCE CCF NCA 111.943 3.00 +R5B CCE CCF HCF 108.939 1.69 +R5B NCA CCF HCF 108.335 2.43 +R5B CCF CCE CCD 111.291 3.00 +R5B CCF CCE HBH 109.153 1.50 +R5B CCF CCE HCE1 109.153 1.50 +R5B CCD CCE HBH 109.626 1.50 +R5B CCD CCE HCE1 109.626 1.50 +R5B HBH CCE HCE1 108.240 1.50 +R5B CCE CCD CCC 111.225 1.74 +R5B CCE CCD HBI 109.323 1.50 +R5B CCE CCD HCD1 109.323 1.50 +R5B CCC CCD HBI 109.593 1.50 +R5B CCC CCD HCD1 109.593 1.50 +R5B HBI CCD HCD1 108.037 1.50 +R5B CCD CCC CCB 110.773 2.04 +R5B CCD CCC HBJ 109.441 1.50 +R5B CCD CCC HCC1 109.441 1.50 +R5B CCB CCC HBJ 108.527 1.50 +R5B CCB CCC HCC1 108.527 1.50 +R5B HBJ CCC HCC1 107.996 1.76 +R5B CCC CCB NCA 111.177 1.81 +R5B CCC CCB HBK 109.642 1.50 +R5B CCC CCB HCB1 109.642 1.50 +R5B NCA CCB HBK 108.644 3.00 +R5B NCA CCB HCB1 108.644 3.00 +R5B HBK CCB HCB1 108.110 1.50 +R5B CCF NCA CCB 111.133 2.52 +R5B CBK NBL CBG 111.133 2.52 +R5B NBL CBK CBJ 111.177 1.81 +R5B NBL CBK HCB 108.644 3.00 +R5B NBL CBK HBK1 108.644 3.00 +R5B CBJ CBK HCB 109.642 1.50 +R5B CBJ CBK HBK1 109.642 1.50 +R5B HCB CBK HBK1 108.110 1.50 +R5B CBK CBJ CBI 110.773 2.04 +R5B CBK CBJ HCC 108.527 1.50 +R5B CBK CBJ HBJ1 108.527 1.50 +R5B CBI CBJ HCC 109.441 1.50 +R5B CBI CBJ HBJ1 109.441 1.50 +R5B HCC CBJ HBJ1 107.996 1.76 +R5B CBJ CBI CBH 111.225 1.74 +R5B CBJ CBI HCD 109.593 1.50 +R5B CBJ CBI HBI1 109.593 1.50 +R5B CBH CBI HCD 109.323 1.50 +R5B CBH CBI HBI1 109.323 1.50 +R5B HCD CBI HBI1 108.037 1.50 +R5B NBL CBG CBH 111.943 3.00 +R5B NBL CBG CBF 109.378 3.00 +R5B NBL CBG HBG 108.335 2.43 +R5B CBH CBG CBF 112.583 3.00 +R5B CBH CBG HBG 108.939 1.69 +R5B CBF CBG HBG 109.106 1.60 +R5B CBI CBH CBG 111.291 3.00 +R5B CBI CBH HCE 109.626 1.50 +R5B CBI CBH HBH1 109.626 1.50 +R5B CBG CBH HCE 109.153 1.50 +R5B CBG CBH HBH1 109.153 1.50 +R5B HCE CBH HBH1 108.240 1.50 +R5B CBG CBF CBE 112.583 3.00 +R5B CBG CBF NBA 109.378 3.00 +R5B CBG CBF HBF 109.106 1.60 +R5B CBE CBF NBA 111.943 3.00 +R5B CBE CBF HBF 108.939 1.69 +R5B NBA CBF HBF 108.335 2.43 +R5B CBF CBE CBD 111.291 3.00 +R5B CBF CBE HCH 109.153 1.50 +R5B CBF CBE HBE1 109.153 1.50 +R5B CBD CBE HCH 109.626 1.50 +R5B CBD CBE HBE1 109.626 1.50 +R5B HCH CBE HBE1 108.240 1.50 +R5B CBE CBD CBC 111.225 1.74 +R5B CBE CBD HCI 109.323 1.50 +R5B CBE CBD HBD1 109.323 1.50 +R5B CBC CBD HCI 109.593 1.50 +R5B CBC CBD HBD1 109.593 1.50 +R5B HCI CBD HBD1 108.037 1.50 +R5B CBD CBC CBB 110.773 2.04 +R5B CBD CBC HCJ 109.441 1.50 +R5B CBD CBC HBC1 109.441 1.50 +R5B CBB CBC HCJ 108.527 1.50 +R5B CBB CBC HBC1 108.527 1.50 +R5B HCJ CBC HBC1 107.996 1.76 +R5B CBC CBB NBA 111.177 1.81 +R5B CBC CBB HCK 109.642 1.50 +R5B CBC CBB HBB1 109.642 1.50 +R5B NBA CBB HCK 108.644 3.00 +R5B NBA CBB HBB1 108.644 3.00 +R5B HCK CBB HBB1 108.110 1.50 +R5B CBF NBA CBB 111.133 2.52 +R5B NAD RU NAA 90.0 2.69 +R5B NAD RU NCL 90.0 2.69 +R5B NAD RU NCA 90.0 2.69 +R5B NAD RU NBL 90.0 2.69 +R5B NAD RU NBA 180.0 3.12 +R5B NAA RU NCL 90.0 2.69 +R5B NAA RU NCA 180.0 3.12 +R5B NAA RU NBL 90.0 2.69 +R5B NAA RU NBA 90.0 2.69 +R5B NCL RU NCA 90.0 2.69 +R5B NCL RU NBL 180.0 3.12 +R5B NCL RU NBA 90.0 2.69 +R5B NCA RU NBL 90.0 2.69 +R5B NCA RU NBA 90.0 2.69 +R5B NBL RU NBA 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -668,70 +789,64 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -R5B var_1 HM11 CM1 NNG CNE -179.952 20.000 3 -R5B var_2 CM1 NNG CM2 HM23 -29.987 20.000 3 -R5B var_3 CM1 NNG CNE CND -179.980 20.000 3 -R5B CONST_1 NNG CNE CNF CNA 179.718 0.000 0 -R5B CONST_2 NNG CNE CND CNC -179.980 0.000 0 -R5B CONST_3 CNE CND CNC CNB 0.000 0.000 0 -R5B CONST_4 CND CNC CNB CNA -0.020 0.000 0 -R5B CONST_5 CNC CNB CNA OL5 180.000 0.000 0 -R5B CONST_6 CNB CNA CNF CNE 0.538 0.000 0 -R5B var_4 CNB CNA OL5 CL4 0.028 20.000 3 -R5B var_5 CNA OL5 CL4 CL3 180.000 20.000 3 -R5B var_6 OL5 CL4 CL3 CL2 179.956 20.000 3 -R5B var_7 CL4 CL3 CL2 CL1 179.956 20.000 3 -R5B var_8 CL3 CL2 CL1 CL0 -179.972 20.000 3 -R5B var_9 CL2 CL1 CL0 CAG 180.000 20.000 3 -R5B var_10 CL1 CL0 CAG CAF -84.884 20.000 2 -R5B CONST_7 CL0 CAG CAH CAI -0.222 0.000 0 -R5B CONST_8 CAG CAH CAI CAJ -179.839 0.000 0 -R5B CONST_9 CAH CAI CAJ CAK -0.127 0.000 0 -R5B CONST_10 CL0 CAG CAF CAE -179.780 0.000 0 -R5B CONST_11 CAG CAF CAE NAD 0.194 0.000 0 -R5B CONST_12 CAF CAE NAD RU 179.296 0.000 0 -R5B CONST_13 CAE NAD CAC CAB -179.476 0.000 0 -R5B CONST_14 NAD CAC CAH CAG 0.028 0.000 0 -R5B var_11 CAE NAD RU NCA 84.841 20.000 3 -R5B var_12 NAD RU NCL CCG 47.800 20.000 3 -R5B var_13 NAD RU NBL CBG -23.260 20.000 3 -R5B CONST_15 NAD RU NAA CAN -179.500 0.000 0 -R5B CONST_16 RU NAA CAB CAK 179.674 0.000 0 -R5B CONST_17 NAA CAB CAC NAD -0.131 0.000 0 -R5B CONST_18 RU NAA CAN CAM -179.829 0.000 0 -R5B CONST_19 NAA CAN CAM CA0 0.093 0.000 0 -R5B CONST_20 CAN CAM CA0 CAK -0.141 0.000 0 -R5B CONST_21 CAM CA0 CAK CAJ 179.960 0.000 0 -R5B CONST_22 CA0 CAK CAJ CAI 179.862 0.000 0 -R5B CONST_23 CA0 CAK CAB NAA 0.244 0.000 0 -R5B var_14 NAD RU NBA CBF -129.691 20.000 3 -R5B var_15 RU NBA CBB CBC -162.157 20.000 3 -R5B var_16 NBA CBB CBC CBD 0.622 20.000 3 -R5B var_17 CBB CBC CBD CBE 28.341 20.000 3 -R5B var_18 CBC CBD CBE CBF -0.261 20.000 3 -R5B var_19 RU NBA CBF CBG -37.129 20.000 3 -R5B var_20 NBA CBF CBE CBD -53.101 20.000 3 -R5B var_21 NBA CBF CBG NBL -1.480 20.000 3 -R5B var_22 CBF CBG CBH CBI -163.099 20.000 3 -R5B var_23 CBG CBH CBI CBJ -54.854 20.000 3 -R5B var_24 CBH CBI CBJ CBK 51.654 20.000 3 -R5B var_25 CBI CBJ CBK NBL -59.133 20.000 3 -R5B var_26 CBF CBG NBL RU 39.180 20.000 3 -R5B var_27 CBG NBL CBK CBJ 68.207 20.000 3 -R5B var_28 NAD RU NCA CCF -45.405 20.000 3 -R5B var_29 RU NCA CCB CCC -178.752 20.000 3 -R5B var_30 NCA CCB CCC CCD 58.342 20.000 3 -R5B var_31 CCB CCC CCD CCE -51.152 20.000 3 -R5B var_32 CCC CCD CCE CCF 55.202 20.000 3 -R5B var_33 RU NCA CCF CCG -37.306 20.000 3 -R5B var_34 NCA CCF CCE CCD -69.049 20.000 3 -R5B var_35 NCA CCF CCG CCH -127.471 20.000 3 -R5B var_36 CCF CCG NCL RU 38.975 20.000 3 -R5B var_37 CCG NCL CCK CCJ 68.208 20.000 3 -R5B var_38 CCF CCG CCH CCI -163.418 20.000 3 -R5B var_39 CCG CCH CCI CCJ -55.420 20.000 3 -R5B var_40 CCH CCI CCJ CCK 52.026 20.000 3 -R5B var_41 CCI CCJ CCK NCL -59.229 20.000 3 +R5B sp2_sp3_1 CM1 NNG CM2 HM23 0.000 20.0 6 +R5B sp3_sp3_1 CL2 CL3 CL4 OL5 180.000 10.0 3 +R5B sp3_sp3_2 CL1 CL2 CL3 CL4 180.000 10.0 3 +R5B sp3_sp3_3 CL0 CL1 CL2 CL3 180.000 10.0 3 +R5B sp3_sp3_4 CAG CL0 CL1 CL2 180.000 10.0 3 +R5B sp2_sp3_2 CAH CAG CL0 CL1 -90.000 20.0 6 +R5B const_0 CAI CAJ CAK CAB 0.000 0.0 1 +R5B const_1 CAC CAB CAK CAJ 0.000 0.0 1 +R5B sp2_sp2_1 CAM CA0 CAK CAJ 180.000 5.0 1 +R5B const_2 CAH CAI CAJ CAK 0.000 0.0 1 +R5B const_3 CAK CAB CAC CAH 0.000 0.0 1 +R5B sp2_sp2_2 CAK CAB NAA CAN 0.000 5.0 1 +R5B const_4 CAB CAC CAH CAI 0.000 0.0 1 +R5B sp2_sp2_3 CAB CAC NAD CAE 180.000 5.0 1 +R5B const_5 CAC CAH CAI CAJ 0.000 0.0 1 +R5B sp2_sp2_4 CL0 CAG CAH CAC 180.000 5.0 1 +R5B sp2_sp3_3 CM2 NNG CM1 HM13 0.000 20.0 6 +R5B sp2_sp2_5 CNF CNE NNG CM2 180.000 5.0 2 +R5B sp2_sp2_6 CAE CAF CAG CL0 180.000 5.0 1 +R5B sp2_sp2_7 CAK CA0 CAM CAN 0.000 5.0 1 +R5B sp2_sp2_8 NAD CAE CAF CAG 0.000 5.0 1 +R5B sp2_sp2_9 CAF CAE NAD CAC 0.000 5.0 1 +R5B sp2_sp2_10 CAM CAN NAA CAB 0.000 5.0 1 +R5B sp2_sp2_11 CA0 CAM CAN NAA 0.000 5.0 1 +R5B sp2_sp3_4 CCG NCL CCK CCJ 0.000 20.0 6 +R5B sp2_sp3_5 CCK NCL CCG CCH 0.000 20.0 6 +R5B sp3_sp3_5 CCI CCJ CCK NCL -60.000 10.0 3 +R5B sp2_sp3_6 CCH CCI CCJ CCK 0.000 20.0 6 +R5B sp2_sp2_12 CCG CCH CCI CCJ 0.000 5.0 1 +R5B sp2_sp3_7 CCI CCH CCG NCL 0.000 20.0 6 +R5B sp3_sp3_6 CCE CCF CCG NCL 180.000 10.0 3 +R5B sp3_sp3_7 CCD CCE CCF CCG 180.000 10.0 3 +R5B sp2_sp3_8 CCB NCA CCF CCG 120.000 20.0 6 +R5B sp3_sp3_8 CCC CCD CCE CCF -60.000 10.0 3 +R5B sp3_sp3_9 CCB CCC CCD CCE 60.000 10.0 3 +R5B sp3_sp3_10 NCA CCB CCC CCD -60.000 10.0 3 +R5B sp2_sp3_9 CCF NCA CCB CCC 0.000 20.0 6 +R5B const_6 NNG CNE CNF CNA 180.000 0.0 1 +R5B const_7 CNC CND CNE NNG 180.000 0.0 1 +R5B sp2_sp3_10 CBG NBL CBK CBJ 0.000 20.0 6 +R5B sp2_sp3_11 CBK NBL CBG CBH 0.000 20.0 6 +R5B sp3_sp3_11 CBI CBJ CBK NBL -60.000 10.0 3 +R5B sp3_sp3_12 CBH CBI CBJ CBK 60.000 10.0 3 +R5B sp3_sp3_13 CBG CBH CBI CBJ -60.000 10.0 3 +R5B sp3_sp3_14 NBL CBG CBH CBI 60.000 10.0 3 +R5B sp3_sp3_15 CBE CBF CBG NBL 180.000 10.0 3 +R5B sp3_sp3_16 CBD CBE CBF CBG 180.000 10.0 3 +R5B sp2_sp3_12 CBB NBA CBF CBG 120.000 20.0 6 +R5B sp3_sp3_17 CBC CBD CBE CBF -60.000 10.0 3 +R5B sp3_sp3_18 CBB CBC CBD CBE 60.000 10.0 3 +R5B const_8 OL5 CNA CNF CNE 180.000 0.0 1 +R5B sp3_sp3_19 NBA CBB CBC CBD -60.000 10.0 3 +R5B sp2_sp3_13 CBF NBA CBB CBC 0.000 20.0 6 +R5B const_9 OL5 CNA CNB CNC 180.000 0.0 1 +R5B sp2_sp2_13 CNF CNA OL5 CL4 180.000 5.0 2 +R5B const_10 CNA CNB CNC CND 0.000 0.0 1 +R5B const_11 CNB CNC CND CNE 0.000 0.0 1 +R5B sp2_sp3_14 CL3 CL4 OL5 CNA 180.000 20.0 3 loop_ _chem_comp_chir.comp_id @@ -741,72 +856,146 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -R5B chir_01 NCL RU CCK CCG negativ . . . . . -R5B chir_02 CCG NCL CCH CCF positiv . . . . . -R5B chir_03 CCF CCG CCE NCA positiv . . . . . -R5B chir_04 NCA RU CCF CCB negativ . . . . . -R5B chir_05 NBL RU CBK CBG negativ . . . . . -R5B chir_06 CBG NBL CBH CBF positiv . . . . . -R5B chir_07 CBF CBG CBE NBA positiv . . . . . -R5B chir_08 NBA RU CBF CBB negativ . . . . . -R5B chir_09 RU NAD NBL NCA cross4 NCL NBA NAA . . +R5B chir_1 CCG NCL CCF CCH negative +R5B chir_2 CCF NCA CCG CCE positive +R5B chir_3 CBG NBL CBF CBH negative +R5B chir_4 CBF NBA CBG CBE positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -R5B plan-1 NNG 0.020 -R5B plan-1 CM2 0.020 -R5B plan-1 CM1 0.020 -R5B plan-1 CNE 0.020 -R5B plan-2 CNE 0.020 -R5B plan-2 NNG 0.020 -R5B plan-2 CNF 0.020 -R5B plan-2 CND 0.020 -R5B plan-2 CNA 0.020 -R5B plan-2 CNB 0.020 -R5B plan-2 CNC 0.020 -R5B plan-2 HNF 0.020 -R5B plan-2 OL5 0.020 -R5B plan-2 HNB 0.020 -R5B plan-2 HNC 0.020 -R5B plan-2 HND 0.020 -R5B plan-3 CAK 0.020 -R5B plan-3 CAJ 0.020 -R5B plan-3 CAB 0.020 -R5B plan-3 CA0 0.020 -R5B plan-3 NAA 0.020 -R5B plan-3 CAN 0.020 -R5B plan-3 CAM 0.020 -R5B plan-3 CAI 0.020 -R5B plan-3 HAI 0.020 -R5B plan-3 CAC 0.020 -R5B plan-3 CAH 0.020 -R5B plan-3 NAD 0.020 -R5B plan-3 CAG 0.020 -R5B plan-3 CAF 0.020 -R5B plan-3 CAE 0.020 -R5B plan-3 HAJ 0.020 -R5B plan-3 CL0 0.020 -R5B plan-3 HAG 0.020 -R5B plan-3 HAM 0.020 -R5B plan-3 HAN 0.020 -R5B plan-3 RU 0.020 -R5B plan-3 HAE 0.020 -R5B plan-3 HAF 0.020 -R5B plan-4 CCI 0.020 -R5B plan-4 CCJ 0.020 -R5B plan-4 CCH 0.020 -R5B plan-4 HBD 0.020 -R5B plan-4 HBE 0.020 -R5B plan-5 CCH 0.020 -R5B plan-5 CCI 0.020 -R5B plan-5 CCG 0.020 -R5B plan-5 HBE 0.020 -R5B plan-5 HBD 0.020 +R5B plan-12 RU 0.060 +R5B plan-12 NAD 0.060 +R5B plan-12 CAC 0.060 +R5B plan-12 CAE 0.060 +R5B plan-13 RU 0.060 +R5B plan-13 NAA 0.060 +R5B plan-13 CAB 0.060 +R5B plan-13 CAN 0.060 +R5B plan-1 CA0 0.020 +R5B plan-1 CAB 0.020 +R5B plan-1 CAC 0.020 +R5B plan-1 CAG 0.020 +R5B plan-1 CAH 0.020 +R5B plan-1 CAI 0.020 +R5B plan-1 CAJ 0.020 +R5B plan-1 CAK 0.020 +R5B plan-1 HAI 0.020 +R5B plan-1 HAJ 0.020 +R5B plan-1 NAA 0.020 +R5B plan-1 NAD 0.020 +R5B plan-2 CNA 0.020 +R5B plan-2 CNB 0.020 +R5B plan-2 CNC 0.020 +R5B plan-2 CND 0.020 +R5B plan-2 CNE 0.020 +R5B plan-2 CNF 0.020 +R5B plan-2 HNB 0.020 +R5B plan-2 HNC 0.020 +R5B plan-2 HND 0.020 +R5B plan-2 HNF 0.020 +R5B plan-2 NNG 0.020 +R5B plan-2 OL5 0.020 +R5B plan-3 CM1 0.020 +R5B plan-3 CM2 0.020 +R5B plan-3 CNE 0.020 +R5B plan-3 NNG 0.020 +R5B plan-4 CAF 0.020 +R5B plan-4 CAG 0.020 +R5B plan-4 CAH 0.020 +R5B plan-4 CL0 0.020 +R5B plan-5 CA0 0.020 +R5B plan-5 CAK 0.020 +R5B plan-5 CAM 0.020 +R5B plan-5 HAG 0.020 +R5B plan-6 CAE 0.020 +R5B plan-6 CAF 0.020 +R5B plan-6 CAG 0.020 +R5B plan-6 HAM 0.020 +R5B plan-7 CAE 0.020 +R5B plan-7 CAF 0.020 +R5B plan-7 HAN 0.020 +R5B plan-7 NAD 0.020 +R5B plan-8 CAM 0.020 +R5B plan-8 CAN 0.020 +R5B plan-8 HAE 0.020 +R5B plan-8 NAA 0.020 +R5B plan-9 CA0 0.020 +R5B plan-9 CAM 0.020 +R5B plan-9 CAN 0.020 +R5B plan-9 HAF 0.020 +R5B plan-10 CCH 0.020 +R5B plan-10 CCI 0.020 +R5B plan-10 CCJ 0.020 +R5B plan-10 HBD 0.020 +R5B plan-11 CCG 0.020 +R5B plan-11 CCH 0.020 +R5B plan-11 CCI 0.020 +R5B plan-11 HBE 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +R5B ring-1 CAK YES +R5B ring-1 CAJ YES +R5B ring-1 CAB YES +R5B ring-1 CAC YES +R5B ring-1 CAH YES +R5B ring-1 CAI YES +R5B ring-2 CAK NO +R5B ring-2 CAB NO +R5B ring-2 CA0 NO +R5B ring-2 NAA NO +R5B ring-2 CAN NO +R5B ring-2 CAM NO +R5B ring-3 CAC NO +R5B ring-3 CAH NO +R5B ring-3 CAG NO +R5B ring-3 CAF NO +R5B ring-3 CAE NO +R5B ring-3 NAD NO +R5B ring-4 NCL NO +R5B ring-4 CCK NO +R5B ring-4 CCJ NO +R5B ring-4 CCI NO +R5B ring-4 CCG NO +R5B ring-4 CCH NO +R5B ring-5 CCF NO +R5B ring-5 CCE NO +R5B ring-5 CCD NO +R5B ring-5 CCC NO +R5B ring-5 CCB NO +R5B ring-5 NCA NO +R5B ring-6 CNE YES +R5B ring-6 CNF YES +R5B ring-6 CNA YES +R5B ring-6 CNB YES +R5B ring-6 CNC YES +R5B ring-6 CND YES +R5B ring-7 NBL NO +R5B ring-7 CBK NO +R5B ring-7 CBJ NO +R5B ring-7 CBI NO +R5B ring-7 CBG NO +R5B ring-7 CBH NO +R5B ring-8 CBF NO +R5B ring-8 CBE NO +R5B ring-8 CBD NO +R5B ring-8 CBC NO +R5B ring-8 CBB NO +R5B ring-8 NBA NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R5B acedrg 311 'dictionary generator' +R5B 'acedrg_database' 12 'data source' +R5B rdkit 2019.09.1 'Chemoinformatics tool' +R5B servalcat 0.4.93 'optimization tool' +R5B metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/R5N.cif b/r/R5N.cif new file mode 100644 index 000000000..7ce8d11cd --- /dev/null +++ b/r/R5N.cif @@ -0,0 +1,346 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +R5N R5N "Ni-substituted Keggin silicotungstate" NON-POLYMER 1 0 . + +data_comp_R5N +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +R5N O40 O O -2 32.548 55.919 25.882 +R5N O41 O O -2 30.982 56.628 27.700 +R5N O42 O O -2 30.085 55.185 29.536 +R5N O43 O O -2 30.807 57.513 25.326 +R5N O44 O O -2 28.613 56.857 28.580 +R5N O45 O O -2 29.691 57.282 30.889 +R5N O46 O O -2 33.235 58.337 25.633 +R5N O47 O O -2 31.487 59.932 24.740 +R5N O48 O O -2 29.177 59.081 24.297 +R5N O49 O O -2 28.984 58.526 26.733 +R5N O50 O O -2 26.762 58.358 27.878 +R5N O51 O O -2 27.911 58.866 30.041 +R5N O52 O O -2 28.740 59.077 32.384 +R5N O53 O O -2 31.028 59.434 31.522 +R5N O54 O O -2 32.840 60.489 32.888 +R5N O55 O O -2 34.060 60.964 30.646 +R5N O56 O O -2 35.688 61.340 28.660 +R5N O57 O O -2 33.941 60.299 27.204 +R5N O58 O O -2 33.888 60.608 24.753 +R5N O59 O O -1 31.557 59.096 26.812 +R5N O60 O O 0 29.959 58.620 29.181 +R5N O61 O O -1 32.448 60.603 29.488 +R5N O62 O O -1 30.752 61.276 28.474 +R5N O63 O O -2 29.578 60.671 26.161 +R5N O64 O O -2 28.309 60.291 28.036 +R5N O65 O O -2 29.436 60.767 30.688 +R5N O66 O O -2 31.592 61.778 31.005 +R5N O67 O O -2 33.264 62.276 28.516 +R5N O68 O O -2 32.328 61.626 26.409 +R5N O69 O O -2 30.244 62.959 26.904 +R5N O70 O O -2 27.910 62.334 26.779 +R5N O71 O O -2 28.835 62.542 29.007 +R5N O72 O O -2 29.671 63.201 31.150 +R5N O73 O O -2 31.207 63.392 29.208 +R5N O74 O O -2 32.387 64.017 27.111 +R5N O75 O O -2 33.289 57.195 27.759 +R5N O76 O O -2 31.837 56.762 29.912 +R5N O77 O O -2 33.152 58.686 31.127 +R5N O78 O O -2 34.551 59.104 29.054 +R5N W12 W W 0 32.045 57.443 26.554 +R5N W13 W W 0 30.217 56.898 29.265 +R5N W14 W W 0 30.244 59.130 25.671 +R5N W15 W W 0 28.410 58.582 28.390 +R5N W16 W W 0 29.475 59.017 30.807 +R5N W17 W W 0 32.519 60.312 31.187 +R5N W18 W W 0 34.061 60.772 28.898 +R5N W19 W W 0 32.764 59.995 25.932 +R5N W20 W W 0 29.300 61.657 27.578 +R5N W21 W W 0 30.256 62.115 29.922 +R5N W22 W W 0 31.707 62.553 27.761 +R5N NI1 NI NI 0 33.195 57.922 29.452 +R5N SI2 SI SI 0 31.367 59.543 28.545 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +R5N O40 W12 SING 1.74 0.03 1.74 0.03 +R5N O41 W12 SING 1.74 0.03 1.74 0.03 +R5N O41 W13 SING 1.74 0.03 1.74 0.03 +R5N O42 W13 SING 1.74 0.03 1.74 0.03 +R5N O43 W12 SING 1.74 0.03 1.74 0.03 +R5N O43 W14 SING 1.74 0.03 1.74 0.03 +R5N O44 W13 SING 1.74 0.03 1.74 0.03 +R5N O44 W15 SING 1.74 0.03 1.74 0.03 +R5N O45 W13 SING 1.74 0.03 1.74 0.03 +R5N O45 W16 SING 1.74 0.03 1.74 0.03 +R5N O46 W12 SING 1.74 0.03 1.74 0.03 +R5N O46 W19 SING 1.74 0.03 1.74 0.03 +R5N O47 W14 SING 1.74 0.03 1.74 0.03 +R5N O47 W19 SING 1.74 0.03 1.74 0.03 +R5N O48 W14 SING 1.74 0.03 1.74 0.03 +R5N O49 W14 SING 1.74 0.03 1.74 0.03 +R5N O49 W15 SING 1.74 0.03 1.74 0.03 +R5N O50 W15 SING 1.74 0.03 1.74 0.03 +R5N O51 W15 SING 1.74 0.03 1.74 0.03 +R5N O51 W16 SING 1.74 0.03 1.74 0.03 +R5N O52 W16 SING 1.74 0.03 1.74 0.03 +R5N O53 W16 SING 1.74 0.03 1.74 0.03 +R5N O53 W17 SING 1.74 0.03 1.74 0.03 +R5N O54 W17 SING 1.74 0.03 1.74 0.03 +R5N O55 W17 SING 1.74 0.03 1.74 0.03 +R5N O55 W18 SING 1.74 0.03 1.74 0.03 +R5N O56 W18 SING 1.74 0.03 1.74 0.03 +R5N O57 W18 SING 1.74 0.03 1.74 0.03 +R5N O57 W19 SING 1.74 0.03 1.74 0.03 +R5N O58 W19 SING 1.74 0.03 1.74 0.03 +R5N O59 W12 SING 1.74 0.03 1.74 0.03 +R5N O59 W14 SING 1.74 0.03 1.74 0.03 +R5N O59 W19 SING 1.74 0.03 1.74 0.03 +R5N O59 SI2 SING 1.880 0.04 1.880 0.04 +R5N O60 W13 SING 1.74 0.03 1.74 0.03 +R5N O60 W15 SING 1.74 0.03 1.74 0.03 +R5N O60 W16 SING 1.74 0.03 1.74 0.03 +R5N O60 SI2 DOUB 1.880 0.04 1.880 0.04 +R5N O61 W17 SING 1.74 0.03 1.74 0.03 +R5N O61 W18 SING 1.74 0.03 1.74 0.03 +R5N O61 SI2 SING 1.880 0.04 1.880 0.04 +R5N O62 W20 SING 1.74 0.03 1.74 0.03 +R5N O62 W21 SING 1.74 0.03 1.74 0.03 +R5N O62 W22 SING 1.74 0.03 1.74 0.03 +R5N O62 SI2 SING 1.880 0.04 1.880 0.04 +R5N O63 W14 SING 1.74 0.03 1.74 0.03 +R5N O63 W20 SING 1.74 0.03 1.74 0.03 +R5N O64 W15 SING 1.74 0.03 1.74 0.03 +R5N O64 W20 SING 1.74 0.03 1.74 0.03 +R5N O65 W16 SING 1.74 0.03 1.74 0.03 +R5N O65 W21 SING 1.74 0.03 1.74 0.03 +R5N O66 W17 SING 1.74 0.03 1.74 0.03 +R5N O66 W21 SING 1.74 0.03 1.74 0.03 +R5N O67 W18 SING 1.74 0.03 1.74 0.03 +R5N O67 W22 SING 1.74 0.03 1.74 0.03 +R5N O68 W19 SING 1.74 0.03 1.74 0.03 +R5N O68 W22 SING 1.74 0.03 1.74 0.03 +R5N O69 W20 SING 1.74 0.03 1.74 0.03 +R5N O69 W22 SING 1.74 0.03 1.74 0.03 +R5N O70 W20 SING 1.74 0.03 1.74 0.03 +R5N O71 W20 SING 1.74 0.03 1.74 0.03 +R5N O71 W21 SING 1.74 0.03 1.74 0.03 +R5N O72 W21 SING 1.74 0.03 1.74 0.03 +R5N O73 W21 SING 1.74 0.03 1.74 0.03 +R5N O73 W22 SING 1.74 0.03 1.74 0.03 +R5N O74 W22 SING 1.74 0.03 1.74 0.03 +R5N O75 W12 SING 1.74 0.03 1.74 0.03 +R5N O75 NI1 SING 1.84 0.02 1.84 0.02 +R5N O76 W13 SING 1.74 0.03 1.74 0.03 +R5N O76 NI1 SING 1.84 0.02 1.84 0.02 +R5N O77 W17 SING 1.74 0.03 1.74 0.03 +R5N O77 NI1 SING 1.84 0.02 1.84 0.02 +R5N O78 W18 SING 1.74 0.03 1.74 0.03 +R5N O78 NI1 SING 1.84 0.02 1.84 0.02 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R5N acedrg 312 'dictionary generator' +R5N 'acedrg_database' 12 'data source' +R5N servalcat 0.4.93 'optimization tool' +R5N metalCoord 0.1.68 'metal coordination analysis' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +R5N O75 NI1 O76 90.0 3.69 +R5N O75 NI1 O77 179.99 3.0 +R5N O75 NI1 O78 90.0 3.69 +R5N O76 NI1 O77 90.0 3.69 +R5N O76 NI1 O78 179.99 3.0 +R5N O77 NI1 O78 90.0 3.69 +R5N O40 W12 O41 89.68 7.0 +R5N O40 W12 O43 89.68 7.0 +R5N O40 W12 O46 89.68 7.0 +R5N O40 W12 O59 168.94 8.32 +R5N O40 W12 O75 89.68 7.0 +R5N O41 W12 O43 89.68 7.0 +R5N O41 W12 O46 168.94 8.32 +R5N O41 W12 O59 89.68 7.0 +R5N O41 W12 O75 89.68 7.0 +R5N O43 W12 O46 89.68 7.0 +R5N O43 W12 O59 89.68 7.0 +R5N O43 W12 O75 168.32 7.43 +R5N O46 W12 O59 89.68 7.0 +R5N O46 W12 O75 89.68 7.0 +R5N O59 W12 O75 89.68 7.0 +R5N O41 W13 O42 89.68 7.0 +R5N O41 W13 O44 89.68 7.0 +R5N O41 W13 O45 168.94 8.32 +R5N O41 W13 O60 89.68 7.0 +R5N O41 W13 O76 89.68 7.0 +R5N O42 W13 O44 89.68 7.0 +R5N O42 W13 O45 89.68 7.0 +R5N O42 W13 O60 168.94 8.32 +R5N O42 W13 O76 89.68 7.0 +R5N O44 W13 O45 89.68 7.0 +R5N O44 W13 O60 89.68 7.0 +R5N O44 W13 O76 168.32 7.43 +R5N O45 W13 O60 89.68 7.0 +R5N O45 W13 O76 89.68 7.0 +R5N O60 W13 O76 89.68 7.0 +R5N O43 W14 O47 89.68 7.0 +R5N O43 W14 O48 89.68 7.0 +R5N O43 W14 O49 89.68 7.0 +R5N O43 W14 O59 89.68 7.0 +R5N O43 W14 O63 168.94 8.32 +R5N O47 W14 O48 89.68 7.0 +R5N O47 W14 O49 168.94 8.32 +R5N O47 W14 O59 89.68 7.0 +R5N O47 W14 O63 89.68 7.0 +R5N O48 W14 O49 89.68 7.0 +R5N O48 W14 O59 168.32 7.43 +R5N O48 W14 O63 89.68 7.0 +R5N O49 W14 O59 89.68 7.0 +R5N O49 W14 O63 89.68 7.0 +R5N O59 W14 O63 89.68 7.0 +R5N O44 W15 O49 89.68 7.0 +R5N O44 W15 O50 89.68 7.0 +R5N O44 W15 O51 89.68 7.0 +R5N O44 W15 O60 89.68 7.0 +R5N O44 W15 O64 168.94 8.32 +R5N O49 W15 O50 89.68 7.0 +R5N O49 W15 O51 168.94 8.32 +R5N O49 W15 O60 89.68 7.0 +R5N O49 W15 O64 89.68 7.0 +R5N O50 W15 O51 89.68 7.0 +R5N O50 W15 O60 168.32 7.43 +R5N O50 W15 O64 89.68 7.0 +R5N O51 W15 O60 89.68 7.0 +R5N O51 W15 O64 89.68 7.0 +R5N O60 W15 O64 89.68 7.0 +R5N O45 W16 O51 89.68 7.0 +R5N O45 W16 O52 89.68 7.0 +R5N O45 W16 O53 89.68 7.0 +R5N O45 W16 O60 89.68 7.0 +R5N O45 W16 O65 168.94 8.32 +R5N O51 W16 O52 89.68 7.0 +R5N O51 W16 O53 168.94 8.32 +R5N O51 W16 O60 89.68 7.0 +R5N O51 W16 O65 89.68 7.0 +R5N O52 W16 O53 89.68 7.0 +R5N O52 W16 O60 168.32 7.43 +R5N O52 W16 O65 89.68 7.0 +R5N O53 W16 O60 89.68 7.0 +R5N O53 W16 O65 89.68 7.0 +R5N O60 W16 O65 89.68 7.0 +R5N O53 W17 O54 89.68 7.0 +R5N O53 W17 O55 168.94 8.32 +R5N O53 W17 O61 89.68 7.0 +R5N O53 W17 O66 89.68 7.0 +R5N O53 W17 O77 89.68 7.0 +R5N O54 W17 O55 89.68 7.0 +R5N O54 W17 O61 168.94 8.32 +R5N O54 W17 O66 89.68 7.0 +R5N O54 W17 O77 89.68 7.0 +R5N O55 W17 O61 89.68 7.0 +R5N O55 W17 O66 89.68 7.0 +R5N O55 W17 O77 89.68 7.0 +R5N O61 W17 O66 89.68 7.0 +R5N O61 W17 O77 89.68 7.0 +R5N O66 W17 O77 168.32 7.43 +R5N O55 W18 O56 89.68 7.0 +R5N O55 W18 O57 168.94 8.32 +R5N O55 W18 O61 89.68 7.0 +R5N O55 W18 O67 89.68 7.0 +R5N O55 W18 O78 89.68 7.0 +R5N O56 W18 O57 89.68 7.0 +R5N O56 W18 O61 168.94 8.32 +R5N O56 W18 O67 89.68 7.0 +R5N O56 W18 O78 89.68 7.0 +R5N O57 W18 O61 89.68 7.0 +R5N O57 W18 O67 89.68 7.0 +R5N O57 W18 O78 89.68 7.0 +R5N O61 W18 O67 89.68 7.0 +R5N O61 W18 O78 89.68 7.0 +R5N O67 W18 O78 168.32 7.43 +R5N O46 W19 O47 89.68 7.0 +R5N O46 W19 O57 89.68 7.0 +R5N O46 W19 O58 89.68 7.0 +R5N O46 W19 O59 89.68 7.0 +R5N O46 W19 O68 168.94 8.32 +R5N O47 W19 O57 168.94 8.32 +R5N O47 W19 O58 89.68 7.0 +R5N O47 W19 O59 89.68 7.0 +R5N O47 W19 O68 89.68 7.0 +R5N O57 W19 O58 89.68 7.0 +R5N O57 W19 O59 89.68 7.0 +R5N O57 W19 O68 89.68 7.0 +R5N O58 W19 O59 168.32 7.43 +R5N O58 W19 O68 89.68 7.0 +R5N O59 W19 O68 89.68 7.0 +R5N O62 W20 O63 89.68 7.0 +R5N O62 W20 O64 89.68 7.0 +R5N O62 W20 O69 89.68 7.0 +R5N O62 W20 O70 168.94 8.32 +R5N O62 W20 O71 89.68 7.0 +R5N O63 W20 O64 89.68 7.0 +R5N O63 W20 O69 89.68 7.0 +R5N O63 W20 O70 89.68 7.0 +R5N O63 W20 O71 168.94 8.32 +R5N O64 W20 O69 168.32 7.43 +R5N O64 W20 O70 89.68 7.0 +R5N O64 W20 O71 89.68 7.0 +R5N O69 W20 O70 89.68 7.0 +R5N O69 W20 O71 89.68 7.0 +R5N O70 W20 O71 89.68 7.0 +R5N O62 W21 O65 89.68 7.0 +R5N O62 W21 O66 89.68 7.0 +R5N O62 W21 O71 89.68 7.0 +R5N O62 W21 O72 168.94 8.32 +R5N O62 W21 O73 89.68 7.0 +R5N O65 W21 O66 89.68 7.0 +R5N O65 W21 O71 89.68 7.0 +R5N O65 W21 O72 89.68 7.0 +R5N O65 W21 O73 168.94 8.32 +R5N O66 W21 O71 168.32 7.43 +R5N O66 W21 O72 89.68 7.0 +R5N O66 W21 O73 89.68 7.0 +R5N O71 W21 O72 89.68 7.0 +R5N O71 W21 O73 89.68 7.0 +R5N O72 W21 O73 89.68 7.0 +R5N O62 W22 O67 89.68 7.0 +R5N O62 W22 O68 89.68 7.0 +R5N O62 W22 O69 89.68 7.0 +R5N O62 W22 O73 89.68 7.0 +R5N O62 W22 O74 168.94 8.32 +R5N O67 W22 O68 89.68 7.0 +R5N O67 W22 O69 168.94 8.32 +R5N O67 W22 O73 89.68 7.0 +R5N O67 W22 O74 89.68 7.0 +R5N O68 W22 O69 89.68 7.0 +R5N O68 W22 O73 168.32 7.43 +R5N O68 W22 O74 89.68 7.0 +R5N O69 W22 O73 89.68 7.0 +R5N O69 W22 O74 89.68 7.0 +R5N O73 W22 O74 89.68 7.0 diff --git a/r/R5Q.cif b/r/R5Q.cif new file mode 100644 index 000000000..8b1f06080 --- /dev/null +++ b/r/R5Q.cif @@ -0,0 +1,455 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +R5Q R5Q "Co-substituted Keggin silicotungstate" NON-POLYMER 40 40 . + +data_comp_R5Q +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +R5Q W12 W12 W W 11.00 65.639 61.353 32.717 +R5Q W13 W13 W W 11.00 64.108 61.141 35.313 +R5Q W14 W14 W W 11.00 67.737 62.415 34.062 +R5Q W15 W15 W W 11.00 66.225 62.203 36.631 +R5Q W16 W16 W W 11.00 65.213 59.825 37.419 +R5Q W19 W19 W W 11.00 68.107 60.229 32.520 +R5Q W17 W17 W W 11.00 65.654 57.364 35.756 +R5Q W18 W18 W W 11.00 67.044 57.559 33.394 +R5Q W20 W20 W W 11.00 68.971 61.046 36.414 +R5Q W21 W21 W W 11.00 67.965 58.648 37.201 +R5Q W22 W22 W W 11.00 69.335 58.837 34.876 +R5Q CO1 CO1 CO CO 8.00 64.153 58.580 33.373 +R5Q O40 O40 O O -1 64.729 62.178 31.484 +R5Q O41 O41 O O -2 64.429 61.970 33.812 +R5Q O42 O42 O O -1 62.534 61.875 35.207 +R5Q O43 O43 O O -2 66.486 62.853 32.942 +R5Q O44 O44 O O -2 64.611 62.592 36.127 +R5Q O45 O45 O O -2 63.701 60.492 36.875 +R5Q O46 O46 O O -2 66.850 60.929 31.542 +R5Q O47 O47 O O -2 68.684 61.857 32.715 +R5Q O48 O48 O O -1 68.423 64.002 33.860 +R5Q O49 O49 O O -2 66.742 63.168 35.277 +R5Q O50 O50 O O -1 66.271 63.699 37.518 +R5Q O51 O51 O O -2 65.549 61.419 38.028 +R5Q O52 O52 O O -1 64.460 59.409 38.932 +R5Q O53 O53 O O -2 64.651 58.278 36.851 +R5Q O54 O54 O O -1 65.147 55.930 36.601 +R5Q O55 O55 O O -2 66.435 56.393 34.537 +R5Q O56 O56 O O -1 67.635 56.279 32.374 +R5Q O57 O57 O O -2 67.448 58.668 32.111 +R5Q O58 O58 O O -1 69.089 60.054 31.094 +R5Q O59 O59 O OC -1 67.002 60.865 33.713 +R5Q O60 O60 O OC -1 65.673 60.680 35.967 +R5Q O61 O61 O OC -1 66.161 58.514 34.551 +R5Q O62 O62 O OC -1 68.101 59.670 35.790 +R5Q O63 O63 O O -2 69.133 62.134 35.065 +R5Q O64 O64 O O -2 67.797 61.942 37.336 +R5Q O65 O65 O O -2 66.695 59.319 38.187 +R5Q O66 O66 O O -2 67.094 57.213 36.729 +R5Q O67 O67 O O -2 68.603 57.423 34.163 +R5Q O68 O68 O O -2 69.533 59.716 33.385 +R5Q O69 O69 O O -2 70.230 60.092 35.685 +R5Q O70 O70 O O -1 70.172 62.027 37.202 +R5Q O71 O71 O O -2 69.015 59.926 37.745 +R5Q O72 O72 O O -1 68.386 57.737 38.622 +R5Q O73 O73 O O -2 69.351 57.979 36.389 +R5Q O74 O74 O O -1 70.842 58.075 34.455 +R5Q O75 O75 O O -2 64.738 59.994 32.091 +R5Q O76 O76 O O -2 63.221 59.784 34.663 +R5Q O77 O77 O O -2 64.180 57.190 34.843 +R5Q O78 O78 O O -2 65.545 57.382 32.525 +R5Q SI2 SI2 SI SI 0 66.731 59.942 35.004 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R5Q O40 O +R5Q O41 O +R5Q O42 O +R5Q O43 O +R5Q O44 O +R5Q O45 O +R5Q O46 O +R5Q O47 O +R5Q O48 O +R5Q O49 O +R5Q O50 O +R5Q O51 O +R5Q O52 O +R5Q O53 O +R5Q O54 O +R5Q O55 O +R5Q O56 O +R5Q O57 O +R5Q O58 O +R5Q O59 O(SiO3) +R5Q O60 O(SiO3) +R5Q O61 O(SiO3) +R5Q O62 O(SiO3) +R5Q O63 O +R5Q O64 O +R5Q O65 O +R5Q O66 O +R5Q O67 O +R5Q O68 O +R5Q O69 O +R5Q O70 O +R5Q O71 O +R5Q O72 O +R5Q O73 O +R5Q O74 O +R5Q O75 O +R5Q O76 O +R5Q O77 O +R5Q O78 O +R5Q SI2 Si(O)4 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +R5Q O40 W12 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O41 W12 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O41 W13 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O42 W13 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O43 W12 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O43 W14 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O44 W13 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O44 W15 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O45 W13 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O45 W16 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O46 W12 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O46 W19 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O47 W14 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O47 W19 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O48 W14 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O49 W14 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O49 W15 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O50 W15 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O51 W15 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O51 W16 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O52 W16 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O53 W16 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O53 W17 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O54 W17 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O55 W17 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O55 W18 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O56 W18 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O57 W18 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O57 W19 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O58 W19 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O59 W12 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O59 W14 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O59 W19 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O60 W13 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O60 W15 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O60 W16 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O61 W17 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O61 W18 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O62 W20 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O62 W21 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O62 W22 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O63 W14 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O63 W20 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O64 W15 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O64 W20 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O65 W16 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O65 W21 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O66 W17 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O66 W21 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O67 W18 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O67 W22 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O68 W19 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O68 W22 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O69 W20 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O69 W22 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O70 W20 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O71 W20 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O71 W21 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O72 W21 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O73 W21 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O73 W22 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O74 W22 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O75 W12 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O75 CO1 SINGLE n 2.03 0.09 2.03 0.09 +R5Q O76 W13 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O76 CO1 SINGLE n 2.03 0.09 2.03 0.09 +R5Q O77 W17 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O77 CO1 SINGLE n 2.03 0.09 2.03 0.09 +R5Q O78 W18 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O78 CO1 SINGLE n 2.03 0.09 2.03 0.09 +R5Q O59 SI2 SINGLE n 1.609 0.0200 1.609 0.0200 +R5Q O60 SI2 SINGLE n 1.609 0.0200 1.609 0.0200 +R5Q O61 SI2 SINGLE n 1.609 0.0200 1.609 0.0200 +R5Q O62 SI2 SINGLE n 1.609 0.0200 1.609 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +R5Q W12 O41 W13 109.47 5.0 +R5Q W12 O43 W14 109.47 5.0 +R5Q W12 O46 W19 109.47 5.0 +R5Q W12 O59 W14 109.47 5.0 +R5Q W12 O59 W19 109.47 5.0 +R5Q W12 O59 SI2 109.47 5.0 +R5Q W12 O75 CO1 109.47 5.0 +R5Q W13 O44 W15 109.47 5.0 +R5Q W13 O45 W16 109.47 5.0 +R5Q W13 O60 W15 109.47 5.0 +R5Q W13 O60 W16 109.47 5.0 +R5Q W13 O60 SI2 109.47 5.0 +R5Q W13 O76 CO1 109.47 5.0 +R5Q W14 O47 W19 109.47 5.0 +R5Q W14 O49 W15 109.47 5.0 +R5Q W14 O59 W19 109.47 5.0 +R5Q W14 O59 SI2 109.47 5.0 +R5Q W14 O63 W20 109.47 5.0 +R5Q W15 O51 W16 109.47 5.0 +R5Q W15 O60 W16 109.47 5.0 +R5Q W15 O60 SI2 109.47 5.0 +R5Q W15 O64 W20 109.47 5.0 +R5Q W16 O53 W17 109.47 5.0 +R5Q W16 O60 SI2 109.47 5.0 +R5Q W16 O65 W21 109.47 5.0 +R5Q W19 O57 W18 109.47 5.0 +R5Q W19 O59 SI2 109.47 5.0 +R5Q W19 O68 W22 109.47 5.0 +R5Q W17 O55 W18 109.47 5.0 +R5Q W17 O61 W18 109.47 5.0 +R5Q W17 O61 SI2 109.47 5.0 +R5Q W17 O66 W21 109.47 5.0 +R5Q W17 O77 CO1 109.47 5.0 +R5Q W18 O61 SI2 109.47 5.0 +R5Q W18 O67 W22 109.47 5.0 +R5Q W18 O78 CO1 109.47 5.0 +R5Q W20 O62 W21 109.47 5.0 +R5Q W20 O62 W22 109.47 5.0 +R5Q W20 O62 SI2 109.47 5.0 +R5Q W20 O69 W22 109.47 5.0 +R5Q W20 O71 W21 109.47 5.0 +R5Q W21 O62 W22 109.47 5.0 +R5Q W21 O62 SI2 109.47 5.0 +R5Q W21 O73 W22 109.47 5.0 +R5Q W22 O62 SI2 109.47 5.0 +R5Q O59 SI2 O60 109.410 3.00 +R5Q O59 SI2 O61 109.410 3.00 +R5Q O59 SI2 O62 109.410 3.00 +R5Q O60 SI2 O61 109.410 3.00 +R5Q O60 SI2 O62 109.410 3.00 +R5Q O61 SI2 O62 109.410 3.00 +R5Q O75 CO1 O76 90.11 8.47 +R5Q O75 CO1 O77 175.99 11.08 +R5Q O75 CO1 O78 90.11 8.47 +R5Q O76 CO1 O77 90.11 8.47 +R5Q O76 CO1 O78 175.99 11.08 +R5Q O77 CO1 O78 90.11 8.47 +R5Q O40 W12 O41 89.68 7.0 +R5Q O40 W12 O43 89.68 7.0 +R5Q O40 W12 O46 89.68 7.0 +R5Q O40 W12 O59 168.94 8.32 +R5Q O40 W12 O75 89.68 7.0 +R5Q O41 W12 O43 89.68 7.0 +R5Q O41 W12 O46 168.94 8.32 +R5Q O41 W12 O59 89.68 7.0 +R5Q O41 W12 O75 89.68 7.0 +R5Q O43 W12 O46 89.68 7.0 +R5Q O43 W12 O59 89.68 7.0 +R5Q O43 W12 O75 168.32 7.43 +R5Q O46 W12 O59 89.68 7.0 +R5Q O46 W12 O75 89.68 7.0 +R5Q O59 W12 O75 89.68 7.0 +R5Q O41 W13 O42 89.68 7.0 +R5Q O41 W13 O44 89.68 7.0 +R5Q O41 W13 O45 168.94 8.32 +R5Q O41 W13 O60 89.68 7.0 +R5Q O41 W13 O76 89.68 7.0 +R5Q O42 W13 O44 89.68 7.0 +R5Q O42 W13 O45 89.68 7.0 +R5Q O42 W13 O60 168.94 8.32 +R5Q O42 W13 O76 89.68 7.0 +R5Q O44 W13 O45 89.68 7.0 +R5Q O44 W13 O60 89.68 7.0 +R5Q O44 W13 O76 168.32 7.43 +R5Q O45 W13 O60 89.68 7.0 +R5Q O45 W13 O76 89.68 7.0 +R5Q O60 W13 O76 89.68 7.0 +R5Q O43 W14 O47 89.68 7.0 +R5Q O43 W14 O48 89.68 7.0 +R5Q O43 W14 O49 89.68 7.0 +R5Q O43 W14 O59 89.68 7.0 +R5Q O43 W14 O63 168.94 8.32 +R5Q O47 W14 O48 89.68 7.0 +R5Q O47 W14 O49 168.94 8.32 +R5Q O47 W14 O59 89.68 7.0 +R5Q O47 W14 O63 89.68 7.0 +R5Q O48 W14 O49 89.68 7.0 +R5Q O48 W14 O59 168.32 7.43 +R5Q O48 W14 O63 89.68 7.0 +R5Q O49 W14 O59 89.68 7.0 +R5Q O49 W14 O63 89.68 7.0 +R5Q O59 W14 O63 89.68 7.0 +R5Q O44 W15 O49 89.68 7.0 +R5Q O44 W15 O50 89.68 7.0 +R5Q O44 W15 O51 89.68 7.0 +R5Q O44 W15 O60 89.68 7.0 +R5Q O44 W15 O64 168.94 8.32 +R5Q O49 W15 O50 89.68 7.0 +R5Q O49 W15 O51 168.94 8.32 +R5Q O49 W15 O60 89.68 7.0 +R5Q O49 W15 O64 89.68 7.0 +R5Q O50 W15 O51 89.68 7.0 +R5Q O50 W15 O60 168.32 7.43 +R5Q O50 W15 O64 89.68 7.0 +R5Q O51 W15 O60 89.68 7.0 +R5Q O51 W15 O64 89.68 7.0 +R5Q O60 W15 O64 89.68 7.0 +R5Q O45 W16 O51 89.68 7.0 +R5Q O45 W16 O52 89.68 7.0 +R5Q O45 W16 O53 89.68 7.0 +R5Q O45 W16 O60 89.68 7.0 +R5Q O45 W16 O65 168.94 8.32 +R5Q O51 W16 O52 89.68 7.0 +R5Q O51 W16 O53 168.94 8.32 +R5Q O51 W16 O60 89.68 7.0 +R5Q O51 W16 O65 89.68 7.0 +R5Q O52 W16 O53 89.68 7.0 +R5Q O52 W16 O60 168.32 7.43 +R5Q O52 W16 O65 89.68 7.0 +R5Q O53 W16 O60 89.68 7.0 +R5Q O53 W16 O65 89.68 7.0 +R5Q O60 W16 O65 89.68 7.0 +R5Q O53 W17 O54 89.68 7.0 +R5Q O53 W17 O55 168.94 8.32 +R5Q O53 W17 O61 89.68 7.0 +R5Q O53 W17 O66 89.68 7.0 +R5Q O53 W17 O77 89.68 7.0 +R5Q O54 W17 O55 89.68 7.0 +R5Q O54 W17 O61 168.94 8.32 +R5Q O54 W17 O66 89.68 7.0 +R5Q O54 W17 O77 89.68 7.0 +R5Q O55 W17 O61 89.68 7.0 +R5Q O55 W17 O66 89.68 7.0 +R5Q O55 W17 O77 89.68 7.0 +R5Q O61 W17 O66 89.68 7.0 +R5Q O61 W17 O77 89.68 7.0 +R5Q O66 W17 O77 168.32 7.43 +R5Q O55 W18 O56 89.68 7.0 +R5Q O55 W18 O57 168.94 8.32 +R5Q O55 W18 O61 89.68 7.0 +R5Q O55 W18 O67 89.68 7.0 +R5Q O55 W18 O78 89.68 7.0 +R5Q O56 W18 O57 89.68 7.0 +R5Q O56 W18 O61 168.94 8.32 +R5Q O56 W18 O67 89.68 7.0 +R5Q O56 W18 O78 89.68 7.0 +R5Q O57 W18 O61 89.68 7.0 +R5Q O57 W18 O67 89.68 7.0 +R5Q O57 W18 O78 89.68 7.0 +R5Q O61 W18 O67 89.68 7.0 +R5Q O61 W18 O78 89.68 7.0 +R5Q O67 W18 O78 168.32 7.43 +R5Q O46 W19 O47 89.68 7.0 +R5Q O46 W19 O57 89.68 7.0 +R5Q O46 W19 O58 89.68 7.0 +R5Q O46 W19 O59 89.68 7.0 +R5Q O46 W19 O68 168.94 8.32 +R5Q O47 W19 O57 168.94 8.32 +R5Q O47 W19 O58 89.68 7.0 +R5Q O47 W19 O59 89.68 7.0 +R5Q O47 W19 O68 89.68 7.0 +R5Q O57 W19 O58 89.68 7.0 +R5Q O57 W19 O59 89.68 7.0 +R5Q O57 W19 O68 89.68 7.0 +R5Q O58 W19 O59 168.32 7.43 +R5Q O58 W19 O68 89.68 7.0 +R5Q O59 W19 O68 89.68 7.0 +R5Q O62 W20 O63 89.68 7.0 +R5Q O62 W20 O64 89.68 7.0 +R5Q O62 W20 O69 89.68 7.0 +R5Q O62 W20 O70 168.94 8.32 +R5Q O62 W20 O71 89.68 7.0 +R5Q O63 W20 O64 89.68 7.0 +R5Q O63 W20 O69 89.68 7.0 +R5Q O63 W20 O70 89.68 7.0 +R5Q O63 W20 O71 168.94 8.32 +R5Q O64 W20 O69 168.32 7.43 +R5Q O64 W20 O70 89.68 7.0 +R5Q O64 W20 O71 89.68 7.0 +R5Q O69 W20 O70 89.68 7.0 +R5Q O69 W20 O71 89.68 7.0 +R5Q O70 W20 O71 89.68 7.0 +R5Q O62 W21 O65 89.68 7.0 +R5Q O62 W21 O66 89.68 7.0 +R5Q O62 W21 O71 89.68 7.0 +R5Q O62 W21 O72 168.94 8.32 +R5Q O62 W21 O73 89.68 7.0 +R5Q O65 W21 O66 89.68 7.0 +R5Q O65 W21 O71 89.68 7.0 +R5Q O65 W21 O72 89.68 7.0 +R5Q O65 W21 O73 168.94 8.32 +R5Q O66 W21 O71 168.32 7.43 +R5Q O66 W21 O72 89.68 7.0 +R5Q O66 W21 O73 89.68 7.0 +R5Q O71 W21 O72 89.68 7.0 +R5Q O71 W21 O73 89.68 7.0 +R5Q O72 W21 O73 89.68 7.0 +R5Q O62 W22 O67 89.68 7.0 +R5Q O62 W22 O68 89.68 7.0 +R5Q O62 W22 O69 89.68 7.0 +R5Q O62 W22 O73 89.68 7.0 +R5Q O62 W22 O74 168.94 8.32 +R5Q O67 W22 O68 89.68 7.0 +R5Q O67 W22 O69 168.94 8.32 +R5Q O67 W22 O73 89.68 7.0 +R5Q O67 W22 O74 89.68 7.0 +R5Q O68 W22 O69 89.68 7.0 +R5Q O68 W22 O73 168.32 7.43 +R5Q O68 W22 O74 89.68 7.0 +R5Q O69 W22 O73 89.68 7.0 +R5Q O69 W22 O74 89.68 7.0 +R5Q O73 W22 O74 89.68 7.0 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +R5Q chir_1 SI2 O59 O60 O61 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R5Q acedrg 311 'dictionary generator' +R5Q 'acedrg_database' 12 'data source' +R5Q rdkit 2019.09.1 'Chemoinformatics tool' +R5Q servalcat 0.4.93 'optimization tool' +R5Q metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/R6A.cif b/r/R6A.cif index fac8e3229..a3c731b75 100644 --- a/r/R6A.cif +++ b/r/R6A.cif @@ -7,136 +7,137 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -R6A R6A 'RUTHENIUM WIRE, 6 CARBON LINKER ' NON-POLYMER 118 55 . +R6A R6A "RUTHENIUM WIRE, 6 CARBON LINKER" NON-POLYMER 117 54 . data_comp_R6A loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -R6A CM1 C CH3 0.000 0.073 0.021 -0.031 -R6A HM13 H H 0.000 -0.260 -0.264 -1.028 -R6A HM12 H H 0.000 -0.266 1.033 0.191 -R6A HM11 H H 0.000 1.161 -0.017 0.015 -R6A NNG N N 0.000 -0.486 -0.904 0.950 -R6A CM2 C CH3 0.000 0.405 -1.628 1.866 -R6A HM21 H H 0.000 0.550 -1.041 2.774 -R6A HM22 H H 0.000 -0.040 -2.590 2.124 -R6A HM23 H H 0.000 1.369 -1.792 1.383 -R6A CNE C CR6 0.000 -1.869 -1.012 1.058 -R6A CND C CR16 0.000 -2.412 -1.879 1.974 -R6A HND H H 0.000 -1.767 -2.451 2.624 -R6A CNC C CR16 0.000 -3.767 -2.018 2.064 -R6A HNC H H 0.000 -4.137 -2.729 2.788 -R6A CNB C CR16 0.000 -4.692 -1.348 1.331 -R6A HNB H H 0.000 -5.751 -1.503 1.477 -R6A CNA C CR6 0.000 -4.222 -0.475 0.403 -R6A CNF C CR16 0.000 -2.828 -0.332 0.291 -R6A HNF H H 0.000 -2.462 0.363 -0.450 -R6A OL5 O O2 0.000 -5.052 0.246 -0.391 -R6A CL4 C CH2 0.000 -6.393 -0.101 -0.054 -R6A HL61 H H 0.000 -6.596 0.137 0.991 -R6A HL62 H H 0.000 -6.565 -1.163 -0.223 -R6A CL3 C CH2 0.000 -7.319 0.715 -0.951 -R6A HL51 H H 0.000 -7.154 0.481 -2.004 -R6A HL52 H H 0.000 -7.180 1.785 -0.792 -R6A CL2 C CH2 0.000 -8.740 0.319 -0.555 -R6A HL41 H H 0.000 -8.920 0.547 0.495 -R6A HL42 H H 0.000 -8.900 -0.746 -0.727 -R6A CL1 C CH2 0.000 -9.695 1.119 -1.419 -R6A HL31 H H 0.000 -9.531 0.897 -2.474 -R6A HL32 H H 0.000 -9.558 2.188 -1.248 -R6A CL0 C CH2 0.000 -11.107 0.719 -1.028 -R6A HL21 H H 0.000 -11.296 0.958 0.018 -R6A HL22 H H 0.000 -11.259 -0.348 -1.189 -R6A CL5 C CH2 0.000 -12.066 1.511 -1.914 -R6A HL11 H H 0.000 -11.934 1.232 -2.959 -R6A HL12 H H 0.000 -11.892 2.580 -1.799 -R6A CA0 C CR6 0.000 -13.456 1.182 -1.481 -R6A CAK C CR66 0.000 -14.278 1.909 -0.661 -R6A CAM C CR16 0.000 -14.081 0.097 -2.075 -R6A HAM H H 0.000 -13.530 -0.460 -2.823 -R6A CAN C CR16 0.000 -15.320 -0.303 -1.783 -R6A HAN H H 0.000 -15.702 -1.154 -2.330 -R6A NAA N NR6 0.000 -16.148 0.258 -0.863 -R6A CAB C CR66 0.000 -15.669 1.485 -0.382 -R6A RU RU RU 0.000 -17.942 -0.170 -0.064 -R6A NBA N NT 0.000 -19.033 0.633 -1.637 -R6A CBB C CH2 0.000 -18.494 0.645 -2.918 -R6A HBB H H 0.000 -17.851 -0.218 -3.024 -R6A HBB1 H H 0.000 -17.907 1.546 -3.030 -R6A CBC C CH2 0.000 -19.570 0.607 -3.980 -R6A HBC H H 0.000 -19.845 -0.438 -4.134 -R6A HBC1 H H 0.000 -19.141 1.008 -4.900 -R6A CBD C CH2 0.000 -20.769 1.385 -3.614 -R6A HBD H H 0.000 -21.571 0.943 -4.209 -R6A HBD0 H H 0.000 -20.560 2.393 -3.979 -R6A CBE C CH2 0.000 -21.133 1.440 -2.362 -R6A HBE0 H H 0.000 -22.194 1.325 -2.334 -R6A HBE H H 0.000 -20.871 2.408 -1.996 -R6A CBF C CH1 0.000 -20.492 0.389 -1.503 -R6A HBF H H 0.000 -20.782 -0.626 -1.786 -R6A CBG C CH1 0.000 -20.764 0.697 -0.036 -R6A HBG H H 0.000 -20.394 1.697 0.185 -R6A CBH C CH2 0.000 -22.219 0.619 0.368 -R6A HBH H H 0.000 -22.634 -0.341 0.065 -R6A HBH1 H H 0.000 -22.777 1.422 -0.109 -R6A CBI C CH2 0.000 -22.316 0.761 1.883 -R6A HBI H H 0.000 -23.355 0.633 2.182 -R6A HBI1 H H 0.000 -21.977 1.757 2.165 -R6A CBJ C CH2 0.000 -21.466 -0.271 2.567 -R6A HBJ H H 0.000 -21.907 -1.249 2.367 -R6A HBJ1 H H 0.000 -21.499 -0.071 3.638 -R6A CBK C CH2 0.000 -20.022 -0.258 2.092 -R6A HBK1 H H 0.000 -19.524 -1.124 2.510 -R6A HBK H H 0.000 -19.554 0.642 2.469 -R6A NBL N NT 0.000 -19.919 -0.290 0.673 -R6A NCA N NT 0.000 -17.208 -1.161 1.629 -R6A CCB C CH2 0.000 -16.361 -0.331 2.435 -R6A HCB H H 0.000 -16.906 0.534 2.810 -R6A HCB1 H H 0.000 -15.493 0.006 1.868 -R6A CCC C CH2 0.000 -15.901 -1.192 3.607 -R6A HCC H H 0.000 -16.790 -1.482 4.170 -R6A HCC1 H H 0.000 -15.259 -0.573 4.236 -R6A CCD C CH2 0.000 -15.149 -2.427 3.180 -R6A HCD H H 0.000 -14.883 -3.014 4.059 -R6A HCD1 H H 0.000 -14.241 -2.136 2.651 -R6A CCE C CH2 0.000 -16.030 -3.261 2.258 -R6A HCE1 H H 0.000 -16.903 -3.637 2.777 -R6A HCE H H 0.000 -15.482 -4.090 1.828 -R6A CCF C CH1 0.000 -16.456 -2.332 1.177 -R6A HCF H H 0.000 -15.500 -1.903 0.807 -R6A CCG C CH1 0.000 -17.019 -2.999 -0.008 -R6A HCG H H 0.000 -16.237 -2.700 -0.729 -R6A CCH C C1 0.000 -16.981 -4.505 -0.280 -R6A HCH H H 0.000 -16.918 -5.274 0.480 -R6A CCI C C1 0.000 -17.046 -4.764 -1.813 -R6A HCI H H 0.000 -16.380 -5.428 -2.361 -R6A CCJ C CH2 0.000 -18.167 -3.962 -2.433 -R6A HCJ H H 0.000 -19.112 -4.413 -2.135 -R6A HCJ1 H H 0.000 -18.065 -4.017 -3.515 -R6A CCK C CH2 0.000 -18.137 -2.487 -1.986 -R6A HCK1 H H 0.000 -19.028 -2.036 -2.419 -R6A HCK H H 0.000 -17.252 -2.062 -2.456 -R6A NCL N NT 0.000 -18.104 -2.227 -0.570 -R6A NAD N NR6 0.000 -17.695 1.701 0.727 -R6A CAC C CR66 0.000 -16.443 2.213 0.404 -R6A CAE C CR16 0.000 -18.374 2.566 1.562 -R6A HAE H H 0.000 -19.418 2.341 1.731 -R6A CAF C CR16 0.000 -17.894 3.658 2.193 -R6A HAF H H 0.000 -18.546 4.182 2.882 -R6A CAG C CR16 0.000 -16.620 4.139 2.005 -R6A HAG H H 0.000 -16.237 5.028 2.483 -R6A CAH C CR66 0.000 -15.890 3.364 1.144 -R6A CAI C CR16 0.000 -14.542 3.753 0.885 -R6A HAI H H 0.000 -14.134 4.621 1.379 -R6A CAJ C CR16 0.000 -13.779 3.058 0.039 -R6A HAJ H H 0.000 -12.759 3.368 -0.123 +R6A RU RU RU RU 6.00 8.073 14.996 22.421 +R6A CM2 CM2 C CH3 0 4.077 -0.723 25.998 +R6A NNG NNG N NH0 0 3.658 -0.388 24.626 +R6A CM1 CM1 C CH3 0 2.584 -1.228 24.069 +R6A CNE CNE C CR6 0 4.239 0.663 23.898 +R6A CNF CNF C CR16 0 5.254 1.483 24.450 +R6A CNA CNA C CR6 0 5.830 2.528 23.726 +R6A CNB CNB C CR16 0 5.418 2.785 22.432 +R6A CNC CNC C CR16 0 4.438 2.007 21.868 +R6A CND CND C CR16 0 3.852 0.969 22.566 +R6A OL5 OL5 O O 0 6.818 3.428 24.080 +R6A CL4 CL4 C CH2 0 7.502 3.437 25.360 +R6A CL3 CL3 C CH2 0 7.416 4.824 25.967 +R6A CL2 CL2 C CH2 0 7.808 5.995 25.059 +R6A CL1 CL1 C CH2 0 8.778 7.028 25.627 +R6A CAK CAK C CR66 0 8.981 12.007 25.293 +R6A CAJ CAJ C CR16 0 8.966 12.125 26.742 +R6A CAB CAB C CR66 0 8.635 13.147 24.548 +R6A CAC CAC C CR66 0 8.289 14.359 25.202 +R6A CAH CAH C CR66 0 8.285 14.431 26.604 +R6A CA0 CA0 C CR6 0 9.344 10.778 24.540 +R6A CAI CAI C CR16 0 8.637 13.271 27.357 +R6A CAG CAG C CR16 0 7.940 15.654 27.213 +R6A CAF CAF C CR16 0 7.649 16.741 26.439 +R6A CAE CAE C CR16 0 7.676 16.629 25.039 +R6A NAD NAD N NRD6 -1 7.966 15.475 24.439 +R6A NAA NAA N NRD6 -1 8.629 13.130 23.157 +R6A CAN CAN C CR16 0 8.989 12.043 22.487 +R6A CAM CAM C CR16 0 9.389 10.867 23.135 +R6A NCL NCL N NRD6 -1 7.434 16.886 21.880 +R6A CCK CCK C CH2 0 8.294 18.006 21.444 +R6A CCJ CCJ C CH2 0 7.702 19.334 21.872 +R6A CCI CCI C CR16 0 6.235 19.396 21.716 +R6A CCG CCG C CH1 0 5.986 16.932 21.479 +R6A CCH CCH C CR16 0 5.456 18.337 21.548 +R6A CCF CCF C CH1 0 5.142 15.811 22.144 +R6A CCE CCE C CH2 0 4.343 16.134 23.402 +R6A CCD CCD C CH2 0 3.606 14.906 23.989 +R6A CCC CCC C CH2 0 4.525 13.704 24.188 +R6A CCB CCB C CH2 0 5.346 13.398 22.964 +R6A NCA NCA N NRD6 -1 6.018 14.616 22.429 +R6A NBL NBL N NRD6 -1 8.295 14.379 20.411 +R6A CBK CBK C CH2 0 7.177 14.083 19.462 +R6A CL0 CL0 C CH2 0 9.147 8.151 24.658 +R6A CBJ CBJ C CH2 0 7.580 13.150 18.352 +R6A CBI CBI C CH2 0 8.878 13.583 17.681 +R6A CL5 CL5 C CH2 0 9.733 9.458 25.229 +R6A CBG CBG C CH1 0 9.617 14.782 19.829 +R6A CBH CBH C CH2 0 10.007 13.828 18.704 +R6A CBF CBF C CH1 0 10.695 14.917 20.959 +R6A CBE CBE C CH2 0 11.918 15.753 20.598 +R6A CBD CBD C CH2 0 12.938 15.861 21.754 +R6A CBC CBC C CH2 0 12.297 16.341 23.051 +R6A CBB CBB C CH2 0 11.045 15.576 23.392 +R6A NBA NBA N NRD6 -1 10.112 15.470 22.230 +R6A HM23 HM23 H H 0 3.585 -1.488 26.345 +R6A HM22 HM22 H H 0 3.915 0.036 26.585 +R6A HM21 HM21 H H 0 5.025 -0.943 26.008 +R6A HM13 HM13 H H 0 2.280 -1.892 24.712 +R6A HM12 HM12 H H 0 2.909 -1.694 23.278 +R6A HM11 HM11 H H 0 1.824 -0.670 23.826 +R6A HNF HNF H H 0 5.541 1.319 25.326 +R6A HNB HNB H H 0 5.809 3.492 21.941 +R6A HNC HNC H H 0 4.159 2.186 20.987 +R6A HND HND H H 0 3.185 0.462 22.143 +R6A HL61 HL61 H H 0 8.445 3.192 25.229 +R6A HL62 HL62 H H 0 7.106 2.788 25.974 +R6A HL51 HL51 H H 0 7.983 4.840 26.770 +R6A HL52 HL52 H H 0 6.491 4.968 26.267 +R6A HL41 HL41 H H 0 6.984 6.464 24.800 +R6A HL42 HL42 H H 0 8.200 5.639 24.230 +R6A HL31 HL31 H H 0 9.604 6.569 25.898 +R6A HL32 HL32 H H 0 8.379 7.423 26.433 +R6A HAJ HAJ H H 0 9.189 11.385 27.267 +R6A HAI HAI H H 0 8.635 13.312 28.295 +R6A HAG HAG H H 0 7.910 15.722 28.149 +R6A HAF HAF H H 0 7.431 17.561 26.839 +R6A HAE HAE H H 0 7.486 17.389 24.519 +R6A HAN HAN H H 0 8.975 12.055 21.547 +R6A HAM HAM H H 0 9.710 10.142 22.627 +R6A HCK HCK H H 0 8.384 17.981 20.471 +R6A HCK1 HCK1 H H 0 9.181 17.907 21.832 +R6A HCJ HCJ H H 0 8.100 20.053 21.345 +R6A HCJ1 HCJ1 H H 0 7.921 19.501 22.809 +R6A HCI HCI H H 0 5.812 20.243 21.737 +R6A HCG HCG H H 0 5.983 16.743 20.509 +R6A HCH HCH H H 0 4.524 18.477 21.451 +R6A HCF HCF H H 0 4.495 15.496 21.466 +R6A HCE HCE H H 0 3.678 16.827 23.187 +R6A HCE1 HCE1 H H 0 4.951 16.502 24.082 +R6A HCD HCD H H 0 2.872 14.655 23.386 +R6A HCD1 HCD1 H H 0 3.209 15.155 24.852 +R6A HCC HCC H H 0 4.001 12.935 24.404 +R6A HCC1 HCC1 H H 0 5.117 13.874 24.918 +R6A HCB HCB H H 0 4.780 13.038 22.280 +R6A HCB1 HCB1 H H 0 6.003 12.738 23.179 +R6A HBK HBK H H 0 6.871 14.910 19.091 +R6A HBK1 HBK1 H H 0 6.454 13.694 19.952 +R6A HL21 HL21 H H 0 8.341 8.382 24.145 +R6A HL22 HL22 H H 0 9.795 7.788 24.015 +R6A HBJ HBJ H H 0 6.879 13.126 17.704 +R6A HBJ1 HBJ1 H H 0 7.683 12.272 18.712 +R6A HBI HBI H H 0 8.723 14.407 17.169 +R6A HBI1 HBI1 H H 0 9.165 12.888 17.050 +R6A HL11 HL11 H H 0 9.494 9.508 26.180 +R6A HL12 HL12 H H 0 10.714 9.383 25.215 +R6A HBG HBG H H 0 9.473 15.676 19.431 +R6A HBH HBH H H 0 10.788 14.196 18.233 +R6A HBH1 HBH1 H H 0 10.273 12.965 19.097 +R6A HBF HBF H H 0 11.010 14.006 21.185 +R6A HBE HBE H H 0 11.621 16.657 20.345 +R6A HBE1 HBE1 H H 0 12.362 15.353 19.817 +R6A HBD HBD H H 0 13.650 16.485 21.494 +R6A HBD1 HBD1 H H 0 13.351 14.982 21.901 +R6A HBC HBC H H 0 12.077 17.267 22.975 +R6A HBC1 HBC1 H H 0 12.919 16.242 23.770 +R6A HBB HBB H H 0 10.592 16.017 24.109 +R6A HBB1 HBB1 H H 0 11.276 14.694 23.686 loop_ _chem_comp_tree.comp_id @@ -144,273 +145,396 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -R6A CM1 n/a NNG START -R6A HM13 CM1 . . -R6A HM12 CM1 . . -R6A HM11 CM1 . . -R6A NNG CM1 CNE . -R6A CM2 NNG HM23 . -R6A HM21 CM2 . . -R6A HM22 CM2 . . -R6A HM23 CM2 . . -R6A CNE NNG CND . -R6A CND CNE CNC . -R6A HND CND . . -R6A CNC CND CNB . -R6A HNC CNC . . -R6A CNB CNC CNA . -R6A HNB CNB . . -R6A CNA CNB OL5 . -R6A CNF CNA HNF . -R6A HNF CNF . . -R6A OL5 CNA CL4 . -R6A CL4 OL5 CL3 . -R6A HL61 CL4 . . -R6A HL62 CL4 . . -R6A CL3 CL4 CL2 . -R6A HL51 CL3 . . -R6A HL52 CL3 . . -R6A CL2 CL3 CL1 . -R6A HL41 CL2 . . -R6A HL42 CL2 . . -R6A CL1 CL2 CL0 . -R6A HL31 CL1 . . -R6A HL32 CL1 . . -R6A CL0 CL1 CL5 . -R6A HL21 CL0 . . -R6A HL22 CL0 . . -R6A CL5 CL0 CA0 . -R6A HL11 CL5 . . -R6A HL12 CL5 . . -R6A CA0 CL5 CAM . -R6A CAK CA0 . . -R6A CAM CA0 CAN . -R6A HAM CAM . . -R6A CAN CAM NAA . -R6A HAN CAN . . -R6A NAA CAN RU . -R6A CAB NAA . . -R6A RU NAA NAD . -R6A NBA RU CBF . -R6A CBB NBA CBC . -R6A HBB CBB . . -R6A HBB1 CBB . . -R6A CBC CBB CBD . -R6A HBC CBC . . -R6A HBC1 CBC . . -R6A CBD CBC CBE . -R6A HBD CBD . . -R6A HBD0 CBD . . -R6A CBE CBD HBE . -R6A HBE0 CBE . . -R6A HBE CBE . . -R6A CBF NBA CBG . -R6A HBF CBF . . -R6A CBG CBF NBL . -R6A HBG CBG . . -R6A CBH CBG CBI . -R6A HBH CBH . . -R6A HBH1 CBH . . -R6A CBI CBH CBJ . -R6A HBI CBI . . -R6A HBI1 CBI . . -R6A CBJ CBI CBK . -R6A HBJ CBJ . . -R6A HBJ1 CBJ . . -R6A CBK CBJ HBK . -R6A HBK1 CBK . . -R6A HBK CBK . . -R6A NBL CBG . . -R6A NCA RU CCF . -R6A CCB NCA CCC . -R6A HCB CCB . . -R6A HCB1 CCB . . -R6A CCC CCB CCD . -R6A HCC CCC . . -R6A HCC1 CCC . . -R6A CCD CCC CCE . -R6A HCD CCD . . -R6A HCD1 CCD . . -R6A CCE CCD HCE . -R6A HCE1 CCE . . -R6A HCE CCE . . -R6A CCF NCA CCG . -R6A HCF CCF . . -R6A CCG CCF NCL . -R6A HCG CCG . . -R6A CCH CCG CCI . -R6A HCH CCH . . -R6A CCI CCH CCJ . -R6A HCI CCI . . -R6A CCJ CCI CCK . -R6A HCJ CCJ . . -R6A HCJ1 CCJ . . -R6A CCK CCJ HCK . -R6A HCK1 CCK . . -R6A HCK CCK . . -R6A NCL CCG . . -R6A NAD RU CAE . -R6A CAC NAD . . -R6A CAE NAD CAF . -R6A HAE CAE . . -R6A CAF CAE CAG . -R6A HAF CAF . . -R6A CAG CAF CAH . -R6A HAG CAG . . -R6A CAH CAG CAI . -R6A CAI CAH CAJ . -R6A HAI CAI . . -R6A CAJ CAI HAJ . -R6A HAJ CAJ . END -R6A CNE CNF . ADD -R6A CAK CAJ . ADD -R6A CAK CAB . ADD -R6A CAB CAC . ADD -R6A CAC CAH . ADD -R6A RU NCL . ADD -R6A RU NBL . ADD -R6A NCL CCK . ADD -R6A CCF CCE . ADD -R6A NBL CBK . ADD -R6A CBF CBE . ADD +R6A CM1 n/a NNG START +R6A HM13 CM1 . . +R6A HM12 CM1 . . +R6A HM11 CM1 . . +R6A NNG CM1 CNE . +R6A CM2 NNG HM23 . +R6A HM21 CM2 . . +R6A HM22 CM2 . . +R6A HM23 CM2 . . +R6A CNE NNG CND . +R6A CND CNE CNC . +R6A HND CND . . +R6A CNC CND CNB . +R6A HNC CNC . . +R6A CNB CNC CNA . +R6A HNB CNB . . +R6A CNA CNB OL5 . +R6A CNF CNA HNF . +R6A HNF CNF . . +R6A OL5 CNA CL4 . +R6A CL4 OL5 CL3 . +R6A HL61 CL4 . . +R6A HL62 CL4 . . +R6A CL3 CL4 CL2 . +R6A HL51 CL3 . . +R6A HL52 CL3 . . +R6A CL2 CL3 CL1 . +R6A HL41 CL2 . . +R6A HL42 CL2 . . +R6A CL1 CL2 CL0 . +R6A HL31 CL1 . . +R6A HL32 CL1 . . +R6A CL0 CL1 CL5 . +R6A HL21 CL0 . . +R6A HL22 CL0 . . +R6A CL5 CL0 CA0 . +R6A HL11 CL5 . . +R6A HL12 CL5 . . +R6A CA0 CL5 CAM . +R6A CAK CA0 . . +R6A CAM CA0 CAN . +R6A HAM CAM . . +R6A CAN CAM NAA . +R6A HAN CAN . . +R6A NAA CAN RU . +R6A CAB NAA . . +R6A RU NAA NAD . +R6A NBA RU CBF . +R6A CBB NBA CBC . +R6A HBB CBB . . +R6A HBB1 CBB . . +R6A CBC CBB CBD . +R6A HBC CBC . . +R6A HBC1 CBC . . +R6A CBD CBC CBE . +R6A HBD CBD . . +R6A HBD0 CBD . . +R6A CBE CBD HBE . +R6A HBE0 CBE . . +R6A HBE CBE . . +R6A CBF NBA CBG . +R6A HBF CBF . . +R6A CBG CBF NBL . +R6A HBG CBG . . +R6A CBH CBG CBI . +R6A HBH CBH . . +R6A HBH1 CBH . . +R6A CBI CBH CBJ . +R6A HBI CBI . . +R6A HBI1 CBI . . +R6A CBJ CBI CBK . +R6A HBJ CBJ . . +R6A HBJ1 CBJ . . +R6A CBK CBJ HBK . +R6A HBK1 CBK . . +R6A HBK CBK . . +R6A NBL CBG . . +R6A NCA RU CCF . +R6A CCB NCA CCC . +R6A HCB CCB . . +R6A HCB1 CCB . . +R6A CCC CCB CCD . +R6A HCC CCC . . +R6A HCC1 CCC . . +R6A CCD CCC CCE . +R6A HCD CCD . . +R6A HCD1 CCD . . +R6A CCE CCD HCE . +R6A HCE1 CCE . . +R6A HCE CCE . . +R6A CCF NCA CCG . +R6A HCF CCF . . +R6A CCG CCF NCL . +R6A HCG CCG . . +R6A CCH CCG CCI . +R6A HCH CCH . . +R6A CCI CCH CCJ . +R6A HCI CCI . . +R6A CCJ CCI CCK . +R6A HCJ CCJ . . +R6A HCJ1 CCJ . . +R6A CCK CCJ HCK . +R6A HCK1 CCK . . +R6A HCK CCK . . +R6A NCL CCG . . +R6A NAD RU CAE . +R6A CAC NAD . . +R6A CAE NAD CAF . +R6A HAE CAE . . +R6A CAF CAE CAG . +R6A HAF CAF . . +R6A CAG CAF CAH . +R6A HAG CAG . . +R6A CAH CAG CAI . +R6A CAI CAH CAJ . +R6A HAI CAI . . +R6A CAJ CAI HAJ . +R6A HAJ CAJ . END +R6A CNE CNF . ADD +R6A CAK CAJ . ADD +R6A CAK CAB . ADD +R6A CAB CAC . ADD +R6A CAC CAH . ADD +R6A RU NCL . ADD +R6A RU NBL . ADD +R6A NCL CCK . ADD +R6A CCF CCE . ADD +R6A NBL CBK . ADD +R6A CBF CBE . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R6A CM2 C(NC[6a]C)(H)3 +R6A NNG N(C[6a]C[6a]2)(CH3)2 +R6A CM1 C(NC[6a]C)(H)3 +R6A CNE C[6a](C[6a]C[6a]H)2(NCC){1|C<3>,1|H<1>,1|O<2>} +R6A CNF C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +R6A CNA C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|H<1>,1|N<3>} +R6A CNB C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +R6A CNC C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|N<3>,1|O<2>} +R6A CND C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +R6A OL5 O(C[6a]C[6a]2)(CCHH) +R6A CL4 C(OC[6a])(CCHH)(H)2 +R6A CL3 C(CCHH)(CHHO)(H)2 +R6A CL2 C(CCHH)2(H)2 +R6A CL1 C(CCHH)2(H)2 +R6A CAK C[6,6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(C[6]C[6]C){1|N<2>,2|C<3>,2|H<1>} +R6A CAJ C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6,6a]H)(H){1|C<4>,1|N<2>,3|C<3>} +R6A CAB C[6,6a](C[6,6a]C[6,6a]N[6])(C[6,6a]C[6a]C[6])(N[6]C[6]){1|C<4>,2|H<1>,4|C<3>} +R6A CAC C[6,6a](C[6,6a]C[6,6a]N[6])(C[6,6a]C[6a]C[6])(N[6]C[6]){3|H<1>,4|C<3>} +R6A CAH C[6,6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(C[6]C[6]H){1|N<2>,2|C<3>,2|H<1>} +R6A CA0 C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCHH){1|N<2>,2|C<3>,2|H<1>} +R6A CAI C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +R6A CAG C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(H){1|N<2>,2|C<3>,2|H<1>} +R6A CAF C[6](C[6]C[6,6a]H)(C[6]N[6]H)(H){2|C<3>} +R6A CAE C[6](N[6]C[6,6a])(C[6]C[6]H)(H){1|H<1>,2|C<3>} +R6A NAD N[6](C[6,6a]C[6,6a]2)(C[6]C[6]H){1|H<1>,1|N<2>,3|C<3>} +R6A NAA N[6](C[6,6a]C[6,6a]2)(C[6]C[6]H){1|H<1>,1|N<2>,3|C<3>} +R6A CAN C[6](N[6]C[6,6a])(C[6]C[6]H)(H){1|C<4>,2|C<3>} +R6A CAM C[6](C[6]C[6,6a]C)(C[6]N[6]H)(H){2|C<3>} +R6A NCL N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>} +R6A CCK C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +R6A CCJ C[6](C[6]N[6]HH)(C[6]C[6]H)(H)2{1|C<4>,1|H<1>} +R6A CCI C[6](C[6]C[6]HH)(C[6]C[6]H)(H){1|C<4>,1|N<2>,3|H<1>} +R6A CCG C[6](C[6]C[6]N[6]H)(C[6]C[6]H)(N[6]C[6])(H){3|C<4>,5|H<1>} +R6A CCH C[6](C[6]C[6]N[6]H)(C[6]C[6]H)(H){1|N<2>,2|C<4>,3|H<1>} +R6A CCF C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){1|C<3>,2|C<4>,5|H<1>} +R6A CCE C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,3|H<1>} +R6A CCD C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +R6A CCC C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +R6A CCB C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +R6A NCA N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,5|H<1>} +R6A NBL N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} +R6A CBK C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +R6A CL0 C(CC[6]HH)(CCHH)(H)2 +R6A CBJ C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +R6A CBI C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +R6A CL5 C(C[6]C[6,6a]C[6])(CCHH)(H)2 +R6A CBG C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} +R6A CBH C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} +R6A CBF C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} +R6A CBE C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} +R6A CBD C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +R6A CBC C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +R6A CBB C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +R6A NBA N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} +R6A HM23 H(CHHN) +R6A HM22 H(CHHN) +R6A HM21 H(CHHN) +R6A HM13 H(CHHN) +R6A HM12 H(CHHN) +R6A HM11 H(CHHN) +R6A HNF H(C[6a]C[6a]2) +R6A HNB H(C[6a]C[6a]2) +R6A HNC H(C[6a]C[6a]2) +R6A HND H(C[6a]C[6a]2) +R6A HL61 H(CCHO) +R6A HL62 H(CCHO) +R6A HL51 H(CCCH) +R6A HL52 H(CCCH) +R6A HL41 H(CCCH) +R6A HL42 H(CCCH) +R6A HL31 H(CCCH) +R6A HL32 H(CCCH) +R6A HAJ H(C[6a]C[6,6a]C[6a]) +R6A HAI H(C[6a]C[6,6a]C[6a]) +R6A HAG H(C[6]C[6,6a]C[6]) +R6A HAF H(C[6]C[6]2) +R6A HAE H(C[6]C[6]N[6]) +R6A HAN H(C[6]C[6]N[6]) +R6A HAM H(C[6]C[6]2) +R6A HCK H(C[6]C[6]N[6]H) +R6A HCK1 H(C[6]C[6]N[6]H) +R6A HCJ H(C[6]C[6]2H) +R6A HCJ1 H(C[6]C[6]2H) +R6A HCI H(C[6]C[6]2) +R6A HCG H(C[6]C[6]2N[6]) +R6A HCH H(C[6]C[6]2) +R6A HCF H(C[6]C[6]2N[6]) +R6A HCE H(C[6]C[6]2H) +R6A HCE1 H(C[6]C[6]2H) +R6A HCD H(C[6]C[6]2H) +R6A HCD1 H(C[6]C[6]2H) +R6A HCC H(C[6]C[6]2H) +R6A HCC1 H(C[6]C[6]2H) +R6A HCB H(C[6]C[6]N[6]H) +R6A HCB1 H(C[6]C[6]N[6]H) +R6A HBK H(C[6]C[6]N[6]H) +R6A HBK1 H(C[6]C[6]N[6]H) +R6A HL21 H(CCCH) +R6A HL22 H(CCCH) +R6A HBJ H(C[6]C[6]2H) +R6A HBJ1 H(C[6]C[6]2H) +R6A HBI H(C[6]C[6]2H) +R6A HBI1 H(C[6]C[6]2H) +R6A HL11 H(CC[6]CH) +R6A HL12 H(CC[6]CH) +R6A HBG H(C[6]C[6]2N[6]) +R6A HBH H(C[6]C[6]2H) +R6A HBH1 H(C[6]C[6]2H) +R6A HBF H(C[6]C[6]2N[6]) +R6A HBE H(C[6]C[6]2H) +R6A HBE1 H(C[6]C[6]2H) +R6A HBD H(C[6]C[6]2H) +R6A HBD1 H(C[6]C[6]2H) +R6A HBC H(C[6]C[6]2H) +R6A HBC1 H(C[6]C[6]2H) +R6A HBB H(C[6]C[6]N[6]H) +R6A HBB1 H(C[6]C[6]N[6]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R6A CM2 NNG single 1.465 0.020 1.465 0.020 -R6A HM23 CM2 single 1.089 0.010 0.989 0.005 -R6A HM22 CM2 single 1.089 0.010 0.989 0.005 -R6A HM21 CM2 single 1.089 0.010 0.989 0.005 -R6A NNG CM1 single 1.465 0.020 1.465 0.020 -R6A CNE NNG single 1.397 0.020 1.397 0.020 -R6A HM13 CM1 single 1.089 0.010 0.989 0.005 -R6A HM12 CM1 single 1.089 0.010 0.989 0.005 -R6A HM11 CM1 single 1.089 0.010 0.989 0.005 -R6A CNE CNF single 1.388 0.020 1.388 0.020 -R6A CND CNE double 1.390 0.020 1.390 0.020 -R6A CNF CNA double 1.386 0.020 1.386 0.020 -R6A HNF CNF single 1.082 0.013 0.975 0.010 -R6A CNA CNB single 1.388 0.020 1.388 0.020 -R6A OL5 CNA single 1.359 0.020 1.359 0.020 -R6A CNB CNC double 1.383 0.020 1.383 0.020 -R6A HNB CNB single 1.082 0.013 0.975 0.010 -R6A CNC CND single 1.381 0.020 1.381 0.020 -R6A HNC CNC single 1.082 0.013 0.975 0.010 -R6A HND CND single 1.082 0.013 0.975 0.010 -R6A CL4 OL5 single 1.429 0.020 1.429 0.020 -R6A CL3 CL4 single 1.530 0.020 1.530 0.020 -R6A HL61 CL4 single 1.089 0.010 0.989 0.005 -R6A HL62 CL4 single 1.089 0.010 0.989 0.005 -R6A CL2 CL3 single 1.530 0.020 1.530 0.020 -R6A HL51 CL3 single 1.089 0.010 0.989 0.005 -R6A HL52 CL3 single 1.089 0.010 0.989 0.005 -R6A CL1 CL2 single 1.530 0.020 1.530 0.020 -R6A HL41 CL2 single 1.089 0.010 0.989 0.005 -R6A HL42 CL2 single 1.089 0.010 0.989 0.005 -R6A CL0 CL1 single 1.530 0.020 1.530 0.020 -R6A HL31 CL1 single 1.089 0.010 0.989 0.005 -R6A HL32 CL1 single 1.089 0.010 0.989 0.005 -R6A CAK CAJ single 1.458 0.020 1.458 0.020 -R6A CAK CAB single 1.470 0.020 1.470 0.020 -R6A CAK CA0 double 1.387 0.020 1.387 0.020 -R6A CAJ CAI double 1.355 0.020 1.355 0.020 -R6A HAJ CAJ single 1.082 0.013 0.975 0.010 -R6A CAB CAC double 1.324 0.020 1.324 0.020 -R6A CAB NAA single 1.399 0.020 1.399 0.020 -R6A CAC CAH single 1.468 0.020 1.468 0.020 -R6A CAC NAD single 1.398 0.020 1.398 0.020 -R6A CAI CAH single 1.458 0.020 1.458 0.020 -R6A CAH CAG double 1.388 0.020 1.388 0.020 -R6A CAM CA0 single 1.410 0.020 1.410 0.020 -R6A CA0 CL5 single 1.507 0.020 1.507 0.020 -R6A HAI CAI single 1.082 0.013 0.975 0.010 -R6A CAG CAF single 1.409 0.020 1.409 0.020 -R6A HAG CAG single 1.082 0.013 0.975 0.010 -R6A CAF CAE double 1.348 0.020 1.348 0.020 -R6A HAF CAF single 1.082 0.013 0.975 0.010 -R6A CAE NAD single 1.386 0.020 1.386 0.020 -R6A HAE CAE single 1.082 0.013 0.975 0.010 -R6A NAD RU single 2.036 0.020 2.036 0.020 -R6A NAA CAN single 1.387 0.020 1.387 0.020 -R6A RU NAA single 2.032 0.020 2.032 0.020 -R6A CAN CAM double 1.347 0.020 1.347 0.020 -R6A HAN CAN single 1.082 0.013 0.975 0.010 -R6A HAM CAM single 1.082 0.013 0.975 0.010 -R6A RU NCL single 2.116 0.020 2.116 0.020 -R6A NCA RU single 2.121 0.020 2.121 0.020 -R6A RU NBL single 2.122 0.020 2.122 0.020 -R6A NBA RU single 2.105 0.020 2.105 0.020 -R6A NCL CCK single 1.446 0.020 1.446 0.020 -R6A NCL CCG single 1.487 0.020 1.487 0.020 -R6A CCK CCJ single 1.542 0.020 1.542 0.020 -R6A HCK CCK single 1.089 0.010 0.989 0.005 -R6A HCK1 CCK single 1.089 0.010 0.989 0.005 -R6A CCJ CCI single 1.531 0.020 1.531 0.020 -R6A HCJ CCJ single 1.089 0.010 0.989 0.005 -R6A HCJ1 CCJ single 1.089 0.010 0.989 0.005 -R6A CCI CCH double 1.543 0.020 1.543 0.020 -R6A HCI CCI single 1.082 0.013 0.975 0.010 -R6A CCH CCG single 1.523 0.020 1.523 0.020 -R6A CCG CCF single 1.494 0.020 1.494 0.020 -R6A HCG CCG single 1.089 0.010 0.989 0.005 -R6A HCH CCH single 1.082 0.013 0.975 0.010 -R6A CCF CCE single 1.523 0.020 1.523 0.020 -R6A CCF NCA single 1.486 0.020 1.486 0.020 -R6A HCF CCF single 1.089 0.010 0.989 0.005 -R6A CCE CCD single 1.544 0.020 1.544 0.020 -R6A HCE CCE single 1.089 0.010 0.989 0.005 -R6A HCE1 CCE single 1.089 0.010 0.989 0.005 -R6A CCD CCC single 1.531 0.020 1.531 0.020 -R6A HCD CCD single 1.089 0.010 0.989 0.005 -R6A HCD1 CCD single 1.089 0.010 0.989 0.005 -R6A CCC CCB single 1.536 0.020 1.536 0.020 -R6A HCC CCC single 1.089 0.010 0.989 0.005 -R6A HCC1 CCC single 1.089 0.010 0.989 0.005 -R6A CCB NCA single 1.459 0.020 1.459 0.020 -R6A HCB CCB single 1.089 0.010 0.989 0.005 -R6A HCB1 CCB single 1.089 0.010 0.989 0.005 -R6A NBL CBK single 1.443 0.020 1.443 0.020 -R6A NBL CBG single 1.481 0.020 1.481 0.020 -R6A CBK CBJ single 1.534 0.020 1.534 0.020 -R6A HBK CBK single 1.089 0.010 0.989 0.005 -R6A HBK1 CBK single 1.089 0.010 0.989 0.005 -R6A CL5 CL0 single 1.530 0.020 1.530 0.020 -R6A HL21 CL0 single 1.089 0.010 0.989 0.005 -R6A HL22 CL0 single 1.089 0.010 0.989 0.005 -R6A CBJ CBI single 1.528 0.020 1.528 0.020 -R6A HBJ CBJ single 1.089 0.010 0.989 0.005 -R6A HBJ1 CBJ single 1.089 0.010 0.989 0.005 -R6A CBI CBH single 1.537 0.020 1.537 0.020 -R6A HBI CBI single 1.089 0.010 0.989 0.005 -R6A HBI1 CBI single 1.089 0.010 0.989 0.005 -R6A HL11 CL5 single 1.089 0.010 0.989 0.005 -R6A HL12 CL5 single 1.089 0.010 0.989 0.005 -R6A CBH CBG single 1.518 0.020 1.518 0.020 -R6A CBG CBF single 1.525 0.020 1.525 0.020 -R6A HBG CBG single 1.089 0.010 0.989 0.005 -R6A HBH CBH single 1.089 0.010 0.989 0.005 -R6A HBH1 CBH single 1.089 0.010 0.989 0.005 -R6A CBF CBE single 1.499 0.020 1.499 0.020 -R6A CBF NBA single 1.473 0.020 1.473 0.020 -R6A HBF CBF single 1.089 0.010 0.989 0.005 -R6A CBE CBD single 1.324 0.020 1.324 0.020 -R6A HBE CBE single 1.089 0.010 0.989 0.005 -R6A CBD CBC single 1.505 0.020 1.505 0.020 -R6A HBD CBD single 1.089 0.010 0.989 0.005 -R6A CBC CBB single 1.532 0.020 1.532 0.020 -R6A HBC CBC single 1.089 0.010 0.989 0.005 -R6A HBC1 CBC single 1.089 0.010 0.989 0.005 -R6A CBB NBA single 1.419 0.020 1.419 0.020 -R6A HBB CBB single 1.089 0.010 0.989 0.005 -R6A HBB1 CBB single 1.089 0.010 0.989 0.005 -R6A HBE0 CBE single 1.089 0.010 0.989 0.005 -R6A HBD0 CBD single 1.089 0.010 0.989 0.005 +R6A NAD RU SINGLE n 2.07 0.06 2.07 0.06 +R6A NAA RU SINGLE n 2.07 0.06 2.07 0.06 +R6A RU NCL SINGLE n 2.07 0.06 2.07 0.06 +R6A RU NCA SINGLE n 2.07 0.06 2.07 0.06 +R6A RU NBL SINGLE n 2.07 0.06 2.07 0.06 +R6A RU NBA SINGLE n 2.07 0.06 2.07 0.06 +R6A CM2 NNG SINGLE n 1.448 0.0137 1.448 0.0137 +R6A NNG CM1 SINGLE n 1.448 0.0137 1.448 0.0137 +R6A NNG CNE SINGLE n 1.373 0.0114 1.373 0.0114 +R6A CNE CNF DOUBLE y 1.405 0.0100 1.405 0.0100 +R6A CNE CND SINGLE y 1.405 0.0126 1.405 0.0126 +R6A CNF CNA SINGLE y 1.389 0.0100 1.389 0.0100 +R6A CNA CNB DOUBLE y 1.385 0.0121 1.385 0.0121 +R6A CNA OL5 SINGLE n 1.372 0.0112 1.372 0.0112 +R6A CNB CNC SINGLE y 1.379 0.0110 1.379 0.0110 +R6A CNC CND DOUBLE y 1.384 0.0100 1.384 0.0100 +R6A OL5 CL4 SINGLE n 1.439 0.0123 1.439 0.0123 +R6A CL4 CL3 SINGLE n 1.504 0.0190 1.504 0.0190 +R6A CL3 CL2 SINGLE n 1.526 0.0107 1.526 0.0107 +R6A CL2 CL1 SINGLE n 1.523 0.0122 1.523 0.0122 +R6A CL1 CL0 SINGLE n 1.525 0.0100 1.525 0.0100 +R6A CAK CAJ SINGLE y 1.432 0.0169 1.432 0.0169 +R6A CAK CAB SINGLE y 1.398 0.0113 1.398 0.0113 +R6A CAK CA0 DOUBLE n 1.429 0.0200 1.429 0.0200 +R6A CAJ CAI DOUBLE y 1.344 0.0164 1.344 0.0164 +R6A CAB CAC DOUBLE y 1.407 0.0200 1.407 0.0200 +R6A CAB NAA SINGLE n 1.368 0.0200 1.368 0.0200 +R6A CAC CAH SINGLE y 1.404 0.0146 1.404 0.0146 +R6A CAC NAD SINGLE n 1.368 0.0200 1.368 0.0200 +R6A CAH CAI SINGLE y 1.431 0.0129 1.431 0.0129 +R6A CAH CAG DOUBLE n 1.403 0.0133 1.403 0.0133 +R6A CA0 CAM SINGLE n 1.388 0.0156 1.388 0.0156 +R6A CA0 CL5 SINGLE n 1.505 0.0170 1.505 0.0170 +R6A CAG CAF SINGLE n 1.360 0.0140 1.360 0.0140 +R6A CAF CAE DOUBLE n 1.400 0.0114 1.400 0.0114 +R6A CAE NAD SINGLE n 1.320 0.0152 1.320 0.0152 +R6A NAA CAN SINGLE n 1.320 0.0152 1.320 0.0152 +R6A CAN CAM DOUBLE n 1.400 0.0114 1.400 0.0114 +R6A NCL CCK SINGLE n 1.447 0.0200 1.447 0.0200 +R6A NCL CCG SINGLE n 1.467 0.0200 1.467 0.0200 +R6A CCK CCJ SINGLE n 1.507 0.0128 1.507 0.0128 +R6A CCJ CCI SINGLE n 1.457 0.0200 1.457 0.0200 +R6A CCI CCH DOUBLE n 1.321 0.0100 1.321 0.0100 +R6A CCG CCH SINGLE n 1.495 0.0100 1.495 0.0100 +R6A CCG CCF SINGLE n 1.532 0.0131 1.532 0.0131 +R6A CCF CCE SINGLE n 1.513 0.0111 1.513 0.0111 +R6A CCF NCA SINGLE n 1.467 0.0200 1.467 0.0200 +R6A CCE CCD SINGLE n 1.524 0.0198 1.524 0.0198 +R6A CCD CCC SINGLE n 1.518 0.0119 1.518 0.0119 +R6A CCC CCB SINGLE n 1.501 0.0100 1.501 0.0100 +R6A CCB NCA SINGLE n 1.463 0.0200 1.463 0.0200 +R6A NBL CBK SINGLE n 1.463 0.0200 1.463 0.0200 +R6A NBL CBG SINGLE n 1.467 0.0200 1.467 0.0200 +R6A CBK CBJ SINGLE n 1.501 0.0100 1.501 0.0100 +R6A CL0 CL5 SINGLE n 1.522 0.0200 1.522 0.0200 +R6A CBJ CBI SINGLE n 1.518 0.0119 1.518 0.0119 +R6A CBI CBH SINGLE n 1.524 0.0198 1.524 0.0198 +R6A CBG CBH SINGLE n 1.513 0.0111 1.513 0.0111 +R6A CBG CBF SINGLE n 1.536 0.0170 1.536 0.0170 +R6A CBF CBE SINGLE n 1.513 0.0111 1.513 0.0111 +R6A CBF NBA SINGLE n 1.467 0.0200 1.467 0.0200 +R6A CBE CBD SINGLE n 1.524 0.0198 1.524 0.0198 +R6A CBD CBC SINGLE n 1.518 0.0119 1.518 0.0119 +R6A CBC CBB SINGLE n 1.501 0.0100 1.501 0.0100 +R6A CBB NBA SINGLE n 1.463 0.0200 1.463 0.0200 +R6A CM2 HM23 SINGLE n 1.092 0.0100 0.973 0.0189 +R6A CM2 HM22 SINGLE n 1.092 0.0100 0.973 0.0189 +R6A CM2 HM21 SINGLE n 1.092 0.0100 0.973 0.0189 +R6A CM1 HM13 SINGLE n 1.092 0.0100 0.973 0.0189 +R6A CM1 HM12 SINGLE n 1.092 0.0100 0.973 0.0189 +R6A CM1 HM11 SINGLE n 1.092 0.0100 0.973 0.0189 +R6A CNF HNF SINGLE n 1.085 0.0150 0.941 0.0160 +R6A CNB HNB SINGLE n 1.085 0.0150 0.945 0.0200 +R6A CNC HNC SINGLE n 1.085 0.0150 0.941 0.0137 +R6A CND HND SINGLE n 1.085 0.0150 0.942 0.0189 +R6A CL4 HL61 SINGLE n 1.092 0.0100 0.983 0.0200 +R6A CL4 HL62 SINGLE n 1.092 0.0100 0.983 0.0200 +R6A CL3 HL51 SINGLE n 1.092 0.0100 0.982 0.0161 +R6A CL3 HL52 SINGLE n 1.092 0.0100 0.982 0.0161 +R6A CL2 HL41 SINGLE n 1.092 0.0100 0.982 0.0163 +R6A CL2 HL42 SINGLE n 1.092 0.0100 0.982 0.0163 +R6A CL1 HL31 SINGLE n 1.092 0.0100 0.982 0.0163 +R6A CL1 HL32 SINGLE n 1.092 0.0100 0.982 0.0163 +R6A CAJ HAJ SINGLE n 1.085 0.0150 0.938 0.0161 +R6A CAI HAI SINGLE n 1.085 0.0150 0.938 0.0161 +R6A CAG HAG SINGLE n 1.085 0.0150 0.939 0.0163 +R6A CAF HAF SINGLE n 1.085 0.0150 0.938 0.0165 +R6A CAE HAE SINGLE n 1.085 0.0150 0.941 0.0103 +R6A CAN HAN SINGLE n 1.085 0.0150 0.941 0.0103 +R6A CAM HAM SINGLE n 1.085 0.0150 0.942 0.0100 +R6A CCK HCK SINGLE n 1.092 0.0100 0.977 0.0200 +R6A CCK HCK1 SINGLE n 1.092 0.0100 0.977 0.0200 +R6A CCJ HCJ SINGLE n 1.092 0.0100 0.977 0.0200 +R6A CCJ HCJ1 SINGLE n 1.092 0.0100 0.977 0.0200 +R6A CCI HCI SINGLE n 1.085 0.0150 0.947 0.0200 +R6A CCG HCG SINGLE n 1.092 0.0100 0.988 0.0200 +R6A CCH HCH SINGLE n 1.085 0.0150 0.948 0.0129 +R6A CCF HCF SINGLE n 1.092 0.0100 0.987 0.0177 +R6A CCE HCE SINGLE n 1.092 0.0100 0.984 0.0100 +R6A CCE HCE1 SINGLE n 1.092 0.0100 0.984 0.0100 +R6A CCD HCD SINGLE n 1.092 0.0100 0.982 0.0118 +R6A CCD HCD1 SINGLE n 1.092 0.0100 0.982 0.0118 +R6A CCC HCC SINGLE n 1.092 0.0100 0.955 0.0164 +R6A CCC HCC1 SINGLE n 1.092 0.0100 0.955 0.0164 +R6A CCB HCB SINGLE n 1.092 0.0100 0.957 0.0111 +R6A CCB HCB1 SINGLE n 1.092 0.0100 0.957 0.0111 +R6A CBK HBK SINGLE n 1.092 0.0100 0.957 0.0111 +R6A CBK HBK1 SINGLE n 1.092 0.0100 0.957 0.0111 +R6A CL0 HL21 SINGLE n 1.092 0.0100 0.982 0.0161 +R6A CL0 HL22 SINGLE n 1.092 0.0100 0.982 0.0161 +R6A CBJ HBJ SINGLE n 1.092 0.0100 0.955 0.0164 +R6A CBJ HBJ1 SINGLE n 1.092 0.0100 0.955 0.0164 +R6A CBI HBI SINGLE n 1.092 0.0100 0.982 0.0118 +R6A CBI HBI1 SINGLE n 1.092 0.0100 0.982 0.0118 +R6A CL5 HL11 SINGLE n 1.092 0.0100 0.984 0.0103 +R6A CL5 HL12 SINGLE n 1.092 0.0100 0.984 0.0103 +R6A CBG HBG SINGLE n 1.092 0.0100 0.987 0.0177 +R6A CBH HBH SINGLE n 1.092 0.0100 0.984 0.0100 +R6A CBH HBH1 SINGLE n 1.092 0.0100 0.984 0.0100 +R6A CBF HBF SINGLE n 1.092 0.0100 0.987 0.0177 +R6A CBE HBE SINGLE n 1.092 0.0100 0.984 0.0100 +R6A CBE HBE1 SINGLE n 1.092 0.0100 0.984 0.0100 +R6A CBD HBD SINGLE n 1.092 0.0100 0.982 0.0118 +R6A CBD HBD1 SINGLE n 1.092 0.0100 0.982 0.0118 +R6A CBC HBC SINGLE n 1.092 0.0100 0.955 0.0164 +R6A CBC HBC1 SINGLE n 1.092 0.0100 0.955 0.0164 +R6A CBB HBB SINGLE n 1.092 0.0100 0.957 0.0111 +R6A CBB HBB1 SINGLE n 1.092 0.0100 0.957 0.0111 loop_ _chem_comp_angle.comp_id @@ -419,259 +543,259 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -R6A HM13 CM1 HM12 109.440 3.000 -R6A HM13 CM1 HM11 109.469 3.000 -R6A HM12 CM1 HM11 109.463 3.000 -R6A HM13 CM1 NNG 109.470 3.000 -R6A HM12 CM1 NNG 109.517 3.000 -R6A HM11 CM1 NNG 109.468 3.000 -R6A CM1 NNG CM2 120.023 3.000 -R6A CM1 NNG CNE 119.987 3.000 -R6A CM2 NNG CNE 119.990 3.000 -R6A NNG CM2 HM21 109.447 3.000 -R6A NNG CM2 HM22 109.459 3.000 -R6A NNG CM2 HM23 109.456 3.000 -R6A HM21 CM2 HM22 109.520 3.000 -R6A HM21 CM2 HM23 109.442 3.000 -R6A HM22 CM2 HM23 109.503 3.000 -R6A NNG CNE CND 120.035 3.000 -R6A NNG CNE CNF 120.039 3.000 -R6A CND CNE CNF 119.925 3.000 -R6A CNE CND HND 119.979 3.000 -R6A CNE CND CNC 120.049 3.000 -R6A HND CND CNC 119.972 3.000 -R6A CND CNC HNC 119.974 3.000 -R6A CND CNC CNB 120.096 3.000 -R6A HNC CNC CNB 119.929 3.000 -R6A CNC CNB HNB 119.887 3.000 -R6A CNC CNB CNA 120.089 3.000 -R6A HNB CNB CNA 120.024 3.000 -R6A CNB CNA CNF 119.973 3.000 -R6A CNB CNA OL5 120.000 3.000 -R6A CNF CNA OL5 120.027 3.000 -R6A CNA CNF HNF 120.069 3.000 -R6A CNA CNF CNE 119.864 3.000 -R6A HNF CNF CNE 120.063 3.000 -R6A CNA OL5 CL4 106.771 3.000 -R6A OL5 CL4 HL61 109.495 3.000 -R6A OL5 CL4 HL62 109.510 3.000 -R6A OL5 CL4 CL3 109.462 3.000 -R6A HL61 CL4 HL62 109.454 3.000 -R6A HL61 CL4 CL3 109.474 3.000 -R6A HL62 CL4 CL3 109.432 3.000 -R6A CL4 CL3 HL51 109.474 3.000 -R6A CL4 CL3 HL52 109.444 3.000 -R6A CL4 CL3 CL2 109.484 3.000 -R6A HL51 CL3 HL52 109.444 3.000 -R6A HL51 CL3 CL2 109.495 3.000 -R6A HL52 CL3 CL2 109.487 3.000 -R6A CL3 CL2 HL41 109.495 3.000 -R6A CL3 CL2 HL42 109.420 3.000 -R6A CL3 CL2 CL1 109.457 3.000 -R6A HL41 CL2 HL42 109.512 3.000 -R6A HL41 CL2 CL1 109.486 3.000 -R6A HL42 CL2 CL1 109.457 3.000 -R6A CL2 CL1 HL31 109.486 3.000 -R6A CL2 CL1 HL32 109.499 3.000 -R6A CL2 CL1 CL0 109.480 3.000 -R6A HL31 CL1 HL32 109.451 3.000 -R6A HL31 CL1 CL0 109.460 3.000 -R6A HL32 CL1 CL0 109.450 3.000 -R6A CL1 CL0 HL21 109.460 3.000 -R6A CL1 CL0 HL22 109.501 3.000 -R6A CL1 CL0 CL5 109.480 3.000 -R6A HL21 CL0 HL22 109.454 3.000 -R6A HL21 CL0 CL5 109.441 3.000 -R6A HL22 CL0 CL5 109.492 3.000 -R6A CL0 CL5 HL11 109.481 3.000 -R6A CL0 CL5 HL12 109.533 3.000 -R6A CL0 CL5 CA0 109.463 3.000 -R6A HL11 CL5 HL12 109.470 3.000 -R6A HL11 CL5 CA0 109.399 3.000 -R6A HL12 CL5 CA0 109.481 3.000 -R6A CL5 CA0 CAK 121.148 3.000 -R6A CL5 CA0 CAM 119.485 3.000 -R6A CAK CA0 CAM 119.366 3.000 -R6A CA0 CAK CAJ 122.359 3.000 -R6A CA0 CAK CAB 118.181 3.000 -R6A CAJ CAK CAB 119.460 3.000 -R6A CA0 CAM HAM 119.223 3.000 -R6A CA0 CAM CAN 121.768 3.000 -R6A HAM CAM CAN 119.009 3.000 -R6A CAM CAN HAN 117.616 3.000 -R6A CAM CAN NAA 121.933 3.000 -R6A HAN CAN NAA 120.444 3.000 -R6A CAN NAA CAB 118.706 3.000 -R6A CAN NAA RU 133.175 3.000 -R6A CAB NAA RU 108.119 3.000 -R6A NAA CAB CAK 119.894 3.000 -R6A NAA CAB CAC 119.733 3.000 -R6A CAK CAB CAC 120.373 3.000 -R6A NAA RU NBA 93.535 3.000 -R6A NAA RU NCA 94.547 3.000 -R6A NAA RU NAD 83.832 3.000 -R6A NAA RU NCL 95.465 3.000 -R6A NAA RU NBL 174.559 3.000 -R6A NBA RU NCA 171.509 3.000 -R6A NBA RU NAD 90.331 3.000 -R6A NCA RU NAD 93.119 3.000 -R6A NCL RU NBL 87.347 3.000 -R6A NBA RU NCL 100.690 3.000 -R6A NCA RU NCL 75.952 3.000 -R6A NAD RU NCL 168.979 3.000 -R6A NBA RU NBL 81.349 3.000 -R6A NCA RU NBL 90.652 3.000 -R6A NAD RU NBL 94.296 3.000 -R6A RU NBA CBB 115.031 3.000 -R6A RU NBA CBF 107.764 3.000 -R6A CBB NBA CBF 113.725 3.000 -R6A NBA CBB HBB 108.664 3.000 -R6A NBA CBB HBB1 113.735 3.000 -R6A NBA CBB CBC 112.781 3.000 -R6A HBB CBB HBB1 105.600 3.000 -R6A HBB CBB CBC 106.305 3.000 -R6A HBB1 CBB CBC 109.241 3.000 -R6A CBB CBC HBC 108.771 3.000 -R6A CBB CBC HBC1 108.882 3.000 -R6A CBB CBC CBD 112.703 3.000 -R6A HBC CBC HBC1 108.924 3.000 -R6A HBC CBC CBD 108.737 3.000 -R6A HBC1 CBC CBD 108.761 3.000 -R6A CBC CBD HBD 119.969 3.000 -R6A CBC CBD HBD0 109.470 3.000 -R6A CBC CBD CBE 119.189 3.000 -R6A HBD CBD HBD0 107.900 3.000 -R6A HBD CBD CBE 120.841 3.000 -R6A HBD0 CBD CBE 109.470 3.000 -R6A CBD CBE HBE0 109.470 3.000 -R6A CBD CBE HBE 123.160 3.000 -R6A CBD CBE CBF 114.043 3.000 -R6A HBE0 CBE HBE 107.900 3.000 -R6A HBE0 CBE CBF 109.470 3.000 -R6A HBE CBE CBF 122.797 3.000 -R6A NBA CBF HBF 110.381 3.000 -R6A NBA CBF CBG 106.110 3.000 -R6A NBA CBF CBE 107.225 3.000 -R6A HBF CBF CBG 108.207 3.000 -R6A HBF CBF CBE 109.779 3.000 -R6A CBG CBF CBE 115.055 3.000 -R6A CBF CBG HBG 108.186 3.000 -R6A CBF CBG CBH 114.370 3.000 -R6A CBF CBG NBL 103.574 3.000 -R6A HBG CBG CBH 109.934 3.000 -R6A HBG CBG NBL 111.254 3.000 -R6A CBH CBG NBL 109.394 3.000 -R6A CBG CBH HBH 109.988 3.000 -R6A CBG CBH HBH1 110.008 3.000 -R6A CBG CBH CBI 107.640 3.000 -R6A HBH CBH HBH1 109.994 3.000 -R6A HBH CBH CBI 109.535 3.000 -R6A HBH1 CBH CBI 109.639 3.000 -R6A CBH CBI HBI 109.141 3.000 -R6A CBH CBI HBI1 109.464 3.000 -R6A CBH CBI CBJ 109.779 3.000 -R6A HBI CBI HBI1 109.330 3.000 -R6A HBI CBI CBJ 109.402 3.000 -R6A HBI1 CBI CBJ 109.710 3.000 -R6A CBI CBJ HBJ 109.212 3.000 -R6A CBI CBJ HBJ1 109.360 3.000 -R6A CBI CBJ CBK 110.820 3.000 -R6A HBJ CBJ HBJ1 108.973 3.000 -R6A HBJ CBJ CBK 109.119 3.000 -R6A HBJ1 CBJ CBK 109.328 3.000 -R6A CBJ CBK HBK1 107.576 3.000 -R6A CBJ CBK HBK 109.943 3.000 -R6A CBJ CBK NBL 110.006 3.000 -R6A HBK1 CBK HBK 107.185 3.000 -R6A HBK1 CBK NBL 108.986 3.000 -R6A HBK CBK NBL 112.962 3.000 -R6A CBG NBL RU 105.010 3.000 -R6A CBG NBL CBK 110.550 3.000 -R6A RU NBL CBK 110.253 3.000 -R6A RU NCA CCB 109.989 3.000 -R6A RU NCA CCF 104.863 3.000 -R6A CCB NCA CCF 104.216 3.000 -R6A NCA CCB HCB 110.056 3.000 -R6A NCA CCB HCB1 109.767 3.000 -R6A NCA CCB CCC 108.154 3.000 -R6A HCB CCB HCB1 109.911 3.000 -R6A HCB CCB CCC 109.555 3.000 -R6A HCB1 CCB CCC 109.370 3.000 -R6A CCB CCC HCC 109.163 3.000 -R6A CCB CCC HCC1 109.190 3.000 -R6A CCB CCC CCD 111.456 3.000 -R6A HCC CCC HCC1 108.871 3.000 -R6A HCC CCC CCD 109.083 3.000 -R6A HCC1 CCC CCD 109.038 3.000 -R6A CCC CCD HCD 109.524 3.000 -R6A CCC CCD HCD1 109.362 3.000 -R6A CCC CCD CCE 109.419 3.000 -R6A HCD CCD HCD1 109.729 3.000 -R6A HCD CCD CCE 109.454 3.000 -R6A HCD1 CCD CCE 109.339 3.000 -R6A CCD CCE HCE1 110.151 3.000 -R6A CCD CCE HCE 110.031 3.000 -R6A CCD CCE CCF 105.352 3.000 -R6A HCE1 CCE HCE 111.570 3.000 -R6A HCE1 CCE CCF 109.700 3.000 -R6A HCE CCE CCF 109.852 3.000 -R6A NCA CCF HCF 106.808 3.000 -R6A NCA CCF CCG 112.474 3.000 -R6A NCA CCF CCE 107.268 3.000 -R6A HCF CCF CCG 105.539 3.000 -R6A HCF CCF CCE 105.963 3.000 -R6A CCG CCF CCE 118.054 3.000 -R6A CCF CCG HCG 105.941 3.000 -R6A CCF CCG CCH 117.339 3.000 -R6A CCF CCG NCL 111.506 3.000 -R6A HCG CCG CCH 105.688 3.000 -R6A HCG CCG NCL 107.681 3.000 -R6A CCH CCG NCL 108.127 3.000 -R6A CCG CCH HCH 109.743 3.000 -R6A CCG CCH CCI 105.659 3.000 -R6A HCH CCH CCI 110.080 3.000 -R6A CCH CCI HCI 109.530 3.000 -R6A CCH CCI CCJ 108.953 3.000 -R6A HCI CCI CCJ 109.610 3.000 -R6A CCI CCJ HCJ 109.189 3.000 -R6A CCI CCJ HCJ1 109.460 3.000 -R6A CCI CCJ CCK 110.748 3.000 -R6A HCJ CCJ HCJ1 109.540 3.000 -R6A HCJ CCJ CCK 108.826 3.000 -R6A HCJ1 CCJ CCK 109.059 3.000 -R6A CCJ CCK HCK1 108.507 3.000 -R6A CCJ CCK HCK 107.525 3.000 -R6A CCJ CCK NCL 108.630 3.000 -R6A HCK1 CCK HCK 110.324 3.000 -R6A HCK1 CCK NCL 110.668 3.000 -R6A HCK CCK NCL 111.082 3.000 -R6A CCG NCL RU 105.352 3.000 -R6A CCG NCL CCK 106.444 3.000 -R6A RU NCL CCK 112.591 3.000 -R6A RU NAD CAC 107.875 3.000 -R6A RU NAD CAE 133.097 3.000 -R6A CAC NAD CAE 119.027 3.000 -R6A NAD CAC CAB 120.003 3.000 -R6A NAD CAC CAH 119.470 3.000 -R6A CAB CAC CAH 120.521 3.000 -R6A NAD CAE HAE 120.563 3.000 -R6A NAD CAE CAF 121.912 3.000 -R6A HAE CAE CAF 117.497 3.000 -R6A CAE CAF HAF 118.983 3.000 -R6A CAE CAF CAG 121.598 3.000 -R6A HAF CAF CAG 119.419 3.000 -R6A CAF CAG HAG 120.327 3.000 -R6A CAF CAG CAH 119.293 3.000 -R6A HAG CAG CAH 120.381 3.000 -R6A CAG CAH CAI 121.868 3.000 -R6A CAG CAH CAC 118.529 3.000 -R6A CAI CAH CAC 119.602 3.000 -R6A CAH CAI HAI 120.077 3.000 -R6A CAH CAI CAJ 119.861 3.000 -R6A HAI CAI CAJ 120.062 3.000 -R6A CAI CAJ HAJ 118.897 3.000 -R6A CAI CAJ CAK 120.101 3.000 -R6A HAJ CAJ CAK 121.001 3.000 +R6A RU NAD CAC 120.8630 5.0 +R6A RU NAD CAE 120.8630 5.0 +R6A RU NAA CAB 120.7070 5.0 +R6A RU NAA CAN 120.7070 5.0 +R6A RU NCL CCK 109.47 5.0 +R6A RU NCL CCG 109.47 5.0 +R6A RU NCA CCF 109.47 5.0 +R6A RU NCA CCB 109.47 5.0 +R6A RU NBL CBK 109.47 5.0 +R6A RU NBL CBG 109.47 5.0 +R6A RU NBA CBF 109.47 5.0 +R6A RU NBA CBB 109.47 5.0 +R6A NNG CM2 HM23 109.603 1.50 +R6A NNG CM2 HM22 109.603 1.50 +R6A NNG CM2 HM21 109.603 1.50 +R6A HM23 CM2 HM22 109.349 2.63 +R6A HM23 CM2 HM21 109.349 2.63 +R6A HM22 CM2 HM21 109.349 2.63 +R6A CM2 NNG CM1 117.772 3.00 +R6A CM2 NNG CNE 121.114 1.50 +R6A CM1 NNG CNE 121.114 1.50 +R6A NNG CM1 HM13 109.603 1.50 +R6A NNG CM1 HM12 109.603 1.50 +R6A NNG CM1 HM11 109.603 1.50 +R6A HM13 CM1 HM12 109.349 2.63 +R6A HM13 CM1 HM11 109.349 2.63 +R6A HM12 CM1 HM11 109.349 2.63 +R6A NNG CNE CNF 120.863 1.50 +R6A NNG CNE CND 121.345 1.50 +R6A CNF CNE CND 117.792 1.50 +R6A CNE CNF CNA 120.025 1.50 +R6A CNE CNF HNF 119.499 1.50 +R6A CNA CNF HNF 120.476 1.50 +R6A CNF CNA CNB 120.701 1.50 +R6A CNF CNA OL5 118.898 3.00 +R6A CNB CNA OL5 120.402 3.00 +R6A CNA CNB CNC 119.561 1.50 +R6A CNA CNB HNB 120.159 1.50 +R6A CNC CNB HNB 120.280 1.50 +R6A CNB CNC CND 121.431 1.50 +R6A CNB CNC HNC 119.241 1.50 +R6A CND CNC HNC 119.328 1.50 +R6A CNE CND CNC 120.490 1.50 +R6A CNE CND HND 119.529 1.50 +R6A CNC CND HND 119.981 1.50 +R6A CNA OL5 CL4 118.039 1.50 +R6A OL5 CL4 CL3 108.096 3.00 +R6A OL5 CL4 HL61 109.949 1.50 +R6A OL5 CL4 HL62 109.949 1.50 +R6A CL3 CL4 HL61 110.112 1.50 +R6A CL3 CL4 HL62 110.112 1.50 +R6A HL61 CL4 HL62 108.429 1.50 +R6A CL4 CL3 CL2 113.160 3.00 +R6A CL4 CL3 HL51 108.920 1.50 +R6A CL4 CL3 HL52 108.920 1.50 +R6A CL2 CL3 HL51 108.918 1.50 +R6A CL2 CL3 HL52 108.918 1.50 +R6A HL51 CL3 HL52 107.780 1.50 +R6A CL3 CL2 CL1 113.373 3.00 +R6A CL3 CL2 HL41 108.850 1.50 +R6A CL3 CL2 HL42 108.850 1.50 +R6A CL1 CL2 HL41 108.648 1.50 +R6A CL1 CL2 HL42 108.648 1.50 +R6A HL41 CL2 HL42 107.566 1.82 +R6A CL2 CL1 CL0 115.267 3.00 +R6A CL2 CL1 HL31 108.648 1.50 +R6A CL2 CL1 HL32 108.648 1.50 +R6A CL0 CL1 HL31 108.457 1.50 +R6A CL0 CL1 HL32 108.457 1.50 +R6A HL31 CL1 HL32 107.566 1.82 +R6A CAJ CAK CAB 118.845 1.90 +R6A CAJ CAK CA0 121.569 1.59 +R6A CAB CAK CA0 119.586 1.84 +R6A CAK CAJ CAI 121.597 1.50 +R6A CAK CAJ HAJ 118.931 1.50 +R6A CAI CAJ HAJ 119.472 1.50 +R6A CAK CAB CAC 119.919 1.50 +R6A CAK CAB NAA 121.249 1.50 +R6A CAC CAB NAA 118.831 1.50 +R6A CAB CAC CAH 119.919 1.50 +R6A CAB CAC NAD 119.143 1.50 +R6A CAH CAC NAD 120.938 1.50 +R6A CAC CAH CAI 118.845 1.90 +R6A CAC CAH CAG 119.392 3.00 +R6A CAI CAH CAG 121.762 1.50 +R6A CAK CA0 CAM 118.724 1.50 +R6A CAK CA0 CL5 119.375 1.71 +R6A CAM CA0 CL5 121.901 3.00 +R6A CAJ CAI CAH 120.873 1.50 +R6A CAJ CAI HAI 119.676 1.50 +R6A CAH CAI HAI 119.451 1.50 +R6A CAH CAG CAF 119.673 1.50 +R6A CAH CAG HAG 120.113 1.50 +R6A CAF CAG HAG 120.214 1.50 +R6A CAG CAF CAE 120.231 3.00 +R6A CAG CAF HAF 119.970 1.50 +R6A CAE CAF HAF 119.799 1.50 +R6A CAF CAE NAD 121.492 3.00 +R6A CAF CAE HAE 119.078 1.50 +R6A NAD CAE HAE 119.430 1.50 +R6A CAC NAD CAE 118.274 1.84 +R6A CAB NAA CAN 118.586 1.84 +R6A NAA CAN CAM 121.804 3.00 +R6A NAA CAN HAN 119.274 1.50 +R6A CAM CAN HAN 118.922 1.50 +R6A CA0 CAM CAN 120.051 2.73 +R6A CA0 CAM HAM 119.613 1.50 +R6A CAN CAM HAM 120.336 1.50 +R6A CCK NCL CCG 111.133 2.52 +R6A NCL CCK CCJ 109.396 1.50 +R6A NCL CCK HCK 108.644 3.00 +R6A NCL CCK HCK1 108.644 3.00 +R6A CCJ CCK HCK 109.822 1.50 +R6A CCJ CCK HCK1 109.822 1.50 +R6A HCK CCK HCK1 108.110 1.50 +R6A CCK CCJ CCI 110.905 3.00 +R6A CCK CCJ HCJ 109.796 1.50 +R6A CCK CCJ HCJ1 109.796 1.50 +R6A CCI CCJ HCJ 109.138 2.11 +R6A CCI CCJ HCJ1 109.138 2.11 +R6A HCJ CCJ HCJ1 107.785 1.50 +R6A CCJ CCI CCH 122.775 3.00 +R6A CCJ CCI HCI 118.914 1.50 +R6A CCH CCI HCI 118.311 3.00 +R6A NCL CCG CCH 113.561 3.00 +R6A NCL CCG CCF 109.378 3.00 +R6A NCL CCG HCG 108.335 2.43 +R6A CCH CCG CCF 111.831 3.00 +R6A CCH CCG HCG 108.545 2.95 +R6A CCF CCG HCG 108.654 1.87 +R6A CCI CCH CCG 122.933 2.58 +R6A CCI CCH HCH 118.761 3.00 +R6A CCG CCH HCH 118.306 2.82 +R6A CCG CCF CCE 112.583 3.00 +R6A CCG CCF NCA 109.378 3.00 +R6A CCG CCF HCF 109.196 1.50 +R6A CCE CCF NCA 111.943 3.00 +R6A CCE CCF HCF 108.939 1.69 +R6A NCA CCF HCF 108.335 2.43 +R6A CCF CCE CCD 111.291 3.00 +R6A CCF CCE HCE 109.153 1.50 +R6A CCF CCE HCE1 109.153 1.50 +R6A CCD CCE HCE 109.626 1.50 +R6A CCD CCE HCE1 109.626 1.50 +R6A HCE CCE HCE1 108.240 1.50 +R6A CCE CCD CCC 111.225 1.74 +R6A CCE CCD HCD 109.323 1.50 +R6A CCE CCD HCD1 109.323 1.50 +R6A CCC CCD HCD 109.593 1.50 +R6A CCC CCD HCD1 109.593 1.50 +R6A HCD CCD HCD1 108.037 1.50 +R6A CCD CCC CCB 110.773 2.04 +R6A CCD CCC HCC 109.441 1.50 +R6A CCD CCC HCC1 109.441 1.50 +R6A CCB CCC HCC 108.527 1.50 +R6A CCB CCC HCC1 108.527 1.50 +R6A HCC CCC HCC1 107.996 1.76 +R6A CCC CCB NCA 111.177 1.81 +R6A CCC CCB HCB 109.642 1.50 +R6A CCC CCB HCB1 109.642 1.50 +R6A NCA CCB HCB 108.644 3.00 +R6A NCA CCB HCB1 108.644 3.00 +R6A HCB CCB HCB1 108.110 1.50 +R6A CCF NCA CCB 111.133 2.52 +R6A CBK NBL CBG 111.133 2.52 +R6A NBL CBK CBJ 111.177 1.81 +R6A NBL CBK HBK 108.644 3.00 +R6A NBL CBK HBK1 108.644 3.00 +R6A CBJ CBK HBK 109.642 1.50 +R6A CBJ CBK HBK1 109.642 1.50 +R6A HBK CBK HBK1 108.110 1.50 +R6A CL1 CL0 CL5 114.825 3.00 +R6A CL1 CL0 HL21 108.552 1.50 +R6A CL1 CL0 HL22 108.552 1.50 +R6A CL5 CL0 HL21 108.800 1.50 +R6A CL5 CL0 HL22 108.800 1.50 +R6A HL21 CL0 HL22 107.600 1.65 +R6A CBK CBJ CBI 110.773 2.04 +R6A CBK CBJ HBJ 108.527 1.50 +R6A CBK CBJ HBJ1 108.527 1.50 +R6A CBI CBJ HBJ 109.441 1.50 +R6A CBI CBJ HBJ1 109.441 1.50 +R6A HBJ CBJ HBJ1 107.996 1.76 +R6A CBJ CBI CBH 111.225 1.74 +R6A CBJ CBI HBI 109.593 1.50 +R6A CBJ CBI HBI1 109.593 1.50 +R6A CBH CBI HBI 109.323 1.50 +R6A CBH CBI HBI1 109.323 1.50 +R6A HBI CBI HBI1 108.037 1.50 +R6A CA0 CL5 CL0 113.907 3.00 +R6A CA0 CL5 HL11 108.837 1.50 +R6A CA0 CL5 HL12 108.837 1.50 +R6A CL0 CL5 HL11 108.780 1.50 +R6A CL0 CL5 HL12 108.780 1.50 +R6A HL11 CL5 HL12 107.681 2.99 +R6A NBL CBG CBH 111.943 3.00 +R6A NBL CBG CBF 109.378 3.00 +R6A NBL CBG HBG 108.335 2.43 +R6A CBH CBG CBF 112.583 3.00 +R6A CBH CBG HBG 108.939 1.69 +R6A CBF CBG HBG 109.106 1.60 +R6A CBI CBH CBG 111.291 3.00 +R6A CBI CBH HBH 109.626 1.50 +R6A CBI CBH HBH1 109.626 1.50 +R6A CBG CBH HBH 109.153 1.50 +R6A CBG CBH HBH1 109.153 1.50 +R6A HBH CBH HBH1 108.240 1.50 +R6A CBG CBF CBE 112.583 3.00 +R6A CBG CBF NBA 109.378 3.00 +R6A CBG CBF HBF 109.106 1.60 +R6A CBE CBF NBA 111.943 3.00 +R6A CBE CBF HBF 108.939 1.69 +R6A NBA CBF HBF 108.335 2.43 +R6A CBF CBE CBD 111.291 3.00 +R6A CBF CBE HBE 109.153 1.50 +R6A CBF CBE HBE1 109.153 1.50 +R6A CBD CBE HBE 109.626 1.50 +R6A CBD CBE HBE1 109.626 1.50 +R6A HBE CBE HBE1 108.240 1.50 +R6A CBE CBD CBC 111.225 1.74 +R6A CBE CBD HBD 109.323 1.50 +R6A CBE CBD HBD1 109.323 1.50 +R6A CBC CBD HBD 109.593 1.50 +R6A CBC CBD HBD1 109.593 1.50 +R6A HBD CBD HBD1 108.037 1.50 +R6A CBD CBC CBB 110.773 2.04 +R6A CBD CBC HBC 109.441 1.50 +R6A CBD CBC HBC1 109.441 1.50 +R6A CBB CBC HBC 108.527 1.50 +R6A CBB CBC HBC1 108.527 1.50 +R6A HBC CBC HBC1 107.996 1.76 +R6A CBC CBB NBA 111.177 1.81 +R6A CBC CBB HBB 109.642 1.50 +R6A CBC CBB HBB1 109.642 1.50 +R6A NBA CBB HBB 108.644 3.00 +R6A NBA CBB HBB1 108.644 3.00 +R6A HBB CBB HBB1 108.110 1.50 +R6A CBF NBA CBB 111.133 2.52 +R6A NAD RU NAA 90.0 2.69 +R6A NAD RU NCL 90.0 2.69 +R6A NAD RU NCA 90.0 2.69 +R6A NAD RU NBL 180.0 3.12 +R6A NAD RU NBA 90.0 2.69 +R6A NAA RU NCL 180.0 3.12 +R6A NAA RU NCA 90.0 2.69 +R6A NAA RU NBL 90.0 2.69 +R6A NAA RU NBA 90.0 2.69 +R6A NCL RU NCA 90.0 2.69 +R6A NCL RU NBL 90.0 2.69 +R6A NCL RU NBA 90.0 2.69 +R6A NCA RU NBL 90.0 2.69 +R6A NCA RU NBA 180.0 3.12 +R6A NBL RU NBA 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -683,71 +807,65 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -R6A var_1 HM11 CM1 NNG CNE -179.966 20.000 3 -R6A var_2 CM1 NNG CM2 HM23 -29.955 20.000 3 -R6A var_3 CM1 NNG CNE CND 180.000 20.000 3 -R6A CONST_1 NNG CNE CNF CNA 179.683 0.000 0 -R6A CONST_2 NNG CNE CND CNC 180.000 0.000 0 -R6A CONST_3 CNE CND CNC CNB -0.020 0.000 0 -R6A CONST_4 CND CNC CNB CNA 0.020 0.000 0 -R6A CONST_5 CNC CNB CNA OL5 180.000 0.000 0 -R6A CONST_6 CNB CNA CNF CNE 0.641 0.000 0 -R6A var_4 CNB CNA OL5 CL4 -0.040 20.000 3 -R6A var_5 CNA OL5 CL4 CL3 179.980 20.000 3 -R6A var_6 OL5 CL4 CL3 CL2 179.972 20.000 3 -R6A var_7 CL4 CL3 CL2 CL1 180.000 20.000 3 -R6A var_8 CL3 CL2 CL1 CL0 -179.972 20.000 3 -R6A var_9 CL2 CL1 CL0 CL5 -179.944 20.000 3 -R6A var_10 CL1 CL0 CL5 CA0 -179.972 20.000 3 -R6A var_11 CL0 CL5 CA0 CAM -85.554 20.000 2 -R6A CONST_7 CL5 CA0 CAK CAJ 0.515 0.000 0 -R6A CONST_8 CA0 CAK CAJ CAI 177.805 0.000 0 -R6A CONST_9 CA0 CAK CAB NAA 1.881 0.000 0 -R6A CONST_10 CL5 CA0 CAM CAN 178.814 0.000 0 -R6A CONST_11 CA0 CAM CAN NAA -0.946 0.000 0 -R6A CONST_12 CAM CAN NAA RU -176.101 0.000 0 -R6A CONST_13 CAN NAA CAB CAK -4.413 0.000 0 -R6A CONST_14 NAA CAB CAC NAD -0.495 0.000 0 -R6A CONST_15 CAN NAA RU NAD -174.460 0.000 0 -R6A var_12 NAA RU NCL CCG 47.762 20.000 3 -R6A var_13 NAA RU NBL CBG -4.320 20.000 3 -R6A var_14 NAA RU NBA CBF 171.183 20.000 3 -R6A var_15 RU NBA CBB CBC 149.095 20.000 3 -R6A var_16 NBA CBB CBC CBD 26.119 20.000 3 -R6A var_17 CBB CBC CBD CBE -39.657 20.000 3 -R6A var_18 CBC CBD CBE CBF -0.964 20.000 3 -R6A var_19 RU NBA CBF CBG 43.158 20.000 3 -R6A var_20 NBA CBF CBE CBD 51.895 20.000 3 -R6A var_21 NBA CBF CBG NBL -65.458 20.000 3 -R6A var_22 CBF CBG CBH CBI 177.709 20.000 3 -R6A var_23 CBG CBH CBI CBJ -57.311 20.000 3 -R6A var_24 CBH CBI CBJ CBK 54.524 20.000 3 -R6A var_25 CBI CBJ CBK NBL -55.836 20.000 3 -R6A var_26 CBF CBG NBL RU 53.537 20.000 3 -R6A var_27 CBG NBL CBK CBJ 60.721 20.000 3 -R6A var_28 NAA RU NCA CCF -49.378 20.000 3 -R6A var_29 RU NCA CCB CCC -179.727 20.000 3 -R6A var_30 NCA CCB CCC CCD 58.063 20.000 3 -R6A var_31 CCB CCC CCD CCE -52.037 20.000 3 -R6A var_32 CCC CCD CCE CCF 56.291 20.000 3 -R6A var_33 RU NCA CCF CCG -36.965 20.000 3 -R6A var_34 NCA CCF CCE CCD -69.373 20.000 3 -R6A var_35 NCA CCF CCG NCL -0.185 20.000 3 -R6A var_36 CCF CCG CCH CCI -165.495 20.000 3 -R6A var_37 CCG CCH CCI CCJ -58.078 20.000 3 -R6A var_38 CCH CCI CCJ CCK 54.605 20.000 3 -R6A var_39 CCI CCJ CCK NCL -58.507 20.000 3 -R6A var_40 CCF CCG NCL RU 37.462 20.000 3 -R6A var_41 CCG NCL CCK CCJ 65.553 20.000 3 -R6A CONST_16 NAA RU NAD CAE 174.061 0.000 0 -R6A CONST_17 RU NAD CAC CAB 5.093 0.000 0 -R6A CONST_18 NAD CAC CAH CAG -1.539 0.000 0 -R6A CONST_19 RU NAD CAE CAF 175.577 0.000 0 -R6A CONST_20 NAD CAE CAF CAG 1.988 0.000 0 -R6A CONST_21 CAE CAF CAG CAH 1.052 0.000 0 -R6A CONST_22 CAF CAG CAH CAI 178.882 0.000 0 -R6A CONST_23 CAG CAH CAI CAJ -177.817 0.000 0 -R6A CONST_24 CAH CAI CAJ CAK 0.138 0.000 0 +R6A sp2_sp3_1 CM1 NNG CM2 HM23 0.000 20.0 6 +R6A sp3_sp3_1 CL2 CL3 CL4 OL5 180.000 10.0 3 +R6A sp3_sp3_2 CL1 CL2 CL3 CL4 180.000 10.0 3 +R6A sp3_sp3_3 CL0 CL1 CL2 CL3 180.000 10.0 3 +R6A sp3_sp3_4 CL5 CL0 CL1 CL2 180.000 10.0 3 +R6A const_0 CAI CAJ CAK CAB 0.000 0.0 1 +R6A const_1 CAC CAB CAK CAJ 0.000 0.0 1 +R6A sp2_sp2_1 CL5 CA0 CAK CAJ 0.000 5.0 1 +R6A const_2 CAH CAI CAJ CAK 0.000 0.0 1 +R6A const_3 CAK CAB CAC CAH 0.000 0.0 1 +R6A sp2_sp2_2 CAK CAB NAA CAN 0.000 5.0 1 +R6A const_4 CAB CAC CAH CAI 0.000 0.0 1 +R6A sp2_sp2_3 CAB CAC NAD CAE 180.000 5.0 1 +R6A const_5 CAC CAH CAI CAJ 0.000 0.0 1 +R6A sp2_sp2_4 CAF CAG CAH CAC 0.000 5.0 1 +R6A sp2_sp2_5 CL5 CA0 CAM CAN 180.000 5.0 1 +R6A sp2_sp3_2 CAK CA0 CL5 CL0 -90.000 20.0 6 +R6A sp2_sp3_3 CM2 NNG CM1 HM13 0.000 20.0 6 +R6A sp2_sp2_6 CNF CNE NNG CM2 180.000 5.0 2 +R6A sp2_sp2_7 CAE CAF CAG CAH 0.000 5.0 1 +R6A sp2_sp2_8 NAD CAE CAF CAG 0.000 5.0 1 +R6A sp2_sp2_9 CAF CAE NAD CAC 0.000 5.0 1 +R6A sp2_sp2_10 CAM CAN NAA CAB 0.000 5.0 1 +R6A sp2_sp2_11 CA0 CAM CAN NAA 0.000 5.0 1 +R6A sp2_sp3_4 CCG NCL CCK CCJ 0.000 20.0 6 +R6A sp2_sp3_5 CCK NCL CCG CCH 0.000 20.0 6 +R6A sp3_sp3_5 CCI CCJ CCK NCL -60.000 10.0 3 +R6A sp2_sp3_6 CCH CCI CCJ CCK 0.000 20.0 6 +R6A sp2_sp2_12 CCG CCH CCI CCJ 0.000 5.0 1 +R6A sp2_sp3_7 CCI CCH CCG NCL 0.000 20.0 6 +R6A sp3_sp3_6 CCE CCF CCG NCL 180.000 10.0 3 +R6A sp3_sp3_7 CCD CCE CCF CCG 180.000 10.0 3 +R6A sp2_sp3_8 CCB NCA CCF CCG 120.000 20.0 6 +R6A sp3_sp3_8 CCC CCD CCE CCF -60.000 10.0 3 +R6A sp3_sp3_9 CCB CCC CCD CCE 60.000 10.0 3 +R6A sp3_sp3_10 NCA CCB CCC CCD -60.000 10.0 3 +R6A sp2_sp3_9 CCF NCA CCB CCC 0.000 20.0 6 +R6A const_6 NNG CNE CNF CNA 180.000 0.0 1 +R6A const_7 CNC CND CNE NNG 180.000 0.0 1 +R6A sp2_sp3_10 CBG NBL CBK CBJ 0.000 20.0 6 +R6A sp2_sp3_11 CBK NBL CBG CBH 0.000 20.0 6 +R6A sp3_sp3_11 CBI CBJ CBK NBL -60.000 10.0 3 +R6A sp3_sp3_12 CL1 CL0 CL5 CA0 180.000 10.0 3 +R6A sp3_sp3_13 CBH CBI CBJ CBK 60.000 10.0 3 +R6A sp3_sp3_14 CBG CBH CBI CBJ -60.000 10.0 3 +R6A sp3_sp3_15 NBL CBG CBH CBI 60.000 10.0 3 +R6A sp3_sp3_16 CBE CBF CBG NBL 180.000 10.0 3 +R6A sp3_sp3_17 CBD CBE CBF CBG 180.000 10.0 3 +R6A sp2_sp3_12 CBB NBA CBF CBG 120.000 20.0 6 +R6A sp3_sp3_18 CBC CBD CBE CBF -60.000 10.0 3 +R6A const_8 OL5 CNA CNF CNE 180.000 0.0 1 +R6A sp3_sp3_19 CBB CBC CBD CBE 60.000 10.0 3 +R6A sp3_sp3_20 NBA CBB CBC CBD -60.000 10.0 3 +R6A sp2_sp3_13 CBF NBA CBB CBC 0.000 20.0 6 +R6A const_9 OL5 CNA CNB CNC 180.000 0.0 1 +R6A sp2_sp2_13 CNF CNA OL5 CL4 180.000 5.0 2 +R6A const_10 CNA CNB CNC CND 0.000 0.0 1 +R6A const_11 CNB CNC CND CNE 0.000 0.0 1 +R6A sp2_sp3_14 CL3 CL4 OL5 CNA 180.000 20.0 3 loop_ _chem_comp_chir.comp_id @@ -757,72 +875,146 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -R6A chir_01 NCL RU CCK CCG negativ . . . . . -R6A chir_02 CCG NCL CCH CCF positiv . . . . . -R6A chir_03 CCF CCG CCE NCA positiv . . . . . -R6A chir_04 NCA RU CCF CCB negativ . . . . . -R6A chir_05 NBL RU CBK CBG negativ . . . . . -R6A chir_06 CBG NBL CBH CBF positiv . . . . . -R6A chir_07 CBF CBG CBE NBA negativ . . . . . -R6A chir_08 NBA RU CBF CBB positiv . . . . . -R6A chir_09 RU NAA NBL NCA cross4 NCL NBA NAD . . +R6A chir_1 CCG NCL CCF CCH negative +R6A chir_2 CCF NCA CCG CCE positive +R6A chir_3 CBG NBL CBF CBH negative +R6A chir_4 CBF NBA CBG CBE negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -R6A plan-1 NNG 0.020 -R6A plan-1 CM2 0.020 -R6A plan-1 CM1 0.020 -R6A plan-1 CNE 0.020 -R6A plan-2 CNE 0.020 -R6A plan-2 NNG 0.020 -R6A plan-2 CNF 0.020 -R6A plan-2 CND 0.020 -R6A plan-2 CNA 0.020 -R6A plan-2 CNB 0.020 -R6A plan-2 CNC 0.020 -R6A plan-2 HNF 0.020 -R6A plan-2 OL5 0.020 -R6A plan-2 HNB 0.020 -R6A plan-2 HNC 0.020 -R6A plan-2 HND 0.020 -R6A plan-3 CAK 0.020 -R6A plan-3 CAJ 0.020 -R6A plan-3 CAB 0.020 -R6A plan-3 CA0 0.020 -R6A plan-3 NAA 0.020 -R6A plan-3 CAN 0.020 -R6A plan-3 CAM 0.020 -R6A plan-3 CAI 0.020 -R6A plan-3 HAJ 0.020 -R6A plan-3 CAC 0.020 -R6A plan-3 CAH 0.020 -R6A plan-3 NAD 0.020 -R6A plan-3 CAG 0.020 -R6A plan-3 CAF 0.020 -R6A plan-3 CAE 0.020 -R6A plan-3 CL5 0.020 -R6A plan-3 HAI 0.020 -R6A plan-3 HAG 0.020 -R6A plan-3 HAF 0.020 -R6A plan-3 HAE 0.020 -R6A plan-3 RU 0.020 -R6A plan-3 HAN 0.020 -R6A plan-3 HAM 0.020 -R6A plan-4 CCI 0.020 -R6A plan-4 CCJ 0.020 -R6A plan-4 CCH 0.020 -R6A plan-4 HCI 0.020 -R6A plan-4 HCH 0.020 -R6A plan-5 CCH 0.020 -R6A plan-5 CCI 0.020 -R6A plan-5 CCG 0.020 -R6A plan-5 HCH 0.020 -R6A plan-5 HCI 0.020 +R6A plan-12 RU 0.060 +R6A plan-12 NAD 0.060 +R6A plan-12 CAC 0.060 +R6A plan-12 CAE 0.060 +R6A plan-13 RU 0.060 +R6A plan-13 NAA 0.060 +R6A plan-13 CAB 0.060 +R6A plan-13 CAN 0.060 +R6A plan-1 CA0 0.020 +R6A plan-1 CAB 0.020 +R6A plan-1 CAC 0.020 +R6A plan-1 CAG 0.020 +R6A plan-1 CAH 0.020 +R6A plan-1 CAI 0.020 +R6A plan-1 CAJ 0.020 +R6A plan-1 CAK 0.020 +R6A plan-1 HAI 0.020 +R6A plan-1 HAJ 0.020 +R6A plan-1 NAA 0.020 +R6A plan-1 NAD 0.020 +R6A plan-2 CNA 0.020 +R6A plan-2 CNB 0.020 +R6A plan-2 CNC 0.020 +R6A plan-2 CND 0.020 +R6A plan-2 CNE 0.020 +R6A plan-2 CNF 0.020 +R6A plan-2 HNB 0.020 +R6A plan-2 HNC 0.020 +R6A plan-2 HND 0.020 +R6A plan-2 HNF 0.020 +R6A plan-2 NNG 0.020 +R6A plan-2 OL5 0.020 +R6A plan-3 CM1 0.020 +R6A plan-3 CM2 0.020 +R6A plan-3 CNE 0.020 +R6A plan-3 NNG 0.020 +R6A plan-4 CA0 0.020 +R6A plan-4 CAK 0.020 +R6A plan-4 CAM 0.020 +R6A plan-4 CL5 0.020 +R6A plan-5 CAF 0.020 +R6A plan-5 CAG 0.020 +R6A plan-5 CAH 0.020 +R6A plan-5 HAG 0.020 +R6A plan-6 CAE 0.020 +R6A plan-6 CAF 0.020 +R6A plan-6 CAG 0.020 +R6A plan-6 HAF 0.020 +R6A plan-7 CAE 0.020 +R6A plan-7 CAF 0.020 +R6A plan-7 HAE 0.020 +R6A plan-7 NAD 0.020 +R6A plan-8 CAM 0.020 +R6A plan-8 CAN 0.020 +R6A plan-8 HAN 0.020 +R6A plan-8 NAA 0.020 +R6A plan-9 CA0 0.020 +R6A plan-9 CAM 0.020 +R6A plan-9 CAN 0.020 +R6A plan-9 HAM 0.020 +R6A plan-10 CCH 0.020 +R6A plan-10 CCI 0.020 +R6A plan-10 CCJ 0.020 +R6A plan-10 HCI 0.020 +R6A plan-11 CCG 0.020 +R6A plan-11 CCH 0.020 +R6A plan-11 CCI 0.020 +R6A plan-11 HCH 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +R6A ring-1 CAK YES +R6A ring-1 CAJ YES +R6A ring-1 CAB YES +R6A ring-1 CAC YES +R6A ring-1 CAH YES +R6A ring-1 CAI YES +R6A ring-2 CAK NO +R6A ring-2 CAB NO +R6A ring-2 CA0 NO +R6A ring-2 NAA NO +R6A ring-2 CAN NO +R6A ring-2 CAM NO +R6A ring-3 CAC NO +R6A ring-3 CAH NO +R6A ring-3 CAG NO +R6A ring-3 CAF NO +R6A ring-3 CAE NO +R6A ring-3 NAD NO +R6A ring-4 NCL NO +R6A ring-4 CCK NO +R6A ring-4 CCJ NO +R6A ring-4 CCI NO +R6A ring-4 CCG NO +R6A ring-4 CCH NO +R6A ring-5 CCF NO +R6A ring-5 CCE NO +R6A ring-5 CCD NO +R6A ring-5 CCC NO +R6A ring-5 CCB NO +R6A ring-5 NCA NO +R6A ring-6 CNE YES +R6A ring-6 CNF YES +R6A ring-6 CNA YES +R6A ring-6 CNB YES +R6A ring-6 CNC YES +R6A ring-6 CND YES +R6A ring-7 NBL NO +R6A ring-7 CBK NO +R6A ring-7 CBJ NO +R6A ring-7 CBI NO +R6A ring-7 CBG NO +R6A ring-7 CBH NO +R6A ring-8 CBF NO +R6A ring-8 CBE NO +R6A ring-8 CBD NO +R6A ring-8 CBC NO +R6A ring-8 CBB NO +R6A ring-8 NBA NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R6A acedrg 311 'dictionary generator' +R6A 'acedrg_database' 12 'data source' +R6A rdkit 2019.09.1 'Chemoinformatics tool' +R6A servalcat 0.4.93 'optimization tool' +R6A metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/R6U.cif b/r/R6U.cif new file mode 100644 index 000000000..930ae288f --- /dev/null +++ b/r/R6U.cif @@ -0,0 +1,206 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +R6U R6U "(1,3-dimethylimidazol-1-ium-2-yl)-tris(oxidanyl)ruthenium" NON-POLYMER 21 10 . + +data_comp_R6U +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +R6U RU RU RU RU 4.00 -28.517 29.746 19.083 +R6U O1 O1 O O -1 -30.169 29.448 20.210 +R6U O2 O2 O O -1 -29.671 28.950 17.609 +R6U O3 O3 O O -1 -29.292 31.504 18.420 +R6U C33 C33 C CH3 0 -26.339 31.668 20.106 +R6U N4 N4 N NR5 0 -26.035 30.935 18.876 +R6U C29 C29 C CR5 -1 -26.897 30.072 18.267 +R6U C32 C32 C CR15 0 -24.897 30.982 18.166 +R6U C31 C31 C CR15 0 -25.024 30.162 17.115 +R6U N3 N3 N NR5 1 -26.242 29.594 17.162 +R6U C30 C30 C CH3 0 -26.789 28.631 16.206 +R6U H1 H1 H H 0 -30.784 30.012 19.982 +R6U H2 H2 H H 0 -30.509 29.042 17.807 +R6U H3 H3 H H 0 -30.101 31.379 18.137 +R6U H4 H4 H H 0 -27.291 31.835 20.168 +R6U H5 H5 H H 0 -25.866 32.514 20.102 +R6U H6 H6 H H 0 -26.054 31.146 20.871 +R6U H7 H7 H H 0 -24.142 31.508 18.378 +R6U H8 H8 H H 0 -24.374 30.001 16.450 +R6U H9 H9 H H 0 -27.335 27.982 16.674 +R6U H10 H10 H H 0 -26.065 28.174 15.752 +R6U H11 H11 H H 0 -27.333 29.097 15.553 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R6U O1 O(H) +R6U O2 O(H) +R6U O3 O(H) +R6U C33 C(N[5]C[5]2)(H)3 +R6U N4 N[5](C[5]C[5]H)(C[5]N[5])(CH3){1|C<4>,1|H<1>} +R6U C29 C[5](N[5]C[5]C)2{2|H<1>} +R6U C32 C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<4>} +R6U C31 C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<4>} +R6U N3 N[5](C[5]C[5]H)(C[5]N[5])(CH3){1|C<4>,1|H<1>} +R6U C30 C(N[5]C[5]2)(H)3 +R6U H1 H(O) +R6U H2 H(O) +R6U H3 H(O) +R6U H4 H(CN[5]HH) +R6U H5 H(CN[5]HH) +R6U H6 H(CN[5]HH) +R6U H7 H(C[5]C[5]N[5]) +R6U H8 H(C[5]C[5]N[5]) +R6U H9 H(CN[5]HH) +R6U H10 H(CN[5]HH) +R6U H11 H(CN[5]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +R6U O2 RU SINGLE n 2.02 0.05 2.02 0.05 +R6U O3 RU SINGLE n 2.02 0.05 2.02 0.05 +R6U C29 RU SINGLE n 1.83 0.02 1.83 0.02 +R6U RU O1 SINGLE n 2.02 0.05 2.02 0.05 +R6U N3 C30 SINGLE n 1.463 0.0100 1.463 0.0100 +R6U C31 N3 SINGLE y 1.343 0.0143 1.343 0.0143 +R6U C32 C31 DOUBLE y 1.339 0.0146 1.339 0.0146 +R6U C29 N3 DOUBLE y 1.362 0.0200 1.362 0.0200 +R6U N4 C32 SINGLE y 1.343 0.0143 1.343 0.0143 +R6U N4 C29 SINGLE y 1.362 0.0200 1.362 0.0200 +R6U C33 N4 SINGLE n 1.463 0.0100 1.463 0.0100 +R6U O1 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +R6U O2 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +R6U O3 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +R6U C33 H4 SINGLE n 1.092 0.0100 0.969 0.0154 +R6U C33 H5 SINGLE n 1.092 0.0100 0.969 0.0154 +R6U C33 H6 SINGLE n 1.092 0.0100 0.969 0.0154 +R6U C32 H7 SINGLE n 1.085 0.0150 0.944 0.0137 +R6U C31 H8 SINGLE n 1.085 0.0150 0.944 0.0137 +R6U C30 H9 SINGLE n 1.092 0.0100 0.969 0.0154 +R6U C30 H10 SINGLE n 1.092 0.0100 0.969 0.0154 +R6U C30 H11 SINGLE n 1.092 0.0100 0.969 0.0154 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +R6U RU O2 H2 109.47 5.0 +R6U RU O3 H3 109.47 5.0 +R6U RU C29 N3 125.8290 5.0 +R6U RU C29 N4 125.8290 5.0 +R6U RU O1 H1 109.47 5.0 +R6U N4 C33 H4 109.806 3.00 +R6U N4 C33 H5 109.806 3.00 +R6U N4 C33 H6 109.806 3.00 +R6U H4 C33 H5 109.447 1.93 +R6U H4 C33 H6 109.447 1.93 +R6U H5 C33 H6 109.447 1.93 +R6U C32 N4 C29 108.342 3.00 +R6U C32 N4 C33 127.723 1.61 +R6U C29 N4 C33 123.934 3.00 +R6U N3 C29 N4 108.342 3.00 +R6U C31 C32 N4 107.486 1.50 +R6U C31 C32 H7 126.547 1.50 +R6U N4 C32 H7 125.966 2.56 +R6U N3 C31 C32 107.486 1.50 +R6U N3 C31 H8 125.966 2.56 +R6U C32 C31 H8 126.547 1.50 +R6U C30 N3 C31 127.723 1.61 +R6U C30 N3 C29 123.934 3.00 +R6U C31 N3 C29 108.342 3.00 +R6U N3 C30 H9 109.806 3.00 +R6U N3 C30 H10 109.806 3.00 +R6U N3 C30 H11 109.806 3.00 +R6U H9 C30 H10 109.447 1.93 +R6U H9 C30 H11 109.447 1.93 +R6U H10 C30 H11 109.447 1.93 +R6U O1 RU O2 90.0 5.0 +R6U O1 RU O3 90.0 5.0 +R6U O1 RU C29 180.0 5.0 +R6U O2 RU O3 90.0 5.0 +R6U O2 RU C29 90.0 5.0 +R6U O3 RU C29 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +R6U sp2_sp3_1 C32 N4 C33 H4 150.000 20.0 6 +R6U const_0 N3 C29 N4 C33 180.000 0.0 1 +R6U const_1 C31 C32 N4 C33 180.000 0.0 1 +R6U const_2 N4 C29 N3 C30 180.000 0.0 1 +R6U const_3 N3 C31 C32 N4 0.000 0.0 1 +R6U const_4 C32 C31 N3 C30 180.000 0.0 1 +R6U sp2_sp3_2 C31 N3 C30 H9 150.000 20.0 6 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +R6U plan-2 RU 0.060 +R6U plan-2 C29 0.060 +R6U plan-2 N3 0.060 +R6U plan-2 N4 0.060 +R6U plan-1 C29 0.020 +R6U plan-1 C30 0.020 +R6U plan-1 C31 0.020 +R6U plan-1 C32 0.020 +R6U plan-1 C33 0.020 +R6U plan-1 H7 0.020 +R6U plan-1 H8 0.020 +R6U plan-1 N3 0.020 +R6U plan-1 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +R6U ring-1 N4 NO +R6U ring-1 C29 NO +R6U ring-1 C32 NO +R6U ring-1 C31 NO +R6U ring-1 N3 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R6U acedrg 311 'dictionary generator' +R6U 'acedrg_database' 12 'data source' +R6U rdkit 2019.09.1 'Chemoinformatics tool' +R6U servalcat 0.4.93 'optimization tool' +R6U metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/R7U.cif b/r/R7U.cif index 525c7f916..f06886aa3 100644 --- a/r/R7U.cif +++ b/r/R7U.cif @@ -7,139 +7,140 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -R7U R7U 'RUTHENIUM WIRE, 7 CARBON LINKER ' NON-POLYMER 121 56 . +R7U R7U "RUTHENIUM WIRE, 7 CARBON LINKER" NON-POLYMER 120 55 . data_comp_R7U loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -R7U CM1 C CH3 0.000 0.105 0.074 -0.051 -R7U HM13 H H 0.000 -0.377 -0.070 -1.017 -R7U HM12 H H 0.000 -0.369 0.903 0.473 -R7U HM11 H H 0.000 1.161 0.292 -0.199 -R7U NNG N N 0.000 -0.032 -1.140 0.743 -R7U CM2 C CH3 0.000 1.152 -1.875 1.215 -R7U HM21 H H 0.000 2.056 -1.367 0.877 -R7U HM22 H H 0.000 1.145 -1.916 2.306 -R7U HM23 H H 0.000 1.135 -2.890 0.814 -R7U CNE C CR6 0.000 -1.314 -1.605 1.053 -R7U CND C CR16 0.000 -1.450 -2.755 1.798 -R7U HND H H 0.000 -0.566 -3.278 2.132 -R7U CNC C CR16 0.000 -2.682 -3.247 2.124 -R7U HNC H H 0.000 -2.706 -4.154 2.712 -R7U CNB C CR16 0.000 -3.875 -2.709 1.780 -R7U HNB H H 0.000 -4.812 -3.155 2.081 -R7U CNA C CR6 0.000 -3.825 -1.576 1.036 -R7U CNF C CR16 0.000 -2.556 -1.052 0.700 -R7U HNF H H 0.000 -2.540 -0.143 0.117 -R7U OL5 O O2 0.000 -4.955 -0.942 0.634 -R7U CL4 C CH2 0.000 -6.093 -1.662 1.107 -R7U HL71 H H 0.000 -6.092 -1.705 2.197 -R7U HL72 H H 0.000 -6.097 -2.675 0.705 -R7U CL3 C CH2 0.000 -7.337 -0.915 0.626 -R7U HL61 H H 0.000 -7.378 -0.873 -0.463 -R7U HL62 H H 0.000 -7.373 0.097 1.029 -R7U CL2 C CH2 0.000 -8.525 -1.717 1.151 -R7U HL51 H H 0.000 -8.488 -1.755 2.240 -R7U HL52 H H 0.000 -8.487 -2.730 0.751 -R7U CL1 C CH2 0.000 -9.814 -1.045 0.710 -R7U HL41 H H 0.000 -9.885 -0.998 -0.377 -R7U HL42 H H 0.000 -9.899 -0.039 1.122 -R7U CL0 C CH2 0.000 -10.941 -1.918 1.259 -R7U HL31 H H 0.000 -10.898 -1.969 2.346 -R7U HL32 H H 0.000 -10.887 -2.925 0.847 -R7U CL5 C CH2 0.000 -12.243 -1.265 0.832 -R7U HL21 H H 0.000 -12.291 -1.227 -0.256 -R7U HL22 H H 0.000 -12.290 -0.253 1.232 -R7U CL6 C CH2 0.000 -13.418 -2.081 1.367 -R7U HL11 H H 0.000 -13.407 -2.082 2.457 -R7U HL12 H H 0.000 -13.356 -3.107 1.003 -R7U CA0 C CR6 0.000 -14.685 -1.452 0.879 -R7U CAK C CR66 0.000 -15.456 -1.804 -0.210 -R7U CAM C CR16 0.000 -15.301 -0.497 1.684 -R7U HAM H H 0.000 -14.982 -0.387 2.713 -R7U CAN C CR16 0.000 -16.281 0.291 1.212 -R7U HAN H H 0.000 -16.405 1.247 1.703 -R7U NAA N NR6 0.000 -17.139 0.025 0.186 -R7U CAB C CR66 0.000 -16.672 -1.034 -0.603 -R7U RU RU RU 0.000 -19.040 0.557 -0.322 -R7U NBA N NT 0.000 -19.968 -0.977 0.728 -R7U CBB C CH2 0.000 -19.224 -1.641 1.724 -R7U HBK H H 0.000 -18.569 -0.929 2.220 -R7U HBB1 H H 0.000 -18.624 -2.423 1.264 -R7U CBC C CH2 0.000 -20.160 -2.252 2.733 -R7U HBJ H H 0.000 -20.161 -1.565 3.583 -R7U HBC1 H H 0.000 -19.695 -3.196 3.029 -R7U CBD C CH2 0.000 -21.558 -2.502 2.296 -R7U HBI H H 0.000 -22.125 -2.311 3.209 -R7U HBD0 H H 0.000 -21.550 -3.575 2.091 -R7U CBE C CH2 0.000 -22.113 -1.872 1.298 -R7U HBE0 H H 0.000 -23.122 -1.637 1.520 -R7U HBH H H 0.000 -22.075 -2.460 0.418 -R7U CBF C CH1 0.000 -21.350 -0.626 1.092 -R7U HBF H H 0.000 -21.310 -0.109 2.054 -R7U CBG C CH1 0.000 -21.932 0.311 0.116 -R7U HBG H H 0.000 -21.873 1.282 0.650 -R7U CBH C CH2 0.000 -23.400 0.219 -0.236 -R7U HBE H H 0.000 -24.009 0.014 0.636 -R7U HBH1 H H 0.000 -23.585 -0.537 -0.989 -R7U CBI C CH2 0.000 -23.757 1.606 -0.799 -R7U HBD H H 0.000 -23.527 2.387 -0.078 -R7U HBI1 H H 0.000 -24.811 1.657 -1.063 -R7U CBJ C CH2 0.000 -22.923 1.798 -2.029 -R7U HBC H H 0.000 -23.136 2.789 -2.439 -R7U HBJ1 H H 0.000 -23.205 1.035 -2.759 -R7U CBK C CH2 0.000 -21.444 1.683 -1.721 -R7U HBK1 H H 0.000 -21.183 2.581 -1.131 -R7U HBB H H 0.000 -20.924 1.721 -2.697 -R7U NBL N NT 0.000 -21.045 0.519 -1.016 -R7U NCA N NT 0.000 -18.315 2.201 -1.352 -R7U CCB C CH2 0.000 -18.627 2.311 -2.722 -R7U HCK H H 0.000 -19.688 2.540 -2.856 -R7U HCB1 H H 0.000 -18.388 1.382 -3.246 -R7U CCC C CH2 0.000 -17.780 3.455 -3.293 -R7U HCJ H H 0.000 -18.119 3.642 -4.306 -R7U HCC1 H H 0.000 -16.748 3.120 -3.314 -R7U CCD C CH2 0.000 -17.882 4.733 -2.478 -R7U HCI H H 0.000 -18.896 5.121 -2.539 -R7U HCD1 H H 0.000 -17.188 5.471 -2.874 -R7U CCE C CH2 0.000 -17.536 4.436 -1.024 -R7U HCE1 H H 0.000 -17.597 5.312 -0.392 -R7U HCH H H 0.000 -16.563 3.978 -0.910 -R7U CCF C CH1 0.000 -18.614 3.444 -0.623 -R7U HCF H H 0.000 -19.609 3.826 -0.917 -R7U CCG C CH1 0.000 -18.577 3.199 0.843 -R7U HCG H H 0.000 -17.559 2.847 1.036 -R7U CCH C C1 0.000 -18.746 4.399 1.763 -R7U HCE H H 0.000 -18.997 5.400 1.424 -R7U CCI C C1 0.000 -18.516 4.016 3.232 -R7U HCD H H 0.000 -17.900 4.562 3.944 -R7U CCJ C CH2 0.000 -19.288 2.758 3.517 -R7U HCC H H 0.000 -20.343 3.026 3.576 -R7U HCJ1 H H 0.000 -18.956 2.382 4.485 -R7U CCK C CH2 0.000 -19.094 1.676 2.454 -R7U HCK1 H H 0.000 -19.711 0.838 2.765 -R7U HCB H H 0.000 -18.046 1.393 2.505 -R7U NCL N NT 0.000 -19.423 2.040 1.119 -R7U NAD N NR6 0.000 -18.628 -0.743 -1.861 -R7U CAC C CR66 0.000 -17.400 -1.380 -1.650 -R7U CAE C CR16 0.000 -19.271 -1.157 -3.021 -R7U HAE H H 0.000 -20.280 -0.804 -3.192 -R7U CAF C CR16 0.000 -18.720 -1.972 -3.952 -R7U HAF H H 0.000 -19.216 -2.063 -4.910 -R7U CAG C CR16 0.000 -17.550 -2.700 -3.746 -R7U HAG H H 0.000 -17.186 -3.429 -4.453 -R7U CAH C CR66 0.000 -16.899 -2.416 -2.573 -R7U CAI C CR16 0.000 -15.656 -3.066 -2.267 -R7U HAI H H 0.000 -15.254 -3.792 -2.959 -R7U CAJ C CR16 0.000 -14.984 -2.790 -1.142 -R7U HAJ H H 0.000 -14.068 -3.321 -0.931 +R7U RU RU RU RU 6.00 7.487 14.350 25.950 +R7U CM2 CM2 C CH3 0 2.577 -1.154 24.366 +R7U NNG NNG N NH0 0 3.693 -0.311 24.827 +R7U CM1 CM1 C CH3 0 4.162 -0.576 26.198 +R7U CNE CNE C CR6 0 4.275 0.674 24.011 +R7U CNF CNF C CR16 0 5.335 1.498 24.466 +R7U CNA CNA C CR6 0 5.908 2.477 23.650 +R7U CNB CNB C CR16 0 5.451 2.657 22.359 +R7U CNC CNC C CR16 0 4.426 1.873 21.888 +R7U CND CND C CR16 0 3.842 0.902 22.678 +R7U OL5 OL5 O O 0 6.939 3.367 23.898 +R7U CL4 CL4 C CH2 0 7.709 3.395 25.125 +R7U CL3 CL3 C CH2 0 7.234 4.555 25.989 +R7U CL2 CL2 C CH2 0 8.280 5.606 26.380 +R7U CL1 CL1 C CH2 0 8.586 6.725 25.377 +R7U CAK CAK C CR66 0 9.828 11.449 23.894 +R7U CAJ CAJ C CR16 0 10.225 11.426 22.501 +R7U CAB CAB C CR66 0 9.034 12.521 24.334 +R7U CAC CAC C CR66 0 8.646 13.547 23.428 +R7U CAH CAH C CR66 0 9.049 13.487 22.082 +R7U CA0 CA0 C CR6 0 10.207 10.425 24.889 +R7U CAI CAI C CR16 0 9.854 12.391 21.645 +R7U CAG CAG C CR16 0 8.642 14.517 21.212 +R7U CAF CAF C CR16 0 7.874 15.543 21.685 +R7U CAE CAE C CR16 0 7.498 15.568 23.037 +R7U NAD NAD N NRD6 -1 7.863 14.606 23.884 +R7U NAA NAA N NRD6 -1 8.618 12.614 25.658 +R7U CAN CAN C CR16 0 8.969 11.690 26.548 +R7U CAM CAM C CR16 0 9.752 10.579 26.204 +R7U NCL NCL N NRD6 -1 9.154 15.533 26.391 +R7U CCK CCK C CH2 0 10.563 15.110 26.246 +R7U CCJ CCJ C CH2 0 11.479 15.974 27.093 +R7U CCI CCI C CR16 0 11.040 17.380 27.214 +R7U CCG CCG C CH1 0 8.855 16.976 26.106 +R7U CCH CCH C CR16 0 9.870 17.842 26.796 +R7U CCF CCF C CH1 0 7.380 17.358 26.395 +R7U CCE CCE C CH2 0 6.921 18.623 25.676 +R7U CCD CCD C CH2 0 5.405 18.943 25.722 +R7U CCC CCC C CH2 0 4.514 17.761 26.094 +R7U CCB CCB C CH2 0 5.068 16.429 25.667 +R7U NCA NCA N NRD6 -1 6.470 16.189 26.130 +R7U NBL NBL N NRD6 -1 5.700 13.292 25.652 +R7U CBK CBK C CH2 0 5.266 12.646 24.381 +R7U CL0 CL0 C CH2 0 10.022 6.828 24.862 +R7U CBJ CBJ C CH2 0 5.437 11.151 24.426 +R7U CBI CBI C CH2 0 4.819 10.538 25.678 +R7U CL6 CL6 C CH2 0 11.087 9.224 24.552 +R7U CL5 CL5 C CH2 0 10.367 8.006 23.947 +R7U CBG CBG C CH1 0 5.099 12.767 26.931 +R7U CBH CBH C CH2 0 5.270 11.252 26.974 +R7U CBF CBF C CH1 0 5.637 13.637 28.122 +R7U CBE CBE C CH2 0 5.272 13.185 29.533 +R7U CBD CBD C CH2 0 5.915 14.055 30.634 +R7U CBC CBC C CH2 0 7.422 14.194 30.448 +R7U CBB CBB C CH2 0 7.786 14.654 29.061 +R7U NBA NBA N NRD6 -1 7.118 13.856 27.989 +R7U HM23 HM23 H H 0 2.281 -1.767 25.062 +R7U HM22 HM22 H H 0 2.858 -1.679 23.596 +R7U HM21 HM21 H H 0 1.822 -0.592 24.117 +R7U HM13 HM13 H H 0 3.662 -1.303 26.612 +R7U HM12 HM12 H H 0 4.049 0.222 26.744 +R7U HM11 HM11 H H 0 5.103 -0.826 26.182 +R7U HNF HNF H H 0 5.654 1.386 25.339 +R7U HNB HNB H H 0 5.839 3.317 21.805 +R7U HNC HNC H H 0 4.116 2.001 21.009 +R7U HND HND H H 0 3.144 0.388 22.316 +R7U HL71 HL71 H H 0 8.663 3.504 24.905 +R7U HL72 HL72 H H 0 7.612 2.553 25.616 +R7U HL61 HL61 H H 0 6.861 4.180 26.817 +R7U HL62 HL62 H H 0 6.497 5.009 25.524 +R7U HL51 HL51 H H 0 9.120 5.141 26.597 +R7U HL52 HL52 H H 0 7.981 6.030 27.214 +R7U HL41 HL41 H H 0 8.352 7.581 25.800 +R7U HL42 HL42 H H 0 7.993 6.624 24.600 +R7U HAJ HAJ H H 0 10.752 10.721 22.184 +R7U HAI HAI H H 0 10.126 12.347 20.749 +R7U HAG HAG H H 0 8.897 14.499 20.309 +R7U HAF HAF H H 0 7.598 16.229 21.108 +R7U HAE HAE H H 0 6.989 16.293 23.352 +R7U HAN HAN H H 0 8.686 11.780 27.440 +R7U HAM HAM H H 0 9.973 9.936 26.856 +R7U HCB HCB H H 0 10.825 15.169 25.306 +R7U HCK1 HCK1 H H 0 10.646 14.179 26.525 +R7U HCC HCC H H 0 12.377 15.966 26.708 +R7U HCJ1 HCJ1 H H 0 11.543 15.595 27.990 +R7U HCD HCD H H 0 11.628 18.004 27.616 +R7U HCG HCG H H 0 9.019 17.100 25.137 +R7U HCE HCE H H 0 9.683 18.761 26.937 +R7U HCF HCF H H 0 7.295 17.526 27.365 +R7U HCH HCH H H 0 7.190 18.558 24.732 +R7U HCE1 HCE1 H H 0 7.407 19.386 26.065 +R7U HCI HCI H H 0 5.131 19.279 24.841 +R7U HCD1 HCD1 H H 0 5.257 19.667 26.369 +R7U HCJ HCJ H H 0 3.658 17.874 25.687 +R7U HCC1 HCC1 H H 0 4.386 17.747 27.041 +R7U HCK HCK H H 0 5.046 16.363 24.712 +R7U HCB1 HCB1 H H 0 4.519 15.731 26.022 +R7U HBB HBB H H 0 5.772 13.002 23.652 +R7U HBK1 HBK1 H H 0 4.345 12.859 24.230 +R7U HL31 HL31 H H 0 10.225 6.001 24.372 +R7U HL32 HL32 H H 0 10.625 6.848 25.638 +R7U HBC HBC H H 0 6.370 10.949 24.398 +R7U HBJ1 HBJ1 H H 0 5.027 10.773 23.650 +R7U HBD HBD H H 0 5.072 9.590 25.732 +R7U HBI1 HBI1 H H 0 3.840 10.582 25.612 +R7U HL11 HL11 H H 0 11.567 8.944 25.365 +R7U HL12 HL12 H H 0 11.793 9.511 23.930 +R7U HL21 HL21 H H 0 9.537 8.322 23.526 +R7U HL22 HL22 H H 0 10.930 7.658 23.221 +R7U HBG HBG H H 0 4.130 12.947 26.856 +R7U HBE HBE H H 0 6.215 11.043 27.145 +R7U HBH1 HBH1 H H 0 4.745 10.895 27.726 +R7U HBF HBF H H 0 5.249 14.537 28.012 +R7U HBH HBH H H 0 5.561 12.253 29.661 +R7U HBE1 HBE1 H H 0 4.293 13.212 29.630 +R7U HBI HBI H H 0 5.733 13.649 31.510 +R7U HBD1 HBD1 H H 0 5.500 14.945 30.625 +R7U HBJ HBJ H H 0 7.844 13.352 30.611 +R7U HBC1 HBC1 H H 0 7.764 14.824 31.078 +R7U HBK HBK H H 0 8.733 14.582 28.941 +R7U HBB1 HBB1 H H 0 7.544 15.574 28.954 loop_ _chem_comp_tree.comp_id @@ -147,279 +148,405 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -R7U CM1 n/a NNG START -R7U HM13 CM1 . . -R7U HM12 CM1 . . -R7U HM11 CM1 . . -R7U NNG CM1 CNE . -R7U CM2 NNG HM23 . -R7U HM21 CM2 . . -R7U HM22 CM2 . . -R7U HM23 CM2 . . -R7U CNE NNG CND . -R7U CND CNE CNC . -R7U HND CND . . -R7U CNC CND CNB . -R7U HNC CNC . . -R7U CNB CNC CNA . -R7U HNB CNB . . -R7U CNA CNB OL5 . -R7U CNF CNA HNF . -R7U HNF CNF . . -R7U OL5 CNA CL4 . -R7U CL4 OL5 CL3 . -R7U HL71 CL4 . . -R7U HL72 CL4 . . -R7U CL3 CL4 CL2 . -R7U HL61 CL3 . . -R7U HL62 CL3 . . -R7U CL2 CL3 CL1 . -R7U HL51 CL2 . . -R7U HL52 CL2 . . -R7U CL1 CL2 CL0 . -R7U HL41 CL1 . . -R7U HL42 CL1 . . -R7U CL0 CL1 CL5 . -R7U HL31 CL0 . . -R7U HL32 CL0 . . -R7U CL5 CL0 CL6 . -R7U HL21 CL5 . . -R7U HL22 CL5 . . -R7U CL6 CL5 CA0 . -R7U HL11 CL6 . . -R7U HL12 CL6 . . -R7U CA0 CL6 CAM . -R7U CAK CA0 . . -R7U CAM CA0 CAN . -R7U HAM CAM . . -R7U CAN CAM NAA . -R7U HAN CAN . . -R7U NAA CAN RU . -R7U CAB NAA . . -R7U RU NAA NAD . -R7U NBA RU CBF . -R7U CBB NBA CBC . -R7U HBK CBB . . -R7U HBB1 CBB . . -R7U CBC CBB CBD . -R7U HBJ CBC . . -R7U HBC1 CBC . . -R7U CBD CBC CBE . -R7U HBI CBD . . -R7U HBD0 CBD . . -R7U CBE CBD HBH . -R7U HBE0 CBE . . -R7U HBH CBE . . -R7U CBF NBA CBG . -R7U HBF CBF . . -R7U CBG CBF NBL . -R7U HBG CBG . . -R7U CBH CBG CBI . -R7U HBE CBH . . -R7U HBH1 CBH . . -R7U CBI CBH CBJ . -R7U HBD CBI . . -R7U HBI1 CBI . . -R7U CBJ CBI CBK . -R7U HBC CBJ . . -R7U HBJ1 CBJ . . -R7U CBK CBJ HBB . -R7U HBK1 CBK . . -R7U HBB CBK . . -R7U NBL CBG . . -R7U NCA RU CCF . -R7U CCB NCA CCC . -R7U HCK CCB . . -R7U HCB1 CCB . . -R7U CCC CCB CCD . -R7U HCJ CCC . . -R7U HCC1 CCC . . -R7U CCD CCC CCE . -R7U HCI CCD . . -R7U HCD1 CCD . . -R7U CCE CCD HCH . -R7U HCE1 CCE . . -R7U HCH CCE . . -R7U CCF NCA CCG . -R7U HCF CCF . . -R7U CCG CCF NCL . -R7U HCG CCG . . -R7U CCH CCG CCI . -R7U HCE CCH . . -R7U CCI CCH CCJ . -R7U HCD CCI . . -R7U CCJ CCI CCK . -R7U HCC CCJ . . -R7U HCJ1 CCJ . . -R7U CCK CCJ HCB . -R7U HCK1 CCK . . -R7U HCB CCK . . -R7U NCL CCG . . -R7U NAD RU CAE . -R7U CAC NAD . . -R7U CAE NAD CAF . -R7U HAE CAE . . -R7U CAF CAE CAG . -R7U HAF CAF . . -R7U CAG CAF CAH . -R7U HAG CAG . . -R7U CAH CAG CAI . -R7U CAI CAH CAJ . -R7U HAI CAI . . -R7U CAJ CAI HAJ . -R7U HAJ CAJ . END -R7U CNE CNF . ADD -R7U CAK CAJ . ADD -R7U CAK CAB . ADD -R7U CAB CAC . ADD -R7U CAC CAH . ADD -R7U RU NCL . ADD -R7U RU NBL . ADD -R7U NCL CCK . ADD -R7U CCF CCE . ADD -R7U NBL CBK . ADD -R7U CBF CBE . ADD +R7U CM1 n/a NNG START +R7U HM13 CM1 . . +R7U HM12 CM1 . . +R7U HM11 CM1 . . +R7U NNG CM1 CNE . +R7U CM2 NNG HM23 . +R7U HM21 CM2 . . +R7U HM22 CM2 . . +R7U HM23 CM2 . . +R7U CNE NNG CND . +R7U CND CNE CNC . +R7U HND CND . . +R7U CNC CND CNB . +R7U HNC CNC . . +R7U CNB CNC CNA . +R7U HNB CNB . . +R7U CNA CNB OL5 . +R7U CNF CNA HNF . +R7U HNF CNF . . +R7U OL5 CNA CL4 . +R7U CL4 OL5 CL3 . +R7U HL71 CL4 . . +R7U HL72 CL4 . . +R7U CL3 CL4 CL2 . +R7U HL61 CL3 . . +R7U HL62 CL3 . . +R7U CL2 CL3 CL1 . +R7U HL51 CL2 . . +R7U HL52 CL2 . . +R7U CL1 CL2 CL0 . +R7U HL41 CL1 . . +R7U HL42 CL1 . . +R7U CL0 CL1 CL5 . +R7U HL31 CL0 . . +R7U HL32 CL0 . . +R7U CL5 CL0 CL6 . +R7U HL21 CL5 . . +R7U HL22 CL5 . . +R7U CL6 CL5 CA0 . +R7U HL11 CL6 . . +R7U HL12 CL6 . . +R7U CA0 CL6 CAM . +R7U CAK CA0 . . +R7U CAM CA0 CAN . +R7U HAM CAM . . +R7U CAN CAM NAA . +R7U HAN CAN . . +R7U NAA CAN RU . +R7U CAB NAA . . +R7U RU NAA NAD . +R7U NBA RU CBF . +R7U CBB NBA CBC . +R7U HBK CBB . . +R7U HBB1 CBB . . +R7U CBC CBB CBD . +R7U HBJ CBC . . +R7U HBC1 CBC . . +R7U CBD CBC CBE . +R7U HBI CBD . . +R7U HBD0 CBD . . +R7U CBE CBD HBH . +R7U HBE0 CBE . . +R7U HBH CBE . . +R7U CBF NBA CBG . +R7U HBF CBF . . +R7U CBG CBF NBL . +R7U HBG CBG . . +R7U CBH CBG CBI . +R7U HBE CBH . . +R7U HBH1 CBH . . +R7U CBI CBH CBJ . +R7U HBD CBI . . +R7U HBI1 CBI . . +R7U CBJ CBI CBK . +R7U HBC CBJ . . +R7U HBJ1 CBJ . . +R7U CBK CBJ HBB . +R7U HBK1 CBK . . +R7U HBB CBK . . +R7U NBL CBG . . +R7U NCA RU CCF . +R7U CCB NCA CCC . +R7U HCK CCB . . +R7U HCB1 CCB . . +R7U CCC CCB CCD . +R7U HCJ CCC . . +R7U HCC1 CCC . . +R7U CCD CCC CCE . +R7U HCI CCD . . +R7U HCD1 CCD . . +R7U CCE CCD HCH . +R7U HCE1 CCE . . +R7U HCH CCE . . +R7U CCF NCA CCG . +R7U HCF CCF . . +R7U CCG CCF NCL . +R7U HCG CCG . . +R7U CCH CCG CCI . +R7U HCE CCH . . +R7U CCI CCH CCJ . +R7U HCD CCI . . +R7U CCJ CCI CCK . +R7U HCC CCJ . . +R7U HCJ1 CCJ . . +R7U CCK CCJ HCB . +R7U HCK1 CCK . . +R7U HCB CCK . . +R7U NCL CCG . . +R7U NAD RU CAE . +R7U CAC NAD . . +R7U CAE NAD CAF . +R7U HAE CAE . . +R7U CAF CAE CAG . +R7U HAF CAF . . +R7U CAG CAF CAH . +R7U HAG CAG . . +R7U CAH CAG CAI . +R7U CAI CAH CAJ . +R7U HAI CAI . . +R7U CAJ CAI HAJ . +R7U HAJ CAJ . END +R7U CNE CNF . ADD +R7U CAK CAJ . ADD +R7U CAK CAB . ADD +R7U CAB CAC . ADD +R7U CAC CAH . ADD +R7U RU NCL . ADD +R7U RU NBL . ADD +R7U NCL CCK . ADD +R7U CCF CCE . ADD +R7U NBL CBK . ADD +R7U CBF CBE . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R7U CM2 C(NC[6a]C)(H)3 +R7U NNG N(C[6a]C[6a]2)(CH3)2 +R7U CM1 C(NC[6a]C)(H)3 +R7U CNE C[6a](C[6a]C[6a]H)2(NCC){1|C<3>,1|H<1>,1|O<2>} +R7U CNF C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +R7U CNA C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|H<1>,1|N<3>} +R7U CNB C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +R7U CNC C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|N<3>,1|O<2>} +R7U CND C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +R7U OL5 O(C[6a]C[6a]2)(CCHH) +R7U CL4 C(OC[6a])(CCHH)(H)2 +R7U CL3 C(CCHH)(CHHO)(H)2 +R7U CL2 C(CCHH)2(H)2 +R7U CL1 C(CCHH)2(H)2 +R7U CAK C[6,6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(C[6]C[6]C){1|N<2>,2|C<3>,2|H<1>} +R7U CAJ C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6,6a]H)(H){1|C<4>,1|N<2>,3|C<3>} +R7U CAB C[6,6a](C[6,6a]C[6,6a]N[6])(C[6,6a]C[6a]C[6])(N[6]C[6]){1|C<4>,2|H<1>,4|C<3>} +R7U CAC C[6,6a](C[6,6a]C[6,6a]N[6])(C[6,6a]C[6a]C[6])(N[6]C[6]){3|H<1>,4|C<3>} +R7U CAH C[6,6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(C[6]C[6]H){1|N<2>,2|C<3>,2|H<1>} +R7U CA0 C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCHH){1|N<2>,2|C<3>,2|H<1>} +R7U CAI C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +R7U CAG C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(H){1|N<2>,2|C<3>,2|H<1>} +R7U CAF C[6](C[6]C[6,6a]H)(C[6]N[6]H)(H){2|C<3>} +R7U CAE C[6](N[6]C[6,6a])(C[6]C[6]H)(H){1|H<1>,2|C<3>} +R7U NAD N[6](C[6,6a]C[6,6a]2)(C[6]C[6]H){1|H<1>,1|N<2>,3|C<3>} +R7U NAA N[6](C[6,6a]C[6,6a]2)(C[6]C[6]H){1|H<1>,1|N<2>,3|C<3>} +R7U CAN C[6](N[6]C[6,6a])(C[6]C[6]H)(H){1|C<4>,2|C<3>} +R7U CAM C[6](C[6]C[6,6a]C)(C[6]N[6]H)(H){2|C<3>} +R7U NCL N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>} +R7U CCK C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +R7U CCJ C[6](C[6]N[6]HH)(C[6]C[6]H)(H)2{1|C<4>,1|H<1>} +R7U CCI C[6](C[6]C[6]HH)(C[6]C[6]H)(H){1|C<4>,1|N<2>,3|H<1>} +R7U CCG C[6](C[6]C[6]N[6]H)(C[6]C[6]H)(N[6]C[6])(H){3|C<4>,5|H<1>} +R7U CCH C[6](C[6]C[6]N[6]H)(C[6]C[6]H)(H){1|N<2>,2|C<4>,3|H<1>} +R7U CCF C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){1|C<3>,2|C<4>,5|H<1>} +R7U CCE C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,3|H<1>} +R7U CCD C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +R7U CCC C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +R7U CCB C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +R7U NCA N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,5|H<1>} +R7U NBL N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} +R7U CBK C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +R7U CL0 C(CCHH)2(H)2 +R7U CBJ C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +R7U CBI C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +R7U CL6 C(C[6]C[6,6a]C[6])(CCHH)(H)2 +R7U CL5 C(CC[6]HH)(CCHH)(H)2 +R7U CBG C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} +R7U CBH C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} +R7U CBF C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} +R7U CBE C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} +R7U CBD C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +R7U CBC C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +R7U CBB C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +R7U NBA N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} +R7U HM23 H(CHHN) +R7U HM22 H(CHHN) +R7U HM21 H(CHHN) +R7U HM13 H(CHHN) +R7U HM12 H(CHHN) +R7U HM11 H(CHHN) +R7U HNF H(C[6a]C[6a]2) +R7U HNB H(C[6a]C[6a]2) +R7U HNC H(C[6a]C[6a]2) +R7U HND H(C[6a]C[6a]2) +R7U HL71 H(CCHO) +R7U HL72 H(CCHO) +R7U HL61 H(CCCH) +R7U HL62 H(CCCH) +R7U HL51 H(CCCH) +R7U HL52 H(CCCH) +R7U HL41 H(CCCH) +R7U HL42 H(CCCH) +R7U HAJ H(C[6a]C[6,6a]C[6a]) +R7U HAI H(C[6a]C[6,6a]C[6a]) +R7U HAG H(C[6]C[6,6a]C[6]) +R7U HAF H(C[6]C[6]2) +R7U HAE H(C[6]C[6]N[6]) +R7U HAN H(C[6]C[6]N[6]) +R7U HAM H(C[6]C[6]2) +R7U HCB H(C[6]C[6]N[6]H) +R7U HCK1 H(C[6]C[6]N[6]H) +R7U HCC H(C[6]C[6]2H) +R7U HCJ1 H(C[6]C[6]2H) +R7U HCD H(C[6]C[6]2) +R7U HCG H(C[6]C[6]2N[6]) +R7U HCE H(C[6]C[6]2) +R7U HCF H(C[6]C[6]2N[6]) +R7U HCH H(C[6]C[6]2H) +R7U HCE1 H(C[6]C[6]2H) +R7U HCI H(C[6]C[6]2H) +R7U HCD1 H(C[6]C[6]2H) +R7U HCJ H(C[6]C[6]2H) +R7U HCC1 H(C[6]C[6]2H) +R7U HCK H(C[6]C[6]N[6]H) +R7U HCB1 H(C[6]C[6]N[6]H) +R7U HBB H(C[6]C[6]N[6]H) +R7U HBK1 H(C[6]C[6]N[6]H) +R7U HL31 H(CCCH) +R7U HL32 H(CCCH) +R7U HBC H(C[6]C[6]2H) +R7U HBJ1 H(C[6]C[6]2H) +R7U HBD H(C[6]C[6]2H) +R7U HBI1 H(C[6]C[6]2H) +R7U HL11 H(CC[6]CH) +R7U HL12 H(CC[6]CH) +R7U HL21 H(CCCH) +R7U HL22 H(CCCH) +R7U HBG H(C[6]C[6]2N[6]) +R7U HBE H(C[6]C[6]2H) +R7U HBH1 H(C[6]C[6]2H) +R7U HBF H(C[6]C[6]2N[6]) +R7U HBH H(C[6]C[6]2H) +R7U HBE1 H(C[6]C[6]2H) +R7U HBI H(C[6]C[6]2H) +R7U HBD1 H(C[6]C[6]2H) +R7U HBJ H(C[6]C[6]2H) +R7U HBC1 H(C[6]C[6]2H) +R7U HBK H(C[6]C[6]N[6]H) +R7U HBB1 H(C[6]C[6]N[6]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R7U CM2 NNG single 1.465 0.020 1.465 0.020 -R7U HM23 CM2 single 1.089 0.010 0.989 0.005 -R7U HM22 CM2 single 1.089 0.010 0.989 0.005 -R7U HM21 CM2 single 1.089 0.010 0.989 0.005 -R7U NNG CM1 single 1.465 0.020 1.465 0.020 -R7U CNE NNG single 1.397 0.020 1.397 0.020 -R7U HM13 CM1 single 1.089 0.010 0.989 0.005 -R7U HM12 CM1 single 1.089 0.010 0.989 0.005 -R7U HM11 CM1 single 1.089 0.010 0.989 0.005 -R7U CNE CNF single 1.387 0.020 1.387 0.020 -R7U CND CNE double 1.390 0.020 1.390 0.020 -R7U CNF CNA double 1.387 0.020 1.387 0.020 -R7U HNF CNF single 1.082 0.013 0.975 0.010 -R7U CNA CNB single 1.387 0.020 1.387 0.020 -R7U OL5 CNA single 1.359 0.020 1.359 0.020 -R7U CNB CNC double 1.382 0.020 1.382 0.020 -R7U HNB CNB single 1.082 0.013 0.975 0.010 -R7U CNC CND single 1.381 0.020 1.381 0.020 -R7U HNC CNC single 1.082 0.013 0.975 0.010 -R7U HND CND single 1.082 0.013 0.975 0.010 -R7U CL4 OL5 single 1.429 0.020 1.429 0.020 -R7U CL3 CL4 single 1.530 0.020 1.530 0.020 -R7U HL71 CL4 single 1.089 0.010 0.989 0.005 -R7U HL72 CL4 single 1.089 0.010 0.989 0.005 -R7U CL2 CL3 single 1.529 0.020 1.529 0.020 -R7U HL61 CL3 single 1.089 0.010 0.989 0.005 -R7U HL62 CL3 single 1.089 0.010 0.989 0.005 -R7U CL1 CL2 single 1.530 0.020 1.530 0.020 -R7U HL51 CL2 single 1.089 0.010 0.989 0.005 -R7U HL52 CL2 single 1.089 0.010 0.989 0.005 -R7U CL0 CL1 single 1.530 0.020 1.530 0.020 -R7U HL41 CL1 single 1.089 0.010 0.989 0.005 -R7U HL42 CL1 single 1.089 0.010 0.989 0.005 -R7U CAK CAJ single 1.459 0.020 1.459 0.020 -R7U CAK CAB single 1.470 0.020 1.470 0.020 -R7U CAK CA0 double 1.389 0.020 1.389 0.020 -R7U CAJ CAI double 1.355 0.020 1.355 0.020 -R7U HAJ CAJ single 1.082 0.013 0.975 0.010 -R7U CAB CAC double 1.322 0.020 1.322 0.020 -R7U CAB NAA single 1.400 0.020 1.400 0.020 -R7U CAC CAH single 1.468 0.020 1.468 0.020 -R7U CAC NAD single 1.394 0.020 1.394 0.020 -R7U CAI CAH single 1.457 0.020 1.457 0.020 -R7U CAH CAG double 1.388 0.020 1.388 0.020 -R7U CAM CA0 single 1.410 0.020 1.410 0.020 -R7U CA0 CL6 single 1.505 0.020 1.505 0.020 -R7U HAI CAI single 1.082 0.013 0.975 0.010 -R7U CAG CAF single 1.410 0.020 1.410 0.020 -R7U HAG CAG single 1.082 0.013 0.975 0.010 -R7U CAF CAE double 1.347 0.020 1.347 0.020 -R7U HAF CAF single 1.082 0.013 0.975 0.010 -R7U CAE NAD single 1.388 0.020 1.388 0.020 -R7U HAE CAE single 1.082 0.013 0.975 0.010 -R7U NAD RU single 2.038 0.020 2.038 0.020 -R7U NAA CAN single 1.385 0.020 1.385 0.020 -R7U RU NAA single 2.035 0.020 2.035 0.020 -R7U CAN CAM double 1.347 0.020 1.347 0.020 -R7U HAN CAN single 1.082 0.013 0.975 0.010 -R7U HAM CAM single 1.082 0.013 0.975 0.010 -R7U RU NCL single 2.116 0.020 2.116 0.020 -R7U NCA RU single 2.102 0.020 2.102 0.020 -R7U RU NBL single 2.124 0.020 2.124 0.020 -R7U NBA RU single 2.117 0.020 2.117 0.020 -R7U NCL CCK single 1.451 0.020 1.451 0.020 -R7U NCL CCG single 1.493 0.020 1.493 0.020 -R7U CCK CCJ single 1.538 0.020 1.538 0.020 -R7U HCB CCK single 1.089 0.010 0.989 0.005 -R7U HCK1 CCK single 1.089 0.010 0.989 0.005 -R7U CCJ CCI single 1.531 0.020 1.531 0.020 -R7U HCC CCJ single 1.089 0.010 0.989 0.005 -R7U HCJ1 CCJ single 1.089 0.010 0.989 0.005 -R7U CCI CCH double 1.539 0.020 1.539 0.020 -R7U HCD CCI single 1.082 0.013 0.975 0.010 -R7U CCH CCG single 1.521 0.020 1.521 0.020 -R7U CCG CCF single 1.508 0.020 1.508 0.020 -R7U HCG CCG single 1.089 0.010 0.989 0.005 -R7U HCE CCH single 1.082 0.013 0.975 0.010 -R7U CCF CCE single 1.523 0.020 1.523 0.020 -R7U CCF NCA single 1.473 0.020 1.473 0.020 -R7U HCF CCF single 1.089 0.010 0.989 0.005 -R7U CCE CCD single 1.544 0.020 1.544 0.020 -R7U HCH CCE single 1.089 0.010 0.989 0.005 -R7U HCE1 CCE single 1.089 0.010 0.989 0.005 -R7U CCD CCC single 1.536 0.020 1.536 0.020 -R7U HCI CCD single 1.089 0.010 0.989 0.005 -R7U HCD1 CCD single 1.089 0.010 0.989 0.005 -R7U CCC CCB single 1.549 0.020 1.549 0.020 -R7U HCJ CCC single 1.089 0.010 0.989 0.005 -R7U HCC1 CCC single 1.089 0.010 0.989 0.005 -R7U CCB NCA single 1.443 0.020 1.443 0.020 -R7U HCK CCB single 1.089 0.010 0.989 0.005 -R7U HCB1 CCB single 1.089 0.010 0.989 0.005 -R7U NBL CBK single 1.441 0.020 1.441 0.020 -R7U NBL CBG single 1.483 0.020 1.483 0.020 -R7U CBK CBJ single 1.533 0.020 1.533 0.020 -R7U HBB CBK single 1.089 0.010 0.989 0.005 -R7U HBK1 CBK single 1.089 0.010 0.989 0.005 -R7U CL5 CL0 single 1.529 0.020 1.529 0.020 -R7U HL31 CL0 single 1.089 0.010 0.989 0.005 -R7U HL32 CL0 single 1.089 0.010 0.989 0.005 -R7U CBJ CBI single 1.529 0.020 1.529 0.020 -R7U HBC CBJ single 1.089 0.010 0.989 0.005 -R7U HBJ1 CBJ single 1.089 0.010 0.989 0.005 -R7U CBI CBH single 1.544 0.020 1.544 0.020 -R7U HBD CBI single 1.089 0.010 0.989 0.005 -R7U HBI1 CBI single 1.089 0.010 0.989 0.005 -R7U CL6 CL5 single 1.530 0.020 1.530 0.020 -R7U HL11 CL6 single 1.089 0.010 0.989 0.005 -R7U HL12 CL6 single 1.089 0.010 0.989 0.005 -R7U HL21 CL5 single 1.089 0.010 0.989 0.005 -R7U HL22 CL5 single 1.089 0.010 0.989 0.005 -R7U CBH CBG single 1.520 0.020 1.520 0.020 -R7U CBG CBF single 1.499 0.020 1.499 0.020 -R7U HBG CBG single 1.089 0.010 0.989 0.005 -R7U HBE CBH single 1.089 0.010 0.989 0.005 -R7U HBH1 CBH single 1.089 0.010 0.989 0.005 -R7U CBF CBE single 1.508 0.020 1.508 0.020 -R7U CBF NBA single 1.486 0.020 1.486 0.020 -R7U HBF CBF single 1.089 0.010 0.989 0.005 -R7U CBE CBD single 1.326 0.020 1.326 0.020 -R7U HBH CBE single 1.089 0.010 0.989 0.005 -R7U CBD CBC single 1.503 0.020 1.503 0.020 -R7U HBI CBD single 1.089 0.010 0.989 0.005 -R7U CBC CBB single 1.530 0.020 1.530 0.020 -R7U HBJ CBC single 1.089 0.010 0.989 0.005 -R7U HBC1 CBC single 1.089 0.010 0.989 0.005 -R7U CBB NBA single 1.440 0.020 1.440 0.020 -R7U HBK CBB single 1.089 0.010 0.989 0.005 -R7U HBB1 CBB single 1.089 0.010 0.989 0.005 -R7U HBE0 CBE single 1.089 0.010 0.989 0.005 -R7U HBD0 CBD single 1.089 0.010 0.989 0.005 +R7U NAD RU SINGLE n 2.07 0.06 2.07 0.06 +R7U NAA RU SINGLE n 2.07 0.06 2.07 0.06 +R7U RU NCL SINGLE n 2.07 0.06 2.07 0.06 +R7U RU NCA SINGLE n 2.07 0.06 2.07 0.06 +R7U RU NBL SINGLE n 2.07 0.06 2.07 0.06 +R7U RU NBA SINGLE n 2.07 0.06 2.07 0.06 +R7U CM2 NNG SINGLE n 1.448 0.0137 1.448 0.0137 +R7U NNG CM1 SINGLE n 1.448 0.0137 1.448 0.0137 +R7U NNG CNE SINGLE n 1.373 0.0114 1.373 0.0114 +R7U CNE CNF DOUBLE y 1.405 0.0100 1.405 0.0100 +R7U CNE CND SINGLE y 1.405 0.0126 1.405 0.0126 +R7U CNF CNA SINGLE y 1.389 0.0100 1.389 0.0100 +R7U CNA CNB DOUBLE y 1.385 0.0121 1.385 0.0121 +R7U CNA OL5 SINGLE n 1.372 0.0112 1.372 0.0112 +R7U CNB CNC SINGLE y 1.379 0.0110 1.379 0.0110 +R7U CNC CND DOUBLE y 1.384 0.0100 1.384 0.0100 +R7U OL5 CL4 SINGLE n 1.439 0.0123 1.439 0.0123 +R7U CL4 CL3 SINGLE n 1.504 0.0190 1.504 0.0190 +R7U CL3 CL2 SINGLE n 1.526 0.0107 1.526 0.0107 +R7U CL2 CL1 SINGLE n 1.523 0.0122 1.523 0.0122 +R7U CL1 CL0 SINGLE n 1.523 0.0122 1.523 0.0122 +R7U CAK CAJ SINGLE y 1.432 0.0169 1.432 0.0169 +R7U CAK CAB SINGLE y 1.398 0.0113 1.398 0.0113 +R7U CAK CA0 DOUBLE n 1.429 0.0200 1.429 0.0200 +R7U CAJ CAI DOUBLE y 1.344 0.0164 1.344 0.0164 +R7U CAB CAC DOUBLE y 1.407 0.0200 1.407 0.0200 +R7U CAB NAA SINGLE n 1.368 0.0200 1.368 0.0200 +R7U CAC CAH SINGLE y 1.404 0.0146 1.404 0.0146 +R7U CAC NAD SINGLE n 1.368 0.0200 1.368 0.0200 +R7U CAH CAI SINGLE y 1.431 0.0129 1.431 0.0129 +R7U CAH CAG DOUBLE n 1.403 0.0133 1.403 0.0133 +R7U CA0 CAM SINGLE n 1.388 0.0156 1.388 0.0156 +R7U CA0 CL6 SINGLE n 1.505 0.0170 1.505 0.0170 +R7U CAG CAF SINGLE n 1.360 0.0140 1.360 0.0140 +R7U CAF CAE DOUBLE n 1.400 0.0114 1.400 0.0114 +R7U CAE NAD SINGLE n 1.320 0.0152 1.320 0.0152 +R7U NAA CAN SINGLE n 1.320 0.0152 1.320 0.0152 +R7U CAN CAM DOUBLE n 1.400 0.0114 1.400 0.0114 +R7U NCL CCK SINGLE n 1.447 0.0200 1.447 0.0200 +R7U NCL CCG SINGLE n 1.467 0.0200 1.467 0.0200 +R7U CCK CCJ SINGLE n 1.507 0.0128 1.507 0.0128 +R7U CCJ CCI SINGLE n 1.457 0.0200 1.457 0.0200 +R7U CCI CCH DOUBLE n 1.321 0.0100 1.321 0.0100 +R7U CCG CCH SINGLE n 1.495 0.0100 1.495 0.0100 +R7U CCG CCF SINGLE n 1.532 0.0131 1.532 0.0131 +R7U CCF CCE SINGLE n 1.513 0.0111 1.513 0.0111 +R7U CCF NCA SINGLE n 1.467 0.0200 1.467 0.0200 +R7U CCE CCD SINGLE n 1.524 0.0198 1.524 0.0198 +R7U CCD CCC SINGLE n 1.518 0.0119 1.518 0.0119 +R7U CCC CCB SINGLE n 1.501 0.0100 1.501 0.0100 +R7U CCB NCA SINGLE n 1.463 0.0200 1.463 0.0200 +R7U NBL CBK SINGLE n 1.463 0.0200 1.463 0.0200 +R7U NBL CBG SINGLE n 1.467 0.0200 1.467 0.0200 +R7U CBK CBJ SINGLE n 1.501 0.0100 1.501 0.0100 +R7U CL0 CL5 SINGLE n 1.525 0.0100 1.525 0.0100 +R7U CBJ CBI SINGLE n 1.518 0.0119 1.518 0.0119 +R7U CBI CBH SINGLE n 1.524 0.0198 1.524 0.0198 +R7U CL6 CL5 SINGLE n 1.522 0.0200 1.522 0.0200 +R7U CBG CBH SINGLE n 1.513 0.0111 1.513 0.0111 +R7U CBG CBF SINGLE n 1.536 0.0170 1.536 0.0170 +R7U CBF CBE SINGLE n 1.513 0.0111 1.513 0.0111 +R7U CBF NBA SINGLE n 1.467 0.0200 1.467 0.0200 +R7U CBE CBD SINGLE n 1.524 0.0198 1.524 0.0198 +R7U CBD CBC SINGLE n 1.518 0.0119 1.518 0.0119 +R7U CBC CBB SINGLE n 1.501 0.0100 1.501 0.0100 +R7U CBB NBA SINGLE n 1.463 0.0200 1.463 0.0200 +R7U CM2 HM23 SINGLE n 1.092 0.0100 0.973 0.0189 +R7U CM2 HM22 SINGLE n 1.092 0.0100 0.973 0.0189 +R7U CM2 HM21 SINGLE n 1.092 0.0100 0.973 0.0189 +R7U CM1 HM13 SINGLE n 1.092 0.0100 0.973 0.0189 +R7U CM1 HM12 SINGLE n 1.092 0.0100 0.973 0.0189 +R7U CM1 HM11 SINGLE n 1.092 0.0100 0.973 0.0189 +R7U CNF HNF SINGLE n 1.085 0.0150 0.941 0.0160 +R7U CNB HNB SINGLE n 1.085 0.0150 0.945 0.0200 +R7U CNC HNC SINGLE n 1.085 0.0150 0.941 0.0137 +R7U CND HND SINGLE n 1.085 0.0150 0.942 0.0189 +R7U CL4 HL71 SINGLE n 1.092 0.0100 0.983 0.0200 +R7U CL4 HL72 SINGLE n 1.092 0.0100 0.983 0.0200 +R7U CL3 HL61 SINGLE n 1.092 0.0100 0.982 0.0161 +R7U CL3 HL62 SINGLE n 1.092 0.0100 0.982 0.0161 +R7U CL2 HL51 SINGLE n 1.092 0.0100 0.982 0.0163 +R7U CL2 HL52 SINGLE n 1.092 0.0100 0.982 0.0163 +R7U CL1 HL41 SINGLE n 1.092 0.0100 0.982 0.0163 +R7U CL1 HL42 SINGLE n 1.092 0.0100 0.982 0.0163 +R7U CAJ HAJ SINGLE n 1.085 0.0150 0.938 0.0161 +R7U CAI HAI SINGLE n 1.085 0.0150 0.938 0.0161 +R7U CAG HAG SINGLE n 1.085 0.0150 0.939 0.0163 +R7U CAF HAF SINGLE n 1.085 0.0150 0.938 0.0165 +R7U CAE HAE SINGLE n 1.085 0.0150 0.941 0.0103 +R7U CAN HAN SINGLE n 1.085 0.0150 0.941 0.0103 +R7U CAM HAM SINGLE n 1.085 0.0150 0.942 0.0100 +R7U CCK HCB SINGLE n 1.092 0.0100 0.977 0.0200 +R7U CCK HCK1 SINGLE n 1.092 0.0100 0.977 0.0200 +R7U CCJ HCC SINGLE n 1.092 0.0100 0.977 0.0200 +R7U CCJ HCJ1 SINGLE n 1.092 0.0100 0.977 0.0200 +R7U CCI HCD SINGLE n 1.085 0.0150 0.947 0.0200 +R7U CCG HCG SINGLE n 1.092 0.0100 0.988 0.0200 +R7U CCH HCE SINGLE n 1.085 0.0150 0.948 0.0129 +R7U CCF HCF SINGLE n 1.092 0.0100 0.987 0.0177 +R7U CCE HCH SINGLE n 1.092 0.0100 0.984 0.0100 +R7U CCE HCE1 SINGLE n 1.092 0.0100 0.984 0.0100 +R7U CCD HCI SINGLE n 1.092 0.0100 0.982 0.0118 +R7U CCD HCD1 SINGLE n 1.092 0.0100 0.982 0.0118 +R7U CCC HCJ SINGLE n 1.092 0.0100 0.955 0.0164 +R7U CCC HCC1 SINGLE n 1.092 0.0100 0.955 0.0164 +R7U CCB HCK SINGLE n 1.092 0.0100 0.957 0.0111 +R7U CCB HCB1 SINGLE n 1.092 0.0100 0.957 0.0111 +R7U CBK HBB SINGLE n 1.092 0.0100 0.957 0.0111 +R7U CBK HBK1 SINGLE n 1.092 0.0100 0.957 0.0111 +R7U CL0 HL31 SINGLE n 1.092 0.0100 0.982 0.0163 +R7U CL0 HL32 SINGLE n 1.092 0.0100 0.982 0.0163 +R7U CBJ HBC SINGLE n 1.092 0.0100 0.955 0.0164 +R7U CBJ HBJ1 SINGLE n 1.092 0.0100 0.955 0.0164 +R7U CBI HBD SINGLE n 1.092 0.0100 0.982 0.0118 +R7U CBI HBI1 SINGLE n 1.092 0.0100 0.982 0.0118 +R7U CL6 HL11 SINGLE n 1.092 0.0100 0.984 0.0103 +R7U CL6 HL12 SINGLE n 1.092 0.0100 0.984 0.0103 +R7U CL5 HL21 SINGLE n 1.092 0.0100 0.982 0.0161 +R7U CL5 HL22 SINGLE n 1.092 0.0100 0.982 0.0161 +R7U CBG HBG SINGLE n 1.092 0.0100 0.987 0.0177 +R7U CBH HBE SINGLE n 1.092 0.0100 0.984 0.0100 +R7U CBH HBH1 SINGLE n 1.092 0.0100 0.984 0.0100 +R7U CBF HBF SINGLE n 1.092 0.0100 0.987 0.0177 +R7U CBE HBH SINGLE n 1.092 0.0100 0.984 0.0100 +R7U CBE HBE1 SINGLE n 1.092 0.0100 0.984 0.0100 +R7U CBD HBI SINGLE n 1.092 0.0100 0.982 0.0118 +R7U CBD HBD1 SINGLE n 1.092 0.0100 0.982 0.0118 +R7U CBC HBJ SINGLE n 1.092 0.0100 0.955 0.0164 +R7U CBC HBC1 SINGLE n 1.092 0.0100 0.955 0.0164 +R7U CBB HBK SINGLE n 1.092 0.0100 0.957 0.0111 +R7U CBB HBB1 SINGLE n 1.092 0.0100 0.957 0.0111 loop_ _chem_comp_angle.comp_id @@ -428,265 +555,265 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -R7U HM13 CM1 HM12 109.472 3.000 -R7U HM13 CM1 HM11 109.469 3.000 -R7U HM12 CM1 HM11 109.441 3.000 -R7U HM13 CM1 NNG 109.479 3.000 -R7U HM12 CM1 NNG 109.488 3.000 -R7U HM11 CM1 NNG 109.479 3.000 -R7U CM1 NNG CM2 120.005 3.000 -R7U CM1 NNG CNE 120.000 3.000 -R7U CM2 NNG CNE 119.996 3.000 -R7U NNG CM2 HM21 109.483 3.000 -R7U NNG CM2 HM22 109.440 3.000 -R7U NNG CM2 HM23 109.463 3.000 -R7U HM21 CM2 HM22 109.503 3.000 -R7U HM21 CM2 HM23 109.443 3.000 -R7U HM22 CM2 HM23 109.495 3.000 -R7U NNG CNE CND 120.048 3.000 -R7U NNG CNE CNF 120.015 3.000 -R7U CND CNE CNF 119.936 3.000 -R7U CNE CND HND 119.956 3.000 -R7U CNE CND CNC 120.012 3.000 -R7U HND CND CNC 120.032 3.000 -R7U CND CNC HNC 119.917 3.000 -R7U CND CNC CNB 120.141 3.000 -R7U HNC CNC CNB 119.943 3.000 -R7U CNC CNB HNB 119.938 3.000 -R7U CNC CNB CNA 120.103 3.000 -R7U HNB CNB CNA 119.959 3.000 -R7U CNB CNA CNF 119.948 3.000 -R7U CNB CNA OL5 120.021 3.000 -R7U CNF CNA OL5 120.030 3.000 -R7U CNA CNF HNF 119.997 3.000 -R7U CNA CNF CNE 119.858 3.000 -R7U HNF CNF CNE 120.143 3.000 -R7U CNA OL5 CL4 106.794 3.000 -R7U OL5 CL4 HL71 109.452 3.000 -R7U OL5 CL4 HL72 109.457 3.000 -R7U OL5 CL4 CL3 109.482 3.000 -R7U HL71 CL4 HL72 109.482 3.000 -R7U HL71 CL4 CL3 109.503 3.000 -R7U HL72 CL4 CL3 109.452 3.000 -R7U CL4 CL3 HL61 109.454 3.000 -R7U CL4 CL3 HL62 109.420 3.000 -R7U CL4 CL3 CL2 109.481 3.000 -R7U HL61 CL3 HL62 109.449 3.000 -R7U HL61 CL3 CL2 109.514 3.000 -R7U HL62 CL3 CL2 109.509 3.000 -R7U CL3 CL2 HL51 109.514 3.000 -R7U CL3 CL2 HL52 109.435 3.000 -R7U CL3 CL2 CL1 109.481 3.000 -R7U HL51 CL2 HL52 109.491 3.000 -R7U HL51 CL2 CL1 109.454 3.000 -R7U HL52 CL2 CL1 109.452 3.000 -R7U CL2 CL1 HL41 109.454 3.000 -R7U CL2 CL1 HL42 109.452 3.000 -R7U CL2 CL1 CL0 109.495 3.000 -R7U HL41 CL1 HL42 109.491 3.000 -R7U HL41 CL1 CL0 109.479 3.000 -R7U HL42 CL1 CL0 109.456 3.000 -R7U CL1 CL0 HL31 109.439 3.000 -R7U CL1 CL0 HL32 109.452 3.000 -R7U CL1 CL0 CL5 109.462 3.000 -R7U HL31 CL0 HL32 109.479 3.000 -R7U HL31 CL0 CL5 109.492 3.000 -R7U HL32 CL0 CL5 109.502 3.000 -R7U CL0 CL5 HL21 109.492 3.000 -R7U CL0 CL5 HL22 109.502 3.000 -R7U CL0 CL5 CL6 109.462 3.000 -R7U HL21 CL5 HL22 109.479 3.000 -R7U HL21 CL5 CL6 109.439 3.000 -R7U HL22 CL5 CL6 109.452 3.000 -R7U CL5 CL6 HL11 109.439 3.000 -R7U CL5 CL6 HL12 109.456 3.000 -R7U CL5 CL6 CA0 109.490 3.000 -R7U HL11 CL6 HL12 109.482 3.000 -R7U HL11 CL6 CA0 109.496 3.000 -R7U HL12 CL6 CA0 109.465 3.000 -R7U CL6 CA0 CAK 121.210 3.000 -R7U CL6 CA0 CAM 119.601 3.000 -R7U CAK CA0 CAM 119.174 3.000 -R7U CA0 CAK CAJ 122.428 3.000 -R7U CA0 CAK CAB 118.093 3.000 -R7U CAJ CAK CAB 119.479 3.000 -R7U CA0 CAM HAM 119.271 3.000 -R7U CA0 CAM CAN 121.836 3.000 -R7U HAM CAM CAN 118.893 3.000 -R7U CAM CAN HAN 117.029 3.000 -R7U CAM CAN NAA 121.971 3.000 -R7U HAN CAN NAA 120.890 3.000 -R7U CAN NAA CAB 118.405 3.000 -R7U CAN NAA RU 133.514 3.000 -R7U CAB NAA RU 108.079 3.000 -R7U NAA CAB CAK 120.060 3.000 -R7U NAA CAB CAC 119.765 3.000 -R7U CAK CAB CAC 120.172 3.000 -R7U NAA RU NBA 94.296 3.000 -R7U NAA RU NCA 90.958 3.000 -R7U NAA RU NAD 83.517 3.000 -R7U NAA RU NCL 96.175 3.000 -R7U NAA RU NBL 166.559 3.000 -R7U NBA RU NCA 174.493 3.000 -R7U NBA RU NAD 90.562 3.000 -R7U NCA RU NAD 91.670 3.000 -R7U NCL RU NBL 91.988 3.000 -R7U NBA RU NCL 95.026 3.000 -R7U NCA RU NCL 82.753 3.000 -R7U NAD RU NCL 174.411 3.000 -R7U NBA RU NBL 74.310 3.000 -R7U NCA RU NBL 100.676 3.000 -R7U NAD RU NBL 89.387 3.000 -R7U RU NBA CBB 112.065 3.000 -R7U RU NBA CBF 106.074 3.000 -R7U CBB NBA CBF 107.830 3.000 -R7U NBA CBB HBK 109.105 3.000 -R7U NBA CBB HBB1 111.516 3.000 -R7U NBA CBB CBC 111.504 3.000 -R7U HBK CBB HBB1 107.519 3.000 -R7U HBK CBB CBC 107.732 3.000 -R7U HBB1 CBB CBC 109.312 3.000 -R7U CBB CBC HBJ 108.610 3.000 -R7U CBB CBC HBC1 108.515 3.000 -R7U CBB CBC CBD 113.898 3.000 -R7U HBJ CBC HBC1 108.553 3.000 -R7U HBJ CBC CBD 108.668 3.000 -R7U HBC1 CBC CBD 108.481 3.000 -R7U CBC CBD HBI 119.832 3.000 -R7U CBC CBD HBD0 109.470 3.000 -R7U CBC CBD CBE 119.751 3.000 -R7U HBI CBD HBD0 107.900 3.000 -R7U HBI CBD CBE 120.418 3.000 -R7U HBD0 CBD CBE 109.470 3.000 -R7U CBD CBE HBE0 109.470 3.000 -R7U CBD CBE HBH 124.481 3.000 -R7U CBD CBE CBF 112.207 3.000 -R7U HBE0 CBE HBH 107.900 3.000 -R7U HBE0 CBE CBF 109.470 3.000 -R7U HBH CBE CBF 123.313 3.000 -R7U NBA CBF HBF 111.363 3.000 -R7U NBA CBF CBG 110.655 3.000 -R7U NBA CBF CBE 104.268 3.000 -R7U HBF CBF CBG 106.795 3.000 -R7U HBF CBF CBE 106.712 3.000 -R7U CBG CBF CBE 117.037 3.000 -R7U CBF CBG HBG 105.597 3.000 -R7U CBF CBG CBH 116.791 3.000 -R7U CBF CBG NBL 111.175 3.000 -R7U HBG CBG CBH 106.134 3.000 -R7U HBG CBG NBL 106.808 3.000 -R7U CBH CBG NBL 109.671 3.000 -R7U CBG CBH HBE 109.991 3.000 -R7U CBG CBH HBH1 109.824 3.000 -R7U CBG CBH CBI 104.671 3.000 -R7U HBE CBH HBH1 111.847 3.000 -R7U HBE CBH CBI 110.222 3.000 -R7U HBH1 CBH CBI 110.045 3.000 -R7U CBH CBI HBD 109.699 3.000 -R7U CBH CBI HBI1 109.651 3.000 -R7U CBH CBI CBJ 107.791 3.000 -R7U HBD CBI HBI1 110.133 3.000 -R7U HBD CBI CBJ 109.806 3.000 -R7U HBI1 CBI CBJ 109.723 3.000 -R7U CBI CBJ HBC 109.002 3.000 -R7U CBI CBJ HBJ1 109.034 3.000 -R7U CBI CBJ CBK 112.365 3.000 -R7U HBC CBJ HBJ1 108.327 3.000 -R7U HBC CBJ CBK 109.008 3.000 -R7U HBJ1 CBJ CBK 109.024 3.000 -R7U CBJ CBK HBK1 109.883 3.000 -R7U CBJ CBK HBB 105.034 3.000 -R7U CBJ CBK NBL 112.346 3.000 -R7U HBK1 CBK HBB 110.357 3.000 -R7U HBK1 CBK NBL 111.799 3.000 -R7U HBB CBK NBL 107.171 3.000 -R7U CBG NBL RU 104.047 3.000 -R7U CBG NBL CBK 108.207 3.000 -R7U RU NBL CBK 111.785 3.000 -R7U RU NCA CCB 114.819 3.000 -R7U RU NCA CCF 108.337 3.000 -R7U CCB NCA CCF 105.977 3.000 -R7U NCA CCB HCK 112.763 3.000 -R7U NCA CCB HCB1 109.996 3.000 -R7U NCA CCB CCC 106.710 3.000 -R7U HCK CCB HCB1 112.342 3.000 -R7U HCK CCB CCC 110.086 3.000 -R7U HCB1 CCB CCC 104.470 3.000 -R7U CCB CCC HCJ 109.008 3.000 -R7U CCB CCC HCC1 109.101 3.000 -R7U CCB CCC CCD 108.939 3.000 -R7U HCJ CCC HCC1 110.730 3.000 -R7U HCJ CCC CCD 109.399 3.000 -R7U HCC1 CCC CCD 109.635 3.000 -R7U CCC CCD HCI 109.310 3.000 -R7U CCC CCD HCD1 109.231 3.000 -R7U CCC CCD CCE 108.931 3.000 -R7U HCI CCD HCD1 109.988 3.000 -R7U HCI CCD CCE 109.672 3.000 -R7U HCD1 CCD CCE 109.689 3.000 -R7U CCD CCE HCE1 110.042 3.000 -R7U CCD CCE HCH 110.242 3.000 -R7U CCD CCE CCF 105.701 3.000 -R7U HCE1 CCE HCH 111.590 3.000 -R7U HCE1 CCE CCF 109.498 3.000 -R7U HCH CCE CCF 109.595 3.000 -R7U NCA CCF HCF 108.038 3.000 -R7U NCA CCF CCG 110.452 3.000 -R7U NCA CCF CCE 107.662 3.000 -R7U HCF CCF CCG 106.855 3.000 -R7U HCF CCF CCE 106.569 3.000 -R7U CCG CCF CCE 116.898 3.000 -R7U CCF CCG HCG 108.265 3.000 -R7U CCF CCG CCH 114.348 3.000 -R7U CCF CCG NCL 106.629 3.000 -R7U HCG CCG CCH 108.862 3.000 -R7U HCG CCG NCL 109.662 3.000 -R7U CCH CCG NCL 109.000 3.000 -R7U CCG CCH HCE 109.990 3.000 -R7U CCG CCH CCI 106.724 3.000 -R7U HCE CCH CCI 109.589 3.000 -R7U CCH CCI HCD 109.469 3.000 -R7U CCH CCI CCJ 108.292 3.000 -R7U HCD CCI CCJ 109.573 3.000 -R7U CCI CCJ HCC 109.384 3.000 -R7U CCI CCJ HCJ1 109.487 3.000 -R7U CCI CCJ CCK 110.205 3.000 -R7U HCC CCJ HCJ1 109.560 3.000 -R7U HCC CCJ CCK 109.030 3.000 -R7U HCJ1 CCJ CCK 109.159 3.000 -R7U CCJ CCK HCK1 107.649 3.000 -R7U CCJ CCK HCB 108.612 3.000 -R7U CCJ CCK NCL 109.964 3.000 -R7U HCK1 CCK HCB 107.245 3.000 -R7U HCK1 CCK NCL 111.656 3.000 -R7U HCB CCK NCL 111.567 3.000 -R7U CCG NCL RU 105.102 3.000 -R7U CCG NCL CCK 106.109 3.000 -R7U RU NCL CCK 110.929 3.000 -R7U RU NAD CAC 108.185 3.000 -R7U RU NAD CAE 132.007 3.000 -R7U CAC NAD CAE 119.804 3.000 -R7U NAD CAC CAB 119.918 3.000 -R7U NAD CAC CAH 119.219 3.000 -R7U CAB CAC CAH 120.858 3.000 -R7U NAD CAE HAE 119.421 3.000 -R7U NAD CAE CAF 121.336 3.000 -R7U HAE CAE CAF 119.243 3.000 -R7U CAE CAF HAF 119.065 3.000 -R7U CAE CAF CAG 121.661 3.000 -R7U HAF CAF CAG 119.273 3.000 -R7U CAF CAG HAG 120.169 3.000 -R7U CAF CAG CAH 119.553 3.000 -R7U HAG CAG CAH 120.278 3.000 -R7U CAG CAH CAI 122.275 3.000 -R7U CAG CAH CAC 118.368 3.000 -R7U CAI CAH CAC 119.357 3.000 -R7U CAH CAI HAI 120.146 3.000 -R7U CAH CAI CAJ 119.924 3.000 -R7U HAI CAI CAJ 119.930 3.000 -R7U CAI CAJ HAJ 118.937 3.000 -R7U CAI CAJ CAK 120.142 3.000 -R7U HAJ CAJ CAK 120.921 3.000 +R7U RU NAD CAC 120.8630 5.0 +R7U RU NAD CAE 120.8630 5.0 +R7U RU NAA CAB 120.7070 5.0 +R7U RU NAA CAN 120.7070 5.0 +R7U RU NCL CCK 109.47 5.0 +R7U RU NCL CCG 109.47 5.0 +R7U RU NCA CCF 109.47 5.0 +R7U RU NCA CCB 109.47 5.0 +R7U RU NBL CBK 109.47 5.0 +R7U RU NBL CBG 109.47 5.0 +R7U RU NBA CBF 109.47 5.0 +R7U RU NBA CBB 109.47 5.0 +R7U NNG CM2 HM23 109.603 1.50 +R7U NNG CM2 HM22 109.603 1.50 +R7U NNG CM2 HM21 109.603 1.50 +R7U HM23 CM2 HM22 109.349 2.63 +R7U HM23 CM2 HM21 109.349 2.63 +R7U HM22 CM2 HM21 109.349 2.63 +R7U CM2 NNG CM1 117.772 3.00 +R7U CM2 NNG CNE 121.114 1.50 +R7U CM1 NNG CNE 121.114 1.50 +R7U NNG CM1 HM13 109.603 1.50 +R7U NNG CM1 HM12 109.603 1.50 +R7U NNG CM1 HM11 109.603 1.50 +R7U HM13 CM1 HM12 109.349 2.63 +R7U HM13 CM1 HM11 109.349 2.63 +R7U HM12 CM1 HM11 109.349 2.63 +R7U NNG CNE CNF 120.863 1.50 +R7U NNG CNE CND 121.345 1.50 +R7U CNF CNE CND 117.792 1.50 +R7U CNE CNF CNA 120.025 1.50 +R7U CNE CNF HNF 119.499 1.50 +R7U CNA CNF HNF 120.476 1.50 +R7U CNF CNA CNB 120.701 1.50 +R7U CNF CNA OL5 118.898 3.00 +R7U CNB CNA OL5 120.402 3.00 +R7U CNA CNB CNC 119.561 1.50 +R7U CNA CNB HNB 120.159 1.50 +R7U CNC CNB HNB 120.280 1.50 +R7U CNB CNC CND 121.431 1.50 +R7U CNB CNC HNC 119.241 1.50 +R7U CND CNC HNC 119.328 1.50 +R7U CNE CND CNC 120.490 1.50 +R7U CNE CND HND 119.529 1.50 +R7U CNC CND HND 119.981 1.50 +R7U CNA OL5 CL4 118.039 1.50 +R7U OL5 CL4 CL3 108.096 3.00 +R7U OL5 CL4 HL71 109.949 1.50 +R7U OL5 CL4 HL72 109.949 1.50 +R7U CL3 CL4 HL71 110.112 1.50 +R7U CL3 CL4 HL72 110.112 1.50 +R7U HL71 CL4 HL72 108.429 1.50 +R7U CL4 CL3 CL2 113.160 3.00 +R7U CL4 CL3 HL61 108.920 1.50 +R7U CL4 CL3 HL62 108.920 1.50 +R7U CL2 CL3 HL61 108.918 1.50 +R7U CL2 CL3 HL62 108.918 1.50 +R7U HL61 CL3 HL62 107.780 1.50 +R7U CL3 CL2 CL1 113.373 3.00 +R7U CL3 CL2 HL51 108.850 1.50 +R7U CL3 CL2 HL52 108.850 1.50 +R7U CL1 CL2 HL51 108.648 1.50 +R7U CL1 CL2 HL52 108.648 1.50 +R7U HL51 CL2 HL52 107.566 1.82 +R7U CL2 CL1 CL0 114.444 3.00 +R7U CL2 CL1 HL41 108.648 1.50 +R7U CL2 CL1 HL42 108.648 1.50 +R7U CL0 CL1 HL41 108.648 1.50 +R7U CL0 CL1 HL42 108.648 1.50 +R7U HL41 CL1 HL42 107.566 1.82 +R7U CAJ CAK CAB 118.845 1.90 +R7U CAJ CAK CA0 121.569 1.59 +R7U CAB CAK CA0 119.586 1.84 +R7U CAK CAJ CAI 121.597 1.50 +R7U CAK CAJ HAJ 118.931 1.50 +R7U CAI CAJ HAJ 119.472 1.50 +R7U CAK CAB CAC 119.919 1.50 +R7U CAK CAB NAA 121.249 1.50 +R7U CAC CAB NAA 118.831 1.50 +R7U CAB CAC CAH 119.919 1.50 +R7U CAB CAC NAD 119.143 1.50 +R7U CAH CAC NAD 120.938 1.50 +R7U CAC CAH CAI 118.845 1.90 +R7U CAC CAH CAG 119.392 3.00 +R7U CAI CAH CAG 121.762 1.50 +R7U CAK CA0 CAM 118.724 1.50 +R7U CAK CA0 CL6 119.375 1.71 +R7U CAM CA0 CL6 121.901 3.00 +R7U CAJ CAI CAH 120.873 1.50 +R7U CAJ CAI HAI 119.676 1.50 +R7U CAH CAI HAI 119.451 1.50 +R7U CAH CAG CAF 119.673 1.50 +R7U CAH CAG HAG 120.113 1.50 +R7U CAF CAG HAG 120.214 1.50 +R7U CAG CAF CAE 120.231 3.00 +R7U CAG CAF HAF 119.970 1.50 +R7U CAE CAF HAF 119.799 1.50 +R7U CAF CAE NAD 121.492 3.00 +R7U CAF CAE HAE 119.078 1.50 +R7U NAD CAE HAE 119.430 1.50 +R7U CAC NAD CAE 118.274 1.84 +R7U CAB NAA CAN 118.586 1.84 +R7U NAA CAN CAM 121.804 3.00 +R7U NAA CAN HAN 119.274 1.50 +R7U CAM CAN HAN 118.922 1.50 +R7U CA0 CAM CAN 120.051 2.73 +R7U CA0 CAM HAM 119.613 1.50 +R7U CAN CAM HAM 120.336 1.50 +R7U CCK NCL CCG 111.133 2.52 +R7U NCL CCK CCJ 109.396 1.50 +R7U NCL CCK HCB 108.644 3.00 +R7U NCL CCK HCK1 108.644 3.00 +R7U CCJ CCK HCB 109.822 1.50 +R7U CCJ CCK HCK1 109.822 1.50 +R7U HCB CCK HCK1 108.110 1.50 +R7U CCK CCJ CCI 110.905 3.00 +R7U CCK CCJ HCC 109.796 1.50 +R7U CCK CCJ HCJ1 109.796 1.50 +R7U CCI CCJ HCC 109.138 2.11 +R7U CCI CCJ HCJ1 109.138 2.11 +R7U HCC CCJ HCJ1 107.785 1.50 +R7U CCJ CCI CCH 122.775 3.00 +R7U CCJ CCI HCD 118.914 1.50 +R7U CCH CCI HCD 118.311 3.00 +R7U NCL CCG CCH 113.561 3.00 +R7U NCL CCG CCF 109.378 3.00 +R7U NCL CCG HCG 108.335 2.43 +R7U CCH CCG CCF 111.831 3.00 +R7U CCH CCG HCG 108.545 2.95 +R7U CCF CCG HCG 108.654 1.87 +R7U CCI CCH CCG 122.933 2.58 +R7U CCI CCH HCE 118.761 3.00 +R7U CCG CCH HCE 118.306 2.82 +R7U CCG CCF CCE 112.583 3.00 +R7U CCG CCF NCA 109.378 3.00 +R7U CCG CCF HCF 109.196 1.50 +R7U CCE CCF NCA 111.943 3.00 +R7U CCE CCF HCF 108.939 1.69 +R7U NCA CCF HCF 108.335 2.43 +R7U CCF CCE CCD 111.291 3.00 +R7U CCF CCE HCH 109.153 1.50 +R7U CCF CCE HCE1 109.153 1.50 +R7U CCD CCE HCH 109.626 1.50 +R7U CCD CCE HCE1 109.626 1.50 +R7U HCH CCE HCE1 108.240 1.50 +R7U CCE CCD CCC 111.225 1.74 +R7U CCE CCD HCI 109.323 1.50 +R7U CCE CCD HCD1 109.323 1.50 +R7U CCC CCD HCI 109.593 1.50 +R7U CCC CCD HCD1 109.593 1.50 +R7U HCI CCD HCD1 108.037 1.50 +R7U CCD CCC CCB 110.773 2.04 +R7U CCD CCC HCJ 109.441 1.50 +R7U CCD CCC HCC1 109.441 1.50 +R7U CCB CCC HCJ 108.527 1.50 +R7U CCB CCC HCC1 108.527 1.50 +R7U HCJ CCC HCC1 107.996 1.76 +R7U CCC CCB NCA 111.177 1.81 +R7U CCC CCB HCK 109.642 1.50 +R7U CCC CCB HCB1 109.642 1.50 +R7U NCA CCB HCK 108.644 3.00 +R7U NCA CCB HCB1 108.644 3.00 +R7U HCK CCB HCB1 108.110 1.50 +R7U CCF NCA CCB 111.133 2.52 +R7U CBK NBL CBG 111.133 2.52 +R7U NBL CBK CBJ 111.177 1.81 +R7U NBL CBK HBB 108.644 3.00 +R7U NBL CBK HBK1 108.644 3.00 +R7U CBJ CBK HBB 109.642 1.50 +R7U CBJ CBK HBK1 109.642 1.50 +R7U HBB CBK HBK1 108.110 1.50 +R7U CL1 CL0 CL5 115.267 3.00 +R7U CL1 CL0 HL31 108.648 1.50 +R7U CL1 CL0 HL32 108.648 1.50 +R7U CL5 CL0 HL31 108.457 1.50 +R7U CL5 CL0 HL32 108.457 1.50 +R7U HL31 CL0 HL32 107.566 1.82 +R7U CBK CBJ CBI 110.773 2.04 +R7U CBK CBJ HBC 108.527 1.50 +R7U CBK CBJ HBJ1 108.527 1.50 +R7U CBI CBJ HBC 109.441 1.50 +R7U CBI CBJ HBJ1 109.441 1.50 +R7U HBC CBJ HBJ1 107.996 1.76 +R7U CBJ CBI CBH 111.225 1.74 +R7U CBJ CBI HBD 109.593 1.50 +R7U CBJ CBI HBI1 109.593 1.50 +R7U CBH CBI HBD 109.323 1.50 +R7U CBH CBI HBI1 109.323 1.50 +R7U HBD CBI HBI1 108.037 1.50 +R7U CA0 CL6 CL5 113.907 3.00 +R7U CA0 CL6 HL11 108.837 1.50 +R7U CA0 CL6 HL12 108.837 1.50 +R7U CL5 CL6 HL11 108.780 1.50 +R7U CL5 CL6 HL12 108.780 1.50 +R7U HL11 CL6 HL12 107.681 2.99 +R7U CL0 CL5 CL6 114.825 3.00 +R7U CL0 CL5 HL21 108.552 1.50 +R7U CL0 CL5 HL22 108.552 1.50 +R7U CL6 CL5 HL21 108.800 1.50 +R7U CL6 CL5 HL22 108.800 1.50 +R7U HL21 CL5 HL22 107.600 1.65 +R7U NBL CBG CBH 111.943 3.00 +R7U NBL CBG CBF 109.378 3.00 +R7U NBL CBG HBG 108.335 2.43 +R7U CBH CBG CBF 112.583 3.00 +R7U CBH CBG HBG 108.939 1.69 +R7U CBF CBG HBG 109.106 1.60 +R7U CBI CBH CBG 111.291 3.00 +R7U CBI CBH HBE 109.626 1.50 +R7U CBI CBH HBH1 109.626 1.50 +R7U CBG CBH HBE 109.153 1.50 +R7U CBG CBH HBH1 109.153 1.50 +R7U HBE CBH HBH1 108.240 1.50 +R7U CBG CBF CBE 112.583 3.00 +R7U CBG CBF NBA 109.378 3.00 +R7U CBG CBF HBF 109.106 1.60 +R7U CBE CBF NBA 111.943 3.00 +R7U CBE CBF HBF 108.939 1.69 +R7U NBA CBF HBF 108.335 2.43 +R7U CBF CBE CBD 111.291 3.00 +R7U CBF CBE HBH 109.153 1.50 +R7U CBF CBE HBE1 109.153 1.50 +R7U CBD CBE HBH 109.626 1.50 +R7U CBD CBE HBE1 109.626 1.50 +R7U HBH CBE HBE1 108.240 1.50 +R7U CBE CBD CBC 111.225 1.74 +R7U CBE CBD HBI 109.323 1.50 +R7U CBE CBD HBD1 109.323 1.50 +R7U CBC CBD HBI 109.593 1.50 +R7U CBC CBD HBD1 109.593 1.50 +R7U HBI CBD HBD1 108.037 1.50 +R7U CBD CBC CBB 110.773 2.04 +R7U CBD CBC HBJ 109.441 1.50 +R7U CBD CBC HBC1 109.441 1.50 +R7U CBB CBC HBJ 108.527 1.50 +R7U CBB CBC HBC1 108.527 1.50 +R7U HBJ CBC HBC1 107.996 1.76 +R7U CBC CBB NBA 111.177 1.81 +R7U CBC CBB HBK 109.642 1.50 +R7U CBC CBB HBB1 109.642 1.50 +R7U NBA CBB HBK 108.644 3.00 +R7U NBA CBB HBB1 108.644 3.00 +R7U HBK CBB HBB1 108.110 1.50 +R7U CBF NBA CBB 111.133 2.52 +R7U NAD RU NAA 90.0 2.69 +R7U NAD RU NCL 90.0 2.69 +R7U NAD RU NCA 90.0 2.69 +R7U NAD RU NBL 90.0 2.69 +R7U NAD RU NBA 180.0 3.12 +R7U NAA RU NCL 90.0 2.69 +R7U NAA RU NCA 180.0 3.12 +R7U NAA RU NBL 90.0 2.69 +R7U NAA RU NBA 90.0 2.69 +R7U NCL RU NCA 90.0 2.69 +R7U NCL RU NBL 180.0 3.12 +R7U NCL RU NBA 90.0 2.69 +R7U NCA RU NBL 90.0 2.69 +R7U NCA RU NBA 90.0 2.69 +R7U NBL RU NBA 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -698,72 +825,66 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -R7U var_1 HM11 CM1 NNG CNE 180.000 20.000 3 -R7U var_2 CM1 NNG CM2 HM23 -120.004 20.000 3 -R7U var_3 CM1 NNG CNE CND 180.000 20.000 3 -R7U CONST_1 NNG CNE CNF CNA 179.691 0.000 0 -R7U CONST_2 NNG CNE CND CNC -179.966 0.000 0 -R7U CONST_3 CNE CND CNC CNB -0.048 0.000 0 -R7U CONST_4 CND CNC CNB CNA 0.034 0.000 0 -R7U CONST_5 CNC CNB CNA OL5 179.980 0.000 0 -R7U CONST_6 CNB CNA CNF CNE 0.591 0.000 0 -R7U var_4 CNB CNA OL5 CL4 0.000 20.000 3 -R7U var_5 CNA OL5 CL4 CL3 180.000 20.000 3 -R7U var_6 OL5 CL4 CL3 CL2 180.000 20.000 3 -R7U var_7 CL4 CL3 CL2 CL1 179.972 20.000 3 -R7U var_8 CL3 CL2 CL1 CL0 -179.966 20.000 3 -R7U var_9 CL2 CL1 CL0 CL5 -179.972 20.000 3 -R7U var_10 CL1 CL0 CL5 CL6 179.972 20.000 3 -R7U var_11 CL0 CL5 CL6 CA0 180.000 20.000 3 -R7U var_12 CL5 CL6 CA0 CAM -83.630 20.000 2 -R7U CONST_7 CL6 CA0 CAK CAJ -2.450 0.000 0 -R7U CONST_8 CA0 CAK CAJ CAI -178.200 0.000 0 -R7U CONST_9 CA0 CAK CAB NAA -0.086 0.000 0 -R7U CONST_10 CL6 CA0 CAM CAN -178.744 0.000 0 -R7U CONST_11 CA0 CAM CAN NAA 3.432 0.000 0 -R7U CONST_12 CAM CAN NAA RU 173.003 0.000 0 -R7U CONST_13 CAN NAA CAB CAK 5.824 0.000 0 -R7U CONST_14 NAA CAB CAC NAD -1.184 0.000 0 -R7U CONST_15 CAN NAA RU NAD 173.116 0.000 0 -R7U var_13 NAA RU NCL CCG 65.226 20.000 3 -R7U var_14 NAA RU NBL CBG 81.745 20.000 3 -R7U var_15 NAA RU NBA CBF 140.322 20.000 3 -R7U var_16 RU NBA CBB CBC 156.649 20.000 3 -R7U var_17 NBA CBB CBC CBD 13.369 20.000 3 -R7U var_18 CBB CBC CBD CBE -36.265 20.000 3 -R7U var_19 CBC CBD CBE CBF -0.284 20.000 3 -R7U var_20 RU NBA CBF CBG 35.746 20.000 3 -R7U var_21 NBA CBF CBE CBD 55.431 20.000 3 -R7U var_22 NBA CBF CBG NBL 4.990 20.000 3 -R7U var_23 CBF CBG CBH CBI 162.728 20.000 3 -R7U var_24 CBG CBH CBI CBJ 61.163 20.000 3 -R7U var_25 CBH CBI CBJ CBK -53.848 20.000 3 -R7U var_26 CBI CBJ CBK NBL 51.919 20.000 3 -R7U var_27 CBF CBG NBL RU -42.936 20.000 3 -R7U var_28 CBG NBL CBK CBJ -56.247 20.000 3 -R7U var_29 NAA RU NCA CCF -100.376 20.000 3 -R7U var_30 RU NCA CCB CCC -170.647 20.000 3 -R7U var_31 NCA CCB CCC CCD -62.193 20.000 3 -R7U var_32 CCB CCC CCD CCE 56.516 20.000 3 -R7U var_33 CCC CCD CCE CCF -57.815 20.000 3 -R7U var_34 RU NCA CCF CCG 33.471 20.000 3 -R7U var_35 NCA CCF CCE CCD 66.363 20.000 3 -R7U var_36 NCA CCF CCG NCL -56.553 20.000 3 -R7U var_37 CCF CCG CCH CCI -174.330 20.000 3 -R7U var_38 CCG CCH CCI CCJ -58.577 20.000 3 -R7U var_39 CCH CCI CCJ CCK 55.526 20.000 3 -R7U var_40 CCI CCJ CCK NCL -59.586 20.000 3 -R7U var_41 CCF CCG NCL RU 49.207 20.000 3 -R7U var_42 CCG NCL CCK CCJ 64.350 20.000 3 -R7U CONST_16 NAA RU NAD CAE -174.857 0.000 0 -R7U CONST_17 RU NAD CAC CAB -4.383 0.000 0 -R7U CONST_18 NAD CAC CAH CAG 2.000 0.000 0 -R7U CONST_19 RU NAD CAE CAF -177.258 0.000 0 -R7U CONST_20 NAD CAE CAF CAG -0.000 0.000 0 -R7U CONST_21 CAE CAF CAG CAH -0.936 0.000 0 -R7U CONST_22 CAF CAG CAH CAI -179.980 0.000 0 -R7U CONST_23 CAG CAH CAI CAJ 178.197 0.000 0 -R7U CONST_24 CAH CAI CAJ CAK -0.642 0.000 0 +R7U sp2_sp3_1 CM1 NNG CM2 HM23 0.000 20.0 6 +R7U sp3_sp3_1 CL2 CL3 CL4 OL5 180.000 10.0 3 +R7U sp3_sp3_2 CL1 CL2 CL3 CL4 180.000 10.0 3 +R7U sp3_sp3_3 CL0 CL1 CL2 CL3 180.000 10.0 3 +R7U sp3_sp3_4 CL5 CL0 CL1 CL2 180.000 10.0 3 +R7U const_0 CAI CAJ CAK CAB 0.000 0.0 1 +R7U const_1 CAC CAB CAK CAJ 0.000 0.0 1 +R7U sp2_sp2_1 CL6 CA0 CAK CAJ 0.000 5.0 1 +R7U const_2 CAH CAI CAJ CAK 0.000 0.0 1 +R7U const_3 CAK CAB CAC CAH 0.000 0.0 1 +R7U sp2_sp2_2 CAK CAB NAA CAN 0.000 5.0 1 +R7U const_4 CAB CAC CAH CAI 0.000 0.0 1 +R7U sp2_sp2_3 CAB CAC NAD CAE 180.000 5.0 1 +R7U const_5 CAC CAH CAI CAJ 0.000 0.0 1 +R7U sp2_sp2_4 CAF CAG CAH CAC 0.000 5.0 1 +R7U sp2_sp2_5 CL6 CA0 CAM CAN 180.000 5.0 1 +R7U sp2_sp3_2 CAK CA0 CL6 CL5 -90.000 20.0 6 +R7U sp2_sp3_3 CM2 NNG CM1 HM13 0.000 20.0 6 +R7U sp2_sp2_6 CNF CNE NNG CM2 180.000 5.0 2 +R7U sp2_sp2_7 CAE CAF CAG CAH 0.000 5.0 1 +R7U sp2_sp2_8 NAD CAE CAF CAG 0.000 5.0 1 +R7U sp2_sp2_9 CAF CAE NAD CAC 0.000 5.0 1 +R7U sp2_sp2_10 CAM CAN NAA CAB 0.000 5.0 1 +R7U sp2_sp2_11 CA0 CAM CAN NAA 0.000 5.0 1 +R7U sp2_sp3_4 CCG NCL CCK CCJ 0.000 20.0 6 +R7U sp2_sp3_5 CCK NCL CCG CCH 0.000 20.0 6 +R7U sp3_sp3_5 CCI CCJ CCK NCL -60.000 10.0 3 +R7U sp2_sp3_6 CCH CCI CCJ CCK 0.000 20.0 6 +R7U sp2_sp2_12 CCG CCH CCI CCJ 0.000 5.0 1 +R7U sp2_sp3_7 CCI CCH CCG NCL 0.000 20.0 6 +R7U sp3_sp3_6 CCE CCF CCG NCL 180.000 10.0 3 +R7U sp3_sp3_7 CCD CCE CCF CCG 180.000 10.0 3 +R7U sp2_sp3_8 CCB NCA CCF CCG 120.000 20.0 6 +R7U sp3_sp3_8 CCC CCD CCE CCF -60.000 10.0 3 +R7U sp3_sp3_9 CCB CCC CCD CCE 60.000 10.0 3 +R7U sp3_sp3_10 NCA CCB CCC CCD -60.000 10.0 3 +R7U sp2_sp3_9 CCF NCA CCB CCC 0.000 20.0 6 +R7U const_6 NNG CNE CNF CNA 180.000 0.0 1 +R7U const_7 CNC CND CNE NNG 180.000 0.0 1 +R7U sp2_sp3_10 CBG NBL CBK CBJ 0.000 20.0 6 +R7U sp2_sp3_11 CBK NBL CBG CBH 0.000 20.0 6 +R7U sp3_sp3_11 CBI CBJ CBK NBL -60.000 10.0 3 +R7U sp3_sp3_12 CL1 CL0 CL5 CL6 180.000 10.0 3 +R7U sp3_sp3_13 CBH CBI CBJ CBK 60.000 10.0 3 +R7U sp3_sp3_14 CBG CBH CBI CBJ -60.000 10.0 3 +R7U sp3_sp3_15 CL0 CL5 CL6 CA0 180.000 10.0 3 +R7U sp3_sp3_16 NBL CBG CBH CBI 60.000 10.0 3 +R7U sp3_sp3_17 CBE CBF CBG NBL 180.000 10.0 3 +R7U sp3_sp3_18 CBD CBE CBF CBG 180.000 10.0 3 +R7U sp2_sp3_12 CBB NBA CBF CBG 120.000 20.0 6 +R7U const_8 OL5 CNA CNF CNE 180.000 0.0 1 +R7U sp3_sp3_19 CBC CBD CBE CBF -60.000 10.0 3 +R7U sp3_sp3_20 CBB CBC CBD CBE 60.000 10.0 3 +R7U sp3_sp3_21 NBA CBB CBC CBD -60.000 10.0 3 +R7U sp2_sp3_13 CBF NBA CBB CBC 0.000 20.0 6 +R7U const_9 OL5 CNA CNB CNC 180.000 0.0 1 +R7U sp2_sp2_13 CNF CNA OL5 CL4 180.000 5.0 2 +R7U const_10 CNA CNB CNC CND 0.000 0.0 1 +R7U const_11 CNB CNC CND CNE 0.000 0.0 1 +R7U sp2_sp3_14 CL3 CL4 OL5 CNA 180.000 20.0 3 loop_ _chem_comp_chir.comp_id @@ -773,72 +894,146 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -R7U chir_01 NCL RU CCK CCG negativ . . . . . -R7U chir_02 CCG NCL CCH CCF positiv . . . . . -R7U chir_03 CCF CCG CCE NCA negativ . . . . . -R7U chir_04 NCA RU CCF CCB positiv . . . . . -R7U chir_05 NBL RU CBK CBG positiv . . . . . -R7U chir_06 CBG NBL CBH CBF negativ . . . . . -R7U chir_07 CBF CBG CBE NBA negativ . . . . . -R7U chir_08 NBA RU CBF CBB positiv . . . . . -R7U chir_09 RU NAA NBL NCA cross4 NCL NBA NAD . . +R7U chir_1 CCG NCL CCF CCH negative +R7U chir_2 CCF NCA CCG CCE negative +R7U chir_3 CBG NBL CBF CBH positive +R7U chir_4 CBF NBA CBG CBE negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -R7U plan-1 NNG 0.020 -R7U plan-1 CM2 0.020 -R7U plan-1 CM1 0.020 -R7U plan-1 CNE 0.020 -R7U plan-2 CNE 0.020 -R7U plan-2 NNG 0.020 -R7U plan-2 CNF 0.020 -R7U plan-2 CND 0.020 -R7U plan-2 CNA 0.020 -R7U plan-2 CNB 0.020 -R7U plan-2 CNC 0.020 -R7U plan-2 HNF 0.020 -R7U plan-2 OL5 0.020 -R7U plan-2 HNB 0.020 -R7U plan-2 HNC 0.020 -R7U plan-2 HND 0.020 -R7U plan-3 CAK 0.020 -R7U plan-3 CAJ 0.020 -R7U plan-3 CAB 0.020 -R7U plan-3 CA0 0.020 -R7U plan-3 NAA 0.020 -R7U plan-3 CAN 0.020 -R7U plan-3 CAM 0.020 -R7U plan-3 CAI 0.020 -R7U plan-3 HAJ 0.020 -R7U plan-3 CAC 0.020 -R7U plan-3 CAH 0.020 -R7U plan-3 NAD 0.020 -R7U plan-3 CAG 0.020 -R7U plan-3 CAF 0.020 -R7U plan-3 CAE 0.020 -R7U plan-3 CL6 0.020 -R7U plan-3 HAI 0.020 -R7U plan-3 HAG 0.020 -R7U plan-3 HAF 0.020 -R7U plan-3 HAE 0.020 -R7U plan-3 RU 0.020 -R7U plan-3 HAN 0.020 -R7U plan-3 HAM 0.020 -R7U plan-4 CCI 0.020 -R7U plan-4 CCJ 0.020 -R7U plan-4 CCH 0.020 -R7U plan-4 HCD 0.020 -R7U plan-4 HCE 0.020 -R7U plan-5 CCH 0.020 -R7U plan-5 CCI 0.020 -R7U plan-5 CCG 0.020 -R7U plan-5 HCE 0.020 -R7U plan-5 HCD 0.020 +R7U plan-12 RU 0.060 +R7U plan-12 NAD 0.060 +R7U plan-12 CAC 0.060 +R7U plan-12 CAE 0.060 +R7U plan-13 RU 0.060 +R7U plan-13 NAA 0.060 +R7U plan-13 CAB 0.060 +R7U plan-13 CAN 0.060 +R7U plan-1 CA0 0.020 +R7U plan-1 CAB 0.020 +R7U plan-1 CAC 0.020 +R7U plan-1 CAG 0.020 +R7U plan-1 CAH 0.020 +R7U plan-1 CAI 0.020 +R7U plan-1 CAJ 0.020 +R7U plan-1 CAK 0.020 +R7U plan-1 HAI 0.020 +R7U plan-1 HAJ 0.020 +R7U plan-1 NAA 0.020 +R7U plan-1 NAD 0.020 +R7U plan-2 CNA 0.020 +R7U plan-2 CNB 0.020 +R7U plan-2 CNC 0.020 +R7U plan-2 CND 0.020 +R7U plan-2 CNE 0.020 +R7U plan-2 CNF 0.020 +R7U plan-2 HNB 0.020 +R7U plan-2 HNC 0.020 +R7U plan-2 HND 0.020 +R7U plan-2 HNF 0.020 +R7U plan-2 NNG 0.020 +R7U plan-2 OL5 0.020 +R7U plan-3 CM1 0.020 +R7U plan-3 CM2 0.020 +R7U plan-3 CNE 0.020 +R7U plan-3 NNG 0.020 +R7U plan-4 CA0 0.020 +R7U plan-4 CAK 0.020 +R7U plan-4 CAM 0.020 +R7U plan-4 CL6 0.020 +R7U plan-5 CAF 0.020 +R7U plan-5 CAG 0.020 +R7U plan-5 CAH 0.020 +R7U plan-5 HAG 0.020 +R7U plan-6 CAE 0.020 +R7U plan-6 CAF 0.020 +R7U plan-6 CAG 0.020 +R7U plan-6 HAF 0.020 +R7U plan-7 CAE 0.020 +R7U plan-7 CAF 0.020 +R7U plan-7 HAE 0.020 +R7U plan-7 NAD 0.020 +R7U plan-8 CAM 0.020 +R7U plan-8 CAN 0.020 +R7U plan-8 HAN 0.020 +R7U plan-8 NAA 0.020 +R7U plan-9 CA0 0.020 +R7U plan-9 CAM 0.020 +R7U plan-9 CAN 0.020 +R7U plan-9 HAM 0.020 +R7U plan-10 CCH 0.020 +R7U plan-10 CCI 0.020 +R7U plan-10 CCJ 0.020 +R7U plan-10 HCD 0.020 +R7U plan-11 CCG 0.020 +R7U plan-11 CCH 0.020 +R7U plan-11 CCI 0.020 +R7U plan-11 HCE 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +R7U ring-1 CAK YES +R7U ring-1 CAJ YES +R7U ring-1 CAB YES +R7U ring-1 CAC YES +R7U ring-1 CAH YES +R7U ring-1 CAI YES +R7U ring-2 CAK NO +R7U ring-2 CAB NO +R7U ring-2 CA0 NO +R7U ring-2 NAA NO +R7U ring-2 CAN NO +R7U ring-2 CAM NO +R7U ring-3 CAC NO +R7U ring-3 CAH NO +R7U ring-3 CAG NO +R7U ring-3 CAF NO +R7U ring-3 CAE NO +R7U ring-3 NAD NO +R7U ring-4 NCL NO +R7U ring-4 CCK NO +R7U ring-4 CCJ NO +R7U ring-4 CCI NO +R7U ring-4 CCG NO +R7U ring-4 CCH NO +R7U ring-5 CCF NO +R7U ring-5 CCE NO +R7U ring-5 CCD NO +R7U ring-5 CCC NO +R7U ring-5 CCB NO +R7U ring-5 NCA NO +R7U ring-6 CNE YES +R7U ring-6 CNF YES +R7U ring-6 CNA YES +R7U ring-6 CNB YES +R7U ring-6 CNC YES +R7U ring-6 CND YES +R7U ring-7 NBL NO +R7U ring-7 CBK NO +R7U ring-7 CBJ NO +R7U ring-7 CBI NO +R7U ring-7 CBG NO +R7U ring-7 CBH NO +R7U ring-8 CBF NO +R7U ring-8 CBE NO +R7U ring-8 CBD NO +R7U ring-8 CBC NO +R7U ring-8 CBB NO +R7U ring-8 NBA NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R7U acedrg 311 'dictionary generator' +R7U 'acedrg_database' 12 'data source' +R7U rdkit 2019.09.1 'Chemoinformatics tool' +R7U servalcat 0.4.93 'optimization tool' +R7U metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/R9A.cif b/r/R9A.cif index 36620c6b6..be262094f 100644 --- a/r/R9A.cif +++ b/r/R9A.cif @@ -7,145 +7,146 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -R9A R9A 'RUTHENIUM WIRE, 9 CARBON LINKER ' NON-POLYMER 127 58 . +R9A R9A "RUTHENIUM WIRE, 9 CARBON LINKER" NON-POLYMER 126 57 . data_comp_R9A loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -R9A CM1 C CH3 0.000 0.099 0.061 -0.057 -R9A HM13 H H 0.000 -0.391 -0.208 -0.992 -R9A HM12 H H 0.000 -0.360 0.961 0.349 -R9A HM11 H H 0.000 1.157 0.240 -0.238 -R9A NNG N N 0.000 -0.051 -1.031 0.897 -R9A CM2 C CH3 0.000 1.124 -1.713 1.465 -R9A HM21 H H 0.000 2.034 -1.270 1.057 -R9A HM22 H H 0.000 1.121 -1.602 2.550 -R9A HM23 H H 0.000 1.089 -2.773 1.208 -R9A CNE C CR6 0.000 -1.334 -1.427 1.274 -R9A CND C CR16 0.000 -1.481 -2.460 2.171 -R9A HND H H 0.000 -0.606 -2.949 2.570 -R9A CNC C CR16 0.000 -2.726 -2.872 2.562 -R9A HNC H H 0.000 -2.763 -3.683 3.274 -R9A CNB C CR16 0.000 -3.918 -2.371 2.150 -R9A HNB H H 0.000 -4.860 -2.757 2.510 -R9A CNA C CR6 0.000 -3.846 -1.351 1.256 -R9A CNF C CR16 0.000 -2.569 -0.905 0.850 -R9A HNF H H 0.000 -2.539 -0.085 0.148 -R9A OL5 O O2 0.000 -4.969 -0.759 0.773 -R9A CL4 C CH2 0.000 -6.119 -1.386 1.345 -R9A HL91 H H 0.000 -6.108 -1.278 2.429 -R9A HL92 H H 0.000 -6.138 -2.445 1.087 -R9A CL3 C CH2 0.000 -7.359 -0.698 0.774 -R9A HL81 H H 0.000 -7.405 -0.807 -0.310 -R9A HL82 H H 0.000 -7.375 0.361 1.033 -R9A CL2 C CH2 0.000 -8.562 -1.398 1.409 -R9A HL71 H H 0.000 -8.514 -1.289 2.493 -R9A HL72 H H 0.000 -8.545 -2.456 1.150 -R9A CL1 C CH2 0.000 -9.845 -0.769 0.892 -R9A HL61 H H 0.000 -9.910 -0.877 -0.191 -R9A HL62 H H 0.000 -9.881 0.289 1.153 -R9A CL0 C CH2 0.000 -11.015 -1.497 1.549 -R9A HL51 H H 0.000 -10.981 -1.385 2.632 -R9A HL52 H H 0.000 -11.004 -2.556 1.293 -R9A CL5 C CH2 0.000 -12.291 -0.855 1.009 -R9A HL41 H H 0.000 -12.349 -0.958 -0.075 -R9A HL42 H H 0.000 -12.337 0.201 1.275 -R9A CL6 C CH2 0.000 -13.457 -1.594 1.654 -R9A HL31 H H 0.000 -13.413 -1.495 2.739 -R9A HL32 H H 0.000 -13.429 -2.650 1.385 -R9A CL7 C CH2 0.000 -14.744 -0.973 1.139 -R9A HL21 H H 0.000 -14.805 -1.091 0.057 -R9A HL22 H H 0.000 -14.769 0.087 1.390 -R9A CL8 C CH2 0.000 -15.927 -1.682 1.798 -R9A HL11 H H 0.000 -15.908 -1.521 2.876 -R9A HL12 H H 0.000 -15.886 -2.752 1.591 -R9A CA0 C CR6 0.000 -17.191 -1.109 1.227 -R9A CAK C CR66 0.000 -17.928 -1.555 0.156 -R9A CAM C CR16 0.000 -17.789 -0.024 1.859 -R9A HAM H H 0.000 -17.385 0.297 2.812 -R9A CAN C CR16 0.000 -18.838 0.648 1.356 -R9A HAN H H 0.000 -19.085 1.586 1.836 -R9A NAA N NR6 0.000 -19.626 0.274 0.304 -R9A CAB C CR66 0.000 -19.058 -0.771 -0.418 -R9A RU RU RU 0.000 -21.499 0.720 -0.358 -R9A NBA N NT 0.000 -22.412 -0.678 0.915 -R9A CBB C CH2 0.000 -21.498 -1.680 1.372 -R9A HBB H H 0.000 -20.849 -1.250 2.136 -R9A HBB1 H H 0.000 -20.893 -2.022 0.532 -R9A CBC C CH2 0.000 -22.259 -2.844 1.953 -R9A HBC H H 0.000 -21.916 -2.917 2.990 -R9A HBC1 H H 0.000 -21.912 -3.717 1.394 -R9A CBD C CH2 0.000 -23.728 -2.792 1.923 -R9A HBD H H 0.000 -23.970 -2.440 2.928 -R9A HBD0 H H 0.000 -23.997 -3.847 1.834 -R9A CBE C CH2 0.000 -24.389 -2.103 1.053 -R9A HBE0 H H 0.000 -25.029 -1.426 1.571 -R9A HBE H H 0.000 -24.978 -2.770 0.468 -R9A CBF C CH1 0.000 -23.486 -1.350 0.178 -R9A HBF H H 0.000 -22.971 -2.122 -0.410 -R9A CBG C CH1 0.000 -24.129 -0.501 -0.824 -R9A HBG H H 0.000 -23.737 -0.931 -1.767 -R9A CBH C CH2 0.000 -25.615 -0.541 -1.066 -R9A HBH H H 0.000 -26.154 0.096 -0.378 -R9A HBH1 H H 0.000 -26.007 -1.548 -1.004 -R9A CBI C CH2 0.000 -25.784 -0.009 -2.502 -R9A HBI H H 0.000 -26.835 -0.017 -2.780 -R9A HBI1 H H 0.000 -25.222 -0.629 -3.196 -R9A CBJ C CH2 0.000 -25.264 1.391 -2.548 -R9A HBJ H H 0.000 -25.917 2.011 -1.928 -R9A HBJ1 H H 0.000 -25.318 1.733 -3.585 -R9A CBK C CH2 0.000 -23.840 1.501 -2.052 -R9A HBK1 H H 0.000 -23.646 2.561 -1.927 -R9A HBK H H 0.000 -23.214 1.113 -2.847 -R9A NBL N NT 0.000 -23.547 0.820 -0.842 -R9A NCA N NT 0.000 -20.762 2.349 -1.418 -R9A CCB C CH2 0.000 -20.918 2.317 -2.808 -R9A HCB H H 0.000 -21.974 2.398 -3.045 -R9A HCB1 H H 0.000 -20.536 1.374 -3.183 -R9A CCC C CH2 0.000 -20.158 3.470 -3.459 -R9A HCC H H 0.000 -20.473 3.523 -4.498 -R9A HCC1 H H 0.000 -19.099 3.229 -3.414 -R9A CCD C CH2 0.000 -20.403 4.803 -2.789 -R9A HCD H H 0.000 -21.441 5.100 -2.915 -R9A HCD1 H H 0.000 -19.755 5.562 -3.220 -R9A CCE C CH2 0.000 -20.092 4.652 -1.303 -R9A HCE1 H H 0.000 -20.208 5.584 -0.766 -R9A HCE H H 0.000 -19.097 4.261 -1.133 -R9A CCF C CH1 0.000 -21.128 3.645 -0.808 -R9A HCF H H 0.000 -22.147 3.948 -1.106 -R9A CCG C CH1 0.000 -21.031 3.475 0.677 -R9A HCG H H 0.000 -20.006 3.139 0.847 -R9A CCH C C1 0.000 -21.174 4.714 1.549 -R9A HCH H H 0.000 -21.379 5.714 1.178 -R9A CCI C C1 0.000 -20.987 4.348 3.027 -R9A HCI H H 0.000 -20.333 4.878 3.720 -R9A CCJ C CH2 0.000 -21.839 3.148 3.389 -R9A HCJ H H 0.000 -22.869 3.499 3.444 -R9A HCJ1 H H 0.000 -21.515 2.820 4.377 -R9A CCK C CH2 0.000 -21.749 1.975 2.404 -R9A HCK1 H H 0.000 -22.545 1.293 2.677 -R9A HCK H H 0.000 -20.792 1.503 2.588 -R9A NCL N NT 0.000 -21.859 2.309 1.018 -R9A NAD N NR6 0.000 -20.985 -0.632 -1.776 -R9A CAC C CR66 0.000 -19.767 -1.229 -1.434 -R9A CAE C CR16 0.000 -21.507 -1.126 -2.948 -R9A HAE H H 0.000 -22.311 -0.567 -3.409 -R9A CAF C CR16 0.000 -21.100 -2.246 -3.568 -R9A HAF H H 0.000 -21.697 -2.613 -4.395 -R9A CAG C CR16 0.000 -19.970 -2.961 -3.220 -R9A HAG H H 0.000 -19.625 -3.828 -3.762 -R9A CAH C CR66 0.000 -19.332 -2.458 -2.118 -R9A CAI C CR16 0.000 -18.181 -3.153 -1.631 -R9A HAI H H 0.000 -17.836 -4.034 -2.152 -R9A CAJ C CR16 0.000 -17.526 -2.736 -0.548 -R9A HAJ H H 0.000 -16.676 -3.299 -0.194 +R9A RU RU RU RU 6.00 8.558 15.922 21.211 +R9A CM2 CM2 C CH3 0 4.063 -0.439 26.106 +R9A NNG NNG N NH0 0 3.707 -0.261 24.687 +R9A CM1 CM1 C CH3 0 2.699 -1.200 24.166 +R9A CNE CNE C CR6 0 4.278 0.744 23.889 +R9A CNF CNF C CR16 0 5.201 1.681 24.414 +R9A CNA CNA C CR6 0 5.759 2.690 23.625 +R9A CNB CNB C CR16 0 5.439 2.775 22.284 +R9A CNC CNC C CR16 0 4.554 1.875 21.742 +R9A CND CND C CR16 0 3.979 0.878 22.507 +R9A OL5 OL5 O O 0 6.668 3.673 23.976 +R9A CL4 CL4 C CH2 0 7.341 3.709 25.258 +R9A CL3 CL3 C CH2 0 7.732 5.141 25.581 +R9A CL2 CL2 C CH2 0 6.771 5.947 26.465 +R9A CL1 CL1 C CH2 0 5.723 6.830 25.777 +R9A CAK CAK C CR66 0 8.913 12.274 23.370 +R9A CAJ CAJ C CR16 0 8.779 10.915 22.885 +R9A CAB CAB C CR66 0 8.760 13.319 22.443 +R9A CAC CAC C CR66 0 8.488 13.036 21.076 +R9A CAH CAH C CR66 0 8.362 11.703 20.645 +R9A CA0 CA0 C CR6 0 9.211 12.640 24.770 +R9A CAI CAI C CR16 0 8.518 10.648 21.596 +R9A CAG CAG C CR16 0 8.088 11.459 19.286 +R9A CAF CAF C CR16 0 7.954 12.507 18.420 +R9A CAE CAE C CR16 0 8.094 13.823 18.887 +R9A NAD NAD N NRD6 -1 8.347 14.088 20.169 +R9A NAA NAA N NRD6 -1 8.877 14.648 22.832 +R9A CAN CAN C CR16 0 9.136 14.970 24.097 +R9A CAM CAM C CR16 0 9.300 14.000 25.094 +R9A NCL NCL N NRD6 -1 8.338 17.146 19.514 +R9A CCK CCK C CH2 0 7.040 17.359 18.817 +R9A CCJ CCJ C CH2 0 7.153 18.354 17.680 +R9A CCI CCI C CR16 0 8.355 18.141 16.865 +R9A CCG CCG C CH1 0 9.659 17.449 18.849 +R9A CCH CCH C CR16 0 9.501 17.730 17.382 +R9A CCF CCF C CH1 0 10.718 16.375 19.202 +R9A CCE CCE C CH2 0 12.163 16.756 18.896 +R9A CCD CCD C CH2 0 13.178 15.678 19.334 +R9A CCC CCC C CH2 0 13.007 15.286 20.797 +R9A CCB CCB C CH2 0 11.578 14.955 21.138 +R9A NCA NCA N NRD6 -1 10.614 15.988 20.654 +R9A NBL NBL N NRD6 -1 8.663 17.605 22.459 +R9A CBK CBK C CH2 0 9.865 18.492 22.458 +R9A CL0 CL0 C CH2 0 5.650 8.303 26.186 +R9A CBJ CBJ C CH2 0 9.828 19.528 23.550 +R9A CBI CBI C CH2 0 8.501 20.278 23.588 +R9A CL6 CL6 C CH2 0 7.796 9.739 26.736 +R9A CL7 CL7 C CH2 0 8.216 11.211 26.703 +R9A CL5 CL5 C CH2 0 6.766 9.244 25.712 +R9A CBG CBG C CH1 0 7.312 18.262 22.533 +R9A CL8 CL8 C CH2 0 9.450 11.614 25.875 +R9A CBH CBH C CH2 0 7.294 19.320 23.633 +R9A CBF CBF C CH1 0 6.151 17.199 22.550 +R9A CBE CBE C CH2 0 5.655 16.597 23.861 +R9A CBD CBD C CH2 0 4.529 15.551 23.669 +R9A CBC CBC C CH2 0 4.909 14.458 22.676 +R9A CBB CBB C CH2 0 5.472 15.019 21.398 +R9A NBA NBA N NRD6 -1 6.525 16.046 21.660 +R9A HM23 HM23 H H 0 3.598 -1.199 26.499 +R9A HM22 HM22 H H 0 3.820 0.360 26.608 +R9A HM21 HM21 H H 0 5.020 -0.594 26.188 +R9A HM13 HM13 H H 0 2.374 -1.798 24.862 +R9A HM12 HM12 H H 0 3.089 -1.739 23.456 +R9A HM11 HM11 H H 0 1.939 -0.703 23.814 +R9A HNF HNF H H 0 5.423 1.634 25.322 +R9A HNB HNB H H 0 5.823 3.450 21.745 +R9A HNC HNC H H 0 4.334 1.940 20.829 +R9A HND HND H H 0 3.379 0.284 22.096 +R9A HL91 HL91 H H 0 8.148 3.148 25.220 +R9A HL92 HL92 H H 0 6.760 3.354 25.963 +R9A HL81 HL81 H H 0 7.863 5.623 24.734 +R9A HL82 HL82 H H 0 8.604 5.119 26.030 +R9A HL71 HL71 H H 0 7.316 6.516 27.053 +R9A HL72 HL72 H H 0 6.294 5.326 27.059 +R9A HL61 HL61 H H 0 4.841 6.430 25.943 +R9A HL62 HL62 H H 0 5.863 6.792 24.805 +R9A HAJ HAJ H H 0 8.875 10.201 23.482 +R9A HAI HAI H H 0 8.436 9.757 21.313 +R9A HAG HAG H H 0 7.996 10.578 18.975 +R9A HAF HAF H H 0 7.770 12.349 17.514 +R9A HAE HAE H H 0 8.023 14.533 18.274 +R9A HAN HAN H H 0 9.217 15.876 24.335 +R9A HAM HAM H H 0 9.470 14.261 25.984 +R9A HCK HCK H H 0 6.388 17.681 19.467 +R9A HCK1 HCK1 H H 0 6.725 16.501 18.474 +R9A HCJ HCJ H H 0 7.175 19.262 18.040 +R9A HCJ1 HCJ1 H H 0 6.367 18.284 17.103 +R9A HCI HCI H H 0 8.311 18.303 15.933 +R9A HCG HCG H H 0 9.960 18.306 19.240 +R9A HCH HCH H H 0 10.237 17.624 16.793 +R9A HCF HCF H H 0 10.508 15.561 18.683 +R9A HCE HCE H H 0 12.374 17.601 19.354 +R9A HCE1 HCE1 H H 0 12.257 16.907 17.928 +R9A HCD HCD H H 0 14.088 16.020 19.195 +R9A HCD1 HCD1 H H 0 13.068 14.883 18.768 +R9A HCC HCC H H 0 13.296 16.004 21.356 +R9A HCC1 HCC1 H H 0 13.550 14.524 20.988 +R9A HCB HCB H H 0 11.489 14.883 22.088 +R9A HCB1 HCB1 H H 0 11.343 14.110 20.754 +R9A HBK HBK H H 0 9.924 18.924 21.606 +R9A HBK1 HBK1 H H 0 10.642 17.945 22.567 +R9A HL51 HL51 H H 0 5.595 8.343 27.166 +R9A HL52 HL52 H H 0 4.799 8.661 25.851 +R9A HBJ HBJ H H 0 10.541 20.146 23.408 +R9A HBJ1 HBJ1 H H 0 9.974 19.093 24.388 +R9A HBI HBI H H 0 8.428 20.853 22.795 +R9A HBI1 HBI1 H H 0 8.480 20.857 24.381 +R9A HL31 HL31 H H 0 7.453 9.557 27.638 +R9A HL32 HL32 H H 0 8.605 9.189 26.636 +R9A HL21 HL21 H H 0 8.381 11.487 27.631 +R9A HL22 HL22 H H 0 7.451 11.742 26.390 +R9A HL41 HL41 H H 0 6.335 10.027 25.303 +R9A HL42 HL42 H H 0 7.259 8.798 24.988 +R9A HBG HBG H H 0 7.236 18.747 21.675 +R9A HL11 HL11 H H 0 10.128 11.971 26.492 +R9A HL12 HL12 H H 0 9.863 10.809 25.488 +R9A HBH HBH H H 0 6.464 19.843 23.553 +R9A HBH1 HBH1 H H 0 7.283 18.873 24.510 +R9A HBF HBF H H 0 5.372 17.624 22.114 +R9A HBE HBE H H 0 5.317 17.320 24.437 +R9A HBE1 HBE1 H H 0 6.414 16.175 24.323 +R9A HBD HBD H H 0 3.718 16.007 23.355 +R9A HBD1 HBD1 H H 0 4.323 15.141 24.538 +R9A HBC HBC H H 0 4.138 13.935 22.466 +R9A HBC1 HBC1 H H 0 5.561 13.881 23.069 +R9A HBB HBB H H 0 4.770 15.426 20.890 +R9A HBB1 HBB1 H H 0 5.838 14.308 20.874 loop_ _chem_comp_tree.comp_id @@ -153,291 +154,423 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -R9A CM1 n/a NNG START -R9A HM13 CM1 . . -R9A HM12 CM1 . . -R9A HM11 CM1 . . -R9A NNG CM1 CNE . -R9A CM2 NNG HM23 . -R9A HM21 CM2 . . -R9A HM22 CM2 . . -R9A HM23 CM2 . . -R9A CNE NNG CND . -R9A CND CNE CNC . -R9A HND CND . . -R9A CNC CND CNB . -R9A HNC CNC . . -R9A CNB CNC CNA . -R9A HNB CNB . . -R9A CNA CNB OL5 . -R9A CNF CNA HNF . -R9A HNF CNF . . -R9A OL5 CNA CL4 . -R9A CL4 OL5 CL3 . -R9A HL91 CL4 . . -R9A HL92 CL4 . . -R9A CL3 CL4 CL2 . -R9A HL81 CL3 . . -R9A HL82 CL3 . . -R9A CL2 CL3 CL1 . -R9A HL71 CL2 . . -R9A HL72 CL2 . . -R9A CL1 CL2 CL0 . -R9A HL61 CL1 . . -R9A HL62 CL1 . . -R9A CL0 CL1 CL5 . -R9A HL51 CL0 . . -R9A HL52 CL0 . . -R9A CL5 CL0 CL6 . -R9A HL41 CL5 . . -R9A HL42 CL5 . . -R9A CL6 CL5 CL7 . -R9A HL31 CL6 . . -R9A HL32 CL6 . . -R9A CL7 CL6 CL8 . -R9A HL21 CL7 . . -R9A HL22 CL7 . . -R9A CL8 CL7 CA0 . -R9A HL11 CL8 . . -R9A HL12 CL8 . . -R9A CA0 CL8 CAM . -R9A CAK CA0 . . -R9A CAM CA0 CAN . -R9A HAM CAM . . -R9A CAN CAM NAA . -R9A HAN CAN . . -R9A NAA CAN RU . -R9A CAB NAA . . -R9A RU NAA NAD . -R9A NBA RU CBF . -R9A CBB NBA CBC . -R9A HBB CBB . . -R9A HBB1 CBB . . -R9A CBC CBB CBD . -R9A HBC CBC . . -R9A HBC1 CBC . . -R9A CBD CBC CBE . -R9A HBD CBD . . -R9A HBD0 CBD . . -R9A CBE CBD HBE . -R9A HBE0 CBE . . -R9A HBE CBE . . -R9A CBF NBA CBG . -R9A HBF CBF . . -R9A CBG CBF NBL . -R9A HBG CBG . . -R9A CBH CBG CBI . -R9A HBH CBH . . -R9A HBH1 CBH . . -R9A CBI CBH CBJ . -R9A HBI CBI . . -R9A HBI1 CBI . . -R9A CBJ CBI CBK . -R9A HBJ CBJ . . -R9A HBJ1 CBJ . . -R9A CBK CBJ HBK . -R9A HBK1 CBK . . -R9A HBK CBK . . -R9A NBL CBG . . -R9A NCA RU CCF . -R9A CCB NCA CCC . -R9A HCB CCB . . -R9A HCB1 CCB . . -R9A CCC CCB CCD . -R9A HCC CCC . . -R9A HCC1 CCC . . -R9A CCD CCC CCE . -R9A HCD CCD . . -R9A HCD1 CCD . . -R9A CCE CCD HCE . -R9A HCE1 CCE . . -R9A HCE CCE . . -R9A CCF NCA CCG . -R9A HCF CCF . . -R9A CCG CCF NCL . -R9A HCG CCG . . -R9A CCH CCG CCI . -R9A HCH CCH . . -R9A CCI CCH CCJ . -R9A HCI CCI . . -R9A CCJ CCI CCK . -R9A HCJ CCJ . . -R9A HCJ1 CCJ . . -R9A CCK CCJ HCK . -R9A HCK1 CCK . . -R9A HCK CCK . . -R9A NCL CCG . . -R9A NAD RU CAE . -R9A CAC NAD . . -R9A CAE NAD CAF . -R9A HAE CAE . . -R9A CAF CAE CAG . -R9A HAF CAF . . -R9A CAG CAF CAH . -R9A HAG CAG . . -R9A CAH CAG CAI . -R9A CAI CAH CAJ . -R9A HAI CAI . . -R9A CAJ CAI HAJ . -R9A HAJ CAJ . END -R9A CNE CNF . ADD -R9A CAK CAJ . ADD -R9A CAK CAB . ADD -R9A CAB CAC . ADD -R9A CAC CAH . ADD -R9A RU NCL . ADD -R9A RU NBL . ADD -R9A NCL CCK . ADD -R9A CCF CCE . ADD -R9A NBL CBK . ADD -R9A CBF CBE . ADD +R9A CM1 n/a NNG START +R9A HM13 CM1 . . +R9A HM12 CM1 . . +R9A HM11 CM1 . . +R9A NNG CM1 CNE . +R9A CM2 NNG HM23 . +R9A HM21 CM2 . . +R9A HM22 CM2 . . +R9A HM23 CM2 . . +R9A CNE NNG CND . +R9A CND CNE CNC . +R9A HND CND . . +R9A CNC CND CNB . +R9A HNC CNC . . +R9A CNB CNC CNA . +R9A HNB CNB . . +R9A CNA CNB OL5 . +R9A CNF CNA HNF . +R9A HNF CNF . . +R9A OL5 CNA CL4 . +R9A CL4 OL5 CL3 . +R9A HL91 CL4 . . +R9A HL92 CL4 . . +R9A CL3 CL4 CL2 . +R9A HL81 CL3 . . +R9A HL82 CL3 . . +R9A CL2 CL3 CL1 . +R9A HL71 CL2 . . +R9A HL72 CL2 . . +R9A CL1 CL2 CL0 . +R9A HL61 CL1 . . +R9A HL62 CL1 . . +R9A CL0 CL1 CL5 . +R9A HL51 CL0 . . +R9A HL52 CL0 . . +R9A CL5 CL0 CL6 . +R9A HL41 CL5 . . +R9A HL42 CL5 . . +R9A CL6 CL5 CL7 . +R9A HL31 CL6 . . +R9A HL32 CL6 . . +R9A CL7 CL6 CL8 . +R9A HL21 CL7 . . +R9A HL22 CL7 . . +R9A CL8 CL7 CA0 . +R9A HL11 CL8 . . +R9A HL12 CL8 . . +R9A CA0 CL8 CAM . +R9A CAK CA0 . . +R9A CAM CA0 CAN . +R9A HAM CAM . . +R9A CAN CAM NAA . +R9A HAN CAN . . +R9A NAA CAN RU . +R9A CAB NAA . . +R9A RU NAA NAD . +R9A NBA RU CBF . +R9A CBB NBA CBC . +R9A HBB CBB . . +R9A HBB1 CBB . . +R9A CBC CBB CBD . +R9A HBC CBC . . +R9A HBC1 CBC . . +R9A CBD CBC CBE . +R9A HBD CBD . . +R9A HBD0 CBD . . +R9A CBE CBD HBE . +R9A HBE0 CBE . . +R9A HBE CBE . . +R9A CBF NBA CBG . +R9A HBF CBF . . +R9A CBG CBF NBL . +R9A HBG CBG . . +R9A CBH CBG CBI . +R9A HBH CBH . . +R9A HBH1 CBH . . +R9A CBI CBH CBJ . +R9A HBI CBI . . +R9A HBI1 CBI . . +R9A CBJ CBI CBK . +R9A HBJ CBJ . . +R9A HBJ1 CBJ . . +R9A CBK CBJ HBK . +R9A HBK1 CBK . . +R9A HBK CBK . . +R9A NBL CBG . . +R9A NCA RU CCF . +R9A CCB NCA CCC . +R9A HCB CCB . . +R9A HCB1 CCB . . +R9A CCC CCB CCD . +R9A HCC CCC . . +R9A HCC1 CCC . . +R9A CCD CCC CCE . +R9A HCD CCD . . +R9A HCD1 CCD . . +R9A CCE CCD HCE . +R9A HCE1 CCE . . +R9A HCE CCE . . +R9A CCF NCA CCG . +R9A HCF CCF . . +R9A CCG CCF NCL . +R9A HCG CCG . . +R9A CCH CCG CCI . +R9A HCH CCH . . +R9A CCI CCH CCJ . +R9A HCI CCI . . +R9A CCJ CCI CCK . +R9A HCJ CCJ . . +R9A HCJ1 CCJ . . +R9A CCK CCJ HCK . +R9A HCK1 CCK . . +R9A HCK CCK . . +R9A NCL CCG . . +R9A NAD RU CAE . +R9A CAC NAD . . +R9A CAE NAD CAF . +R9A HAE CAE . . +R9A CAF CAE CAG . +R9A HAF CAF . . +R9A CAG CAF CAH . +R9A HAG CAG . . +R9A CAH CAG CAI . +R9A CAI CAH CAJ . +R9A HAI CAI . . +R9A CAJ CAI HAJ . +R9A HAJ CAJ . END +R9A CNE CNF . ADD +R9A CAK CAJ . ADD +R9A CAK CAB . ADD +R9A CAB CAC . ADD +R9A CAC CAH . ADD +R9A RU NCL . ADD +R9A RU NBL . ADD +R9A NCL CCK . ADD +R9A CCF CCE . ADD +R9A NBL CBK . ADD +R9A CBF CBE . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R9A CM2 C(NC[6a]C)(H)3 +R9A NNG N(C[6a]C[6a]2)(CH3)2 +R9A CM1 C(NC[6a]C)(H)3 +R9A CNE C[6a](C[6a]C[6a]H)2(NCC){1|C<3>,1|H<1>,1|O<2>} +R9A CNF C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +R9A CNA C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|H<1>,1|N<3>} +R9A CNB C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +R9A CNC C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|N<3>,1|O<2>} +R9A CND C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +R9A OL5 O(C[6a]C[6a]2)(CCHH) +R9A CL4 C(OC[6a])(CCHH)(H)2 +R9A CL3 C(CCHH)(CHHO)(H)2 +R9A CL2 C(CCHH)2(H)2 +R9A CL1 C(CCHH)2(H)2 +R9A CAK C[6,6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(C[6]C[6]C){1|N<2>,2|C<3>,2|H<1>} +R9A CAJ C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6,6a]H)(H){1|C<4>,1|N<2>,3|C<3>} +R9A CAB C[6,6a](C[6,6a]C[6,6a]N[6])(C[6,6a]C[6a]C[6])(N[6]C[6]){1|C<4>,2|H<1>,4|C<3>} +R9A CAC C[6,6a](C[6,6a]C[6,6a]N[6])(C[6,6a]C[6a]C[6])(N[6]C[6]){3|H<1>,4|C<3>} +R9A CAH C[6,6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(C[6]C[6]H){1|N<2>,2|C<3>,2|H<1>} +R9A CA0 C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCHH){1|N<2>,2|C<3>,2|H<1>} +R9A CAI C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +R9A CAG C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(H){1|N<2>,2|C<3>,2|H<1>} +R9A CAF C[6](C[6]C[6,6a]H)(C[6]N[6]H)(H){2|C<3>} +R9A CAE C[6](N[6]C[6,6a])(C[6]C[6]H)(H){1|H<1>,2|C<3>} +R9A NAD N[6](C[6,6a]C[6,6a]2)(C[6]C[6]H){1|H<1>,1|N<2>,3|C<3>} +R9A NAA N[6](C[6,6a]C[6,6a]2)(C[6]C[6]H){1|H<1>,1|N<2>,3|C<3>} +R9A CAN C[6](N[6]C[6,6a])(C[6]C[6]H)(H){1|C<4>,2|C<3>} +R9A CAM C[6](C[6]C[6,6a]C)(C[6]N[6]H)(H){2|C<3>} +R9A NCL N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>} +R9A CCK C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +R9A CCJ C[6](C[6]N[6]HH)(C[6]C[6]H)(H)2{1|C<4>,1|H<1>} +R9A CCI C[6](C[6]C[6]HH)(C[6]C[6]H)(H){1|C<4>,1|N<2>,3|H<1>} +R9A CCG C[6](C[6]C[6]N[6]H)(C[6]C[6]H)(N[6]C[6])(H){3|C<4>,5|H<1>} +R9A CCH C[6](C[6]C[6]N[6]H)(C[6]C[6]H)(H){1|N<2>,2|C<4>,3|H<1>} +R9A CCF C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){1|C<3>,2|C<4>,5|H<1>} +R9A CCE C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,3|H<1>} +R9A CCD C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +R9A CCC C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +R9A CCB C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +R9A NCA N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,5|H<1>} +R9A NBL N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} +R9A CBK C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +R9A CL0 C(CCHH)2(H)2 +R9A CBJ C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +R9A CBI C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +R9A CL6 C(CCHH)2(H)2 +R9A CL7 C(CC[6]HH)(CCHH)(H)2 +R9A CL5 C(CCHH)2(H)2 +R9A CBG C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} +R9A CL8 C(C[6]C[6,6a]C[6])(CCHH)(H)2 +R9A CBH C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} +R9A CBF C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} +R9A CBE C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} +R9A CBD C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +R9A CBC C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +R9A CBB C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +R9A NBA N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} +R9A HM23 H(CHHN) +R9A HM22 H(CHHN) +R9A HM21 H(CHHN) +R9A HM13 H(CHHN) +R9A HM12 H(CHHN) +R9A HM11 H(CHHN) +R9A HNF H(C[6a]C[6a]2) +R9A HNB H(C[6a]C[6a]2) +R9A HNC H(C[6a]C[6a]2) +R9A HND H(C[6a]C[6a]2) +R9A HL91 H(CCHO) +R9A HL92 H(CCHO) +R9A HL81 H(CCCH) +R9A HL82 H(CCCH) +R9A HL71 H(CCCH) +R9A HL72 H(CCCH) +R9A HL61 H(CCCH) +R9A HL62 H(CCCH) +R9A HAJ H(C[6a]C[6,6a]C[6a]) +R9A HAI H(C[6a]C[6,6a]C[6a]) +R9A HAG H(C[6]C[6,6a]C[6]) +R9A HAF H(C[6]C[6]2) +R9A HAE H(C[6]C[6]N[6]) +R9A HAN H(C[6]C[6]N[6]) +R9A HAM H(C[6]C[6]2) +R9A HCK H(C[6]C[6]N[6]H) +R9A HCK1 H(C[6]C[6]N[6]H) +R9A HCJ H(C[6]C[6]2H) +R9A HCJ1 H(C[6]C[6]2H) +R9A HCI H(C[6]C[6]2) +R9A HCG H(C[6]C[6]2N[6]) +R9A HCH H(C[6]C[6]2) +R9A HCF H(C[6]C[6]2N[6]) +R9A HCE H(C[6]C[6]2H) +R9A HCE1 H(C[6]C[6]2H) +R9A HCD H(C[6]C[6]2H) +R9A HCD1 H(C[6]C[6]2H) +R9A HCC H(C[6]C[6]2H) +R9A HCC1 H(C[6]C[6]2H) +R9A HCB H(C[6]C[6]N[6]H) +R9A HCB1 H(C[6]C[6]N[6]H) +R9A HBK H(C[6]C[6]N[6]H) +R9A HBK1 H(C[6]C[6]N[6]H) +R9A HL51 H(CCCH) +R9A HL52 H(CCCH) +R9A HBJ H(C[6]C[6]2H) +R9A HBJ1 H(C[6]C[6]2H) +R9A HBI H(C[6]C[6]2H) +R9A HBI1 H(C[6]C[6]2H) +R9A HL31 H(CCCH) +R9A HL32 H(CCCH) +R9A HL21 H(CCCH) +R9A HL22 H(CCCH) +R9A HL41 H(CCCH) +R9A HL42 H(CCCH) +R9A HBG H(C[6]C[6]2N[6]) +R9A HL11 H(CC[6]CH) +R9A HL12 H(CC[6]CH) +R9A HBH H(C[6]C[6]2H) +R9A HBH1 H(C[6]C[6]2H) +R9A HBF H(C[6]C[6]2N[6]) +R9A HBE H(C[6]C[6]2H) +R9A HBE1 H(C[6]C[6]2H) +R9A HBD H(C[6]C[6]2H) +R9A HBD1 H(C[6]C[6]2H) +R9A HBC H(C[6]C[6]2H) +R9A HBC1 H(C[6]C[6]2H) +R9A HBB H(C[6]C[6]N[6]H) +R9A HBB1 H(C[6]C[6]N[6]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R9A CM2 NNG single 1.466 0.020 1.466 0.020 -R9A HM23 CM2 single 1.089 0.010 0.989 0.005 -R9A HM22 CM2 single 1.089 0.010 0.989 0.005 -R9A HM21 CM2 single 1.089 0.010 0.989 0.005 -R9A NNG CM1 single 1.465 0.020 1.465 0.020 -R9A CNE NNG single 1.396 0.020 1.396 0.020 -R9A HM13 CM1 single 1.089 0.010 0.989 0.005 -R9A HM12 CM1 single 1.089 0.010 0.989 0.005 -R9A HM11 CM1 single 1.089 0.010 0.989 0.005 -R9A CNE CNF single 1.389 0.020 1.389 0.020 -R9A CND CNE double 1.390 0.020 1.390 0.020 -R9A CNF CNA double 1.386 0.020 1.386 0.020 -R9A HNF CNF single 1.082 0.013 0.975 0.010 -R9A CNA CNB single 1.388 0.020 1.388 0.020 -R9A OL5 CNA single 1.359 0.020 1.359 0.020 -R9A CNB CNC double 1.382 0.020 1.382 0.020 -R9A HNB CNB single 1.082 0.013 0.975 0.010 -R9A CNC CND single 1.381 0.020 1.381 0.020 -R9A HNC CNC single 1.082 0.013 0.975 0.010 -R9A HND CND single 1.082 0.013 0.975 0.010 -R9A CL4 OL5 single 1.429 0.020 1.429 0.020 -R9A CL3 CL4 single 1.529 0.020 1.529 0.020 -R9A HL91 CL4 single 1.089 0.010 0.989 0.005 -R9A HL92 CL4 single 1.089 0.010 0.989 0.005 -R9A CL2 CL3 single 1.530 0.020 1.530 0.020 -R9A HL81 CL3 single 1.089 0.010 0.989 0.005 -R9A HL82 CL3 single 1.089 0.010 0.989 0.005 -R9A CL1 CL2 single 1.530 0.020 1.530 0.020 -R9A HL71 CL2 single 1.089 0.010 0.989 0.005 -R9A HL72 CL2 single 1.089 0.010 0.989 0.005 -R9A CL0 CL1 single 1.530 0.020 1.530 0.020 -R9A HL61 CL1 single 1.089 0.010 0.989 0.005 -R9A HL62 CL1 single 1.089 0.010 0.989 0.005 -R9A CAK CAJ single 1.458 0.020 1.458 0.020 -R9A CAK CAB single 1.471 0.020 1.471 0.020 -R9A CAK CA0 double 1.388 0.020 1.388 0.020 -R9A CAJ CAI double 1.356 0.020 1.356 0.020 -R9A HAJ CAJ single 1.082 0.013 0.975 0.010 -R9A CAB CAC double 1.323 0.020 1.323 0.020 -R9A CAB NAA single 1.399 0.020 1.399 0.020 -R9A CAC CAH single 1.468 0.020 1.468 0.020 -R9A CAC NAD single 1.398 0.020 1.398 0.020 -R9A CAI CAH single 1.458 0.020 1.458 0.020 -R9A CAH CAG double 1.389 0.020 1.389 0.020 -R9A CAM CA0 single 1.410 0.020 1.410 0.020 -R9A CA0 CL8 single 1.506 0.020 1.506 0.020 -R9A HAI CAI single 1.082 0.013 0.975 0.010 -R9A CAG CAF single 1.409 0.020 1.409 0.020 -R9A HAG CAG single 1.082 0.013 0.975 0.010 -R9A CAF CAE double 1.347 0.020 1.347 0.020 -R9A HAF CAF single 1.082 0.013 0.975 0.010 -R9A CAE NAD single 1.387 0.020 1.387 0.020 -R9A HAE CAE single 1.082 0.013 0.975 0.010 -R9A NAD RU single 2.033 0.020 2.033 0.020 -R9A NAA CAN single 1.386 0.020 1.386 0.020 -R9A RU NAA single 2.036 0.020 2.036 0.020 -R9A CAN CAM double 1.347 0.020 1.347 0.020 -R9A HAN CAN single 1.082 0.013 0.975 0.010 -R9A HAM CAM single 1.082 0.013 0.975 0.010 -R9A RU NCL single 2.120 0.020 2.120 0.020 -R9A NCA RU single 2.102 0.020 2.102 0.020 -R9A RU NBL single 2.116 0.020 2.116 0.020 -R9A NBA RU single 2.122 0.020 2.122 0.020 -R9A NCL CCK single 1.448 0.020 1.448 0.020 -R9A NCL CCG single 1.484 0.020 1.484 0.020 -R9A CCK CCJ single 1.536 0.020 1.536 0.020 -R9A HCK CCK single 1.089 0.010 0.989 0.005 -R9A HCK1 CCK single 1.089 0.010 0.989 0.005 -R9A CCJ CCI single 1.531 0.020 1.531 0.020 -R9A HCJ CCJ single 1.089 0.010 0.989 0.005 -R9A HCJ1 CCJ single 1.089 0.010 0.989 0.005 -R9A CCI CCH double 1.539 0.020 1.539 0.020 -R9A HCI CCI single 1.082 0.013 0.975 0.010 -R9A CCH CCG single 1.521 0.020 1.521 0.020 -R9A CCG CCF single 1.514 0.020 1.514 0.020 -R9A HCG CCG single 1.089 0.010 0.989 0.005 -R9A HCH CCH single 1.082 0.013 0.975 0.010 -R9A CCF CCE single 1.522 0.020 1.522 0.020 -R9A CCF NCA single 1.469 0.020 1.469 0.020 -R9A HCF CCF single 1.089 0.010 0.989 0.005 -R9A CCE CCD single 1.545 0.020 1.545 0.020 -R9A HCE CCE single 1.089 0.010 0.989 0.005 -R9A HCE1 CCE single 1.089 0.010 0.989 0.005 -R9A CCD CCC single 1.534 0.020 1.534 0.020 -R9A HCD CCD single 1.089 0.010 0.989 0.005 -R9A HCD1 CCD single 1.089 0.010 0.989 0.005 -R9A CCC CCB single 1.547 0.020 1.547 0.020 -R9A HCC CCC single 1.089 0.010 0.989 0.005 -R9A HCC1 CCC single 1.089 0.010 0.989 0.005 -R9A CCB NCA single 1.435 0.020 1.435 0.020 -R9A HCB CCB single 1.089 0.010 0.989 0.005 -R9A HCB1 CCB single 1.089 0.010 0.989 0.005 -R9A NBL CBK single 1.440 0.020 1.440 0.020 -R9A NBL CBG single 1.481 0.020 1.481 0.020 -R9A CBK CBJ single 1.535 0.020 1.535 0.020 -R9A HBK CBK single 1.089 0.010 0.989 0.005 -R9A HBK1 CBK single 1.089 0.010 0.989 0.005 -R9A CL5 CL0 single 1.530 0.020 1.530 0.020 -R9A HL51 CL0 single 1.089 0.010 0.989 0.005 -R9A HL52 CL0 single 1.089 0.010 0.989 0.005 -R9A CBJ CBI single 1.528 0.020 1.528 0.020 -R9A HBJ CBJ single 1.089 0.010 0.989 0.005 -R9A HBJ1 CBJ single 1.089 0.010 0.989 0.005 -R9A CBI CBH single 1.544 0.020 1.544 0.020 -R9A HBI CBI single 1.089 0.010 0.989 0.005 -R9A HBI1 CBI single 1.089 0.010 0.989 0.005 -R9A CL7 CL6 single 1.530 0.020 1.530 0.020 -R9A CL6 CL5 single 1.530 0.020 1.530 0.020 -R9A HL31 CL6 single 1.089 0.010 0.989 0.005 -R9A HL32 CL6 single 1.089 0.010 0.989 0.005 -R9A CL8 CL7 single 1.530 0.020 1.530 0.020 -R9A HL21 CL7 single 1.089 0.010 0.989 0.005 -R9A HL22 CL7 single 1.089 0.010 0.989 0.005 -R9A HL41 CL5 single 1.089 0.010 0.989 0.005 -R9A HL42 CL5 single 1.089 0.010 0.989 0.005 -R9A CBH CBG single 1.523 0.020 1.523 0.020 -R9A CBG CBF single 1.495 0.020 1.495 0.020 -R9A HBG CBG single 1.089 0.010 0.989 0.005 -R9A HL11 CL8 single 1.089 0.010 0.989 0.005 -R9A HL12 CL8 single 1.089 0.010 0.989 0.005 -R9A HBH CBH single 1.089 0.010 0.989 0.005 -R9A HBH1 CBH single 1.089 0.010 0.989 0.005 -R9A CBF CBE single 1.503 0.020 1.503 0.020 -R9A CBF NBA single 1.495 0.020 1.495 0.020 -R9A HBF CBF single 1.089 0.010 0.989 0.005 -R9A CBE CBD single 1.322 0.020 1.322 0.020 -R9A HBE CBE single 1.089 0.010 0.989 0.005 -R9A CBD CBC single 1.501 0.020 1.501 0.020 -R9A HBD CBD single 1.089 0.010 0.989 0.005 -R9A CBC CBB single 1.528 0.020 1.528 0.020 -R9A HBC CBC single 1.089 0.010 0.989 0.005 -R9A HBC1 CBC single 1.089 0.010 0.989 0.005 -R9A CBB NBA single 1.455 0.020 1.455 0.020 -R9A HBB CBB single 1.089 0.010 0.989 0.005 -R9A HBB1 CBB single 1.089 0.010 0.989 0.005 -R9A HBE0 CBE single 1.089 0.010 0.989 0.005 -R9A HBD0 CBD single 1.089 0.010 0.989 0.005 +R9A NAD RU SINGLE n 2.07 0.06 2.07 0.06 +R9A NAA RU SINGLE n 2.07 0.06 2.07 0.06 +R9A RU NCL SINGLE n 2.07 0.06 2.07 0.06 +R9A RU NCA SINGLE n 2.07 0.06 2.07 0.06 +R9A RU NBL SINGLE n 2.07 0.06 2.07 0.06 +R9A RU NBA SINGLE n 2.07 0.06 2.07 0.06 +R9A CM2 NNG SINGLE n 1.448 0.0137 1.448 0.0137 +R9A NNG CM1 SINGLE n 1.448 0.0137 1.448 0.0137 +R9A NNG CNE SINGLE n 1.373 0.0114 1.373 0.0114 +R9A CNE CNF DOUBLE y 1.405 0.0100 1.405 0.0100 +R9A CNE CND SINGLE y 1.405 0.0126 1.405 0.0126 +R9A CNF CNA SINGLE y 1.389 0.0100 1.389 0.0100 +R9A CNA CNB DOUBLE y 1.385 0.0121 1.385 0.0121 +R9A CNA OL5 SINGLE n 1.372 0.0112 1.372 0.0112 +R9A CNB CNC SINGLE y 1.379 0.0110 1.379 0.0110 +R9A CNC CND DOUBLE y 1.384 0.0100 1.384 0.0100 +R9A OL5 CL4 SINGLE n 1.439 0.0123 1.439 0.0123 +R9A CL4 CL3 SINGLE n 1.504 0.0190 1.504 0.0190 +R9A CL3 CL2 SINGLE n 1.526 0.0107 1.526 0.0107 +R9A CL2 CL1 SINGLE n 1.523 0.0122 1.523 0.0122 +R9A CL1 CL0 SINGLE n 1.523 0.0122 1.523 0.0122 +R9A CAK CAJ SINGLE y 1.432 0.0169 1.432 0.0169 +R9A CAK CAB SINGLE y 1.398 0.0113 1.398 0.0113 +R9A CAK CA0 DOUBLE n 1.429 0.0200 1.429 0.0200 +R9A CAJ CAI DOUBLE y 1.344 0.0164 1.344 0.0164 +R9A CAB CAC DOUBLE y 1.407 0.0200 1.407 0.0200 +R9A CAB NAA SINGLE n 1.368 0.0200 1.368 0.0200 +R9A CAC CAH SINGLE y 1.404 0.0146 1.404 0.0146 +R9A CAC NAD SINGLE n 1.368 0.0200 1.368 0.0200 +R9A CAH CAI SINGLE y 1.431 0.0129 1.431 0.0129 +R9A CAH CAG DOUBLE n 1.403 0.0133 1.403 0.0133 +R9A CA0 CAM SINGLE n 1.388 0.0156 1.388 0.0156 +R9A CA0 CL8 SINGLE n 1.505 0.0170 1.505 0.0170 +R9A CAG CAF SINGLE n 1.360 0.0140 1.360 0.0140 +R9A CAF CAE DOUBLE n 1.400 0.0114 1.400 0.0114 +R9A CAE NAD SINGLE n 1.320 0.0152 1.320 0.0152 +R9A NAA CAN SINGLE n 1.320 0.0152 1.320 0.0152 +R9A CAN CAM DOUBLE n 1.400 0.0114 1.400 0.0114 +R9A NCL CCK SINGLE n 1.447 0.0200 1.447 0.0200 +R9A NCL CCG SINGLE n 1.467 0.0200 1.467 0.0200 +R9A CCK CCJ SINGLE n 1.507 0.0128 1.507 0.0128 +R9A CCJ CCI SINGLE n 1.457 0.0200 1.457 0.0200 +R9A CCI CCH DOUBLE n 1.321 0.0100 1.321 0.0100 +R9A CCG CCH SINGLE n 1.495 0.0100 1.495 0.0100 +R9A CCG CCF SINGLE n 1.532 0.0131 1.532 0.0131 +R9A CCF CCE SINGLE n 1.513 0.0111 1.513 0.0111 +R9A CCF NCA SINGLE n 1.467 0.0200 1.467 0.0200 +R9A CCE CCD SINGLE n 1.524 0.0198 1.524 0.0198 +R9A CCD CCC SINGLE n 1.518 0.0119 1.518 0.0119 +R9A CCC CCB SINGLE n 1.501 0.0100 1.501 0.0100 +R9A CCB NCA SINGLE n 1.463 0.0200 1.463 0.0200 +R9A NBL CBK SINGLE n 1.463 0.0200 1.463 0.0200 +R9A NBL CBG SINGLE n 1.467 0.0200 1.467 0.0200 +R9A CBK CBJ SINGLE n 1.501 0.0100 1.501 0.0100 +R9A CL0 CL5 SINGLE n 1.523 0.0122 1.523 0.0122 +R9A CBJ CBI SINGLE n 1.518 0.0119 1.518 0.0119 +R9A CBI CBH SINGLE n 1.524 0.0198 1.524 0.0198 +R9A CL6 CL7 SINGLE n 1.525 0.0100 1.525 0.0100 +R9A CL6 CL5 SINGLE n 1.523 0.0122 1.523 0.0122 +R9A CL7 CL8 SINGLE n 1.522 0.0200 1.522 0.0200 +R9A CBG CBH SINGLE n 1.513 0.0111 1.513 0.0111 +R9A CBG CBF SINGLE n 1.536 0.0170 1.536 0.0170 +R9A CBF CBE SINGLE n 1.513 0.0111 1.513 0.0111 +R9A CBF NBA SINGLE n 1.467 0.0200 1.467 0.0200 +R9A CBE CBD SINGLE n 1.524 0.0198 1.524 0.0198 +R9A CBD CBC SINGLE n 1.518 0.0119 1.518 0.0119 +R9A CBC CBB SINGLE n 1.501 0.0100 1.501 0.0100 +R9A CBB NBA SINGLE n 1.463 0.0200 1.463 0.0200 +R9A CM2 HM23 SINGLE n 1.092 0.0100 0.973 0.0189 +R9A CM2 HM22 SINGLE n 1.092 0.0100 0.973 0.0189 +R9A CM2 HM21 SINGLE n 1.092 0.0100 0.973 0.0189 +R9A CM1 HM13 SINGLE n 1.092 0.0100 0.973 0.0189 +R9A CM1 HM12 SINGLE n 1.092 0.0100 0.973 0.0189 +R9A CM1 HM11 SINGLE n 1.092 0.0100 0.973 0.0189 +R9A CNF HNF SINGLE n 1.085 0.0150 0.941 0.0160 +R9A CNB HNB SINGLE n 1.085 0.0150 0.945 0.0200 +R9A CNC HNC SINGLE n 1.085 0.0150 0.941 0.0137 +R9A CND HND SINGLE n 1.085 0.0150 0.942 0.0189 +R9A CL4 HL91 SINGLE n 1.092 0.0100 0.983 0.0200 +R9A CL4 HL92 SINGLE n 1.092 0.0100 0.983 0.0200 +R9A CL3 HL81 SINGLE n 1.092 0.0100 0.982 0.0161 +R9A CL3 HL82 SINGLE n 1.092 0.0100 0.982 0.0161 +R9A CL2 HL71 SINGLE n 1.092 0.0100 0.982 0.0163 +R9A CL2 HL72 SINGLE n 1.092 0.0100 0.982 0.0163 +R9A CL1 HL61 SINGLE n 1.092 0.0100 0.982 0.0163 +R9A CL1 HL62 SINGLE n 1.092 0.0100 0.982 0.0163 +R9A CAJ HAJ SINGLE n 1.085 0.0150 0.938 0.0161 +R9A CAI HAI SINGLE n 1.085 0.0150 0.938 0.0161 +R9A CAG HAG SINGLE n 1.085 0.0150 0.939 0.0163 +R9A CAF HAF SINGLE n 1.085 0.0150 0.938 0.0165 +R9A CAE HAE SINGLE n 1.085 0.0150 0.941 0.0103 +R9A CAN HAN SINGLE n 1.085 0.0150 0.941 0.0103 +R9A CAM HAM SINGLE n 1.085 0.0150 0.942 0.0100 +R9A CCK HCK SINGLE n 1.092 0.0100 0.977 0.0200 +R9A CCK HCK1 SINGLE n 1.092 0.0100 0.977 0.0200 +R9A CCJ HCJ SINGLE n 1.092 0.0100 0.977 0.0200 +R9A CCJ HCJ1 SINGLE n 1.092 0.0100 0.977 0.0200 +R9A CCI HCI SINGLE n 1.085 0.0150 0.947 0.0200 +R9A CCG HCG SINGLE n 1.092 0.0100 0.988 0.0200 +R9A CCH HCH SINGLE n 1.085 0.0150 0.948 0.0129 +R9A CCF HCF SINGLE n 1.092 0.0100 0.987 0.0177 +R9A CCE HCE SINGLE n 1.092 0.0100 0.984 0.0100 +R9A CCE HCE1 SINGLE n 1.092 0.0100 0.984 0.0100 +R9A CCD HCD SINGLE n 1.092 0.0100 0.982 0.0118 +R9A CCD HCD1 SINGLE n 1.092 0.0100 0.982 0.0118 +R9A CCC HCC SINGLE n 1.092 0.0100 0.955 0.0164 +R9A CCC HCC1 SINGLE n 1.092 0.0100 0.955 0.0164 +R9A CCB HCB SINGLE n 1.092 0.0100 0.957 0.0111 +R9A CCB HCB1 SINGLE n 1.092 0.0100 0.957 0.0111 +R9A CBK HBK SINGLE n 1.092 0.0100 0.957 0.0111 +R9A CBK HBK1 SINGLE n 1.092 0.0100 0.957 0.0111 +R9A CL0 HL51 SINGLE n 1.092 0.0100 0.982 0.0163 +R9A CL0 HL52 SINGLE n 1.092 0.0100 0.982 0.0163 +R9A CBJ HBJ SINGLE n 1.092 0.0100 0.955 0.0164 +R9A CBJ HBJ1 SINGLE n 1.092 0.0100 0.955 0.0164 +R9A CBI HBI SINGLE n 1.092 0.0100 0.982 0.0118 +R9A CBI HBI1 SINGLE n 1.092 0.0100 0.982 0.0118 +R9A CL6 HL31 SINGLE n 1.092 0.0100 0.982 0.0163 +R9A CL6 HL32 SINGLE n 1.092 0.0100 0.982 0.0163 +R9A CL7 HL21 SINGLE n 1.092 0.0100 0.982 0.0161 +R9A CL7 HL22 SINGLE n 1.092 0.0100 0.982 0.0161 +R9A CL5 HL41 SINGLE n 1.092 0.0100 0.982 0.0163 +R9A CL5 HL42 SINGLE n 1.092 0.0100 0.982 0.0163 +R9A CBG HBG SINGLE n 1.092 0.0100 0.987 0.0177 +R9A CL8 HL11 SINGLE n 1.092 0.0100 0.984 0.0103 +R9A CL8 HL12 SINGLE n 1.092 0.0100 0.984 0.0103 +R9A CBH HBH SINGLE n 1.092 0.0100 0.984 0.0100 +R9A CBH HBH1 SINGLE n 1.092 0.0100 0.984 0.0100 +R9A CBF HBF SINGLE n 1.092 0.0100 0.987 0.0177 +R9A CBE HBE SINGLE n 1.092 0.0100 0.984 0.0100 +R9A CBE HBE1 SINGLE n 1.092 0.0100 0.984 0.0100 +R9A CBD HBD SINGLE n 1.092 0.0100 0.982 0.0118 +R9A CBD HBD1 SINGLE n 1.092 0.0100 0.982 0.0118 +R9A CBC HBC SINGLE n 1.092 0.0100 0.955 0.0164 +R9A CBC HBC1 SINGLE n 1.092 0.0100 0.955 0.0164 +R9A CBB HBB SINGLE n 1.092 0.0100 0.957 0.0111 +R9A CBB HBB1 SINGLE n 1.092 0.0100 0.957 0.0111 loop_ _chem_comp_angle.comp_id @@ -446,277 +579,277 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -R9A HM13 CM1 HM12 109.489 3.000 -R9A HM13 CM1 HM11 109.476 3.000 -R9A HM12 CM1 HM11 109.509 3.000 -R9A HM13 CM1 NNG 109.459 3.000 -R9A HM12 CM1 NNG 109.428 3.000 -R9A HM11 CM1 NNG 109.467 3.000 -R9A CM1 NNG CM2 119.980 3.000 -R9A CM1 NNG CNE 120.021 3.000 -R9A CM2 NNG CNE 119.999 3.000 -R9A NNG CM2 HM21 109.446 3.000 -R9A NNG CM2 HM22 109.477 3.000 -R9A NNG CM2 HM23 109.416 3.000 -R9A HM21 CM2 HM22 109.523 3.000 -R9A HM21 CM2 HM23 109.478 3.000 -R9A HM22 CM2 HM23 109.487 3.000 -R9A NNG CNE CND 120.068 3.000 -R9A NNG CNE CNF 120.042 3.000 -R9A CND CNE CNF 119.890 3.000 -R9A CNE CND HND 119.967 3.000 -R9A CNE CND CNC 120.045 3.000 -R9A HND CND CNC 119.988 3.000 -R9A CND CNC HNC 119.905 3.000 -R9A CND CNC CNB 120.143 3.000 -R9A HNC CNC CNB 119.951 3.000 -R9A CNC CNB HNB 119.959 3.000 -R9A CNC CNB CNA 120.065 3.000 -R9A HNB CNB CNA 119.976 3.000 -R9A CNB CNA CNF 120.035 3.000 -R9A CNB CNA OL5 120.019 3.000 -R9A CNF CNA OL5 119.946 3.000 -R9A CNA CNF HNF 120.147 3.000 -R9A CNA CNF CNE 119.820 3.000 -R9A HNF CNF CNE 120.031 3.000 -R9A CNA OL5 CL4 106.812 3.000 -R9A OL5 CL4 HL91 109.444 3.000 -R9A OL5 CL4 HL92 109.464 3.000 -R9A OL5 CL4 CL3 109.523 3.000 -R9A HL91 CL4 HL92 109.459 3.000 -R9A HL91 CL4 CL3 109.463 3.000 -R9A HL92 CL4 CL3 109.475 3.000 -R9A CL4 CL3 HL81 109.463 3.000 -R9A CL4 CL3 HL82 109.475 3.000 -R9A CL4 CL3 CL2 109.506 3.000 -R9A HL81 CL3 HL82 109.459 3.000 -R9A HL81 CL3 CL2 109.447 3.000 -R9A HL82 CL3 CL2 109.478 3.000 -R9A CL3 CL2 HL71 109.447 3.000 -R9A CL3 CL2 HL72 109.478 3.000 -R9A CL3 CL2 CL1 109.483 3.000 -R9A HL71 CL2 HL72 109.459 3.000 -R9A HL71 CL2 CL1 109.450 3.000 -R9A HL72 CL2 CL1 109.511 3.000 -R9A CL2 CL1 HL61 109.450 3.000 -R9A CL2 CL1 HL62 109.511 3.000 -R9A CL2 CL1 CL0 109.483 3.000 -R9A HL61 CL1 HL62 109.459 3.000 -R9A HL61 CL1 CL0 109.447 3.000 -R9A HL62 CL1 CL0 109.478 3.000 -R9A CL1 CL0 HL51 109.447 3.000 -R9A CL1 CL0 HL52 109.519 3.000 -R9A CL1 CL0 CL5 109.521 3.000 -R9A HL51 CL0 HL52 109.467 3.000 -R9A HL51 CL0 CL5 109.454 3.000 -R9A HL52 CL0 CL5 109.419 3.000 -R9A CL0 CL5 HL41 109.454 3.000 -R9A CL0 CL5 HL42 109.420 3.000 -R9A CL0 CL5 CL6 109.521 3.000 -R9A HL41 CL5 HL42 109.467 3.000 -R9A HL41 CL5 CL6 109.447 3.000 -R9A HL42 CL5 CL6 109.519 3.000 -R9A CL5 CL6 HL31 109.447 3.000 -R9A CL5 CL6 HL32 109.478 3.000 -R9A CL5 CL6 CL7 109.483 3.000 -R9A HL31 CL6 HL32 109.459 3.000 -R9A HL31 CL6 CL7 109.450 3.000 -R9A HL32 CL6 CL7 109.511 3.000 -R9A CL6 CL7 HL21 109.450 3.000 -R9A CL6 CL7 HL22 109.511 3.000 -R9A CL6 CL7 CL8 109.463 3.000 -R9A HL21 CL7 HL22 109.459 3.000 -R9A HL21 CL7 CL8 109.478 3.000 -R9A HL22 CL7 CL8 109.466 3.000 -R9A CL7 CL8 HL11 109.478 3.000 -R9A CL7 CL8 HL12 109.435 3.000 -R9A CL7 CL8 CA0 109.479 3.000 -R9A HL11 CL8 HL12 109.511 3.000 -R9A HL11 CL8 CA0 109.480 3.000 -R9A HL12 CL8 CA0 109.444 3.000 -R9A CL8 CA0 CAK 121.072 3.000 -R9A CL8 CA0 CAM 119.518 3.000 -R9A CAK CA0 CAM 119.408 3.000 -R9A CA0 CAK CAJ 122.573 3.000 -R9A CA0 CAK CAB 118.092 3.000 -R9A CAJ CAK CAB 119.334 3.000 -R9A CA0 CAM HAM 119.267 3.000 -R9A CA0 CAM CAN 121.816 3.000 -R9A HAM CAM CAN 118.916 3.000 -R9A CAM CAN HAN 117.655 3.000 -R9A CAM CAN NAA 121.733 3.000 -R9A HAN CAN NAA 120.595 3.000 -R9A CAN NAA CAB 118.903 3.000 -R9A CAN NAA RU 133.215 3.000 -R9A CAB NAA RU 107.882 3.000 -R9A NAA CAB CAK 119.758 3.000 -R9A NAA CAB CAC 119.768 3.000 -R9A CAK CAB CAC 120.473 3.000 -R9A NAA RU NBA 92.069 3.000 -R9A NAA RU NCA 91.048 3.000 -R9A NAA RU NAD 83.716 3.000 -R9A NAA RU NCL 95.281 3.000 -R9A NAA RU NBL 167.145 3.000 -R9A NBA RU NCA 173.486 3.000 -R9A NBA RU NAD 93.336 3.000 -R9A NCA RU NAD 92.689 3.000 -R9A NCL RU NBL 87.665 3.000 -R9A NBA RU NCL 91.909 3.000 -R9A NCA RU NCL 82.107 3.000 -R9A NAD RU NCL 174.691 3.000 -R9A NBA RU NBL 75.303 3.000 -R9A NCA RU NBL 101.759 3.000 -R9A NAD RU NBL 94.457 3.000 -R9A RU NBA CBB 110.016 3.000 -R9A RU NBA CBF 105.048 3.000 -R9A CBB NBA CBF 104.120 3.000 -R9A NBA CBB HBB 109.547 3.000 -R9A NBA CBB HBB1 109.688 3.000 -R9A NBA CBB CBC 111.093 3.000 -R9A HBB CBB HBB1 109.336 3.000 -R9A HBB CBB CBC 108.204 3.000 -R9A HBB1 CBB CBC 108.939 3.000 -R9A CBB CBC HBC 108.316 3.000 -R9A CBB CBC HBC1 108.658 3.000 -R9A CBB CBC CBD 114.482 3.000 -R9A HBC CBC HBC1 108.138 3.000 -R9A HBC CBC CBD 108.321 3.000 -R9A HBC1 CBC CBD 108.757 3.000 -R9A CBC CBD HBD 119.068 3.000 -R9A CBC CBD HBD0 109.470 3.000 -R9A CBC CBD CBE 121.274 3.000 -R9A HBD CBD HBD0 107.900 3.000 -R9A HBD CBD CBE 119.658 3.000 -R9A HBD0 CBD CBE 109.470 3.000 -R9A CBD CBE HBE0 109.470 3.000 -R9A CBD CBE HBE 123.238 3.000 -R9A CBD CBE CBF 114.198 3.000 -R9A HBE0 CBE HBE 107.900 3.000 -R9A HBE0 CBE CBF 109.470 3.000 -R9A HBE CBE CBF 122.564 3.000 -R9A NBA CBF HBF 108.575 3.000 -R9A NBA CBF CBG 110.958 3.000 -R9A NBA CBF CBE 104.212 3.000 -R9A HBF CBF CBG 107.539 3.000 -R9A HBF CBF CBE 108.302 3.000 -R9A CBG CBF CBE 116.992 3.000 -R9A CBF CBG HBG 105.516 3.000 -R9A CBF CBG CBH 117.249 3.000 -R9A CBF CBG NBL 112.183 3.000 -R9A HBG CBG CBH 104.986 3.000 -R9A HBG CBG NBL 107.519 3.000 -R9A CBH CBG NBL 108.683 3.000 -R9A CBG CBH HBH 109.792 3.000 -R9A CBG CBH HBH1 109.792 3.000 -R9A CBG CBH CBI 104.368 3.000 -R9A HBH CBH HBH1 112.067 3.000 -R9A HBH CBH CBI 110.223 3.000 -R9A HBH1 CBH CBI 110.321 3.000 -R9A CBH CBI HBI 109.372 3.000 -R9A CBH CBI HBI1 109.598 3.000 -R9A CBH CBI CBJ 108.559 3.000 -R9A HBI CBI HBI1 109.864 3.000 -R9A HBI CBI CBJ 109.642 3.000 -R9A HBI1 CBI CBJ 109.784 3.000 -R9A CBI CBJ HBJ 108.928 3.000 -R9A CBI CBJ HBJ1 109.109 3.000 -R9A CBI CBJ CBK 112.544 3.000 -R9A HBJ CBJ HBJ1 108.358 3.000 -R9A HBJ CBJ CBK 108.801 3.000 -R9A HBJ1 CBJ CBK 109.016 3.000 -R9A CBJ CBK HBK1 105.861 3.000 -R9A CBJ CBK HBK 109.649 3.000 -R9A CBJ CBK NBL 111.466 3.000 -R9A HBK1 CBK HBK 109.689 3.000 -R9A HBK1 CBK NBL 107.829 3.000 -R9A HBK CBK NBL 112.129 3.000 -R9A CBG NBL RU 104.981 3.000 -R9A CBG NBL CBK 108.036 3.000 -R9A RU NBL CBK 112.495 3.000 -R9A RU NCA CCB 114.817 3.000 -R9A RU NCA CCF 108.035 3.000 -R9A CCB NCA CCF 109.494 3.000 -R9A NCA CCB HCB 111.210 3.000 -R9A NCA CCB HCB1 112.706 3.000 -R9A NCA CCB CCC 108.345 3.000 -R9A HCB CCB HCB1 109.805 3.000 -R9A HCB CCB CCC 108.487 3.000 -R9A HCB1 CCB CCC 106.064 3.000 -R9A CCB CCC HCC 109.033 3.000 -R9A CCB CCC HCC1 109.023 3.000 -R9A CCB CCC CCD 109.938 3.000 -R9A HCC CCC HCC1 110.127 3.000 -R9A HCC CCC CCD 109.326 3.000 -R9A HCC1 CCC CCD 109.382 3.000 -R9A CCC CCD HCD 109.529 3.000 -R9A CCC CCD HCD1 109.393 3.000 -R9A CCC CCD CCE 108.289 3.000 -R9A HCD CCD HCD1 110.330 3.000 -R9A HCD CCD CCE 109.684 3.000 -R9A HCD1 CCD CCE 109.583 3.000 -R9A CCD CCE HCE1 109.969 3.000 -R9A CCD CCE HCE 110.331 3.000 -R9A CCD CCE CCF 105.272 3.000 -R9A HCE1 CCE HCE 111.561 3.000 -R9A HCE1 CCE CCF 109.592 3.000 -R9A HCE CCE CCF 109.926 3.000 -R9A NCA CCF HCF 108.271 3.000 -R9A NCA CCF CCG 109.311 3.000 -R9A NCA CCF CCE 108.847 3.000 -R9A HCF CCF CCG 106.738 3.000 -R9A HCF CCF CCE 107.036 3.000 -R9A CCG CCF CCE 116.349 3.000 -R9A CCF CCG HCG 107.960 3.000 -R9A CCF CCG CCH 114.977 3.000 -R9A CCF CCG NCL 105.098 3.000 -R9A HCG CCG CCH 109.052 3.000 -R9A HCG CCG NCL 110.545 3.000 -R9A CCH CCG NCL 109.139 3.000 -R9A CCG CCH HCH 110.040 3.000 -R9A CCG CCH CCI 106.539 3.000 -R9A HCH CCH CCI 109.664 3.000 -R9A CCH CCI HCI 109.336 3.000 -R9A CCH CCI CCJ 108.851 3.000 -R9A HCI CCI CCJ 109.491 3.000 -R9A CCI CCJ HCJ 109.225 3.000 -R9A CCI CCJ HCJ1 109.314 3.000 -R9A CCI CCJ CCK 110.577 3.000 -R9A HCJ CCJ HCJ1 109.346 3.000 -R9A HCJ CCJ CCK 109.096 3.000 -R9A HCJ1 CCJ CCK 109.265 3.000 -R9A CCJ CCK HCK1 107.969 3.000 -R9A CCJ CCK HCK 109.722 3.000 -R9A CCJ CCK NCL 109.901 3.000 -R9A HCK1 CCK HCK 107.789 3.000 -R9A HCK1 CCK NCL 109.173 3.000 -R9A HCK CCK NCL 112.173 3.000 -R9A CCG NCL RU 105.141 3.000 -R9A CCG NCL CCK 109.300 3.000 -R9A RU NCL CCK 110.131 3.000 -R9A RU NAD CAC 107.879 3.000 -R9A RU NAD CAE 133.082 3.000 -R9A CAC NAD CAE 119.039 3.000 -R9A NAD CAC CAB 119.992 3.000 -R9A NAD CAC CAH 119.503 3.000 -R9A CAB CAC CAH 120.498 3.000 -R9A NAD CAE HAE 120.034 3.000 -R9A NAD CAE CAF 121.788 3.000 -R9A HAE CAE CAF 118.164 3.000 -R9A CAE CAF HAF 118.970 3.000 -R9A CAE CAF CAG 121.708 3.000 -R9A HAF CAF CAG 119.321 3.000 -R9A CAF CAG HAG 120.345 3.000 -R9A CAF CAG CAH 119.281 3.000 -R9A HAG CAG CAH 120.374 3.000 -R9A CAG CAH CAI 122.026 3.000 -R9A CAG CAH CAC 118.431 3.000 -R9A CAI CAH CAC 119.542 3.000 -R9A CAH CAI HAI 120.099 3.000 -R9A CAH CAI CAJ 119.868 3.000 -R9A HAI CAI CAJ 120.033 3.000 -R9A CAI CAJ HAJ 118.891 3.000 -R9A CAI CAJ CAK 120.113 3.000 -R9A HAJ CAJ CAK 120.996 3.000 +R9A RU NAD CAC 120.8630 5.0 +R9A RU NAD CAE 120.8630 5.0 +R9A RU NAA CAB 120.7070 5.0 +R9A RU NAA CAN 120.7070 5.0 +R9A RU NCL CCK 109.47 5.0 +R9A RU NCL CCG 109.47 5.0 +R9A RU NCA CCF 109.47 5.0 +R9A RU NCA CCB 109.47 5.0 +R9A RU NBL CBK 109.47 5.0 +R9A RU NBL CBG 109.47 5.0 +R9A RU NBA CBF 109.47 5.0 +R9A RU NBA CBB 109.47 5.0 +R9A NNG CM2 HM23 109.603 1.50 +R9A NNG CM2 HM22 109.603 1.50 +R9A NNG CM2 HM21 109.603 1.50 +R9A HM23 CM2 HM22 109.349 2.63 +R9A HM23 CM2 HM21 109.349 2.63 +R9A HM22 CM2 HM21 109.349 2.63 +R9A CM2 NNG CM1 117.772 3.00 +R9A CM2 NNG CNE 121.114 1.50 +R9A CM1 NNG CNE 121.114 1.50 +R9A NNG CM1 HM13 109.603 1.50 +R9A NNG CM1 HM12 109.603 1.50 +R9A NNG CM1 HM11 109.603 1.50 +R9A HM13 CM1 HM12 109.349 2.63 +R9A HM13 CM1 HM11 109.349 2.63 +R9A HM12 CM1 HM11 109.349 2.63 +R9A NNG CNE CNF 120.863 1.50 +R9A NNG CNE CND 121.345 1.50 +R9A CNF CNE CND 117.792 1.50 +R9A CNE CNF CNA 120.025 1.50 +R9A CNE CNF HNF 119.499 1.50 +R9A CNA CNF HNF 120.476 1.50 +R9A CNF CNA CNB 120.701 1.50 +R9A CNF CNA OL5 118.898 3.00 +R9A CNB CNA OL5 120.402 3.00 +R9A CNA CNB CNC 119.561 1.50 +R9A CNA CNB HNB 120.159 1.50 +R9A CNC CNB HNB 120.280 1.50 +R9A CNB CNC CND 121.431 1.50 +R9A CNB CNC HNC 119.241 1.50 +R9A CND CNC HNC 119.328 1.50 +R9A CNE CND CNC 120.490 1.50 +R9A CNE CND HND 119.529 1.50 +R9A CNC CND HND 119.981 1.50 +R9A CNA OL5 CL4 118.039 1.50 +R9A OL5 CL4 CL3 108.096 3.00 +R9A OL5 CL4 HL91 109.949 1.50 +R9A OL5 CL4 HL92 109.949 1.50 +R9A CL3 CL4 HL91 110.112 1.50 +R9A CL3 CL4 HL92 110.112 1.50 +R9A HL91 CL4 HL92 108.429 1.50 +R9A CL4 CL3 CL2 113.160 3.00 +R9A CL4 CL3 HL81 108.920 1.50 +R9A CL4 CL3 HL82 108.920 1.50 +R9A CL2 CL3 HL81 108.918 1.50 +R9A CL2 CL3 HL82 108.918 1.50 +R9A HL81 CL3 HL82 107.780 1.50 +R9A CL3 CL2 CL1 113.373 3.00 +R9A CL3 CL2 HL71 108.850 1.50 +R9A CL3 CL2 HL72 108.850 1.50 +R9A CL1 CL2 HL71 108.648 1.50 +R9A CL1 CL2 HL72 108.648 1.50 +R9A HL71 CL2 HL72 107.566 1.82 +R9A CL2 CL1 CL0 114.444 3.00 +R9A CL2 CL1 HL61 108.648 1.50 +R9A CL2 CL1 HL62 108.648 1.50 +R9A CL0 CL1 HL61 108.648 1.50 +R9A CL0 CL1 HL62 108.648 1.50 +R9A HL61 CL1 HL62 107.566 1.82 +R9A CAJ CAK CAB 118.845 1.90 +R9A CAJ CAK CA0 121.569 1.59 +R9A CAB CAK CA0 119.586 1.84 +R9A CAK CAJ CAI 121.597 1.50 +R9A CAK CAJ HAJ 118.931 1.50 +R9A CAI CAJ HAJ 119.472 1.50 +R9A CAK CAB CAC 119.919 1.50 +R9A CAK CAB NAA 121.249 1.50 +R9A CAC CAB NAA 118.831 1.50 +R9A CAB CAC CAH 119.919 1.50 +R9A CAB CAC NAD 119.143 1.50 +R9A CAH CAC NAD 120.938 1.50 +R9A CAC CAH CAI 118.845 1.90 +R9A CAC CAH CAG 119.392 3.00 +R9A CAI CAH CAG 121.762 1.50 +R9A CAK CA0 CAM 118.724 1.50 +R9A CAK CA0 CL8 119.375 1.71 +R9A CAM CA0 CL8 121.901 3.00 +R9A CAJ CAI CAH 120.873 1.50 +R9A CAJ CAI HAI 119.676 1.50 +R9A CAH CAI HAI 119.451 1.50 +R9A CAH CAG CAF 119.673 1.50 +R9A CAH CAG HAG 120.113 1.50 +R9A CAF CAG HAG 120.214 1.50 +R9A CAG CAF CAE 120.231 3.00 +R9A CAG CAF HAF 119.970 1.50 +R9A CAE CAF HAF 119.799 1.50 +R9A CAF CAE NAD 121.492 3.00 +R9A CAF CAE HAE 119.078 1.50 +R9A NAD CAE HAE 119.430 1.50 +R9A CAC NAD CAE 118.274 1.84 +R9A CAB NAA CAN 118.586 1.84 +R9A NAA CAN CAM 121.804 3.00 +R9A NAA CAN HAN 119.274 1.50 +R9A CAM CAN HAN 118.922 1.50 +R9A CA0 CAM CAN 120.051 2.73 +R9A CA0 CAM HAM 119.613 1.50 +R9A CAN CAM HAM 120.336 1.50 +R9A CCK NCL CCG 111.133 2.52 +R9A NCL CCK CCJ 109.396 1.50 +R9A NCL CCK HCK 108.644 3.00 +R9A NCL CCK HCK1 108.644 3.00 +R9A CCJ CCK HCK 109.822 1.50 +R9A CCJ CCK HCK1 109.822 1.50 +R9A HCK CCK HCK1 108.110 1.50 +R9A CCK CCJ CCI 110.905 3.00 +R9A CCK CCJ HCJ 109.796 1.50 +R9A CCK CCJ HCJ1 109.796 1.50 +R9A CCI CCJ HCJ 109.138 2.11 +R9A CCI CCJ HCJ1 109.138 2.11 +R9A HCJ CCJ HCJ1 107.785 1.50 +R9A CCJ CCI CCH 122.775 3.00 +R9A CCJ CCI HCI 118.914 1.50 +R9A CCH CCI HCI 118.311 3.00 +R9A NCL CCG CCH 113.561 3.00 +R9A NCL CCG CCF 109.378 3.00 +R9A NCL CCG HCG 108.335 2.43 +R9A CCH CCG CCF 111.831 3.00 +R9A CCH CCG HCG 108.545 2.95 +R9A CCF CCG HCG 108.654 1.87 +R9A CCI CCH CCG 122.933 2.58 +R9A CCI CCH HCH 118.761 3.00 +R9A CCG CCH HCH 118.306 2.82 +R9A CCG CCF CCE 112.583 3.00 +R9A CCG CCF NCA 109.378 3.00 +R9A CCG CCF HCF 109.196 1.50 +R9A CCE CCF NCA 111.943 3.00 +R9A CCE CCF HCF 108.939 1.69 +R9A NCA CCF HCF 108.335 2.43 +R9A CCF CCE CCD 111.291 3.00 +R9A CCF CCE HCE 109.153 1.50 +R9A CCF CCE HCE1 109.153 1.50 +R9A CCD CCE HCE 109.626 1.50 +R9A CCD CCE HCE1 109.626 1.50 +R9A HCE CCE HCE1 108.240 1.50 +R9A CCE CCD CCC 111.225 1.74 +R9A CCE CCD HCD 109.323 1.50 +R9A CCE CCD HCD1 109.323 1.50 +R9A CCC CCD HCD 109.593 1.50 +R9A CCC CCD HCD1 109.593 1.50 +R9A HCD CCD HCD1 108.037 1.50 +R9A CCD CCC CCB 110.773 2.04 +R9A CCD CCC HCC 109.441 1.50 +R9A CCD CCC HCC1 109.441 1.50 +R9A CCB CCC HCC 108.527 1.50 +R9A CCB CCC HCC1 108.527 1.50 +R9A HCC CCC HCC1 107.996 1.76 +R9A CCC CCB NCA 111.177 1.81 +R9A CCC CCB HCB 109.642 1.50 +R9A CCC CCB HCB1 109.642 1.50 +R9A NCA CCB HCB 108.644 3.00 +R9A NCA CCB HCB1 108.644 3.00 +R9A HCB CCB HCB1 108.110 1.50 +R9A CCF NCA CCB 111.133 2.52 +R9A CBK NBL CBG 111.133 2.52 +R9A NBL CBK CBJ 111.177 1.81 +R9A NBL CBK HBK 108.644 3.00 +R9A NBL CBK HBK1 108.644 3.00 +R9A CBJ CBK HBK 109.642 1.50 +R9A CBJ CBK HBK1 109.642 1.50 +R9A HBK CBK HBK1 108.110 1.50 +R9A CL1 CL0 CL5 114.444 3.00 +R9A CL1 CL0 HL51 108.648 1.50 +R9A CL1 CL0 HL52 108.648 1.50 +R9A CL5 CL0 HL51 108.648 1.50 +R9A CL5 CL0 HL52 108.648 1.50 +R9A HL51 CL0 HL52 107.566 1.82 +R9A CBK CBJ CBI 110.773 2.04 +R9A CBK CBJ HBJ 108.527 1.50 +R9A CBK CBJ HBJ1 108.527 1.50 +R9A CBI CBJ HBJ 109.441 1.50 +R9A CBI CBJ HBJ1 109.441 1.50 +R9A HBJ CBJ HBJ1 107.996 1.76 +R9A CBJ CBI CBH 111.225 1.74 +R9A CBJ CBI HBI 109.593 1.50 +R9A CBJ CBI HBI1 109.593 1.50 +R9A CBH CBI HBI 109.323 1.50 +R9A CBH CBI HBI1 109.323 1.50 +R9A HBI CBI HBI1 108.037 1.50 +R9A CL7 CL6 CL5 115.267 3.00 +R9A CL7 CL6 HL31 108.457 1.50 +R9A CL7 CL6 HL32 108.457 1.50 +R9A CL5 CL6 HL31 108.648 1.50 +R9A CL5 CL6 HL32 108.648 1.50 +R9A HL31 CL6 HL32 107.566 1.82 +R9A CL6 CL7 CL8 114.825 3.00 +R9A CL6 CL7 HL21 108.552 1.50 +R9A CL6 CL7 HL22 108.552 1.50 +R9A CL8 CL7 HL21 108.800 1.50 +R9A CL8 CL7 HL22 108.800 1.50 +R9A HL21 CL7 HL22 107.600 1.65 +R9A CL0 CL5 CL6 114.444 3.00 +R9A CL0 CL5 HL41 108.648 1.50 +R9A CL0 CL5 HL42 108.648 1.50 +R9A CL6 CL5 HL41 108.648 1.50 +R9A CL6 CL5 HL42 108.648 1.50 +R9A HL41 CL5 HL42 107.566 1.82 +R9A NBL CBG CBH 111.943 3.00 +R9A NBL CBG CBF 109.378 3.00 +R9A NBL CBG HBG 108.335 2.43 +R9A CBH CBG CBF 112.583 3.00 +R9A CBH CBG HBG 108.939 1.69 +R9A CBF CBG HBG 109.106 1.60 +R9A CA0 CL8 CL7 113.907 3.00 +R9A CA0 CL8 HL11 108.837 1.50 +R9A CA0 CL8 HL12 108.837 1.50 +R9A CL7 CL8 HL11 108.780 1.50 +R9A CL7 CL8 HL12 108.780 1.50 +R9A HL11 CL8 HL12 107.681 2.99 +R9A CBI CBH CBG 111.291 3.00 +R9A CBI CBH HBH 109.626 1.50 +R9A CBI CBH HBH1 109.626 1.50 +R9A CBG CBH HBH 109.153 1.50 +R9A CBG CBH HBH1 109.153 1.50 +R9A HBH CBH HBH1 108.240 1.50 +R9A CBG CBF CBE 112.583 3.00 +R9A CBG CBF NBA 109.378 3.00 +R9A CBG CBF HBF 109.106 1.60 +R9A CBE CBF NBA 111.943 3.00 +R9A CBE CBF HBF 108.939 1.69 +R9A NBA CBF HBF 108.335 2.43 +R9A CBF CBE CBD 111.291 3.00 +R9A CBF CBE HBE 109.153 1.50 +R9A CBF CBE HBE1 109.153 1.50 +R9A CBD CBE HBE 109.626 1.50 +R9A CBD CBE HBE1 109.626 1.50 +R9A HBE CBE HBE1 108.240 1.50 +R9A CBE CBD CBC 111.225 1.74 +R9A CBE CBD HBD 109.323 1.50 +R9A CBE CBD HBD1 109.323 1.50 +R9A CBC CBD HBD 109.593 1.50 +R9A CBC CBD HBD1 109.593 1.50 +R9A HBD CBD HBD1 108.037 1.50 +R9A CBD CBC CBB 110.773 2.04 +R9A CBD CBC HBC 109.441 1.50 +R9A CBD CBC HBC1 109.441 1.50 +R9A CBB CBC HBC 108.527 1.50 +R9A CBB CBC HBC1 108.527 1.50 +R9A HBC CBC HBC1 107.996 1.76 +R9A CBC CBB NBA 111.177 1.81 +R9A CBC CBB HBB 109.642 1.50 +R9A CBC CBB HBB1 109.642 1.50 +R9A NBA CBB HBB 108.644 3.00 +R9A NBA CBB HBB1 108.644 3.00 +R9A HBB CBB HBB1 108.110 1.50 +R9A CBF NBA CBB 111.133 2.52 +R9A NAD RU NAA 90.0 2.69 +R9A NAD RU NCL 90.0 2.69 +R9A NAD RU NCA 90.0 2.69 +R9A NAD RU NBL 180.0 3.12 +R9A NAD RU NBA 90.0 2.69 +R9A NAA RU NCL 180.0 3.12 +R9A NAA RU NCA 90.0 2.69 +R9A NAA RU NBL 90.0 2.69 +R9A NAA RU NBA 90.0 2.69 +R9A NCL RU NCA 90.0 2.69 +R9A NCL RU NBL 90.0 2.69 +R9A NCL RU NBA 90.0 2.69 +R9A NCA RU NBL 90.0 2.69 +R9A NCA RU NBA 180.0 3.12 +R9A NBL RU NBA 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -728,74 +861,68 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -R9A var_1 HM11 CM1 NNG CNE 179.934 20.000 3 -R9A var_2 CM1 NNG CM2 HM23 -120.038 20.000 3 -R9A var_3 CM1 NNG CNE CND 180.000 20.000 3 -R9A CONST_1 NNG CNE CNF CNA 179.673 0.000 0 -R9A CONST_2 NNG CNE CND CNC 180.000 0.000 0 -R9A CONST_3 CNE CND CNC CNB 0.101 0.000 0 -R9A CONST_4 CND CNC CNB CNA -0.105 0.000 0 -R9A CONST_5 CNC CNB CNA OL5 180.000 0.000 0 -R9A CONST_6 CNB CNA CNF CNE 0.526 0.000 0 -R9A var_4 CNB CNA OL5 CL4 0.052 20.000 3 -R9A var_5 CNA OL5 CL4 CL3 179.966 20.000 3 -R9A var_6 OL5 CL4 CL3 CL2 180.000 20.000 3 -R9A var_7 CL4 CL3 CL2 CL1 -179.966 20.000 3 -R9A var_8 CL3 CL2 CL1 CL0 180.000 20.000 3 -R9A var_9 CL2 CL1 CL0 CL5 179.966 20.000 3 -R9A var_10 CL1 CL0 CL5 CL6 -179.972 20.000 3 -R9A var_11 CL0 CL5 CL6 CL7 -179.972 20.000 3 -R9A var_12 CL5 CL6 CL7 CL8 180.000 20.000 3 -R9A var_13 CL6 CL7 CL8 CA0 179.956 20.000 3 -R9A var_14 CL7 CL8 CA0 CAM -84.391 20.000 2 -R9A CONST_7 CL8 CA0 CAK CAJ -0.497 0.000 0 -R9A CONST_8 CA0 CAK CAJ CAI -177.102 0.000 0 -R9A CONST_9 CA0 CAK CAB NAA -2.729 0.000 0 -R9A CONST_10 CL8 CA0 CAM CAN -178.383 0.000 0 -R9A CONST_11 CA0 CAM CAN NAA 1.289 0.000 0 -R9A CONST_12 CAM CAN NAA RU 174.545 0.000 0 -R9A CONST_13 CAN NAA CAB CAK 6.134 0.000 0 -R9A CONST_14 NAA CAB CAC NAD 0.485 0.000 0 -R9A CONST_15 CAN NAA RU NAD 172.764 0.000 0 -R9A var_15 NAA RU NCL CCG 65.002 20.000 3 -R9A var_16 NAA RU NBL CBG -35.593 20.000 3 -R9A var_17 NAA RU NBA CBF -131.076 20.000 3 -R9A var_18 RU NBA CBB CBC -167.372 20.000 3 -R9A var_19 NBA CBB CBC CBD 6.135 20.000 3 -R9A var_20 CBB CBC CBD CBE 24.280 20.000 3 -R9A var_21 CBC CBD CBE CBF -0.103 20.000 3 -R9A var_22 RU NBA CBF CBG -37.839 20.000 3 -R9A var_23 NBA CBF CBE CBD -50.979 20.000 3 -R9A var_24 NBA CBF CBG NBL -0.369 20.000 3 -R9A var_25 CBF CBG CBH CBI -161.326 20.000 3 -R9A var_26 CBG CBH CBI CBJ -60.260 20.000 3 -R9A var_27 CBH CBI CBJ CBK 52.564 20.000 3 -R9A var_28 CBI CBJ CBK NBL -51.550 20.000 3 -R9A var_29 CBF CBG NBL RU 38.516 20.000 3 -R9A var_30 CBG NBL CBK CBJ 58.162 20.000 3 -R9A var_31 NAA RU NCA CCF -101.421 20.000 3 -R9A var_32 RU NCA CCB CCC -175.150 20.000 3 -R9A var_33 NCA CCB CCC CCD -58.375 20.000 3 -R9A var_34 CCB CCC CCD CCE 57.785 20.000 3 -R9A var_35 CCC CCD CCE CCF -60.355 20.000 3 -R9A var_36 RU NCA CCF CCG 36.977 20.000 3 -R9A var_37 NCA CCF CCE CCD 65.801 20.000 3 -R9A var_38 NCA CCF CCG NCL -60.153 20.000 3 -R9A var_39 CCF CCG CCH CCI -177.467 20.000 3 -R9A var_40 CCG CCH CCI CCJ -59.355 20.000 3 -R9A var_41 CCH CCI CCJ CCK 56.024 20.000 3 -R9A var_42 CCI CCJ CCK NCL -56.809 20.000 3 -R9A var_43 CCF CCG NCL RU 51.185 20.000 3 -R9A var_44 CCG NCL CCK CCJ 61.191 20.000 3 -R9A CONST_16 NAA RU NAD CAE -172.410 0.000 0 -R9A CONST_17 RU NAD CAC CAB -6.613 0.000 0 -R9A CONST_18 NAD CAC CAH CAG 2.809 0.000 0 -R9A CONST_19 RU NAD CAE CAF -175.043 0.000 0 -R9A CONST_20 NAD CAE CAF CAG -1.326 0.000 0 -R9A CONST_21 CAE CAF CAG CAH -1.780 0.000 0 -R9A CONST_22 CAF CAG CAH CAI -179.086 0.000 0 -R9A CONST_23 CAG CAH CAI CAJ 176.623 0.000 0 -R9A CONST_24 CAH CAI CAJ CAK -0.063 0.000 0 +R9A sp2_sp3_1 CM1 NNG CM2 HM23 0.000 20.0 6 +R9A sp3_sp3_1 CL2 CL3 CL4 OL5 180.000 10.0 3 +R9A sp3_sp3_2 CL1 CL2 CL3 CL4 180.000 10.0 3 +R9A sp3_sp3_3 CL0 CL1 CL2 CL3 180.000 10.0 3 +R9A sp3_sp3_4 CL5 CL0 CL1 CL2 180.000 10.0 3 +R9A const_0 CAI CAJ CAK CAB 0.000 0.0 1 +R9A const_1 CAC CAB CAK CAJ 0.000 0.0 1 +R9A sp2_sp2_1 CL8 CA0 CAK CAJ 0.000 5.0 1 +R9A const_2 CAH CAI CAJ CAK 0.000 0.0 1 +R9A const_3 CAK CAB CAC CAH 0.000 0.0 1 +R9A sp2_sp2_2 CAK CAB NAA CAN 0.000 5.0 1 +R9A const_4 CAB CAC CAH CAI 0.000 0.0 1 +R9A sp2_sp2_3 CAB CAC NAD CAE 180.000 5.0 1 +R9A const_5 CAC CAH CAI CAJ 0.000 0.0 1 +R9A sp2_sp2_4 CAF CAG CAH CAC 0.000 5.0 1 +R9A sp2_sp2_5 CL8 CA0 CAM CAN 180.000 5.0 1 +R9A sp2_sp3_2 CAK CA0 CL8 CL7 -90.000 20.0 6 +R9A sp2_sp3_3 CM2 NNG CM1 HM13 0.000 20.0 6 +R9A sp2_sp2_6 CNF CNE NNG CM2 180.000 5.0 2 +R9A sp2_sp2_7 CAE CAF CAG CAH 0.000 5.0 1 +R9A sp2_sp2_8 NAD CAE CAF CAG 0.000 5.0 1 +R9A sp2_sp2_9 CAF CAE NAD CAC 0.000 5.0 1 +R9A sp2_sp2_10 CAM CAN NAA CAB 0.000 5.0 1 +R9A sp2_sp2_11 CA0 CAM CAN NAA 0.000 5.0 1 +R9A sp2_sp3_4 CCG NCL CCK CCJ 0.000 20.0 6 +R9A sp2_sp3_5 CCK NCL CCG CCH 0.000 20.0 6 +R9A sp3_sp3_5 CCI CCJ CCK NCL -60.000 10.0 3 +R9A sp2_sp3_6 CCH CCI CCJ CCK 0.000 20.0 6 +R9A sp2_sp2_12 CCG CCH CCI CCJ 0.000 5.0 1 +R9A sp2_sp3_7 CCI CCH CCG NCL 0.000 20.0 6 +R9A sp3_sp3_6 CCE CCF CCG NCL 180.000 10.0 3 +R9A sp3_sp3_7 CCD CCE CCF CCG 180.000 10.0 3 +R9A sp2_sp3_8 CCB NCA CCF CCG 120.000 20.0 6 +R9A sp3_sp3_8 CCC CCD CCE CCF -60.000 10.0 3 +R9A sp3_sp3_9 CCB CCC CCD CCE 60.000 10.0 3 +R9A sp3_sp3_10 NCA CCB CCC CCD -60.000 10.0 3 +R9A sp2_sp3_9 CCF NCA CCB CCC 0.000 20.0 6 +R9A const_6 NNG CNE CNF CNA 180.000 0.0 1 +R9A const_7 CNC CND CNE NNG 180.000 0.0 1 +R9A sp2_sp3_10 CBG NBL CBK CBJ 0.000 20.0 6 +R9A sp2_sp3_11 CBK NBL CBG CBH 0.000 20.0 6 +R9A sp3_sp3_11 CBI CBJ CBK NBL -60.000 10.0 3 +R9A sp3_sp3_12 CL1 CL0 CL5 CL6 180.000 10.0 3 +R9A sp3_sp3_13 CBH CBI CBJ CBK 60.000 10.0 3 +R9A sp3_sp3_14 CBG CBH CBI CBJ -60.000 10.0 3 +R9A sp3_sp3_15 CL5 CL6 CL7 CL8 180.000 10.0 3 +R9A sp3_sp3_16 CL0 CL5 CL6 CL7 180.000 10.0 3 +R9A sp3_sp3_17 CL6 CL7 CL8 CA0 180.000 10.0 3 +R9A sp3_sp3_18 NBL CBG CBH CBI 60.000 10.0 3 +R9A sp3_sp3_19 CBE CBF CBG NBL 180.000 10.0 3 +R9A const_8 OL5 CNA CNF CNE 180.000 0.0 1 +R9A sp3_sp3_20 CBD CBE CBF CBG 180.000 10.0 3 +R9A sp2_sp3_12 CBB NBA CBF CBG 120.000 20.0 6 +R9A sp3_sp3_21 CBC CBD CBE CBF -60.000 10.0 3 +R9A sp3_sp3_22 CBB CBC CBD CBE 60.000 10.0 3 +R9A sp3_sp3_23 NBA CBB CBC CBD -60.000 10.0 3 +R9A sp2_sp3_13 CBF NBA CBB CBC 0.000 20.0 6 +R9A const_9 OL5 CNA CNB CNC 180.000 0.0 1 +R9A sp2_sp2_13 CNF CNA OL5 CL4 180.000 5.0 2 +R9A const_10 CNA CNB CNC CND 0.000 0.0 1 +R9A const_11 CNB CNC CND CNE 0.000 0.0 1 +R9A sp2_sp3_14 CL3 CL4 OL5 CNA 180.000 20.0 3 loop_ _chem_comp_chir.comp_id @@ -805,72 +932,146 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -R9A chir_01 NCL RU CCK CCG negativ . . . . . -R9A chir_02 CCG NCL CCH CCF positiv . . . . . -R9A chir_03 CCF CCG CCE NCA negativ . . . . . -R9A chir_04 NCA RU CCF CCB positiv . . . . . -R9A chir_05 NBL RU CBK CBG negativ . . . . . -R9A chir_06 CBG NBL CBH CBF positiv . . . . . -R9A chir_07 CBF CBG CBE NBA positiv . . . . . -R9A chir_08 NBA RU CBF CBB negativ . . . . . -R9A chir_09 RU NAA NBL NCA cross4 NCL NBA NAD . . +R9A chir_1 CCG NCL CCF CCH negative +R9A chir_2 CCF NCA CCG CCE negative +R9A chir_3 CBG NBL CBF CBH negative +R9A chir_4 CBF NBA CBG CBE positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -R9A plan-1 NNG 0.020 -R9A plan-1 CM2 0.020 -R9A plan-1 CM1 0.020 -R9A plan-1 CNE 0.020 -R9A plan-2 CNE 0.020 -R9A plan-2 NNG 0.020 -R9A plan-2 CNF 0.020 -R9A plan-2 CND 0.020 -R9A plan-2 CNA 0.020 -R9A plan-2 CNB 0.020 -R9A plan-2 CNC 0.020 -R9A plan-2 HNF 0.020 -R9A plan-2 OL5 0.020 -R9A plan-2 HNB 0.020 -R9A plan-2 HNC 0.020 -R9A plan-2 HND 0.020 -R9A plan-3 CAK 0.020 -R9A plan-3 CAJ 0.020 -R9A plan-3 CAB 0.020 -R9A plan-3 CA0 0.020 -R9A plan-3 NAA 0.020 -R9A plan-3 CAN 0.020 -R9A plan-3 CAM 0.020 -R9A plan-3 CAI 0.020 -R9A plan-3 HAJ 0.020 -R9A plan-3 CAC 0.020 -R9A plan-3 CAH 0.020 -R9A plan-3 NAD 0.020 -R9A plan-3 CAG 0.020 -R9A plan-3 CAF 0.020 -R9A plan-3 CAE 0.020 -R9A plan-3 CL8 0.020 -R9A plan-3 HAI 0.020 -R9A plan-3 HAG 0.020 -R9A plan-3 HAF 0.020 -R9A plan-3 HAE 0.020 -R9A plan-3 RU 0.020 -R9A plan-3 HAN 0.020 -R9A plan-3 HAM 0.020 -R9A plan-4 CCI 0.020 -R9A plan-4 CCJ 0.020 -R9A plan-4 CCH 0.020 -R9A plan-4 HCI 0.020 -R9A plan-4 HCH 0.020 -R9A plan-5 CCH 0.020 -R9A plan-5 CCI 0.020 -R9A plan-5 CCG 0.020 -R9A plan-5 HCH 0.020 -R9A plan-5 HCI 0.020 +R9A plan-12 RU 0.060 +R9A plan-12 NAD 0.060 +R9A plan-12 CAC 0.060 +R9A plan-12 CAE 0.060 +R9A plan-13 RU 0.060 +R9A plan-13 NAA 0.060 +R9A plan-13 CAB 0.060 +R9A plan-13 CAN 0.060 +R9A plan-1 CA0 0.020 +R9A plan-1 CAB 0.020 +R9A plan-1 CAC 0.020 +R9A plan-1 CAG 0.020 +R9A plan-1 CAH 0.020 +R9A plan-1 CAI 0.020 +R9A plan-1 CAJ 0.020 +R9A plan-1 CAK 0.020 +R9A plan-1 HAI 0.020 +R9A plan-1 HAJ 0.020 +R9A plan-1 NAA 0.020 +R9A plan-1 NAD 0.020 +R9A plan-2 CNA 0.020 +R9A plan-2 CNB 0.020 +R9A plan-2 CNC 0.020 +R9A plan-2 CND 0.020 +R9A plan-2 CNE 0.020 +R9A plan-2 CNF 0.020 +R9A plan-2 HNB 0.020 +R9A plan-2 HNC 0.020 +R9A plan-2 HND 0.020 +R9A plan-2 HNF 0.020 +R9A plan-2 NNG 0.020 +R9A plan-2 OL5 0.020 +R9A plan-3 CM1 0.020 +R9A plan-3 CM2 0.020 +R9A plan-3 CNE 0.020 +R9A plan-3 NNG 0.020 +R9A plan-4 CA0 0.020 +R9A plan-4 CAK 0.020 +R9A plan-4 CAM 0.020 +R9A plan-4 CL8 0.020 +R9A plan-5 CAF 0.020 +R9A plan-5 CAG 0.020 +R9A plan-5 CAH 0.020 +R9A plan-5 HAG 0.020 +R9A plan-6 CAE 0.020 +R9A plan-6 CAF 0.020 +R9A plan-6 CAG 0.020 +R9A plan-6 HAF 0.020 +R9A plan-7 CAE 0.020 +R9A plan-7 CAF 0.020 +R9A plan-7 HAE 0.020 +R9A plan-7 NAD 0.020 +R9A plan-8 CAM 0.020 +R9A plan-8 CAN 0.020 +R9A plan-8 HAN 0.020 +R9A plan-8 NAA 0.020 +R9A plan-9 CA0 0.020 +R9A plan-9 CAM 0.020 +R9A plan-9 CAN 0.020 +R9A plan-9 HAM 0.020 +R9A plan-10 CCH 0.020 +R9A plan-10 CCI 0.020 +R9A plan-10 CCJ 0.020 +R9A plan-10 HCI 0.020 +R9A plan-11 CCG 0.020 +R9A plan-11 CCH 0.020 +R9A plan-11 CCI 0.020 +R9A plan-11 HCH 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +R9A ring-1 CAK YES +R9A ring-1 CAJ YES +R9A ring-1 CAB YES +R9A ring-1 CAC YES +R9A ring-1 CAH YES +R9A ring-1 CAI YES +R9A ring-2 CAK NO +R9A ring-2 CAB NO +R9A ring-2 CA0 NO +R9A ring-2 NAA NO +R9A ring-2 CAN NO +R9A ring-2 CAM NO +R9A ring-3 CAC NO +R9A ring-3 CAH NO +R9A ring-3 CAG NO +R9A ring-3 CAF NO +R9A ring-3 CAE NO +R9A ring-3 NAD NO +R9A ring-4 NCL NO +R9A ring-4 CCK NO +R9A ring-4 CCJ NO +R9A ring-4 CCI NO +R9A ring-4 CCG NO +R9A ring-4 CCH NO +R9A ring-5 CCF NO +R9A ring-5 CCE NO +R9A ring-5 CCD NO +R9A ring-5 CCC NO +R9A ring-5 CCB NO +R9A ring-5 NCA NO +R9A ring-6 CNE YES +R9A ring-6 CNF YES +R9A ring-6 CNA YES +R9A ring-6 CNB YES +R9A ring-6 CNC YES +R9A ring-6 CND YES +R9A ring-7 NBL NO +R9A ring-7 CBK NO +R9A ring-7 CBJ NO +R9A ring-7 CBI NO +R9A ring-7 CBG NO +R9A ring-7 CBH NO +R9A ring-8 CBF NO +R9A ring-8 CBE NO +R9A ring-8 CBD NO +R9A ring-8 CBC NO +R9A ring-8 CBB NO +R9A ring-8 NBA NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R9A acedrg 311 'dictionary generator' +R9A 'acedrg_database' 12 'data source' +R9A rdkit 2019.09.1 'Chemoinformatics tool' +R9A servalcat 0.4.93 'optimization tool' +R9A metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/R9H.cif b/r/R9H.cif new file mode 100644 index 000000000..c70a3bf45 --- /dev/null +++ b/r/R9H.cif @@ -0,0 +1,871 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +R9H R9H "Anderson-Evans polyoxometalate (biotin-functionalised)" NON-POLYMER 106 64 . + +data_comp_R9H +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +R9H MN1 MN1 MN MN 6.00 -7.787 7.560 8.863 +R9H MO2 MO2 MO MO 10.00 -5.184 6.849 9.152 +R9H MO3 MO3 MO MO 10.00 -5.961 9.453 9.517 +R9H MO5 MO5 MO MO 10.00 -7.014 4.971 8.476 +R9H MO1 MO1 MO MO 10.00 -8.544 10.160 9.211 +R9H MO6 MO6 MO MO 10.00 -9.660 5.649 8.260 +R9H MO4 MO4 MO MO 10.00 -10.395 8.258 8.536 +R9H C1 C1 C CT 0 -7.396 8.050 6.260 +R9H C10 C10 C C 0 -7.804 9.096 3.909 +R9H C11 C11 C CH2 0 -7.395 8.951 2.453 +R9H C12 C12 C CH2 0 -8.878 6.867 15.303 +R9H C13 C13 C CH2 0 -10.097 7.528 15.965 +R9H C14 C14 C CH2 0 -9.974 7.787 17.473 +R9H C15 C15 C CH2 0 -11.109 8.611 18.093 +R9H C16 C16 C CH1 0 -10.905 9.042 19.560 +R9H C17 C17 C CH1 0 -10.645 10.557 19.900 +R9H C18 C18 C CH1 0 -11.011 10.788 21.391 +R9H C19 C19 C CH2 0 -11.578 9.496 21.977 +R9H C2 C2 C CH2 0 -7.117 9.360 7.035 +R9H C20 C20 C CR5 0 -12.258 12.245 20.060 +R9H C21 C21 C CH2 0 -7.468 10.216 1.588 +R9H C22 C22 C C1 0 -7.840 9.993 0.147 +R9H C23 C23 C C1 0 -8.631 10.787 -0.588 +R9H C24 C24 C CH1 0 -9.020 10.604 -2.019 +R9H C25 C25 C CH1 0 -10.558 10.530 -2.303 +R9H C26 C26 C CH1 0 -10.750 10.960 -3.788 +R9H C27 C27 C CH2 0 -9.446 11.502 -4.376 +R9H C28 C28 C CR5 0 -12.104 12.281 -2.417 +R9H C3 C3 C CH2 0 -6.401 6.942 6.704 +R9H C4 C4 C CH2 0 -8.855 7.554 6.451 +R9H C5 C5 C CT 0 -8.235 7.091 11.449 +R9H C6 C6 C CH2 0 -9.224 8.192 10.991 +R9H C7 C7 C CH2 0 -6.753 7.524 11.297 +R9H C8 C8 C CH2 0 -8.489 5.773 10.660 +R9H C9 C9 C C 0 -8.458 7.528 14.005 +R9H N1 N1 N NH1 0 -7.192 8.267 4.800 +R9H N2 N2 N NH1 0 -8.530 6.775 12.875 +R9H N3 N3 N NH1 0 -11.988 11.852 21.318 +R9H N4 N4 N NH1 0 -11.489 11.520 19.226 +R9H N5 N5 N NH1 0 -11.774 11.978 -3.686 +R9H N6 N6 N NH1 0 -11.402 11.474 -1.600 +R9H O1 O1 O OC -1 -6.334 7.837 9.952 +R9H O10 O10 O O -2 -5.679 5.257 9.493 +R9H O11 O11 O O -1 -5.185 10.876 8.998 +R9H O12 O12 O O -1 -8.380 11.756 8.643 +R9H O13 O13 O O -1 -3.900 6.698 10.258 +R9H O14 O14 O O -1 -4.869 9.987 10.708 +R9H O15 O15 O OC -1 -8.277 5.840 9.242 +R9H O16 O16 O OC -1 -9.238 7.243 7.799 +R9H O17 O17 O O -1 -11.784 8.874 9.303 +R9H O18 O18 O O -2 -10.898 6.663 8.840 +R9H O19 O19 O O -1 -6.075 3.915 7.529 +R9H O2 O2 O OC -1 -9.108 8.593 9.614 +R9H O20 O20 O O -2 -8.430 4.698 7.572 +R9H O21 O21 O O -1 -10.766 5.143 7.071 +R9H O22 O22 O O -1 -11.730 8.363 7.487 +R9H O23 O23 O O -1 -7.165 3.390 9.086 +R9H O24 O24 O O -1 -10.455 4.221 8.732 +R9H O25 O25 O O 0 -13.065 13.125 19.728 +R9H O26 O26 O O 0 -8.057 8.703 14.009 +R9H O27 O27 O O 0 -8.676 9.916 4.247 +R9H O28 O28 O O 0 -12.917 13.148 -2.064 +R9H O3 O3 O OC -1 -7.290 9.276 8.460 +R9H O4 O4 O OC -1 -6.482 6.547 8.084 +R9H O5 O5 O O -1 -9.456 11.229 10.170 +R9H O6 O6 O O -2 -7.193 10.393 10.221 +R9H O7 O7 O O -1 -3.810 6.248 8.349 +R9H O8 O8 O O -2 -4.699 8.465 8.956 +R9H O9 O9 O O -2 -9.977 9.893 8.336 +R9H S1 S1 S S2 0 -12.344 8.648 20.604 +R9H S2 S2 S S2 0 -8.444 12.053 -2.983 +R9H H1 H1 H H 0 -7.961 8.261 2.051 +R9H H2 H2 H H 0 -6.476 8.617 2.420 +R9H H3 H3 H H 0 -9.087 5.923 15.140 +R9H H4 H4 H H 0 -8.117 6.895 15.924 +R9H H5 H5 H H 0 -10.881 6.956 15.817 +R9H H6 H6 H H 0 -10.275 8.385 15.518 +R9H H7 H7 H H 0 -9.120 8.246 17.639 +R9H H8 H8 H H 0 -9.928 6.919 17.931 +R9H H9 H9 H H 0 -11.933 8.084 18.036 +R9H H10 H10 H H 0 -11.242 9.413 17.544 +R9H H11 H11 H H 0 -10.129 8.523 19.920 +R9H H12 H12 H H 0 -9.696 10.782 19.743 +R9H H13 H13 H H 0 -10.221 11.085 21.903 +R9H H14 H14 H H 0 -12.246 9.696 22.680 +R9H H15 H15 H H 0 -10.856 8.945 22.371 +R9H H16 H16 H H 0 -7.709 10.063 6.706 +R9H H17 H17 H H 0 -6.202 9.657 6.852 +R9H H18 H18 H H 0 -6.598 10.663 1.613 +R9H H19 H19 H H 0 -8.111 10.839 1.979 +R9H H20 H20 H H 0 -7.479 9.231 -0.270 +R9H H21 H21 H H 0 -8.994 11.563 -0.161 +R9H H22 H22 H H 0 -8.580 9.786 -2.375 +R9H H23 H23 H H 0 -10.889 9.610 -2.162 +R9H H24 H24 H H 0 -11.081 10.203 -4.327 +R9H H25 H25 H H 0 -9.631 12.257 -4.989 +R9H H26 H26 H H 0 -8.975 10.794 -4.882 +R9H H27 H27 H H 0 -5.486 7.240 6.526 +R9H H28 H28 H H 0 -6.542 6.143 6.157 +R9H H29 H29 H H 0 -9.002 6.760 5.899 +R9H H30 H30 H H 0 -9.473 8.236 6.126 +R9H H31 H31 H H 0 -9.098 8.987 11.544 +R9H H32 H32 H H 0 -10.141 7.888 11.147 +R9H H33 H33 H H 0 -6.172 6.819 11.647 +R9H H34 H34 H H 0 -6.590 8.314 11.847 +R9H H35 H35 H H 0 -9.410 5.480 10.807 +R9H H36 H36 H H 0 -7.913 5.067 11.016 +R9H H37 H37 H H 0 -6.562 7.773 4.449 +R9H H38 H38 H H 0 -8.799 5.956 13.013 +R9H H39 H39 H H 0 -12.371 12.211 22.003 +R9H H40 H40 H H 0 -11.508 11.642 18.371 +R9H H41 H41 H H 0 -12.147 12.364 -4.362 +R9H H42 H42 H H 0 -11.474 11.527 -0.742 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R9H C1 C(CHHO)3(NCH) +R9H C10 C(CCHH)(NCH)(O) +R9H C11 C(CCHH)(CNO)(H)2 +R9H C12 C(CCHH)(CNO)(H)2 +R9H C13 C(CCHH)2(H)2 +R9H C14 C(CC[5]HH)(CCHH)(H)2 +R9H C15 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +R9H C16 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +R9H C17 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +R9H C18 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +R9H C19 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +R9H C2 C(CCCN)(H)2(O) +R9H C20 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +R9H C21 C(CCHH)(CCH)(H)2 +R9H C22 C(CC[5]H)(CCHH)(H) +R9H C23 C(C[5]C[5,5]S[5]H)(CCH)(H) +R9H C24 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCH)(H){1|C<3>,1|N<3>,4|H<1>} +R9H C25 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +R9H C26 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<3>,1|O<1>,2|H<1>} +R9H C27 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|N<3>,2|C<3>,3|H<1>} +R9H C28 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +R9H C3 C(CCCN)(H)2(O) +R9H C4 C(CCCN)(H)2(O) +R9H C5 C(CHHO)3(NCH) +R9H C6 C(CCCN)(H)2(O) +R9H C7 C(CCCN)(H)2(O) +R9H C8 C(CCCN)(H)2(O) +R9H C9 C(CCHH)(NCH)(O) +R9H N1 N(CC3)(CCO)(H) +R9H N2 N(CC3)(CCO)(H) +R9H N3 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +R9H N4 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +R9H N5 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +R9H N6 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<3>,1|C<4>,1|S<2>,3|H<1>} +R9H O1 O(CCHH) +R9H O10 O +R9H O11 O +R9H O12 O +R9H O13 O +R9H O14 O +R9H O15 O(CCHH) +R9H O16 O(CCHH) +R9H O17 O +R9H O18 O +R9H O19 O +R9H O2 O(CCHH) +R9H O20 O +R9H O21 O +R9H O22 O +R9H O23 O +R9H O24 O +R9H O25 O(C[5]N[5]2) +R9H O26 O(CCN) +R9H O27 O(CCN) +R9H O28 O(C[5]N[5]2) +R9H O3 O(CCHH) +R9H O4 O(CCHH) +R9H O5 O +R9H O6 O +R9H O7 O +R9H O8 O +R9H O9 O +R9H S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +R9H S2 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +R9H H1 H(CCCH) +R9H H2 H(CCCH) +R9H H3 H(CCCH) +R9H H4 H(CCCH) +R9H H5 H(CCCH) +R9H H6 H(CCCH) +R9H H7 H(CCCH) +R9H H8 H(CCCH) +R9H H9 H(CC[5]CH) +R9H H10 H(CC[5]CH) +R9H H11 H(C[5]C[5,5]S[5]C) +R9H H12 H(C[5,5]C[5,5]C[5]N[5]) +R9H H13 H(C[5,5]C[5,5]C[5]N[5]) +R9H H14 H(C[5]C[5,5]S[5]H) +R9H H15 H(C[5]C[5,5]S[5]H) +R9H H16 H(CCHO) +R9H H17 H(CCHO) +R9H H18 H(CCCH) +R9H H19 H(CCCH) +R9H H20 H(CCC) +R9H H21 H(CC[5]C) +R9H H22 H(C[5]C[5,5]S[5]C) +R9H H23 H(C[5,5]C[5,5]C[5]N[5]) +R9H H24 H(C[5,5]C[5,5]C[5]N[5]) +R9H H25 H(C[5]C[5,5]S[5]H) +R9H H26 H(C[5]C[5,5]S[5]H) +R9H H27 H(CCHO) +R9H H28 H(CCHO) +R9H H29 H(CCHO) +R9H H30 H(CCHO) +R9H H31 H(CCHO) +R9H H32 H(CCHO) +R9H H33 H(CCHO) +R9H H34 H(CCHO) +R9H H35 H(CCHO) +R9H H36 H(CCHO) +R9H H37 H(NCC) +R9H H38 H(NCC) +R9H H39 H(N[5]C[5,5]C[5]) +R9H H40 H(N[5]C[5,5]C[5]) +R9H H41 H(N[5]C[5,5]C[5]) +R9H H42 H(N[5]C[5,5]C[5]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +R9H O1 MN1 SINGLE n 1.92 0.05 1.92 0.05 +R9H O1 MO2 SINGLE n 1.7 0.02 1.7 0.02 +R9H O1 MO3 SINGLE n 1.7 0.02 1.7 0.02 +R9H O10 MO2 SINGLE n 1.7 0.02 1.7 0.02 +R9H O10 MO5 SINGLE n 1.7 0.02 1.7 0.02 +R9H O11 MO3 SINGLE n 1.7 0.02 1.7 0.02 +R9H O12 MO1 SINGLE n 1.7 0.02 1.7 0.02 +R9H O13 MO2 SINGLE n 1.7 0.02 1.7 0.02 +R9H O14 MO3 SINGLE n 1.7 0.02 1.7 0.02 +R9H O15 MN1 SINGLE n 1.92 0.05 1.92 0.05 +R9H O15 MO5 SINGLE n 1.7 0.02 1.7 0.02 +R9H O15 MO6 SINGLE n 1.7 0.02 1.7 0.02 +R9H O16 MN1 SINGLE n 1.92 0.05 1.92 0.05 +R9H O16 MO4 SINGLE n 1.7 0.02 1.7 0.02 +R9H O16 MO6 SINGLE n 1.7 0.02 1.7 0.02 +R9H O17 MO4 SINGLE n 1.7 0.02 1.7 0.02 +R9H O18 MO4 SINGLE n 1.7 0.02 1.7 0.02 +R9H O18 MO6 SINGLE n 1.7 0.02 1.7 0.02 +R9H O19 MO5 SINGLE n 1.7 0.02 1.7 0.02 +R9H O2 MN1 SINGLE n 1.92 0.05 1.92 0.05 +R9H O2 MO1 SINGLE n 1.7 0.02 1.7 0.02 +R9H O2 MO4 SINGLE n 1.7 0.02 1.7 0.02 +R9H O20 MO5 SINGLE n 1.7 0.02 1.7 0.02 +R9H O20 MO6 SINGLE n 1.7 0.02 1.7 0.02 +R9H O21 MO6 SINGLE n 1.7 0.02 1.7 0.02 +R9H O22 MO4 SINGLE n 1.7 0.02 1.7 0.02 +R9H O23 MO5 SINGLE n 1.7 0.02 1.7 0.02 +R9H O24 MO6 SINGLE n 1.7 0.02 1.7 0.02 +R9H O3 MN1 SINGLE n 1.92 0.05 1.92 0.05 +R9H O3 MO1 SINGLE n 1.7 0.02 1.7 0.02 +R9H O3 MO3 SINGLE n 1.7 0.02 1.7 0.02 +R9H O4 MN1 SINGLE n 1.92 0.05 1.92 0.05 +R9H O4 MO2 SINGLE n 1.7 0.02 1.7 0.02 +R9H O4 MO5 SINGLE n 1.7 0.02 1.7 0.02 +R9H O5 MO1 SINGLE n 1.7 0.02 1.7 0.02 +R9H O6 MO1 SINGLE n 1.7 0.02 1.7 0.02 +R9H O6 MO3 SINGLE n 1.7 0.02 1.7 0.02 +R9H O7 MO2 SINGLE n 1.7 0.02 1.7 0.02 +R9H O8 MO2 SINGLE n 1.7 0.02 1.7 0.02 +R9H O8 MO3 SINGLE n 1.7 0.02 1.7 0.02 +R9H O9 MO1 SINGLE n 1.7 0.02 1.7 0.02 +R9H O9 MO4 SINGLE n 1.7 0.02 1.7 0.02 +R9H C1 C2 SINGLE n 1.512 0.0200 1.512 0.0200 +R9H C1 C3 SINGLE n 1.512 0.0200 1.512 0.0200 +R9H C1 C4 SINGLE n 1.512 0.0200 1.512 0.0200 +R9H C1 N1 SINGLE n 1.478 0.0100 1.478 0.0100 +R9H C10 C11 SINGLE n 1.511 0.0100 1.511 0.0100 +R9H C10 N1 SINGLE n 1.336 0.0139 1.336 0.0139 +R9H C10 O27 DOUBLE n 1.234 0.0183 1.234 0.0183 +R9H C11 C21 SINGLE n 1.528 0.0114 1.528 0.0114 +R9H C12 C13 SINGLE n 1.517 0.0200 1.517 0.0200 +R9H C12 C9 SINGLE n 1.510 0.0100 1.510 0.0100 +R9H C13 C14 SINGLE n 1.521 0.0200 1.521 0.0200 +R9H C14 C15 SINGLE n 1.530 0.0100 1.530 0.0100 +R9H C15 C16 SINGLE n 1.519 0.0178 1.519 0.0178 +R9H C16 C17 SINGLE n 1.556 0.0200 1.556 0.0200 +R9H C16 S1 SINGLE n 1.818 0.0148 1.818 0.0148 +R9H C17 C18 SINGLE n 1.547 0.0194 1.547 0.0194 +R9H C17 N4 SINGLE n 1.446 0.0100 1.446 0.0100 +R9H C18 C19 SINGLE n 1.529 0.0100 1.529 0.0100 +R9H C18 N3 SINGLE n 1.447 0.0100 1.447 0.0100 +R9H C19 S1 SINGLE n 1.787 0.0200 1.787 0.0200 +R9H C2 O3 SINGLE n 1.421 0.0200 1.421 0.0200 +R9H C20 N3 SINGLE n 1.346 0.0100 1.346 0.0100 +R9H C20 N4 SINGLE n 1.346 0.0100 1.346 0.0100 +R9H C20 O25 DOUBLE n 1.240 0.0100 1.240 0.0100 +R9H C21 C22 SINGLE n 1.499 0.0126 1.499 0.0126 +R9H C22 C23 DOUBLE n 1.323 0.0200 1.323 0.0200 +R9H C23 C24 SINGLE n 1.491 0.0100 1.491 0.0100 +R9H C24 C25 SINGLE n 1.557 0.0153 1.557 0.0153 +R9H C24 S2 SINGLE n 1.837 0.0200 1.837 0.0200 +R9H C25 C26 SINGLE n 1.547 0.0194 1.547 0.0194 +R9H C25 N6 SINGLE n 1.446 0.0100 1.446 0.0100 +R9H C26 C27 SINGLE n 1.529 0.0100 1.529 0.0100 +R9H C26 N5 SINGLE n 1.447 0.0100 1.447 0.0100 +R9H C27 S2 SINGLE n 1.805 0.0200 1.805 0.0200 +R9H C28 N5 SINGLE n 1.346 0.0100 1.346 0.0100 +R9H C28 N6 SINGLE n 1.346 0.0100 1.346 0.0100 +R9H C28 O28 DOUBLE n 1.240 0.0100 1.240 0.0100 +R9H C3 O4 SINGLE n 1.421 0.0200 1.421 0.0200 +R9H C4 O16 SINGLE n 1.421 0.0200 1.421 0.0200 +R9H C5 C6 SINGLE n 1.512 0.0200 1.512 0.0200 +R9H C5 C7 SINGLE n 1.512 0.0200 1.512 0.0200 +R9H C5 C8 SINGLE n 1.512 0.0200 1.512 0.0200 +R9H C5 N2 SINGLE n 1.478 0.0100 1.478 0.0100 +R9H C6 O2 SINGLE n 1.421 0.0200 1.421 0.0200 +R9H C7 O1 SINGLE n 1.421 0.0200 1.421 0.0200 +R9H C8 O15 SINGLE n 1.421 0.0200 1.421 0.0200 +R9H C9 N2 SINGLE n 1.336 0.0139 1.336 0.0139 +R9H C9 O26 DOUBLE n 1.234 0.0183 1.234 0.0183 +R9H C11 H1 SINGLE n 1.092 0.0100 0.978 0.0151 +R9H C11 H2 SINGLE n 1.092 0.0100 0.978 0.0151 +R9H C12 H3 SINGLE n 1.092 0.0100 0.981 0.0172 +R9H C12 H4 SINGLE n 1.092 0.0100 0.981 0.0172 +R9H C13 H5 SINGLE n 1.092 0.0100 0.982 0.0161 +R9H C13 H6 SINGLE n 1.092 0.0100 0.982 0.0161 +R9H C14 H7 SINGLE n 1.092 0.0100 0.982 0.0163 +R9H C14 H8 SINGLE n 1.092 0.0100 0.982 0.0163 +R9H C15 H9 SINGLE n 1.092 0.0100 0.980 0.0163 +R9H C15 H10 SINGLE n 1.092 0.0100 0.980 0.0163 +R9H C16 H11 SINGLE n 1.092 0.0100 1.000 0.0100 +R9H C17 H12 SINGLE n 1.092 0.0100 0.987 0.0184 +R9H C18 H13 SINGLE n 1.092 0.0100 0.987 0.0184 +R9H C19 H14 SINGLE n 1.092 0.0100 0.990 0.0100 +R9H C19 H15 SINGLE n 1.092 0.0100 0.990 0.0100 +R9H C2 H16 SINGLE n 1.092 0.0100 0.978 0.0200 +R9H C2 H17 SINGLE n 1.092 0.0100 0.978 0.0200 +R9H C21 H18 SINGLE n 1.092 0.0100 0.978 0.0196 +R9H C21 H19 SINGLE n 1.092 0.0100 0.978 0.0196 +R9H C22 H20 SINGLE n 1.085 0.0150 0.937 0.0200 +R9H C23 H21 SINGLE n 1.085 0.0150 0.955 0.0200 +R9H C24 H22 SINGLE n 1.092 0.0100 0.993 0.0200 +R9H C25 H23 SINGLE n 1.092 0.0100 0.987 0.0184 +R9H C26 H24 SINGLE n 1.092 0.0100 0.987 0.0184 +R9H C27 H25 SINGLE n 1.092 0.0100 0.990 0.0100 +R9H C27 H26 SINGLE n 1.092 0.0100 0.990 0.0100 +R9H C3 H27 SINGLE n 1.092 0.0100 0.978 0.0200 +R9H C3 H28 SINGLE n 1.092 0.0100 0.978 0.0200 +R9H C4 H29 SINGLE n 1.092 0.0100 0.978 0.0200 +R9H C4 H30 SINGLE n 1.092 0.0100 0.978 0.0200 +R9H C6 H31 SINGLE n 1.092 0.0100 0.978 0.0200 +R9H C6 H32 SINGLE n 1.092 0.0100 0.978 0.0200 +R9H C7 H33 SINGLE n 1.092 0.0100 0.978 0.0200 +R9H C7 H34 SINGLE n 1.092 0.0100 0.978 0.0200 +R9H C8 H35 SINGLE n 1.092 0.0100 0.978 0.0200 +R9H C8 H36 SINGLE n 1.092 0.0100 0.978 0.0200 +R9H N1 H37 SINGLE n 1.013 0.0120 0.871 0.0200 +R9H N2 H38 SINGLE n 1.013 0.0120 0.871 0.0200 +R9H N3 H39 SINGLE n 1.013 0.0120 0.863 0.0172 +R9H N4 H40 SINGLE n 1.013 0.0120 0.863 0.0172 +R9H N5 H41 SINGLE n 1.013 0.0120 0.863 0.0172 +R9H N6 H42 SINGLE n 1.013 0.0120 0.863 0.0172 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +R9H MN1 O1 C7 109.47 5.0 +R9H MN1 O1 MO2 109.47 5.0 +R9H MN1 O1 MO3 109.47 5.0 +R9H MN1 O15 C8 109.47 5.0 +R9H MN1 O15 MO5 109.47 5.0 +R9H MN1 O15 MO6 109.47 5.0 +R9H MN1 O16 C4 109.47 5.0 +R9H MN1 O16 MO4 109.47 5.0 +R9H MN1 O16 MO6 109.47 5.0 +R9H MN1 O2 C6 109.47 5.0 +R9H MN1 O2 MO1 109.47 5.0 +R9H MN1 O2 MO4 109.47 5.0 +R9H MN1 O3 C2 109.47 5.0 +R9H MN1 O3 MO1 109.47 5.0 +R9H MN1 O3 MO3 109.47 5.0 +R9H MN1 O4 C3 109.47 5.0 +R9H MN1 O4 MO2 109.47 5.0 +R9H MN1 O4 MO5 109.47 5.0 +R9H MO2 O1 C7 109.47 5.0 +R9H MO2 O1 MO3 109.47 5.0 +R9H MO2 O10 MO5 109.47 5.0 +R9H MO2 O4 C3 109.47 5.0 +R9H MO2 O4 MO5 109.47 5.0 +R9H MO2 O8 MO3 109.47 5.0 +R9H MO3 O1 C7 109.47 5.0 +R9H MO3 O3 C2 109.47 5.0 +R9H MO3 O3 MO1 109.47 5.0 +R9H MO3 O6 MO1 109.47 5.0 +R9H MO5 O15 C8 109.47 5.0 +R9H MO5 O15 MO6 109.47 5.0 +R9H MO5 O20 MO6 109.47 5.0 +R9H MO5 O4 C3 109.47 5.0 +R9H MO1 O2 C6 109.47 5.0 +R9H MO1 O2 MO4 109.47 5.0 +R9H MO1 O3 C2 109.47 5.0 +R9H MO1 O9 MO4 109.47 5.0 +R9H MO6 O15 C8 109.47 5.0 +R9H MO6 O16 C4 109.47 5.0 +R9H MO6 O16 MO4 109.47 5.0 +R9H MO6 O18 MO4 109.47 5.0 +R9H MO4 O16 C4 109.47 5.0 +R9H MO4 O2 C6 109.47 5.0 +R9H C2 C1 C3 109.500 3.00 +R9H C2 C1 C4 109.500 3.00 +R9H C2 C1 N1 108.641 3.00 +R9H C3 C1 C4 109.500 3.00 +R9H C3 C1 N1 108.641 3.00 +R9H C4 C1 N1 108.641 3.00 +R9H C11 C10 N1 115.877 1.50 +R9H C11 C10 O27 121.549 1.50 +R9H N1 C10 O27 122.574 1.50 +R9H C10 C11 C21 111.781 3.00 +R9H C10 C11 H1 108.933 1.50 +R9H C10 C11 H2 108.933 1.50 +R9H C21 C11 H1 109.288 1.50 +R9H C21 C11 H2 109.288 1.50 +R9H H1 C11 H2 107.827 1.56 +R9H C13 C12 C9 112.779 1.69 +R9H C13 C12 H3 108.951 1.50 +R9H C13 C12 H4 108.951 1.50 +R9H C9 C12 H3 108.933 1.50 +R9H C9 C12 H4 108.933 1.50 +R9H H3 C12 H4 107.827 1.56 +R9H C12 C13 C14 113.986 3.00 +R9H C12 C13 H5 108.843 1.50 +R9H C12 C13 H6 108.843 1.50 +R9H C14 C13 H5 108.606 1.80 +R9H C14 C13 H6 108.606 1.80 +R9H H5 C13 H6 107.566 1.82 +R9H C13 C14 C15 112.579 3.00 +R9H C13 C14 H7 108.661 1.50 +R9H C13 C14 H8 108.661 1.50 +R9H C15 C14 H7 109.093 1.50 +R9H C15 C14 H8 109.093 1.50 +R9H H7 C14 H8 107.572 1.94 +R9H C14 C15 C16 114.367 3.00 +R9H C14 C15 H9 108.645 1.50 +R9H C14 C15 H10 108.645 1.50 +R9H C16 C15 H9 108.636 1.50 +R9H C16 C15 H10 108.636 1.50 +R9H H9 C15 H10 107.591 1.50 +R9H C15 C16 C17 115.638 3.00 +R9H C15 C16 S1 112.468 3.00 +R9H C15 C16 H11 107.958 1.50 +R9H C17 C16 S1 104.439 3.00 +R9H C17 C16 H11 108.008 1.50 +R9H S1 C16 H11 107.905 1.50 +R9H C16 C17 C18 108.461 1.50 +R9H C16 C17 N4 114.000 3.00 +R9H C16 C17 H12 110.742 1.50 +R9H C18 C17 N4 102.833 1.50 +R9H C18 C17 H12 110.728 1.50 +R9H N4 C17 H12 110.185 1.50 +R9H C17 C18 C19 108.476 3.00 +R9H C17 C18 N3 102.833 1.50 +R9H C17 C18 H13 110.728 1.50 +R9H C19 C18 N3 114.000 3.00 +R9H C19 C18 H13 110.608 1.50 +R9H N3 C18 H13 110.185 1.50 +R9H C18 C19 S1 106.405 3.00 +R9H C18 C19 H14 110.391 1.50 +R9H C18 C19 H15 110.391 1.50 +R9H S1 C19 H14 110.460 1.50 +R9H S1 C19 H15 110.460 1.50 +R9H H14 C19 H15 108.555 1.50 +R9H C1 C2 O3 110.075 3.00 +R9H C1 C2 H16 109.546 1.50 +R9H C1 C2 H17 109.546 1.50 +R9H O3 C2 H16 109.206 3.00 +R9H O3 C2 H17 109.206 3.00 +R9H H16 C2 H17 108.532 3.00 +R9H N3 C20 N4 108.208 1.50 +R9H N3 C20 O25 125.896 1.55 +R9H N4 C20 O25 125.896 1.55 +R9H C11 C21 C22 112.558 3.00 +R9H C11 C21 H18 109.011 1.50 +R9H C11 C21 H19 109.011 1.50 +R9H C22 C21 H18 108.552 1.50 +R9H C22 C21 H19 108.552 1.50 +R9H H18 C21 H19 107.682 2.95 +R9H C21 C22 C23 124.664 3.00 +R9H C21 C22 H20 117.635 3.00 +R9H C23 C22 H20 117.702 3.00 +R9H C22 C23 C24 125.118 3.00 +R9H C22 C23 H21 117.674 2.13 +R9H C24 C23 H21 117.208 2.54 +R9H C23 C24 C25 112.760 3.00 +R9H C23 C24 S2 109.564 3.00 +R9H C23 C24 H22 109.358 2.72 +R9H C25 C24 S2 105.781 3.00 +R9H C25 C24 H22 110.157 2.94 +R9H S2 C24 H22 109.060 1.84 +R9H C24 C25 C26 104.797 3.00 +R9H C24 C25 N6 114.000 3.00 +R9H C24 C25 H23 110.717 2.89 +R9H C26 C25 N6 102.833 1.50 +R9H C26 C25 H23 110.728 1.50 +R9H N6 C25 H23 110.185 1.50 +R9H C25 C26 C27 108.476 3.00 +R9H C25 C26 N5 102.833 1.50 +R9H C25 C26 H24 110.728 1.50 +R9H C27 C26 N5 114.000 3.00 +R9H C27 C26 H24 110.608 1.50 +R9H N5 C26 H24 110.185 1.50 +R9H C26 C27 S2 106.405 3.00 +R9H C26 C27 H25 110.391 1.50 +R9H C26 C27 H26 110.391 1.50 +R9H S2 C27 H25 110.460 1.50 +R9H S2 C27 H26 110.460 1.50 +R9H H25 C27 H26 108.555 1.50 +R9H N5 C28 N6 108.208 1.50 +R9H N5 C28 O28 125.896 1.55 +R9H N6 C28 O28 125.896 1.55 +R9H C1 C3 O4 110.075 3.00 +R9H C1 C3 H27 109.546 1.50 +R9H C1 C3 H28 109.546 1.50 +R9H O4 C3 H27 109.206 3.00 +R9H O4 C3 H28 109.206 3.00 +R9H H27 C3 H28 108.532 3.00 +R9H C1 C4 O16 110.075 3.00 +R9H C1 C4 H29 109.546 1.50 +R9H C1 C4 H30 109.546 1.50 +R9H O16 C4 H29 109.206 3.00 +R9H O16 C4 H30 109.206 3.00 +R9H H29 C4 H30 108.532 3.00 +R9H C6 C5 C7 109.500 3.00 +R9H C6 C5 C8 109.500 3.00 +R9H C6 C5 N2 108.641 3.00 +R9H C7 C5 C8 109.500 3.00 +R9H C7 C5 N2 108.641 3.00 +R9H C8 C5 N2 108.641 3.00 +R9H C5 C6 O2 110.075 3.00 +R9H C5 C6 H31 109.546 1.50 +R9H C5 C6 H32 109.546 1.50 +R9H O2 C6 H31 109.206 3.00 +R9H O2 C6 H32 109.206 3.00 +R9H H31 C6 H32 108.532 3.00 +R9H C5 C7 O1 110.075 3.00 +R9H C5 C7 H33 109.546 1.50 +R9H C5 C7 H34 109.546 1.50 +R9H O1 C7 H33 109.206 3.00 +R9H O1 C7 H34 109.206 3.00 +R9H H33 C7 H34 108.532 3.00 +R9H C5 C8 O15 110.075 3.00 +R9H C5 C8 H35 109.546 1.50 +R9H C5 C8 H36 109.546 1.50 +R9H O15 C8 H35 109.206 3.00 +R9H O15 C8 H36 109.206 3.00 +R9H H35 C8 H36 108.532 3.00 +R9H C12 C9 N2 115.877 1.50 +R9H C12 C9 O26 121.549 1.50 +R9H N2 C9 O26 122.574 1.50 +R9H C1 N1 C10 127.441 2.54 +R9H C1 N1 H37 115.781 1.50 +R9H C10 N1 H37 116.778 2.29 +R9H C5 N2 C9 127.441 2.54 +R9H C5 N2 H38 115.781 1.50 +R9H C9 N2 H38 116.778 2.29 +R9H C18 N3 C20 113.758 1.58 +R9H C18 N3 H39 124.258 3.00 +R9H C20 N3 H39 121.984 3.00 +R9H C17 N4 C20 113.758 1.58 +R9H C17 N4 H40 124.258 3.00 +R9H C20 N4 H40 121.984 3.00 +R9H C26 N5 C28 113.758 1.58 +R9H C26 N5 H41 124.258 3.00 +R9H C28 N5 H41 121.984 3.00 +R9H C25 N6 C28 113.758 1.58 +R9H C25 N6 H42 124.258 3.00 +R9H C28 N6 H42 121.984 3.00 +R9H C16 S1 C19 89.912 3.00 +R9H C24 S2 C27 92.263 3.00 +R9H O15 MN1 O16 90.01 6.55 +R9H O15 MN1 O2 90.01 6.55 +R9H O15 MN1 O3 180.0 10.18 +R9H O15 MN1 O4 90.01 6.55 +R9H O15 MN1 O1 90.01 6.55 +R9H O16 MN1 O2 90.01 6.55 +R9H O16 MN1 O3 90.01 6.55 +R9H O16 MN1 O4 90.01 6.55 +R9H O16 MN1 O1 180.0 10.18 +R9H O2 MN1 O3 90.01 6.55 +R9H O2 MN1 O4 180.0 10.18 +R9H O2 MN1 O1 90.01 6.55 +R9H O3 MN1 O4 90.01 6.55 +R9H O3 MN1 O1 90.01 6.55 +R9H O4 MN1 O1 90.01 6.55 +R9H O2 MO1 O3 89.16 11.01 +R9H O2 MO1 O9 89.16 11.01 +R9H O2 MO1 O12 159.72 8.51 +R9H O2 MO1 O6 89.16 11.01 +R9H O2 MO1 O5 89.16 11.01 +R9H O3 MO1 O9 89.16 11.01 +R9H O3 MO1 O12 89.16 11.01 +R9H O3 MO1 O6 89.16 11.01 +R9H O3 MO1 O5 159.78 8.67 +R9H O9 MO1 O12 89.16 11.01 +R9H O9 MO1 O6 159.72 8.51 +R9H O9 MO1 O5 89.16 11.01 +R9H O12 MO1 O6 89.16 11.01 +R9H O12 MO1 O5 89.16 11.01 +R9H O6 MO1 O5 89.16 11.01 +R9H O10 MO2 O4 89.15 11.03 +R9H O10 MO2 O7 89.15 11.03 +R9H O10 MO2 O8 159.71 8.6 +R9H O10 MO2 O1 89.15 11.03 +R9H O10 MO2 O13 89.15 11.03 +R9H O4 MO2 O7 89.15 11.03 +R9H O4 MO2 O8 89.15 11.03 +R9H O4 MO2 O1 89.15 11.03 +R9H O4 MO2 O13 159.71 8.6 +R9H O7 MO2 O8 89.15 11.03 +R9H O7 MO2 O1 159.71 8.6 +R9H O7 MO2 O13 89.15 11.03 +R9H O8 MO2 O1 89.15 11.03 +R9H O8 MO2 O13 89.15 11.03 +R9H O1 MO2 O13 89.15 11.03 +R9H O3 MO3 O8 89.15 11.04 +R9H O3 MO3 O11 89.15 11.04 +R9H O3 MO3 O1 89.15 11.04 +R9H O3 MO3 O6 89.15 11.04 +R9H O3 MO3 O14 159.67 8.53 +R9H O8 MO3 O11 89.15 11.04 +R9H O8 MO3 O1 89.15 11.04 +R9H O8 MO3 O6 159.67 8.53 +R9H O8 MO3 O14 89.15 11.04 +R9H O11 MO3 O1 159.67 8.53 +R9H O11 MO3 O6 89.15 11.04 +R9H O11 MO3 O14 89.15 11.04 +R9H O1 MO3 O6 89.15 11.04 +R9H O1 MO3 O14 89.15 11.04 +R9H O6 MO3 O14 89.15 11.04 +R9H O17 MO4 O18 89.16 11.03 +R9H O17 MO4 O22 89.16 11.03 +R9H O17 MO4 O16 159.72 8.59 +R9H O17 MO4 O2 89.16 11.03 +R9H O17 MO4 O9 89.16 11.03 +R9H O18 MO4 O22 89.16 11.03 +R9H O18 MO4 O16 89.16 11.03 +R9H O18 MO4 O2 89.16 11.03 +R9H O18 MO4 O9 159.66 8.45 +R9H O22 MO4 O16 89.16 11.03 +R9H O22 MO4 O2 159.66 8.45 +R9H O22 MO4 O9 89.16 11.03 +R9H O16 MO4 O2 89.16 11.03 +R9H O16 MO4 O9 89.16 11.03 +R9H O2 MO4 O9 89.16 11.03 +R9H O10 MO5 O19 89.16 11.01 +R9H O10 MO5 O20 159.8 8.66 +R9H O10 MO5 O23 89.16 11.01 +R9H O10 MO5 O15 89.16 11.01 +R9H O10 MO5 O4 89.16 11.01 +R9H O19 MO5 O20 89.16 11.01 +R9H O19 MO5 O23 89.16 11.01 +R9H O19 MO5 O15 159.8 8.66 +R9H O19 MO5 O4 89.16 11.01 +R9H O20 MO5 O23 89.16 11.01 +R9H O20 MO5 O15 89.16 11.01 +R9H O20 MO5 O4 89.16 11.01 +R9H O23 MO5 O15 89.16 11.01 +R9H O23 MO5 O4 159.8 8.66 +R9H O15 MO5 O4 89.16 11.01 +R9H O21 MO6 O20 89.15 11.03 +R9H O21 MO6 O24 89.15 11.03 +R9H O21 MO6 O18 89.15 11.03 +R9H O21 MO6 O15 159.68 8.53 +R9H O21 MO6 O16 89.15 11.03 +R9H O20 MO6 O24 89.15 11.03 +R9H O20 MO6 O18 159.68 8.53 +R9H O20 MO6 O15 89.15 11.03 +R9H O20 MO6 O16 89.15 11.03 +R9H O24 MO6 O18 89.15 11.03 +R9H O24 MO6 O15 89.15 11.03 +R9H O24 MO6 O16 159.63 8.39 +R9H O18 MO6 O15 89.15 11.03 +R9H O18 MO6 O16 89.15 11.03 +R9H O15 MO6 O16 89.15 11.03 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +R9H sp3_sp3_1 C3 C1 C2 O3 60.000 10.0 3 +R9H sp3_sp3_2 C2 C1 C3 O4 180.000 10.0 3 +R9H sp3_sp3_3 C2 C1 C4 O16 60.000 10.0 3 +R9H sp2_sp3_1 C10 N1 C1 C2 120.000 20.0 6 +R9H sp3_sp3_4 C18 C19 S1 C16 -60.000 10.0 3 +R9H sp2_sp2_1 O25 C20 N3 C18 180.000 5.0 1 +R9H sp2_sp2_2 O25 C20 N4 C17 180.000 5.0 1 +R9H sp2_sp3_2 C23 C22 C21 C11 120.000 20.0 6 +R9H sp2_sp2_3 C21 C22 C23 C24 180.000 5.0 2 +R9H sp2_sp3_3 C22 C23 C24 C25 0.000 20.0 6 +R9H sp3_sp3_5 C23 C24 C25 C26 -60.000 10.0 3 +R9H sp3_sp3_6 C23 C24 S2 C27 60.000 10.0 3 +R9H sp3_sp3_7 C24 C25 C26 C27 -60.000 10.0 3 +R9H sp2_sp3_4 C28 N6 C25 C24 120.000 20.0 6 +R9H sp3_sp3_8 C25 C26 C27 S2 60.000 10.0 3 +R9H sp2_sp3_5 C28 N5 C26 C25 0.000 20.0 6 +R9H sp3_sp3_9 C26 C27 S2 C24 -60.000 10.0 3 +R9H sp2_sp3_6 N1 C10 C11 C21 120.000 20.0 6 +R9H sp2_sp2_4 C11 C10 N1 C1 180.000 5.0 2 +R9H sp2_sp2_5 O28 C28 N5 C26 180.000 5.0 1 +R9H sp2_sp2_6 O28 C28 N6 C25 180.000 5.0 1 +R9H sp3_sp3_10 C7 C5 C6 O2 60.000 10.0 3 +R9H sp3_sp3_11 C6 C5 C7 O1 180.000 10.0 3 +R9H sp3_sp3_12 C6 C5 C8 O15 60.000 10.0 3 +R9H sp2_sp3_7 C9 N2 C5 C6 120.000 20.0 6 +R9H sp2_sp2_7 C12 C9 N2 C5 180.000 5.0 2 +R9H sp3_sp3_13 C10 C11 C21 C22 180.000 10.0 3 +R9H sp2_sp3_8 N2 C9 C12 C13 120.000 20.0 6 +R9H sp3_sp3_14 C9 C12 C13 C14 180.000 10.0 3 +R9H sp3_sp3_15 C12 C13 C14 C15 180.000 10.0 3 +R9H sp3_sp3_16 C13 C14 C15 C16 180.000 10.0 3 +R9H sp3_sp3_17 C14 C15 C16 C17 180.000 10.0 3 +R9H sp3_sp3_18 C15 C16 S1 C19 60.000 10.0 3 +R9H sp3_sp3_19 C15 C16 C17 C18 -60.000 10.0 3 +R9H sp2_sp3_9 C20 N4 C17 C16 120.000 20.0 6 +R9H sp3_sp3_20 C16 C17 C18 C19 -60.000 10.0 3 +R9H sp3_sp3_21 C17 C18 C19 S1 60.000 10.0 3 +R9H sp2_sp3_10 C20 N3 C18 C17 0.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +R9H chir_1 C1 N1 C2 C3 both +R9H chir_2 C16 S1 C17 C15 positive +R9H chir_3 C17 N4 C16 C18 positive +R9H chir_4 C18 N3 C19 C17 negative +R9H chir_5 C24 S2 C25 C23 positive +R9H chir_6 C25 N6 C24 C26 positive +R9H chir_7 C26 N5 C27 C25 negative +R9H chir_8 C5 N2 C6 C7 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +R9H plan-1 C10 0.020 +R9H plan-1 C11 0.020 +R9H plan-1 N1 0.020 +R9H plan-1 O27 0.020 +R9H plan-2 C20 0.020 +R9H plan-2 N3 0.020 +R9H plan-2 N4 0.020 +R9H plan-2 O25 0.020 +R9H plan-3 C21 0.020 +R9H plan-3 C22 0.020 +R9H plan-3 C23 0.020 +R9H plan-3 H20 0.020 +R9H plan-4 C22 0.020 +R9H plan-4 C23 0.020 +R9H plan-4 C24 0.020 +R9H plan-4 H21 0.020 +R9H plan-5 C28 0.020 +R9H plan-5 N5 0.020 +R9H plan-5 N6 0.020 +R9H plan-5 O28 0.020 +R9H plan-6 C12 0.020 +R9H plan-6 C9 0.020 +R9H plan-6 N2 0.020 +R9H plan-6 O26 0.020 +R9H plan-7 C1 0.020 +R9H plan-7 C10 0.020 +R9H plan-7 H37 0.020 +R9H plan-7 N1 0.020 +R9H plan-8 C5 0.020 +R9H plan-8 C9 0.020 +R9H plan-8 H38 0.020 +R9H plan-8 N2 0.020 +R9H plan-9 C18 0.020 +R9H plan-9 C20 0.020 +R9H plan-9 H39 0.020 +R9H plan-9 N3 0.020 +R9H plan-10 C17 0.020 +R9H plan-10 C20 0.020 +R9H plan-10 H40 0.020 +R9H plan-10 N4 0.020 +R9H plan-11 C26 0.020 +R9H plan-11 C28 0.020 +R9H plan-11 H41 0.020 +R9H plan-11 N5 0.020 +R9H plan-12 C25 0.020 +R9H plan-12 C28 0.020 +R9H plan-12 H42 0.020 +R9H plan-12 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +R9H ring-1 C16 NO +R9H ring-1 C17 NO +R9H ring-1 C18 NO +R9H ring-1 C19 NO +R9H ring-1 S1 NO +R9H ring-2 C17 NO +R9H ring-2 C18 NO +R9H ring-2 C20 NO +R9H ring-2 N3 NO +R9H ring-2 N4 NO +R9H ring-3 C24 NO +R9H ring-3 C25 NO +R9H ring-3 C26 NO +R9H ring-3 C27 NO +R9H ring-3 S2 NO +R9H ring-4 C25 NO +R9H ring-4 C26 NO +R9H ring-4 C28 NO +R9H ring-4 N5 NO +R9H ring-4 N6 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R9H acedrg 311 'dictionary generator' +R9H 'acedrg_database' 12 'data source' +R9H rdkit 2019.09.1 'Chemoinformatics tool' +R9H servalcat 0.4.93 'optimization tool' +R9H metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RAX.cif b/r/RAX.cif index a6a5b92e4..386ca4029 100644 --- a/r/RAX.cif +++ b/r/RAX.cif @@ -7,52 +7,59 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RAX RAX '. ' NON-POLYMER 34 18 . +RAX RAX . NON-POLYMER 39 19 . data_comp_RAX loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RAX C1 C CH3 0.000 -32.439 -50.585 38.231 -RAX H11 H H 0.000 -33.393 -50.193 38.470 -RAX H12 H H 0.000 -32.441 -50.941 37.234 -RAX H13 H H 0.000 -32.207 -51.380 38.891 -RAX C2 C CT 0.000 -31.396 -49.493 38.373 -RAX RU RU RU 0.000 -31.330 -47.550 37.247 -RAX C3 C C 0.000 -30.261 -49.525 37.472 -RAX C4 C C 0.000 -29.287 -48.474 37.520 -RAX C9 C C 0.000 -30.620 -47.339 39.315 -RAX C10 C C 0.000 -31.606 -48.375 39.269 -RAX C5 C CH1 0.000 -29.453 -47.350 38.433 -RAX H5 H H 0.000 -28.824 -46.454 38.332 -RAX P1 P P 0.000 -31.606 -47.811 34.925 -RAX C16 C CH2 0.000 -30.146 -47.479 33.838 -RAX H162 H H 0.000 -29.299 -48.124 34.082 -RAX H161 H H 0.000 -29.831 -46.434 33.884 -RAX C20 C CH2 0.000 -32.976 -46.804 34.199 -RAX H202 H H 0.000 -32.761 -45.735 34.254 -RAX H201 H H 0.000 -33.929 -47.008 34.691 -RAX C18 C CH2 0.000 -32.109 -49.546 34.495 -RAX H181 H H 0.000 -33.041 -49.820 34.993 -RAX H182 H H 0.000 -31.329 -50.260 34.767 -RAX N3 N NT 0.000 -32.307 -49.563 33.026 -RAX C17 C CH2 0.000 -31.036 -49.217 32.324 -RAX H172 H H 0.000 -31.179 -49.452 31.268 -RAX H171 H H 0.000 -30.256 -49.861 32.737 -RAX C21 C CH2 0.000 -33.423 -48.659 32.645 -RAX H211 H H 0.000 -34.273 -48.877 33.295 -RAX H212 H H 0.000 -33.694 -48.872 31.609 -RAX N2 N NT 0.000 -33.051 -47.223 32.777 -RAX C19 C CH2 0.000 -31.769 -46.914 32.079 -RAX H192 H H 0.000 -31.523 -45.875 32.310 -RAX H191 H H 0.000 -31.958 -47.012 31.008 -RAX N1 N NT 0.000 -30.632 -47.793 32.467 +RAX RU RU RU RU 4.00 -31.280 -47.429 37.680 +RAX C1 C1 C CH3 0 -32.284 -50.425 38.845 +RAX C2 C2 C CR6 0 -31.241 -49.333 38.776 +RAX C3 C3 C CR16 0 -30.262 -49.335 37.772 +RAX C4 C4 C CR16 0 -29.302 -48.325 37.705 +RAX C5 C5 C CR16 0 -29.310 -47.297 38.645 +RAX N1 N1 N N30 0 -30.753 -47.711 32.745 +RAX C9 C9 C CR16 0 -30.266 -47.287 39.654 +RAX N2 N2 N N30 0 -33.130 -47.094 33.085 +RAX C10 C10 C CR16 0 -31.228 -48.287 39.712 +RAX C16 C16 C CH2 0 -30.325 -47.443 34.136 +RAX C17 C17 C CH2 0 -31.182 -49.119 32.577 +RAX C18 C18 C CH2 0 -32.195 -49.403 34.783 +RAX P1 P1 P P1 -2 -31.669 -47.722 35.400 +RAX C20 C20 C CH2 0 -32.995 -46.749 34.518 +RAX N3 N3 N N30 0 -32.417 -49.457 33.321 +RAX C21 C21 C CH2 0 -33.488 -48.520 32.907 +RAX C19 C19 C CH2 0 -31.873 -46.828 32.347 +RAX CL1 CL1 CL CL -1 -33.670 -47.207 37.894 +RAX CL2 CL2 CL CL -1 -31.198 -45.063 37.229 +RAX H1 H1 H H 0 -32.554 -50.564 39.769 +RAX H2 H2 H H 0 -31.916 -51.254 38.493 +RAX H3 H3 H H 0 -33.059 -50.169 38.319 +RAX H4 H4 H H 0 -30.257 -50.028 37.131 +RAX H5 H5 H H 0 -28.649 -48.339 37.024 +RAX H6 H6 H H 0 -28.657 -46.616 38.605 +RAX H8 H8 H H 0 -30.273 -46.589 40.289 +RAX H10 H10 H H 0 -31.877 -48.271 40.398 +RAX H11 H11 H H 0 -30.021 -46.506 34.207 +RAX H12 H12 H H 0 -29.562 -48.028 34.360 +RAX H13 H13 H H 0 -30.454 -49.719 32.864 +RAX H14 H14 H H 0 -31.320 -49.304 31.619 +RAX H15 H15 H H 0 -33.027 -49.658 35.249 +RAX H16 H16 H H 0 -31.496 -50.056 35.030 +RAX H17 H17 H H 0 -33.856 -46.912 34.973 +RAX H18 H18 H H 0 -32.783 -45.788 34.602 +RAX H20 H20 H H 0 -33.712 -48.683 31.961 +RAX H21 H21 H H 0 -34.309 -48.717 33.415 +RAX H22 H22 H H 0 -32.038 -46.928 31.381 +RAX H23 H23 H H 0 -31.610 -45.887 32.479 loop_ _chem_comp_tree.comp_id @@ -60,101 +67,152 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -RAX C1 n/a C2 START -RAX H11 C1 . . -RAX H12 C1 . . -RAX H13 C1 . . -RAX C2 C1 RU . -RAX RU C2 P1 . -RAX C3 RU . . -RAX C4 RU . . -RAX C9 RU . . -RAX C10 RU . . -RAX C5 RU H5 . -RAX H5 C5 . . -RAX P1 RU C18 . -RAX C16 P1 H161 . -RAX H162 C16 . . -RAX H161 C16 . . -RAX C20 P1 H201 . -RAX H202 C20 . . -RAX H201 C20 . . -RAX C18 P1 N3 . -RAX H181 C18 . . -RAX H182 C18 . . -RAX N3 C18 C21 . -RAX C17 N3 H171 . -RAX H172 C17 . . -RAX H171 C17 . . -RAX C21 N3 N2 . -RAX H211 C21 . . -RAX H212 C21 . . -RAX N2 C21 C19 . -RAX C19 N2 N1 . -RAX H192 C19 . . -RAX H191 C19 . . -RAX N1 C19 . END -RAX C2 C3 . ADD -RAX C2 C10 . ADD -RAX C3 C4 . ADD -RAX C4 C5 . ADD -RAX C5 C9 . ADD -RAX N1 C16 . ADD -RAX N1 C17 . ADD -RAX C9 C10 . ADD -RAX N2 C20 . ADD +RAX C1 n/a C2 START +RAX H11 C1 . . +RAX H12 C1 . . +RAX H13 C1 . . +RAX C2 C1 RU . +RAX RU C2 P1 . +RAX C3 RU . . +RAX C4 RU . . +RAX C9 RU . . +RAX C10 RU . . +RAX C5 RU H5 . +RAX H5 C5 . . +RAX P1 RU C18 . +RAX C16 P1 H161 . +RAX H162 C16 . . +RAX H161 C16 . . +RAX C20 P1 H201 . +RAX H202 C20 . . +RAX H201 C20 . . +RAX C18 P1 N3 . +RAX H181 C18 . . +RAX H182 C18 . . +RAX N3 C18 C21 . +RAX C17 N3 H171 . +RAX H172 C17 . . +RAX H171 C17 . . +RAX C21 N3 N2 . +RAX H211 C21 . . +RAX H212 C21 . . +RAX N2 C21 C19 . +RAX C19 N2 N1 . +RAX H192 C19 . . +RAX H191 C19 . . +RAX N1 C19 . END +RAX C2 C3 . ADD +RAX C2 C10 . ADD +RAX C3 C4 . ADD +RAX C4 C5 . ADD +RAX C5 C9 . ADD +RAX N1 C16 . ADD +RAX N1 C17 . ADD +RAX C9 C10 . ADD +RAX N2 C20 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RAX C1 C(C[6a]C[6a]2)(H)3 +RAX C2 C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,2|H<1>} +RAX C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +RAX C4 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +RAX C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +RAX N1 N[3x6](C[6,6]N[3x6]HH)2(C[6,6]P[3x6]HH){3|C<4>} +RAX C9 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +RAX N2 N[3x6](C[6,6]N[3x6]HH)2(C[6,6]P[3x6]HH){3|C<4>} +RAX C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +RAX C16 C[6,6](N[3x6]C[6,6]2)(P[3x6]C[6,6]2)(H)2{2|N<3>,8|H<1>} +RAX C17 C[6,6](N[3x6]C[6,6]2)2(H)2{1|N<3>,1|P<3>,8|H<1>} +RAX C18 C[6,6](N[3x6]C[6,6]2)(P[3x6]C[6,6]2)(H)2{2|N<3>,8|H<1>} +RAX P1 P[3x6](C[6,6]N[3x6]HH)3{3|C<4>} +RAX C20 C[6,6](N[3x6]C[6,6]2)(P[3x6]C[6,6]2)(H)2{2|N<3>,8|H<1>} +RAX N3 N[3x6](C[6,6]N[3x6]HH)2(C[6,6]P[3x6]HH){3|C<4>} +RAX C21 C[6,6](N[3x6]C[6,6]2)2(H)2{1|N<3>,1|P<3>,8|H<1>} +RAX C19 C[6,6](N[3x6]C[6,6]2)2(H)2{1|N<3>,1|P<3>,8|H<1>} +RAX CL1 Cl +RAX CL2 Cl +RAX H1 H(CC[6a]HH) +RAX H2 H(CC[6a]HH) +RAX H3 H(CC[6a]HH) +RAX H4 H(C[6a]C[6a]2) +RAX H5 H(C[6a]C[6a]2) +RAX H6 H(C[6a]C[6a]2) +RAX H8 H(C[6a]C[6a]2) +RAX H10 H(C[6a]C[6a]2) +RAX H11 H(C[6,6]N[3x6]P[3x6]H) +RAX H12 H(C[6,6]N[3x6]P[3x6]H) +RAX H13 H(C[6,6]N[3x6]2H) +RAX H14 H(C[6,6]N[3x6]2H) +RAX H15 H(C[6,6]N[3x6]P[3x6]H) +RAX H16 H(C[6,6]N[3x6]P[3x6]H) +RAX H17 H(C[6,6]N[3x6]P[3x6]H) +RAX H18 H(C[6,6]N[3x6]P[3x6]H) +RAX H20 H(C[6,6]N[3x6]2H) +RAX H21 H(C[6,6]N[3x6]2H) +RAX H22 H(C[6,6]N[3x6]2H) +RAX H23 H(C[6,6]N[3x6]2H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RAX C2 C1 single 1.524 0.020 1.524 0.020 -RAX C2 C3 single 1.507 0.020 1.507 0.020 -RAX C2 C10 single 1.507 0.020 1.507 0.020 -RAX RU C2 single 2.247 0.020 2.247 0.020 -RAX C3 C4 aromatic 1.330 0.020 1.330 0.020 -RAX C3 RU metal 2.257 0.020 2.257 0.020 -RAX C4 C5 single 1.500 0.020 1.500 0.020 -RAX C4 RU metal 2.259 0.020 2.259 0.020 -RAX C5 C9 single 1.500 0.020 1.500 0.020 -RAX C5 RU metal 2.229 0.020 2.229 0.020 -RAX N1 C16 single 1.469 0.020 1.469 0.020 -RAX N1 C17 single 1.469 0.020 1.469 0.020 -RAX N1 C19 single 1.469 0.020 1.469 0.020 -RAX C9 C10 aromatic 1.330 0.020 1.330 0.020 -RAX C9 RU metal 2.197 0.020 2.197 0.020 -RAX N2 C20 single 1.469 0.020 1.469 0.020 -RAX N2 C21 single 1.469 0.020 1.469 0.020 -RAX C19 N2 single 1.469 0.020 1.469 0.020 -RAX C10 RU metal 2.201 0.020 2.201 0.020 -RAX C16 P1 single 1.812 0.020 1.812 0.020 -RAX C17 N3 single 1.469 0.020 1.469 0.020 -RAX C18 P1 single 1.812 0.020 1.812 0.020 -RAX N3 C18 single 1.469 0.020 1.469 0.020 -RAX P1 RU metal 2.353 0.020 2.353 0.020 -RAX C20 P1 single 1.812 0.020 1.812 0.020 -RAX C21 N3 single 1.469 0.020 1.469 0.020 -RAX H11 C1 single 1.089 0.010 0.989 0.005 -RAX H12 C1 single 1.089 0.010 0.989 0.005 -RAX H13 C1 single 1.089 0.010 0.989 0.005 -RAX H5 C5 single 1.089 0.010 0.989 0.005 -RAX H161 C16 single 1.089 0.010 0.989 0.005 -RAX H162 C16 single 1.089 0.010 0.989 0.005 -RAX H171 C17 single 1.089 0.010 0.989 0.005 -RAX H172 C17 single 1.089 0.010 0.989 0.005 -RAX H181 C18 single 1.089 0.010 0.989 0.005 -RAX H182 C18 single 1.089 0.010 0.989 0.005 -RAX H201 C20 single 1.089 0.010 0.989 0.005 -RAX H202 C20 single 1.089 0.010 0.989 0.005 -RAX H211 C21 single 1.089 0.010 0.989 0.005 -RAX H212 C21 single 1.089 0.010 0.989 0.005 -RAX H191 C19 single 1.089 0.010 0.989 0.005 -RAX H192 C19 single 1.089 0.010 0.989 0.005 +RAX RU P1 SINGLE n 2.33 0.04 2.33 0.04 +RAX RU CL1 SINGLE n 2.41 0.01 2.41 0.01 +RAX RU CL2 SINGLE n 2.41 0.01 2.41 0.01 +RAX RU C2 SINGLE n 2.2 0.02 2.2 0.02 +RAX RU C3 SINGLE n 2.18 0.02 2.18 0.02 +RAX RU C4 SINGLE n 2.19 0.02 2.19 0.02 +RAX RU C5 SINGLE n 2.22 0.03 2.22 0.03 +RAX RU C9 SINGLE n 2.24 0.02 2.24 0.02 +RAX RU C10 SINGLE n 2.23 0.03 2.23 0.03 +RAX C1 C2 SINGLE n 1.505 0.0200 1.505 0.0200 +RAX C2 C3 DOUBLE y 1.384 0.0200 1.384 0.0200 +RAX C2 C10 SINGLE y 1.384 0.0200 1.384 0.0200 +RAX C3 C4 SINGLE y 1.386 0.0131 1.386 0.0131 +RAX C4 C5 DOUBLE y 1.376 0.0151 1.376 0.0151 +RAX C5 C9 SINGLE y 1.375 0.0155 1.375 0.0155 +RAX N1 C16 SINGLE n 1.468 0.0100 1.468 0.0100 +RAX N1 C17 SINGLE n 1.468 0.0100 1.468 0.0100 +RAX N1 C19 SINGLE n 1.468 0.0100 1.468 0.0100 +RAX C9 C10 DOUBLE y 1.386 0.0131 1.386 0.0131 +RAX N2 C20 SINGLE n 1.468 0.0100 1.468 0.0100 +RAX N2 C21 SINGLE n 1.468 0.0100 1.468 0.0100 +RAX N2 C19 SINGLE n 1.468 0.0100 1.468 0.0100 +RAX C16 P1 SINGLE n 1.860 0.0100 1.860 0.0100 +RAX C17 N3 SINGLE n 1.468 0.0100 1.468 0.0100 +RAX C18 P1 SINGLE n 1.860 0.0100 1.860 0.0100 +RAX C18 N3 SINGLE n 1.468 0.0100 1.468 0.0100 +RAX P1 C20 SINGLE n 1.860 0.0100 1.860 0.0100 +RAX N3 C21 SINGLE n 1.468 0.0100 1.468 0.0100 +RAX C1 H1 SINGLE n 1.092 0.0100 0.972 0.0144 +RAX C1 H2 SINGLE n 1.092 0.0100 0.972 0.0144 +RAX C1 H3 SINGLE n 1.092 0.0100 0.972 0.0144 +RAX C3 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +RAX C4 H5 SINGLE n 1.085 0.0150 0.944 0.0180 +RAX C5 H6 SINGLE n 1.085 0.0150 0.944 0.0170 +RAX C9 H8 SINGLE n 1.085 0.0150 0.944 0.0180 +RAX C10 H10 SINGLE n 1.085 0.0150 0.944 0.0143 +RAX C16 H11 SINGLE n 1.092 0.0100 0.987 0.0100 +RAX C16 H12 SINGLE n 1.092 0.0100 0.987 0.0100 +RAX C17 H13 SINGLE n 1.092 0.0100 0.984 0.0100 +RAX C17 H14 SINGLE n 1.092 0.0100 0.984 0.0100 +RAX C18 H15 SINGLE n 1.092 0.0100 0.987 0.0100 +RAX C18 H16 SINGLE n 1.092 0.0100 0.987 0.0100 +RAX C20 H17 SINGLE n 1.092 0.0100 0.987 0.0100 +RAX C20 H18 SINGLE n 1.092 0.0100 0.987 0.0100 +RAX C21 H20 SINGLE n 1.092 0.0100 0.984 0.0100 +RAX C21 H21 SINGLE n 1.092 0.0100 0.984 0.0100 +RAX C19 H22 SINGLE n 1.092 0.0100 0.984 0.0100 +RAX C19 H23 SINGLE n 1.092 0.0100 0.984 0.0100 loop_ _chem_comp_angle.comp_id @@ -163,108 +221,117 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RAX H11 C1 H12 109.470 3.000 -RAX H11 C1 H13 109.470 3.000 -RAX H12 C1 H13 109.470 3.000 -RAX H11 C1 C2 109.470 3.000 -RAX H12 C1 C2 109.470 3.000 -RAX H13 C1 C2 109.470 3.000 -RAX C1 C2 RU 109.500 3.000 -RAX C1 C2 C3 109.470 3.000 -RAX C1 C2 C10 109.470 3.000 -RAX C3 C2 C10 109.500 3.000 -RAX RU C2 C3 70.823 3.000 -RAX RU C2 C10 68.575 3.000 -RAX C2 RU C3 39.099 3.000 -RAX C2 RU C4 67.185 3.000 -RAX C2 RU C9 67.713 3.000 -RAX C2 RU C10 39.594 3.000 -RAX C2 RU C5 80.544 3.000 -RAX C2 RU P1 113.280 3.000 -RAX C3 RU C4 34.258 3.000 -RAX C3 RU C9 80.625 3.000 -RAX C4 RU C9 68.479 3.000 -RAX C3 RU C10 68.891 3.000 -RAX C4 RU C10 81.320 3.000 -RAX C9 RU C10 35.207 3.000 -RAX C3 RU C5 68.078 3.000 -RAX C4 RU C5 39.043 3.000 -RAX C9 RU C5 39.613 3.000 -RAX C10 RU C5 69.545 3.000 -RAX C3 RU P1 93.260 3.000 -RAX C4 RU P1 100.370 3.000 -RAX C9 RU P1 167.865 3.000 -RAX C10 RU P1 148.238 3.000 -RAX C5 RU P1 129.326 3.000 -RAX RU C3 C2 70.079 3.000 -RAX RU C3 C4 72.948 3.000 -RAX C2 C3 C4 120.000 3.000 -RAX RU C4 C3 72.795 3.000 -RAX RU C4 C5 69.416 3.000 -RAX C3 C4 C5 120.000 3.000 -RAX RU C9 C5 71.370 3.000 -RAX RU C9 C10 72.583 3.000 -RAX C5 C9 C10 120.000 3.000 -RAX RU C10 C2 71.830 3.000 -RAX RU C10 C9 72.210 3.000 -RAX C2 C10 C9 120.000 3.000 -RAX RU C5 H5 109.500 3.000 -RAX RU C5 C4 71.542 3.000 -RAX RU C5 C9 69.017 3.000 -RAX C4 C5 C9 111.000 3.000 -RAX H5 C5 C4 108.810 3.000 -RAX H5 C5 C9 108.810 3.000 -RAX RU P1 C16 109.500 3.000 -RAX RU P1 C20 109.500 3.000 -RAX RU P1 C18 109.500 3.000 -RAX C16 P1 C20 109.500 3.000 -RAX C16 P1 C18 109.500 3.000 -RAX C20 P1 C18 109.500 3.000 -RAX P1 C16 H162 109.500 3.000 -RAX P1 C16 H161 109.500 3.000 -RAX P1 C16 N1 109.500 3.000 -RAX H162 C16 H161 107.900 3.000 -RAX H162 C16 N1 109.470 3.000 -RAX H161 C16 N1 109.470 3.000 -RAX P1 C20 H202 109.500 3.000 -RAX P1 C20 H201 109.500 3.000 -RAX P1 C20 N2 109.500 3.000 -RAX H202 C20 H201 107.900 3.000 -RAX H202 C20 N2 109.470 3.000 -RAX H201 C20 N2 109.470 3.000 -RAX P1 C18 H181 109.500 3.000 -RAX P1 C18 H182 109.500 3.000 -RAX P1 C18 N3 109.500 3.000 -RAX H181 C18 H182 107.900 3.000 -RAX H181 C18 N3 109.470 3.000 -RAX H182 C18 N3 109.470 3.000 -RAX C18 N3 C17 109.470 3.000 -RAX C18 N3 C21 109.470 3.000 -RAX C17 N3 C21 109.470 3.000 -RAX N3 C17 H172 109.470 3.000 -RAX N3 C17 H171 109.470 3.000 -RAX N3 C17 N1 109.500 3.000 -RAX H172 C17 H171 107.900 3.000 -RAX H172 C17 N1 109.470 3.000 -RAX H171 C17 N1 109.470 3.000 -RAX N3 C21 H211 109.470 3.000 -RAX N3 C21 H212 109.470 3.000 -RAX N3 C21 N2 109.500 3.000 -RAX H211 C21 H212 107.900 3.000 -RAX H211 C21 N2 109.470 3.000 -RAX H212 C21 N2 109.470 3.000 -RAX C21 N2 C19 109.470 3.000 -RAX C21 N2 C20 109.470 3.000 -RAX C19 N2 C20 109.470 3.000 -RAX N2 C19 H192 109.470 3.000 -RAX N2 C19 H191 109.470 3.000 -RAX N2 C19 N1 109.500 3.000 -RAX H192 C19 H191 107.900 3.000 -RAX H192 C19 N1 109.470 3.000 -RAX H191 C19 N1 109.470 3.000 -RAX C19 N1 C16 109.470 3.000 -RAX C19 N1 C17 109.470 3.000 -RAX C16 N1 C17 109.470 3.000 +RAX RU P1 C16 109.47 5.0 +RAX RU P1 C18 109.47 5.0 +RAX RU P1 C20 109.47 5.0 +RAX C2 C1 H1 109.565 1.50 +RAX C2 C1 H2 109.565 1.50 +RAX C2 C1 H3 109.565 1.50 +RAX H1 C1 H2 109.334 1.91 +RAX H1 C1 H3 109.334 1.91 +RAX H2 C1 H3 109.334 1.91 +RAX C1 C2 C3 121.033 1.75 +RAX C1 C2 C10 121.033 1.75 +RAX C3 C2 C10 117.934 1.50 +RAX C2 C3 C4 121.044 1.55 +RAX C2 C3 H4 119.329 1.50 +RAX C4 C3 H4 119.627 1.50 +RAX C3 C4 C5 120.103 1.50 +RAX C3 C4 H5 119.890 1.50 +RAX C5 C4 H5 120.000 1.50 +RAX C4 C5 C9 119.788 1.50 +RAX C4 C5 H6 120.106 1.50 +RAX C9 C5 H6 120.106 1.50 +RAX C16 N1 C17 110.960 1.50 +RAX C16 N1 C19 110.960 1.50 +RAX C17 N1 C19 108.432 1.50 +RAX C5 C9 C10 120.103 1.50 +RAX C5 C9 H8 120.000 1.50 +RAX C10 C9 H8 119.890 1.50 +RAX C20 N2 C21 110.960 1.50 +RAX C20 N2 C19 110.960 1.50 +RAX C21 N2 C19 108.432 1.50 +RAX C2 C10 C9 121.044 1.55 +RAX C2 C10 H10 119.329 1.50 +RAX C9 C10 H10 119.627 1.50 +RAX N1 C16 P1 113.988 1.50 +RAX N1 C16 H11 108.491 1.50 +RAX N1 C16 H12 108.491 1.50 +RAX P1 C16 H11 107.377 2.51 +RAX P1 C16 H12 107.377 2.51 +RAX H11 C16 H12 108.112 3.00 +RAX N1 C17 N3 114.257 1.50 +RAX N1 C17 H13 108.669 1.50 +RAX N1 C17 H14 108.669 1.50 +RAX N3 C17 H13 108.669 1.50 +RAX N3 C17 H14 108.669 1.50 +RAX H13 C17 H14 108.293 3.00 +RAX P1 C18 N3 113.988 1.50 +RAX P1 C18 H15 107.377 2.51 +RAX P1 C18 H16 107.377 2.51 +RAX N3 C18 H15 108.491 1.50 +RAX N3 C18 H16 108.491 1.50 +RAX H15 C18 H16 108.112 3.00 +RAX C16 P1 C18 95.997 1.50 +RAX C16 P1 C20 95.997 1.50 +RAX C18 P1 C20 95.997 1.50 +RAX N2 C20 P1 113.988 1.50 +RAX N2 C20 H17 108.491 1.50 +RAX N2 C20 H18 108.491 1.50 +RAX P1 C20 H17 107.377 2.51 +RAX P1 C20 H18 107.377 2.51 +RAX H17 C20 H18 108.112 3.00 +RAX C17 N3 C18 110.960 1.50 +RAX C17 N3 C21 108.432 1.50 +RAX C18 N3 C21 110.960 1.50 +RAX N2 C21 N3 114.257 1.50 +RAX N2 C21 H20 108.669 1.50 +RAX N2 C21 H21 108.669 1.50 +RAX N3 C21 H20 108.669 1.50 +RAX N3 C21 H21 108.669 1.50 +RAX H20 C21 H21 108.293 3.00 +RAX N1 C19 N2 114.257 1.50 +RAX N1 C19 H22 108.669 1.50 +RAX N1 C19 H23 108.669 1.50 +RAX N2 C19 H22 108.669 1.50 +RAX N2 C19 H23 108.669 1.50 +RAX H22 C19 H23 108.293 3.00 +RAX P1 RU CL1 86.9 3.46 +RAX P1 RU CL2 86.88 3.44 +RAX P1 RU C2 111.89 13.01 +RAX P1 RU C3 93.1 4.97 +RAX P1 RU C4 100.21 10.76 +RAX P1 RU C5 129.08 16.61 +RAX P1 RU C9 156.93 7.86 +RAX P1 RU C10 145.5 15.97 +RAX CL1 RU CL2 87.79 1.22 +RAX CL1 RU C2 97.89 10.61 +RAX CL1 RU C3 127.57 16.46 +RAX CL1 RU C4 155.53 7.48 +RAX CL1 RU C5 143.41 16.24 +RAX CL1 RU C9 109.79 12.94 +RAX CL1 RU C10 91.03 4.02 +RAX CL2 RU C2 155.19 7.75 +RAX CL2 RU C3 144.14 16.25 +RAX CL2 RU C4 109.7 13.49 +RAX CL2 RU C5 90.64 3.61 +RAX CL2 RU C9 98.3 10.11 +RAX CL2 RU C10 126.92 16.15 +RAX C2 RU C3 37.54 0.52 +RAX C2 RU C4 67.87 0.63 +RAX C2 RU C5 79.68 0.98 +RAX C2 RU C9 66.62 0.58 +RAX C2 RU C10 37.29 0.43 +RAX C3 RU C4 37.74 0.51 +RAX C3 RU C5 67.55 0.78 +RAX C3 RU C9 78.88 0.72 +RAX C3 RU C10 67.13 0.76 +RAX C4 RU C5 37.42 0.48 +RAX C4 RU C9 66.79 0.64 +RAX C4 RU C10 79.3 0.95 +RAX C5 RU C9 36.88 0.77 +RAX C5 RU C10 66.56 0.58 +RAX C9 RU C10 36.43 0.76 loop_ _chem_comp_tor.comp_id @@ -276,26 +343,25 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RAX var_1 H13 C1 C2 RU 180.000 20.000 3 -RAX var_2 C1 C2 C3 RU 122.330 20.000 3 -RAX var_3 C1 C2 C10 RU -121.084 20.000 3 -RAX var_4 C1 C2 RU P1 -48.534 20.000 3 -RAX CONST_1 C2 RU C4 C3 29.464 0.000 0 -RAX var_5 C2 RU C9 C5 103.234 20.000 3 -RAX var_6 C2 RU C5 C4 64.784 20.000 3 -RAX var_7 C2 RU P1 C18 9.519 20.000 3 -RAX var_8 RU P1 C16 N1 177.426 20.000 3 -RAX var_9 RU P1 C20 N2 -174.593 20.000 3 -RAX var_10 RU P1 C18 N3 177.558 20.000 3 -RAX var_11 P1 C18 N3 C21 -63.534 20.000 3 -RAX var_12 C18 N3 C17 N1 -70.519 20.000 3 -RAX var_13 C18 N3 C21 N2 72.380 20.000 3 -RAX var_14 N3 C21 N2 C19 51.111 20.000 3 -RAX var_15 C21 N2 C20 P1 63.427 20.000 3 -RAX var_16 C21 N2 C19 N1 -52.974 20.000 3 -RAX var_17 N2 C19 N1 C16 -72.360 20.000 3 -RAX var_18 C19 N1 C16 P1 61.304 20.000 3 -RAX var_19 C19 N1 C17 N3 -52.271 20.000 3 +RAX sp2_sp3_1 C3 C2 C1 H1 150.000 20.0 6 +RAX sp3_sp3_1 N1 C17 N3 C18 60.000 10.0 3 +RAX sp3_sp3_2 N3 C18 P1 C16 60.000 10.0 3 +RAX sp3_sp3_3 P1 C18 N3 C17 -60.000 10.0 3 +RAX sp3_sp3_4 N2 C20 P1 C16 60.000 10.0 3 +RAX sp3_sp3_5 N2 C21 N3 C17 60.000 10.0 3 +RAX const_0 C1 C2 C3 C4 180.000 0.0 1 +RAX const_1 C9 C10 C2 C1 180.000 0.0 1 +RAX const_2 C2 C3 C4 C5 0.000 0.0 1 +RAX const_3 C3 C4 C5 C9 0.000 0.0 1 +RAX const_4 C4 C5 C9 C10 0.000 0.0 1 +RAX sp3_sp3_6 N3 C17 N1 C16 60.000 10.0 3 +RAX sp3_sp3_7 N2 C19 N1 C16 180.000 10.0 3 +RAX sp3_sp3_8 P1 C16 N1 C17 60.000 10.0 3 +RAX const_5 C2 C10 C9 C5 0.000 0.0 1 +RAX sp3_sp3_9 P1 C20 N2 C21 -60.000 10.0 3 +RAX sp3_sp3_10 N3 C21 N2 C20 -60.000 10.0 3 +RAX sp3_sp3_11 N1 C19 N2 C20 60.000 10.0 3 +RAX sp3_sp3_12 N1 C16 P1 C18 -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -305,19 +371,71 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -RAX chir_03 N1 C16 C17 C19 negativ -RAX chir_04 N2 C20 C21 C19 positiv -RAX chir_05 N3 C17 C18 C21 negativ +RAX chir_1 N1 C16 C17 C19 both +RAX chir_2 N2 C20 C21 C19 both +RAX chir_3 N3 C18 C17 C21 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RAX plan-1 C3 0.020 -RAX plan-1 C2 0.020 -RAX plan-1 C4 0.020 -RAX plan-1 C5 0.020 -RAX plan-1 C9 0.020 +RAX plan-1 C1 0.020 RAX plan-1 C10 0.020 -RAX plan-1 C1 0.020 +RAX plan-1 C2 0.020 +RAX plan-1 C3 0.020 +RAX plan-1 C4 0.020 +RAX plan-1 C5 0.020 +RAX plan-1 C9 0.020 +RAX plan-1 H10 0.020 +RAX plan-1 H4 0.020 +RAX plan-1 H5 0.020 +RAX plan-1 H6 0.020 +RAX plan-1 H8 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RAX ring-1 N1 NO +RAX ring-1 C16 NO +RAX ring-1 C17 NO +RAX ring-1 C18 NO +RAX ring-1 P1 NO +RAX ring-1 N3 NO +RAX ring-2 N1 NO +RAX ring-2 N2 NO +RAX ring-2 C17 NO +RAX ring-2 N3 NO +RAX ring-2 C21 NO +RAX ring-2 C19 NO +RAX ring-3 N2 NO +RAX ring-3 C18 NO +RAX ring-3 P1 NO +RAX ring-3 C20 NO +RAX ring-3 N3 NO +RAX ring-3 C21 NO +RAX ring-4 N1 NO +RAX ring-4 N2 NO +RAX ring-4 C16 NO +RAX ring-4 P1 NO +RAX ring-4 C20 NO +RAX ring-4 C19 NO +RAX ring-5 C2 YES +RAX ring-5 C3 YES +RAX ring-5 C4 YES +RAX ring-5 C5 YES +RAX ring-5 C9 YES +RAX ring-5 C10 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RAX acedrg 311 'dictionary generator' +RAX 'acedrg_database' 12 'data source' +RAX rdkit 2019.09.1 'Chemoinformatics tool' +RAX servalcat 0.4.93 'optimization tool' +RAX metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RBN.cif b/r/RBN.cif new file mode 100644 index 000000000..c37bc67c9 --- /dev/null +++ b/r/RBN.cif @@ -0,0 +1,199 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RBN RBN "Benzeneruthenium(II) chloride" NON-POLYMER 14 8 . + +data_comp_RBN +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RBN RU1 RU1 RU RU 2.00 -9.946 9.500 -4.438 +RBN C1 C1 C CR16 0 -8.208 8.530 -5.278 +RBN CL1 CL1 CL CL -1 -9.758 11.912 -4.470 +RBN C2 C2 C CR16 0 -9.214 7.575 -5.082 +RBN CL2 CL2 CL CL -1 -12.167 9.795 -3.526 +RBN C3 C3 C CR16 0 -9.808 7.426 -3.826 +RBN C4 C4 C CR16 0 -9.397 8.238 -2.765 +RBN C5 C5 C CR16 0 -8.394 9.189 -2.960 +RBN C6 C6 C CR16 0 -7.801 9.338 -4.217 +RBN H1 H1 H H 0 -7.808 8.629 -6.127 +RBN H2 H2 H H 0 -9.490 7.028 -5.801 +RBN H3 H3 H H 0 -10.486 6.783 -3.695 +RBN H4 H4 H H 0 -9.795 8.141 -1.915 +RBN H5 H5 H H 0 -8.119 9.736 -2.242 +RBN H6 H6 H H 0 -7.123 9.982 -4.346 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RBN C1 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +RBN CL1 Cl +RBN C2 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +RBN CL2 Cl +RBN C3 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +RBN C4 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +RBN C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +RBN C6 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +RBN H1 H(C[6a]C[6a]2) +RBN H2 H(C[6a]C[6a]2) +RBN H3 H(C[6a]C[6a]2) +RBN H4 H(C[6a]C[6a]2) +RBN H5 H(C[6a]C[6a]2) +RBN H6 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RBN RU1 C2 SINGLE n 2.17 0.02 2.17 0.02 +RBN RU1 C3 SINGLE n 2.19 0.02 2.19 0.02 +RBN RU1 C4 SINGLE n 2.18 0.02 2.18 0.02 +RBN RU1 C5 SINGLE n 2.18 0.02 2.18 0.02 +RBN RU1 C6 SINGLE n 2.18 0.02 2.18 0.02 +RBN RU1 C1 SINGLE n 2.18 0.02 2.18 0.02 +RBN RU1 CL1 SINGLE n 2.42 0.01 2.42 0.01 +RBN RU1 CL2 SINGLE n 2.42 0.01 2.42 0.01 +RBN C1 C2 DOUBLE y 1.371 0.0200 1.371 0.0200 +RBN C1 C6 SINGLE y 1.371 0.0200 1.371 0.0200 +RBN C2 C3 SINGLE y 1.371 0.0200 1.371 0.0200 +RBN C3 C4 DOUBLE y 1.371 0.0200 1.371 0.0200 +RBN C4 C5 SINGLE y 1.371 0.0200 1.371 0.0200 +RBN C5 C6 DOUBLE y 1.371 0.0200 1.371 0.0200 +RBN C1 H1 SINGLE n 1.085 0.0150 0.944 0.0170 +RBN C2 H2 SINGLE n 1.085 0.0150 0.944 0.0170 +RBN C3 H3 SINGLE n 1.085 0.0150 0.944 0.0170 +RBN C4 H4 SINGLE n 1.085 0.0150 0.944 0.0170 +RBN C5 H5 SINGLE n 1.085 0.0150 0.944 0.0170 +RBN C6 H6 SINGLE n 1.085 0.0150 0.944 0.0170 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RBN C2 C1 C6 120.000 1.50 +RBN C2 C1 H1 120.000 1.50 +RBN C6 C1 H1 120.000 1.50 +RBN C1 C2 C3 120.000 1.50 +RBN C1 C2 H2 120.000 1.50 +RBN C3 C2 H2 120.000 1.50 +RBN C2 C3 C4 120.000 1.50 +RBN C2 C3 H3 120.000 1.50 +RBN C4 C3 H3 120.000 1.50 +RBN C3 C4 C5 120.000 1.50 +RBN C3 C4 H4 120.000 1.50 +RBN C5 C4 H4 120.000 1.50 +RBN C4 C5 C6 120.000 1.50 +RBN C4 C5 H5 120.000 1.50 +RBN C6 C5 H5 120.000 1.50 +RBN C1 C6 C5 120.000 1.50 +RBN C1 C6 H6 120.000 1.50 +RBN C5 C6 H6 120.000 1.50 +RBN C1 RU1 C2 38.0 0.47 +RBN C1 RU1 CL1 109.89 13.32 +RBN C1 RU1 CL2 156.81 8.56 +RBN C1 RU1 C3 68.55 0.56 +RBN C1 RU1 C4 80.82 0.81 +RBN C1 RU1 C5 68.2 0.74 +RBN C1 RU1 C6 37.8 0.58 +RBN C2 RU1 CL1 144.54 16.25 +RBN C2 RU1 CL2 127.31 16.26 +RBN C2 RU1 C3 37.82 0.56 +RBN C2 RU1 C4 68.2 0.7 +RBN C2 RU1 C5 80.6 0.79 +RBN C2 RU1 C6 68.37 0.65 +RBN CL1 RU1 CL2 87.44 1.28 +RBN CL1 RU1 C3 156.98 8.32 +RBN CL1 RU1 C4 128.03 16.15 +RBN CL1 RU1 C5 98.57 10.0 +RBN CL1 RU1 C6 90.89 3.7 +RBN CL2 RU1 C3 97.96 10.01 +RBN CL2 RU1 C4 91.34 4.15 +RBN CL2 RU1 C5 110.9 13.29 +RBN CL2 RU1 C6 145.42 16.14 +RBN C3 RU1 C4 37.89 0.59 +RBN C3 RU1 C5 68.23 0.71 +RBN C3 RU1 C6 81.03 0.78 +RBN C4 RU1 C5 37.62 0.49 +RBN C4 RU1 C6 68.27 0.62 +RBN C5 RU1 C6 37.84 0.55 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +RBN const_0 C6 C1 C2 C3 0.000 0.0 1 +RBN const_1 C2 C1 C6 C5 0.000 0.0 1 +RBN const_2 C1 C2 C3 C4 0.000 0.0 1 +RBN const_3 C2 C3 C4 C5 0.000 0.0 1 +RBN const_4 C3 C4 C5 C6 0.000 0.0 1 +RBN const_5 C4 C5 C6 C1 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +RBN plan-1 C1 0.020 +RBN plan-1 C2 0.020 +RBN plan-1 C3 0.020 +RBN plan-1 C4 0.020 +RBN plan-1 C5 0.020 +RBN plan-1 C6 0.020 +RBN plan-1 H1 0.020 +RBN plan-1 H2 0.020 +RBN plan-1 H3 0.020 +RBN plan-1 H4 0.020 +RBN plan-1 H5 0.020 +RBN plan-1 H6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RBN ring-1 C1 YES +RBN ring-1 C2 YES +RBN ring-1 C3 YES +RBN ring-1 C4 YES +RBN ring-1 C5 YES +RBN ring-1 C6 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RBN acedrg 311 'dictionary generator' +RBN 'acedrg_database' 12 'data source' +RBN rdkit 2019.09.1 'Chemoinformatics tool' +RBN servalcat 0.4.93 'optimization tool' +RBN metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RBU.cif b/r/RBU.cif index 92660f435..fc98a3536 100644 --- a/r/RBU.cif +++ b/r/RBU.cif @@ -7,68 +7,69 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RBU RBU '. ' NON-POLYMER 50 30 . +RBU RBU "RUTHEMIUM BIS(2,2'-BIPYRIDINE)-2-IMIDAZOLE" NON-POLYMER 49 29 . data_comp_RBU loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RBU H23 H H 0.000 0.000 0.003 -0.002 -RBU C23 C CR15 0.000 -0.174 -0.963 0.457 -RBU C22 C CR15 0.000 0.749 -1.926 0.649 -RBU H22 H H 0.000 1.795 -1.881 0.374 -RBU N6 N NR15 0.000 0.109 -2.972 1.257 -RBU HN6 H H 0.000 0.539 -3.874 1.546 -RBU N5 N NR5 0.000 -1.345 -1.410 0.936 -RBU C21 C CR15 0.000 -1.184 -2.614 1.410 -RBU H21 H H 0.000 -1.959 -3.226 1.854 -RBU RU RU RU 0.000 -3.006 -0.429 0.917 -RBU N1 N NR6 0.000 -4.085 -0.962 2.425 -RBU C5 C CR6 0.000 -3.925 -0.342 3.587 -RBU C6 C CR6 0.000 -2.927 0.750 3.706 -RBU C7 C CR16 0.000 -3.123 1.765 4.640 -RBU H7 H H 0.000 -3.998 1.763 5.279 -RBU C8 C CR16 0.000 -2.184 2.777 4.741 -RBU H8 H H 0.000 -2.308 3.579 5.458 -RBU C9 C CR16 0.000 -1.078 2.740 3.903 -RBU H9 H H 0.000 -0.326 3.517 3.956 -RBU C10 C CR16 0.000 -0.947 1.701 2.998 -RBU H10 H H 0.000 -0.088 1.671 2.340 -RBU N2 N NRD6 0.000 -1.854 0.749 2.927 -RBU C4 C CR16 0.000 -4.693 -0.700 4.693 -RBU H4 H H 0.000 -4.567 -0.187 5.638 -RBU C3 C CR16 0.000 -5.620 -1.720 4.566 -RBU H3 H H 0.000 -6.228 -2.024 5.409 -RBU C2 C CR16 0.000 -5.752 -2.346 3.334 -RBU H2 H H 0.000 -6.468 -3.148 3.202 -RBU C1 C CR16 0.000 -4.959 -1.936 2.277 -RBU H1 H H 0.000 -5.059 -2.423 1.315 -RBU N3 N NR6 0.000 -3.957 -0.805 -0.720 -RBU C15 C CR6 0.000 -3.961 0.101 -1.690 -RBU C14 C CR16 0.000 -4.633 -0.145 -2.884 -RBU H14 H H 0.000 -4.628 0.592 -3.678 -RBU C13 C CR16 0.000 -5.308 -1.343 -3.044 -RBU H13 H H 0.000 -5.842 -1.559 -3.960 -RBU C12 C CR16 0.000 -5.284 -2.260 -2.002 -RBU H12 H H 0.000 -5.801 -3.206 -2.095 -RBU C11 C CR16 0.000 -4.592 -1.952 -0.845 -RBU H11 H H 0.000 -4.572 -2.665 -0.030 -RBU C16 C CR6 0.000 -3.232 1.380 -1.503 -RBU C17 C CR16 0.000 -3.624 2.508 -2.221 -RBU H17 H H 0.000 -4.456 2.458 -2.913 -RBU C18 C CR16 0.000 -2.935 3.694 -2.036 -RBU H18 H H 0.000 -3.216 4.588 -2.580 -RBU C19 C CR16 0.000 -1.877 3.713 -1.140 -RBU H19 H H 0.000 -1.318 4.626 -0.972 -RBU C20 C CR16 0.000 -1.542 2.556 -0.461 -RBU H20 H H 0.000 -0.713 2.566 0.236 -RBU N4 N NRD6 0.000 -2.217 1.441 -0.652 +RBU RU RU RU RU 0.00 11.349 12.293 24.505 +RBU C1 C1 C CR16 0 9.621 13.622 26.546 +RBU C2 C2 C CR16 0 8.552 14.227 27.158 +RBU C3 C3 C CR16 0 7.427 14.466 26.413 +RBU C4 C4 C CR16 0 7.401 14.099 25.084 +RBU C5 C5 C CR6 0 8.523 13.480 24.518 +RBU N1 N1 N NRD6 1 9.631 13.250 25.258 +RBU N2 N2 N NRD6 0 9.720 12.383 22.734 +RBU N3 N3 N NRD6 1 12.281 14.185 24.099 +RBU N4 N4 N NRD6 0 12.890 12.582 26.135 +RBU N5 N5 N NRD5 1 10.492 10.411 25.032 +RBU N6 N6 N NR15 0 9.533 8.820 26.166 +RBU C6 C6 C CR6 0 8.597 13.045 23.084 +RBU C7 C7 C CR16 0 7.599 13.307 22.138 +RBU C8 C8 C CR16 0 7.763 12.869 20.840 +RBU C9 C9 C CR16 0 8.903 12.192 20.495 +RBU C10 C10 C CR16 0 9.848 11.971 21.466 +RBU C11 C11 C CR16 0 11.972 14.928 23.026 +RBU C12 C12 C CR16 0 12.537 16.149 22.755 +RBU C13 C13 C CR16 0 13.471 16.641 23.628 +RBU C14 C14 C CR16 0 13.814 15.904 24.742 +RBU C15 C15 C CR6 0 13.197 14.668 24.966 +RBU C16 C16 C CR6 0 13.502 13.785 26.140 +RBU C17 C17 C CR16 0 14.340 14.157 27.196 +RBU C18 C18 C CR16 0 14.554 13.275 28.235 +RBU C19 C19 C CR16 0 13.936 12.052 28.220 +RBU C20 C20 C CR16 0 13.120 11.748 27.158 +RBU C21 C21 C CR15 0 10.047 10.045 26.221 +RBU C22 C22 C CR15 0 9.661 8.392 24.885 +RBU C23 C23 C CR15 0 10.246 9.365 24.201 +RBU H1 H1 H H 0 10.397 13.456 27.058 +RBU H2 H2 H H 0 8.591 14.471 28.068 +RBU H3 H3 H H 0 6.675 14.880 26.805 +RBU H4 H4 H H 0 6.630 14.258 24.571 +RBU HN6 HN6 H H 0 9.180 8.373 26.829 +RBU H7 H7 H H 0 6.818 13.772 22.378 +RBU H8 H8 H H 0 7.095 13.037 20.196 +RBU H9 H9 H H 0 9.036 11.884 19.613 +RBU H10 H10 H H 0 10.634 11.504 21.231 +RBU H11 H11 H H 0 11.329 14.589 22.425 +RBU H12 H12 H H 0 12.288 16.636 21.987 +RBU H13 H13 H H 0 13.878 17.477 23.470 +RBU H14 H14 H H 0 14.455 16.239 25.344 +RBU H17 H17 H H 0 14.763 14.997 27.204 +RBU H18 H18 H H 0 15.121 13.513 28.950 +RBU H19 H19 H H 0 14.067 11.433 28.920 +RBU H20 H20 H H 0 12.693 10.906 27.146 +RBU H21 H21 H H 0 10.084 10.570 26.995 +RBU H22 H22 H H 0 9.387 7.565 24.552 +RBU H23 H23 H H 0 10.456 9.340 23.289 loop_ _chem_comp_tree.comp_id @@ -77,124 +78,179 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type RBU H23 n/a C23 START -RBU C23 H23 N5 . -RBU C22 C23 N6 . -RBU H22 C22 . . -RBU N6 C22 HN6 . -RBU HN6 N6 . . -RBU N5 C23 RU . -RBU C21 N5 H21 . -RBU H21 C21 . . -RBU RU N5 N3 . -RBU N1 RU C1 . -RBU C5 N1 C4 . -RBU C6 C5 C7 . -RBU C7 C6 C8 . -RBU H7 C7 . . -RBU C8 C7 C9 . -RBU H8 C8 . . -RBU C9 C8 C10 . -RBU H9 C9 . . -RBU C10 C9 N2 . -RBU H10 C10 . . -RBU N2 C10 . . -RBU C4 C5 C3 . -RBU H4 C4 . . -RBU C3 C4 C2 . -RBU H3 C3 . . -RBU C2 C3 H2 . -RBU H2 C2 . . -RBU C1 N1 H1 . -RBU H1 C1 . . -RBU N3 RU C15 . -RBU C15 N3 C16 . +RBU C23 H23 N5 . +RBU C22 C23 N6 . +RBU H22 C22 . . +RBU N6 C22 HN6 . +RBU HN6 N6 . . +RBU N5 C23 RU . +RBU C21 N5 H21 . +RBU H21 C21 . . +RBU RU N5 N3 . +RBU N1 RU C1 . +RBU C5 N1 C4 . +RBU C6 C5 C7 . +RBU C7 C6 C8 . +RBU H7 C7 . . +RBU C8 C7 C9 . +RBU H8 C8 . . +RBU C9 C8 C10 . +RBU H9 C9 . . +RBU C10 C9 N2 . +RBU H10 C10 . . +RBU N2 C10 . . +RBU C4 C5 C3 . +RBU H4 C4 . . +RBU C3 C4 C2 . +RBU H3 C3 . . +RBU C2 C3 H2 . +RBU H2 C2 . . +RBU C1 N1 H1 . +RBU H1 C1 . . +RBU N3 RU C15 . +RBU C15 N3 C16 . RBU C14 C15 C13 . -RBU H14 C14 . . +RBU H14 C14 . . RBU C13 C14 C12 . -RBU H13 C13 . . +RBU H13 C13 . . RBU C12 C13 C11 . -RBU H12 C12 . . +RBU H12 C12 . . RBU C11 C12 H11 . -RBU H11 C11 . . +RBU H11 C11 . . RBU C16 C15 C17 . RBU C17 C16 C18 . -RBU H17 C17 . . +RBU H17 C17 . . RBU C18 C17 C19 . -RBU H18 C18 . . +RBU H18 C18 . . RBU C19 C18 C20 . -RBU H19 C19 . . -RBU C20 C19 N4 . -RBU H20 C20 . . -RBU N4 C20 . END -RBU C1 C2 . ADD -RBU N2 C6 . ADD -RBU N3 C11 . ADD -RBU N4 C16 . ADD -RBU N6 C21 . ADD +RBU H19 C19 . . +RBU C20 C19 N4 . +RBU H20 C20 . . +RBU N4 C20 . END +RBU C1 C2 . ADD +RBU N2 C6 . ADD +RBU N3 C11 . ADD +RBU N4 C16 . ADD +RBU N6 C21 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RBU C1 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RBU C2 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RBU C3 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RBU C4 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RBU C5 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RBU N1 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RBU N2 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RBU N3 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RBU N4 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RBU N5 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){2|H<1>} +RBU N6 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>} +RBU C6 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RBU C7 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RBU C8 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RBU C9 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RBU C10 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RBU C11 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RBU C12 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RBU C13 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RBU C14 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RBU C15 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RBU C16 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RBU C17 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RBU C18 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RBU C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RBU C20 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RBU C21 C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){2|H<1>} +RBU C22 C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|H<1>} +RBU C23 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|H<1>} +RBU H1 H(C[6a]C[6a]N[6a]) +RBU H2 H(C[6a]C[6a]2) +RBU H3 H(C[6a]C[6a]2) +RBU H4 H(C[6a]C[6a]2) +RBU HN6 H(N[5a]C[5a]2) +RBU H7 H(C[6a]C[6a]2) +RBU H8 H(C[6a]C[6a]2) +RBU H9 H(C[6a]C[6a]2) +RBU H10 H(C[6a]C[6a]N[6a]) +RBU H11 H(C[6a]C[6a]N[6a]) +RBU H12 H(C[6a]C[6a]2) +RBU H13 H(C[6a]C[6a]2) +RBU H14 H(C[6a]C[6a]2) +RBU H17 H(C[6a]C[6a]2) +RBU H18 H(C[6a]C[6a]2) +RBU H19 H(C[6a]C[6a]2) +RBU H20 H(C[6a]C[6a]N[6a]) +RBU H21 H(C[5a]N[5a]2) +RBU H22 H(C[5a]C[5a]N[5a]) +RBU H23 H(C[5a]C[5a]N[5a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RBU C1 C2 double 1.390 0.020 1.390 0.020 -RBU C1 N1 single 1.337 0.020 1.337 0.020 -RBU H1 C1 single 1.082 0.013 0.975 0.010 -RBU C2 C3 single 1.390 0.020 1.390 0.020 -RBU H2 C2 single 1.082 0.013 0.975 0.010 -RBU C3 C4 double 1.390 0.020 1.390 0.020 -RBU H3 C3 single 1.082 0.013 0.975 0.010 -RBU C4 C5 single 1.390 0.020 1.390 0.020 -RBU H4 C4 single 1.082 0.013 0.975 0.010 -RBU C5 N1 double 1.337 0.020 1.337 0.020 -RBU C6 C5 single 1.487 0.020 1.487 0.020 -RBU N1 RU single 1.930 0.020 1.930 0.020 -RBU N3 RU single 1.930 0.020 1.930 0.020 -RBU RU N5 single 1.930 0.020 1.930 0.020 -RBU N2 C6 double 1.350 0.020 1.350 0.020 -RBU N2 C10 single 1.337 0.020 1.337 0.020 -RBU N3 C11 single 1.337 0.020 1.337 0.020 -RBU C15 N3 double 1.337 0.020 1.337 0.020 -RBU N4 C16 double 1.350 0.020 1.350 0.020 -RBU N4 C20 single 1.337 0.020 1.337 0.020 -RBU C21 N5 double 1.337 0.020 1.337 0.020 -RBU N5 C23 single 1.337 0.020 1.337 0.020 -RBU N6 C21 single 1.350 0.020 1.350 0.020 -RBU N6 C22 single 1.350 0.020 1.350 0.020 -RBU HN6 N6 single 1.016 0.010 0.899 0.007 -RBU C7 C6 single 1.390 0.020 1.390 0.020 -RBU C8 C7 double 1.390 0.020 1.390 0.020 -RBU H7 C7 single 1.082 0.013 0.975 0.010 -RBU C9 C8 single 1.390 0.020 1.390 0.020 -RBU H8 C8 single 1.082 0.013 0.975 0.010 -RBU C10 C9 double 1.390 0.020 1.390 0.020 -RBU H9 C9 single 1.082 0.013 0.975 0.010 -RBU H10 C10 single 1.082 0.013 0.975 0.010 -RBU C11 C12 double 1.390 0.020 1.390 0.020 -RBU H11 C11 single 1.082 0.013 0.975 0.010 -RBU C12 C13 single 1.390 0.020 1.390 0.020 -RBU H12 C12 single 1.082 0.013 0.975 0.010 -RBU C13 C14 double 1.390 0.020 1.390 0.020 -RBU H13 C13 single 1.082 0.013 0.975 0.010 -RBU C14 C15 single 1.390 0.020 1.390 0.020 -RBU H14 C14 single 1.082 0.013 0.975 0.010 -RBU C16 C15 single 1.487 0.020 1.487 0.020 -RBU C17 C16 single 1.390 0.020 1.390 0.020 -RBU C18 C17 double 1.390 0.020 1.390 0.020 -RBU H17 C17 single 1.082 0.013 0.975 0.010 -RBU C19 C18 single 1.390 0.020 1.390 0.020 -RBU H18 C18 single 1.082 0.013 0.975 0.010 -RBU C20 C19 double 1.390 0.020 1.390 0.020 -RBU H19 C19 single 1.082 0.013 0.975 0.010 -RBU H20 C20 single 1.082 0.013 0.975 0.010 -RBU H21 C21 single 1.082 0.013 0.975 0.010 -RBU C22 C23 double 1.380 0.020 1.380 0.020 -RBU H22 C22 single 1.082 0.013 0.975 0.010 -RBU C23 H23 single 1.082 0.013 0.975 0.010 +RBU RU N1 SINGLE n 2.09 0.09 2.09 0.09 +RBU RU N3 SINGLE n 2.09 0.09 2.09 0.09 +RBU RU N5 SINGLE n 2.09 0.09 2.09 0.09 +RBU C1 C2 DOUBLE y 1.376 0.0147 1.376 0.0147 +RBU C1 N1 SINGLE y 1.341 0.0174 1.341 0.0174 +RBU C2 C3 SINGLE y 1.373 0.0140 1.373 0.0140 +RBU C3 C4 DOUBLE y 1.379 0.0146 1.379 0.0146 +RBU C4 C5 SINGLE y 1.384 0.0155 1.384 0.0155 +RBU C5 N1 DOUBLE y 1.344 0.0153 1.344 0.0153 +RBU C5 C6 SINGLE n 1.483 0.0121 1.483 0.0121 +RBU N2 C6 DOUBLE y 1.344 0.0153 1.344 0.0153 +RBU N2 C10 SINGLE y 1.341 0.0174 1.341 0.0174 +RBU N3 C11 DOUBLE y 1.341 0.0174 1.341 0.0174 +RBU N3 C15 SINGLE y 1.344 0.0153 1.344 0.0153 +RBU N4 C16 DOUBLE y 1.344 0.0153 1.344 0.0153 +RBU N4 C20 SINGLE y 1.341 0.0174 1.341 0.0174 +RBU N5 C21 DOUBLE y 1.321 0.0200 1.321 0.0200 +RBU N5 C23 SINGLE y 1.358 0.0200 1.358 0.0200 +RBU N6 C21 SINGLE y 1.330 0.0200 1.330 0.0200 +RBU N6 C22 SINGLE y 1.356 0.0200 1.356 0.0200 +RBU C6 C7 SINGLE y 1.384 0.0155 1.384 0.0155 +RBU C7 C8 DOUBLE y 1.379 0.0146 1.379 0.0146 +RBU C8 C9 SINGLE y 1.373 0.0140 1.373 0.0140 +RBU C9 C10 DOUBLE y 1.376 0.0147 1.376 0.0147 +RBU C11 C12 SINGLE y 1.376 0.0147 1.376 0.0147 +RBU C12 C13 DOUBLE y 1.373 0.0140 1.373 0.0140 +RBU C13 C14 SINGLE y 1.379 0.0146 1.379 0.0146 +RBU C14 C15 DOUBLE y 1.384 0.0155 1.384 0.0155 +RBU C15 C16 SINGLE n 1.483 0.0121 1.483 0.0121 +RBU C16 C17 SINGLE y 1.384 0.0155 1.384 0.0155 +RBU C17 C18 DOUBLE y 1.379 0.0146 1.379 0.0146 +RBU C18 C19 SINGLE y 1.373 0.0140 1.373 0.0140 +RBU C19 C20 DOUBLE y 1.376 0.0147 1.376 0.0147 +RBU C22 C23 DOUBLE y 1.325 0.0200 1.325 0.0200 +RBU C1 H1 SINGLE n 1.085 0.0150 0.944 0.0200 +RBU C2 H2 SINGLE n 1.085 0.0150 0.943 0.0187 +RBU C3 H3 SINGLE n 1.085 0.0150 0.943 0.0195 +RBU C4 H4 SINGLE n 1.085 0.0150 0.944 0.0200 +RBU N6 HN6 SINGLE n 1.013 0.0120 0.874 0.0200 +RBU C7 H7 SINGLE n 1.085 0.0150 0.944 0.0200 +RBU C8 H8 SINGLE n 1.085 0.0150 0.943 0.0195 +RBU C9 H9 SINGLE n 1.085 0.0150 0.943 0.0187 +RBU C10 H10 SINGLE n 1.085 0.0150 0.944 0.0200 +RBU C11 H11 SINGLE n 1.085 0.0150 0.944 0.0200 +RBU C12 H12 SINGLE n 1.085 0.0150 0.943 0.0187 +RBU C13 H13 SINGLE n 1.085 0.0150 0.943 0.0195 +RBU C14 H14 SINGLE n 1.085 0.0150 0.944 0.0200 +RBU C17 H17 SINGLE n 1.085 0.0150 0.944 0.0200 +RBU C18 H18 SINGLE n 1.085 0.0150 0.943 0.0195 +RBU C19 H19 SINGLE n 1.085 0.0150 0.943 0.0187 +RBU C20 H20 SINGLE n 1.085 0.0150 0.944 0.0200 +RBU C21 H21 SINGLE n 1.085 0.0150 0.936 0.0100 +RBU C22 H22 SINGLE n 1.085 0.0150 0.933 0.0197 +RBU C23 H23 SINGLE n 1.085 0.0150 0.937 0.0104 loop_ _chem_comp_angle.comp_id @@ -203,92 +259,92 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RBU H23 C23 C22 126.000 3.000 -RBU H23 C23 N5 126.000 3.000 -RBU C22 C23 N5 108.000 3.000 -RBU C23 C22 H22 126.000 3.000 -RBU C23 C22 N6 108.000 3.000 -RBU H22 C22 N6 126.000 3.000 -RBU C22 N6 HN6 126.000 3.000 -RBU C22 N6 C21 108.000 3.000 -RBU HN6 N6 C21 126.000 3.000 -RBU C23 N5 C21 108.000 3.000 -RBU C23 N5 RU 108.000 3.000 -RBU C21 N5 RU 108.000 3.000 -RBU N5 C21 H21 126.000 3.000 -RBU N5 C21 N6 108.000 3.000 -RBU H21 C21 N6 126.000 3.000 -RBU N5 RU N1 109.480 3.000 -RBU N5 RU N3 109.463 3.000 -RBU N1 RU N3 109.464 3.000 -RBU RU N1 C5 120.000 3.000 -RBU RU N1 C1 120.000 3.000 -RBU C5 N1 C1 120.000 3.000 -RBU N1 C5 C6 120.000 3.000 -RBU N1 C5 C4 120.000 3.000 -RBU C6 C5 C4 120.000 3.000 -RBU C5 C6 C7 120.000 3.000 -RBU C5 C6 N2 120.000 3.000 -RBU C7 C6 N2 120.000 3.000 -RBU C6 C7 H7 120.000 3.000 -RBU C6 C7 C8 120.000 3.000 -RBU H7 C7 C8 120.000 3.000 -RBU C7 C8 H8 120.000 3.000 -RBU C7 C8 C9 120.000 3.000 -RBU H8 C8 C9 120.000 3.000 -RBU C8 C9 H9 120.000 3.000 -RBU C8 C9 C10 120.000 3.000 -RBU H9 C9 C10 120.000 3.000 -RBU C9 C10 H10 120.000 3.000 -RBU C9 C10 N2 120.000 3.000 -RBU H10 C10 N2 120.000 3.000 -RBU C10 N2 C6 120.000 3.000 -RBU C5 C4 H4 120.000 3.000 -RBU C5 C4 C3 120.000 3.000 -RBU H4 C4 C3 120.000 3.000 -RBU C4 C3 H3 120.000 3.000 -RBU C4 C3 C2 120.000 3.000 -RBU H3 C3 C2 120.000 3.000 -RBU C3 C2 H2 120.000 3.000 -RBU C3 C2 C1 120.000 3.000 -RBU H2 C2 C1 120.000 3.000 -RBU N1 C1 H1 120.000 3.000 -RBU N1 C1 C2 120.000 3.000 -RBU H1 C1 C2 120.000 3.000 -RBU RU N3 C15 120.000 3.000 -RBU RU N3 C11 120.000 3.000 -RBU C15 N3 C11 120.000 3.000 -RBU N3 C15 C14 120.000 3.000 -RBU N3 C15 C16 120.000 3.000 -RBU C14 C15 C16 120.000 3.000 -RBU C15 C14 H14 120.000 3.000 -RBU C15 C14 C13 120.000 3.000 -RBU H14 C14 C13 120.000 3.000 -RBU C14 C13 H13 120.000 3.000 -RBU C14 C13 C12 120.000 3.000 -RBU H13 C13 C12 120.000 3.000 -RBU C13 C12 H12 120.000 3.000 -RBU C13 C12 C11 120.000 3.000 -RBU H12 C12 C11 120.000 3.000 -RBU C12 C11 H11 120.000 3.000 -RBU C12 C11 N3 120.000 3.000 -RBU H11 C11 N3 120.000 3.000 -RBU C15 C16 C17 120.000 3.000 -RBU C15 C16 N4 120.000 3.000 -RBU C17 C16 N4 120.000 3.000 -RBU C16 C17 H17 120.000 3.000 -RBU C16 C17 C18 120.000 3.000 -RBU H17 C17 C18 120.000 3.000 -RBU C17 C18 H18 120.000 3.000 -RBU C17 C18 C19 120.000 3.000 -RBU H18 C18 C19 120.000 3.000 -RBU C18 C19 H19 120.000 3.000 -RBU C18 C19 C20 120.000 3.000 -RBU H19 C19 C20 120.000 3.000 -RBU C19 C20 H20 120.000 3.000 -RBU C19 C20 N4 120.000 3.000 -RBU H20 C20 N4 120.000 3.000 -RBU C20 N4 C16 120.000 3.000 +RBU RU N1 C1 121.2895 5.0 +RBU RU N1 C5 121.2895 5.0 +RBU RU N3 C11 121.2895 5.0 +RBU RU N3 C15 121.2895 5.0 +RBU RU N5 C21 126.9610 5.0 +RBU RU N5 C23 126.9610 5.0 +RBU C2 C1 N1 123.665 1.50 +RBU C2 C1 H1 118.470 1.50 +RBU N1 C1 H1 117.868 1.86 +RBU C1 C2 C3 118.494 1.50 +RBU C1 C2 H2 120.683 1.50 +RBU C3 C2 H2 120.818 1.50 +RBU C2 C3 C4 119.277 1.50 +RBU C2 C3 H3 120.455 1.50 +RBU C4 C3 H3 120.268 1.50 +RBU C3 C4 C5 119.060 1.50 +RBU C3 C4 H4 120.573 1.50 +RBU C5 C4 H4 120.367 1.50 +RBU C4 C5 N1 122.085 1.50 +RBU C4 C5 C6 121.334 1.50 +RBU N1 C5 C6 116.581 1.50 +RBU C1 N1 C5 117.421 1.50 +RBU C6 N2 C10 117.421 1.50 +RBU C11 N3 C15 117.421 1.50 +RBU C16 N4 C20 117.421 1.50 +RBU C21 N5 C23 106.078 3.00 +RBU C21 N6 C22 107.101 3.00 +RBU C21 N6 HN6 126.542 3.00 +RBU C22 N6 HN6 126.357 3.00 +RBU C5 C6 N2 116.581 1.50 +RBU C5 C6 C7 121.334 1.50 +RBU N2 C6 C7 122.085 1.50 +RBU C6 C7 C8 119.060 1.50 +RBU C6 C7 H7 120.367 1.50 +RBU C8 C7 H7 120.573 1.50 +RBU C7 C8 C9 119.277 1.50 +RBU C7 C8 H8 120.268 1.50 +RBU C9 C8 H8 120.455 1.50 +RBU C8 C9 C10 118.494 1.50 +RBU C8 C9 H9 120.818 1.50 +RBU C10 C9 H9 120.683 1.50 +RBU N2 C10 C9 123.665 1.50 +RBU N2 C10 H10 117.868 1.86 +RBU C9 C10 H10 118.470 1.50 +RBU N3 C11 C12 123.665 1.50 +RBU N3 C11 H11 117.868 1.86 +RBU C12 C11 H11 118.470 1.50 +RBU C11 C12 C13 118.494 1.50 +RBU C11 C12 H12 120.683 1.50 +RBU C13 C12 H12 120.818 1.50 +RBU C12 C13 C14 119.277 1.50 +RBU C12 C13 H13 120.455 1.50 +RBU C14 C13 H13 120.268 1.50 +RBU C13 C14 C15 119.060 1.50 +RBU C13 C14 H14 120.573 1.50 +RBU C15 C14 H14 120.367 1.50 +RBU N3 C15 C14 122.085 1.50 +RBU N3 C15 C16 116.581 1.50 +RBU C14 C15 C16 121.334 1.50 +RBU N4 C16 C15 116.581 1.50 +RBU N4 C16 C17 122.085 1.50 +RBU C15 C16 C17 121.334 1.50 +RBU C16 C17 C18 119.060 1.50 +RBU C16 C17 H17 120.367 1.50 +RBU C18 C17 H17 120.573 1.50 +RBU C17 C18 C19 119.277 1.50 +RBU C17 C18 H18 120.268 1.50 +RBU C19 C18 H18 120.455 1.50 +RBU C18 C19 C20 118.494 1.50 +RBU C18 C19 H19 120.818 1.50 +RBU C20 C19 H19 120.683 1.50 +RBU N4 C20 C19 123.665 1.50 +RBU N4 C20 H20 117.868 1.86 +RBU C19 C20 H20 118.470 1.50 +RBU N5 C21 N6 110.346 3.00 +RBU N5 C21 H21 125.176 3.00 +RBU N6 C21 H21 124.478 2.88 +RBU N6 C22 C23 107.250 3.00 +RBU N6 C22 H22 126.153 1.66 +RBU C23 C22 H22 126.597 3.00 +RBU N5 C23 C22 109.226 3.00 +RBU N5 C23 H23 125.163 2.79 +RBU C22 C23 H23 125.612 1.50 +RBU N1 RU N3 90.0 5.0 +RBU N1 RU N5 90.0 5.0 +RBU N3 RU N5 180.0 5.0 loop_ _chem_comp_tor.comp_id @@ -300,109 +356,151 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RBU CONST_1 H23 C23 C22 N6 180.000 0.000 0 -RBU CONST_2 C23 C22 N6 C21 0.000 0.000 0 -RBU CONST_3 C22 N6 C21 N5 0.000 0.000 0 -RBU CONST_4 H23 C23 N5 RU 0.000 0.000 0 -RBU CONST_5 C23 N5 C21 N6 0.000 0.000 0 -RBU var_1 C23 N5 RU N3 89.995 20.000 1 -RBU var_2 N5 RU N1 C1 -92.342 20.000 1 -RBU CONST_6 RU N1 C5 C4 180.000 0.000 0 -RBU CONST_7 N1 C5 C6 C7 180.000 0.000 0 -RBU CONST_8 C5 C6 C7 C8 180.000 0.000 0 -RBU CONST_9 C6 C7 C8 C9 0.000 0.000 0 -RBU CONST_10 C7 C8 C9 C10 0.000 0.000 0 -RBU CONST_11 C8 C9 C10 N2 0.000 0.000 0 -RBU CONST_12 C9 C10 N2 C6 0.000 0.000 0 -RBU CONST_13 C10 N2 C6 C5 180.000 0.000 0 -RBU CONST_14 N1 C5 C4 C3 0.000 0.000 0 -RBU CONST_15 C5 C4 C3 C2 0.000 0.000 0 -RBU CONST_16 C4 C3 C2 C1 0.000 0.000 0 -RBU CONST_17 RU N1 C1 C2 180.000 0.000 0 -RBU CONST_18 N1 C1 C2 C3 0.000 0.000 0 -RBU var_3 N5 RU N3 C15 -103.623 20.000 1 -RBU CONST_19 RU N3 C11 C12 180.000 0.000 0 -RBU CONST_20 RU N3 C15 C16 0.000 0.000 0 -RBU CONST_21 N3 C15 C14 C13 0.000 0.000 0 -RBU CONST_22 C15 C14 C13 C12 0.000 0.000 0 -RBU CONST_23 C14 C13 C12 C11 0.000 0.000 0 -RBU CONST_24 C13 C12 C11 N3 0.000 0.000 0 -RBU CONST_25 N3 C15 C16 C17 180.000 0.000 0 -RBU CONST_26 C15 C16 C17 C18 180.000 0.000 0 -RBU CONST_27 C16 C17 C18 C19 0.000 0.000 0 -RBU CONST_28 C17 C18 C19 C20 0.000 0.000 0 -RBU CONST_29 C18 C19 C20 N4 0.000 0.000 0 -RBU CONST_30 C19 C20 N4 C16 0.000 0.000 0 -RBU CONST_31 C20 N4 C16 C15 180.000 0.000 0 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -RBU chir_01 RU N5 N1 N3 both +RBU const_0 N1 C1 C2 C3 0.000 0.0 1 +RBU const_1 C2 C1 N1 C5 0.000 0.0 1 +RBU const_2 N5 C21 N6 C22 0.000 0.0 1 +RBU const_3 C23 C22 N6 C21 0.000 0.0 1 +RBU const_4 C5 C6 C7 C8 180.000 0.0 1 +RBU const_5 C6 C7 C8 C9 0.000 0.0 1 +RBU const_6 C7 C8 C9 C10 0.000 0.0 1 +RBU const_7 N2 C10 C9 C8 0.000 0.0 1 +RBU const_8 N3 C11 C12 C13 0.000 0.0 1 +RBU const_9 C11 C12 C13 C14 0.000 0.0 1 +RBU const_10 C12 C13 C14 C15 0.000 0.0 1 +RBU const_11 C13 C14 C15 N3 0.000 0.0 1 +RBU const_12 C1 C2 C3 C4 0.000 0.0 1 +RBU sp2_sp2_1 N3 C15 C16 N4 180.000 5.0 2 +RBU const_13 N4 C16 C17 C18 0.000 0.0 1 +RBU const_14 C16 C17 C18 C19 0.000 0.0 1 +RBU const_15 C17 C18 C19 C20 0.000 0.0 1 +RBU const_16 C18 C19 C20 N4 0.000 0.0 1 +RBU const_17 N6 C22 C23 N5 0.000 0.0 1 +RBU const_18 C2 C3 C4 C5 0.000 0.0 1 +RBU const_19 C3 C4 C5 N1 0.000 0.0 1 +RBU sp2_sp2_2 C4 C5 C6 N2 0.000 5.0 2 +RBU const_20 C4 C5 N1 C1 0.000 0.0 1 +RBU const_21 C5 C6 N2 C10 180.000 0.0 1 +RBU const_22 C9 C10 N2 C6 0.000 0.0 1 +RBU const_23 C12 C11 N3 C15 0.000 0.0 1 +RBU const_24 C14 C15 N3 C11 0.000 0.0 1 +RBU const_25 C15 C16 N4 C20 180.000 0.0 1 +RBU const_26 C19 C20 N4 C16 0.000 0.0 1 +RBU const_27 N6 C21 N5 C23 0.000 0.0 1 +RBU const_28 C22 C23 N5 C21 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RBU plan-1 C1 0.020 -RBU plan-1 C2 0.020 -RBU plan-1 N1 0.020 -RBU plan-1 H1 0.020 -RBU plan-1 C3 0.020 -RBU plan-1 C4 0.020 -RBU plan-1 C5 0.020 -RBU plan-1 H2 0.020 -RBU plan-1 H3 0.020 -RBU plan-1 H4 0.020 -RBU plan-1 C6 0.020 -RBU plan-1 RU 0.020 -RBU plan-2 N2 0.020 -RBU plan-2 C6 0.020 -RBU plan-2 C10 0.020 -RBU plan-2 C7 0.020 -RBU plan-2 C8 0.020 -RBU plan-2 C9 0.020 -RBU plan-2 C5 0.020 -RBU plan-2 H7 0.020 -RBU plan-2 H8 0.020 -RBU plan-2 H9 0.020 -RBU plan-2 H10 0.020 -RBU plan-3 N3 0.020 -RBU plan-3 RU 0.020 -RBU plan-3 C11 0.020 -RBU plan-3 C15 0.020 -RBU plan-3 C12 0.020 -RBU plan-3 C13 0.020 -RBU plan-3 C14 0.020 -RBU plan-3 H11 0.020 -RBU plan-3 H12 0.020 -RBU plan-3 H13 0.020 -RBU plan-3 H14 0.020 -RBU plan-3 C16 0.020 -RBU plan-4 N4 0.020 -RBU plan-4 C16 0.020 -RBU plan-4 C20 0.020 -RBU plan-4 C17 0.020 -RBU plan-4 C18 0.020 -RBU plan-4 C19 0.020 +RBU plan-6 RU 0.060 +RBU plan-6 N1 0.060 +RBU plan-6 C1 0.060 +RBU plan-6 C5 0.060 +RBU plan-7 RU 0.060 +RBU plan-7 N3 0.060 +RBU plan-7 C11 0.060 +RBU plan-7 C15 0.060 +RBU plan-8 RU 0.060 +RBU plan-8 N5 0.060 +RBU plan-8 C21 0.060 +RBU plan-8 C23 0.060 +RBU plan-1 C1 0.020 +RBU plan-1 C2 0.020 +RBU plan-1 C3 0.020 +RBU plan-1 C4 0.020 +RBU plan-1 C5 0.020 +RBU plan-1 C6 0.020 +RBU plan-1 H1 0.020 +RBU plan-1 H2 0.020 +RBU plan-1 H3 0.020 +RBU plan-1 H4 0.020 +RBU plan-1 N1 0.020 +RBU plan-2 C21 0.020 +RBU plan-2 C22 0.020 +RBU plan-2 C23 0.020 +RBU plan-2 H21 0.020 +RBU plan-2 H22 0.020 +RBU plan-2 H23 0.020 +RBU plan-2 HN6 0.020 +RBU plan-2 N5 0.020 +RBU plan-2 N6 0.020 +RBU plan-3 C10 0.020 +RBU plan-3 C5 0.020 +RBU plan-3 C6 0.020 +RBU plan-3 C7 0.020 +RBU plan-3 C8 0.020 +RBU plan-3 C9 0.020 +RBU plan-3 H10 0.020 +RBU plan-3 H7 0.020 +RBU plan-3 H8 0.020 +RBU plan-3 H9 0.020 +RBU plan-3 N2 0.020 +RBU plan-4 C11 0.020 +RBU plan-4 C12 0.020 +RBU plan-4 C13 0.020 +RBU plan-4 C14 0.020 RBU plan-4 C15 0.020 -RBU plan-4 H17 0.020 -RBU plan-4 H18 0.020 -RBU plan-4 H19 0.020 -RBU plan-4 H20 0.020 -RBU plan-5 N5 0.020 -RBU plan-5 RU 0.020 -RBU plan-5 C21 0.020 -RBU plan-5 C23 0.020 -RBU plan-5 N6 0.020 -RBU plan-5 C22 0.020 -RBU plan-5 HN6 0.020 -RBU plan-5 H21 0.020 -RBU plan-5 H22 0.020 -RBU plan-5 H23 0.020 +RBU plan-4 C16 0.020 +RBU plan-4 H11 0.020 +RBU plan-4 H12 0.020 +RBU plan-4 H13 0.020 +RBU plan-4 H14 0.020 +RBU plan-4 N3 0.020 +RBU plan-5 C15 0.020 +RBU plan-5 C16 0.020 +RBU plan-5 C17 0.020 +RBU plan-5 C18 0.020 +RBU plan-5 C19 0.020 +RBU plan-5 C20 0.020 +RBU plan-5 H17 0.020 +RBU plan-5 H18 0.020 +RBU plan-5 H19 0.020 +RBU plan-5 H20 0.020 +RBU plan-5 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RBU ring-1 C1 YES +RBU ring-1 C2 YES +RBU ring-1 C3 YES +RBU ring-1 C4 YES +RBU ring-1 C5 YES +RBU ring-1 N1 YES +RBU ring-2 N5 YES +RBU ring-2 N6 YES +RBU ring-2 C21 YES +RBU ring-2 C22 YES +RBU ring-2 C23 YES +RBU ring-3 N2 YES +RBU ring-3 C6 YES +RBU ring-3 C7 YES +RBU ring-3 C8 YES +RBU ring-3 C9 YES +RBU ring-3 C10 YES +RBU ring-4 N3 YES +RBU ring-4 C11 YES +RBU ring-4 C12 YES +RBU ring-4 C13 YES +RBU ring-4 C14 YES +RBU ring-4 C15 YES +RBU ring-5 N4 YES +RBU ring-5 C16 YES +RBU ring-5 C17 YES +RBU ring-5 C18 YES +RBU ring-5 C19 YES +RBU ring-5 C20 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RBU acedrg 311 'dictionary generator' +RBU 'acedrg_database' 12 'data source' +RBU rdkit 2019.09.1 'Chemoinformatics tool' +RBU servalcat 0.4.93 'optimization tool' +RBU metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RCS.cif b/r/RCS.cif new file mode 100644 index 000000000..4bc4f709e --- /dev/null +++ b/r/RCS.cif @@ -0,0 +1,354 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RCS RCS "triscarbonyl-cyclopentadienyl-carboxy-4-aminomethylbenzene-sulfonamide rhenium(I)" NON-POLYMER 38 25 . + +data_comp_RCS +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RCS RE1 RE1 RE RE 7.00 35.159 -5.491 5.927 +RCS S1 S1 S S3 0 31.444 -0.259 14.194 +RCS C1 C1 C CR15 0 33.671 -5.410 7.676 +RCS O1 O1 O O 0 33.760 -5.270 3.137 +RCS C2 C2 C CR5 -1 34.976 -5.470 8.220 +RCS O2 O2 O O 0 37.806 -6.359 4.501 +RCS C3 C3 C CR15 0 35.544 -6.705 7.839 +RCS O3 O3 O O 0 36.051 -2.502 5.680 +RCS C4 C4 C CR15 0 33.433 -6.609 6.962 +RCS C5 C5 C CR15 0 34.596 -7.413 7.060 +RCS C6 C6 C C -2 34.305 -5.356 4.225 +RCS C7 C7 C C -2 36.774 -6.021 5.056 +RCS C8 C8 C C -2 35.703 -3.666 5.781 +RCS C9 C9 C C 0 35.696 -4.470 9.050 +RCS N1 N1 N NH1 0 35.041 -3.343 9.370 +RCS C10 C10 C CH2 0 35.583 -2.324 10.268 +RCS O4 O4 O O 0 36.847 -4.735 9.412 +RCS C11 C11 C CR6 0 34.552 -1.796 11.238 +RCS N2 N2 N N32 0 32.193 0.064 15.572 +RCS O5 O5 O O 0 30.538 -1.329 14.453 +RCS C12 C12 C CR16 0 34.132 -0.473 11.195 +RCS O6 O6 O O 0 30.921 0.974 13.704 +RCS C13 C13 C CR16 0 33.190 0.006 12.086 +RCS C14 C14 C CR6 0 32.650 -0.849 13.038 +RCS C15 C15 C CR16 0 33.063 -2.172 13.098 +RCS C16 C16 C CR16 0 34.006 -2.634 12.200 +RCS H13 H13 H H 0 33.062 -4.698 7.774 +RCS H10 H10 H H 0 36.409 -7.004 8.066 +RCS H12 H12 H H 0 32.644 -6.831 6.499 +RCS H11 H11 H H 0 34.717 -8.265 6.678 +RCS H1 H1 H H 0 34.256 -3.195 9.023 +RCS H2 H2 H H 0 35.935 -1.583 9.729 +RCS H3 H3 H H 0 36.330 -2.700 10.781 +RCS H4 H4 H H 0 31.659 0.299 16.204 +RCS H5 H5 H H 0 32.900 0.543 15.473 +RCS H6 H6 H H 0 34.493 0.111 10.548 +RCS H7 H7 H H 0 32.916 0.900 12.044 +RCS H8 H8 H H 0 32.702 -2.750 13.741 +RCS H9 H9 H H 0 34.281 -3.536 12.242 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RCS S1 S(C[6a]C[6a]2)(NHH)(O)2 +RCS C1 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +RCS O1 O(C) +RCS C2 C[5a](C[5a]C[5a]H)2(CNO){2|H<1>} +RCS O2 O(C) +RCS C3 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +RCS O3 O(C) +RCS C4 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +RCS C5 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +RCS C6 C(O) +RCS C7 C(O) +RCS C8 C(O) +RCS C9 C(C[5a]C[5a]2)(NCH)(O) +RCS N1 N(CC[6a]HH)(CC[5a]O)(H) +RCS C10 C(C[6a]C[6a]2)(NCH)(H)2 +RCS O4 O(CC[5a]N) +RCS C11 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +RCS N2 N(SC[6a]OO)(H)2 +RCS O5 O(SC[6a]NO) +RCS C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +RCS O6 O(SC[6a]NO) +RCS C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +RCS C14 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +RCS C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +RCS C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +RCS H13 H(C[5a]C[5a]2) +RCS H10 H(C[5a]C[5a]2) +RCS H12 H(C[5a]C[5a]2) +RCS H11 H(C[5a]C[5a]2) +RCS H1 H(NCC) +RCS H2 H(CC[6a]HN) +RCS H3 H(CC[6a]HN) +RCS H4 H(NHS) +RCS H5 H(NHS) +RCS H6 H(C[6a]C[6a]2) +RCS H7 H(C[6a]C[6a]2) +RCS H8 H(C[6a]C[6a]2) +RCS H9 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RCS RE1 C1 SINGLE n 2.31 0.02 2.31 0.02 +RCS RE1 C6 SINGLE n 1.91 0.02 1.91 0.02 +RCS RE1 C7 SINGLE n 1.91 0.02 1.91 0.02 +RCS C2 RE1 SINGLE n 2.31 0.02 2.31 0.02 +RCS C3 RE1 SINGLE n 2.31 0.02 2.31 0.02 +RCS C4 RE1 SINGLE n 2.31 0.02 2.31 0.02 +RCS C5 RE1 SINGLE n 2.31 0.02 2.31 0.02 +RCS C8 RE1 SINGLE n 1.91 0.02 1.91 0.02 +RCS S1 N2 SINGLE n 1.602 0.0108 1.602 0.0108 +RCS S1 O5 DOUBLE n 1.426 0.0100 1.426 0.0100 +RCS S1 O6 DOUBLE n 1.426 0.0100 1.426 0.0100 +RCS S1 C14 SINGLE n 1.767 0.0100 1.767 0.0100 +RCS C1 C2 SINGLE y 1.391 0.0160 1.391 0.0160 +RCS C1 C4 DOUBLE y 1.404 0.0200 1.404 0.0200 +RCS O1 C6 DOUBLE n 1.220 0.0200 1.220 0.0200 +RCS C2 C3 SINGLE y 1.391 0.0160 1.391 0.0160 +RCS C2 C9 SINGLE n 1.474 0.0126 1.474 0.0126 +RCS O2 C7 DOUBLE n 1.220 0.0200 1.220 0.0200 +RCS C3 C5 DOUBLE y 1.404 0.0200 1.404 0.0200 +RCS O3 C8 DOUBLE n 1.220 0.0200 1.220 0.0200 +RCS C4 C5 SINGLE y 1.411 0.0182 1.411 0.0182 +RCS C9 N1 SINGLE n 1.333 0.0100 1.333 0.0100 +RCS C9 O4 DOUBLE n 1.232 0.0107 1.232 0.0107 +RCS N1 C10 SINGLE n 1.457 0.0100 1.457 0.0100 +RCS C10 C11 SINGLE n 1.509 0.0100 1.509 0.0100 +RCS C11 C12 DOUBLE y 1.387 0.0107 1.387 0.0107 +RCS C11 C16 SINGLE y 1.387 0.0107 1.387 0.0107 +RCS C12 C13 SINGLE y 1.382 0.0100 1.382 0.0100 +RCS C13 C14 DOUBLE y 1.387 0.0100 1.387 0.0100 +RCS C14 C15 SINGLE y 1.387 0.0100 1.387 0.0100 +RCS C15 C16 DOUBLE y 1.382 0.0100 1.382 0.0100 +RCS C1 H13 SINGLE n 1.085 0.0150 0.943 0.0157 +RCS C3 H10 SINGLE n 1.085 0.0150 0.943 0.0157 +RCS C4 H12 SINGLE n 1.085 0.0150 0.941 0.0156 +RCS C5 H11 SINGLE n 1.085 0.0150 0.941 0.0156 +RCS N1 H1 SINGLE n 1.013 0.0120 0.874 0.0194 +RCS C10 H2 SINGLE n 1.092 0.0100 0.981 0.0141 +RCS C10 H3 SINGLE n 1.092 0.0100 0.981 0.0141 +RCS N2 H4 SINGLE n 1.018 0.0520 0.860 0.0200 +RCS N2 H5 SINGLE n 1.018 0.0520 0.860 0.0200 +RCS C12 H6 SINGLE n 1.085 0.0150 0.944 0.0143 +RCS C13 H7 SINGLE n 1.085 0.0150 0.937 0.0168 +RCS C15 H8 SINGLE n 1.085 0.0150 0.937 0.0168 +RCS C16 H9 SINGLE n 1.085 0.0150 0.944 0.0143 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RCS RE1 C6 O1 180.00 5.0 +RCS RE1 C7 O2 180.00 5.0 +RCS RE1 C8 O3 180.00 5.0 +RCS N2 S1 O5 107.150 1.50 +RCS N2 S1 O6 107.150 1.50 +RCS N2 S1 C14 108.409 1.50 +RCS O5 S1 O6 119.006 1.50 +RCS O5 S1 C14 107.403 1.50 +RCS O6 S1 C14 107.403 1.50 +RCS C2 C1 C4 108.153 1.50 +RCS C2 C1 H13 125.505 3.00 +RCS C4 C1 H13 126.343 2.30 +RCS C1 C2 C3 107.682 2.33 +RCS C1 C2 C9 126.159 3.00 +RCS C3 C2 C9 126.159 3.00 +RCS C2 C3 C5 108.153 1.50 +RCS C2 C3 H10 125.505 3.00 +RCS C5 C3 H10 126.343 2.30 +RCS C1 C4 C5 108.006 1.50 +RCS C1 C4 H12 125.997 2.30 +RCS C5 C4 H12 125.997 2.30 +RCS C3 C5 C4 108.006 1.50 +RCS C3 C5 H11 125.997 2.30 +RCS C4 C5 H11 125.997 2.30 +RCS C2 C9 N1 115.430 1.50 +RCS C2 C9 O4 121.060 3.00 +RCS N1 C9 O4 123.510 1.64 +RCS C9 N1 C10 121.729 1.50 +RCS C9 N1 H1 119.175 1.50 +RCS C10 N1 H1 119.097 1.50 +RCS N1 C10 C11 113.617 3.00 +RCS N1 C10 H2 108.962 1.50 +RCS N1 C10 H3 108.962 1.50 +RCS C11 C10 H2 109.042 1.50 +RCS C11 C10 H3 109.042 1.50 +RCS H2 C10 H3 107.905 1.50 +RCS C10 C11 C12 120.696 1.67 +RCS C10 C11 C16 120.696 1.67 +RCS C12 C11 C16 118.608 1.50 +RCS S1 N2 H4 113.417 3.00 +RCS S1 N2 H5 113.417 3.00 +RCS H4 N2 H5 116.246 3.00 +RCS C11 C12 C13 120.922 1.50 +RCS C11 C12 H6 119.675 1.50 +RCS C13 C12 H6 119.403 1.50 +RCS C12 C13 C14 119.490 1.50 +RCS C12 C13 H7 120.313 1.50 +RCS C14 C13 H7 120.196 1.50 +RCS S1 C14 C13 119.716 1.50 +RCS S1 C14 C15 119.712 1.50 +RCS C13 C14 C15 120.568 1.50 +RCS C14 C15 C16 119.490 1.50 +RCS C14 C15 H8 120.196 1.50 +RCS C16 C15 H8 120.313 1.50 +RCS C11 C16 C15 120.922 1.50 +RCS C11 C16 H9 119.675 1.50 +RCS C15 C16 H9 119.403 1.50 +RCS C1 RE1 C6 112.46 11.21 +RCS C1 RE1 C7 151.1 6.19 +RCS C1 RE1 C2 36.02 0.49 +RCS C1 RE1 C3 59.95 0.49 +RCS C1 RE1 C4 35.92 0.5 +RCS C1 RE1 C5 59.96 0.46 +RCS C1 RE1 C8 103.98 8.47 +RCS C6 RE1 C7 89.57 1.38 +RCS C6 RE1 C2 144.99 10.93 +RCS C6 RE1 C3 144.99 10.93 +RCS C6 RE1 C4 96.5 2.68 +RCS C6 RE1 C5 112.46 11.21 +RCS C6 RE1 C8 89.57 1.38 +RCS C7 RE1 C2 123.24 12.88 +RCS C7 RE1 C3 98.46 5.03 +RCS C7 RE1 C4 134.81 13.09 +RCS C7 RE1 C5 103.98 8.47 +RCS C7 RE1 C8 89.48 1.38 +RCS C2 RE1 C3 35.91 0.5 +RCS C2 RE1 C4 59.88 0.51 +RCS C2 RE1 C5 59.95 0.49 +RCS C2 RE1 C8 98.46 5.03 +RCS C3 RE1 C4 59.88 0.51 +RCS C3 RE1 C5 36.02 0.49 +RCS C3 RE1 C8 123.24 12.88 +RCS C4 RE1 C5 35.92 0.5 +RCS C4 RE1 C8 134.81 13.09 +RCS C5 RE1 C8 151.1 6.19 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +RCS sp3_sp3_1 H4 N2 S1 O5 -60.000 10.0 3 +RCS sp2_sp3_1 C13 C14 S1 N2 30.000 20.0 6 +RCS sp2_sp2_1 O4 C9 N1 C10 0.000 5.0 2 +RCS sp2_sp3_2 C9 N1 C10 C11 120.000 20.0 6 +RCS sp2_sp3_3 C12 C11 C10 N1 -90.000 20.0 6 +RCS const_0 C10 C11 C12 C13 180.000 0.0 1 +RCS const_1 C10 C11 C16 C15 180.000 0.0 1 +RCS const_2 C11 C12 C13 C14 0.000 0.0 1 +RCS const_3 C4 C1 C2 C9 180.000 0.0 1 +RCS const_4 C2 C1 C4 C5 0.000 0.0 1 +RCS const_5 C12 C13 C14 S1 180.000 0.0 1 +RCS const_6 S1 C14 C15 C16 180.000 0.0 1 +RCS const_7 C14 C15 C16 C11 0.000 0.0 1 +RCS sp2_sp2_2 C1 C2 C9 N1 180.000 5.0 2 +RCS const_8 C9 C2 C3 C5 180.000 0.0 1 +RCS const_9 C2 C3 C5 C4 0.000 0.0 1 +RCS const_10 C1 C4 C5 C3 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +RCS chir_1 S1 O5 O6 N2 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +RCS plan-1 C10 0.020 +RCS plan-1 C11 0.020 +RCS plan-1 C12 0.020 +RCS plan-1 C13 0.020 +RCS plan-1 C14 0.020 +RCS plan-1 C15 0.020 +RCS plan-1 C16 0.020 +RCS plan-1 H6 0.020 +RCS plan-1 H7 0.020 +RCS plan-1 H8 0.020 +RCS plan-1 H9 0.020 +RCS plan-1 S1 0.020 +RCS plan-2 C1 0.020 +RCS plan-2 C2 0.020 +RCS plan-2 C3 0.020 +RCS plan-2 C4 0.020 +RCS plan-2 C5 0.020 +RCS plan-2 C9 0.020 +RCS plan-2 H10 0.020 +RCS plan-2 H11 0.020 +RCS plan-2 H12 0.020 +RCS plan-2 H13 0.020 +RCS plan-3 C2 0.020 +RCS plan-3 C9 0.020 +RCS plan-3 N1 0.020 +RCS plan-3 O4 0.020 +RCS plan-4 C10 0.020 +RCS plan-4 C9 0.020 +RCS plan-4 H1 0.020 +RCS plan-4 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RCS ring-1 C11 YES +RCS ring-1 C12 YES +RCS ring-1 C13 YES +RCS ring-1 C14 YES +RCS ring-1 C15 YES +RCS ring-1 C16 YES +RCS ring-2 C1 YES +RCS ring-2 C2 YES +RCS ring-2 C3 YES +RCS ring-2 C4 YES +RCS ring-2 C5 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RCS acedrg 311 'dictionary generator' +RCS 'acedrg_database' 12 'data source' +RCS rdkit 2019.09.1 'Chemoinformatics tool' +RCS servalcat 0.4.93 'optimization tool' +RCS metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RCZ.cif b/r/RCZ.cif new file mode 100644 index 000000000..a4984c3c7 --- /dev/null +++ b/r/RCZ.cif @@ -0,0 +1,732 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RCZ RCZ "Ru(TAP)2(Cl-dppz) complex" NON-POLYMER 72 51 . + +data_comp_RCZ +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RCZ RU RU RU RU 0.00 -6.229 -21.664 -11.958 +RCZ N1 N1 N NRD6 1 -4.749 -20.999 -13.173 +RCZ C6 C6 C CR66 0 -5.548 -16.979 -14.243 +RCZ C5 C5 C CR66 0 -6.444 -17.716 -13.351 +RCZ C4 C4 C CR16 0 -7.598 -17.133 -12.813 +RCZ N4 N4 N NRD6 0 -3.543 -16.987 -15.578 +RCZ N3 N3 N NRD6 0 -5.849 -15.719 -14.545 +RCZ C2 C2 C CR16 0 -8.034 -19.196 -11.699 +RCZ CL CL CL CL 0 -2.222 -12.799 -18.133 +RCZ C18 C18 C CR6 0 -3.280 -13.689 -17.071 +RCZ C14 C14 C CR16 0 -2.980 -14.977 -16.757 +RCZ C13 C13 C CR66 0 -3.839 -15.704 -15.893 +RCZ C15 C15 C CR66 0 -5.003 -15.064 -15.372 +RCZ C16 C16 C CR16 0 -5.268 -13.715 -15.734 +RCZ C17 C17 C CR16 0 -4.419 -13.042 -16.569 +RCZ C7 C7 C CR66 0 -4.384 -17.620 -14.764 +RCZ C8 C8 C CR66 0 -4.096 -19.007 -14.403 +RCZ C9 C9 C CR16 0 -2.967 -19.681 -14.887 +RCZ C11 C11 C CR16 0 -2.750 -20.980 -14.513 +RCZ C12 C12 C CR16 0 -3.669 -21.597 -13.653 +RCZ C10 C10 C CR66 0 -4.967 -19.715 -13.539 +RCZ N2 N2 N NRD6 1 -6.952 -19.786 -12.185 +RCZ C3 C3 C CR16 0 -8.398 -17.873 -11.984 +RCZ C1 C1 C CR66 0 -6.159 -19.059 -13.005 +RCZ N5 N5 N NRD6 1 -7.284 -22.347 -13.582 +RCZ C20 C20 C CR16 0 -8.152 -21.805 -14.425 +RCZ C21 C21 C CR16 0 -8.764 -22.557 -15.435 +RCZ N6 N6 N NRD6 0 -8.517 -23.835 -15.608 +RCZ C19 C19 C CR66 0 -7.004 -23.665 -13.730 +RCZ C22 C22 C CR66 0 -7.624 -24.430 -14.755 +RCZ C23 C23 C CR16 0 -7.307 -25.818 -14.884 +RCZ C24 C24 C CR16 0 -6.432 -26.414 -14.052 +RCZ C25 C25 C CR66 0 -5.786 -25.682 -13.008 +RCZ N7 N7 N NRD6 0 -4.897 -26.301 -12.168 +RCZ C27 C27 C CR16 0 -4.338 -25.571 -11.230 +RCZ C28 C28 C CR16 0 -4.622 -24.209 -11.071 +RCZ C26 C26 C CR66 0 -6.072 -24.300 -12.845 +RCZ N8 N8 N NRD6 1 -5.476 -23.579 -11.864 +RCZ N9 N9 N NRD6 1 -5.211 -21.089 -10.268 +RCZ C30 C30 C CR16 0 -4.023 -20.550 -10.031 +RCZ C31 C31 C CR16 0 -3.591 -20.264 -8.731 +RCZ N10 N10 N NRD6 0 -4.330 -20.510 -7.674 +RCZ C32 C32 C CR66 0 -5.565 -21.068 -7.879 +RCZ C29 C29 C CR66 0 -6.002 -21.357 -9.200 +RCZ C33 C33 C CR16 0 -6.424 -21.363 -6.776 +RCZ C34 C34 C CR16 0 -7.640 -21.911 -6.965 +RCZ C35 C35 C CR66 0 -8.118 -22.218 -8.276 +RCZ C36 C36 C CR66 0 -7.296 -21.940 -9.401 +RCZ N12 N12 N NRD6 1 -7.722 -22.220 -10.657 +RCZ N11 N11 N NRD6 0 -9.358 -22.775 -8.455 +RCZ C37 C37 C CR16 0 -9.737 -23.033 -9.686 +RCZ C38 C38 C CR16 0 -8.925 -22.759 -10.793 +RCZ H4 H4 H H 0 -7.828 -16.242 -13.015 +RCZ H2 H2 H H 0 -8.591 -19.695 -11.128 +RCZ H14 H14 H H 0 -2.211 -15.389 -17.105 +RCZ H16 H16 H H 0 -6.030 -13.284 -15.397 +RCZ H17 H17 H H 0 -4.597 -12.152 -16.805 +RCZ H9 H9 H H 0 -2.360 -19.251 -15.464 +RCZ H11 H11 H H 0 -1.999 -21.453 -14.826 +RCZ H12 H12 H H 0 -3.511 -22.490 -13.403 +RCZ H3 H3 H H 0 -9.178 -17.502 -11.611 +RCZ H20 H20 H H 0 -8.364 -20.882 -14.341 +RCZ H21 H21 H H 0 -9.381 -22.128 -16.018 +RCZ H23 H23 H H 0 -7.719 -26.325 -15.564 +RCZ H24 H24 H H 0 -6.241 -27.331 -14.160 +RCZ H27 H27 H H 0 -3.719 -25.983 -10.638 +RCZ H28 H28 H H 0 -4.191 -23.724 -10.376 +RCZ H30 H30 H H 0 -3.450 -20.353 -10.764 +RCZ H31 H31 H H 0 -2.731 -19.877 -8.607 +RCZ H33 H33 H H 0 -6.134 -21.171 -5.900 +RCZ H34 H34 H H 0 -8.186 -22.095 -6.219 +RCZ H37 H37 H H 0 -10.594 -23.420 -9.829 +RCZ H38 H38 H H 0 -9.245 -22.964 -11.665 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RCZ N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RCZ C6 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +RCZ C5 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +RCZ C4 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +RCZ N4 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +RCZ N3 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +RCZ C2 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RCZ CL Cl(C[6a]C[6a]2) +RCZ C18 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(Cl){1|C<3>,1|H<1>,1|N<2>} +RCZ C14 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]Cl)(H){1|H<1>,1|N<2>,2|C<3>} +RCZ C13 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|Cl<1>,1|H<1>,3|C<3>} +RCZ C15 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +RCZ C16 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|Cl<1>,1|N<2>,2|C<3>} +RCZ C17 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]Cl)(H){1|C<3>,1|H<1>,1|N<2>} +RCZ C7 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +RCZ C8 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +RCZ C9 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +RCZ C11 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RCZ C12 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RCZ C10 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +RCZ N2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RCZ C3 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RCZ C1 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +RCZ N5 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +RCZ C20 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RCZ C21 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RCZ N6 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RCZ C19 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +RCZ C22 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +RCZ C23 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +RCZ C24 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +RCZ C25 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +RCZ N7 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RCZ C27 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RCZ C28 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RCZ C26 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +RCZ N8 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +RCZ N9 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +RCZ C30 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RCZ C31 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RCZ N10 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RCZ C32 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +RCZ C29 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +RCZ C33 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +RCZ C34 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +RCZ C35 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +RCZ C36 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +RCZ N12 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +RCZ N11 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RCZ C37 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RCZ C38 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RCZ H4 H(C[6a]C[6a,6a]C[6a]) +RCZ H2 H(C[6a]C[6a]N[6a]) +RCZ H14 H(C[6a]C[6a,6a]C[6a]) +RCZ H16 H(C[6a]C[6a,6a]C[6a]) +RCZ H17 H(C[6a]C[6a]2) +RCZ H9 H(C[6a]C[6a,6a]C[6a]) +RCZ H11 H(C[6a]C[6a]2) +RCZ H12 H(C[6a]C[6a]N[6a]) +RCZ H3 H(C[6a]C[6a]2) +RCZ H20 H(C[6a]C[6a]N[6a]) +RCZ H21 H(C[6a]C[6a]N[6a]) +RCZ H23 H(C[6a]C[6a,6a]C[6a]) +RCZ H24 H(C[6a]C[6a,6a]C[6a]) +RCZ H27 H(C[6a]C[6a]N[6a]) +RCZ H28 H(C[6a]C[6a]N[6a]) +RCZ H30 H(C[6a]C[6a]N[6a]) +RCZ H31 H(C[6a]C[6a]N[6a]) +RCZ H33 H(C[6a]C[6a,6a]C[6a]) +RCZ H34 H(C[6a]C[6a,6a]C[6a]) +RCZ H37 H(C[6a]C[6a]N[6a]) +RCZ H38 H(C[6a]C[6a]N[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RCZ N5 RU SINGLE n 2.07 0.06 2.07 0.06 +RCZ N1 RU SINGLE n 2.07 0.06 2.07 0.06 +RCZ N2 RU SINGLE n 2.07 0.06 2.07 0.06 +RCZ RU N8 SINGLE n 2.07 0.06 2.07 0.06 +RCZ RU N12 SINGLE n 2.07 0.06 2.07 0.06 +RCZ RU N9 SINGLE n 2.07 0.06 2.07 0.06 +RCZ CL C18 SINGLE n 1.743 0.0100 1.743 0.0100 +RCZ C18 C17 DOUBLE y 1.401 0.0100 1.401 0.0100 +RCZ C18 C14 SINGLE y 1.360 0.0100 1.360 0.0100 +RCZ C16 C17 SINGLE y 1.367 0.0100 1.367 0.0100 +RCZ C14 C13 DOUBLE y 1.419 0.0100 1.419 0.0100 +RCZ N4 C13 SINGLE y 1.355 0.0100 1.355 0.0100 +RCZ C13 C15 SINGLE y 1.430 0.0103 1.430 0.0103 +RCZ C15 C16 DOUBLE y 1.422 0.0100 1.422 0.0100 +RCZ C21 N6 DOUBLE y 1.312 0.0100 1.312 0.0100 +RCZ N6 C22 SINGLE y 1.370 0.0100 1.370 0.0100 +RCZ N4 C7 DOUBLE y 1.329 0.0100 1.329 0.0100 +RCZ N3 C15 SINGLE y 1.353 0.0100 1.353 0.0100 +RCZ C20 C21 SINGLE y 1.397 0.0157 1.397 0.0157 +RCZ C22 C23 SINGLE y 1.427 0.0100 1.427 0.0100 +RCZ C23 C24 DOUBLE y 1.343 0.0100 1.343 0.0100 +RCZ C19 C22 DOUBLE y 1.433 0.0200 1.433 0.0200 +RCZ C7 C8 SINGLE y 1.460 0.0100 1.460 0.0100 +RCZ C6 C7 SINGLE y 1.425 0.0100 1.425 0.0100 +RCZ C8 C9 SINGLE y 1.398 0.0100 1.398 0.0100 +RCZ C9 C11 DOUBLE y 1.369 0.0100 1.369 0.0100 +RCZ C6 N3 DOUBLE y 1.329 0.0100 1.329 0.0100 +RCZ N5 C20 DOUBLE y 1.326 0.0100 1.326 0.0100 +RCZ C8 C10 DOUBLE y 1.416 0.0200 1.416 0.0200 +RCZ C11 C12 SINGLE y 1.402 0.0103 1.402 0.0103 +RCZ C6 C5 SINGLE y 1.460 0.0100 1.460 0.0100 +RCZ C24 C25 SINGLE y 1.427 0.0100 1.427 0.0100 +RCZ N5 C19 SINGLE y 1.357 0.0106 1.357 0.0106 +RCZ C19 C26 SINGLE y 1.446 0.0200 1.446 0.0200 +RCZ N1 C12 DOUBLE y 1.325 0.0104 1.325 0.0104 +RCZ N1 C10 SINGLE y 1.352 0.0100 1.352 0.0100 +RCZ C10 C1 SINGLE y 1.452 0.0200 1.452 0.0200 +RCZ C5 C1 DOUBLE y 1.416 0.0200 1.416 0.0200 +RCZ C5 C4 SINGLE y 1.398 0.0100 1.398 0.0100 +RCZ N2 C1 SINGLE y 1.352 0.0100 1.352 0.0100 +RCZ C25 C26 DOUBLE y 1.433 0.0200 1.433 0.0200 +RCZ C25 N7 SINGLE y 1.370 0.0100 1.370 0.0100 +RCZ C4 C3 DOUBLE y 1.369 0.0100 1.369 0.0100 +RCZ C26 N8 SINGLE y 1.357 0.0106 1.357 0.0106 +RCZ N7 C27 DOUBLE y 1.312 0.0100 1.312 0.0100 +RCZ C2 N2 DOUBLE y 1.325 0.0104 1.325 0.0104 +RCZ C2 C3 SINGLE y 1.402 0.0103 1.402 0.0103 +RCZ C28 N8 DOUBLE y 1.326 0.0100 1.326 0.0100 +RCZ C27 C28 SINGLE y 1.397 0.0157 1.397 0.0157 +RCZ N12 C38 DOUBLE y 1.326 0.0100 1.326 0.0100 +RCZ C37 C38 SINGLE y 1.397 0.0157 1.397 0.0157 +RCZ C36 N12 SINGLE y 1.357 0.0106 1.357 0.0106 +RCZ N9 C30 DOUBLE y 1.326 0.0100 1.326 0.0100 +RCZ N9 C29 SINGLE y 1.357 0.0106 1.357 0.0106 +RCZ C30 C31 SINGLE y 1.397 0.0157 1.397 0.0157 +RCZ N11 C37 DOUBLE y 1.312 0.0100 1.312 0.0100 +RCZ C29 C36 DOUBLE y 1.446 0.0200 1.446 0.0200 +RCZ C35 C36 SINGLE y 1.433 0.0200 1.433 0.0200 +RCZ C32 C29 SINGLE y 1.433 0.0200 1.433 0.0200 +RCZ C31 N10 DOUBLE y 1.312 0.0100 1.312 0.0100 +RCZ C35 N11 SINGLE y 1.370 0.0100 1.370 0.0100 +RCZ C34 C35 DOUBLE y 1.427 0.0100 1.427 0.0100 +RCZ N10 C32 SINGLE y 1.370 0.0100 1.370 0.0100 +RCZ C32 C33 DOUBLE y 1.427 0.0100 1.427 0.0100 +RCZ C33 C34 SINGLE y 1.343 0.0100 1.343 0.0100 +RCZ C4 H4 SINGLE n 1.085 0.0150 0.943 0.0165 +RCZ C2 H2 SINGLE n 1.085 0.0150 0.942 0.0200 +RCZ C14 H14 SINGLE n 1.085 0.0150 0.939 0.0101 +RCZ C16 H16 SINGLE n 1.085 0.0150 0.938 0.0102 +RCZ C17 H17 SINGLE n 1.085 0.0150 0.938 0.0154 +RCZ C9 H9 SINGLE n 1.085 0.0150 0.943 0.0165 +RCZ C11 H11 SINGLE n 1.085 0.0150 0.941 0.0183 +RCZ C12 H12 SINGLE n 1.085 0.0150 0.942 0.0200 +RCZ C3 H3 SINGLE n 1.085 0.0150 0.941 0.0183 +RCZ C20 H20 SINGLE n 1.085 0.0150 0.951 0.0200 +RCZ C21 H21 SINGLE n 1.085 0.0150 0.951 0.0200 +RCZ C23 H23 SINGLE n 1.085 0.0150 0.943 0.0165 +RCZ C24 H24 SINGLE n 1.085 0.0150 0.943 0.0165 +RCZ C27 H27 SINGLE n 1.085 0.0150 0.951 0.0200 +RCZ C28 H28 SINGLE n 1.085 0.0150 0.951 0.0200 +RCZ C30 H30 SINGLE n 1.085 0.0150 0.951 0.0200 +RCZ C31 H31 SINGLE n 1.085 0.0150 0.951 0.0200 +RCZ C33 H33 SINGLE n 1.085 0.0150 0.943 0.0165 +RCZ C34 H34 SINGLE n 1.085 0.0150 0.943 0.0165 +RCZ C37 H37 SINGLE n 1.085 0.0150 0.951 0.0200 +RCZ C38 H38 SINGLE n 1.085 0.0150 0.951 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RCZ RU N5 C20 121.1445 5.0 +RCZ RU N5 C19 121.1445 5.0 +RCZ RU N1 C12 121.4075 5.0 +RCZ RU N1 C10 121.4075 5.0 +RCZ RU N2 C1 121.4075 5.0 +RCZ RU N2 C2 121.4075 5.0 +RCZ RU N8 C26 121.1445 5.0 +RCZ RU N8 C28 121.1445 5.0 +RCZ RU N12 C38 121.1445 5.0 +RCZ RU N12 C36 121.1445 5.0 +RCZ RU N9 C30 121.1445 5.0 +RCZ RU N9 C29 121.1445 5.0 +RCZ C12 N1 C10 117.185 1.50 +RCZ C7 C6 N3 121.811 1.50 +RCZ C7 C6 C5 119.623 1.50 +RCZ N3 C6 C5 118.567 1.50 +RCZ C6 C5 C1 120.424 1.50 +RCZ C6 C5 C4 121.337 1.50 +RCZ C1 C5 C4 118.239 1.50 +RCZ C5 C4 C3 119.240 1.50 +RCZ C5 C4 H4 120.369 1.50 +RCZ C3 C4 H4 120.391 1.50 +RCZ C13 N4 C7 116.796 1.50 +RCZ C15 N3 C6 116.796 1.50 +RCZ N2 C2 C3 124.071 1.50 +RCZ N2 C2 H2 117.760 1.50 +RCZ C3 C2 H2 118.169 1.50 +RCZ CL C18 C17 118.488 1.50 +RCZ CL C18 C14 119.423 1.50 +RCZ C17 C18 C14 122.089 1.50 +RCZ C18 C14 C13 119.757 1.50 +RCZ C18 C14 H14 120.517 1.50 +RCZ C13 C14 H14 119.726 1.50 +RCZ C14 C13 N4 119.171 1.50 +RCZ C14 C13 C15 119.436 1.50 +RCZ N4 C13 C15 121.394 1.50 +RCZ C13 C15 C16 119.057 1.50 +RCZ C13 C15 N3 121.394 1.50 +RCZ C16 C15 N3 119.549 1.50 +RCZ C17 C16 C15 120.273 1.50 +RCZ C17 C16 H16 119.962 1.50 +RCZ C15 C16 H16 119.765 1.53 +RCZ C18 C17 C16 119.389 1.50 +RCZ C18 C17 H17 120.319 1.50 +RCZ C16 C17 H17 120.293 1.50 +RCZ N4 C7 C8 118.567 1.50 +RCZ N4 C7 C6 121.811 1.50 +RCZ C8 C7 C6 119.623 1.50 +RCZ C7 C8 C9 121.337 1.50 +RCZ C7 C8 C10 120.424 1.50 +RCZ C9 C8 C10 118.239 1.50 +RCZ C8 C9 C11 119.240 1.50 +RCZ C8 C9 H9 120.369 1.50 +RCZ C11 C9 H9 120.391 1.50 +RCZ C9 C11 C12 118.678 1.50 +RCZ C9 C11 H11 120.851 1.50 +RCZ C12 C11 H11 120.472 1.50 +RCZ C11 C12 N1 124.071 1.50 +RCZ C11 C12 H12 118.169 1.50 +RCZ N1 C12 H12 117.760 1.50 +RCZ C8 C10 N1 122.586 1.50 +RCZ C8 C10 C1 119.954 1.50 +RCZ N1 C10 C1 117.460 1.50 +RCZ C1 N2 C2 117.185 1.50 +RCZ C4 C3 C2 118.678 1.50 +RCZ C4 C3 H3 120.851 1.50 +RCZ C2 C3 H3 120.472 1.50 +RCZ C10 C1 C5 119.954 1.50 +RCZ C10 C1 N2 117.460 1.50 +RCZ C5 C1 N2 122.586 1.50 +RCZ C20 N5 C19 117.711 1.50 +RCZ C21 C20 N5 122.153 1.50 +RCZ C21 C20 H20 118.996 2.52 +RCZ N5 C20 H20 118.851 3.00 +RCZ N6 C21 C20 122.209 1.50 +RCZ N6 C21 H21 118.759 1.50 +RCZ C20 C21 H21 119.032 2.52 +RCZ C21 N6 C22 117.496 1.50 +RCZ C22 C19 N5 120.215 1.50 +RCZ C22 C19 C26 119.877 1.50 +RCZ N5 C19 C26 119.908 1.50 +RCZ N6 C22 C23 120.160 1.50 +RCZ N6 C22 C19 120.215 1.50 +RCZ C23 C22 C19 119.625 1.50 +RCZ C22 C23 C24 120.498 1.50 +RCZ C22 C23 H23 119.696 1.50 +RCZ C24 C23 H23 119.806 1.50 +RCZ C23 C24 C25 120.498 1.50 +RCZ C23 C24 H24 119.806 1.50 +RCZ C25 C24 H24 119.696 1.50 +RCZ C24 C25 C26 119.625 1.50 +RCZ C24 C25 N7 120.160 1.50 +RCZ C26 C25 N7 120.215 1.50 +RCZ C25 N7 C27 117.496 1.50 +RCZ N7 C27 C28 122.209 1.50 +RCZ N7 C27 H27 118.759 1.50 +RCZ C28 C27 H27 119.032 2.52 +RCZ N8 C28 C27 122.153 1.50 +RCZ N8 C28 H28 118.851 3.00 +RCZ C27 C28 H28 118.996 2.52 +RCZ C19 C26 C25 119.877 1.50 +RCZ C19 C26 N8 119.908 1.50 +RCZ C25 C26 N8 120.215 1.50 +RCZ C26 N8 C28 117.711 1.50 +RCZ C30 N9 C29 117.711 1.50 +RCZ N9 C30 C31 122.153 1.50 +RCZ N9 C30 H30 118.851 3.00 +RCZ C31 C30 H30 118.996 2.52 +RCZ C30 C31 N10 122.209 1.50 +RCZ C30 C31 H31 119.032 2.52 +RCZ N10 C31 H31 118.759 1.50 +RCZ C31 N10 C32 117.496 1.50 +RCZ C29 C32 N10 120.215 1.50 +RCZ C29 C32 C33 119.625 1.50 +RCZ N10 C32 C33 120.160 1.50 +RCZ N9 C29 C36 119.908 1.50 +RCZ N9 C29 C32 120.215 1.50 +RCZ C36 C29 C32 119.877 1.50 +RCZ C32 C33 C34 120.498 1.50 +RCZ C32 C33 H33 119.696 1.50 +RCZ C34 C33 H33 119.806 1.50 +RCZ C35 C34 C33 120.498 1.50 +RCZ C35 C34 H34 119.696 1.50 +RCZ C33 C34 H34 119.806 1.50 +RCZ C36 C35 N11 120.215 1.50 +RCZ C36 C35 C34 119.625 1.50 +RCZ N11 C35 C34 120.160 1.50 +RCZ N12 C36 C29 119.908 1.50 +RCZ N12 C36 C35 120.215 1.50 +RCZ C29 C36 C35 119.877 1.50 +RCZ C38 N12 C36 117.711 1.50 +RCZ C37 N11 C35 117.496 1.50 +RCZ C38 C37 N11 122.209 1.50 +RCZ C38 C37 H37 119.032 2.52 +RCZ N11 C37 H37 118.759 1.50 +RCZ N12 C38 C37 122.153 1.50 +RCZ N12 C38 H38 118.851 3.00 +RCZ C37 C38 H38 118.996 2.52 +RCZ N5 RU N8 90.0 2.69 +RCZ N5 RU N2 90.0 2.69 +RCZ N5 RU N1 90.0 2.69 +RCZ N5 RU N12 90.0 2.69 +RCZ N5 RU N9 180.0 3.12 +RCZ N8 RU N2 180.0 3.12 +RCZ N8 RU N1 90.0 2.69 +RCZ N8 RU N12 90.0 2.69 +RCZ N8 RU N9 90.0 2.69 +RCZ N2 RU N1 90.0 2.69 +RCZ N2 RU N12 90.0 2.69 +RCZ N2 RU N9 90.0 2.69 +RCZ N1 RU N12 180.0 3.12 +RCZ N1 RU N9 90.0 2.69 +RCZ N12 RU N9 90.0 2.69 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +RCZ const_0 C11 C12 N1 C10 0.000 0.0 1 +RCZ const_1 C8 C10 N1 C12 0.000 0.0 1 +RCZ const_2 C14 C13 C15 C16 0.000 0.0 1 +RCZ const_3 C13 C15 C16 C17 0.000 0.0 1 +RCZ const_4 C15 C16 C17 C18 0.000 0.0 1 +RCZ const_5 N4 C7 C8 C9 0.000 0.0 1 +RCZ const_6 C7 C8 C9 C11 180.000 0.0 1 +RCZ const_7 N1 C10 C8 C7 180.000 0.0 1 +RCZ const_8 C12 C11 C9 C8 0.000 0.0 1 +RCZ const_9 C9 C11 C12 N1 0.000 0.0 1 +RCZ const_10 C5 C1 C10 C8 0.000 0.0 1 +RCZ const_11 N3 C6 C7 N4 0.000 0.0 1 +RCZ const_12 C1 C5 C6 C7 0.000 0.0 1 +RCZ const_13 C7 C6 N3 C15 0.000 0.0 1 +RCZ const_14 C10 C1 N2 C2 180.000 0.0 1 +RCZ const_15 C21 C20 N5 C19 0.000 0.0 1 +RCZ const_16 C22 C19 N5 C20 0.000 0.0 1 +RCZ const_17 N5 C20 C21 N6 0.000 0.0 1 +RCZ const_18 C20 C21 N6 C22 0.000 0.0 1 +RCZ const_19 C23 C22 N6 C21 180.000 0.0 1 +RCZ const_20 N5 C19 C22 N6 0.000 0.0 1 +RCZ const_21 C22 C19 C26 C25 0.000 0.0 1 +RCZ const_22 N6 C22 C23 C24 180.000 0.0 1 +RCZ const_23 C22 C23 C24 C25 0.000 0.0 1 +RCZ const_24 C10 C1 C5 C6 0.000 0.0 1 +RCZ const_25 C3 C4 C5 C6 180.000 0.0 1 +RCZ const_26 C23 C24 C25 C26 0.000 0.0 1 +RCZ const_27 C24 C25 N7 C27 180.000 0.0 1 +RCZ const_28 C24 C25 C26 C19 0.000 0.0 1 +RCZ const_29 C28 C27 N7 C25 0.000 0.0 1 +RCZ const_30 N7 C27 C28 N8 0.000 0.0 1 +RCZ const_31 C27 C28 N8 C26 0.000 0.0 1 +RCZ const_32 C19 C26 N8 C28 180.000 0.0 1 +RCZ const_33 C31 C30 N9 C29 0.000 0.0 1 +RCZ const_34 C36 C29 N9 C30 180.000 0.0 1 +RCZ const_35 N9 C30 C31 N10 0.000 0.0 1 +RCZ const_36 C30 C31 N10 C32 0.000 0.0 1 +RCZ const_37 C2 C3 C4 C5 0.000 0.0 1 +RCZ const_38 C29 C32 N10 C31 0.000 0.0 1 +RCZ const_39 N9 C29 C32 N10 0.000 0.0 1 +RCZ const_40 C29 C32 C33 C34 0.000 0.0 1 +RCZ const_41 N9 C29 C36 N12 0.000 0.0 1 +RCZ const_42 C32 C33 C34 C35 0.000 0.0 1 +RCZ const_43 C33 C34 C35 C36 0.000 0.0 1 +RCZ const_44 N11 C35 C36 N12 0.000 0.0 1 +RCZ const_45 C36 C35 N11 C37 0.000 0.0 1 +RCZ const_46 C29 C36 N12 C38 180.000 0.0 1 +RCZ const_47 C37 C38 N12 C36 0.000 0.0 1 +RCZ const_48 C38 C37 N11 C35 0.000 0.0 1 +RCZ const_49 N11 C37 C38 N12 0.000 0.0 1 +RCZ const_50 C14 C13 N4 C7 180.000 0.0 1 +RCZ const_51 C8 C7 N4 C13 180.000 0.0 1 +RCZ const_52 C13 C15 N3 C6 0.000 0.0 1 +RCZ const_53 C3 C2 N2 C1 0.000 0.0 1 +RCZ const_54 N2 C2 C3 C4 0.000 0.0 1 +RCZ const_55 C16 C17 C18 CL 180.000 0.0 1 +RCZ const_56 C13 C14 C18 CL 180.000 0.0 1 +RCZ const_57 N4 C13 C14 C18 180.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +RCZ plan-12 RU 0.060 +RCZ plan-12 N5 0.060 +RCZ plan-12 C20 0.060 +RCZ plan-12 C19 0.060 +RCZ plan-13 RU 0.060 +RCZ plan-13 N1 0.060 +RCZ plan-13 C12 0.060 +RCZ plan-13 C10 0.060 +RCZ plan-14 RU 0.060 +RCZ plan-14 N2 0.060 +RCZ plan-14 C1 0.060 +RCZ plan-14 C2 0.060 +RCZ plan-15 RU 0.060 +RCZ plan-15 N8 0.060 +RCZ plan-15 C26 0.060 +RCZ plan-15 C28 0.060 +RCZ plan-16 RU 0.060 +RCZ plan-16 N12 0.060 +RCZ plan-16 C38 0.060 +RCZ plan-16 C36 0.060 +RCZ plan-17 RU 0.060 +RCZ plan-17 N9 0.060 +RCZ plan-17 C30 0.060 +RCZ plan-17 C29 0.060 +RCZ plan-1 C1 0.020 +RCZ plan-1 C10 0.020 +RCZ plan-1 C11 0.020 +RCZ plan-1 C12 0.020 +RCZ plan-1 C7 0.020 +RCZ plan-1 C8 0.020 +RCZ plan-1 C9 0.020 +RCZ plan-1 H11 0.020 +RCZ plan-1 H12 0.020 +RCZ plan-1 H9 0.020 +RCZ plan-1 N1 0.020 +RCZ plan-2 C13 0.020 +RCZ plan-2 C14 0.020 +RCZ plan-2 C15 0.020 +RCZ plan-2 C16 0.020 +RCZ plan-2 C17 0.020 +RCZ plan-2 C18 0.020 +RCZ plan-2 CL 0.020 +RCZ plan-2 H14 0.020 +RCZ plan-2 H16 0.020 +RCZ plan-2 H17 0.020 +RCZ plan-2 N3 0.020 +RCZ plan-2 N4 0.020 +RCZ plan-3 C13 0.020 +RCZ plan-3 C14 0.020 +RCZ plan-3 C15 0.020 +RCZ plan-3 C16 0.020 +RCZ plan-3 C5 0.020 +RCZ plan-3 C6 0.020 +RCZ plan-3 C7 0.020 +RCZ plan-3 C8 0.020 +RCZ plan-3 N3 0.020 +RCZ plan-3 N4 0.020 +RCZ plan-4 C1 0.020 +RCZ plan-4 C10 0.020 +RCZ plan-4 C4 0.020 +RCZ plan-4 C5 0.020 +RCZ plan-4 C6 0.020 +RCZ plan-4 C7 0.020 +RCZ plan-4 C8 0.020 +RCZ plan-4 C9 0.020 +RCZ plan-4 N1 0.020 +RCZ plan-4 N2 0.020 +RCZ plan-4 N3 0.020 +RCZ plan-4 N4 0.020 +RCZ plan-5 C1 0.020 +RCZ plan-5 C10 0.020 +RCZ plan-5 C2 0.020 +RCZ plan-5 C3 0.020 +RCZ plan-5 C4 0.020 +RCZ plan-5 C5 0.020 +RCZ plan-5 C6 0.020 +RCZ plan-5 H2 0.020 +RCZ plan-5 H3 0.020 +RCZ plan-5 H4 0.020 +RCZ plan-5 N2 0.020 +RCZ plan-6 C19 0.020 +RCZ plan-6 C20 0.020 +RCZ plan-6 C21 0.020 +RCZ plan-6 C22 0.020 +RCZ plan-6 C23 0.020 +RCZ plan-6 C26 0.020 +RCZ plan-6 H20 0.020 +RCZ plan-6 H21 0.020 +RCZ plan-6 N5 0.020 +RCZ plan-6 N6 0.020 +RCZ plan-7 C19 0.020 +RCZ plan-7 C22 0.020 +RCZ plan-7 C23 0.020 +RCZ plan-7 C24 0.020 +RCZ plan-7 C25 0.020 +RCZ plan-7 C26 0.020 +RCZ plan-7 H23 0.020 +RCZ plan-7 H24 0.020 +RCZ plan-7 N5 0.020 +RCZ plan-7 N6 0.020 +RCZ plan-7 N7 0.020 +RCZ plan-7 N8 0.020 +RCZ plan-8 C19 0.020 +RCZ plan-8 C24 0.020 +RCZ plan-8 C25 0.020 +RCZ plan-8 C26 0.020 +RCZ plan-8 C27 0.020 +RCZ plan-8 C28 0.020 +RCZ plan-8 H27 0.020 +RCZ plan-8 H28 0.020 +RCZ plan-8 N7 0.020 +RCZ plan-8 N8 0.020 +RCZ plan-9 C29 0.020 +RCZ plan-9 C30 0.020 +RCZ plan-9 C31 0.020 +RCZ plan-9 C32 0.020 +RCZ plan-9 C33 0.020 +RCZ plan-9 C36 0.020 +RCZ plan-9 H30 0.020 +RCZ plan-9 H31 0.020 +RCZ plan-9 N10 0.020 +RCZ plan-9 N9 0.020 +RCZ plan-10 C29 0.020 +RCZ plan-10 C32 0.020 +RCZ plan-10 C33 0.020 +RCZ plan-10 C34 0.020 +RCZ plan-10 C35 0.020 +RCZ plan-10 C36 0.020 +RCZ plan-10 H33 0.020 +RCZ plan-10 H34 0.020 +RCZ plan-10 N10 0.020 +RCZ plan-10 N11 0.020 +RCZ plan-10 N12 0.020 +RCZ plan-10 N9 0.020 +RCZ plan-11 C29 0.020 +RCZ plan-11 C34 0.020 +RCZ plan-11 C35 0.020 +RCZ plan-11 C36 0.020 +RCZ plan-11 C37 0.020 +RCZ plan-11 C38 0.020 +RCZ plan-11 H37 0.020 +RCZ plan-11 H38 0.020 +RCZ plan-11 N11 0.020 +RCZ plan-11 N12 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RCZ ring-1 N1 YES +RCZ ring-1 C8 YES +RCZ ring-1 C9 YES +RCZ ring-1 C11 YES +RCZ ring-1 C12 YES +RCZ ring-1 C10 YES +RCZ ring-2 C18 YES +RCZ ring-2 C14 YES +RCZ ring-2 C13 YES +RCZ ring-2 C15 YES +RCZ ring-2 C16 YES +RCZ ring-2 C17 YES +RCZ ring-3 C6 YES +RCZ ring-3 N4 YES +RCZ ring-3 N3 YES +RCZ ring-3 C13 YES +RCZ ring-3 C15 YES +RCZ ring-3 C7 YES +RCZ ring-4 C6 YES +RCZ ring-4 C5 YES +RCZ ring-4 C7 YES +RCZ ring-4 C8 YES +RCZ ring-4 C10 YES +RCZ ring-4 C1 YES +RCZ ring-5 C5 YES +RCZ ring-5 C4 YES +RCZ ring-5 C2 YES +RCZ ring-5 N2 YES +RCZ ring-5 C3 YES +RCZ ring-5 C1 YES +RCZ ring-6 N5 YES +RCZ ring-6 C20 YES +RCZ ring-6 C21 YES +RCZ ring-6 N6 YES +RCZ ring-6 C19 YES +RCZ ring-6 C22 YES +RCZ ring-7 C19 YES +RCZ ring-7 C22 YES +RCZ ring-7 C23 YES +RCZ ring-7 C24 YES +RCZ ring-7 C25 YES +RCZ ring-7 C26 YES +RCZ ring-8 C25 YES +RCZ ring-8 N7 YES +RCZ ring-8 C27 YES +RCZ ring-8 C28 YES +RCZ ring-8 C26 YES +RCZ ring-8 N8 YES +RCZ ring-9 N9 YES +RCZ ring-9 C30 YES +RCZ ring-9 C31 YES +RCZ ring-9 N10 YES +RCZ ring-9 C32 YES +RCZ ring-9 C29 YES +RCZ ring-10 C32 YES +RCZ ring-10 C29 YES +RCZ ring-10 C33 YES +RCZ ring-10 C34 YES +RCZ ring-10 C35 YES +RCZ ring-10 C36 YES +RCZ ring-11 C35 YES +RCZ ring-11 C36 YES +RCZ ring-11 N12 YES +RCZ ring-11 N11 YES +RCZ ring-11 C37 YES +RCZ ring-11 C38 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RCZ acedrg 311 'dictionary generator' +RCZ 'acedrg_database' 12 'data source' +RCZ rdkit 2019.09.1 'Chemoinformatics tool' +RCZ servalcat 0.4.93 'optimization tool' +RCZ metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/REI.cif b/r/REI.cif index d5f5a55f0..9c5855f53 100644 --- a/r/REI.cif +++ b/r/REI.cif @@ -7,37 +7,38 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -REI REI 'Tricarbonyl (aqua) (imidazole) Re ' NON-POLYMER 19 13 . +REI REI "Tricarbonyl (aqua) (imidazole) rhenium(I)" NON-POLYMER 18 12 . data_comp_REI loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -REI O3 O O 0.000 -9.184 12.776 -29.207 -REI C3 C C1 0.000 -8.753 11.732 -29.504 -REI H3 H H 0.000 -8.153 11.998 -30.358 -REI RE RE RE 0.000 -8.438 9.810 -29.424 -REI C1 C C1 0.000 -6.985 10.093 -30.682 -REI H1 H H 0.000 -6.221 9.421 -30.329 -REI O1 O O 0.000 -6.495 10.588 -31.600 -REI C2 C C1 0.000 -9.619 9.585 -30.928 -REI H2 H H 0.000 -8.927 9.174 -31.644 -REI O2 O O 0.000 -10.581 9.600 -31.570 -REI OW O OH1 0.000 -7.942 7.736 -29.063 -REI HOW H H 0.000 -8.208 7.057 -29.699 -REI N1 N NR5 0.000 -10.177 9.641 -28.058 -REI C6 C CR15 0.000 -11.393 10.272 -28.238 -REI H6 H H 0.000 -11.536 11.245 -28.691 -REI C7 C CSP 0.000 -12.374 9.479 -27.759 -REI N2 N NRD5 0.000 -11.761 8.368 -27.236 -REI C5 C CR15 0.000 -10.457 8.522 -27.452 -REI H5 H H 0.000 -9.710 7.796 -27.156 +REI RE RE RE RE 6.00 -8.685 10.642 -29.390 +REI C1 C1 C C -2 -8.151 9.233 -30.578 +REI N1 N1 N NRD5 1 -10.299 9.514 -28.429 +REI O1 O1 O O 0 -7.812 8.336 -31.333 +REI C2 C2 C C -2 -9.756 11.346 -30.792 +REI N2 N2 N NR15 0 -11.400 7.950 -27.392 +REI O2 O2 O O 0 -10.445 11.798 -31.693 +REI C3 C3 C C -2 -7.224 11.696 -30.051 +REI O3 O3 O O 0 -6.295 12.366 -30.472 +REI C5 C5 C CR15 0 -10.207 8.339 -27.834 +REI C6 C6 C CR15 0 -11.606 9.873 -28.352 +REI C7 C7 C CR15 0 -12.284 8.924 -27.722 +REI OW OW O OH2 0 -7.630 9.885 -27.676 +REI HN2 HN2 H H 0 -11.582 7.207 -26.969 +REI H5 H5 H H 0 -9.419 7.844 -27.735 +REI H6 H6 H H 0 -11.969 10.667 -28.693 +REI H7 H7 H H 0 -13.198 8.923 -27.538 +REI HOW HOW H H 0 -7.993 10.192 -26.956 +REI HOWA HOWA H H 0 -6.814 10.165 -27.694 loop_ _chem_comp_tree.comp_id @@ -45,55 +46,79 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -REI O3 n/a C3 START -REI C3 O3 RE . -REI H3 C3 . . -REI RE C3 N1 . -REI C1 RE O1 . -REI H1 C1 . . -REI O1 C1 . . -REI C2 RE O2 . -REI H2 C2 . . -REI O2 C2 . . -REI OW RE HOW . -REI HOW OW . . -REI N1 RE C6 . -REI C6 N1 C7 . -REI H6 C6 . . -REI C7 C6 N2 . -REI N2 C7 C5 . -REI C5 N2 H5 . -REI H5 C5 . END -REI N1 C5 . ADD +REI O3 n/a C3 START +REI C3 O3 RE . +REI H3 C3 . . +REI RE C3 N1 . +REI C1 RE O1 . +REI H1 C1 . . +REI O1 C1 . . +REI C2 RE O2 . +REI H2 C2 . . +REI O2 C2 . . +REI OW RE HOW . +REI HOW OW . . +REI N1 RE C6 . +REI C6 N1 C7 . +REI H6 C6 . . +REI C7 C6 N2 . +REI N2 C7 C5 . +REI C5 N2 H5 . +REI H5 C5 . END +REI N1 C5 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +REI C1 C(O) +REI N1 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){2|H<1>} +REI O1 O(C) +REI C2 C(O) +REI N2 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>} +REI O2 O(C) +REI C3 C(O) +REI O3 O(C) +REI C5 C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){2|H<1>} +REI C6 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|H<1>} +REI C7 C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|H<1>} +REI OW O(H)2 +REI HN2 H(N[5a]C[5a]2) +REI H5 H(C[5a]N[5a]2) +REI H6 H(C[5a]C[5a]N[5a]) +REI H7 H(C[5a]C[5a]N[5a]) +REI HOW H(OH) +REI HOWA H(OH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -REI C1 RE metal 1.943 0.020 1.943 0.020 -REI N1 RE single 2.218 0.020 2.218 0.020 -REI C2 RE metal 1.925 0.020 1.925 0.020 -REI RE C3 metal 1.949 0.020 1.949 0.020 -REI OW RE metal 2.163 0.020 2.163 0.020 -REI O1 C1 double 1.220 0.020 1.220 0.020 -REI N1 C5 single 1.337 0.020 1.337 0.020 -REI C6 N1 single 1.337 0.020 1.337 0.020 -REI O2 C2 double 1.220 0.020 1.220 0.020 -REI C5 N2 aromat 1.350 0.020 1.350 0.020 -REI N2 C7 aromatic 1.292 0.020 1.292 0.020 -REI C3 O3 double 1.220 0.020 1.220 0.020 -REI C7 C6 double 1.335 0.020 1.335 0.020 -REI H1 C1 single 1.082 0.013 0.975 0.010 -REI H2 C2 single 1.082 0.013 0.975 0.010 -REI H3 C3 single 1.082 0.013 0.975 0.010 -REI H5 C5 single 1.082 0.013 0.975 0.010 -REI H6 C6 single 1.082 0.013 0.975 0.010 -REI HOW OW single 0.970 0.012 0.839 0.014 +REI RE C1 SINGLE n 1.92 0.02 1.92 0.02 +REI RE C2 SINGLE n 1.9 0.03 1.9 0.03 +REI RE C3 SINGLE n 1.92 0.02 1.92 0.02 +REI RE N1 SINGLE n 2.19 0.03 2.19 0.03 +REI RE OW SINGLE n 2.15 0.03 2.15 0.03 +REI C1 O1 DOUBLE n 1.220 0.0200 1.220 0.0200 +REI N1 C5 DOUBLE y 1.321 0.0200 1.321 0.0200 +REI N1 C6 SINGLE y 1.358 0.0200 1.358 0.0200 +REI C2 O2 DOUBLE n 1.220 0.0200 1.220 0.0200 +REI N2 C5 SINGLE y 1.330 0.0200 1.330 0.0200 +REI N2 C7 SINGLE y 1.356 0.0200 1.356 0.0200 +REI C3 O3 DOUBLE n 1.220 0.0200 1.220 0.0200 +REI C6 C7 DOUBLE y 1.325 0.0200 1.325 0.0200 +REI N2 HN2 SINGLE n 1.013 0.0120 0.874 0.0200 +REI C5 H5 SINGLE n 1.085 0.0150 0.936 0.0100 +REI C6 H6 SINGLE n 1.085 0.0150 0.937 0.0104 +REI C7 H7 SINGLE n 1.085 0.0150 0.933 0.0197 +REI OW HOW SINGLE n 0.972 0.0180 0.863 0.0200 +REI OW HOWA SINGLE n 0.972 0.0180 0.863 0.0200 loop_ _chem_comp_angle.comp_id @@ -102,37 +127,37 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -REI O3 C3 H3 123.000 3.000 -REI O3 C3 RE 120.000 3.000 -REI H3 C3 RE 120.000 3.000 -REI C3 RE C1 87.172 3.000 -REI C3 RE C2 89.086 3.000 -REI C3 RE OW 171.657 3.000 -REI C3 RE N1 88.493 3.000 -REI C1 RE C2 88.280 3.000 -REI C1 RE OW 94.373 3.000 -REI C2 RE OW 99.148 3.000 -REI C1 RE N1 175.159 3.000 -REI C2 RE N1 89.498 3.000 -REI OW RE N1 90.226 3.000 -REI RE C1 H1 120.000 3.000 -REI RE C1 O1 120.000 3.000 -REI H1 C1 O1 123.000 3.000 -REI RE C2 H2 120.000 3.000 -REI RE C2 O2 120.000 3.000 -REI H2 C2 O2 123.000 3.000 -REI RE OW HOW 120.000 3.000 -REI RE N1 C6 108.000 3.000 -REI RE N1 C5 108.000 3.000 -REI C6 N1 C5 108.000 3.000 -REI N1 C6 H6 126.000 3.000 -REI N1 C6 C7 108.000 3.000 -REI H6 C6 C7 108.000 3.000 -REI C6 C7 N2 180.000 3.000 -REI C7 N2 C5 108.000 3.000 -REI N2 C5 H5 126.000 3.000 -REI N2 C5 N1 108.000 3.000 -REI H5 C5 N1 126.000 3.000 +REI RE C1 O1 180.00 5.0 +REI RE C2 O2 180.00 5.0 +REI RE C3 O3 180.00 5.0 +REI RE N1 C5 126.9610 5.0 +REI RE N1 C6 126.9610 5.0 +REI RE OW HOW 109.47 5.0 +REI RE OW HOWA 109.47 5.0 +REI C5 N1 C6 106.078 3.00 +REI C5 N2 C7 107.101 3.00 +REI C5 N2 HN2 126.542 3.00 +REI C7 N2 HN2 126.357 3.00 +REI N1 C5 N2 110.346 3.00 +REI N1 C5 H5 125.176 3.00 +REI N2 C5 H5 124.478 2.88 +REI N1 C6 C7 109.226 3.00 +REI N1 C6 H6 125.163 2.79 +REI C7 C6 H6 125.612 1.50 +REI N2 C7 C6 107.250 3.00 +REI N2 C7 H7 126.153 1.66 +REI C6 C7 H7 126.597 3.00 +REI HOW OW HOWA 107.391 3.00 +REI C1 RE N1 95.44 2.71 +REI C1 RE C2 88.27 1.47 +REI C1 RE C3 88.63 1.54 +REI C1 RE OW 95.4 2.19 +REI N1 RE C2 95.77 2.49 +REI N1 RE C3 173.68 2.61 +REI N1 RE OW 80.35 3.0 +REI C2 RE C3 88.27 1.47 +REI C2 RE OW 174.29 2.05 +REI C3 RE OW 95.4 2.19 loop_ _chem_comp_tor.comp_id @@ -144,54 +169,49 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -REI var_1 O3 C3 RE N1 14.973 20.000 3 -REI var_2 C3 RE C1 O1 -39.117 20.000 3 -REI var_3 C3 RE C2 O2 -62.457 20.000 3 -REI var_4 C3 RE OW HOW 180.000 20.000 3 -REI var_5 C3 RE N1 C6 44.562 20.000 3 -REI CONST_1 RE N1 C5 N2 180.000 0.000 0 -REI CONST_2 RE N1 C6 C7 180.000 0.000 0 -REI CONST_3 N1 C6 C7 N2 2.040 0.000 0 -REI CONST_4 C6 C7 N2 C5 -1.595 0.000 0 -REI CONST_5 C7 N2 C5 N1 0.000 0.000 0 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -REI chir_01 RE C3 OW C1 cross4 C2 N1 . . . +REI const_0 N2 C5 N1 C6 0.000 0.0 1 +REI const_1 C7 C6 N1 C5 0.000 0.0 1 +REI const_2 C6 C7 N2 C5 0.000 0.0 1 +REI const_3 N1 C5 N2 C7 0.000 0.0 1 +REI const_4 N1 C6 C7 N2 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -REI plan-1 C1 0.020 -REI plan-1 RE 0.020 -REI plan-1 O1 0.020 -REI plan-1 H1 0.020 -REI plan-2 N1 0.020 -REI plan-2 RE 0.020 -REI plan-2 C5 0.020 -REI plan-2 C6 0.020 -REI plan-2 N2 0.020 -REI plan-2 C7 0.020 -REI plan-2 H5 0.020 -REI plan-2 H6 0.020 -REI plan-3 C2 0.020 -REI plan-3 RE 0.020 -REI plan-3 O2 0.020 -REI plan-3 H2 0.020 -REI plan-4 C3 0.020 -REI plan-4 RE 0.020 -REI plan-4 O3 0.020 -REI plan-4 H3 0.020 +REI plan-2 RE 0.060 +REI plan-2 N1 0.060 +REI plan-2 C5 0.060 +REI plan-2 C6 0.060 +REI plan-1 C5 0.020 +REI plan-1 C6 0.020 +REI plan-1 C7 0.020 +REI plan-1 H5 0.020 +REI plan-1 H6 0.020 +REI plan-1 H7 0.020 +REI plan-1 HN2 0.020 +REI plan-1 N1 0.020 +REI plan-1 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +REI ring-1 N1 YES +REI ring-1 N2 YES +REI ring-1 C5 YES +REI ring-1 C6 YES +REI ring-1 C7 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +REI acedrg 311 'dictionary generator' +REI 'acedrg_database' 12 'data source' +REI rdkit 2019.09.1 'Chemoinformatics tool' +REI servalcat 0.4.93 'optimization tool' +REI metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/REJ.cif b/r/REJ.cif new file mode 100644 index 000000000..ffcb1b8db --- /dev/null +++ b/r/REJ.cif @@ -0,0 +1,187 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +REJ REJ "Tricarbonyl (L-serine) rhenium(I)" NON-POLYMER 19 13 . + +data_comp_REJ +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +REJ RE RE RE RE 7.00 9.804 -9.183 -4.122 +REJ OXT OXT O OC -1 11.760 -8.813 -3.320 +REJ O O O O 0 12.853 -6.888 -3.115 +REJ OG OG O OH1 0 11.063 -7.607 -0.059 +REJ N N N N32 1 9.406 -7.839 -2.454 +REJ C C C C 0 11.838 -7.611 -2.971 +REJ CA CA C CH1 0 10.580 -6.958 -2.356 +REJ CB CB C CH2 0 10.848 -6.496 -0.919 +REJ C31 C31 C C -2 9.892 -7.825 -5.480 +REJ O31 O31 O O 0 9.921 -6.981 -6.362 +REJ C32 C32 C C -2 10.343 -10.465 -5.446 +REJ O32 O32 O O 0 10.684 -11.282 -6.286 +REJ C33 C33 C C -2 8.000 -9.486 -4.632 +REJ O33 O33 O O 0 6.840 -9.682 -4.959 +REJ HG HG H H 0 11.207 -7.318 0.723 +REJ H H H H 0 9.339 -8.415 -1.752 +REJ H2 H2 H H 0 8.638 -7.362 -2.537 +REJ HA HA H H 0 10.374 -6.154 -2.887 +REJ HB2 HB2 H H 0 11.634 -5.918 -0.903 +REJ HB3 HB3 H H 0 10.086 -5.979 -0.595 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +REJ OXT O(CCO) +REJ O O(CCO) +REJ OG O(CCHH)(H) +REJ N N(CCCH)(H)2 +REJ C C(CCHN)(O)2 +REJ CA C(CHHO)(COO)(NHH)(H) +REJ CB C(CCHN)(OH)(H)2 +REJ C31 C(O) +REJ O31 O(C) +REJ C32 C(O) +REJ O32 O(C) +REJ C33 C(O) +REJ O33 O(C) +REJ HG H(OC) +REJ H H(NCH) +REJ H2 H(NCH) +REJ HA H(CCCN) +REJ HB2 H(CCHO) +REJ HB3 H(CCHO) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +REJ RE N SINGLE n 2.19 0.03 2.19 0.03 +REJ RE C31 SINGLE n 1.92 0.02 1.92 0.02 +REJ RE C32 SINGLE n 1.92 0.02 1.92 0.02 +REJ RE C33 SINGLE n 1.9 0.03 1.9 0.03 +REJ RE OXT SINGLE n 2.15 0.03 2.15 0.03 +REJ OXT C SINGLE n 1.251 0.0183 1.251 0.0183 +REJ O C DOUBLE n 1.251 0.0183 1.251 0.0183 +REJ OG CB SINGLE n 1.421 0.0108 1.421 0.0108 +REJ N CA SINGLE n 1.463 0.0162 1.463 0.0162 +REJ C CA SINGLE n 1.541 0.0100 1.541 0.0100 +REJ CA CB SINGLE n 1.530 0.0100 1.530 0.0100 +REJ C31 O31 DOUBLE n 1.220 0.0200 1.220 0.0200 +REJ C32 O32 DOUBLE n 1.220 0.0200 1.220 0.0200 +REJ C33 O33 DOUBLE n 1.220 0.0200 1.220 0.0200 +REJ OG HG SINGLE n 0.972 0.0180 0.846 0.0200 +REJ N H SINGLE n 1.018 0.0520 0.908 0.0200 +REJ N H2 SINGLE n 1.018 0.0520 0.908 0.0200 +REJ CA HA SINGLE n 1.092 0.0100 0.985 0.0200 +REJ CB HB2 SINGLE n 1.092 0.0100 0.976 0.0180 +REJ CB HB3 SINGLE n 1.092 0.0100 0.976 0.0180 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +REJ RE N CA 109.47 5.0 +REJ RE N H 109.47 5.0 +REJ RE N H2 109.47 5.0 +REJ RE C31 O31 180.00 5.0 +REJ RE C32 O32 180.00 5.0 +REJ RE C33 O33 180.00 5.0 +REJ RE OXT C 109.47 5.0 +REJ CB OG HG 108.539 3.00 +REJ CA N H 109.631 3.00 +REJ CA N H2 109.631 3.00 +REJ H N H2 108.140 3.00 +REJ OXT C O 125.447 1.50 +REJ OXT C CA 117.277 3.00 +REJ O C CA 117.277 3.00 +REJ N CA C 112.086 3.00 +REJ N CA CB 111.845 3.00 +REJ N CA HA 108.674 3.00 +REJ C CA CB 110.573 1.50 +REJ C CA HA 108.015 1.50 +REJ CB CA HA 108.074 1.94 +REJ OG CB CA 111.077 2.73 +REJ OG CB HB2 109.353 1.50 +REJ OG CB HB3 109.353 1.50 +REJ CA CB HB2 109.558 1.50 +REJ CA CB HB3 109.558 1.50 +REJ HB2 CB HB3 108.095 1.88 +REJ C32 RE C31 88.63 1.54 +REJ C32 RE N 173.68 2.61 +REJ C32 RE C33 88.27 1.47 +REJ C32 RE OXT 95.4 2.19 +REJ C31 RE N 95.44 2.71 +REJ C31 RE C33 88.27 1.47 +REJ C31 RE OXT 95.4 2.19 +REJ N RE C33 95.77 2.49 +REJ N RE OXT 80.35 3.0 +REJ C33 RE OXT 174.29 2.05 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +REJ sp3_sp3_1 CA CB OG HG 180.000 10.0 3 +REJ sp3_sp3_2 C CA N H 180.000 10.0 3 +REJ sp2_sp3_1 OXT C CA N 0.000 20.0 6 +REJ sp3_sp3_3 N CA CB OG 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +REJ chir_1 CA N C CB positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +REJ plan-1 C 0.020 +REJ plan-1 CA 0.020 +REJ plan-1 O 0.020 +REJ plan-1 OXT 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +REJ acedrg 311 'dictionary generator' +REJ 'acedrg_database' 12 'data source' +REJ rdkit 2019.09.1 'Chemoinformatics tool' +REJ servalcat 0.4.93 'optimization tool' +REJ metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/REO.cif b/r/REO.cif index ad8ebeda7..79fa7cc57 100644 --- a/r/REO.cif +++ b/r/REO.cif @@ -7,35 +7,24 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -REO REO 'PERRHENATE ' NON-POLYMER 5 5 . +REO REO PERRHENATE NON-POLYMER 4 0 . data_comp_REO loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -REO O15 O O -1.000 0.000 0.000 0.000 -REO RE RE RE 0.000 -1.472 -0.159 -0.922 -REO O12 O O 0.000 -1.026 -0.663 -2.806 -REO O13 O O 0.000 -2.329 1.360 -0.915 -REO O14 O O 0.000 -2.473 -1.395 -0.211 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -REO O15 n/a RE START -REO RE O15 O14 . -REO O12 RE . . -REO O13 RE . . -REO O14 RE . END +REO RE RE RE RE 0.00 57.948 59.140 12.963 +REO O12 O12 O O -2.00 56.845 58.475 11.838 +REO O13 O13 O O -2.00 57.261 59.095 14.529 +REO O14 O14 O O -2.00 58.289 60.761 12.537 +REO O15 O15 O O -1 59.395 58.230 12.949 loop_ _chem_comp_bond.comp_id @@ -46,10 +35,21 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -REO O12 RE double 2.000 0.020 2.000 0.020 -REO O13 RE double 1.744 0.020 1.744 0.020 -REO O14 RE double 1.743 0.020 1.743 0.020 -REO RE O15 single 1.744 0.020 1.744 0.020 +REO RE O12 DOUB 1.71 0.03 1.71 0.03 +REO RE O13 DOUB 1.71 0.03 1.71 0.03 +REO RE O14 DOUB 1.71 0.03 1.71 0.03 +REO RE O15 SING 1.71 0.03 1.71 0.03 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +REO acedrg 311 'dictionary generator' +REO 'acedrg_database' 12 'data source' +REO rdkit 2019.09.1 'Chemoinformatics tool' +REO metalCoord 0.1.63 'metal coordination analysis' +REO servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -58,19 +58,9 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -REO O15 RE O12 109.459 3.000 -REO O15 RE O13 109.476 3.000 -REO O15 RE O14 109.484 3.000 -REO O12 RE O13 109.459 3.000 -REO O12 RE O14 109.466 3.000 -REO O13 RE O14 109.484 3.000 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -REO chir_01 RE O15 O12 O13 both +REO O13 RE O14 109.45 1.92 +REO O13 RE O15 109.45 1.92 +REO O13 RE O12 109.45 1.92 +REO O14 RE O15 109.45 1.92 +REO O14 RE O12 109.45 1.92 +REO O15 RE O12 109.45 1.92 diff --git a/r/REP.cif b/r/REP.cif index 7f488e8d1..0b2ca7e74 100644 --- a/r/REP.cif +++ b/r/REP.cif @@ -7,47 +7,48 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -REP REP '(1,10 PHENANTHROLINE)-(TRI-CARBON MO' NON-POLYMER 29 21 . +REP REP "(1,10 PHENANTHROLINE)-(TRI-CARBON MONOXIDE) RHENIUM (I)" NON-POLYMER 28 20 . data_comp_REP loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -REP O3 O O 0.000 0.000 0.000 0.000 -REP C3 C CSP 0.000 -0.995 0.129 0.001 -REP RE RE RE 0.000 -3.128 0.404 0.006 -REP C1 C CSP 0.000 -2.915 2.038 1.386 -REP O1 O O 0.000 -2.815 2.801 2.031 -REP C2 C CSP 0.000 -3.342 -1.229 -1.375 -REP O2 O O 0.000 -3.441 -1.993 -2.020 -REP N2 N NR6 0.000 -5.206 0.483 0.233 -REP C16 C CR16 0.000 -6.183 1.189 -0.457 -REP H161 H H 0.000 -5.893 1.836 -1.276 -REP C15 C CR16 0.000 -7.484 1.086 -0.129 -REP H151 H H 0.000 -8.217 1.651 -0.691 -REP C14 C CR16 0.000 -7.917 0.259 0.928 -REP H141 H H 0.000 -8.970 0.194 1.173 -REP C13 C CR66 0.000 -6.985 -0.471 1.654 -REP C12 C CR66 0.000 -5.565 -0.353 1.288 -REP C11 C CR66 0.000 -4.644 -1.033 1.953 -REP N1 N NR6 0.000 -3.297 -0.925 1.611 -REP C18 C CR16 0.000 -7.376 -1.340 2.757 -REP H181 H H 0.000 -8.420 -1.430 3.032 -REP C17 C CR16 0.000 -6.434 -2.034 3.438 -REP H171 H H 0.000 -6.724 -2.679 4.259 -REP C10 C CR66 0.000 -5.029 -1.913 3.067 -REP C9 C CR16 0.000 -4.030 -2.607 3.735 -REP H91 H H 0.000 -4.282 -3.262 4.561 -REP C8 C CR16 0.000 -2.687 -2.456 3.334 -REP H81 H H 0.000 -1.914 -3.003 3.859 -REP C7 C CR16 0.000 -2.344 -1.649 2.315 -REP H71 H H 0.000 -1.300 -1.561 2.037 +REP RE RE RE RE 6.00 1.676 -7.802 27.168 +REP N1 N1 N NRD6 1 -0.342 -8.430 27.759 +REP N2 N2 N NRD6 1 0.981 -8.969 25.444 +REP O1 O1 O O 0 3.117 -10.223 28.555 +REP O2 O2 O O 0 4.457 -6.947 25.987 +REP O3 O3 O O 0 2.327 -6.080 29.713 +REP C1 C1 C C -2 2.557 -9.282 28.016 +REP C2 C2 C C -2 3.377 -7.279 26.446 +REP C3 C3 C C -2 2.074 -6.749 28.724 +REP C7 C7 C CR16 0 -0.996 -8.175 28.882 +REP C8 C8 C CR16 0 -2.295 -8.632 29.148 +REP C9 C9 C CR16 0 -2.929 -9.380 28.210 +REP C10 C10 C CR66 0 -2.282 -9.681 27.002 +REP C11 C11 C CR66 0 -0.976 -9.179 26.821 +REP C12 C12 C CR66 0 -0.274 -9.464 25.592 +REP C13 C13 C CR66 0 -0.908 -10.240 24.598 +REP C14 C14 C CR16 0 -0.191 -10.494 23.420 +REP C15 C15 C CR16 0 1.065 -9.998 23.272 +REP C16 C16 C CR16 0 1.616 -9.237 24.313 +REP C17 C17 C CR16 0 -2.887 -10.463 25.967 +REP C18 C18 C CR16 0 -2.234 -10.728 24.825 +REP H71 H71 H H 0 -0.563 -7.657 29.538 +REP H81 H81 H H 0 -2.717 -8.423 29.963 +REP H91 H91 H H 0 -3.800 -9.697 28.367 +REP H141 H141 H H 0 -0.581 -11.007 22.735 +REP H151 H151 H H 0 1.557 -10.161 22.487 +REP H161 H161 H H 0 2.487 -8.897 24.203 +REP H171 H171 H H 0 -3.759 -10.795 26.093 +REP H181 H181 H H 0 -2.653 -11.245 24.158 loop_ _chem_comp_tree.comp_id @@ -55,81 +56,115 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -REP O3 n/a C3 START -REP C3 O3 RE . -REP RE C3 N2 . -REP C1 RE O1 . -REP O1 C1 . . -REP C2 RE O2 . -REP O2 C2 . . -REP N2 RE C16 . -REP C16 N2 C15 . -REP H161 C16 . . -REP C15 C16 C14 . -REP H151 C15 . . -REP C14 C15 C13 . -REP H141 C14 . . -REP C13 C14 C18 . -REP C12 C13 C11 . -REP C11 C12 N1 . -REP N1 C11 . . -REP C18 C13 C17 . -REP H181 C18 . . -REP C17 C18 C10 . -REP H171 C17 . . -REP C10 C17 C9 . -REP C9 C10 C8 . -REP H91 C9 . . -REP C8 C9 C7 . -REP H81 C8 . . -REP C7 C8 H71 . -REP H71 C7 . END -REP RE N1 . ADD -REP N1 C7 . ADD -REP N2 C12 . ADD -REP C10 C11 . ADD +REP O3 n/a C3 START +REP C3 O3 RE . +REP RE C3 N2 . +REP C1 RE O1 . +REP O1 C1 . . +REP C2 RE O2 . +REP O2 C2 . . +REP N2 RE C16 . +REP C16 N2 C15 . +REP H161 C16 . . +REP C15 C16 C14 . +REP H151 C15 . . +REP C14 C15 C13 . +REP H141 C14 . . +REP C13 C14 C18 . +REP C12 C13 C11 . +REP C11 C12 N1 . +REP N1 C11 . . +REP C18 C13 C17 . +REP H181 C18 . . +REP C17 C18 C10 . +REP H171 C17 . . +REP C10 C17 C9 . +REP C9 C10 C8 . +REP H91 C9 . . +REP C8 C9 C7 . +REP H81 C8 . . +REP C7 C8 H71 . +REP H71 C7 . END +REP RE N1 . ADD +REP N1 C7 . ADD +REP N2 C12 . ADD +REP C10 C11 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +REP N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +REP N2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +REP O1 O(C) +REP O2 O(C) +REP O3 O(C) +REP C1 C(O) +REP C2 C(O) +REP C3 C(O) +REP C7 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +REP C8 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +REP C9 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +REP C10 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +REP C11 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +REP C12 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +REP C13 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +REP C14 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +REP C15 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +REP C16 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +REP C17 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +REP C18 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +REP H71 H(C[6a]C[6a]N[6a]) +REP H81 H(C[6a]C[6a]2) +REP H91 H(C[6a]C[6a,6a]C[6a]) +REP H141 H(C[6a]C[6a,6a]C[6a]) +REP H151 H(C[6a]C[6a]2) +REP H161 H(C[6a]C[6a]N[6a]) +REP H171 H(C[6a]C[6a,6a]C[6a]) +REP H181 H(C[6a]C[6a,6a]C[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -REP RE N1 single 2.091 0.020 2.091 0.020 -REP N2 RE single 2.092 0.020 2.092 0.020 -REP C1 RE single 2.149 0.020 2.149 0.020 -REP C2 RE single 2.150 0.020 2.150 0.020 -REP RE C3 single 2.150 0.020 2.150 0.020 -REP N1 C7 single 1.337 0.020 1.337 0.020 -REP N1 C11 double 1.337 0.020 1.337 0.020 -REP N2 C12 double 1.337 0.020 1.337 0.020 -REP C16 N2 single 1.337 0.020 1.337 0.020 -REP O1 C1 triple 1.130 0.020 1.130 0.020 -REP O2 C2 triple 1.130 0.020 1.130 0.020 -REP C3 O3 triple 1.130 0.020 1.130 0.020 -REP C7 C8 double 1.390 0.020 1.390 0.020 -REP H71 C7 single 1.082 0.013 0.975 0.010 -REP C8 C9 single 1.390 0.020 1.390 0.020 -REP H81 C8 single 1.082 0.013 0.975 0.010 -REP C9 C10 double 1.390 0.020 1.390 0.020 -REP H91 C9 single 1.082 0.013 0.975 0.010 -REP C10 C11 single 1.490 0.020 1.490 0.020 -REP C10 C17 single 1.390 0.020 1.390 0.020 -REP C11 C12 single 1.490 0.020 1.490 0.020 -REP C12 C13 single 1.490 0.020 1.490 0.020 -REP C13 C14 double 1.390 0.020 1.390 0.020 -REP C18 C13 single 1.390 0.020 1.390 0.020 -REP C14 C15 single 1.390 0.020 1.390 0.020 -REP H141 C14 single 1.082 0.013 0.975 0.010 -REP C15 C16 double 1.390 0.020 1.390 0.020 -REP H151 C15 single 1.082 0.013 0.975 0.010 -REP H161 C16 single 1.082 0.013 0.975 0.010 -REP C17 C18 double 1.390 0.020 1.390 0.020 -REP H171 C17 single 1.082 0.013 0.975 0.010 -REP H181 C18 single 1.082 0.013 0.975 0.010 +REP RE N1 SINGLE n 2.19 0.03 2.19 0.03 +REP RE N2 SINGLE n 2.19 0.03 2.19 0.03 +REP RE C1 SINGLE n 1.92 0.02 1.92 0.02 +REP RE C2 SINGLE n 1.92 0.02 1.92 0.02 +REP RE C3 SINGLE n 1.92 0.02 1.92 0.02 +REP N1 C7 DOUBLE y 1.325 0.0104 1.325 0.0104 +REP N1 C11 SINGLE y 1.358 0.0123 1.358 0.0123 +REP N2 C12 DOUBLE y 1.358 0.0123 1.358 0.0123 +REP N2 C16 SINGLE y 1.325 0.0104 1.325 0.0104 +REP O1 C1 DOUBLE n 1.220 0.0200 1.220 0.0200 +REP O2 C2 DOUBLE n 1.220 0.0200 1.220 0.0200 +REP O3 C3 DOUBLE n 1.220 0.0200 1.220 0.0200 +REP C7 C8 SINGLE y 1.402 0.0103 1.402 0.0103 +REP C8 C9 DOUBLE y 1.357 0.0130 1.357 0.0130 +REP C9 C10 SINGLE y 1.402 0.0145 1.402 0.0145 +REP C10 C11 DOUBLE y 1.411 0.0106 1.411 0.0106 +REP C10 C17 SINGLE y 1.430 0.0157 1.430 0.0157 +REP C11 C12 SINGLE y 1.445 0.0118 1.445 0.0118 +REP C12 C13 SINGLE y 1.411 0.0106 1.411 0.0106 +REP C13 C14 DOUBLE y 1.402 0.0145 1.402 0.0145 +REP C13 C18 SINGLE y 1.430 0.0157 1.430 0.0157 +REP C14 C15 SINGLE y 1.357 0.0130 1.357 0.0130 +REP C15 C16 DOUBLE y 1.402 0.0103 1.402 0.0103 +REP C17 C18 DOUBLE y 1.341 0.0158 1.341 0.0158 +REP C7 H71 SINGLE n 1.085 0.0150 0.942 0.0200 +REP C8 H81 SINGLE n 1.085 0.0150 0.941 0.0183 +REP C9 H91 SINGLE n 1.085 0.0150 0.941 0.0175 +REP C14 H141 SINGLE n 1.085 0.0150 0.941 0.0175 +REP C15 H151 SINGLE n 1.085 0.0150 0.941 0.0183 +REP C16 H161 SINGLE n 1.085 0.0150 0.942 0.0200 +REP C17 H171 SINGLE n 1.085 0.0150 0.942 0.0181 +REP C18 H181 SINGLE n 1.085 0.0150 0.942 0.0181 loop_ _chem_comp_angle.comp_id @@ -138,61 +173,61 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -REP O3 C3 RE 180.000 3.000 -REP C3 RE C1 90.000 3.000 -REP C3 RE C2 90.000 3.000 -REP C3 RE N2 180.000 3.000 -REP C3 RE N1 90.000 3.000 -REP C1 RE C2 180.000 3.000 -REP C1 RE N2 90.000 3.000 -REP C2 RE N2 90.000 3.000 -REP C1 RE N1 90.000 3.000 -REP C2 RE N1 90.000 3.000 -REP N2 RE N1 90.000 3.000 -REP RE C1 O1 180.000 3.000 -REP RE C2 O2 180.000 3.000 -REP RE N2 C16 120.000 3.000 -REP RE N2 C12 120.000 3.000 -REP C16 N2 C12 120.000 3.000 -REP N2 C16 H161 120.000 3.000 -REP N2 C16 C15 120.000 3.000 -REP H161 C16 C15 120.000 3.000 -REP C16 C15 H151 120.000 3.000 -REP C16 C15 C14 120.000 3.000 -REP H151 C15 C14 120.000 3.000 -REP C15 C14 H141 120.000 3.000 -REP C15 C14 C13 120.000 3.000 -REP H141 C14 C13 120.000 3.000 -REP C14 C13 C12 120.000 3.000 -REP C14 C13 C18 120.000 3.000 -REP C12 C13 C18 120.000 3.000 -REP C13 C12 C11 120.000 3.000 -REP C13 C12 N2 120.000 3.000 -REP C11 C12 N2 120.000 3.000 -REP C12 C11 N1 120.000 3.000 -REP C12 C11 C10 120.000 3.000 -REP N1 C11 C10 120.000 3.000 -REP C11 N1 RE 120.000 3.000 -REP C11 N1 C7 120.000 3.000 -REP RE N1 C7 120.000 3.000 -REP C13 C18 H181 120.000 3.000 -REP C13 C18 C17 120.000 3.000 -REP H181 C18 C17 120.000 3.000 -REP C18 C17 H171 120.000 3.000 -REP C18 C17 C10 120.000 3.000 -REP H171 C17 C10 120.000 3.000 -REP C17 C10 C9 120.000 3.000 -REP C17 C10 C11 120.000 3.000 -REP C9 C10 C11 120.000 3.000 -REP C10 C9 H91 120.000 3.000 -REP C10 C9 C8 120.000 3.000 -REP H91 C9 C8 120.000 3.000 -REP C9 C8 H81 120.000 3.000 -REP C9 C8 C7 120.000 3.000 -REP H81 C8 C7 120.000 3.000 -REP C8 C7 H71 120.000 3.000 -REP C8 C7 N1 120.000 3.000 -REP H71 C7 N1 120.000 3.000 +REP RE N1 C7 121.2295 5.0 +REP RE N1 C11 121.2295 5.0 +REP RE N2 C12 121.2295 5.0 +REP RE N2 C16 121.2295 5.0 +REP RE C1 O1 180.00 5.0 +REP RE C2 O2 180.00 5.0 +REP RE C3 O3 180.00 5.0 +REP C7 N1 C11 117.541 1.50 +REP C12 N2 C16 117.541 1.50 +REP N1 C7 C8 124.025 1.50 +REP N1 C7 H71 117.783 1.50 +REP C8 C7 H71 118.192 1.50 +REP C7 C8 C9 118.847 1.50 +REP C7 C8 H81 120.469 1.50 +REP C9 C8 H81 120.684 1.50 +REP C8 C9 C10 119.906 1.50 +REP C8 C9 H91 120.215 1.50 +REP C10 C9 H91 119.879 1.50 +REP C9 C10 C11 117.382 1.50 +REP C9 C10 C17 122.953 1.50 +REP C11 C10 C17 119.665 1.50 +REP N1 C11 C10 122.294 1.50 +REP N1 C11 C12 118.538 1.50 +REP C10 C11 C12 119.168 1.50 +REP N2 C12 C11 118.538 1.50 +REP N2 C12 C13 122.294 1.50 +REP C11 C12 C13 119.168 1.50 +REP C12 C13 C14 117.382 1.50 +REP C12 C13 C18 119.665 1.50 +REP C14 C13 C18 122.953 1.50 +REP C13 C14 C15 119.906 1.50 +REP C13 C14 H141 119.879 1.50 +REP C15 C14 H141 120.215 1.50 +REP C14 C15 C16 118.847 1.50 +REP C14 C15 H151 120.684 1.50 +REP C16 C15 H151 120.469 1.50 +REP N2 C16 C15 124.025 1.50 +REP N2 C16 H161 117.783 1.50 +REP C15 C16 H161 118.192 1.50 +REP C10 C17 C18 121.167 1.50 +REP C10 C17 H171 119.198 1.50 +REP C18 C17 H171 119.635 1.50 +REP C13 C18 C17 121.167 1.50 +REP C13 C18 H181 119.198 1.50 +REP C17 C18 H181 119.635 1.50 +REP N1 RE N2 81.5 4.58 +REP N1 RE C2 174.28 2.88 +REP N1 RE C3 95.01 3.19 +REP N1 RE C1 95.01 3.19 +REP N2 RE C2 95.01 3.19 +REP N2 RE C3 174.28 2.88 +REP N2 RE C1 95.01 3.19 +REP C2 RE C3 88.36 1.72 +REP C2 RE C1 88.36 1.72 +REP C3 RE C1 88.36 1.72 loop_ _chem_comp_tor.comp_id @@ -204,68 +239,102 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -REP var_1 O3 C3 RE N2 180.000 20.000 1 -REP var_2 C11 N1 RE N2 0.000 20.000 1 -REP var_3 O1 C1 RE C3 180.000 20.000 1 -REP var_4 O2 C2 RE C3 180.000 20.000 1 -REP var_5 C12 N2 RE N1 0.000 20.000 1 -REP CONST_1 RE N2 C12 C13 180.000 0.000 0 -REP CONST_2 RE N2 C16 C15 180.000 0.000 0 -REP CONST_3 N2 C16 C15 C14 0.000 0.000 0 -REP CONST_4 C16 C15 C14 C13 0.000 0.000 0 -REP CONST_5 C15 C14 C13 C18 180.000 0.000 0 -REP CONST_6 C14 C13 C12 C11 180.000 0.000 0 -REP CONST_7 C13 C12 C11 N1 180.000 0.000 0 -REP CONST_8 C12 C11 N1 RE 0.000 0.000 0 -REP CONST_9 C11 N1 C7 C8 0.000 0.000 0 -REP CONST_10 C14 C13 C18 C17 180.000 0.000 0 -REP CONST_11 C13 C18 C17 C10 0.000 0.000 0 -REP CONST_12 C18 C17 C10 C9 180.000 0.000 0 -REP CONST_13 C17 C10 C11 C12 0.000 0.000 0 -REP CONST_14 C17 C10 C9 C8 180.000 0.000 0 -REP CONST_15 C10 C9 C8 C7 0.000 0.000 0 -REP CONST_16 C9 C8 C7 N1 0.000 0.000 0 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -REP chir_01 RE C3 N2 C1 cross4 N1 C2 . . . +REP const_0 C10 C11 N1 C7 0.000 0.0 1 +REP const_1 C8 C7 N1 C11 0.000 0.0 1 +REP const_2 C11 C10 C9 C8 0.000 0.0 1 +REP const_3 C9 C10 C11 N1 0.000 0.0 1 +REP const_4 C9 C10 C17 C18 180.000 0.0 1 +REP const_5 N1 C11 C12 N2 0.000 0.0 1 +REP const_6 N2 C12 C13 C14 0.000 0.0 1 +REP const_7 C12 C13 C14 C15 0.000 0.0 1 +REP const_8 C12 C13 C18 C17 0.000 0.0 1 +REP const_9 C13 C14 C15 C16 0.000 0.0 1 +REP const_10 C14 C15 C16 N2 0.000 0.0 1 +REP const_11 C10 C17 C18 C13 0.000 0.0 1 +REP const_12 C11 C12 N2 C16 180.000 0.0 1 +REP const_13 C15 C16 N2 C12 0.000 0.0 1 +REP const_14 N1 C7 C8 C9 0.000 0.0 1 +REP const_15 C7 C8 C9 C10 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -REP plan-1 N1 0.020 -REP plan-1 RE 0.020 -REP plan-1 C7 0.020 -REP plan-1 C11 0.020 -REP plan-1 C8 0.020 -REP plan-1 C9 0.020 -REP plan-1 H71 0.020 -REP plan-1 H81 0.020 -REP plan-1 C10 0.020 -REP plan-1 H91 0.020 -REP plan-1 C17 0.020 -REP plan-1 C12 0.020 -REP plan-1 C13 0.020 -REP plan-1 C18 0.020 -REP plan-1 N2 0.020 -REP plan-1 C14 0.020 -REP plan-1 C15 0.020 -REP plan-1 H141 0.020 -REP plan-1 C16 0.020 -REP plan-1 H151 0.020 -REP plan-1 H161 0.020 -REP plan-1 H171 0.020 -REP plan-1 H181 0.020 +REP plan-4 RE 0.060 +REP plan-4 N1 0.060 +REP plan-4 C7 0.060 +REP plan-4 C11 0.060 +REP plan-5 RE 0.060 +REP plan-5 N2 0.060 +REP plan-5 C12 0.060 +REP plan-5 C16 0.060 +REP plan-1 C10 0.020 +REP plan-1 C11 0.020 +REP plan-1 C12 0.020 +REP plan-1 C17 0.020 +REP plan-1 C7 0.020 +REP plan-1 C8 0.020 +REP plan-1 C9 0.020 +REP plan-1 H71 0.020 +REP plan-1 H81 0.020 +REP plan-1 H91 0.020 +REP plan-1 N1 0.020 +REP plan-2 C10 0.020 +REP plan-2 C11 0.020 +REP plan-2 C12 0.020 +REP plan-2 C13 0.020 +REP plan-2 C14 0.020 +REP plan-2 C17 0.020 +REP plan-2 C18 0.020 +REP plan-2 C9 0.020 +REP plan-2 H171 0.020 +REP plan-2 H181 0.020 +REP plan-2 N1 0.020 +REP plan-2 N2 0.020 +REP plan-3 C11 0.020 +REP plan-3 C12 0.020 +REP plan-3 C13 0.020 +REP plan-3 C14 0.020 +REP plan-3 C15 0.020 +REP plan-3 C16 0.020 +REP plan-3 C18 0.020 +REP plan-3 H141 0.020 +REP plan-3 H151 0.020 +REP plan-3 H161 0.020 +REP plan-3 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +REP ring-1 N1 YES +REP ring-1 C7 YES +REP ring-1 C8 YES +REP ring-1 C9 YES +REP ring-1 C10 YES +REP ring-1 C11 YES +REP ring-2 C10 YES +REP ring-2 C11 YES +REP ring-2 C12 YES +REP ring-2 C13 YES +REP ring-2 C17 YES +REP ring-2 C18 YES +REP ring-3 N2 YES +REP ring-3 C12 YES +REP ring-3 C13 YES +REP ring-3 C14 YES +REP ring-3 C15 YES +REP ring-3 C16 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +REP acedrg 311 'dictionary generator' +REP 'acedrg_database' 12 'data source' +REP rdkit 2019.09.1 'Chemoinformatics tool' +REP servalcat 0.4.93 'optimization tool' +REP metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/REQ.cif b/r/REQ.cif index 9aabc14ea..4b88865d9 100644 --- a/r/REQ.cif +++ b/r/REQ.cif @@ -7,62 +7,54 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -REQ REQ '(4,7-DIMETHYL-1,10-PHENANTHROLINE-KA' NON-POLYMER 44 23 . +REQ REQ "(1,10 PHENANTHROLINE)-(TRI-CARBON MONOXIDE) RHENIUM (I)" NON-POLYMER 34 22 . data_comp_REQ loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -REQ O3 O OH1 0.000 0.000 0.000 0.000 -REQ HO3 H H 0.000 -0.546 0.158 0.755 -REQ C3 C CH2 0.000 0.816 -0.660 0.361 -REQ H31 H H 0.000 0.200 -1.197 -0.364 -REQ H32 H H 0.000 0.200 -0.368 1.214 -REQ RE RE RE 1.000 2.251 -1.804 0.962 -REQ C1 C CH2 0.000 3.283 -0.168 1.217 -REQ H11 H H 0.000 2.654 -0.360 2.089 -REQ H12 H H 0.000 2.654 -0.063 0.331 -REQ O1 O OH1 0.000 3.889 0.813 1.383 -REQ HO1 H H 0.000 4.032 0.879 2.318 -REQ C2 C CH2 0.000 2.817 -1.878 -0.884 -REQ H21 H H 0.000 3.261 -2.721 -0.351 -REQ H22 H H 0.000 3.176 -0.943 -0.449 -REQ O2 O OH1 0.000 3.114 -1.925 -1.986 -REQ HO2 H H 0.000 3.840 -2.533 -2.031 -REQ N2 N NR6 0.000 3.842 -3.030 1.788 -REQ C16 C CR16 0.000 4.408 -3.029 3.020 -REQ H16 H H 0.000 4.033 -2.332 3.759 -REQ C15 C CR16 0.000 5.468 -3.899 3.386 -REQ H15 H H 0.000 5.889 -3.865 4.384 -REQ C14 C CR6 0.000 5.959 -4.794 2.442 -REQ C20 C CH3 0.000 7.059 -5.677 2.850 -REQ H203 H H 0.000 7.932 -5.405 2.323 -REQ H202 H H 0.000 7.218 -5.572 3.889 -REQ H201 H H 0.000 6.799 -6.676 2.626 -REQ C13 C CR66 0.000 5.409 -4.845 1.127 -REQ C12 C CR66 0.000 4.335 -3.933 0.844 -REQ C11 C CR66 0.000 3.718 -3.912 -0.470 -REQ N1 N NR6 0.000 2.685 -3.012 -0.672 -REQ C18 C CR16 0.000 5.853 -5.744 0.056 -REQ H18 H H 0.000 6.658 -6.441 0.252 -REQ C17 C CR16 0.000 5.278 -5.726 -1.183 -REQ H17 H H 0.000 5.640 -6.406 -1.944 -REQ C10 C CR66 0.000 4.177 -4.804 -1.511 -REQ C9 C CR6 0.000 3.503 -4.697 -2.789 -REQ C19 C CH3 0.000 3.904 -5.520 -3.932 -REQ H193 H H 0.000 4.321 -4.896 -4.675 -REQ H192 H H 0.000 4.621 -6.227 -3.612 -REQ H191 H H 0.000 3.054 -6.016 -4.313 -REQ C8 C CR16 0.000 2.487 -3.802 -2.970 -REQ H8 H H 0.000 1.988 -3.731 -3.929 -REQ C7 C CR16 0.000 2.092 -2.967 -1.893 -REQ H7 H H 0.000 1.283 -2.265 -2.051 +REQ RE RE RE RE 6.00 9.759 -6.122 15.468 +REQ N1 N1 N NRD6 1 8.897 -4.226 16.162 +REQ N2 N2 N NRD6 1 10.773 -5.760 17.382 +REQ O1 O1 O O 0 11.996 -4.768 13.730 +REQ O2 O2 O O 0 11.070 -8.901 14.818 +REQ O3 O3 O O 0 8.047 -6.430 12.854 +REQ C1 C1 C C -2 11.127 -5.294 14.406 +REQ C2 C2 C C -2 10.561 -7.822 15.071 +REQ C3 C3 C C -2 8.712 -6.311 13.869 +REQ C7 C7 C CR16 0 7.981 -3.480 15.561 +REQ C8 C8 C CR16 0 7.482 -2.277 16.080 +REQ C9 C9 C CR6 0 7.946 -1.816 17.288 +REQ C10 C10 C CR66 0 8.950 -2.603 17.972 +REQ C11 C11 C CR66 0 9.383 -3.800 17.356 +REQ C12 C12 C CR66 0 10.385 -4.619 18.007 +REQ C13 C13 C CR66 0 10.919 -4.213 19.252 +REQ C14 C14 C CR6 0 11.918 -5.060 19.867 +REQ C15 C15 C CR16 0 12.283 -6.208 19.206 +REQ C16 C16 C CR16 0 11.689 -6.513 17.973 +REQ C17 C17 C CR16 0 9.519 -2.229 19.237 +REQ C18 C18 C CR16 0 10.449 -2.990 19.843 +REQ C19 C19 C CH3 0 7.407 -0.520 17.842 +REQ C20 C20 C CH3 0 12.559 -4.736 21.195 +REQ H10 H10 H H 0 7.644 -3.778 14.728 +REQ H11 H11 H H 0 6.828 -1.787 15.609 +REQ H12 H12 H H 0 12.931 -6.781 19.581 +REQ H13 H13 H H 0 11.958 -7.309 17.536 +REQ H14 H14 H H 0 9.240 -1.439 19.657 +REQ H15 H15 H H 0 10.795 -2.709 20.666 +REQ H16 H16 H H 0 7.079 -0.659 18.744 +REQ H17 H17 H H 0 6.678 -0.191 17.291 +REQ H18 H18 H H 0 8.113 0.145 17.862 +REQ H19 H19 H H 0 12.934 -3.842 21.170 +REQ H20 H20 H H 0 13.269 -5.368 21.394 +REQ H21 H21 H H 0 11.892 -4.778 21.898 loop_ _chem_comp_tree.comp_id @@ -70,111 +62,142 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -REQ O3 n/a C3 START -REQ HO3 O3 . . -REQ C3 O3 RE . -REQ H31 C3 . . -REQ H32 C3 . . -REQ RE C3 N2 . -REQ C1 RE O1 . -REQ H11 C1 . . -REQ H12 C1 . . -REQ O1 C1 HO1 . -REQ HO1 O1 . . -REQ C2 RE O2 . -REQ H21 C2 . . -REQ H22 C2 . . -REQ O2 C2 HO2 . -REQ HO2 O2 . . -REQ N2 RE C16 . -REQ C16 N2 C15 . -REQ H16 C16 . . -REQ C15 C16 C14 . -REQ H15 C15 . . -REQ C14 C15 C13 . -REQ C20 C14 H201 . -REQ H203 C20 . . -REQ H202 C20 . . -REQ H201 C20 . . -REQ C13 C14 C18 . -REQ C12 C13 C11 . -REQ C11 C12 N1 . -REQ N1 C11 . . -REQ C18 C13 C17 . -REQ H18 C18 . . -REQ C17 C18 C10 . -REQ H17 C17 . . -REQ C10 C17 C9 . -REQ C9 C10 C8 . -REQ C19 C9 H191 . -REQ H193 C19 . . -REQ H192 C19 . . -REQ H191 C19 . . -REQ C8 C9 C7 . -REQ H8 C8 . . -REQ C7 C8 H7 . -REQ H7 C7 . END -REQ RE N1 . ADD -REQ N1 C7 . ADD -REQ N2 C12 . ADD -REQ C10 C11 . ADD +REQ O3 n/a C3 START +REQ HO3 O3 . . +REQ C3 O3 RE . +REQ H31 C3 . . +REQ H32 C3 . . +REQ RE C3 N2 . +REQ C1 RE O1 . +REQ H11 C1 . . +REQ H12 C1 . . +REQ O1 C1 HO1 . +REQ HO1 O1 . . +REQ C2 RE O2 . +REQ H21 C2 . . +REQ H22 C2 . . +REQ O2 C2 HO2 . +REQ HO2 O2 . . +REQ N2 RE C16 . +REQ C16 N2 C15 . +REQ H16 C16 . . +REQ C15 C16 C14 . +REQ H15 C15 . . +REQ C14 C15 C13 . +REQ C20 C14 H201 . +REQ H203 C20 . . +REQ H202 C20 . . +REQ H201 C20 . . +REQ C13 C14 C18 . +REQ C12 C13 C11 . +REQ C11 C12 N1 . +REQ N1 C11 . . +REQ C18 C13 C17 . +REQ H18 C18 . . +REQ C17 C18 C10 . +REQ H17 C17 . . +REQ C10 C17 C9 . +REQ C9 C10 C8 . +REQ C19 C9 H191 . +REQ H193 C19 . . +REQ H192 C19 . . +REQ H191 C19 . . +REQ C8 C9 C7 . +REQ H8 C8 . . +REQ C7 C8 H7 . +REQ H7 C7 . END +REQ RE N1 . ADD +REQ N1 C7 . ADD +REQ N2 C12 . ADD +REQ C10 C11 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +REQ N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +REQ N2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +REQ O1 O(C) +REQ O2 O(C) +REQ O3 O(C) +REQ C1 C(O) +REQ C2 C(O) +REQ C3 C(O) +REQ C7 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|C<4>,2|C<3>} +REQ C8 C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]H)(H){2|C<3>} +REQ C9 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CH3){1|N<2>,2|C<3>,2|H<1>} +REQ C10 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +REQ C11 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){1|C<4>,2|H<1>,4|C<3>} +REQ C12 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){1|C<4>,2|H<1>,4|C<3>} +REQ C13 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +REQ C14 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CH3){1|N<2>,2|C<3>,2|H<1>} +REQ C15 C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]H)(H){2|C<3>} +REQ C16 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|C<4>,2|C<3>} +REQ C17 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|C<4>,1|N<2>,3|C<3>} +REQ C18 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|C<4>,1|N<2>,3|C<3>} +REQ C19 C(C[6a]C[6a,6a]C[6a])(H)3 +REQ C20 C(C[6a]C[6a,6a]C[6a])(H)3 +REQ H10 H(C[6a]C[6a]N[6a]) +REQ H11 H(C[6a]C[6a]2) +REQ H12 H(C[6a]C[6a]2) +REQ H13 H(C[6a]C[6a]N[6a]) +REQ H14 H(C[6a]C[6a,6a]C[6a]) +REQ H15 H(C[6a]C[6a,6a]C[6a]) +REQ H16 H(CC[6a]HH) +REQ H17 H(CC[6a]HH) +REQ H18 H(CC[6a]HH) +REQ H19 H(CC[6a]HH) +REQ H20 H(CC[6a]HH) +REQ H21 H(CC[6a]HH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -REQ C1 RE single 1.951 0.020 1.951 0.020 -REQ RE C3 single 1.931 0.020 1.931 0.020 -REQ RE N1 single 2.160 0.020 2.160 0.020 -REQ N2 RE single 2.172 0.020 2.172 0.020 -REQ C2 RE single 1.932 0.020 1.932 0.020 -REQ N1 C7 double 1.337 0.020 1.337 0.020 -REQ N1 C11 single 1.410 0.020 1.410 0.020 -REQ N2 C12 double 1.337 0.020 1.337 0.020 -REQ C16 N2 single 1.337 0.020 1.337 0.020 -REQ O1 C1 single 1.432 0.020 1.432 0.020 -REQ HO1 O1 single 0.970 0.012 0.839 0.014 -REQ O2 C2 single 1.432 0.020 1.432 0.020 -REQ HO2 O2 single 0.970 0.012 0.839 0.014 -REQ C3 O3 single 1.432 0.020 1.432 0.020 -REQ HO3 O3 single 0.970 0.012 0.839 0.014 -REQ H11 C1 single 1.089 0.010 0.989 0.005 -REQ H12 C1 single 1.089 0.010 0.989 0.005 -REQ H21 C2 single 1.089 0.010 0.989 0.005 -REQ H22 C2 single 1.089 0.010 0.989 0.005 -REQ H31 C3 single 1.089 0.010 0.989 0.005 -REQ H32 C3 single 1.089 0.010 0.989 0.005 -REQ C7 C8 single 1.390 0.020 1.390 0.020 -REQ H7 C7 single 1.082 0.013 0.975 0.010 -REQ C8 C9 double 1.390 0.020 1.390 0.020 -REQ H8 C8 single 1.082 0.013 0.975 0.010 -REQ C19 C9 single 1.506 0.020 1.506 0.020 -REQ C9 C10 single 1.490 0.020 1.490 0.020 -REQ C10 C11 double 1.490 0.020 1.490 0.020 -REQ C10 C17 single 1.390 0.020 1.390 0.020 -REQ C11 C12 single 1.490 0.020 1.490 0.020 -REQ C12 C13 single 1.490 0.020 1.490 0.020 -REQ C18 C13 single 1.390 0.020 1.390 0.020 -REQ C13 C14 double 1.490 0.020 1.490 0.020 -REQ C14 C15 single 1.390 0.020 1.390 0.020 -REQ C20 C14 single 1.506 0.020 1.506 0.020 -REQ C15 C16 double 1.390 0.020 1.390 0.020 -REQ H15 C15 single 1.082 0.013 0.975 0.010 -REQ H16 C16 single 1.082 0.013 0.975 0.010 -REQ C17 C18 double 1.390 0.020 1.390 0.020 -REQ H17 C17 single 1.082 0.013 0.975 0.010 -REQ H18 C18 single 1.082 0.013 0.975 0.010 -REQ H191 C19 single 1.089 0.010 0.989 0.005 -REQ H192 C19 single 1.089 0.010 0.989 0.005 -REQ H193 C19 single 1.089 0.010 0.989 0.005 -REQ H201 C20 single 1.089 0.010 0.989 0.005 -REQ H202 C20 single 1.089 0.010 0.989 0.005 -REQ H203 C20 single 1.089 0.010 0.989 0.005 +REQ C3 RE SINGLE n 1.92 0.02 1.92 0.02 +REQ C1 RE SINGLE n 1.92 0.02 1.92 0.02 +REQ C2 RE SINGLE n 1.92 0.02 1.92 0.02 +REQ RE N1 SINGLE n 2.19 0.03 2.19 0.03 +REQ RE N2 SINGLE n 2.19 0.03 2.19 0.03 +REQ O3 C3 DOUBLE n 1.220 0.0200 1.220 0.0200 +REQ O1 C1 DOUBLE n 1.220 0.0200 1.220 0.0200 +REQ O2 C2 DOUBLE n 1.220 0.0200 1.220 0.0200 +REQ C7 C8 SINGLE y 1.403 0.0100 1.403 0.0100 +REQ N1 C7 DOUBLE y 1.325 0.0103 1.325 0.0103 +REQ C8 C9 DOUBLE y 1.372 0.0152 1.372 0.0152 +REQ N1 C11 SINGLE y 1.357 0.0117 1.357 0.0117 +REQ C9 C19 SINGLE n 1.501 0.0141 1.501 0.0141 +REQ C9 C10 SINGLE y 1.436 0.0150 1.436 0.0150 +REQ C10 C11 DOUBLE y 1.413 0.0100 1.413 0.0100 +REQ C11 C12 SINGLE y 1.447 0.0120 1.447 0.0120 +REQ N2 C16 SINGLE y 1.325 0.0103 1.325 0.0103 +REQ N2 C12 DOUBLE y 1.357 0.0117 1.357 0.0117 +REQ C10 C17 SINGLE y 1.434 0.0100 1.434 0.0100 +REQ C15 C16 DOUBLE y 1.403 0.0100 1.403 0.0100 +REQ C12 C13 SINGLE y 1.413 0.0100 1.413 0.0100 +REQ C14 C15 SINGLE y 1.372 0.0152 1.372 0.0152 +REQ C17 C18 DOUBLE y 1.347 0.0124 1.347 0.0124 +REQ C13 C18 SINGLE y 1.434 0.0100 1.434 0.0100 +REQ C13 C14 DOUBLE y 1.436 0.0150 1.436 0.0150 +REQ C14 C20 SINGLE n 1.501 0.0141 1.501 0.0141 +REQ C7 H10 SINGLE n 1.085 0.0150 0.948 0.0194 +REQ C8 H11 SINGLE n 1.085 0.0150 0.943 0.0169 +REQ C15 H12 SINGLE n 1.085 0.0150 0.943 0.0169 +REQ C16 H13 SINGLE n 1.085 0.0150 0.948 0.0194 +REQ C17 H14 SINGLE n 1.085 0.0150 0.937 0.0105 +REQ C18 H15 SINGLE n 1.085 0.0150 0.937 0.0105 +REQ C19 H16 SINGLE n 1.092 0.0100 0.970 0.0185 +REQ C19 H17 SINGLE n 1.092 0.0100 0.970 0.0185 +REQ C19 H18 SINGLE n 1.092 0.0100 0.970 0.0185 +REQ C20 H19 SINGLE n 1.092 0.0100 0.970 0.0185 +REQ C20 H20 SINGLE n 1.092 0.0100 0.970 0.0185 +REQ C20 H21 SINGLE n 1.092 0.0100 0.970 0.0185 loop_ _chem_comp_angle.comp_id @@ -183,91 +206,73 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -REQ HO3 O3 C3 109.470 3.000 -REQ O3 C3 H31 109.470 3.000 -REQ O3 C3 H32 109.470 3.000 -REQ O3 C3 RE 109.500 3.000 -REQ H31 C3 H32 107.900 3.000 -REQ H31 C3 RE 109.500 3.000 -REQ H32 C3 RE 109.500 3.000 -REQ C3 RE C1 90.000 3.000 -REQ C3 RE C2 90.000 3.000 -REQ C3 RE N2 180.000 3.000 -REQ C3 RE N1 90.000 3.000 -REQ C1 RE C2 90.000 3.000 -REQ C1 RE N2 90.000 3.000 -REQ C2 RE N2 90.000 3.000 -REQ C1 RE N1 90.000 3.000 -REQ C2 RE N1 180.000 3.000 -REQ N2 RE N1 90.000 3.000 -REQ RE C1 H11 109.500 3.000 -REQ RE C1 H12 109.500 3.000 -REQ RE C1 O1 109.500 3.000 -REQ H11 C1 H12 107.900 3.000 -REQ H11 C1 O1 109.470 3.000 -REQ H12 C1 O1 109.470 3.000 -REQ C1 O1 HO1 109.470 3.000 -REQ RE C2 H21 109.500 3.000 -REQ RE C2 H22 109.500 3.000 -REQ RE C2 O2 109.500 3.000 -REQ H21 C2 H22 107.900 3.000 -REQ H21 C2 O2 109.470 3.000 -REQ H22 C2 O2 109.470 3.000 -REQ C2 O2 HO2 109.470 3.000 -REQ RE N2 C16 120.000 3.000 -REQ RE N2 C12 120.000 3.000 -REQ C16 N2 C12 120.000 3.000 -REQ N2 C16 H16 120.000 3.000 -REQ N2 C16 C15 120.000 3.000 -REQ H16 C16 C15 120.000 3.000 -REQ C16 C15 H15 120.000 3.000 -REQ C16 C15 C14 120.000 3.000 -REQ H15 C15 C14 120.000 3.000 -REQ C15 C14 C20 120.000 3.000 -REQ C15 C14 C13 120.000 3.000 -REQ C20 C14 C13 120.000 3.000 -REQ C14 C20 H203 109.470 3.000 -REQ C14 C20 H202 109.470 3.000 -REQ C14 C20 H201 109.470 3.000 -REQ H203 C20 H202 109.470 3.000 -REQ H203 C20 H201 109.470 3.000 -REQ H202 C20 H201 109.470 3.000 -REQ C14 C13 C12 120.000 3.000 -REQ C14 C13 C18 120.000 3.000 -REQ C12 C13 C18 120.000 3.000 -REQ C13 C12 C11 120.000 3.000 -REQ C13 C12 N2 120.000 3.000 -REQ C11 C12 N2 120.000 3.000 -REQ C12 C11 N1 120.000 3.000 -REQ C12 C11 C10 120.000 3.000 -REQ N1 C11 C10 120.000 3.000 -REQ C11 N1 RE 120.000 3.000 -REQ C11 N1 C7 120.000 3.000 -REQ RE N1 C7 120.000 3.000 -REQ C13 C18 H18 120.000 3.000 -REQ C13 C18 C17 120.000 3.000 -REQ H18 C18 C17 120.000 3.000 -REQ C18 C17 H17 120.000 3.000 -REQ C18 C17 C10 120.000 3.000 -REQ H17 C17 C10 120.000 3.000 -REQ C17 C10 C9 120.000 3.000 -REQ C17 C10 C11 120.000 3.000 -REQ C9 C10 C11 120.000 3.000 -REQ C10 C9 C19 120.000 3.000 -REQ C10 C9 C8 120.000 3.000 -REQ C19 C9 C8 120.000 3.000 -REQ C9 C19 H193 109.470 3.000 -REQ C9 C19 H192 109.470 3.000 -REQ C9 C19 H191 109.470 3.000 -REQ H193 C19 H192 109.470 3.000 -REQ H193 C19 H191 109.470 3.000 -REQ H192 C19 H191 109.470 3.000 -REQ C9 C8 H8 120.000 3.000 -REQ C9 C8 C7 120.000 3.000 -REQ H8 C8 C7 120.000 3.000 -REQ C8 C7 H7 120.000 3.000 -REQ C8 C7 N1 120.000 3.000 -REQ H7 C7 N1 120.000 3.000 +REQ RE C3 O3 180.00 5.0 +REQ RE C1 O1 180.00 5.0 +REQ RE C2 O2 180.00 5.0 +REQ RE N1 C7 121.4410 5.0 +REQ RE N1 C11 121.4410 5.0 +REQ RE N2 C16 121.4410 5.0 +REQ RE N2 C12 121.4410 5.0 +REQ C7 N1 C11 117.118 1.50 +REQ C16 N2 C12 117.118 1.50 +REQ C8 C7 N1 124.049 1.50 +REQ C8 C7 H10 118.133 1.50 +REQ N1 C7 H10 117.817 1.50 +REQ C7 C8 C9 119.498 1.50 +REQ C7 C8 H11 120.699 1.50 +REQ C9 C8 H11 119.803 1.50 +REQ C8 C9 C19 119.895 3.00 +REQ C8 C9 C10 118.661 1.50 +REQ C19 C9 C10 121.444 1.50 +REQ C9 C10 C11 118.730 1.93 +REQ C9 C10 C17 121.707 1.50 +REQ C11 C10 C17 119.563 1.50 +REQ N1 C11 C10 121.943 1.50 +REQ N1 C11 C12 119.067 1.50 +REQ C10 C11 C12 118.990 1.50 +REQ C11 C12 N2 119.067 1.50 +REQ C11 C12 C13 118.990 1.50 +REQ N2 C12 C13 121.943 1.50 +REQ C12 C13 C18 119.563 1.50 +REQ C12 C13 C14 118.730 1.93 +REQ C18 C13 C14 121.707 1.50 +REQ C15 C14 C13 118.661 1.50 +REQ C15 C14 C20 119.895 3.00 +REQ C13 C14 C20 121.444 1.50 +REQ C16 C15 C14 119.498 1.50 +REQ C16 C15 H12 120.699 1.50 +REQ C14 C15 H12 119.803 1.50 +REQ N2 C16 C15 124.049 1.50 +REQ N2 C16 H13 117.817 1.50 +REQ C15 C16 H13 118.133 1.50 +REQ C10 C17 C18 121.447 1.50 +REQ C10 C17 H14 119.047 1.50 +REQ C18 C17 H14 119.506 1.50 +REQ C17 C18 C13 121.447 1.50 +REQ C17 C18 H15 119.506 1.50 +REQ C13 C18 H15 119.047 1.50 +REQ C9 C19 H16 109.753 1.50 +REQ C9 C19 H17 109.753 1.50 +REQ C9 C19 H18 109.753 1.50 +REQ H16 C19 H17 109.207 2.17 +REQ H16 C19 H18 109.207 2.17 +REQ H17 C19 H18 109.207 2.17 +REQ C14 C20 H19 109.753 1.50 +REQ C14 C20 H20 109.753 1.50 +REQ C14 C20 H21 109.753 1.50 +REQ H19 C20 H20 109.207 2.17 +REQ H19 C20 H21 109.207 2.17 +REQ H20 C20 H21 109.207 2.17 +REQ N1 RE N2 81.5 4.58 +REQ N1 RE C1 95.01 3.19 +REQ N1 RE C2 174.28 2.88 +REQ N1 RE C3 95.01 3.19 +REQ N2 RE C1 95.01 3.19 +REQ N2 RE C2 95.01 3.19 +REQ N2 RE C3 174.28 2.88 +REQ C1 RE C2 88.36 1.72 +REQ C1 RE C3 88.36 1.72 +REQ C2 RE C3 88.36 1.72 loop_ _chem_comp_tor.comp_id @@ -279,73 +284,104 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -REQ var_1 HO3 O3 C3 RE -169.938 20.000 1 -REQ var_2 O3 C3 RE C1 0.000 20.000 1 -REQ var_3 C11 N1 RE N2 0.000 20.000 1 -REQ var_4 H11 C1 RE C3 0.000 20.000 1 -REQ var_5 RE C1 O1 HO1 46.379 20.000 1 -REQ var_6 H21 C2 RE C3 0.000 20.000 1 -REQ var_7 RE C2 O2 HO2 -135.553 20.000 1 -REQ var_8 C12 N2 RE N1 0.000 20.000 1 -REQ CONST_1 RE N2 C12 C13 180.000 0.000 0 -REQ CONST_2 RE N2 C16 C15 180.000 0.000 0 -REQ CONST_3 N2 C16 C15 C14 0.000 0.000 0 -REQ CONST_4 C16 C15 C14 C13 0.000 0.000 0 -REQ var_9 C15 C14 C20 H201 128.017 20.000 1 -REQ CONST_5 C15 C14 C13 C18 180.000 0.000 0 -REQ CONST_6 C14 C13 C12 C11 180.000 0.000 0 -REQ CONST_7 C13 C12 C11 N1 180.000 0.000 0 -REQ CONST_8 C12 C11 N1 RE 0.000 0.000 0 -REQ CONST_9 C11 N1 C7 C8 0.000 0.000 0 -REQ CONST_10 C14 C13 C18 C17 180.000 0.000 0 -REQ CONST_11 C13 C18 C17 C10 0.000 0.000 0 -REQ CONST_12 C18 C17 C10 C9 180.000 0.000 0 -REQ CONST_13 C17 C10 C11 C12 0.000 0.000 0 -REQ CONST_14 C17 C10 C9 C8 180.000 0.000 0 -REQ var_10 C10 C9 C19 H191 127.288 20.000 1 -REQ CONST_15 C10 C9 C8 C7 0.000 0.000 0 -REQ CONST_16 C9 C8 C7 N1 0.000 0.000 0 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -REQ chir_01 RE C3 N2 C1 cross4 C2 . N1 . . +REQ const_0 C10 C11 N1 C7 0.000 0.0 1 +REQ const_1 C8 C7 N1 C11 0.000 0.0 1 +REQ const_2 C11 C10 C9 C19 180.000 0.0 1 +REQ sp2_sp3_1 C8 C9 C19 H16 150.000 20.0 6 +REQ const_3 C9 C10 C11 N1 0.000 0.0 1 +REQ const_4 C9 C10 C17 C18 180.000 0.0 1 +REQ const_5 N1 C11 C12 N2 0.000 0.0 1 +REQ const_6 C11 C12 C13 C18 0.000 0.0 1 +REQ const_7 C12 C13 C14 C20 180.000 0.0 1 +REQ const_8 C12 C13 C18 C17 0.000 0.0 1 +REQ const_9 C20 C14 C15 C16 180.000 0.0 1 +REQ sp2_sp3_2 C15 C14 C20 H19 150.000 20.0 6 +REQ const_10 C14 C15 C16 N2 0.000 0.0 1 +REQ const_11 C10 C17 C18 C13 0.000 0.0 1 +REQ const_12 C11 C12 N2 C16 180.000 0.0 1 +REQ const_13 C15 C16 N2 C12 0.000 0.0 1 +REQ const_14 N1 C7 C8 C9 0.000 0.0 1 +REQ const_15 C7 C8 C9 C19 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -REQ plan-1 N1 0.020 -REQ plan-1 RE 0.020 -REQ plan-1 C7 0.020 -REQ plan-1 C11 0.020 -REQ plan-1 C8 0.020 -REQ plan-1 C9 0.020 -REQ plan-1 H7 0.020 -REQ plan-1 H8 0.020 +REQ plan-4 RE 0.060 +REQ plan-4 N1 0.060 +REQ plan-4 C7 0.060 +REQ plan-4 C11 0.060 +REQ plan-5 RE 0.060 +REQ plan-5 N2 0.060 +REQ plan-5 C16 0.060 +REQ plan-5 C12 0.060 REQ plan-1 C10 0.020 -REQ plan-1 C19 0.020 -REQ plan-1 C17 0.020 +REQ plan-1 C11 0.020 REQ plan-1 C12 0.020 -REQ plan-1 C13 0.020 -REQ plan-1 C18 0.020 -REQ plan-1 N2 0.020 -REQ plan-1 C14 0.020 -REQ plan-1 C15 0.020 -REQ plan-1 C20 0.020 -REQ plan-1 C16 0.020 -REQ plan-1 H15 0.020 -REQ plan-1 H16 0.020 -REQ plan-1 H17 0.020 -REQ plan-1 H18 0.020 +REQ plan-1 C17 0.020 +REQ plan-1 C19 0.020 +REQ plan-1 C7 0.020 +REQ plan-1 C8 0.020 +REQ plan-1 C9 0.020 +REQ plan-1 H10 0.020 +REQ plan-1 H11 0.020 +REQ plan-1 N1 0.020 +REQ plan-2 C10 0.020 +REQ plan-2 C11 0.020 +REQ plan-2 C12 0.020 +REQ plan-2 C13 0.020 +REQ plan-2 C14 0.020 +REQ plan-2 C17 0.020 +REQ plan-2 C18 0.020 +REQ plan-2 C9 0.020 +REQ plan-2 H14 0.020 +REQ plan-2 H15 0.020 +REQ plan-2 N1 0.020 +REQ plan-2 N2 0.020 +REQ plan-3 C11 0.020 +REQ plan-3 C12 0.020 +REQ plan-3 C13 0.020 +REQ plan-3 C14 0.020 +REQ plan-3 C15 0.020 +REQ plan-3 C16 0.020 +REQ plan-3 C18 0.020 +REQ plan-3 C20 0.020 +REQ plan-3 H12 0.020 +REQ plan-3 H13 0.020 +REQ plan-3 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +REQ ring-1 N1 YES +REQ ring-1 C7 YES +REQ ring-1 C8 YES +REQ ring-1 C9 YES +REQ ring-1 C10 YES +REQ ring-1 C11 YES +REQ ring-2 C10 YES +REQ ring-2 C11 YES +REQ ring-2 C12 YES +REQ ring-2 C13 YES +REQ ring-2 C17 YES +REQ ring-2 C18 YES +REQ ring-3 N2 YES +REQ ring-3 C12 YES +REQ ring-3 C13 YES +REQ ring-3 C14 YES +REQ ring-3 C15 YES +REQ ring-3 C16 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +REQ acedrg 311 'dictionary generator' +REQ 'acedrg_database' 12 'data source' +REQ rdkit 2019.09.1 'Chemoinformatics tool' +REQ servalcat 0.4.93 'optimization tool' +REQ metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RFA.cif b/r/RFA.cif index 63e17953a..57e5bf133 100644 --- a/r/RFA.cif +++ b/r/RFA.cif @@ -7,163 +7,164 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RFA RFA '. ' NON-POLYMER 145 70 . +RFA RFA "DELTA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-C2-ADAMANTANE RUTHENIUM (II)" NON-POLYMER 144 69 . data_comp_RFA loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RFA F59 F F 0.000 0.000 0.000 0.000 -RFA C55 C CH1 0.000 -0.594 0.026 -1.267 -RFA H555 H H 0.000 -1.410 -0.709 -1.303 -RFA C54 C CH1 0.000 0.451 -0.322 -2.328 -RFA H554 H H 0.000 -0.016 -0.302 -3.323 -RFA F58 F F 0.000 0.963 -1.600 -2.078 -RFA C53 C CH1 0.000 1.588 0.701 -2.278 -RFA H553 H H 0.000 2.339 0.452 -3.040 -RFA N60 N NH1 0.000 2.213 0.675 -0.948 -RFA H601 H H 0.000 1.803 0.998 -0.083 -RFA C61 C CH1 0.000 3.547 0.087 -1.120 -RFA H611 H H 0.000 3.679 -0.223 -2.167 -RFA C66 C CH1 0.000 3.689 -1.131 -0.206 -RFA H661 H H 0.000 2.925 -1.876 -0.467 -RFA C67 C CH2 0.000 5.081 -1.743 -0.385 -RFA H672 H H 0.000 5.211 -2.051 -1.425 -RFA H671 H H 0.000 5.181 -2.614 0.266 -RFA C68 C CH2 0.000 3.506 -0.700 1.250 -RFA H681 H H 0.000 3.607 -1.571 1.902 -RFA H682 H H 0.000 2.513 -0.265 1.378 -RFA C69 C CH1 0.000 4.570 0.337 1.613 -RFA H691 H H 0.000 4.438 0.646 2.659 -RFA C70 C CH2 0.000 5.962 -0.276 1.435 -RFA H701 H H 0.000 6.063 -1.145 2.088 -RFA H702 H H 0.000 6.721 0.465 1.695 -RFA C65 C CH1 0.000 6.145 -0.706 -0.022 -RFA H651 H H 0.000 7.144 -1.146 -0.150 -RFA C64 C CH2 0.000 6.003 0.512 -0.936 -RFA H641 H H 0.000 6.135 0.204 -1.976 -RFA H642 H H 0.000 6.764 1.251 -0.678 -RFA C63 C CH1 0.000 4.612 1.124 -0.757 -RFA H631 H H 0.000 4.510 1.999 -1.414 -RFA C62 C CH2 0.000 4.428 1.556 0.700 -RFA H622 H H 0.000 5.188 2.296 0.960 -RFA H621 H H 0.000 3.436 1.993 0.828 -RFA C52 C CH1 0.000 1.029 2.099 -2.551 -RFA H552 H H 0.000 0.562 2.119 -3.546 -RFA F57 F F 0.000 2.068 3.034 -2.506 -RFA C51 C CH1 0.000 -0.017 2.446 -1.490 -RFA H551 H H 0.000 -0.419 3.450 -1.686 -RFA F56 F F 0.000 0.578 2.421 -0.223 -RFA C50 C CH1 0.000 -1.154 1.423 -1.540 -RFA H550 H H 0.000 -1.621 1.443 -2.534 -RFA C43 C CH1 0.000 -2.199 1.770 -0.479 -RFA H443 H H 0.000 -1.709 1.868 0.500 -RFA C42 C CH1 0.000 -2.877 3.092 -0.843 -RFA H442 H H 0.000 -3.367 2.995 -1.822 -RFA F47 F F 0.000 -1.917 4.108 -0.902 -RFA C41 C CH1 0.000 -3.923 3.439 0.218 -RFA H441 H H 0.000 -3.434 3.537 1.197 -RFA F46 F F 0.000 -4.543 4.649 -0.116 -RFA C44 C CH1 0.000 -3.250 0.659 -0.414 -RFA H444 H H 0.000 -2.763 -0.291 -0.152 -RFA F48 F F 0.000 -3.873 0.535 -1.661 -RFA C45 C CH1 0.000 -4.296 1.007 0.647 -RFA H445 H H 0.000 -3.806 1.105 1.626 -RFA F49 F F 0.000 -5.256 -0.009 0.705 -RFA C40 C CH1 0.000 -4.973 2.329 0.281 -RFA H440 H H 0.000 -5.463 2.232 -0.698 -RFA C39 C CH2 0.000 -6.019 2.676 1.342 -RFA H391 H H 0.000 -6.407 3.680 1.156 -RFA H392 H H 0.000 -5.558 2.643 2.332 -RFA C22 C CH1 0.000 -7.160 1.670 1.279 -RFA H222 H H 0.000 -6.823 0.651 1.515 -RFA C21 C CH2 0.000 -7.802 1.756 -0.107 -RFA H212 H H 0.000 -7.138 1.505 -0.938 -RFA H211 H H 0.000 -8.311 2.698 -0.322 -RFA C23 C CH2 0.000 -8.296 2.122 2.193 -RFA H231 H H 0.000 -8.487 3.172 1.965 -RFA H232 H H 0.000 -7.931 2.034 3.219 -RFA C24 C CH2 0.000 -9.590 1.321 2.041 -RFA H241 H H 0.000 -10.358 1.814 2.642 -RFA H242 H H 0.000 -9.409 0.319 2.435 -RFA N25 N NT 0.000 -10.039 1.228 0.657 -RFA C20 C CH1 0.000 -8.842 0.641 0.074 -RFA H220 H H 0.000 -8.433 -0.045 0.829 -RFA C19 C CH1 0.000 -9.103 -0.200 -1.179 -RFA H119 H H 0.000 -8.754 -1.239 -1.097 -RFA C18 C C1 0.000 -8.741 0.463 -2.487 -RFA H181 H H 0.000 -8.041 1.281 -2.486 -RFA C17 C C 0.000 -9.259 0.065 -3.622 -RFA C38 C CH3 0.000 -8.884 0.744 -4.926 -RFA H383 H H 0.000 -8.446 0.037 -5.583 -RFA H382 H H 0.000 -9.752 1.152 -5.378 -RFA H381 H H 0.000 -8.190 1.522 -4.736 -RFA C16 C CH2 0.000 -10.238 -1.077 -3.652 -RFA H161 H H 0.000 -9.718 -2.007 -3.890 -RFA H162 H H 0.000 -11.007 -0.888 -4.404 -RFA C15 C CH2 0.000 -10.894 -1.194 -2.264 -RFA H152 H H 0.000 -10.559 -2.127 -1.806 -RFA H151 H H 0.000 -11.977 -1.224 -2.400 -RFA N14 N NT 0.000 -10.543 -0.077 -1.402 -RFA RU RU RU 2.000 -11.296 -0.465 0.534 -RFA N37 N N 0.000 -9.885 -1.901 0.768 -RFA C36 C CH2 0.000 -8.639 -1.809 1.553 -RFA H361 H H 0.000 -8.767 -1.105 2.378 -RFA H362 H H 0.000 -7.818 -1.476 0.915 -RFA C35 C CH2 0.000 -8.321 -3.203 2.112 -RFA H351 H H 0.000 -9.145 -3.674 2.652 -RFA H352 H H 0.000 -7.415 -3.252 2.719 -RFA C34 C CH2 0.000 -8.091 -3.937 0.788 -RFA H341 H H 0.000 -7.519 -4.837 1.022 -RFA H342 H H 0.000 -7.488 -3.276 0.162 -RFA C33 C CH2 0.000 -9.364 -4.321 0.046 -RFA H332 H H 0.000 -9.874 -5.158 0.527 -RFA H331 H H 0.000 -9.162 -4.570 -0.998 -RFA C32 C C 0.000 -10.252 -3.075 0.111 -RFA C31 C C 0.000 -11.437 -3.126 -0.459 -RFA C30 C CH2 0.000 -11.887 -4.425 -1.132 -RFA H301 H H 0.000 -12.304 -5.110 -0.391 -RFA H302 H H 0.000 -11.043 -4.903 -1.634 -RFA C29 C CH2 0.000 -12.957 -4.070 -2.158 -RFA H291 H H 0.000 -13.441 -5.039 -2.299 -RFA H292 H H 0.000 -12.342 -3.842 -3.031 -RFA C28 C CH2 0.000 -14.019 -2.990 -1.986 -RFA H281 H H 0.000 -14.909 -3.457 -1.557 -RFA H282 H H 0.000 -14.259 -2.593 -2.975 -RFA C27 C CH2 0.000 -13.551 -1.858 -1.081 -RFA H272 H H 0.000 -14.309 -1.786 -0.298 -RFA H271 H H 0.000 -13.585 -0.962 -1.704 -RFA N26 N N 0.000 -12.214 -1.980 -0.465 -RFA N13 N N 0.000 -12.821 0.885 0.587 -RFA C12 C C1 0.000 -13.146 1.766 -0.451 -RFA H121 H H 0.000 -12.457 1.974 -1.252 -RFA C11 C C1 0.000 -14.345 2.334 -0.399 -RFA H111 H H 0.000 -14.652 3.057 -1.136 -RFA C10 C CH2 0.000 -15.264 1.929 0.730 -RFA H101 H H 0.000 -15.667 0.949 0.465 -RFA H102 H H 0.000 -16.074 2.661 0.749 -RFA C9 C CH2 0.000 -14.610 1.857 2.106 -RFA H92 H H 0.000 -15.253 1.452 2.890 -RFA H91 H H 0.000 -14.170 2.796 2.447 -RFA C8 C C 0.000 -13.496 0.854 1.788 -RFA C7 C C 0.000 -13.144 -0.070 2.667 -RFA N2 N N 0.000 -12.087 -0.922 2.353 -RFA C6 C C1 0.000 -13.833 -0.222 3.994 -RFA H61 H H 0.000 -14.340 0.587 4.492 -RFA C5 C C1 0.000 -13.757 -1.469 4.499 -RFA H51 H H 0.000 -14.212 -1.724 5.442 -RFA C4 C CH2 0.000 -13.004 -2.494 3.682 -RFA H41 H H 0.000 -13.610 -2.726 2.804 -RFA H42 H H 0.000 -12.896 -3.391 4.296 -RFA C3 C CH2 0.000 -11.621 -2.010 3.236 -RFA H32 H H 0.000 -11.041 -2.729 2.654 -RFA H31 H H 0.000 -10.995 -1.594 4.028 +RFA RU RU RU RU 6.00 -30.492 7.425 -43.069 +RFA N2 N2 N NRD6 -1 -28.939 8.499 -43.941 +RFA C3 C3 C CH2 0 -27.520 8.161 -43.763 +RFA C4 C4 C CH2 0 -26.513 9.121 -44.366 +RFA C5 C5 C CR16 0 -27.078 10.177 -45.235 +RFA C6 C6 C CR16 0 -28.407 10.367 -45.382 +RFA C7 C7 C CR6 0 -29.378 9.505 -44.687 +RFA C8 C8 C CR6 0 -30.867 9.692 -44.739 +RFA C9 C9 C CH2 0 -31.483 10.811 -45.540 +RFA C10 C10 C CH2 0 -33.005 10.863 -45.467 +RFA C11 C11 C CR16 0 -33.658 9.832 -44.645 +RFA C12 C12 C CR16 0 -32.961 8.911 -44.002 +RFA N13 N13 N NRD6 -1 -31.614 8.821 -44.041 +RFA N14 N14 N NRD6 -1 -30.379 6.106 -44.706 +RFA C15 C15 C CH2 0 -31.092 6.236 -45.992 +RFA C16 C16 C CH2 0 -30.240 5.743 -47.148 +RFA C17 C17 C CR6 0 -29.155 4.728 -46.817 +RFA C18 C18 C CR16 0 -28.856 4.392 -45.560 +RFA C19 C19 C CH1 0 -29.752 4.773 -44.410 +RFA C20 C20 C CH1 0 -29.306 4.670 -42.927 +RFA C21 C21 C CH2 0 -28.013 3.915 -42.617 +RFA C22 C22 C CH1 0 -27.741 3.754 -41.108 +RFA C23 C23 C CH2 0 -27.782 5.122 -40.418 +RFA C24 C24 C CH2 0 -29.013 5.923 -40.758 +RFA N25 N25 N NRD6 -1 -29.229 6.003 -42.231 +RFA N26 N26 N NRD6 -1 -30.622 8.617 -41.361 +RFA C27 C27 C CH2 0 -29.689 9.723 -41.104 +RFA C28 C28 C CH2 0 -30.082 10.649 -39.963 +RFA C29 C29 C CH2 0 -30.630 9.924 -38.808 +RFA C30 C30 C CH2 0 -31.713 8.904 -39.177 +RFA C31 C31 C CR6 0 -31.543 8.208 -40.510 +RFA C32 C32 C CR6 0 -32.382 7.031 -40.928 +RFA C33 C33 C CH2 0 -33.435 6.438 -40.017 +RFA C34 C34 C CH2 0 -34.236 5.246 -40.560 +RFA C35 C35 C CH2 0 -33.559 4.508 -41.636 +RFA C36 C36 C CH2 0 -32.975 5.438 -42.684 +RFA N37 N37 N NRD6 -1 -32.141 6.506 -42.115 +RFA C38 C38 C CH3 0 -28.421 4.153 -48.003 +RFA C39 C39 C CH2 0 -26.505 2.840 -40.825 +RFA C40 C40 C CH1 0 -25.155 3.390 -40.265 +RFA C41 C41 C CH1 0 -24.829 2.929 -38.829 +RFA C42 C42 C CH1 0 -23.620 3.649 -38.259 +RFA C43 C43 C CH1 0 -22.372 3.544 -39.173 +RFA C44 C44 C CH1 0 -22.691 3.931 -40.638 +RFA C45 C45 C CH1 0 -23.928 3.240 -41.189 +RFA F46 F46 F F 0 -25.910 3.166 -37.970 +RFA F47 F47 F F 0 -23.374 3.113 -36.989 +RFA F48 F48 F F 0 -22.877 5.315 -40.772 +RFA F49 F49 F F 0 -24.202 3.784 -42.450 +RFA C50 C50 C CH1 0 -21.054 4.187 -38.634 +RFA C51 C51 C CH1 0 -20.206 3.203 -37.793 +RFA C52 C52 C CH1 0 -19.181 3.846 -36.869 +RFA C53 C53 C CH1 0 -18.673 5.213 -37.352 +RFA C54 C54 C CH1 0 -19.814 6.213 -37.639 +RFA C55 C55 C CH1 0 -21.162 5.572 -37.944 +RFA F56 F56 F F 0 -19.535 2.351 -38.680 +RFA F57 F57 F F 0 -18.093 2.969 -36.753 +RFA F58 F58 F F 0 -19.443 7.002 -38.736 +RFA F59 F59 F F 0 -21.886 6.477 -38.732 +RFA N60 N60 N N31 0 -17.582 5.545 -36.400 +RFA C61 C61 C CH1 0 -17.347 6.692 -35.485 +RFA C62 C62 C CH2 0 -18.228 5.656 -33.316 +RFA C63 C63 C CH1 0 -18.361 6.852 -34.290 +RFA C64 C64 C CH2 0 -18.074 8.169 -33.528 +RFA C65 C65 C CH1 0 -16.635 8.127 -32.946 +RFA C66 C66 C CH1 0 -15.897 6.657 -34.871 +RFA C67 C67 C CH2 0 -15.613 7.972 -34.106 +RFA C68 C68 C CH2 0 -15.766 5.461 -33.895 +RFA C69 C69 C CH1 0 -16.788 5.622 -32.736 +RFA C70 C70 C CH2 0 -16.503 6.934 -31.973 +RFA H31 H31 H H 0 -27.376 7.271 -44.146 +RFA H32 H32 H H 0 -27.350 8.092 -42.800 +RFA H41 H41 H H 0 -25.866 8.614 -44.896 +RFA H42 H42 H H 0 -26.016 9.558 -43.647 +RFA H51 H51 H H 0 -26.481 10.742 -45.704 +RFA H61 H61 H H 0 -28.703 11.063 -45.941 +RFA H91 H91 H H 0 -31.212 10.713 -46.478 +RFA H92 H92 H H 0 -31.121 11.665 -45.218 +RFA H101 H101 H H 0 -33.357 10.805 -46.388 +RFA H102 H102 H H 0 -33.264 11.752 -45.126 +RFA H111 H111 H H 0 -34.603 9.838 -44.583 +RFA H121 H121 H H 0 -33.445 8.302 -43.487 +RFA H151 H151 H H 0 -31.328 7.170 -46.138 +RFA H152 H152 H H 0 -31.920 5.719 -45.946 +RFA H161 H161 H H 0 -29.816 6.513 -47.583 +RFA H162 H162 H H 0 -30.829 5.354 -47.831 +RFA H181 H181 H H 0 -28.064 3.897 -45.399 +RFA H119 H119 H H 0 -30.486 4.116 -44.507 +RFA H220 H220 H H 0 -30.033 4.191 -42.453 +RFA H211 H211 H H 0 -27.261 4.390 -43.028 +RFA H212 H212 H H 0 -28.064 3.026 -43.028 +RFA H222 H222 H H 0 -28.524 3.270 -40.753 +RFA H231 H231 H H 0 -26.998 5.644 -40.684 +RFA H232 H232 H H 0 -27.740 4.992 -39.448 +RFA H241 H241 H H 0 -28.910 6.810 -40.415 +RFA H242 H242 H H 0 -29.779 5.531 -40.338 +RFA H271 H271 H H 0 -29.610 10.249 -41.920 +RFA H272 H272 H H 0 -28.812 9.341 -40.915 +RFA H281 H281 H H 0 -30.739 11.282 -40.291 +RFA H282 H282 H H 0 -29.296 11.148 -39.688 +RFA H291 H291 H H 0 -31.006 10.568 -38.183 +RFA H292 H292 H H 0 -29.906 9.463 -38.350 +RFA H301 H301 H H 0 -32.580 9.357 -39.174 +RFA H302 H302 H H 0 -31.739 8.227 -38.472 +RFA H331 H331 H H 0 -34.069 7.144 -39.781 +RFA H332 H332 H H 0 -32.999 6.157 -39.188 +RFA H341 H341 H H 0 -35.094 5.568 -40.889 +RFA H342 H342 H H 0 -34.419 4.633 -39.827 +RFA H351 H351 H H 0 -34.190 3.911 -42.068 +RFA H352 H352 H H 0 -32.843 3.972 -41.262 +RFA H361 H361 H H 0 -33.698 5.849 -43.192 +RFA H362 H362 H H 0 -32.437 4.916 -43.305 +RFA H381 H381 H H 0 -27.565 3.799 -47.723 +RFA H382 H382 H H 0 -28.267 4.841 -48.666 +RFA H383 H383 H H 0 -28.945 3.441 -48.394 +RFA H391 H391 H H 0 -26.299 2.363 -41.659 +RFA H392 H392 H H 0 -26.820 2.149 -40.202 +RFA H440 H440 H H 0 -25.247 4.362 -40.188 +RFA H441 H441 H H 0 -24.643 1.946 -38.836 +RFA H442 H442 H H 0 -23.864 4.613 -38.148 +RFA H443 H443 H H 0 -22.206 2.566 -39.236 +RFA H444 H444 H H 0 -21.914 3.669 -41.212 +RFA H445 H445 H H 0 -23.725 2.268 -41.304 +RFA H550 H550 H H 0 -20.480 4.350 -39.429 +RFA H551 H551 H H 0 -20.816 2.645 -37.230 +RFA H552 H552 H H 0 -19.591 3.951 -35.963 +RFA H553 H553 H H 0 -18.239 5.055 -38.228 +RFA H554 H554 H H 0 -19.937 6.816 -36.852 +RFA H555 H555 H H 0 -21.653 5.468 -37.077 +RFA H601 H601 H H 0 -16.827 5.335 -36.806 +RFA H611 H611 H H 0 -17.413 7.516 -36.038 +RFA H621 H621 H H 0 -18.420 4.811 -33.794 +RFA H622 H622 H H 0 -18.886 5.746 -32.582 +RFA H631 H631 H H 0 -19.279 6.879 -34.641 +RFA H641 H641 H H 0 -18.731 8.285 -32.797 +RFA H642 H642 H H 0 -18.167 8.940 -34.142 +RFA H651 H651 H H 0 -16.452 8.972 -32.458 +RFA H661 H661 H H 0 -15.239 6.557 -35.595 +RFA H671 H671 H H 0 -14.692 7.958 -33.744 +RFA H672 H672 H H 0 -15.684 8.742 -34.723 +RFA H681 H681 H H 0 -14.847 5.424 -33.530 +RFA H682 H682 H H 0 -15.933 4.613 -34.376 +RFA H691 H691 H H 0 -16.703 4.854 -32.113 +RFA H701 H701 H H 0 -17.143 7.036 -31.228 +RFA H702 H702 H H 0 -15.594 6.911 -31.590 loop_ _chem_comp_tree.comp_id @@ -171,333 +172,483 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -RFA F59 n/a C55 START -RFA C55 F59 C50 . -RFA H555 C55 . . -RFA C54 C55 C53 . -RFA H554 C54 . . -RFA F58 C54 . . -RFA C53 C54 C52 . -RFA H553 C53 . . -RFA N60 C53 C61 . -RFA H601 N60 . . -RFA C61 N60 C66 . -RFA H611 C61 . . -RFA C66 C61 C68 . -RFA H661 C66 . . -RFA C67 C66 H671 . -RFA H672 C67 . . -RFA H671 C67 . . -RFA C68 C66 C69 . -RFA H681 C68 . . -RFA H682 C68 . . -RFA C69 C68 C62 . -RFA H691 C69 . . -RFA C70 C69 C65 . -RFA H701 C70 . . -RFA H702 C70 . . -RFA C65 C70 C64 . -RFA H651 C65 . . -RFA C64 C65 C63 . -RFA H641 C64 . . -RFA H642 C64 . . -RFA C63 C64 H631 . -RFA H631 C63 . . -RFA C62 C69 H621 . -RFA H622 C62 . . -RFA H621 C62 . . -RFA C52 C53 C51 . -RFA H552 C52 . . -RFA F57 C52 . . -RFA C51 C52 F56 . -RFA H551 C51 . . -RFA F56 C51 . . -RFA C50 C55 C43 . -RFA H550 C50 . . -RFA C43 C50 C44 . -RFA H443 C43 . . -RFA C42 C43 C41 . -RFA H442 C42 . . -RFA F47 C42 . . -RFA C41 C42 F46 . -RFA H441 C41 . . -RFA F46 C41 . . -RFA C44 C43 C45 . -RFA H444 C44 . . -RFA F48 C44 . . -RFA C45 C44 C40 . -RFA H445 C45 . . -RFA F49 C45 . . -RFA C40 C45 C39 . -RFA H440 C40 . . -RFA C39 C40 C22 . -RFA H391 C39 . . -RFA H392 C39 . . -RFA C22 C39 C23 . -RFA H222 C22 . . -RFA C21 C22 H211 . -RFA H212 C21 . . -RFA H211 C21 . . -RFA C23 C22 C24 . -RFA H231 C23 . . -RFA H232 C23 . . -RFA C24 C23 N25 . -RFA H241 C24 . . -RFA H242 C24 . . -RFA N25 C24 RU . -RFA C20 N25 C19 . -RFA H220 C20 . . -RFA C19 C20 N14 . -RFA H119 C19 . . -RFA C18 C19 C17 . -RFA H181 C18 . . -RFA C17 C18 C16 . -RFA C38 C17 H381 . -RFA H383 C38 . . -RFA H382 C38 . . -RFA H381 C38 . . -RFA C16 C17 C15 . -RFA H161 C16 . . -RFA H162 C16 . . -RFA C15 C16 H151 . -RFA H152 C15 . . -RFA H151 C15 . . -RFA N14 C19 . . -RFA RU N25 N13 . -RFA N37 RU C32 . -RFA C36 N37 C35 . -RFA H361 C36 . . -RFA H362 C36 . . -RFA C35 C36 C34 . -RFA H351 C35 . . -RFA H352 C35 . . -RFA C34 C35 C33 . -RFA H341 C34 . . -RFA H342 C34 . . -RFA C33 C34 H331 . -RFA H332 C33 . . -RFA H331 C33 . . -RFA C32 N37 C31 . -RFA C31 C32 N26 . -RFA C30 C31 C29 . -RFA H301 C30 . . -RFA H302 C30 . . -RFA C29 C30 C28 . -RFA H291 C29 . . -RFA H292 C29 . . -RFA C28 C29 C27 . -RFA H281 C28 . . -RFA H282 C28 . . -RFA C27 C28 H271 . -RFA H272 C27 . . -RFA H271 C27 . . -RFA N26 C31 . . -RFA N13 RU C8 . -RFA C12 N13 C11 . -RFA H121 C12 . . -RFA C11 C12 C10 . -RFA H111 C11 . . -RFA C10 C11 C9 . -RFA H101 C10 . . -RFA H102 C10 . . -RFA C9 C10 H91 . -RFA H92 C9 . . -RFA H91 C9 . . -RFA C8 N13 C7 . -RFA C7 C8 C6 . -RFA N2 C7 . . -RFA C6 C7 C5 . -RFA H61 C6 . . -RFA C5 C6 C4 . -RFA H51 C5 . . -RFA C4 C5 C3 . -RFA H41 C4 . . -RFA H42 C4 . . -RFA C3 C4 H31 . -RFA H32 C3 . . -RFA H31 C3 . END -RFA RU N2 . ADD -RFA RU N14 . ADD -RFA RU N26 . ADD -RFA N2 C3 . ADD -RFA C8 C9 . ADD -RFA N14 C15 . ADD -RFA C20 C21 . ADD -RFA N26 C27 . ADD -RFA C32 C33 . ADD -RFA C40 C41 . ADD -RFA C50 C51 . ADD -RFA C61 C63 . ADD -RFA C62 C63 . ADD -RFA C65 C67 . ADD +RFA F59 n/a C55 START +RFA C55 F59 C50 . +RFA H555 C55 . . +RFA C54 C55 C53 . +RFA H554 C54 . . +RFA F58 C54 . . +RFA C53 C54 C52 . +RFA H553 C53 . . +RFA N60 C53 C61 . +RFA H601 N60 . . +RFA C61 N60 C66 . +RFA H611 C61 . . +RFA C66 C61 C68 . +RFA H661 C66 . . +RFA C67 C66 H671 . +RFA H672 C67 . . +RFA H671 C67 . . +RFA C68 C66 C69 . +RFA H681 C68 . . +RFA H682 C68 . . +RFA C69 C68 C62 . +RFA H691 C69 . . +RFA C70 C69 C65 . +RFA H701 C70 . . +RFA H702 C70 . . +RFA C65 C70 C64 . +RFA H651 C65 . . +RFA C64 C65 C63 . +RFA H641 C64 . . +RFA H642 C64 . . +RFA C63 C64 H631 . +RFA H631 C63 . . +RFA C62 C69 H621 . +RFA H622 C62 . . +RFA H621 C62 . . +RFA C52 C53 C51 . +RFA H552 C52 . . +RFA F57 C52 . . +RFA C51 C52 F56 . +RFA H551 C51 . . +RFA F56 C51 . . +RFA C50 C55 C43 . +RFA H550 C50 . . +RFA C43 C50 C44 . +RFA H443 C43 . . +RFA C42 C43 C41 . +RFA H442 C42 . . +RFA F47 C42 . . +RFA C41 C42 F46 . +RFA H441 C41 . . +RFA F46 C41 . . +RFA C44 C43 C45 . +RFA H444 C44 . . +RFA F48 C44 . . +RFA C45 C44 C40 . +RFA H445 C45 . . +RFA F49 C45 . . +RFA C40 C45 C39 . +RFA H440 C40 . . +RFA C39 C40 C22 . +RFA H391 C39 . . +RFA H392 C39 . . +RFA C22 C39 C23 . +RFA H222 C22 . . +RFA C21 C22 H211 . +RFA H212 C21 . . +RFA H211 C21 . . +RFA C23 C22 C24 . +RFA H231 C23 . . +RFA H232 C23 . . +RFA C24 C23 N25 . +RFA H241 C24 . . +RFA H242 C24 . . +RFA N25 C24 RU . +RFA C20 N25 C19 . +RFA H220 C20 . . +RFA C19 C20 N14 . +RFA H119 C19 . . +RFA C18 C19 C17 . +RFA H181 C18 . . +RFA C17 C18 C16 . +RFA C38 C17 H381 . +RFA H383 C38 . . +RFA H382 C38 . . +RFA H381 C38 . . +RFA C16 C17 C15 . +RFA H161 C16 . . +RFA H162 C16 . . +RFA C15 C16 H151 . +RFA H152 C15 . . +RFA H151 C15 . . +RFA N14 C19 . . +RFA RU N25 N13 . +RFA N37 RU C32 . +RFA C36 N37 C35 . +RFA H361 C36 . . +RFA H362 C36 . . +RFA C35 C36 C34 . +RFA H351 C35 . . +RFA H352 C35 . . +RFA C34 C35 C33 . +RFA H341 C34 . . +RFA H342 C34 . . +RFA C33 C34 H331 . +RFA H332 C33 . . +RFA H331 C33 . . +RFA C32 N37 C31 . +RFA C31 C32 N26 . +RFA C30 C31 C29 . +RFA H301 C30 . . +RFA H302 C30 . . +RFA C29 C30 C28 . +RFA H291 C29 . . +RFA H292 C29 . . +RFA C28 C29 C27 . +RFA H281 C28 . . +RFA H282 C28 . . +RFA C27 C28 H271 . +RFA H272 C27 . . +RFA H271 C27 . . +RFA N26 C31 . . +RFA N13 RU C8 . +RFA C12 N13 C11 . +RFA H121 C12 . . +RFA C11 C12 C10 . +RFA H111 C11 . . +RFA C10 C11 C9 . +RFA H101 C10 . . +RFA H102 C10 . . +RFA C9 C10 H91 . +RFA H92 C9 . . +RFA H91 C9 . . +RFA C8 N13 C7 . +RFA C7 C8 C6 . +RFA N2 C7 . . +RFA C6 C7 C5 . +RFA H61 C6 . . +RFA C5 C6 C4 . +RFA H51 C5 . . +RFA C4 C5 C3 . +RFA H41 C4 . . +RFA H42 C4 . . +RFA C3 C4 H31 . +RFA H32 C3 . . +RFA H31 C3 . END +RFA RU N2 . ADD +RFA RU N14 . ADD +RFA RU N26 . ADD +RFA N2 C3 . ADD +RFA C8 C9 . ADD +RFA N14 C15 . ADD +RFA C20 C21 . ADD +RFA N26 C27 . ADD +RFA C32 C33 . ADD +RFA C40 C41 . ADD +RFA C50 C51 . ADD +RFA C61 C63 . ADD +RFA C62 C63 . ADD +RFA C65 C67 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RFA N2 N[6](C[6]C[6]HH)(C[6]C[6]2){1|C<3>,1|C<4>,1|N<2>,3|H<1>} +RFA C3 C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|H<1>,2|C<3>} +RFA C4 C[6](C[6]N[6]HH)(C[6]C[6]H)(H)2{1|C<3>,1|H<1>} +RFA C5 C[6](C[6]C[6]HH)(C[6]C[6]H)(H){1|C<3>,1|N<2>,2|H<1>} +RFA C6 C[6](C[6]C[6]N[6])(C[6]C[6]H)(H){1|N<2>,2|C<4>,2|H<1>} +RFA C7 C[6](C[6]C[6]N[6])(C[6]C[6]H)(N[6]C[6]){1|C<3>,2|C<4>,5|H<1>} +RFA C8 C[6](C[6]C[6]N[6])(C[6]C[6]HH)(N[6]C[6]){1|C<4>,2|C<3>,4|H<1>} +RFA C9 C[6](C[6]C[6]N[6])(C[6]C[6]HH)(H)2{1|H<1>,1|N<2>,2|C<3>} +RFA C10 C[6](C[6]C[6]HH)(C[6]C[6]H)(H)2{1|C<3>,1|H<1>,1|N<2>} +RFA C11 C[6](C[6]C[6]HH)(C[6]N[6]H)(H){1|C<3>,2|H<1>} +RFA C12 C[6](C[6]C[6]H)(N[6]C[6])(H){1|C<3>,1|C<4>,2|H<1>} +RFA N13 N[6](C[6]C[6]2)(C[6]C[6]H){1|C<3>,1|C<4>,1|N<2>,3|H<1>} +RFA N14 N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>} +RFA C15 C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<3>,1|H<1>,2|C<4>} +RFA C16 C[6](C[6]N[6]HH)(C[6]C[6]C)(H)2{1|C<4>,1|H<1>} +RFA C17 C[6](C[6]C[6]HH)(C[6]C[6]H)(CH3){1|C<4>,1|N<2>,3|H<1>} +RFA C18 C[6](C[6]C[6]N[6]H)(C[6]C[6]C)(H){1|N<2>,2|C<4>,3|H<1>} +RFA C19 C[6](C[6]C[6]N[6]H)(C[6]C[6]H)(N[6]C[6])(H){4|C<4>,4|H<1>} +RFA C20 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){1|C<3>,3|C<4>,4|H<1>} +RFA C21 C[6](C[6]C[6]N[6]H)(C[6]C[6]CH)(H)2{1|C<3>,1|C<4>,1|N<2>,3|H<1>} +RFA C22 C[6](C[6]C[6]HH)2(CC[6]HH)(H){1|C<4>,1|N<2>,3|H<1>} +RFA C23 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +RFA C24 C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|H<1>,3|C<4>} +RFA N25 N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,5|H<1>} +RFA N26 N[6](C[6]C[6]HH)(C[6]C[6]2){1|N<2>,2|C<4>,4|H<1>} +RFA C27 C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +RFA C28 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<3>,2|H<1>} +RFA C29 C[6](C[6]C[6]HH)2(H)2{1|C<3>,1|N<2>,2|H<1>} +RFA C30 C[6](C[6]C[6]N[6])(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,2|H<1>} +RFA C31 C[6](C[6]C[6]N[6])(C[6]C[6]HH)(N[6]C[6]){3|C<4>,6|H<1>} +RFA C32 C[6](C[6]C[6]N[6])(C[6]C[6]HH)(N[6]C[6]){3|C<4>,6|H<1>} +RFA C33 C[6](C[6]C[6]N[6])(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,2|H<1>} +RFA C34 C[6](C[6]C[6]HH)2(H)2{1|C<3>,1|N<2>,2|H<1>} +RFA C35 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<3>,2|H<1>} +RFA C36 C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +RFA N37 N[6](C[6]C[6]HH)(C[6]C[6]2){1|N<2>,2|C<4>,4|H<1>} +RFA C38 C(C[6]C[6]2)(H)3 +RFA C39 C(C[6]C[6]2H)2(H)2 +RFA C40 C[6](C[6]C[6]FH)2(CC[6]HH)(H){1|C<4>,2|F<1>,2|H<1>} +RFA C41 C[6](C[6]C[6]CH)(C[6]C[6]FH)(F)(H){1|F<1>,2|C<4>,2|H<1>} +RFA C42 C[6](C[6]C[6]2H)(C[6]C[6]FH)(F)(H){1|F<1>,3|H<1>,4|C<4>} +RFA C43 C[6](C[6]C[6]2H)(C[6]C[6]FH)2(H){3|C<4>,4|F<1>,4|H<1>} +RFA C44 C[6](C[6]C[6]2H)(C[6]C[6]FH)(F)(H){1|F<1>,3|H<1>,4|C<4>} +RFA C45 C[6](C[6]C[6]CH)(C[6]C[6]FH)(F)(H){1|F<1>,2|C<4>,2|H<1>} +RFA F46 F(C[6]C[6]2H) +RFA F47 F(C[6]C[6]2H) +RFA F48 F(C[6]C[6]2H) +RFA F49 F(C[6]C[6]2H) +RFA C50 C[6](C[6]C[6]2H)(C[6]C[6]FH)2(H){3|C<4>,4|F<1>,4|H<1>} +RFA C51 C[6](C[6]C[6]2H)(C[6]C[6]FH)(F)(H){1|F<1>,1|N<3>,3|C<4>,3|H<1>} +RFA C52 C[6](C[6]C[6]FH)(C[6]C[6]HN)(F)(H){1|F<1>,2|C<4>,2|H<1>} +RFA C53 C[6](C[6]C[6]FH)2(NC[6,6]H)(H){1|C<4>,2|F<1>,2|H<1>} +RFA C54 C[6](C[6]C[6]FH)(C[6]C[6]HN)(F)(H){1|F<1>,2|C<4>,2|H<1>} +RFA C55 C[6](C[6]C[6]2H)(C[6]C[6]FH)(F)(H){1|F<1>,1|N<3>,3|C<4>,3|H<1>} +RFA F56 F(C[6]C[6]2H) +RFA F57 F(C[6]C[6]2H) +RFA F58 F(C[6]C[6]2H) +RFA F59 F(C[6]C[6]2H) +RFA N60 N(C[6,6]C[3x6]2H)(C[6]C[6]2H)(H) +RFA C61 C[6,6](C[3x6]C[6,6]2H)2(NC[6]H)(H){2|C<4>,8|H<1>} +RFA C62 C[6,6](C[3x6]C[6,6]2H)2(H)2{1|N<3>,2|C<4>,7|H<1>} +RFA C63 C[3x6](C[6,6]C[3x6]HH)2(C[6,6]C[3x6]HN)(H){3|C<4>,3|H<1>} +RFA C64 C[6,6](C[3x6]C[6,6]2H)2(H)2{1|N<3>,2|C<4>,7|H<1>} +RFA C65 C[3x6](C[6,6]C[3x6]HH)3(H){3|C<4>,3|H<1>} +RFA C66 C[3x6](C[6,6]C[3x6]HH)2(C[6,6]C[3x6]HN)(H){3|C<4>,3|H<1>} +RFA C67 C[6,6](C[3x6]C[6,6]2H)2(H)2{1|N<3>,2|C<4>,7|H<1>} +RFA C68 C[6,6](C[3x6]C[6,6]2H)2(H)2{1|N<3>,2|C<4>,7|H<1>} +RFA C69 C[3x6](C[6,6]C[3x6]HH)3(H){3|C<4>,3|H<1>} +RFA C70 C[6,6](C[3x6]C[6,6]2H)2(H)2{2|C<4>,8|H<1>} +RFA H31 H(C[6]C[6]N[6]H) +RFA H32 H(C[6]C[6]N[6]H) +RFA H41 H(C[6]C[6]2H) +RFA H42 H(C[6]C[6]2H) +RFA H51 H(C[6]C[6]2) +RFA H61 H(C[6]C[6]2) +RFA H91 H(C[6]C[6]2H) +RFA H92 H(C[6]C[6]2H) +RFA H101 H(C[6]C[6]2H) +RFA H102 H(C[6]C[6]2H) +RFA H111 H(C[6]C[6]2) +RFA H121 H(C[6]C[6]N[6]) +RFA H151 H(C[6]C[6]N[6]H) +RFA H152 H(C[6]C[6]N[6]H) +RFA H161 H(C[6]C[6]2H) +RFA H162 H(C[6]C[6]2H) +RFA H181 H(C[6]C[6]2) +RFA H119 H(C[6]C[6]2N[6]) +RFA H220 H(C[6]C[6]2N[6]) +RFA H211 H(C[6]C[6]2H) +RFA H212 H(C[6]C[6]2H) +RFA H222 H(C[6]C[6]2C) +RFA H231 H(C[6]C[6]2H) +RFA H232 H(C[6]C[6]2H) +RFA H241 H(C[6]C[6]N[6]H) +RFA H242 H(C[6]C[6]N[6]H) +RFA H271 H(C[6]C[6]N[6]H) +RFA H272 H(C[6]C[6]N[6]H) +RFA H281 H(C[6]C[6]2H) +RFA H282 H(C[6]C[6]2H) +RFA H291 H(C[6]C[6]2H) +RFA H292 H(C[6]C[6]2H) +RFA H301 H(C[6]C[6]2H) +RFA H302 H(C[6]C[6]2H) +RFA H331 H(C[6]C[6]2H) +RFA H332 H(C[6]C[6]2H) +RFA H341 H(C[6]C[6]2H) +RFA H342 H(C[6]C[6]2H) +RFA H351 H(C[6]C[6]2H) +RFA H352 H(C[6]C[6]2H) +RFA H361 H(C[6]C[6]N[6]H) +RFA H362 H(C[6]C[6]N[6]H) +RFA H381 H(CC[6]HH) +RFA H382 H(CC[6]HH) +RFA H383 H(CC[6]HH) +RFA H391 H(CC[6]2H) +RFA H392 H(CC[6]2H) +RFA H440 H(C[6]C[6]2C) +RFA H441 H(C[6]C[6]2F) +RFA H442 H(C[6]C[6]2F) +RFA H443 H(C[6]C[6]3) +RFA H444 H(C[6]C[6]2F) +RFA H445 H(C[6]C[6]2F) +RFA H550 H(C[6]C[6]3) +RFA H551 H(C[6]C[6]2F) +RFA H552 H(C[6]C[6]2F) +RFA H553 H(C[6]C[6]2N) +RFA H554 H(C[6]C[6]2F) +RFA H555 H(C[6]C[6]2F) +RFA H601 H(NC[6,6]C[6]) +RFA H611 H(C[6,6]C[3x6]2N) +RFA H621 H(C[6,6]C[3x6]2H) +RFA H622 H(C[6,6]C[3x6]2H) +RFA H631 H(C[3x6]C[6,6]3) +RFA H641 H(C[6,6]C[3x6]2H) +RFA H642 H(C[6,6]C[3x6]2H) +RFA H651 H(C[3x6]C[6,6]3) +RFA H661 H(C[3x6]C[6,6]3) +RFA H671 H(C[6,6]C[3x6]2H) +RFA H672 H(C[6,6]C[3x6]2H) +RFA H681 H(C[6,6]C[3x6]2H) +RFA H682 H(C[6,6]C[3x6]2H) +RFA H691 H(C[3x6]C[6,6]3) +RFA H701 H(C[6,6]C[3x6]2H) +RFA H702 H(C[6,6]C[3x6]2H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RFA RU N2 single 2.035 0.020 2.035 0.020 -RFA N13 RU single 2.037 0.020 2.037 0.020 -RFA RU N14 single 2.114 0.020 2.114 0.020 -RFA RU N25 single 2.112 0.020 2.112 0.020 -RFA RU N26 single 2.034 0.020 2.034 0.020 -RFA N37 RU single 2.027 0.020 2.027 0.020 -RFA N2 C3 single 1.455 0.020 1.455 0.020 -RFA N2 C7 single 1.330 0.020 1.330 0.020 -RFA C3 C4 single 1.524 0.020 1.524 0.020 -RFA H31 C3 single 1.089 0.010 0.989 0.005 -RFA H32 C3 single 1.089 0.010 0.989 0.005 -RFA C4 C5 single 1.510 0.020 1.510 0.020 -RFA H41 C4 single 1.089 0.010 0.989 0.005 -RFA H42 C4 single 1.089 0.010 0.989 0.005 -RFA C5 C6 double 1.330 0.020 1.330 0.020 -RFA H51 C5 single 1.082 0.013 0.975 0.010 -RFA C6 C7 single 1.475 0.020 1.475 0.020 -RFA H61 C6 single 1.082 0.013 0.975 0.010 -RFA C7 C8 double 1.330 0.020 1.330 0.020 -RFA C8 C9 single 1.510 0.020 1.510 0.020 -RFA C8 N13 single 1.330 0.020 1.330 0.020 -RFA C9 C10 single 1.524 0.020 1.524 0.020 -RFA H91 C9 single 1.089 0.010 0.989 0.005 -RFA H92 C9 single 1.089 0.010 0.989 0.005 -RFA C10 C11 single 1.510 0.020 1.510 0.020 -RFA H101 C10 single 1.089 0.010 0.989 0.005 -RFA H102 C10 single 1.089 0.010 0.989 0.005 -RFA C11 C12 double 1.330 0.020 1.330 0.020 -RFA H111 C11 single 1.082 0.013 0.975 0.010 -RFA C12 N13 single 1.260 0.020 1.260 0.020 -RFA H121 C12 single 1.082 0.013 0.975 0.010 -RFA N14 C15 single 1.469 0.020 1.469 0.020 -RFA N14 C19 single 1.469 0.020 1.469 0.020 -RFA C15 C16 single 1.524 0.020 1.524 0.020 -RFA H151 C15 single 1.089 0.010 0.989 0.005 -RFA H152 C15 single 1.089 0.010 0.989 0.005 -RFA C16 C17 single 1.510 0.020 1.510 0.020 -RFA H161 C16 single 1.089 0.010 0.989 0.005 -RFA H162 C16 single 1.089 0.010 0.989 0.005 -RFA C17 C18 double 1.340 0.020 1.340 0.020 -RFA C38 C17 single 1.500 0.020 1.500 0.020 -RFA C18 C19 single 1.510 0.020 1.510 0.020 -RFA H181 C18 single 1.082 0.013 0.975 0.010 -RFA C19 C20 single 1.524 0.020 1.524 0.020 -RFA H119 C19 single 1.089 0.010 0.989 0.005 -RFA C20 C21 single 1.524 0.020 1.524 0.020 -RFA C20 N25 single 1.469 0.020 1.469 0.020 -RFA H220 C20 single 1.089 0.010 0.989 0.005 -RFA C21 C22 single 1.524 0.020 1.524 0.020 -RFA H211 C21 single 1.089 0.010 0.989 0.005 -RFA H212 C21 single 1.089 0.010 0.989 0.005 -RFA C23 C22 single 1.524 0.020 1.524 0.020 -RFA C22 C39 single 1.524 0.020 1.524 0.020 -RFA H222 C22 single 1.089 0.010 0.989 0.005 -RFA C24 C23 single 1.524 0.020 1.524 0.020 -RFA H231 C23 single 1.089 0.010 0.989 0.005 -RFA H232 C23 single 1.089 0.010 0.989 0.005 -RFA N25 C24 single 1.469 0.020 1.469 0.020 -RFA H241 C24 single 1.089 0.010 0.989 0.005 -RFA H242 C24 single 1.089 0.010 0.989 0.005 -RFA N26 C27 single 1.455 0.020 1.455 0.020 -RFA N26 C31 single 1.330 0.020 1.330 0.020 -RFA C27 C28 single 1.524 0.020 1.524 0.020 -RFA H271 C27 single 1.089 0.010 0.989 0.005 -RFA H272 C27 single 1.089 0.010 0.989 0.005 -RFA C28 C29 single 1.524 0.020 1.524 0.020 -RFA H281 C28 single 1.089 0.010 0.989 0.005 -RFA H282 C28 single 1.089 0.010 0.989 0.005 -RFA C29 C30 single 1.524 0.020 1.524 0.020 -RFA H291 C29 single 1.089 0.010 0.989 0.005 -RFA H292 C29 single 1.089 0.010 0.989 0.005 -RFA C30 C31 single 1.510 0.020 1.510 0.020 -RFA H301 C30 single 1.089 0.010 0.989 0.005 -RFA H302 C30 single 1.089 0.010 0.989 0.005 -RFA C31 C32 double 1.330 0.020 1.330 0.020 -RFA C32 C33 single 1.510 0.020 1.510 0.020 -RFA C32 N37 single 1.330 0.020 1.330 0.020 -RFA C33 C34 single 1.524 0.020 1.524 0.020 -RFA H331 C33 single 1.089 0.010 0.989 0.005 -RFA H332 C33 single 1.089 0.010 0.989 0.005 -RFA C34 C35 single 1.524 0.020 1.524 0.020 -RFA H341 C34 single 1.089 0.010 0.989 0.005 -RFA H342 C34 single 1.089 0.010 0.989 0.005 -RFA C35 C36 single 1.524 0.020 1.524 0.020 -RFA H351 C35 single 1.089 0.010 0.989 0.005 -RFA H352 C35 single 1.089 0.010 0.989 0.005 -RFA C36 N37 single 1.455 0.020 1.455 0.020 -RFA H361 C36 single 1.089 0.010 0.989 0.005 -RFA H362 C36 single 1.089 0.010 0.989 0.005 -RFA H381 C38 single 1.089 0.010 0.989 0.005 -RFA H382 C38 single 1.089 0.010 0.989 0.005 -RFA H383 C38 single 1.089 0.010 0.989 0.005 -RFA C39 C40 single 1.524 0.020 1.524 0.020 -RFA H391 C39 single 1.089 0.010 0.989 0.005 -RFA H392 C39 single 1.089 0.010 0.989 0.005 -RFA C40 C41 single 1.524 0.020 1.524 0.020 -RFA C40 C45 single 1.524 0.020 1.524 0.020 -RFA H440 C40 single 1.089 0.010 0.989 0.005 -RFA C41 C42 single 1.524 0.020 1.524 0.020 -RFA F46 C41 single 1.370 0.020 1.370 0.020 -RFA H441 C41 single 1.089 0.010 0.989 0.005 -RFA C42 C43 single 1.524 0.020 1.524 0.020 -RFA F47 C42 single 1.370 0.020 1.370 0.020 -RFA H442 C42 single 1.089 0.010 0.989 0.005 -RFA C44 C43 single 1.524 0.020 1.524 0.020 -RFA C43 C50 single 1.524 0.020 1.524 0.020 -RFA H443 C43 single 1.089 0.010 0.989 0.005 -RFA C45 C44 single 1.524 0.020 1.524 0.020 -RFA F48 C44 single 1.370 0.020 1.370 0.020 -RFA H444 C44 single 1.089 0.010 0.989 0.005 -RFA F49 C45 single 1.370 0.020 1.370 0.020 -RFA H445 C45 single 1.089 0.010 0.989 0.005 -RFA C50 C51 single 1.524 0.020 1.524 0.020 -RFA C50 C55 single 1.524 0.020 1.524 0.020 -RFA H550 C50 single 1.089 0.010 0.989 0.005 -RFA C51 C52 single 1.524 0.020 1.524 0.020 -RFA F56 C51 single 1.370 0.020 1.370 0.020 -RFA H551 C51 single 1.089 0.010 0.989 0.005 -RFA C52 C53 single 1.524 0.020 1.524 0.020 -RFA F57 C52 single 1.370 0.020 1.370 0.020 -RFA H552 C52 single 1.089 0.010 0.989 0.005 -RFA C53 C54 single 1.524 0.020 1.524 0.020 -RFA N60 C53 single 1.450 0.020 1.450 0.020 -RFA H553 C53 single 1.089 0.010 0.989 0.005 -RFA C54 C55 single 1.524 0.020 1.524 0.020 -RFA F58 C54 single 1.370 0.020 1.370 0.020 -RFA H554 C54 single 1.089 0.010 0.989 0.005 -RFA C55 F59 single 1.370 0.020 1.370 0.020 -RFA H555 C55 single 1.089 0.010 0.989 0.005 -RFA C61 N60 single 1.450 0.020 1.450 0.020 -RFA H601 N60 single 1.036 0.016 0.914 0.007 -RFA C61 C63 single 1.524 0.020 1.524 0.020 -RFA C66 C61 single 1.524 0.020 1.524 0.020 -RFA H611 C61 single 1.089 0.010 0.989 0.005 -RFA C62 C63 single 1.524 0.020 1.524 0.020 -RFA C62 C69 single 1.524 0.020 1.524 0.020 -RFA H621 C62 single 1.089 0.010 0.989 0.005 -RFA H622 C62 single 1.089 0.010 0.989 0.005 -RFA C63 C64 single 1.524 0.020 1.524 0.020 -RFA H631 C63 single 1.089 0.010 0.989 0.005 -RFA C64 C65 single 1.524 0.020 1.524 0.020 -RFA H641 C64 single 1.089 0.010 0.989 0.005 -RFA H642 C64 single 1.089 0.010 0.989 0.005 -RFA C65 C67 single 1.524 0.020 1.524 0.020 -RFA C65 C70 single 1.524 0.020 1.524 0.020 -RFA H651 C65 single 1.089 0.010 0.989 0.005 -RFA C67 C66 single 1.524 0.020 1.524 0.020 -RFA C68 C66 single 1.524 0.020 1.524 0.020 -RFA H661 C66 single 1.089 0.010 0.989 0.005 -RFA H671 C67 single 1.089 0.010 0.989 0.005 -RFA H672 C67 single 1.089 0.010 0.989 0.005 -RFA C69 C68 single 1.524 0.020 1.524 0.020 -RFA H681 C68 single 1.089 0.010 0.989 0.005 -RFA H682 C68 single 1.089 0.010 0.989 0.005 -RFA C70 C69 single 1.524 0.020 1.524 0.020 -RFA H691 C69 single 1.089 0.010 0.989 0.005 -RFA H701 C70 single 1.089 0.010 0.989 0.005 -RFA H702 C70 single 1.089 0.010 0.989 0.005 +RFA RU N2 SINGLE n 2.07 0.06 2.07 0.06 +RFA RU N13 SINGLE n 2.07 0.06 2.07 0.06 +RFA RU N14 SINGLE n 2.07 0.06 2.07 0.06 +RFA RU N25 SINGLE n 2.07 0.06 2.07 0.06 +RFA RU N26 SINGLE n 2.07 0.06 2.07 0.06 +RFA RU N37 SINGLE n 2.07 0.06 2.07 0.06 +RFA N2 C3 SINGLE n 1.461 0.0100 1.461 0.0100 +RFA N2 C7 SINGLE n 1.294 0.0200 1.294 0.0200 +RFA C3 C4 SINGLE n 1.507 0.0128 1.507 0.0128 +RFA C4 C5 SINGLE n 1.464 0.0200 1.464 0.0200 +RFA C5 C6 DOUBLE n 1.340 0.0200 1.340 0.0200 +RFA C6 C7 SINGLE n 1.453 0.0163 1.453 0.0163 +RFA C7 C8 DOUBLE n 1.484 0.0124 1.484 0.0124 +RFA C8 C9 SINGLE n 1.498 0.0100 1.498 0.0100 +RFA C8 N13 SINGLE n 1.301 0.0200 1.301 0.0200 +RFA C9 C10 SINGLE n 1.506 0.0200 1.506 0.0200 +RFA C10 C11 SINGLE n 1.464 0.0200 1.464 0.0200 +RFA C11 C12 DOUBLE n 1.320 0.0100 1.320 0.0100 +RFA C12 N13 SINGLE n 1.336 0.0158 1.336 0.0158 +RFA N14 C15 SINGLE n 1.447 0.0200 1.447 0.0200 +RFA N14 C19 SINGLE n 1.467 0.0200 1.467 0.0200 +RFA C15 C16 SINGLE n 1.507 0.0128 1.507 0.0128 +RFA C16 C17 SINGLE n 1.500 0.0153 1.500 0.0153 +RFA C17 C18 DOUBLE n 1.329 0.0100 1.329 0.0100 +RFA C17 C38 SINGLE n 1.502 0.0100 1.502 0.0100 +RFA C18 C19 SINGLE n 1.499 0.0100 1.499 0.0100 +RFA C19 C20 SINGLE n 1.532 0.0131 1.532 0.0131 +RFA C20 C21 SINGLE n 1.517 0.0115 1.517 0.0115 +RFA C20 N25 SINGLE n 1.467 0.0200 1.467 0.0200 +RFA C21 C22 SINGLE n 1.526 0.0117 1.526 0.0117 +RFA C22 C23 SINGLE n 1.520 0.0100 1.520 0.0100 +RFA C22 C39 SINGLE n 1.525 0.0175 1.525 0.0175 +RFA C23 C24 SINGLE n 1.506 0.0100 1.506 0.0100 +RFA C24 N25 SINGLE n 1.463 0.0200 1.463 0.0200 +RFA N26 C27 SINGLE n 1.462 0.0100 1.462 0.0100 +RFA N26 C31 SINGLE n 1.290 0.0163 1.290 0.0163 +RFA C27 C28 SINGLE n 1.507 0.0194 1.507 0.0194 +RFA C28 C29 SINGLE n 1.458 0.0200 1.458 0.0200 +RFA C29 C30 SINGLE n 1.516 0.0200 1.516 0.0200 +RFA C30 C31 SINGLE n 1.502 0.0100 1.502 0.0100 +RFA C31 C32 DOUBLE n 1.477 0.0137 1.477 0.0137 +RFA C32 C33 SINGLE n 1.502 0.0100 1.502 0.0100 +RFA C32 N37 SINGLE n 1.290 0.0163 1.290 0.0163 +RFA C33 C34 SINGLE n 1.516 0.0200 1.516 0.0200 +RFA C34 C35 SINGLE n 1.458 0.0200 1.458 0.0200 +RFA C35 C36 SINGLE n 1.507 0.0194 1.507 0.0194 +RFA C36 N37 SINGLE n 1.462 0.0100 1.462 0.0100 +RFA C39 C40 SINGLE n 1.525 0.0175 1.525 0.0175 +RFA C40 C41 SINGLE n 1.525 0.0135 1.525 0.0135 +RFA C40 C45 SINGLE n 1.525 0.0135 1.525 0.0135 +RFA C41 C42 SINGLE n 1.511 0.0107 1.511 0.0107 +RFA C41 F46 SINGLE n 1.400 0.0118 1.400 0.0118 +RFA C42 C43 SINGLE n 1.532 0.0100 1.532 0.0100 +RFA C42 F47 SINGLE n 1.400 0.0118 1.400 0.0118 +RFA C43 C44 SINGLE n 1.532 0.0100 1.532 0.0100 +RFA C43 C50 SINGLE n 1.539 0.0100 1.539 0.0100 +RFA C44 C45 SINGLE n 1.511 0.0107 1.511 0.0107 +RFA C44 F48 SINGLE n 1.400 0.0118 1.400 0.0118 +RFA C45 F49 SINGLE n 1.400 0.0118 1.400 0.0118 +RFA C50 C51 SINGLE n 1.532 0.0100 1.532 0.0100 +RFA C50 C55 SINGLE n 1.532 0.0100 1.532 0.0100 +RFA C51 C52 SINGLE n 1.511 0.0107 1.511 0.0107 +RFA C51 F56 SINGLE n 1.400 0.0118 1.400 0.0118 +RFA C52 C53 SINGLE n 1.520 0.0124 1.520 0.0124 +RFA C52 F57 SINGLE n 1.400 0.0118 1.400 0.0118 +RFA C53 C54 SINGLE n 1.520 0.0124 1.520 0.0124 +RFA C53 N60 SINGLE n 1.473 0.0115 1.473 0.0115 +RFA C54 C55 SINGLE n 1.511 0.0107 1.511 0.0107 +RFA C54 F58 SINGLE n 1.400 0.0118 1.400 0.0118 +RFA C55 F59 SINGLE n 1.400 0.0118 1.400 0.0118 +RFA N60 C61 SINGLE n 1.473 0.0115 1.473 0.0115 +RFA C61 C63 SINGLE n 1.540 0.0140 1.540 0.0140 +RFA C61 C66 SINGLE n 1.540 0.0140 1.540 0.0140 +RFA C62 C63 SINGLE n 1.534 0.0100 1.534 0.0100 +RFA C62 C69 SINGLE n 1.532 0.0129 1.532 0.0129 +RFA C63 C64 SINGLE n 1.534 0.0100 1.534 0.0100 +RFA C64 C65 SINGLE n 1.532 0.0129 1.532 0.0129 +RFA C65 C67 SINGLE n 1.532 0.0129 1.532 0.0129 +RFA C65 C70 SINGLE n 1.531 0.0100 1.531 0.0100 +RFA C66 C67 SINGLE n 1.534 0.0100 1.534 0.0100 +RFA C66 C68 SINGLE n 1.534 0.0100 1.534 0.0100 +RFA C68 C69 SINGLE n 1.532 0.0129 1.532 0.0129 +RFA C69 C70 SINGLE n 1.531 0.0100 1.531 0.0100 +RFA C3 H31 SINGLE n 1.092 0.0100 0.980 0.0116 +RFA C3 H32 SINGLE n 1.092 0.0100 0.980 0.0116 +RFA C4 H41 SINGLE n 1.092 0.0100 0.977 0.0200 +RFA C4 H42 SINGLE n 1.092 0.0100 0.977 0.0200 +RFA C5 H51 SINGLE n 1.085 0.0150 0.946 0.0200 +RFA C6 H61 SINGLE n 1.085 0.0150 0.942 0.0156 +RFA C9 H91 SINGLE n 1.092 0.0100 0.982 0.0117 +RFA C9 H92 SINGLE n 1.092 0.0100 0.982 0.0117 +RFA C10 H101 SINGLE n 1.092 0.0100 0.987 0.0200 +RFA C10 H102 SINGLE n 1.092 0.0100 0.987 0.0200 +RFA C11 H111 SINGLE n 1.085 0.0150 0.947 0.0200 +RFA C12 H121 SINGLE n 1.085 0.0150 0.940 0.0200 +RFA C15 H151 SINGLE n 1.092 0.0100 0.977 0.0200 +RFA C15 H152 SINGLE n 1.092 0.0100 0.977 0.0200 +RFA C16 H161 SINGLE n 1.092 0.0100 0.980 0.0190 +RFA C16 H162 SINGLE n 1.092 0.0100 0.980 0.0190 +RFA C18 H181 SINGLE n 1.085 0.0150 0.947 0.0194 +RFA C19 H119 SINGLE n 1.092 0.0100 0.988 0.0200 +RFA C20 H220 SINGLE n 1.092 0.0100 0.987 0.0177 +RFA C21 H211 SINGLE n 1.092 0.0100 0.979 0.0166 +RFA C21 H212 SINGLE n 1.092 0.0100 0.979 0.0166 +RFA C22 H222 SINGLE n 1.092 0.0100 0.984 0.0174 +RFA C23 H231 SINGLE n 1.092 0.0100 0.979 0.0100 +RFA C23 H232 SINGLE n 1.092 0.0100 0.979 0.0100 +RFA C24 H241 SINGLE n 1.092 0.0100 0.957 0.0111 +RFA C24 H242 SINGLE n 1.092 0.0100 0.957 0.0111 +RFA C27 H271 SINGLE n 1.092 0.0100 0.975 0.0100 +RFA C27 H272 SINGLE n 1.092 0.0100 0.975 0.0100 +RFA C28 H281 SINGLE n 1.092 0.0100 0.970 0.0100 +RFA C28 H282 SINGLE n 1.092 0.0100 0.970 0.0100 +RFA C29 H291 SINGLE n 1.092 0.0100 0.973 0.0119 +RFA C29 H292 SINGLE n 1.092 0.0100 0.973 0.0119 +RFA C30 H301 SINGLE n 1.092 0.0100 0.978 0.0164 +RFA C30 H302 SINGLE n 1.092 0.0100 0.978 0.0164 +RFA C33 H331 SINGLE n 1.092 0.0100 0.978 0.0164 +RFA C33 H332 SINGLE n 1.092 0.0100 0.978 0.0164 +RFA C34 H341 SINGLE n 1.092 0.0100 0.973 0.0119 +RFA C34 H342 SINGLE n 1.092 0.0100 0.973 0.0119 +RFA C35 H351 SINGLE n 1.092 0.0100 0.970 0.0100 +RFA C35 H352 SINGLE n 1.092 0.0100 0.970 0.0100 +RFA C36 H361 SINGLE n 1.092 0.0100 0.975 0.0100 +RFA C36 H362 SINGLE n 1.092 0.0100 0.975 0.0100 +RFA C38 H381 SINGLE n 1.092 0.0100 0.967 0.0130 +RFA C38 H382 SINGLE n 1.092 0.0100 0.967 0.0130 +RFA C38 H383 SINGLE n 1.092 0.0100 0.967 0.0130 +RFA C39 H391 SINGLE n 1.092 0.0100 0.981 0.0162 +RFA C39 H392 SINGLE n 1.092 0.0100 0.981 0.0162 +RFA C40 H440 SINGLE n 1.092 0.0100 0.984 0.0174 +RFA C41 H441 SINGLE n 1.092 0.0100 1.000 0.0100 +RFA C42 H442 SINGLE n 1.092 0.0100 1.000 0.0100 +RFA C43 H443 SINGLE n 1.092 0.0100 0.991 0.0163 +RFA C44 H444 SINGLE n 1.092 0.0100 1.000 0.0100 +RFA C45 H445 SINGLE n 1.092 0.0100 1.000 0.0100 +RFA C50 H550 SINGLE n 1.092 0.0100 0.991 0.0163 +RFA C51 H551 SINGLE n 1.092 0.0100 1.000 0.0100 +RFA C52 H552 SINGLE n 1.092 0.0100 1.000 0.0100 +RFA C53 H553 SINGLE n 1.092 0.0100 0.989 0.0102 +RFA C54 H554 SINGLE n 1.092 0.0100 1.000 0.0100 +RFA C55 H555 SINGLE n 1.092 0.0100 1.000 0.0100 +RFA N60 H601 SINGLE n 1.018 0.0520 0.874 0.0200 +RFA C61 H611 SINGLE n 1.092 0.0100 0.992 0.0200 +RFA C62 H621 SINGLE n 1.092 0.0100 0.989 0.0100 +RFA C62 H622 SINGLE n 1.092 0.0100 0.989 0.0100 +RFA C63 H631 SINGLE n 1.092 0.0100 0.984 0.0131 +RFA C64 H641 SINGLE n 1.092 0.0100 0.989 0.0100 +RFA C64 H642 SINGLE n 1.092 0.0100 0.989 0.0100 +RFA C65 H651 SINGLE n 1.092 0.0100 0.993 0.0179 +RFA C66 H661 SINGLE n 1.092 0.0100 0.984 0.0131 +RFA C67 H671 SINGLE n 1.092 0.0100 0.989 0.0100 +RFA C67 H672 SINGLE n 1.092 0.0100 0.989 0.0100 +RFA C68 H681 SINGLE n 1.092 0.0100 0.989 0.0100 +RFA C68 H682 SINGLE n 1.092 0.0100 0.989 0.0100 +RFA C69 H691 SINGLE n 1.092 0.0100 0.993 0.0179 +RFA C70 H701 SINGLE n 1.092 0.0100 0.985 0.0155 +RFA C70 H702 SINGLE n 1.092 0.0100 0.985 0.0155 loop_ _chem_comp_angle.comp_id @@ -506,336 +657,336 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RFA F59 C55 H555 109.500 3.000 -RFA F59 C55 C54 109.500 3.000 -RFA F59 C55 C50 109.500 3.000 -RFA H555 C55 C54 108.340 3.000 -RFA H555 C55 C50 108.340 3.000 -RFA C54 C55 C50 111.000 3.000 -RFA C55 C54 H554 108.340 3.000 -RFA C55 C54 F58 109.500 3.000 -RFA C55 C54 C53 111.000 3.000 -RFA H554 C54 F58 109.500 3.000 -RFA H554 C54 C53 108.340 3.000 -RFA F58 C54 C53 109.500 3.000 -RFA C54 C53 H553 108.340 3.000 -RFA C54 C53 N60 110.000 3.000 -RFA C54 C53 C52 111.000 3.000 -RFA H553 C53 N60 108.550 3.000 -RFA H553 C53 C52 108.340 3.000 -RFA N60 C53 C52 110.000 3.000 -RFA C53 N60 H601 118.500 3.000 -RFA C53 N60 C61 120.000 3.000 -RFA H601 N60 C61 118.500 3.000 -RFA N60 C61 H611 108.550 3.000 -RFA N60 C61 C66 110.000 3.000 -RFA N60 C61 C63 110.000 3.000 -RFA H611 C61 C66 108.340 3.000 -RFA H611 C61 C63 108.340 3.000 -RFA C66 C61 C63 111.000 3.000 -RFA C61 C66 H661 108.340 3.000 -RFA C61 C66 C67 111.000 3.000 -RFA C61 C66 C68 111.000 3.000 -RFA H661 C66 C67 108.340 3.000 -RFA H661 C66 C68 108.340 3.000 -RFA C67 C66 C68 109.470 3.000 -RFA C66 C67 H672 109.470 3.000 -RFA C66 C67 H671 109.470 3.000 -RFA C66 C67 C65 111.000 3.000 -RFA H672 C67 H671 107.900 3.000 -RFA H672 C67 C65 109.470 3.000 -RFA H671 C67 C65 109.470 3.000 -RFA C66 C68 H681 109.470 3.000 -RFA C66 C68 H682 109.470 3.000 -RFA C66 C68 C69 111.000 3.000 -RFA H681 C68 H682 107.900 3.000 -RFA H681 C68 C69 109.470 3.000 -RFA H682 C68 C69 109.470 3.000 -RFA C68 C69 H691 108.340 3.000 -RFA C68 C69 C70 109.470 3.000 -RFA C68 C69 C62 109.470 3.000 -RFA H691 C69 C70 108.340 3.000 -RFA H691 C69 C62 108.340 3.000 -RFA C70 C69 C62 109.470 3.000 -RFA C69 C70 H701 109.470 3.000 -RFA C69 C70 H702 109.470 3.000 -RFA C69 C70 C65 111.000 3.000 -RFA H701 C70 H702 107.900 3.000 -RFA H701 C70 C65 109.470 3.000 -RFA H702 C70 C65 109.470 3.000 -RFA C70 C65 H651 108.340 3.000 -RFA C70 C65 C64 109.470 3.000 -RFA C70 C65 C67 109.470 3.000 -RFA H651 C65 C64 108.340 3.000 -RFA H651 C65 C67 108.340 3.000 -RFA C64 C65 C67 109.470 3.000 -RFA C65 C64 H641 109.470 3.000 -RFA C65 C64 H642 109.470 3.000 -RFA C65 C64 C63 111.000 3.000 -RFA H641 C64 H642 107.900 3.000 -RFA H641 C64 C63 109.470 3.000 -RFA H642 C64 C63 109.470 3.000 -RFA C64 C63 H631 108.340 3.000 -RFA C64 C63 C61 111.000 3.000 -RFA C64 C63 C62 109.470 3.000 -RFA C61 C63 C62 111.000 3.000 -RFA H631 C63 C61 108.340 3.000 -RFA H631 C63 C62 108.340 3.000 -RFA C69 C62 H622 109.470 3.000 -RFA C69 C62 H621 109.470 3.000 -RFA C69 C62 C63 111.000 3.000 -RFA H622 C62 H621 107.900 3.000 -RFA H622 C62 C63 109.470 3.000 -RFA H621 C62 C63 109.470 3.000 -RFA C53 C52 H552 108.340 3.000 -RFA C53 C52 F57 109.500 3.000 -RFA C53 C52 C51 111.000 3.000 -RFA H552 C52 F57 109.500 3.000 -RFA H552 C52 C51 108.340 3.000 -RFA F57 C52 C51 109.500 3.000 -RFA C52 C51 H551 108.340 3.000 -RFA C52 C51 F56 109.500 3.000 -RFA C52 C51 C50 111.000 3.000 -RFA H551 C51 F56 109.500 3.000 -RFA H551 C51 C50 108.340 3.000 -RFA F56 C51 C50 109.500 3.000 -RFA C55 C50 H550 108.340 3.000 -RFA C55 C50 C43 111.000 3.000 -RFA C55 C50 C51 111.000 3.000 -RFA H550 C50 C43 108.340 3.000 -RFA H550 C50 C51 108.340 3.000 -RFA C43 C50 C51 111.000 3.000 -RFA C50 C43 H443 108.340 3.000 -RFA C50 C43 C42 111.000 3.000 -RFA C50 C43 C44 111.000 3.000 -RFA H443 C43 C42 108.340 3.000 -RFA H443 C43 C44 108.340 3.000 -RFA C42 C43 C44 111.000 3.000 -RFA C43 C42 H442 108.340 3.000 -RFA C43 C42 F47 109.500 3.000 -RFA C43 C42 C41 111.000 3.000 -RFA H442 C42 F47 109.500 3.000 -RFA H442 C42 C41 108.340 3.000 -RFA F47 C42 C41 109.500 3.000 -RFA C42 C41 H441 108.340 3.000 -RFA C42 C41 F46 109.500 3.000 -RFA C42 C41 C40 111.000 3.000 -RFA H441 C41 F46 109.500 3.000 -RFA H441 C41 C40 108.340 3.000 -RFA F46 C41 C40 109.500 3.000 -RFA C43 C44 H444 108.340 3.000 -RFA C43 C44 F48 109.500 3.000 -RFA C43 C44 C45 111.000 3.000 -RFA H444 C44 F48 109.500 3.000 -RFA H444 C44 C45 108.340 3.000 -RFA F48 C44 C45 109.500 3.000 -RFA C44 C45 H445 108.340 3.000 -RFA C44 C45 F49 109.500 3.000 -RFA C44 C45 C40 111.000 3.000 -RFA H445 C45 F49 109.500 3.000 -RFA H445 C45 C40 108.340 3.000 -RFA F49 C45 C40 109.500 3.000 -RFA C45 C40 H440 108.340 3.000 -RFA C45 C40 C39 111.000 3.000 -RFA C45 C40 C41 111.000 3.000 -RFA H440 C40 C39 108.340 3.000 -RFA H440 C40 C41 108.340 3.000 -RFA C39 C40 C41 111.000 3.000 -RFA C40 C39 H391 109.470 3.000 -RFA C40 C39 H392 109.470 3.000 -RFA C40 C39 C22 111.000 3.000 -RFA H391 C39 H392 107.900 3.000 -RFA H391 C39 C22 109.470 3.000 -RFA H392 C39 C22 109.470 3.000 -RFA C39 C22 H222 108.340 3.000 -RFA C39 C22 C21 109.470 3.000 -RFA C39 C22 C23 109.470 3.000 -RFA H222 C22 C21 108.340 3.000 -RFA H222 C22 C23 108.340 3.000 -RFA C21 C22 C23 109.470 3.000 -RFA C22 C21 H212 109.470 3.000 -RFA C22 C21 H211 109.470 3.000 -RFA C22 C21 C20 111.000 3.000 -RFA H212 C21 H211 107.900 3.000 -RFA H212 C21 C20 109.470 3.000 -RFA H211 C21 C20 109.470 3.000 -RFA C22 C23 H231 109.470 3.000 -RFA C22 C23 H232 109.470 3.000 -RFA C22 C23 C24 111.000 3.000 -RFA H231 C23 H232 107.900 3.000 -RFA H231 C23 C24 109.470 3.000 -RFA H232 C23 C24 109.470 3.000 -RFA C23 C24 H241 109.470 3.000 -RFA C23 C24 H242 109.470 3.000 -RFA C23 C24 N25 109.470 3.000 -RFA H241 C24 H242 107.900 3.000 -RFA H241 C24 N25 109.470 3.000 -RFA H242 C24 N25 109.470 3.000 -RFA C24 N25 C20 109.470 3.000 -RFA C24 N25 RU 109.500 3.000 -RFA C20 N25 RU 109.500 3.000 -RFA N25 C20 H220 109.500 3.000 -RFA N25 C20 C19 109.500 3.000 -RFA N25 C20 C21 109.500 3.000 -RFA H220 C20 C19 108.340 3.000 -RFA H220 C20 C21 108.340 3.000 -RFA C19 C20 C21 111.000 3.000 -RFA C20 C19 H119 108.340 3.000 -RFA C20 C19 C18 109.470 3.000 -RFA C20 C19 N14 109.500 3.000 -RFA H119 C19 C18 108.810 3.000 -RFA H119 C19 N14 109.500 3.000 -RFA C18 C19 N14 109.500 3.000 -RFA C19 C18 H181 120.000 3.000 -RFA C19 C18 C17 120.500 3.000 -RFA H181 C18 C17 120.000 3.000 -RFA C18 C17 C38 120.000 3.000 -RFA C18 C17 C16 120.000 3.000 -RFA C38 C17 C16 120.000 3.000 -RFA C17 C38 H383 109.470 3.000 -RFA C17 C38 H382 109.470 3.000 -RFA C17 C38 H381 109.470 3.000 -RFA H383 C38 H382 109.470 3.000 -RFA H383 C38 H381 109.470 3.000 -RFA H382 C38 H381 109.470 3.000 -RFA C17 C16 H161 109.470 3.000 -RFA C17 C16 H162 109.470 3.000 -RFA C17 C16 C15 109.470 3.000 -RFA H161 C16 H162 107.900 3.000 -RFA H161 C16 C15 109.470 3.000 -RFA H162 C16 C15 109.470 3.000 -RFA C16 C15 H152 109.470 3.000 -RFA C16 C15 H151 109.470 3.000 -RFA C16 C15 N14 109.470 3.000 -RFA H152 C15 H151 107.900 3.000 -RFA H152 C15 N14 109.470 3.000 -RFA H151 C15 N14 109.470 3.000 -RFA C19 N14 RU 109.500 3.000 -RFA C19 N14 C15 109.470 3.000 -RFA RU N14 C15 109.500 3.000 -RFA N25 RU N37 90.000 3.000 -RFA N25 RU N13 90.000 3.000 -RFA N25 RU N2 90.000 3.000 -RFA N25 RU N14 90.000 3.000 -RFA N25 RU N26 180.000 3.000 -RFA N37 RU N13 180.000 3.000 -RFA N2 RU N14 180.000 3.000 -RFA N2 RU N26 90.000 3.000 -RFA N14 RU N26 90.000 3.000 -RFA N37 RU N2 90.000 3.000 -RFA N13 RU N2 90.000 3.000 -RFA N37 RU N14 90.000 3.000 -RFA N13 RU N14 90.000 3.000 -RFA N37 RU N26 90.000 3.000 -RFA N13 RU N26 90.000 3.000 -RFA RU N37 C36 120.000 3.000 -RFA RU N37 C32 120.000 3.000 -RFA C36 N37 C32 127.000 3.000 -RFA N37 C36 H361 109.470 3.000 -RFA N37 C36 H362 109.470 3.000 -RFA N37 C36 C35 105.000 3.000 -RFA H361 C36 H362 107.900 3.000 -RFA H361 C36 C35 109.470 3.000 -RFA H362 C36 C35 109.470 3.000 -RFA C36 C35 H351 109.470 3.000 -RFA C36 C35 H352 109.470 3.000 -RFA C36 C35 C34 111.000 3.000 -RFA H351 C35 H352 107.900 3.000 -RFA H351 C35 C34 109.470 3.000 -RFA H352 C35 C34 109.470 3.000 -RFA C35 C34 H341 109.470 3.000 -RFA C35 C34 H342 109.470 3.000 -RFA C35 C34 C33 111.000 3.000 -RFA H341 C34 H342 107.900 3.000 -RFA H341 C34 C33 109.470 3.000 -RFA H342 C34 C33 109.470 3.000 -RFA C34 C33 H332 109.470 3.000 -RFA C34 C33 H331 109.470 3.000 -RFA C34 C33 C32 109.470 3.000 -RFA H332 C33 H331 107.900 3.000 -RFA H332 C33 C32 109.470 3.000 -RFA H331 C33 C32 109.470 3.000 -RFA N37 C32 C31 116.500 3.000 -RFA N37 C32 C33 116.500 3.000 -RFA C31 C32 C33 120.000 3.000 -RFA C32 C31 C30 120.000 3.000 -RFA C32 C31 N26 116.500 3.000 -RFA C30 C31 N26 116.500 3.000 -RFA C31 C30 H301 109.470 3.000 -RFA C31 C30 H302 109.470 3.000 -RFA C31 C30 C29 109.470 3.000 -RFA H301 C30 H302 107.900 3.000 -RFA H301 C30 C29 109.470 3.000 -RFA H302 C30 C29 109.470 3.000 -RFA C30 C29 H291 109.470 3.000 -RFA C30 C29 H292 109.470 3.000 -RFA C30 C29 C28 111.000 3.000 -RFA H291 C29 H292 107.900 3.000 -RFA H291 C29 C28 109.470 3.000 -RFA H292 C29 C28 109.470 3.000 -RFA C29 C28 H281 109.470 3.000 -RFA C29 C28 H282 109.470 3.000 -RFA C29 C28 C27 111.000 3.000 -RFA H281 C28 H282 107.900 3.000 -RFA H281 C28 C27 109.470 3.000 -RFA H282 C28 C27 109.470 3.000 -RFA C28 C27 H272 109.470 3.000 -RFA C28 C27 H271 109.470 3.000 -RFA C28 C27 N26 105.000 3.000 -RFA H272 C27 H271 107.900 3.000 -RFA H272 C27 N26 109.470 3.000 -RFA H271 C27 N26 109.470 3.000 -RFA C31 N26 RU 120.000 3.000 -RFA C31 N26 C27 127.000 3.000 -RFA RU N26 C27 120.000 3.000 -RFA RU N13 C12 120.000 3.000 -RFA RU N13 C8 120.000 3.000 -RFA C12 N13 C8 120.000 3.000 -RFA N13 C12 H121 120.000 3.000 -RFA N13 C12 C11 120.000 3.000 -RFA H121 C12 C11 120.000 3.000 -RFA C12 C11 H111 120.000 3.000 -RFA C12 C11 C10 120.000 3.000 -RFA H111 C11 C10 120.000 3.000 -RFA C11 C10 H101 109.470 3.000 -RFA C11 C10 H102 109.470 3.000 -RFA C11 C10 C9 109.470 3.000 -RFA H101 C10 H102 107.900 3.000 -RFA H101 C10 C9 109.470 3.000 -RFA H102 C10 C9 109.470 3.000 -RFA C10 C9 H92 109.470 3.000 -RFA C10 C9 H91 109.470 3.000 -RFA C10 C9 C8 109.470 3.000 -RFA H92 C9 H91 107.900 3.000 -RFA H92 C9 C8 109.470 3.000 -RFA H91 C9 C8 109.470 3.000 -RFA N13 C8 C7 116.500 3.000 -RFA N13 C8 C9 116.500 3.000 -RFA C7 C8 C9 120.000 3.000 -RFA C8 C7 N2 116.500 3.000 -RFA C8 C7 C6 120.000 3.000 -RFA N2 C7 C6 116.500 3.000 -RFA C7 N2 RU 120.000 3.000 -RFA C7 N2 C3 127.000 3.000 -RFA RU N2 C3 120.000 3.000 -RFA C7 C6 H61 120.000 3.000 -RFA C7 C6 C5 120.000 3.000 -RFA H61 C6 C5 120.000 3.000 -RFA C6 C5 H51 120.000 3.000 -RFA C6 C5 C4 120.000 3.000 -RFA H51 C5 C4 120.000 3.000 -RFA C5 C4 H41 109.470 3.000 -RFA C5 C4 H42 109.470 3.000 -RFA C5 C4 C3 109.470 3.000 -RFA H41 C4 H42 107.900 3.000 -RFA H41 C4 C3 109.470 3.000 -RFA H42 C4 C3 109.470 3.000 -RFA C4 C3 H32 109.470 3.000 -RFA C4 C3 H31 109.470 3.000 -RFA C4 C3 N2 105.000 3.000 -RFA H32 C3 H31 107.900 3.000 -RFA H32 C3 N2 109.470 3.000 -RFA H31 C3 N2 109.470 3.000 +RFA RU N2 C3 120.6615 5.0 +RFA RU N2 C7 120.6615 5.0 +RFA RU N13 C8 121.5620 5.0 +RFA RU N13 C12 121.5620 5.0 +RFA RU N14 C15 109.47 5.0 +RFA RU N14 C19 109.47 5.0 +RFA RU N25 C20 109.47 5.0 +RFA RU N25 C24 109.47 5.0 +RFA RU N26 C27 120.6615 5.0 +RFA RU N26 C31 120.6615 5.0 +RFA RU N37 C32 120.6615 5.0 +RFA RU N37 C36 120.6615 5.0 +RFA C3 N2 C7 118.677 3.00 +RFA N2 C3 C4 111.943 3.00 +RFA N2 C3 H31 108.747 1.50 +RFA N2 C3 H32 108.747 1.50 +RFA C4 C3 H31 109.822 1.50 +RFA C4 C3 H32 109.822 1.50 +RFA H31 C3 H32 108.110 1.50 +RFA C3 C4 C5 110.905 3.00 +RFA C3 C4 H41 109.796 1.50 +RFA C3 C4 H42 109.796 1.50 +RFA C5 C4 H41 109.138 2.11 +RFA C5 C4 H42 109.138 2.11 +RFA H41 C4 H42 107.785 1.50 +RFA C4 C5 C6 121.400 3.00 +RFA C4 C5 H51 119.100 1.50 +RFA C6 C5 H51 119.499 1.50 +RFA C5 C6 C7 121.186 1.50 +RFA C5 C6 H61 119.258 1.50 +RFA C7 C6 H61 119.556 2.02 +RFA N2 C7 C6 120.848 1.50 +RFA N2 C7 C8 117.237 3.00 +RFA C6 C7 C8 121.915 3.00 +RFA C7 C8 C9 120.717 3.00 +RFA C7 C8 N13 117.421 3.00 +RFA C9 C8 N13 121.861 1.50 +RFA C8 C9 C10 110.612 1.95 +RFA C8 C9 H91 109.102 1.50 +RFA C8 C9 H92 109.102 1.50 +RFA C10 C9 H91 110.000 2.32 +RFA C10 C9 H92 110.000 2.32 +RFA H91 C9 H92 107.762 1.50 +RFA C9 C10 C11 114.506 3.00 +RFA C9 C10 H101 109.893 3.00 +RFA C9 C10 H102 109.893 3.00 +RFA C11 C10 H101 109.231 1.50 +RFA C11 C10 H102 109.231 1.50 +RFA H101 C10 H102 107.975 3.00 +RFA C10 C11 C12 121.667 3.00 +RFA C10 C11 H111 118.406 2.15 +RFA C12 C11 H111 119.927 1.50 +RFA C11 C12 N13 122.646 3.00 +RFA C11 C12 H121 118.472 3.00 +RFA N13 C12 H121 118.881 1.50 +RFA C8 N13 C12 116.876 3.00 +RFA C15 N14 C19 111.133 2.52 +RFA N14 C15 C16 109.396 1.50 +RFA N14 C15 H151 108.644 3.00 +RFA N14 C15 H152 108.644 3.00 +RFA C16 C15 H151 109.822 1.50 +RFA C16 C15 H152 109.822 1.50 +RFA H151 C15 H152 108.110 1.50 +RFA C15 C16 C17 112.013 3.00 +RFA C15 C16 H161 109.796 1.50 +RFA C15 C16 H162 109.796 1.50 +RFA C17 C16 H161 108.781 1.50 +RFA C17 C16 H162 108.781 1.50 +RFA H161 C16 H162 107.732 3.00 +RFA C16 C17 C18 121.736 1.78 +RFA C16 C17 C38 115.236 3.00 +RFA C18 C17 C38 123.028 1.96 +RFA C17 C18 C19 122.740 3.00 +RFA C17 C18 H181 118.662 3.00 +RFA C19 C18 H181 118.598 2.82 +RFA N14 C19 C18 113.561 3.00 +RFA N14 C19 C20 109.378 3.00 +RFA N14 C19 H119 108.335 2.43 +RFA C18 C19 C20 111.831 3.00 +RFA C18 C19 H119 108.545 2.95 +RFA C20 C19 H119 108.654 1.87 +RFA C19 C20 C21 112.583 3.00 +RFA C19 C20 N25 109.378 3.00 +RFA C19 C20 H220 109.196 1.50 +RFA C21 C20 N25 111.943 3.00 +RFA C21 C20 H220 108.939 1.69 +RFA N25 C20 H220 108.335 2.43 +RFA C20 C21 C22 112.203 1.50 +RFA C20 C21 H211 109.153 1.50 +RFA C20 C21 H212 109.153 1.50 +RFA C22 C21 H211 109.154 1.50 +RFA C22 C21 H212 109.154 1.50 +RFA H211 C21 H212 108.004 1.50 +RFA C21 C22 C23 109.566 1.50 +RFA C21 C22 C39 111.879 3.00 +RFA C21 C22 H222 107.539 2.72 +RFA C23 C22 C39 111.879 3.00 +RFA C23 C22 H222 107.539 2.72 +RFA C39 C22 H222 107.709 1.50 +RFA C22 C23 C24 109.541 2.06 +RFA C22 C23 H231 109.154 1.50 +RFA C22 C23 H232 109.154 1.50 +RFA C24 C23 H231 109.382 1.50 +RFA C24 C23 H232 109.382 1.50 +RFA H231 C23 H232 107.941 1.50 +RFA C23 C24 N25 111.177 1.81 +RFA C23 C24 H241 109.419 1.50 +RFA C23 C24 H242 109.419 1.50 +RFA N25 C24 H241 108.644 3.00 +RFA N25 C24 H242 108.644 3.00 +RFA H241 C24 H242 108.110 1.50 +RFA C20 N25 C24 111.133 2.52 +RFA C27 N26 C31 118.677 3.00 +RFA N26 C27 C28 111.829 3.00 +RFA N26 C27 H271 108.747 1.50 +RFA N26 C27 H272 108.747 1.50 +RFA C28 C27 H271 109.642 1.50 +RFA C28 C27 H272 109.642 1.50 +RFA H271 C27 H272 108.110 1.50 +RFA C27 C28 C29 110.773 2.04 +RFA C27 C28 H281 108.527 1.50 +RFA C27 C28 H282 108.527 1.50 +RFA C29 C28 H281 109.441 1.50 +RFA C29 C28 H282 109.441 1.50 +RFA H281 C28 H282 107.996 1.76 +RFA C28 C29 C30 111.674 3.00 +RFA C28 C29 H291 109.593 1.50 +RFA C28 C29 H292 109.593 1.50 +RFA C30 C29 H291 109.554 1.50 +RFA C30 C29 H292 109.554 1.50 +RFA H291 C29 H292 108.037 1.50 +RFA C29 C30 C31 112.816 2.85 +RFA C29 C30 H301 109.217 1.50 +RFA C29 C30 H302 109.217 1.50 +RFA C31 C30 H301 109.102 1.50 +RFA C31 C30 H302 109.102 1.50 +RFA H301 C30 H302 107.762 1.50 +RFA N26 C31 C30 122.351 3.00 +RFA N26 C31 C32 117.177 3.00 +RFA C30 C31 C32 120.473 3.00 +RFA C31 C32 C33 120.473 3.00 +RFA C31 C32 N37 117.177 3.00 +RFA C33 C32 N37 122.351 3.00 +RFA C32 C33 C34 112.816 2.85 +RFA C32 C33 H331 109.102 1.50 +RFA C32 C33 H332 109.102 1.50 +RFA C34 C33 H331 109.217 1.50 +RFA C34 C33 H332 109.217 1.50 +RFA H331 C33 H332 107.762 1.50 +RFA C33 C34 C35 111.674 3.00 +RFA C33 C34 H341 109.554 1.50 +RFA C33 C34 H342 109.554 1.50 +RFA C35 C34 H341 109.593 1.50 +RFA C35 C34 H342 109.593 1.50 +RFA H341 C34 H342 108.037 1.50 +RFA C34 C35 C36 110.773 2.04 +RFA C34 C35 H351 109.441 1.50 +RFA C34 C35 H352 109.441 1.50 +RFA C36 C35 H351 108.527 1.50 +RFA C36 C35 H352 108.527 1.50 +RFA H351 C35 H352 107.996 1.76 +RFA C35 C36 N37 111.829 3.00 +RFA C35 C36 H361 109.642 1.50 +RFA C35 C36 H362 109.642 1.50 +RFA N37 C36 H361 108.747 1.50 +RFA N37 C36 H362 108.747 1.50 +RFA H361 C36 H362 108.110 1.50 +RFA C32 N37 C36 118.677 3.00 +RFA C17 C38 H381 109.586 1.50 +RFA C17 C38 H382 109.586 1.50 +RFA C17 C38 H383 109.586 1.50 +RFA H381 C38 H382 109.274 3.00 +RFA H381 C38 H383 109.274 3.00 +RFA H382 C38 H383 109.274 3.00 +RFA C22 C39 C40 116.483 3.00 +RFA C22 C39 H391 107.696 1.50 +RFA C22 C39 H392 107.696 1.50 +RFA C40 C39 H391 107.985 1.50 +RFA C40 C39 H392 107.985 1.50 +RFA H391 C39 H392 107.221 1.50 +RFA C39 C40 C41 111.923 3.00 +RFA C39 C40 C45 111.923 3.00 +RFA C39 C40 H440 107.275 1.50 +RFA C41 C40 C45 110.144 1.87 +RFA C41 C40 H440 106.995 2.90 +RFA C45 C40 H440 106.995 2.90 +RFA C40 C41 C42 111.528 1.64 +RFA C40 C41 F46 110.524 2.52 +RFA C40 C41 H441 109.306 1.50 +RFA C42 C41 F46 108.740 1.50 +RFA C42 C41 H441 108.962 1.50 +RFA F46 C41 H441 108.886 1.50 +RFA C41 C42 C43 111.528 1.64 +RFA C41 C42 F47 108.740 1.50 +RFA C41 C42 H442 108.962 1.50 +RFA C43 C42 F47 110.524 2.52 +RFA C43 C42 H442 109.306 1.50 +RFA F47 C42 H442 108.886 1.50 +RFA C42 C43 C44 110.144 1.87 +RFA C42 C43 C50 113.115 1.50 +RFA C42 C43 H443 106.995 2.90 +RFA C44 C43 C50 113.115 1.50 +RFA C44 C43 H443 106.995 2.90 +RFA C50 C43 H443 107.576 1.50 +RFA C43 C44 C45 111.528 1.64 +RFA C43 C44 F48 110.524 2.52 +RFA C43 C44 H444 109.306 1.50 +RFA C45 C44 F48 108.740 1.50 +RFA C45 C44 H444 108.962 1.50 +RFA F48 C44 H444 108.886 1.50 +RFA C40 C45 C44 111.528 1.64 +RFA C40 C45 F49 110.524 2.52 +RFA C40 C45 H445 109.306 1.50 +RFA C44 C45 F49 108.740 1.50 +RFA C44 C45 H445 108.962 1.50 +RFA F49 C45 H445 108.886 1.50 +RFA C43 C50 C51 113.115 1.50 +RFA C43 C50 C55 113.115 1.50 +RFA C43 C50 H550 107.576 1.50 +RFA C51 C50 C55 110.144 1.87 +RFA C51 C50 H550 106.995 2.90 +RFA C55 C50 H550 106.995 2.90 +RFA C50 C51 C52 111.528 1.64 +RFA C50 C51 F56 110.524 2.52 +RFA C50 C51 H551 109.306 1.50 +RFA C52 C51 F56 108.740 1.50 +RFA C52 C51 H551 108.962 1.50 +RFA F56 C51 H551 108.886 1.50 +RFA C51 C52 C53 111.173 1.50 +RFA C51 C52 F57 108.740 1.50 +RFA C51 C52 H552 108.962 1.50 +RFA C53 C52 F57 109.405 1.50 +RFA C53 C52 H552 109.340 1.50 +RFA F57 C52 H552 108.886 1.50 +RFA C52 C53 C54 110.616 1.50 +RFA C52 C53 N60 111.209 3.00 +RFA C52 C53 H553 107.704 1.99 +RFA C54 C53 N60 111.209 3.00 +RFA C54 C53 H553 107.704 1.99 +RFA N60 C53 H553 108.115 1.50 +RFA C53 C54 C55 111.173 1.50 +RFA C53 C54 F58 109.405 1.50 +RFA C53 C54 H554 109.340 1.50 +RFA C55 C54 F58 108.740 1.50 +RFA C55 C54 H554 108.962 1.50 +RFA F58 C54 H554 108.886 1.50 +RFA C50 C55 C54 111.528 1.64 +RFA C50 C55 F59 110.524 2.52 +RFA C50 C55 H555 109.306 1.50 +RFA C54 C55 F59 108.740 1.50 +RFA C54 C55 H555 108.962 1.50 +RFA F59 C55 H555 108.886 1.50 +RFA C53 N60 C61 117.690 3.00 +RFA C53 N60 H601 112.405 3.00 +RFA C61 N60 H601 111.632 3.00 +RFA N60 C61 C63 112.924 2.91 +RFA N60 C61 C66 112.924 2.91 +RFA N60 C61 H611 108.178 1.50 +RFA C63 C61 C66 108.684 1.50 +RFA C63 C61 H611 107.782 1.50 +RFA C66 C61 H611 107.782 1.50 +RFA C63 C62 C69 110.017 1.50 +RFA C63 C62 H621 109.666 1.50 +RFA C63 C62 H622 109.666 1.50 +RFA C69 C62 H621 109.753 1.50 +RFA C69 C62 H622 109.753 1.50 +RFA H621 C62 H622 108.202 1.50 +RFA C61 C63 C62 109.584 1.50 +RFA C61 C63 C64 109.584 1.50 +RFA C61 C63 H631 109.541 1.50 +RFA C62 C63 C64 109.248 1.50 +RFA C62 C63 H631 109.497 1.50 +RFA C64 C63 H631 109.497 1.50 +RFA C63 C64 C65 110.017 1.50 +RFA C63 C64 H641 109.666 1.50 +RFA C63 C64 H642 109.666 1.50 +RFA C65 C64 H641 109.753 1.50 +RFA C65 C64 H642 109.753 1.50 +RFA H641 C64 H642 108.202 1.50 +RFA C64 C65 C67 109.647 1.50 +RFA C64 C65 C70 109.647 1.50 +RFA C64 C65 H651 109.507 1.50 +RFA C67 C65 C70 109.647 1.50 +RFA C67 C65 H651 109.507 1.50 +RFA C70 C65 H651 109.507 1.50 +RFA C61 C66 C67 109.584 1.50 +RFA C61 C66 C68 109.584 1.50 +RFA C61 C66 H661 109.541 1.50 +RFA C67 C66 C68 109.248 1.50 +RFA C67 C66 H661 109.497 1.50 +RFA C68 C66 H661 109.497 1.50 +RFA C65 C67 C66 110.017 1.50 +RFA C65 C67 H671 109.753 1.50 +RFA C65 C67 H672 109.753 1.50 +RFA C66 C67 H671 109.666 1.50 +RFA C66 C67 H672 109.666 1.50 +RFA H671 C67 H672 108.202 1.50 +RFA C66 C68 C69 110.017 1.50 +RFA C66 C68 H681 109.666 1.50 +RFA C66 C68 H682 109.666 1.50 +RFA C69 C68 H681 109.753 1.50 +RFA C69 C68 H682 109.753 1.50 +RFA H681 C68 H682 108.202 1.50 +RFA C62 C69 C68 109.647 1.50 +RFA C62 C69 C70 109.647 1.50 +RFA C62 C69 H691 109.507 1.50 +RFA C68 C69 C70 109.647 1.50 +RFA C68 C69 H691 109.507 1.50 +RFA C70 C69 H691 109.507 1.50 +RFA C65 C70 C69 109.536 1.50 +RFA C65 C70 H701 109.753 1.50 +RFA C65 C70 H702 109.753 1.50 +RFA C69 C70 H701 109.753 1.50 +RFA C69 C70 H702 109.753 1.50 +RFA H701 C70 H702 108.202 1.50 +RFA N2 RU N13 90.0 2.69 +RFA N2 RU N14 90.0 2.69 +RFA N2 RU N25 90.0 2.69 +RFA N2 RU N26 90.0 2.69 +RFA N2 RU N37 180.0 3.12 +RFA N13 RU N14 90.0 2.69 +RFA N13 RU N25 180.0 3.12 +RFA N13 RU N26 90.0 2.69 +RFA N13 RU N37 90.0 2.69 +RFA N14 RU N25 90.0 2.69 +RFA N14 RU N26 180.0 3.12 +RFA N14 RU N37 90.0 2.69 +RFA N25 RU N26 90.0 2.69 +RFA N25 RU N37 90.0 2.69 +RFA N26 RU N37 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -847,81 +998,75 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RFA var_1 F59 C55 C54 C53 -60.000 20.000 3 -RFA var_2 C55 C54 C53 C52 -60.000 20.000 3 -RFA var_3 C54 C53 N60 C61 109.935 20.000 3 -RFA var_4 C53 N60 C61 C66 -123.568 20.000 3 -RFA var_5 N60 C61 C63 C64 180.000 20.000 3 -RFA var_6 N60 C61 C66 C68 -60.000 20.000 3 -RFA var_7 C61 C66 C67 C65 60.039 20.000 3 -RFA var_8 C61 C66 C68 C69 -60.000 20.000 3 -RFA var_9 C66 C68 C69 C62 60.000 20.000 3 -RFA var_10 C68 C69 C70 C65 60.033 20.000 3 -RFA var_11 C69 C70 C65 C64 60.013 20.000 3 -RFA var_12 C70 C65 C67 C66 59.992 20.000 3 -RFA var_13 C70 C65 C64 C63 -60.003 20.000 3 -RFA var_14 C65 C64 C63 C61 -60.039 20.000 3 -RFA var_15 C68 C69 C62 C63 -60.000 20.000 3 -RFA var_16 C69 C62 C63 C64 -60.000 20.000 3 -RFA var_17 C54 C53 C52 C51 60.000 20.000 3 -RFA var_18 C53 C52 C51 F56 60.000 20.000 3 -RFA var_19 F59 C55 C50 C43 -60.000 20.000 3 -RFA var_20 C55 C50 C51 C52 60.000 20.000 3 -RFA var_21 C55 C50 C43 C44 -53.353 20.000 3 -RFA var_22 C50 C43 C42 C41 180.000 20.000 3 -RFA var_23 C43 C42 C41 F46 180.000 20.000 3 -RFA var_24 C50 C43 C44 C45 180.000 20.000 3 -RFA var_25 C43 C44 C45 C40 60.000 20.000 3 -RFA var_26 C44 C45 C40 C39 180.000 20.000 3 -RFA var_27 C45 C40 C41 C42 60.000 20.000 3 -RFA var_28 C45 C40 C39 C22 -67.463 20.000 3 -RFA var_29 C40 C39 C22 C23 -171.972 20.000 3 -RFA var_30 C39 C22 C21 C20 180.000 20.000 3 -RFA var_31 C39 C22 C23 C24 180.000 20.000 3 -RFA var_32 C22 C23 C24 N25 -60.000 20.000 3 -RFA var_33 C23 C24 N25 RU 150.000 20.000 1 -RFA var_34 C24 N25 C20 C19 150.000 20.000 1 -RFA var_35 N25 C20 C21 C22 90.000 20.000 3 -RFA var_36 N25 C20 C19 N14 0.000 20.000 3 -RFA var_37 C20 C19 C18 C17 -150.000 20.000 1 -RFA var_38 C19 C18 C17 C16 0.000 20.000 1 -RFA var_39 C18 C17 C38 H381 -0.035 20.000 1 -RFA var_40 C18 C17 C16 C15 30.000 20.000 3 -RFA var_41 C17 C16 C15 N14 0.000 20.000 3 -RFA var_42 C20 C19 N14 RU -60.000 20.000 1 -RFA var_43 C19 N14 C15 C16 -60.000 20.000 1 -RFA var_44 C20 N25 RU N14 0.000 20.000 1 -RFA var_45 C7 N2 RU N13 0.000 20.000 1 -RFA var_46 C19 N14 RU N25 0.000 20.000 1 -RFA var_47 C31 N26 RU N37 0.000 20.000 1 -RFA var_48 C32 N37 RU N26 0.000 20.000 1 -RFA var_49 RU N37 C36 C35 150.000 20.000 1 -RFA var_50 N37 C36 C35 C34 60.000 20.000 3 -RFA var_51 C36 C35 C34 C33 -90.000 20.000 3 -RFA var_52 C35 C34 C33 C32 30.000 20.000 3 -RFA CONST_1 RU N37 C32 C31 0.000 0.000 0 -RFA var_53 N37 C32 C33 C34 0.000 20.000 3 -RFA var_54 N37 C32 C31 N26 0.000 20.000 1 -RFA var_55 C32 C31 C30 C29 -150.000 20.000 3 -RFA var_56 C31 C30 C29 C28 -30.000 20.000 3 -RFA var_57 C30 C29 C28 C27 30.000 20.000 3 -RFA var_58 C29 C28 C27 N26 0.000 20.000 3 -RFA CONST_2 C32 C31 N26 RU 0.000 0.000 0 -RFA var_59 C31 N26 C27 C28 0.000 20.000 1 -RFA var_60 C8 N13 RU N2 0.000 20.000 1 -RFA var_61 RU N13 C12 C11 150.000 20.000 1 -RFA var_62 N13 C12 C11 C10 0.000 20.000 1 -RFA var_63 C12 C11 C10 C9 30.000 20.000 1 -RFA var_64 C11 C10 C9 C8 -60.000 20.000 3 -RFA CONST_3 RU N13 C8 C7 0.000 0.000 0 -RFA var_65 N13 C8 C9 C10 30.000 20.000 3 -RFA var_66 N13 C8 C7 C6 180.000 20.000 1 -RFA CONST_4 C8 C7 N2 RU 0.000 0.000 0 -RFA var_67 C7 N2 C3 C4 30.000 20.000 1 -RFA var_68 C8 C7 C6 C5 150.000 20.000 1 -RFA var_69 C7 C6 C5 C4 0.000 20.000 1 -RFA var_70 C6 C5 C4 C3 60.000 20.000 1 -RFA var_71 C5 C4 C3 N2 -60.000 20.000 3 +RFA sp2_sp3_1 C7 N2 C3 C4 0.000 20.0 6 +RFA sp2_sp2_1 C6 C7 N2 C3 0.000 5.0 1 +RFA sp2_sp2_2 C11 C12 N13 C8 0.000 5.0 1 +RFA sp2_sp3_2 C19 N14 C15 C16 0.000 20.0 6 +RFA sp2_sp3_3 C15 N14 C19 C18 0.000 20.0 6 +RFA sp3_sp3_1 N14 C15 C16 C17 -60.000 10.0 3 +RFA sp2_sp3_4 C38 C17 C16 C15 180.000 20.0 6 +RFA sp2_sp2_3 C38 C17 C18 C19 180.000 5.0 1 +RFA sp2_sp3_5 C16 C17 C38 H381 150.000 20.0 6 +RFA sp2_sp3_6 C17 C18 C19 N14 0.000 20.0 6 +RFA sp3_sp3_2 N14 C19 C20 C21 180.000 10.0 3 +RFA sp3_sp3_3 C19 C20 C21 C22 -60.000 10.0 3 +RFA sp2_sp3_7 C24 N25 C20 C19 120.000 20.0 6 +RFA sp3_sp3_4 C20 C21 C22 C39 60.000 10.0 3 +RFA sp3_sp3_5 N2 C3 C4 C5 -60.000 10.0 3 +RFA sp3_sp3_6 C39 C22 C23 C24 -60.000 10.0 3 +RFA sp3_sp3_7 C21 C22 C39 C40 180.000 10.0 3 +RFA sp3_sp3_8 C22 C23 C24 N25 -60.000 10.0 3 +RFA sp2_sp3_8 C20 N25 C24 C23 0.000 20.0 6 +RFA sp2_sp3_9 C31 N26 C27 C28 0.000 20.0 6 +RFA sp2_sp2_4 C30 C31 N26 C27 0.000 5.0 1 +RFA sp3_sp3_9 N26 C27 C28 C29 -60.000 10.0 3 +RFA sp3_sp3_10 C27 C28 C29 C30 60.000 10.0 3 +RFA sp3_sp3_11 C28 C29 C30 C31 -60.000 10.0 3 +RFA sp2_sp3_10 N26 C31 C30 C29 0.000 20.0 6 +RFA sp2_sp2_5 N26 C31 C32 C33 0.000 5.0 2 +RFA sp2_sp3_11 C6 C5 C4 C3 0.000 20.0 6 +RFA sp2_sp3_12 C31 C32 C33 C34 180.000 20.0 6 +RFA sp2_sp2_6 C31 C32 N37 C36 180.000 5.0 1 +RFA sp3_sp3_12 C32 C33 C34 C35 -60.000 10.0 3 +RFA sp3_sp3_13 C33 C34 C35 C36 60.000 10.0 3 +RFA sp3_sp3_14 C34 C35 C36 N37 -60.000 10.0 3 +RFA sp2_sp3_13 C32 N37 C36 C35 0.000 20.0 6 +RFA sp3_sp3_15 C22 C39 C40 C41 180.000 10.0 3 +RFA sp3_sp3_16 C39 C40 C41 F46 60.000 10.0 3 +RFA sp3_sp3_17 C39 C40 C45 F49 180.000 10.0 3 +RFA sp3_sp3_18 F46 C41 C42 F47 -60.000 10.0 3 +RFA sp2_sp2_7 C4 C5 C6 C7 0.000 5.0 1 +RFA sp3_sp3_19 F47 C42 C43 C44 -60.000 10.0 3 +RFA sp3_sp3_20 C42 C43 C44 F48 60.000 10.0 3 +RFA sp3_sp3_21 C42 C43 C50 C51 -60.000 10.0 3 +RFA sp3_sp3_22 F48 C44 C45 F49 60.000 10.0 3 +RFA sp3_sp3_23 C43 C50 C51 F56 -60.000 10.0 3 +RFA sp3_sp3_24 C43 C50 C55 F59 180.000 10.0 3 +RFA sp3_sp3_25 F56 C51 C52 F57 -60.000 10.0 3 +RFA sp2_sp2_8 C5 C6 C7 N2 0.000 5.0 1 +RFA sp3_sp3_26 F57 C52 C53 N60 180.000 10.0 3 +RFA sp3_sp3_27 N60 C53 C54 F58 -60.000 10.0 3 +RFA sp3_sp3_28 C52 C53 N60 C61 180.000 10.0 3 +RFA sp3_sp3_29 F58 C54 C55 F59 60.000 10.0 3 +RFA sp3_sp3_30 C63 C61 N60 C53 60.000 10.0 3 +RFA sp3_sp3_31 N60 C61 C63 C62 180.000 10.0 3 +RFA sp3_sp3_32 N60 C61 C66 C67 60.000 10.0 3 +RFA sp2_sp2_9 N2 C7 C8 C9 0.000 5.0 2 +RFA sp3_sp3_33 C69 C62 C63 C61 -60.000 10.0 3 +RFA sp3_sp3_34 C63 C62 C69 C68 60.000 10.0 3 +RFA sp3_sp3_35 C61 C63 C64 C65 -60.000 10.0 3 +RFA sp3_sp3_36 C63 C64 C65 C67 60.000 10.0 3 +RFA sp3_sp3_37 C64 C65 C67 C66 -60.000 10.0 3 +RFA sp3_sp3_38 C64 C65 C70 C69 -60.000 10.0 3 +RFA sp3_sp3_39 C61 C66 C67 C65 60.000 10.0 3 +RFA sp3_sp3_40 C61 C66 C68 C69 60.000 10.0 3 +RFA sp3_sp3_41 C66 C68 C69 C62 -60.000 10.0 3 +RFA sp3_sp3_42 C62 C69 C70 C65 60.000 10.0 3 +RFA sp2_sp2_10 C7 C8 N13 C12 180.000 5.0 1 +RFA sp2_sp3_14 C7 C8 C9 C10 180.000 20.0 6 +RFA sp3_sp3_43 C11 C10 C9 C8 -60.000 10.0 3 +RFA sp2_sp3_15 C12 C11 C10 C9 0.000 20.0 6 +RFA sp2_sp2_11 C10 C11 C12 N13 0.000 5.0 1 loop_ _chem_comp_chir.comp_id @@ -931,104 +1076,175 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -RFA chir_01 N14 RU C15 C19 positiv . . . . . -RFA chir_02 C19 N14 C18 C20 negativ . . . . . -RFA chir_03 C20 C19 C21 N25 negativ . . . . . -RFA chir_04 C22 C21 C23 C39 positiv . . . . . -RFA chir_05 N25 RU C20 C24 positiv . . . . . -RFA chir_06 C40 C39 C41 C45 negativ . . . . . -RFA chir_07 C41 C40 C42 F46 negativ . . . . . -RFA chir_08 C42 C41 C43 F47 positiv . . . . . -RFA chir_09 C43 C42 C44 C50 negativ . . . . . -RFA chir_10 C44 C43 C45 F48 negativ . . . . . -RFA chir_11 C45 C40 C44 F49 positiv . . . . . -RFA chir_12 C50 C43 C51 C55 negativ . . . . . -RFA chir_13 C51 C50 C52 F56 positiv . . . . . -RFA chir_14 C52 C51 C53 F57 positiv . . . . . -RFA chir_15 C53 C52 C54 N60 positiv . . . . . -RFA chir_16 C54 C53 C55 F58 positiv . . . . . -RFA chir_17 C55 C50 C54 F59 negativ . . . . . -RFA chir_18 C61 N60 C63 C66 negativ . . . . . -RFA chir_19 C63 C61 C62 C64 negativ . . . . . -RFA chir_20 C65 C64 C67 C70 positiv . . . . . -RFA chir_21 C66 C61 C67 C68 negativ . . . . . -RFA chir_22 C69 C62 C68 C70 negativ . . . . . -RFA chir_23 RU N37 N13 N25 cross4 N2 N26 N14 . . +RFA chir_1 C19 N14 C20 C18 positive +RFA chir_2 C20 N25 C19 C21 negative +RFA chir_3 C22 C21 C23 C39 positive +RFA chir_4 C40 C45 C41 C39 positive +RFA chir_5 C41 F46 C42 C40 positive +RFA chir_6 C42 F47 C41 C43 positive +RFA chir_7 C43 C44 C42 C50 positive +RFA chir_8 C44 F48 C45 C43 positive +RFA chir_9 C45 F49 C44 C40 negative +RFA chir_10 C50 C51 C55 C43 both +RFA chir_11 C51 F56 C52 C50 negative +RFA chir_12 C52 F57 C51 C53 positive +RFA chir_13 C53 N60 C52 C54 both +RFA chir_14 C54 F58 C55 C53 negative +RFA chir_15 C55 F59 C54 C50 positive +RFA chir_16 N60 C53 C61 H601 both +RFA chir_17 C61 N60 C63 C66 both +RFA chir_18 C63 C61 C62 C64 both +RFA chir_19 C65 C64 C67 C70 both +RFA chir_20 C66 C61 C67 C68 both +RFA chir_21 C69 C62 C68 C70 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RFA plan-1 N2 0.020 -RFA plan-1 RU 0.020 -RFA plan-1 C3 0.020 -RFA plan-1 C7 0.020 -RFA plan-2 C5 0.020 -RFA plan-2 C4 0.020 -RFA plan-2 C6 0.020 -RFA plan-2 H51 0.020 -RFA plan-2 H61 0.020 -RFA plan-3 C6 0.020 -RFA plan-3 C5 0.020 -RFA plan-3 C7 0.020 -RFA plan-3 H61 0.020 -RFA plan-3 H51 0.020 -RFA plan-4 C7 0.020 -RFA plan-4 N2 0.020 -RFA plan-4 C6 0.020 -RFA plan-4 C8 0.020 -RFA plan-4 H61 0.020 -RFA plan-5 C8 0.020 -RFA plan-5 C7 0.020 -RFA plan-5 C9 0.020 -RFA plan-5 N13 0.020 -RFA plan-6 C11 0.020 -RFA plan-6 C10 0.020 -RFA plan-6 C12 0.020 -RFA plan-6 H111 0.020 -RFA plan-6 H121 0.020 -RFA plan-7 C12 0.020 -RFA plan-7 C11 0.020 -RFA plan-7 N13 0.020 -RFA plan-7 H121 0.020 -RFA plan-7 H111 0.020 -RFA plan-8 N13 0.020 -RFA plan-8 RU 0.020 -RFA plan-8 C8 0.020 -RFA plan-8 C12 0.020 -RFA plan-8 H121 0.020 -RFA plan-9 C17 0.020 -RFA plan-9 C16 0.020 -RFA plan-9 C18 0.020 -RFA plan-9 C38 0.020 -RFA plan-9 H181 0.020 -RFA plan-10 C18 0.020 -RFA plan-10 C17 0.020 -RFA plan-10 C19 0.020 -RFA plan-10 H181 0.020 -RFA plan-11 N26 0.020 -RFA plan-11 RU 0.020 -RFA plan-11 C27 0.020 -RFA plan-11 C31 0.020 -RFA plan-12 C31 0.020 -RFA plan-12 N26 0.020 -RFA plan-12 C30 0.020 -RFA plan-12 C32 0.020 -RFA plan-13 C32 0.020 -RFA plan-13 C31 0.020 -RFA plan-13 C33 0.020 -RFA plan-13 N37 0.020 -RFA plan-14 N37 0.020 -RFA plan-14 RU 0.020 -RFA plan-14 C32 0.020 -RFA plan-14 C36 0.020 -RFA plan-15 N60 0.020 -RFA plan-15 C53 0.020 -RFA plan-15 C61 0.020 -RFA plan-15 H601 0.020 +RFA plan-11 RU 0.060 +RFA plan-11 N2 0.060 +RFA plan-11 C3 0.060 +RFA plan-11 C7 0.060 +RFA plan-12 RU 0.060 +RFA plan-12 N13 0.060 +RFA plan-12 C8 0.060 +RFA plan-12 C12 0.060 +RFA plan-13 RU 0.060 +RFA plan-13 N26 0.060 +RFA plan-13 C27 0.060 +RFA plan-13 C31 0.060 +RFA plan-14 RU 0.060 +RFA plan-14 N37 0.060 +RFA plan-14 C32 0.060 +RFA plan-14 C36 0.060 +RFA plan-1 C4 0.020 +RFA plan-1 C5 0.020 +RFA plan-1 C6 0.020 +RFA plan-1 H51 0.020 +RFA plan-2 C5 0.020 +RFA plan-2 C6 0.020 +RFA plan-2 C7 0.020 +RFA plan-2 H61 0.020 +RFA plan-3 C6 0.020 +RFA plan-3 C7 0.020 +RFA plan-3 C8 0.020 +RFA plan-3 N2 0.020 +RFA plan-4 C7 0.020 +RFA plan-4 C8 0.020 +RFA plan-4 C9 0.020 +RFA plan-4 N13 0.020 +RFA plan-5 C10 0.020 +RFA plan-5 C11 0.020 +RFA plan-5 C12 0.020 +RFA plan-5 H111 0.020 +RFA plan-6 C11 0.020 +RFA plan-6 C12 0.020 +RFA plan-6 H121 0.020 +RFA plan-6 N13 0.020 +RFA plan-7 C16 0.020 +RFA plan-7 C17 0.020 +RFA plan-7 C18 0.020 +RFA plan-7 C38 0.020 +RFA plan-8 C17 0.020 +RFA plan-8 C18 0.020 +RFA plan-8 C19 0.020 +RFA plan-8 H181 0.020 +RFA plan-9 C30 0.020 +RFA plan-9 C31 0.020 +RFA plan-9 C32 0.020 +RFA plan-9 N26 0.020 +RFA plan-10 C31 0.020 +RFA plan-10 C32 0.020 +RFA plan-10 C33 0.020 +RFA plan-10 N37 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RFA ring-1 N2 NO +RFA ring-1 C3 NO +RFA ring-1 C4 NO +RFA ring-1 C5 NO +RFA ring-1 C6 NO +RFA ring-1 C7 NO +RFA ring-2 C8 NO +RFA ring-2 C9 NO +RFA ring-2 C10 NO +RFA ring-2 C11 NO +RFA ring-2 C12 NO +RFA ring-2 N13 NO +RFA ring-3 N14 NO +RFA ring-3 C15 NO +RFA ring-3 C16 NO +RFA ring-3 C17 NO +RFA ring-3 C18 NO +RFA ring-3 C19 NO +RFA ring-4 C20 NO +RFA ring-4 C21 NO +RFA ring-4 C22 NO +RFA ring-4 C23 NO +RFA ring-4 C24 NO +RFA ring-4 N25 NO +RFA ring-5 N26 NO +RFA ring-5 C27 NO +RFA ring-5 C28 NO +RFA ring-5 C29 NO +RFA ring-5 C30 NO +RFA ring-5 C31 NO +RFA ring-6 C32 NO +RFA ring-6 C33 NO +RFA ring-6 C34 NO +RFA ring-6 C35 NO +RFA ring-6 C36 NO +RFA ring-6 N37 NO +RFA ring-7 C40 NO +RFA ring-7 C41 NO +RFA ring-7 C42 NO +RFA ring-7 C43 NO +RFA ring-7 C44 NO +RFA ring-7 C45 NO +RFA ring-8 C50 NO +RFA ring-8 C51 NO +RFA ring-8 C52 NO +RFA ring-8 C53 NO +RFA ring-8 C54 NO +RFA ring-8 C55 NO +RFA ring-9 C61 NO +RFA ring-9 C62 NO +RFA ring-9 C63 NO +RFA ring-9 C66 NO +RFA ring-9 C68 NO +RFA ring-9 C69 NO +RFA ring-10 C61 NO +RFA ring-10 C63 NO +RFA ring-10 C64 NO +RFA ring-10 C65 NO +RFA ring-10 C66 NO +RFA ring-10 C67 NO +RFA ring-11 C62 NO +RFA ring-11 C63 NO +RFA ring-11 C64 NO +RFA ring-11 C65 NO +RFA ring-11 C69 NO +RFA ring-11 C70 NO +RFA ring-12 C65 NO +RFA ring-12 C66 NO +RFA ring-12 C67 NO +RFA ring-12 C68 NO +RFA ring-12 C69 NO +RFA ring-12 C70 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RFA acedrg 311 'dictionary generator' +RFA 'acedrg_database' 12 'data source' +RFA rdkit 2019.09.1 'Chemoinformatics tool' +RFA servalcat 0.4.93 'optimization tool' +RFA metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RFB.cif b/r/RFB.cif index 6fde34bb6..c0af8f7a4 100644 --- a/r/RFB.cif +++ b/r/RFB.cif @@ -7,163 +7,164 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RFB RFB '. ' NON-POLYMER 145 70 . +RFB RFB "LAMBDA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-C2-ADAMANTANE RUTHENIUM (II)" NON-POLYMER 144 69 . data_comp_RFB loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RFB F59 F F 0.000 0.000 0.000 0.000 -RFB C55 C CH1 0.000 0.152 -0.624 1.244 -RFB H555 H H 0.000 0.307 -1.702 1.096 -RFB C54 C CH1 0.000 1.361 -0.030 1.968 -RFB H554 H H 0.000 1.207 1.048 2.116 -RFB F58 F F 0.000 2.512 -0.235 1.199 -RFB C53 C CH1 0.000 1.528 -0.712 3.327 -RFB H553 H H 0.000 2.397 -0.285 3.847 -RFB N60 N NH1 0.000 1.735 -2.153 3.130 -RFB H601 H H 0.000 1.352 -2.721 2.387 -RFB C61 C CH1 0.000 2.607 -2.608 4.221 -RFB H611 H H 0.000 2.340 -2.081 5.147 -RFB C66 C CH1 0.000 4.065 -2.310 3.866 -RFB H661 H H 0.000 4.193 -1.228 3.722 -RFB C67 C CH2 0.000 4.973 -2.784 5.003 -RFB H672 H H 0.000 4.707 -2.259 5.923 -RFB H671 H H 0.000 6.013 -2.570 4.750 -RFB C68 C CH2 0.000 4.437 -3.045 2.576 -RFB H681 H H 0.000 5.477 -2.831 2.323 -RFB H682 H H 0.000 3.789 -2.705 1.765 -RFB C69 C CH1 0.000 4.257 -4.551 2.778 -RFB H691 H H 0.000 4.524 -5.079 1.851 -RFB C70 C CH2 0.000 5.166 -5.025 3.914 -RFB H701 H H 0.000 6.207 -4.813 3.659 -RFB H702 H H 0.000 5.040 -6.100 4.057 -RFB C65 C CH1 0.000 4.795 -4.290 5.204 -RFB H651 H H 0.000 5.447 -4.630 6.020 -RFB C64 C CH2 0.000 3.337 -4.587 5.559 -RFB H641 H H 0.000 3.073 -4.063 6.480 -RFB H642 H H 0.000 3.210 -5.662 5.704 -RFB C63 C CH1 0.000 2.428 -4.114 4.422 -RFB H631 H H 0.000 1.381 -4.328 4.677 -RFB C62 C CH2 0.000 2.800 -4.849 3.132 -RFB H622 H H 0.000 2.672 -5.924 3.274 -RFB H621 H H 0.000 2.152 -4.511 2.320 -RFB C52 C CH1 0.000 0.270 -0.488 4.168 -RFB H552 H H 0.000 0.115 0.590 4.315 -RFB F57 F F 0.000 0.421 -1.112 5.410 -RFB C51 C CH1 0.000 -0.940 -1.082 3.443 -RFB H551 H H 0.000 -0.786 -2.160 3.295 -RFB F56 F F 0.000 -2.090 -0.877 4.212 -RFB C50 C CH1 0.000 -1.107 -0.400 2.084 -RFB H550 H H 0.000 -1.261 0.678 2.232 -RFB C43 C CH1 0.000 -2.316 -0.994 1.359 -RFB H443 H H 0.000 -2.215 -2.087 1.313 -RFB C42 C CH1 0.000 -3.594 -0.632 2.119 -RFB H442 H H 0.000 -3.541 -1.039 3.139 -RFB F47 F F 0.000 -3.723 0.760 2.179 -RFB C41 C CH1 0.000 -4.804 -1.226 1.395 -RFB H441 H H 0.000 -5.721 -0.967 1.942 -RFB F46 F F 0.000 -4.674 -2.618 1.336 -RFB C44 C CH1 0.000 -2.390 -0.428 -0.060 -RFB H444 H H 0.000 -1.472 -0.688 -0.606 -RFB F48 F F 0.000 -2.518 0.964 -0.001 -RFB C45 C CH1 0.000 -3.599 -1.022 -0.784 -RFB H445 H H 0.000 -3.651 -0.616 -1.803 -RFB F49 F F 0.000 -3.469 -2.414 -0.843 -RFB C40 C CH1 0.000 -4.877 -0.660 -0.024 -RFB H440 H H 0.000 -4.978 0.434 0.022 -RFB C39 C CH2 0.000 -6.087 -1.254 -0.749 -RFB H391 H H 0.000 -6.985 -1.089 -0.151 -RFB H392 H H 0.000 -5.936 -2.326 -0.888 -RFB C22 C CH1 0.000 -6.248 -0.578 -2.112 -RFB H222 H H 0.000 -5.307 -0.662 -2.673 -RFB C21 C CH2 0.000 -6.589 0.906 -1.910 -RFB H212 H H 0.000 -6.604 1.420 -2.873 -RFB H211 H H 0.000 -5.848 1.375 -1.259 -RFB C23 C CH2 0.000 -7.366 -1.270 -2.893 -RFB H231 H H 0.000 -7.173 -2.344 -2.918 -RFB H232 H H 0.000 -7.384 -0.880 -3.913 -RFB C24 C CH2 0.000 -8.720 -1.008 -2.221 -RFB H241 H H 0.000 -8.703 -1.374 -1.192 -RFB H242 H H 0.000 -9.515 -1.514 -2.773 -RFB N25 N NT 0.000 -8.965 0.436 -2.222 -RFB C20 C CH1 0.000 -7.963 0.995 -1.263 -RFB H220 H H 0.000 -7.976 0.416 -0.329 -RFB C19 C CH1 0.000 -8.431 2.406 -0.999 -RFB H119 H H 0.000 -8.532 2.929 -1.961 -RFB C18 C C1 0.000 -7.583 3.240 -0.087 -RFB H181 H H 0.000 -6.602 2.935 0.236 -RFB C17 C C 0.000 -8.135 4.381 0.291 -RFB C38 C CH3 0.000 -7.373 5.305 1.212 -RFB H383 H H 0.000 -7.225 6.240 0.735 -RFB H382 H H 0.000 -7.923 5.450 2.106 -RFB H381 H H 0.000 -6.431 4.878 1.445 -RFB C16 C CH2 0.000 -9.505 4.787 -0.174 -RFB H161 H H 0.000 -9.363 5.518 -0.973 -RFB H162 H H 0.000 -9.997 5.268 0.674 -RFB C15 C CH2 0.000 -10.371 3.636 -0.682 -RFB H152 H H 0.000 -10.468 3.719 -1.766 -RFB H151 H H 0.000 -11.359 3.708 -0.223 -RFB N14 N NT 0.000 -9.767 2.353 -0.342 -RFB RU RU RU 2.000 -10.837 0.791 -1.289 -RFB N37 N N 0.000 -11.433 2.028 -2.786 -RFB C36 C CH2 0.000 -10.679 2.288 -4.025 -RFB H361 H H 0.000 -10.812 1.457 -4.721 -RFB H362 H H 0.000 -9.618 2.403 -3.797 -RFB C35 C CH2 0.000 -11.210 3.577 -4.658 -RFB H351 H H 0.000 -10.771 3.715 -5.649 -RFB H352 H H 0.000 -10.960 4.433 -4.028 -RFB C34 C CH2 0.000 -12.734 3.462 -4.785 -RFB H341 H H 0.000 -12.995 2.493 -5.216 -RFB H342 H H 0.000 -13.111 4.259 -5.428 -RFB C33 C CH2 0.000 -13.357 3.587 -3.395 -RFB H332 H H 0.000 -14.425 3.362 -3.445 -RFB H331 H H 0.000 -13.218 4.601 -3.016 -RFB C32 C C 0.000 -12.666 2.589 -2.456 -RFB C31 C C 0.000 -13.247 2.246 -1.326 -RFB C30 C CH2 0.000 -14.620 2.836 -0.973 -RFB H301 H H 0.000 -15.411 2.282 -1.482 -RFB H302 H H 0.000 -14.666 3.887 -1.267 -RFB C29 C CH2 0.000 -14.808 2.720 0.542 -RFB H291 H H 0.000 -15.817 3.036 0.817 -RFB H292 H H 0.000 -14.078 3.348 1.057 -RFB C28 C CH2 0.000 -14.601 1.255 0.946 -RFB H281 H H 0.000 -15.162 0.603 0.274 -RFB H282 H H 0.000 -14.944 1.101 1.971 -RFB C27 C CH2 0.000 -13.109 0.927 0.851 -RFB H272 H H 0.000 -12.965 -0.150 0.957 -RFB H271 H H 0.000 -12.570 1.445 1.646 -RFB N26 N N 0.000 -12.598 1.366 -0.459 -RFB N13 N N 0.000 -10.422 -0.536 0.184 -RFB C12 C C1 0.000 -9.763 -0.297 1.385 -RFB H121 H H 0.000 -9.656 0.707 1.759 -RFB C11 C C1 0.000 -9.270 -1.321 2.064 -RFB H111 H H 0.000 -8.792 -1.150 3.014 -RFB C10 C CH2 0.000 -9.370 -2.724 1.521 -RFB H101 H H 0.000 -9.255 -3.433 2.343 -RFB H102 H H 0.000 -8.572 -2.881 0.792 -RFB C9 C CH2 0.000 -10.730 -2.938 0.845 -RFB H92 H H 0.000 -11.534 -2.915 1.583 -RFB H91 H H 0.000 -10.750 -3.893 0.316 -RFB C8 C C 0.000 -10.919 -1.792 -0.157 -RFB C7 C C 0.000 -11.541 -1.947 -1.310 -RFB N2 N N 0.000 -11.674 -0.831 -2.160 -RFB C6 C C1 0.000 -12.124 -3.243 -1.778 -RFB H61 H H 0.000 -12.377 -4.026 -1.084 -RFB C5 C C1 0.000 -12.318 -3.389 -3.091 -RFB H51 H H 0.000 -12.734 -4.310 -3.464 -RFB C4 C CH2 0.000 -11.964 -2.291 -4.062 -RFB H41 H H 0.000 -12.512 -2.446 -4.993 -RFB H42 H H 0.000 -10.891 -2.322 -4.262 -RFB C3 C CH2 0.000 -12.337 -0.923 -3.469 -RFB H32 H H 0.000 -13.418 -0.840 -3.337 -RFB H31 H H 0.000 -11.987 -0.114 -4.113 +RFB RU RU RU RU 6.00 6.030 0.961 -17.643 +RFB N2 N2 N NRD6 -1 5.296 -0.206 -16.079 +RFB C3 C3 C CH2 0 3.916 -0.708 -16.025 +RFB C4 C4 C CH2 0 3.549 -1.579 -14.841 +RFB C5 C5 C CR16 0 4.637 -1.839 -13.875 +RFB C6 C6 C CR16 0 5.883 -1.341 -14.024 +RFB C7 C7 C CR6 0 6.231 -0.495 -15.179 +RFB C8 C8 C CR6 0 7.607 0.054 -15.431 +RFB C9 C9 C CH2 0 8.749 -0.233 -14.489 +RFB C10 C10 C CH2 0 10.045 0.484 -14.843 +RFB C11 C11 C CR16 0 10.048 1.241 -16.104 +RFB C12 C12 C CR16 0 8.961 1.356 -16.847 +RFB N13 N13 N NRD6 -1 7.768 0.801 -16.537 +RFB N14 N14 N NRD6 -1 4.153 1.116 -18.611 +RFB C15 C15 C CH2 0 3.917 0.571 -19.962 +RFB C16 C16 C CH2 0 2.435 0.537 -20.282 +RFB C17 C17 C CR6 0 1.597 1.622 -19.624 +RFB C18 C18 C CR16 0 2.104 2.449 -18.706 +RFB C19 C19 C CH1 0 3.564 2.469 -18.335 +RFB C20 C20 C CH1 0 3.908 2.965 -16.906 +RFB C21 C21 C CH2 0 3.501 4.414 -16.601 +RFB C22 C22 C CH1 0 4.545 5.360 -15.948 +RFB C23 C23 C CH2 0 5.885 4.723 -15.543 +RFB C24 C24 C CH2 0 5.872 3.222 -15.416 +RFB N25 N25 N NRD6 -1 5.340 2.640 -16.650 +RFB N26 N26 N NRD6 -1 6.684 -0.628 -18.792 +RFB C27 C27 C CH2 0 6.394 -2.033 -18.478 +RFB C28 C28 C CH2 0 7.363 -3.025 -19.097 +RFB C29 C29 C CH2 0 7.642 -2.732 -20.510 +RFB C30 C30 C CH2 0 7.979 -1.262 -20.786 +RFB C31 C31 C CR6 0 7.376 -0.242 -19.845 +RFB C32 C32 C CR6 0 7.526 1.239 -20.060 +RFB C33 C33 C CH2 0 8.304 1.811 -21.224 +RFB C34 C34 C CH2 0 8.491 3.333 -21.239 +RFB C35 C35 C CH2 0 7.404 4.072 -20.581 +RFB C36 C36 C CH2 0 7.058 3.499 -19.216 +RFB N37 N37 N NRD6 -1 6.935 2.034 -19.190 +RFB C38 C38 C CH3 0 0.157 1.685 -20.065 +RFB C39 C39 C CH2 0 3.898 6.319 -14.896 +RFB C40 C40 C CH1 0 3.610 5.896 -13.419 +RFB C41 C41 C CH1 0 4.018 6.989 -12.406 +RFB C42 C42 C CH1 0 3.862 6.543 -10.961 +RFB C43 C43 C CH1 0 2.437 6.015 -10.641 +RFB C44 C44 C CH1 0 2.019 4.924 -11.662 +RFB C45 C45 C CH1 0 2.194 5.353 -13.114 +RFB F46 F46 F F 0 3.262 8.154 -12.600 +RFB F47 F47 F F 0 4.850 5.582 -10.712 +RFB F48 F48 F F 0 2.748 3.739 -11.494 +RFB F49 F49 F F 0 1.219 6.315 -13.414 +RFB C50 C50 C CH1 0 2.101 5.685 -9.146 +RFB C51 C51 C CH1 0 1.949 6.929 -8.230 +RFB C52 C52 C CH1 0 1.457 6.594 -6.828 +RFB C53 C53 C CH1 0 2.299 5.500 -6.153 +RFB C54 C54 C CH1 0 2.430 4.253 -7.043 +RFB C55 C55 C CH1 0 2.938 4.586 -8.438 +RFB F56 F56 F F 0 3.155 7.626 -8.080 +RFB F57 F57 F F 0 0.119 6.183 -6.899 +RFB F58 F58 F F 0 1.186 3.614 -7.147 +RFB F59 F59 F F 0 4.286 4.949 -8.312 +RFB N60 N60 N N31 0 1.805 5.207 -4.783 +RFB C61 C61 C CH1 0 2.511 4.479 -3.693 +RFB C62 C62 C CH2 0 4.474 6.047 -3.176 +RFB C63 C63 C CH1 0 4.080 4.599 -3.559 +RFB C64 C64 C CH2 0 4.592 3.627 -2.468 +RFB C65 C65 C CH1 0 3.953 4.000 -1.102 +RFB C66 C66 C CH1 0 1.892 4.862 -2.297 +RFB C67 C67 C CH2 0 2.407 3.890 -1.207 +RFB C68 C68 C CH2 0 2.289 6.309 -1.916 +RFB C69 C69 C CH1 0 3.836 6.413 -1.809 +RFB C70 C70 C CH2 0 4.348 5.443 -0.721 +RFB H31 H31 H H 0 3.753 -1.214 -16.848 +RFB H32 H32 H H 0 3.315 0.065 -16.040 +RFB H41 H41 H H 0 3.227 -2.442 -15.166 +RFB H42 H42 H H 0 2.812 -1.162 -14.353 +RFB H51 H51 H H 0 4.450 -2.379 -13.120 +RFB H61 H61 H H 0 6.529 -1.543 -13.371 +RFB H91 H91 H H 0 8.912 -1.202 -14.478 +RFB H92 H92 H H 0 8.482 0.029 -13.581 +RFB H101 H101 H H 0 10.769 -0.186 -14.873 +RFB H102 H102 H H 0 10.267 1.099 -14.103 +RFB H111 H111 H H 0 10.855 1.653 -16.380 +RFB H121 H121 H H 0 9.044 1.850 -17.636 +RFB H151 H151 H H 0 4.280 -0.333 -20.006 +RFB H152 H152 H H 0 4.387 1.119 -20.622 +RFB H161 H161 H H 0 2.070 -0.335 -20.022 +RFB H162 H162 H H 0 2.317 0.598 -21.255 +RFB H181 H181 H H 0 1.514 3.053 -18.272 +RFB H119 H119 H H 0 3.984 3.097 -18.974 +RFB H220 H220 H H 0 3.411 2.396 -16.270 +RFB H211 H211 H H 0 2.713 4.376 -16.021 +RFB H212 H212 H H 0 3.211 4.839 -17.435 +RFB H222 H222 H H 0 4.811 5.930 -16.705 +RFB H231 H231 H H 0 6.184 5.102 -14.691 +RFB H232 H232 H H 0 6.556 4.967 -16.213 +RFB H241 H241 H H 0 5.352 2.965 -14.653 +RFB H242 H242 H H 0 6.766 2.911 -15.280 +RFB H271 H271 H H 0 5.490 -2.235 -18.785 +RFB H272 H272 H H 0 6.409 -2.144 -17.511 +RFB H281 H281 H H 0 6.985 -3.915 -19.019 +RFB H282 H282 H H 0 8.191 -3.004 -18.591 +RFB H291 H291 H H 0 6.868 -2.983 -21.044 +RFB H292 H292 H H 0 8.387 -3.284 -20.803 +RFB H301 H301 H H 0 7.689 -1.052 -21.696 +RFB H302 H302 H H 0 8.952 -1.162 -20.765 +RFB H331 H331 H H 0 7.855 1.548 -22.053 +RFB H332 H332 H H 0 9.191 1.399 -21.236 +RFB H341 H341 H H 0 8.559 3.631 -22.163 +RFB H342 H342 H H 0 9.333 3.551 -20.802 +RFB H351 H351 H H 0 6.610 4.046 -21.138 +RFB H352 H352 H H 0 7.663 5.000 -20.471 +RFB H361 H361 H H 0 6.218 3.887 -18.914 +RFB H362 H362 H H 0 7.748 3.758 -18.577 +RFB H381 H381 H H 0 -0.375 2.135 -19.393 +RFB H382 H382 H H 0 -0.194 0.792 -20.186 +RFB H383 H383 H H 0 0.094 2.171 -20.899 +RFB H391 H391 H H 0 3.050 6.634 -15.280 +RFB H392 H392 H H 0 4.483 7.107 -14.864 +RFB H440 H440 H H 0 4.206 5.137 -13.223 +RFB H441 H441 H H 0 4.981 7.217 -12.553 +RFB H442 H442 H H 0 4.050 7.336 -10.383 +RFB H443 H443 H H 0 1.846 6.776 -10.887 +RFB H444 H444 H H 0 1.052 4.712 -11.520 +RFB H445 H445 H H 0 2.030 4.555 -13.694 +RFB H550 H550 H H 0 1.181 5.308 -9.154 +RFB H551 H551 H H 0 1.285 7.550 -8.647 +RFB H552 H552 H H 0 1.502 7.424 -6.271 +RFB H553 H553 H H 0 3.209 5.877 -6.061 +RFB H554 H554 H H 0 3.075 3.618 -6.617 +RFB H555 H555 H H 0 2.895 3.748 -8.981 +RFB H601 H601 H H 0 0.966 4.931 -4.810 +RFB H611 H611 H H 0 2.314 3.514 -3.839 +RFB H621 H621 H H 0 4.160 6.676 -3.873 +RFB H622 H622 H H 0 5.459 6.124 -3.120 +RFB H631 H631 H H 0 4.501 4.366 -4.417 +RFB H641 H641 H H 0 5.578 3.682 -2.405 +RFB H642 H642 H H 0 4.356 2.697 -2.709 +RFB H651 H651 H H 0 4.281 3.374 -0.404 +RFB H661 H661 H H 0 0.912 4.799 -2.350 +RFB H671 H671 H H 0 1.993 4.113 -0.336 +RFB H672 H672 H H 0 2.149 2.962 -1.435 +RFB H681 H681 H H 0 1.874 6.555 -1.052 +RFB H682 H682 H H 0 1.956 6.941 -2.602 +RFB H691 H691 H H 0 4.087 7.342 -1.566 +RFB H701 H701 H H 0 5.329 5.514 -0.641 +RFB H702 H702 H H 0 3.956 5.680 0.153 loop_ _chem_comp_tree.comp_id @@ -171,333 +172,483 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -RFB F59 n/a C55 START -RFB C55 F59 C50 . -RFB H555 C55 . . -RFB C54 C55 C53 . -RFB H554 C54 . . -RFB F58 C54 . . -RFB C53 C54 C52 . -RFB H553 C53 . . -RFB N60 C53 C61 . -RFB H601 N60 . . -RFB C61 N60 C66 . -RFB H611 C61 . . -RFB C66 C61 C68 . -RFB H661 C66 . . -RFB C67 C66 H671 . -RFB H672 C67 . . -RFB H671 C67 . . -RFB C68 C66 C69 . -RFB H681 C68 . . -RFB H682 C68 . . -RFB C69 C68 C62 . -RFB H691 C69 . . -RFB C70 C69 C65 . -RFB H701 C70 . . -RFB H702 C70 . . -RFB C65 C70 C64 . -RFB H651 C65 . . -RFB C64 C65 C63 . -RFB H641 C64 . . -RFB H642 C64 . . -RFB C63 C64 H631 . -RFB H631 C63 . . -RFB C62 C69 H621 . -RFB H622 C62 . . -RFB H621 C62 . . -RFB C52 C53 C51 . -RFB H552 C52 . . -RFB F57 C52 . . -RFB C51 C52 F56 . -RFB H551 C51 . . -RFB F56 C51 . . -RFB C50 C55 C43 . -RFB H550 C50 . . -RFB C43 C50 C44 . -RFB H443 C43 . . -RFB C42 C43 C41 . -RFB H442 C42 . . -RFB F47 C42 . . -RFB C41 C42 F46 . -RFB H441 C41 . . -RFB F46 C41 . . -RFB C44 C43 C45 . -RFB H444 C44 . . -RFB F48 C44 . . -RFB C45 C44 C40 . -RFB H445 C45 . . -RFB F49 C45 . . -RFB C40 C45 C39 . -RFB H440 C40 . . -RFB C39 C40 C22 . -RFB H391 C39 . . -RFB H392 C39 . . -RFB C22 C39 C23 . -RFB H222 C22 . . -RFB C21 C22 H211 . -RFB H212 C21 . . -RFB H211 C21 . . -RFB C23 C22 C24 . -RFB H231 C23 . . -RFB H232 C23 . . -RFB C24 C23 N25 . -RFB H241 C24 . . -RFB H242 C24 . . -RFB N25 C24 RU . -RFB C20 N25 C19 . -RFB H220 C20 . . -RFB C19 C20 N14 . -RFB H119 C19 . . -RFB C18 C19 C17 . -RFB H181 C18 . . -RFB C17 C18 C16 . -RFB C38 C17 H381 . -RFB H383 C38 . . -RFB H382 C38 . . -RFB H381 C38 . . -RFB C16 C17 C15 . -RFB H161 C16 . . -RFB H162 C16 . . -RFB C15 C16 H151 . -RFB H152 C15 . . -RFB H151 C15 . . -RFB N14 C19 . . -RFB RU N25 N13 . -RFB N37 RU C32 . -RFB C36 N37 C35 . -RFB H361 C36 . . -RFB H362 C36 . . -RFB C35 C36 C34 . -RFB H351 C35 . . -RFB H352 C35 . . -RFB C34 C35 C33 . -RFB H341 C34 . . -RFB H342 C34 . . -RFB C33 C34 H331 . -RFB H332 C33 . . -RFB H331 C33 . . -RFB C32 N37 C31 . -RFB C31 C32 N26 . -RFB C30 C31 C29 . -RFB H301 C30 . . -RFB H302 C30 . . -RFB C29 C30 C28 . -RFB H291 C29 . . -RFB H292 C29 . . -RFB C28 C29 C27 . -RFB H281 C28 . . -RFB H282 C28 . . -RFB C27 C28 H271 . -RFB H272 C27 . . -RFB H271 C27 . . -RFB N26 C31 . . -RFB N13 RU C8 . -RFB C12 N13 C11 . -RFB H121 C12 . . -RFB C11 C12 C10 . -RFB H111 C11 . . -RFB C10 C11 C9 . -RFB H101 C10 . . -RFB H102 C10 . . -RFB C9 C10 H91 . -RFB H92 C9 . . -RFB H91 C9 . . -RFB C8 N13 C7 . -RFB C7 C8 C6 . -RFB N2 C7 . . -RFB C6 C7 C5 . -RFB H61 C6 . . -RFB C5 C6 C4 . -RFB H51 C5 . . -RFB C4 C5 C3 . -RFB H41 C4 . . -RFB H42 C4 . . -RFB C3 C4 H31 . -RFB H32 C3 . . -RFB H31 C3 . END -RFB RU N2 . ADD -RFB RU N14 . ADD -RFB RU N26 . ADD -RFB N2 C3 . ADD -RFB C8 C9 . ADD -RFB N14 C15 . ADD -RFB C20 C21 . ADD -RFB N26 C27 . ADD -RFB C32 C33 . ADD -RFB C40 C41 . ADD -RFB C50 C51 . ADD -RFB C61 C63 . ADD -RFB C62 C63 . ADD -RFB C65 C67 . ADD +RFB F59 n/a C55 START +RFB C55 F59 C50 . +RFB H555 C55 . . +RFB C54 C55 C53 . +RFB H554 C54 . . +RFB F58 C54 . . +RFB C53 C54 C52 . +RFB H553 C53 . . +RFB N60 C53 C61 . +RFB H601 N60 . . +RFB C61 N60 C66 . +RFB H611 C61 . . +RFB C66 C61 C68 . +RFB H661 C66 . . +RFB C67 C66 H671 . +RFB H672 C67 . . +RFB H671 C67 . . +RFB C68 C66 C69 . +RFB H681 C68 . . +RFB H682 C68 . . +RFB C69 C68 C62 . +RFB H691 C69 . . +RFB C70 C69 C65 . +RFB H701 C70 . . +RFB H702 C70 . . +RFB C65 C70 C64 . +RFB H651 C65 . . +RFB C64 C65 C63 . +RFB H641 C64 . . +RFB H642 C64 . . +RFB C63 C64 H631 . +RFB H631 C63 . . +RFB C62 C69 H621 . +RFB H622 C62 . . +RFB H621 C62 . . +RFB C52 C53 C51 . +RFB H552 C52 . . +RFB F57 C52 . . +RFB C51 C52 F56 . +RFB H551 C51 . . +RFB F56 C51 . . +RFB C50 C55 C43 . +RFB H550 C50 . . +RFB C43 C50 C44 . +RFB H443 C43 . . +RFB C42 C43 C41 . +RFB H442 C42 . . +RFB F47 C42 . . +RFB C41 C42 F46 . +RFB H441 C41 . . +RFB F46 C41 . . +RFB C44 C43 C45 . +RFB H444 C44 . . +RFB F48 C44 . . +RFB C45 C44 C40 . +RFB H445 C45 . . +RFB F49 C45 . . +RFB C40 C45 C39 . +RFB H440 C40 . . +RFB C39 C40 C22 . +RFB H391 C39 . . +RFB H392 C39 . . +RFB C22 C39 C23 . +RFB H222 C22 . . +RFB C21 C22 H211 . +RFB H212 C21 . . +RFB H211 C21 . . +RFB C23 C22 C24 . +RFB H231 C23 . . +RFB H232 C23 . . +RFB C24 C23 N25 . +RFB H241 C24 . . +RFB H242 C24 . . +RFB N25 C24 RU . +RFB C20 N25 C19 . +RFB H220 C20 . . +RFB C19 C20 N14 . +RFB H119 C19 . . +RFB C18 C19 C17 . +RFB H181 C18 . . +RFB C17 C18 C16 . +RFB C38 C17 H381 . +RFB H383 C38 . . +RFB H382 C38 . . +RFB H381 C38 . . +RFB C16 C17 C15 . +RFB H161 C16 . . +RFB H162 C16 . . +RFB C15 C16 H151 . +RFB H152 C15 . . +RFB H151 C15 . . +RFB N14 C19 . . +RFB RU N25 N13 . +RFB N37 RU C32 . +RFB C36 N37 C35 . +RFB H361 C36 . . +RFB H362 C36 . . +RFB C35 C36 C34 . +RFB H351 C35 . . +RFB H352 C35 . . +RFB C34 C35 C33 . +RFB H341 C34 . . +RFB H342 C34 . . +RFB C33 C34 H331 . +RFB H332 C33 . . +RFB H331 C33 . . +RFB C32 N37 C31 . +RFB C31 C32 N26 . +RFB C30 C31 C29 . +RFB H301 C30 . . +RFB H302 C30 . . +RFB C29 C30 C28 . +RFB H291 C29 . . +RFB H292 C29 . . +RFB C28 C29 C27 . +RFB H281 C28 . . +RFB H282 C28 . . +RFB C27 C28 H271 . +RFB H272 C27 . . +RFB H271 C27 . . +RFB N26 C31 . . +RFB N13 RU C8 . +RFB C12 N13 C11 . +RFB H121 C12 . . +RFB C11 C12 C10 . +RFB H111 C11 . . +RFB C10 C11 C9 . +RFB H101 C10 . . +RFB H102 C10 . . +RFB C9 C10 H91 . +RFB H92 C9 . . +RFB H91 C9 . . +RFB C8 N13 C7 . +RFB C7 C8 C6 . +RFB N2 C7 . . +RFB C6 C7 C5 . +RFB H61 C6 . . +RFB C5 C6 C4 . +RFB H51 C5 . . +RFB C4 C5 C3 . +RFB H41 C4 . . +RFB H42 C4 . . +RFB C3 C4 H31 . +RFB H32 C3 . . +RFB H31 C3 . END +RFB RU N2 . ADD +RFB RU N14 . ADD +RFB RU N26 . ADD +RFB N2 C3 . ADD +RFB C8 C9 . ADD +RFB N14 C15 . ADD +RFB C20 C21 . ADD +RFB N26 C27 . ADD +RFB C32 C33 . ADD +RFB C40 C41 . ADD +RFB C50 C51 . ADD +RFB C61 C63 . ADD +RFB C62 C63 . ADD +RFB C65 C67 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RFB N2 N[6](C[6]C[6]HH)(C[6]C[6]2){1|C<3>,1|C<4>,1|N<2>,3|H<1>} +RFB C3 C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|H<1>,2|C<3>} +RFB C4 C[6](C[6]N[6]HH)(C[6]C[6]H)(H)2{1|C<3>,1|H<1>} +RFB C5 C[6](C[6]C[6]HH)(C[6]C[6]H)(H){1|C<3>,1|N<2>,2|H<1>} +RFB C6 C[6](C[6]C[6]N[6])(C[6]C[6]H)(H){1|N<2>,2|C<4>,2|H<1>} +RFB C7 C[6](C[6]C[6]N[6])(C[6]C[6]H)(N[6]C[6]){1|C<3>,2|C<4>,5|H<1>} +RFB C8 C[6](C[6]C[6]N[6])(C[6]C[6]HH)(N[6]C[6]){1|C<4>,2|C<3>,4|H<1>} +RFB C9 C[6](C[6]C[6]N[6])(C[6]C[6]HH)(H)2{1|H<1>,1|N<2>,2|C<3>} +RFB C10 C[6](C[6]C[6]HH)(C[6]C[6]H)(H)2{1|C<3>,1|H<1>,1|N<2>} +RFB C11 C[6](C[6]C[6]HH)(C[6]N[6]H)(H){1|C<3>,2|H<1>} +RFB C12 C[6](C[6]C[6]H)(N[6]C[6])(H){1|C<3>,1|C<4>,2|H<1>} +RFB N13 N[6](C[6]C[6]2)(C[6]C[6]H){1|C<3>,1|C<4>,1|N<2>,3|H<1>} +RFB N14 N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>} +RFB C15 C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<3>,1|H<1>,2|C<4>} +RFB C16 C[6](C[6]N[6]HH)(C[6]C[6]C)(H)2{1|C<4>,1|H<1>} +RFB C17 C[6](C[6]C[6]HH)(C[6]C[6]H)(CH3){1|C<4>,1|N<2>,3|H<1>} +RFB C18 C[6](C[6]C[6]N[6]H)(C[6]C[6]C)(H){1|N<2>,2|C<4>,3|H<1>} +RFB C19 C[6](C[6]C[6]N[6]H)(C[6]C[6]H)(N[6]C[6])(H){4|C<4>,4|H<1>} +RFB C20 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){1|C<3>,3|C<4>,4|H<1>} +RFB C21 C[6](C[6]C[6]N[6]H)(C[6]C[6]CH)(H)2{1|C<3>,1|C<4>,1|N<2>,3|H<1>} +RFB C22 C[6](C[6]C[6]HH)2(CC[6]HH)(H){1|C<4>,1|N<2>,3|H<1>} +RFB C23 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +RFB C24 C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|H<1>,3|C<4>} +RFB N25 N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,5|H<1>} +RFB N26 N[6](C[6]C[6]HH)(C[6]C[6]2){1|N<2>,2|C<4>,4|H<1>} +RFB C27 C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +RFB C28 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<3>,2|H<1>} +RFB C29 C[6](C[6]C[6]HH)2(H)2{1|C<3>,1|N<2>,2|H<1>} +RFB C30 C[6](C[6]C[6]N[6])(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,2|H<1>} +RFB C31 C[6](C[6]C[6]N[6])(C[6]C[6]HH)(N[6]C[6]){3|C<4>,6|H<1>} +RFB C32 C[6](C[6]C[6]N[6])(C[6]C[6]HH)(N[6]C[6]){3|C<4>,6|H<1>} +RFB C33 C[6](C[6]C[6]N[6])(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,2|H<1>} +RFB C34 C[6](C[6]C[6]HH)2(H)2{1|C<3>,1|N<2>,2|H<1>} +RFB C35 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<3>,2|H<1>} +RFB C36 C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +RFB N37 N[6](C[6]C[6]HH)(C[6]C[6]2){1|N<2>,2|C<4>,4|H<1>} +RFB C38 C(C[6]C[6]2)(H)3 +RFB C39 C(C[6]C[6]2H)2(H)2 +RFB C40 C[6](C[6]C[6]FH)2(CC[6]HH)(H){1|C<4>,2|F<1>,2|H<1>} +RFB C41 C[6](C[6]C[6]CH)(C[6]C[6]FH)(F)(H){1|F<1>,2|C<4>,2|H<1>} +RFB C42 C[6](C[6]C[6]2H)(C[6]C[6]FH)(F)(H){1|F<1>,3|H<1>,4|C<4>} +RFB C43 C[6](C[6]C[6]2H)(C[6]C[6]FH)2(H){3|C<4>,4|F<1>,4|H<1>} +RFB C44 C[6](C[6]C[6]2H)(C[6]C[6]FH)(F)(H){1|F<1>,3|H<1>,4|C<4>} +RFB C45 C[6](C[6]C[6]CH)(C[6]C[6]FH)(F)(H){1|F<1>,2|C<4>,2|H<1>} +RFB F46 F(C[6]C[6]2H) +RFB F47 F(C[6]C[6]2H) +RFB F48 F(C[6]C[6]2H) +RFB F49 F(C[6]C[6]2H) +RFB C50 C[6](C[6]C[6]2H)(C[6]C[6]FH)2(H){3|C<4>,4|F<1>,4|H<1>} +RFB C51 C[6](C[6]C[6]2H)(C[6]C[6]FH)(F)(H){1|F<1>,1|N<3>,3|C<4>,3|H<1>} +RFB C52 C[6](C[6]C[6]FH)(C[6]C[6]HN)(F)(H){1|F<1>,2|C<4>,2|H<1>} +RFB C53 C[6](C[6]C[6]FH)2(NC[6,6]H)(H){1|C<4>,2|F<1>,2|H<1>} +RFB C54 C[6](C[6]C[6]FH)(C[6]C[6]HN)(F)(H){1|F<1>,2|C<4>,2|H<1>} +RFB C55 C[6](C[6]C[6]2H)(C[6]C[6]FH)(F)(H){1|F<1>,1|N<3>,3|C<4>,3|H<1>} +RFB F56 F(C[6]C[6]2H) +RFB F57 F(C[6]C[6]2H) +RFB F58 F(C[6]C[6]2H) +RFB F59 F(C[6]C[6]2H) +RFB N60 N(C[6,6]C[3x6]2H)(C[6]C[6]2H)(H) +RFB C61 C[6,6](C[3x6]C[6,6]2H)2(NC[6]H)(H){2|C<4>,8|H<1>} +RFB C62 C[6,6](C[3x6]C[6,6]2H)2(H)2{1|N<3>,2|C<4>,7|H<1>} +RFB C63 C[3x6](C[6,6]C[3x6]HH)2(C[6,6]C[3x6]HN)(H){3|C<4>,3|H<1>} +RFB C64 C[6,6](C[3x6]C[6,6]2H)2(H)2{1|N<3>,2|C<4>,7|H<1>} +RFB C65 C[3x6](C[6,6]C[3x6]HH)3(H){3|C<4>,3|H<1>} +RFB C66 C[3x6](C[6,6]C[3x6]HH)2(C[6,6]C[3x6]HN)(H){3|C<4>,3|H<1>} +RFB C67 C[6,6](C[3x6]C[6,6]2H)2(H)2{1|N<3>,2|C<4>,7|H<1>} +RFB C68 C[6,6](C[3x6]C[6,6]2H)2(H)2{1|N<3>,2|C<4>,7|H<1>} +RFB C69 C[3x6](C[6,6]C[3x6]HH)3(H){3|C<4>,3|H<1>} +RFB C70 C[6,6](C[3x6]C[6,6]2H)2(H)2{2|C<4>,8|H<1>} +RFB H31 H(C[6]C[6]N[6]H) +RFB H32 H(C[6]C[6]N[6]H) +RFB H41 H(C[6]C[6]2H) +RFB H42 H(C[6]C[6]2H) +RFB H51 H(C[6]C[6]2) +RFB H61 H(C[6]C[6]2) +RFB H91 H(C[6]C[6]2H) +RFB H92 H(C[6]C[6]2H) +RFB H101 H(C[6]C[6]2H) +RFB H102 H(C[6]C[6]2H) +RFB H111 H(C[6]C[6]2) +RFB H121 H(C[6]C[6]N[6]) +RFB H151 H(C[6]C[6]N[6]H) +RFB H152 H(C[6]C[6]N[6]H) +RFB H161 H(C[6]C[6]2H) +RFB H162 H(C[6]C[6]2H) +RFB H181 H(C[6]C[6]2) +RFB H119 H(C[6]C[6]2N[6]) +RFB H220 H(C[6]C[6]2N[6]) +RFB H211 H(C[6]C[6]2H) +RFB H212 H(C[6]C[6]2H) +RFB H222 H(C[6]C[6]2C) +RFB H231 H(C[6]C[6]2H) +RFB H232 H(C[6]C[6]2H) +RFB H241 H(C[6]C[6]N[6]H) +RFB H242 H(C[6]C[6]N[6]H) +RFB H271 H(C[6]C[6]N[6]H) +RFB H272 H(C[6]C[6]N[6]H) +RFB H281 H(C[6]C[6]2H) +RFB H282 H(C[6]C[6]2H) +RFB H291 H(C[6]C[6]2H) +RFB H292 H(C[6]C[6]2H) +RFB H301 H(C[6]C[6]2H) +RFB H302 H(C[6]C[6]2H) +RFB H331 H(C[6]C[6]2H) +RFB H332 H(C[6]C[6]2H) +RFB H341 H(C[6]C[6]2H) +RFB H342 H(C[6]C[6]2H) +RFB H351 H(C[6]C[6]2H) +RFB H352 H(C[6]C[6]2H) +RFB H361 H(C[6]C[6]N[6]H) +RFB H362 H(C[6]C[6]N[6]H) +RFB H381 H(CC[6]HH) +RFB H382 H(CC[6]HH) +RFB H383 H(CC[6]HH) +RFB H391 H(CC[6]2H) +RFB H392 H(CC[6]2H) +RFB H440 H(C[6]C[6]2C) +RFB H441 H(C[6]C[6]2F) +RFB H442 H(C[6]C[6]2F) +RFB H443 H(C[6]C[6]3) +RFB H444 H(C[6]C[6]2F) +RFB H445 H(C[6]C[6]2F) +RFB H550 H(C[6]C[6]3) +RFB H551 H(C[6]C[6]2F) +RFB H552 H(C[6]C[6]2F) +RFB H553 H(C[6]C[6]2N) +RFB H554 H(C[6]C[6]2F) +RFB H555 H(C[6]C[6]2F) +RFB H601 H(NC[6,6]C[6]) +RFB H611 H(C[6,6]C[3x6]2N) +RFB H621 H(C[6,6]C[3x6]2H) +RFB H622 H(C[6,6]C[3x6]2H) +RFB H631 H(C[3x6]C[6,6]3) +RFB H641 H(C[6,6]C[3x6]2H) +RFB H642 H(C[6,6]C[3x6]2H) +RFB H651 H(C[3x6]C[6,6]3) +RFB H661 H(C[3x6]C[6,6]3) +RFB H671 H(C[6,6]C[3x6]2H) +RFB H672 H(C[6,6]C[3x6]2H) +RFB H681 H(C[6,6]C[3x6]2H) +RFB H682 H(C[6,6]C[3x6]2H) +RFB H691 H(C[3x6]C[6,6]3) +RFB H701 H(C[6,6]C[3x6]2H) +RFB H702 H(C[6,6]C[3x6]2H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RFB RU N2 single 2.023 0.020 2.023 0.020 -RFB N13 RU single 2.025 0.020 2.025 0.020 -RFB RU N14 single 2.117 0.020 2.117 0.020 -RFB RU N25 single 2.122 0.020 2.122 0.020 -RFB RU N26 single 2.030 0.020 2.030 0.020 -RFB N37 RU single 2.031 0.020 2.031 0.020 -RFB N2 C3 single 1.455 0.020 1.455 0.020 -RFB N2 C7 single 1.330 0.020 1.330 0.020 -RFB C3 C4 single 1.524 0.020 1.524 0.020 -RFB H31 C3 single 1.089 0.010 0.989 0.005 -RFB H32 C3 single 1.089 0.010 0.989 0.005 -RFB C4 C5 single 1.510 0.020 1.510 0.020 -RFB H41 C4 single 1.089 0.010 0.989 0.005 -RFB H42 C4 single 1.089 0.010 0.989 0.005 -RFB C5 C6 double 1.330 0.020 1.330 0.020 -RFB H51 C5 single 1.082 0.013 0.975 0.010 -RFB C6 C7 single 1.475 0.020 1.475 0.020 -RFB H61 C6 single 1.082 0.013 0.975 0.010 -RFB C7 C8 double 1.330 0.020 1.330 0.020 -RFB C8 C9 single 1.510 0.020 1.510 0.020 -RFB C8 N13 single 1.330 0.020 1.330 0.020 -RFB C9 C10 single 1.524 0.020 1.524 0.020 -RFB H91 C9 single 1.089 0.010 0.989 0.005 -RFB H92 C9 single 1.089 0.010 0.989 0.005 -RFB C10 C11 single 1.510 0.020 1.510 0.020 -RFB H101 C10 single 1.089 0.010 0.989 0.005 -RFB H102 C10 single 1.089 0.010 0.989 0.005 -RFB C11 C12 double 1.330 0.020 1.330 0.020 -RFB H111 C11 single 1.082 0.013 0.975 0.010 -RFB C12 N13 single 1.260 0.020 1.260 0.020 -RFB H121 C12 single 1.082 0.013 0.975 0.010 -RFB N14 C15 single 1.469 0.020 1.469 0.020 -RFB N14 C19 single 1.469 0.020 1.469 0.020 -RFB C15 C16 single 1.524 0.020 1.524 0.020 -RFB H151 C15 single 1.089 0.010 0.989 0.005 -RFB H152 C15 single 1.089 0.010 0.989 0.005 -RFB C16 C17 single 1.510 0.020 1.510 0.020 -RFB H161 C16 single 1.089 0.010 0.989 0.005 -RFB H162 C16 single 1.089 0.010 0.989 0.005 -RFB C17 C18 double 1.340 0.020 1.340 0.020 -RFB C38 C17 single 1.500 0.020 1.500 0.020 -RFB C18 C19 single 1.510 0.020 1.510 0.020 -RFB H181 C18 single 1.082 0.013 0.975 0.010 -RFB C19 C20 single 1.524 0.020 1.524 0.020 -RFB H119 C19 single 1.089 0.010 0.989 0.005 -RFB C20 C21 single 1.524 0.020 1.524 0.020 -RFB C20 N25 single 1.469 0.020 1.469 0.020 -RFB H220 C20 single 1.089 0.010 0.989 0.005 -RFB C21 C22 single 1.524 0.020 1.524 0.020 -RFB H211 C21 single 1.089 0.010 0.989 0.005 -RFB H212 C21 single 1.089 0.010 0.989 0.005 -RFB C23 C22 single 1.524 0.020 1.524 0.020 -RFB C22 C39 single 1.524 0.020 1.524 0.020 -RFB H222 C22 single 1.089 0.010 0.989 0.005 -RFB C24 C23 single 1.524 0.020 1.524 0.020 -RFB H231 C23 single 1.089 0.010 0.989 0.005 -RFB H232 C23 single 1.089 0.010 0.989 0.005 -RFB N25 C24 single 1.469 0.020 1.469 0.020 -RFB H241 C24 single 1.089 0.010 0.989 0.005 -RFB H242 C24 single 1.089 0.010 0.989 0.005 -RFB N26 C27 single 1.455 0.020 1.455 0.020 -RFB N26 C31 single 1.330 0.020 1.330 0.020 -RFB C27 C28 single 1.524 0.020 1.524 0.020 -RFB H271 C27 single 1.089 0.010 0.989 0.005 -RFB H272 C27 single 1.089 0.010 0.989 0.005 -RFB C28 C29 single 1.524 0.020 1.524 0.020 -RFB H281 C28 single 1.089 0.010 0.989 0.005 -RFB H282 C28 single 1.089 0.010 0.989 0.005 -RFB C29 C30 single 1.524 0.020 1.524 0.020 -RFB H291 C29 single 1.089 0.010 0.989 0.005 -RFB H292 C29 single 1.089 0.010 0.989 0.005 -RFB C30 C31 single 1.510 0.020 1.510 0.020 -RFB H301 C30 single 1.089 0.010 0.989 0.005 -RFB H302 C30 single 1.089 0.010 0.989 0.005 -RFB C31 C32 double 1.330 0.020 1.330 0.020 -RFB C32 C33 single 1.510 0.020 1.510 0.020 -RFB C32 N37 single 1.330 0.020 1.330 0.020 -RFB C33 C34 single 1.524 0.020 1.524 0.020 -RFB H331 C33 single 1.089 0.010 0.989 0.005 -RFB H332 C33 single 1.089 0.010 0.989 0.005 -RFB C34 C35 single 1.524 0.020 1.524 0.020 -RFB H341 C34 single 1.089 0.010 0.989 0.005 -RFB H342 C34 single 1.089 0.010 0.989 0.005 -RFB C35 C36 single 1.524 0.020 1.524 0.020 -RFB H351 C35 single 1.089 0.010 0.989 0.005 -RFB H352 C35 single 1.089 0.010 0.989 0.005 -RFB C36 N37 single 1.455 0.020 1.455 0.020 -RFB H361 C36 single 1.089 0.010 0.989 0.005 -RFB H362 C36 single 1.089 0.010 0.989 0.005 -RFB H381 C38 single 1.089 0.010 0.989 0.005 -RFB H382 C38 single 1.089 0.010 0.989 0.005 -RFB H383 C38 single 1.089 0.010 0.989 0.005 -RFB C39 C40 single 1.524 0.020 1.524 0.020 -RFB H391 C39 single 1.089 0.010 0.989 0.005 -RFB H392 C39 single 1.089 0.010 0.989 0.005 -RFB C40 C41 single 1.524 0.020 1.524 0.020 -RFB C40 C45 single 1.524 0.020 1.524 0.020 -RFB H440 C40 single 1.089 0.010 0.989 0.005 -RFB C41 C42 single 1.524 0.020 1.524 0.020 -RFB F46 C41 single 1.370 0.020 1.370 0.020 -RFB H441 C41 single 1.089 0.010 0.989 0.005 -RFB C42 C43 single 1.524 0.020 1.524 0.020 -RFB F47 C42 single 1.370 0.020 1.370 0.020 -RFB H442 C42 single 1.089 0.010 0.989 0.005 -RFB C44 C43 single 1.524 0.020 1.524 0.020 -RFB C43 C50 single 1.524 0.020 1.524 0.020 -RFB H443 C43 single 1.089 0.010 0.989 0.005 -RFB C45 C44 single 1.524 0.020 1.524 0.020 -RFB F48 C44 single 1.370 0.020 1.370 0.020 -RFB H444 C44 single 1.089 0.010 0.989 0.005 -RFB F49 C45 single 1.370 0.020 1.370 0.020 -RFB H445 C45 single 1.089 0.010 0.989 0.005 -RFB C50 C51 single 1.524 0.020 1.524 0.020 -RFB C50 C55 single 1.524 0.020 1.524 0.020 -RFB H550 C50 single 1.089 0.010 0.989 0.005 -RFB C51 C52 single 1.524 0.020 1.524 0.020 -RFB F56 C51 single 1.370 0.020 1.370 0.020 -RFB H551 C51 single 1.089 0.010 0.989 0.005 -RFB C52 C53 single 1.524 0.020 1.524 0.020 -RFB F57 C52 single 1.370 0.020 1.370 0.020 -RFB H552 C52 single 1.089 0.010 0.989 0.005 -RFB C53 C54 single 1.524 0.020 1.524 0.020 -RFB N60 C53 single 1.450 0.020 1.450 0.020 -RFB H553 C53 single 1.089 0.010 0.989 0.005 -RFB C54 C55 single 1.524 0.020 1.524 0.020 -RFB F58 C54 single 1.370 0.020 1.370 0.020 -RFB H554 C54 single 1.089 0.010 0.989 0.005 -RFB C55 F59 single 1.370 0.020 1.370 0.020 -RFB H555 C55 single 1.089 0.010 0.989 0.005 -RFB C61 N60 single 1.450 0.020 1.450 0.020 -RFB H601 N60 single 1.036 0.016 0.914 0.007 -RFB C61 C63 single 1.524 0.020 1.524 0.020 -RFB C66 C61 single 1.524 0.020 1.524 0.020 -RFB H611 C61 single 1.089 0.010 0.989 0.005 -RFB C62 C63 single 1.524 0.020 1.524 0.020 -RFB C62 C69 single 1.524 0.020 1.524 0.020 -RFB H621 C62 single 1.089 0.010 0.989 0.005 -RFB H622 C62 single 1.089 0.010 0.989 0.005 -RFB C63 C64 single 1.524 0.020 1.524 0.020 -RFB H631 C63 single 1.089 0.010 0.989 0.005 -RFB C64 C65 single 1.524 0.020 1.524 0.020 -RFB H641 C64 single 1.089 0.010 0.989 0.005 -RFB H642 C64 single 1.089 0.010 0.989 0.005 -RFB C65 C67 single 1.524 0.020 1.524 0.020 -RFB C65 C70 single 1.524 0.020 1.524 0.020 -RFB H651 C65 single 1.089 0.010 0.989 0.005 -RFB C67 C66 single 1.524 0.020 1.524 0.020 -RFB C68 C66 single 1.524 0.020 1.524 0.020 -RFB H661 C66 single 1.089 0.010 0.989 0.005 -RFB H671 C67 single 1.089 0.010 0.989 0.005 -RFB H672 C67 single 1.089 0.010 0.989 0.005 -RFB C69 C68 single 1.524 0.020 1.524 0.020 -RFB H681 C68 single 1.089 0.010 0.989 0.005 -RFB H682 C68 single 1.089 0.010 0.989 0.005 -RFB C70 C69 single 1.524 0.020 1.524 0.020 -RFB H691 C69 single 1.089 0.010 0.989 0.005 -RFB H701 C70 single 1.089 0.010 0.989 0.005 -RFB H702 C70 single 1.089 0.010 0.989 0.005 +RFB RU N2 SINGLE n 2.07 0.06 2.07 0.06 +RFB RU N13 SINGLE n 2.07 0.06 2.07 0.06 +RFB RU N14 SINGLE n 2.07 0.06 2.07 0.06 +RFB RU N25 SINGLE n 2.07 0.06 2.07 0.06 +RFB RU N26 SINGLE n 2.07 0.06 2.07 0.06 +RFB RU N37 SINGLE n 2.07 0.06 2.07 0.06 +RFB N2 C3 SINGLE n 1.461 0.0100 1.461 0.0100 +RFB N2 C7 SINGLE n 1.294 0.0200 1.294 0.0200 +RFB C3 C4 SINGLE n 1.507 0.0128 1.507 0.0128 +RFB C4 C5 SINGLE n 1.464 0.0200 1.464 0.0200 +RFB C5 C6 DOUBLE n 1.340 0.0200 1.340 0.0200 +RFB C6 C7 SINGLE n 1.453 0.0163 1.453 0.0163 +RFB C7 C8 DOUBLE n 1.484 0.0124 1.484 0.0124 +RFB C8 C9 SINGLE n 1.498 0.0100 1.498 0.0100 +RFB C8 N13 SINGLE n 1.301 0.0200 1.301 0.0200 +RFB C9 C10 SINGLE n 1.506 0.0200 1.506 0.0200 +RFB C10 C11 SINGLE n 1.464 0.0200 1.464 0.0200 +RFB C11 C12 DOUBLE n 1.320 0.0100 1.320 0.0100 +RFB C12 N13 SINGLE n 1.336 0.0158 1.336 0.0158 +RFB N14 C15 SINGLE n 1.447 0.0200 1.447 0.0200 +RFB N14 C19 SINGLE n 1.467 0.0200 1.467 0.0200 +RFB C15 C16 SINGLE n 1.507 0.0128 1.507 0.0128 +RFB C16 C17 SINGLE n 1.500 0.0153 1.500 0.0153 +RFB C17 C18 DOUBLE n 1.329 0.0100 1.329 0.0100 +RFB C17 C38 SINGLE n 1.502 0.0100 1.502 0.0100 +RFB C18 C19 SINGLE n 1.499 0.0100 1.499 0.0100 +RFB C19 C20 SINGLE n 1.532 0.0131 1.532 0.0131 +RFB C20 C21 SINGLE n 1.517 0.0115 1.517 0.0115 +RFB C20 N25 SINGLE n 1.467 0.0200 1.467 0.0200 +RFB C21 C22 SINGLE n 1.526 0.0117 1.526 0.0117 +RFB C22 C23 SINGLE n 1.520 0.0100 1.520 0.0100 +RFB C22 C39 SINGLE n 1.525 0.0175 1.525 0.0175 +RFB C23 C24 SINGLE n 1.506 0.0100 1.506 0.0100 +RFB C24 N25 SINGLE n 1.463 0.0200 1.463 0.0200 +RFB N26 C27 SINGLE n 1.462 0.0100 1.462 0.0100 +RFB N26 C31 SINGLE n 1.290 0.0163 1.290 0.0163 +RFB C27 C28 SINGLE n 1.507 0.0194 1.507 0.0194 +RFB C28 C29 SINGLE n 1.458 0.0200 1.458 0.0200 +RFB C29 C30 SINGLE n 1.516 0.0200 1.516 0.0200 +RFB C30 C31 SINGLE n 1.502 0.0100 1.502 0.0100 +RFB C31 C32 DOUBLE n 1.477 0.0137 1.477 0.0137 +RFB C32 C33 SINGLE n 1.502 0.0100 1.502 0.0100 +RFB C32 N37 SINGLE n 1.290 0.0163 1.290 0.0163 +RFB C33 C34 SINGLE n 1.516 0.0200 1.516 0.0200 +RFB C34 C35 SINGLE n 1.458 0.0200 1.458 0.0200 +RFB C35 C36 SINGLE n 1.507 0.0194 1.507 0.0194 +RFB C36 N37 SINGLE n 1.462 0.0100 1.462 0.0100 +RFB C39 C40 SINGLE n 1.525 0.0175 1.525 0.0175 +RFB C40 C41 SINGLE n 1.525 0.0135 1.525 0.0135 +RFB C40 C45 SINGLE n 1.525 0.0135 1.525 0.0135 +RFB C41 C42 SINGLE n 1.511 0.0107 1.511 0.0107 +RFB C41 F46 SINGLE n 1.400 0.0118 1.400 0.0118 +RFB C42 C43 SINGLE n 1.532 0.0100 1.532 0.0100 +RFB C42 F47 SINGLE n 1.400 0.0118 1.400 0.0118 +RFB C43 C44 SINGLE n 1.532 0.0100 1.532 0.0100 +RFB C43 C50 SINGLE n 1.539 0.0100 1.539 0.0100 +RFB C44 C45 SINGLE n 1.511 0.0107 1.511 0.0107 +RFB C44 F48 SINGLE n 1.400 0.0118 1.400 0.0118 +RFB C45 F49 SINGLE n 1.400 0.0118 1.400 0.0118 +RFB C50 C51 SINGLE n 1.532 0.0100 1.532 0.0100 +RFB C50 C55 SINGLE n 1.532 0.0100 1.532 0.0100 +RFB C51 C52 SINGLE n 1.511 0.0107 1.511 0.0107 +RFB C51 F56 SINGLE n 1.400 0.0118 1.400 0.0118 +RFB C52 C53 SINGLE n 1.520 0.0124 1.520 0.0124 +RFB C52 F57 SINGLE n 1.400 0.0118 1.400 0.0118 +RFB C53 C54 SINGLE n 1.520 0.0124 1.520 0.0124 +RFB C53 N60 SINGLE n 1.473 0.0115 1.473 0.0115 +RFB C54 C55 SINGLE n 1.511 0.0107 1.511 0.0107 +RFB C54 F58 SINGLE n 1.400 0.0118 1.400 0.0118 +RFB C55 F59 SINGLE n 1.400 0.0118 1.400 0.0118 +RFB N60 C61 SINGLE n 1.473 0.0115 1.473 0.0115 +RFB C61 C63 SINGLE n 1.540 0.0140 1.540 0.0140 +RFB C61 C66 SINGLE n 1.540 0.0140 1.540 0.0140 +RFB C62 C63 SINGLE n 1.534 0.0100 1.534 0.0100 +RFB C62 C69 SINGLE n 1.532 0.0129 1.532 0.0129 +RFB C63 C64 SINGLE n 1.534 0.0100 1.534 0.0100 +RFB C64 C65 SINGLE n 1.532 0.0129 1.532 0.0129 +RFB C65 C67 SINGLE n 1.532 0.0129 1.532 0.0129 +RFB C65 C70 SINGLE n 1.531 0.0100 1.531 0.0100 +RFB C66 C67 SINGLE n 1.534 0.0100 1.534 0.0100 +RFB C66 C68 SINGLE n 1.534 0.0100 1.534 0.0100 +RFB C68 C69 SINGLE n 1.532 0.0129 1.532 0.0129 +RFB C69 C70 SINGLE n 1.531 0.0100 1.531 0.0100 +RFB C3 H31 SINGLE n 1.092 0.0100 0.980 0.0116 +RFB C3 H32 SINGLE n 1.092 0.0100 0.980 0.0116 +RFB C4 H41 SINGLE n 1.092 0.0100 0.977 0.0200 +RFB C4 H42 SINGLE n 1.092 0.0100 0.977 0.0200 +RFB C5 H51 SINGLE n 1.085 0.0150 0.946 0.0200 +RFB C6 H61 SINGLE n 1.085 0.0150 0.942 0.0156 +RFB C9 H91 SINGLE n 1.092 0.0100 0.982 0.0117 +RFB C9 H92 SINGLE n 1.092 0.0100 0.982 0.0117 +RFB C10 H101 SINGLE n 1.092 0.0100 0.987 0.0200 +RFB C10 H102 SINGLE n 1.092 0.0100 0.987 0.0200 +RFB C11 H111 SINGLE n 1.085 0.0150 0.947 0.0200 +RFB C12 H121 SINGLE n 1.085 0.0150 0.940 0.0200 +RFB C15 H151 SINGLE n 1.092 0.0100 0.977 0.0200 +RFB C15 H152 SINGLE n 1.092 0.0100 0.977 0.0200 +RFB C16 H161 SINGLE n 1.092 0.0100 0.980 0.0190 +RFB C16 H162 SINGLE n 1.092 0.0100 0.980 0.0190 +RFB C18 H181 SINGLE n 1.085 0.0150 0.947 0.0194 +RFB C19 H119 SINGLE n 1.092 0.0100 0.988 0.0200 +RFB C20 H220 SINGLE n 1.092 0.0100 0.987 0.0177 +RFB C21 H211 SINGLE n 1.092 0.0100 0.979 0.0166 +RFB C21 H212 SINGLE n 1.092 0.0100 0.979 0.0166 +RFB C22 H222 SINGLE n 1.092 0.0100 0.984 0.0174 +RFB C23 H231 SINGLE n 1.092 0.0100 0.979 0.0100 +RFB C23 H232 SINGLE n 1.092 0.0100 0.979 0.0100 +RFB C24 H241 SINGLE n 1.092 0.0100 0.957 0.0111 +RFB C24 H242 SINGLE n 1.092 0.0100 0.957 0.0111 +RFB C27 H271 SINGLE n 1.092 0.0100 0.975 0.0100 +RFB C27 H272 SINGLE n 1.092 0.0100 0.975 0.0100 +RFB C28 H281 SINGLE n 1.092 0.0100 0.970 0.0100 +RFB C28 H282 SINGLE n 1.092 0.0100 0.970 0.0100 +RFB C29 H291 SINGLE n 1.092 0.0100 0.973 0.0119 +RFB C29 H292 SINGLE n 1.092 0.0100 0.973 0.0119 +RFB C30 H301 SINGLE n 1.092 0.0100 0.978 0.0164 +RFB C30 H302 SINGLE n 1.092 0.0100 0.978 0.0164 +RFB C33 H331 SINGLE n 1.092 0.0100 0.978 0.0164 +RFB C33 H332 SINGLE n 1.092 0.0100 0.978 0.0164 +RFB C34 H341 SINGLE n 1.092 0.0100 0.973 0.0119 +RFB C34 H342 SINGLE n 1.092 0.0100 0.973 0.0119 +RFB C35 H351 SINGLE n 1.092 0.0100 0.970 0.0100 +RFB C35 H352 SINGLE n 1.092 0.0100 0.970 0.0100 +RFB C36 H361 SINGLE n 1.092 0.0100 0.975 0.0100 +RFB C36 H362 SINGLE n 1.092 0.0100 0.975 0.0100 +RFB C38 H381 SINGLE n 1.092 0.0100 0.967 0.0130 +RFB C38 H382 SINGLE n 1.092 0.0100 0.967 0.0130 +RFB C38 H383 SINGLE n 1.092 0.0100 0.967 0.0130 +RFB C39 H391 SINGLE n 1.092 0.0100 0.981 0.0162 +RFB C39 H392 SINGLE n 1.092 0.0100 0.981 0.0162 +RFB C40 H440 SINGLE n 1.092 0.0100 0.984 0.0174 +RFB C41 H441 SINGLE n 1.092 0.0100 1.000 0.0100 +RFB C42 H442 SINGLE n 1.092 0.0100 1.000 0.0100 +RFB C43 H443 SINGLE n 1.092 0.0100 0.991 0.0163 +RFB C44 H444 SINGLE n 1.092 0.0100 1.000 0.0100 +RFB C45 H445 SINGLE n 1.092 0.0100 1.000 0.0100 +RFB C50 H550 SINGLE n 1.092 0.0100 0.991 0.0163 +RFB C51 H551 SINGLE n 1.092 0.0100 1.000 0.0100 +RFB C52 H552 SINGLE n 1.092 0.0100 1.000 0.0100 +RFB C53 H553 SINGLE n 1.092 0.0100 0.989 0.0102 +RFB C54 H554 SINGLE n 1.092 0.0100 1.000 0.0100 +RFB C55 H555 SINGLE n 1.092 0.0100 1.000 0.0100 +RFB N60 H601 SINGLE n 1.018 0.0520 0.874 0.0200 +RFB C61 H611 SINGLE n 1.092 0.0100 0.992 0.0200 +RFB C62 H621 SINGLE n 1.092 0.0100 0.989 0.0100 +RFB C62 H622 SINGLE n 1.092 0.0100 0.989 0.0100 +RFB C63 H631 SINGLE n 1.092 0.0100 0.984 0.0131 +RFB C64 H641 SINGLE n 1.092 0.0100 0.989 0.0100 +RFB C64 H642 SINGLE n 1.092 0.0100 0.989 0.0100 +RFB C65 H651 SINGLE n 1.092 0.0100 0.993 0.0179 +RFB C66 H661 SINGLE n 1.092 0.0100 0.984 0.0131 +RFB C67 H671 SINGLE n 1.092 0.0100 0.989 0.0100 +RFB C67 H672 SINGLE n 1.092 0.0100 0.989 0.0100 +RFB C68 H681 SINGLE n 1.092 0.0100 0.989 0.0100 +RFB C68 H682 SINGLE n 1.092 0.0100 0.989 0.0100 +RFB C69 H691 SINGLE n 1.092 0.0100 0.993 0.0179 +RFB C70 H701 SINGLE n 1.092 0.0100 0.985 0.0155 +RFB C70 H702 SINGLE n 1.092 0.0100 0.985 0.0155 loop_ _chem_comp_angle.comp_id @@ -506,336 +657,336 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RFB F59 C55 H555 109.500 3.000 -RFB F59 C55 C54 109.500 3.000 -RFB F59 C55 C50 109.500 3.000 -RFB H555 C55 C54 108.340 3.000 -RFB H555 C55 C50 108.340 3.000 -RFB C54 C55 C50 111.000 3.000 -RFB C55 C54 H554 108.340 3.000 -RFB C55 C54 F58 109.500 3.000 -RFB C55 C54 C53 111.000 3.000 -RFB H554 C54 F58 109.500 3.000 -RFB H554 C54 C53 108.340 3.000 -RFB F58 C54 C53 109.500 3.000 -RFB C54 C53 H553 108.340 3.000 -RFB C54 C53 N60 110.000 3.000 -RFB C54 C53 C52 111.000 3.000 -RFB H553 C53 N60 108.550 3.000 -RFB H553 C53 C52 108.340 3.000 -RFB N60 C53 C52 110.000 3.000 -RFB C53 N60 H601 118.500 3.000 -RFB C53 N60 C61 120.000 3.000 -RFB H601 N60 C61 118.500 3.000 -RFB N60 C61 H611 108.550 3.000 -RFB N60 C61 C66 110.000 3.000 -RFB N60 C61 C63 110.000 3.000 -RFB H611 C61 C66 108.340 3.000 -RFB H611 C61 C63 108.340 3.000 -RFB C66 C61 C63 111.000 3.000 -RFB C61 C66 H661 108.340 3.000 -RFB C61 C66 C67 111.000 3.000 -RFB C61 C66 C68 111.000 3.000 -RFB H661 C66 C67 108.340 3.000 -RFB H661 C66 C68 108.340 3.000 -RFB C67 C66 C68 109.470 3.000 -RFB C66 C67 H672 109.470 3.000 -RFB C66 C67 H671 109.470 3.000 -RFB C66 C67 C65 111.000 3.000 -RFB H672 C67 H671 107.900 3.000 -RFB H672 C67 C65 109.470 3.000 -RFB H671 C67 C65 109.470 3.000 -RFB C66 C68 H681 109.470 3.000 -RFB C66 C68 H682 109.470 3.000 -RFB C66 C68 C69 111.000 3.000 -RFB H681 C68 H682 107.900 3.000 -RFB H681 C68 C69 109.470 3.000 -RFB H682 C68 C69 109.470 3.000 -RFB C68 C69 H691 108.340 3.000 -RFB C68 C69 C70 109.470 3.000 -RFB C68 C69 C62 109.470 3.000 -RFB H691 C69 C70 108.340 3.000 -RFB H691 C69 C62 108.340 3.000 -RFB C70 C69 C62 109.470 3.000 -RFB C69 C70 H701 109.470 3.000 -RFB C69 C70 H702 109.470 3.000 -RFB C69 C70 C65 111.000 3.000 -RFB H701 C70 H702 107.900 3.000 -RFB H701 C70 C65 109.470 3.000 -RFB H702 C70 C65 109.470 3.000 -RFB C70 C65 H651 108.340 3.000 -RFB C70 C65 C64 109.470 3.000 -RFB C70 C65 C67 109.470 3.000 -RFB H651 C65 C64 108.340 3.000 -RFB H651 C65 C67 108.340 3.000 -RFB C64 C65 C67 109.470 3.000 -RFB C65 C64 H641 109.470 3.000 -RFB C65 C64 H642 109.470 3.000 -RFB C65 C64 C63 111.000 3.000 -RFB H641 C64 H642 107.900 3.000 -RFB H641 C64 C63 109.470 3.000 -RFB H642 C64 C63 109.470 3.000 -RFB C64 C63 H631 108.340 3.000 -RFB C64 C63 C61 111.000 3.000 -RFB C64 C63 C62 109.470 3.000 -RFB C61 C63 C62 111.000 3.000 -RFB H631 C63 C61 108.340 3.000 -RFB H631 C63 C62 108.340 3.000 -RFB C69 C62 H622 109.470 3.000 -RFB C69 C62 H621 109.470 3.000 -RFB C69 C62 C63 111.000 3.000 -RFB H622 C62 H621 107.900 3.000 -RFB H622 C62 C63 109.470 3.000 -RFB H621 C62 C63 109.470 3.000 -RFB C53 C52 H552 108.340 3.000 -RFB C53 C52 F57 109.500 3.000 -RFB C53 C52 C51 111.000 3.000 -RFB H552 C52 F57 109.500 3.000 -RFB H552 C52 C51 108.340 3.000 -RFB F57 C52 C51 109.500 3.000 -RFB C52 C51 H551 108.340 3.000 -RFB C52 C51 F56 109.500 3.000 -RFB C52 C51 C50 111.000 3.000 -RFB H551 C51 F56 109.500 3.000 -RFB H551 C51 C50 108.340 3.000 -RFB F56 C51 C50 109.500 3.000 -RFB C55 C50 H550 108.340 3.000 -RFB C55 C50 C43 111.000 3.000 -RFB C55 C50 C51 111.000 3.000 -RFB H550 C50 C43 108.340 3.000 -RFB H550 C50 C51 108.340 3.000 -RFB C43 C50 C51 111.000 3.000 -RFB C50 C43 H443 108.340 3.000 -RFB C50 C43 C42 111.000 3.000 -RFB C50 C43 C44 111.000 3.000 -RFB H443 C43 C42 108.340 3.000 -RFB H443 C43 C44 108.340 3.000 -RFB C42 C43 C44 111.000 3.000 -RFB C43 C42 H442 108.340 3.000 -RFB C43 C42 F47 109.500 3.000 -RFB C43 C42 C41 111.000 3.000 -RFB H442 C42 F47 109.500 3.000 -RFB H442 C42 C41 108.340 3.000 -RFB F47 C42 C41 109.500 3.000 -RFB C42 C41 H441 108.340 3.000 -RFB C42 C41 F46 109.500 3.000 -RFB C42 C41 C40 111.000 3.000 -RFB H441 C41 F46 109.500 3.000 -RFB H441 C41 C40 108.340 3.000 -RFB F46 C41 C40 109.500 3.000 -RFB C43 C44 H444 108.340 3.000 -RFB C43 C44 F48 109.500 3.000 -RFB C43 C44 C45 111.000 3.000 -RFB H444 C44 F48 109.500 3.000 -RFB H444 C44 C45 108.340 3.000 -RFB F48 C44 C45 109.500 3.000 -RFB C44 C45 H445 108.340 3.000 -RFB C44 C45 F49 109.500 3.000 -RFB C44 C45 C40 111.000 3.000 -RFB H445 C45 F49 109.500 3.000 -RFB H445 C45 C40 108.340 3.000 -RFB F49 C45 C40 109.500 3.000 -RFB C45 C40 H440 108.340 3.000 -RFB C45 C40 C39 111.000 3.000 -RFB C45 C40 C41 111.000 3.000 -RFB H440 C40 C39 108.340 3.000 -RFB H440 C40 C41 108.340 3.000 -RFB C39 C40 C41 111.000 3.000 -RFB C40 C39 H391 109.470 3.000 -RFB C40 C39 H392 109.470 3.000 -RFB C40 C39 C22 111.000 3.000 -RFB H391 C39 H392 107.900 3.000 -RFB H391 C39 C22 109.470 3.000 -RFB H392 C39 C22 109.470 3.000 -RFB C39 C22 H222 108.340 3.000 -RFB C39 C22 C21 109.470 3.000 -RFB C39 C22 C23 109.470 3.000 -RFB H222 C22 C21 108.340 3.000 -RFB H222 C22 C23 108.340 3.000 -RFB C21 C22 C23 109.470 3.000 -RFB C22 C21 H212 109.470 3.000 -RFB C22 C21 H211 109.470 3.000 -RFB C22 C21 C20 111.000 3.000 -RFB H212 C21 H211 107.900 3.000 -RFB H212 C21 C20 109.470 3.000 -RFB H211 C21 C20 109.470 3.000 -RFB C22 C23 H231 109.470 3.000 -RFB C22 C23 H232 109.470 3.000 -RFB C22 C23 C24 111.000 3.000 -RFB H231 C23 H232 107.900 3.000 -RFB H231 C23 C24 109.470 3.000 -RFB H232 C23 C24 109.470 3.000 -RFB C23 C24 H241 109.470 3.000 -RFB C23 C24 H242 109.470 3.000 -RFB C23 C24 N25 109.470 3.000 -RFB H241 C24 H242 107.900 3.000 -RFB H241 C24 N25 109.470 3.000 -RFB H242 C24 N25 109.470 3.000 -RFB C24 N25 C20 109.470 3.000 -RFB C24 N25 RU 109.500 3.000 -RFB C20 N25 RU 109.500 3.000 -RFB N25 C20 H220 109.500 3.000 -RFB N25 C20 C19 109.500 3.000 -RFB N25 C20 C21 109.500 3.000 -RFB H220 C20 C19 108.340 3.000 -RFB H220 C20 C21 108.340 3.000 -RFB C19 C20 C21 111.000 3.000 -RFB C20 C19 H119 108.340 3.000 -RFB C20 C19 C18 109.470 3.000 -RFB C20 C19 N14 109.500 3.000 -RFB H119 C19 C18 108.810 3.000 -RFB H119 C19 N14 109.500 3.000 -RFB C18 C19 N14 109.500 3.000 -RFB C19 C18 H181 120.000 3.000 -RFB C19 C18 C17 120.500 3.000 -RFB H181 C18 C17 120.000 3.000 -RFB C18 C17 C38 120.000 3.000 -RFB C18 C17 C16 120.000 3.000 -RFB C38 C17 C16 120.000 3.000 -RFB C17 C38 H383 109.470 3.000 -RFB C17 C38 H382 109.470 3.000 -RFB C17 C38 H381 109.470 3.000 -RFB H383 C38 H382 109.470 3.000 -RFB H383 C38 H381 109.470 3.000 -RFB H382 C38 H381 109.470 3.000 -RFB C17 C16 H161 109.470 3.000 -RFB C17 C16 H162 109.470 3.000 -RFB C17 C16 C15 109.470 3.000 -RFB H161 C16 H162 107.900 3.000 -RFB H161 C16 C15 109.470 3.000 -RFB H162 C16 C15 109.470 3.000 -RFB C16 C15 H152 109.470 3.000 -RFB C16 C15 H151 109.470 3.000 -RFB C16 C15 N14 109.470 3.000 -RFB H152 C15 H151 107.900 3.000 -RFB H152 C15 N14 109.470 3.000 -RFB H151 C15 N14 109.470 3.000 -RFB C19 N14 RU 109.500 3.000 -RFB C19 N14 C15 109.470 3.000 -RFB RU N14 C15 109.500 3.000 -RFB N25 RU N37 90.000 3.000 -RFB N25 RU N13 90.000 3.000 -RFB N25 RU N2 90.000 3.000 -RFB N25 RU N14 90.000 3.000 -RFB N25 RU N26 180.000 3.000 -RFB N37 RU N13 180.000 3.000 -RFB N2 RU N14 180.000 3.000 -RFB N2 RU N26 90.000 3.000 -RFB N14 RU N26 90.000 3.000 -RFB N37 RU N2 90.000 3.000 -RFB N13 RU N2 90.000 3.000 -RFB N37 RU N14 90.000 3.000 -RFB N13 RU N14 90.000 3.000 -RFB N37 RU N26 90.000 3.000 -RFB N13 RU N26 90.000 3.000 -RFB RU N37 C36 120.000 3.000 -RFB RU N37 C32 120.000 3.000 -RFB C36 N37 C32 127.000 3.000 -RFB N37 C36 H361 109.470 3.000 -RFB N37 C36 H362 109.470 3.000 -RFB N37 C36 C35 105.000 3.000 -RFB H361 C36 H362 107.900 3.000 -RFB H361 C36 C35 109.470 3.000 -RFB H362 C36 C35 109.470 3.000 -RFB C36 C35 H351 109.470 3.000 -RFB C36 C35 H352 109.470 3.000 -RFB C36 C35 C34 111.000 3.000 -RFB H351 C35 H352 107.900 3.000 -RFB H351 C35 C34 109.470 3.000 -RFB H352 C35 C34 109.470 3.000 -RFB C35 C34 H341 109.470 3.000 -RFB C35 C34 H342 109.470 3.000 -RFB C35 C34 C33 111.000 3.000 -RFB H341 C34 H342 107.900 3.000 -RFB H341 C34 C33 109.470 3.000 -RFB H342 C34 C33 109.470 3.000 -RFB C34 C33 H332 109.470 3.000 -RFB C34 C33 H331 109.470 3.000 -RFB C34 C33 C32 109.470 3.000 -RFB H332 C33 H331 107.900 3.000 -RFB H332 C33 C32 109.470 3.000 -RFB H331 C33 C32 109.470 3.000 -RFB N37 C32 C31 116.500 3.000 -RFB N37 C32 C33 116.500 3.000 -RFB C31 C32 C33 120.000 3.000 -RFB C32 C31 C30 120.000 3.000 -RFB C32 C31 N26 116.500 3.000 -RFB C30 C31 N26 116.500 3.000 -RFB C31 C30 H301 109.470 3.000 -RFB C31 C30 H302 109.470 3.000 -RFB C31 C30 C29 109.470 3.000 -RFB H301 C30 H302 107.900 3.000 -RFB H301 C30 C29 109.470 3.000 -RFB H302 C30 C29 109.470 3.000 -RFB C30 C29 H291 109.470 3.000 -RFB C30 C29 H292 109.470 3.000 -RFB C30 C29 C28 111.000 3.000 -RFB H291 C29 H292 107.900 3.000 -RFB H291 C29 C28 109.470 3.000 -RFB H292 C29 C28 109.470 3.000 -RFB C29 C28 H281 109.470 3.000 -RFB C29 C28 H282 109.470 3.000 -RFB C29 C28 C27 111.000 3.000 -RFB H281 C28 H282 107.900 3.000 -RFB H281 C28 C27 109.470 3.000 -RFB H282 C28 C27 109.470 3.000 -RFB C28 C27 H272 109.470 3.000 -RFB C28 C27 H271 109.470 3.000 -RFB C28 C27 N26 105.000 3.000 -RFB H272 C27 H271 107.900 3.000 -RFB H272 C27 N26 109.470 3.000 -RFB H271 C27 N26 109.470 3.000 -RFB C31 N26 RU 120.000 3.000 -RFB C31 N26 C27 127.000 3.000 -RFB RU N26 C27 120.000 3.000 -RFB RU N13 C12 120.000 3.000 -RFB RU N13 C8 120.000 3.000 -RFB C12 N13 C8 120.000 3.000 -RFB N13 C12 H121 120.000 3.000 -RFB N13 C12 C11 120.000 3.000 -RFB H121 C12 C11 120.000 3.000 -RFB C12 C11 H111 120.000 3.000 -RFB C12 C11 C10 120.000 3.000 -RFB H111 C11 C10 120.000 3.000 -RFB C11 C10 H101 109.470 3.000 -RFB C11 C10 H102 109.470 3.000 -RFB C11 C10 C9 109.470 3.000 -RFB H101 C10 H102 107.900 3.000 -RFB H101 C10 C9 109.470 3.000 -RFB H102 C10 C9 109.470 3.000 -RFB C10 C9 H92 109.470 3.000 -RFB C10 C9 H91 109.470 3.000 -RFB C10 C9 C8 109.470 3.000 -RFB H92 C9 H91 107.900 3.000 -RFB H92 C9 C8 109.470 3.000 -RFB H91 C9 C8 109.470 3.000 -RFB N13 C8 C7 116.500 3.000 -RFB N13 C8 C9 116.500 3.000 -RFB C7 C8 C9 120.000 3.000 -RFB C8 C7 N2 116.500 3.000 -RFB C8 C7 C6 120.000 3.000 -RFB N2 C7 C6 116.500 3.000 -RFB C7 N2 RU 120.000 3.000 -RFB C7 N2 C3 127.000 3.000 -RFB RU N2 C3 120.000 3.000 -RFB C7 C6 H61 120.000 3.000 -RFB C7 C6 C5 120.000 3.000 -RFB H61 C6 C5 120.000 3.000 -RFB C6 C5 H51 120.000 3.000 -RFB C6 C5 C4 120.000 3.000 -RFB H51 C5 C4 120.000 3.000 -RFB C5 C4 H41 109.470 3.000 -RFB C5 C4 H42 109.470 3.000 -RFB C5 C4 C3 109.470 3.000 -RFB H41 C4 H42 107.900 3.000 -RFB H41 C4 C3 109.470 3.000 -RFB H42 C4 C3 109.470 3.000 -RFB C4 C3 H32 109.470 3.000 -RFB C4 C3 H31 109.470 3.000 -RFB C4 C3 N2 105.000 3.000 -RFB H32 C3 H31 107.900 3.000 -RFB H32 C3 N2 109.470 3.000 -RFB H31 C3 N2 109.470 3.000 +RFB RU N2 C3 120.6615 5.0 +RFB RU N2 C7 120.6615 5.0 +RFB RU N13 C8 121.5620 5.0 +RFB RU N13 C12 121.5620 5.0 +RFB RU N14 C15 109.47 5.0 +RFB RU N14 C19 109.47 5.0 +RFB RU N25 C20 109.47 5.0 +RFB RU N25 C24 109.47 5.0 +RFB RU N26 C27 120.6615 5.0 +RFB RU N26 C31 120.6615 5.0 +RFB RU N37 C32 120.6615 5.0 +RFB RU N37 C36 120.6615 5.0 +RFB C3 N2 C7 118.677 3.00 +RFB N2 C3 C4 111.943 3.00 +RFB N2 C3 H31 108.747 1.50 +RFB N2 C3 H32 108.747 1.50 +RFB C4 C3 H31 109.822 1.50 +RFB C4 C3 H32 109.822 1.50 +RFB H31 C3 H32 108.110 1.50 +RFB C3 C4 C5 110.905 3.00 +RFB C3 C4 H41 109.796 1.50 +RFB C3 C4 H42 109.796 1.50 +RFB C5 C4 H41 109.138 2.11 +RFB C5 C4 H42 109.138 2.11 +RFB H41 C4 H42 107.785 1.50 +RFB C4 C5 C6 121.400 3.00 +RFB C4 C5 H51 119.100 1.50 +RFB C6 C5 H51 119.499 1.50 +RFB C5 C6 C7 121.186 1.50 +RFB C5 C6 H61 119.258 1.50 +RFB C7 C6 H61 119.556 2.02 +RFB N2 C7 C6 120.848 1.50 +RFB N2 C7 C8 117.237 3.00 +RFB C6 C7 C8 121.915 3.00 +RFB C7 C8 C9 120.717 3.00 +RFB C7 C8 N13 117.421 3.00 +RFB C9 C8 N13 121.861 1.50 +RFB C8 C9 C10 110.612 1.95 +RFB C8 C9 H91 109.102 1.50 +RFB C8 C9 H92 109.102 1.50 +RFB C10 C9 H91 110.000 2.32 +RFB C10 C9 H92 110.000 2.32 +RFB H91 C9 H92 107.762 1.50 +RFB C9 C10 C11 114.506 3.00 +RFB C9 C10 H101 109.893 3.00 +RFB C9 C10 H102 109.893 3.00 +RFB C11 C10 H101 109.231 1.50 +RFB C11 C10 H102 109.231 1.50 +RFB H101 C10 H102 107.975 3.00 +RFB C10 C11 C12 121.667 3.00 +RFB C10 C11 H111 118.406 2.15 +RFB C12 C11 H111 119.927 1.50 +RFB C11 C12 N13 122.646 3.00 +RFB C11 C12 H121 118.472 3.00 +RFB N13 C12 H121 118.881 1.50 +RFB C8 N13 C12 116.876 3.00 +RFB C15 N14 C19 111.133 2.52 +RFB N14 C15 C16 109.396 1.50 +RFB N14 C15 H151 108.644 3.00 +RFB N14 C15 H152 108.644 3.00 +RFB C16 C15 H151 109.822 1.50 +RFB C16 C15 H152 109.822 1.50 +RFB H151 C15 H152 108.110 1.50 +RFB C15 C16 C17 112.013 3.00 +RFB C15 C16 H161 109.796 1.50 +RFB C15 C16 H162 109.796 1.50 +RFB C17 C16 H161 108.781 1.50 +RFB C17 C16 H162 108.781 1.50 +RFB H161 C16 H162 107.732 3.00 +RFB C16 C17 C18 121.736 1.78 +RFB C16 C17 C38 115.236 3.00 +RFB C18 C17 C38 123.028 1.96 +RFB C17 C18 C19 122.740 3.00 +RFB C17 C18 H181 118.662 3.00 +RFB C19 C18 H181 118.598 2.82 +RFB N14 C19 C18 113.561 3.00 +RFB N14 C19 C20 109.378 3.00 +RFB N14 C19 H119 108.335 2.43 +RFB C18 C19 C20 111.831 3.00 +RFB C18 C19 H119 108.545 2.95 +RFB C20 C19 H119 108.654 1.87 +RFB C19 C20 C21 112.583 3.00 +RFB C19 C20 N25 109.378 3.00 +RFB C19 C20 H220 109.196 1.50 +RFB C21 C20 N25 111.943 3.00 +RFB C21 C20 H220 108.939 1.69 +RFB N25 C20 H220 108.335 2.43 +RFB C20 C21 C22 112.203 1.50 +RFB C20 C21 H211 109.153 1.50 +RFB C20 C21 H212 109.153 1.50 +RFB C22 C21 H211 109.154 1.50 +RFB C22 C21 H212 109.154 1.50 +RFB H211 C21 H212 108.004 1.50 +RFB C21 C22 C23 109.566 1.50 +RFB C21 C22 C39 111.879 3.00 +RFB C21 C22 H222 107.539 2.72 +RFB C23 C22 C39 111.879 3.00 +RFB C23 C22 H222 107.539 2.72 +RFB C39 C22 H222 107.709 1.50 +RFB C22 C23 C24 109.541 2.06 +RFB C22 C23 H231 109.154 1.50 +RFB C22 C23 H232 109.154 1.50 +RFB C24 C23 H231 109.382 1.50 +RFB C24 C23 H232 109.382 1.50 +RFB H231 C23 H232 107.941 1.50 +RFB C23 C24 N25 111.177 1.81 +RFB C23 C24 H241 109.419 1.50 +RFB C23 C24 H242 109.419 1.50 +RFB N25 C24 H241 108.644 3.00 +RFB N25 C24 H242 108.644 3.00 +RFB H241 C24 H242 108.110 1.50 +RFB C20 N25 C24 111.133 2.52 +RFB C27 N26 C31 118.677 3.00 +RFB N26 C27 C28 111.829 3.00 +RFB N26 C27 H271 108.747 1.50 +RFB N26 C27 H272 108.747 1.50 +RFB C28 C27 H271 109.642 1.50 +RFB C28 C27 H272 109.642 1.50 +RFB H271 C27 H272 108.110 1.50 +RFB C27 C28 C29 110.773 2.04 +RFB C27 C28 H281 108.527 1.50 +RFB C27 C28 H282 108.527 1.50 +RFB C29 C28 H281 109.441 1.50 +RFB C29 C28 H282 109.441 1.50 +RFB H281 C28 H282 107.996 1.76 +RFB C28 C29 C30 111.674 3.00 +RFB C28 C29 H291 109.593 1.50 +RFB C28 C29 H292 109.593 1.50 +RFB C30 C29 H291 109.554 1.50 +RFB C30 C29 H292 109.554 1.50 +RFB H291 C29 H292 108.037 1.50 +RFB C29 C30 C31 112.816 2.85 +RFB C29 C30 H301 109.217 1.50 +RFB C29 C30 H302 109.217 1.50 +RFB C31 C30 H301 109.102 1.50 +RFB C31 C30 H302 109.102 1.50 +RFB H301 C30 H302 107.762 1.50 +RFB N26 C31 C30 122.351 3.00 +RFB N26 C31 C32 117.177 3.00 +RFB C30 C31 C32 120.473 3.00 +RFB C31 C32 C33 120.473 3.00 +RFB C31 C32 N37 117.177 3.00 +RFB C33 C32 N37 122.351 3.00 +RFB C32 C33 C34 112.816 2.85 +RFB C32 C33 H331 109.102 1.50 +RFB C32 C33 H332 109.102 1.50 +RFB C34 C33 H331 109.217 1.50 +RFB C34 C33 H332 109.217 1.50 +RFB H331 C33 H332 107.762 1.50 +RFB C33 C34 C35 111.674 3.00 +RFB C33 C34 H341 109.554 1.50 +RFB C33 C34 H342 109.554 1.50 +RFB C35 C34 H341 109.593 1.50 +RFB C35 C34 H342 109.593 1.50 +RFB H341 C34 H342 108.037 1.50 +RFB C34 C35 C36 110.773 2.04 +RFB C34 C35 H351 109.441 1.50 +RFB C34 C35 H352 109.441 1.50 +RFB C36 C35 H351 108.527 1.50 +RFB C36 C35 H352 108.527 1.50 +RFB H351 C35 H352 107.996 1.76 +RFB C35 C36 N37 111.829 3.00 +RFB C35 C36 H361 109.642 1.50 +RFB C35 C36 H362 109.642 1.50 +RFB N37 C36 H361 108.747 1.50 +RFB N37 C36 H362 108.747 1.50 +RFB H361 C36 H362 108.110 1.50 +RFB C32 N37 C36 118.677 3.00 +RFB C17 C38 H381 109.586 1.50 +RFB C17 C38 H382 109.586 1.50 +RFB C17 C38 H383 109.586 1.50 +RFB H381 C38 H382 109.274 3.00 +RFB H381 C38 H383 109.274 3.00 +RFB H382 C38 H383 109.274 3.00 +RFB C22 C39 C40 116.483 3.00 +RFB C22 C39 H391 107.696 1.50 +RFB C22 C39 H392 107.696 1.50 +RFB C40 C39 H391 107.985 1.50 +RFB C40 C39 H392 107.985 1.50 +RFB H391 C39 H392 107.221 1.50 +RFB C39 C40 C41 111.923 3.00 +RFB C39 C40 C45 111.923 3.00 +RFB C39 C40 H440 107.275 1.50 +RFB C41 C40 C45 110.144 1.87 +RFB C41 C40 H440 106.995 2.90 +RFB C45 C40 H440 106.995 2.90 +RFB C40 C41 C42 111.528 1.64 +RFB C40 C41 F46 110.524 2.52 +RFB C40 C41 H441 109.306 1.50 +RFB C42 C41 F46 108.740 1.50 +RFB C42 C41 H441 108.962 1.50 +RFB F46 C41 H441 108.886 1.50 +RFB C41 C42 C43 111.528 1.64 +RFB C41 C42 F47 108.740 1.50 +RFB C41 C42 H442 108.962 1.50 +RFB C43 C42 F47 110.524 2.52 +RFB C43 C42 H442 109.306 1.50 +RFB F47 C42 H442 108.886 1.50 +RFB C42 C43 C44 110.144 1.87 +RFB C42 C43 C50 113.115 1.50 +RFB C42 C43 H443 106.995 2.90 +RFB C44 C43 C50 113.115 1.50 +RFB C44 C43 H443 106.995 2.90 +RFB C50 C43 H443 107.576 1.50 +RFB C43 C44 C45 111.528 1.64 +RFB C43 C44 F48 110.524 2.52 +RFB C43 C44 H444 109.306 1.50 +RFB C45 C44 F48 108.740 1.50 +RFB C45 C44 H444 108.962 1.50 +RFB F48 C44 H444 108.886 1.50 +RFB C40 C45 C44 111.528 1.64 +RFB C40 C45 F49 110.524 2.52 +RFB C40 C45 H445 109.306 1.50 +RFB C44 C45 F49 108.740 1.50 +RFB C44 C45 H445 108.962 1.50 +RFB F49 C45 H445 108.886 1.50 +RFB C43 C50 C51 113.115 1.50 +RFB C43 C50 C55 113.115 1.50 +RFB C43 C50 H550 107.576 1.50 +RFB C51 C50 C55 110.144 1.87 +RFB C51 C50 H550 106.995 2.90 +RFB C55 C50 H550 106.995 2.90 +RFB C50 C51 C52 111.528 1.64 +RFB C50 C51 F56 110.524 2.52 +RFB C50 C51 H551 109.306 1.50 +RFB C52 C51 F56 108.740 1.50 +RFB C52 C51 H551 108.962 1.50 +RFB F56 C51 H551 108.886 1.50 +RFB C51 C52 C53 111.173 1.50 +RFB C51 C52 F57 108.740 1.50 +RFB C51 C52 H552 108.962 1.50 +RFB C53 C52 F57 109.405 1.50 +RFB C53 C52 H552 109.340 1.50 +RFB F57 C52 H552 108.886 1.50 +RFB C52 C53 C54 110.616 1.50 +RFB C52 C53 N60 111.209 3.00 +RFB C52 C53 H553 107.704 1.99 +RFB C54 C53 N60 111.209 3.00 +RFB C54 C53 H553 107.704 1.99 +RFB N60 C53 H553 108.115 1.50 +RFB C53 C54 C55 111.173 1.50 +RFB C53 C54 F58 109.405 1.50 +RFB C53 C54 H554 109.340 1.50 +RFB C55 C54 F58 108.740 1.50 +RFB C55 C54 H554 108.962 1.50 +RFB F58 C54 H554 108.886 1.50 +RFB C50 C55 C54 111.528 1.64 +RFB C50 C55 F59 110.524 2.52 +RFB C50 C55 H555 109.306 1.50 +RFB C54 C55 F59 108.740 1.50 +RFB C54 C55 H555 108.962 1.50 +RFB F59 C55 H555 108.886 1.50 +RFB C53 N60 C61 117.690 3.00 +RFB C53 N60 H601 112.405 3.00 +RFB C61 N60 H601 111.632 3.00 +RFB N60 C61 C63 112.924 2.91 +RFB N60 C61 C66 112.924 2.91 +RFB N60 C61 H611 108.178 1.50 +RFB C63 C61 C66 108.684 1.50 +RFB C63 C61 H611 107.782 1.50 +RFB C66 C61 H611 107.782 1.50 +RFB C63 C62 C69 110.017 1.50 +RFB C63 C62 H621 109.666 1.50 +RFB C63 C62 H622 109.666 1.50 +RFB C69 C62 H621 109.753 1.50 +RFB C69 C62 H622 109.753 1.50 +RFB H621 C62 H622 108.202 1.50 +RFB C61 C63 C62 109.584 1.50 +RFB C61 C63 C64 109.584 1.50 +RFB C61 C63 H631 109.541 1.50 +RFB C62 C63 C64 109.248 1.50 +RFB C62 C63 H631 109.497 1.50 +RFB C64 C63 H631 109.497 1.50 +RFB C63 C64 C65 110.017 1.50 +RFB C63 C64 H641 109.666 1.50 +RFB C63 C64 H642 109.666 1.50 +RFB C65 C64 H641 109.753 1.50 +RFB C65 C64 H642 109.753 1.50 +RFB H641 C64 H642 108.202 1.50 +RFB C64 C65 C67 109.647 1.50 +RFB C64 C65 C70 109.647 1.50 +RFB C64 C65 H651 109.507 1.50 +RFB C67 C65 C70 109.647 1.50 +RFB C67 C65 H651 109.507 1.50 +RFB C70 C65 H651 109.507 1.50 +RFB C61 C66 C67 109.584 1.50 +RFB C61 C66 C68 109.584 1.50 +RFB C61 C66 H661 109.541 1.50 +RFB C67 C66 C68 109.248 1.50 +RFB C67 C66 H661 109.497 1.50 +RFB C68 C66 H661 109.497 1.50 +RFB C65 C67 C66 110.017 1.50 +RFB C65 C67 H671 109.753 1.50 +RFB C65 C67 H672 109.753 1.50 +RFB C66 C67 H671 109.666 1.50 +RFB C66 C67 H672 109.666 1.50 +RFB H671 C67 H672 108.202 1.50 +RFB C66 C68 C69 110.017 1.50 +RFB C66 C68 H681 109.666 1.50 +RFB C66 C68 H682 109.666 1.50 +RFB C69 C68 H681 109.753 1.50 +RFB C69 C68 H682 109.753 1.50 +RFB H681 C68 H682 108.202 1.50 +RFB C62 C69 C68 109.647 1.50 +RFB C62 C69 C70 109.647 1.50 +RFB C62 C69 H691 109.507 1.50 +RFB C68 C69 C70 109.647 1.50 +RFB C68 C69 H691 109.507 1.50 +RFB C70 C69 H691 109.507 1.50 +RFB C65 C70 C69 109.536 1.50 +RFB C65 C70 H701 109.753 1.50 +RFB C65 C70 H702 109.753 1.50 +RFB C69 C70 H701 109.753 1.50 +RFB C69 C70 H702 109.753 1.50 +RFB H701 C70 H702 108.202 1.50 +RFB N14 RU N13 180.0 3.12 +RFB N14 RU N26 90.0 2.69 +RFB N14 RU N37 90.0 2.69 +RFB N14 RU N25 90.0 2.69 +RFB N14 RU N2 90.0 2.69 +RFB N13 RU N26 90.0 2.69 +RFB N13 RU N37 90.0 2.69 +RFB N13 RU N25 90.0 2.69 +RFB N13 RU N2 90.0 2.69 +RFB N26 RU N37 90.0 2.69 +RFB N26 RU N25 180.0 3.12 +RFB N26 RU N2 90.0 2.69 +RFB N37 RU N25 90.0 2.69 +RFB N37 RU N2 180.0 3.12 +RFB N25 RU N2 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -847,81 +998,75 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RFB var_1 F59 C55 C54 C53 180.000 20.000 3 -RFB var_2 C55 C54 C53 C52 -60.000 20.000 3 -RFB var_3 C54 C53 N60 C61 148.127 20.000 3 -RFB var_4 C53 N60 C61 C66 -82.280 20.000 3 -RFB var_5 N60 C61 C63 C64 180.000 20.000 3 -RFB var_6 N60 C61 C66 C68 -60.000 20.000 3 -RFB var_7 C61 C66 C67 C65 60.020 20.000 3 -RFB var_8 C61 C66 C68 C69 -60.000 20.000 3 -RFB var_9 C66 C68 C69 C62 60.000 20.000 3 -RFB var_10 C68 C69 C70 C65 60.038 20.000 3 -RFB var_11 C69 C70 C65 C64 59.974 20.000 3 -RFB var_12 C70 C65 C67 C66 59.953 20.000 3 -RFB var_13 C70 C65 C64 C63 -59.979 20.000 3 -RFB var_14 C65 C64 C63 C61 -60.037 20.000 3 -RFB var_15 C68 C69 C62 C63 -60.000 20.000 3 -RFB var_16 C69 C62 C63 C64 -60.000 20.000 3 -RFB var_17 C54 C53 C52 C51 60.000 20.000 3 -RFB var_18 C53 C52 C51 F56 180.000 20.000 3 -RFB var_19 F59 C55 C50 C43 60.000 20.000 3 -RFB var_20 C55 C50 C51 C52 60.000 20.000 3 -RFB var_21 C55 C50 C43 C44 -53.622 20.000 3 -RFB var_22 C50 C43 C42 C41 180.000 20.000 3 -RFB var_23 C43 C42 C41 F46 60.000 20.000 3 -RFB var_24 C50 C43 C44 C45 180.000 20.000 3 -RFB var_25 C43 C44 C45 C40 60.000 20.000 3 -RFB var_26 C44 C45 C40 C39 180.000 20.000 3 -RFB var_27 C45 C40 C41 C42 60.000 20.000 3 -RFB var_28 C45 C40 C39 C22 -66.053 20.000 3 -RFB var_29 C40 C39 C22 C23 174.239 20.000 3 -RFB var_30 C39 C22 C21 C20 -60.000 20.000 3 -RFB var_31 C39 C22 C23 C24 60.000 20.000 3 -RFB var_32 C22 C23 C24 N25 60.000 20.000 3 -RFB var_33 C23 C24 N25 RU 180.000 20.000 1 -RFB var_34 C24 N25 C20 C19 180.000 20.000 1 -RFB var_35 N25 C20 C21 C22 -60.000 20.000 3 -RFB var_36 N25 C20 C19 N14 60.000 20.000 3 -RFB var_37 C20 C19 C18 C17 180.000 20.000 1 -RFB var_38 C19 C18 C17 C16 0.000 20.000 1 -RFB var_39 C18 C17 C38 H381 -0.039 20.000 1 -RFB var_40 C18 C17 C16 C15 30.000 20.000 3 -RFB var_41 C17 C16 C15 N14 0.000 20.000 3 -RFB var_42 C20 C19 N14 RU -30.000 20.000 1 -RFB var_43 C19 N14 C15 C16 -60.000 20.000 1 -RFB var_44 C20 N25 RU N14 0.000 20.000 1 -RFB var_45 C7 N2 RU N13 0.000 20.000 1 -RFB var_46 C19 N14 RU N25 0.000 20.000 1 -RFB var_47 C31 N26 RU N37 0.000 20.000 1 -RFB var_48 C32 N37 RU N26 0.000 20.000 1 -RFB var_49 RU N37 C36 C35 -150.000 20.000 1 -RFB var_50 N37 C36 C35 C34 -60.000 20.000 3 -RFB var_51 C36 C35 C34 C33 60.000 20.000 3 -RFB var_52 C35 C34 C33 C32 -60.000 20.000 3 -RFB CONST_1 RU N37 C32 C31 0.000 0.000 0 -RFB var_53 N37 C32 C33 C34 30.000 20.000 3 -RFB var_54 N37 C32 C31 N26 0.000 20.000 1 -RFB var_55 C32 C31 C30 C29 -150.000 20.000 3 -RFB var_56 C31 C30 C29 C28 -60.000 20.000 3 -RFB var_57 C30 C29 C28 C27 60.000 20.000 3 -RFB var_58 C29 C28 C27 N26 -60.000 20.000 3 -RFB CONST_2 C32 C31 N26 RU 0.000 0.000 0 -RFB var_59 C31 N26 C27 C28 30.000 20.000 1 -RFB var_60 C8 N13 RU N2 0.000 20.000 1 -RFB var_61 RU N13 C12 C11 -150.000 20.000 1 -RFB var_62 N13 C12 C11 C10 0.000 20.000 1 -RFB var_63 C12 C11 C10 C9 -30.000 20.000 1 -RFB var_64 C11 C10 C9 C8 60.000 20.000 3 -RFB CONST_3 RU N13 C8 C7 0.000 0.000 0 -RFB var_65 N13 C8 C9 C10 -30.000 20.000 3 -RFB var_66 N13 C8 C7 C6 180.000 20.000 1 -RFB CONST_4 C8 C7 N2 RU 0.000 0.000 0 -RFB var_67 C7 N2 C3 C4 -30.000 20.000 1 -RFB var_68 C8 C7 C6 C5 -150.000 20.000 1 -RFB var_69 C7 C6 C5 C4 0.000 20.000 1 -RFB var_70 C6 C5 C4 C3 -30.000 20.000 1 -RFB var_71 C5 C4 C3 N2 60.000 20.000 3 +RFB sp2_sp3_1 C7 N2 C3 C4 0.000 20.0 6 +RFB sp2_sp2_1 C6 C7 N2 C3 0.000 5.0 1 +RFB sp2_sp2_2 C11 C12 N13 C8 0.000 5.0 1 +RFB sp2_sp3_2 C19 N14 C15 C16 0.000 20.0 6 +RFB sp2_sp3_3 C15 N14 C19 C18 0.000 20.0 6 +RFB sp3_sp3_1 N14 C15 C16 C17 -60.000 10.0 3 +RFB sp2_sp3_4 C38 C17 C16 C15 180.000 20.0 6 +RFB sp2_sp2_3 C38 C17 C18 C19 180.000 5.0 1 +RFB sp2_sp3_5 C16 C17 C38 H381 150.000 20.0 6 +RFB sp2_sp3_6 C17 C18 C19 N14 0.000 20.0 6 +RFB sp3_sp3_2 N14 C19 C20 C21 180.000 10.0 3 +RFB sp3_sp3_3 C19 C20 C21 C22 -60.000 10.0 3 +RFB sp2_sp3_7 C24 N25 C20 C19 120.000 20.0 6 +RFB sp3_sp3_4 C20 C21 C22 C39 60.000 10.0 3 +RFB sp3_sp3_5 N2 C3 C4 C5 -60.000 10.0 3 +RFB sp3_sp3_6 C39 C22 C23 C24 -60.000 10.0 3 +RFB sp3_sp3_7 C21 C22 C39 C40 180.000 10.0 3 +RFB sp3_sp3_8 C22 C23 C24 N25 -60.000 10.0 3 +RFB sp2_sp3_8 C20 N25 C24 C23 0.000 20.0 6 +RFB sp2_sp3_9 C31 N26 C27 C28 0.000 20.0 6 +RFB sp2_sp2_4 C30 C31 N26 C27 0.000 5.0 1 +RFB sp3_sp3_9 N26 C27 C28 C29 -60.000 10.0 3 +RFB sp3_sp3_10 C27 C28 C29 C30 60.000 10.0 3 +RFB sp3_sp3_11 C28 C29 C30 C31 -60.000 10.0 3 +RFB sp2_sp3_10 N26 C31 C30 C29 0.000 20.0 6 +RFB sp2_sp2_5 N26 C31 C32 C33 0.000 5.0 2 +RFB sp2_sp3_11 C6 C5 C4 C3 0.000 20.0 6 +RFB sp2_sp3_12 C31 C32 C33 C34 180.000 20.0 6 +RFB sp2_sp2_6 C31 C32 N37 C36 180.000 5.0 1 +RFB sp3_sp3_12 C32 C33 C34 C35 -60.000 10.0 3 +RFB sp3_sp3_13 C33 C34 C35 C36 60.000 10.0 3 +RFB sp3_sp3_14 C34 C35 C36 N37 -60.000 10.0 3 +RFB sp2_sp3_13 C32 N37 C36 C35 0.000 20.0 6 +RFB sp3_sp3_15 C22 C39 C40 C41 180.000 10.0 3 +RFB sp3_sp3_16 C39 C40 C41 F46 60.000 10.0 3 +RFB sp3_sp3_17 C39 C40 C45 F49 180.000 10.0 3 +RFB sp3_sp3_18 F46 C41 C42 F47 -60.000 10.0 3 +RFB sp2_sp2_7 C4 C5 C6 C7 0.000 5.0 1 +RFB sp3_sp3_19 F47 C42 C43 C44 -60.000 10.0 3 +RFB sp3_sp3_20 C42 C43 C44 F48 60.000 10.0 3 +RFB sp3_sp3_21 C42 C43 C50 C51 -60.000 10.0 3 +RFB sp3_sp3_22 F48 C44 C45 F49 60.000 10.0 3 +RFB sp3_sp3_23 C43 C50 C51 F56 -60.000 10.0 3 +RFB sp3_sp3_24 C43 C50 C55 F59 180.000 10.0 3 +RFB sp3_sp3_25 F56 C51 C52 F57 -60.000 10.0 3 +RFB sp2_sp2_8 C5 C6 C7 N2 0.000 5.0 1 +RFB sp3_sp3_26 F57 C52 C53 N60 180.000 10.0 3 +RFB sp3_sp3_27 N60 C53 C54 F58 -60.000 10.0 3 +RFB sp3_sp3_28 C52 C53 N60 C61 180.000 10.0 3 +RFB sp3_sp3_29 F58 C54 C55 F59 60.000 10.0 3 +RFB sp3_sp3_30 C63 C61 N60 C53 60.000 10.0 3 +RFB sp3_sp3_31 N60 C61 C63 C62 180.000 10.0 3 +RFB sp3_sp3_32 N60 C61 C66 C67 60.000 10.0 3 +RFB sp2_sp2_9 N2 C7 C8 C9 0.000 5.0 2 +RFB sp3_sp3_33 C69 C62 C63 C61 -60.000 10.0 3 +RFB sp3_sp3_34 C63 C62 C69 C68 60.000 10.0 3 +RFB sp3_sp3_35 C61 C63 C64 C65 -60.000 10.0 3 +RFB sp3_sp3_36 C63 C64 C65 C67 60.000 10.0 3 +RFB sp3_sp3_37 C64 C65 C67 C66 -60.000 10.0 3 +RFB sp3_sp3_38 C64 C65 C70 C69 -60.000 10.0 3 +RFB sp3_sp3_39 C61 C66 C67 C65 60.000 10.0 3 +RFB sp3_sp3_40 C61 C66 C68 C69 60.000 10.0 3 +RFB sp3_sp3_41 C66 C68 C69 C62 -60.000 10.0 3 +RFB sp3_sp3_42 C62 C69 C70 C65 60.000 10.0 3 +RFB sp2_sp2_10 C7 C8 N13 C12 180.000 5.0 1 +RFB sp2_sp3_14 C7 C8 C9 C10 180.000 20.0 6 +RFB sp3_sp3_43 C11 C10 C9 C8 -60.000 10.0 3 +RFB sp2_sp3_15 C12 C11 C10 C9 0.000 20.0 6 +RFB sp2_sp2_11 C10 C11 C12 N13 0.000 5.0 1 loop_ _chem_comp_chir.comp_id @@ -931,104 +1076,175 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -RFB chir_01 N14 RU C15 C19 positiv . . . . . -RFB chir_02 C19 N14 C18 C20 negativ . . . . . -RFB chir_03 C20 C19 C21 N25 positiv . . . . . -RFB chir_04 C22 C21 C23 C39 positiv . . . . . -RFB chir_05 N25 RU C20 C24 negativ . . . . . -RFB chir_06 C40 C39 C41 C45 negativ . . . . . -RFB chir_07 C41 C40 C42 F46 positiv . . . . . -RFB chir_08 C42 C41 C43 F47 negativ . . . . . -RFB chir_09 C43 C42 C44 C50 negativ . . . . . -RFB chir_10 C44 C43 C45 F48 negativ . . . . . -RFB chir_11 C45 C40 C44 F49 negativ . . . . . -RFB chir_12 C50 C43 C51 C55 negativ . . . . . -RFB chir_13 C51 C50 C52 F56 negativ . . . . . -RFB chir_14 C52 C51 C53 F57 positiv . . . . . -RFB chir_15 C53 C52 C54 N60 positiv . . . . . -RFB chir_16 C54 C53 C55 F58 positiv . . . . . -RFB chir_17 C55 C50 C54 F59 positiv . . . . . -RFB chir_18 C61 N60 C63 C66 negativ . . . . . -RFB chir_19 C63 C61 C62 C64 negativ . . . . . -RFB chir_20 C65 C64 C67 C70 positiv . . . . . -RFB chir_21 C66 C61 C67 C68 negativ . . . . . -RFB chir_22 C69 C62 C68 C70 negativ . . . . . -RFB chir_23 RU N25 N26 N13 cross4 N2 N37 N14 . . +RFB chir_1 C19 N14 C20 C18 positive +RFB chir_2 C20 N25 C19 C21 positive +RFB chir_3 C22 C21 C23 C39 positive +RFB chir_4 C40 C45 C41 C39 positive +RFB chir_5 C41 F46 C42 C40 negative +RFB chir_6 C42 F47 C41 C43 negative +RFB chir_7 C43 C44 C42 C50 positive +RFB chir_8 C44 F48 C45 C43 positive +RFB chir_9 C45 F49 C44 C40 positive +RFB chir_10 C50 C51 C55 C43 both +RFB chir_11 C51 F56 C52 C50 positive +RFB chir_12 C52 F57 C51 C53 positive +RFB chir_13 C53 N60 C52 C54 both +RFB chir_14 C54 F58 C55 C53 negative +RFB chir_15 C55 F59 C54 C50 negative +RFB chir_16 N60 C53 C61 H601 both +RFB chir_17 C61 N60 C63 C66 both +RFB chir_18 C63 C61 C62 C64 both +RFB chir_19 C65 C64 C67 C70 both +RFB chir_20 C66 C61 C67 C68 both +RFB chir_21 C69 C62 C68 C70 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RFB plan-1 N2 0.020 -RFB plan-1 RU 0.020 -RFB plan-1 C3 0.020 -RFB plan-1 C7 0.020 -RFB plan-2 C5 0.020 -RFB plan-2 C4 0.020 -RFB plan-2 C6 0.020 -RFB plan-2 H51 0.020 -RFB plan-2 H61 0.020 -RFB plan-3 C6 0.020 -RFB plan-3 C5 0.020 -RFB plan-3 C7 0.020 -RFB plan-3 H61 0.020 -RFB plan-3 H51 0.020 -RFB plan-4 C7 0.020 -RFB plan-4 N2 0.020 -RFB plan-4 C6 0.020 -RFB plan-4 C8 0.020 -RFB plan-4 H61 0.020 -RFB plan-5 C8 0.020 -RFB plan-5 C7 0.020 -RFB plan-5 C9 0.020 -RFB plan-5 N13 0.020 -RFB plan-6 C11 0.020 -RFB plan-6 C10 0.020 -RFB plan-6 C12 0.020 -RFB plan-6 H111 0.020 -RFB plan-6 H121 0.020 -RFB plan-7 C12 0.020 -RFB plan-7 C11 0.020 -RFB plan-7 N13 0.020 -RFB plan-7 H121 0.020 -RFB plan-7 H111 0.020 -RFB plan-8 N13 0.020 -RFB plan-8 RU 0.020 -RFB plan-8 C8 0.020 -RFB plan-8 C12 0.020 -RFB plan-8 H121 0.020 -RFB plan-9 C17 0.020 -RFB plan-9 C16 0.020 -RFB plan-9 C18 0.020 -RFB plan-9 C38 0.020 -RFB plan-9 H181 0.020 -RFB plan-10 C18 0.020 -RFB plan-10 C17 0.020 -RFB plan-10 C19 0.020 -RFB plan-10 H181 0.020 -RFB plan-11 N26 0.020 -RFB plan-11 RU 0.020 -RFB plan-11 C27 0.020 -RFB plan-11 C31 0.020 -RFB plan-12 C31 0.020 -RFB plan-12 N26 0.020 -RFB plan-12 C30 0.020 -RFB plan-12 C32 0.020 -RFB plan-13 C32 0.020 -RFB plan-13 C31 0.020 -RFB plan-13 C33 0.020 -RFB plan-13 N37 0.020 -RFB plan-14 N37 0.020 -RFB plan-14 RU 0.020 -RFB plan-14 C32 0.020 -RFB plan-14 C36 0.020 -RFB plan-15 N60 0.020 -RFB plan-15 C53 0.020 -RFB plan-15 C61 0.020 -RFB plan-15 H601 0.020 +RFB plan-11 RU 0.060 +RFB plan-11 N2 0.060 +RFB plan-11 C3 0.060 +RFB plan-11 C7 0.060 +RFB plan-12 RU 0.060 +RFB plan-12 N13 0.060 +RFB plan-12 C8 0.060 +RFB plan-12 C12 0.060 +RFB plan-13 RU 0.060 +RFB plan-13 N26 0.060 +RFB plan-13 C27 0.060 +RFB plan-13 C31 0.060 +RFB plan-14 RU 0.060 +RFB plan-14 N37 0.060 +RFB plan-14 C32 0.060 +RFB plan-14 C36 0.060 +RFB plan-1 C4 0.020 +RFB plan-1 C5 0.020 +RFB plan-1 C6 0.020 +RFB plan-1 H51 0.020 +RFB plan-2 C5 0.020 +RFB plan-2 C6 0.020 +RFB plan-2 C7 0.020 +RFB plan-2 H61 0.020 +RFB plan-3 C6 0.020 +RFB plan-3 C7 0.020 +RFB plan-3 C8 0.020 +RFB plan-3 N2 0.020 +RFB plan-4 C7 0.020 +RFB plan-4 C8 0.020 +RFB plan-4 C9 0.020 +RFB plan-4 N13 0.020 +RFB plan-5 C10 0.020 +RFB plan-5 C11 0.020 +RFB plan-5 C12 0.020 +RFB plan-5 H111 0.020 +RFB plan-6 C11 0.020 +RFB plan-6 C12 0.020 +RFB plan-6 H121 0.020 +RFB plan-6 N13 0.020 +RFB plan-7 C16 0.020 +RFB plan-7 C17 0.020 +RFB plan-7 C18 0.020 +RFB plan-7 C38 0.020 +RFB plan-8 C17 0.020 +RFB plan-8 C18 0.020 +RFB plan-8 C19 0.020 +RFB plan-8 H181 0.020 +RFB plan-9 C30 0.020 +RFB plan-9 C31 0.020 +RFB plan-9 C32 0.020 +RFB plan-9 N26 0.020 +RFB plan-10 C31 0.020 +RFB plan-10 C32 0.020 +RFB plan-10 C33 0.020 +RFB plan-10 N37 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RFB ring-1 N2 NO +RFB ring-1 C3 NO +RFB ring-1 C4 NO +RFB ring-1 C5 NO +RFB ring-1 C6 NO +RFB ring-1 C7 NO +RFB ring-2 C8 NO +RFB ring-2 C9 NO +RFB ring-2 C10 NO +RFB ring-2 C11 NO +RFB ring-2 C12 NO +RFB ring-2 N13 NO +RFB ring-3 N14 NO +RFB ring-3 C15 NO +RFB ring-3 C16 NO +RFB ring-3 C17 NO +RFB ring-3 C18 NO +RFB ring-3 C19 NO +RFB ring-4 C20 NO +RFB ring-4 C21 NO +RFB ring-4 C22 NO +RFB ring-4 C23 NO +RFB ring-4 C24 NO +RFB ring-4 N25 NO +RFB ring-5 N26 NO +RFB ring-5 C27 NO +RFB ring-5 C28 NO +RFB ring-5 C29 NO +RFB ring-5 C30 NO +RFB ring-5 C31 NO +RFB ring-6 C32 NO +RFB ring-6 C33 NO +RFB ring-6 C34 NO +RFB ring-6 C35 NO +RFB ring-6 C36 NO +RFB ring-6 N37 NO +RFB ring-7 C40 NO +RFB ring-7 C41 NO +RFB ring-7 C42 NO +RFB ring-7 C43 NO +RFB ring-7 C44 NO +RFB ring-7 C45 NO +RFB ring-8 C50 NO +RFB ring-8 C51 NO +RFB ring-8 C52 NO +RFB ring-8 C53 NO +RFB ring-8 C54 NO +RFB ring-8 C55 NO +RFB ring-9 C61 NO +RFB ring-9 C62 NO +RFB ring-9 C63 NO +RFB ring-9 C66 NO +RFB ring-9 C68 NO +RFB ring-9 C69 NO +RFB ring-10 C61 NO +RFB ring-10 C63 NO +RFB ring-10 C64 NO +RFB ring-10 C65 NO +RFB ring-10 C66 NO +RFB ring-10 C67 NO +RFB ring-11 C62 NO +RFB ring-11 C63 NO +RFB ring-11 C64 NO +RFB ring-11 C65 NO +RFB ring-11 C69 NO +RFB ring-11 C70 NO +RFB ring-12 C65 NO +RFB ring-12 C66 NO +RFB ring-12 C67 NO +RFB ring-12 C68 NO +RFB ring-12 C69 NO +RFB ring-12 C70 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RFB acedrg 311 'dictionary generator' +RFB 'acedrg_database' 12 'data source' +RFB rdkit 2019.09.1 'Chemoinformatics tool' +RFB servalcat 0.4.93 'optimization tool' +RFB metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RHD.cif b/r/RHD.cif index 49ea92f8c..905f9d68d 100644 --- a/r/RHD.cif +++ b/r/RHD.cif @@ -7,37 +7,44 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RHD RHD 'RHODIUM HEXAMINE ION ' NON-POLYMER 19 7 . +RHD RHD "RHODIUM HEXAMINE ION" NON-POLYMER 24 6 . data_comp_RHD loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RHD N6 N NH2 0.000 0.017 0.043 -0.016 -RHD HN62 H H 0.000 0.482 -0.621 -0.616 -RHD HN63 H H 0.000 0.049 0.563 0.848 -RHD RH RH RH 3.000 -1.609 0.516 -0.880 -RHD N5 N NH2 0.000 -3.295 0.921 -1.658 -RHD HN53 H H 0.000 -3.537 0.140 -2.249 -RHD HN52 H H 0.000 -3.568 1.826 -1.304 -RHD N2 N NH2 0.000 -0.997 2.277 -1.145 -RHD HN23 H H 0.000 -1.759 2.888 -0.892 -RHD HN22 H H 0.000 -0.047 2.206 -1.478 -RHD N3 N NH2 0.000 -0.942 -0.042 -2.555 -RHD HN33 H H 0.000 -0.492 -0.932 -2.404 -RHD HN32 H H 0.000 -1.189 0.677 -3.218 -RHD N4 N NH2 0.000 -2.324 1.009 0.828 -RHD HN43 H H 0.000 -2.436 0.156 1.355 -RHD HN42 H H 0.000 -2.429 2.013 0.821 -RHD N1 N NH2 0.000 -2.243 -1.261 -0.544 -RHD HN13 H H 0.000 -2.982 -1.184 0.139 -RHD HN12 H H 0.000 -1.697 -1.881 -1.124 +RHD RH RH RH RH 0.00 -6.695 12.001 36.945 +RHD N1 N1 N N33 1 -5.508 13.336 35.920 +RHD N2 N2 N N33 1 -5.997 10.420 35.825 +RHD N3 N3 N N33 1 -7.841 10.668 38.015 +RHD N4 N4 N N33 1 -7.454 13.556 38.045 +RHD N5 N5 N N33 1 -5.185 11.815 38.334 +RHD N6 N6 N N33 1 -8.210 12.250 35.570 +RHD HN11 HN11 H H 0 -5.970 13.770 35.285 +RHD HN12 HN12 H H 0 -4.820 12.918 35.522 +RHD HN13 HN13 H H 0 -5.168 13.951 36.479 +RHD HN21 HN21 H H 0 -6.680 9.900 35.562 +RHD HN22 HN22 H H 0 -5.428 9.907 36.292 +RHD HN23 HN23 H H 0 -5.570 10.706 35.089 +RHD HN31 HN31 H H 0 -8.718 10.814 37.898 +RHD HN32 HN32 H H 0 -7.670 10.727 38.894 +RHD HN33 HN33 H H 0 -7.665 9.826 37.757 +RHD HN41 HN41 H H 0 -8.352 13.545 38.038 +RHD HN42 HN42 H H 0 -7.184 14.346 37.713 +RHD HN43 HN43 H H 0 -7.182 13.507 38.899 +RHD HN51 HN51 H H 0 -5.518 11.692 39.158 +RHD HN52 HN52 H H 0 -4.681 12.558 38.353 +RHD HN53 HN53 H H 0 -4.645 11.123 38.150 +RHD HN61 HN61 H H 0 -9.013 12.074 35.930 +RHD HN62 HN62 H H 0 -8.095 11.700 34.870 +RHD HN63 HN63 H H 0 -8.231 13.092 35.258 loop_ _chem_comp_tree.comp_id @@ -45,53 +52,89 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -RHD N6 n/a RH START -RHD HN62 N6 . . -RHD HN63 N6 . . -RHD RH N6 N1 . -RHD N5 RH HN52 . -RHD HN53 N5 . . -RHD HN52 N5 . . -RHD N2 RH HN22 . -RHD HN23 N2 . . -RHD HN22 N2 . . -RHD N3 RH HN32 . -RHD HN33 N3 . . -RHD HN32 N3 . . -RHD N4 RH HN42 . -RHD HN43 N4 . . -RHD HN42 N4 . . -RHD N1 RH HN12 . -RHD HN13 N1 . . -RHD HN12 N1 . END +RHD N6 n/a RH START +RHD HN62 N6 . . +RHD HN63 N6 . . +RHD RH N6 N1 . +RHD N5 RH HN52 . +RHD HN53 N5 . . +RHD HN52 N5 . . +RHD N2 RH HN22 . +RHD HN23 N2 . . +RHD HN22 N2 . . +RHD N3 RH HN32 . +RHD HN33 N3 . . +RHD HN32 N3 . . +RHD N4 RH HN42 . +RHD HN43 N4 . . +RHD HN42 N4 . . +RHD N1 RH HN12 . +RHD HN13 N1 . . +RHD HN12 N1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RHD N1 N(H)3 +RHD N2 N(H)3 +RHD N3 N(H)3 +RHD N4 N(H)3 +RHD N5 N(H)3 +RHD N6 N(H)3 +RHD HN11 H(NHH) +RHD HN12 H(NHH) +RHD HN13 H(NHH) +RHD HN21 H(NHH) +RHD HN22 H(NHH) +RHD HN23 H(NHH) +RHD HN31 H(NHH) +RHD HN32 H(NHH) +RHD HN33 H(NHH) +RHD HN41 H(NHH) +RHD HN42 H(NHH) +RHD HN43 H(NHH) +RHD HN51 H(NHH) +RHD HN52 H(NHH) +RHD HN53 H(NHH) +RHD HN61 H(NHH) +RHD HN62 H(NHH) +RHD HN63 H(NHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RHD N1 RH single 1.899 0.020 1.899 0.020 -RHD N2 RH single 1.899 0.020 1.899 0.020 -RHD N3 RH single 1.900 0.020 1.900 0.020 -RHD N4 RH single 1.901 0.020 1.901 0.020 -RHD N5 RH single 1.901 0.020 1.901 0.020 -RHD RH N6 single 1.900 0.020 1.900 0.020 -RHD HN12 N1 single 1.036 0.016 0.914 0.007 -RHD HN13 N1 single 1.036 0.016 0.914 0.007 -RHD HN22 N2 single 1.036 0.016 0.914 0.007 -RHD HN23 N2 single 1.036 0.016 0.914 0.007 -RHD HN32 N3 single 1.036 0.016 0.914 0.007 -RHD HN33 N3 single 1.036 0.016 0.914 0.007 -RHD HN42 N4 single 1.036 0.016 0.914 0.007 -RHD HN43 N4 single 1.036 0.016 0.914 0.007 -RHD HN52 N5 single 1.036 0.016 0.914 0.007 -RHD HN53 N5 single 1.036 0.016 0.914 0.007 -RHD HN62 N6 single 1.036 0.016 0.914 0.007 -RHD HN63 N6 single 1.036 0.016 0.914 0.007 +RHD RH N1 SINGLE n 2.05 0.04 2.05 0.04 +RHD RH N2 SINGLE n 2.05 0.04 2.05 0.04 +RHD RH N3 SINGLE n 2.05 0.04 2.05 0.04 +RHD RH N4 SINGLE n 2.05 0.04 2.05 0.04 +RHD RH N5 SINGLE n 2.05 0.04 2.05 0.04 +RHD RH N6 SINGLE n 2.05 0.04 2.05 0.04 +RHD N1 HN11 SINGLE n 1.018 0.0520 0.898 0.0200 +RHD N1 HN12 SINGLE n 1.018 0.0520 0.898 0.0200 +RHD N1 HN13 SINGLE n 1.018 0.0520 0.898 0.0200 +RHD N2 HN21 SINGLE n 1.018 0.0520 0.898 0.0200 +RHD N2 HN22 SINGLE n 1.018 0.0520 0.898 0.0200 +RHD N2 HN23 SINGLE n 1.018 0.0520 0.898 0.0200 +RHD N3 HN31 SINGLE n 1.018 0.0520 0.898 0.0200 +RHD N3 HN32 SINGLE n 1.018 0.0520 0.898 0.0200 +RHD N3 HN33 SINGLE n 1.018 0.0520 0.898 0.0200 +RHD N4 HN41 SINGLE n 1.018 0.0520 0.898 0.0200 +RHD N4 HN42 SINGLE n 1.018 0.0520 0.898 0.0200 +RHD N4 HN43 SINGLE n 1.018 0.0520 0.898 0.0200 +RHD N5 HN51 SINGLE n 1.018 0.0520 0.898 0.0200 +RHD N5 HN52 SINGLE n 1.018 0.0520 0.898 0.0200 +RHD N5 HN53 SINGLE n 1.018 0.0520 0.898 0.0200 +RHD N6 HN61 SINGLE n 1.018 0.0520 0.898 0.0200 +RHD N6 HN62 SINGLE n 1.018 0.0520 0.898 0.0200 +RHD N6 HN63 SINGLE n 1.018 0.0520 0.898 0.0200 loop_ _chem_comp_angle.comp_id @@ -100,98 +143,65 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RHD HN62 N6 HN63 106.760 3.000 -RHD HN62 N6 RH 106.689 3.000 -RHD HN63 N6 RH 106.746 3.000 -RHD N6 RH N5 180.000 3.000 -RHD N6 RH N2 89.993 3.000 -RHD N6 RH N3 90.029 3.000 -RHD N6 RH N4 89.996 3.000 -RHD N6 RH N1 90.007 3.000 -RHD N5 RH N2 89.999 3.000 -RHD N5 RH N3 89.984 3.000 -RHD N2 RH N3 89.997 3.000 -RHD N5 RH N4 89.990 3.000 -RHD N2 RH N4 89.994 3.000 -RHD N3 RH N4 179.972 3.000 -RHD N5 RH N1 90.001 3.000 -RHD N2 RH N1 180.000 3.000 -RHD N3 RH N1 90.003 3.000 -RHD N4 RH N1 90.006 3.000 -RHD RH N5 HN53 106.676 3.000 -RHD RH N5 HN52 106.697 3.000 -RHD HN53 N5 HN52 106.672 3.000 -RHD RH N2 HN23 106.737 3.000 -RHD RH N2 HN22 106.726 3.000 -RHD HN23 N2 HN22 106.666 3.000 -RHD RH N3 HN33 106.677 3.000 -RHD RH N3 HN32 106.719 3.000 -RHD HN33 N3 HN32 106.737 3.000 -RHD RH N4 HN43 106.684 3.000 -RHD RH N4 HN42 106.683 3.000 -RHD HN43 N4 HN42 106.691 3.000 -RHD RH N1 HN13 106.725 3.000 -RHD RH N1 HN12 106.700 3.000 -RHD HN13 N1 HN12 106.718 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -RHD var_1 HN63 N6 RH N1 -111.197 20.000 3 -RHD var_2 N6 RH N5 HN52 87.994 20.000 3 -RHD var_3 N6 RH N2 HN22 44.998 20.000 3 -RHD var_4 N6 RH N3 HN32 -134.976 20.000 3 -RHD var_5 N6 RH N4 HN42 111.222 20.000 3 -RHD var_6 N6 RH N1 HN12 -68.813 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -RHD chir_01 RH N6 N5 N2 cross4 N4 N1 N3 . . +RHD RH N1 HN11 109.47 5.0 +RHD RH N1 HN12 109.47 5.0 +RHD RH N1 HN13 109.47 5.0 +RHD RH N2 HN21 109.47 5.0 +RHD RH N2 HN22 109.47 5.0 +RHD RH N2 HN23 109.47 5.0 +RHD RH N3 HN31 109.47 5.0 +RHD RH N3 HN32 109.47 5.0 +RHD RH N3 HN33 109.47 5.0 +RHD RH N4 HN41 109.47 5.0 +RHD RH N4 HN42 109.47 5.0 +RHD RH N4 HN43 109.47 5.0 +RHD RH N5 HN51 109.47 5.0 +RHD RH N5 HN52 109.47 5.0 +RHD RH N5 HN53 109.47 5.0 +RHD RH N6 HN61 109.47 5.0 +RHD RH N6 HN62 109.47 5.0 +RHD RH N6 HN63 109.47 5.0 +RHD HN11 N1 HN12 107.512 3.00 +RHD HN11 N1 HN13 107.512 3.00 +RHD HN12 N1 HN13 107.512 3.00 +RHD HN21 N2 HN22 107.512 3.00 +RHD HN21 N2 HN23 107.512 3.00 +RHD HN22 N2 HN23 107.512 3.00 +RHD HN31 N3 HN32 107.512 3.00 +RHD HN31 N3 HN33 107.512 3.00 +RHD HN32 N3 HN33 107.512 3.00 +RHD HN41 N4 HN42 107.512 3.00 +RHD HN41 N4 HN43 107.512 3.00 +RHD HN42 N4 HN43 107.512 3.00 +RHD HN51 N5 HN52 107.512 3.00 +RHD HN51 N5 HN53 107.512 3.00 +RHD HN52 N5 HN53 107.512 3.00 +RHD HN61 N6 HN62 107.512 3.00 +RHD HN61 N6 HN63 107.512 3.00 +RHD HN62 N6 HN63 107.512 3.00 +RHD N1 RH N4 90.1 5.91 +RHD N1 RH N5 90.1 5.91 +RHD N1 RH N2 90.1 5.91 +RHD N1 RH N3 180.0 7.32 +RHD N1 RH N6 90.1 5.91 +RHD N4 RH N5 90.1 5.91 +RHD N4 RH N2 180.0 7.32 +RHD N4 RH N3 90.1 5.91 +RHD N4 RH N6 90.1 5.91 +RHD N5 RH N2 90.1 5.91 +RHD N5 RH N3 90.1 5.91 +RHD N5 RH N6 180.0 7.32 +RHD N2 RH N3 90.1 5.91 +RHD N2 RH N6 90.1 5.91 +RHD N3 RH N6 90.1 5.91 loop_ -_chem_comp_plane_atom.comp_id -_chem_comp_plane_atom.plane_id -_chem_comp_plane_atom.atom_id -_chem_comp_plane_atom.dist_esd -RHD plan-1 N1 0.020 -RHD plan-1 RH 0.020 -RHD plan-1 HN12 0.020 -RHD plan-1 HN13 0.020 -RHD plan-2 N2 0.020 -RHD plan-2 RH 0.020 -RHD plan-2 HN22 0.020 -RHD plan-2 HN23 0.020 -RHD plan-3 N3 0.020 -RHD plan-3 RH 0.020 -RHD plan-3 HN32 0.020 -RHD plan-3 HN33 0.020 -RHD plan-4 N4 0.020 -RHD plan-4 RH 0.020 -RHD plan-4 HN42 0.020 -RHD plan-4 HN43 0.020 -RHD plan-5 N5 0.020 -RHD plan-5 RH 0.020 -RHD plan-5 HN52 0.020 -RHD plan-5 HN53 0.020 -RHD plan-6 N6 0.020 -RHD plan-6 RH 0.020 -RHD plan-6 HN62 0.020 -RHD plan-6 HN63 0.020 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RHD acedrg 311 'dictionary generator' +RHD 'acedrg_database' 12 'data source' +RHD rdkit 2019.09.1 'Chemoinformatics tool' +RHD servalcat 0.4.93 'optimization tool' +RHD metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RHE.cif b/r/RHE.cif new file mode 100644 index 000000000..2a2465fd0 --- /dev/null +++ b/r/RHE.cif @@ -0,0 +1,79 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RHE RHE "rhenium (IV) hexachloride" NON-POLYMER 6 0 . + +data_comp_RHE +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RHE RE RE RE RE 0.00 -28.015 38.719 12.508 +RHE CL1 CL1 CL CL -1.00 -26.164 38.926 11.059 +RHE CL2 CL2 CL CL -1.00 -29.871 38.519 13.951 +RHE CL3 CL3 CL CL -1.00 -29.358 39.880 10.954 +RHE CL4 CL4 CL CL -1.00 -26.673 37.565 14.070 +RHE CL5 CL5 CL CL -1.00 -27.445 40.767 13.532 +RHE CL6 CL6 CL CL -1.00 -28.594 36.674 11.483 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RHE CL3 RE SING 2.36 0.02 2.36 0.02 +RHE CL1 RE SING 2.36 0.02 2.36 0.02 +RHE CL6 RE SING 2.36 0.02 2.36 0.02 +RHE RE CL5 SING 2.36 0.02 2.36 0.02 +RHE RE CL2 SING 2.36 0.02 2.36 0.02 +RHE RE CL4 SING 2.36 0.02 2.36 0.02 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RHE acedrg 311 'dictionary generator' +RHE 'acedrg_database' 12 'data source' +RHE rdkit 2019.09.1 'Chemoinformatics tool' +RHE metalCoord 0.1.63 'metal coordination analysis' +RHE servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RHE CL3 RE CL1 90.0 0.95 +RHE CL3 RE CL6 90.0 0.95 +RHE CL3 RE CL5 90.0 0.95 +RHE CL3 RE CL2 90.0 0.95 +RHE CL3 RE CL4 179.25 1.31 +RHE CL1 RE CL6 90.0 0.95 +RHE CL1 RE CL5 90.0 0.95 +RHE CL1 RE CL2 179.25 1.31 +RHE CL1 RE CL4 90.0 0.95 +RHE CL6 RE CL5 179.25 1.31 +RHE CL6 RE CL2 90.0 0.95 +RHE CL6 RE CL4 90.0 0.95 +RHE CL5 RE CL2 90.0 0.95 +RHE CL5 RE CL4 90.0 0.95 +RHE CL2 RE CL4 90.0 0.95 diff --git a/r/RHL.cif b/r/RHL.cif index cf82e92ce..ad3a6e62b 100644 --- a/r/RHL.cif +++ b/r/RHL.cif @@ -7,76 +7,77 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RHL RHL '[N,N-di(pyridin-2-yl-kappaN)dodecana' NON-POLYMER 58 27 . +RHL RHL "[N,N-di(pyridin-2-yl-kappaN)dodecanamide]rhodium" NON-POLYMER 57 26 . data_comp_RHL loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RHL O1 O O 0.000 32.851 45.191 112.781 -RHL C1 C C 0.000 32.757 45.445 111.597 -RHL N5 N N 0.000 31.545 45.987 111.087 -RHL C15 C CR6 0.000 30.439 46.239 111.934 -RHL C14 C CR16 0.000 29.686 45.187 112.426 -RHL H14 H H 0.000 29.948 44.167 112.175 -RHL C13 C CR16 0.000 28.612 45.440 113.229 -RHL H13 H H 0.000 28.025 44.621 113.626 -RHL C12 C CR16 0.000 28.280 46.730 113.530 -RHL H12 H H 0.000 27.426 46.933 114.166 -RHL C11 C CR16 0.000 29.030 47.782 113.026 -RHL H11 H H 0.000 28.763 48.804 113.267 -RHL N4 N NR6 0.000 30.103 47.526 112.228 -RHL C16 C CR6 0.000 31.356 46.307 109.721 -RHL C17 C CR16 0.000 30.898 45.344 108.837 -RHL H17 H H 0.000 30.700 44.338 109.187 -RHL C18 C CR16 0.000 30.696 45.663 107.527 -RHL H18 H H 0.000 30.350 44.910 106.830 -RHL C19 C CR16 0.000 30.932 46.938 107.099 -RHL H19 H H 0.000 30.769 47.197 106.060 -RHL C20 C CR16 0.000 31.379 47.903 107.990 -RHL H20 H H 0.000 31.566 48.913 107.646 -RHL N6 N NR6 0.000 31.582 47.580 109.296 -RHL RH1 RH RH 0.000 31.813 48.502 111.106 -RHL C2 C CH2 0.000 33.945 45.167 110.702 -RHL H21 H H 0.000 34.124 46.025 110.050 -RHL H22 H H 0.000 33.748 44.283 110.093 -RHL C3 C CH2 0.000 35.166 44.925 111.569 -RHL H31 H H 0.000 34.863 44.972 112.618 -RHL H32 H H 0.000 35.897 45.711 111.368 -RHL C4 C CH2 0.000 35.781 43.576 111.280 -RHL H41 H H 0.000 35.196 43.075 110.506 -RHL H42 H H 0.000 35.767 42.974 112.191 -RHL C5 C CH2 0.000 37.205 43.746 110.808 -RHL H51 H H 0.000 37.691 44.514 111.414 -RHL H52 H H 0.000 37.198 44.059 109.762 -RHL C6 C CH2 0.000 37.962 42.442 110.941 -RHL H61 H H 0.000 37.358 41.614 110.563 -RHL H62 H H 0.000 38.216 42.257 111.987 -RHL C7 C CH2 0.000 39.228 42.558 110.127 -RHL H71 H H 0.000 39.753 43.463 110.441 -RHL H72 H H 0.000 38.949 42.647 109.075 -RHL C8 C CH2 0.000 40.130 41.360 110.312 -RHL H81 H H 0.000 39.616 40.433 110.049 -RHL H82 H H 0.000 40.495 41.294 111.339 -RHL C9 C CH2 0.000 41.290 41.575 109.378 -RHL H91 H H 0.000 41.768 42.523 109.633 -RHL H92 H H 0.000 40.907 41.626 108.357 -RHL CA C CH2 0.000 42.293 40.460 109.485 -RHL HA1 H H 0.000 42.096 39.688 108.739 -RHL HA2 H H 0.000 42.273 40.015 110.482 -RHL CB C CH2 0.000 43.649 41.073 109.232 -RHL HB1 H H 0.000 44.184 41.169 110.179 -RHL HB2 H H 0.000 43.521 42.062 108.786 -RHL C01 C CH3 0.000 44.436 40.195 108.295 -RHL H013 H H 0.000 44.558 39.238 108.730 -RHL H012 H H 0.000 43.915 40.104 107.379 -RHL H011 H H 0.000 45.385 40.629 108.121 +RHL RH1 RH1 RH RH 0.00 -3.143 3.877 -0.362 +RHL C1 C1 C C 0 -2.732 -0.321 -0.304 +RHL O1 O1 O O 0 -3.072 -1.318 -0.914 +RHL C2 C2 C CH2 0 -1.306 -0.204 0.185 +RHL C3 C3 C CH2 0 -1.006 -0.812 1.562 +RHL C4 C4 C CH2 0 0.463 -1.220 1.804 +RHL C5 C5 C CH2 0 1.528 -0.124 1.933 +RHL C6 C6 C CH2 0 2.350 0.255 0.697 +RHL C7 C7 C CH2 0 3.520 -0.646 0.286 +RHL C8 C8 C CH2 0 3.224 -1.795 -0.682 +RHL C9 C9 C CH2 0 4.406 -2.424 -1.425 +RHL CA CA C CH2 0 5.215 -3.516 -0.716 +RHL CB CB C CH2 0 6.650 -3.202 -0.276 +RHL N4 N4 N NRD6 1 -3.736 2.770 1.092 +RHL N5 N5 N NH0 0 -3.498 0.832 -0.280 +RHL N6 N6 N NRD6 1 -4.198 2.738 -1.517 +RHL C11 C11 C CR16 0 -4.013 3.353 2.269 +RHL C12 C12 C CR16 0 -4.388 2.660 3.383 +RHL C13 C13 C CR16 0 -4.474 1.290 3.295 +RHL C14 C14 C CR16 0 -4.196 0.658 2.105 +RHL C15 C15 C CR6 0 -3.764 1.436 1.023 +RHL C16 C16 C CR6 0 -4.095 1.405 -1.489 +RHL C17 C17 C CR16 0 -4.617 0.621 -2.529 +RHL C18 C18 C CR16 0 -5.183 1.256 -3.610 +RHL C19 C19 C CR16 0 -5.259 2.630 -3.644 +RHL C20 C20 C CR16 0 -4.760 3.323 -2.585 +RHL C01 C01 C CH3 0 7.758 -3.527 -1.264 +RHL H1 H1 H H 0 -1.059 0.745 0.210 +RHL H2 H2 H H 0 -0.722 -0.634 -0.478 +RHL H3 H3 H H 0 -1.571 -1.606 1.683 +RHL H4 H4 H H 0 -1.265 -0.163 2.252 +RHL H5 H5 H H 0 0.730 -1.828 1.081 +RHL H6 H6 H H 0 0.488 -1.751 2.629 +RHL H7 H7 H H 0 2.153 -0.397 2.640 +RHL H8 H8 H H 0 1.088 0.693 2.259 +RHL H9 H9 H H 0 2.711 1.156 0.847 +RHL H10 H10 H H 0 1.736 0.332 -0.067 +RHL H11 H11 H H 0 3.917 -1.029 1.100 +RHL H12 H12 H H 0 4.209 -0.074 -0.119 +RHL H13 H13 H H 0 2.588 -1.471 -1.357 +RHL H14 H14 H H 0 2.761 -2.502 -0.180 +RHL H15 H15 H H 0 5.020 -1.703 -1.690 +RHL H16 H16 H H 0 4.060 -2.808 -2.260 +RHL H17 H17 H H 0 5.236 -4.305 -1.302 +RHL H18 H18 H H 0 4.734 -3.787 0.097 +RHL H19 H19 H H 0 6.819 -3.705 0.549 +RHL H20 H20 H H 0 6.711 -2.249 -0.047 +RHL H21 H21 H H 0 -3.950 4.292 2.321 +RHL H22 H22 H H 0 -4.583 3.109 4.190 +RHL H23 H23 H H 0 -4.731 0.779 4.046 +RHL H24 H24 H H 0 -4.243 -0.281 2.041 +RHL H25 H25 H H 0 -4.566 -0.313 -2.507 +RHL H26 H26 H H 0 -5.523 0.744 -4.326 +RHL H27 H27 H H 0 -5.648 3.078 -4.378 +RHL H28 H28 H H 0 -4.803 4.265 -2.600 +RHL H29 H29 H H 0 8.621 -3.276 -0.882 +RHL H30 H30 H H 0 7.615 -3.032 -2.093 +RHL H31 H31 H H 0 7.756 -4.485 -1.454 loop_ _chem_comp_tree.comp_id @@ -84,137 +85,200 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -RHL O1 n/a C1 START -RHL C1 O1 C2 . -RHL N5 C1 C16 . -RHL C15 N5 N4 . -RHL C14 C15 C13 . -RHL H14 C14 . . -RHL C13 C14 C12 . -RHL H13 C13 . . -RHL C12 C13 C11 . -RHL H12 C12 . . -RHL C11 C12 H11 . -RHL H11 C11 . . -RHL N4 C15 . . -RHL C16 N5 C17 . -RHL C17 C16 C18 . -RHL H17 C17 . . -RHL C18 C17 C19 . -RHL H18 C18 . . -RHL C19 C18 C20 . -RHL H19 C19 . . -RHL C20 C19 N6 . -RHL H20 C20 . . -RHL N6 C20 RH1 . -RHL RH1 N6 . . -RHL C2 C1 C3 . -RHL H21 C2 . . -RHL H22 C2 . . -RHL C3 C2 C4 . -RHL H31 C3 . . -RHL H32 C3 . . -RHL C4 C3 C5 . -RHL H41 C4 . . -RHL H42 C4 . . -RHL C5 C4 C6 . -RHL H51 C5 . . -RHL H52 C5 . . -RHL C6 C5 C7 . -RHL H61 C6 . . -RHL H62 C6 . . -RHL C7 C6 C8 . -RHL H71 C7 . . -RHL H72 C7 . . -RHL C8 C7 C9 . -RHL H81 C8 . . -RHL H82 C8 . . -RHL C9 C8 CA . -RHL H91 C9 . . -RHL H92 C9 . . -RHL CA C9 CB . -RHL HA1 CA . . -RHL HA2 CA . . -RHL CB CA C01 . -RHL HB1 CB . . -RHL HB2 CB . . -RHL C01 CB H011 . -RHL H013 C01 . . -RHL H012 C01 . . -RHL H011 C01 . END -RHL RH1 N4 . ADD -RHL N4 C11 . ADD -RHL N6 C16 . ADD +RHL O1 n/a C1 START +RHL C1 O1 C2 . +RHL N5 C1 C16 . +RHL C15 N5 N4 . +RHL C14 C15 C13 . +RHL H14 C14 . . +RHL C13 C14 C12 . +RHL H13 C13 . . +RHL C12 C13 C11 . +RHL H12 C12 . . +RHL C11 C12 H11 . +RHL H11 C11 . . +RHL N4 C15 . . +RHL C16 N5 C17 . +RHL C17 C16 C18 . +RHL H17 C17 . . +RHL C18 C17 C19 . +RHL H18 C18 . . +RHL C19 C18 C20 . +RHL H19 C19 . . +RHL C20 C19 N6 . +RHL H20 C20 . . +RHL N6 C20 RH1 . +RHL RH1 N6 . . +RHL C2 C1 C3 . +RHL H21 C2 . . +RHL H22 C2 . . +RHL C3 C2 C4 . +RHL H31 C3 . . +RHL H32 C3 . . +RHL C4 C3 C5 . +RHL H41 C4 . . +RHL H42 C4 . . +RHL C5 C4 C6 . +RHL H51 C5 . . +RHL H52 C5 . . +RHL C6 C5 C7 . +RHL H61 C6 . . +RHL H62 C6 . . +RHL C7 C6 C8 . +RHL H71 C7 . . +RHL H72 C7 . . +RHL C8 C7 C9 . +RHL H81 C8 . . +RHL H82 C8 . . +RHL C9 C8 CA . +RHL H91 C9 . . +RHL H92 C9 . . +RHL CA C9 CB . +RHL HA1 CA . . +RHL HA2 CA . . +RHL CB CA C01 . +RHL HB1 CB . . +RHL HB2 CB . . +RHL C01 CB H011 . +RHL H013 C01 . . +RHL H012 C01 . . +RHL H011 C01 . END +RHL RH1 N4 . ADD +RHL N4 C11 . ADD +RHL N6 C16 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RHL C1 C(NC[6a]2)(CCHH)(O) +RHL O1 O(CCN) +RHL C2 C(CCHH)(CNO)(H)2 +RHL C3 C(CCHH)2(H)2 +RHL C4 C(CCHH)2(H)2 +RHL C5 C(CCHH)2(H)2 +RHL C6 C(CCHH)2(H)2 +RHL C7 C(CCHH)2(H)2 +RHL C8 C(CCHH)2(H)2 +RHL C9 C(CCHH)2(H)2 +RHL CA C(CCHH)2(H)2 +RHL CB C(CCHH)(CH3)(H)2 +RHL N4 N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<3>,2|H<1>} +RHL N5 N(C[6a]C[6a]N[6a])2(CCO) +RHL N6 N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<3>,2|H<1>} +RHL C11 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +RHL C12 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RHL C13 C[6a](C[6a]C[6a]H)2(H){1|H<1>,1|N<2>,1|N<3>} +RHL C14 C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(H){1|C<3>,1|H<1>} +RHL C15 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[6a]C){1|C<3>,2|H<1>} +RHL C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[6a]C){1|C<3>,2|H<1>} +RHL C17 C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(H){1|C<3>,1|H<1>} +RHL C18 C[6a](C[6a]C[6a]H)2(H){1|H<1>,1|N<2>,1|N<3>} +RHL C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RHL C20 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +RHL C01 C(CCHH)(H)3 +RHL H1 H(CCCH) +RHL H2 H(CCCH) +RHL H3 H(CCCH) +RHL H4 H(CCCH) +RHL H5 H(CCCH) +RHL H6 H(CCCH) +RHL H7 H(CCCH) +RHL H8 H(CCCH) +RHL H9 H(CCCH) +RHL H10 H(CCCH) +RHL H11 H(CCCH) +RHL H12 H(CCCH) +RHL H13 H(CCCH) +RHL H14 H(CCCH) +RHL H15 H(CCCH) +RHL H16 H(CCCH) +RHL H17 H(CCCH) +RHL H18 H(CCCH) +RHL H19 H(CCCH) +RHL H20 H(CCCH) +RHL H21 H(C[6a]C[6a]N[6a]) +RHL H22 H(C[6a]C[6a]2) +RHL H23 H(C[6a]C[6a]2) +RHL H24 H(C[6a]C[6a]2) +RHL H25 H(C[6a]C[6a]2) +RHL H26 H(C[6a]C[6a]2) +RHL H27 H(C[6a]C[6a]2) +RHL H28 H(C[6a]C[6a]N[6a]) +RHL H29 H(CCHH) +RHL H30 H(CCHH) +RHL H31 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RHL C1 O1 double 1.220 0.020 1.220 0.020 -RHL C2 C1 single 1.510 0.020 1.510 0.020 -RHL N5 C1 single 1.330 0.020 1.330 0.020 -RHL C3 C2 single 1.524 0.020 1.524 0.020 -RHL C4 C3 single 1.524 0.020 1.524 0.020 -RHL C5 C4 single 1.524 0.020 1.524 0.020 -RHL C6 C5 single 1.524 0.020 1.524 0.020 -RHL C7 C6 single 1.524 0.020 1.524 0.020 -RHL C8 C7 single 1.524 0.020 1.524 0.020 -RHL C9 C8 single 1.524 0.020 1.524 0.020 -RHL CA C9 single 1.524 0.020 1.524 0.020 -RHL CB CA single 1.524 0.020 1.524 0.020 -RHL C01 CB single 1.513 0.020 1.513 0.020 -RHL RH1 N4 single 2.266 0.020 2.266 0.020 -RHL RH1 N6 single 2.044 0.020 2.044 0.020 -RHL N4 C11 single 1.337 0.020 1.337 0.020 -RHL N4 C15 single 1.410 0.020 1.410 0.020 -RHL C15 N5 single 1.400 0.020 1.400 0.020 -RHL C16 N5 single 1.400 0.020 1.400 0.020 -RHL N6 C16 single 1.410 0.020 1.410 0.020 -RHL N6 C20 single 1.337 0.020 1.337 0.020 -RHL C11 C12 aromatic 1.390 0.020 1.390 0.020 -RHL C12 C13 aromatic 1.390 0.020 1.390 0.020 -RHL C13 C14 aromatic 1.390 0.020 1.390 0.020 -RHL C14 C15 aromatic 1.390 0.020 1.390 0.020 -RHL C17 C16 aromatic 1.390 0.020 1.390 0.020 -RHL C18 C17 aromatic 1.390 0.020 1.390 0.020 -RHL C19 C18 aromatic 1.390 0.020 1.390 0.020 -RHL C20 C19 aromatic 1.390 0.020 1.390 0.020 -RHL H21 C2 single 1.089 0.010 0.989 0.005 -RHL H22 C2 single 1.089 0.010 0.989 0.005 -RHL H31 C3 single 1.089 0.010 0.989 0.005 -RHL H32 C3 single 1.089 0.010 0.989 0.005 -RHL H41 C4 single 1.089 0.010 0.989 0.005 -RHL H42 C4 single 1.089 0.010 0.989 0.005 -RHL H51 C5 single 1.089 0.010 0.989 0.005 -RHL H52 C5 single 1.089 0.010 0.989 0.005 -RHL H61 C6 single 1.089 0.010 0.989 0.005 -RHL H62 C6 single 1.089 0.010 0.989 0.005 -RHL H71 C7 single 1.089 0.010 0.989 0.005 -RHL H72 C7 single 1.089 0.010 0.989 0.005 -RHL H81 C8 single 1.089 0.010 0.989 0.005 -RHL H82 C8 single 1.089 0.010 0.989 0.005 -RHL H91 C9 single 1.089 0.010 0.989 0.005 -RHL H92 C9 single 1.089 0.010 0.989 0.005 -RHL HA1 CA single 1.089 0.010 0.989 0.005 -RHL HA2 CA single 1.089 0.010 0.989 0.005 -RHL HB1 CB single 1.089 0.010 0.989 0.005 -RHL HB2 CB single 1.089 0.010 0.989 0.005 -RHL H11 C11 single 1.082 0.013 0.975 0.010 -RHL H12 C12 single 1.082 0.013 0.975 0.010 -RHL H13 C13 single 1.082 0.013 0.975 0.010 -RHL H14 C14 single 1.082 0.013 0.975 0.010 -RHL H17 C17 single 1.082 0.013 0.975 0.010 -RHL H18 C18 single 1.082 0.013 0.975 0.010 -RHL H19 C19 single 1.082 0.013 0.975 0.010 -RHL H20 C20 single 1.082 0.013 0.975 0.010 -RHL H011 C01 single 1.089 0.010 0.989 0.005 -RHL H012 C01 single 1.089 0.010 0.989 0.005 -RHL H013 C01 single 1.089 0.010 0.989 0.005 +RHL RH1 N4 SINGLE n 2.09 0.06 2.09 0.06 +RHL RH1 N6 SINGLE n 2.09 0.06 2.09 0.06 +RHL C1 O1 DOUBLE n 1.217 0.0100 1.217 0.0100 +RHL C1 C2 SINGLE n 1.507 0.0100 1.507 0.0100 +RHL C1 N5 SINGLE n 1.370 0.0100 1.370 0.0100 +RHL C2 C3 SINGLE n 1.517 0.0200 1.517 0.0200 +RHL C3 C4 SINGLE n 1.521 0.0200 1.521 0.0200 +RHL C4 C5 SINGLE n 1.523 0.0122 1.523 0.0122 +RHL C5 C6 SINGLE n 1.523 0.0122 1.523 0.0122 +RHL C6 C7 SINGLE n 1.523 0.0122 1.523 0.0122 +RHL C7 C8 SINGLE n 1.523 0.0122 1.523 0.0122 +RHL C8 C9 SINGLE n 1.523 0.0122 1.523 0.0122 +RHL C9 CA SINGLE n 1.523 0.0122 1.523 0.0122 +RHL CA CB SINGLE n 1.520 0.0170 1.520 0.0170 +RHL CB C01 SINGLE n 1.513 0.0200 1.513 0.0200 +RHL N4 C11 DOUBLE y 1.343 0.0110 1.343 0.0110 +RHL N4 C15 SINGLE y 1.334 0.0100 1.334 0.0100 +RHL N5 C15 SINGLE n 1.422 0.0154 1.422 0.0154 +RHL N5 C16 SINGLE n 1.422 0.0154 1.422 0.0154 +RHL N6 C16 DOUBLE y 1.334 0.0100 1.334 0.0100 +RHL N6 C20 SINGLE y 1.343 0.0110 1.343 0.0110 +RHL C11 C12 SINGLE y 1.373 0.0197 1.373 0.0197 +RHL C12 C13 DOUBLE y 1.379 0.0142 1.379 0.0142 +RHL C13 C14 SINGLE y 1.374 0.0115 1.374 0.0115 +RHL C14 C15 DOUBLE y 1.390 0.0134 1.390 0.0134 +RHL C16 C17 SINGLE y 1.390 0.0134 1.390 0.0134 +RHL C17 C18 DOUBLE y 1.374 0.0115 1.374 0.0115 +RHL C18 C19 SINGLE y 1.379 0.0142 1.379 0.0142 +RHL C19 C20 DOUBLE y 1.373 0.0197 1.373 0.0197 +RHL C2 H1 SINGLE n 1.092 0.0100 0.981 0.0172 +RHL C2 H2 SINGLE n 1.092 0.0100 0.981 0.0172 +RHL C3 H3 SINGLE n 1.092 0.0100 0.982 0.0161 +RHL C3 H4 SINGLE n 1.092 0.0100 0.982 0.0161 +RHL C4 H5 SINGLE n 1.092 0.0100 0.982 0.0163 +RHL C4 H6 SINGLE n 1.092 0.0100 0.982 0.0163 +RHL C5 H7 SINGLE n 1.092 0.0100 0.982 0.0163 +RHL C5 H8 SINGLE n 1.092 0.0100 0.982 0.0163 +RHL C6 H9 SINGLE n 1.092 0.0100 0.982 0.0163 +RHL C6 H10 SINGLE n 1.092 0.0100 0.982 0.0163 +RHL C7 H11 SINGLE n 1.092 0.0100 0.982 0.0163 +RHL C7 H12 SINGLE n 1.092 0.0100 0.982 0.0163 +RHL C8 H13 SINGLE n 1.092 0.0100 0.982 0.0163 +RHL C8 H14 SINGLE n 1.092 0.0100 0.982 0.0163 +RHL C9 H15 SINGLE n 1.092 0.0100 0.982 0.0163 +RHL C9 H16 SINGLE n 1.092 0.0100 0.982 0.0163 +RHL CA H17 SINGLE n 1.092 0.0100 0.982 0.0163 +RHL CA H18 SINGLE n 1.092 0.0100 0.982 0.0163 +RHL CB H19 SINGLE n 1.092 0.0100 0.981 0.0155 +RHL CB H20 SINGLE n 1.092 0.0100 0.981 0.0155 +RHL C11 H21 SINGLE n 1.085 0.0150 0.943 0.0175 +RHL C12 H22 SINGLE n 1.085 0.0150 0.943 0.0187 +RHL C13 H23 SINGLE n 1.085 0.0150 0.944 0.0187 +RHL C14 H24 SINGLE n 1.085 0.0150 0.942 0.0200 +RHL C17 H25 SINGLE n 1.085 0.0150 0.942 0.0200 +RHL C18 H26 SINGLE n 1.085 0.0150 0.944 0.0187 +RHL C19 H27 SINGLE n 1.085 0.0150 0.943 0.0187 +RHL C20 H28 SINGLE n 1.085 0.0150 0.943 0.0175 +RHL C01 H29 SINGLE n 1.092 0.0100 0.976 0.0140 +RHL C01 H30 SINGLE n 1.092 0.0100 0.976 0.0140 +RHL C01 H31 SINGLE n 1.092 0.0100 0.976 0.0140 loop_ _chem_comp_angle.comp_id @@ -223,115 +287,115 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RHL O1 C1 N5 123.000 3.000 -RHL O1 C1 C2 120.500 3.000 -RHL N5 C1 C2 116.500 3.000 -RHL C1 N5 C15 120.000 3.000 -RHL C1 N5 C16 120.000 3.000 -RHL C15 N5 C16 120.000 3.000 -RHL N5 C15 C14 120.000 3.000 -RHL N5 C15 N4 120.000 3.000 -RHL C14 C15 N4 120.000 3.000 -RHL C15 C14 H14 120.000 3.000 -RHL C15 C14 C13 120.000 3.000 -RHL H14 C14 C13 120.000 3.000 -RHL C14 C13 H13 120.000 3.000 -RHL C14 C13 C12 120.000 3.000 -RHL H13 C13 C12 120.000 3.000 -RHL C13 C12 H12 120.000 3.000 -RHL C13 C12 C11 120.000 3.000 -RHL H12 C12 C11 120.000 3.000 -RHL C12 C11 H11 120.000 3.000 -RHL C12 C11 N4 120.000 3.000 -RHL H11 C11 N4 120.000 3.000 -RHL C15 N4 RH1 120.000 3.000 -RHL C15 N4 C11 120.000 3.000 -RHL RH1 N4 C11 120.000 3.000 -RHL N5 C16 C17 120.000 3.000 -RHL N5 C16 N6 120.000 3.000 -RHL C17 C16 N6 120.000 3.000 -RHL C16 C17 H17 120.000 3.000 -RHL C16 C17 C18 120.000 3.000 -RHL H17 C17 C18 120.000 3.000 -RHL C17 C18 H18 120.000 3.000 -RHL C17 C18 C19 120.000 3.000 -RHL H18 C18 C19 120.000 3.000 -RHL C18 C19 H19 120.000 3.000 -RHL C18 C19 C20 120.000 3.000 -RHL H19 C19 C20 120.000 3.000 -RHL C19 C20 H20 120.000 3.000 -RHL C19 C20 N6 120.000 3.000 -RHL H20 C20 N6 120.000 3.000 -RHL C20 N6 RH1 120.000 3.000 -RHL C20 N6 C16 120.000 3.000 -RHL RH1 N6 C16 120.000 3.000 -RHL N6 RH1 N4 99.140 3.000 -RHL C1 C2 H21 109.470 3.000 -RHL C1 C2 H22 109.470 3.000 -RHL C1 C2 C3 109.470 3.000 -RHL H21 C2 H22 107.900 3.000 -RHL H21 C2 C3 109.470 3.000 -RHL H22 C2 C3 109.470 3.000 -RHL C2 C3 H31 109.470 3.000 -RHL C2 C3 H32 109.470 3.000 -RHL C2 C3 C4 111.000 3.000 -RHL H31 C3 H32 107.900 3.000 -RHL H31 C3 C4 109.470 3.000 -RHL H32 C3 C4 109.470 3.000 -RHL C3 C4 H41 109.470 3.000 -RHL C3 C4 H42 109.470 3.000 -RHL C3 C4 C5 111.000 3.000 -RHL H41 C4 H42 107.900 3.000 -RHL H41 C4 C5 109.470 3.000 -RHL H42 C4 C5 109.470 3.000 -RHL C4 C5 H51 109.470 3.000 -RHL C4 C5 H52 109.470 3.000 -RHL C4 C5 C6 111.000 3.000 -RHL H51 C5 H52 107.900 3.000 -RHL H51 C5 C6 109.470 3.000 -RHL H52 C5 C6 109.470 3.000 -RHL C5 C6 H61 109.470 3.000 -RHL C5 C6 H62 109.470 3.000 -RHL C5 C6 C7 111.000 3.000 -RHL H61 C6 H62 107.900 3.000 -RHL H61 C6 C7 109.470 3.000 -RHL H62 C6 C7 109.470 3.000 -RHL C6 C7 H71 109.470 3.000 -RHL C6 C7 H72 109.470 3.000 -RHL C6 C7 C8 111.000 3.000 -RHL H71 C7 H72 107.900 3.000 -RHL H71 C7 C8 109.470 3.000 -RHL H72 C7 C8 109.470 3.000 -RHL C7 C8 H81 109.470 3.000 -RHL C7 C8 H82 109.470 3.000 -RHL C7 C8 C9 111.000 3.000 -RHL H81 C8 H82 107.900 3.000 -RHL H81 C8 C9 109.470 3.000 -RHL H82 C8 C9 109.470 3.000 -RHL C8 C9 H91 109.470 3.000 -RHL C8 C9 H92 109.470 3.000 -RHL C8 C9 CA 111.000 3.000 -RHL H91 C9 H92 107.900 3.000 -RHL H91 C9 CA 109.470 3.000 -RHL H92 C9 CA 109.470 3.000 -RHL C9 CA HA1 109.470 3.000 -RHL C9 CA HA2 109.470 3.000 -RHL C9 CA CB 111.000 3.000 -RHL HA1 CA HA2 107.900 3.000 -RHL HA1 CA CB 109.470 3.000 -RHL HA2 CA CB 109.470 3.000 -RHL CA CB HB1 109.470 3.000 -RHL CA CB HB2 109.470 3.000 -RHL CA CB C01 111.000 3.000 -RHL HB1 CB HB2 107.900 3.000 -RHL HB1 CB C01 109.470 3.000 -RHL HB2 CB C01 109.470 3.000 -RHL CB C01 H013 109.470 3.000 -RHL CB C01 H012 109.470 3.000 -RHL CB C01 H011 109.470 3.000 -RHL H013 C01 H012 109.470 3.000 -RHL H013 C01 H011 109.470 3.000 -RHL H012 C01 H011 109.470 3.000 +RHL RH1 N4 C11 121.1755 5.0 +RHL RH1 N4 C15 121.1755 5.0 +RHL RH1 N6 C16 121.1755 5.0 +RHL RH1 N6 C20 121.1755 5.0 +RHL O1 C1 C2 121.955 1.50 +RHL O1 C1 N5 121.344 1.50 +RHL C2 C1 N5 116.702 1.50 +RHL C1 C2 C3 113.495 2.86 +RHL C1 C2 H1 109.234 1.50 +RHL C1 C2 H2 109.234 1.50 +RHL C3 C2 H1 108.951 1.50 +RHL C3 C2 H2 108.951 1.50 +RHL H1 C2 H2 107.827 1.56 +RHL C2 C3 C4 113.359 1.65 +RHL C2 C3 H3 108.843 1.50 +RHL C2 C3 H4 108.843 1.50 +RHL C4 C3 H3 108.648 1.50 +RHL C4 C3 H4 108.648 1.50 +RHL H3 C3 H4 107.566 1.82 +RHL C3 C4 C5 114.444 3.00 +RHL C3 C4 H5 108.648 1.50 +RHL C3 C4 H6 108.648 1.50 +RHL C5 C4 H5 108.648 1.50 +RHL C5 C4 H6 108.648 1.50 +RHL H5 C4 H6 107.566 1.82 +RHL C4 C5 C6 114.444 3.00 +RHL C4 C5 H7 108.648 1.50 +RHL C4 C5 H8 108.648 1.50 +RHL C6 C5 H7 108.648 1.50 +RHL C6 C5 H8 108.648 1.50 +RHL H7 C5 H8 107.566 1.82 +RHL C5 C6 C7 114.444 3.00 +RHL C5 C6 H9 108.648 1.50 +RHL C5 C6 H10 108.648 1.50 +RHL C7 C6 H9 108.648 1.50 +RHL C7 C6 H10 108.648 1.50 +RHL H9 C6 H10 107.566 1.82 +RHL C6 C7 C8 114.444 3.00 +RHL C6 C7 H11 108.648 1.50 +RHL C6 C7 H12 108.648 1.50 +RHL C8 C7 H11 108.648 1.50 +RHL C8 C7 H12 108.648 1.50 +RHL H11 C7 H12 107.566 1.82 +RHL C7 C8 C9 114.444 3.00 +RHL C7 C8 H13 108.648 1.50 +RHL C7 C8 H14 108.648 1.50 +RHL C9 C8 H13 108.648 1.50 +RHL C9 C8 H14 108.648 1.50 +RHL H13 C8 H14 107.566 1.82 +RHL C8 C9 CA 114.444 3.00 +RHL C8 C9 H15 108.648 1.50 +RHL C8 C9 H16 108.648 1.50 +RHL CA C9 H15 108.648 1.50 +RHL CA C9 H16 108.648 1.50 +RHL H15 C9 H16 107.566 1.82 +RHL C9 CA CB 114.717 3.00 +RHL C9 CA H17 108.648 1.50 +RHL C9 CA H18 108.648 1.50 +RHL CB CA H17 108.530 2.67 +RHL CB CA H18 108.530 2.67 +RHL H17 CA H18 107.566 1.82 +RHL CA CB C01 114.014 3.00 +RHL CA CB H19 108.682 2.59 +RHL CA CB H20 108.682 2.59 +RHL C01 CB H19 108.861 1.94 +RHL C01 CB H20 108.861 1.94 +RHL H19 CB H20 107.740 2.11 +RHL C11 N4 C15 117.649 2.11 +RHL C1 N5 C15 120.282 3.00 +RHL C1 N5 C16 120.282 3.00 +RHL C15 N5 C16 119.437 1.50 +RHL C16 N6 C20 117.649 2.11 +RHL N4 C11 C12 123.737 1.50 +RHL N4 C11 H21 117.784 1.50 +RHL C12 C11 H21 118.470 1.50 +RHL C11 C12 C13 118.344 1.50 +RHL C11 C12 H22 120.760 1.50 +RHL C13 C12 H22 120.895 1.50 +RHL C12 C13 C14 119.739 1.50 +RHL C12 C13 H23 120.410 1.50 +RHL C14 C13 H23 119.846 1.50 +RHL C13 C14 C15 117.550 1.50 +RHL C13 C14 H24 121.210 1.50 +RHL C15 C14 H24 121.240 1.50 +RHL N4 C15 N5 115.798 1.50 +RHL N4 C15 C14 122.996 1.50 +RHL N5 C15 C14 121.206 1.50 +RHL N5 C16 N6 115.798 1.50 +RHL N5 C16 C17 121.206 1.50 +RHL N6 C16 C17 122.996 1.50 +RHL C16 C17 C18 117.550 1.50 +RHL C16 C17 H25 121.240 1.50 +RHL C18 C17 H25 121.210 1.50 +RHL C17 C18 C19 119.739 1.50 +RHL C17 C18 H26 119.846 1.50 +RHL C19 C18 H26 120.410 1.50 +RHL C18 C19 C20 118.344 1.50 +RHL C18 C19 H27 120.895 1.50 +RHL C20 C19 H27 120.760 1.50 +RHL N6 C20 C19 123.737 1.50 +RHL N6 C20 H28 117.784 1.50 +RHL C19 C20 H28 118.470 1.50 +RHL CB C01 H29 109.544 1.50 +RHL CB C01 H30 109.544 1.50 +RHL CB C01 H31 109.544 1.50 +RHL H29 C01 H30 109.381 1.50 +RHL H29 C01 H31 109.381 1.50 +RHL H30 C01 H31 109.381 1.50 +RHL N4 RH1 N6 120.0 5.0 loop_ _chem_comp_tor.comp_id @@ -343,79 +407,102 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RHL var_1 O1 C1 N5 C16 180.000 20.000 2 -RHL var_2 C1 N5 C15 N4 108.667 20.000 3 -RHL CONST_1 N5 C15 C14 C13 0.000 0.000 0 -RHL CONST_2 C15 C14 C13 C12 0.000 0.000 0 -RHL CONST_3 C14 C13 C12 C11 0.000 0.000 0 -RHL CONST_4 C13 C12 C11 N4 0.000 0.000 0 -RHL CONST_5 N5 C15 N4 RH1 0.000 0.000 0 -RHL CONST_6 C15 N4 C11 C12 0.000 0.000 0 -RHL var_3 C1 N5 C16 C17 87.722 20.000 3 -RHL CONST_7 N5 C16 C17 C18 0.000 0.000 0 -RHL CONST_8 C16 C17 C18 C19 0.000 0.000 0 -RHL CONST_9 C17 C18 C19 C20 0.000 0.000 0 -RHL CONST_10 C18 C19 C20 N6 0.000 0.000 0 -RHL CONST_11 C19 C20 N6 RH1 0.000 0.000 0 -RHL CONST_12 C20 N6 C16 N5 0.000 0.000 0 -RHL var_4 C20 N6 RH1 N4 122.419 20.000 3 -RHL var_5 N6 RH1 N4 C15 51.740 20.000 3 -RHL var_6 O1 C1 C2 C3 180.000 20.000 3 -RHL var_7 C1 C2 C3 C4 180.000 20.000 3 -RHL var_8 C2 C3 C4 C5 180.000 20.000 3 -RHL var_9 C3 C4 C5 C6 180.000 20.000 3 -RHL var_10 C4 C5 C6 C7 180.000 20.000 3 -RHL var_11 C5 C6 C7 C8 180.000 20.000 3 -RHL var_12 C6 C7 C8 C9 180.000 20.000 3 -RHL var_13 C7 C8 C9 CA 180.000 20.000 3 -RHL var_14 C8 C9 CA CB 180.000 20.000 3 -RHL var_15 C9 CA CB C01 180.000 20.000 3 -RHL var_16 CA CB C01 H011 180.000 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -RHL chir_01 RH1 N6 . N4 cross1 +RHL sp2_sp2_1 O1 C1 N5 C15 0.000 5.0 2 +RHL sp2_sp3_1 O1 C1 C2 C3 120.000 20.0 6 +RHL sp3_sp3_1 C9 CA CB C01 180.000 10.0 3 +RHL sp3_sp3_2 H29 C01 CB CA 180.000 10.0 3 +RHL const_0 C12 C11 N4 C15 0.000 0.0 1 +RHL const_1 N5 C15 N4 C11 180.000 0.0 1 +RHL sp2_sp2_2 N4 C15 N5 C1 0.000 5.0 2 +RHL sp2_sp2_3 N6 C16 N5 C1 0.000 5.0 2 +RHL const_2 N5 C16 N6 C20 180.000 0.0 1 +RHL const_3 C19 C20 N6 C16 0.000 0.0 1 +RHL const_4 N4 C11 C12 C13 0.000 0.0 1 +RHL const_5 C11 C12 C13 C14 0.000 0.0 1 +RHL const_6 C12 C13 C14 C15 0.000 0.0 1 +RHL const_7 C13 C14 C15 N5 180.000 0.0 1 +RHL const_8 N5 C16 C17 C18 180.000 0.0 1 +RHL const_9 C16 C17 C18 C19 0.000 0.0 1 +RHL const_10 C17 C18 C19 C20 0.000 0.0 1 +RHL const_11 C18 C19 C20 N6 0.000 0.0 1 +RHL sp3_sp3_3 C1 C2 C3 C4 180.000 10.0 3 +RHL sp3_sp3_4 C2 C3 C4 C5 180.000 10.0 3 +RHL sp3_sp3_5 C3 C4 C5 C6 180.000 10.0 3 +RHL sp3_sp3_6 C4 C5 C6 C7 180.000 10.0 3 +RHL sp3_sp3_7 C5 C6 C7 C8 180.000 10.0 3 +RHL sp3_sp3_8 C6 C7 C8 C9 180.000 10.0 3 +RHL sp3_sp3_9 C7 C8 C9 CA 180.000 10.0 3 +RHL sp3_sp3_10 C8 C9 CA CB 180.000 10.0 3 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RHL plan-1 C1 0.020 -RHL plan-1 O1 0.020 -RHL plan-1 C2 0.020 -RHL plan-1 N5 0.020 -RHL plan-2 N4 0.020 -RHL plan-2 RH1 0.020 -RHL plan-2 C11 0.020 -RHL plan-2 C15 0.020 -RHL plan-2 C12 0.020 -RHL plan-2 C13 0.020 -RHL plan-2 C14 0.020 -RHL plan-2 H11 0.020 -RHL plan-2 H12 0.020 -RHL plan-2 H13 0.020 -RHL plan-2 H14 0.020 -RHL plan-2 N5 0.020 -RHL plan-3 N5 0.020 -RHL plan-3 C1 0.020 -RHL plan-3 C15 0.020 -RHL plan-3 C16 0.020 -RHL plan-4 N6 0.020 -RHL plan-4 RH1 0.020 +RHL plan-5 RH1 0.060 +RHL plan-5 N4 0.060 +RHL plan-5 C11 0.060 +RHL plan-5 C15 0.060 +RHL plan-6 RH1 0.060 +RHL plan-6 N6 0.060 +RHL plan-6 C16 0.060 +RHL plan-6 C20 0.060 +RHL plan-1 C11 0.020 +RHL plan-1 C12 0.020 +RHL plan-1 C13 0.020 +RHL plan-1 C14 0.020 +RHL plan-1 C15 0.020 +RHL plan-1 H21 0.020 +RHL plan-1 H22 0.020 +RHL plan-1 H23 0.020 +RHL plan-1 H24 0.020 +RHL plan-1 N4 0.020 +RHL plan-1 N5 0.020 +RHL plan-2 C16 0.020 +RHL plan-2 C17 0.020 +RHL plan-2 C18 0.020 +RHL plan-2 C19 0.020 +RHL plan-2 C20 0.020 +RHL plan-2 H25 0.020 +RHL plan-2 H26 0.020 +RHL plan-2 H27 0.020 +RHL plan-2 H28 0.020 +RHL plan-2 N5 0.020 +RHL plan-2 N6 0.020 +RHL plan-3 C1 0.020 +RHL plan-3 C2 0.020 +RHL plan-3 N5 0.020 +RHL plan-3 O1 0.020 +RHL plan-4 C1 0.020 +RHL plan-4 C15 0.020 RHL plan-4 C16 0.020 -RHL plan-4 C20 0.020 -RHL plan-4 C17 0.020 -RHL plan-4 C18 0.020 -RHL plan-4 C19 0.020 -RHL plan-4 N5 0.020 -RHL plan-4 H17 0.020 -RHL plan-4 H18 0.020 -RHL plan-4 H19 0.020 -RHL plan-4 H20 0.020 +RHL plan-4 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RHL ring-1 N4 YES +RHL ring-1 C11 YES +RHL ring-1 C12 YES +RHL ring-1 C13 YES +RHL ring-1 C14 YES +RHL ring-1 C15 YES +RHL ring-2 N6 YES +RHL ring-2 C16 YES +RHL ring-2 C17 YES +RHL ring-2 C18 YES +RHL ring-2 C19 YES +RHL ring-2 C20 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RHL acedrg 311 'dictionary generator' +RHL 'acedrg_database' 12 'data source' +RHL rdkit 2019.09.1 'Chemoinformatics tool' +RHL servalcat 0.4.95 'optimization tool' +RHL metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RHM.cif b/r/RHM.cif index 481bc0ddc..f9403a233 100644 --- a/r/RHM.cif +++ b/r/RHM.cif @@ -7,74 +7,75 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RHM RHM 'DELTA-ALPHA-RH[2R,9R-DIAMINO-4,7-DIA' NON-POLYMER 56 29 . +RHM RHM "DELTA-ALPHA-RH[2R,9R-DIAMINO-4,7-DIAZADECANE]9,10-PHENANTHRENEQUINONE DIIMINE" NON-POLYMER 55 28 . data_comp_RHM loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RHM C11 C CH3 0.000 0.000 0.000 0.000 -RHM H111 H H 0.000 -0.365 0.941 0.322 -RHM H112 H H 0.000 -0.024 -0.682 0.810 -RHM H113 H H 0.000 0.998 0.107 -0.340 -RHM C10 C CH1 0.000 -0.877 -0.527 -1.140 -RHM H10 H H 0.000 -0.455 -1.477 -1.498 -RHM C9 C CH2 0.000 -0.867 0.467 -2.279 -RHM H91 H H 0.000 -0.401 -0.023 -3.136 -RHM H92 H H 0.000 -0.253 1.315 -1.967 -RHM N8 N NT 0.000 -2.206 0.940 -2.651 -RHM C7 C CH2 0.000 -2.159 0.776 -4.137 -RHM H71 H H 0.000 -2.719 -0.113 -4.433 -RHM H72 H H 0.000 -1.124 0.682 -4.471 -RHM C6 C CH2 0.000 -2.800 2.031 -4.781 -RHM H61 H H 0.000 -2.768 1.915 -5.867 -RHM H62 H H 0.000 -2.212 2.905 -4.493 -RHM N5 N NH1 0.000 -4.158 2.206 -4.359 -RHM HN5 H H 0.000 -4.968 2.200 -4.962 -RHM C4 C CH2 0.000 -4.175 2.398 -2.889 -RHM H41 H H 0.000 -4.319 3.439 -2.592 -RHM H42 H H 0.000 -3.288 1.999 -2.393 -RHM C3 C CH1 0.000 -5.404 1.574 -2.485 -RHM H3 H H 0.000 -5.567 1.624 -1.399 -RHM C2 C CH3 0.000 -6.636 2.064 -3.241 -RHM H23 H H 0.000 -7.468 1.457 -2.992 -RHM H22 H H 0.000 -6.840 3.068 -2.972 -RHM H21 H H 0.000 -6.457 2.008 -4.283 -RHM RH RH RH 2.000 -3.491 -0.305 -1.985 -RHM N1 N NH1 0.000 -5.071 0.200 -2.900 -RHM HN1 H H 0.000 -5.590 -0.369 -3.553 -RHM N12 N NH1 0.000 -2.220 -0.773 -0.642 -RHM H12 H H 0.000 -2.445 -1.136 0.273 -RHM N14 N N 0.000 -4.043 0.984 -0.707 -RHM C25 C CR6 0.000 -4.876 0.469 0.139 -RHM C21 C CR66 0.000 -5.511 1.192 1.282 -RHM C16 C CR16 0.000 -5.201 2.535 1.493 -RHM H16 H H 0.000 -4.512 3.044 0.830 -RHM C24 C CR6 0.000 -5.211 -0.947 -0.072 -RHM N13 N N 0.000 -4.630 -1.519 -1.075 -RHM C23 C CR66 0.000 -6.173 -1.600 0.866 -RHM C29 C CR16 0.000 -6.504 -2.941 0.677 -RHM H29 H H 0.000 -6.065 -3.498 -0.141 -RHM C28 C CR16 0.000 -7.392 -3.556 1.536 -RHM H28 H H 0.000 -7.649 -4.598 1.389 -RHM C22 C CR66 0.000 -6.743 -0.883 1.924 -RHM C26 C CR16 0.000 -7.638 -1.520 2.784 -RHM H26 H H 0.000 -8.082 -0.973 3.607 -RHM C27 C CR16 0.000 -7.956 -2.848 2.585 -RHM H27 H H 0.000 -8.652 -3.340 3.253 -RHM C20 C CR66 0.000 -6.402 0.538 2.138 -RHM C19 C CR16 0.000 -6.974 1.238 3.201 -RHM H19 H H 0.000 -7.665 0.740 3.870 -RHM C18 C CR16 0.000 -6.657 2.567 3.399 -RHM H18 H H 0.000 -7.101 3.108 4.225 -RHM C17 C CR16 0.000 -5.774 3.213 2.548 -RHM H17 H H 0.000 -5.533 4.256 2.713 +RHM RH RH RH RH 5.00 72.767 -7.253 105.192 +RHM N1 N1 N NH1 -1 71.844 -5.720 103.834 +RHM N12 N12 N NH1 -1 73.623 -8.562 106.572 +RHM C2 C2 C CH3 0 70.576 -5.463 101.797 +RHM C11 C11 C CH3 0 75.627 -8.733 107.929 +RHM C10 C10 C CH1 0 75.091 -8.501 106.526 +RHM C3 C3 C CH1 0 71.832 -6.057 102.401 +RHM C9 C9 C CH2 0 75.549 -7.161 105.960 +RHM C4 C4 C CH2 0 71.993 -7.575 102.199 +RHM N5 N5 N N31 0 72.975 -8.193 103.122 +RHM C6 C6 C CH2 0 74.407 -8.294 102.782 +RHM C7 C7 C CH2 0 75.230 -7.181 103.380 +RHM N13 N13 N NSP -1 72.486 -5.810 106.691 +RHM C16 C16 C CR16 0 68.392 -8.372 107.092 +RHM C17 C17 C CR16 0 67.199 -8.630 107.688 +RHM C19 C19 C CR16 0 67.534 -6.806 109.217 +RHM C20 C20 C CR66 0 68.785 -6.493 108.636 +RHM C24 C24 C CR6 0 71.276 -6.001 107.355 +RHM C25 C25 C CR6 0 70.468 -7.035 106.922 +RHM C27 C27 C CR16 0 70.130 -3.521 110.564 +RHM C18 C18 C CR16 0 66.764 -7.844 108.758 +RHM C28 C28 C CR16 0 71.348 -3.303 109.915 +RHM C26 C26 C CR16 0 69.302 -4.538 110.165 +RHM C21 C21 C CR66 0 69.220 -7.305 107.541 +RHM C23 C23 C CR66 0 70.889 -5.166 108.436 +RHM C29 C29 C CR16 0 71.722 -4.101 108.880 +RHM C22 C22 C CR66 0 69.639 -5.398 109.094 +RHM N8 N8 N N -1 74.788 -6.782 104.742 +RHM N14 N14 N NSP -1 70.916 -7.805 105.854 +RHM HN1 HN1 H H 0 72.288 -4.976 103.964 +RHM H12 H12 H H 0 73.350 -9.370 106.369 +RHM H21 H21 H H 0 70.557 -5.641 100.841 +RHM H22 H22 H H 0 70.568 -4.503 101.946 +RHM H23 H23 H H 0 69.794 -5.861 102.215 +RHM H111 H111 H H 0 76.599 -8.720 107.916 +RHM H112 H112 H H 0 75.322 -9.598 108.251 +RHM H113 H113 H H 0 75.301 -8.037 108.525 +RHM H10 H10 H H 0 75.413 -9.230 105.940 +RHM H3 H3 H H 0 72.615 -5.613 101.989 +RHM H91 H91 H H 0 76.507 -7.206 105.752 +RHM H92 H92 H H 0 75.420 -6.457 106.632 +RHM H41 H41 H H 0 72.267 -7.737 101.268 +RHM H42 H42 H H 0 71.119 -8.006 102.333 +RHM HN5 HN5 H H 0 72.671 -9.055 103.306 +RHM H61 H61 H H 0 74.518 -8.285 101.806 +RHM H62 H62 H H 0 74.751 -9.153 103.109 +RHM H71 H71 H H 0 75.174 -6.404 102.789 +RHM H72 H72 H H 0 76.167 -7.466 103.409 +RHM H16 H16 H H 0 68.671 -8.912 106.373 +RHM H17 H17 H H 0 66.662 -9.342 107.378 +RHM H19 H19 H H 0 67.210 -6.298 109.940 +RHM H27 H27 H H 0 69.875 -2.964 111.283 +RHM H18 H18 H H 0 65.933 -8.027 109.167 +RHM H28 H28 H H 0 71.912 -2.601 110.196 +RHM H26 H26 H H 0 68.488 -4.656 110.625 +RHM H29 H29 H H 0 72.546 -3.940 108.453 loop_ _chem_comp_tree.comp_id @@ -82,139 +83,200 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -RHM C11 n/a C10 START -RHM H111 C11 . . -RHM H112 C11 . . -RHM H113 C11 . . -RHM C10 C11 C9 . -RHM H10 C10 . . -RHM C9 C10 N8 . -RHM H91 C9 . . -RHM H92 C9 . . -RHM N8 C9 RH . -RHM C7 N8 C6 . -RHM H71 C7 . . -RHM H72 C7 . . -RHM C6 C7 N5 . -RHM H61 C6 . . -RHM H62 C6 . . -RHM N5 C6 C4 . -RHM HN5 N5 . . -RHM C4 N5 C3 . -RHM H41 C4 . . -RHM H42 C4 . . -RHM C3 C4 C2 . -RHM H3 C3 . . -RHM C2 C3 H21 . -RHM H23 C2 . . -RHM H22 C2 . . -RHM H21 C2 . . -RHM RH N8 N14 . -RHM N1 RH HN1 . -RHM HN1 N1 . . -RHM N12 RH H12 . -RHM H12 N12 . . -RHM N14 RH C25 . -RHM C25 N14 C24 . -RHM C21 C25 C16 . -RHM C16 C21 H16 . -RHM H16 C16 . . -RHM C24 C25 C23 . -RHM N13 C24 . . -RHM C23 C24 C22 . -RHM C29 C23 C28 . -RHM H29 C29 . . -RHM C28 C29 H28 . -RHM H28 C28 . . -RHM C22 C23 C20 . -RHM C26 C22 C27 . -RHM H26 C26 . . -RHM C27 C26 H27 . -RHM H27 C27 . . -RHM C20 C22 C19 . -RHM C19 C20 C18 . -RHM H19 C19 . . -RHM C18 C19 C17 . -RHM H18 C18 . . -RHM C17 C18 H17 . -RHM H17 C17 . END -RHM N1 C3 . ADD -RHM N12 C10 . ADD -RHM N13 RH . ADD -RHM C16 C17 . ADD -RHM C20 C21 . ADD -RHM C27 C28 . ADD +RHM C11 n/a C10 START +RHM H111 C11 . . +RHM H112 C11 . . +RHM H113 C11 . . +RHM C10 C11 C9 . +RHM H10 C10 . . +RHM C9 C10 N8 . +RHM H91 C9 . . +RHM H92 C9 . . +RHM N8 C9 RH . +RHM C7 N8 C6 . +RHM H71 C7 . . +RHM H72 C7 . . +RHM C6 C7 N5 . +RHM H61 C6 . . +RHM H62 C6 . . +RHM N5 C6 C4 . +RHM HN5 N5 . . +RHM C4 N5 C3 . +RHM H41 C4 . . +RHM H42 C4 . . +RHM C3 C4 C2 . +RHM H3 C3 . . +RHM C2 C3 H21 . +RHM H23 C2 . . +RHM H22 C2 . . +RHM H21 C2 . . +RHM RH N8 N14 . +RHM N1 RH HN1 . +RHM HN1 N1 . . +RHM N12 RH H12 . +RHM H12 N12 . . +RHM N14 RH C25 . +RHM C25 N14 C24 . +RHM C21 C25 C16 . +RHM C16 C21 H16 . +RHM H16 C16 . . +RHM C24 C25 C23 . +RHM N13 C24 . . +RHM C23 C24 C22 . +RHM C29 C23 C28 . +RHM H29 C29 . . +RHM C28 C29 H28 . +RHM H28 C28 . . +RHM C22 C23 C20 . +RHM C26 C22 C27 . +RHM H26 C26 . . +RHM C27 C26 H27 . +RHM H27 C27 . . +RHM C20 C22 C19 . +RHM C19 C20 C18 . +RHM H19 C19 . . +RHM C18 C19 C17 . +RHM H18 C18 . . +RHM C17 C18 H17 . +RHM H17 C17 . END +RHM N1 C3 . ADD +RHM N12 C10 . ADD +RHM N13 RH . ADD +RHM C16 C17 . ADD +RHM C20 C21 . ADD +RHM C27 C28 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RHM N1 N(CCCH)(H) +RHM N12 N(CCCH)(H) +RHM C2 C(CCHN)(H)3 +RHM C11 C(CCHN)(H)3 +RHM C10 C(CHHN)(CH3)(NH)(H) +RHM C3 C(CHHN)(CH3)(NH)(H) +RHM C9 C(CCHN)(NC)(H)2 +RHM C4 C(CCHN)(NCH)(H)2 +RHM N5 N(CCHH)2(H) +RHM C6 C(CHHN)(NCH)(H)2 +RHM C7 C(CHHN)(NC)(H)2 +RHM N13 N(C[6a]C[6a,6a]C[6a]) +RHM C16 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<1>,3|C<3>} +RHM C17 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RHM C19 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +RHM C20 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){1|N<1>,3|H<1>,4|C<3>} +RHM C24 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]N)(N){1|H<1>,4|C<3>} +RHM C25 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]N)(N){1|H<1>,4|C<3>} +RHM C27 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RHM C18 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RHM C28 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RHM C26 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +RHM C21 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|N<1>,2|H<1>,3|C<3>} +RHM C23 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|N<1>,2|H<1>,3|C<3>} +RHM C29 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<1>,3|C<3>} +RHM C22 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){1|N<1>,3|H<1>,4|C<3>} +RHM N8 N(CCHH)2 +RHM N14 N(C[6a]C[6a,6a]C[6a]) +RHM HN1 H(NC) +RHM H12 H(NC) +RHM H21 H(CCHH) +RHM H22 H(CCHH) +RHM H23 H(CCHH) +RHM H111 H(CCHH) +RHM H112 H(CCHH) +RHM H113 H(CCHH) +RHM H10 H(CCCN) +RHM H3 H(CCCN) +RHM H91 H(CCHN) +RHM H92 H(CCHN) +RHM H41 H(CCHN) +RHM H42 H(CCHN) +RHM HN5 H(NCC) +RHM H61 H(CCHN) +RHM H62 H(CCHN) +RHM H71 H(CCHN) +RHM H72 H(CCHN) +RHM H16 H(C[6a]C[6a,6a]C[6a]) +RHM H17 H(C[6a]C[6a]2) +RHM H19 H(C[6a]C[6a,6a]C[6a]) +RHM H27 H(C[6a]C[6a]2) +RHM H18 H(C[6a]C[6a]2) +RHM H28 H(C[6a]C[6a]2) +RHM H26 H(C[6a]C[6a,6a]C[6a]) +RHM H29 H(C[6a]C[6a,6a]C[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RHM N1 C3 single 1.450 0.020 1.450 0.020 -RHM N1 RH single 1.894 0.020 1.894 0.020 -RHM HN1 N1 single 1.036 0.016 0.914 0.007 -RHM N12 C10 single 1.450 0.020 1.450 0.020 -RHM N12 RH single 1.907 0.020 1.907 0.020 -RHM H12 N12 single 1.036 0.016 0.914 0.007 -RHM C2 C3 single 1.524 0.020 1.524 0.020 -RHM H21 C2 single 1.089 0.010 0.989 0.005 -RHM H22 C2 single 1.089 0.010 0.989 0.005 -RHM H23 C2 single 1.089 0.010 0.989 0.005 -RHM C10 C11 single 1.524 0.020 1.524 0.020 -RHM H111 C11 single 1.089 0.010 0.989 0.005 -RHM H112 C11 single 1.089 0.010 0.989 0.005 -RHM H113 C11 single 1.089 0.010 0.989 0.005 -RHM C9 C10 single 1.524 0.020 1.524 0.020 -RHM H10 C10 single 1.089 0.010 0.989 0.005 -RHM C3 C4 single 1.524 0.020 1.524 0.020 -RHM H3 C3 single 1.089 0.010 0.989 0.005 -RHM N8 C9 single 1.469 0.020 1.469 0.020 -RHM H91 C9 single 1.089 0.010 0.989 0.005 -RHM H92 C9 single 1.089 0.010 0.989 0.005 -RHM C4 N5 single 1.450 0.020 1.450 0.020 -RHM H41 C4 single 1.089 0.010 0.989 0.005 -RHM H42 C4 single 1.089 0.010 0.989 0.005 -RHM N5 C6 single 1.450 0.020 1.450 0.020 -RHM HN5 N5 single 1.036 0.016 0.914 0.007 -RHM C6 C7 single 1.524 0.020 1.524 0.020 -RHM H61 C6 single 1.089 0.010 0.989 0.005 -RHM H62 C6 single 1.089 0.010 0.989 0.005 -RHM C7 N8 single 1.469 0.020 1.469 0.020 -RHM H71 C7 single 1.089 0.010 0.989 0.005 -RHM H72 C7 single 1.089 0.010 0.989 0.005 -RHM N13 RH single 1.897 0.020 1.897 0.020 -RHM N13 C24 double 1.355 0.020 1.355 0.020 -RHM RH N8 single 1.909 0.020 1.909 0.020 -RHM N14 RH single 1.897 0.020 1.897 0.020 -RHM C16 C17 double 1.390 0.020 1.390 0.020 -RHM C16 C21 single 1.390 0.020 1.390 0.020 -RHM H16 C16 single 1.082 0.013 0.975 0.010 -RHM C17 C18 single 1.390 0.020 1.390 0.020 -RHM H17 C17 single 1.082 0.013 0.975 0.010 -RHM C19 C20 single 1.390 0.020 1.390 0.020 -RHM C18 C19 double 1.390 0.020 1.390 0.020 -RHM H19 C19 single 1.082 0.013 0.975 0.010 -RHM C20 C21 double 1.490 0.020 1.490 0.020 -RHM C20 C22 single 1.490 0.020 1.490 0.020 -RHM C24 C25 single 1.487 0.020 1.487 0.020 -RHM C23 C24 single 1.490 0.020 1.490 0.020 -RHM C21 C25 single 1.490 0.020 1.490 0.020 -RHM C25 N14 double 1.355 0.020 1.355 0.020 -RHM C27 C28 single 1.390 0.020 1.390 0.020 -RHM C27 C26 double 1.390 0.020 1.390 0.020 -RHM H27 C27 single 1.082 0.013 0.975 0.010 -RHM H18 C18 single 1.082 0.013 0.975 0.010 -RHM C28 C29 double 1.390 0.020 1.390 0.020 -RHM H28 C28 single 1.082 0.013 0.975 0.010 -RHM C26 C22 single 1.390 0.020 1.390 0.020 -RHM H26 C26 single 1.082 0.013 0.975 0.010 -RHM C29 C23 single 1.390 0.020 1.390 0.020 -RHM C22 C23 double 1.490 0.020 1.490 0.020 -RHM H29 C29 single 1.082 0.013 0.975 0.010 +RHM N1 RH SINGLE n 2.1 0.1 2.1 0.1 +RHM N12 RH SINGLE n 2.1 0.1 2.1 0.1 +RHM N13 RH SINGLE n 2.1 0.1 2.1 0.1 +RHM RH N8 SINGLE n 2.1 0.1 2.1 0.1 +RHM RH N14 SINGLE n 2.1 0.1 2.1 0.1 +RHM N1 C3 SINGLE n 1.466 0.0198 1.466 0.0198 +RHM N12 C10 SINGLE n 1.466 0.0198 1.466 0.0198 +RHM C2 C3 SINGLE n 1.505 0.0200 1.505 0.0200 +RHM C11 C10 SINGLE n 1.505 0.0200 1.505 0.0200 +RHM C10 C9 SINGLE n 1.516 0.0119 1.516 0.0119 +RHM C3 C4 SINGLE n 1.520 0.0200 1.520 0.0200 +RHM C9 N8 SINGLE n 1.468 0.0200 1.468 0.0200 +RHM C4 N5 SINGLE n 1.465 0.0171 1.465 0.0171 +RHM N5 C6 SINGLE n 1.463 0.0145 1.463 0.0145 +RHM C6 C7 SINGLE n 1.499 0.0180 1.499 0.0180 +RHM C7 N8 SINGLE n 1.464 0.0200 1.464 0.0200 +RHM N13 C24 DOUBLE n 1.388 0.0200 1.388 0.0200 +RHM C16 C17 DOUBLE y 1.362 0.0128 1.362 0.0128 +RHM C16 C21 SINGLE y 1.421 0.0103 1.421 0.0103 +RHM C17 C18 SINGLE y 1.402 0.0144 1.402 0.0144 +RHM C19 C20 SINGLE y 1.409 0.0100 1.409 0.0100 +RHM C19 C18 DOUBLE y 1.371 0.0100 1.371 0.0100 +RHM C20 C21 DOUBLE y 1.428 0.0113 1.428 0.0113 +RHM C20 C22 SINGLE y 1.455 0.0100 1.455 0.0100 +RHM C24 C25 SINGLE y 1.380 0.0149 1.380 0.0149 +RHM C24 C23 SINGLE y 1.415 0.0134 1.415 0.0134 +RHM C25 C21 SINGLE y 1.415 0.0134 1.415 0.0134 +RHM C25 N14 DOUBLE n 1.388 0.0200 1.388 0.0200 +RHM C27 C28 DOUBLE y 1.402 0.0144 1.402 0.0144 +RHM C27 C26 SINGLE y 1.371 0.0100 1.371 0.0100 +RHM C28 C29 SINGLE y 1.362 0.0128 1.362 0.0128 +RHM C26 C22 DOUBLE y 1.409 0.0100 1.409 0.0100 +RHM C23 C29 DOUBLE y 1.421 0.0103 1.421 0.0103 +RHM C23 C22 SINGLE y 1.428 0.0113 1.428 0.0113 +RHM N1 HN1 SINGLE n 1.013 0.0120 0.876 0.0200 +RHM N12 H12 SINGLE n 1.013 0.0120 0.876 0.0200 +RHM C2 H21 SINGLE n 1.092 0.0100 0.972 0.0148 +RHM C2 H22 SINGLE n 1.092 0.0100 0.972 0.0148 +RHM C2 H23 SINGLE n 1.092 0.0100 0.972 0.0148 +RHM C11 H111 SINGLE n 1.092 0.0100 0.972 0.0148 +RHM C11 H112 SINGLE n 1.092 0.0100 0.972 0.0148 +RHM C11 H113 SINGLE n 1.092 0.0100 0.972 0.0148 +RHM C10 H10 SINGLE n 1.092 0.0100 0.990 0.0151 +RHM C3 H3 SINGLE n 1.092 0.0100 0.990 0.0151 +RHM C9 H91 SINGLE n 1.092 0.0100 0.980 0.0171 +RHM C9 H92 SINGLE n 1.092 0.0100 0.980 0.0171 +RHM C4 H41 SINGLE n 1.092 0.0100 0.983 0.0100 +RHM C4 H42 SINGLE n 1.092 0.0100 0.983 0.0100 +RHM N5 HN5 SINGLE n 1.018 0.0520 0.927 0.0200 +RHM C6 H61 SINGLE n 1.092 0.0100 0.981 0.0146 +RHM C6 H62 SINGLE n 1.092 0.0100 0.981 0.0146 +RHM C7 H71 SINGLE n 1.092 0.0100 0.978 0.0136 +RHM C7 H72 SINGLE n 1.092 0.0100 0.978 0.0136 +RHM C16 H16 SINGLE n 1.085 0.0150 0.943 0.0187 +RHM C17 H17 SINGLE n 1.085 0.0150 0.944 0.0200 +RHM C19 H19 SINGLE n 1.085 0.0150 0.947 0.0200 +RHM C27 H27 SINGLE n 1.085 0.0150 0.944 0.0200 +RHM C18 H18 SINGLE n 1.085 0.0150 0.944 0.0200 +RHM C28 H28 SINGLE n 1.085 0.0150 0.944 0.0200 +RHM C26 H26 SINGLE n 1.085 0.0150 0.947 0.0200 +RHM C29 H29 SINGLE n 1.085 0.0150 0.943 0.0187 loop_ _chem_comp_angle.comp_id @@ -223,120 +285,120 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RHM H111 C11 H112 109.470 3.000 -RHM H111 C11 H113 109.470 3.000 -RHM H112 C11 H113 109.470 3.000 -RHM H111 C11 C10 109.470 3.000 -RHM H112 C11 C10 109.470 3.000 -RHM H113 C11 C10 109.470 3.000 -RHM C11 C10 H10 108.340 3.000 -RHM C11 C10 C9 111.000 3.000 -RHM C11 C10 N12 110.000 3.000 -RHM H10 C10 C9 108.340 3.000 -RHM H10 C10 N12 108.550 3.000 -RHM C9 C10 N12 110.000 3.000 -RHM C10 C9 H91 109.470 3.000 -RHM C10 C9 H92 109.470 3.000 -RHM C10 C9 N8 109.500 3.000 -RHM H91 C9 H92 107.900 3.000 -RHM H91 C9 N8 109.470 3.000 -RHM H92 C9 N8 109.470 3.000 -RHM C9 N8 C7 109.470 3.000 -RHM C9 N8 RH 109.500 3.000 -RHM C7 N8 RH 109.500 3.000 -RHM N8 C7 H71 109.470 3.000 -RHM N8 C7 H72 109.470 3.000 -RHM N8 C7 C6 109.470 3.000 -RHM H71 C7 H72 107.900 3.000 -RHM H71 C7 C6 109.470 3.000 -RHM H72 C7 C6 109.470 3.000 -RHM C7 C6 H61 109.470 3.000 -RHM C7 C6 H62 109.470 3.000 -RHM C7 C6 N5 112.000 3.000 -RHM H61 C6 H62 107.900 3.000 -RHM H61 C6 N5 109.470 3.000 -RHM H62 C6 N5 109.470 3.000 -RHM C6 N5 HN5 118.500 3.000 -RHM C6 N5 C4 120.000 3.000 -RHM HN5 N5 C4 118.500 3.000 -RHM N5 C4 H41 109.470 3.000 -RHM N5 C4 H42 109.470 3.000 -RHM N5 C4 C3 110.000 3.000 -RHM H41 C4 H42 107.900 3.000 -RHM H41 C4 C3 109.470 3.000 -RHM H42 C4 C3 109.470 3.000 -RHM C4 C3 H3 108.340 3.000 -RHM C4 C3 C2 111.000 3.000 -RHM C4 C3 N1 110.000 3.000 -RHM H3 C3 C2 108.340 3.000 -RHM H3 C3 N1 108.550 3.000 -RHM C2 C3 N1 110.000 3.000 -RHM C3 C2 H23 109.470 3.000 -RHM C3 C2 H22 109.470 3.000 -RHM C3 C2 H21 109.470 3.000 -RHM H23 C2 H22 109.470 3.000 -RHM H23 C2 H21 109.470 3.000 -RHM H22 C2 H21 109.470 3.000 -RHM N8 RH N1 90.000 3.000 -RHM N8 RH N12 90.000 3.000 -RHM N8 RH N14 90.000 3.000 -RHM N8 RH N13 180.000 3.000 -RHM N1 RH N12 180.000 3.000 -RHM N1 RH N14 90.000 3.000 -RHM N12 RH N14 90.000 3.000 -RHM N1 RH N13 90.000 3.000 -RHM N12 RH N13 90.000 3.000 -RHM N14 RH N13 90.000 3.000 -RHM RH N1 HN1 120.000 3.000 -RHM RH N1 C3 120.000 3.000 -RHM HN1 N1 C3 118.500 3.000 -RHM RH N12 H12 120.000 3.000 -RHM RH N12 C10 120.000 3.000 -RHM H12 N12 C10 118.500 3.000 -RHM RH N14 C25 120.000 3.000 -RHM N14 C25 C21 120.000 3.000 -RHM N14 C25 C24 120.000 3.000 -RHM C21 C25 C24 120.000 3.000 -RHM C25 C21 C16 120.000 3.000 -RHM C25 C21 C20 120.000 3.000 -RHM C16 C21 C20 120.000 3.000 -RHM C21 C16 H16 120.000 3.000 -RHM C21 C16 C17 120.000 3.000 -RHM H16 C16 C17 120.000 3.000 -RHM C25 C24 N13 120.000 3.000 -RHM C25 C24 C23 120.000 3.000 -RHM N13 C24 C23 120.000 3.000 -RHM C24 N13 RH 120.000 3.000 -RHM C24 C23 C29 120.000 3.000 -RHM C24 C23 C22 120.000 3.000 -RHM C29 C23 C22 120.000 3.000 -RHM C23 C29 H29 120.000 3.000 -RHM C23 C29 C28 120.000 3.000 -RHM H29 C29 C28 120.000 3.000 -RHM C29 C28 H28 120.000 3.000 -RHM C29 C28 C27 120.000 3.000 -RHM H28 C28 C27 120.000 3.000 -RHM C23 C22 C26 120.000 3.000 -RHM C23 C22 C20 120.000 3.000 -RHM C26 C22 C20 120.000 3.000 -RHM C22 C26 H26 120.000 3.000 -RHM C22 C26 C27 120.000 3.000 -RHM H26 C26 C27 120.000 3.000 -RHM C26 C27 H27 120.000 3.000 -RHM C26 C27 C28 120.000 3.000 -RHM H27 C27 C28 120.000 3.000 -RHM C22 C20 C19 120.000 3.000 -RHM C22 C20 C21 120.000 3.000 -RHM C19 C20 C21 120.000 3.000 -RHM C20 C19 H19 120.000 3.000 -RHM C20 C19 C18 120.000 3.000 -RHM H19 C19 C18 120.000 3.000 -RHM C19 C18 H18 120.000 3.000 -RHM C19 C18 C17 120.000 3.000 -RHM H18 C18 C17 120.000 3.000 -RHM C18 C17 H17 120.000 3.000 -RHM C18 C17 C16 120.000 3.000 -RHM H17 C17 C16 120.000 3.000 +RHM RH N1 C3 109.47 5.0 +RHM RH N1 HN1 109.47 5.0 +RHM RH N12 C10 109.47 5.0 +RHM RH N12 H12 109.47 5.0 +RHM RH N13 C24 120.00 5.0 +RHM RH N8 C9 109.47 5.0 +RHM RH N8 C7 109.47 5.0 +RHM RH N14 C25 120.00 5.0 +RHM C3 N1 HN1 110.352 3.00 +RHM C10 N12 H12 110.352 3.00 +RHM C3 C2 H21 109.493 1.50 +RHM C3 C2 H22 109.493 1.50 +RHM C3 C2 H23 109.493 1.50 +RHM H21 C2 H22 109.365 1.60 +RHM H21 C2 H23 109.365 1.60 +RHM H22 C2 H23 109.365 1.60 +RHM C10 C11 H111 109.493 1.50 +RHM C10 C11 H112 109.493 1.50 +RHM C10 C11 H113 109.493 1.50 +RHM H111 C11 H112 109.365 1.60 +RHM H111 C11 H113 109.365 1.60 +RHM H112 C11 H113 109.365 1.60 +RHM N12 C10 C11 109.146 3.00 +RHM N12 C10 C9 109.146 3.00 +RHM N12 C10 H10 109.172 2.99 +RHM C11 C10 C9 110.283 1.50 +RHM C11 C10 H10 108.872 1.50 +RHM C9 C10 H10 109.507 1.50 +RHM N1 C3 C2 109.146 3.00 +RHM N1 C3 C4 109.146 3.00 +RHM N1 C3 H3 109.172 2.99 +RHM C2 C3 C4 112.715 3.00 +RHM C2 C3 H3 108.872 1.50 +RHM C4 C3 H3 108.475 1.82 +RHM C10 C9 N8 109.146 3.00 +RHM C10 C9 H91 109.322 1.50 +RHM C10 C9 H92 109.322 1.50 +RHM N8 C9 H91 109.084 2.05 +RHM N8 C9 H92 109.084 2.05 +RHM H91 C9 H92 107.938 1.50 +RHM C3 C4 N5 111.200 2.35 +RHM C3 C4 H41 108.530 1.50 +RHM C3 C4 H42 108.530 1.50 +RHM N5 C4 H41 109.328 1.50 +RHM N5 C4 H42 109.328 1.50 +RHM H41 C4 H42 108.018 1.50 +RHM C4 N5 C6 113.655 3.00 +RHM C4 N5 HN5 108.653 3.00 +RHM C6 N5 HN5 108.825 3.00 +RHM N5 C6 C7 111.052 2.68 +RHM N5 C6 H61 109.389 1.62 +RHM N5 C6 H62 109.389 1.62 +RHM C7 C6 H61 109.298 1.50 +RHM C7 C6 H62 109.298 1.50 +RHM H61 C6 H62 107.969 1.50 +RHM C6 C7 N8 111.545 3.00 +RHM C6 C7 H71 109.673 2.37 +RHM C6 C7 H72 109.673 2.37 +RHM N8 C7 H71 109.354 1.50 +RHM N8 C7 H72 109.354 1.50 +RHM H71 C7 H72 108.181 1.50 +RHM C17 C16 C21 120.927 1.50 +RHM C17 C16 H16 119.551 1.50 +RHM C21 C16 H16 119.522 1.50 +RHM C16 C17 C18 120.289 1.50 +RHM C16 C17 H17 119.871 1.50 +RHM C18 C17 H17 119.840 1.50 +RHM C20 C19 C18 121.309 1.50 +RHM C20 C19 H19 119.370 1.50 +RHM C18 C19 H19 119.321 1.50 +RHM C19 C20 C21 117.951 1.50 +RHM C19 C20 C22 121.684 1.50 +RHM C21 C20 C22 120.365 1.50 +RHM N13 C24 C25 119.705 1.83 +RHM N13 C24 C23 119.978 2.81 +RHM C25 C24 C23 120.317 1.50 +RHM C24 C25 C21 120.317 1.50 +RHM C24 C25 N14 119.705 1.83 +RHM C21 C25 N14 119.978 2.81 +RHM C28 C27 C26 120.267 1.50 +RHM C28 C27 H27 119.883 1.50 +RHM C26 C27 H27 119.850 1.50 +RHM C17 C18 C19 120.267 1.50 +RHM C17 C18 H18 119.883 1.50 +RHM C19 C18 H18 119.850 1.50 +RHM C27 C28 C29 120.289 1.50 +RHM C27 C28 H28 119.840 1.50 +RHM C29 C28 H28 119.871 1.50 +RHM C27 C26 C22 121.309 1.50 +RHM C27 C26 H26 119.321 1.50 +RHM C22 C26 H26 119.370 1.50 +RHM C16 C21 C20 119.257 1.50 +RHM C16 C21 C25 121.425 3.00 +RHM C20 C21 C25 119.318 1.50 +RHM C24 C23 C29 121.425 3.00 +RHM C24 C23 C22 119.318 1.50 +RHM C29 C23 C22 119.257 1.50 +RHM C28 C29 C23 120.927 1.50 +RHM C28 C29 H29 119.551 1.50 +RHM C23 C29 H29 119.522 1.50 +RHM C20 C22 C26 121.684 1.50 +RHM C20 C22 C23 120.365 1.50 +RHM C26 C22 C23 117.951 1.50 +RHM C9 N8 C7 114.632 3.00 +RHM N1 RH N12 180.0 5.0 +RHM N1 RH N13 90.0 5.0 +RHM N1 RH N8 90.0 5.0 +RHM N1 RH N14 90.0 5.0 +RHM N12 RH N13 90.0 5.0 +RHM N12 RH N8 90.0 5.0 +RHM N12 RH N14 90.0 5.0 +RHM N13 RH N8 90.0 5.0 +RHM N13 RH N14 90.0 5.0 +RHM N8 RH N14 180.0 5.0 loop_ _chem_comp_tor.comp_id @@ -348,40 +410,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RHM var_1 H113 C11 C10 C9 -61.438 20.000 3 -RHM var_2 C11 C10 C9 N8 -120.000 20.000 3 -RHM var_3 C10 C9 N8 RH -30.000 20.000 1 -RHM var_4 C9 N8 C7 C6 -137.221 20.000 1 -RHM var_5 N8 C7 C6 N5 -59.315 20.000 3 -RHM var_6 C7 C6 N5 C4 61.472 20.000 3 -RHM var_7 C6 N5 C4 C3 -139.613 20.000 3 -RHM var_8 N5 C4 C3 C2 -56.368 20.000 3 -RHM var_9 C4 C3 C2 H21 57.069 20.000 3 -RHM var_10 C9 N8 RH N12 0.000 20.000 1 -RHM var_11 HN1 N1 RH N8 0.000 20.000 1 -RHM var_12 RH N1 C3 C4 59.340 20.000 3 -RHM var_13 C10 N12 RH N8 0.000 20.000 1 -RHM var_14 RH N12 C10 C11 150.000 20.000 3 -RHM var_15 C25 N14 RH N13 0.000 20.000 1 -RHM var_16 RH N14 C25 C24 0.000 20.000 1 -RHM CONST_1 N14 C25 C21 C16 0.000 0.000 0 -RHM CONST_2 C25 C21 C16 C17 180.000 0.000 0 -RHM CONST_3 C21 C16 C17 C18 0.000 0.000 0 -RHM CONST_4 N14 C25 C24 C23 180.000 0.000 0 -RHM var_17 C25 C24 N13 RH 0.000 20.000 1 -RHM var_18 C24 N13 RH N14 0.000 20.000 1 -RHM CONST_5 C25 C24 C23 C22 0.000 0.000 0 -RHM CONST_6 C24 C23 C29 C28 180.000 0.000 0 -RHM CONST_7 C23 C29 C28 C27 0.000 0.000 0 -RHM CONST_8 C24 C23 C22 C20 0.000 0.000 0 -RHM CONST_9 C23 C22 C26 C27 0.000 0.000 0 -RHM CONST_10 C22 C26 C27 C28 0.000 0.000 0 -RHM CONST_11 C26 C27 C28 C29 0.000 0.000 0 -RHM CONST_12 C23 C22 C20 C19 180.000 0.000 0 -RHM CONST_13 C22 C20 C21 C25 0.000 0.000 0 -RHM CONST_14 C22 C20 C19 C18 180.000 0.000 0 -RHM CONST_15 C20 C19 C18 C17 0.000 0.000 0 -RHM CONST_16 C19 C18 C17 C16 0.000 0.000 0 +RHM sp2_sp3_1 HN1 N1 C3 C2 0.000 20.0 6 +RHM sp2_sp3_2 C9 N8 C7 C6 120.000 20.0 6 +RHM const_0 C21 C16 C17 C18 0.000 0.0 1 +RHM const_1 C17 C16 C21 C20 0.000 0.0 1 +RHM const_2 C16 C17 C18 C19 0.000 0.0 1 +RHM const_3 C18 C19 C20 C21 0.000 0.0 1 +RHM const_4 C17 C18 C19 C20 0.000 0.0 1 +RHM const_5 C19 C20 C21 C16 0.000 0.0 1 +RHM const_6 C19 C20 C22 C26 0.000 0.0 1 +RHM const_7 N13 C24 C25 N14 0.000 0.0 1 +RHM const_8 C29 C23 C24 N13 0.000 0.0 1 +RHM const_9 C16 C21 C25 N14 0.000 0.0 1 +RHM const_10 C26 C27 C28 C29 0.000 0.0 1 +RHM const_11 C22 C26 C27 C28 0.000 0.0 1 +RHM sp2_sp3_3 H12 N12 C10 C11 0.000 20.0 6 +RHM const_12 C27 C28 C29 C23 0.000 0.0 1 +RHM const_13 C20 C22 C26 C27 180.000 0.0 1 +RHM const_14 C24 C23 C29 C28 180.000 0.0 1 +RHM const_15 C20 C22 C23 C24 0.000 0.0 1 +RHM sp3_sp3_1 H21 C2 C3 N1 180.000 10.0 3 +RHM sp3_sp3_2 N12 C10 C11 H111 180.000 10.0 3 +RHM sp3_sp3_3 N12 C10 C9 N8 180.000 10.0 3 +RHM sp3_sp3_4 N1 C3 C4 N5 180.000 10.0 3 +RHM sp2_sp3_4 C7 N8 C9 C10 120.000 20.0 6 +RHM sp3_sp3_5 C3 C4 N5 C6 -60.000 10.0 3 +RHM sp3_sp3_6 C7 C6 N5 C4 180.000 10.0 3 +RHM sp3_sp3_7 N5 C6 C7 N8 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -391,60 +446,89 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -RHM chir_01 C10 N12 C11 C9 positiv . . . . . -RHM chir_02 C3 N1 C2 C4 positiv . . . . . -RHM chir_03 N8 C9 C7 RH negativ . . . . . -RHM chir_04 RH N8 N13 N12 cross4 N14 N1 . . . +RHM chir_1 C10 N12 C9 C11 negative +RHM chir_2 C3 N1 C4 C2 negative +RHM chir_3 N5 C4 C6 HN5 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RHM plan-1 N1 0.020 -RHM plan-1 C3 0.020 -RHM plan-1 RH 0.020 -RHM plan-1 HN1 0.020 -RHM plan-2 N12 0.020 -RHM plan-2 C10 0.020 -RHM plan-2 RH 0.020 -RHM plan-2 H12 0.020 -RHM plan-3 N5 0.020 -RHM plan-3 C4 0.020 -RHM plan-3 C6 0.020 -RHM plan-3 HN5 0.020 -RHM plan-4 N13 0.020 -RHM plan-4 RH 0.020 -RHM plan-4 C24 0.020 -RHM plan-5 C16 0.020 -RHM plan-5 C17 0.020 -RHM plan-5 C21 0.020 -RHM plan-5 H16 0.020 -RHM plan-5 C19 0.020 -RHM plan-5 C18 0.020 -RHM plan-5 H17 0.020 -RHM plan-5 C20 0.020 -RHM plan-5 H19 0.020 -RHM plan-5 C22 0.020 -RHM plan-5 C24 0.020 -RHM plan-5 C25 0.020 -RHM plan-5 N13 0.020 -RHM plan-5 C23 0.020 -RHM plan-5 N14 0.020 -RHM plan-5 C27 0.020 -RHM plan-5 C28 0.020 -RHM plan-5 C26 0.020 -RHM plan-5 H27 0.020 -RHM plan-5 C29 0.020 -RHM plan-5 H18 0.020 -RHM plan-5 H28 0.020 -RHM plan-5 H26 0.020 -RHM plan-5 H29 0.020 -RHM plan-6 N14 0.020 -RHM plan-6 RH 0.020 -RHM plan-6 C25 0.020 +RHM plan-4 RH 0.060 +RHM plan-4 N13 0.060 +RHM plan-4 C24 0.060 +RHM plan-5 RH 0.060 +RHM plan-5 N14 0.060 +RHM plan-5 C25 0.060 +RHM plan-1 C16 0.020 +RHM plan-1 C17 0.020 +RHM plan-1 C18 0.020 +RHM plan-1 C19 0.020 +RHM plan-1 C20 0.020 +RHM plan-1 C21 0.020 +RHM plan-1 C22 0.020 +RHM plan-1 C25 0.020 +RHM plan-1 H16 0.020 +RHM plan-1 H17 0.020 +RHM plan-1 H18 0.020 +RHM plan-1 H19 0.020 +RHM plan-2 C16 0.020 +RHM plan-2 C19 0.020 +RHM plan-2 C20 0.020 +RHM plan-2 C21 0.020 +RHM plan-2 C22 0.020 +RHM plan-2 C23 0.020 +RHM plan-2 C24 0.020 +RHM plan-2 C25 0.020 +RHM plan-2 C26 0.020 +RHM plan-2 C29 0.020 +RHM plan-2 N13 0.020 +RHM plan-2 N14 0.020 +RHM plan-3 C20 0.020 +RHM plan-3 C22 0.020 +RHM plan-3 C23 0.020 +RHM plan-3 C24 0.020 +RHM plan-3 C26 0.020 +RHM plan-3 C27 0.020 +RHM plan-3 C28 0.020 +RHM plan-3 C29 0.020 +RHM plan-3 H26 0.020 +RHM plan-3 H27 0.020 +RHM plan-3 H28 0.020 +RHM plan-3 H29 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RHM ring-1 C16 YES +RHM ring-1 C17 YES +RHM ring-1 C19 YES +RHM ring-1 C20 YES +RHM ring-1 C18 YES +RHM ring-1 C21 YES +RHM ring-2 C20 YES +RHM ring-2 C24 YES +RHM ring-2 C25 YES +RHM ring-2 C21 YES +RHM ring-2 C23 YES +RHM ring-2 C22 YES +RHM ring-3 C27 YES +RHM ring-3 C28 YES +RHM ring-3 C26 YES +RHM ring-3 C23 YES +RHM ring-3 C29 YES +RHM ring-3 C22 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RHM acedrg 311 'dictionary generator' +RHM 'acedrg_database' 12 'data source' +RHM rdkit 2019.09.1 'Chemoinformatics tool' +RHM servalcat 0.4.93 'optimization tool' +RHM metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RHX.cif b/r/RHX.cif index 63049012e..5a62404ce 100644 --- a/r/RHX.cif +++ b/r/RHX.cif @@ -7,66 +7,67 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RHX RHX '[2,6-BIS(4-PHENYL)-1,3-OXAZOLIN-2-YL' NON-POLYMER 48 29 . +RHX RHX "[2,6-BIS(4-PHENYL)-1,3-OXAZOLIN-2-YL]RHODIUM(III)" NON-POLYMER 47 28 . data_comp_RHX loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RHX H47 H H 0.000 -1.641 4.976 5.526 -RHX C47 C CR16 0.000 -1.879 6.030 5.452 -RHX C48 C CR16 0.000 -3.214 6.447 5.449 -RHX H48 H H 0.000 -4.008 5.713 5.512 -RHX C49 C CR16 0.000 -3.530 7.810 5.365 -RHX H49 H H 0.000 -4.565 8.129 5.368 -RHX C50 C CR16 0.000 -2.507 8.754 5.278 -RHX H50 H H 0.000 -2.744 9.809 5.218 -RHX C51 C CR16 0.000 -1.176 8.333 5.268 -RHX H51 H H 0.000 -0.386 9.069 5.188 -RHX C17 C CR6 0.000 -0.846 6.978 5.359 -RHX C9 C CH1 0.000 0.589 6.564 5.324 -RHX H9 H H 0.000 1.206 7.361 4.886 -RHX N1 N N 0.000 0.726 5.336 4.552 -RHX C7 C C 0.000 1.263 4.403 5.208 -RHX O1 O O2 0.000 1.503 4.779 6.580 -RHX C8 C CH2 0.000 1.145 6.156 6.715 -RHX H82 H H 0.000 2.011 6.775 6.958 -RHX H81 H H 0.000 0.372 6.299 7.473 -RHX C2 C CR6 0.000 1.548 3.166 4.418 -RHX RH1 RH RH 0.000 0.179 5.026 2.754 -RHX C1 C CR6 0.000 1.028 3.402 3.099 -RHX C6 C CR6 0.000 1.152 2.453 2.143 -RHX C5 C CR16 0.000 1.764 1.221 2.378 -RHX H5 H H 0.000 1.844 0.475 1.597 -RHX C4 C CR16 0.000 2.269 0.987 3.657 -RHX H4 H H 0.000 2.740 0.035 3.869 -RHX C3 C CR16 0.000 2.186 1.951 4.683 -RHX H3 H H 0.000 2.610 1.753 5.660 -RHX N2 N N 0.000 0.014 4.132 1.036 -RHX C11 C C 0.000 0.530 2.984 0.920 -RHX O2 O O2 0.000 0.476 2.415 -0.396 -RHX C12 C CH2 0.000 -0.359 3.287 -1.151 -RHX H122 H H 0.000 -1.313 2.811 -1.387 -RHX H121 H H 0.000 0.131 3.595 -2.077 -RHX C13 C CH1 0.000 -0.606 4.526 -0.259 -RHX H13 H H 0.000 -1.686 4.673 -0.122 -RHX C21 C CR6 0.000 -0.034 5.679 -1.018 -RHX C58 C CR16 0.000 1.262 5.646 -1.554 -RHX H58 H H 0.000 1.884 4.771 -1.412 -RHX C59 C CR16 0.000 1.751 6.744 -2.272 -RHX H59 H H 0.000 2.757 6.720 -2.672 -RHX C60 C CR16 0.000 0.947 7.874 -2.477 -RHX H60 H H 0.000 1.327 8.720 -3.036 -RHX C61 C CR16 0.000 -0.350 7.901 -1.954 -RHX H61 H H 0.000 -0.977 8.771 -2.104 -RHX C62 C CR16 0.000 -0.834 6.806 -1.240 -RHX H62 H H 0.000 -1.845 6.828 -0.851 +RHX RH1 RH1 RH RH 1.00 0.122 5.185 2.618 +RHX C13 C13 C CH1 0 -0.544 4.277 -0.701 +RHX C12 C12 C CH2 0 -0.152 2.929 -1.368 +RHX C11 C11 C CR5 0 0.481 2.978 0.755 +RHX C9 C9 C CH1 0 0.558 6.534 5.827 +RHX C1 C1 C CR6 -1 0.964 3.514 3.053 +RHX C2 C2 C CR6 0 1.416 3.362 4.326 +RHX C3 C3 C CR16 0 2.016 2.149 4.646 +RHX C8 C8 C CH2 0 1.199 5.799 7.035 +RHX C7 C7 C CR5 0 1.214 4.516 5.229 +RHX C4 C4 C CR16 0 2.123 1.167 3.670 +RHX C5 C5 C CR16 0 1.645 1.371 2.381 +RHX C6 C6 C CR6 0 1.046 2.585 2.063 +RHX O2 O2 O O 0 0.499 2.157 -0.324 +RHX C21 C21 C CR6 0 -0.010 5.522 -1.396 +RHX C62 C62 C CR16 0 -0.877 6.417 -2.008 +RHX C61 C61 C CR16 0 -0.395 7.557 -2.636 +RHX C60 C60 C CR16 0 0.953 7.819 -2.657 +RHX C59 C59 C CR16 0 1.827 6.947 -2.052 +RHX C58 C58 C CR16 0 1.351 5.807 -1.420 +RHX N2 N2 N NRD5 1 -0.032 4.124 0.678 +RHX N1 N1 N NRD5 1 0.660 5.534 4.741 +RHX O1 O1 O O 0 1.596 4.497 6.530 +RHX C17 C17 C CR6 0 -0.863 7.022 6.061 +RHX C51 C51 C CR16 0 -1.128 8.375 6.220 +RHX C50 C50 C CR16 0 -2.425 8.825 6.432 +RHX C49 C49 C CR16 0 -3.468 7.932 6.486 +RHX C48 C48 C CR16 0 -3.225 6.588 6.329 +RHX C47 C47 C CR16 0 -1.932 6.132 6.117 +RHX H13 H13 H H 0 -1.540 4.329 -0.669 +RHX H121 H121 H H 0 0.463 3.072 -2.126 +RHX H122 H122 H H 0 -0.952 2.456 -1.698 +RHX H9 H9 H H 0 1.133 7.317 5.596 +RHX H3 H3 H H 0 2.346 1.994 5.515 +RHX H81 H81 H H 0 0.552 5.699 7.773 +RHX H82 H82 H H 0 1.984 6.292 7.370 +RHX H4 H4 H H 0 2.532 0.340 3.887 +RHX H5 H5 H H 0 1.727 0.693 1.732 +RHX H62 H62 H H 0 -1.807 6.247 -2.000 +RHX H61 H61 H H 0 -0.998 8.154 -3.051 +RHX H60 H60 H H 0 1.278 8.595 -3.085 +RHX H59 H59 H H 0 2.754 7.125 -2.064 +RHX H58 H58 H H 0 1.959 5.212 -1.008 +RHX H51 H51 H H 0 -0.419 8.997 6.185 +RHX H50 H50 H H 0 -2.589 9.748 6.539 +RHX H49 H49 H H 0 -4.348 8.241 6.630 +RHX H48 H48 H H 0 -3.939 5.973 6.366 +RHX H47 H47 H H 0 -1.774 5.207 6.011 loop_ _chem_comp_tree.comp_id @@ -74,125 +75,178 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -RHX H47 n/a C47 START -RHX C47 H47 C17 . -RHX C48 C47 C49 . -RHX H48 C48 . . -RHX C49 C48 C50 . -RHX H49 C49 . . -RHX C50 C49 C51 . -RHX H50 C50 . . -RHX C51 C50 H51 . -RHX H51 C51 . . -RHX C17 C47 C9 . -RHX C9 C17 N1 . -RHX H9 C9 . . -RHX N1 C9 RH1 . -RHX C7 N1 C2 . -RHX O1 C7 C8 . -RHX C8 O1 H81 . -RHX H82 C8 . . -RHX H81 C8 . . -RHX C2 C7 . . -RHX RH1 N1 N2 . -RHX C1 RH1 C6 . -RHX C6 C1 C5 . -RHX C5 C6 C4 . -RHX H5 C5 . . -RHX C4 C5 C3 . -RHX H4 C4 . . -RHX C3 C4 H3 . -RHX H3 C3 . . -RHX N2 RH1 C13 . -RHX C11 N2 O2 . -RHX O2 C11 C12 . -RHX C12 O2 H121 . -RHX H122 C12 . . -RHX H121 C12 . . -RHX C13 N2 C21 . -RHX H13 C13 . . -RHX C21 C13 C58 . -RHX C58 C21 C59 . -RHX H58 C58 . . -RHX C59 C58 C60 . -RHX H59 C59 . . -RHX C60 C59 C61 . -RHX H60 C60 . . -RHX C61 C60 C62 . -RHX H61 C61 . . -RHX C62 C61 H62 . -RHX H62 C62 . END -RHX C13 C12 . ADD -RHX C11 C6 . ADD -RHX C9 C8 . ADD -RHX C1 C2 . ADD -RHX C2 C3 . ADD -RHX C21 C62 . ADD -RHX C17 C51 . ADD +RHX H47 n/a C47 START +RHX C47 H47 C17 . +RHX C48 C47 C49 . +RHX H48 C48 . . +RHX C49 C48 C50 . +RHX H49 C49 . . +RHX C50 C49 C51 . +RHX H50 C50 . . +RHX C51 C50 H51 . +RHX H51 C51 . . +RHX C17 C47 C9 . +RHX C9 C17 N1 . +RHX H9 C9 . . +RHX N1 C9 RH1 . +RHX C7 N1 C2 . +RHX O1 C7 C8 . +RHX C8 O1 H81 . +RHX H82 C8 . . +RHX H81 C8 . . +RHX C2 C7 . . +RHX RH1 N1 N2 . +RHX C1 RH1 C6 . +RHX C6 C1 C5 . +RHX C5 C6 C4 . +RHX H5 C5 . . +RHX C4 C5 C3 . +RHX H4 C4 . . +RHX C3 C4 H3 . +RHX H3 C3 . . +RHX N2 RH1 C13 . +RHX C11 N2 O2 . +RHX O2 C11 C12 . +RHX C12 O2 H121 . +RHX H122 C12 . . +RHX H121 C12 . . +RHX C13 N2 C21 . +RHX H13 C13 . . +RHX C21 C13 C58 . +RHX C58 C21 C59 . +RHX H58 C58 . . +RHX C59 C58 C60 . +RHX H59 C59 . . +RHX C60 C59 C61 . +RHX H60 C60 . . +RHX C61 C60 C62 . +RHX H61 C61 . . +RHX C62 C61 H62 . +RHX H62 C62 . END +RHX C13 C12 . ADD +RHX C11 C6 . ADD +RHX C9 C8 . ADD +RHX C1 C2 . ADD +RHX C2 C3 . ADD +RHX C21 C62 . ADD +RHX C17 C51 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RHX C13 C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5])(H){2|H<1>,3|C<3>} +RHX C12 C[5](C[5]C[6a]N[5]H)(O[5]C[5])(H)2{3|C<3>} +RHX C11 C[5](C[6a]C[6a]2)(N[5]C[5])(O[5]C[5]){3|C<3>,4|H<1>} +RHX C9 C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5])(H){2|H<1>,3|C<3>} +RHX C1 C[6a](C[6a]C[6a]C[5])2{1|C<3>,2|H<1>,2|N<2>,2|O<2>} +RHX C2 C[6a](C[5]N[5]O[5])(C[6a]C[6a]H)(C[6a]C[6a]){1|H<1>,2|C<3>,2|C<4>} +RHX C3 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|O<2>} +RHX C8 C[5](C[5]C[6a]N[5]H)(O[5]C[5])(H)2{3|C<3>} +RHX C7 C[5](C[6a]C[6a]2)(N[5]C[5])(O[5]C[5]){3|C<3>,4|H<1>} +RHX C4 C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|C<3>} +RHX C5 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|O<2>} +RHX C6 C[6a](C[5]N[5]O[5])(C[6a]C[6a]H)(C[6a]C[6a]){1|H<1>,2|C<3>,2|C<4>} +RHX O2 O[5](C[5]C[6a]N[5])(C[5]C[5]HH){1|C<2>,1|H<1>,2|C<3>} +RHX C21 C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|O<2>,2|C<3>,4|H<1>} +RHX C62 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<2>,3|H<1>} +RHX C61 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +RHX C60 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +RHX C59 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +RHX C58 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<2>,3|H<1>} +RHX N2 N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]){1|C<2>,2|H<1>,3|C<3>} +RHX N1 N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]){1|C<2>,2|H<1>,3|C<3>} +RHX O1 O[5](C[5]C[6a]N[5])(C[5]C[5]HH){1|C<2>,1|H<1>,2|C<3>} +RHX C17 C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|O<2>,2|C<3>,4|H<1>} +RHX C51 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<2>,3|H<1>} +RHX C50 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +RHX C49 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +RHX C48 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +RHX C47 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<2>,3|H<1>} +RHX H13 H(C[5]C[6a]C[5]N[5]) +RHX H121 H(C[5]C[5]O[5]H) +RHX H122 H(C[5]C[5]O[5]H) +RHX H9 H(C[5]C[6a]C[5]N[5]) +RHX H3 H(C[6a]C[6a]2) +RHX H81 H(C[5]C[5]O[5]H) +RHX H82 H(C[5]C[5]O[5]H) +RHX H4 H(C[6a]C[6a]2) +RHX H5 H(C[6a]C[6a]2) +RHX H62 H(C[6a]C[6a]2) +RHX H61 H(C[6a]C[6a]2) +RHX H60 H(C[6a]C[6a]2) +RHX H59 H(C[6a]C[6a]2) +RHX H58 H(C[6a]C[6a]2) +RHX H51 H(C[6a]C[6a]2) +RHX H50 H(C[6a]C[6a]2) +RHX H49 H(C[6a]C[6a]2) +RHX H48 H(C[6a]C[6a]2) +RHX H47 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RHX C13 C12 single 1.524 0.020 1.524 0.020 -RHX C21 C13 single 1.480 0.020 1.480 0.020 -RHX C13 N2 single 1.455 0.020 1.455 0.020 -RHX H13 C13 single 1.089 0.010 0.989 0.005 -RHX C12 O2 single 1.426 0.020 1.426 0.020 -RHX H121 C12 single 1.089 0.010 0.989 0.005 -RHX H122 C12 single 1.089 0.010 0.989 0.005 -RHX O2 C11 single 1.454 0.020 1.454 0.020 -RHX C11 N2 double 1.260 0.020 1.260 0.020 -RHX C11 C6 single 1.500 0.020 1.500 0.020 -RHX N1 C9 single 1.455 0.020 1.455 0.020 -RHX C9 C17 single 1.480 0.020 1.480 0.020 -RHX C9 C8 single 1.524 0.020 1.524 0.020 -RHX H9 C9 single 1.089 0.010 0.989 0.005 -RHX C6 C1 double 1.487 0.020 1.487 0.020 -RHX C1 RH1 single 1.865 0.020 1.865 0.020 -RHX C1 C2 single 1.487 0.020 1.487 0.020 -RHX C2 C3 double 1.390 0.020 1.390 0.020 -RHX C2 C7 single 1.500 0.020 1.500 0.020 -RHX C3 C4 single 1.390 0.020 1.390 0.020 -RHX H3 C3 single 1.082 0.013 0.975 0.010 -RHX C8 O1 single 1.426 0.020 1.426 0.020 -RHX H81 C8 single 1.089 0.010 0.989 0.005 -RHX H82 C8 single 1.089 0.010 0.989 0.005 -RHX C7 N1 double 1.260 0.020 1.260 0.020 -RHX O1 C7 single 1.454 0.020 1.454 0.020 -RHX C4 C5 double 1.390 0.020 1.390 0.020 -RHX H4 C4 single 1.082 0.013 0.975 0.010 -RHX C5 C6 single 1.390 0.020 1.390 0.020 -RHX H5 C5 single 1.082 0.013 0.975 0.010 -RHX N2 RH1 single 1.944 0.020 1.944 0.020 -RHX RH1 N1 single 1.905 0.020 1.905 0.020 -RHX C58 C21 double 1.390 0.020 1.390 0.020 -RHX C21 C62 single 1.390 0.020 1.390 0.020 -RHX C62 C61 double 1.390 0.020 1.390 0.020 -RHX H62 C62 single 1.082 0.013 0.975 0.010 -RHX C61 C60 single 1.390 0.020 1.390 0.020 -RHX H61 C61 single 1.082 0.013 0.975 0.010 -RHX C60 C59 double 1.390 0.020 1.390 0.020 -RHX H60 C60 single 1.082 0.013 0.975 0.010 -RHX C59 C58 single 1.390 0.020 1.390 0.020 -RHX H59 C59 single 1.082 0.013 0.975 0.010 -RHX H58 C58 single 1.082 0.013 0.975 0.010 -RHX C17 C51 single 1.390 0.020 1.390 0.020 -RHX C17 C47 double 1.390 0.020 1.390 0.020 -RHX C51 C50 double 1.390 0.020 1.390 0.020 -RHX H51 C51 single 1.082 0.013 0.975 0.010 -RHX C50 C49 single 1.390 0.020 1.390 0.020 -RHX H50 C50 single 1.082 0.013 0.975 0.010 -RHX C49 C48 double 1.390 0.020 1.390 0.020 -RHX H49 C49 single 1.082 0.013 0.975 0.010 -RHX C48 C47 single 1.390 0.020 1.390 0.020 -RHX H48 C48 single 1.082 0.013 0.975 0.010 -RHX C47 H47 single 1.082 0.013 0.975 0.010 +RHX C1 RH1 SINGLE n 2.12 0.12 2.12 0.12 +RHX RH1 N2 SINGLE n 2.09 0.06 2.09 0.06 +RHX RH1 N1 SINGLE n 2.09 0.06 2.09 0.06 +RHX C13 C12 SINGLE n 1.536 0.0178 1.536 0.0178 +RHX C13 C21 SINGLE n 1.508 0.0156 1.508 0.0156 +RHX C13 N2 SINGLE n 1.479 0.0104 1.479 0.0104 +RHX C12 O2 SINGLE n 1.448 0.0131 1.448 0.0131 +RHX C11 O2 SINGLE n 1.359 0.0123 1.359 0.0123 +RHX C11 N2 DOUBLE n 1.268 0.0200 1.268 0.0200 +RHX C11 C6 SINGLE n 1.481 0.0106 1.481 0.0106 +RHX C9 N1 SINGLE n 1.479 0.0104 1.479 0.0104 +RHX C9 C17 SINGLE n 1.508 0.0156 1.508 0.0156 +RHX C9 C8 SINGLE n 1.536 0.0178 1.536 0.0178 +RHX C1 C6 DOUBLE y 1.391 0.0200 1.391 0.0200 +RHX C1 C2 SINGLE y 1.391 0.0200 1.391 0.0200 +RHX C2 C3 DOUBLE y 1.390 0.0141 1.390 0.0141 +RHX C2 C7 SINGLE n 1.481 0.0106 1.481 0.0106 +RHX C3 C4 SINGLE y 1.385 0.0102 1.385 0.0102 +RHX C8 O1 SINGLE n 1.448 0.0131 1.448 0.0131 +RHX C7 N1 DOUBLE n 1.268 0.0200 1.268 0.0200 +RHX C7 O1 SINGLE n 1.359 0.0123 1.359 0.0123 +RHX C4 C5 DOUBLE y 1.385 0.0102 1.385 0.0102 +RHX C5 C6 SINGLE y 1.390 0.0141 1.390 0.0141 +RHX C21 C58 SINGLE y 1.382 0.0179 1.382 0.0179 +RHX C21 C62 DOUBLE y 1.382 0.0179 1.382 0.0179 +RHX C62 C61 SINGLE y 1.388 0.0155 1.388 0.0155 +RHX C61 C60 DOUBLE y 1.375 0.0155 1.375 0.0155 +RHX C60 C59 SINGLE y 1.376 0.0151 1.376 0.0151 +RHX C59 C58 DOUBLE y 1.388 0.0155 1.388 0.0155 +RHX C17 C51 DOUBLE y 1.382 0.0179 1.382 0.0179 +RHX C17 C47 SINGLE y 1.382 0.0179 1.382 0.0179 +RHX C51 C50 SINGLE y 1.388 0.0155 1.388 0.0155 +RHX C50 C49 DOUBLE y 1.375 0.0155 1.375 0.0155 +RHX C49 C48 SINGLE y 1.376 0.0151 1.376 0.0151 +RHX C48 C47 DOUBLE y 1.388 0.0155 1.388 0.0155 +RHX C13 H13 SINGLE n 1.092 0.0100 0.997 0.0185 +RHX C12 H121 SINGLE n 1.092 0.0100 0.986 0.0176 +RHX C12 H122 SINGLE n 1.092 0.0100 0.986 0.0176 +RHX C9 H9 SINGLE n 1.092 0.0100 0.997 0.0185 +RHX C3 H3 SINGLE n 1.085 0.0150 0.942 0.0155 +RHX C8 H81 SINGLE n 1.092 0.0100 0.986 0.0176 +RHX C8 H82 SINGLE n 1.092 0.0100 0.986 0.0176 +RHX C4 H4 SINGLE n 1.085 0.0150 0.948 0.0134 +RHX C5 H5 SINGLE n 1.085 0.0150 0.942 0.0155 +RHX C62 H62 SINGLE n 1.085 0.0150 0.945 0.0175 +RHX C61 H61 SINGLE n 1.085 0.0150 0.944 0.0180 +RHX C60 H60 SINGLE n 1.085 0.0150 0.944 0.0170 +RHX C59 H59 SINGLE n 1.085 0.0150 0.944 0.0180 +RHX C58 H58 SINGLE n 1.085 0.0150 0.945 0.0175 +RHX C51 H51 SINGLE n 1.085 0.0150 0.945 0.0175 +RHX C50 H50 SINGLE n 1.085 0.0150 0.944 0.0180 +RHX C49 H49 SINGLE n 1.085 0.0150 0.944 0.0170 +RHX C48 H48 SINGLE n 1.085 0.0150 0.944 0.0180 +RHX C47 H47 SINGLE n 1.085 0.0150 0.945 0.0175 loop_ _chem_comp_angle.comp_id @@ -201,101 +255,101 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RHX H47 C47 C48 120.000 3.000 -RHX H47 C47 C17 120.000 3.000 -RHX C48 C47 C17 120.000 3.000 -RHX C47 C48 H48 120.000 3.000 -RHX C47 C48 C49 120.000 3.000 -RHX H48 C48 C49 120.000 3.000 -RHX C48 C49 H49 120.000 3.000 -RHX C48 C49 C50 120.000 3.000 -RHX H49 C49 C50 120.000 3.000 -RHX C49 C50 H50 120.000 3.000 -RHX C49 C50 C51 120.000 3.000 -RHX H50 C50 C51 120.000 3.000 -RHX C50 C51 H51 120.000 3.000 -RHX C50 C51 C17 120.000 3.000 -RHX H51 C51 C17 120.000 3.000 -RHX C47 C17 C9 120.000 3.000 -RHX C47 C17 C51 120.000 3.000 -RHX C9 C17 C51 120.000 3.000 -RHX C17 C9 H9 109.470 3.000 -RHX C17 C9 N1 109.500 3.000 -RHX C17 C9 C8 109.470 3.000 -RHX H9 C9 N1 109.470 3.000 -RHX H9 C9 C8 108.340 3.000 -RHX N1 C9 C8 105.000 3.000 -RHX C9 N1 C7 121.000 3.000 -RHX C9 N1 RH1 120.000 3.000 -RHX C7 N1 RH1 120.000 3.000 -RHX N1 C7 O1 120.000 3.000 -RHX N1 C7 C2 120.000 3.000 -RHX O1 C7 C2 120.000 3.000 -RHX C7 O1 C8 120.000 3.000 -RHX O1 C8 H82 109.470 3.000 -RHX O1 C8 H81 109.470 3.000 -RHX O1 C8 C9 109.470 3.000 -RHX H82 C8 H81 107.900 3.000 -RHX H82 C8 C9 109.470 3.000 -RHX H81 C8 C9 109.470 3.000 -RHX C7 C2 C1 120.000 3.000 -RHX C7 C2 C3 120.000 3.000 -RHX C1 C2 C3 120.000 3.000 -RHX N1 RH1 C1 80.581 3.000 -RHX N1 RH1 N2 158.999 3.000 -RHX C1 RH1 N2 78.557 3.000 -RHX RH1 C1 C6 120.000 3.000 -RHX RH1 C1 C2 120.000 3.000 -RHX C6 C1 C2 120.000 3.000 -RHX C1 C6 C5 120.000 3.000 -RHX C1 C6 C11 120.000 3.000 -RHX C5 C6 C11 120.000 3.000 -RHX C6 C5 H5 120.000 3.000 -RHX C6 C5 C4 120.000 3.000 -RHX H5 C5 C4 120.000 3.000 -RHX C5 C4 H4 120.000 3.000 -RHX C5 C4 C3 120.000 3.000 -RHX H4 C4 C3 120.000 3.000 -RHX C4 C3 H3 120.000 3.000 -RHX C4 C3 C2 120.000 3.000 -RHX H3 C3 C2 120.000 3.000 -RHX RH1 N2 C11 120.000 3.000 -RHX RH1 N2 C13 120.000 3.000 -RHX C11 N2 C13 121.000 3.000 -RHX N2 C11 O2 120.000 3.000 -RHX N2 C11 C6 120.000 3.000 -RHX O2 C11 C6 120.000 3.000 -RHX C11 O2 C12 120.000 3.000 -RHX O2 C12 H122 109.470 3.000 -RHX O2 C12 H121 109.470 3.000 -RHX O2 C12 C13 109.470 3.000 -RHX H122 C12 H121 107.900 3.000 -RHX H122 C12 C13 109.470 3.000 -RHX H121 C12 C13 109.470 3.000 -RHX N2 C13 H13 109.470 3.000 -RHX N2 C13 C21 109.500 3.000 -RHX N2 C13 C12 105.000 3.000 -RHX H13 C13 C21 109.470 3.000 -RHX H13 C13 C12 108.340 3.000 -RHX C21 C13 C12 109.470 3.000 -RHX C13 C21 C58 120.000 3.000 -RHX C13 C21 C62 120.000 3.000 -RHX C58 C21 C62 120.000 3.000 -RHX C21 C58 H58 120.000 3.000 -RHX C21 C58 C59 120.000 3.000 -RHX H58 C58 C59 120.000 3.000 -RHX C58 C59 H59 120.000 3.000 -RHX C58 C59 C60 120.000 3.000 -RHX H59 C59 C60 120.000 3.000 -RHX C59 C60 H60 120.000 3.000 -RHX C59 C60 C61 120.000 3.000 -RHX H60 C60 C61 120.000 3.000 -RHX C60 C61 H61 120.000 3.000 -RHX C60 C61 C62 120.000 3.000 -RHX H61 C61 C62 120.000 3.000 -RHX C61 C62 H62 120.000 3.000 -RHX C61 C62 C21 120.000 3.000 -RHX H62 C62 C21 120.000 3.000 +RHX RH1 C1 C6 120.1145 5.0 +RHX RH1 C1 C2 120.1145 5.0 +RHX RH1 N2 C13 126.3470 5.0 +RHX RH1 N2 C11 126.3470 5.0 +RHX RH1 N1 C9 126.3470 5.0 +RHX RH1 N1 C7 126.3470 5.0 +RHX C12 C13 C21 113.819 1.50 +RHX C12 C13 N2 102.741 1.50 +RHX C12 C13 H13 109.930 3.00 +RHX C21 C13 N2 112.650 1.79 +RHX C21 C13 H13 107.998 3.00 +RHX N2 C13 H13 109.240 1.50 +RHX C13 C12 O2 104.739 1.71 +RHX C13 C12 H121 111.198 1.50 +RHX C13 C12 H122 111.198 1.50 +RHX O2 C12 H121 110.823 1.50 +RHX O2 C12 H122 110.823 1.50 +RHX H121 C12 H122 109.097 1.75 +RHX O2 C11 N2 118.566 2.84 +RHX O2 C11 C6 116.338 2.04 +RHX N2 C11 C6 125.096 3.00 +RHX N1 C9 C17 112.650 1.79 +RHX N1 C9 C8 102.741 1.50 +RHX N1 C9 H9 109.240 1.50 +RHX C17 C9 C8 113.819 1.50 +RHX C17 C9 H9 107.998 3.00 +RHX C8 C9 H9 109.930 3.00 +RHX C6 C1 C2 119.771 3.00 +RHX C1 C2 C3 119.771 3.00 +RHX C1 C2 C7 120.238 1.50 +RHX C3 C2 C7 119.991 2.30 +RHX C2 C3 C4 119.777 1.61 +RHX C2 C3 H3 120.227 1.50 +RHX C4 C3 H3 119.996 1.50 +RHX C9 C8 O1 104.739 1.71 +RHX C9 C8 H81 111.198 1.50 +RHX C9 C8 H82 111.198 1.50 +RHX O1 C8 H81 110.823 1.50 +RHX O1 C8 H82 110.823 1.50 +RHX H81 C8 H82 109.097 1.75 +RHX C2 C7 N1 125.096 3.00 +RHX C2 C7 O1 116.338 2.04 +RHX N1 C7 O1 118.566 2.84 +RHX C3 C4 C5 121.131 1.50 +RHX C3 C4 H4 119.434 1.50 +RHX C5 C4 H4 119.434 1.50 +RHX C4 C5 C6 119.777 1.61 +RHX C4 C5 H5 119.996 1.50 +RHX C6 C5 H5 120.227 1.50 +RHX C11 C6 C1 120.238 1.50 +RHX C11 C6 C5 119.991 2.30 +RHX C1 C6 C5 119.771 3.00 +RHX C12 O2 C11 105.081 1.50 +RHX C13 C21 C58 120.703 1.72 +RHX C13 C21 C62 120.703 1.72 +RHX C58 C21 C62 118.595 1.50 +RHX C21 C62 C61 120.551 1.50 +RHX C21 C62 H62 119.674 1.50 +RHX C61 C62 H62 119.775 1.50 +RHX C62 C61 C60 120.227 1.50 +RHX C62 C61 H61 119.801 1.50 +RHX C60 C61 H61 119.973 1.50 +RHX C61 C60 C59 119.850 1.50 +RHX C61 C60 H60 120.075 1.50 +RHX C59 C60 H60 120.075 1.50 +RHX C60 C59 C58 120.227 1.50 +RHX C60 C59 H59 119.973 1.50 +RHX C58 C59 H59 119.801 1.50 +RHX C21 C58 C59 120.551 1.50 +RHX C21 C58 H58 119.674 1.50 +RHX C59 C58 H58 119.775 1.50 +RHX C13 N2 C11 107.306 1.50 +RHX C9 N1 C7 107.306 1.50 +RHX C8 O1 C7 105.081 1.50 +RHX C9 C17 C51 120.703 1.72 +RHX C9 C17 C47 120.703 1.72 +RHX C51 C17 C47 118.595 1.50 +RHX C17 C51 C50 120.551 1.50 +RHX C17 C51 H51 119.674 1.50 +RHX C50 C51 H51 119.775 1.50 +RHX C51 C50 C49 120.227 1.50 +RHX C51 C50 H50 119.801 1.50 +RHX C49 C50 H50 119.973 1.50 +RHX C50 C49 C48 119.850 1.50 +RHX C50 C49 H49 120.075 1.50 +RHX C48 C49 H49 120.075 1.50 +RHX C49 C48 C47 120.227 1.50 +RHX C49 C48 H48 119.973 1.50 +RHX C47 C48 H48 119.801 1.50 +RHX C17 C47 C48 120.551 1.50 +RHX C17 C47 H47 119.674 1.50 +RHX C48 C47 H47 119.775 1.50 +RHX C1 RH1 N2 90.0 5.0 +RHX C1 RH1 N1 90.0 5.0 +RHX N2 RH1 N1 180.0 5.0 loop_ _chem_comp_tor.comp_id @@ -307,41 +361,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RHX CONST_1 H47 C47 C48 C49 180.000 0.000 0 -RHX CONST_2 C47 C48 C49 C50 0.000 0.000 0 -RHX CONST_3 C48 C49 C50 C51 0.000 0.000 0 -RHX CONST_4 C49 C50 C51 C17 0.000 0.000 0 -RHX CONST_5 H47 C47 C17 C9 0.000 0.000 0 -RHX CONST_6 C47 C17 C51 C50 0.000 0.000 0 -RHX var_1 C47 C17 C9 N1 37.298 20.000 1 -RHX var_2 C17 C9 C8 O1 117.351 20.000 3 -RHX var_3 C17 C9 N1 RH1 56.302 20.000 3 -RHX CONST_7 C9 N1 C7 C2 180.000 0.000 0 -RHX var_4 N1 C7 O1 C8 -4.828 20.000 1 -RHX var_5 C7 O1 C8 C9 3.140 20.000 1 -RHX var_6 N1 C7 C2 C1 -3.290 20.000 1 -RHX CONST_8 C7 C2 C3 C4 180.000 0.000 0 -RHX var_7 C9 N1 RH1 N2 168.534 20.000 1 -RHX var_8 N1 RH1 C1 C6 -177.071 20.000 1 -RHX CONST_9 RH1 C1 C2 C7 0.000 0.000 0 -RHX CONST_10 RH1 C1 C6 C5 180.000 0.000 0 -RHX CONST_11 C1 C6 C5 C4 0.000 0.000 0 -RHX CONST_12 C6 C5 C4 C3 0.000 0.000 0 -RHX CONST_13 C5 C4 C3 C2 0.000 0.000 0 -RHX var_9 N1 RH1 N2 C13 -173.877 20.000 1 -RHX CONST_14 RH1 N2 C11 O2 180.000 0.000 0 -RHX var_10 N2 C11 C6 C1 -1.709 20.000 1 -RHX var_11 N2 C11 O2 C12 -8.704 20.000 1 -RHX var_12 C11 O2 C12 C13 8.959 20.000 1 -RHX var_13 RH1 N2 C13 C21 64.936 20.000 3 -RHX var_14 N2 C13 C12 O2 -6.839 20.000 3 -RHX var_15 N2 C13 C21 C58 64.733 20.000 1 -RHX CONST_15 C13 C21 C62 C61 180.000 0.000 0 -RHX CONST_16 C13 C21 C58 C59 180.000 0.000 0 -RHX CONST_17 C21 C58 C59 C60 0.000 0.000 0 -RHX CONST_18 C58 C59 C60 C61 0.000 0.000 0 -RHX CONST_19 C59 C60 C61 C62 0.000 0.000 0 -RHX CONST_20 C60 C61 C62 C21 0.000 0.000 0 +RHX sp3_sp3_1 O2 C12 C13 C21 180.000 10.0 3 +RHX sp2_sp3_1 C58 C21 C13 C12 150.000 20.0 6 +RHX sp2_sp3_2 C11 N2 C13 C12 0.000 20.0 6 +RHX const_0 C4 C5 C6 C11 180.000 0.0 1 +RHX const_1 C13 C21 C62 C61 180.000 0.0 1 +RHX const_2 C13 C21 C58 C59 180.000 0.0 1 +RHX const_3 C60 C61 C62 C21 0.000 0.0 1 +RHX const_4 C59 C60 C61 C62 0.000 0.0 1 +RHX const_5 C58 C59 C60 C61 0.000 0.0 1 +RHX const_6 C21 C58 C59 C60 0.000 0.0 1 +RHX sp2_sp3_3 C13 C12 O2 C11 -60.000 20.0 3 +RHX const_7 C9 C17 C51 C50 180.000 0.0 1 +RHX const_8 C9 C17 C47 C48 180.000 0.0 1 +RHX const_9 C49 C50 C51 C17 0.000 0.0 1 +RHX const_10 C48 C49 C50 C51 0.000 0.0 1 +RHX const_11 C47 C48 C49 C50 0.000 0.0 1 +RHX const_12 C17 C47 C48 C49 0.000 0.0 1 +RHX sp2_sp2_1 O2 C11 C6 C1 0.000 5.0 2 +RHX sp2_sp2_2 N2 C11 O2 C12 0.000 5.0 1 +RHX sp2_sp2_3 O2 C11 N2 C13 0.000 5.0 1 +RHX sp2_sp3_4 C7 N1 C9 C17 120.000 20.0 6 +RHX sp2_sp3_5 C51 C17 C9 N1 150.000 20.0 6 +RHX sp3_sp3_2 O1 C8 C9 N1 180.000 10.0 3 +RHX const_13 C2 C1 C6 C11 180.000 0.0 1 +RHX const_14 C6 C1 C2 C3 0.000 0.0 1 +RHX const_15 C1 C2 C3 C4 0.000 0.0 1 +RHX sp2_sp2_4 C1 C2 C7 N1 0.000 5.0 2 +RHX const_16 C2 C3 C4 C5 0.000 0.0 1 +RHX sp2_sp3_6 C9 C8 O1 C7 -60.000 20.0 3 +RHX sp2_sp2_5 C2 C7 N1 C9 180.000 5.0 1 +RHX sp2_sp2_6 C2 C7 O1 C8 180.000 5.0 1 +RHX const_17 C3 C4 C5 C6 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -351,63 +402,111 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -RHX chir_01 C13 C12 C21 N2 positiv -RHX chir_02 C9 C8 N1 C17 negativ +RHX chir_1 C13 N2 C12 C21 positive +RHX chir_2 C9 N1 C8 C17 positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +RHX plan-6 RH1 0.060 +RHX plan-6 C1 0.060 +RHX plan-6 C6 0.060 +RHX plan-6 C2 0.060 +RHX plan-7 RH1 0.060 +RHX plan-7 N2 0.060 +RHX plan-7 C13 0.060 +RHX plan-7 C11 0.060 +RHX plan-8 RH1 0.060 +RHX plan-8 N1 0.060 +RHX plan-8 C9 0.060 +RHX plan-8 C7 0.060 +RHX plan-1 C1 0.020 RHX plan-1 C11 0.020 -RHX plan-1 C6 0.020 -RHX plan-1 O2 0.020 -RHX plan-1 N2 0.020 -RHX plan-2 C1 0.020 -RHX plan-2 C2 0.020 -RHX plan-2 C6 0.020 -RHX plan-2 RH1 0.020 -RHX plan-2 C3 0.020 -RHX plan-2 C4 0.020 -RHX plan-2 C5 0.020 -RHX plan-2 C7 0.020 -RHX plan-2 H3 0.020 -RHX plan-2 H4 0.020 -RHX plan-2 H5 0.020 -RHX plan-2 C11 0.020 -RHX plan-3 C7 0.020 -RHX plan-3 C2 0.020 -RHX plan-3 N1 0.020 -RHX plan-3 O1 0.020 -RHX plan-4 C21 0.020 -RHX plan-4 C13 0.020 -RHX plan-4 C62 0.020 -RHX plan-4 C58 0.020 -RHX plan-4 C61 0.020 -RHX plan-4 C60 0.020 -RHX plan-4 C59 0.020 -RHX plan-4 H62 0.020 -RHX plan-4 H61 0.020 -RHX plan-4 H60 0.020 -RHX plan-4 H59 0.020 -RHX plan-4 H58 0.020 -RHX plan-5 N2 0.020 -RHX plan-5 C13 0.020 -RHX plan-5 C11 0.020 -RHX plan-5 RH1 0.020 -RHX plan-6 N1 0.020 -RHX plan-6 C9 0.020 -RHX plan-6 C7 0.020 -RHX plan-6 RH1 0.020 -RHX plan-7 C17 0.020 -RHX plan-7 C9 0.020 -RHX plan-7 C51 0.020 -RHX plan-7 C47 0.020 -RHX plan-7 C50 0.020 -RHX plan-7 C49 0.020 -RHX plan-7 C48 0.020 -RHX plan-7 H51 0.020 -RHX plan-7 H50 0.020 -RHX plan-7 H49 0.020 -RHX plan-7 H48 0.020 -RHX plan-7 H47 0.020 +RHX plan-1 C2 0.020 +RHX plan-1 C3 0.020 +RHX plan-1 C4 0.020 +RHX plan-1 C5 0.020 +RHX plan-1 C6 0.020 +RHX plan-1 C7 0.020 +RHX plan-1 H3 0.020 +RHX plan-1 H4 0.020 +RHX plan-1 H5 0.020 +RHX plan-2 C13 0.020 +RHX plan-2 C21 0.020 +RHX plan-2 C58 0.020 +RHX plan-2 C59 0.020 +RHX plan-2 C60 0.020 +RHX plan-2 C61 0.020 +RHX plan-2 C62 0.020 +RHX plan-2 H58 0.020 +RHX plan-2 H59 0.020 +RHX plan-2 H60 0.020 +RHX plan-2 H61 0.020 +RHX plan-2 H62 0.020 +RHX plan-3 C17 0.020 +RHX plan-3 C47 0.020 +RHX plan-3 C48 0.020 +RHX plan-3 C49 0.020 +RHX plan-3 C50 0.020 +RHX plan-3 C51 0.020 +RHX plan-3 C9 0.020 +RHX plan-3 H47 0.020 +RHX plan-3 H48 0.020 +RHX plan-3 H49 0.020 +RHX plan-3 H50 0.020 +RHX plan-3 H51 0.020 +RHX plan-4 C11 0.020 +RHX plan-4 C6 0.020 +RHX plan-4 N2 0.020 +RHX plan-4 O2 0.020 +RHX plan-5 C2 0.020 +RHX plan-5 C7 0.020 +RHX plan-5 N1 0.020 +RHX plan-5 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RHX ring-1 C13 NO +RHX ring-1 C12 NO +RHX ring-1 C11 NO +RHX ring-1 O2 NO +RHX ring-1 N2 NO +RHX ring-2 C1 YES +RHX ring-2 C2 YES +RHX ring-2 C3 YES +RHX ring-2 C4 YES +RHX ring-2 C5 YES +RHX ring-2 C6 YES +RHX ring-3 C21 YES +RHX ring-3 C62 YES +RHX ring-3 C61 YES +RHX ring-3 C60 YES +RHX ring-3 C59 YES +RHX ring-3 C58 YES +RHX ring-4 C9 NO +RHX ring-4 C8 NO +RHX ring-4 C7 NO +RHX ring-4 N1 NO +RHX ring-4 O1 NO +RHX ring-5 C17 YES +RHX ring-5 C51 YES +RHX ring-5 C50 YES +RHX ring-5 C49 YES +RHX ring-5 C48 YES +RHX ring-5 C47 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RHX acedrg 311 'dictionary generator' +RHX 'acedrg_database' 12 'data source' +RHX rdkit 2019.09.1 'Chemoinformatics tool' +RHX servalcat 0.4.93 'optimization tool' +RHX metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RIR.cif b/r/RIR.cif new file mode 100644 index 000000000..247031070 --- /dev/null +++ b/r/RIR.cif @@ -0,0 +1,241 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RIR RIR "[(1,2,3,4,5-Eta)-1,2,3,4,5-Pentamethylcyclopentadienyl]iridium(III)" NON-POLYMER 25 10 . + +data_comp_RIR +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RIR IR1 IR1 IR IR 1.00 19.128 -6.047 38.160 +RIR C17 C17 C CR5 0 20.251 -6.068 36.336 +RIR C18 C18 C CR5 0 20.494 -7.273 37.062 +RIR C19 C19 C CR5 -1 19.252 -7.958 37.202 +RIR C20 C20 C CR5 0 18.242 -7.175 36.571 +RIR C21 C21 C CR5 0 18.862 -6.004 36.039 +RIR C22 C22 C CH3 0 21.236 -5.000 35.941 +RIR C23 C23 C CH3 0 21.812 -7.778 37.586 +RIR C24 C24 C CH3 0 19.048 -9.284 37.886 +RIR C25 C25 C CH3 0 16.787 -7.554 36.497 +RIR C26 C26 C CH3 0 18.224 -4.867 35.286 +RIR H1 H1 H H 0 21.189 -4.846 34.983 +RIR H2 H2 H H 0 22.138 -5.270 36.169 +RIR H3 H3 H H 0 21.026 -4.175 36.408 +RIR H4 H4 H H 0 21.702 -8.108 38.493 +RIR H5 H5 H H 0 22.468 -7.064 37.595 +RIR H6 H6 H H 0 22.132 -8.499 37.020 +RIR H7 H7 H H 0 18.154 -9.334 38.259 +RIR H8 H8 H H 0 19.686 -9.389 38.609 +RIR H9 H9 H H 0 19.168 -10.002 37.245 +RIR H10 H10 H H 0 16.250 -6.785 36.254 +RIR H11 H11 H H 0 16.486 -7.880 37.360 +RIR H12 H12 H H 0 16.666 -8.251 35.831 +RIR H13 H13 H H 0 17.290 -5.058 35.113 +RIR H14 H14 H H 0 18.677 -4.741 34.437 +RIR H15 H15 H H 0 18.290 -4.052 35.810 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RIR C17 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +RIR C18 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +RIR C19 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +RIR C20 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +RIR C21 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +RIR C22 C(C[5a]C[5a]2)(H)3 +RIR C23 C(C[5a]C[5a]2)(H)3 +RIR C24 C(C[5a]C[5a]2)(H)3 +RIR C25 C(C[5a]C[5a]2)(H)3 +RIR C26 C(C[5a]C[5a]2)(H)3 +RIR H1 H(CC[5a]HH) +RIR H2 H(CC[5a]HH) +RIR H3 H(CC[5a]HH) +RIR H4 H(CC[5a]HH) +RIR H5 H(CC[5a]HH) +RIR H6 H(CC[5a]HH) +RIR H7 H(CC[5a]HH) +RIR H8 H(CC[5a]HH) +RIR H9 H(CC[5a]HH) +RIR H10 H(CC[5a]HH) +RIR H11 H(CC[5a]HH) +RIR H12 H(CC[5a]HH) +RIR H13 H(CC[5a]HH) +RIR H14 H(CC[5a]HH) +RIR H15 H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RIR IR1 C17 SINGLE n 2.18 0.09 2.18 0.09 +RIR IR1 C18 SINGLE n 2.18 0.09 2.18 0.09 +RIR IR1 C19 SINGLE n 2.18 0.09 2.18 0.09 +RIR IR1 C20 SINGLE n 2.18 0.09 2.18 0.09 +RIR IR1 C21 SINGLE n 2.18 0.09 2.18 0.09 +RIR C17 C18 DOUBLE y 1.404 0.0200 1.404 0.0200 +RIR C17 C21 SINGLE y 1.404 0.0200 1.404 0.0200 +RIR C17 C22 SINGLE n 1.500 0.0100 1.500 0.0100 +RIR C18 C19 SINGLE y 1.404 0.0200 1.404 0.0200 +RIR C18 C23 SINGLE n 1.500 0.0100 1.500 0.0100 +RIR C19 C20 SINGLE y 1.404 0.0200 1.404 0.0200 +RIR C19 C24 SINGLE n 1.500 0.0100 1.500 0.0100 +RIR C20 C21 DOUBLE y 1.404 0.0200 1.404 0.0200 +RIR C20 C25 SINGLE n 1.500 0.0100 1.500 0.0100 +RIR C21 C26 SINGLE n 1.500 0.0100 1.500 0.0100 +RIR C22 H1 SINGLE n 1.092 0.0100 0.971 0.0135 +RIR C22 H2 SINGLE n 1.092 0.0100 0.971 0.0135 +RIR C22 H3 SINGLE n 1.092 0.0100 0.971 0.0135 +RIR C23 H4 SINGLE n 1.092 0.0100 0.971 0.0135 +RIR C23 H5 SINGLE n 1.092 0.0100 0.971 0.0135 +RIR C23 H6 SINGLE n 1.092 0.0100 0.971 0.0135 +RIR C24 H7 SINGLE n 1.092 0.0100 0.971 0.0135 +RIR C24 H8 SINGLE n 1.092 0.0100 0.971 0.0135 +RIR C24 H9 SINGLE n 1.092 0.0100 0.971 0.0135 +RIR C25 H10 SINGLE n 1.092 0.0100 0.971 0.0135 +RIR C25 H11 SINGLE n 1.092 0.0100 0.971 0.0135 +RIR C25 H12 SINGLE n 1.092 0.0100 0.971 0.0135 +RIR C26 H13 SINGLE n 1.092 0.0100 0.971 0.0135 +RIR C26 H14 SINGLE n 1.092 0.0100 0.971 0.0135 +RIR C26 H15 SINGLE n 1.092 0.0100 0.971 0.0135 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RIR C18 C17 C21 108.000 1.50 +RIR C18 C17 C22 126.000 3.00 +RIR C21 C17 C22 126.000 3.00 +RIR C17 C18 C19 108.000 1.50 +RIR C17 C18 C23 126.000 3.00 +RIR C19 C18 C23 126.000 3.00 +RIR C18 C19 C20 108.000 1.50 +RIR C18 C19 C24 126.000 3.00 +RIR C20 C19 C24 126.000 3.00 +RIR C19 C20 C21 108.000 1.50 +RIR C19 C20 C25 126.000 3.00 +RIR C21 C20 C25 126.000 3.00 +RIR C17 C21 C20 108.000 1.50 +RIR C17 C21 C26 126.000 3.00 +RIR C20 C21 C26 126.000 3.00 +RIR C17 C22 H1 109.590 1.50 +RIR C17 C22 H2 109.590 1.50 +RIR C17 C22 H3 109.590 1.50 +RIR H1 C22 H2 109.322 1.87 +RIR H1 C22 H3 109.322 1.87 +RIR H2 C22 H3 109.322 1.87 +RIR C18 C23 H4 109.590 1.50 +RIR C18 C23 H5 109.590 1.50 +RIR C18 C23 H6 109.590 1.50 +RIR H4 C23 H5 109.322 1.87 +RIR H4 C23 H6 109.322 1.87 +RIR H5 C23 H6 109.322 1.87 +RIR C19 C24 H7 109.590 1.50 +RIR C19 C24 H8 109.590 1.50 +RIR C19 C24 H9 109.590 1.50 +RIR H7 C24 H8 109.322 1.87 +RIR H7 C24 H9 109.322 1.87 +RIR H8 C24 H9 109.322 1.87 +RIR C20 C25 H10 109.590 1.50 +RIR C20 C25 H11 109.590 1.50 +RIR C20 C25 H12 109.590 1.50 +RIR H10 C25 H11 109.322 1.87 +RIR H10 C25 H12 109.322 1.87 +RIR H11 C25 H12 109.322 1.87 +RIR C21 C26 H13 109.590 1.50 +RIR C21 C26 H14 109.590 1.50 +RIR C21 C26 H15 109.590 1.50 +RIR H13 C26 H14 109.322 1.87 +RIR H13 C26 H15 109.322 1.87 +RIR H14 C26 H15 109.322 1.87 +RIR C20 IR1 C17 67.95 5.0 +RIR C20 IR1 C18 68.07 5.0 +RIR C20 IR1 C19 40.43 5.0 +RIR C20 IR1 C21 40.58 5.0 +RIR C17 IR1 C18 40.38 5.0 +RIR C17 IR1 C19 67.78 5.0 +RIR C17 IR1 C21 40.44 5.0 +RIR C18 IR1 C19 40.37 5.0 +RIR C18 IR1 C21 68.16 5.0 +RIR C19 IR1 C21 68.07 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +RIR const_0 C22 C17 C18 C23 0.000 0.0 1 +RIR const_1 C22 C17 C21 C26 0.000 0.0 1 +RIR sp2_sp3_1 C18 C17 C22 H1 150.000 20.0 6 +RIR const_2 C23 C18 C19 C24 0.000 0.0 1 +RIR sp2_sp3_2 C17 C18 C23 H4 150.000 20.0 6 +RIR const_3 C24 C19 C20 C25 0.000 0.0 1 +RIR sp2_sp3_3 C18 C19 C24 H7 150.000 20.0 6 +RIR const_4 C25 C20 C21 C26 0.000 0.0 1 +RIR sp2_sp3_4 C19 C20 C25 H10 150.000 20.0 6 +RIR sp2_sp3_5 C17 C21 C26 H13 150.000 20.0 6 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +RIR plan-1 C17 0.020 +RIR plan-1 C18 0.020 +RIR plan-1 C19 0.020 +RIR plan-1 C20 0.020 +RIR plan-1 C21 0.020 +RIR plan-1 C22 0.020 +RIR plan-1 C23 0.020 +RIR plan-1 C24 0.020 +RIR plan-1 C25 0.020 +RIR plan-1 C26 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RIR ring-1 C17 YES +RIR ring-1 C18 YES +RIR ring-1 C19 YES +RIR ring-1 C20 YES +RIR ring-1 C21 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RIR acedrg 311 'dictionary generator' +RIR 'acedrg_database' 12 'data source' +RIR rdkit 2019.09.1 'Chemoinformatics tool' +RIR servalcat 0.4.93 'optimization tool' +RIR metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RJU.cif b/r/RJU.cif new file mode 100644 index 000000000..763368bd4 --- /dev/null +++ b/r/RJU.cif @@ -0,0 +1,467 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RJU RJU "Mn-Mo(6)-N(2)-O(24)-C(8) cluster" NON-POLYMER 50 34 . + +data_comp_RJU +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RJU MN1 MN1 MN MN 6.00 18.530 -27.045 -5.352 +RJU MO2 MO2 MO MO 10.00 15.840 -26.828 -4.886 +RJU MO3 MO3 MO MO 10.00 17.249 -28.771 -3.655 +RJU MO5 MO5 MO MO 10.00 17.111 -25.074 -6.569 +RJU MO1 MO1 MO MO 10.00 19.947 -28.984 -4.084 +RJU MO6 MO6 MO MO 10.00 19.784 -25.327 -7.067 +RJU MO4 MO4 MO MO 10.00 21.213 -27.296 -5.815 +RJU C1 C1 C CT 0 18.034 -28.679 -7.362 +RJU C2 C2 C CH2 0 18.184 -29.556 -6.100 +RJU C3 C3 C CH2 0 16.838 -27.705 -7.274 +RJU C4 C4 C CH2 0 19.353 -27.944 -7.698 +RJU C5 C5 C CT 0 19.001 -25.421 -3.321 +RJU C6 C6 C CH2 0 20.204 -26.381 -3.413 +RJU C7 C7 C CH2 0 17.689 -26.163 -3.000 +RJU C8 C8 C CH2 0 18.865 -24.536 -4.587 +RJU N1 N1 N N32 0 17.763 -29.627 -8.523 +RJU N2 N2 N N32 0 19.275 -24.486 -2.151 +RJU O1 O1 O OC -1 17.277 -27.100 -4.005 +RJU O10 O10 O O -2 15.857 -25.219 -5.432 +RJU O11 O11 O O -1 16.795 -30.390 -3.399 +RJU O12 O12 O O -1 20.170 -30.664 -3.934 +RJU O13 O13 O O -1 14.648 -26.511 -3.714 +RJU O14 O14 O O -1 16.383 -28.906 -2.197 +RJU O15 O15 O OC -1 18.626 -25.265 -5.804 +RJU O16 O16 O OC -1 19.782 -26.999 -6.704 +RJU O17 O17 O O -1 22.745 -27.177 -5.084 +RJU O18 O18 O O -2 21.226 -25.644 -6.221 +RJU O19 O19 O O -1 15.876 -24.744 -7.691 +RJU O2 O2 O OC -1 20.129 -27.335 -4.488 +RJU O20 O20 O O -2 18.281 -25.008 -7.800 +RJU O21 O21 O O -1 20.633 -25.190 -8.536 +RJU O22 O22 O O -1 22.403 -27.630 -6.985 +RJU O23 O23 O O -1 16.887 -23.398 -6.755 +RJU O24 O24 O O -1 20.218 -23.698 -7.298 +RJU O3 O3 O OC -1 18.441 -28.826 -4.885 +RJU O4 O4 O OC -1 16.926 -26.739 -6.209 +RJU O5 O5 O O -1 21.194 -29.338 -2.982 +RJU O6 O6 O O -2 18.726 -29.176 -2.919 +RJU O7 O7 O O -1 14.292 -26.942 -5.582 +RJU O8 O8 O O -2 15.785 -28.479 -4.472 +RJU O9 O9 O O -2 21.120 -28.920 -5.313 +RJU H1 H1 H H 0 18.911 -30.197 -6.236 +RJU H2 H2 H H 0 17.369 -30.082 -5.976 +RJU H3 H3 H H 0 16.013 -28.218 -7.157 +RJU H4 H4 H H 0 16.749 -27.224 -8.121 +RJU H5 H5 H H 0 19.251 -27.470 -8.549 +RJU H6 H6 H H 0 20.066 -28.601 -7.828 +RJU H7 H7 H H 0 20.292 -26.870 -2.571 +RJU H8 H8 H H 0 21.025 -25.860 -3.522 +RJU H9 H9 H H 0 16.971 -25.511 -2.871 +RJU H10 H10 H H 0 17.788 -26.642 -2.152 +RJU H11 H11 H H 0 19.680 -24.007 -4.700 +RJU H12 H12 H H 0 18.134 -23.898 -4.459 +RJU H13 H13 H H 0 17.025 -30.115 -8.412 +RJU H14 H14 H H 0 17.689 -29.211 -9.307 +RJU H16 H16 H H 0 20.026 -24.016 -2.245 +RJU H17 H17 H H 0 18.616 -23.904 -2.003 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RJU C1 C(CHHO)3(NHH) +RJU C2 C(CCCN)(H)2(O) +RJU C3 C(CCCN)(H)2(O) +RJU C4 C(CCCN)(H)2(O) +RJU C5 C(CHHO)3(NHH) +RJU C6 C(CCCN)(H)2(O) +RJU C7 C(CCCN)(H)2(O) +RJU C8 C(CCCN)(H)2(O) +RJU N1 N(CC3)(H)2 +RJU N2 N(CC3)(H)2 +RJU O1 O(CCHH) +RJU O10 O +RJU O11 O +RJU O12 O +RJU O13 O +RJU O14 O +RJU O15 O(CCHH) +RJU O16 O(CCHH) +RJU O17 O +RJU O18 O +RJU O19 O +RJU O2 O(CCHH) +RJU O20 O +RJU O21 O +RJU O22 O +RJU O23 O +RJU O24 O +RJU O3 O(CCHH) +RJU O4 O(CCHH) +RJU O5 O +RJU O6 O +RJU O7 O +RJU O8 O +RJU O9 O +RJU H1 H(CCHO) +RJU H2 H(CCHO) +RJU H3 H(CCHO) +RJU H4 H(CCHO) +RJU H5 H(CCHO) +RJU H6 H(CCHO) +RJU H7 H(CCHO) +RJU H8 H(CCHO) +RJU H9 H(CCHO) +RJU H10 H(CCHO) +RJU H11 H(CCHO) +RJU H12 H(CCHO) +RJU H13 H(NCH) +RJU H14 H(NCH) +RJU H16 H(NCH) +RJU H17 H(NCH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RJU O1 MN1 SINGLE n 1.92 0.05 1.92 0.05 +RJU O1 MO2 SINGLE n 1.7 0.02 1.7 0.02 +RJU O1 MO3 SINGLE n 1.7 0.02 1.7 0.02 +RJU O10 MO2 SINGLE n 1.7 0.02 1.7 0.02 +RJU O10 MO5 SINGLE n 1.7 0.02 1.7 0.02 +RJU O11 MO3 SINGLE n 1.7 0.02 1.7 0.02 +RJU O12 MO1 SINGLE n 1.7 0.02 1.7 0.02 +RJU O13 MO2 SINGLE n 1.7 0.02 1.7 0.02 +RJU O14 MO3 SINGLE n 1.7 0.02 1.7 0.02 +RJU O15 MN1 SINGLE n 1.92 0.05 1.92 0.05 +RJU O15 MO6 SINGLE n 1.7 0.02 1.7 0.02 +RJU O16 MN1 SINGLE n 1.92 0.05 1.92 0.05 +RJU O16 MO4 SINGLE n 1.7 0.02 1.7 0.02 +RJU O16 MO6 SINGLE n 1.7 0.02 1.7 0.02 +RJU O17 MO4 SINGLE n 1.7 0.02 1.7 0.02 +RJU O18 MO4 SINGLE n 1.7 0.02 1.7 0.02 +RJU O18 MO6 SINGLE n 1.7 0.02 1.7 0.02 +RJU O19 MO5 SINGLE n 1.7 0.02 1.7 0.02 +RJU O2 MN1 SINGLE n 1.92 0.05 1.92 0.05 +RJU O2 MO1 SINGLE n 1.7 0.02 1.7 0.02 +RJU O2 MO4 SINGLE n 1.7 0.02 1.7 0.02 +RJU O20 MO5 SINGLE n 1.7 0.02 1.7 0.02 +RJU O20 MO6 SINGLE n 1.7 0.02 1.7 0.02 +RJU O21 MO6 SINGLE n 1.7 0.02 1.7 0.02 +RJU O22 MO4 SINGLE n 1.7 0.02 1.7 0.02 +RJU O23 MO5 SINGLE n 1.7 0.02 1.7 0.02 +RJU O24 MO6 SINGLE n 1.7 0.02 1.7 0.02 +RJU O3 MN1 SINGLE n 1.92 0.05 1.92 0.05 +RJU O3 MO1 SINGLE n 1.7 0.02 1.7 0.02 +RJU O3 MO3 SINGLE n 1.7 0.02 1.7 0.02 +RJU O4 MN1 SINGLE n 1.92 0.05 1.92 0.05 +RJU O4 MO2 SINGLE n 1.7 0.02 1.7 0.02 +RJU O4 MO5 SINGLE n 1.7 0.02 1.7 0.02 +RJU O5 MO1 SINGLE n 1.7 0.02 1.7 0.02 +RJU O6 MO1 SINGLE n 1.7 0.02 1.7 0.02 +RJU O6 MO3 SINGLE n 1.7 0.02 1.7 0.02 +RJU O7 MO2 SINGLE n 1.7 0.02 1.7 0.02 +RJU O8 MO2 SINGLE n 1.7 0.02 1.7 0.02 +RJU O8 MO3 SINGLE n 1.7 0.02 1.7 0.02 +RJU O9 MO1 SINGLE n 1.7 0.02 1.7 0.02 +RJU O9 MO4 SINGLE n 1.7 0.02 1.7 0.02 +RJU O15 MO5 SINGLE n 1.7 0.02 1.7 0.02 +RJU C1 C2 SINGLE n 1.512 0.0200 1.512 0.0200 +RJU C1 C3 SINGLE n 1.512 0.0200 1.512 0.0200 +RJU C1 C4 SINGLE n 1.512 0.0200 1.512 0.0200 +RJU C1 N1 SINGLE n 1.504 0.0200 1.504 0.0200 +RJU C2 O3 SINGLE n 1.421 0.0200 1.421 0.0200 +RJU C3 O4 SINGLE n 1.421 0.0200 1.421 0.0200 +RJU C4 O16 SINGLE n 1.421 0.0200 1.421 0.0200 +RJU C5 C6 SINGLE n 1.512 0.0200 1.512 0.0200 +RJU C5 C7 SINGLE n 1.512 0.0200 1.512 0.0200 +RJU C5 C8 SINGLE n 1.512 0.0200 1.512 0.0200 +RJU C5 N2 SINGLE n 1.504 0.0200 1.504 0.0200 +RJU C6 O2 SINGLE n 1.421 0.0200 1.421 0.0200 +RJU C7 O1 SINGLE n 1.421 0.0200 1.421 0.0200 +RJU C8 O15 SINGLE n 1.421 0.0200 1.421 0.0200 +RJU C2 H1 SINGLE n 1.092 0.0100 0.978 0.0200 +RJU C2 H2 SINGLE n 1.092 0.0100 0.978 0.0200 +RJU C3 H3 SINGLE n 1.092 0.0100 0.978 0.0200 +RJU C3 H4 SINGLE n 1.092 0.0100 0.978 0.0200 +RJU C4 H5 SINGLE n 1.092 0.0100 0.978 0.0200 +RJU C4 H6 SINGLE n 1.092 0.0100 0.978 0.0200 +RJU C6 H7 SINGLE n 1.092 0.0100 0.978 0.0200 +RJU C6 H8 SINGLE n 1.092 0.0100 0.978 0.0200 +RJU C7 H9 SINGLE n 1.092 0.0100 0.978 0.0200 +RJU C7 H10 SINGLE n 1.092 0.0100 0.978 0.0200 +RJU C8 H11 SINGLE n 1.092 0.0100 0.978 0.0200 +RJU C8 H12 SINGLE n 1.092 0.0100 0.978 0.0200 +RJU N1 H13 SINGLE n 1.018 0.0520 0.886 0.0200 +RJU N1 H14 SINGLE n 1.018 0.0520 0.886 0.0200 +RJU N2 H16 SINGLE n 1.018 0.0520 0.886 0.0200 +RJU N2 H17 SINGLE n 1.018 0.0520 0.886 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RJU MN1 O1 C7 109.47 5.0 +RJU MN1 O1 MO2 109.47 5.0 +RJU MN1 O1 MO3 109.47 5.0 +RJU MN1 O15 C8 109.47 5.0 +RJU MN1 O15 MO6 109.47 5.0 +RJU MN1 O15 MO5 109.47 5.0 +RJU MN1 O16 C4 109.47 5.0 +RJU MN1 O16 MO4 109.47 5.0 +RJU MN1 O16 MO6 109.47 5.0 +RJU MN1 O2 C6 109.47 5.0 +RJU MN1 O2 MO1 109.47 5.0 +RJU MN1 O2 MO4 109.47 5.0 +RJU MN1 O3 C2 109.47 5.0 +RJU MN1 O3 MO1 109.47 5.0 +RJU MN1 O3 MO3 109.47 5.0 +RJU MN1 O4 C3 109.47 5.0 +RJU MN1 O4 MO2 109.47 5.0 +RJU MN1 O4 MO5 109.47 5.0 +RJU MO2 O1 C7 109.47 5.0 +RJU MO2 O1 MO3 109.47 5.0 +RJU MO2 O10 MO5 109.47 5.0 +RJU MO2 O4 C3 109.47 5.0 +RJU MO2 O4 MO5 109.47 5.0 +RJU MO2 O8 MO3 109.47 5.0 +RJU MO3 O1 C7 109.47 5.0 +RJU MO3 O3 C2 109.47 5.0 +RJU MO3 O3 MO1 109.47 5.0 +RJU MO3 O6 MO1 109.47 5.0 +RJU MO5 O20 MO6 109.47 5.0 +RJU MO5 O4 C3 109.47 5.0 +RJU MO5 O15 C8 109.47 5.0 +RJU MO5 O15 MO6 109.47 5.0 +RJU MO1 O2 C6 109.47 5.0 +RJU MO1 O2 MO4 109.47 5.0 +RJU MO1 O3 C2 109.47 5.0 +RJU MO1 O9 MO4 109.47 5.0 +RJU MO6 O15 C8 109.47 5.0 +RJU MO6 O16 C4 109.47 5.0 +RJU MO6 O16 MO4 109.47 5.0 +RJU MO6 O18 MO4 109.47 5.0 +RJU MO4 O16 C4 109.47 5.0 +RJU MO4 O2 C6 109.47 5.0 +RJU C2 C1 C3 109.500 3.00 +RJU C2 C1 C4 109.500 3.00 +RJU C2 C1 N1 107.277 1.50 +RJU C3 C1 C4 109.500 3.00 +RJU C3 C1 N1 107.277 1.50 +RJU C4 C1 N1 107.277 1.50 +RJU C1 C2 O3 110.075 3.00 +RJU C1 C2 H1 109.546 1.50 +RJU C1 C2 H2 109.546 1.50 +RJU O3 C2 H1 109.206 3.00 +RJU O3 C2 H2 109.206 3.00 +RJU H1 C2 H2 108.532 3.00 +RJU C1 C3 O4 110.075 3.00 +RJU C1 C3 H3 109.546 1.50 +RJU C1 C3 H4 109.546 1.50 +RJU O4 C3 H3 109.206 3.00 +RJU O4 C3 H4 109.206 3.00 +RJU H3 C3 H4 108.532 3.00 +RJU C1 C4 O16 110.075 3.00 +RJU C1 C4 H5 109.546 1.50 +RJU C1 C4 H6 109.546 1.50 +RJU O16 C4 H5 109.206 3.00 +RJU O16 C4 H6 109.206 3.00 +RJU H5 C4 H6 108.532 3.00 +RJU C6 C5 C7 109.500 3.00 +RJU C6 C5 C8 109.500 3.00 +RJU C6 C5 N2 107.277 1.50 +RJU C7 C5 C8 109.500 3.00 +RJU C7 C5 N2 107.277 1.50 +RJU C8 C5 N2 107.277 1.50 +RJU C5 C6 O2 110.075 3.00 +RJU C5 C6 H7 109.546 1.50 +RJU C5 C6 H8 109.546 1.50 +RJU O2 C6 H7 109.206 3.00 +RJU O2 C6 H8 109.206 3.00 +RJU H7 C6 H8 108.532 3.00 +RJU C5 C7 O1 110.075 3.00 +RJU C5 C7 H9 109.546 1.50 +RJU C5 C7 H10 109.546 1.50 +RJU O1 C7 H9 109.206 3.00 +RJU O1 C7 H10 109.206 3.00 +RJU H9 C7 H10 108.532 3.00 +RJU C5 C8 O15 110.075 3.00 +RJU C5 C8 H11 109.546 1.50 +RJU C5 C8 H12 109.546 1.50 +RJU O15 C8 H11 109.206 3.00 +RJU O15 C8 H12 109.206 3.00 +RJU H11 C8 H12 108.532 3.00 +RJU C1 N1 H13 109.745 3.00 +RJU C1 N1 H14 109.745 3.00 +RJU H13 N1 H14 107.486 3.00 +RJU C5 N2 H16 109.745 3.00 +RJU C5 N2 H17 109.745 3.00 +RJU H16 N2 H17 107.486 3.00 +RJU O16 MN1 O3 90.01 6.53 +RJU O16 MN1 O4 90.01 6.53 +RJU O16 MN1 O15 90.01 6.53 +RJU O16 MN1 O1 180.0 10.15 +RJU O16 MN1 O2 90.01 6.53 +RJU O3 MN1 O4 90.01 6.53 +RJU O3 MN1 O15 180.0 10.15 +RJU O3 MN1 O1 90.01 6.53 +RJU O3 MN1 O2 90.01 6.53 +RJU O4 MN1 O15 90.01 6.53 +RJU O4 MN1 O1 90.01 6.53 +RJU O4 MN1 O2 180.0 10.15 +RJU O15 MN1 O1 90.01 6.53 +RJU O15 MN1 O2 90.01 6.53 +RJU O1 MN1 O2 90.01 6.53 +RJU O3 MO1 O9 89.16 11.0 +RJU O3 MO1 O12 89.16 11.0 +RJU O3 MO1 O2 89.16 11.0 +RJU O3 MO1 O6 89.16 11.0 +RJU O3 MO1 O5 159.78 8.56 +RJU O9 MO1 O12 89.16 11.0 +RJU O9 MO1 O2 89.16 11.0 +RJU O9 MO1 O6 159.72 8.42 +RJU O9 MO1 O5 89.16 11.0 +RJU O12 MO1 O2 159.72 8.42 +RJU O12 MO1 O6 89.16 11.0 +RJU O12 MO1 O5 89.16 11.0 +RJU O2 MO1 O6 89.16 11.0 +RJU O2 MO1 O5 89.16 11.0 +RJU O6 MO1 O5 89.16 11.0 +RJU O7 MO2 O4 89.15 11.04 +RJU O7 MO2 O13 89.15 11.04 +RJU O7 MO2 O1 159.68 8.6 +RJU O7 MO2 O8 89.15 11.04 +RJU O7 MO2 O10 89.15 11.04 +RJU O4 MO2 O13 159.68 8.6 +RJU O4 MO2 O1 89.15 11.04 +RJU O4 MO2 O8 89.15 11.04 +RJU O4 MO2 O10 89.15 11.04 +RJU O13 MO2 O1 89.15 11.04 +RJU O13 MO2 O8 89.15 11.04 +RJU O13 MO2 O10 89.15 11.04 +RJU O1 MO2 O8 89.15 11.04 +RJU O1 MO2 O10 89.15 11.04 +RJU O8 MO2 O10 159.68 8.6 +RJU O3 MO3 O11 89.17 10.97 +RJU O3 MO3 O1 89.17 10.97 +RJU O3 MO3 O14 159.89 8.69 +RJU O3 MO3 O6 89.17 10.97 +RJU O3 MO3 O8 89.17 10.97 +RJU O11 MO3 O1 159.83 8.54 +RJU O11 MO3 O14 89.17 10.97 +RJU O11 MO3 O6 89.17 10.97 +RJU O11 MO3 O8 89.17 10.97 +RJU O1 MO3 O14 89.17 10.97 +RJU O1 MO3 O6 89.17 10.97 +RJU O1 MO3 O8 89.17 10.97 +RJU O14 MO3 O6 89.17 10.97 +RJU O14 MO3 O8 89.17 10.97 +RJU O6 MO3 O8 159.89 8.69 +RJU O16 MO4 O22 89.15 11.0 +RJU O16 MO4 O9 89.15 11.0 +RJU O16 MO4 O18 89.15 11.0 +RJU O16 MO4 O2 89.15 11.0 +RJU O16 MO4 O17 159.71 8.41 +RJU O22 MO4 O9 89.15 11.0 +RJU O22 MO4 O18 89.15 11.0 +RJU O22 MO4 O2 159.77 8.55 +RJU O22 MO4 O17 89.15 11.0 +RJU O9 MO4 O18 159.77 8.55 +RJU O9 MO4 O2 89.15 11.0 +RJU O9 MO4 O17 89.15 11.0 +RJU O18 MO4 O2 89.15 11.0 +RJU O18 MO4 O17 89.15 11.0 +RJU O2 MO4 O17 89.15 11.0 +RJU O4 MO5 O15 89.15 11.01 +RJU O4 MO5 O19 89.15 11.01 +RJU O4 MO5 O20 89.15 11.01 +RJU O4 MO5 O23 159.73 8.54 +RJU O4 MO5 O10 89.15 11.01 +RJU O15 MO5 O19 159.73 8.54 +RJU O15 MO5 O20 89.15 11.01 +RJU O15 MO5 O23 89.15 11.01 +RJU O15 MO5 O10 89.15 11.01 +RJU O19 MO5 O20 89.15 11.01 +RJU O19 MO5 O23 89.15 11.01 +RJU O19 MO5 O10 89.15 11.01 +RJU O20 MO5 O23 89.15 11.01 +RJU O20 MO5 O10 159.73 8.54 +RJU O23 MO5 O10 89.15 11.01 +RJU O16 MO6 O15 89.15 11.01 +RJU O16 MO6 O20 89.15 11.01 +RJU O16 MO6 O24 159.73 8.54 +RJU O16 MO6 O18 89.15 11.01 +RJU O16 MO6 O21 89.15 11.01 +RJU O15 MO6 O20 89.15 11.01 +RJU O15 MO6 O24 89.15 11.01 +RJU O15 MO6 O18 89.15 11.01 +RJU O15 MO6 O21 159.73 8.54 +RJU O20 MO6 O24 89.15 11.01 +RJU O20 MO6 O18 159.73 8.54 +RJU O20 MO6 O21 89.15 11.01 +RJU O24 MO6 O18 89.15 11.01 +RJU O24 MO6 O21 89.15 11.01 +RJU O18 MO6 O21 89.15 11.01 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +RJU sp3_sp3_1 C3 C1 C2 O3 60.000 10.0 3 +RJU sp3_sp3_2 C2 C1 C3 O4 180.000 10.0 3 +RJU sp3_sp3_3 C2 C1 C4 O16 60.000 10.0 3 +RJU sp3_sp3_4 C2 C1 N1 H13 60.000 10.0 3 +RJU sp3_sp3_5 C7 C5 C6 O2 60.000 10.0 3 +RJU sp3_sp3_6 C6 C5 C7 O1 180.000 10.0 3 +RJU sp3_sp3_7 C6 C5 C8 O15 60.000 10.0 3 +RJU sp3_sp3_8 C6 C5 N2 H16 60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +RJU chir_1 C1 N1 C2 C3 both +RJU chir_2 C5 N2 C6 C7 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RJU acedrg 311 'dictionary generator' +RJU 'acedrg_database' 12 'data source' +RJU rdkit 2019.09.1 'Chemoinformatics tool' +RJU servalcat 0.4.93 'optimization tool' +RJU metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RKF.cif b/r/RKF.cif new file mode 100644 index 000000000..ce04cd96f --- /dev/null +++ b/r/RKF.cif @@ -0,0 +1,732 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RKF RKF . NON-POLYMER 72 52 . + +data_comp_RKF +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RKF RU RU RU RU 0.00 -0.989 -15.949 -0.591 +RKF F2 F2 F F 0 6.997 -20.031 -7.199 +RKF C17 C17 C CR6 0 6.363 -19.184 -6.364 +RKF C18 C18 C CR6 0 6.998 -17.969 -6.066 +RKF F1 F1 F F 0 8.197 -17.735 -6.637 +RKF C14 C14 C CR16 0 6.441 -17.057 -5.239 +RKF C13 C13 C CR66 0 5.174 -17.349 -4.661 +RKF N4 N4 N NRD6 0 4.603 -16.444 -3.831 +RKF C7 C7 C CR66 0 3.418 -16.759 -3.314 +RKF C8 C8 C CR66 0 2.772 -15.804 -2.414 +RKF C9 C9 C CR16 0 3.363 -14.577 -2.085 +RKF C11 C11 C CR16 0 2.709 -13.724 -1.237 +RKF C12 C12 C CR16 0 1.464 -14.108 -0.722 +RKF C10 C10 C CR66 0 1.511 -16.103 -1.844 +RKF N1 N1 N NRD6 1 0.867 -15.255 -1.009 +RKF C16 C16 C CR16 0 5.161 -19.508 -5.839 +RKF C15 C15 C CR66 0 4.530 -18.581 -4.962 +RKF N3 N3 N NRD6 0 3.325 -18.891 -4.430 +RKF C6 C6 C CR66 0 2.772 -17.995 -3.616 +RKF C5 C5 C CR66 0 1.469 -18.297 -3.024 +RKF C1 C1 C CR66 0 0.850 -17.368 -2.154 +RKF C4 C4 C CR16 0 0.794 -19.496 -3.289 +RKF C3 C3 C CR16 0 -0.423 -19.722 -2.705 +RKF C2 C2 C CR16 0 -0.957 -18.743 -1.856 +RKF N2 N2 N NRD6 1 -0.355 -17.595 -1.582 +RKF N12 N12 N NRD6 1 -2.885 -16.698 -0.309 +RKF C36 C36 C CR66 0 -3.631 -16.340 -1.383 +RKF C38 C38 C CR16 0 -3.473 -17.422 0.633 +RKF N5 N5 N NRD6 1 -0.338 -16.674 1.221 +RKF C20 C20 C CR16 0 0.226 -17.802 1.628 +RKF C21 C21 C CR16 0 0.562 -18.015 2.970 +RKF N6 N6 N NRD6 0 0.340 -17.115 3.901 +RKF C19 C19 C CR66 0 -0.582 -15.722 2.154 +RKF C22 C22 C CR66 0 -0.243 -15.935 3.518 +RKF C23 C23 C CR16 0 -0.514 -14.911 4.477 +RKF C24 C24 C CR16 0 -1.085 -13.747 4.112 +RKF C25 C25 C CR66 0 -1.443 -13.491 2.753 +RKF N7 N7 N NRD6 0 -2.024 -12.303 2.395 +RKF C27 C27 C CR16 0 -2.328 -12.131 1.128 +RKF C28 C28 C CR16 0 -2.079 -13.110 0.159 +RKF C26 C26 C CR66 0 -1.191 -14.483 1.766 +RKF N8 N8 N NRD6 1 -1.518 -14.270 0.469 +RKF N9 N9 N NRD6 1 -1.745 -15.180 -2.342 +RKF C29 C29 C CR66 0 -3.043 -15.557 -2.430 +RKF C30 C30 C CR16 0 -1.246 -14.456 -3.334 +RKF C31 C31 C CR16 0 -2.023 -14.090 -4.440 +RKF N10 N10 N NRD6 0 -3.284 -14.438 -4.560 +RKF C32 C32 C CR66 0 -3.834 -15.186 -3.552 +RKF C33 C33 C CR16 0 -5.200 -15.601 -3.614 +RKF C34 C34 C CR16 0 -5.752 -16.336 -2.631 +RKF C35 C35 C CR66 0 -4.994 -16.730 -1.486 +RKF N11 N11 N NRD6 0 -5.568 -17.479 -0.491 +RKF C37 C37 C CR16 0 -4.815 -17.808 0.534 +RKF H1 H1 H H 0 6.878 -16.247 -5.050 +RKF H2 H2 H H 0 4.202 -14.336 -2.440 +RKF H3 H3 H H 0 3.087 -12.895 -1.002 +RKF H4 H4 H H 0 1.022 -13.514 -0.140 +RKF H5 H5 H H 0 4.748 -20.326 -6.048 +RKF H6 H6 H H 0 1.169 -20.144 -3.861 +RKF H7 H7 H H 0 -0.895 -20.520 -2.868 +RKF H8 H8 H H 0 -1.794 -18.908 -1.460 +RKF H9 H9 H H 0 -2.970 -17.685 1.396 +RKF H10 H10 H H 0 0.408 -18.485 0.991 +RKF H11 H11 H H 0 0.965 -18.839 3.219 +RKF H12 H12 H H 0 -0.288 -15.053 5.381 +RKF H13 H13 H H 0 -1.253 -13.088 4.766 +RKF H14 H14 H H 0 -2.732 -11.312 0.862 +RKF H15 H15 H H 0 -2.317 -12.938 -0.746 +RKF H16 H16 H H 0 -0.337 -14.180 -3.294 +RKF H17 H17 H H 0 -1.624 -13.571 -5.130 +RKF H18 H18 H H 0 -5.724 -15.354 -4.359 +RKF H19 H19 H H 0 -6.656 -16.596 -2.698 +RKF H20 H20 H H 0 -5.197 -18.327 1.233 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RKF F2 F(C[6a]C[6a]2) +RKF C17 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]F)(F){1|C<3>,1|H<1>,1|N<2>} +RKF C18 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]F)(F){1|C<3>,1|H<1>,1|N<2>} +RKF F1 F(C[6a]C[6a]2) +RKF C14 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]F)(H){1|F<1>,1|N<2>,2|C<3>} +RKF C13 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|F<1>,1|H<1>,3|C<3>} +RKF N4 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +RKF C7 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +RKF C8 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +RKF C9 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +RKF C11 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RKF C12 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RKF C10 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +RKF N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RKF C16 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]F)(H){1|F<1>,1|N<2>,2|C<3>} +RKF C15 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|F<1>,1|H<1>,3|C<3>} +RKF N3 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +RKF C6 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +RKF C5 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +RKF C1 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +RKF C4 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +RKF C3 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RKF C2 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RKF N2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RKF N12 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +RKF C36 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +RKF C38 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKF N5 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +RKF C20 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKF C21 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKF N6 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RKF C19 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +RKF C22 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +RKF C23 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +RKF C24 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +RKF C25 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +RKF N7 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RKF C27 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKF C28 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKF C26 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +RKF N8 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +RKF N9 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +RKF C29 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +RKF C30 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKF C31 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKF N10 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RKF C32 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +RKF C33 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +RKF C34 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +RKF C35 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +RKF N11 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RKF C37 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKF H1 H(C[6a]C[6a,6a]C[6a]) +RKF H2 H(C[6a]C[6a,6a]C[6a]) +RKF H3 H(C[6a]C[6a]2) +RKF H4 H(C[6a]C[6a]N[6a]) +RKF H5 H(C[6a]C[6a,6a]C[6a]) +RKF H6 H(C[6a]C[6a,6a]C[6a]) +RKF H7 H(C[6a]C[6a]2) +RKF H8 H(C[6a]C[6a]N[6a]) +RKF H9 H(C[6a]C[6a]N[6a]) +RKF H10 H(C[6a]C[6a]N[6a]) +RKF H11 H(C[6a]C[6a]N[6a]) +RKF H12 H(C[6a]C[6a,6a]C[6a]) +RKF H13 H(C[6a]C[6a,6a]C[6a]) +RKF H14 H(C[6a]C[6a]N[6a]) +RKF H15 H(C[6a]C[6a]N[6a]) +RKF H16 H(C[6a]C[6a]N[6a]) +RKF H17 H(C[6a]C[6a]N[6a]) +RKF H18 H(C[6a]C[6a,6a]C[6a]) +RKF H19 H(C[6a]C[6a,6a]C[6a]) +RKF H20 H(C[6a]C[6a]N[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RKF N9 RU SINGLE n 2.07 0.06 2.07 0.06 +RKF N2 RU SINGLE n 2.07 0.06 2.07 0.06 +RKF N1 RU SINGLE n 2.07 0.06 2.07 0.06 +RKF RU N12 SINGLE n 2.07 0.06 2.07 0.06 +RKF RU N8 SINGLE n 2.07 0.06 2.07 0.06 +RKF RU N5 SINGLE n 2.07 0.06 2.07 0.06 +RKF F2 C17 SINGLE n 1.348 0.0100 1.348 0.0100 +RKF C18 F1 SINGLE n 1.348 0.0100 1.348 0.0100 +RKF C17 C18 DOUBLE y 1.403 0.0100 1.403 0.0100 +RKF C17 C16 SINGLE y 1.351 0.0100 1.351 0.0100 +RKF C18 C14 SINGLE y 1.351 0.0100 1.351 0.0100 +RKF C16 C15 DOUBLE y 1.423 0.0100 1.423 0.0100 +RKF C14 C13 DOUBLE y 1.423 0.0100 1.423 0.0100 +RKF C13 C15 SINGLE y 1.424 0.0100 1.424 0.0100 +RKF C15 N3 SINGLE y 1.355 0.0100 1.355 0.0100 +RKF C13 N4 SINGLE y 1.355 0.0100 1.355 0.0100 +RKF C31 N10 DOUBLE y 1.312 0.0100 1.312 0.0100 +RKF N10 C32 SINGLE y 1.370 0.0100 1.370 0.0100 +RKF N3 C6 DOUBLE y 1.329 0.0100 1.329 0.0100 +RKF C30 C31 SINGLE y 1.397 0.0157 1.397 0.0157 +RKF N4 C7 DOUBLE y 1.329 0.0100 1.329 0.0100 +RKF C32 C33 SINGLE y 1.427 0.0100 1.427 0.0100 +RKF C33 C34 DOUBLE y 1.343 0.0100 1.343 0.0100 +RKF C7 C6 SINGLE y 1.425 0.0100 1.425 0.0100 +RKF C6 C5 SINGLE y 1.460 0.0100 1.460 0.0100 +RKF C29 C32 DOUBLE y 1.433 0.0200 1.433 0.0200 +RKF C7 C8 SINGLE y 1.460 0.0100 1.460 0.0100 +RKF N9 C30 DOUBLE y 1.326 0.0100 1.326 0.0100 +RKF C5 C4 DOUBLE y 1.398 0.0100 1.398 0.0100 +RKF C4 C3 SINGLE y 1.369 0.0100 1.369 0.0100 +RKF C5 C1 SINGLE y 1.416 0.0200 1.416 0.0200 +RKF C34 C35 SINGLE y 1.427 0.0100 1.427 0.0100 +RKF C3 C2 DOUBLE y 1.402 0.0103 1.402 0.0103 +RKF C8 C9 DOUBLE y 1.398 0.0100 1.398 0.0100 +RKF C8 C10 SINGLE y 1.416 0.0200 1.416 0.0200 +RKF N9 C29 SINGLE y 1.357 0.0106 1.357 0.0106 +RKF C36 C29 SINGLE y 1.446 0.0200 1.446 0.0200 +RKF C9 C11 SINGLE y 1.369 0.0100 1.369 0.0100 +RKF C10 C1 SINGLE y 1.452 0.0200 1.452 0.0200 +RKF C1 N2 DOUBLE y 1.352 0.0100 1.352 0.0100 +RKF C10 N1 DOUBLE y 1.352 0.0100 1.352 0.0100 +RKF C2 N2 SINGLE y 1.325 0.0104 1.325 0.0104 +RKF C36 C35 SINGLE y 1.433 0.0200 1.433 0.0200 +RKF C35 N11 DOUBLE y 1.370 0.0100 1.370 0.0100 +RKF N12 C36 DOUBLE y 1.357 0.0106 1.357 0.0106 +RKF C11 C12 DOUBLE y 1.402 0.0103 1.402 0.0103 +RKF C12 N1 SINGLE y 1.325 0.0104 1.325 0.0104 +RKF N11 C37 SINGLE y 1.312 0.0100 1.312 0.0100 +RKF N12 C38 SINGLE y 1.326 0.0100 1.326 0.0100 +RKF C28 N8 DOUBLE y 1.326 0.0100 1.326 0.0100 +RKF C27 C28 SINGLE y 1.397 0.0157 1.397 0.0157 +RKF C26 N8 SINGLE y 1.357 0.0106 1.357 0.0106 +RKF C38 C37 DOUBLE y 1.397 0.0157 1.397 0.0157 +RKF N7 C27 DOUBLE y 1.312 0.0100 1.312 0.0100 +RKF N5 C20 DOUBLE y 1.326 0.0100 1.326 0.0100 +RKF N5 C19 SINGLE y 1.357 0.0106 1.357 0.0106 +RKF C20 C21 SINGLE y 1.397 0.0157 1.397 0.0157 +RKF C19 C26 DOUBLE y 1.446 0.0200 1.446 0.0200 +RKF C25 C26 SINGLE y 1.433 0.0200 1.433 0.0200 +RKF C19 C22 SINGLE y 1.433 0.0200 1.433 0.0200 +RKF C25 N7 SINGLE y 1.370 0.0100 1.370 0.0100 +RKF C24 C25 DOUBLE y 1.427 0.0100 1.427 0.0100 +RKF C21 N6 DOUBLE y 1.312 0.0100 1.312 0.0100 +RKF N6 C22 SINGLE y 1.370 0.0100 1.370 0.0100 +RKF C22 C23 DOUBLE y 1.427 0.0100 1.427 0.0100 +RKF C23 C24 SINGLE y 1.343 0.0100 1.343 0.0100 +RKF C14 H1 SINGLE n 1.085 0.0150 0.940 0.0125 +RKF C9 H2 SINGLE n 1.085 0.0150 0.943 0.0165 +RKF C11 H3 SINGLE n 1.085 0.0150 0.941 0.0183 +RKF C12 H4 SINGLE n 1.085 0.0150 0.942 0.0200 +RKF C16 H5 SINGLE n 1.085 0.0150 0.940 0.0125 +RKF C4 H6 SINGLE n 1.085 0.0150 0.943 0.0165 +RKF C3 H7 SINGLE n 1.085 0.0150 0.941 0.0183 +RKF C2 H8 SINGLE n 1.085 0.0150 0.942 0.0200 +RKF C38 H9 SINGLE n 1.085 0.0150 0.951 0.0200 +RKF C20 H10 SINGLE n 1.085 0.0150 0.951 0.0200 +RKF C21 H11 SINGLE n 1.085 0.0150 0.951 0.0200 +RKF C23 H12 SINGLE n 1.085 0.0150 0.943 0.0165 +RKF C24 H13 SINGLE n 1.085 0.0150 0.943 0.0165 +RKF C27 H14 SINGLE n 1.085 0.0150 0.951 0.0200 +RKF C28 H15 SINGLE n 1.085 0.0150 0.951 0.0200 +RKF C30 H16 SINGLE n 1.085 0.0150 0.951 0.0200 +RKF C31 H17 SINGLE n 1.085 0.0150 0.951 0.0200 +RKF C33 H18 SINGLE n 1.085 0.0150 0.943 0.0165 +RKF C34 H19 SINGLE n 1.085 0.0150 0.943 0.0165 +RKF C37 H20 SINGLE n 1.085 0.0150 0.951 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RKF RU N9 C30 121.1445 5.0 +RKF RU N9 C29 121.1445 5.0 +RKF RU N2 C1 121.4075 5.0 +RKF RU N2 C2 121.4075 5.0 +RKF RU N1 C10 121.4075 5.0 +RKF RU N1 C12 121.4075 5.0 +RKF RU N12 C36 121.1445 5.0 +RKF RU N12 C38 121.1445 5.0 +RKF RU N8 C28 121.1445 5.0 +RKF RU N8 C26 121.1445 5.0 +RKF RU N5 C20 121.1445 5.0 +RKF RU N5 C19 121.1445 5.0 +RKF F2 C17 C18 117.591 1.50 +RKF F2 C17 C16 120.626 1.50 +RKF C18 C17 C16 121.784 1.50 +RKF F1 C18 C17 117.591 1.50 +RKF F1 C18 C14 120.626 1.50 +RKF C17 C18 C14 121.784 1.50 +RKF C18 C14 C13 118.581 1.50 +RKF C18 C14 H1 120.793 1.50 +RKF C13 C14 H1 120.622 1.50 +RKF C14 C13 C15 119.639 1.50 +RKF C14 C13 N4 118.967 1.50 +RKF C15 C13 N4 121.394 1.50 +RKF C13 N4 C7 116.796 1.50 +RKF N4 C7 C6 121.811 1.50 +RKF N4 C7 C8 118.567 1.50 +RKF C6 C7 C8 119.623 1.50 +RKF C7 C8 C9 121.337 1.50 +RKF C7 C8 C10 120.424 1.50 +RKF C9 C8 C10 118.239 1.50 +RKF C8 C9 C11 119.240 1.50 +RKF C8 C9 H2 120.369 1.50 +RKF C11 C9 H2 120.391 1.50 +RKF C9 C11 C12 118.678 1.50 +RKF C9 C11 H3 120.850 1.50 +RKF C12 C11 H3 120.472 1.50 +RKF C11 C12 N1 124.071 1.50 +RKF C11 C12 H4 118.169 1.50 +RKF N1 C12 H4 117.760 1.50 +RKF C8 C10 C1 119.954 1.50 +RKF C8 C10 N1 122.586 1.50 +RKF C1 C10 N1 117.460 1.50 +RKF C10 N1 C12 117.185 1.50 +RKF C17 C16 C15 118.581 1.50 +RKF C17 C16 H5 120.793 1.50 +RKF C15 C16 H5 120.622 1.50 +RKF C16 C15 C13 119.639 1.50 +RKF C16 C15 N3 118.967 1.50 +RKF C13 C15 N3 121.394 1.50 +RKF C15 N3 C6 116.796 1.50 +RKF N3 C6 C7 121.811 1.50 +RKF N3 C6 C5 118.567 1.50 +RKF C7 C6 C5 119.623 1.50 +RKF C6 C5 C4 121.337 1.50 +RKF C6 C5 C1 120.424 1.50 +RKF C4 C5 C1 118.239 1.50 +RKF C5 C1 C10 119.954 1.50 +RKF C5 C1 N2 122.586 1.50 +RKF C10 C1 N2 117.460 1.50 +RKF C5 C4 C3 119.240 1.50 +RKF C5 C4 H6 120.369 1.50 +RKF C3 C4 H6 120.391 1.50 +RKF C4 C3 C2 118.678 1.50 +RKF C4 C3 H7 120.850 1.50 +RKF C2 C3 H7 120.472 1.50 +RKF C3 C2 N2 124.071 1.50 +RKF C3 C2 H8 118.169 1.50 +RKF N2 C2 H8 117.760 1.50 +RKF C1 N2 C2 117.185 1.50 +RKF C36 N12 C38 117.711 1.50 +RKF C29 C36 C35 119.877 1.50 +RKF C29 C36 N12 119.908 1.50 +RKF C35 C36 N12 120.215 1.50 +RKF N12 C38 C37 122.153 1.50 +RKF N12 C38 H9 118.851 3.00 +RKF C37 C38 H9 118.996 2.52 +RKF C20 N5 C19 117.711 1.50 +RKF N5 C20 C21 122.153 1.50 +RKF N5 C20 H10 118.851 3.00 +RKF C21 C20 H10 118.996 2.52 +RKF C20 C21 N6 122.209 1.50 +RKF C20 C21 H11 119.032 2.52 +RKF N6 C21 H11 118.759 1.50 +RKF C21 N6 C22 117.496 1.50 +RKF N5 C19 C26 119.908 1.50 +RKF N5 C19 C22 120.215 1.50 +RKF C26 C19 C22 119.877 1.50 +RKF C19 C22 N6 120.215 1.50 +RKF C19 C22 C23 119.625 1.50 +RKF N6 C22 C23 120.160 1.50 +RKF C22 C23 C24 120.498 1.50 +RKF C22 C23 H12 119.696 1.50 +RKF C24 C23 H12 119.806 1.50 +RKF C25 C24 C23 120.498 1.50 +RKF C25 C24 H13 119.696 1.50 +RKF C23 C24 H13 119.806 1.50 +RKF C26 C25 N7 120.215 1.50 +RKF C26 C25 C24 119.625 1.50 +RKF N7 C25 C24 120.160 1.50 +RKF C27 N7 C25 117.496 1.50 +RKF C28 C27 N7 122.209 1.50 +RKF C28 C27 H14 119.032 2.52 +RKF N7 C27 H14 118.759 1.50 +RKF N8 C28 C27 122.153 1.50 +RKF N8 C28 H15 118.851 3.00 +RKF C27 C28 H15 118.996 2.52 +RKF N8 C26 C19 119.908 1.50 +RKF N8 C26 C25 120.215 1.50 +RKF C19 C26 C25 119.877 1.50 +RKF C28 N8 C26 117.711 1.50 +RKF C30 N9 C29 117.711 1.50 +RKF C32 C29 N9 120.215 1.50 +RKF C32 C29 C36 119.877 1.50 +RKF N9 C29 C36 119.908 1.50 +RKF C31 C30 N9 122.153 1.50 +RKF C31 C30 H16 118.996 2.52 +RKF N9 C30 H16 118.851 3.00 +RKF N10 C31 C30 122.209 1.50 +RKF N10 C31 H17 118.759 1.50 +RKF C30 C31 H17 119.032 2.52 +RKF C31 N10 C32 117.496 1.50 +RKF N10 C32 C33 120.160 1.50 +RKF N10 C32 C29 120.215 1.50 +RKF C33 C32 C29 119.625 1.50 +RKF C32 C33 C34 120.498 1.50 +RKF C32 C33 H18 119.696 1.50 +RKF C34 C33 H18 119.806 1.50 +RKF C33 C34 C35 120.498 1.50 +RKF C33 C34 H19 119.806 1.50 +RKF C35 C34 H19 119.696 1.50 +RKF C34 C35 C36 119.625 1.50 +RKF C34 C35 N11 120.160 1.50 +RKF C36 C35 N11 120.215 1.50 +RKF C35 N11 C37 117.496 1.50 +RKF N11 C37 C38 122.209 1.50 +RKF N11 C37 H20 118.759 1.50 +RKF C38 C37 H20 119.032 2.52 +RKF N9 RU N2 90.0 2.69 +RKF N9 RU N1 90.0 2.69 +RKF N9 RU N12 90.0 2.69 +RKF N9 RU N8 90.0 2.69 +RKF N9 RU N5 180.0 3.12 +RKF N2 RU N1 90.0 2.69 +RKF N2 RU N12 90.0 2.69 +RKF N2 RU N8 180.0 3.12 +RKF N2 RU N5 90.0 2.69 +RKF N1 RU N12 180.0 3.12 +RKF N1 RU N8 90.0 2.69 +RKF N1 RU N5 90.0 2.69 +RKF N12 RU N8 90.0 2.69 +RKF N12 RU N5 90.0 2.69 +RKF N8 RU N5 90.0 2.69 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +RKF const_0 C9 C11 C12 N1 0.000 0.0 1 +RKF const_1 C11 C12 N1 C10 0.000 0.0 1 +RKF const_2 C8 C10 N1 C12 0.000 0.0 1 +RKF const_3 C5 C1 C10 C8 0.000 0.0 1 +RKF const_4 C13 C15 C16 C17 0.000 0.0 1 +RKF const_5 C16 C15 N3 C6 180.000 0.0 1 +RKF const_6 C7 C6 N3 C15 0.000 0.0 1 +RKF const_7 C4 C5 C6 N3 0.000 0.0 1 +RKF const_8 C10 C1 C5 C6 0.000 0.0 1 +RKF const_9 C3 C4 C5 C6 180.000 0.0 1 +RKF const_10 C5 C1 N2 C2 0.000 0.0 1 +RKF const_11 C15 C16 C17 F2 180.000 0.0 1 +RKF const_12 F2 C17 C18 F1 0.000 0.0 1 +RKF const_13 C2 C3 C4 C5 0.000 0.0 1 +RKF const_14 N2 C2 C3 C4 0.000 0.0 1 +RKF const_15 C3 C2 N2 C1 0.000 0.0 1 +RKF const_16 C29 C36 N12 C38 180.000 0.0 1 +RKF const_17 C37 C38 N12 C36 0.000 0.0 1 +RKF const_18 C32 C29 C36 C35 0.000 0.0 1 +RKF const_19 C34 C35 C36 C29 0.000 0.0 1 +RKF const_20 N11 C37 C38 N12 0.000 0.0 1 +RKF const_21 C21 C20 N5 C19 0.000 0.0 1 +RKF const_22 C26 C19 N5 C20 180.000 0.0 1 +RKF const_23 N5 C20 C21 N6 0.000 0.0 1 +RKF const_24 C20 C21 N6 C22 0.000 0.0 1 +RKF const_25 C13 C14 C18 F1 180.000 0.0 1 +RKF const_26 C19 C22 N6 C21 0.000 0.0 1 +RKF const_27 N5 C19 C22 N6 0.000 0.0 1 +RKF const_28 N5 C19 C26 N8 0.000 0.0 1 +RKF const_29 C19 C22 C23 C24 0.000 0.0 1 +RKF const_30 C22 C23 C24 C25 0.000 0.0 1 +RKF const_31 C23 C24 C25 C26 0.000 0.0 1 +RKF const_32 C26 C25 N7 C27 0.000 0.0 1 +RKF const_33 N7 C25 C26 N8 0.000 0.0 1 +RKF const_34 C28 C27 N7 C25 0.000 0.0 1 +RKF const_35 N7 C27 C28 N8 0.000 0.0 1 +RKF const_36 C27 C28 N8 C26 0.000 0.0 1 +RKF const_37 C19 C26 N8 C28 180.000 0.0 1 +RKF const_38 C32 C29 N9 C30 0.000 0.0 1 +RKF const_39 C31 C30 N9 C29 0.000 0.0 1 +RKF const_40 N9 C29 C32 N10 0.000 0.0 1 +RKF const_41 N9 C30 C31 N10 0.000 0.0 1 +RKF const_42 C30 C31 N10 C32 0.000 0.0 1 +RKF const_43 C33 C32 N10 C31 180.000 0.0 1 +RKF const_44 N10 C32 C33 C34 180.000 0.0 1 +RKF const_45 C32 C33 C34 C35 0.000 0.0 1 +RKF const_46 C33 C34 C35 C36 0.000 0.0 1 +RKF const_47 C34 C35 N11 C37 180.000 0.0 1 +RKF const_48 C15 C13 C14 C18 0.000 0.0 1 +RKF const_49 C38 C37 N11 C35 0.000 0.0 1 +RKF const_50 C14 C13 C15 C16 0.000 0.0 1 +RKF const_51 C14 C13 N4 C7 180.000 0.0 1 +RKF const_52 C6 C7 N4 C13 0.000 0.0 1 +RKF const_53 N3 C6 C7 N4 0.000 0.0 1 +RKF const_54 N4 C7 C8 C9 0.000 0.0 1 +RKF const_55 C1 C10 C8 C7 0.000 0.0 1 +RKF const_56 C7 C8 C9 C11 180.000 0.0 1 +RKF const_57 C12 C11 C9 C8 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +RKF plan-12 RU 0.060 +RKF plan-12 N9 0.060 +RKF plan-12 C30 0.060 +RKF plan-12 C29 0.060 +RKF plan-13 RU 0.060 +RKF plan-13 N2 0.060 +RKF plan-13 C1 0.060 +RKF plan-13 C2 0.060 +RKF plan-14 RU 0.060 +RKF plan-14 N1 0.060 +RKF plan-14 C10 0.060 +RKF plan-14 C12 0.060 +RKF plan-15 RU 0.060 +RKF plan-15 N12 0.060 +RKF plan-15 C36 0.060 +RKF plan-15 C38 0.060 +RKF plan-16 RU 0.060 +RKF plan-16 N8 0.060 +RKF plan-16 C28 0.060 +RKF plan-16 C26 0.060 +RKF plan-17 RU 0.060 +RKF plan-17 N5 0.060 +RKF plan-17 C20 0.060 +RKF plan-17 C19 0.060 +RKF plan-1 C1 0.020 +RKF plan-1 C10 0.020 +RKF plan-1 C11 0.020 +RKF plan-1 C12 0.020 +RKF plan-1 C7 0.020 +RKF plan-1 C8 0.020 +RKF plan-1 C9 0.020 +RKF plan-1 H2 0.020 +RKF plan-1 H3 0.020 +RKF plan-1 H4 0.020 +RKF plan-1 N1 0.020 +RKF plan-2 C1 0.020 +RKF plan-2 C10 0.020 +RKF plan-2 C4 0.020 +RKF plan-2 C5 0.020 +RKF plan-2 C6 0.020 +RKF plan-2 C7 0.020 +RKF plan-2 C8 0.020 +RKF plan-2 C9 0.020 +RKF plan-2 N1 0.020 +RKF plan-2 N2 0.020 +RKF plan-2 N3 0.020 +RKF plan-2 N4 0.020 +RKF plan-3 C13 0.020 +RKF plan-3 C14 0.020 +RKF plan-3 C15 0.020 +RKF plan-3 C16 0.020 +RKF plan-3 C17 0.020 +RKF plan-3 C18 0.020 +RKF plan-3 F1 0.020 +RKF plan-3 F2 0.020 +RKF plan-3 H1 0.020 +RKF plan-3 H5 0.020 +RKF plan-3 N3 0.020 +RKF plan-3 N4 0.020 +RKF plan-4 C13 0.020 +RKF plan-4 C14 0.020 +RKF plan-4 C15 0.020 +RKF plan-4 C16 0.020 +RKF plan-4 C5 0.020 +RKF plan-4 C6 0.020 +RKF plan-4 C7 0.020 +RKF plan-4 C8 0.020 +RKF plan-4 N3 0.020 +RKF plan-4 N4 0.020 +RKF plan-5 C1 0.020 +RKF plan-5 C10 0.020 +RKF plan-5 C2 0.020 +RKF plan-5 C3 0.020 +RKF plan-5 C4 0.020 +RKF plan-5 C5 0.020 +RKF plan-5 C6 0.020 +RKF plan-5 H6 0.020 +RKF plan-5 H7 0.020 +RKF plan-5 H8 0.020 +RKF plan-5 N2 0.020 +RKF plan-6 C29 0.020 +RKF plan-6 C34 0.020 +RKF plan-6 C35 0.020 +RKF plan-6 C36 0.020 +RKF plan-6 C37 0.020 +RKF plan-6 C38 0.020 +RKF plan-6 H20 0.020 +RKF plan-6 H9 0.020 +RKF plan-6 N11 0.020 +RKF plan-6 N12 0.020 +RKF plan-7 C29 0.020 +RKF plan-7 C32 0.020 +RKF plan-7 C33 0.020 +RKF plan-7 C34 0.020 +RKF plan-7 C35 0.020 +RKF plan-7 C36 0.020 +RKF plan-7 H18 0.020 +RKF plan-7 H19 0.020 +RKF plan-7 N10 0.020 +RKF plan-7 N11 0.020 +RKF plan-7 N12 0.020 +RKF plan-7 N9 0.020 +RKF plan-8 C19 0.020 +RKF plan-8 C20 0.020 +RKF plan-8 C21 0.020 +RKF plan-8 C22 0.020 +RKF plan-8 C23 0.020 +RKF plan-8 C26 0.020 +RKF plan-8 H10 0.020 +RKF plan-8 H11 0.020 +RKF plan-8 N5 0.020 +RKF plan-8 N6 0.020 +RKF plan-9 C19 0.020 +RKF plan-9 C22 0.020 +RKF plan-9 C23 0.020 +RKF plan-9 C24 0.020 +RKF plan-9 C25 0.020 +RKF plan-9 C26 0.020 +RKF plan-9 H12 0.020 +RKF plan-9 H13 0.020 +RKF plan-9 N5 0.020 +RKF plan-9 N6 0.020 +RKF plan-9 N7 0.020 +RKF plan-9 N8 0.020 +RKF plan-10 C19 0.020 +RKF plan-10 C24 0.020 +RKF plan-10 C25 0.020 +RKF plan-10 C26 0.020 +RKF plan-10 C27 0.020 +RKF plan-10 C28 0.020 +RKF plan-10 H14 0.020 +RKF plan-10 H15 0.020 +RKF plan-10 N7 0.020 +RKF plan-10 N8 0.020 +RKF plan-11 C29 0.020 +RKF plan-11 C30 0.020 +RKF plan-11 C31 0.020 +RKF plan-11 C32 0.020 +RKF plan-11 C33 0.020 +RKF plan-11 C36 0.020 +RKF plan-11 H16 0.020 +RKF plan-11 H17 0.020 +RKF plan-11 N10 0.020 +RKF plan-11 N9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RKF ring-1 C8 YES +RKF ring-1 C9 YES +RKF ring-1 C11 YES +RKF ring-1 C12 YES +RKF ring-1 C10 YES +RKF ring-1 N1 YES +RKF ring-2 C7 YES +RKF ring-2 C8 YES +RKF ring-2 C10 YES +RKF ring-2 C6 YES +RKF ring-2 C5 YES +RKF ring-2 C1 YES +RKF ring-3 C17 YES +RKF ring-3 C18 YES +RKF ring-3 C14 YES +RKF ring-3 C13 YES +RKF ring-3 C16 YES +RKF ring-3 C15 YES +RKF ring-4 C13 YES +RKF ring-4 N4 YES +RKF ring-4 C7 YES +RKF ring-4 C15 YES +RKF ring-4 N3 YES +RKF ring-4 C6 YES +RKF ring-5 C5 YES +RKF ring-5 C1 YES +RKF ring-5 C4 YES +RKF ring-5 C3 YES +RKF ring-5 C2 YES +RKF ring-5 N2 YES +RKF ring-6 N12 YES +RKF ring-6 C36 YES +RKF ring-6 C38 YES +RKF ring-6 C35 YES +RKF ring-6 N11 YES +RKF ring-6 C37 YES +RKF ring-7 C36 YES +RKF ring-7 C29 YES +RKF ring-7 C32 YES +RKF ring-7 C33 YES +RKF ring-7 C34 YES +RKF ring-7 C35 YES +RKF ring-8 N5 YES +RKF ring-8 C20 YES +RKF ring-8 C21 YES +RKF ring-8 N6 YES +RKF ring-8 C19 YES +RKF ring-8 C22 YES +RKF ring-9 C19 YES +RKF ring-9 C22 YES +RKF ring-9 C23 YES +RKF ring-9 C24 YES +RKF ring-9 C25 YES +RKF ring-9 C26 YES +RKF ring-10 C25 YES +RKF ring-10 N7 YES +RKF ring-10 C27 YES +RKF ring-10 C28 YES +RKF ring-10 C26 YES +RKF ring-10 N8 YES +RKF ring-11 N9 YES +RKF ring-11 C29 YES +RKF ring-11 C30 YES +RKF ring-11 C31 YES +RKF ring-11 N10 YES +RKF ring-11 C32 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RKF acedrg 311 'dictionary generator' +RKF 'acedrg_database' 12 'data source' +RKF rdkit 2019.09.1 'Chemoinformatics tool' +RKF servalcat 0.4.93 'optimization tool' +RKF metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RKL.cif b/r/RKL.cif new file mode 100644 index 000000000..1cf0db0aa --- /dev/null +++ b/r/RKL.cif @@ -0,0 +1,732 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RKL RKL "Ru(tap)2(dppz) complex" NON-POLYMER 72 50 . + +data_comp_RKL +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RKL RU RU RU RU 0.00 21.440 -6.351 -2.136 +RKL C1 C1 C CR66 0 19.163 -4.967 -3.244 +RKL N1 N1 N NRD6 1 20.147 -7.141 -3.588 +RKL C2 C2 C CR16 0 20.099 -3.575 -1.683 +RKL N2 N2 N NRD6 1 20.110 -4.749 -2.299 +RKL C3 C3 C CR16 0 19.169 -2.560 -1.948 +RKL N3 N3 N NRD6 0 16.252 -3.366 -4.879 +RKL C4 C4 C CR16 0 18.203 -2.778 -2.894 +RKL N4 N4 N NRD6 0 16.277 -5.867 -6.192 +RKL C5 C5 C CR66 0 18.173 -4.001 -3.576 +RKL N5 N5 N NRD6 1 22.457 -5.533 -0.463 +RKL C6 C6 C CR66 0 17.165 -4.293 -4.597 +RKL N6 N6 N NRD6 0 23.674 -5.025 2.014 +RKL C7 C7 C CR66 0 17.174 -5.558 -5.258 +RKL N7 N7 N NRD6 0 19.571 -8.775 1.683 +RKL C8 C8 C CR66 0 18.195 -6.549 -4.917 +RKL N8 N8 N NRD6 1 20.387 -7.406 -0.627 +RKL C9 C9 C CR16 0 18.244 -7.799 -5.544 +RKL N9 N9 N NRD6 1 22.797 -7.939 -2.374 +RKL C10 C10 C CR66 0 19.174 -6.261 -3.928 +RKL N10 N10 N NRD6 0 24.805 -9.744 -3.131 +RKL C11 C11 C CR16 0 19.220 -8.689 -5.186 +RKL N11 N11 N NRD6 0 24.786 -4.602 -5.271 +RKL C12 C12 C CR16 0 20.147 -8.315 -4.203 +RKL N12 N12 N NRD6 1 22.776 -5.361 -3.467 +RKL C13 C13 C CR66 0 15.346 -4.933 -6.489 +RKL C14 C14 C CR16 0 14.360 -5.206 -7.476 +RKL C15 C15 C CR66 0 15.335 -3.668 -5.827 +RKL C16 C16 C CR16 0 14.336 -2.718 -6.176 +RKL C17 C17 C CR16 0 13.410 -3.018 -7.128 +RKL C18 C18 C CR16 0 13.421 -4.269 -7.781 +RKL C19 C19 C CR66 0 22.047 -6.192 0.651 +RKL C20 C20 C CR16 0 23.433 -4.646 -0.323 +RKL C21 C21 C CR16 0 24.037 -4.400 0.917 +RKL C22 C22 C CR66 0 22.663 -5.944 1.914 +RKL C23 C23 C CR16 0 22.217 -6.658 3.068 +RKL C24 C24 C CR16 0 21.226 -7.566 2.988 +RKL C25 C25 C CR66 0 20.579 -7.849 1.745 +RKL C26 C26 C CR66 0 20.988 -7.159 0.565 +RKL C27 C27 C CR16 0 19.017 -8.990 0.513 +RKL C28 C28 C CR16 0 19.418 -8.311 -0.645 +RKL C29 C29 C CR66 0 23.756 -7.566 -3.260 +RKL C30 C30 C CR16 0 22.854 -9.175 -1.897 +RKL C31 C31 C CR16 0 23.858 -10.071 -2.283 +RKL C32 C32 C CR66 0 24.784 -8.475 -3.647 +RKL C33 C33 C CR16 0 25.785 -8.053 -4.576 +RKL C34 C34 C CR16 0 25.783 -6.809 -5.090 +RKL C35 C35 C CR66 0 24.774 -5.862 -4.734 +RKL C36 C36 C CR66 0 23.751 -6.238 -3.813 +RKL C37 C37 C CR16 0 23.834 -3.776 -4.901 +RKL C38 C38 C CR16 0 22.828 -4.147 -4.000 +RKL H2 H2 H H 0 20.759 -3.414 -1.032 +RKL H3 H3 H H 0 19.206 -1.746 -1.478 +RKL H4 H4 H H 0 17.569 -2.106 -3.082 +RKL H9 H9 H H 0 17.613 -8.035 -6.203 +RKL H11 H11 H H 0 19.274 -9.535 -5.595 +RKL H12 H12 H H 0 20.812 -8.934 -3.969 +RKL H14 H14 H H 0 14.361 -6.040 -7.919 +RKL H16 H16 H H 0 14.319 -1.878 -5.745 +RKL H17 H17 H H 0 12.750 -2.381 -7.352 +RKL H18 H18 H H 0 12.771 -4.459 -8.438 +RKL H20 H20 H H 0 23.736 -4.169 -1.087 +RKL H21 H21 H H 0 24.738 -3.760 0.967 +RKL H23 H23 H H 0 22.627 -6.493 3.901 +RKL H24 H24 H H 0 20.951 -8.022 3.766 +RKL H27 H27 H H 0 18.315 -9.629 0.450 +RKL H28 H28 H H 0 18.980 -8.506 -1.464 +RKL H30 H30 H H 0 22.190 -9.463 -1.280 +RKL H31 H31 H H 0 23.859 -10.948 -1.913 +RKL H33 H33 H H 0 26.465 -8.657 -4.827 +RKL H34 H34 H H 0 26.456 -6.559 -5.701 +RKL H37 H37 H H 0 23.824 -2.897 -5.264 +RKL H38 H38 H H 0 22.163 -3.510 -3.774 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RKL C1 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +RKL N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RKL C2 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RKL N2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RKL C3 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RKL N3 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +RKL C4 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +RKL N4 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +RKL C5 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +RKL N5 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +RKL C6 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +RKL N6 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RKL C7 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +RKL N7 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RKL C8 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +RKL N8 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +RKL C9 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +RKL N9 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +RKL C10 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +RKL N10 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RKL C11 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RKL N11 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RKL C12 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RKL N12 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +RKL C13 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +RKL C14 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RKL C15 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +RKL C16 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RKL C17 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +RKL C18 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +RKL C19 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +RKL C20 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKL C21 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKL C22 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +RKL C23 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +RKL C24 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +RKL C25 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +RKL C26 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +RKL C27 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKL C28 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKL C29 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +RKL C30 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKL C31 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKL C32 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +RKL C33 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +RKL C34 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +RKL C35 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +RKL C36 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +RKL C37 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKL C38 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKL H2 H(C[6a]C[6a]N[6a]) +RKL H3 H(C[6a]C[6a]2) +RKL H4 H(C[6a]C[6a,6a]C[6a]) +RKL H9 H(C[6a]C[6a,6a]C[6a]) +RKL H11 H(C[6a]C[6a]2) +RKL H12 H(C[6a]C[6a]N[6a]) +RKL H14 H(C[6a]C[6a,6a]C[6a]) +RKL H16 H(C[6a]C[6a,6a]C[6a]) +RKL H17 H(C[6a]C[6a]2) +RKL H18 H(C[6a]C[6a]2) +RKL H20 H(C[6a]C[6a]N[6a]) +RKL H21 H(C[6a]C[6a]N[6a]) +RKL H23 H(C[6a]C[6a,6a]C[6a]) +RKL H24 H(C[6a]C[6a,6a]C[6a]) +RKL H27 H(C[6a]C[6a]N[6a]) +RKL H28 H(C[6a]C[6a]N[6a]) +RKL H30 H(C[6a]C[6a]N[6a]) +RKL H31 H(C[6a]C[6a]N[6a]) +RKL H33 H(C[6a]C[6a,6a]C[6a]) +RKL H34 H(C[6a]C[6a,6a]C[6a]) +RKL H37 H(C[6a]C[6a]N[6a]) +RKL H38 H(C[6a]C[6a]N[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RKL RU N1 SINGLE n 2.07 0.06 2.07 0.06 +RKL RU N2 SINGLE n 2.07 0.06 2.07 0.06 +RKL RU N5 SINGLE n 2.07 0.06 2.07 0.06 +RKL RU N8 SINGLE n 2.07 0.06 2.07 0.06 +RKL RU N9 SINGLE n 2.07 0.06 2.07 0.06 +RKL RU N12 SINGLE n 2.07 0.06 2.07 0.06 +RKL C1 N2 DOUBLE y 1.352 0.0100 1.352 0.0100 +RKL C1 C5 SINGLE y 1.416 0.0200 1.416 0.0200 +RKL C1 C10 SINGLE y 1.452 0.0200 1.452 0.0200 +RKL N1 C10 DOUBLE y 1.352 0.0100 1.352 0.0100 +RKL N1 C12 SINGLE y 1.325 0.0104 1.325 0.0104 +RKL C2 N2 SINGLE y 1.325 0.0104 1.325 0.0104 +RKL C2 C3 DOUBLE y 1.402 0.0103 1.402 0.0103 +RKL C3 C4 SINGLE y 1.369 0.0100 1.369 0.0100 +RKL N3 C6 DOUBLE y 1.329 0.0100 1.329 0.0100 +RKL N3 C15 SINGLE y 1.353 0.0100 1.353 0.0100 +RKL C4 C5 DOUBLE y 1.398 0.0100 1.398 0.0100 +RKL N4 C7 DOUBLE y 1.329 0.0100 1.329 0.0100 +RKL N4 C13 SINGLE y 1.353 0.0100 1.353 0.0100 +RKL C5 C6 SINGLE y 1.460 0.0100 1.460 0.0100 +RKL N5 C19 DOUBLE y 1.357 0.0106 1.357 0.0106 +RKL N5 C20 SINGLE y 1.326 0.0100 1.326 0.0100 +RKL C6 C7 SINGLE y 1.425 0.0100 1.425 0.0100 +RKL N6 C21 SINGLE y 1.312 0.0100 1.312 0.0100 +RKL N6 C22 DOUBLE y 1.370 0.0100 1.370 0.0100 +RKL C7 C8 SINGLE y 1.460 0.0100 1.460 0.0100 +RKL N7 C25 DOUBLE y 1.370 0.0100 1.370 0.0100 +RKL N7 C27 SINGLE y 1.312 0.0100 1.312 0.0100 +RKL C8 C9 DOUBLE y 1.398 0.0100 1.398 0.0100 +RKL C8 C10 SINGLE y 1.416 0.0200 1.416 0.0200 +RKL N8 C26 DOUBLE y 1.357 0.0106 1.357 0.0106 +RKL N8 C28 SINGLE y 1.326 0.0100 1.326 0.0100 +RKL C9 C11 SINGLE y 1.369 0.0100 1.369 0.0100 +RKL N9 C29 DOUBLE y 1.357 0.0106 1.357 0.0106 +RKL N9 C30 SINGLE y 1.326 0.0100 1.326 0.0100 +RKL N10 C31 SINGLE y 1.312 0.0100 1.312 0.0100 +RKL N10 C32 DOUBLE y 1.370 0.0100 1.370 0.0100 +RKL C11 C12 DOUBLE y 1.402 0.0103 1.402 0.0103 +RKL N11 C35 DOUBLE y 1.370 0.0100 1.370 0.0100 +RKL N11 C37 SINGLE y 1.312 0.0100 1.312 0.0100 +RKL N12 C36 DOUBLE y 1.357 0.0106 1.357 0.0106 +RKL N12 C38 SINGLE y 1.326 0.0100 1.326 0.0100 +RKL C13 C14 DOUBLE y 1.422 0.0100 1.422 0.0100 +RKL C13 C15 SINGLE y 1.430 0.0100 1.430 0.0100 +RKL C14 C18 SINGLE y 1.361 0.0106 1.361 0.0106 +RKL C15 C16 DOUBLE y 1.422 0.0100 1.422 0.0100 +RKL C16 C17 SINGLE y 1.361 0.0106 1.361 0.0106 +RKL C17 C18 DOUBLE y 1.410 0.0124 1.410 0.0124 +RKL C19 C22 SINGLE y 1.433 0.0200 1.433 0.0200 +RKL C19 C26 SINGLE y 1.446 0.0200 1.446 0.0200 +RKL C20 C21 DOUBLE y 1.397 0.0157 1.397 0.0157 +RKL C22 C23 SINGLE y 1.427 0.0100 1.427 0.0100 +RKL C23 C24 DOUBLE y 1.343 0.0100 1.343 0.0100 +RKL C24 C25 SINGLE y 1.427 0.0100 1.427 0.0100 +RKL C25 C26 SINGLE y 1.433 0.0200 1.433 0.0200 +RKL C27 C28 DOUBLE y 1.397 0.0157 1.397 0.0157 +RKL C29 C32 SINGLE y 1.433 0.0200 1.433 0.0200 +RKL C29 C36 SINGLE y 1.446 0.0200 1.446 0.0200 +RKL C30 C31 DOUBLE y 1.397 0.0157 1.397 0.0157 +RKL C32 C33 SINGLE y 1.427 0.0100 1.427 0.0100 +RKL C33 C34 DOUBLE y 1.343 0.0100 1.343 0.0100 +RKL C34 C35 SINGLE y 1.427 0.0100 1.427 0.0100 +RKL C35 C36 SINGLE y 1.433 0.0200 1.433 0.0200 +RKL C37 C38 DOUBLE y 1.397 0.0157 1.397 0.0157 +RKL C2 H2 SINGLE n 1.085 0.0150 0.942 0.0200 +RKL C3 H3 SINGLE n 1.085 0.0150 0.941 0.0183 +RKL C4 H4 SINGLE n 1.085 0.0150 0.943 0.0165 +RKL C9 H9 SINGLE n 1.085 0.0150 0.943 0.0165 +RKL C11 H11 SINGLE n 1.085 0.0150 0.941 0.0183 +RKL C12 H12 SINGLE n 1.085 0.0150 0.942 0.0200 +RKL C14 H14 SINGLE n 1.085 0.0150 0.944 0.0200 +RKL C16 H16 SINGLE n 1.085 0.0150 0.944 0.0200 +RKL C17 H17 SINGLE n 1.085 0.0150 0.944 0.0200 +RKL C18 H18 SINGLE n 1.085 0.0150 0.944 0.0200 +RKL C20 H20 SINGLE n 1.085 0.0150 0.951 0.0200 +RKL C21 H21 SINGLE n 1.085 0.0150 0.951 0.0200 +RKL C23 H23 SINGLE n 1.085 0.0150 0.943 0.0165 +RKL C24 H24 SINGLE n 1.085 0.0150 0.943 0.0165 +RKL C27 H27 SINGLE n 1.085 0.0150 0.951 0.0200 +RKL C28 H28 SINGLE n 1.085 0.0150 0.951 0.0200 +RKL C30 H30 SINGLE n 1.085 0.0150 0.951 0.0200 +RKL C31 H31 SINGLE n 1.085 0.0150 0.951 0.0200 +RKL C33 H33 SINGLE n 1.085 0.0150 0.943 0.0165 +RKL C34 H34 SINGLE n 1.085 0.0150 0.943 0.0165 +RKL C37 H37 SINGLE n 1.085 0.0150 0.951 0.0200 +RKL C38 H38 SINGLE n 1.085 0.0150 0.951 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RKL RU N1 C10 121.4075 5.0 +RKL RU N1 C12 121.4075 5.0 +RKL RU N2 C1 121.4075 5.0 +RKL RU N2 C2 121.4075 5.0 +RKL RU N5 C19 121.1445 5.0 +RKL RU N5 C20 121.1445 5.0 +RKL RU N8 C26 121.1445 5.0 +RKL RU N8 C28 121.1445 5.0 +RKL RU N9 C29 121.1445 5.0 +RKL RU N9 C30 121.1445 5.0 +RKL RU N12 C36 121.1445 5.0 +RKL RU N12 C38 121.1445 5.0 +RKL N2 C1 C5 122.586 1.50 +RKL N2 C1 C10 117.460 1.50 +RKL C5 C1 C10 119.954 1.50 +RKL C10 N1 C12 117.185 1.50 +RKL N2 C2 C3 124.071 1.50 +RKL N2 C2 H2 117.760 1.50 +RKL C3 C2 H2 118.169 1.50 +RKL C1 N2 C2 117.185 1.50 +RKL C2 C3 C4 118.678 1.50 +RKL C2 C3 H3 120.472 1.50 +RKL C4 C3 H3 120.851 1.50 +RKL C6 N3 C15 116.796 1.50 +RKL C3 C4 C5 119.240 1.50 +RKL C3 C4 H4 120.391 1.50 +RKL C5 C4 H4 120.369 1.50 +RKL C7 N4 C13 116.796 1.50 +RKL C1 C5 C4 118.239 1.50 +RKL C1 C5 C6 120.424 1.50 +RKL C4 C5 C6 121.337 1.50 +RKL C19 N5 C20 117.711 1.50 +RKL N3 C6 C5 118.567 1.50 +RKL N3 C6 C7 121.811 1.50 +RKL C5 C6 C7 119.623 1.50 +RKL C21 N6 C22 117.496 1.50 +RKL N4 C7 C6 121.811 1.50 +RKL N4 C7 C8 118.567 1.50 +RKL C6 C7 C8 119.623 1.50 +RKL C25 N7 C27 117.496 1.50 +RKL C7 C8 C9 121.337 1.50 +RKL C7 C8 C10 120.424 1.50 +RKL C9 C8 C10 118.239 1.50 +RKL C26 N8 C28 117.711 1.50 +RKL C8 C9 C11 119.240 1.50 +RKL C8 C9 H9 120.369 1.50 +RKL C11 C9 H9 120.391 1.50 +RKL C29 N9 C30 117.711 1.50 +RKL C1 C10 N1 117.460 1.50 +RKL C1 C10 C8 119.954 1.50 +RKL N1 C10 C8 122.586 1.50 +RKL C31 N10 C32 117.496 1.50 +RKL C9 C11 C12 118.678 1.50 +RKL C9 C11 H11 120.850 1.50 +RKL C12 C11 H11 120.472 1.50 +RKL C35 N11 C37 117.496 1.50 +RKL N1 C12 C11 124.071 1.50 +RKL N1 C12 H12 117.760 1.50 +RKL C11 C12 H12 118.169 1.50 +RKL C36 N12 C38 117.711 1.50 +RKL N4 C13 C14 119.544 1.50 +RKL N4 C13 C15 121.394 1.50 +RKL C14 C13 C15 119.062 1.50 +RKL C13 C14 C18 120.142 1.50 +RKL C13 C14 H14 119.652 1.53 +RKL C18 C14 H14 120.207 1.50 +RKL N3 C15 C13 121.394 1.50 +RKL N3 C15 C16 119.544 1.50 +RKL C13 C15 C16 119.062 1.50 +RKL C15 C16 C17 120.142 1.50 +RKL C15 C16 H16 119.652 1.53 +RKL C17 C16 H16 120.207 1.50 +RKL C16 C17 C18 120.796 1.50 +RKL C16 C17 H17 119.521 1.50 +RKL C18 C17 H17 119.683 1.50 +RKL C14 C18 C17 120.796 1.50 +RKL C14 C18 H18 119.521 1.50 +RKL C17 C18 H18 119.683 1.50 +RKL N5 C19 C22 120.215 1.50 +RKL N5 C19 C26 119.908 1.50 +RKL C22 C19 C26 119.877 1.50 +RKL N5 C20 C21 122.153 1.50 +RKL N5 C20 H20 118.851 3.00 +RKL C21 C20 H20 118.996 2.52 +RKL N6 C21 C20 122.209 1.50 +RKL N6 C21 H21 118.759 1.50 +RKL C20 C21 H21 119.032 2.52 +RKL N6 C22 C19 120.215 1.50 +RKL N6 C22 C23 120.160 1.50 +RKL C19 C22 C23 119.625 1.50 +RKL C22 C23 C24 120.498 1.50 +RKL C22 C23 H23 119.696 1.50 +RKL C24 C23 H23 119.806 1.50 +RKL C23 C24 C25 120.498 1.50 +RKL C23 C24 H24 119.806 1.50 +RKL C25 C24 H24 119.696 1.50 +RKL N7 C25 C24 120.160 1.50 +RKL N7 C25 C26 120.215 1.50 +RKL C24 C25 C26 119.625 1.50 +RKL N8 C26 C19 119.908 1.50 +RKL N8 C26 C25 120.215 1.50 +RKL C19 C26 C25 119.877 1.50 +RKL N7 C27 C28 122.209 1.50 +RKL N7 C27 H27 118.759 1.50 +RKL C28 C27 H27 119.032 2.52 +RKL N8 C28 C27 122.153 1.50 +RKL N8 C28 H28 118.851 3.00 +RKL C27 C28 H28 118.996 2.52 +RKL N9 C29 C32 120.215 1.50 +RKL N9 C29 C36 119.908 1.50 +RKL C32 C29 C36 119.877 1.50 +RKL N9 C30 C31 122.153 1.50 +RKL N9 C30 H30 118.851 3.00 +RKL C31 C30 H30 118.996 2.52 +RKL N10 C31 C30 122.209 1.50 +RKL N10 C31 H31 118.759 1.50 +RKL C30 C31 H31 119.032 2.52 +RKL N10 C32 C29 120.215 1.50 +RKL N10 C32 C33 120.160 1.50 +RKL C29 C32 C33 119.625 1.50 +RKL C32 C33 C34 120.498 1.50 +RKL C32 C33 H33 119.696 1.50 +RKL C34 C33 H33 119.806 1.50 +RKL C33 C34 C35 120.498 1.50 +RKL C33 C34 H34 119.806 1.50 +RKL C35 C34 H34 119.696 1.50 +RKL N11 C35 C34 120.160 1.50 +RKL N11 C35 C36 120.215 1.50 +RKL C34 C35 C36 119.625 1.50 +RKL N12 C36 C29 119.908 1.50 +RKL N12 C36 C35 120.215 1.50 +RKL C29 C36 C35 119.877 1.50 +RKL N11 C37 C38 122.209 1.50 +RKL N11 C37 H37 118.759 1.50 +RKL C38 C37 H37 119.032 2.52 +RKL N12 C38 C37 122.153 1.50 +RKL N12 C38 H38 118.851 3.00 +RKL C37 C38 H38 118.996 2.52 +RKL N5 RU N8 90.0 2.69 +RKL N5 RU N1 180.0 3.12 +RKL N5 RU N2 90.0 2.69 +RKL N5 RU N9 90.0 2.69 +RKL N5 RU N12 90.0 2.69 +RKL N8 RU N1 90.0 2.69 +RKL N8 RU N2 90.0 2.69 +RKL N8 RU N9 90.0 2.69 +RKL N8 RU N12 180.0 3.12 +RKL N1 RU N2 90.0 2.69 +RKL N1 RU N9 90.0 2.69 +RKL N1 RU N12 90.0 2.69 +RKL N2 RU N9 180.0 3.12 +RKL N2 RU N12 90.0 2.69 +RKL N9 RU N12 90.0 2.69 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +RKL const_0 N2 C1 C10 N1 0.000 0.0 1 +RKL const_1 C5 C1 N2 C2 0.000 0.0 1 +RKL const_2 N2 C1 C5 C4 0.000 0.0 1 +RKL const_3 N3 C6 C7 N4 0.000 0.0 1 +RKL const_4 C20 C21 N6 C22 0.000 0.0 1 +RKL const_5 C19 C22 N6 C21 0.000 0.0 1 +RKL const_6 N4 C7 C8 C9 0.000 0.0 1 +RKL const_7 C24 C25 N7 C27 180.000 0.0 1 +RKL const_8 C28 C27 N7 C25 0.000 0.0 1 +RKL const_9 C7 C8 C9 C11 180.000 0.0 1 +RKL const_10 C1 C10 C8 C7 0.000 0.0 1 +RKL const_11 C19 C26 N8 C28 180.000 0.0 1 +RKL const_12 C27 C28 N8 C26 0.000 0.0 1 +RKL const_13 C12 C11 C9 C8 0.000 0.0 1 +RKL const_14 C32 C29 N9 C30 0.000 0.0 1 +RKL const_15 C31 C30 N9 C29 0.000 0.0 1 +RKL const_16 C30 C31 N10 C32 0.000 0.0 1 +RKL const_17 C29 C32 N10 C31 0.000 0.0 1 +RKL const_18 C1 C10 N1 C12 180.000 0.0 1 +RKL const_19 C11 C12 N1 C10 0.000 0.0 1 +RKL const_20 C9 C11 C12 N1 0.000 0.0 1 +RKL const_21 C34 C35 N11 C37 180.000 0.0 1 +RKL const_22 C38 C37 N11 C35 0.000 0.0 1 +RKL const_23 C29 C36 N12 C38 180.000 0.0 1 +RKL const_24 C37 C38 N12 C36 0.000 0.0 1 +RKL const_25 N4 C13 C14 C18 180.000 0.0 1 +RKL const_26 N4 C13 C15 N3 0.000 0.0 1 +RKL const_27 C13 C14 C18 C17 0.000 0.0 1 +RKL const_28 N3 C15 C16 C17 180.000 0.0 1 +RKL const_29 C15 C16 C17 C18 0.000 0.0 1 +RKL const_30 C16 C17 C18 C14 0.000 0.0 1 +RKL const_31 C3 C2 N2 C1 0.000 0.0 1 +RKL const_32 N2 C2 C3 C4 0.000 0.0 1 +RKL const_33 N5 C19 C22 N6 0.000 0.0 1 +RKL const_34 N5 C19 C26 N8 0.000 0.0 1 +RKL const_35 N5 C20 C21 N6 0.000 0.0 1 +RKL const_36 N6 C22 C23 C24 180.000 0.0 1 +RKL const_37 C22 C23 C24 C25 0.000 0.0 1 +RKL const_38 C23 C24 C25 N7 180.000 0.0 1 +RKL const_39 N7 C25 C26 N8 0.000 0.0 1 +RKL const_40 N7 C27 C28 N8 0.000 0.0 1 +RKL const_41 N9 C29 C32 N10 0.000 0.0 1 +RKL const_42 N9 C29 C36 N12 0.000 0.0 1 +RKL const_43 N9 C30 C31 N10 0.000 0.0 1 +RKL const_44 N10 C32 C33 C34 180.000 0.0 1 +RKL const_45 C32 C33 C34 C35 0.000 0.0 1 +RKL const_46 C33 C34 C35 N11 180.000 0.0 1 +RKL const_47 N11 C35 C36 N12 0.000 0.0 1 +RKL const_48 N11 C37 C38 N12 0.000 0.0 1 +RKL const_49 C2 C3 C4 C5 0.000 0.0 1 +RKL const_50 C5 C6 N3 C15 180.000 0.0 1 +RKL const_51 C13 C15 N3 C6 0.000 0.0 1 +RKL const_52 C3 C4 C5 C1 0.000 0.0 1 +RKL const_53 C6 C7 N4 C13 0.000 0.0 1 +RKL const_54 C14 C13 N4 C7 180.000 0.0 1 +RKL const_55 C1 C5 C6 N3 180.000 0.0 1 +RKL const_56 C22 C19 N5 C20 0.000 0.0 1 +RKL const_57 C21 C20 N5 C19 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +RKL plan-12 RU 0.060 +RKL plan-12 N1 0.060 +RKL plan-12 C10 0.060 +RKL plan-12 C12 0.060 +RKL plan-13 RU 0.060 +RKL plan-13 N2 0.060 +RKL plan-13 C1 0.060 +RKL plan-13 C2 0.060 +RKL plan-14 RU 0.060 +RKL plan-14 N5 0.060 +RKL plan-14 C19 0.060 +RKL plan-14 C20 0.060 +RKL plan-15 RU 0.060 +RKL plan-15 N8 0.060 +RKL plan-15 C26 0.060 +RKL plan-15 C28 0.060 +RKL plan-16 RU 0.060 +RKL plan-16 N9 0.060 +RKL plan-16 C29 0.060 +RKL plan-16 C30 0.060 +RKL plan-17 RU 0.060 +RKL plan-17 N12 0.060 +RKL plan-17 C36 0.060 +RKL plan-17 C38 0.060 +RKL plan-1 C1 0.020 +RKL plan-1 C10 0.020 +RKL plan-1 C4 0.020 +RKL plan-1 C5 0.020 +RKL plan-1 C6 0.020 +RKL plan-1 C7 0.020 +RKL plan-1 C8 0.020 +RKL plan-1 C9 0.020 +RKL plan-1 N1 0.020 +RKL plan-1 N2 0.020 +RKL plan-1 N3 0.020 +RKL plan-1 N4 0.020 +RKL plan-2 C1 0.020 +RKL plan-2 C10 0.020 +RKL plan-2 C2 0.020 +RKL plan-2 C3 0.020 +RKL plan-2 C4 0.020 +RKL plan-2 C5 0.020 +RKL plan-2 C6 0.020 +RKL plan-2 H2 0.020 +RKL plan-2 H3 0.020 +RKL plan-2 H4 0.020 +RKL plan-2 N2 0.020 +RKL plan-3 C13 0.020 +RKL plan-3 C14 0.020 +RKL plan-3 C15 0.020 +RKL plan-3 C16 0.020 +RKL plan-3 C5 0.020 +RKL plan-3 C6 0.020 +RKL plan-3 C7 0.020 +RKL plan-3 C8 0.020 +RKL plan-3 N3 0.020 +RKL plan-3 N4 0.020 +RKL plan-4 C19 0.020 +RKL plan-4 C20 0.020 +RKL plan-4 C21 0.020 +RKL plan-4 C22 0.020 +RKL plan-4 C23 0.020 +RKL plan-4 C26 0.020 +RKL plan-4 H20 0.020 +RKL plan-4 H21 0.020 +RKL plan-4 N5 0.020 +RKL plan-4 N6 0.020 +RKL plan-5 C19 0.020 +RKL plan-5 C24 0.020 +RKL plan-5 C25 0.020 +RKL plan-5 C26 0.020 +RKL plan-5 C27 0.020 +RKL plan-5 C28 0.020 +RKL plan-5 H27 0.020 +RKL plan-5 H28 0.020 +RKL plan-5 N7 0.020 +RKL plan-5 N8 0.020 +RKL plan-6 C1 0.020 +RKL plan-6 C10 0.020 +RKL plan-6 C11 0.020 +RKL plan-6 C12 0.020 +RKL plan-6 C7 0.020 +RKL plan-6 C8 0.020 +RKL plan-6 C9 0.020 +RKL plan-6 H11 0.020 +RKL plan-6 H12 0.020 +RKL plan-6 H9 0.020 +RKL plan-6 N1 0.020 +RKL plan-7 C29 0.020 +RKL plan-7 C30 0.020 +RKL plan-7 C31 0.020 +RKL plan-7 C32 0.020 +RKL plan-7 C33 0.020 +RKL plan-7 C36 0.020 +RKL plan-7 H30 0.020 +RKL plan-7 H31 0.020 +RKL plan-7 N10 0.020 +RKL plan-7 N9 0.020 +RKL plan-8 C29 0.020 +RKL plan-8 C34 0.020 +RKL plan-8 C35 0.020 +RKL plan-8 C36 0.020 +RKL plan-8 C37 0.020 +RKL plan-8 C38 0.020 +RKL plan-8 H37 0.020 +RKL plan-8 H38 0.020 +RKL plan-8 N11 0.020 +RKL plan-8 N12 0.020 +RKL plan-9 C13 0.020 +RKL plan-9 C14 0.020 +RKL plan-9 C15 0.020 +RKL plan-9 C16 0.020 +RKL plan-9 C17 0.020 +RKL plan-9 C18 0.020 +RKL plan-9 H14 0.020 +RKL plan-9 H16 0.020 +RKL plan-9 H17 0.020 +RKL plan-9 H18 0.020 +RKL plan-9 N3 0.020 +RKL plan-9 N4 0.020 +RKL plan-10 C19 0.020 +RKL plan-10 C22 0.020 +RKL plan-10 C23 0.020 +RKL plan-10 C24 0.020 +RKL plan-10 C25 0.020 +RKL plan-10 C26 0.020 +RKL plan-10 H23 0.020 +RKL plan-10 H24 0.020 +RKL plan-10 N5 0.020 +RKL plan-10 N6 0.020 +RKL plan-10 N7 0.020 +RKL plan-10 N8 0.020 +RKL plan-11 C29 0.020 +RKL plan-11 C32 0.020 +RKL plan-11 C33 0.020 +RKL plan-11 C34 0.020 +RKL plan-11 C35 0.020 +RKL plan-11 C36 0.020 +RKL plan-11 H33 0.020 +RKL plan-11 H34 0.020 +RKL plan-11 N10 0.020 +RKL plan-11 N11 0.020 +RKL plan-11 N12 0.020 +RKL plan-11 N9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RKL ring-1 C1 YES +RKL ring-1 C5 YES +RKL ring-1 C6 YES +RKL ring-1 C7 YES +RKL ring-1 C8 YES +RKL ring-1 C10 YES +RKL ring-2 C1 YES +RKL ring-2 C2 YES +RKL ring-2 N2 YES +RKL ring-2 C3 YES +RKL ring-2 C4 YES +RKL ring-2 C5 YES +RKL ring-3 N3 YES +RKL ring-3 N4 YES +RKL ring-3 C6 YES +RKL ring-3 C7 YES +RKL ring-3 C13 YES +RKL ring-3 C15 YES +RKL ring-4 N5 YES +RKL ring-4 N6 YES +RKL ring-4 C19 YES +RKL ring-4 C20 YES +RKL ring-4 C21 YES +RKL ring-4 C22 YES +RKL ring-5 N7 YES +RKL ring-5 N8 YES +RKL ring-5 C25 YES +RKL ring-5 C26 YES +RKL ring-5 C27 YES +RKL ring-5 C28 YES +RKL ring-6 N1 YES +RKL ring-6 C8 YES +RKL ring-6 C9 YES +RKL ring-6 C10 YES +RKL ring-6 C11 YES +RKL ring-6 C12 YES +RKL ring-7 N9 YES +RKL ring-7 N10 YES +RKL ring-7 C29 YES +RKL ring-7 C30 YES +RKL ring-7 C31 YES +RKL ring-7 C32 YES +RKL ring-8 N11 YES +RKL ring-8 N12 YES +RKL ring-8 C35 YES +RKL ring-8 C36 YES +RKL ring-8 C37 YES +RKL ring-8 C38 YES +RKL ring-9 C13 YES +RKL ring-9 C14 YES +RKL ring-9 C15 YES +RKL ring-9 C16 YES +RKL ring-9 C17 YES +RKL ring-9 C18 YES +RKL ring-10 C19 YES +RKL ring-10 C22 YES +RKL ring-10 C23 YES +RKL ring-10 C24 YES +RKL ring-10 C25 YES +RKL ring-10 C26 YES +RKL ring-11 C29 YES +RKL ring-11 C32 YES +RKL ring-11 C33 YES +RKL ring-11 C34 YES +RKL ring-11 C35 YES +RKL ring-11 C36 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RKL acedrg 311 'dictionary generator' +RKL 'acedrg_database' 12 'data source' +RKL rdkit 2019.09.1 'Chemoinformatics tool' +RKL servalcat 0.4.93 'optimization tool' +RKL metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RKM.cif b/r/RKM.cif new file mode 100644 index 000000000..505949cfa --- /dev/null +++ b/r/RKM.cif @@ -0,0 +1,748 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RKM RKM . NON-POLYMER 75 51 . + +data_comp_RKM +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RKM RU RU RU RU 0.00 6.221 20.610 2.179 +RKM C14 C14 C CR16 0 5.275 28.534 6.009 +RKM C13 C13 C CR66 0 5.007 27.190 5.633 +RKM N4 N4 N NRD6 0 5.854 26.538 4.805 +RKM C7 C7 C CR66 0 5.548 25.282 4.491 +RKM C8 C8 C CR66 0 6.444 24.548 3.598 +RKM C9 C9 C CR16 0 7.605 25.128 3.071 +RKM C11 C11 C CR16 0 8.405 24.391 2.240 +RKM C12 C12 C CR16 0 8.035 23.073 1.942 +RKM C10 C10 C CR66 0 6.153 23.209 3.239 +RKM N1 N1 N NRD6 1 6.947 22.485 2.417 +RKM C18 C18 C CR16 0 4.419 29.193 6.845 +RKM C17 C17 C CR6 0 3.257 28.585 7.357 +RKM C16 C16 C CR16 0 2.982 27.279 7.004 +RKM C15 C15 C CR66 0 3.836 26.554 6.143 +RKM N3 N3 N NRD6 0 3.535 25.275 5.815 +RKM C6 C6 C CR66 0 4.376 24.644 5.000 +RKM C5 C5 C CR66 0 4.082 23.261 4.625 +RKM C1 C1 C CR66 0 4.955 22.556 3.760 +RKM C4 C4 C CR16 0 2.947 22.590 5.097 +RKM C3 C3 C CR16 0 2.725 21.296 4.711 +RKM C2 C2 C CR16 0 3.645 20.680 3.852 +RKM N2 N2 N NRD6 1 4.732 21.276 3.383 +RKM N12 N12 N NRD6 1 5.469 18.694 2.077 +RKM C36 C36 C CR66 0 6.075 17.967 3.048 +RKM C38 C38 C CR16 0 4.619 18.064 1.278 +RKM N5 N5 N NRD6 1 5.213 21.191 0.485 +RKM C20 C20 C CR16 0 4.027 21.732 0.244 +RKM C21 C21 C CR16 0 3.605 22.031 -1.057 +RKM N6 N6 N NRD6 0 4.354 21.795 -2.111 +RKM C19 C19 C CR66 0 6.013 20.933 -0.579 +RKM C22 C22 C CR66 0 5.587 21.236 -1.900 +RKM C23 C23 C CR16 0 6.456 20.952 -2.999 +RKM C24 C24 C CR16 0 7.670 20.403 -2.806 +RKM C25 C25 C CR66 0 8.137 20.083 -1.494 +RKM N7 N7 N NRD6 0 9.375 19.524 -1.310 +RKM C27 C27 C CR16 0 9.744 19.254 -0.078 +RKM C28 C28 C CR16 0 8.923 19.517 1.024 +RKM C26 C26 C CR66 0 7.306 20.349 -0.373 +RKM N8 N8 N NRD6 1 7.720 20.056 0.884 +RKM N9 N9 N NRD6 1 7.267 19.923 3.807 +RKM C29 C29 C CR66 0 7.002 18.600 3.939 +RKM C30 C30 C CR16 0 8.131 20.464 4.656 +RKM C31 C31 C CR16 0 8.754 19.706 5.654 +RKM N10 N10 N NRD6 0 8.522 18.423 5.811 +RKM C32 C32 C CR66 0 7.634 17.829 4.952 +RKM C33 C33 C CR16 0 7.333 16.436 5.063 +RKM C34 C34 C CR16 0 6.462 15.841 4.226 +RKM C35 C35 C CR66 0 5.805 16.579 3.193 +RKM N11 N11 N NRD6 0 4.921 15.962 2.347 +RKM C37 C37 C CR16 0 4.352 16.697 1.420 +RKM C39 C39 C CH3 0 2.340 29.352 8.281 +RKM H14 H14 H H 0 6.041 28.966 5.682 +RKM H9 H9 H H 0 7.838 26.016 3.283 +RKM H11 H11 H H 0 9.190 24.760 1.875 +RKM H12 H12 H H 0 8.592 22.575 1.370 +RKM H18 H18 H H 0 4.609 30.087 7.087 +RKM H16 H16 H H 0 2.204 26.857 7.343 +RKM H4 H4 H H 0 2.339 23.019 5.675 +RKM H3 H3 H H 0 1.969 20.825 5.016 +RKM H2 H2 H H 0 3.483 19.790 3.593 +RKM H38 H38 H H 0 4.181 18.553 0.591 +RKM H20 H20 H H 0 3.448 21.921 0.974 +RKM H21 H21 H H 0 2.746 22.419 -1.184 +RKM H23 H23 H H 0 6.172 21.154 -3.876 +RKM H24 H24 H H 0 8.223 20.226 -3.549 +RKM H27 H27 H H 0 10.600 18.866 0.068 +RKM H28 H28 H H 0 9.236 19.303 1.897 +RKM H30 H30 H H 0 8.333 21.390 4.583 +RKM H31 H31 H H 0 9.368 20.135 6.241 +RKM H33 H33 H H 0 7.752 15.925 5.736 +RKM H34 H34 H H 0 6.282 14.921 4.322 +RKM H37 H37 H H 0 3.736 16.285 0.824 +RKM H391 H391 H H 0 1.425 29.042 8.169 +RKM H39 H39 H H 0 2.381 30.301 8.074 +RKM H392 H392 H H 0 2.615 29.212 9.202 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RKM C14 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,2|C<3>} +RKM C13 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +RKM N4 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +RKM C7 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +RKM C8 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +RKM C9 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +RKM C11 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RKM C12 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RKM C10 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +RKM N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RKM C18 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<2>} +RKM C17 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CH3){1|C<3>,1|H<1>,1|N<2>} +RKM C16 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(H){1|H<1>,1|N<2>,2|C<3>} +RKM C15 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>} +RKM N3 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +RKM C6 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +RKM C5 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +RKM C1 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +RKM C4 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +RKM C3 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RKM C2 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RKM N2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RKM N12 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +RKM C36 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +RKM C38 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKM N5 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +RKM C20 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKM C21 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKM N6 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RKM C19 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +RKM C22 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +RKM C23 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +RKM C24 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +RKM C25 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +RKM N7 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RKM C27 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKM C28 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKM C26 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +RKM N8 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +RKM N9 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +RKM C29 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +RKM C30 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKM C31 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKM N10 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RKM C32 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +RKM C33 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +RKM C34 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +RKM C35 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +RKM N11 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RKM C37 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKM C39 C(C[6a]C[6a]2)(H)3 +RKM H14 H(C[6a]C[6a,6a]C[6a]) +RKM H9 H(C[6a]C[6a,6a]C[6a]) +RKM H11 H(C[6a]C[6a]2) +RKM H12 H(C[6a]C[6a]N[6a]) +RKM H18 H(C[6a]C[6a]2) +RKM H16 H(C[6a]C[6a,6a]C[6a]) +RKM H4 H(C[6a]C[6a,6a]C[6a]) +RKM H3 H(C[6a]C[6a]2) +RKM H2 H(C[6a]C[6a]N[6a]) +RKM H38 H(C[6a]C[6a]N[6a]) +RKM H20 H(C[6a]C[6a]N[6a]) +RKM H21 H(C[6a]C[6a]N[6a]) +RKM H23 H(C[6a]C[6a,6a]C[6a]) +RKM H24 H(C[6a]C[6a,6a]C[6a]) +RKM H27 H(C[6a]C[6a]N[6a]) +RKM H28 H(C[6a]C[6a]N[6a]) +RKM H30 H(C[6a]C[6a]N[6a]) +RKM H31 H(C[6a]C[6a]N[6a]) +RKM H33 H(C[6a]C[6a,6a]C[6a]) +RKM H34 H(C[6a]C[6a,6a]C[6a]) +RKM H37 H(C[6a]C[6a]N[6a]) +RKM H391 H(CC[6a]HH) +RKM H39 H(CC[6a]HH) +RKM H392 H(CC[6a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RKM N5 RU SINGLE n 2.07 0.06 2.07 0.06 +RKM N8 RU SINGLE n 2.07 0.06 2.07 0.06 +RKM N12 RU SINGLE n 2.07 0.06 2.07 0.06 +RKM RU N1 SINGLE n 2.07 0.06 2.07 0.06 +RKM RU N2 SINGLE n 2.07 0.06 2.07 0.06 +RKM RU N9 SINGLE n 2.07 0.06 2.07 0.06 +RKM C23 C24 DOUBLE y 1.343 0.0100 1.343 0.0100 +RKM C22 C23 SINGLE y 1.427 0.0100 1.427 0.0100 +RKM C24 C25 SINGLE y 1.427 0.0100 1.427 0.0100 +RKM N6 C22 DOUBLE y 1.370 0.0100 1.370 0.0100 +RKM C21 N6 SINGLE y 1.312 0.0100 1.312 0.0100 +RKM C19 C22 SINGLE y 1.433 0.0200 1.433 0.0200 +RKM C25 N7 SINGLE y 1.370 0.0100 1.370 0.0100 +RKM C25 C26 DOUBLE y 1.433 0.0200 1.433 0.0200 +RKM N7 C27 DOUBLE y 1.312 0.0100 1.312 0.0100 +RKM C20 C21 DOUBLE y 1.397 0.0157 1.397 0.0157 +RKM C19 C26 SINGLE y 1.446 0.0200 1.446 0.0200 +RKM N5 C19 DOUBLE y 1.357 0.0106 1.357 0.0106 +RKM C26 N8 SINGLE y 1.357 0.0106 1.357 0.0106 +RKM C27 C28 SINGLE y 1.397 0.0157 1.397 0.0157 +RKM N5 C20 SINGLE y 1.326 0.0100 1.326 0.0100 +RKM C28 N8 DOUBLE y 1.326 0.0100 1.326 0.0100 +RKM C38 C37 SINGLE y 1.397 0.0157 1.397 0.0157 +RKM N12 C38 DOUBLE y 1.326 0.0100 1.326 0.0100 +RKM N11 C37 DOUBLE y 1.312 0.0100 1.312 0.0100 +RKM C11 C12 DOUBLE y 1.402 0.0103 1.402 0.0103 +RKM C12 N1 SINGLE y 1.325 0.0104 1.325 0.0104 +RKM N12 C36 SINGLE y 1.357 0.0106 1.357 0.0106 +RKM C35 N11 SINGLE y 1.370 0.0100 1.370 0.0100 +RKM C9 C11 SINGLE y 1.369 0.0100 1.369 0.0100 +RKM C10 N1 DOUBLE y 1.352 0.0100 1.352 0.0100 +RKM C36 C35 DOUBLE y 1.433 0.0200 1.433 0.0200 +RKM C36 C29 SINGLE y 1.446 0.0200 1.446 0.0200 +RKM C34 C35 SINGLE y 1.427 0.0100 1.427 0.0100 +RKM C8 C9 DOUBLE y 1.398 0.0100 1.398 0.0100 +RKM C8 C10 SINGLE y 1.416 0.0200 1.416 0.0200 +RKM C10 C1 SINGLE y 1.452 0.0200 1.452 0.0200 +RKM C1 N2 SINGLE y 1.352 0.0100 1.352 0.0100 +RKM C2 N2 DOUBLE y 1.325 0.0104 1.325 0.0104 +RKM C7 C8 SINGLE y 1.460 0.0100 1.460 0.0100 +RKM C5 C1 DOUBLE y 1.416 0.0200 1.416 0.0200 +RKM C3 C2 SINGLE y 1.402 0.0103 1.402 0.0103 +RKM N9 C29 DOUBLE y 1.357 0.0106 1.357 0.0106 +RKM N9 C30 SINGLE y 1.326 0.0100 1.326 0.0100 +RKM C29 C32 SINGLE y 1.433 0.0200 1.433 0.0200 +RKM C33 C34 DOUBLE y 1.343 0.0100 1.343 0.0100 +RKM C4 C3 DOUBLE y 1.369 0.0100 1.369 0.0100 +RKM N4 C7 DOUBLE y 1.329 0.0100 1.329 0.0100 +RKM C7 C6 SINGLE y 1.425 0.0100 1.425 0.0100 +RKM C5 C4 SINGLE y 1.398 0.0100 1.398 0.0100 +RKM C6 C5 SINGLE y 1.460 0.0100 1.460 0.0100 +RKM C30 C31 DOUBLE y 1.397 0.0157 1.397 0.0157 +RKM C13 N4 SINGLE y 1.353 0.0100 1.353 0.0100 +RKM N3 C6 DOUBLE y 1.329 0.0100 1.329 0.0100 +RKM C32 C33 SINGLE y 1.427 0.0100 1.427 0.0100 +RKM N10 C32 DOUBLE y 1.370 0.0100 1.370 0.0100 +RKM C31 N10 SINGLE y 1.312 0.0100 1.312 0.0100 +RKM C14 C13 DOUBLE y 1.422 0.0100 1.422 0.0100 +RKM C13 C15 SINGLE y 1.430 0.0103 1.430 0.0103 +RKM C15 N3 SINGLE y 1.355 0.0100 1.355 0.0100 +RKM C14 C18 SINGLE y 1.367 0.0100 1.367 0.0100 +RKM C16 C15 DOUBLE y 1.413 0.0100 1.413 0.0100 +RKM C18 C17 DOUBLE y 1.405 0.0122 1.405 0.0122 +RKM C17 C16 SINGLE y 1.376 0.0169 1.376 0.0169 +RKM C17 C39 SINGLE n 1.509 0.0100 1.509 0.0100 +RKM C14 H14 SINGLE n 1.085 0.0150 0.938 0.0176 +RKM C9 H9 SINGLE n 1.085 0.0150 0.943 0.0165 +RKM C11 H11 SINGLE n 1.085 0.0150 0.941 0.0183 +RKM C12 H12 SINGLE n 1.085 0.0150 0.942 0.0200 +RKM C18 H18 SINGLE n 1.085 0.0150 0.945 0.0100 +RKM C16 H16 SINGLE n 1.085 0.0150 0.948 0.0100 +RKM C4 H4 SINGLE n 1.085 0.0150 0.943 0.0165 +RKM C3 H3 SINGLE n 1.085 0.0150 0.941 0.0183 +RKM C2 H2 SINGLE n 1.085 0.0150 0.942 0.0200 +RKM C38 H38 SINGLE n 1.085 0.0150 0.951 0.0200 +RKM C20 H20 SINGLE n 1.085 0.0150 0.951 0.0200 +RKM C21 H21 SINGLE n 1.085 0.0150 0.951 0.0200 +RKM C23 H23 SINGLE n 1.085 0.0150 0.943 0.0165 +RKM C24 H24 SINGLE n 1.085 0.0150 0.943 0.0165 +RKM C27 H27 SINGLE n 1.085 0.0150 0.951 0.0200 +RKM C28 H28 SINGLE n 1.085 0.0150 0.951 0.0200 +RKM C30 H30 SINGLE n 1.085 0.0150 0.951 0.0200 +RKM C31 H31 SINGLE n 1.085 0.0150 0.951 0.0200 +RKM C33 H33 SINGLE n 1.085 0.0150 0.943 0.0165 +RKM C34 H34 SINGLE n 1.085 0.0150 0.943 0.0165 +RKM C37 H37 SINGLE n 1.085 0.0150 0.951 0.0200 +RKM C39 H391 SINGLE n 1.092 0.0100 0.972 0.0144 +RKM C39 H39 SINGLE n 1.092 0.0100 0.972 0.0144 +RKM C39 H392 SINGLE n 1.092 0.0100 0.972 0.0144 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RKM RU N5 C19 121.1445 5.0 +RKM RU N5 C20 121.1445 5.0 +RKM RU N8 C26 121.1445 5.0 +RKM RU N8 C28 121.1445 5.0 +RKM RU N12 C38 121.1445 5.0 +RKM RU N12 C36 121.1445 5.0 +RKM RU N1 C12 121.4075 5.0 +RKM RU N1 C10 121.4075 5.0 +RKM RU N2 C1 121.4075 5.0 +RKM RU N2 C2 121.4075 5.0 +RKM RU N9 C29 121.1445 5.0 +RKM RU N9 C30 121.1445 5.0 +RKM C13 C14 C18 120.174 1.50 +RKM C13 C14 H14 119.745 1.53 +RKM C18 C14 H14 120.082 1.50 +RKM N4 C13 C14 119.548 1.50 +RKM N4 C13 C15 121.394 1.50 +RKM C14 C13 C15 119.058 1.50 +RKM C7 N4 C13 116.796 1.50 +RKM C8 C7 N4 118.567 1.50 +RKM C8 C7 C6 119.623 1.50 +RKM N4 C7 C6 121.811 1.50 +RKM C9 C8 C10 118.239 1.50 +RKM C9 C8 C7 121.337 1.50 +RKM C10 C8 C7 120.424 1.50 +RKM C11 C9 C8 119.240 1.50 +RKM C11 C9 H9 120.391 1.50 +RKM C8 C9 H9 120.369 1.50 +RKM C12 C11 C9 118.678 1.50 +RKM C12 C11 H11 120.472 1.50 +RKM C9 C11 H11 120.850 1.50 +RKM C11 C12 N1 124.071 1.50 +RKM C11 C12 H12 118.169 1.50 +RKM N1 C12 H12 117.760 1.50 +RKM N1 C10 C8 122.586 1.50 +RKM N1 C10 C1 117.460 1.50 +RKM C8 C10 C1 119.954 1.50 +RKM C12 N1 C10 117.185 1.50 +RKM C14 C18 C17 121.882 1.50 +RKM C14 C18 H18 119.167 1.50 +RKM C17 C18 H18 118.950 1.50 +RKM C18 C17 C16 118.563 1.50 +RKM C18 C17 C39 120.342 1.50 +RKM C16 C17 C39 121.095 1.50 +RKM C15 C16 C17 121.211 1.50 +RKM C15 C16 H16 119.143 1.63 +RKM C17 C16 H16 119.646 1.50 +RKM C13 C15 N3 121.394 1.50 +RKM C13 C15 C16 119.112 1.50 +RKM N3 C15 C16 119.494 1.50 +RKM C6 N3 C15 116.796 1.50 +RKM C7 C6 C5 119.623 1.50 +RKM C7 C6 N3 121.811 1.50 +RKM C5 C6 N3 118.567 1.50 +RKM C1 C5 C4 118.239 1.50 +RKM C1 C5 C6 120.424 1.50 +RKM C4 C5 C6 121.337 1.50 +RKM C10 C1 N2 117.460 1.50 +RKM C10 C1 C5 119.954 1.50 +RKM N2 C1 C5 122.586 1.50 +RKM C3 C4 C5 119.240 1.50 +RKM C3 C4 H4 120.391 1.50 +RKM C5 C4 H4 120.369 1.50 +RKM C2 C3 C4 118.678 1.50 +RKM C2 C3 H3 120.472 1.50 +RKM C4 C3 H3 120.850 1.50 +RKM N2 C2 C3 124.071 1.50 +RKM N2 C2 H2 117.760 1.50 +RKM C3 C2 H2 118.169 1.50 +RKM C1 N2 C2 117.185 1.50 +RKM C38 N12 C36 117.711 1.50 +RKM N12 C36 C35 120.215 1.50 +RKM N12 C36 C29 119.908 1.50 +RKM C35 C36 C29 119.877 1.50 +RKM C37 C38 N12 122.153 1.50 +RKM C37 C38 H38 118.996 2.52 +RKM N12 C38 H38 118.851 3.00 +RKM C19 N5 C20 117.711 1.50 +RKM C21 C20 N5 122.153 1.50 +RKM C21 C20 H20 118.996 2.52 +RKM N5 C20 H20 118.851 3.00 +RKM N6 C21 C20 122.209 1.50 +RKM N6 C21 H21 118.759 1.50 +RKM C20 C21 H21 119.032 2.52 +RKM C22 N6 C21 117.496 1.50 +RKM C22 C19 C26 119.877 1.50 +RKM C22 C19 N5 120.215 1.50 +RKM C26 C19 N5 119.908 1.50 +RKM C23 C22 N6 120.160 1.50 +RKM C23 C22 C19 119.625 1.50 +RKM N6 C22 C19 120.215 1.50 +RKM C24 C23 C22 120.498 1.50 +RKM C24 C23 H23 119.806 1.50 +RKM C22 C23 H23 119.696 1.50 +RKM C23 C24 C25 120.498 1.50 +RKM C23 C24 H24 119.806 1.50 +RKM C25 C24 H24 119.696 1.50 +RKM C24 C25 N7 120.160 1.50 +RKM C24 C25 C26 119.625 1.50 +RKM N7 C25 C26 120.215 1.50 +RKM C25 N7 C27 117.496 1.50 +RKM N7 C27 C28 122.209 1.50 +RKM N7 C27 H27 118.759 1.50 +RKM C28 C27 H27 119.032 2.52 +RKM C27 C28 N8 122.153 1.50 +RKM C27 C28 H28 118.996 2.52 +RKM N8 C28 H28 118.851 3.00 +RKM C25 C26 C19 119.877 1.50 +RKM C25 C26 N8 120.215 1.50 +RKM C19 C26 N8 119.908 1.50 +RKM C26 N8 C28 117.711 1.50 +RKM C29 N9 C30 117.711 1.50 +RKM C36 C29 N9 119.908 1.50 +RKM C36 C29 C32 119.877 1.50 +RKM N9 C29 C32 120.215 1.50 +RKM N9 C30 C31 122.153 1.50 +RKM N9 C30 H30 118.851 3.00 +RKM C31 C30 H30 118.996 2.52 +RKM C30 C31 N10 122.209 1.50 +RKM C30 C31 H31 119.032 2.52 +RKM N10 C31 H31 118.759 1.50 +RKM C32 N10 C31 117.496 1.50 +RKM C29 C32 C33 119.625 1.50 +RKM C29 C32 N10 120.215 1.50 +RKM C33 C32 N10 120.160 1.50 +RKM C34 C33 C32 120.498 1.50 +RKM C34 C33 H33 119.806 1.50 +RKM C32 C33 H33 119.696 1.50 +RKM C35 C34 C33 120.498 1.50 +RKM C35 C34 H34 119.696 1.50 +RKM C33 C34 H34 119.806 1.50 +RKM N11 C35 C36 120.215 1.50 +RKM N11 C35 C34 120.160 1.50 +RKM C36 C35 C34 119.625 1.50 +RKM C37 N11 C35 117.496 1.50 +RKM C38 C37 N11 122.209 1.50 +RKM C38 C37 H37 119.032 2.52 +RKM N11 C37 H37 118.759 1.50 +RKM C17 C39 H391 109.599 1.50 +RKM C17 C39 H39 109.599 1.50 +RKM C17 C39 H392 109.599 1.50 +RKM H391 C39 H39 109.334 1.91 +RKM H391 C39 H392 109.334 1.91 +RKM H39 C39 H392 109.334 1.91 +RKM N12 RU N8 90.0 2.69 +RKM N12 RU N9 90.0 2.69 +RKM N12 RU N2 90.0 2.69 +RKM N12 RU N5 90.0 2.69 +RKM N12 RU N1 180.0 3.12 +RKM N8 RU N9 90.0 2.69 +RKM N8 RU N2 180.0 3.12 +RKM N8 RU N5 90.0 2.69 +RKM N8 RU N1 90.0 2.69 +RKM N9 RU N2 90.0 2.69 +RKM N9 RU N5 180.0 3.12 +RKM N9 RU N1 90.0 2.69 +RKM N2 RU N5 90.0 2.69 +RKM N2 RU N1 90.0 2.69 +RKM N5 RU N1 90.0 2.69 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +RKM const_0 N4 C13 C14 C18 180.000 0.0 1 +RKM const_1 C13 C14 C18 C17 0.000 0.0 1 +RKM const_2 C39 C17 C18 C14 180.000 0.0 1 +RKM const_3 C15 C16 C17 C39 180.000 0.0 1 +RKM sp2_sp3_1 C18 C17 C39 H391 150.000 20.0 6 +RKM const_4 C13 C15 C16 C17 0.000 0.0 1 +RKM const_5 C13 C15 N3 C6 0.000 0.0 1 +RKM const_6 C7 C6 N3 C15 0.000 0.0 1 +RKM const_7 C1 C5 C6 C7 0.000 0.0 1 +RKM const_8 C10 C1 C5 C4 180.000 0.0 1 +RKM const_9 C3 C4 C5 C1 0.000 0.0 1 +RKM const_10 C10 C1 N2 C2 180.000 0.0 1 +RKM const_11 C2 C3 C4 C5 0.000 0.0 1 +RKM const_12 N2 C2 C3 C4 0.000 0.0 1 +RKM const_13 N4 C13 C15 N3 0.000 0.0 1 +RKM const_14 C14 C13 N4 C7 180.000 0.0 1 +RKM const_15 C3 C2 N2 C1 0.000 0.0 1 +RKM const_16 C35 C36 N12 C38 0.000 0.0 1 +RKM const_17 C37 C38 N12 C36 0.000 0.0 1 +RKM const_18 N9 C29 C36 N12 0.000 0.0 1 +RKM const_19 N11 C35 C36 N12 0.000 0.0 1 +RKM const_20 N11 C37 C38 N12 0.000 0.0 1 +RKM const_21 C21 C20 N5 C19 0.000 0.0 1 +RKM const_22 C22 C19 N5 C20 0.000 0.0 1 +RKM const_23 N5 C20 C21 N6 0.000 0.0 1 +RKM const_24 C20 C21 N6 C22 0.000 0.0 1 +RKM const_25 C23 C22 N6 C21 180.000 0.0 1 +RKM const_26 C26 C19 C22 C23 0.000 0.0 1 +RKM const_27 C22 C19 C26 C25 0.000 0.0 1 +RKM const_28 C8 C7 N4 C13 180.000 0.0 1 +RKM const_29 N6 C22 C23 C24 180.000 0.0 1 +RKM const_30 C22 C23 C24 C25 0.000 0.0 1 +RKM const_31 C23 C24 C25 N7 180.000 0.0 1 +RKM const_32 C24 C25 N7 C27 180.000 0.0 1 +RKM const_33 C24 C25 C26 C19 0.000 0.0 1 +RKM const_34 C28 C27 N7 C25 0.000 0.0 1 +RKM const_35 N7 C27 C28 N8 0.000 0.0 1 +RKM const_36 C27 C28 N8 C26 0.000 0.0 1 +RKM const_37 C25 C26 N8 C28 0.000 0.0 1 +RKM const_38 C36 C29 N9 C30 180.000 0.0 1 +RKM const_39 C31 C30 N9 C29 0.000 0.0 1 +RKM const_40 C5 C6 C7 C8 0.000 0.0 1 +RKM const_41 N4 C7 C8 C9 0.000 0.0 1 +RKM const_42 C36 C29 C32 C33 0.000 0.0 1 +RKM const_43 N9 C30 C31 N10 0.000 0.0 1 +RKM const_44 C30 C31 N10 C32 0.000 0.0 1 +RKM const_45 C29 C32 N10 C31 0.000 0.0 1 +RKM const_46 C29 C32 C33 C34 0.000 0.0 1 +RKM const_47 C32 C33 C34 C35 0.000 0.0 1 +RKM const_48 C33 C34 C35 N11 180.000 0.0 1 +RKM const_49 C36 C35 N11 C37 0.000 0.0 1 +RKM const_50 C38 C37 N11 C35 0.000 0.0 1 +RKM const_51 C10 C8 C9 C11 0.000 0.0 1 +RKM const_52 N1 C10 C8 C9 0.000 0.0 1 +RKM const_53 C12 C11 C9 C8 0.000 0.0 1 +RKM const_54 C9 C11 C12 N1 0.000 0.0 1 +RKM const_55 C11 C12 N1 C10 0.000 0.0 1 +RKM const_56 N2 C1 C10 N1 0.000 0.0 1 +RKM const_57 C8 C10 N1 C12 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +RKM plan-12 RU 0.060 +RKM plan-12 N5 0.060 +RKM plan-12 C19 0.060 +RKM plan-12 C20 0.060 +RKM plan-13 RU 0.060 +RKM plan-13 N8 0.060 +RKM plan-13 C26 0.060 +RKM plan-13 C28 0.060 +RKM plan-14 RU 0.060 +RKM plan-14 N12 0.060 +RKM plan-14 C38 0.060 +RKM plan-14 C36 0.060 +RKM plan-15 RU 0.060 +RKM plan-15 N1 0.060 +RKM plan-15 C12 0.060 +RKM plan-15 C10 0.060 +RKM plan-16 RU 0.060 +RKM plan-16 N2 0.060 +RKM plan-16 C1 0.060 +RKM plan-16 C2 0.060 +RKM plan-17 RU 0.060 +RKM plan-17 N9 0.060 +RKM plan-17 C29 0.060 +RKM plan-17 C30 0.060 +RKM plan-1 C13 0.020 +RKM plan-1 C14 0.020 +RKM plan-1 C15 0.020 +RKM plan-1 C16 0.020 +RKM plan-1 C17 0.020 +RKM plan-1 C18 0.020 +RKM plan-1 C39 0.020 +RKM plan-1 H14 0.020 +RKM plan-1 H16 0.020 +RKM plan-1 H18 0.020 +RKM plan-1 N3 0.020 +RKM plan-1 N4 0.020 +RKM plan-2 C13 0.020 +RKM plan-2 C14 0.020 +RKM plan-2 C15 0.020 +RKM plan-2 C16 0.020 +RKM plan-2 C5 0.020 +RKM plan-2 C6 0.020 +RKM plan-2 C7 0.020 +RKM plan-2 C8 0.020 +RKM plan-2 N3 0.020 +RKM plan-2 N4 0.020 +RKM plan-3 C1 0.020 +RKM plan-3 C10 0.020 +RKM plan-3 C4 0.020 +RKM plan-3 C5 0.020 +RKM plan-3 C6 0.020 +RKM plan-3 C7 0.020 +RKM plan-3 C8 0.020 +RKM plan-3 C9 0.020 +RKM plan-3 N1 0.020 +RKM plan-3 N2 0.020 +RKM plan-3 N3 0.020 +RKM plan-3 N4 0.020 +RKM plan-4 C1 0.020 +RKM plan-4 C10 0.020 +RKM plan-4 C2 0.020 +RKM plan-4 C3 0.020 +RKM plan-4 C4 0.020 +RKM plan-4 C5 0.020 +RKM plan-4 C6 0.020 +RKM plan-4 H2 0.020 +RKM plan-4 H3 0.020 +RKM plan-4 H4 0.020 +RKM plan-4 N2 0.020 +RKM plan-5 C29 0.020 +RKM plan-5 C34 0.020 +RKM plan-5 C35 0.020 +RKM plan-5 C36 0.020 +RKM plan-5 C37 0.020 +RKM plan-5 C38 0.020 +RKM plan-5 H37 0.020 +RKM plan-5 H38 0.020 +RKM plan-5 N11 0.020 +RKM plan-5 N12 0.020 +RKM plan-6 C29 0.020 +RKM plan-6 C32 0.020 +RKM plan-6 C33 0.020 +RKM plan-6 C34 0.020 +RKM plan-6 C35 0.020 +RKM plan-6 C36 0.020 +RKM plan-6 H33 0.020 +RKM plan-6 H34 0.020 +RKM plan-6 N10 0.020 +RKM plan-6 N11 0.020 +RKM plan-6 N12 0.020 +RKM plan-6 N9 0.020 +RKM plan-7 C19 0.020 +RKM plan-7 C20 0.020 +RKM plan-7 C21 0.020 +RKM plan-7 C22 0.020 +RKM plan-7 C23 0.020 +RKM plan-7 C26 0.020 +RKM plan-7 H20 0.020 +RKM plan-7 H21 0.020 +RKM plan-7 N5 0.020 +RKM plan-7 N6 0.020 +RKM plan-8 C19 0.020 +RKM plan-8 C22 0.020 +RKM plan-8 C23 0.020 +RKM plan-8 C24 0.020 +RKM plan-8 C25 0.020 +RKM plan-8 C26 0.020 +RKM plan-8 H23 0.020 +RKM plan-8 H24 0.020 +RKM plan-8 N5 0.020 +RKM plan-8 N6 0.020 +RKM plan-8 N7 0.020 +RKM plan-8 N8 0.020 +RKM plan-9 C19 0.020 +RKM plan-9 C24 0.020 +RKM plan-9 C25 0.020 +RKM plan-9 C26 0.020 +RKM plan-9 C27 0.020 +RKM plan-9 C28 0.020 +RKM plan-9 H27 0.020 +RKM plan-9 H28 0.020 +RKM plan-9 N7 0.020 +RKM plan-9 N8 0.020 +RKM plan-10 C29 0.020 +RKM plan-10 C30 0.020 +RKM plan-10 C31 0.020 +RKM plan-10 C32 0.020 +RKM plan-10 C33 0.020 +RKM plan-10 C36 0.020 +RKM plan-10 H30 0.020 +RKM plan-10 H31 0.020 +RKM plan-10 N10 0.020 +RKM plan-10 N9 0.020 +RKM plan-11 C1 0.020 +RKM plan-11 C10 0.020 +RKM plan-11 C11 0.020 +RKM plan-11 C12 0.020 +RKM plan-11 C7 0.020 +RKM plan-11 C8 0.020 +RKM plan-11 C9 0.020 +RKM plan-11 H11 0.020 +RKM plan-11 H12 0.020 +RKM plan-11 H9 0.020 +RKM plan-11 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RKM ring-1 C14 YES +RKM ring-1 C13 YES +RKM ring-1 C18 YES +RKM ring-1 C17 YES +RKM ring-1 C16 YES +RKM ring-1 C15 YES +RKM ring-2 C13 YES +RKM ring-2 N4 YES +RKM ring-2 C7 YES +RKM ring-2 C15 YES +RKM ring-2 N3 YES +RKM ring-2 C6 YES +RKM ring-3 C7 YES +RKM ring-3 C8 YES +RKM ring-3 C10 YES +RKM ring-3 C6 YES +RKM ring-3 C5 YES +RKM ring-3 C1 YES +RKM ring-4 C5 YES +RKM ring-4 C1 YES +RKM ring-4 C4 YES +RKM ring-4 C3 YES +RKM ring-4 C2 YES +RKM ring-4 N2 YES +RKM ring-5 N12 YES +RKM ring-5 C36 YES +RKM ring-5 C38 YES +RKM ring-5 C35 YES +RKM ring-5 N11 YES +RKM ring-5 C37 YES +RKM ring-6 C36 YES +RKM ring-6 C29 YES +RKM ring-6 C32 YES +RKM ring-6 C33 YES +RKM ring-6 C34 YES +RKM ring-6 C35 YES +RKM ring-7 N5 YES +RKM ring-7 C20 YES +RKM ring-7 C21 YES +RKM ring-7 N6 YES +RKM ring-7 C19 YES +RKM ring-7 C22 YES +RKM ring-8 C19 YES +RKM ring-8 C22 YES +RKM ring-8 C23 YES +RKM ring-8 C24 YES +RKM ring-8 C25 YES +RKM ring-8 C26 YES +RKM ring-9 C25 YES +RKM ring-9 N7 YES +RKM ring-9 C27 YES +RKM ring-9 C28 YES +RKM ring-9 C26 YES +RKM ring-9 N8 YES +RKM ring-10 N9 YES +RKM ring-10 C29 YES +RKM ring-10 C30 YES +RKM ring-10 C31 YES +RKM ring-10 N10 YES +RKM ring-10 C32 YES +RKM ring-11 C8 YES +RKM ring-11 C9 YES +RKM ring-11 C11 YES +RKM ring-11 C12 YES +RKM ring-11 C10 YES +RKM ring-11 N1 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RKM acedrg 311 'dictionary generator' +RKM 'acedrg_database' 12 'data source' +RKM rdkit 2019.09.1 'Chemoinformatics tool' +RKM servalcat 0.4.93 'optimization tool' +RKM metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RKP.cif b/r/RKP.cif new file mode 100644 index 000000000..f7dd43b36 --- /dev/null +++ b/r/RKP.cif @@ -0,0 +1,756 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RKP RKP "Lambda-Ru(phen)2(dppz) complex" NON-POLYMER 76 50 . + +data_comp_RKP +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RKP RU RU RU RU 0.00 9.634 9.589 0.006 +RKP C1 C1 C CR66 0 11.764 11.281 -0.706 +RKP N1 N1 N NRD6 1 10.390 11.003 1.248 +RKP C2 C2 C CR16 0 11.418 9.874 -2.480 +RKP N2 N2 N NRD6 1 11.082 10.248 -1.254 +RKP C3 C3 C CR16 0 12.430 10.484 -3.234 +RKP N3 N3 N NRD6 0 14.473 13.683 -1.420 +RKP C4 C4 C CR16 0 13.122 11.530 -2.684 +RKP N4 N4 N NRD6 0 13.751 14.473 1.196 +RKP C5 C5 C CR66 0 12.802 11.959 -1.390 +RKP N5 N5 N NRD6 1 10.854 8.195 0.863 +RKP C6 C6 C CR66 0 13.504 13.070 -0.747 +RKP C7 C7 C CR66 0 13.139 13.469 0.574 +RKP C8 C8 C CR66 0 12.066 12.763 1.274 +RKP N8 N8 N NRD6 1 8.270 8.933 1.377 +RKP C9 C9 C CR16 0 11.670 13.115 2.571 +RKP N9 N9 N NRD6 1 8.311 10.888 -0.841 +RKP C10 C10 C CR66 0 11.390 11.689 0.646 +RKP C11 C11 C CR16 0 10.659 12.418 3.176 +RKP C12 C12 C CR16 0 10.049 11.369 2.475 +RKP N12 N12 N NRD6 1 8.893 8.266 -1.359 +RKP C13 C13 C CR66 0 14.738 15.105 0.522 +RKP C14 C14 C CR16 0 15.430 16.186 1.132 +RKP C15 C15 C CR66 0 15.103 14.706 -0.800 +RKP C16 C16 C CR16 0 16.148 15.402 -1.467 +RKP C17 C17 C CR16 0 16.786 16.433 -0.847 +RKP C18 C18 C CR16 0 16.425 16.827 0.459 +RKP C19 C19 C CR66 0 10.206 7.595 1.896 +RKP C20 C20 C CR16 0 12.104 7.828 0.623 +RKP C21 C21 C CR16 0 12.787 6.862 1.376 +RKP C22 C22 C CR66 0 10.816 6.613 2.705 +RKP C23 C23 C CR16 0 10.076 6.022 3.777 +RKP C24 C24 C CR16 0 8.808 6.385 4.030 +RKP C25 C25 C CR66 0 8.148 7.375 3.237 +RKP C26 C26 C CR66 0 8.839 7.985 2.168 +RKP C27 C27 C CR16 0 6.258 8.728 2.677 +RKP C28 C28 C CR16 0 7.019 9.281 1.637 +RKP C29 C29 C CR66 0 7.668 10.278 -1.870 +RKP C30 C30 C CR16 0 8.018 12.157 -0.598 +RKP C31 C31 C CR16 0 7.090 12.897 -1.344 +RKP C32 C32 C CR66 0 6.719 10.945 -2.673 +RKP C33 C33 C CR16 0 6.080 10.241 -3.743 +RKP C34 C34 C CR16 0 6.366 8.955 -3.998 +RKP C35 C35 C CR66 0 7.321 8.238 -3.211 +RKP C36 C36 C CR66 0 7.976 8.891 -2.145 +RKP C37 C37 C CR16 0 8.565 6.272 -2.660 +RKP C38 C38 C CR16 0 9.166 6.997 -1.622 +RKP C41 C41 C CR16 0 12.142 6.262 2.408 +RKP C42 C42 C CR16 0 6.825 7.782 3.468 +RKP C43 C43 C CR16 0 6.448 12.289 -2.374 +RKP C44 C44 C CR16 0 7.648 6.893 -3.445 +RKP H2 H2 H H 0 10.949 9.157 -2.867 +RKP H3 H3 H H 0 12.628 10.179 -4.101 +RKP H4 H4 H H 0 13.806 11.952 -3.177 +RKP H9 H9 H H 0 12.091 13.823 3.028 +RKP H11 H11 H H 0 10.376 12.637 4.046 +RKP H12 H12 H H 0 9.355 10.897 2.899 +RKP H14 H14 H H 0 15.196 16.458 2.005 +RKP H16 H16 H H 0 16.397 15.146 -2.341 +RKP H17 H17 H H 0 17.478 16.889 -1.298 +RKP H18 H18 H H 0 16.879 17.544 0.872 +RKP H20 H20 H H 0 12.558 8.240 -0.091 +RKP H21 H21 H H 0 13.677 6.635 1.167 +RKP H23 H23 H H 0 10.488 5.367 4.314 +RKP H24 H24 H H 0 8.342 5.981 4.742 +RKP H27 H27 H H 0 5.372 9.009 2.822 +RKP H28 H28 H H 0 6.620 9.936 1.093 +RKP H30 H30 H H 0 8.460 12.585 0.114 +RKP H31 H31 H H 0 6.917 13.798 -1.133 +RKP H33 H33 H H 0 5.447 10.692 -4.275 +RKP H34 H34 H H 0 5.932 8.514 -4.708 +RKP H37 H37 H H 0 8.792 5.370 -2.807 +RKP H38 H38 H H 0 9.801 6.560 -1.081 +RKP H41 H41 H H 0 12.581 5.611 2.927 +RKP H42 H42 H H 0 6.333 7.397 4.172 +RKP H43 H43 H H 0 5.820 12.766 -2.888 +RKP H44 H44 H H 0 7.232 6.425 -4.147 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RKP C1 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +RKP N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RKP C2 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RKP N2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RKP C3 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RKP N3 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +RKP C4 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +RKP N4 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +RKP C5 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +RKP N5 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RKP C6 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +RKP C7 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +RKP C8 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +RKP N8 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RKP C9 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +RKP N9 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RKP C10 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +RKP C11 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RKP C12 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RKP N12 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RKP C13 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +RKP C14 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RKP C15 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +RKP C16 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RKP C17 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +RKP C18 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +RKP C19 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +RKP C20 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RKP C21 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RKP C22 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +RKP C23 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +RKP C24 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +RKP C25 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +RKP C26 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +RKP C27 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RKP C28 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RKP C29 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +RKP C30 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RKP C31 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RKP C32 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +RKP C33 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +RKP C34 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +RKP C35 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +RKP C36 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +RKP C37 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RKP C38 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RKP C41 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +RKP C42 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +RKP C43 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +RKP C44 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +RKP H2 H(C[6a]C[6a]N[6a]) +RKP H3 H(C[6a]C[6a]2) +RKP H4 H(C[6a]C[6a,6a]C[6a]) +RKP H9 H(C[6a]C[6a,6a]C[6a]) +RKP H11 H(C[6a]C[6a]2) +RKP H12 H(C[6a]C[6a]N[6a]) +RKP H14 H(C[6a]C[6a,6a]C[6a]) +RKP H16 H(C[6a]C[6a,6a]C[6a]) +RKP H17 H(C[6a]C[6a]2) +RKP H18 H(C[6a]C[6a]2) +RKP H20 H(C[6a]C[6a]N[6a]) +RKP H21 H(C[6a]C[6a]2) +RKP H23 H(C[6a]C[6a,6a]C[6a]) +RKP H24 H(C[6a]C[6a,6a]C[6a]) +RKP H27 H(C[6a]C[6a]2) +RKP H28 H(C[6a]C[6a]N[6a]) +RKP H30 H(C[6a]C[6a]N[6a]) +RKP H31 H(C[6a]C[6a]2) +RKP H33 H(C[6a]C[6a,6a]C[6a]) +RKP H34 H(C[6a]C[6a,6a]C[6a]) +RKP H37 H(C[6a]C[6a]2) +RKP H38 H(C[6a]C[6a]N[6a]) +RKP H41 H(C[6a]C[6a,6a]C[6a]) +RKP H42 H(C[6a]C[6a,6a]C[6a]) +RKP H43 H(C[6a]C[6a,6a]C[6a]) +RKP H44 H(C[6a]C[6a,6a]C[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RKP RU N1 SINGLE n 2.07 0.06 2.07 0.06 +RKP RU N2 SINGLE n 2.07 0.06 2.07 0.06 +RKP RU N5 SINGLE n 2.07 0.06 2.07 0.06 +RKP RU N8 SINGLE n 2.07 0.06 2.07 0.06 +RKP RU N9 SINGLE n 2.07 0.06 2.07 0.06 +RKP RU N12 SINGLE n 2.07 0.06 2.07 0.06 +RKP C1 N2 DOUBLE y 1.352 0.0100 1.352 0.0100 +RKP C1 C5 SINGLE y 1.416 0.0200 1.416 0.0200 +RKP C1 C10 SINGLE y 1.452 0.0200 1.452 0.0200 +RKP N1 C10 DOUBLE y 1.352 0.0100 1.352 0.0100 +RKP N1 C12 SINGLE y 1.325 0.0104 1.325 0.0104 +RKP C2 N2 SINGLE y 1.325 0.0104 1.325 0.0104 +RKP C2 C3 DOUBLE y 1.402 0.0103 1.402 0.0103 +RKP C3 C4 SINGLE y 1.369 0.0100 1.369 0.0100 +RKP N3 C6 DOUBLE y 1.329 0.0100 1.329 0.0100 +RKP N3 C15 SINGLE y 1.353 0.0100 1.353 0.0100 +RKP C4 C5 DOUBLE y 1.398 0.0100 1.398 0.0100 +RKP N4 C7 DOUBLE y 1.329 0.0100 1.329 0.0100 +RKP N4 C13 SINGLE y 1.353 0.0100 1.353 0.0100 +RKP C5 C6 SINGLE y 1.460 0.0100 1.460 0.0100 +RKP N5 C19 DOUBLE y 1.358 0.0123 1.358 0.0123 +RKP N5 C20 SINGLE y 1.325 0.0104 1.325 0.0104 +RKP C6 C7 SINGLE y 1.425 0.0100 1.425 0.0100 +RKP C7 C8 SINGLE y 1.460 0.0100 1.460 0.0100 +RKP C8 C9 DOUBLE y 1.398 0.0100 1.398 0.0100 +RKP C8 C10 SINGLE y 1.416 0.0200 1.416 0.0200 +RKP N8 C26 DOUBLE y 1.358 0.0123 1.358 0.0123 +RKP N8 C28 SINGLE y 1.325 0.0104 1.325 0.0104 +RKP C9 C11 SINGLE y 1.369 0.0100 1.369 0.0100 +RKP N9 C29 DOUBLE y 1.358 0.0123 1.358 0.0123 +RKP N9 C30 SINGLE y 1.325 0.0104 1.325 0.0104 +RKP C11 C12 DOUBLE y 1.402 0.0103 1.402 0.0103 +RKP N12 C36 DOUBLE y 1.358 0.0123 1.358 0.0123 +RKP N12 C38 SINGLE y 1.325 0.0104 1.325 0.0104 +RKP C13 C14 DOUBLE y 1.422 0.0100 1.422 0.0100 +RKP C13 C15 SINGLE y 1.430 0.0100 1.430 0.0100 +RKP C14 C18 SINGLE y 1.361 0.0106 1.361 0.0106 +RKP C15 C16 DOUBLE y 1.422 0.0100 1.422 0.0100 +RKP C16 C17 SINGLE y 1.361 0.0106 1.361 0.0106 +RKP C17 C18 DOUBLE y 1.410 0.0124 1.410 0.0124 +RKP C19 C22 SINGLE y 1.411 0.0106 1.411 0.0106 +RKP C19 C26 SINGLE y 1.445 0.0118 1.445 0.0118 +RKP C20 C21 DOUBLE y 1.402 0.0103 1.402 0.0103 +RKP C21 C41 SINGLE y 1.357 0.0130 1.357 0.0130 +RKP C22 C23 SINGLE y 1.430 0.0157 1.430 0.0157 +RKP C22 C41 DOUBLE y 1.402 0.0145 1.402 0.0145 +RKP C23 C24 DOUBLE y 1.341 0.0158 1.341 0.0158 +RKP C24 C25 SINGLE y 1.430 0.0157 1.430 0.0157 +RKP C25 C26 SINGLE y 1.411 0.0106 1.411 0.0106 +RKP C25 C42 DOUBLE y 1.402 0.0145 1.402 0.0145 +RKP C27 C28 DOUBLE y 1.402 0.0103 1.402 0.0103 +RKP C27 C42 SINGLE y 1.357 0.0130 1.357 0.0130 +RKP C29 C32 SINGLE y 1.411 0.0106 1.411 0.0106 +RKP C29 C36 SINGLE y 1.445 0.0118 1.445 0.0118 +RKP C30 C31 DOUBLE y 1.402 0.0103 1.402 0.0103 +RKP C31 C43 SINGLE y 1.357 0.0130 1.357 0.0130 +RKP C32 C33 SINGLE y 1.430 0.0157 1.430 0.0157 +RKP C32 C43 DOUBLE y 1.402 0.0145 1.402 0.0145 +RKP C33 C34 DOUBLE y 1.341 0.0158 1.341 0.0158 +RKP C34 C35 SINGLE y 1.430 0.0157 1.430 0.0157 +RKP C35 C36 SINGLE y 1.411 0.0106 1.411 0.0106 +RKP C35 C44 DOUBLE y 1.402 0.0145 1.402 0.0145 +RKP C37 C38 DOUBLE y 1.402 0.0103 1.402 0.0103 +RKP C37 C44 SINGLE y 1.357 0.0130 1.357 0.0130 +RKP C2 H2 SINGLE n 1.085 0.0150 0.942 0.0200 +RKP C3 H3 SINGLE n 1.085 0.0150 0.941 0.0183 +RKP C4 H4 SINGLE n 1.085 0.0150 0.943 0.0165 +RKP C9 H9 SINGLE n 1.085 0.0150 0.943 0.0165 +RKP C11 H11 SINGLE n 1.085 0.0150 0.941 0.0183 +RKP C12 H12 SINGLE n 1.085 0.0150 0.942 0.0200 +RKP C14 H14 SINGLE n 1.085 0.0150 0.944 0.0200 +RKP C16 H16 SINGLE n 1.085 0.0150 0.944 0.0200 +RKP C17 H17 SINGLE n 1.085 0.0150 0.944 0.0200 +RKP C18 H18 SINGLE n 1.085 0.0150 0.944 0.0200 +RKP C20 H20 SINGLE n 1.085 0.0150 0.942 0.0200 +RKP C21 H21 SINGLE n 1.085 0.0150 0.941 0.0183 +RKP C23 H23 SINGLE n 1.085 0.0150 0.942 0.0181 +RKP C24 H24 SINGLE n 1.085 0.0150 0.942 0.0181 +RKP C27 H27 SINGLE n 1.085 0.0150 0.941 0.0183 +RKP C28 H28 SINGLE n 1.085 0.0150 0.942 0.0200 +RKP C30 H30 SINGLE n 1.085 0.0150 0.942 0.0200 +RKP C31 H31 SINGLE n 1.085 0.0150 0.941 0.0183 +RKP C33 H33 SINGLE n 1.085 0.0150 0.942 0.0181 +RKP C34 H34 SINGLE n 1.085 0.0150 0.942 0.0181 +RKP C37 H37 SINGLE n 1.085 0.0150 0.941 0.0183 +RKP C38 H38 SINGLE n 1.085 0.0150 0.942 0.0200 +RKP C41 H41 SINGLE n 1.085 0.0150 0.941 0.0175 +RKP C42 H42 SINGLE n 1.085 0.0150 0.941 0.0175 +RKP C43 H43 SINGLE n 1.085 0.0150 0.941 0.0175 +RKP C44 H44 SINGLE n 1.085 0.0150 0.941 0.0175 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RKP RU N1 C10 121.4075 5.0 +RKP RU N1 C12 121.4075 5.0 +RKP RU N2 C1 121.4075 5.0 +RKP RU N2 C2 121.4075 5.0 +RKP RU N5 C19 121.2295 5.0 +RKP RU N5 C20 121.2295 5.0 +RKP RU N8 C26 121.2295 5.0 +RKP RU N8 C28 121.2295 5.0 +RKP RU N9 C29 121.2295 5.0 +RKP RU N9 C30 121.2295 5.0 +RKP RU N12 C36 121.2295 5.0 +RKP RU N12 C38 121.2295 5.0 +RKP N2 C1 C5 122.586 1.50 +RKP N2 C1 C10 117.460 1.50 +RKP C5 C1 C10 119.954 1.50 +RKP C10 N1 C12 117.185 1.50 +RKP N2 C2 C3 124.071 1.50 +RKP N2 C2 H2 117.760 1.50 +RKP C3 C2 H2 118.169 1.50 +RKP C1 N2 C2 117.185 1.50 +RKP C2 C3 C4 118.678 1.50 +RKP C2 C3 H3 120.472 1.50 +RKP C4 C3 H3 120.851 1.50 +RKP C6 N3 C15 116.796 1.50 +RKP C3 C4 C5 119.240 1.50 +RKP C3 C4 H4 120.391 1.50 +RKP C5 C4 H4 120.369 1.50 +RKP C7 N4 C13 116.796 1.50 +RKP C1 C5 C4 118.239 1.50 +RKP C1 C5 C6 120.424 1.50 +RKP C4 C5 C6 121.337 1.50 +RKP C19 N5 C20 117.541 1.50 +RKP N3 C6 C5 118.567 1.50 +RKP N3 C6 C7 121.811 1.50 +RKP C5 C6 C7 119.623 1.50 +RKP N4 C7 C6 121.811 1.50 +RKP N4 C7 C8 118.567 1.50 +RKP C6 C7 C8 119.623 1.50 +RKP C7 C8 C9 121.337 1.50 +RKP C7 C8 C10 120.424 1.50 +RKP C9 C8 C10 118.239 1.50 +RKP C26 N8 C28 117.541 1.50 +RKP C8 C9 C11 119.240 1.50 +RKP C8 C9 H9 120.369 1.50 +RKP C11 C9 H9 120.391 1.50 +RKP C29 N9 C30 117.541 1.50 +RKP C1 C10 N1 117.460 1.50 +RKP C1 C10 C8 119.954 1.50 +RKP N1 C10 C8 122.586 1.50 +RKP C9 C11 C12 118.678 1.50 +RKP C9 C11 H11 120.850 1.50 +RKP C12 C11 H11 120.472 1.50 +RKP N1 C12 C11 124.071 1.50 +RKP N1 C12 H12 117.760 1.50 +RKP C11 C12 H12 118.169 1.50 +RKP C36 N12 C38 117.541 1.50 +RKP N4 C13 C14 119.544 1.50 +RKP N4 C13 C15 121.394 1.50 +RKP C14 C13 C15 119.062 1.50 +RKP C13 C14 C18 120.142 1.50 +RKP C13 C14 H14 119.652 1.53 +RKP C18 C14 H14 120.207 1.50 +RKP N3 C15 C13 121.394 1.50 +RKP N3 C15 C16 119.544 1.50 +RKP C13 C15 C16 119.062 1.50 +RKP C15 C16 C17 120.142 1.50 +RKP C15 C16 H16 119.652 1.53 +RKP C17 C16 H16 120.207 1.50 +RKP C16 C17 C18 120.796 1.50 +RKP C16 C17 H17 119.521 1.50 +RKP C18 C17 H17 119.683 1.50 +RKP C14 C18 C17 120.796 1.50 +RKP C14 C18 H18 119.521 1.50 +RKP C17 C18 H18 119.683 1.50 +RKP N5 C19 C22 122.294 1.50 +RKP N5 C19 C26 118.538 1.50 +RKP C22 C19 C26 119.168 1.50 +RKP N5 C20 C21 124.025 1.50 +RKP N5 C20 H20 117.783 1.50 +RKP C21 C20 H20 118.192 1.50 +RKP C20 C21 C41 118.847 1.50 +RKP C20 C21 H21 120.469 1.50 +RKP C41 C21 H21 120.684 1.50 +RKP C19 C22 C23 119.660 1.50 +RKP C19 C22 C41 117.387 1.50 +RKP C23 C22 C41 122.953 1.50 +RKP C22 C23 C24 121.167 1.50 +RKP C22 C23 H23 119.198 1.50 +RKP C24 C23 H23 119.635 1.50 +RKP C23 C24 C25 121.167 1.50 +RKP C23 C24 H24 119.635 1.50 +RKP C25 C24 H24 119.198 1.50 +RKP C24 C25 C26 119.660 1.50 +RKP C24 C25 C42 122.953 1.50 +RKP C26 C25 C42 117.387 1.50 +RKP N8 C26 C19 118.538 1.50 +RKP N8 C26 C25 122.294 1.50 +RKP C19 C26 C25 119.168 1.50 +RKP C28 C27 C42 118.847 1.50 +RKP C28 C27 H27 120.469 1.50 +RKP C42 C27 H27 120.684 1.50 +RKP N8 C28 C27 124.025 1.50 +RKP N8 C28 H28 117.783 1.50 +RKP C27 C28 H28 118.192 1.50 +RKP N9 C29 C32 122.294 1.50 +RKP N9 C29 C36 118.538 1.50 +RKP C32 C29 C36 119.168 1.50 +RKP N9 C30 C31 124.025 1.50 +RKP N9 C30 H30 117.783 1.50 +RKP C31 C30 H30 118.192 1.50 +RKP C30 C31 C43 118.847 1.50 +RKP C30 C31 H31 120.469 1.50 +RKP C43 C31 H31 120.684 1.50 +RKP C29 C32 C33 119.660 1.50 +RKP C29 C32 C43 117.387 1.50 +RKP C33 C32 C43 122.953 1.50 +RKP C32 C33 C34 121.167 1.50 +RKP C32 C33 H33 119.198 1.50 +RKP C34 C33 H33 119.635 1.50 +RKP C33 C34 C35 121.167 1.50 +RKP C33 C34 H34 119.635 1.50 +RKP C35 C34 H34 119.198 1.50 +RKP C34 C35 C36 119.660 1.50 +RKP C34 C35 C44 122.953 1.50 +RKP C36 C35 C44 117.387 1.50 +RKP N12 C36 C29 118.538 1.50 +RKP N12 C36 C35 122.294 1.50 +RKP C29 C36 C35 119.168 1.50 +RKP C38 C37 C44 118.847 1.50 +RKP C38 C37 H37 120.469 1.50 +RKP C44 C37 H37 120.684 1.50 +RKP N12 C38 C37 124.025 1.50 +RKP N12 C38 H38 117.783 1.50 +RKP C37 C38 H38 118.192 1.50 +RKP C21 C41 C22 119.906 1.50 +RKP C21 C41 H41 120.215 1.50 +RKP C22 C41 H41 119.879 1.50 +RKP C25 C42 C27 119.906 1.50 +RKP C25 C42 H42 119.879 1.50 +RKP C27 C42 H42 120.215 1.50 +RKP C31 C43 C32 119.906 1.50 +RKP C31 C43 H43 120.215 1.50 +RKP C32 C43 H43 119.879 1.50 +RKP C35 C44 C37 119.906 1.50 +RKP C35 C44 H44 119.879 1.50 +RKP C37 C44 H44 120.215 1.50 +RKP N1 RU N2 90.0 2.69 +RKP N1 RU N5 90.0 2.69 +RKP N1 RU N8 90.0 2.69 +RKP N1 RU N9 90.0 2.69 +RKP N1 RU N12 180.0 3.12 +RKP N2 RU N5 90.0 2.69 +RKP N2 RU N8 180.0 3.12 +RKP N2 RU N9 90.0 2.69 +RKP N2 RU N12 90.0 2.69 +RKP N5 RU N8 90.0 2.69 +RKP N5 RU N9 180.0 3.12 +RKP N5 RU N12 90.0 2.69 +RKP N8 RU N9 90.0 2.69 +RKP N8 RU N12 90.0 2.69 +RKP N9 RU N12 90.0 2.69 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +RKP const_0 N2 C1 C10 N1 0.000 0.0 1 +RKP const_1 C5 C1 N2 C2 0.000 0.0 1 +RKP const_2 N2 C1 C5 C4 0.000 0.0 1 +RKP const_3 N3 C6 C7 N4 0.000 0.0 1 +RKP const_4 N4 C7 C8 C9 0.000 0.0 1 +RKP const_5 C7 C8 C9 C11 180.000 0.0 1 +RKP const_6 C1 C10 C8 C7 0.000 0.0 1 +RKP const_7 C19 C26 N8 C28 180.000 0.0 1 +RKP const_8 C27 C28 N8 C26 0.000 0.0 1 +RKP const_9 C12 C11 C9 C8 0.000 0.0 1 +RKP const_10 C32 C29 N9 C30 0.000 0.0 1 +RKP const_11 C31 C30 N9 C29 0.000 0.0 1 +RKP const_12 C9 C11 C12 N1 0.000 0.0 1 +RKP const_13 C29 C36 N12 C38 180.000 0.0 1 +RKP const_14 C37 C38 N12 C36 0.000 0.0 1 +RKP const_15 C1 C10 N1 C12 180.000 0.0 1 +RKP const_16 C11 C12 N1 C10 0.000 0.0 1 +RKP const_17 N4 C13 C14 C18 180.000 0.0 1 +RKP const_18 N4 C13 C15 N3 0.000 0.0 1 +RKP const_19 C13 C14 C18 C17 0.000 0.0 1 +RKP const_20 N3 C15 C16 C17 180.000 0.0 1 +RKP const_21 C15 C16 C17 C18 0.000 0.0 1 +RKP const_22 C16 C17 C18 C14 0.000 0.0 1 +RKP const_23 N5 C19 C22 C23 180.000 0.0 1 +RKP const_24 N5 C19 C26 N8 0.000 0.0 1 +RKP const_25 N5 C20 C21 C41 0.000 0.0 1 +RKP const_26 C20 C21 C41 C22 0.000 0.0 1 +RKP const_27 C19 C22 C23 C24 0.000 0.0 1 +RKP const_28 C19 C22 C41 C21 0.000 0.0 1 +RKP const_29 C3 C2 N2 C1 0.000 0.0 1 +RKP const_30 N2 C2 C3 C4 0.000 0.0 1 +RKP const_31 C22 C23 C24 C25 0.000 0.0 1 +RKP const_32 C23 C24 C25 C26 0.000 0.0 1 +RKP const_33 C24 C25 C26 N8 180.000 0.0 1 +RKP const_34 C24 C25 C42 C27 180.000 0.0 1 +RKP const_35 C42 C27 C28 N8 0.000 0.0 1 +RKP const_36 C28 C27 C42 C25 0.000 0.0 1 +RKP const_37 N9 C29 C32 C33 180.000 0.0 1 +RKP const_38 N9 C29 C36 N12 0.000 0.0 1 +RKP const_39 N9 C30 C31 C43 0.000 0.0 1 +RKP const_40 C30 C31 C43 C32 0.000 0.0 1 +RKP const_41 C29 C32 C33 C34 0.000 0.0 1 +RKP const_42 C29 C32 C43 C31 0.000 0.0 1 +RKP const_43 C32 C33 C34 C35 0.000 0.0 1 +RKP const_44 C33 C34 C35 C36 0.000 0.0 1 +RKP const_45 C34 C35 C36 N12 180.000 0.0 1 +RKP const_46 C34 C35 C44 C37 180.000 0.0 1 +RKP const_47 C44 C37 C38 N12 0.000 0.0 1 +RKP const_48 C38 C37 C44 C35 0.000 0.0 1 +RKP const_49 C2 C3 C4 C5 0.000 0.0 1 +RKP const_50 C5 C6 N3 C15 180.000 0.0 1 +RKP const_51 C13 C15 N3 C6 0.000 0.0 1 +RKP const_52 C3 C4 C5 C1 0.000 0.0 1 +RKP const_53 C6 C7 N4 C13 0.000 0.0 1 +RKP const_54 C14 C13 N4 C7 180.000 0.0 1 +RKP const_55 C1 C5 C6 N3 180.000 0.0 1 +RKP const_56 C22 C19 N5 C20 0.000 0.0 1 +RKP const_57 C21 C20 N5 C19 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +RKP plan-12 RU 0.060 +RKP plan-12 N1 0.060 +RKP plan-12 C10 0.060 +RKP plan-12 C12 0.060 +RKP plan-13 RU 0.060 +RKP plan-13 N2 0.060 +RKP plan-13 C1 0.060 +RKP plan-13 C2 0.060 +RKP plan-14 RU 0.060 +RKP plan-14 N5 0.060 +RKP plan-14 C19 0.060 +RKP plan-14 C20 0.060 +RKP plan-15 RU 0.060 +RKP plan-15 N8 0.060 +RKP plan-15 C26 0.060 +RKP plan-15 C28 0.060 +RKP plan-16 RU 0.060 +RKP plan-16 N9 0.060 +RKP plan-16 C29 0.060 +RKP plan-16 C30 0.060 +RKP plan-17 RU 0.060 +RKP plan-17 N12 0.060 +RKP plan-17 C36 0.060 +RKP plan-17 C38 0.060 +RKP plan-1 C1 0.020 +RKP plan-1 C10 0.020 +RKP plan-1 C4 0.020 +RKP plan-1 C5 0.020 +RKP plan-1 C6 0.020 +RKP plan-1 C7 0.020 +RKP plan-1 C8 0.020 +RKP plan-1 C9 0.020 +RKP plan-1 N1 0.020 +RKP plan-1 N2 0.020 +RKP plan-1 N3 0.020 +RKP plan-1 N4 0.020 +RKP plan-2 C1 0.020 +RKP plan-2 C10 0.020 +RKP plan-2 C2 0.020 +RKP plan-2 C3 0.020 +RKP plan-2 C4 0.020 +RKP plan-2 C5 0.020 +RKP plan-2 C6 0.020 +RKP plan-2 H2 0.020 +RKP plan-2 H3 0.020 +RKP plan-2 H4 0.020 +RKP plan-2 N2 0.020 +RKP plan-3 C13 0.020 +RKP plan-3 C14 0.020 +RKP plan-3 C15 0.020 +RKP plan-3 C16 0.020 +RKP plan-3 C5 0.020 +RKP plan-3 C6 0.020 +RKP plan-3 C7 0.020 +RKP plan-3 C8 0.020 +RKP plan-3 N3 0.020 +RKP plan-3 N4 0.020 +RKP plan-4 C1 0.020 +RKP plan-4 C10 0.020 +RKP plan-4 C11 0.020 +RKP plan-4 C12 0.020 +RKP plan-4 C7 0.020 +RKP plan-4 C8 0.020 +RKP plan-4 C9 0.020 +RKP plan-4 H11 0.020 +RKP plan-4 H12 0.020 +RKP plan-4 H9 0.020 +RKP plan-4 N1 0.020 +RKP plan-5 C19 0.020 +RKP plan-5 C24 0.020 +RKP plan-5 C25 0.020 +RKP plan-5 C26 0.020 +RKP plan-5 C27 0.020 +RKP plan-5 C28 0.020 +RKP plan-5 C42 0.020 +RKP plan-5 H27 0.020 +RKP plan-5 H28 0.020 +RKP plan-5 H42 0.020 +RKP plan-5 N8 0.020 +RKP plan-6 C29 0.020 +RKP plan-6 C30 0.020 +RKP plan-6 C31 0.020 +RKP plan-6 C32 0.020 +RKP plan-6 C33 0.020 +RKP plan-6 C36 0.020 +RKP plan-6 C43 0.020 +RKP plan-6 H30 0.020 +RKP plan-6 H31 0.020 +RKP plan-6 H43 0.020 +RKP plan-6 N9 0.020 +RKP plan-7 C29 0.020 +RKP plan-7 C34 0.020 +RKP plan-7 C35 0.020 +RKP plan-7 C36 0.020 +RKP plan-7 C37 0.020 +RKP plan-7 C38 0.020 +RKP plan-7 C44 0.020 +RKP plan-7 H37 0.020 +RKP plan-7 H38 0.020 +RKP plan-7 H44 0.020 +RKP plan-7 N12 0.020 +RKP plan-8 C13 0.020 +RKP plan-8 C14 0.020 +RKP plan-8 C15 0.020 +RKP plan-8 C16 0.020 +RKP plan-8 C17 0.020 +RKP plan-8 C18 0.020 +RKP plan-8 H14 0.020 +RKP plan-8 H16 0.020 +RKP plan-8 H17 0.020 +RKP plan-8 H18 0.020 +RKP plan-8 N3 0.020 +RKP plan-8 N4 0.020 +RKP plan-9 C19 0.020 +RKP plan-9 C20 0.020 +RKP plan-9 C21 0.020 +RKP plan-9 C22 0.020 +RKP plan-9 C23 0.020 +RKP plan-9 C26 0.020 +RKP plan-9 C41 0.020 +RKP plan-9 H20 0.020 +RKP plan-9 H21 0.020 +RKP plan-9 H41 0.020 +RKP plan-9 N5 0.020 +RKP plan-10 C19 0.020 +RKP plan-10 C22 0.020 +RKP plan-10 C23 0.020 +RKP plan-10 C24 0.020 +RKP plan-10 C25 0.020 +RKP plan-10 C26 0.020 +RKP plan-10 C41 0.020 +RKP plan-10 C42 0.020 +RKP plan-10 H23 0.020 +RKP plan-10 H24 0.020 +RKP plan-10 N5 0.020 +RKP plan-10 N8 0.020 +RKP plan-11 C29 0.020 +RKP plan-11 C32 0.020 +RKP plan-11 C33 0.020 +RKP plan-11 C34 0.020 +RKP plan-11 C35 0.020 +RKP plan-11 C36 0.020 +RKP plan-11 C43 0.020 +RKP plan-11 C44 0.020 +RKP plan-11 H33 0.020 +RKP plan-11 H34 0.020 +RKP plan-11 N12 0.020 +RKP plan-11 N9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RKP ring-1 C1 YES +RKP ring-1 C5 YES +RKP ring-1 C6 YES +RKP ring-1 C7 YES +RKP ring-1 C8 YES +RKP ring-1 C10 YES +RKP ring-2 C1 YES +RKP ring-2 C2 YES +RKP ring-2 N2 YES +RKP ring-2 C3 YES +RKP ring-2 C4 YES +RKP ring-2 C5 YES +RKP ring-3 N3 YES +RKP ring-3 N4 YES +RKP ring-3 C6 YES +RKP ring-3 C7 YES +RKP ring-3 C13 YES +RKP ring-3 C15 YES +RKP ring-4 N1 YES +RKP ring-4 C8 YES +RKP ring-4 C9 YES +RKP ring-4 C10 YES +RKP ring-4 C11 YES +RKP ring-4 C12 YES +RKP ring-5 N8 YES +RKP ring-5 C25 YES +RKP ring-5 C26 YES +RKP ring-5 C27 YES +RKP ring-5 C28 YES +RKP ring-5 C42 YES +RKP ring-6 N9 YES +RKP ring-6 C29 YES +RKP ring-6 C30 YES +RKP ring-6 C31 YES +RKP ring-6 C32 YES +RKP ring-6 C43 YES +RKP ring-7 N12 YES +RKP ring-7 C35 YES +RKP ring-7 C36 YES +RKP ring-7 C37 YES +RKP ring-7 C38 YES +RKP ring-7 C44 YES +RKP ring-8 C13 YES +RKP ring-8 C14 YES +RKP ring-8 C15 YES +RKP ring-8 C16 YES +RKP ring-8 C17 YES +RKP ring-8 C18 YES +RKP ring-9 N5 YES +RKP ring-9 C19 YES +RKP ring-9 C20 YES +RKP ring-9 C21 YES +RKP ring-9 C22 YES +RKP ring-9 C41 YES +RKP ring-10 C19 YES +RKP ring-10 C22 YES +RKP ring-10 C23 YES +RKP ring-10 C24 YES +RKP ring-10 C25 YES +RKP ring-10 C26 YES +RKP ring-11 C29 YES +RKP ring-11 C32 YES +RKP ring-11 C33 YES +RKP ring-11 C34 YES +RKP ring-11 C35 YES +RKP ring-11 C36 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RKP acedrg 311 'dictionary generator' +RKP 'acedrg_database' 12 'data source' +RKP rdkit 2019.09.1 'Chemoinformatics tool' +RKP servalcat 0.4.93 'optimization tool' +RKP metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RLB.cif b/r/RLB.cif new file mode 100644 index 000000000..ac4014256 --- /dev/null +++ b/r/RLB.cif @@ -0,0 +1,688 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RLB RLB Lambda-[Ru(bpy)2dppz]2+ NON-POLYMER 72 46 . + +data_comp_RLB +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RLB RU1 RU1 RU RU 0.00 -35.074 6.354 4.996 +RLB N7 N7 N NRD6 1 -35.037 6.720 3.011 +RLB C29 C29 C CR16 0 -35.420 5.918 2.003 +RLB C30 C30 C CR16 0 -35.366 6.280 0.680 +RLB C31 C31 C CR16 0 -34.894 7.527 0.364 +RLB C32 C32 C CR16 0 -34.491 8.376 1.373 +RLB C33 C33 C CR6 0 -34.569 7.951 2.704 +RLB C34 C34 C CR6 0 -34.157 8.798 3.875 +RLB N8 N8 N NRD6 1 -34.292 8.218 5.089 +RLB C38 C38 C CR16 0 -33.938 8.929 6.173 +RLB C37 C37 C CR16 0 -33.448 10.210 6.118 +RLB C36 C36 C CR16 0 -33.309 10.801 4.890 +RLB C35 C35 C CR16 0 -33.662 10.101 3.755 +RLB N6 N6 N NRD6 1 -36.988 6.988 5.059 +RLB C28 C28 C CR16 0 -37.454 8.240 5.206 +RLB C27 C27 C CR16 0 -38.789 8.555 5.251 +RLB C26 C26 C CR16 0 -39.702 7.539 5.141 +RLB C25 C25 C CR16 0 -39.260 6.241 4.990 +RLB C24 C24 C CR6 0 -37.885 5.982 4.952 +RLB C23 C23 C CR6 0 -37.300 4.607 4.790 +RLB N5 N5 N NRD6 1 -35.950 4.543 4.806 +RLB C19 C19 C CR16 0 -35.370 3.340 4.667 +RLB C20 C20 C CR16 0 -36.072 2.171 4.510 +RLB C21 C21 C CR16 0 -37.441 2.230 4.493 +RLB C22 C22 C CR16 0 -38.070 3.449 4.635 +RLB C10 C10 C CR16 0 -30.109 3.995 11.940 +RLB C11 C11 C CR66 0 -30.494 4.237 10.593 +RLB N4 N4 N NRD6 0 -31.742 4.680 10.320 +RLB C12 C12 C CR66 0 -32.045 4.889 9.042 +RLB C1 C1 C CR66 0 -33.387 5.370 8.712 +RLB C13 C13 C CR16 0 -34.350 5.613 9.699 +RLB C14 C14 C CR16 0 -35.590 6.062 9.329 +RLB C15 C15 C CR16 0 -35.856 6.265 7.968 +RLB N1 N1 N NRD6 1 -34.974 6.049 7.003 +RLB C2 C2 C CR66 0 -33.748 5.604 7.363 +RLB C3 C3 C CR66 0 -32.781 5.366 6.295 +RLB C9 C9 C CR16 0 -28.854 3.549 12.222 +RLB C8 C8 C CR16 0 -27.919 3.319 11.190 +RLB C7 C7 C CR16 0 -28.248 3.538 9.888 +RLB C6 C6 C CR66 0 -29.548 4.004 9.550 +RLB N3 N3 N NRD6 0 -29.869 4.220 8.254 +RLB C5 C5 C CR66 0 -31.099 4.657 7.998 +RLB C4 C4 C CR66 0 -31.480 4.901 6.607 +RLB C18 C18 C CR16 0 -30.590 4.689 5.547 +RLB C17 C17 C CR16 0 -31.003 4.935 4.265 +RLB C16 C16 C CR16 0 -32.310 5.394 4.054 +RLB N2 N2 N NRD6 1 -33.184 5.610 5.026 +RLB H1 H1 H H 0 -35.745 5.061 2.216 +RLB H2 H2 H H 0 -35.647 5.684 0.005 +RLB H3 H3 H H 0 -34.845 7.804 -0.536 +RLB H4 H4 H H 0 -34.167 9.232 1.159 +RLB H5 H5 H H 0 -34.032 8.526 7.019 +RLB H6 H6 H H 0 -33.212 10.670 6.906 +RLB H7 H7 H H 0 -32.974 11.680 4.820 +RLB H8 H8 H H 0 -33.568 10.505 2.911 +RLB H9 H9 H H 0 -36.830 8.940 5.282 +RLB H10 H10 H H 0 -39.070 9.449 5.355 +RLB H11 H11 H H 0 -40.626 7.724 5.169 +RLB H12 H12 H H 0 -39.884 5.542 4.915 +RLB H13 H13 H H 0 -34.430 3.295 4.677 +RLB H14 H14 H H 0 -35.622 1.347 4.415 +RLB H15 H15 H H 0 -37.951 1.444 4.387 +RLB H16 H16 H H 0 -39.009 3.493 4.623 +RLB H17 H17 H H 0 -30.727 4.146 12.638 +RLB H18 H18 H H 0 -34.155 5.471 10.609 +RLB H19 H19 H H 0 -36.253 6.232 9.975 +RLB H20 H20 H H 0 -36.710 6.574 7.725 +RLB H21 H21 H H 0 -28.607 3.391 13.119 +RLB H22 H22 H H 0 -27.054 3.010 11.405 +RLB H23 H23 H H 0 -27.616 3.381 9.205 +RLB H24 H24 H H 0 -29.714 4.380 5.707 +RLB H25 H25 H H 0 -30.422 4.800 3.537 +RLB H26 H26 H H 0 -32.584 5.560 3.169 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RLB N7 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RLB C29 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RLB C30 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RLB C31 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RLB C32 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RLB C33 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RLB C34 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RLB N8 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RLB C38 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RLB C37 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RLB C36 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RLB C35 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RLB N6 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RLB C28 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RLB C27 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RLB C26 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RLB C25 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RLB C24 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RLB C23 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RLB N5 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RLB C19 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RLB C20 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RLB C21 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RLB C22 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RLB C10 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RLB C11 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +RLB N4 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +RLB C12 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +RLB C1 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +RLB C13 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +RLB C14 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RLB C15 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RLB N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RLB C2 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +RLB C3 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +RLB C9 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +RLB C8 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +RLB C7 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RLB C6 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +RLB N3 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +RLB C5 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +RLB C4 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +RLB C18 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +RLB C17 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RLB C16 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RLB N2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RLB H1 H(C[6a]C[6a]N[6a]) +RLB H2 H(C[6a]C[6a]2) +RLB H3 H(C[6a]C[6a]2) +RLB H4 H(C[6a]C[6a]2) +RLB H5 H(C[6a]C[6a]N[6a]) +RLB H6 H(C[6a]C[6a]2) +RLB H7 H(C[6a]C[6a]2) +RLB H8 H(C[6a]C[6a]2) +RLB H9 H(C[6a]C[6a]N[6a]) +RLB H10 H(C[6a]C[6a]2) +RLB H11 H(C[6a]C[6a]2) +RLB H12 H(C[6a]C[6a]2) +RLB H13 H(C[6a]C[6a]N[6a]) +RLB H14 H(C[6a]C[6a]2) +RLB H15 H(C[6a]C[6a]2) +RLB H16 H(C[6a]C[6a]2) +RLB H17 H(C[6a]C[6a,6a]C[6a]) +RLB H18 H(C[6a]C[6a,6a]C[6a]) +RLB H19 H(C[6a]C[6a]2) +RLB H20 H(C[6a]C[6a]N[6a]) +RLB H21 H(C[6a]C[6a]2) +RLB H22 H(C[6a]C[6a]2) +RLB H23 H(C[6a]C[6a,6a]C[6a]) +RLB H24 H(C[6a]C[6a,6a]C[6a]) +RLB H25 H(C[6a]C[6a]2) +RLB H26 H(C[6a]C[6a]N[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RLB N7 RU1 SINGLE n 2.07 0.06 2.07 0.06 +RLB N5 RU1 SINGLE n 2.07 0.06 2.07 0.06 +RLB N2 RU1 SINGLE n 2.07 0.06 2.07 0.06 +RLB RU1 N6 SINGLE n 2.07 0.06 2.07 0.06 +RLB RU1 N8 SINGLE n 2.07 0.06 2.07 0.06 +RLB RU1 N1 SINGLE n 2.07 0.06 2.07 0.06 +RLB C30 C31 DOUBLE y 1.373 0.0140 1.373 0.0140 +RLB C31 C32 SINGLE y 1.379 0.0146 1.379 0.0146 +RLB C29 C30 SINGLE y 1.376 0.0147 1.376 0.0147 +RLB C32 C33 DOUBLE y 1.384 0.0155 1.384 0.0155 +RLB N7 C29 DOUBLE y 1.341 0.0174 1.341 0.0174 +RLB N7 C33 SINGLE y 1.344 0.0153 1.344 0.0153 +RLB C33 C34 SINGLE n 1.483 0.0121 1.483 0.0121 +RLB C34 C35 SINGLE y 1.384 0.0155 1.384 0.0155 +RLB C36 C35 DOUBLE y 1.379 0.0146 1.379 0.0146 +RLB C34 N8 DOUBLE y 1.344 0.0153 1.344 0.0153 +RLB C17 C16 DOUBLE y 1.402 0.0103 1.402 0.0103 +RLB C16 N2 SINGLE y 1.325 0.0104 1.325 0.0104 +RLB C18 C17 SINGLE y 1.369 0.0100 1.369 0.0100 +RLB C19 C20 SINGLE y 1.376 0.0147 1.376 0.0147 +RLB C20 C21 DOUBLE y 1.373 0.0140 1.373 0.0140 +RLB N5 C19 DOUBLE y 1.341 0.0174 1.341 0.0174 +RLB C21 C22 SINGLE y 1.379 0.0146 1.379 0.0146 +RLB C23 C22 DOUBLE y 1.384 0.0155 1.384 0.0155 +RLB C23 N5 SINGLE y 1.344 0.0153 1.344 0.0153 +RLB C24 C23 SINGLE n 1.483 0.0121 1.483 0.0121 +RLB C37 C36 SINGLE y 1.373 0.0140 1.373 0.0140 +RLB C3 N2 DOUBLE y 1.352 0.0100 1.352 0.0100 +RLB C25 C24 SINGLE y 1.384 0.0155 1.384 0.0155 +RLB N6 C24 DOUBLE y 1.344 0.0153 1.344 0.0153 +RLB C26 C25 DOUBLE y 1.379 0.0146 1.379 0.0146 +RLB N6 C28 SINGLE y 1.341 0.0174 1.341 0.0174 +RLB C28 C27 DOUBLE y 1.376 0.0147 1.376 0.0147 +RLB N8 C38 SINGLE y 1.341 0.0174 1.341 0.0174 +RLB C27 C26 SINGLE y 1.373 0.0140 1.373 0.0140 +RLB C4 C18 DOUBLE y 1.398 0.0100 1.398 0.0100 +RLB C38 C37 DOUBLE y 1.376 0.0147 1.376 0.0147 +RLB C3 C4 SINGLE y 1.416 0.0200 1.416 0.0200 +RLB C2 C3 SINGLE y 1.452 0.0200 1.452 0.0200 +RLB C5 C4 SINGLE y 1.460 0.0100 1.460 0.0100 +RLB N1 C2 SINGLE y 1.352 0.0100 1.352 0.0100 +RLB C15 N1 DOUBLE y 1.325 0.0104 1.325 0.0104 +RLB C1 C2 DOUBLE y 1.416 0.0200 1.416 0.0200 +RLB C14 C15 SINGLE y 1.402 0.0103 1.402 0.0103 +RLB N3 C5 DOUBLE y 1.329 0.0100 1.329 0.0100 +RLB C12 C5 SINGLE y 1.425 0.0100 1.425 0.0100 +RLB C6 N3 SINGLE y 1.353 0.0100 1.353 0.0100 +RLB C12 C1 SINGLE y 1.460 0.0100 1.460 0.0100 +RLB C1 C13 SINGLE y 1.398 0.0100 1.398 0.0100 +RLB N4 C12 DOUBLE y 1.329 0.0100 1.329 0.0100 +RLB C13 C14 DOUBLE y 1.369 0.0100 1.369 0.0100 +RLB C7 C6 DOUBLE y 1.422 0.0100 1.422 0.0100 +RLB C11 C6 SINGLE y 1.430 0.0100 1.430 0.0100 +RLB C8 C7 SINGLE y 1.361 0.0106 1.361 0.0106 +RLB C11 N4 SINGLE y 1.353 0.0100 1.353 0.0100 +RLB C10 C11 DOUBLE y 1.422 0.0100 1.422 0.0100 +RLB C9 C8 DOUBLE y 1.410 0.0124 1.410 0.0124 +RLB C10 C9 SINGLE y 1.361 0.0106 1.361 0.0106 +RLB C29 H1 SINGLE n 1.085 0.0150 0.944 0.0200 +RLB C30 H2 SINGLE n 1.085 0.0150 0.943 0.0187 +RLB C31 H3 SINGLE n 1.085 0.0150 0.943 0.0195 +RLB C32 H4 SINGLE n 1.085 0.0150 0.944 0.0200 +RLB C38 H5 SINGLE n 1.085 0.0150 0.944 0.0200 +RLB C37 H6 SINGLE n 1.085 0.0150 0.943 0.0187 +RLB C36 H7 SINGLE n 1.085 0.0150 0.943 0.0195 +RLB C35 H8 SINGLE n 1.085 0.0150 0.944 0.0200 +RLB C28 H9 SINGLE n 1.085 0.0150 0.944 0.0200 +RLB C27 H10 SINGLE n 1.085 0.0150 0.943 0.0187 +RLB C26 H11 SINGLE n 1.085 0.0150 0.943 0.0195 +RLB C25 H12 SINGLE n 1.085 0.0150 0.944 0.0200 +RLB C19 H13 SINGLE n 1.085 0.0150 0.944 0.0200 +RLB C20 H14 SINGLE n 1.085 0.0150 0.943 0.0187 +RLB C21 H15 SINGLE n 1.085 0.0150 0.943 0.0195 +RLB C22 H16 SINGLE n 1.085 0.0150 0.944 0.0200 +RLB C10 H17 SINGLE n 1.085 0.0150 0.944 0.0200 +RLB C13 H18 SINGLE n 1.085 0.0150 0.943 0.0165 +RLB C14 H19 SINGLE n 1.085 0.0150 0.941 0.0183 +RLB C15 H20 SINGLE n 1.085 0.0150 0.942 0.0200 +RLB C9 H21 SINGLE n 1.085 0.0150 0.944 0.0200 +RLB C8 H22 SINGLE n 1.085 0.0150 0.944 0.0200 +RLB C7 H23 SINGLE n 1.085 0.0150 0.944 0.0200 +RLB C18 H24 SINGLE n 1.085 0.0150 0.943 0.0165 +RLB C17 H25 SINGLE n 1.085 0.0150 0.941 0.0183 +RLB C16 H26 SINGLE n 1.085 0.0150 0.942 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RLB RU1 N7 C29 121.2895 5.0 +RLB RU1 N7 C33 121.2895 5.0 +RLB RU1 N5 C19 121.2895 5.0 +RLB RU1 N5 C23 121.2895 5.0 +RLB RU1 N2 C16 121.4075 5.0 +RLB RU1 N2 C3 121.4075 5.0 +RLB RU1 N6 C24 121.2895 5.0 +RLB RU1 N6 C28 121.2895 5.0 +RLB RU1 N8 C34 121.2895 5.0 +RLB RU1 N8 C38 121.2895 5.0 +RLB RU1 N1 C2 121.4075 5.0 +RLB RU1 N1 C15 121.4075 5.0 +RLB C29 N7 C33 117.421 1.50 +RLB C30 C29 N7 123.665 1.50 +RLB C30 C29 H1 118.470 1.50 +RLB N7 C29 H1 117.868 1.86 +RLB C31 C30 C29 118.494 1.50 +RLB C31 C30 H2 120.818 1.50 +RLB C29 C30 H2 120.683 1.50 +RLB C30 C31 C32 119.277 1.50 +RLB C30 C31 H3 120.455 1.50 +RLB C32 C31 H3 120.268 1.50 +RLB C31 C32 C33 119.060 1.50 +RLB C31 C32 H4 120.573 1.50 +RLB C33 C32 H4 120.367 1.50 +RLB C32 C33 N7 122.085 1.50 +RLB C32 C33 C34 121.334 1.50 +RLB N7 C33 C34 116.581 1.50 +RLB C33 C34 C35 121.334 1.50 +RLB C33 C34 N8 116.581 1.50 +RLB C35 C34 N8 122.085 1.50 +RLB C34 N8 C38 117.421 1.50 +RLB N8 C38 C37 123.665 1.50 +RLB N8 C38 H5 117.868 1.86 +RLB C37 C38 H5 118.470 1.50 +RLB C36 C37 C38 118.494 1.50 +RLB C36 C37 H6 120.818 1.50 +RLB C38 C37 H6 120.683 1.50 +RLB C35 C36 C37 119.277 1.50 +RLB C35 C36 H7 120.268 1.50 +RLB C37 C36 H7 120.455 1.50 +RLB C34 C35 C36 119.060 1.50 +RLB C34 C35 H8 120.367 1.50 +RLB C36 C35 H8 120.573 1.50 +RLB C24 N6 C28 117.421 1.50 +RLB N6 C28 C27 123.665 1.50 +RLB N6 C28 H9 117.868 1.86 +RLB C27 C28 H9 118.470 1.50 +RLB C28 C27 C26 118.494 1.50 +RLB C28 C27 H10 120.683 1.50 +RLB C26 C27 H10 120.818 1.50 +RLB C25 C26 C27 119.277 1.50 +RLB C25 C26 H11 120.268 1.50 +RLB C27 C26 H11 120.455 1.50 +RLB C24 C25 C26 119.060 1.50 +RLB C24 C25 H12 120.367 1.50 +RLB C26 C25 H12 120.573 1.50 +RLB C23 C24 C25 121.334 1.50 +RLB C23 C24 N6 116.581 1.50 +RLB C25 C24 N6 122.085 1.50 +RLB C22 C23 N5 122.085 1.50 +RLB C22 C23 C24 121.334 1.50 +RLB N5 C23 C24 116.581 1.50 +RLB C19 N5 C23 117.421 1.50 +RLB C20 C19 N5 123.665 1.50 +RLB C20 C19 H13 118.470 1.50 +RLB N5 C19 H13 117.868 1.86 +RLB C19 C20 C21 118.494 1.50 +RLB C19 C20 H14 120.683 1.50 +RLB C21 C20 H14 120.818 1.50 +RLB C20 C21 C22 119.277 1.50 +RLB C20 C21 H15 120.455 1.50 +RLB C22 C21 H15 120.268 1.50 +RLB C21 C22 C23 119.060 1.50 +RLB C21 C22 H16 120.573 1.50 +RLB C23 C22 H16 120.367 1.50 +RLB C11 C10 C9 120.142 1.50 +RLB C11 C10 H17 119.652 1.53 +RLB C9 C10 H17 120.207 1.50 +RLB C6 C11 N4 121.394 1.50 +RLB C6 C11 C10 119.062 1.50 +RLB N4 C11 C10 119.544 1.50 +RLB C12 N4 C11 116.796 1.50 +RLB C5 C12 C1 119.623 1.50 +RLB C5 C12 N4 121.811 1.50 +RLB C1 C12 N4 118.567 1.50 +RLB C2 C1 C12 120.424 1.50 +RLB C2 C1 C13 118.239 1.50 +RLB C12 C1 C13 121.337 1.50 +RLB C1 C13 C14 119.240 1.50 +RLB C1 C13 H18 120.369 1.50 +RLB C14 C13 H18 120.391 1.50 +RLB C15 C14 C13 118.678 1.50 +RLB C15 C14 H19 120.472 1.50 +RLB C13 C14 H19 120.851 1.50 +RLB N1 C15 C14 124.071 1.50 +RLB N1 C15 H20 117.760 1.50 +RLB C14 C15 H20 118.169 1.50 +RLB C2 N1 C15 117.185 1.50 +RLB C3 C2 N1 117.460 1.50 +RLB C3 C2 C1 119.954 1.50 +RLB N1 C2 C1 122.586 1.50 +RLB N2 C3 C4 122.586 1.50 +RLB N2 C3 C2 117.460 1.50 +RLB C4 C3 C2 119.954 1.50 +RLB C8 C9 C10 120.796 1.50 +RLB C8 C9 H21 119.683 1.50 +RLB C10 C9 H21 119.521 1.50 +RLB C7 C8 C9 120.796 1.50 +RLB C7 C8 H22 119.521 1.50 +RLB C9 C8 H22 119.683 1.50 +RLB C6 C7 C8 120.142 1.50 +RLB C6 C7 H23 119.652 1.53 +RLB C8 C7 H23 120.207 1.50 +RLB N3 C6 C7 119.544 1.50 +RLB N3 C6 C11 121.394 1.50 +RLB C7 C6 C11 119.062 1.50 +RLB C5 N3 C6 116.796 1.50 +RLB C4 C5 N3 118.567 1.50 +RLB C4 C5 C12 119.623 1.50 +RLB N3 C5 C12 121.811 1.50 +RLB C18 C4 C3 118.239 1.50 +RLB C18 C4 C5 121.337 1.50 +RLB C3 C4 C5 120.424 1.50 +RLB C17 C18 C4 119.240 1.50 +RLB C17 C18 H24 120.391 1.50 +RLB C4 C18 H24 120.369 1.50 +RLB C16 C17 C18 118.678 1.50 +RLB C16 C17 H25 120.472 1.50 +RLB C18 C17 H25 120.850 1.50 +RLB C17 C16 N2 124.071 1.50 +RLB C17 C16 H26 118.169 1.50 +RLB N2 C16 H26 117.760 1.50 +RLB C16 N2 C3 117.185 1.50 +RLB N7 RU1 N5 90.0 2.69 +RLB N7 RU1 N2 90.0 2.69 +RLB N7 RU1 N6 90.0 2.69 +RLB N7 RU1 N8 90.0 2.69 +RLB N7 RU1 N1 180.0 3.12 +RLB N5 RU1 N2 90.0 2.69 +RLB N5 RU1 N6 90.0 2.69 +RLB N5 RU1 N8 180.0 3.12 +RLB N5 RU1 N1 90.0 2.69 +RLB N2 RU1 N6 180.0 3.12 +RLB N2 RU1 N8 90.0 2.69 +RLB N2 RU1 N1 90.0 2.69 +RLB N6 RU1 N8 90.0 2.69 +RLB N6 RU1 N1 90.0 2.69 +RLB N8 RU1 N1 90.0 2.69 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +RLB const_0 C30 C29 N7 C33 0.000 0.0 1 +RLB const_1 C32 C33 N7 C29 0.000 0.0 1 +RLB const_2 C34 C35 C36 C37 0.000 0.0 1 +RLB const_3 C27 C28 N6 C24 0.000 0.0 1 +RLB const_4 C23 C24 N6 C28 180.000 0.0 1 +RLB const_5 C26 C27 C28 N6 0.000 0.0 1 +RLB const_6 C25 C26 C27 C28 0.000 0.0 1 +RLB const_7 C24 C25 C26 C27 0.000 0.0 1 +RLB const_8 C23 C24 C25 C26 180.000 0.0 1 +RLB sp2_sp2_1 C22 C23 C24 C25 180.000 5.0 2 +RLB const_9 C22 C23 N5 C19 0.000 0.0 1 +RLB const_10 C21 C22 C23 N5 0.000 0.0 1 +RLB const_11 C20 C19 N5 C23 0.000 0.0 1 +RLB const_12 N7 C29 C30 C31 0.000 0.0 1 +RLB const_13 N5 C19 C20 C21 0.000 0.0 1 +RLB const_14 C19 C20 C21 C22 0.000 0.0 1 +RLB const_15 C20 C21 C22 C23 0.000 0.0 1 +RLB const_16 C9 C10 C11 C6 0.000 0.0 1 +RLB const_17 C11 C10 C9 C8 0.000 0.0 1 +RLB const_18 C6 C11 N4 C12 0.000 0.0 1 +RLB const_19 N4 C11 C6 N3 0.000 0.0 1 +RLB const_20 C5 C12 N4 C11 0.000 0.0 1 +RLB const_21 C2 C1 C12 C5 0.000 0.0 1 +RLB const_22 C1 C12 C5 C4 0.000 0.0 1 +RLB const_23 C2 C1 C13 C14 0.000 0.0 1 +RLB const_24 C12 C1 C2 C3 0.000 0.0 1 +RLB const_25 C1 C13 C14 C15 0.000 0.0 1 +RLB const_26 C29 C30 C31 C32 0.000 0.0 1 +RLB const_27 C13 C14 C15 N1 0.000 0.0 1 +RLB const_28 C14 C15 N1 C2 0.000 0.0 1 +RLB const_29 C3 C2 N1 C15 180.000 0.0 1 +RLB const_30 N1 C2 C3 N2 0.000 0.0 1 +RLB const_31 N2 C3 C4 C18 0.000 0.0 1 +RLB const_32 C4 C3 N2 C16 0.000 0.0 1 +RLB const_33 C7 C8 C9 C10 0.000 0.0 1 +RLB const_34 C6 C7 C8 C9 0.000 0.0 1 +RLB const_35 N3 C6 C7 C8 180.000 0.0 1 +RLB const_36 C7 C6 N3 C5 180.000 0.0 1 +RLB const_37 C4 C5 N3 C6 180.000 0.0 1 +RLB const_38 C30 C31 C32 C33 0.000 0.0 1 +RLB const_39 C18 C4 C5 N3 0.000 0.0 1 +RLB const_40 C17 C18 C4 C3 0.000 0.0 1 +RLB const_41 C16 C17 C18 C4 0.000 0.0 1 +RLB const_42 N2 C16 C17 C18 0.000 0.0 1 +RLB const_43 C17 C16 N2 C3 0.000 0.0 1 +RLB const_44 C31 C32 C33 N7 0.000 0.0 1 +RLB sp2_sp2_2 C32 C33 C34 C35 180.000 5.0 2 +RLB const_45 C33 C34 C35 C36 180.000 0.0 1 +RLB const_46 C33 C34 N8 C38 180.000 0.0 1 +RLB const_47 C37 C38 N8 C34 0.000 0.0 1 +RLB const_48 C36 C37 C38 N8 0.000 0.0 1 +RLB const_49 C35 C36 C37 C38 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +RLB plan-10 RU1 0.060 +RLB plan-10 N7 0.060 +RLB plan-10 C29 0.060 +RLB plan-10 C33 0.060 +RLB plan-11 RU1 0.060 +RLB plan-11 N5 0.060 +RLB plan-11 C19 0.060 +RLB plan-11 C23 0.060 +RLB plan-12 RU1 0.060 +RLB plan-12 N2 0.060 +RLB plan-12 C16 0.060 +RLB plan-12 C3 0.060 +RLB plan-13 RU1 0.060 +RLB plan-13 N6 0.060 +RLB plan-13 C24 0.060 +RLB plan-13 C28 0.060 +RLB plan-14 RU1 0.060 +RLB plan-14 N8 0.060 +RLB plan-14 C34 0.060 +RLB plan-14 C38 0.060 +RLB plan-15 RU1 0.060 +RLB plan-15 N1 0.060 +RLB plan-15 C2 0.060 +RLB plan-15 C15 0.060 +RLB plan-1 C29 0.020 +RLB plan-1 C30 0.020 +RLB plan-1 C31 0.020 +RLB plan-1 C32 0.020 +RLB plan-1 C33 0.020 +RLB plan-1 C34 0.020 +RLB plan-1 H1 0.020 +RLB plan-1 H2 0.020 +RLB plan-1 H3 0.020 +RLB plan-1 H4 0.020 +RLB plan-1 N7 0.020 +RLB plan-2 C33 0.020 +RLB plan-2 C34 0.020 +RLB plan-2 C35 0.020 +RLB plan-2 C36 0.020 +RLB plan-2 C37 0.020 +RLB plan-2 C38 0.020 +RLB plan-2 H5 0.020 +RLB plan-2 H6 0.020 +RLB plan-2 H7 0.020 +RLB plan-2 H8 0.020 +RLB plan-2 N8 0.020 +RLB plan-3 C23 0.020 +RLB plan-3 C24 0.020 +RLB plan-3 C25 0.020 +RLB plan-3 C26 0.020 +RLB plan-3 C27 0.020 +RLB plan-3 C28 0.020 +RLB plan-3 H10 0.020 +RLB plan-3 H11 0.020 +RLB plan-3 H12 0.020 +RLB plan-3 H9 0.020 +RLB plan-3 N6 0.020 +RLB plan-4 C19 0.020 +RLB plan-4 C20 0.020 +RLB plan-4 C21 0.020 +RLB plan-4 C22 0.020 +RLB plan-4 C23 0.020 +RLB plan-4 C24 0.020 +RLB plan-4 H13 0.020 +RLB plan-4 H14 0.020 +RLB plan-4 H15 0.020 +RLB plan-4 H16 0.020 +RLB plan-4 N5 0.020 +RLB plan-5 C10 0.020 +RLB plan-5 C11 0.020 +RLB plan-5 C6 0.020 +RLB plan-5 C7 0.020 +RLB plan-5 C8 0.020 +RLB plan-5 C9 0.020 +RLB plan-5 H17 0.020 +RLB plan-5 H21 0.020 +RLB plan-5 H22 0.020 +RLB plan-5 H23 0.020 +RLB plan-5 N3 0.020 +RLB plan-5 N4 0.020 +RLB plan-6 C1 0.020 +RLB plan-6 C10 0.020 +RLB plan-6 C11 0.020 +RLB plan-6 C12 0.020 +RLB plan-6 C4 0.020 +RLB plan-6 C5 0.020 +RLB plan-6 C6 0.020 +RLB plan-6 C7 0.020 +RLB plan-6 N3 0.020 +RLB plan-6 N4 0.020 +RLB plan-7 C1 0.020 +RLB plan-7 C12 0.020 +RLB plan-7 C13 0.020 +RLB plan-7 C18 0.020 +RLB plan-7 C2 0.020 +RLB plan-7 C3 0.020 +RLB plan-7 C4 0.020 +RLB plan-7 C5 0.020 +RLB plan-7 N1 0.020 +RLB plan-7 N2 0.020 +RLB plan-7 N3 0.020 +RLB plan-7 N4 0.020 +RLB plan-8 C1 0.020 +RLB plan-8 C12 0.020 +RLB plan-8 C13 0.020 +RLB plan-8 C14 0.020 +RLB plan-8 C15 0.020 +RLB plan-8 C2 0.020 +RLB plan-8 C3 0.020 +RLB plan-8 H18 0.020 +RLB plan-8 H19 0.020 +RLB plan-8 H20 0.020 +RLB plan-8 N1 0.020 +RLB plan-9 C16 0.020 +RLB plan-9 C17 0.020 +RLB plan-9 C18 0.020 +RLB plan-9 C2 0.020 +RLB plan-9 C3 0.020 +RLB plan-9 C4 0.020 +RLB plan-9 C5 0.020 +RLB plan-9 H24 0.020 +RLB plan-9 H25 0.020 +RLB plan-9 H26 0.020 +RLB plan-9 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RLB ring-1 N7 YES +RLB ring-1 C29 YES +RLB ring-1 C30 YES +RLB ring-1 C31 YES +RLB ring-1 C32 YES +RLB ring-1 C33 YES +RLB ring-2 C34 YES +RLB ring-2 N8 YES +RLB ring-2 C38 YES +RLB ring-2 C37 YES +RLB ring-2 C36 YES +RLB ring-2 C35 YES +RLB ring-3 N6 YES +RLB ring-3 C28 YES +RLB ring-3 C27 YES +RLB ring-3 C26 YES +RLB ring-3 C25 YES +RLB ring-3 C24 YES +RLB ring-4 C23 YES +RLB ring-4 N5 YES +RLB ring-4 C19 YES +RLB ring-4 C20 YES +RLB ring-4 C21 YES +RLB ring-4 C22 YES +RLB ring-5 C10 YES +RLB ring-5 C11 YES +RLB ring-5 C9 YES +RLB ring-5 C8 YES +RLB ring-5 C7 YES +RLB ring-5 C6 YES +RLB ring-6 C11 YES +RLB ring-6 N4 YES +RLB ring-6 C12 YES +RLB ring-6 C6 YES +RLB ring-6 N3 YES +RLB ring-6 C5 YES +RLB ring-7 C12 YES +RLB ring-7 C1 YES +RLB ring-7 C2 YES +RLB ring-7 C3 YES +RLB ring-7 C5 YES +RLB ring-7 C4 YES +RLB ring-8 C1 YES +RLB ring-8 C13 YES +RLB ring-8 C14 YES +RLB ring-8 C15 YES +RLB ring-8 N1 YES +RLB ring-8 C2 YES +RLB ring-9 C3 YES +RLB ring-9 C4 YES +RLB ring-9 C18 YES +RLB ring-9 C17 YES +RLB ring-9 C16 YES +RLB ring-9 N2 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RLB acedrg 311 'dictionary generator' +RLB 'acedrg_database' 12 'data source' +RLB rdkit 2019.09.1 'Chemoinformatics tool' +RLB servalcat 0.4.93 'optimization tool' +RLB metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RMD.cif b/r/RMD.cif index f7fdd0f84..3c5332bd2 100644 --- a/r/RMD.cif +++ b/r/RMD.cif @@ -7,65 +7,66 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RMD RMD '"[(1,2,5,6-eta)-cyclooctane-1,2,5,6-' NON-POLYMER 47 23 . +RMD RMD . NON-POLYMER 46 22 . data_comp_RMD loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RMD O2A O O 0.000 28.384 -13.585 -20.179 -RMD C4A C C 0.000 28.063 -14.489 -20.907 -RMD C3A C CH2 0.000 26.706 -15.168 -21.011 -RMD H3 H H 0.000 25.882 -14.444 -21.091 -RMD H4 H H 0.000 26.514 -15.849 -20.169 -RMD C2A C CH2 0.000 26.809 -15.988 -22.330 -RMD H2 H H 0.000 26.270 -15.554 -23.184 -RMD H1 H H 0.000 26.544 -17.051 -22.232 -RMD NA N N 0.000 28.925 -14.995 -21.784 -RMD C1A C C 0.000 28.311 -15.856 -22.555 -RMD O1A O O 0.000 28.904 -16.479 -23.411 -RMD C1B C CH2 0.000 30.364 -14.589 -21.912 -RMD H5 H H 0.000 31.016 -15.262 -21.335 -RMD H6 H H 0.000 30.513 -13.554 -21.570 -RMD C2B C CH2 0.000 30.713 -14.693 -23.413 -RMD H7 H H 0.000 31.102 -13.729 -23.772 -RMD H8 H H 0.000 29.813 -14.960 -23.986 -RMD C3B C CT 0.000 31.778 -15.776 -23.598 -RMD RH RH RH 0.000 32.014 -17.103 -25.407 -RMD C7B C CH1 0.000 31.667 -17.062 -23.240 -RMD H9 H H 0.000 30.791 -17.499 -22.738 -RMD C6B C CH1 0.000 32.845 -17.713 -23.450 -RMD H10 H H 0.000 33.117 -18.728 -23.124 -RMD C5B C CH1 0.000 33.707 -16.721 -24.069 -RMD H11 H H 0.000 34.773 -16.843 -24.313 -RMD C4B C CH1 0.000 33.000 -15.578 -24.128 -RMD H12 H H 0.000 33.388 -14.611 -24.481 -RMD C5C C CH1 0.000 33.676 -16.328 -26.472 -RMD H24 H H 0.000 34.451 -15.845 -25.859 -RMD C6C C CH2 0.000 34.069 -17.713 -27.098 -RMD H16 H H 0.000 35.090 -17.900 -26.732 -RMD H17 H H 0.000 34.098 -17.526 -28.182 -RMD C7C C CH2 0.000 33.204 -18.917 -26.817 -RMD H15 H H 0.000 33.677 -19.389 -25.943 -RMD H14 H H 0.000 33.343 -19.559 -27.699 -RMD C4C C CH1 0.000 32.490 -15.621 -26.607 -RMD H23 H H 0.000 32.556 -14.691 -26.023 -RMD C3C C CH2 0.000 31.435 -15.433 -27.763 -RMD H21 H H 0.000 31.961 -15.080 -28.662 -RMD H22 H H 0.000 30.702 -14.676 -27.448 -RMD C2C C CH2 0.000 30.709 -16.752 -28.076 -RMD H19 H H 0.000 31.144 -17.236 -28.963 -RMD H20 H H 0.000 29.636 -16.576 -28.245 -RMD C1C C CH1 0.000 30.894 -17.660 -26.853 -RMD H18 H H 0.000 29.896 -17.866 -26.439 -RMD C8C C CH1 0.000 31.697 -18.729 -26.549 -RMD H13 H H 0.000 31.196 -19.570 -26.047 +RMD RH RH RH RH 5.00 32.475 -16.855 -25.452 +RMD C2A C2A C CH2 0 26.664 -15.896 -22.093 +RMD C1A C1A C CR5 0 28.127 -16.219 -22.163 +RMD O1A O1A O O 0 28.625 -17.271 -22.579 +RMD C3A C3A C CH2 0 26.591 -14.672 -21.209 +RMD C4A C4A C CR5 0 27.996 -14.145 -21.181 +RMD O2A O2A O O 0 28.353 -13.044 -20.746 +RMD NA NA N NR5 0 28.837 -15.121 -21.696 +RMD C1B C1B C CH2 0 30.303 -15.024 -21.713 +RMD C2B C2B C CH2 0 30.905 -14.888 -23.118 +RMD C3B C3B C CR5 -1 32.029 -15.839 -23.417 +RMD C7B C7B C CR15 0 31.967 -17.231 -23.408 +RMD C6B C6B C CR15 0 33.249 -17.741 -23.740 +RMD C5B C5B C CR15 0 34.093 -16.642 -23.964 +RMD C4B C4B C CR15 0 33.323 -15.466 -23.759 +RMD C8C C8C C CH1 -1 31.682 -18.647 -26.847 +RMD C7C C7C C CH2 0 33.159 -18.778 -27.114 +RMD C6C C6C C CH2 0 33.986 -17.632 -27.724 +RMD C1C C1C C CH1 -1 30.854 -17.604 -26.796 +RMD C2C C2C C CH2 0 30.446 -16.646 -27.874 +RMD C3C C3C C CH2 0 31.389 -15.453 -27.982 +RMD C4C C4C C CH1 -1 32.569 -15.595 -27.074 +RMD C5C C5C C CH1 -1 33.725 -16.215 -27.299 +RMD H1 H1 H H 0 26.166 -16.637 -21.705 +RMD H2 H2 H H 0 26.310 -15.707 -22.980 +RMD H3 H3 H H 0 26.294 -14.907 -20.313 +RMD H4 H4 H H 0 25.982 -14.010 -21.580 +RMD H5 H5 H H 0 30.670 -15.823 -21.279 +RMD H6 H6 H H 0 30.579 -14.249 -21.178 +RMD H7 H7 H H 0 31.235 -13.971 -23.228 +RMD H8 H8 H H 0 30.198 -15.023 -23.782 +RMD H9 H9 H H 0 31.201 -17.740 -23.203 +RMD H10 H10 H H 0 33.486 -18.649 -23.808 +RMD H11 H11 H H 0 35.002 -16.678 -24.203 +RMD H12 H12 H H 0 33.630 -14.578 -23.837 +RMD H13 H13 H H 0 31.254 -19.479 -26.680 +RMD H14 H14 H H 0 33.290 -19.545 -27.706 +RMD H15 H15 H H 0 33.599 -19.027 -26.279 +RMD H16 H16 H H 0 33.876 -17.686 -28.695 +RMD H17 H17 H H 0 34.927 -17.836 -27.550 +RMD H18 H18 H H 0 30.461 -17.442 -25.947 +RMD H19 H19 H H 0 29.543 -16.324 -27.683 +RMD H20 H20 H H 0 30.417 -17.119 -28.731 +RMD H21 H21 H H 0 30.905 -14.637 -27.746 +RMD H22 H22 H H 0 31.700 -15.359 -28.906 +RMD H23 H23 H H 0 32.480 -15.184 -26.223 +RMD H24 H24 H H 0 34.502 -15.684 -27.172 loop_ _chem_comp_tree.comp_id @@ -74,128 +75,180 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type RMD O2A n/a C4A START -RMD C4A O2A NA . +RMD C4A O2A NA . RMD C3A C4A C2A . -RMD H3 C3A . . -RMD H4 C3A . . -RMD C2A C3A H1 . -RMD H2 C2A . . -RMD H1 C2A . . -RMD NA C4A C1B . -RMD C1A NA O1A . -RMD O1A C1A . . -RMD C1B NA C2B . -RMD H5 C1B . . -RMD H6 C1B . . +RMD H3 C3A . . +RMD H4 C3A . . +RMD C2A C3A H1 . +RMD H2 C2A . . +RMD H1 C2A . . +RMD NA C4A C1B . +RMD C1A NA O1A . +RMD O1A C1A . . +RMD C1B NA C2B . +RMD H5 C1B . . +RMD H6 C1B . . RMD C2B C1B C3B . -RMD H7 C2B . . -RMD H8 C2B . . -RMD C3B C2B RH . -RMD RH C3B C5C . -RMD C7B RH H9 . -RMD H9 C7B . . -RMD C6B RH H10 . -RMD H10 C6B . . -RMD C5B RH H11 . -RMD H11 C5B . . -RMD C4B RH H12 . -RMD H12 C4B . . -RMD C5C RH C4C . -RMD H24 C5C . . +RMD H7 C2B . . +RMD H8 C2B . . +RMD C3B C2B RH . +RMD RH C3B C5C . +RMD C7B RH H9 . +RMD H9 C7B . . +RMD C6B RH H10 . +RMD H10 C6B . . +RMD C5B RH H11 . +RMD H11 C5B . . +RMD C4B RH H12 . +RMD H12 C4B . . +RMD C5C RH C4C . +RMD H24 C5C . . RMD C6C C5C C7C . -RMD H16 C6C . . -RMD H17 C6C . . +RMD H16 C6C . . +RMD H17 C6C . . RMD C7C C6C H14 . -RMD H15 C7C . . -RMD H14 C7C . . +RMD H15 C7C . . +RMD H14 C7C . . RMD C4C C5C C3C . -RMD H23 C4C . . +RMD H23 C4C . . RMD C3C C4C C2C . -RMD H21 C3C . . -RMD H22 C3C . . +RMD H21 C3C . . +RMD H22 C3C . . RMD C2C C3C C1C . -RMD H19 C2C . . -RMD H20 C2C . . +RMD H19 C2C . . +RMD H20 C2C . . RMD C1C C2C C8C . -RMD H18 C1C . . +RMD H18 C1C . . RMD C8C C1C H13 . -RMD H13 C8C . END -RMD C2A C1A . ADD -RMD C3B C7B . ADD -RMD C3B C4B . ADD -RMD C7B C6B . ADD -RMD C6B C5B . ADD -RMD C5B C4B . ADD -RMD RH C8C . ADD -RMD RH C1C . ADD -RMD RH C4C . ADD -RMD C8C C7C . ADD +RMD H13 C8C . END +RMD C2A C1A . ADD +RMD C3B C7B . ADD +RMD C3B C4B . ADD +RMD C7B C6B . ADD +RMD C6B C5B . ADD +RMD C5B C4B . ADD +RMD RH C8C . ADD +RMD RH C1C . ADD +RMD RH C4C . ADD +RMD C8C C7C . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RMD C2A C[5](C[5]C[5]HH)(C[5]N[5]O)(H)2{1|C<4>,1|O<1>} +RMD C1A C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>} +RMD O1A O(C[5]C[5]N[5]) +RMD C3A C[5](C[5]C[5]HH)(C[5]N[5]O)(H)2{1|C<4>,1|O<1>} +RMD C4A C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>} +RMD O2A O(C[5]C[5]N[5]) +RMD NA N[5](C[5]C[5]O)2(CCHH){4|H<1>} +RMD C1B C(N[5]C[5]2)(CC[5a]HH)(H)2 +RMD C2B C(C[5a]C[5a]2)(CN[5]HH)(H)2 +RMD C3B C[5a](C[5a]C[5a]H)2(CCHH){2|H<1>} +RMD C7B C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +RMD C6B C[5a](C[5a]C[5a]H)2(H){1|C<4>,1|H<1>} +RMD C5B C[5a](C[5a]C[5a]H)2(H){1|C<4>,1|H<1>} +RMD C4B C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +RMD C8C C(CCHH)(CCH)(H) +RMD C7C C(CCHH)(CCH)(H)2 +RMD C6C C(CCHH)(CCH)(H)2 +RMD C1C C(CCHH)(CCH)(H) +RMD C2C C(CCHH)(CCH)(H)2 +RMD C3C C(CCHH)(CCH)(H)2 +RMD C4C C(CCHH)(CCH)(H) +RMD C5C C(CCHH)(CCH)(H) +RMD H1 H(C[5]C[5]2H) +RMD H2 H(C[5]C[5]2H) +RMD H3 H(C[5]C[5]2H) +RMD H4 H(C[5]C[5]2H) +RMD H5 H(CN[5]CH) +RMD H6 H(CN[5]CH) +RMD H7 H(CC[5a]CH) +RMD H8 H(CC[5a]CH) +RMD H9 H(C[5a]C[5a]2) +RMD H10 H(C[5a]C[5a]2) +RMD H11 H(C[5a]C[5a]2) +RMD H12 H(C[5a]C[5a]2) +RMD H13 H(CCC) +RMD H14 H(CCCH) +RMD H15 H(CCCH) +RMD H16 H(CCCH) +RMD H17 H(CCCH) +RMD H18 H(CCC) +RMD H19 H(CCCH) +RMD H20 H(CCCH) +RMD H21 H(CCCH) +RMD H22 H(CCCH) +RMD H23 H(CCC) +RMD H24 H(CCC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RMD C2A C1A single 1.524 0.020 1.524 0.020 -RMD C2A C3A single 1.557 0.020 1.557 0.020 -RMD O1A C1A double 1.213 0.020 1.213 0.020 -RMD C1A NA single 1.309 0.020 1.309 0.020 -RMD C3A C4A single 1.521 0.020 1.521 0.020 -RMD C4A O2A double 1.204 0.020 1.204 0.020 -RMD NA C4A single 1.330 0.020 1.330 0.020 -RMD C1B NA single 1.501 0.020 1.501 0.020 -RMD C2B C1B single 1.545 0.020 1.545 0.020 -RMD C3B C2B single 1.530 0.020 1.530 0.020 -RMD C3B C7B single 1.340 0.020 1.340 0.020 -RMD C3B C4B single 1.347 0.020 1.347 0.020 -RMD RH C3B single 2.256 0.020 2.256 0.020 -RMD C7B C6B single 1.362 0.020 1.362 0.020 -RMD C7B RH single 2.195 0.020 2.195 0.020 -RMD C6B C5B single 1.453 0.020 1.453 0.020 -RMD C6B RH single 2.212 0.020 2.212 0.020 -RMD C5B C4B single 1.345 0.020 1.345 0.020 -RMD C5B RH single 2.191 0.020 2.191 0.020 -RMD C4B RH single 2.221 0.020 2.221 0.020 -RMD RH C8C single 2.012 0.020 2.012 0.020 -RMD RH C1C single 1.912 0.020 1.912 0.020 -RMD RH C4C single 1.965 0.020 1.965 0.020 -RMD C5C RH single 2.121 0.020 2.121 0.020 -RMD C8C C7C single 1.542 0.020 1.542 0.020 -RMD C8C C1C single 1.371 0.020 1.371 0.020 -RMD C7C C6C single 1.509 0.020 1.509 0.020 -RMD C6C C5C single 1.570 0.020 1.570 0.020 -RMD C1C C2C single 1.534 0.020 1.534 0.020 -RMD C2C C3C single 1.538 0.020 1.538 0.020 -RMD C3C C4C single 1.576 0.020 1.576 0.020 -RMD C4C C5C single 1.387 0.020 1.387 0.020 -RMD H1 C2A single 1.089 0.010 0.989 0.005 -RMD H2 C2A single 1.089 0.010 0.989 0.005 -RMD H3 C3A single 1.089 0.010 0.989 0.005 -RMD H4 C3A single 1.089 0.010 0.989 0.005 -RMD H5 C1B single 1.089 0.010 0.989 0.005 -RMD H6 C1B single 1.089 0.010 0.989 0.005 -RMD H7 C2B single 1.089 0.010 0.989 0.005 -RMD H8 C2B single 1.089 0.010 0.989 0.005 -RMD H9 C7B single 1.089 0.010 0.989 0.005 -RMD H10 C6B single 1.089 0.010 0.989 0.005 -RMD H11 C5B single 1.089 0.010 0.989 0.005 -RMD H12 C4B single 1.089 0.010 0.989 0.005 -RMD H13 C8C single 1.089 0.010 0.989 0.005 -RMD H14 C7C single 1.089 0.010 0.989 0.005 -RMD H15 C7C single 1.089 0.010 0.989 0.005 -RMD H16 C6C single 1.089 0.010 0.989 0.005 -RMD H17 C6C single 1.089 0.010 0.989 0.005 -RMD H18 C1C single 1.089 0.010 0.989 0.005 -RMD H19 C2C single 1.089 0.010 0.989 0.005 -RMD H20 C2C single 1.089 0.010 0.989 0.005 -RMD H21 C3C single 1.089 0.010 0.989 0.005 -RMD H22 C3C single 1.089 0.010 0.989 0.005 -RMD H23 C4C single 1.089 0.010 0.989 0.005 -RMD H24 C5C single 1.089 0.010 0.989 0.005 +RMD C3B RH SINGLE n 2.15 0.2 2.15 0.2 +RMD C7B RH SINGLE n 2.15 0.2 2.15 0.2 +RMD C6B RH SINGLE n 2.15 0.2 2.15 0.2 +RMD C5B RH SINGLE n 2.15 0.2 2.15 0.2 +RMD C4B RH SINGLE n 2.15 0.2 2.15 0.2 +RMD RH C8C SINGLE n 2.15 0.2 2.15 0.2 +RMD RH C1C SINGLE n 2.15 0.2 2.15 0.2 +RMD RH C4C SINGLE n 2.15 0.2 2.15 0.2 +RMD RH C5C SINGLE n 2.15 0.2 2.15 0.2 +RMD C2A C1A SINGLE n 1.500 0.0100 1.500 0.0100 +RMD C2A C3A SINGLE n 1.514 0.0100 1.514 0.0100 +RMD C1A O1A DOUBLE n 1.232 0.0175 1.232 0.0175 +RMD C1A NA SINGLE n 1.382 0.0100 1.382 0.0100 +RMD C3A C4A SINGLE n 1.500 0.0100 1.500 0.0100 +RMD C4A O2A DOUBLE n 1.232 0.0175 1.232 0.0175 +RMD C4A NA SINGLE n 1.382 0.0100 1.382 0.0100 +RMD NA C1B SINGLE n 1.461 0.0100 1.461 0.0100 +RMD C1B C2B SINGLE n 1.516 0.0200 1.516 0.0200 +RMD C2B C3B SINGLE n 1.499 0.0100 1.499 0.0100 +RMD C3B C7B SINGLE y 1.383 0.0200 1.383 0.0200 +RMD C3B C4B SINGLE y 1.383 0.0200 1.383 0.0200 +RMD C7B C6B DOUBLE y 1.423 0.0200 1.423 0.0200 +RMD C6B C5B SINGLE y 1.411 0.0182 1.411 0.0182 +RMD C5B C4B DOUBLE y 1.423 0.0200 1.423 0.0200 +RMD C8C C7C SINGLE n 1.484 0.0200 1.484 0.0200 +RMD C8C C1C SINGLE n 1.323 0.0129 1.323 0.0129 +RMD C7C C6C SINGLE n 1.519 0.0200 1.519 0.0200 +RMD C6C C5C SINGLE n 1.484 0.0200 1.484 0.0200 +RMD C1C C2C SINGLE n 1.484 0.0200 1.484 0.0200 +RMD C2C C3C SINGLE n 1.519 0.0200 1.519 0.0200 +RMD C3C C4C SINGLE n 1.484 0.0200 1.484 0.0200 +RMD C4C C5C SINGLE n 1.323 0.0129 1.323 0.0129 +RMD C2A H1 SINGLE n 1.092 0.0100 0.973 0.0180 +RMD C2A H2 SINGLE n 1.092 0.0100 0.973 0.0180 +RMD C3A H3 SINGLE n 1.092 0.0100 0.973 0.0180 +RMD C3A H4 SINGLE n 1.092 0.0100 0.973 0.0180 +RMD C1B H5 SINGLE n 1.092 0.0100 0.981 0.0103 +RMD C1B H6 SINGLE n 1.092 0.0100 0.981 0.0103 +RMD C2B H7 SINGLE n 1.092 0.0100 0.980 0.0157 +RMD C2B H8 SINGLE n 1.092 0.0100 0.980 0.0157 +RMD C7B H9 SINGLE n 1.085 0.0150 0.943 0.0157 +RMD C6B H10 SINGLE n 1.085 0.0150 0.941 0.0156 +RMD C5B H11 SINGLE n 1.085 0.0150 0.941 0.0156 +RMD C4B H12 SINGLE n 1.085 0.0150 0.943 0.0157 +RMD C8C H13 SINGLE n 1.092 0.0100 0.950 0.0200 +RMD C7C H14 SINGLE n 1.092 0.0100 0.978 0.0196 +RMD C7C H15 SINGLE n 1.092 0.0100 0.978 0.0196 +RMD C6C H16 SINGLE n 1.092 0.0100 0.978 0.0196 +RMD C6C H17 SINGLE n 1.092 0.0100 0.978 0.0196 +RMD C1C H18 SINGLE n 1.092 0.0100 0.950 0.0200 +RMD C2C H19 SINGLE n 1.092 0.0100 0.978 0.0196 +RMD C2C H20 SINGLE n 1.092 0.0100 0.978 0.0196 +RMD C3C H21 SINGLE n 1.092 0.0100 0.978 0.0196 +RMD C3C H22 SINGLE n 1.092 0.0100 0.978 0.0196 +RMD C4C H23 SINGLE n 1.092 0.0100 0.950 0.0200 +RMD C5C H24 SINGLE n 1.092 0.0100 0.950 0.0200 loop_ _chem_comp_angle.comp_id @@ -204,153 +257,90 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RMD O2A C4A C3A 127.899 3.000 -RMD O2A C4A NA 120.767 3.000 -RMD C3A C4A NA 111.309 3.000 -RMD C4A C3A H3 110.930 3.000 -RMD C4A C3A H4 110.953 3.000 -RMD C4A C3A C2A 103.538 3.000 -RMD H3 C3A H4 109.457 3.000 -RMD H3 C3A C2A 110.924 3.000 -RMD H4 C3A C2A 110.942 3.000 -RMD C3A C2A H2 112.213 3.000 -RMD C3A C2A H1 112.190 3.000 -RMD C3A C2A C1A 98.317 3.000 -RMD H2 C2A H1 109.461 3.000 -RMD H2 C2A C1A 112.173 3.000 -RMD H1 C2A C1A 112.168 3.000 -RMD C4A NA C1A 109.558 3.000 -RMD C4A NA C1B 125.094 3.000 -RMD C1A NA C1B 125.284 3.000 -RMD NA C1A O1A 121.606 3.000 -RMD NA C1A C2A 115.611 3.000 -RMD O1A C1A C2A 122.761 3.000 -RMD NA C1B H5 110.257 3.000 -RMD NA C1B H6 110.268 3.000 -RMD NA C1B C2B 106.341 3.000 -RMD H5 C1B H6 109.457 3.000 -RMD H5 C1B C2B 110.249 3.000 -RMD H6 C1B C2B 110.233 3.000 -RMD C1B C2B H7 109.668 3.000 -RMD C1B C2B H8 109.642 3.000 -RMD C1B C2B C3B 108.809 3.000 -RMD H7 C2B H8 109.461 3.000 -RMD H7 C2B C3B 109.596 3.000 -RMD H8 C2B C3B 109.650 3.000 -RMD C2B C3B RH 125.881 3.000 -RMD C2B C3B C7B 126.123 3.000 -RMD C2B C3B C4B 125.108 3.000 -RMD C7B C3B C4B 108.757 3.000 -RMD RH C3B C7B 70.016 3.000 -RMD RH C3B C4B 71.092 3.000 -RMD C3B RH C7B 34.996 3.000 -RMD C3B RH C6B 59.472 3.000 -RMD C3B RH C5B 59.248 3.000 -RMD C3B RH C4B 34.998 3.000 -RMD C3B RH C5C 105.648 3.000 -RMD C3B RH C8C 156.065 3.000 -RMD C3B RH C1C 135.771 3.000 -RMD C3B RH C4C 94.094 3.000 -RMD C7B RH C6B 36.008 3.000 -RMD C7B RH C5B 61.060 3.000 -RMD C6B RH C5B 38.522 3.000 -RMD C7B RH C4B 59.261 3.000 -RMD C6B RH C4B 60.864 3.000 -RMD C5B RH C4B 35.493 3.000 -RMD C7B RH C5C 127.798 3.000 -RMD C6B RH C5C 104.518 3.000 -RMD C5B RH C5C 68.743 3.000 -RMD C4B RH C5C 71.963 3.000 -RMD C8C RH C1C 40.803 3.000 -RMD C8C RH C4C 107.516 3.000 -RMD C1C RH C4C 84.248 3.000 -RMD C7B RH C8C 123.403 3.000 -RMD C6B RH C8C 109.785 3.000 -RMD C5B RH C8C 127.525 3.000 -RMD C4B RH C8C 162.097 3.000 -RMD C5C RH C8C 97.687 3.000 -RMD C7B RH C1C 131.261 3.000 -RMD C6B RH C1C 143.986 3.000 -RMD C5B RH C1C 164.817 3.000 -RMD C4B RH C1C 153.578 3.000 -RMD C5C RH C1C 100.705 3.000 -RMD C7B RH C4C 128.827 3.000 -RMD C6B RH C4C 131.083 3.000 -RMD C5B RH C4C 93.109 3.000 -RMD C4B RH C4C 74.119 3.000 -RMD C5C RH C4C 39.466 3.000 -RMD RH C7B H9 110.332 3.000 -RMD RH C7B C3B 74.988 3.000 -RMD RH C7B C6B 72.672 3.000 -RMD C3B C7B C6B 110.240 3.000 -RMD H9 C7B C3B 124.744 3.000 -RMD H9 C7B C6B 124.079 3.000 -RMD RH C6B H10 112.482 3.000 -RMD RH C6B C7B 71.319 3.000 -RMD RH C6B C5B 69.977 3.000 -RMD C7B C6B C5B 104.625 3.000 -RMD H10 C6B C7B 128.359 3.000 -RMD H10 C6B C5B 125.593 3.000 -RMD RH C5B H11 112.129 3.000 -RMD RH C5B C6B 71.501 3.000 -RMD RH C5B C4B 73.460 3.000 -RMD C6B C5B C4B 106.681 3.000 -RMD H11 C5B C6B 124.632 3.000 -RMD H11 C5B C4B 127.838 3.000 -RMD RH C4B H12 110.044 3.000 -RMD RH C4B C3B 73.910 3.000 -RMD RH C4B C5B 71.047 3.000 -RMD C3B C4B C5B 109.555 3.000 -RMD H12 C4B C3B 124.409 3.000 -RMD H12 C4B C5B 124.442 3.000 -RMD RH C5C H24 107.311 3.000 -RMD RH C5C C6C 94.246 3.000 -RMD RH C5C C4C 64.222 3.000 -RMD H24 C5C C6C 113.716 3.000 -RMD H24 C5C C4C 117.057 3.000 -RMD C6C C5C C4C 128.668 3.000 -RMD C5C C6C H16 107.013 3.000 -RMD C5C C6C H17 107.028 3.000 -RMD C5C C6C C7C 119.090 3.000 -RMD H16 C6C H17 109.490 3.000 -RMD H16 C6C C7C 107.005 3.000 -RMD H17 C6C C7C 107.002 3.000 -RMD C6C C7C H15 106.880 3.000 -RMD C6C C7C H14 106.856 3.000 -RMD C6C C7C C8C 119.689 3.000 -RMD H15 C7C H14 109.488 3.000 -RMD H15 C7C C8C 106.831 3.000 -RMD H14 C7C C8C 106.858 3.000 -RMD C5C C4C H23 111.449 3.000 -RMD C5C C4C C3C 134.774 3.000 -RMD C5C C4C RH 76.312 3.000 -RMD H23 C4C C3C 108.828 3.000 -RMD H23 C4C RH 104.957 3.000 -RMD C3C C4C RH 112.061 3.000 -RMD C4C C3C H21 109.013 3.000 -RMD C4C C3C H22 109.049 3.000 -RMD C4C C3C C2C 111.281 3.000 -RMD H21 C3C H22 109.479 3.000 -RMD H21 C3C C2C 109.002 3.000 -RMD H22 C3C C2C 108.997 3.000 -RMD C3C C2C H19 110.113 3.000 -RMD C3C C2C H20 110.167 3.000 -RMD C3C C2C C1C 106.763 3.000 -RMD H19 C2C H20 109.452 3.000 -RMD H19 C2C C1C 110.170 3.000 -RMD H20 C2C C1C 110.146 3.000 -RMD C2C C1C H18 107.499 3.000 -RMD C2C C1C C8C 135.129 3.000 -RMD C2C C1C RH 120.069 3.000 -RMD H18 C1C C8C 109.711 3.000 -RMD H18 C1C RH 103.998 3.000 -RMD C8C C1C RH 73.524 3.000 -RMD C1C C8C H13 116.804 3.000 -RMD C1C C8C RH 65.673 3.000 -RMD C1C C8C C7C 128.963 3.000 -RMD RH C8C C7C 92.476 3.000 -RMD H13 C8C RH 107.893 3.000 -RMD H13 C8C C7C 113.680 3.000 +RMD C1A C2A C3A 105.304 1.50 +RMD C1A C2A H1 110.633 1.50 +RMD C1A C2A H2 110.633 1.50 +RMD C3A C2A H1 110.857 1.50 +RMD C3A C2A H2 110.857 1.50 +RMD H1 C2A H2 108.814 1.50 +RMD C2A C1A O1A 127.179 2.53 +RMD C2A C1A NA 108.611 1.50 +RMD O1A C1A NA 124.210 1.50 +RMD C2A C3A C4A 105.304 1.50 +RMD C2A C3A H3 110.857 1.50 +RMD C2A C3A H4 110.857 1.50 +RMD C4A C3A H3 110.633 1.50 +RMD C4A C3A H4 110.633 1.50 +RMD H3 C3A H4 108.814 1.50 +RMD C3A C4A O2A 127.179 2.53 +RMD C3A C4A NA 108.611 1.50 +RMD O2A C4A NA 124.210 1.50 +RMD C1A NA C4A 113.488 1.50 +RMD C1A NA C1B 123.256 3.00 +RMD C4A NA C1B 123.256 3.00 +RMD NA C1B C2B 111.610 2.33 +RMD NA C1B H5 109.031 1.50 +RMD NA C1B H6 109.031 1.50 +RMD C2B C1B H5 109.284 1.50 +RMD C2B C1B H6 109.284 1.50 +RMD H5 C1B H6 107.971 1.50 +RMD C1B C2B C3B 113.549 3.00 +RMD C1B C2B H7 109.036 1.50 +RMD C1B C2B H8 109.036 1.50 +RMD C3B C2B H7 109.035 1.50 +RMD C3B C2B H8 109.035 1.50 +RMD H7 C2B H8 107.743 1.50 +RMD C2B C3B C7B 126.210 3.00 +RMD C2B C3B C4B 126.210 3.00 +RMD C7B C3B C4B 107.579 1.50 +RMD C3B C7B C6B 108.227 1.50 +RMD C3B C7B H9 125.345 2.86 +RMD C6B C7B H9 126.428 2.30 +RMD C7B C6B C5B 107.983 1.50 +RMD C7B C6B H10 126.008 2.30 +RMD C5B C6B H10 126.008 2.30 +RMD C6B C5B C4B 107.983 1.50 +RMD C6B C5B H11 126.008 2.30 +RMD C4B C5B H11 126.008 2.30 +RMD C3B C4B C5B 108.227 1.50 +RMD C3B C4B H12 125.345 2.86 +RMD C5B C4B H12 126.428 2.30 +RMD C7C C8C C1C 125.838 3.00 +RMD C7C C8C H13 116.987 3.00 +RMD C1C C8C H13 117.175 3.00 +RMD C8C C7C C6C 114.221 3.00 +RMD C8C C7C H14 108.809 1.50 +RMD C8C C7C H15 108.809 1.50 +RMD C6C C7C H14 109.200 3.00 +RMD C6C C7C H15 109.200 3.00 +RMD H14 C7C H15 107.682 2.95 +RMD C7C C6C C5C 114.221 3.00 +RMD C7C C6C H16 109.200 3.00 +RMD C7C C6C H17 109.200 3.00 +RMD C5C C6C H16 108.809 1.50 +RMD C5C C6C H17 108.809 1.50 +RMD H16 C6C H17 107.682 2.95 +RMD C8C C1C C2C 125.838 3.00 +RMD C8C C1C H18 117.175 3.00 +RMD C2C C1C H18 116.987 3.00 +RMD C1C C2C C3C 114.221 3.00 +RMD C1C C2C H19 108.809 1.50 +RMD C1C C2C H20 108.809 1.50 +RMD C3C C2C H19 109.200 3.00 +RMD C3C C2C H20 109.200 3.00 +RMD H19 C2C H20 107.682 2.95 +RMD C2C C3C C4C 114.221 3.00 +RMD C2C C3C H21 109.200 3.00 +RMD C2C C3C H22 109.200 3.00 +RMD C4C C3C H21 108.809 1.50 +RMD C4C C3C H22 108.809 1.50 +RMD H21 C3C H22 107.682 2.95 +RMD C3C C4C C5C 125.838 3.00 +RMD C3C C4C H23 116.987 3.00 +RMD C5C C4C H23 117.175 3.00 +RMD C6C C5C C4C 125.838 3.00 +RMD C6C C5C H24 116.987 3.00 +RMD C4C C5C H24 117.175 3.00 loop_ _chem_comp_tor.comp_id @@ -362,31 +352,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RMD var_1 O2A C4A C3A C2A 166.606 20.000 3 -RMD var_2 C4A C3A C2A C1A 11.856 20.000 3 -RMD var_3 C3A C2A C1A NA -10.512 20.000 3 -RMD var_4 O2A C4A NA C1B 4.113 20.000 2 -RMD var_5 C4A NA C1A O1A -177.812 20.000 2 -RMD var_6 C4A NA C1B C2B -146.046 20.000 3 -RMD var_7 NA C1B C2B C3B -115.813 20.000 3 -RMD var_8 C1B C2B C3B RH 148.445 20.000 3 -RMD var_9 C2B C3B C7B RH 120.443 20.000 3 -RMD var_10 C2B C3B C4B RH -121.098 20.000 3 -RMD var_11 C2B C3B RH C5C 104.053 20.000 3 -RMD var_12 C3B RH C8C C1C 95.343 20.000 3 -RMD var_13 C3B RH C1C C2C 82.329 20.000 3 -RMD var_14 C3B RH C4C C5C 109.787 20.000 3 -RMD var_15 C3B RH C6B C7B 36.269 20.000 3 -RMD var_16 C3B RH C5B C6B 78.368 20.000 3 -RMD var_17 C3B RH C5C C4C -77.080 20.000 3 -RMD var_18 RH C5C C6C C7C 2.807 20.000 3 -RMD var_19 C5C C6C C7C C8C 29.261 20.000 3 -RMD var_20 RH C5C C4C C3C -107.633 20.000 3 -RMD var_21 C5C C4C C3C C2C 65.973 20.000 3 -RMD var_22 C4C C3C C2C C1C 19.607 20.000 3 -RMD var_23 C3C C2C C1C C8C -102.196 20.000 3 -RMD var_24 C2C C1C C8C RH 116.326 20.000 3 -RMD var_25 C1C C8C C7C C6C 18.888 20.000 3 +RMD sp2_sp3_1 O1A C1A C2A C3A 180.000 20.0 6 +RMD sp3_sp3_1 C1A C2A C3A C4A 180.000 10.0 3 +RMD const_0 C5B C6B C7B C3B 0.000 0.0 1 +RMD const_1 C4B C5B C6B C7B 0.000 0.0 1 +RMD const_2 C3B C4B C5B C6B 0.000 0.0 1 +RMD sp2_sp3_2 C6C C7C C8C C1C 180.000 20.0 3 +RMD sp2_sp2_1 C2C C1C C8C C7C 180.000 5.0 3 +RMD sp3_sp3_2 C5C C6C C7C C8C 180.000 10.0 3 +RMD sp2_sp3_3 C4C C5C C6C C7C 180.000 20.0 3 +RMD sp2_sp3_4 C8C C1C C2C C3C 180.000 20.0 3 +RMD sp3_sp3_3 C1C C2C C3C C4C 180.000 10.0 3 +RMD sp2_sp3_5 C2C C3C C4C C5C 180.000 20.0 3 +RMD sp2_sp2_2 O1A C1A NA C1B 0.000 5.0 1 +RMD sp2_sp2_3 C3C C4C C5C C6C 180.000 5.0 3 +RMD sp2_sp3_6 O2A C4A C3A C2A 180.000 20.0 6 +RMD sp2_sp2_4 O2A C4A NA C1B 0.000 5.0 1 +RMD sp2_sp3_7 C1A NA C1B C2B -90.000 20.0 6 +RMD sp3_sp3_4 NA C1B C2B C3B 180.000 10.0 3 +RMD sp2_sp3_8 C7B C3B C2B C1B -90.000 20.0 6 +RMD const_3 C2B C3B C7B C6B 180.000 0.0 1 +RMD const_4 C2B C3B C4B C5B 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -396,30 +382,78 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -RMD chir_01 C3B C2B C7B C4B positiv -RMD chir_02 C7B C3B C6B RH positiv -RMD chir_03 C6B C7B C5B RH positiv -RMD chir_04 C5B C6B C4B RH positiv -RMD chir_05 C4B C3B C5B RH negativ -RMD chir_06 C8C RH C7C C1C positiv -RMD chir_07 C1C RH C8C C2C positiv -RMD chir_08 C4C RH C3C C5C positiv -RMD chir_09 C5C RH C6C C4C negativ +RMD chir_1 C8C C7C C1C H13 positive +RMD chir_2 C1C C2C C8C H18 positive +RMD chir_3 C4C C3C C5C H23 negative +RMD chir_4 C5C C6C C4C H24 negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RMD plan-1 C1A 0.020 -RMD plan-1 C2A 0.020 -RMD plan-1 O1A 0.020 -RMD plan-1 NA 0.020 -RMD plan-2 C4A 0.020 -RMD plan-2 C3A 0.020 -RMD plan-2 O2A 0.020 -RMD plan-2 NA 0.020 -RMD plan-3 NA 0.020 -RMD plan-3 C1A 0.020 +RMD plan-1 C2B 0.020 +RMD plan-1 C3B 0.020 +RMD plan-1 C4B 0.020 +RMD plan-1 C5B 0.020 +RMD plan-1 C6B 0.020 +RMD plan-1 C7B 0.020 +RMD plan-1 H10 0.020 +RMD plan-1 H11 0.020 +RMD plan-1 H12 0.020 +RMD plan-1 H9 0.020 +RMD plan-2 C1A 0.020 +RMD plan-2 C2A 0.020 +RMD plan-2 NA 0.020 +RMD plan-2 O1A 0.020 +RMD plan-3 C3A 0.020 RMD plan-3 C4A 0.020 -RMD plan-3 C1B 0.020 +RMD plan-3 NA 0.020 +RMD plan-3 O2A 0.020 +RMD plan-4 C1A 0.020 +RMD plan-4 C1B 0.020 +RMD plan-4 C4A 0.020 +RMD plan-4 NA 0.020 +RMD plan-5 C1C 0.020 +RMD plan-5 C7C 0.020 +RMD plan-5 C8C 0.020 +RMD plan-5 H13 0.020 +RMD plan-6 C1C 0.020 +RMD plan-6 C2C 0.020 +RMD plan-6 C8C 0.020 +RMD plan-6 H18 0.020 +RMD plan-7 C3C 0.020 +RMD plan-7 C4C 0.020 +RMD plan-7 C5C 0.020 +RMD plan-7 H23 0.020 +RMD plan-8 C4C 0.020 +RMD plan-8 C5C 0.020 +RMD plan-8 C6C 0.020 +RMD plan-8 H24 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RMD ring-1 C2A NO +RMD ring-1 C1A NO +RMD ring-1 C3A NO +RMD ring-1 C4A NO +RMD ring-1 NA NO +RMD ring-2 C3B YES +RMD ring-2 C7B YES +RMD ring-2 C6B YES +RMD ring-2 C5B YES +RMD ring-2 C4B YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RMD acedrg 311 'dictionary generator' +RMD 'acedrg_database' 12 'data source' +RMD rdkit 2019.09.1 'Chemoinformatics tool' +RMD servalcat 0.4.93 'optimization tool' +RMD metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RML.cif b/r/RML.cif new file mode 100644 index 000000000..0b6790cca --- /dev/null +++ b/r/RML.cif @@ -0,0 +1,764 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RML RML . NON-POLYMER 78 52 . + +data_comp_RML +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RML RU RU RU RU 0.00 -0.544 -27.453 11.914 +RML C53 C53 C CH3 0 8.287 -23.620 17.882 +RML C17 C17 C CR6 0 7.543 -24.573 16.973 +RML C18 C18 C CR6 0 8.164 -25.765 16.449 +RML C52 C52 C CH3 0 9.592 -26.135 16.788 +RML C14 C14 C CR16 0 7.436 -26.596 15.630 +RML C16 C16 C CR16 0 6.239 -24.292 16.633 +RML C15 C15 C CR66 0 5.484 -25.136 15.788 +RML N3 N3 N NRD6 0 4.204 -24.820 15.480 +RML C13 C13 C CR66 0 6.097 -26.316 15.274 +RML N4 N4 N NRD6 0 5.420 -27.160 14.461 +RML C7 C7 C CR66 0 4.163 -26.839 14.165 +RML C6 C6 C CR66 0 3.549 -25.657 14.680 +RML C5 C5 C CR66 0 2.164 -25.348 14.326 +RML C4 C4 C CR16 0 1.514 -24.202 14.804 +RML C3 C3 C CR16 0 0.217 -23.966 14.438 +RML C2 C2 C CR16 0 -0.424 -24.882 13.593 +RML C8 C8 C CR66 0 3.404 -27.730 13.288 +RML C10 C10 C CR66 0 2.063 -27.423 12.950 +RML C1 C1 C CR66 0 1.434 -26.215 13.476 +RML N2 N2 N NRD6 1 0.150 -25.978 13.119 +RML N1 N1 N NRD6 1 1.316 -28.211 12.142 +RML C12 C12 C CR16 0 1.883 -29.309 11.663 +RML C11 C11 C CR16 0 3.200 -29.694 11.942 +RML C9 C9 C CR16 0 3.961 -28.900 12.757 +RML N8 N8 N NRD6 1 -1.123 -28.934 10.606 +RML C28 C28 C CR16 0 -1.677 -30.131 10.735 +RML C27 C27 C CR16 0 -1.948 -30.940 9.625 +RML N7 N7 N NRD6 0 -1.672 -30.564 8.397 +RML C26 C26 C CR66 0 -0.824 -28.512 9.352 +RML C25 C25 C CR66 0 -1.099 -29.332 8.224 +RML C24 C24 C CR16 0 -0.771 -28.857 6.916 +RML C23 C23 C CR16 0 -0.207 -27.648 6.733 +RML C22 C22 C CR66 0 0.086 -26.792 7.839 +RML N6 N6 N NRD6 0 0.660 -25.564 7.639 +RML C19 C19 C CR66 0 -0.223 -27.225 9.157 +RML N5 N5 N NRD6 1 0.043 -26.436 10.227 +RML C20 C20 C CR16 0 0.598 -25.255 9.995 +RML C21 C21 C CR16 0 0.903 -24.827 8.698 +RML N12 N12 N NRD6 1 -2.450 -26.673 11.829 +RML C38 C38 C CR16 0 -3.072 -25.809 11.040 +RML C37 C37 C CR16 0 -4.434 -25.521 11.194 +RML N11 N11 N NRD6 0 -5.171 -26.085 12.123 +RML C36 C36 C CR66 0 -3.179 -27.275 12.801 +RML C29 C29 C CR66 0 -2.554 -28.218 13.682 +RML N9 N9 N NRD6 1 -1.237 -28.503 13.539 +RML C30 C30 C CR16 0 -0.704 -29.380 14.378 +RML C31 C31 C CR16 0 -1.464 -29.998 15.377 +RML C35 C35 C CR66 0 -4.562 -26.985 12.959 +RML C34 C34 C CR16 0 -5.302 -27.637 13.992 +RML C33 C33 C CR16 0 -4.715 -28.522 14.820 +RML C32 C32 C CR66 0 -3.328 -28.844 14.696 +RML N10 N10 N NRD6 0 -2.742 -29.747 15.545 +RML H1 H1 H H 0 7.732 -22.848 18.086 +RML H2 H2 H H 0 9.098 -23.310 17.444 +RML H3 H3 H H 0 8.517 -24.070 18.713 +RML H4 H4 H H 0 10.191 -25.413 16.533 +RML H5 H5 H H 0 9.853 -26.941 16.310 +RML H6 H6 H H 0 9.670 -26.299 17.743 +RML H7 H7 H H 0 7.839 -27.380 15.286 +RML H8 H8 H H 0 5.830 -23.509 16.972 +RML H9 H9 H H 0 1.961 -23.597 15.371 +RML H10 H10 H H 0 -0.240 -23.203 14.747 +RML H11 H11 H H 0 -1.316 -24.710 13.347 +RML H12 H12 H H 0 1.369 -29.862 11.102 +RML H13 H13 H H 0 3.554 -30.485 11.574 +RML H14 H14 H H 0 4.849 -29.144 12.956 +RML H15 H15 H H 0 -1.895 -30.448 11.604 +RML H16 H16 H H 0 -2.346 -31.792 9.764 +RML H17 H17 H H 0 -0.954 -29.402 6.168 +RML H18 H18 H H 0 -0.002 -27.360 5.859 +RML H19 H19 H H 0 0.794 -24.684 10.730 +RML H20 H20 H H 0 1.302 -23.971 8.578 +RML H21 H21 H H 0 -2.581 -25.374 10.352 +RML H22 H22 H H 0 -4.840 -24.895 10.605 +RML H23 H23 H H 0 0.219 -29.596 14.298 +RML H24 H24 H H 0 -1.041 -30.622 15.957 +RML H25 H25 H H 0 -6.219 -27.443 14.096 +RML H26 H26 H H 0 -5.227 -28.938 15.493 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RML C53 C(C[6a]C[6a]2)(H)3 +RML C17 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(CH3){1|C<3>,1|H<1>,1|N<2>} +RML C18 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(CH3){1|C<3>,1|H<1>,1|N<2>} +RML C52 C(C[6a]C[6a]2)(H)3 +RML C14 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(H){1|C<4>,1|N<2>,2|C<3>} +RML C16 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(H){1|C<4>,1|N<2>,2|C<3>} +RML C15 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>} +RML N3 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +RML C13 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>} +RML N4 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +RML C7 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +RML C6 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +RML C5 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +RML C4 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +RML C3 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RML C2 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RML C8 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +RML C10 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +RML C1 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +RML N2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RML N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RML C12 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RML C11 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RML C9 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +RML N8 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +RML C28 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RML C27 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RML N7 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RML C26 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +RML C25 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +RML C24 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +RML C23 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +RML C22 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +RML N6 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RML C19 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +RML N5 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +RML C20 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RML C21 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RML N12 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +RML C38 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RML C37 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RML N11 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RML C36 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +RML C29 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +RML N9 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +RML C30 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RML C31 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RML C35 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +RML C34 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +RML C33 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +RML C32 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +RML N10 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RML H1 H(CC[6a]HH) +RML H2 H(CC[6a]HH) +RML H3 H(CC[6a]HH) +RML H4 H(CC[6a]HH) +RML H5 H(CC[6a]HH) +RML H6 H(CC[6a]HH) +RML H7 H(C[6a]C[6a,6a]C[6a]) +RML H8 H(C[6a]C[6a,6a]C[6a]) +RML H9 H(C[6a]C[6a,6a]C[6a]) +RML H10 H(C[6a]C[6a]2) +RML H11 H(C[6a]C[6a]N[6a]) +RML H12 H(C[6a]C[6a]N[6a]) +RML H13 H(C[6a]C[6a]2) +RML H14 H(C[6a]C[6a,6a]C[6a]) +RML H15 H(C[6a]C[6a]N[6a]) +RML H16 H(C[6a]C[6a]N[6a]) +RML H17 H(C[6a]C[6a,6a]C[6a]) +RML H18 H(C[6a]C[6a,6a]C[6a]) +RML H19 H(C[6a]C[6a]N[6a]) +RML H20 H(C[6a]C[6a]N[6a]) +RML H21 H(C[6a]C[6a]N[6a]) +RML H22 H(C[6a]C[6a]N[6a]) +RML H23 H(C[6a]C[6a]N[6a]) +RML H24 H(C[6a]C[6a]N[6a]) +RML H25 H(C[6a]C[6a,6a]C[6a]) +RML H26 H(C[6a]C[6a,6a]C[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RML N5 RU SINGLE n 2.07 0.06 2.07 0.06 +RML N8 RU SINGLE n 2.07 0.06 2.07 0.06 +RML N12 RU SINGLE n 2.07 0.06 2.07 0.06 +RML RU N1 SINGLE n 2.07 0.06 2.07 0.06 +RML RU N2 SINGLE n 2.07 0.06 2.07 0.06 +RML RU N9 SINGLE n 2.07 0.06 2.07 0.06 +RML C24 C23 DOUBLE y 1.343 0.0100 1.343 0.0100 +RML C23 C22 SINGLE y 1.427 0.0100 1.427 0.0100 +RML C25 C24 SINGLE y 1.427 0.0100 1.427 0.0100 +RML C22 N6 SINGLE y 1.370 0.0100 1.370 0.0100 +RML N6 C21 DOUBLE y 1.312 0.0100 1.312 0.0100 +RML C22 C19 DOUBLE y 1.433 0.0200 1.433 0.0200 +RML N7 C25 DOUBLE y 1.370 0.0100 1.370 0.0100 +RML C26 C25 SINGLE y 1.433 0.0200 1.433 0.0200 +RML C27 N7 SINGLE y 1.312 0.0100 1.312 0.0100 +RML C20 C21 SINGLE y 1.397 0.0157 1.397 0.0157 +RML C26 C19 SINGLE y 1.446 0.0200 1.446 0.0200 +RML C19 N5 SINGLE y 1.357 0.0106 1.357 0.0106 +RML N8 C26 DOUBLE y 1.357 0.0106 1.357 0.0106 +RML C28 C27 DOUBLE y 1.397 0.0157 1.397 0.0157 +RML N5 C20 DOUBLE y 1.326 0.0100 1.326 0.0100 +RML N8 C28 SINGLE y 1.326 0.0100 1.326 0.0100 +RML C38 C37 SINGLE y 1.397 0.0157 1.397 0.0157 +RML N12 C38 DOUBLE y 1.326 0.0100 1.326 0.0100 +RML C37 N11 DOUBLE y 1.312 0.0100 1.312 0.0100 +RML N1 C12 SINGLE y 1.325 0.0104 1.325 0.0104 +RML C12 C11 DOUBLE y 1.402 0.0103 1.402 0.0103 +RML N12 C36 SINGLE y 1.357 0.0106 1.357 0.0106 +RML C10 N1 DOUBLE y 1.352 0.0100 1.352 0.0100 +RML C11 C9 SINGLE y 1.369 0.0100 1.369 0.0100 +RML N11 C35 SINGLE y 1.370 0.0100 1.370 0.0100 +RML C36 C35 DOUBLE y 1.433 0.0200 1.433 0.0200 +RML C36 C29 SINGLE y 1.446 0.0200 1.446 0.0200 +RML C8 C9 DOUBLE y 1.398 0.0100 1.398 0.0100 +RML C8 C10 SINGLE y 1.416 0.0200 1.416 0.0200 +RML C10 C1 SINGLE y 1.452 0.0200 1.452 0.0200 +RML C35 C34 SINGLE y 1.427 0.0100 1.427 0.0100 +RML C2 N2 DOUBLE y 1.325 0.0104 1.325 0.0104 +RML C1 N2 SINGLE y 1.352 0.0100 1.352 0.0100 +RML C3 C2 SINGLE y 1.402 0.0103 1.402 0.0103 +RML C7 C8 SINGLE y 1.460 0.0100 1.460 0.0100 +RML C5 C1 DOUBLE y 1.416 0.0200 1.416 0.0200 +RML C29 N9 DOUBLE y 1.357 0.0106 1.357 0.0106 +RML N9 C30 SINGLE y 1.326 0.0100 1.326 0.0100 +RML C29 C32 SINGLE y 1.433 0.0200 1.433 0.0200 +RML C34 C33 DOUBLE y 1.343 0.0100 1.343 0.0100 +RML C4 C3 DOUBLE y 1.369 0.0100 1.369 0.0100 +RML N4 C7 DOUBLE y 1.329 0.0100 1.329 0.0100 +RML C7 C6 SINGLE y 1.425 0.0100 1.425 0.0100 +RML C30 C31 DOUBLE y 1.397 0.0157 1.397 0.0157 +RML C5 C4 SINGLE y 1.398 0.0100 1.398 0.0100 +RML C6 C5 SINGLE y 1.460 0.0100 1.460 0.0100 +RML C13 N4 SINGLE y 1.355 0.0100 1.355 0.0100 +RML N3 C6 DOUBLE y 1.329 0.0100 1.329 0.0100 +RML C33 C32 SINGLE y 1.427 0.0100 1.427 0.0100 +RML C32 N10 DOUBLE y 1.370 0.0100 1.370 0.0100 +RML C31 N10 SINGLE y 1.312 0.0100 1.312 0.0100 +RML C14 C13 DOUBLE y 1.415 0.0100 1.415 0.0100 +RML C15 C13 SINGLE y 1.430 0.0103 1.430 0.0103 +RML C15 N3 SINGLE y 1.355 0.0100 1.355 0.0100 +RML C18 C14 SINGLE y 1.373 0.0100 1.373 0.0100 +RML C16 C15 DOUBLE y 1.415 0.0100 1.415 0.0100 +RML C18 C52 SINGLE n 1.507 0.0100 1.507 0.0100 +RML C17 C18 DOUBLE y 1.433 0.0100 1.433 0.0100 +RML C17 C16 SINGLE y 1.373 0.0100 1.373 0.0100 +RML C53 C17 SINGLE n 1.507 0.0100 1.507 0.0100 +RML C53 H1 SINGLE n 1.092 0.0100 0.972 0.0144 +RML C53 H2 SINGLE n 1.092 0.0100 0.972 0.0144 +RML C53 H3 SINGLE n 1.092 0.0100 0.972 0.0144 +RML C52 H4 SINGLE n 1.092 0.0100 0.972 0.0144 +RML C52 H5 SINGLE n 1.092 0.0100 0.972 0.0144 +RML C52 H6 SINGLE n 1.092 0.0100 0.972 0.0144 +RML C14 H7 SINGLE n 1.085 0.0150 0.946 0.0100 +RML C16 H8 SINGLE n 1.085 0.0150 0.946 0.0100 +RML C4 H9 SINGLE n 1.085 0.0150 0.943 0.0165 +RML C3 H10 SINGLE n 1.085 0.0150 0.941 0.0183 +RML C2 H11 SINGLE n 1.085 0.0150 0.942 0.0200 +RML C12 H12 SINGLE n 1.085 0.0150 0.942 0.0200 +RML C11 H13 SINGLE n 1.085 0.0150 0.941 0.0183 +RML C9 H14 SINGLE n 1.085 0.0150 0.943 0.0165 +RML C28 H15 SINGLE n 1.085 0.0150 0.951 0.0200 +RML C27 H16 SINGLE n 1.085 0.0150 0.951 0.0200 +RML C24 H17 SINGLE n 1.085 0.0150 0.943 0.0165 +RML C23 H18 SINGLE n 1.085 0.0150 0.943 0.0165 +RML C20 H19 SINGLE n 1.085 0.0150 0.951 0.0200 +RML C21 H20 SINGLE n 1.085 0.0150 0.951 0.0200 +RML C38 H21 SINGLE n 1.085 0.0150 0.951 0.0200 +RML C37 H22 SINGLE n 1.085 0.0150 0.951 0.0200 +RML C30 H23 SINGLE n 1.085 0.0150 0.951 0.0200 +RML C31 H24 SINGLE n 1.085 0.0150 0.951 0.0200 +RML C34 H25 SINGLE n 1.085 0.0150 0.943 0.0165 +RML C33 H26 SINGLE n 1.085 0.0150 0.943 0.0165 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RML RU N5 C19 121.1445 5.0 +RML RU N5 C20 121.1445 5.0 +RML RU N8 C26 121.1445 5.0 +RML RU N8 C28 121.1445 5.0 +RML RU N12 C38 121.1445 5.0 +RML RU N12 C36 121.1445 5.0 +RML RU N1 C12 121.4075 5.0 +RML RU N1 C10 121.4075 5.0 +RML RU N2 C2 121.4075 5.0 +RML RU N2 C1 121.4075 5.0 +RML RU N9 C29 121.1445 5.0 +RML RU N9 C30 121.1445 5.0 +RML C17 C53 H1 109.566 1.50 +RML C17 C53 H2 109.566 1.50 +RML C17 C53 H3 109.566 1.50 +RML H1 C53 H2 109.334 1.91 +RML H1 C53 H3 109.334 1.91 +RML H2 C53 H3 109.334 1.91 +RML C18 C17 C16 119.373 1.50 +RML C18 C17 C53 120.604 1.50 +RML C16 C17 C53 120.023 1.50 +RML C14 C18 C52 120.023 1.50 +RML C14 C18 C17 119.373 1.50 +RML C52 C18 C17 120.604 1.50 +RML C18 C52 H4 109.566 1.50 +RML C18 C52 H5 109.566 1.50 +RML C18 C52 H6 109.566 1.50 +RML H4 C52 H5 109.334 1.91 +RML H4 C52 H6 109.334 1.91 +RML H5 C52 H6 109.334 1.91 +RML C13 C14 C18 121.666 1.50 +RML C13 C14 H7 118.960 1.63 +RML C18 C14 H7 119.374 1.50 +RML C15 C16 C17 121.666 1.50 +RML C15 C16 H8 118.960 1.63 +RML C17 C16 H8 119.374 1.50 +RML C13 C15 N3 121.385 1.50 +RML C13 C15 C16 118.961 1.50 +RML N3 C15 C16 119.654 1.50 +RML C6 N3 C15 116.796 1.50 +RML N4 C13 C14 119.645 1.50 +RML N4 C13 C15 121.394 1.50 +RML C14 C13 C15 118.961 1.50 +RML C7 N4 C13 116.796 1.50 +RML C8 C7 N4 118.567 1.50 +RML C8 C7 C6 119.623 1.50 +RML N4 C7 C6 121.811 1.50 +RML C7 C6 C5 119.623 1.50 +RML C7 C6 N3 121.811 1.50 +RML C5 C6 N3 118.567 1.50 +RML C1 C5 C4 118.239 1.50 +RML C1 C5 C6 120.424 1.50 +RML C4 C5 C6 121.337 1.50 +RML C3 C4 C5 119.240 1.50 +RML C3 C4 H9 120.391 1.50 +RML C5 C4 H9 120.369 1.50 +RML C2 C3 C4 118.678 1.50 +RML C2 C3 H10 120.472 1.50 +RML C4 C3 H10 120.850 1.50 +RML N2 C2 C3 124.071 1.50 +RML N2 C2 H11 117.760 1.50 +RML C3 C2 H11 118.169 1.50 +RML C9 C8 C10 118.239 1.50 +RML C9 C8 C7 121.337 1.50 +RML C10 C8 C7 120.424 1.50 +RML N1 C10 C8 122.586 1.50 +RML N1 C10 C1 117.460 1.50 +RML C8 C10 C1 119.954 1.50 +RML C10 C1 N2 117.460 1.50 +RML C10 C1 C5 119.954 1.50 +RML N2 C1 C5 122.586 1.50 +RML C2 N2 C1 117.185 1.50 +RML C12 N1 C10 117.185 1.50 +RML N1 C12 C11 124.071 1.50 +RML N1 C12 H12 117.760 1.50 +RML C11 C12 H12 118.169 1.50 +RML C12 C11 C9 118.678 1.50 +RML C12 C11 H13 120.472 1.50 +RML C9 C11 H13 120.850 1.50 +RML C11 C9 C8 119.240 1.50 +RML C11 C9 H14 120.391 1.50 +RML C8 C9 H14 120.369 1.50 +RML C26 N8 C28 117.711 1.50 +RML C27 C28 N8 122.153 1.50 +RML C27 C28 H15 118.996 2.52 +RML N8 C28 H15 118.851 3.00 +RML N7 C27 C28 122.209 1.50 +RML N7 C27 H16 118.759 1.50 +RML C28 C27 H16 119.032 2.52 +RML C25 N7 C27 117.496 1.50 +RML C25 C26 C19 119.877 1.50 +RML C25 C26 N8 120.215 1.50 +RML C19 C26 N8 119.908 1.50 +RML C24 C25 N7 120.160 1.50 +RML C24 C25 C26 119.625 1.50 +RML N7 C25 C26 120.215 1.50 +RML C23 C24 C25 120.498 1.50 +RML C23 C24 H17 119.806 1.50 +RML C25 C24 H17 119.696 1.50 +RML C24 C23 C22 120.498 1.50 +RML C24 C23 H18 119.806 1.50 +RML C22 C23 H18 119.696 1.50 +RML C23 C22 N6 120.160 1.50 +RML C23 C22 C19 119.625 1.50 +RML N6 C22 C19 120.215 1.50 +RML C22 N6 C21 117.496 1.50 +RML C22 C19 C26 119.877 1.50 +RML C22 C19 N5 120.215 1.50 +RML C26 C19 N5 119.908 1.50 +RML C19 N5 C20 117.711 1.50 +RML C21 C20 N5 122.153 1.50 +RML C21 C20 H19 118.996 2.52 +RML N5 C20 H19 118.851 3.00 +RML N6 C21 C20 122.209 1.50 +RML N6 C21 H20 118.759 1.50 +RML C20 C21 H20 119.032 2.52 +RML C38 N12 C36 117.711 1.50 +RML C37 C38 N12 122.153 1.50 +RML C37 C38 H21 118.996 2.52 +RML N12 C38 H21 118.851 3.00 +RML C38 C37 N11 122.209 1.50 +RML C38 C37 H22 119.032 2.52 +RML N11 C37 H22 118.759 1.50 +RML C37 N11 C35 117.496 1.50 +RML N12 C36 C35 120.215 1.50 +RML N12 C36 C29 119.908 1.50 +RML C35 C36 C29 119.877 1.50 +RML C36 C29 N9 119.908 1.50 +RML C36 C29 C32 119.877 1.50 +RML N9 C29 C32 120.215 1.50 +RML C29 N9 C30 117.711 1.50 +RML N9 C30 C31 122.153 1.50 +RML N9 C30 H23 118.851 3.00 +RML C31 C30 H23 118.996 2.52 +RML C30 C31 N10 122.209 1.50 +RML C30 C31 H24 119.032 2.52 +RML N10 C31 H24 118.759 1.50 +RML N11 C35 C36 120.215 1.50 +RML N11 C35 C34 120.160 1.50 +RML C36 C35 C34 119.625 1.50 +RML C35 C34 C33 120.498 1.50 +RML C35 C34 H25 119.696 1.50 +RML C33 C34 H25 119.806 1.50 +RML C34 C33 C32 120.498 1.50 +RML C34 C33 H26 119.806 1.50 +RML C32 C33 H26 119.696 1.50 +RML C29 C32 C33 119.625 1.50 +RML C29 C32 N10 120.215 1.50 +RML C33 C32 N10 120.160 1.50 +RML C32 N10 C31 117.496 1.50 +RML N1 RU N2 90.0 2.69 +RML N1 RU N5 90.0 2.69 +RML N1 RU N8 90.0 2.69 +RML N1 RU N12 180.0 3.12 +RML N1 RU N9 90.0 2.69 +RML N2 RU N5 90.0 2.69 +RML N2 RU N8 180.0 3.12 +RML N2 RU N12 90.0 2.69 +RML N2 RU N9 90.0 2.69 +RML N5 RU N8 90.0 2.69 +RML N5 RU N12 90.0 2.69 +RML N5 RU N9 180.0 3.12 +RML N8 RU N12 90.0 2.69 +RML N8 RU N9 90.0 2.69 +RML N12 RU N9 90.0 2.69 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +RML sp2_sp3_1 C18 C17 C53 H1 150.000 20.0 6 +RML const_0 C5 C6 C7 C8 0.000 0.0 1 +RML const_1 N4 C7 C8 C9 0.000 0.0 1 +RML const_2 C1 C5 C6 C7 0.000 0.0 1 +RML const_3 C3 C4 C5 C1 0.000 0.0 1 +RML const_4 C10 C1 C5 C4 180.000 0.0 1 +RML const_5 C2 C3 C4 C5 0.000 0.0 1 +RML const_6 N2 C2 C3 C4 0.000 0.0 1 +RML const_7 C3 C2 N2 C1 0.000 0.0 1 +RML const_8 N1 C10 C8 C9 0.000 0.0 1 +RML const_9 C10 C8 C9 C11 0.000 0.0 1 +RML const_10 N2 C1 C10 N1 0.000 0.0 1 +RML const_11 C8 C10 N1 C12 0.000 0.0 1 +RML const_12 C10 C1 N2 C2 180.000 0.0 1 +RML const_13 C53 C17 C18 C52 0.000 0.0 1 +RML const_14 C15 C16 C17 C53 180.000 0.0 1 +RML const_15 C11 C12 N1 C10 0.000 0.0 1 +RML const_16 C9 C11 C12 N1 0.000 0.0 1 +RML const_17 C12 C11 C9 C8 0.000 0.0 1 +RML const_18 C27 C28 N8 C26 0.000 0.0 1 +RML const_19 C25 C26 N8 C28 0.000 0.0 1 +RML const_20 N7 C27 C28 N8 0.000 0.0 1 +RML const_21 C28 C27 N7 C25 0.000 0.0 1 +RML const_22 C24 C25 N7 C27 180.000 0.0 1 +RML const_23 C24 C25 C26 C19 0.000 0.0 1 +RML const_24 C22 C19 C26 C25 0.000 0.0 1 +RML const_25 C23 C24 C25 N7 180.000 0.0 1 +RML sp2_sp3_2 C14 C18 C52 H4 150.000 20.0 6 +RML const_26 C13 C14 C18 C52 180.000 0.0 1 +RML const_27 C22 C23 C24 C25 0.000 0.0 1 +RML const_28 N6 C22 C23 C24 180.000 0.0 1 +RML const_29 C23 C22 N6 C21 180.000 0.0 1 +RML const_30 C26 C19 C22 C23 0.000 0.0 1 +RML const_31 C20 C21 N6 C22 0.000 0.0 1 +RML const_32 C22 C19 N5 C20 0.000 0.0 1 +RML const_33 C21 C20 N5 C19 0.000 0.0 1 +RML const_34 N5 C20 C21 N6 0.000 0.0 1 +RML const_35 C37 C38 N12 C36 0.000 0.0 1 +RML const_36 C35 C36 N12 C38 0.000 0.0 1 +RML const_37 N11 C37 C38 N12 0.000 0.0 1 +RML const_38 C38 C37 N11 C35 0.000 0.0 1 +RML const_39 C36 C35 N11 C37 0.000 0.0 1 +RML const_40 N9 C29 C36 N12 0.000 0.0 1 +RML const_41 N11 C35 C36 N12 0.000 0.0 1 +RML const_42 C36 C29 N9 C30 180.000 0.0 1 +RML const_43 C36 C29 C32 C33 0.000 0.0 1 +RML const_44 C31 C30 N9 C29 0.000 0.0 1 +RML const_45 N9 C30 C31 N10 0.000 0.0 1 +RML const_46 C30 C31 N10 C32 0.000 0.0 1 +RML const_47 C33 C34 C35 N11 180.000 0.0 1 +RML const_48 C32 C33 C34 C35 0.000 0.0 1 +RML const_49 C29 C32 C33 C34 0.000 0.0 1 +RML const_50 N4 C13 C14 C18 180.000 0.0 1 +RML const_51 C29 C32 N10 C31 0.000 0.0 1 +RML const_52 C13 C15 C16 C17 0.000 0.0 1 +RML const_53 C13 C15 N3 C6 0.000 0.0 1 +RML const_54 N4 C13 C15 N3 0.000 0.0 1 +RML const_55 C7 C6 N3 C15 0.000 0.0 1 +RML const_56 C14 C13 N4 C7 180.000 0.0 1 +RML const_57 C8 C7 N4 C13 180.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +RML plan-12 RU 0.060 +RML plan-12 N5 0.060 +RML plan-12 C19 0.060 +RML plan-12 C20 0.060 +RML plan-13 RU 0.060 +RML plan-13 N8 0.060 +RML plan-13 C26 0.060 +RML plan-13 C28 0.060 +RML plan-14 RU 0.060 +RML plan-14 N12 0.060 +RML plan-14 C38 0.060 +RML plan-14 C36 0.060 +RML plan-15 RU 0.060 +RML plan-15 N1 0.060 +RML plan-15 C12 0.060 +RML plan-15 C10 0.060 +RML plan-16 RU 0.060 +RML plan-16 N2 0.060 +RML plan-16 C2 0.060 +RML plan-16 C1 0.060 +RML plan-17 RU 0.060 +RML plan-17 N9 0.060 +RML plan-17 C29 0.060 +RML plan-17 C30 0.060 +RML plan-1 C1 0.020 +RML plan-1 C10 0.020 +RML plan-1 C4 0.020 +RML plan-1 C5 0.020 +RML plan-1 C6 0.020 +RML plan-1 C7 0.020 +RML plan-1 C8 0.020 +RML plan-1 C9 0.020 +RML plan-1 N1 0.020 +RML plan-1 N2 0.020 +RML plan-1 N3 0.020 +RML plan-1 N4 0.020 +RML plan-2 C13 0.020 +RML plan-2 C14 0.020 +RML plan-2 C15 0.020 +RML plan-2 C16 0.020 +RML plan-2 C5 0.020 +RML plan-2 C6 0.020 +RML plan-2 C7 0.020 +RML plan-2 C8 0.020 +RML plan-2 N3 0.020 +RML plan-2 N4 0.020 +RML plan-3 C1 0.020 +RML plan-3 C10 0.020 +RML plan-3 C2 0.020 +RML plan-3 C3 0.020 +RML plan-3 C4 0.020 +RML plan-3 C5 0.020 +RML plan-3 C6 0.020 +RML plan-3 H10 0.020 +RML plan-3 H11 0.020 +RML plan-3 H9 0.020 +RML plan-3 N2 0.020 +RML plan-4 C1 0.020 +RML plan-4 C10 0.020 +RML plan-4 C11 0.020 +RML plan-4 C12 0.020 +RML plan-4 C7 0.020 +RML plan-4 C8 0.020 +RML plan-4 C9 0.020 +RML plan-4 H12 0.020 +RML plan-4 H13 0.020 +RML plan-4 H14 0.020 +RML plan-4 N1 0.020 +RML plan-5 C13 0.020 +RML plan-5 C14 0.020 +RML plan-5 C15 0.020 +RML plan-5 C16 0.020 +RML plan-5 C17 0.020 +RML plan-5 C18 0.020 +RML plan-5 C52 0.020 +RML plan-5 C53 0.020 +RML plan-5 H7 0.020 +RML plan-5 H8 0.020 +RML plan-5 N3 0.020 +RML plan-5 N4 0.020 +RML plan-6 C19 0.020 +RML plan-6 C24 0.020 +RML plan-6 C25 0.020 +RML plan-6 C26 0.020 +RML plan-6 C27 0.020 +RML plan-6 C28 0.020 +RML plan-6 H15 0.020 +RML plan-6 H16 0.020 +RML plan-6 N7 0.020 +RML plan-6 N8 0.020 +RML plan-7 C19 0.020 +RML plan-7 C22 0.020 +RML plan-7 C23 0.020 +RML plan-7 C24 0.020 +RML plan-7 C25 0.020 +RML plan-7 C26 0.020 +RML plan-7 H17 0.020 +RML plan-7 H18 0.020 +RML plan-7 N5 0.020 +RML plan-7 N6 0.020 +RML plan-7 N7 0.020 +RML plan-7 N8 0.020 +RML plan-8 C19 0.020 +RML plan-8 C20 0.020 +RML plan-8 C21 0.020 +RML plan-8 C22 0.020 +RML plan-8 C23 0.020 +RML plan-8 C26 0.020 +RML plan-8 H19 0.020 +RML plan-8 H20 0.020 +RML plan-8 N5 0.020 +RML plan-8 N6 0.020 +RML plan-9 C29 0.020 +RML plan-9 C34 0.020 +RML plan-9 C35 0.020 +RML plan-9 C36 0.020 +RML plan-9 C37 0.020 +RML plan-9 C38 0.020 +RML plan-9 H21 0.020 +RML plan-9 H22 0.020 +RML plan-9 N11 0.020 +RML plan-9 N12 0.020 +RML plan-10 C29 0.020 +RML plan-10 C32 0.020 +RML plan-10 C33 0.020 +RML plan-10 C34 0.020 +RML plan-10 C35 0.020 +RML plan-10 C36 0.020 +RML plan-10 H25 0.020 +RML plan-10 H26 0.020 +RML plan-10 N10 0.020 +RML plan-10 N11 0.020 +RML plan-10 N12 0.020 +RML plan-10 N9 0.020 +RML plan-11 C29 0.020 +RML plan-11 C30 0.020 +RML plan-11 C31 0.020 +RML plan-11 C32 0.020 +RML plan-11 C33 0.020 +RML plan-11 C36 0.020 +RML plan-11 H23 0.020 +RML plan-11 H24 0.020 +RML plan-11 N10 0.020 +RML plan-11 N9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RML ring-1 C7 YES +RML ring-1 C6 YES +RML ring-1 C5 YES +RML ring-1 C8 YES +RML ring-1 C10 YES +RML ring-1 C1 YES +RML ring-2 C15 YES +RML ring-2 N3 YES +RML ring-2 C13 YES +RML ring-2 N4 YES +RML ring-2 C7 YES +RML ring-2 C6 YES +RML ring-3 C5 YES +RML ring-3 C4 YES +RML ring-3 C3 YES +RML ring-3 C2 YES +RML ring-3 C1 YES +RML ring-3 N2 YES +RML ring-4 C8 YES +RML ring-4 C10 YES +RML ring-4 N1 YES +RML ring-4 C12 YES +RML ring-4 C11 YES +RML ring-4 C9 YES +RML ring-5 C17 YES +RML ring-5 C18 YES +RML ring-5 C14 YES +RML ring-5 C16 YES +RML ring-5 C15 YES +RML ring-5 C13 YES +RML ring-6 N8 YES +RML ring-6 C28 YES +RML ring-6 C27 YES +RML ring-6 N7 YES +RML ring-6 C26 YES +RML ring-6 C25 YES +RML ring-7 C26 YES +RML ring-7 C25 YES +RML ring-7 C24 YES +RML ring-7 C23 YES +RML ring-7 C22 YES +RML ring-7 C19 YES +RML ring-8 C22 YES +RML ring-8 N6 YES +RML ring-8 C19 YES +RML ring-8 N5 YES +RML ring-8 C20 YES +RML ring-8 C21 YES +RML ring-9 N12 YES +RML ring-9 C38 YES +RML ring-9 C37 YES +RML ring-9 N11 YES +RML ring-9 C36 YES +RML ring-9 C35 YES +RML ring-10 C36 YES +RML ring-10 C29 YES +RML ring-10 C35 YES +RML ring-10 C34 YES +RML ring-10 C33 YES +RML ring-10 C32 YES +RML ring-11 C29 YES +RML ring-11 N9 YES +RML ring-11 C30 YES +RML ring-11 C31 YES +RML ring-11 C32 YES +RML ring-11 N10 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RML acedrg 311 'dictionary generator' +RML 'acedrg_database' 12 'data source' +RML rdkit 2019.09.1 'Chemoinformatics tool' +RML servalcat 0.4.93 'optimization tool' +RML metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RMO.cif b/r/RMO.cif new file mode 100644 index 000000000..edc445cd3 --- /dev/null +++ b/r/RMO.cif @@ -0,0 +1,108 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RMO RMO "[arsenothionito(2-)-kappa~2~O,S](oxo)molybdenum" NON-POLYMER 6 5 . + +data_comp_RMO +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RMO MO1 MO1 MO MO 4.00 37.415 13.528 16.599 +RMO S1 S1 S S1 -1 35.645 14.473 17.755 +RMO AS1 AS1 AS AS 0 37.088 16.132 18.115 +RMO O1 O1 O OC -1 38.507 15.501 17.257 +RMO O2 O2 O O -1 38.100 12.245 17.912 +RMO O3 O3 O OH1 0 36.523 17.268 16.896 +RMO HO2 HO2 H H 0 37.024 17.985 16.937 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RMO S1 S(AsOO) +RMO AS1 As(OH)(O)(S) +RMO O1 O(AsOS) +RMO O2 O +RMO O3 O(AsOS)(H) +RMO HO2 H(OAs) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RMO S1 MO1 SINGLE n 2.38 0.13 2.38 0.13 +RMO O1 MO1 SINGLE n 1.96 0.23 1.96 0.23 +RMO MO1 O2 SINGLE n 1.96 0.23 1.96 0.23 +RMO S1 AS1 SINGLE n 2.233 0.0200 2.233 0.0200 +RMO AS1 O1 SINGLE n 1.775 0.0200 1.775 0.0200 +RMO AS1 O3 SINGLE n 1.760 0.0100 1.760 0.0100 +RMO O3 HO2 SINGLE n 0.972 0.0180 0.875 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RMO MO1 S1 AS1 109.47 5.0 +RMO MO1 O1 AS1 109.47 5.0 +RMO S1 AS1 O1 101.893 1.50 +RMO S1 AS1 O3 99.136 1.77 +RMO O1 AS1 O3 98.626 1.50 +RMO AS1 O3 HO2 108.205 3.00 +RMO S1 MO1 O1 101.53 5.0 +RMO S1 MO1 O2 101.54 5.0 +RMO O1 MO1 O2 101.54 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +RMO sp3_sp3_1 S1 AS1 O3 HO2 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +RMO chir_1 AS1 S1 O3 O1 positive + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RMO acedrg 311 'dictionary generator' +RMO 'acedrg_database' 12 'data source' +RMO rdkit 2019.09.1 'Chemoinformatics tool' +RMO servalcat 0.4.93 'optimization tool' +RMO metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RPS.cif b/r/RPS.cif new file mode 100644 index 000000000..f786a3d7f --- /dev/null +++ b/r/RPS.cif @@ -0,0 +1,420 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RPS RPS "PHTALIMIDE-RUTHENIUM COMPLEX" NON-POLYMER 47 28 . + +data_comp_RPS +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RPS RU1 RU1 RU RU 2.00 -22.336 -34.842 -4.878 +RPS O47 O47 O O 0 -23.034 -35.502 2.301 +RPS C45 C45 C CR5 0 -23.061 -36.149 1.273 +RPS C26 C26 C CR56 0 -22.854 -35.684 -0.117 +RPS N46 N46 N NR15 0 -23.300 -37.508 1.187 +RPS C27 C27 C CR5 0 -23.268 -37.966 -0.118 +RPS O28 O28 O O 0 -23.446 -39.121 -0.468 +RPS C29 C29 C CR56 0 -22.979 -36.779 -0.954 +RPS C30 C30 C CR16 0 -22.825 -36.604 -2.326 +RPS C32 C32 C CR6 -1 -22.552 -35.336 -2.833 +RPS C34 C34 C CR6 0 -22.426 -34.236 -1.979 +RPS C25 C25 C CR16 0 -22.583 -34.422 -0.597 +RPS C35 C35 C CR6 0 -22.130 -32.907 -2.603 +RPS N49 N49 N NRD6 1 -22.028 -32.925 -3.950 +RPS C40 C40 C CR16 0 -21.762 -31.770 -4.583 +RPS C39 C39 C CR16 0 -21.588 -30.571 -3.937 +RPS C38 C38 C CR16 0 -21.690 -30.547 -2.571 +RPS C37 C37 C CR16 0 -21.962 -31.716 -1.890 +RPS S2 S2 S S2 0 -24.573 -34.465 -5.088 +RPS C7 C7 C CH2 0 -25.352 -36.104 -5.192 +RPS C8 C8 C CH2 0 -24.550 -37.128 -5.934 +RPS S9 S9 S S2 0 -22.748 -36.923 -5.787 +RPS C10 C10 C CH2 0 -22.159 -36.948 -7.504 +RPS C6 C6 C CH2 0 -22.288 -35.633 -8.200 +RPS O3 O3 O O 1 -19.216 -35.429 -4.706 +RPS S5 S5 S S2 0 -22.170 -34.199 -7.088 +RPS C15 C15 C C -1 -20.413 -35.204 -4.772 +RPS C4 C4 C CH2 0 -23.674 -33.241 -7.440 +RPS C3 C3 C CH2 0 -24.895 -33.718 -6.717 +RPS H46 H46 H H 0 -23.455 -38.024 1.884 +RPS H30 H30 H H 0 -22.908 -37.342 -2.902 +RPS H25 H25 H H 0 -22.503 -33.696 -0.003 +RPS H40 H40 H H 0 -21.692 -31.784 -5.521 +RPS H39 H39 H H 0 -21.403 -29.784 -4.422 +RPS H38 H38 H H 0 -21.575 -29.739 -2.098 +RPS H37 H37 H H 0 -22.032 -31.704 -0.953 +RPS H71 H71 H H 0 -26.221 -36.008 -5.631 +RPS H72 H72 H H 0 -25.512 -36.430 -4.284 +RPS H81 H81 H H 0 -24.797 -37.088 -6.880 +RPS H82 H82 H H 0 -24.791 -38.015 -5.601 +RPS H101 H101 H H 0 -22.667 -37.621 -7.998 +RPS H102 H102 H H 0 -21.219 -37.218 -7.507 +RPS H61 H61 H H 0 -23.150 -35.607 -8.663 +RPS H62 H62 H H 0 -21.584 -35.563 -8.875 +RPS H41 H41 H H 0 -23.846 -33.275 -8.402 +RPS H42 H42 H H 0 -23.511 -32.308 -7.199 +RPS H31 H31 H H 0 -25.500 -32.959 -6.596 +RPS H32 H32 H H 0 -25.353 -34.373 -7.281 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RPS O47 O(C[5]C[5,6a]N[5]) +RPS C45 C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O){1|H<1>,1|O<1>,2|C<3>} +RPS C26 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]O){1|C<2>,1|C<3>,1|O<1>,2|H<1>} +RPS N46 N[5](C[5]C[5,6a]O)2(H){2|C<3>} +RPS C27 C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O){1|C<2>,1|C<3>,1|H<1>,1|O<1>} +RPS O28 O(C[5]C[5,6a]N[5]) +RPS C29 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]O){1|C<3>,1|O<1>,2|H<1>} +RPS C30 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a])(H){1|N<3>,1|O<1>,3|C<3>} +RPS C32 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]2){1|H<1>,1|N<2>,3|C<3>} +RPS C34 C[6a](C[6a]C[6a]N[6a])(C[6a]C[5,6a]H)(C[6a]C[6a]){2|H<1>,4|C<3>} +RPS C25 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]2)(H){1|N<2>,1|N<3>,1|O<1>,3|C<3>} +RPS C35 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RPS N49 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>} +RPS C40 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RPS C39 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RPS C38 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RPS C37 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +RPS S2 S(CCHH)2 +RPS C7 C(CHHS)(SC)(H)2 +RPS C8 C(CHHS)(SC)(H)2 +RPS S9 S(CCHH)2 +RPS C10 C(CHHS)(SC)(H)2 +RPS C6 C(CHHS)(SC)(H)2 +RPS O3 O(C) +RPS S5 S(CCHH)2 +RPS C15 C(O) +RPS C4 C(CHHS)(SC)(H)2 +RPS C3 C(CHHS)(SC)(H)2 +RPS H46 H(N[5]C[5]2) +RPS H30 H(C[6a]C[5,6a]C[6a]) +RPS H25 H(C[6a]C[5,6a]C[6a]) +RPS H40 H(C[6a]C[6a]N[6a]) +RPS H39 H(C[6a]C[6a]2) +RPS H38 H(C[6a]C[6a]2) +RPS H37 H(C[6a]C[6a]2) +RPS H71 H(CCHS) +RPS H72 H(CCHS) +RPS H81 H(CCHS) +RPS H82 H(CCHS) +RPS H101 H(CCHS) +RPS H102 H(CCHS) +RPS H61 H(CCHS) +RPS H62 H(CCHS) +RPS H41 H(CCHS) +RPS H42 H(CCHS) +RPS H31 H(CCHS) +RPS H32 H(CCHS) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RPS C32 RU1 SINGLE n 1.96 0.16 1.96 0.16 +RPS N49 RU1 SINGLE n 2.11 0.07 2.11 0.07 +RPS RU1 S2 SINGLE n 2.31 0.06 2.31 0.06 +RPS RU1 S9 SINGLE n 2.31 0.06 2.31 0.06 +RPS RU1 S5 SINGLE n 2.31 0.06 2.31 0.06 +RPS RU1 C15 SINGLE n 1.96 0.16 1.96 0.16 +RPS O47 C45 DOUBLE n 1.215 0.0100 1.215 0.0100 +RPS C45 C26 SINGLE n 1.480 0.0100 1.480 0.0100 +RPS C45 N46 SINGLE n 1.383 0.0100 1.383 0.0100 +RPS C26 C29 DOUBLE y 1.384 0.0100 1.384 0.0100 +RPS C26 C25 SINGLE y 1.377 0.0100 1.377 0.0100 +RPS N46 C27 SINGLE n 1.384 0.0100 1.384 0.0100 +RPS C27 O28 DOUBLE n 1.220 0.0106 1.220 0.0106 +RPS C27 C29 SINGLE n 1.480 0.0100 1.480 0.0100 +RPS C29 C30 SINGLE y 1.393 0.0100 1.393 0.0100 +RPS C30 C32 DOUBLE y 1.391 0.0200 1.391 0.0200 +RPS C32 C34 SINGLE y 1.391 0.0200 1.391 0.0200 +RPS C34 C25 DOUBLE y 1.392 0.0132 1.392 0.0132 +RPS C34 C35 SINGLE n 1.488 0.0100 1.488 0.0100 +RPS C35 N49 DOUBLE y 1.348 0.0131 1.348 0.0131 +RPS C35 C37 SINGLE y 1.389 0.0116 1.389 0.0116 +RPS N49 C40 SINGLE y 1.341 0.0161 1.341 0.0161 +RPS C40 C39 DOUBLE y 1.376 0.0147 1.376 0.0147 +RPS C39 C38 SINGLE y 1.373 0.0140 1.373 0.0140 +RPS C38 C37 DOUBLE y 1.380 0.0125 1.380 0.0125 +RPS S2 C7 SINGLE n 1.814 0.0200 1.814 0.0200 +RPS S2 C3 SINGLE n 1.814 0.0200 1.814 0.0200 +RPS C7 C8 SINGLE n 1.494 0.0200 1.494 0.0200 +RPS C8 S9 SINGLE n 1.814 0.0200 1.814 0.0200 +RPS S9 C10 SINGLE n 1.814 0.0200 1.814 0.0200 +RPS C10 C6 SINGLE n 1.494 0.0200 1.494 0.0200 +RPS C6 S5 SINGLE n 1.814 0.0200 1.814 0.0200 +RPS S5 C4 SINGLE n 1.814 0.0200 1.814 0.0200 +RPS C4 C3 SINGLE n 1.494 0.0200 1.494 0.0200 +RPS O3 C15 TRIPLE n 1.220 0.0200 1.220 0.0200 +RPS N46 H46 SINGLE n 1.013 0.0120 0.881 0.0200 +RPS C30 H30 SINGLE n 1.085 0.0150 0.943 0.0200 +RPS C25 H25 SINGLE n 1.085 0.0150 0.942 0.0102 +RPS C40 H40 SINGLE n 1.085 0.0150 0.944 0.0200 +RPS C39 H39 SINGLE n 1.085 0.0150 0.943 0.0187 +RPS C38 H38 SINGLE n 1.085 0.0150 0.943 0.0195 +RPS C37 H37 SINGLE n 1.085 0.0150 0.943 0.0188 +RPS C7 H71 SINGLE n 1.092 0.0100 0.978 0.0200 +RPS C7 H72 SINGLE n 1.092 0.0100 0.978 0.0200 +RPS C8 H81 SINGLE n 1.092 0.0100 0.978 0.0200 +RPS C8 H82 SINGLE n 1.092 0.0100 0.978 0.0200 +RPS C10 H101 SINGLE n 1.092 0.0100 0.978 0.0200 +RPS C10 H102 SINGLE n 1.092 0.0100 0.978 0.0200 +RPS C6 H61 SINGLE n 1.092 0.0100 0.978 0.0200 +RPS C6 H62 SINGLE n 1.092 0.0100 0.978 0.0200 +RPS C4 H41 SINGLE n 1.092 0.0100 0.978 0.0200 +RPS C4 H42 SINGLE n 1.092 0.0100 0.978 0.0200 +RPS C3 H31 SINGLE n 1.092 0.0100 0.978 0.0200 +RPS C3 H32 SINGLE n 1.092 0.0100 0.978 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RPS RU1 C32 C30 120.0755 5.0 +RPS RU1 C32 C34 120.0755 5.0 +RPS RU1 N49 C35 121.0725 5.0 +RPS RU1 N49 C40 121.0725 5.0 +RPS RU1 S2 C7 109.47 5.0 +RPS RU1 S2 C3 109.47 5.0 +RPS RU1 S9 C8 109.47 5.0 +RPS RU1 S9 C10 109.47 5.0 +RPS RU1 S5 C6 109.47 5.0 +RPS RU1 S5 C4 109.47 5.0 +RPS RU1 C15 O3 180.00 5.0 +RPS O47 C45 C26 128.657 1.50 +RPS O47 C45 N46 125.421 1.50 +RPS C26 C45 N46 105.921 1.50 +RPS C45 C26 C29 107.754 1.50 +RPS C45 C26 C25 130.265 1.84 +RPS C29 C26 C25 121.981 1.50 +RPS C45 N46 C27 112.649 1.50 +RPS C45 N46 H46 123.676 3.00 +RPS C27 N46 H46 123.676 3.00 +RPS N46 C27 O28 125.421 1.50 +RPS N46 C27 C29 105.921 1.50 +RPS O28 C27 C29 128.657 1.50 +RPS C26 C29 C27 107.754 1.50 +RPS C26 C29 C30 119.794 3.00 +RPS C27 C29 C30 132.452 3.00 +RPS C29 C30 C32 119.849 1.63 +RPS C29 C30 H30 119.875 1.50 +RPS C32 C30 H30 120.275 1.50 +RPS C30 C32 C34 119.849 3.00 +RPS C32 C34 C25 119.849 2.08 +RPS C32 C34 C35 120.091 2.25 +RPS C25 C34 C35 120.060 1.50 +RPS C26 C25 C34 118.678 1.50 +RPS C26 C25 H25 121.128 1.50 +RPS C34 C25 H25 120.193 1.50 +RPS C34 C35 N49 116.843 1.81 +RPS C34 C35 C37 121.708 1.50 +RPS N49 C35 C37 121.448 1.50 +RPS C35 N49 C40 117.855 1.50 +RPS N49 C40 C39 123.660 1.50 +RPS N49 C40 H40 117.868 1.86 +RPS C39 C40 H40 118.470 1.50 +RPS C40 C39 C38 118.490 1.50 +RPS C40 C39 H39 120.683 1.50 +RPS C38 C39 H39 120.818 1.50 +RPS C39 C38 C37 119.268 1.50 +RPS C39 C38 H38 120.459 1.50 +RPS C37 C38 H38 120.272 1.50 +RPS C35 C37 C38 119.290 1.50 +RPS C35 C37 H37 120.202 1.50 +RPS C38 C37 H37 120.508 1.50 +RPS C7 S2 C3 102.179 2.56 +RPS S2 C7 C8 113.910 3.00 +RPS S2 C7 H71 108.614 1.50 +RPS S2 C7 H72 108.614 1.50 +RPS C8 C7 H71 109.010 3.00 +RPS C8 C7 H72 109.010 3.00 +RPS H71 C7 H72 108.004 3.00 +RPS C7 C8 S9 113.910 3.00 +RPS C7 C8 H81 109.010 3.00 +RPS C7 C8 H82 109.010 3.00 +RPS S9 C8 H81 108.614 1.50 +RPS S9 C8 H82 108.614 1.50 +RPS H81 C8 H82 108.004 3.00 +RPS C8 S9 C10 102.179 2.56 +RPS S9 C10 C6 113.910 3.00 +RPS S9 C10 H101 108.614 1.50 +RPS S9 C10 H102 108.614 1.50 +RPS C6 C10 H101 109.010 3.00 +RPS C6 C10 H102 109.010 3.00 +RPS H101 C10 H102 108.004 3.00 +RPS C10 C6 S5 113.910 3.00 +RPS C10 C6 H61 109.010 3.00 +RPS C10 C6 H62 109.010 3.00 +RPS S5 C6 H61 108.614 1.50 +RPS S5 C6 H62 108.614 1.50 +RPS H61 C6 H62 108.004 3.00 +RPS C6 S5 C4 102.179 2.56 +RPS S5 C4 C3 113.910 3.00 +RPS S5 C4 H41 108.614 1.50 +RPS S5 C4 H42 108.614 1.50 +RPS C3 C4 H41 109.010 3.00 +RPS C3 C4 H42 109.010 3.00 +RPS H41 C4 H42 108.004 3.00 +RPS S2 C3 C4 113.910 3.00 +RPS S2 C3 H31 108.614 1.50 +RPS S2 C3 H32 108.614 1.50 +RPS C4 C3 H31 109.010 3.00 +RPS C4 C3 H32 109.010 3.00 +RPS H31 C3 H32 108.004 3.00 +RPS S9 RU1 S5 90.0 5.0 +RPS S9 RU1 C32 90.0 5.0 +RPS S9 RU1 N49 180.0 5.0 +RPS S9 RU1 S2 90.0 5.0 +RPS S9 RU1 C15 90.0 5.0 +RPS S5 RU1 C32 180.0 5.0 +RPS S5 RU1 N49 90.0 5.0 +RPS S5 RU1 S2 90.0 5.0 +RPS S5 RU1 C15 90.0 5.0 +RPS C32 RU1 N49 90.0 5.0 +RPS C32 RU1 S2 90.0 5.0 +RPS C32 RU1 C15 90.0 5.0 +RPS N49 RU1 S2 90.0 5.0 +RPS N49 RU1 C15 90.0 5.0 +RPS S2 RU1 C15 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +RPS const_0 C34 C35 N49 C40 180.000 0.0 1 +RPS const_1 C34 C35 C37 C38 180.000 0.0 1 +RPS const_2 C39 C40 N49 C35 0.000 0.0 1 +RPS const_3 C38 C39 C40 N49 0.000 0.0 1 +RPS const_4 C37 C38 C39 C40 0.000 0.0 1 +RPS const_5 C35 C37 C38 C39 0.000 0.0 1 +RPS sp3_sp3_1 C8 C7 S2 C3 180.000 10.0 3 +RPS sp3_sp3_2 C4 C3 S2 C7 180.000 10.0 3 +RPS sp3_sp3_3 S2 C7 C8 S9 180.000 10.0 3 +RPS sp3_sp3_4 C7 C8 S9 C10 180.000 10.0 3 +RPS sp2_sp2_1 C29 C26 C45 O47 180.000 5.0 1 +RPS sp2_sp2_2 O47 C45 N46 C27 180.000 5.0 1 +RPS sp3_sp3_5 C6 C10 S9 C8 180.000 10.0 3 +RPS sp3_sp3_6 S9 C10 C6 S5 180.000 10.0 3 +RPS sp3_sp3_7 C10 C6 S5 C4 180.000 10.0 3 +RPS sp3_sp3_8 C3 C4 S5 C6 180.000 10.0 3 +RPS sp3_sp3_9 S2 C3 C4 S5 180.000 10.0 3 +RPS const_6 C34 C25 C26 C45 180.000 0.0 1 +RPS const_7 C45 C26 C29 C27 0.000 0.0 1 +RPS sp2_sp2_3 O28 C27 N46 C45 180.000 5.0 1 +RPS sp2_sp2_4 O28 C27 C29 C26 180.000 5.0 1 +RPS const_8 C26 C29 C30 C32 0.000 0.0 1 +RPS const_9 C29 C30 C32 C34 0.000 0.0 1 +RPS const_10 C30 C32 C34 C25 0.000 0.0 1 +RPS const_11 C26 C25 C34 C32 0.000 0.0 1 +RPS sp2_sp2_5 C32 C34 C35 N49 180.000 5.0 2 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +RPS plan-6 RU1 0.060 +RPS plan-6 C32 0.060 +RPS plan-6 C30 0.060 +RPS plan-6 C34 0.060 +RPS plan-7 RU1 0.060 +RPS plan-7 N49 0.060 +RPS plan-7 C35 0.060 +RPS plan-7 C40 0.060 +RPS plan-1 C25 0.020 +RPS plan-1 C26 0.020 +RPS plan-1 C27 0.020 +RPS plan-1 C29 0.020 +RPS plan-1 C30 0.020 +RPS plan-1 C32 0.020 +RPS plan-1 C34 0.020 +RPS plan-1 C35 0.020 +RPS plan-1 C45 0.020 +RPS plan-1 H25 0.020 +RPS plan-1 H30 0.020 +RPS plan-2 C34 0.020 +RPS plan-2 C35 0.020 +RPS plan-2 C37 0.020 +RPS plan-2 C38 0.020 +RPS plan-2 C39 0.020 +RPS plan-2 C40 0.020 +RPS plan-2 H37 0.020 +RPS plan-2 H38 0.020 +RPS plan-2 H39 0.020 +RPS plan-2 H40 0.020 +RPS plan-2 N49 0.020 +RPS plan-3 C26 0.020 +RPS plan-3 C45 0.020 +RPS plan-3 N46 0.020 +RPS plan-3 O47 0.020 +RPS plan-4 C27 0.020 +RPS plan-4 C45 0.020 +RPS plan-4 H46 0.020 +RPS plan-4 N46 0.020 +RPS plan-5 C27 0.020 +RPS plan-5 C29 0.020 +RPS plan-5 N46 0.020 +RPS plan-5 O28 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RPS ring-1 C26 YES +RPS ring-1 C29 YES +RPS ring-1 C30 YES +RPS ring-1 C32 YES +RPS ring-1 C34 YES +RPS ring-1 C25 YES +RPS ring-2 C35 YES +RPS ring-2 N49 YES +RPS ring-2 C40 YES +RPS ring-2 C39 YES +RPS ring-2 C38 YES +RPS ring-2 C37 YES +RPS ring-3 C45 NO +RPS ring-3 C26 NO +RPS ring-3 N46 NO +RPS ring-3 C27 NO +RPS ring-3 C29 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RPS acedrg 311 'dictionary generator' +RPS 'acedrg_database' 12 'data source' +RPS rdkit 2019.09.1 'Chemoinformatics tool' +RPS servalcat 0.4.93 'optimization tool' +RPS metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RQM.cif b/r/RQM.cif new file mode 100644 index 000000000..b4083c188 --- /dev/null +++ b/r/RQM.cif @@ -0,0 +1,82 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RQM RQM "Fe(3)-Ni(1)-S(4) cluster" NON-POLYMER 4 0 . + +data_comp_RQM +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RQM FE1 FE1 FE FE 0.00 18.332 1.416 -5.031 +RQM FE2 FE2 FE FE 0.00 21.429 1.422 -3.199 +RQM FE3 FE3 FE FE 0.00 16.832 1.048 -3.121 +RQM FE4 FE4 FE FE 0.00 17.851 3.265 -3.435 +RQM S1 S1 S S -2.00 17.608 2.306 -1.381 +RQM S2 S2 S S -2.00 16.290 2.415 -4.863 +RQM S4 S4 S S -2.00 18.342 -0.502 -3.817 +RQM S3 S3 S S -2.00 19.932 2.830 -4.232 +RQM NI NI NI NI 0.00 18.933 0.686 -2.062 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RQM FE1 S2 SING 2.28 0.04 2.28 0.04 +RQM FE1 S4 SING 2.27 0.04 2.27 0.04 +RQM FE1 S3 SING 2.28 0.04 2.28 0.04 +RQM FE2 S3 SING 2.3 0.09 2.3 0.09 +RQM FE3 S1 SING 2.28 0.04 2.28 0.04 +RQM FE3 S2 SING 2.28 0.04 2.28 0.04 +RQM FE3 S4 SING 2.27 0.04 2.27 0.04 +RQM FE4 S1 SING 2.28 0.04 2.28 0.04 +RQM FE4 S2 SING 2.28 0.04 2.28 0.04 +RQM S1 NI SING 2.23 0.12 2.23 0.12 +RQM S3 FE4 SING 2.27 0.04 2.27 0.04 +RQM S4 NI SING 2.23 0.12 2.23 0.12 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RQM acedrg 311 'dictionary generator' +RQM 'acedrg_database' 12 'data source' +RQM rdkit 2019.09.1 'Chemoinformatics tool' +RQM metalCoord 0.1.63 'metal coordination analysis' +RQM servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RQM S2 FE1 S4 109.5 7.61 +RQM S2 FE1 S3 109.5 7.61 +RQM S4 FE1 S3 109.5 7.61 +RQM S2 FE3 S4 109.5 7.61 +RQM S2 FE3 S1 109.5 7.61 +RQM S4 FE3 S1 109.5 7.61 +RQM S2 FE4 S3 109.5 7.61 +RQM S2 FE4 S1 109.5 7.61 +RQM S3 FE4 S1 109.5 7.61 +RQM S4 NI S1 120.0 5.0 diff --git a/r/RR2.cif b/r/RR2.cif new file mode 100644 index 000000000..bffd2328e --- /dev/null +++ b/r/RR2.cif @@ -0,0 +1,1428 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RR2 RR2 . NON-POLYMER 150 100 . + +data_comp_RR2 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RR2 RU1 RU1 RU RU 0.00 2.241 -46.645 14.071 +RR2 RU2 RU2 RU RU 0.00 6.309 -63.010 1.099 +RR2 CA1 CA1 C CR16 0 0.933 -46.001 11.328 +RR2 CA2 CA2 C CR16 0 0.756 -45.202 10.190 +RR2 CA3 CA3 C CR16 0 1.439 -44.032 10.101 +RR2 NA1 NA1 N NRD6 1 1.737 -45.682 12.332 +RR2 CA4 CA4 C CR66 0 2.420 -44.510 12.246 +RR2 CA5 CA5 C CR66 0 2.302 -43.645 11.138 +RR2 CA6 CA6 C CR16 0 3.052 -42.426 11.111 +RR2 CA7 CA7 C CR16 0 3.867 -42.089 12.122 +RR2 CA8 CA8 C CR66 0 3.300 -44.147 13.336 +RR2 NA2 NA2 N NRD6 1 3.399 -44.995 14.394 +RR2 CA9 CA9 C CR66 0 4.019 -42.935 13.266 +RR2 CA0 CA0 C CR16 0 4.861 -42.619 14.343 +RR2 CAA CAA C CR16 0 4.959 -43.467 15.399 +RR2 CAB CAB C CR16 0 4.207 -44.650 15.385 +RR2 CB1 CB1 C CR16 0 -0.251 -44.944 14.762 +RR2 CB2 CB2 C CR16 0 -1.262 -44.519 15.636 +RR2 CB3 CB3 C CR16 0 -1.252 -44.974 16.915 +RR2 NB1 NB1 N NRD6 1 0.722 -45.772 15.113 +RR2 CB4 CB4 C CR66 0 0.734 -46.227 16.393 +RR2 CB5 CB5 C CR66 0 -0.243 -45.852 17.339 +RR2 CB6 CB6 C CR16 0 -0.171 -46.370 18.670 +RR2 CB7 CB7 C CR16 0 0.811 -47.209 19.038 +RR2 CB8 CB8 C CR66 0 1.792 -47.131 16.789 +RR2 NB2 NB2 N NRD6 1 2.721 -47.480 15.860 +RR2 CB9 CB9 C CR66 0 1.823 -47.617 18.113 +RR2 CB0 CB0 C CR16 0 2.865 -48.492 18.456 +RR2 CBA CBA C CR16 0 3.794 -48.838 17.528 +RR2 CBB CBB C CR16 0 3.686 -48.307 16.235 +RR2 CC1 CC1 C CR16 0 7.571 -63.531 -1.681 +RR2 CC2 CC2 C CR16 0 8.583 -64.024 -2.515 +RR2 CC3 CC3 C CR16 0 9.662 -64.623 -1.948 +RR2 NC1 NC1 N NRD6 1 7.602 -63.614 -0.360 +RR2 CC4 CC4 C CR66 0 8.680 -64.213 0.210 +RR2 CC5 CC5 C CR66 0 9.746 -64.738 -0.551 +RR2 CC6 CC6 C CR16 0 10.851 -65.356 0.114 +RR2 CC7 CC7 C CR16 0 10.895 -65.446 1.453 +RR2 CC8 CC8 C CR66 0 8.727 -64.310 1.653 +RR2 NC2 NC2 N NRD6 1 7.691 -63.798 2.368 +RR2 CC9 CC9 C CR66 0 9.838 -64.928 2.266 +RR2 CC0 CC0 C CR16 0 9.846 -65.003 3.667 +RR2 CCA CCA C CR16 0 8.810 -64.490 4.379 +RR2 CCB CCB C CR16 0 7.746 -63.894 3.688 +RR2 CD1 CD1 C CR16 0 4.749 -61.155 -0.831 +RR2 CD2 CD2 C CR16 0 3.752 -60.907 -1.784 +RR2 CD3 CD3 C CR16 0 2.929 -61.924 -2.148 +RR2 ND1 ND1 N NRD6 1 4.940 -62.333 -0.257 +RR2 CD4 CD4 C CR66 0 4.117 -63.353 -0.620 +RR2 CD5 CD5 C CR66 0 3.087 -63.194 -1.571 +RR2 CD6 CD6 C CR16 0 2.258 -64.310 -1.906 +RR2 CD7 CD7 C CR16 0 2.440 -65.510 -1.332 +RR2 CD8 CD8 C CR66 0 4.314 -64.646 -0.001 +RR2 ND2 ND2 N NRD6 1 5.312 -64.778 0.911 +RR2 CD9 CD9 C CR66 0 3.471 -65.719 -0.363 +RR2 CD0 CD0 C CR16 0 3.695 -66.956 0.259 +RR2 CDA CDA C CR16 0 4.692 -67.086 1.172 +RR2 CDB CDB C CR16 0 5.481 -65.967 1.471 +RR2 C11 C11 C CR6 0 4.426 -55.010 6.763 +RR2 C10 C10 C CR16 0 4.076 -56.308 6.421 +RR2 C12 C12 C CR16 0 5.502 -54.427 6.019 +RR2 C13 C13 C CR16 0 6.211 -55.113 5.079 +RR2 C9B C9B C CR66 0 5.867 -56.446 4.763 +RR2 C9A C9A C CR66 0 4.778 -57.052 5.453 +RR2 N9 N9 N NRD6 0 4.408 -58.329 5.187 +RR2 N14 N14 N NRD6 0 6.567 -57.120 3.823 +RR2 C8C C8C C CR66 0 6.189 -58.369 3.565 +RR2 C8D C8D C CR66 0 6.920 -59.123 2.547 +RR2 C4A C4A C CR66 0 6.546 -60.453 2.241 +RR2 N4 N4 N NRD6 1 7.185 -61.194 1.305 +RR2 C3 C3 C CR16 0 8.198 -60.630 0.665 +RR2 C2 C2 C CR16 0 8.639 -59.320 0.898 +RR2 C1 C1 C CR16 0 7.995 -58.567 1.843 +RR2 C8B C8B C CR66 0 5.098 -58.980 4.254 +RR2 C8A C8A C CR66 0 4.720 -60.357 3.936 +RR2 C4B C4B C CR66 0 5.430 -61.080 2.945 +RR2 C8 C8 C CR16 0 3.658 -61.002 4.580 +RR2 C7 C7 C CR16 0 3.350 -62.292 4.238 +RR2 C6 C6 C CR16 0 4.111 -62.927 3.247 +RR2 N5 N5 N NRD6 1 5.121 -62.354 2.610 +RR2 C31 C31 C CR6 0 3.615 -54.230 7.767 +RR2 C30 C30 C CR16 0 4.177 -53.152 8.435 +RR2 C32 C32 C CR16 0 2.265 -54.559 8.115 +RR2 C33 C33 C CR16 0 1.538 -53.845 9.019 +RR2 C9D C9D C CR66 0 2.112 -52.734 9.676 +RR2 C9C C9C C CR66 0 3.460 -52.384 9.373 +RR2 N29 N29 N NRD6 0 4.059 -51.328 9.977 +RR2 N N N NRD6 0 1.386 -52.028 10.572 +RR2 C8G C8G C CR66 0 1.980 -50.986 11.146 +RR2 C8H C8H C CR66 0 1.218 -50.192 12.108 +RR2 C4C C4C C CR66 0 1.812 -49.074 12.739 +RR2 N24 N24 N NRD6 1 1.149 -48.299 13.628 +RR2 C23 C23 C CR16 0 -0.102 -48.627 13.912 +RR2 C22 C22 C CR16 0 -0.775 -49.714 13.339 +RR2 C21 C21 C CR16 0 -0.111 -50.496 12.433 +RR2 C8F C8F C CR66 0 3.331 -50.632 10.846 +RR2 C8E C8E C CR66 0 3.940 -49.478 11.506 +RR2 C4D C4D C CR66 0 3.193 -48.711 12.434 +RR2 C28 C28 C CR16 0 5.260 -49.086 11.247 +RR2 C27 C27 C CR16 0 5.774 -47.994 11.894 +RR2 C26 C26 C CR16 0 4.959 -47.299 12.798 +RR2 N25 N25 N NRD6 1 3.705 -47.630 13.068 +RR2 H1 H1 H H 0 0.457 -46.812 11.383 +RR2 H2 H2 H H 0 0.175 -45.473 9.502 +RR2 H3 H3 H H 0 1.335 -43.480 9.347 +RR2 H4 H4 H H 0 2.969 -41.852 10.369 +RR2 H5 H5 H H 0 4.350 -41.281 12.081 +RR2 H6 H6 H H 0 5.356 -41.819 14.331 +RR2 H7 H7 H H 0 5.520 -43.265 16.127 +RR2 H8 H8 H H 0 4.280 -45.233 16.120 +RR2 H9 H9 H H 0 -0.264 -44.625 13.877 +RR2 H10 H10 H H 0 -1.933 -43.930 15.339 +RR2 H11 H11 H H 0 -1.921 -44.702 17.519 +RR2 H12 H12 H H 0 -0.825 -46.116 19.298 +RR2 H13 H13 H H 0 0.837 -47.536 19.921 +RR2 H14 H14 H H 0 2.919 -48.836 19.330 +RR2 H15 H15 H H 0 4.497 -49.424 17.747 +RR2 H16 H16 H H 0 4.332 -48.552 15.596 +RR2 H17 H17 H H 0 6.826 -63.117 -2.082 +RR2 H18 H18 H H 0 8.516 -63.942 -3.450 +RR2 H19 H19 H H 0 10.354 -64.962 -2.488 +RR2 H20 H20 H H 0 11.559 -65.704 -0.399 +RR2 H21 H21 H H 0 11.634 -65.858 1.867 +RR2 H22 H22 H H 0 10.570 -65.408 4.111 +RR2 H23 H23 H H 0 8.804 -64.535 5.319 +RR2 H24 H24 H H 0 7.031 -63.541 4.188 +RR2 H25 H25 H H 0 5.316 -60.445 -0.583 +RR2 H26 H26 H H 0 3.655 -60.051 -2.164 +RR2 H27 H27 H H 0 2.253 -61.780 -2.786 +RR2 H28 H28 H H 0 1.571 -64.198 -2.542 +RR2 H29 H29 H H 0 1.881 -66.229 -1.570 +RR2 H30 H30 H H 0 3.153 -67.694 0.043 +RR2 H31 H31 H H 0 4.852 -67.910 1.596 +RR2 H32 H32 H H 0 6.170 -66.064 2.104 +RR2 H33 H33 H H 0 3.361 -56.733 6.872 +RR2 H34 H34 H H 0 5.761 -53.540 6.199 +RR2 H35 H35 H H 0 6.930 -54.692 4.629 +RR2 H36 H36 H H 0 8.647 -61.139 0.014 +RR2 H37 H37 H H 0 9.365 -58.968 0.414 +RR2 H38 H38 H H 0 8.278 -57.684 2.013 +RR2 H39 H39 H H 0 3.157 -60.560 5.245 +RR2 H40 H40 H H 0 2.641 -62.746 4.659 +RR2 H41 H41 H H 0 3.891 -63.813 3.019 +RR2 H42 H42 H H 0 5.068 -52.898 8.246 +RR2 H43 H43 H H 0 1.840 -55.281 7.686 +RR2 H44 H44 H H 0 0.642 -54.090 9.204 +RR2 H45 H45 H H 0 -0.568 -48.094 14.533 +RR2 H46 H46 H H 0 -1.667 -49.900 13.573 +RR2 H47 H47 H H 0 -0.547 -51.232 12.038 +RR2 H48 H48 H H 0 5.795 -49.565 10.638 +RR2 H49 H49 H H 0 6.659 -47.714 11.738 +RR2 H50 H50 H H 0 5.322 -46.550 13.237 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RR2 CA1 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RR2 CA2 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RR2 CA3 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +RR2 NA1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RR2 CA4 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +RR2 CA5 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +RR2 CA6 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +RR2 CA7 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +RR2 CA8 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +RR2 NA2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RR2 CA9 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +RR2 CA0 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +RR2 CAA C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RR2 CAB C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RR2 CB1 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RR2 CB2 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RR2 CB3 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +RR2 NB1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RR2 CB4 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +RR2 CB5 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +RR2 CB6 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +RR2 CB7 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +RR2 CB8 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +RR2 NB2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RR2 CB9 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +RR2 CB0 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +RR2 CBA C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RR2 CBB C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RR2 CC1 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RR2 CC2 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RR2 CC3 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +RR2 NC1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RR2 CC4 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +RR2 CC5 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +RR2 CC6 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +RR2 CC7 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +RR2 CC8 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +RR2 NC2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RR2 CC9 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +RR2 CC0 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +RR2 CCA C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RR2 CCB C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RR2 CD1 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RR2 CD2 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RR2 CD3 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +RR2 ND1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RR2 CD4 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +RR2 CD5 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +RR2 CD6 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +RR2 CD7 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +RR2 CD8 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +RR2 ND2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RR2 CD9 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +RR2 CD0 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +RR2 CDA C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RR2 CDB C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RR2 C11 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,3|C<3>,3|H<1>} +RR2 C10 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(H){1|H<1>,1|N<2>,4|C<3>} +RR2 C12 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2)(H){1|H<1>,1|N<2>,3|C<3>} +RR2 C13 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|N<2>,3|C<3>} +RR2 C9B C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +RR2 C9A C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>} +RR2 N9 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +RR2 N14 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +RR2 C8C C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +RR2 C8D C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +RR2 C4A C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +RR2 N4 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RR2 C3 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RR2 C2 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RR2 C1 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +RR2 C8B C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +RR2 C8A C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +RR2 C4B C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +RR2 C8 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +RR2 C7 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RR2 C6 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RR2 N5 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RR2 C31 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,3|C<3>,3|H<1>} +RR2 C30 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(H){1|H<1>,1|N<2>,4|C<3>} +RR2 C32 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2)(H){1|H<1>,1|N<2>,3|C<3>} +RR2 C33 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|N<2>,3|C<3>} +RR2 C9D C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +RR2 C9C C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>} +RR2 N29 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +RR2 N N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +RR2 C8G C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +RR2 C8H C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +RR2 C4C C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +RR2 N24 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RR2 C23 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RR2 C22 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RR2 C21 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +RR2 C8F C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +RR2 C8E C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +RR2 C4D C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +RR2 C28 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +RR2 C27 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RR2 C26 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RR2 N25 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RR2 H1 H(C[6a]C[6a]N[6a]) +RR2 H2 H(C[6a]C[6a]2) +RR2 H3 H(C[6a]C[6a,6a]C[6a]) +RR2 H4 H(C[6a]C[6a,6a]C[6a]) +RR2 H5 H(C[6a]C[6a,6a]C[6a]) +RR2 H6 H(C[6a]C[6a,6a]C[6a]) +RR2 H7 H(C[6a]C[6a]2) +RR2 H8 H(C[6a]C[6a]N[6a]) +RR2 H9 H(C[6a]C[6a]N[6a]) +RR2 H10 H(C[6a]C[6a]2) +RR2 H11 H(C[6a]C[6a,6a]C[6a]) +RR2 H12 H(C[6a]C[6a,6a]C[6a]) +RR2 H13 H(C[6a]C[6a,6a]C[6a]) +RR2 H14 H(C[6a]C[6a,6a]C[6a]) +RR2 H15 H(C[6a]C[6a]2) +RR2 H16 H(C[6a]C[6a]N[6a]) +RR2 H17 H(C[6a]C[6a]N[6a]) +RR2 H18 H(C[6a]C[6a]2) +RR2 H19 H(C[6a]C[6a,6a]C[6a]) +RR2 H20 H(C[6a]C[6a,6a]C[6a]) +RR2 H21 H(C[6a]C[6a,6a]C[6a]) +RR2 H22 H(C[6a]C[6a,6a]C[6a]) +RR2 H23 H(C[6a]C[6a]2) +RR2 H24 H(C[6a]C[6a]N[6a]) +RR2 H25 H(C[6a]C[6a]N[6a]) +RR2 H26 H(C[6a]C[6a]2) +RR2 H27 H(C[6a]C[6a,6a]C[6a]) +RR2 H28 H(C[6a]C[6a,6a]C[6a]) +RR2 H29 H(C[6a]C[6a,6a]C[6a]) +RR2 H30 H(C[6a]C[6a,6a]C[6a]) +RR2 H31 H(C[6a]C[6a]2) +RR2 H32 H(C[6a]C[6a]N[6a]) +RR2 H33 H(C[6a]C[6a,6a]C[6a]) +RR2 H34 H(C[6a]C[6a]2) +RR2 H35 H(C[6a]C[6a,6a]C[6a]) +RR2 H36 H(C[6a]C[6a]N[6a]) +RR2 H37 H(C[6a]C[6a]2) +RR2 H38 H(C[6a]C[6a,6a]C[6a]) +RR2 H39 H(C[6a]C[6a,6a]C[6a]) +RR2 H40 H(C[6a]C[6a]2) +RR2 H41 H(C[6a]C[6a]N[6a]) +RR2 H42 H(C[6a]C[6a,6a]C[6a]) +RR2 H43 H(C[6a]C[6a]2) +RR2 H44 H(C[6a]C[6a,6a]C[6a]) +RR2 H45 H(C[6a]C[6a]N[6a]) +RR2 H46 H(C[6a]C[6a]2) +RR2 H47 H(C[6a]C[6a,6a]C[6a]) +RR2 H48 H(C[6a]C[6a,6a]C[6a]) +RR2 H49 H(C[6a]C[6a]2) +RR2 H50 H(C[6a]C[6a]N[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RR2 NA1 RU1 SINGLE n 2.07 0.06 2.07 0.06 +RR2 NC1 RU2 SINGLE n 2.07 0.06 2.07 0.06 +RR2 ND1 RU2 SINGLE n 2.07 0.06 2.07 0.06 +RR2 RU1 NA2 SINGLE n 2.07 0.06 2.07 0.06 +RR2 RU1 NB1 SINGLE n 2.07 0.06 2.07 0.06 +RR2 RU1 NB2 SINGLE n 2.07 0.06 2.07 0.06 +RR2 RU2 ND2 SINGLE n 2.07 0.06 2.07 0.06 +RR2 RU2 N4 SINGLE n 2.07 0.06 2.07 0.06 +RR2 RU2 NC2 SINGLE n 2.07 0.06 2.07 0.06 +RR2 RU2 N5 SINGLE n 2.07 0.06 2.07 0.06 +RR2 N24 RU1 SINGLE n 2.07 0.06 2.07 0.06 +RR2 N25 RU1 SINGLE n 2.07 0.06 2.07 0.06 +RR2 CA1 NA1 DOUBLE y 1.325 0.0104 1.325 0.0104 +RR2 CA1 CA2 SINGLE y 1.402 0.0103 1.402 0.0103 +RR2 CA2 CA3 DOUBLE y 1.357 0.0130 1.357 0.0130 +RR2 CA3 CA5 SINGLE y 1.402 0.0145 1.402 0.0145 +RR2 NA1 CA4 SINGLE y 1.358 0.0123 1.358 0.0123 +RR2 CA4 CA8 DOUBLE y 1.445 0.0118 1.445 0.0118 +RR2 CA4 CA5 SINGLE y 1.411 0.0106 1.411 0.0106 +RR2 CA5 CA6 DOUBLE y 1.430 0.0157 1.430 0.0157 +RR2 CA6 CA7 SINGLE y 1.341 0.0158 1.341 0.0158 +RR2 CA7 CA9 DOUBLE y 1.430 0.0157 1.430 0.0157 +RR2 CA8 NA2 SINGLE y 1.358 0.0123 1.358 0.0123 +RR2 NA2 CAB DOUBLE y 1.325 0.0104 1.325 0.0104 +RR2 CA8 CA9 SINGLE y 1.411 0.0106 1.411 0.0106 +RR2 CA9 CA0 SINGLE y 1.402 0.0145 1.402 0.0145 +RR2 CA0 CAA DOUBLE y 1.357 0.0130 1.357 0.0130 +RR2 CAA CAB SINGLE y 1.402 0.0103 1.402 0.0103 +RR2 CB1 NB1 DOUBLE y 1.325 0.0104 1.325 0.0104 +RR2 CB1 CB2 SINGLE y 1.402 0.0103 1.402 0.0103 +RR2 CB2 CB3 DOUBLE y 1.357 0.0130 1.357 0.0130 +RR2 CB3 CB5 SINGLE y 1.402 0.0145 1.402 0.0145 +RR2 NB1 CB4 SINGLE y 1.358 0.0123 1.358 0.0123 +RR2 CB4 CB8 DOUBLE y 1.445 0.0118 1.445 0.0118 +RR2 CB4 CB5 SINGLE y 1.411 0.0106 1.411 0.0106 +RR2 CB5 CB6 DOUBLE y 1.430 0.0157 1.430 0.0157 +RR2 CB6 CB7 SINGLE y 1.341 0.0158 1.341 0.0158 +RR2 CB8 CB9 SINGLE y 1.411 0.0106 1.411 0.0106 +RR2 NB2 CBB DOUBLE y 1.325 0.0104 1.325 0.0104 +RR2 CB8 NB2 SINGLE y 1.358 0.0123 1.358 0.0123 +RR2 CB9 CB0 SINGLE y 1.402 0.0145 1.402 0.0145 +RR2 CB7 CB9 DOUBLE y 1.430 0.0157 1.430 0.0157 +RR2 CB0 CBA DOUBLE y 1.357 0.0130 1.357 0.0130 +RR2 CBA CBB SINGLE y 1.402 0.0103 1.402 0.0103 +RR2 CC1 NC1 DOUBLE y 1.325 0.0104 1.325 0.0104 +RR2 CC2 CC3 DOUBLE y 1.357 0.0130 1.357 0.0130 +RR2 CC1 CC2 SINGLE y 1.402 0.0103 1.402 0.0103 +RR2 CC3 CC5 SINGLE y 1.402 0.0145 1.402 0.0145 +RR2 NC1 CC4 SINGLE y 1.358 0.0123 1.358 0.0123 +RR2 CC4 CC8 DOUBLE y 1.445 0.0118 1.445 0.0118 +RR2 CC5 CC6 DOUBLE y 1.430 0.0157 1.430 0.0157 +RR2 CC4 CC5 SINGLE y 1.411 0.0106 1.411 0.0106 +RR2 CC6 CC7 SINGLE y 1.341 0.0158 1.341 0.0158 +RR2 CC7 CC9 DOUBLE y 1.430 0.0157 1.430 0.0157 +RR2 CC8 CC9 SINGLE y 1.411 0.0106 1.411 0.0106 +RR2 CC8 NC2 SINGLE y 1.358 0.0123 1.358 0.0123 +RR2 NC2 CCB DOUBLE y 1.325 0.0104 1.325 0.0104 +RR2 CC9 CC0 SINGLE y 1.402 0.0145 1.402 0.0145 +RR2 CC0 CCA DOUBLE y 1.357 0.0130 1.357 0.0130 +RR2 CCA CCB SINGLE y 1.402 0.0103 1.402 0.0103 +RR2 CD1 ND1 DOUBLE y 1.325 0.0104 1.325 0.0104 +RR2 CD1 CD2 SINGLE y 1.402 0.0103 1.402 0.0103 +RR2 CD2 CD3 DOUBLE y 1.357 0.0130 1.357 0.0130 +RR2 CD3 CD5 SINGLE y 1.402 0.0145 1.402 0.0145 +RR2 ND1 CD4 SINGLE y 1.358 0.0123 1.358 0.0123 +RR2 CD4 CD8 DOUBLE y 1.445 0.0118 1.445 0.0118 +RR2 CD4 CD5 SINGLE y 1.411 0.0106 1.411 0.0106 +RR2 CD5 CD6 DOUBLE y 1.430 0.0157 1.430 0.0157 +RR2 CD6 CD7 SINGLE y 1.341 0.0158 1.341 0.0158 +RR2 CD7 CD9 DOUBLE y 1.430 0.0157 1.430 0.0157 +RR2 CD8 ND2 SINGLE y 1.358 0.0123 1.358 0.0123 +RR2 ND2 CDB DOUBLE y 1.325 0.0104 1.325 0.0104 +RR2 CD8 CD9 SINGLE y 1.411 0.0106 1.411 0.0106 +RR2 CD9 CD0 SINGLE y 1.402 0.0145 1.402 0.0145 +RR2 CD0 CDA DOUBLE y 1.357 0.0130 1.357 0.0130 +RR2 CDA CDB SINGLE y 1.402 0.0103 1.402 0.0103 +RR2 C11 C31 SINGLE n 1.490 0.0100 1.490 0.0100 +RR2 C11 C10 DOUBLE y 1.378 0.0100 1.378 0.0100 +RR2 C11 C12 SINGLE y 1.424 0.0100 1.424 0.0100 +RR2 C12 C13 DOUBLE y 1.363 0.0100 1.363 0.0100 +RR2 C13 C9B SINGLE y 1.417 0.0100 1.417 0.0100 +RR2 C9B C9A DOUBLE y 1.430 0.0103 1.430 0.0103 +RR2 C10 C9A SINGLE y 1.408 0.0100 1.408 0.0100 +RR2 C9A N9 SINGLE y 1.356 0.0100 1.356 0.0100 +RR2 C9B N14 SINGLE y 1.353 0.0100 1.353 0.0100 +RR2 N14 C8C DOUBLE y 1.329 0.0100 1.329 0.0100 +RR2 C8C C8B SINGLE y 1.425 0.0100 1.425 0.0100 +RR2 C8C C8D SINGLE y 1.460 0.0100 1.460 0.0100 +RR2 C8D C4A DOUBLE y 1.416 0.0200 1.416 0.0200 +RR2 C4A C4B SINGLE y 1.452 0.0200 1.452 0.0200 +RR2 C4A N4 SINGLE y 1.352 0.0100 1.352 0.0100 +RR2 C3 C2 SINGLE y 1.402 0.0103 1.402 0.0103 +RR2 N4 C3 DOUBLE y 1.325 0.0104 1.325 0.0104 +RR2 C2 C1 DOUBLE y 1.369 0.0100 1.369 0.0100 +RR2 C8D C1 SINGLE y 1.398 0.0100 1.398 0.0100 +RR2 N9 C8B DOUBLE y 1.329 0.0100 1.329 0.0100 +RR2 C8B C8A SINGLE y 1.460 0.0100 1.460 0.0100 +RR2 C8A C8 DOUBLE y 1.398 0.0100 1.398 0.0100 +RR2 C8A C4B SINGLE y 1.416 0.0200 1.416 0.0200 +RR2 C8 C7 SINGLE y 1.369 0.0100 1.369 0.0100 +RR2 C7 C6 DOUBLE y 1.402 0.0103 1.402 0.0103 +RR2 C4B N5 DOUBLE y 1.352 0.0100 1.352 0.0100 +RR2 C6 N5 SINGLE y 1.325 0.0104 1.325 0.0104 +RR2 C31 C32 SINGLE y 1.424 0.0100 1.424 0.0100 +RR2 C31 C30 DOUBLE y 1.378 0.0100 1.378 0.0100 +RR2 C30 C9C SINGLE y 1.408 0.0100 1.408 0.0100 +RR2 C32 C33 DOUBLE y 1.363 0.0100 1.363 0.0100 +RR2 C33 C9D SINGLE y 1.417 0.0100 1.417 0.0100 +RR2 C9D N SINGLE y 1.353 0.0100 1.353 0.0100 +RR2 C9D C9C DOUBLE y 1.430 0.0103 1.430 0.0103 +RR2 C9C N29 SINGLE y 1.356 0.0100 1.356 0.0100 +RR2 N29 C8F DOUBLE y 1.329 0.0100 1.329 0.0100 +RR2 N C8G DOUBLE y 1.329 0.0100 1.329 0.0100 +RR2 C8G C8H SINGLE y 1.460 0.0100 1.460 0.0100 +RR2 C8H C21 DOUBLE y 1.398 0.0100 1.398 0.0100 +RR2 C8H C4C SINGLE y 1.416 0.0200 1.416 0.0200 +RR2 C4C N24 DOUBLE y 1.352 0.0100 1.352 0.0100 +RR2 N24 C23 SINGLE y 1.325 0.0104 1.325 0.0104 +RR2 C23 C22 DOUBLE y 1.402 0.0103 1.402 0.0103 +RR2 C22 C21 SINGLE y 1.369 0.0100 1.369 0.0100 +RR2 C8G C8F SINGLE y 1.425 0.0100 1.425 0.0100 +RR2 C8F C8E SINGLE y 1.460 0.0100 1.460 0.0100 +RR2 C8E C4D DOUBLE y 1.416 0.0200 1.416 0.0200 +RR2 C4C C4D SINGLE y 1.452 0.0200 1.452 0.0200 +RR2 C4D N25 SINGLE y 1.352 0.0100 1.352 0.0100 +RR2 C8E C28 SINGLE y 1.398 0.0100 1.398 0.0100 +RR2 C28 C27 DOUBLE y 1.369 0.0100 1.369 0.0100 +RR2 C27 C26 SINGLE y 1.402 0.0103 1.402 0.0103 +RR2 C26 N25 DOUBLE y 1.325 0.0104 1.325 0.0104 +RR2 CA1 H1 SINGLE n 1.085 0.0150 0.942 0.0200 +RR2 CA2 H2 SINGLE n 1.085 0.0150 0.941 0.0183 +RR2 CA3 H3 SINGLE n 1.085 0.0150 0.941 0.0175 +RR2 CA6 H4 SINGLE n 1.085 0.0150 0.942 0.0181 +RR2 CA7 H5 SINGLE n 1.085 0.0150 0.942 0.0181 +RR2 CA0 H6 SINGLE n 1.085 0.0150 0.941 0.0175 +RR2 CAA H7 SINGLE n 1.085 0.0150 0.941 0.0183 +RR2 CAB H8 SINGLE n 1.085 0.0150 0.942 0.0200 +RR2 CB1 H9 SINGLE n 1.085 0.0150 0.942 0.0200 +RR2 CB2 H10 SINGLE n 1.085 0.0150 0.941 0.0183 +RR2 CB3 H11 SINGLE n 1.085 0.0150 0.941 0.0175 +RR2 CB6 H12 SINGLE n 1.085 0.0150 0.942 0.0181 +RR2 CB7 H13 SINGLE n 1.085 0.0150 0.942 0.0181 +RR2 CB0 H14 SINGLE n 1.085 0.0150 0.941 0.0175 +RR2 CBA H15 SINGLE n 1.085 0.0150 0.941 0.0183 +RR2 CBB H16 SINGLE n 1.085 0.0150 0.942 0.0200 +RR2 CC1 H17 SINGLE n 1.085 0.0150 0.942 0.0200 +RR2 CC2 H18 SINGLE n 1.085 0.0150 0.941 0.0183 +RR2 CC3 H19 SINGLE n 1.085 0.0150 0.941 0.0175 +RR2 CC6 H20 SINGLE n 1.085 0.0150 0.942 0.0181 +RR2 CC7 H21 SINGLE n 1.085 0.0150 0.942 0.0181 +RR2 CC0 H22 SINGLE n 1.085 0.0150 0.941 0.0175 +RR2 CCA H23 SINGLE n 1.085 0.0150 0.941 0.0183 +RR2 CCB H24 SINGLE n 1.085 0.0150 0.942 0.0200 +RR2 CD1 H25 SINGLE n 1.085 0.0150 0.942 0.0200 +RR2 CD2 H26 SINGLE n 1.085 0.0150 0.941 0.0183 +RR2 CD3 H27 SINGLE n 1.085 0.0150 0.941 0.0175 +RR2 CD6 H28 SINGLE n 1.085 0.0150 0.942 0.0181 +RR2 CD7 H29 SINGLE n 1.085 0.0150 0.942 0.0181 +RR2 CD0 H30 SINGLE n 1.085 0.0150 0.941 0.0175 +RR2 CDA H31 SINGLE n 1.085 0.0150 0.941 0.0183 +RR2 CDB H32 SINGLE n 1.085 0.0150 0.942 0.0200 +RR2 C10 H33 SINGLE n 1.085 0.0150 0.947 0.0100 +RR2 C12 H34 SINGLE n 1.085 0.0150 0.944 0.0173 +RR2 C13 H35 SINGLE n 1.085 0.0150 0.947 0.0117 +RR2 C3 H36 SINGLE n 1.085 0.0150 0.942 0.0200 +RR2 C2 H37 SINGLE n 1.085 0.0150 0.941 0.0183 +RR2 C1 H38 SINGLE n 1.085 0.0150 0.943 0.0165 +RR2 C8 H39 SINGLE n 1.085 0.0150 0.943 0.0165 +RR2 C7 H40 SINGLE n 1.085 0.0150 0.941 0.0183 +RR2 C6 H41 SINGLE n 1.085 0.0150 0.942 0.0200 +RR2 C30 H42 SINGLE n 1.085 0.0150 0.947 0.0100 +RR2 C32 H43 SINGLE n 1.085 0.0150 0.944 0.0173 +RR2 C33 H44 SINGLE n 1.085 0.0150 0.947 0.0117 +RR2 C23 H45 SINGLE n 1.085 0.0150 0.942 0.0200 +RR2 C22 H46 SINGLE n 1.085 0.0150 0.941 0.0183 +RR2 C21 H47 SINGLE n 1.085 0.0150 0.943 0.0165 +RR2 C28 H48 SINGLE n 1.085 0.0150 0.943 0.0165 +RR2 C27 H49 SINGLE n 1.085 0.0150 0.941 0.0183 +RR2 C26 H50 SINGLE n 1.085 0.0150 0.942 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RR2 RU1 NA1 CA1 121.2295 5.0 +RR2 RU1 NA1 CA4 121.2295 5.0 +RR2 RU1 NA2 CA8 121.2295 5.0 +RR2 RU1 NA2 CAB 121.2295 5.0 +RR2 RU1 NB1 CB1 121.2295 5.0 +RR2 RU1 NB1 CB4 121.2295 5.0 +RR2 RU1 NB2 CBB 121.2295 5.0 +RR2 RU1 NB2 CB8 121.2295 5.0 +RR2 RU1 N24 C4C 121.4075 5.0 +RR2 RU1 N24 C23 121.4075 5.0 +RR2 RU1 N25 C4D 121.4075 5.0 +RR2 RU1 N25 C26 121.4075 5.0 +RR2 RU2 NC1 CC1 121.2295 5.0 +RR2 RU2 NC1 CC4 121.2295 5.0 +RR2 RU2 ND1 CD1 121.2295 5.0 +RR2 RU2 ND1 CD4 121.2295 5.0 +RR2 RU2 ND2 CD8 121.2295 5.0 +RR2 RU2 ND2 CDB 121.2295 5.0 +RR2 RU2 N4 C4A 121.4075 5.0 +RR2 RU2 N4 C3 121.4075 5.0 +RR2 RU2 NC2 CC8 121.2295 5.0 +RR2 RU2 NC2 CCB 121.2295 5.0 +RR2 RU2 N5 C4B 121.4075 5.0 +RR2 RU2 N5 C6 121.4075 5.0 +RR2 NA1 CA1 CA2 124.025 1.50 +RR2 NA1 CA1 H1 117.783 1.50 +RR2 CA2 CA1 H1 118.192 1.50 +RR2 CA1 CA2 CA3 118.847 1.50 +RR2 CA1 CA2 H2 120.469 1.50 +RR2 CA3 CA2 H2 120.684 1.50 +RR2 CA2 CA3 CA5 119.906 1.50 +RR2 CA2 CA3 H3 120.215 1.50 +RR2 CA5 CA3 H3 119.879 1.50 +RR2 CA1 NA1 CA4 117.541 1.50 +RR2 NA1 CA4 CA8 118.538 1.50 +RR2 NA1 CA4 CA5 122.294 1.50 +RR2 CA8 CA4 CA5 119.168 1.50 +RR2 CA3 CA5 CA4 117.382 1.50 +RR2 CA3 CA5 CA6 122.953 1.50 +RR2 CA4 CA5 CA6 119.665 1.50 +RR2 CA5 CA6 CA7 121.167 1.50 +RR2 CA5 CA6 H4 119.198 1.50 +RR2 CA7 CA6 H4 119.635 1.50 +RR2 CA6 CA7 CA9 121.167 1.50 +RR2 CA6 CA7 H5 119.635 1.50 +RR2 CA9 CA7 H5 119.198 1.50 +RR2 CA4 CA8 NA2 118.538 1.50 +RR2 CA4 CA8 CA9 119.168 1.50 +RR2 NA2 CA8 CA9 122.294 1.50 +RR2 CA8 NA2 CAB 117.541 1.50 +RR2 CA7 CA9 CA8 119.660 1.50 +RR2 CA7 CA9 CA0 122.953 1.50 +RR2 CA8 CA9 CA0 117.387 1.50 +RR2 CA9 CA0 CAA 119.906 1.50 +RR2 CA9 CA0 H6 119.879 1.50 +RR2 CAA CA0 H6 120.215 1.50 +RR2 CA0 CAA CAB 118.847 1.50 +RR2 CA0 CAA H7 120.684 1.50 +RR2 CAB CAA H7 120.469 1.50 +RR2 NA2 CAB CAA 124.025 1.50 +RR2 NA2 CAB H8 117.783 1.50 +RR2 CAA CAB H8 118.192 1.50 +RR2 NB1 CB1 CB2 124.025 1.50 +RR2 NB1 CB1 H9 117.783 1.50 +RR2 CB2 CB1 H9 118.192 1.50 +RR2 CB1 CB2 CB3 118.847 1.50 +RR2 CB1 CB2 H10 120.469 1.50 +RR2 CB3 CB2 H10 120.684 1.50 +RR2 CB2 CB3 CB5 119.906 1.50 +RR2 CB2 CB3 H11 120.215 1.50 +RR2 CB5 CB3 H11 119.879 1.50 +RR2 CB1 NB1 CB4 117.541 1.50 +RR2 NB1 CB4 CB8 118.538 1.50 +RR2 NB1 CB4 CB5 122.294 1.50 +RR2 CB8 CB4 CB5 119.168 1.50 +RR2 CB3 CB5 CB4 117.382 1.50 +RR2 CB3 CB5 CB6 122.953 1.50 +RR2 CB4 CB5 CB6 119.665 1.50 +RR2 CB5 CB6 CB7 121.167 1.50 +RR2 CB5 CB6 H12 119.198 1.50 +RR2 CB7 CB6 H12 119.635 1.50 +RR2 CB6 CB7 CB9 121.167 1.50 +RR2 CB6 CB7 H13 119.635 1.50 +RR2 CB9 CB7 H13 119.198 1.50 +RR2 CB4 CB8 CB9 119.168 1.50 +RR2 CB4 CB8 NB2 118.538 1.50 +RR2 CB9 CB8 NB2 122.294 1.50 +RR2 CBB NB2 CB8 117.541 1.50 +RR2 CB8 CB9 CB0 117.382 1.50 +RR2 CB8 CB9 CB7 119.665 1.50 +RR2 CB0 CB9 CB7 122.953 1.50 +RR2 CB9 CB0 CBA 119.906 1.50 +RR2 CB9 CB0 H14 119.879 1.50 +RR2 CBA CB0 H14 120.215 1.50 +RR2 CB0 CBA CBB 118.847 1.50 +RR2 CB0 CBA H15 120.684 1.50 +RR2 CBB CBA H15 120.469 1.50 +RR2 NB2 CBB CBA 124.025 1.50 +RR2 NB2 CBB H16 117.783 1.50 +RR2 CBA CBB H16 118.192 1.50 +RR2 NC1 CC1 CC2 124.025 1.50 +RR2 NC1 CC1 H17 117.783 1.50 +RR2 CC2 CC1 H17 118.192 1.50 +RR2 CC3 CC2 CC1 118.847 1.50 +RR2 CC3 CC2 H18 120.684 1.50 +RR2 CC1 CC2 H18 120.469 1.50 +RR2 CC2 CC3 CC5 119.906 1.50 +RR2 CC2 CC3 H19 120.215 1.50 +RR2 CC5 CC3 H19 119.879 1.50 +RR2 CC1 NC1 CC4 117.541 1.50 +RR2 NC1 CC4 CC8 118.538 1.50 +RR2 NC1 CC4 CC5 122.294 1.50 +RR2 CC8 CC4 CC5 119.168 1.50 +RR2 CC3 CC5 CC6 122.948 1.50 +RR2 CC3 CC5 CC4 117.387 1.50 +RR2 CC6 CC5 CC4 119.665 1.50 +RR2 CC5 CC6 CC7 121.167 1.50 +RR2 CC5 CC6 H20 119.198 1.50 +RR2 CC7 CC6 H20 119.635 1.50 +RR2 CC6 CC7 CC9 121.167 1.50 +RR2 CC6 CC7 H21 119.635 1.50 +RR2 CC9 CC7 H21 119.198 1.50 +RR2 CC4 CC8 CC9 119.168 1.50 +RR2 CC4 CC8 NC2 118.538 1.50 +RR2 CC9 CC8 NC2 122.294 1.50 +RR2 CC8 NC2 CCB 117.541 1.50 +RR2 CC7 CC9 CC8 119.660 1.50 +RR2 CC7 CC9 CC0 122.953 1.50 +RR2 CC8 CC9 CC0 117.387 1.50 +RR2 CC9 CC0 CCA 119.906 1.50 +RR2 CC9 CC0 H22 119.879 1.50 +RR2 CCA CC0 H22 120.215 1.50 +RR2 CC0 CCA CCB 118.847 1.50 +RR2 CC0 CCA H23 120.684 1.50 +RR2 CCB CCA H23 120.469 1.50 +RR2 NC2 CCB CCA 124.025 1.50 +RR2 NC2 CCB H24 117.783 1.50 +RR2 CCA CCB H24 118.192 1.50 +RR2 ND1 CD1 CD2 124.025 1.50 +RR2 ND1 CD1 H25 117.783 1.50 +RR2 CD2 CD1 H25 118.192 1.50 +RR2 CD1 CD2 CD3 118.847 1.50 +RR2 CD1 CD2 H26 120.469 1.50 +RR2 CD3 CD2 H26 120.684 1.50 +RR2 CD2 CD3 CD5 119.906 1.50 +RR2 CD2 CD3 H27 120.215 1.50 +RR2 CD5 CD3 H27 119.879 1.50 +RR2 CD1 ND1 CD4 117.541 1.50 +RR2 ND1 CD4 CD8 118.538 1.50 +RR2 ND1 CD4 CD5 122.294 1.50 +RR2 CD8 CD4 CD5 119.168 1.50 +RR2 CD3 CD5 CD4 117.382 1.50 +RR2 CD3 CD5 CD6 122.953 1.50 +RR2 CD4 CD5 CD6 119.665 1.50 +RR2 CD5 CD6 CD7 121.167 1.50 +RR2 CD5 CD6 H28 119.198 1.50 +RR2 CD7 CD6 H28 119.635 1.50 +RR2 CD6 CD7 CD9 121.167 1.50 +RR2 CD6 CD7 H29 119.635 1.50 +RR2 CD9 CD7 H29 119.198 1.50 +RR2 CD4 CD8 ND2 118.538 1.50 +RR2 CD4 CD8 CD9 119.168 1.50 +RR2 ND2 CD8 CD9 122.294 1.50 +RR2 CD8 ND2 CDB 117.541 1.50 +RR2 CD7 CD9 CD8 119.660 1.50 +RR2 CD7 CD9 CD0 122.953 1.50 +RR2 CD8 CD9 CD0 117.387 1.50 +RR2 CD9 CD0 CDA 119.906 1.50 +RR2 CD9 CD0 H30 119.879 1.50 +RR2 CDA CD0 H30 120.215 1.50 +RR2 CD0 CDA CDB 118.847 1.50 +RR2 CD0 CDA H31 120.684 1.50 +RR2 CDB CDA H31 120.469 1.50 +RR2 ND2 CDB CDA 124.025 1.50 +RR2 ND2 CDB H32 117.783 1.50 +RR2 CDA CDB H32 118.192 1.50 +RR2 C31 C11 C10 118.434 3.00 +RR2 C31 C11 C12 123.174 3.00 +RR2 C10 C11 C12 118.391 1.50 +RR2 C11 C10 C9A 121.563 1.50 +RR2 C11 C10 H33 119.412 1.50 +RR2 C9A C10 H33 119.025 1.50 +RR2 C11 C12 C13 121.959 1.50 +RR2 C11 C12 H34 119.228 1.50 +RR2 C13 C12 H34 118.813 1.50 +RR2 C12 C13 C9B 120.143 1.50 +RR2 C12 C13 H35 119.987 1.50 +RR2 C9B C13 H35 119.870 1.53 +RR2 C13 C9B C9A 118.940 1.50 +RR2 C13 C9B N14 119.667 1.50 +RR2 C9A C9B N14 121.394 1.50 +RR2 C9B C9A C10 119.003 1.50 +RR2 C9B C9A N9 121.394 1.50 +RR2 C10 C9A N9 119.603 1.50 +RR2 C9A N9 C8B 116.796 1.50 +RR2 C9B N14 C8C 116.796 1.50 +RR2 N14 C8C C8B 121.811 1.50 +RR2 N14 C8C C8D 118.567 1.50 +RR2 C8B C8C C8D 119.623 1.50 +RR2 C8C C8D C4A 120.424 1.50 +RR2 C8C C8D C1 121.337 1.50 +RR2 C4A C8D C1 118.239 1.50 +RR2 C8D C4A C4B 119.954 1.50 +RR2 C8D C4A N4 122.586 1.50 +RR2 C4B C4A N4 117.460 1.50 +RR2 C4A N4 C3 117.185 1.50 +RR2 C2 C3 N4 124.071 1.50 +RR2 C2 C3 H36 118.169 1.50 +RR2 N4 C3 H36 117.760 1.50 +RR2 C3 C2 C1 118.678 1.50 +RR2 C3 C2 H37 120.472 1.50 +RR2 C1 C2 H37 120.850 1.50 +RR2 C2 C1 C8D 119.240 1.50 +RR2 C2 C1 H38 120.391 1.50 +RR2 C8D C1 H38 120.369 1.50 +RR2 C8C C8B N9 121.811 1.50 +RR2 C8C C8B C8A 119.623 1.50 +RR2 N9 C8B C8A 118.567 1.50 +RR2 C8B C8A C8 121.337 1.50 +RR2 C8B C8A C4B 120.424 1.50 +RR2 C8 C8A C4B 118.239 1.50 +RR2 C4A C4B C8A 119.954 1.50 +RR2 C4A C4B N5 117.460 1.50 +RR2 C8A C4B N5 122.586 1.50 +RR2 C8A C8 C7 119.240 1.50 +RR2 C8A C8 H39 120.369 1.50 +RR2 C7 C8 H39 120.391 1.50 +RR2 C8 C7 C6 118.678 1.50 +RR2 C8 C7 H40 120.850 1.50 +RR2 C6 C7 H40 120.472 1.50 +RR2 C7 C6 N5 124.071 1.50 +RR2 C7 C6 H41 118.169 1.50 +RR2 N5 C6 H41 117.760 1.50 +RR2 C4B N5 C6 117.185 1.50 +RR2 C11 C31 C32 123.174 3.00 +RR2 C11 C31 C30 118.434 3.00 +RR2 C32 C31 C30 118.391 1.50 +RR2 C31 C30 C9C 121.563 1.50 +RR2 C31 C30 H42 119.412 1.50 +RR2 C9C C30 H42 119.025 1.50 +RR2 C31 C32 C33 121.959 1.50 +RR2 C31 C32 H43 119.228 1.50 +RR2 C33 C32 H43 118.813 1.50 +RR2 C32 C33 C9D 120.143 1.50 +RR2 C32 C33 H44 119.987 1.50 +RR2 C9D C33 H44 119.870 1.53 +RR2 C33 C9D N 119.667 1.50 +RR2 C33 C9D C9C 118.940 1.50 +RR2 N C9D C9C 121.394 1.50 +RR2 C30 C9C C9D 119.003 1.50 +RR2 C30 C9C N29 119.603 1.50 +RR2 C9D C9C N29 121.394 1.50 +RR2 C9C N29 C8F 116.796 1.50 +RR2 C9D N C8G 116.796 1.50 +RR2 N C8G C8H 118.567 1.50 +RR2 N C8G C8F 121.811 1.50 +RR2 C8H C8G C8F 119.623 1.50 +RR2 C8G C8H C21 121.337 1.50 +RR2 C8G C8H C4C 120.424 1.50 +RR2 C21 C8H C4C 118.239 1.50 +RR2 C8H C4C N24 122.586 1.50 +RR2 C8H C4C C4D 119.954 1.50 +RR2 N24 C4C C4D 117.460 1.50 +RR2 C4C N24 C23 117.185 1.50 +RR2 N24 C23 C22 124.071 1.50 +RR2 N24 C23 H45 117.760 1.50 +RR2 C22 C23 H45 118.169 1.50 +RR2 C23 C22 C21 118.678 1.50 +RR2 C23 C22 H46 120.472 1.50 +RR2 C21 C22 H46 120.850 1.50 +RR2 C8H C21 C22 119.240 1.50 +RR2 C8H C21 H47 120.369 1.50 +RR2 C22 C21 H47 120.391 1.50 +RR2 N29 C8F C8G 121.811 1.50 +RR2 N29 C8F C8E 118.567 1.50 +RR2 C8G C8F C8E 119.623 1.50 +RR2 C8F C8E C4D 120.424 1.50 +RR2 C8F C8E C28 121.337 1.50 +RR2 C4D C8E C28 118.239 1.50 +RR2 C8E C4D C4C 119.954 1.50 +RR2 C8E C4D N25 122.586 1.50 +RR2 C4C C4D N25 117.460 1.50 +RR2 C8E C28 C27 119.240 1.50 +RR2 C8E C28 H48 120.369 1.50 +RR2 C27 C28 H48 120.391 1.50 +RR2 C28 C27 C26 118.678 1.50 +RR2 C28 C27 H49 120.850 1.50 +RR2 C26 C27 H49 120.472 1.50 +RR2 C27 C26 N25 124.071 1.50 +RR2 C27 C26 H50 118.169 1.50 +RR2 N25 C26 H50 117.760 1.50 +RR2 C4D N25 C26 117.185 1.50 +RR2 NA1 RU1 NA2 90.0 2.69 +RR2 NA1 RU1 NB1 90.0 2.69 +RR2 NA1 RU1 NB2 180.0 3.12 +RR2 NA1 RU1 N24 90.0 2.69 +RR2 NA1 RU1 N25 90.0 2.69 +RR2 NA2 RU1 NB1 90.0 2.69 +RR2 NA2 RU1 NB2 90.0 2.69 +RR2 NA2 RU1 N24 180.0 3.12 +RR2 NA2 RU1 N25 90.0 2.69 +RR2 NB1 RU1 NB2 90.0 2.69 +RR2 NB1 RU1 N24 90.0 2.69 +RR2 NB1 RU1 N25 180.0 3.12 +RR2 NB2 RU1 N24 90.0 2.69 +RR2 NB2 RU1 N25 90.0 2.69 +RR2 N24 RU1 N25 90.0 2.69 +RR2 NC1 RU2 ND1 90.0 2.69 +RR2 NC1 RU2 ND2 90.0 2.69 +RR2 NC1 RU2 N4 90.0 2.69 +RR2 NC1 RU2 NC2 90.0 2.69 +RR2 NC1 RU2 N5 180.0 3.12 +RR2 ND1 RU2 ND2 90.0 2.69 +RR2 ND1 RU2 N4 90.0 2.69 +RR2 ND1 RU2 NC2 180.0 3.12 +RR2 ND1 RU2 N5 90.0 2.69 +RR2 ND2 RU2 N4 180.0 3.12 +RR2 ND2 RU2 NC2 90.0 2.69 +RR2 ND2 RU2 N5 90.0 2.69 +RR2 N4 RU2 NC2 90.0 2.69 +RR2 N4 RU2 N5 90.0 2.69 +RR2 NC2 RU2 N5 90.0 2.69 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +RR2 const_0 NA1 CA1 CA2 CA3 0.000 0.0 1 +RR2 const_1 CA2 CA1 NA1 CA4 0.000 0.0 1 +RR2 const_2 CAA CA0 CA9 CA7 180.000 0.0 1 +RR2 const_3 CA9 CA0 CAA CAB 0.000 0.0 1 +RR2 const_4 CA0 CAA CAB NA2 0.000 0.0 1 +RR2 const_5 NB1 CB1 CB2 CB3 0.000 0.0 1 +RR2 const_6 CB2 CB1 NB1 CB4 0.000 0.0 1 +RR2 const_7 CB1 CB2 CB3 CB5 0.000 0.0 1 +RR2 const_8 CB2 CB3 CB5 CB4 0.000 0.0 1 +RR2 const_9 CB8 CB4 NB1 CB1 180.000 0.0 1 +RR2 const_10 NB1 CB4 CB5 CB3 0.000 0.0 1 +RR2 const_11 NB1 CB4 CB8 CB9 180.000 0.0 1 +RR2 const_12 CB3 CB5 CB6 CB7 180.000 0.0 1 +RR2 const_13 CA1 CA2 CA3 CA5 0.000 0.0 1 +RR2 const_14 CB5 CB6 CB7 CB9 0.000 0.0 1 +RR2 const_15 CB6 CB7 CB9 CB8 0.000 0.0 1 +RR2 const_16 CB4 CB8 NB2 CBB 180.000 0.0 1 +RR2 const_17 CB4 CB8 CB9 CB0 180.000 0.0 1 +RR2 const_18 CBA CBB NB2 CB8 0.000 0.0 1 +RR2 const_19 CBA CB0 CB9 CB8 0.000 0.0 1 +RR2 const_20 CB9 CB0 CBA CBB 0.000 0.0 1 +RR2 const_21 CB0 CBA CBB NB2 0.000 0.0 1 +RR2 const_22 NC1 CC1 CC2 CC3 0.000 0.0 1 +RR2 const_23 CC2 CC1 NC1 CC4 0.000 0.0 1 +RR2 const_24 CC1 CC2 CC3 CC5 0.000 0.0 1 +RR2 const_25 CA2 CA3 CA5 CA4 0.000 0.0 1 +RR2 const_26 CC2 CC3 CC5 CC6 180.000 0.0 1 +RR2 const_27 CC8 CC4 NC1 CC1 180.000 0.0 1 +RR2 const_28 NC1 CC4 CC5 CC3 0.000 0.0 1 +RR2 const_29 NC1 CC4 CC8 CC9 180.000 0.0 1 +RR2 const_30 CC3 CC5 CC6 CC7 180.000 0.0 1 +RR2 const_31 CC5 CC6 CC7 CC9 0.000 0.0 1 +RR2 const_32 CC6 CC7 CC9 CC8 0.000 0.0 1 +RR2 const_33 CC4 CC8 NC2 CCB 180.000 0.0 1 +RR2 const_34 CC4 CC8 CC9 CC7 0.000 0.0 1 +RR2 const_35 CCA CCB NC2 CC8 0.000 0.0 1 +RR2 const_36 CCA CC0 CC9 CC7 180.000 0.0 1 +RR2 const_37 CC9 CC0 CCA CCB 0.000 0.0 1 +RR2 const_38 CA8 CA4 NA1 CA1 180.000 0.0 1 +RR2 const_39 CC0 CCA CCB NC2 0.000 0.0 1 +RR2 const_40 ND1 CD1 CD2 CD3 0.000 0.0 1 +RR2 const_41 CD2 CD1 ND1 CD4 0.000 0.0 1 +RR2 const_42 CD1 CD2 CD3 CD5 0.000 0.0 1 +RR2 const_43 CD2 CD3 CD5 CD4 0.000 0.0 1 +RR2 const_44 CD8 CD4 ND1 CD1 180.000 0.0 1 +RR2 const_45 ND1 CD4 CD5 CD3 0.000 0.0 1 +RR2 const_46 ND1 CD4 CD8 ND2 0.000 0.0 1 +RR2 const_47 CD3 CD5 CD6 CD7 180.000 0.0 1 +RR2 const_48 CD5 CD6 CD7 CD9 0.000 0.0 1 +RR2 const_49 CD6 CD7 CD9 CD8 0.000 0.0 1 +RR2 const_50 NA1 CA4 CA5 CA3 0.000 0.0 1 +RR2 const_51 NA1 CA4 CA8 NA2 0.000 0.0 1 +RR2 const_52 CD4 CD8 ND2 CDB 180.000 0.0 1 +RR2 const_53 CD4 CD8 CD9 CD7 0.000 0.0 1 +RR2 const_54 CDA CDB ND2 CD8 0.000 0.0 1 +RR2 const_55 CDA CD0 CD9 CD7 180.000 0.0 1 +RR2 const_56 CD9 CD0 CDA CDB 0.000 0.0 1 +RR2 const_57 CD0 CDA CDB ND2 0.000 0.0 1 +RR2 const_58 C9A C10 C11 C31 180.000 0.0 1 +RR2 const_59 C31 C11 C12 C13 180.000 0.0 1 +RR2 sp2_sp2_1 C10 C11 C31 C32 180.000 5.0 2 +RR2 const_60 C11 C10 C9A C9B 0.000 0.0 1 +RR2 const_61 C11 C12 C13 C9B 0.000 0.0 1 +RR2 const_62 C12 C13 C9B C9A 0.000 0.0 1 +RR2 const_63 CA3 CA5 CA6 CA7 180.000 0.0 1 +RR2 const_64 C10 C9A C9B C13 0.000 0.0 1 +RR2 const_65 C13 C9B N14 C8C 180.000 0.0 1 +RR2 const_66 C9B C9A N9 C8B 0.000 0.0 1 +RR2 const_67 C8C C8B N9 C9A 0.000 0.0 1 +RR2 const_68 C8B C8C N14 C9B 0.000 0.0 1 +RR2 const_69 N14 C8C C8D C4A 180.000 0.0 1 +RR2 const_70 N9 C8B C8C N14 0.000 0.0 1 +RR2 const_71 C4B C4A C8D C8C 0.000 0.0 1 +RR2 const_72 C2 C1 C8D C8C 180.000 0.0 1 +RR2 const_73 C8D C4A N4 C3 0.000 0.0 1 +RR2 const_74 C8D C4A C4B C8A 0.000 0.0 1 +RR2 const_75 C2 C3 N4 C4A 0.000 0.0 1 +RR2 const_76 C1 C2 C3 N4 0.000 0.0 1 +RR2 const_77 C8D C1 C2 C3 0.000 0.0 1 +RR2 const_78 CA5 CA6 CA7 CA9 0.000 0.0 1 +RR2 const_79 C8 C8A C8B C8C 180.000 0.0 1 +RR2 const_80 C4A C4B C8A C8B 0.000 0.0 1 +RR2 const_81 C7 C8 C8A C8B 180.000 0.0 1 +RR2 const_82 C4A C4B N5 C6 180.000 0.0 1 +RR2 const_83 C6 C7 C8 C8A 0.000 0.0 1 +RR2 const_84 N5 C6 C7 C8 0.000 0.0 1 +RR2 const_85 C7 C6 N5 C4B 0.000 0.0 1 +RR2 const_86 C9C C30 C31 C11 180.000 0.0 1 +RR2 const_87 C11 C31 C32 C33 180.000 0.0 1 +RR2 const_88 C31 C30 C9C C9D 0.000 0.0 1 +RR2 const_89 CA6 CA7 CA9 CA8 0.000 0.0 1 +RR2 const_90 C31 C32 C33 C9D 0.000 0.0 1 +RR2 const_91 C32 C33 C9D N 180.000 0.0 1 +RR2 const_92 C30 C9C C9D C33 0.000 0.0 1 +RR2 const_93 C33 C9D N C8G 180.000 0.0 1 +RR2 const_94 C30 C9C N29 C8F 180.000 0.0 1 +RR2 const_95 C8G C8F N29 C9C 0.000 0.0 1 +RR2 const_96 C8H C8G N C9D 180.000 0.0 1 +RR2 const_97 N C8G C8H C21 0.000 0.0 1 +RR2 const_98 N29 C8F C8G N 0.000 0.0 1 +RR2 const_99 N24 C4C C8H C8G 180.000 0.0 1 +RR2 const_100 C22 C21 C8H C8G 180.000 0.0 1 +RR2 const_101 C8H C4C N24 C23 0.000 0.0 1 +RR2 const_102 C8H C4C C4D C8E 0.000 0.0 1 +RR2 const_103 C22 C23 N24 C4C 0.000 0.0 1 +RR2 const_104 CA4 CA8 CA9 CA7 0.000 0.0 1 +RR2 const_105 CA4 CA8 NA2 CAB 180.000 0.0 1 +RR2 const_106 C21 C22 C23 N24 0.000 0.0 1 +RR2 const_107 C8H C21 C22 C23 0.000 0.0 1 +RR2 const_108 C4D C8E C8F N29 180.000 0.0 1 +RR2 const_109 C4C C4D C8E C8F 0.000 0.0 1 +RR2 const_110 C27 C28 C8E C8F 180.000 0.0 1 +RR2 const_111 C8E C4D N25 C26 0.000 0.0 1 +RR2 const_112 C26 C27 C28 C8E 0.000 0.0 1 +RR2 const_113 N25 C26 C27 C28 0.000 0.0 1 +RR2 const_114 C27 C26 N25 C4D 0.000 0.0 1 +RR2 const_115 CAA CAB NA2 CA8 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +RR2 plan-23 RU1 0.060 +RR2 plan-23 NA1 0.060 +RR2 plan-23 CA1 0.060 +RR2 plan-23 CA4 0.060 +RR2 plan-24 RU1 0.060 +RR2 plan-24 NA2 0.060 +RR2 plan-24 CA8 0.060 +RR2 plan-24 CAB 0.060 +RR2 plan-25 RU1 0.060 +RR2 plan-25 NB1 0.060 +RR2 plan-25 CB1 0.060 +RR2 plan-25 CB4 0.060 +RR2 plan-26 RU1 0.060 +RR2 plan-26 NB2 0.060 +RR2 plan-26 CBB 0.060 +RR2 plan-26 CB8 0.060 +RR2 plan-27 RU1 0.060 +RR2 plan-27 N24 0.060 +RR2 plan-27 C4C 0.060 +RR2 plan-27 C23 0.060 +RR2 plan-28 RU1 0.060 +RR2 plan-28 N25 0.060 +RR2 plan-28 C4D 0.060 +RR2 plan-28 C26 0.060 +RR2 plan-29 RU2 0.060 +RR2 plan-29 NC1 0.060 +RR2 plan-29 CC1 0.060 +RR2 plan-29 CC4 0.060 +RR2 plan-30 RU2 0.060 +RR2 plan-30 ND1 0.060 +RR2 plan-30 CD1 0.060 +RR2 plan-30 CD4 0.060 +RR2 plan-31 RU2 0.060 +RR2 plan-31 ND2 0.060 +RR2 plan-31 CD8 0.060 +RR2 plan-31 CDB 0.060 +RR2 plan-32 RU2 0.060 +RR2 plan-32 N4 0.060 +RR2 plan-32 C4A 0.060 +RR2 plan-32 C3 0.060 +RR2 plan-33 RU2 0.060 +RR2 plan-33 NC2 0.060 +RR2 plan-33 CC8 0.060 +RR2 plan-33 CCB 0.060 +RR2 plan-34 RU2 0.060 +RR2 plan-34 N5 0.060 +RR2 plan-34 C4B 0.060 +RR2 plan-34 C6 0.060 +RR2 plan-1 CA1 0.020 +RR2 plan-1 CA2 0.020 +RR2 plan-1 CA3 0.020 +RR2 plan-1 CA4 0.020 +RR2 plan-1 CA5 0.020 +RR2 plan-1 CA6 0.020 +RR2 plan-1 CA8 0.020 +RR2 plan-1 H1 0.020 +RR2 plan-1 H2 0.020 +RR2 plan-1 H3 0.020 +RR2 plan-1 NA1 0.020 +RR2 plan-2 CA0 0.020 +RR2 plan-2 CA4 0.020 +RR2 plan-2 CA7 0.020 +RR2 plan-2 CA8 0.020 +RR2 plan-2 CA9 0.020 +RR2 plan-2 CAA 0.020 +RR2 plan-2 CAB 0.020 +RR2 plan-2 H6 0.020 +RR2 plan-2 H7 0.020 +RR2 plan-2 H8 0.020 +RR2 plan-2 NA2 0.020 +RR2 plan-3 CA0 0.020 +RR2 plan-3 CA3 0.020 +RR2 plan-3 CA4 0.020 +RR2 plan-3 CA5 0.020 +RR2 plan-3 CA6 0.020 +RR2 plan-3 CA7 0.020 +RR2 plan-3 CA8 0.020 +RR2 plan-3 CA9 0.020 +RR2 plan-3 H4 0.020 +RR2 plan-3 H5 0.020 +RR2 plan-3 NA1 0.020 +RR2 plan-3 NA2 0.020 +RR2 plan-4 CB1 0.020 +RR2 plan-4 CB2 0.020 +RR2 plan-4 CB3 0.020 +RR2 plan-4 CB4 0.020 +RR2 plan-4 CB5 0.020 +RR2 plan-4 CB6 0.020 +RR2 plan-4 CB8 0.020 +RR2 plan-4 H10 0.020 +RR2 plan-4 H11 0.020 +RR2 plan-4 H9 0.020 +RR2 plan-4 NB1 0.020 +RR2 plan-5 CB0 0.020 +RR2 plan-5 CB3 0.020 +RR2 plan-5 CB4 0.020 +RR2 plan-5 CB5 0.020 +RR2 plan-5 CB6 0.020 +RR2 plan-5 CB7 0.020 +RR2 plan-5 CB8 0.020 +RR2 plan-5 CB9 0.020 +RR2 plan-5 H12 0.020 +RR2 plan-5 H13 0.020 +RR2 plan-5 NB1 0.020 +RR2 plan-5 NB2 0.020 +RR2 plan-6 CB0 0.020 +RR2 plan-6 CB4 0.020 +RR2 plan-6 CB7 0.020 +RR2 plan-6 CB8 0.020 +RR2 plan-6 CB9 0.020 +RR2 plan-6 CBA 0.020 +RR2 plan-6 CBB 0.020 +RR2 plan-6 H14 0.020 +RR2 plan-6 H15 0.020 +RR2 plan-6 H16 0.020 +RR2 plan-6 NB2 0.020 +RR2 plan-7 CC1 0.020 +RR2 plan-7 CC2 0.020 +RR2 plan-7 CC3 0.020 +RR2 plan-7 CC4 0.020 +RR2 plan-7 CC5 0.020 +RR2 plan-7 CC6 0.020 +RR2 plan-7 CC8 0.020 +RR2 plan-7 H17 0.020 +RR2 plan-7 H18 0.020 +RR2 plan-7 H19 0.020 +RR2 plan-7 NC1 0.020 +RR2 plan-8 CC0 0.020 +RR2 plan-8 CC3 0.020 +RR2 plan-8 CC4 0.020 +RR2 plan-8 CC5 0.020 +RR2 plan-8 CC6 0.020 +RR2 plan-8 CC7 0.020 +RR2 plan-8 CC8 0.020 +RR2 plan-8 CC9 0.020 +RR2 plan-8 H20 0.020 +RR2 plan-8 H21 0.020 +RR2 plan-8 NC1 0.020 +RR2 plan-8 NC2 0.020 +RR2 plan-9 CC0 0.020 +RR2 plan-9 CC4 0.020 +RR2 plan-9 CC7 0.020 +RR2 plan-9 CC8 0.020 +RR2 plan-9 CC9 0.020 +RR2 plan-9 CCA 0.020 +RR2 plan-9 CCB 0.020 +RR2 plan-9 H22 0.020 +RR2 plan-9 H23 0.020 +RR2 plan-9 H24 0.020 +RR2 plan-9 NC2 0.020 +RR2 plan-10 CD1 0.020 +RR2 plan-10 CD2 0.020 +RR2 plan-10 CD3 0.020 +RR2 plan-10 CD4 0.020 +RR2 plan-10 CD5 0.020 +RR2 plan-10 CD6 0.020 +RR2 plan-10 CD8 0.020 +RR2 plan-10 H25 0.020 +RR2 plan-10 H26 0.020 +RR2 plan-10 H27 0.020 +RR2 plan-10 ND1 0.020 +RR2 plan-11 CD0 0.020 +RR2 plan-11 CD3 0.020 +RR2 plan-11 CD4 0.020 +RR2 plan-11 CD5 0.020 +RR2 plan-11 CD6 0.020 +RR2 plan-11 CD7 0.020 +RR2 plan-11 CD8 0.020 +RR2 plan-11 CD9 0.020 +RR2 plan-11 H28 0.020 +RR2 plan-11 H29 0.020 +RR2 plan-11 ND1 0.020 +RR2 plan-11 ND2 0.020 +RR2 plan-12 CD0 0.020 +RR2 plan-12 CD4 0.020 +RR2 plan-12 CD7 0.020 +RR2 plan-12 CD8 0.020 +RR2 plan-12 CD9 0.020 +RR2 plan-12 CDA 0.020 +RR2 plan-12 CDB 0.020 +RR2 plan-12 H30 0.020 +RR2 plan-12 H31 0.020 +RR2 plan-12 H32 0.020 +RR2 plan-12 ND2 0.020 +RR2 plan-13 C10 0.020 +RR2 plan-13 C11 0.020 +RR2 plan-13 C12 0.020 +RR2 plan-13 C13 0.020 +RR2 plan-13 C31 0.020 +RR2 plan-13 C9A 0.020 +RR2 plan-13 C9B 0.020 +RR2 plan-13 H33 0.020 +RR2 plan-13 H34 0.020 +RR2 plan-13 H35 0.020 +RR2 plan-13 N14 0.020 +RR2 plan-13 N9 0.020 +RR2 plan-14 C10 0.020 +RR2 plan-14 C13 0.020 +RR2 plan-14 C8A 0.020 +RR2 plan-14 C8B 0.020 +RR2 plan-14 C8C 0.020 +RR2 plan-14 C8D 0.020 +RR2 plan-14 C9A 0.020 +RR2 plan-14 C9B 0.020 +RR2 plan-14 N14 0.020 +RR2 plan-14 N9 0.020 +RR2 plan-15 C1 0.020 +RR2 plan-15 C4A 0.020 +RR2 plan-15 C4B 0.020 +RR2 plan-15 C8 0.020 +RR2 plan-15 C8A 0.020 +RR2 plan-15 C8B 0.020 +RR2 plan-15 C8C 0.020 +RR2 plan-15 C8D 0.020 +RR2 plan-15 N14 0.020 +RR2 plan-15 N4 0.020 +RR2 plan-15 N5 0.020 +RR2 plan-15 N9 0.020 +RR2 plan-16 C1 0.020 +RR2 plan-16 C2 0.020 +RR2 plan-16 C3 0.020 +RR2 plan-16 C4A 0.020 +RR2 plan-16 C4B 0.020 +RR2 plan-16 C8C 0.020 +RR2 plan-16 C8D 0.020 +RR2 plan-16 H36 0.020 +RR2 plan-16 H37 0.020 +RR2 plan-16 H38 0.020 +RR2 plan-16 N4 0.020 +RR2 plan-17 C4A 0.020 +RR2 plan-17 C4B 0.020 +RR2 plan-17 C6 0.020 +RR2 plan-17 C7 0.020 +RR2 plan-17 C8 0.020 +RR2 plan-17 C8A 0.020 +RR2 plan-17 C8B 0.020 +RR2 plan-17 H39 0.020 +RR2 plan-17 H40 0.020 +RR2 plan-17 H41 0.020 +RR2 plan-17 N5 0.020 +RR2 plan-18 C11 0.020 +RR2 plan-18 C30 0.020 +RR2 plan-18 C31 0.020 +RR2 plan-18 C32 0.020 +RR2 plan-18 C33 0.020 +RR2 plan-18 C9C 0.020 +RR2 plan-18 C9D 0.020 +RR2 plan-18 H42 0.020 +RR2 plan-18 H43 0.020 +RR2 plan-18 H44 0.020 +RR2 plan-18 N 0.020 +RR2 plan-18 N29 0.020 +RR2 plan-19 C30 0.020 +RR2 plan-19 C33 0.020 +RR2 plan-19 C8E 0.020 +RR2 plan-19 C8F 0.020 +RR2 plan-19 C8G 0.020 +RR2 plan-19 C8H 0.020 +RR2 plan-19 C9C 0.020 +RR2 plan-19 C9D 0.020 +RR2 plan-19 N 0.020 +RR2 plan-19 N29 0.020 +RR2 plan-20 C21 0.020 +RR2 plan-20 C28 0.020 +RR2 plan-20 C4C 0.020 +RR2 plan-20 C4D 0.020 +RR2 plan-20 C8E 0.020 +RR2 plan-20 C8F 0.020 +RR2 plan-20 C8G 0.020 +RR2 plan-20 C8H 0.020 +RR2 plan-20 N 0.020 +RR2 plan-20 N24 0.020 +RR2 plan-20 N25 0.020 +RR2 plan-20 N29 0.020 +RR2 plan-21 C21 0.020 +RR2 plan-21 C22 0.020 +RR2 plan-21 C23 0.020 +RR2 plan-21 C4C 0.020 +RR2 plan-21 C4D 0.020 +RR2 plan-21 C8G 0.020 +RR2 plan-21 C8H 0.020 +RR2 plan-21 H45 0.020 +RR2 plan-21 H46 0.020 +RR2 plan-21 H47 0.020 +RR2 plan-21 N24 0.020 +RR2 plan-22 C26 0.020 +RR2 plan-22 C27 0.020 +RR2 plan-22 C28 0.020 +RR2 plan-22 C4C 0.020 +RR2 plan-22 C4D 0.020 +RR2 plan-22 C8E 0.020 +RR2 plan-22 C8F 0.020 +RR2 plan-22 H48 0.020 +RR2 plan-22 H49 0.020 +RR2 plan-22 H50 0.020 +RR2 plan-22 N25 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RR2 ring-1 CA1 YES +RR2 ring-1 CA2 YES +RR2 ring-1 CA3 YES +RR2 ring-1 NA1 YES +RR2 ring-1 CA4 YES +RR2 ring-1 CA5 YES +RR2 ring-2 CA8 YES +RR2 ring-2 NA2 YES +RR2 ring-2 CA9 YES +RR2 ring-2 CA0 YES +RR2 ring-2 CAA YES +RR2 ring-2 CAB YES +RR2 ring-3 CA4 YES +RR2 ring-3 CA5 YES +RR2 ring-3 CA6 YES +RR2 ring-3 CA7 YES +RR2 ring-3 CA8 YES +RR2 ring-3 CA9 YES +RR2 ring-4 CB1 YES +RR2 ring-4 CB2 YES +RR2 ring-4 CB3 YES +RR2 ring-4 NB1 YES +RR2 ring-4 CB4 YES +RR2 ring-4 CB5 YES +RR2 ring-5 CB4 YES +RR2 ring-5 CB5 YES +RR2 ring-5 CB6 YES +RR2 ring-5 CB7 YES +RR2 ring-5 CB8 YES +RR2 ring-5 CB9 YES +RR2 ring-6 CB8 YES +RR2 ring-6 NB2 YES +RR2 ring-6 CB9 YES +RR2 ring-6 CB0 YES +RR2 ring-6 CBA YES +RR2 ring-6 CBB YES +RR2 ring-7 CC1 YES +RR2 ring-7 CC2 YES +RR2 ring-7 CC3 YES +RR2 ring-7 NC1 YES +RR2 ring-7 CC4 YES +RR2 ring-7 CC5 YES +RR2 ring-8 CC4 YES +RR2 ring-8 CC5 YES +RR2 ring-8 CC6 YES +RR2 ring-8 CC7 YES +RR2 ring-8 CC8 YES +RR2 ring-8 CC9 YES +RR2 ring-9 CC8 YES +RR2 ring-9 NC2 YES +RR2 ring-9 CC9 YES +RR2 ring-9 CC0 YES +RR2 ring-9 CCA YES +RR2 ring-9 CCB YES +RR2 ring-10 CD1 YES +RR2 ring-10 CD2 YES +RR2 ring-10 CD3 YES +RR2 ring-10 ND1 YES +RR2 ring-10 CD4 YES +RR2 ring-10 CD5 YES +RR2 ring-11 CD4 YES +RR2 ring-11 CD5 YES +RR2 ring-11 CD6 YES +RR2 ring-11 CD7 YES +RR2 ring-11 CD8 YES +RR2 ring-11 CD9 YES +RR2 ring-12 CD8 YES +RR2 ring-12 ND2 YES +RR2 ring-12 CD9 YES +RR2 ring-12 CD0 YES +RR2 ring-12 CDA YES +RR2 ring-12 CDB YES +RR2 ring-13 C11 YES +RR2 ring-13 C10 YES +RR2 ring-13 C12 YES +RR2 ring-13 C13 YES +RR2 ring-13 C9B YES +RR2 ring-13 C9A YES +RR2 ring-14 C9B YES +RR2 ring-14 C9A YES +RR2 ring-14 N9 YES +RR2 ring-14 N14 YES +RR2 ring-14 C8C YES +RR2 ring-14 C8B YES +RR2 ring-15 C8C YES +RR2 ring-15 C8D YES +RR2 ring-15 C4A YES +RR2 ring-15 C8B YES +RR2 ring-15 C8A YES +RR2 ring-15 C4B YES +RR2 ring-16 C8D YES +RR2 ring-16 C4A YES +RR2 ring-16 N4 YES +RR2 ring-16 C3 YES +RR2 ring-16 C2 YES +RR2 ring-16 C1 YES +RR2 ring-17 C8A YES +RR2 ring-17 C4B YES +RR2 ring-17 C8 YES +RR2 ring-17 C7 YES +RR2 ring-17 C6 YES +RR2 ring-17 N5 YES +RR2 ring-18 C31 YES +RR2 ring-18 C30 YES +RR2 ring-18 C32 YES +RR2 ring-18 C33 YES +RR2 ring-18 C9D YES +RR2 ring-18 C9C YES +RR2 ring-19 C9D YES +RR2 ring-19 C9C YES +RR2 ring-19 N29 YES +RR2 ring-19 N YES +RR2 ring-19 C8G YES +RR2 ring-19 C8F YES +RR2 ring-20 C8G YES +RR2 ring-20 C8H YES +RR2 ring-20 C4C YES +RR2 ring-20 C8F YES +RR2 ring-20 C8E YES +RR2 ring-20 C4D YES +RR2 ring-21 C8H YES +RR2 ring-21 C4C YES +RR2 ring-21 N24 YES +RR2 ring-21 C23 YES +RR2 ring-21 C22 YES +RR2 ring-21 C21 YES +RR2 ring-22 C8E YES +RR2 ring-22 C4D YES +RR2 ring-22 C28 YES +RR2 ring-22 C27 YES +RR2 ring-22 C26 YES +RR2 ring-22 N25 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RR2 acedrg 311 'dictionary generator' +RR2 'acedrg_database' 12 'data source' +RR2 rdkit 2019.09.1 'Chemoinformatics tool' +RR2 servalcat 0.4.93 'optimization tool' +RR2 metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RRE.cif b/r/RRE.cif new file mode 100644 index 000000000..8c9a3fb46 --- /dev/null +++ b/r/RRE.cif @@ -0,0 +1,103 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RRE RRE "fac-tricarbonyl-triaqua rhenium(I)" NON-POLYMER 9 9 . + +data_comp_RRE +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RRE RE1 RE1 RE RE 12.00 108.578 73.841 30.012 +RRE C4 C4 C C -2 109.824 74.377 28.696 +RRE C5 C5 C C -2 110.047 73.265 31.052 +RRE C6 C6 C C -2 108.583 72.132 29.205 +RRE O10 O10 O O -1 108.328 75.763 30.943 +RRE O11 O11 O O -1 106.816 74.593 29.036 +RRE O12 O12 O O -1 107.047 73.445 31.469 +RRE O4 O4 O O 0 110.628 74.723 27.846 +RRE O5 O5 O O 0 110.996 72.893 31.724 +RRE O6 O6 O O 0 108.586 71.029 28.684 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RRE C4 C(O) +RRE C5 C(O) +RRE C6 C(O) +RRE O10 O +RRE O11 O +RRE O12 O +RRE O4 O(C) +RRE O5 O(C) +RRE O6 O(C) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RRE C4 RE1 SINGLE n 1.89 0.02 1.89 0.02 +RRE O11 RE1 SINGLE n 2.15 0.03 2.15 0.03 +RRE C6 RE1 SINGLE n 1.89 0.02 1.89 0.02 +RRE RE1 O10 SINGLE n 2.15 0.03 2.15 0.03 +RRE RE1 C5 SINGLE n 1.89 0.02 1.89 0.02 +RRE RE1 O12 SINGLE n 2.15 0.03 2.15 0.03 +RRE C4 O4 DOUBLE n 1.220 0.0200 1.220 0.0200 +RRE C6 O6 DOUBLE n 1.220 0.0200 1.220 0.0200 +RRE C5 O5 DOUBLE n 1.220 0.0200 1.220 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RRE RE1 C4 O4 180.00 5.0 +RRE RE1 C6 O6 180.00 5.0 +RRE RE1 C5 O5 180.00 5.0 +RRE C4 RE1 O11 97.11 2.57 +RRE C4 RE1 C6 87.47 1.55 +RRE C4 RE1 O10 97.11 2.57 +RRE C4 RE1 C5 87.47 1.55 +RRE C4 RE1 O12 173.18 2.65 +RRE O11 RE1 C6 97.11 2.57 +RRE O11 RE1 O10 78.02 3.69 +RRE O11 RE1 C5 173.18 2.65 +RRE O11 RE1 O12 78.02 3.69 +RRE C6 RE1 O10 173.18 2.65 +RRE C6 RE1 C5 87.47 1.55 +RRE C6 RE1 O12 97.11 2.57 +RRE O10 RE1 C5 97.11 2.57 +RRE O10 RE1 O12 78.02 3.69 +RRE C5 RE1 O12 97.11 2.57 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RRE acedrg 311 'dictionary generator' +RRE 'acedrg_database' 12 'data source' +RRE rdkit 2019.09.1 'Chemoinformatics tool' +RRE servalcat 0.4.93 'optimization tool' +RRE metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RSW.cif b/r/RSW.cif new file mode 100644 index 000000000..441245851 --- /dev/null +++ b/r/RSW.cif @@ -0,0 +1,506 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RSW RSW . NON-POLYMER 48 33 . + +data_comp_RSW +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RSW RU RU RU RU 2.00 -13.294 10.799 0.739 +RSW O O O O 0 -20.430 12.071 -0.506 +RSW CL CL CL CL -1 -13.285 9.942 -1.503 +RSW C1 C1 C CR56 0 -16.112 10.995 0.347 +RSW N2 N2 N NRD5 -1 -15.050 11.831 0.152 +RSW O2 O2 O O 0 -20.142 7.811 1.092 +RSW C3 C3 C CR56 0 -15.588 13.029 -0.346 +RSW O3 O3 O O 0 -10.282 8.061 1.102 +RSW C4 C4 C CR16 0 -14.945 14.208 -0.712 +RSW O4 O4 O OC -1 -9.701 9.371 -0.566 +RSW C5 C5 C CR16 0 -15.723 15.253 -1.179 +RSW C6 C6 C CR16 0 -17.108 15.142 -1.284 +RSW C7 C7 C CR16 0 -17.757 13.971 -0.922 +RSW C8 C8 C CR56 0 -16.996 12.894 -0.445 +RSW C9 C9 C CR56 0 -17.320 11.560 0.011 +RSW C10 C10 C CR56 0 -18.472 10.778 0.177 +RSW C11 C11 C CR5 0 -19.911 11.054 -0.077 +RSW N12 N12 N NR15 0 -20.609 9.912 0.270 +RSW C13 C13 C CR5 0 -19.765 8.912 0.727 +RSW C14 C14 C CR56 0 -18.383 9.457 0.673 +RSW C15 C15 C CR66 0 -17.115 8.882 1.018 +RSW C16 C16 C CR16 0 -16.931 7.579 1.517 +RSW C17 C17 C CR6 0 -15.662 7.139 1.815 +RSW C18 C18 C CR16 0 -14.581 8.030 1.599 +RSW N19 N19 N NRD6 1 -14.722 9.253 1.135 +RSW C20 C20 C CR66 0 -15.977 9.682 0.844 +RSW C21 C21 C CH3 0 -15.400 5.749 2.352 +RSW C22 C22 C CR6 0 -11.186 10.291 1.090 +RSW C23 C23 C CR16 0 -11.259 11.533 0.453 +RSW C24 C24 C CR16 0 -12.031 12.557 0.991 +RSW C25 C25 C CR16 0 -12.752 12.349 2.160 +RSW C26 C26 C CR16 0 -12.696 11.113 2.798 +RSW C27 C27 C CR16 0 -11.916 10.090 2.265 +RSW C28 C28 C C 0 -10.334 9.167 0.503 +RSW H4 H4 H H 0 -14.015 14.290 -0.644 +RSW H5 H5 H H 0 -15.306 16.057 -1.430 +RSW H6 H6 H H 0 -17.609 15.873 -1.607 +RSW H7 H7 H H 0 -18.686 13.903 -0.996 +RSW HN12 HN12 H H 0 -21.483 9.823 0.210 +RSW H16 H16 H H 0 -17.660 7.017 1.647 +RSW H18 H18 H H 0 -13.722 7.731 1.801 +RSW H121 H121 H H 0 -16.175 5.437 2.849 +RSW H221 H221 H H 0 -14.627 5.765 2.943 +RSW H321 H321 H H 0 -15.226 5.143 1.612 +RSW H23 H23 H H 0 -10.772 11.688 -0.338 +RSW H24 H24 H H 0 -12.072 13.392 0.555 +RSW H25 H25 H H 0 -13.280 13.043 2.520 +RSW H26 H26 H H 0 -13.182 10.970 3.594 +RSW H27 H27 H H 0 -11.883 9.259 2.705 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RSW O O(C[5]C[5,6a]N[5]) +RSW CL Cl +RSW C1 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[6a,6a]C[6a,6a]N[6a])(N[5a]C[5a,6a]){6|C<3>} +RSW N2 N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<2>,4|C<3>} +RSW O2 O(C[5]C[5,6a]N[5]) +RSW C3 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +RSW O3 O(CC[6a]O) +RSW C4 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +RSW O4 O(CC[6a]O) +RSW C5 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +RSW C6 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RSW C7 C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +RSW C8 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){2|H<1>,4|C<3>} +RSW C9 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]N[5a])(C[5,6a]C[5,6a]C[5]){1|H<1>,1|N<2>,1|N<3>,1|O<1>,4|C<3>} +RSW C10 C[5,6a](C[5,6a]C[6a,6a]C[5])(C[5a,6a]C[5a,6a]2)(C[5]N[5]O){1|H<1>,1|N<2>,1|O<1>,4|C<3>} +RSW C11 C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +RSW N12 N[5](C[5]C[5,6a]O)2(H){2|C<3>} +RSW C13 C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +RSW C14 C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5a,6a]C[5])(C[5]N[5]O){1|N<2>,1|O<1>,2|H<1>,3|C<3>} +RSW C15 C[6a,6a](C[6a,6a]C[5a,6a]N[6a])(C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H){1|C<4>,1|N<2>,1|N<3>,1|O<1>,3|C<3>} +RSW C16 C[6a](C[6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]C)(H){1|H<1>,1|N<2>,3|C<3>} +RSW C17 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(CH3){2|C<3>} +RSW C18 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +RSW N19 N[6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H){1|C<4>,1|N<2>,3|C<3>} +RSW C20 C[6a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[5,6a]C[6a])(N[6a]C[6a]){2|H<1>,5|C<3>} +RSW C21 C(C[6a]C[6a]2)(H)3 +RSW C22 C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>} +RSW C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +RSW C24 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +RSW C25 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +RSW C26 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +RSW C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +RSW C28 C(C[6a]C[6a]2)(O)2 +RSW H4 H(C[6a]C[5a,6a]C[6a]) +RSW H5 H(C[6a]C[6a]2) +RSW H6 H(C[6a]C[6a]2) +RSW H7 H(C[6a]C[5a,6a]C[6a]) +RSW HN12 H(N[5]C[5]2) +RSW H16 H(C[6a]C[6a,6a]C[6a]) +RSW H18 H(C[6a]C[6a]N[6a]) +RSW H121 H(CC[6a]HH) +RSW H221 H(CC[6a]HH) +RSW H321 H(CC[6a]HH) +RSW H23 H(C[6a]C[6a]2) +RSW H24 H(C[6a]C[6a]2) +RSW H25 H(C[6a]C[6a]2) +RSW H26 H(C[6a]C[6a]2) +RSW H27 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RSW CL RU SINGLE n 2.4 0.02 2.4 0.02 +RSW N2 RU SINGLE n 2.1 0.03 2.1 0.03 +RSW RU C23 SINGLE n 2.21 0.03 2.21 0.03 +RSW RU N19 SINGLE n 2.1 0.03 2.1 0.03 +RSW RU C24 SINGLE n 2.2 0.02 2.2 0.02 +RSW RU C22 SINGLE n 2.21 0.02 2.21 0.02 +RSW RU C25 SINGLE n 2.19 0.02 2.19 0.02 +RSW RU C27 SINGLE n 2.19 0.02 2.19 0.02 +RSW RU C26 SINGLE n 2.19 0.02 2.19 0.02 +RSW C5 C6 DOUBLE y 1.394 0.0120 1.394 0.0120 +RSW C4 C5 SINGLE y 1.383 0.0100 1.383 0.0100 +RSW C6 C7 SINGLE y 1.387 0.0100 1.387 0.0100 +RSW C3 C4 DOUBLE y 1.392 0.0100 1.392 0.0100 +RSW C7 C8 DOUBLE y 1.402 0.0100 1.402 0.0100 +RSW C3 C8 SINGLE y 1.416 0.0120 1.416 0.0120 +RSW N2 C3 SINGLE y 1.409 0.0187 1.409 0.0187 +RSW C8 C9 SINGLE y 1.443 0.0100 1.443 0.0100 +RSW O4 C28 SINGLE n 1.255 0.0175 1.255 0.0175 +RSW O C11 DOUBLE n 1.220 0.0100 1.220 0.0100 +RSW C1 N2 SINGLE y 1.371 0.0100 1.371 0.0100 +RSW C1 C9 DOUBLE y 1.376 0.0100 1.376 0.0100 +RSW C9 C10 SINGLE y 1.398 0.0100 1.398 0.0100 +RSW C10 C11 SINGLE n 1.483 0.0172 1.483 0.0172 +RSW C11 N12 SINGLE n 1.382 0.0147 1.382 0.0147 +RSW C1 C20 SINGLE y 1.426 0.0134 1.426 0.0134 +RSW C10 C14 DOUBLE y 1.401 0.0200 1.401 0.0200 +RSW C23 C24 SINGLE y 1.385 0.0100 1.385 0.0100 +RSW C22 C23 DOUBLE y 1.386 0.0115 1.386 0.0115 +RSW N12 C13 SINGLE n 1.386 0.0106 1.386 0.0106 +RSW C22 C28 SINGLE n 1.507 0.0165 1.507 0.0165 +RSW O3 C28 DOUBLE n 1.255 0.0175 1.255 0.0175 +RSW N19 C20 DOUBLE y 1.360 0.0100 1.360 0.0100 +RSW C15 C20 SINGLE y 1.406 0.0111 1.406 0.0111 +RSW C13 C14 SINGLE n 1.486 0.0129 1.486 0.0129 +RSW C14 C15 SINGLE y 1.426 0.0181 1.426 0.0181 +RSW C18 N19 SINGLE y 1.314 0.0100 1.314 0.0100 +RSW C24 C25 DOUBLE y 1.376 0.0130 1.376 0.0130 +RSW O2 C13 DOUBLE n 1.219 0.0100 1.219 0.0100 +RSW C22 C27 SINGLE y 1.386 0.0115 1.386 0.0115 +RSW C15 C16 DOUBLE y 1.408 0.0100 1.408 0.0100 +RSW C17 C18 DOUBLE y 1.414 0.0146 1.414 0.0146 +RSW C16 C17 SINGLE y 1.375 0.0112 1.375 0.0112 +RSW C17 C21 SINGLE n 1.508 0.0175 1.508 0.0175 +RSW C25 C26 SINGLE y 1.376 0.0151 1.376 0.0151 +RSW C26 C27 DOUBLE y 1.385 0.0100 1.385 0.0100 +RSW C4 H4 SINGLE n 1.085 0.0150 0.936 0.0100 +RSW C5 H5 SINGLE n 1.085 0.0150 0.940 0.0171 +RSW C6 H6 SINGLE n 1.085 0.0150 0.943 0.0167 +RSW C7 H7 SINGLE n 1.085 0.0150 0.935 0.0100 +RSW N12 HN12 SINGLE n 1.013 0.0120 0.881 0.0200 +RSW C16 H16 SINGLE n 1.085 0.0150 0.930 0.0100 +RSW C18 H18 SINGLE n 1.085 0.0150 0.932 0.0100 +RSW C21 H121 SINGLE n 1.092 0.0100 0.972 0.0144 +RSW C21 H221 SINGLE n 1.092 0.0100 0.972 0.0144 +RSW C21 H321 SINGLE n 1.092 0.0100 0.972 0.0144 +RSW C23 H23 SINGLE n 1.085 0.0150 0.942 0.0169 +RSW C24 H24 SINGLE n 1.085 0.0150 0.943 0.0175 +RSW C25 H25 SINGLE n 1.085 0.0150 0.944 0.0170 +RSW C26 H26 SINGLE n 1.085 0.0150 0.943 0.0175 +RSW C27 H27 SINGLE n 1.085 0.0150 0.942 0.0169 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RSW RU N2 C3 127.0355 5.0 +RSW RU N2 C1 127.0355 5.0 +RSW RU N19 C20 121.3785 5.0 +RSW RU N19 C18 121.3785 5.0 +RSW N2 C1 C9 108.793 2.03 +RSW N2 C1 C20 129.570 3.00 +RSW C9 C1 C20 121.638 1.50 +RSW C3 N2 C1 105.929 1.50 +RSW C4 C3 C8 120.738 1.50 +RSW C4 C3 N2 129.280 1.53 +RSW C8 C3 N2 109.982 3.00 +RSW C5 C4 C3 117.887 1.50 +RSW C5 C4 H4 121.224 1.50 +RSW C3 C4 H4 120.889 1.50 +RSW C6 C5 C4 121.589 1.50 +RSW C6 C5 H5 119.265 1.50 +RSW C4 C5 H5 119.147 1.50 +RSW C5 C6 C7 120.913 1.50 +RSW C5 C6 H6 119.430 1.50 +RSW C7 C6 H6 119.656 1.50 +RSW C6 C7 C8 119.038 1.50 +RSW C6 C7 H7 120.520 1.50 +RSW C8 C7 H7 120.443 1.50 +RSW C7 C8 C3 119.836 1.50 +RSW C7 C8 C9 132.543 1.94 +RSW C3 C8 C9 107.621 3.00 +RSW C8 C9 C1 107.675 3.00 +RSW C8 C9 C10 132.204 3.00 +RSW C1 C9 C10 120.121 3.00 +RSW C9 C10 C11 131.668 1.50 +RSW C9 C10 C14 120.445 1.92 +RSW C11 C10 C14 107.887 2.09 +RSW O C11 C10 128.332 1.50 +RSW O C11 N12 125.320 2.97 +RSW C10 C11 N12 106.348 1.50 +RSW C11 N12 C13 111.136 1.50 +RSW C11 N12 HN12 124.685 1.50 +RSW C13 N12 HN12 124.179 3.00 +RSW N12 C13 C14 106.743 1.50 +RSW N12 C13 O2 124.604 1.50 +RSW C14 C13 O2 128.654 1.50 +RSW C10 C14 C13 107.887 2.09 +RSW C10 C14 C15 120.697 3.00 +RSW C13 C14 C15 131.416 1.50 +RSW C20 C15 C14 117.689 1.50 +RSW C20 C15 C16 119.049 2.14 +RSW C14 C15 C16 123.261 1.50 +RSW C15 C16 C17 120.593 2.23 +RSW C15 C16 H16 119.929 1.50 +RSW C17 C16 H16 119.478 1.50 +RSW C18 C17 C16 118.341 1.80 +RSW C18 C17 C21 119.749 1.50 +RSW C16 C17 C21 121.910 1.50 +RSW N19 C18 C17 123.673 1.56 +RSW N19 C18 H18 118.288 1.50 +RSW C17 C18 H18 118.039 1.50 +RSW C20 N19 C18 117.243 1.50 +RSW C1 C20 N19 119.489 1.59 +RSW C1 C20 C15 119.410 1.96 +RSW N19 C20 C15 121.101 1.50 +RSW C17 C21 H121 109.470 1.50 +RSW C17 C21 H221 109.470 1.50 +RSW C17 C21 H321 109.470 1.50 +RSW H121 C21 H221 109.334 1.91 +RSW H121 C21 H321 109.334 1.91 +RSW H221 C21 H321 109.334 1.91 +RSW C23 C22 C28 120.323 1.50 +RSW C23 C22 C27 119.353 1.50 +RSW C28 C22 C27 120.323 1.50 +RSW C24 C23 C22 120.122 1.50 +RSW C24 C23 H23 119.869 1.50 +RSW C22 C23 H23 120.009 1.50 +RSW C23 C24 C25 120.237 1.50 +RSW C23 C24 H24 119.827 1.50 +RSW C25 C24 H24 119.937 1.50 +RSW C24 C25 C26 119.929 1.50 +RSW C24 C25 H25 120.036 1.50 +RSW C26 C25 H25 120.036 1.50 +RSW C25 C26 C27 120.237 1.50 +RSW C25 C26 H26 119.937 1.50 +RSW C27 C26 H26 119.827 1.50 +RSW C22 C27 C26 120.122 1.50 +RSW C22 C27 H27 120.009 1.50 +RSW C26 C27 H27 119.869 1.50 +RSW O4 C28 C22 117.818 1.93 +RSW O4 C28 O3 124.364 2.43 +RSW C22 C28 O3 117.818 1.93 +RSW CL RU N19 85.59 1.99 +RSW CL RU C22 98.4 9.64 +RSW CL RU C27 127.04 16.25 +RSW CL RU N2 85.6 1.9 +RSW CL RU C23 91.99 4.64 +RSW CL RU C24 111.53 13.89 +RSW CL RU C25 145.67 16.2 +RSW CL RU C26 156.5 9.75 +RSW N19 RU C22 115.57 13.8 +RSW N19 RU C27 95.61 5.35 +RSW N19 RU N2 78.7 3.86 +RSW N19 RU C23 149.24 16.01 +RSW N19 RU C24 158.11 11.05 +RSW N19 RU C25 127.52 16.02 +RSW N19 RU C26 100.23 8.94 +RSW C22 RU C27 37.31 0.58 +RSW C22 RU N2 159.21 9.34 +RSW C22 RU C23 37.35 0.58 +RSW C22 RU C24 67.29 0.75 +RSW C22 RU C25 79.92 0.87 +RSW C22 RU C26 67.77 0.69 +RSW C27 RU N2 146.21 16.52 +RSW C27 RU C23 67.38 0.72 +RSW C27 RU C24 79.69 0.87 +RSW C27 RU C25 67.68 0.7 +RSW C27 RU C26 37.68 0.5 +RSW N2 RU C23 130.9 16.18 +RSW N2 RU C24 102.4 9.86 +RSW N2 RU C25 94.7 4.16 +RSW N2 RU C26 112.49 13.26 +RSW C23 RU C24 37.27 0.55 +RSW C23 RU C25 67.63 0.69 +RSW C23 RU C26 80.14 0.8 +RSW C24 RU C25 37.58 0.55 +RSW C24 RU C26 67.78 0.69 +RSW C25 RU C26 37.61 0.49 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +RSW const_0 C5 C6 C7 C8 0.000 0.0 1 +RSW const_1 C6 C7 C8 C3 0.000 0.0 1 +RSW const_2 C7 C8 C9 C1 180.000 0.0 1 +RSW const_3 C11 C10 C9 C8 0.000 0.0 1 +RSW sp2_sp2_1 C9 C10 C11 O 0.000 5.0 1 +RSW const_4 C9 C10 C14 C13 180.000 0.0 1 +RSW sp2_sp2_2 O C11 N12 C13 180.000 5.0 1 +RSW sp2_sp2_3 O2 C13 N12 C11 180.000 5.0 1 +RSW sp2_sp2_4 O2 C13 C14 C10 180.000 5.0 1 +RSW const_5 C10 C14 C15 C20 0.000 0.0 1 +RSW const_6 C20 C15 C16 C17 0.000 0.0 1 +RSW const_7 C14 C15 C20 C1 0.000 0.0 1 +RSW const_8 C15 C16 C17 C21 180.000 0.0 1 +RSW const_9 C21 C17 C18 N19 180.000 0.0 1 +RSW sp2_sp3_1 C18 C17 C21 H121 150.000 20.0 6 +RSW const_10 C17 C18 N19 C20 0.000 0.0 1 +RSW const_11 C1 C20 N19 C18 180.000 0.0 1 +RSW const_12 C28 C22 C23 C24 180.000 0.0 1 +RSW const_13 C28 C22 C27 C26 180.000 0.0 1 +RSW sp2_sp2_5 C23 C22 C28 O4 180.000 5.0 2 +RSW const_14 C22 C23 C24 C25 0.000 0.0 1 +RSW const_15 C23 C24 C25 C26 0.000 0.0 1 +RSW const_16 C24 C25 C26 C27 0.000 0.0 1 +RSW const_17 N2 C1 C9 C8 0.000 0.0 1 +RSW const_18 N2 C1 C20 N19 0.000 0.0 1 +RSW const_19 C9 C1 N2 C3 0.000 0.0 1 +RSW const_20 C25 C26 C27 C22 0.000 0.0 1 +RSW const_21 C4 C3 N2 C1 180.000 0.0 1 +RSW const_22 C4 C3 C8 C7 0.000 0.0 1 +RSW const_23 C8 C3 C4 C5 0.000 0.0 1 +RSW const_24 C3 C4 C5 C6 0.000 0.0 1 +RSW const_25 C4 C5 C6 C7 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +RSW plan-10 RU 0.060 +RSW plan-10 N2 0.060 +RSW plan-10 C3 0.060 +RSW plan-10 C1 0.060 +RSW plan-11 RU 0.060 +RSW plan-11 N19 0.060 +RSW plan-11 C20 0.060 +RSW plan-11 C18 0.060 +RSW plan-1 C3 0.020 +RSW plan-1 C4 0.020 +RSW plan-1 C5 0.020 +RSW plan-1 C6 0.020 +RSW plan-1 C7 0.020 +RSW plan-1 C8 0.020 +RSW plan-1 C9 0.020 +RSW plan-1 H4 0.020 +RSW plan-1 H5 0.020 +RSW plan-1 H6 0.020 +RSW plan-1 H7 0.020 +RSW plan-1 N2 0.020 +RSW plan-2 C1 0.020 +RSW plan-2 C10 0.020 +RSW plan-2 C20 0.020 +RSW plan-2 C3 0.020 +RSW plan-2 C4 0.020 +RSW plan-2 C7 0.020 +RSW plan-2 C8 0.020 +RSW plan-2 C9 0.020 +RSW plan-2 N2 0.020 +RSW plan-3 C1 0.020 +RSW plan-3 C10 0.020 +RSW plan-3 C11 0.020 +RSW plan-3 C13 0.020 +RSW plan-3 C14 0.020 +RSW plan-3 C15 0.020 +RSW plan-3 C16 0.020 +RSW plan-3 C20 0.020 +RSW plan-3 C8 0.020 +RSW plan-3 C9 0.020 +RSW plan-3 N19 0.020 +RSW plan-3 N2 0.020 +RSW plan-4 C1 0.020 +RSW plan-4 C14 0.020 +RSW plan-4 C15 0.020 +RSW plan-4 C16 0.020 +RSW plan-4 C17 0.020 +RSW plan-4 C18 0.020 +RSW plan-4 C20 0.020 +RSW plan-4 C21 0.020 +RSW plan-4 H16 0.020 +RSW plan-4 H18 0.020 +RSW plan-4 N19 0.020 +RSW plan-5 C22 0.020 +RSW plan-5 C23 0.020 +RSW plan-5 C24 0.020 +RSW plan-5 C25 0.020 +RSW plan-5 C26 0.020 +RSW plan-5 C27 0.020 +RSW plan-5 C28 0.020 +RSW plan-5 H23 0.020 +RSW plan-5 H24 0.020 +RSW plan-5 H25 0.020 +RSW plan-5 H26 0.020 +RSW plan-5 H27 0.020 +RSW plan-6 C10 0.020 +RSW plan-6 C11 0.020 +RSW plan-6 N12 0.020 +RSW plan-6 O 0.020 +RSW plan-7 C11 0.020 +RSW plan-7 C13 0.020 +RSW plan-7 HN12 0.020 +RSW plan-7 N12 0.020 +RSW plan-8 C13 0.020 +RSW plan-8 C14 0.020 +RSW plan-8 N12 0.020 +RSW plan-8 O2 0.020 +RSW plan-9 C22 0.020 +RSW plan-9 C28 0.020 +RSW plan-9 O3 0.020 +RSW plan-9 O4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RSW ring-1 C3 YES +RSW ring-1 C4 YES +RSW ring-1 C5 YES +RSW ring-1 C6 YES +RSW ring-1 C7 YES +RSW ring-1 C8 YES +RSW ring-2 C1 YES +RSW ring-2 N2 YES +RSW ring-2 C3 YES +RSW ring-2 C8 YES +RSW ring-2 C9 YES +RSW ring-3 C1 YES +RSW ring-3 C9 YES +RSW ring-3 C10 YES +RSW ring-3 C14 YES +RSW ring-3 C15 YES +RSW ring-3 C20 YES +RSW ring-4 C10 NO +RSW ring-4 C11 NO +RSW ring-4 N12 NO +RSW ring-4 C13 NO +RSW ring-4 C14 NO +RSW ring-5 C15 YES +RSW ring-5 C16 YES +RSW ring-5 C17 YES +RSW ring-5 C18 YES +RSW ring-5 N19 YES +RSW ring-5 C20 YES +RSW ring-6 C22 YES +RSW ring-6 C23 YES +RSW ring-6 C24 YES +RSW ring-6 C25 YES +RSW ring-6 C26 YES +RSW ring-6 C27 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RSW acedrg 311 'dictionary generator' +RSW 'acedrg_database' 12 'data source' +RSW rdkit 2019.09.1 'Chemoinformatics tool' +RSW servalcat 0.4.93 'optimization tool' +RSW metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RTA.cif b/r/RTA.cif index a0ed3f571..d6e24446a 100644 --- a/r/RTA.cif +++ b/r/RTA.cif @@ -7,91 +7,92 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RTA RTA '. ' NON-POLYMER 73 31 . +RTA RTA "(2,2':6',2''-TERPYRIDINE)-(2,2''-BIPYRIDINE) RUTHENIUM (II)" NON-POLYMER 72 30 . data_comp_RTA loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RTA H312 H H 0.000 17.396 7.678 20.064 -RTA C31 C CH2 0.000 16.626 8.307 19.612 -RTA H311 H H 0.000 15.991 7.696 18.967 -RTA C27 C CH1 0.000 17.321 9.119 18.735 -RTA H227 H H 0.000 16.451 9.141 18.064 -RTA C16 C CH1 0.000 18.171 8.617 17.618 -RTA H116 H H 0.000 17.301 8.637 16.947 -RTA C15 C CH2 0.000 18.388 7.272 17.296 -RTA H151 H H 0.000 17.400 6.847 17.108 -RTA H152 H H 0.000 18.815 6.816 18.191 -RTA C14 C CH2 0.000 19.233 7.018 16.185 -RTA H141 H H 0.000 18.606 6.418 15.522 -RTA H142 H H 0.000 20.022 6.390 16.605 -RTA C13 C CH2 0.000 19.805 8.065 15.464 -RTA H132 H H 0.000 19.461 7.917 14.438 -RTA H131 H H 0.000 20.881 7.884 15.516 -RTA N3 N N 0.000 18.733 9.586 16.919 -RTA C30 C CH2 0.000 15.856 8.884 20.608 -RTA H301 H H 0.000 16.251 8.454 21.531 -RTA H302 H H 0.000 14.852 8.494 20.427 -RTA C29 C CH2 0.000 15.802 10.271 20.726 -RTA H291 H H 0.000 16.153 10.474 21.740 -RTA H292 H H 0.000 14.739 10.511 20.656 -RTA C28 C CH2 0.000 16.501 11.035 19.840 -RTA H281 H H 0.000 17.127 11.646 20.494 -RTA H282 H H 0.000 15.722 11.659 19.397 -RTA N6 N N 0.000 17.278 10.485 18.838 -RTA RU RU RU 2.000 18.266 11.437 17.371 -RTA N5 N N 0.000 19.562 11.770 15.864 -RTA C23 C CH2 0.000 19.972 12.959 15.356 -RTA H231 H H 0.000 20.443 13.434 16.219 -RTA H232 H H 0.000 19.027 13.460 15.137 -RTA C24 C CH2 0.000 20.827 13.057 14.240 -RTA H241 H H 0.000 21.685 13.631 14.596 -RTA H242 H H 0.000 20.269 13.651 13.513 -RTA C25 C CH2 0.000 21.264 11.897 13.647 -RTA H251 H H 0.000 22.352 11.973 13.696 -RTA H252 H H 0.000 20.939 11.996 12.609 -RTA C26 C CH2 0.000 20.864 10.671 14.141 -RTA H261 H H 0.000 21.804 10.161 14.364 -RTA H262 H H 0.000 20.384 10.190 13.286 -RTA C22 C CH1 0.000 20.011 10.600 15.262 -RTA H222 H H 0.000 20.884 10.589 15.929 -RTA C12 C CH1 0.000 19.535 9.362 15.860 -RTA H112 H H 0.000 20.410 9.344 16.524 -RTA N4 N N 0.000 17.787 13.333 17.875 -RTA C21 C CH1 0.000 18.691 13.826 18.832 -RTA H221 H H 0.000 19.303 14.264 18.031 -RTA C20 C CH2 0.000 18.481 15.120 19.381 -RTA H201 H H 0.000 19.411 15.646 19.154 -RTA H202 H H 0.000 18.423 14.933 20.455 -RTA C19 C CH2 0.000 17.409 15.890 18.989 -RTA H191 H H 0.000 17.860 16.811 18.614 -RTA H192 H H 0.000 16.872 16.100 19.917 -RTA C18 C CH2 0.000 16.541 15.397 18.062 -RTA H181 H H 0.000 16.555 16.141 17.263 -RTA H182 H H 0.000 15.572 15.423 18.565 -RTA C17 C CH2 0.000 16.756 14.110 17.514 -RTA H172 H H 0.000 16.811 14.316 16.443 -RTA H171 H H 0.000 15.817 13.598 17.737 -RTA C11 C CH1 0.000 19.815 12.942 19.210 -RTA H111 H H 0.000 19.207 12.514 20.019 -RTA N2 N N 0.000 19.822 11.729 18.572 -RTA C10 C C1 0.000 20.834 13.242 20.134 -RTA H101 H H 0.000 20.845 14.188 20.648 -RTA C9 C C1 0.000 21.816 12.308 20.370 -RTA H91 H H 0.000 22.603 12.519 21.074 -RTA C8 C CH2 0.000 21.790 11.083 19.694 -RTA H81 H H 0.000 21.774 10.335 20.489 -RTA H82 H H 0.000 22.749 11.040 19.174 -RTA C7 C CH2 0.000 20.784 10.833 18.814 -RTA H72 H H 0.000 20.339 9.916 19.205 -RTA H71 H H 0.000 21.318 10.611 17.888 +RTA RU RU RU RU 5.00 18.339 11.257 17.377 +RTA N2 N2 N NRD6 -1 20.005 11.798 18.717 +RTA N3 N3 N NRD6 -1 18.826 9.457 17.055 +RTA N4 N4 N NRD6 -1 17.866 13.306 17.984 +RTA N5 N5 N NRD6 -1 19.431 11.597 15.618 +RTA N6 N6 N NRD6 -1 17.229 10.407 18.838 +RTA C7 C7 C CH2 0 20.803 10.731 19.357 +RTA C8 C8 C CH2 0 22.117 11.280 19.880 +RTA C9 C9 C CR16 0 22.050 12.687 20.336 +RTA C10 C10 C CR16 0 20.995 13.476 20.191 +RTA C11 C11 C CH1 0 19.716 12.991 19.572 +RTA C12 C12 C CH1 0 19.857 9.136 15.991 +RTA C13 C13 C CH2 0 19.387 8.072 15.002 +RTA C14 C14 C CH2 0 18.692 6.847 15.643 +RTA C15 C15 C CH2 0 17.890 7.163 16.929 +RTA C16 C16 C CH1 0 17.575 8.635 17.162 +RTA C17 C17 C CH2 0 16.864 14.110 17.230 +RTA C18 C18 C CH2 0 16.245 15.200 18.066 +RTA C19 C19 C CH2 0 17.290 16.020 18.816 +RTA C20 C20 C CH2 0 18.262 15.131 19.621 +RTA C21 C21 C CH1 0 18.903 14.035 18.779 +RTA C22 C22 C CH1 0 20.429 10.493 15.439 +RTA C23 C23 C CH2 0 19.912 12.974 15.291 +RTA C24 C24 C CH2 0 20.489 13.066 13.903 +RTA C25 C25 C CH2 0 21.496 11.957 13.621 +RTA C26 C26 C CH2 0 20.949 10.564 14.005 +RTA C27 C27 C CH1 0 16.785 9.033 18.454 +RTA C28 C28 C CH2 0 16.433 11.094 19.897 +RTA C29 C29 C CH2 0 16.357 10.269 21.155 +RTA C30 C30 C CH2 0 16.000 8.811 20.883 +RTA C31 C31 C CH2 0 16.828 8.194 19.727 +RTA H71 H71 H H 0 20.980 10.031 18.702 +RTA H72 H72 H H 0 20.292 10.335 20.091 +RTA H81 H81 H H 0 22.796 11.218 19.180 +RTA H82 H82 H H 0 22.421 10.732 20.630 +RTA H91 H91 H H 0 22.808 13.061 20.763 +RTA H101 H101 H H 0 21.060 14.371 20.497 +RTA H111 H111 H H 0 19.152 12.674 20.323 +RTA H112 H112 H H 0 20.584 8.718 16.512 +RTA H131 H131 H H 0 20.168 7.752 14.496 +RTA H132 H132 H H 0 18.768 8.487 14.360 +RTA H141 H141 H H 0 19.382 6.171 15.859 +RTA H142 H142 H H 0 18.081 6.445 14.977 +RTA H151 H151 H H 0 18.402 6.826 17.699 +RTA H152 H152 H H 0 17.040 6.667 16.900 +RTA H116 H116 H H 0 17.019 8.932 16.400 +RTA H171 H171 H H 0 16.179 13.519 16.918 +RTA H172 H172 H H 0 17.293 14.496 16.467 +RTA H181 H181 H H 0 15.643 14.801 18.690 +RTA H182 H182 H H 0 15.741 15.774 17.492 +RTA H191 H191 H H 0 16.837 16.636 19.431 +RTA H192 H192 H H 0 17.803 16.560 18.175 +RTA H201 H201 H H 0 17.773 14.718 20.369 +RTA H202 H202 H H 0 18.974 15.695 20.002 +RTA H221 H221 H H 0 19.505 14.466 18.125 +RTA H222 H222 H H 0 21.185 10.736 16.029 +RTA H231 H231 H H 0 20.572 13.236 15.933 +RTA H232 H232 H H 0 19.174 13.577 15.366 +RTA H241 H241 H H 0 20.914 13.916 13.805 +RTA H242 H242 H H 0 19.774 13.017 13.272 +RTA H251 H251 H H 0 22.322 12.129 14.123 +RTA H252 H252 H H 0 21.721 11.959 12.665 +RTA H261 H261 H H 0 20.219 10.333 13.388 +RTA H262 H262 H H 0 21.662 9.894 13.894 +RTA H227 H227 H H 0 15.834 9.117 18.192 +RTA H281 H281 H H 0 15.549 11.261 19.568 +RTA H282 H282 H H 0 16.838 11.937 20.094 +RTA H291 H291 H H 0 15.700 10.655 21.731 +RTA H292 H292 H H 0 17.201 10.313 21.598 +RTA H301 H301 H H 0 15.045 8.748 20.661 +RTA H302 H302 H H 0 16.151 8.285 21.698 +RTA H311 H311 H H 0 17.765 8.099 20.013 +RTA H312 H312 H H 0 16.479 7.295 19.531 loop_ _chem_comp_tree.comp_id @@ -99,177 +100,255 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -RTA H312 n/a C31 START -RTA C31 H312 C30 . -RTA H311 C31 . . -RTA C27 C31 C16 . -RTA H227 C27 . . -RTA C16 C27 N3 . -RTA H116 C16 . . -RTA C15 C16 C14 . -RTA H151 C15 . . -RTA H152 C15 . . -RTA C14 C15 C13 . -RTA H141 C14 . . -RTA H142 C14 . . -RTA C13 C14 H131 . -RTA H132 C13 . . -RTA H131 C13 . . -RTA N3 C16 . . -RTA C30 C31 C29 . -RTA H301 C30 . . -RTA H302 C30 . . -RTA C29 C30 C28 . -RTA H291 C29 . . -RTA H292 C29 . . -RTA C28 C29 N6 . -RTA H281 C28 . . -RTA H282 C28 . . -RTA N6 C28 RU . -RTA RU N6 N4 . -RTA N5 RU C23 . -RTA C23 N5 C24 . -RTA H231 C23 . . -RTA H232 C23 . . -RTA C24 C23 C25 . -RTA H241 C24 . . -RTA H242 C24 . . -RTA C25 C24 C26 . -RTA H251 C25 . . -RTA H252 C25 . . -RTA C26 C25 C22 . -RTA H261 C26 . . -RTA H262 C26 . . -RTA C22 C26 C12 . -RTA H222 C22 . . -RTA C12 C22 H112 . -RTA H112 C12 . . -RTA N4 RU C21 . -RTA C21 N4 C11 . -RTA H221 C21 . . -RTA C20 C21 C19 . -RTA H201 C20 . . -RTA H202 C20 . . -RTA C19 C20 C18 . -RTA H191 C19 . . -RTA H192 C19 . . -RTA C18 C19 C17 . -RTA H181 C18 . . -RTA H182 C18 . . -RTA C17 C18 H171 . -RTA H172 C17 . . -RTA H171 C17 . . -RTA C11 C21 C10 . -RTA H111 C11 . . -RTA N2 C11 . . -RTA C10 C11 C9 . -RTA H101 C10 . . -RTA C9 C10 C8 . -RTA H91 C9 . . -RTA C8 C9 C7 . -RTA H81 C8 . . -RTA H82 C8 . . -RTA C7 C8 H71 . -RTA H72 C7 . . -RTA H71 C7 . END -RTA RU N2 . ADD -RTA RU N3 . ADD -RTA N2 C7 . ADD -RTA N3 C12 . ADD -RTA N4 C17 . ADD -RTA N5 C22 . ADD -RTA N6 C27 . ADD -RTA C12 C13 . ADD +RTA H312 n/a C31 START +RTA C31 H312 C30 . +RTA H311 C31 . . +RTA C27 C31 C16 . +RTA H227 C27 . . +RTA C16 C27 N3 . +RTA H116 C16 . . +RTA C15 C16 C14 . +RTA H151 C15 . . +RTA H152 C15 . . +RTA C14 C15 C13 . +RTA H141 C14 . . +RTA H142 C14 . . +RTA C13 C14 H131 . +RTA H132 C13 . . +RTA H131 C13 . . +RTA N3 C16 . . +RTA C30 C31 C29 . +RTA H301 C30 . . +RTA H302 C30 . . +RTA C29 C30 C28 . +RTA H291 C29 . . +RTA H292 C29 . . +RTA C28 C29 N6 . +RTA H281 C28 . . +RTA H282 C28 . . +RTA N6 C28 RU . +RTA RU N6 N4 . +RTA N5 RU C23 . +RTA C23 N5 C24 . +RTA H231 C23 . . +RTA H232 C23 . . +RTA C24 C23 C25 . +RTA H241 C24 . . +RTA H242 C24 . . +RTA C25 C24 C26 . +RTA H251 C25 . . +RTA H252 C25 . . +RTA C26 C25 C22 . +RTA H261 C26 . . +RTA H262 C26 . . +RTA C22 C26 C12 . +RTA H222 C22 . . +RTA C12 C22 H112 . +RTA H112 C12 . . +RTA N4 RU C21 . +RTA C21 N4 C11 . +RTA H221 C21 . . +RTA C20 C21 C19 . +RTA H201 C20 . . +RTA H202 C20 . . +RTA C19 C20 C18 . +RTA H191 C19 . . +RTA H192 C19 . . +RTA C18 C19 C17 . +RTA H181 C18 . . +RTA H182 C18 . . +RTA C17 C18 H171 . +RTA H172 C17 . . +RTA H171 C17 . . +RTA C11 C21 C10 . +RTA H111 C11 . . +RTA N2 C11 . . +RTA C10 C11 C9 . +RTA H101 C10 . . +RTA C9 C10 C8 . +RTA H91 C9 . . +RTA C8 C9 C7 . +RTA H81 C8 . . +RTA H82 C8 . . +RTA C7 C8 H71 . +RTA H72 C7 . . +RTA H71 C7 . END +RTA RU N2 . ADD +RTA RU N3 . ADD +RTA N2 C7 . ADD +RTA N3 C12 . ADD +RTA N4 C17 . ADD +RTA N5 C22 . ADD +RTA N6 C27 . ADD +RTA C12 C13 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RTA N2 N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>} +RTA N3 N[6](C[6]C[6]2H)2{2|N<2>,3|C<4>,6|H<1>} +RTA N4 N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,5|H<1>} +RTA N5 N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} +RTA N6 N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} +RTA C7 C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +RTA C8 C[6](C[6]N[6]HH)(C[6]C[6]H)(H)2{1|C<4>,1|H<1>} +RTA C9 C[6](C[6]C[6]HH)(C[6]C[6]H)(H){1|C<4>,1|N<2>,3|H<1>} +RTA C10 C[6](C[6]C[6]N[6]H)(C[6]C[6]H)(H){1|N<2>,2|C<4>,3|H<1>} +RTA C11 C[6](C[6]C[6]N[6]H)(C[6]C[6]H)(N[6]C[6])(H){3|C<4>,5|H<1>} +RTA C12 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){4|C<4>,5|H<1>} +RTA C13 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} +RTA C14 C[6](C[6]C[6]HH)2(H)2{1|N<2>,2|C<4>,2|H<1>} +RTA C15 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} +RTA C16 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){4|C<4>,5|H<1>} +RTA C17 C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +RTA C18 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +RTA C19 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +RTA C20 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,3|H<1>} +RTA C21 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){1|C<3>,2|C<4>,5|H<1>} +RTA C22 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} +RTA C23 C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +RTA C24 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +RTA C25 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +RTA C26 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} +RTA C27 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} +RTA C28 C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +RTA C29 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +RTA C30 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +RTA C31 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} +RTA H71 H(C[6]C[6]N[6]H) +RTA H72 H(C[6]C[6]N[6]H) +RTA H81 H(C[6]C[6]2H) +RTA H82 H(C[6]C[6]2H) +RTA H91 H(C[6]C[6]2) +RTA H101 H(C[6]C[6]2) +RTA H111 H(C[6]C[6]2N[6]) +RTA H112 H(C[6]C[6]2N[6]) +RTA H131 H(C[6]C[6]2H) +RTA H132 H(C[6]C[6]2H) +RTA H141 H(C[6]C[6]2H) +RTA H142 H(C[6]C[6]2H) +RTA H151 H(C[6]C[6]2H) +RTA H152 H(C[6]C[6]2H) +RTA H116 H(C[6]C[6]2N[6]) +RTA H171 H(C[6]C[6]N[6]H) +RTA H172 H(C[6]C[6]N[6]H) +RTA H181 H(C[6]C[6]2H) +RTA H182 H(C[6]C[6]2H) +RTA H191 H(C[6]C[6]2H) +RTA H192 H(C[6]C[6]2H) +RTA H201 H(C[6]C[6]2H) +RTA H202 H(C[6]C[6]2H) +RTA H221 H(C[6]C[6]2N[6]) +RTA H222 H(C[6]C[6]2N[6]) +RTA H231 H(C[6]C[6]N[6]H) +RTA H232 H(C[6]C[6]N[6]H) +RTA H241 H(C[6]C[6]2H) +RTA H242 H(C[6]C[6]2H) +RTA H251 H(C[6]C[6]2H) +RTA H252 H(C[6]C[6]2H) +RTA H261 H(C[6]C[6]2H) +RTA H262 H(C[6]C[6]2H) +RTA H227 H(C[6]C[6]2N[6]) +RTA H281 H(C[6]C[6]N[6]H) +RTA H282 H(C[6]C[6]N[6]H) +RTA H291 H(C[6]C[6]2H) +RTA H292 H(C[6]C[6]2H) +RTA H301 H(C[6]C[6]2H) +RTA H302 H(C[6]C[6]2H) +RTA H311 H(C[6]C[6]2H) +RTA H312 H(C[6]C[6]2H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RTA RU N2 single 1.987 0.020 1.987 0.020 -RTA RU N3 single 1.962 0.020 1.962 0.020 -RTA N4 RU single 2.019 0.020 2.019 0.020 -RTA N5 RU single 2.015 0.020 2.015 0.020 -RTA RU N6 single 2.009 0.020 2.009 0.020 -RTA N2 C7 single 1.455 0.020 1.455 0.020 -RTA N2 C11 single 1.455 0.020 1.455 0.020 -RTA N3 C12 single 1.455 0.020 1.455 0.020 -RTA N3 C16 single 1.455 0.020 1.455 0.020 -RTA N4 C17 single 1.455 0.020 1.455 0.020 -RTA C21 N4 single 1.455 0.020 1.455 0.020 -RTA N5 C22 single 1.455 0.020 1.455 0.020 -RTA C23 N5 single 1.455 0.020 1.455 0.020 -RTA N6 C27 single 1.455 0.020 1.455 0.020 -RTA N6 C28 single 1.455 0.020 1.455 0.020 -RTA C7 C8 single 1.524 0.020 1.524 0.020 -RTA H71 C7 single 1.089 0.010 0.989 0.005 -RTA H72 C7 single 1.089 0.010 0.989 0.005 -RTA C8 C9 single 1.510 0.020 1.510 0.020 -RTA H81 C8 single 1.089 0.010 0.989 0.005 -RTA H82 C8 single 1.089 0.010 0.989 0.005 -RTA C9 C10 double 1.330 0.020 1.330 0.020 -RTA H91 C9 single 1.082 0.013 0.975 0.010 -RTA C10 C11 single 1.510 0.020 1.510 0.020 -RTA H101 C10 single 1.082 0.013 0.975 0.010 -RTA C11 C21 single 1.524 0.020 1.524 0.020 -RTA H111 C11 single 1.089 0.010 0.989 0.005 -RTA C12 C13 single 1.524 0.020 1.524 0.020 -RTA C12 C22 single 1.524 0.020 1.524 0.020 -RTA H112 C12 single 1.089 0.010 0.989 0.005 -RTA C13 C14 single 1.524 0.020 1.524 0.020 -RTA H131 C13 single 1.089 0.010 0.989 0.005 -RTA H132 C13 single 1.089 0.010 0.989 0.005 -RTA C14 C15 single 1.524 0.020 1.524 0.020 -RTA H141 C14 single 1.089 0.010 0.989 0.005 -RTA H142 C14 single 1.089 0.010 0.989 0.005 -RTA C15 C16 single 1.524 0.020 1.524 0.020 -RTA H151 C15 single 1.089 0.010 0.989 0.005 -RTA H152 C15 single 1.089 0.010 0.989 0.005 -RTA C16 C27 single 1.524 0.020 1.524 0.020 -RTA H116 C16 single 1.089 0.010 0.989 0.005 -RTA C17 C18 single 1.524 0.020 1.524 0.020 -RTA H171 C17 single 1.089 0.010 0.989 0.005 -RTA H172 C17 single 1.089 0.010 0.989 0.005 -RTA C18 C19 single 1.524 0.020 1.524 0.020 -RTA H181 C18 single 1.089 0.010 0.989 0.005 -RTA H182 C18 single 1.089 0.010 0.989 0.005 -RTA C19 C20 single 1.524 0.020 1.524 0.020 -RTA H191 C19 single 1.089 0.010 0.989 0.005 -RTA H192 C19 single 1.089 0.010 0.989 0.005 -RTA C20 C21 single 1.524 0.020 1.524 0.020 -RTA H201 C20 single 1.089 0.010 0.989 0.005 -RTA H202 C20 single 1.089 0.010 0.989 0.005 -RTA H221 C21 single 1.089 0.010 0.989 0.005 -RTA C22 C26 single 1.524 0.020 1.524 0.020 -RTA H222 C22 single 1.089 0.010 0.989 0.005 -RTA C24 C23 single 1.524 0.020 1.524 0.020 -RTA H231 C23 single 1.089 0.010 0.989 0.005 -RTA H232 C23 single 1.089 0.010 0.989 0.005 -RTA C25 C24 single 1.524 0.020 1.524 0.020 -RTA H241 C24 single 1.089 0.010 0.989 0.005 -RTA H242 C24 single 1.089 0.010 0.989 0.005 -RTA C26 C25 single 1.524 0.020 1.524 0.020 -RTA H251 C25 single 1.089 0.010 0.989 0.005 -RTA H252 C25 single 1.089 0.010 0.989 0.005 -RTA H261 C26 single 1.089 0.010 0.989 0.005 -RTA H262 C26 single 1.089 0.010 0.989 0.005 -RTA C27 C31 single 1.524 0.020 1.524 0.020 -RTA H227 C27 single 1.089 0.010 0.989 0.005 -RTA C28 C29 single 1.524 0.020 1.524 0.020 -RTA H281 C28 single 1.089 0.010 0.989 0.005 -RTA H282 C28 single 1.089 0.010 0.989 0.005 -RTA C29 C30 single 1.524 0.020 1.524 0.020 -RTA H291 C29 single 1.089 0.010 0.989 0.005 -RTA H292 C29 single 1.089 0.010 0.989 0.005 -RTA C30 C31 single 1.524 0.020 1.524 0.020 -RTA H301 C30 single 1.089 0.010 0.989 0.005 -RTA H302 C30 single 1.089 0.010 0.989 0.005 -RTA H311 C31 single 1.089 0.010 0.989 0.005 -RTA C31 H312 single 1.089 0.010 0.989 0.005 +RTA RU N2 SINGLE n 2.1 0.12 2.1 0.12 +RTA RU N3 SINGLE n 2.1 0.12 2.1 0.12 +RTA RU N4 SINGLE n 2.1 0.12 2.1 0.12 +RTA RU N5 SINGLE n 2.1 0.12 2.1 0.12 +RTA RU N6 SINGLE n 2.1 0.12 2.1 0.12 +RTA N2 C7 SINGLE n 1.447 0.0200 1.447 0.0200 +RTA N2 C11 SINGLE n 1.467 0.0200 1.467 0.0200 +RTA N3 C12 SINGLE n 1.467 0.0200 1.467 0.0200 +RTA N3 C16 SINGLE n 1.467 0.0200 1.467 0.0200 +RTA N4 C17 SINGLE n 1.463 0.0200 1.463 0.0200 +RTA N4 C21 SINGLE n 1.467 0.0200 1.467 0.0200 +RTA N5 C22 SINGLE n 1.467 0.0200 1.467 0.0200 +RTA N5 C23 SINGLE n 1.463 0.0200 1.463 0.0200 +RTA N6 C27 SINGLE n 1.467 0.0200 1.467 0.0200 +RTA N6 C28 SINGLE n 1.463 0.0200 1.463 0.0200 +RTA C7 C8 SINGLE n 1.507 0.0128 1.507 0.0128 +RTA C8 C9 SINGLE n 1.457 0.0200 1.457 0.0200 +RTA C9 C10 DOUBLE n 1.321 0.0100 1.321 0.0100 +RTA C10 C11 SINGLE n 1.495 0.0100 1.495 0.0100 +RTA C11 C21 SINGLE n 1.532 0.0131 1.532 0.0131 +RTA C12 C13 SINGLE n 1.513 0.0111 1.513 0.0111 +RTA C12 C22 SINGLE n 1.536 0.0170 1.536 0.0170 +RTA C13 C14 SINGLE n 1.524 0.0198 1.524 0.0198 +RTA C14 C15 SINGLE n 1.524 0.0198 1.524 0.0198 +RTA C15 C16 SINGLE n 1.513 0.0111 1.513 0.0111 +RTA C16 C27 SINGLE n 1.536 0.0170 1.536 0.0170 +RTA C17 C18 SINGLE n 1.501 0.0100 1.501 0.0100 +RTA C18 C19 SINGLE n 1.518 0.0119 1.518 0.0119 +RTA C19 C20 SINGLE n 1.524 0.0198 1.524 0.0198 +RTA C20 C21 SINGLE n 1.513 0.0111 1.513 0.0111 +RTA C22 C26 SINGLE n 1.513 0.0111 1.513 0.0111 +RTA C23 C24 SINGLE n 1.501 0.0100 1.501 0.0100 +RTA C24 C25 SINGLE n 1.518 0.0119 1.518 0.0119 +RTA C25 C26 SINGLE n 1.524 0.0198 1.524 0.0198 +RTA C27 C31 SINGLE n 1.513 0.0111 1.513 0.0111 +RTA C28 C29 SINGLE n 1.501 0.0100 1.501 0.0100 +RTA C29 C30 SINGLE n 1.518 0.0119 1.518 0.0119 +RTA C30 C31 SINGLE n 1.524 0.0198 1.524 0.0198 +RTA C7 H71 SINGLE n 1.092 0.0100 0.977 0.0200 +RTA C7 H72 SINGLE n 1.092 0.0100 0.977 0.0200 +RTA C8 H81 SINGLE n 1.092 0.0100 0.977 0.0200 +RTA C8 H82 SINGLE n 1.092 0.0100 0.977 0.0200 +RTA C9 H91 SINGLE n 1.085 0.0150 0.947 0.0200 +RTA C10 H101 SINGLE n 1.085 0.0150 0.948 0.0129 +RTA C11 H111 SINGLE n 1.092 0.0100 0.988 0.0200 +RTA C12 H112 SINGLE n 1.092 0.0100 0.987 0.0177 +RTA C13 H131 SINGLE n 1.092 0.0100 0.984 0.0100 +RTA C13 H132 SINGLE n 1.092 0.0100 0.984 0.0100 +RTA C14 H141 SINGLE n 1.092 0.0100 0.990 0.0100 +RTA C14 H142 SINGLE n 1.092 0.0100 0.990 0.0100 +RTA C15 H151 SINGLE n 1.092 0.0100 0.984 0.0100 +RTA C15 H152 SINGLE n 1.092 0.0100 0.984 0.0100 +RTA C16 H116 SINGLE n 1.092 0.0100 0.987 0.0177 +RTA C17 H171 SINGLE n 1.092 0.0100 0.957 0.0111 +RTA C17 H172 SINGLE n 1.092 0.0100 0.957 0.0111 +RTA C18 H181 SINGLE n 1.092 0.0100 0.955 0.0164 +RTA C18 H182 SINGLE n 1.092 0.0100 0.955 0.0164 +RTA C19 H191 SINGLE n 1.092 0.0100 0.982 0.0118 +RTA C19 H192 SINGLE n 1.092 0.0100 0.982 0.0118 +RTA C20 H201 SINGLE n 1.092 0.0100 0.984 0.0100 +RTA C20 H202 SINGLE n 1.092 0.0100 0.984 0.0100 +RTA C21 H221 SINGLE n 1.092 0.0100 0.987 0.0177 +RTA C22 H222 SINGLE n 1.092 0.0100 0.987 0.0177 +RTA C23 H231 SINGLE n 1.092 0.0100 0.957 0.0111 +RTA C23 H232 SINGLE n 1.092 0.0100 0.957 0.0111 +RTA C24 H241 SINGLE n 1.092 0.0100 0.955 0.0164 +RTA C24 H242 SINGLE n 1.092 0.0100 0.955 0.0164 +RTA C25 H251 SINGLE n 1.092 0.0100 0.982 0.0118 +RTA C25 H252 SINGLE n 1.092 0.0100 0.982 0.0118 +RTA C26 H261 SINGLE n 1.092 0.0100 0.984 0.0100 +RTA C26 H262 SINGLE n 1.092 0.0100 0.984 0.0100 +RTA C27 H227 SINGLE n 1.092 0.0100 0.987 0.0177 +RTA C28 H281 SINGLE n 1.092 0.0100 0.957 0.0111 +RTA C28 H282 SINGLE n 1.092 0.0100 0.957 0.0111 +RTA C29 H291 SINGLE n 1.092 0.0100 0.955 0.0164 +RTA C29 H292 SINGLE n 1.092 0.0100 0.955 0.0164 +RTA C30 H301 SINGLE n 1.092 0.0100 0.982 0.0118 +RTA C30 H302 SINGLE n 1.092 0.0100 0.982 0.0118 +RTA C31 H311 SINGLE n 1.092 0.0100 0.984 0.0100 +RTA C31 H312 SINGLE n 1.092 0.0100 0.984 0.0100 loop_ _chem_comp_angle.comp_id @@ -278,175 +357,175 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RTA H312 C31 H311 107.900 3.000 -RTA H312 C31 C27 109.470 3.000 -RTA H312 C31 C30 109.470 3.000 -RTA H311 C31 C27 109.470 3.000 -RTA H311 C31 C30 109.470 3.000 -RTA C27 C31 C30 111.000 3.000 -RTA C31 C27 H227 108.340 3.000 -RTA C31 C27 C16 111.000 3.000 -RTA C31 C27 N6 105.000 3.000 -RTA H227 C27 C16 108.340 3.000 -RTA H227 C27 N6 109.470 3.000 -RTA C16 C27 N6 105.000 3.000 -RTA C27 C16 H116 108.340 3.000 -RTA C27 C16 C15 111.000 3.000 -RTA C27 C16 N3 105.000 3.000 -RTA H116 C16 C15 108.340 3.000 -RTA H116 C16 N3 109.470 3.000 -RTA C15 C16 N3 105.000 3.000 -RTA C16 C15 H151 109.470 3.000 -RTA C16 C15 H152 109.470 3.000 -RTA C16 C15 C14 111.000 3.000 -RTA H151 C15 H152 107.900 3.000 -RTA H151 C15 C14 109.470 3.000 -RTA H152 C15 C14 109.470 3.000 -RTA C15 C14 H141 109.470 3.000 -RTA C15 C14 H142 109.470 3.000 -RTA C15 C14 C13 111.000 3.000 -RTA H141 C14 H142 107.900 3.000 -RTA H141 C14 C13 109.470 3.000 -RTA H142 C14 C13 109.470 3.000 -RTA C14 C13 H132 109.470 3.000 -RTA C14 C13 H131 109.470 3.000 -RTA C14 C13 C12 111.000 3.000 -RTA H132 C13 H131 107.900 3.000 -RTA H132 C13 C12 109.470 3.000 -RTA H131 C13 C12 109.470 3.000 -RTA C16 N3 RU 120.000 3.000 -RTA C16 N3 C12 120.000 3.000 -RTA RU N3 C12 120.000 3.000 -RTA C31 C30 H301 109.470 3.000 -RTA C31 C30 H302 109.470 3.000 -RTA C31 C30 C29 111.000 3.000 -RTA H301 C30 H302 107.900 3.000 -RTA H301 C30 C29 109.470 3.000 -RTA H302 C30 C29 109.470 3.000 -RTA C30 C29 H291 109.470 3.000 -RTA C30 C29 H292 109.470 3.000 -RTA C30 C29 C28 111.000 3.000 -RTA H291 C29 H292 107.900 3.000 -RTA H291 C29 C28 109.470 3.000 -RTA H292 C29 C28 109.470 3.000 -RTA C29 C28 H281 109.470 3.000 -RTA C29 C28 H282 109.470 3.000 -RTA C29 C28 N6 105.000 3.000 -RTA H281 C28 H282 107.900 3.000 -RTA H281 C28 N6 109.470 3.000 -RTA H282 C28 N6 109.470 3.000 -RTA C28 N6 RU 120.000 3.000 -RTA C28 N6 C27 112.000 3.000 -RTA RU N6 C27 120.000 3.000 -RTA N6 RU N5 160.180 3.000 -RTA N6 RU N4 98.397 3.000 -RTA N6 RU N2 90.767 3.000 -RTA N6 RU N3 80.687 3.000 -RTA N5 RU N4 100.604 3.000 -RTA N2 RU N3 95.250 3.000 -RTA N5 RU N2 85.648 3.000 -RTA N4 RU N2 84.084 3.000 -RTA N5 RU N3 80.243 3.000 -RTA N4 RU N3 178.869 3.000 -RTA RU N5 C23 120.000 3.000 -RTA RU N5 C22 120.000 3.000 -RTA C23 N5 C22 112.000 3.000 -RTA N5 C23 H231 109.470 3.000 -RTA N5 C23 H232 109.470 3.000 -RTA N5 C23 C24 105.000 3.000 -RTA H231 C23 H232 107.900 3.000 -RTA H231 C23 C24 109.470 3.000 -RTA H232 C23 C24 109.470 3.000 -RTA C23 C24 H241 109.470 3.000 -RTA C23 C24 H242 109.470 3.000 -RTA C23 C24 C25 111.000 3.000 -RTA H241 C24 H242 107.900 3.000 -RTA H241 C24 C25 109.470 3.000 -RTA H242 C24 C25 109.470 3.000 -RTA C24 C25 H251 109.470 3.000 -RTA C24 C25 H252 109.470 3.000 -RTA C24 C25 C26 111.000 3.000 -RTA H251 C25 H252 107.900 3.000 -RTA H251 C25 C26 109.470 3.000 -RTA H252 C25 C26 109.470 3.000 -RTA C25 C26 H261 109.470 3.000 -RTA C25 C26 H262 109.470 3.000 -RTA C25 C26 C22 111.000 3.000 -RTA H261 C26 H262 107.900 3.000 -RTA H261 C26 C22 109.470 3.000 -RTA H262 C26 C22 109.470 3.000 -RTA C26 C22 H222 108.340 3.000 -RTA C26 C22 C12 111.000 3.000 -RTA C26 C22 N5 105.000 3.000 -RTA H222 C22 C12 108.340 3.000 -RTA H222 C22 N5 109.470 3.000 -RTA C12 C22 N5 105.000 3.000 -RTA C22 C12 H112 108.340 3.000 -RTA C22 C12 N3 105.000 3.000 -RTA C22 C12 C13 111.000 3.000 -RTA N3 C12 C13 105.000 3.000 -RTA H112 C12 N3 109.470 3.000 -RTA H112 C12 C13 108.340 3.000 -RTA RU N4 C21 120.000 3.000 -RTA RU N4 C17 120.000 3.000 -RTA C21 N4 C17 112.000 3.000 -RTA N4 C21 H221 109.470 3.000 -RTA N4 C21 C20 105.000 3.000 -RTA N4 C21 C11 105.000 3.000 -RTA H221 C21 C20 108.340 3.000 -RTA H221 C21 C11 108.340 3.000 -RTA C20 C21 C11 111.000 3.000 -RTA C21 C20 H201 109.470 3.000 -RTA C21 C20 H202 109.470 3.000 -RTA C21 C20 C19 111.000 3.000 -RTA H201 C20 H202 107.900 3.000 -RTA H201 C20 C19 109.470 3.000 -RTA H202 C20 C19 109.470 3.000 -RTA C20 C19 H191 109.470 3.000 -RTA C20 C19 H192 109.470 3.000 -RTA C20 C19 C18 111.000 3.000 -RTA H191 C19 H192 107.900 3.000 -RTA H191 C19 C18 109.470 3.000 -RTA H192 C19 C18 109.470 3.000 -RTA C19 C18 H181 109.470 3.000 -RTA C19 C18 H182 109.470 3.000 -RTA C19 C18 C17 111.000 3.000 -RTA H181 C18 H182 107.900 3.000 -RTA H181 C18 C17 109.470 3.000 -RTA H182 C18 C17 109.470 3.000 -RTA C18 C17 H172 109.470 3.000 -RTA C18 C17 H171 109.470 3.000 -RTA C18 C17 N4 105.000 3.000 -RTA H172 C17 H171 107.900 3.000 -RTA H172 C17 N4 109.470 3.000 -RTA H171 C17 N4 109.470 3.000 -RTA C21 C11 H111 108.340 3.000 -RTA C21 C11 N2 105.000 3.000 -RTA C21 C11 C10 109.470 3.000 -RTA H111 C11 N2 109.470 3.000 -RTA H111 C11 C10 108.810 3.000 -RTA N2 C11 C10 111.600 3.000 -RTA C11 N2 RU 120.000 3.000 -RTA C11 N2 C7 112.000 3.000 -RTA RU N2 C7 120.000 3.000 -RTA C11 C10 H101 120.000 3.000 -RTA C11 C10 C9 120.000 3.000 -RTA H101 C10 C9 120.000 3.000 -RTA C10 C9 H91 120.000 3.000 -RTA C10 C9 C8 120.000 3.000 -RTA H91 C9 C8 120.000 3.000 -RTA C9 C8 H81 109.470 3.000 -RTA C9 C8 H82 109.470 3.000 -RTA C9 C8 C7 109.470 3.000 -RTA H81 C8 H82 107.900 3.000 -RTA H81 C8 C7 109.470 3.000 -RTA H82 C8 C7 109.470 3.000 -RTA C8 C7 H72 109.470 3.000 -RTA C8 C7 H71 109.470 3.000 -RTA C8 C7 N2 105.000 3.000 -RTA H72 C7 H71 107.900 3.000 -RTA H72 C7 N2 109.470 3.000 -RTA H71 C7 N2 109.470 3.000 +RTA RU N2 C7 109.47 5.0 +RTA RU N2 C11 109.47 5.0 +RTA RU N3 C12 109.47 5.0 +RTA RU N3 C16 109.47 5.0 +RTA RU N4 C17 109.47 5.0 +RTA RU N4 C21 109.47 5.0 +RTA RU N5 C22 109.47 5.0 +RTA RU N5 C23 109.47 5.0 +RTA RU N6 C27 109.47 5.0 +RTA RU N6 C28 109.47 5.0 +RTA C7 N2 C11 111.133 2.52 +RTA C12 N3 C16 111.133 2.52 +RTA C17 N4 C21 111.133 2.52 +RTA C22 N5 C23 111.133 2.52 +RTA C27 N6 C28 111.133 2.52 +RTA N2 C7 C8 109.396 1.50 +RTA N2 C7 H71 108.644 3.00 +RTA N2 C7 H72 108.644 3.00 +RTA C8 C7 H71 109.822 1.50 +RTA C8 C7 H72 109.822 1.50 +RTA H71 C7 H72 108.110 1.50 +RTA C7 C8 C9 110.905 3.00 +RTA C7 C8 H81 109.796 1.50 +RTA C7 C8 H82 109.796 1.50 +RTA C9 C8 H81 109.138 2.11 +RTA C9 C8 H82 109.138 2.11 +RTA H81 C8 H82 107.785 1.50 +RTA C8 C9 C10 122.775 3.00 +RTA C8 C9 H91 118.914 1.50 +RTA C10 C9 H91 118.311 3.00 +RTA C9 C10 C11 122.933 2.58 +RTA C9 C10 H101 118.761 3.00 +RTA C11 C10 H101 118.306 2.82 +RTA N2 C11 C10 113.561 3.00 +RTA N2 C11 C21 109.378 3.00 +RTA N2 C11 H111 108.335 2.43 +RTA C10 C11 C21 111.831 3.00 +RTA C10 C11 H111 108.545 2.95 +RTA C21 C11 H111 108.654 1.87 +RTA N3 C12 C13 111.943 3.00 +RTA N3 C12 C22 109.378 3.00 +RTA N3 C12 H112 108.335 2.43 +RTA C13 C12 C22 112.583 3.00 +RTA C13 C12 H112 108.939 1.69 +RTA C22 C12 H112 109.106 1.60 +RTA C12 C13 C14 111.291 3.00 +RTA C12 C13 H131 109.153 1.50 +RTA C12 C13 H132 109.153 1.50 +RTA C14 C13 H131 109.626 1.50 +RTA C14 C13 H132 109.626 1.50 +RTA H131 C13 H132 108.240 1.50 +RTA C13 C14 C15 111.225 1.74 +RTA C13 C14 H141 109.323 1.50 +RTA C13 C14 H142 109.323 1.50 +RTA C15 C14 H141 109.323 1.50 +RTA C15 C14 H142 109.323 1.50 +RTA H141 C14 H142 108.037 1.50 +RTA C14 C15 C16 111.291 3.00 +RTA C14 C15 H151 109.626 1.50 +RTA C14 C15 H152 109.626 1.50 +RTA C16 C15 H151 109.153 1.50 +RTA C16 C15 H152 109.153 1.50 +RTA H151 C15 H152 108.240 1.50 +RTA N3 C16 C15 111.943 3.00 +RTA N3 C16 C27 109.378 3.00 +RTA N3 C16 H116 108.335 2.43 +RTA C15 C16 C27 112.583 3.00 +RTA C15 C16 H116 108.939 1.69 +RTA C27 C16 H116 109.106 1.60 +RTA N4 C17 C18 111.177 1.81 +RTA N4 C17 H171 108.644 3.00 +RTA N4 C17 H172 108.644 3.00 +RTA C18 C17 H171 109.642 1.50 +RTA C18 C17 H172 109.642 1.50 +RTA H171 C17 H172 108.110 1.50 +RTA C17 C18 C19 110.773 2.04 +RTA C17 C18 H181 108.527 1.50 +RTA C17 C18 H182 108.527 1.50 +RTA C19 C18 H181 109.441 1.50 +RTA C19 C18 H182 109.441 1.50 +RTA H181 C18 H182 107.996 1.76 +RTA C18 C19 C20 111.225 1.74 +RTA C18 C19 H191 109.593 1.50 +RTA C18 C19 H192 109.593 1.50 +RTA C20 C19 H191 109.323 1.50 +RTA C20 C19 H192 109.323 1.50 +RTA H191 C19 H192 108.037 1.50 +RTA C19 C20 C21 111.291 3.00 +RTA C19 C20 H201 109.626 1.50 +RTA C19 C20 H202 109.626 1.50 +RTA C21 C20 H201 109.153 1.50 +RTA C21 C20 H202 109.153 1.50 +RTA H201 C20 H202 108.240 1.50 +RTA N4 C21 C11 109.378 3.00 +RTA N4 C21 C20 111.943 3.00 +RTA N4 C21 H221 108.335 2.43 +RTA C11 C21 C20 112.583 3.00 +RTA C11 C21 H221 109.196 1.50 +RTA C20 C21 H221 108.939 1.69 +RTA N5 C22 C12 109.378 3.00 +RTA N5 C22 C26 111.943 3.00 +RTA N5 C22 H222 108.335 2.43 +RTA C12 C22 C26 112.583 3.00 +RTA C12 C22 H222 109.106 1.60 +RTA C26 C22 H222 108.939 1.69 +RTA N5 C23 C24 111.177 1.81 +RTA N5 C23 H231 108.644 3.00 +RTA N5 C23 H232 108.644 3.00 +RTA C24 C23 H231 109.642 1.50 +RTA C24 C23 H232 109.642 1.50 +RTA H231 C23 H232 108.110 1.50 +RTA C23 C24 C25 110.773 2.04 +RTA C23 C24 H241 108.527 1.50 +RTA C23 C24 H242 108.527 1.50 +RTA C25 C24 H241 109.441 1.50 +RTA C25 C24 H242 109.441 1.50 +RTA H241 C24 H242 107.996 1.76 +RTA C24 C25 C26 111.225 1.74 +RTA C24 C25 H251 109.593 1.50 +RTA C24 C25 H252 109.593 1.50 +RTA C26 C25 H251 109.323 1.50 +RTA C26 C25 H252 109.323 1.50 +RTA H251 C25 H252 108.037 1.50 +RTA C22 C26 C25 111.291 3.00 +RTA C22 C26 H261 109.153 1.50 +RTA C22 C26 H262 109.153 1.50 +RTA C25 C26 H261 109.626 1.50 +RTA C25 C26 H262 109.626 1.50 +RTA H261 C26 H262 108.240 1.50 +RTA N6 C27 C16 109.378 3.00 +RTA N6 C27 C31 111.943 3.00 +RTA N6 C27 H227 108.335 2.43 +RTA C16 C27 C31 112.583 3.00 +RTA C16 C27 H227 109.106 1.60 +RTA C31 C27 H227 108.939 1.69 +RTA N6 C28 C29 111.177 1.81 +RTA N6 C28 H281 108.644 3.00 +RTA N6 C28 H282 108.644 3.00 +RTA C29 C28 H281 109.642 1.50 +RTA C29 C28 H282 109.642 1.50 +RTA H281 C28 H282 108.110 1.50 +RTA C28 C29 C30 110.773 2.04 +RTA C28 C29 H291 108.527 1.50 +RTA C28 C29 H292 108.527 1.50 +RTA C30 C29 H291 109.441 1.50 +RTA C30 C29 H292 109.441 1.50 +RTA H291 C29 H292 107.996 1.76 +RTA C29 C30 C31 111.225 1.74 +RTA C29 C30 H301 109.593 1.50 +RTA C29 C30 H302 109.593 1.50 +RTA C31 C30 H301 109.323 1.50 +RTA C31 C30 H302 109.323 1.50 +RTA H301 C30 H302 108.037 1.50 +RTA C27 C31 C30 111.291 3.00 +RTA C27 C31 H311 109.153 1.50 +RTA C27 C31 H312 109.153 1.50 +RTA C30 C31 H311 109.626 1.50 +RTA C30 C31 H312 109.626 1.50 +RTA H311 C31 H312 108.240 1.50 +RTA N2 RU N3 90.0 5.0 +RTA N2 RU N4 90.0 5.0 +RTA N2 RU N5 90.0 5.0 +RTA N2 RU N6 90.0 5.0 +RTA N3 RU N4 180.0 5.0 +RTA N3 RU N5 90.0 5.0 +RTA N3 RU N6 90.0 5.0 +RTA N4 RU N5 90.0 5.0 +RTA N4 RU N6 90.0 5.0 +RTA N5 RU N6 180.0 5.0 loop_ _chem_comp_tor.comp_id @@ -458,44 +537,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RTA var_1 H312 C31 C27 C16 -54.193 20.000 3 -RTA var_2 C31 C27 C16 N3 -179.974 20.000 3 -RTA var_3 C27 C16 C15 C14 179.780 20.000 3 -RTA var_4 C16 C15 C14 C13 -0.113 20.000 3 -RTA var_5 C15 C14 C13 C12 0.287 20.000 3 -RTA var_6 C27 C16 N3 RU -4.237 20.000 3 -RTA var_7 C16 N3 C12 C22 179.434 20.000 3 -RTA var_8 H312 C31 C30 C29 -126.014 20.000 3 -RTA var_9 C31 C30 C29 C28 0.830 20.000 3 -RTA var_10 C30 C29 C28 N6 -0.921 20.000 3 -RTA var_11 C29 C28 N6 RU 175.239 20.000 1 -RTA var_12 C28 N6 C27 C31 -0.819 20.000 3 -RTA var_13 C28 N6 RU N4 1.149 20.000 1 -RTA var_14 N6 RU N2 C11 -94.492 20.000 1 -RTA var_15 N6 RU N3 C16 5.187 20.000 1 -RTA var_16 N6 RU N5 C23 -163.363 20.000 1 -RTA var_17 RU N5 C22 C26 176.369 20.000 3 -RTA var_18 RU N5 C23 C24 -176.034 20.000 1 -RTA var_19 N5 C23 C24 C25 -0.178 20.000 3 -RTA var_20 C23 C24 C25 C26 0.177 20.000 3 -RTA var_21 C24 C25 C26 C22 -0.381 20.000 3 -RTA var_22 C25 C26 C22 C12 -179.876 20.000 3 -RTA var_23 C26 C22 C12 N3 -179.954 20.000 3 -RTA var_24 C22 C12 C13 C14 -179.716 20.000 3 -RTA var_25 N6 RU N4 C21 85.965 20.000 1 -RTA var_26 RU N4 C17 C18 175.096 20.000 1 -RTA var_27 RU N4 C21 C11 3.511 20.000 3 -RTA var_28 N4 C21 C20 C19 0.037 20.000 3 -RTA var_29 C21 C20 C19 C18 0.056 20.000 3 -RTA var_30 C20 C19 C18 C17 -0.280 20.000 3 -RTA var_31 C19 C18 C17 N4 0.440 20.000 3 -RTA var_32 N4 C21 C11 C10 179.409 20.000 3 -RTA var_33 C21 C11 N2 RU -2.929 20.000 3 -RTA var_34 C11 N2 C7 C8 -0.091 20.000 1 -RTA var_35 C21 C11 C10 C9 -179.687 20.000 1 -RTA var_36 C11 C10 C9 C8 0.037 20.000 1 -RTA var_37 C10 C9 C8 C7 -0.303 20.000 1 -RTA var_38 C9 C8 C7 N2 0.335 20.000 3 +RTA sp2_sp3_1 C11 N2 C7 C8 0.000 20.0 6 +RTA sp2_sp3_2 C7 N2 C11 C10 0.000 20.0 6 +RTA sp3_sp3_1 N3 C12 C13 C14 -60.000 10.0 3 +RTA sp3_sp3_2 N3 C12 C22 N5 180.000 10.0 3 +RTA sp3_sp3_3 C12 C13 C14 C15 60.000 10.0 3 +RTA sp3_sp3_4 C13 C14 C15 C16 -60.000 10.0 3 +RTA sp3_sp3_5 C14 C15 C16 N3 60.000 10.0 3 +RTA sp3_sp3_6 N3 C16 C27 N6 180.000 10.0 3 +RTA sp3_sp3_7 N4 C17 C18 C19 -60.000 10.0 3 +RTA sp3_sp3_8 C17 C18 C19 C20 60.000 10.0 3 +RTA sp3_sp3_9 C18 C19 C20 C21 -60.000 10.0 3 +RTA sp3_sp3_10 C19 C20 C21 N4 60.000 10.0 3 +RTA sp2_sp3_3 C16 N3 C12 C13 0.000 20.0 6 +RTA sp2_sp3_4 C12 N3 C16 C15 0.000 20.0 6 +RTA sp3_sp3_11 N5 C22 C26 C25 -60.000 10.0 3 +RTA sp3_sp3_12 N5 C23 C24 C25 60.000 10.0 3 +RTA sp3_sp3_13 C23 C24 C25 C26 -60.000 10.0 3 +RTA sp3_sp3_14 C24 C25 C26 C22 60.000 10.0 3 +RTA sp3_sp3_15 N6 C27 C31 C30 -60.000 10.0 3 +RTA sp3_sp3_16 N6 C28 C29 C30 60.000 10.0 3 +RTA sp3_sp3_17 C28 C29 C30 C31 -60.000 10.0 3 +RTA sp3_sp3_18 C29 C30 C31 C27 60.000 10.0 3 +RTA sp2_sp3_5 C21 N4 C17 C18 0.000 20.0 6 +RTA sp2_sp3_6 C17 N4 C21 C11 120.000 20.0 6 +RTA sp2_sp3_7 C23 N5 C22 C12 120.000 20.0 6 +RTA sp2_sp3_8 C22 N5 C23 C24 0.000 20.0 6 +RTA sp2_sp3_9 C28 N6 C27 C16 120.000 20.0 6 +RTA sp2_sp3_10 C27 N6 C28 C29 0.000 20.0 6 +RTA sp3_sp3_19 N2 C7 C8 C9 -60.000 10.0 3 +RTA sp2_sp3_11 C10 C9 C8 C7 0.000 20.0 6 +RTA sp2_sp2_1 C11 C10 C9 C8 0.000 5.0 1 +RTA sp2_sp3_12 C9 C10 C11 N2 0.000 20.0 6 +RTA sp3_sp3_20 N2 C11 C21 N4 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -505,45 +579,70 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -RTA chir_01 C11 N2 C10 C21 negativ -RTA chir_02 C12 N3 C13 C22 negativ -RTA chir_03 C16 N3 C15 C27 negativ -RTA chir_04 C21 N4 C11 C20 positiv -RTA chir_05 C22 N5 C12 C26 negativ -RTA chir_06 C27 N6 C16 C31 negativ +RTA chir_1 C11 N2 C21 C10 positive +RTA chir_2 C12 N3 C22 C13 positive +RTA chir_3 C16 N3 C27 C15 positive +RTA chir_4 C21 N4 C11 C20 positive +RTA chir_5 C22 N5 C12 C26 negative +RTA chir_6 C27 N6 C16 C31 negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RTA plan-1 N2 0.020 -RTA plan-1 RU 0.020 -RTA plan-1 C7 0.020 -RTA plan-1 C11 0.020 -RTA plan-2 N3 0.020 -RTA plan-2 RU 0.020 -RTA plan-2 C12 0.020 -RTA plan-2 C16 0.020 -RTA plan-3 N4 0.020 -RTA plan-3 RU 0.020 -RTA plan-3 C17 0.020 -RTA plan-3 C21 0.020 -RTA plan-4 N5 0.020 -RTA plan-4 RU 0.020 -RTA plan-4 C22 0.020 -RTA plan-4 C23 0.020 -RTA plan-5 N6 0.020 -RTA plan-5 RU 0.020 -RTA plan-5 C27 0.020 -RTA plan-5 C28 0.020 -RTA plan-6 C9 0.020 -RTA plan-6 C8 0.020 -RTA plan-6 C10 0.020 -RTA plan-6 H91 0.020 -RTA plan-6 H101 0.020 -RTA plan-7 C10 0.020 -RTA plan-7 C9 0.020 -RTA plan-7 C11 0.020 -RTA plan-7 H101 0.020 -RTA plan-7 H91 0.020 +RTA plan-1 C10 0.020 +RTA plan-1 C8 0.020 +RTA plan-1 C9 0.020 +RTA plan-1 H91 0.020 +RTA plan-2 C10 0.020 +RTA plan-2 C11 0.020 +RTA plan-2 C9 0.020 +RTA plan-2 H101 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RTA ring-1 N2 NO +RTA ring-1 C7 NO +RTA ring-1 C8 NO +RTA ring-1 C9 NO +RTA ring-1 C10 NO +RTA ring-1 C11 NO +RTA ring-2 N3 NO +RTA ring-2 C12 NO +RTA ring-2 C13 NO +RTA ring-2 C14 NO +RTA ring-2 C15 NO +RTA ring-2 C16 NO +RTA ring-3 N4 NO +RTA ring-3 C17 NO +RTA ring-3 C18 NO +RTA ring-3 C19 NO +RTA ring-3 C20 NO +RTA ring-3 C21 NO +RTA ring-4 N5 NO +RTA ring-4 C22 NO +RTA ring-4 C23 NO +RTA ring-4 C24 NO +RTA ring-4 C25 NO +RTA ring-4 C26 NO +RTA ring-5 N6 NO +RTA ring-5 C27 NO +RTA ring-5 C28 NO +RTA ring-5 C29 NO +RTA ring-5 C30 NO +RTA ring-5 C31 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RTA acedrg 311 'dictionary generator' +RTA 'acedrg_database' 12 'data source' +RTA rdkit 2019.09.1 'Chemoinformatics tool' +RTA servalcat 0.4.93 'optimization tool' +RTA metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RTB.cif b/r/RTB.cif index e2d6abd03..d72cb06c1 100644 --- a/r/RTB.cif +++ b/r/RTB.cif @@ -7,70 +7,71 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RTB RTB '. ' NON-POLYMER 52 33 . +RTB RTB "(2,2':6',2'-TERPYRIDINE)-(1,10-PHENANTHROLINE) RUTHENIUM (II)" NON-POLYMER 51 32 . data_comp_RTB loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RTB H331 H H 0.000 23.141 13.169 21.270 -RTB C33 C CR16 0.000 22.246 13.017 20.680 -RTB C10 C CR66 0.000 22.001 11.717 20.082 -RTB C9 C CR16 0.000 22.837 10.625 20.202 -RTB H91 H H 0.000 23.746 10.693 20.787 -RTB C8 C CR16 0.000 22.497 9.426 19.558 -RTB H81 H H 0.000 23.131 8.552 19.639 -RTB C7 C CR16 0.000 21.343 9.391 18.825 -RTB H71 H H 0.000 21.069 8.473 18.321 -RTB C32 C CR16 0.000 21.365 14.058 20.513 -RTB H321 H H 0.000 21.584 15.009 20.982 -RTB C20 C CR66 0.000 20.140 13.925 19.722 -RTB C19 C CR16 0.000 19.213 14.935 19.532 -RTB H191 H H 0.000 19.363 15.906 19.988 -RTB C18 C CR16 0.000 18.105 14.698 18.764 -RTB H181 H H 0.000 17.380 15.484 18.593 -RTB C17 C CR16 0.000 17.916 13.421 18.198 -RTB H171 H H 0.000 17.026 13.236 17.609 -RTB C21 C CR66 0.000 19.920 12.673 19.152 -RTB C11 C CR66 0.000 20.856 11.606 19.323 -RTB N2 N NR6 0.000 20.533 10.470 18.711 -RTB N4 N NR6 0.000 18.797 12.431 18.364 -RTB RU RU RU 2.000 18.850 10.529 17.686 -RTB N5 N NR6 0.000 19.984 10.821 16.046 -RTB C23 C CR16 0.000 20.470 11.986 15.561 -RTB H231 H H 0.000 20.257 12.901 16.100 -RTB C24 C CR16 0.000 21.239 12.059 14.388 -RTB H241 H H 0.000 21.607 13.011 14.025 -RTB C25 C CR16 0.000 21.514 10.895 13.711 -RTB H251 H H 0.000 22.111 10.926 12.808 -RTB C26 C CR16 0.000 21.036 9.692 14.172 -RTB H261 H H 0.000 21.252 8.781 13.628 -RTB C22 C CR6 0.000 20.265 9.641 15.351 -RTB C12 C CR6 0.000 19.707 8.429 15.921 -RTB N6 N NR6 0.000 17.779 9.606 19.099 -RTB C28 C CR16 0.000 17.140 10.159 20.188 -RTB H281 H H 0.000 17.193 11.231 20.333 -RTB C29 C CR16 0.000 16.446 9.413 21.086 -RTB H291 H H 0.000 15.969 9.880 21.939 -RTB C30 C CR16 0.000 16.359 8.045 20.892 -RTB H301 H H 0.000 15.795 7.436 21.588 -RTB C31 C CR16 0.000 16.989 7.453 19.814 -RTB H311 H H 0.000 16.940 6.381 19.671 -RTB C27 C CR6 0.000 17.680 8.243 18.924 -RTB C16 C CR6 0.000 18.402 7.727 17.736 -RTB N3 N NR6 0.000 18.999 8.678 17.041 -RTB C15 C CR16 0.000 18.465 6.389 17.335 -RTB H151 H H 0.000 17.973 5.602 17.894 -RTB C14 C CR16 0.000 19.205 6.117 16.160 -RTB H141 H H 0.000 19.288 5.097 15.806 -RTB C13 C CR16 0.000 19.826 7.137 15.454 -RTB H131 H H 0.000 20.392 6.923 14.556 +RTB RU RU RU RU 0.00 18.864 10.437 17.609 +RTB N2 N2 N NRD6 1 20.579 10.310 18.742 +RTB N3 N3 N NRD6 1 18.985 8.776 17.052 +RTB N4 N4 N NRD6 1 18.817 12.346 18.307 +RTB N5 N5 N NRD6 1 20.002 10.873 15.940 +RTB N6 N6 N NRD6 1 17.762 9.626 19.162 +RTB C7 C7 C CR16 0 21.442 9.329 18.961 +RTB C8 C8 C CR16 0 22.591 9.467 19.751 +RTB C9 C9 C CR16 0 22.845 10.668 20.331 +RTB C10 C10 C CR66 0 21.964 11.741 20.133 +RTB C11 C11 C CR66 0 20.832 11.512 19.322 +RTB C12 C12 C CR6 0 19.665 8.502 15.935 +RTB C13 C13 C CR16 0 19.777 7.191 15.462 +RTB C14 C14 C CR16 0 19.170 6.176 16.175 +RTB C15 C15 C CR16 0 18.469 6.468 17.329 +RTB C16 C16 C CR6 0 18.394 7.800 17.748 +RTB C17 C17 C CR16 0 17.966 13.340 18.102 +RTB C18 C18 C CR16 0 18.124 14.621 18.648 +RTB C19 C19 C CR16 0 19.204 14.869 19.432 +RTB C20 C20 C CR66 0 20.137 13.850 19.682 +RTB C21 C21 C CR66 0 19.898 12.591 19.092 +RTB C22 C22 C CR6 0 20.258 9.714 15.289 +RTB C23 C23 C CR16 0 20.496 12.007 15.429 +RTB C24 C24 C CR16 0 21.250 12.055 14.281 +RTB C25 C25 C CR16 0 21.512 10.880 13.620 +RTB C26 C26 C CR16 0 21.017 9.692 14.120 +RTB C27 C27 C CR6 0 17.680 8.290 18.968 +RTB C28 C28 C CR16 0 17.150 10.148 20.232 +RTB C29 C29 C CR16 0 16.443 9.397 21.141 +RTB C30 C30 C CR16 0 16.358 8.040 20.945 +RTB C31 C31 C CR16 0 16.978 7.470 19.851 +RTB C32 C32 C CR16 0 21.298 14.036 20.498 +RTB C33 C33 C CR16 0 22.166 13.034 20.712 +RTB H71 H71 H H 0 21.272 8.493 18.561 +RTB H81 H81 H H 0 23.175 8.739 19.877 +RTB H91 H91 H H 0 23.611 10.783 20.866 +RTB H131 H131 H H 0 20.257 6.998 14.674 +RTB H141 H141 H H 0 19.233 5.283 15.873 +RTB H151 H151 H H 0 18.053 5.780 17.819 +RTB H171 H171 H H 0 17.215 13.173 17.559 +RTB H181 H181 H H 0 17.492 15.296 18.473 +RTB H191 H191 H H 0 19.330 15.722 19.809 +RTB H231 H231 H H 0 20.315 12.814 15.885 +RTB H241 H241 H H 0 21.580 12.876 13.955 +RTB H251 H251 H H 0 22.027 10.882 12.830 +RTB H261 H261 H H 0 21.191 8.881 13.673 +RTB H281 H281 H H 0 17.209 11.081 20.366 +RTB H291 H291 H H 0 16.026 9.805 21.882 +RTB H301 H301 H H 0 15.879 7.500 21.552 +RTB H311 H311 H H 0 16.925 6.541 19.708 +RTB H321 H321 H H 0 21.453 14.879 20.890 +RTB H331 H331 H H 0 22.923 13.182 21.253 loop_ _chem_comp_tree.comp_id @@ -78,137 +79,194 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -RTB H331 n/a C33 START -RTB C33 H331 C32 . -RTB C10 C33 C9 . -RTB C9 C10 C8 . -RTB H91 C9 . . -RTB C8 C9 C7 . -RTB H81 C8 . . -RTB C7 C8 H71 . -RTB H71 C7 . . -RTB C32 C33 C20 . -RTB H321 C32 . . -RTB C20 C32 C21 . -RTB C19 C20 C18 . -RTB H191 C19 . . -RTB C18 C19 C17 . -RTB H181 C18 . . -RTB C17 C18 H171 . -RTB H171 C17 . . -RTB C21 C20 N4 . -RTB C11 C21 N2 . -RTB N2 C11 . . -RTB N4 C21 RU . -RTB RU N4 N6 . -RTB N5 RU C23 . -RTB C23 N5 C24 . -RTB H231 C23 . . -RTB C24 C23 C25 . -RTB H241 C24 . . -RTB C25 C24 C26 . -RTB H251 C25 . . -RTB C26 C25 C22 . -RTB H261 C26 . . -RTB C22 C26 C12 . -RTB C12 C22 . . -RTB N6 RU C28 . -RTB C28 N6 C29 . -RTB H281 C28 . . -RTB C29 C28 C30 . -RTB H291 C29 . . -RTB C30 C29 C31 . -RTB H301 C30 . . -RTB C31 C30 C27 . -RTB H311 C31 . . -RTB C27 C31 C16 . -RTB C16 C27 C15 . -RTB N3 C16 . . -RTB C15 C16 C14 . -RTB H151 C15 . . -RTB C14 C15 C13 . -RTB H141 C14 . . -RTB C13 C14 H131 . -RTB H131 C13 . END -RTB RU N2 . ADD -RTB RU N3 . ADD -RTB N2 C7 . ADD -RTB N3 C12 . ADD -RTB N4 C17 . ADD -RTB N5 C22 . ADD -RTB N6 C27 . ADD -RTB C10 C11 . ADD -RTB C12 C13 . ADD +RTB H331 n/a C33 START +RTB C33 H331 C32 . +RTB C10 C33 C9 . +RTB C9 C10 C8 . +RTB H91 C9 . . +RTB C8 C9 C7 . +RTB H81 C8 . . +RTB C7 C8 H71 . +RTB H71 C7 . . +RTB C32 C33 C20 . +RTB H321 C32 . . +RTB C20 C32 C21 . +RTB C19 C20 C18 . +RTB H191 C19 . . +RTB C18 C19 C17 . +RTB H181 C18 . . +RTB C17 C18 H171 . +RTB H171 C17 . . +RTB C21 C20 N4 . +RTB C11 C21 N2 . +RTB N2 C11 . . +RTB N4 C21 RU . +RTB RU N4 N6 . +RTB N5 RU C23 . +RTB C23 N5 C24 . +RTB H231 C23 . . +RTB C24 C23 C25 . +RTB H241 C24 . . +RTB C25 C24 C26 . +RTB H251 C25 . . +RTB C26 C25 C22 . +RTB H261 C26 . . +RTB C22 C26 C12 . +RTB C12 C22 . . +RTB N6 RU C28 . +RTB C28 N6 C29 . +RTB H281 C28 . . +RTB C29 C28 C30 . +RTB H291 C29 . . +RTB C30 C29 C31 . +RTB H301 C30 . . +RTB C31 C30 C27 . +RTB H311 C31 . . +RTB C27 C31 C16 . +RTB C16 C27 C15 . +RTB N3 C16 . . +RTB C15 C16 C14 . +RTB H151 C15 . . +RTB C14 C15 C13 . +RTB H141 C14 . . +RTB C13 C14 H131 . +RTB H131 C13 . END +RTB RU N2 . ADD +RTB RU N3 . ADD +RTB N2 C7 . ADD +RTB N3 C12 . ADD +RTB N4 C17 . ADD +RTB N5 C22 . ADD +RTB N6 C27 . ADD +RTB C10 C11 . ADD +RTB C12 C13 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RTB N2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RTB N3 N[6a](C[6a]C[6a]2)2{2|H<1>,2|N<2>,3|C<3>} +RTB N4 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RTB N5 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RTB N6 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RTB C7 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RTB C8 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RTB C9 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +RTB C10 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +RTB C11 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +RTB C12 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){2|H<1>,4|C<3>} +RTB C13 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RTB C14 C[6a](C[6a]C[6a]H)2(H){1|N<2>,2|C<3>} +RTB C15 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RTB C16 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){2|H<1>,4|C<3>} +RTB C17 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RTB C18 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RTB C19 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +RTB C20 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +RTB C21 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +RTB C22 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RTB C23 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RTB C24 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RTB C25 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RTB C26 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RTB C27 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RTB C28 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RTB C29 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RTB C30 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RTB C31 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RTB C32 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +RTB C33 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +RTB H71 H(C[6a]C[6a]N[6a]) +RTB H81 H(C[6a]C[6a]2) +RTB H91 H(C[6a]C[6a,6a]C[6a]) +RTB H131 H(C[6a]C[6a]2) +RTB H141 H(C[6a]C[6a]2) +RTB H151 H(C[6a]C[6a]2) +RTB H171 H(C[6a]C[6a]N[6a]) +RTB H181 H(C[6a]C[6a]2) +RTB H191 H(C[6a]C[6a,6a]C[6a]) +RTB H231 H(C[6a]C[6a]N[6a]) +RTB H241 H(C[6a]C[6a]2) +RTB H251 H(C[6a]C[6a]2) +RTB H261 H(C[6a]C[6a]2) +RTB H281 H(C[6a]C[6a]N[6a]) +RTB H291 H(C[6a]C[6a]2) +RTB H301 H(C[6a]C[6a]2) +RTB H311 H(C[6a]C[6a]2) +RTB H321 H(C[6a]C[6a,6a]C[6a]) +RTB H331 H(C[6a]C[6a,6a]C[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RTB RU N2 single 1.971 0.020 1.971 0.020 -RTB RU N3 single 1.966 0.020 1.966 0.020 -RTB RU N4 single 2.020 0.020 2.020 0.020 -RTB N5 RU single 2.015 0.020 2.015 0.020 -RTB N6 RU single 1.999 0.020 1.999 0.020 -RTB N2 C7 single 1.337 0.020 1.337 0.020 -RTB N2 C11 double 1.337 0.020 1.337 0.020 -RTB N3 C12 single 1.410 0.020 1.410 0.020 -RTB N3 C16 double 1.337 0.020 1.337 0.020 -RTB N4 C17 single 1.337 0.020 1.337 0.020 -RTB N4 C21 double 1.337 0.020 1.337 0.020 -RTB N5 C22 double 1.337 0.020 1.337 0.020 -RTB C23 N5 single 1.337 0.020 1.337 0.020 -RTB N6 C27 single 1.410 0.020 1.410 0.020 -RTB C28 N6 double 1.337 0.020 1.337 0.020 -RTB C7 C8 double 1.390 0.020 1.390 0.020 -RTB H71 C7 single 1.082 0.013 0.975 0.010 -RTB C8 C9 single 1.390 0.020 1.390 0.020 -RTB H81 C8 single 1.082 0.013 0.975 0.010 -RTB C9 C10 double 1.390 0.020 1.390 0.020 -RTB H91 C9 single 1.082 0.013 0.975 0.010 -RTB C10 C11 single 1.490 0.020 1.490 0.020 -RTB C10 C33 single 1.390 0.020 1.390 0.020 -RTB C11 C21 single 1.490 0.020 1.490 0.020 -RTB C12 C13 double 1.390 0.020 1.390 0.020 -RTB C12 C22 single 1.487 0.020 1.487 0.020 -RTB C13 C14 single 1.390 0.020 1.390 0.020 -RTB H131 C13 single 1.082 0.013 0.975 0.010 -RTB C14 C15 double 1.390 0.020 1.390 0.020 -RTB H141 C14 single 1.082 0.013 0.975 0.010 -RTB C15 C16 single 1.390 0.020 1.390 0.020 -RTB H151 C15 single 1.082 0.013 0.975 0.010 -RTB C16 C27 single 1.487 0.020 1.487 0.020 -RTB C17 C18 double 1.390 0.020 1.390 0.020 -RTB H171 C17 single 1.082 0.013 0.975 0.010 -RTB C18 C19 single 1.390 0.020 1.390 0.020 -RTB H181 C18 single 1.082 0.013 0.975 0.010 -RTB C19 C20 double 1.390 0.020 1.390 0.020 -RTB H191 C19 single 1.082 0.013 0.975 0.010 -RTB C21 C20 single 1.490 0.020 1.490 0.020 -RTB C20 C32 single 1.390 0.020 1.390 0.020 -RTB C22 C26 single 1.390 0.020 1.390 0.020 -RTB C24 C23 double 1.390 0.020 1.390 0.020 -RTB H231 C23 single 1.082 0.013 0.975 0.010 -RTB C25 C24 single 1.390 0.020 1.390 0.020 -RTB H241 C24 single 1.082 0.013 0.975 0.010 -RTB C26 C25 double 1.390 0.020 1.390 0.020 -RTB H251 C25 single 1.082 0.013 0.975 0.010 -RTB H261 C26 single 1.082 0.013 0.975 0.010 -RTB C27 C31 double 1.390 0.020 1.390 0.020 -RTB C29 C28 single 1.390 0.020 1.390 0.020 -RTB H281 C28 single 1.082 0.013 0.975 0.010 -RTB C30 C29 double 1.390 0.020 1.390 0.020 -RTB H291 C29 single 1.082 0.013 0.975 0.010 -RTB C31 C30 single 1.390 0.020 1.390 0.020 -RTB H301 C30 single 1.082 0.013 0.975 0.010 -RTB H311 C31 single 1.082 0.013 0.975 0.010 -RTB C32 C33 double 1.390 0.020 1.390 0.020 -RTB H321 C32 single 1.082 0.013 0.975 0.010 -RTB C33 H331 single 1.082 0.013 0.975 0.010 +RTB RU N2 SINGLE n 2.07 0.06 2.07 0.06 +RTB RU N3 SINGLE n 2.07 0.06 2.07 0.06 +RTB RU N4 SINGLE n 2.07 0.06 2.07 0.06 +RTB RU N5 SINGLE n 2.07 0.06 2.07 0.06 +RTB RU N6 SINGLE n 2.07 0.06 2.07 0.06 +RTB N2 C7 DOUBLE y 1.325 0.0104 1.325 0.0104 +RTB N2 C11 SINGLE y 1.358 0.0123 1.358 0.0123 +RTB N3 C12 DOUBLE y 1.341 0.0100 1.341 0.0100 +RTB N3 C16 SINGLE y 1.341 0.0100 1.341 0.0100 +RTB N4 C17 SINGLE y 1.325 0.0104 1.325 0.0104 +RTB N4 C21 DOUBLE y 1.358 0.0123 1.358 0.0123 +RTB N5 C22 DOUBLE y 1.344 0.0153 1.344 0.0153 +RTB N5 C23 SINGLE y 1.341 0.0174 1.341 0.0174 +RTB N6 C27 DOUBLE y 1.344 0.0153 1.344 0.0153 +RTB N6 C28 SINGLE y 1.341 0.0174 1.341 0.0174 +RTB C7 C8 SINGLE y 1.402 0.0103 1.402 0.0103 +RTB C8 C9 DOUBLE y 1.357 0.0130 1.357 0.0130 +RTB C9 C10 SINGLE y 1.402 0.0145 1.402 0.0145 +RTB C10 C11 DOUBLE y 1.411 0.0106 1.411 0.0106 +RTB C10 C33 SINGLE y 1.430 0.0157 1.430 0.0157 +RTB C11 C21 SINGLE y 1.445 0.0118 1.445 0.0118 +RTB C12 C13 SINGLE y 1.392 0.0130 1.392 0.0130 +RTB C12 C22 SINGLE n 1.487 0.0100 1.487 0.0100 +RTB C13 C14 DOUBLE y 1.377 0.0122 1.377 0.0122 +RTB C14 C15 SINGLE y 1.377 0.0122 1.377 0.0122 +RTB C15 C16 DOUBLE y 1.392 0.0130 1.392 0.0130 +RTB C16 C27 SINGLE n 1.487 0.0100 1.487 0.0100 +RTB C17 C18 DOUBLE y 1.402 0.0103 1.402 0.0103 +RTB C18 C19 SINGLE y 1.357 0.0130 1.357 0.0130 +RTB C19 C20 DOUBLE y 1.402 0.0145 1.402 0.0145 +RTB C20 C21 SINGLE y 1.411 0.0106 1.411 0.0106 +RTB C20 C32 SINGLE y 1.430 0.0157 1.430 0.0157 +RTB C22 C26 SINGLE y 1.384 0.0155 1.384 0.0155 +RTB C23 C24 DOUBLE y 1.376 0.0147 1.376 0.0147 +RTB C24 C25 SINGLE y 1.373 0.0140 1.373 0.0140 +RTB C25 C26 DOUBLE y 1.379 0.0146 1.379 0.0146 +RTB C27 C31 SINGLE y 1.384 0.0155 1.384 0.0155 +RTB C28 C29 DOUBLE y 1.376 0.0147 1.376 0.0147 +RTB C29 C30 SINGLE y 1.373 0.0140 1.373 0.0140 +RTB C30 C31 DOUBLE y 1.379 0.0146 1.379 0.0146 +RTB C32 C33 DOUBLE y 1.341 0.0158 1.341 0.0158 +RTB C7 H71 SINGLE n 1.085 0.0150 0.942 0.0200 +RTB C8 H81 SINGLE n 1.085 0.0150 0.941 0.0183 +RTB C9 H91 SINGLE n 1.085 0.0150 0.941 0.0175 +RTB C13 H131 SINGLE n 1.085 0.0150 0.944 0.0200 +RTB C14 H141 SINGLE n 1.085 0.0150 0.945 0.0199 +RTB C15 H151 SINGLE n 1.085 0.0150 0.944 0.0200 +RTB C17 H171 SINGLE n 1.085 0.0150 0.942 0.0200 +RTB C18 H181 SINGLE n 1.085 0.0150 0.941 0.0183 +RTB C19 H191 SINGLE n 1.085 0.0150 0.941 0.0175 +RTB C23 H231 SINGLE n 1.085 0.0150 0.944 0.0200 +RTB C24 H241 SINGLE n 1.085 0.0150 0.943 0.0187 +RTB C25 H251 SINGLE n 1.085 0.0150 0.943 0.0195 +RTB C26 H261 SINGLE n 1.085 0.0150 0.944 0.0200 +RTB C28 H281 SINGLE n 1.085 0.0150 0.944 0.0200 +RTB C29 H291 SINGLE n 1.085 0.0150 0.943 0.0187 +RTB C30 H301 SINGLE n 1.085 0.0150 0.943 0.0195 +RTB C31 H311 SINGLE n 1.085 0.0150 0.944 0.0200 +RTB C32 H321 SINGLE n 1.085 0.0150 0.942 0.0181 +RTB C33 H331 SINGLE n 1.085 0.0150 0.942 0.0181 loop_ _chem_comp_angle.comp_id @@ -217,112 +275,112 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RTB H331 C33 C10 120.000 3.000 -RTB H331 C33 C32 120.000 3.000 -RTB C10 C33 C32 120.000 3.000 -RTB C33 C10 C9 120.000 3.000 -RTB C33 C10 C11 120.000 3.000 -RTB C9 C10 C11 120.000 3.000 -RTB C10 C9 H91 120.000 3.000 -RTB C10 C9 C8 120.000 3.000 -RTB H91 C9 C8 120.000 3.000 -RTB C9 C8 H81 120.000 3.000 -RTB C9 C8 C7 120.000 3.000 -RTB H81 C8 C7 120.000 3.000 -RTB C8 C7 H71 120.000 3.000 -RTB C8 C7 N2 120.000 3.000 -RTB H71 C7 N2 120.000 3.000 -RTB C33 C32 H321 120.000 3.000 -RTB C33 C32 C20 120.000 3.000 -RTB H321 C32 C20 120.000 3.000 -RTB C32 C20 C19 120.000 3.000 -RTB C32 C20 C21 120.000 3.000 -RTB C19 C20 C21 120.000 3.000 -RTB C20 C19 H191 120.000 3.000 -RTB C20 C19 C18 120.000 3.000 -RTB H191 C19 C18 120.000 3.000 -RTB C19 C18 H181 120.000 3.000 -RTB C19 C18 C17 120.000 3.000 -RTB H181 C18 C17 120.000 3.000 -RTB C18 C17 H171 120.000 3.000 -RTB C18 C17 N4 120.000 3.000 -RTB H171 C17 N4 120.000 3.000 -RTB C20 C21 C11 120.000 3.000 -RTB C20 C21 N4 120.000 3.000 -RTB C11 C21 N4 120.000 3.000 -RTB C21 C11 N2 120.000 3.000 -RTB C21 C11 C10 120.000 3.000 -RTB N2 C11 C10 120.000 3.000 -RTB C11 N2 RU 120.000 3.000 -RTB C11 N2 C7 120.000 3.000 -RTB RU N2 C7 120.000 3.000 -RTB C21 N4 RU 120.000 3.000 -RTB C21 N4 C17 120.000 3.000 -RTB RU N4 C17 120.000 3.000 -RTB N4 RU N5 98.713 3.000 -RTB N4 RU N6 100.572 3.000 -RTB N4 RU N2 82.881 3.000 -RTB N4 RU N3 177.128 3.000 -RTB N5 RU N6 160.686 3.000 -RTB N2 RU N3 94.457 3.000 -RTB N5 RU N2 86.966 3.000 -RTB N6 RU N2 94.362 3.000 -RTB N5 RU N3 80.024 3.000 -RTB N6 RU N3 80.663 3.000 -RTB RU N5 C23 120.000 3.000 -RTB RU N5 C22 120.000 3.000 -RTB C23 N5 C22 120.000 3.000 -RTB N5 C23 H231 120.000 3.000 -RTB N5 C23 C24 120.000 3.000 -RTB H231 C23 C24 120.000 3.000 -RTB C23 C24 H241 120.000 3.000 -RTB C23 C24 C25 120.000 3.000 -RTB H241 C24 C25 120.000 3.000 -RTB C24 C25 H251 120.000 3.000 -RTB C24 C25 C26 120.000 3.000 -RTB H251 C25 C26 120.000 3.000 -RTB C25 C26 H261 120.000 3.000 -RTB C25 C26 C22 120.000 3.000 -RTB H261 C26 C22 120.000 3.000 -RTB C26 C22 C12 120.000 3.000 -RTB C26 C22 N5 120.000 3.000 -RTB C12 C22 N5 120.000 3.000 -RTB C22 C12 N3 120.000 3.000 -RTB C22 C12 C13 120.000 3.000 -RTB N3 C12 C13 120.000 3.000 -RTB RU N6 C28 120.000 3.000 -RTB RU N6 C27 120.000 3.000 -RTB C28 N6 C27 120.000 3.000 -RTB N6 C28 H281 120.000 3.000 -RTB N6 C28 C29 120.000 3.000 -RTB H281 C28 C29 120.000 3.000 -RTB C28 C29 H291 120.000 3.000 -RTB C28 C29 C30 120.000 3.000 -RTB H291 C29 C30 120.000 3.000 -RTB C29 C30 H301 120.000 3.000 -RTB C29 C30 C31 120.000 3.000 -RTB H301 C30 C31 120.000 3.000 -RTB C30 C31 H311 120.000 3.000 -RTB C30 C31 C27 120.000 3.000 -RTB H311 C31 C27 120.000 3.000 -RTB C31 C27 C16 120.000 3.000 -RTB C31 C27 N6 120.000 3.000 -RTB C16 C27 N6 120.000 3.000 -RTB C27 C16 N3 120.000 3.000 -RTB C27 C16 C15 120.000 3.000 -RTB N3 C16 C15 120.000 3.000 -RTB C16 N3 RU 120.000 3.000 -RTB C16 N3 C12 120.000 3.000 -RTB RU N3 C12 120.000 3.000 -RTB C16 C15 H151 120.000 3.000 -RTB C16 C15 C14 120.000 3.000 -RTB H151 C15 C14 120.000 3.000 -RTB C15 C14 H141 120.000 3.000 -RTB C15 C14 C13 120.000 3.000 -RTB H141 C14 C13 120.000 3.000 -RTB C14 C13 H131 120.000 3.000 -RTB C14 C13 C12 120.000 3.000 -RTB H131 C13 C12 120.000 3.000 +RTB RU N2 C7 121.2295 5.0 +RTB RU N2 C11 121.2295 5.0 +RTB RU N3 C12 121.1160 5.0 +RTB RU N3 C16 121.1160 5.0 +RTB RU N4 C17 121.2295 5.0 +RTB RU N4 C21 121.2295 5.0 +RTB RU N5 C22 121.2895 5.0 +RTB RU N5 C23 121.2895 5.0 +RTB RU N6 C27 121.2895 5.0 +RTB RU N6 C28 121.2895 5.0 +RTB C7 N2 C11 117.541 1.50 +RTB C12 N3 C16 117.768 1.50 +RTB C17 N4 C21 117.541 1.50 +RTB C22 N5 C23 117.421 1.50 +RTB C27 N6 C28 117.421 1.50 +RTB N2 C7 C8 124.025 1.50 +RTB N2 C7 H71 117.783 1.50 +RTB C8 C7 H71 118.192 1.50 +RTB C7 C8 C9 118.847 1.50 +RTB C7 C8 H81 120.469 1.50 +RTB C9 C8 H81 120.684 1.50 +RTB C8 C9 C10 119.906 1.50 +RTB C8 C9 H91 120.215 1.50 +RTB C10 C9 H91 119.879 1.50 +RTB C9 C10 C11 117.382 1.50 +RTB C9 C10 C33 122.953 1.50 +RTB C11 C10 C33 119.665 1.50 +RTB N2 C11 C10 122.294 1.50 +RTB N2 C11 C21 118.538 1.50 +RTB C10 C11 C21 119.168 1.50 +RTB N3 C12 C13 122.369 1.50 +RTB N3 C12 C22 116.279 1.50 +RTB C13 C12 C22 121.360 1.50 +RTB C12 C13 C14 118.988 1.50 +RTB C12 C13 H131 120.403 1.50 +RTB C14 C13 H131 120.609 1.50 +RTB C13 C14 C15 119.500 1.50 +RTB C13 C14 H141 120.250 1.50 +RTB C15 C14 H141 120.250 1.50 +RTB C14 C15 C16 118.988 1.50 +RTB C14 C15 H151 120.609 1.50 +RTB C16 C15 H151 120.403 1.50 +RTB N3 C16 C15 122.369 1.50 +RTB N3 C16 C27 116.279 1.50 +RTB C15 C16 C27 121.360 1.50 +RTB N4 C17 C18 124.025 1.50 +RTB N4 C17 H171 117.783 1.50 +RTB C18 C17 H171 118.192 1.50 +RTB C17 C18 C19 118.847 1.50 +RTB C17 C18 H181 120.469 1.50 +RTB C19 C18 H181 120.684 1.50 +RTB C18 C19 C20 119.906 1.50 +RTB C18 C19 H191 120.215 1.50 +RTB C20 C19 H191 119.879 1.50 +RTB C19 C20 C21 117.382 1.50 +RTB C19 C20 C32 122.953 1.50 +RTB C21 C20 C32 119.665 1.50 +RTB N4 C21 C11 118.538 1.50 +RTB N4 C21 C20 122.294 1.50 +RTB C11 C21 C20 119.168 1.50 +RTB N5 C22 C12 116.581 1.50 +RTB N5 C22 C26 122.085 1.50 +RTB C12 C22 C26 121.334 1.50 +RTB N5 C23 C24 123.665 1.50 +RTB N5 C23 H231 117.868 1.86 +RTB C24 C23 H231 118.470 1.50 +RTB C23 C24 C25 118.494 1.50 +RTB C23 C24 H241 120.683 1.50 +RTB C25 C24 H241 120.818 1.50 +RTB C24 C25 C26 119.277 1.50 +RTB C24 C25 H251 120.455 1.50 +RTB C26 C25 H251 120.268 1.50 +RTB C22 C26 C25 119.060 1.50 +RTB C22 C26 H261 120.367 1.50 +RTB C25 C26 H261 120.573 1.50 +RTB N6 C27 C16 116.581 1.50 +RTB N6 C27 C31 122.085 1.50 +RTB C16 C27 C31 121.334 1.50 +RTB N6 C28 C29 123.665 1.50 +RTB N6 C28 H281 117.868 1.86 +RTB C29 C28 H281 118.470 1.50 +RTB C28 C29 C30 118.494 1.50 +RTB C28 C29 H291 120.683 1.50 +RTB C30 C29 H291 120.818 1.50 +RTB C29 C30 C31 119.277 1.50 +RTB C29 C30 H301 120.455 1.50 +RTB C31 C30 H301 120.268 1.50 +RTB C27 C31 C30 119.060 1.50 +RTB C27 C31 H311 120.367 1.50 +RTB C30 C31 H311 120.573 1.50 +RTB C20 C32 C33 121.167 1.50 +RTB C20 C32 H321 119.198 1.50 +RTB C33 C32 H321 119.635 1.50 +RTB C10 C33 C32 121.167 1.50 +RTB C10 C33 H331 119.198 1.50 +RTB C32 C33 H331 119.635 1.50 +RTB N3 RU N6 90.0 2.69 +RTB N3 RU N2 90.0 2.69 +RTB N3 RU N4 180.0 3.12 +RTB N3 RU N5 90.0 2.69 +RTB N6 RU N2 90.0 2.69 +RTB N6 RU N4 90.0 2.69 +RTB N6 RU N5 180.0 3.12 +RTB N2 RU N4 90.0 2.69 +RTB N2 RU N5 90.0 2.69 +RTB N4 RU N5 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -334,103 +392,185 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RTB CONST_1 H331 C33 C10 C9 0.000 0.000 0 -RTB CONST_2 C33 C10 C11 C21 -2.119 0.000 0 -RTB CONST_3 C33 C10 C9 C8 180.000 0.000 0 -RTB CONST_4 C10 C9 C8 C7 0.000 0.000 0 -RTB CONST_5 C9 C8 C7 N2 0.000 0.000 0 -RTB CONST_6 H331 C33 C32 C20 180.000 0.000 0 -RTB CONST_7 C33 C32 C20 C21 0.000 0.000 0 -RTB CONST_8 C32 C20 C19 C18 180.000 0.000 0 -RTB CONST_9 C20 C19 C18 C17 0.000 0.000 0 -RTB CONST_10 C19 C18 C17 N4 0.000 0.000 0 -RTB CONST_11 C32 C20 C21 N4 -179.174 0.000 0 -RTB CONST_12 C20 C21 C11 N2 -179.109 0.000 0 -RTB CONST_13 C21 C11 N2 RU 0.000 0.000 0 -RTB CONST_14 C11 N2 C7 C8 0.000 0.000 0 -RTB CONST_15 C20 C21 N4 RU 180.000 0.000 0 -RTB CONST_16 C21 N4 C17 C18 0.000 0.000 0 -RTB var_1 C21 N4 RU N6 93.173 20.000 1 -RTB CONST_17 N4 RU N2 C11 -0.522 0.000 0 -RTB var_2 N4 RU N3 C16 92.927 20.000 1 -RTB var_3 N4 RU N5 C23 -3.164 20.000 1 -RTB CONST_18 RU N5 C22 C26 180.000 0.000 0 -RTB CONST_19 RU N5 C23 C24 180.000 0.000 0 -RTB CONST_20 N5 C23 C24 C25 0.000 0.000 0 -RTB CONST_21 C23 C24 C25 C26 0.000 0.000 0 -RTB CONST_22 C24 C25 C26 C22 0.000 0.000 0 -RTB CONST_23 C25 C26 C22 C12 180.000 0.000 0 -RTB CONST_24 C26 C22 C12 N3 180.000 0.000 0 -RTB CONST_25 C22 C12 C13 C14 180.000 0.000 0 -RTB var_4 N4 RU N6 C28 2.752 20.000 1 -RTB CONST_26 RU N6 C27 C31 180.000 0.000 0 -RTB CONST_27 RU N6 C28 C29 180.000 0.000 0 -RTB CONST_28 N6 C28 C29 C30 0.000 0.000 0 -RTB CONST_29 C28 C29 C30 C31 0.000 0.000 0 -RTB CONST_30 C29 C30 C31 C27 0.000 0.000 0 -RTB CONST_31 C30 C31 C27 C16 180.000 0.000 0 -RTB CONST_32 C31 C27 C16 C15 0.000 0.000 0 -RTB CONST_33 C27 C16 N3 RU 0.000 0.000 0 -RTB CONST_34 C16 N3 C12 C22 180.000 0.000 0 -RTB CONST_35 C27 C16 C15 C14 180.000 0.000 0 -RTB CONST_36 C16 C15 C14 C13 0.000 0.000 0 -RTB CONST_37 C15 C14 C13 C12 0.000 0.000 0 +RTB const_0 C8 C7 N2 C11 0.000 0.0 1 +RTB const_1 C10 C11 N2 C7 0.000 0.0 1 +RTB const_2 N3 C12 C13 C14 0.000 0.0 1 +RTB sp2_sp2_1 N3 C12 C22 N5 180.000 5.0 2 +RTB const_3 C12 C13 C14 C15 0.000 0.0 1 +RTB const_4 C13 C14 C15 C16 0.000 0.0 1 +RTB const_5 C14 C15 C16 N3 0.000 0.0 1 +RTB sp2_sp2_2 N3 C16 C27 N6 180.000 5.0 2 +RTB const_6 N4 C17 C18 C19 0.000 0.0 1 +RTB const_7 C17 C18 C19 C20 0.000 0.0 1 +RTB const_8 C18 C19 C20 C21 0.000 0.0 1 +RTB const_9 C19 C20 C21 N4 0.000 0.0 1 +RTB const_10 C19 C20 C32 C33 180.000 0.0 1 +RTB const_11 C13 C12 N3 C16 0.000 0.0 1 +RTB const_12 C15 C16 N3 C12 0.000 0.0 1 +RTB const_13 N5 C22 C26 C25 0.000 0.0 1 +RTB const_14 N5 C23 C24 C25 0.000 0.0 1 +RTB const_15 C23 C24 C25 C26 0.000 0.0 1 +RTB const_16 C24 C25 C26 C22 0.000 0.0 1 +RTB const_17 N6 C27 C31 C30 0.000 0.0 1 +RTB const_18 N6 C28 C29 C30 0.000 0.0 1 +RTB const_19 C28 C29 C30 C31 0.000 0.0 1 +RTB const_20 C29 C30 C31 C27 0.000 0.0 1 +RTB const_21 C18 C17 N4 C21 0.000 0.0 1 +RTB const_22 C11 C21 N4 C17 180.000 0.0 1 +RTB const_23 C20 C32 C33 C10 0.000 0.0 1 +RTB const_24 C12 C22 N5 C23 180.000 0.0 1 +RTB const_25 C24 C23 N5 C22 0.000 0.0 1 +RTB const_26 C16 C27 N6 C28 180.000 0.0 1 +RTB const_27 C29 C28 N6 C27 0.000 0.0 1 +RTB const_28 N2 C7 C8 C9 0.000 0.0 1 +RTB const_29 C7 C8 C9 C10 0.000 0.0 1 +RTB const_30 C11 C10 C9 C8 0.000 0.0 1 +RTB const_31 C9 C10 C33 C32 180.000 0.0 1 +RTB const_32 C9 C10 C11 N2 0.000 0.0 1 +RTB const_33 N2 C11 C21 N4 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RTB plan-1 N2 0.020 -RTB plan-1 RU 0.020 -RTB plan-1 C7 0.020 -RTB plan-1 C11 0.020 -RTB plan-1 C8 0.020 -RTB plan-1 C9 0.020 -RTB plan-1 H71 0.020 -RTB plan-1 H81 0.020 -RTB plan-1 C10 0.020 -RTB plan-1 H91 0.020 -RTB plan-1 C33 0.020 -RTB plan-1 C20 0.020 -RTB plan-1 C21 0.020 -RTB plan-1 C32 0.020 -RTB plan-1 C19 0.020 -RTB plan-1 N4 0.020 -RTB plan-1 H321 0.020 -RTB plan-1 H331 0.020 -RTB plan-1 C17 0.020 -RTB plan-1 C18 0.020 -RTB plan-1 H171 0.020 -RTB plan-1 H181 0.020 -RTB plan-1 H191 0.020 -RTB plan-2 N3 0.020 -RTB plan-2 RU 0.020 -RTB plan-2 C12 0.020 -RTB plan-2 C16 0.020 -RTB plan-2 C13 0.020 -RTB plan-2 C14 0.020 -RTB plan-2 C15 0.020 -RTB plan-2 C22 0.020 -RTB plan-2 H131 0.020 -RTB plan-2 H141 0.020 -RTB plan-2 H151 0.020 -RTB plan-2 C27 0.020 -RTB plan-2 N5 0.020 -RTB plan-2 C23 0.020 -RTB plan-2 C24 0.020 -RTB plan-2 C25 0.020 -RTB plan-2 C26 0.020 -RTB plan-2 H231 0.020 -RTB plan-2 H241 0.020 -RTB plan-2 H251 0.020 -RTB plan-2 H261 0.020 -RTB plan-2 N6 0.020 -RTB plan-2 C28 0.020 -RTB plan-2 C29 0.020 -RTB plan-2 C30 0.020 -RTB plan-2 C31 0.020 -RTB plan-2 H281 0.020 -RTB plan-2 H291 0.020 -RTB plan-2 H301 0.020 -RTB plan-2 H311 0.020 +RTB plan-7 RU 0.060 +RTB plan-7 N2 0.060 +RTB plan-7 C7 0.060 +RTB plan-7 C11 0.060 +RTB plan-8 RU 0.060 +RTB plan-8 N3 0.060 +RTB plan-8 C12 0.060 +RTB plan-8 C16 0.060 +RTB plan-9 RU 0.060 +RTB plan-9 N4 0.060 +RTB plan-9 C17 0.060 +RTB plan-9 C21 0.060 +RTB plan-10 RU 0.060 +RTB plan-10 N5 0.060 +RTB plan-10 C22 0.060 +RTB plan-10 C23 0.060 +RTB plan-11 RU 0.060 +RTB plan-11 N6 0.060 +RTB plan-11 C27 0.060 +RTB plan-11 C28 0.060 +RTB plan-1 C10 0.020 +RTB plan-1 C11 0.020 +RTB plan-1 C21 0.020 +RTB plan-1 C33 0.020 +RTB plan-1 C7 0.020 +RTB plan-1 C8 0.020 +RTB plan-1 C9 0.020 +RTB plan-1 H71 0.020 +RTB plan-1 H81 0.020 +RTB plan-1 H91 0.020 +RTB plan-1 N2 0.020 +RTB plan-2 C12 0.020 +RTB plan-2 C13 0.020 +RTB plan-2 C14 0.020 +RTB plan-2 C15 0.020 +RTB plan-2 C16 0.020 +RTB plan-2 C22 0.020 +RTB plan-2 C27 0.020 +RTB plan-2 H131 0.020 +RTB plan-2 H141 0.020 +RTB plan-2 H151 0.020 +RTB plan-2 N3 0.020 +RTB plan-3 C11 0.020 +RTB plan-3 C17 0.020 +RTB plan-3 C18 0.020 +RTB plan-3 C19 0.020 +RTB plan-3 C20 0.020 +RTB plan-3 C21 0.020 +RTB plan-3 C32 0.020 +RTB plan-3 H171 0.020 +RTB plan-3 H181 0.020 +RTB plan-3 H191 0.020 +RTB plan-3 N4 0.020 +RTB plan-4 C10 0.020 +RTB plan-4 C11 0.020 +RTB plan-4 C19 0.020 +RTB plan-4 C20 0.020 +RTB plan-4 C21 0.020 +RTB plan-4 C32 0.020 +RTB plan-4 C33 0.020 +RTB plan-4 C9 0.020 +RTB plan-4 H321 0.020 +RTB plan-4 H331 0.020 +RTB plan-4 N2 0.020 +RTB plan-4 N4 0.020 +RTB plan-5 C12 0.020 +RTB plan-5 C22 0.020 +RTB plan-5 C23 0.020 +RTB plan-5 C24 0.020 +RTB plan-5 C25 0.020 +RTB plan-5 C26 0.020 +RTB plan-5 H231 0.020 +RTB plan-5 H241 0.020 +RTB plan-5 H251 0.020 +RTB plan-5 H261 0.020 +RTB plan-5 N5 0.020 +RTB plan-6 C16 0.020 +RTB plan-6 C27 0.020 +RTB plan-6 C28 0.020 +RTB plan-6 C29 0.020 +RTB plan-6 C30 0.020 +RTB plan-6 C31 0.020 +RTB plan-6 H281 0.020 +RTB plan-6 H291 0.020 +RTB plan-6 H301 0.020 +RTB plan-6 H311 0.020 +RTB plan-6 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RTB ring-1 N2 YES +RTB ring-1 C7 YES +RTB ring-1 C8 YES +RTB ring-1 C9 YES +RTB ring-1 C10 YES +RTB ring-1 C11 YES +RTB ring-2 N3 YES +RTB ring-2 C12 YES +RTB ring-2 C13 YES +RTB ring-2 C14 YES +RTB ring-2 C15 YES +RTB ring-2 C16 YES +RTB ring-3 N4 YES +RTB ring-3 C17 YES +RTB ring-3 C18 YES +RTB ring-3 C19 YES +RTB ring-3 C20 YES +RTB ring-3 C21 YES +RTB ring-4 C10 YES +RTB ring-4 C11 YES +RTB ring-4 C20 YES +RTB ring-4 C21 YES +RTB ring-4 C32 YES +RTB ring-4 C33 YES +RTB ring-5 N5 YES +RTB ring-5 C22 YES +RTB ring-5 C23 YES +RTB ring-5 C24 YES +RTB ring-5 C25 YES +RTB ring-5 C26 YES +RTB ring-6 N6 YES +RTB ring-6 C27 YES +RTB ring-6 C28 YES +RTB ring-6 C29 YES +RTB ring-6 C30 YES +RTB ring-6 C31 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RTB acedrg 311 'dictionary generator' +RTB 'acedrg_database' 12 'data source' +RTB rdkit 2019.09.1 'Chemoinformatics tool' +RTB servalcat 0.4.93 'optimization tool' +RTB metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RTC.cif b/r/RTC.cif index a0a67a238..ef166af85 100644 --- a/r/RTC.cif +++ b/r/RTC.cif @@ -7,25 +7,26 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RTC RTC 'RHENIUM (I) TRICARBONYL ' NON-POLYMER 7 7 . +RTC RTC "RHENIUM (I) TRICARBONYL" NON-POLYMER 6 6 . data_comp_RTC loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RTC O3 O O 0.000 -0.099 -2.859 0.000 -RTC C3 C CSP 0.000 -0.063 -1.856 0.000 -RTC RE RE RE 0.000 0.014 0.292 0.000 -RTC C1 C CSP 0.000 2.162 0.216 0.000 -RTC O1 O O 0.000 3.165 0.180 0.000 -RTC C2 C CSP 0.000 -2.135 0.369 0.000 -RTC O2 O O 0.000 -3.138 0.405 0.000 +RTC RE RE RE RE 6.00 39.180 36.607 61.910 +RTC O1 O1 O O 0 41.726 36.555 60.074 +RTC O2 O2 O O 0 40.968 37.787 64.205 +RTC O3 O3 O O 0 39.953 33.732 62.909 +RTC C1 C1 C C -2 40.737 36.575 60.787 +RTC C2 C2 C C -2 40.273 37.329 63.313 +RTC C3 C3 C C -2 39.652 34.849 62.521 loop_ _chem_comp_tree.comp_id @@ -34,28 +35,40 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type RTC O3 n/a C3 START -RTC C3 O3 RE . -RTC RE C3 C2 . -RTC C1 RE O1 . -RTC O1 C1 . . -RTC C2 RE O2 . -RTC O2 C2 . END +RTC C3 O3 RE . +RTC RE C3 C2 . +RTC C1 RE O1 . +RTC O1 C1 . . +RTC C2 RE O2 . +RTC O2 C2 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RTC O1 O(C) +RTC O2 O(C) +RTC O3 O(C) +RTC C1 C(O) +RTC C2 C(O) +RTC C3 C(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RTC C1 RE single 2.149 0.020 2.149 0.020 -RTC C2 RE single 2.150 0.020 2.150 0.020 -RTC RE C3 single 2.149 0.020 2.149 0.020 -RTC O1 C1 triple 1.130 0.020 1.130 0.020 -RTC O2 C2 triple 1.130 0.020 1.130 0.020 -RTC C3 O3 triple 1.130 0.020 1.130 0.020 +RTC RE C1 SINGLE n 1.92 0.02 1.92 0.02 +RTC RE C2 SINGLE n 1.92 0.02 1.92 0.02 +RTC RE C3 SINGLE n 1.92 0.02 1.92 0.02 +RTC O1 C1 DOUBLE n 1.220 0.0200 1.220 0.0200 +RTC O2 C2 DOUBLE n 1.220 0.0200 1.220 0.0200 +RTC O3 C3 DOUBLE n 1.220 0.0200 1.220 0.0200 loop_ _chem_comp_angle.comp_id @@ -64,23 +77,20 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RTC O3 C3 RE 180.000 3.000 -RTC C3 RE C1 90.027 3.000 -RTC C3 RE C2 89.999 3.000 -RTC C1 RE C2 179.972 3.000 -RTC RE C1 O1 180.000 3.000 -RTC RE C2 O2 180.000 3.000 +RTC RE C1 O1 180.00 5.0 +RTC RE C2 O2 180.00 5.0 +RTC RE C3 O3 180.00 5.0 +RTC C1 RE C3 88.36 1.72 +RTC C1 RE C2 88.36 1.72 +RTC C3 RE C2 88.36 1.72 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -RTC var_1 O3 C3 RE C2 0.000 20.000 1 -RTC var_2 C3 RE C1 O1 0.000 20.000 1 -RTC var_3 C3 RE C2 O2 180.000 20.000 1 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RTC acedrg 311 'dictionary generator' +RTC 'acedrg_database' 12 'data source' +RTC rdkit 2019.09.1 'Chemoinformatics tool' +RTC servalcat 0.4.93 'optimization tool' +RTC metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RU0.cif b/r/RU0.cif index 394b467c8..b0b3be8ec 100644 --- a/r/RU0.cif +++ b/r/RU0.cif @@ -7,95 +7,131 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RU0 RU0 'Tetrakis(acetato)chloridodiruthenium' NON-POLYMER 32 20 . +RU0 RU0 Tetrakis(acetato)chloridodiruthenium(II,III) NON-POLYMER 30 18 . data_comp_RU0 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RU0 CL2 Cl CL 0.000 -2.704 -2.091 1.850 -RU0 RU1 Ru RU 0.000 -1.339 -0.414 0.595 -RU0 O1 O O2 -0.500 -2.433 0.898 1.161 -RU0 O22 O O2 -0.500 -0.303 -0.174 2.047 -RU0 C2 C C 0.000 0.884 0.660 1.950 -RU0 C20 C CH3 0.000 1.915 0.636 3.039 -RU0 H9 H H 0.000 1.922 1.570 3.538 -RU0 H20A H H 0.000 2.869 0.453 2.617 -RU0 H20 H H 0.000 1.682 -0.131 3.730 -RU0 O33 O O2 -0.500 -2.375 -0.658 -0.857 -RU0 C3 C C 0.000 -1.953 -0.084 -2.123 -RU0 C30 C CH3 0.000 -2.473 -0.631 -3.420 -RU0 H12 H H 0.000 -1.927 -1.499 -3.681 -RU0 H30A H H 0.000 -2.362 0.098 -4.180 -RU0 H30 H H 0.000 -3.498 -0.877 -3.313 -RU0 O7 O O2 -0.500 -0.246 -1.729 0.032 -RU0 C7 C C 0.000 0.917 -1.408 -0.779 -RU0 C8 C CH3 0.000 1.897 -2.481 -1.149 -RU0 H6 H H 0.000 1.688 -2.828 -2.127 -RU0 H5 H H 0.000 1.817 -3.284 -0.463 -RU0 H4 H H 0.000 2.880 -2.087 -1.117 -RU0 O8 O O2 -0.500 1.125 -0.041 -1.230 -RU0 RU2 Ru RU 0.000 0.027 1.268 -0.663 -RU0 O2 O O2 -0.500 1.065 1.512 0.787 -RU0 O3 O O2 -0.500 -1.011 1.022 -2.113 -RU0 CL1 Cl CL 0.000 1.387 2.948 -1.918 -RU0 O11 O O2 -0.500 -1.069 2.579 -0.096 -RU0 C1 C C 0.000 -2.047 2.280 0.937 -RU0 C6 C CH3 0.000 -2.643 3.381 1.761 -RU0 H3 H H 0.000 -3.095 2.970 2.627 -RU0 H2 H H 0.000 -1.882 4.058 2.050 -RU0 H1 H H 0.000 -3.374 3.894 1.192 +RU0 RU1 RU1 RU RU 3.00 -34.046 -3.655 -23.222 +RU0 RU2 RU2 RU RU 3.00 -33.896 -2.499 -21.539 +RU0 C1 C1 C C 0 -34.678 -5.130 -20.943 +RU0 O1 O1 O OC -1 -34.886 -5.218 -22.174 +RU0 C2 C2 C C 0 -31.443 -3.498 -22.366 +RU0 O2 O2 O OC -1 -31.830 -2.649 -21.531 +RU0 C3 C3 C C 0 -36.524 -2.681 -22.549 +RU0 O3 O3 O O 0 -35.966 -2.310 -21.490 +RU0 O11 O11 O O 0 -33.995 -4.230 -20.402 +RU0 C20 C20 C CH3 0 -30.025 -3.419 -22.858 +RU0 O22 O22 O O 0 -32.168 -4.408 -22.823 +RU0 C30 C30 C CH3 0 -38.017 -2.862 -22.538 +RU0 O33 O33 O OC -1 -35.922 -2.915 -23.619 +RU0 C6 C6 C CH3 0 -35.293 -6.180 -20.061 +RU0 O7 O7 O O 0 -33.219 -2.099 -24.305 +RU0 O8 O8 O OC -1 -33.766 -0.752 -22.641 +RU0 C7 C7 C C 0 -33.632 -1.005 -23.858 +RU0 C8 C8 C CH3 0 -33.993 0.074 -24.841 +RU0 CL1 CL1 CL CL -1 -33.773 -1.238 -19.572 +RU0 CL2 CL2 CL CL -1 -34.142 -4.940 -25.175 +RU0 H20 H20 H H 0 -29.568 -2.682 -22.425 +RU0 H20A H20A H H 0 -30.020 -3.278 -23.817 +RU0 H9 H9 H H 0 -29.563 -4.246 -22.654 +RU0 H30 H30 H H 0 -38.368 -2.635 -21.663 +RU0 H30A H30A H H 0 -38.234 -3.784 -22.740 +RU0 H12 H12 H H 0 -38.419 -2.284 -23.203 +RU0 H1 H1 H H 0 -35.079 -5.997 -19.134 +RU0 H2 H2 H H 0 -34.947 -7.052 -20.302 +RU0 H3 H3 H H 0 -36.256 -6.176 -20.173 +RU0 H4 H4 H H 0 -33.868 -0.251 -25.745 +RU0 H5 H5 H H 0 -33.426 0.847 -24.698 +RU0 H6 H6 H H 0 -34.920 0.329 -24.717 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RU0 C1 C(CH3)(O)2 +RU0 O1 O(CCO) +RU0 C2 C(CH3)(O)2 +RU0 O2 O(CCO) +RU0 C3 C(CH3)(O)2 +RU0 O3 O(CCO) +RU0 O11 O(CCO) +RU0 C20 C(COO)(H)3 +RU0 O22 O(CCO) +RU0 C30 C(COO)(H)3 +RU0 O33 O(CCO) +RU0 C6 C(COO)(H)3 +RU0 O7 O(CCO) +RU0 O8 O(CCO) +RU0 C7 C(CH3)(O)2 +RU0 C8 C(COO)(H)3 +RU0 CL1 Cl +RU0 CL2 Cl +RU0 H20 H(CCHH) +RU0 H20A H(CCHH) +RU0 H9 H(CCHH) +RU0 H30 H(CCHH) +RU0 H30A H(CCHH) +RU0 H12 H(CCHH) +RU0 H1 H(CCHH) +RU0 H2 H(CCHH) +RU0 H3 H(CCHH) +RU0 H4 H(CCHH) +RU0 H5 H(CCHH) +RU0 H6 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RU0 CL2 RU1 metal 2.500 0.020 2.500 0.020 -RU0 RU1 O1 metal 1.800 0.020 1.800 0.020 -RU0 RU1 O22 metal 1.800 0.020 1.800 0.020 -RU0 RU1 O33 metal 1.800 0.020 1.800 0.020 -RU0 RU1 O7 metal 1.800 0.020 1.800 0.020 -RU0 RU1 RU2 metal 2.280 0.020 2.280 0.020 -RU0 O1 C1 deloc 1.454 0.020 1.454 0.020 -RU0 O22 C2 deloc 1.454 0.020 1.454 0.020 -RU0 C2 C20 single 1.500 0.020 1.500 0.020 -RU0 C2 O2 deloc 1.454 0.020 1.454 0.020 -RU0 C20 H9 single 1.089 0.010 0.989 0.005 -RU0 C20 H20A single 1.089 0.010 0.989 0.005 -RU0 C20 H20 single 1.089 0.010 0.989 0.005 -RU0 O33 C3 deloc 1.454 0.020 1.454 0.020 -RU0 C3 C30 single 1.500 0.020 1.500 0.020 -RU0 C3 O3 deloc 1.454 0.020 1.454 0.020 -RU0 C30 H12 single 1.089 0.010 0.989 0.005 -RU0 C30 H30A single 1.089 0.010 0.989 0.005 -RU0 C30 H30 single 1.089 0.010 0.989 0.005 -RU0 O7 C7 deloc 1.454 0.020 1.454 0.020 -RU0 C7 C8 single 1.500 0.020 1.500 0.020 -RU0 C7 O8 deloc 1.454 0.020 1.454 0.020 -RU0 C8 H6 single 1.089 0.010 0.989 0.005 -RU0 C8 H5 single 1.089 0.010 0.989 0.005 -RU0 C8 H4 single 1.089 0.010 0.989 0.005 -RU0 O8 RU2 metal 1.800 0.020 1.800 0.020 -RU0 RU2 O2 metal 1.800 0.020 1.800 0.020 -RU0 RU2 O3 metal 1.800 0.020 1.800 0.020 -RU0 RU2 CL1 metal 2.500 0.020 2.500 0.020 -RU0 RU2 O11 metal 1.800 0.020 1.800 0.020 -RU0 O11 C1 deloc 1.454 0.020 1.454 0.020 -RU0 C1 C6 single 1.500 0.020 1.500 0.020 -RU0 C6 H3 single 1.089 0.010 0.989 0.005 -RU0 C6 H2 single 1.089 0.010 0.989 0.005 -RU0 C6 H1 single 1.089 0.010 0.989 0.005 +RU0 RU1 O1 SINGLE n 2.06 0.07 2.06 0.07 +RU0 RU1 O33 SINGLE n 2.06 0.07 2.06 0.07 +RU0 RU1 O22 SINGLE n 2.06 0.07 2.06 0.07 +RU0 RU1 O7 SINGLE n 2.06 0.07 2.06 0.07 +RU0 RU1 CL2 SINGLE n 2.34 0.01 2.34 0.01 +RU0 O2 RU2 SINGLE n 2.06 0.07 2.06 0.07 +RU0 RU2 O3 SINGLE n 2.06 0.07 2.06 0.07 +RU0 RU2 O11 SINGLE n 2.06 0.07 2.06 0.07 +RU0 RU2 O8 SINGLE n 2.06 0.07 2.06 0.07 +RU0 RU2 CL1 SINGLE n 2.34 0.01 2.34 0.01 +RU0 C1 O11 DOUBLE n 1.251 0.0200 1.251 0.0200 +RU0 C1 C6 SINGLE n 1.502 0.0200 1.502 0.0200 +RU0 C1 O1 SINGLE n 1.251 0.0200 1.251 0.0200 +RU0 C2 O2 SINGLE n 1.251 0.0200 1.251 0.0200 +RU0 C3 O3 DOUBLE n 1.251 0.0200 1.251 0.0200 +RU0 C2 C20 SINGLE n 1.502 0.0200 1.502 0.0200 +RU0 C2 O22 DOUBLE n 1.251 0.0200 1.251 0.0200 +RU0 C3 C30 SINGLE n 1.502 0.0200 1.502 0.0200 +RU0 C3 O33 SINGLE n 1.251 0.0200 1.251 0.0200 +RU0 O7 C7 DOUBLE n 1.251 0.0200 1.251 0.0200 +RU0 O8 C7 SINGLE n 1.251 0.0200 1.251 0.0200 +RU0 C7 C8 SINGLE n 1.502 0.0200 1.502 0.0200 +RU0 C20 H20 SINGLE n 1.092 0.0100 0.969 0.0158 +RU0 C20 H20A SINGLE n 1.092 0.0100 0.969 0.0158 +RU0 C20 H9 SINGLE n 1.092 0.0100 0.969 0.0158 +RU0 C30 H30 SINGLE n 1.092 0.0100 0.969 0.0158 +RU0 C30 H30A SINGLE n 1.092 0.0100 0.969 0.0158 +RU0 C30 H12 SINGLE n 1.092 0.0100 0.969 0.0158 +RU0 C6 H1 SINGLE n 1.092 0.0100 0.969 0.0158 +RU0 C6 H2 SINGLE n 1.092 0.0100 0.969 0.0158 +RU0 C6 H3 SINGLE n 1.092 0.0100 0.969 0.0158 +RU0 C8 H4 SINGLE n 1.092 0.0100 0.969 0.0158 +RU0 C8 H5 SINGLE n 1.092 0.0100 0.969 0.0158 +RU0 C8 H6 SINGLE n 1.092 0.0100 0.969 0.0158 loop_ _chem_comp_angle.comp_id @@ -104,80 +140,70 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RU0 CL2 RU1 O1 90.000 3.000 -RU0 CL2 RU1 O22 90.000 3.000 -RU0 CL2 RU1 O33 90.000 3.000 -RU0 CL2 RU1 O7 90.000 3.000 -RU0 CL2 RU1 RU2 180.000 3.000 -RU0 RU1 O1 C1 120.000 3.000 -RU0 RU1 O22 C2 120.000 3.000 -RU0 RU1 O33 C3 120.000 3.000 -RU0 RU1 O7 C7 120.000 3.000 -RU0 RU1 RU2 O8 90.000 3.000 -RU0 RU1 RU2 O2 90.000 3.000 -RU0 RU1 RU2 O3 90.000 3.000 -RU0 RU1 RU2 CL1 180.000 3.000 -RU0 RU1 RU2 O11 90.000 3.000 -RU0 O1 RU1 O22 90.000 3.000 -RU0 O1 RU1 O33 90.000 3.000 -RU0 O1 RU1 O7 180.000 3.000 -RU0 O1 RU1 RU2 90.000 3.000 -RU0 O1 C1 O11 120.000 3.000 -RU0 O1 C1 C6 120.000 3.000 -RU0 O22 RU1 O33 180.000 3.000 -RU0 O22 RU1 O7 90.000 3.000 -RU0 O22 RU1 RU2 90.000 3.000 -RU0 O22 C2 C20 120.000 3.000 -RU0 O22 C2 O2 120.000 3.000 -RU0 C2 C20 H9 109.470 3.000 -RU0 C2 C20 H20A 109.470 3.000 -RU0 C2 C20 H20 109.470 3.000 -RU0 C2 O2 RU2 120.000 3.000 -RU0 C20 C2 O2 120.000 3.000 -RU0 H9 C20 H20A 109.470 3.000 -RU0 H9 C20 H20 109.470 3.000 -RU0 H20A C20 H20 109.470 3.000 -RU0 O33 RU1 O7 90.000 3.000 -RU0 O33 RU1 RU2 90.000 3.000 -RU0 O33 C3 C30 120.000 3.000 -RU0 O33 C3 O3 120.000 3.000 -RU0 C3 C30 H12 109.470 3.000 -RU0 C3 C30 H30A 109.470 3.000 -RU0 C3 C30 H30 109.470 3.000 -RU0 C3 O3 RU2 120.000 3.000 -RU0 C30 C3 O3 120.000 3.000 -RU0 H12 C30 H30A 109.470 3.000 -RU0 H12 C30 H30 109.470 3.000 -RU0 H30A C30 H30 109.470 3.000 -RU0 O7 RU1 RU2 90.000 3.000 -RU0 O7 C7 C8 120.000 3.000 -RU0 O7 C7 O8 120.000 3.000 -RU0 C7 C8 H6 109.470 3.000 -RU0 C7 C8 H5 109.470 3.000 -RU0 C7 C8 H4 109.470 3.000 -RU0 C7 O8 RU2 120.000 3.000 -RU0 C8 C7 O8 120.000 3.000 -RU0 H6 C8 H5 109.470 3.000 -RU0 H6 C8 H4 109.470 3.000 -RU0 H5 C8 H4 109.470 3.000 -RU0 O8 RU2 O2 90.000 3.000 -RU0 O8 RU2 O3 90.000 3.000 -RU0 O8 RU2 CL1 90.000 3.000 -RU0 O8 RU2 O11 180.000 3.000 -RU0 RU2 O11 C1 120.000 3.000 -RU0 O2 RU2 O3 180.000 3.000 -RU0 O2 RU2 CL1 90.000 3.000 -RU0 O2 RU2 O11 90.000 3.000 -RU0 O3 RU2 CL1 90.000 3.000 -RU0 O3 RU2 O11 90.000 3.000 -RU0 CL1 RU2 O11 90.000 3.000 -RU0 O11 C1 C6 120.000 3.000 -RU0 C1 C6 H3 109.470 3.000 -RU0 C1 C6 H2 109.470 3.000 -RU0 C1 C6 H1 109.470 3.000 -RU0 H3 C6 H2 109.470 3.000 -RU0 H3 C6 H1 109.470 3.000 -RU0 H2 C6 H1 109.470 3.000 +RU0 RU1 O1 C1 109.47 5.0 +RU0 RU1 O33 C3 109.47 5.0 +RU0 RU1 O22 C2 109.47 5.0 +RU0 RU1 O7 C7 109.47 5.0 +RU0 RU2 O2 C2 109.47 5.0 +RU0 RU2 O3 C3 109.47 5.0 +RU0 RU2 O11 C1 109.47 5.0 +RU0 RU2 O8 C7 109.47 5.0 +RU0 O11 C1 C6 117.966 3.00 +RU0 O11 C1 O1 124.069 3.00 +RU0 C6 C1 O1 117.966 3.00 +RU0 O2 C2 C20 117.966 3.00 +RU0 O2 C2 O22 124.069 3.00 +RU0 C20 C2 O22 117.966 3.00 +RU0 O3 C3 C30 117.966 3.00 +RU0 O3 C3 O33 124.069 3.00 +RU0 C30 C3 O33 117.966 3.00 +RU0 C2 C20 H20 109.683 1.50 +RU0 C2 C20 H20A 109.683 1.50 +RU0 C2 C20 H9 109.683 1.50 +RU0 H20 C20 H20A 109.386 2.29 +RU0 H20 C20 H9 109.386 2.29 +RU0 H20A C20 H9 109.386 2.29 +RU0 C3 C30 H30 109.683 1.50 +RU0 C3 C30 H30A 109.683 1.50 +RU0 C3 C30 H12 109.683 1.50 +RU0 H30 C30 H30A 109.386 2.29 +RU0 H30 C30 H12 109.386 2.29 +RU0 H30A C30 H12 109.386 2.29 +RU0 C1 C6 H1 109.683 1.50 +RU0 C1 C6 H2 109.683 1.50 +RU0 C1 C6 H3 109.683 1.50 +RU0 H1 C6 H2 109.386 2.29 +RU0 H1 C6 H3 109.386 2.29 +RU0 H2 C6 H3 109.386 2.29 +RU0 O7 C7 O8 124.069 3.00 +RU0 O7 C7 C8 117.966 3.00 +RU0 O8 C7 C8 117.966 3.00 +RU0 C7 C8 H4 109.683 1.50 +RU0 C7 C8 H5 109.683 1.50 +RU0 C7 C8 H6 109.683 1.50 +RU0 H4 C8 H5 109.386 2.29 +RU0 H4 C8 H6 109.386 2.29 +RU0 H5 C8 H6 109.386 2.29 +RU0 O1 RU1 O33 90.0 5.0 +RU0 O1 RU1 O22 90.0 5.0 +RU0 O1 RU1 O7 180.0 5.0 +RU0 O1 RU1 CL2 90.0 5.0 +RU0 O33 RU1 O22 180.0 5.0 +RU0 O33 RU1 O7 90.0 5.0 +RU0 O33 RU1 CL2 90.0 5.0 +RU0 O22 RU1 O7 90.0 5.0 +RU0 O22 RU1 CL2 90.0 5.0 +RU0 O7 RU1 CL2 90.0 5.0 +RU0 O2 RU2 O3 180.0 5.0 +RU0 O2 RU2 O11 90.0 5.0 +RU0 O2 RU2 O8 90.0 5.0 +RU0 O2 RU2 CL1 90.0 5.0 +RU0 O3 RU2 O11 90.0 5.0 +RU0 O3 RU2 O8 90.0 5.0 +RU0 O3 RU2 CL1 90.0 5.0 +RU0 O11 RU2 O8 180.0 5.0 +RU0 O11 RU2 CL1 90.0 5.0 +RU0 O8 RU2 CL1 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -189,62 +215,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RU0 var_13 RU1 O1 C1 O11 180.000 20.000 3 -RU0 var_20 RU1 O22 C2 O2 180.000 20.000 3 -RU0 var_17 RU1 O33 C3 O3 180.000 20.000 3 -RU0 var_9 RU1 O7 C7 O8 180.000 20.000 3 -RU0 var_6 RU1 RU2 O8 C7 0.000 20.000 3 -RU0 var_18 RU1 RU2 O2 C2 0.000 20.000 3 -RU0 var_14 RU1 RU2 O3 C3 0.000 20.000 3 -RU0 var_10 RU1 RU2 O11 C1 0.000 20.000 3 -RU0 var_1 O1 RU1 RU2 O11 0.000 20.000 3 -RU0 var_11 O1 C1 O11 RU2 180.000 20.000 3 -RU0 var_3 C2 O22 RU1 RU2 0.000 20.000 3 -RU0 var_19 C20 C2 O2 RU2 180.000 20.000 3 -RU0 var_21 H20 C20 C2 O2 180.000 20.000 3 -RU0 var_15 O33 C3 O3 RU2 180.000 20.000 3 -RU0 var_4 C3 O33 RU1 RU2 0.000 20.000 3 -RU0 var_16 H30 C30 C3 O3 180.000 20.000 3 -RU0 var_7 O7 C7 O8 RU2 180.000 20.000 3 -RU0 var_5 C7 O7 RU1 RU2 0.000 20.000 3 -RU0 var_8 H6 C8 C7 O8 180.000 20.000 3 -RU0 var_2 RU2 RU1 O1 C1 0.000 20.000 3 -RU0 var_12 O11 C1 C6 H1 180.000 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -RU0 chir_01 RU1 CL2 RU2 O1 cross4 O22 O7 O33 . . -RU0 chir_02 RU2 RU1 CL1 O8 cross4 O3 O11 O2 . . +RU0 sp2_sp3_1 O11 C1 C6 H1 0.000 20.0 6 +RU0 sp2_sp3_2 O7 C7 C8 H4 0.000 20.0 6 +RU0 sp2_sp3_3 O2 C2 C20 H20 0.000 20.0 6 +RU0 sp2_sp3_4 O3 C3 C30 H30 0.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RU0 plan-4 O1 0.020 -RU0 plan-4 O11 0.020 -RU0 plan-4 C1 0.020 -RU0 plan-4 C6 0.020 -RU0 plan-1 O22 0.020 -RU0 plan-1 C2 0.020 -RU0 plan-1 C20 0.020 -RU0 plan-1 O2 0.020 -RU0 plan-2 O33 0.020 -RU0 plan-2 C3 0.020 -RU0 plan-2 C30 0.020 -RU0 plan-2 O3 0.020 -RU0 plan-3 O7 0.020 -RU0 plan-3 C7 0.020 -RU0 plan-3 C8 0.020 -RU0 plan-3 O8 0.020 +RU0 plan-1 C1 0.020 +RU0 plan-1 C6 0.020 +RU0 plan-1 O1 0.020 +RU0 plan-1 O11 0.020 +RU0 plan-2 C2 0.020 +RU0 plan-2 C20 0.020 +RU0 plan-2 O2 0.020 +RU0 plan-2 O22 0.020 +RU0 plan-3 C3 0.020 +RU0 plan-3 C30 0.020 +RU0 plan-3 O3 0.020 +RU0 plan-3 O33 0.020 +RU0 plan-4 C7 0.020 +RU0 plan-4 C8 0.020 +RU0 plan-4 O7 0.020 +RU0 plan-4 O8 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RU0 acedrg 311 'dictionary generator' +RU0 'acedrg_database' 12 'data source' +RU0 rdkit 2019.09.1 'Chemoinformatics tool' +RU0 servalcat 0.4.93 'optimization tool' +RU0 metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RU1.cif b/r/RU1.cif index 185b743b0..fc3c0a256 100644 --- a/r/RU1.cif +++ b/r/RU1.cif @@ -7,20 +7,24 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RU1 RU1 'bis(oxidaniumylidynemethyl)ruthenium' NON-POLYMER 5 5 . +RU1 RU1 bis(oxidaniumylidynemethyl)ruthenium(2+) NON-POLYMER 4 4 . data_comp_RU1 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -RU1 O2 O O 0.000 -RU1 C2 C C1 0.000 -RU1 RU RU RU 0.000 -RU1 C1 C C1 0.000 -RU1 O1 O O 0.000 +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RU1 RU RU RU RU 4.00 18.676 -6.517 38.376 +RU1 O1 O1 O O 0 16.941 -7.953 36.216 +RU1 C1 C1 C C -2 17.620 -7.391 37.061 +RU1 C2 C2 C C -2 17.771 -7.478 39.742 +RU1 O2 O2 O O 0 17.190 -8.096 40.619 loop_ _chem_comp_tree.comp_id @@ -29,24 +33,34 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type RU1 O2 n/a C2 START -RU1 C2 O2 RU . -RU1 RU C2 C1 . -RU1 C1 RU O1 . -RU1 O1 C1 . END +RU1 C2 O2 RU . +RU1 RU C2 C1 . +RU1 C1 RU O1 . +RU1 O1 C1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RU1 O1 O(C) +RU1 C1 C(O) +RU1 C2 C(O) +RU1 O2 O(C) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RU1 O1 C1 triple 1.220 0.020 1.220 0.020 -RU1 C1 RU metal 1.990 0.020 1.990 0.020 -RU1 RU C2 metal 1.990 0.020 1.990 0.020 -RU1 C2 O2 triple 1.220 0.020 1.220 0.020 +RU1 C1 RU SINGLE n 1.9 0.05 1.9 0.05 +RU1 RU C2 SINGLE n 1.9 0.05 1.9 0.05 +RU1 O1 C1 DOUBLE n 1.220 0.0200 1.220 0.0200 +RU1 C2 O2 DOUBLE n 1.220 0.0200 1.220 0.0200 loop_ _chem_comp_angle.comp_id @@ -55,42 +69,17 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RU1 O2 C2 RU 180.000 3.000 -RU1 C2 RU C1 180.000 3.000 -RU1 C2 RU C1 90.000 3.000 -RU1 RU C1 O1 180.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -RU1 var_1 O2 C2 RU C1 0.000 20.000 3 -RU1 var_2 C2 RU C1 O1 0.000 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -RU1 chir_01 RU C2 C1 . cross0 +RU1 RU C1 O1 180.00 5.0 +RU1 RU C2 O2 180.00 5.0 +RU1 C1 RU C2 90.0 5.0 loop_ -_chem_comp_plane_atom.comp_id -_chem_comp_plane_atom.plane_id -_chem_comp_plane_atom.atom_id -_chem_comp_plane_atom.dist_esd -RU1 plan-1 C1 0.020 -RU1 plan-1 O1 0.020 -RU1 plan-1 RU 0.020 -RU1 plan-2 C2 0.020 -RU1 plan-2 RU 0.020 -RU1 plan-2 O2 0.020 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RU1 acedrg 311 'dictionary generator' +RU1 'acedrg_database' 12 'data source' +RU1 rdkit 2019.09.1 'Chemoinformatics tool' +RU1 servalcat 0.4.93 'optimization tool' +RU1 metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RU2.cif b/r/RU2.cif index cf41881a7..b59bbd6d3 100644 --- a/r/RU2.cif +++ b/r/RU2.cif @@ -7,36 +7,37 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RU2 RU2 'pentakis(oxidaniumyl)-(oxidaniumylid' NON-POLYMER 18 8 . +RU2 RU2 pentakis(oxidaniumyl)-(oxidaniumylidynemethyl)ruthenium NON-POLYMER 17 7 . data_comp_RU2 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RU2 O2 O O 1.000 -0.262 0.080 -0.092 -RU2 C2 C CSP 0.000 -1.283 0.090 -0.117 -RU2 RU RU RU 0.000 -3.122 0.097 -0.148 -RU2 O6 O O 1.000 -3.100 1.816 0.539 -RU2 H3 H H 0.000 -3.889 2.336 0.764 -RU2 H2 H H 0.000 -2.245 2.304 0.637 -RU2 O1 O O 1.000 -3.112 -1.613 -0.828 -RU2 H10 H H 0.000 -2.263 -2.002 -1.146 -RU2 H5 H H 0.000 -3.866 -2.231 -0.788 -RU2 O5 O O 1.000 -3.137 -0.568 1.575 -RU2 H8 H H 0.000 -3.376 -1.495 1.791 -RU2 H6 H H 0.000 -2.496 -0.195 2.259 -RU2 O4 O O 1.000 -4.963 0.125 -0.165 -RU2 H11 H H 0.000 -5.465 0.032 -0.989 -RU2 H7 H H 0.000 -5.461 0.523 0.571 -RU2 O3 O O 1.000 -3.082 0.798 -1.854 -RU2 H9 H H 0.000 -2.448 1.548 -2.071 -RU2 H1 H H 0.000 -3.319 0.290 -2.659 +RU2 RU RU RU RU 2.00 0.166 0.003 0.001 +RU2 O3 O3 O OH2 0 0.054 0.745 -1.938 +RU2 C2 C2 C C -2 -1.674 0.013 0.043 +RU2 O2 O2 O O 0 -2.894 0.020 0.070 +RU2 O1 O1 O OH2 0 0.132 1.945 0.745 +RU2 O5 O5 O OH2 0 0.162 -0.739 1.945 +RU2 O4 O4 O OH2 0 2.206 0.005 -0.063 +RU2 O6 O6 O OH2 0 0.084 -1.939 -0.739 +RU2 H1 H1 H H 0 -0.589 1.319 -1.991 +RU2 H9 H9 H H 0 0.786 1.160 -2.130 +RU2 H5 H5 H H 0 -0.507 2.021 1.320 +RU2 H10 H10 H H 0 0.872 2.108 1.158 +RU2 H6 H6 H H 0 -0.556 -1.196 2.088 +RU2 H8 H8 H H 0 0.831 -1.273 2.056 +RU2 H7 H7 H H 0 2.471 -0.342 -0.808 +RU2 H11 H11 H H 0 2.523 -0.483 0.575 +RU2 H2 H2 H H 0 -0.592 -2.017 -1.269 +RU2 H3 H3 H H 0 0.795 -2.101 -1.202 loop_ _chem_comp_tree.comp_id @@ -44,51 +45,74 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -RU2 O2 n/a C2 START -RU2 C2 O2 RU . -RU2 RU C2 O3 . -RU2 O6 RU H2 . -RU2 H3 O6 . . -RU2 H2 O6 . . -RU2 O1 RU H5 . -RU2 H10 O1 . . -RU2 H5 O1 . . -RU2 O5 RU H6 . -RU2 H8 O5 . . -RU2 H6 O5 . . -RU2 O4 RU H7 . -RU2 H11 O4 . . -RU2 H7 O4 . . -RU2 O3 RU H1 . -RU2 H9 O3 . . -RU2 H1 O3 . END +RU2 O2 n/a C2 START +RU2 C2 O2 RU . +RU2 RU C2 O3 . +RU2 O6 RU H2 . +RU2 H3 O6 . . +RU2 H2 O6 . . +RU2 O1 RU H5 . +RU2 H10 O1 . . +RU2 H5 O1 . . +RU2 O5 RU H6 . +RU2 H8 O5 . . +RU2 H6 O5 . . +RU2 O4 RU H7 . +RU2 H11 O4 . . +RU2 H7 O4 . . +RU2 O3 RU H1 . +RU2 H9 O3 . . +RU2 H1 O3 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RU2 O3 O(H)2 +RU2 C2 C(O) +RU2 O2 O(C) +RU2 O1 O(H)2 +RU2 O5 O(H)2 +RU2 O4 O(H)2 +RU2 O6 O(H)2 +RU2 H1 H(OH) +RU2 H9 H(OH) +RU2 H5 H(OH) +RU2 H10 H(OH) +RU2 H6 H(OH) +RU2 H8 H(OH) +RU2 H7 H(OH) +RU2 H11 H(OH) +RU2 H2 H(OH) +RU2 H3 H(OH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RU2 O3 RU single 1.841 0.020 1.841 0.020 -RU2 RU C2 single 1.831 0.020 1.831 0.020 -RU2 O1 RU single 1.840 0.020 1.840 0.020 -RU2 O5 RU single 1.840 0.020 1.840 0.020 -RU2 C2 O2 triple 1.003 0.020 1.003 0.020 -RU2 O4 RU single 1.840 0.020 1.840 0.020 -RU2 H1 O3 single 0.970 0.012 0.967 0.020 -RU2 H5 O1 single 0.970 0.012 0.967 0.020 -RU2 H6 O5 single 0.970 0.012 0.967 0.020 -RU2 H7 O4 single 0.970 0.012 0.967 0.020 -RU2 H10 O1 single 0.970 0.012 0.968 0.020 -RU2 H11 O4 single 0.970 0.012 0.967 0.020 -RU2 H9 O3 single 0.970 0.012 0.968 0.020 -RU2 H8 O5 single 0.970 0.012 0.967 0.020 -RU2 O6 RU single 1.839 0.020 1.839 0.020 -RU2 H2 O6 single 0.970 0.012 0.967 0.020 -RU2 H3 O6 single 0.970 0.012 0.968 0.020 +RU2 RU O3 SINGLE n 2.08 0.01 2.08 0.01 +RU2 RU C2 SINGLE n 1.84 0.02 1.84 0.02 +RU2 RU O1 SINGLE n 2.08 0.01 2.08 0.01 +RU2 RU O5 SINGLE n 2.08 0.01 2.08 0.01 +RU2 RU O4 SINGLE n 2.04 0.03 2.04 0.03 +RU2 RU O6 SINGLE n 2.08 0.01 2.08 0.01 +RU2 C2 O2 DOUBLE n 1.220 0.0200 1.220 0.0200 +RU2 O3 H1 SINGLE n 0.972 0.0180 0.863 0.0200 +RU2 O3 H9 SINGLE n 0.972 0.0180 0.863 0.0200 +RU2 O1 H5 SINGLE n 0.972 0.0180 0.863 0.0200 +RU2 O1 H10 SINGLE n 0.972 0.0180 0.863 0.0200 +RU2 O5 H6 SINGLE n 0.972 0.0180 0.863 0.0200 +RU2 O5 H8 SINGLE n 0.972 0.0180 0.863 0.0200 +RU2 O4 H7 SINGLE n 0.972 0.0180 0.863 0.0200 +RU2 O4 H11 SINGLE n 0.972 0.0180 0.863 0.0200 +RU2 O6 H2 SINGLE n 0.972 0.0180 0.863 0.0200 +RU2 O6 H3 SINGLE n 0.972 0.0180 0.863 0.0200 loop_ _chem_comp_angle.comp_id @@ -97,66 +121,45 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RU2 O2 C2 RU 179.948 3.000 -RU2 C2 RU O6 90.000 3.000 -RU2 C2 RU O1 90.000 3.000 -RU2 C2 RU O5 90.000 3.000 -RU2 C2 RU O4 180.000 3.000 -RU2 C2 RU O3 90.000 3.000 -RU2 O6 RU O1 180.000 3.000 -RU2 O6 RU O5 90.000 3.000 -RU2 O1 RU O5 90.000 3.000 -RU2 O6 RU O4 90.000 3.000 -RU2 O1 RU O4 90.000 3.000 -RU2 O5 RU O4 90.000 3.000 -RU2 O6 RU O3 90.000 3.000 -RU2 O1 RU O3 90.000 3.000 -RU2 O5 RU O3 180.000 3.000 -RU2 O4 RU O3 90.000 3.000 -RU2 RU O6 H3 113.959 3.000 -RU2 RU O6 H2 114.055 3.000 -RU2 H3 O6 H2 113.993 3.000 -RU2 RU O1 H10 113.979 3.000 -RU2 RU O1 H5 114.003 3.000 -RU2 H10 O1 H5 114.007 3.000 -RU2 RU O5 H8 114.026 3.000 -RU2 RU O5 H6 113.995 3.000 -RU2 H8 O5 H6 114.014 3.000 -RU2 RU O4 H11 114.062 3.000 -RU2 RU O4 H7 113.993 3.000 -RU2 H11 O4 H7 114.028 3.000 -RU2 RU O3 H9 113.945 3.000 -RU2 RU O3 H1 114.004 3.000 -RU2 H9 O3 H1 114.041 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -RU2 var_1 O2 C2 RU O4 180.000 20.000 3 -RU2 var_2 H3 O6 RU C2 0.000 20.000 3 -RU2 var_3 H10 O1 RU C2 0.000 20.000 3 -RU2 var_4 H8 O5 RU C2 0.000 20.000 3 -RU2 var_5 H11 O4 RU O1 0.000 20.000 3 -RU2 var_6 H9 O3 RU C2 0.000 20.000 3 +RU2 RU O3 H1 109.47 5.0 +RU2 RU O3 H9 109.47 5.0 +RU2 RU C2 O2 180.00 5.0 +RU2 RU O1 H5 109.47 5.0 +RU2 RU O1 H10 109.47 5.0 +RU2 RU O5 H6 109.47 5.0 +RU2 RU O5 H8 109.47 5.0 +RU2 RU O4 H7 109.47 5.0 +RU2 RU O4 H11 109.47 5.0 +RU2 RU O6 H2 109.47 5.0 +RU2 RU O6 H3 109.47 5.0 +RU2 H1 O3 H9 107.391 3.00 +RU2 H5 O1 H10 107.391 3.00 +RU2 H6 O5 H8 107.391 3.00 +RU2 H7 O4 H11 107.391 3.00 +RU2 H2 O6 H3 107.391 3.00 +RU2 O3 RU C2 88.44 1.57 +RU2 O3 RU O1 89.96 4.12 +RU2 O3 RU O5 176.64 1.84 +RU2 O3 RU O4 91.55 1.18 +RU2 O3 RU O6 89.96 4.12 +RU2 C2 RU O1 88.44 1.57 +RU2 C2 RU O5 88.44 1.57 +RU2 C2 RU O4 178.85 1.39 +RU2 C2 RU O6 88.44 1.57 +RU2 O1 RU O5 89.96 4.12 +RU2 O1 RU O4 91.55 1.18 +RU2 O1 RU O6 176.64 1.84 +RU2 O5 RU O4 91.55 1.18 +RU2 O5 RU O6 89.96 4.12 +RU2 O4 RU O6 91.55 1.18 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -RU2 chir_01 RU C2 O4 O1 cross4 O3 O6 O5 . . +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RU2 acedrg 311 'dictionary generator' +RU2 'acedrg_database' 12 'data source' +RU2 rdkit 2019.09.1 'Chemoinformatics tool' +RU2 servalcat 0.4.93 'optimization tool' +RU2 metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RU3.cif b/r/RU3.cif new file mode 100644 index 000000000..f076433d6 --- /dev/null +++ b/r/RU3.cif @@ -0,0 +1,236 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RU3 RU3 "ruthenium(6+) formate azanide tetraamino(formato-kappaO)oxidoruthenate(1-) (1/1/4/1)" NON-POLYMER 33 15 . + +data_comp_RU3 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RU3 RU1 RU1 RU RU 7.00 -5.515 -37.103 -26.403 +RU3 RU RU RU RU 7.00 -3.726 -40.049 -26.641 +RU3 N N N N -1 -6.890 -38.686 -26.519 +RU3 C C C C1 0 -7.285 -35.054 -25.897 +RU3 O O O O -2 -4.054 -38.255 -26.167 +RU3 C1 C1 C C1 0 -3.945 -42.785 -27.271 +RU3 N1 N1 N N -1 -5.219 -37.187 -28.481 +RU3 N2 N2 N N -1 -4.204 -35.467 -26.288 +RU3 N3 N3 N N -1 -5.745 -37.065 -24.315 +RU3 N4 N4 N N -1 -5.030 -39.986 -28.288 +RU3 N5 N5 N N -1 -2.146 -39.419 -27.872 +RU3 N6 N6 N N -1 -2.401 -40.178 -25.017 +RU3 N7 N7 N N -1 -5.286 -40.740 -25.415 +RU3 O1 O1 O OC -1 -6.949 -35.933 -26.717 +RU3 O2 O2 O O 0 -6.546 -34.474 -25.080 +RU3 O3 O3 O OC -1 -3.187 -41.813 -27.072 +RU3 O4 O4 O O 0 -4.304 -43.235 -28.374 +RU3 H1 H1 H H 0 -7.719 -38.356 -26.537 +RU3 H2 H2 H H 0 -6.768 -39.169 -27.255 +RU3 H3 H3 H H 0 -8.207 -34.800 -25.895 +RU3 H4 H4 H H 0 -4.284 -43.230 -26.495 +RU3 H5 H5 H H 0 -5.789 -37.754 -28.864 +RU3 H6 H6 H H 0 -4.388 -37.459 -28.656 +RU3 H7 H7 H H 0 -4.304 -35.052 -25.505 +RU3 H8 H8 H H 0 -3.362 -35.757 -26.345 +RU3 H9 H9 H H 0 -6.552 -37.377 -24.098 +RU3 H10 H10 H H 0 -5.130 -37.590 -23.938 +RU3 H11 H11 H H 0 -5.512 -40.725 -28.420 +RU3 H12 H12 H H 0 -4.565 -39.819 -29.030 +RU3 H13 H13 H H 0 -2.447 -38.843 -28.482 +RU3 H14 H14 H H 0 -1.528 -39.008 -27.377 +RU3 H15 H15 H H 0 -2.681 -40.811 -24.455 +RU3 H16 H16 H H 0 -1.590 -40.403 -25.313 +RU3 H17 H17 H H 0 -5.959 -41.063 -25.903 +RU3 H18 H18 H H 0 -4.999 -41.378 -24.861 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RU3 N N(H)2 +RU3 C C(H)(O)2 +RU3 O O +RU3 C1 C(H)(O)2 +RU3 N1 N(H)2 +RU3 N2 N(H)2 +RU3 N3 N(H)2 +RU3 N4 N(H)2 +RU3 N5 N(H)2 +RU3 N6 N(H)2 +RU3 N7 N(H)2 +RU3 O1 O(CHO) +RU3 O2 O(CHO) +RU3 O3 O(CHO) +RU3 O4 O(CHO) +RU3 H1 H(NH) +RU3 H2 H(NH) +RU3 H3 H(COO) +RU3 H4 H(COO) +RU3 H5 H(NH) +RU3 H6 H(NH) +RU3 H7 H(NH) +RU3 H8 H(NH) +RU3 H9 H(NH) +RU3 H10 H(NH) +RU3 H11 H(NH) +RU3 H12 H(NH) +RU3 H13 H(NH) +RU3 H14 H(NH) +RU3 H15 H(NH) +RU3 H16 H(NH) +RU3 H17 H(NH) +RU3 H18 H(NH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RU3 N1 RU1 SINGLE n 2.1 0.01 2.1 0.01 +RU3 N4 RU SINGLE n 2.1 0.01 2.1 0.01 +RU3 N5 RU SINGLE n 2.1 0.01 2.1 0.01 +RU3 O3 RU SINGLE n 1.82 0.05 1.82 0.05 +RU3 O1 RU1 SINGLE n 1.82 0.05 1.82 0.05 +RU3 RU O SINGLE n 1.82 0.05 1.82 0.05 +RU3 RU N7 SINGLE n 2.1 0.01 2.1 0.01 +RU3 RU N6 SINGLE n 2.1 0.01 2.1 0.01 +RU3 N RU1 SINGLE n 2.1 0.01 2.1 0.01 +RU3 RU1 N2 SINGLE n 2.1 0.01 2.1 0.01 +RU3 RU1 O SINGLE n 1.82 0.05 1.82 0.05 +RU3 RU1 N3 SINGLE n 2.1 0.01 2.1 0.01 +RU3 C1 O4 DOUBLE n 1.245 0.0200 1.245 0.0200 +RU3 C1 O3 SINGLE n 1.245 0.0200 1.245 0.0200 +RU3 C O1 SINGLE n 1.245 0.0200 1.245 0.0200 +RU3 C O2 DOUBLE n 1.245 0.0200 1.245 0.0200 +RU3 N H1 SINGLE n 1.013 0.0120 0.892 0.0200 +RU3 N H2 SINGLE n 1.013 0.0120 0.892 0.0200 +RU3 C H3 SINGLE n 1.085 0.0150 0.956 0.0200 +RU3 C1 H4 SINGLE n 1.085 0.0150 0.956 0.0200 +RU3 N1 H5 SINGLE n 1.013 0.0120 0.892 0.0200 +RU3 N1 H6 SINGLE n 1.013 0.0120 0.892 0.0200 +RU3 N2 H7 SINGLE n 1.013 0.0120 0.892 0.0200 +RU3 N2 H8 SINGLE n 1.013 0.0120 0.892 0.0200 +RU3 N3 H9 SINGLE n 1.013 0.0120 0.892 0.0200 +RU3 N3 H10 SINGLE n 1.013 0.0120 0.892 0.0200 +RU3 N4 H11 SINGLE n 1.013 0.0120 0.892 0.0200 +RU3 N4 H12 SINGLE n 1.013 0.0120 0.892 0.0200 +RU3 N5 H13 SINGLE n 1.013 0.0120 0.892 0.0200 +RU3 N5 H14 SINGLE n 1.013 0.0120 0.892 0.0200 +RU3 N6 H15 SINGLE n 1.013 0.0120 0.892 0.0200 +RU3 N6 H16 SINGLE n 1.013 0.0120 0.892 0.0200 +RU3 N7 H17 SINGLE n 1.013 0.0120 0.892 0.0200 +RU3 N7 H18 SINGLE n 1.013 0.0120 0.892 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RU3 RU1 N1 H5 109.47 5.0 +RU3 RU1 N1 H6 109.47 5.0 +RU3 RU1 O1 C 109.47 5.0 +RU3 RU1 N H1 109.47 5.0 +RU3 RU1 N H2 109.47 5.0 +RU3 RU1 N2 H7 109.47 5.0 +RU3 RU1 N2 H8 109.47 5.0 +RU3 RU1 O RU 109.47 5.0 +RU3 RU1 N3 H9 109.47 5.0 +RU3 RU1 N3 H10 109.47 5.0 +RU3 RU N4 H11 109.47 5.0 +RU3 RU N4 H12 109.47 5.0 +RU3 RU N5 H13 109.47 5.0 +RU3 RU N5 H14 109.47 5.0 +RU3 RU O3 C1 109.47 5.0 +RU3 RU N7 H17 109.47 5.0 +RU3 RU N7 H18 109.47 5.0 +RU3 RU N6 H15 109.47 5.0 +RU3 RU N6 H16 109.47 5.0 +RU3 H1 N H2 108.363 3.00 +RU3 O1 C O2 126.756 2.11 +RU3 O1 C H3 116.622 1.74 +RU3 O2 C H3 116.622 1.74 +RU3 O4 C1 O3 126.756 2.11 +RU3 O4 C1 H4 116.622 1.74 +RU3 O3 C1 H4 116.622 1.74 +RU3 H5 N1 H6 108.363 3.00 +RU3 H7 N2 H8 108.363 3.00 +RU3 H9 N3 H10 108.363 3.00 +RU3 H11 N4 H12 108.363 3.00 +RU3 H13 N5 H14 108.363 3.00 +RU3 H15 N6 H16 108.363 3.00 +RU3 H17 N7 H18 108.363 3.00 +RU3 N7 RU O3 90.0 2.86 +RU3 N7 RU O 90.0 2.86 +RU3 N7 RU N4 89.98 1.19 +RU3 N7 RU N5 177.61 1.23 +RU3 N7 RU N6 89.98 1.19 +RU3 O3 RU O 174.97 5.13 +RU3 O3 RU N4 90.0 2.86 +RU3 O3 RU N5 90.0 2.86 +RU3 O3 RU N6 90.0 2.86 +RU3 O RU N4 90.0 2.86 +RU3 O RU N5 90.0 2.86 +RU3 O RU N6 90.0 2.86 +RU3 N4 RU N5 89.98 1.19 +RU3 N4 RU N6 177.61 1.23 +RU3 N5 RU N6 89.98 1.19 +RU3 N RU1 N1 89.98 1.19 +RU3 N RU1 O1 90.0 2.86 +RU3 N RU1 O 90.0 2.86 +RU3 N RU1 N2 177.61 1.23 +RU3 N RU1 N3 89.98 1.19 +RU3 N1 RU1 O1 90.0 2.86 +RU3 N1 RU1 O 90.0 2.86 +RU3 N1 RU1 N2 89.98 1.19 +RU3 N1 RU1 N3 177.61 1.23 +RU3 O1 RU1 O 174.97 5.13 +RU3 O1 RU1 N2 90.0 2.86 +RU3 O1 RU1 N3 90.0 2.86 +RU3 O RU1 N2 90.0 2.86 +RU3 O RU1 N3 90.0 2.86 +RU3 N2 RU1 N3 89.98 1.19 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +RU3 plan-1 C 0.020 +RU3 plan-1 H3 0.020 +RU3 plan-1 O1 0.020 +RU3 plan-1 O2 0.020 +RU3 plan-2 C1 0.020 +RU3 plan-2 H4 0.020 +RU3 plan-2 O3 0.020 +RU3 plan-2 O4 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RU3 acedrg 311 'dictionary generator' +RU3 'acedrg_database' 12 'data source' +RU3 rdkit 2019.09.1 'Chemoinformatics tool' +RU3 servalcat 0.4.93 'optimization tool' +RU3 metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RU7.cif b/r/RU7.cif index e46d387a7..efd0b6271 100644 --- a/r/RU7.cif +++ b/r/RU7.cif @@ -7,45 +7,46 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RU7 RU7 'PARA-CYMENE RUTHENIUM CHLORIDE ' NON-POLYMER 27 13 . +RU7 RU7 "PARA-CYMENE RUTHENIUM CHLORIDE" NON-POLYMER 26 12 . data_comp_RU7 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RU7 CL2 CL CL 0.000 -8.724 11.829 12.328 -RU7 RU1 RU RU 0.000 -8.097 10.201 13.885 -RU7 CL1 CL CL 0.000 -5.803 10.860 13.429 -RU7 C5 C CH1 0.000 -8.866 8.692 15.566 -RU7 H5 H H 0.000 -8.803 8.987 16.623 -RU7 C6 C CH1 0.000 -7.739 8.142 14.939 -RU7 H6 H H 0.000 -6.820 7.987 15.521 -RU7 C3 C CH1 0.000 -9.915 8.973 13.420 -RU7 H3 H H 0.000 -10.717 9.409 12.808 -RU7 C2 C CH1 0.000 -8.794 8.419 12.788 -RU7 H2 H H 0.000 -8.739 8.394 11.691 -RU7 C1 C CT 0.000 -7.700 8.007 13.550 -RU7 C7 C CH3 0.000 -6.490 7.426 12.854 -RU7 H73 H H 0.000 -5.673 8.090 12.960 -RU7 H72 H H 0.000 -6.249 6.493 13.291 -RU7 H71 H H 0.000 -6.708 7.292 11.827 -RU7 C4 C CT 0.000 -9.961 9.113 14.801 -RU7 C8 C CH1 0.000 -11.195 9.679 15.413 -RU7 H8 H H 0.000 -11.843 10.039 14.601 -RU7 C9 C CH3 0.000 -10.940 10.838 16.359 -RU7 H93 H H 0.000 -10.029 11.310 16.099 -RU7 H92 H H 0.000 -11.733 11.535 16.283 -RU7 H91 H H 0.000 -10.881 10.475 17.352 -RU7 C10 C CH3 0.000 -11.931 8.552 16.141 -RU7 H103 H H 0.000 -11.343 8.212 16.954 -RU7 H102 H H 0.000 -12.859 8.911 16.504 -RU7 H101 H H 0.000 -12.102 7.749 15.471 +RU7 RU1 RU1 RU RU 2.00 -8.169 10.136 14.043 +RU7 C10 C10 C CH3 0 -11.964 8.677 16.282 +RU7 C8 C8 C CH1 0 -11.220 9.719 15.431 +RU7 C9 C9 C CH3 0 -10.967 11.013 16.222 +RU7 C4 C4 C CR6 0 -9.959 9.142 14.771 +RU7 C5 C5 C CR16 0 -8.847 8.733 15.527 +RU7 C6 C6 C CR16 0 -7.713 8.211 14.911 +RU7 C3 C3 C CR16 0 -9.889 9.018 13.378 +RU7 C2 C2 C CR16 0 -8.753 8.497 12.766 +RU7 C1 C1 C CR6 0 -7.652 8.087 13.520 +RU7 C7 C7 C CH3 0 -6.421 7.523 12.845 +RU7 CL1 CL1 CL CL -1 -5.858 10.847 13.937 +RU7 CL2 CL2 CL CL -1 -8.658 11.860 12.416 +RU7 H101 H101 H H 0 -11.435 8.455 17.067 +RU7 H102 H102 H H 0 -12.107 7.873 15.754 +RU7 H103 H103 H H 0 -12.824 9.034 16.562 +RU7 H8 H8 H H 0 -11.832 9.961 14.687 +RU7 H91 H91 H H 0 -10.489 11.646 15.660 +RU7 H92 H92 H H 0 -10.434 10.819 17.012 +RU7 H93 H93 H H 0 -11.816 11.404 16.493 +RU7 H5 H5 H H 0 -8.870 8.806 16.468 +RU7 H6 H6 H H 0 -6.977 7.939 15.436 +RU7 H3 H3 H H 0 -10.622 9.286 12.847 +RU7 H2 H2 H H 0 -8.725 8.418 11.826 +RU7 H71 H71 H H 0 -6.681 7.028 12.049 +RU7 H72 H72 H H 0 -5.956 6.924 13.454 +RU7 H73 H73 H H 0 -5.827 8.249 12.592 loop_ _chem_comp_tree.comp_id @@ -53,81 +54,113 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -RU7 CL2 n/a RU1 START -RU7 RU1 CL2 C4 . -RU7 CL1 RU1 . . -RU7 C5 RU1 H5 . -RU7 H5 C5 . . -RU7 C6 RU1 H6 . -RU7 H6 C6 . . -RU7 C3 RU1 H3 . -RU7 H3 C3 . . -RU7 C2 RU1 H2 . -RU7 H2 C2 . . -RU7 C1 RU1 C7 . -RU7 C7 C1 H71 . -RU7 H73 C7 . . -RU7 H72 C7 . . -RU7 H71 C7 . . -RU7 C4 RU1 C8 . -RU7 C8 C4 C10 . -RU7 H8 C8 . . -RU7 C9 C8 H91 . -RU7 H93 C9 . . -RU7 H92 C9 . . -RU7 H91 C9 . . -RU7 C10 C8 H101 . -RU7 H103 C10 . . -RU7 H102 C10 . . -RU7 H101 C10 . END -RU7 C4 C5 . ADD -RU7 C4 C3 . ADD -RU7 C5 C6 . ADD -RU7 C6 C1 . ADD -RU7 C3 C2 . ADD -RU7 C2 C1 . ADD +RU7 CL2 n/a RU1 START +RU7 RU1 CL2 C4 . +RU7 CL1 RU1 . . +RU7 C5 RU1 H5 . +RU7 H5 C5 . . +RU7 C6 RU1 H6 . +RU7 H6 C6 . . +RU7 C3 RU1 H3 . +RU7 H3 C3 . . +RU7 C2 RU1 H2 . +RU7 H2 C2 . . +RU7 C1 RU1 C7 . +RU7 C7 C1 H71 . +RU7 H73 C7 . . +RU7 H72 C7 . . +RU7 H71 C7 . . +RU7 C4 RU1 C8 . +RU7 C8 C4 C10 . +RU7 H8 C8 . . +RU7 C9 C8 H91 . +RU7 H93 C9 . . +RU7 H92 C9 . . +RU7 H91 C9 . . +RU7 C10 C8 H101 . +RU7 H103 C10 . . +RU7 H102 C10 . . +RU7 H101 C10 . END +RU7 C4 C5 . ADD +RU7 C4 C3 . ADD +RU7 C5 C6 . ADD +RU7 C6 C1 . ADD +RU7 C3 C2 . ADD +RU7 C2 C1 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RU7 C10 C(CC[6a]CH)(H)3 +RU7 C8 C(C[6a]C[6a]2)(CH3)2(H) +RU7 C9 C(CC[6a]CH)(H)3 +RU7 C4 C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>} +RU7 C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +RU7 C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +RU7 C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +RU7 C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +RU7 C1 C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,2|H<1>} +RU7 C7 C(C[6a]C[6a]2)(H)3 +RU7 CL1 Cl +RU7 CL2 Cl +RU7 H101 H(CCHH) +RU7 H102 H(CCHH) +RU7 H103 H(CCHH) +RU7 H8 H(CC[6a]CC) +RU7 H91 H(CCHH) +RU7 H92 H(CCHH) +RU7 H93 H(CCHH) +RU7 H5 H(C[6a]C[6a]2) +RU7 H6 H(C[6a]C[6a]2) +RU7 H3 H(C[6a]C[6a]2) +RU7 H2 H(C[6a]C[6a]2) +RU7 H71 H(CC[6a]HH) +RU7 H72 H(CC[6a]HH) +RU7 H73 H(CC[6a]HH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RU7 C10 C8 single 1.524 0.020 1.524 0.020 -RU7 H101 C10 single 1.089 0.010 0.989 0.005 -RU7 H102 C10 single 1.089 0.010 0.989 0.005 -RU7 H103 C10 single 1.089 0.010 0.989 0.005 -RU7 C9 C8 single 1.524 0.020 1.524 0.020 -RU7 C8 C4 single 1.524 0.020 1.524 0.020 -RU7 H8 C8 single 1.089 0.010 0.989 0.005 -RU7 H91 C9 single 1.089 0.010 0.989 0.005 -RU7 H92 C9 single 1.089 0.010 0.989 0.005 -RU7 H93 C9 single 1.089 0.010 0.989 0.005 -RU7 C4 C5 single 1.524 0.020 1.524 0.020 -RU7 C4 C3 double 1.524 0.020 1.524 0.020 -RU7 C4 RU1 single 2.345 0.020 2.345 0.020 -RU7 C5 C6 double 1.524 0.020 1.524 0.020 -RU7 C5 RU1 single 2.386 0.020 2.386 0.020 -RU7 H5 C5 single 1.089 0.010 0.989 0.005 -RU7 C6 C1 single 1.524 0.020 1.524 0.020 -RU7 C6 RU1 single 2.341 0.020 2.341 0.020 -RU7 H6 C6 single 1.089 0.010 0.989 0.005 -RU7 C3 C2 single 1.524 0.020 1.524 0.020 -RU7 C3 RU1 single 2.243 0.020 2.243 0.020 -RU7 H3 C3 single 1.089 0.010 0.989 0.005 -RU7 C2 C1 double 1.524 0.020 1.524 0.020 -RU7 C2 RU1 single 2.206 0.020 2.206 0.020 -RU7 H2 C2 single 1.089 0.010 0.989 0.005 -RU7 C7 C1 single 1.524 0.020 1.524 0.020 -RU7 C1 RU1 single 2.255 0.020 2.255 0.020 -RU7 H71 C7 single 1.089 0.010 0.989 0.005 -RU7 H72 C7 single 1.089 0.010 0.989 0.005 -RU7 H73 C7 single 1.089 0.010 0.989 0.005 -RU7 CL1 RU1 single 2.430 0.020 2.430 0.020 -RU7 RU1 CL2 single 2.338 0.020 2.338 0.020 +RU7 C4 RU1 SINGLE n 2.18 0.02 2.18 0.02 +RU7 C5 RU1 SINGLE n 2.17 0.02 2.17 0.02 +RU7 C6 RU1 SINGLE n 2.19 0.02 2.19 0.02 +RU7 C3 RU1 SINGLE n 2.18 0.02 2.18 0.02 +RU7 C2 RU1 SINGLE n 2.18 0.02 2.18 0.02 +RU7 C1 RU1 SINGLE n 2.18 0.02 2.18 0.02 +RU7 RU1 CL1 SINGLE n 2.42 0.01 2.42 0.01 +RU7 RU1 CL2 SINGLE n 2.42 0.01 2.42 0.01 +RU7 C10 C8 SINGLE n 1.526 0.0144 1.526 0.0144 +RU7 C8 C9 SINGLE n 1.526 0.0144 1.526 0.0144 +RU7 C8 C4 SINGLE n 1.523 0.0118 1.523 0.0118 +RU7 C4 C5 DOUBLE y 1.387 0.0120 1.387 0.0120 +RU7 C4 C3 SINGLE y 1.387 0.0120 1.387 0.0120 +RU7 C5 C6 SINGLE y 1.384 0.0132 1.384 0.0132 +RU7 C6 C1 DOUBLE y 1.382 0.0140 1.382 0.0140 +RU7 C3 C2 DOUBLE y 1.384 0.0132 1.384 0.0132 +RU7 C2 C1 SINGLE y 1.382 0.0140 1.382 0.0140 +RU7 C1 C7 SINGLE n 1.505 0.0200 1.505 0.0200 +RU7 C10 H101 SINGLE n 1.092 0.0100 0.972 0.0148 +RU7 C10 H102 SINGLE n 1.092 0.0100 0.972 0.0148 +RU7 C10 H103 SINGLE n 1.092 0.0100 0.972 0.0148 +RU7 C8 H8 SINGLE n 1.092 0.0100 0.993 0.0145 +RU7 C9 H91 SINGLE n 1.092 0.0100 0.972 0.0148 +RU7 C9 H92 SINGLE n 1.092 0.0100 0.972 0.0148 +RU7 C9 H93 SINGLE n 1.092 0.0100 0.972 0.0148 +RU7 C5 H5 SINGLE n 1.085 0.0150 0.944 0.0143 +RU7 C6 H6 SINGLE n 1.085 0.0150 0.944 0.0143 +RU7 C3 H3 SINGLE n 1.085 0.0150 0.944 0.0143 +RU7 C2 H2 SINGLE n 1.085 0.0150 0.944 0.0143 +RU7 C7 H71 SINGLE n 1.092 0.0100 0.972 0.0144 +RU7 C7 H72 SINGLE n 1.092 0.0100 0.972 0.0144 +RU7 C7 H73 SINGLE n 1.092 0.0100 0.972 0.0144 loop_ _chem_comp_angle.comp_id @@ -136,94 +169,76 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RU7 CL2 RU1 CL1 86.524 3.000 -RU7 CL2 RU1 C5 145.379 3.000 -RU7 CL2 RU1 C6 162.422 3.000 -RU7 CL2 RU1 C3 91.478 3.000 -RU7 CL2 RU1 C2 98.430 3.000 -RU7 CL2 RU1 C1 128.739 3.000 -RU7 CL2 RU1 C4 111.718 3.000 -RU7 CL1 RU1 C5 127.440 3.000 -RU7 CL1 RU1 C6 100.293 3.000 -RU7 C5 RU1 C6 37.602 3.000 -RU7 CL1 RU1 C3 151.033 3.000 -RU7 C5 RU1 C3 62.519 3.000 -RU7 C6 RU1 C3 74.673 3.000 -RU7 CL1 RU1 C2 115.094 3.000 -RU7 C5 RU1 C2 74.788 3.000 -RU7 C6 RU1 C2 63.997 3.000 -RU7 C3 RU1 C2 40.061 3.000 -RU7 CL1 RU1 C1 94.002 3.000 -RU7 C5 RU1 C1 63.003 3.000 -RU7 C6 RU1 C1 38.680 3.000 -RU7 C3 RU1 C1 65.108 3.000 -RU7 C2 RU1 C1 39.940 3.000 -RU7 CL1 RU1 C4 161.748 3.000 -RU7 C5 RU1 C4 37.572 3.000 -RU7 C6 RU1 C4 62.449 3.000 -RU7 C3 RU1 C4 38.727 3.000 -RU7 C2 RU1 C4 64.416 3.000 -RU7 C1 RU1 C4 75.314 3.000 -RU7 RU1 C5 H5 109.500 3.000 -RU7 RU1 C5 C4 69.733 3.000 -RU7 RU1 C5 C6 69.575 3.000 -RU7 C4 C5 C6 111.000 3.000 -RU7 H5 C5 C4 108.340 3.000 -RU7 H5 C5 C6 108.340 3.000 -RU7 RU1 C6 H6 109.500 3.000 -RU7 RU1 C6 C5 72.823 3.000 -RU7 RU1 C6 C1 67.609 3.000 -RU7 C5 C6 C1 111.000 3.000 -RU7 H6 C6 C5 108.340 3.000 -RU7 H6 C6 C1 108.340 3.000 -RU7 RU1 C3 H3 109.500 3.000 -RU7 RU1 C3 C4 74.257 3.000 -RU7 RU1 C3 C2 68.663 3.000 -RU7 C4 C3 C2 111.000 3.000 -RU7 H3 C3 C4 108.340 3.000 -RU7 H3 C3 C2 108.340 3.000 -RU7 RU1 C2 H2 109.500 3.000 -RU7 RU1 C2 C3 71.277 3.000 -RU7 RU1 C2 C1 71.763 3.000 -RU7 C3 C2 C1 111.000 3.000 -RU7 H2 C2 C3 108.340 3.000 -RU7 H2 C2 C1 108.340 3.000 -RU7 RU1 C1 C7 109.500 3.000 -RU7 RU1 C1 C6 73.711 3.000 -RU7 RU1 C1 C2 68.297 3.000 -RU7 C6 C1 C2 111.000 3.000 -RU7 C7 C1 C6 111.000 3.000 -RU7 C7 C1 C2 111.000 3.000 -RU7 C1 C7 H73 109.470 3.000 -RU7 C1 C7 H72 109.470 3.000 -RU7 C1 C7 H71 109.470 3.000 -RU7 H73 C7 H72 109.470 3.000 -RU7 H73 C7 H71 109.470 3.000 -RU7 H72 C7 H71 109.470 3.000 -RU7 RU1 C4 C8 109.500 3.000 -RU7 RU1 C4 C5 72.696 3.000 -RU7 RU1 C4 C3 67.016 3.000 -RU7 C5 C4 C3 111.000 3.000 -RU7 C8 C4 C5 111.000 3.000 -RU7 C8 C4 C3 111.000 3.000 -RU7 C4 C8 H8 108.340 3.000 -RU7 C4 C8 C9 111.000 3.000 -RU7 C4 C8 C10 111.000 3.000 -RU7 H8 C8 C9 108.340 3.000 -RU7 H8 C8 C10 108.340 3.000 -RU7 C9 C8 C10 111.000 3.000 -RU7 C8 C9 H93 109.470 3.000 -RU7 C8 C9 H92 109.470 3.000 -RU7 C8 C9 H91 109.470 3.000 -RU7 H93 C9 H92 109.470 3.000 -RU7 H93 C9 H91 109.470 3.000 -RU7 H92 C9 H91 109.470 3.000 -RU7 C8 C10 H103 109.470 3.000 -RU7 C8 C10 H102 109.470 3.000 -RU7 C8 C10 H101 109.470 3.000 -RU7 H103 C10 H102 109.470 3.000 -RU7 H103 C10 H101 109.470 3.000 -RU7 H102 C10 H101 109.470 3.000 +RU7 C8 C10 H101 109.530 1.50 +RU7 C8 C10 H102 109.530 1.50 +RU7 C8 C10 H103 109.530 1.50 +RU7 H101 C10 H102 109.394 1.50 +RU7 H101 C10 H103 109.394 1.50 +RU7 H102 C10 H103 109.394 1.50 +RU7 C10 C8 C9 110.205 1.68 +RU7 C10 C8 C4 111.981 3.00 +RU7 C10 C8 H8 107.636 1.50 +RU7 C9 C8 C4 111.981 3.00 +RU7 C9 C8 H8 107.636 1.50 +RU7 C4 C8 H8 106.823 3.00 +RU7 C8 C9 H91 109.530 1.50 +RU7 C8 C9 H92 109.530 1.50 +RU7 C8 C9 H93 109.530 1.50 +RU7 H91 C9 H92 109.394 1.50 +RU7 H91 C9 H93 109.394 1.50 +RU7 H92 C9 H93 109.394 1.50 +RU7 C8 C4 C5 121.065 1.83 +RU7 C8 C4 C3 121.065 1.83 +RU7 C5 C4 C3 117.870 1.50 +RU7 C4 C5 C6 120.951 1.50 +RU7 C4 C5 H5 119.452 1.50 +RU7 C6 C5 H5 119.591 1.50 +RU7 C5 C6 C1 121.194 1.50 +RU7 C5 C6 H6 119.528 1.50 +RU7 C1 C6 H6 119.278 1.50 +RU7 C4 C3 C2 120.951 1.50 +RU7 C4 C3 H3 119.452 1.50 +RU7 C2 C3 H3 119.591 1.50 +RU7 C3 C2 C1 121.194 1.50 +RU7 C3 C2 H2 119.528 1.50 +RU7 C1 C2 H2 119.278 1.50 +RU7 C6 C1 C2 117.851 1.50 +RU7 C6 C1 C7 121.074 1.75 +RU7 C2 C1 C7 121.074 1.75 +RU7 C1 C7 H71 109.565 1.50 +RU7 C1 C7 H72 109.565 1.50 +RU7 C1 C7 H73 109.565 1.50 +RU7 H71 C7 H72 109.334 1.91 +RU7 H71 C7 H73 109.334 1.91 +RU7 H72 C7 H73 109.334 1.91 +RU7 C4 RU1 C5 38.0 0.47 +RU7 C4 RU1 C6 68.55 0.56 +RU7 C4 RU1 C3 37.8 0.58 +RU7 C4 RU1 C2 68.2 0.74 +RU7 C4 RU1 C1 80.82 0.81 +RU7 C4 RU1 CL1 156.81 8.56 +RU7 C4 RU1 CL2 109.89 13.32 +RU7 C5 RU1 C6 37.82 0.56 +RU7 C5 RU1 C3 68.37 0.65 +RU7 C5 RU1 C2 80.6 0.79 +RU7 C5 RU1 C1 68.2 0.7 +RU7 C5 RU1 CL1 127.31 16.26 +RU7 C5 RU1 CL2 144.54 16.25 +RU7 C6 RU1 C3 81.03 0.78 +RU7 C6 RU1 C2 68.23 0.71 +RU7 C6 RU1 C1 37.89 0.59 +RU7 C6 RU1 CL1 97.96 10.01 +RU7 C6 RU1 CL2 156.98 8.32 +RU7 C3 RU1 C2 37.84 0.55 +RU7 C3 RU1 C1 68.27 0.62 +RU7 C3 RU1 CL1 145.42 16.14 +RU7 C3 RU1 CL2 90.89 3.7 +RU7 C2 RU1 C1 37.62 0.49 +RU7 C2 RU1 CL1 110.9 13.29 +RU7 C2 RU1 CL2 98.57 10.0 +RU7 C1 RU1 CL1 91.34 4.15 +RU7 C1 RU1 CL2 128.03 16.15 +RU7 CL1 RU1 CL2 87.44 1.28 loop_ _chem_comp_tor.comp_id @@ -235,16 +250,16 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RU7 var_1 CL2 RU1 C5 C4 15.992 20.000 1 -RU7 var_2 CL2 RU1 C6 C5 -102.564 20.000 1 -RU7 var_3 CL2 RU1 C3 C4 -127.315 20.000 1 -RU7 var_4 CL2 RU1 C2 C3 -81.075 20.000 1 -RU7 var_5 CL2 RU1 C1 C7 72.610 20.000 1 -RU7 var_6 RU1 C1 C7 H71 -92.884 20.000 1 -RU7 var_7 CL2 RU1 C4 C8 -50.656 20.000 1 -RU7 var_8 RU1 C4 C8 C10 -166.824 20.000 1 -RU7 var_9 C4 C8 C9 H91 -94.886 20.000 3 -RU7 var_10 C4 C8 C10 H101 -54.506 20.000 3 +RU7 sp3_sp3_1 H101 C10 C8 C9 -60.000 10.0 3 +RU7 sp3_sp3_2 C10 C8 C9 H91 180.000 10.0 3 +RU7 sp2_sp3_1 C5 C4 C8 C10 -90.000 20.0 6 +RU7 const_0 C8 C4 C5 C6 180.000 0.0 1 +RU7 const_1 C2 C3 C4 C8 180.000 0.0 1 +RU7 const_2 C4 C5 C6 C1 0.000 0.0 1 +RU7 const_3 C7 C1 C6 C5 180.000 0.0 1 +RU7 const_4 C1 C2 C3 C4 0.000 0.0 1 +RU7 const_5 C7 C1 C2 C3 180.000 0.0 1 +RU7 sp2_sp3_2 C6 C1 C7 H71 150.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -254,10 +269,45 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -RU7 chir_01 C8 C10 C9 C4 negativ -RU7 chir_02 C4 C8 C5 C3 negativ -RU7 chir_03 C5 C4 C6 RU1 negativ -RU7 chir_04 C6 C5 C1 RU1 negativ -RU7 chir_05 C3 C4 C2 RU1 positiv -RU7 chir_06 C2 C3 C1 RU1 positiv -RU7 chir_07 C1 C6 C2 C7 negativ +RU7 chir_1 C8 C4 C10 C9 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +RU7 plan-1 C1 0.020 +RU7 plan-1 C2 0.020 +RU7 plan-1 C3 0.020 +RU7 plan-1 C4 0.020 +RU7 plan-1 C5 0.020 +RU7 plan-1 C6 0.020 +RU7 plan-1 C7 0.020 +RU7 plan-1 C8 0.020 +RU7 plan-1 H2 0.020 +RU7 plan-1 H3 0.020 +RU7 plan-1 H5 0.020 +RU7 plan-1 H6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RU7 ring-1 C4 YES +RU7 ring-1 C5 YES +RU7 ring-1 C6 YES +RU7 ring-1 C3 YES +RU7 ring-1 C2 YES +RU7 ring-1 C1 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RU7 acedrg 311 'dictionary generator' +RU7 'acedrg_database' 12 'data source' +RU7 rdkit 2019.09.1 'Chemoinformatics tool' +RU7 servalcat 0.4.93 'optimization tool' +RU7 metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RU8.cif b/r/RU8.cif index 299d22775..be2eb76a4 100644 --- a/r/RU8.cif +++ b/r/RU8.cif @@ -7,88 +7,89 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RU8 RU8 '"bis(2,2'-bipyridine-kappa~2~N~1~,N~' NON-POLYMER 70 44 . +RU8 RU8 . NON-POLYMER 69 43 . data_comp_RU8 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RU8 I1 I I 0.000 0.000 0.000 0.000 -RU8 C49 C CH2 0.000 1.795 0.669 -0.859 -RU8 H49 H H 0.000 2.537 0.828 -0.074 -RU8 H49A H H 0.000 1.618 1.609 -1.386 -RU8 C47 C C 0.000 2.274 -0.303 -1.772 -RU8 O48 O O 0.000 1.553 -1.415 -1.930 -RU8 N46 N NH1 0.000 3.371 -0.075 -2.458 -RU8 HN46 H H 0.000 3.815 0.815 -2.284 -RU8 C05 C CR6 0.000 3.970 -0.846 -3.339 -RU8 C03 C CR16 0.000 5.296 -1.277 -3.054 -RU8 H03 H H 0.000 5.751 -0.957 -2.125 -RU8 C21 C CR66 0.000 3.391 -1.266 -4.582 -RU8 C14 C CR66 0.000 4.108 -2.090 -5.487 -RU8 C11 C CR66 0.000 5.518 -2.544 -5.154 -RU8 C02 C CR66 0.000 6.052 -2.107 -3.924 -RU8 C19 C CR16 0.000 2.102 -0.913 -5.005 -RU8 H19 H H 0.000 1.468 -0.287 -4.390 -RU8 C17 C CR16 0.000 1.651 -1.393 -6.250 -RU8 H17 H H 0.000 0.659 -1.126 -6.590 -RU8 C15 C CR16 0.000 2.399 -2.150 -7.004 -RU8 H15 H H 0.000 2.025 -2.488 -7.962 -RU8 N13 N NR6 0.000 3.585 -2.503 -6.619 -RU8 RU1 RU RU 2.000 4.975 -3.682 -7.659 -RU8 N10 N NR6 0.000 6.187 -3.302 -6.008 -RU8 C08 C CR16 0.000 7.382 -3.710 -5.770 -RU8 H08 H H 0.000 7.898 -4.340 -6.485 -RU8 C06 C CR16 0.000 8.018 -3.330 -4.566 -RU8 H06 H H 0.000 9.029 -3.663 -4.369 -RU8 C01 C CR16 0.000 7.356 -2.527 -3.622 -RU8 H01 H H 0.000 7.836 -2.242 -2.693 -RU8 N33 N NR6 0.000 3.983 -5.281 -6.846 -RU8 C32 C CR16 0.000 4.246 -5.821 -5.726 -RU8 H32 H H 0.000 5.042 -5.430 -5.104 -RU8 C31 C CR16 0.000 3.502 -6.921 -5.304 -RU8 H31 H H 0.000 3.693 -7.378 -4.341 -RU8 C30 C CR16 0.000 2.507 -7.425 -6.140 -RU8 H30 H H 0.000 1.910 -8.276 -5.837 -RU8 C29 C CR16 0.000 2.297 -6.814 -7.369 -RU8 H29 H H 0.000 1.536 -7.175 -8.049 -RU8 C28 C CR6 0.000 3.098 -5.719 -7.700 -RU8 C27 C CR6 0.000 2.937 -5.045 -8.960 -RU8 C26 C CR16 0.000 1.980 -5.449 -9.904 -RU8 H26 H H 0.000 1.335 -6.297 -9.709 -RU8 C25 C CR16 0.000 1.879 -4.732 -11.106 -RU8 H25 H H 0.000 1.146 -5.012 -11.853 -RU8 C24 C CR16 0.000 2.741 -3.643 -11.327 -RU8 H24 H H 0.000 2.694 -3.073 -12.246 -RU8 C23 C CR16 0.000 3.663 -3.317 -10.324 -RU8 H23 H H 0.000 4.317 -2.463 -10.442 -RU8 N22 N NR6 0.000 3.729 -4.046 -9.251 -RU8 N41 N NR6 0.000 5.983 -2.103 -8.526 -RU8 C45 C CR16 0.000 5.702 -0.843 -8.428 -RU8 H45 H H 0.000 4.862 -0.529 -7.822 -RU8 C44 C CR16 0.000 6.474 0.124 -9.099 -RU8 H44 H H 0.000 6.245 1.178 -9.003 -RU8 C43 C CR16 0.000 7.544 -0.306 -9.892 -RU8 H43 H H 0.000 8.167 0.404 -10.422 -RU8 C42 C CR16 0.000 7.782 -1.685 -9.977 -RU8 H42 H H 0.000 8.595 -2.062 -10.585 -RU8 C40 C CR6 0.000 6.957 -2.574 -9.267 -RU8 C39 C CR6 0.000 7.176 -3.985 -9.330 -RU8 N34 N NR6 0.000 6.381 -4.804 -8.670 -RU8 C38 C CR16 0.000 8.214 -4.512 -10.100 -RU8 H38 H H 0.000 8.869 -3.866 -10.671 -RU8 C37 C CR16 0.000 8.382 -5.899 -10.112 -RU8 H37 H H 0.000 9.175 -6.350 -10.696 -RU8 C36 C CR16 0.000 7.518 -6.694 -9.363 -RU8 H36 H H 0.000 7.633 -7.771 -9.354 -RU8 C35 C CR16 0.000 6.505 -6.088 -8.624 -RU8 H35 H H 0.000 5.832 -6.685 -8.021 +RU8 RU1 RU1 RU RU 0.00 -67.290 19.411 -11.069 +RU8 C01 C01 C CR16 0 -67.968 21.076 -15.509 +RU8 C02 C02 C CR66 0 -66.731 21.089 -14.850 +RU8 C03 C03 C CR16 0 -65.555 21.597 -15.447 +RU8 C05 C05 C CR6 0 -64.353 21.559 -14.834 +RU8 C06 C06 C CR16 0 -69.066 20.584 -14.881 +RU8 C08 C08 C CR16 0 -68.930 20.098 -13.574 +RU8 N10 N10 N NRD6 1 -67.785 20.095 -12.908 +RU8 C11 C11 C CR66 0 -66.684 20.582 -13.541 +RU8 N13 N13 N NRD6 1 -65.431 20.098 -11.571 +RU8 C14 C14 C CR66 0 -65.419 20.587 -12.836 +RU8 C15 C15 C CR16 0 -64.294 20.107 -10.898 +RU8 C17 C17 C CR16 0 -63.088 20.572 -11.432 +RU8 C19 C19 C CR16 0 -63.073 21.053 -12.706 +RU8 C21 C21 C CR66 0 -64.251 21.084 -13.472 +RU8 N22 N22 N NRD6 1 -66.673 18.664 -9.298 +RU8 C23 C23 C CR16 0 -66.653 19.264 -8.096 +RU8 C24 C24 C CR16 0 -66.178 18.666 -6.955 +RU8 C25 C25 C CR16 0 -65.697 17.386 -7.042 +RU8 C26 C26 C CR16 0 -65.702 16.740 -8.260 +RU8 C27 C27 C CR6 0 -66.200 17.400 -9.389 +RU8 C28 C28 C CR6 0 -66.249 16.787 -10.759 +RU8 C29 C29 C CR16 0 -65.819 15.486 -11.044 +RU8 C30 C30 C CR16 0 -65.904 15.009 -12.336 +RU8 C31 C31 C CR16 0 -66.408 15.817 -13.321 +RU8 C32 C32 C CR16 0 -66.814 17.084 -12.982 +RU8 N33 N33 N NRD6 1 -66.744 17.580 -11.736 +RU8 N34 N34 N NRD6 1 -69.183 18.858 -10.626 +RU8 C35 C35 C CR16 0 -69.778 17.670 -10.821 +RU8 C36 C36 C CR16 0 -71.081 17.406 -10.480 +RU8 C37 C37 C CR16 0 -71.821 18.407 -9.909 +RU8 C38 C38 C CR16 0 -71.243 19.641 -9.695 +RU8 C39 C39 C CR6 0 -69.909 19.850 -10.063 +RU8 C40 C40 C CR6 0 -69.187 21.154 -9.873 +RU8 N41 N41 N NRD6 1 -67.902 21.175 -10.294 +RU8 C42 C42 C CR16 0 -69.773 22.291 -9.305 +RU8 C43 C43 C CR16 0 -69.028 23.444 -9.172 +RU8 C44 C44 C CR16 0 -67.726 23.460 -9.599 +RU8 C45 C45 C CR16 0 -67.206 22.315 -10.149 +RU8 N46 N46 N NH1 0 -63.251 22.122 -15.546 +RU8 C47 C47 C C 0 -61.939 21.782 -15.727 +RU8 O48 O48 O O 0 -61.460 20.704 -15.392 +RU8 C49 C49 C CH2 0 -61.055 22.823 -16.384 +RU8 I1 I1 I I 0 -59.325 21.941 -17.296 +RU8 H01 H01 H H 0 -68.035 21.410 -16.387 +RU8 H03 H03 H H 0 -65.599 21.909 -16.327 +RU8 H06 H06 H H 0 -69.902 20.569 -15.313 +RU8 H08 H08 H H 0 -69.694 19.757 -13.144 +RU8 H15 H15 H H 0 -64.295 19.776 -10.017 +RU8 H17 H17 H H 0 -62.300 20.553 -10.917 +RU8 H19 H19 H H 0 -62.269 21.372 -13.064 +RU8 H23 H23 H H 0 -66.983 20.143 -8.032 +RU8 H24 H24 H H 0 -66.183 19.126 -6.132 +RU8 H25 H25 H H 0 -65.364 16.949 -6.275 +RU8 H26 H26 H H 0 -65.372 15.861 -8.322 +RU8 H29 H29 H H 0 -65.474 14.933 -10.366 +RU8 H30 H30 H H 0 -65.617 14.134 -12.538 +RU8 H31 H31 H H 0 -66.474 15.511 -14.210 +RU8 H32 H32 H H 0 -67.159 17.636 -13.662 +RU8 H35 H35 H H 0 -69.273 16.979 -11.214 +RU8 H36 H36 H H 0 -71.457 16.555 -10.636 +RU8 H37 H37 H H 0 -72.719 18.256 -9.664 +RU8 H38 H38 H H 0 -71.749 20.330 -9.303 +RU8 H42 H42 H H 0 -70.666 22.278 -9.012 +RU8 H43 H43 H H 0 -69.413 24.216 -8.790 +RU8 H44 H44 H H 0 -67.200 24.238 -9.518 +RU8 H45 H45 H H 0 -66.311 22.329 -10.441 +RU8 HN46 HN46 H H 0 -63.488 22.879 -15.936 +RU8 H49 H49 H H 0 -60.768 23.462 -15.684 +RU8 H49A H49A H H 0 -61.578 23.300 -17.076 loop_ _chem_comp_tree.comp_id @@ -96,175 +97,250 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -RU8 I1 n/a C49 START -RU8 C49 I1 C47 . -RU8 H49 C49 . . -RU8 H49A C49 . . -RU8 C47 C49 N46 . -RU8 O48 C47 . . -RU8 N46 C47 C05 . -RU8 HN46 N46 . . -RU8 C05 N46 C21 . -RU8 C03 C05 H03 . -RU8 H03 C03 . . -RU8 C21 C05 C19 . -RU8 C14 C21 C11 . -RU8 C11 C14 C02 . -RU8 C02 C11 . . -RU8 C19 C21 C17 . -RU8 H19 C19 . . -RU8 C17 C19 C15 . -RU8 H17 C17 . . -RU8 C15 C17 N13 . -RU8 H15 C15 . . -RU8 N13 C15 RU1 . -RU8 RU1 N13 N41 . -RU8 N10 RU1 C08 . -RU8 C08 N10 C06 . -RU8 H08 C08 . . -RU8 C06 C08 C01 . -RU8 H06 C06 . . -RU8 C01 C06 H01 . -RU8 H01 C01 . . -RU8 N33 RU1 C28 . -RU8 C32 N33 C31 . -RU8 H32 C32 . . -RU8 C31 C32 C30 . -RU8 H31 C31 . . -RU8 C30 C31 C29 . -RU8 H30 C30 . . -RU8 C29 C30 H29 . -RU8 H29 C29 . . -RU8 C28 N33 C27 . -RU8 C27 C28 N22 . -RU8 C26 C27 C25 . -RU8 H26 C26 . . -RU8 C25 C26 C24 . -RU8 H25 C25 . . -RU8 C24 C25 C23 . -RU8 H24 C24 . . -RU8 C23 C24 H23 . -RU8 H23 C23 . . -RU8 N22 C27 . . -RU8 N41 RU1 C45 . -RU8 C45 N41 C44 . -RU8 H45 C45 . . -RU8 C44 C45 C43 . -RU8 H44 C44 . . -RU8 C43 C44 C42 . -RU8 H43 C43 . . -RU8 C42 C43 C40 . -RU8 H42 C42 . . -RU8 C40 C42 C39 . -RU8 C39 C40 C38 . -RU8 N34 C39 . . -RU8 C38 C39 C37 . -RU8 H38 C38 . . -RU8 C37 C38 C36 . -RU8 H37 C37 . . -RU8 C36 C37 C35 . -RU8 H36 C36 . . -RU8 C35 C36 H35 . -RU8 H35 C35 . END -RU8 C01 C02 . ADD -RU8 C02 C03 . ADD -RU8 N10 C11 . ADD -RU8 RU1 N22 . ADD -RU8 RU1 N34 . ADD -RU8 N13 C14 . ADD -RU8 N22 C23 . ADD -RU8 C28 C29 . ADD -RU8 N34 C35 . ADD -RU8 C40 N41 . ADD +RU8 I1 n/a C49 START +RU8 C49 I1 C47 . +RU8 H49 C49 . . +RU8 H49A C49 . . +RU8 C47 C49 N46 . +RU8 O48 C47 . . +RU8 N46 C47 C05 . +RU8 HN46 N46 . . +RU8 C05 N46 C21 . +RU8 C03 C05 H03 . +RU8 H03 C03 . . +RU8 C21 C05 C19 . +RU8 C14 C21 C11 . +RU8 C11 C14 C02 . +RU8 C02 C11 . . +RU8 C19 C21 C17 . +RU8 H19 C19 . . +RU8 C17 C19 C15 . +RU8 H17 C17 . . +RU8 C15 C17 N13 . +RU8 H15 C15 . . +RU8 N13 C15 RU1 . +RU8 RU1 N13 N41 . +RU8 N10 RU1 C08 . +RU8 C08 N10 C06 . +RU8 H08 C08 . . +RU8 C06 C08 C01 . +RU8 H06 C06 . . +RU8 C01 C06 H01 . +RU8 H01 C01 . . +RU8 N33 RU1 C28 . +RU8 C32 N33 C31 . +RU8 H32 C32 . . +RU8 C31 C32 C30 . +RU8 H31 C31 . . +RU8 C30 C31 C29 . +RU8 H30 C30 . . +RU8 C29 C30 H29 . +RU8 H29 C29 . . +RU8 C28 N33 C27 . +RU8 C27 C28 N22 . +RU8 C26 C27 C25 . +RU8 H26 C26 . . +RU8 C25 C26 C24 . +RU8 H25 C25 . . +RU8 C24 C25 C23 . +RU8 H24 C24 . . +RU8 C23 C24 H23 . +RU8 H23 C23 . . +RU8 N22 C27 . . +RU8 N41 RU1 C45 . +RU8 C45 N41 C44 . +RU8 H45 C45 . . +RU8 C44 C45 C43 . +RU8 H44 C44 . . +RU8 C43 C44 C42 . +RU8 H43 C43 . . +RU8 C42 C43 C40 . +RU8 H42 C42 . . +RU8 C40 C42 C39 . +RU8 C39 C40 C38 . +RU8 N34 C39 . . +RU8 C38 C39 C37 . +RU8 H38 C38 . . +RU8 C37 C38 C36 . +RU8 H37 C37 . . +RU8 C36 C37 C35 . +RU8 H36 C36 . . +RU8 C35 C36 H35 . +RU8 H35 C35 . END +RU8 C01 C02 . ADD +RU8 C02 C03 . ADD +RU8 N10 C11 . ADD +RU8 RU1 N22 . ADD +RU8 RU1 N34 . ADD +RU8 N13 C14 . ADD +RU8 N22 C23 . ADD +RU8 C28 C29 . ADD +RU8 N34 C35 . ADD +RU8 C40 N41 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RU8 C01 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +RU8 C02 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|H<1>,1|N<2>,1|N<3>,2|C<3>} +RU8 C03 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]N)(H){1|H<1>,1|N<2>,3|C<3>} +RU8 C05 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(NCH){1|H<1>,1|N<2>,3|C<3>} +RU8 C06 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RU8 C08 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RU8 N10 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RU8 C11 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +RU8 N13 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RU8 C14 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){1|N<3>,2|H<1>,4|C<3>} +RU8 C15 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RU8 C17 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RU8 C19 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +RU8 C21 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|N<2>,2|C<3>,2|H<1>} +RU8 N22 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RU8 C23 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RU8 C24 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RU8 C25 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RU8 C26 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RU8 C27 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RU8 C28 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RU8 C29 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RU8 C30 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RU8 C31 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RU8 C32 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RU8 N33 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RU8 N34 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RU8 C35 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RU8 C36 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RU8 C37 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RU8 C38 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RU8 C39 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RU8 C40 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RU8 N41 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RU8 C42 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RU8 C43 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RU8 C44 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RU8 C45 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RU8 N46 N(C[6a]C[6a,6a]C[6a])(CCO)(H) +RU8 C47 C(NC[6a]H)(CHHI)(O) +RU8 O48 O(CCN) +RU8 C49 C(CNO)(H)2(I) +RU8 I1 I(CCHH) +RU8 H01 H(C[6a]C[6a,6a]C[6a]) +RU8 H03 H(C[6a]C[6a,6a]C[6a]) +RU8 H06 H(C[6a]C[6a]2) +RU8 H08 H(C[6a]C[6a]N[6a]) +RU8 H15 H(C[6a]C[6a]N[6a]) +RU8 H17 H(C[6a]C[6a]2) +RU8 H19 H(C[6a]C[6a,6a]C[6a]) +RU8 H23 H(C[6a]C[6a]N[6a]) +RU8 H24 H(C[6a]C[6a]2) +RU8 H25 H(C[6a]C[6a]2) +RU8 H26 H(C[6a]C[6a]2) +RU8 H29 H(C[6a]C[6a]2) +RU8 H30 H(C[6a]C[6a]2) +RU8 H31 H(C[6a]C[6a]2) +RU8 H32 H(C[6a]C[6a]N[6a]) +RU8 H35 H(C[6a]C[6a]N[6a]) +RU8 H36 H(C[6a]C[6a]2) +RU8 H37 H(C[6a]C[6a]2) +RU8 H38 H(C[6a]C[6a]2) +RU8 H42 H(C[6a]C[6a]2) +RU8 H43 H(C[6a]C[6a]2) +RU8 H44 H(C[6a]C[6a]2) +RU8 H45 H(C[6a]C[6a]N[6a]) +RU8 HN46 H(NC[6a]C) +RU8 H49 H(CCHI) +RU8 H49A H(CCHI) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RU8 C01 C06 double 1.390 0.020 1.390 0.020 -RU8 C01 C02 single 1.390 0.020 1.390 0.020 -RU8 H01 C01 single 1.082 0.013 0.975 0.010 -RU8 C02 C11 double 1.490 0.020 1.490 0.020 -RU8 C02 C03 single 1.390 0.020 1.390 0.020 -RU8 C03 C05 double 1.390 0.020 1.390 0.020 -RU8 H03 C03 single 1.082 0.013 0.975 0.010 -RU8 C21 C05 single 1.490 0.020 1.490 0.020 -RU8 C06 C08 single 1.390 0.020 1.390 0.020 -RU8 H06 C06 single 1.082 0.013 0.975 0.010 -RU8 C08 N10 double 1.337 0.020 1.337 0.020 -RU8 H08 C08 single 1.082 0.013 0.975 0.010 -RU8 N10 RU1 single 2.083 0.020 2.083 0.020 -RU8 N10 C11 single 1.410 0.020 1.410 0.020 -RU8 C11 C14 single 1.490 0.020 1.490 0.020 -RU8 RU1 N34 single 2.064 0.020 2.064 0.020 -RU8 N41 RU1 single 2.064 0.020 2.064 0.020 -RU8 RU1 N22 single 2.055 0.020 2.055 0.020 -RU8 RU1 N13 single 2.098 0.020 2.098 0.020 -RU8 N13 C15 double 1.337 0.020 1.337 0.020 -RU8 N13 C14 single 1.410 0.020 1.410 0.020 -RU8 H15 C15 single 1.082 0.013 0.975 0.010 -RU8 C15 C17 single 1.390 0.020 1.390 0.020 -RU8 H17 C17 single 1.082 0.013 0.975 0.010 -RU8 C17 C19 double 1.390 0.020 1.390 0.020 -RU8 H19 C19 single 1.082 0.013 0.975 0.010 -RU8 C14 C21 double 1.490 0.020 1.490 0.020 -RU8 C19 C21 single 1.390 0.020 1.390 0.020 -RU8 N22 C23 single 1.337 0.020 1.337 0.020 -RU8 C23 C24 double 1.390 0.020 1.390 0.020 -RU8 H23 C23 single 1.082 0.013 0.975 0.010 -RU8 H24 C24 single 1.082 0.013 0.975 0.010 -RU8 C24 C25 single 1.390 0.020 1.390 0.020 -RU8 H25 C25 single 1.082 0.013 0.975 0.010 -RU8 C25 C26 double 1.390 0.020 1.390 0.020 -RU8 H26 C26 single 1.082 0.013 0.975 0.010 -RU8 N22 C27 double 1.337 0.020 1.337 0.020 -RU8 C26 C27 single 1.390 0.020 1.390 0.020 -RU8 C27 C28 single 1.487 0.020 1.487 0.020 -RU8 C28 C29 single 1.390 0.020 1.390 0.020 -RU8 H29 C29 single 1.082 0.013 0.975 0.010 -RU8 C29 C30 double 1.390 0.020 1.390 0.020 -RU8 H30 C30 single 1.082 0.013 0.975 0.010 -RU8 C30 C31 single 1.390 0.020 1.390 0.020 -RU8 C31 C32 double 1.390 0.020 1.390 0.020 -RU8 H31 C31 single 1.082 0.013 0.975 0.010 -RU8 C32 N33 single 1.337 0.020 1.337 0.020 -RU8 H32 C32 single 1.082 0.013 0.975 0.010 -RU8 N33 RU1 single 2.050 0.020 2.050 0.020 -RU8 C28 N33 double 1.337 0.020 1.337 0.020 -RU8 N34 C39 single 1.410 0.020 1.410 0.020 -RU8 N34 C35 double 1.337 0.020 1.337 0.020 -RU8 C35 C36 single 1.390 0.020 1.390 0.020 -RU8 H35 C35 single 1.082 0.013 0.975 0.010 -RU8 C36 C37 double 1.390 0.020 1.390 0.020 -RU8 H36 C36 single 1.082 0.013 0.975 0.010 -RU8 C37 C38 single 1.390 0.020 1.390 0.020 -RU8 H37 C37 single 1.082 0.013 0.975 0.010 -RU8 H38 C38 single 1.082 0.013 0.975 0.010 -RU8 C38 C39 double 1.390 0.020 1.390 0.020 -RU8 C39 C40 single 1.487 0.020 1.487 0.020 -RU8 C40 C42 single 1.390 0.020 1.390 0.020 -RU8 C40 N41 double 1.337 0.020 1.337 0.020 -RU8 C45 N41 single 1.337 0.020 1.337 0.020 -RU8 C42 C43 double 1.390 0.020 1.390 0.020 -RU8 H42 C42 single 1.082 0.013 0.975 0.010 -RU8 H43 C43 single 1.082 0.013 0.975 0.010 -RU8 C43 C44 single 1.390 0.020 1.390 0.020 -RU8 H44 C44 single 1.082 0.013 0.975 0.010 -RU8 C44 C45 double 1.390 0.020 1.390 0.020 -RU8 H45 C45 single 1.082 0.013 0.975 0.010 -RU8 C05 N46 single 1.350 0.020 1.350 0.020 -RU8 HN46 N46 single 1.016 0.010 0.899 0.007 -RU8 N46 C47 single 1.330 0.020 1.330 0.020 -RU8 O48 C47 double 1.220 0.020 1.220 0.020 -RU8 C47 C49 single 1.510 0.020 1.510 0.020 -RU8 C49 I1 single 2.162 0.020 2.162 0.020 -RU8 H49 C49 single 1.089 0.010 0.989 0.005 -RU8 H49A C49 single 1.089 0.010 0.989 0.005 +RU8 N10 RU1 SINGLE n 2.07 0.06 2.07 0.06 +RU8 RU1 N34 SINGLE n 2.07 0.06 2.07 0.06 +RU8 RU1 N41 SINGLE n 2.07 0.06 2.07 0.06 +RU8 RU1 N22 SINGLE n 2.07 0.06 2.07 0.06 +RU8 N13 RU1 SINGLE n 2.07 0.06 2.07 0.06 +RU8 N33 RU1 SINGLE n 2.07 0.06 2.07 0.06 +RU8 C01 C06 DOUBLE y 1.357 0.0130 1.357 0.0130 +RU8 C01 C02 SINGLE y 1.402 0.0100 1.402 0.0100 +RU8 C02 C11 DOUBLE y 1.408 0.0100 1.408 0.0100 +RU8 C02 C03 SINGLE y 1.416 0.0116 1.416 0.0116 +RU8 C03 C05 DOUBLE y 1.345 0.0107 1.345 0.0107 +RU8 C05 C21 SINGLE y 1.434 0.0100 1.434 0.0100 +RU8 C06 C08 SINGLE y 1.402 0.0103 1.402 0.0103 +RU8 C08 N10 DOUBLE y 1.325 0.0104 1.325 0.0104 +RU8 N10 C11 SINGLE y 1.358 0.0123 1.358 0.0123 +RU8 C11 C14 SINGLE y 1.448 0.0100 1.448 0.0100 +RU8 N13 C15 SINGLE y 1.325 0.0104 1.325 0.0104 +RU8 N13 C14 DOUBLE y 1.355 0.0100 1.355 0.0100 +RU8 C15 C17 DOUBLE y 1.402 0.0103 1.402 0.0103 +RU8 C17 C19 SINGLE y 1.362 0.0100 1.362 0.0100 +RU8 C14 C21 SINGLE y 1.414 0.0100 1.414 0.0100 +RU8 C19 C21 DOUBLE y 1.400 0.0100 1.400 0.0100 +RU8 N22 C23 DOUBLE y 1.341 0.0174 1.341 0.0174 +RU8 C23 C24 SINGLE y 1.376 0.0147 1.376 0.0147 +RU8 C24 C25 DOUBLE y 1.373 0.0140 1.373 0.0140 +RU8 C25 C26 SINGLE y 1.379 0.0146 1.379 0.0146 +RU8 N22 C27 SINGLE y 1.344 0.0153 1.344 0.0153 +RU8 C26 C27 DOUBLE y 1.384 0.0155 1.384 0.0155 +RU8 C27 C28 SINGLE n 1.483 0.0121 1.483 0.0121 +RU8 C28 C29 DOUBLE y 1.384 0.0155 1.384 0.0155 +RU8 C29 C30 SINGLE y 1.379 0.0146 1.379 0.0146 +RU8 C30 C31 DOUBLE y 1.373 0.0140 1.373 0.0140 +RU8 C31 C32 SINGLE y 1.376 0.0147 1.376 0.0147 +RU8 C32 N33 DOUBLE y 1.341 0.0174 1.341 0.0174 +RU8 C28 N33 SINGLE y 1.344 0.0153 1.344 0.0153 +RU8 N34 C39 DOUBLE y 1.344 0.0153 1.344 0.0153 +RU8 N34 C35 SINGLE y 1.341 0.0174 1.341 0.0174 +RU8 C35 C36 DOUBLE y 1.376 0.0147 1.376 0.0147 +RU8 C36 C37 SINGLE y 1.373 0.0140 1.373 0.0140 +RU8 C37 C38 DOUBLE y 1.379 0.0146 1.379 0.0146 +RU8 C38 C39 SINGLE y 1.384 0.0155 1.384 0.0155 +RU8 C39 C40 SINGLE n 1.483 0.0121 1.483 0.0121 +RU8 C40 C42 SINGLE y 1.384 0.0155 1.384 0.0155 +RU8 C40 N41 DOUBLE y 1.344 0.0153 1.344 0.0153 +RU8 N41 C45 SINGLE y 1.341 0.0174 1.341 0.0174 +RU8 C42 C43 DOUBLE y 1.379 0.0146 1.379 0.0146 +RU8 C43 C44 SINGLE y 1.373 0.0140 1.373 0.0140 +RU8 C44 C45 DOUBLE y 1.376 0.0147 1.376 0.0147 +RU8 C05 N46 SINGLE n 1.419 0.0100 1.419 0.0100 +RU8 N46 C47 SINGLE n 1.353 0.0137 1.353 0.0137 +RU8 C47 O48 DOUBLE n 1.225 0.0160 1.225 0.0160 +RU8 C47 C49 SINGLE n 1.502 0.0168 1.502 0.0168 +RU8 C49 I1 SINGLE n 2.143 0.0152 2.143 0.0152 +RU8 C01 H01 SINGLE n 1.085 0.0150 0.941 0.0175 +RU8 C03 H03 SINGLE n 1.085 0.0150 0.934 0.0100 +RU8 C06 H06 SINGLE n 1.085 0.0150 0.941 0.0183 +RU8 C08 H08 SINGLE n 1.085 0.0150 0.942 0.0200 +RU8 C15 H15 SINGLE n 1.085 0.0150 0.942 0.0200 +RU8 C17 H17 SINGLE n 1.085 0.0150 0.941 0.0183 +RU8 C19 H19 SINGLE n 1.085 0.0150 0.942 0.0160 +RU8 C23 H23 SINGLE n 1.085 0.0150 0.944 0.0200 +RU8 C24 H24 SINGLE n 1.085 0.0150 0.943 0.0187 +RU8 C25 H25 SINGLE n 1.085 0.0150 0.943 0.0195 +RU8 C26 H26 SINGLE n 1.085 0.0150 0.944 0.0200 +RU8 C29 H29 SINGLE n 1.085 0.0150 0.944 0.0200 +RU8 C30 H30 SINGLE n 1.085 0.0150 0.943 0.0195 +RU8 C31 H31 SINGLE n 1.085 0.0150 0.943 0.0187 +RU8 C32 H32 SINGLE n 1.085 0.0150 0.944 0.0200 +RU8 C35 H35 SINGLE n 1.085 0.0150 0.944 0.0200 +RU8 C36 H36 SINGLE n 1.085 0.0150 0.943 0.0187 +RU8 C37 H37 SINGLE n 1.085 0.0150 0.943 0.0195 +RU8 C38 H38 SINGLE n 1.085 0.0150 0.944 0.0200 +RU8 C42 H42 SINGLE n 1.085 0.0150 0.944 0.0200 +RU8 C43 H43 SINGLE n 1.085 0.0150 0.943 0.0195 +RU8 C44 H44 SINGLE n 1.085 0.0150 0.943 0.0187 +RU8 C45 H45 SINGLE n 1.085 0.0150 0.944 0.0200 +RU8 N46 HN46 SINGLE n 1.013 0.0120 0.879 0.0200 +RU8 C49 H49 SINGLE n 1.092 0.0100 0.990 0.0200 +RU8 C49 H49A SINGLE n 1.092 0.0100 0.990 0.0200 loop_ _chem_comp_angle.comp_id @@ -273,147 +349,147 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RU8 I1 C49 H49 109.500 3.000 -RU8 I1 C49 H49A 109.500 3.000 -RU8 I1 C49 C47 109.500 3.000 -RU8 H49 C49 H49A 107.900 3.000 -RU8 H49 C49 C47 109.470 3.000 -RU8 H49A C49 C47 109.470 3.000 -RU8 C49 C47 O48 120.500 3.000 -RU8 C49 C47 N46 116.500 3.000 -RU8 O48 C47 N46 123.000 3.000 -RU8 C47 N46 HN46 120.000 3.000 -RU8 C47 N46 C05 120.000 3.000 -RU8 HN46 N46 C05 120.000 3.000 -RU8 N46 C05 C03 120.000 3.000 -RU8 N46 C05 C21 120.000 3.000 -RU8 C03 C05 C21 120.000 3.000 -RU8 C05 C03 H03 120.000 3.000 -RU8 C05 C03 C02 120.000 3.000 -RU8 H03 C03 C02 120.000 3.000 -RU8 C05 C21 C14 120.000 3.000 -RU8 C05 C21 C19 120.000 3.000 -RU8 C14 C21 C19 120.000 3.000 -RU8 C21 C14 C11 120.000 3.000 -RU8 C21 C14 N13 120.000 3.000 -RU8 C11 C14 N13 120.000 3.000 -RU8 C14 C11 C02 120.000 3.000 -RU8 C14 C11 N10 120.000 3.000 -RU8 C02 C11 N10 120.000 3.000 -RU8 C11 C02 C01 120.000 3.000 -RU8 C11 C02 C03 120.000 3.000 -RU8 C01 C02 C03 120.000 3.000 -RU8 C21 C19 H19 120.000 3.000 -RU8 C21 C19 C17 120.000 3.000 -RU8 H19 C19 C17 120.000 3.000 -RU8 C19 C17 H17 120.000 3.000 -RU8 C19 C17 C15 120.000 3.000 -RU8 H17 C17 C15 120.000 3.000 -RU8 C17 C15 H15 120.000 3.000 -RU8 C17 C15 N13 120.000 3.000 -RU8 H15 C15 N13 120.000 3.000 -RU8 C15 N13 RU1 120.000 3.000 -RU8 C15 N13 C14 120.000 3.000 -RU8 RU1 N13 C14 120.000 3.000 -RU8 N13 RU1 N10 90.000 3.000 -RU8 N13 RU1 N33 90.000 3.000 -RU8 N13 RU1 N41 90.000 3.000 -RU8 N13 RU1 N22 90.000 3.000 -RU8 N13 RU1 N34 180.000 3.000 -RU8 N10 RU1 N33 90.000 3.000 -RU8 N10 RU1 N41 90.000 3.000 -RU8 N33 RU1 N41 180.000 3.000 -RU8 N22 RU1 N34 90.000 3.000 -RU8 N10 RU1 N22 180.000 3.000 -RU8 N33 RU1 N22 90.000 3.000 -RU8 N41 RU1 N22 90.000 3.000 -RU8 N10 RU1 N34 90.000 3.000 -RU8 N33 RU1 N34 90.000 3.000 -RU8 N41 RU1 N34 90.000 3.000 -RU8 RU1 N10 C08 120.000 3.000 -RU8 RU1 N10 C11 120.000 3.000 -RU8 C08 N10 C11 120.000 3.000 -RU8 N10 C08 H08 120.000 3.000 -RU8 N10 C08 C06 120.000 3.000 -RU8 H08 C08 C06 120.000 3.000 -RU8 C08 C06 H06 120.000 3.000 -RU8 C08 C06 C01 120.000 3.000 -RU8 H06 C06 C01 120.000 3.000 -RU8 C06 C01 H01 120.000 3.000 -RU8 C06 C01 C02 120.000 3.000 -RU8 H01 C01 C02 120.000 3.000 -RU8 RU1 N33 C32 120.000 3.000 -RU8 RU1 N33 C28 120.000 3.000 -RU8 C32 N33 C28 120.000 3.000 -RU8 N33 C32 H32 120.000 3.000 -RU8 N33 C32 C31 120.000 3.000 -RU8 H32 C32 C31 120.000 3.000 -RU8 C32 C31 H31 120.000 3.000 -RU8 C32 C31 C30 120.000 3.000 -RU8 H31 C31 C30 120.000 3.000 -RU8 C31 C30 H30 120.000 3.000 -RU8 C31 C30 C29 120.000 3.000 -RU8 H30 C30 C29 120.000 3.000 -RU8 C30 C29 H29 120.000 3.000 -RU8 C30 C29 C28 120.000 3.000 -RU8 H29 C29 C28 120.000 3.000 -RU8 N33 C28 C27 120.000 3.000 -RU8 N33 C28 C29 120.000 3.000 -RU8 C27 C28 C29 120.000 3.000 -RU8 C28 C27 C26 120.000 3.000 -RU8 C28 C27 N22 120.000 3.000 -RU8 C26 C27 N22 120.000 3.000 -RU8 C27 C26 H26 120.000 3.000 -RU8 C27 C26 C25 120.000 3.000 -RU8 H26 C26 C25 120.000 3.000 -RU8 C26 C25 H25 120.000 3.000 -RU8 C26 C25 C24 120.000 3.000 -RU8 H25 C25 C24 120.000 3.000 -RU8 C25 C24 H24 120.000 3.000 -RU8 C25 C24 C23 120.000 3.000 -RU8 H24 C24 C23 120.000 3.000 -RU8 C24 C23 H23 120.000 3.000 -RU8 C24 C23 N22 120.000 3.000 -RU8 H23 C23 N22 120.000 3.000 -RU8 C27 N22 RU1 120.000 3.000 -RU8 C27 N22 C23 120.000 3.000 -RU8 RU1 N22 C23 120.000 3.000 -RU8 RU1 N41 C45 120.000 3.000 -RU8 RU1 N41 C40 120.000 3.000 -RU8 C45 N41 C40 120.000 3.000 -RU8 N41 C45 H45 120.000 3.000 -RU8 N41 C45 C44 120.000 3.000 -RU8 H45 C45 C44 120.000 3.000 -RU8 C45 C44 H44 120.000 3.000 -RU8 C45 C44 C43 120.000 3.000 -RU8 H44 C44 C43 120.000 3.000 -RU8 C44 C43 H43 120.000 3.000 -RU8 C44 C43 C42 120.000 3.000 -RU8 H43 C43 C42 120.000 3.000 -RU8 C43 C42 H42 120.000 3.000 -RU8 C43 C42 C40 120.000 3.000 -RU8 H42 C42 C40 120.000 3.000 -RU8 C42 C40 C39 120.000 3.000 -RU8 C42 C40 N41 120.000 3.000 -RU8 C39 C40 N41 120.000 3.000 -RU8 C40 C39 N34 120.000 3.000 -RU8 C40 C39 C38 120.000 3.000 -RU8 N34 C39 C38 120.000 3.000 -RU8 C39 N34 RU1 120.000 3.000 -RU8 C39 N34 C35 120.000 3.000 -RU8 RU1 N34 C35 120.000 3.000 -RU8 C39 C38 H38 120.000 3.000 -RU8 C39 C38 C37 120.000 3.000 -RU8 H38 C38 C37 120.000 3.000 -RU8 C38 C37 H37 120.000 3.000 -RU8 C38 C37 C36 120.000 3.000 -RU8 H37 C37 C36 120.000 3.000 -RU8 C37 C36 H36 120.000 3.000 -RU8 C37 C36 C35 120.000 3.000 -RU8 H36 C36 C35 120.000 3.000 -RU8 C36 C35 H35 120.000 3.000 -RU8 C36 C35 N34 120.000 3.000 -RU8 H35 C35 N34 120.000 3.000 +RU8 RU1 N10 C08 121.2295 5.0 +RU8 RU1 N10 C11 121.2295 5.0 +RU8 RU1 N34 C39 121.2895 5.0 +RU8 RU1 N34 C35 121.2895 5.0 +RU8 RU1 N41 C40 121.2895 5.0 +RU8 RU1 N41 C45 121.2895 5.0 +RU8 RU1 N22 C23 121.2895 5.0 +RU8 RU1 N22 C27 121.2895 5.0 +RU8 RU1 N13 C15 121.2405 5.0 +RU8 RU1 N13 C14 121.2405 5.0 +RU8 RU1 N33 C32 121.2895 5.0 +RU8 RU1 N33 C28 121.2895 5.0 +RU8 C06 C01 C02 119.906 1.50 +RU8 C06 C01 H01 120.215 1.50 +RU8 C02 C01 H01 119.879 1.50 +RU8 C01 C02 C11 117.387 1.50 +RU8 C01 C02 C03 122.691 1.50 +RU8 C11 C02 C03 119.922 1.50 +RU8 C02 C03 C05 120.795 1.92 +RU8 C02 C03 H03 119.645 1.50 +RU8 C05 C03 H03 119.560 1.50 +RU8 C03 C05 C21 120.994 1.50 +RU8 C03 C05 N46 120.451 1.50 +RU8 C21 C05 N46 118.555 2.09 +RU8 C01 C06 C08 118.847 1.50 +RU8 C01 C06 H06 120.684 1.50 +RU8 C08 C06 H06 120.469 1.50 +RU8 C06 C08 N10 124.025 1.50 +RU8 C06 C08 H08 118.192 1.50 +RU8 N10 C08 H08 117.783 1.50 +RU8 C08 N10 C11 117.541 1.50 +RU8 C02 C11 N10 122.294 1.50 +RU8 C02 C11 C14 119.099 1.50 +RU8 N10 C11 C14 118.606 1.50 +RU8 C15 N13 C14 117.519 1.50 +RU8 C11 C14 N13 117.415 1.50 +RU8 C11 C14 C21 119.808 1.50 +RU8 N13 C14 C21 122.777 1.50 +RU8 N13 C15 C17 124.003 1.50 +RU8 N13 C15 H15 117.794 1.50 +RU8 C17 C15 H15 118.203 1.50 +RU8 C15 C17 C19 118.825 1.50 +RU8 C15 C17 H17 120.480 1.50 +RU8 C19 C17 H17 120.695 1.50 +RU8 C17 C19 C21 119.527 1.50 +RU8 C17 C19 H19 120.247 1.50 +RU8 C21 C19 H19 120.225 1.50 +RU8 C05 C21 C14 119.382 1.50 +RU8 C05 C21 C19 123.269 2.12 +RU8 C14 C21 C19 117.349 1.50 +RU8 C23 N22 C27 117.421 1.50 +RU8 N22 C23 C24 123.665 1.50 +RU8 N22 C23 H23 117.868 1.86 +RU8 C24 C23 H23 118.470 1.50 +RU8 C23 C24 C25 118.494 1.50 +RU8 C23 C24 H24 120.683 1.50 +RU8 C25 C24 H24 120.818 1.50 +RU8 C24 C25 C26 119.277 1.50 +RU8 C24 C25 H25 120.455 1.50 +RU8 C26 C25 H25 120.268 1.50 +RU8 C25 C26 C27 119.060 1.50 +RU8 C25 C26 H26 120.573 1.50 +RU8 C27 C26 H26 120.367 1.50 +RU8 N22 C27 C26 122.085 1.50 +RU8 N22 C27 C28 116.581 1.50 +RU8 C26 C27 C28 121.334 1.50 +RU8 C27 C28 C29 121.334 1.50 +RU8 C27 C28 N33 116.581 1.50 +RU8 C29 C28 N33 122.085 1.50 +RU8 C28 C29 C30 119.060 1.50 +RU8 C28 C29 H29 120.367 1.50 +RU8 C30 C29 H29 120.573 1.50 +RU8 C29 C30 C31 119.277 1.50 +RU8 C29 C30 H30 120.268 1.50 +RU8 C31 C30 H30 120.455 1.50 +RU8 C30 C31 C32 118.494 1.50 +RU8 C30 C31 H31 120.818 1.50 +RU8 C32 C31 H31 120.683 1.50 +RU8 C31 C32 N33 123.665 1.50 +RU8 C31 C32 H32 118.470 1.50 +RU8 N33 C32 H32 117.868 1.86 +RU8 C32 N33 C28 117.421 1.50 +RU8 C39 N34 C35 117.421 1.50 +RU8 N34 C35 C36 123.665 1.50 +RU8 N34 C35 H35 117.868 1.86 +RU8 C36 C35 H35 118.470 1.50 +RU8 C35 C36 C37 118.494 1.50 +RU8 C35 C36 H36 120.683 1.50 +RU8 C37 C36 H36 120.818 1.50 +RU8 C36 C37 C38 119.277 1.50 +RU8 C36 C37 H37 120.455 1.50 +RU8 C38 C37 H37 120.268 1.50 +RU8 C37 C38 C39 119.060 1.50 +RU8 C37 C38 H38 120.573 1.50 +RU8 C39 C38 H38 120.367 1.50 +RU8 N34 C39 C38 122.085 1.50 +RU8 N34 C39 C40 116.581 1.50 +RU8 C38 C39 C40 121.334 1.50 +RU8 C39 C40 C42 121.334 1.50 +RU8 C39 C40 N41 116.581 1.50 +RU8 C42 C40 N41 122.085 1.50 +RU8 C40 N41 C45 117.421 1.50 +RU8 C40 C42 C43 119.060 1.50 +RU8 C40 C42 H42 120.367 1.50 +RU8 C43 C42 H42 120.573 1.50 +RU8 C42 C43 C44 119.277 1.50 +RU8 C42 C43 H43 120.268 1.50 +RU8 C44 C43 H43 120.455 1.50 +RU8 C43 C44 C45 118.494 1.50 +RU8 C43 C44 H44 120.818 1.50 +RU8 C45 C44 H44 120.683 1.50 +RU8 N41 C45 C44 123.665 1.50 +RU8 N41 C45 H45 117.868 1.86 +RU8 C44 C45 H45 118.470 1.50 +RU8 C05 N46 C47 127.347 3.00 +RU8 C05 N46 HN46 116.028 3.00 +RU8 C47 N46 HN46 116.625 3.00 +RU8 N46 C47 O48 123.665 1.98 +RU8 N46 C47 C49 115.199 1.50 +RU8 O48 C47 C49 121.136 3.00 +RU8 C47 C49 I1 109.948 3.00 +RU8 C47 C49 H49 108.571 3.00 +RU8 C47 C49 H49A 108.571 3.00 +RU8 I1 C49 H49 109.598 1.50 +RU8 I1 C49 H49A 109.598 1.50 +RU8 H49 C49 H49A 110.394 3.00 +RU8 N10 RU1 N33 90.0 2.69 +RU8 N10 RU1 N34 90.0 2.69 +RU8 N10 RU1 N13 90.0 2.69 +RU8 N10 RU1 N41 90.0 2.69 +RU8 N10 RU1 N22 180.0 3.12 +RU8 N33 RU1 N34 90.0 2.69 +RU8 N33 RU1 N13 90.0 2.69 +RU8 N33 RU1 N41 180.0 3.12 +RU8 N33 RU1 N22 90.0 2.69 +RU8 N34 RU1 N13 180.0 3.12 +RU8 N34 RU1 N41 90.0 2.69 +RU8 N34 RU1 N22 90.0 2.69 +RU8 N13 RU1 N41 90.0 2.69 +RU8 N13 RU1 N22 90.0 2.69 +RU8 N41 RU1 N22 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -425,150 +501,223 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RU8 var_1 I1 C49 C47 N46 178.054 20.000 3 -RU8 CONST_1 C49 C47 N46 C05 180.000 0.000 0 -RU8 var_2 C47 N46 C05 C21 62.741 20.000 1 -RU8 CONST_2 N46 C05 C03 C02 180.000 0.000 0 -RU8 CONST_3 N46 C05 C21 C19 0.000 0.000 0 -RU8 CONST_4 C05 C21 C14 C11 0.000 0.000 0 -RU8 CONST_5 C21 C14 C11 C02 0.000 0.000 0 -RU8 CONST_6 C14 C11 C02 C01 180.000 0.000 0 -RU8 CONST_7 C11 C02 C03 C05 0.000 0.000 0 -RU8 CONST_8 C05 C21 C19 C17 180.000 0.000 0 -RU8 CONST_9 C21 C19 C17 C15 0.000 0.000 0 -RU8 CONST_10 C19 C17 C15 N13 0.000 0.000 0 -RU8 CONST_11 C17 C15 N13 RU1 180.000 0.000 0 -RU8 CONST_12 C15 N13 C14 C21 0.000 0.000 0 -RU8 var_3 C14 N13 RU1 N10 0.000 20.000 1 -RU8 var_4 C27 N22 RU1 N33 0.000 20.000 1 -RU8 var_5 C39 N34 RU1 N41 0.000 20.000 1 -RU8 CONST_13 C11 N10 RU1 N13 0.000 0.000 0 -RU8 CONST_14 RU1 N10 C11 C14 0.000 0.000 0 -RU8 CONST_15 RU1 N10 C08 C06 180.000 0.000 0 -RU8 CONST_16 N10 C08 C06 C01 0.000 0.000 0 -RU8 CONST_17 C08 C06 C01 C02 0.000 0.000 0 -RU8 CONST_18 C06 C01 C02 C11 0.000 0.000 0 -RU8 var_6 C28 N33 RU1 N22 0.000 20.000 1 -RU8 CONST_19 RU1 N33 C32 C31 180.000 0.000 0 -RU8 CONST_20 N33 C32 C31 C30 0.000 0.000 0 -RU8 CONST_21 C32 C31 C30 C29 0.000 0.000 0 -RU8 CONST_22 C31 C30 C29 C28 0.000 0.000 0 -RU8 CONST_23 RU1 N33 C28 C27 0.000 0.000 0 -RU8 CONST_24 N33 C28 C29 C30 0.000 0.000 0 -RU8 CONST_25 N33 C28 C27 N22 0.000 0.000 0 -RU8 CONST_26 C28 C27 C26 C25 180.000 0.000 0 -RU8 CONST_27 C27 C26 C25 C24 0.000 0.000 0 -RU8 CONST_28 C26 C25 C24 C23 0.000 0.000 0 -RU8 CONST_29 C25 C24 C23 N22 0.000 0.000 0 -RU8 CONST_30 C28 C27 N22 RU1 0.000 0.000 0 -RU8 CONST_31 C27 N22 C23 C24 0.000 0.000 0 -RU8 var_7 C40 N41 RU1 N34 0.000 20.000 1 -RU8 CONST_32 RU1 N41 C45 C44 180.000 0.000 0 -RU8 CONST_33 N41 C45 C44 C43 0.000 0.000 0 -RU8 CONST_34 C45 C44 C43 C42 0.000 0.000 0 -RU8 CONST_35 C44 C43 C42 C40 0.000 0.000 0 -RU8 CONST_36 C43 C42 C40 C39 180.000 0.000 0 -RU8 CONST_37 C42 C40 N41 RU1 180.000 0.000 0 -RU8 CONST_38 C42 C40 C39 C38 0.000 0.000 0 -RU8 CONST_39 C40 C39 N34 RU1 0.000 0.000 0 -RU8 CONST_40 C39 N34 C35 C36 0.000 0.000 0 -RU8 CONST_41 C40 C39 C38 C37 180.000 0.000 0 -RU8 CONST_42 C39 C38 C37 C36 0.000 0.000 0 -RU8 CONST_43 C38 C37 C36 C35 0.000 0.000 0 -RU8 CONST_44 C37 C36 C35 N34 0.000 0.000 0 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -RU8 chir_01 RU1 N13 N34 N33 cross4 N10 N41 N22 . . +RU8 const_0 C06 C01 C02 C11 0.000 0.0 1 +RU8 const_1 C02 C01 C06 C08 0.000 0.0 1 +RU8 const_2 N13 C15 C17 C19 0.000 0.0 1 +RU8 const_3 C15 C17 C19 C21 0.000 0.0 1 +RU8 const_4 C17 C19 C21 C05 180.000 0.0 1 +RU8 const_5 C24 C23 N22 C27 0.000 0.0 1 +RU8 const_6 C26 C27 N22 C23 0.000 0.0 1 +RU8 const_7 N22 C23 C24 C25 0.000 0.0 1 +RU8 const_8 C23 C24 C25 C26 0.000 0.0 1 +RU8 const_9 C24 C25 C26 C27 0.000 0.0 1 +RU8 const_10 C25 C26 C27 N22 0.000 0.0 1 +RU8 sp2_sp2_1 N22 C27 C28 C29 0.000 5.0 2 +RU8 const_11 C01 C02 C03 C05 180.000 0.0 1 +RU8 const_12 C01 C02 C11 N10 0.000 0.0 1 +RU8 const_13 C27 C28 C29 C30 180.000 0.0 1 +RU8 const_14 C27 C28 N33 C32 180.000 0.0 1 +RU8 const_15 C28 C29 C30 C31 0.000 0.0 1 +RU8 const_16 C29 C30 C31 C32 0.000 0.0 1 +RU8 const_17 C30 C31 C32 N33 0.000 0.0 1 +RU8 const_18 C31 C32 N33 C28 0.000 0.0 1 +RU8 const_19 C36 C35 N34 C39 0.000 0.0 1 +RU8 const_20 C38 C39 N34 C35 0.000 0.0 1 +RU8 const_21 N34 C35 C36 C37 0.000 0.0 1 +RU8 const_22 C35 C36 C37 C38 0.000 0.0 1 +RU8 const_23 C36 C37 C38 C39 0.000 0.0 1 +RU8 const_24 C02 C03 C05 N46 180.000 0.0 1 +RU8 const_25 C37 C38 C39 N34 0.000 0.0 1 +RU8 sp2_sp2_2 N34 C39 C40 C42 0.000 5.0 2 +RU8 const_26 C39 C40 N41 C45 180.000 0.0 1 +RU8 const_27 C39 C40 C42 C43 180.000 0.0 1 +RU8 const_28 C44 C45 N41 C40 0.000 0.0 1 +RU8 const_29 C40 C42 C43 C44 0.000 0.0 1 +RU8 const_30 C42 C43 C44 C45 0.000 0.0 1 +RU8 const_31 C43 C44 C45 N41 0.000 0.0 1 +RU8 sp2_sp2_3 O48 C47 N46 C05 0.000 5.0 2 +RU8 sp2_sp3_1 N46 C47 C49 I1 120.000 20.0 6 +RU8 const_32 N46 C05 C21 C14 180.000 0.0 1 +RU8 sp2_sp2_4 C03 C05 N46 C47 180.000 5.0 2 +RU8 const_33 C01 C06 C08 N10 0.000 0.0 1 +RU8 const_34 C06 C08 N10 C11 0.000 0.0 1 +RU8 const_35 C02 C11 N10 C08 0.000 0.0 1 +RU8 const_36 C02 C11 C14 N13 180.000 0.0 1 +RU8 const_37 C17 C15 N13 C14 0.000 0.0 1 +RU8 const_38 C11 C14 N13 C15 180.000 0.0 1 +RU8 const_39 C11 C14 C21 C05 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RU8 plan-1 C01 0.020 -RU8 plan-1 C02 0.020 -RU8 plan-1 C06 0.020 -RU8 plan-1 H01 0.020 -RU8 plan-1 C08 0.020 -RU8 plan-1 N10 0.020 -RU8 plan-1 C03 0.020 -RU8 plan-1 C11 0.020 -RU8 plan-1 C05 0.020 -RU8 plan-1 H03 0.020 -RU8 plan-1 C21 0.020 -RU8 plan-1 N46 0.020 -RU8 plan-1 H06 0.020 -RU8 plan-1 H08 0.020 -RU8 plan-1 RU1 0.020 -RU8 plan-1 C14 0.020 -RU8 plan-1 N13 0.020 -RU8 plan-1 C15 0.020 -RU8 plan-1 C17 0.020 -RU8 plan-1 C19 0.020 -RU8 plan-1 H15 0.020 -RU8 plan-1 H17 0.020 -RU8 plan-1 H19 0.020 -RU8 plan-1 HN46 0.020 -RU8 plan-2 N22 0.020 -RU8 plan-2 RU1 0.020 -RU8 plan-2 C23 0.020 -RU8 plan-2 C27 0.020 -RU8 plan-2 C24 0.020 -RU8 plan-2 C25 0.020 -RU8 plan-2 C26 0.020 -RU8 plan-2 H23 0.020 -RU8 plan-2 H24 0.020 -RU8 plan-2 H25 0.020 -RU8 plan-2 H26 0.020 -RU8 plan-2 C28 0.020 -RU8 plan-2 C29 0.020 -RU8 plan-2 N33 0.020 -RU8 plan-2 C30 0.020 -RU8 plan-2 C31 0.020 -RU8 plan-2 C32 0.020 -RU8 plan-2 H29 0.020 -RU8 plan-2 H30 0.020 -RU8 plan-2 H31 0.020 -RU8 plan-2 H32 0.020 -RU8 plan-3 N34 0.020 -RU8 plan-3 RU1 0.020 -RU8 plan-3 C35 0.020 -RU8 plan-3 C39 0.020 -RU8 plan-3 C36 0.020 -RU8 plan-3 C37 0.020 -RU8 plan-3 C38 0.020 -RU8 plan-3 H35 0.020 -RU8 plan-3 H36 0.020 -RU8 plan-3 H37 0.020 -RU8 plan-3 H38 0.020 -RU8 plan-3 C40 0.020 -RU8 plan-3 N41 0.020 -RU8 plan-3 C42 0.020 -RU8 plan-3 C43 0.020 -RU8 plan-3 C44 0.020 -RU8 plan-3 C45 0.020 -RU8 plan-3 H42 0.020 -RU8 plan-3 H43 0.020 -RU8 plan-3 H44 0.020 -RU8 plan-3 H45 0.020 -RU8 plan-4 N46 0.020 -RU8 plan-4 C05 0.020 -RU8 plan-4 C47 0.020 -RU8 plan-4 HN46 0.020 -RU8 plan-5 C47 0.020 -RU8 plan-5 N46 0.020 -RU8 plan-5 O48 0.020 -RU8 plan-5 C49 0.020 -RU8 plan-5 HN46 0.020 +RU8 plan-10 RU1 0.060 +RU8 plan-10 N10 0.060 +RU8 plan-10 C08 0.060 +RU8 plan-10 C11 0.060 +RU8 plan-11 RU1 0.060 +RU8 plan-11 N34 0.060 +RU8 plan-11 C39 0.060 +RU8 plan-11 C35 0.060 +RU8 plan-12 RU1 0.060 +RU8 plan-12 N41 0.060 +RU8 plan-12 C40 0.060 +RU8 plan-12 C45 0.060 +RU8 plan-13 RU1 0.060 +RU8 plan-13 N22 0.060 +RU8 plan-13 C23 0.060 +RU8 plan-13 C27 0.060 +RU8 plan-14 RU1 0.060 +RU8 plan-14 N13 0.060 +RU8 plan-14 C15 0.060 +RU8 plan-14 C14 0.060 +RU8 plan-15 RU1 0.060 +RU8 plan-15 N33 0.060 +RU8 plan-15 C32 0.060 +RU8 plan-15 C28 0.060 +RU8 plan-1 C01 0.020 +RU8 plan-1 C02 0.020 +RU8 plan-1 C03 0.020 +RU8 plan-1 C06 0.020 +RU8 plan-1 C08 0.020 +RU8 plan-1 C11 0.020 +RU8 plan-1 C14 0.020 +RU8 plan-1 H01 0.020 +RU8 plan-1 H06 0.020 +RU8 plan-1 H08 0.020 +RU8 plan-1 N10 0.020 +RU8 plan-2 C05 0.020 +RU8 plan-2 C11 0.020 +RU8 plan-2 C14 0.020 +RU8 plan-2 C15 0.020 +RU8 plan-2 C17 0.020 +RU8 plan-2 C19 0.020 +RU8 plan-2 C21 0.020 +RU8 plan-2 H15 0.020 +RU8 plan-2 H17 0.020 +RU8 plan-2 H19 0.020 +RU8 plan-2 N13 0.020 +RU8 plan-3 C01 0.020 +RU8 plan-3 C02 0.020 +RU8 plan-3 C03 0.020 +RU8 plan-3 C05 0.020 +RU8 plan-3 C11 0.020 +RU8 plan-3 C14 0.020 +RU8 plan-3 C19 0.020 +RU8 plan-3 C21 0.020 +RU8 plan-3 H03 0.020 +RU8 plan-3 N10 0.020 +RU8 plan-3 N13 0.020 +RU8 plan-3 N46 0.020 +RU8 plan-4 C23 0.020 +RU8 plan-4 C24 0.020 +RU8 plan-4 C25 0.020 +RU8 plan-4 C26 0.020 +RU8 plan-4 C27 0.020 +RU8 plan-4 C28 0.020 +RU8 plan-4 H23 0.020 +RU8 plan-4 H24 0.020 +RU8 plan-4 H25 0.020 +RU8 plan-4 H26 0.020 +RU8 plan-4 N22 0.020 +RU8 plan-5 C27 0.020 +RU8 plan-5 C28 0.020 +RU8 plan-5 C29 0.020 +RU8 plan-5 C30 0.020 +RU8 plan-5 C31 0.020 +RU8 plan-5 C32 0.020 +RU8 plan-5 H29 0.020 +RU8 plan-5 H30 0.020 +RU8 plan-5 H31 0.020 +RU8 plan-5 H32 0.020 +RU8 plan-5 N33 0.020 +RU8 plan-6 C35 0.020 +RU8 plan-6 C36 0.020 +RU8 plan-6 C37 0.020 +RU8 plan-6 C38 0.020 +RU8 plan-6 C39 0.020 +RU8 plan-6 C40 0.020 +RU8 plan-6 H35 0.020 +RU8 plan-6 H36 0.020 +RU8 plan-6 H37 0.020 +RU8 plan-6 H38 0.020 +RU8 plan-6 N34 0.020 +RU8 plan-7 C39 0.020 +RU8 plan-7 C40 0.020 +RU8 plan-7 C42 0.020 +RU8 plan-7 C43 0.020 +RU8 plan-7 C44 0.020 +RU8 plan-7 C45 0.020 +RU8 plan-7 H42 0.020 +RU8 plan-7 H43 0.020 +RU8 plan-7 H44 0.020 +RU8 plan-7 H45 0.020 +RU8 plan-7 N41 0.020 +RU8 plan-8 C05 0.020 +RU8 plan-8 C47 0.020 +RU8 plan-8 HN46 0.020 +RU8 plan-8 N46 0.020 +RU8 plan-9 C47 0.020 +RU8 plan-9 C49 0.020 +RU8 plan-9 N46 0.020 +RU8 plan-9 O48 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RU8 ring-1 C01 YES +RU8 ring-1 C02 YES +RU8 ring-1 C06 YES +RU8 ring-1 C08 YES +RU8 ring-1 N10 YES +RU8 ring-1 C11 YES +RU8 ring-2 N13 YES +RU8 ring-2 C14 YES +RU8 ring-2 C15 YES +RU8 ring-2 C17 YES +RU8 ring-2 C19 YES +RU8 ring-2 C21 YES +RU8 ring-3 C02 YES +RU8 ring-3 C03 YES +RU8 ring-3 C05 YES +RU8 ring-3 C11 YES +RU8 ring-3 C14 YES +RU8 ring-3 C21 YES +RU8 ring-4 N22 YES +RU8 ring-4 C23 YES +RU8 ring-4 C24 YES +RU8 ring-4 C25 YES +RU8 ring-4 C26 YES +RU8 ring-4 C27 YES +RU8 ring-5 C28 YES +RU8 ring-5 C29 YES +RU8 ring-5 C30 YES +RU8 ring-5 C31 YES +RU8 ring-5 C32 YES +RU8 ring-5 N33 YES +RU8 ring-6 N34 YES +RU8 ring-6 C35 YES +RU8 ring-6 C36 YES +RU8 ring-6 C37 YES +RU8 ring-6 C38 YES +RU8 ring-6 C39 YES +RU8 ring-7 C40 YES +RU8 ring-7 N41 YES +RU8 ring-7 C42 YES +RU8 ring-7 C43 YES +RU8 ring-7 C44 YES +RU8 ring-7 C45 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RU8 acedrg 311 'dictionary generator' +RU8 'acedrg_database' 12 'data source' +RU8 rdkit 2019.09.1 'Chemoinformatics tool' +RU8 servalcat 0.4.93 'optimization tool' +RU8 metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RUA.cif b/r/RUA.cif index 8a56616de..a1eba1381 100644 --- a/r/RUA.cif +++ b/r/RUA.cif @@ -7,113 +7,114 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RUA RUA '(4'-METHYL-2,2'BIPYRIDINE)BIS(2,2'-B' NON-POLYMER 95 39 . +RUA RUA "(4'-METHYL-2,2'BIPYRIDINE)BIS(2,2'-BIPYRIDINE)" NON-POLYMER 94 38 . data_comp_RUA loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RUA C39 C CH3 0.000 0.000 0.000 0.000 -RUA H391 H H 0.000 0.785 0.710 0.039 -RUA H392 H H 0.000 0.404 -0.963 -0.179 -RUA H393 H H 0.000 -0.666 0.254 -0.784 -RUA C22 C CH1 0.000 -0.753 -0.002 1.329 -RUA H222 H H 0.000 -0.043 -0.269 2.124 -RUA C23 C CH2 0.000 -1.300 1.386 1.629 -RUA H23 H H 0.000 -0.519 2.106 1.372 -RUA H231 H H 0.000 -1.497 1.433 2.702 -RUA C24 C CH2 0.000 -2.582 1.723 0.856 -RUA H241 H H 0.000 -2.353 1.793 -0.209 -RUA H24 H H 0.000 -2.974 2.679 1.207 -RUA C21 C CH2 0.000 -1.873 -1.053 1.316 -RUA H21 H H 0.000 -2.244 -1.222 2.329 -RUA H211 H H 0.000 -1.503 -1.994 0.904 -RUA C20 C CH1 0.000 -2.995 -0.525 0.446 -RUA H220 H H 0.000 -2.545 -0.210 -0.505 -RUA C19 C CH1 0.000 -4.095 -1.518 0.111 -RUA H119 H H 0.000 -4.636 -1.824 1.017 -RUA C18 C CH2 0.000 -3.519 -2.734 -0.615 -RUA H181 H H 0.000 -3.055 -3.398 0.118 -RUA H18 H H 0.000 -2.764 -2.397 -1.328 -RUA N25 N NT 0.000 -3.574 0.682 1.073 -RUA RU RU RU 0.000 -5.369 1.099 0.031 -RUA N14 N NT 0.000 -4.990 -0.792 -0.816 -RUA C15 C CH2 0.000 -6.162 -1.570 -1.071 -RUA H15 H H 0.000 -6.761 -1.068 -1.834 -RUA H151 H H 0.000 -6.742 -1.649 -0.149 -RUA C16 C C1 0.000 -5.785 -2.957 -1.553 -RUA H16 H H 0.000 -6.518 -3.537 -2.088 -RUA C17 C C 0.000 -4.607 -3.472 -1.344 -RUA C38 C CH3 0.000 -4.333 -4.870 -1.854 -RUA H383 H H 0.000 -4.911 -5.051 -2.725 -RUA H382 H H 0.000 -3.304 -4.967 -2.090 -RUA H381 H H 0.000 -4.590 -5.578 -1.109 -RUA N37 N NT 0.000 -4.354 2.007 -1.580 -RUA C36 C CH2 0.000 -4.689 1.441 -2.856 -RUA H36 H H 0.000 -5.731 1.654 -3.101 -RUA H361 H H 0.000 -4.533 0.361 -2.843 -RUA C35 C CH2 0.000 -3.768 2.082 -3.916 -RUA H35 H H 0.000 -4.004 1.671 -4.900 -RUA H351 H H 0.000 -2.726 1.866 -3.673 -RUA C34 C CH2 0.000 -3.988 3.599 -3.930 -RUA H34 H H 0.000 -5.015 3.812 -4.233 -RUA H341 H H 0.000 -3.297 4.057 -4.641 -RUA C33 C CH2 0.000 -3.736 4.173 -2.526 -RUA H33A H H 0.000 -3.960 5.242 -2.511 -RUA H33 H H 0.000 -2.696 4.016 -2.236 -RUA C32 C CH1 0.000 -4.651 3.448 -1.551 -RUA H332 H H 0.000 -5.695 3.603 -1.858 -RUA C31 C CH1 0.000 -4.493 3.882 -0.105 -RUA H331 H H 0.000 -3.485 3.612 0.239 -RUA C30 C CH2 0.000 -4.724 5.367 0.158 -RUA H30 H H 0.000 -5.760 5.644 -0.048 -RUA H301 H H 0.000 -4.056 5.980 -0.450 -RUA C29 C CH2 0.000 -4.417 5.594 1.650 -RUA H29 H H 0.000 -4.591 6.643 1.902 -RUA H291 H H 0.000 -3.374 5.341 1.850 -RUA C28 C CH2 0.000 -5.331 4.707 2.499 -RUA H28 H H 0.000 -6.366 5.025 2.358 -RUA H281 H H 0.000 -5.057 4.818 3.550 -RUA C27 C CH2 0.000 -5.184 3.232 2.082 -RUA H271 H H 0.000 -5.879 2.615 2.655 -RUA H27 H H 0.000 -4.162 2.895 2.267 -RUA N26 N NT 0.000 -5.483 3.117 0.672 -RUA N13 N NT 0.000 -6.521 0.537 1.707 -RUA C12 C CH2 0.000 -5.800 -0.329 2.619 -RUA H12 H H 0.000 -4.843 0.114 2.904 -RUA H121 H H 0.000 -5.626 -1.310 2.171 -RUA C11 C CH2 0.000 -6.690 -0.485 3.871 -RUA H11 H H 0.000 -6.844 0.499 4.321 -RUA H111 H H 0.000 -6.184 -1.135 4.587 -RUA C10 C CH2 0.000 -8.045 -1.094 3.494 -RUA H10 H H 0.000 -8.695 -1.096 4.371 -RUA H101 H H 0.000 -7.894 -2.120 3.151 -RUA C9 C CH2 0.000 -8.699 -0.265 2.368 -RUA H91 H H 0.000 -8.900 0.759 2.689 -RUA H9 H H 0.000 -9.627 -0.724 2.019 -RUA C8 C CH1 0.000 -7.676 -0.253 1.233 -RUA H88 H H 0.000 -7.320 -1.288 1.128 -RUA C7 C CH1 0.000 -8.127 0.170 -0.120 -RUA H77 H H 0.000 -7.907 -0.671 -0.791 -RUA N2 N NT 0.000 -7.363 1.315 -0.638 -RUA C6 C CH2 0.000 -9.612 0.486 -0.310 -RUA H6 H H 0.000 -9.868 1.495 0.020 -RUA H61 H H 0.000 -10.258 -0.236 0.195 -RUA C5 C CH2 0.000 -9.809 0.376 -1.839 -RUA H5 H H 0.000 -10.856 0.567 -2.087 -RUA H51 H H 0.000 -9.536 -0.628 -2.172 -RUA C4 C CH2 0.000 -8.923 1.404 -2.536 -RUA H4 H H 0.000 -9.336 2.392 -2.323 -RUA H41 H H 0.000 -8.978 1.212 -3.610 -RUA C3 C CH2 0.000 -7.458 1.351 -2.080 -RUA H31 H H 0.000 -6.943 2.237 -2.457 -RUA H3 H H 0.000 -6.995 0.456 -2.499 +RUA RU RU RU RU 6.00 19.704 4.710 10.471 +RUA C38 C38 C CH3 0 14.345 1.277 11.239 +RUA C17 C17 C CR6 0 15.665 1.949 10.958 +RUA C18 C18 C CH2 0 15.593 3.442 10.749 +RUA C19 C19 C CH1 0 16.781 4.001 9.948 +RUA C16 C16 C CR16 0 16.823 1.282 10.925 +RUA C15 C15 C CH2 0 18.135 1.944 10.636 +RUA N14 N14 N NRD6 -1 18.070 3.427 10.460 +RUA N25 N25 N NRD6 -1 18.225 6.094 9.859 +RUA C24 C24 C CH2 0 18.387 7.579 9.876 +RUA C23 C23 C CH2 0 17.352 8.307 9.047 +RUA C20 C20 C CH1 0 16.811 5.572 9.882 +RUA C21 C21 C CH2 0 15.954 6.205 8.779 +RUA C22 C22 C CH1 0 16.629 7.383 8.055 +RUA C39 C39 C CH3 0 15.636 8.156 7.167 +RUA N2 N2 N NRD6 -1 20.260 4.411 8.432 +RUA C3 C3 C CH2 0 19.351 3.714 7.470 +RUA C4 C4 C CH2 0 20.017 3.377 6.162 +RUA C5 C5 C CH2 0 20.768 4.566 5.574 +RUA C7 C7 C CH1 0 21.014 5.607 7.906 +RUA C6 C6 C CH2 0 21.712 5.217 6.606 +RUA C8 C8 C CH1 0 21.886 6.321 9.009 +RUA C9 C9 C CH2 0 23.381 6.033 9.120 +RUA C10 C10 C CH2 0 24.075 6.739 10.310 +RUA C11 C11 C CH2 0 23.339 6.537 11.630 +RUA C12 C12 C CH2 0 21.868 6.836 11.512 +RUA N13 N13 N NRD6 -1 21.255 6.109 10.363 +RUA N26 N26 N NRD6 -1 21.028 3.218 11.145 +RUA C27 C27 C CH2 0 22.091 2.575 10.312 +RUA C28 C28 C CH2 0 22.448 1.196 10.799 +RUA C29 C29 C CH2 0 22.719 1.165 12.299 +RUA C31 C31 C CH1 0 21.252 3.242 12.629 +RUA C30 C30 C CH2 0 21.590 1.835 13.110 +RUA C32 C32 C CH1 0 20.051 3.911 13.384 +RUA C33 C33 C CH2 0 20.416 4.472 14.755 +RUA C34 C34 C CH2 0 19.241 5.181 15.461 +RUA C35 C35 C CH2 0 18.586 6.233 14.574 +RUA C36 C36 C CH2 0 18.247 5.696 13.209 +RUA N37 N37 N NRD6 -1 19.399 4.993 12.568 +RUA H381 H381 H H 0 14.450 0.316 11.211 +RUA H382 H382 H H 0 13.695 1.536 10.570 +RUA H383 H383 H H 0 14.027 1.539 12.114 +RUA H18 H18 H H 0 15.563 3.878 11.626 +RUA H181 H181 H H 0 14.764 3.664 10.276 +RUA H119 H119 H H 0 16.708 3.657 9.025 +RUA H16 H16 H H 0 16.837 0.349 11.089 +RUA H15 H15 H H 0 18.519 1.550 9.828 +RUA H151 H151 H H 0 18.751 1.743 11.367 +RUA H24 H24 H H 0 19.258 7.799 9.550 +RUA H241 H241 H H 0 18.328 7.874 10.784 +RUA H23 H23 H H 0 17.793 9.028 8.553 +RUA H231 H231 H H 0 16.694 8.717 9.647 +RUA H220 H220 H H 0 16.450 5.908 10.739 +RUA H21 H21 H H 0 15.117 6.516 9.183 +RUA H211 H211 H H 0 15.723 5.524 8.112 +RUA H222 H222 H H 0 17.310 6.989 7.455 +RUA H391 H391 H H 0 15.221 7.548 6.531 +RUA H392 H392 H H 0 16.107 8.852 6.676 +RUA H393 H393 H H 0 14.946 8.562 7.718 +RUA H3 H3 H H 0 18.593 4.275 7.308 +RUA H31 H31 H H 0 19.040 2.910 7.883 +RUA H4 H4 H H 0 19.348 3.085 5.545 +RUA H41 H41 H H 0 20.624 2.653 6.305 +RUA H5 H5 H H 0 20.124 5.236 5.257 +RUA H51 H51 H H 0 21.295 4.267 4.801 +RUA H77 H77 H H 0 20.301 6.248 7.662 +RUA H6 H6 H H 0 22.117 6.022 6.210 +RUA H61 H61 H H 0 22.437 4.584 6.810 +RUA H88 H88 H H 0 21.800 7.292 8.846 +RUA H9 H9 H H 0 23.821 6.324 8.290 +RUA H91 H91 H H 0 23.512 5.062 9.201 +RUA H10 H10 H H 0 24.137 7.700 10.118 +RUA H101 H101 H H 0 24.990 6.394 10.395 +RUA H11 H11 H H 0 23.714 7.109 12.296 +RUA H111 H111 H H 0 23.444 5.634 11.920 +RUA H12 H12 H H 0 21.740 7.777 11.386 +RUA H121 H121 H H 0 21.429 6.588 12.324 +RUA H27 H27 H H 0 22.869 3.131 10.330 +RUA H271 H271 H H 0 21.789 2.519 9.407 +RUA H28 H28 H H 0 23.224 0.898 10.329 +RUA H281 H281 H H 0 21.729 0.603 10.592 +RUA H29 H29 H H 0 23.567 1.624 12.487 +RUA H291 H291 H H 0 22.813 0.232 12.592 +RUA H331 H331 H H 0 22.053 3.807 12.765 +RUA H30 H30 H H 0 21.859 1.877 14.056 +RUA H301 H301 H H 0 20.781 1.276 13.054 +RUA H332 H332 H H 0 19.353 3.222 13.517 +RUA H33 H33 H H 0 21.158 5.110 14.650 +RUA H33A H33A H H 0 20.733 3.736 15.327 +RUA H34 H34 H H 0 19.572 5.609 16.281 +RUA H341 H341 H H 0 18.571 4.512 15.722 +RUA H35 H35 H H 0 19.176 6.978 14.471 +RUA H351 H351 H H 0 17.784 6.545 14.987 +RUA H36 H36 H H 0 17.979 6.418 12.644 +RUA H361 H361 H H 0 17.512 5.087 13.277 loop_ _chem_comp_tree.comp_id @@ -121,223 +122,323 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -RUA C39 n/a C22 START -RUA H391 C39 . . -RUA H392 C39 . . -RUA H393 C39 . . -RUA C22 C39 C21 . -RUA H222 C22 . . -RUA C23 C22 C24 . -RUA H23 C23 . . -RUA H231 C23 . . -RUA C24 C23 H24 . -RUA H241 C24 . . -RUA H24 C24 . . -RUA C21 C22 C20 . -RUA H21 C21 . . -RUA H211 C21 . . -RUA C20 C21 N25 . -RUA H220 C20 . . -RUA C19 C20 C18 . -RUA H119 C19 . . -RUA C18 C19 H18 . -RUA H181 C18 . . -RUA H18 C18 . . -RUA N25 C20 RU . -RUA RU N25 N13 . -RUA N14 RU C15 . -RUA C15 N14 C16 . -RUA H15 C15 . . -RUA H151 C15 . . -RUA C16 C15 C17 . -RUA H16 C16 . . -RUA C17 C16 C38 . -RUA C38 C17 H381 . -RUA H383 C38 . . -RUA H382 C38 . . -RUA H381 C38 . . -RUA N37 RU C32 . -RUA C36 N37 C35 . -RUA H36 C36 . . -RUA H361 C36 . . -RUA C35 C36 C34 . -RUA H35 C35 . . -RUA H351 C35 . . -RUA C34 C35 C33 . -RUA H34 C34 . . -RUA H341 C34 . . -RUA C33 C34 H33 . -RUA H33A C33 . . -RUA H33 C33 . . -RUA C32 N37 C31 . -RUA H332 C32 . . -RUA C31 C32 N26 . -RUA H331 C31 . . -RUA C30 C31 C29 . -RUA H30 C30 . . -RUA H301 C30 . . -RUA C29 C30 C28 . -RUA H29 C29 . . -RUA H291 C29 . . -RUA C28 C29 C27 . -RUA H28 C28 . . -RUA H281 C28 . . -RUA C27 C28 H27 . -RUA H271 C27 . . -RUA H27 C27 . . -RUA N26 C31 . . -RUA N13 RU C8 . -RUA C12 N13 C11 . -RUA H12 C12 . . -RUA H121 C12 . . -RUA C11 C12 C10 . -RUA H11 C11 . . -RUA H111 C11 . . -RUA C10 C11 C9 . -RUA H10 C10 . . -RUA H101 C10 . . -RUA C9 C10 H9 . -RUA H91 C9 . . -RUA H9 C9 . . -RUA C8 N13 C7 . -RUA H88 C8 . . -RUA C7 C8 C6 . -RUA H77 C7 . . -RUA N2 C7 . . -RUA C6 C7 C5 . -RUA H6 C6 . . -RUA H61 C6 . . -RUA C5 C6 C4 . -RUA H5 C5 . . -RUA H51 C5 . . -RUA C4 C5 C3 . -RUA H4 C4 . . -RUA H41 C4 . . -RUA C3 C4 H3 . -RUA H31 C3 . . -RUA H3 C3 . END -RUA C17 C18 . ADD -RUA C19 N14 . ADD -RUA RU N2 . ADD -RUA RU N26 . ADD -RUA N25 C24 . ADD -RUA N2 C3 . ADD -RUA C8 C9 . ADD -RUA N26 C27 . ADD -RUA C32 C33 . ADD +RUA C39 n/a C22 START +RUA H391 C39 . . +RUA H392 C39 . . +RUA H393 C39 . . +RUA C22 C39 C21 . +RUA H222 C22 . . +RUA C23 C22 C24 . +RUA H23 C23 . . +RUA H231 C23 . . +RUA C24 C23 H24 . +RUA H241 C24 . . +RUA H24 C24 . . +RUA C21 C22 C20 . +RUA H21 C21 . . +RUA H211 C21 . . +RUA C20 C21 N25 . +RUA H220 C20 . . +RUA C19 C20 C18 . +RUA H119 C19 . . +RUA C18 C19 H18 . +RUA H181 C18 . . +RUA H18 C18 . . +RUA N25 C20 RU . +RUA RU N25 N13 . +RUA N14 RU C15 . +RUA C15 N14 C16 . +RUA H15 C15 . . +RUA H151 C15 . . +RUA C16 C15 C17 . +RUA H16 C16 . . +RUA C17 C16 C38 . +RUA C38 C17 H381 . +RUA H383 C38 . . +RUA H382 C38 . . +RUA H381 C38 . . +RUA N37 RU C32 . +RUA C36 N37 C35 . +RUA H36 C36 . . +RUA H361 C36 . . +RUA C35 C36 C34 . +RUA H35 C35 . . +RUA H351 C35 . . +RUA C34 C35 C33 . +RUA H34 C34 . . +RUA H341 C34 . . +RUA C33 C34 H33 . +RUA H33A C33 . . +RUA H33 C33 . . +RUA C32 N37 C31 . +RUA H332 C32 . . +RUA C31 C32 N26 . +RUA H331 C31 . . +RUA C30 C31 C29 . +RUA H30 C30 . . +RUA H301 C30 . . +RUA C29 C30 C28 . +RUA H29 C29 . . +RUA H291 C29 . . +RUA C28 C29 C27 . +RUA H28 C28 . . +RUA H281 C28 . . +RUA C27 C28 H27 . +RUA H271 C27 . . +RUA H27 C27 . . +RUA N26 C31 . . +RUA N13 RU C8 . +RUA C12 N13 C11 . +RUA H12 C12 . . +RUA H121 C12 . . +RUA C11 C12 C10 . +RUA H11 C11 . . +RUA H111 C11 . . +RUA C10 C11 C9 . +RUA H10 C10 . . +RUA H101 C10 . . +RUA C9 C10 H9 . +RUA H91 C9 . . +RUA H9 C9 . . +RUA C8 N13 C7 . +RUA H88 C8 . . +RUA C7 C8 C6 . +RUA H77 C7 . . +RUA N2 C7 . . +RUA C6 C7 C5 . +RUA H6 C6 . . +RUA H61 C6 . . +RUA C5 C6 C4 . +RUA H5 C5 . . +RUA H51 C5 . . +RUA C4 C5 C3 . +RUA H4 C4 . . +RUA H41 C4 . . +RUA C3 C4 H3 . +RUA H31 C3 . . +RUA H3 C3 . END +RUA C17 C18 . ADD +RUA C19 N14 . ADD +RUA RU N2 . ADD +RUA RU N26 . ADD +RUA N25 C24 . ADD +RUA N2 C3 . ADD +RUA C8 C9 . ADD +RUA N26 C27 . ADD +RUA C32 C33 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RUA C38 C(C[6]C[6]2)(H)3 +RUA C17 C[6](C[6]C[6]HH)(C[6]C[6]H)(CH3){1|C<4>,1|N<2>,3|H<1>} +RUA C18 C[6](C[6]C[6]N[6]H)(C[6]C[6]C)(H)2{1|N<2>,2|C<4>,2|H<1>} +RUA C19 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){1|C<3>,3|C<4>,4|H<1>} +RUA C16 C[6](C[6]N[6]HH)(C[6]C[6]C)(H){1|C<4>,2|H<1>} +RUA C15 C[6](C[6]C[6]H)(N[6]C[6])(H)2{1|H<1>,3|C<4>} +RUA N14 N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>} +RUA N25 N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} +RUA C24 C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|H<1>,3|C<4>} +RUA C23 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +RUA C20 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){1|C<3>,3|C<4>,5|H<1>} +RUA C21 C[6](C[6]C[6]N[6]H)(C[6]C[6]CH)(H)2{1|N<2>,2|C<4>,3|H<1>} +RUA C22 C[6](C[6]C[6]HH)2(CH3)(H){1|C<4>,1|N<2>,3|H<1>} +RUA C39 C(C[6]C[6]2H)(H)3 +RUA N2 N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} +RUA C3 C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +RUA C4 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +RUA C5 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +RUA C7 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} +RUA C6 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} +RUA C8 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} +RUA C9 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} +RUA C10 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +RUA C11 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +RUA C12 C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +RUA N13 N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} +RUA N26 N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} +RUA C27 C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +RUA C28 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +RUA C29 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +RUA C31 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} +RUA C30 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} +RUA C32 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} +RUA C33 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} +RUA C34 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +RUA C35 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +RUA C36 C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +RUA N37 N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} +RUA H381 H(CC[6]HH) +RUA H382 H(CC[6]HH) +RUA H383 H(CC[6]HH) +RUA H18 H(C[6]C[6]2H) +RUA H181 H(C[6]C[6]2H) +RUA H119 H(C[6]C[6]2N[6]) +RUA H16 H(C[6]C[6]2) +RUA H15 H(C[6]C[6]N[6]H) +RUA H151 H(C[6]C[6]N[6]H) +RUA H24 H(C[6]C[6]N[6]H) +RUA H241 H(C[6]C[6]N[6]H) +RUA H23 H(C[6]C[6]2H) +RUA H231 H(C[6]C[6]2H) +RUA H220 H(C[6]C[6]2N[6]) +RUA H21 H(C[6]C[6]2H) +RUA H211 H(C[6]C[6]2H) +RUA H222 H(C[6]C[6]2C) +RUA H391 H(CC[6]HH) +RUA H392 H(CC[6]HH) +RUA H393 H(CC[6]HH) +RUA H3 H(C[6]C[6]N[6]H) +RUA H31 H(C[6]C[6]N[6]H) +RUA H4 H(C[6]C[6]2H) +RUA H41 H(C[6]C[6]2H) +RUA H5 H(C[6]C[6]2H) +RUA H51 H(C[6]C[6]2H) +RUA H77 H(C[6]C[6]2N[6]) +RUA H6 H(C[6]C[6]2H) +RUA H61 H(C[6]C[6]2H) +RUA H88 H(C[6]C[6]2N[6]) +RUA H9 H(C[6]C[6]2H) +RUA H91 H(C[6]C[6]2H) +RUA H10 H(C[6]C[6]2H) +RUA H101 H(C[6]C[6]2H) +RUA H11 H(C[6]C[6]2H) +RUA H111 H(C[6]C[6]2H) +RUA H12 H(C[6]C[6]N[6]H) +RUA H121 H(C[6]C[6]N[6]H) +RUA H27 H(C[6]C[6]N[6]H) +RUA H271 H(C[6]C[6]N[6]H) +RUA H28 H(C[6]C[6]2H) +RUA H281 H(C[6]C[6]2H) +RUA H29 H(C[6]C[6]2H) +RUA H291 H(C[6]C[6]2H) +RUA H331 H(C[6]C[6]2N[6]) +RUA H30 H(C[6]C[6]2H) +RUA H301 H(C[6]C[6]2H) +RUA H332 H(C[6]C[6]2N[6]) +RUA H33 H(C[6]C[6]2H) +RUA H33A H(C[6]C[6]2H) +RUA H34 H(C[6]C[6]2H) +RUA H341 H(C[6]C[6]2H) +RUA H35 H(C[6]C[6]2H) +RUA H351 H(C[6]C[6]2H) +RUA H36 H(C[6]C[6]N[6]H) +RUA H361 H(C[6]C[6]N[6]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RUA C38 C17 single 1.500 0.020 1.500 0.020 -RUA H381 C38 single 1.089 0.010 0.989 0.005 -RUA H382 C38 single 1.089 0.010 0.989 0.005 -RUA H383 C38 single 1.089 0.010 0.989 0.005 -RUA C17 C18 single 1.510 0.020 1.510 0.020 -RUA C17 C16 double 1.340 0.020 1.340 0.020 -RUA C18 C19 single 1.524 0.020 1.524 0.020 -RUA H18 C18 single 1.089 0.010 0.989 0.005 -RUA H181 C18 single 1.089 0.010 0.989 0.005 -RUA C19 N14 single 1.469 0.020 1.469 0.020 -RUA C19 C20 single 1.524 0.020 1.524 0.020 -RUA H119 C19 single 1.089 0.010 0.989 0.005 -RUA C16 C15 single 1.510 0.020 1.510 0.020 -RUA H16 C16 single 1.082 0.013 0.975 0.010 -RUA C15 N14 single 1.469 0.020 1.469 0.020 -RUA H15 C15 single 1.089 0.010 0.989 0.005 -RUA H151 C15 single 1.089 0.010 0.989 0.005 -RUA N14 RU single 2.106 0.020 2.106 0.020 -RUA RU N25 single 2.117 0.020 2.117 0.020 -RUA RU N2 single 2.115 0.020 2.115 0.020 -RUA N13 RU single 2.110 0.020 2.110 0.020 -RUA RU N26 single 2.121 0.020 2.121 0.020 -RUA N37 RU single 2.110 0.020 2.110 0.020 -RUA N25 C24 single 1.469 0.020 1.469 0.020 -RUA N25 C20 single 1.469 0.020 1.469 0.020 -RUA C24 C23 single 1.524 0.020 1.524 0.020 -RUA H24 C24 single 1.089 0.010 0.989 0.005 -RUA H241 C24 single 1.089 0.010 0.989 0.005 -RUA C23 C22 single 1.524 0.020 1.524 0.020 -RUA H23 C23 single 1.089 0.010 0.989 0.005 -RUA H231 C23 single 1.089 0.010 0.989 0.005 -RUA C20 C21 single 1.524 0.020 1.524 0.020 -RUA H220 C20 single 1.089 0.010 0.989 0.005 -RUA C21 C22 single 1.524 0.020 1.524 0.020 -RUA H21 C21 single 1.089 0.010 0.989 0.005 -RUA H211 C21 single 1.089 0.010 0.989 0.005 -RUA C22 C39 single 1.524 0.020 1.524 0.020 -RUA H222 C22 single 1.089 0.010 0.989 0.005 -RUA H391 C39 single 1.089 0.010 0.989 0.005 -RUA H392 C39 single 1.089 0.010 0.989 0.005 -RUA H393 C39 single 1.089 0.010 0.989 0.005 -RUA N2 C3 single 1.469 0.020 1.469 0.020 -RUA N2 C7 single 1.469 0.020 1.469 0.020 -RUA C3 C4 single 1.524 0.020 1.524 0.020 -RUA H3 C3 single 1.089 0.010 0.989 0.005 -RUA H31 C3 single 1.089 0.010 0.989 0.005 -RUA C4 C5 single 1.524 0.020 1.524 0.020 -RUA H4 C4 single 1.089 0.010 0.989 0.005 -RUA H41 C4 single 1.089 0.010 0.989 0.005 -RUA C5 C6 single 1.524 0.020 1.524 0.020 -RUA H5 C5 single 1.089 0.010 0.989 0.005 -RUA H51 C5 single 1.089 0.010 0.989 0.005 -RUA C6 C7 single 1.524 0.020 1.524 0.020 -RUA C7 C8 single 1.524 0.020 1.524 0.020 -RUA H77 C7 single 1.089 0.010 0.989 0.005 -RUA H6 C6 single 1.089 0.010 0.989 0.005 -RUA H61 C6 single 1.089 0.010 0.989 0.005 -RUA C8 C9 single 1.524 0.020 1.524 0.020 -RUA C8 N13 single 1.469 0.020 1.469 0.020 -RUA H88 C8 single 1.089 0.010 0.989 0.005 -RUA C9 C10 single 1.524 0.020 1.524 0.020 -RUA H9 C9 single 1.089 0.010 0.989 0.005 -RUA H91 C9 single 1.089 0.010 0.989 0.005 -RUA C10 C11 single 1.524 0.020 1.524 0.020 -RUA H10 C10 single 1.089 0.010 0.989 0.005 -RUA H101 C10 single 1.089 0.010 0.989 0.005 -RUA C11 C12 single 1.524 0.020 1.524 0.020 -RUA H11 C11 single 1.089 0.010 0.989 0.005 -RUA H111 C11 single 1.089 0.010 0.989 0.005 -RUA C12 N13 single 1.469 0.020 1.469 0.020 -RUA H12 C12 single 1.089 0.010 0.989 0.005 -RUA H121 C12 single 1.089 0.010 0.989 0.005 -RUA N26 C27 single 1.469 0.020 1.469 0.020 -RUA N26 C31 single 1.469 0.020 1.469 0.020 -RUA C27 C28 single 1.524 0.020 1.524 0.020 -RUA H27 C27 single 1.089 0.010 0.989 0.005 -RUA H271 C27 single 1.089 0.010 0.989 0.005 -RUA C28 C29 single 1.524 0.020 1.524 0.020 -RUA H28 C28 single 1.089 0.010 0.989 0.005 -RUA H281 C28 single 1.089 0.010 0.989 0.005 -RUA C29 C30 single 1.524 0.020 1.524 0.020 -RUA H29 C29 single 1.089 0.010 0.989 0.005 -RUA H291 C29 single 1.089 0.010 0.989 0.005 -RUA C30 C31 single 1.524 0.020 1.524 0.020 -RUA C31 C32 single 1.524 0.020 1.524 0.020 -RUA H331 C31 single 1.089 0.010 0.989 0.005 -RUA H30 C30 single 1.089 0.010 0.989 0.005 -RUA H301 C30 single 1.089 0.010 0.989 0.005 -RUA C32 C33 single 1.524 0.020 1.524 0.020 -RUA C32 N37 single 1.469 0.020 1.469 0.020 -RUA H332 C32 single 1.089 0.010 0.989 0.005 -RUA C33 C34 single 1.524 0.020 1.524 0.020 -RUA H33 C33 single 1.089 0.010 0.989 0.005 -RUA H33A C33 single 1.089 0.010 0.989 0.005 -RUA C34 C35 single 1.524 0.020 1.524 0.020 -RUA H34 C34 single 1.089 0.010 0.989 0.005 -RUA H341 C34 single 1.089 0.010 0.989 0.005 -RUA C35 C36 single 1.524 0.020 1.524 0.020 -RUA H35 C35 single 1.089 0.010 0.989 0.005 -RUA H351 C35 single 1.089 0.010 0.989 0.005 -RUA C36 N37 single 1.469 0.020 1.469 0.020 -RUA H36 C36 single 1.089 0.010 0.989 0.005 -RUA H361 C36 single 1.089 0.010 0.989 0.005 +RUA N14 RU SINGLE n 2.07 0.06 2.07 0.06 +RUA RU N25 SINGLE n 2.07 0.06 2.07 0.06 +RUA RU N2 SINGLE n 2.07 0.06 2.07 0.06 +RUA RU N13 SINGLE n 2.07 0.06 2.07 0.06 +RUA RU N26 SINGLE n 2.07 0.06 2.07 0.06 +RUA RU N37 SINGLE n 2.07 0.06 2.07 0.06 +RUA C38 C17 SINGLE n 1.502 0.0100 1.502 0.0100 +RUA C17 C18 SINGLE n 1.501 0.0100 1.501 0.0100 +RUA C17 C16 DOUBLE n 1.328 0.0103 1.328 0.0103 +RUA C18 C19 SINGLE n 1.522 0.0141 1.522 0.0141 +RUA C19 N14 SINGLE n 1.467 0.0200 1.467 0.0200 +RUA C19 C20 SINGLE n 1.536 0.0170 1.536 0.0170 +RUA C16 C15 SINGLE n 1.484 0.0200 1.484 0.0200 +RUA C15 N14 SINGLE n 1.472 0.0200 1.472 0.0200 +RUA N25 C24 SINGLE n 1.463 0.0200 1.463 0.0200 +RUA N25 C20 SINGLE n 1.467 0.0200 1.467 0.0200 +RUA C24 C23 SINGLE n 1.506 0.0100 1.506 0.0100 +RUA C23 C22 SINGLE n 1.526 0.0100 1.526 0.0100 +RUA C20 C21 SINGLE n 1.517 0.0115 1.517 0.0115 +RUA C21 C22 SINGLE n 1.528 0.0100 1.528 0.0100 +RUA C22 C39 SINGLE n 1.524 0.0161 1.524 0.0161 +RUA N2 C3 SINGLE n 1.463 0.0200 1.463 0.0200 +RUA N2 C7 SINGLE n 1.467 0.0200 1.467 0.0200 +RUA C3 C4 SINGLE n 1.501 0.0100 1.501 0.0100 +RUA C4 C5 SINGLE n 1.518 0.0119 1.518 0.0119 +RUA C5 C6 SINGLE n 1.524 0.0198 1.524 0.0198 +RUA C7 C6 SINGLE n 1.513 0.0111 1.513 0.0111 +RUA C7 C8 SINGLE n 1.536 0.0170 1.536 0.0170 +RUA C8 C9 SINGLE n 1.513 0.0111 1.513 0.0111 +RUA C8 N13 SINGLE n 1.467 0.0200 1.467 0.0200 +RUA C9 C10 SINGLE n 1.524 0.0198 1.524 0.0198 +RUA C10 C11 SINGLE n 1.518 0.0119 1.518 0.0119 +RUA C11 C12 SINGLE n 1.501 0.0100 1.501 0.0100 +RUA C12 N13 SINGLE n 1.463 0.0200 1.463 0.0200 +RUA N26 C27 SINGLE n 1.463 0.0200 1.463 0.0200 +RUA N26 C31 SINGLE n 1.467 0.0200 1.467 0.0200 +RUA C27 C28 SINGLE n 1.501 0.0100 1.501 0.0100 +RUA C28 C29 SINGLE n 1.518 0.0119 1.518 0.0119 +RUA C29 C30 SINGLE n 1.524 0.0198 1.524 0.0198 +RUA C31 C30 SINGLE n 1.513 0.0111 1.513 0.0111 +RUA C31 C32 SINGLE n 1.536 0.0170 1.536 0.0170 +RUA C32 C33 SINGLE n 1.513 0.0111 1.513 0.0111 +RUA C32 N37 SINGLE n 1.467 0.0200 1.467 0.0200 +RUA C33 C34 SINGLE n 1.524 0.0198 1.524 0.0198 +RUA C34 C35 SINGLE n 1.518 0.0119 1.518 0.0119 +RUA C35 C36 SINGLE n 1.501 0.0100 1.501 0.0100 +RUA C36 N37 SINGLE n 1.463 0.0200 1.463 0.0200 +RUA C38 H381 SINGLE n 1.092 0.0100 0.967 0.0130 +RUA C38 H382 SINGLE n 1.092 0.0100 0.967 0.0130 +RUA C38 H383 SINGLE n 1.092 0.0100 0.967 0.0130 +RUA C18 H18 SINGLE n 1.092 0.0100 0.979 0.0120 +RUA C18 H181 SINGLE n 1.092 0.0100 0.979 0.0120 +RUA C19 H119 SINGLE n 1.092 0.0100 0.987 0.0177 +RUA C16 H16 SINGLE n 1.085 0.0150 0.946 0.0180 +RUA C15 H15 SINGLE n 1.092 0.0100 0.978 0.0189 +RUA C15 H151 SINGLE n 1.092 0.0100 0.978 0.0189 +RUA C24 H24 SINGLE n 1.092 0.0100 0.957 0.0111 +RUA C24 H241 SINGLE n 1.092 0.0100 0.957 0.0111 +RUA C23 H23 SINGLE n 1.092 0.0100 0.979 0.0100 +RUA C23 H231 SINGLE n 1.092 0.0100 0.979 0.0100 +RUA C20 H220 SINGLE n 1.092 0.0100 0.987 0.0177 +RUA C21 H21 SINGLE n 1.092 0.0100 0.979 0.0166 +RUA C21 H211 SINGLE n 1.092 0.0100 0.979 0.0166 +RUA C22 H222 SINGLE n 1.092 0.0100 0.989 0.0144 +RUA C39 H391 SINGLE n 1.092 0.0100 0.972 0.0143 +RUA C39 H392 SINGLE n 1.092 0.0100 0.972 0.0143 +RUA C39 H393 SINGLE n 1.092 0.0100 0.972 0.0143 +RUA C3 H3 SINGLE n 1.092 0.0100 0.957 0.0111 +RUA C3 H31 SINGLE n 1.092 0.0100 0.957 0.0111 +RUA C4 H4 SINGLE n 1.092 0.0100 0.955 0.0164 +RUA C4 H41 SINGLE n 1.092 0.0100 0.955 0.0164 +RUA C5 H5 SINGLE n 1.092 0.0100 0.982 0.0118 +RUA C5 H51 SINGLE n 1.092 0.0100 0.982 0.0118 +RUA C7 H77 SINGLE n 1.092 0.0100 0.987 0.0177 +RUA C6 H6 SINGLE n 1.092 0.0100 0.984 0.0100 +RUA C6 H61 SINGLE n 1.092 0.0100 0.984 0.0100 +RUA C8 H88 SINGLE n 1.092 0.0100 0.987 0.0177 +RUA C9 H9 SINGLE n 1.092 0.0100 0.984 0.0100 +RUA C9 H91 SINGLE n 1.092 0.0100 0.984 0.0100 +RUA C10 H10 SINGLE n 1.092 0.0100 0.982 0.0118 +RUA C10 H101 SINGLE n 1.092 0.0100 0.982 0.0118 +RUA C11 H11 SINGLE n 1.092 0.0100 0.955 0.0164 +RUA C11 H111 SINGLE n 1.092 0.0100 0.955 0.0164 +RUA C12 H12 SINGLE n 1.092 0.0100 0.957 0.0111 +RUA C12 H121 SINGLE n 1.092 0.0100 0.957 0.0111 +RUA C27 H27 SINGLE n 1.092 0.0100 0.957 0.0111 +RUA C27 H271 SINGLE n 1.092 0.0100 0.957 0.0111 +RUA C28 H28 SINGLE n 1.092 0.0100 0.955 0.0164 +RUA C28 H281 SINGLE n 1.092 0.0100 0.955 0.0164 +RUA C29 H29 SINGLE n 1.092 0.0100 0.982 0.0118 +RUA C29 H291 SINGLE n 1.092 0.0100 0.982 0.0118 +RUA C31 H331 SINGLE n 1.092 0.0100 0.987 0.0177 +RUA C30 H30 SINGLE n 1.092 0.0100 0.984 0.0100 +RUA C30 H301 SINGLE n 1.092 0.0100 0.984 0.0100 +RUA C32 H332 SINGLE n 1.092 0.0100 0.987 0.0177 +RUA C33 H33 SINGLE n 1.092 0.0100 0.984 0.0100 +RUA C33 H33A SINGLE n 1.092 0.0100 0.984 0.0100 +RUA C34 H34 SINGLE n 1.092 0.0100 0.982 0.0118 +RUA C34 H341 SINGLE n 1.092 0.0100 0.982 0.0118 +RUA C35 H35 SINGLE n 1.092 0.0100 0.955 0.0164 +RUA C35 H351 SINGLE n 1.092 0.0100 0.955 0.0164 +RUA C36 H36 SINGLE n 1.092 0.0100 0.957 0.0111 +RUA C36 H361 SINGLE n 1.092 0.0100 0.957 0.0111 loop_ _chem_comp_angle.comp_id @@ -346,225 +447,225 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RUA H391 C39 H392 109.470 3.000 -RUA H391 C39 H393 109.470 3.000 -RUA H392 C39 H393 109.470 3.000 -RUA H391 C39 C22 109.470 3.000 -RUA H392 C39 C22 109.470 3.000 -RUA H393 C39 C22 109.470 3.000 -RUA C39 C22 H222 108.340 3.000 -RUA C39 C22 C23 111.000 3.000 -RUA C39 C22 C21 111.000 3.000 -RUA H222 C22 C23 108.340 3.000 -RUA H222 C22 C21 108.340 3.000 -RUA C23 C22 C21 109.470 3.000 -RUA C22 C23 H23 109.470 3.000 -RUA C22 C23 H231 109.470 3.000 -RUA C22 C23 C24 111.000 3.000 -RUA H23 C23 H231 107.900 3.000 -RUA H23 C23 C24 109.470 3.000 -RUA H231 C23 C24 109.470 3.000 -RUA C23 C24 H241 109.470 3.000 -RUA C23 C24 H24 109.470 3.000 -RUA C23 C24 N25 109.470 3.000 -RUA H241 C24 H24 107.900 3.000 -RUA H241 C24 N25 109.470 3.000 -RUA H24 C24 N25 109.470 3.000 -RUA C22 C21 H21 109.470 3.000 -RUA C22 C21 H211 109.470 3.000 -RUA C22 C21 C20 111.000 3.000 -RUA H21 C21 H211 107.900 3.000 -RUA H21 C21 C20 109.470 3.000 -RUA H211 C21 C20 109.470 3.000 -RUA C21 C20 H220 108.340 3.000 -RUA C21 C20 C19 111.000 3.000 -RUA C21 C20 N25 109.500 3.000 -RUA H220 C20 C19 108.340 3.000 -RUA H220 C20 N25 109.500 3.000 -RUA C19 C20 N25 109.500 3.000 -RUA C20 C19 H119 108.340 3.000 -RUA C20 C19 C18 111.000 3.000 -RUA C20 C19 N14 109.500 3.000 -RUA H119 C19 C18 108.340 3.000 -RUA H119 C19 N14 109.500 3.000 -RUA C18 C19 N14 109.500 3.000 -RUA C19 C18 H181 109.470 3.000 -RUA C19 C18 H18 109.470 3.000 -RUA C19 C18 C17 109.470 3.000 -RUA H181 C18 H18 107.900 3.000 -RUA H181 C18 C17 109.470 3.000 -RUA H18 C18 C17 109.470 3.000 -RUA C20 N25 RU 109.500 3.000 -RUA C20 N25 C24 109.470 3.000 -RUA RU N25 C24 109.500 3.000 -RUA N25 RU N14 90.000 3.000 -RUA N25 RU N37 90.000 3.000 -RUA N25 RU N13 90.000 3.000 -RUA N25 RU N2 180.000 3.000 -RUA N25 RU N26 90.000 3.000 -RUA N14 RU N37 90.000 3.000 -RUA N14 RU N13 90.000 3.000 -RUA N37 RU N13 180.000 3.000 -RUA N2 RU N26 90.000 3.000 -RUA N14 RU N2 90.000 3.000 -RUA N37 RU N2 90.000 3.000 -RUA N13 RU N2 90.000 3.000 -RUA N14 RU N26 180.000 3.000 -RUA N37 RU N26 90.000 3.000 -RUA N13 RU N26 90.000 3.000 -RUA RU N14 C15 109.500 3.000 -RUA RU N14 C19 109.500 3.000 -RUA C15 N14 C19 109.470 3.000 -RUA N14 C15 H15 109.470 3.000 -RUA N14 C15 H151 109.470 3.000 -RUA N14 C15 C16 109.500 3.000 -RUA H15 C15 H151 107.900 3.000 -RUA H15 C15 C16 109.470 3.000 -RUA H151 C15 C16 109.470 3.000 -RUA C15 C16 H16 120.000 3.000 -RUA C15 C16 C17 120.500 3.000 -RUA H16 C16 C17 120.000 3.000 -RUA C16 C17 C38 120.000 3.000 -RUA C16 C17 C18 120.000 3.000 -RUA C38 C17 C18 120.000 3.000 -RUA C17 C38 H383 109.470 3.000 -RUA C17 C38 H382 109.470 3.000 -RUA C17 C38 H381 109.470 3.000 -RUA H383 C38 H382 109.470 3.000 -RUA H383 C38 H381 109.470 3.000 -RUA H382 C38 H381 109.470 3.000 -RUA RU N37 C36 109.500 3.000 -RUA RU N37 C32 109.500 3.000 -RUA C36 N37 C32 109.470 3.000 -RUA N37 C36 H36 109.470 3.000 -RUA N37 C36 H361 109.470 3.000 -RUA N37 C36 C35 109.470 3.000 -RUA H36 C36 H361 107.900 3.000 -RUA H36 C36 C35 109.470 3.000 -RUA H361 C36 C35 109.470 3.000 -RUA C36 C35 H35 109.470 3.000 -RUA C36 C35 H351 109.470 3.000 -RUA C36 C35 C34 111.000 3.000 -RUA H35 C35 H351 107.900 3.000 -RUA H35 C35 C34 109.470 3.000 -RUA H351 C35 C34 109.470 3.000 -RUA C35 C34 H34 109.470 3.000 -RUA C35 C34 H341 109.470 3.000 -RUA C35 C34 C33 111.000 3.000 -RUA H34 C34 H341 107.900 3.000 -RUA H34 C34 C33 109.470 3.000 -RUA H341 C34 C33 109.470 3.000 -RUA C34 C33 H33A 109.470 3.000 -RUA C34 C33 H33 109.470 3.000 -RUA C34 C33 C32 111.000 3.000 -RUA H33A C33 H33 107.900 3.000 -RUA H33A C33 C32 109.470 3.000 -RUA H33 C33 C32 109.470 3.000 -RUA N37 C32 H332 109.500 3.000 -RUA N37 C32 C31 109.500 3.000 -RUA N37 C32 C33 109.500 3.000 -RUA H332 C32 C31 108.340 3.000 -RUA H332 C32 C33 108.340 3.000 -RUA C31 C32 C33 111.000 3.000 -RUA C32 C31 H331 108.340 3.000 -RUA C32 C31 C30 111.000 3.000 -RUA C32 C31 N26 109.500 3.000 -RUA H331 C31 C30 108.340 3.000 -RUA H331 C31 N26 109.500 3.000 -RUA C30 C31 N26 109.500 3.000 -RUA C31 C30 H30 109.470 3.000 -RUA C31 C30 H301 109.470 3.000 -RUA C31 C30 C29 111.000 3.000 -RUA H30 C30 H301 107.900 3.000 -RUA H30 C30 C29 109.470 3.000 -RUA H301 C30 C29 109.470 3.000 -RUA C30 C29 H29 109.470 3.000 -RUA C30 C29 H291 109.470 3.000 -RUA C30 C29 C28 111.000 3.000 -RUA H29 C29 H291 107.900 3.000 -RUA H29 C29 C28 109.470 3.000 -RUA H291 C29 C28 109.470 3.000 -RUA C29 C28 H28 109.470 3.000 -RUA C29 C28 H281 109.470 3.000 -RUA C29 C28 C27 111.000 3.000 -RUA H28 C28 H281 107.900 3.000 -RUA H28 C28 C27 109.470 3.000 -RUA H281 C28 C27 109.470 3.000 -RUA C28 C27 H271 109.470 3.000 -RUA C28 C27 H27 109.470 3.000 -RUA C28 C27 N26 109.470 3.000 -RUA H271 C27 H27 107.900 3.000 -RUA H271 C27 N26 109.470 3.000 -RUA H27 C27 N26 109.470 3.000 -RUA C31 N26 RU 109.500 3.000 -RUA C31 N26 C27 109.470 3.000 -RUA RU N26 C27 109.500 3.000 -RUA RU N13 C12 109.500 3.000 -RUA RU N13 C8 109.500 3.000 -RUA C12 N13 C8 109.470 3.000 -RUA N13 C12 H12 109.470 3.000 -RUA N13 C12 H121 109.470 3.000 -RUA N13 C12 C11 109.470 3.000 -RUA H12 C12 H121 107.900 3.000 -RUA H12 C12 C11 109.470 3.000 -RUA H121 C12 C11 109.470 3.000 -RUA C12 C11 H11 109.470 3.000 -RUA C12 C11 H111 109.470 3.000 -RUA C12 C11 C10 111.000 3.000 -RUA H11 C11 H111 107.900 3.000 -RUA H11 C11 C10 109.470 3.000 -RUA H111 C11 C10 109.470 3.000 -RUA C11 C10 H10 109.470 3.000 -RUA C11 C10 H101 109.470 3.000 -RUA C11 C10 C9 111.000 3.000 -RUA H10 C10 H101 107.900 3.000 -RUA H10 C10 C9 109.470 3.000 -RUA H101 C10 C9 109.470 3.000 -RUA C10 C9 H91 109.470 3.000 -RUA C10 C9 H9 109.470 3.000 -RUA C10 C9 C8 111.000 3.000 -RUA H91 C9 H9 107.900 3.000 -RUA H91 C9 C8 109.470 3.000 -RUA H9 C9 C8 109.470 3.000 -RUA N13 C8 H88 109.500 3.000 -RUA N13 C8 C7 109.500 3.000 -RUA N13 C8 C9 109.500 3.000 -RUA H88 C8 C7 108.340 3.000 -RUA H88 C8 C9 108.340 3.000 -RUA C7 C8 C9 111.000 3.000 -RUA C8 C7 H77 108.340 3.000 -RUA C8 C7 N2 109.500 3.000 -RUA C8 C7 C6 111.000 3.000 -RUA H77 C7 N2 109.500 3.000 -RUA H77 C7 C6 108.340 3.000 -RUA N2 C7 C6 109.500 3.000 -RUA C7 N2 RU 109.500 3.000 -RUA C7 N2 C3 109.470 3.000 -RUA RU N2 C3 109.500 3.000 -RUA C7 C6 H6 109.470 3.000 -RUA C7 C6 H61 109.470 3.000 -RUA C7 C6 C5 111.000 3.000 -RUA H6 C6 H61 107.900 3.000 -RUA H6 C6 C5 109.470 3.000 -RUA H61 C6 C5 109.470 3.000 -RUA C6 C5 H5 109.470 3.000 -RUA C6 C5 H51 109.470 3.000 -RUA C6 C5 C4 111.000 3.000 -RUA H5 C5 H51 107.900 3.000 -RUA H5 C5 C4 109.470 3.000 -RUA H51 C5 C4 109.470 3.000 -RUA C5 C4 H4 109.470 3.000 -RUA C5 C4 H41 109.470 3.000 -RUA C5 C4 C3 111.000 3.000 -RUA H4 C4 H41 107.900 3.000 -RUA H4 C4 C3 109.470 3.000 -RUA H41 C4 C3 109.470 3.000 -RUA C4 C3 H31 109.470 3.000 -RUA C4 C3 H3 109.470 3.000 -RUA C4 C3 N2 109.470 3.000 -RUA H31 C3 H3 107.900 3.000 -RUA H31 C3 N2 109.470 3.000 -RUA H3 C3 N2 109.470 3.000 +RUA RU N14 C19 109.47 5.0 +RUA RU N14 C15 109.47 5.0 +RUA RU N25 C24 109.47 5.0 +RUA RU N25 C20 109.47 5.0 +RUA RU N2 C3 109.47 5.0 +RUA RU N2 C7 109.47 5.0 +RUA RU N13 C8 109.47 5.0 +RUA RU N13 C12 109.47 5.0 +RUA RU N26 C27 109.47 5.0 +RUA RU N26 C31 109.47 5.0 +RUA RU N37 C32 109.47 5.0 +RUA RU N37 C36 109.47 5.0 +RUA C17 C38 H381 109.586 1.50 +RUA C17 C38 H382 109.586 1.50 +RUA C17 C38 H383 109.586 1.50 +RUA H381 C38 H382 109.274 3.00 +RUA H381 C38 H383 109.274 3.00 +RUA H382 C38 H383 109.274 3.00 +RUA C38 C17 C18 115.236 3.00 +RUA C38 C17 C16 123.028 1.96 +RUA C18 C17 C16 121.736 1.78 +RUA C17 C18 C19 109.056 3.00 +RUA C17 C18 H18 108.781 1.50 +RUA C17 C18 H181 108.781 1.50 +RUA C19 C18 H18 108.963 1.50 +RUA C19 C18 H181 108.963 1.50 +RUA H18 C18 H181 107.841 2.09 +RUA C18 C19 N14 111.943 3.00 +RUA C18 C19 C20 112.583 3.00 +RUA C18 C19 H119 109.191 1.51 +RUA N14 C19 C20 109.378 3.00 +RUA N14 C19 H119 108.335 2.43 +RUA C20 C19 H119 109.106 1.60 +RUA C17 C16 C15 122.042 3.00 +RUA C17 C16 H16 119.165 3.00 +RUA C15 C16 H16 118.793 3.00 +RUA C16 C15 N14 113.561 3.00 +RUA C16 C15 H15 108.976 2.14 +RUA C16 C15 H151 108.976 2.14 +RUA N14 C15 H15 108.619 1.50 +RUA N14 C15 H151 108.619 1.50 +RUA H15 C15 H151 106.729 3.00 +RUA C19 N14 C15 111.133 2.52 +RUA C24 N25 C20 111.133 2.52 +RUA N25 C24 C23 111.177 1.81 +RUA N25 C24 H24 108.644 3.00 +RUA N25 C24 H241 108.644 3.00 +RUA C23 C24 H24 109.419 1.50 +RUA C23 C24 H241 109.419 1.50 +RUA H24 C24 H241 108.110 1.50 +RUA C24 C23 C22 109.541 2.06 +RUA C24 C23 H23 109.382 1.50 +RUA C24 C23 H231 109.382 1.50 +RUA C22 C23 H23 109.211 1.50 +RUA C22 C23 H231 109.211 1.50 +RUA H23 C23 H231 107.941 1.50 +RUA C19 C20 N25 109.378 3.00 +RUA C19 C20 C21 112.583 3.00 +RUA C19 C20 H220 109.106 1.60 +RUA N25 C20 C21 111.943 3.00 +RUA N25 C20 H220 108.335 2.43 +RUA C21 C20 H220 108.939 1.69 +RUA C20 C21 C22 112.203 1.50 +RUA C20 C21 H21 109.153 1.50 +RUA C20 C21 H211 109.153 1.50 +RUA C22 C21 H21 109.154 1.50 +RUA C22 C21 H211 109.154 1.50 +RUA H21 C21 H211 108.004 1.50 +RUA C23 C22 C21 109.566 1.50 +RUA C23 C22 C39 111.660 1.50 +RUA C23 C22 H222 108.050 1.50 +RUA C21 C22 C39 111.458 1.73 +RUA C21 C22 H222 107.539 2.72 +RUA C39 C22 H222 108.002 1.54 +RUA C22 C39 H391 109.607 1.50 +RUA C22 C39 H392 109.607 1.50 +RUA C22 C39 H393 109.607 1.50 +RUA H391 C39 H392 109.302 2.22 +RUA H391 C39 H393 109.302 2.22 +RUA H392 C39 H393 109.302 2.22 +RUA C3 N2 C7 111.133 2.52 +RUA N2 C3 C4 111.177 1.81 +RUA N2 C3 H3 108.644 3.00 +RUA N2 C3 H31 108.644 3.00 +RUA C4 C3 H3 109.642 1.50 +RUA C4 C3 H31 109.642 1.50 +RUA H3 C3 H31 108.110 1.50 +RUA C3 C4 C5 110.773 2.04 +RUA C3 C4 H4 108.527 1.50 +RUA C3 C4 H41 108.527 1.50 +RUA C5 C4 H4 109.441 1.50 +RUA C5 C4 H41 109.441 1.50 +RUA H4 C4 H41 107.996 1.76 +RUA C4 C5 C6 111.225 1.74 +RUA C4 C5 H5 109.593 1.50 +RUA C4 C5 H51 109.593 1.50 +RUA C6 C5 H5 109.323 1.50 +RUA C6 C5 H51 109.323 1.50 +RUA H5 C5 H51 108.037 1.50 +RUA N2 C7 C6 111.943 3.00 +RUA N2 C7 C8 109.378 3.00 +RUA N2 C7 H77 108.335 2.43 +RUA C6 C7 C8 112.583 3.00 +RUA C6 C7 H77 108.939 1.69 +RUA C8 C7 H77 109.106 1.60 +RUA C5 C6 C7 111.291 3.00 +RUA C5 C6 H6 109.626 1.50 +RUA C5 C6 H61 109.626 1.50 +RUA C7 C6 H6 109.153 1.50 +RUA C7 C6 H61 109.153 1.50 +RUA H6 C6 H61 108.240 1.50 +RUA C7 C8 C9 112.583 3.00 +RUA C7 C8 N13 109.378 3.00 +RUA C7 C8 H88 109.106 1.60 +RUA C9 C8 N13 111.943 3.00 +RUA C9 C8 H88 108.939 1.69 +RUA N13 C8 H88 108.335 2.43 +RUA C8 C9 C10 111.291 3.00 +RUA C8 C9 H9 109.153 1.50 +RUA C8 C9 H91 109.153 1.50 +RUA C10 C9 H9 109.626 1.50 +RUA C10 C9 H91 109.626 1.50 +RUA H9 C9 H91 108.240 1.50 +RUA C9 C10 C11 111.225 1.74 +RUA C9 C10 H10 109.323 1.50 +RUA C9 C10 H101 109.323 1.50 +RUA C11 C10 H10 109.593 1.50 +RUA C11 C10 H101 109.593 1.50 +RUA H10 C10 H101 108.037 1.50 +RUA C10 C11 C12 110.773 2.04 +RUA C10 C11 H11 109.441 1.50 +RUA C10 C11 H111 109.441 1.50 +RUA C12 C11 H11 108.527 1.50 +RUA C12 C11 H111 108.527 1.50 +RUA H11 C11 H111 107.996 1.76 +RUA C11 C12 N13 111.177 1.81 +RUA C11 C12 H12 109.642 1.50 +RUA C11 C12 H121 109.642 1.50 +RUA N13 C12 H12 108.644 3.00 +RUA N13 C12 H121 108.644 3.00 +RUA H12 C12 H121 108.110 1.50 +RUA C8 N13 C12 111.133 2.52 +RUA C27 N26 C31 111.133 2.52 +RUA N26 C27 C28 111.177 1.81 +RUA N26 C27 H27 108.644 3.00 +RUA N26 C27 H271 108.644 3.00 +RUA C28 C27 H27 109.642 1.50 +RUA C28 C27 H271 109.642 1.50 +RUA H27 C27 H271 108.110 1.50 +RUA C27 C28 C29 110.773 2.04 +RUA C27 C28 H28 108.527 1.50 +RUA C27 C28 H281 108.527 1.50 +RUA C29 C28 H28 109.441 1.50 +RUA C29 C28 H281 109.441 1.50 +RUA H28 C28 H281 107.996 1.76 +RUA C28 C29 C30 111.225 1.74 +RUA C28 C29 H29 109.593 1.50 +RUA C28 C29 H291 109.593 1.50 +RUA C30 C29 H29 109.323 1.50 +RUA C30 C29 H291 109.323 1.50 +RUA H29 C29 H291 108.037 1.50 +RUA N26 C31 C30 111.943 3.00 +RUA N26 C31 C32 109.378 3.00 +RUA N26 C31 H331 108.335 2.43 +RUA C30 C31 C32 112.583 3.00 +RUA C30 C31 H331 108.939 1.69 +RUA C32 C31 H331 109.106 1.60 +RUA C29 C30 C31 111.291 3.00 +RUA C29 C30 H30 109.626 1.50 +RUA C29 C30 H301 109.626 1.50 +RUA C31 C30 H30 109.153 1.50 +RUA C31 C30 H301 109.153 1.50 +RUA H30 C30 H301 108.240 1.50 +RUA C31 C32 C33 112.583 3.00 +RUA C31 C32 N37 109.378 3.00 +RUA C31 C32 H332 109.106 1.60 +RUA C33 C32 N37 111.943 3.00 +RUA C33 C32 H332 108.939 1.69 +RUA N37 C32 H332 108.335 2.43 +RUA C32 C33 C34 111.291 3.00 +RUA C32 C33 H33 109.153 1.50 +RUA C32 C33 H33A 109.153 1.50 +RUA C34 C33 H33 109.626 1.50 +RUA C34 C33 H33A 109.626 1.50 +RUA H33 C33 H33A 108.240 1.50 +RUA C33 C34 C35 111.225 1.74 +RUA C33 C34 H34 109.323 1.50 +RUA C33 C34 H341 109.323 1.50 +RUA C35 C34 H34 109.593 1.50 +RUA C35 C34 H341 109.593 1.50 +RUA H34 C34 H341 108.037 1.50 +RUA C34 C35 C36 110.773 2.04 +RUA C34 C35 H35 109.441 1.50 +RUA C34 C35 H351 109.441 1.50 +RUA C36 C35 H35 108.527 1.50 +RUA C36 C35 H351 108.527 1.50 +RUA H35 C35 H351 107.996 1.76 +RUA C35 C36 N37 111.177 1.81 +RUA C35 C36 H36 109.642 1.50 +RUA C35 C36 H361 109.642 1.50 +RUA N37 C36 H36 108.644 3.00 +RUA N37 C36 H361 108.644 3.00 +RUA H36 C36 H361 108.110 1.50 +RUA C32 N37 C36 111.133 2.52 +RUA N14 RU N25 90.0 2.69 +RUA N14 RU N2 90.0 2.69 +RUA N14 RU N13 180.0 3.12 +RUA N14 RU N26 90.0 2.69 +RUA N14 RU N37 90.0 2.69 +RUA N25 RU N2 90.0 2.69 +RUA N25 RU N13 90.0 2.69 +RUA N25 RU N26 180.0 3.12 +RUA N25 RU N37 90.0 2.69 +RUA N2 RU N13 90.0 2.69 +RUA N2 RU N26 90.0 2.69 +RUA N2 RU N37 180.0 3.12 +RUA N13 RU N26 90.0 2.69 +RUA N13 RU N37 90.0 2.69 +RUA N26 RU N37 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -576,53 +677,47 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RUA var_1 H393 C39 C22 C21 61.642 20.000 3 -RUA var_2 C39 C22 C23 C24 90.000 20.000 3 -RUA var_3 C22 C23 C24 N25 60.000 20.000 3 -RUA var_4 C39 C22 C21 C20 -60.000 20.000 3 -RUA var_5 C22 C21 C20 N25 -60.000 20.000 3 -RUA var_6 C21 C20 C19 C18 -60.000 20.000 3 -RUA var_7 C20 C19 N14 RU -60.000 20.000 1 -RUA var_8 C20 C19 C18 C17 -150.000 20.000 3 -RUA var_9 C21 C20 N25 RU 180.000 20.000 1 -RUA var_10 C20 N25 C24 C23 -60.000 20.000 1 -RUA var_11 C20 N25 RU N14 0.000 20.000 1 -RUA var_12 C7 N2 RU N13 0.000 20.000 1 -RUA var_13 C31 N26 RU N37 0.000 20.000 1 -RUA var_14 C19 N14 RU N25 0.000 20.000 1 -RUA var_15 RU N14 C15 C16 180.000 20.000 1 -RUA var_16 N14 C15 C16 C17 30.000 20.000 1 -RUA var_17 C15 C16 C17 C38 180.000 20.000 1 -RUA var_18 C16 C17 C18 C19 0.000 20.000 3 -RUA var_19 C16 C17 C38 H381 -89.873 20.000 1 -RUA var_20 C32 N37 RU N26 0.000 20.000 1 -RUA var_21 RU N37 C36 C35 180.000 20.000 1 -RUA var_22 N37 C36 C35 C34 -60.000 20.000 3 -RUA var_23 C36 C35 C34 C33 60.000 20.000 3 -RUA var_24 C35 C34 C33 C32 -60.000 20.000 3 -RUA var_25 RU N37 C32 C31 60.000 20.000 1 -RUA var_26 N37 C32 C33 C34 60.000 20.000 3 -RUA var_27 N37 C32 C31 N26 -60.000 20.000 3 -RUA var_28 C32 C31 C30 C29 180.000 20.000 3 -RUA var_29 C31 C30 C29 C28 -60.000 20.000 3 -RUA var_30 C30 C29 C28 C27 60.000 20.000 3 -RUA var_31 C29 C28 C27 N26 -60.000 20.000 3 -RUA var_32 C32 C31 N26 RU 60.000 20.000 1 -RUA var_33 C31 N26 C27 C28 60.000 20.000 1 -RUA var_34 C8 N13 RU N2 0.000 20.000 1 -RUA var_35 RU N13 C12 C11 180.000 20.000 1 -RUA var_36 N13 C12 C11 C10 60.000 20.000 3 -RUA var_37 C12 C11 C10 C9 -60.000 20.000 3 -RUA var_38 C11 C10 C9 C8 60.000 20.000 3 -RUA var_39 RU N13 C8 C7 -30.000 20.000 1 -RUA var_40 N13 C8 C9 C10 -60.000 20.000 3 -RUA var_41 N13 C8 C7 C6 -120.000 20.000 3 -RUA var_42 C8 C7 N2 RU 30.000 20.000 1 -RUA var_43 C7 N2 C3 C4 60.000 20.000 1 -RUA var_44 C8 C7 C6 C5 -150.000 20.000 3 -RUA var_45 C7 C6 C5 C4 -60.000 20.000 3 -RUA var_46 C6 C5 C4 C3 60.000 20.000 3 -RUA var_47 C5 C4 C3 N2 -60.000 20.000 3 +RUA sp2_sp3_1 C18 C17 C38 H381 150.000 20.0 6 +RUA sp3_sp3_1 C19 C20 C21 C22 -60.000 10.0 3 +RUA sp3_sp3_2 C20 C21 C22 C39 60.000 10.0 3 +RUA sp3_sp3_3 C23 C22 C39 H391 180.000 10.0 3 +RUA sp2_sp3_2 C7 N2 C3 C4 0.000 20.0 6 +RUA sp2_sp3_3 C3 N2 C7 C6 0.000 20.0 6 +RUA sp3_sp3_4 N2 C3 C4 C5 -60.000 10.0 3 +RUA sp3_sp3_5 C3 C4 C5 C6 60.000 10.0 3 +RUA sp3_sp3_6 C4 C5 C6 C7 -60.000 10.0 3 +RUA sp3_sp3_7 C5 C6 C7 N2 60.000 10.0 3 +RUA sp3_sp3_8 N2 C7 C8 C9 180.000 10.0 3 +RUA sp2_sp3_4 C38 C17 C18 C19 180.000 20.0 6 +RUA sp2_sp2_1 C15 C16 C17 C38 180.000 5.0 1 +RUA sp3_sp3_9 C7 C8 C9 C10 -60.000 10.0 3 +RUA sp2_sp3_5 C12 N13 C8 C7 120.000 20.0 6 +RUA sp3_sp3_10 C11 C10 C9 C8 -60.000 10.0 3 +RUA sp3_sp3_11 C9 C10 C11 C12 60.000 10.0 3 +RUA sp3_sp3_12 C10 C11 C12 N13 -60.000 10.0 3 +RUA sp2_sp3_6 C8 N13 C12 C11 0.000 20.0 6 +RUA sp2_sp3_7 C31 N26 C27 C28 0.000 20.0 6 +RUA sp2_sp3_8 C27 N26 C31 C30 0.000 20.0 6 +RUA sp3_sp3_13 N26 C27 C28 C29 -60.000 10.0 3 +RUA sp3_sp3_14 C27 C28 C29 C30 60.000 10.0 3 +RUA sp3_sp3_15 C28 C29 C30 C31 -60.000 10.0 3 +RUA sp3_sp3_16 C17 C18 C19 N14 -60.000 10.0 3 +RUA sp3_sp3_17 C29 C30 C31 N26 60.000 10.0 3 +RUA sp3_sp3_18 N26 C31 C32 C33 180.000 10.0 3 +RUA sp3_sp3_19 C31 C32 C33 C34 -60.000 10.0 3 +RUA sp2_sp3_9 C36 N37 C32 C31 120.000 20.0 6 +RUA sp3_sp3_20 C32 C33 C34 C35 -60.000 10.0 3 +RUA sp3_sp3_21 C33 C34 C35 C36 60.000 10.0 3 +RUA sp3_sp3_22 C34 C35 C36 N37 -60.000 10.0 3 +RUA sp2_sp3_10 C32 N37 C36 C35 0.000 20.0 6 +RUA sp3_sp3_23 C18 C19 C20 N25 180.000 10.0 3 +RUA sp2_sp3_11 C15 N14 C19 C18 0.000 20.0 6 +RUA sp2_sp3_12 C17 C16 C15 N14 0.000 20.0 6 +RUA sp2_sp3_13 C19 N14 C15 C16 0.000 20.0 6 +RUA sp2_sp3_14 C24 N25 C20 C19 120.000 20.0 6 +RUA sp2_sp3_15 C20 N25 C24 C23 0.000 20.0 6 +RUA sp3_sp3_24 C22 C23 C24 N25 -60.000 10.0 3 +RUA sp3_sp3_25 C39 C22 C23 C24 -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -632,37 +727,77 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -RUA chir_01 C19 C18 N14 C20 positiv . . . . . -RUA chir_02 N14 C19 C15 RU negativ . . . . . -RUA chir_03 N25 RU C24 C20 positiv . . . . . -RUA chir_04 C20 C19 N25 C21 negativ . . . . . -RUA chir_05 C22 C23 C21 C39 negativ . . . . . -RUA chir_06 N2 RU C3 C7 negativ . . . . . -RUA chir_07 C7 N2 C6 C8 positiv . . . . . -RUA chir_08 C8 C7 C9 N13 positiv . . . . . -RUA chir_09 N13 RU C8 C12 negativ . . . . . -RUA chir_10 N26 RU C27 C31 negativ . . . . . -RUA chir_11 C31 N26 C30 C32 positiv . . . . . -RUA chir_12 C32 C31 C33 N37 negativ . . . . . -RUA chir_13 N37 RU C32 C36 positiv . . . . . -RUA chir_14 RU N25 N2 N37 cross4 N26 N13 N14 . . +RUA chir_1 C19 N14 C20 C18 positive +RUA chir_2 C20 N25 C19 C21 positive +RUA chir_3 C22 C21 C23 C39 positive +RUA chir_4 C7 N2 C8 C6 negative +RUA chir_5 C8 N13 C7 C9 positive +RUA chir_6 C31 N26 C32 C30 negative +RUA chir_7 C32 N37 C31 C33 negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +RUA plan-1 C16 0.020 RUA plan-1 C17 0.020 -RUA plan-1 C38 0.020 RUA plan-1 C18 0.020 -RUA plan-1 C16 0.020 -RUA plan-1 H16 0.020 +RUA plan-1 C38 0.020 +RUA plan-2 C15 0.020 RUA plan-2 C16 0.020 RUA plan-2 C17 0.020 -RUA plan-2 C15 0.020 RUA plan-2 H16 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RUA ring-1 N25 NO +RUA ring-1 C24 NO +RUA ring-1 C23 NO +RUA ring-1 C20 NO +RUA ring-1 C21 NO +RUA ring-1 C22 NO +RUA ring-2 N2 NO +RUA ring-2 C3 NO +RUA ring-2 C4 NO +RUA ring-2 C5 NO +RUA ring-2 C7 NO +RUA ring-2 C6 NO +RUA ring-3 C17 NO +RUA ring-3 C18 NO +RUA ring-3 C19 NO +RUA ring-3 C16 NO +RUA ring-3 C15 NO +RUA ring-3 N14 NO +RUA ring-4 C8 NO +RUA ring-4 C9 NO +RUA ring-4 C10 NO +RUA ring-4 C11 NO +RUA ring-4 C12 NO +RUA ring-4 N13 NO +RUA ring-5 N26 NO +RUA ring-5 C27 NO +RUA ring-5 C28 NO +RUA ring-5 C29 NO +RUA ring-5 C31 NO +RUA ring-5 C30 NO +RUA ring-6 C32 NO +RUA ring-6 C33 NO +RUA ring-6 C34 NO +RUA ring-6 C35 NO +RUA ring-6 C36 NO +RUA ring-6 N37 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RUA acedrg 311 'dictionary generator' +RUA 'acedrg_database' 12 'data source' +RUA rdkit 2019.09.1 'Chemoinformatics tool' +RUA servalcat 0.4.93 'optimization tool' +RUA metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RUC.cif b/r/RUC.cif index 45cbf2a29..e5f742109 100644 --- a/r/RUC.cif +++ b/r/RUC.cif @@ -7,31 +7,32 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RUC RUC '(eta6-benzene)ruthenium ' NON-POLYMER 13 7 . +RUC RUC (eta6-benzene)ruthenium NON-POLYMER 12 6 . data_comp_RUC loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RUC H28 H H 0.000 11.579 13.247 18.529 -RUC C28 C CH1 0.000 12.120 12.373 18.140 -RUC RU11 RU RU 0.000 11.546 11.519 16.153 -RUC C29 C CH1 0.000 11.610 11.115 18.351 -RUC H29 H H 0.000 10.679 10.980 18.919 -RUC C27 C CH1 0.000 13.179 12.560 17.281 -RUC H27 H H 0.000 13.461 13.582 16.993 -RUC C26 C CH1 0.000 13.735 11.500 16.612 -RUC H26 H H 0.000 14.473 11.669 15.815 -RUC C31 C CH1 0.000 13.248 10.244 16.851 -RUC H31 H H 0.000 13.586 9.409 16.221 -RUC C30 C CH1 0.000 12.196 10.050 17.714 -RUC H30 H H 0.000 11.712 9.064 17.759 +RUC RU11 RU11 RU RU 0.00 11.601 11.517 16.201 +RUC C29 C29 C CR16 0 11.568 11.124 18.274 +RUC C30 C30 C CR16 0 12.129 10.052 17.626 +RUC C31 C31 C CR16 0 13.182 10.243 16.765 +RUC C26 C26 C CR16 0 13.674 11.508 16.553 +RUC C27 C27 C CR16 0 13.112 12.581 17.201 +RUC C28 C28 C CR16 0 12.060 12.389 18.062 +RUC H29 H29 H H 0 10.844 10.993 18.866 +RUC H30 H30 H H 0 11.791 9.183 17.772 +RUC H31 H31 H H 0 13.567 9.506 16.320 +RUC H26 H26 H H 0 14.397 11.639 15.961 +RUC H27 H27 H H 0 13.450 13.450 17.055 +RUC H28 H28 H H 0 11.674 13.126 18.507 loop_ _chem_comp_tree.comp_id @@ -39,53 +40,71 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -RUC H28 n/a C28 START -RUC C28 H28 C27 . -RUC RU11 C28 . . -RUC C29 C28 H29 . -RUC H29 C29 . . -RUC C27 C28 C26 . -RUC H27 C27 . . -RUC C26 C27 C31 . -RUC H26 C26 . . -RUC C31 C26 C30 . -RUC H31 C31 . . -RUC C30 C31 H30 . -RUC H30 C30 . END -RUC RU11 C29 . ADD -RUC RU11 C30 . ADD -RUC RU11 C31 . ADD -RUC RU11 C26 . ADD -RUC RU11 C27 . ADD -RUC C29 C30 . ADD +RUC H28 n/a C28 START +RUC C28 H28 C27 . +RUC RU11 C28 . . +RUC C29 C28 H29 . +RUC H29 C29 . . +RUC C27 C28 C26 . +RUC H27 C27 . . +RUC C26 C27 C31 . +RUC H26 C26 . . +RUC C31 C26 C30 . +RUC H31 C31 . . +RUC C30 C31 H30 . +RUC H30 C30 . END +RUC RU11 C29 . ADD +RUC RU11 C30 . ADD +RUC RU11 C31 . ADD +RUC RU11 C26 . ADD +RUC RU11 C27 . ADD +RUC C29 C30 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RUC C29 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +RUC C30 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +RUC C31 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +RUC C26 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +RUC C27 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +RUC C28 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +RUC H29 H(C[6a]C[6a]2) +RUC H30 H(C[6a]C[6a]2) +RUC H31 H(C[6a]C[6a]2) +RUC H26 H(C[6a]C[6a]2) +RUC H27 H(C[6a]C[6a]2) +RUC H28 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RUC C29 C30 double 1.524 0.020 1.524 0.020 -RUC C29 C28 single 1.524 0.020 1.524 0.020 -RUC C30 C31 single 1.524 0.020 1.524 0.020 -RUC C31 C26 double 1.524 0.020 1.524 0.020 -RUC C26 C27 single 1.524 0.020 1.524 0.020 -RUC C27 C28 double 1.524 0.020 1.524 0.020 -RUC H29 C29 single 1.089 0.010 0.989 0.005 -RUC H30 C30 single 1.089 0.010 0.989 0.005 -RUC H31 C31 single 1.089 0.010 0.989 0.005 -RUC H26 C26 single 1.089 0.010 0.989 0.005 -RUC H27 C27 single 1.089 0.010 0.989 0.005 -RUC C28 H28 single 1.089 0.010 0.989 0.005 -RUC RU11 C29 single 2.236 0.020 2.236 0.020 -RUC RU11 C30 single 2.240 0.020 2.240 0.020 -RUC RU11 C31 single 2.238 0.020 2.238 0.020 -RUC RU11 C26 single 2.237 0.020 2.237 0.020 -RUC RU11 C27 single 2.241 0.020 2.241 0.020 -RUC RU11 C28 single 2.238 0.020 2.238 0.020 +RUC RU11 C29 SINGLE n 2.16 0.12 2.16 0.12 +RUC RU11 C30 SINGLE n 2.16 0.12 2.16 0.12 +RUC RU11 C31 SINGLE n 2.16 0.12 2.16 0.12 +RUC RU11 C26 SINGLE n 2.16 0.12 2.16 0.12 +RUC RU11 C27 SINGLE n 2.16 0.12 2.16 0.12 +RUC RU11 C28 SINGLE n 2.16 0.12 2.16 0.12 +RUC C29 C30 DOUBLE y 1.371 0.0200 1.371 0.0200 +RUC C29 C28 SINGLE y 1.371 0.0200 1.371 0.0200 +RUC C30 C31 SINGLE y 1.371 0.0200 1.371 0.0200 +RUC C31 C26 DOUBLE y 1.371 0.0200 1.371 0.0200 +RUC C26 C27 SINGLE y 1.371 0.0200 1.371 0.0200 +RUC C27 C28 DOUBLE y 1.371 0.0200 1.371 0.0200 +RUC C29 H29 SINGLE n 1.085 0.0150 0.944 0.0170 +RUC C30 H30 SINGLE n 1.085 0.0150 0.944 0.0170 +RUC C31 H31 SINGLE n 1.085 0.0150 0.944 0.0170 +RUC C26 H26 SINGLE n 1.085 0.0150 0.944 0.0170 +RUC C27 H27 SINGLE n 1.085 0.0150 0.944 0.0170 +RUC C28 H28 SINGLE n 1.085 0.0150 0.944 0.0170 loop_ _chem_comp_angle.comp_id @@ -94,57 +113,39 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RUC H28 C28 RU11 109.500 3.000 -RUC H28 C28 C29 108.340 3.000 -RUC H28 C28 C27 108.340 3.000 -RUC RU11 C28 C29 70.015 3.000 -RUC RU11 C28 C27 70.231 3.000 -RUC C29 C28 C27 111.000 3.000 -RUC C28 RU11 C29 39.837 3.000 -RUC C28 RU11 C30 63.705 3.000 -RUC C28 RU11 C31 75.251 3.000 -RUC C28 RU11 C26 64.530 3.000 -RUC C28 RU11 C27 39.787 3.000 -RUC C29 RU11 C30 39.816 3.000 -RUC C29 RU11 C31 64.450 3.000 -RUC C30 RU11 C31 39.793 3.000 -RUC C29 RU11 C26 76.626 3.000 -RUC C30 RU11 C26 64.368 3.000 -RUC C31 RU11 C26 39.823 3.000 -RUC C29 RU11 C27 64.422 3.000 -RUC C30 RU11 C27 75.074 3.000 -RUC C31 RU11 C27 63.484 3.000 -RUC C26 RU11 C27 39.795 3.000 -RUC C28 C29 H29 108.340 3.000 -RUC C28 C29 RU11 70.148 3.000 -RUC C28 C29 C30 111.000 3.000 -RUC RU11 C29 C30 70.240 3.000 -RUC H29 C29 RU11 109.500 3.000 -RUC H29 C29 C30 108.340 3.000 -RUC C28 C27 H27 108.340 3.000 -RUC C28 C27 C26 111.000 3.000 -RUC C28 C27 RU11 69.982 3.000 -RUC H27 C27 C26 108.340 3.000 -RUC H27 C27 RU11 109.500 3.000 -RUC C26 C27 RU11 69.944 3.000 -RUC C27 C26 H26 108.340 3.000 -RUC C27 C26 C31 111.000 3.000 -RUC C27 C26 RU11 70.260 3.000 -RUC H26 C26 C31 108.340 3.000 -RUC H26 C26 RU11 109.500 3.000 -RUC C31 C26 RU11 70.143 3.000 -RUC C26 C31 H31 108.340 3.000 -RUC C26 C31 C30 111.000 3.000 -RUC C26 C31 RU11 70.034 3.000 -RUC H31 C31 C30 108.340 3.000 -RUC H31 C31 RU11 109.500 3.000 -RUC C30 C31 RU11 70.163 3.000 -RUC C31 C30 H30 108.340 3.000 -RUC C31 C30 RU11 70.044 3.000 -RUC C31 C30 C29 111.000 3.000 -RUC RU11 C30 C29 69.945 3.000 -RUC H30 C30 RU11 109.500 3.000 -RUC H30 C30 C29 108.340 3.000 +RUC C30 C29 C28 120.000 1.50 +RUC C30 C29 H29 120.000 1.50 +RUC C28 C29 H29 120.000 1.50 +RUC C29 C30 C31 120.000 1.50 +RUC C29 C30 H30 120.000 1.50 +RUC C31 C30 H30 120.000 1.50 +RUC C30 C31 C26 120.000 1.50 +RUC C30 C31 H31 120.000 1.50 +RUC C26 C31 H31 120.000 1.50 +RUC C31 C26 C27 120.000 1.50 +RUC C31 C26 H26 120.000 1.50 +RUC C27 C26 H26 120.000 1.50 +RUC C26 C27 C28 120.000 1.50 +RUC C26 C27 H27 120.000 1.50 +RUC C28 C27 H27 120.000 1.50 +RUC C29 C28 C27 120.000 1.50 +RUC C29 C28 H28 120.000 1.50 +RUC C27 C28 H28 120.000 1.50 +RUC C30 RU11 C31 38.45 5.0 +RUC C30 RU11 C29 38.37 5.0 +RUC C30 RU11 C28 69.35 5.0 +RUC C30 RU11 C26 69.7 5.0 +RUC C30 RU11 C27 82.99 5.0 +RUC C31 RU11 C29 69.89 5.0 +RUC C31 RU11 C28 82.65 5.0 +RUC C31 RU11 C26 38.71 5.0 +RUC C31 RU11 C27 70.51 5.0 +RUC C29 RU11 C28 38.64 5.0 +RUC C29 RU11 C26 83.11 5.0 +RUC C29 RU11 C27 70.42 5.0 +RUC C28 RU11 C26 69.96 5.0 +RUC C28 RU11 C27 38.7 5.0 +RUC C26 RU11 C27 39.13 5.0 loop_ _chem_comp_tor.comp_id @@ -156,28 +157,50 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RUC var_1 H28 C28 RU11 C29 -114.238 20.000 1 -RUC var_2 C28 RU11 C30 C31 -101.558 20.000 1 -RUC var_3 C28 RU11 C31 C26 -66.661 20.000 1 -RUC var_4 C28 RU11 C26 C27 -28.690 20.000 1 -RUC var_5 H28 C28 C29 RU11 153.553 20.000 3 -RUC var_6 C28 C29 C30 C31 -1.891 20.000 3 -RUC var_7 H28 C28 C27 C26 151.299 20.000 3 -RUC var_8 C28 C27 C26 C31 -2.319 20.000 3 -RUC var_9 C27 C26 C31 C30 1.913 20.000 3 -RUC var_10 C26 C31 C30 RU11 55.506 20.000 3 +RUC const_0 C28 C29 C30 C31 0.000 0.0 1 +RUC const_1 C27 C28 C29 C30 0.000 0.0 1 +RUC const_2 C29 C30 C31 C26 0.000 0.0 1 +RUC const_3 C27 C26 C31 C30 0.000 0.0 1 +RUC const_4 C31 C26 C27 C28 0.000 0.0 1 +RUC const_5 C26 C27 C28 C29 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +RUC plan-1 C26 0.020 +RUC plan-1 C27 0.020 +RUC plan-1 C28 0.020 +RUC plan-1 C29 0.020 +RUC plan-1 C30 0.020 +RUC plan-1 C31 0.020 +RUC plan-1 H26 0.020 +RUC plan-1 H27 0.020 +RUC plan-1 H28 0.020 +RUC plan-1 H29 0.020 +RUC plan-1 H30 0.020 +RUC plan-1 H31 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RUC ring-1 C29 YES +RUC ring-1 C30 YES +RUC ring-1 C31 YES +RUC ring-1 C26 YES +RUC ring-1 C27 YES +RUC ring-1 C28 YES loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -RUC chir_01 C29 RU11 C30 C28 negativ -RUC chir_02 C30 RU11 C29 C31 positiv -RUC chir_03 C31 RU11 C30 C26 positiv -RUC chir_04 C26 RU11 C31 C27 positiv -RUC chir_05 C27 RU11 C26 C28 positiv -RUC chir_06 C28 RU11 C29 C27 negativ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RUC acedrg 311 'dictionary generator' +RUC 'acedrg_database' 12 'data source' +RUC rdkit 2019.09.1 'Chemoinformatics tool' +RUC servalcat 0.4.93 'optimization tool' +RUC metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RUD.cif b/r/RUD.cif new file mode 100644 index 000000000..4ecc42f11 --- /dev/null +++ b/r/RUD.cif @@ -0,0 +1,437 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RUD RUD "[ethane6-3-(p-tolyl)propanoic acid]Ru(1,3,5-triaza-7-phosphaadamantane)Cl2" NON-POLYMER 47 24 . + +data_comp_RUD +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RUD RU RU RU RU 4.00 -22.784 49.949 -37.008 +RUD C18 C18 C CR6 0 -24.068 49.479 -38.763 +RUD C17 C17 C CH3 0 -24.249 48.191 -39.537 +RUD C19 C19 C CR16 0 -23.073 50.396 -39.121 +RUD C20 C20 C CR16 0 -22.916 51.584 -38.415 +RUD C22 C22 C CR16 0 -24.728 50.958 -36.965 +RUD C23 C23 C CR16 0 -24.892 49.782 -37.682 +RUD C21 C21 C CR6 0 -23.746 51.891 -37.326 +RUD C24 C24 C CH2 0 -23.556 53.184 -36.550 +RUD C25 C25 C CH2 0 -24.782 54.032 -36.198 +RUD C26 C26 C C 0 -25.622 54.390 -37.414 +RUD O1 O1 O O 0 -25.318 55.420 -38.050 +RUD P1 P1 P P1 -2 -20.618 50.550 -36.293 +RUD C4 C4 C CH2 0 -19.321 50.716 -37.625 +RUD C5 C5 C CH2 0 -20.173 52.112 -35.372 +RUD N3 N3 N N30 0 -18.726 52.255 -35.101 +RUD C7 C7 C CH2 0 -17.945 52.289 -36.359 +RUD N2 N2 N N30 0 -17.967 51.010 -37.106 +RUD C6 C6 C CH2 0 -17.490 49.931 -36.210 +RUD C8 C8 C CH2 0 -18.224 51.140 -34.265 +RUD N1 N1 N N30 0 -18.258 49.826 -34.947 +RUD C3 C3 C CH2 0 -19.648 49.387 -35.200 +RUD O2 O2 O OC -1 -26.573 53.636 -37.709 +RUD CL1 CL1 CL CL -1 -23.184 49.300 -34.722 +RUD CL2 CL2 CL CL -1 -21.812 47.770 -37.349 +RUD H1 H1 H H 0 -24.608 47.502 -38.952 +RUD H2 H2 H H 0 -23.392 47.895 -39.889 +RUD H3 H3 H H 0 -24.865 48.339 -40.275 +RUD H4 H4 H H 0 -22.513 50.210 -39.857 +RUD H5 H5 H H 0 -22.241 52.191 -38.671 +RUD H6 H6 H H 0 -25.299 51.138 -36.236 +RUD H7 H7 H H 0 -25.563 49.169 -37.426 +RUD H8 H8 H H 0 -22.931 53.756 -37.048 +RUD H9 H9 H H 0 -23.094 52.966 -35.713 +RUD H10 H10 H H 0 -24.489 54.848 -35.770 +RUD H11 H11 H H 0 -25.333 53.546 -35.569 +RUD H12 H12 H H 0 -19.598 51.439 -38.239 +RUD H13 H13 H H 0 -19.296 49.874 -38.140 +RUD H14 H14 H H 0 -20.666 52.117 -34.515 +RUD H15 H15 H H 0 -20.482 52.884 -35.904 +RUD H17 H17 H H 0 -17.011 52.528 -36.154 +RUD H18 H18 H H 0 -18.286 53.011 -36.936 +RUD H20 H20 H H 0 -16.539 50.082 -36.000 +RUD H21 H21 H H 0 -17.527 49.070 -36.687 +RUD H22 H22 H H 0 -18.752 51.091 -33.434 +RUD H23 H23 H H 0 -17.299 51.336 -33.984 +RUD H25 H25 H H 0 -19.632 48.496 -35.624 +RUD H26 H26 H H 0 -20.124 49.305 -34.339 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RUD C18 C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,2|H<1>} +RUD C17 C(C[6a]C[6a]2)(H)3 +RUD C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +RUD C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +RUD C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +RUD C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +RUD C21 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +RUD C24 C(C[6a]C[6a]2)(CCHH)(H)2 +RUD C25 C(CC[6a]HH)(COO)(H)2 +RUD C26 C(CCHH)(O)2 +RUD O1 O(CCO) +RUD P1 P[3x6](C[6,6]N[3x6]HH)3{3|C<4>} +RUD C4 C[6,6](N[3x6]C[6,6]2)(P[3x6]C[6,6]2)(H)2{2|N<3>,8|H<1>} +RUD C5 C[6,6](N[3x6]C[6,6]2)(P[3x6]C[6,6]2)(H)2{2|N<3>,8|H<1>} +RUD N3 N[3x6](C[6,6]N[3x6]HH)2(C[6,6]P[3x6]HH){3|C<4>} +RUD C7 C[6,6](N[3x6]C[6,6]2)2(H)2{1|N<3>,1|P<3>,8|H<1>} +RUD N2 N[3x6](C[6,6]N[3x6]HH)2(C[6,6]P[3x6]HH){3|C<4>} +RUD C6 C[6,6](N[3x6]C[6,6]2)2(H)2{1|N<3>,1|P<3>,8|H<1>} +RUD C8 C[6,6](N[3x6]C[6,6]2)2(H)2{1|N<3>,1|P<3>,8|H<1>} +RUD N1 N[3x6](C[6,6]N[3x6]HH)2(C[6,6]P[3x6]HH){3|C<4>} +RUD C3 C[6,6](N[3x6]C[6,6]2)(P[3x6]C[6,6]2)(H)2{2|N<3>,8|H<1>} +RUD O2 O(CCO) +RUD CL1 Cl +RUD CL2 Cl +RUD H1 H(CC[6a]HH) +RUD H2 H(CC[6a]HH) +RUD H3 H(CC[6a]HH) +RUD H4 H(C[6a]C[6a]2) +RUD H5 H(C[6a]C[6a]2) +RUD H6 H(C[6a]C[6a]2) +RUD H7 H(C[6a]C[6a]2) +RUD H8 H(CC[6a]CH) +RUD H9 H(CC[6a]CH) +RUD H10 H(CCCH) +RUD H11 H(CCCH) +RUD H12 H(C[6,6]N[3x6]P[3x6]H) +RUD H13 H(C[6,6]N[3x6]P[3x6]H) +RUD H14 H(C[6,6]N[3x6]P[3x6]H) +RUD H15 H(C[6,6]N[3x6]P[3x6]H) +RUD H17 H(C[6,6]N[3x6]2H) +RUD H18 H(C[6,6]N[3x6]2H) +RUD H20 H(C[6,6]N[3x6]2H) +RUD H21 H(C[6,6]N[3x6]2H) +RUD H22 H(C[6,6]N[3x6]2H) +RUD H23 H(C[6,6]N[3x6]2H) +RUD H25 H(C[6,6]N[3x6]P[3x6]H) +RUD H26 H(C[6,6]N[3x6]P[3x6]H) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RUD RU P1 SINGLE n 2.33 0.04 2.33 0.04 +RUD RU CL1 SINGLE n 2.41 0.01 2.41 0.01 +RUD RU CL2 SINGLE n 2.41 0.01 2.41 0.01 +RUD RU C18 SINGLE n 2.23 0.03 2.23 0.03 +RUD RU C19 SINGLE n 2.2 0.02 2.2 0.02 +RUD RU C20 SINGLE n 2.18 0.02 2.18 0.02 +RUD RU C21 SINGLE n 2.19 0.02 2.19 0.02 +RUD RU C22 SINGLE n 2.22 0.03 2.22 0.03 +RUD RU C23 SINGLE n 2.24 0.02 2.24 0.02 +RUD C18 C17 SINGLE n 1.505 0.0200 1.505 0.0200 +RUD C18 C19 DOUBLE y 1.382 0.0140 1.382 0.0140 +RUD C18 C23 SINGLE y 1.382 0.0140 1.382 0.0140 +RUD C19 C20 SINGLE y 1.384 0.0132 1.384 0.0132 +RUD C20 C21 DOUBLE y 1.390 0.0116 1.390 0.0116 +RUD C22 C23 DOUBLE y 1.384 0.0132 1.384 0.0132 +RUD C22 C21 SINGLE y 1.390 0.0116 1.390 0.0116 +RUD C21 C24 SINGLE n 1.511 0.0113 1.511 0.0113 +RUD C24 C25 SINGLE n 1.518 0.0200 1.518 0.0200 +RUD C25 C26 SINGLE n 1.520 0.0100 1.520 0.0100 +RUD C26 O1 DOUBLE n 1.249 0.0161 1.249 0.0161 +RUD C26 O2 SINGLE n 1.249 0.0161 1.249 0.0161 +RUD P1 C4 SINGLE n 1.860 0.0100 1.860 0.0100 +RUD P1 C5 SINGLE n 1.860 0.0100 1.860 0.0100 +RUD P1 C3 SINGLE n 1.860 0.0100 1.860 0.0100 +RUD C4 N2 SINGLE n 1.468 0.0100 1.468 0.0100 +RUD C5 N3 SINGLE n 1.468 0.0100 1.468 0.0100 +RUD N3 C7 SINGLE n 1.468 0.0100 1.468 0.0100 +RUD N3 C8 SINGLE n 1.468 0.0100 1.468 0.0100 +RUD C7 N2 SINGLE n 1.468 0.0100 1.468 0.0100 +RUD N2 C6 SINGLE n 1.468 0.0100 1.468 0.0100 +RUD C6 N1 SINGLE n 1.468 0.0100 1.468 0.0100 +RUD C8 N1 SINGLE n 1.468 0.0100 1.468 0.0100 +RUD N1 C3 SINGLE n 1.468 0.0100 1.468 0.0100 +RUD C17 H1 SINGLE n 1.092 0.0100 0.972 0.0144 +RUD C17 H2 SINGLE n 1.092 0.0100 0.972 0.0144 +RUD C17 H3 SINGLE n 1.092 0.0100 0.972 0.0144 +RUD C19 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +RUD C20 H5 SINGLE n 1.085 0.0150 0.944 0.0143 +RUD C22 H6 SINGLE n 1.085 0.0150 0.944 0.0143 +RUD C23 H7 SINGLE n 1.085 0.0150 0.944 0.0143 +RUD C24 H8 SINGLE n 1.092 0.0100 0.982 0.0162 +RUD C24 H9 SINGLE n 1.092 0.0100 0.982 0.0162 +RUD C25 H10 SINGLE n 1.092 0.0100 0.967 0.0187 +RUD C25 H11 SINGLE n 1.092 0.0100 0.967 0.0187 +RUD C4 H12 SINGLE n 1.092 0.0100 0.987 0.0100 +RUD C4 H13 SINGLE n 1.092 0.0100 0.987 0.0100 +RUD C5 H14 SINGLE n 1.092 0.0100 0.987 0.0100 +RUD C5 H15 SINGLE n 1.092 0.0100 0.987 0.0100 +RUD C7 H17 SINGLE n 1.092 0.0100 0.984 0.0100 +RUD C7 H18 SINGLE n 1.092 0.0100 0.984 0.0100 +RUD C6 H20 SINGLE n 1.092 0.0100 0.984 0.0100 +RUD C6 H21 SINGLE n 1.092 0.0100 0.984 0.0100 +RUD C8 H22 SINGLE n 1.092 0.0100 0.984 0.0100 +RUD C8 H23 SINGLE n 1.092 0.0100 0.984 0.0100 +RUD C3 H25 SINGLE n 1.092 0.0100 0.987 0.0100 +RUD C3 H26 SINGLE n 1.092 0.0100 0.987 0.0100 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RUD RU P1 C4 109.47 5.0 +RUD RU P1 C5 109.47 5.0 +RUD RU P1 C3 109.47 5.0 +RUD C17 C18 C19 121.065 1.75 +RUD C17 C18 C23 121.065 1.75 +RUD C19 C18 C23 117.870 1.50 +RUD C18 C17 H1 109.565 1.50 +RUD C18 C17 H2 109.565 1.50 +RUD C18 C17 H3 109.565 1.50 +RUD H1 C17 H2 109.334 1.91 +RUD H1 C17 H3 109.334 1.91 +RUD H2 C17 H3 109.334 1.91 +RUD C18 C19 C20 121.212 1.50 +RUD C18 C19 H4 119.269 1.50 +RUD C20 C19 H4 119.519 1.50 +RUD C19 C20 C21 120.959 1.50 +RUD C19 C20 H5 119.591 1.50 +RUD C21 C20 H5 119.441 1.50 +RUD C23 C22 C21 120.959 1.50 +RUD C23 C22 H6 119.591 1.50 +RUD C21 C22 H6 119.441 1.50 +RUD C18 C23 C22 121.212 1.50 +RUD C18 C23 H7 119.269 1.50 +RUD C22 C23 H7 119.519 1.50 +RUD C20 C21 C22 117.805 1.50 +RUD C20 C21 C24 121.097 1.50 +RUD C22 C21 C24 121.097 1.50 +RUD C21 C24 C25 112.888 3.00 +RUD C21 C24 H8 108.886 1.50 +RUD C21 C24 H9 108.886 1.50 +RUD C25 C24 H8 108.914 1.53 +RUD C25 C24 H9 108.914 1.53 +RUD H8 C24 H9 107.667 2.49 +RUD C24 C25 C26 112.080 1.50 +RUD C24 C25 H10 109.093 1.50 +RUD C24 C25 H11 109.093 1.50 +RUD C26 C25 H10 108.863 1.50 +RUD C26 C25 H11 108.863 1.50 +RUD H10 C25 H11 108.187 3.00 +RUD C25 C26 O1 117.880 1.50 +RUD C25 C26 O2 117.880 1.50 +RUD O1 C26 O2 124.239 1.82 +RUD C4 P1 C5 95.997 1.50 +RUD C4 P1 C3 95.997 1.50 +RUD C5 P1 C3 95.997 1.50 +RUD P1 C4 N2 113.988 1.50 +RUD P1 C4 H12 107.377 2.51 +RUD P1 C4 H13 107.377 2.51 +RUD N2 C4 H12 108.491 1.50 +RUD N2 C4 H13 108.491 1.50 +RUD H12 C4 H13 108.112 3.00 +RUD P1 C5 N3 113.988 1.50 +RUD P1 C5 H14 107.377 2.51 +RUD P1 C5 H15 107.377 2.51 +RUD N3 C5 H14 108.491 1.50 +RUD N3 C5 H15 108.491 1.50 +RUD H14 C5 H15 108.112 3.00 +RUD C5 N3 C7 110.960 1.50 +RUD C5 N3 C8 110.960 1.50 +RUD C7 N3 C8 108.432 1.50 +RUD N3 C7 N2 114.257 1.50 +RUD N3 C7 H17 108.669 1.50 +RUD N3 C7 H18 108.669 1.50 +RUD N2 C7 H17 108.669 1.50 +RUD N2 C7 H18 108.669 1.50 +RUD H17 C7 H18 108.293 3.00 +RUD C4 N2 C7 110.960 1.50 +RUD C4 N2 C6 110.960 1.50 +RUD C7 N2 C6 108.432 1.50 +RUD N2 C6 N1 114.257 1.50 +RUD N2 C6 H20 108.669 1.50 +RUD N2 C6 H21 108.669 1.50 +RUD N1 C6 H20 108.669 1.50 +RUD N1 C6 H21 108.669 1.50 +RUD H20 C6 H21 108.293 3.00 +RUD N3 C8 N1 114.257 1.50 +RUD N3 C8 H22 108.669 1.50 +RUD N3 C8 H23 108.669 1.50 +RUD N1 C8 H22 108.669 1.50 +RUD N1 C8 H23 108.669 1.50 +RUD H22 C8 H23 108.293 3.00 +RUD C6 N1 C8 108.432 1.50 +RUD C6 N1 C3 110.960 1.50 +RUD C8 N1 C3 110.960 1.50 +RUD P1 C3 N1 113.988 1.50 +RUD P1 C3 H25 107.377 2.51 +RUD P1 C3 H26 107.377 2.51 +RUD N1 C3 H25 108.491 1.50 +RUD N1 C3 H26 108.491 1.50 +RUD H25 C3 H26 108.112 3.00 +RUD P1 RU CL1 86.88 3.44 +RUD P1 RU CL2 86.9 3.46 +RUD P1 RU C18 145.5 15.97 +RUD P1 RU C19 111.89 13.01 +RUD P1 RU C20 93.1 4.97 +RUD P1 RU C21 100.21 10.76 +RUD P1 RU C22 129.08 16.61 +RUD P1 RU C23 156.93 7.86 +RUD CL1 RU CL2 87.79 1.22 +RUD CL1 RU C18 126.92 16.15 +RUD CL1 RU C19 155.19 7.75 +RUD CL1 RU C20 144.14 16.25 +RUD CL1 RU C21 109.7 13.49 +RUD CL1 RU C22 90.64 3.61 +RUD CL1 RU C23 98.3 10.11 +RUD CL2 RU C18 91.03 4.02 +RUD CL2 RU C19 97.89 10.61 +RUD CL2 RU C20 127.57 16.46 +RUD CL2 RU C21 155.53 7.48 +RUD CL2 RU C22 143.41 16.24 +RUD CL2 RU C23 109.79 12.94 +RUD C18 RU C19 37.29 0.43 +RUD C18 RU C20 67.13 0.76 +RUD C18 RU C21 79.3 0.95 +RUD C18 RU C22 66.56 0.58 +RUD C18 RU C23 36.43 0.76 +RUD C19 RU C20 37.54 0.52 +RUD C19 RU C21 67.87 0.63 +RUD C19 RU C22 79.68 0.98 +RUD C19 RU C23 66.62 0.58 +RUD C20 RU C21 37.74 0.51 +RUD C20 RU C22 67.55 0.78 +RUD C20 RU C23 78.88 0.72 +RUD C21 RU C22 37.42 0.48 +RUD C21 RU C23 66.79 0.64 +RUD C22 RU C23 36.88 0.77 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +RUD sp2_sp3_1 C19 C18 C17 H1 150.000 20.0 6 +RUD const_0 C17 C18 C19 C20 180.000 0.0 1 +RUD const_1 C17 C18 C23 C22 180.000 0.0 1 +RUD sp3_sp3_1 N2 C4 P1 C5 60.000 10.0 3 +RUD sp3_sp3_2 N3 C5 P1 C4 60.000 10.0 3 +RUD sp3_sp3_3 N1 C3 P1 C4 180.000 10.0 3 +RUD sp3_sp3_4 P1 C4 N2 C7 -60.000 10.0 3 +RUD sp3_sp3_5 P1 C5 N3 C7 -60.000 10.0 3 +RUD sp3_sp3_6 N2 C7 N3 C5 -60.000 10.0 3 +RUD sp3_sp3_7 N1 C8 N3 C5 60.000 10.0 3 +RUD sp3_sp3_8 N3 C7 N2 C4 60.000 10.0 3 +RUD sp3_sp3_9 N1 C6 N2 C4 60.000 10.0 3 +RUD sp3_sp3_10 N2 C6 N1 C8 -60.000 10.0 3 +RUD sp3_sp3_11 N3 C8 N1 C6 -60.000 10.0 3 +RUD sp3_sp3_12 P1 C3 N1 C6 60.000 10.0 3 +RUD const_2 C18 C19 C20 C21 0.000 0.0 1 +RUD const_3 C19 C20 C21 C24 180.000 0.0 1 +RUD const_4 C21 C22 C23 C18 0.000 0.0 1 +RUD const_5 C24 C21 C22 C23 180.000 0.0 1 +RUD sp2_sp3_2 C20 C21 C24 C25 -90.000 20.0 6 +RUD sp3_sp3_13 C21 C24 C25 C26 180.000 10.0 3 +RUD sp2_sp3_3 O1 C26 C25 C24 120.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +RUD chir_1 N3 C5 C7 C8 both +RUD chir_2 N2 C4 C7 C6 both +RUD chir_3 N1 C3 C6 C8 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +RUD plan-1 C17 0.020 +RUD plan-1 C18 0.020 +RUD plan-1 C19 0.020 +RUD plan-1 C20 0.020 +RUD plan-1 C21 0.020 +RUD plan-1 C22 0.020 +RUD plan-1 C23 0.020 +RUD plan-1 C24 0.020 +RUD plan-1 H4 0.020 +RUD plan-1 H5 0.020 +RUD plan-1 H6 0.020 +RUD plan-1 H7 0.020 +RUD plan-2 C25 0.020 +RUD plan-2 C26 0.020 +RUD plan-2 O1 0.020 +RUD plan-2 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RUD ring-1 C18 YES +RUD ring-1 C19 YES +RUD ring-1 C20 YES +RUD ring-1 C22 YES +RUD ring-1 C23 YES +RUD ring-1 C21 YES +RUD ring-2 P1 NO +RUD ring-2 C4 NO +RUD ring-2 C5 NO +RUD ring-2 N3 NO +RUD ring-2 C7 NO +RUD ring-2 N2 NO +RUD ring-3 P1 NO +RUD ring-3 C4 NO +RUD ring-3 N2 NO +RUD ring-3 C6 NO +RUD ring-3 N1 NO +RUD ring-3 C3 NO +RUD ring-4 P1 NO +RUD ring-4 C5 NO +RUD ring-4 N3 NO +RUD ring-4 C8 NO +RUD ring-4 N1 NO +RUD ring-4 C3 NO +RUD ring-5 N3 NO +RUD ring-5 C7 NO +RUD ring-5 N2 NO +RUD ring-5 C6 NO +RUD ring-5 C8 NO +RUD ring-5 N1 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RUD acedrg 311 'dictionary generator' +RUD 'acedrg_database' 12 'data source' +RUD rdkit 2019.09.1 'Chemoinformatics tool' +RUD servalcat 0.4.93 'optimization tool' +RUD metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RUH.cif b/r/RUH.cif new file mode 100644 index 000000000..81d2fb2a9 --- /dev/null +++ b/r/RUH.cif @@ -0,0 +1,392 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RUH RUH (ethane6-5,8,9,10-tetrahydroanthracene)Ru(II)(ethylene-diamine)Cl NON-POLYMER 41 19 . + +data_comp_RUH +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RUH RU1 RU1 RU RU 1.00 -63.874 -16.358 61.589 +RUH C6A C6A C CR66 0 -64.924 -14.906 60.315 +RUH N1B N1B N N32 1 -62.858 -15.636 63.282 +RUH C2A C2A C CR16 0 -65.438 -17.273 60.378 +RUH N2B N2B N N32 1 -63.037 -18.094 62.433 +RUH C2B C2B C CH2 0 -63.286 -17.991 63.876 +RUH C1B C1B C CH2 0 -63.177 -16.568 64.369 +RUH C3A C3A C CR16 0 -65.892 -17.146 61.683 +RUH C4A C4A C CR16 0 -65.865 -15.906 62.311 +RUH C5A C5A C CR16 0 -65.385 -14.797 61.629 +RUH C1A C1A C CR66 0 -64.946 -16.167 59.680 +RUH C10 C10 C CH2 0 -64.461 -16.324 58.260 +RUH C9A C9A C CR66 0 -63.655 -15.165 57.715 +RUH C14 C14 C CH2 0 -62.897 -15.434 56.423 +RUH C13 C13 C CR16 0 -62.096 -14.283 55.927 +RUH C12 C12 C CR16 0 -62.055 -13.108 56.534 +RUH C11 C11 C CH2 0 -62.804 -12.805 57.782 +RUH C8A C8A C CR66 0 -63.621 -13.967 58.328 +RUH C7A C7A C CH2 0 -64.405 -13.688 59.591 +RUH CL1 CL1 CL CL -1 -61.765 -16.125 60.467 +RUH H3 H3 H H 0 -63.074 -14.811 63.503 +RUH H8 H8 H H 0 -61.992 -15.647 63.116 +RUH H9 H9 H H 0 -65.456 -18.115 59.956 +RUH H10 H10 H H 0 -62.173 -18.078 62.260 +RUH H19 H19 H H 0 -63.386 -18.830 62.098 +RUH H4 H4 H H 0 -62.636 -18.549 64.358 +RUH H5 H5 H H 0 -64.187 -18.332 64.075 +RUH H6 H6 H H 0 -64.029 -16.305 64.783 +RUH H7 H7 H H 0 -62.477 -16.518 65.057 +RUH H20 H20 H H 0 -66.217 -17.902 62.144 +RUH H21 H21 H H 0 -66.174 -15.818 63.198 +RUH H22 H22 H H 0 -65.368 -13.957 62.056 +RUH H11 H11 H H 0 -65.228 -16.466 57.684 +RUH H12 H12 H H 0 -63.926 -17.132 58.204 +RUH H13 H13 H H 0 -63.539 -15.708 55.727 +RUH H1 H1 H H 0 -62.302 -16.209 56.557 +RUH H14 H14 H H 0 -61.601 -14.401 55.149 +RUH H15 H15 H H 0 -61.531 -12.434 56.166 +RUH H16 H16 H H 0 -63.405 -12.039 57.621 +RUH H2 H2 H H 0 -62.172 -12.504 58.476 +RUH H17 H17 H H 0 -63.846 -13.180 60.202 +RUH H18 H18 H H 0 -65.156 -13.115 59.370 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RUH C6A C[6,6a](C[6,6a]C[6a]C[6])(C[6]C[6,6]HH)(C[6a]C[6a]H){1|C<4>,2|C<3>,4|H<1>} +RUH N1B N(CCHH)(H)2 +RUH C2A C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(H){1|C<4>,2|C<3>,3|H<1>} +RUH N2B N(CCHH)(H)2 +RUH C2B C(CHHN)(NHH)(H)2 +RUH C1B C(CHHN)(NHH)(H)2 +RUH C3A C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +RUH C4A C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +RUH C5A C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(H){1|C<4>,2|C<3>,3|H<1>} +RUH C1A C[6,6a](C[6,6a]C[6a]C[6])(C[6]C[6,6]HH)(C[6a]C[6a]H){1|C<4>,2|C<3>,4|H<1>} +RUH C10 C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6])(H)2{2|C<4>,3|C<3>,3|H<1>} +RUH C9A C[6,6](C[6]C[6,6a]HH)(C[6,6]C[6]2)(C[6]C[6]HH){3|C<3>,5|H<1>} +RUH C14 C[6](C[6,6]C[6,6]C[6])(C[6]C[6]H)(H)2{1|C<3>,2|C<4>,3|H<1>} +RUH C13 C[6](C[6]C[6,6]HH)(C[6]C[6]H)(H){1|C<3>,1|C<4>,2|H<1>} +RUH C12 C[6](C[6]C[6,6]HH)(C[6]C[6]H)(H){1|C<3>,1|C<4>,2|H<1>} +RUH C11 C[6](C[6,6]C[6,6]C[6])(C[6]C[6]H)(H)2{1|C<3>,2|C<4>,3|H<1>} +RUH C8A C[6,6](C[6]C[6,6a]HH)(C[6,6]C[6]2)(C[6]C[6]HH){3|C<3>,5|H<1>} +RUH C7A C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6])(H)2{2|C<4>,3|C<3>,3|H<1>} +RUH CL1 Cl +RUH H3 H(NCH) +RUH H8 H(NCH) +RUH H9 H(C[6a]C[6,6a]C[6a]) +RUH H10 H(NCH) +RUH H19 H(NCH) +RUH H4 H(CCHN) +RUH H5 H(CCHN) +RUH H6 H(CCHN) +RUH H7 H(CCHN) +RUH H20 H(C[6a]C[6a]2) +RUH H21 H(C[6a]C[6a]2) +RUH H22 H(C[6a]C[6,6a]C[6a]) +RUH H11 H(C[6]C[6,6a]C[6,6]H) +RUH H12 H(C[6]C[6,6a]C[6,6]H) +RUH H13 H(C[6]C[6,6]C[6]H) +RUH H1 H(C[6]C[6,6]C[6]H) +RUH H14 H(C[6]C[6]2) +RUH H15 H(C[6]C[6]2) +RUH H16 H(C[6]C[6,6]C[6]H) +RUH H2 H(C[6]C[6,6]C[6]H) +RUH H17 H(C[6]C[6,6a]C[6,6]H) +RUH H18 H(C[6]C[6,6a]C[6,6]H) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RUH RU1 CL1 SINGLE n 2.4 0.02 2.4 0.02 +RUH RU1 C1A SINGLE n 2.21 0.03 2.21 0.03 +RUH RU1 C2A SINGLE n 2.2 0.02 2.2 0.02 +RUH RU1 C3A SINGLE n 2.19 0.02 2.19 0.02 +RUH RU1 C4A SINGLE n 2.19 0.02 2.19 0.02 +RUH RU1 C5A SINGLE n 2.19 0.02 2.19 0.02 +RUH RU1 C6A SINGLE n 2.21 0.02 2.21 0.02 +RUH RU1 N1B SINGLE n 2.1 0.03 2.1 0.03 +RUH RU1 N2B SINGLE n 2.1 0.03 2.1 0.03 +RUH C6A C5A SINGLE y 1.392 0.0100 1.392 0.0100 +RUH C6A C1A DOUBLE y 1.398 0.0189 1.398 0.0189 +RUH C6A C7A SINGLE n 1.507 0.0100 1.507 0.0100 +RUH N1B C1B SINGLE n 1.467 0.0200 1.467 0.0200 +RUH C2A C3A DOUBLE y 1.379 0.0100 1.379 0.0100 +RUH C2A C1A SINGLE y 1.392 0.0100 1.392 0.0100 +RUH N2B C2B SINGLE n 1.467 0.0200 1.467 0.0200 +RUH C2B C1B SINGLE n 1.510 0.0135 1.510 0.0135 +RUH C3A C4A SINGLE y 1.381 0.0114 1.381 0.0114 +RUH C4A C5A DOUBLE y 1.379 0.0100 1.379 0.0100 +RUH C1A C10 SINGLE n 1.507 0.0100 1.507 0.0100 +RUH C10 C9A SINGLE n 1.494 0.0200 1.494 0.0200 +RUH C9A C14 SINGLE n 1.494 0.0200 1.494 0.0200 +RUH C9A C8A DOUBLE n 1.337 0.0105 1.337 0.0105 +RUH C14 C13 SINGLE n 1.483 0.0100 1.483 0.0100 +RUH C13 C12 DOUBLE n 1.319 0.0100 1.319 0.0100 +RUH C12 C11 SINGLE n 1.483 0.0100 1.483 0.0100 +RUH C11 C8A SINGLE n 1.494 0.0200 1.494 0.0200 +RUH C8A C7A SINGLE n 1.494 0.0200 1.494 0.0200 +RUH N1B H3 SINGLE n 1.018 0.0520 0.881 0.0200 +RUH N1B H8 SINGLE n 1.018 0.0520 0.881 0.0200 +RUH C2A H9 SINGLE n 1.085 0.0150 0.942 0.0158 +RUH N2B H10 SINGLE n 1.018 0.0520 0.881 0.0200 +RUH N2B H19 SINGLE n 1.018 0.0520 0.881 0.0200 +RUH C2B H4 SINGLE n 1.092 0.0100 0.983 0.0200 +RUH C2B H5 SINGLE n 1.092 0.0100 0.983 0.0200 +RUH C1B H6 SINGLE n 1.092 0.0100 0.983 0.0200 +RUH C1B H7 SINGLE n 1.092 0.0100 0.983 0.0200 +RUH C3A H20 SINGLE n 1.085 0.0150 0.943 0.0200 +RUH C4A H21 SINGLE n 1.085 0.0150 0.943 0.0200 +RUH C5A H22 SINGLE n 1.085 0.0150 0.942 0.0158 +RUH C10 H11 SINGLE n 1.092 0.0100 0.970 0.0100 +RUH C10 H12 SINGLE n 1.092 0.0100 0.970 0.0100 +RUH C14 H13 SINGLE n 1.092 0.0100 0.985 0.0200 +RUH C14 H1 SINGLE n 1.092 0.0100 0.985 0.0200 +RUH C13 H14 SINGLE n 1.085 0.0150 0.930 0.0181 +RUH C12 H15 SINGLE n 1.085 0.0150 0.930 0.0181 +RUH C11 H16 SINGLE n 1.092 0.0100 0.985 0.0200 +RUH C11 H2 SINGLE n 1.092 0.0100 0.985 0.0200 +RUH C7A H17 SINGLE n 1.092 0.0100 0.970 0.0100 +RUH C7A H18 SINGLE n 1.092 0.0100 0.970 0.0100 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RUH RU1 N1B C1B 109.47 5.0 +RUH RU1 N1B H3 109.47 5.0 +RUH RU1 N1B H8 109.47 5.0 +RUH RU1 N2B C2B 109.47 5.0 +RUH RU1 N2B H10 109.47 5.0 +RUH RU1 N2B H19 109.47 5.0 +RUH C5A C6A C1A 119.084 1.50 +RUH C5A C6A C7A 120.280 1.50 +RUH C1A C6A C7A 120.636 3.00 +RUH C1B N1B H3 110.354 3.00 +RUH C1B N1B H8 110.354 3.00 +RUH H3 N1B H8 108.079 3.00 +RUH C3A C2A C1A 120.809 1.50 +RUH C3A C2A H9 119.819 1.50 +RUH C1A C2A H9 119.372 1.50 +RUH C2B N2B H10 110.354 3.00 +RUH C2B N2B H19 110.354 3.00 +RUH H10 N2B H19 108.079 3.00 +RUH N2B C2B C1B 113.797 3.00 +RUH N2B C2B H4 109.017 2.84 +RUH N2B C2B H5 109.017 2.84 +RUH C1B C2B H4 108.812 2.83 +RUH C1B C2B H5 108.812 2.83 +RUH H4 C2B H5 107.773 2.83 +RUH N1B C1B C2B 113.797 3.00 +RUH N1B C1B H6 109.017 2.84 +RUH N1B C1B H7 109.017 2.84 +RUH C2B C1B H6 108.812 2.83 +RUH C2B C1B H7 108.812 2.83 +RUH H6 C1B H7 107.773 2.83 +RUH C2A C3A C4A 120.107 1.50 +RUH C2A C3A H20 119.926 1.50 +RUH C4A C3A H20 119.967 1.50 +RUH C3A C4A C5A 120.107 1.50 +RUH C3A C4A H21 119.967 1.50 +RUH C5A C4A H21 119.926 1.50 +RUH C6A C5A C4A 120.809 1.50 +RUH C6A C5A H22 119.372 1.50 +RUH C4A C5A H22 119.819 1.50 +RUH C6A C1A C2A 119.084 1.50 +RUH C6A C1A C10 120.636 3.00 +RUH C2A C1A C10 120.280 1.50 +RUH C1A C10 C9A 110.074 3.00 +RUH C1A C10 H11 108.836 1.50 +RUH C1A C10 H12 108.836 1.50 +RUH C9A C10 H11 108.810 1.50 +RUH C9A C10 H12 108.810 1.50 +RUH H11 C10 H12 106.987 3.00 +RUH C10 C9A C14 116.050 3.00 +RUH C10 C9A C8A 121.834 1.78 +RUH C14 C9A C8A 122.116 1.50 +RUH C9A C14 C13 114.139 1.50 +RUH C9A C14 H13 108.736 1.50 +RUH C9A C14 H1 108.736 1.50 +RUH C13 C14 H13 109.476 3.00 +RUH C13 C14 H1 109.476 3.00 +RUH H13 C14 H1 105.393 3.00 +RUH C14 C13 C12 123.067 1.50 +RUH C14 C13 H14 118.100 3.00 +RUH C12 C13 H14 118.833 2.75 +RUH C13 C12 C11 123.067 1.50 +RUH C13 C12 H15 118.833 2.75 +RUH C11 C12 H15 118.100 3.00 +RUH C12 C11 C8A 114.139 1.50 +RUH C12 C11 H16 109.476 3.00 +RUH C12 C11 H2 109.476 3.00 +RUH C8A C11 H16 108.736 1.50 +RUH C8A C11 H2 108.736 1.50 +RUH H16 C11 H2 105.393 3.00 +RUH C9A C8A C11 122.116 1.50 +RUH C9A C8A C7A 121.834 1.78 +RUH C11 C8A C7A 116.050 3.00 +RUH C6A C7A C8A 110.074 3.00 +RUH C6A C7A H17 108.836 1.50 +RUH C6A C7A H18 108.836 1.50 +RUH C8A C7A H17 108.810 1.50 +RUH C8A C7A H18 108.810 1.50 +RUH H17 C7A H18 106.987 3.00 +RUH CL1 RU1 C1A 91.99 4.64 +RUH CL1 RU1 C2A 111.53 13.89 +RUH CL1 RU1 C3A 145.67 16.2 +RUH CL1 RU1 C4A 156.5 9.75 +RUH CL1 RU1 C5A 127.04 16.25 +RUH CL1 RU1 C6A 98.4 9.64 +RUH CL1 RU1 N1B 85.59 1.99 +RUH CL1 RU1 N2B 85.6 1.9 +RUH C1A RU1 C2A 37.27 0.55 +RUH C1A RU1 C3A 67.63 0.69 +RUH C1A RU1 C4A 80.14 0.8 +RUH C1A RU1 C5A 67.38 0.72 +RUH C1A RU1 C6A 37.35 0.58 +RUH C1A RU1 N1B 149.24 16.01 +RUH C1A RU1 N2B 130.9 16.18 +RUH C2A RU1 C3A 37.58 0.55 +RUH C2A RU1 C4A 67.78 0.69 +RUH C2A RU1 C5A 79.69 0.87 +RUH C2A RU1 C6A 67.29 0.75 +RUH C2A RU1 N1B 158.11 11.05 +RUH C2A RU1 N2B 102.4 9.86 +RUH C3A RU1 C4A 37.61 0.49 +RUH C3A RU1 C5A 67.68 0.7 +RUH C3A RU1 C6A 79.92 0.87 +RUH C3A RU1 N1B 127.52 16.02 +RUH C3A RU1 N2B 94.7 4.16 +RUH C4A RU1 C5A 37.68 0.5 +RUH C4A RU1 C6A 67.77 0.69 +RUH C4A RU1 N1B 100.23 8.94 +RUH C4A RU1 N2B 112.49 13.26 +RUH C5A RU1 C6A 37.31 0.58 +RUH C5A RU1 N1B 95.61 5.35 +RUH C5A RU1 N2B 146.21 16.52 +RUH C6A RU1 N1B 115.57 13.8 +RUH C6A RU1 N2B 159.21 9.34 +RUH N1B RU1 N2B 78.7 3.86 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +RUH sp2_sp3_1 C5A C6A C7A C8A 180.000 20.0 6 +RUH const_0 C4A C5A C6A C1A 0.000 0.0 1 +RUH const_1 C2A C1A C6A C5A 0.000 0.0 1 +RUH sp2_sp3_2 C14 C9A C10 C1A 180.000 20.0 6 +RUH sp2_sp3_3 C10 C9A C14 C13 180.000 20.0 6 +RUH sp2_sp2_1 C11 C8A C9A C10 180.000 5.0 1 +RUH sp2_sp3_4 C12 C13 C14 C9A 0.000 20.0 6 +RUH sp2_sp2_2 C11 C12 C13 C14 0.000 5.0 1 +RUH sp2_sp3_5 C13 C12 C11 C8A 0.000 20.0 6 +RUH sp2_sp3_6 C9A C8A C11 C12 0.000 20.0 6 +RUH sp2_sp3_7 C9A C8A C7A C6A 0.000 20.0 6 +RUH sp3_sp3_1 C2B C1B N1B H3 180.000 10.0 3 +RUH const_2 C1A C2A C3A C4A 0.000 0.0 1 +RUH const_3 C6A C1A C2A C3A 0.000 0.0 1 +RUH sp3_sp3_2 C1B C2B N2B H10 180.000 10.0 3 +RUH sp3_sp3_3 N1B C1B C2B N2B 180.000 10.0 3 +RUH const_4 C2A C3A C4A C5A 0.000 0.0 1 +RUH const_5 C3A C4A C5A C6A 0.000 0.0 1 +RUH sp2_sp3_8 C6A C1A C10 C9A 0.000 20.0 6 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +RUH plan-1 C10 0.020 +RUH plan-1 C1A 0.020 +RUH plan-1 C2A 0.020 +RUH plan-1 C3A 0.020 +RUH plan-1 C4A 0.020 +RUH plan-1 C5A 0.020 +RUH plan-1 C6A 0.020 +RUH plan-1 C7A 0.020 +RUH plan-1 H20 0.020 +RUH plan-1 H21 0.020 +RUH plan-1 H22 0.020 +RUH plan-1 H9 0.020 +RUH plan-2 C10 0.020 +RUH plan-2 C14 0.020 +RUH plan-2 C8A 0.020 +RUH plan-2 C9A 0.020 +RUH plan-3 C12 0.020 +RUH plan-3 C13 0.020 +RUH plan-3 C14 0.020 +RUH plan-3 H14 0.020 +RUH plan-4 C11 0.020 +RUH plan-4 C12 0.020 +RUH plan-4 C13 0.020 +RUH plan-4 H15 0.020 +RUH plan-5 C11 0.020 +RUH plan-5 C7A 0.020 +RUH plan-5 C8A 0.020 +RUH plan-5 C9A 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RUH ring-1 C6A NO +RUH ring-1 C1A NO +RUH ring-1 C10 NO +RUH ring-1 C9A NO +RUH ring-1 C8A NO +RUH ring-1 C7A NO +RUH ring-2 C6A YES +RUH ring-2 C2A YES +RUH ring-2 C3A YES +RUH ring-2 C4A YES +RUH ring-2 C5A YES +RUH ring-2 C1A YES +RUH ring-3 C9A NO +RUH ring-3 C14 NO +RUH ring-3 C13 NO +RUH ring-3 C12 NO +RUH ring-3 C11 NO +RUH ring-3 C8A NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RUH acedrg 311 'dictionary generator' +RUH 'acedrg_database' 12 'data source' +RUH rdkit 2019.09.1 'Chemoinformatics tool' +RUH servalcat 0.4.93 'optimization tool' +RUH metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RUI.cif b/r/RUI.cif index 29aa60430..12fb1538a 100644 --- a/r/RUI.cif +++ b/r/RUI.cif @@ -7,45 +7,54 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RUI RUI '. ' NON-POLYMER 30 23 . +RUI RUI . NON-POLYMER 34 22 . data_comp_RUI loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -RUI O11 O O 0.000 -RUI C13 C C1 0.000 -RUI RU RU RU 0.000 -RUI C18 C C 0.000 -RUI C17 C C 0.000 -RUI C16 C C 0.000 -RUI C15 C C 0.000 -RUI C14 C C 0.000 -RUI C3 C CR6 0.000 -RUI C4 C CR16 0.000 -RUI H1 H H 0.000 -RUI N N NR16 0.000 -RUI H2 H H 0.000 -RUI N1 N NR6 0.000 -RUI C9 C CR16 0.000 -RUI H3 H H 0.000 -RUI C11 C CR16 0.000 -RUI H4 H H 0.000 -RUI C10 C CR16 0.000 -RUI H5 H H 0.000 -RUI C8 C CR66 0.000 -RUI C7 C CR66 0.000 -RUI C6 C CR16 0.000 -RUI H6 H H 0.000 -RUI C5 C CR16 0.000 -RUI H7 H H 0.000 -RUI C C CR66 0.000 -RUI C1 C CR66 0.000 -RUI C2 C CR6 0.000 -RUI O O O 0.000 +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RUI RU RU RU RU 4.00 -71.469 119.395 2.572 +RUI O O O O 0 -70.753 117.236 -2.991 +RUI C2 C2 C CR6 0 -70.871 117.695 -1.853 +RUI N N N NR16 0 -70.663 116.890 -0.776 +RUI C4 C4 C CR16 0 -70.766 117.309 0.510 +RUI C3 C3 C CR6 -1 -71.111 118.627 0.816 +RUI C1 C1 C CR66 0 -71.331 119.498 -0.241 +RUI C7 C7 C CR66 0 -71.673 120.847 0.051 +RUI N1 N1 N NRD6 1 -71.757 121.180 1.361 +RUI C9 C9 C CR16 0 -72.070 122.434 1.652 +RUI C11 C11 C CR16 0 -72.321 123.416 0.683 +RUI C10 C10 C CR16 0 -72.237 123.077 -0.631 +RUI C8 C8 C CR66 0 -71.904 121.762 -0.994 +RUI C6 C6 C CR16 0 -71.789 121.305 -2.344 +RUI C5 C5 C CR16 0 -71.465 120.025 -2.622 +RUI C C C CR66 0 -71.224 119.081 -1.574 +RUI O11 O11 O O 0 -68.504 120.265 2.191 +RUI C13 C13 C C -2 -69.665 119.924 2.340 +RUI C14 C14 C CR15 0 -71.706 119.875 4.362 +RUI C15 C15 C CR15 0 -71.155 118.573 4.227 +RUI C16 C16 C CR15 0 -72.032 117.810 3.415 +RUI C17 C17 C CR15 -1 -73.122 118.639 3.041 +RUI C18 C18 C CR15 0 -72.922 119.915 3.629 +RUI H2 H2 H H 0 -70.447 116.046 -0.924 +RUI H1 H1 H H 0 -70.606 116.679 1.192 +RUI H3 H3 H H 0 -72.132 122.675 2.561 +RUI H4 H4 H H 0 -72.543 124.294 0.939 +RUI H5 H5 H H 0 -72.400 123.721 -1.298 +RUI H6 H6 H H 0 -71.942 121.911 -3.049 +RUI H7 H7 H H 0 -71.394 119.748 -3.523 +RUI HC14 HC14 H H 0 -71.329 120.587 4.848 +RUI HC15 HC15 H H 0 -70.352 118.269 4.612 +RUI HC16 HC16 H H 0 -71.914 116.909 3.170 +RUI HC17 HC17 H H 0 -73.854 118.384 2.506 +RUI HC18 HC18 H H 0 -73.495 120.656 3.546 loop_ _chem_comp_tree.comp_id @@ -54,92 +63,137 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type RUI O11 n/a C13 START -RUI C13 O11 RU . -RUI RU C13 N1 . -RUI C18 RU C14 . +RUI C13 O11 RU . +RUI RU C13 N1 . +RUI C18 RU C14 . RUI C17 C18 C16 . RUI C16 C17 C15 . -RUI C15 C16 . . -RUI C14 C18 . . -RUI C3 RU C4 . -RUI C4 C3 N . -RUI H1 C4 . . -RUI N C4 H2 . -RUI H2 N . . -RUI N1 RU C9 . -RUI C9 N1 C11 . -RUI H3 C9 . . -RUI C11 C9 C10 . -RUI H4 C11 . . -RUI C10 C11 C8 . -RUI H5 C10 . . -RUI C8 C10 C6 . -RUI C7 C8 . . -RUI C6 C8 C5 . -RUI H6 C6 . . -RUI C5 C6 C . -RUI H7 C5 . . -RUI C C5 C2 . -RUI C1 C . . -RUI C2 C O . -RUI O C2 . END -RUI C2 N . ADD -RUI C3 C1 . ADD -RUI C1 C7 . ADD -RUI C7 N1 . ADD -RUI RU C14 . ADD -RUI RU C15 . ADD -RUI RU C16 . ADD -RUI RU C17 . ADD -RUI C14 C15 . ADD +RUI C15 C16 . . +RUI C14 C18 . . +RUI C3 RU C4 . +RUI C4 C3 N . +RUI H1 C4 . . +RUI N C4 H2 . +RUI H2 N . . +RUI N1 RU C9 . +RUI C9 N1 C11 . +RUI H3 C9 . . +RUI C11 C9 C10 . +RUI H4 C11 . . +RUI C10 C11 C8 . +RUI H5 C10 . . +RUI C8 C10 C6 . +RUI C7 C8 . . +RUI C6 C8 C5 . +RUI H6 C6 . . +RUI C5 C6 C . +RUI H7 C5 . . +RUI C C5 C2 . +RUI C1 C . . +RUI C2 C O . +RUI O C2 . END +RUI C2 N . ADD +RUI C3 C1 . ADD +RUI C1 C7 . ADD +RUI C7 N1 . ADD +RUI RU C14 . ADD +RUI RU C15 . ADD +RUI RU C16 . ADD +RUI RU C17 . ADD +RUI C14 C15 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RUI O O(C[6a]C[6a,6a]N[6a]) +RUI C2 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O){1|C<2>,2|C<3>,2|H<1>} +RUI N N[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]H)(H){2|C<3>} +RUI C4 C[6a](C[6a]C[6a,6a])(N[6a]C[6a]H)(H){1|O<1>,2|C<3>} +RUI C3 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]N[6a]H){1|H<1>,1|N<2>,3|C<3>} +RUI C1 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(C[6a]C[6a]){1|N<3>,1|O<1>,2|H<1>,3|C<3>} +RUI C7 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +RUI N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|C<2>,1|H<1>,3|C<3>} +RUI C9 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RUI C11 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RUI C10 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +RUI C8 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|C<2>,2|C<3>,2|H<1>} +RUI C6 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +RUI C5 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|C<2>,1|N<3>,1|O<1>,2|C<3>} +RUI C C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|N<2>,2|C<3>,2|H<1>} +RUI O11 O(C) +RUI C13 C(O) +RUI C14 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +RUI C15 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +RUI C16 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +RUI C17 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +RUI C18 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +RUI H2 H(N[6a]C[6a]2) +RUI H1 H(C[6a]C[6a]N[6a]) +RUI H3 H(C[6a]C[6a]N[6a]) +RUI H4 H(C[6a]C[6a]2) +RUI H5 H(C[6a]C[6a,6a]C[6a]) +RUI H6 H(C[6a]C[6a,6a]C[6a]) +RUI H7 H(C[6a]C[6a,6a]C[6a]) +RUI HC14 H(C[5a]C[5a]2) +RUI HC15 H(C[5a]C[5a]2) +RUI HC16 H(C[5a]C[5a]2) +RUI HC17 H(C[5a]C[5a]2) +RUI HC18 H(C[5a]C[5a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RUI O C2 deloc 1.250 0.020 1.250 0.020 -RUI C2 N single 1.337 0.020 1.337 0.020 -RUI C2 C single 1.490 0.020 1.490 0.020 -RUI N C4 single 1.337 0.020 1.337 0.020 -RUI H2 N single 1.016 0.010 0.899 0.007 -RUI C4 C3 aromatic 1.390 0.020 1.390 0.020 -RUI H1 C4 single 1.082 0.013 0.975 0.010 -RUI C3 C1 single 1.490 0.020 1.490 0.020 -RUI C3 RU metal 2.143 0.020 2.143 0.020 -RUI C1 C7 aromatic 1.390 0.020 1.390 0.020 -RUI C1 C aromatic 1.390 0.020 1.390 0.020 -RUI C7 N1 single 1.410 0.020 1.410 0.020 -RUI C7 C8 aromatic 1.390 0.020 1.390 0.020 -RUI C9 N1 single 1.337 0.020 1.337 0.020 -RUI N1 RU single 2.152 0.020 2.152 0.020 -RUI C11 C9 aromatic 1.390 0.020 1.390 0.020 -RUI H3 C9 single 1.082 0.013 0.975 0.010 -RUI C10 C11 aromatic 1.390 0.020 1.390 0.020 -RUI H4 C11 single 1.082 0.013 0.975 0.010 -RUI C8 C10 aromatic 1.390 0.020 1.390 0.020 -RUI H5 C10 single 1.082 0.013 0.975 0.010 -RUI C6 C8 aromatic 1.390 0.020 1.390 0.020 -RUI C5 C6 aromatic 1.390 0.020 1.390 0.020 -RUI H6 C6 single 1.082 0.013 0.975 0.010 -RUI C C5 aromatic 1.390 0.020 1.390 0.020 -RUI H7 C5 single 1.082 0.013 0.975 0.010 -RUI C13 O11 tripple 1.220 0.020 1.220 0.020 -RUI RU C13 metal 1.800 0.020 1.800 0.020 -RUI RU C14 metal 2.209 0.020 2.209 0.020 -RUI RU C15 metal 2.209 0.020 2.209 0.020 -RUI RU C16 metal 2.209 0.020 2.209 0.020 -RUI RU C17 metal 2.209 0.020 2.209 0.020 -RUI C18 RU metal 2.209 0.020 2.209 0.020 -RUI C14 C15 deloc 1.330 0.020 1.330 0.020 -RUI C14 C18 deloc 1.330 0.020 1.330 0.020 -RUI C15 C16 deloc 1.330 0.020 1.330 0.020 -RUI C16 C17 deloc 1.330 0.020 1.330 0.020 -RUI C17 C18 deloc 1.330 0.020 1.330 0.020 +RUI C3 RU SINGLE n 1.89 0.03 1.89 0.03 +RUI N1 RU SINGLE n 2.1 0.06 2.1 0.06 +RUI C13 RU SINGLE n 1.89 0.03 1.89 0.03 +RUI RU C14 SINGLE n 1.89 0.03 1.89 0.03 +RUI RU C15 SINGLE n 1.89 0.03 1.89 0.03 +RUI RU C16 SINGLE n 1.89 0.03 1.89 0.03 +RUI RU C17 SINGLE n 1.89 0.03 1.89 0.03 +RUI RU C18 SINGLE n 1.89 0.03 1.89 0.03 +RUI O C2 DOUBLE n 1.232 0.0104 1.232 0.0104 +RUI C2 N SINGLE y 1.359 0.0100 1.359 0.0100 +RUI C2 C SINGLE y 1.458 0.0100 1.458 0.0100 +RUI N C4 SINGLE y 1.354 0.0146 1.354 0.0146 +RUI C4 C3 DOUBLE y 1.391 0.0200 1.391 0.0200 +RUI C3 C1 SINGLE y 1.391 0.0200 1.391 0.0200 +RUI C1 C7 SINGLE y 1.445 0.0200 1.445 0.0200 +RUI C1 C DOUBLE y 1.406 0.0179 1.406 0.0179 +RUI C7 N1 DOUBLE y 1.359 0.0100 1.359 0.0100 +RUI C7 C8 SINGLE y 1.411 0.0100 1.411 0.0100 +RUI N1 C9 SINGLE y 1.325 0.0103 1.325 0.0103 +RUI C9 C11 DOUBLE y 1.402 0.0103 1.402 0.0103 +RUI C11 C10 SINGLE y 1.357 0.0130 1.357 0.0130 +RUI C10 C8 DOUBLE y 1.403 0.0144 1.403 0.0144 +RUI C8 C6 SINGLE y 1.430 0.0147 1.430 0.0147 +RUI C6 C5 DOUBLE y 1.347 0.0124 1.347 0.0124 +RUI C5 C SINGLE y 1.427 0.0125 1.427 0.0125 +RUI O11 C13 DOUBLE n 1.220 0.0200 1.220 0.0200 +RUI C14 C15 SINGLE y 1.411 0.0182 1.411 0.0182 +RUI C14 C18 DOUBLE y 1.411 0.0182 1.411 0.0182 +RUI C15 C16 DOUBLE y 1.411 0.0182 1.411 0.0182 +RUI C16 C17 SINGLE y 1.411 0.0182 1.411 0.0182 +RUI C17 C18 SINGLE y 1.411 0.0182 1.411 0.0182 +RUI N H2 SINGLE n 1.013 0.0120 0.884 0.0200 +RUI C4 H1 SINGLE n 1.085 0.0150 0.943 0.0200 +RUI C9 H3 SINGLE n 1.085 0.0150 0.942 0.0200 +RUI C11 H4 SINGLE n 1.085 0.0150 0.941 0.0183 +RUI C10 H5 SINGLE n 1.085 0.0150 0.941 0.0175 +RUI C6 H6 SINGLE n 1.085 0.0150 0.942 0.0181 +RUI C5 H7 SINGLE n 1.085 0.0150 0.946 0.0200 +RUI C14 HC14 SINGLE n 1.085 0.0150 0.941 0.0156 +RUI C15 HC15 SINGLE n 1.085 0.0150 0.941 0.0156 +RUI C16 HC16 SINGLE n 1.085 0.0150 0.941 0.0156 +RUI C17 HC17 SINGLE n 1.085 0.0150 0.941 0.0156 +RUI C18 HC18 SINGLE n 1.085 0.0150 0.941 0.0156 loop_ _chem_comp_angle.comp_id @@ -148,92 +202,92 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RUI O11 C13 RU 180.000 1.000 -RUI C13 RU C18 139.533 3.000 -RUI C13 RU C3 94.608 3.000 -RUI C13 RU N1 97.756 3.000 -RUI C13 RU C14 104.187 3.000 -RUI C13 RU C15 91.339 3.000 -RUI C13 RU C16 113.368 3.000 -RUI C13 RU C17 148.643 3.000 -RUI C18 RU C3 124.146 3.000 -RUI C18 RU N1 101.571 3.000 -RUI C3 RU N1 77.196 3.000 -RUI C14 RU C15 35.046 3.000 -RUI C14 RU C16 59.269 3.000 -RUI C15 RU C16 35.187 3.000 -RUI C14 RU C17 59.707 3.000 -RUI C15 RU C17 59.559 3.000 -RUI C16 RU C17 35.322 3.000 -RUI C18 RU C14 35.186 3.000 -RUI C3 RU C14 150.275 3.000 -RUI N1 RU C14 121.688 3.000 -RUI C18 RU C15 59.464 3.000 -RUI C3 RU C15 123.009 3.000 -RUI N1 RU C15 157.215 3.000 -RUI C18 RU C16 59.437 3.000 -RUI C3 RU C16 92.279 3.000 -RUI N1 RU C16 147.948 3.000 -RUI C18 RU C17 35.329 3.000 -RUI C3 RU C17 92.545 3.000 -RUI N1 RU C17 113.601 3.000 -RUI RU C18 C17 72.390 3.000 -RUI RU C18 C14 73.158 3.000 -RUI C17 C18 C14 108.000 3.000 -RUI C18 C17 C16 108.000 3.000 -RUI C18 C17 RU 72.281 3.000 -RUI C16 C17 RU 72.319 3.000 -RUI C17 C16 C15 108.000 3.000 -RUI C17 C16 RU 72.359 3.000 -RUI C15 C16 RU 73.087 3.000 -RUI C16 C15 RU 71.726 3.000 -RUI C16 C15 C14 108.000 3.000 -RUI RU C15 C14 72.513 3.000 -RUI C18 C14 RU 71.656 3.000 -RUI C18 C14 C15 108.000 3.000 -RUI RU C14 C15 72.441 3.000 -RUI RU C3 C4 120.000 3.000 -RUI RU C3 C1 120.000 3.000 -RUI C4 C3 C1 120.000 3.000 -RUI C3 C4 H1 120.000 3.000 -RUI C3 C4 N 120.000 3.000 -RUI H1 C4 N 120.000 3.000 -RUI C4 N H2 120.000 3.000 -RUI C4 N C2 120.000 3.000 -RUI H2 N C2 120.000 3.000 -RUI RU N1 C9 120.000 3.000 -RUI RU N1 C7 120.000 3.000 -RUI C9 N1 C7 120.000 3.000 -RUI N1 C9 H3 120.000 3.000 -RUI N1 C9 C11 120.000 3.000 -RUI H3 C9 C11 120.000 3.000 -RUI C9 C11 H4 120.000 3.000 -RUI C9 C11 C10 120.000 3.000 -RUI H4 C11 C10 120.000 3.000 -RUI C11 C10 H5 120.000 3.000 -RUI C11 C10 C8 120.000 3.000 -RUI H5 C10 C8 120.000 3.000 -RUI C10 C8 C7 120.000 3.000 -RUI C10 C8 C6 120.000 3.000 -RUI C7 C8 C6 120.000 3.000 -RUI C8 C7 C1 120.000 3.000 -RUI C8 C7 N1 120.000 3.000 -RUI C1 C7 N1 120.000 3.000 -RUI C8 C6 H6 120.000 3.000 -RUI C8 C6 C5 120.000 3.000 -RUI H6 C6 C5 120.000 3.000 -RUI C6 C5 H7 120.000 3.000 -RUI C6 C5 C 120.000 3.000 -RUI H7 C5 C 120.000 3.000 -RUI C5 C C1 120.000 3.000 -RUI C5 C C2 120.000 3.000 -RUI C1 C C2 120.000 3.000 -RUI C C1 C3 120.000 3.000 -RUI C C1 C7 120.000 3.000 -RUI C3 C1 C7 120.000 3.000 -RUI C C2 O 120.000 3.000 -RUI C C2 N 120.000 3.000 -RUI O C2 N 120.000 3.000 +RUI RU C3 C4 119.8315 5.0 +RUI RU C3 C1 119.8315 5.0 +RUI RU N1 C7 121.1120 5.0 +RUI RU N1 C9 121.1120 5.0 +RUI RU C13 O11 180.00 5.0 +RUI O C2 N 120.014 1.50 +RUI O C2 C 123.558 1.50 +RUI N C2 C 116.428 1.50 +RUI C2 N C4 122.936 1.50 +RUI C2 N H2 118.366 2.25 +RUI C4 N H2 118.698 3.00 +RUI N C4 C3 120.337 3.00 +RUI N C4 H1 118.345 1.50 +RUI C3 C4 H1 121.317 1.50 +RUI C4 C3 C1 120.337 3.00 +RUI C3 C1 C7 119.957 1.54 +RUI C3 C1 C 120.337 2.70 +RUI C7 C1 C 119.705 1.50 +RUI C1 C7 N1 117.882 1.50 +RUI C1 C7 C8 119.705 1.50 +RUI N1 C7 C8 122.413 1.50 +RUI C7 N1 C9 117.776 1.50 +RUI N1 C9 C11 123.949 1.50 +RUI N1 C9 H3 117.821 1.50 +RUI C11 C9 H3 118.230 1.50 +RUI C9 C11 C10 118.772 1.50 +RUI C9 C11 H4 120.507 1.50 +RUI C10 C11 H4 120.721 1.50 +RUI C11 C10 C8 119.830 1.50 +RUI C11 C10 H5 120.253 1.50 +RUI C8 C10 H5 119.917 1.50 +RUI C7 C8 C10 117.260 1.50 +RUI C7 C8 C6 119.156 1.50 +RUI C10 C8 C6 123.584 1.50 +RUI C8 C6 C5 121.195 1.50 +RUI C8 C6 H6 119.184 1.50 +RUI C5 C6 H6 119.621 1.50 +RUI C6 C5 C 120.902 1.50 +RUI C6 C5 H7 119.684 1.50 +RUI C C5 H7 119.414 1.50 +RUI C2 C C1 119.623 2.14 +RUI C2 C C5 121.041 1.66 +RUI C1 C C5 119.336 2.14 +RUI C15 C14 C18 108.000 1.50 +RUI C15 C14 HC14 126.000 2.30 +RUI C18 C14 HC14 126.000 2.30 +RUI C14 C15 C16 108.000 1.50 +RUI C14 C15 HC15 126.000 2.30 +RUI C16 C15 HC15 126.000 2.30 +RUI C15 C16 C17 108.000 1.50 +RUI C15 C16 HC16 126.000 2.30 +RUI C17 C16 HC16 126.000 2.30 +RUI C16 C17 C18 108.000 1.50 +RUI C16 C17 HC17 126.000 2.30 +RUI C18 C17 HC17 126.000 2.30 +RUI C14 C18 C17 108.000 1.50 +RUI C14 C18 HC18 126.000 2.30 +RUI C17 C18 HC18 126.000 2.30 +RUI C3 RU N1 75.52 5.0 +RUI C3 RU C13 75.52 5.0 +RUI C3 RU C14 171.52 5.0 +RUI C3 RU C15 123.52 5.0 +RUI C3 RU C16 92.48 5.0 +RUI C3 RU C17 99.52 5.0 +RUI C3 RU C18 138.59 5.0 +RUI N1 RU C13 75.52 5.0 +RUI N1 RU C14 110.21 5.0 +RUI N1 RU C15 154.76 5.0 +RUI N1 RU C16 154.76 5.0 +RUI N1 RU C17 110.21 5.0 +RUI N1 RU C18 90.0 5.0 +RUI C13 RU C14 99.52 5.0 +RUI C13 RU C15 92.48 5.0 +RUI C13 RU C16 123.52 5.0 +RUI C13 RU C17 171.52 5.0 +RUI C13 RU C18 138.59 5.0 +RUI C14 RU C15 49.12 5.0 +RUI C14 RU C16 84.52 5.0 +RUI C14 RU C17 84.52 5.0 +RUI C14 RU C18 49.12 5.0 +RUI C15 RU C16 49.12 5.0 +RUI C15 RU C17 84.52 5.0 +RUI C15 RU C18 84.52 5.0 +RUI C16 RU C17 49.12 5.0 +RUI C16 RU C18 84.52 5.0 +RUI C17 RU C18 49.12 5.0 loop_ _chem_comp_tor.comp_id @@ -245,68 +299,122 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RUI var_1 O11 C13 RU N1 -135.622 20.000 3 -RUI var_2 C13 RU C14 C18 171.794 20.000 3 -RUI var_3 C13 RU C15 C16 -130.519 20.000 3 -RUI var_4 C13 RU C16 C17 172.795 20.000 3 -RUI var_5 C13 RU C17 C18 103.046 20.000 3 -RUI var_6 C13 RU C18 C14 -12.311 20.000 3 -RUI var_7 RU C18 C17 C16 63.865 20.000 3 -RUI var_8 C18 C17 C16 C15 0.373 20.000 3 -RUI CONST_1 C17 C16 C15 RU -63.688 0.000 0 -RUI var_9 C18 C14 C15 C16 -0.157 20.000 3 -RUI var_10 C13 RU C3 C4 80.100 20.000 3 -RUI CONST_2 RU C3 C1 C 180.000 0.000 0 -RUI CONST_3 RU C3 C4 N 0.000 0.000 0 -RUI CONST_4 C3 C4 N C2 0.000 0.000 0 -RUI var_11 C13 RU N1 C9 -90.551 20.000 3 -RUI CONST_5 RU N1 C9 C11 0.000 0.000 0 -RUI CONST_6 N1 C9 C11 C10 0.000 0.000 0 -RUI CONST_7 C9 C11 C10 C8 0.000 0.000 0 -RUI CONST_8 C11 C10 C8 C6 180.000 0.000 0 -RUI CONST_9 C10 C8 C7 C1 179.129 0.000 0 -RUI CONST_10 C8 C7 N1 RU 180.000 0.000 0 -RUI CONST_11 C10 C8 C6 C5 180.000 0.000 0 -RUI CONST_12 C8 C6 C5 C 0.000 0.000 0 -RUI CONST_13 C6 C5 C C2 180.000 0.000 0 -RUI CONST_14 C5 C C1 C3 178.710 0.000 0 -RUI CONST_15 C C1 C7 C8 -0.356 0.000 0 -RUI CONST_16 C5 C C2 O 180.000 0.000 0 -RUI CONST_17 C C2 N C4 0.000 0.000 0 +RUI const_0 C11 C10 C8 C7 0.000 0.0 1 +RUI const_1 C5 C6 C8 C7 0.000 0.0 1 +RUI const_2 C C5 C6 C8 0.000 0.0 1 +RUI const_3 C2 C C5 C6 180.000 0.0 1 +RUI const_4 C18 C14 C15 C16 0.000 0.0 1 +RUI const_5 C15 C14 C18 C17 0.000 0.0 1 +RUI const_6 C14 C15 C16 C17 0.000 0.0 1 +RUI const_7 C15 C16 C17 C18 0.000 0.0 1 +RUI const_8 C1 C C2 O 180.000 0.0 1 +RUI const_9 O C2 N C4 180.000 0.0 1 +RUI const_10 C16 C17 C18 C14 0.000 0.0 1 +RUI const_11 C3 C4 N C2 0.000 0.0 1 +RUI const_12 C1 C3 C4 N 0.000 0.0 1 +RUI const_13 C7 C1 C3 C4 180.000 0.0 1 +RUI const_14 C2 C C1 C3 0.000 0.0 1 +RUI const_15 C3 C1 C7 N1 0.000 0.0 1 +RUI const_16 C1 C7 C8 C10 180.000 0.0 1 +RUI const_17 C1 C7 N1 C9 180.000 0.0 1 +RUI const_18 C11 C9 N1 C7 0.000 0.0 1 +RUI const_19 C10 C11 C9 N1 0.000 0.0 1 +RUI const_20 C8 C10 C11 C9 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RUI plan-1 C2 0.020 -RUI plan-1 O 0.020 -RUI plan-1 N 0.020 -RUI plan-1 C 0.020 -RUI plan-1 C4 0.020 -RUI plan-1 C3 0.020 -RUI plan-1 H2 0.020 -RUI plan-1 H1 0.020 -RUI plan-1 C1 0.020 -RUI plan-1 RU 0.020 -RUI plan-1 C7 0.020 -RUI plan-1 C6 0.020 -RUI plan-1 C5 0.020 -RUI plan-1 N1 0.020 -RUI plan-1 C8 0.020 -RUI plan-1 C9 0.020 -RUI plan-1 C11 0.020 -RUI plan-1 C10 0.020 -RUI plan-1 H3 0.020 -RUI plan-1 H4 0.020 -RUI plan-1 H5 0.020 -RUI plan-1 H6 0.020 -RUI plan-1 H7 0.020 -RUI plan-2 C13 0.020 -RUI plan-2 O11 0.020 -RUI plan-2 RU 0.020 -RUI plan-4 C15 0.020 -RUI plan-4 C18 0.020 -RUI plan-4 C16 0.020 -RUI plan-4 C15 0.020 -RUI plan-4 C17 0.020 +RUI plan-5 RU 0.060 +RUI plan-5 C3 0.060 +RUI plan-5 C4 0.060 +RUI plan-5 C1 0.060 +RUI plan-6 RU 0.060 +RUI plan-6 N1 0.060 +RUI plan-6 C7 0.060 +RUI plan-6 C9 0.060 +RUI plan-1 C1 0.020 +RUI plan-1 C10 0.020 +RUI plan-1 C11 0.020 +RUI plan-1 C6 0.020 +RUI plan-1 C7 0.020 +RUI plan-1 C8 0.020 +RUI plan-1 C9 0.020 +RUI plan-1 H3 0.020 +RUI plan-1 H4 0.020 +RUI plan-1 H5 0.020 +RUI plan-1 N1 0.020 +RUI plan-2 C 0.020 +RUI plan-2 C1 0.020 +RUI plan-2 C10 0.020 +RUI plan-2 C2 0.020 +RUI plan-2 C3 0.020 +RUI plan-2 C5 0.020 +RUI plan-2 C6 0.020 +RUI plan-2 C7 0.020 +RUI plan-2 C8 0.020 +RUI plan-2 H6 0.020 +RUI plan-2 H7 0.020 +RUI plan-2 N1 0.020 +RUI plan-3 C 0.020 +RUI plan-3 C1 0.020 +RUI plan-3 C2 0.020 +RUI plan-3 C3 0.020 +RUI plan-3 C4 0.020 +RUI plan-3 C5 0.020 +RUI plan-3 C7 0.020 +RUI plan-3 H1 0.020 +RUI plan-3 H2 0.020 +RUI plan-3 N 0.020 +RUI plan-3 O 0.020 +RUI plan-4 C14 0.020 +RUI plan-4 C15 0.020 +RUI plan-4 C16 0.020 +RUI plan-4 C17 0.020 +RUI plan-4 C18 0.020 +RUI plan-4 HC14 0.020 +RUI plan-4 HC15 0.020 +RUI plan-4 HC16 0.020 +RUI plan-4 HC17 0.020 +RUI plan-4 HC18 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RUI ring-1 C7 YES +RUI ring-1 N1 YES +RUI ring-1 C9 YES +RUI ring-1 C11 YES +RUI ring-1 C10 YES +RUI ring-1 C8 YES +RUI ring-2 C1 YES +RUI ring-2 C7 YES +RUI ring-2 C8 YES +RUI ring-2 C6 YES +RUI ring-2 C5 YES +RUI ring-2 C YES +RUI ring-3 C2 YES +RUI ring-3 N YES +RUI ring-3 C4 YES +RUI ring-3 C3 YES +RUI ring-3 C1 YES +RUI ring-3 C YES +RUI ring-4 C14 YES +RUI ring-4 C15 YES +RUI ring-4 C16 YES +RUI ring-4 C17 YES +RUI ring-4 C18 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RUI acedrg 311 'dictionary generator' +RUI 'acedrg_database' 12 'data source' +RUI rdkit 2019.09.1 'Chemoinformatics tool' +RUI servalcat 0.4.93 'optimization tool' +RUI metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RUL.cif b/r/RUL.cif new file mode 100644 index 000000000..1d9f9da41 --- /dev/null +++ b/r/RUL.cif @@ -0,0 +1,1122 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RUL RUL . NON-POLYMER 122 78 . + +data_comp_RUL +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RUL RU4 RU4 RU RU 0.00 -0.399 -8.026 -7.126 +RUL RU3 RU3 RU RU 0.00 -3.609 -5.486 4.907 +RUL N15 N15 N NRD6 1 -1.914 -5.815 3.827 +RUL C65 C65 C CR16 0 -0.649 -5.946 4.196 +RUL C66 C66 C CR16 0 0.395 -6.258 3.315 +RUL C67 C67 C CR16 0 0.106 -6.438 1.989 +RUL C68 C68 C CR66 0 -1.218 -6.307 1.552 +RUL C69 C69 C CR66 0 -2.205 -5.990 2.517 +RUL C70 C70 C CR66 0 -1.592 -6.487 0.149 +RUL N16 N16 N NRD6 0 -0.653 -6.785 -0.743 +RUL N17 N17 N NRD6 1 -4.500 -5.541 3.080 +RUL C71 C71 C CR16 0 -5.766 -5.404 2.717 +RUL C72 C72 C CR16 0 -6.224 -5.557 1.401 +RUL C73 C73 C CR16 0 -5.320 -5.864 0.420 +RUL C74 C74 C CR66 0 -3.969 -6.016 0.757 +RUL C75 C75 C CR66 0 -3.601 -5.842 2.113 +RUL C76 C76 C CR66 0 -2.954 -6.343 -0.245 +RUL N18 N18 N NRD6 0 -3.317 -6.503 -1.513 +RUL N19 N19 N NRD6 1 -5.359 -5.263 5.897 +RUL C77 C77 C CR16 0 -5.978 -4.128 6.263 +RUL C78 C78 C CR16 0 -7.182 -4.095 6.921 +RUL C79 C79 C CR16 0 -7.791 -5.284 7.224 +RUL C80 C80 C CR16 0 -7.185 -6.470 6.864 +RUL C81 C81 C CR6 0 -5.956 -6.439 6.194 +RUL N20 N20 N NRD6 1 -4.043 -7.452 5.120 +RUL C82 C82 C CR16 0 -3.335 -8.518 4.710 +RUL C83 C83 C CR16 0 -3.735 -9.817 4.901 +RUL C84 C84 C CR16 0 -4.921 -10.045 5.548 +RUL C85 C85 C CR16 0 -5.674 -8.975 5.984 +RUL C86 C86 C CR6 0 -5.214 -7.672 5.760 +RUL N21 N21 N NRD6 1 -3.220 -3.505 4.836 +RUL C87 C87 C CR16 0 -3.582 -2.611 3.901 +RUL C88 C88 C CR16 0 -3.366 -1.260 4.016 +RUL C89 C89 C CR16 0 -2.740 -0.794 5.143 +RUL C90 C90 C CR16 0 -2.351 -1.684 6.121 +RUL C91 C91 C CR6 0 -2.592 -3.051 5.944 +RUL N22 N22 N NRD6 1 -2.620 -5.358 6.662 +RUL C92 C92 C CR16 0 -2.307 -6.339 7.525 +RUL C93 C93 C CR16 0 -1.589 -6.138 8.678 +RUL C94 C94 C CR16 0 -1.169 -4.867 8.971 +RUL C95 C95 C CR16 0 -1.474 -3.835 8.108 +RUL C96 C96 C CR6 0 -2.215 -4.101 6.951 +RUL N23 N23 N NRD6 1 0.526 -7.760 -5.334 +RUL C97 C97 C CR16 0 1.794 -7.893 -4.973 +RUL C98 C98 C CR16 0 2.252 -7.738 -3.657 +RUL C99 C99 C CR16 0 1.349 -7.429 -2.676 +RUL C100 C100 C CR66 0 -0.002 -7.276 -3.012 +RUL C101 C101 C CR66 0 -0.370 -7.452 -4.368 +RUL C102 C102 C CR66 0 -1.016 -6.946 -2.011 +RUL N24 N24 N NRD6 1 -2.059 -7.486 -6.081 +RUL C103 C103 C CR16 0 -3.324 -7.351 -6.450 +RUL C104 C104 C CR16 0 -4.367 -7.037 -5.568 +RUL C105 C105 C CR16 0 -4.078 -6.854 -4.243 +RUL C106 C106 C CR66 0 -2.753 -6.984 -3.806 +RUL C107 C107 C CR66 0 -1.767 -7.304 -4.772 +RUL C108 C108 C CR66 0 -2.379 -6.802 -2.405 +RUL N25 N25 N NRD6 1 1.288 -8.648 -8.053 +RUL C109 C109 C CR16 0 2.177 -7.923 -8.752 +RUL C110 C110 C CR16 0 3.273 -8.461 -9.379 +RUL C111 C111 C CR16 0 3.477 -9.813 -9.289 +RUL C112 C112 C CR16 0 2.585 -10.588 -8.578 +RUL C113 C113 C CR6 0 1.488 -9.982 -7.956 +RUL N26 N26 N NRD6 1 -0.568 -9.995 -6.686 +RUL C114 C114 C CR16 0 -1.519 -10.617 -5.971 +RUL C115 C115 C CR16 0 -1.503 -11.960 -5.687 +RUL C116 C116 C CR16 0 -0.463 -12.714 -6.163 +RUL C117 C117 C CR16 0 0.531 -12.109 -6.904 +RUL C118 C118 C CR6 0 0.458 -10.736 -7.164 +RUL N27 N27 N NRD6 1 -1.394 -8.173 -8.876 +RUL C119 C119 C CR16 0 -2.009 -9.243 -9.405 +RUL C120 C120 C CR16 0 -2.669 -9.224 -10.609 +RUL C121 C121 C CR16 0 -2.704 -8.050 -11.313 +RUL C122 C122 C CR16 0 -2.082 -6.931 -10.801 +RUL C123 C123 C CR6 0 -1.427 -7.011 -9.566 +RUL N28 N28 N NRD6 1 -0.187 -6.103 -7.702 +RUL C124 C124 C CR16 0 0.455 -5.104 -7.075 +RUL C125 C125 C CR16 0 0.604 -3.845 -7.602 +RUL C126 C126 C CR16 0 0.066 -3.588 -8.836 +RUL C127 C127 C CR16 0 -0.603 -4.589 -9.508 +RUL C128 C128 C CR6 0 -0.720 -5.854 -8.920 +RUL H45 H45 H H 0 -0.440 -5.825 5.106 +RUL H46 H46 H H 0 1.277 -6.341 3.631 +RUL H47 H47 H H 0 0.795 -6.648 1.381 +RUL H48 H48 H H 0 -6.396 -5.193 3.384 +RUL H49 H49 H H 0 -7.137 -5.450 1.199 +RUL H50 H50 H H 0 -5.610 -5.970 -0.470 +RUL H51 H51 H H 0 -5.563 -3.309 6.056 +RUL H52 H52 H H 0 -7.580 -3.274 7.158 +RUL H53 H53 H H 0 -8.619 -5.294 7.676 +RUL H54 H54 H H 0 -7.601 -7.287 7.072 +RUL H55 H55 H H 0 -2.520 -8.365 4.265 +RUL H56 H56 H H 0 -3.205 -10.534 4.595 +RUL H57 H57 H H 0 -5.222 -10.926 5.694 +RUL H58 H58 H H 0 -6.488 -9.129 6.428 +RUL H59 H59 H H 0 -4.013 -2.928 3.126 +RUL H60 H60 H H 0 -3.641 -0.669 3.335 +RUL H61 H61 H H 0 -2.578 0.129 5.249 +RUL H62 H62 H H 0 -1.921 -1.367 6.895 +RUL H63 H63 H H 0 -2.593 -7.213 7.326 +RUL H64 H64 H H 0 -1.391 -6.858 9.253 +RUL H65 H65 H H 0 -0.675 -4.698 9.756 +RUL H66 H66 H H 0 -1.187 -2.962 8.307 +RUL H67 H67 H H 0 2.423 -8.106 -5.639 +RUL H68 H68 H H 0 3.165 -7.846 -3.455 +RUL H69 H69 H H 0 1.639 -7.321 -1.786 +RUL H70 H70 H H 0 -3.535 -7.475 -7.358 +RUL H71 H71 H H 0 -5.250 -6.954 -5.884 +RUL H72 H72 H H 0 -4.766 -6.642 -3.635 +RUL H73 H73 H H 0 2.041 -6.993 -8.816 +RUL H74 H74 H H 0 3.871 -7.913 -9.860 +RUL H75 H75 H H 0 4.221 -10.211 -9.709 +RUL H76 H76 H H 0 2.723 -11.516 -8.515 +RUL H77 H77 H H 0 -2.236 -10.102 -5.642 +RUL H78 H78 H H 0 -2.192 -12.354 -5.178 +RUL H79 H79 H H 0 -0.424 -13.639 -5.985 +RUL H80 H80 H H 0 1.246 -12.624 -7.232 +RUL H81 H81 H H 0 -1.988 -10.052 -8.923 +RUL H82 H82 H H 0 -3.087 -10.001 -10.942 +RUL H83 H83 H H 0 -3.149 -8.005 -12.144 +RUL H84 H84 H H 0 -2.106 -6.123 -11.282 +RUL H85 H85 H H 0 0.827 -5.278 -6.228 +RUL H86 H86 H H 0 1.064 -3.174 -7.126 +RUL H87 H87 H H 0 0.151 -2.732 -9.224 +RUL H88 H88 H H 0 -0.972 -4.415 -10.355 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RUL N15 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RUL C65 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RUL C66 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RUL C67 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +RUL C68 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +RUL C69 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +RUL C70 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +RUL N16 N[6a](C[6a,6a]C[6a,6a]2)2{1|N<2>,6|C<3>} +RUL N17 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RUL C71 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RUL C72 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RUL C73 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +RUL C74 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +RUL C75 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +RUL C76 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +RUL N18 N[6a](C[6a,6a]C[6a,6a]2)2{1|N<2>,6|C<3>} +RUL N19 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RUL C77 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RUL C78 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RUL C79 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RUL C80 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RUL C81 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RUL N20 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RUL C82 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RUL C83 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RUL C84 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RUL C85 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RUL C86 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RUL N21 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RUL C87 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RUL C88 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RUL C89 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RUL C90 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RUL C91 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RUL N22 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RUL C92 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RUL C93 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RUL C94 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RUL C95 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RUL C96 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RUL N23 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RUL C97 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RUL C98 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RUL C99 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +RUL C100 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +RUL C101 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +RUL C102 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +RUL N24 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RUL C103 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RUL C104 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RUL C105 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +RUL C106 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +RUL C107 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +RUL C108 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +RUL N25 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RUL C109 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RUL C110 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RUL C111 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RUL C112 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RUL C113 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RUL N26 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RUL C114 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RUL C115 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RUL C116 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RUL C117 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RUL C118 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RUL N27 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RUL C119 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RUL C120 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RUL C121 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RUL C122 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RUL C123 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RUL N28 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RUL C124 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RUL C125 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RUL C126 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RUL C127 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RUL C128 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RUL H45 H(C[6a]C[6a]N[6a]) +RUL H46 H(C[6a]C[6a]2) +RUL H47 H(C[6a]C[6a,6a]C[6a]) +RUL H48 H(C[6a]C[6a]N[6a]) +RUL H49 H(C[6a]C[6a]2) +RUL H50 H(C[6a]C[6a,6a]C[6a]) +RUL H51 H(C[6a]C[6a]N[6a]) +RUL H52 H(C[6a]C[6a]2) +RUL H53 H(C[6a]C[6a]2) +RUL H54 H(C[6a]C[6a]2) +RUL H55 H(C[6a]C[6a]N[6a]) +RUL H56 H(C[6a]C[6a]2) +RUL H57 H(C[6a]C[6a]2) +RUL H58 H(C[6a]C[6a]2) +RUL H59 H(C[6a]C[6a]N[6a]) +RUL H60 H(C[6a]C[6a]2) +RUL H61 H(C[6a]C[6a]2) +RUL H62 H(C[6a]C[6a]2) +RUL H63 H(C[6a]C[6a]N[6a]) +RUL H64 H(C[6a]C[6a]2) +RUL H65 H(C[6a]C[6a]2) +RUL H66 H(C[6a]C[6a]2) +RUL H67 H(C[6a]C[6a]N[6a]) +RUL H68 H(C[6a]C[6a]2) +RUL H69 H(C[6a]C[6a,6a]C[6a]) +RUL H70 H(C[6a]C[6a]N[6a]) +RUL H71 H(C[6a]C[6a]2) +RUL H72 H(C[6a]C[6a,6a]C[6a]) +RUL H73 H(C[6a]C[6a]N[6a]) +RUL H74 H(C[6a]C[6a]2) +RUL H75 H(C[6a]C[6a]2) +RUL H76 H(C[6a]C[6a]2) +RUL H77 H(C[6a]C[6a]N[6a]) +RUL H78 H(C[6a]C[6a]2) +RUL H79 H(C[6a]C[6a]2) +RUL H80 H(C[6a]C[6a]2) +RUL H81 H(C[6a]C[6a]N[6a]) +RUL H82 H(C[6a]C[6a]2) +RUL H83 H(C[6a]C[6a]2) +RUL H84 H(C[6a]C[6a]2) +RUL H85 H(C[6a]C[6a]N[6a]) +RUL H86 H(C[6a]C[6a]2) +RUL H87 H(C[6a]C[6a]2) +RUL H88 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RUL N27 RU4 SINGLE n 2.07 0.06 2.07 0.06 +RUL N28 RU4 SINGLE n 2.07 0.06 2.07 0.06 +RUL N25 RU4 SINGLE n 2.07 0.06 2.07 0.06 +RUL RU4 N24 SINGLE n 2.07 0.06 2.07 0.06 +RUL RU4 N26 SINGLE n 2.07 0.06 2.07 0.06 +RUL RU4 N23 SINGLE n 2.07 0.06 2.07 0.06 +RUL N17 RU3 SINGLE n 2.07 0.06 2.07 0.06 +RUL N15 RU3 SINGLE n 2.07 0.06 2.07 0.06 +RUL N20 RU3 SINGLE n 2.07 0.06 2.07 0.06 +RUL RU3 N21 SINGLE n 2.07 0.06 2.07 0.06 +RUL RU3 N19 SINGLE n 2.07 0.06 2.07 0.06 +RUL RU3 N22 SINGLE n 2.07 0.06 2.07 0.06 +RUL C126 C127 DOUBLE y 1.379 0.0146 1.379 0.0146 +RUL C125 C126 SINGLE y 1.373 0.0140 1.373 0.0140 +RUL C127 C128 SINGLE y 1.384 0.0155 1.384 0.0155 +RUL C121 C122 DOUBLE y 1.379 0.0146 1.379 0.0146 +RUL C122 C123 SINGLE y 1.384 0.0155 1.384 0.0155 +RUL C120 C121 SINGLE y 1.373 0.0140 1.373 0.0140 +RUL C124 C125 DOUBLE y 1.376 0.0147 1.376 0.0147 +RUL C123 C128 SINGLE n 1.483 0.0121 1.483 0.0121 +RUL N28 C128 DOUBLE y 1.344 0.0153 1.344 0.0153 +RUL C119 C120 DOUBLE y 1.376 0.0147 1.376 0.0147 +RUL N27 C123 DOUBLE y 1.344 0.0153 1.344 0.0153 +RUL C109 C110 SINGLE y 1.376 0.0147 1.376 0.0147 +RUL C110 C111 DOUBLE y 1.373 0.0140 1.373 0.0140 +RUL N25 C109 DOUBLE y 1.341 0.0174 1.341 0.0174 +RUL N27 C119 SINGLE y 1.341 0.0174 1.341 0.0174 +RUL N28 C124 SINGLE y 1.341 0.0174 1.341 0.0174 +RUL C111 C112 SINGLE y 1.379 0.0146 1.379 0.0146 +RUL N25 C113 SINGLE y 1.344 0.0153 1.344 0.0153 +RUL C112 C113 DOUBLE y 1.384 0.0155 1.384 0.0155 +RUL C113 C118 SINGLE n 1.483 0.0121 1.483 0.0121 +RUL N24 C103 DOUBLE y 1.325 0.0104 1.325 0.0104 +RUL C103 C104 SINGLE y 1.402 0.0103 1.402 0.0103 +RUL N24 C107 SINGLE y 1.352 0.0100 1.352 0.0100 +RUL N26 C118 DOUBLE y 1.344 0.0153 1.344 0.0153 +RUL N26 C114 SINGLE y 1.341 0.0174 1.341 0.0174 +RUL C117 C118 SINGLE y 1.384 0.0155 1.384 0.0155 +RUL C104 C105 DOUBLE y 1.369 0.0100 1.369 0.0100 +RUL N23 C97 DOUBLE y 1.325 0.0104 1.325 0.0104 +RUL N23 C101 SINGLE y 1.352 0.0100 1.352 0.0100 +RUL C114 C115 DOUBLE y 1.376 0.0147 1.376 0.0147 +RUL C97 C98 SINGLE y 1.402 0.0103 1.402 0.0103 +RUL C116 C117 DOUBLE y 1.379 0.0146 1.379 0.0146 +RUL C101 C107 DOUBLE y 1.452 0.0200 1.452 0.0200 +RUL C106 C107 SINGLE y 1.416 0.0200 1.416 0.0200 +RUL C100 C101 SINGLE y 1.416 0.0200 1.416 0.0200 +RUL C105 C106 SINGLE y 1.398 0.0100 1.398 0.0100 +RUL C115 C116 SINGLE y 1.373 0.0140 1.373 0.0140 +RUL C106 C108 DOUBLE y 1.460 0.0100 1.460 0.0100 +RUL C98 C99 DOUBLE y 1.369 0.0100 1.369 0.0100 +RUL C99 C100 SINGLE y 1.398 0.0100 1.398 0.0100 +RUL C100 C102 DOUBLE y 1.460 0.0100 1.460 0.0100 +RUL C102 C108 SINGLE y 1.425 0.0100 1.425 0.0100 +RUL N18 C108 SINGLE y 1.328 0.0105 1.328 0.0105 +RUL N16 C102 SINGLE y 1.328 0.0105 1.328 0.0105 +RUL C76 N18 DOUBLE y 1.328 0.0105 1.328 0.0105 +RUL C70 N16 DOUBLE y 1.328 0.0105 1.328 0.0105 +RUL C70 C76 SINGLE y 1.425 0.0100 1.425 0.0100 +RUL C74 C76 SINGLE y 1.460 0.0100 1.460 0.0100 +RUL C68 C70 SINGLE y 1.460 0.0100 1.460 0.0100 +RUL C73 C74 SINGLE y 1.398 0.0100 1.398 0.0100 +RUL C72 C73 DOUBLE y 1.369 0.0100 1.369 0.0100 +RUL C74 C75 DOUBLE y 1.416 0.0200 1.416 0.0200 +RUL C71 C72 SINGLE y 1.402 0.0103 1.402 0.0103 +RUL C67 C68 DOUBLE y 1.398 0.0100 1.398 0.0100 +RUL C68 C69 SINGLE y 1.416 0.0200 1.416 0.0200 +RUL C66 C67 SINGLE y 1.369 0.0100 1.369 0.0100 +RUL C69 C75 SINGLE y 1.452 0.0200 1.452 0.0200 +RUL N17 C75 SINGLE y 1.352 0.0100 1.352 0.0100 +RUL N15 C69 DOUBLE y 1.352 0.0100 1.352 0.0100 +RUL N17 C71 DOUBLE y 1.325 0.0104 1.325 0.0104 +RUL C83 C84 DOUBLE y 1.373 0.0140 1.373 0.0140 +RUL C82 C83 SINGLE y 1.376 0.0147 1.376 0.0147 +RUL C65 C66 DOUBLE y 1.402 0.0103 1.402 0.0103 +RUL C84 C85 SINGLE y 1.379 0.0146 1.379 0.0146 +RUL N20 C82 DOUBLE y 1.341 0.0174 1.341 0.0174 +RUL N15 C65 SINGLE y 1.325 0.0104 1.325 0.0104 +RUL C85 C86 DOUBLE y 1.384 0.0155 1.384 0.0155 +RUL N20 C86 SINGLE y 1.344 0.0153 1.344 0.0153 +RUL C81 C86 SINGLE n 1.483 0.0121 1.483 0.0121 +RUL C80 C81 SINGLE y 1.384 0.0155 1.384 0.0155 +RUL N19 C81 DOUBLE y 1.344 0.0153 1.344 0.0153 +RUL N21 C87 DOUBLE y 1.341 0.0174 1.341 0.0174 +RUL C87 C88 SINGLE y 1.376 0.0147 1.376 0.0147 +RUL C79 C80 DOUBLE y 1.379 0.0146 1.379 0.0146 +RUL N21 C91 SINGLE y 1.344 0.0153 1.344 0.0153 +RUL N19 C77 SINGLE y 1.341 0.0174 1.341 0.0174 +RUL C88 C89 DOUBLE y 1.373 0.0140 1.373 0.0140 +RUL C78 C79 SINGLE y 1.373 0.0140 1.373 0.0140 +RUL N22 C92 DOUBLE y 1.341 0.0174 1.341 0.0174 +RUL N22 C96 SINGLE y 1.344 0.0153 1.344 0.0153 +RUL C77 C78 DOUBLE y 1.376 0.0147 1.376 0.0147 +RUL C91 C96 SINGLE n 1.483 0.0121 1.483 0.0121 +RUL C90 C91 DOUBLE y 1.384 0.0155 1.384 0.0155 +RUL C92 C93 SINGLE y 1.376 0.0147 1.376 0.0147 +RUL C95 C96 DOUBLE y 1.384 0.0155 1.384 0.0155 +RUL C89 C90 SINGLE y 1.379 0.0146 1.379 0.0146 +RUL C93 C94 DOUBLE y 1.373 0.0140 1.373 0.0140 +RUL C94 C95 SINGLE y 1.379 0.0146 1.379 0.0146 +RUL C65 H45 SINGLE n 1.085 0.0150 0.942 0.0200 +RUL C66 H46 SINGLE n 1.085 0.0150 0.941 0.0183 +RUL C67 H47 SINGLE n 1.085 0.0150 0.943 0.0165 +RUL C71 H48 SINGLE n 1.085 0.0150 0.942 0.0200 +RUL C72 H49 SINGLE n 1.085 0.0150 0.941 0.0183 +RUL C73 H50 SINGLE n 1.085 0.0150 0.943 0.0165 +RUL C77 H51 SINGLE n 1.085 0.0150 0.944 0.0200 +RUL C78 H52 SINGLE n 1.085 0.0150 0.943 0.0187 +RUL C79 H53 SINGLE n 1.085 0.0150 0.943 0.0195 +RUL C80 H54 SINGLE n 1.085 0.0150 0.944 0.0200 +RUL C82 H55 SINGLE n 1.085 0.0150 0.944 0.0200 +RUL C83 H56 SINGLE n 1.085 0.0150 0.943 0.0187 +RUL C84 H57 SINGLE n 1.085 0.0150 0.943 0.0195 +RUL C85 H58 SINGLE n 1.085 0.0150 0.944 0.0200 +RUL C87 H59 SINGLE n 1.085 0.0150 0.944 0.0200 +RUL C88 H60 SINGLE n 1.085 0.0150 0.943 0.0187 +RUL C89 H61 SINGLE n 1.085 0.0150 0.943 0.0195 +RUL C90 H62 SINGLE n 1.085 0.0150 0.944 0.0200 +RUL C92 H63 SINGLE n 1.085 0.0150 0.944 0.0200 +RUL C93 H64 SINGLE n 1.085 0.0150 0.943 0.0187 +RUL C94 H65 SINGLE n 1.085 0.0150 0.943 0.0195 +RUL C95 H66 SINGLE n 1.085 0.0150 0.944 0.0200 +RUL C97 H67 SINGLE n 1.085 0.0150 0.942 0.0200 +RUL C98 H68 SINGLE n 1.085 0.0150 0.941 0.0183 +RUL C99 H69 SINGLE n 1.085 0.0150 0.943 0.0165 +RUL C103 H70 SINGLE n 1.085 0.0150 0.942 0.0200 +RUL C104 H71 SINGLE n 1.085 0.0150 0.941 0.0183 +RUL C105 H72 SINGLE n 1.085 0.0150 0.943 0.0165 +RUL C109 H73 SINGLE n 1.085 0.0150 0.944 0.0200 +RUL C110 H74 SINGLE n 1.085 0.0150 0.943 0.0187 +RUL C111 H75 SINGLE n 1.085 0.0150 0.943 0.0195 +RUL C112 H76 SINGLE n 1.085 0.0150 0.944 0.0200 +RUL C114 H77 SINGLE n 1.085 0.0150 0.944 0.0200 +RUL C115 H78 SINGLE n 1.085 0.0150 0.943 0.0187 +RUL C116 H79 SINGLE n 1.085 0.0150 0.943 0.0195 +RUL C117 H80 SINGLE n 1.085 0.0150 0.944 0.0200 +RUL C119 H81 SINGLE n 1.085 0.0150 0.944 0.0200 +RUL C120 H82 SINGLE n 1.085 0.0150 0.943 0.0187 +RUL C121 H83 SINGLE n 1.085 0.0150 0.943 0.0195 +RUL C122 H84 SINGLE n 1.085 0.0150 0.944 0.0200 +RUL C124 H85 SINGLE n 1.085 0.0150 0.944 0.0200 +RUL C125 H86 SINGLE n 1.085 0.0150 0.943 0.0187 +RUL C126 H87 SINGLE n 1.085 0.0150 0.943 0.0195 +RUL C127 H88 SINGLE n 1.085 0.0150 0.944 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RUL RU4 N27 C123 121.2895 5.0 +RUL RU4 N27 C119 121.2895 5.0 +RUL RU4 N28 C128 121.2895 5.0 +RUL RU4 N28 C124 121.2895 5.0 +RUL RU4 N25 C109 121.2895 5.0 +RUL RU4 N25 C113 121.2895 5.0 +RUL RU4 N24 C103 121.4075 5.0 +RUL RU4 N24 C107 121.4075 5.0 +RUL RU4 N26 C118 121.2895 5.0 +RUL RU4 N26 C114 121.2895 5.0 +RUL RU4 N23 C97 121.4075 5.0 +RUL RU4 N23 C101 121.4075 5.0 +RUL RU3 N17 C75 121.4075 5.0 +RUL RU3 N17 C71 121.4075 5.0 +RUL RU3 N15 C69 121.4075 5.0 +RUL RU3 N15 C65 121.4075 5.0 +RUL RU3 N20 C82 121.2895 5.0 +RUL RU3 N20 C86 121.2895 5.0 +RUL RU3 N21 C87 121.2895 5.0 +RUL RU3 N21 C91 121.2895 5.0 +RUL RU3 N19 C81 121.2895 5.0 +RUL RU3 N19 C77 121.2895 5.0 +RUL RU3 N22 C92 121.2895 5.0 +RUL RU3 N22 C96 121.2895 5.0 +RUL C69 N15 C65 117.185 1.50 +RUL C66 C65 N15 124.071 1.50 +RUL C66 C65 H45 118.169 1.50 +RUL N15 C65 H45 117.760 1.50 +RUL C67 C66 C65 118.678 1.50 +RUL C67 C66 H46 120.851 1.50 +RUL C65 C66 H46 120.472 1.50 +RUL C68 C67 C66 119.240 1.50 +RUL C68 C67 H47 120.369 1.50 +RUL C66 C67 H47 120.391 1.50 +RUL C70 C68 C67 121.337 1.50 +RUL C70 C68 C69 120.424 1.50 +RUL C67 C68 C69 118.239 1.50 +RUL C68 C69 C75 119.954 1.50 +RUL C68 C69 N15 122.586 1.50 +RUL C75 C69 N15 117.460 1.50 +RUL N16 C70 C76 121.144 1.50 +RUL N16 C70 C68 119.233 1.50 +RUL C76 C70 C68 119.623 1.50 +RUL C102 N16 C70 117.711 1.50 +RUL C75 N17 C71 117.185 1.50 +RUL C72 C71 N17 124.071 1.50 +RUL C72 C71 H48 118.169 1.50 +RUL N17 C71 H48 117.760 1.50 +RUL C73 C72 C71 118.678 1.50 +RUL C73 C72 H49 120.851 1.50 +RUL C71 C72 H49 120.472 1.50 +RUL C74 C73 C72 119.240 1.50 +RUL C74 C73 H50 120.369 1.50 +RUL C72 C73 H50 120.391 1.50 +RUL C76 C74 C73 121.337 1.50 +RUL C76 C74 C75 120.424 1.50 +RUL C73 C74 C75 118.239 1.50 +RUL C74 C75 C69 119.954 1.50 +RUL C74 C75 N17 122.586 1.50 +RUL C69 C75 N17 117.460 1.50 +RUL N18 C76 C70 121.144 1.50 +RUL N18 C76 C74 119.233 1.50 +RUL C70 C76 C74 119.623 1.50 +RUL C108 N18 C76 117.711 1.50 +RUL C81 N19 C77 117.421 1.50 +RUL N19 C77 C78 123.665 1.50 +RUL N19 C77 H51 117.868 1.86 +RUL C78 C77 H51 118.470 1.50 +RUL C79 C78 C77 118.494 1.50 +RUL C79 C78 H52 120.818 1.50 +RUL C77 C78 H52 120.683 1.50 +RUL C80 C79 C78 119.277 1.50 +RUL C80 C79 H53 120.268 1.50 +RUL C78 C79 H53 120.455 1.50 +RUL C81 C80 C79 119.060 1.50 +RUL C81 C80 H54 120.367 1.50 +RUL C79 C80 H54 120.573 1.50 +RUL C86 C81 C80 121.334 1.50 +RUL C86 C81 N19 116.581 1.50 +RUL C80 C81 N19 122.085 1.50 +RUL C82 N20 C86 117.421 1.50 +RUL C83 C82 N20 123.665 1.50 +RUL C83 C82 H55 118.470 1.50 +RUL N20 C82 H55 117.868 1.86 +RUL C84 C83 C82 118.494 1.50 +RUL C84 C83 H56 120.818 1.50 +RUL C82 C83 H56 120.683 1.50 +RUL C83 C84 C85 119.277 1.50 +RUL C83 C84 H57 120.455 1.50 +RUL C85 C84 H57 120.268 1.50 +RUL C84 C85 C86 119.060 1.50 +RUL C84 C85 H58 120.573 1.50 +RUL C86 C85 H58 120.367 1.50 +RUL C85 C86 N20 122.085 1.50 +RUL C85 C86 C81 121.334 1.50 +RUL N20 C86 C81 116.581 1.50 +RUL C87 N21 C91 117.421 1.50 +RUL N21 C87 C88 123.665 1.50 +RUL N21 C87 H59 117.868 1.86 +RUL C88 C87 H59 118.470 1.50 +RUL C87 C88 C89 118.494 1.50 +RUL C87 C88 H60 120.683 1.50 +RUL C89 C88 H60 120.818 1.50 +RUL C88 C89 C90 119.277 1.50 +RUL C88 C89 H61 120.455 1.50 +RUL C90 C89 H61 120.268 1.50 +RUL C91 C90 C89 119.060 1.50 +RUL C91 C90 H62 120.367 1.50 +RUL C89 C90 H62 120.573 1.50 +RUL N21 C91 C96 116.581 1.50 +RUL N21 C91 C90 122.085 1.50 +RUL C96 C91 C90 121.334 1.50 +RUL C92 N22 C96 117.421 1.50 +RUL N22 C92 C93 123.665 1.50 +RUL N22 C92 H63 117.868 1.86 +RUL C93 C92 H63 118.470 1.50 +RUL C92 C93 C94 118.494 1.50 +RUL C92 C93 H64 120.683 1.50 +RUL C94 C93 H64 120.818 1.50 +RUL C93 C94 C95 119.277 1.50 +RUL C93 C94 H65 120.455 1.50 +RUL C95 C94 H65 120.268 1.50 +RUL C96 C95 C94 119.060 1.50 +RUL C96 C95 H66 120.367 1.50 +RUL C94 C95 H66 120.573 1.50 +RUL N22 C96 C91 116.581 1.50 +RUL N22 C96 C95 122.085 1.50 +RUL C91 C96 C95 121.334 1.50 +RUL C97 N23 C101 117.185 1.50 +RUL N23 C97 C98 124.071 1.50 +RUL N23 C97 H67 117.760 1.50 +RUL C98 C97 H67 118.169 1.50 +RUL C97 C98 C99 118.678 1.50 +RUL C97 C98 H68 120.472 1.50 +RUL C99 C98 H68 120.851 1.50 +RUL C98 C99 C100 119.240 1.50 +RUL C98 C99 H69 120.391 1.50 +RUL C100 C99 H69 120.369 1.50 +RUL C101 C100 C99 118.239 1.50 +RUL C101 C100 C102 120.424 1.50 +RUL C99 C100 C102 121.337 1.50 +RUL N23 C101 C107 117.460 1.50 +RUL N23 C101 C100 122.586 1.50 +RUL C107 C101 C100 119.954 1.50 +RUL C100 C102 C108 119.623 1.50 +RUL C100 C102 N16 119.233 1.50 +RUL C108 C102 N16 121.144 1.50 +RUL C103 N24 C107 117.185 1.50 +RUL N24 C103 C104 124.071 1.50 +RUL N24 C103 H70 117.760 1.50 +RUL C104 C103 H70 118.169 1.50 +RUL C103 C104 C105 118.678 1.50 +RUL C103 C104 H71 120.472 1.50 +RUL C105 C104 H71 120.851 1.50 +RUL C104 C105 C106 119.240 1.50 +RUL C104 C105 H72 120.391 1.50 +RUL C106 C105 H72 120.369 1.50 +RUL C107 C106 C105 118.239 1.50 +RUL C107 C106 C108 120.424 1.50 +RUL C105 C106 C108 121.337 1.50 +RUL N24 C107 C101 117.460 1.50 +RUL N24 C107 C106 122.586 1.50 +RUL C101 C107 C106 119.954 1.50 +RUL C106 C108 C102 119.623 1.50 +RUL C106 C108 N18 119.233 1.50 +RUL C102 C108 N18 121.144 1.50 +RUL C109 N25 C113 117.421 1.50 +RUL C110 C109 N25 123.665 1.50 +RUL C110 C109 H73 118.470 1.50 +RUL N25 C109 H73 117.868 1.86 +RUL C109 C110 C111 118.494 1.50 +RUL C109 C110 H74 120.683 1.50 +RUL C111 C110 H74 120.818 1.50 +RUL C110 C111 C112 119.277 1.50 +RUL C110 C111 H75 120.455 1.50 +RUL C112 C111 H75 120.268 1.50 +RUL C111 C112 C113 119.060 1.50 +RUL C111 C112 H76 120.573 1.50 +RUL C113 C112 H76 120.367 1.50 +RUL N25 C113 C112 122.085 1.50 +RUL N25 C113 C118 116.581 1.50 +RUL C112 C113 C118 121.334 1.50 +RUL C118 N26 C114 117.421 1.50 +RUL N26 C114 C115 123.665 1.50 +RUL N26 C114 H77 117.868 1.86 +RUL C115 C114 H77 118.470 1.50 +RUL C114 C115 C116 118.494 1.50 +RUL C114 C115 H78 120.683 1.50 +RUL C116 C115 H78 120.818 1.50 +RUL C117 C116 C115 119.277 1.50 +RUL C117 C116 H79 120.268 1.50 +RUL C115 C116 H79 120.455 1.50 +RUL C118 C117 C116 119.060 1.50 +RUL C118 C117 H80 120.367 1.50 +RUL C116 C117 H80 120.573 1.50 +RUL C113 C118 N26 116.581 1.50 +RUL C113 C118 C117 121.334 1.50 +RUL N26 C118 C117 122.085 1.50 +RUL C123 N27 C119 117.421 1.50 +RUL C120 C119 N27 123.665 1.50 +RUL C120 C119 H81 118.470 1.50 +RUL N27 C119 H81 117.868 1.86 +RUL C121 C120 C119 118.494 1.50 +RUL C121 C120 H82 120.818 1.50 +RUL C119 C120 H82 120.683 1.50 +RUL C122 C121 C120 119.277 1.50 +RUL C122 C121 H83 120.268 1.50 +RUL C120 C121 H83 120.455 1.50 +RUL C121 C122 C123 119.060 1.50 +RUL C121 C122 H84 120.573 1.50 +RUL C123 C122 H84 120.367 1.50 +RUL C122 C123 C128 121.334 1.50 +RUL C122 C123 N27 122.085 1.50 +RUL C128 C123 N27 116.581 1.50 +RUL C128 N28 C124 117.421 1.50 +RUL C125 C124 N28 123.665 1.50 +RUL C125 C124 H85 118.470 1.50 +RUL N28 C124 H85 117.868 1.86 +RUL C126 C125 C124 118.494 1.50 +RUL C126 C125 H86 120.818 1.50 +RUL C124 C125 H86 120.683 1.50 +RUL C127 C126 C125 119.277 1.50 +RUL C127 C126 H87 120.268 1.50 +RUL C125 C126 H87 120.455 1.50 +RUL C126 C127 C128 119.060 1.50 +RUL C126 C127 H88 120.573 1.50 +RUL C128 C127 H88 120.367 1.50 +RUL C127 C128 C123 121.334 1.50 +RUL C127 C128 N28 122.085 1.50 +RUL C123 C128 N28 116.581 1.50 +RUL N19 RU3 N15 180.0 3.12 +RUL N19 RU3 N17 90.0 2.69 +RUL N19 RU3 N20 90.0 2.69 +RUL N19 RU3 N21 90.0 2.69 +RUL N19 RU3 N22 90.0 2.69 +RUL N15 RU3 N17 90.0 2.69 +RUL N15 RU3 N20 90.0 2.69 +RUL N15 RU3 N21 90.0 2.69 +RUL N15 RU3 N22 90.0 2.69 +RUL N17 RU3 N20 90.0 2.69 +RUL N17 RU3 N21 90.0 2.69 +RUL N17 RU3 N22 180.0 3.12 +RUL N20 RU3 N21 180.0 3.12 +RUL N20 RU3 N22 90.0 2.69 +RUL N21 RU3 N22 90.0 2.69 +RUL N27 RU4 N25 90.0 2.69 +RUL N27 RU4 N28 90.0 2.69 +RUL N27 RU4 N26 90.0 2.69 +RUL N27 RU4 N23 180.0 3.12 +RUL N27 RU4 N24 90.0 2.69 +RUL N25 RU4 N28 90.0 2.69 +RUL N25 RU4 N26 90.0 2.69 +RUL N25 RU4 N23 90.0 2.69 +RUL N25 RU4 N24 180.0 3.12 +RUL N28 RU4 N26 180.0 3.12 +RUL N28 RU4 N23 90.0 2.69 +RUL N28 RU4 N24 90.0 2.69 +RUL N26 RU4 N23 90.0 2.69 +RUL N26 RU4 N24 90.0 2.69 +RUL N23 RU4 N24 90.0 2.69 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +RUL const_0 C66 C65 N15 C69 0.000 0.0 1 +RUL const_1 C68 C69 N15 C65 0.000 0.0 1 +RUL const_2 C71 C72 C73 C74 0.000 0.0 1 +RUL const_3 C72 C73 C74 C76 180.000 0.0 1 +RUL const_4 C76 C74 C75 C69 0.000 0.0 1 +RUL const_5 C73 C74 C76 N18 0.000 0.0 1 +RUL const_6 C70 C76 N18 C108 0.000 0.0 1 +RUL const_7 C106 C108 N18 C76 180.000 0.0 1 +RUL const_8 C78 C77 N19 C81 0.000 0.0 1 +RUL const_9 C86 C81 N19 C77 180.000 0.0 1 +RUL const_10 N19 C77 C78 C79 0.000 0.0 1 +RUL const_11 C77 C78 C79 C80 0.000 0.0 1 +RUL const_12 C78 C79 C80 C81 0.000 0.0 1 +RUL const_13 N15 C65 C66 C67 0.000 0.0 1 +RUL const_14 C79 C80 C81 C86 180.000 0.0 1 +RUL sp2_sp2_1 C80 C81 C86 C85 180.000 5.0 2 +RUL const_15 C83 C82 N20 C86 0.000 0.0 1 +RUL const_16 C85 C86 N20 C82 0.000 0.0 1 +RUL const_17 N20 C82 C83 C84 0.000 0.0 1 +RUL const_18 C82 C83 C84 C85 0.000 0.0 1 +RUL const_19 C83 C84 C85 C86 0.000 0.0 1 +RUL const_20 C84 C85 C86 N20 0.000 0.0 1 +RUL const_21 C88 C87 N21 C91 0.000 0.0 1 +RUL const_22 C96 C91 N21 C87 180.000 0.0 1 +RUL const_23 N21 C87 C88 C89 0.000 0.0 1 +RUL const_24 C65 C66 C67 C68 0.000 0.0 1 +RUL const_25 C87 C88 C89 C90 0.000 0.0 1 +RUL const_26 C88 C89 C90 C91 0.000 0.0 1 +RUL const_27 C89 C90 C91 N21 0.000 0.0 1 +RUL sp2_sp2_2 N21 C91 C96 N22 180.000 5.0 2 +RUL const_28 C93 C92 N22 C96 0.000 0.0 1 +RUL const_29 C91 C96 N22 C92 180.000 0.0 1 +RUL const_30 N22 C92 C93 C94 0.000 0.0 1 +RUL const_31 C92 C93 C94 C95 0.000 0.0 1 +RUL const_32 C93 C94 C95 C96 0.000 0.0 1 +RUL const_33 C94 C95 C96 N22 0.000 0.0 1 +RUL const_34 C66 C67 C68 C70 180.000 0.0 1 +RUL const_35 C98 C97 N23 C101 0.000 0.0 1 +RUL const_36 C107 C101 N23 C97 180.000 0.0 1 +RUL const_37 N23 C97 C98 C99 0.000 0.0 1 +RUL const_38 C97 C98 C99 C100 0.000 0.0 1 +RUL const_39 C101 C100 C99 C98 0.000 0.0 1 +RUL const_40 C99 C100 C101 N23 0.000 0.0 1 +RUL const_41 C101 C100 C102 C108 0.000 0.0 1 +RUL const_42 N23 C101 C107 N24 0.000 0.0 1 +RUL const_43 C100 C102 C108 C106 0.000 0.0 1 +RUL const_44 C104 C103 N24 C107 0.000 0.0 1 +RUL const_45 C101 C107 N24 C103 180.000 0.0 1 +RUL const_46 N24 C103 C104 C105 0.000 0.0 1 +RUL const_47 C103 C104 C105 C106 0.000 0.0 1 +RUL const_48 C70 C68 C69 C75 0.000 0.0 1 +RUL const_49 C67 C68 C70 N16 0.000 0.0 1 +RUL const_50 C104 C105 C106 C107 0.000 0.0 1 +RUL const_51 C105 C106 C107 N24 0.000 0.0 1 +RUL const_52 C107 C106 C108 C102 0.000 0.0 1 +RUL const_53 C110 C109 N25 C113 0.000 0.0 1 +RUL const_54 C112 C113 N25 C109 0.000 0.0 1 +RUL const_55 N25 C109 C110 C111 0.000 0.0 1 +RUL const_56 C109 C110 C111 C112 0.000 0.0 1 +RUL const_57 C110 C111 C112 C113 0.000 0.0 1 +RUL const_58 C111 C112 C113 N25 0.000 0.0 1 +RUL sp2_sp2_3 N25 C113 C118 N26 180.000 5.0 2 +RUL const_59 C68 C69 C75 C74 0.000 0.0 1 +RUL const_60 C115 C114 N26 C118 0.000 0.0 1 +RUL const_61 C113 C118 N26 C114 180.000 0.0 1 +RUL const_62 N26 C114 C115 C116 0.000 0.0 1 +RUL const_63 C114 C115 C116 C117 0.000 0.0 1 +RUL const_64 C115 C116 C117 C118 0.000 0.0 1 +RUL const_65 C116 C117 C118 C113 180.000 0.0 1 +RUL const_66 C120 C119 N27 C123 0.000 0.0 1 +RUL const_67 C122 C123 N27 C119 0.000 0.0 1 +RUL const_68 N27 C119 C120 C121 0.000 0.0 1 +RUL const_69 C119 C120 C121 C122 0.000 0.0 1 +RUL const_70 C120 C121 C122 C123 0.000 0.0 1 +RUL const_71 N16 C70 C76 N18 0.000 0.0 1 +RUL const_72 C76 C70 N16 C102 0.000 0.0 1 +RUL const_73 C121 C122 C123 C128 180.000 0.0 1 +RUL sp2_sp2_4 C122 C123 C128 C127 180.000 5.0 2 +RUL const_74 C125 C124 N28 C128 0.000 0.0 1 +RUL const_75 C127 C128 N28 C124 0.000 0.0 1 +RUL const_76 N28 C124 C125 C126 0.000 0.0 1 +RUL const_77 C124 C125 C126 C127 0.000 0.0 1 +RUL const_78 C125 C126 C127 C128 0.000 0.0 1 +RUL const_79 C126 C127 C128 C123 180.000 0.0 1 +RUL const_80 C100 C102 N16 C70 180.000 0.0 1 +RUL const_81 C74 C75 N17 C71 0.000 0.0 1 +RUL const_82 C72 C71 N17 C75 0.000 0.0 1 +RUL const_83 N17 C71 C72 C73 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +RUL plan-16 RU4 0.060 +RUL plan-16 N27 0.060 +RUL plan-16 C123 0.060 +RUL plan-16 C119 0.060 +RUL plan-17 RU4 0.060 +RUL plan-17 N28 0.060 +RUL plan-17 C128 0.060 +RUL plan-17 C124 0.060 +RUL plan-18 RU4 0.060 +RUL plan-18 N25 0.060 +RUL plan-18 C109 0.060 +RUL plan-18 C113 0.060 +RUL plan-19 RU4 0.060 +RUL plan-19 N24 0.060 +RUL plan-19 C103 0.060 +RUL plan-19 C107 0.060 +RUL plan-20 RU4 0.060 +RUL plan-20 N26 0.060 +RUL plan-20 C118 0.060 +RUL plan-20 C114 0.060 +RUL plan-21 RU4 0.060 +RUL plan-21 N23 0.060 +RUL plan-21 C97 0.060 +RUL plan-21 C101 0.060 +RUL plan-22 RU3 0.060 +RUL plan-22 N17 0.060 +RUL plan-22 C75 0.060 +RUL plan-22 C71 0.060 +RUL plan-23 RU3 0.060 +RUL plan-23 N15 0.060 +RUL plan-23 C69 0.060 +RUL plan-23 C65 0.060 +RUL plan-24 RU3 0.060 +RUL plan-24 N20 0.060 +RUL plan-24 C82 0.060 +RUL plan-24 C86 0.060 +RUL plan-25 RU3 0.060 +RUL plan-25 N21 0.060 +RUL plan-25 C87 0.060 +RUL plan-25 C91 0.060 +RUL plan-26 RU3 0.060 +RUL plan-26 N19 0.060 +RUL plan-26 C81 0.060 +RUL plan-26 C77 0.060 +RUL plan-27 RU3 0.060 +RUL plan-27 N22 0.060 +RUL plan-27 C92 0.060 +RUL plan-27 C96 0.060 +RUL plan-1 C65 0.020 +RUL plan-1 C66 0.020 +RUL plan-1 C67 0.020 +RUL plan-1 C68 0.020 +RUL plan-1 C69 0.020 +RUL plan-1 C70 0.020 +RUL plan-1 C75 0.020 +RUL plan-1 H45 0.020 +RUL plan-1 H46 0.020 +RUL plan-1 H47 0.020 +RUL plan-1 N15 0.020 +RUL plan-2 C69 0.020 +RUL plan-2 C71 0.020 +RUL plan-2 C72 0.020 +RUL plan-2 C73 0.020 +RUL plan-2 C74 0.020 +RUL plan-2 C75 0.020 +RUL plan-2 C76 0.020 +RUL plan-2 H48 0.020 +RUL plan-2 H49 0.020 +RUL plan-2 H50 0.020 +RUL plan-2 N17 0.020 +RUL plan-3 C67 0.020 +RUL plan-3 C68 0.020 +RUL plan-3 C69 0.020 +RUL plan-3 C70 0.020 +RUL plan-3 C73 0.020 +RUL plan-3 C74 0.020 +RUL plan-3 C75 0.020 +RUL plan-3 C76 0.020 +RUL plan-3 N15 0.020 +RUL plan-3 N16 0.020 +RUL plan-3 N17 0.020 +RUL plan-3 N18 0.020 +RUL plan-4 C100 0.020 +RUL plan-4 C102 0.020 +RUL plan-4 C106 0.020 +RUL plan-4 C108 0.020 +RUL plan-4 C68 0.020 +RUL plan-4 C70 0.020 +RUL plan-4 C74 0.020 +RUL plan-4 C76 0.020 +RUL plan-4 N16 0.020 +RUL plan-4 N18 0.020 +RUL plan-5 C77 0.020 +RUL plan-5 C78 0.020 +RUL plan-5 C79 0.020 +RUL plan-5 C80 0.020 +RUL plan-5 C81 0.020 +RUL plan-5 C86 0.020 +RUL plan-5 H51 0.020 +RUL plan-5 H52 0.020 +RUL plan-5 H53 0.020 +RUL plan-5 H54 0.020 +RUL plan-5 N19 0.020 +RUL plan-6 C81 0.020 +RUL plan-6 C82 0.020 +RUL plan-6 C83 0.020 +RUL plan-6 C84 0.020 +RUL plan-6 C85 0.020 +RUL plan-6 C86 0.020 +RUL plan-6 H55 0.020 +RUL plan-6 H56 0.020 +RUL plan-6 H57 0.020 +RUL plan-6 H58 0.020 +RUL plan-6 N20 0.020 +RUL plan-7 C87 0.020 +RUL plan-7 C88 0.020 +RUL plan-7 C89 0.020 +RUL plan-7 C90 0.020 +RUL plan-7 C91 0.020 +RUL plan-7 C96 0.020 +RUL plan-7 H59 0.020 +RUL plan-7 H60 0.020 +RUL plan-7 H61 0.020 +RUL plan-7 H62 0.020 +RUL plan-7 N21 0.020 +RUL plan-8 C91 0.020 +RUL plan-8 C92 0.020 +RUL plan-8 C93 0.020 +RUL plan-8 C94 0.020 +RUL plan-8 C95 0.020 +RUL plan-8 C96 0.020 +RUL plan-8 H63 0.020 +RUL plan-8 H64 0.020 +RUL plan-8 H65 0.020 +RUL plan-8 H66 0.020 +RUL plan-8 N22 0.020 +RUL plan-9 C100 0.020 +RUL plan-9 C101 0.020 +RUL plan-9 C102 0.020 +RUL plan-9 C107 0.020 +RUL plan-9 C97 0.020 +RUL plan-9 C98 0.020 +RUL plan-9 C99 0.020 +RUL plan-9 H67 0.020 +RUL plan-9 H68 0.020 +RUL plan-9 H69 0.020 +RUL plan-9 N23 0.020 +RUL plan-10 C100 0.020 +RUL plan-10 C101 0.020 +RUL plan-10 C102 0.020 +RUL plan-10 C105 0.020 +RUL plan-10 C106 0.020 +RUL plan-10 C107 0.020 +RUL plan-10 C108 0.020 +RUL plan-10 C99 0.020 +RUL plan-10 N16 0.020 +RUL plan-10 N18 0.020 +RUL plan-10 N23 0.020 +RUL plan-10 N24 0.020 +RUL plan-11 C101 0.020 +RUL plan-11 C103 0.020 +RUL plan-11 C104 0.020 +RUL plan-11 C105 0.020 +RUL plan-11 C106 0.020 +RUL plan-11 C107 0.020 +RUL plan-11 C108 0.020 +RUL plan-11 H70 0.020 +RUL plan-11 H71 0.020 +RUL plan-11 H72 0.020 +RUL plan-11 N24 0.020 +RUL plan-12 C109 0.020 +RUL plan-12 C110 0.020 +RUL plan-12 C111 0.020 +RUL plan-12 C112 0.020 +RUL plan-12 C113 0.020 +RUL plan-12 C118 0.020 +RUL plan-12 H73 0.020 +RUL plan-12 H74 0.020 +RUL plan-12 H75 0.020 +RUL plan-12 H76 0.020 +RUL plan-12 N25 0.020 +RUL plan-13 C113 0.020 +RUL plan-13 C114 0.020 +RUL plan-13 C115 0.020 +RUL plan-13 C116 0.020 +RUL plan-13 C117 0.020 +RUL plan-13 C118 0.020 +RUL plan-13 H77 0.020 +RUL plan-13 H78 0.020 +RUL plan-13 H79 0.020 +RUL plan-13 H80 0.020 +RUL plan-13 N26 0.020 +RUL plan-14 C119 0.020 +RUL plan-14 C120 0.020 +RUL plan-14 C121 0.020 +RUL plan-14 C122 0.020 +RUL plan-14 C123 0.020 +RUL plan-14 C128 0.020 +RUL plan-14 H81 0.020 +RUL plan-14 H82 0.020 +RUL plan-14 H83 0.020 +RUL plan-14 H84 0.020 +RUL plan-14 N27 0.020 +RUL plan-15 C123 0.020 +RUL plan-15 C124 0.020 +RUL plan-15 C125 0.020 +RUL plan-15 C126 0.020 +RUL plan-15 C127 0.020 +RUL plan-15 C128 0.020 +RUL plan-15 H85 0.020 +RUL plan-15 H86 0.020 +RUL plan-15 H87 0.020 +RUL plan-15 H88 0.020 +RUL plan-15 N28 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RUL ring-1 N15 YES +RUL ring-1 C65 YES +RUL ring-1 C66 YES +RUL ring-1 C67 YES +RUL ring-1 C68 YES +RUL ring-1 C69 YES +RUL ring-2 N17 YES +RUL ring-2 C71 YES +RUL ring-2 C72 YES +RUL ring-2 C73 YES +RUL ring-2 C74 YES +RUL ring-2 C75 YES +RUL ring-3 C68 YES +RUL ring-3 C69 YES +RUL ring-3 C70 YES +RUL ring-3 C74 YES +RUL ring-3 C75 YES +RUL ring-3 C76 YES +RUL ring-4 C70 YES +RUL ring-4 N16 YES +RUL ring-4 C76 YES +RUL ring-4 N18 YES +RUL ring-4 C102 YES +RUL ring-4 C108 YES +RUL ring-5 N19 YES +RUL ring-5 C77 YES +RUL ring-5 C78 YES +RUL ring-5 C79 YES +RUL ring-5 C80 YES +RUL ring-5 C81 YES +RUL ring-6 N20 YES +RUL ring-6 C82 YES +RUL ring-6 C83 YES +RUL ring-6 C84 YES +RUL ring-6 C85 YES +RUL ring-6 C86 YES +RUL ring-7 N21 YES +RUL ring-7 C87 YES +RUL ring-7 C88 YES +RUL ring-7 C89 YES +RUL ring-7 C90 YES +RUL ring-7 C91 YES +RUL ring-8 N22 YES +RUL ring-8 C92 YES +RUL ring-8 C93 YES +RUL ring-8 C94 YES +RUL ring-8 C95 YES +RUL ring-8 C96 YES +RUL ring-9 N23 YES +RUL ring-9 C97 YES +RUL ring-9 C98 YES +RUL ring-9 C99 YES +RUL ring-9 C100 YES +RUL ring-9 C101 YES +RUL ring-10 C100 YES +RUL ring-10 C101 YES +RUL ring-10 C102 YES +RUL ring-10 C106 YES +RUL ring-10 C107 YES +RUL ring-10 C108 YES +RUL ring-11 N24 YES +RUL ring-11 C103 YES +RUL ring-11 C104 YES +RUL ring-11 C105 YES +RUL ring-11 C106 YES +RUL ring-11 C107 YES +RUL ring-12 N25 YES +RUL ring-12 C109 YES +RUL ring-12 C110 YES +RUL ring-12 C111 YES +RUL ring-12 C112 YES +RUL ring-12 C113 YES +RUL ring-13 N26 YES +RUL ring-13 C114 YES +RUL ring-13 C115 YES +RUL ring-13 C116 YES +RUL ring-13 C117 YES +RUL ring-13 C118 YES +RUL ring-14 N27 YES +RUL ring-14 C119 YES +RUL ring-14 C120 YES +RUL ring-14 C121 YES +RUL ring-14 C122 YES +RUL ring-14 C123 YES +RUL ring-15 N28 YES +RUL ring-15 C124 YES +RUL ring-15 C125 YES +RUL ring-15 C126 YES +RUL ring-15 C127 YES +RUL ring-15 C128 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RUL acedrg 311 'dictionary generator' +RUL 'acedrg_database' 12 'data source' +RUL rdkit 2019.09.1 'Chemoinformatics tool' +RUL servalcat 0.4.93 'optimization tool' +RUL metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RUO.cif b/r/RUO.cif index 25edf5047..c4bd99ebe 100644 --- a/r/RUO.cif +++ b/r/RUO.cif @@ -7,33 +7,23 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RUO RUO 'oxo-centered triruthenium cluster ' NON-POLYMER 4 4 . +RUO RUO "oxo-centered triruthenium cluster" NON-POLYMER 1 0 . data_comp_RUO loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RUO RU3 RU RU 0.000 -34.248 -29.427 -15.458 -RUO O1 O O 0.000 -35.047 -28.792 -13.834 -RUO RU1 RU RU 0.000 -34.713 -29.718 -12.212 -RUO RU2 RU RU 0.000 -36.167 -27.245 -13.825 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -RUO RU3 n/a O1 START -RUO O1 RU3 RU2 . -RUO RU1 O1 . . -RUO RU2 O1 . END +RUO O1 O1 O O -2.00 -36.091 -2.366 -20.920 +RUO RU1 RU1 RU RU 0.00 -36.918 -1.038 -19.489 +RUO RU2 RU2 RU RU 0.00 -35.198 -1.690 -22.720 +RUO RU3 RU3 RU RU 0.00 -35.265 -4.217 -20.297 loop_ _chem_comp_bond.comp_id @@ -44,17 +34,17 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RUO RU1 O1 metal 1.881 0.020 1.881 0.020 -RUO RU2 O1 metal 1.881 0.020 1.881 0.020 -RUO O1 RU3 metal 1.881 0.020 1.881 0.020 +RUO O1 RU1 SING 2.12 0.2 2.12 0.2 +RUO O1 RU2 SING 2.12 0.2 2.12 0.2 +RUO O1 RU3 SING 2.12 0.2 2.12 0.2 loop_ -_chem_comp_angle.comp_id -_chem_comp_angle.atom_id_1 -_chem_comp_angle.atom_id_2 -_chem_comp_angle.atom_id_3 -_chem_comp_angle.value_angle -_chem_comp_angle.value_angle_esd -RUO RU3 O1 RU1 120.000 3.000 -RUO RU3 O1 RU2 120.000 3.000 -RUO RU1 O1 RU2 120.000 3.000 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RUO acedrg 311 'dictionary generator' +RUO 'acedrg_database' 12 'data source' +RUO rdkit 2019.09.1 'Chemoinformatics tool' +RUO metalCoord 0.1.63 'metal coordination analysis' +RUO servalcat 0.4.93 'optimization tool' diff --git a/r/RUQ.cif b/r/RUQ.cif new file mode 100644 index 000000000..dd4a4df8c --- /dev/null +++ b/r/RUQ.cif @@ -0,0 +1,76 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RUQ RUQ (dicuprio-$l^{3}-sulfanyl)-sulfanyl-copper NON-POLYMER 3 2 . + +data_comp_RUQ +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RUQ CU2 CU2 CU CU 2.00 20.077 29.396 21.111 +RUQ CU3 CU3 CU CU 2.00 17.835 29.569 18.267 +RUQ CU4 CU4 CU CU 3.00 16.562 28.534 21.518 +RUQ S1 S1 S S -2 18.009 29.876 20.459 +RUQ S2 S2 S S1 -1 14.494 29.181 22.085 +RUQ H1 H1 H HSH1 0 13.673 28.497 21.486 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RUQ S1 S +RUQ S2 S(H) +RUQ H1 H(S) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RUQ S1 CU2 SINGLE n 2.22 0.08 2.22 0.08 +RUQ S1 CU3 SINGLE n 2.22 0.08 2.22 0.08 +RUQ S1 CU4 SINGLE n 2.24 0.04 2.24 0.04 +RUQ S2 CU4 SINGLE n 2.24 0.04 2.24 0.04 +RUQ S2 H1 SINGLE n 1.338 0.0100 1.225 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RUQ CU2 S1 CU3 109.47 5.0 +RUQ CU2 S1 CU4 109.47 5.0 +RUQ CU3 S1 CU4 109.47 5.0 +RUQ CU4 S2 H1 109.47 5.0 +RUQ S1 CU4 S2 122.87 9.23 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RUQ acedrg 311 'dictionary generator' +RUQ 'acedrg_database' 12 'data source' +RUQ rdkit 2019.09.1 'Chemoinformatics tool' +RUQ servalcat 0.4.93 'optimization tool' +RUQ metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RUR.cif b/r/RUR.cif index e8b33e080..5125c59ca 100644 --- a/r/RUR.cif +++ b/r/RUR.cif @@ -7,95 +7,96 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RUR RUR '"[3,3'-(7,12-diethyl-3,8,13,17-tetra' NON-POLYMER 77 43 . +RUR RUR . NON-POLYMER 76 42 . data_comp_RUR loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RUR O2D O OC -0.500 0.000 0.000 0.000 -RUR CGD C C 0.000 0.730 -0.460 0.906 -RUR O1D O OC -0.500 0.579 -0.141 2.106 -RUR CBD C CH2 0.000 1.816 -1.414 0.525 -RUR HBD H H 0.000 2.100 -1.258 -0.518 -RUR HBDA H H 0.000 1.473 -2.442 0.658 -RUR CAD C CH2 0.000 2.998 -1.162 1.408 -RUR HAD H H 0.000 2.631 -1.159 2.437 -RUR HADA H H 0.000 3.377 -0.169 1.156 -RUR C3D C CR5 0.000 4.123 -2.191 1.268 -RUR C2D C CR5 0.000 4.186 -3.602 1.865 -RUR CMD C CH3 0.000 3.128 -4.290 2.705 -RUR HMDB H H 0.000 2.815 -5.180 2.223 -RUR HMDA H H 0.000 3.529 -4.528 3.656 -RUR HMD H H 0.000 2.296 -3.645 2.826 -RUR C4D C CR5 0.000 5.375 -2.006 0.573 -RUR CHA C C1 0.000 5.856 -0.913 -0.140 -RUR HHA H H 0.000 5.106 -0.158 -0.306 -RUR ND N NR5 0.000 6.003 -3.186 0.759 -RUR C1D C CR5 0.000 5.454 -4.173 1.493 -RUR CHD C C1 0.000 6.000 -5.423 1.778 -RUR HHD H H 0.000 5.282 -6.115 2.184 -RUR RU RU RU 0.000 8.145 -3.400 0.087 -RUR NB N NR5 0.000 10.217 -3.628 -0.783 -RUR C4B C CR5 0.000 10.963 -4.666 -0.437 -RUR C3B C CR5 0.000 12.188 -4.417 -1.111 -RUR CAB C CH2 0.000 13.362 -5.368 -1.006 -RUR HAB H H 0.000 13.266 -6.003 -1.889 -RUR H33 H H 0.000 13.147 -5.956 -0.112 -RUR CBB C CH3 0.000 14.580 -4.896 -0.937 -RUR H34 H H 0.000 14.744 -4.343 -1.808 -RUR HBBA H H 0.000 14.627 -4.297 -0.083 -RUR HBB H H 0.000 15.223 -5.716 -0.871 -RUR C2B C CR5 0.000 12.097 -3.276 -1.795 -RUR CMB C CH3 0.000 13.148 -2.633 -2.683 -RUR HMBB H H 0.000 12.786 -2.574 -3.677 -RUR HMBA H H 0.000 13.364 -1.657 -2.329 -RUR HMB H H 0.000 14.033 -3.216 -2.666 -RUR C1B C CR5 0.000 10.783 -2.742 -1.594 -RUR CHB C C1 0.000 10.190 -1.581 -2.063 -RUR HHB H H 0.000 10.656 -1.151 -2.934 -RUR NC N NR5 0.000 8.300 -5.457 1.006 -RUR C4C C CR5 0.000 7.273 -5.969 1.649 -RUR C3C C CR5 0.000 7.843 -7.182 2.144 -RUR CAC C CH2 0.000 7.045 -8.174 2.967 -RUR HAC H H 0.000 7.302 -9.139 2.527 -RUR H35 H H 0.000 6.007 -7.931 2.729 -RUR CBC C CH3 0.000 7.194 -8.231 4.266 -RUR H36 H H 0.000 8.195 -8.463 4.449 -RUR HBCA H H 0.000 6.938 -7.291 4.644 -RUR HBC H H 0.000 6.552 -8.977 4.614 -RUR C2C C CR5 0.000 9.118 -7.278 1.765 -RUR CMC C CH3 0.000 10.074 -8.422 2.074 -RUR HMCB H H 0.000 9.529 -9.326 2.169 -RUR HMCA H H 0.000 10.779 -8.519 1.288 -RUR HMC H H 0.000 10.586 -8.224 2.981 -RUR C1C C CR5 0.000 9.451 -6.116 0.997 -RUR CHC C C1 0.000 10.618 -5.723 0.384 -RUR HHC H H 0.000 11.444 -6.383 0.588 -RUR NA N NT 0.000 7.990 -1.466 -1.111 -RUR C1A C CR5 0.000 7.083 -0.582 -0.683 -RUR C4A C CR5 0.000 9.093 -0.890 -1.588 -RUR C3A C CR5 0.000 8.835 0.528 -1.489 -RUR CMA C CH3 0.000 9.811 1.598 -1.930 -RUR HMAB H H 0.000 9.371 2.189 -2.692 -RUR HMAA H H 0.000 10.058 2.215 -1.105 -RUR HMA H H 0.000 10.692 1.142 -2.304 -RUR C2A C CR5 0.000 7.624 0.722 -0.968 -RUR CAA C CH2 0.000 6.937 2.058 -0.642 -RUR HAA H H 0.000 7.702 2.829 -0.755 -RUR HAAA H H 0.000 6.634 1.998 0.405 -RUR CBA C CH2 0.000 5.734 2.409 -1.498 -RUR HBA H H 0.000 5.067 3.057 -0.925 -RUR HBAA H H 0.000 5.207 1.490 -1.763 -RUR CGA C C 0.000 6.164 3.110 -2.738 -RUR O1A O OC -0.500 7.243 3.743 -2.767 -RUR O2A O OC -0.500 5.458 3.069 -3.769 +RUR RU RU RU RU 2.00 -0.617 -23.191 -4.113 +RUR CHA CHA C C1 0 -0.448 -20.240 -5.813 +RUR CHB CHB C C1 0 -2.238 -24.622 -6.759 +RUR CHC CHC C C1 0 -0.783 -26.142 -2.412 +RUR CHD CHD C C1 0 1.004 -21.757 -1.469 +RUR C1A C1A C CR5 0 -1.078 -21.283 -6.517 +RUR C2A C2A C CR5 0 -1.618 -21.238 -7.789 +RUR C3A C3A C CR5 0 -2.127 -22.479 -8.058 +RUR C4A C4A C CR5 0 -1.894 -23.269 -6.955 +RUR CMA CMA C CH3 0 -2.817 -22.877 -9.338 +RUR CAA CAA C CH2 0 -1.647 -20.037 -8.702 +RUR CBA CBA C CH2 0 -2.852 -19.116 -8.520 +RUR CGA CGA C C 0 -3.904 -19.189 -9.624 +RUR O1A O1A O O 0 -3.717 -18.511 -10.656 +RUR O2A O2A O OC -1 -4.897 -19.923 -9.440 +RUR C1B C1B C CR5 0 -2.019 -25.489 -5.670 +RUR C2B C2B C CR5 0 -2.376 -26.813 -5.559 +RUR C3B C3B C CR5 0 -1.971 -27.243 -4.323 +RUR C4B C4B C CR5 0 -1.360 -26.172 -3.696 +RUR CMB CMB C CH3 0 -3.090 -27.647 -6.592 +RUR CAB CAB C CH2 0 -2.145 -28.629 -3.755 +RUR CBB CBB C CH3 0 -0.940 -29.524 -4.009 +RUR C1C C1C C CR5 0 -0.146 -25.101 -1.707 +RUR C2C C2C C CR5 0 0.401 -25.145 -0.446 +RUR C3C C3C C CR5 0 0.902 -23.900 -0.174 +RUR C4C C4C C CR5 0 0.661 -23.110 -1.284 +RUR CMC CMC C CH3 0 0.438 -26.332 0.483 +RUR CAC CAC C CH2 0 1.597 -23.469 1.093 +RUR CBC CBC C CH3 0 3.111 -23.609 1.009 +RUR C1D C1D C CR5 0 0.794 -20.888 -2.557 +RUR C2D C2D C CR5 0 1.157 -19.565 -2.676 +RUR C3D C3D C CR5 0 0.745 -19.136 -3.908 +RUR C4D C4D C CR5 0 0.133 -20.208 -4.532 +RUR CMD CMD C CH3 0 1.866 -18.719 -1.648 +RUR CAD CAD C CH2 0 0.914 -17.751 -4.481 +RUR CBD CBD C CH2 0 -0.270 -16.822 -4.223 +RUR CGD CGD C C 0 0.039 -15.336 -4.383 +RUR O1D O1D O O 0 0.552 -14.737 -3.414 +RUR O2D O2D O OC -1 -0.237 -14.794 -5.473 +RUR NA NA N NRD5 -1 -1.251 -22.530 -6.013 +RUR NB NB N NRD5 1 -1.397 -25.101 -4.526 +RUR NC NC N NRD5 -1 0.018 -23.854 -2.217 +RUR ND ND N NRD5 1 0.168 -21.276 -3.699 +RUR HHA HHA H H 0 -0.423 -19.415 -6.275 +RUR HHB HHB H H 0 -2.713 -25.012 -7.477 +RUR HHC HHC H H 0 -0.834 -26.961 -1.943 +RUR HHD HHD H H 0 1.453 -21.368 -0.734 +RUR HMA HMA H H 0 -2.850 -23.843 -9.417 +RUR HMAA HMAA H H 0 -2.332 -22.523 -10.100 +RUR HMAB HMAB H H 0 -3.723 -22.525 -9.343 +RUR HAA HAA H H 0 -1.611 -20.331 -9.638 +RUR HAAA HAAA H H 0 -0.831 -19.508 -8.563 +RUR HBA HBA H H 0 -2.530 -18.187 -8.462 +RUR HBAA HBAA H H 0 -3.288 -19.328 -7.662 +RUR HMB HMB H H 0 -2.793 -28.569 -6.541 +RUR HMBA HMBA H H 0 -2.900 -27.310 -7.482 +RUR HMBB HMBB H H 0 -4.048 -27.610 -6.434 +RUR HAB HAB H H 0 -2.944 -29.052 -4.145 +RUR H33 H33 H H 0 -2.295 -28.566 -2.784 +RUR HBB HBB H H 0 -1.100 -30.406 -3.624 +RUR HBBA HBBA H H 0 -0.148 -29.131 -3.597 +RUR H34 H34 H H 0 -0.795 -29.612 -4.969 +RUR HMC HMC H H 0 1.242 -26.307 1.026 +RUR HMCA HMCA H H 0 0.438 -27.156 -0.029 +RUR HMCB HMCB H H 0 -0.341 -26.315 1.062 +RUR HAC HAC H H 0 1.269 -24.004 1.851 +RUR H35 H35 H H 0 1.375 -22.529 1.283 +RUR HBC HBC H H 0 3.513 -23.319 1.848 +RUR HBCA HBCA H H 0 3.450 -23.056 0.280 +RUR H36 H36 H H 0 3.344 -24.541 0.843 +RUR HMD HMD H H 0 2.532 -18.161 -2.080 +RUR HMDA HMDA H H 0 2.313 -19.283 -0.998 +RUR HMDB HMDB H H 0 1.221 -18.155 -1.192 +RUR HAD HAD H H 0 1.054 -17.815 -5.451 +RUR HADA HADA H H 0 1.725 -17.336 -4.118 +RUR HBD HBD H H 0 -0.600 -16.976 -3.308 +RUR HBDA HBDA H H 0 -0.998 -17.058 -4.843 loop_ _chem_comp_tree.comp_id @@ -103,185 +104,267 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -RUR O2D n/a CGD START -RUR CGD O2D CBD . -RUR O1D CGD . . -RUR CBD CGD CAD . -RUR HBD CBD . . -RUR HBDA CBD . . -RUR CAD CBD C3D . -RUR HAD CAD . . -RUR HADA CAD . . -RUR C3D CAD C4D . -RUR C2D C3D CMD . -RUR CMD C2D HMD . -RUR HMDB CMD . . -RUR HMDA CMD . . -RUR HMD CMD . . -RUR C4D C3D ND . -RUR CHA C4D HHA . -RUR HHA CHA . . -RUR ND C4D RU . -RUR C1D ND CHD . -RUR CHD C1D HHD . -RUR HHD CHD . . -RUR RU ND NA . -RUR NB RU C1B . -RUR C4B NB C3B . -RUR C3B C4B C2B . -RUR CAB C3B CBB . -RUR HAB CAB . . -RUR H33 CAB . . -RUR CBB CAB HBB . -RUR H34 CBB . . -RUR HBBA CBB . . -RUR HBB CBB . . -RUR C2B C3B CMB . -RUR CMB C2B HMB . -RUR HMBB CMB . . -RUR HMBA CMB . . -RUR HMB CMB . . -RUR C1B NB CHB . -RUR CHB C1B HHB . -RUR HHB CHB . . -RUR NC RU C1C . -RUR C4C NC C3C . -RUR C3C C4C C2C . -RUR CAC C3C CBC . -RUR HAC CAC . . -RUR H35 CAC . . -RUR CBC CAC HBC . -RUR H36 CBC . . -RUR HBCA CBC . . -RUR HBC CBC . . -RUR C2C C3C CMC . -RUR CMC C2C HMC . -RUR HMCB CMC . . -RUR HMCA CMC . . -RUR HMC CMC . . -RUR C1C NC CHC . -RUR CHC C1C HHC . -RUR HHC CHC . . -RUR NA RU C4A . -RUR C1A NA . . -RUR C4A NA C3A . -RUR C3A C4A C2A . -RUR CMA C3A HMA . -RUR HMAB CMA . . -RUR HMAA CMA . . -RUR HMA CMA . . -RUR C2A C3A CAA . -RUR CAA C2A CBA . -RUR HAA CAA . . -RUR HAAA CAA . . -RUR CBA CAA CGA . -RUR HBA CBA . . -RUR HBAA CBA . . -RUR CGA CBA O2A . -RUR O1A CGA . . -RUR O2A CGA . END -RUR CHA C1A . ADD -RUR CHB C4A . ADD -RUR CHC C4B . ADD -RUR CHD C4C . ADD -RUR C1A C2A . ADD -RUR C1B C2B . ADD -RUR C1C C2C . ADD -RUR C1D C2D . ADD +RUR O2D n/a CGD START +RUR CGD O2D CBD . +RUR O1D CGD . . +RUR CBD CGD CAD . +RUR HBD CBD . . +RUR HBDA CBD . . +RUR CAD CBD C3D . +RUR HAD CAD . . +RUR HADA CAD . . +RUR C3D CAD C4D . +RUR C2D C3D CMD . +RUR CMD C2D HMD . +RUR HMDB CMD . . +RUR HMDA CMD . . +RUR HMD CMD . . +RUR C4D C3D ND . +RUR CHA C4D HHA . +RUR HHA CHA . . +RUR ND C4D RU . +RUR C1D ND CHD . +RUR CHD C1D HHD . +RUR HHD CHD . . +RUR RU ND NA . +RUR NB RU C1B . +RUR C4B NB C3B . +RUR C3B C4B C2B . +RUR CAB C3B CBB . +RUR HAB CAB . . +RUR H33 CAB . . +RUR CBB CAB HBB . +RUR H34 CBB . . +RUR HBBA CBB . . +RUR HBB CBB . . +RUR C2B C3B CMB . +RUR CMB C2B HMB . +RUR HMBB CMB . . +RUR HMBA CMB . . +RUR HMB CMB . . +RUR C1B NB CHB . +RUR CHB C1B HHB . +RUR HHB CHB . . +RUR NC RU C1C . +RUR C4C NC C3C . +RUR C3C C4C C2C . +RUR CAC C3C CBC . +RUR HAC CAC . . +RUR H35 CAC . . +RUR CBC CAC HBC . +RUR H36 CBC . . +RUR HBCA CBC . . +RUR HBC CBC . . +RUR C2C C3C CMC . +RUR CMC C2C HMC . +RUR HMCB CMC . . +RUR HMCA CMC . . +RUR HMC CMC . . +RUR C1C NC CHC . +RUR CHC C1C HHC . +RUR HHC CHC . . +RUR NA RU C4A . +RUR C1A NA . . +RUR C4A NA C3A . +RUR C3A C4A C2A . +RUR CMA C3A HMA . +RUR HMAB CMA . . +RUR HMAA CMA . . +RUR HMA CMA . . +RUR C2A C3A CAA . +RUR CAA C2A CBA . +RUR HAA CAA . . +RUR HAAA CAA . . +RUR CBA CAA CGA . +RUR HBA CBA . . +RUR HBAA CBA . . +RUR CGA CBA O2A . +RUR O1A CGA . . +RUR O2A CGA . END +RUR CHA C1A . ADD +RUR CHB C4A . ADD +RUR CHC C4B . ADD +RUR CHD C4C . ADD +RUR C1A C2A . ADD +RUR C1B C2B . ADD +RUR C1C C2C . ADD +RUR C1D C2D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RUR CHA C(C[5a]C[5a]N[5a])2(H) +RUR CHB C(C[5a]C[5a]N[5a])2(H) +RUR CHC C(C[5a]C[5a]N[5a])2(H) +RUR CHD C(C[5a]C[5a]N[5a])2(H) +RUR C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +RUR C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +RUR C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +RUR C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +RUR CMA C(C[5a]C[5a]2)(H)3 +RUR CAA C(C[5a]C[5a]2)(CCHH)(H)2 +RUR CBA C(CC[5a]HH)(COO)(H)2 +RUR CGA C(CCHH)(O)2 +RUR O1A O(CCO) +RUR O2A O(CCO) +RUR C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +RUR C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +RUR C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +RUR C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +RUR CMB C(C[5a]C[5a]2)(H)3 +RUR CAB C(C[5a]C[5a]2)(CH3)(H)2 +RUR CBB C(CC[5a]HH)(H)3 +RUR C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +RUR C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +RUR C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +RUR C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +RUR CMC C(C[5a]C[5a]2)(H)3 +RUR CAC C(C[5a]C[5a]2)(CH3)(H)2 +RUR CBC C(CC[5a]HH)(H)3 +RUR C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +RUR C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +RUR C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +RUR C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +RUR CMD C(C[5a]C[5a]2)(H)3 +RUR CAD C(C[5a]C[5a]2)(CCHH)(H)2 +RUR CBD C(CC[5a]HH)(COO)(H)2 +RUR CGD C(CCHH)(O)2 +RUR O1D O(CCO) +RUR O2D O(CCO) +RUR NA N[5a](C[5a]C[5a]C)2{2|C<4>} +RUR NB N[5a](C[5a]C[5a]C)2{2|C<4>} +RUR NC N[5a](C[5a]C[5a]C)2{2|C<4>} +RUR ND N[5a](C[5a]C[5a]C)2{2|C<4>} +RUR HHA H(CC[5a]2) +RUR HHB H(CC[5a]2) +RUR HHC H(CC[5a]2) +RUR HHD H(CC[5a]2) +RUR HMA H(CC[5a]HH) +RUR HMAA H(CC[5a]HH) +RUR HMAB H(CC[5a]HH) +RUR HAA H(CC[5a]CH) +RUR HAAA H(CC[5a]CH) +RUR HBA H(CCCH) +RUR HBAA H(CCCH) +RUR HMB H(CC[5a]HH) +RUR HMBA H(CC[5a]HH) +RUR HMBB H(CC[5a]HH) +RUR HAB H(CC[5a]CH) +RUR H33 H(CC[5a]CH) +RUR HBB H(CCHH) +RUR HBBA H(CCHH) +RUR H34 H(CCHH) +RUR HMC H(CC[5a]HH) +RUR HMCA H(CC[5a]HH) +RUR HMCB H(CC[5a]HH) +RUR HAC H(CC[5a]CH) +RUR H35 H(CC[5a]CH) +RUR HBC H(CCHH) +RUR HBCA H(CCHH) +RUR H36 H(CCHH) +RUR HMD H(CC[5a]HH) +RUR HMDA H(CC[5a]HH) +RUR HMDB H(CC[5a]HH) +RUR HAD H(CC[5a]CH) +RUR HADA H(CC[5a]CH) +RUR HBD H(CCCH) +RUR HBDA H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RUR CHA C1A double 1.483 0.020 1.483 0.020 -RUR CHA C4D single 1.483 0.020 1.483 0.020 -RUR HHA CHA single 1.082 0.013 0.975 0.010 -RUR CHB C4A double 1.483 0.020 1.483 0.020 -RUR CHB C1B single 1.483 0.020 1.483 0.020 -RUR HHB CHB single 1.082 0.013 0.975 0.010 -RUR CHC C4B double 1.483 0.020 1.483 0.020 -RUR CHC C1C single 1.483 0.020 1.483 0.020 -RUR HHC CHC single 1.082 0.013 0.975 0.010 -RUR CHD C4C single 1.483 0.020 1.483 0.020 -RUR CHD C1D double 1.483 0.020 1.483 0.020 -RUR HHD CHD single 1.082 0.013 0.975 0.010 -RUR C1A C2A single 1.490 0.020 1.490 0.020 -RUR C1A NA single 1.455 0.020 1.455 0.020 -RUR C2A C3A double 1.490 0.020 1.490 0.020 -RUR CAA C2A single 1.510 0.020 1.510 0.020 -RUR C3A C4A single 1.490 0.020 1.490 0.020 -RUR CMA C3A single 1.506 0.020 1.506 0.020 -RUR C4A NA single 1.455 0.020 1.455 0.020 -RUR HMA CMA single 1.089 0.010 0.989 0.005 -RUR HMAA CMA single 1.089 0.010 0.989 0.005 -RUR HMAB CMA single 1.089 0.010 0.989 0.005 -RUR CBA CAA single 1.524 0.020 1.524 0.020 -RUR HAA CAA single 1.089 0.010 0.989 0.005 -RUR HAAA CAA single 1.089 0.010 0.989 0.005 -RUR CGA CBA single 1.510 0.020 1.510 0.020 -RUR HBA CBA single 1.089 0.010 0.989 0.005 -RUR HBAA CBA single 1.089 0.010 0.989 0.005 -RUR O1A CGA deloc 1.250 0.020 1.250 0.020 -RUR O2A CGA deloc 1.250 0.020 1.250 0.020 -RUR C1B C2B single 1.490 0.020 1.490 0.020 -RUR C1B NB double 1.337 0.020 1.337 0.020 -RUR C2B C3B double 1.490 0.020 1.490 0.020 -RUR CMB C2B single 1.506 0.020 1.506 0.020 -RUR C3B C4B single 1.490 0.020 1.490 0.020 -RUR CAB C3B single 1.510 0.020 1.510 0.020 -RUR C4B NB single 1.337 0.020 1.337 0.020 -RUR HMB CMB single 1.089 0.010 0.989 0.005 -RUR HMBA CMB single 1.089 0.010 0.989 0.005 -RUR HMBB CMB single 1.089 0.010 0.989 0.005 -RUR CBB CAB single 1.513 0.020 1.513 0.020 -RUR HAB CAB single 1.089 0.010 0.989 0.005 -RUR HBB CBB single 1.089 0.010 0.989 0.005 -RUR HBBA CBB single 1.089 0.010 0.989 0.005 -RUR C1C C2C double 1.490 0.020 1.490 0.020 -RUR C1C NC single 1.337 0.020 1.337 0.020 -RUR C2C C3C single 1.490 0.020 1.490 0.020 -RUR CMC C2C single 1.506 0.020 1.506 0.020 -RUR C3C C4C double 1.490 0.020 1.490 0.020 -RUR CAC C3C single 1.510 0.020 1.510 0.020 -RUR C4C NC single 1.337 0.020 1.337 0.020 -RUR HMC CMC single 1.089 0.010 0.989 0.005 -RUR HMCA CMC single 1.089 0.010 0.989 0.005 -RUR HMCB CMC single 1.089 0.010 0.989 0.005 -RUR CBC CAC single 1.513 0.020 1.513 0.020 -RUR HAC CAC single 1.089 0.010 0.989 0.005 -RUR HBC CBC single 1.089 0.010 0.989 0.005 -RUR HBCA CBC single 1.089 0.010 0.989 0.005 -RUR C1D C2D single 1.490 0.020 1.490 0.020 -RUR C1D ND single 1.337 0.020 1.337 0.020 -RUR C2D C3D double 1.490 0.020 1.490 0.020 -RUR CMD C2D single 1.506 0.020 1.506 0.020 -RUR C4D C3D single 1.490 0.020 1.490 0.020 -RUR C3D CAD single 1.510 0.020 1.510 0.020 -RUR ND C4D double 1.337 0.020 1.337 0.020 -RUR HMD CMD single 1.089 0.010 0.989 0.005 -RUR HMDA CMD single 1.089 0.010 0.989 0.005 -RUR HMDB CMD single 1.089 0.010 0.989 0.005 -RUR CAD CBD single 1.524 0.020 1.524 0.020 -RUR HAD CAD single 1.089 0.010 0.989 0.005 -RUR HADA CAD single 1.089 0.010 0.989 0.005 -RUR CBD CGD single 1.510 0.020 1.510 0.020 -RUR HBD CBD single 1.089 0.010 0.989 0.005 -RUR HBDA CBD single 1.089 0.010 0.989 0.005 -RUR O1D CGD deloc 1.250 0.020 1.250 0.020 -RUR CGD O2D deloc 1.250 0.020 1.250 0.020 -RUR RU ND single 2.255 0.020 2.255 0.020 -RUR NC RU single 2.258 0.020 2.258 0.020 -RUR NA RU single 2.280 0.020 2.280 0.020 -RUR NB RU single 2.259 0.020 2.259 0.020 -RUR H33 CAB single 1.089 0.010 0.989 0.005 -RUR H34 CBB single 1.089 0.010 0.989 0.005 -RUR H35 CAC single 1.089 0.010 0.989 0.005 -RUR H36 CBC single 1.089 0.010 0.989 0.005 +RUR RU ND SINGLE n 2.11 0.07 2.11 0.07 +RUR RU NC SINGLE n 2.11 0.07 2.11 0.07 +RUR NA RU SINGLE n 2.11 0.07 2.11 0.07 +RUR NB RU SINGLE n 2.11 0.07 2.11 0.07 +RUR CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +RUR CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +RUR CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +RUR CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 +RUR CHC C4B DOUBLE n 1.393 0.0200 1.393 0.0200 +RUR CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +RUR CHD C4C SINGLE n 1.393 0.0200 1.393 0.0200 +RUR CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +RUR C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +RUR C1A NA SINGLE y 1.350 0.0200 1.350 0.0200 +RUR C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +RUR C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +RUR C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +RUR C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +RUR C4A NA SINGLE y 1.350 0.0200 1.350 0.0200 +RUR CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +RUR CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +RUR CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +RUR CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +RUR C1B C2B SINGLE y 1.361 0.0165 1.361 0.0165 +RUR C1B NB DOUBLE y 1.350 0.0200 1.350 0.0200 +RUR C2B C3B DOUBLE y 1.361 0.0149 1.361 0.0149 +RUR C2B CMB SINGLE n 1.501 0.0106 1.501 0.0106 +RUR C3B C4B SINGLE y 1.374 0.0147 1.374 0.0147 +RUR C3B CAB SINGLE n 1.502 0.0103 1.502 0.0103 +RUR C4B NB SINGLE y 1.350 0.0200 1.350 0.0200 +RUR CAB CBB SINGLE n 1.522 0.0170 1.522 0.0170 +RUR C1C C2C DOUBLE y 1.361 0.0165 1.361 0.0165 +RUR C1C NC SINGLE y 1.350 0.0200 1.350 0.0200 +RUR C2C C3C SINGLE y 1.361 0.0149 1.361 0.0149 +RUR C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +RUR C3C C4C DOUBLE y 1.374 0.0147 1.374 0.0147 +RUR C3C CAC SINGLE n 1.502 0.0103 1.502 0.0103 +RUR C4C NC SINGLE y 1.350 0.0200 1.350 0.0200 +RUR CAC CBC SINGLE n 1.522 0.0170 1.522 0.0170 +RUR C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +RUR C1D ND SINGLE y 1.350 0.0200 1.350 0.0200 +RUR C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +RUR C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +RUR C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +RUR C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +RUR C4D ND DOUBLE y 1.350 0.0200 1.350 0.0200 +RUR CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +RUR CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +RUR CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +RUR CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +RUR CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +RUR CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +RUR CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +RUR CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +RUR CMA HMA SINGLE n 1.092 0.0100 0.971 0.0135 +RUR CMA HMAA SINGLE n 1.092 0.0100 0.971 0.0135 +RUR CMA HMAB SINGLE n 1.092 0.0100 0.971 0.0135 +RUR CAA HAA SINGLE n 1.092 0.0100 0.983 0.0149 +RUR CAA HAAA SINGLE n 1.092 0.0100 0.983 0.0149 +RUR CBA HBA SINGLE n 1.092 0.0100 0.985 0.0125 +RUR CBA HBAA SINGLE n 1.092 0.0100 0.985 0.0125 +RUR CMB HMB SINGLE n 1.092 0.0100 0.971 0.0135 +RUR CMB HMBA SINGLE n 1.092 0.0100 0.971 0.0135 +RUR CMB HMBB SINGLE n 1.092 0.0100 0.971 0.0135 +RUR CAB HAB SINGLE n 1.092 0.0100 0.985 0.0107 +RUR CAB H33 SINGLE n 1.092 0.0100 0.985 0.0107 +RUR CBB HBB SINGLE n 1.092 0.0100 0.975 0.0134 +RUR CBB HBBA SINGLE n 1.092 0.0100 0.975 0.0134 +RUR CBB H34 SINGLE n 1.092 0.0100 0.975 0.0134 +RUR CMC HMC SINGLE n 1.092 0.0100 0.971 0.0135 +RUR CMC HMCA SINGLE n 1.092 0.0100 0.971 0.0135 +RUR CMC HMCB SINGLE n 1.092 0.0100 0.971 0.0135 +RUR CAC HAC SINGLE n 1.092 0.0100 0.985 0.0107 +RUR CAC H35 SINGLE n 1.092 0.0100 0.985 0.0107 +RUR CBC HBC SINGLE n 1.092 0.0100 0.975 0.0134 +RUR CBC HBCA SINGLE n 1.092 0.0100 0.975 0.0134 +RUR CBC H36 SINGLE n 1.092 0.0100 0.975 0.0134 +RUR CMD HMD SINGLE n 1.092 0.0100 0.971 0.0135 +RUR CMD HMDA SINGLE n 1.092 0.0100 0.971 0.0135 +RUR CMD HMDB SINGLE n 1.092 0.0100 0.971 0.0135 +RUR CAD HAD SINGLE n 1.092 0.0100 0.983 0.0149 +RUR CAD HADA SINGLE n 1.092 0.0100 0.983 0.0149 +RUR CBD HBD SINGLE n 1.092 0.0100 0.985 0.0125 +RUR CBD HBDA SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -290,162 +373,162 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RUR O2D CGD O1D 123.000 3.000 -RUR O2D CGD CBD 118.500 3.000 -RUR O1D CGD CBD 118.500 3.000 -RUR CGD CBD HBD 109.470 3.000 -RUR CGD CBD HBDA 109.470 3.000 -RUR CGD CBD CAD 109.470 3.000 -RUR HBD CBD HBDA 107.900 3.000 -RUR HBD CBD CAD 109.470 3.000 -RUR HBDA CBD CAD 109.470 3.000 -RUR CBD CAD HAD 109.470 3.000 -RUR CBD CAD HADA 109.470 3.000 -RUR CBD CAD C3D 109.470 3.000 -RUR HAD CAD HADA 107.900 3.000 -RUR HAD CAD C3D 109.470 3.000 -RUR HADA CAD C3D 109.470 3.000 -RUR CAD C3D C2D 126.000 3.000 -RUR CAD C3D C4D 126.000 3.000 -RUR C2D C3D C4D 108.000 3.000 -RUR C3D C2D CMD 126.000 3.000 -RUR C3D C2D C1D 108.000 3.000 -RUR CMD C2D C1D 126.000 3.000 -RUR C2D CMD HMDB 109.470 3.000 -RUR C2D CMD HMDA 109.470 3.000 -RUR C2D CMD HMD 109.470 3.000 -RUR HMDB CMD HMDA 109.470 3.000 -RUR HMDB CMD HMD 109.470 3.000 -RUR HMDA CMD HMD 109.470 3.000 -RUR C3D C4D CHA 117.000 3.000 -RUR C3D C4D ND 108.000 3.000 -RUR CHA C4D ND 108.000 3.000 -RUR C4D CHA HHA 120.000 3.000 -RUR C4D CHA C1A 120.000 3.000 -RUR HHA CHA C1A 120.000 3.000 -RUR C4D ND C1D 108.000 3.000 -RUR C4D ND RU 108.000 3.000 -RUR C1D ND RU 108.000 3.000 -RUR ND C1D CHD 108.000 3.000 -RUR ND C1D C2D 108.000 3.000 -RUR CHD C1D C2D 117.000 3.000 -RUR C1D CHD HHD 120.000 3.000 -RUR C1D CHD C4C 120.000 3.000 -RUR HHD CHD C4C 120.000 3.000 -RUR ND RU NB 180.000 3.000 -RUR ND RU NC 90.000 3.000 -RUR ND RU NA 90.000 3.000 -RUR NB RU NC 90.000 3.000 -RUR NB RU NA 90.000 3.000 -RUR NC RU NA 180.000 3.000 -RUR RU NB C4B 108.000 3.000 -RUR RU NB C1B 108.000 3.000 -RUR C4B NB C1B 108.000 3.000 -RUR NB C4B C3B 108.000 3.000 -RUR NB C4B CHC 108.000 3.000 -RUR C3B C4B CHC 117.000 3.000 -RUR C4B C3B CAB 126.000 3.000 -RUR C4B C3B C2B 108.000 3.000 -RUR CAB C3B C2B 126.000 3.000 -RUR C3B CAB HAB 109.470 3.000 -RUR C3B CAB H33 109.470 3.000 -RUR C3B CAB CBB 109.470 3.000 -RUR HAB CAB H33 107.900 3.000 -RUR HAB CAB CBB 109.470 3.000 -RUR H33 CAB CBB 109.470 3.000 -RUR CAB CBB H34 109.470 3.000 -RUR CAB CBB HBBA 109.470 3.000 -RUR CAB CBB HBB 109.470 3.000 -RUR H34 CBB HBBA 109.470 3.000 -RUR H34 CBB HBB 109.470 3.000 -RUR HBBA CBB HBB 109.470 3.000 -RUR C3B C2B CMB 126.000 3.000 -RUR C3B C2B C1B 108.000 3.000 -RUR CMB C2B C1B 126.000 3.000 -RUR C2B CMB HMBB 109.470 3.000 -RUR C2B CMB HMBA 109.470 3.000 -RUR C2B CMB HMB 109.470 3.000 -RUR HMBB CMB HMBA 109.470 3.000 -RUR HMBB CMB HMB 109.470 3.000 -RUR HMBA CMB HMB 109.470 3.000 -RUR NB C1B CHB 108.000 3.000 -RUR NB C1B C2B 108.000 3.000 -RUR CHB C1B C2B 117.000 3.000 -RUR C1B CHB HHB 120.000 3.000 -RUR C1B CHB C4A 120.000 3.000 -RUR HHB CHB C4A 120.000 3.000 -RUR RU NC C4C 108.000 3.000 -RUR RU NC C1C 108.000 3.000 -RUR C4C NC C1C 108.000 3.000 -RUR NC C4C C3C 108.000 3.000 -RUR NC C4C CHD 108.000 3.000 -RUR C3C C4C CHD 117.000 3.000 -RUR C4C C3C CAC 126.000 3.000 -RUR C4C C3C C2C 108.000 3.000 -RUR CAC C3C C2C 126.000 3.000 -RUR C3C CAC HAC 109.470 3.000 -RUR C3C CAC H35 109.470 3.000 -RUR C3C CAC CBC 109.470 3.000 -RUR HAC CAC H35 107.900 3.000 -RUR HAC CAC CBC 109.470 3.000 -RUR H35 CAC CBC 109.470 3.000 -RUR CAC CBC H36 109.470 3.000 -RUR CAC CBC HBCA 109.470 3.000 -RUR CAC CBC HBC 109.470 3.000 -RUR H36 CBC HBCA 109.470 3.000 -RUR H36 CBC HBC 109.470 3.000 -RUR HBCA CBC HBC 109.470 3.000 -RUR C3C C2C CMC 126.000 3.000 -RUR C3C C2C C1C 108.000 3.000 -RUR CMC C2C C1C 126.000 3.000 -RUR C2C CMC HMCB 109.470 3.000 -RUR C2C CMC HMCA 109.470 3.000 -RUR C2C CMC HMC 109.470 3.000 -RUR HMCB CMC HMCA 109.470 3.000 -RUR HMCB CMC HMC 109.470 3.000 -RUR HMCA CMC HMC 109.470 3.000 -RUR NC C1C CHC 108.000 3.000 -RUR NC C1C C2C 108.000 3.000 -RUR CHC C1C C2C 117.000 3.000 -RUR C1C CHC HHC 120.000 3.000 -RUR C1C CHC C4B 120.000 3.000 -RUR HHC CHC C4B 120.000 3.000 -RUR RU NA C1A 109.500 3.000 -RUR RU NA C4A 109.500 3.000 -RUR C1A NA C4A 109.500 3.000 -RUR NA C1A CHA 108.000 3.000 -RUR NA C1A C2A 108.000 3.000 -RUR CHA C1A C2A 117.000 3.000 -RUR NA C4A C3A 108.000 3.000 -RUR NA C4A CHB 108.000 3.000 -RUR C3A C4A CHB 117.000 3.000 -RUR C4A C3A CMA 126.000 3.000 -RUR C4A C3A C2A 108.000 3.000 -RUR CMA C3A C2A 126.000 3.000 -RUR C3A CMA HMAB 109.470 3.000 -RUR C3A CMA HMAA 109.470 3.000 -RUR C3A CMA HMA 109.470 3.000 -RUR HMAB CMA HMAA 109.470 3.000 -RUR HMAB CMA HMA 109.470 3.000 -RUR HMAA CMA HMA 109.470 3.000 -RUR C3A C2A CAA 126.000 3.000 -RUR C3A C2A C1A 108.000 3.000 -RUR CAA C2A C1A 126.000 3.000 -RUR C2A CAA HAA 109.470 3.000 -RUR C2A CAA HAAA 109.470 3.000 -RUR C2A CAA CBA 109.470 3.000 -RUR HAA CAA HAAA 107.900 3.000 -RUR HAA CAA CBA 109.470 3.000 -RUR HAAA CAA CBA 109.470 3.000 -RUR CAA CBA HBA 109.470 3.000 -RUR CAA CBA HBAA 109.470 3.000 -RUR CAA CBA CGA 109.470 3.000 -RUR HBA CBA HBAA 107.900 3.000 -RUR HBA CBA CGA 109.470 3.000 -RUR HBAA CBA CGA 109.470 3.000 -RUR CBA CGA O1A 118.500 3.000 -RUR CBA CGA O2A 118.500 3.000 -RUR O1A CGA O2A 123.000 3.000 +RUR RU ND C1D 127.3755 5.0 +RUR RU ND C4D 127.3755 5.0 +RUR RU NC C1C 127.3755 5.0 +RUR RU NC C4C 127.3755 5.0 +RUR RU NA C1A 127.3755 5.0 +RUR RU NA C4A 127.3755 5.0 +RUR RU NB C1B 127.3755 5.0 +RUR RU NB C4B 127.3755 5.0 +RUR C1A CHA C4D 124.237 3.00 +RUR C1A CHA HHA 117.882 3.00 +RUR C4D CHA HHA 117.882 3.00 +RUR C4A CHB C1B 124.237 3.00 +RUR C4A CHB HHB 117.882 3.00 +RUR C1B CHB HHB 117.882 3.00 +RUR C4B CHC C1C 124.237 3.00 +RUR C4B CHC HHC 117.882 3.00 +RUR C1C CHC HHC 117.882 3.00 +RUR C4C CHD C1D 124.237 3.00 +RUR C4C CHD HHD 117.882 3.00 +RUR C1D CHD HHD 117.882 3.00 +RUR CHA C1A C2A 128.506 3.00 +RUR CHA C1A NA 122.751 3.00 +RUR C2A C1A NA 108.743 1.50 +RUR C1A C2A C3A 108.632 3.00 +RUR C1A C2A CAA 125.377 3.00 +RUR C3A C2A CAA 125.990 1.50 +RUR C2A C3A C4A 108.632 3.00 +RUR C2A C3A CMA 124.744 3.00 +RUR C4A C3A CMA 126.624 1.50 +RUR CHB C4A C3A 128.506 3.00 +RUR CHB C4A NA 122.751 3.00 +RUR C3A C4A NA 108.743 1.50 +RUR C3A CMA HMA 109.572 1.50 +RUR C3A CMA HMAA 109.572 1.50 +RUR C3A CMA HMAB 109.572 1.50 +RUR HMA CMA HMAA 109.322 1.87 +RUR HMA CMA HMAB 109.322 1.87 +RUR HMAA CMA HMAB 109.322 1.87 +RUR C2A CAA CBA 113.932 3.00 +RUR C2A CAA HAA 109.001 1.50 +RUR C2A CAA HAAA 109.001 1.50 +RUR CBA CAA HAA 108.631 1.50 +RUR CBA CAA HAAA 108.631 1.50 +RUR HAA CAA HAAA 107.419 2.31 +RUR CAA CBA CGA 114.716 3.00 +RUR CAA CBA HBA 108.790 1.50 +RUR CAA CBA HBAA 108.790 1.50 +RUR CGA CBA HBA 108.586 1.50 +RUR CGA CBA HBAA 108.586 1.50 +RUR HBA CBA HBAA 107.505 1.50 +RUR CBA CGA O1A 117.968 3.00 +RUR CBA CGA O2A 117.968 3.00 +RUR O1A CGA O2A 124.063 1.82 +RUR CHB C1B C2B 128.506 3.00 +RUR CHB C1B NB 122.751 3.00 +RUR C2B C1B NB 108.743 1.50 +RUR C1B C2B C3B 108.632 3.00 +RUR C1B C2B CMB 126.624 1.50 +RUR C3B C2B CMB 124.744 3.00 +RUR C2B C3B C4B 108.632 3.00 +RUR C2B C3B CAB 125.891 1.50 +RUR C4B C3B CAB 125.476 3.00 +RUR CHC C4B C3B 128.506 3.00 +RUR CHC C4B NB 122.751 3.00 +RUR C3B C4B NB 108.743 1.50 +RUR C2B CMB HMB 109.572 1.50 +RUR C2B CMB HMBA 109.572 1.50 +RUR C2B CMB HMBB 109.572 1.50 +RUR HMB CMB HMBA 109.322 1.87 +RUR HMB CMB HMBB 109.322 1.87 +RUR HMBA CMB HMBB 109.322 1.87 +RUR C3B CAB CBB 112.705 1.50 +RUR C3B CAB HAB 109.068 1.50 +RUR C3B CAB H33 109.068 1.50 +RUR CBB CAB HAB 108.996 1.50 +RUR CBB CAB H33 108.996 1.50 +RUR HAB CAB H33 107.849 1.50 +RUR CAB CBB HBB 109.532 1.50 +RUR CAB CBB HBBA 109.532 1.50 +RUR CAB CBB H34 109.532 1.50 +RUR HBB CBB HBBA 109.323 2.47 +RUR HBB CBB H34 109.323 2.47 +RUR HBBA CBB H34 109.323 2.47 +RUR CHC C1C C2C 128.506 3.00 +RUR CHC C1C NC 122.751 3.00 +RUR C2C C1C NC 108.743 1.50 +RUR C1C C2C C3C 108.632 3.00 +RUR C1C C2C CMC 126.624 1.50 +RUR C3C C2C CMC 124.744 3.00 +RUR C2C C3C C4C 108.632 3.00 +RUR C2C C3C CAC 125.891 1.50 +RUR C4C C3C CAC 125.476 3.00 +RUR CHD C4C C3C 128.506 3.00 +RUR CHD C4C NC 122.751 3.00 +RUR C3C C4C NC 108.743 1.50 +RUR C2C CMC HMC 109.572 1.50 +RUR C2C CMC HMCA 109.572 1.50 +RUR C2C CMC HMCB 109.572 1.50 +RUR HMC CMC HMCA 109.322 1.87 +RUR HMC CMC HMCB 109.322 1.87 +RUR HMCA CMC HMCB 109.322 1.87 +RUR C3C CAC CBC 112.705 1.50 +RUR C3C CAC HAC 109.068 1.50 +RUR C3C CAC H35 109.068 1.50 +RUR CBC CAC HAC 108.996 1.50 +RUR CBC CAC H35 108.996 1.50 +RUR HAC CAC H35 107.849 1.50 +RUR CAC CBC HBC 109.532 1.50 +RUR CAC CBC HBCA 109.532 1.50 +RUR CAC CBC H36 109.532 1.50 +RUR HBC CBC HBCA 109.323 2.47 +RUR HBC CBC H36 109.323 2.47 +RUR HBCA CBC H36 109.323 2.47 +RUR CHD C1D C2D 128.506 3.00 +RUR CHD C1D ND 122.751 3.00 +RUR C2D C1D ND 108.743 1.50 +RUR C1D C2D C3D 108.632 3.00 +RUR C1D C2D CMD 126.624 1.50 +RUR C3D C2D CMD 124.744 3.00 +RUR C2D C3D C4D 108.632 3.00 +RUR C2D C3D CAD 125.990 1.50 +RUR C4D C3D CAD 125.377 3.00 +RUR CHA C4D C3D 128.506 3.00 +RUR CHA C4D ND 122.751 3.00 +RUR C3D C4D ND 108.743 1.50 +RUR C2D CMD HMD 109.572 1.50 +RUR C2D CMD HMDA 109.572 1.50 +RUR C2D CMD HMDB 109.572 1.50 +RUR HMD CMD HMDA 109.322 1.87 +RUR HMD CMD HMDB 109.322 1.87 +RUR HMDA CMD HMDB 109.322 1.87 +RUR C3D CAD CBD 113.932 3.00 +RUR C3D CAD HAD 109.001 1.50 +RUR C3D CAD HADA 109.001 1.50 +RUR CBD CAD HAD 108.631 1.50 +RUR CBD CAD HADA 108.631 1.50 +RUR HAD CAD HADA 107.419 2.31 +RUR CAD CBD CGD 114.716 3.00 +RUR CAD CBD HBD 108.790 1.50 +RUR CAD CBD HBDA 108.790 1.50 +RUR CGD CBD HBD 108.586 1.50 +RUR CGD CBD HBDA 108.586 1.50 +RUR HBD CBD HBDA 107.505 1.50 +RUR CBD CGD O1D 117.968 3.00 +RUR CBD CGD O2D 117.968 3.00 +RUR O1D CGD O2D 124.063 1.82 +RUR C1A NA C4A 105.249 3.00 +RUR C1B NB C4B 105.249 3.00 +RUR C1C NC C4C 105.249 3.00 +RUR C1D ND C4D 105.249 3.00 +RUR NA RU NB 90.0 5.0 +RUR NA RU NC 180.0 5.0 +RUR NA RU ND 90.0 5.0 +RUR NB RU NC 90.0 5.0 +RUR NB RU ND 180.0 5.0 +RUR NC RU ND 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -457,137 +540,164 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RUR var_1 O2D CGD CBD CAD 144.038 20.000 3 -RUR var_2 CGD CBD CAD C3D 171.946 20.000 3 -RUR var_3 CBD CAD C3D C4D 103.960 20.000 2 -RUR CONST_1 CAD C3D C2D CMD 0.000 0.000 0 -RUR var_4 C3D C2D CMD HMD 0.537 20.000 1 -RUR CONST_2 CAD C3D C4D ND 180.000 0.000 0 -RUR var_5 C3D C4D CHA C1A 180.000 20.000 1 -RUR var_6 C4D CHA C1A NA 30.000 20.000 1 -RUR CONST_3 C3D C4D ND RU 180.000 0.000 0 -RUR CONST_4 C4D ND C1D CHD 180.000 0.000 0 -RUR CONST_5 ND C1D C2D C3D 0.000 0.000 0 -RUR var_7 ND C1D CHD C4C 0.000 20.000 1 -RUR var_8 C1D CHD C4C NC 0.000 20.000 1 -RUR var_9 C1D ND RU NC 0.000 20.000 1 -RUR var_10 C4B NB RU NC 0.000 20.000 1 -RUR CONST_6 RU NB C4B C3B 180.000 0.000 0 -RUR CONST_7 NB C4B C3B C2B 0.000 0.000 0 -RUR var_11 C4B C3B CAB CBB -141.734 20.000 2 -RUR var_12 C3B CAB CBB HBB 179.997 20.000 3 -RUR CONST_8 C4B C3B C2B CMB 180.000 0.000 0 -RUR var_13 C3B C2B CMB HMB -2.242 20.000 1 -RUR CONST_9 RU NB C1B CHB 0.000 0.000 0 -RUR CONST_10 NB C1B C2B C3B 0.000 0.000 0 -RUR var_14 NB C1B CHB C4A 30.000 20.000 1 -RUR var_15 C1B CHB C4A NA -30.000 20.000 1 -RUR var_16 C4C NC RU ND 0.000 20.000 1 -RUR CONST_11 RU NC C4C C3C 180.000 0.000 0 -RUR CONST_12 NC C4C C3C C2C 0.000 0.000 0 -RUR var_17 C4C C3C CAC CBC -102.316 20.000 2 -RUR var_18 C3C CAC CBC HBC -179.990 20.000 3 -RUR CONST_13 C4C C3C C2C CMC 180.000 0.000 0 -RUR var_19 C3C C2C CMC HMC -90.286 20.000 1 -RUR CONST_14 RU NC C1C CHC 0.000 0.000 0 -RUR CONST_15 NC C1C C2C C3C 0.000 0.000 0 -RUR var_20 NC C1C CHC C4B 0.000 20.000 1 -RUR var_21 C1C CHC C4B NB 0.000 20.000 1 -RUR var_22 C1A NA RU ND 0.000 20.000 1 -RUR var_23 RU NA C1A CHA -30.000 20.000 1 -RUR CONST_16 NA C1A C2A C3A 0.000 0.000 0 -RUR CONST_17 RU NA C4A C3A -150.000 0.000 0 -RUR CONST_18 NA C4A C3A C2A 0.000 0.000 0 -RUR var_24 C4A C3A CMA HMA -0.465 20.000 1 -RUR CONST_19 C4A C3A C2A CAA 180.000 0.000 0 -RUR var_25 C3A C2A CAA CBA 111.931 20.000 2 -RUR var_26 C2A CAA CBA CGA -86.725 20.000 3 -RUR var_27 CAA CBA CGA O2A 154.360 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -RUR chir_01 NA C1A C4A RU negativ -RUR chir_02 RU ND NB NC cross2 +RUR sp2_sp2_1 C3D C4D CHA C1A 180.000 5.0 2 +RUR sp2_sp2_2 C2A C1A CHA C4D 180.000 5.0 2 +RUR sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +RUR const_0 CHB C1B C2B CMB 0.000 0.0 1 +RUR const_1 CHB C1B NB C4B 180.000 0.0 1 +RUR const_2 CMB C2B C3B CAB 0.000 0.0 1 +RUR sp2_sp3_2 C1B C2B CMB HMB 150.000 20.0 6 +RUR const_3 CAB C3B C4B CHC 0.000 0.0 1 +RUR sp2_sp3_3 C2B C3B CAB CBB -90.000 20.0 6 +RUR const_4 CHC C4B NB C1B 180.000 0.0 1 +RUR sp3_sp3_1 C3B CAB CBB HBB 180.000 10.0 3 +RUR sp2_sp2_3 C2B C1B CHB C4A 180.000 5.0 2 +RUR sp2_sp2_4 C3A C4A CHB C1B 180.000 5.0 2 +RUR const_5 CHC C1C C2C CMC 0.000 0.0 1 +RUR const_6 CHC C1C NC C4C 180.000 0.0 1 +RUR const_7 CMC C2C C3C CAC 0.000 0.0 1 +RUR sp2_sp3_4 C1C C2C CMC HMC 150.000 20.0 6 +RUR const_8 CAC C3C C4C CHD 0.000 0.0 1 +RUR sp2_sp3_5 C2C C3C CAC CBC -90.000 20.0 6 +RUR const_9 CHD C4C NC C1C 180.000 0.0 1 +RUR sp3_sp3_2 C3C CAC CBC HBC 180.000 10.0 3 +RUR const_10 CHD C1D C2D CMD 0.000 0.0 1 +RUR const_11 CHD C1D ND C4D 180.000 0.0 1 +RUR const_12 CMD C2D C3D CAD 0.000 0.0 1 +RUR sp2_sp3_6 C1D C2D CMD HMD 150.000 20.0 6 +RUR sp2_sp2_5 C3B C4B CHC C1C 180.000 5.0 2 +RUR sp2_sp2_6 C2C C1C CHC C4B 180.000 5.0 2 +RUR const_13 CAD C3D C4D CHA 0.000 0.0 1 +RUR sp2_sp3_7 C2D C3D CAD CBD -90.000 20.0 6 +RUR const_14 CHA C4D ND C1D 180.000 0.0 1 +RUR sp3_sp3_3 C3D CAD CBD CGD 180.000 10.0 3 +RUR sp2_sp3_8 O1D CGD CBD CAD 120.000 20.0 6 +RUR sp2_sp2_7 C3C C4C CHD C1D 180.000 5.0 2 +RUR sp2_sp2_8 C2D C1D CHD C4C 180.000 5.0 2 +RUR const_15 CHA C1A NA C4A 180.000 0.0 1 +RUR const_16 CHA C1A C2A CAA 0.000 0.0 1 +RUR const_17 CAA C2A C3A CMA 0.000 0.0 1 +RUR sp2_sp3_9 C1A C2A CAA CBA -90.000 20.0 6 +RUR const_18 CMA C3A C4A CHB 0.000 0.0 1 +RUR sp2_sp3_10 C2A C3A CMA HMA 150.000 20.0 6 +RUR const_19 CHB C4A NA C1A 180.000 0.0 1 +RUR sp3_sp3_4 C2A CAA CBA CGA 180.000 10.0 3 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RUR plan-1 CHA 0.020 -RUR plan-1 C1A 0.020 -RUR plan-1 C4D 0.020 -RUR plan-1 HHA 0.020 -RUR plan-2 CHB 0.020 -RUR plan-2 C4A 0.020 -RUR plan-2 C1B 0.020 -RUR plan-2 HHB 0.020 -RUR plan-3 CHC 0.020 -RUR plan-3 C4B 0.020 -RUR plan-3 C1C 0.020 -RUR plan-3 HHC 0.020 -RUR plan-4 CHD 0.020 -RUR plan-4 C4C 0.020 -RUR plan-4 C1D 0.020 -RUR plan-4 HHD 0.020 -RUR plan-5 C1A 0.020 -RUR plan-5 CHA 0.020 -RUR plan-5 C2A 0.020 -RUR plan-5 NA 0.020 -RUR plan-5 C3A 0.020 -RUR plan-5 C4A 0.020 -RUR plan-5 CAA 0.020 -RUR plan-5 CMA 0.020 -RUR plan-5 CHB 0.020 -RUR plan-5 HHA 0.020 -RUR plan-5 HHB 0.020 -RUR plan-6 CGA 0.020 -RUR plan-6 CBA 0.020 -RUR plan-6 O1A 0.020 -RUR plan-6 O2A 0.020 -RUR plan-7 C1B 0.020 -RUR plan-7 CHB 0.020 -RUR plan-7 C2B 0.020 -RUR plan-7 NB 0.020 -RUR plan-7 C3B 0.020 -RUR plan-7 C4B 0.020 -RUR plan-7 CMB 0.020 -RUR plan-7 CAB 0.020 -RUR plan-7 CHC 0.020 -RUR plan-7 RU 0.020 -RUR plan-7 HHB 0.020 -RUR plan-7 HHC 0.020 -RUR plan-8 C1C 0.020 -RUR plan-8 CHC 0.020 -RUR plan-8 C2C 0.020 -RUR plan-8 NC 0.020 -RUR plan-8 C3C 0.020 -RUR plan-8 C4C 0.020 -RUR plan-8 CMC 0.020 -RUR plan-8 CAC 0.020 -RUR plan-8 CHD 0.020 -RUR plan-8 RU 0.020 -RUR plan-8 HHC 0.020 -RUR plan-8 HHD 0.020 -RUR plan-9 C1D 0.020 -RUR plan-9 CHD 0.020 -RUR plan-9 C2D 0.020 -RUR plan-9 ND 0.020 -RUR plan-9 C3D 0.020 -RUR plan-9 C4D 0.020 -RUR plan-9 CMD 0.020 -RUR plan-9 CAD 0.020 -RUR plan-9 CHA 0.020 -RUR plan-9 RU 0.020 -RUR plan-9 HHD 0.020 -RUR plan-9 HHA 0.020 -RUR plan-10 CGD 0.020 +RUR plan-11 RU 0.060 +RUR plan-11 ND 0.060 +RUR plan-11 C1D 0.060 +RUR plan-11 C4D 0.060 +RUR plan-12 RU 0.060 +RUR plan-12 NC 0.060 +RUR plan-12 C1C 0.060 +RUR plan-12 C4C 0.060 +RUR plan-13 RU 0.060 +RUR plan-13 NA 0.060 +RUR plan-13 C1A 0.060 +RUR plan-13 C4A 0.060 +RUR plan-14 RU 0.060 +RUR plan-14 NB 0.060 +RUR plan-14 C1B 0.060 +RUR plan-14 C4B 0.060 +RUR plan-1 C1B 0.020 +RUR plan-1 C2B 0.020 +RUR plan-1 C3B 0.020 +RUR plan-1 C4B 0.020 +RUR plan-1 CAB 0.020 +RUR plan-1 CHB 0.020 +RUR plan-1 CHC 0.020 +RUR plan-1 CMB 0.020 +RUR plan-1 NB 0.020 +RUR plan-2 C1C 0.020 +RUR plan-2 C2C 0.020 +RUR plan-2 C3C 0.020 +RUR plan-2 C4C 0.020 +RUR plan-2 CAC 0.020 +RUR plan-2 CHC 0.020 +RUR plan-2 CHD 0.020 +RUR plan-2 CMC 0.020 +RUR plan-2 NC 0.020 +RUR plan-3 C1D 0.020 +RUR plan-3 C2D 0.020 +RUR plan-3 C3D 0.020 +RUR plan-3 C4D 0.020 +RUR plan-3 CAD 0.020 +RUR plan-3 CHA 0.020 +RUR plan-3 CHD 0.020 +RUR plan-3 CMD 0.020 +RUR plan-3 ND 0.020 +RUR plan-4 C1A 0.020 +RUR plan-4 C2A 0.020 +RUR plan-4 C3A 0.020 +RUR plan-4 C4A 0.020 +RUR plan-4 CAA 0.020 +RUR plan-4 CHA 0.020 +RUR plan-4 CHB 0.020 +RUR plan-4 CMA 0.020 +RUR plan-4 NA 0.020 +RUR plan-5 C1A 0.020 +RUR plan-5 C4D 0.020 +RUR plan-5 CHA 0.020 +RUR plan-5 HHA 0.020 +RUR plan-6 C1B 0.020 +RUR plan-6 C4A 0.020 +RUR plan-6 CHB 0.020 +RUR plan-6 HHB 0.020 +RUR plan-7 C1C 0.020 +RUR plan-7 C4B 0.020 +RUR plan-7 CHC 0.020 +RUR plan-7 HHC 0.020 +RUR plan-8 C1D 0.020 +RUR plan-8 C4C 0.020 +RUR plan-8 CHD 0.020 +RUR plan-8 HHD 0.020 +RUR plan-9 CBA 0.020 +RUR plan-9 CGA 0.020 +RUR plan-9 O1A 0.020 +RUR plan-9 O2A 0.020 RUR plan-10 CBD 0.020 +RUR plan-10 CGD 0.020 RUR plan-10 O1D 0.020 RUR plan-10 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RUR ring-1 C1B YES +RUR ring-1 C2B YES +RUR ring-1 C3B YES +RUR ring-1 C4B YES +RUR ring-1 NB YES +RUR ring-2 C1C YES +RUR ring-2 C2C YES +RUR ring-2 C3C YES +RUR ring-2 C4C YES +RUR ring-2 NC YES +RUR ring-3 C1D YES +RUR ring-3 C2D YES +RUR ring-3 C3D YES +RUR ring-3 C4D YES +RUR ring-3 ND YES +RUR ring-4 C1A YES +RUR ring-4 C2A YES +RUR ring-4 C3A YES +RUR ring-4 C4A YES +RUR ring-4 NA YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RUR acedrg 311 'dictionary generator' +RUR 'acedrg_database' 12 'data source' +RUR rdkit 2019.09.1 'Chemoinformatics tool' +RUR servalcat 0.4.93 'optimization tool' +RUR metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RUX.cif b/r/RUX.cif index ddb419711..3aef4cd75 100644 --- a/r/RUX.cif +++ b/r/RUX.cif @@ -7,76 +7,82 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RUX RUX '[4-amino-2-methyl-6-(pyridin-2-yl-ka' NON-POLYMER 61 39 . +RUX RUX . NON-POLYMER 62 38 . data_comp_RUX loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -RUX O O O 0.000 -RUX C15 C C 0.000 -RUX O1 O O2 0.000 -RUX C21 C CR6 0.000 -RUX C27 C CR6 0.000 -RUX O3 O O2 0.000 -RUX C28 C CH3 0.000 -RUX H283 H H 0.000 -RUX H282 H H 0.000 -RUX H281 H H 0.000 -RUX C26 C CR16 0.000 -RUX H26 H H 0.000 -RUX C25 C CR16 0.000 -RUX H25 H H 0.000 -RUX C24 C CR16 0.000 -RUX H24 H H 0.000 -RUX C22 C CR6 0.000 -RUX O2 O O2 0.000 -RUX C23 C CH3 0.000 -RUX H233 H H 0.000 -RUX H232 H H 0.000 -RUX H231 H H 0.000 -RUX C16 C CT 0.000 -RUX C18 C CH1 0.000 -RUX H18 H H 0.000 -RUX C19 C CH1 0.000 -RUX H19 H H 0.000 -RUX C20 C CH1 0.000 -RUX H20 H H 0.000 -RUX C17 C CH1 0.000 -RUX H17 H H 0.000 -RUX RU RU RU 0.000 -RUX N3 N NR6 0.000 -RUX C9 C CR16 0.000 -RUX H9 H H 0.000 -RUX C10 C CR16 0.000 -RUX H10 H H 0.000 -RUX C11 C CR16 0.000 -RUX H11 H H 0.000 -RUX C12 C CR16 0.000 -RUX H12 H H 0.000 -RUX C8 C CR6 0.000 -RUX C6 C CR6 0.000 -RUX C7 C CR16 0.000 -RUX H7 H H 0.000 -RUX C13 C C1 0.000 -RUX O11 O O 0.000 -RUX C5 C CR6 0.000 -RUX C4 C CSP 0.000 -RUX C1 C CR66 0.000 -RUX N1 N NRD6 0.000 -RUX C C CR6 0.000 -RUX C14 C CH3 0.000 -RUX H143 H H 0.000 -RUX H142 H H 0.000 -RUX H141 H H 0.000 -RUX N N NRD6 0.000 -RUX C2 C CR66 0.000 -RUX C3 C CR6 0.000 -RUX N2 N N 0.000 -RUX HN2 H H 0.000 +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RUX RU RU RU RU 3.00 32.407 -46.340 12.999 +RUX N2 N2 N NH2 0 25.392 -45.333 12.632 +RUX C3 C3 C CR6 0 26.276 -46.126 11.997 +RUX N N N NRD6 0 25.766 -46.904 11.028 +RUX C2 C2 C CR66 0 27.686 -46.170 12.302 +RUX C7 C7 C CR16 0 28.336 -45.399 13.296 +RUX C6 C6 C CR6 0 29.713 -45.519 13.507 +RUX C5 C5 C CR6 -1 30.474 -46.401 12.730 +RUX C4 C4 C CR16 0 29.849 -47.181 11.752 +RUX C1 C1 C CR66 0 28.458 -47.067 11.524 +RUX N1 N1 N NRD6 0 27.882 -47.852 10.532 +RUX C C C CR6 0 26.567 -47.725 10.339 +RUX C8 C8 C CR6 0 30.446 -44.738 14.547 +RUX C12 C12 C CR16 0 29.881 -43.784 15.396 +RUX C11 C11 C CR16 0 30.683 -43.143 16.318 +RUX C10 C10 C CR16 0 32.015 -43.460 16.387 +RUX C9 C9 C CR16 0 32.504 -44.416 15.529 +RUX N3 N3 N NRD6 1 31.753 -45.048 14.617 +RUX O11 O11 O O 1 31.537 -48.502 15.062 +RUX C13 C13 C C -1 31.878 -47.655 14.253 +RUX C14 C14 C CH3 0 25.949 -48.571 9.272 +RUX O O O O 0 35.345 -48.182 14.385 +RUX C15 C15 C C 0 35.117 -47.005 14.180 +RUX C16 C16 C CR5 -1 34.267 -46.570 13.075 +RUX C17 C17 C CR15 0 33.914 -45.254 12.734 +RUX C18 C18 C CR15 0 33.669 -47.433 12.144 +RUX C19 C19 C CR15 0 32.939 -46.654 11.221 +RUX C20 C20 C CR15 0 33.086 -45.297 11.590 +RUX O1 O1 O O 0 35.675 -46.004 14.928 +RUX C21 C21 C CR6 0 36.849 -46.151 15.700 +RUX C22 C22 C CR6 0 38.001 -46.935 15.372 +RUX O2 O2 O O 0 37.981 -47.479 14.108 +RUX C23 C23 C CH3 0 39.007 -48.363 13.638 +RUX C24 C24 C CR16 0 39.068 -46.976 16.285 +RUX C25 C25 C CR16 0 38.965 -46.343 17.507 +RUX C26 C26 C CR16 0 37.837 -45.629 17.856 +RUX C27 C27 C CR6 0 36.756 -45.538 16.965 +RUX O3 O3 O O 0 35.568 -44.872 17.153 +RUX C28 C28 C CH3 0 35.252 -44.217 18.388 +RUX H1 H1 H H 0 24.545 -45.344 12.406 +RUX H2 H2 H H 0 25.643 -44.799 13.272 +RUX H3 H3 H H 0 27.828 -44.803 13.816 +RUX H4 H4 H H 0 30.351 -47.781 11.228 +RUX H5 H5 H H 0 28.967 -43.572 15.341 +RUX H6 H6 H H 0 30.316 -42.493 16.896 +RUX H7 H7 H H 0 32.582 -43.035 17.008 +RUX H8 H8 H H 0 33.421 -44.631 15.570 +RUX H12 H12 H H 0 26.592 -48.721 8.563 +RUX H13 H13 H H 0 25.171 -48.119 8.909 +RUX H14 H14 H H 0 25.680 -49.422 9.649 +RUX H15 H15 H H 0 34.189 -44.478 13.191 +RUX H16 H16 H H 0 33.749 -48.372 12.140 +RUX H17 H17 H H 0 32.445 -46.980 10.490 +RUX H18 H18 H H 0 32.709 -44.557 11.148 +RUX H19 H19 H H 0 39.851 -47.885 13.589 +RUX H20 H20 H H 0 38.769 -48.691 12.756 +RUX H21 H21 H H 0 39.094 -49.115 14.248 +RUX H22 H22 H H 0 39.852 -47.454 16.079 +RUX H23 H23 H H 0 39.684 -46.397 18.117 +RUX H24 H24 H H 0 37.798 -45.208 18.697 +RUX H25 H25 H H 0 35.286 -44.860 19.116 +RUX H26 H26 H H 0 34.359 -43.841 18.334 +RUX H27 H27 H H 0 35.891 -43.505 18.552 loop_ _chem_comp_tree.comp_id @@ -84,157 +90,227 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -RUX O n/a C15 START -RUX C15 O C16 . -RUX O1 C15 C21 . -RUX C21 O1 C27 . -RUX C27 C21 C26 . -RUX O3 C27 C28 . -RUX C28 O3 H281 . -RUX H283 C28 . . -RUX H282 C28 . . -RUX H281 C28 . . -RUX C26 C27 C25 . -RUX H26 C26 . . -RUX C25 C26 C24 . -RUX H25 C25 . . -RUX C24 C25 C22 . -RUX H24 C24 . . -RUX C22 C24 O2 . -RUX O2 C22 C23 . -RUX C23 O2 H231 . -RUX H233 C23 . . -RUX H232 C23 . . -RUX H231 C23 . . -RUX C16 C15 C18 . -RUX C18 C16 C19 . -RUX H18 C18 . . -RUX C19 C18 C20 . -RUX H19 C19 . . -RUX C20 C19 RU . -RUX H20 C20 . . -RUX C17 C20 H17 . -RUX H17 C17 . . -RUX RU C20 C5 . -RUX N3 RU C8 . -RUX C9 N3 C10 . -RUX H9 C9 . . -RUX C10 C9 C11 . -RUX H10 C10 . . -RUX C11 C10 C12 . -RUX H11 C11 . . -RUX C12 C11 H12 . -RUX H12 C12 . . -RUX C8 N3 C6 . -RUX C6 C8 C7 . -RUX C7 C6 H7 . -RUX H7 C7 . . -RUX C13 RU O11 . -RUX O11 C13 . . -RUX C5 RU C4 . -RUX C4 C5 C1 . -RUX C1 C4 C2 . -RUX N1 C1 C . -RUX C N1 N . -RUX C14 C H141 . -RUX H143 C14 . . -RUX H142 C14 . . -RUX H141 C14 . . -RUX N C . . -RUX C2 C1 C3 . -RUX C3 C2 N2 . -RUX N2 C3 HN2 . -RUX HN2 N2 . END -RUX C3 N . ADD -RUX C2 C7 . ADD -RUX C6 C5 . ADD -RUX C8 C12 . ADD -RUX RU C16 . ADD -RUX RU C17 . ADD -RUX RU C18 . ADD -RUX RU C19 . ADD -RUX C16 C17 . ADD -RUX C21 C22 . ADD +RUX O n/a C15 START +RUX C15 O C16 . +RUX O1 C15 C21 . +RUX C21 O1 C27 . +RUX C27 C21 C26 . +RUX O3 C27 C28 . +RUX C28 O3 H281 . +RUX H283 C28 . . +RUX H282 C28 . . +RUX H281 C28 . . +RUX C26 C27 C25 . +RUX H26 C26 . . +RUX C25 C26 C24 . +RUX H25 C25 . . +RUX C24 C25 C22 . +RUX H24 C24 . . +RUX C22 C24 O2 . +RUX O2 C22 C23 . +RUX C23 O2 H231 . +RUX H233 C23 . . +RUX H232 C23 . . +RUX H231 C23 . . +RUX C16 C15 C18 . +RUX C18 C16 C19 . +RUX H18 C18 . . +RUX C19 C18 C20 . +RUX H19 C19 . . +RUX C20 C19 RU . +RUX H20 C20 . . +RUX C17 C20 H17 . +RUX H17 C17 . . +RUX RU C20 C5 . +RUX N3 RU C8 . +RUX C9 N3 C10 . +RUX H9 C9 . . +RUX C10 C9 C11 . +RUX H10 C10 . . +RUX C11 C10 C12 . +RUX H11 C11 . . +RUX C12 C11 H12 . +RUX H12 C12 . . +RUX C8 N3 C6 . +RUX C6 C8 C7 . +RUX C7 C6 H7 . +RUX H7 C7 . . +RUX C13 RU O11 . +RUX O11 C13 . . +RUX C5 RU C4 . +RUX C4 C5 C1 . +RUX C1 C4 C2 . +RUX N1 C1 C . +RUX C N1 N . +RUX C14 C H141 . +RUX H143 C14 . . +RUX H142 C14 . . +RUX H141 C14 . . +RUX N C . . +RUX C2 C1 C3 . +RUX C3 C2 N2 . +RUX N2 C3 HN2 . +RUX HN2 N2 . END +RUX C3 N . ADD +RUX C2 C7 . ADD +RUX C6 C5 . ADD +RUX C8 C12 . ADD +RUX RU C16 . ADD +RUX RU C17 . ADD +RUX RU C18 . ADD +RUX RU C19 . ADD +RUX C16 C17 . ADD +RUX C21 C22 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RUX N2 N(C[6a]C[6a,6a]N[6a])(H)2 +RUX C3 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(NHH){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +RUX N N[6a](C[6a]C[6a,6a]N)(C[6a]N[6a]C){2|C<3>} +RUX C2 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]N){1|C<2>,1|H<1>,2|C<3>} +RUX C7 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(H){1|N<3>,2|C<3>,3|N<2>} +RUX C6 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(C[6a]C[6a]){2|H<1>,4|C<3>} +RUX C5 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2){1|H<1>,2|C<3>,2|N<2>} +RUX C4 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a])(H){4|C<3>} +RUX C1 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|N<3>} +RUX N1 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]C){1|C<2>,1|H<1>,2|C<3>} +RUX C C[6a](N[6a]C[6a,6a])(N[6a]C[6a])(CH3){1|N<3>,2|C<3>} +RUX C8 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RUX C12 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +RUX C11 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RUX C10 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RUX C9 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RUX N3 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>} +RUX O11 O(C) +RUX C13 C(O) +RUX C14 C(C[6a]N[6a]2)(H)3 +RUX O O(CC[5a]O) +RUX C15 C(C[5a]C[5a]2)(OC[6a])(O) +RUX C16 C[5a](C[5a]C[5a]H)2(COO){2|H<1>} +RUX C17 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +RUX C18 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +RUX C19 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +RUX C20 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +RUX O1 O(C[6a]C[6a]2)(CC[5a]O) +RUX C21 C[6a](C[6a]C[6a]O)2(OC){1|C<3>,2|H<1>} +RUX C22 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|H<1>,1|O<2>} +RUX O2 O(C[6a]C[6a]2)(CH3) +RUX C23 C(OC[6a])(H)3 +RUX C24 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +RUX C25 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|O<2>} +RUX C26 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +RUX C27 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|H<1>,1|O<2>} +RUX O3 O(C[6a]C[6a]2)(CH3) +RUX C28 C(OC[6a])(H)3 +RUX H1 H(NC[6a]H) +RUX H2 H(NC[6a]H) +RUX H3 H(C[6a]C[6a,6a]C[6a]) +RUX H4 H(C[6a]C[6a,6a]C[6a]) +RUX H5 H(C[6a]C[6a]2) +RUX H6 H(C[6a]C[6a]2) +RUX H7 H(C[6a]C[6a]2) +RUX H8 H(C[6a]C[6a]N[6a]) +RUX H12 H(CC[6a]HH) +RUX H13 H(CC[6a]HH) +RUX H14 H(CC[6a]HH) +RUX H15 H(C[5a]C[5a]2) +RUX H16 H(C[5a]C[5a]2) +RUX H17 H(C[5a]C[5a]2) +RUX H18 H(C[5a]C[5a]2) +RUX H19 H(CHHO) +RUX H20 H(CHHO) +RUX H21 H(CHHO) +RUX H22 H(C[6a]C[6a]2) +RUX H23 H(C[6a]C[6a]2) +RUX H24 H(C[6a]C[6a]2) +RUX H25 H(CHHO) +RUX H26 H(CHHO) +RUX H27 H(CHHO) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RUX N2 C3 deloc 1.355 0.020 1.355 0.020 -RUX C3 N aromatic 1.350 0.020 1.350 0.020 -RUX C3 C2 aromatic 1.390 0.020 1.390 0.020 -RUX N C aromatic 1.350 0.020 1.350 0.020 -RUX C2 C7 aromatic 1.390 0.020 1.390 0.020 -RUX C2 C1 aromatic 1.390 0.020 1.390 0.020 -RUX C7 C6 aromatic 1.390 0.020 1.390 0.020 -RUX C6 C5 aromatic 1.390 0.020 1.390 0.020 -RUX C6 C8 single 1.487 0.020 1.487 0.020 -RUX C4 C5 aromatic 1.390 0.020 1.390 0.020 -RUX C5 RU metal 2.119 0.020 2.119 0.020 -RUX C1 C4 aromatic 1.390 0.020 1.390 0.020 -RUX N1 C1 aromatic 1.350 0.020 1.350 0.020 -RUX C N1 aromatic 1.350 0.020 1.350 0.020 -RUX C14 C single 1.506 0.020 1.506 0.020 -RUX C8 C12 aromatic 1.390 0.020 1.390 0.020 -RUX C8 N3 single 1.410 0.020 1.410 0.020 -RUX C12 C11 aromatic 1.390 0.020 1.390 0.020 -RUX C11 C10 aromatic 1.390 0.020 1.390 0.020 -RUX C10 C9 aromatic 1.390 0.020 1.390 0.020 -RUX C9 N3 single 1.337 0.020 1.337 0.020 -RUX N3 RU single 2.213 0.020 2.213 0.020 -RUX O11 C13 triple 1.220 0.020 1.220 0.020 -RUX C13 RU metal 1.851 0.020 1.851 0.020 -RUX RU C16 single 2.061 0.020 2.061 0.020 -RUX RU C17 metal 2.108 0.020 2.108 0.020 -RUX RU C18 metal 2.127 0.020 2.127 0.020 -RUX RU C19 metal 2.097 0.020 2.097 0.020 -RUX RU C20 metal 2.085 0.020 2.085 0.020 -RUX C15 O double 1.220 0.020 1.220 0.020 -RUX C16 C15 single 1.507 0.020 1.507 0.020 -RUX O1 C15 single 1.454 0.020 1.454 0.020 -RUX C16 C17 single 1.524 0.020 1.524 0.020 -RUX C18 C16 single 1.524 0.020 1.524 0.020 -RUX C17 C20 single 1.524 0.020 1.524 0.020 -RUX C19 C18 single 1.524 0.020 1.524 0.020 -RUX C20 C19 single 1.524 0.020 1.524 0.020 -RUX C21 O1 single 1.370 0.020 1.370 0.020 -RUX C21 C22 aromatic 1.384 0.020 1.384 0.020 -RUX C27 C21 aromatic 1.384 0.020 1.384 0.020 -RUX O2 C22 single 1.370 0.020 1.370 0.020 -RUX C22 C24 aromatic 1.390 0.020 1.390 0.020 -RUX C23 O2 single 1.426 0.020 1.426 0.020 -RUX C24 C25 aromatic 1.390 0.020 1.390 0.020 -RUX C25 C26 aromatic 1.390 0.020 1.390 0.020 -RUX C26 C27 aromatic 1.390 0.020 1.390 0.020 -RUX O3 C27 single 1.370 0.020 1.370 0.020 -RUX C28 O3 single 1.426 0.020 1.426 0.020 -RUX HN2 N2 single 1.016 0.010 0.899 0.007 -RUX H7 C7 single 1.082 0.013 0.975 0.010 -RUX H12 C12 single 1.082 0.013 0.975 0.010 -RUX H11 C11 single 1.082 0.013 0.975 0.010 -RUX H10 C10 single 1.082 0.013 0.975 0.010 -RUX H9 C9 single 1.082 0.013 0.975 0.010 -RUX H141 C14 single 1.089 0.010 0.989 0.005 -RUX H142 C14 single 1.089 0.010 0.989 0.005 -RUX H143 C14 single 1.089 0.010 0.989 0.005 -RUX H17 C17 single 1.089 0.010 0.989 0.005 -RUX H18 C18 single 1.089 0.010 0.989 0.005 -RUX H19 C19 single 1.089 0.010 0.989 0.005 -RUX H20 C20 single 1.089 0.010 0.989 0.005 -RUX H231 C23 single 1.089 0.010 0.989 0.005 -RUX H232 C23 single 1.089 0.010 0.989 0.005 -RUX H233 C23 single 1.089 0.010 0.989 0.005 -RUX H24 C24 single 1.082 0.013 0.975 0.010 -RUX H25 C25 single 1.082 0.013 0.975 0.010 -RUX H26 C26 single 1.082 0.013 0.975 0.010 -RUX H281 C28 single 1.089 0.010 0.989 0.005 -RUX H282 C28 single 1.089 0.010 0.989 0.005 -RUX H283 C28 single 1.089 0.010 0.989 0.005 +RUX C5 RU SINGLE n 1.89 0.03 1.89 0.03 +RUX N3 RU SINGLE n 2.1 0.06 2.1 0.06 +RUX C13 RU SINGLE n 1.89 0.03 1.89 0.03 +RUX RU C16 SINGLE n 1.89 0.03 1.89 0.03 +RUX RU C17 SINGLE n 1.89 0.03 1.89 0.03 +RUX RU C18 SINGLE n 1.89 0.03 1.89 0.03 +RUX RU C19 SINGLE n 1.89 0.03 1.89 0.03 +RUX RU C20 SINGLE n 1.89 0.03 1.89 0.03 +RUX N2 C3 SINGLE n 1.339 0.0137 1.339 0.0137 +RUX C3 N DOUBLE y 1.340 0.0138 1.340 0.0138 +RUX C3 C2 SINGLE y 1.439 0.0100 1.439 0.0100 +RUX N C SINGLE y 1.336 0.0124 1.336 0.0124 +RUX C2 C7 DOUBLE y 1.414 0.0100 1.414 0.0100 +RUX C2 C1 SINGLE y 1.419 0.0100 1.419 0.0100 +RUX C7 C6 SINGLE y 1.382 0.0164 1.382 0.0164 +RUX C6 C5 DOUBLE y 1.391 0.0200 1.391 0.0200 +RUX C6 C8 SINGLE n 1.488 0.0100 1.488 0.0100 +RUX C5 C4 SINGLE y 1.391 0.0200 1.391 0.0200 +RUX C4 C1 DOUBLE y 1.416 0.0100 1.416 0.0100 +RUX C1 N1 SINGLE y 1.391 0.0100 1.391 0.0100 +RUX N1 C DOUBLE y 1.335 0.0100 1.335 0.0100 +RUX C C14 SINGLE n 1.495 0.0100 1.495 0.0100 +RUX C8 C12 DOUBLE y 1.389 0.0116 1.389 0.0116 +RUX C8 N3 SINGLE y 1.348 0.0131 1.348 0.0131 +RUX C12 C11 SINGLE y 1.380 0.0125 1.380 0.0125 +RUX C11 C10 DOUBLE y 1.373 0.0140 1.373 0.0140 +RUX C10 C9 SINGLE y 1.376 0.0147 1.376 0.0147 +RUX C9 N3 DOUBLE y 1.341 0.0161 1.341 0.0161 +RUX O11 C13 TRIPLE n 1.220 0.0200 1.220 0.0200 +RUX O C15 DOUBLE n 1.211 0.0167 1.211 0.0167 +RUX C15 C16 SINGLE n 1.458 0.0100 1.458 0.0100 +RUX C15 O1 SINGLE n 1.362 0.0100 1.362 0.0100 +RUX C16 C17 SINGLE y 1.391 0.0160 1.391 0.0160 +RUX C16 C18 SINGLE y 1.391 0.0160 1.391 0.0160 +RUX C17 C20 DOUBLE y 1.404 0.0200 1.404 0.0200 +RUX C18 C19 DOUBLE y 1.404 0.0200 1.404 0.0200 +RUX C19 C20 SINGLE y 1.411 0.0182 1.411 0.0182 +RUX O1 C21 SINGLE n 1.391 0.0154 1.391 0.0154 +RUX C21 C22 DOUBLE y 1.398 0.0193 1.398 0.0193 +RUX C21 C27 SINGLE y 1.398 0.0193 1.398 0.0193 +RUX C22 O2 SINGLE n 1.365 0.0105 1.365 0.0105 +RUX C22 C24 SINGLE y 1.393 0.0130 1.393 0.0130 +RUX O2 C23 SINGLE n 1.424 0.0142 1.424 0.0142 +RUX C24 C25 DOUBLE y 1.385 0.0128 1.385 0.0128 +RUX C25 C26 SINGLE y 1.385 0.0128 1.385 0.0128 +RUX C26 C27 DOUBLE y 1.393 0.0130 1.393 0.0130 +RUX C27 O3 SINGLE n 1.365 0.0105 1.365 0.0105 +RUX O3 C28 SINGLE n 1.424 0.0142 1.424 0.0142 +RUX N2 H1 SINGLE n 1.013 0.0120 0.875 0.0200 +RUX N2 H2 SINGLE n 1.013 0.0120 0.875 0.0200 +RUX C7 H3 SINGLE n 1.085 0.0150 0.946 0.0189 +RUX C4 H4 SINGLE n 1.085 0.0150 0.943 0.0200 +RUX C12 H5 SINGLE n 1.085 0.0150 0.943 0.0188 +RUX C11 H6 SINGLE n 1.085 0.0150 0.943 0.0195 +RUX C10 H7 SINGLE n 1.085 0.0150 0.943 0.0187 +RUX C9 H8 SINGLE n 1.085 0.0150 0.944 0.0200 +RUX C14 H12 SINGLE n 1.092 0.0100 0.969 0.0178 +RUX C14 H13 SINGLE n 1.092 0.0100 0.969 0.0178 +RUX C14 H14 SINGLE n 1.092 0.0100 0.969 0.0178 +RUX C17 H15 SINGLE n 1.085 0.0150 0.943 0.0157 +RUX C18 H16 SINGLE n 1.085 0.0150 0.943 0.0157 +RUX C19 H17 SINGLE n 1.085 0.0150 0.941 0.0156 +RUX C20 H18 SINGLE n 1.085 0.0150 0.941 0.0156 +RUX C23 H19 SINGLE n 1.092 0.0100 0.971 0.0159 +RUX C23 H20 SINGLE n 1.092 0.0100 0.971 0.0159 +RUX C23 H21 SINGLE n 1.092 0.0100 0.971 0.0159 +RUX C24 H22 SINGLE n 1.085 0.0150 0.943 0.0190 +RUX C25 H23 SINGLE n 1.085 0.0150 0.945 0.0146 +RUX C26 H24 SINGLE n 1.085 0.0150 0.943 0.0190 +RUX C28 H25 SINGLE n 1.092 0.0100 0.971 0.0159 +RUX C28 H26 SINGLE n 1.092 0.0100 0.971 0.0159 +RUX C28 H27 SINGLE n 1.092 0.0100 0.971 0.0159 loop_ _chem_comp_angle.comp_id @@ -243,150 +319,139 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RUX O C15 O1 119.000 3.000 -RUX O C15 C16 120.500 3.000 -RUX O1 C15 C16 120.000 3.000 -RUX C15 O1 C21 120.000 3.000 -RUX O1 C21 C27 120.000 3.000 -RUX O1 C21 C22 120.000 3.000 -RUX C27 C21 C22 120.000 3.000 -RUX C21 C27 O3 120.000 3.000 -RUX C21 C27 C26 120.000 3.000 -RUX O3 C27 C26 120.000 3.000 -RUX C27 O3 C28 120.000 3.000 -RUX O3 C28 H283 109.470 3.000 -RUX O3 C28 H282 109.470 3.000 -RUX O3 C28 H281 109.470 3.000 -RUX H283 C28 H282 109.470 3.000 -RUX H283 C28 H281 109.470 3.000 -RUX H282 C28 H281 109.470 3.000 -RUX C27 C26 H26 120.000 3.000 -RUX C27 C26 C25 120.000 3.000 -RUX H26 C26 C25 120.000 3.000 -RUX C26 C25 H25 120.000 3.000 -RUX C26 C25 C24 120.000 3.000 -RUX H25 C25 C24 120.000 3.000 -RUX C25 C24 H24 120.000 3.000 -RUX C25 C24 C22 120.000 3.000 -RUX H24 C24 C22 120.000 3.000 -RUX C24 C22 O2 120.000 3.000 -RUX C24 C22 C21 120.000 3.000 -RUX O2 C22 C21 120.000 3.000 -RUX C22 O2 C23 120.000 3.000 -RUX O2 C23 H233 109.470 3.000 -RUX O2 C23 H232 109.470 3.000 -RUX O2 C23 H231 109.470 3.000 -RUX H233 C23 H232 109.470 3.000 -RUX H233 C23 H231 109.470 3.000 -RUX H232 C23 H231 109.470 3.000 -RUX C15 C16 C18 126.000 3.000 -RUX C15 C16 RU 109.500 3.000 -RUX C15 C16 C17 126.000 3.000 -RUX RU C16 C17 70.233 3.000 -RUX C18 C16 RU 71.000 3.000 -RUX C18 C16 C17 108.000 3.000 -RUX C16 C18 H18 126.000 3.000 -RUX C16 C18 C19 108.000 3.000 -RUX C16 C18 RU 66.351 3.000 -RUX H18 C18 C19 126.000 3.000 -RUX H18 C18 RU 109.500 3.000 -RUX C19 C18 RU 67.817 3.000 -RUX C18 C19 H19 126.000 3.000 -RUX C18 C19 C20 108.000 3.000 -RUX C18 C19 RU 69.894 3.000 -RUX H19 C19 C20 126.000 3.000 -RUX H19 C19 RU 109.500 3.000 -RUX C20 C19 RU 68.210 3.000 -RUX C19 C20 H20 126.000 3.000 -RUX C19 C20 C17 108.000 3.000 -RUX C19 C20 RU 69.053 3.000 -RUX H20 C20 C17 126.000 3.000 -RUX H20 C20 RU 109.500 3.000 -RUX C17 C20 RU 69.494 3.000 -RUX C20 C17 H17 126.000 3.000 -RUX C20 C17 RU 67.888 3.000 -RUX C20 C17 C16 108.000 3.000 -RUX RU C17 C16 66.899 3.000 -RUX H17 C17 RU 109.500 3.000 -RUX H17 C17 C16 126.000 3.000 -RUX C20 RU N3 108.976 3.000 -RUX C20 RU C13 158.724 3.000 -RUX C20 RU C5 92.928 3.000 -RUX C20 RU C16 67.563 3.000 -RUX C20 RU C17 42.618 3.000 -RUX C20 RU C18 69.393 3.000 -RUX C20 RU C19 42.737 3.000 -RUX N3 RU C13 91.702 3.000 -RUX N3 RU C5 76.476 3.000 -RUX C13 RU C5 86.957 3.000 -RUX C16 RU C17 42.868 3.000 -RUX C16 RU C18 42.649 3.000 -RUX C17 RU C18 70.138 3.000 -RUX C16 RU C19 66.999 3.000 -RUX C17 RU C19 69.934 3.000 -RUX C18 RU C19 42.290 3.000 -RUX N3 RU C16 114.797 3.000 -RUX C13 RU C16 108.847 3.000 -RUX C5 RU C16 159.513 3.000 -RUX N3 RU C17 91.741 3.000 -RUX C13 RU C17 146.121 3.000 -RUX C5 RU C17 126.537 3.000 -RUX N3 RU C18 154.733 3.000 -RUX C13 RU C18 94.106 3.000 -RUX C5 RU C18 128.347 3.000 -RUX N3 RU C19 149.251 3.000 -RUX C13 RU C19 117.428 3.000 -RUX C5 RU C19 94.430 3.000 -RUX RU N3 C9 120.000 3.000 -RUX RU N3 C8 120.000 3.000 -RUX C9 N3 C8 120.000 3.000 -RUX N3 C9 H9 120.000 3.000 -RUX N3 C9 C10 120.000 3.000 -RUX H9 C9 C10 120.000 3.000 -RUX C9 C10 H10 120.000 3.000 -RUX C9 C10 C11 120.000 3.000 -RUX H10 C10 C11 120.000 3.000 -RUX C10 C11 H11 120.000 3.000 -RUX C10 C11 C12 120.000 3.000 -RUX H11 C11 C12 120.000 3.000 -RUX C11 C12 H12 120.000 3.000 -RUX C11 C12 C8 120.000 3.000 -RUX H12 C12 C8 120.000 3.000 -RUX N3 C8 C6 120.000 3.000 -RUX N3 C8 C12 120.000 3.000 -RUX C6 C8 C12 120.000 3.000 -RUX C8 C6 C7 120.000 3.000 -RUX C8 C6 C5 120.000 3.000 -RUX C7 C6 C5 120.000 3.000 -RUX C6 C7 H7 120.000 3.000 -RUX C6 C7 C2 120.000 3.000 -RUX H7 C7 C2 120.000 3.000 -RUX RU C13 O11 180.000 1.000 -RUX RU C5 C4 120.000 3.000 -RUX RU C5 C6 120.000 3.000 -RUX C4 C5 C6 120.000 3.000 -RUX C5 C4 C1 120.000 3.000 -RUX C4 C1 N1 120.000 3.000 -RUX C4 C1 C2 120.000 3.000 -RUX N1 C1 C2 120.000 3.000 -RUX C1 N1 C 120.000 3.000 -RUX N1 C C14 120.000 3.000 -RUX N1 C N 120.000 3.000 -RUX C14 C N 120.000 3.000 -RUX C C14 H143 109.470 3.000 -RUX C C14 H142 109.470 3.000 -RUX C C14 H141 109.470 3.000 -RUX H143 C14 H142 109.470 3.000 -RUX H143 C14 H141 109.470 3.000 -RUX H142 C14 H141 109.470 3.000 -RUX C N C3 120.000 3.000 -RUX C1 C2 C3 120.000 3.000 -RUX C1 C2 C7 120.000 3.000 -RUX C3 C2 C7 120.000 3.000 -RUX C2 C3 N2 120.000 3.000 -RUX C2 C3 N 120.000 3.000 -RUX N2 C3 N 120.000 3.000 -RUX C3 N2 HN2 120.000 3.000 +RUX RU C5 C6 119.9305 5.0 +RUX RU C5 C4 119.9305 5.0 +RUX RU N3 C8 121.0725 5.0 +RUX RU N3 C9 121.0725 5.0 +RUX RU C13 O11 180.00 5.0 +RUX C3 N2 H1 120.200 1.50 +RUX C3 N2 H2 120.200 1.50 +RUX H1 N2 H2 119.599 3.00 +RUX N2 C3 N 116.871 2.23 +RUX N2 C3 C2 122.047 1.50 +RUX N C3 C2 121.082 1.50 +RUX C3 N C 118.382 2.37 +RUX C3 C2 C7 123.765 1.50 +RUX C3 C2 C1 116.814 1.50 +RUX C7 C2 C1 119.421 1.50 +RUX C2 C7 C6 120.243 2.71 +RUX C2 C7 H3 119.610 1.50 +RUX C6 C7 H3 120.146 1.50 +RUX C7 C6 C5 120.139 1.75 +RUX C7 C6 C8 119.794 1.50 +RUX C5 C6 C8 120.067 1.77 +RUX C6 C5 C4 120.139 3.00 +RUX C5 C4 C1 120.139 1.75 +RUX C5 C4 H4 120.374 1.50 +RUX C1 C4 H4 119.487 1.50 +RUX C2 C1 C4 119.918 3.00 +RUX C2 C1 N1 121.757 1.50 +RUX C4 C1 N1 118.325 3.00 +RUX C1 N1 C 117.135 1.50 +RUX N C N1 124.830 1.50 +RUX N C C14 117.965 1.50 +RUX N1 C C14 117.205 1.50 +RUX C6 C8 C12 121.708 1.50 +RUX C6 C8 N3 116.843 1.81 +RUX C12 C8 N3 121.448 1.50 +RUX C8 C12 C11 119.290 1.50 +RUX C8 C12 H5 120.202 1.50 +RUX C11 C12 H5 120.508 1.50 +RUX C12 C11 C10 119.268 1.50 +RUX C12 C11 H6 120.272 1.50 +RUX C10 C11 H6 120.459 1.50 +RUX C11 C10 C9 118.490 1.50 +RUX C11 C10 H7 120.818 1.50 +RUX C9 C10 H7 120.683 1.50 +RUX C10 C9 N3 123.660 1.50 +RUX C10 C9 H8 118.470 1.50 +RUX N3 C9 H8 117.868 1.86 +RUX C8 N3 C9 117.855 1.50 +RUX C C14 H12 109.492 1.50 +RUX C C14 H13 109.492 1.50 +RUX C C14 H14 109.492 1.50 +RUX H12 C14 H13 109.432 2.61 +RUX H12 C14 H14 109.432 2.61 +RUX H13 C14 H14 109.432 2.61 +RUX O C15 C16 122.841 1.86 +RUX O C15 O1 121.486 1.68 +RUX C16 C15 O1 115.673 3.00 +RUX C15 C16 C17 126.159 3.00 +RUX C15 C16 C18 126.159 3.00 +RUX C17 C16 C18 107.682 2.33 +RUX C16 C17 C20 108.153 1.50 +RUX C16 C17 H15 125.505 3.00 +RUX C20 C17 H15 126.343 2.30 +RUX C16 C18 C19 108.153 1.50 +RUX C16 C18 H16 125.505 3.00 +RUX C19 C18 H16 126.343 2.30 +RUX C18 C19 C20 108.006 1.50 +RUX C18 C19 H17 125.997 2.30 +RUX C20 C19 H17 125.997 2.30 +RUX C17 C20 C19 108.006 1.50 +RUX C17 C20 H18 125.997 2.30 +RUX C19 C20 H18 125.997 2.30 +RUX C15 O1 C21 117.863 1.68 +RUX O1 C21 C22 120.269 2.49 +RUX O1 C21 C27 120.269 2.49 +RUX C22 C21 C27 119.462 1.50 +RUX C21 C22 O2 115.345 1.50 +RUX C21 C22 C24 119.589 1.50 +RUX O2 C22 C24 125.074 1.50 +RUX C22 O2 C23 117.201 1.50 +RUX O2 C23 H19 109.437 1.50 +RUX O2 C23 H20 109.437 1.50 +RUX O2 C23 H21 109.437 1.50 +RUX H19 C23 H20 109.501 1.55 +RUX H19 C23 H21 109.501 1.55 +RUX H20 C23 H21 109.501 1.55 +RUX C22 C24 C25 120.034 1.50 +RUX C22 C24 H22 119.817 1.50 +RUX C25 C24 H22 120.149 1.50 +RUX C24 C25 C26 121.292 1.50 +RUX C24 C25 H23 119.354 1.50 +RUX C26 C25 H23 119.354 1.50 +RUX C25 C26 C27 120.034 1.50 +RUX C25 C26 H24 120.149 1.50 +RUX C27 C26 H24 119.817 1.50 +RUX C21 C27 C26 119.580 1.50 +RUX C21 C27 O3 115.354 1.50 +RUX C26 C27 O3 125.074 1.50 +RUX C27 O3 C28 117.201 1.50 +RUX O3 C28 H25 109.437 1.50 +RUX O3 C28 H26 109.437 1.50 +RUX O3 C28 H27 109.437 1.50 +RUX H25 C28 H26 109.501 1.55 +RUX H25 C28 H27 109.501 1.55 +RUX H26 C28 H27 109.501 1.55 +RUX C5 RU C17 138.59 5.0 +RUX C5 RU C18 123.52 5.0 +RUX C5 RU C19 92.48 5.0 +RUX C5 RU C20 99.52 5.0 +RUX C5 RU N3 75.52 5.0 +RUX C5 RU C13 75.52 5.0 +RUX C5 RU C16 171.52 5.0 +RUX C17 RU C18 84.52 5.0 +RUX C17 RU C19 84.52 5.0 +RUX C17 RU C20 49.12 5.0 +RUX C17 RU N3 90.0 5.0 +RUX C17 RU C13 138.59 5.0 +RUX C17 RU C16 49.12 5.0 +RUX C18 RU C19 49.12 5.0 +RUX C18 RU C20 84.52 5.0 +RUX C18 RU N3 154.76 5.0 +RUX C18 RU C13 92.48 5.0 +RUX C18 RU C16 49.12 5.0 +RUX C19 RU C20 49.12 5.0 +RUX C19 RU N3 154.76 5.0 +RUX C19 RU C13 123.52 5.0 +RUX C19 RU C16 84.52 5.0 +RUX C20 RU N3 110.21 5.0 +RUX C20 RU C13 171.52 5.0 +RUX C20 RU C16 84.52 5.0 +RUX N3 RU C13 75.52 5.0 +RUX N3 RU C16 110.21 5.0 +RUX C13 RU C16 99.52 5.0 loop_ _chem_comp_tor.comp_id @@ -398,116 +463,163 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RUX var_1 O C15 O1 C21 -3.971 20.000 3 -RUX var_2 C15 O1 C21 C27 -91.735 20.000 3 -RUX CONST_1 O1 C21 C22 C24 0.000 0.000 0 -RUX CONST_2 O1 C21 C27 C26 0.000 0.000 0 -RUX var_3 C21 C27 O3 C28 -141.595 20.000 3 -RUX var_4 C27 O3 C28 H281 180.000 20.000 3 -RUX CONST_3 C21 C27 C26 C25 0.000 0.000 0 -RUX CONST_4 C27 C26 C25 C24 0.000 0.000 0 -RUX CONST_5 C26 C25 C24 C22 0.000 0.000 0 -RUX CONST_6 C25 C24 C22 O2 0.000 0.000 0 -RUX var_5 C24 C22 O2 C23 100.686 20.000 3 -RUX var_6 C22 O2 C23 H231 180.000 20.000 3 -RUX var_7 O C15 C16 C18 -7.870 20.000 3 -RUX var_8 C15 C16 C17 C20 -178.632 20.000 3 -RUX var_9 C15 C16 C18 C19 178.639 20.000 3 -RUX var_10 C16 C18 C19 C20 180.000 20.000 3 -RUX var_11 C18 C19 C20 RU 180.000 20.000 3 -RUX var_12 C19 C20 C17 RU 180.000 20.000 3 -RUX var_13 C19 C20 RU C5 -93.379 20.000 3 -RUX var_14 C20 RU C16 C15 158.829 20.000 3 -RUX var_15 C20 RU C18 C16 79.218 20.000 3 -RUX var_16 C20 RU C19 C18 120.561 20.000 3 -RUX var_17 C20 RU N3 C8 90.482 20.000 3 -RUX CONST_7 RU N3 C9 C10 0.000 0.000 0 -RUX CONST_8 N3 C9 C10 C11 0.000 0.000 0 -RUX CONST_9 C9 C10 C11 C12 0.000 0.000 0 -RUX CONST_10 C10 C11 C12 C8 0.000 0.000 0 -RUX CONST_11 RU N3 C8 C6 0.000 0.000 0 -RUX CONST_12 N3 C8 C12 C11 0.000 0.000 0 -RUX CONST_13 N3 C8 C6 C7 0.000 0.000 0 -RUX CONST_14 C8 C6 C5 RU 0.000 0.000 0 -RUX CONST_15 C8 C6 C7 C2 0.000 0.000 0 -RUX var_18 C20 RU C13 O11 74.061 20.000 3 -RUX var_19 C20 RU C5 C4 65.182 20.000 3 -RUX CONST_16 RU C5 C4 C1 175.103 0.000 0 -RUX CONST_17 C5 C4 C1 C2 6.348 0.000 0 -RUX CONST_18 C4 C1 N1 C 180.000 0.000 0 -RUX CONST_19 C1 N1 C N 0.000 0.000 0 -RUX var_20 N1 C C14 H141 180.000 20.000 3 -RUX CONST_20 N1 C N C3 0.000 0.000 0 -RUX CONST_21 C4 C1 C2 C3 176.233 0.000 0 -RUX CONST_22 C1 C2 C7 C6 180.000 0.000 0 -RUX CONST_23 C1 C2 C3 N2 180.000 0.000 0 -RUX CONST_24 C2 C3 N C 0.000 0.000 0 -RUX CONST_25 C2 C3 N2 HN2 180.000 0.000 0 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -RUX chir_01 C16 RU C15 C17 positiv -RUX chir_02 C17 RU C16 C20 negativ -RUX chir_03 C18 RU C16 C19 positiv -RUX chir_04 C19 RU C18 C20 positiv -RUX chir_05 C20 RU C17 C19 negativ +RUX sp2_sp2_1 N C3 N2 H1 0.000 5.0 2 +RUX sp2_sp3_1 N C C14 H12 150.000 20.0 6 +RUX const_0 C11 C12 C8 C6 180.000 0.0 1 +RUX const_1 C6 C8 N3 C9 180.000 0.0 1 +RUX const_2 C10 C11 C12 C8 0.000 0.0 1 +RUX const_3 C9 C10 C11 C12 0.000 0.0 1 +RUX const_4 C11 C10 C9 N3 0.000 0.0 1 +RUX const_5 C10 C9 N3 C8 0.000 0.0 1 +RUX const_6 N2 C3 N C 180.000 0.0 1 +RUX const_7 C7 C2 C3 N2 0.000 0.0 1 +RUX sp2_sp2_2 O C15 C16 C17 0.000 5.0 2 +RUX sp2_sp2_3 O C15 O1 C21 180.000 5.0 2 +RUX const_8 C15 C16 C17 C20 180.000 0.0 1 +RUX const_9 C15 C16 C18 C19 180.000 0.0 1 +RUX const_10 C16 C17 C20 C19 0.000 0.0 1 +RUX const_11 C16 C18 C19 C20 0.000 0.0 1 +RUX const_12 C18 C19 C20 C17 0.000 0.0 1 +RUX sp2_sp2_4 C22 C21 O1 C15 180.000 5.0 2 +RUX const_13 O1 C21 C22 O2 0.000 0.0 1 +RUX const_14 O1 C21 C27 O3 0.000 0.0 1 +RUX sp2_sp2_5 C21 C22 O2 C23 180.000 5.0 2 +RUX const_15 O2 C22 C24 C25 180.000 0.0 1 +RUX const_16 C14 C N C3 180.000 0.0 1 +RUX sp2_sp3_2 H19 C23 O2 C22 -60.000 20.0 3 +RUX const_17 C22 C24 C25 C26 0.000 0.0 1 +RUX const_18 C24 C25 C26 C27 0.000 0.0 1 +RUX const_19 C25 C26 C27 O3 180.000 0.0 1 +RUX sp2_sp2_6 C21 C27 O3 C28 180.000 5.0 2 +RUX sp2_sp3_3 H25 C28 O3 C27 -60.000 20.0 3 +RUX const_20 C3 C2 C7 C6 180.000 0.0 1 +RUX const_21 C4 C1 C2 C3 180.000 0.0 1 +RUX const_22 C5 C6 C7 C2 0.000 0.0 1 +RUX sp2_sp2_7 C7 C6 C8 C12 180.000 5.0 2 +RUX const_23 C4 C5 C6 C7 0.000 0.0 1 +RUX const_24 C1 C4 C5 C6 0.000 0.0 1 +RUX const_25 C2 C1 C4 C5 0.000 0.0 1 +RUX const_26 C2 C1 N1 C 0.000 0.0 1 +RUX const_27 C14 C N1 C1 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RUX plan-1 N2 0.020 -RUX plan-1 C3 0.020 -RUX plan-1 HN2 0.020 -RUX plan-1 N 0.020 -RUX plan-1 C2 0.020 -RUX plan-1 N1 0.020 -RUX plan-1 C 0.020 -RUX plan-1 C7 0.020 -RUX plan-1 C1 0.020 -RUX plan-1 C6 0.020 -RUX plan-1 C5 0.020 -RUX plan-1 C4 0.020 -RUX plan-1 H7 0.020 -RUX plan-1 C8 0.020 -RUX plan-1 RU 0.020 +RUX plan-8 RU 0.060 +RUX plan-8 C5 0.060 +RUX plan-8 C6 0.060 +RUX plan-8 C4 0.060 +RUX plan-9 RU 0.060 +RUX plan-9 N3 0.060 +RUX plan-9 C8 0.060 +RUX plan-9 C9 0.060 +RUX plan-1 C 0.020 +RUX plan-1 C1 0.020 RUX plan-1 C14 0.020 -RUX plan-1 C12 0.020 -RUX plan-1 N3 0.020 -RUX plan-1 C11 0.020 -RUX plan-1 C10 0.020 -RUX plan-1 C9 0.020 -RUX plan-1 H12 0.020 -RUX plan-1 H11 0.020 -RUX plan-1 H10 0.020 -RUX plan-1 H9 0.020 -RUX plan-2 C13 0.020 -RUX plan-2 O11 0.020 -RUX plan-2 RU 0.020 +RUX plan-1 C2 0.020 +RUX plan-1 C3 0.020 +RUX plan-1 C4 0.020 +RUX plan-1 C7 0.020 +RUX plan-1 N 0.020 +RUX plan-1 N1 0.020 +RUX plan-1 N2 0.020 +RUX plan-2 C10 0.020 +RUX plan-2 C11 0.020 +RUX plan-2 C12 0.020 +RUX plan-2 C6 0.020 +RUX plan-2 C8 0.020 +RUX plan-2 C9 0.020 +RUX plan-2 H5 0.020 +RUX plan-2 H6 0.020 +RUX plan-2 H7 0.020 +RUX plan-2 H8 0.020 +RUX plan-2 N3 0.020 RUX plan-3 C15 0.020 -RUX plan-3 O 0.020 RUX plan-3 C16 0.020 -RUX plan-3 O1 0.020 RUX plan-3 C17 0.020 RUX plan-3 C18 0.020 RUX plan-3 C19 0.020 RUX plan-3 C20 0.020 +RUX plan-3 H15 0.020 +RUX plan-3 H16 0.020 +RUX plan-3 H17 0.020 +RUX plan-3 H18 0.020 RUX plan-4 C21 0.020 -RUX plan-4 O1 0.020 RUX plan-4 C22 0.020 -RUX plan-4 C27 0.020 RUX plan-4 C24 0.020 RUX plan-4 C25 0.020 RUX plan-4 C26 0.020 -RUX plan-4 O2 0.020 +RUX plan-4 C27 0.020 +RUX plan-4 H22 0.020 +RUX plan-4 H23 0.020 RUX plan-4 H24 0.020 -RUX plan-4 H25 0.020 -RUX plan-4 H26 0.020 -RUX plan-4 O3 0.020 +RUX plan-4 O1 0.020 +RUX plan-4 O2 0.020 +RUX plan-4 O3 0.020 +RUX plan-5 C1 0.020 +RUX plan-5 C2 0.020 +RUX plan-5 C3 0.020 +RUX plan-5 C4 0.020 +RUX plan-5 C5 0.020 +RUX plan-5 C6 0.020 +RUX plan-5 C7 0.020 +RUX plan-5 C8 0.020 +RUX plan-5 H3 0.020 +RUX plan-5 H4 0.020 +RUX plan-5 N1 0.020 +RUX plan-6 C3 0.020 +RUX plan-6 H1 0.020 +RUX plan-6 H2 0.020 +RUX plan-6 N2 0.020 +RUX plan-7 C15 0.020 +RUX plan-7 C16 0.020 +RUX plan-7 O 0.020 +RUX plan-7 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RUX ring-1 C3 YES +RUX ring-1 N YES +RUX ring-1 C2 YES +RUX ring-1 C1 YES +RUX ring-1 N1 YES +RUX ring-1 C YES +RUX ring-2 C8 YES +RUX ring-2 C12 YES +RUX ring-2 C11 YES +RUX ring-2 C10 YES +RUX ring-2 C9 YES +RUX ring-2 N3 YES +RUX ring-3 C16 YES +RUX ring-3 C17 YES +RUX ring-3 C18 YES +RUX ring-3 C19 YES +RUX ring-3 C20 YES +RUX ring-4 C21 YES +RUX ring-4 C22 YES +RUX ring-4 C24 YES +RUX ring-4 C25 YES +RUX ring-4 C26 YES +RUX ring-4 C27 YES +RUX ring-5 C2 YES +RUX ring-5 C7 YES +RUX ring-5 C6 YES +RUX ring-5 C5 YES +RUX ring-5 C4 YES +RUX ring-5 C1 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RUX acedrg 311 'dictionary generator' +RUX 'acedrg_database' 12 'data source' +RUX rdkit 2019.09.1 'Chemoinformatics tool' +RUX servalcat 0.4.93 'optimization tool' +RUX metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/S18.cif b/s/S18.cif new file mode 100644 index 000000000..f20138dbd --- /dev/null +++ b/s/S18.cif @@ -0,0 +1,577 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +S18 S18 . NON-POLYMER 74 38 . + +data_comp_S18 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +S18 CU1 CU1 CU CU 1.00 24.173 25.312 -17.281 +S18 O1 O1 O O 0 14.392 30.245 -8.177 +S18 C1 C1 C CR5 0 15.558 29.929 -8.454 +S18 N2 N2 N NH1 0 15.987 29.441 -9.633 +S18 N1 N1 N NH1 0 16.619 30.020 -7.633 +S18 C2 C2 C CH1 0 17.846 29.532 -8.224 +S18 C4 C4 C CH1 0 17.412 29.189 -9.674 +S18 C3 C3 C CH2 0 18.378 28.271 -7.542 +S18 S1 S1 S S2 0 17.599 26.891 -8.371 +S18 C5 C5 C CH1 0 17.849 27.712 -9.975 +S18 C6 C6 C CH2 0 17.174 26.968 -11.133 +S18 C7 C7 C CH2 0 17.801 25.627 -11.538 +S18 C8 C8 C CH2 0 17.445 25.103 -12.947 +S18 C9 C9 C CH2 0 18.488 24.221 -13.641 +S18 C10 C10 C C 0 19.724 24.983 -14.072 +S18 O2 O2 O O 0 19.628 25.912 -14.890 +S18 N3 N3 N NH1 0 20.903 24.654 -13.509 +S18 C11 C11 C CH2 0 22.159 25.406 -13.644 +S18 C12 C12 C CH2 0 22.880 25.116 -14.963 +S18 C13 C13 C CH2 0 25.184 26.138 -14.763 +S18 C14 C14 C CH2 0 26.459 26.273 -15.604 +S18 C15 C15 C CR6 0 26.862 24.970 -16.242 +S18 C19 C19 C CR16 0 28.036 24.307 -15.885 +S18 C18 C18 C CR16 0 28.360 23.118 -16.510 +S18 C17 C17 C CR16 0 27.517 22.617 -17.472 +S18 C16 C16 C CR16 0 26.380 23.323 -17.780 +S18 N5 N5 N NRD6 1 26.036 24.476 -17.184 +S18 N7 N7 N NSP -1 23.233 23.655 -17.834 +S18 N8 N8 N NSP 1 22.705 22.704 -18.140 +S18 N9 N9 N NSP -1 22.188 21.747 -18.447 +S18 N4 N4 N N30 1 23.864 26.128 -15.488 +S18 C20 C20 C CH2 0 23.371 27.504 -15.860 +S18 C21 C21 C CH2 0 22.119 27.708 -16.724 +S18 C22 C22 C CR6 0 22.342 27.443 -18.191 +S18 N6 N6 N NRD6 1 23.166 26.435 -18.544 +S18 C26 C26 C CR16 0 21.675 28.200 -19.155 +S18 C25 C25 C CR16 0 21.881 27.931 -20.494 +S18 C24 C24 C CR16 0 22.730 26.914 -20.849 +S18 C23 C23 C CR16 0 23.346 26.198 -19.853 +S18 H1 H1 H H 0 15.445 29.312 -10.293 +S18 H2 H2 H H 0 16.556 30.342 -6.834 +S18 H3 H3 H H 0 18.531 30.242 -8.223 +S18 H4 H4 H H 0 17.840 29.807 -10.313 +S18 H5 H5 H H 0 19.363 28.218 -7.631 +S18 H6 H6 H H 0 18.146 28.273 -6.580 +S18 H7 H7 H H 0 18.833 27.723 -10.160 +S18 H8 H8 H H 0 16.239 26.808 -10.890 +S18 H9 H9 H H 0 17.173 27.561 -11.915 +S18 H10 H10 H H 0 18.780 25.703 -11.470 +S18 H11 H11 H H 0 17.528 24.947 -10.884 +S18 H12 H12 H H 0 16.609 24.592 -12.875 +S18 H13 H13 H H 0 17.259 25.870 -13.532 +S18 H14 H14 H H 0 18.745 23.494 -13.033 +S18 H15 H15 H H 0 18.077 23.813 -14.433 +S18 H16 H16 H H 0 20.950 23.926 -13.024 +S18 H17 H17 H H 0 21.961 26.361 -13.578 +S18 H18 H18 H H 0 22.748 25.173 -12.898 +S18 H19 H19 H H 0 23.343 24.255 -14.864 +S18 H20 H20 H H 0 22.194 24.979 -15.649 +S18 H21 H21 H H 0 25.263 25.309 -14.242 +S18 H22 H22 H H 0 25.172 26.876 -14.116 +S18 H23 H23 H H 0 26.318 26.939 -16.307 +S18 H24 H24 H H 0 27.188 26.595 -15.035 +S18 H25 H25 H H 0 28.594 24.664 -15.231 +S18 H26 H26 H H 0 29.150 22.656 -16.278 +S18 H27 H27 H H 0 27.715 21.808 -17.913 +S18 H28 H28 H H 0 25.803 22.976 -18.439 +S18 H30 H30 H H 0 23.219 27.990 -15.021 +S18 H31 H31 H H 0 24.105 27.966 -16.320 +S18 H32 H32 H H 0 21.402 27.126 -16.408 +S18 H33 H33 H H 0 21.811 28.631 -16.614 +S18 H34 H34 H H 0 21.104 28.886 -18.894 +S18 H35 H35 H H 0 21.442 28.442 -21.156 +S18 H36 H36 H H 0 22.888 26.710 -21.756 +S18 H37 H37 H H 0 23.930 25.500 -20.098 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +S18 O1 O(C[5]N[5]2) +S18 C1 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +S18 N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +S18 N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +S18 C2 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +S18 C4 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +S18 C3 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +S18 S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +S18 C5 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +S18 C6 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +S18 C7 C(CC[5]HH)(CCHH)(H)2 +S18 C8 C(CCHH)2(H)2 +S18 C9 C(CCHH)(CNO)(H)2 +S18 C10 C(CCHH)(NCH)(O) +S18 O2 O(CCN) +S18 N3 N(CCHH)(CCO)(H) +S18 C11 C(CHHN)(NCH)(H)2 +S18 C12 C(CHHN)(NCC)(H)2 +S18 C13 C(CC[6a]HH)(NCC)(H)2 +S18 C14 C(C[6a]C[6a]N[6a])(CHHN)(H)2 +S18 C15 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>} +S18 C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +S18 C18 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +S18 C17 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +S18 C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +S18 N5 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +S18 N7 N(NN) +S18 N8 N(N)2 +S18 N9 N(NN) +S18 N4 N(CCHH)3 +S18 C20 C(CC[6a]HH)(NCC)(H)2 +S18 C21 C(C[6a]C[6a]N[6a])(CHHN)(H)2 +S18 C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>} +S18 N6 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +S18 C26 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +S18 C25 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +S18 C24 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +S18 C23 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +S18 H1 H(N[5]C[5,5]C[5]) +S18 H2 H(N[5]C[5,5]C[5]) +S18 H3 H(C[5,5]C[5,5]C[5]N[5]) +S18 H4 H(C[5,5]C[5,5]C[5]N[5]) +S18 H5 H(C[5]C[5,5]S[5]H) +S18 H6 H(C[5]C[5,5]S[5]H) +S18 H7 H(C[5]C[5,5]S[5]C) +S18 H8 H(CC[5]CH) +S18 H9 H(CC[5]CH) +S18 H10 H(CCCH) +S18 H11 H(CCCH) +S18 H12 H(CCCH) +S18 H13 H(CCCH) +S18 H14 H(CCCH) +S18 H15 H(CCCH) +S18 H16 H(NCC) +S18 H17 H(CCHN) +S18 H18 H(CCHN) +S18 H19 H(CCHN) +S18 H20 H(CCHN) +S18 H21 H(CCHN) +S18 H22 H(CCHN) +S18 H23 H(CC[6a]CH) +S18 H24 H(CC[6a]CH) +S18 H25 H(C[6a]C[6a]2) +S18 H26 H(C[6a]C[6a]2) +S18 H27 H(C[6a]C[6a]2) +S18 H28 H(C[6a]C[6a]N[6a]) +S18 H30 H(CCHN) +S18 H31 H(CCHN) +S18 H32 H(CC[6a]CH) +S18 H33 H(CC[6a]CH) +S18 H34 H(C[6a]C[6a]2) +S18 H35 H(C[6a]C[6a]2) +S18 H36 H(C[6a]C[6a]2) +S18 H37 H(C[6a]C[6a]N[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +S18 N6 CU1 SINGLE n 1.97 0.05 1.97 0.05 +S18 N7 CU1 SINGLE n 1.97 0.05 1.97 0.05 +S18 CU1 N5 SINGLE n 2.030 0.04 2.030 0.04 +S18 CU1 N4 SINGLE n 1.97 0.05 1.97 0.05 +S18 C25 C24 DOUBLE y 1.373 0.0137 1.373 0.0137 +S18 C24 C23 SINGLE y 1.373 0.0197 1.373 0.0197 +S18 C26 C25 SINGLE y 1.381 0.0133 1.381 0.0133 +S18 N6 C23 DOUBLE y 1.342 0.0111 1.342 0.0111 +S18 C22 C26 DOUBLE y 1.394 0.0100 1.394 0.0100 +S18 C22 N6 SINGLE y 1.347 0.0100 1.347 0.0100 +S18 N8 N9 DOUBLE n 1.130 0.0197 1.130 0.0197 +S18 N7 N8 DOUBLE n 1.130 0.0197 1.130 0.0197 +S18 C21 C22 SINGLE n 1.503 0.0100 1.503 0.0100 +S18 C17 C16 DOUBLE y 1.373 0.0197 1.373 0.0197 +S18 C16 N5 SINGLE y 1.342 0.0111 1.342 0.0111 +S18 C18 C17 SINGLE y 1.373 0.0137 1.373 0.0137 +S18 C15 N5 DOUBLE y 1.347 0.0100 1.347 0.0100 +S18 C20 C21 SINGLE n 1.528 0.0100 1.528 0.0100 +S18 C19 C18 DOUBLE y 1.381 0.0133 1.381 0.0133 +S18 C15 C19 SINGLE y 1.394 0.0100 1.394 0.0100 +S18 C14 C15 SINGLE n 1.503 0.0100 1.503 0.0100 +S18 N4 C20 SINGLE n 1.469 0.0150 1.469 0.0150 +S18 C12 N4 SINGLE n 1.469 0.0152 1.469 0.0152 +S18 C13 N4 SINGLE n 1.469 0.0150 1.469 0.0150 +S18 C11 C12 SINGLE n 1.519 0.0138 1.519 0.0138 +S18 C13 C14 SINGLE n 1.528 0.0100 1.528 0.0100 +S18 C10 O2 DOUBLE n 1.234 0.0183 1.234 0.0183 +S18 C10 N3 SINGLE n 1.338 0.0100 1.338 0.0100 +S18 C9 C10 SINGLE n 1.510 0.0100 1.510 0.0100 +S18 N3 C11 SINGLE n 1.457 0.0174 1.457 0.0174 +S18 C8 C9 SINGLE n 1.517 0.0200 1.517 0.0200 +S18 C7 C8 SINGLE n 1.521 0.0200 1.521 0.0200 +S18 C6 C7 SINGLE n 1.530 0.0100 1.530 0.0100 +S18 C5 C6 SINGLE n 1.519 0.0178 1.519 0.0178 +S18 C4 C5 SINGLE n 1.556 0.0200 1.556 0.0200 +S18 S1 C5 SINGLE n 1.818 0.0148 1.818 0.0148 +S18 N2 C4 SINGLE n 1.446 0.0100 1.446 0.0100 +S18 C1 N2 SINGLE n 1.346 0.0100 1.346 0.0100 +S18 C2 C4 SINGLE n 1.547 0.0194 1.547 0.0194 +S18 C3 S1 SINGLE n 1.787 0.0200 1.787 0.0200 +S18 O1 C1 DOUBLE n 1.240 0.0100 1.240 0.0100 +S18 C1 N1 SINGLE n 1.346 0.0100 1.346 0.0100 +S18 C2 C3 SINGLE n 1.529 0.0100 1.529 0.0100 +S18 N1 C2 SINGLE n 1.447 0.0100 1.447 0.0100 +S18 N2 H1 SINGLE n 1.013 0.0120 0.863 0.0172 +S18 N1 H2 SINGLE n 1.013 0.0120 0.863 0.0172 +S18 C2 H3 SINGLE n 1.092 0.0100 0.987 0.0184 +S18 C4 H4 SINGLE n 1.092 0.0100 0.987 0.0184 +S18 C3 H5 SINGLE n 1.092 0.0100 0.990 0.0100 +S18 C3 H6 SINGLE n 1.092 0.0100 0.990 0.0100 +S18 C5 H7 SINGLE n 1.092 0.0100 1.000 0.0100 +S18 C6 H8 SINGLE n 1.092 0.0100 0.980 0.0163 +S18 C6 H9 SINGLE n 1.092 0.0100 0.980 0.0163 +S18 C7 H10 SINGLE n 1.092 0.0100 0.982 0.0163 +S18 C7 H11 SINGLE n 1.092 0.0100 0.982 0.0163 +S18 C8 H12 SINGLE n 1.092 0.0100 0.982 0.0161 +S18 C8 H13 SINGLE n 1.092 0.0100 0.982 0.0161 +S18 C9 H14 SINGLE n 1.092 0.0100 0.981 0.0172 +S18 C9 H15 SINGLE n 1.092 0.0100 0.981 0.0172 +S18 N3 H16 SINGLE n 1.013 0.0120 0.874 0.0200 +S18 C11 H17 SINGLE n 1.092 0.0100 0.979 0.0175 +S18 C11 H18 SINGLE n 1.092 0.0100 0.979 0.0175 +S18 C12 H19 SINGLE n 1.092 0.0100 0.981 0.0155 +S18 C12 H20 SINGLE n 1.092 0.0100 0.981 0.0155 +S18 C13 H21 SINGLE n 1.092 0.0100 0.981 0.0155 +S18 C13 H22 SINGLE n 1.092 0.0100 0.981 0.0155 +S18 C14 H23 SINGLE n 1.092 0.0100 0.979 0.0139 +S18 C14 H24 SINGLE n 1.092 0.0100 0.979 0.0139 +S18 C19 H25 SINGLE n 1.085 0.0150 0.931 0.0200 +S18 C18 H26 SINGLE n 1.085 0.0150 0.944 0.0160 +S18 C17 H27 SINGLE n 1.085 0.0150 0.943 0.0187 +S18 C16 H28 SINGLE n 1.085 0.0150 0.943 0.0157 +S18 C20 H30 SINGLE n 1.092 0.0100 0.981 0.0155 +S18 C20 H31 SINGLE n 1.092 0.0100 0.981 0.0155 +S18 C21 H32 SINGLE n 1.092 0.0100 0.979 0.0139 +S18 C21 H33 SINGLE n 1.092 0.0100 0.979 0.0139 +S18 C26 H34 SINGLE n 1.085 0.0150 0.931 0.0200 +S18 C25 H35 SINGLE n 1.085 0.0150 0.944 0.0160 +S18 C24 H36 SINGLE n 1.085 0.0150 0.943 0.0187 +S18 C23 H37 SINGLE n 1.085 0.0150 0.943 0.0157 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +S18 CU1 N6 C23 121.0210 5.0 +S18 CU1 N6 C22 121.0210 5.0 +S18 CU1 N7 N8 180.00 5.0 +S18 CU1 N5 C16 121.0210 5.0 +S18 CU1 N5 C15 121.0210 5.0 +S18 CU1 N4 C20 109.47 5.0 +S18 CU1 N4 C12 109.47 5.0 +S18 CU1 N4 C13 109.47 5.0 +S18 N2 C1 O1 125.896 1.55 +S18 N2 C1 N1 108.208 1.50 +S18 O1 C1 N1 125.896 1.55 +S18 C4 N2 C1 113.758 1.58 +S18 C4 N2 H1 124.258 3.00 +S18 C1 N2 H1 121.984 3.00 +S18 C1 N1 C2 113.758 1.58 +S18 C1 N1 H2 121.984 3.00 +S18 C2 N1 H2 124.258 3.00 +S18 C4 C2 C3 108.476 3.00 +S18 C4 C2 N1 102.833 1.50 +S18 C4 C2 H3 110.728 1.50 +S18 C3 C2 N1 114.000 3.00 +S18 C3 C2 H3 110.608 1.50 +S18 N1 C2 H3 110.185 1.50 +S18 C5 C4 N2 114.000 3.00 +S18 C5 C4 C2 108.461 1.50 +S18 C5 C4 H4 110.742 1.50 +S18 N2 C4 C2 102.833 1.50 +S18 N2 C4 H4 110.185 1.50 +S18 C2 C4 H4 110.728 1.50 +S18 S1 C3 C2 106.405 3.00 +S18 S1 C3 H5 110.460 1.50 +S18 S1 C3 H6 110.460 1.50 +S18 C2 C3 H5 110.391 1.50 +S18 C2 C3 H6 110.391 1.50 +S18 H5 C3 H6 108.555 1.50 +S18 C5 S1 C3 89.912 3.00 +S18 C6 C5 C4 115.638 3.00 +S18 C6 C5 S1 112.468 3.00 +S18 C6 C5 H7 107.958 1.50 +S18 C4 C5 S1 104.439 3.00 +S18 C4 C5 H7 108.008 1.50 +S18 S1 C5 H7 107.905 1.50 +S18 C7 C6 C5 114.367 3.00 +S18 C7 C6 H8 108.645 1.50 +S18 C7 C6 H9 108.645 1.50 +S18 C5 C6 H8 108.636 1.50 +S18 C5 C6 H9 108.636 1.50 +S18 H8 C6 H9 107.591 1.50 +S18 C8 C7 C6 112.579 3.00 +S18 C8 C7 H10 108.661 1.50 +S18 C8 C7 H11 108.661 1.50 +S18 C6 C7 H10 109.093 1.50 +S18 C6 C7 H11 109.093 1.50 +S18 H10 C7 H11 107.572 1.94 +S18 C9 C8 C7 113.986 3.00 +S18 C9 C8 H12 108.843 1.50 +S18 C9 C8 H13 108.843 1.50 +S18 C7 C8 H12 108.606 1.80 +S18 C7 C8 H13 108.606 1.80 +S18 H12 C8 H13 107.566 1.82 +S18 C10 C9 C8 112.779 1.69 +S18 C10 C9 H14 108.933 1.50 +S18 C10 C9 H15 108.933 1.50 +S18 C8 C9 H14 108.951 1.50 +S18 C8 C9 H15 108.951 1.50 +S18 H14 C9 H15 107.827 1.56 +S18 O2 C10 N3 121.672 1.50 +S18 O2 C10 C9 121.605 1.50 +S18 N3 C10 C9 116.724 2.00 +S18 C10 N3 C11 123.124 2.41 +S18 C10 N3 H16 117.928 3.00 +S18 C11 N3 H16 118.948 2.54 +S18 C12 C11 N3 110.875 3.00 +S18 C12 C11 H17 109.465 1.50 +S18 C12 C11 H18 109.465 1.50 +S18 N3 C11 H17 109.159 1.50 +S18 N3 C11 H18 109.159 1.50 +S18 H17 C11 H18 107.969 1.50 +S18 N4 C12 C11 112.766 3.00 +S18 N4 C12 H19 109.141 1.50 +S18 N4 C12 H20 109.141 1.50 +S18 C11 C12 H19 108.988 1.50 +S18 C11 C12 H20 108.988 1.50 +S18 H19 C12 H20 107.919 1.50 +S18 N4 C13 C14 114.325 3.00 +S18 N4 C13 H21 108.350 1.50 +S18 N4 C13 H22 108.350 1.50 +S18 C14 C13 H21 108.636 1.50 +S18 C14 C13 H22 108.636 1.50 +S18 H21 C13 H22 107.729 1.50 +S18 C15 C14 C13 111.100 1.50 +S18 C15 C14 H23 109.126 1.50 +S18 C15 C14 H24 109.126 1.50 +S18 C13 C14 H23 109.564 1.50 +S18 C13 C14 H24 109.564 1.50 +S18 H23 C14 H24 107.895 1.50 +S18 N5 C15 C19 121.656 1.50 +S18 N5 C15 C14 116.715 1.50 +S18 C19 C15 C14 121.629 1.89 +S18 C18 C19 C15 119.320 1.50 +S18 C18 C19 H25 120.564 1.50 +S18 C15 C19 H25 120.117 1.50 +S18 C17 C18 C19 119.034 1.50 +S18 C17 C18 H26 120.498 1.50 +S18 C19 C18 H26 120.467 1.50 +S18 C16 C17 C18 118.416 1.50 +S18 C16 C17 H27 120.724 1.50 +S18 C18 C17 H27 120.859 1.50 +S18 C17 C16 N5 123.607 1.50 +S18 C17 C16 H28 118.470 1.50 +S18 N5 C16 H28 117.931 1.50 +S18 C16 N5 C15 117.958 1.50 +S18 N9 N8 N7 180.000 3.00 +S18 C20 N4 C12 112.624 3.00 +S18 C20 N4 C13 112.624 3.00 +S18 C12 N4 C13 112.624 3.00 +S18 C21 C20 N4 114.325 3.00 +S18 C21 C20 H30 108.636 1.50 +S18 C21 C20 H31 108.636 1.50 +S18 N4 C20 H30 108.350 1.50 +S18 N4 C20 H31 108.350 1.50 +S18 H30 C20 H31 107.729 1.50 +S18 C22 C21 C20 111.100 1.50 +S18 C22 C21 H32 109.126 1.50 +S18 C22 C21 H33 109.126 1.50 +S18 C20 C21 H32 109.564 1.50 +S18 C20 C21 H33 109.564 1.50 +S18 H32 C21 H33 107.895 1.50 +S18 C26 C22 N6 121.656 1.50 +S18 C26 C22 C21 121.629 1.89 +S18 N6 C22 C21 116.715 1.50 +S18 C23 N6 C22 117.958 1.50 +S18 C25 C26 C22 119.320 1.50 +S18 C25 C26 H34 120.564 1.50 +S18 C22 C26 H34 120.117 1.50 +S18 C24 C25 C26 119.034 1.50 +S18 C24 C25 H35 120.498 1.50 +S18 C26 C25 H35 120.467 1.50 +S18 C25 C24 C23 118.416 1.50 +S18 C25 C24 H36 120.859 1.50 +S18 C23 C24 H36 120.724 1.50 +S18 C24 C23 N6 123.607 1.50 +S18 C24 C23 H37 118.470 1.50 +S18 N6 C23 H37 117.931 1.50 +S18 N7 CU1 N4 119.77 13.06 +S18 N7 CU1 N6 119.77 13.06 +S18 N4 CU1 N6 119.77 13.06 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +S18 sp3_sp3_1 C6 C7 C8 C9 180.000 10.0 3 +S18 sp3_sp3_2 C7 C8 C9 C10 180.000 10.0 3 +S18 sp2_sp3_1 O2 C10 C9 C8 120.000 20.0 6 +S18 sp2_sp2_1 O2 C10 N3 C11 0.000 5.0 2 +S18 sp2_sp3_2 C10 N3 C11 C12 120.000 20.0 6 +S18 sp3_sp3_3 N3 C11 C12 N4 180.000 10.0 3 +S18 sp3_sp3_4 C11 C12 N4 C20 180.000 10.0 3 +S18 sp3_sp3_5 N4 C13 C14 C15 180.000 10.0 3 +S18 sp3_sp3_6 C14 C13 N4 C20 -60.000 10.0 3 +S18 sp2_sp3_3 N5 C15 C14 C13 -90.000 20.0 6 +S18 sp2_sp2_2 O1 C1 N2 C4 180.000 5.0 1 +S18 sp2_sp2_3 O1 C1 N1 C2 180.000 5.0 1 +S18 const_0 C14 C15 C19 C18 180.000 0.0 1 +S18 const_1 C14 C15 N5 C16 180.000 0.0 1 +S18 const_2 C17 C18 C19 C15 0.000 0.0 1 +S18 const_3 C16 C17 C18 C19 0.000 0.0 1 +S18 const_4 N5 C16 C17 C18 0.000 0.0 1 +S18 const_5 C17 C16 N5 C15 0.000 0.0 1 +S18 sp3_sp3_7 C21 C20 N4 C12 -60.000 10.0 3 +S18 sp2_sp3_4 C1 N2 C4 C5 120.000 20.0 6 +S18 sp3_sp3_8 N4 C20 C21 C22 180.000 10.0 3 +S18 sp2_sp3_5 C26 C22 C21 C20 -90.000 20.0 6 +S18 const_6 C21 C22 N6 C23 180.000 0.0 1 +S18 const_7 C21 C22 C26 C25 180.000 0.0 1 +S18 const_8 C24 C23 N6 C22 0.000 0.0 1 +S18 const_9 C24 C25 C26 C22 0.000 0.0 1 +S18 const_10 C23 C24 C25 C26 0.000 0.0 1 +S18 const_11 N6 C23 C24 C25 0.000 0.0 1 +S18 sp2_sp3_6 C1 N1 C2 C4 0.000 20.0 6 +S18 sp3_sp3_9 C3 C2 C4 C5 60.000 10.0 3 +S18 sp3_sp3_10 C4 C2 C3 S1 180.000 10.0 3 +S18 sp3_sp3_11 N2 C4 C5 C6 -60.000 10.0 3 +S18 sp3_sp3_12 C2 C3 S1 C5 -60.000 10.0 3 +S18 sp3_sp3_13 C6 C5 S1 C3 -60.000 10.0 3 +S18 sp3_sp3_14 C4 C5 C6 C7 180.000 10.0 3 +S18 sp3_sp3_15 C5 C6 C7 C8 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +S18 chir_1 C2 N1 C3 C4 negative +S18 chir_2 C4 N2 C5 C2 positive +S18 chir_3 C5 S1 C4 C6 positive +S18 chir_4 N4 C12 C13 C20 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +S18 plan-8 CU1 0.060 +S18 plan-8 N6 0.060 +S18 plan-8 C23 0.060 +S18 plan-8 C22 0.060 +S18 plan-9 CU1 0.060 +S18 plan-9 N5 0.060 +S18 plan-9 C16 0.060 +S18 plan-9 C15 0.060 +S18 plan-1 C14 0.020 +S18 plan-1 C15 0.020 +S18 plan-1 C16 0.020 +S18 plan-1 C17 0.020 +S18 plan-1 C18 0.020 +S18 plan-1 C19 0.020 +S18 plan-1 H25 0.020 +S18 plan-1 H26 0.020 +S18 plan-1 H27 0.020 +S18 plan-1 H28 0.020 +S18 plan-1 N5 0.020 +S18 plan-2 C21 0.020 +S18 plan-2 C22 0.020 +S18 plan-2 C23 0.020 +S18 plan-2 C24 0.020 +S18 plan-2 C25 0.020 +S18 plan-2 C26 0.020 +S18 plan-2 H34 0.020 +S18 plan-2 H35 0.020 +S18 plan-2 H36 0.020 +S18 plan-2 H37 0.020 +S18 plan-2 N6 0.020 +S18 plan-3 C1 0.020 +S18 plan-3 N1 0.020 +S18 plan-3 N2 0.020 +S18 plan-3 O1 0.020 +S18 plan-4 C1 0.020 +S18 plan-4 C4 0.020 +S18 plan-4 H1 0.020 +S18 plan-4 N2 0.020 +S18 plan-5 C1 0.020 +S18 plan-5 C2 0.020 +S18 plan-5 H2 0.020 +S18 plan-5 N1 0.020 +S18 plan-6 C10 0.020 +S18 plan-6 C9 0.020 +S18 plan-6 N3 0.020 +S18 plan-6 O2 0.020 +S18 plan-7 C10 0.020 +S18 plan-7 C11 0.020 +S18 plan-7 H16 0.020 +S18 plan-7 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +S18 ring-1 C1 NO +S18 ring-1 N2 NO +S18 ring-1 N1 NO +S18 ring-1 C2 NO +S18 ring-1 C4 NO +S18 ring-2 C15 YES +S18 ring-2 C19 YES +S18 ring-2 C18 YES +S18 ring-2 C17 YES +S18 ring-2 C16 YES +S18 ring-2 N5 YES +S18 ring-3 C22 YES +S18 ring-3 N6 YES +S18 ring-3 C26 YES +S18 ring-3 C25 YES +S18 ring-3 C24 YES +S18 ring-3 C23 YES +S18 ring-4 C2 NO +S18 ring-4 C4 NO +S18 ring-4 C3 NO +S18 ring-4 S1 NO +S18 ring-4 C5 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +S18 acedrg 311 'dictionary generator' +S18 'acedrg_database' 12 'data source' +S18 rdkit 2019.09.1 'Chemoinformatics tool' +S18 servalcat 0.4.93 'optimization tool' +S18 metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/S31.cif b/s/S31.cif new file mode 100644 index 000000000..0d47f23e0 --- /dev/null +++ b/s/S31.cif @@ -0,0 +1,603 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +S31 S31 . NON-POLYMER 78 40 . + +data_comp_S31 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +S31 CU1 CU1 CU CU 3.00 25.705 26.728 -17.135 +S31 O2 O2 O O 0 19.770 24.693 -15.736 +S31 C10 C10 C C 0 19.741 24.236 -14.582 +S31 C9 C9 C CH2 0 18.440 24.211 -13.807 +S31 C8 C8 C CH2 0 17.966 25.593 -13.349 +S31 C7 C7 C CH2 0 18.442 26.077 -11.968 +S31 C6 C6 C CH2 0 17.684 27.295 -11.425 +S31 C5 C5 C CH1 0 18.181 27.891 -10.104 +S31 C4 C4 C CH1 0 17.575 29.262 -9.636 +S31 N2 N2 N NH1 0 16.133 29.384 -9.697 +S31 S1 S1 S S2 0 17.865 26.815 -8.670 +S31 C3 C3 C CH2 0 18.420 28.110 -7.567 +S31 C2 C2 C CH1 0 17.850 29.418 -8.117 +S31 N1 N1 N NH1 0 16.541 29.733 -7.588 +S31 C1 C1 C CR5 0 15.565 29.671 -8.511 +S31 O1 O1 O O 0 14.355 29.854 -8.307 +S31 N3 N3 N NH1 0 20.834 23.702 -14.003 +S31 C11 C11 C CH2 0 22.136 23.433 -14.610 +S31 C12 C12 C CH2 0 24.235 24.938 -15.175 +S31 N4 N4 N N30 1 24.545 26.428 -15.168 +S31 C27 C27 C CH2 0 23.241 24.387 -14.125 +S31 C13 C13 C CH2 0 23.468 27.426 -15.500 +S31 C20 C20 C CH2 0 25.454 26.853 -14.046 +S31 C21 C21 C CH2 0 26.588 27.834 -14.358 +S31 C22 C22 C CR6 0 27.746 27.165 -15.050 +S31 C26 C26 C CR16 0 28.969 26.971 -14.408 +S31 C25 C25 C CR16 0 30.004 26.359 -15.087 +S31 C24 C24 C CR16 0 29.806 25.956 -16.384 +S31 C23 C23 C CR16 0 28.581 26.183 -16.961 +S31 N6 N6 N NRD6 1 27.553 26.767 -16.324 +S31 N8 N8 N NSP 1 26.039 29.802 -17.848 +S31 N9 N9 N NSP -1 25.921 28.707 -17.594 +S31 N7 N7 N NSP -1 26.157 30.897 -18.101 +S31 N5 N5 N NRD6 1 24.062 26.857 -18.299 +S31 C15 C15 C CR6 0 22.808 27.236 -17.969 +S31 C14 C14 C CH2 0 22.364 27.143 -16.529 +S31 C16 C16 C CR16 0 24.415 26.918 -19.593 +S31 C17 C17 C CR16 0 23.586 27.361 -20.592 +S31 C18 C18 C CR16 0 22.311 27.742 -20.262 +S31 C19 C19 C CR16 0 21.910 27.675 -18.943 +S31 O3 O3 O O -1 25.960 24.855 -17.724 +S31 H1 H1 H H 0 18.537 23.627 -13.024 +S31 H2 H2 H H 0 17.746 23.820 -14.379 +S31 H3 H3 H H 0 16.983 25.593 -13.352 +S31 H4 H4 H H 0 18.252 26.257 -14.014 +S31 H5 H5 H H 0 19.398 26.296 -12.029 +S31 H6 H6 H H 0 18.353 25.337 -11.327 +S31 H7 H7 H H 0 16.744 27.042 -11.308 +S31 H8 H8 H H 0 17.710 28.001 -12.106 +S31 H9 H9 H H 0 19.172 28.010 -10.182 +S31 H10 H10 H H 0 17.991 30.005 -10.136 +S31 H11 H11 H H 0 15.661 29.300 -10.414 +S31 H12 H12 H H 0 19.409 28.146 -7.545 +S31 H13 H13 H H 0 18.089 27.948 -6.648 +S31 H14 H14 H H 0 18.473 30.165 -7.950 +S31 H15 H15 H H 0 16.384 29.942 -6.766 +S31 H16 H16 H H 0 20.791 23.490 -13.154 +S31 H17 H17 H H 0 22.050 23.489 -15.584 +S31 H18 H18 H H 0 22.395 22.514 -14.396 +S31 H19 H19 H H 0 25.080 24.449 -15.070 +S31 H20 H20 H H 0 23.901 24.713 -16.066 +S31 H21 H21 H H 0 22.817 25.146 -13.670 +S31 H22 H22 H H 0 23.759 23.922 -13.433 +S31 H23 H23 H H 0 23.011 27.645 -14.659 +S31 H24 H24 H H 0 23.917 28.248 -15.790 +S31 H25 H25 H H 0 25.865 26.050 -13.656 +S31 H26 H26 H H 0 24.901 27.253 -13.340 +S31 H27 H27 H H 0 26.250 28.555 -14.925 +S31 H28 H28 H H 0 26.901 28.240 -13.523 +S31 H29 H29 H H 0 29.083 27.252 -13.527 +S31 H30 H30 H H 0 30.837 26.219 -14.665 +S31 H31 H31 H H 0 30.496 25.535 -16.870 +S31 H32 H32 H H 0 28.445 25.902 -17.851 +S31 H34 H34 H H 0 21.992 26.252 -16.375 +S31 H35 H35 H H 0 21.637 27.784 -16.385 +S31 H36 H36 H H 0 25.294 26.665 -19.821 +S31 H37 H37 H H 0 23.885 27.396 -21.486 +S31 H38 H38 H H 0 21.714 28.045 -20.928 +S31 H39 H39 H H 0 21.049 27.930 -18.699 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +S31 O2 O(CCN) +S31 C10 C(CCHH)(NCH)(O) +S31 C9 C(CCHH)(CNO)(H)2 +S31 C8 C(CCHH)2(H)2 +S31 C7 C(CC[5]HH)(CCHH)(H)2 +S31 C6 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +S31 C5 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +S31 C4 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +S31 N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +S31 S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +S31 C3 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +S31 C2 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +S31 N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +S31 C1 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +S31 O1 O(C[5]N[5]2) +S31 N3 N(CCHH)(CCO)(H) +S31 C11 C(CCHH)(NCH)(H)2 +S31 C12 C(CCHH)(NCC)(H)2 +S31 N4 N(CCHH)3 +S31 C27 C(CHHN)2(H)2 +S31 C13 C(CC[6a]HH)(NCC)(H)2 +S31 C20 C(CC[6a]HH)(NCC)(H)2 +S31 C21 C(C[6a]C[6a]N[6a])(CHHN)(H)2 +S31 C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>} +S31 C26 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +S31 C25 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +S31 C24 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +S31 C23 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +S31 N6 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +S31 N8 N(N)2 +S31 N9 N(NN) +S31 N7 N(NN) +S31 N5 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +S31 C15 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>} +S31 C14 C(C[6a]C[6a]N[6a])(CHHN)(H)2 +S31 C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +S31 C17 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +S31 C18 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +S31 C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +S31 O3 O +S31 H1 H(CCCH) +S31 H2 H(CCCH) +S31 H3 H(CCCH) +S31 H4 H(CCCH) +S31 H5 H(CCCH) +S31 H6 H(CCCH) +S31 H7 H(CC[5]CH) +S31 H8 H(CC[5]CH) +S31 H9 H(C[5]C[5,5]S[5]C) +S31 H10 H(C[5,5]C[5,5]C[5]N[5]) +S31 H11 H(N[5]C[5,5]C[5]) +S31 H12 H(C[5]C[5,5]S[5]H) +S31 H13 H(C[5]C[5,5]S[5]H) +S31 H14 H(C[5,5]C[5,5]C[5]N[5]) +S31 H15 H(N[5]C[5,5]C[5]) +S31 H16 H(NCC) +S31 H17 H(CCHN) +S31 H18 H(CCHN) +S31 H19 H(CCHN) +S31 H20 H(CCHN) +S31 H21 H(CCCH) +S31 H22 H(CCCH) +S31 H23 H(CCHN) +S31 H24 H(CCHN) +S31 H25 H(CCHN) +S31 H26 H(CCHN) +S31 H27 H(CC[6a]CH) +S31 H28 H(CC[6a]CH) +S31 H29 H(C[6a]C[6a]2) +S31 H30 H(C[6a]C[6a]2) +S31 H31 H(C[6a]C[6a]2) +S31 H32 H(C[6a]C[6a]N[6a]) +S31 H34 H(CC[6a]CH) +S31 H35 H(CC[6a]CH) +S31 H36 H(C[6a]C[6a]N[6a]) +S31 H37 H(C[6a]C[6a]2) +S31 H38 H(C[6a]C[6a]2) +S31 H39 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +S31 N5 CU1 SINGLE n 2.0 0.05 2.0 0.05 +S31 N9 CU1 SINGLE n 2.02 0.04 2.02 0.04 +S31 O3 CU1 SINGLE n 1.96 0.05 1.96 0.05 +S31 CU1 N6 SINGLE n 2.0 0.05 2.0 0.05 +S31 CU1 N4 SINGLE n 2.23 0.06 2.23 0.06 +S31 C17 C18 DOUBLE y 1.373 0.0137 1.373 0.0137 +S31 C16 C17 SINGLE y 1.373 0.0197 1.373 0.0197 +S31 C18 C19 SINGLE y 1.381 0.0133 1.381 0.0133 +S31 N5 C16 DOUBLE y 1.342 0.0111 1.342 0.0111 +S31 C15 C19 DOUBLE y 1.394 0.0100 1.394 0.0100 +S31 N8 N7 DOUBLE n 1.130 0.0197 1.130 0.0197 +S31 N5 C15 SINGLE y 1.347 0.0100 1.347 0.0100 +S31 N8 N9 DOUBLE n 1.130 0.0197 1.130 0.0197 +S31 C15 C14 SINGLE n 1.503 0.0100 1.503 0.0100 +S31 C24 C23 DOUBLE y 1.373 0.0197 1.373 0.0197 +S31 C23 N6 SINGLE y 1.342 0.0111 1.342 0.0111 +S31 C13 C14 SINGLE n 1.528 0.0100 1.528 0.0100 +S31 C25 C24 SINGLE y 1.373 0.0137 1.373 0.0137 +S31 C22 N6 DOUBLE y 1.347 0.0100 1.347 0.0100 +S31 C12 N4 SINGLE n 1.479 0.0171 1.479 0.0171 +S31 C12 C27 SINGLE n 1.514 0.0200 1.514 0.0200 +S31 N4 C13 SINGLE n 1.469 0.0150 1.469 0.0150 +S31 N4 C20 SINGLE n 1.469 0.0150 1.469 0.0150 +S31 C26 C25 DOUBLE y 1.381 0.0133 1.381 0.0133 +S31 N3 C11 SINGLE n 1.456 0.0106 1.456 0.0106 +S31 C11 C27 SINGLE n 1.518 0.0195 1.518 0.0195 +S31 O2 C10 DOUBLE n 1.234 0.0183 1.234 0.0183 +S31 C22 C26 SINGLE y 1.394 0.0100 1.394 0.0100 +S31 C21 C22 SINGLE n 1.503 0.0100 1.503 0.0100 +S31 C10 N3 SINGLE n 1.338 0.0100 1.338 0.0100 +S31 C10 C9 SINGLE n 1.510 0.0100 1.510 0.0100 +S31 C20 C21 SINGLE n 1.528 0.0100 1.528 0.0100 +S31 C9 C8 SINGLE n 1.517 0.0200 1.517 0.0200 +S31 C8 C7 SINGLE n 1.521 0.0200 1.521 0.0200 +S31 C7 C6 SINGLE n 1.530 0.0100 1.530 0.0100 +S31 C6 C5 SINGLE n 1.519 0.0178 1.519 0.0178 +S31 C5 C4 SINGLE n 1.556 0.0200 1.556 0.0200 +S31 C5 S1 SINGLE n 1.818 0.0148 1.818 0.0148 +S31 C4 N2 SINGLE n 1.446 0.0100 1.446 0.0100 +S31 N2 C1 SINGLE n 1.346 0.0100 1.346 0.0100 +S31 C4 C2 SINGLE n 1.547 0.0194 1.547 0.0194 +S31 S1 C3 SINGLE n 1.787 0.0200 1.787 0.0200 +S31 C1 O1 DOUBLE n 1.240 0.0100 1.240 0.0100 +S31 N1 C1 SINGLE n 1.346 0.0100 1.346 0.0100 +S31 C3 C2 SINGLE n 1.529 0.0100 1.529 0.0100 +S31 C2 N1 SINGLE n 1.447 0.0100 1.447 0.0100 +S31 C9 H1 SINGLE n 1.092 0.0100 0.981 0.0172 +S31 C9 H2 SINGLE n 1.092 0.0100 0.981 0.0172 +S31 C8 H3 SINGLE n 1.092 0.0100 0.982 0.0161 +S31 C8 H4 SINGLE n 1.092 0.0100 0.982 0.0161 +S31 C7 H5 SINGLE n 1.092 0.0100 0.982 0.0163 +S31 C7 H6 SINGLE n 1.092 0.0100 0.982 0.0163 +S31 C6 H7 SINGLE n 1.092 0.0100 0.980 0.0163 +S31 C6 H8 SINGLE n 1.092 0.0100 0.980 0.0163 +S31 C5 H9 SINGLE n 1.092 0.0100 1.000 0.0100 +S31 C4 H10 SINGLE n 1.092 0.0100 0.987 0.0184 +S31 N2 H11 SINGLE n 1.013 0.0120 0.863 0.0172 +S31 C3 H12 SINGLE n 1.092 0.0100 0.990 0.0100 +S31 C3 H13 SINGLE n 1.092 0.0100 0.990 0.0100 +S31 C2 H14 SINGLE n 1.092 0.0100 0.987 0.0184 +S31 N1 H15 SINGLE n 1.013 0.0120 0.863 0.0172 +S31 N3 H16 SINGLE n 1.013 0.0120 0.874 0.0200 +S31 C11 H17 SINGLE n 1.092 0.0100 0.979 0.0175 +S31 C11 H18 SINGLE n 1.092 0.0100 0.979 0.0175 +S31 C12 H19 SINGLE n 1.092 0.0100 0.980 0.0176 +S31 C12 H20 SINGLE n 1.092 0.0100 0.980 0.0176 +S31 C27 H21 SINGLE n 1.092 0.0100 0.982 0.0161 +S31 C27 H22 SINGLE n 1.092 0.0100 0.982 0.0161 +S31 C13 H23 SINGLE n 1.092 0.0100 0.981 0.0155 +S31 C13 H24 SINGLE n 1.092 0.0100 0.981 0.0155 +S31 C20 H25 SINGLE n 1.092 0.0100 0.981 0.0155 +S31 C20 H26 SINGLE n 1.092 0.0100 0.981 0.0155 +S31 C21 H27 SINGLE n 1.092 0.0100 0.979 0.0139 +S31 C21 H28 SINGLE n 1.092 0.0100 0.979 0.0139 +S31 C26 H29 SINGLE n 1.085 0.0150 0.931 0.0200 +S31 C25 H30 SINGLE n 1.085 0.0150 0.944 0.0160 +S31 C24 H31 SINGLE n 1.085 0.0150 0.943 0.0187 +S31 C23 H32 SINGLE n 1.085 0.0150 0.943 0.0157 +S31 C14 H34 SINGLE n 1.092 0.0100 0.979 0.0139 +S31 C14 H35 SINGLE n 1.092 0.0100 0.979 0.0139 +S31 C16 H36 SINGLE n 1.085 0.0150 0.943 0.0157 +S31 C17 H37 SINGLE n 1.085 0.0150 0.943 0.0187 +S31 C18 H38 SINGLE n 1.085 0.0150 0.944 0.0160 +S31 C19 H39 SINGLE n 1.085 0.0150 0.931 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +S31 CU1 N5 C16 121.0210 5.0 +S31 CU1 N5 C15 121.0210 5.0 +S31 CU1 N9 N8 180.00 5.0 +S31 CU1 N6 C23 121.0210 5.0 +S31 CU1 N6 C22 121.0210 5.0 +S31 CU1 N4 C12 109.47 5.0 +S31 CU1 N4 C13 109.47 5.0 +S31 CU1 N4 C20 109.47 5.0 +S31 O2 C10 N3 121.672 1.50 +S31 O2 C10 C9 121.605 1.50 +S31 N3 C10 C9 116.724 2.00 +S31 C10 C9 C8 112.779 1.69 +S31 C10 C9 H1 108.933 1.50 +S31 C10 C9 H2 108.933 1.50 +S31 C8 C9 H1 108.951 1.50 +S31 C8 C9 H2 108.951 1.50 +S31 H1 C9 H2 107.827 1.56 +S31 C9 C8 C7 113.986 3.00 +S31 C9 C8 H3 108.843 1.50 +S31 C9 C8 H4 108.843 1.50 +S31 C7 C8 H3 108.606 1.80 +S31 C7 C8 H4 108.606 1.80 +S31 H3 C8 H4 107.566 1.82 +S31 C8 C7 C6 112.579 3.00 +S31 C8 C7 H5 108.661 1.50 +S31 C8 C7 H6 108.661 1.50 +S31 C6 C7 H5 109.093 1.50 +S31 C6 C7 H6 109.093 1.50 +S31 H5 C7 H6 107.572 1.94 +S31 C7 C6 C5 114.367 3.00 +S31 C7 C6 H7 108.645 1.50 +S31 C7 C6 H8 108.645 1.50 +S31 C5 C6 H7 108.636 1.50 +S31 C5 C6 H8 108.636 1.50 +S31 H7 C6 H8 107.591 1.50 +S31 C6 C5 C4 115.638 3.00 +S31 C6 C5 S1 112.468 3.00 +S31 C6 C5 H9 107.958 1.50 +S31 C4 C5 S1 104.439 3.00 +S31 C4 C5 H9 108.008 1.50 +S31 S1 C5 H9 107.905 1.50 +S31 C5 C4 N2 114.000 3.00 +S31 C5 C4 C2 108.461 1.50 +S31 C5 C4 H10 110.742 1.50 +S31 N2 C4 C2 102.833 1.50 +S31 N2 C4 H10 110.185 1.50 +S31 C2 C4 H10 110.728 1.50 +S31 C4 N2 C1 113.758 1.58 +S31 C4 N2 H11 124.258 3.00 +S31 C1 N2 H11 121.984 3.00 +S31 C5 S1 C3 89.912 3.00 +S31 S1 C3 C2 106.405 3.00 +S31 S1 C3 H12 110.460 1.50 +S31 S1 C3 H13 110.460 1.50 +S31 C2 C3 H12 110.391 1.50 +S31 C2 C3 H13 110.391 1.50 +S31 H12 C3 H13 108.555 1.50 +S31 C4 C2 C3 108.476 3.00 +S31 C4 C2 N1 102.833 1.50 +S31 C4 C2 H14 110.728 1.50 +S31 C3 C2 N1 114.000 3.00 +S31 C3 C2 H14 110.608 1.50 +S31 N1 C2 H14 110.185 1.50 +S31 C1 N1 C2 113.758 1.58 +S31 C1 N1 H15 121.984 3.00 +S31 C2 N1 H15 124.258 3.00 +S31 N2 C1 O1 125.896 1.55 +S31 N2 C1 N1 108.208 1.50 +S31 O1 C1 N1 125.896 1.55 +S31 C11 N3 C10 124.354 3.00 +S31 C11 N3 H16 118.140 3.00 +S31 C10 N3 H16 117.506 3.00 +S31 N3 C11 C27 111.909 2.44 +S31 N3 C11 H17 108.989 1.50 +S31 N3 C11 H18 108.989 1.50 +S31 C27 C11 H17 109.341 1.50 +S31 C27 C11 H18 109.341 1.50 +S31 H17 C11 H18 107.932 1.94 +S31 N4 C12 C27 114.046 3.00 +S31 N4 C12 H19 108.829 1.76 +S31 N4 C12 H20 108.829 1.76 +S31 C27 C12 H19 108.861 1.50 +S31 C27 C12 H20 108.861 1.50 +S31 H19 C12 H20 107.637 1.50 +S31 C12 N4 C13 114.336 3.00 +S31 C12 N4 C20 114.336 3.00 +S31 C13 N4 C20 112.624 3.00 +S31 C12 C27 C11 113.554 3.00 +S31 C12 C27 H21 108.948 1.50 +S31 C12 C27 H22 108.948 1.50 +S31 C11 C27 H21 108.968 1.50 +S31 C11 C27 H22 108.968 1.50 +S31 H21 C27 H22 107.601 2.35 +S31 C14 C13 N4 114.325 3.00 +S31 C14 C13 H23 108.636 1.50 +S31 C14 C13 H24 108.636 1.50 +S31 N4 C13 H23 108.350 1.50 +S31 N4 C13 H24 108.350 1.50 +S31 H23 C13 H24 107.729 1.50 +S31 N4 C20 C21 114.325 3.00 +S31 N4 C20 H25 108.350 1.50 +S31 N4 C20 H26 108.350 1.50 +S31 C21 C20 H25 108.636 1.50 +S31 C21 C20 H26 108.636 1.50 +S31 H25 C20 H26 107.729 1.50 +S31 C22 C21 C20 111.100 1.50 +S31 C22 C21 H27 109.126 1.50 +S31 C22 C21 H28 109.126 1.50 +S31 C20 C21 H27 109.564 1.50 +S31 C20 C21 H28 109.564 1.50 +S31 H27 C21 H28 107.895 1.50 +S31 N6 C22 C26 121.656 1.50 +S31 N6 C22 C21 116.715 1.50 +S31 C26 C22 C21 121.629 1.89 +S31 C25 C26 C22 119.320 1.50 +S31 C25 C26 H29 120.564 1.50 +S31 C22 C26 H29 120.117 1.50 +S31 C24 C25 C26 119.034 1.50 +S31 C24 C25 H30 120.498 1.50 +S31 C26 C25 H30 120.467 1.50 +S31 C23 C24 C25 118.416 1.50 +S31 C23 C24 H31 120.724 1.50 +S31 C25 C24 H31 120.859 1.50 +S31 C24 C23 N6 123.607 1.50 +S31 C24 C23 H32 118.470 1.50 +S31 N6 C23 H32 117.931 1.50 +S31 C23 N6 C22 117.958 1.50 +S31 N7 N8 N9 180.000 3.00 +S31 C16 N5 C15 117.958 1.50 +S31 C19 C15 N5 121.656 1.50 +S31 C19 C15 C14 121.629 1.89 +S31 N5 C15 C14 116.715 1.50 +S31 C15 C14 C13 111.100 1.50 +S31 C15 C14 H34 109.126 1.50 +S31 C15 C14 H35 109.126 1.50 +S31 C13 C14 H34 109.564 1.50 +S31 C13 C14 H35 109.564 1.50 +S31 H34 C14 H35 107.895 1.50 +S31 C17 C16 N5 123.607 1.50 +S31 C17 C16 H36 118.470 1.50 +S31 N5 C16 H36 117.931 1.50 +S31 C18 C17 C16 118.416 1.50 +S31 C18 C17 H37 120.859 1.50 +S31 C16 C17 H37 120.724 1.50 +S31 C17 C18 C19 119.034 1.50 +S31 C17 C18 H38 120.498 1.50 +S31 C19 C18 H38 120.467 1.50 +S31 C18 C19 C15 119.320 1.50 +S31 C18 C19 H39 120.564 1.50 +S31 C15 C19 H39 120.117 1.50 +S31 O3 CU1 N4 95.33 7.0 +S31 O3 CU1 N9 165.28 7.23 +S31 O3 CU1 N5 90.95 5.13 +S31 O3 CU1 N6 90.95 5.13 +S31 N4 CU1 N9 97.64 8.14 +S31 N4 CU1 N5 94.09 9.77 +S31 N4 CU1 N6 94.09 9.77 +S31 N9 CU1 N5 88.44 6.65 +S31 N9 CU1 N6 88.44 6.65 +S31 N5 CU1 N6 168.96 7.81 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +S31 sp3_sp3_1 C4 C2 C3 S1 60.000 10.0 3 +S31 sp2_sp3_1 C1 N1 C2 C4 0.000 20.0 6 +S31 sp2_sp2_1 O1 C1 N1 C2 180.000 5.0 1 +S31 sp2_sp3_2 C10 N3 C11 C27 120.000 20.0 6 +S31 sp3_sp3_2 N3 C11 C27 C12 180.000 10.0 3 +S31 sp3_sp3_3 C27 C12 N4 C13 180.000 10.0 3 +S31 sp3_sp3_4 N4 C12 C27 C11 180.000 10.0 3 +S31 sp3_sp3_5 C14 C13 N4 C12 -60.000 10.0 3 +S31 sp3_sp3_6 C21 C20 N4 C12 180.000 10.0 3 +S31 sp2_sp2_2 O2 C10 N3 C11 0.000 5.0 2 +S31 sp2_sp3_3 O2 C10 C9 C8 120.000 20.0 6 +S31 sp3_sp3_7 N4 C13 C14 C15 180.000 10.0 3 +S31 sp3_sp3_8 N4 C20 C21 C22 180.000 10.0 3 +S31 sp2_sp3_4 N6 C22 C21 C20 -90.000 20.0 6 +S31 const_0 C21 C22 C26 C25 180.000 0.0 1 +S31 const_1 C21 C22 N6 C23 180.000 0.0 1 +S31 const_2 C24 C25 C26 C22 0.000 0.0 1 +S31 const_3 C23 C24 C25 C26 0.000 0.0 1 +S31 const_4 N6 C23 C24 C25 0.000 0.0 1 +S31 const_5 C24 C23 N6 C22 0.000 0.0 1 +S31 sp3_sp3_9 C7 C8 C9 C10 180.000 10.0 3 +S31 const_6 C14 C15 N5 C16 180.000 0.0 1 +S31 const_7 C17 C16 N5 C15 0.000 0.0 1 +S31 sp2_sp3_5 C19 C15 C14 C13 -90.000 20.0 6 +S31 const_8 C14 C15 C19 C18 180.000 0.0 1 +S31 const_9 N5 C16 C17 C18 0.000 0.0 1 +S31 const_10 C16 C17 C18 C19 0.000 0.0 1 +S31 const_11 C17 C18 C19 C15 0.000 0.0 1 +S31 sp3_sp3_10 C6 C7 C8 C9 180.000 10.0 3 +S31 sp3_sp3_11 C5 C6 C7 C8 180.000 10.0 3 +S31 sp3_sp3_12 C4 C5 C6 C7 180.000 10.0 3 +S31 sp3_sp3_13 N2 C4 C5 C6 60.000 10.0 3 +S31 sp3_sp3_14 C6 C5 S1 C3 60.000 10.0 3 +S31 sp3_sp3_15 C3 C2 C4 C5 -60.000 10.0 3 +S31 sp2_sp3_6 C1 N2 C4 C5 120.000 20.0 6 +S31 sp2_sp2_3 O1 C1 N2 C4 180.000 5.0 1 +S31 sp3_sp3_16 C2 C3 S1 C5 -60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +S31 chir_1 C5 S1 C4 C6 positive +S31 chir_2 C4 N2 C5 C2 positive +S31 chir_3 C2 N1 C3 C4 negative +S31 chir_4 N4 C20 C13 C12 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +S31 plan-8 CU1 0.060 +S31 plan-8 N5 0.060 +S31 plan-8 C16 0.060 +S31 plan-8 C15 0.060 +S31 plan-9 CU1 0.060 +S31 plan-9 N6 0.060 +S31 plan-9 C23 0.060 +S31 plan-9 C22 0.060 +S31 plan-1 C21 0.020 +S31 plan-1 C22 0.020 +S31 plan-1 C23 0.020 +S31 plan-1 C24 0.020 +S31 plan-1 C25 0.020 +S31 plan-1 C26 0.020 +S31 plan-1 H29 0.020 +S31 plan-1 H30 0.020 +S31 plan-1 H31 0.020 +S31 plan-1 H32 0.020 +S31 plan-1 N6 0.020 +S31 plan-2 C14 0.020 +S31 plan-2 C15 0.020 +S31 plan-2 C16 0.020 +S31 plan-2 C17 0.020 +S31 plan-2 C18 0.020 +S31 plan-2 C19 0.020 +S31 plan-2 H36 0.020 +S31 plan-2 H37 0.020 +S31 plan-2 H38 0.020 +S31 plan-2 H39 0.020 +S31 plan-2 N5 0.020 +S31 plan-3 C10 0.020 +S31 plan-3 C9 0.020 +S31 plan-3 N3 0.020 +S31 plan-3 O2 0.020 +S31 plan-4 C1 0.020 +S31 plan-4 C4 0.020 +S31 plan-4 H11 0.020 +S31 plan-4 N2 0.020 +S31 plan-5 C1 0.020 +S31 plan-5 C2 0.020 +S31 plan-5 H15 0.020 +S31 plan-5 N1 0.020 +S31 plan-6 C1 0.020 +S31 plan-6 N1 0.020 +S31 plan-6 N2 0.020 +S31 plan-6 O1 0.020 +S31 plan-7 C10 0.020 +S31 plan-7 C11 0.020 +S31 plan-7 H16 0.020 +S31 plan-7 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +S31 ring-1 C5 NO +S31 ring-1 C4 NO +S31 ring-1 S1 NO +S31 ring-1 C3 NO +S31 ring-1 C2 NO +S31 ring-2 C4 NO +S31 ring-2 N2 NO +S31 ring-2 C2 NO +S31 ring-2 N1 NO +S31 ring-2 C1 NO +S31 ring-3 C22 YES +S31 ring-3 C26 YES +S31 ring-3 C25 YES +S31 ring-3 C24 YES +S31 ring-3 C23 YES +S31 ring-3 N6 YES +S31 ring-4 N5 YES +S31 ring-4 C15 YES +S31 ring-4 C16 YES +S31 ring-4 C17 YES +S31 ring-4 C18 YES +S31 ring-4 C19 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +S31 acedrg 311 'dictionary generator' +S31 'acedrg_database' 12 'data source' +S31 rdkit 2019.09.1 'Chemoinformatics tool' +S31 servalcat 0.4.93 'optimization tool' +S31 metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/S32.cif b/s/S32.cif new file mode 100644 index 000000000..24cdadbce --- /dev/null +++ b/s/S32.cif @@ -0,0 +1,588 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +S32 S32 . NON-POLYMER 75 37 . + +data_comp_S32 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +S32 CU1 CU1 CU CU 2.00 25.743 26.528 -17.070 +S32 O1 O1 O O 0 14.308 29.660 -8.208 +S32 C1 C1 C CR5 0 15.518 29.527 -8.444 +S32 N2 N2 N NH1 0 16.067 29.263 -9.644 +S32 N1 N1 N NH1 0 16.515 29.630 -7.546 +S32 C2 C2 C CH1 0 17.823 29.379 -8.110 +S32 C4 C4 C CH1 0 17.513 29.190 -9.620 +S32 C3 C3 C CH2 0 18.476 28.110 -7.562 +S32 S1 S1 S S2 0 17.939 26.772 -8.619 +S32 C5 C5 C CH1 0 18.151 27.831 -10.084 +S32 C6 C6 C CH2 0 17.620 27.181 -11.366 +S32 C7 C7 C CH2 0 18.419 25.998 -11.930 +S32 C8 C8 C CH2 0 17.829 25.389 -13.211 +S32 C9 C9 C CH2 0 18.474 24.097 -13.728 +S32 C10 C10 C C 0 19.685 24.306 -14.618 +S32 O2 O2 O O 0 19.621 25.060 -15.605 +S32 N3 N3 N NH1 0 20.794 23.590 -14.350 +S32 C11 C11 C CH2 0 21.994 23.448 -15.171 +S32 C27 C27 C CH2 0 23.200 24.219 -14.612 +S32 C12 C12 C CH2 0 24.117 24.954 -15.617 +S32 C13 C13 C CH2 0 25.408 26.683 -14.239 +S32 C14 C14 C CH2 0 26.456 27.781 -14.451 +S32 C15 C15 C CR6 0 27.704 27.260 -15.116 +S32 C19 C19 C CR16 0 28.925 27.191 -14.445 +S32 C18 C18 C CR16 0 30.037 26.709 -15.109 +S32 C17 C17 C CR16 0 29.914 26.308 -16.417 +S32 C16 C16 C CR16 0 28.685 26.407 -17.020 +S32 N5 N5 N NRD6 1 27.587 26.863 -16.398 +S32 N4 N4 N N30 1 24.458 26.408 -15.367 +S32 C20 C20 C CH2 0 23.340 27.397 -15.560 +S32 C21 C21 C CH2 0 23.474 28.326 -16.767 +S32 C22 C22 C CR6 0 23.307 27.574 -18.059 +S32 N6 N6 N NRD6 1 24.373 26.868 -18.480 +S32 C26 C26 C CR16 0 22.112 27.585 -18.778 +S32 C25 C25 C CR16 0 22.025 26.870 -19.957 +S32 C24 C24 C CR16 0 23.118 26.159 -20.390 +S32 C23 C23 C CR16 0 24.264 26.189 -19.633 +S32 O3 O3 O O -1 26.375 24.568 -17.900 +S32 H1 H1 H H 0 15.580 29.166 -10.350 +S32 H2 H2 H H 0 16.370 29.828 -6.719 +S32 H3 H3 H H 0 18.410 30.160 -7.970 +S32 H4 H4 H H 0 17.891 29.937 -10.141 +S32 H5 H5 H H 0 19.463 28.193 -7.582 +S32 H6 H6 H H 0 18.191 27.950 -6.628 +S32 H7 H7 H H 0 19.132 27.986 -10.208 +S32 H8 H8 H H 0 16.704 26.877 -11.193 +S32 H9 H9 H H 0 17.569 27.872 -12.060 +S32 H10 H10 H H 0 19.336 26.293 -12.120 +S32 H11 H11 H H 0 18.473 25.294 -11.246 +S32 H12 H12 H H 0 16.876 25.209 -13.053 +S32 H13 H13 H H 0 17.875 26.068 -13.918 +S32 H14 H14 H H 0 18.729 23.540 -12.960 +S32 H15 H15 H H 0 17.800 23.597 -14.237 +S32 H16 H16 H H 0 20.834 23.150 -13.593 +S32 H17 H17 H H 0 22.223 22.498 -15.227 +S32 H18 H18 H H 0 21.795 23.752 -16.080 +S32 H19 H19 H H 0 22.873 24.872 -13.955 +S32 H20 H20 H H 0 23.753 23.588 -14.102 +S32 H21 H21 H H 0 24.960 24.455 -15.663 +S32 H22 H22 H H 0 23.715 24.898 -16.510 +S32 H23 H23 H H 0 25.886 25.851 -14.026 +S32 H24 H24 H H 0 24.881 26.917 -13.444 +S32 H25 H25 H H 0 26.078 28.494 -15.006 +S32 H26 H26 H H 0 26.691 28.174 -13.585 +S32 H27 H27 H H 0 28.987 27.469 -13.559 +S32 H28 H28 H H 0 30.870 26.656 -14.668 +S32 H29 H29 H H 0 30.658 25.975 -16.892 +S32 H30 H30 H H 0 28.600 26.128 -17.917 +S32 H31 H31 H H 0 22.493 26.910 -15.649 +S32 H32 H32 H H 0 23.267 27.955 -14.755 +S32 H33 H33 H H 0 22.800 29.034 -16.712 +S32 H34 H34 H H 0 24.356 28.751 -16.756 +S32 H35 H35 H H 0 21.384 28.075 -18.467 +S32 H36 H36 H H 0 21.225 26.869 -20.458 +S32 H37 H37 H H 0 23.084 25.662 -21.191 +S32 H38 H38 H H 0 25.012 25.699 -19.930 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +S32 O1 O(C[5]N[5]2) +S32 C1 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +S32 N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +S32 N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +S32 C2 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +S32 C4 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +S32 C3 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +S32 S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +S32 C5 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +S32 C6 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +S32 C7 C(CC[5]HH)(CCHH)(H)2 +S32 C8 C(CCHH)2(H)2 +S32 C9 C(CCHH)(CNO)(H)2 +S32 C10 C(CCHH)(NCH)(O) +S32 O2 O(CCN) +S32 N3 N(CCHH)(CCO)(H) +S32 C11 C(CCHH)(NCH)(H)2 +S32 C27 C(CHHN)2(H)2 +S32 C12 C(CCHH)(NCC)(H)2 +S32 C13 C(CC[6a]HH)(NCC)(H)2 +S32 C14 C(C[6a]C[6a]N[6a])(CHHN)(H)2 +S32 C15 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>} +S32 C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +S32 C18 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +S32 C17 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +S32 C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +S32 N5 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +S32 N4 N(CCHH)3 +S32 C20 C(CC[6a]HH)(NCC)(H)2 +S32 C21 C(C[6a]C[6a]N[6a])(CHHN)(H)2 +S32 C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>} +S32 N6 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +S32 C26 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +S32 C25 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +S32 C24 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +S32 C23 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +S32 O3 O +S32 H1 H(N[5]C[5,5]C[5]) +S32 H2 H(N[5]C[5,5]C[5]) +S32 H3 H(C[5,5]C[5,5]C[5]N[5]) +S32 H4 H(C[5,5]C[5,5]C[5]N[5]) +S32 H5 H(C[5]C[5,5]S[5]H) +S32 H6 H(C[5]C[5,5]S[5]H) +S32 H7 H(C[5]C[5,5]S[5]C) +S32 H8 H(CC[5]CH) +S32 H9 H(CC[5]CH) +S32 H10 H(CCCH) +S32 H11 H(CCCH) +S32 H12 H(CCCH) +S32 H13 H(CCCH) +S32 H14 H(CCCH) +S32 H15 H(CCCH) +S32 H16 H(NCC) +S32 H17 H(CCHN) +S32 H18 H(CCHN) +S32 H19 H(CCCH) +S32 H20 H(CCCH) +S32 H21 H(CCHN) +S32 H22 H(CCHN) +S32 H23 H(CCHN) +S32 H24 H(CCHN) +S32 H25 H(CC[6a]CH) +S32 H26 H(CC[6a]CH) +S32 H27 H(C[6a]C[6a]2) +S32 H28 H(C[6a]C[6a]2) +S32 H29 H(C[6a]C[6a]2) +S32 H30 H(C[6a]C[6a]N[6a]) +S32 H31 H(CCHN) +S32 H32 H(CCHN) +S32 H33 H(CC[6a]CH) +S32 H34 H(CC[6a]CH) +S32 H35 H(C[6a]C[6a]2) +S32 H36 H(C[6a]C[6a]2) +S32 H37 H(C[6a]C[6a]2) +S32 H38 H(C[6a]C[6a]N[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +S32 N6 CU1 SINGLE n 2.01 0.07 2.01 0.07 +S32 O3 CU1 SINGLE n 2.04 0.21 2.04 0.21 +S32 CU1 N5 SINGLE n 2.01 0.07 2.01 0.07 +S32 CU1 N4 SINGLE n 2.01 0.07 2.01 0.07 +S32 C25 C24 DOUBLE y 1.373 0.0137 1.373 0.0137 +S32 C24 C23 SINGLE y 1.373 0.0197 1.373 0.0197 +S32 C26 C25 SINGLE y 1.381 0.0133 1.381 0.0133 +S32 N6 C23 DOUBLE y 1.342 0.0111 1.342 0.0111 +S32 C22 C26 DOUBLE y 1.394 0.0100 1.394 0.0100 +S32 C22 N6 SINGLE y 1.347 0.0100 1.347 0.0100 +S32 C21 C22 SINGLE n 1.503 0.0100 1.503 0.0100 +S32 C17 C16 DOUBLE y 1.373 0.0197 1.373 0.0197 +S32 C16 N5 SINGLE y 1.342 0.0111 1.342 0.0111 +S32 C20 C21 SINGLE n 1.528 0.0100 1.528 0.0100 +S32 C18 C17 SINGLE y 1.373 0.0137 1.373 0.0137 +S32 C15 N5 DOUBLE y 1.347 0.0100 1.347 0.0100 +S32 C12 N4 SINGLE n 1.479 0.0171 1.479 0.0171 +S32 C27 C12 SINGLE n 1.514 0.0200 1.514 0.0200 +S32 N4 C20 SINGLE n 1.469 0.0150 1.469 0.0150 +S32 C13 N4 SINGLE n 1.469 0.0150 1.469 0.0150 +S32 C11 C27 SINGLE n 1.518 0.0195 1.518 0.0195 +S32 N3 C11 SINGLE n 1.456 0.0106 1.456 0.0106 +S32 C19 C18 DOUBLE y 1.381 0.0133 1.381 0.0133 +S32 C10 O2 DOUBLE n 1.234 0.0183 1.234 0.0183 +S32 C15 C19 SINGLE y 1.394 0.0100 1.394 0.0100 +S32 C14 C15 SINGLE n 1.503 0.0100 1.503 0.0100 +S32 C10 N3 SINGLE n 1.338 0.0100 1.338 0.0100 +S32 C9 C10 SINGLE n 1.510 0.0100 1.510 0.0100 +S32 C13 C14 SINGLE n 1.528 0.0100 1.528 0.0100 +S32 C8 C9 SINGLE n 1.517 0.0200 1.517 0.0200 +S32 C7 C8 SINGLE n 1.521 0.0200 1.521 0.0200 +S32 C6 C7 SINGLE n 1.530 0.0100 1.530 0.0100 +S32 C5 C6 SINGLE n 1.519 0.0178 1.519 0.0178 +S32 C4 C5 SINGLE n 1.556 0.0200 1.556 0.0200 +S32 S1 C5 SINGLE n 1.818 0.0148 1.818 0.0148 +S32 N2 C4 SINGLE n 1.446 0.0100 1.446 0.0100 +S32 C1 N2 SINGLE n 1.346 0.0100 1.346 0.0100 +S32 C2 C4 SINGLE n 1.547 0.0194 1.547 0.0194 +S32 C3 S1 SINGLE n 1.787 0.0200 1.787 0.0200 +S32 O1 C1 DOUBLE n 1.240 0.0100 1.240 0.0100 +S32 C1 N1 SINGLE n 1.346 0.0100 1.346 0.0100 +S32 C2 C3 SINGLE n 1.529 0.0100 1.529 0.0100 +S32 N1 C2 SINGLE n 1.447 0.0100 1.447 0.0100 +S32 N2 H1 SINGLE n 1.013 0.0120 0.863 0.0172 +S32 N1 H2 SINGLE n 1.013 0.0120 0.863 0.0172 +S32 C2 H3 SINGLE n 1.092 0.0100 0.987 0.0184 +S32 C4 H4 SINGLE n 1.092 0.0100 0.987 0.0184 +S32 C3 H5 SINGLE n 1.092 0.0100 0.990 0.0100 +S32 C3 H6 SINGLE n 1.092 0.0100 0.990 0.0100 +S32 C5 H7 SINGLE n 1.092 0.0100 1.000 0.0100 +S32 C6 H8 SINGLE n 1.092 0.0100 0.980 0.0163 +S32 C6 H9 SINGLE n 1.092 0.0100 0.980 0.0163 +S32 C7 H10 SINGLE n 1.092 0.0100 0.982 0.0163 +S32 C7 H11 SINGLE n 1.092 0.0100 0.982 0.0163 +S32 C8 H12 SINGLE n 1.092 0.0100 0.982 0.0161 +S32 C8 H13 SINGLE n 1.092 0.0100 0.982 0.0161 +S32 C9 H14 SINGLE n 1.092 0.0100 0.981 0.0172 +S32 C9 H15 SINGLE n 1.092 0.0100 0.981 0.0172 +S32 N3 H16 SINGLE n 1.013 0.0120 0.874 0.0200 +S32 C11 H17 SINGLE n 1.092 0.0100 0.979 0.0175 +S32 C11 H18 SINGLE n 1.092 0.0100 0.979 0.0175 +S32 C27 H19 SINGLE n 1.092 0.0100 0.982 0.0161 +S32 C27 H20 SINGLE n 1.092 0.0100 0.982 0.0161 +S32 C12 H21 SINGLE n 1.092 0.0100 0.980 0.0176 +S32 C12 H22 SINGLE n 1.092 0.0100 0.980 0.0176 +S32 C13 H23 SINGLE n 1.092 0.0100 0.981 0.0155 +S32 C13 H24 SINGLE n 1.092 0.0100 0.981 0.0155 +S32 C14 H25 SINGLE n 1.092 0.0100 0.979 0.0139 +S32 C14 H26 SINGLE n 1.092 0.0100 0.979 0.0139 +S32 C19 H27 SINGLE n 1.085 0.0150 0.931 0.0200 +S32 C18 H28 SINGLE n 1.085 0.0150 0.944 0.0160 +S32 C17 H29 SINGLE n 1.085 0.0150 0.943 0.0187 +S32 C16 H30 SINGLE n 1.085 0.0150 0.943 0.0157 +S32 C20 H31 SINGLE n 1.092 0.0100 0.981 0.0155 +S32 C20 H32 SINGLE n 1.092 0.0100 0.981 0.0155 +S32 C21 H33 SINGLE n 1.092 0.0100 0.979 0.0139 +S32 C21 H34 SINGLE n 1.092 0.0100 0.979 0.0139 +S32 C26 H35 SINGLE n 1.085 0.0150 0.931 0.0200 +S32 C25 H36 SINGLE n 1.085 0.0150 0.944 0.0160 +S32 C24 H37 SINGLE n 1.085 0.0150 0.943 0.0187 +S32 C23 H38 SINGLE n 1.085 0.0150 0.943 0.0157 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +S32 CU1 N6 C23 121.0210 5.0 +S32 CU1 N6 C22 121.0210 5.0 +S32 CU1 N5 C16 121.0210 5.0 +S32 CU1 N5 C15 121.0210 5.0 +S32 CU1 N4 C12 109.47 5.0 +S32 CU1 N4 C20 109.47 5.0 +S32 CU1 N4 C13 109.47 5.0 +S32 N2 C1 O1 125.896 1.55 +S32 N2 C1 N1 108.208 1.50 +S32 O1 C1 N1 125.896 1.55 +S32 C4 N2 C1 113.758 1.58 +S32 C4 N2 H1 124.258 3.00 +S32 C1 N2 H1 121.984 3.00 +S32 C1 N1 C2 113.758 1.58 +S32 C1 N1 H2 121.984 3.00 +S32 C2 N1 H2 124.258 3.00 +S32 C4 C2 C3 108.476 3.00 +S32 C4 C2 N1 102.833 1.50 +S32 C4 C2 H3 110.728 1.50 +S32 C3 C2 N1 114.000 3.00 +S32 C3 C2 H3 110.608 1.50 +S32 N1 C2 H3 110.185 1.50 +S32 C5 C4 N2 114.000 3.00 +S32 C5 C4 C2 108.461 1.50 +S32 C5 C4 H4 110.742 1.50 +S32 N2 C4 C2 102.833 1.50 +S32 N2 C4 H4 110.185 1.50 +S32 C2 C4 H4 110.728 1.50 +S32 S1 C3 C2 106.405 3.00 +S32 S1 C3 H5 110.460 1.50 +S32 S1 C3 H6 110.460 1.50 +S32 C2 C3 H5 110.391 1.50 +S32 C2 C3 H6 110.391 1.50 +S32 H5 C3 H6 108.555 1.50 +S32 C5 S1 C3 89.912 3.00 +S32 C6 C5 C4 115.638 3.00 +S32 C6 C5 S1 112.468 3.00 +S32 C6 C5 H7 107.958 1.50 +S32 C4 C5 S1 104.439 3.00 +S32 C4 C5 H7 108.008 1.50 +S32 S1 C5 H7 107.905 1.50 +S32 C7 C6 C5 114.367 3.00 +S32 C7 C6 H8 108.645 1.50 +S32 C7 C6 H9 108.645 1.50 +S32 C5 C6 H8 108.636 1.50 +S32 C5 C6 H9 108.636 1.50 +S32 H8 C6 H9 107.591 1.50 +S32 C8 C7 C6 112.579 3.00 +S32 C8 C7 H10 108.661 1.50 +S32 C8 C7 H11 108.661 1.50 +S32 C6 C7 H10 109.093 1.50 +S32 C6 C7 H11 109.093 1.50 +S32 H10 C7 H11 107.572 1.94 +S32 C9 C8 C7 113.986 3.00 +S32 C9 C8 H12 108.843 1.50 +S32 C9 C8 H13 108.843 1.50 +S32 C7 C8 H12 108.606 1.80 +S32 C7 C8 H13 108.606 1.80 +S32 H12 C8 H13 107.566 1.82 +S32 C10 C9 C8 112.779 1.69 +S32 C10 C9 H14 108.933 1.50 +S32 C10 C9 H15 108.933 1.50 +S32 C8 C9 H14 108.951 1.50 +S32 C8 C9 H15 108.951 1.50 +S32 H14 C9 H15 107.827 1.56 +S32 O2 C10 N3 121.672 1.50 +S32 O2 C10 C9 121.605 1.50 +S32 N3 C10 C9 116.724 2.00 +S32 C11 N3 C10 124.354 3.00 +S32 C11 N3 H16 118.140 3.00 +S32 C10 N3 H16 117.506 3.00 +S32 C27 C11 N3 111.909 2.44 +S32 C27 C11 H17 109.341 1.50 +S32 C27 C11 H18 109.341 1.50 +S32 N3 C11 H17 108.989 1.50 +S32 N3 C11 H18 108.989 1.50 +S32 H17 C11 H18 107.932 1.94 +S32 C12 C27 C11 113.554 3.00 +S32 C12 C27 H19 108.948 1.50 +S32 C12 C27 H20 108.948 1.50 +S32 C11 C27 H19 108.968 1.50 +S32 C11 C27 H20 108.968 1.50 +S32 H19 C27 H20 107.601 2.35 +S32 N4 C12 C27 114.046 3.00 +S32 N4 C12 H21 108.829 1.76 +S32 N4 C12 H22 108.829 1.76 +S32 C27 C12 H21 108.861 1.50 +S32 C27 C12 H22 108.861 1.50 +S32 H21 C12 H22 107.637 1.50 +S32 N4 C13 C14 114.325 3.00 +S32 N4 C13 H23 108.350 1.50 +S32 N4 C13 H24 108.350 1.50 +S32 C14 C13 H23 108.636 1.50 +S32 C14 C13 H24 108.636 1.50 +S32 H23 C13 H24 107.729 1.50 +S32 C15 C14 C13 111.100 1.50 +S32 C15 C14 H25 109.126 1.50 +S32 C15 C14 H26 109.126 1.50 +S32 C13 C14 H25 109.564 1.50 +S32 C13 C14 H26 109.564 1.50 +S32 H25 C14 H26 107.895 1.50 +S32 N5 C15 C19 121.656 1.50 +S32 N5 C15 C14 116.715 1.50 +S32 C19 C15 C14 121.629 1.89 +S32 C18 C19 C15 119.320 1.50 +S32 C18 C19 H27 120.564 1.50 +S32 C15 C19 H27 120.117 1.50 +S32 C17 C18 C19 119.034 1.50 +S32 C17 C18 H28 120.498 1.50 +S32 C19 C18 H28 120.467 1.50 +S32 C16 C17 C18 118.416 1.50 +S32 C16 C17 H29 120.724 1.50 +S32 C18 C17 H29 120.859 1.50 +S32 C17 C16 N5 123.607 1.50 +S32 C17 C16 H30 118.470 1.50 +S32 N5 C16 H30 117.931 1.50 +S32 C16 N5 C15 117.958 1.50 +S32 C12 N4 C20 114.336 3.00 +S32 C12 N4 C13 114.336 3.00 +S32 C20 N4 C13 112.624 3.00 +S32 C21 C20 N4 114.325 3.00 +S32 C21 C20 H31 108.636 1.50 +S32 C21 C20 H32 108.636 1.50 +S32 N4 C20 H31 108.350 1.50 +S32 N4 C20 H32 108.350 1.50 +S32 H31 C20 H32 107.729 1.50 +S32 C22 C21 C20 111.100 1.50 +S32 C22 C21 H33 109.126 1.50 +S32 C22 C21 H34 109.126 1.50 +S32 C20 C21 H33 109.564 1.50 +S32 C20 C21 H34 109.564 1.50 +S32 H33 C21 H34 107.895 1.50 +S32 C26 C22 N6 121.656 1.50 +S32 C26 C22 C21 121.629 1.89 +S32 N6 C22 C21 116.715 1.50 +S32 C23 N6 C22 117.958 1.50 +S32 C25 C26 C22 119.320 1.50 +S32 C25 C26 H35 120.564 1.50 +S32 C22 C26 H35 120.117 1.50 +S32 C24 C25 C26 119.034 1.50 +S32 C24 C25 H36 120.498 1.50 +S32 C26 C25 H36 120.467 1.50 +S32 C25 C24 C23 118.416 1.50 +S32 C25 C24 H37 120.859 1.50 +S32 C23 C24 H37 120.724 1.50 +S32 C24 C23 N6 123.607 1.50 +S32 C24 C23 H38 118.470 1.50 +S32 N6 C23 H38 117.931 1.50 +S32 O3 CU1 N4 99.48 10.45 +S32 O3 CU1 N6 99.48 10.45 +S32 O3 CU1 N5 99.48 10.45 +S32 N4 CU1 N6 115.52 14.69 +S32 N4 CU1 N5 115.52 14.69 +S32 N6 CU1 N5 115.52 14.69 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +S32 sp3_sp3_1 C6 C7 C8 C9 180.000 10.0 3 +S32 sp3_sp3_2 C7 C8 C9 C10 180.000 10.0 3 +S32 sp2_sp3_1 O2 C10 C9 C8 120.000 20.0 6 +S32 sp2_sp2_1 O2 C10 N3 C11 0.000 5.0 2 +S32 sp2_sp3_2 C10 N3 C11 C27 120.000 20.0 6 +S32 sp3_sp3_3 N3 C11 C27 C12 180.000 10.0 3 +S32 sp3_sp3_4 N4 C12 C27 C11 180.000 10.0 3 +S32 sp3_sp3_5 C27 C12 N4 C20 180.000 10.0 3 +S32 sp3_sp3_6 N4 C13 C14 C15 180.000 10.0 3 +S32 sp3_sp3_7 C14 C13 N4 C12 180.000 10.0 3 +S32 sp2_sp2_2 O1 C1 N2 C4 180.000 5.0 1 +S32 sp2_sp2_3 O1 C1 N1 C2 180.000 5.0 1 +S32 sp2_sp3_3 N5 C15 C14 C13 -90.000 20.0 6 +S32 const_0 C14 C15 C19 C18 180.000 0.0 1 +S32 const_1 C14 C15 N5 C16 180.000 0.0 1 +S32 const_2 C17 C18 C19 C15 0.000 0.0 1 +S32 const_3 C16 C17 C18 C19 0.000 0.0 1 +S32 const_4 N5 C16 C17 C18 0.000 0.0 1 +S32 const_5 C17 C16 N5 C15 0.000 0.0 1 +S32 sp3_sp3_8 C21 C20 N4 C12 -60.000 10.0 3 +S32 sp3_sp3_9 N4 C20 C21 C22 180.000 10.0 3 +S32 sp2_sp3_4 C26 C22 C21 C20 -90.000 20.0 6 +S32 sp2_sp3_5 C1 N2 C4 C5 120.000 20.0 6 +S32 const_6 C21 C22 N6 C23 180.000 0.0 1 +S32 const_7 C21 C22 C26 C25 180.000 0.0 1 +S32 const_8 C24 C23 N6 C22 0.000 0.0 1 +S32 const_9 C24 C25 C26 C22 0.000 0.0 1 +S32 const_10 C23 C24 C25 C26 0.000 0.0 1 +S32 const_11 N6 C23 C24 C25 0.000 0.0 1 +S32 sp2_sp3_6 C1 N1 C2 C4 0.000 20.0 6 +S32 sp3_sp3_10 C3 C2 C4 C5 60.000 10.0 3 +S32 sp3_sp3_11 C4 C2 C3 S1 180.000 10.0 3 +S32 sp3_sp3_12 N2 C4 C5 C6 -60.000 10.0 3 +S32 sp3_sp3_13 C2 C3 S1 C5 -60.000 10.0 3 +S32 sp3_sp3_14 C6 C5 S1 C3 -60.000 10.0 3 +S32 sp3_sp3_15 C4 C5 C6 C7 180.000 10.0 3 +S32 sp3_sp3_16 C5 C6 C7 C8 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +S32 chir_1 C2 N1 C3 C4 negative +S32 chir_2 C4 N2 C5 C2 positive +S32 chir_3 C5 S1 C4 C6 positive +S32 chir_4 N4 C13 C20 C12 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +S32 plan-8 CU1 0.060 +S32 plan-8 N6 0.060 +S32 plan-8 C23 0.060 +S32 plan-8 C22 0.060 +S32 plan-9 CU1 0.060 +S32 plan-9 N5 0.060 +S32 plan-9 C16 0.060 +S32 plan-9 C15 0.060 +S32 plan-1 C14 0.020 +S32 plan-1 C15 0.020 +S32 plan-1 C16 0.020 +S32 plan-1 C17 0.020 +S32 plan-1 C18 0.020 +S32 plan-1 C19 0.020 +S32 plan-1 H27 0.020 +S32 plan-1 H28 0.020 +S32 plan-1 H29 0.020 +S32 plan-1 H30 0.020 +S32 plan-1 N5 0.020 +S32 plan-2 C21 0.020 +S32 plan-2 C22 0.020 +S32 plan-2 C23 0.020 +S32 plan-2 C24 0.020 +S32 plan-2 C25 0.020 +S32 plan-2 C26 0.020 +S32 plan-2 H35 0.020 +S32 plan-2 H36 0.020 +S32 plan-2 H37 0.020 +S32 plan-2 H38 0.020 +S32 plan-2 N6 0.020 +S32 plan-3 C1 0.020 +S32 plan-3 N1 0.020 +S32 plan-3 N2 0.020 +S32 plan-3 O1 0.020 +S32 plan-4 C1 0.020 +S32 plan-4 C4 0.020 +S32 plan-4 H1 0.020 +S32 plan-4 N2 0.020 +S32 plan-5 C1 0.020 +S32 plan-5 C2 0.020 +S32 plan-5 H2 0.020 +S32 plan-5 N1 0.020 +S32 plan-6 C10 0.020 +S32 plan-6 C9 0.020 +S32 plan-6 N3 0.020 +S32 plan-6 O2 0.020 +S32 plan-7 C10 0.020 +S32 plan-7 C11 0.020 +S32 plan-7 H16 0.020 +S32 plan-7 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +S32 ring-1 C1 NO +S32 ring-1 N2 NO +S32 ring-1 N1 NO +S32 ring-1 C2 NO +S32 ring-1 C4 NO +S32 ring-2 C15 YES +S32 ring-2 C19 YES +S32 ring-2 C18 YES +S32 ring-2 C17 YES +S32 ring-2 C16 YES +S32 ring-2 N5 YES +S32 ring-3 C22 YES +S32 ring-3 N6 YES +S32 ring-3 C26 YES +S32 ring-3 C25 YES +S32 ring-3 C24 YES +S32 ring-3 C23 YES +S32 ring-4 C2 NO +S32 ring-4 C4 NO +S32 ring-4 C3 NO +S32 ring-4 S1 NO +S32 ring-4 C5 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +S32 acedrg 311 'dictionary generator' +S32 'acedrg_database' 12 'data source' +S32 rdkit 2019.09.1 'Chemoinformatics tool' +S32 servalcat 0.4.93 'optimization tool' +S32 metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/S3F.cif b/s/S3F.cif index 5e0c7bbf6..b1d57c573 100644 --- a/s/S3F.cif +++ b/s/S3F.cif @@ -7,26 +7,27 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -S3F S3F 'oxidized [Fe4-S3] cluster ' NON-POLYMER 8 8 . +S3F S3F "oxidized [Fe4-S3] cluster" NON-POLYMER 4 0 . data_comp_S3F loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -S3F S2 S S 0 13.701 1.756 -16.336 -S3F FE2 FE FE 0.000 13.511 1.220 -18.602 -S3F S3 S S 0.000 14.025 3.165 -19.517 -S3F FE3 FE FE 0.000 14.790 3.374 -17.442 -S3F S1 S S 0.000 11.429 0.484 -19.062 -S3F FE1 FE FE 0.000 11.597 1.964 -17.083 -S3F O1 O O 0.000 11.804 3.289 -15.862 -S3F FE4 FE FE 0.000 10.216 2.367 -19.800 +S3F S2 S2 S S -2.00 13.592 1.560 -16.333 +S3F FE2 FE2 FE FE 0.00 13.624 1.237 -18.581 +S3F S3 S3 S S -2.00 13.943 3.223 -19.633 +S3F FE3 FE3 FE FE 0.00 14.615 3.254 -17.465 +S3F S1 S1 S S -2.00 11.467 0.578 -18.842 +S3F FE1 FE1 FE FE 0.00 11.446 2.132 -17.086 +S3F O1 O1 O O -1 11.351 3.502 -15.643 +S3F FE4 FE4 FE FE 0.00 10.304 2.310 -19.658 loop_ _chem_comp_bond.comp_id @@ -37,15 +38,26 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -S3F FE4 S1 SING 2.782 0.020 2.782 0.020 -S3F S3 FE2 SING 2.579 0.020 2.579 0.020 -S3F S3 FE3 SING 2.549 0.020 2.549 0.020 -S3F S1 FE2 SING 2.579 0.020 2.579 0.020 -S3F S1 FE1 SING 2.579 0.020 2.579 0.020 -S3F FE2 S2 SING 2.579 0.020 2.579 0.020 -S3F FE3 S2 SING 2.549 0.020 2.549 0.020 -S3F FE1 S2 SING 2.579 0.020 2.579 0.020 -S3F FE1 O1 SING 2.037 0.010 2.037 0.010 +S3F FE4 S1 SING 2.24 0.03 2.24 0.03 +S3F S3 FE2 SING 2.27 0.04 2.27 0.04 +S3F S3 FE3 SING 2.27 0.04 2.27 0.04 +S3F S1 FE2 SING 2.28 0.04 2.28 0.04 +S3F S1 FE1 SING 2.3 0.09 2.3 0.09 +S3F FE2 S2 SING 2.28 0.04 2.28 0.04 +S3F FE3 S2 SING 2.28 0.04 2.28 0.04 +S3F FE1 S2 SING 2.3 0.09 2.3 0.09 +S3F FE1 O1 SING 1.99 0.13 1.99 0.13 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +S3F acedrg 311 'dictionary generator' +S3F 'acedrg_database' 12 'data source' +S3F rdkit 2019.09.1 'Chemoinformatics tool' +S3F metalCoord 0.1.63 'metal coordination analysis' +S3F servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -54,30 +66,10 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -S3F FE2 S2 FE3 98.857 3.00 -S3F FE2 S2 FE1 98.857 3.00 -S3F FE3 S2 FE1 3.000 3.00 -S3F S3 FE2 S1 101.535 3.00 -S3F S3 FE2 S2 101.535 3.00 -S3F S1 FE2 S2 101.535 3.00 -S3F FE2 S3 FE3 78.157 3.00 -S3F S3 FE3 S2 180.000 3.00 -S3F FE4 S1 FE2 3.000 3.00 -S3F FE4 S1 FE1 3.000 3.00 -S3F FE2 S1 FE1 98.857 3.00 -S3F S1 FE1 S2 101.535 3.00 -S3F S1 FE1 O1 101.535 3.00 -S3F S2 FE1 O1 101.535 3.00 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -S3F other_tor_1 S1 FE2 S3 FE3 180.000 10.00 1 -S3F other_tor_2 S2 FE3 S3 FE2 180.000 10.00 1 +S3F S2 FE1 S1 90.0 5.0 +S3F S2 FE1 O1 90.0 5.0 +S3F S1 FE1 O1 180.0 5.0 +S3F S2 FE2 S3 109.5 7.61 +S3F S2 FE2 S1 109.5 7.61 +S3F S3 FE2 S1 109.5 7.61 +S3F S2 FE3 S3 109.5 7.61 diff --git a/s/S5Q.cif b/s/S5Q.cif index f5da99c63..a80ff82bb 100644 --- a/s/S5Q.cif +++ b/s/S5Q.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -S5Q S5Q s5q NON-POLYMER 1 1 '.' +S5Q S5Q "FeFe cofactor" NON-POLYMER 10 0 . data_comp_S5Q loop_ @@ -17,70 +17,78 @@ _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_model_Cartn_x_ideal -_chem_comp_atom.pdbx_model_Cartn_y_ideal -_chem_comp_atom.pdbx_model_Cartn_z_ideal -S5Q S4B S1 S S -1 -2.713 1.138 1.230 -S5Q FE8 FE1 FE FE 0 -3.969 0.050 -0.218 -S5Q FE5 FE2 FE FE 0 -1.178 -0.322 1.519 -S5Q S3A S2 S S 0 0.187 -1.068 3.064 -S5Q FE7 FE3 FE FE 0 -1.186 1.391 -0.343 -S5Q S5A S3 S S 0 0.036 3.229 -0.403 -S5Q S3B S4 S S -1 -2.475 0.451 -1.763 -S5Q FE6 FE4 FE FE 0 -1.203 -1.095 -0.962 -S5Q S2B S5 S S 0 0.090 -2.599 -1.915 -S5Q S1B S6 S S -1 -2.711 -1.566 0.548 -S5Q CX C1 C C 2 0.154 -0.034 0.096 -S5Q FE4 FE5 FE FE 0 1.540 -0.542 1.407 -S5Q S1A S7 S S -1 3.021 -1.699 0.298 -S5Q S4A S8 S S -1 2.809 1.301 1.383 -S5Q FE1 FE6 FE FE 0 2.746 0.164 -0.213 -S5Q FE3 FE7 FE FE 0 1.398 1.466 -0.316 -S5Q S2A S9 S S -1 2.465 0.651 -2.063 -S5Q FE2 FE8 FE FE 0 1.412 -1.013 -1.113 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +S5Q S4B S4B S S -2.00 -13.243 1.582 52.757 +S5Q FE8 FE8 FE FE 0.00 -14.090 1.841 50.416 +S5Q FE5 FE5 FE FE 0.00 -15.379 2.242 53.010 +S5Q S3A S3A S S -2.00 -15.872 3.390 54.882 +S5Q FE7 FE7 FE FE 0.00 -14.719 -0.099 52.511 +S5Q S5A S5A S S -2.00 -14.367 -1.948 53.746 +S5Q S3B S3B S S -2.00 -15.187 -0.407 50.332 +S5Q FE6 FE6 FE FE 0.00 -16.687 0.904 51.379 +S5Q S2B S2B S S -2.00 -18.855 0.339 51.163 +S5Q S1B S1B S S -2.00 -16.168 3.072 51.073 +S5Q CX CX C C -4.00 -16.371 0.590 53.272 +S5Q FE4 FE4 FE FE 0.00 -16.925 1.401 54.952 +S5Q S1A S1A S S -2.00 -19.170 1.460 54.802 +S5Q S4A S4A S S -2.00 -16.199 -0.051 56.511 +S5Q FE1 FE1 FE FE 0.00 -18.275 -0.448 55.650 +S5Q FE3 FE3 FE FE 0.00 -16.261 -0.955 54.451 +S5Q S2A S2A S S -2.00 -18.174 -2.071 54.048 +S5Q FE2 FE2 FE FE 0.00 -18.242 0.054 53.310 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -S5Q S4B FE8 SING N N 1 2.359 0.124 2.359 0.124 -S5Q S4B FE5 SING N N 2 2.409 0.05 2.409 0.05 -S5Q S4B FE7 SING N N 3 2.409 0.05 2.409 0.05 -S5Q FE8 S3B SING N N 4 2.359 0.124 2.359 0.124 -S5Q FE8 S1B SING N N 5 2.359 0.124 2.359 0.124 -S5Q FE5 S3A SING N N 6 2.409 0.05 2.409 0.05 -S5Q FE5 S1B SING N N 7 2.409 0.05 2.409 0.05 -S5Q FE5 CX SING N N 8 2.034 0.05 2.034 0.05 -S5Q S3A FE4 SING N N 9 2.409 0.05 2.409 0.05 -S5Q FE7 S5A SING N N 10 2.409 0.05 2.409 0.05 -S5Q FE7 S3B SING N N 11 2.409 0.05 2.409 0.05 -S5Q FE7 CX SING N N 12 2.034 0.05 2.034 0.05 -S5Q S5A FE3 SING N N 13 2.409 0.05 2.409 0.05 -S5Q S3B FE6 SING N N 14 2.409 0.05 2.409 0.05 -S5Q FE6 S2B SING N N 15 2.409 0.05 2.409 0.05 -S5Q FE6 S1B SING N N 16 2.409 0.05 2.409 0.05 -S5Q FE6 CX SING N N 17 2.034 0.05 2.034 0.05 -S5Q S2B FE2 SING N N 18 2.409 0.05 2.409 0.05 -S5Q CX FE4 SING N N 19 2.034 0.05 2.034 0.05 -S5Q CX FE3 SING N N 20 2.034 0.05 2.034 0.05 -S5Q CX FE2 SING N N 21 2.034 0.05 2.034 0.05 -S5Q FE4 S1A SING N N 22 2.409 0.05 2.409 0.05 -S5Q FE4 S4A SING N N 23 2.409 0.05 2.409 0.05 -S5Q S1A FE1 SING N N 24 2.322 0.044 2.322 0.044 -S5Q S1A FE2 SING N N 25 2.409 0.05 2.409 0.05 -S5Q S4A FE1 SING N N 26 2.322 0.044 2.322 0.044 -S5Q S4A FE3 SING N N 27 2.409 0.05 2.409 0.05 -S5Q FE1 S2A SING N N 28 2.322 0.044 2.322 0.044 -S5Q FE3 S2A SING N N 29 2.409 0.05 2.409 0.05 -S5Q S2A FE2 SING N N 30 2.409 0.05 2.409 0.05 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +S5Q S4B FE8 SING 2.36 0.12 2.36 0.12 +S5Q S4B FE5 SING 2.25 0.01 2.25 0.01 +S5Q S4B FE7 SING 2.25 0.01 2.25 0.01 +S5Q FE8 S3B SING 2.36 0.12 2.36 0.12 +S5Q FE8 S1B SING 2.36 0.12 2.36 0.12 +S5Q FE5 S3A SING 2.25 0.01 2.25 0.01 +S5Q FE5 S1B SING 2.25 0.01 2.25 0.01 +S5Q FE5 CX SING 2.04 0.06 2.04 0.06 +S5Q S3A FE4 SING 2.25 0.01 2.25 0.01 +S5Q FE7 S5A SING 2.25 0.01 2.25 0.01 +S5Q FE7 S3B SING 2.25 0.01 2.25 0.01 +S5Q FE7 CX SING 2.04 0.06 2.04 0.06 +S5Q S5A FE3 SING 2.25 0.01 2.25 0.01 +S5Q S3B FE6 SING 2.25 0.01 2.25 0.01 +S5Q FE6 S2B SING 2.25 0.01 2.25 0.01 +S5Q FE6 S1B SING 2.25 0.01 2.25 0.01 +S5Q FE6 CX SING 2.04 0.06 2.04 0.06 +S5Q S2B FE2 SING 2.25 0.01 2.25 0.01 +S5Q CX FE4 SING 2.04 0.06 2.04 0.06 +S5Q CX FE3 SING 2.04 0.06 2.04 0.06 +S5Q CX FE2 SING 2.04 0.06 2.04 0.06 +S5Q FE4 S1A SING 2.25 0.01 2.25 0.01 +S5Q FE4 S4A SING 2.25 0.01 2.25 0.01 +S5Q S1A FE1 SING 2.27 0.04 2.27 0.04 +S5Q S1A FE2 SING 2.25 0.01 2.25 0.01 +S5Q S4A FE1 SING 2.28 0.04 2.28 0.04 +S5Q S4A FE3 SING 2.25 0.01 2.25 0.01 +S5Q FE1 S2A SING 2.28 0.04 2.28 0.04 +S5Q FE3 S2A SING 2.25 0.01 2.25 0.01 +S5Q S2A FE2 SING 2.25 0.01 2.25 0.01 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +S5Q acedrg 311 'dictionary generator' +S5Q 'acedrg_database' 12 'data source' +S5Q rdkit 2019.09.1 'Chemoinformatics tool' +S5Q metalCoord 0.1.63 'metal coordination analysis' +S5Q servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -89,75 +97,45 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -S5Q S2A FE1 S1A 109.494 7.651 -S5Q S2A FE1 S4A 109.494 7.651 -S5Q S1A FE1 S4A 109.494 7.651 -S5Q S2B FE2 S2A 109.471 5.0 -S5Q S2B FE2 CX 109.471 5.0 -S5Q S2B FE2 S1A 109.471 5.0 -S5Q S2A FE2 CX 109.471 5.0 -S5Q S2A FE2 S1A 109.471 5.0 -S5Q CX FE2 S1A 109.471 5.0 -S5Q S2A FE3 S5A 109.471 5.0 -S5Q S2A FE3 CX 109.471 5.0 -S5Q S2A FE3 S4A 109.471 5.0 -S5Q S5A FE3 CX 109.471 5.0 -S5Q S5A FE3 S4A 109.471 5.0 -S5Q CX FE3 S4A 109.471 5.0 -S5Q S3A FE4 S1A 109.471 5.0 -S5Q S3A FE4 S4A 109.471 5.0 -S5Q S3A FE4 CX 109.471 5.0 -S5Q S1A FE4 S4A 109.471 5.0 -S5Q S1A FE4 CX 109.471 5.0 -S5Q S4A FE4 CX 109.471 5.0 -S5Q S1B FE5 S3A 109.471 5.0 -S5Q S1B FE5 CX 109.471 5.0 -S5Q S1B FE5 S4B 109.471 5.0 -S5Q S3A FE5 CX 109.471 5.0 -S5Q S3A FE5 S4B 109.471 5.0 -S5Q CX FE5 S4B 109.471 5.0 -S5Q S3B FE6 S2B 109.471 5.0 -S5Q S3B FE6 S1B 109.471 5.0 -S5Q S3B FE6 CX 109.471 5.0 -S5Q S2B FE6 S1B 109.471 5.0 -S5Q S2B FE6 CX 109.471 5.0 -S5Q S1B FE6 CX 109.471 5.0 -S5Q S4B FE7 S5A 109.471 5.0 -S5Q S4B FE7 CX 109.471 5.0 -S5Q S4B FE7 S3B 109.471 5.0 -S5Q S5A FE7 CX 109.471 5.0 -S5Q S5A FE7 S3B 109.471 5.0 -S5Q CX FE7 S3B 109.471 5.0 -S5Q S3B FE8 S1B 90.0 5.0 -S5Q S3B FE8 S4B 90.0 5.0 -S5Q S1B FE8 S4B 90.0 5.0 -S5Q FE8 S1B FE5 80.264 5.0 -S5Q FE8 S4B FE5 80.264 5.0 -S5Q FE8 S1B FE6 80.264 5.0 -S5Q FE8 S3B FE6 80.264 5.0 -S5Q FE8 S4B FE7 80.264 5.0 -S5Q FE8 S3B FE7 80.264 5.0 -S5Q FE5 S1B FE6 70.529 5.0 -S5Q FE5 CX FE6 70.529 5.0 -S5Q FE5 S4B FE7 70.529 5.0 -S5Q FE5 CX FE7 70.529 5.0 -S5Q FE7 S3B FE6 70.529 5.0 -S5Q FE7 CX FE6 70.529 5.0 -S5Q FE5 S3A FE4 70.529 5.0 -S5Q FE5 CX FE4 70.529 5.0 -S5Q FE6 CX FE2 70.529 5.0 -S5Q FE6 S2B FE2 70.529 5.0 -S5Q FE4 CX FE3 70.529 5.0 -S5Q FE4 S4A FE3 70.529 5.0 -S5Q FE4 CX FE2 70.529 5.0 -S5Q FE4 S1A FE2 70.529 5.0 -S5Q FE4 S1A FE1 70.518 5.0 -S5Q FE4 S4A FE1 70.518 5.0 -S5Q FE1 S1A FE2 70.518 5.0 -S5Q FE1 S2A FE2 70.518 5.0 -S5Q FE1 S4A FE3 70.518 5.0 -S5Q FE1 S2A FE3 70.518 5.0 -S5Q FE7 CX FE3 70.529 5.0 -S5Q FE7 S5A FE3 70.529 5.0 -S5Q FE3 CX FE2 70.529 5.0 -S5Q FE3 S2A FE2 70.529 5.0 +S5Q S2A FE1 S1A 109.5 7.61 +S5Q S2A FE1 S4A 109.5 7.61 +S5Q S1A FE1 S4A 109.5 7.61 +S5Q S2B FE2 S2A 109.47 5.0 +S5Q S2B FE2 CX 109.47 5.0 +S5Q S2B FE2 S1A 109.47 5.0 +S5Q S2A FE2 CX 109.47 5.0 +S5Q S2A FE2 S1A 109.47 5.0 +S5Q CX FE2 S1A 109.47 5.0 +S5Q S2A FE3 S5A 109.47 5.0 +S5Q S2A FE3 CX 109.47 5.0 +S5Q S2A FE3 S4A 109.47 5.0 +S5Q S5A FE3 CX 109.47 5.0 +S5Q S5A FE3 S4A 109.47 5.0 +S5Q CX FE3 S4A 109.47 5.0 +S5Q S3A FE4 CX 109.47 5.0 +S5Q S3A FE4 S1A 109.47 5.0 +S5Q S3A FE4 S4A 109.47 5.0 +S5Q CX FE4 S1A 109.47 5.0 +S5Q CX FE4 S4A 109.47 5.0 +S5Q S1A FE4 S4A 109.47 5.0 +S5Q S1B FE5 S3A 109.47 5.0 +S5Q S1B FE5 CX 109.47 5.0 +S5Q S1B FE5 S4B 109.47 5.0 +S5Q S3A FE5 CX 109.47 5.0 +S5Q S3A FE5 S4B 109.47 5.0 +S5Q CX FE5 S4B 109.47 5.0 +S5Q S3B FE6 S2B 109.47 5.0 +S5Q S3B FE6 S1B 109.47 5.0 +S5Q S3B FE6 CX 109.47 5.0 +S5Q S2B FE6 S1B 109.47 5.0 +S5Q S2B FE6 CX 109.47 5.0 +S5Q S1B FE6 CX 109.47 5.0 +S5Q S3B FE7 S5A 109.47 5.0 +S5Q S3B FE7 CX 109.47 5.0 +S5Q S3B FE7 S4B 109.47 5.0 +S5Q S5A FE7 CX 109.47 5.0 +S5Q S5A FE7 S4B 109.47 5.0 +S5Q CX FE7 S4B 109.47 5.0 +S5Q S3B FE8 S1B 90.0 5.0 +S5Q S3B FE8 S4B 90.0 5.0 +S5Q S1B FE8 S4B 90.0 5.0 diff --git a/s/S5T.cif b/s/S5T.cif new file mode 100644 index 000000000..ec9143b45 --- /dev/null +++ b/s/S5T.cif @@ -0,0 +1,440 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +S5T S5T "Monolacunary Keggin (STA)" NON-POLYMER 40 40 . + +data_comp_S5T +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +S5T W2 W2 W W 11.00 -12.996 -4.835 -28.398 +S5T W4 W4 W W 11.00 -11.976 -3.254 -30.342 +S5T W5 W5 W W 11.00 -12.377 -5.387 -32.377 +S5T W3 W3 W W 11.00 -13.421 -6.971 -30.461 +S5T W1 W1 W W 11.00 -11.896 -7.599 -27.948 +S5T W7 W7 W W 11.00 -10.562 -3.669 -28.091 +S5T W6 W6 W W 11.00 -11.341 -7.839 -31.959 +S5T W2E W2E W W 11.00 -8.221 -4.637 -29.775 +S5T W3E W3E W W 11.00 -8.613 -6.657 -31.551 +S5T W5E W5E W W 11.00 -9.790 -8.476 -29.462 +S5T W1E W1E W W 11.00 -9.673 -4.207 -31.995 +S5T O3 O3 O O -2 -13.362 -3.394 -29.301 +S5T O2 O2 O O -2 -12.943 -3.930 -31.619 +S5T O1 O1 O O -2 -14.062 -5.672 -29.495 +S5T O10 O10 O O -1 -14.425 -4.586 -27.437 +S5T O11 O11 O O -1 -15.030 -7.628 -30.385 +S5T O12 O12 O O -1 -12.976 -8.528 -26.950 +S5T O13 O13 O O -1 -13.156 -4.781 -33.810 +S5T O14 O14 O O -1 -12.595 -1.735 -30.923 +S5T O15 O15 O O -2 -13.888 -6.091 -31.885 +S5T O16 O16 O O -2 -11.187 -2.378 -29.069 +S5T O17 O17 O O -2 -12.971 -8.268 -31.530 +S5T O18 O18 O O -1 -10.973 -7.572 -26.474 +S5T O1E O1E O O -2 -7.341 -5.764 -30.767 +S5T O20 O20 O O -2 -11.016 -9.044 -28.363 +S5T O21 O21 O OC -1 -11.507 -4.559 -29.271 +S5T O22 O22 O OC -1 -11.875 -6.433 -31.070 +S5T O23 O23 O O -2 -12.041 -6.869 -33.220 +S5T O2E O2E O O -1 -8.689 -8.520 -28.115 +S5T O3E O3E O O -1 -7.818 -5.715 -28.476 +S5T O4 O4 O OC -1 -10.540 -6.994 -28.888 +S5T O5 O5 O O -1 -11.304 -9.181 -33.065 +S5T O6 O6 O O -1 -10.082 -2.466 -26.929 +S5T O7 O7 O O -2 -12.123 -3.772 -27.330 +S5T O7E O7E O O -2 -8.997 -3.394 -28.821 +S5T O8 O8 O O -2 -12.662 -6.163 -27.317 +S5T O8E O8E O O -2 -8.298 -3.575 -31.146 +S5T O9 O9 O O -2 -13.082 -8.048 -29.140 +S5T O9E O9E O O -2 -8.608 -5.373 -32.723 +S5T O10E O10E O O -1 -6.728 -3.856 -29.341 +S5T O11E O11E O O -1 -7.411 -7.501 -32.483 +S5T O12E O12E O O -1 -9.307 -3.097 -33.284 +S5T O13E O13E O O -1 -9.201 -10.100 -29.664 +S5T O15E O15E O O -2 -8.408 -7.936 -30.382 +S5T O16E O16E O O -1 -10.054 -4.786 -26.864 +S5T O17E O17E O O -2 -9.761 -7.460 -32.588 +S5T O18E O18E O O -2 -10.570 -2.885 -31.300 +S5T O19E O19E O OC -1 -9.491 -5.395 -30.720 +S5T O20E O20E O O -2 -10.912 -4.769 -33.077 +S5T O23E O23E O O -2 -10.811 -8.994 -30.774 +S5T SI1 SI1 SI SI 0 -10.849 -5.846 -29.980 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +S5T O3 O +S5T O2 O +S5T O1 O +S5T O10 O +S5T O11 O +S5T O12 O +S5T O13 O +S5T O14 O +S5T O15 O +S5T O16 O +S5T O17 O +S5T O18 O +S5T O1E O +S5T O20 O +S5T O21 O(SiO3) +S5T O22 O(SiO3) +S5T O23 O +S5T O2E O +S5T O3E O +S5T O4 O(SiO3) +S5T O5 O +S5T O6 O +S5T O7 O +S5T O7E O +S5T O8 O +S5T O8E O +S5T O9 O +S5T O9E O +S5T O10E O +S5T O11E O +S5T O12E O +S5T O13E O +S5T O15E O +S5T O16E O +S5T O17E O +S5T O18E O +S5T O19E O(SiO3) +S5T O20E O +S5T O23E O +S5T SI1 Si(O)4 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +S5T O3 W2 SINGLE n 1.74 0.03 1.74 0.03 +S5T O3 W4 SINGLE n 1.74 0.03 1.74 0.03 +S5T O2 W4 SINGLE n 1.74 0.03 1.74 0.03 +S5T O2 W5 SINGLE n 1.74 0.03 1.74 0.03 +S5T O1 W2 SINGLE n 1.74 0.03 1.74 0.03 +S5T O1 W3 SINGLE n 1.74 0.03 1.74 0.03 +S5T O10 W2 SINGLE n 1.74 0.03 1.74 0.03 +S5T O11 W3 SINGLE n 1.74 0.03 1.74 0.03 +S5T O12 W1 SINGLE n 1.74 0.03 1.74 0.03 +S5T O13 W5 SINGLE n 1.74 0.03 1.74 0.03 +S5T O14 W4 SINGLE n 1.74 0.03 1.74 0.03 +S5T O15 W3 SINGLE n 1.74 0.03 1.74 0.03 +S5T O15 W5 SINGLE n 1.74 0.03 1.74 0.03 +S5T O16 W4 SINGLE n 1.74 0.03 1.74 0.03 +S5T O16 W7 SINGLE n 1.74 0.03 1.74 0.03 +S5T O17 W3 SINGLE n 1.74 0.03 1.74 0.03 +S5T O17 W6 SINGLE n 1.74 0.03 1.74 0.03 +S5T O18 W1 SINGLE n 1.74 0.03 1.74 0.03 +S5T O1E W2E SINGLE n 1.74 0.03 1.74 0.03 +S5T O1E W3E SINGLE n 1.74 0.03 1.74 0.03 +S5T O20 W1 SINGLE n 1.74 0.03 1.74 0.03 +S5T O20 W5E SINGLE n 1.74 0.03 1.74 0.03 +S5T O21 W2 SINGLE n 1.74 0.03 1.74 0.03 +S5T O21 W4 SINGLE n 1.74 0.03 1.74 0.03 +S5T O21 W7 SINGLE n 1.74 0.03 1.74 0.03 +S5T O22 W3 SINGLE n 1.74 0.03 1.74 0.03 +S5T O22 W5 SINGLE n 1.74 0.03 1.74 0.03 +S5T O22 W6 SINGLE n 1.74 0.03 1.74 0.03 +S5T O23 W5 SINGLE n 1.74 0.03 1.74 0.03 +S5T O23 W6 SINGLE n 1.74 0.03 1.74 0.03 +S5T O2E W5E SINGLE n 1.74 0.03 1.74 0.03 +S5T O3E W2E SINGLE n 1.74 0.03 1.74 0.03 +S5T O4 W1 SINGLE n 1.74 0.03 1.74 0.03 +S5T O4 W5E SINGLE n 1.74 0.03 1.74 0.03 +S5T O5 W6 SINGLE n 1.74 0.03 1.74 0.03 +S5T O6 W7 SINGLE n 1.74 0.03 1.74 0.03 +S5T O7 W2 SINGLE n 1.74 0.03 1.74 0.03 +S5T O7 W7 SINGLE n 1.74 0.03 1.74 0.03 +S5T O7E W2E SINGLE n 1.74 0.03 1.74 0.03 +S5T O7E W7 SINGLE n 1.74 0.03 1.74 0.03 +S5T O8 W1 SINGLE n 1.74 0.03 1.74 0.03 +S5T O8 W2 SINGLE n 1.74 0.03 1.74 0.03 +S5T O8E W1E SINGLE n 1.74 0.03 1.74 0.03 +S5T O8E W2E SINGLE n 1.74 0.03 1.74 0.03 +S5T O9 W1 SINGLE n 1.74 0.03 1.74 0.03 +S5T O9 W3 SINGLE n 1.74 0.03 1.74 0.03 +S5T O9E W1E SINGLE n 1.74 0.03 1.74 0.03 +S5T O9E W3E SINGLE n 1.74 0.03 1.74 0.03 +S5T W1E O12E SINGLE n 1.74 0.03 1.74 0.03 +S5T W1E O18E SINGLE n 1.74 0.03 1.74 0.03 +S5T W1E O19E SINGLE n 1.74 0.03 1.74 0.03 +S5T W1E O20E SINGLE n 1.74 0.03 1.74 0.03 +S5T W2E O10E SINGLE n 1.74 0.03 1.74 0.03 +S5T W2E O19E SINGLE n 1.74 0.03 1.74 0.03 +S5T W3E O11E SINGLE n 1.74 0.03 1.74 0.03 +S5T W3E O15E SINGLE n 1.74 0.03 1.74 0.03 +S5T W3E O17E SINGLE n 1.74 0.03 1.74 0.03 +S5T W3E O19E SINGLE n 1.74 0.03 1.74 0.03 +S5T W4 O18E SINGLE n 1.74 0.03 1.74 0.03 +S5T W5 O20E SINGLE n 1.74 0.03 1.74 0.03 +S5T W5E O13E SINGLE n 1.74 0.03 1.74 0.03 +S5T W5E O15E SINGLE n 1.74 0.03 1.74 0.03 +S5T W5E O23E SINGLE n 1.74 0.03 1.74 0.03 +S5T W6 O17E SINGLE n 1.74 0.03 1.74 0.03 +S5T W6 O23E SINGLE n 1.74 0.03 1.74 0.03 +S5T W7 O16E SINGLE n 1.74 0.03 1.74 0.03 +S5T O21 SI1 SINGLE n 1.609 0.0200 1.609 0.0200 +S5T O22 SI1 SINGLE n 1.609 0.0200 1.609 0.0200 +S5T O4 SI1 SINGLE n 1.609 0.0200 1.609 0.0200 +S5T O19E SI1 SINGLE n 1.609 0.0200 1.609 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +S5T W2 O3 W4 109.47 5.0 +S5T W2 O1 W3 109.47 5.0 +S5T W2 O21 W4 109.47 5.0 +S5T W2 O21 W7 109.47 5.0 +S5T W2 O21 SI1 109.47 5.0 +S5T W2 O7 W7 109.47 5.0 +S5T W2 O8 W1 109.47 5.0 +S5T W4 O2 W5 109.47 5.0 +S5T W4 O16 W7 109.47 5.0 +S5T W4 O21 W7 109.47 5.0 +S5T W4 O21 SI1 109.47 5.0 +S5T W4 O18E W1E 109.47 5.0 +S5T W5 O15 W3 109.47 5.0 +S5T W5 O22 W3 109.47 5.0 +S5T W5 O22 W6 109.47 5.0 +S5T W5 O22 SI1 109.47 5.0 +S5T W5 O23 W6 109.47 5.0 +S5T W5 O20E W1E 109.47 5.0 +S5T W3 O17 W6 109.47 5.0 +S5T W3 O22 W6 109.47 5.0 +S5T W3 O22 SI1 109.47 5.0 +S5T W3 O9 W1 109.47 5.0 +S5T W1 O20 W5E 109.47 5.0 +S5T W1 O4 W5E 109.47 5.0 +S5T W1 O4 SI1 109.47 5.0 +S5T W7 O21 SI1 109.47 5.0 +S5T W7 O7E W2E 109.47 5.0 +S5T W6 O22 SI1 109.47 5.0 +S5T W6 O17E W3E 109.47 5.0 +S5T W6 O23E W5E 109.47 5.0 +S5T W2E O1E W3E 109.47 5.0 +S5T W2E O8E W1E 109.47 5.0 +S5T W2E O19E W1E 109.47 5.0 +S5T W2E O19E W3E 109.47 5.0 +S5T W2E O19E SI1 109.47 5.0 +S5T W3E O9E W1E 109.47 5.0 +S5T W3E O15E W5E 109.47 5.0 +S5T W3E O19E W1E 109.47 5.0 +S5T W3E O19E SI1 109.47 5.0 +S5T W5E O4 SI1 109.47 5.0 +S5T W1E O19E SI1 109.47 5.0 +S5T O21 SI1 O22 109.410 3.00 +S5T O21 SI1 O4 109.410 3.00 +S5T O21 SI1 O19E 109.410 3.00 +S5T O22 SI1 O4 109.410 3.00 +S5T O22 SI1 O19E 109.410 3.00 +S5T O4 SI1 O19E 109.410 3.00 +S5T O12 W1 O18 89.68 7.0 +S5T O12 W1 O20 89.68 7.0 +S5T O12 W1 O4 168.94 8.32 +S5T O12 W1 O8 89.68 7.0 +S5T O12 W1 O9 89.68 7.0 +S5T O18 W1 O20 89.68 7.0 +S5T O18 W1 O4 89.68 7.0 +S5T O18 W1 O8 89.68 7.0 +S5T O18 W1 O9 168.94 8.32 +S5T O20 W1 O4 89.68 7.0 +S5T O20 W1 O8 168.32 7.43 +S5T O20 W1 O9 89.68 7.0 +S5T O4 W1 O8 89.68 7.0 +S5T O4 W1 O9 89.68 7.0 +S5T O8 W1 O9 89.68 7.0 +S5T O9E W1E O19E 89.68 7.0 +S5T O9E W1E O18E 168.94 8.32 +S5T O9E W1E O20E 89.68 7.0 +S5T O9E W1E O8E 89.68 7.0 +S5T O9E W1E O12E 89.68 7.0 +S5T O19E W1E O18E 89.68 7.0 +S5T O19E W1E O20E 89.68 7.0 +S5T O19E W1E O8E 89.68 7.0 +S5T O19E W1E O12E 168.94 8.32 +S5T O18E W1E O20E 89.68 7.0 +S5T O18E W1E O8E 89.68 7.0 +S5T O18E W1E O12E 89.68 7.0 +S5T O20E W1E O8E 168.32 7.43 +S5T O20E W1E O12E 89.68 7.0 +S5T O8E W1E O12E 89.68 7.0 +S5T O1 W2 O8 89.68 7.0 +S5T O1 W2 O3 89.68 7.0 +S5T O1 W2 O10 89.68 7.0 +S5T O1 W2 O21 89.68 7.0 +S5T O1 W2 O7 168.94 8.32 +S5T O8 W2 O3 168.94 8.32 +S5T O8 W2 O10 89.68 7.0 +S5T O8 W2 O21 89.68 7.0 +S5T O8 W2 O7 89.68 7.0 +S5T O3 W2 O10 89.68 7.0 +S5T O3 W2 O21 89.68 7.0 +S5T O3 W2 O7 89.68 7.0 +S5T O10 W2 O21 168.32 7.43 +S5T O10 W2 O7 89.68 7.0 +S5T O21 W2 O7 89.68 7.0 +S5T O1E W2E O19E 89.68 7.0 +S5T O1E W2E O8E 89.68 7.0 +S5T O1E W2E O3E 89.68 7.0 +S5T O1E W2E O7E 168.94 8.32 +S5T O1E W2E O10E 89.68 7.0 +S5T O19E W2E O8E 89.68 7.0 +S5T O19E W2E O3E 89.68 7.0 +S5T O19E W2E O7E 89.68 7.0 +S5T O19E W2E O10E 168.94 8.32 +S5T O8E W2E O3E 168.32 7.43 +S5T O8E W2E O7E 89.68 7.0 +S5T O8E W2E O10E 89.68 7.0 +S5T O3E W2E O7E 89.68 7.0 +S5T O3E W2E O10E 89.68 7.0 +S5T O7E W2E O10E 89.68 7.0 +S5T O11 W3 O15 89.68 7.0 +S5T O11 W3 O17 89.68 7.0 +S5T O11 W3 O22 168.94 8.32 +S5T O11 W3 O1 89.68 7.0 +S5T O11 W3 O9 89.68 7.0 +S5T O15 W3 O17 89.68 7.0 +S5T O15 W3 O22 89.68 7.0 +S5T O15 W3 O1 89.68 7.0 +S5T O15 W3 O9 168.94 8.32 +S5T O17 W3 O22 89.68 7.0 +S5T O17 W3 O1 168.32 7.43 +S5T O17 W3 O9 89.68 7.0 +S5T O22 W3 O1 89.68 7.0 +S5T O22 W3 O9 89.68 7.0 +S5T O1 W3 O9 89.68 7.0 +S5T O1E W3E O9E 89.68 7.0 +S5T O1E W3E O11E 89.68 7.0 +S5T O1E W3E O15E 89.68 7.0 +S5T O1E W3E O17E 168.94 8.32 +S5T O1E W3E O19E 89.68 7.0 +S5T O9E W3E O11E 89.68 7.0 +S5T O9E W3E O15E 168.94 8.32 +S5T O9E W3E O17E 89.68 7.0 +S5T O9E W3E O19E 89.68 7.0 +S5T O11E W3E O15E 89.68 7.0 +S5T O11E W3E O17E 89.68 7.0 +S5T O11E W3E O19E 168.32 7.43 +S5T O15E W3E O17E 89.68 7.0 +S5T O15E W3E O19E 89.68 7.0 +S5T O17E W3E O19E 89.68 7.0 +S5T O2 W4 O14 89.68 7.0 +S5T O2 W4 O18E 89.68 7.0 +S5T O2 W4 O3 89.68 7.0 +S5T O2 W4 O16 168.94 8.32 +S5T O2 W4 O21 89.68 7.0 +S5T O14 W4 O18E 89.68 7.0 +S5T O14 W4 O3 89.68 7.0 +S5T O14 W4 O16 89.68 7.0 +S5T O14 W4 O21 168.94 8.32 +S5T O18E W4 O3 168.32 7.43 +S5T O18E W4 O16 89.68 7.0 +S5T O18E W4 O21 89.68 7.0 +S5T O3 W4 O16 89.68 7.0 +S5T O3 W4 O21 89.68 7.0 +S5T O16 W4 O21 89.68 7.0 +S5T O15 W5 O22 89.68 7.0 +S5T O15 W5 O23 89.68 7.0 +S5T O15 W5 O2 89.68 7.0 +S5T O15 W5 O13 89.68 7.0 +S5T O15 W5 O20E 168.94 8.32 +S5T O22 W5 O23 89.68 7.0 +S5T O22 W5 O2 89.68 7.0 +S5T O22 W5 O13 168.94 8.32 +S5T O22 W5 O20E 89.68 7.0 +S5T O23 W5 O2 168.32 7.43 +S5T O23 W5 O13 89.68 7.0 +S5T O23 W5 O20E 89.68 7.0 +S5T O2 W5 O13 89.68 7.0 +S5T O2 W5 O20E 89.68 7.0 +S5T O13 W5 O20E 89.68 7.0 +S5T O23E W5E O15E 89.68 7.0 +S5T O23E W5E O13E 89.68 7.0 +S5T O23E W5E O20 89.68 7.0 +S5T O23E W5E O4 89.68 7.0 +S5T O23E W5E O2E 168.94 8.32 +S5T O15E W5E O13E 89.68 7.0 +S5T O15E W5E O20 168.94 8.32 +S5T O15E W5E O4 89.68 7.0 +S5T O15E W5E O2E 89.68 7.0 +S5T O13E W5E O20 89.68 7.0 +S5T O13E W5E O4 168.32 7.43 +S5T O13E W5E O2E 89.68 7.0 +S5T O20 W5E O4 89.68 7.0 +S5T O20 W5E O2E 89.68 7.0 +S5T O4 W5E O2E 89.68 7.0 +S5T O17 W6 O22 89.68 7.0 +S5T O17 W6 O23 89.68 7.0 +S5T O17 W6 O5 89.68 7.0 +S5T O17 W6 O23E 89.68 7.0 +S5T O17 W6 O17E 168.94 8.32 +S5T O22 W6 O23 89.68 7.0 +S5T O22 W6 O5 168.94 8.32 +S5T O22 W6 O23E 89.68 7.0 +S5T O22 W6 O17E 89.68 7.0 +S5T O23 W6 O5 89.68 7.0 +S5T O23 W6 O23E 168.32 7.43 +S5T O23 W6 O17E 89.68 7.0 +S5T O5 W6 O23E 89.68 7.0 +S5T O5 W6 O17E 89.68 7.0 +S5T O23E W6 O17E 89.68 7.0 +S5T O16 W7 O21 89.68 7.0 +S5T O16 W7 O7 89.68 7.0 +S5T O16 W7 O6 89.68 7.0 +S5T O16 W7 O7E 89.68 7.0 +S5T O16 W7 O16E 168.94 8.32 +S5T O21 W7 O7 89.68 7.0 +S5T O21 W7 O6 168.94 8.32 +S5T O21 W7 O7E 89.68 7.0 +S5T O21 W7 O16E 89.68 7.0 +S5T O7 W7 O6 89.68 7.0 +S5T O7 W7 O7E 168.32 7.43 +S5T O7 W7 O16E 89.68 7.0 +S5T O6 W7 O7E 89.68 7.0 +S5T O6 W7 O16E 89.68 7.0 +S5T O7E W7 O16E 89.68 7.0 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +S5T chir_1 SI1 O21 O22 O4 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +S5T acedrg 311 'dictionary generator' +S5T 'acedrg_database' 12 'data source' +S5T rdkit 2019.09.1 'Chemoinformatics tool' +S5T servalcat 0.4.93 'optimization tool' +S5T metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/SBO.cif b/s/SBO.cif index 232e79931..188045f81 100644 --- a/s/SBO.cif +++ b/s/SBO.cif @@ -7,25 +7,26 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -SBO SBO 'TRIHYDROXYANTIMONITE(III) ' NON-POLYMER 7 4 . +SBO SBO TRIHYDROXYANTIMONITE(III) NON-POLYMER 6 3 . data_comp_SBO loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SBO O3 O OH1 0.000 0.000 0.000 0.000 -SBO H31 H H 0.000 0.481 -0.319 -0.776 -SBO SB SB SB 0.000 -2.001 -0.351 0.175 -SBO O2 O OH1 0.000 -2.982 0.500 -1.397 -SBO H21 H H 0.000 -2.774 0.227 -2.301 -SBO O1 O OH1 0.000 -2.683 0.454 1.920 -SBO H11 H H 0.000 -2.319 0.157 2.765 +SBO SB SB SB SB 3.00 25.783 18.205 90.221 +SBO O1 O1 O O -1 25.351 17.679 88.309 +SBO O2 O2 O O -1 24.027 19.216 90.340 +SBO O3 O3 O O -1 24.862 16.525 90.891 +SBO H11 H11 H H 0 24.520 17.444 88.255 +SBO H21 H21 H H 0 23.409 18.770 89.929 +SBO H31 H31 H H 0 24.003 16.628 90.844 loop_ _chem_comp_tree.comp_id @@ -33,29 +34,41 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -SBO O3 n/a SB START -SBO H31 O3 . . -SBO SB O3 O1 . -SBO O2 SB H21 . -SBO H21 O2 . . -SBO O1 SB H11 . -SBO H11 O1 . END +SBO O3 n/a SB START +SBO H31 O3 . . +SBO SB O3 O1 . +SBO O2 SB H21 . +SBO H21 O2 . . +SBO O1 SB H11 . +SBO H11 O1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SBO O1 O(H) +SBO O2 O(H) +SBO O3 O(H) +SBO H11 H(O) +SBO H21 H(O) +SBO H31 H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SBO O1 SB single 2.039 0.020 2.039 0.020 -SBO O2 SB single 2.039 0.020 2.039 0.020 -SBO SB O3 single 2.039 0.020 2.039 0.020 -SBO H11 O1 single 0.970 0.012 0.967 0.020 -SBO H21 O2 single 0.970 0.012 0.967 0.020 -SBO H31 O3 single 0.970 0.012 0.967 0.020 +SBO SB O1 SINGLE n 2.03 0.11 2.03 0.11 +SBO SB O2 SINGLE n 2.03 0.11 2.03 0.11 +SBO SB O3 SINGLE n 2.03 0.11 2.03 0.11 +SBO O1 H11 SINGLE n 0.972 0.0180 0.866 0.0200 +SBO O2 H21 SINGLE n 0.972 0.0180 0.866 0.0200 +SBO O3 H31 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -64,33 +77,20 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SBO H31 O3 SB 120.000 3.000 -SBO O3 SB O2 109.505 3.000 -SBO O3 SB O1 109.498 3.000 -SBO O2 SB O1 109.503 3.000 -SBO SB O2 H21 120.000 3.000 -SBO SB O1 H11 120.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -SBO var_1 H31 O3 SB O1 179.988 20.000 1 -SBO var_2 O3 SB O2 H21 59.931 20.000 1 -SBO var_3 O3 SB O1 H11 -59.959 20.000 1 +SBO SB O1 H11 109.47 5.0 +SBO SB O2 H21 109.47 5.0 +SBO SB O3 H31 109.47 5.0 +SBO O1 SB O2 90.0 5.0 +SBO O1 SB O3 90.0 5.0 +SBO O2 SB O3 90.0 5.0 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -SBO chir_01 SB O3 O2 O1 both +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SBO acedrg 311 'dictionary generator' +SBO 'acedrg_database' 12 'data source' +SBO rdkit 2019.09.1 'Chemoinformatics tool' +SBO servalcat 0.4.93 'optimization tool' +SBO metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/SF0.cif b/s/SF0.cif new file mode 100644 index 000000000..4e25d0400 --- /dev/null +++ b/s/SF0.cif @@ -0,0 +1,1261 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +SF0 SF0 . NON-POLYMER 178 90 . + +data_comp_SF0 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +SF0 RH01 RH01 RH RH 1.00 46.809 -6.490 19.935 +SF0 C30 C30 C CH1 0 59.648 -12.229 20.835 +SF0 C31 C31 C CH3 0 49.478 -4.789 20.521 +SF0 C32 C32 C CT 0 48.546 -4.341 19.384 +SF0 C33 C33 C CR15 0 60.806 -12.568 18.618 +SF0 C34 C34 C CH1 0 58.171 -11.937 20.586 +SF0 C35 C35 C CT 0 48.346 -2.737 19.102 +SF0 C36 C36 C CH3 0 49.661 -1.921 19.118 +SF0 C37 C37 C CH1 0 58.184 -10.516 19.990 +SF0 C38 C38 C CH1 0 47.334 -2.342 20.251 +SF0 C39 C39 C CR16 0 61.741 -15.959 18.416 +SF0 C40 C40 C CR5 0 46.547 -3.629 20.522 +SF0 C41 C41 C CH1 0 59.438 -9.864 20.591 +SF0 C42 C42 C CR6 0 61.538 -16.951 19.358 +SF0 C43 C43 C C 0 45.267 -3.780 21.121 +SF0 C44 C44 C CH2 0 59.245 -8.965 21.797 +SF0 C45 C45 C CR6 0 60.864 -16.645 20.580 +SF0 C46 C46 C CR5 0 44.894 -4.989 21.806 +SF0 C47 C47 C CR16 0 60.422 -15.349 20.824 +SF0 C48 C48 C CT 0 43.925 -5.227 23.000 +SF0 C49 C49 C CH3 0 44.199 -4.233 24.154 +SF0 C50 C50 C CR56 0 60.641 -14.361 19.869 +SF0 C51 C51 C CH1 0 44.221 -6.728 23.371 +SF0 C52 C52 C CR56 0 61.297 -14.662 18.670 +SF0 C53 C53 C CR5 0 44.807 -7.208 22.054 +SF0 C54 C54 C C1 0 44.761 -8.517 21.639 +SF0 C55 C55 C CH3 0 62.031 -18.353 19.049 +SF0 C56 C56 C CR5 0 45.372 -9.112 20.538 +SF0 C57 C57 C CH3 0 60.615 -17.700 21.636 +SF0 C58 C58 C CT 0 45.032 -10.507 20.013 +SF0 C59 C59 C CH3 0 43.768 -10.415 19.130 +SF0 C60 C60 C CH3 0 44.752 -11.534 21.140 +SF0 C61 C61 C CH1 0 46.302 -10.762 19.151 +SF0 C62 C62 C CR5 0 46.821 -9.348 18.828 +SF0 C63 C63 C C 0 47.669 -8.928 17.735 +SF0 C64 C64 C CR5 0 48.416 -7.681 17.730 +SF0 C65 C65 C CT 0 49.653 -7.193 16.916 +SF0 C66 C66 C CH3 0 49.282 -7.101 15.404 +SF0 C67 C67 C CH1 0 49.960 -5.773 17.544 +SF0 C68 C68 C CH1 0 48.620 -5.354 18.206 +SF0 C69 C69 C CH2 0 47.626 -2.423 17.731 +SF0 C70 C70 C C 0 47.152 -1.003 17.427 +SF0 C71 C71 C CH2 0 47.799 -1.693 21.598 +SF0 C72 C72 C CH2 0 47.543 -0.183 21.739 +SF0 C73 C73 C C 0 48.543 0.569 22.599 +SF0 C74 C74 C CH3 0 44.324 -2.573 21.130 +SF0 C75 C75 C CH2 0 42.404 -5.171 22.580 +SF0 C76 C76 C C 0 41.299 -5.304 23.620 +SF0 C77 C77 C CH2 0 45.179 -7.113 24.538 +SF0 C78 C78 C CH2 0 44.868 -8.445 25.241 +SF0 C79 C79 C C 0 45.601 -8.633 26.555 +SF0 C80 C80 C CH2 0 47.476 -11.669 19.623 +SF0 C81 C81 C CH2 0 48.383 -11.234 20.782 +SF0 C82 C82 C C 0 49.345 -12.331 21.198 +SF0 C83 C83 C CH3 0 47.832 -9.877 16.542 +SF0 C84 C84 C CH2 0 50.897 -8.128 17.061 +SF0 C85 C85 C CH2 0 51.252 -8.687 18.453 +SF0 C86 C86 C C 0 52.079 -9.953 18.384 +SF0 C87 C87 C CH2 0 54.358 -10.977 18.590 +SF0 C88 C88 C CH1 0 55.397 -10.787 17.490 +SF0 C89 C89 C CH3 0 54.844 -10.671 16.085 +SF0 C90 C90 C CH2 0 50.627 -4.677 16.669 +SF0 C91 C91 C C 0 52.132 -4.827 16.491 +SF0 N17 N17 N NRD5 1 47.229 -4.629 20.013 +SF0 N18 N18 N NR5 0 60.334 -13.012 19.810 +SF0 N19 N19 N NRD5 1 45.350 -6.211 21.331 +SF0 N20 N20 N NRD5 -1 46.306 -8.464 19.768 +SF0 N21 N21 N NRD5 0 61.382 -13.503 17.902 +SF0 N22 N22 N NRD5 1 48.074 -6.700 18.537 +SF0 N23 N23 N NH2 0 45.854 -0.715 17.532 +SF0 N24 N24 N NH2 0 49.366 1.436 22.018 +SF0 N25 N25 N NH2 0 40.748 -6.494 23.849 +SF0 N26 N26 N NH2 0 46.819 -9.162 26.527 +SF0 N27 N27 N NH2 0 48.932 -13.229 22.085 +SF0 N28 N28 N NH1 0 53.390 -9.888 18.689 +SF0 N29 N29 N NH2 0 52.586 -5.320 15.340 +SF0 O03 O03 O O2 0 58.276 -10.546 18.566 +SF0 O04 O04 O O2 0 56.115 -9.568 17.832 +SF0 O05 O05 O O 0 58.056 -9.717 16.209 +SF0 O06 O06 O OP -1 58.035 -8.033 18.126 +SF0 O07 O07 O OH1 0 57.594 -12.903 19.728 +SF0 O08 O08 O O2 0 60.300 -10.962 20.961 +SF0 O09 O09 O OH1 0 58.625 -7.737 21.449 +SF0 O10 O10 O O 0 47.961 -0.152 17.039 +SF0 O11 O11 O O 0 48.568 0.370 23.819 +SF0 O12 O12 O O 0 40.902 -4.290 24.207 +SF0 O13 O13 O O 0 45.057 -8.297 27.613 +SF0 O14 O14 O O 0 50.478 -12.371 20.705 +SF0 O15 O15 O O 0 51.520 -11.015 18.064 +SF0 O16 O16 O O 0 52.898 -4.490 17.401 +SF0 P02 P02 P P 0 57.679 -9.389 17.615 +SF0 H301 H301 H H 0 59.735 -12.696 21.708 +SF0 H312 H312 H H 0 49.380 -5.748 20.684 +SF0 H311 H311 H H 0 49.265 -4.311 21.342 +SF0 H313 H313 H H 0 50.406 -4.601 20.283 +SF0 H331 H331 H H 0 60.717 -11.674 18.346 +SF0 H341 H341 H H 0 57.688 -11.913 21.452 +SF0 H361 H361 H H 0 50.179 -2.105 18.317 +SF0 H362 H362 H H 0 50.196 -2.151 19.896 +SF0 H363 H363 H H 0 49.459 -0.967 19.147 +SF0 H371 H371 H H 0 57.364 -10.042 20.269 +SF0 H381 H381 H H 0 46.679 -1.734 19.856 +SF0 H391 H391 H H 0 62.185 -16.157 17.607 +SF0 H411 H411 H H 0 59.888 -9.337 19.883 +SF0 H442 H442 H H 0 60.118 -8.781 22.200 +SF0 H441 H441 H H 0 58.699 -9.424 22.469 +SF0 H471 H471 H H 0 59.976 -15.144 21.641 +SF0 H491 H491 H H 0 43.859 -3.351 23.922 +SF0 H493 H493 H H 0 45.161 -4.169 24.312 +SF0 H492 H492 H H 0 43.754 -4.536 24.971 +SF0 H511 H511 H H 0 43.371 -7.227 23.492 +SF0 H541 H541 H H 0 44.220 -9.069 22.176 +SF0 H551 H551 H H 0 62.633 -18.655 19.750 +SF0 H552 H552 H H 0 62.511 -18.362 18.203 +SF0 H553 H553 H H 0 61.275 -18.961 18.986 +SF0 H572 H572 H H 0 60.203 -17.300 22.420 +SF0 H573 H573 H H 0 61.457 -18.106 21.904 +SF0 H571 H571 H H 0 60.021 -18.385 21.284 +SF0 H592 H592 H H 0 43.592 -11.280 18.707 +SF0 H591 H591 H H 0 43.901 -9.739 18.435 +SF0 H593 H593 H H 0 42.999 -10.160 19.677 +SF0 H603 H603 H H 0 43.895 -11.337 21.570 +SF0 H601 H601 H H 0 45.459 -11.483 21.811 +SF0 H602 H602 H H 0 44.725 -12.437 20.767 +SF0 H611 H611 H H 0 45.995 -11.140 18.286 +SF0 H661 H661 H H 0 50.040 -6.771 14.889 +SF0 H663 H663 H H 0 48.524 -6.496 15.288 +SF0 H662 H662 H H 0 49.044 -7.974 15.064 +SF0 H671 H671 H H 0 50.581 -5.920 18.304 +SF0 H681 H681 H H 0 48.068 -4.990 17.480 +SF0 H691 H691 H H 0 46.837 -3.017 17.659 +SF0 H692 H692 H H 0 48.239 -2.681 16.997 +SF0 H711 H711 H H 0 48.757 -1.862 21.728 +SF0 H712 H712 H H 0 47.330 -2.144 22.338 +SF0 H721 H721 H H 0 46.662 -0.060 22.123 +SF0 H722 H722 H H 0 47.531 0.219 20.858 +SF0 H742 H742 H H 0 44.542 -1.967 20.407 +SF0 H741 H741 H H 0 44.406 -2.104 21.976 +SF0 H743 H743 H H 0 43.411 -2.872 21.014 +SF0 H751 H751 H H 0 42.253 -5.853 21.905 +SF0 H752 H752 H H 0 42.255 -4.325 22.139 +SF0 H771 H771 H H 0 45.163 -6.413 25.221 +SF0 H772 H772 H H 0 46.101 -7.157 24.190 +SF0 H782 H782 H H 0 45.103 -9.172 24.647 +SF0 H781 H781 H H 0 43.916 -8.498 25.412 +SF0 H801 H801 H H 0 48.060 -11.817 18.846 +SF0 H802 H802 H H 0 47.104 -12.551 19.853 +SF0 H811 H811 H H 0 47.834 -10.988 21.540 +SF0 H812 H812 H H 0 48.892 -10.455 20.513 +SF0 H832 H832 H H 0 47.429 -10.738 16.720 +SF0 H831 H831 H H 0 48.772 -10.010 16.355 +SF0 H833 H833 H H 0 47.402 -9.487 15.765 +SF0 H842 H842 H H 0 51.682 -7.646 16.731 +SF0 H841 H841 H H 0 50.774 -8.894 16.465 +SF0 H851 H851 H H 0 50.441 -8.877 18.943 +SF0 H852 H852 H H 0 51.736 -8.011 18.949 +SF0 H872 H872 H H 0 54.829 -11.053 19.453 +SF0 H871 H871 H H 0 53.882 -11.826 18.434 +SF0 H881 H881 H H 0 56.012 -11.566 17.536 +SF0 H893 H893 H H 0 55.578 -10.556 15.458 +SF0 H892 H892 H H 0 54.250 -9.903 16.031 +SF0 H891 H891 H H 0 54.351 -11.478 15.861 +SF0 H901 H901 H H 0 50.468 -3.817 17.077 +SF0 H902 H902 H H 0 50.204 -4.645 15.794 +SF0 H232 H232 H H 0 45.566 0.105 17.352 +SF0 H231 H231 H H 0 45.268 -1.335 17.788 +SF0 H242 H242 H H 0 49.947 1.882 22.519 +SF0 H241 H241 H H 0 49.358 1.586 21.141 +SF0 H252 H252 H H 0 40.109 -6.575 24.461 +SF0 H251 H251 H H 0 41.006 -7.210 23.390 +SF0 H262 H262 H H 0 47.259 -9.278 27.289 +SF0 H261 H261 H H 0 47.207 -9.403 25.763 +SF0 H271 H271 H H 0 49.484 -13.877 22.336 +SF0 H272 H272 H H 0 48.115 -13.198 22.437 +SF0 H281 H281 H H 0 53.688 -9.117 18.981 +SF0 H291 H291 H H 0 53.459 -5.424 15.218 +SF0 H292 H292 H H 0 52.028 -5.540 14.685 +SF0 H071 H071 H H 0 56.758 -12.808 19.697 +SF0 H091 H091 H H 0 58.536 -7.267 22.147 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SF0 C30 C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>,3|H<1>} +SF0 C31 C(C[5]C[5]2N[5])(H)3 +SF0 C32 C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5])(CH3){2|C<3>,2|H<1>,3|C<4>} +SF0 C33 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>} +SF0 C34 C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +SF0 C35 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +SF0 C36 C(C[5]C[5]2C)(H)3 +SF0 C37 C[5](C[5]C[5]HO)(C[5]O[5]CH)(OP)(H){1|H<1>,1|N<3>} +SF0 C38 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){2|C<4>} +SF0 C39 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|C<4>,1|N<3>,2|C<3>} +SF0 C40 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){4|C<4>} +SF0 C41 C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +SF0 C42 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(CH3){1|C<3>,1|H<1>,1|N<2>} +SF0 C43 C(C[5]C[5]N[5])2(CH3) +SF0 C44 C(C[5]C[5]O[5]H)(OH)(H)2 +SF0 C45 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(CH3){1|C<3>,1|H<1>,1|N<3>} +SF0 C46 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){1|C<3>,1|C<4>,1|H<1>} +SF0 C47 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|C<4>} +SF0 C48 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +SF0 C49 C(C[5]C[5]2C)(H)3 +SF0 C50 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]H){1|C<3>,1|O<2>,2|C<4>,3|H<1>} +SF0 C51 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +SF0 C52 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,2|C<4>,2|H<1>} +SF0 C53 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]H){1|C<3>,2|C<4>} +SF0 C54 C(C[5]C[5]N[5])2(H) +SF0 C55 C(C[6a]C[6a]2)(H)3 +SF0 C56 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>,1|H<1>} +SF0 C57 C(C[6a]C[6a]2)(H)3 +SF0 C58 C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)2{1|C<3>} +SF0 C59 C(C[5]C[5]2C)(H)3 +SF0 C60 C(C[5]C[5]2C)(H)3 +SF0 C61 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +SF0 C62 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){1|C<3>,2|C<4>} +SF0 C63 C(C[5]C[5]N[5])2(CH3) +SF0 C64 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){2|C<4>,2|H<1>} +SF0 C65 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<4>,1|H<1>} +SF0 C66 C(C[5]C[5]2C)(H)3 +SF0 C67 C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H){1|C<3>,1|N<2>,2|C<4>} +SF0 C68 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(N[5]C[5])(H){2|C<3>,5|C<4>} +SF0 C69 C(C[5]C[5]2C)(CNO)(H)2 +SF0 C70 C(CC[5]HH)(NHH)(O) +SF0 C71 C(C[5]C[5]2H)(CCHH)(H)2 +SF0 C72 C(CC[5]HH)(CNO)(H)2 +SF0 C73 C(CCHH)(NHH)(O) +SF0 C74 C(CC[5]2)(H)3 +SF0 C75 C(C[5]C[5]2C)(CNO)(H)2 +SF0 C76 C(CC[5]HH)(NHH)(O) +SF0 C77 C(C[5]C[5]2H)(CCHH)(H)2 +SF0 C78 C(CC[5]HH)(CNO)(H)2 +SF0 C79 C(CCHH)(NHH)(O) +SF0 C80 C(C[5]C[5]2H)(CCHH)(H)2 +SF0 C81 C(CC[5]HH)(CNO)(H)2 +SF0 C82 C(CCHH)(NHH)(O) +SF0 C83 C(CC[5]2)(H)3 +SF0 C84 C(C[5]C[5]2C)(CCHH)(H)2 +SF0 C85 C(CC[5]HH)(CNO)(H)2 +SF0 C86 C(CCHH)(NCH)(O) +SF0 C87 C(CCHO)(NCH)(H)2 +SF0 C88 C(CHHN)(CH3)(OP)(H) +SF0 C89 C(CCHO)(H)3 +SF0 C90 C(C[5]C[5]2H)(CNO)(H)2 +SF0 C91 C(CC[5]HH)(NHH)(O) +SF0 N17 N[5](C[5]C[5]2C)(C[5]C[5]C){1|N<2>,2|H<1>,4|C<4>} +SF0 N18 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|O<2>,2|C<3>,2|C<4>,2|H<1>} +SF0 N19 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +SF0 N20 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +SF0 N21 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>} +SF0 N22 N[5](C[5]C[5]2H)(C[5]C[5]C){1|H<1>,1|N<2>,5|C<4>} +SF0 N23 N(CCO)(H)2 +SF0 N24 N(CCO)(H)2 +SF0 N25 N(CCO)(H)2 +SF0 N26 N(CCO)(H)2 +SF0 N27 N(CCO)(H)2 +SF0 N28 N(CCHH)(CCO)(H) +SF0 N29 N(CCO)(H)2 +SF0 O03 O(C[5]C[5]2H)(PO3) +SF0 O04 O(CCCH)(PO3) +SF0 O05 O(PO3) +SF0 O06 O(PO3) +SF0 O07 O(C[5]C[5]2H)(H) +SF0 O08 O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +SF0 O09 O(CC[5]HH)(H) +SF0 O10 O(CCN) +SF0 O11 O(CCN) +SF0 O12 O(CCN) +SF0 O13 O(CCN) +SF0 O14 O(CCN) +SF0 O15 O(CCN) +SF0 O16 O(CCN) +SF0 P02 P(OC[5])(OC)(O)2 +SF0 H301 H(C[5]N[5a]C[5]O[5]) +SF0 H312 H(CC[5]HH) +SF0 H311 H(CC[5]HH) +SF0 H313 H(CC[5]HH) +SF0 H331 H(C[5a]N[5a]2) +SF0 H341 H(C[5]C[5]2O) +SF0 H361 H(CC[5]HH) +SF0 H362 H(CC[5]HH) +SF0 H363 H(CC[5]HH) +SF0 H371 H(C[5]C[5]2O) +SF0 H381 H(C[5]C[5]2C) +SF0 H391 H(C[6a]C[5a,6a]C[6a]) +SF0 H411 H(C[5]C[5]O[5]C) +SF0 H442 H(CC[5]HO) +SF0 H441 H(CC[5]HO) +SF0 H471 H(C[6a]C[5a,6a]C[6a]) +SF0 H491 H(CC[5]HH) +SF0 H493 H(CC[5]HH) +SF0 H492 H(CC[5]HH) +SF0 H511 H(C[5]C[5]2C) +SF0 H541 H(CC[5]2) +SF0 H551 H(CC[6a]HH) +SF0 H552 H(CC[6a]HH) +SF0 H553 H(CC[6a]HH) +SF0 H572 H(CC[6a]HH) +SF0 H573 H(CC[6a]HH) +SF0 H571 H(CC[6a]HH) +SF0 H592 H(CC[5]HH) +SF0 H591 H(CC[5]HH) +SF0 H593 H(CC[5]HH) +SF0 H603 H(CC[5]HH) +SF0 H601 H(CC[5]HH) +SF0 H602 H(CC[5]HH) +SF0 H611 H(C[5]C[5]2C) +SF0 H661 H(CC[5]HH) +SF0 H663 H(CC[5]HH) +SF0 H662 H(CC[5]HH) +SF0 H671 H(C[5]C[5]2C) +SF0 H681 H(C[5]C[5]2N[5]) +SF0 H691 H(CC[5]CH) +SF0 H692 H(CC[5]CH) +SF0 H711 H(CC[5]CH) +SF0 H712 H(CC[5]CH) +SF0 H721 H(CCCH) +SF0 H722 H(CCCH) +SF0 H742 H(CCHH) +SF0 H741 H(CCHH) +SF0 H743 H(CCHH) +SF0 H751 H(CC[5]CH) +SF0 H752 H(CC[5]CH) +SF0 H771 H(CC[5]CH) +SF0 H772 H(CC[5]CH) +SF0 H782 H(CCCH) +SF0 H781 H(CCCH) +SF0 H801 H(CC[5]CH) +SF0 H802 H(CC[5]CH) +SF0 H811 H(CCCH) +SF0 H812 H(CCCH) +SF0 H832 H(CCHH) +SF0 H831 H(CCHH) +SF0 H833 H(CCHH) +SF0 H842 H(CC[5]CH) +SF0 H841 H(CC[5]CH) +SF0 H851 H(CCCH) +SF0 H852 H(CCCH) +SF0 H872 H(CCHN) +SF0 H871 H(CCHN) +SF0 H881 H(CCCO) +SF0 H893 H(CCHH) +SF0 H892 H(CCHH) +SF0 H891 H(CCHH) +SF0 H901 H(CC[5]CH) +SF0 H902 H(CC[5]CH) +SF0 H232 H(NCH) +SF0 H231 H(NCH) +SF0 H242 H(NCH) +SF0 H241 H(NCH) +SF0 H252 H(NCH) +SF0 H251 H(NCH) +SF0 H262 H(NCH) +SF0 H261 H(NCH) +SF0 H271 H(NCH) +SF0 H272 H(NCH) +SF0 H281 H(NCC) +SF0 H291 H(NCH) +SF0 H292 H(NCH) +SF0 H071 H(OC[5]) +SF0 H091 H(OC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +SF0 N17 RH01 SINGLE n 2.02 0.05 2.02 0.05 +SF0 N19 RH01 SINGLE n 2.02 0.05 2.02 0.05 +SF0 N20 RH01 SINGLE n 2.02 0.05 2.02 0.05 +SF0 N22 RH01 SINGLE n 2.02 0.05 2.02 0.05 +SF0 C30 C34 SINGLE n 1.519 0.0100 1.519 0.0100 +SF0 C30 N18 SINGLE n 1.452 0.0111 1.452 0.0111 +SF0 C30 O08 SINGLE n 1.428 0.0100 1.428 0.0100 +SF0 C31 C32 SINGLE n 1.517 0.0100 1.517 0.0100 +SF0 C32 C35 SINGLE n 1.560 0.0175 1.560 0.0175 +SF0 C32 C68 SINGLE n 1.525 0.0100 1.525 0.0100 +SF0 C32 N17 SINGLE n 1.482 0.0104 1.482 0.0104 +SF0 C33 N18 SINGLE y 1.352 0.0114 1.352 0.0114 +SF0 C33 N21 DOUBLE y 1.311 0.0100 1.311 0.0100 +SF0 C34 C37 SINGLE n 1.531 0.0118 1.531 0.0118 +SF0 C34 O07 SINGLE n 1.412 0.0100 1.412 0.0100 +SF0 C35 C36 SINGLE n 1.530 0.0100 1.530 0.0100 +SF0 C35 C38 SINGLE n 1.563 0.0100 1.563 0.0100 +SF0 C35 C69 SINGLE n 1.558 0.0100 1.558 0.0100 +SF0 C37 C41 SINGLE n 1.527 0.0114 1.527 0.0114 +SF0 C37 O03 SINGLE n 1.421 0.0119 1.421 0.0119 +SF0 C38 C40 SINGLE n 1.518 0.0114 1.518 0.0114 +SF0 C38 C71 SINGLE n 1.550 0.0100 1.550 0.0100 +SF0 C39 C42 SINGLE y 1.380 0.0100 1.380 0.0100 +SF0 C39 C52 DOUBLE y 1.395 0.0100 1.395 0.0100 +SF0 C40 C43 SINGLE n 1.347 0.0200 1.347 0.0200 +SF0 C40 N17 DOUBLE n 1.294 0.0168 1.294 0.0168 +SF0 C41 C44 SINGLE n 1.511 0.0100 1.511 0.0100 +SF0 C41 O08 SINGLE n 1.444 0.0100 1.444 0.0100 +SF0 C42 C45 DOUBLE y 1.415 0.0124 1.415 0.0124 +SF0 C42 C55 SINGLE n 1.510 0.0115 1.510 0.0115 +SF0 C43 C46 DOUBLE n 1.347 0.0200 1.347 0.0200 +SF0 C43 C74 SINGLE n 1.518 0.0100 1.518 0.0100 +SF0 C44 O09 SINGLE n 1.418 0.0110 1.418 0.0110 +SF0 C45 C47 SINGLE y 1.387 0.0100 1.387 0.0100 +SF0 C45 C57 SINGLE n 1.505 0.0114 1.505 0.0114 +SF0 C46 C48 SINGLE n 1.524 0.0126 1.524 0.0126 +SF0 C46 N19 SINGLE n 1.357 0.0200 1.357 0.0200 +SF0 C47 C50 DOUBLE y 1.391 0.0100 1.391 0.0100 +SF0 C48 C49 SINGLE n 1.535 0.0100 1.535 0.0100 +SF0 C48 C51 SINGLE n 1.555 0.0100 1.555 0.0100 +SF0 C48 C75 SINGLE n 1.562 0.0100 1.562 0.0100 +SF0 C50 C52 SINGLE y 1.403 0.0100 1.403 0.0100 +SF0 C50 N18 SINGLE y 1.380 0.0127 1.380 0.0127 +SF0 C51 C53 SINGLE n 1.518 0.0114 1.518 0.0114 +SF0 C51 C77 SINGLE n 1.544 0.0100 1.544 0.0100 +SF0 C52 N21 SINGLE y 1.395 0.0100 1.395 0.0100 +SF0 C53 C54 SINGLE n 1.369 0.0200 1.369 0.0200 +SF0 C53 N19 DOUBLE n 1.355 0.0191 1.355 0.0191 +SF0 C54 C56 DOUBLE n 1.369 0.0200 1.369 0.0200 +SF0 C56 C58 SINGLE n 1.524 0.0126 1.524 0.0126 +SF0 C56 N20 SINGLE n 1.357 0.0200 1.357 0.0200 +SF0 C58 C59 SINGLE n 1.536 0.0103 1.536 0.0103 +SF0 C58 C60 SINGLE n 1.536 0.0103 1.536 0.0103 +SF0 C58 C61 SINGLE n 1.546 0.0100 1.546 0.0100 +SF0 C61 C62 SINGLE n 1.518 0.0114 1.518 0.0114 +SF0 C61 C80 SINGLE n 1.544 0.0100 1.544 0.0100 +SF0 C62 C63 DOUBLE n 1.347 0.0200 1.347 0.0200 +SF0 C62 N20 SINGLE n 1.357 0.0200 1.357 0.0200 +SF0 C63 C64 SINGLE n 1.347 0.0200 1.347 0.0200 +SF0 C63 C83 SINGLE n 1.518 0.0100 1.518 0.0100 +SF0 C64 C65 SINGLE n 1.524 0.0126 1.524 0.0126 +SF0 C64 N22 DOUBLE n 1.294 0.0168 1.294 0.0168 +SF0 C65 C66 SINGLE n 1.543 0.0100 1.543 0.0100 +SF0 C65 C67 SINGLE n 1.562 0.0100 1.562 0.0100 +SF0 C65 C84 SINGLE n 1.543 0.0100 1.543 0.0100 +SF0 C67 C68 SINGLE n 1.533 0.0142 1.533 0.0142 +SF0 C67 C90 SINGLE n 1.540 0.0100 1.540 0.0100 +SF0 C68 N22 SINGLE n 1.473 0.0164 1.473 0.0164 +SF0 C69 C70 SINGLE n 1.514 0.0112 1.514 0.0112 +SF0 C70 N23 SINGLE n 1.329 0.0100 1.329 0.0100 +SF0 C70 O10 DOUBLE n 1.236 0.0100 1.236 0.0100 +SF0 C71 C72 SINGLE n 1.533 0.0100 1.533 0.0100 +SF0 C72 C73 SINGLE n 1.515 0.0100 1.515 0.0100 +SF0 C73 N24 SINGLE n 1.325 0.0100 1.325 0.0100 +SF0 C73 O11 DOUBLE n 1.236 0.0100 1.236 0.0100 +SF0 C75 C76 SINGLE n 1.516 0.0100 1.516 0.0100 +SF0 C76 N25 SINGLE n 1.329 0.0100 1.329 0.0100 +SF0 C76 O12 DOUBLE n 1.236 0.0100 1.236 0.0100 +SF0 C77 C78 SINGLE n 1.533 0.0100 1.533 0.0100 +SF0 C78 C79 SINGLE n 1.515 0.0100 1.515 0.0100 +SF0 C79 N26 SINGLE n 1.325 0.0100 1.325 0.0100 +SF0 C79 O13 DOUBLE n 1.236 0.0100 1.236 0.0100 +SF0 C80 C81 SINGLE n 1.533 0.0100 1.533 0.0100 +SF0 C81 C82 SINGLE n 1.515 0.0100 1.515 0.0100 +SF0 C82 N27 SINGLE n 1.325 0.0100 1.325 0.0100 +SF0 C82 O14 DOUBLE n 1.236 0.0100 1.236 0.0100 +SF0 C84 C85 SINGLE n 1.533 0.0100 1.533 0.0100 +SF0 C85 C86 SINGLE n 1.510 0.0100 1.510 0.0100 +SF0 C86 N28 SINGLE n 1.338 0.0100 1.338 0.0100 +SF0 C86 O15 DOUBLE n 1.234 0.0183 1.234 0.0183 +SF0 C87 C88 SINGLE n 1.514 0.0173 1.514 0.0173 +SF0 C87 N28 SINGLE n 1.455 0.0100 1.455 0.0100 +SF0 C88 C89 SINGLE n 1.511 0.0100 1.511 0.0100 +SF0 C88 O04 SINGLE n 1.452 0.0100 1.452 0.0100 +SF0 C90 C91 SINGLE n 1.520 0.0100 1.520 0.0100 +SF0 C91 N29 SINGLE n 1.329 0.0100 1.329 0.0100 +SF0 C91 O16 DOUBLE n 1.236 0.0100 1.236 0.0100 +SF0 O03 P02 SINGLE n 1.607 0.0100 1.607 0.0100 +SF0 O04 P02 SINGLE n 1.584 0.0100 1.584 0.0100 +SF0 O05 P02 DOUBLE n 1.491 0.0100 1.491 0.0100 +SF0 O06 P02 SINGLE n 1.491 0.0100 1.491 0.0100 +SF0 C30 H301 SINGLE n 1.092 0.0100 0.994 0.0114 +SF0 C31 H312 SINGLE n 1.092 0.0100 0.976 0.0200 +SF0 C31 H311 SINGLE n 1.092 0.0100 0.976 0.0200 +SF0 C31 H313 SINGLE n 1.092 0.0100 0.976 0.0200 +SF0 C33 H331 SINGLE n 1.085 0.0150 0.939 0.0149 +SF0 C34 H341 SINGLE n 1.092 0.0100 0.991 0.0200 +SF0 C36 H361 SINGLE n 1.092 0.0100 0.974 0.0132 +SF0 C36 H362 SINGLE n 1.092 0.0100 0.974 0.0132 +SF0 C36 H363 SINGLE n 1.092 0.0100 0.974 0.0132 +SF0 C37 H371 SINGLE n 1.092 0.0100 0.986 0.0150 +SF0 C38 H381 SINGLE n 1.092 0.0100 0.985 0.0144 +SF0 C39 H391 SINGLE n 1.085 0.0150 0.944 0.0158 +SF0 C41 H411 SINGLE n 1.092 0.0100 0.990 0.0200 +SF0 C44 H442 SINGLE n 1.092 0.0100 0.979 0.0200 +SF0 C44 H441 SINGLE n 1.092 0.0100 0.979 0.0200 +SF0 C47 H471 SINGLE n 1.085 0.0150 0.954 0.0153 +SF0 C49 H491 SINGLE n 1.092 0.0100 0.976 0.0200 +SF0 C49 H493 SINGLE n 1.092 0.0100 0.976 0.0200 +SF0 C49 H492 SINGLE n 1.092 0.0100 0.976 0.0200 +SF0 C51 H511 SINGLE n 1.092 0.0100 0.993 0.0100 +SF0 C54 H541 SINGLE n 1.085 0.0150 0.943 0.0200 +SF0 C55 H551 SINGLE n 1.092 0.0100 0.972 0.0144 +SF0 C55 H552 SINGLE n 1.092 0.0100 0.972 0.0144 +SF0 C55 H553 SINGLE n 1.092 0.0100 0.972 0.0144 +SF0 C57 H572 SINGLE n 1.092 0.0100 0.972 0.0144 +SF0 C57 H573 SINGLE n 1.092 0.0100 0.972 0.0144 +SF0 C57 H571 SINGLE n 1.092 0.0100 0.972 0.0144 +SF0 C59 H592 SINGLE n 1.092 0.0100 0.976 0.0200 +SF0 C59 H591 SINGLE n 1.092 0.0100 0.976 0.0200 +SF0 C59 H593 SINGLE n 1.092 0.0100 0.976 0.0200 +SF0 C60 H603 SINGLE n 1.092 0.0100 0.976 0.0200 +SF0 C60 H601 SINGLE n 1.092 0.0100 0.976 0.0200 +SF0 C60 H602 SINGLE n 1.092 0.0100 0.976 0.0200 +SF0 C61 H611 SINGLE n 1.092 0.0100 0.993 0.0100 +SF0 C66 H661 SINGLE n 1.092 0.0100 0.976 0.0200 +SF0 C66 H663 SINGLE n 1.092 0.0100 0.976 0.0200 +SF0 C66 H662 SINGLE n 1.092 0.0100 0.976 0.0200 +SF0 C67 H671 SINGLE n 1.092 0.0100 0.995 0.0100 +SF0 C68 H681 SINGLE n 1.092 0.0100 0.988 0.0162 +SF0 C69 H691 SINGLE n 1.092 0.0100 0.990 0.0100 +SF0 C69 H692 SINGLE n 1.092 0.0100 0.990 0.0100 +SF0 C71 H711 SINGLE n 1.092 0.0100 0.985 0.0191 +SF0 C71 H712 SINGLE n 1.092 0.0100 0.985 0.0191 +SF0 C72 H721 SINGLE n 1.092 0.0100 0.968 0.0146 +SF0 C72 H722 SINGLE n 1.092 0.0100 0.968 0.0146 +SF0 C74 H742 SINGLE n 1.092 0.0100 0.970 0.0100 +SF0 C74 H741 SINGLE n 1.092 0.0100 0.970 0.0100 +SF0 C74 H743 SINGLE n 1.092 0.0100 0.970 0.0100 +SF0 C75 H751 SINGLE n 1.092 0.0100 0.970 0.0132 +SF0 C75 H752 SINGLE n 1.092 0.0100 0.970 0.0132 +SF0 C77 H771 SINGLE n 1.092 0.0100 0.985 0.0191 +SF0 C77 H772 SINGLE n 1.092 0.0100 0.985 0.0191 +SF0 C78 H782 SINGLE n 1.092 0.0100 0.968 0.0146 +SF0 C78 H781 SINGLE n 1.092 0.0100 0.968 0.0146 +SF0 C80 H801 SINGLE n 1.092 0.0100 0.985 0.0191 +SF0 C80 H802 SINGLE n 1.092 0.0100 0.985 0.0191 +SF0 C81 H811 SINGLE n 1.092 0.0100 0.968 0.0146 +SF0 C81 H812 SINGLE n 1.092 0.0100 0.968 0.0146 +SF0 C83 H832 SINGLE n 1.092 0.0100 0.970 0.0100 +SF0 C83 H831 SINGLE n 1.092 0.0100 0.970 0.0100 +SF0 C83 H833 SINGLE n 1.092 0.0100 0.970 0.0100 +SF0 C84 H842 SINGLE n 1.092 0.0100 0.978 0.0105 +SF0 C84 H841 SINGLE n 1.092 0.0100 0.978 0.0105 +SF0 C85 H851 SINGLE n 1.092 0.0100 0.968 0.0146 +SF0 C85 H852 SINGLE n 1.092 0.0100 0.968 0.0146 +SF0 C87 H872 SINGLE n 1.092 0.0100 0.986 0.0113 +SF0 C87 H871 SINGLE n 1.092 0.0100 0.986 0.0113 +SF0 C88 H881 SINGLE n 1.092 0.0100 0.994 0.0133 +SF0 C89 H893 SINGLE n 1.092 0.0100 0.972 0.0156 +SF0 C89 H892 SINGLE n 1.092 0.0100 0.972 0.0156 +SF0 C89 H891 SINGLE n 1.092 0.0100 0.972 0.0156 +SF0 C90 H901 SINGLE n 1.092 0.0100 0.975 0.0153 +SF0 C90 H902 SINGLE n 1.092 0.0100 0.975 0.0153 +SF0 N23 H232 SINGLE n 1.013 0.0120 0.887 0.0200 +SF0 N23 H231 SINGLE n 1.013 0.0120 0.887 0.0200 +SF0 N24 H242 SINGLE n 1.013 0.0120 0.887 0.0200 +SF0 N24 H241 SINGLE n 1.013 0.0120 0.887 0.0200 +SF0 N25 H252 SINGLE n 1.013 0.0120 0.887 0.0200 +SF0 N25 H251 SINGLE n 1.013 0.0120 0.887 0.0200 +SF0 N26 H262 SINGLE n 1.013 0.0120 0.887 0.0200 +SF0 N26 H261 SINGLE n 1.013 0.0120 0.887 0.0200 +SF0 N27 H271 SINGLE n 1.013 0.0120 0.887 0.0200 +SF0 N27 H272 SINGLE n 1.013 0.0120 0.887 0.0200 +SF0 N28 H281 SINGLE n 1.013 0.0120 0.874 0.0200 +SF0 N29 H291 SINGLE n 1.013 0.0120 0.887 0.0200 +SF0 N29 H292 SINGLE n 1.013 0.0120 0.887 0.0200 +SF0 O07 H071 SINGLE n 0.972 0.0180 0.839 0.0200 +SF0 O09 H091 SINGLE n 0.972 0.0180 0.846 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +SF0 RH01 N17 C32 125.9360 5.0 +SF0 RH01 N17 C40 125.9360 5.0 +SF0 RH01 N19 C46 125.6290 5.0 +SF0 RH01 N19 C53 125.6290 5.0 +SF0 RH01 N20 C56 125.6290 5.0 +SF0 RH01 N20 C62 125.6290 5.0 +SF0 RH01 N22 C64 125.9360 5.0 +SF0 RH01 N22 C68 125.9360 5.0 +SF0 C34 C30 N18 113.836 2.21 +SF0 C34 C30 O08 106.114 1.65 +SF0 C34 C30 H301 109.222 1.50 +SF0 N18 C30 O08 108.593 1.50 +SF0 N18 C30 H301 109.130 1.50 +SF0 O08 C30 H301 109.833 2.53 +SF0 C32 C31 H312 109.484 1.50 +SF0 C32 C31 H311 109.484 1.50 +SF0 C32 C31 H313 109.484 1.50 +SF0 H312 C31 H311 109.496 2.13 +SF0 H312 C31 H313 109.496 2.13 +SF0 H311 C31 H313 109.496 2.13 +SF0 C31 C32 C35 113.530 3.00 +SF0 C31 C32 C68 111.229 3.00 +SF0 C31 C32 N17 110.055 3.00 +SF0 C35 C32 C68 114.334 3.00 +SF0 C35 C32 N17 104.755 3.00 +SF0 C68 C32 N17 108.813 3.00 +SF0 N18 C33 N21 112.636 1.50 +SF0 N18 C33 H331 122.941 3.00 +SF0 N21 C33 H331 124.423 1.50 +SF0 C30 C34 C37 101.348 1.50 +SF0 C30 C34 O07 110.814 3.00 +SF0 C30 C34 H341 110.342 1.91 +SF0 C37 C34 O07 112.059 3.00 +SF0 C37 C34 H341 110.368 2.92 +SF0 O07 C34 H341 110.904 1.50 +SF0 C32 C35 C36 113.530 3.00 +SF0 C32 C35 C38 104.595 3.00 +SF0 C32 C35 C69 113.530 3.00 +SF0 C36 C35 C38 114.132 1.50 +SF0 C36 C35 C69 110.191 1.50 +SF0 C38 C35 C69 107.144 1.50 +SF0 C35 C36 H361 109.469 1.50 +SF0 C35 C36 H362 109.469 1.50 +SF0 C35 C36 H363 109.469 1.50 +SF0 H361 C36 H362 109.332 1.58 +SF0 H361 C36 H363 109.332 1.58 +SF0 H362 C36 H363 109.332 1.58 +SF0 C34 C37 C41 102.511 1.50 +SF0 C34 C37 O03 111.755 2.80 +SF0 C34 C37 H371 110.368 2.92 +SF0 C41 C37 O03 109.279 2.42 +SF0 C41 C37 H371 110.726 2.46 +SF0 O03 C37 H371 110.576 1.50 +SF0 C35 C38 C40 103.889 3.00 +SF0 C35 C38 C71 118.950 1.50 +SF0 C35 C38 H381 108.277 1.50 +SF0 C40 C38 C71 111.549 3.00 +SF0 C40 C38 H381 111.033 3.00 +SF0 C71 C38 H381 109.515 1.50 +SF0 C42 C39 C52 119.252 1.50 +SF0 C42 C39 H391 120.235 1.50 +SF0 C52 C39 H391 120.513 1.50 +SF0 C38 C40 C43 124.518 3.00 +SF0 C38 C40 N17 112.289 2.95 +SF0 C43 C40 N17 123.194 3.00 +SF0 C37 C41 C44 114.817 2.32 +SF0 C37 C41 O08 105.543 1.50 +SF0 C37 C41 H411 109.150 1.50 +SF0 C44 C41 O08 109.116 1.52 +SF0 C44 C41 H411 108.980 1.50 +SF0 O08 C41 H411 109.120 1.50 +SF0 C39 C42 C45 120.222 1.50 +SF0 C39 C42 C55 119.582 1.50 +SF0 C45 C42 C55 120.196 1.50 +SF0 C40 C43 C46 122.150 3.00 +SF0 C40 C43 C74 118.925 1.50 +SF0 C46 C43 C74 118.925 1.50 +SF0 C41 C44 O09 111.425 3.00 +SF0 C41 C44 H442 109.295 2.17 +SF0 C41 C44 H441 109.295 2.17 +SF0 O09 C44 H442 109.289 1.50 +SF0 O09 C44 H441 109.289 1.50 +SF0 H442 C44 H441 108.243 3.00 +SF0 C42 C45 C47 120.222 1.50 +SF0 C42 C45 C57 120.196 1.50 +SF0 C47 C45 C57 119.582 1.50 +SF0 C43 C46 C48 124.721 3.00 +SF0 C43 C46 N19 123.098 1.50 +SF0 C48 C46 N19 112.181 1.50 +SF0 C45 C47 C50 118.842 1.50 +SF0 C45 C47 H471 120.220 1.50 +SF0 C50 C47 H471 120.939 1.50 +SF0 C46 C48 C49 110.864 1.70 +SF0 C46 C48 C51 103.889 3.00 +SF0 C46 C48 C75 111.549 3.00 +SF0 C49 C48 C51 111.605 1.50 +SF0 C49 C48 C75 110.778 1.50 +SF0 C51 C48 C75 106.147 3.00 +SF0 C48 C49 H491 109.463 1.50 +SF0 C48 C49 H493 109.463 1.50 +SF0 C48 C49 H492 109.463 1.50 +SF0 H491 C49 H493 109.332 1.58 +SF0 H491 C49 H492 109.332 1.58 +SF0 H493 C49 H492 109.332 1.58 +SF0 C47 C50 C52 121.281 1.50 +SF0 C47 C50 N18 132.299 1.74 +SF0 C52 C50 N18 106.420 1.50 +SF0 C48 C51 C53 103.889 3.00 +SF0 C48 C51 C77 114.479 1.67 +SF0 C48 C51 H511 110.439 1.50 +SF0 C53 C51 C77 111.549 3.00 +SF0 C53 C51 H511 111.033 3.00 +SF0 C77 C51 H511 109.515 1.50 +SF0 C39 C52 C50 120.181 1.50 +SF0 C39 C52 N21 130.548 1.50 +SF0 C50 C52 N21 109.271 3.00 +SF0 C51 C53 C54 123.392 3.00 +SF0 C51 C53 N19 113.183 1.78 +SF0 C54 C53 N19 123.425 3.00 +SF0 C53 C54 C56 124.283 3.00 +SF0 C53 C54 H541 117.859 2.75 +SF0 C56 C54 H541 117.859 2.75 +SF0 C42 C55 H551 109.570 1.50 +SF0 C42 C55 H552 109.570 1.50 +SF0 C42 C55 H553 109.570 1.50 +SF0 H551 C55 H552 109.334 1.91 +SF0 H551 C55 H553 109.334 1.91 +SF0 H552 C55 H553 109.334 1.91 +SF0 C54 C56 C58 122.652 2.57 +SF0 C54 C56 N20 123.534 3.00 +SF0 C58 C56 N20 113.814 1.50 +SF0 C45 C57 H572 109.570 1.50 +SF0 C45 C57 H573 109.570 1.50 +SF0 C45 C57 H571 109.570 1.50 +SF0 H572 C57 H573 109.334 1.91 +SF0 H572 C57 H571 109.334 1.91 +SF0 H573 C57 H571 109.334 1.91 +SF0 C56 C58 C59 110.864 1.70 +SF0 C56 C58 C60 110.864 1.70 +SF0 C56 C58 C61 103.889 3.00 +SF0 C59 C58 C60 109.315 1.50 +SF0 C59 C58 C61 112.404 3.00 +SF0 C60 C58 C61 112.404 3.00 +SF0 C58 C59 H592 109.464 1.50 +SF0 C58 C59 H591 109.464 1.50 +SF0 C58 C59 H593 109.464 1.50 +SF0 H592 C59 H591 109.332 1.58 +SF0 H592 C59 H593 109.332 1.58 +SF0 H591 C59 H593 109.332 1.58 +SF0 C58 C60 H603 109.464 1.50 +SF0 C58 C60 H601 109.464 1.50 +SF0 C58 C60 H602 109.464 1.50 +SF0 H603 C60 H601 109.332 1.58 +SF0 H603 C60 H602 109.332 1.58 +SF0 H601 C60 H602 109.332 1.58 +SF0 C58 C61 C62 103.889 3.00 +SF0 C58 C61 C80 115.886 3.00 +SF0 C58 C61 H611 110.273 1.50 +SF0 C62 C61 C80 111.549 3.00 +SF0 C62 C61 H611 111.033 3.00 +SF0 C80 C61 H611 109.515 1.50 +SF0 C61 C62 C63 124.895 3.00 +SF0 C61 C62 N20 111.833 1.78 +SF0 C63 C62 N20 123.272 1.50 +SF0 C62 C63 C64 122.150 3.00 +SF0 C62 C63 C83 118.925 1.50 +SF0 C64 C63 C83 118.925 1.50 +SF0 C63 C64 C65 124.518 3.00 +SF0 C63 C64 N22 123.194 3.00 +SF0 C65 C64 N22 112.289 2.95 +SF0 C64 C65 C66 110.864 1.70 +SF0 C64 C65 C67 103.889 3.00 +SF0 C64 C65 C84 111.549 3.00 +SF0 C66 C65 C67 111.996 1.50 +SF0 C66 C65 C84 109.774 1.50 +SF0 C67 C65 C84 110.822 1.50 +SF0 C65 C66 H661 109.463 1.50 +SF0 C65 C66 H663 109.463 1.50 +SF0 C65 C66 H662 109.463 1.50 +SF0 H661 C66 H663 109.332 1.58 +SF0 H661 C66 H662 109.332 1.58 +SF0 H663 C66 H662 109.332 1.58 +SF0 C65 C67 C68 104.595 3.00 +SF0 C65 C67 C90 115.816 1.50 +SF0 C65 C67 H671 107.985 1.50 +SF0 C68 C67 C90 114.226 3.00 +SF0 C68 C67 H671 107.700 2.40 +SF0 C90 C67 H671 108.011 1.50 +SF0 C32 C68 C67 114.334 3.00 +SF0 C32 C68 N22 108.813 3.00 +SF0 C32 C68 H681 108.123 1.50 +SF0 C67 C68 N22 104.755 3.00 +SF0 C67 C68 H681 110.152 2.22 +SF0 N22 C68 H681 110.121 1.50 +SF0 C35 C69 C70 115.051 1.50 +SF0 C35 C69 H691 108.507 1.50 +SF0 C35 C69 H692 108.507 1.50 +SF0 C70 C69 H691 108.462 1.50 +SF0 C70 C69 H692 108.462 1.50 +SF0 H691 C69 H692 107.490 1.50 +SF0 C69 C70 N23 116.762 3.00 +SF0 C69 C70 O10 121.175 2.80 +SF0 N23 C70 O10 122.063 1.50 +SF0 C38 C71 C72 114.209 3.00 +SF0 C38 C71 H711 108.813 1.50 +SF0 C38 C71 H712 108.813 1.50 +SF0 C72 C71 H711 108.703 1.50 +SF0 C72 C71 H712 108.703 1.50 +SF0 H711 C71 H712 107.711 1.50 +SF0 C71 C72 C73 113.468 3.00 +SF0 C71 C72 H721 108.869 1.50 +SF0 C71 C72 H722 108.869 1.50 +SF0 C73 C72 H721 108.867 1.50 +SF0 C73 C72 H722 108.867 1.50 +SF0 H721 C72 H722 107.930 1.50 +SF0 C72 C73 N24 117.063 2.62 +SF0 C72 C73 O11 120.408 1.50 +SF0 N24 C73 O11 122.527 1.50 +SF0 C43 C74 H742 109.470 1.50 +SF0 C43 C74 H741 109.470 1.50 +SF0 C43 C74 H743 109.470 1.50 +SF0 H742 C74 H741 109.470 1.50 +SF0 H742 C74 H743 109.470 1.50 +SF0 H741 C74 H743 109.470 1.50 +SF0 C48 C75 C76 115.438 2.39 +SF0 C48 C75 H751 108.418 1.50 +SF0 C48 C75 H752 108.418 1.50 +SF0 C76 C75 H751 108.462 1.50 +SF0 C76 C75 H752 108.462 1.50 +SF0 H751 C75 H752 107.490 1.50 +SF0 C75 C76 N25 116.762 3.00 +SF0 C75 C76 O12 121.175 2.80 +SF0 N25 C76 O12 122.063 1.50 +SF0 C51 C77 C78 114.209 3.00 +SF0 C51 C77 H771 108.813 1.50 +SF0 C51 C77 H772 108.813 1.50 +SF0 C78 C77 H771 108.703 1.50 +SF0 C78 C77 H772 108.703 1.50 +SF0 H771 C77 H772 107.711 1.50 +SF0 C77 C78 C79 113.468 3.00 +SF0 C77 C78 H782 108.869 1.50 +SF0 C77 C78 H781 108.869 1.50 +SF0 C79 C78 H782 108.867 1.50 +SF0 C79 C78 H781 108.867 1.50 +SF0 H782 C78 H781 107.930 1.50 +SF0 C78 C79 N26 117.063 2.62 +SF0 C78 C79 O13 120.408 1.50 +SF0 N26 C79 O13 122.527 1.50 +SF0 C61 C80 C81 114.209 3.00 +SF0 C61 C80 H801 108.813 1.50 +SF0 C61 C80 H802 108.813 1.50 +SF0 C81 C80 H801 108.703 1.50 +SF0 C81 C80 H802 108.703 1.50 +SF0 H801 C80 H802 107.711 1.50 +SF0 C80 C81 C82 113.468 3.00 +SF0 C80 C81 H811 108.869 1.50 +SF0 C80 C81 H812 108.869 1.50 +SF0 C82 C81 H811 108.867 1.50 +SF0 C82 C81 H812 108.867 1.50 +SF0 H811 C81 H812 107.930 1.50 +SF0 C81 C82 N27 117.063 2.62 +SF0 C81 C82 O14 120.408 1.50 +SF0 N27 C82 O14 122.527 1.50 +SF0 C63 C83 H832 109.470 1.50 +SF0 C63 C83 H831 109.470 1.50 +SF0 C63 C83 H833 109.470 1.50 +SF0 H832 C83 H831 109.470 1.50 +SF0 H832 C83 H833 109.470 1.50 +SF0 H831 C83 H833 109.470 1.50 +SF0 C65 C84 C85 115.629 1.50 +SF0 C65 C84 H842 108.531 1.50 +SF0 C65 C84 H841 108.531 1.50 +SF0 C85 C84 H842 108.376 1.50 +SF0 C85 C84 H841 108.376 1.50 +SF0 H842 C84 H841 107.571 1.50 +SF0 C84 C85 C86 113.194 3.00 +SF0 C84 C85 H851 109.494 1.50 +SF0 C84 C85 H852 109.494 1.50 +SF0 C86 C85 H851 109.407 1.50 +SF0 C86 C85 H852 109.407 1.50 +SF0 H851 C85 H852 107.930 1.50 +SF0 C85 C86 N28 116.443 2.17 +SF0 C85 C86 O15 121.526 2.07 +SF0 N28 C86 O15 122.032 1.50 +SF0 C88 C87 N28 112.555 3.00 +SF0 C88 C87 H872 108.903 1.50 +SF0 C88 C87 H871 108.903 1.50 +SF0 N28 C87 H872 108.796 1.50 +SF0 N28 C87 H871 108.796 1.50 +SF0 H872 C87 H871 108.043 1.50 +SF0 C87 C88 C89 112.612 3.00 +SF0 C87 C88 O04 108.543 3.00 +SF0 C87 C88 H881 108.403 3.00 +SF0 C89 C88 O04 109.010 1.50 +SF0 C89 C88 H881 109.577 1.50 +SF0 O04 C88 H881 109.940 1.50 +SF0 C88 C89 H893 109.477 1.50 +SF0 C88 C89 H892 109.477 1.50 +SF0 C88 C89 H891 109.477 1.50 +SF0 H893 C89 H892 109.425 1.50 +SF0 H893 C89 H891 109.425 1.50 +SF0 H892 C89 H891 109.425 1.50 +SF0 C67 C90 C91 112.782 3.00 +SF0 C67 C90 H901 108.983 1.50 +SF0 C67 C90 H902 108.983 1.50 +SF0 C91 C90 H901 108.950 1.50 +SF0 C91 C90 H902 108.950 1.50 +SF0 H901 C90 H902 107.658 1.50 +SF0 C90 C91 N29 116.858 1.50 +SF0 C90 C91 O16 120.779 1.50 +SF0 N29 C91 O16 122.364 1.50 +SF0 C32 N17 C40 108.128 3.00 +SF0 C30 N18 C33 126.845 3.00 +SF0 C30 N18 C50 126.742 3.00 +SF0 C33 N18 C50 106.414 1.50 +SF0 C46 N19 C53 108.742 1.50 +SF0 C56 N20 C62 108.742 1.50 +SF0 C33 N21 C52 105.259 1.50 +SF0 C64 N22 C68 108.128 3.00 +SF0 C70 N23 H232 119.975 1.50 +SF0 C70 N23 H231 119.975 1.50 +SF0 H232 N23 H231 120.050 3.00 +SF0 C73 N24 H242 119.917 2.87 +SF0 C73 N24 H241 119.917 2.87 +SF0 H242 N24 H241 120.165 3.00 +SF0 C76 N25 H252 119.975 1.50 +SF0 C76 N25 H251 119.975 1.50 +SF0 H252 N25 H251 120.050 3.00 +SF0 C79 N26 H262 119.917 2.87 +SF0 C79 N26 H261 119.917 2.87 +SF0 H262 N26 H261 120.165 3.00 +SF0 C82 N27 H271 119.917 2.87 +SF0 C82 N27 H272 119.917 2.87 +SF0 H271 N27 H272 120.165 3.00 +SF0 C86 N28 C87 123.276 3.00 +SF0 C86 N28 H281 118.025 3.00 +SF0 C87 N28 H281 118.699 1.50 +SF0 C91 N29 H291 119.975 1.50 +SF0 C91 N29 H292 119.975 1.50 +SF0 H291 N29 H292 120.050 3.00 +SF0 C37 O03 P02 121.082 1.50 +SF0 C88 O04 P02 120.743 1.50 +SF0 C34 O07 H071 109.217 3.00 +SF0 C30 O08 C41 109.502 2.85 +SF0 C44 O09 H091 109.004 3.00 +SF0 O03 P02 O04 99.698 1.50 +SF0 O03 P02 O05 109.493 3.00 +SF0 O03 P02 O06 109.493 3.00 +SF0 O04 P02 O05 108.942 3.00 +SF0 O04 P02 O06 108.942 3.00 +SF0 O05 P02 O06 118.304 1.50 +SF0 N20 RH01 N22 89.97 0.65 +SF0 N20 RH01 N19 89.97 0.65 +SF0 N20 RH01 N17 176.23 2.74 +SF0 N22 RH01 N19 176.23 2.74 +SF0 N22 RH01 N17 89.97 0.65 +SF0 N19 RH01 N17 89.97 0.65 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +SF0 sp3_sp3_1 N18 C30 C34 O07 60.000 10.0 3 +SF0 sp2_sp3_1 C33 N18 C30 C34 150.000 20.0 6 +SF0 sp3_sp3_2 C34 C30 O08 C41 180.000 10.0 3 +SF0 sp2_sp2_1 C38 C40 C43 C74 0.000 5.0 2 +SF0 sp2_sp2_2 C43 C40 N17 C32 180.000 5.0 1 +SF0 sp3_sp3_3 C37 C41 C44 O09 180.000 10.0 3 +SF0 sp3_sp3_4 C44 C41 O08 C30 180.000 10.0 3 +SF0 const_0 C55 C42 C45 C57 0.000 0.0 1 +SF0 sp2_sp3_2 C39 C42 C55 H551 150.000 20.0 6 +SF0 sp2_sp2_3 C74 C43 C46 C48 180.000 5.0 2 +SF0 sp2_sp3_3 C40 C43 C74 H742 0.000 20.0 6 +SF0 sp3_sp3_5 C41 C44 O09 H091 180.000 10.0 3 +SF0 const_1 C57 C45 C47 C50 180.000 0.0 1 +SF0 sp2_sp3_4 C42 C45 C57 H572 150.000 20.0 6 +SF0 sp2_sp3_5 C43 C46 C48 C49 -60.000 20.0 6 +SF0 sp2_sp2_4 C43 C46 N19 C53 180.000 5.0 1 +SF0 const_2 C45 C47 C50 C52 0.000 0.0 1 +SF0 sp3_sp3_6 C75 C48 C49 H491 -60.000 10.0 3 +SF0 sp3_sp3_7 C49 C48 C51 C77 -60.000 10.0 3 +SF0 sp3_sp3_8 C49 C48 C75 C76 60.000 10.0 3 +SF0 sp3_sp3_9 H312 C31 C32 C35 180.000 10.0 3 +SF0 const_3 C47 C50 C52 C39 0.000 0.0 1 +SF0 const_4 C47 C50 N18 C30 0.000 0.0 1 +SF0 sp2_sp3_6 C54 C53 C51 C77 -60.000 20.0 6 +SF0 sp3_sp3_10 C48 C51 C77 C78 180.000 10.0 3 +SF0 const_5 C39 C52 N21 C33 180.000 0.0 1 +SF0 sp2_sp2_5 C51 C53 C54 C56 180.000 5.0 2 +SF0 sp2_sp2_6 C54 C53 N19 C46 180.000 5.0 1 +SF0 sp2_sp2_7 C53 C54 C56 C58 180.000 5.0 2 +SF0 sp2_sp3_7 C54 C56 C58 C59 60.000 20.0 6 +SF0 sp2_sp2_8 C54 C56 N20 C62 180.000 5.0 1 +SF0 sp3_sp3_11 C60 C58 C59 H592 -60.000 10.0 3 +SF0 sp3_sp3_12 C59 C58 C60 H603 -60.000 10.0 3 +SF0 sp3_sp3_13 C59 C58 C61 C80 -60.000 10.0 3 +SF0 sp3_sp3_14 C31 C32 C68 C67 180.000 10.0 3 +SF0 sp3_sp3_15 C31 C32 C35 C36 60.000 10.0 3 +SF0 sp2_sp3_8 C40 N17 C32 C31 120.000 20.0 6 +SF0 sp2_sp3_9 C63 C62 C61 C80 -60.000 20.0 6 +SF0 sp3_sp3_16 C58 C61 C80 C81 180.000 10.0 3 +SF0 sp2_sp2_9 C61 C62 C63 C83 0.000 5.0 2 +SF0 sp2_sp2_10 C63 C62 N20 C56 180.000 5.0 1 +SF0 sp2_sp2_11 C83 C63 C64 C65 180.000 5.0 2 +SF0 sp2_sp3_10 C62 C63 C83 H832 0.000 20.0 6 +SF0 sp2_sp3_11 C63 C64 C65 C66 -60.000 20.0 6 +SF0 sp2_sp2_12 C63 C64 N22 C68 180.000 5.0 1 +SF0 sp3_sp3_17 C84 C65 C66 H661 -60.000 10.0 3 +SF0 sp3_sp3_18 C66 C65 C67 C90 -60.000 10.0 3 +SF0 sp3_sp3_19 C66 C65 C84 C85 60.000 10.0 3 +SF0 sp3_sp3_20 C90 C67 C68 C32 60.000 10.0 3 +SF0 sp3_sp3_21 C65 C67 C90 C91 180.000 10.0 3 +SF0 sp2_sp3_12 C64 N22 C68 C32 120.000 20.0 6 +SF0 sp2_sp3_13 N23 C70 C69 C35 120.000 20.0 6 +SF0 const_6 N21 C33 N18 C30 180.000 0.0 1 +SF0 const_7 N18 C33 N21 C52 0.000 0.0 1 +SF0 sp2_sp2_13 C69 C70 N23 H232 180.000 5.0 2 +SF0 sp3_sp3_22 C38 C71 C72 C73 180.000 10.0 3 +SF0 sp2_sp3_14 N24 C73 C72 C71 120.000 20.0 6 +SF0 sp2_sp2_14 C72 C73 N24 H242 180.000 5.0 2 +SF0 sp2_sp3_15 N25 C76 C75 C48 120.000 20.0 6 +SF0 sp2_sp2_15 C75 C76 N25 H252 180.000 5.0 2 +SF0 sp3_sp3_23 C51 C77 C78 C79 180.000 10.0 3 +SF0 sp2_sp3_16 N26 C79 C78 C77 120.000 20.0 6 +SF0 sp2_sp2_16 C78 C79 N26 H262 180.000 5.0 2 +SF0 sp3_sp3_24 O07 C34 C37 O03 -60.000 10.0 3 +SF0 sp3_sp3_25 C30 C34 O07 H071 180.000 10.0 3 +SF0 sp3_sp3_26 C61 C80 C81 C82 180.000 10.0 3 +SF0 sp2_sp3_17 N27 C82 C81 C80 120.000 20.0 6 +SF0 sp2_sp2_17 C81 C82 N27 H271 180.000 5.0 2 +SF0 sp3_sp3_27 C65 C84 C85 C86 180.000 10.0 3 +SF0 sp2_sp3_18 N28 C86 C85 C84 120.000 20.0 6 +SF0 sp2_sp2_18 C85 C86 N28 C87 180.000 5.0 2 +SF0 sp3_sp3_28 N28 C87 C88 C89 180.000 10.0 3 +SF0 sp2_sp3_19 C86 N28 C87 C88 120.000 20.0 6 +SF0 sp3_sp3_29 C87 C88 C89 H893 180.000 10.0 3 +SF0 sp3_sp3_30 C87 C88 O04 P02 180.000 10.0 3 +SF0 sp3_sp3_31 C36 C35 C69 C70 60.000 10.0 3 +SF0 sp3_sp3_32 C69 C35 C36 H361 -60.000 10.0 3 +SF0 sp3_sp3_33 C36 C35 C38 C71 -60.000 10.0 3 +SF0 sp2_sp3_20 N29 C91 C90 C67 120.000 20.0 6 +SF0 sp2_sp2_19 C90 C91 N29 H291 180.000 5.0 2 +SF0 sp3_sp3_34 C37 O03 P02 O04 -60.000 10.0 3 +SF0 sp3_sp3_35 C88 O04 P02 O03 180.000 10.0 3 +SF0 sp3_sp3_36 O03 C37 C41 C44 60.000 10.0 3 +SF0 sp3_sp3_37 C34 C37 O03 P02 180.000 10.0 3 +SF0 sp2_sp3_21 C43 C40 C38 C71 -60.000 20.0 6 +SF0 sp3_sp3_38 C35 C38 C71 C72 180.000 10.0 3 +SF0 const_8 C52 C39 C42 C55 180.000 0.0 1 +SF0 const_9 C42 C39 C52 C50 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +SF0 chir_1 C30 O08 N18 C34 positive +SF0 chir_2 C32 N17 C68 C35 negative +SF0 chir_3 C34 O07 C30 C37 negative +SF0 chir_4 C35 C32 C38 C69 positive +SF0 chir_5 C37 O03 C41 C34 positive +SF0 chir_6 C38 C40 C35 C71 positive +SF0 chir_7 C41 O08 C37 C44 negative +SF0 chir_8 C48 C46 C51 C75 positive +SF0 chir_9 C51 C53 C48 C77 positive +SF0 chir_10 C58 C56 C61 C59 both +SF0 chir_11 C61 C62 C58 C80 positive +SF0 chir_12 C65 C64 C67 C84 negative +SF0 chir_13 C67 C68 C65 C90 negative +SF0 chir_14 C68 N22 C32 C67 negative +SF0 chir_15 C88 O04 C87 C89 negative +SF0 chir_16 P02 O03 O04 O06 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +SF0 plan-26 RH01 0.060 +SF0 plan-26 N17 0.060 +SF0 plan-26 C32 0.060 +SF0 plan-26 C40 0.060 +SF0 plan-27 RH01 0.060 +SF0 plan-27 N19 0.060 +SF0 plan-27 C46 0.060 +SF0 plan-27 C53 0.060 +SF0 plan-28 RH01 0.060 +SF0 plan-28 N20 0.060 +SF0 plan-28 C56 0.060 +SF0 plan-28 C62 0.060 +SF0 plan-29 RH01 0.060 +SF0 plan-29 N22 0.060 +SF0 plan-29 C64 0.060 +SF0 plan-29 C68 0.060 +SF0 plan-1 C39 0.020 +SF0 plan-1 C42 0.020 +SF0 plan-1 C45 0.020 +SF0 plan-1 C47 0.020 +SF0 plan-1 C50 0.020 +SF0 plan-1 C52 0.020 +SF0 plan-1 C55 0.020 +SF0 plan-1 C57 0.020 +SF0 plan-1 H391 0.020 +SF0 plan-1 H471 0.020 +SF0 plan-1 N18 0.020 +SF0 plan-1 N21 0.020 +SF0 plan-2 C30 0.020 +SF0 plan-2 C33 0.020 +SF0 plan-2 C39 0.020 +SF0 plan-2 C47 0.020 +SF0 plan-2 C50 0.020 +SF0 plan-2 C52 0.020 +SF0 plan-2 H331 0.020 +SF0 plan-2 N18 0.020 +SF0 plan-2 N21 0.020 +SF0 plan-3 C38 0.020 +SF0 plan-3 C40 0.020 +SF0 plan-3 C43 0.020 +SF0 plan-3 N17 0.020 +SF0 plan-4 C40 0.020 +SF0 plan-4 C43 0.020 +SF0 plan-4 C46 0.020 +SF0 plan-4 C74 0.020 +SF0 plan-5 C43 0.020 +SF0 plan-5 C46 0.020 +SF0 plan-5 C48 0.020 +SF0 plan-5 N19 0.020 +SF0 plan-6 C51 0.020 +SF0 plan-6 C53 0.020 +SF0 plan-6 C54 0.020 +SF0 plan-6 N19 0.020 +SF0 plan-7 C53 0.020 +SF0 plan-7 C54 0.020 +SF0 plan-7 C56 0.020 +SF0 plan-7 H541 0.020 +SF0 plan-8 C54 0.020 +SF0 plan-8 C56 0.020 +SF0 plan-8 C58 0.020 +SF0 plan-8 N20 0.020 +SF0 plan-9 C61 0.020 +SF0 plan-9 C62 0.020 +SF0 plan-9 C63 0.020 +SF0 plan-9 N20 0.020 +SF0 plan-10 C62 0.020 +SF0 plan-10 C63 0.020 +SF0 plan-10 C64 0.020 +SF0 plan-10 C83 0.020 +SF0 plan-11 C63 0.020 +SF0 plan-11 C64 0.020 +SF0 plan-11 C65 0.020 +SF0 plan-11 N22 0.020 +SF0 plan-12 C69 0.020 +SF0 plan-12 C70 0.020 +SF0 plan-12 N23 0.020 +SF0 plan-12 O10 0.020 +SF0 plan-13 C72 0.020 +SF0 plan-13 C73 0.020 +SF0 plan-13 N24 0.020 +SF0 plan-13 O11 0.020 +SF0 plan-14 C75 0.020 +SF0 plan-14 C76 0.020 +SF0 plan-14 N25 0.020 +SF0 plan-14 O12 0.020 +SF0 plan-15 C78 0.020 +SF0 plan-15 C79 0.020 +SF0 plan-15 N26 0.020 +SF0 plan-15 O13 0.020 +SF0 plan-16 C81 0.020 +SF0 plan-16 C82 0.020 +SF0 plan-16 N27 0.020 +SF0 plan-16 O14 0.020 +SF0 plan-17 C85 0.020 +SF0 plan-17 C86 0.020 +SF0 plan-17 N28 0.020 +SF0 plan-17 O15 0.020 +SF0 plan-18 C90 0.020 +SF0 plan-18 C91 0.020 +SF0 plan-18 N29 0.020 +SF0 plan-18 O16 0.020 +SF0 plan-19 C70 0.020 +SF0 plan-19 H231 0.020 +SF0 plan-19 H232 0.020 +SF0 plan-19 N23 0.020 +SF0 plan-20 C73 0.020 +SF0 plan-20 H241 0.020 +SF0 plan-20 H242 0.020 +SF0 plan-20 N24 0.020 +SF0 plan-21 C76 0.020 +SF0 plan-21 H251 0.020 +SF0 plan-21 H252 0.020 +SF0 plan-21 N25 0.020 +SF0 plan-22 C79 0.020 +SF0 plan-22 H261 0.020 +SF0 plan-22 H262 0.020 +SF0 plan-22 N26 0.020 +SF0 plan-23 C82 0.020 +SF0 plan-23 H271 0.020 +SF0 plan-23 H272 0.020 +SF0 plan-23 N27 0.020 +SF0 plan-24 C86 0.020 +SF0 plan-24 C87 0.020 +SF0 plan-24 H281 0.020 +SF0 plan-24 N28 0.020 +SF0 plan-25 C91 0.020 +SF0 plan-25 H291 0.020 +SF0 plan-25 H292 0.020 +SF0 plan-25 N29 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +SF0 ring-1 C30 NO +SF0 ring-1 C34 NO +SF0 ring-1 C37 NO +SF0 ring-1 C41 NO +SF0 ring-1 O08 NO +SF0 ring-2 C32 NO +SF0 ring-2 C35 NO +SF0 ring-2 C38 NO +SF0 ring-2 C40 NO +SF0 ring-2 N17 NO +SF0 ring-3 C39 YES +SF0 ring-3 C42 YES +SF0 ring-3 C45 YES +SF0 ring-3 C47 YES +SF0 ring-3 C50 YES +SF0 ring-3 C52 YES +SF0 ring-4 C46 NO +SF0 ring-4 C48 NO +SF0 ring-4 C51 NO +SF0 ring-4 C53 NO +SF0 ring-4 N19 NO +SF0 ring-5 C33 YES +SF0 ring-5 C50 YES +SF0 ring-5 C52 YES +SF0 ring-5 N18 YES +SF0 ring-5 N21 YES +SF0 ring-6 C56 NO +SF0 ring-6 C58 NO +SF0 ring-6 C61 NO +SF0 ring-6 C62 NO +SF0 ring-6 N20 NO +SF0 ring-7 C64 NO +SF0 ring-7 C65 NO +SF0 ring-7 C67 NO +SF0 ring-7 C68 NO +SF0 ring-7 N22 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SF0 acedrg 311 'dictionary generator' +SF0 'acedrg_database' 12 'data source' +SF0 rdkit 2019.09.1 'Chemoinformatics tool' +SF0 servalcat 0.4.93 'optimization tool' +SF0 metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/SF3.cif b/s/SF3.cif index dc9f121d5..f7d0acc8a 100644 --- a/s/SF3.cif +++ b/s/SF3.cif @@ -7,45 +7,26 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -SF3 SF3 'FE4-S3 CLUSTER ' NON-POLYMER 9 7 . +SF3 SF3 "FE4-S3 CLUSTER" NON-POLYMER 3 0 . data_comp_SF3 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SF3 FE7 FE FE 0.000 2.881 -1.357 0.385 -SF3 S2 S ST 0.000 1.788 0.518 0.088 -SF3 HS2 H H 0.000 2.160 0.549 -1.088 -SF3 FE4 FE FE 0.000 0.579 2.318 -0.247 -SF3 S3 S ST 0.000 -1.151 1.078 0.285 -SF3 HS3 H H 0.000 -1.636 1.271 -0.832 -SF3 FE3 FE FE 0.000 -2.723 -0.389 0.719 -SF3 FE1 FE FE 0.000 0.006 -0.614 -0.505 -SF3 S1 S S2 0.000 -1.933 -1.523 -0.984 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -SF3 FE7 n/a S2 START -SF3 S2 FE7 FE4 . -SF3 HS2 S2 . . -SF3 FE4 S2 S3 . -SF3 S3 FE4 FE1 . -SF3 HS3 S3 . . -SF3 FE3 S3 . . -SF3 FE1 S3 S1 . -SF3 S1 FE1 . END -SF3 FE1 S2 . ADD -SF3 FE3 S1 . ADD +SF3 FE1 FE1 FE FE 0.00 49.046 33.807 38.633 +SF3 FE3 FE3 FE FE 0.00 50.255 32.045 39.066 +SF3 FE4 FE4 FE FE 0.00 50.449 35.283 38.235 +SF3 FE7 FE7 FE FE 0.00 47.816 34.971 35.242 +SF3 S1 S1 S S -2.00 48.105 31.714 38.233 +SF3 S2 S2 S S -2.00 48.287 35.670 37.457 +SF3 S3 S3 S S -2.00 50.784 34.028 40.169 loop_ _chem_comp_bond.comp_id @@ -56,16 +37,25 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SF3 S1 FE1 single 2.235 0.020 2.235 0.020 -SF3 FE1 S2 single 2.135 0.020 2.135 0.020 -SF3 FE1 S3 single 2.135 0.020 2.135 0.020 -SF3 FE3 S1 single 2.235 0.020 2.235 0.020 -SF3 FE3 S3 single 2.135 0.020 2.135 0.020 -SF3 FE4 S2 single 2.135 0.020 2.135 0.020 -SF3 S3 FE4 single 2.135 0.020 2.135 0.020 -SF3 S2 FE7 single 2.135 0.020 2.135 0.020 -SF3 HS2 S2 single 1.338 0.010 1.171 0.208 -SF3 HS3 S3 single 1.338 0.010 1.171 0.208 +SF3 FE1 S1 SING 2.33 0.1 2.33 0.1 +SF3 FE1 S2 SING 2.33 0.1 2.33 0.1 +SF3 FE1 S3 SING 2.33 0.1 2.33 0.1 +SF3 FE3 S1 SING 2.33 0.1 2.33 0.1 +SF3 FE3 S3 SING 2.33 0.1 2.33 0.1 +SF3 FE4 S2 SING 2.33 0.1 2.33 0.1 +SF3 FE4 S3 SING 2.33 0.1 2.33 0.1 +SF3 FE7 S2 SING 2.37 0.2 2.37 0.2 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SF3 acedrg 311 'dictionary generator' +SF3 'acedrg_database' 12 'data source' +SF3 rdkit 2019.09.1 'Chemoinformatics tool' +SF3 metalCoord 0.1.63 'metal coordination analysis' +SF3 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -74,50 +64,8 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SF3 FE7 S2 HS2 109.500 3.000 -SF3 FE7 S2 FE4 109.500 3.000 -SF3 FE7 S2 FE1 109.500 3.000 -SF3 HS2 S2 FE4 109.500 3.000 -SF3 HS2 S2 FE1 109.500 3.000 -SF3 FE4 S2 FE1 109.500 3.000 -SF3 S2 FE4 S3 90.000 3.000 -SF3 FE4 S3 HS3 109.500 3.000 -SF3 FE4 S3 FE3 109.500 3.000 -SF3 FE4 S3 FE1 109.500 3.000 -SF3 HS3 S3 FE3 109.500 3.000 -SF3 HS3 S3 FE1 109.500 3.000 -SF3 FE3 S3 FE1 109.500 3.000 -SF3 S3 FE3 S1 90.000 3.000 -SF3 S3 FE1 S1 90.000 3.000 -SF3 S3 FE1 S2 90.000 3.000 -SF3 S1 FE1 S2 180.000 3.000 -SF3 FE1 S1 FE3 86.251 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -SF3 var_1 FE1 S2 FE4 S3 0.000 20.000 1 -SF3 var_2 FE3 S3 FE4 S2 0.000 20.000 1 -SF3 var_3 FE4 S3 FE3 S1 0.000 20.000 1 -SF3 var_4 FE1 S1 FE3 S3 0.000 20.000 1 -SF3 var_5 FE4 S3 FE1 S1 -151.327 20.000 1 -SF3 var_6 S3 FE1 S2 FE7 151.081 20.000 1 -SF3 var_7 S3 FE1 S1 FE3 -28.893 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -SF3 chir_01 FE3 S3 . S1 cross1 -SF3 chir_02 FE4 S2 . S3 cross1 +SF3 S1 FE1 S2 120.0 5.0 +SF3 S1 FE1 S3 120.0 5.0 +SF3 S2 FE1 S3 120.0 5.0 +SF3 S1 FE3 S3 120.0 5.0 +SF3 S2 FE4 S3 120.0 5.0 diff --git a/s/SF4.cif b/s/SF4.cif index f23327516..4ee26e3d8 100644 --- a/s/SF4.cif +++ b/s/SF4.cif @@ -7,26 +7,27 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -SF4 SF4 'IRON/SULFUR CLUSTER ' NON-POLYMER 12 8 . +SF4 SF4 "IRON/SULFUR CLUSTER" NON-POLYMER 4 0 . data_comp_SF4 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SF4 S4 S ST 0.000 -1.225 -0.162 -0.032 -SF4 FE1 FE FE 0.000 -2.634 0.715 1.444 -SF4 FE3 FE FE 0.000 -2.517 0.454 -1.732 -SF4 FE2 FE FE 0.000 -2.221 -2.144 0.094 -SF4 S3 S ST 0.000 -3.670 -1.249 1.520 -SF4 FE4 FE FE 0.000 -5.037 -0.667 -0.132 -SF4 S2 S ST 0.000 -3.957 1.271 -0.251 -SF4 S1 S ST 0.000 -3.557 -1.503 -1.561 +SF4 FE1 FE1 FE FE 0.00 40.983 0.161 22.643 +SF4 FE2 FE2 FE FE 0.00 39.717 2.289 22.751 +SF4 FE3 FE3 FE FE 0.00 41.979 2.137 23.752 +SF4 FE4 FE4 FE FE 0.00 41.705 2.107 21.289 +SF4 S1 S1 S S -2.00 41.263 3.940 22.554 +SF4 S2 S2 S S -2.00 43.171 0.751 22.389 +SF4 S3 S3 S S -2.00 39.769 0.971 20.891 +SF4 S4 S4 S S -2.00 40.187 1.021 24.587 loop_ _chem_comp_bond.comp_id @@ -37,18 +38,29 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SF4 FE1 S2 single 2.280 0.030 2.280 0.030 -SF4 FE1 S3 single 2.280 0.030 2.280 0.030 -SF4 FE1 S4 single 2.280 0.030 2.280 0.030 -SF4 FE2 S1 single 2.280 0.030 2.280 0.030 -SF4 S3 FE2 single 2.280 0.030 2.280 0.030 -SF4 FE2 S4 single 2.280 0.030 2.280 0.030 -SF4 FE3 S1 single 2.280 0.030 2.280 0.030 -SF4 FE3 S2 single 2.280 0.030 2.280 0.030 -SF4 FE3 S4 single 2.280 0.030 2.280 0.030 -SF4 S1 FE4 single 2.280 0.030 2.280 0.030 -SF4 S2 FE4 single 2.280 0.030 2.280 0.030 -SF4 FE4 S3 single 2.280 0.030 2.280 0.030 +SF4 FE1 S2 SING 2.28 0.04 2.28 0.04 +SF4 FE1 S3 SING 2.28 0.04 2.28 0.04 +SF4 FE1 S4 SING 2.27 0.04 2.27 0.04 +SF4 FE2 S1 SING 2.27 0.04 2.27 0.04 +SF4 FE2 S3 SING 2.28 0.04 2.28 0.04 +SF4 FE2 S4 SING 2.28 0.04 2.28 0.04 +SF4 FE3 S1 SING 2.28 0.04 2.28 0.04 +SF4 FE3 S2 SING 2.28 0.04 2.28 0.04 +SF4 FE3 S4 SING 2.27 0.04 2.27 0.04 +SF4 FE4 S1 SING 2.27 0.04 2.27 0.04 +SF4 FE4 S2 SING 2.28 0.04 2.28 0.04 +SF4 FE4 S3 SING 2.28 0.04 2.28 0.04 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SF4 acedrg 311 'dictionary generator' +SF4 'acedrg_database' 12 'data source' +SF4 rdkit 2019.09.1 'Chemoinformatics tool' +SF4 metalCoord 0.1.63 'metal coordination analysis' +SF4 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -57,40 +69,15 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SF4 FE1 S4 FE3 73.700 1.500 -SF4 FE1 S4 FE2 73.700 1.500 -SF4 FE3 S4 FE2 73.700 1.500 -SF4 S4 FE1 S2 104.100 1.500 -SF4 S4 FE1 S3 104.100 1.500 -SF4 S2 FE1 S3 104.100 1.500 -SF4 S4 FE3 S1 104.100 1.500 -SF4 S4 FE3 S2 104.100 1.500 -SF4 S1 FE3 S2 104.100 1.500 -SF4 S4 FE2 S3 104.100 1.500 -SF4 S4 FE2 S1 104.100 1.500 -SF4 S3 FE2 S1 104.100 1.500 -SF4 FE2 S3 FE4 73.700 1.500 -SF4 FE2 S3 FE1 73.700 1.500 -SF4 FE4 S3 FE1 73.700 1.500 -SF4 S3 FE4 S2 104.100 1.500 -SF4 S3 FE4 S1 104.100 1.500 -SF4 S2 FE4 S1 104.100 1.500 -SF4 FE4 S2 FE1 73.700 1.500 -SF4 FE4 S2 FE3 73.700 1.500 -SF4 FE1 S2 FE3 73.700 1.500 -SF4 FE4 S1 FE2 73.700 1.500 -SF4 FE4 S1 FE3 73.700 1.500 -SF4 FE2 S1 FE3 73.700 1.500 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -SF4 chir_01 FE1 S2 S3 S4 both -SF4 chir_02 FE2 S3 S4 S1 both -SF4 chir_03 FE3 S4 S1 S2 both -SF4 chir_04 FE4 S1 S2 S3 both +SF4 S3 FE1 S4 109.5 7.61 +SF4 S3 FE1 S2 109.5 7.61 +SF4 S4 FE1 S2 109.5 7.61 +SF4 S3 FE2 S1 109.5 7.61 +SF4 S3 FE2 S4 109.5 7.61 +SF4 S1 FE2 S4 109.5 7.61 +SF4 S1 FE3 S4 109.5 7.61 +SF4 S1 FE3 S2 109.5 7.61 +SF4 S4 FE3 S2 109.5 7.61 +SF4 S3 FE4 S1 109.5 7.61 +SF4 S3 FE4 S2 109.5 7.61 +SF4 S1 FE4 S2 109.5 7.61 diff --git a/s/SFL.cif b/s/SFL.cif new file mode 100644 index 000000000..4be71f39a --- /dev/null +++ b/s/SFL.cif @@ -0,0 +1,66 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +SFL SFL "Scandium Tetrafluoride" NON-POLYMER 4 0 . + +data_comp_SFL +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +SFL SC SC SC SC -1.00 -11.665 2.585 12.249 +SFL F1 F1 F F -1.00 -10.055 3.516 10.947 +SFL F2 F2 F F -1.00 -13.275 1.655 13.551 +SFL F3 F3 F F -1.00 -12.848 2.035 10.392 +SFL F4 F4 F F -1.00 -10.481 3.136 14.106 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +SFL SC F1 SING 2.27 0.2 2.27 0.2 +SFL SC F2 SING 2.27 0.2 2.27 0.2 +SFL SC F3 SING 2.27 0.2 2.27 0.2 +SFL SC F4 SING 2.27 0.2 2.27 0.2 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SFL acedrg 311 'dictionary generator' +SFL 'acedrg_database' 12 'data source' +SFL rdkit 2019.09.1 'Chemoinformatics tool' +SFL metalCoord 0.1.63 'metal coordination analysis' +SFL servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +SFL F2 SC F3 90.0 5.0 +SFL F2 SC F4 90.0 5.0 +SFL F2 SC F1 180.0 5.0 +SFL F3 SC F4 180.0 5.0 +SFL F3 SC F1 90.0 5.0 +SFL F4 SC F1 90.0 5.0 diff --git a/s/SFS.cif b/s/SFS.cif new file mode 100644 index 000000000..c26d6f59d --- /dev/null +++ b/s/SFS.cif @@ -0,0 +1,83 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +SFS SFS "Fe4-Se4 cluster" NON-POLYMER 4 0 . + +data_comp_SFS +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +SFS SE4 SE4 SE SE -2.00 -28.677 2.212 22.119 +SFS FE1 FE1 FE FE 0.00 -31.050 1.831 21.645 +SFS FE3 FE3 FE FE 0.00 -29.059 1.004 20.022 +SFS FE2 FE2 FE FE 0.00 -29.367 -0.115 22.458 +SFS SE3 SE3 SE SE -2.00 -31.783 -0.210 22.755 +SFS FE4 FE4 FE FE 0.00 -31.512 -1.010 20.282 +SFS SE2 SE2 SE SE -2.00 -31.342 1.392 19.266 +SFS SE1 SE1 SE SE -2.00 -28.932 -1.394 20.432 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +SFS SE4 FE1 SING 2.45 0.05 2.45 0.05 +SFS SE4 FE3 SING 2.45 0.05 2.45 0.05 +SFS SE4 FE2 SING 2.45 0.05 2.45 0.05 +SFS FE1 SE3 SING 2.45 0.05 2.45 0.05 +SFS FE1 SE2 SING 2.45 0.05 2.45 0.05 +SFS FE3 SE2 SING 2.45 0.05 2.45 0.05 +SFS FE3 SE1 SING 2.45 0.05 2.45 0.05 +SFS FE2 SE3 SING 2.45 0.05 2.45 0.05 +SFS FE2 SE1 SING 2.45 0.05 2.45 0.05 +SFS SE3 FE4 SING 2.51 0.1 2.51 0.1 +SFS FE4 SE2 SING 2.51 0.1 2.51 0.1 +SFS FE4 SE1 SING 2.51 0.1 2.51 0.1 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SFS acedrg 311 'dictionary generator' +SFS 'acedrg_database' 12 'data source' +SFS rdkit 2019.09.1 'Chemoinformatics tool' +SFS metalCoord 0.1.63 'metal coordination analysis' +SFS servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +SFS SE3 FE1 SE2 109.47 5.0 +SFS SE3 FE1 SE4 109.47 5.0 +SFS SE2 FE1 SE4 109.47 5.0 +SFS SE3 FE2 SE1 109.47 5.0 +SFS SE3 FE2 SE4 109.47 5.0 +SFS SE1 FE2 SE4 109.47 5.0 +SFS SE2 FE3 SE1 109.47 5.0 +SFS SE2 FE3 SE4 109.47 5.0 +SFS SE1 FE3 SE4 109.47 5.0 +SFS SE3 FE4 SE2 90.0 5.0 +SFS SE3 FE4 SE1 90.0 5.0 +SFS SE2 FE4 SE1 90.0 5.0 diff --git a/s/SI0.cif b/s/SI0.cif index 644bc3a84..90257330c 100644 --- a/s/SI0.cif +++ b/s/SI0.cif @@ -7,95 +7,95 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -SI0 SI0 '"[N-(2-{bis[2-(pyridin-2-yl-kappaN)e' NON-POLYMER 77 39 . +SI0 SI0 . NON-POLYMER 75 38 . data_comp_SI0 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SI0 O1 O O 0.000 14.209 29.402 -8.240 -SI0 C1 C C 0.000 15.505 29.364 -8.441 -SI0 N2 N NH1 0.000 16.012 29.164 -9.720 -SI0 H32 H H 0.000 15.450 29.078 -10.555 -SI0 N1 N NH1 0.000 16.508 29.547 -7.564 -SI0 H36 H H 0.000 16.371 29.758 -6.586 -SI0 C2 C CH1 0.000 17.802 29.407 -8.185 -SI0 H35 H H 0.000 18.411 30.315 -8.076 -SI0 C4 C CH1 0.000 17.475 29.096 -9.689 -SI0 H31 H H 0.000 17.890 29.892 -10.323 -SI0 C3 C CH2 0.000 18.537 28.153 -7.668 -SI0 H33 H H 0.000 18.337 28.002 -6.605 -SI0 H34 H H 0.000 19.614 28.248 -7.824 -SI0 S1 S S2 0.000 17.921 26.760 -8.594 -SI0 C5 C CH1 0.000 18.071 27.771 -10.097 -SI0 H30 H H 0.000 19.142 27.930 -10.288 -SI0 C6 C CH2 0.000 17.456 27.152 -11.363 -SI0 H28 H H 0.000 17.320 27.958 -12.087 -SI0 H29 H H 0.000 16.481 26.745 -11.086 -SI0 C7 C CH2 0.000 18.316 26.046 -11.984 -SI0 H26 H H 0.000 18.529 25.295 -11.220 -SI0 H27 H H 0.000 19.253 26.483 -12.334 -SI0 C8 C CH2 0.000 17.594 25.395 -13.148 -SI0 H24 H H 0.000 17.400 26.179 -13.882 -SI0 H25 H H 0.000 16.645 25.015 -12.763 -SI0 C9 C CH2 0.000 18.379 24.243 -13.817 -SI0 H22 H H 0.000 17.855 23.912 -14.716 -SI0 H23 H H 0.000 18.470 23.406 -13.122 -SI0 C10 C C 0.000 19.738 24.736 -14.185 -SI0 O2 O O 0.000 19.823 25.893 -14.902 -SI0 N3 N NH1 0.000 20.848 24.088 -13.952 -SI0 H21 H H 0.000 20.816 23.126 -13.646 -SI0 C11 C CH2 0.000 22.154 24.764 -14.137 -SI0 H19 H H 0.000 22.804 24.346 -13.365 -SI0 H20 H H 0.000 21.964 25.817 -13.919 -SI0 C12 C CH2 0.000 22.825 24.640 -15.484 -SI0 H17 H H 0.000 22.044 24.674 -16.247 -SI0 H18 H H 0.000 23.323 23.669 -15.517 -SI0 N4 N NT 0.000 23.818 25.717 -15.740 -SI0 C13 C CH2 0.000 24.760 25.414 -14.661 -SI0 H15 H H 0.000 24.824 24.326 -14.600 -SI0 H16 H H 0.000 24.317 25.803 -13.742 -SI0 C14 C CH2 0.000 26.178 26.007 -14.843 -SI0 H13 H H 0.000 26.717 26.152 -13.904 -SI0 H14 H H 0.000 26.195 26.935 -15.419 -SI0 C15 C CR6 0.000 26.826 24.926 -15.625 -SI0 C19 C CR16 0.000 28.019 24.274 -15.169 -SI0 H12 H H 0.000 28.485 24.605 -14.249 -SI0 C18 C CR16 0.000 28.594 23.219 -15.888 -SI0 H11 H H 0.000 29.501 22.734 -15.550 -SI0 C17 C CR16 0.000 27.944 22.818 -17.064 -SI0 H10 H H 0.000 28.361 22.005 -17.645 -SI0 C16 C CR16 0.000 26.748 23.451 -17.516 -SI0 H9 H H 0.000 26.284 23.084 -18.423 -SI0 N5 N NR6 0.000 26.127 24.551 -16.829 -SI0 CU1 CU CU 0.000 24.433 25.341 -17.661 -SI0 O5 O OH1 0.000 25.902 26.803 -19.235 -SI0 HO5 H H 0.000 25.547 27.464 -19.939 -SI0 O3 O O2 0.000 23.741 23.619 -18.217 -SI0 O4 O OH1 0.000 22.380 22.950 -18.374 -SI0 H37 H H 0.000 22.274 22.012 -18.691 -SI0 C20 C CH2 0.000 23.598 27.155 -15.692 -SI0 H7 H H 0.000 24.513 27.610 -16.077 -SI0 H8 H H 0.000 23.485 27.405 -14.635 -SI0 C21 C CH2 0.000 22.391 27.687 -16.477 -SI0 H5 H H 0.000 22.478 28.772 -16.390 -SI0 H6 H H 0.000 21.529 27.345 -15.900 -SI0 C22 C CR6 0.000 22.209 27.307 -17.935 -SI0 N6 N NR6 0.000 22.953 26.267 -18.562 -SI0 C26 C CR16 0.000 21.185 27.985 -18.643 -SI0 H4 H H 0.000 20.621 28.772 -18.158 -SI0 C25 C CR16 0.000 20.901 27.636 -19.976 -SI0 H3 H H 0.000 20.110 28.147 -20.511 -SI0 C24 C CR16 0.000 21.646 26.619 -20.619 -SI0 H2 H H 0.000 21.427 26.364 -21.649 -SI0 C23 C CR16 0.000 22.662 25.940 -19.938 -SI0 H1 H H 0.000 23.230 25.169 -20.443 +SI0 CU1 CU1 CU CU 3.00 24.555 25.560 -17.310 +SI0 N6 N6 N NRD6 1 22.994 26.354 -18.396 +SI0 C23 C23 C CR16 0 22.913 25.971 -19.683 +SI0 C24 C24 C CR16 0 22.015 26.488 -20.583 +SI0 C25 C25 C CR16 0 21.138 27.450 -20.153 +SI0 C26 C26 C CR16 0 21.190 27.863 -18.838 +SI0 C22 C22 C CR6 0 22.131 27.303 -17.974 +SI0 C21 C21 C CH2 0 22.179 27.755 -16.537 +SI0 C20 C20 C CH2 0 23.462 27.366 -15.793 +SI0 N4 N4 N N30 1 23.876 25.938 -15.537 +SI0 N5 N5 N NRD6 1 26.273 24.504 -16.920 +SI0 C16 C16 C CR16 0 26.709 23.425 -17.589 +SI0 C17 C17 C CR16 0 27.807 22.687 -17.214 +SI0 C18 C18 C CR16 0 28.504 23.070 -16.094 +SI0 C19 C19 C CR16 0 28.082 24.178 -15.387 +SI0 C15 C15 C CR6 0 26.964 24.885 -15.829 +SI0 C14 C14 C CH2 0 26.444 26.095 -15.104 +SI0 C13 C13 C CH2 0 25.032 25.843 -14.569 +SI0 C12 C12 C CH2 0 22.831 24.874 -15.314 +SI0 C11 C11 C CH2 0 22.052 24.914 -13.996 +SI0 N3 N3 N NH1 0 20.756 24.230 -14.029 +SI0 C10 C10 C C 0 19.600 24.769 -14.457 +SI0 O2 O2 O O 0 19.577 25.773 -15.185 +SI0 C9 C9 C CH2 0 18.311 24.188 -13.911 +SI0 C8 C8 C CH2 0 17.454 25.206 -13.149 +SI0 C7 C7 C CH2 0 18.018 25.751 -11.822 +SI0 C6 C6 C CH2 0 17.309 27.002 -11.287 +SI0 C5 C5 C CH1 0 17.961 27.708 -10.093 +SI0 C4 C4 C CH1 0 17.419 29.124 -9.680 +SI0 N2 N2 N NH1 0 15.980 29.277 -9.649 +SI0 S1 S1 S S2 0 17.820 26.750 -8.552 +SI0 C3 C3 C CH2 0 18.480 28.130 -7.628 +SI0 C2 C2 C CH1 0 17.807 29.378 -8.199 +SI0 N1 N1 N NH1 0 16.532 29.667 -7.580 +SI0 C1 C1 C CR5 0 15.494 29.582 -8.432 +SI0 O1 O1 O O 0 14.301 29.763 -8.147 +SI0 O3 O3 O OC -1 23.626 23.237 -17.931 +SI0 O4 O4 O OH1 0 22.284 23.168 -18.167 +SI0 O5 O5 O O -1 25.732 26.013 -18.776 +SI0 H1 H1 H H 0 23.512 25.309 -19.984 +SI0 H2 H2 H H 0 22.001 26.186 -21.476 +SI0 H3 H3 H H 0 20.507 27.824 -20.748 +SI0 H4 H4 H H 0 20.604 28.516 -18.526 +SI0 H5 H5 H H 0 21.406 27.386 -16.066 +SI0 H6 H6 H H 0 22.089 28.730 -16.515 +SI0 H7 H7 H H 0 23.412 27.814 -14.920 +SI0 H8 H8 H H 0 24.201 27.792 -16.278 +SI0 H9 H9 H H 0 26.235 23.160 -18.359 +SI0 H10 H10 H H 0 28.074 21.934 -17.714 +SI0 H11 H11 H H 0 29.261 22.583 -15.812 +SI0 H12 H12 H H 0 28.539 24.457 -14.626 +SI0 H13 H13 H H 0 26.436 26.858 -15.718 +SI0 H14 H14 H H 0 27.042 26.315 -14.360 +SI0 H15 H15 H H 0 25.034 24.943 -14.173 +SI0 H16 H16 H H 0 24.874 26.471 -13.830 +SI0 H17 H17 H H 0 23.268 23.997 -15.374 +SI0 H18 H18 H H 0 22.184 24.912 -16.049 +SI0 H19 H19 H H 0 21.904 25.846 -13.738 +SI0 H20 H20 H H 0 22.598 24.501 -13.295 +SI0 H21 H21 H H 0 20.756 23.393 -13.769 +SI0 H22 H22 H H 0 18.519 23.440 -13.311 +SI0 H23 H23 H H 0 17.786 23.832 -14.659 +SI0 H24 H24 H H 0 16.583 24.794 -12.958 +SI0 H25 H25 H H 0 17.282 25.968 -13.747 +SI0 H26 H26 H H 0 18.972 25.955 -11.944 +SI0 H27 H27 H H 0 17.959 25.041 -11.146 +SI0 H28 H28 H H 0 16.397 26.750 -11.032 +SI0 H29 H29 H H 0 17.235 27.650 -12.021 +SI0 H30 H30 H H 0 18.935 27.809 -10.299 +SI0 H31 H31 H H 0 17.813 29.820 -10.259 +SI0 H32 H32 H H 0 15.461 29.200 -10.335 +SI0 H33 H33 H H 0 19.463 28.184 -7.737 +SI0 H34 H34 H H 0 18.273 28.034 -6.665 +SI0 H35 H35 H H 0 18.406 30.160 -8.124 +SI0 H36 H36 H H 0 16.428 29.875 -6.749 +SI0 H37 H37 H H 0 21.891 22.771 -17.503 loop_ _chem_comp_tree.comp_id @@ -103,181 +103,261 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -SI0 O1 n/a C1 START -SI0 C1 O1 N1 . -SI0 N2 C1 H32 . -SI0 H32 N2 . . -SI0 N1 C1 C2 . -SI0 H36 N1 . . -SI0 C2 N1 C3 . -SI0 H35 C2 . . -SI0 C4 C2 H31 . -SI0 H31 C4 . . -SI0 C3 C2 S1 . -SI0 H33 C3 . . -SI0 H34 C3 . . -SI0 S1 C3 C5 . -SI0 C5 S1 C6 . -SI0 H30 C5 . . -SI0 C6 C5 C7 . -SI0 H28 C6 . . -SI0 H29 C6 . . -SI0 C7 C6 C8 . -SI0 H26 C7 . . -SI0 H27 C7 . . -SI0 C8 C7 C9 . -SI0 H24 C8 . . -SI0 H25 C8 . . -SI0 C9 C8 C10 . -SI0 H22 C9 . . -SI0 H23 C9 . . -SI0 C10 C9 N3 . -SI0 O2 C10 . . -SI0 N3 C10 C11 . -SI0 H21 N3 . . -SI0 C11 N3 C12 . -SI0 H19 C11 . . -SI0 H20 C11 . . -SI0 C12 C11 N4 . -SI0 H17 C12 . . -SI0 H18 C12 . . -SI0 N4 C12 C20 . -SI0 C13 N4 C14 . -SI0 H15 C13 . . -SI0 H16 C13 . . +SI0 O1 n/a C1 START +SI0 C1 O1 N1 . +SI0 N2 C1 H32 . +SI0 H32 N2 . . +SI0 N1 C1 C2 . +SI0 H36 N1 . . +SI0 C2 N1 C3 . +SI0 H35 C2 . . +SI0 C4 C2 H31 . +SI0 H31 C4 . . +SI0 C3 C2 S1 . +SI0 H33 C3 . . +SI0 H34 C3 . . +SI0 S1 C3 C5 . +SI0 C5 S1 C6 . +SI0 H30 C5 . . +SI0 C6 C5 C7 . +SI0 H28 C6 . . +SI0 H29 C6 . . +SI0 C7 C6 C8 . +SI0 H26 C7 . . +SI0 H27 C7 . . +SI0 C8 C7 C9 . +SI0 H24 C8 . . +SI0 H25 C8 . . +SI0 C9 C8 C10 . +SI0 H22 C9 . . +SI0 H23 C9 . . +SI0 C10 C9 N3 . +SI0 O2 C10 . . +SI0 N3 C10 C11 . +SI0 H21 N3 . . +SI0 C11 N3 C12 . +SI0 H19 C11 . . +SI0 H20 C11 . . +SI0 C12 C11 N4 . +SI0 H17 C12 . . +SI0 H18 C12 . . +SI0 N4 C12 C20 . +SI0 C13 N4 C14 . +SI0 H15 C13 . . +SI0 H16 C13 . . SI0 C14 C13 C15 . -SI0 H13 C14 . . -SI0 H14 C14 . . -SI0 C15 C14 N5 . +SI0 H13 C14 . . +SI0 H14 C14 . . +SI0 C15 C14 N5 . SI0 C19 C15 C18 . -SI0 H12 C19 . . +SI0 H12 C19 . . SI0 C18 C19 C17 . -SI0 H11 C18 . . +SI0 H11 C18 . . SI0 C17 C18 C16 . -SI0 H10 C17 . . -SI0 C16 C17 H9 . -SI0 H9 C16 . . -SI0 N5 C15 CU1 . -SI0 CU1 N5 O3 . -SI0 O5 CU1 HO5 . -SI0 HO5 O5 . . -SI0 O3 CU1 O4 . -SI0 O4 O3 H37 . -SI0 H37 O4 . . -SI0 C20 N4 C21 . -SI0 H7 C20 . . -SI0 H8 C20 . . +SI0 H10 C17 . . +SI0 C16 C17 H9 . +SI0 H9 C16 . . +SI0 N5 C15 CU1 . +SI0 CU1 N5 O3 . +SI0 O5 CU1 HO5 . +SI0 HO5 O5 . . +SI0 O3 CU1 O4 . +SI0 O4 O3 H37 . +SI0 H37 O4 . . +SI0 C20 N4 C21 . +SI0 H7 C20 . . +SI0 H8 C20 . . SI0 C21 C20 C22 . -SI0 H5 C21 . . -SI0 H6 C21 . . +SI0 H5 C21 . . +SI0 H6 C21 . . SI0 C22 C21 C26 . -SI0 N6 C22 . . +SI0 N6 C22 . . SI0 C26 C22 C25 . -SI0 H4 C26 . . +SI0 H4 C26 . . SI0 C25 C26 C24 . -SI0 H3 C25 . . +SI0 H3 C25 . . SI0 C24 C25 C23 . -SI0 H2 C24 . . -SI0 C23 C24 H1 . -SI0 H1 C23 . END -SI0 CU1 N6 . ADD -SI0 CU1 N4 . ADD -SI0 N6 C23 . ADD -SI0 N5 C16 . ADD -SI0 C5 C4 . ADD -SI0 C4 N2 . ADD +SI0 H2 C24 . . +SI0 C23 C24 H1 . +SI0 H1 C23 . END +SI0 CU1 N6 . ADD +SI0 CU1 N4 . ADD +SI0 N6 C23 . ADD +SI0 N5 C16 . ADD +SI0 C5 C4 . ADD +SI0 C4 N2 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SI0 N6 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +SI0 C23 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +SI0 C24 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +SI0 C25 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +SI0 C26 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +SI0 C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>} +SI0 C21 C(C[6a]C[6a]N[6a])(CHHN)(H)2 +SI0 C20 C(CC[6a]HH)(NCC)(H)2 +SI0 N4 N(CCHH)3 +SI0 N5 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +SI0 C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +SI0 C17 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +SI0 C18 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +SI0 C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +SI0 C15 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>} +SI0 C14 C(C[6a]C[6a]N[6a])(CHHN)(H)2 +SI0 C13 C(CC[6a]HH)(NCC)(H)2 +SI0 C12 C(CHHN)(NCC)(H)2 +SI0 C11 C(CHHN)(NCH)(H)2 +SI0 N3 N(CCHH)(CCO)(H) +SI0 C10 C(CCHH)(NCH)(O) +SI0 O2 O(CCN) +SI0 C9 C(CCHH)(CNO)(H)2 +SI0 C8 C(CCHH)2(H)2 +SI0 C7 C(CC[5]HH)(CCHH)(H)2 +SI0 C6 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +SI0 C5 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +SI0 C4 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +SI0 N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +SI0 S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +SI0 C3 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +SI0 C2 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +SI0 N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +SI0 C1 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +SI0 O1 O(C[5]N[5]2) +SI0 O3 O(OH) +SI0 O4 O(H)(O) +SI0 O5 O +SI0 H1 H(C[6a]C[6a]N[6a]) +SI0 H2 H(C[6a]C[6a]2) +SI0 H3 H(C[6a]C[6a]2) +SI0 H4 H(C[6a]C[6a]2) +SI0 H5 H(CC[6a]CH) +SI0 H6 H(CC[6a]CH) +SI0 H7 H(CCHN) +SI0 H8 H(CCHN) +SI0 H9 H(C[6a]C[6a]N[6a]) +SI0 H10 H(C[6a]C[6a]2) +SI0 H11 H(C[6a]C[6a]2) +SI0 H12 H(C[6a]C[6a]2) +SI0 H13 H(CC[6a]CH) +SI0 H14 H(CC[6a]CH) +SI0 H15 H(CCHN) +SI0 H16 H(CCHN) +SI0 H17 H(CCHN) +SI0 H18 H(CCHN) +SI0 H19 H(CCHN) +SI0 H20 H(CCHN) +SI0 H21 H(NCC) +SI0 H22 H(CCCH) +SI0 H23 H(CCCH) +SI0 H24 H(CCCH) +SI0 H25 H(CCCH) +SI0 H26 H(CCCH) +SI0 H27 H(CCCH) +SI0 H28 H(CC[5]CH) +SI0 H29 H(CC[5]CH) +SI0 H30 H(C[5]C[5,5]S[5]C) +SI0 H31 H(C[5,5]C[5,5]C[5]N[5]) +SI0 H32 H(N[5]C[5,5]C[5]) +SI0 H33 H(C[5]C[5,5]S[5]H) +SI0 H34 H(C[5]C[5,5]S[5]H) +SI0 H35 H(C[5,5]C[5,5]C[5]N[5]) +SI0 H36 H(N[5]C[5,5]C[5]) +SI0 H37 H(OO) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SI0 C24 C25 double 1.390 0.020 1.390 0.020 -SI0 C23 C24 single 1.390 0.020 1.390 0.020 -SI0 C25 C26 single 1.390 0.020 1.390 0.020 -SI0 N6 C23 double 1.337 0.020 1.337 0.020 -SI0 C26 C22 double 1.390 0.020 1.390 0.020 -SI0 N6 C22 single 1.410 0.020 1.410 0.020 -SI0 CU1 N6 single 2.075 0.020 2.075 0.020 -SI0 O4 O3 single 1.369 0.020 1.369 0.020 -SI0 O3 CU1 single 2.010 0.020 2.010 0.020 -SI0 C22 C21 single 1.511 0.020 1.511 0.020 -SI0 CU1 N5 single 2.075 0.020 2.075 0.020 -SI0 CU1 N4 single 2.085 0.020 2.085 0.020 -SI0 C16 C17 double 1.390 0.020 1.390 0.020 -SI0 N5 C16 single 1.337 0.020 1.337 0.020 -SI0 C17 C18 single 1.390 0.020 1.390 0.020 -SI0 N5 C15 double 1.337 0.020 1.337 0.020 -SI0 C21 C20 single 1.524 0.020 1.524 0.020 -SI0 C18 C19 double 1.390 0.020 1.390 0.020 -SI0 C20 N4 single 1.469 0.020 1.469 0.020 -SI0 N4 C12 single 1.469 0.020 1.469 0.020 -SI0 C13 N4 single 1.469 0.020 1.469 0.020 -SI0 C19 C15 single 1.390 0.020 1.390 0.020 -SI0 C15 C14 single 1.511 0.020 1.511 0.020 -SI0 C12 C11 single 1.524 0.020 1.524 0.020 -SI0 O2 C10 double 1.220 0.020 1.220 0.020 -SI0 C14 C13 single 1.524 0.020 1.524 0.020 -SI0 N3 C10 single 1.330 0.020 1.330 0.020 -SI0 C10 C9 single 1.510 0.020 1.510 0.020 -SI0 C11 N3 single 1.450 0.020 1.450 0.020 -SI0 C9 C8 single 1.524 0.020 1.524 0.020 -SI0 C8 C7 single 1.524 0.020 1.524 0.020 -SI0 C7 C6 single 1.524 0.020 1.524 0.020 -SI0 C6 C5 single 1.524 0.020 1.524 0.020 -SI0 C5 C4 single 1.524 0.020 1.524 0.020 -SI0 C5 S1 single 1.765 0.020 1.765 0.020 -SI0 C4 N2 single 1.450 0.020 1.450 0.020 -SI0 N2 C1 single 1.330 0.020 1.330 0.020 -SI0 C4 C2 single 1.524 0.020 1.524 0.020 -SI0 S1 C3 single 1.762 0.020 1.762 0.020 -SI0 C1 O1 double 1.220 0.020 1.220 0.020 -SI0 N1 C1 single 1.330 0.020 1.330 0.020 -SI0 C3 C2 single 1.524 0.020 1.524 0.020 -SI0 C2 N1 single 1.450 0.020 1.450 0.020 -SI0 O5 CU1 single 2.109 0.020 2.109 0.020 -SI0 H1 C23 single 1.082 0.013 0.975 0.010 -SI0 H2 C24 single 1.082 0.013 0.975 0.010 -SI0 H3 C25 single 1.082 0.013 0.975 0.010 -SI0 H4 C26 single 1.082 0.013 0.975 0.010 -SI0 H5 C21 single 1.089 0.010 0.989 0.005 -SI0 H6 C21 single 1.089 0.010 0.989 0.005 -SI0 H7 C20 single 1.089 0.010 0.989 0.005 -SI0 H8 C20 single 1.089 0.010 0.989 0.005 -SI0 H9 C16 single 1.082 0.013 0.975 0.010 -SI0 H10 C17 single 1.082 0.013 0.975 0.010 -SI0 H11 C18 single 1.082 0.013 0.975 0.010 -SI0 H12 C19 single 1.082 0.013 0.975 0.010 -SI0 H13 C14 single 1.089 0.010 0.989 0.005 -SI0 H14 C14 single 1.089 0.010 0.989 0.005 -SI0 H15 C13 single 1.089 0.010 0.989 0.005 -SI0 H16 C13 single 1.089 0.010 0.989 0.005 -SI0 H17 C12 single 1.089 0.010 0.989 0.005 -SI0 H18 C12 single 1.089 0.010 0.989 0.005 -SI0 H19 C11 single 1.089 0.010 0.989 0.005 -SI0 H20 C11 single 1.089 0.010 0.989 0.005 -SI0 H21 N3 single 1.016 0.010 0.899 0.007 -SI0 H22 C9 single 1.089 0.010 0.989 0.005 -SI0 H23 C9 single 1.089 0.010 0.989 0.005 -SI0 H24 C8 single 1.089 0.010 0.989 0.005 -SI0 H25 C8 single 1.089 0.010 0.989 0.005 -SI0 H26 C7 single 1.089 0.010 0.989 0.005 -SI0 H27 C7 single 1.089 0.010 0.989 0.005 -SI0 H28 C6 single 1.089 0.010 0.989 0.005 -SI0 H29 C6 single 1.089 0.010 0.989 0.005 -SI0 H30 C5 single 1.089 0.010 0.989 0.005 -SI0 H31 C4 single 1.089 0.010 0.989 0.005 -SI0 H32 N2 single 1.016 0.010 0.899 0.007 -SI0 H33 C3 single 1.089 0.010 0.989 0.005 -SI0 H34 C3 single 1.089 0.010 0.989 0.005 -SI0 H35 C2 single 1.089 0.010 0.989 0.005 -SI0 H36 N1 single 1.016 0.010 0.899 0.007 -SI0 H37 O4 single 0.970 0.012 0.839 0.014 -SI0 HO5 O5 single 0.970 0.012 0.839 0.014 +SI0 N6 CU1 SINGLE n 2.0 0.04 2.0 0.04 +SI0 O3 CU1 SINGLE n 2.32 0.13 2.32 0.13 +SI0 CU1 N5 SINGLE n 2.0 0.04 2.0 0.04 +SI0 CU1 N4 SINGLE n 1.93 0.01 1.93 0.01 +SI0 CU1 O5 SINGLE n 1.93 0.02 1.93 0.02 +SI0 C24 C25 DOUBLE y 1.373 0.0137 1.373 0.0137 +SI0 C23 C24 SINGLE y 1.373 0.0197 1.373 0.0197 +SI0 C25 C26 SINGLE y 1.381 0.0133 1.381 0.0133 +SI0 N6 C23 DOUBLE y 1.342 0.0111 1.342 0.0111 +SI0 C26 C22 DOUBLE y 1.394 0.0100 1.394 0.0100 +SI0 N6 C22 SINGLE y 1.347 0.0100 1.347 0.0100 +SI0 O3 O4 SINGLE n 1.362 0.0200 1.362 0.0200 +SI0 C22 C21 SINGLE n 1.503 0.0100 1.503 0.0100 +SI0 C16 C17 SINGLE y 1.373 0.0197 1.373 0.0197 +SI0 N5 C16 DOUBLE y 1.342 0.0111 1.342 0.0111 +SI0 C17 C18 DOUBLE y 1.373 0.0137 1.373 0.0137 +SI0 N5 C15 SINGLE y 1.347 0.0100 1.347 0.0100 +SI0 C21 C20 SINGLE n 1.528 0.0100 1.528 0.0100 +SI0 C18 C19 SINGLE y 1.381 0.0133 1.381 0.0133 +SI0 C20 N4 SINGLE n 1.469 0.0150 1.469 0.0150 +SI0 N4 C12 SINGLE n 1.469 0.0152 1.469 0.0152 +SI0 N4 C13 SINGLE n 1.469 0.0150 1.469 0.0150 +SI0 C19 C15 DOUBLE y 1.394 0.0100 1.394 0.0100 +SI0 C15 C14 SINGLE n 1.503 0.0100 1.503 0.0100 +SI0 C12 C11 SINGLE n 1.519 0.0138 1.519 0.0138 +SI0 C10 O2 DOUBLE n 1.234 0.0183 1.234 0.0183 +SI0 C14 C13 SINGLE n 1.528 0.0100 1.528 0.0100 +SI0 N3 C10 SINGLE n 1.338 0.0100 1.338 0.0100 +SI0 C10 C9 SINGLE n 1.510 0.0100 1.510 0.0100 +SI0 C11 N3 SINGLE n 1.457 0.0174 1.457 0.0174 +SI0 C9 C8 SINGLE n 1.517 0.0200 1.517 0.0200 +SI0 C8 C7 SINGLE n 1.521 0.0200 1.521 0.0200 +SI0 C7 C6 SINGLE n 1.530 0.0100 1.530 0.0100 +SI0 C6 C5 SINGLE n 1.519 0.0178 1.519 0.0178 +SI0 C5 C4 SINGLE n 1.556 0.0200 1.556 0.0200 +SI0 C5 S1 SINGLE n 1.818 0.0148 1.818 0.0148 +SI0 C4 N2 SINGLE n 1.446 0.0100 1.446 0.0100 +SI0 N2 C1 SINGLE n 1.346 0.0100 1.346 0.0100 +SI0 C4 C2 SINGLE n 1.547 0.0194 1.547 0.0194 +SI0 S1 C3 SINGLE n 1.787 0.0200 1.787 0.0200 +SI0 C1 O1 DOUBLE n 1.240 0.0100 1.240 0.0100 +SI0 N1 C1 SINGLE n 1.346 0.0100 1.346 0.0100 +SI0 C3 C2 SINGLE n 1.529 0.0100 1.529 0.0100 +SI0 C2 N1 SINGLE n 1.447 0.0100 1.447 0.0100 +SI0 C23 H1 SINGLE n 1.085 0.0150 0.943 0.0157 +SI0 C24 H2 SINGLE n 1.085 0.0150 0.943 0.0187 +SI0 C25 H3 SINGLE n 1.085 0.0150 0.944 0.0160 +SI0 C26 H4 SINGLE n 1.085 0.0150 0.931 0.0200 +SI0 C21 H5 SINGLE n 1.092 0.0100 0.979 0.0139 +SI0 C21 H6 SINGLE n 1.092 0.0100 0.979 0.0139 +SI0 C20 H7 SINGLE n 1.092 0.0100 0.981 0.0155 +SI0 C20 H8 SINGLE n 1.092 0.0100 0.981 0.0155 +SI0 C16 H9 SINGLE n 1.085 0.0150 0.943 0.0157 +SI0 C17 H10 SINGLE n 1.085 0.0150 0.943 0.0187 +SI0 C18 H11 SINGLE n 1.085 0.0150 0.944 0.0160 +SI0 C19 H12 SINGLE n 1.085 0.0150 0.931 0.0200 +SI0 C14 H13 SINGLE n 1.092 0.0100 0.979 0.0139 +SI0 C14 H14 SINGLE n 1.092 0.0100 0.979 0.0139 +SI0 C13 H15 SINGLE n 1.092 0.0100 0.981 0.0155 +SI0 C13 H16 SINGLE n 1.092 0.0100 0.981 0.0155 +SI0 C12 H17 SINGLE n 1.092 0.0100 0.981 0.0155 +SI0 C12 H18 SINGLE n 1.092 0.0100 0.981 0.0155 +SI0 C11 H19 SINGLE n 1.092 0.0100 0.979 0.0175 +SI0 C11 H20 SINGLE n 1.092 0.0100 0.979 0.0175 +SI0 N3 H21 SINGLE n 1.013 0.0120 0.874 0.0200 +SI0 C9 H22 SINGLE n 1.092 0.0100 0.981 0.0172 +SI0 C9 H23 SINGLE n 1.092 0.0100 0.981 0.0172 +SI0 C8 H24 SINGLE n 1.092 0.0100 0.982 0.0161 +SI0 C8 H25 SINGLE n 1.092 0.0100 0.982 0.0161 +SI0 C7 H26 SINGLE n 1.092 0.0100 0.982 0.0163 +SI0 C7 H27 SINGLE n 1.092 0.0100 0.982 0.0163 +SI0 C6 H28 SINGLE n 1.092 0.0100 0.980 0.0163 +SI0 C6 H29 SINGLE n 1.092 0.0100 0.980 0.0163 +SI0 C5 H30 SINGLE n 1.092 0.0100 1.000 0.0100 +SI0 C4 H31 SINGLE n 1.092 0.0100 0.987 0.0184 +SI0 N2 H32 SINGLE n 1.013 0.0120 0.863 0.0172 +SI0 C3 H33 SINGLE n 1.092 0.0100 0.990 0.0100 +SI0 C3 H34 SINGLE n 1.092 0.0100 0.990 0.0100 +SI0 C2 H35 SINGLE n 1.092 0.0100 0.987 0.0184 +SI0 N1 H36 SINGLE n 1.013 0.0120 0.863 0.0172 +SI0 O4 H37 SINGLE n 0.966 0.0059 0.868 0.0200 loop_ _chem_comp_angle.comp_id @@ -286,161 +366,160 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SI0 O1 C1 N2 123.000 3.000 -SI0 O1 C1 N1 123.000 3.000 -SI0 N2 C1 N1 120.000 3.000 -SI0 C1 N2 H32 120.000 3.000 -SI0 C1 N2 C4 121.500 3.000 -SI0 H32 N2 C4 118.500 3.000 -SI0 C1 N1 H36 120.000 3.000 -SI0 C1 N1 C2 121.500 3.000 -SI0 H36 N1 C2 118.500 3.000 -SI0 N1 C2 H35 108.550 3.000 -SI0 N1 C2 C4 110.000 3.000 -SI0 N1 C2 C3 110.000 3.000 -SI0 H35 C2 C4 108.340 3.000 -SI0 H35 C2 C3 108.340 3.000 -SI0 C4 C2 C3 111.000 3.000 -SI0 C2 C4 H31 108.340 3.000 -SI0 C2 C4 C5 111.000 3.000 -SI0 C2 C4 N2 110.000 3.000 -SI0 C5 C4 N2 110.000 3.000 -SI0 H31 C4 C5 108.340 3.000 -SI0 H31 C4 N2 108.550 3.000 -SI0 C2 C3 H33 109.470 3.000 -SI0 C2 C3 H34 109.470 3.000 -SI0 C2 C3 S1 109.500 3.000 -SI0 H33 C3 H34 107.900 3.000 -SI0 H33 C3 S1 109.500 3.000 -SI0 H34 C3 S1 109.500 3.000 -SI0 C3 S1 C5 88.073 3.000 -SI0 S1 C5 H30 109.500 3.000 -SI0 S1 C5 C6 109.500 3.000 -SI0 S1 C5 C4 109.500 3.000 -SI0 H30 C5 C6 108.340 3.000 -SI0 H30 C5 C4 108.340 3.000 -SI0 C6 C5 C4 111.000 3.000 -SI0 C5 C6 H28 109.470 3.000 -SI0 C5 C6 H29 109.470 3.000 -SI0 C5 C6 C7 111.000 3.000 -SI0 H28 C6 H29 107.900 3.000 -SI0 H28 C6 C7 109.470 3.000 -SI0 H29 C6 C7 109.470 3.000 -SI0 C6 C7 H26 109.470 3.000 -SI0 C6 C7 H27 109.470 3.000 -SI0 C6 C7 C8 111.000 3.000 -SI0 H26 C7 H27 107.900 3.000 -SI0 H26 C7 C8 109.470 3.000 -SI0 H27 C7 C8 109.470 3.000 -SI0 C7 C8 H24 109.470 3.000 -SI0 C7 C8 H25 109.470 3.000 -SI0 C7 C8 C9 111.000 3.000 -SI0 H24 C8 H25 107.900 3.000 -SI0 H24 C8 C9 109.470 3.000 -SI0 H25 C8 C9 109.470 3.000 -SI0 C8 C9 H22 109.470 3.000 -SI0 C8 C9 H23 109.470 3.000 -SI0 C8 C9 C10 109.470 3.000 -SI0 H22 C9 H23 107.900 3.000 -SI0 H22 C9 C10 109.470 3.000 -SI0 H23 C9 C10 109.470 3.000 -SI0 C9 C10 O2 120.500 3.000 -SI0 C9 C10 N3 116.500 3.000 -SI0 O2 C10 N3 123.000 3.000 -SI0 C10 N3 H21 120.000 3.000 -SI0 C10 N3 C11 121.500 3.000 -SI0 H21 N3 C11 118.500 3.000 -SI0 N3 C11 H19 109.470 3.000 -SI0 N3 C11 H20 109.470 3.000 -SI0 N3 C11 C12 112.000 3.000 -SI0 H19 C11 H20 107.900 3.000 -SI0 H19 C11 C12 109.470 3.000 -SI0 H20 C11 C12 109.470 3.000 -SI0 C11 C12 H17 109.470 3.000 -SI0 C11 C12 H18 109.470 3.000 -SI0 C11 C12 N4 109.470 3.000 -SI0 H17 C12 H18 107.900 3.000 -SI0 H17 C12 N4 109.470 3.000 -SI0 H18 C12 N4 109.470 3.000 -SI0 C12 N4 C13 109.470 3.000 -SI0 C12 N4 C20 109.470 3.000 -SI0 C12 N4 CU1 109.500 3.000 -SI0 C13 N4 C20 109.470 3.000 -SI0 C13 N4 CU1 109.500 3.000 -SI0 C20 N4 CU1 109.500 3.000 -SI0 N4 C13 H15 109.470 3.000 -SI0 N4 C13 H16 109.470 3.000 -SI0 N4 C13 C14 109.470 3.000 -SI0 H15 C13 H16 107.900 3.000 -SI0 H15 C13 C14 109.470 3.000 -SI0 H16 C13 C14 109.470 3.000 -SI0 C13 C14 H13 109.470 3.000 -SI0 C13 C14 H14 109.470 3.000 -SI0 C13 C14 C15 109.470 3.000 -SI0 H13 C14 H14 107.900 3.000 -SI0 H13 C14 C15 109.470 3.000 -SI0 H14 C14 C15 109.470 3.000 -SI0 C14 C15 C19 120.000 3.000 -SI0 C14 C15 N5 120.000 3.000 -SI0 C19 C15 N5 120.000 3.000 -SI0 C15 C19 H12 120.000 3.000 -SI0 C15 C19 C18 120.000 3.000 -SI0 H12 C19 C18 120.000 3.000 -SI0 C19 C18 H11 120.000 3.000 -SI0 C19 C18 C17 120.000 3.000 -SI0 H11 C18 C17 120.000 3.000 -SI0 C18 C17 H10 120.000 3.000 -SI0 C18 C17 C16 120.000 3.000 -SI0 H10 C17 C16 120.000 3.000 -SI0 C17 C16 H9 120.000 3.000 -SI0 C17 C16 N5 120.000 3.000 -SI0 H9 C16 N5 120.000 3.000 -SI0 C15 N5 CU1 120.000 3.000 -SI0 C15 N5 C16 120.000 3.000 -SI0 CU1 N5 C16 120.000 3.000 -SI0 N5 CU1 O5 90.000 3.000 -SI0 N5 CU1 O3 90.000 3.000 -SI0 N5 CU1 N6 180.000 3.000 -SI0 N5 CU1 N4 90.000 3.000 -SI0 O5 CU1 O3 90.000 3.000 -SI0 N6 CU1 N4 90.000 3.000 -SI0 O5 CU1 N6 90.000 3.000 -SI0 O3 CU1 N6 90.000 3.000 -SI0 O5 CU1 N4 90.000 3.000 -SI0 O3 CU1 N4 90.000 3.000 -SI0 CU1 O5 HO5 120.000 3.000 -SI0 CU1 O3 O4 120.000 3.000 -SI0 O3 O4 H37 120.000 3.000 -SI0 N4 C20 H7 109.470 3.000 -SI0 N4 C20 H8 109.470 3.000 -SI0 N4 C20 C21 109.470 3.000 -SI0 H7 C20 H8 107.900 3.000 -SI0 H7 C20 C21 109.470 3.000 -SI0 H8 C20 C21 109.470 3.000 -SI0 C20 C21 H5 109.470 3.000 -SI0 C20 C21 H6 109.470 3.000 -SI0 C20 C21 C22 109.470 3.000 -SI0 H5 C21 H6 107.900 3.000 -SI0 H5 C21 C22 109.470 3.000 -SI0 H6 C21 C22 109.470 3.000 -SI0 C21 C22 N6 120.000 3.000 -SI0 C21 C22 C26 120.000 3.000 -SI0 N6 C22 C26 120.000 3.000 -SI0 C22 N6 CU1 120.000 3.000 -SI0 C22 N6 C23 120.000 3.000 -SI0 CU1 N6 C23 120.000 3.000 -SI0 C22 C26 H4 120.000 3.000 -SI0 C22 C26 C25 120.000 3.000 -SI0 H4 C26 C25 120.000 3.000 -SI0 C26 C25 H3 120.000 3.000 -SI0 C26 C25 C24 120.000 3.000 -SI0 H3 C25 C24 120.000 3.000 -SI0 C25 C24 H2 120.000 3.000 -SI0 C25 C24 C23 120.000 3.000 -SI0 H2 C24 C23 120.000 3.000 -SI0 C24 C23 H1 120.000 3.000 -SI0 C24 C23 N6 120.000 3.000 -SI0 H1 C23 N6 120.000 3.000 +SI0 CU1 N6 C23 121.0210 5.0 +SI0 CU1 N6 C22 121.0210 5.0 +SI0 CU1 O3 O4 109.47 5.0 +SI0 CU1 N5 C16 121.0210 5.0 +SI0 CU1 N5 C15 121.0210 5.0 +SI0 CU1 N4 C20 109.47 5.0 +SI0 CU1 N4 C12 109.47 5.0 +SI0 CU1 N4 C13 109.47 5.0 +SI0 C23 N6 C22 117.958 1.50 +SI0 C24 C23 N6 123.607 1.50 +SI0 C24 C23 H1 118.470 1.50 +SI0 N6 C23 H1 117.931 1.50 +SI0 C25 C24 C23 118.416 1.50 +SI0 C25 C24 H2 120.859 1.50 +SI0 C23 C24 H2 120.724 1.50 +SI0 C24 C25 C26 119.034 1.50 +SI0 C24 C25 H3 120.498 1.50 +SI0 C26 C25 H3 120.467 1.50 +SI0 C25 C26 C22 119.320 1.50 +SI0 C25 C26 H4 120.564 1.50 +SI0 C22 C26 H4 120.117 1.50 +SI0 C26 C22 N6 121.656 1.50 +SI0 C26 C22 C21 121.629 1.89 +SI0 N6 C22 C21 116.715 1.50 +SI0 C22 C21 C20 111.100 1.50 +SI0 C22 C21 H5 109.126 1.50 +SI0 C22 C21 H6 109.126 1.50 +SI0 C20 C21 H5 109.564 1.50 +SI0 C20 C21 H6 109.564 1.50 +SI0 H5 C21 H6 107.895 1.50 +SI0 C21 C20 N4 114.325 3.00 +SI0 C21 C20 H7 108.636 1.50 +SI0 C21 C20 H8 108.636 1.50 +SI0 N4 C20 H7 108.350 1.50 +SI0 N4 C20 H8 108.350 1.50 +SI0 H7 C20 H8 107.729 1.50 +SI0 C20 N4 C12 112.624 3.00 +SI0 C20 N4 C13 112.624 3.00 +SI0 C12 N4 C13 112.624 3.00 +SI0 C16 N5 C15 117.958 1.50 +SI0 C17 C16 N5 123.607 1.50 +SI0 C17 C16 H9 118.470 1.50 +SI0 N5 C16 H9 117.931 1.50 +SI0 C16 C17 C18 118.416 1.50 +SI0 C16 C17 H10 120.724 1.50 +SI0 C18 C17 H10 120.859 1.50 +SI0 C17 C18 C19 119.034 1.50 +SI0 C17 C18 H11 120.498 1.50 +SI0 C19 C18 H11 120.467 1.50 +SI0 C18 C19 C15 119.320 1.50 +SI0 C18 C19 H12 120.564 1.50 +SI0 C15 C19 H12 120.117 1.50 +SI0 N5 C15 C19 121.656 1.50 +SI0 N5 C15 C14 116.715 1.50 +SI0 C19 C15 C14 121.629 1.89 +SI0 C15 C14 C13 111.100 1.50 +SI0 C15 C14 H13 109.126 1.50 +SI0 C15 C14 H14 109.126 1.50 +SI0 C13 C14 H13 109.564 1.50 +SI0 C13 C14 H14 109.564 1.50 +SI0 H13 C14 H14 107.895 1.50 +SI0 N4 C13 C14 114.325 3.00 +SI0 N4 C13 H15 108.350 1.50 +SI0 N4 C13 H16 108.350 1.50 +SI0 C14 C13 H15 108.636 1.50 +SI0 C14 C13 H16 108.636 1.50 +SI0 H15 C13 H16 107.729 1.50 +SI0 N4 C12 C11 112.766 3.00 +SI0 N4 C12 H17 109.141 1.50 +SI0 N4 C12 H18 109.141 1.50 +SI0 C11 C12 H17 108.988 1.50 +SI0 C11 C12 H18 108.988 1.50 +SI0 H17 C12 H18 107.919 1.50 +SI0 C12 C11 N3 110.875 3.00 +SI0 C12 C11 H19 109.465 1.50 +SI0 C12 C11 H20 109.465 1.50 +SI0 N3 C11 H19 109.159 1.50 +SI0 N3 C11 H20 109.159 1.50 +SI0 H19 C11 H20 107.969 1.50 +SI0 C10 N3 C11 123.124 2.41 +SI0 C10 N3 H21 117.928 3.00 +SI0 C11 N3 H21 118.948 2.54 +SI0 O2 C10 N3 121.672 1.50 +SI0 O2 C10 C9 121.605 1.50 +SI0 N3 C10 C9 116.724 2.00 +SI0 C10 C9 C8 112.779 1.69 +SI0 C10 C9 H22 108.933 1.50 +SI0 C10 C9 H23 108.933 1.50 +SI0 C8 C9 H22 108.951 1.50 +SI0 C8 C9 H23 108.951 1.50 +SI0 H22 C9 H23 107.827 1.56 +SI0 C9 C8 C7 113.986 3.00 +SI0 C9 C8 H24 108.843 1.50 +SI0 C9 C8 H25 108.843 1.50 +SI0 C7 C8 H24 108.606 1.80 +SI0 C7 C8 H25 108.606 1.80 +SI0 H24 C8 H25 107.566 1.82 +SI0 C8 C7 C6 112.579 3.00 +SI0 C8 C7 H26 108.661 1.50 +SI0 C8 C7 H27 108.661 1.50 +SI0 C6 C7 H26 109.093 1.50 +SI0 C6 C7 H27 109.093 1.50 +SI0 H26 C7 H27 107.572 1.94 +SI0 C7 C6 C5 114.367 3.00 +SI0 C7 C6 H28 108.645 1.50 +SI0 C7 C6 H29 108.645 1.50 +SI0 C5 C6 H28 108.636 1.50 +SI0 C5 C6 H29 108.636 1.50 +SI0 H28 C6 H29 107.591 1.50 +SI0 C6 C5 C4 115.638 3.00 +SI0 C6 C5 S1 112.468 3.00 +SI0 C6 C5 H30 107.958 1.50 +SI0 C4 C5 S1 104.439 3.00 +SI0 C4 C5 H30 108.008 1.50 +SI0 S1 C5 H30 107.905 1.50 +SI0 C5 C4 N2 114.000 3.00 +SI0 C5 C4 C2 108.461 1.50 +SI0 C5 C4 H31 110.742 1.50 +SI0 N2 C4 C2 102.833 1.50 +SI0 N2 C4 H31 110.185 1.50 +SI0 C2 C4 H31 110.728 1.50 +SI0 C4 N2 C1 113.758 1.58 +SI0 C4 N2 H32 124.258 3.00 +SI0 C1 N2 H32 121.984 3.00 +SI0 C5 S1 C3 89.912 3.00 +SI0 S1 C3 C2 106.405 3.00 +SI0 S1 C3 H33 110.460 1.50 +SI0 S1 C3 H34 110.460 1.50 +SI0 C2 C3 H33 110.391 1.50 +SI0 C2 C3 H34 110.391 1.50 +SI0 H33 C3 H34 108.555 1.50 +SI0 C4 C2 C3 108.476 3.00 +SI0 C4 C2 N1 102.833 1.50 +SI0 C4 C2 H35 110.728 1.50 +SI0 C3 C2 N1 114.000 3.00 +SI0 C3 C2 H35 110.608 1.50 +SI0 N1 C2 H35 110.185 1.50 +SI0 C1 N1 C2 113.758 1.58 +SI0 C1 N1 H36 121.984 3.00 +SI0 C2 N1 H36 124.258 3.00 +SI0 N2 C1 O1 125.896 1.55 +SI0 N2 C1 N1 108.208 1.50 +SI0 O1 C1 N1 125.896 1.55 +SI0 O3 O4 H37 109.712 3.00 +SI0 N4 CU1 N5 86.83 7.13 +SI0 N4 CU1 O3 95.69 7.52 +SI0 N4 CU1 N6 86.83 7.13 +SI0 N4 CU1 O5 168.4 6.98 +SI0 N5 CU1 O3 94.42 6.34 +SI0 N5 CU1 N6 166.06 6.99 +SI0 N5 CU1 O5 92.63 5.99 +SI0 O3 CU1 N6 94.42 6.34 +SI0 O3 CU1 O5 93.57 7.2 +SI0 N6 CU1 O5 92.63 5.99 loop_ _chem_comp_tor.comp_id @@ -452,48 +531,42 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -SI0 var_1 O1 C1 N2 C4 180.000 20.000 2 -SI0 var_2 O1 C1 N1 C2 180.000 20.000 2 -SI0 var_3 C1 N1 C2 C3 0.000 20.000 3 -SI0 var_4 N1 C2 C4 C5 180.000 20.000 3 -SI0 var_5 C2 C4 N2 C1 0.000 20.000 3 -SI0 var_6 N1 C2 C3 S1 180.000 20.000 3 -SI0 var_7 C2 C3 S1 C5 44.572 20.000 3 -SI0 var_8 C3 S1 C5 C6 -171.322 20.000 3 -SI0 var_9 S1 C5 C4 C2 180.000 20.000 3 -SI0 var_10 S1 C5 C6 C7 180.000 20.000 3 -SI0 var_11 C5 C6 C7 C8 180.000 20.000 3 -SI0 var_12 C6 C7 C8 C9 180.000 20.000 3 -SI0 var_13 C7 C8 C9 C10 180.000 20.000 3 -SI0 var_14 C8 C9 C10 N3 180.000 20.000 3 -SI0 var_15 C9 C10 N3 C11 180.000 20.000 2 -SI0 var_16 C10 N3 C11 C12 0.000 20.000 3 -SI0 var_17 N3 C11 C12 N4 180.000 20.000 3 -SI0 var_18 C11 C12 N4 C20 -55.298 20.000 3 -SI0 var_19 C12 N4 C13 C14 160.663 20.000 3 -SI0 var_20 N4 C13 C14 C15 180.000 20.000 3 -SI0 var_21 C13 C14 C15 N5 0.000 20.000 2 -SI0 CONST_1 C14 C15 C19 C18 0.000 0.000 0 -SI0 CONST_2 C15 C19 C18 C17 0.000 0.000 0 -SI0 CONST_3 C19 C18 C17 C16 0.000 0.000 0 -SI0 CONST_4 C18 C17 C16 N5 0.000 0.000 0 -SI0 CONST_5 C14 C15 N5 CU1 0.000 0.000 0 -SI0 CONST_6 C15 N5 C16 C17 0.000 0.000 0 -SI0 var_22 C15 N5 CU1 O3 -141.514 20.000 3 -SI0 var_23 N5 CU1 N6 C22 -92.075 20.000 3 -SI0 var_24 N5 CU1 N4 C12 -102.926 20.000 3 -SI0 var_25 N5 CU1 O5 HO5 180.000 20.000 3 -SI0 var_26 N5 CU1 O3 O4 146.416 20.000 3 -SI0 var_27 CU1 O3 O4 H37 180.000 20.000 3 -SI0 var_28 C12 N4 C20 C21 -50.016 20.000 3 -SI0 var_29 N4 C20 C21 C22 180.000 20.000 3 -SI0 var_30 C20 C21 C22 C26 0.000 20.000 2 -SI0 CONST_7 C21 C22 N6 CU1 0.000 0.000 0 -SI0 CONST_8 C22 N6 C23 C24 0.000 0.000 0 -SI0 CONST_9 C21 C22 C26 C25 0.000 0.000 0 -SI0 CONST_10 C22 C26 C25 C24 0.000 0.000 0 -SI0 CONST_11 C26 C25 C24 C23 0.000 0.000 0 -SI0 CONST_12 C25 C24 C23 N6 0.000 0.000 0 +SI0 const_0 C24 C23 N6 C22 0.000 0.0 1 +SI0 const_1 C21 C22 N6 C23 180.000 0.0 1 +SI0 const_2 N5 C16 C17 C18 0.000 0.0 1 +SI0 const_3 C16 C17 C18 C19 0.000 0.0 1 +SI0 const_4 C17 C18 C19 C15 0.000 0.0 1 +SI0 const_5 C14 C15 C19 C18 180.000 0.0 1 +SI0 sp2_sp3_1 N5 C15 C14 C13 -90.000 20.0 6 +SI0 sp3_sp3_1 N4 C13 C14 C15 180.000 10.0 3 +SI0 sp3_sp3_2 N3 C11 C12 N4 180.000 10.0 3 +SI0 sp2_sp3_2 C10 N3 C11 C12 120.000 20.0 6 +SI0 sp2_sp2_1 O2 C10 N3 C11 0.000 5.0 2 +SI0 const_6 N6 C23 C24 C25 0.000 0.0 1 +SI0 sp2_sp3_3 O2 C10 C9 C8 120.000 20.0 6 +SI0 sp3_sp3_3 C7 C8 C9 C10 180.000 10.0 3 +SI0 sp3_sp3_4 C6 C7 C8 C9 180.000 10.0 3 +SI0 sp3_sp3_5 C5 C6 C7 C8 180.000 10.0 3 +SI0 sp3_sp3_6 C4 C5 C6 C7 180.000 10.0 3 +SI0 sp3_sp3_7 N2 C4 C5 C6 60.000 10.0 3 +SI0 sp3_sp3_8 C6 C5 S1 C3 60.000 10.0 3 +SI0 sp2_sp3_4 C1 N2 C4 C5 120.000 20.0 6 +SI0 sp3_sp3_9 C3 C2 C4 C5 -60.000 10.0 3 +SI0 sp2_sp2_2 O1 C1 N2 C4 180.000 5.0 1 +SI0 sp3_sp3_10 C2 C3 S1 C5 -60.000 10.0 3 +SI0 const_7 C23 C24 C25 C26 0.000 0.0 1 +SI0 sp3_sp3_11 C4 C2 C3 S1 60.000 10.0 3 +SI0 sp2_sp3_5 C1 N1 C2 C4 0.000 20.0 6 +SI0 sp2_sp2_3 O1 C1 N1 C2 180.000 5.0 1 +SI0 const_8 C24 C25 C26 C22 0.000 0.0 1 +SI0 const_9 C21 C22 C26 C25 180.000 0.0 1 +SI0 sp2_sp3_6 C26 C22 C21 C20 -90.000 20.0 6 +SI0 sp3_sp3_12 N4 C20 C21 C22 180.000 10.0 3 +SI0 sp3_sp3_13 C21 C20 N4 C12 180.000 10.0 3 +SI0 sp3_sp3_14 C14 C13 N4 C20 180.000 10.0 3 +SI0 sp3_sp3_15 C11 C12 N4 C20 -60.000 10.0 3 +SI0 const_10 C17 C16 N5 C15 0.000 0.0 1 +SI0 const_11 C14 C15 N5 C16 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -503,60 +576,102 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -SI0 chir_01 N4 CU1 C20 C13 positiv -SI0 chir_02 C5 C6 C4 S1 negativ -SI0 chir_03 C4 C5 N2 C2 negativ -SI0 chir_04 C2 C4 C3 N1 positiv +SI0 chir_1 N4 C12 C20 C13 both +SI0 chir_2 C5 S1 C4 C6 positive +SI0 chir_3 C4 N2 C5 C2 positive +SI0 chir_4 C2 N1 C3 C4 negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -SI0 plan-1 N6 0.020 -SI0 plan-1 CU1 0.020 -SI0 plan-1 C23 0.020 +SI0 plan-8 CU1 0.060 +SI0 plan-8 N6 0.060 +SI0 plan-8 C23 0.060 +SI0 plan-8 C22 0.060 +SI0 plan-9 CU1 0.060 +SI0 plan-9 N5 0.060 +SI0 plan-9 C16 0.060 +SI0 plan-9 C15 0.060 +SI0 plan-1 C21 0.020 SI0 plan-1 C22 0.020 +SI0 plan-1 C23 0.020 SI0 plan-1 C24 0.020 SI0 plan-1 C25 0.020 SI0 plan-1 C26 0.020 -SI0 plan-1 H1 0.020 -SI0 plan-1 H2 0.020 -SI0 plan-1 H3 0.020 -SI0 plan-1 H4 0.020 -SI0 plan-1 C21 0.020 -SI0 plan-2 N5 0.020 -SI0 plan-2 CU1 0.020 -SI0 plan-2 C16 0.020 +SI0 plan-1 H1 0.020 +SI0 plan-1 H2 0.020 +SI0 plan-1 H3 0.020 +SI0 plan-1 H4 0.020 +SI0 plan-1 N6 0.020 +SI0 plan-2 C14 0.020 SI0 plan-2 C15 0.020 +SI0 plan-2 C16 0.020 SI0 plan-2 C17 0.020 SI0 plan-2 C18 0.020 SI0 plan-2 C19 0.020 -SI0 plan-2 H9 0.020 SI0 plan-2 H10 0.020 SI0 plan-2 H11 0.020 SI0 plan-2 H12 0.020 -SI0 plan-2 C14 0.020 -SI0 plan-3 N3 0.020 -SI0 plan-3 C11 0.020 +SI0 plan-2 H9 0.020 +SI0 plan-2 N5 0.020 SI0 plan-3 C10 0.020 +SI0 plan-3 C11 0.020 SI0 plan-3 H21 0.020 +SI0 plan-3 N3 0.020 SI0 plan-4 C10 0.020 -SI0 plan-4 N3 0.020 -SI0 plan-4 O2 0.020 -SI0 plan-4 C9 0.020 -SI0 plan-4 H21 0.020 -SI0 plan-5 N2 0.020 -SI0 plan-5 C4 0.020 -SI0 plan-5 C1 0.020 +SI0 plan-4 C9 0.020 +SI0 plan-4 N3 0.020 +SI0 plan-4 O2 0.020 +SI0 plan-5 C1 0.020 +SI0 plan-5 C4 0.020 SI0 plan-5 H32 0.020 -SI0 plan-6 N1 0.020 -SI0 plan-6 C2 0.020 -SI0 plan-6 C1 0.020 +SI0 plan-5 N2 0.020 +SI0 plan-6 C1 0.020 +SI0 plan-6 C2 0.020 SI0 plan-6 H36 0.020 -SI0 plan-7 C1 0.020 -SI0 plan-7 N2 0.020 -SI0 plan-7 N1 0.020 -SI0 plan-7 O1 0.020 -SI0 plan-7 H32 0.020 -SI0 plan-7 H36 0.020 +SI0 plan-6 N1 0.020 +SI0 plan-7 C1 0.020 +SI0 plan-7 N1 0.020 +SI0 plan-7 N2 0.020 +SI0 plan-7 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +SI0 ring-1 N6 YES +SI0 ring-1 C23 YES +SI0 ring-1 C24 YES +SI0 ring-1 C25 YES +SI0 ring-1 C26 YES +SI0 ring-1 C22 YES +SI0 ring-2 N5 YES +SI0 ring-2 C16 YES +SI0 ring-2 C17 YES +SI0 ring-2 C18 YES +SI0 ring-2 C19 YES +SI0 ring-2 C15 YES +SI0 ring-3 C5 NO +SI0 ring-3 C4 NO +SI0 ring-3 S1 NO +SI0 ring-3 C3 NO +SI0 ring-3 C2 NO +SI0 ring-4 C4 NO +SI0 ring-4 N2 NO +SI0 ring-4 C2 NO +SI0 ring-4 N1 NO +SI0 ring-4 C1 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SI0 acedrg 311 'dictionary generator' +SI0 'acedrg_database' 12 'data source' +SI0 rdkit 2019.09.1 'Chemoinformatics tool' +SI0 servalcat 0.4.93 'optimization tool' +SI0 metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/SI4.cif b/s/SI4.cif new file mode 100644 index 000000000..467d8540b --- /dev/null +++ b/s/SI4.cif @@ -0,0 +1,582 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +SI4 SI4 "[CuII(biot-pr-dpea)]2+" NON-POLYMER 74 36 . + +data_comp_SI4 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +SI4 CU CU CU CU 0.00 26.445 24.640 -15.204 +SI4 O3 O3 O O 0 14.289 29.641 -8.284 +SI4 C9 C9 C CR5 0 15.502 29.525 -8.514 +SI4 N1 N1 N NH1 0 16.498 29.717 -7.629 +SI4 N2 N2 N NH1 0 16.056 29.190 -9.695 +SI4 C10 C10 C CH1 0 17.504 29.181 -9.675 +SI4 C8 C8 C CH1 0 17.809 29.444 -8.176 +SI4 C7 C7 C CH2 0 18.466 28.203 -7.569 +SI4 S1 S1 S S2 0 17.972 26.820 -8.591 +SI4 C6 C6 C CH1 0 18.200 27.835 -10.084 +SI4 C5 C5 C CH2 0 17.739 27.138 -11.368 +SI4 C4 C4 C CH2 0 18.582 25.947 -11.844 +SI4 C3 C3 C CH2 0 18.263 25.450 -13.263 +SI4 C2 C2 C CH2 0 18.907 24.123 -13.699 +SI4 C1 C1 C C 0 19.911 24.253 -14.829 +SI4 N6 N6 N NH1 0 21.152 23.765 -14.632 +SI4 O2 O2 O O 0 19.560 24.718 -15.926 +SI4 C27 C27 C CH2 0 22.182 23.491 -15.632 +SI4 C12 C12 C CH2 0 23.468 24.320 -15.458 +SI4 C11 C11 C CH2 0 23.974 25.131 -16.661 +SI4 N3 N3 N N30 1 25.484 25.127 -16.891 +SI4 N5 N5 N NRD6 1 26.920 26.223 -14.143 +SI4 N4 N4 N NRD6 1 28.099 23.691 -15.769 +SI4 C26 C26 C CH2 0 26.210 26.438 -17.020 +SI4 C25 C25 C CH2 0 26.055 27.568 -15.991 +SI4 C24 C24 C CR6 0 26.935 27.412 -14.776 +SI4 C23 C23 C CR16 0 27.716 28.468 -14.305 +SI4 C22 C22 C CR16 0 28.493 28.290 -13.177 +SI4 C21 C21 C CR16 0 28.473 27.076 -12.536 +SI4 C20 C20 C CR16 0 27.667 26.085 -13.038 +SI4 C19 C19 C CH2 0 25.935 24.116 -17.915 +SI4 C18 C18 C CH2 0 26.510 22.808 -17.368 +SI4 C17 C17 C CR6 0 27.930 22.990 -16.905 +SI4 C16 C16 C CR16 0 29.016 22.489 -17.622 +SI4 C15 C15 C CR16 0 30.295 22.698 -17.146 +SI4 C14 C14 C CR16 0 30.467 23.402 -15.979 +SI4 C13 C13 C CR16 0 29.353 23.872 -15.326 +SI4 H1 H1 H H 0 16.350 29.977 -6.820 +SI4 H2 H2 H H 0 15.571 29.014 -10.386 +SI4 H3 H3 H H 0 17.847 29.923 -10.228 +SI4 H4 H4 H H 0 18.392 30.233 -8.071 +SI4 H5 H5 H H 0 19.451 28.300 -7.569 +SI4 H6 H6 H H 0 18.161 28.072 -6.636 +SI4 H7 H7 H H 0 19.179 28.020 -10.180 +SI4 H8 H8 H H 0 16.820 26.826 -11.233 +SI4 H9 H9 H H 0 17.715 27.806 -12.086 +SI4 H10 H10 H H 0 19.533 26.194 -11.812 +SI4 H11 H11 H H 0 18.455 25.202 -11.216 +SI4 H12 H12 H H 0 17.288 25.355 -13.342 +SI4 H13 H13 H H 0 18.531 26.154 -13.894 +SI4 H14 H14 H H 0 19.344 23.707 -12.925 +SI4 H15 H15 H H 0 18.194 23.516 -13.990 +SI4 H16 H16 H H 0 21.401 23.591 -13.808 +SI4 H17 H17 H H 0 22.414 22.541 -15.581 +SI4 H37 H37 H H 0 21.807 23.643 -16.523 +SI4 H18 H18 H H 0 23.337 24.940 -14.708 +SI4 H38 H38 H H 0 24.181 23.710 -15.178 +SI4 H19 H19 H H 0 23.528 24.801 -17.470 +SI4 H20 H20 H H 0 23.669 26.053 -16.543 +SI4 H21 H21 H H 0 25.964 26.815 -17.892 +SI4 H22 H22 H H 0 27.171 26.235 -17.065 +SI4 H23 H23 H H 0 25.125 27.623 -15.695 +SI4 H24 H24 H H 0 26.267 28.419 -16.428 +SI4 H25 H25 H H 0 27.716 29.284 -14.753 +SI4 H26 H26 H H 0 29.031 28.994 -12.851 +SI4 H27 H27 H H 0 28.994 26.928 -11.764 +SI4 H28 H28 H H 0 27.663 25.248 -12.603 +SI4 H29 H29 H H 0 25.180 23.889 -18.499 +SI4 H30 H30 H H 0 26.618 24.526 -18.489 +SI4 H31 H31 H H 0 26.477 22.119 -18.063 +SI4 H32 H32 H H 0 25.965 22.501 -16.615 +SI4 H33 H33 H H 0 28.877 22.014 -18.410 +SI4 H34 H34 H H 0 31.042 22.362 -17.616 +SI4 H35 H35 H H 0 31.330 23.559 -15.632 +SI4 H36 H36 H H 0 29.475 24.355 -14.527 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SI4 O3 O(C[5]N[5]2) +SI4 C9 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +SI4 N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +SI4 N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +SI4 C10 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +SI4 C8 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +SI4 C7 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +SI4 S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +SI4 C6 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +SI4 C5 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +SI4 C4 C(CC[5]HH)(CCHH)(H)2 +SI4 C3 C(CCHH)2(H)2 +SI4 C2 C(CCHH)(CNO)(H)2 +SI4 C1 C(CCHH)(NCH)(O) +SI4 N6 N(CCHH)(CCO)(H) +SI4 O2 O(CCN) +SI4 C27 C(CCHH)(NCH)(H)2 +SI4 C12 C(CHHN)2(H)2 +SI4 C11 C(CCHH)(NCC)(H)2 +SI4 N3 N(CCHH)3 +SI4 N5 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +SI4 N4 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +SI4 C26 C(CC[6a]HH)(NCC)(H)2 +SI4 C25 C(C[6a]C[6a]N[6a])(CHHN)(H)2 +SI4 C24 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>} +SI4 C23 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +SI4 C22 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +SI4 C21 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +SI4 C20 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +SI4 C19 C(CC[6a]HH)(NCC)(H)2 +SI4 C18 C(C[6a]C[6a]N[6a])(CHHN)(H)2 +SI4 C17 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>} +SI4 C16 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +SI4 C15 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +SI4 C14 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +SI4 C13 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +SI4 H1 H(N[5]C[5,5]C[5]) +SI4 H2 H(N[5]C[5,5]C[5]) +SI4 H3 H(C[5,5]C[5,5]C[5]N[5]) +SI4 H4 H(C[5,5]C[5,5]C[5]N[5]) +SI4 H5 H(C[5]C[5,5]S[5]H) +SI4 H6 H(C[5]C[5,5]S[5]H) +SI4 H7 H(C[5]C[5,5]S[5]C) +SI4 H8 H(CC[5]CH) +SI4 H9 H(CC[5]CH) +SI4 H10 H(CCCH) +SI4 H11 H(CCCH) +SI4 H12 H(CCCH) +SI4 H13 H(CCCH) +SI4 H14 H(CCCH) +SI4 H15 H(CCCH) +SI4 H16 H(NCC) +SI4 H17 H(CCHN) +SI4 H37 H(CCHN) +SI4 H18 H(CCCH) +SI4 H38 H(CCCH) +SI4 H19 H(CCHN) +SI4 H20 H(CCHN) +SI4 H21 H(CCHN) +SI4 H22 H(CCHN) +SI4 H23 H(CC[6a]CH) +SI4 H24 H(CC[6a]CH) +SI4 H25 H(C[6a]C[6a]2) +SI4 H26 H(C[6a]C[6a]2) +SI4 H27 H(C[6a]C[6a]2) +SI4 H28 H(C[6a]C[6a]N[6a]) +SI4 H29 H(CCHN) +SI4 H30 H(CCHN) +SI4 H31 H(CC[6a]CH) +SI4 H32 H(CC[6a]CH) +SI4 H33 H(C[6a]C[6a]2) +SI4 H34 H(C[6a]C[6a]2) +SI4 H35 H(C[6a]C[6a]2) +SI4 H36 H(C[6a]C[6a]N[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +SI4 N3 CU SINGLE n 1.97 0.03 1.97 0.03 +SI4 N4 CU SINGLE n 1.97 0.03 1.97 0.03 +SI4 CU N5 SINGLE n 1.97 0.03 1.97 0.03 +SI4 C19 C18 SINGLE n 1.528 0.0100 1.528 0.0100 +SI4 N3 C19 SINGLE n 1.469 0.0150 1.469 0.0150 +SI4 C16 C15 DOUBLE y 1.381 0.0133 1.381 0.0133 +SI4 C17 C16 SINGLE y 1.394 0.0100 1.394 0.0100 +SI4 C18 C17 SINGLE n 1.503 0.0100 1.503 0.0100 +SI4 N3 C26 SINGLE n 1.469 0.0150 1.469 0.0150 +SI4 C26 C25 SINGLE n 1.528 0.0100 1.528 0.0100 +SI4 C15 C14 SINGLE y 1.373 0.0137 1.373 0.0137 +SI4 N4 C17 DOUBLE y 1.347 0.0100 1.347 0.0100 +SI4 C11 N3 SINGLE n 1.479 0.0171 1.479 0.0171 +SI4 C12 C11 SINGLE n 1.514 0.0200 1.514 0.0200 +SI4 C25 C24 SINGLE n 1.503 0.0100 1.503 0.0100 +SI4 C14 C13 DOUBLE y 1.373 0.0197 1.373 0.0197 +SI4 N4 C13 SINGLE y 1.342 0.0111 1.342 0.0111 +SI4 C27 C12 SINGLE n 1.518 0.0195 1.518 0.0195 +SI4 N6 C27 SINGLE n 1.456 0.0106 1.456 0.0106 +SI4 C1 O2 DOUBLE n 1.234 0.0183 1.234 0.0183 +SI4 C24 C23 SINGLE y 1.394 0.0100 1.394 0.0100 +SI4 N5 C24 DOUBLE y 1.347 0.0100 1.347 0.0100 +SI4 C1 N6 SINGLE n 1.338 0.0100 1.338 0.0100 +SI4 C2 C1 SINGLE n 1.510 0.0100 1.510 0.0100 +SI4 C23 C22 DOUBLE y 1.381 0.0133 1.381 0.0133 +SI4 N5 C20 SINGLE y 1.342 0.0111 1.342 0.0111 +SI4 C3 C2 SINGLE n 1.517 0.0200 1.517 0.0200 +SI4 C4 C3 SINGLE n 1.521 0.0200 1.521 0.0200 +SI4 C22 C21 SINGLE y 1.373 0.0137 1.373 0.0137 +SI4 C21 C20 DOUBLE y 1.373 0.0197 1.373 0.0197 +SI4 C5 C4 SINGLE n 1.530 0.0100 1.530 0.0100 +SI4 C6 C5 SINGLE n 1.519 0.0178 1.519 0.0178 +SI4 C10 C6 SINGLE n 1.556 0.0200 1.556 0.0200 +SI4 S1 C6 SINGLE n 1.818 0.0148 1.818 0.0148 +SI4 N2 C10 SINGLE n 1.446 0.0100 1.446 0.0100 +SI4 C9 N2 SINGLE n 1.346 0.0100 1.346 0.0100 +SI4 C10 C8 SINGLE n 1.547 0.0194 1.547 0.0194 +SI4 C7 S1 SINGLE n 1.787 0.0200 1.787 0.0200 +SI4 O3 C9 DOUBLE n 1.240 0.0100 1.240 0.0100 +SI4 C9 N1 SINGLE n 1.346 0.0100 1.346 0.0100 +SI4 N1 C8 SINGLE n 1.447 0.0100 1.447 0.0100 +SI4 C8 C7 SINGLE n 1.529 0.0100 1.529 0.0100 +SI4 N1 H1 SINGLE n 1.013 0.0120 0.863 0.0172 +SI4 N2 H2 SINGLE n 1.013 0.0120 0.863 0.0172 +SI4 C10 H3 SINGLE n 1.092 0.0100 0.987 0.0184 +SI4 C8 H4 SINGLE n 1.092 0.0100 0.987 0.0184 +SI4 C7 H5 SINGLE n 1.092 0.0100 0.990 0.0100 +SI4 C7 H6 SINGLE n 1.092 0.0100 0.990 0.0100 +SI4 C6 H7 SINGLE n 1.092 0.0100 1.000 0.0100 +SI4 C5 H8 SINGLE n 1.092 0.0100 0.980 0.0163 +SI4 C5 H9 SINGLE n 1.092 0.0100 0.980 0.0163 +SI4 C4 H10 SINGLE n 1.092 0.0100 0.982 0.0163 +SI4 C4 H11 SINGLE n 1.092 0.0100 0.982 0.0163 +SI4 C3 H12 SINGLE n 1.092 0.0100 0.982 0.0161 +SI4 C3 H13 SINGLE n 1.092 0.0100 0.982 0.0161 +SI4 C2 H14 SINGLE n 1.092 0.0100 0.981 0.0172 +SI4 C2 H15 SINGLE n 1.092 0.0100 0.981 0.0172 +SI4 N6 H16 SINGLE n 1.013 0.0120 0.874 0.0200 +SI4 C27 H17 SINGLE n 1.092 0.0100 0.979 0.0175 +SI4 C27 H37 SINGLE n 1.092 0.0100 0.979 0.0175 +SI4 C12 H18 SINGLE n 1.092 0.0100 0.982 0.0161 +SI4 C12 H38 SINGLE n 1.092 0.0100 0.982 0.0161 +SI4 C11 H19 SINGLE n 1.092 0.0100 0.980 0.0176 +SI4 C11 H20 SINGLE n 1.092 0.0100 0.980 0.0176 +SI4 C26 H21 SINGLE n 1.092 0.0100 0.981 0.0155 +SI4 C26 H22 SINGLE n 1.092 0.0100 0.981 0.0155 +SI4 C25 H23 SINGLE n 1.092 0.0100 0.979 0.0139 +SI4 C25 H24 SINGLE n 1.092 0.0100 0.979 0.0139 +SI4 C23 H25 SINGLE n 1.085 0.0150 0.931 0.0200 +SI4 C22 H26 SINGLE n 1.085 0.0150 0.944 0.0160 +SI4 C21 H27 SINGLE n 1.085 0.0150 0.943 0.0187 +SI4 C20 H28 SINGLE n 1.085 0.0150 0.943 0.0157 +SI4 C19 H29 SINGLE n 1.092 0.0100 0.981 0.0155 +SI4 C19 H30 SINGLE n 1.092 0.0100 0.981 0.0155 +SI4 C18 H31 SINGLE n 1.092 0.0100 0.979 0.0139 +SI4 C18 H32 SINGLE n 1.092 0.0100 0.979 0.0139 +SI4 C16 H33 SINGLE n 1.085 0.0150 0.931 0.0200 +SI4 C15 H34 SINGLE n 1.085 0.0150 0.944 0.0160 +SI4 C14 H35 SINGLE n 1.085 0.0150 0.943 0.0187 +SI4 C13 H36 SINGLE n 1.085 0.0150 0.943 0.0157 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +SI4 CU N3 C19 109.47 5.0 +SI4 CU N3 C26 109.47 5.0 +SI4 CU N3 C11 109.47 5.0 +SI4 CU N4 C17 121.0210 5.0 +SI4 CU N4 C13 121.0210 5.0 +SI4 CU N5 C24 121.0210 5.0 +SI4 CU N5 C20 121.0210 5.0 +SI4 N2 C9 O3 125.896 1.55 +SI4 N2 C9 N1 108.208 1.50 +SI4 O3 C9 N1 125.896 1.55 +SI4 C9 N1 C8 113.758 1.58 +SI4 C9 N1 H1 121.984 3.00 +SI4 C8 N1 H1 124.258 3.00 +SI4 C10 N2 C9 113.758 1.58 +SI4 C10 N2 H2 124.258 3.00 +SI4 C9 N2 H2 121.984 3.00 +SI4 C6 C10 N2 114.000 3.00 +SI4 C6 C10 C8 108.461 1.50 +SI4 C6 C10 H3 110.742 1.50 +SI4 N2 C10 C8 102.833 1.50 +SI4 N2 C10 H3 110.185 1.50 +SI4 C8 C10 H3 110.728 1.50 +SI4 C10 C8 N1 102.833 1.50 +SI4 C10 C8 C7 108.476 3.00 +SI4 C10 C8 H4 110.728 1.50 +SI4 N1 C8 C7 114.000 3.00 +SI4 N1 C8 H4 110.185 1.50 +SI4 C7 C8 H4 110.608 1.50 +SI4 S1 C7 C8 106.405 3.00 +SI4 S1 C7 H5 110.460 1.50 +SI4 S1 C7 H6 110.460 1.50 +SI4 C8 C7 H5 110.391 1.50 +SI4 C8 C7 H6 110.391 1.50 +SI4 H5 C7 H6 108.555 1.50 +SI4 C6 S1 C7 89.912 3.00 +SI4 C5 C6 C10 115.638 3.00 +SI4 C5 C6 S1 112.468 3.00 +SI4 C5 C6 H7 107.958 1.50 +SI4 C10 C6 S1 104.439 3.00 +SI4 C10 C6 H7 108.008 1.50 +SI4 S1 C6 H7 107.905 1.50 +SI4 C4 C5 C6 114.367 3.00 +SI4 C4 C5 H8 108.645 1.50 +SI4 C4 C5 H9 108.645 1.50 +SI4 C6 C5 H8 108.636 1.50 +SI4 C6 C5 H9 108.636 1.50 +SI4 H8 C5 H9 107.591 1.50 +SI4 C3 C4 C5 112.579 3.00 +SI4 C3 C4 H10 108.661 1.50 +SI4 C3 C4 H11 108.661 1.50 +SI4 C5 C4 H10 109.093 1.50 +SI4 C5 C4 H11 109.093 1.50 +SI4 H10 C4 H11 107.572 1.94 +SI4 C2 C3 C4 113.986 3.00 +SI4 C2 C3 H12 108.843 1.50 +SI4 C2 C3 H13 108.843 1.50 +SI4 C4 C3 H12 108.606 1.80 +SI4 C4 C3 H13 108.606 1.80 +SI4 H12 C3 H13 107.566 1.82 +SI4 C1 C2 C3 112.779 1.69 +SI4 C1 C2 H14 108.933 1.50 +SI4 C1 C2 H15 108.933 1.50 +SI4 C3 C2 H14 108.951 1.50 +SI4 C3 C2 H15 108.951 1.50 +SI4 H14 C2 H15 107.827 1.56 +SI4 O2 C1 N6 121.672 1.50 +SI4 O2 C1 C2 121.605 1.50 +SI4 N6 C1 C2 116.724 2.00 +SI4 C27 N6 C1 124.354 3.00 +SI4 C27 N6 H16 118.140 3.00 +SI4 C1 N6 H16 117.506 3.00 +SI4 C12 C27 N6 111.909 2.44 +SI4 C12 C27 H17 109.341 1.50 +SI4 C12 C27 H37 109.341 1.50 +SI4 N6 C27 H17 108.989 1.50 +SI4 N6 C27 H37 108.989 1.50 +SI4 H17 C27 H37 107.932 1.94 +SI4 C11 C12 C27 113.554 3.00 +SI4 C11 C12 H18 108.948 1.50 +SI4 C11 C12 H38 108.948 1.50 +SI4 C27 C12 H18 108.968 1.50 +SI4 C27 C12 H38 108.968 1.50 +SI4 H18 C12 H38 107.601 2.35 +SI4 N3 C11 C12 114.046 3.00 +SI4 N3 C11 H19 108.829 1.76 +SI4 N3 C11 H20 108.829 1.76 +SI4 C12 C11 H19 108.861 1.50 +SI4 C12 C11 H20 108.861 1.50 +SI4 H19 C11 H20 107.637 1.50 +SI4 C19 N3 C26 112.624 3.00 +SI4 C19 N3 C11 114.336 3.00 +SI4 C26 N3 C11 114.336 3.00 +SI4 C24 N5 C20 117.958 1.50 +SI4 C17 N4 C13 117.958 1.50 +SI4 N3 C26 C25 114.325 3.00 +SI4 N3 C26 H21 108.350 1.50 +SI4 N3 C26 H22 108.350 1.50 +SI4 C25 C26 H21 108.636 1.50 +SI4 C25 C26 H22 108.636 1.50 +SI4 H21 C26 H22 107.729 1.50 +SI4 C26 C25 C24 111.100 1.50 +SI4 C26 C25 H23 109.564 1.50 +SI4 C26 C25 H24 109.564 1.50 +SI4 C24 C25 H23 109.126 1.50 +SI4 C24 C25 H24 109.126 1.50 +SI4 H23 C25 H24 107.895 1.50 +SI4 C25 C24 C23 121.629 1.89 +SI4 C25 C24 N5 116.715 1.50 +SI4 C23 C24 N5 121.656 1.50 +SI4 C24 C23 C22 119.320 1.50 +SI4 C24 C23 H25 120.117 1.50 +SI4 C22 C23 H25 120.564 1.50 +SI4 C23 C22 C21 119.034 1.50 +SI4 C23 C22 H26 120.467 1.50 +SI4 C21 C22 H26 120.498 1.50 +SI4 C22 C21 C20 118.416 1.50 +SI4 C22 C21 H27 120.859 1.50 +SI4 C20 C21 H27 120.724 1.50 +SI4 N5 C20 C21 123.607 1.50 +SI4 N5 C20 H28 117.931 1.50 +SI4 C21 C20 H28 118.470 1.50 +SI4 C18 C19 N3 114.325 3.00 +SI4 C18 C19 H29 108.636 1.50 +SI4 C18 C19 H30 108.636 1.50 +SI4 N3 C19 H29 108.350 1.50 +SI4 N3 C19 H30 108.350 1.50 +SI4 H29 C19 H30 107.729 1.50 +SI4 C19 C18 C17 111.100 1.50 +SI4 C19 C18 H31 109.564 1.50 +SI4 C19 C18 H32 109.564 1.50 +SI4 C17 C18 H31 109.126 1.50 +SI4 C17 C18 H32 109.126 1.50 +SI4 H31 C18 H32 107.895 1.50 +SI4 C16 C17 C18 121.629 1.89 +SI4 C16 C17 N4 121.656 1.50 +SI4 C18 C17 N4 116.715 1.50 +SI4 C15 C16 C17 119.320 1.50 +SI4 C15 C16 H33 120.564 1.50 +SI4 C17 C16 H33 120.117 1.50 +SI4 C16 C15 C14 119.034 1.50 +SI4 C16 C15 H34 120.467 1.50 +SI4 C14 C15 H34 120.498 1.50 +SI4 C15 C14 C13 118.416 1.50 +SI4 C15 C14 H35 120.859 1.50 +SI4 C13 C14 H35 120.724 1.50 +SI4 C14 C13 N4 123.607 1.50 +SI4 C14 C13 H36 118.470 1.50 +SI4 N4 C13 H36 117.931 1.50 +SI4 N3 CU N4 109.6 10.83 +SI4 N3 CU N5 109.6 10.83 +SI4 N4 CU N5 109.6 10.83 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +SI4 sp3_sp3_1 C2 C3 C4 C5 180.000 10.0 3 +SI4 sp3_sp3_2 C1 C2 C3 C4 180.000 10.0 3 +SI4 sp2_sp3_1 O2 C1 C2 C3 120.000 20.0 6 +SI4 sp2_sp2_1 O2 C1 N6 C27 0.000 5.0 2 +SI4 sp2_sp3_2 C1 N6 C27 C12 120.000 20.0 6 +SI4 sp3_sp3_3 C11 C12 C27 N6 180.000 10.0 3 +SI4 sp3_sp3_4 N3 C11 C12 C27 180.000 10.0 3 +SI4 sp3_sp3_5 C12 C11 N3 C19 -60.000 10.0 3 +SI4 sp3_sp3_6 C25 C26 N3 C19 180.000 10.0 3 +SI4 sp3_sp3_7 C18 C19 N3 C26 -60.000 10.0 3 +SI4 sp2_sp2_2 O3 C9 N1 C8 180.000 5.0 1 +SI4 sp2_sp2_3 O3 C9 N2 C10 180.000 5.0 1 +SI4 const_0 C25 C24 N5 C20 180.000 0.0 1 +SI4 const_1 C21 C20 N5 C24 0.000 0.0 1 +SI4 const_2 C18 C17 N4 C13 180.000 0.0 1 +SI4 const_3 C14 C13 N4 C17 0.000 0.0 1 +SI4 sp3_sp3_8 C24 C25 C26 N3 180.000 10.0 3 +SI4 sp2_sp3_3 C23 C24 C25 C26 -90.000 20.0 6 +SI4 const_4 C22 C23 C24 C25 180.000 0.0 1 +SI4 const_5 C21 C22 C23 C24 0.000 0.0 1 +SI4 const_6 C20 C21 C22 C23 0.000 0.0 1 +SI4 const_7 N5 C20 C21 C22 0.000 0.0 1 +SI4 sp3_sp3_9 C17 C18 C19 N3 180.000 10.0 3 +SI4 sp2_sp3_4 C9 N1 C8 C10 0.000 20.0 6 +SI4 sp2_sp3_5 C16 C17 C18 C19 -90.000 20.0 6 +SI4 const_8 C15 C16 C17 C18 180.000 0.0 1 +SI4 const_9 C14 C15 C16 C17 0.000 0.0 1 +SI4 const_10 C13 C14 C15 C16 0.000 0.0 1 +SI4 const_11 N4 C13 C14 C15 0.000 0.0 1 +SI4 sp2_sp3_6 C9 N2 C10 C6 120.000 20.0 6 +SI4 sp3_sp3_10 C6 C10 C8 N1 180.000 10.0 3 +SI4 sp3_sp3_11 N2 C10 C6 C5 60.000 10.0 3 +SI4 sp3_sp3_12 S1 C7 C8 C10 -60.000 10.0 3 +SI4 sp3_sp3_13 C8 C7 S1 C6 60.000 10.0 3 +SI4 sp3_sp3_14 C5 C6 S1 C7 180.000 10.0 3 +SI4 sp3_sp3_15 C4 C5 C6 C10 180.000 10.0 3 +SI4 sp3_sp3_16 C3 C4 C5 C6 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +SI4 chir_1 C10 N2 C6 C8 positive +SI4 chir_2 C8 N1 C7 C10 negative +SI4 chir_3 C6 S1 C10 C5 positive +SI4 chir_4 N3 C19 C26 C11 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +SI4 plan-8 CU 0.060 +SI4 plan-8 N4 0.060 +SI4 plan-8 C17 0.060 +SI4 plan-8 C13 0.060 +SI4 plan-9 CU 0.060 +SI4 plan-9 N5 0.060 +SI4 plan-9 C24 0.060 +SI4 plan-9 C20 0.060 +SI4 plan-1 C20 0.020 +SI4 plan-1 C21 0.020 +SI4 plan-1 C22 0.020 +SI4 plan-1 C23 0.020 +SI4 plan-1 C24 0.020 +SI4 plan-1 C25 0.020 +SI4 plan-1 H25 0.020 +SI4 plan-1 H26 0.020 +SI4 plan-1 H27 0.020 +SI4 plan-1 H28 0.020 +SI4 plan-1 N5 0.020 +SI4 plan-2 C13 0.020 +SI4 plan-2 C14 0.020 +SI4 plan-2 C15 0.020 +SI4 plan-2 C16 0.020 +SI4 plan-2 C17 0.020 +SI4 plan-2 C18 0.020 +SI4 plan-2 H33 0.020 +SI4 plan-2 H34 0.020 +SI4 plan-2 H35 0.020 +SI4 plan-2 H36 0.020 +SI4 plan-2 N4 0.020 +SI4 plan-3 C9 0.020 +SI4 plan-3 N1 0.020 +SI4 plan-3 N2 0.020 +SI4 plan-3 O3 0.020 +SI4 plan-4 C8 0.020 +SI4 plan-4 C9 0.020 +SI4 plan-4 H1 0.020 +SI4 plan-4 N1 0.020 +SI4 plan-5 C10 0.020 +SI4 plan-5 C9 0.020 +SI4 plan-5 H2 0.020 +SI4 plan-5 N2 0.020 +SI4 plan-6 C1 0.020 +SI4 plan-6 C2 0.020 +SI4 plan-6 N6 0.020 +SI4 plan-6 O2 0.020 +SI4 plan-7 C1 0.020 +SI4 plan-7 C27 0.020 +SI4 plan-7 H16 0.020 +SI4 plan-7 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +SI4 ring-1 C9 NO +SI4 ring-1 N1 NO +SI4 ring-1 N2 NO +SI4 ring-1 C10 NO +SI4 ring-1 C8 NO +SI4 ring-2 N5 YES +SI4 ring-2 C24 YES +SI4 ring-2 C23 YES +SI4 ring-2 C22 YES +SI4 ring-2 C21 YES +SI4 ring-2 C20 YES +SI4 ring-3 N4 YES +SI4 ring-3 C17 YES +SI4 ring-3 C16 YES +SI4 ring-3 C15 YES +SI4 ring-3 C14 YES +SI4 ring-3 C13 YES +SI4 ring-4 C10 NO +SI4 ring-4 C8 NO +SI4 ring-4 C7 NO +SI4 ring-4 S1 NO +SI4 ring-4 C6 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SI4 acedrg 311 'dictionary generator' +SI4 'acedrg_database' 12 'data source' +SI4 rdkit 2019.09.1 'Chemoinformatics tool' +SI4 servalcat 0.4.93 'optimization tool' +SI4 metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/SI7.cif b/s/SI7.cif new file mode 100644 index 000000000..811d60ac2 --- /dev/null +++ b/s/SI7.cif @@ -0,0 +1,572 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +SI7 SI7 . NON-POLYMER 72 36 . + +data_comp_SI7 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +SI7 CU1 CU1 CU CU 2.00 24.000 25.216 -17.530 +SI7 N6 N6 N NRD6 1 25.857 24.497 -17.382 +SI7 C23 C23 C CR16 0 26.284 23.396 -18.020 +SI7 C24 C24 C CR16 0 27.409 22.696 -17.657 +SI7 C25 C25 C CR16 0 28.149 23.150 -16.592 +SI7 C26 C26 C CR16 0 27.738 24.286 -15.922 +SI7 C22 C22 C CR6 0 26.585 24.949 -16.343 +SI7 C21 C21 C CH2 0 26.080 26.190 -15.657 +SI7 C20 C20 C CH2 0 24.832 25.905 -14.818 +SI7 N4 N4 N N30 1 23.517 25.877 -15.549 +SI7 N5 N5 N NRD6 1 22.691 26.205 -18.679 +SI7 C16 C16 C CR16 0 22.000 25.657 -19.690 +SI7 C17 C17 C CR16 0 20.844 26.196 -20.200 +SI7 C18 C18 C CR16 0 20.372 27.368 -19.661 +SI7 C19 C19 C CR16 0 21.069 27.961 -18.625 +SI7 C15 C15 C CR6 0 22.236 27.359 -18.155 +SI7 C14 C14 C CH2 0 23.046 27.947 -17.031 +SI7 C13 C13 C CH2 0 22.813 27.198 -15.716 +SI7 C12 C12 C CH2 0 22.637 24.699 -15.243 +SI7 C11 C11 C CH2 0 22.024 24.590 -13.843 +SI7 N3 N3 N NH1 0 20.628 24.134 -13.844 +SI7 C10 C10 C C 0 19.552 24.904 -14.095 +SI7 O2 O2 O O 0 19.665 26.059 -14.540 +SI7 C9 C9 C CH2 0 18.186 24.338 -13.755 +SI7 C8 C8 C CH2 0 17.267 25.321 -13.016 +SI7 C7 C7 C CH2 0 17.700 25.751 -11.599 +SI7 C6 C6 C CH2 0 17.021 27.015 -11.055 +SI7 C5 C5 C CH1 0 17.704 27.701 -9.866 +SI7 C4 C4 C CH1 0 17.231 29.142 -9.459 +SI7 N2 N2 N NH1 0 15.800 29.361 -9.421 +SI7 S1 S1 S S2 0 17.519 26.756 -8.322 +SI7 C3 C3 C CH2 0 18.250 28.105 -7.407 +SI7 C2 C2 C CH1 0 17.639 29.383 -7.981 +SI7 N1 N1 N NH1 0 16.382 29.739 -7.358 +SI7 C1 C1 C CR5 0 15.337 29.698 -8.204 +SI7 O1 O1 O O 0 14.155 29.939 -7.915 +SI7 O3 O3 O O -1 23.162 23.276 -18.020 +SI7 H1 H1 H H 0 25.775 23.082 -18.748 +SI7 H2 H2 H H 0 27.668 21.923 -18.131 +SI7 H3 H3 H H 0 28.928 22.691 -16.321 +SI7 H4 H4 H H 0 28.225 24.611 -15.198 +SI7 H5 H5 H H 0 25.873 26.865 -16.334 +SI7 H6 H6 H H 0 26.784 26.553 -15.081 +SI7 H7 H7 H H 0 24.965 25.038 -14.375 +SI7 H8 H8 H H 0 24.783 26.580 -14.107 +SI7 H9 H9 H H 0 22.320 24.850 -20.058 +SI7 H10 H10 H H 0 20.386 25.772 -20.907 +SI7 H11 H11 H H 0 19.582 27.764 -19.993 +SI7 H12 H12 H H 0 20.768 28.756 -18.246 +SI7 H13 H13 H H 0 22.806 28.890 -16.915 +SI7 H36 H36 H H 0 23.994 27.908 -17.267 +SI7 H14 H14 H H 0 21.848 27.053 -15.627 +SI7 H37 H37 H H 0 23.078 27.792 -14.981 +SI7 H15 H15 H H 0 23.158 23.881 -15.400 +SI7 H16 H16 H H 0 21.902 24.689 -15.895 +SI7 H17 H17 H H 0 22.069 25.461 -13.399 +SI7 H18 H18 H H 0 22.556 23.963 -13.312 +SI7 H19 H19 H H 0 20.506 23.281 -13.684 +SI7 H20 H20 H H 0 18.297 23.537 -13.200 +SI7 H21 H21 H H 0 17.745 24.063 -14.587 +SI7 H22 H22 H H 0 16.375 24.915 -12.946 +SI7 H23 H23 H H 0 17.169 26.126 -13.571 +SI7 H24 H24 H H 0 18.674 25.890 -11.597 +SI7 H25 H25 H H 0 17.518 25.007 -10.984 +SI7 H26 H26 H H 0 16.108 26.780 -10.789 +SI7 H27 H27 H H 0 16.950 27.668 -11.784 +SI7 H28 H28 H H 0 18.682 27.755 -10.073 +SI7 H29 H29 H H 0 17.654 29.816 -10.043 +SI7 H30 H30 H H 0 15.275 29.301 -10.104 +SI7 H31 H31 H H 0 19.234 28.110 -7.519 +SI7 H32 H32 H H 0 18.042 28.024 -6.442 +SI7 H33 H33 H H 0 18.276 30.134 -7.913 +SI7 H34 H34 H H 0 16.293 29.958 -6.528 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SI7 N6 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +SI7 C23 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +SI7 C24 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +SI7 C25 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +SI7 C26 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +SI7 C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>} +SI7 C21 C(C[6a]C[6a]N[6a])(CHHN)(H)2 +SI7 C20 C(CC[6a]HH)(NCC)(H)2 +SI7 N4 N(CCHH)3 +SI7 N5 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +SI7 C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +SI7 C17 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +SI7 C18 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +SI7 C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +SI7 C15 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>} +SI7 C14 C(C[6a]C[6a]N[6a])(CHHN)(H)2 +SI7 C13 C(CC[6a]HH)(NCC)(H)2 +SI7 C12 C(CHHN)(NCC)(H)2 +SI7 C11 C(CHHN)(NCH)(H)2 +SI7 N3 N(CCHH)(CCO)(H) +SI7 C10 C(CCHH)(NCH)(O) +SI7 O2 O(CCN) +SI7 C9 C(CCHH)(CNO)(H)2 +SI7 C8 C(CCHH)2(H)2 +SI7 C7 C(CC[5]HH)(CCHH)(H)2 +SI7 C6 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +SI7 C5 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +SI7 C4 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +SI7 N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +SI7 S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +SI7 C3 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +SI7 C2 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +SI7 N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +SI7 C1 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +SI7 O1 O(C[5]N[5]2) +SI7 O3 O +SI7 H1 H(C[6a]C[6a]N[6a]) +SI7 H2 H(C[6a]C[6a]2) +SI7 H3 H(C[6a]C[6a]2) +SI7 H4 H(C[6a]C[6a]2) +SI7 H5 H(CC[6a]CH) +SI7 H6 H(CC[6a]CH) +SI7 H7 H(CCHN) +SI7 H8 H(CCHN) +SI7 H9 H(C[6a]C[6a]N[6a]) +SI7 H10 H(C[6a]C[6a]2) +SI7 H11 H(C[6a]C[6a]2) +SI7 H12 H(C[6a]C[6a]2) +SI7 H13 H(CC[6a]CH) +SI7 H36 H(CC[6a]CH) +SI7 H14 H(CCHN) +SI7 H37 H(CCHN) +SI7 H15 H(CCHN) +SI7 H16 H(CCHN) +SI7 H17 H(CCHN) +SI7 H18 H(CCHN) +SI7 H19 H(NCC) +SI7 H20 H(CCCH) +SI7 H21 H(CCCH) +SI7 H22 H(CCCH) +SI7 H23 H(CCCH) +SI7 H24 H(CCCH) +SI7 H25 H(CCCH) +SI7 H26 H(CC[5]CH) +SI7 H27 H(CC[5]CH) +SI7 H28 H(C[5]C[5,5]S[5]C) +SI7 H29 H(C[5,5]C[5,5]C[5]N[5]) +SI7 H30 H(N[5]C[5,5]C[5]) +SI7 H31 H(C[5]C[5,5]S[5]H) +SI7 H32 H(C[5]C[5,5]S[5]H) +SI7 H33 H(C[5,5]C[5,5]C[5]N[5]) +SI7 H34 H(N[5]C[5,5]C[5]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +SI7 N5 CU1 SINGLE n 2.01 0.07 2.01 0.07 +SI7 CU1 N6 SINGLE n 2.01 0.07 2.01 0.07 +SI7 CU1 N4 SINGLE n 2.01 0.07 2.01 0.07 +SI7 CU1 O3 SINGLE n 2.04 0.21 2.04 0.21 +SI7 C17 C18 DOUBLE y 1.373 0.0137 1.373 0.0137 +SI7 C16 C17 SINGLE y 1.373 0.0197 1.373 0.0197 +SI7 C18 C19 SINGLE y 1.381 0.0133 1.381 0.0133 +SI7 N5 C16 DOUBLE y 1.342 0.0111 1.342 0.0111 +SI7 C19 C15 DOUBLE y 1.394 0.0100 1.394 0.0100 +SI7 N5 C15 SINGLE y 1.347 0.0100 1.347 0.0100 +SI7 C23 C24 SINGLE y 1.373 0.0197 1.373 0.0197 +SI7 N6 C23 DOUBLE y 1.342 0.0111 1.342 0.0111 +SI7 C15 C14 SINGLE n 1.503 0.0100 1.503 0.0100 +SI7 C24 C25 DOUBLE y 1.373 0.0137 1.373 0.0137 +SI7 N6 C22 SINGLE y 1.347 0.0100 1.347 0.0100 +SI7 C14 C13 SINGLE n 1.528 0.0100 1.528 0.0100 +SI7 C25 C26 SINGLE y 1.381 0.0133 1.381 0.0133 +SI7 C26 C22 DOUBLE y 1.394 0.0100 1.394 0.0100 +SI7 C22 C21 SINGLE n 1.503 0.0100 1.503 0.0100 +SI7 N4 C13 SINGLE n 1.469 0.0150 1.469 0.0150 +SI7 N4 C12 SINGLE n 1.469 0.0152 1.469 0.0152 +SI7 C20 N4 SINGLE n 1.469 0.0150 1.469 0.0150 +SI7 C12 C11 SINGLE n 1.519 0.0138 1.519 0.0138 +SI7 C21 C20 SINGLE n 1.528 0.0100 1.528 0.0100 +SI7 C10 O2 DOUBLE n 1.234 0.0183 1.234 0.0183 +SI7 C11 N3 SINGLE n 1.457 0.0174 1.457 0.0174 +SI7 N3 C10 SINGLE n 1.338 0.0100 1.338 0.0100 +SI7 C10 C9 SINGLE n 1.510 0.0100 1.510 0.0100 +SI7 C9 C8 SINGLE n 1.517 0.0200 1.517 0.0200 +SI7 C8 C7 SINGLE n 1.521 0.0200 1.521 0.0200 +SI7 C7 C6 SINGLE n 1.530 0.0100 1.530 0.0100 +SI7 C6 C5 SINGLE n 1.519 0.0178 1.519 0.0178 +SI7 C5 C4 SINGLE n 1.556 0.0200 1.556 0.0200 +SI7 C5 S1 SINGLE n 1.818 0.0148 1.818 0.0148 +SI7 C4 N2 SINGLE n 1.446 0.0100 1.446 0.0100 +SI7 C4 C2 SINGLE n 1.547 0.0194 1.547 0.0194 +SI7 N2 C1 SINGLE n 1.346 0.0100 1.346 0.0100 +SI7 S1 C3 SINGLE n 1.787 0.0200 1.787 0.0200 +SI7 C1 O1 DOUBLE n 1.240 0.0100 1.240 0.0100 +SI7 N1 C1 SINGLE n 1.346 0.0100 1.346 0.0100 +SI7 C3 C2 SINGLE n 1.529 0.0100 1.529 0.0100 +SI7 C2 N1 SINGLE n 1.447 0.0100 1.447 0.0100 +SI7 C23 H1 SINGLE n 1.085 0.0150 0.943 0.0157 +SI7 C24 H2 SINGLE n 1.085 0.0150 0.943 0.0187 +SI7 C25 H3 SINGLE n 1.085 0.0150 0.944 0.0160 +SI7 C26 H4 SINGLE n 1.085 0.0150 0.931 0.0200 +SI7 C21 H5 SINGLE n 1.092 0.0100 0.979 0.0139 +SI7 C21 H6 SINGLE n 1.092 0.0100 0.979 0.0139 +SI7 C20 H7 SINGLE n 1.092 0.0100 0.981 0.0155 +SI7 C20 H8 SINGLE n 1.092 0.0100 0.981 0.0155 +SI7 C16 H9 SINGLE n 1.085 0.0150 0.943 0.0157 +SI7 C17 H10 SINGLE n 1.085 0.0150 0.943 0.0187 +SI7 C18 H11 SINGLE n 1.085 0.0150 0.944 0.0160 +SI7 C19 H12 SINGLE n 1.085 0.0150 0.931 0.0200 +SI7 C14 H13 SINGLE n 1.092 0.0100 0.979 0.0139 +SI7 C14 H36 SINGLE n 1.092 0.0100 0.979 0.0139 +SI7 C13 H14 SINGLE n 1.092 0.0100 0.981 0.0155 +SI7 C13 H37 SINGLE n 1.092 0.0100 0.981 0.0155 +SI7 C12 H15 SINGLE n 1.092 0.0100 0.981 0.0155 +SI7 C12 H16 SINGLE n 1.092 0.0100 0.981 0.0155 +SI7 C11 H17 SINGLE n 1.092 0.0100 0.979 0.0175 +SI7 C11 H18 SINGLE n 1.092 0.0100 0.979 0.0175 +SI7 N3 H19 SINGLE n 1.013 0.0120 0.874 0.0200 +SI7 C9 H20 SINGLE n 1.092 0.0100 0.981 0.0172 +SI7 C9 H21 SINGLE n 1.092 0.0100 0.981 0.0172 +SI7 C8 H22 SINGLE n 1.092 0.0100 0.982 0.0161 +SI7 C8 H23 SINGLE n 1.092 0.0100 0.982 0.0161 +SI7 C7 H24 SINGLE n 1.092 0.0100 0.982 0.0163 +SI7 C7 H25 SINGLE n 1.092 0.0100 0.982 0.0163 +SI7 C6 H26 SINGLE n 1.092 0.0100 0.980 0.0163 +SI7 C6 H27 SINGLE n 1.092 0.0100 0.980 0.0163 +SI7 C5 H28 SINGLE n 1.092 0.0100 1.000 0.0100 +SI7 C4 H29 SINGLE n 1.092 0.0100 0.987 0.0184 +SI7 N2 H30 SINGLE n 1.013 0.0120 0.863 0.0172 +SI7 C3 H31 SINGLE n 1.092 0.0100 0.990 0.0100 +SI7 C3 H32 SINGLE n 1.092 0.0100 0.990 0.0100 +SI7 C2 H33 SINGLE n 1.092 0.0100 0.987 0.0184 +SI7 N1 H34 SINGLE n 1.013 0.0120 0.863 0.0172 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +SI7 CU1 N5 C16 121.0210 5.0 +SI7 CU1 N5 C15 121.0210 5.0 +SI7 CU1 N6 C23 121.0210 5.0 +SI7 CU1 N6 C22 121.0210 5.0 +SI7 CU1 N4 C13 109.47 5.0 +SI7 CU1 N4 C12 109.47 5.0 +SI7 CU1 N4 C20 109.47 5.0 +SI7 C23 N6 C22 117.958 1.50 +SI7 C24 C23 N6 123.607 1.50 +SI7 C24 C23 H1 118.470 1.50 +SI7 N6 C23 H1 117.931 1.50 +SI7 C23 C24 C25 118.416 1.50 +SI7 C23 C24 H2 120.724 1.50 +SI7 C25 C24 H2 120.859 1.50 +SI7 C24 C25 C26 119.034 1.50 +SI7 C24 C25 H3 120.498 1.50 +SI7 C26 C25 H3 120.467 1.50 +SI7 C25 C26 C22 119.320 1.50 +SI7 C25 C26 H4 120.564 1.50 +SI7 C22 C26 H4 120.117 1.50 +SI7 N6 C22 C26 121.656 1.50 +SI7 N6 C22 C21 116.715 1.50 +SI7 C26 C22 C21 121.629 1.89 +SI7 C22 C21 C20 111.100 1.50 +SI7 C22 C21 H5 109.126 1.50 +SI7 C22 C21 H6 109.126 1.50 +SI7 C20 C21 H5 109.564 1.50 +SI7 C20 C21 H6 109.564 1.50 +SI7 H5 C21 H6 107.895 1.50 +SI7 N4 C20 C21 114.325 3.00 +SI7 N4 C20 H7 108.350 1.50 +SI7 N4 C20 H8 108.350 1.50 +SI7 C21 C20 H7 108.636 1.50 +SI7 C21 C20 H8 108.636 1.50 +SI7 H7 C20 H8 107.729 1.50 +SI7 C13 N4 C12 112.624 3.00 +SI7 C13 N4 C20 112.624 3.00 +SI7 C12 N4 C20 112.624 3.00 +SI7 C16 N5 C15 117.958 1.50 +SI7 C17 C16 N5 123.607 1.50 +SI7 C17 C16 H9 118.470 1.50 +SI7 N5 C16 H9 117.931 1.50 +SI7 C18 C17 C16 118.416 1.50 +SI7 C18 C17 H10 120.859 1.50 +SI7 C16 C17 H10 120.724 1.50 +SI7 C17 C18 C19 119.034 1.50 +SI7 C17 C18 H11 120.498 1.50 +SI7 C19 C18 H11 120.467 1.50 +SI7 C18 C19 C15 119.320 1.50 +SI7 C18 C19 H12 120.564 1.50 +SI7 C15 C19 H12 120.117 1.50 +SI7 C19 C15 N5 121.656 1.50 +SI7 C19 C15 C14 121.629 1.89 +SI7 N5 C15 C14 116.715 1.50 +SI7 C15 C14 C13 111.100 1.50 +SI7 C15 C14 H13 109.126 1.50 +SI7 C15 C14 H36 109.126 1.50 +SI7 C13 C14 H13 109.564 1.50 +SI7 C13 C14 H36 109.564 1.50 +SI7 H13 C14 H36 107.895 1.50 +SI7 C14 C13 N4 114.325 3.00 +SI7 C14 C13 H14 108.636 1.50 +SI7 C14 C13 H37 108.636 1.50 +SI7 N4 C13 H14 108.350 1.50 +SI7 N4 C13 H37 108.350 1.50 +SI7 H14 C13 H37 107.729 1.50 +SI7 N4 C12 C11 112.766 3.00 +SI7 N4 C12 H15 109.141 1.50 +SI7 N4 C12 H16 109.141 1.50 +SI7 C11 C12 H15 108.988 1.50 +SI7 C11 C12 H16 108.988 1.50 +SI7 H15 C12 H16 107.919 1.50 +SI7 C12 C11 N3 110.875 3.00 +SI7 C12 C11 H17 109.465 1.50 +SI7 C12 C11 H18 109.465 1.50 +SI7 N3 C11 H17 109.159 1.50 +SI7 N3 C11 H18 109.159 1.50 +SI7 H17 C11 H18 107.969 1.50 +SI7 C11 N3 C10 123.124 2.41 +SI7 C11 N3 H19 118.948 2.54 +SI7 C10 N3 H19 117.928 3.00 +SI7 O2 C10 N3 121.672 1.50 +SI7 O2 C10 C9 121.605 1.50 +SI7 N3 C10 C9 116.724 2.00 +SI7 C10 C9 C8 112.779 1.69 +SI7 C10 C9 H20 108.933 1.50 +SI7 C10 C9 H21 108.933 1.50 +SI7 C8 C9 H20 108.951 1.50 +SI7 C8 C9 H21 108.951 1.50 +SI7 H20 C9 H21 107.827 1.56 +SI7 C9 C8 C7 113.986 3.00 +SI7 C9 C8 H22 108.843 1.50 +SI7 C9 C8 H23 108.843 1.50 +SI7 C7 C8 H22 108.606 1.80 +SI7 C7 C8 H23 108.606 1.80 +SI7 H22 C8 H23 107.566 1.82 +SI7 C8 C7 C6 112.579 3.00 +SI7 C8 C7 H24 108.661 1.50 +SI7 C8 C7 H25 108.661 1.50 +SI7 C6 C7 H24 109.093 1.50 +SI7 C6 C7 H25 109.093 1.50 +SI7 H24 C7 H25 107.572 1.94 +SI7 C7 C6 C5 114.367 3.00 +SI7 C7 C6 H26 108.645 1.50 +SI7 C7 C6 H27 108.645 1.50 +SI7 C5 C6 H26 108.636 1.50 +SI7 C5 C6 H27 108.636 1.50 +SI7 H26 C6 H27 107.591 1.50 +SI7 C6 C5 C4 115.638 3.00 +SI7 C6 C5 S1 112.468 3.00 +SI7 C6 C5 H28 107.958 1.50 +SI7 C4 C5 S1 104.439 3.00 +SI7 C4 C5 H28 108.008 1.50 +SI7 S1 C5 H28 107.905 1.50 +SI7 C5 C4 N2 114.000 3.00 +SI7 C5 C4 C2 108.461 1.50 +SI7 C5 C4 H29 110.742 1.50 +SI7 N2 C4 C2 102.833 1.50 +SI7 N2 C4 H29 110.185 1.50 +SI7 C2 C4 H29 110.728 1.50 +SI7 C4 N2 C1 113.758 1.58 +SI7 C4 N2 H30 124.258 3.00 +SI7 C1 N2 H30 121.984 3.00 +SI7 C5 S1 C3 89.912 3.00 +SI7 S1 C3 C2 106.405 3.00 +SI7 S1 C3 H31 110.460 1.50 +SI7 S1 C3 H32 110.460 1.50 +SI7 C2 C3 H31 110.391 1.50 +SI7 C2 C3 H32 110.391 1.50 +SI7 H31 C3 H32 108.555 1.50 +SI7 C4 C2 C3 108.476 3.00 +SI7 C4 C2 N1 102.833 1.50 +SI7 C4 C2 H33 110.728 1.50 +SI7 C3 C2 N1 114.000 3.00 +SI7 C3 C2 H33 110.608 1.50 +SI7 N1 C2 H33 110.185 1.50 +SI7 C1 N1 C2 113.758 1.58 +SI7 C1 N1 H34 121.984 3.00 +SI7 C2 N1 H34 124.258 3.00 +SI7 N2 C1 O1 125.896 1.55 +SI7 N2 C1 N1 108.208 1.50 +SI7 O1 C1 N1 125.896 1.55 +SI7 N6 CU1 N4 115.52 14.69 +SI7 N6 CU1 O3 99.48 10.45 +SI7 N6 CU1 N5 115.52 14.69 +SI7 N4 CU1 O3 99.48 10.45 +SI7 N4 CU1 N5 115.52 14.69 +SI7 O3 CU1 N5 99.48 10.45 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +SI7 const_0 C24 C23 N6 C22 0.000 0.0 1 +SI7 const_1 C21 C22 N6 C23 180.000 0.0 1 +SI7 const_2 N5 C16 C17 C18 0.000 0.0 1 +SI7 const_3 C16 C17 C18 C19 0.000 0.0 1 +SI7 const_4 C17 C18 C19 C15 0.000 0.0 1 +SI7 const_5 C14 C15 C19 C18 180.000 0.0 1 +SI7 sp2_sp3_1 C19 C15 C14 C13 -90.000 20.0 6 +SI7 sp3_sp3_1 N4 C13 C14 C15 180.000 10.0 3 +SI7 sp3_sp3_2 N3 C11 C12 N4 180.000 10.0 3 +SI7 sp2_sp3_2 C10 N3 C11 C12 120.000 20.0 6 +SI7 sp2_sp2_1 O2 C10 N3 C11 0.000 5.0 2 +SI7 const_6 N6 C23 C24 C25 0.000 0.0 1 +SI7 sp2_sp3_3 O2 C10 C9 C8 120.000 20.0 6 +SI7 sp3_sp3_3 C7 C8 C9 C10 180.000 10.0 3 +SI7 sp3_sp3_4 C6 C7 C8 C9 180.000 10.0 3 +SI7 sp3_sp3_5 C5 C6 C7 C8 180.000 10.0 3 +SI7 sp3_sp3_6 C4 C5 C6 C7 180.000 10.0 3 +SI7 sp3_sp3_7 N2 C4 C5 C6 60.000 10.0 3 +SI7 sp3_sp3_8 C6 C5 S1 C3 60.000 10.0 3 +SI7 sp2_sp3_4 C1 N2 C4 C5 120.000 20.0 6 +SI7 sp3_sp3_9 C3 C2 C4 C5 -60.000 10.0 3 +SI7 sp2_sp2_2 O1 C1 N2 C4 180.000 5.0 1 +SI7 sp3_sp3_10 C2 C3 S1 C5 -60.000 10.0 3 +SI7 const_7 C23 C24 C25 C26 0.000 0.0 1 +SI7 sp3_sp3_11 C4 C2 C3 S1 60.000 10.0 3 +SI7 sp2_sp3_5 C1 N1 C2 C4 0.000 20.0 6 +SI7 sp2_sp2_3 O1 C1 N1 C2 180.000 5.0 1 +SI7 const_8 C24 C25 C26 C22 0.000 0.0 1 +SI7 const_9 C21 C22 C26 C25 180.000 0.0 1 +SI7 sp2_sp3_6 N6 C22 C21 C20 -90.000 20.0 6 +SI7 sp3_sp3_12 N4 C20 C21 C22 180.000 10.0 3 +SI7 sp3_sp3_13 C21 C20 N4 C13 180.000 10.0 3 +SI7 sp3_sp3_14 C14 C13 N4 C12 180.000 10.0 3 +SI7 sp3_sp3_15 C11 C12 N4 C13 -60.000 10.0 3 +SI7 const_10 C17 C16 N5 C15 0.000 0.0 1 +SI7 const_11 C14 C15 N5 C16 180.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +SI7 chir_1 N4 C12 C13 C20 both +SI7 chir_2 C5 S1 C4 C6 positive +SI7 chir_3 C4 N2 C5 C2 positive +SI7 chir_4 C2 N1 C3 C4 negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +SI7 plan-8 CU1 0.060 +SI7 plan-8 N5 0.060 +SI7 plan-8 C16 0.060 +SI7 plan-8 C15 0.060 +SI7 plan-9 CU1 0.060 +SI7 plan-9 N6 0.060 +SI7 plan-9 C23 0.060 +SI7 plan-9 C22 0.060 +SI7 plan-1 C21 0.020 +SI7 plan-1 C22 0.020 +SI7 plan-1 C23 0.020 +SI7 plan-1 C24 0.020 +SI7 plan-1 C25 0.020 +SI7 plan-1 C26 0.020 +SI7 plan-1 H1 0.020 +SI7 plan-1 H2 0.020 +SI7 plan-1 H3 0.020 +SI7 plan-1 H4 0.020 +SI7 plan-1 N6 0.020 +SI7 plan-2 C14 0.020 +SI7 plan-2 C15 0.020 +SI7 plan-2 C16 0.020 +SI7 plan-2 C17 0.020 +SI7 plan-2 C18 0.020 +SI7 plan-2 C19 0.020 +SI7 plan-2 H10 0.020 +SI7 plan-2 H11 0.020 +SI7 plan-2 H12 0.020 +SI7 plan-2 H9 0.020 +SI7 plan-2 N5 0.020 +SI7 plan-3 C10 0.020 +SI7 plan-3 C11 0.020 +SI7 plan-3 H19 0.020 +SI7 plan-3 N3 0.020 +SI7 plan-4 C10 0.020 +SI7 plan-4 C9 0.020 +SI7 plan-4 N3 0.020 +SI7 plan-4 O2 0.020 +SI7 plan-5 C1 0.020 +SI7 plan-5 C4 0.020 +SI7 plan-5 H30 0.020 +SI7 plan-5 N2 0.020 +SI7 plan-6 C1 0.020 +SI7 plan-6 C2 0.020 +SI7 plan-6 H34 0.020 +SI7 plan-6 N1 0.020 +SI7 plan-7 C1 0.020 +SI7 plan-7 N1 0.020 +SI7 plan-7 N2 0.020 +SI7 plan-7 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +SI7 ring-1 N6 YES +SI7 ring-1 C23 YES +SI7 ring-1 C24 YES +SI7 ring-1 C25 YES +SI7 ring-1 C26 YES +SI7 ring-1 C22 YES +SI7 ring-2 N5 YES +SI7 ring-2 C16 YES +SI7 ring-2 C17 YES +SI7 ring-2 C18 YES +SI7 ring-2 C19 YES +SI7 ring-2 C15 YES +SI7 ring-3 C5 NO +SI7 ring-3 C4 NO +SI7 ring-3 S1 NO +SI7 ring-3 C3 NO +SI7 ring-3 C2 NO +SI7 ring-4 C4 NO +SI7 ring-4 N2 NO +SI7 ring-4 C2 NO +SI7 ring-4 N1 NO +SI7 ring-4 C1 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SI7 acedrg 311 'dictionary generator' +SI7 'acedrg_database' 12 'data source' +SI7 rdkit 2019.09.1 'Chemoinformatics tool' +SI7 servalcat 0.4.93 'optimization tool' +SI7 metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/SI8.cif b/s/SI8.cif new file mode 100644 index 000000000..aa31b7a77 --- /dev/null +++ b/s/SI8.cif @@ -0,0 +1,580 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +SI8 SI8 . NON-POLYMER 74 37 . + +data_comp_SI8 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +SI8 CU1 CU1 CU CU 1.00 24.225 25.112 -17.356 +SI8 N6 N6 N NRD6 1 22.999 26.207 -18.536 +SI8 C23 C23 C CR16 0 23.069 25.952 -19.852 +SI8 C24 C24 C CR16 0 22.259 26.543 -20.790 +SI8 C25 C25 C CR16 0 21.326 27.456 -20.366 +SI8 C26 C26 C CR16 0 21.233 27.745 -19.020 +SI8 C22 C22 C CR6 0 22.091 27.116 -18.118 +SI8 C21 C21 C CH2 0 21.981 27.421 -16.644 +SI8 C20 C20 C CH2 0 23.246 27.111 -15.833 +SI8 N4 N4 N N30 1 23.691 25.704 -15.516 +SI8 N5 N5 N NRD6 1 26.104 24.370 -17.217 +SI8 C16 C16 C CR16 0 26.540 23.320 -17.930 +SI8 C17 C17 C CR16 0 27.644 22.576 -17.589 +SI8 C18 C18 C CR16 0 28.353 22.930 -16.467 +SI8 C19 C19 C CR16 0 27.933 24.013 -15.720 +SI8 C15 C15 C CR6 0 26.800 24.722 -16.119 +SI8 C14 C14 C CH2 0 26.294 25.913 -15.351 +SI8 C13 C13 C CH2 0 24.944 25.637 -14.680 +SI8 C12 C12 C CH2 0 22.665 24.663 -15.149 +SI8 C11 C11 C CH2 0 21.933 24.830 -13.816 +SI8 N3 N3 N NH1 0 20.648 24.122 -13.750 +SI8 C10 C10 C C 0 19.479 24.565 -14.251 +SI8 O2 O2 O O 0 19.429 25.494 -15.070 +SI8 C9 C9 C CH2 0 18.201 23.968 -13.698 +SI8 C8 C8 C CH2 0 17.319 24.991 -12.973 +SI8 C7 C7 C CH2 0 17.852 25.552 -11.639 +SI8 C6 C6 C CH2 0 17.208 26.867 -11.180 +SI8 C5 C5 C CH1 0 17.874 27.576 -9.995 +SI8 C4 C4 C CH1 0 17.387 29.023 -9.624 +SI8 N2 N2 N NH1 0 15.955 29.235 -9.615 +SI8 S1 S1 S S2 0 17.679 26.664 -8.432 +SI8 C3 C3 C CH2 0 18.392 28.038 -7.539 +SI8 C2 C2 C CH1 0 17.768 29.296 -8.144 +SI8 N1 N1 N NH1 0 16.496 29.640 -7.546 +SI8 C1 C1 C CR5 0 15.466 29.579 -8.409 +SI8 O1 O1 O O 0 14.277 29.810 -8.143 +SI8 O3 O3 O OC -1 23.462 23.125 -17.784 +SI8 O4 O4 O OH1 0 22.172 23.198 -18.216 +SI8 H1 H1 H H 0 23.708 25.324 -20.145 +SI8 H2 H2 H H 0 22.344 26.328 -21.704 +SI8 H3 H3 H H 0 20.756 27.881 -20.987 +SI8 H4 H4 H H 0 20.607 28.362 -18.713 +SI8 H5 H5 H H 0 21.227 26.921 -16.278 +SI8 H6 H6 H H 0 21.772 28.372 -16.539 +SI8 H7 H7 H H 0 23.148 27.578 -14.974 +SI8 H8 H8 H H 0 23.989 27.549 -16.301 +SI8 H9 H9 H H 0 26.052 23.074 -18.698 +SI8 H10 H10 H H 0 27.910 21.841 -18.116 +SI8 H11 H11 H H 0 29.118 22.439 -16.210 +SI8 H12 H12 H H 0 28.399 24.270 -14.956 +SI8 H13 H13 H H 0 26.208 26.671 -15.964 +SI8 H14 H14 H H 0 26.950 26.160 -14.667 +SI8 H15 H15 H H 0 25.000 24.743 -14.276 +SI8 H16 H16 H H 0 24.845 26.272 -13.937 +SI8 H17 H17 H H 0 23.102 23.784 -15.143 +SI8 H18 H18 H H 0 21.990 24.629 -15.859 +SI8 H19 H19 H H 0 21.773 25.779 -13.649 +SI8 H20 H20 H H 0 22.508 24.499 -13.096 +SI8 H21 H21 H H 0 20.667 23.333 -13.367 +SI8 H22 H22 H H 0 18.421 23.241 -13.077 +SI8 H23 H23 H H 0 17.689 23.580 -14.439 +SI8 H24 H24 H H 0 16.446 24.576 -12.797 +SI8 H25 H25 H H 0 17.159 25.743 -13.585 +SI8 H26 H26 H H 0 18.823 25.687 -11.719 +SI8 H27 H27 H H 0 17.713 24.874 -10.943 +SI8 H28 H28 H H 0 16.275 26.684 -10.941 +SI8 H29 H29 H H 0 17.197 27.487 -11.940 +SI8 H30 H30 H H 0 18.854 27.633 -10.193 +SI8 H31 H31 H H 0 17.816 29.687 -10.214 +SI8 H32 H32 H H 0 15.443 29.168 -10.307 +SI8 H33 H33 H H 0 19.376 28.052 -7.647 +SI8 H34 H34 H H 0 18.179 27.974 -6.575 +SI8 H35 H35 H H 0 18.391 30.058 -8.079 +SI8 H36 H36 H H 0 16.390 29.863 -6.719 +SI8 H37 H37 H H 0 21.640 22.892 -17.601 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SI8 N6 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +SI8 C23 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +SI8 C24 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +SI8 C25 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +SI8 C26 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +SI8 C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>} +SI8 C21 C(C[6a]C[6a]N[6a])(CHHN)(H)2 +SI8 C20 C(CC[6a]HH)(NCC)(H)2 +SI8 N4 N(CCHH)3 +SI8 N5 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +SI8 C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +SI8 C17 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +SI8 C18 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +SI8 C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +SI8 C15 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>} +SI8 C14 C(C[6a]C[6a]N[6a])(CHHN)(H)2 +SI8 C13 C(CC[6a]HH)(NCC)(H)2 +SI8 C12 C(CHHN)(NCC)(H)2 +SI8 C11 C(CHHN)(NCH)(H)2 +SI8 N3 N(CCHH)(CCO)(H) +SI8 C10 C(CCHH)(NCH)(O) +SI8 O2 O(CCN) +SI8 C9 C(CCHH)(CNO)(H)2 +SI8 C8 C(CCHH)2(H)2 +SI8 C7 C(CC[5]HH)(CCHH)(H)2 +SI8 C6 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +SI8 C5 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +SI8 C4 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +SI8 N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +SI8 S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +SI8 C3 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +SI8 C2 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +SI8 N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +SI8 C1 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +SI8 O1 O(C[5]N[5]2) +SI8 O3 O(OH) +SI8 O4 O(H)(O) +SI8 H1 H(C[6a]C[6a]N[6a]) +SI8 H2 H(C[6a]C[6a]2) +SI8 H3 H(C[6a]C[6a]2) +SI8 H4 H(C[6a]C[6a]2) +SI8 H5 H(CC[6a]CH) +SI8 H6 H(CC[6a]CH) +SI8 H7 H(CCHN) +SI8 H8 H(CCHN) +SI8 H9 H(C[6a]C[6a]N[6a]) +SI8 H10 H(C[6a]C[6a]2) +SI8 H11 H(C[6a]C[6a]2) +SI8 H12 H(C[6a]C[6a]2) +SI8 H13 H(CC[6a]CH) +SI8 H14 H(CC[6a]CH) +SI8 H15 H(CCHN) +SI8 H16 H(CCHN) +SI8 H17 H(CCHN) +SI8 H18 H(CCHN) +SI8 H19 H(CCHN) +SI8 H20 H(CCHN) +SI8 H21 H(NCC) +SI8 H22 H(CCCH) +SI8 H23 H(CCCH) +SI8 H24 H(CCCH) +SI8 H25 H(CCCH) +SI8 H26 H(CCCH) +SI8 H27 H(CCCH) +SI8 H28 H(CC[5]CH) +SI8 H29 H(CC[5]CH) +SI8 H30 H(C[5]C[5,5]S[5]C) +SI8 H31 H(C[5,5]C[5,5]C[5]N[5]) +SI8 H32 H(N[5]C[5,5]C[5]) +SI8 H33 H(C[5]C[5,5]S[5]H) +SI8 H34 H(C[5]C[5,5]S[5]H) +SI8 H35 H(C[5,5]C[5,5]C[5]N[5]) +SI8 H36 H(N[5]C[5,5]C[5]) +SI8 H37 H(OO) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +SI8 N6 CU1 SINGLE n 2.01 0.07 2.01 0.07 +SI8 O3 CU1 SINGLE n 2.04 0.21 2.04 0.21 +SI8 CU1 N5 SINGLE n 2.01 0.07 2.01 0.07 +SI8 CU1 N4 SINGLE n 2.01 0.07 2.01 0.07 +SI8 C24 C25 DOUBLE y 1.373 0.0137 1.373 0.0137 +SI8 C23 C24 SINGLE y 1.373 0.0197 1.373 0.0197 +SI8 C25 C26 SINGLE y 1.381 0.0133 1.381 0.0133 +SI8 N6 C23 DOUBLE y 1.342 0.0111 1.342 0.0111 +SI8 C26 C22 DOUBLE y 1.394 0.0100 1.394 0.0100 +SI8 N6 C22 SINGLE y 1.347 0.0100 1.347 0.0100 +SI8 O3 O4 SINGLE n 1.362 0.0200 1.362 0.0200 +SI8 C22 C21 SINGLE n 1.503 0.0100 1.503 0.0100 +SI8 C16 C17 SINGLE y 1.373 0.0197 1.373 0.0197 +SI8 N5 C16 DOUBLE y 1.342 0.0111 1.342 0.0111 +SI8 C17 C18 DOUBLE y 1.373 0.0137 1.373 0.0137 +SI8 N5 C15 SINGLE y 1.347 0.0100 1.347 0.0100 +SI8 C21 C20 SINGLE n 1.528 0.0100 1.528 0.0100 +SI8 C18 C19 SINGLE y 1.381 0.0133 1.381 0.0133 +SI8 C20 N4 SINGLE n 1.469 0.0150 1.469 0.0150 +SI8 C19 C15 DOUBLE y 1.394 0.0100 1.394 0.0100 +SI8 C15 C14 SINGLE n 1.503 0.0100 1.503 0.0100 +SI8 N4 C12 SINGLE n 1.469 0.0152 1.469 0.0152 +SI8 N4 C13 SINGLE n 1.469 0.0150 1.469 0.0150 +SI8 C12 C11 SINGLE n 1.519 0.0138 1.519 0.0138 +SI8 C10 O2 DOUBLE n 1.234 0.0183 1.234 0.0183 +SI8 C14 C13 SINGLE n 1.528 0.0100 1.528 0.0100 +SI8 N3 C10 SINGLE n 1.338 0.0100 1.338 0.0100 +SI8 C10 C9 SINGLE n 1.510 0.0100 1.510 0.0100 +SI8 C11 N3 SINGLE n 1.457 0.0174 1.457 0.0174 +SI8 C9 C8 SINGLE n 1.517 0.0200 1.517 0.0200 +SI8 C8 C7 SINGLE n 1.521 0.0200 1.521 0.0200 +SI8 C7 C6 SINGLE n 1.530 0.0100 1.530 0.0100 +SI8 C6 C5 SINGLE n 1.519 0.0178 1.519 0.0178 +SI8 C5 C4 SINGLE n 1.556 0.0200 1.556 0.0200 +SI8 C5 S1 SINGLE n 1.818 0.0148 1.818 0.0148 +SI8 C4 N2 SINGLE n 1.446 0.0100 1.446 0.0100 +SI8 C4 C2 SINGLE n 1.547 0.0194 1.547 0.0194 +SI8 N2 C1 SINGLE n 1.346 0.0100 1.346 0.0100 +SI8 S1 C3 SINGLE n 1.787 0.0200 1.787 0.0200 +SI8 C1 O1 DOUBLE n 1.240 0.0100 1.240 0.0100 +SI8 N1 C1 SINGLE n 1.346 0.0100 1.346 0.0100 +SI8 C3 C2 SINGLE n 1.529 0.0100 1.529 0.0100 +SI8 C2 N1 SINGLE n 1.447 0.0100 1.447 0.0100 +SI8 C23 H1 SINGLE n 1.085 0.0150 0.943 0.0157 +SI8 C24 H2 SINGLE n 1.085 0.0150 0.943 0.0187 +SI8 C25 H3 SINGLE n 1.085 0.0150 0.944 0.0160 +SI8 C26 H4 SINGLE n 1.085 0.0150 0.931 0.0200 +SI8 C21 H5 SINGLE n 1.092 0.0100 0.979 0.0139 +SI8 C21 H6 SINGLE n 1.092 0.0100 0.979 0.0139 +SI8 C20 H7 SINGLE n 1.092 0.0100 0.981 0.0155 +SI8 C20 H8 SINGLE n 1.092 0.0100 0.981 0.0155 +SI8 C16 H9 SINGLE n 1.085 0.0150 0.943 0.0157 +SI8 C17 H10 SINGLE n 1.085 0.0150 0.943 0.0187 +SI8 C18 H11 SINGLE n 1.085 0.0150 0.944 0.0160 +SI8 C19 H12 SINGLE n 1.085 0.0150 0.931 0.0200 +SI8 C14 H13 SINGLE n 1.092 0.0100 0.979 0.0139 +SI8 C14 H14 SINGLE n 1.092 0.0100 0.979 0.0139 +SI8 C13 H15 SINGLE n 1.092 0.0100 0.981 0.0155 +SI8 C13 H16 SINGLE n 1.092 0.0100 0.981 0.0155 +SI8 C12 H17 SINGLE n 1.092 0.0100 0.981 0.0155 +SI8 C12 H18 SINGLE n 1.092 0.0100 0.981 0.0155 +SI8 C11 H19 SINGLE n 1.092 0.0100 0.979 0.0175 +SI8 C11 H20 SINGLE n 1.092 0.0100 0.979 0.0175 +SI8 N3 H21 SINGLE n 1.013 0.0120 0.874 0.0200 +SI8 C9 H22 SINGLE n 1.092 0.0100 0.981 0.0172 +SI8 C9 H23 SINGLE n 1.092 0.0100 0.981 0.0172 +SI8 C8 H24 SINGLE n 1.092 0.0100 0.982 0.0161 +SI8 C8 H25 SINGLE n 1.092 0.0100 0.982 0.0161 +SI8 C7 H26 SINGLE n 1.092 0.0100 0.982 0.0163 +SI8 C7 H27 SINGLE n 1.092 0.0100 0.982 0.0163 +SI8 C6 H28 SINGLE n 1.092 0.0100 0.980 0.0163 +SI8 C6 H29 SINGLE n 1.092 0.0100 0.980 0.0163 +SI8 C5 H30 SINGLE n 1.092 0.0100 1.000 0.0100 +SI8 C4 H31 SINGLE n 1.092 0.0100 0.987 0.0184 +SI8 N2 H32 SINGLE n 1.013 0.0120 0.863 0.0172 +SI8 C3 H33 SINGLE n 1.092 0.0100 0.990 0.0100 +SI8 C3 H34 SINGLE n 1.092 0.0100 0.990 0.0100 +SI8 C2 H35 SINGLE n 1.092 0.0100 0.987 0.0184 +SI8 N1 H36 SINGLE n 1.013 0.0120 0.863 0.0172 +SI8 O4 H37 SINGLE n 0.966 0.0059 0.868 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +SI8 CU1 N6 C23 121.0210 5.0 +SI8 CU1 N6 C22 121.0210 5.0 +SI8 CU1 O3 O4 109.47 5.0 +SI8 CU1 N5 C16 121.0210 5.0 +SI8 CU1 N5 C15 121.0210 5.0 +SI8 CU1 N4 C20 109.47 5.0 +SI8 CU1 N4 C12 109.47 5.0 +SI8 CU1 N4 C13 109.47 5.0 +SI8 C23 N6 C22 117.958 1.50 +SI8 C24 C23 N6 123.607 1.50 +SI8 C24 C23 H1 118.470 1.50 +SI8 N6 C23 H1 117.931 1.50 +SI8 C25 C24 C23 118.416 1.50 +SI8 C25 C24 H2 120.859 1.50 +SI8 C23 C24 H2 120.724 1.50 +SI8 C24 C25 C26 119.034 1.50 +SI8 C24 C25 H3 120.498 1.50 +SI8 C26 C25 H3 120.467 1.50 +SI8 C25 C26 C22 119.320 1.50 +SI8 C25 C26 H4 120.564 1.50 +SI8 C22 C26 H4 120.117 1.50 +SI8 C26 C22 N6 121.656 1.50 +SI8 C26 C22 C21 121.629 1.89 +SI8 N6 C22 C21 116.715 1.50 +SI8 C22 C21 C20 111.100 1.50 +SI8 C22 C21 H5 109.126 1.50 +SI8 C22 C21 H6 109.126 1.50 +SI8 C20 C21 H5 109.564 1.50 +SI8 C20 C21 H6 109.564 1.50 +SI8 H5 C21 H6 107.895 1.50 +SI8 C21 C20 N4 114.325 3.00 +SI8 C21 C20 H7 108.636 1.50 +SI8 C21 C20 H8 108.636 1.50 +SI8 N4 C20 H7 108.350 1.50 +SI8 N4 C20 H8 108.350 1.50 +SI8 H7 C20 H8 107.729 1.50 +SI8 C20 N4 C12 112.624 3.00 +SI8 C20 N4 C13 112.624 3.00 +SI8 C12 N4 C13 112.624 3.00 +SI8 C16 N5 C15 117.958 1.50 +SI8 C17 C16 N5 123.607 1.50 +SI8 C17 C16 H9 118.470 1.50 +SI8 N5 C16 H9 117.931 1.50 +SI8 C16 C17 C18 118.416 1.50 +SI8 C16 C17 H10 120.724 1.50 +SI8 C18 C17 H10 120.859 1.50 +SI8 C17 C18 C19 119.034 1.50 +SI8 C17 C18 H11 120.498 1.50 +SI8 C19 C18 H11 120.467 1.50 +SI8 C18 C19 C15 119.320 1.50 +SI8 C18 C19 H12 120.564 1.50 +SI8 C15 C19 H12 120.117 1.50 +SI8 N5 C15 C19 121.656 1.50 +SI8 N5 C15 C14 116.715 1.50 +SI8 C19 C15 C14 121.629 1.89 +SI8 C15 C14 C13 111.100 1.50 +SI8 C15 C14 H13 109.126 1.50 +SI8 C15 C14 H14 109.126 1.50 +SI8 C13 C14 H13 109.564 1.50 +SI8 C13 C14 H14 109.564 1.50 +SI8 H13 C14 H14 107.895 1.50 +SI8 N4 C13 C14 114.325 3.00 +SI8 N4 C13 H15 108.350 1.50 +SI8 N4 C13 H16 108.350 1.50 +SI8 C14 C13 H15 108.636 1.50 +SI8 C14 C13 H16 108.636 1.50 +SI8 H15 C13 H16 107.729 1.50 +SI8 N4 C12 C11 112.766 3.00 +SI8 N4 C12 H17 109.141 1.50 +SI8 N4 C12 H18 109.141 1.50 +SI8 C11 C12 H17 108.988 1.50 +SI8 C11 C12 H18 108.988 1.50 +SI8 H17 C12 H18 107.919 1.50 +SI8 C12 C11 N3 110.875 3.00 +SI8 C12 C11 H19 109.465 1.50 +SI8 C12 C11 H20 109.465 1.50 +SI8 N3 C11 H19 109.159 1.50 +SI8 N3 C11 H20 109.159 1.50 +SI8 H19 C11 H20 107.969 1.50 +SI8 C10 N3 C11 123.124 2.41 +SI8 C10 N3 H21 117.928 3.00 +SI8 C11 N3 H21 118.948 2.54 +SI8 O2 C10 N3 121.672 1.50 +SI8 O2 C10 C9 121.605 1.50 +SI8 N3 C10 C9 116.724 2.00 +SI8 C10 C9 C8 112.779 1.69 +SI8 C10 C9 H22 108.933 1.50 +SI8 C10 C9 H23 108.933 1.50 +SI8 C8 C9 H22 108.951 1.50 +SI8 C8 C9 H23 108.951 1.50 +SI8 H22 C9 H23 107.827 1.56 +SI8 C9 C8 C7 113.986 3.00 +SI8 C9 C8 H24 108.843 1.50 +SI8 C9 C8 H25 108.843 1.50 +SI8 C7 C8 H24 108.606 1.80 +SI8 C7 C8 H25 108.606 1.80 +SI8 H24 C8 H25 107.566 1.82 +SI8 C8 C7 C6 112.579 3.00 +SI8 C8 C7 H26 108.661 1.50 +SI8 C8 C7 H27 108.661 1.50 +SI8 C6 C7 H26 109.093 1.50 +SI8 C6 C7 H27 109.093 1.50 +SI8 H26 C7 H27 107.572 1.94 +SI8 C7 C6 C5 114.367 3.00 +SI8 C7 C6 H28 108.645 1.50 +SI8 C7 C6 H29 108.645 1.50 +SI8 C5 C6 H28 108.636 1.50 +SI8 C5 C6 H29 108.636 1.50 +SI8 H28 C6 H29 107.591 1.50 +SI8 C6 C5 C4 115.638 3.00 +SI8 C6 C5 S1 112.468 3.00 +SI8 C6 C5 H30 107.958 1.50 +SI8 C4 C5 S1 104.439 3.00 +SI8 C4 C5 H30 108.008 1.50 +SI8 S1 C5 H30 107.905 1.50 +SI8 C5 C4 N2 114.000 3.00 +SI8 C5 C4 C2 108.461 1.50 +SI8 C5 C4 H31 110.742 1.50 +SI8 N2 C4 C2 102.833 1.50 +SI8 N2 C4 H31 110.185 1.50 +SI8 C2 C4 H31 110.728 1.50 +SI8 C4 N2 C1 113.758 1.58 +SI8 C4 N2 H32 124.258 3.00 +SI8 C1 N2 H32 121.984 3.00 +SI8 C5 S1 C3 89.912 3.00 +SI8 S1 C3 C2 106.405 3.00 +SI8 S1 C3 H33 110.460 1.50 +SI8 S1 C3 H34 110.460 1.50 +SI8 C2 C3 H33 110.391 1.50 +SI8 C2 C3 H34 110.391 1.50 +SI8 H33 C3 H34 108.555 1.50 +SI8 C4 C2 C3 108.476 3.00 +SI8 C4 C2 N1 102.833 1.50 +SI8 C4 C2 H35 110.728 1.50 +SI8 C3 C2 N1 114.000 3.00 +SI8 C3 C2 H35 110.608 1.50 +SI8 N1 C2 H35 110.185 1.50 +SI8 C1 N1 C2 113.758 1.58 +SI8 C1 N1 H36 121.984 3.00 +SI8 C2 N1 H36 124.258 3.00 +SI8 N2 C1 O1 125.896 1.55 +SI8 N2 C1 N1 108.208 1.50 +SI8 O1 C1 N1 125.896 1.55 +SI8 O3 O4 H37 109.712 3.00 +SI8 N4 CU1 N5 115.52 14.69 +SI8 N4 CU1 O3 99.48 10.45 +SI8 N4 CU1 N6 115.52 14.69 +SI8 N5 CU1 O3 99.48 10.45 +SI8 N5 CU1 N6 115.52 14.69 +SI8 O3 CU1 N6 99.48 10.45 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +SI8 const_0 C24 C23 N6 C22 0.000 0.0 1 +SI8 const_1 C21 C22 N6 C23 180.000 0.0 1 +SI8 const_2 N5 C16 C17 C18 0.000 0.0 1 +SI8 const_3 C16 C17 C18 C19 0.000 0.0 1 +SI8 const_4 C17 C18 C19 C15 0.000 0.0 1 +SI8 const_5 C14 C15 C19 C18 180.000 0.0 1 +SI8 sp2_sp3_1 N5 C15 C14 C13 -90.000 20.0 6 +SI8 sp3_sp3_1 N4 C13 C14 C15 180.000 10.0 3 +SI8 sp3_sp3_2 N3 C11 C12 N4 180.000 10.0 3 +SI8 sp2_sp3_2 C10 N3 C11 C12 120.000 20.0 6 +SI8 sp2_sp2_1 O2 C10 N3 C11 0.000 5.0 2 +SI8 const_6 N6 C23 C24 C25 0.000 0.0 1 +SI8 sp2_sp3_3 O2 C10 C9 C8 120.000 20.0 6 +SI8 sp3_sp3_3 C7 C8 C9 C10 180.000 10.0 3 +SI8 sp3_sp3_4 C6 C7 C8 C9 180.000 10.0 3 +SI8 sp3_sp3_5 C5 C6 C7 C8 180.000 10.0 3 +SI8 sp3_sp3_6 C4 C5 C6 C7 180.000 10.0 3 +SI8 sp3_sp3_7 N2 C4 C5 C6 60.000 10.0 3 +SI8 sp3_sp3_8 C6 C5 S1 C3 60.000 10.0 3 +SI8 sp2_sp3_4 C1 N2 C4 C5 120.000 20.0 6 +SI8 sp3_sp3_9 C3 C2 C4 C5 -60.000 10.0 3 +SI8 sp2_sp2_2 O1 C1 N2 C4 180.000 5.0 1 +SI8 sp3_sp3_10 C2 C3 S1 C5 -60.000 10.0 3 +SI8 const_7 C23 C24 C25 C26 0.000 0.0 1 +SI8 sp3_sp3_11 C4 C2 C3 S1 60.000 10.0 3 +SI8 sp2_sp3_5 C1 N1 C2 C4 0.000 20.0 6 +SI8 sp2_sp2_3 O1 C1 N1 C2 180.000 5.0 1 +SI8 const_8 C24 C25 C26 C22 0.000 0.0 1 +SI8 const_9 C21 C22 C26 C25 180.000 0.0 1 +SI8 sp2_sp3_6 C26 C22 C21 C20 -90.000 20.0 6 +SI8 sp3_sp3_12 N4 C20 C21 C22 180.000 10.0 3 +SI8 sp3_sp3_13 C21 C20 N4 C12 180.000 10.0 3 +SI8 sp3_sp3_14 C14 C13 N4 C20 180.000 10.0 3 +SI8 sp3_sp3_15 C11 C12 N4 C20 -60.000 10.0 3 +SI8 const_10 C17 C16 N5 C15 0.000 0.0 1 +SI8 const_11 C14 C15 N5 C16 180.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +SI8 chir_1 N4 C12 C20 C13 both +SI8 chir_2 C5 S1 C4 C6 positive +SI8 chir_3 C4 N2 C5 C2 positive +SI8 chir_4 C2 N1 C3 C4 negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +SI8 plan-8 CU1 0.060 +SI8 plan-8 N6 0.060 +SI8 plan-8 C23 0.060 +SI8 plan-8 C22 0.060 +SI8 plan-9 CU1 0.060 +SI8 plan-9 N5 0.060 +SI8 plan-9 C16 0.060 +SI8 plan-9 C15 0.060 +SI8 plan-1 C21 0.020 +SI8 plan-1 C22 0.020 +SI8 plan-1 C23 0.020 +SI8 plan-1 C24 0.020 +SI8 plan-1 C25 0.020 +SI8 plan-1 C26 0.020 +SI8 plan-1 H1 0.020 +SI8 plan-1 H2 0.020 +SI8 plan-1 H3 0.020 +SI8 plan-1 H4 0.020 +SI8 plan-1 N6 0.020 +SI8 plan-2 C14 0.020 +SI8 plan-2 C15 0.020 +SI8 plan-2 C16 0.020 +SI8 plan-2 C17 0.020 +SI8 plan-2 C18 0.020 +SI8 plan-2 C19 0.020 +SI8 plan-2 H10 0.020 +SI8 plan-2 H11 0.020 +SI8 plan-2 H12 0.020 +SI8 plan-2 H9 0.020 +SI8 plan-2 N5 0.020 +SI8 plan-3 C10 0.020 +SI8 plan-3 C11 0.020 +SI8 plan-3 H21 0.020 +SI8 plan-3 N3 0.020 +SI8 plan-4 C10 0.020 +SI8 plan-4 C9 0.020 +SI8 plan-4 N3 0.020 +SI8 plan-4 O2 0.020 +SI8 plan-5 C1 0.020 +SI8 plan-5 C4 0.020 +SI8 plan-5 H32 0.020 +SI8 plan-5 N2 0.020 +SI8 plan-6 C1 0.020 +SI8 plan-6 C2 0.020 +SI8 plan-6 H36 0.020 +SI8 plan-6 N1 0.020 +SI8 plan-7 C1 0.020 +SI8 plan-7 N1 0.020 +SI8 plan-7 N2 0.020 +SI8 plan-7 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +SI8 ring-1 N6 YES +SI8 ring-1 C23 YES +SI8 ring-1 C24 YES +SI8 ring-1 C25 YES +SI8 ring-1 C26 YES +SI8 ring-1 C22 YES +SI8 ring-2 N5 YES +SI8 ring-2 C16 YES +SI8 ring-2 C17 YES +SI8 ring-2 C18 YES +SI8 ring-2 C19 YES +SI8 ring-2 C15 YES +SI8 ring-3 C5 NO +SI8 ring-3 C4 NO +SI8 ring-3 S1 NO +SI8 ring-3 C3 NO +SI8 ring-3 C2 NO +SI8 ring-4 C4 NO +SI8 ring-4 N2 NO +SI8 ring-4 C2 NO +SI8 ring-4 N1 NO +SI8 ring-4 C1 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SI8 acedrg 311 'dictionary generator' +SI8 'acedrg_database' 12 'data source' +SI8 rdkit 2019.09.1 'Chemoinformatics tool' +SI8 servalcat 0.4.93 'optimization tool' +SI8 metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/SI9.cif b/s/SI9.cif new file mode 100644 index 000000000..665f87019 --- /dev/null +++ b/s/SI9.cif @@ -0,0 +1,598 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +SI9 SI9 "[CuII(biot-bu-dpea)]2+" NON-POLYMER 77 37 . + +data_comp_SI9 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +SI9 CU1 CU1 CU CU 0.00 27.167 24.250 -15.621 +SI9 O3 O3 O O 0 14.337 29.722 -8.174 +SI9 C9 C9 C CR5 0 15.536 29.557 -8.443 +SI9 N1 N1 N NH1 0 16.559 29.619 -7.571 +SI9 N2 N2 N NH1 0 16.045 29.295 -9.661 +SI9 C10 C10 C CH1 0 17.486 29.155 -9.672 +SI9 C8 C8 C CH1 0 17.846 29.355 -8.176 +SI9 C7 C7 C CH2 0 18.513 28.089 -7.638 +SI9 S1 S1 S S2 0 17.885 26.740 -8.629 +SI9 C6 C6 C CH1 0 18.047 27.760 -10.127 +SI9 C5 C5 C CH2 0 17.423 27.091 -11.358 +SI9 C4 C4 C CH2 0 18.187 25.907 -11.963 +SI9 C3 C3 C CH2 0 17.665 25.443 -13.333 +SI9 C2 C2 C CH2 0 18.447 24.320 -14.021 +SI9 C1 C1 C C 0 19.842 24.717 -14.462 +SI9 N6 N6 N NH1 0 20.868 23.928 -14.090 +SI9 O1 O1 O O 0 20.028 25.755 -15.120 +SI9 C28 C28 C CH2 0 22.294 24.200 -14.233 +SI9 C27 C27 C CH2 0 22.820 23.960 -15.652 +SI9 C12 C12 C CH2 0 24.327 24.159 -15.802 +SI9 C11 C11 C CH2 0 24.842 24.217 -17.243 +SI9 N3 N3 N N30 1 26.334 24.473 -17.415 +SI9 N5 N5 N NRD6 1 27.332 26.009 -14.770 +SI9 N4 N4 N NRD6 1 28.871 23.295 -15.877 +SI9 C26 C26 C CH2 0 26.806 25.881 -17.651 +SI9 C25 C25 C CH2 0 26.364 27.053 -16.764 +SI9 C24 C24 C CR6 0 27.121 27.147 -15.462 +SI9 C23 C23 C CR16 0 27.565 28.377 -14.974 +SI9 C22 C22 C CR16 0 28.242 28.429 -13.771 +SI9 C21 C21 C CR16 0 28.456 27.267 -13.073 +SI9 C20 C20 C CR16 0 27.981 26.092 -13.598 +SI9 C19 C19 C CH2 0 27.024 23.477 -18.307 +SI9 C18 C18 C CH2 0 27.572 22.223 -17.621 +SI9 C17 C17 C CR6 0 28.897 22.496 -16.960 +SI9 C16 C16 C CR16 0 30.094 21.972 -17.448 +SI9 C15 C15 C CR16 0 31.276 22.267 -16.797 +SI9 C14 C14 C CR16 0 31.246 23.075 -15.686 +SI9 C13 C13 C CR16 0 30.033 23.560 -15.261 +SI9 H1 H1 H H 0 16.440 29.799 -6.735 +SI9 H2 H2 H H 0 15.539 29.236 -10.358 +SI9 H3 H3 H H 0 17.884 29.875 -10.217 +SI9 H4 H4 H H 0 18.441 30.135 -8.062 +SI9 H5 H5 H H 0 19.497 28.153 -7.721 +SI9 H6 H6 H H 0 18.283 27.955 -6.684 +SI9 H7 H7 H H 0 19.024 27.876 -10.311 +SI9 H8 H8 H H 0 16.526 26.782 -11.113 +SI9 H9 H9 H H 0 17.314 27.775 -12.053 +SI9 H10 H10 H H 0 19.135 26.153 -12.057 +SI9 H11 H11 H H 0 18.144 25.149 -11.341 +SI9 H12 H12 H H 0 16.736 25.147 -13.219 +SI9 H13 H13 H H 0 17.647 26.219 -13.935 +SI9 H14 H14 H H 0 18.504 23.556 -13.407 +SI9 H15 H15 H H 0 17.942 24.026 -14.809 +SI9 H16 H16 H H 0 20.691 23.148 -13.731 +SI9 H17 H17 H H 0 22.464 25.132 -13.984 +SI9 H18 H18 H H 0 22.787 23.630 -13.606 +SI9 H19 H19 H H 0 22.596 23.042 -15.921 +SI9 H20 H20 H H 0 22.353 24.570 -16.266 +SI9 H21 H21 H H 0 24.583 24.992 -15.347 +SI9 H22 H22 H H 0 24.782 23.425 -15.337 +SI9 H23 H23 H H 0 24.606 23.369 -17.677 +SI9 H24 H24 H H 0 24.350 24.923 -17.718 +SI9 H25 H25 H H 0 26.558 26.115 -18.573 +SI9 H26 H26 H H 0 27.788 25.869 -17.622 +SI9 H27 H27 H H 0 25.409 26.975 -16.565 +SI9 H28 H28 H H 0 26.487 27.887 -17.262 +SI9 H29 H29 H H 0 27.411 29.155 -15.462 +SI9 H30 H30 H H 0 28.553 29.254 -13.433 +SI9 H31 H31 H H 0 28.915 27.275 -12.249 +SI9 H32 H32 H H 0 28.134 25.293 -13.121 +SI9 H33 H33 H H 0 26.398 23.192 -19.008 +SI9 H34 H34 H H 0 27.773 23.919 -18.763 +SI9 H35 H35 H H 0 27.677 21.507 -18.282 +SI9 H36 H36 H H 0 26.935 21.915 -16.944 +SI9 H37 H37 H H 0 30.093 21.426 -18.202 +SI9 H38 H38 H H 0 32.095 21.918 -17.111 +SI9 H39 H39 H H 0 32.039 23.291 -15.224 +SI9 H40 H40 H H 0 30.014 24.115 -14.500 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SI9 O3 O(C[5]N[5]2) +SI9 C9 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +SI9 N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +SI9 N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +SI9 C10 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +SI9 C8 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +SI9 C7 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +SI9 S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +SI9 C6 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +SI9 C5 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +SI9 C4 C(CC[5]HH)(CCHH)(H)2 +SI9 C3 C(CCHH)2(H)2 +SI9 C2 C(CCHH)(CNO)(H)2 +SI9 C1 C(CCHH)(NCH)(O) +SI9 N6 N(CCHH)(CCO)(H) +SI9 O1 O(CCN) +SI9 C28 C(CCHH)(NCH)(H)2 +SI9 C27 C(CCHH)(CHHN)(H)2 +SI9 C12 C(CCHH)(CHHN)(H)2 +SI9 C11 C(CCHH)(NCC)(H)2 +SI9 N3 N(CCHH)3 +SI9 N5 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +SI9 N4 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +SI9 C26 C(CC[6a]HH)(NCC)(H)2 +SI9 C25 C(C[6a]C[6a]N[6a])(CHHN)(H)2 +SI9 C24 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>} +SI9 C23 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +SI9 C22 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +SI9 C21 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +SI9 C20 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +SI9 C19 C(CC[6a]HH)(NCC)(H)2 +SI9 C18 C(C[6a]C[6a]N[6a])(CHHN)(H)2 +SI9 C17 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>} +SI9 C16 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +SI9 C15 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +SI9 C14 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +SI9 C13 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +SI9 H1 H(N[5]C[5,5]C[5]) +SI9 H2 H(N[5]C[5,5]C[5]) +SI9 H3 H(C[5,5]C[5,5]C[5]N[5]) +SI9 H4 H(C[5,5]C[5,5]C[5]N[5]) +SI9 H5 H(C[5]C[5,5]S[5]H) +SI9 H6 H(C[5]C[5,5]S[5]H) +SI9 H7 H(C[5]C[5,5]S[5]C) +SI9 H8 H(CC[5]CH) +SI9 H9 H(CC[5]CH) +SI9 H10 H(CCCH) +SI9 H11 H(CCCH) +SI9 H12 H(CCCH) +SI9 H13 H(CCCH) +SI9 H14 H(CCCH) +SI9 H15 H(CCCH) +SI9 H16 H(NCC) +SI9 H17 H(CCHN) +SI9 H18 H(CCHN) +SI9 H19 H(CCCH) +SI9 H20 H(CCCH) +SI9 H21 H(CCCH) +SI9 H22 H(CCCH) +SI9 H23 H(CCHN) +SI9 H24 H(CCHN) +SI9 H25 H(CCHN) +SI9 H26 H(CCHN) +SI9 H27 H(CC[6a]CH) +SI9 H28 H(CC[6a]CH) +SI9 H29 H(C[6a]C[6a]2) +SI9 H30 H(C[6a]C[6a]2) +SI9 H31 H(C[6a]C[6a]2) +SI9 H32 H(C[6a]C[6a]N[6a]) +SI9 H33 H(CCHN) +SI9 H34 H(CCHN) +SI9 H35 H(CC[6a]CH) +SI9 H36 H(CC[6a]CH) +SI9 H37 H(C[6a]C[6a]2) +SI9 H38 H(C[6a]C[6a]2) +SI9 H39 H(C[6a]C[6a]2) +SI9 H40 H(C[6a]C[6a]N[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +SI9 N3 CU1 SINGLE n 1.97 0.03 1.97 0.03 +SI9 N4 CU1 SINGLE n 1.97 0.03 1.97 0.03 +SI9 CU1 N5 SINGLE n 1.97 0.03 1.97 0.03 +SI9 C19 C18 SINGLE n 1.528 0.0100 1.528 0.0100 +SI9 N3 C19 SINGLE n 1.469 0.0150 1.469 0.0150 +SI9 C18 C17 SINGLE n 1.503 0.0100 1.503 0.0100 +SI9 N3 C26 SINGLE n 1.469 0.0150 1.469 0.0150 +SI9 C26 C25 SINGLE n 1.528 0.0100 1.528 0.0100 +SI9 C17 C16 SINGLE y 1.394 0.0100 1.394 0.0100 +SI9 C16 C15 DOUBLE y 1.381 0.0133 1.381 0.0133 +SI9 C11 N3 SINGLE n 1.479 0.0171 1.479 0.0171 +SI9 C12 C11 SINGLE n 1.518 0.0186 1.518 0.0186 +SI9 N4 C17 DOUBLE y 1.347 0.0100 1.347 0.0100 +SI9 C15 C14 SINGLE y 1.373 0.0137 1.373 0.0137 +SI9 C25 C24 SINGLE n 1.503 0.0100 1.503 0.0100 +SI9 C27 C12 SINGLE n 1.523 0.0111 1.523 0.0111 +SI9 C28 C27 SINGLE n 1.521 0.0200 1.521 0.0200 +SI9 N4 C13 SINGLE y 1.342 0.0111 1.342 0.0111 +SI9 C14 C13 DOUBLE y 1.373 0.0197 1.373 0.0197 +SI9 C24 C23 SINGLE y 1.394 0.0100 1.394 0.0100 +SI9 N5 C24 DOUBLE y 1.347 0.0100 1.347 0.0100 +SI9 C1 O1 DOUBLE n 1.234 0.0183 1.234 0.0183 +SI9 C23 C22 DOUBLE y 1.381 0.0133 1.381 0.0133 +SI9 N5 C20 SINGLE y 1.342 0.0111 1.342 0.0111 +SI9 N6 C28 SINGLE n 1.456 0.0106 1.456 0.0106 +SI9 C1 N6 SINGLE n 1.338 0.0100 1.338 0.0100 +SI9 C2 C1 SINGLE n 1.510 0.0100 1.510 0.0100 +SI9 C22 C21 SINGLE y 1.373 0.0137 1.373 0.0137 +SI9 C3 C2 SINGLE n 1.517 0.0200 1.517 0.0200 +SI9 C21 C20 DOUBLE y 1.373 0.0197 1.373 0.0197 +SI9 C4 C3 SINGLE n 1.521 0.0200 1.521 0.0200 +SI9 C5 C4 SINGLE n 1.530 0.0100 1.530 0.0100 +SI9 C6 C5 SINGLE n 1.519 0.0178 1.519 0.0178 +SI9 C10 C6 SINGLE n 1.556 0.0200 1.556 0.0200 +SI9 S1 C6 SINGLE n 1.818 0.0148 1.818 0.0148 +SI9 N2 C10 SINGLE n 1.446 0.0100 1.446 0.0100 +SI9 C9 N2 SINGLE n 1.346 0.0100 1.346 0.0100 +SI9 C10 C8 SINGLE n 1.547 0.0194 1.547 0.0194 +SI9 C7 S1 SINGLE n 1.787 0.0200 1.787 0.0200 +SI9 O3 C9 DOUBLE n 1.240 0.0100 1.240 0.0100 +SI9 C9 N1 SINGLE n 1.346 0.0100 1.346 0.0100 +SI9 C8 C7 SINGLE n 1.529 0.0100 1.529 0.0100 +SI9 N1 C8 SINGLE n 1.447 0.0100 1.447 0.0100 +SI9 N1 H1 SINGLE n 1.013 0.0120 0.863 0.0172 +SI9 N2 H2 SINGLE n 1.013 0.0120 0.863 0.0172 +SI9 C10 H3 SINGLE n 1.092 0.0100 0.987 0.0184 +SI9 C8 H4 SINGLE n 1.092 0.0100 0.987 0.0184 +SI9 C7 H5 SINGLE n 1.092 0.0100 0.990 0.0100 +SI9 C7 H6 SINGLE n 1.092 0.0100 0.990 0.0100 +SI9 C6 H7 SINGLE n 1.092 0.0100 1.000 0.0100 +SI9 C5 H8 SINGLE n 1.092 0.0100 0.980 0.0163 +SI9 C5 H9 SINGLE n 1.092 0.0100 0.980 0.0163 +SI9 C4 H10 SINGLE n 1.092 0.0100 0.982 0.0163 +SI9 C4 H11 SINGLE n 1.092 0.0100 0.982 0.0163 +SI9 C3 H12 SINGLE n 1.092 0.0100 0.982 0.0161 +SI9 C3 H13 SINGLE n 1.092 0.0100 0.982 0.0161 +SI9 C2 H14 SINGLE n 1.092 0.0100 0.981 0.0172 +SI9 C2 H15 SINGLE n 1.092 0.0100 0.981 0.0172 +SI9 N6 H16 SINGLE n 1.013 0.0120 0.874 0.0200 +SI9 C28 H17 SINGLE n 1.092 0.0100 0.979 0.0175 +SI9 C28 H18 SINGLE n 1.092 0.0100 0.979 0.0175 +SI9 C27 H19 SINGLE n 1.092 0.0100 0.982 0.0161 +SI9 C27 H20 SINGLE n 1.092 0.0100 0.982 0.0161 +SI9 C12 H21 SINGLE n 1.092 0.0100 0.982 0.0163 +SI9 C12 H22 SINGLE n 1.092 0.0100 0.982 0.0163 +SI9 C11 H23 SINGLE n 1.092 0.0100 0.980 0.0176 +SI9 C11 H24 SINGLE n 1.092 0.0100 0.980 0.0176 +SI9 C26 H25 SINGLE n 1.092 0.0100 0.981 0.0155 +SI9 C26 H26 SINGLE n 1.092 0.0100 0.981 0.0155 +SI9 C25 H27 SINGLE n 1.092 0.0100 0.979 0.0139 +SI9 C25 H28 SINGLE n 1.092 0.0100 0.979 0.0139 +SI9 C23 H29 SINGLE n 1.085 0.0150 0.931 0.0200 +SI9 C22 H30 SINGLE n 1.085 0.0150 0.944 0.0160 +SI9 C21 H31 SINGLE n 1.085 0.0150 0.943 0.0187 +SI9 C20 H32 SINGLE n 1.085 0.0150 0.943 0.0157 +SI9 C19 H33 SINGLE n 1.092 0.0100 0.981 0.0155 +SI9 C19 H34 SINGLE n 1.092 0.0100 0.981 0.0155 +SI9 C18 H35 SINGLE n 1.092 0.0100 0.979 0.0139 +SI9 C18 H36 SINGLE n 1.092 0.0100 0.979 0.0139 +SI9 C16 H37 SINGLE n 1.085 0.0150 0.931 0.0200 +SI9 C15 H38 SINGLE n 1.085 0.0150 0.944 0.0160 +SI9 C14 H39 SINGLE n 1.085 0.0150 0.943 0.0187 +SI9 C13 H40 SINGLE n 1.085 0.0150 0.943 0.0157 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +SI9 CU1 N3 C19 109.47 5.0 +SI9 CU1 N3 C26 109.47 5.0 +SI9 CU1 N3 C11 109.47 5.0 +SI9 CU1 N4 C17 121.0210 5.0 +SI9 CU1 N4 C13 121.0210 5.0 +SI9 CU1 N5 C24 121.0210 5.0 +SI9 CU1 N5 C20 121.0210 5.0 +SI9 N2 C9 O3 125.896 1.55 +SI9 N2 C9 N1 108.208 1.50 +SI9 O3 C9 N1 125.896 1.55 +SI9 C9 N1 C8 113.758 1.58 +SI9 C9 N1 H1 121.984 3.00 +SI9 C8 N1 H1 124.258 3.00 +SI9 C10 N2 C9 113.758 1.58 +SI9 C10 N2 H2 124.258 3.00 +SI9 C9 N2 H2 121.984 3.00 +SI9 C6 C10 N2 114.000 3.00 +SI9 C6 C10 C8 108.461 1.50 +SI9 C6 C10 H3 110.742 1.50 +SI9 N2 C10 C8 102.833 1.50 +SI9 N2 C10 H3 110.185 1.50 +SI9 C8 C10 H3 110.728 1.50 +SI9 C10 C8 C7 108.476 3.00 +SI9 C10 C8 N1 102.833 1.50 +SI9 C10 C8 H4 110.728 1.50 +SI9 C7 C8 N1 114.000 3.00 +SI9 C7 C8 H4 110.608 1.50 +SI9 N1 C8 H4 110.185 1.50 +SI9 S1 C7 C8 106.405 3.00 +SI9 S1 C7 H5 110.460 1.50 +SI9 S1 C7 H6 110.460 1.50 +SI9 C8 C7 H5 110.391 1.50 +SI9 C8 C7 H6 110.391 1.50 +SI9 H5 C7 H6 108.555 1.50 +SI9 C6 S1 C7 89.912 3.00 +SI9 C5 C6 C10 115.638 3.00 +SI9 C5 C6 S1 112.468 3.00 +SI9 C5 C6 H7 107.958 1.50 +SI9 C10 C6 S1 104.439 3.00 +SI9 C10 C6 H7 108.008 1.50 +SI9 S1 C6 H7 107.905 1.50 +SI9 C4 C5 C6 114.367 3.00 +SI9 C4 C5 H8 108.645 1.50 +SI9 C4 C5 H9 108.645 1.50 +SI9 C6 C5 H8 108.636 1.50 +SI9 C6 C5 H9 108.636 1.50 +SI9 H8 C5 H9 107.591 1.50 +SI9 C3 C4 C5 112.579 3.00 +SI9 C3 C4 H10 108.661 1.50 +SI9 C3 C4 H11 108.661 1.50 +SI9 C5 C4 H10 109.093 1.50 +SI9 C5 C4 H11 109.093 1.50 +SI9 H10 C4 H11 107.572 1.94 +SI9 C2 C3 C4 113.986 3.00 +SI9 C2 C3 H12 108.843 1.50 +SI9 C2 C3 H13 108.843 1.50 +SI9 C4 C3 H12 108.606 1.80 +SI9 C4 C3 H13 108.606 1.80 +SI9 H12 C3 H13 107.566 1.82 +SI9 C1 C2 C3 112.779 1.69 +SI9 C1 C2 H14 108.933 1.50 +SI9 C1 C2 H15 108.933 1.50 +SI9 C3 C2 H14 108.951 1.50 +SI9 C3 C2 H15 108.951 1.50 +SI9 H14 C2 H15 107.827 1.56 +SI9 O1 C1 N6 121.672 1.50 +SI9 O1 C1 C2 121.605 1.50 +SI9 N6 C1 C2 116.724 2.00 +SI9 C28 N6 C1 124.354 3.00 +SI9 C28 N6 H16 118.140 3.00 +SI9 C1 N6 H16 117.506 3.00 +SI9 C27 C28 N6 112.594 1.78 +SI9 C27 C28 H17 109.172 2.35 +SI9 C27 C28 H18 109.172 2.35 +SI9 N6 C28 H17 108.989 1.50 +SI9 N6 C28 H18 108.989 1.50 +SI9 H17 C28 H18 107.932 1.94 +SI9 C12 C27 C28 112.862 2.37 +SI9 C12 C27 H19 108.910 1.50 +SI9 C12 C27 H20 108.910 1.50 +SI9 C28 C27 H19 108.991 1.50 +SI9 C28 C27 H20 108.991 1.50 +SI9 H19 C27 H20 107.958 2.23 +SI9 C11 C12 C27 112.983 2.96 +SI9 C11 C12 H21 109.022 1.50 +SI9 C11 C12 H22 109.022 1.50 +SI9 C27 C12 H21 108.910 1.50 +SI9 C27 C12 H22 108.910 1.50 +SI9 H21 C12 H22 107.958 2.23 +SI9 N3 C11 C12 114.249 3.00 +SI9 N3 C11 H23 108.829 1.76 +SI9 N3 C11 H24 108.829 1.76 +SI9 C12 C11 H23 108.929 1.50 +SI9 C12 C11 H24 108.929 1.50 +SI9 H23 C11 H24 107.637 1.50 +SI9 C19 N3 C26 112.624 3.00 +SI9 C19 N3 C11 114.336 3.00 +SI9 C26 N3 C11 114.336 3.00 +SI9 C24 N5 C20 117.958 1.50 +SI9 C17 N4 C13 117.958 1.50 +SI9 N3 C26 C25 114.325 3.00 +SI9 N3 C26 H25 108.350 1.50 +SI9 N3 C26 H26 108.350 1.50 +SI9 C25 C26 H25 108.636 1.50 +SI9 C25 C26 H26 108.636 1.50 +SI9 H25 C26 H26 107.729 1.50 +SI9 C26 C25 C24 111.100 1.50 +SI9 C26 C25 H27 109.564 1.50 +SI9 C26 C25 H28 109.564 1.50 +SI9 C24 C25 H27 109.126 1.50 +SI9 C24 C25 H28 109.126 1.50 +SI9 H27 C25 H28 107.895 1.50 +SI9 C25 C24 C23 121.629 1.89 +SI9 C25 C24 N5 116.715 1.50 +SI9 C23 C24 N5 121.656 1.50 +SI9 C24 C23 C22 119.320 1.50 +SI9 C24 C23 H29 120.117 1.50 +SI9 C22 C23 H29 120.564 1.50 +SI9 C23 C22 C21 119.034 1.50 +SI9 C23 C22 H30 120.467 1.50 +SI9 C21 C22 H30 120.498 1.50 +SI9 C22 C21 C20 118.416 1.50 +SI9 C22 C21 H31 120.859 1.50 +SI9 C20 C21 H31 120.724 1.50 +SI9 N5 C20 C21 123.607 1.50 +SI9 N5 C20 H32 117.931 1.50 +SI9 C21 C20 H32 118.470 1.50 +SI9 C18 C19 N3 114.325 3.00 +SI9 C18 C19 H33 108.636 1.50 +SI9 C18 C19 H34 108.636 1.50 +SI9 N3 C19 H33 108.350 1.50 +SI9 N3 C19 H34 108.350 1.50 +SI9 H33 C19 H34 107.729 1.50 +SI9 C19 C18 C17 111.100 1.50 +SI9 C19 C18 H35 109.564 1.50 +SI9 C19 C18 H36 109.564 1.50 +SI9 C17 C18 H35 109.126 1.50 +SI9 C17 C18 H36 109.126 1.50 +SI9 H35 C18 H36 107.895 1.50 +SI9 C18 C17 C16 121.629 1.89 +SI9 C18 C17 N4 116.715 1.50 +SI9 C16 C17 N4 121.656 1.50 +SI9 C17 C16 C15 119.320 1.50 +SI9 C17 C16 H37 120.117 1.50 +SI9 C15 C16 H37 120.564 1.50 +SI9 C16 C15 C14 119.034 1.50 +SI9 C16 C15 H38 120.467 1.50 +SI9 C14 C15 H38 120.498 1.50 +SI9 C15 C14 C13 118.416 1.50 +SI9 C15 C14 H39 120.859 1.50 +SI9 C13 C14 H39 120.724 1.50 +SI9 N4 C13 C14 123.607 1.50 +SI9 N4 C13 H40 117.931 1.50 +SI9 C14 C13 H40 118.470 1.50 +SI9 N3 CU1 N4 109.6 10.83 +SI9 N3 CU1 N5 109.6 10.83 +SI9 N4 CU1 N5 109.6 10.83 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +SI9 sp3_sp3_1 C2 C3 C4 C5 180.000 10.0 3 +SI9 sp3_sp3_2 C1 C2 C3 C4 180.000 10.0 3 +SI9 sp2_sp3_1 O1 C1 C2 C3 120.000 20.0 6 +SI9 sp2_sp2_1 O1 C1 N6 C28 0.000 5.0 2 +SI9 sp2_sp3_2 C1 N6 C28 C27 120.000 20.0 6 +SI9 sp3_sp3_3 C12 C27 C28 N6 180.000 10.0 3 +SI9 sp3_sp3_4 C11 C12 C27 C28 180.000 10.0 3 +SI9 sp3_sp3_5 N3 C11 C12 C27 180.000 10.0 3 +SI9 sp3_sp3_6 C12 C11 N3 C19 -60.000 10.0 3 +SI9 sp2_sp2_2 O3 C9 N1 C8 180.000 5.0 1 +SI9 sp2_sp2_3 O3 C9 N2 C10 180.000 5.0 1 +SI9 sp3_sp3_7 C25 C26 N3 C19 180.000 10.0 3 +SI9 sp3_sp3_8 C18 C19 N3 C26 -60.000 10.0 3 +SI9 const_0 C25 C24 N5 C20 180.000 0.0 1 +SI9 const_1 C21 C20 N5 C24 0.000 0.0 1 +SI9 const_2 C18 C17 N4 C13 180.000 0.0 1 +SI9 const_3 C14 C13 N4 C17 0.000 0.0 1 +SI9 sp3_sp3_9 C24 C25 C26 N3 180.000 10.0 3 +SI9 sp2_sp3_3 C23 C24 C25 C26 -90.000 20.0 6 +SI9 const_4 C22 C23 C24 C25 180.000 0.0 1 +SI9 const_5 C21 C22 C23 C24 0.000 0.0 1 +SI9 const_6 C20 C21 C22 C23 0.000 0.0 1 +SI9 const_7 N5 C20 C21 C22 0.000 0.0 1 +SI9 sp2_sp3_4 C9 N1 C8 C10 0.000 20.0 6 +SI9 sp3_sp3_10 C17 C18 C19 N3 180.000 10.0 3 +SI9 sp2_sp3_5 C16 C17 C18 C19 -90.000 20.0 6 +SI9 const_8 C15 C16 C17 C18 180.000 0.0 1 +SI9 const_9 C14 C15 C16 C17 0.000 0.0 1 +SI9 const_10 C13 C14 C15 C16 0.000 0.0 1 +SI9 const_11 N4 C13 C14 C15 0.000 0.0 1 +SI9 sp2_sp3_6 C9 N2 C10 C6 120.000 20.0 6 +SI9 sp3_sp3_11 C6 C10 C8 C7 60.000 10.0 3 +SI9 sp3_sp3_12 N2 C10 C6 C5 60.000 10.0 3 +SI9 sp3_sp3_13 S1 C7 C8 C10 -60.000 10.0 3 +SI9 sp3_sp3_14 C8 C7 S1 C6 60.000 10.0 3 +SI9 sp3_sp3_15 C5 C6 S1 C7 180.000 10.0 3 +SI9 sp3_sp3_16 C4 C5 C6 C10 180.000 10.0 3 +SI9 sp3_sp3_17 C3 C4 C5 C6 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +SI9 chir_1 C10 N2 C6 C8 positive +SI9 chir_2 C8 N1 C7 C10 negative +SI9 chir_3 C6 S1 C10 C5 positive +SI9 chir_4 N3 C19 C26 C11 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +SI9 plan-8 CU1 0.060 +SI9 plan-8 N4 0.060 +SI9 plan-8 C17 0.060 +SI9 plan-8 C13 0.060 +SI9 plan-9 CU1 0.060 +SI9 plan-9 N5 0.060 +SI9 plan-9 C24 0.060 +SI9 plan-9 C20 0.060 +SI9 plan-1 C20 0.020 +SI9 plan-1 C21 0.020 +SI9 plan-1 C22 0.020 +SI9 plan-1 C23 0.020 +SI9 plan-1 C24 0.020 +SI9 plan-1 C25 0.020 +SI9 plan-1 H29 0.020 +SI9 plan-1 H30 0.020 +SI9 plan-1 H31 0.020 +SI9 plan-1 H32 0.020 +SI9 plan-1 N5 0.020 +SI9 plan-2 C13 0.020 +SI9 plan-2 C14 0.020 +SI9 plan-2 C15 0.020 +SI9 plan-2 C16 0.020 +SI9 plan-2 C17 0.020 +SI9 plan-2 C18 0.020 +SI9 plan-2 H37 0.020 +SI9 plan-2 H38 0.020 +SI9 plan-2 H39 0.020 +SI9 plan-2 H40 0.020 +SI9 plan-2 N4 0.020 +SI9 plan-3 C9 0.020 +SI9 plan-3 N1 0.020 +SI9 plan-3 N2 0.020 +SI9 plan-3 O3 0.020 +SI9 plan-4 C8 0.020 +SI9 plan-4 C9 0.020 +SI9 plan-4 H1 0.020 +SI9 plan-4 N1 0.020 +SI9 plan-5 C10 0.020 +SI9 plan-5 C9 0.020 +SI9 plan-5 H2 0.020 +SI9 plan-5 N2 0.020 +SI9 plan-6 C1 0.020 +SI9 plan-6 C2 0.020 +SI9 plan-6 N6 0.020 +SI9 plan-6 O1 0.020 +SI9 plan-7 C1 0.020 +SI9 plan-7 C28 0.020 +SI9 plan-7 H16 0.020 +SI9 plan-7 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +SI9 ring-1 C9 NO +SI9 ring-1 N1 NO +SI9 ring-1 N2 NO +SI9 ring-1 C10 NO +SI9 ring-1 C8 NO +SI9 ring-2 N5 YES +SI9 ring-2 C24 YES +SI9 ring-2 C23 YES +SI9 ring-2 C22 YES +SI9 ring-2 C21 YES +SI9 ring-2 C20 YES +SI9 ring-3 N4 YES +SI9 ring-3 C17 YES +SI9 ring-3 C16 YES +SI9 ring-3 C15 YES +SI9 ring-3 C14 YES +SI9 ring-3 C13 YES +SI9 ring-4 C10 NO +SI9 ring-4 C8 NO +SI9 ring-4 C7 NO +SI9 ring-4 S1 NO +SI9 ring-4 C6 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SI9 acedrg 311 'dictionary generator' +SI9 'acedrg_database' 12 'data source' +SI9 rdkit 2019.09.1 'Chemoinformatics tool' +SI9 servalcat 0.4.93 'optimization tool' +SI9 metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/SIK.cif b/s/SIK.cif new file mode 100644 index 000000000..e1b0012dd --- /dev/null +++ b/s/SIK.cif @@ -0,0 +1,1014 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +SIK SIK "Bis-biotinylated Iron-porphyrin" NON-POLYMER 132 76 . + +data_comp_SIK +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +SIK FE1 FE1 FE FE 4.00 10.684 28.938 -12.446 +SIK N1 N1 N NH1 0 15.295 29.546 2.539 +SIK C2 C2 C CH2 0 9.592 24.807 -1.739 +SIK C3 C3 C C 0 10.048 24.829 -3.183 +SIK O3 O3 O O 0 11.222 24.543 -3.469 +SIK C4 C4 C CH1 0 13.567 29.121 1.016 +SIK C5 C5 C CH2 0 11.896 27.083 0.581 +SIK C6 C6 C CH2 0 11.487 25.923 -0.340 +SIK O1 O1 O OH1 0 6.744 23.566 -5.217 +SIK C1 C1 C CH2 0 10.069 26.013 -0.930 +SIK C10 C10 C CR5 0 14.151 29.521 3.246 +SIK C11 C11 C CH1 0 9.381 25.165 -5.558 +SIK C12 C12 C CH2 0 9.242 23.748 -6.143 +SIK C13 C13 C C 0 8.490 26.173 -6.302 +SIK C14 C14 C CH2 0 8.000 27.347 -8.424 +SIK C15 C15 C C 0 8.739 27.890 -9.670 +SIK C16 C16 C CR5 0 9.906 28.744 -9.503 +SIK C17 C17 C CR5 0 11.627 29.966 -9.834 +SIK C18 C18 C CR15 0 11.372 30.019 -8.507 +SIK C19 C19 C CR15 0 10.296 29.283 -8.290 +SIK C20 C20 C C1 0 12.721 30.629 -10.392 +SIK C21 C21 C CR5 0 13.084 30.513 -11.735 +SIK C22 C22 C CR5 0 13.186 30.024 -13.817 +SIK C23 C23 C CR15 0 14.337 30.709 -13.471 +SIK C24 C24 C CR15 0 14.266 30.989 -12.181 +SIK C25 C25 C C 0 12.885 29.559 -15.168 +SIK C26 C26 C CR5 0 11.551 29.002 -15.375 +SIK C27 C27 C CR15 0 10.999 28.745 -16.617 +SIK C28 C28 C CR15 0 9.780 28.267 -16.426 +SIK C29 C29 C CR5 0 9.562 28.252 -15.091 +SIK C30 C30 C C1 0 8.359 27.783 -14.552 +SIK C31 C31 C CR5 0 8.124 27.655 -13.179 +SIK C32 C32 C CR15 0 7.002 27.068 -12.704 +SIK C33 C33 C CR15 0 7.082 27.085 -11.384 +SIK C34 C34 C CR5 0 8.290 27.667 -11.041 +SIK C35 C35 C CH2 0 13.931 29.704 -16.302 +SIK C36 C36 C C 0 13.574 31.832 -17.598 +SIK C37 C37 C CH1 0 13.997 33.311 -17.740 +SIK C38 C38 C CH2 0 12.941 34.415 -18.003 +SIK C39 C39 C C 0 14.997 33.153 -20.040 +SIK C40 C40 C CH2 0 16.178 33.552 -20.900 +SIK C41 C41 C CH2 0 16.969 32.362 -21.438 +SIK C42 C42 C CH2 0 18.019 31.761 -20.494 +SIK C43 C43 C CH2 0 18.798 30.578 -21.085 +SIK C44 C44 C CH1 0 19.833 29.912 -20.172 +SIK C45 C45 C CH2 0 22.127 29.594 -19.094 +SIK C46 C46 C CH1 0 21.765 28.316 -19.850 +SIK C47 C47 C CH1 0 20.424 28.522 -20.602 +SIK C48 C48 C CR5 0 22.130 28.094 -22.145 +SIK C7 C7 C CH1 0 13.268 27.730 0.350 +SIK C8 C8 C CH2 0 15.790 27.998 0.663 +SIK C9 C9 C CH1 0 15.106 29.283 1.130 +SIK N10 N10 N NH1 0 15.086 33.409 -18.710 +SIK N11 N11 N NH1 0 20.828 28.395 -21.987 +SIK N12 N12 N NH1 0 22.687 28.013 -20.923 +SIK N2 N2 N NH1 0 9.124 25.144 -4.122 +SIK N3 N3 N NH1 0 8.841 26.529 -7.549 +SIK N4 N4 N NRD5 -1 8.981 28.053 -12.182 +SIK N5 N5 N NH1 0 13.140 29.281 2.390 +SIK N6 N6 N NRD5 -1 10.734 29.182 -10.524 +SIK N7 N7 N NRD5 -1 12.361 29.871 -12.712 +SIK N8 N8 N NRD5 -1 10.638 28.711 -14.369 +SIK N9 N9 N NH1 0 14.213 31.093 -16.673 +SIK O10 O10 O O 0 10.654 33.440 -18.725 +SIK O11 O11 O O 0 13.983 32.673 -20.572 +SIK O12 O12 O O 0 22.711 27.915 -23.225 +SIK O2 O2 O O 0 7.105 23.657 -7.608 +SIK O4 O4 O O 0 14.044 29.697 4.469 +SIK O5 O5 O O 0 7.709 21.679 -6.314 +SIK O6 O6 O O 0 7.460 26.585 -5.744 +SIK O7 O7 O O 0 12.683 31.371 -18.327 +SIK O8 O8 O OH1 0 11.177 33.318 -16.355 +SIK O9 O9 O O 0 10.670 35.436 -17.325 +SIK S1 S1 S S2 0 14.622 26.677 0.957 +SIK S2 S2 S S3 0 7.596 23.110 -6.373 +SIK S3 S3 S S3 0 11.228 34.143 -17.611 +SIK S4 S4 S S2 0 21.321 30.936 -19.956 +SIK H1 H1 H H 0 16.059 29.706 2.908 +SIK H4 H4 H H 0 9.923 23.985 -1.317 +SIK H5 H5 H H 0 8.612 24.777 -1.709 +SIK H7 H7 H H 0 13.188 29.848 0.465 +SIK H8 H8 H H 0 11.873 26.753 1.504 +SIK H9 H9 H H 0 11.216 27.787 0.515 +SIK H11 H11 H H 0 12.125 25.858 -1.085 +SIK H10 H10 H H 0 11.557 25.084 0.168 +SIK H18 H18 H H 0 6.465 24.399 -5.241 +SIK H3 H3 H H 0 9.438 26.158 -0.192 +SIK H2 H2 H H 0 10.029 26.810 -1.503 +SIK H110 H110 H H 0 10.319 25.452 -5.694 +SIK H19 H19 H H 0 9.720 23.133 -5.547 +SIK H20 H20 H H 0 9.687 23.746 -7.017 +SIK H22 H22 H H 0 7.654 28.108 -7.910 +SIK H21 H21 H H 0 7.232 26.813 -8.702 +SIK H23 H23 H H 0 11.857 30.495 -7.854 +SIK H24 H24 H H 0 9.894 29.148 -7.448 +SIK H25 H25 H H 0 13.243 31.188 -9.831 +SIK H26 H26 H H 0 15.056 30.940 -14.032 +SIK H27 H27 H H 0 14.919 31.448 -11.680 +SIK H28 H28 H H 0 11.405 28.866 -17.458 +SIK H29 H29 H H 0 9.180 27.998 -17.102 +SIK H30 H30 H H 0 7.665 27.538 -15.150 +SIK H31 H31 H H 0 6.286 26.719 -13.209 +SIK H32 H32 H H 0 6.427 26.744 -10.800 +SIK H34 H34 H H 0 13.632 29.215 -17.093 +SIK H33 H33 H H 0 14.767 29.285 -16.006 +SIK H38 H38 H H 0 14.395 33.559 -16.868 +SIK H37 H37 H H 0 12.981 34.644 -18.955 +SIK H36 H36 H H 0 13.228 35.202 -17.492 +SIK H40 H40 H H 0 16.777 34.135 -20.385 +SIK H41 H41 H H 0 15.845 34.074 -21.661 +SIK H43 H43 H H 0 17.423 32.642 -22.264 +SIK H42 H42 H H 0 16.335 31.653 -21.685 +SIK H45 H45 H H 0 17.568 31.468 -19.672 +SIK H44 H44 H H 0 18.655 32.467 -20.244 +SIK H46 H46 H H 0 19.260 30.887 -21.893 +SIK H47 H47 H H 0 18.151 29.895 -21.364 +SIK H48 H48 H H 0 19.411 29.794 -19.273 +SIK H50 H50 H H 0 23.109 29.726 -19.087 +SIK H49 H49 H H 0 21.809 29.543 -18.157 +SIK H52 H52 H H 0 21.703 27.551 -19.230 +SIK H51 H51 H H 0 19.791 27.800 -20.375 +SIK H13 H13 H H 0 13.388 27.838 -0.637 +SIK H15 H15 H H 0 16.624 27.844 1.174 +SIK H14 H14 H H 0 16.015 28.055 -0.299 +SIK H16 H16 H H 0 15.416 30.053 0.596 +SIK H39 H39 H H 0 15.857 33.642 -18.367 +SIK H54 H54 H H 0 20.301 28.484 -22.665 +SIK H53 H53 H H 0 23.516 27.799 -20.809 +SIK H6 H6 H H 0 8.310 25.354 -3.876 +SIK H12 H12 H H 0 9.627 26.268 -7.874 +SIK H17 H17 H H 0 12.320 29.245 2.659 +SIK H35 H35 H H 0 14.905 31.450 -16.251 +SIK H55 H55 H H 0 11.557 33.687 -15.654 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SIK N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +SIK C2 C(CCHH)(CNO)(H)2 +SIK C3 C(CCHH)(NCH)(O) +SIK O3 O(CCN) +SIK C4 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +SIK C5 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +SIK C6 C(CC[5]HH)(CCHH)(H)2 +SIK O1 O(SCOO)(H) +SIK C1 C(CCHH)2(H)2 +SIK C10 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +SIK C11 C(CHHS)(CNO)(NCH)(H) +SIK C12 C(CCHN)(SO3)(H)2 +SIK C13 C(CCHN)(NCH)(O) +SIK C14 C(CC[5a]2)(NCH)(H)2 +SIK C15 C(C[5a]C[5a]N[5a])2(CHHN) +SIK C16 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]C){1|C<3>,1|H<1>} +SIK C17 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +SIK C18 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +SIK C19 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +SIK C20 C(C[5a]C[5a]N[5a])2(H) +SIK C21 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +SIK C22 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]C){1|C<3>,1|H<1>} +SIK C23 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +SIK C24 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +SIK C25 C(C[5a]C[5a]N[5a])2(CHHN) +SIK C26 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]C){1|C<3>,1|H<1>} +SIK C27 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +SIK C28 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +SIK C29 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +SIK C30 C(C[5a]C[5a]N[5a])2(H) +SIK C31 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +SIK C32 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +SIK C33 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +SIK C34 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]C){1|C<3>,1|H<1>} +SIK C35 C(CC[5a]2)(NCH)(H)2 +SIK C36 C(CCHN)(NCH)(O) +SIK C37 C(CHHS)(CNO)(NCH)(H) +SIK C38 C(CCHN)(SO3)(H)2 +SIK C39 C(CCHH)(NCH)(O) +SIK C40 C(CCHH)(CNO)(H)2 +SIK C41 C(CCHH)2(H)2 +SIK C42 C(CC[5]HH)(CCHH)(H)2 +SIK C43 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +SIK C44 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +SIK C45 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +SIK C46 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +SIK C47 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +SIK C48 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +SIK C7 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +SIK C8 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +SIK C9 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +SIK N10 N(CCCH)(CCO)(H) +SIK N11 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +SIK N12 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +SIK N2 N(CCCH)(CCO)(H) +SIK N3 N(CCHH)(CCO)(H) +SIK N4 N[5a](C[5a]C[5a]C)2{2|H<1>} +SIK N5 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +SIK N6 N[5a](C[5a]C[5a]C)2{2|H<1>} +SIK N7 N[5a](C[5a]C[5a]C)2{2|H<1>} +SIK N8 N[5a](C[5a]C[5a]C)2{2|H<1>} +SIK N9 N(CCHH)(CCO)(H) +SIK O10 O(SCOO) +SIK O11 O(CCN) +SIK O12 O(C[5]N[5]2) +SIK O2 O(SCOO) +SIK O4 O(C[5]N[5]2) +SIK O5 O(SCOO) +SIK O6 O(CCN) +SIK O7 O(CCN) +SIK O8 O(SCOO)(H) +SIK O9 O(SCOO) +SIK S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +SIK S2 S(CCHH)(OH)(O)2 +SIK S3 S(CCHH)(OH)(O)2 +SIK S4 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +SIK H1 H(N[5]C[5,5]C[5]) +SIK H4 H(CCCH) +SIK H5 H(CCCH) +SIK H7 H(C[5,5]C[5,5]C[5]N[5]) +SIK H8 H(CC[5]CH) +SIK H9 H(CC[5]CH) +SIK H11 H(CCCH) +SIK H10 H(CCCH) +SIK H18 H(OS) +SIK H3 H(CCCH) +SIK H2 H(CCCH) +SIK H110 H(CCCN) +SIK H19 H(CCHS) +SIK H20 H(CCHS) +SIK H22 H(CCHN) +SIK H21 H(CCHN) +SIK H23 H(C[5a]C[5a]2) +SIK H24 H(C[5a]C[5a]2) +SIK H25 H(CC[5a]2) +SIK H26 H(C[5a]C[5a]2) +SIK H27 H(C[5a]C[5a]2) +SIK H28 H(C[5a]C[5a]2) +SIK H29 H(C[5a]C[5a]2) +SIK H30 H(CC[5a]2) +SIK H31 H(C[5a]C[5a]2) +SIK H32 H(C[5a]C[5a]2) +SIK H34 H(CCHN) +SIK H33 H(CCHN) +SIK H38 H(CCCN) +SIK H37 H(CCHS) +SIK H36 H(CCHS) +SIK H40 H(CCCH) +SIK H41 H(CCCH) +SIK H43 H(CCCH) +SIK H42 H(CCCH) +SIK H45 H(CCCH) +SIK H44 H(CCCH) +SIK H46 H(CC[5]CH) +SIK H47 H(CC[5]CH) +SIK H48 H(C[5]C[5,5]S[5]C) +SIK H50 H(C[5]C[5,5]S[5]H) +SIK H49 H(C[5]C[5,5]S[5]H) +SIK H52 H(C[5,5]C[5,5]C[5]N[5]) +SIK H51 H(C[5,5]C[5,5]C[5]N[5]) +SIK H13 H(C[5]C[5,5]S[5]C) +SIK H15 H(C[5]C[5,5]S[5]H) +SIK H14 H(C[5]C[5,5]S[5]H) +SIK H16 H(C[5,5]C[5,5]C[5]N[5]) +SIK H39 H(NCC) +SIK H54 H(N[5]C[5,5]C[5]) +SIK H53 H(N[5]C[5,5]C[5]) +SIK H6 H(NCC) +SIK H12 H(NCC) +SIK H17 H(N[5]C[5,5]C[5]) +SIK H35 H(NCC) +SIK H55 H(OS) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +SIK N4 FE1 SINGLE n 1.92 0.01 1.92 0.01 +SIK FE1 N8 SINGLE n 1.92 0.01 1.92 0.01 +SIK FE1 N7 SINGLE n 1.92 0.01 1.92 0.01 +SIK FE1 N6 SINGLE n 1.92 0.01 1.92 0.01 +SIK C13 O6 DOUBLE n 1.235 0.0159 1.235 0.0159 +SIK C11 C13 SINGLE n 1.530 0.0115 1.530 0.0115 +SIK C13 N3 SINGLE n 1.328 0.0141 1.328 0.0141 +SIK C11 C12 SINGLE n 1.531 0.0125 1.531 0.0125 +SIK C11 N2 SINGLE n 1.451 0.0100 1.451 0.0100 +SIK C12 S2 SINGLE n 1.775 0.0109 1.775 0.0109 +SIK O5 S2 DOUBLE n 1.437 0.0100 1.437 0.0100 +SIK O2 S2 DOUBLE n 1.437 0.0100 1.437 0.0100 +SIK O1 S2 SINGLE n 1.503 0.0200 1.503 0.0200 +SIK C3 N2 SINGLE n 1.343 0.0101 1.343 0.0101 +SIK C3 O3 DOUBLE n 1.234 0.0183 1.234 0.0183 +SIK C2 C3 SINGLE n 1.510 0.0100 1.510 0.0100 +SIK C2 C1 SINGLE n 1.517 0.0200 1.517 0.0200 +SIK C6 C1 SINGLE n 1.521 0.0200 1.521 0.0200 +SIK C5 C6 SINGLE n 1.530 0.0100 1.530 0.0100 +SIK C5 C7 SINGLE n 1.519 0.0178 1.519 0.0178 +SIK C4 C7 SINGLE n 1.556 0.0200 1.556 0.0200 +SIK C7 S1 SINGLE n 1.818 0.0148 1.818 0.0148 +SIK C4 C9 SINGLE n 1.547 0.0194 1.547 0.0194 +SIK C4 N5 SINGLE n 1.446 0.0100 1.446 0.0100 +SIK C8 C9 SINGLE n 1.529 0.0100 1.529 0.0100 +SIK N1 C9 SINGLE n 1.447 0.0100 1.447 0.0100 +SIK C8 S1 SINGLE n 1.787 0.0200 1.787 0.0200 +SIK C10 N5 SINGLE n 1.346 0.0100 1.346 0.0100 +SIK C10 O4 DOUBLE n 1.240 0.0100 1.240 0.0100 +SIK N1 C10 SINGLE n 1.346 0.0100 1.346 0.0100 +SIK C14 N3 SINGLE n 1.459 0.0116 1.459 0.0116 +SIK C14 C15 SINGLE n 1.522 0.0168 1.522 0.0168 +SIK C15 C34 DOUBLE n 1.454 0.0200 1.454 0.0200 +SIK C15 C16 SINGLE n 1.454 0.0200 1.454 0.0200 +SIK C34 N4 SINGLE y 1.349 0.0200 1.349 0.0200 +SIK C33 C34 SINGLE y 1.370 0.0200 1.370 0.0200 +SIK C31 N4 SINGLE y 1.353 0.0200 1.353 0.0200 +SIK C29 N8 SINGLE y 1.353 0.0200 1.353 0.0200 +SIK C26 N8 SINGLE y 1.349 0.0200 1.349 0.0200 +SIK C22 N7 SINGLE y 1.349 0.0200 1.349 0.0200 +SIK C21 N7 SINGLE y 1.353 0.0200 1.353 0.0200 +SIK C17 N6 SINGLE y 1.353 0.0200 1.353 0.0200 +SIK C16 N6 SINGLE y 1.349 0.0200 1.349 0.0200 +SIK C32 C33 DOUBLE y 1.351 0.0167 1.351 0.0167 +SIK C31 C32 SINGLE y 1.370 0.0200 1.370 0.0200 +SIK C30 C31 DOUBLE n 1.434 0.0200 1.434 0.0200 +SIK C29 C30 SINGLE n 1.434 0.0200 1.434 0.0200 +SIK C28 C29 DOUBLE y 1.370 0.0200 1.370 0.0200 +SIK C27 C28 SINGLE y 1.351 0.0167 1.351 0.0167 +SIK C26 C27 DOUBLE y 1.370 0.0200 1.370 0.0200 +SIK C25 C26 SINGLE n 1.454 0.0200 1.454 0.0200 +SIK C22 C25 DOUBLE n 1.454 0.0200 1.454 0.0200 +SIK C25 C35 SINGLE n 1.522 0.0168 1.522 0.0168 +SIK C22 C23 SINGLE y 1.370 0.0200 1.370 0.0200 +SIK C23 C24 DOUBLE y 1.351 0.0167 1.351 0.0167 +SIK C21 C24 SINGLE y 1.370 0.0200 1.370 0.0200 +SIK C20 C21 DOUBLE n 1.434 0.0200 1.434 0.0200 +SIK C17 C20 SINGLE n 1.434 0.0200 1.434 0.0200 +SIK C17 C18 DOUBLE y 1.370 0.0200 1.370 0.0200 +SIK C18 C19 SINGLE y 1.351 0.0167 1.351 0.0167 +SIK C16 C19 DOUBLE y 1.370 0.0200 1.370 0.0200 +SIK C35 N9 SINGLE n 1.459 0.0116 1.459 0.0116 +SIK C36 N9 SINGLE n 1.328 0.0141 1.328 0.0141 +SIK C36 O7 DOUBLE n 1.235 0.0159 1.235 0.0159 +SIK C36 C37 SINGLE n 1.530 0.0115 1.530 0.0115 +SIK C37 C38 SINGLE n 1.531 0.0125 1.531 0.0125 +SIK C37 N10 SINGLE n 1.451 0.0100 1.451 0.0100 +SIK C38 S3 SINGLE n 1.775 0.0109 1.775 0.0109 +SIK O10 S3 DOUBLE n 1.437 0.0100 1.437 0.0100 +SIK O9 S3 DOUBLE n 1.437 0.0100 1.437 0.0100 +SIK O8 S3 SINGLE n 1.503 0.0200 1.503 0.0200 +SIK C39 N10 SINGLE n 1.343 0.0101 1.343 0.0101 +SIK C39 O11 DOUBLE n 1.234 0.0183 1.234 0.0183 +SIK C39 C40 SINGLE n 1.510 0.0100 1.510 0.0100 +SIK C40 C41 SINGLE n 1.517 0.0200 1.517 0.0200 +SIK C41 C42 SINGLE n 1.521 0.0200 1.521 0.0200 +SIK C42 C43 SINGLE n 1.530 0.0100 1.530 0.0100 +SIK C43 C44 SINGLE n 1.519 0.0178 1.519 0.0178 +SIK C44 C47 SINGLE n 1.556 0.0200 1.556 0.0200 +SIK C44 S4 SINGLE n 1.818 0.0148 1.818 0.0148 +SIK C46 C47 SINGLE n 1.547 0.0194 1.547 0.0194 +SIK C47 N11 SINGLE n 1.446 0.0100 1.446 0.0100 +SIK C45 C46 SINGLE n 1.529 0.0100 1.529 0.0100 +SIK C46 N12 SINGLE n 1.447 0.0100 1.447 0.0100 +SIK C45 S4 SINGLE n 1.787 0.0200 1.787 0.0200 +SIK C48 N11 SINGLE n 1.346 0.0100 1.346 0.0100 +SIK C48 O12 DOUBLE n 1.240 0.0100 1.240 0.0100 +SIK C48 N12 SINGLE n 1.346 0.0100 1.346 0.0100 +SIK N1 H1 SINGLE n 1.013 0.0120 0.863 0.0172 +SIK C2 H4 SINGLE n 1.092 0.0100 0.981 0.0172 +SIK C2 H5 SINGLE n 1.092 0.0100 0.981 0.0172 +SIK C4 H7 SINGLE n 1.092 0.0100 0.987 0.0184 +SIK C5 H8 SINGLE n 1.092 0.0100 0.980 0.0163 +SIK C5 H9 SINGLE n 1.092 0.0100 0.980 0.0163 +SIK C6 H11 SINGLE n 1.092 0.0100 0.982 0.0163 +SIK C6 H10 SINGLE n 1.092 0.0100 0.982 0.0163 +SIK O1 H18 SINGLE n 0.972 0.0180 0.879 0.0200 +SIK C1 H3 SINGLE n 1.092 0.0100 0.982 0.0161 +SIK C1 H2 SINGLE n 1.092 0.0100 0.982 0.0161 +SIK C11 H110 SINGLE n 1.092 0.0100 0.990 0.0108 +SIK C12 H19 SINGLE n 1.092 0.0100 0.981 0.0162 +SIK C12 H20 SINGLE n 1.092 0.0100 0.981 0.0162 +SIK C14 H22 SINGLE n 1.092 0.0100 0.981 0.0200 +SIK C14 H21 SINGLE n 1.092 0.0100 0.981 0.0200 +SIK C18 H23 SINGLE n 1.085 0.0150 0.943 0.0139 +SIK C19 H24 SINGLE n 1.085 0.0150 0.943 0.0139 +SIK C20 H25 SINGLE n 1.085 0.0150 0.948 0.0107 +SIK C23 H26 SINGLE n 1.085 0.0150 0.943 0.0139 +SIK C24 H27 SINGLE n 1.085 0.0150 0.943 0.0139 +SIK C27 H28 SINGLE n 1.085 0.0150 0.943 0.0139 +SIK C28 H29 SINGLE n 1.085 0.0150 0.943 0.0139 +SIK C30 H30 SINGLE n 1.085 0.0150 0.948 0.0107 +SIK C32 H31 SINGLE n 1.085 0.0150 0.943 0.0139 +SIK C33 H32 SINGLE n 1.085 0.0150 0.943 0.0139 +SIK C35 H34 SINGLE n 1.092 0.0100 0.981 0.0200 +SIK C35 H33 SINGLE n 1.092 0.0100 0.981 0.0200 +SIK C37 H38 SINGLE n 1.092 0.0100 0.990 0.0108 +SIK C38 H37 SINGLE n 1.092 0.0100 0.981 0.0162 +SIK C38 H36 SINGLE n 1.092 0.0100 0.981 0.0162 +SIK C40 H40 SINGLE n 1.092 0.0100 0.981 0.0172 +SIK C40 H41 SINGLE n 1.092 0.0100 0.981 0.0172 +SIK C41 H43 SINGLE n 1.092 0.0100 0.982 0.0161 +SIK C41 H42 SINGLE n 1.092 0.0100 0.982 0.0161 +SIK C42 H45 SINGLE n 1.092 0.0100 0.982 0.0163 +SIK C42 H44 SINGLE n 1.092 0.0100 0.982 0.0163 +SIK C43 H46 SINGLE n 1.092 0.0100 0.980 0.0163 +SIK C43 H47 SINGLE n 1.092 0.0100 0.980 0.0163 +SIK C44 H48 SINGLE n 1.092 0.0100 1.000 0.0100 +SIK C45 H50 SINGLE n 1.092 0.0100 0.990 0.0100 +SIK C45 H49 SINGLE n 1.092 0.0100 0.990 0.0100 +SIK C46 H52 SINGLE n 1.092 0.0100 0.987 0.0184 +SIK C47 H51 SINGLE n 1.092 0.0100 0.987 0.0184 +SIK C7 H13 SINGLE n 1.092 0.0100 1.000 0.0100 +SIK C8 H15 SINGLE n 1.092 0.0100 0.990 0.0100 +SIK C8 H14 SINGLE n 1.092 0.0100 0.990 0.0100 +SIK C9 H16 SINGLE n 1.092 0.0100 0.987 0.0184 +SIK N10 H39 SINGLE n 1.013 0.0120 0.872 0.0200 +SIK N11 H54 SINGLE n 1.013 0.0120 0.863 0.0172 +SIK N12 H53 SINGLE n 1.013 0.0120 0.863 0.0172 +SIK N2 H6 SINGLE n 1.013 0.0120 0.872 0.0200 +SIK N3 H12 SINGLE n 1.013 0.0120 0.885 0.0200 +SIK N5 H17 SINGLE n 1.013 0.0120 0.863 0.0172 +SIK N9 H35 SINGLE n 1.013 0.0120 0.885 0.0200 +SIK O8 H55 SINGLE n 0.972 0.0180 0.879 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +SIK FE1 N4 C34 127.2495 5.0 +SIK FE1 N4 C31 127.2495 5.0 +SIK FE1 N8 C29 127.2495 5.0 +SIK FE1 N8 C26 127.2495 5.0 +SIK FE1 N7 C22 127.2495 5.0 +SIK FE1 N7 C21 127.2495 5.0 +SIK FE1 N6 C17 127.2495 5.0 +SIK FE1 N6 C16 127.2495 5.0 +SIK C9 N1 C10 113.758 1.58 +SIK C9 N1 H1 124.258 3.00 +SIK C10 N1 H1 121.984 3.00 +SIK C3 C2 C1 112.779 1.69 +SIK C3 C2 H4 108.933 1.50 +SIK C3 C2 H5 108.933 1.50 +SIK C1 C2 H4 108.951 1.50 +SIK C1 C2 H5 108.951 1.50 +SIK H4 C2 H5 107.827 1.56 +SIK N2 C3 O3 122.087 1.50 +SIK N2 C3 C2 116.193 2.30 +SIK O3 C3 C2 121.720 1.50 +SIK C7 C4 C9 108.461 1.50 +SIK C7 C4 N5 114.000 3.00 +SIK C7 C4 H7 110.742 1.50 +SIK C9 C4 N5 102.833 1.50 +SIK C9 C4 H7 110.728 1.50 +SIK N5 C4 H7 110.185 1.50 +SIK C6 C5 C7 114.367 3.00 +SIK C6 C5 H8 108.645 1.50 +SIK C6 C5 H9 108.645 1.50 +SIK C7 C5 H8 108.636 1.50 +SIK C7 C5 H9 108.636 1.50 +SIK H8 C5 H9 107.591 1.50 +SIK C1 C6 C5 112.579 3.00 +SIK C1 C6 H11 108.661 1.50 +SIK C1 C6 H10 108.661 1.50 +SIK C5 C6 H11 109.093 1.50 +SIK C5 C6 H10 109.093 1.50 +SIK H11 C6 H10 107.572 1.94 +SIK S2 O1 H18 114.950 3.00 +SIK C2 C1 C6 113.986 3.00 +SIK C2 C1 H3 108.843 1.50 +SIK C2 C1 H2 108.843 1.50 +SIK C6 C1 H3 108.606 1.80 +SIK C6 C1 H2 108.606 1.80 +SIK H3 C1 H2 107.566 1.82 +SIK N5 C10 O4 125.896 1.55 +SIK N5 C10 N1 108.208 1.50 +SIK O4 C10 N1 125.896 1.55 +SIK C13 C11 C12 110.511 3.00 +SIK C13 C11 N2 111.921 3.00 +SIK C13 C11 H110 108.121 1.58 +SIK C12 C11 N2 110.881 3.00 +SIK C12 C11 H110 108.256 1.68 +SIK N2 C11 H110 108.054 1.50 +SIK C11 C12 S2 110.778 3.00 +SIK C11 C12 H19 108.545 1.50 +SIK C11 C12 H20 108.545 1.50 +SIK S2 C12 H19 108.786 1.50 +SIK S2 C12 H20 108.786 1.50 +SIK H19 C12 H20 109.490 1.50 +SIK O6 C13 C11 119.540 1.50 +SIK O6 C13 N3 122.957 1.50 +SIK C11 C13 N3 117.503 1.50 +SIK N3 C14 C15 111.097 3.00 +SIK N3 C14 H22 109.147 1.50 +SIK N3 C14 H21 109.147 1.50 +SIK C15 C14 H22 109.026 1.50 +SIK C15 C14 H21 109.026 1.50 +SIK H22 C14 H21 107.945 1.84 +SIK C14 C15 C34 117.880 3.00 +SIK C14 C15 C16 117.880 3.00 +SIK C34 C15 C16 124.240 3.00 +SIK C15 C16 N6 125.787 1.50 +SIK C15 C16 C19 125.061 3.00 +SIK N6 C16 C19 109.152 2.03 +SIK N6 C17 C20 122.329 3.00 +SIK N6 C17 C18 109.152 2.03 +SIK C20 C17 C18 128.518 3.00 +SIK C17 C18 C19 108.097 3.00 +SIK C17 C18 H23 126.548 1.50 +SIK C19 C18 H23 125.355 1.50 +SIK C18 C19 C16 108.097 3.00 +SIK C18 C19 H24 125.355 1.50 +SIK C16 C19 H24 126.548 1.50 +SIK C21 C20 C17 124.237 3.00 +SIK C21 C20 H25 117.882 3.00 +SIK C17 C20 H25 117.882 3.00 +SIK N7 C21 C24 109.152 2.03 +SIK N7 C21 C20 122.329 3.00 +SIK C24 C21 C20 128.518 3.00 +SIK N7 C22 C25 125.787 1.50 +SIK N7 C22 C23 109.152 2.03 +SIK C25 C22 C23 125.061 3.00 +SIK C22 C23 C24 108.097 3.00 +SIK C22 C23 H26 126.548 1.50 +SIK C24 C23 H26 125.355 1.50 +SIK C23 C24 C21 108.097 3.00 +SIK C23 C24 H27 125.355 1.50 +SIK C21 C24 H27 126.548 1.50 +SIK C26 C25 C22 124.240 3.00 +SIK C26 C25 C35 117.880 3.00 +SIK C22 C25 C35 117.880 3.00 +SIK N8 C26 C27 109.152 2.03 +SIK N8 C26 C25 125.787 1.50 +SIK C27 C26 C25 125.061 3.00 +SIK C28 C27 C26 108.097 3.00 +SIK C28 C27 H28 125.355 1.50 +SIK C26 C27 H28 126.548 1.50 +SIK C29 C28 C27 108.097 3.00 +SIK C29 C28 H29 126.548 1.50 +SIK C27 C28 H29 125.355 1.50 +SIK N8 C29 C30 122.329 3.00 +SIK N8 C29 C28 109.152 2.03 +SIK C30 C29 C28 128.518 3.00 +SIK C31 C30 C29 124.237 3.00 +SIK C31 C30 H30 117.882 3.00 +SIK C29 C30 H30 117.882 3.00 +SIK N4 C31 C32 109.152 2.03 +SIK N4 C31 C30 122.329 3.00 +SIK C32 C31 C30 128.518 3.00 +SIK C33 C32 C31 108.097 3.00 +SIK C33 C32 H31 125.355 1.50 +SIK C31 C32 H31 126.548 1.50 +SIK C34 C33 C32 108.097 3.00 +SIK C34 C33 H32 126.548 1.50 +SIK C32 C33 H32 125.355 1.50 +SIK C15 C34 N4 125.787 1.50 +SIK C15 C34 C33 125.061 3.00 +SIK N4 C34 C33 109.152 2.03 +SIK C25 C35 N9 111.097 3.00 +SIK C25 C35 H34 109.026 1.50 +SIK C25 C35 H33 109.026 1.50 +SIK N9 C35 H34 109.147 1.50 +SIK N9 C35 H33 109.147 1.50 +SIK H34 C35 H33 107.945 1.84 +SIK N9 C36 O7 122.957 1.50 +SIK N9 C36 C37 117.503 1.50 +SIK O7 C36 C37 119.540 1.50 +SIK C36 C37 C38 110.511 3.00 +SIK C36 C37 N10 111.921 3.00 +SIK C36 C37 H38 108.121 1.58 +SIK C38 C37 N10 110.881 3.00 +SIK C38 C37 H38 108.256 1.68 +SIK N10 C37 H38 108.054 1.50 +SIK C37 C38 S3 110.778 3.00 +SIK C37 C38 H37 108.545 1.50 +SIK C37 C38 H36 108.545 1.50 +SIK S3 C38 H37 108.786 1.50 +SIK S3 C38 H36 108.786 1.50 +SIK H37 C38 H36 109.490 1.50 +SIK N10 C39 O11 122.087 1.50 +SIK N10 C39 C40 116.193 2.30 +SIK O11 C39 C40 121.720 1.50 +SIK C39 C40 C41 112.779 1.69 +SIK C39 C40 H40 108.933 1.50 +SIK C39 C40 H41 108.933 1.50 +SIK C41 C40 H40 108.951 1.50 +SIK C41 C40 H41 108.951 1.50 +SIK H40 C40 H41 107.827 1.56 +SIK C40 C41 C42 113.986 3.00 +SIK C40 C41 H43 108.843 1.50 +SIK C40 C41 H42 108.843 1.50 +SIK C42 C41 H43 108.606 1.80 +SIK C42 C41 H42 108.606 1.80 +SIK H43 C41 H42 107.566 1.82 +SIK C41 C42 C43 112.579 3.00 +SIK C41 C42 H45 108.661 1.50 +SIK C41 C42 H44 108.661 1.50 +SIK C43 C42 H45 109.093 1.50 +SIK C43 C42 H44 109.093 1.50 +SIK H45 C42 H44 107.572 1.94 +SIK C42 C43 C44 114.367 3.00 +SIK C42 C43 H46 108.645 1.50 +SIK C42 C43 H47 108.645 1.50 +SIK C44 C43 H46 108.636 1.50 +SIK C44 C43 H47 108.636 1.50 +SIK H46 C43 H47 107.591 1.50 +SIK C43 C44 C47 115.638 3.00 +SIK C43 C44 S4 112.468 3.00 +SIK C43 C44 H48 107.958 1.50 +SIK C47 C44 S4 104.439 3.00 +SIK C47 C44 H48 108.008 1.50 +SIK S4 C44 H48 107.905 1.50 +SIK C46 C45 S4 106.405 3.00 +SIK C46 C45 H50 110.391 1.50 +SIK C46 C45 H49 110.391 1.50 +SIK S4 C45 H50 110.460 1.50 +SIK S4 C45 H49 110.460 1.50 +SIK H50 C45 H49 108.555 1.50 +SIK C47 C46 C45 108.476 3.00 +SIK C47 C46 N12 102.833 1.50 +SIK C47 C46 H52 110.728 1.50 +SIK C45 C46 N12 114.000 3.00 +SIK C45 C46 H52 110.608 1.50 +SIK N12 C46 H52 110.185 1.50 +SIK C44 C47 C46 108.461 1.50 +SIK C44 C47 N11 114.000 3.00 +SIK C44 C47 H51 110.742 1.50 +SIK C46 C47 N11 102.833 1.50 +SIK C46 C47 H51 110.728 1.50 +SIK N11 C47 H51 110.185 1.50 +SIK N11 C48 O12 125.896 1.55 +SIK N11 C48 N12 108.208 1.50 +SIK O12 C48 N12 125.896 1.55 +SIK C5 C7 C4 115.638 3.00 +SIK C5 C7 S1 112.468 3.00 +SIK C5 C7 H13 107.958 1.50 +SIK C4 C7 S1 104.439 3.00 +SIK C4 C7 H13 108.008 1.50 +SIK S1 C7 H13 107.905 1.50 +SIK C9 C8 S1 106.405 3.00 +SIK C9 C8 H15 110.391 1.50 +SIK C9 C8 H14 110.391 1.50 +SIK S1 C8 H15 110.460 1.50 +SIK S1 C8 H14 110.460 1.50 +SIK H15 C8 H14 108.555 1.50 +SIK C4 C9 C8 108.476 3.00 +SIK C4 C9 N1 102.833 1.50 +SIK C4 C9 H16 110.728 1.50 +SIK C8 C9 N1 114.000 3.00 +SIK C8 C9 H16 110.608 1.50 +SIK N1 C9 H16 110.185 1.50 +SIK C37 N10 C39 121.898 1.50 +SIK C37 N10 H39 118.847 3.00 +SIK C39 N10 H39 119.254 1.65 +SIK C47 N11 C48 113.758 1.58 +SIK C47 N11 H54 124.258 3.00 +SIK C48 N11 H54 121.984 3.00 +SIK C46 N12 C48 113.758 1.58 +SIK C46 N12 H53 124.258 3.00 +SIK C48 N12 H53 121.984 3.00 +SIK C11 N2 C3 121.898 1.50 +SIK C11 N2 H6 118.847 3.00 +SIK C3 N2 H6 119.254 1.65 +SIK C13 N3 C14 121.691 2.60 +SIK C13 N3 H12 118.845 3.00 +SIK C14 N3 H12 119.464 3.00 +SIK C34 N4 C31 105.501 3.00 +SIK C4 N5 C10 113.758 1.58 +SIK C4 N5 H17 124.258 3.00 +SIK C10 N5 H17 121.984 3.00 +SIK C17 N6 C16 105.501 3.00 +SIK C22 N7 C21 105.501 3.00 +SIK C29 N8 C26 105.501 3.00 +SIK C35 N9 C36 121.691 2.60 +SIK C35 N9 H35 119.464 3.00 +SIK C36 N9 H35 118.845 3.00 +SIK S3 O8 H55 114.950 3.00 +SIK C7 S1 C8 89.912 3.00 +SIK C12 S2 O5 106.718 1.50 +SIK C12 S2 O2 106.718 1.50 +SIK C12 S2 O1 102.407 3.00 +SIK O5 S2 O2 117.601 3.00 +SIK O5 S2 O1 109.792 3.00 +SIK O2 S2 O1 109.792 3.00 +SIK C38 S3 O10 106.718 1.50 +SIK C38 S3 O9 106.718 1.50 +SIK C38 S3 O8 102.407 3.00 +SIK O10 S3 O9 117.601 3.00 +SIK O10 S3 O8 109.792 3.00 +SIK O9 S3 O8 109.792 3.00 +SIK C44 S4 C45 89.912 3.00 +SIK N7 FE1 N8 90.03 8.23 +SIK N7 FE1 N4 180.0 13.17 +SIK N7 FE1 N6 90.03 8.23 +SIK N8 FE1 N4 90.03 8.23 +SIK N8 FE1 N6 180.0 13.17 +SIK N4 FE1 N6 90.03 8.23 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +SIK sp2_sp3_1 C10 N1 C9 C4 0.000 20.0 6 +SIK sp2_sp2_1 O4 C10 N1 C9 180.000 5.0 1 +SIK sp3_sp3_1 C13 C11 C12 S2 180.000 10.0 3 +SIK sp2_sp3_2 O6 C13 C11 C12 0.000 20.0 6 +SIK sp2_sp3_3 C3 N2 C11 C13 0.000 20.0 6 +SIK sp3_sp3_2 C11 C12 S2 O5 180.000 10.0 3 +SIK sp2_sp2_2 O6 C13 N3 C14 0.000 5.0 2 +SIK sp2_sp3_4 C34 C15 C14 N3 120.000 20.0 6 +SIK sp2_sp3_5 C13 N3 C14 C15 120.000 20.0 6 +SIK sp2_sp2_3 C14 C15 C16 N6 0.000 5.0 2 +SIK sp2_sp2_4 C14 C15 C34 N4 0.000 5.0 2 +SIK const_0 C15 C16 C19 C18 180.000 0.0 1 +SIK const_1 C15 C16 N6 C17 180.000 0.0 1 +SIK const_2 C20 C17 C18 C19 180.000 0.0 1 +SIK sp2_sp2_5 N6 C17 C20 C21 0.000 5.0 2 +SIK const_3 C20 C17 N6 C16 180.000 0.0 1 +SIK const_4 C17 C18 C19 C16 0.000 0.0 1 +SIK sp2_sp2_6 C17 C20 C21 N7 0.000 5.0 2 +SIK sp2_sp3_6 N2 C3 C2 C1 120.000 20.0 6 +SIK sp3_sp3_3 C6 C1 C2 C3 180.000 10.0 3 +SIK const_5 C20 C21 C24 C23 180.000 0.0 1 +SIK const_6 C20 C21 N7 C22 180.000 0.0 1 +SIK const_7 C25 C22 C23 C24 180.000 0.0 1 +SIK sp2_sp2_7 N7 C22 C25 C35 0.000 5.0 2 +SIK const_8 C25 C22 N7 C21 180.000 0.0 1 +SIK const_9 C22 C23 C24 C21 0.000 0.0 1 +SIK sp2_sp2_8 C35 C25 C26 N8 0.000 5.0 2 +SIK sp2_sp3_7 C26 C25 C35 N9 120.000 20.0 6 +SIK const_10 C25 C26 C27 C28 180.000 0.0 1 +SIK const_11 C25 C26 N8 C29 180.000 0.0 1 +SIK const_12 C26 C27 C28 C29 0.000 0.0 1 +SIK const_13 C27 C28 C29 C30 180.000 0.0 1 +SIK sp2_sp2_9 N8 C29 C30 C31 0.000 5.0 2 +SIK const_14 C30 C29 N8 C26 180.000 0.0 1 +SIK sp2_sp2_10 C29 C30 C31 N4 0.000 5.0 2 +SIK sp2_sp2_11 O3 C3 N2 C11 0.000 5.0 2 +SIK const_15 C30 C31 C32 C33 180.000 0.0 1 +SIK const_16 C30 C31 N4 C34 180.000 0.0 1 +SIK const_17 C31 C32 C33 C34 0.000 0.0 1 +SIK const_18 C32 C33 C34 C15 180.000 0.0 1 +SIK const_19 C15 C34 N4 C31 180.000 0.0 1 +SIK sp2_sp3_8 C36 N9 C35 C25 120.000 20.0 6 +SIK sp2_sp3_9 N9 C36 C37 C38 0.000 20.0 6 +SIK sp2_sp2_12 O7 C36 N9 C35 0.000 5.0 2 +SIK sp3_sp3_4 C36 C37 C38 S3 180.000 10.0 3 +SIK sp2_sp3_10 C39 N10 C37 C36 0.000 20.0 6 +SIK sp3_sp3_5 C37 C38 S3 O10 180.000 10.0 3 +SIK sp2_sp3_11 N10 C39 C40 C41 120.000 20.0 6 +SIK sp2_sp2_13 O11 C39 N10 C37 0.000 5.0 2 +SIK sp3_sp3_6 C39 C40 C41 C42 180.000 10.0 3 +SIK sp3_sp3_7 C40 C41 C42 C43 180.000 10.0 3 +SIK sp3_sp3_8 C41 C42 C43 C44 180.000 10.0 3 +SIK sp3_sp3_9 C42 C43 C44 C47 180.000 10.0 3 +SIK sp3_sp3_10 C43 C44 C47 C46 -60.000 10.0 3 +SIK sp3_sp3_11 C43 C44 S4 C45 60.000 10.0 3 +SIK sp3_sp3_12 S4 C45 C46 C47 60.000 10.0 3 +SIK sp3_sp3_13 C46 C45 S4 C44 -60.000 10.0 3 +SIK sp3_sp3_14 C45 C46 C47 C44 -60.000 10.0 3 +SIK sp2_sp3_12 C48 N12 C46 C47 0.000 20.0 6 +SIK sp2_sp3_13 C48 N11 C47 C44 120.000 20.0 6 +SIK sp2_sp2_14 O12 C48 N11 C47 180.000 5.0 1 +SIK sp2_sp2_15 O12 C48 N12 C46 180.000 5.0 1 +SIK sp3_sp3_15 C5 C7 S1 C8 180.000 10.0 3 +SIK sp3_sp3_16 S1 C8 C9 C4 -60.000 10.0 3 +SIK sp3_sp3_17 C9 C8 S1 C7 60.000 10.0 3 +SIK sp3_sp3_18 C9 C4 C7 C5 180.000 10.0 3 +SIK sp3_sp3_19 C7 C4 C9 C8 -60.000 10.0 3 +SIK sp2_sp3_14 C10 N5 C4 C7 120.000 20.0 6 +SIK sp3_sp3_20 C6 C5 C7 C4 180.000 10.0 3 +SIK sp3_sp3_21 C7 C5 C6 C1 180.000 10.0 3 +SIK sp3_sp3_22 C2 C1 C6 C5 180.000 10.0 3 +SIK sp3_sp3_23 H55 O8 S3 C38 60.000 10.0 3 +SIK sp3_sp3_24 H18 O1 S2 C12 60.000 10.0 3 +SIK sp2_sp2_16 O4 C10 N5 C4 180.000 5.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +SIK chir_1 C4 N5 C7 C9 positive +SIK chir_2 C11 N2 C12 C13 negative +SIK chir_3 C37 N10 C38 C36 negative +SIK chir_4 C44 S4 C47 C43 positive +SIK chir_5 C46 N12 C45 C47 negative +SIK chir_6 C47 N11 C44 C46 positive +SIK chir_7 C7 S1 C4 C5 positive +SIK chir_8 C9 N1 C8 C4 negative +SIK chir_9 S2 O5 O2 O1 both +SIK chir_10 S3 O10 O9 O8 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +SIK plan-23 FE1 0.060 +SIK plan-23 N4 0.060 +SIK plan-23 C34 0.060 +SIK plan-23 C31 0.060 +SIK plan-24 FE1 0.060 +SIK plan-24 N8 0.060 +SIK plan-24 C29 0.060 +SIK plan-24 C26 0.060 +SIK plan-25 FE1 0.060 +SIK plan-25 N7 0.060 +SIK plan-25 C22 0.060 +SIK plan-25 C21 0.060 +SIK plan-26 FE1 0.060 +SIK plan-26 N6 0.060 +SIK plan-26 C17 0.060 +SIK plan-26 C16 0.060 +SIK plan-1 C15 0.020 +SIK plan-1 C16 0.020 +SIK plan-1 C17 0.020 +SIK plan-1 C18 0.020 +SIK plan-1 C19 0.020 +SIK plan-1 C20 0.020 +SIK plan-1 H23 0.020 +SIK plan-1 H24 0.020 +SIK plan-1 N6 0.020 +SIK plan-2 C20 0.020 +SIK plan-2 C21 0.020 +SIK plan-2 C22 0.020 +SIK plan-2 C23 0.020 +SIK plan-2 C24 0.020 +SIK plan-2 C25 0.020 +SIK plan-2 H26 0.020 +SIK plan-2 H27 0.020 +SIK plan-2 N7 0.020 +SIK plan-3 C25 0.020 +SIK plan-3 C26 0.020 +SIK plan-3 C27 0.020 +SIK plan-3 C28 0.020 +SIK plan-3 C29 0.020 +SIK plan-3 C30 0.020 +SIK plan-3 H28 0.020 +SIK plan-3 H29 0.020 +SIK plan-3 N8 0.020 +SIK plan-4 C15 0.020 +SIK plan-4 C30 0.020 +SIK plan-4 C31 0.020 +SIK plan-4 C32 0.020 +SIK plan-4 C33 0.020 +SIK plan-4 C34 0.020 +SIK plan-4 H31 0.020 +SIK plan-4 H32 0.020 +SIK plan-4 N4 0.020 +SIK plan-5 C10 0.020 +SIK plan-5 C9 0.020 +SIK plan-5 H1 0.020 +SIK plan-5 N1 0.020 +SIK plan-6 C2 0.020 +SIK plan-6 C3 0.020 +SIK plan-6 N2 0.020 +SIK plan-6 O3 0.020 +SIK plan-7 C10 0.020 +SIK plan-7 N1 0.020 +SIK plan-7 N5 0.020 +SIK plan-7 O4 0.020 +SIK plan-8 C11 0.020 +SIK plan-8 C13 0.020 +SIK plan-8 N3 0.020 +SIK plan-8 O6 0.020 +SIK plan-9 C14 0.020 +SIK plan-9 C15 0.020 +SIK plan-9 C16 0.020 +SIK plan-9 C34 0.020 +SIK plan-10 C17 0.020 +SIK plan-10 C20 0.020 +SIK plan-10 C21 0.020 +SIK plan-10 H25 0.020 +SIK plan-11 C22 0.020 +SIK plan-11 C25 0.020 +SIK plan-11 C26 0.020 +SIK plan-11 C35 0.020 +SIK plan-12 C29 0.020 +SIK plan-12 C30 0.020 +SIK plan-12 C31 0.020 +SIK plan-12 H30 0.020 +SIK plan-13 C36 0.020 +SIK plan-13 C37 0.020 +SIK plan-13 N9 0.020 +SIK plan-13 O7 0.020 +SIK plan-14 C39 0.020 +SIK plan-14 C40 0.020 +SIK plan-14 N10 0.020 +SIK plan-14 O11 0.020 +SIK plan-15 C48 0.020 +SIK plan-15 N11 0.020 +SIK plan-15 N12 0.020 +SIK plan-15 O12 0.020 +SIK plan-16 C37 0.020 +SIK plan-16 C39 0.020 +SIK plan-16 H39 0.020 +SIK plan-16 N10 0.020 +SIK plan-17 C47 0.020 +SIK plan-17 C48 0.020 +SIK plan-17 H54 0.020 +SIK plan-17 N11 0.020 +SIK plan-18 C46 0.020 +SIK plan-18 C48 0.020 +SIK plan-18 H53 0.020 +SIK plan-18 N12 0.020 +SIK plan-19 C11 0.020 +SIK plan-19 C3 0.020 +SIK plan-19 H6 0.020 +SIK plan-19 N2 0.020 +SIK plan-20 C13 0.020 +SIK plan-20 C14 0.020 +SIK plan-20 H12 0.020 +SIK plan-20 N3 0.020 +SIK plan-21 C10 0.020 +SIK plan-21 C4 0.020 +SIK plan-21 H17 0.020 +SIK plan-21 N5 0.020 +SIK plan-22 C35 0.020 +SIK plan-22 C36 0.020 +SIK plan-22 H35 0.020 +SIK plan-22 N9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +SIK ring-1 N1 NO +SIK ring-1 C4 NO +SIK ring-1 C10 NO +SIK ring-1 C9 NO +SIK ring-1 N5 NO +SIK ring-2 C16 YES +SIK ring-2 C17 YES +SIK ring-2 C18 YES +SIK ring-2 C19 YES +SIK ring-2 N6 YES +SIK ring-3 C21 YES +SIK ring-3 C22 YES +SIK ring-3 C23 YES +SIK ring-3 C24 YES +SIK ring-3 N7 YES +SIK ring-4 C26 YES +SIK ring-4 C27 YES +SIK ring-4 C28 YES +SIK ring-4 C29 YES +SIK ring-4 N8 YES +SIK ring-5 C31 YES +SIK ring-5 C32 YES +SIK ring-5 C33 YES +SIK ring-5 C34 YES +SIK ring-5 N4 YES +SIK ring-6 C44 NO +SIK ring-6 C45 NO +SIK ring-6 C46 NO +SIK ring-6 C47 NO +SIK ring-6 S4 NO +SIK ring-7 C46 NO +SIK ring-7 C47 NO +SIK ring-7 C48 NO +SIK ring-7 N11 NO +SIK ring-7 N12 NO +SIK ring-8 C4 NO +SIK ring-8 C7 NO +SIK ring-8 C8 NO +SIK ring-8 C9 NO +SIK ring-8 S1 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SIK acedrg 311 'dictionary generator' +SIK 'acedrg_database' 12 'data source' +SIK rdkit 2019.09.1 'Chemoinformatics tool' +SIK servalcat 0.4.93 'optimization tool' +SIK metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/SIR.cif b/s/SIR.cif new file mode 100644 index 000000000..312f3472e --- /dev/null +++ b/s/SIR.cif @@ -0,0 +1,762 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +SIR SIR "COBALT SIROHYDROCHLORIN" NON-POLYMER 98 62 . + +data_comp_SIR +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +SIR CO CO CO CO 2.00 3.470 -40.063 -6.036 +SIR CHA CHA C C1 0 4.501 -40.762 -9.193 +SIR CHB CHB C C1 0 5.798 -42.193 -4.810 +SIR CHC CHC C C1 0 2.816 -38.955 -2.909 +SIR CHD CHD C C1 0 0.704 -38.505 -7.237 +SIR NA NA N NRD5 -1 4.848 -41.298 -6.846 +SIR C1A C1A C CR5 0 5.200 -41.388 -8.174 +SIR C2A C2A C CT 0 6.469 -42.233 -8.375 +SIR CMA CMA C CH3 0 6.493 -43.010 -9.715 +SIR CDA CDA C CH2 0 7.766 -41.348 -8.259 +SIR CEA CEA C C 0 7.904 -40.164 -9.207 +SIR O4A O4A O OC -1 8.551 -40.343 -10.261 +SIR O3A O3A O O 0 7.367 -39.092 -8.858 +SIR CAA CAA C CH2 0 5.499 -44.468 -7.172 +SIR CBA CBA C CH2 0 5.829 -45.525 -6.116 +SIR CCA CCA C C 0 4.870 -46.701 -6.111 +SIR O1A O1A O O 0 3.911 -46.673 -5.311 +SIR O2A O2A O OC -1 5.087 -47.639 -6.906 +SIR C4A C4A C CR5 0 5.634 -42.174 -6.172 +SIR NB NB N NRD5 1 4.312 -40.412 -4.182 +SIR C2B C2B C CT 0 5.616 -41.386 -2.350 +SIR CMB CMB C CH3 0 4.963 -42.651 -1.747 +SIR CDB CDB C CH2 0 7.185 -41.469 -2.095 +SIR CEB CEB C C 0 8.164 -40.728 -3.006 +SIR O3B O3B O OC -1 8.357 -39.502 -2.875 +SIR O4B O4B O O 0 8.774 -41.424 -3.847 +SIR CAB CAB C CH2 0 5.595 -38.840 -1.365 +SIR CBB CBB C CH2 0 5.013 -38.113 -0.149 +SIR CCB CCB C C 0 5.265 -38.812 1.177 +SIR O1B O1B O OC -1 4.363 -39.545 1.635 +SIR O2B O2B O O 0 6.362 -38.621 1.742 +SIR C4B C4B C CR5 0 3.926 -39.795 -3.029 +SIR NC NC N NRD5 1 1.994 -38.917 -5.221 +SIR C1C C1C C CR5 0 1.885 -38.544 -3.916 +SIR C2C C2C C CR5 0 0.761 -37.744 -3.744 +SIR CDC CDC C CH2 0 0.275 -37.115 -2.468 +SIR CEC CEC C C 0 0.812 -35.717 -2.182 +SIR O3C O3C O OC -1 0.423 -34.782 -2.920 +SIR O4C O4C O O 0 1.611 -35.577 -1.226 +SIR C3C C3C C CR5 0 0.173 -37.618 -4.981 +SIR CAC CAC C CH2 0 -1.076 -36.839 -5.308 +SIR CBC CBC C CH2 0 -2.358 -37.665 -5.254 +SIR CCC CCC C C 0 -3.642 -36.843 -5.185 +SIR O1C O1C O O 0 -4.115 -36.590 -4.057 +SIR O2C O2C O OC -1 -4.153 -36.464 -6.259 +SIR C4C C4C C CR5 0 0.929 -38.361 -5.868 +SIR ND ND N NRD5 -1 2.713 -39.677 -7.908 +SIR C1D C1D C CR5 0 1.534 -39.063 -8.209 +SIR C2D C2D C CR5 0 1.334 -39.061 -9.579 +SIR CAD CAD C CH2 0 0.141 -38.480 -10.296 +SIR CBD CBD C CH2 0 -1.047 -39.431 -10.411 +SIR CCD CCD C C 0 -2.371 -38.755 -10.754 +SIR O1D O1D O O 0 -2.658 -38.607 -11.961 +SIR O2D O2D O OC -1 -3.102 -38.384 -9.811 +SIR C3D C3D C CR5 0 2.417 -39.702 -10.143 +SIR CDD CDD C CH2 0 2.662 -39.977 -11.601 +SIR CED CED C C 0 2.297 -41.381 -12.071 +SIR C3B C3B C CH1 0 4.834 -40.115 -1.843 +SIR O4D O4D O OC -1 1.125 -41.776 -11.874 +SIR C1B C1B C CR5 0 5.259 -41.345 -3.853 +SIR O3D O3D O O 0 3.188 -42.065 -12.628 +SIR C3A C3A C CH1 0 6.332 -43.153 -7.110 +SIR C4D C4D C CR5 0 3.263 -40.050 -9.097 +SIR HHA HHA H H 0 4.914 -40.743 -10.041 +SIR HHB HHB H H 0 6.339 -42.896 -4.483 +SIR HHC HHC H H 0 2.640 -38.622 -2.044 +SIR HHD HHD H H 0 -0.146 -38.218 -7.540 +SIR HMA1 HMA1 H H 0 7.188 -43.698 -9.684 +SIR HMA2 HMA2 H H 0 6.683 -42.398 -10.452 +SIR HMA3 HMA3 H H 0 5.627 -43.430 -9.873 +SIR HDA1 HDA1 H H 0 8.542 -41.925 -8.383 +SIR HDA2 HDA2 H H 0 7.823 -40.997 -7.351 +SIR HAA1 HAA1 H H 0 4.543 -44.238 -7.092 +SIR HAA2 HAA2 H H 0 5.620 -44.887 -8.048 +SIR HBA1 HBA1 H H 0 5.818 -45.111 -5.227 +SIR HBA2 HBA2 H H 0 6.737 -45.861 -6.275 +SIR HMB1 HMB1 H H 0 4.001 -42.644 -1.925 +SIR HMB2 HMB2 H H 0 5.111 -42.671 -0.780 +SIR HMB3 HMB3 H H 0 5.353 -43.452 -2.150 +SIR HDB1 HDB1 H H 0 7.438 -42.409 -2.128 +SIR HDB2 HDB2 H H 0 7.356 -41.183 -1.180 +SIR HAB1 HAB1 H H 0 6.512 -39.077 -1.143 +SIR HAB2 HAB2 H H 0 5.636 -38.201 -2.114 +SIR HBB1 HBB1 H H 0 4.045 -38.006 -0.267 +SIR HBB2 HBB2 H H 0 5.404 -37.214 -0.103 +SIR HDC1 HDC1 H H 0 0.520 -37.695 -1.713 +SIR HDC2 HDC2 H H 0 -0.707 -37.065 -2.486 +SIR HAC1 HAC1 H H 0 -0.991 -36.451 -6.207 +SIR HAC2 HAC2 H H 0 -1.165 -36.081 -4.690 +SIR HBC1 HBC1 H H 0 -2.322 -38.256 -4.467 +SIR HBC2 HBC2 H H 0 -2.397 -38.240 -6.054 +SIR HAD1 HAD1 H H 0 0.403 -38.195 -11.198 +SIR HAD2 HAD2 H H 0 -0.153 -37.667 -9.830 +SIR HBD1 HBD1 H H 0 -1.153 -39.911 -9.557 +SIR HBD2 HBD2 H H 0 -0.850 -40.102 -11.104 +SIR HDD1 HDD1 H H 0 3.615 -39.829 -11.794 +SIR HDD2 HDD2 H H 0 2.155 -39.334 -12.146 +SIR H H H H 0 4.207 -40.382 -1.120 +SIR H3A H3A H H 0 7.233 -43.364 -6.744 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SIR CHA C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +SIR CHB C(C[5]C[5]N[5])2(H) +SIR CHC C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +SIR CHD C(C[5a]C[5a]N[5a])2(H) +SIR NA N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +SIR C1A C[5](C[5]C[5]CC)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +SIR C2A C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +SIR CMA C(C[5]C[5]2C)(H)3 +SIR CDA C(C[5]C[5]2C)(COO)(H)2 +SIR CEA C(CC[5]HH)(O)2 +SIR O4A O(CCO) +SIR O3A O(CCO) +SIR CAA C(C[5]C[5]2H)(CCHH)(H)2 +SIR CBA C(CC[5]HH)(COO)(H)2 +SIR CCA C(CCHH)(O)2 +SIR O1A O(CCO) +SIR O2A O(CCO) +SIR C4A C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]H){1|C<3>,2|C<4>} +SIR NB N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +SIR C2B C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +SIR CMB C(C[5]C[5]2C)(H)3 +SIR CDB C(C[5]C[5]2C)(COO)(H)2 +SIR CEB C(CC[5]HH)(O)2 +SIR O3B O(CCO) +SIR O4B O(CCO) +SIR CAB C(C[5]C[5]2H)(CCHH)(H)2 +SIR CBB C(CC[5]HH)(COO)(H)2 +SIR CCB C(CCHH)(O)2 +SIR O1B O(CCO) +SIR O2B O(CCO) +SIR C4B C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,2|C<4>} +SIR NC N[5a](C[5a]C[5a]C)2{2|C<4>} +SIR C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +SIR C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +SIR CDC C(C[5a]C[5a]2)(COO)(H)2 +SIR CEC C(CC[5a]HH)(O)2 +SIR O3C O(CCO) +SIR O4C O(CCO) +SIR C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +SIR CAC C(C[5a]C[5a]2)(CCHH)(H)2 +SIR CBC C(CC[5a]HH)(COO)(H)2 +SIR CCC C(CCHH)(O)2 +SIR O1C O(CCO) +SIR O2C O(CCO) +SIR C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +SIR ND N[5a](C[5a]C[5a]C)2{2|C<4>} +SIR C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +SIR C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +SIR CAD C(C[5a]C[5a]2)(CCHH)(H)2 +SIR CBD C(CC[5a]HH)(COO)(H)2 +SIR CCD C(CCHH)(O)2 +SIR O1D O(CCO) +SIR O2D O(CCO) +SIR C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +SIR CDD C(C[5a]C[5a]2)(COO)(H)2 +SIR CED C(CC[5a]HH)(O)2 +SIR C3B C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +SIR O4D O(CCO) +SIR C1B C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>,1|H<1>} +SIR O3D O(CCO) +SIR C3A C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +SIR C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +SIR HHA H(CC[5a]C[5]) +SIR HHB H(CC[5]2) +SIR HHC H(CC[5a]C[5]) +SIR HHD H(CC[5a]2) +SIR HMA1 H(CC[5]HH) +SIR HMA2 H(CC[5]HH) +SIR HMA3 H(CC[5]HH) +SIR HDA1 H(CC[5]CH) +SIR HDA2 H(CC[5]CH) +SIR HAA1 H(CC[5]CH) +SIR HAA2 H(CC[5]CH) +SIR HBA1 H(CCCH) +SIR HBA2 H(CCCH) +SIR HMB1 H(CC[5]HH) +SIR HMB2 H(CC[5]HH) +SIR HMB3 H(CC[5]HH) +SIR HDB1 H(CC[5]CH) +SIR HDB2 H(CC[5]CH) +SIR HAB1 H(CC[5]CH) +SIR HAB2 H(CC[5]CH) +SIR HBB1 H(CCCH) +SIR HBB2 H(CCCH) +SIR HDC1 H(CC[5a]CH) +SIR HDC2 H(CC[5a]CH) +SIR HAC1 H(CC[5a]CH) +SIR HAC2 H(CC[5a]CH) +SIR HBC1 H(CCCH) +SIR HBC2 H(CCCH) +SIR HAD1 H(CC[5a]CH) +SIR HAD2 H(CC[5a]CH) +SIR HBD1 H(CCCH) +SIR HBD2 H(CCCH) +SIR HDD1 H(CC[5a]CH) +SIR HDD2 H(CC[5a]CH) +SIR H H(C[5]C[5]2C) +SIR H3A H(C[5]C[5]2C) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +SIR NA CO SINGLE n 1.87 0.05 1.87 0.05 +SIR NB CO SINGLE n 1.87 0.05 1.87 0.05 +SIR NC CO SINGLE n 1.87 0.05 1.87 0.05 +SIR ND CO SINGLE n 1.87 0.05 1.87 0.05 +SIR CHA C1A DOUBLE n 1.381 0.0136 1.381 0.0136 +SIR CHA C4D SINGLE n 1.435 0.0190 1.435 0.0190 +SIR CHB C4A DOUBLE n 1.369 0.0200 1.369 0.0200 +SIR CHB C1B SINGLE n 1.369 0.0200 1.369 0.0200 +SIR CHC C4B DOUBLE n 1.393 0.0200 1.393 0.0200 +SIR CHC C1C SINGLE n 1.435 0.0190 1.435 0.0190 +SIR CHD C4C DOUBLE n 1.393 0.0200 1.393 0.0200 +SIR CHD C1D SINGLE n 1.393 0.0200 1.393 0.0200 +SIR NA C1A SINGLE n 1.366 0.0200 1.366 0.0200 +SIR NA C4A SINGLE n 1.355 0.0191 1.355 0.0191 +SIR C1A C2A SINGLE n 1.524 0.0126 1.524 0.0126 +SIR C2A CMA SINGLE n 1.535 0.0100 1.535 0.0100 +SIR C2A CDA SINGLE n 1.549 0.0142 1.549 0.0142 +SIR C2A C3A SINGLE n 1.555 0.0100 1.555 0.0100 +SIR CDA CEA SINGLE n 1.518 0.0135 1.518 0.0135 +SIR CEA O3A DOUBLE n 1.249 0.0161 1.249 0.0161 +SIR CEA O4A SINGLE n 1.249 0.0161 1.249 0.0161 +SIR CAA CBA SINGLE n 1.526 0.0118 1.526 0.0118 +SIR CAA C3A SINGLE n 1.544 0.0100 1.544 0.0100 +SIR CBA CCA SINGLE n 1.518 0.0135 1.518 0.0135 +SIR CCA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +SIR CCA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +SIR C4A C3A SINGLE n 1.518 0.0114 1.518 0.0114 +SIR NB C4B SINGLE n 1.365 0.0200 1.365 0.0200 +SIR NB C1B DOUBLE n 1.357 0.0200 1.357 0.0200 +SIR C2B CMB SINGLE n 1.535 0.0100 1.535 0.0100 +SIR C2B CDB SINGLE n 1.549 0.0142 1.549 0.0142 +SIR C2B C3B SINGLE n 1.555 0.0100 1.555 0.0100 +SIR C2B C1B SINGLE n 1.524 0.0126 1.524 0.0126 +SIR CDB CEB SINGLE n 1.518 0.0135 1.518 0.0135 +SIR CEB O3B SINGLE n 1.249 0.0161 1.249 0.0161 +SIR CEB O4B DOUBLE n 1.249 0.0161 1.249 0.0161 +SIR CAB CBB SINGLE n 1.526 0.0118 1.526 0.0118 +SIR CAB C3B SINGLE n 1.544 0.0100 1.544 0.0100 +SIR CBB CCB SINGLE n 1.518 0.0135 1.518 0.0135 +SIR CCB O1B SINGLE n 1.249 0.0161 1.249 0.0161 +SIR CCB O2B DOUBLE n 1.249 0.0161 1.249 0.0161 +SIR C4B C3B SINGLE n 1.518 0.0114 1.518 0.0114 +SIR NC C1C DOUBLE y 1.350 0.0200 1.350 0.0200 +SIR NC C4C SINGLE y 1.350 0.0200 1.350 0.0200 +SIR C1C C2C SINGLE y 1.385 0.0129 1.385 0.0129 +SIR C2C CDC SINGLE n 1.498 0.0100 1.498 0.0100 +SIR C2C C3C DOUBLE y 1.372 0.0200 1.372 0.0200 +SIR CDC CEC SINGLE n 1.524 0.0124 1.524 0.0124 +SIR CEC O3C SINGLE n 1.253 0.0138 1.253 0.0138 +SIR CEC O4C DOUBLE n 1.253 0.0138 1.253 0.0138 +SIR C3C CAC SINGLE n 1.502 0.0100 1.502 0.0100 +SIR C3C C4C SINGLE y 1.374 0.0147 1.374 0.0147 +SIR CAC CBC SINGLE n 1.526 0.0100 1.526 0.0100 +SIR CBC CCC SINGLE n 1.526 0.0100 1.526 0.0100 +SIR CCC O1C DOUBLE n 1.249 0.0161 1.249 0.0161 +SIR CCC O2C SINGLE n 1.249 0.0161 1.249 0.0161 +SIR ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +SIR ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +SIR C1D C2D DOUBLE y 1.374 0.0147 1.374 0.0147 +SIR C2D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +SIR C2D C3D SINGLE y 1.373 0.0200 1.373 0.0200 +SIR CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +SIR CBD CCD SINGLE n 1.526 0.0100 1.526 0.0100 +SIR CCD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +SIR CCD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +SIR C3D CDD SINGLE n 1.498 0.0100 1.498 0.0100 +SIR C3D C4D DOUBLE y 1.385 0.0129 1.385 0.0129 +SIR CDD CED SINGLE n 1.524 0.0124 1.524 0.0124 +SIR CED O3D DOUBLE n 1.253 0.0138 1.253 0.0138 +SIR CED O4D SINGLE n 1.253 0.0138 1.253 0.0138 +SIR CHA HHA SINGLE n 1.085 0.0150 0.944 0.0100 +SIR CHB HHB SINGLE n 1.085 0.0150 0.943 0.0200 +SIR CHC HHC SINGLE n 1.085 0.0150 0.944 0.0100 +SIR CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +SIR CMA HMA1 SINGLE n 1.092 0.0100 0.976 0.0200 +SIR CMA HMA2 SINGLE n 1.092 0.0100 0.976 0.0200 +SIR CMA HMA3 SINGLE n 1.092 0.0100 0.976 0.0200 +SIR CDA HDA1 SINGLE n 1.092 0.0100 0.974 0.0127 +SIR CDA HDA2 SINGLE n 1.092 0.0100 0.974 0.0127 +SIR CAA HAA1 SINGLE n 1.092 0.0100 0.985 0.0191 +SIR CAA HAA2 SINGLE n 1.092 0.0100 0.985 0.0191 +SIR CBA HBA1 SINGLE n 1.092 0.0100 0.981 0.0172 +SIR CBA HBA2 SINGLE n 1.092 0.0100 0.981 0.0172 +SIR CMB HMB1 SINGLE n 1.092 0.0100 0.976 0.0200 +SIR CMB HMB2 SINGLE n 1.092 0.0100 0.976 0.0200 +SIR CMB HMB3 SINGLE n 1.092 0.0100 0.976 0.0200 +SIR CDB HDB1 SINGLE n 1.092 0.0100 0.974 0.0127 +SIR CDB HDB2 SINGLE n 1.092 0.0100 0.974 0.0127 +SIR CAB HAB1 SINGLE n 1.092 0.0100 0.985 0.0191 +SIR CAB HAB2 SINGLE n 1.092 0.0100 0.985 0.0191 +SIR CBB HBB1 SINGLE n 1.092 0.0100 0.981 0.0172 +SIR CBB HBB2 SINGLE n 1.092 0.0100 0.981 0.0172 +SIR CDC HDC1 SINGLE n 1.092 0.0100 0.984 0.0100 +SIR CDC HDC2 SINGLE n 1.092 0.0100 0.984 0.0100 +SIR CAC HAC1 SINGLE n 1.092 0.0100 0.983 0.0149 +SIR CAC HAC2 SINGLE n 1.092 0.0100 0.983 0.0149 +SIR CBC HBC1 SINGLE n 1.092 0.0100 0.985 0.0125 +SIR CBC HBC2 SINGLE n 1.092 0.0100 0.985 0.0125 +SIR CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +SIR CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +SIR CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +SIR CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 +SIR CDD HDD1 SINGLE n 1.092 0.0100 0.984 0.0100 +SIR CDD HDD2 SINGLE n 1.092 0.0100 0.984 0.0100 +SIR C3B H SINGLE n 1.092 0.0100 0.993 0.0100 +SIR C3A H3A SINGLE n 1.092 0.0100 0.993 0.0100 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +SIR CO NA C1A 125.6290 5.0 +SIR CO NA C4A 125.6290 5.0 +SIR CO NB C4B 125.6290 5.0 +SIR CO NB C1B 125.6290 5.0 +SIR CO NC C1C 127.3755 5.0 +SIR CO NC C4C 127.3755 5.0 +SIR CO ND C1D 127.3755 5.0 +SIR CO ND C4D 127.3755 5.0 +SIR C1A CHA C4D 126.159 3.00 +SIR C1A CHA HHA 116.964 1.50 +SIR C4D CHA HHA 116.878 3.00 +SIR C4A CHB C1B 124.283 3.00 +SIR C4A CHB HHB 117.859 2.75 +SIR C1B CHB HHB 117.859 2.75 +SIR C4B CHC C1C 126.280 3.00 +SIR C4B CHC HHC 116.721 1.50 +SIR C1C CHC HHC 116.999 3.00 +SIR C4C CHD C1D 124.237 3.00 +SIR C4C CHD HHD 117.882 3.00 +SIR C1D CHD HHD 117.882 3.00 +SIR C1A NA C4A 108.742 1.50 +SIR CHA C1A NA 124.805 1.50 +SIR CHA C1A C2A 122.016 2.57 +SIR NA C1A C2A 113.179 1.50 +SIR C1A C2A CMA 110.864 1.70 +SIR C1A C2A CDA 111.549 3.00 +SIR C1A C2A C3A 103.889 3.00 +SIR CMA C2A CDA 110.533 1.50 +SIR CMA C2A C3A 111.605 1.50 +SIR CDA C2A C3A 107.876 3.00 +SIR C2A CMA HMA1 109.463 1.50 +SIR C2A CMA HMA2 109.463 1.50 +SIR C2A CMA HMA3 109.463 1.50 +SIR HMA1 CMA HMA2 109.332 1.58 +SIR HMA1 CMA HMA3 109.332 1.58 +SIR HMA2 CMA HMA3 109.332 1.58 +SIR C2A CDA CEA 112.827 3.00 +SIR C2A CDA HDA1 108.553 1.50 +SIR C2A CDA HDA2 108.553 1.50 +SIR CEA CDA HDA1 108.667 1.50 +SIR CEA CDA HDA2 108.667 1.50 +SIR HDA1 CDA HDA2 107.489 1.50 +SIR CDA CEA O3A 117.000 3.00 +SIR CDA CEA O4A 117.000 3.00 +SIR O3A CEA O4A 125.999 3.00 +SIR CBA CAA C3A 112.683 3.00 +SIR CBA CAA HAA1 108.901 1.50 +SIR CBA CAA HAA2 108.901 1.50 +SIR C3A CAA HAA1 108.813 1.50 +SIR C3A CAA HAA2 108.813 1.50 +SIR HAA1 CAA HAA2 107.711 1.50 +SIR CAA CBA CCA 113.560 3.00 +SIR CAA CBA HBA1 108.907 1.50 +SIR CAA CBA HBA2 108.907 1.50 +SIR CCA CBA HBA1 108.600 1.50 +SIR CCA CBA HBA2 108.600 1.50 +SIR HBA1 CBA HBA2 107.539 1.50 +SIR CBA CCA O1A 118.035 1.95 +SIR CBA CCA O2A 118.035 1.95 +SIR O1A CCA O2A 123.930 1.82 +SIR CHB C4A NA 123.425 3.00 +SIR CHB C4A C3A 123.392 3.00 +SIR NA C4A C3A 113.183 1.78 +SIR C4B NB C1B 108.742 1.50 +SIR CMB C2B CDB 110.533 1.50 +SIR CMB C2B C3B 111.605 1.50 +SIR CMB C2B C1B 110.864 1.70 +SIR CDB C2B C3B 107.876 3.00 +SIR CDB C2B C1B 111.549 3.00 +SIR C3B C2B C1B 103.889 3.00 +SIR C2B CMB HMB1 109.463 1.50 +SIR C2B CMB HMB2 109.463 1.50 +SIR C2B CMB HMB3 109.463 1.50 +SIR HMB1 CMB HMB2 109.332 1.58 +SIR HMB1 CMB HMB3 109.332 1.58 +SIR HMB2 CMB HMB3 109.332 1.58 +SIR C2B CDB CEB 112.827 3.00 +SIR C2B CDB HDB1 108.553 1.50 +SIR C2B CDB HDB2 108.553 1.50 +SIR CEB CDB HDB1 108.667 1.50 +SIR CEB CDB HDB2 108.667 1.50 +SIR HDB1 CDB HDB2 107.489 1.50 +SIR CDB CEB O3B 117.000 3.00 +SIR CDB CEB O4B 117.000 3.00 +SIR O3B CEB O4B 125.999 3.00 +SIR CBB CAB C3B 112.683 3.00 +SIR CBB CAB HAB1 108.901 1.50 +SIR CBB CAB HAB2 108.901 1.50 +SIR C3B CAB HAB1 108.813 1.50 +SIR C3B CAB HAB2 108.813 1.50 +SIR HAB1 CAB HAB2 107.711 1.50 +SIR CAB CBB CCB 113.560 3.00 +SIR CAB CBB HBB1 108.907 1.50 +SIR CAB CBB HBB2 108.907 1.50 +SIR CCB CBB HBB1 108.600 1.50 +SIR CCB CBB HBB2 108.600 1.50 +SIR HBB1 CBB HBB2 107.539 1.50 +SIR CBB CCB O1B 118.035 1.95 +SIR CBB CCB O2B 118.035 1.95 +SIR O1B CCB O2B 123.930 1.82 +SIR CHC C4B NB 125.472 3.00 +SIR CHC C4B C3B 121.986 2.63 +SIR NB C4B C3B 112.542 1.78 +SIR C1C NC C4C 105.249 3.00 +SIR CHC C1C NC 122.751 3.00 +SIR CHC C1C C2C 128.506 3.00 +SIR NC C1C C2C 108.743 1.50 +SIR C1C C2C CDC 127.313 3.00 +SIR C1C C2C C3C 108.632 3.00 +SIR CDC C2C C3C 124.054 3.00 +SIR C2C CDC CEC 115.773 1.50 +SIR C2C CDC HDC1 108.892 1.50 +SIR C2C CDC HDC2 108.892 1.50 +SIR CEC CDC HDC1 108.334 1.50 +SIR CEC CDC HDC2 108.334 1.50 +SIR HDC1 CDC HDC2 107.858 1.50 +SIR CDC CEC O3C 117.724 3.00 +SIR CDC CEC O4C 117.716 3.00 +SIR O3C CEC O4C 124.544 2.16 +SIR C2C C3C CAC 125.352 3.00 +SIR C2C C3C C4C 108.632 3.00 +SIR CAC C3C C4C 126.016 3.00 +SIR C3C CAC CBC 113.932 3.00 +SIR C3C CAC HAC1 109.001 1.50 +SIR C3C CAC HAC2 109.001 1.50 +SIR CBC CAC HAC1 108.631 1.50 +SIR CBC CAC HAC2 108.631 1.50 +SIR HAC1 CAC HAC2 107.419 2.31 +SIR CAC CBC CCC 114.716 3.00 +SIR CAC CBC HBC1 108.790 1.50 +SIR CAC CBC HBC2 108.790 1.50 +SIR CCC CBC HBC1 108.586 1.50 +SIR CCC CBC HBC2 108.586 1.50 +SIR HBC1 CBC HBC2 107.505 1.50 +SIR CBC CCC O1C 117.968 3.00 +SIR CBC CCC O2C 117.968 3.00 +SIR O1C CCC O2C 124.063 1.82 +SIR CHD C4C NC 122.751 3.00 +SIR CHD C4C C3C 128.506 3.00 +SIR NC C4C C3C 108.743 1.50 +SIR C1D ND C4D 105.249 3.00 +SIR CHD C1D ND 122.751 3.00 +SIR CHD C1D C2D 128.506 3.00 +SIR ND C1D C2D 108.743 1.50 +SIR C1D C2D CAD 126.016 3.00 +SIR C1D C2D C3D 108.632 3.00 +SIR CAD C2D C3D 125.352 3.00 +SIR C2D CAD CBD 113.932 3.00 +SIR C2D CAD HAD1 109.001 1.50 +SIR C2D CAD HAD2 109.001 1.50 +SIR CBD CAD HAD1 108.631 1.50 +SIR CBD CAD HAD2 108.631 1.50 +SIR HAD1 CAD HAD2 107.419 2.31 +SIR CAD CBD CCD 114.716 3.00 +SIR CAD CBD HBD1 108.790 1.50 +SIR CAD CBD HBD2 108.790 1.50 +SIR CCD CBD HBD1 108.586 1.50 +SIR CCD CBD HBD2 108.586 1.50 +SIR HBD1 CBD HBD2 107.505 1.50 +SIR CBD CCD O1D 117.968 3.00 +SIR CBD CCD O2D 117.968 3.00 +SIR O1D CCD O2D 124.063 1.82 +SIR C2D C3D CDD 124.054 3.00 +SIR C2D C3D C4D 108.632 3.00 +SIR CDD C3D C4D 127.313 3.00 +SIR C3D CDD CED 115.773 1.50 +SIR C3D CDD HDD1 108.892 1.50 +SIR C3D CDD HDD2 108.892 1.50 +SIR CED CDD HDD1 108.334 1.50 +SIR CED CDD HDD2 108.334 1.50 +SIR HDD1 CDD HDD2 107.858 1.50 +SIR CDD CED O3D 117.724 3.00 +SIR CDD CED O4D 117.716 3.00 +SIR O3D CED O4D 124.544 2.16 +SIR C2B C3B CAB 114.479 1.67 +SIR C2B C3B C4B 103.889 3.00 +SIR C2B C3B H 110.439 1.50 +SIR CAB C3B C4B 111.549 3.00 +SIR CAB C3B H 109.515 1.50 +SIR C4B C3B H 111.033 3.00 +SIR CHB C1B NB 123.534 3.00 +SIR CHB C1B C2B 122.652 2.57 +SIR NB C1B C2B 113.814 1.50 +SIR C2A C3A CAA 114.479 1.67 +SIR C2A C3A C4A 103.889 3.00 +SIR C2A C3A H3A 110.439 1.50 +SIR CAA C3A C4A 111.549 3.00 +SIR CAA C3A H3A 109.515 1.50 +SIR C4A C3A H3A 111.033 3.00 +SIR CHA C4D ND 122.751 3.00 +SIR CHA C4D C3D 128.506 3.00 +SIR ND C4D C3D 108.743 1.50 +SIR NA CO ND 90.06 6.12 +SIR NA CO NB 90.06 6.12 +SIR NA CO NC 180.0 9.02 +SIR ND CO NB 180.0 9.02 +SIR ND CO NC 90.06 6.12 +SIR NB CO NC 90.06 6.12 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +SIR sp2_sp2_1 NA C1A CHA C4D 0.000 5.0 2 +SIR sp2_sp2_2 ND C4D CHA C1A 0.000 5.0 2 +SIR sp3_sp3_1 C3A CAA CBA CCA 180.000 10.0 3 +SIR sp3_sp3_2 C2A C3A CAA CBA 180.000 10.0 3 +SIR sp2_sp3_1 O1A CCA CBA CAA 120.000 20.0 6 +SIR sp2_sp3_2 CHB C4A C3A CAA -60.000 20.0 6 +SIR sp2_sp2_3 CHC C4B NB C1B 180.000 5.0 1 +SIR sp2_sp2_4 CHB C1B NB C4B 180.000 5.0 1 +SIR sp3_sp3_3 CDB C2B CMB HMB1 180.000 10.0 3 +SIR sp3_sp3_4 CMB C2B CDB CEB 180.000 10.0 3 +SIR sp3_sp3_5 CMB C2B C3B CAB 60.000 10.0 3 +SIR sp2_sp3_3 CHB C1B C2B CMB -60.000 20.0 6 +SIR sp2_sp2_5 NA C4A CHB C1B 0.000 5.0 2 +SIR sp2_sp2_6 NB C1B CHB C4A 0.000 5.0 2 +SIR sp2_sp3_4 O3B CEB CDB C2B 120.000 20.0 6 +SIR sp3_sp3_6 C3B CAB CBB CCB 180.000 10.0 3 +SIR sp3_sp3_7 C2B C3B CAB CBB 180.000 10.0 3 +SIR sp2_sp3_5 O1B CCB CBB CAB 120.000 20.0 6 +SIR sp2_sp2_7 NB C4B CHC C1C 0.000 5.0 2 +SIR sp2_sp2_8 NC C1C CHC C4B 0.000 5.0 2 +SIR sp2_sp3_6 CHC C4B C3B CAB -60.000 20.0 6 +SIR const_0 CHC C1C NC C4C 180.000 0.0 1 +SIR const_1 CHD C4C NC C1C 180.000 0.0 1 +SIR const_2 CHC C1C C2C CDC 0.000 0.0 1 +SIR sp2_sp3_7 C1C C2C CDC CEC -90.000 20.0 6 +SIR const_3 CDC C2C C3C CAC 0.000 0.0 1 +SIR sp2_sp3_8 O3C CEC CDC C2C 120.000 20.0 6 +SIR sp2_sp3_9 C2C C3C CAC CBC -90.000 20.0 6 +SIR const_4 CAC C3C C4C CHD 0.000 0.0 1 +SIR sp3_sp3_8 C3C CAC CBC CCC 180.000 10.0 3 +SIR sp2_sp2_9 NC C4C CHD C1D 0.000 5.0 2 +SIR sp2_sp2_10 ND C1D CHD C4C 0.000 5.0 2 +SIR sp2_sp3_10 O1C CCC CBC CAC 120.000 20.0 6 +SIR const_5 CHD C1D ND C4D 180.000 0.0 1 +SIR const_6 CHA C4D ND C1D 180.000 0.0 1 +SIR const_7 CHD C1D C2D CAD 0.000 0.0 1 +SIR sp2_sp3_11 C1D C2D CAD CBD -90.000 20.0 6 +SIR const_8 CAD C2D C3D CDD 0.000 0.0 1 +SIR sp3_sp3_9 C2D CAD CBD CCD 180.000 10.0 3 +SIR sp2_sp3_12 O1D CCD CBD CAD 120.000 20.0 6 +SIR sp2_sp2_11 CHB C4A NA C1A 180.000 5.0 1 +SIR sp2_sp2_12 CHA C1A NA C4A 180.000 5.0 1 +SIR sp2_sp3_13 C2D C3D CDD CED -90.000 20.0 6 +SIR const_9 CDD C3D C4D CHA 0.000 0.0 1 +SIR sp2_sp3_14 O3D CED CDD C3D 120.000 20.0 6 +SIR sp2_sp3_15 CHA C1A C2A CMA -60.000 20.0 6 +SIR sp3_sp3_10 CMA C2A C3A CAA 60.000 10.0 3 +SIR sp3_sp3_11 CDA C2A CMA HMA1 60.000 10.0 3 +SIR sp3_sp3_12 CMA C2A CDA CEA 60.000 10.0 3 +SIR sp2_sp3_16 O3A CEA CDA C2A 120.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +SIR chir_1 C2A C1A C3A CDA positive +SIR chir_2 C2B C1B C3B CDB positive +SIR chir_3 C3B C4B C2B CAB negative +SIR chir_4 C3A C4A C2A CAA positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +SIR plan-19 CO 0.060 +SIR plan-19 NA 0.060 +SIR plan-19 C1A 0.060 +SIR plan-19 C4A 0.060 +SIR plan-20 CO 0.060 +SIR plan-20 NB 0.060 +SIR plan-20 C4B 0.060 +SIR plan-20 C1B 0.060 +SIR plan-21 CO 0.060 +SIR plan-21 NC 0.060 +SIR plan-21 C1C 0.060 +SIR plan-21 C4C 0.060 +SIR plan-22 CO 0.060 +SIR plan-22 ND 0.060 +SIR plan-22 C1D 0.060 +SIR plan-22 C4D 0.060 +SIR plan-1 C1C 0.020 +SIR plan-1 C2C 0.020 +SIR plan-1 C3C 0.020 +SIR plan-1 C4C 0.020 +SIR plan-1 CAC 0.020 +SIR plan-1 CDC 0.020 +SIR plan-1 CHC 0.020 +SIR plan-1 CHD 0.020 +SIR plan-1 NC 0.020 +SIR plan-2 C1D 0.020 +SIR plan-2 C2D 0.020 +SIR plan-2 C3D 0.020 +SIR plan-2 C4D 0.020 +SIR plan-2 CAD 0.020 +SIR plan-2 CDD 0.020 +SIR plan-2 CHA 0.020 +SIR plan-2 CHD 0.020 +SIR plan-2 ND 0.020 +SIR plan-3 C1A 0.020 +SIR plan-3 C4D 0.020 +SIR plan-3 CHA 0.020 +SIR plan-3 HHA 0.020 +SIR plan-4 C1B 0.020 +SIR plan-4 C4A 0.020 +SIR plan-4 CHB 0.020 +SIR plan-4 HHB 0.020 +SIR plan-5 C1C 0.020 +SIR plan-5 C4B 0.020 +SIR plan-5 CHC 0.020 +SIR plan-5 HHC 0.020 +SIR plan-6 C1D 0.020 +SIR plan-6 C4C 0.020 +SIR plan-6 CHD 0.020 +SIR plan-6 HHD 0.020 +SIR plan-7 C1A 0.020 +SIR plan-7 C2A 0.020 +SIR plan-7 CHA 0.020 +SIR plan-7 NA 0.020 +SIR plan-8 CDA 0.020 +SIR plan-8 CEA 0.020 +SIR plan-8 O3A 0.020 +SIR plan-8 O4A 0.020 +SIR plan-9 CBA 0.020 +SIR plan-9 CCA 0.020 +SIR plan-9 O1A 0.020 +SIR plan-9 O2A 0.020 +SIR plan-10 C3A 0.020 +SIR plan-10 C4A 0.020 +SIR plan-10 CHB 0.020 +SIR plan-10 NA 0.020 +SIR plan-11 CDB 0.020 +SIR plan-11 CEB 0.020 +SIR plan-11 O3B 0.020 +SIR plan-11 O4B 0.020 +SIR plan-12 CBB 0.020 +SIR plan-12 CCB 0.020 +SIR plan-12 O1B 0.020 +SIR plan-12 O2B 0.020 +SIR plan-13 C3B 0.020 +SIR plan-13 C4B 0.020 +SIR plan-13 CHC 0.020 +SIR plan-13 NB 0.020 +SIR plan-14 CDC 0.020 +SIR plan-14 CEC 0.020 +SIR plan-14 O3C 0.020 +SIR plan-14 O4C 0.020 +SIR plan-15 CBC 0.020 +SIR plan-15 CCC 0.020 +SIR plan-15 O1C 0.020 +SIR plan-15 O2C 0.020 +SIR plan-16 CBD 0.020 +SIR plan-16 CCD 0.020 +SIR plan-16 O1D 0.020 +SIR plan-16 O2D 0.020 +SIR plan-17 CDD 0.020 +SIR plan-17 CED 0.020 +SIR plan-17 O3D 0.020 +SIR plan-17 O4D 0.020 +SIR plan-18 C1B 0.020 +SIR plan-18 C2B 0.020 +SIR plan-18 CHB 0.020 +SIR plan-18 NB 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +SIR ring-1 NA NO +SIR ring-1 C1A NO +SIR ring-1 C2A NO +SIR ring-1 C4A NO +SIR ring-1 C3A NO +SIR ring-2 NB NO +SIR ring-2 C2B NO +SIR ring-2 C4B NO +SIR ring-2 C3B NO +SIR ring-2 C1B NO +SIR ring-3 NC YES +SIR ring-3 C1C YES +SIR ring-3 C2C YES +SIR ring-3 C3C YES +SIR ring-3 C4C YES +SIR ring-4 ND YES +SIR ring-4 C1D YES +SIR ring-4 C2D YES +SIR ring-4 C3D YES +SIR ring-4 C4D YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SIR acedrg 311 'dictionary generator' +SIR 'acedrg_database' 12 'data source' +SIR rdkit 2019.09.1 'Chemoinformatics tool' +SIR servalcat 0.4.93 'optimization tool' +SIR metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/SIW.cif b/s/SIW.cif new file mode 100644 index 000000000..889f85105 --- /dev/null +++ b/s/SIW.cif @@ -0,0 +1,471 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +SIW SIW "Keggin (STA)" NON-POLYMER 41 41 . + +data_comp_SIW +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +SIW W2 W2 W W 11.00 54.549 1.381 40.657 +SIW W3 W3 W W 11.00 57.243 0.096 40.485 +SIW W1 W1 W W 11.00 55.144 -0.554 38.453 +SIW W5 W5 W W 11.00 56.981 -0.786 43.033 +SIW W4 W4 W W 11.00 54.282 0.500 43.203 +SIW W7 W7 W W 11.00 52.387 -0.092 41.363 +SIW W6 W6 W W 11.00 57.523 -2.539 41.041 +SIW W4E W4E W W 11.00 52.984 -2.028 39.161 +SIW W2E W2E W W 11.00 52.697 -3.003 41.975 +SIW W3E W3E W W 11.00 55.138 -4.167 41.824 +SIW W5E W5E W W 11.00 55.425 -3.190 39.008 +SIW W1E W1E W W 11.00 54.593 -2.415 43.816 +SIW O1 O1 O O -2 56.283 1.525 40.749 +SIW O10 O10 O O -1 54.585 3.027 40.092 +SIW O11 O11 O O -1 58.438 1.188 39.848 +SIW O12 O12 O O -1 55.439 0.266 36.947 +SIW O13 O13 O O -1 57.963 -0.391 44.414 +SIW O14 O14 O O -1 54.114 1.442 44.656 +SIW O15 O15 O O -2 57.897 0.343 42.078 +SIW O16 O16 O O -2 52.575 0.667 42.916 +SIW O17 O17 O O -2 58.383 -1.208 40.323 +SIW O18 O18 O O -2 53.564 -1.003 37.881 +SIW O1E O1E O O -2 53.450 -4.570 41.928 +SIW O2 O2 O O -2 55.992 0.557 43.535 +SIW O20 O20 O O -2 55.725 -2.032 37.745 +SIW O21 O21 O OC -1 54.123 -0.056 41.554 +SIW O22 O22 O OC -1 56.486 -1.182 41.405 +SIW O23 O23 O O -2 58.145 -1.993 42.570 +SIW O2E O2E O O -2 53.813 -3.337 38.372 +SIW O3 O3 O O -2 54.485 1.968 42.293 +SIW O3E O3E O O -2 52.353 -3.206 40.279 +SIW O4 O4 O OC -1 54.647 -1.752 39.624 +SIW O5 O5 O O -1 58.940 -3.530 40.843 +SIW O6 O6 O O -1 50.715 0.391 41.356 +SIW O7 O7 O O -2 52.811 1.443 40.662 +SIW O7E O7E O O -2 51.827 -1.511 42.204 +SIW O8 O8 O O -2 54.445 0.956 38.970 +SIW O8E O8E O O -2 52.969 -3.025 43.693 +SIW O9 O9 O O -2 56.802 -0.169 38.821 +SIW O9E O9E O O -2 55.130 -4.049 43.559 +SIW O10E O10E O O -1 51.158 -3.774 42.233 +SIW O11E O11E O O -1 55.535 -5.856 41.956 +SIW O12E O12E O O -1 54.558 -2.712 45.530 +SIW O13E O13E O O -1 55.945 -4.463 37.942 +SIW O14E O14E O O -1 51.565 -2.378 38.217 +SIW O15E O15E O O -2 55.027 -4.476 40.113 +SIW O16E O16E O O -2 52.081 -0.656 39.743 +SIW O17E O17E O O -2 56.860 -3.907 41.892 +SIW O18E O18E O O -2 53.904 -0.866 44.217 +SIW O19E O19E O OC -1 54.395 -2.609 42.091 +SIW O20E O20E O O -2 56.263 -1.988 44.071 +SIW O23E O23E O O -2 57.111 -3.053 39.428 +SIW SI1 SI1 SI SI 0 54.912 -1.400 41.169 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SIW O1 O +SIW O10 O +SIW O11 O +SIW O12 O +SIW O13 O +SIW O14 O +SIW O15 O +SIW O16 O +SIW O17 O +SIW O18 O +SIW O1E O +SIW O2 O +SIW O20 O +SIW O21 O(SiO3) +SIW O22 O(SiO3) +SIW O23 O +SIW O2E O +SIW O3 O +SIW O3E O +SIW O4 O(SiO3) +SIW O5 O +SIW O6 O +SIW O7 O +SIW O7E O +SIW O8 O +SIW O8E O +SIW O9 O +SIW O9E O +SIW O10E O +SIW O11E O +SIW O12E O +SIW O13E O +SIW O14E O +SIW O15E O +SIW O16E O +SIW O17E O +SIW O18E O +SIW O19E O(SiO3) +SIW O20E O +SIW O23E O +SIW SI1 Si(O)4 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +SIW O1 W2 SINGLE n 1.74 0.03 1.74 0.03 +SIW O1 W3 SINGLE n 1.74 0.03 1.74 0.03 +SIW O10 W2 SINGLE n 1.74 0.03 1.74 0.03 +SIW O11 W3 SINGLE n 1.74 0.03 1.74 0.03 +SIW O12 W1 SINGLE n 1.74 0.03 1.74 0.03 +SIW O13 W5 SINGLE n 1.74 0.03 1.74 0.03 +SIW O14 W4 SINGLE n 1.74 0.03 1.74 0.03 +SIW O15 W3 SINGLE n 1.74 0.03 1.74 0.03 +SIW O15 W5 SINGLE n 1.74 0.03 1.74 0.03 +SIW O16 W4 SINGLE n 1.74 0.03 1.74 0.03 +SIW O16 W7 SINGLE n 1.74 0.03 1.74 0.03 +SIW O17 W3 SINGLE n 1.74 0.03 1.74 0.03 +SIW O17 W6 SINGLE n 1.74 0.03 1.74 0.03 +SIW O18 W1 SINGLE n 1.74 0.03 1.74 0.03 +SIW O18 W4E SINGLE n 1.74 0.03 1.74 0.03 +SIW O1E W2E SINGLE n 1.74 0.03 1.74 0.03 +SIW O1E W3E SINGLE n 1.74 0.03 1.74 0.03 +SIW O2 W4 SINGLE n 1.74 0.03 1.74 0.03 +SIW O2 W5 SINGLE n 1.74 0.03 1.74 0.03 +SIW O20 W1 SINGLE n 1.74 0.03 1.74 0.03 +SIW O20 W5E SINGLE n 1.74 0.03 1.74 0.03 +SIW O21 W2 SINGLE n 1.74 0.03 1.74 0.03 +SIW O21 W4 SINGLE n 1.74 0.03 1.74 0.03 +SIW O21 W7 SINGLE n 1.74 0.03 1.74 0.03 +SIW O22 W3 SINGLE n 1.74 0.03 1.74 0.03 +SIW O22 W5 SINGLE n 1.74 0.03 1.74 0.03 +SIW O22 W6 SINGLE n 1.74 0.03 1.74 0.03 +SIW O23 W5 SINGLE n 1.74 0.03 1.74 0.03 +SIW O23 W6 SINGLE n 1.74 0.03 1.74 0.03 +SIW O2E W4E SINGLE n 1.74 0.03 1.74 0.03 +SIW O2E W5E SINGLE n 1.74 0.03 1.74 0.03 +SIW O3 W2 SINGLE n 1.74 0.03 1.74 0.03 +SIW O3 W4 SINGLE n 1.74 0.03 1.74 0.03 +SIW O3E W2E SINGLE n 1.74 0.03 1.74 0.03 +SIW O3E W4E SINGLE n 1.74 0.03 1.74 0.03 +SIW O4 W1 SINGLE n 1.74 0.03 1.74 0.03 +SIW O4 W4E SINGLE n 1.74 0.03 1.74 0.03 +SIW O4 W5E SINGLE n 1.74 0.03 1.74 0.03 +SIW O5 W6 SINGLE n 1.74 0.03 1.74 0.03 +SIW O6 W7 SINGLE n 1.74 0.03 1.74 0.03 +SIW O7 W2 SINGLE n 1.74 0.03 1.74 0.03 +SIW O7 W7 SINGLE n 1.74 0.03 1.74 0.03 +SIW O7E W2E SINGLE n 1.74 0.03 1.74 0.03 +SIW O7E W7 SINGLE n 1.74 0.03 1.74 0.03 +SIW O8 W1 SINGLE n 1.74 0.03 1.74 0.03 +SIW O8 W2 SINGLE n 1.74 0.03 1.74 0.03 +SIW O8E W1E SINGLE n 1.74 0.03 1.74 0.03 +SIW O8E W2E SINGLE n 1.74 0.03 1.74 0.03 +SIW O9 W1 SINGLE n 1.74 0.03 1.74 0.03 +SIW O9 W3 SINGLE n 1.74 0.03 1.74 0.03 +SIW O9E W1E SINGLE n 1.74 0.03 1.74 0.03 +SIW O9E W3E SINGLE n 1.74 0.03 1.74 0.03 +SIW W1E O12E SINGLE n 1.74 0.03 1.74 0.03 +SIW W1E O18E SINGLE n 1.74 0.03 1.74 0.03 +SIW W1E O19E SINGLE n 1.74 0.03 1.74 0.03 +SIW W1E O20E SINGLE n 1.74 0.03 1.74 0.03 +SIW W2E O10E SINGLE n 1.74 0.03 1.74 0.03 +SIW W2E O19E SINGLE n 1.74 0.03 1.74 0.03 +SIW W3E O11E SINGLE n 1.74 0.03 1.74 0.03 +SIW W3E O15E SINGLE n 1.74 0.03 1.74 0.03 +SIW W3E O17E SINGLE n 1.74 0.03 1.74 0.03 +SIW W3E O19E SINGLE n 1.74 0.03 1.74 0.03 +SIW W4 O18E SINGLE n 1.74 0.03 1.74 0.03 +SIW W4E O14E SINGLE n 1.74 0.03 1.74 0.03 +SIW W4E O16E SINGLE n 1.74 0.03 1.74 0.03 +SIW W5 O20E SINGLE n 1.74 0.03 1.74 0.03 +SIW W5E O13E SINGLE n 1.74 0.03 1.74 0.03 +SIW W5E O15E SINGLE n 1.74 0.03 1.74 0.03 +SIW W5E O23E SINGLE n 1.74 0.03 1.74 0.03 +SIW W6 O17E SINGLE n 1.74 0.03 1.74 0.03 +SIW W6 O23E SINGLE n 1.74 0.03 1.74 0.03 +SIW W7 O16E SINGLE n 1.74 0.03 1.74 0.03 +SIW O21 SI1 SINGLE n 1.609 0.0200 1.609 0.0200 +SIW O22 SI1 SINGLE n 1.609 0.0200 1.609 0.0200 +SIW O4 SI1 SINGLE n 1.609 0.0200 1.609 0.0200 +SIW O19E SI1 SINGLE n 1.609 0.0200 1.609 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +SIW W2 O1 W3 109.47 5.0 +SIW W2 O21 W4 109.47 5.0 +SIW W2 O21 W7 109.47 5.0 +SIW W2 O21 SI1 109.47 5.0 +SIW W2 O3 W4 109.47 5.0 +SIW W2 O7 W7 109.47 5.0 +SIW W2 O8 W1 109.47 5.0 +SIW W3 O15 W5 109.47 5.0 +SIW W3 O17 W6 109.47 5.0 +SIW W3 O22 W5 109.47 5.0 +SIW W3 O22 W6 109.47 5.0 +SIW W3 O22 SI1 109.47 5.0 +SIW W3 O9 W1 109.47 5.0 +SIW W1 O18 W4E 109.47 5.0 +SIW W1 O20 W5E 109.47 5.0 +SIW W1 O4 W4E 109.47 5.0 +SIW W1 O4 W5E 109.47 5.0 +SIW W1 O4 SI1 109.47 5.0 +SIW W5 O2 W4 109.47 5.0 +SIW W5 O22 W6 109.47 5.0 +SIW W5 O22 SI1 109.47 5.0 +SIW W5 O23 W6 109.47 5.0 +SIW W5 O20E W1E 109.47 5.0 +SIW W4 O16 W7 109.47 5.0 +SIW W4 O21 W7 109.47 5.0 +SIW W4 O21 SI1 109.47 5.0 +SIW W4 O18E W1E 109.47 5.0 +SIW W7 O21 SI1 109.47 5.0 +SIW W7 O7E W2E 109.47 5.0 +SIW W7 O16E W4E 109.47 5.0 +SIW W6 O22 SI1 109.47 5.0 +SIW W6 O17E W3E 109.47 5.0 +SIW W6 O23E W5E 109.47 5.0 +SIW W4E O2E W5E 109.47 5.0 +SIW W4E O3E W2E 109.47 5.0 +SIW W4E O4 W5E 109.47 5.0 +SIW W4E O4 SI1 109.47 5.0 +SIW W2E O1E W3E 109.47 5.0 +SIW W2E O8E W1E 109.47 5.0 +SIW W2E O19E W1E 109.47 5.0 +SIW W2E O19E W3E 109.47 5.0 +SIW W2E O19E SI1 109.47 5.0 +SIW W3E O9E W1E 109.47 5.0 +SIW W3E O15E W5E 109.47 5.0 +SIW W3E O19E W1E 109.47 5.0 +SIW W3E O19E SI1 109.47 5.0 +SIW W5E O4 SI1 109.47 5.0 +SIW W1E O19E SI1 109.47 5.0 +SIW O21 SI1 O22 109.410 3.00 +SIW O21 SI1 O4 109.410 3.00 +SIW O21 SI1 O19E 109.410 3.00 +SIW O22 SI1 O4 109.410 3.00 +SIW O22 SI1 O19E 109.410 3.00 +SIW O4 SI1 O19E 109.410 3.00 +SIW O18 W1 O20 89.68 7.0 +SIW O18 W1 O4 89.68 7.0 +SIW O18 W1 O8 89.68 7.0 +SIW O18 W1 O9 168.94 8.32 +SIW O18 W1 O12 89.68 7.0 +SIW O20 W1 O4 89.68 7.0 +SIW O20 W1 O8 168.94 8.32 +SIW O20 W1 O9 89.68 7.0 +SIW O20 W1 O12 89.68 7.0 +SIW O4 W1 O8 89.68 7.0 +SIW O4 W1 O9 89.68 7.0 +SIW O4 W1 O12 168.32 7.43 +SIW O8 W1 O9 89.68 7.0 +SIW O8 W1 O12 89.68 7.0 +SIW O9 W1 O12 89.68 7.0 +SIW O9E W1E O8E 89.68 7.0 +SIW O9E W1E O12E 89.68 7.0 +SIW O9E W1E O18E 168.94 8.32 +SIW O9E W1E O19E 89.68 7.0 +SIW O9E W1E O20E 89.68 7.0 +SIW O8E W1E O12E 89.68 7.0 +SIW O8E W1E O18E 89.68 7.0 +SIW O8E W1E O19E 89.68 7.0 +SIW O8E W1E O20E 168.94 8.32 +SIW O12E W1E O18E 89.68 7.0 +SIW O12E W1E O19E 168.32 7.43 +SIW O12E W1E O20E 89.68 7.0 +SIW O18E W1E O19E 89.68 7.0 +SIW O18E W1E O20E 89.68 7.0 +SIW O19E W1E O20E 89.68 7.0 +SIW O7 W2 O21 89.68 7.0 +SIW O7 W2 O8 89.68 7.0 +SIW O7 W2 O1 168.94 8.32 +SIW O7 W2 O10 89.68 7.0 +SIW O7 W2 O3 89.68 7.0 +SIW O21 W2 O8 89.68 7.0 +SIW O21 W2 O1 89.68 7.0 +SIW O21 W2 O10 168.94 8.32 +SIW O21 W2 O3 89.68 7.0 +SIW O8 W2 O1 89.68 7.0 +SIW O8 W2 O10 89.68 7.0 +SIW O8 W2 O3 168.32 7.43 +SIW O1 W2 O10 89.68 7.0 +SIW O1 W2 O3 89.68 7.0 +SIW O10 W2 O3 89.68 7.0 +SIW O1E W2E O10E 89.68 7.0 +SIW O1E W2E O3E 89.68 7.0 +SIW O1E W2E O7E 168.94 8.32 +SIW O1E W2E O8E 89.68 7.0 +SIW O1E W2E O19E 89.68 7.0 +SIW O10E W2E O3E 89.68 7.0 +SIW O10E W2E O7E 89.68 7.0 +SIW O10E W2E O8E 89.68 7.0 +SIW O10E W2E O19E 168.94 8.32 +SIW O3E W2E O7E 89.68 7.0 +SIW O3E W2E O8E 168.32 7.43 +SIW O3E W2E O19E 89.68 7.0 +SIW O7E W2E O8E 89.68 7.0 +SIW O7E W2E O19E 89.68 7.0 +SIW O8E W2E O19E 89.68 7.0 +SIW O22 W3 O9 89.68 7.0 +SIW O22 W3 O1 89.68 7.0 +SIW O22 W3 O17 89.68 7.0 +SIW O22 W3 O11 168.94 8.32 +SIW O22 W3 O15 89.68 7.0 +SIW O9 W3 O1 89.68 7.0 +SIW O9 W3 O17 89.68 7.0 +SIW O9 W3 O11 89.68 7.0 +SIW O9 W3 O15 168.94 8.32 +SIW O1 W3 O17 168.32 7.43 +SIW O1 W3 O11 89.68 7.0 +SIW O1 W3 O15 89.68 7.0 +SIW O17 W3 O11 89.68 7.0 +SIW O17 W3 O15 89.68 7.0 +SIW O11 W3 O15 89.68 7.0 +SIW O1E W3E O9E 89.68 7.0 +SIW O1E W3E O15E 89.68 7.0 +SIW O1E W3E O19E 89.68 7.0 +SIW O1E W3E O11E 89.68 7.0 +SIW O1E W3E O17E 168.94 8.32 +SIW O9E W3E O15E 168.94 8.32 +SIW O9E W3E O19E 89.68 7.0 +SIW O9E W3E O11E 89.68 7.0 +SIW O9E W3E O17E 89.68 7.0 +SIW O15E W3E O19E 89.68 7.0 +SIW O15E W3E O11E 89.68 7.0 +SIW O15E W3E O17E 89.68 7.0 +SIW O19E W3E O11E 168.32 7.43 +SIW O19E W3E O17E 89.68 7.0 +SIW O11E W3E O17E 89.68 7.0 +SIW O16 W4 O2 168.94 8.32 +SIW O16 W4 O18E 89.68 7.0 +SIW O16 W4 O21 89.68 7.0 +SIW O16 W4 O14 89.68 7.0 +SIW O16 W4 O3 89.68 7.0 +SIW O2 W4 O18E 89.68 7.0 +SIW O2 W4 O21 89.68 7.0 +SIW O2 W4 O14 89.68 7.0 +SIW O2 W4 O3 89.68 7.0 +SIW O18E W4 O21 89.68 7.0 +SIW O18E W4 O14 89.68 7.0 +SIW O18E W4 O3 168.94 8.32 +SIW O21 W4 O14 168.32 7.43 +SIW O21 W4 O3 89.68 7.0 +SIW O14 W4 O3 89.68 7.0 +SIW O2E W4E O3E 89.68 7.0 +SIW O2E W4E O14E 89.68 7.0 +SIW O2E W4E O18 89.68 7.0 +SIW O2E W4E O4 89.68 7.0 +SIW O2E W4E O16E 168.94 8.32 +SIW O3E W4E O14E 89.68 7.0 +SIW O3E W4E O18 168.94 8.32 +SIW O3E W4E O4 89.68 7.0 +SIW O3E W4E O16E 89.68 7.0 +SIW O14E W4E O18 89.68 7.0 +SIW O14E W4E O4 168.32 7.43 +SIW O14E W4E O16E 89.68 7.0 +SIW O18 W4E O4 89.68 7.0 +SIW O18 W4E O16E 89.68 7.0 +SIW O4 W4E O16E 89.68 7.0 +SIW O2 W5 O20E 89.68 7.0 +SIW O2 W5 O22 89.68 7.0 +SIW O2 W5 O13 89.68 7.0 +SIW O2 W5 O23 168.94 8.32 +SIW O2 W5 O15 89.68 7.0 +SIW O20E W5 O22 89.68 7.0 +SIW O20E W5 O13 89.68 7.0 +SIW O20E W5 O23 89.68 7.0 +SIW O20E W5 O15 168.94 8.32 +SIW O22 W5 O13 168.32 7.43 +SIW O22 W5 O23 89.68 7.0 +SIW O22 W5 O15 89.68 7.0 +SIW O13 W5 O23 89.68 7.0 +SIW O13 W5 O15 89.68 7.0 +SIW O23 W5 O15 89.68 7.0 +SIW O2E W5E O15E 89.68 7.0 +SIW O2E W5E O20 89.68 7.0 +SIW O2E W5E O4 89.68 7.0 +SIW O2E W5E O13E 89.68 7.0 +SIW O2E W5E O23E 168.94 8.32 +SIW O15E W5E O20 168.94 8.32 +SIW O15E W5E O4 89.68 7.0 +SIW O15E W5E O13E 89.68 7.0 +SIW O15E W5E O23E 89.68 7.0 +SIW O20 W5E O4 89.68 7.0 +SIW O20 W5E O13E 89.68 7.0 +SIW O20 W5E O23E 89.68 7.0 +SIW O4 W5E O13E 168.32 7.43 +SIW O4 W5E O23E 89.68 7.0 +SIW O13E W5E O23E 89.68 7.0 +SIW O22 W6 O23 89.68 7.0 +SIW O22 W6 O17E 89.68 7.0 +SIW O22 W6 O17 89.68 7.0 +SIW O22 W6 O5 168.94 8.32 +SIW O22 W6 O23E 89.68 7.0 +SIW O23 W6 O17E 89.68 7.0 +SIW O23 W6 O17 89.68 7.0 +SIW O23 W6 O5 89.68 7.0 +SIW O23 W6 O23E 168.94 8.32 +SIW O17E W6 O17 168.32 7.43 +SIW O17E W6 O5 89.68 7.0 +SIW O17E W6 O23E 89.68 7.0 +SIW O17 W6 O5 89.68 7.0 +SIW O17 W6 O23E 89.68 7.0 +SIW O5 W6 O23E 89.68 7.0 +SIW O6 W7 O7 89.68 7.0 +SIW O6 W7 O16 89.68 7.0 +SIW O6 W7 O7E 89.68 7.0 +SIW O6 W7 O21 168.94 8.32 +SIW O6 W7 O16E 89.68 7.0 +SIW O7 W7 O16 89.68 7.0 +SIW O7 W7 O7E 168.94 8.32 +SIW O7 W7 O21 89.68 7.0 +SIW O7 W7 O16E 89.68 7.0 +SIW O16 W7 O7E 89.68 7.0 +SIW O16 W7 O21 89.68 7.0 +SIW O16 W7 O16E 168.32 7.43 +SIW O7E W7 O21 89.68 7.0 +SIW O7E W7 O16E 89.68 7.0 +SIW O21 W7 O16E 89.68 7.0 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +SIW chir_1 SI1 O21 O22 O4 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SIW acedrg 311 'dictionary generator' +SIW 'acedrg_database' 12 'data source' +SIW rdkit 2019.09.1 'Chemoinformatics tool' +SIW servalcat 0.4.93 'optimization tool' +SIW metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/SKZ.cif b/s/SKZ.cif new file mode 100644 index 000000000..658104ad3 --- /dev/null +++ b/s/SKZ.cif @@ -0,0 +1,414 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +SKZ SKZ "[2-(hydroxy-kappaO)-4-[(3-{(hydroxy-kappaO)[1-(hydroxy-kappaO)ethenyl]amino}propyl)amino]-2-{2-[(3-{(hydroxy-kappaO)[1-(hydroxy-kappaO)ethenyl]amino}propyl)amino]-2-oxoethyl}-4-oxobutanoato(6-)-kappaO]iron" NON-POLYMER 51 29 . + +data_comp_SKZ +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +SKZ FE FE FE FE 6.00 20.156 7.035 21.004 +SKZ C1 C1 C CT 0 19.015 7.197 18.338 +SKZ O2 O2 O OC -1 18.954 7.866 19.617 +SKZ C3 C3 C C 0 20.108 6.106 18.394 +SKZ O4 O4 O O 0 20.552 5.655 17.307 +SKZ O5 O5 O OC -1 20.465 5.706 19.532 +SKZ C6 C6 C CH2 0 19.309 8.304 17.295 +SKZ C7 C7 C CH2 0 17.602 6.591 18.081 +SKZ C8 C8 C C 0 17.339 5.216 18.666 +SKZ O9 O9 O O 0 17.597 4.207 17.991 +SKZ C11 C11 C CH2 0 17.531 3.299 21.407 +SKZ C12 C12 C CH2 0 17.994 4.061 22.651 +SKZ N13 N13 N NH0 0 19.078 5.001 22.365 +SKZ O14 O14 O OC -1 18.617 6.108 21.853 +SKZ C15 C15 C C 0 20.439 4.917 22.528 +SKZ O16 O16 O OC -1 21.174 5.877 22.295 +SKZ C17 C17 C C2 0 21.058 3.603 22.966 +SKZ C18 C18 C C 0 20.642 9.008 17.455 +SKZ O19 O19 O O 0 21.612 8.649 16.772 +SKZ C21 C21 C CH2 0 23.007 10.339 19.281 +SKZ C22 C22 C CH2 0 22.876 10.080 20.784 +SKZ N23 N23 N NH0 0 21.754 9.225 21.185 +SKZ O24 O24 O OC -1 21.822 8.058 20.602 +SKZ C25 C25 C C 0 20.695 9.418 22.045 +SKZ C26 C26 C C2 0 20.507 10.764 22.723 +SKZ N26 N26 N NH1 0 20.712 10.015 18.344 +SKZ C27 C27 C CH2 0 21.812 10.950 18.564 +SKZ O27 O27 O OC -1 19.877 8.530 22.282 +SKZ N28 N28 N NH1 0 16.812 5.138 19.901 +SKZ C29 C29 C CH2 0 16.401 3.926 20.604 +SKZ H6 H6 H H 0 18.598 8.978 17.337 +SKZ H6A H6A H H 0 19.275 7.910 16.397 +SKZ H7 H7 H H 0 17.449 6.539 17.113 +SKZ H7A H7A H H 0 16.929 7.212 18.430 +SKZ H11 H11 H H 0 18.302 3.179 20.815 +SKZ H11A H11A H H 0 17.253 2.402 21.683 +SKZ H12 H12 H H 0 18.283 3.423 23.312 +SKZ H12A H12A H H 0 17.243 4.545 23.023 +SKZ H17 H17 H H 0 21.996 3.541 23.092 +SKZ H17A H17A H H 0 20.560 2.812 23.119 +SKZ H21 H21 H H 0 23.779 10.925 19.141 +SKZ H21A H21A H H 0 23.229 9.493 18.842 +SKZ H22 H22 H H 0 22.806 10.931 21.224 +SKZ H22A H22A H H 0 23.695 9.669 21.085 +SKZ H26 H26 H H 0 19.781 10.891 23.320 +SKZ H26A H26A H H 0 21.072 11.510 22.590 +SKZ HN26 HN26 H H 0 20.023 10.140 18.872 +SKZ H27 H27 H H 0 22.106 11.295 17.696 +SKZ H27A H27A H H 0 21.479 11.711 19.082 +SKZ HN28 HN28 H H 0 16.699 5.881 20.353 +SKZ H29 H29 H H 0 15.659 4.145 21.205 +SKZ H29A H29A H H 0 16.070 3.276 19.952 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SKZ C1 C(CCHH)2(COO)(O) +SKZ O2 O(CC3) +SKZ C3 C(CCCO)(O)2 +SKZ O4 O(CCO) +SKZ O5 O(CCO) +SKZ C6 C(CCCO)(CNO)(H)2 +SKZ C7 C(CCCO)(CNO)(H)2 +SKZ C8 C(CCHH)(NCH)(O) +SKZ O9 O(CCN) +SKZ C11 C(CHHN)2(H)2 +SKZ C12 C(CCHH)(NCO)(H)2 +SKZ N13 N(CCHH)(CCO)(O) +SKZ O14 O(NCC) +SKZ C15 C(CHH)(NCO)(O) +SKZ O16 O(CCN) +SKZ C17 C(CNO)(H)2 +SKZ C18 C(CCHH)(NCH)(O) +SKZ O19 O(CCN) +SKZ C21 C(CHHN)2(H)2 +SKZ C22 C(CCHH)(NCO)(H)2 +SKZ N23 N(CCHH)(CCO)(O) +SKZ O24 O(NCC) +SKZ C25 C(CHH)(NCO)(O) +SKZ C26 C(CNO)(H)2 +SKZ N26 N(CCHH)(CCO)(H) +SKZ C27 C(CCHH)(NCH)(H)2 +SKZ O27 O(CCN) +SKZ N28 N(CCHH)(CCO)(H) +SKZ C29 C(CCHH)(NCH)(H)2 +SKZ H6 H(CCCH) +SKZ H6A H(CCCH) +SKZ H7 H(CCCH) +SKZ H7A H(CCCH) +SKZ H11 H(CCCH) +SKZ H11A H(CCCH) +SKZ H12 H(CCHN) +SKZ H12A H(CCHN) +SKZ H17 H(CCH) +SKZ H17A H(CCH) +SKZ H21 H(CCCH) +SKZ H21A H(CCCH) +SKZ H22 H(CCHN) +SKZ H22A H(CCHN) +SKZ H26 H(CCH) +SKZ H26A H(CCH) +SKZ HN26 H(NCC) +SKZ H27 H(CCHN) +SKZ H27A H(CCHN) +SKZ HN28 H(NCC) +SKZ H29 H(CCHN) +SKZ H29A H(CCHN) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +SKZ O5 FE SINGLE n 2.04 0.08 2.04 0.08 +SKZ O2 FE SINGLE n 2.04 0.08 2.04 0.08 +SKZ O24 FE SINGLE n 2.04 0.08 2.04 0.08 +SKZ FE O14 SINGLE n 2.04 0.08 2.04 0.08 +SKZ FE O16 SINGLE n 2.04 0.08 2.04 0.08 +SKZ FE O27 SINGLE n 2.04 0.08 2.04 0.08 +SKZ C1 C6 SINGLE n 1.524 0.0200 1.524 0.0200 +SKZ C1 C7 SINGLE n 1.524 0.0200 1.524 0.0200 +SKZ C1 C3 SINGLE n 1.532 0.0163 1.532 0.0163 +SKZ C1 O2 SINGLE n 1.444 0.0100 1.444 0.0100 +SKZ C3 O4 DOUBLE n 1.253 0.0200 1.253 0.0200 +SKZ C3 O5 SINGLE n 1.253 0.0200 1.253 0.0200 +SKZ C6 C18 SINGLE n 1.513 0.0100 1.513 0.0100 +SKZ C7 C8 SINGLE n 1.513 0.0100 1.513 0.0100 +SKZ C8 O9 DOUBLE n 1.234 0.0183 1.234 0.0183 +SKZ C8 N28 SINGLE n 1.338 0.0100 1.338 0.0100 +SKZ C11 C29 SINGLE n 1.517 0.0120 1.517 0.0120 +SKZ C11 C12 SINGLE n 1.514 0.0200 1.514 0.0200 +SKZ C12 N13 SINGLE n 1.455 0.0111 1.455 0.0111 +SKZ N13 O14 SINGLE n 1.298 0.0200 1.298 0.0200 +SKZ N13 C15 SINGLE n 1.341 0.0200 1.341 0.0200 +SKZ C15 O16 SINGLE n 1.230 0.0152 1.230 0.0152 +SKZ C15 C17 DOUBLE n 1.500 0.0200 1.500 0.0200 +SKZ C18 O19 DOUBLE n 1.234 0.0183 1.234 0.0183 +SKZ C18 N26 SINGLE n 1.338 0.0100 1.338 0.0100 +SKZ C21 C27 SINGLE n 1.517 0.0120 1.517 0.0120 +SKZ C21 C22 SINGLE n 1.514 0.0200 1.514 0.0200 +SKZ C22 N23 SINGLE n 1.455 0.0111 1.455 0.0111 +SKZ N23 O24 SINGLE n 1.298 0.0200 1.298 0.0200 +SKZ N23 C25 SINGLE n 1.341 0.0200 1.341 0.0200 +SKZ C25 O27 SINGLE n 1.230 0.0152 1.230 0.0152 +SKZ C25 C26 DOUBLE n 1.500 0.0200 1.500 0.0200 +SKZ N26 C27 SINGLE n 1.456 0.0106 1.456 0.0106 +SKZ N28 C29 SINGLE n 1.456 0.0106 1.456 0.0106 +SKZ C6 H6 SINGLE n 1.092 0.0100 0.980 0.0132 +SKZ C6 H6A SINGLE n 1.092 0.0100 0.980 0.0132 +SKZ C7 H7 SINGLE n 1.092 0.0100 0.980 0.0132 +SKZ C7 H7A SINGLE n 1.092 0.0100 0.980 0.0132 +SKZ C11 H11 SINGLE n 1.092 0.0100 0.979 0.0176 +SKZ C11 H11A SINGLE n 1.092 0.0100 0.979 0.0176 +SKZ C12 H12 SINGLE n 1.092 0.0100 0.965 0.0200 +SKZ C12 H12A SINGLE n 1.092 0.0100 0.965 0.0200 +SKZ C17 H17 SINGLE n 1.085 0.0150 0.948 0.0200 +SKZ C17 H17A SINGLE n 1.085 0.0150 0.948 0.0200 +SKZ C21 H21 SINGLE n 1.092 0.0100 0.979 0.0176 +SKZ C21 H21A SINGLE n 1.092 0.0100 0.979 0.0176 +SKZ C22 H22 SINGLE n 1.092 0.0100 0.965 0.0200 +SKZ C22 H22A SINGLE n 1.092 0.0100 0.965 0.0200 +SKZ C26 H26 SINGLE n 1.085 0.0150 0.948 0.0200 +SKZ C26 H26A SINGLE n 1.085 0.0150 0.948 0.0200 +SKZ N26 HN26 SINGLE n 1.013 0.0120 0.874 0.0200 +SKZ C27 H27 SINGLE n 1.092 0.0100 0.979 0.0175 +SKZ C27 H27A SINGLE n 1.092 0.0100 0.979 0.0175 +SKZ N28 HN28 SINGLE n 1.013 0.0120 0.874 0.0200 +SKZ C29 H29 SINGLE n 1.092 0.0100 0.979 0.0175 +SKZ C29 H29A SINGLE n 1.092 0.0100 0.979 0.0175 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +SKZ FE O5 C3 109.47 5.0 +SKZ FE O2 C1 109.47 5.0 +SKZ FE O24 N23 109.47 5.0 +SKZ FE O14 N13 109.47 5.0 +SKZ FE O16 C15 109.47 5.0 +SKZ FE O27 C25 109.47 5.0 +SKZ C6 C1 C7 111.740 3.00 +SKZ C6 C1 C3 111.176 3.00 +SKZ C6 C1 O2 110.075 3.00 +SKZ C7 C1 C3 111.176 3.00 +SKZ C7 C1 O2 110.075 3.00 +SKZ C3 C1 O2 109.609 3.00 +SKZ C1 C3 O4 117.281 2.77 +SKZ C1 C3 O5 117.281 2.77 +SKZ O4 C3 O5 125.438 1.50 +SKZ C1 C6 C18 113.126 2.01 +SKZ C1 C6 H6 109.127 1.50 +SKZ C1 C6 H6A 109.127 1.50 +SKZ C18 C6 H6 108.979 1.50 +SKZ C18 C6 H6A 108.979 1.50 +SKZ H6 C6 H6A 107.705 2.23 +SKZ C1 C7 C8 113.126 2.01 +SKZ C1 C7 H7 109.127 1.50 +SKZ C1 C7 H7A 109.127 1.50 +SKZ C8 C7 H7 108.979 1.50 +SKZ C8 C7 H7A 108.979 1.50 +SKZ H7 C7 H7A 107.705 2.23 +SKZ C7 C8 O9 121.526 2.07 +SKZ C7 C8 N28 116.443 2.17 +SKZ O9 C8 N28 122.032 1.50 +SKZ C29 C11 C12 114.171 3.00 +SKZ C29 C11 H11 108.968 1.50 +SKZ C29 C11 H11A 108.968 1.50 +SKZ C12 C11 H11 108.801 1.50 +SKZ C12 C11 H11A 108.801 1.50 +SKZ H11 C11 H11A 107.601 2.35 +SKZ C11 C12 N13 112.266 2.83 +SKZ C11 C12 H12 109.155 1.50 +SKZ C11 C12 H12A 109.155 1.50 +SKZ N13 C12 H12 109.678 1.50 +SKZ N13 C12 H12A 109.678 1.50 +SKZ H12 C12 H12A 108.421 1.50 +SKZ C12 N13 O14 114.479 2.93 +SKZ C12 N13 C15 121.975 3.00 +SKZ O14 N13 C15 123.546 3.00 +SKZ N13 C15 O16 123.128 2.42 +SKZ N13 C15 C17 115.442 1.50 +SKZ O16 C15 C17 121.431 3.00 +SKZ C15 C17 H17 121.191 3.00 +SKZ C15 C17 H17A 121.191 3.00 +SKZ H17 C17 H17A 117.617 3.00 +SKZ C6 C18 O19 121.526 2.07 +SKZ C6 C18 N26 116.443 2.17 +SKZ O19 C18 N26 122.032 1.50 +SKZ C27 C21 C22 114.171 3.00 +SKZ C27 C21 H21 108.968 1.50 +SKZ C27 C21 H21A 108.968 1.50 +SKZ C22 C21 H21 108.801 1.50 +SKZ C22 C21 H21A 108.801 1.50 +SKZ H21 C21 H21A 107.601 2.35 +SKZ C21 C22 N23 112.266 2.83 +SKZ C21 C22 H22 109.155 1.50 +SKZ C21 C22 H22A 109.155 1.50 +SKZ N23 C22 H22 109.678 1.50 +SKZ N23 C22 H22A 109.678 1.50 +SKZ H22 C22 H22A 108.421 1.50 +SKZ C22 N23 O24 114.479 2.93 +SKZ C22 N23 C25 121.975 3.00 +SKZ O24 N23 C25 123.546 3.00 +SKZ N23 C25 O27 123.128 2.42 +SKZ N23 C25 C26 115.442 1.50 +SKZ O27 C25 C26 121.431 3.00 +SKZ C25 C26 H26 121.191 3.00 +SKZ C25 C26 H26A 121.191 3.00 +SKZ H26 C26 H26A 117.617 3.00 +SKZ C18 N26 C27 124.354 3.00 +SKZ C18 N26 HN26 117.506 3.00 +SKZ C27 N26 HN26 118.140 3.00 +SKZ C21 C27 N26 111.909 2.44 +SKZ C21 C27 H27 109.341 1.50 +SKZ C21 C27 H27A 109.341 1.50 +SKZ N26 C27 H27 108.989 1.50 +SKZ N26 C27 H27A 108.989 1.50 +SKZ H27 C27 H27A 107.932 1.94 +SKZ C8 N28 C29 124.354 3.00 +SKZ C8 N28 HN28 117.506 3.00 +SKZ C29 N28 HN28 118.140 3.00 +SKZ C11 C29 N28 111.909 2.44 +SKZ C11 C29 H29 109.341 1.50 +SKZ C11 C29 H29A 109.341 1.50 +SKZ N28 C29 H29 108.989 1.50 +SKZ N28 C29 H29A 108.989 1.50 +SKZ H29 C29 H29A 107.932 1.94 +SKZ O2 FE O5 90.02 6.12 +SKZ O2 FE O24 90.02 6.12 +SKZ O2 FE O14 90.02 6.12 +SKZ O2 FE O16 180.0 10.18 +SKZ O2 FE O27 90.02 6.12 +SKZ O5 FE O24 90.02 6.12 +SKZ O5 FE O14 90.02 6.12 +SKZ O5 FE O16 90.02 6.12 +SKZ O5 FE O27 180.0 10.18 +SKZ O24 FE O14 180.0 10.18 +SKZ O24 FE O16 90.02 6.12 +SKZ O24 FE O27 90.02 6.12 +SKZ O14 FE O16 90.02 6.12 +SKZ O14 FE O27 90.02 6.12 +SKZ O16 FE O27 90.02 6.12 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +SKZ sp2_sp3_1 O4 C3 C1 C6 120.000 20.0 6 +SKZ sp3_sp3_1 C7 C1 C6 C18 -60.000 10.0 3 +SKZ sp3_sp3_2 C6 C1 C7 C8 -60.000 10.0 3 +SKZ sp2_sp3_2 O14 N13 C12 C11 120.000 20.0 6 +SKZ sp2_sp2_1 O16 C15 N13 C12 0.000 5.0 2 +SKZ sp2_sp2_2 N13 C15 C17 H17 180.000 5.0 2 +SKZ sp2_sp2_3 C6 C18 N26 C27 180.000 5.0 2 +SKZ sp3_sp3_3 C27 C21 C22 N23 180.000 10.0 3 +SKZ sp3_sp3_4 C22 C21 C27 N26 180.000 10.0 3 +SKZ sp2_sp3_3 O24 N23 C22 C21 120.000 20.0 6 +SKZ sp2_sp2_4 O27 C25 N23 C22 0.000 5.0 2 +SKZ sp2_sp2_5 N23 C25 C26 H26 180.000 5.0 2 +SKZ sp2_sp3_4 C18 N26 C27 C21 120.000 20.0 6 +SKZ sp2_sp3_5 C8 N28 C29 C11 120.000 20.0 6 +SKZ sp2_sp3_6 O19 C18 C6 C1 120.000 20.0 6 +SKZ sp2_sp3_7 O9 C8 C7 C1 120.000 20.0 6 +SKZ sp2_sp2_6 C7 C8 N28 C29 180.000 5.0 2 +SKZ sp3_sp3_5 C29 C11 C12 N13 180.000 10.0 3 +SKZ sp3_sp3_6 C12 C11 C29 N28 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +SKZ chir_1 C1 O2 C3 C6 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +SKZ plan-1 C1 0.020 +SKZ plan-1 C3 0.020 +SKZ plan-1 O4 0.020 +SKZ plan-1 O5 0.020 +SKZ plan-2 C7 0.020 +SKZ plan-2 C8 0.020 +SKZ plan-2 N28 0.020 +SKZ plan-2 O9 0.020 +SKZ plan-3 C12 0.020 +SKZ plan-3 C15 0.020 +SKZ plan-3 N13 0.020 +SKZ plan-3 O14 0.020 +SKZ plan-4 C15 0.020 +SKZ plan-4 C17 0.020 +SKZ plan-4 N13 0.020 +SKZ plan-4 O16 0.020 +SKZ plan-5 C15 0.020 +SKZ plan-5 C17 0.020 +SKZ plan-5 H17 0.020 +SKZ plan-5 H17A 0.020 +SKZ plan-6 C18 0.020 +SKZ plan-6 C6 0.020 +SKZ plan-6 N26 0.020 +SKZ plan-6 O19 0.020 +SKZ plan-7 C22 0.020 +SKZ plan-7 C25 0.020 +SKZ plan-7 N23 0.020 +SKZ plan-7 O24 0.020 +SKZ plan-8 C25 0.020 +SKZ plan-8 C26 0.020 +SKZ plan-8 N23 0.020 +SKZ plan-8 O27 0.020 +SKZ plan-9 C25 0.020 +SKZ plan-9 C26 0.020 +SKZ plan-9 H26 0.020 +SKZ plan-9 H26A 0.020 +SKZ plan-10 C18 0.020 +SKZ plan-10 C27 0.020 +SKZ plan-10 HN26 0.020 +SKZ plan-10 N26 0.020 +SKZ plan-11 C29 0.020 +SKZ plan-11 C8 0.020 +SKZ plan-11 HN28 0.020 +SKZ plan-11 N28 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SKZ acedrg 311 'dictionary generator' +SKZ 'acedrg_database' 12 'data source' +SKZ rdkit 2019.09.1 'Chemoinformatics tool' +SKZ servalcat 0.4.93 'optimization tool' +SKZ metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/SMO.cif b/s/SMO.cif index 0ece70aed..2763f8984 100644 --- a/s/SMO.cif +++ b/s/SMO.cif @@ -7,33 +7,23 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -SMO SMO 'DIOXOSULFIDOMOLYBDENUM(VI) ION ' NON-POLYMER 4 4 . +SMO SMO "DIOXOSULFIDOMOLYBDENUM(VI) ION" NON-POLYMER 3 0 . data_comp_SMO loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SMO OM1 O O 0.000 0.000 0.000 0.000 -SMO MO MO MO 0.000 -1.733 0.000 -0.177 -SMO S S S1 0.000 -2.611 0.000 -2.132 -SMO OM2 O O 0.000 -2.753 -0.002 1.236 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -SMO OM1 n/a MO START -SMO MO OM1 OM2 . -SMO S MO . . -SMO OM2 MO . END +SMO S S S S -2.00 132.941 74.040 119.205 +SMO MO MO MO MO 0.00 132.039 72.132 120.285 +SMO OM2 OM2 O O -2.00 132.306 72.842 121.762 +SMO OM1 OM1 O O -2.00 130.527 72.815 120.229 loop_ _chem_comp_bond.comp_id @@ -44,9 +34,20 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SMO S MO double 2.225 0.020 2.225 0.020 -SMO OM2 MO double 1.865 0.020 1.865 0.020 -SMO MO OM1 double 1.865 0.020 1.865 0.020 +SMO S MO DOUB 2.37 0.1 2.37 0.1 +SMO MO OM2 DOUB 1.66 0.02 1.66 0.02 +SMO MO OM1 DOUB 1.66 0.02 1.66 0.02 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SMO acedrg 311 'dictionary generator' +SMO 'acedrg_database' 12 'data source' +SMO rdkit 2019.09.1 'Chemoinformatics tool' +SMO metalCoord 0.1.63 'metal coordination analysis' +SMO servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -55,21 +56,6 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SMO OM1 MO S 120.000 3.000 -SMO OM1 MO OM2 120.000 3.000 -SMO S MO OM2 120.000 3.000 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -SMO chir_01 MO . . S cross3 OM1 OM2 . . . +SMO S MO OM2 90.0 5.0 +SMO S MO OM1 90.0 5.0 +SMO OM2 MO OM1 90.0 5.0 diff --git a/s/SMU.cif b/s/SMU.cif new file mode 100644 index 000000000..10f9e06fa --- /dev/null +++ b/s/SMU.cif @@ -0,0 +1,539 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +SMU SMU "[5,15-diphenylporphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]manganese" NON-POLYMER 56 36 . + +data_comp_SMU +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +SMU MN1 MN1 MN MN 2.00 6.581 -17.526 10.467 +SMU C1 C1 C CR5 0 7.398 -19.904 12.133 +SMU C10 C10 C C1 0 6.628 -14.236 9.736 +SMU C11 C11 C CR5 0 6.229 -15.109 8.686 +SMU C12 C12 C CR15 0 5.829 -14.672 7.465 +SMU C13 C13 C CR15 0 5.526 -15.745 6.728 +SMU C14 C14 C CR5 0 5.777 -16.888 7.488 +SMU C15 C15 C C 0 5.594 -18.268 7.147 +SMU C16 C16 C CR5 0 6.098 -19.336 7.957 +SMU C17 C17 C CR15 0 6.338 -20.664 7.594 +SMU C18 C18 C CR15 0 6.804 -21.313 8.666 +SMU C19 C19 C CR5 0 6.861 -20.425 9.694 +SMU C2 C2 C CR15 0 7.645 -20.354 13.390 +SMU C20 C20 C C1 0 7.299 -20.762 11.003 +SMU C21 C21 C CR6 0 7.083 -16.428 15.319 +SMU C22 C22 C CR16 0 7.941 -16.885 16.317 +SMU C23 C23 C CR16 0 7.719 -16.575 17.648 +SMU C24 C24 C CR16 0 6.604 -15.863 18.017 +SMU C25 C25 C CR16 0 5.716 -15.444 17.058 +SMU C26 C26 C CR16 0 5.935 -15.745 15.724 +SMU C27 C27 C CR6 0 5.041 -18.680 5.802 +SMU C28 C28 C CR16 0 5.513 -18.134 4.610 +SMU C29 C29 C CR16 0 4.968 -18.502 3.391 +SMU C3 C3 C CR15 0 7.650 -19.297 14.209 +SMU C30 C30 C CR16 0 3.899 -19.363 3.342 +SMU C31 C31 C CR16 0 3.381 -19.873 4.507 +SMU C32 C32 C CR16 0 3.924 -19.511 5.729 +SMU C4 C4 C CR5 0 7.386 -18.154 13.454 +SMU C5 C5 C C 0 7.296 -16.784 13.865 +SMU C6 C6 C CR5 0 7.175 -15.709 12.936 +SMU C7 C7 C CR15 0 7.454 -14.367 13.181 +SMU C8 C8 C CR15 0 7.264 -13.687 12.045 +SMU C9 C9 C CR5 0 6.918 -14.585 11.082 +SMU N1 N1 N NRD5 -1 7.215 -18.554 12.140 +SMU N2 N2 N NRD5 1 6.882 -15.844 11.600 +SMU N3 N3 N NRD5 -1 6.204 -16.471 8.736 +SMU N4 N4 N NRD5 1 6.435 -19.198 9.286 +SMU H1 H1 H H 0 6.710 -13.318 9.513 +SMU H2 H2 H H 0 5.752 -13.776 7.184 +SMU H3 H3 H H 0 5.218 -15.728 5.839 +SMU H4 H4 H H 0 6.205 -21.039 6.739 +SMU H5 H5 H H 0 7.047 -22.223 8.693 +SMU H6 H6 H H 0 7.796 -21.248 13.649 +SMU H7 H7 H H 0 7.555 -21.665 11.139 +SMU H8 H8 H H 0 8.719 -17.359 16.077 +SMU H9 H9 H H 0 8.331 -16.864 18.305 +SMU H10 H10 H H 0 6.450 -15.662 18.927 +SMU H11 H11 H H 0 4.950 -14.955 17.308 +SMU H12 H12 H H 0 5.321 -15.444 15.077 +SMU H13 H13 H H 0 6.256 -17.556 4.627 +SMU H14 H14 H H 0 5.325 -18.150 2.592 +SMU H15 H15 H H 0 7.806 -19.328 15.136 +SMU H16 H16 H H 0 3.522 -19.604 2.511 +SMU H17 H17 H H 0 2.647 -20.464 4.477 +SMU H18 H18 H H 0 3.568 -19.877 6.520 +SMU H19 H19 H H 0 7.698 -13.996 14.013 +SMU H20 H20 H H 0 7.363 -12.755 11.939 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SMU C1 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +SMU C10 C(C[5a]C[5a]N[5a])2(H) +SMU C11 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +SMU C12 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +SMU C13 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +SMU C14 C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +SMU C15 C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +SMU C16 C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +SMU C17 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +SMU C18 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +SMU C19 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +SMU C2 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +SMU C20 C(C[5a]C[5a]N[5a])2(H) +SMU C21 C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +SMU C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +SMU C23 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +SMU C24 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +SMU C25 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +SMU C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +SMU C27 C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +SMU C28 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +SMU C29 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +SMU C3 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +SMU C30 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +SMU C31 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +SMU C32 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +SMU C4 C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +SMU C5 C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +SMU C6 C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +SMU C7 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +SMU C8 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +SMU C9 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +SMU N1 N[5a](C[5a]C[5a]C)2{2|H<1>} +SMU N2 N[5a](C[5a]C[5a]C)2{2|H<1>} +SMU N3 N[5a](C[5a]C[5a]C)2{2|H<1>} +SMU N4 N[5a](C[5a]C[5a]C)2{2|H<1>} +SMU H1 H(CC[5a]2) +SMU H2 H(C[5a]C[5a]2) +SMU H3 H(C[5a]C[5a]2) +SMU H4 H(C[5a]C[5a]2) +SMU H5 H(C[5a]C[5a]2) +SMU H6 H(C[5a]C[5a]2) +SMU H7 H(CC[5a]2) +SMU H8 H(C[6a]C[6a]2) +SMU H9 H(C[6a]C[6a]2) +SMU H10 H(C[6a]C[6a]2) +SMU H11 H(C[6a]C[6a]2) +SMU H12 H(C[6a]C[6a]2) +SMU H13 H(C[6a]C[6a]2) +SMU H14 H(C[6a]C[6a]2) +SMU H15 H(C[5a]C[5a]2) +SMU H16 H(C[6a]C[6a]2) +SMU H17 H(C[6a]C[6a]2) +SMU H18 H(C[6a]C[6a]2) +SMU H19 H(C[5a]C[5a]2) +SMU H20 H(C[5a]C[5a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +SMU N3 MN1 SINGLE n 2.02 0.03 2.02 0.03 +SMU N4 MN1 SINGLE n 2.02 0.03 2.02 0.03 +SMU MN1 N2 SINGLE n 2.02 0.03 2.02 0.03 +SMU MN1 N1 SINGLE n 2.02 0.03 2.02 0.03 +SMU C29 C30 SINGLE y 1.376 0.0130 1.376 0.0130 +SMU C30 C31 DOUBLE y 1.376 0.0151 1.376 0.0151 +SMU C28 C29 DOUBLE y 1.385 0.0100 1.385 0.0100 +SMU C31 C32 SINGLE y 1.385 0.0100 1.385 0.0100 +SMU C27 C28 SINGLE y 1.388 0.0127 1.388 0.0127 +SMU C27 C32 DOUBLE y 1.388 0.0127 1.388 0.0127 +SMU C15 C27 SINGLE n 1.497 0.0112 1.497 0.0112 +SMU C12 C13 DOUBLE y 1.351 0.0167 1.351 0.0167 +SMU C13 C14 SINGLE y 1.383 0.0200 1.383 0.0200 +SMU C14 C15 DOUBLE n 1.402 0.0200 1.402 0.0200 +SMU C15 C16 SINGLE n 1.402 0.0200 1.402 0.0200 +SMU C11 C12 SINGLE y 1.370 0.0200 1.370 0.0200 +SMU C14 N3 SINGLE y 1.359 0.0200 1.359 0.0200 +SMU C16 C17 SINGLE y 1.383 0.0200 1.383 0.0200 +SMU C17 C18 DOUBLE y 1.351 0.0167 1.351 0.0167 +SMU C16 N4 DOUBLE y 1.359 0.0200 1.359 0.0200 +SMU C11 N3 SINGLE y 1.353 0.0200 1.353 0.0200 +SMU C10 C11 DOUBLE n 1.434 0.0200 1.434 0.0200 +SMU C18 C19 SINGLE y 1.370 0.0200 1.370 0.0200 +SMU C19 N4 SINGLE y 1.353 0.0200 1.353 0.0200 +SMU C10 C9 SINGLE n 1.434 0.0200 1.434 0.0200 +SMU C19 C20 DOUBLE n 1.434 0.0200 1.434 0.0200 +SMU C9 N2 DOUBLE y 1.353 0.0200 1.353 0.0200 +SMU C8 C9 SINGLE y 1.370 0.0200 1.370 0.0200 +SMU C1 C20 SINGLE n 1.434 0.0200 1.434 0.0200 +SMU C6 N2 SINGLE y 1.359 0.0200 1.359 0.0200 +SMU C7 C8 DOUBLE y 1.351 0.0167 1.351 0.0167 +SMU C1 N1 SINGLE y 1.353 0.0200 1.353 0.0200 +SMU C4 N1 SINGLE y 1.359 0.0200 1.359 0.0200 +SMU C1 C2 DOUBLE y 1.370 0.0200 1.370 0.0200 +SMU C6 C7 SINGLE y 1.383 0.0200 1.383 0.0200 +SMU C5 C6 DOUBLE n 1.402 0.0200 1.402 0.0200 +SMU C4 C5 SINGLE n 1.402 0.0200 1.402 0.0200 +SMU C3 C4 DOUBLE y 1.383 0.0200 1.383 0.0200 +SMU C2 C3 SINGLE y 1.351 0.0167 1.351 0.0167 +SMU C21 C5 SINGLE n 1.497 0.0112 1.497 0.0112 +SMU C21 C22 DOUBLE y 1.388 0.0127 1.388 0.0127 +SMU C21 C26 SINGLE y 1.388 0.0127 1.388 0.0127 +SMU C22 C23 SINGLE y 1.385 0.0100 1.385 0.0100 +SMU C25 C26 DOUBLE y 1.385 0.0100 1.385 0.0100 +SMU C23 C24 DOUBLE y 1.376 0.0130 1.376 0.0130 +SMU C24 C25 SINGLE y 1.376 0.0151 1.376 0.0151 +SMU C10 H1 SINGLE n 1.085 0.0150 0.948 0.0107 +SMU C12 H2 SINGLE n 1.085 0.0150 0.943 0.0139 +SMU C13 H3 SINGLE n 1.085 0.0150 0.943 0.0139 +SMU C17 H4 SINGLE n 1.085 0.0150 0.943 0.0139 +SMU C18 H5 SINGLE n 1.085 0.0150 0.943 0.0139 +SMU C2 H6 SINGLE n 1.085 0.0150 0.943 0.0139 +SMU C20 H7 SINGLE n 1.085 0.0150 0.948 0.0107 +SMU C22 H8 SINGLE n 1.085 0.0150 0.942 0.0169 +SMU C23 H9 SINGLE n 1.085 0.0150 0.943 0.0175 +SMU C24 H10 SINGLE n 1.085 0.0150 0.944 0.0170 +SMU C25 H11 SINGLE n 1.085 0.0150 0.943 0.0175 +SMU C26 H12 SINGLE n 1.085 0.0150 0.942 0.0169 +SMU C28 H13 SINGLE n 1.085 0.0150 0.942 0.0169 +SMU C29 H14 SINGLE n 1.085 0.0150 0.943 0.0175 +SMU C3 H15 SINGLE n 1.085 0.0150 0.943 0.0139 +SMU C30 H16 SINGLE n 1.085 0.0150 0.944 0.0170 +SMU C31 H17 SINGLE n 1.085 0.0150 0.943 0.0175 +SMU C32 H18 SINGLE n 1.085 0.0150 0.942 0.0169 +SMU C7 H19 SINGLE n 1.085 0.0150 0.943 0.0139 +SMU C8 H20 SINGLE n 1.085 0.0150 0.943 0.0139 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +SMU MN1 N3 C14 126.9325 5.0 +SMU MN1 N3 C11 126.9325 5.0 +SMU MN1 N4 C16 126.9325 5.0 +SMU MN1 N4 C19 126.9325 5.0 +SMU MN1 N2 C9 126.9325 5.0 +SMU MN1 N2 C6 126.9325 5.0 +SMU MN1 N1 C1 126.9325 5.0 +SMU MN1 N1 C4 126.9325 5.0 +SMU C20 C1 N1 122.380 3.00 +SMU C20 C1 C2 128.569 3.00 +SMU N1 C1 C2 109.051 2.03 +SMU C11 C10 C9 124.237 3.00 +SMU C11 C10 H1 117.882 3.00 +SMU C9 C10 H1 117.882 3.00 +SMU C12 C11 N3 109.051 2.03 +SMU C12 C11 C10 128.569 3.00 +SMU N3 C11 C10 122.380 3.00 +SMU C13 C12 C11 107.995 3.00 +SMU C13 C12 H2 125.406 1.50 +SMU C11 C12 H2 126.598 1.50 +SMU C12 C13 C14 108.413 3.00 +SMU C12 C13 H3 126.258 1.50 +SMU C14 C13 H3 125.330 3.00 +SMU C13 C14 C15 128.983 3.00 +SMU C13 C14 N3 108.406 1.50 +SMU C15 C14 N3 122.611 3.00 +SMU C27 C15 C14 116.754 3.00 +SMU C27 C15 C16 116.754 3.00 +SMU C14 C15 C16 126.493 3.00 +SMU C15 C16 C17 128.983 3.00 +SMU C15 C16 N4 122.611 3.00 +SMU C17 C16 N4 108.406 1.50 +SMU C16 C17 C18 108.413 3.00 +SMU C16 C17 H4 125.330 3.00 +SMU C18 C17 H4 126.258 1.50 +SMU C17 C18 C19 107.995 3.00 +SMU C17 C18 H5 125.406 1.50 +SMU C19 C18 H5 126.598 1.50 +SMU C18 C19 N4 109.051 2.03 +SMU C18 C19 C20 128.569 3.00 +SMU N4 C19 C20 122.380 3.00 +SMU C1 C2 C3 107.995 3.00 +SMU C1 C2 H6 126.598 1.50 +SMU C3 C2 H6 125.406 1.50 +SMU C19 C20 C1 124.237 3.00 +SMU C19 C20 H7 117.882 3.00 +SMU C1 C20 H7 117.882 3.00 +SMU C5 C21 C22 120.750 1.50 +SMU C5 C21 C26 120.750 1.50 +SMU C22 C21 C26 118.500 1.50 +SMU C21 C22 C23 120.559 1.50 +SMU C21 C22 H8 119.717 1.50 +SMU C23 C22 H8 119.724 1.50 +SMU C22 C23 C24 120.230 1.50 +SMU C22 C23 H9 119.830 1.50 +SMU C24 C23 H9 119.940 1.50 +SMU C23 C24 C25 119.922 1.50 +SMU C23 C24 H10 120.039 1.50 +SMU C25 C24 H10 120.039 1.50 +SMU C26 C25 C24 120.230 1.50 +SMU C26 C25 H11 119.830 1.50 +SMU C24 C25 H11 119.940 1.50 +SMU C21 C26 C25 120.559 1.50 +SMU C21 C26 H12 119.717 1.50 +SMU C25 C26 H12 119.724 1.50 +SMU C28 C27 C32 118.500 1.50 +SMU C28 C27 C15 120.750 1.50 +SMU C32 C27 C15 120.750 1.50 +SMU C29 C28 C27 120.559 1.50 +SMU C29 C28 H13 119.724 1.50 +SMU C27 C28 H13 119.717 1.50 +SMU C30 C29 C28 120.230 1.50 +SMU C30 C29 H14 119.940 1.50 +SMU C28 C29 H14 119.830 1.50 +SMU C4 C3 C2 108.413 3.00 +SMU C4 C3 H15 125.330 3.00 +SMU C2 C3 H15 126.258 1.50 +SMU C29 C30 C31 119.922 1.50 +SMU C29 C30 H16 120.039 1.50 +SMU C31 C30 H16 120.039 1.50 +SMU C30 C31 C32 120.230 1.50 +SMU C30 C31 H17 119.940 1.50 +SMU C32 C31 H17 119.830 1.50 +SMU C31 C32 C27 120.559 1.50 +SMU C31 C32 H18 119.724 1.50 +SMU C27 C32 H18 119.717 1.50 +SMU N1 C4 C5 122.611 3.00 +SMU N1 C4 C3 108.406 1.50 +SMU C5 C4 C3 128.983 3.00 +SMU C6 C5 C4 126.493 3.00 +SMU C6 C5 C21 116.754 3.00 +SMU C4 C5 C21 116.754 3.00 +SMU N2 C6 C7 108.406 1.50 +SMU N2 C6 C5 122.611 3.00 +SMU C7 C6 C5 128.983 3.00 +SMU C8 C7 C6 108.413 3.00 +SMU C8 C7 H19 126.258 1.50 +SMU C6 C7 H19 125.330 3.00 +SMU C9 C8 C7 107.995 3.00 +SMU C9 C8 H20 126.598 1.50 +SMU C7 C8 H20 125.406 1.50 +SMU C10 C9 N2 122.380 3.00 +SMU C10 C9 C8 128.569 3.00 +SMU N2 C9 C8 109.051 2.03 +SMU C1 N1 C4 106.135 1.50 +SMU C9 N2 C6 106.135 1.50 +SMU C14 N3 C11 106.135 1.50 +SMU C16 N4 C19 106.135 1.50 +SMU N3 MN1 N4 89.89 9.2 +SMU N3 MN1 N1 168.75 11.4 +SMU N3 MN1 N2 89.89 9.2 +SMU N4 MN1 N1 89.89 9.2 +SMU N4 MN1 N2 168.75 11.4 +SMU N1 MN1 N2 89.89 9.2 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +SMU const_0 C20 C1 C2 C3 180.000 0.0 1 +SMU sp2_sp2_1 N1 C1 C20 C19 0.000 5.0 2 +SMU const_1 C20 C1 N1 C4 180.000 0.0 1 +SMU sp2_sp2_2 C18 C19 C20 C1 180.000 5.0 2 +SMU const_2 C20 C19 N4 C16 180.000 0.0 1 +SMU const_3 C1 C2 C3 C4 0.000 0.0 1 +SMU const_4 C5 C21 C22 C23 180.000 0.0 1 +SMU const_5 C5 C21 C26 C25 180.000 0.0 1 +SMU sp2_sp2_3 C22 C21 C5 C6 180.000 5.0 2 +SMU const_6 C21 C22 C23 C24 0.000 0.0 1 +SMU const_7 C22 C23 C24 C25 0.000 0.0 1 +SMU const_8 C23 C24 C25 C26 0.000 0.0 1 +SMU const_9 C24 C25 C26 C21 0.000 0.0 1 +SMU const_10 C15 C27 C28 C29 180.000 0.0 1 +SMU const_11 C15 C27 C32 C31 180.000 0.0 1 +SMU sp2_sp2_4 C9 C10 C11 C12 180.000 5.0 2 +SMU sp2_sp2_5 C11 C10 C9 N2 0.000 5.0 2 +SMU const_12 C27 C28 C29 C30 0.000 0.0 1 +SMU const_13 C28 C29 C30 C31 0.000 0.0 1 +SMU const_14 C2 C3 C4 C5 180.000 0.0 1 +SMU const_15 C29 C30 C31 C32 0.000 0.0 1 +SMU const_16 C30 C31 C32 C27 0.000 0.0 1 +SMU sp2_sp2_6 N1 C4 C5 C6 0.000 5.0 2 +SMU const_17 C5 C4 N1 C1 180.000 0.0 1 +SMU sp2_sp2_7 C4 C5 C6 N2 0.000 5.0 2 +SMU const_18 C5 C6 C7 C8 180.000 0.0 1 +SMU const_19 C5 C6 N2 C9 180.000 0.0 1 +SMU const_20 C6 C7 C8 C9 0.000 0.0 1 +SMU const_21 C10 C11 C12 C13 180.000 0.0 1 +SMU const_22 C10 C11 N3 C14 180.000 0.0 1 +SMU const_23 C7 C8 C9 C10 180.000 0.0 1 +SMU const_24 C10 C9 N2 C6 180.000 0.0 1 +SMU const_25 C11 C12 C13 C14 0.000 0.0 1 +SMU const_26 C12 C13 C14 C15 180.000 0.0 1 +SMU const_27 C15 C14 N3 C11 180.000 0.0 1 +SMU sp2_sp2_8 C13 C14 C15 C27 180.000 5.0 2 +SMU sp2_sp2_9 C14 C15 C27 C28 180.000 5.0 2 +SMU sp2_sp2_10 C27 C15 C16 C17 180.000 5.0 2 +SMU const_28 C15 C16 N4 C19 180.000 0.0 1 +SMU const_29 C15 C16 C17 C18 180.000 0.0 1 +SMU const_30 C16 C17 C18 C19 0.000 0.0 1 +SMU const_31 C17 C18 C19 C20 180.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +SMU plan-11 MN1 0.060 +SMU plan-11 N3 0.060 +SMU plan-11 C14 0.060 +SMU plan-11 C11 0.060 +SMU plan-12 MN1 0.060 +SMU plan-12 N4 0.060 +SMU plan-12 C16 0.060 +SMU plan-12 C19 0.060 +SMU plan-13 MN1 0.060 +SMU plan-13 N2 0.060 +SMU plan-13 C9 0.060 +SMU plan-13 C6 0.060 +SMU plan-14 MN1 0.060 +SMU plan-14 N1 0.060 +SMU plan-14 C1 0.060 +SMU plan-14 C4 0.060 +SMU plan-1 C1 0.020 +SMU plan-1 C2 0.020 +SMU plan-1 C20 0.020 +SMU plan-1 C3 0.020 +SMU plan-1 C4 0.020 +SMU plan-1 C5 0.020 +SMU plan-1 H15 0.020 +SMU plan-1 H6 0.020 +SMU plan-1 N1 0.020 +SMU plan-2 C15 0.020 +SMU plan-2 C16 0.020 +SMU plan-2 C17 0.020 +SMU plan-2 C18 0.020 +SMU plan-2 C19 0.020 +SMU plan-2 C20 0.020 +SMU plan-2 H4 0.020 +SMU plan-2 H5 0.020 +SMU plan-2 N4 0.020 +SMU plan-3 C21 0.020 +SMU plan-3 C22 0.020 +SMU plan-3 C23 0.020 +SMU plan-3 C24 0.020 +SMU plan-3 C25 0.020 +SMU plan-3 C26 0.020 +SMU plan-3 C5 0.020 +SMU plan-3 H10 0.020 +SMU plan-3 H11 0.020 +SMU plan-3 H12 0.020 +SMU plan-3 H8 0.020 +SMU plan-3 H9 0.020 +SMU plan-4 C15 0.020 +SMU plan-4 C27 0.020 +SMU plan-4 C28 0.020 +SMU plan-4 C29 0.020 +SMU plan-4 C30 0.020 +SMU plan-4 C31 0.020 +SMU plan-4 C32 0.020 +SMU plan-4 H13 0.020 +SMU plan-4 H14 0.020 +SMU plan-4 H16 0.020 +SMU plan-4 H17 0.020 +SMU plan-4 H18 0.020 +SMU plan-5 C10 0.020 +SMU plan-5 C5 0.020 +SMU plan-5 C6 0.020 +SMU plan-5 C7 0.020 +SMU plan-5 C8 0.020 +SMU plan-5 C9 0.020 +SMU plan-5 H19 0.020 +SMU plan-5 H20 0.020 +SMU plan-5 N2 0.020 +SMU plan-6 C10 0.020 +SMU plan-6 C11 0.020 +SMU plan-6 C12 0.020 +SMU plan-6 C13 0.020 +SMU plan-6 C14 0.020 +SMU plan-6 C15 0.020 +SMU plan-6 H2 0.020 +SMU plan-6 H3 0.020 +SMU plan-6 N3 0.020 +SMU plan-7 C10 0.020 +SMU plan-7 C11 0.020 +SMU plan-7 C9 0.020 +SMU plan-7 H1 0.020 +SMU plan-8 C14 0.020 +SMU plan-8 C15 0.020 +SMU plan-8 C16 0.020 +SMU plan-8 C27 0.020 +SMU plan-9 C1 0.020 +SMU plan-9 C19 0.020 +SMU plan-9 C20 0.020 +SMU plan-9 H7 0.020 +SMU plan-10 C21 0.020 +SMU plan-10 C4 0.020 +SMU plan-10 C5 0.020 +SMU plan-10 C6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +SMU ring-1 C1 YES +SMU ring-1 C2 YES +SMU ring-1 C3 YES +SMU ring-1 C4 YES +SMU ring-1 N1 YES +SMU ring-2 C16 YES +SMU ring-2 C17 YES +SMU ring-2 C18 YES +SMU ring-2 C19 YES +SMU ring-2 N4 YES +SMU ring-3 C21 YES +SMU ring-3 C22 YES +SMU ring-3 C23 YES +SMU ring-3 C24 YES +SMU ring-3 C25 YES +SMU ring-3 C26 YES +SMU ring-4 C27 YES +SMU ring-4 C28 YES +SMU ring-4 C29 YES +SMU ring-4 C30 YES +SMU ring-4 C31 YES +SMU ring-4 C32 YES +SMU ring-5 C6 YES +SMU ring-5 C7 YES +SMU ring-5 C8 YES +SMU ring-5 C9 YES +SMU ring-5 N2 YES +SMU ring-6 C11 YES +SMU ring-6 C12 YES +SMU ring-6 C13 YES +SMU ring-6 C14 YES +SMU ring-6 N3 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SMU acedrg 311 'dictionary generator' +SMU 'acedrg_database' 12 'data source' +SMU rdkit 2019.09.1 'Chemoinformatics tool' +SMU servalcat 0.4.93 'optimization tool' +SMU metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/SNF.cif b/s/SNF.cif new file mode 100644 index 000000000..e9d6ab4c4 --- /dev/null +++ b/s/SNF.cif @@ -0,0 +1,351 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +SNF SNF "(N1E, N2E)-N1, N2-bis(pyridine-2-ylmethylene)propane-1,2-diamine, nickel(II) salt" NON-POLYMER 35 19 . + +data_comp_SNF +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +SNF NI NI NI NI 0.00 7.635 22.973 21.548 +SNF C10 C10 C CR16 0 3.943 22.233 19.901 +SNF C11 C11 C CR16 0 3.019 21.975 20.893 +SNF C12 C12 C CR16 0 3.440 21.927 22.199 +SNF C7 C7 C CR16 0 4.774 22.137 22.471 +SNF N8 N8 N NRD6 1 5.694 22.395 21.533 +SNF C9 C9 C CR6 0 5.268 22.428 20.259 +SNF C20 C20 C C1 0 6.327 22.712 19.276 +SNF N19 N19 N N 1 7.535 22.840 19.664 +SNF C18 C18 C CH1 0 8.699 23.162 18.829 +SNF C21 C21 C CH3 0 9.201 21.890 18.145 +SNF C16 C16 C CH2 0 9.752 23.774 19.740 +SNF N15 N15 N N 1 9.342 23.663 21.138 +SNF C14 C14 C C1 0 9.980 24.031 22.160 +SNF C1 C1 C CR6 0 9.372 23.863 23.491 +SNF N2 N2 N NRD6 1 8.144 23.318 23.473 +SNF C3 C3 C CR16 0 7.544 23.141 24.657 +SNF C4 C4 C CR16 0 8.112 23.486 25.863 +SNF C5 C5 C CR16 0 9.366 24.044 25.864 +SNF C6 C6 C CR16 0 10.013 24.239 24.662 +SNF H1 H1 H H 0 3.684 22.270 19.005 +SNF H2 H2 H H 0 2.112 21.835 20.677 +SNF H3 H3 H H 0 2.830 21.754 22.896 +SNF H4 H4 H H 0 5.053 22.101 23.365 +SNF H5 H5 H H 0 6.113 22.798 18.359 +SNF H7 H7 H H 0 8.441 23.821 18.143 +SNF H8 H8 H H 0 9.983 22.095 17.604 +SNF H9 H9 H H 0 8.501 21.532 17.574 +SNF H10 H10 H H 0 9.437 21.227 18.817 +SNF H11 H11 H H 0 9.868 24.720 19.513 +SNF H12 H12 H H 0 10.618 23.327 19.619 +SNF H13 H13 H H 0 10.842 24.413 22.097 +SNF H15 H15 H H 0 6.688 22.761 24.666 +SNF H16 H16 H H 0 7.648 23.342 26.671 +SNF H17 H17 H H 0 9.780 24.290 26.675 +SNF H18 H18 H H 0 10.866 24.616 24.635 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SNF C10 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +SNF C11 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +SNF C12 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +SNF C7 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +SNF N8 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +SNF C9 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHN){1|C<3>,2|H<1>} +SNF C20 C(C[6a]C[6a]N[6a])(NC)(H) +SNF N19 N(CC[6a]H)(CCCH) +SNF C18 C(CHHN)(CH3)(NC)(H) +SNF C21 C(CCHN)(H)3 +SNF C16 C(CCHN)(NC)(H)2 +SNF N15 N(CC[6a]H)(CCHH) +SNF C14 C(C[6a]C[6a]N[6a])(NC)(H) +SNF C1 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHN){1|C<3>,2|H<1>} +SNF N2 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +SNF C3 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +SNF C4 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +SNF C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +SNF C6 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +SNF H1 H(C[6a]C[6a]2) +SNF H2 H(C[6a]C[6a]2) +SNF H3 H(C[6a]C[6a]2) +SNF H4 H(C[6a]C[6a]N[6a]) +SNF H5 H(CC[6a]N) +SNF H7 H(CCCN) +SNF H8 H(CCHH) +SNF H9 H(CCHH) +SNF H10 H(CCHH) +SNF H11 H(CCHN) +SNF H12 H(CCHN) +SNF H13 H(CC[6a]N) +SNF H15 H(C[6a]C[6a]N[6a]) +SNF H16 H(C[6a]C[6a]2) +SNF H17 H(C[6a]C[6a]2) +SNF H18 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +SNF N19 NI SINGLE n 1.91 0.05 1.91 0.05 +SNF N15 NI SINGLE n 1.91 0.05 1.91 0.05 +SNF N8 NI SINGLE n 1.91 0.05 1.91 0.05 +SNF NI N2 SINGLE n 1.91 0.05 1.91 0.05 +SNF C18 C21 SINGLE n 1.524 0.0100 1.524 0.0100 +SNF N19 C18 SINGLE n 1.464 0.0100 1.464 0.0100 +SNF C18 C16 SINGLE n 1.514 0.0122 1.514 0.0122 +SNF C20 N19 DOUBLE n 1.269 0.0171 1.269 0.0171 +SNF C9 C20 SINGLE n 1.474 0.0100 1.474 0.0100 +SNF C16 N15 SINGLE n 1.460 0.0100 1.460 0.0100 +SNF C10 C9 DOUBLE y 1.387 0.0100 1.387 0.0100 +SNF C10 C11 SINGLE y 1.380 0.0102 1.380 0.0102 +SNF N8 C9 SINGLE y 1.343 0.0100 1.343 0.0100 +SNF N15 C14 DOUBLE n 1.260 0.0100 1.260 0.0100 +SNF C11 C12 DOUBLE y 1.373 0.0140 1.373 0.0140 +SNF C7 N8 DOUBLE y 1.338 0.0108 1.338 0.0108 +SNF C14 C1 SINGLE n 1.474 0.0100 1.474 0.0100 +SNF C12 C7 SINGLE y 1.376 0.0147 1.376 0.0147 +SNF C1 N2 DOUBLE y 1.343 0.0100 1.343 0.0100 +SNF C1 C6 SINGLE y 1.387 0.0100 1.387 0.0100 +SNF N2 C3 SINGLE y 1.338 0.0108 1.338 0.0108 +SNF C5 C6 DOUBLE y 1.380 0.0102 1.380 0.0102 +SNF C3 C4 DOUBLE y 1.376 0.0147 1.376 0.0147 +SNF C4 C5 SINGLE y 1.373 0.0140 1.373 0.0140 +SNF C10 H1 SINGLE n 1.085 0.0150 0.933 0.0200 +SNF C11 H2 SINGLE n 1.085 0.0150 0.943 0.0195 +SNF C12 H3 SINGLE n 1.085 0.0150 0.943 0.0187 +SNF C7 H4 SINGLE n 1.085 0.0150 0.944 0.0200 +SNF C20 H5 SINGLE n 1.085 0.0150 0.943 0.0191 +SNF C18 H7 SINGLE n 1.092 0.0100 0.985 0.0100 +SNF C21 H8 SINGLE n 1.092 0.0100 0.972 0.0148 +SNF C21 H9 SINGLE n 1.092 0.0100 0.972 0.0148 +SNF C21 H10 SINGLE n 1.092 0.0100 0.972 0.0148 +SNF C16 H11 SINGLE n 1.092 0.0100 0.980 0.0171 +SNF C16 H12 SINGLE n 1.092 0.0100 0.980 0.0171 +SNF C14 H13 SINGLE n 1.085 0.0150 0.943 0.0191 +SNF C3 H15 SINGLE n 1.085 0.0150 0.944 0.0200 +SNF C4 H16 SINGLE n 1.085 0.0150 0.943 0.0187 +SNF C5 H17 SINGLE n 1.085 0.0150 0.943 0.0195 +SNF C6 H18 SINGLE n 1.085 0.0150 0.933 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +SNF NI N19 C18 120.4665 5.0 +SNF NI N19 C20 120.4665 5.0 +SNF NI N15 C16 120.8015 5.0 +SNF NI N15 C14 120.8015 5.0 +SNF NI N8 C9 121.3775 5.0 +SNF NI N8 C7 121.3775 5.0 +SNF NI N2 C1 121.3775 5.0 +SNF NI N2 C3 121.3775 5.0 +SNF C9 C10 C11 118.938 1.50 +SNF C9 C10 H1 120.407 1.50 +SNF C11 C10 H1 120.655 1.50 +SNF C10 C11 C12 119.116 1.50 +SNF C10 C11 H2 120.426 1.50 +SNF C12 C11 H2 120.457 1.50 +SNF C11 C12 C7 118.499 1.50 +SNF C11 C12 H3 120.818 1.50 +SNF C7 C12 H3 120.683 1.50 +SNF N8 C7 C12 123.697 1.50 +SNF N8 C7 H4 117.882 1.50 +SNF C12 C7 H4 118.421 1.50 +SNF C9 N8 C7 117.245 1.50 +SNF C20 C9 C10 122.189 1.50 +SNF C20 C9 N8 115.306 1.50 +SNF C10 C9 N8 122.505 1.50 +SNF N19 C20 C9 122.311 1.50 +SNF N19 C20 H5 118.908 1.50 +SNF C9 C20 H5 118.781 2.68 +SNF C18 N19 C20 119.067 2.18 +SNF C21 C18 N19 108.737 1.50 +SNF C21 C18 C16 110.283 1.50 +SNF C21 C18 H7 109.563 1.50 +SNF N19 C18 C16 109.258 1.50 +SNF N19 C18 H7 109.552 1.50 +SNF C16 C18 H7 109.538 1.50 +SNF C18 C21 H8 109.476 1.50 +SNF C18 C21 H9 109.476 1.50 +SNF C18 C21 H10 109.476 1.50 +SNF H8 C21 H9 109.365 1.60 +SNF H8 C21 H10 109.365 1.60 +SNF H9 C21 H10 109.365 1.60 +SNF C18 C16 N15 111.917 1.50 +SNF C18 C16 H11 109.389 1.50 +SNF C18 C16 H12 109.389 1.50 +SNF N15 C16 H11 109.239 1.50 +SNF N15 C16 H12 109.239 1.50 +SNF H11 C16 H12 107.938 1.50 +SNF C16 N15 C14 118.397 3.00 +SNF N15 C14 C1 122.001 1.50 +SNF N15 C14 H13 119.528 3.00 +SNF C1 C14 H13 118.471 2.68 +SNF C14 C1 N2 115.306 1.50 +SNF C14 C1 C6 122.189 1.50 +SNF N2 C1 C6 122.505 1.50 +SNF C1 N2 C3 117.245 1.50 +SNF N2 C3 C4 123.697 1.50 +SNF N2 C3 H15 117.882 1.50 +SNF C4 C3 H15 118.421 1.50 +SNF C3 C4 C5 118.499 1.50 +SNF C3 C4 H16 120.683 1.50 +SNF C5 C4 H16 120.818 1.50 +SNF C6 C5 C4 119.116 1.50 +SNF C6 C5 H17 120.426 1.50 +SNF C4 C5 H17 120.457 1.50 +SNF C1 C6 C5 118.938 1.50 +SNF C1 C6 H18 120.407 1.50 +SNF C5 C6 H18 120.655 1.50 +SNF N19 NI N15 90.05 4.11 +SNF N19 NI N8 90.05 4.11 +SNF N19 NI N2 180.0 5.54 +SNF N15 NI N8 180.0 5.54 +SNF N15 NI N2 90.05 4.11 +SNF N8 NI N2 90.05 4.11 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +SNF const_0 C9 C10 C11 C12 0.000 0.0 1 +SNF const_1 C11 C10 C9 C20 180.000 0.0 1 +SNF sp2_sp3_1 C14 N15 C16 C18 120.000 20.0 6 +SNF sp2_sp2_1 C1 C14 N15 C16 180.000 5.0 2 +SNF sp2_sp2_2 N2 C1 C14 N15 0.000 5.0 2 +SNF const_2 C14 C1 N2 C3 180.000 0.0 1 +SNF const_3 C14 C1 C6 C5 180.000 0.0 1 +SNF const_4 C4 C3 N2 C1 0.000 0.0 1 +SNF const_5 N2 C3 C4 C5 0.000 0.0 1 +SNF const_6 C3 C4 C5 C6 0.000 0.0 1 +SNF const_7 C4 C5 C6 C1 0.000 0.0 1 +SNF const_8 C10 C11 C12 C7 0.000 0.0 1 +SNF const_9 C11 C12 C7 N8 0.000 0.0 1 +SNF const_10 C12 C7 N8 C9 0.000 0.0 1 +SNF const_11 C20 C9 N8 C7 180.000 0.0 1 +SNF sp2_sp2_3 N19 C20 C9 C10 180.000 5.0 2 +SNF sp2_sp2_4 C9 C20 N19 C18 180.000 5.0 2 +SNF sp2_sp3_2 C20 N19 C18 C21 0.000 20.0 6 +SNF sp3_sp3_1 N15 C16 C18 C21 180.000 10.0 3 +SNF sp3_sp3_2 N19 C18 C21 H8 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +SNF chir_1 C18 N19 C16 C21 negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +SNF plan-5 NI 0.060 +SNF plan-5 N19 0.060 +SNF plan-5 C18 0.060 +SNF plan-5 C20 0.060 +SNF plan-6 NI 0.060 +SNF plan-6 N15 0.060 +SNF plan-6 C16 0.060 +SNF plan-6 C14 0.060 +SNF plan-7 NI 0.060 +SNF plan-7 N8 0.060 +SNF plan-7 C9 0.060 +SNF plan-7 C7 0.060 +SNF plan-8 NI 0.060 +SNF plan-8 N2 0.060 +SNF plan-8 C1 0.060 +SNF plan-8 C3 0.060 +SNF plan-1 C10 0.020 +SNF plan-1 C11 0.020 +SNF plan-1 C12 0.020 +SNF plan-1 C20 0.020 +SNF plan-1 C7 0.020 +SNF plan-1 C9 0.020 +SNF plan-1 H1 0.020 +SNF plan-1 H2 0.020 +SNF plan-1 H3 0.020 +SNF plan-1 H4 0.020 +SNF plan-1 N8 0.020 +SNF plan-2 C1 0.020 +SNF plan-2 C14 0.020 +SNF plan-2 C3 0.020 +SNF plan-2 C4 0.020 +SNF plan-2 C5 0.020 +SNF plan-2 C6 0.020 +SNF plan-2 H15 0.020 +SNF plan-2 H16 0.020 +SNF plan-2 H17 0.020 +SNF plan-2 H18 0.020 +SNF plan-2 N2 0.020 +SNF plan-3 C20 0.020 +SNF plan-3 C9 0.020 +SNF plan-3 H5 0.020 +SNF plan-3 N19 0.020 +SNF plan-4 C1 0.020 +SNF plan-4 C14 0.020 +SNF plan-4 H13 0.020 +SNF plan-4 N15 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +SNF ring-1 C10 YES +SNF ring-1 C11 YES +SNF ring-1 C12 YES +SNF ring-1 C7 YES +SNF ring-1 N8 YES +SNF ring-1 C9 YES +SNF ring-2 C1 YES +SNF ring-2 N2 YES +SNF ring-2 C3 YES +SNF ring-2 C4 YES +SNF ring-2 C5 YES +SNF ring-2 C6 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SNF acedrg 311 'dictionary generator' +SNF 'acedrg_database' 12 'data source' +SNF rdkit 2019.09.1 'Chemoinformatics tool' +SNF servalcat 0.4.93 'optimization tool' +SNF metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/SQ1.cif b/s/SQ1.cif new file mode 100644 index 000000000..c8fd177c3 --- /dev/null +++ b/s/SQ1.cif @@ -0,0 +1,566 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +SQ1 SQ1 . NON-POLYMER 71 35 . + +data_comp_SQ1 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +SQ1 CU1 CU1 CU CU 0.00 24.401 25.124 -17.587 +SQ1 N6 N6 N NRD6 1 23.179 26.598 -17.967 +SQ1 C23 C23 C CR16 0 22.595 26.559 -19.175 +SQ1 C24 C24 C CR16 0 21.535 27.352 -19.535 +SQ1 C25 C25 C CR16 0 21.045 28.246 -18.617 +SQ1 C26 C26 C CR16 0 21.630 28.316 -17.368 +SQ1 C22 C22 C CR6 0 22.706 27.483 -17.063 +SQ1 C21 C21 C CH2 0 23.338 27.555 -15.694 +SQ1 C20 C20 C CH2 0 24.384 26.471 -15.393 +SQ1 N4 N4 N N30 1 24.181 25.004 -15.677 +SQ1 N5 N5 N NRD6 1 25.874 23.981 -18.177 +SQ1 C16 C16 C CR16 0 25.914 23.415 -19.392 +SQ1 C17 C17 C CR16 0 26.785 22.410 -19.734 +SQ1 C18 C18 C CR16 0 27.671 21.960 -18.787 +SQ1 C19 C19 C CR16 0 27.657 22.529 -17.528 +SQ1 C15 C15 C CR6 0 26.739 23.539 -17.242 +SQ1 C14 C14 C CH2 0 26.689 24.204 -15.890 +SQ1 C13 C13 C CH2 0 25.309 24.110 -15.225 +SQ1 C12 C12 C CH2 0 22.819 24.389 -15.480 +SQ1 C11 C11 C CH2 0 22.229 24.362 -14.069 +SQ1 N3 N3 N NH1 0 20.812 23.974 -14.050 +SQ1 C10 C10 C C 0 19.773 24.777 -14.351 +SQ1 O2 O2 O O 0 19.942 25.895 -14.869 +SQ1 C9 C9 C CH2 0 18.383 24.301 -13.976 +SQ1 C8 C8 C CH2 0 17.534 25.354 -13.252 +SQ1 C7 C7 C CH2 0 18.017 25.799 -11.860 +SQ1 C6 C6 C CH2 0 17.303 27.032 -11.291 +SQ1 C5 C5 C CH1 0 17.960 27.705 -10.080 +SQ1 C4 C4 C CH1 0 17.450 29.125 -9.644 +SQ1 N2 N2 N NH1 0 16.014 29.314 -9.628 +SQ1 S1 S1 S S2 0 17.782 26.718 -8.561 +SQ1 C3 C3 C CH2 0 18.466 28.063 -7.604 +SQ1 C2 C2 C CH1 0 17.825 29.338 -8.154 +SQ1 N1 N1 N NH1 0 16.549 29.639 -7.544 +SQ1 C1 C1 C CR5 0 15.520 29.601 -8.410 +SQ1 O1 O1 O O 0 14.328 29.804 -8.136 +SQ1 H1 H1 H H 0 22.928 25.943 -19.806 +SQ1 H2 H2 H H 0 21.154 27.285 -20.395 +SQ1 H3 H3 H H 0 20.318 28.807 -18.836 +SQ1 H4 H4 H H 0 21.311 28.916 -16.732 +SQ1 H5 H5 H H 0 22.628 27.501 -15.022 +SQ1 H6 H6 H H 0 23.761 28.433 -15.598 +SQ1 H7 H7 H H 0 25.197 26.743 -15.868 +SQ1 H8 H8 H H 0 24.589 26.545 -14.435 +SQ1 H9 H9 H H 0 25.304 23.721 -20.043 +SQ1 H10 H10 H H 0 26.774 22.038 -20.601 +SQ1 H11 H11 H H 0 28.283 21.271 -18.993 +SQ1 H12 H12 H H 0 28.250 22.238 -16.872 +SQ1 H13 H13 H H 0 26.943 25.143 -15.993 +SQ1 H14 H14 H H 0 27.353 23.786 -15.303 +SQ1 H15 H15 H H 0 25.016 23.178 -15.319 +SQ1 H16 H16 H H 0 25.437 24.264 -14.264 +SQ1 H17 H17 H H 0 22.842 23.464 -15.809 +SQ1 H35 H35 H H 0 22.183 24.864 -16.054 +SQ1 H18 H18 H H 0 22.316 25.247 -13.660 +SQ1 H36 H36 H H 0 22.737 23.730 -13.520 +SQ1 H19 H19 H H 0 20.650 23.138 -13.840 +SQ1 H20 H20 H H 0 18.455 23.509 -13.400 +SQ1 H21 H21 H H 0 17.914 24.029 -14.793 +SQ1 H22 H22 H H 0 16.622 25.002 -13.156 +SQ1 H23 H23 H H 0 17.474 26.148 -13.828 +SQ1 H24 H24 H H 0 18.981 25.984 -11.907 +SQ1 H25 H25 H H 0 17.897 25.049 -11.237 +SQ1 H26 H26 H H 0 16.393 26.769 -11.038 +SQ1 H27 H27 H H 0 17.223 27.700 -12.005 +SQ1 H28 H28 H H 0 18.938 27.786 -10.275 +SQ1 H29 H29 H H 0 17.869 29.822 -10.204 +SQ1 H30 H30 H H 0 15.503 29.267 -10.323 +SQ1 H31 H31 H H 0 19.450 28.097 -7.704 +SQ1 H32 H32 H H 0 18.249 27.952 -6.644 +SQ1 H33 H33 H H 0 18.439 30.104 -8.054 +SQ1 H34 H34 H H 0 16.439 29.826 -6.708 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SQ1 N6 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +SQ1 C23 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +SQ1 C24 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +SQ1 C25 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +SQ1 C26 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +SQ1 C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>} +SQ1 C21 C(C[6a]C[6a]N[6a])(CHHN)(H)2 +SQ1 C20 C(CC[6a]HH)(NCC)(H)2 +SQ1 N4 N(CCHH)3 +SQ1 N5 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +SQ1 C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +SQ1 C17 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +SQ1 C18 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +SQ1 C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +SQ1 C15 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>} +SQ1 C14 C(C[6a]C[6a]N[6a])(CHHN)(H)2 +SQ1 C13 C(CC[6a]HH)(NCC)(H)2 +SQ1 C12 C(CHHN)(NCC)(H)2 +SQ1 C11 C(CHHN)(NCH)(H)2 +SQ1 N3 N(CCHH)(CCO)(H) +SQ1 C10 C(CCHH)(NCH)(O) +SQ1 O2 O(CCN) +SQ1 C9 C(CCHH)(CNO)(H)2 +SQ1 C8 C(CCHH)2(H)2 +SQ1 C7 C(CC[5]HH)(CCHH)(H)2 +SQ1 C6 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +SQ1 C5 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +SQ1 C4 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +SQ1 N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +SQ1 S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +SQ1 C3 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +SQ1 C2 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +SQ1 N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +SQ1 C1 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +SQ1 O1 O(C[5]N[5]2) +SQ1 H1 H(C[6a]C[6a]N[6a]) +SQ1 H2 H(C[6a]C[6a]2) +SQ1 H3 H(C[6a]C[6a]2) +SQ1 H4 H(C[6a]C[6a]2) +SQ1 H5 H(CC[6a]CH) +SQ1 H6 H(CC[6a]CH) +SQ1 H7 H(CCHN) +SQ1 H8 H(CCHN) +SQ1 H9 H(C[6a]C[6a]N[6a]) +SQ1 H10 H(C[6a]C[6a]2) +SQ1 H11 H(C[6a]C[6a]2) +SQ1 H12 H(C[6a]C[6a]2) +SQ1 H13 H(CC[6a]CH) +SQ1 H14 H(CC[6a]CH) +SQ1 H15 H(CCHN) +SQ1 H16 H(CCHN) +SQ1 H17 H(CCHN) +SQ1 H35 H(CCHN) +SQ1 H18 H(CCHN) +SQ1 H36 H(CCHN) +SQ1 H19 H(NCC) +SQ1 H20 H(CCCH) +SQ1 H21 H(CCCH) +SQ1 H22 H(CCCH) +SQ1 H23 H(CCCH) +SQ1 H24 H(CCCH) +SQ1 H25 H(CCCH) +SQ1 H26 H(CC[5]CH) +SQ1 H27 H(CC[5]CH) +SQ1 H28 H(C[5]C[5,5]S[5]C) +SQ1 H29 H(C[5,5]C[5,5]C[5]N[5]) +SQ1 H30 H(N[5]C[5,5]C[5]) +SQ1 H31 H(C[5]C[5,5]S[5]H) +SQ1 H32 H(C[5]C[5,5]S[5]H) +SQ1 H33 H(C[5,5]C[5,5]C[5]N[5]) +SQ1 H34 H(N[5]C[5,5]C[5]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +SQ1 N5 CU1 SINGLE n 1.97 0.05 1.97 0.05 +SQ1 N6 CU1 SINGLE n 1.97 0.05 1.97 0.05 +SQ1 CU1 N4 SINGLE n 1.97 0.05 1.97 0.05 +SQ1 C16 C17 SINGLE y 1.373 0.0197 1.373 0.0197 +SQ1 C17 C18 DOUBLE y 1.373 0.0137 1.373 0.0137 +SQ1 N5 C16 DOUBLE y 1.342 0.0111 1.342 0.0111 +SQ1 C23 C24 SINGLE y 1.373 0.0197 1.373 0.0197 +SQ1 C24 C25 DOUBLE y 1.373 0.0137 1.373 0.0137 +SQ1 N6 C23 DOUBLE y 1.342 0.0111 1.342 0.0111 +SQ1 C18 C19 SINGLE y 1.381 0.0133 1.381 0.0133 +SQ1 C25 C26 SINGLE y 1.381 0.0133 1.381 0.0133 +SQ1 N5 C15 SINGLE y 1.347 0.0100 1.347 0.0100 +SQ1 N6 C22 SINGLE y 1.347 0.0100 1.347 0.0100 +SQ1 C19 C15 DOUBLE y 1.394 0.0100 1.394 0.0100 +SQ1 C26 C22 DOUBLE y 1.394 0.0100 1.394 0.0100 +SQ1 C15 C14 SINGLE n 1.503 0.0100 1.503 0.0100 +SQ1 C22 C21 SINGLE n 1.503 0.0100 1.503 0.0100 +SQ1 N4 C12 SINGLE n 1.469 0.0152 1.469 0.0152 +SQ1 C20 N4 SINGLE n 1.469 0.0150 1.469 0.0150 +SQ1 N4 C13 SINGLE n 1.469 0.0150 1.469 0.0150 +SQ1 C14 C13 SINGLE n 1.528 0.0100 1.528 0.0100 +SQ1 C21 C20 SINGLE n 1.528 0.0100 1.528 0.0100 +SQ1 C12 C11 SINGLE n 1.519 0.0138 1.519 0.0138 +SQ1 C10 O2 DOUBLE n 1.234 0.0183 1.234 0.0183 +SQ1 N3 C10 SINGLE n 1.338 0.0100 1.338 0.0100 +SQ1 C10 C9 SINGLE n 1.510 0.0100 1.510 0.0100 +SQ1 C11 N3 SINGLE n 1.457 0.0174 1.457 0.0174 +SQ1 C9 C8 SINGLE n 1.517 0.0200 1.517 0.0200 +SQ1 C8 C7 SINGLE n 1.521 0.0200 1.521 0.0200 +SQ1 C7 C6 SINGLE n 1.530 0.0100 1.530 0.0100 +SQ1 C6 C5 SINGLE n 1.519 0.0178 1.519 0.0178 +SQ1 C5 C4 SINGLE n 1.556 0.0200 1.556 0.0200 +SQ1 C5 S1 SINGLE n 1.818 0.0148 1.818 0.0148 +SQ1 C4 N2 SINGLE n 1.446 0.0100 1.446 0.0100 +SQ1 N2 C1 SINGLE n 1.346 0.0100 1.346 0.0100 +SQ1 C4 C2 SINGLE n 1.547 0.0194 1.547 0.0194 +SQ1 S1 C3 SINGLE n 1.787 0.0200 1.787 0.0200 +SQ1 C1 O1 DOUBLE n 1.240 0.0100 1.240 0.0100 +SQ1 N1 C1 SINGLE n 1.346 0.0100 1.346 0.0100 +SQ1 C3 C2 SINGLE n 1.529 0.0100 1.529 0.0100 +SQ1 C2 N1 SINGLE n 1.447 0.0100 1.447 0.0100 +SQ1 C23 H1 SINGLE n 1.085 0.0150 0.943 0.0157 +SQ1 C24 H2 SINGLE n 1.085 0.0150 0.943 0.0187 +SQ1 C25 H3 SINGLE n 1.085 0.0150 0.944 0.0160 +SQ1 C26 H4 SINGLE n 1.085 0.0150 0.931 0.0200 +SQ1 C21 H5 SINGLE n 1.092 0.0100 0.979 0.0139 +SQ1 C21 H6 SINGLE n 1.092 0.0100 0.979 0.0139 +SQ1 C20 H7 SINGLE n 1.092 0.0100 0.981 0.0155 +SQ1 C20 H8 SINGLE n 1.092 0.0100 0.981 0.0155 +SQ1 C16 H9 SINGLE n 1.085 0.0150 0.943 0.0157 +SQ1 C17 H10 SINGLE n 1.085 0.0150 0.943 0.0187 +SQ1 C18 H11 SINGLE n 1.085 0.0150 0.944 0.0160 +SQ1 C19 H12 SINGLE n 1.085 0.0150 0.931 0.0200 +SQ1 C14 H13 SINGLE n 1.092 0.0100 0.979 0.0139 +SQ1 C14 H14 SINGLE n 1.092 0.0100 0.979 0.0139 +SQ1 C13 H15 SINGLE n 1.092 0.0100 0.981 0.0155 +SQ1 C13 H16 SINGLE n 1.092 0.0100 0.981 0.0155 +SQ1 C12 H17 SINGLE n 1.092 0.0100 0.981 0.0155 +SQ1 C12 H35 SINGLE n 1.092 0.0100 0.981 0.0155 +SQ1 C11 H18 SINGLE n 1.092 0.0100 0.979 0.0175 +SQ1 C11 H36 SINGLE n 1.092 0.0100 0.979 0.0175 +SQ1 N3 H19 SINGLE n 1.013 0.0120 0.874 0.0200 +SQ1 C9 H20 SINGLE n 1.092 0.0100 0.981 0.0172 +SQ1 C9 H21 SINGLE n 1.092 0.0100 0.981 0.0172 +SQ1 C8 H22 SINGLE n 1.092 0.0100 0.982 0.0161 +SQ1 C8 H23 SINGLE n 1.092 0.0100 0.982 0.0161 +SQ1 C7 H24 SINGLE n 1.092 0.0100 0.982 0.0163 +SQ1 C7 H25 SINGLE n 1.092 0.0100 0.982 0.0163 +SQ1 C6 H26 SINGLE n 1.092 0.0100 0.980 0.0163 +SQ1 C6 H27 SINGLE n 1.092 0.0100 0.980 0.0163 +SQ1 C5 H28 SINGLE n 1.092 0.0100 1.000 0.0100 +SQ1 C4 H29 SINGLE n 1.092 0.0100 0.987 0.0184 +SQ1 N2 H30 SINGLE n 1.013 0.0120 0.863 0.0172 +SQ1 C3 H31 SINGLE n 1.092 0.0100 0.990 0.0100 +SQ1 C3 H32 SINGLE n 1.092 0.0100 0.990 0.0100 +SQ1 C2 H33 SINGLE n 1.092 0.0100 0.987 0.0184 +SQ1 N1 H34 SINGLE n 1.013 0.0120 0.863 0.0172 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +SQ1 CU1 N5 C16 121.0210 5.0 +SQ1 CU1 N5 C15 121.0210 5.0 +SQ1 CU1 N6 C23 121.0210 5.0 +SQ1 CU1 N6 C22 121.0210 5.0 +SQ1 CU1 N4 C12 109.47 5.0 +SQ1 CU1 N4 C20 109.47 5.0 +SQ1 CU1 N4 C13 109.47 5.0 +SQ1 C23 N6 C22 117.958 1.50 +SQ1 C24 C23 N6 123.607 1.50 +SQ1 C24 C23 H1 118.470 1.50 +SQ1 N6 C23 H1 117.931 1.50 +SQ1 C23 C24 C25 118.416 1.50 +SQ1 C23 C24 H2 120.724 1.50 +SQ1 C25 C24 H2 120.859 1.50 +SQ1 C24 C25 C26 119.034 1.50 +SQ1 C24 C25 H3 120.498 1.50 +SQ1 C26 C25 H3 120.467 1.50 +SQ1 C25 C26 C22 119.320 1.50 +SQ1 C25 C26 H4 120.564 1.50 +SQ1 C22 C26 H4 120.117 1.50 +SQ1 N6 C22 C26 121.656 1.50 +SQ1 N6 C22 C21 116.715 1.50 +SQ1 C26 C22 C21 121.629 1.89 +SQ1 C22 C21 C20 111.100 1.50 +SQ1 C22 C21 H5 109.126 1.50 +SQ1 C22 C21 H6 109.126 1.50 +SQ1 C20 C21 H5 109.564 1.50 +SQ1 C20 C21 H6 109.564 1.50 +SQ1 H5 C21 H6 107.895 1.50 +SQ1 N4 C20 C21 114.325 3.00 +SQ1 N4 C20 H7 108.350 1.50 +SQ1 N4 C20 H8 108.350 1.50 +SQ1 C21 C20 H7 108.636 1.50 +SQ1 C21 C20 H8 108.636 1.50 +SQ1 H7 C20 H8 107.729 1.50 +SQ1 C12 N4 C20 112.624 3.00 +SQ1 C12 N4 C13 112.624 3.00 +SQ1 C20 N4 C13 112.624 3.00 +SQ1 C16 N5 C15 117.958 1.50 +SQ1 C17 C16 N5 123.607 1.50 +SQ1 C17 C16 H9 118.470 1.50 +SQ1 N5 C16 H9 117.931 1.50 +SQ1 C16 C17 C18 118.416 1.50 +SQ1 C16 C17 H10 120.724 1.50 +SQ1 C18 C17 H10 120.859 1.50 +SQ1 C17 C18 C19 119.034 1.50 +SQ1 C17 C18 H11 120.498 1.50 +SQ1 C19 C18 H11 120.467 1.50 +SQ1 C18 C19 C15 119.320 1.50 +SQ1 C18 C19 H12 120.564 1.50 +SQ1 C15 C19 H12 120.117 1.50 +SQ1 N5 C15 C19 121.656 1.50 +SQ1 N5 C15 C14 116.715 1.50 +SQ1 C19 C15 C14 121.629 1.89 +SQ1 C15 C14 C13 111.100 1.50 +SQ1 C15 C14 H13 109.126 1.50 +SQ1 C15 C14 H14 109.126 1.50 +SQ1 C13 C14 H13 109.564 1.50 +SQ1 C13 C14 H14 109.564 1.50 +SQ1 H13 C14 H14 107.895 1.50 +SQ1 N4 C13 C14 114.325 3.00 +SQ1 N4 C13 H15 108.350 1.50 +SQ1 N4 C13 H16 108.350 1.50 +SQ1 C14 C13 H15 108.636 1.50 +SQ1 C14 C13 H16 108.636 1.50 +SQ1 H15 C13 H16 107.729 1.50 +SQ1 N4 C12 C11 112.766 3.00 +SQ1 N4 C12 H17 109.141 1.50 +SQ1 N4 C12 H35 109.141 1.50 +SQ1 C11 C12 H17 108.988 1.50 +SQ1 C11 C12 H35 108.988 1.50 +SQ1 H17 C12 H35 107.919 1.50 +SQ1 C12 C11 N3 110.875 3.00 +SQ1 C12 C11 H18 109.465 1.50 +SQ1 C12 C11 H36 109.465 1.50 +SQ1 N3 C11 H18 109.159 1.50 +SQ1 N3 C11 H36 109.159 1.50 +SQ1 H18 C11 H36 107.969 1.50 +SQ1 C10 N3 C11 123.124 2.41 +SQ1 C10 N3 H19 117.928 3.00 +SQ1 C11 N3 H19 118.948 2.54 +SQ1 O2 C10 N3 121.672 1.50 +SQ1 O2 C10 C9 121.605 1.50 +SQ1 N3 C10 C9 116.724 2.00 +SQ1 C10 C9 C8 112.779 1.69 +SQ1 C10 C9 H20 108.933 1.50 +SQ1 C10 C9 H21 108.933 1.50 +SQ1 C8 C9 H20 108.951 1.50 +SQ1 C8 C9 H21 108.951 1.50 +SQ1 H20 C9 H21 107.827 1.56 +SQ1 C9 C8 C7 113.986 3.00 +SQ1 C9 C8 H22 108.843 1.50 +SQ1 C9 C8 H23 108.843 1.50 +SQ1 C7 C8 H22 108.606 1.80 +SQ1 C7 C8 H23 108.606 1.80 +SQ1 H22 C8 H23 107.566 1.82 +SQ1 C8 C7 C6 112.579 3.00 +SQ1 C8 C7 H24 108.661 1.50 +SQ1 C8 C7 H25 108.661 1.50 +SQ1 C6 C7 H24 109.093 1.50 +SQ1 C6 C7 H25 109.093 1.50 +SQ1 H24 C7 H25 107.572 1.94 +SQ1 C7 C6 C5 114.367 3.00 +SQ1 C7 C6 H26 108.645 1.50 +SQ1 C7 C6 H27 108.645 1.50 +SQ1 C5 C6 H26 108.636 1.50 +SQ1 C5 C6 H27 108.636 1.50 +SQ1 H26 C6 H27 107.591 1.50 +SQ1 C6 C5 C4 115.638 3.00 +SQ1 C6 C5 S1 112.468 3.00 +SQ1 C6 C5 H28 107.958 1.50 +SQ1 C4 C5 S1 104.439 3.00 +SQ1 C4 C5 H28 108.008 1.50 +SQ1 S1 C5 H28 107.905 1.50 +SQ1 C5 C4 N2 114.000 3.00 +SQ1 C5 C4 C2 108.461 1.50 +SQ1 C5 C4 H29 110.742 1.50 +SQ1 N2 C4 C2 102.833 1.50 +SQ1 N2 C4 H29 110.185 1.50 +SQ1 C2 C4 H29 110.728 1.50 +SQ1 C4 N2 C1 113.758 1.58 +SQ1 C4 N2 H30 124.258 3.00 +SQ1 C1 N2 H30 121.984 3.00 +SQ1 C5 S1 C3 89.912 3.00 +SQ1 S1 C3 C2 106.405 3.00 +SQ1 S1 C3 H31 110.460 1.50 +SQ1 S1 C3 H32 110.460 1.50 +SQ1 C2 C3 H31 110.391 1.50 +SQ1 C2 C3 H32 110.391 1.50 +SQ1 H31 C3 H32 108.555 1.50 +SQ1 C4 C2 C3 108.476 3.00 +SQ1 C4 C2 N1 102.833 1.50 +SQ1 C4 C2 H33 110.728 1.50 +SQ1 C3 C2 N1 114.000 3.00 +SQ1 C3 C2 H33 110.608 1.50 +SQ1 N1 C2 H33 110.185 1.50 +SQ1 C1 N1 C2 113.758 1.58 +SQ1 C1 N1 H34 121.984 3.00 +SQ1 C2 N1 H34 124.258 3.00 +SQ1 N2 C1 O1 125.896 1.55 +SQ1 N2 C1 N1 108.208 1.50 +SQ1 O1 C1 N1 125.896 1.55 +SQ1 N4 CU1 N5 119.77 13.06 +SQ1 N4 CU1 N6 119.77 13.06 +SQ1 N5 CU1 N6 119.77 13.06 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +SQ1 const_0 C24 C23 N6 C22 0.000 0.0 1 +SQ1 const_1 C21 C22 N6 C23 180.000 0.0 1 +SQ1 const_2 N5 C16 C17 C18 0.000 0.0 1 +SQ1 const_3 C16 C17 C18 C19 0.000 0.0 1 +SQ1 const_4 C17 C18 C19 C15 0.000 0.0 1 +SQ1 const_5 C14 C15 C19 C18 180.000 0.0 1 +SQ1 sp2_sp3_1 N5 C15 C14 C13 -90.000 20.0 6 +SQ1 sp3_sp3_1 N4 C13 C14 C15 180.000 10.0 3 +SQ1 sp3_sp3_2 N3 C11 C12 N4 180.000 10.0 3 +SQ1 sp2_sp3_2 C10 N3 C11 C12 120.000 20.0 6 +SQ1 sp2_sp2_1 O2 C10 N3 C11 0.000 5.0 2 +SQ1 const_6 N6 C23 C24 C25 0.000 0.0 1 +SQ1 sp2_sp3_3 O2 C10 C9 C8 120.000 20.0 6 +SQ1 sp3_sp3_3 C7 C8 C9 C10 180.000 10.0 3 +SQ1 sp3_sp3_4 C6 C7 C8 C9 180.000 10.0 3 +SQ1 sp3_sp3_5 C5 C6 C7 C8 180.000 10.0 3 +SQ1 sp3_sp3_6 C4 C5 C6 C7 180.000 10.0 3 +SQ1 sp3_sp3_7 N2 C4 C5 C6 60.000 10.0 3 +SQ1 sp3_sp3_8 C6 C5 S1 C3 60.000 10.0 3 +SQ1 sp2_sp3_4 C1 N2 C4 C5 120.000 20.0 6 +SQ1 sp3_sp3_9 C3 C2 C4 C5 -60.000 10.0 3 +SQ1 sp2_sp2_2 O1 C1 N2 C4 180.000 5.0 1 +SQ1 sp3_sp3_10 C2 C3 S1 C5 -60.000 10.0 3 +SQ1 const_7 C23 C24 C25 C26 0.000 0.0 1 +SQ1 sp3_sp3_11 C4 C2 C3 S1 60.000 10.0 3 +SQ1 sp2_sp3_5 C1 N1 C2 C4 0.000 20.0 6 +SQ1 sp2_sp2_3 O1 C1 N1 C2 180.000 5.0 1 +SQ1 const_8 C24 C25 C26 C22 0.000 0.0 1 +SQ1 const_9 C21 C22 C26 C25 180.000 0.0 1 +SQ1 sp2_sp3_6 N6 C22 C21 C20 -90.000 20.0 6 +SQ1 sp3_sp3_12 N4 C20 C21 C22 180.000 10.0 3 +SQ1 sp3_sp3_13 C21 C20 N4 C12 180.000 10.0 3 +SQ1 sp3_sp3_14 C14 C13 N4 C12 -60.000 10.0 3 +SQ1 sp3_sp3_15 C11 C12 N4 C20 -60.000 10.0 3 +SQ1 const_10 C17 C16 N5 C15 0.000 0.0 1 +SQ1 const_11 C14 C15 N5 C16 180.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +SQ1 chir_1 N4 C12 C20 C13 both +SQ1 chir_2 C5 S1 C4 C6 positive +SQ1 chir_3 C4 N2 C5 C2 positive +SQ1 chir_4 C2 N1 C3 C4 negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +SQ1 plan-8 CU1 0.060 +SQ1 plan-8 N5 0.060 +SQ1 plan-8 C16 0.060 +SQ1 plan-8 C15 0.060 +SQ1 plan-9 CU1 0.060 +SQ1 plan-9 N6 0.060 +SQ1 plan-9 C23 0.060 +SQ1 plan-9 C22 0.060 +SQ1 plan-1 C21 0.020 +SQ1 plan-1 C22 0.020 +SQ1 plan-1 C23 0.020 +SQ1 plan-1 C24 0.020 +SQ1 plan-1 C25 0.020 +SQ1 plan-1 C26 0.020 +SQ1 plan-1 H1 0.020 +SQ1 plan-1 H2 0.020 +SQ1 plan-1 H3 0.020 +SQ1 plan-1 H4 0.020 +SQ1 plan-1 N6 0.020 +SQ1 plan-2 C14 0.020 +SQ1 plan-2 C15 0.020 +SQ1 plan-2 C16 0.020 +SQ1 plan-2 C17 0.020 +SQ1 plan-2 C18 0.020 +SQ1 plan-2 C19 0.020 +SQ1 plan-2 H10 0.020 +SQ1 plan-2 H11 0.020 +SQ1 plan-2 H12 0.020 +SQ1 plan-2 H9 0.020 +SQ1 plan-2 N5 0.020 +SQ1 plan-3 C10 0.020 +SQ1 plan-3 C11 0.020 +SQ1 plan-3 H19 0.020 +SQ1 plan-3 N3 0.020 +SQ1 plan-4 C10 0.020 +SQ1 plan-4 C9 0.020 +SQ1 plan-4 N3 0.020 +SQ1 plan-4 O2 0.020 +SQ1 plan-5 C1 0.020 +SQ1 plan-5 C4 0.020 +SQ1 plan-5 H30 0.020 +SQ1 plan-5 N2 0.020 +SQ1 plan-6 C1 0.020 +SQ1 plan-6 C2 0.020 +SQ1 plan-6 H34 0.020 +SQ1 plan-6 N1 0.020 +SQ1 plan-7 C1 0.020 +SQ1 plan-7 N1 0.020 +SQ1 plan-7 N2 0.020 +SQ1 plan-7 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +SQ1 ring-1 N6 YES +SQ1 ring-1 C23 YES +SQ1 ring-1 C24 YES +SQ1 ring-1 C25 YES +SQ1 ring-1 C26 YES +SQ1 ring-1 C22 YES +SQ1 ring-2 N5 YES +SQ1 ring-2 C16 YES +SQ1 ring-2 C17 YES +SQ1 ring-2 C18 YES +SQ1 ring-2 C19 YES +SQ1 ring-2 C15 YES +SQ1 ring-3 C5 NO +SQ1 ring-3 C4 NO +SQ1 ring-3 S1 NO +SQ1 ring-3 C3 NO +SQ1 ring-3 C2 NO +SQ1 ring-4 C4 NO +SQ1 ring-4 N2 NO +SQ1 ring-4 C2 NO +SQ1 ring-4 N1 NO +SQ1 ring-4 C1 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SQ1 acedrg 311 'dictionary generator' +SQ1 'acedrg_database' 12 'data source' +SQ1 rdkit 2019.09.1 'Chemoinformatics tool' +SQ1 servalcat 0.4.93 'optimization tool' +SQ1 metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/SRM.cif b/s/SRM.cif index f964ac4db..8262d9bd5 100644 --- a/s/SRM.cif +++ b/s/SRM.cif @@ -7,115 +7,118 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -SRM SRM 'SIROHEME ' NON-POLYMER 97 63 . +SRM SRM SIROHEME NON-POLYMER 98 62 . data_comp_SRM loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SRM O4D O OC -0.500 0.000 0.000 0.000 -SRM CED C C 0.000 0.625 1.042 -0.297 -SRM O3D O OC -0.500 1.816 1.008 -0.678 -SRM CDD C CH2 0.000 -0.094 2.375 -0.193 -SRM HDD1 H H 0.000 -0.739 2.320 0.687 -SRM HDD2 H H 0.000 -0.711 2.473 -1.089 -SRM C3D C CR5 0.000 0.831 3.587 -0.075 -SRM C2D C CR5 0.000 1.478 4.048 1.063 -SRM CAD C CH2 0.000 1.444 3.490 2.483 -SRM HAD1 H H 0.000 0.524 2.923 2.643 -SRM HAD2 H H 0.000 1.500 4.303 3.210 -SRM CBD C CH2 0.000 2.645 2.570 2.655 -SRM HBD1 H H 0.000 3.540 3.187 2.556 -SRM HBD2 H H 0.000 2.613 1.843 1.841 -SRM CCD C C 0.000 2.676 1.840 3.985 -SRM O2D O OC -0.500 1.612 1.411 4.483 -SRM O1D O OC -0.500 3.787 1.680 4.539 -SRM C1D C CR5 0.000 2.141 5.265 0.639 -SRM CHD C C1 0.000 2.848 6.140 1.464 -SRM HHD H H 0.000 2.850 5.888 2.511 -SRM C4D C CR5 0.000 1.152 4.439 -1.186 -SRM CHA C C1 0.000 0.548 4.443 -2.438 -SRM HHA H H 0.000 -0.014 3.553 -2.666 -SRM ND N NR5 0.000 1.958 5.440 -0.702 -SRM FE FE FE 0.000 2.687 7.011 -1.857 -SRM NA N NR5 0.000 1.229 6.603 -3.342 -SRM C4A C CR5 0.000 0.781 7.461 -4.310 -SRM C3A C CR5 0.000 -0.431 6.846 -5.010 -SRM CAA C CH2 0.000 -0.570 7.254 -6.432 -SRM HAA1 H H 0.000 -0.964 6.395 -6.979 -SRM HAA2 H H 0.000 0.430 7.490 -6.801 -SRM CBA C CH2 0.000 -1.485 8.452 -6.638 -SRM HBA1 H H 0.000 -1.120 9.266 -6.008 -SRM HBA2 H H 0.000 -2.489 8.167 -6.317 -SRM CCA C C 0.000 -1.526 8.911 -8.090 -SRM O2A O OC -0.500 -0.522 9.493 -8.558 -SRM O1A O OC -0.500 -2.559 8.713 -8.768 -SRM C2A C CT 0.000 -0.180 5.363 -4.796 -SRM CDA C CH2 0.000 -1.581 4.637 -4.788 -SRM HDA1 H H 0.000 -2.199 5.186 -5.502 -SRM HDA2 H H 0.000 -1.978 4.780 -3.781 -SRM CEA C C 0.000 -1.595 3.149 -5.137 -SRM O4A O OC -0.500 -2.288 2.759 -6.103 -SRM O3A O OC -0.500 -0.909 2.355 -4.455 -SRM CMA C CH3 0.000 0.873 4.731 -5.745 -SRM HMA3 H H 0.000 1.743 5.338 -5.772 -SRM HMA2 H H 0.000 1.134 3.763 -5.399 -SRM HMA1 H H 0.000 0.473 4.654 -6.725 -SRM C1A C CR5 0.000 0.546 5.402 -3.444 -SRM NB N NR5 0.000 2.956 8.840 -2.790 -SRM C4B C CR5 0.000 4.019 9.668 -2.456 -SRM C3B C CR5 0.000 4.299 10.544 -3.688 -SRM CAB C CH2 0.000 5.147 9.756 -4.696 -SRM HAB1 H H 0.000 5.147 10.282 -5.653 -SRM HAB2 H H 0.000 4.714 8.762 -4.829 -SRM CBB C CH2 0.000 6.578 9.625 -4.186 -SRM HBB1 H H 0.000 6.542 9.126 -3.216 -SRM HBB2 H H 0.000 6.981 10.633 -4.061 -SRM CCB C C 0.000 7.474 8.831 -5.137 -SRM O2B O OC -0.500 7.738 7.642 -4.855 -SRM O1B O OC -0.500 7.912 9.392 -6.166 -SRM C2B C CT 0.000 2.879 10.730 -4.245 -SRM CMB C CH3 0.000 2.791 10.926 -5.822 -SRM HMB3 H H 0.000 3.296 10.133 -6.321 -SRM HMB2 H H 0.000 1.774 10.932 -6.136 -SRM HMB1 H H 0.000 3.240 11.848 -6.105 -SRM CDB C CH2 0.000 2.209 11.838 -3.462 -SRM HDB1 H H 0.000 2.549 11.701 -2.434 -SRM HDB2 H H 0.000 1.141 11.620 -3.524 -SRM CEB C C 0.000 2.458 13.271 -3.891 -SRM O4B O OC -0.500 3.631 13.652 -4.101 -SRM O3B O OC -0.500 1.465 14.022 -4.006 -SRM C1B C CR5 0.000 2.239 9.411 -3.802 -SRM CHB C C1 0.000 1.226 8.764 -4.481 -SRM HHB H H 0.000 0.719 9.341 -5.235 -SRM NC N NR5 0.000 3.661 7.738 -0.143 -SRM C4C C CR5 0.000 3.548 7.287 1.126 -SRM C3C C CR5 0.000 4.289 8.129 2.012 -SRM C2C C CR5 0.000 4.888 9.046 1.187 -SRM CDC C CH2 0.000 5.764 10.218 1.592 -SRM HCD1 H H 0.000 5.570 10.392 2.652 -SRM HCD2 H H 0.000 5.414 11.075 1.013 -SRM CEC C C 0.000 7.254 10.033 1.373 -SRM O4C O OC -0.500 8.012 11.013 1.548 -SRM O3C O OC -0.500 7.683 8.913 1.015 -SRM C1C C CR5 0.000 4.568 8.748 -0.189 -SRM CHC C C1 0.000 4.755 9.597 -1.282 -SRM HHC H H 0.000 5.578 10.287 -1.204 -SRM CAC C CH2 0.000 4.243 8.167 3.524 -SRM HAC1 H H 0.000 3.400 7.540 3.822 -SRM HAC2 H H 0.000 4.040 9.203 3.800 -SRM CBC C CH2 0.000 5.511 7.688 4.233 -SRM HBC1 H H 0.000 5.551 8.179 5.208 -SRM HBC2 H H 0.000 6.366 8.006 3.632 -SRM CCC C C 0.000 5.554 6.178 4.421 -SRM O1C O OC -0.500 5.760 5.443 3.430 -SRM O2C O OC -0.500 5.396 5.717 5.573 +SRM FE FE FE FE 2.00 14.179 42.615 25.337 +SRM CHA CHA C C1 0 15.127 39.400 25.706 +SRM CHB CHB C C1 0 15.861 42.787 22.382 +SRM CHC CHC C C1 0 13.690 45.983 25.248 +SRM CHD CHD C C1 0 11.838 42.298 27.798 +SRM NA NA N NRD5 1 15.338 41.300 24.203 +SRM C1A C1A C CR5 0 15.669 40.027 24.592 +SRM C2A C2A C CT 0 16.754 39.402 23.699 +SRM CMA CMA C CH3 0 18.125 39.679 24.360 +SRM CDA CDA C CH2 0 16.578 37.871 23.343 +SRM CEA CEA C C 0 17.013 36.780 24.317 +SRM O3A O3A O O 0 16.143 36.289 25.066 +SRM O4A O4A O OC -1 18.205 36.404 24.276 +SRM C3A C3A C CH1 0 16.477 40.243 22.399 +SRM CAA CAA C CH2 0 17.650 40.390 21.382 +SRM CBA CBA C CH2 0 17.258 40.500 19.907 +SRM CCA CCA C C 0 18.407 40.900 19.000 +SRM O1A O1A O O 0 19.129 39.995 18.532 +SRM O2A O2A O OC -1 18.575 42.116 18.768 +SRM C4A C4A C CR5 0 15.895 41.531 22.986 +SRM NB NB N NRD5 1 14.808 44.123 24.096 +SRM C1B C1B C CR5 0 15.447 44.013 22.897 +SRM C2B C2B C CT 0 15.602 45.371 22.193 +SRM CMB CMB C CH3 0 16.933 45.491 21.412 +SRM CDB CDB C CH2 0 14.391 45.540 21.204 +SRM CEB CEB C C 0 14.226 46.864 20.466 +SRM O3B O3B O O 0 14.744 46.963 19.332 +SRM O4B O4B O OC -1 13.562 47.758 21.032 +SRM C3B C3B C CH1 0 15.494 46.312 23.446 +SRM CAB CAB C CH2 0 16.771 46.695 24.252 +SRM CBB CBB C CH2 0 16.671 47.953 25.117 +SRM CCB CCB C C 0 17.930 48.245 25.912 +SRM O1B O1B O O 0 18.830 48.914 25.362 +SRM O2B O2B O OC -1 18.004 47.802 27.078 +SRM C4B C4B C CR5 0 14.592 45.450 24.322 +SRM NC NC N NRD5 -1 12.938 43.944 26.395 +SRM C1C C1C C CR5 0 12.849 45.282 26.185 +SRM C2C C2C C CR5 0 11.827 45.803 26.967 +SRM CDC CDC C CH2 0 11.407 47.246 27.008 +SRM CEC CEC C C 0 12.251 48.150 27.900 +SRM O3C O3C O O 0 12.369 47.834 29.107 +SRM O4C O4C O OC -1 12.780 49.161 27.380 +SRM C3C C3C C CR5 0 11.299 44.747 27.691 +SRM CAC CAC C CH2 0 10.175 44.816 28.695 +SRM CBC CBC C CH2 0 10.604 45.097 30.134 +SRM CCC CCC C C 0 10.326 43.976 31.133 +SRM O1C O1C O O 0 11.272 43.224 31.450 +SRM O2C O2C O OC -1 9.166 43.867 31.582 +SRM C4C C4C C CR5 0 12.001 43.611 27.321 +SRM ND ND N NRD5 -1 13.557 41.080 26.579 +SRM C1D C1D C CR5 0 12.571 41.131 27.514 +SRM C2D C2D C CR5 0 12.454 39.892 28.120 +SRM CAD CAD C CH2 0 11.491 39.519 29.219 +SRM CBD CBD C CH2 0 12.031 39.787 30.622 +SRM CCD CCD C C 0 11.139 39.285 31.754 +SRM O1D O1D O O 0 10.385 40.107 32.315 +SRM O2D O2D O OC -1 11.209 38.076 32.062 +SRM C3D C3D C CR5 0 13.391 39.061 27.533 +SRM CDD CDD C CH2 0 13.617 37.615 27.880 +SRM CED CED C C 0 14.416 37.361 29.153 +SRM O3D O3D O O 0 15.563 37.859 29.225 +SRM O4D O4D O OC -1 13.886 36.670 30.055 +SRM C4D C4D C CR5 0 14.072 39.825 26.592 +SRM HHA HHA H H 0 15.552 38.607 25.986 +SRM HHB HHB H H 0 16.084 42.803 21.471 +SRM HHC HHC H H 0 13.629 46.925 25.271 +SRM HHD HHD H H 0 11.116 42.179 28.397 +SRM HMA1 HMA1 H H 0 18.842 39.277 23.831 +SRM HMA2 HMA2 H H 0 18.135 39.294 25.257 +SRM HMA3 HMA3 H H 0 18.272 40.642 24.425 +SRM HDA1 HDA1 H H 0 17.052 37.701 22.508 +SRM HDA2 HDA2 H H 0 15.633 37.726 23.155 +SRM H1 H1 H H 0 15.700 39.851 21.918 +SRM HAA1 HAA1 H H 0 18.246 39.611 21.470 +SRM HAA2 HAA2 H H 0 18.177 41.186 21.624 +SRM HBA1 HBA1 H H 0 16.539 41.161 19.811 +SRM HBA2 HBA2 H H 0 16.907 39.634 19.605 +SRM HMB1 HMB1 H H 0 17.093 46.425 21.176 +SRM HMB2 HMB2 H H 0 16.885 44.959 20.593 +SRM HMB3 HMB3 H H 0 17.671 45.160 21.958 +SRM HDB1 HDB1 H H 0 13.569 45.376 21.700 +SRM HDB2 HDB2 H H 0 14.453 44.835 20.535 +SRM H2 H2 H H 0 15.006 47.144 23.209 +SRM HAB1 HAB1 H H 0 17.516 46.828 23.631 +SRM HAB2 HAB2 H H 0 17.013 45.937 24.835 +SRM HBB1 HBB1 H H 0 15.922 47.857 25.743 +SRM HBB2 HBB2 H H 0 16.479 48.723 24.540 +SRM HCD1 HCD1 H H 0 10.473 47.307 27.310 +SRM HCD2 HCD2 H H 0 11.438 47.608 26.094 +SRM HAC1 HAC1 H H 0 9.673 43.972 28.675 +SRM HAC2 HAC2 H H 0 9.535 45.508 28.421 +SRM HBC1 HBC1 H H 0 10.140 45.908 30.445 +SRM HBC2 HBC2 H H 0 11.570 45.291 30.148 +SRM HAD1 HAD1 H H 0 11.255 38.569 29.148 +SRM HAD2 HAD2 H H 0 10.654 40.020 29.105 +SRM HBD1 HBD1 H H 0 12.159 40.757 30.731 +SRM HBD2 HBD2 H H 0 12.915 39.361 30.707 +SRM HDD1 HDD1 H H 0 14.089 37.178 27.136 +SRM HDD2 HDD2 H H 0 12.745 37.168 27.970 loop_ _chem_comp_tree.comp_id @@ -123,225 +126,331 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -SRM O4D n/a CED START -SRM CED O4D CDD . -SRM O3D CED . . -SRM CDD CED C3D . -SRM HDD1 CDD . . -SRM HDD2 CDD . . -SRM C3D CDD C4D . -SRM C2D C3D C1D . -SRM CAD C2D CBD . -SRM HAD1 CAD . . -SRM HAD2 CAD . . -SRM CBD CAD CCD . -SRM HBD1 CBD . . -SRM HBD2 CBD . . -SRM CCD CBD O1D . -SRM O2D CCD . . -SRM O1D CCD . . -SRM C1D C2D CHD . -SRM CHD C1D HHD . -SRM HHD CHD . . -SRM C4D C3D ND . -SRM CHA C4D HHA . -SRM HHA CHA . . -SRM ND C4D FE . -SRM FE ND NC . -SRM NA FE C4A . -SRM C4A NA C3A . -SRM C3A C4A C2A . -SRM CAA C3A CBA . -SRM HAA1 CAA . . -SRM HAA2 CAA . . -SRM CBA CAA CCA . -SRM HBA1 CBA . . -SRM HBA2 CBA . . -SRM CCA CBA O1A . -SRM O2A CCA . . -SRM O1A CCA . . -SRM C2A C3A C1A . -SRM CDA C2A CEA . -SRM HDA1 CDA . . -SRM HDA2 CDA . . -SRM CEA CDA O3A . -SRM O4A CEA . . -SRM O3A CEA . . -SRM CMA C2A HMA1 . -SRM HMA3 CMA . . -SRM HMA2 CMA . . -SRM HMA1 CMA . . -SRM C1A C2A . . -SRM NB FE C4B . -SRM C4B NB C3B . -SRM C3B C4B C2B . -SRM CAB C3B CBB . -SRM HAB1 CAB . . -SRM HAB2 CAB . . -SRM CBB CAB CCB . -SRM HBB1 CBB . . -SRM HBB2 CBB . . -SRM CCB CBB O1B . -SRM O2B CCB . . -SRM O1B CCB . . -SRM C2B C3B C1B . -SRM CMB C2B HMB1 . -SRM HMB3 CMB . . -SRM HMB2 CMB . . -SRM HMB1 CMB . . -SRM CDB C2B CEB . -SRM HDB1 CDB . . -SRM HDB2 CDB . . -SRM CEB CDB O3B . -SRM O4B CEB . . -SRM O3B CEB . . -SRM C1B C2B CHB . -SRM CHB C1B HHB . -SRM HHB CHB . . -SRM NC FE C4C . -SRM C4C NC C3C . -SRM C3C C4C CAC . -SRM C2C C3C C1C . -SRM CDC C2C CEC . -SRM HCD1 CDC . . -SRM HCD2 CDC . . -SRM CEC CDC O3C . -SRM O4C CEC . . -SRM O3C CEC . . -SRM C1C C2C CHC . -SRM CHC C1C HHC . -SRM HHC CHC . . -SRM CAC C3C CBC . -SRM HAC1 CAC . . -SRM HAC2 CAC . . -SRM CBC CAC CCC . -SRM HBC1 CBC . . -SRM HBC2 CBC . . -SRM CCC CBC O2C . -SRM O1C CCC . . -SRM O2C CCC . END -SRM CHA C1A . ADD -SRM CHB C4A . ADD -SRM CHC C4B . ADD -SRM CHD C4C . ADD -SRM NA C1A . ADD -SRM NB C1B . ADD -SRM NC C1C . ADD -SRM ND C1D . ADD +SRM O4D n/a CED START +SRM CED O4D CDD . +SRM O3D CED . . +SRM CDD CED C3D . +SRM HDD1 CDD . . +SRM HDD2 CDD . . +SRM C3D CDD C4D . +SRM C2D C3D C1D . +SRM CAD C2D CBD . +SRM HAD1 CAD . . +SRM HAD2 CAD . . +SRM CBD CAD CCD . +SRM HBD1 CBD . . +SRM HBD2 CBD . . +SRM CCD CBD O1D . +SRM O2D CCD . . +SRM O1D CCD . . +SRM C1D C2D CHD . +SRM CHD C1D HHD . +SRM HHD CHD . . +SRM C4D C3D ND . +SRM CHA C4D HHA . +SRM HHA CHA . . +SRM ND C4D FE . +SRM FE ND NC . +SRM NA FE C4A . +SRM C4A NA C3A . +SRM C3A C4A C2A . +SRM CAA C3A CBA . +SRM HAA1 CAA . . +SRM HAA2 CAA . . +SRM CBA CAA CCA . +SRM HBA1 CBA . . +SRM HBA2 CBA . . +SRM CCA CBA O1A . +SRM O2A CCA . . +SRM O1A CCA . . +SRM C2A C3A C1A . +SRM CDA C2A CEA . +SRM HDA1 CDA . . +SRM HDA2 CDA . . +SRM CEA CDA O3A . +SRM O4A CEA . . +SRM O3A CEA . . +SRM CMA C2A HMA1 . +SRM HMA3 CMA . . +SRM HMA2 CMA . . +SRM HMA1 CMA . . +SRM C1A C2A . . +SRM NB FE C4B . +SRM C4B NB C3B . +SRM C3B C4B C2B . +SRM CAB C3B CBB . +SRM HAB1 CAB . . +SRM HAB2 CAB . . +SRM CBB CAB CCB . +SRM HBB1 CBB . . +SRM HBB2 CBB . . +SRM CCB CBB O1B . +SRM O2B CCB . . +SRM O1B CCB . . +SRM C2B C3B C1B . +SRM CMB C2B HMB1 . +SRM HMB3 CMB . . +SRM HMB2 CMB . . +SRM HMB1 CMB . . +SRM CDB C2B CEB . +SRM HDB1 CDB . . +SRM HDB2 CDB . . +SRM CEB CDB O3B . +SRM O4B CEB . . +SRM O3B CEB . . +SRM C1B C2B CHB . +SRM CHB C1B HHB . +SRM HHB CHB . . +SRM NC FE C4C . +SRM C4C NC C3C . +SRM C3C C4C CAC . +SRM C2C C3C C1C . +SRM CDC C2C CEC . +SRM HCD1 CDC . . +SRM HCD2 CDC . . +SRM CEC CDC O3C . +SRM O4C CEC . . +SRM O3C CEC . . +SRM C1C C2C CHC . +SRM CHC C1C HHC . +SRM HHC CHC . . +SRM CAC C3C CBC . +SRM HAC1 CAC . . +SRM HAC2 CAC . . +SRM CBC CAC CCC . +SRM HBC1 CBC . . +SRM HBC2 CBC . . +SRM CCC CBC O2C . +SRM O1C CCC . . +SRM O2C CCC . END +SRM CHA C1A . ADD +SRM CHB C4A . ADD +SRM CHC C4B . ADD +SRM CHD C4C . ADD +SRM NA C1A . ADD +SRM NB C1B . ADD +SRM NC C1C . ADD +SRM ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SRM CHA C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +SRM CHB C(C[5]C[5]N[5])2(H) +SRM CHC C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +SRM CHD C(C[5a]C[5a]N[5a])2(H) +SRM NA N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +SRM C1A C[5](C[5]C[5]CC)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +SRM C2A C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +SRM CMA C(C[5]C[5]2C)(H)3 +SRM CDA C(C[5]C[5]2C)(COO)(H)2 +SRM CEA C(CC[5]HH)(O)2 +SRM O3A O(CCO) +SRM O4A O(CCO) +SRM C3A C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +SRM CAA C(C[5]C[5]2H)(CCHH)(H)2 +SRM CBA C(CC[5]HH)(COO)(H)2 +SRM CCA C(CCHH)(O)2 +SRM O1A O(CCO) +SRM O2A O(CCO) +SRM C4A C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]H){1|C<3>,2|C<4>} +SRM NB N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +SRM C1B C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>,1|H<1>} +SRM C2B C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +SRM CMB C(C[5]C[5]2C)(H)3 +SRM CDB C(C[5]C[5]2C)(COO)(H)2 +SRM CEB C(CC[5]HH)(O)2 +SRM O3B O(CCO) +SRM O4B O(CCO) +SRM C3B C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +SRM CAB C(C[5]C[5]2H)(CCHH)(H)2 +SRM CBB C(CC[5]HH)(COO)(H)2 +SRM CCB C(CCHH)(O)2 +SRM O1B O(CCO) +SRM O2B O(CCO) +SRM C4B C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,2|C<4>} +SRM NC N[5a](C[5a]C[5a]C)2{2|C<4>} +SRM C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +SRM C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +SRM CDC C(C[5a]C[5a]2)(COO)(H)2 +SRM CEC C(CC[5a]HH)(O)2 +SRM O3C O(CCO) +SRM O4C O(CCO) +SRM C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +SRM CAC C(C[5a]C[5a]2)(CCHH)(H)2 +SRM CBC C(CC[5a]HH)(COO)(H)2 +SRM CCC C(CCHH)(O)2 +SRM O1C O(CCO) +SRM O2C O(CCO) +SRM C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +SRM ND N[5a](C[5a]C[5a]C)2{2|C<4>} +SRM C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +SRM C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +SRM CAD C(C[5a]C[5a]2)(CCHH)(H)2 +SRM CBD C(CC[5a]HH)(COO)(H)2 +SRM CCD C(CCHH)(O)2 +SRM O1D O(CCO) +SRM O2D O(CCO) +SRM C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +SRM CDD C(C[5a]C[5a]2)(COO)(H)2 +SRM CED C(CC[5a]HH)(O)2 +SRM O3D O(CCO) +SRM O4D O(CCO) +SRM C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +SRM HHA H(CC[5a]C[5]) +SRM HHB H(CC[5]2) +SRM HHC H(CC[5a]C[5]) +SRM HHD H(CC[5a]2) +SRM HMA1 H(CC[5]HH) +SRM HMA2 H(CC[5]HH) +SRM HMA3 H(CC[5]HH) +SRM HDA1 H(CC[5]CH) +SRM HDA2 H(CC[5]CH) +SRM H1 H(C[5]C[5]2C) +SRM HAA1 H(CC[5]CH) +SRM HAA2 H(CC[5]CH) +SRM HBA1 H(CCCH) +SRM HBA2 H(CCCH) +SRM HMB1 H(CC[5]HH) +SRM HMB2 H(CC[5]HH) +SRM HMB3 H(CC[5]HH) +SRM HDB1 H(CC[5]CH) +SRM HDB2 H(CC[5]CH) +SRM H2 H(C[5]C[5]2C) +SRM HAB1 H(CC[5]CH) +SRM HAB2 H(CC[5]CH) +SRM HBB1 H(CCCH) +SRM HBB2 H(CCCH) +SRM HCD1 H(CC[5a]CH) +SRM HCD2 H(CC[5a]CH) +SRM HAC1 H(CC[5a]CH) +SRM HAC2 H(CC[5a]CH) +SRM HBC1 H(CCCH) +SRM HBC2 H(CCCH) +SRM HAD1 H(CC[5a]CH) +SRM HAD2 H(CC[5a]CH) +SRM HBD1 H(CCCH) +SRM HBD2 H(CCCH) +SRM HDD1 H(CC[5a]CH) +SRM HDD2 H(CC[5a]CH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SRM NA FE single 2.090 0.020 2.090 0.020 -SRM NB FE single 2.090 0.020 2.090 0.020 -SRM NC FE single 2.090 0.020 2.090 0.020 -SRM FE ND single 2.090 0.020 2.090 0.020 -SRM CHA C1A double 1.483 0.020 1.483 0.020 -SRM CHA C4D single 1.483 0.020 1.483 0.020 -SRM HHA CHA single 1.082 0.013 0.975 0.010 -SRM CHB C4A single 1.483 0.020 1.483 0.020 -SRM CHB C1B double 1.483 0.020 1.483 0.020 -SRM HHB CHB single 1.082 0.013 0.975 0.010 -SRM CHC C4B single 1.483 0.020 1.483 0.020 -SRM CHC C1C double 1.483 0.020 1.483 0.020 -SRM HHC CHC single 1.082 0.013 0.975 0.010 -SRM CHD C4C double 1.483 0.020 1.483 0.020 -SRM CHD C1D single 1.483 0.020 1.483 0.020 -SRM HHD CHD single 1.082 0.013 0.975 0.010 -SRM NA C1A single 1.337 0.020 1.337 0.020 -SRM C4A NA single 1.337 0.020 1.337 0.020 -SRM C1A C2A single 1.500 0.020 1.500 0.020 -SRM CMA C2A single 1.524 0.020 1.524 0.020 -SRM CDA C2A single 1.524 0.020 1.524 0.020 -SRM C2A C3A single 1.500 0.020 1.500 0.020 -SRM HMA1 CMA single 1.089 0.010 0.989 0.005 -SRM HMA2 CMA single 1.089 0.010 0.989 0.005 -SRM HMA3 CMA single 1.089 0.010 0.989 0.005 -SRM CEA CDA single 1.510 0.020 1.510 0.020 -SRM HDA1 CDA single 1.089 0.010 0.989 0.005 -SRM HDA2 CDA single 1.089 0.010 0.989 0.005 -SRM O3A CEA deloc 1.250 0.020 1.250 0.020 -SRM O4A CEA deloc 1.250 0.020 1.250 0.020 -SRM CAA C3A single 1.510 0.020 1.510 0.020 -SRM C3A C4A double 1.490 0.020 1.490 0.020 -SRM CBA CAA single 1.524 0.020 1.524 0.020 -SRM HAA1 CAA single 1.089 0.010 0.989 0.005 -SRM HAA2 CAA single 1.089 0.010 0.989 0.005 -SRM CCA CBA single 1.510 0.020 1.510 0.020 -SRM HBA1 CBA single 1.089 0.010 0.989 0.005 -SRM HBA2 CBA single 1.089 0.010 0.989 0.005 -SRM O1A CCA deloc 1.250 0.020 1.250 0.020 -SRM O2A CCA deloc 1.250 0.020 1.250 0.020 -SRM NB C1B single 1.337 0.020 1.337 0.020 -SRM C4B NB single 1.337 0.020 1.337 0.020 -SRM C1B C2B single 1.500 0.020 1.500 0.020 -SRM CMB C2B single 1.524 0.020 1.524 0.020 -SRM CDB C2B single 1.524 0.020 1.524 0.020 -SRM C2B C3B single 1.500 0.020 1.500 0.020 -SRM HMB1 CMB single 1.089 0.010 0.989 0.005 -SRM HMB2 CMB single 1.089 0.010 0.989 0.005 -SRM HMB3 CMB single 1.089 0.010 0.989 0.005 -SRM CEB CDB single 1.510 0.020 1.510 0.020 -SRM HDB1 CDB single 1.089 0.010 0.989 0.005 -SRM HDB2 CDB single 1.089 0.010 0.989 0.005 -SRM O3B CEB deloc 1.250 0.020 1.250 0.020 -SRM O4B CEB deloc 1.250 0.020 1.250 0.020 -SRM CAB C3B single 1.510 0.020 1.510 0.020 -SRM C3B C4B double 1.490 0.020 1.490 0.020 -SRM CBB CAB single 1.524 0.020 1.524 0.020 -SRM HAB1 CAB single 1.089 0.010 0.989 0.005 -SRM HAB2 CAB single 1.089 0.010 0.989 0.005 -SRM CCB CBB single 1.510 0.020 1.510 0.020 -SRM HBB1 CBB single 1.089 0.010 0.989 0.005 -SRM HBB2 CBB single 1.089 0.010 0.989 0.005 -SRM O1B CCB deloc 1.250 0.020 1.250 0.020 -SRM O2B CCB deloc 1.250 0.020 1.250 0.020 -SRM NC C1C single 1.337 0.020 1.337 0.020 -SRM C4C NC single 1.337 0.020 1.337 0.020 -SRM C1C C2C single 1.490 0.020 1.490 0.020 -SRM CDC C2C single 1.510 0.020 1.510 0.020 -SRM C2C C3C double 1.490 0.020 1.490 0.020 -SRM CEC CDC single 1.510 0.020 1.510 0.020 -SRM HCD1 CDC single 1.089 0.010 0.989 0.005 -SRM HCD2 CDC single 1.089 0.010 0.989 0.005 -SRM O3C CEC deloc 1.250 0.020 1.250 0.020 -SRM O4C CEC deloc 1.250 0.020 1.250 0.020 -SRM CAC C3C single 1.510 0.020 1.510 0.020 -SRM C3C C4C single 1.490 0.020 1.490 0.020 -SRM CBC CAC single 1.524 0.020 1.524 0.020 -SRM HAC1 CAC single 1.089 0.010 0.989 0.005 -SRM HAC2 CAC single 1.089 0.010 0.989 0.005 -SRM CCC CBC single 1.510 0.020 1.510 0.020 -SRM HBC1 CBC single 1.089 0.010 0.989 0.005 -SRM HBC2 CBC single 1.089 0.010 0.989 0.005 -SRM O1C CCC deloc 1.250 0.020 1.250 0.020 -SRM O2C CCC deloc 1.250 0.020 1.250 0.020 -SRM ND C1D single 1.337 0.020 1.337 0.020 -SRM ND C4D single 1.337 0.020 1.337 0.020 -SRM C1D C2D double 1.490 0.020 1.490 0.020 -SRM CAD C2D single 1.510 0.020 1.510 0.020 -SRM C2D C3D single 1.490 0.020 1.490 0.020 -SRM CBD CAD single 1.524 0.020 1.524 0.020 -SRM HAD1 CAD single 1.089 0.010 0.989 0.005 -SRM HAD2 CAD single 1.089 0.010 0.989 0.005 -SRM CCD CBD single 1.510 0.020 1.510 0.020 -SRM HBD1 CBD single 1.089 0.010 0.989 0.005 -SRM HBD2 CBD single 1.089 0.010 0.989 0.005 -SRM O1D CCD deloc 1.250 0.020 1.250 0.020 -SRM O2D CCD deloc 1.250 0.020 1.250 0.020 -SRM C3D CDD single 1.510 0.020 1.510 0.020 -SRM C4D C3D double 1.490 0.020 1.490 0.020 -SRM CDD CED single 1.510 0.020 1.510 0.020 -SRM HDD1 CDD single 1.089 0.010 0.989 0.005 -SRM HDD2 CDD single 1.089 0.010 0.989 0.005 -SRM O3D CED deloc 1.250 0.020 1.250 0.020 -SRM CED O4D deloc 1.250 0.020 1.250 0.020 +SRM FE NA SINGLE n 1.99 0.07 1.99 0.07 +SRM FE NB SINGLE n 1.99 0.07 1.99 0.07 +SRM FE NC SINGLE n 1.99 0.07 1.99 0.07 +SRM FE ND SINGLE n 1.99 0.07 1.99 0.07 +SRM CHA C1A DOUBLE n 1.381 0.0136 1.381 0.0136 +SRM CHA C4D SINGLE n 1.435 0.0190 1.435 0.0190 +SRM CHB C4A SINGLE n 1.369 0.0200 1.369 0.0200 +SRM CHB C1B DOUBLE n 1.369 0.0200 1.369 0.0200 +SRM CHC C4B SINGLE n 1.393 0.0200 1.393 0.0200 +SRM CHC C1C DOUBLE n 1.435 0.0190 1.435 0.0190 +SRM CHD C4C DOUBLE n 1.393 0.0200 1.393 0.0200 +SRM CHD C1D SINGLE n 1.393 0.0200 1.393 0.0200 +SRM NA C1A SINGLE n 1.366 0.0200 1.366 0.0200 +SRM NA C4A DOUBLE n 1.355 0.0191 1.355 0.0191 +SRM C1A C2A SINGLE n 1.524 0.0126 1.524 0.0126 +SRM C2A CMA SINGLE n 1.535 0.0100 1.535 0.0100 +SRM C2A CDA SINGLE n 1.549 0.0142 1.549 0.0142 +SRM C2A C3A SINGLE n 1.555 0.0100 1.555 0.0100 +SRM CDA CEA SINGLE n 1.518 0.0135 1.518 0.0135 +SRM CEA O3A DOUBLE n 1.249 0.0161 1.249 0.0161 +SRM CEA O4A SINGLE n 1.249 0.0161 1.249 0.0161 +SRM C3A CAA SINGLE n 1.544 0.0100 1.544 0.0100 +SRM C3A C4A SINGLE n 1.518 0.0114 1.518 0.0114 +SRM CAA CBA SINGLE n 1.526 0.0118 1.526 0.0118 +SRM CBA CCA SINGLE n 1.518 0.0135 1.518 0.0135 +SRM CCA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +SRM CCA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +SRM NB C1B SINGLE n 1.357 0.0200 1.357 0.0200 +SRM NB C4B DOUBLE n 1.365 0.0200 1.365 0.0200 +SRM C1B C2B SINGLE n 1.524 0.0126 1.524 0.0126 +SRM C2B CMB SINGLE n 1.535 0.0100 1.535 0.0100 +SRM C2B CDB SINGLE n 1.549 0.0142 1.549 0.0142 +SRM C2B C3B SINGLE n 1.555 0.0100 1.555 0.0100 +SRM CDB CEB SINGLE n 1.518 0.0135 1.518 0.0135 +SRM CEB O3B DOUBLE n 1.249 0.0161 1.249 0.0161 +SRM CEB O4B SINGLE n 1.249 0.0161 1.249 0.0161 +SRM C3B CAB SINGLE n 1.544 0.0100 1.544 0.0100 +SRM C3B C4B SINGLE n 1.518 0.0114 1.518 0.0114 +SRM CAB CBB SINGLE n 1.526 0.0118 1.526 0.0118 +SRM CBB CCB SINGLE n 1.518 0.0135 1.518 0.0135 +SRM CCB O1B DOUBLE n 1.249 0.0161 1.249 0.0161 +SRM CCB O2B SINGLE n 1.249 0.0161 1.249 0.0161 +SRM NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +SRM NC C4C SINGLE y 1.350 0.0200 1.350 0.0200 +SRM C1C C2C SINGLE y 1.385 0.0129 1.385 0.0129 +SRM C2C CDC SINGLE n 1.498 0.0100 1.498 0.0100 +SRM C2C C3C DOUBLE y 1.372 0.0200 1.372 0.0200 +SRM CDC CEC SINGLE n 1.524 0.0124 1.524 0.0124 +SRM CEC O3C DOUBLE n 1.253 0.0138 1.253 0.0138 +SRM CEC O4C SINGLE n 1.253 0.0138 1.253 0.0138 +SRM C3C CAC SINGLE n 1.502 0.0100 1.502 0.0100 +SRM C3C C4C SINGLE y 1.374 0.0147 1.374 0.0147 +SRM CAC CBC SINGLE n 1.526 0.0100 1.526 0.0100 +SRM CBC CCC SINGLE n 1.526 0.0100 1.526 0.0100 +SRM CCC O1C DOUBLE n 1.249 0.0161 1.249 0.0161 +SRM CCC O2C SINGLE n 1.249 0.0161 1.249 0.0161 +SRM ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +SRM ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +SRM C1D C2D DOUBLE y 1.374 0.0147 1.374 0.0147 +SRM C2D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +SRM C2D C3D SINGLE y 1.373 0.0200 1.373 0.0200 +SRM CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +SRM CBD CCD SINGLE n 1.526 0.0100 1.526 0.0100 +SRM CCD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +SRM CCD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +SRM C3D CDD SINGLE n 1.498 0.0100 1.498 0.0100 +SRM C3D C4D DOUBLE y 1.385 0.0129 1.385 0.0129 +SRM CDD CED SINGLE n 1.524 0.0124 1.524 0.0124 +SRM CED O3D DOUBLE n 1.253 0.0138 1.253 0.0138 +SRM CED O4D SINGLE n 1.253 0.0138 1.253 0.0138 +SRM CHA HHA SINGLE n 1.085 0.0150 0.944 0.0100 +SRM CHB HHB SINGLE n 1.085 0.0150 0.943 0.0200 +SRM CHC HHC SINGLE n 1.085 0.0150 0.944 0.0100 +SRM CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +SRM CMA HMA1 SINGLE n 1.092 0.0100 0.976 0.0200 +SRM CMA HMA2 SINGLE n 1.092 0.0100 0.976 0.0200 +SRM CMA HMA3 SINGLE n 1.092 0.0100 0.976 0.0200 +SRM CDA HDA1 SINGLE n 1.092 0.0100 0.974 0.0127 +SRM CDA HDA2 SINGLE n 1.092 0.0100 0.974 0.0127 +SRM C3A H1 SINGLE n 1.092 0.0100 0.993 0.0100 +SRM CAA HAA1 SINGLE n 1.092 0.0100 0.985 0.0191 +SRM CAA HAA2 SINGLE n 1.092 0.0100 0.985 0.0191 +SRM CBA HBA1 SINGLE n 1.092 0.0100 0.981 0.0172 +SRM CBA HBA2 SINGLE n 1.092 0.0100 0.981 0.0172 +SRM CMB HMB1 SINGLE n 1.092 0.0100 0.976 0.0200 +SRM CMB HMB2 SINGLE n 1.092 0.0100 0.976 0.0200 +SRM CMB HMB3 SINGLE n 1.092 0.0100 0.976 0.0200 +SRM CDB HDB1 SINGLE n 1.092 0.0100 0.974 0.0127 +SRM CDB HDB2 SINGLE n 1.092 0.0100 0.974 0.0127 +SRM C3B H2 SINGLE n 1.092 0.0100 0.993 0.0100 +SRM CAB HAB1 SINGLE n 1.092 0.0100 0.985 0.0191 +SRM CAB HAB2 SINGLE n 1.092 0.0100 0.985 0.0191 +SRM CBB HBB1 SINGLE n 1.092 0.0100 0.981 0.0172 +SRM CBB HBB2 SINGLE n 1.092 0.0100 0.981 0.0172 +SRM CDC HCD1 SINGLE n 1.092 0.0100 0.984 0.0100 +SRM CDC HCD2 SINGLE n 1.092 0.0100 0.984 0.0100 +SRM CAC HAC1 SINGLE n 1.092 0.0100 0.983 0.0149 +SRM CAC HAC2 SINGLE n 1.092 0.0100 0.983 0.0149 +SRM CBC HBC1 SINGLE n 1.092 0.0100 0.985 0.0125 +SRM CBC HBC2 SINGLE n 1.092 0.0100 0.985 0.0125 +SRM CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +SRM CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +SRM CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +SRM CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 +SRM CDD HDD1 SINGLE n 1.092 0.0100 0.984 0.0100 +SRM CDD HDD2 SINGLE n 1.092 0.0100 0.984 0.0100 loop_ _chem_comp_angle.comp_id @@ -350,198 +459,204 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SRM O4D CED O3D 123.000 3.000 -SRM O4D CED CDD 118.500 3.000 -SRM O3D CED CDD 118.500 3.000 -SRM CED CDD HDD1 109.470 3.000 -SRM CED CDD HDD2 109.470 3.000 -SRM CED CDD C3D 109.500 3.000 -SRM HDD1 CDD HDD2 107.900 3.000 -SRM HDD1 CDD C3D 109.470 3.000 -SRM HDD2 CDD C3D 109.470 3.000 -SRM CDD C3D C2D 126.000 3.000 -SRM CDD C3D C4D 126.000 3.000 -SRM C2D C3D C4D 108.000 3.000 -SRM C3D C2D CAD 126.000 3.000 -SRM C3D C2D C1D 108.000 3.000 -SRM CAD C2D C1D 126.000 3.000 -SRM C2D CAD HAD1 109.470 3.000 -SRM C2D CAD HAD2 109.470 3.000 -SRM C2D CAD CBD 109.470 3.000 -SRM HAD1 CAD HAD2 107.900 3.000 -SRM HAD1 CAD CBD 109.470 3.000 -SRM HAD2 CAD CBD 109.470 3.000 -SRM CAD CBD HBD1 109.470 3.000 -SRM CAD CBD HBD2 109.470 3.000 -SRM CAD CBD CCD 109.470 3.000 -SRM HBD1 CBD HBD2 107.900 3.000 -SRM HBD1 CBD CCD 109.470 3.000 -SRM HBD2 CBD CCD 109.470 3.000 -SRM CBD CCD O2D 118.500 3.000 -SRM CBD CCD O1D 118.500 3.000 -SRM O2D CCD O1D 123.000 3.000 -SRM C2D C1D CHD 117.000 3.000 -SRM C2D C1D ND 108.000 3.000 -SRM CHD C1D ND 108.000 3.000 -SRM C1D CHD HHD 120.000 3.000 -SRM C1D CHD C4C 120.000 3.000 -SRM HHD CHD C4C 120.000 3.000 -SRM C3D C4D CHA 117.000 3.000 -SRM C3D C4D ND 108.000 3.000 -SRM CHA C4D ND 108.000 3.000 -SRM C4D CHA HHA 120.000 3.000 -SRM C4D CHA C1A 120.000 3.000 -SRM HHA CHA C1A 120.000 3.000 -SRM C4D ND FE 126.000 3.000 -SRM C4D ND C1D 108.000 3.000 -SRM FE ND C1D 126.000 3.000 -SRM ND FE NA 90.000 3.000 -SRM ND FE NB 180.000 3.000 -SRM ND FE NC 90.000 3.000 -SRM NA FE NB 90.000 3.000 -SRM NA FE NC 180.000 3.000 -SRM NB FE NC 90.000 3.000 -SRM FE NA C4A 126.000 3.000 -SRM FE NA C1A 126.000 3.000 -SRM C4A NA C1A 108.000 3.000 -SRM NA C4A C3A 108.000 3.000 -SRM NA C4A CHB 108.000 3.000 -SRM C3A C4A CHB 117.000 3.000 -SRM C4A C3A CAA 126.000 3.000 -SRM C4A C3A C2A 126.000 3.000 -SRM CAA C3A C2A 108.000 3.000 -SRM C3A CAA HAA1 109.470 3.000 -SRM C3A CAA HAA2 109.470 3.000 -SRM C3A CAA CBA 109.470 3.000 -SRM HAA1 CAA HAA2 107.900 3.000 -SRM HAA1 CAA CBA 109.470 3.000 -SRM HAA2 CAA CBA 109.470 3.000 -SRM CAA CBA HBA1 109.470 3.000 -SRM CAA CBA HBA2 109.470 3.000 -SRM CAA CBA CCA 109.470 3.000 -SRM HBA1 CBA HBA2 107.900 3.000 -SRM HBA1 CBA CCA 109.470 3.000 -SRM HBA2 CBA CCA 109.470 3.000 -SRM CBA CCA O2A 118.500 3.000 -SRM CBA CCA O1A 118.500 3.000 -SRM O2A CCA O1A 123.000 3.000 -SRM C3A C2A CDA 109.470 3.000 -SRM C3A C2A CMA 109.470 3.000 -SRM C3A C2A C1A 109.500 3.000 -SRM CDA C2A CMA 111.000 3.000 -SRM CDA C2A C1A 109.470 3.000 -SRM CMA C2A C1A 109.470 3.000 -SRM C2A CDA HDA1 109.470 3.000 -SRM C2A CDA HDA2 109.470 3.000 -SRM C2A CDA CEA 109.470 3.000 -SRM HDA1 CDA HDA2 107.900 3.000 -SRM HDA1 CDA CEA 109.470 3.000 -SRM HDA2 CDA CEA 109.470 3.000 -SRM CDA CEA O4A 118.500 3.000 -SRM CDA CEA O3A 118.500 3.000 -SRM O4A CEA O3A 123.000 3.000 -SRM C2A CMA HMA3 109.470 3.000 -SRM C2A CMA HMA2 109.470 3.000 -SRM C2A CMA HMA1 109.470 3.000 -SRM HMA3 CMA HMA2 109.470 3.000 -SRM HMA3 CMA HMA1 109.470 3.000 -SRM HMA2 CMA HMA1 109.470 3.000 -SRM C2A C1A CHA 108.000 3.000 -SRM C2A C1A NA 108.000 3.000 -SRM CHA C1A NA 108.000 3.000 -SRM FE NB C4B 126.000 3.000 -SRM FE NB C1B 126.000 3.000 -SRM C4B NB C1B 108.000 3.000 -SRM NB C4B C3B 108.000 3.000 -SRM NB C4B CHC 108.000 3.000 -SRM C3B C4B CHC 117.000 3.000 -SRM C4B C3B CAB 126.000 3.000 -SRM C4B C3B C2B 126.000 3.000 -SRM CAB C3B C2B 108.000 3.000 -SRM C3B CAB HAB1 109.470 3.000 -SRM C3B CAB HAB2 109.470 3.000 -SRM C3B CAB CBB 109.470 3.000 -SRM HAB1 CAB HAB2 107.900 3.000 -SRM HAB1 CAB CBB 109.470 3.000 -SRM HAB2 CAB CBB 109.470 3.000 -SRM CAB CBB HBB1 109.470 3.000 -SRM CAB CBB HBB2 109.470 3.000 -SRM CAB CBB CCB 109.470 3.000 -SRM HBB1 CBB HBB2 107.900 3.000 -SRM HBB1 CBB CCB 109.470 3.000 -SRM HBB2 CBB CCB 109.470 3.000 -SRM CBB CCB O2B 118.500 3.000 -SRM CBB CCB O1B 118.500 3.000 -SRM O2B CCB O1B 123.000 3.000 -SRM C3B C2B CDB 109.470 3.000 -SRM C3B C2B CMB 109.470 3.000 -SRM C3B C2B C1B 109.500 3.000 -SRM CDB C2B CMB 111.000 3.000 -SRM CDB C2B C1B 109.470 3.000 -SRM CMB C2B C1B 109.470 3.000 -SRM C2B CDB HDB1 109.470 3.000 -SRM C2B CDB HDB2 109.470 3.000 -SRM C2B CDB CEB 109.470 3.000 -SRM HDB1 CDB HDB2 107.900 3.000 -SRM HDB1 CDB CEB 109.470 3.000 -SRM HDB2 CDB CEB 109.470 3.000 -SRM CDB CEB O4B 118.500 3.000 -SRM CDB CEB O3B 118.500 3.000 -SRM O4B CEB O3B 123.000 3.000 -SRM C2B CMB HMB3 109.470 3.000 -SRM C2B CMB HMB2 109.470 3.000 -SRM C2B CMB HMB1 109.470 3.000 -SRM HMB3 CMB HMB2 109.470 3.000 -SRM HMB3 CMB HMB1 109.470 3.000 -SRM HMB2 CMB HMB1 109.470 3.000 -SRM C2B C1B CHB 108.000 3.000 -SRM C2B C1B NB 108.000 3.000 -SRM CHB C1B NB 108.000 3.000 -SRM C1B CHB HHB 120.000 3.000 -SRM C1B CHB C4A 120.000 3.000 -SRM HHB CHB C4A 120.000 3.000 -SRM FE NC C4C 126.000 3.000 -SRM FE NC C1C 126.000 3.000 -SRM C4C NC C1C 108.000 3.000 -SRM NC C4C C3C 108.000 3.000 -SRM NC C4C CHD 108.000 3.000 -SRM C3C C4C CHD 117.000 3.000 -SRM C4C C3C C2C 108.000 3.000 -SRM C4C C3C CAC 126.000 3.000 -SRM C2C C3C CAC 126.000 3.000 -SRM C3C C2C CDC 126.000 3.000 -SRM C3C C2C C1C 108.000 3.000 -SRM CDC C2C C1C 126.000 3.000 -SRM C2C CDC HCD1 109.470 3.000 -SRM C2C CDC HCD2 109.470 3.000 -SRM C2C CDC CEC 109.500 3.000 -SRM HCD1 CDC HCD2 107.900 3.000 -SRM HCD1 CDC CEC 109.470 3.000 -SRM HCD2 CDC CEC 109.470 3.000 -SRM CDC CEC O4C 118.500 3.000 -SRM CDC CEC O3C 118.500 3.000 -SRM O4C CEC O3C 123.000 3.000 -SRM C2C C1C CHC 117.000 3.000 -SRM C2C C1C NC 108.000 3.000 -SRM CHC C1C NC 108.000 3.000 -SRM C1C CHC HHC 120.000 3.000 -SRM C1C CHC C4B 120.000 3.000 -SRM HHC CHC C4B 120.000 3.000 -SRM C3C CAC HAC1 109.470 3.000 -SRM C3C CAC HAC2 109.470 3.000 -SRM C3C CAC CBC 109.470 3.000 -SRM HAC1 CAC HAC2 107.900 3.000 -SRM HAC1 CAC CBC 109.470 3.000 -SRM HAC2 CAC CBC 109.470 3.000 -SRM CAC CBC HBC1 109.470 3.000 -SRM CAC CBC HBC2 109.470 3.000 -SRM CAC CBC CCC 109.470 3.000 -SRM HBC1 CBC HBC2 107.900 3.000 -SRM HBC1 CBC CCC 109.470 3.000 -SRM HBC2 CBC CCC 109.470 3.000 -SRM CBC CCC O1C 118.500 3.000 -SRM CBC CCC O2C 118.500 3.000 -SRM O1C CCC O2C 123.000 3.000 +SRM FE NA C1A 125.6290 5.0 +SRM FE NA C4A 125.6290 5.0 +SRM FE NB C1B 125.6290 5.0 +SRM FE NB C4B 125.6290 5.0 +SRM FE NC C1C 127.3755 5.0 +SRM FE NC C4C 127.3755 5.0 +SRM FE ND C1D 127.3755 5.0 +SRM FE ND C4D 127.3755 5.0 +SRM C1A CHA C4D 126.159 3.00 +SRM C1A CHA HHA 116.964 1.50 +SRM C4D CHA HHA 116.878 3.00 +SRM C4A CHB C1B 124.283 3.00 +SRM C4A CHB HHB 117.859 2.75 +SRM C1B CHB HHB 117.859 2.75 +SRM C4B CHC C1C 126.280 3.00 +SRM C4B CHC HHC 116.721 1.50 +SRM C1C CHC HHC 116.999 3.00 +SRM C4C CHD C1D 124.237 3.00 +SRM C4C CHD HHD 117.882 3.00 +SRM C1D CHD HHD 117.882 3.00 +SRM C1A NA C4A 108.742 1.50 +SRM CHA C1A NA 124.805 1.50 +SRM CHA C1A C2A 122.016 2.57 +SRM NA C1A C2A 113.179 1.50 +SRM C1A C2A CMA 110.864 1.70 +SRM C1A C2A CDA 111.549 3.00 +SRM C1A C2A C3A 103.889 3.00 +SRM CMA C2A CDA 110.533 1.50 +SRM CMA C2A C3A 111.605 1.50 +SRM CDA C2A C3A 107.876 3.00 +SRM C2A CMA HMA1 109.463 1.50 +SRM C2A CMA HMA2 109.463 1.50 +SRM C2A CMA HMA3 109.463 1.50 +SRM HMA1 CMA HMA2 109.332 1.58 +SRM HMA1 CMA HMA3 109.332 1.58 +SRM HMA2 CMA HMA3 109.332 1.58 +SRM C2A CDA CEA 112.827 3.00 +SRM C2A CDA HDA1 108.553 1.50 +SRM C2A CDA HDA2 108.553 1.50 +SRM CEA CDA HDA1 108.667 1.50 +SRM CEA CDA HDA2 108.667 1.50 +SRM HDA1 CDA HDA2 107.489 1.50 +SRM CDA CEA O3A 117.000 3.00 +SRM CDA CEA O4A 117.000 3.00 +SRM O3A CEA O4A 125.999 3.00 +SRM C2A C3A CAA 114.479 1.67 +SRM C2A C3A C4A 103.889 3.00 +SRM C2A C3A H1 110.439 1.50 +SRM CAA C3A C4A 111.549 3.00 +SRM CAA C3A H1 109.515 1.50 +SRM C4A C3A H1 111.033 3.00 +SRM C3A CAA CBA 112.683 3.00 +SRM C3A CAA HAA1 108.813 1.50 +SRM C3A CAA HAA2 108.813 1.50 +SRM CBA CAA HAA1 108.901 1.50 +SRM CBA CAA HAA2 108.901 1.50 +SRM HAA1 CAA HAA2 107.711 1.50 +SRM CAA CBA CCA 113.560 3.00 +SRM CAA CBA HBA1 108.907 1.50 +SRM CAA CBA HBA2 108.907 1.50 +SRM CCA CBA HBA1 108.600 1.50 +SRM CCA CBA HBA2 108.600 1.50 +SRM HBA1 CBA HBA2 107.539 1.50 +SRM CBA CCA O1A 118.035 1.95 +SRM CBA CCA O2A 118.035 1.95 +SRM O1A CCA O2A 123.930 1.82 +SRM CHB C4A NA 123.425 3.00 +SRM CHB C4A C3A 123.392 3.00 +SRM NA C4A C3A 113.183 1.78 +SRM C1B NB C4B 108.742 1.50 +SRM CHB C1B NB 123.534 3.00 +SRM CHB C1B C2B 122.652 2.57 +SRM NB C1B C2B 113.814 1.50 +SRM C1B C2B CMB 110.864 1.70 +SRM C1B C2B CDB 111.549 3.00 +SRM C1B C2B C3B 103.889 3.00 +SRM CMB C2B CDB 110.533 1.50 +SRM CMB C2B C3B 111.605 1.50 +SRM CDB C2B C3B 107.876 3.00 +SRM C2B CMB HMB1 109.463 1.50 +SRM C2B CMB HMB2 109.463 1.50 +SRM C2B CMB HMB3 109.463 1.50 +SRM HMB1 CMB HMB2 109.332 1.58 +SRM HMB1 CMB HMB3 109.332 1.58 +SRM HMB2 CMB HMB3 109.332 1.58 +SRM C2B CDB CEB 112.827 3.00 +SRM C2B CDB HDB1 108.553 1.50 +SRM C2B CDB HDB2 108.553 1.50 +SRM CEB CDB HDB1 108.667 1.50 +SRM CEB CDB HDB2 108.667 1.50 +SRM HDB1 CDB HDB2 107.489 1.50 +SRM CDB CEB O3B 117.000 3.00 +SRM CDB CEB O4B 117.000 3.00 +SRM O3B CEB O4B 125.999 3.00 +SRM C2B C3B CAB 114.479 1.67 +SRM C2B C3B C4B 103.889 3.00 +SRM C2B C3B H2 110.439 1.50 +SRM CAB C3B C4B 111.549 3.00 +SRM CAB C3B H2 109.515 1.50 +SRM C4B C3B H2 111.033 3.00 +SRM C3B CAB CBB 112.683 3.00 +SRM C3B CAB HAB1 108.813 1.50 +SRM C3B CAB HAB2 108.813 1.50 +SRM CBB CAB HAB1 108.901 1.50 +SRM CBB CAB HAB2 108.901 1.50 +SRM HAB1 CAB HAB2 107.711 1.50 +SRM CAB CBB CCB 113.560 3.00 +SRM CAB CBB HBB1 108.907 1.50 +SRM CAB CBB HBB2 108.907 1.50 +SRM CCB CBB HBB1 108.600 1.50 +SRM CCB CBB HBB2 108.600 1.50 +SRM HBB1 CBB HBB2 107.539 1.50 +SRM CBB CCB O1B 118.035 1.95 +SRM CBB CCB O2B 118.035 1.95 +SRM O1B CCB O2B 123.930 1.82 +SRM CHC C4B NB 125.472 3.00 +SRM CHC C4B C3B 121.986 2.63 +SRM NB C4B C3B 112.542 1.78 +SRM C1C NC C4C 105.249 3.00 +SRM CHC C1C NC 122.751 3.00 +SRM CHC C1C C2C 128.506 3.00 +SRM NC C1C C2C 108.743 1.50 +SRM C1C C2C CDC 127.313 3.00 +SRM C1C C2C C3C 108.632 3.00 +SRM CDC C2C C3C 124.054 3.00 +SRM C2C CDC CEC 115.773 1.50 +SRM C2C CDC HCD1 108.892 1.50 +SRM C2C CDC HCD2 108.892 1.50 +SRM CEC CDC HCD1 108.334 1.50 +SRM CEC CDC HCD2 108.334 1.50 +SRM HCD1 CDC HCD2 107.858 1.50 +SRM CDC CEC O3C 117.724 3.00 +SRM CDC CEC O4C 117.716 3.00 +SRM O3C CEC O4C 124.544 2.16 +SRM C2C C3C CAC 125.352 3.00 +SRM C2C C3C C4C 108.632 3.00 +SRM CAC C3C C4C 126.016 3.00 +SRM C3C CAC CBC 113.932 3.00 +SRM C3C CAC HAC1 109.001 1.50 +SRM C3C CAC HAC2 109.001 1.50 +SRM CBC CAC HAC1 108.631 1.50 +SRM CBC CAC HAC2 108.631 1.50 +SRM HAC1 CAC HAC2 107.419 2.31 +SRM CAC CBC CCC 114.716 3.00 +SRM CAC CBC HBC1 108.790 1.50 +SRM CAC CBC HBC2 108.790 1.50 +SRM CCC CBC HBC1 108.586 1.50 +SRM CCC CBC HBC2 108.586 1.50 +SRM HBC1 CBC HBC2 107.505 1.50 +SRM CBC CCC O1C 117.968 3.00 +SRM CBC CCC O2C 117.968 3.00 +SRM O1C CCC O2C 124.063 1.82 +SRM CHD C4C NC 122.751 3.00 +SRM CHD C4C C3C 128.506 3.00 +SRM NC C4C C3C 108.743 1.50 +SRM C1D ND C4D 105.249 3.00 +SRM CHD C1D ND 122.751 3.00 +SRM CHD C1D C2D 128.506 3.00 +SRM ND C1D C2D 108.743 1.50 +SRM C1D C2D CAD 126.016 3.00 +SRM C1D C2D C3D 108.632 3.00 +SRM CAD C2D C3D 125.352 3.00 +SRM C2D CAD CBD 113.932 3.00 +SRM C2D CAD HAD1 109.001 1.50 +SRM C2D CAD HAD2 109.001 1.50 +SRM CBD CAD HAD1 108.631 1.50 +SRM CBD CAD HAD2 108.631 1.50 +SRM HAD1 CAD HAD2 107.419 2.31 +SRM CAD CBD CCD 114.716 3.00 +SRM CAD CBD HBD1 108.790 1.50 +SRM CAD CBD HBD2 108.790 1.50 +SRM CCD CBD HBD1 108.586 1.50 +SRM CCD CBD HBD2 108.586 1.50 +SRM HBD1 CBD HBD2 107.505 1.50 +SRM CBD CCD O1D 117.968 3.00 +SRM CBD CCD O2D 117.968 3.00 +SRM O1D CCD O2D 124.063 1.82 +SRM C2D C3D CDD 124.054 3.00 +SRM C2D C3D C4D 108.632 3.00 +SRM CDD C3D C4D 127.313 3.00 +SRM C3D CDD CED 115.773 1.50 +SRM C3D CDD HDD1 108.892 1.50 +SRM C3D CDD HDD2 108.892 1.50 +SRM CED CDD HDD1 108.334 1.50 +SRM CED CDD HDD2 108.334 1.50 +SRM HDD1 CDD HDD2 107.858 1.50 +SRM CDD CED O3D 117.724 3.00 +SRM CDD CED O4D 117.716 3.00 +SRM O3D CED O4D 124.544 2.16 +SRM CHA C4D ND 122.751 3.00 +SRM CHA C4D C3D 128.506 3.00 +SRM ND C4D C3D 108.743 1.50 +SRM NB FE NC 89.85 5.66 +SRM NB FE ND 180.0 14.24 +SRM NB FE NA 89.85 5.66 +SRM NC FE ND 89.85 5.66 +SRM NC FE NA 180.0 14.24 +SRM ND FE NA 89.85 5.66 loop_ _chem_comp_tor.comp_id @@ -553,60 +668,56 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -SRM var_1 O4D CED CDD C3D 158.942 20.000 3 -SRM var_2 CED CDD C3D C4D 100.258 20.000 2 -SRM CONST_1 CDD C3D C2D C1D 180.000 0.000 0 -SRM var_3 C3D C2D CAD CBD 95.043 20.000 2 -SRM var_4 C2D CAD CBD CCD -174.811 20.000 3 -SRM var_5 CAD CBD CCD O1D -142.076 20.000 3 -SRM CONST_2 C3D C2D C1D CHD 180.000 0.000 0 -SRM var_6 C2D C1D CHD C4C 180.000 20.000 1 -SRM var_7 C1D CHD C4C NC 0.000 20.000 1 -SRM CONST_3 CDD C3D C4D ND 180.000 0.000 0 -SRM var_8 C3D C4D CHA C1A 150.000 20.000 1 -SRM var_9 C4D CHA C1A C2A 180.000 20.000 1 -SRM CONST_4 C3D C4D ND FE 180.000 0.000 0 -SRM CONST_5 C4D ND C1D C2D 0.000 0.000 0 -SRM var_10 C4D ND FE NA 0.000 20.000 1 -SRM var_11 C1A NA FE ND 0.000 20.000 1 -SRM CONST_6 FE NA C1A C2A 180.000 0.000 0 -SRM CONST_7 FE NA C4A C3A 180.000 0.000 0 -SRM CONST_8 NA C4A C3A C2A -30.000 0.000 0 -SRM var_12 C4A C3A CAA CBA -94.099 20.000 2 -SRM var_13 C3A CAA CBA CCA 175.744 20.000 3 -SRM var_14 CAA CBA CCA O1A 108.637 20.000 3 -SRM CONST_9 C4A C3A C2A C1A 30.000 0.000 0 -SRM var_15 C3A C2A CDA CEA 156.580 20.000 1 -SRM var_16 C2A CDA CEA O3A 57.865 20.000 3 -SRM var_17 C3A C2A CMA HMA1 -71.939 20.000 1 -SRM CONST_10 C3A C2A C1A CHA 150.000 0.000 0 -SRM var_18 C1B NB FE NA 0.000 20.000 1 -SRM CONST_11 FE NB C1B C2B 180.000 0.000 0 -SRM CONST_12 FE NB C4B C3B 150.000 0.000 0 -SRM CONST_13 NB C4B C3B C2B 30.000 0.000 0 -SRM var_19 C4B C3B CAB CBB -72.895 20.000 2 -SRM var_20 C3B CAB CBB CCB 179.179 20.000 3 -SRM var_21 CAB CBB CCB O1B 77.714 20.000 3 -SRM CONST_14 C4B C3B C2B C1B -30.000 0.000 0 -SRM var_22 C3B C2B CDB CEB 84.408 20.000 1 -SRM var_23 C2B CDB CEB O3B 132.237 20.000 3 -SRM var_24 C3B C2B CMB HMB1 -66.625 20.000 1 -SRM CONST_15 C3B C2B C1B CHB -150.000 0.000 0 -SRM var_25 C2B C1B CHB C4A 180.000 20.000 1 -SRM var_26 C1B CHB C4A NA 0.000 20.000 1 -SRM var_27 C4C NC FE ND 0.000 20.000 1 -SRM CONST_16 FE NC C1C C2C 180.000 0.000 0 -SRM CONST_17 FE NC C4C C3C 180.000 0.000 0 -SRM CONST_18 NC C4C C3C CAC 180.000 0.000 0 -SRM CONST_19 C4C C3C C2C C1C 0.000 0.000 0 -SRM var_28 C3C C2C CDC CEC 103.768 20.000 2 -SRM var_29 C2C CDC CEC O3C -7.223 20.000 3 -SRM CONST_20 C3C C2C C1C CHC 180.000 0.000 0 -SRM var_30 C2C C1C CHC C4B -150.000 20.000 1 -SRM var_31 C1C CHC C4B NB 0.000 20.000 1 -SRM var_32 C4C C3C CAC CBC 112.043 20.000 2 -SRM var_33 C3C CAC CBC CCC -85.158 20.000 3 -SRM var_34 CAC CBC CCC O2C -108.107 20.000 3 +SRM sp2_sp2_1 NA C1A CHA C4D 0.000 5.0 2 +SRM sp2_sp2_2 ND C4D CHA C1A 0.000 5.0 2 +SRM sp3_sp3_1 C2A C3A CAA CBA 180.000 10.0 3 +SRM sp2_sp3_1 CHB C4A C3A CAA -60.000 20.0 6 +SRM sp3_sp3_2 C3A CAA CBA CCA 180.000 10.0 3 +SRM sp2_sp3_2 O1A CCA CBA CAA 120.000 20.0 6 +SRM sp2_sp2_3 CHB C1B NB C4B 180.000 5.0 1 +SRM sp2_sp2_4 CHC C4B NB C1B 180.000 5.0 1 +SRM sp2_sp2_5 NA C4A CHB C1B 0.000 5.0 2 +SRM sp2_sp2_6 NB C1B CHB C4A 0.000 5.0 2 +SRM sp2_sp3_3 CHB C1B C2B CMB -60.000 20.0 6 +SRM sp3_sp3_3 CDB C2B CMB HMB1 60.000 10.0 3 +SRM sp3_sp3_4 CMB C2B CDB CEB 60.000 10.0 3 +SRM sp3_sp3_5 CMB C2B C3B CAB 60.000 10.0 3 +SRM sp2_sp3_4 O3B CEB CDB C2B 120.000 20.0 6 +SRM sp3_sp3_6 C2B C3B CAB CBB 180.000 10.0 3 +SRM sp2_sp3_5 CHC C4B C3B CAB -60.000 20.0 6 +SRM sp3_sp3_7 C3B CAB CBB CCB 180.000 10.0 3 +SRM sp2_sp3_6 O1B CCB CBB CAB 120.000 20.0 6 +SRM sp2_sp2_7 NB C4B CHC C1C 0.000 5.0 2 +SRM sp2_sp2_8 NC C1C CHC C4B 0.000 5.0 2 +SRM const_0 CHC C1C NC C4C 180.000 0.0 1 +SRM const_1 CHD C4C NC C1C 180.000 0.0 1 +SRM const_2 CHC C1C C2C CDC 0.000 0.0 1 +SRM sp2_sp3_7 C1C C2C CDC CEC -90.000 20.0 6 +SRM const_3 CDC C2C C3C CAC 0.000 0.0 1 +SRM sp2_sp3_8 O3C CEC CDC C2C 120.000 20.0 6 +SRM sp2_sp2_9 NC C4C CHD C1D 0.000 5.0 2 +SRM sp2_sp2_10 ND C1D CHD C4C 0.000 5.0 2 +SRM sp2_sp3_9 C2C C3C CAC CBC -90.000 20.0 6 +SRM const_4 CAC C3C C4C CHD 0.000 0.0 1 +SRM sp3_sp3_8 C3C CAC CBC CCC 180.000 10.0 3 +SRM sp2_sp3_10 O1C CCC CBC CAC 120.000 20.0 6 +SRM const_5 CHD C1D ND C4D 180.000 0.0 1 +SRM const_6 CHA C4D ND C1D 180.000 0.0 1 +SRM const_7 CHD C1D C2D CAD 0.000 0.0 1 +SRM sp2_sp2_11 CHB C4A NA C1A 180.000 5.0 1 +SRM sp2_sp2_12 CHA C1A NA C4A 180.000 5.0 1 +SRM sp2_sp3_11 C1D C2D CAD CBD -90.000 20.0 6 +SRM const_8 CAD C2D C3D CDD 0.000 0.0 1 +SRM sp3_sp3_9 C2D CAD CBD CCD 180.000 10.0 3 +SRM sp2_sp3_12 O1D CCD CBD CAD 120.000 20.0 6 +SRM sp2_sp3_13 C2D C3D CDD CED -90.000 20.0 6 +SRM const_9 CDD C3D C4D CHA 0.000 0.0 1 +SRM sp2_sp3_14 O3D CED CDD C3D 120.000 20.0 6 +SRM sp2_sp3_15 CHA C1A C2A CMA -60.000 20.0 6 +SRM sp3_sp3_10 CMA C2A C3A CAA 60.000 10.0 3 +SRM sp3_sp3_11 CDA C2A CMA HMA1 60.000 10.0 3 +SRM sp3_sp3_12 CMA C2A CDA CEA 60.000 10.0 3 +SRM sp2_sp3_16 O3A CEA CDA C2A 120.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -616,106 +727,148 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -SRM chir_01 C2A C1A CMA CDA negativ -SRM chir_02 C2B C1B CMB CDB negativ -SRM chir_03 FE ND NB NA cross2 +SRM chir_1 C2A C1A C3A CDA positive +SRM chir_2 C3A C4A C2A CAA positive +SRM chir_3 C2B C1B C3B CDB positive +SRM chir_4 C3B C4B C2B CAB positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -SRM plan-1 CHA 0.020 -SRM plan-1 C1A 0.020 -SRM plan-1 C4D 0.020 -SRM plan-1 HHA 0.020 -SRM plan-2 CHB 0.020 -SRM plan-2 C4A 0.020 -SRM plan-2 C1B 0.020 -SRM plan-2 HHB 0.020 -SRM plan-3 CHC 0.020 -SRM plan-3 C4B 0.020 -SRM plan-3 C1C 0.020 -SRM plan-3 HHC 0.020 -SRM plan-4 CHD 0.020 -SRM plan-4 C4C 0.020 -SRM plan-4 C1D 0.020 -SRM plan-4 HHD 0.020 -SRM plan-5 NA 0.020 -SRM plan-5 FE 0.020 -SRM plan-5 C1A 0.020 -SRM plan-5 C4A 0.020 -SRM plan-5 C2A 0.020 -SRM plan-5 C3A 0.020 -SRM plan-5 CHA 0.020 -SRM plan-5 CAA 0.020 -SRM plan-5 CHB 0.020 -SRM plan-5 HHA 0.020 -SRM plan-5 HHB 0.020 -SRM plan-6 CEA 0.020 -SRM plan-6 CDA 0.020 -SRM plan-6 O3A 0.020 -SRM plan-6 O4A 0.020 -SRM plan-7 CCA 0.020 -SRM plan-7 CBA 0.020 -SRM plan-7 O1A 0.020 -SRM plan-7 O2A 0.020 -SRM plan-8 NB 0.020 -SRM plan-8 FE 0.020 -SRM plan-8 C1B 0.020 -SRM plan-8 C4B 0.020 -SRM plan-8 C2B 0.020 -SRM plan-8 C3B 0.020 -SRM plan-8 CHB 0.020 -SRM plan-8 CAB 0.020 -SRM plan-8 CHC 0.020 -SRM plan-8 HHB 0.020 -SRM plan-8 HHC 0.020 -SRM plan-9 CEB 0.020 -SRM plan-9 CDB 0.020 -SRM plan-9 O3B 0.020 -SRM plan-9 O4B 0.020 -SRM plan-10 CCB 0.020 -SRM plan-10 CBB 0.020 -SRM plan-10 O1B 0.020 -SRM plan-10 O2B 0.020 -SRM plan-11 NC 0.020 -SRM plan-11 FE 0.020 -SRM plan-11 C1C 0.020 -SRM plan-11 C4C 0.020 -SRM plan-11 C2C 0.020 -SRM plan-11 C3C 0.020 -SRM plan-11 CHC 0.020 -SRM plan-11 CDC 0.020 -SRM plan-11 CAC 0.020 -SRM plan-11 CHD 0.020 -SRM plan-11 HHC 0.020 -SRM plan-11 HHD 0.020 -SRM plan-12 CEC 0.020 -SRM plan-12 CDC 0.020 -SRM plan-12 O3C 0.020 -SRM plan-12 O4C 0.020 -SRM plan-13 CCC 0.020 -SRM plan-13 CBC 0.020 -SRM plan-13 O1C 0.020 -SRM plan-13 O2C 0.020 -SRM plan-14 ND 0.020 -SRM plan-14 FE 0.020 -SRM plan-14 C1D 0.020 -SRM plan-14 C4D 0.020 -SRM plan-14 C2D 0.020 -SRM plan-14 C3D 0.020 -SRM plan-14 CHD 0.020 -SRM plan-14 CAD 0.020 -SRM plan-14 CDD 0.020 -SRM plan-14 CHA 0.020 -SRM plan-14 HHD 0.020 -SRM plan-14 HHA 0.020 -SRM plan-15 CCD 0.020 -SRM plan-15 CBD 0.020 -SRM plan-15 O1D 0.020 -SRM plan-15 O2D 0.020 -SRM plan-16 CED 0.020 -SRM plan-16 CDD 0.020 -SRM plan-16 O3D 0.020 -SRM plan-16 O4D 0.020 +SRM plan-19 FE 0.060 +SRM plan-19 NA 0.060 +SRM plan-19 C1A 0.060 +SRM plan-19 C4A 0.060 +SRM plan-20 FE 0.060 +SRM plan-20 NB 0.060 +SRM plan-20 C1B 0.060 +SRM plan-20 C4B 0.060 +SRM plan-21 FE 0.060 +SRM plan-21 NC 0.060 +SRM plan-21 C1C 0.060 +SRM plan-21 C4C 0.060 +SRM plan-22 FE 0.060 +SRM plan-22 ND 0.060 +SRM plan-22 C1D 0.060 +SRM plan-22 C4D 0.060 +SRM plan-1 C1C 0.020 +SRM plan-1 C2C 0.020 +SRM plan-1 C3C 0.020 +SRM plan-1 C4C 0.020 +SRM plan-1 CAC 0.020 +SRM plan-1 CDC 0.020 +SRM plan-1 CHC 0.020 +SRM plan-1 CHD 0.020 +SRM plan-1 NC 0.020 +SRM plan-2 C1D 0.020 +SRM plan-2 C2D 0.020 +SRM plan-2 C3D 0.020 +SRM plan-2 C4D 0.020 +SRM plan-2 CAD 0.020 +SRM plan-2 CDD 0.020 +SRM plan-2 CHA 0.020 +SRM plan-2 CHD 0.020 +SRM plan-2 ND 0.020 +SRM plan-3 C1A 0.020 +SRM plan-3 C4D 0.020 +SRM plan-3 CHA 0.020 +SRM plan-3 HHA 0.020 +SRM plan-4 C1B 0.020 +SRM plan-4 C4A 0.020 +SRM plan-4 CHB 0.020 +SRM plan-4 HHB 0.020 +SRM plan-5 C1C 0.020 +SRM plan-5 C4B 0.020 +SRM plan-5 CHC 0.020 +SRM plan-5 HHC 0.020 +SRM plan-6 C1D 0.020 +SRM plan-6 C4C 0.020 +SRM plan-6 CHD 0.020 +SRM plan-6 HHD 0.020 +SRM plan-7 C1A 0.020 +SRM plan-7 C2A 0.020 +SRM plan-7 CHA 0.020 +SRM plan-7 NA 0.020 +SRM plan-8 CDA 0.020 +SRM plan-8 CEA 0.020 +SRM plan-8 O3A 0.020 +SRM plan-8 O4A 0.020 +SRM plan-9 CBA 0.020 +SRM plan-9 CCA 0.020 +SRM plan-9 O1A 0.020 +SRM plan-9 O2A 0.020 +SRM plan-10 C3A 0.020 +SRM plan-10 C4A 0.020 +SRM plan-10 CHB 0.020 +SRM plan-10 NA 0.020 +SRM plan-11 C1B 0.020 +SRM plan-11 C2B 0.020 +SRM plan-11 CHB 0.020 +SRM plan-11 NB 0.020 +SRM plan-12 CDB 0.020 +SRM plan-12 CEB 0.020 +SRM plan-12 O3B 0.020 +SRM plan-12 O4B 0.020 +SRM plan-13 CBB 0.020 +SRM plan-13 CCB 0.020 +SRM plan-13 O1B 0.020 +SRM plan-13 O2B 0.020 +SRM plan-14 C3B 0.020 +SRM plan-14 C4B 0.020 +SRM plan-14 CHC 0.020 +SRM plan-14 NB 0.020 +SRM plan-15 CDC 0.020 +SRM plan-15 CEC 0.020 +SRM plan-15 O3C 0.020 +SRM plan-15 O4C 0.020 +SRM plan-16 CBC 0.020 +SRM plan-16 CCC 0.020 +SRM plan-16 O1C 0.020 +SRM plan-16 O2C 0.020 +SRM plan-17 CBD 0.020 +SRM plan-17 CCD 0.020 +SRM plan-17 O1D 0.020 +SRM plan-17 O2D 0.020 +SRM plan-18 CDD 0.020 +SRM plan-18 CED 0.020 +SRM plan-18 O3D 0.020 +SRM plan-18 O4D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +SRM ring-1 NA NO +SRM ring-1 C1A NO +SRM ring-1 C2A NO +SRM ring-1 C3A NO +SRM ring-1 C4A NO +SRM ring-2 NB NO +SRM ring-2 C1B NO +SRM ring-2 C2B NO +SRM ring-2 C3B NO +SRM ring-2 C4B NO +SRM ring-3 NC YES +SRM ring-3 C1C YES +SRM ring-3 C2C YES +SRM ring-3 C3C YES +SRM ring-3 C4C YES +SRM ring-4 ND YES +SRM ring-4 C1D YES +SRM ring-4 C2D YES +SRM ring-4 C3D YES +SRM ring-4 C4D YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SRM acedrg 311 'dictionary generator' +SRM 'acedrg_database' 12 'data source' +SRM rdkit 2019.09.1 'Chemoinformatics tool' +SRM servalcat 0.4.93 'optimization tool' +SRM metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/SRX.cif b/s/SRX.cif new file mode 100644 index 000000000..aea412212 --- /dev/null +++ b/s/SRX.cif @@ -0,0 +1,609 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +SRX SRX . NON-POLYMER 73 39 . + +data_comp_SRX +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +SRX RU RU RU RU 1.00 19.605 10.821 11.974 +SRX S S S S3 0 15.201 1.599 17.134 +SRX CL CL CL CL -1 20.205 10.986 9.647 +SRX C1 C1 C CR6 0 15.742 3.089 16.346 +SRX N1 N1 N N32 0 15.481 0.360 16.158 +SRX O1 O1 O O 0 16.016 1.415 18.289 +SRX C2 C2 C CR16 0 16.817 3.063 15.470 +SRX N2 N2 N NH1 0 17.769 6.751 13.360 +SRX O2 O2 O O 0 13.786 1.684 17.296 +SRX C3 C3 C CR16 0 17.228 4.230 14.857 +SRX N3 N3 N NRD6 1 20.456 8.835 11.810 +SRX O3 O3 O O 0 16.650 7.826 15.020 +SRX C4 C4 C CR6 0 16.608 5.449 15.127 +SRX N4 N4 N NRD6 1 17.894 9.750 11.216 +SRX C5 C5 C CR16 0 15.526 5.447 16.005 +SRX C6 C6 C CR16 0 15.099 4.286 16.619 +SRX C7 C7 C C 0 16.995 6.766 14.488 +SRX C8 C8 C CH1 0 18.411 7.900 12.695 +SRX C9 C9 C CR6 0 19.812 7.701 12.103 +SRX C10 C10 C CR16 0 20.362 6.447 11.872 +SRX C11 C11 C CR16 0 21.683 8.712 11.273 +SRX C12 C12 C CR16 0 22.298 7.515 11.025 +SRX C13 C13 C CR16 0 21.626 6.361 11.328 +SRX C14 C14 C CR6 0 17.550 8.512 11.585 +SRX C15 C15 C CR16 0 17.170 10.312 10.232 +SRX C16 C16 C CR16 0 16.115 9.701 9.609 +SRX C17 C17 C CR16 0 15.777 8.431 9.992 +SRX C18 C18 C CR16 0 16.504 7.818 10.991 +SRX C19 C19 C CR6 0 20.900 12.600 12.251 +SRX C20 C20 C CR6 0 21.125 11.695 13.313 +SRX C21 C21 C CR6 0 20.040 11.226 14.090 +SRX C22 C22 C CR6 0 18.726 11.659 13.799 +SRX C23 C23 C CR6 0 18.499 12.569 12.738 +SRX C24 C24 C CR6 0 19.585 13.034 11.957 +SRX C25 C25 C CH3 0 17.072 13.054 12.475 +SRX C26 C26 C CH3 0 17.557 11.168 14.652 +SRX C27 C27 C CH3 0 20.301 10.264 15.249 +SRX C28 C28 C CH3 0 22.555 11.244 13.619 +SRX C29 C29 C CH3 0 22.093 13.100 11.436 +SRX C30 C30 C CH3 0 19.361 14.016 10.806 +SRX H1N1 H1N1 H H 0 15.224 -0.393 16.485 +SRX H2N1 H2N1 H H 0 15.257 0.510 15.341 +SRX H2 H2 H H 0 17.255 2.256 15.286 +SRX HN2 HN2 H H 0 17.823 6.000 12.924 +SRX H3 H3 H H 0 17.962 4.197 14.270 +SRX H5 H5 H H 0 15.076 6.251 16.197 +SRX H6 H6 H H 0 14.375 4.306 17.213 +SRX H8 H8 H H 0 18.505 8.587 13.394 +SRX H10 H10 H H 0 19.894 5.674 12.083 +SRX H11 H11 H H 0 22.153 9.501 11.068 +SRX H12 H12 H H 0 23.164 7.486 10.652 +SRX H13 H13 H H 0 22.022 5.520 11.166 +SRX H15 H15 H H 0 17.391 11.190 9.971 +SRX H16 H16 H H 0 15.636 10.144 8.927 +SRX H17 H17 H H 0 15.059 7.981 9.577 +SRX H18 H18 H H 0 16.288 6.955 11.262 +SRX H125 H125 H H 0 16.524 12.325 12.142 +SRX H225 H225 H H 0 17.048 13.768 11.830 +SRX H325 H325 H H 0 16.683 13.406 13.293 +SRX H126 H126 H H 0 17.600 10.208 14.764 +SRX H226 H226 H H 0 16.706 11.361 14.238 +SRX H326 H326 H H 0 17.585 11.597 15.525 +SRX H127 H127 H H 0 19.510 10.131 15.787 +SRX H227 H227 H H 0 20.982 10.627 15.840 +SRX H327 H327 H H 0 20.592 9.402 14.905 +SRX H128 H128 H H 0 22.578 10.593 14.333 +SRX H228 H228 H H 0 23.093 12.007 13.893 +SRX H328 H328 H H 0 22.953 10.833 12.834 +SRX H129 H129 H H 0 22.805 13.392 12.027 +SRX H229 H229 H H 0 21.857 13.857 10.886 +SRX H329 H329 H H 0 22.424 12.388 10.862 +SRX H130 H130 H H 0 18.448 13.999 10.495 +SRX H230 H230 H H 0 19.908 13.782 10.042 +SRX H330 H330 H H 0 19.583 14.917 11.097 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SRX S S(C[6a]C[6a]2)(NHH)(O)2 +SRX CL Cl +SRX C1 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +SRX N1 N(SC[6a]OO)(H)2 +SRX O1 O(SC[6a]NO) +SRX C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +SRX N2 N(CC[6a]2H)(CC[6a]O)(H) +SRX O2 O(SC[6a]NO) +SRX C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +SRX N3 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +SRX O3 O(CC[6a]N) +SRX C4 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +SRX N4 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +SRX C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +SRX C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +SRX C7 C(C[6a]C[6a]2)(NCH)(O) +SRX C8 C(C[6a]C[6a]N[6a])2(NCH)(H) +SRX C9 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[6a]HN){1|C<3>,2|H<1>} +SRX C10 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +SRX C11 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +SRX C12 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +SRX C13 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +SRX C14 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[6a]HN){1|C<3>,2|H<1>} +SRX C15 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +SRX C16 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +SRX C17 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +SRX C18 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +SRX C19 C[6a](C[6a]C[6a]C)2(CH3){1|C<3>,2|C<4>} +SRX C20 C[6a](C[6a]C[6a]C)2(CH3){1|C<3>,2|C<4>} +SRX C21 C[6a](C[6a]C[6a]C)2(CH3){1|C<3>,2|C<4>} +SRX C22 C[6a](C[6a]C[6a]C)2(CH3){1|C<3>,2|C<4>} +SRX C23 C[6a](C[6a]C[6a]C)2(CH3){1|C<3>,2|C<4>} +SRX C24 C[6a](C[6a]C[6a]C)2(CH3){1|C<3>,2|C<4>} +SRX C25 C(C[6a]C[6a]2)(H)3 +SRX C26 C(C[6a]C[6a]2)(H)3 +SRX C27 C(C[6a]C[6a]2)(H)3 +SRX C28 C(C[6a]C[6a]2)(H)3 +SRX C29 C(C[6a]C[6a]2)(H)3 +SRX C30 C(C[6a]C[6a]2)(H)3 +SRX H1N1 H(NHS) +SRX H2N1 H(NHS) +SRX H2 H(C[6a]C[6a]2) +SRX HN2 H(NCC) +SRX H3 H(C[6a]C[6a]2) +SRX H5 H(C[6a]C[6a]2) +SRX H6 H(C[6a]C[6a]2) +SRX H8 H(CC[6a]2N) +SRX H10 H(C[6a]C[6a]2) +SRX H11 H(C[6a]C[6a]N[6a]) +SRX H12 H(C[6a]C[6a]2) +SRX H13 H(C[6a]C[6a]2) +SRX H15 H(C[6a]C[6a]N[6a]) +SRX H16 H(C[6a]C[6a]2) +SRX H17 H(C[6a]C[6a]2) +SRX H18 H(C[6a]C[6a]2) +SRX H125 H(CC[6a]HH) +SRX H225 H(CC[6a]HH) +SRX H325 H(CC[6a]HH) +SRX H126 H(CC[6a]HH) +SRX H226 H(CC[6a]HH) +SRX H326 H(CC[6a]HH) +SRX H127 H(CC[6a]HH) +SRX H227 H(CC[6a]HH) +SRX H327 H(CC[6a]HH) +SRX H128 H(CC[6a]HH) +SRX H228 H(CC[6a]HH) +SRX H328 H(CC[6a]HH) +SRX H129 H(CC[6a]HH) +SRX H229 H(CC[6a]HH) +SRX H329 H(CC[6a]HH) +SRX H130 H(CC[6a]HH) +SRX H230 H(CC[6a]HH) +SRX H330 H(CC[6a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +SRX CL RU SINGLE n 2.4 0.02 2.4 0.02 +SRX N4 RU SINGLE n 2.1 0.03 2.1 0.03 +SRX RU N3 SINGLE n 2.1 0.03 2.1 0.03 +SRX RU C24 SINGLE n 2.21 0.02 2.21 0.02 +SRX RU C19 SINGLE n 2.21 0.03 2.21 0.03 +SRX RU C23 SINGLE n 2.19 0.02 2.19 0.02 +SRX RU C20 SINGLE n 2.2 0.02 2.2 0.02 +SRX RU C22 SINGLE n 2.19 0.02 2.19 0.02 +SRX RU C21 SINGLE n 2.19 0.02 2.19 0.02 +SRX C16 C17 DOUBLE y 1.373 0.0137 1.373 0.0137 +SRX C15 C16 SINGLE y 1.373 0.0197 1.373 0.0197 +SRX C17 C18 SINGLE y 1.381 0.0133 1.381 0.0133 +SRX N4 C15 DOUBLE y 1.342 0.0111 1.342 0.0111 +SRX C24 C30 SINGLE n 1.513 0.0108 1.513 0.0108 +SRX N4 C14 SINGLE y 1.333 0.0100 1.333 0.0100 +SRX C14 C18 DOUBLE y 1.385 0.0100 1.385 0.0100 +SRX C19 C29 SINGLE n 1.513 0.0108 1.513 0.0108 +SRX C11 C12 SINGLE y 1.373 0.0197 1.373 0.0197 +SRX N3 C11 DOUBLE y 1.342 0.0111 1.342 0.0111 +SRX C12 C13 DOUBLE y 1.373 0.0137 1.373 0.0137 +SRX C8 C14 SINGLE n 1.527 0.0100 1.527 0.0100 +SRX N3 C9 SINGLE y 1.333 0.0100 1.333 0.0100 +SRX C10 C13 SINGLE y 1.381 0.0133 1.381 0.0133 +SRX C19 C24 DOUBLE y 1.401 0.0100 1.401 0.0100 +SRX C23 C24 SINGLE y 1.401 0.0100 1.401 0.0100 +SRX C19 C20 SINGLE y 1.401 0.0100 1.401 0.0100 +SRX C9 C10 DOUBLE y 1.385 0.0100 1.385 0.0100 +SRX C8 C9 SINGLE n 1.527 0.0100 1.527 0.0100 +SRX C23 C25 SINGLE n 1.513 0.0108 1.513 0.0108 +SRX C22 C23 DOUBLE y 1.401 0.0100 1.401 0.0100 +SRX N2 C8 SINGLE n 1.465 0.0100 1.465 0.0100 +SRX C20 C28 SINGLE n 1.513 0.0108 1.513 0.0108 +SRX C20 C21 DOUBLE y 1.401 0.0100 1.401 0.0100 +SRX N2 C7 SINGLE n 1.344 0.0161 1.344 0.0161 +SRX C21 C22 SINGLE y 1.401 0.0100 1.401 0.0100 +SRX C22 C26 SINGLE n 1.513 0.0108 1.513 0.0108 +SRX C21 C27 SINGLE n 1.513 0.0108 1.513 0.0108 +SRX C4 C7 SINGLE n 1.501 0.0108 1.501 0.0108 +SRX O3 C7 DOUBLE n 1.230 0.0143 1.230 0.0143 +SRX C3 C4 DOUBLE y 1.389 0.0100 1.389 0.0100 +SRX C2 C3 SINGLE y 1.381 0.0100 1.381 0.0100 +SRX C4 C5 SINGLE y 1.389 0.0100 1.389 0.0100 +SRX C1 C2 DOUBLE y 1.387 0.0100 1.387 0.0100 +SRX C5 C6 DOUBLE y 1.381 0.0100 1.381 0.0100 +SRX C1 C6 SINGLE y 1.387 0.0100 1.387 0.0100 +SRX S C1 SINGLE n 1.767 0.0100 1.767 0.0100 +SRX S N1 SINGLE n 1.602 0.0108 1.602 0.0108 +SRX S O2 DOUBLE n 1.426 0.0100 1.426 0.0100 +SRX S O1 DOUBLE n 1.426 0.0100 1.426 0.0100 +SRX N1 H1N1 SINGLE n 1.018 0.0520 0.860 0.0200 +SRX N1 H2N1 SINGLE n 1.018 0.0520 0.860 0.0200 +SRX C2 H2 SINGLE n 1.085 0.0150 0.937 0.0168 +SRX N2 HN2 SINGLE n 1.013 0.0120 0.877 0.0200 +SRX C3 H3 SINGLE n 1.085 0.0150 0.942 0.0169 +SRX C5 H5 SINGLE n 1.085 0.0150 0.942 0.0169 +SRX C6 H6 SINGLE n 1.085 0.0150 0.937 0.0168 +SRX C8 H8 SINGLE n 1.092 0.0100 0.988 0.0111 +SRX C10 H10 SINGLE n 1.085 0.0150 0.931 0.0200 +SRX C11 H11 SINGLE n 1.085 0.0150 0.943 0.0157 +SRX C12 H12 SINGLE n 1.085 0.0150 0.943 0.0187 +SRX C13 H13 SINGLE n 1.085 0.0150 0.944 0.0160 +SRX C15 H15 SINGLE n 1.085 0.0150 0.943 0.0157 +SRX C16 H16 SINGLE n 1.085 0.0150 0.943 0.0187 +SRX C17 H17 SINGLE n 1.085 0.0150 0.944 0.0160 +SRX C18 H18 SINGLE n 1.085 0.0150 0.931 0.0200 +SRX C25 H125 SINGLE n 1.092 0.0100 0.972 0.0144 +SRX C25 H225 SINGLE n 1.092 0.0100 0.972 0.0144 +SRX C25 H325 SINGLE n 1.092 0.0100 0.972 0.0144 +SRX C26 H126 SINGLE n 1.092 0.0100 0.972 0.0144 +SRX C26 H226 SINGLE n 1.092 0.0100 0.972 0.0144 +SRX C26 H326 SINGLE n 1.092 0.0100 0.972 0.0144 +SRX C27 H127 SINGLE n 1.092 0.0100 0.972 0.0144 +SRX C27 H227 SINGLE n 1.092 0.0100 0.972 0.0144 +SRX C27 H327 SINGLE n 1.092 0.0100 0.972 0.0144 +SRX C28 H128 SINGLE n 1.092 0.0100 0.972 0.0144 +SRX C28 H228 SINGLE n 1.092 0.0100 0.972 0.0144 +SRX C28 H328 SINGLE n 1.092 0.0100 0.972 0.0144 +SRX C29 H129 SINGLE n 1.092 0.0100 0.972 0.0144 +SRX C29 H229 SINGLE n 1.092 0.0100 0.972 0.0144 +SRX C29 H329 SINGLE n 1.092 0.0100 0.972 0.0144 +SRX C30 H130 SINGLE n 1.092 0.0100 0.972 0.0144 +SRX C30 H230 SINGLE n 1.092 0.0100 0.972 0.0144 +SRX C30 H330 SINGLE n 1.092 0.0100 0.972 0.0144 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +SRX RU N4 C15 121.3990 5.0 +SRX RU N4 C14 121.3990 5.0 +SRX RU N3 C11 121.3990 5.0 +SRX RU N3 C9 121.3990 5.0 +SRX C1 S N1 108.409 1.50 +SRX C1 S O2 107.403 1.50 +SRX C1 S O1 107.403 1.50 +SRX N1 S O2 107.150 1.50 +SRX N1 S O1 107.150 1.50 +SRX O2 S O1 119.006 1.50 +SRX C2 C1 C6 120.535 1.50 +SRX C2 C1 S 119.732 1.50 +SRX C6 C1 S 119.732 1.50 +SRX S N1 H1N1 113.417 3.00 +SRX S N1 H2N1 113.417 3.00 +SRX H1N1 N1 H2N1 116.246 3.00 +SRX C3 C2 C1 119.458 1.50 +SRX C3 C2 H2 120.330 1.50 +SRX C1 C2 H2 120.213 1.50 +SRX C8 N2 C7 122.289 3.00 +SRX C8 N2 HN2 118.685 3.00 +SRX C7 N2 HN2 119.026 3.00 +SRX C4 C3 C2 120.731 1.50 +SRX C4 C3 H3 119.876 1.50 +SRX C2 C3 H3 119.392 1.50 +SRX C11 N3 C9 117.202 1.50 +SRX C7 C4 C3 120.457 3.00 +SRX C7 C4 C5 120.457 3.00 +SRX C3 C4 C5 119.086 1.50 +SRX C15 N4 C14 117.202 1.50 +SRX C4 C5 C6 120.731 1.50 +SRX C4 C5 H5 119.876 1.50 +SRX C6 C5 H5 119.392 1.50 +SRX C5 C6 C1 119.458 1.50 +SRX C5 C6 H6 120.330 1.50 +SRX C1 C6 H6 120.213 1.50 +SRX N2 C7 C4 116.563 1.82 +SRX N2 C7 O3 122.571 1.50 +SRX C4 C7 O3 120.866 1.50 +SRX C14 C8 C9 112.361 3.00 +SRX C14 C8 N2 112.368 3.00 +SRX C14 C8 H8 108.068 1.50 +SRX C9 C8 N2 112.368 3.00 +SRX C9 C8 H8 108.068 1.50 +SRX N2 C8 H8 106.735 1.50 +SRX N3 C9 C10 123.081 1.50 +SRX N3 C9 C8 115.832 1.79 +SRX C10 C9 C8 121.086 1.84 +SRX C13 C10 C9 118.551 1.50 +SRX C13 C10 H10 120.698 1.50 +SRX C9 C10 H10 120.751 1.50 +SRX C12 C11 N3 123.648 1.50 +SRX C12 C11 H11 118.445 1.50 +SRX N3 C11 H11 117.907 1.50 +SRX C11 C12 C13 118.450 1.50 +SRX C11 C12 H12 120.708 1.50 +SRX C13 C12 H12 120.843 1.50 +SRX C12 C13 C10 119.068 1.50 +SRX C12 C13 H13 120.482 1.50 +SRX C10 C13 H13 120.451 1.50 +SRX N4 C14 C18 123.081 1.50 +SRX N4 C14 C8 115.832 1.79 +SRX C18 C14 C8 121.086 1.84 +SRX C16 C15 N4 123.648 1.50 +SRX C16 C15 H15 118.445 1.50 +SRX N4 C15 H15 117.907 1.50 +SRX C17 C16 C15 118.450 1.50 +SRX C17 C16 H16 120.843 1.50 +SRX C15 C16 H16 120.708 1.50 +SRX C16 C17 C18 119.068 1.50 +SRX C16 C17 H17 120.482 1.50 +SRX C18 C17 H17 120.451 1.50 +SRX C17 C18 C14 118.551 1.50 +SRX C17 C18 H18 120.698 1.50 +SRX C14 C18 H18 120.751 1.50 +SRX C29 C19 C24 120.000 1.50 +SRX C29 C19 C20 120.000 1.50 +SRX C24 C19 C20 120.000 1.50 +SRX C19 C20 C28 120.000 1.50 +SRX C19 C20 C21 120.000 1.50 +SRX C28 C20 C21 120.000 1.50 +SRX C20 C21 C22 120.000 1.50 +SRX C20 C21 C27 120.000 1.50 +SRX C22 C21 C27 120.000 1.50 +SRX C23 C22 C21 120.000 1.50 +SRX C23 C22 C26 120.000 1.50 +SRX C21 C22 C26 120.000 1.50 +SRX C24 C23 C25 120.000 1.50 +SRX C24 C23 C22 120.000 1.50 +SRX C25 C23 C22 120.000 1.50 +SRX C30 C24 C19 120.000 1.50 +SRX C30 C24 C23 120.000 1.50 +SRX C19 C24 C23 120.000 1.50 +SRX C23 C25 H125 109.690 1.50 +SRX C23 C25 H225 109.690 1.50 +SRX C23 C25 H325 109.690 1.50 +SRX H125 C25 H225 109.334 1.91 +SRX H125 C25 H325 109.334 1.91 +SRX H225 C25 H325 109.334 1.91 +SRX C22 C26 H126 109.690 1.50 +SRX C22 C26 H226 109.690 1.50 +SRX C22 C26 H326 109.690 1.50 +SRX H126 C26 H226 109.334 1.91 +SRX H126 C26 H326 109.334 1.91 +SRX H226 C26 H326 109.334 1.91 +SRX C21 C27 H127 109.690 1.50 +SRX C21 C27 H227 109.690 1.50 +SRX C21 C27 H327 109.690 1.50 +SRX H127 C27 H227 109.334 1.91 +SRX H127 C27 H327 109.334 1.91 +SRX H227 C27 H327 109.334 1.91 +SRX C20 C28 H128 109.690 1.50 +SRX C20 C28 H228 109.690 1.50 +SRX C20 C28 H328 109.690 1.50 +SRX H128 C28 H228 109.334 1.91 +SRX H128 C28 H328 109.334 1.91 +SRX H228 C28 H328 109.334 1.91 +SRX C19 C29 H129 109.690 1.50 +SRX C19 C29 H229 109.690 1.50 +SRX C19 C29 H329 109.690 1.50 +SRX H129 C29 H229 109.334 1.91 +SRX H129 C29 H329 109.334 1.91 +SRX H229 C29 H329 109.334 1.91 +SRX C24 C30 H130 109.690 1.50 +SRX C24 C30 H230 109.690 1.50 +SRX C24 C30 H330 109.690 1.50 +SRX H130 C30 H230 109.334 1.91 +SRX H130 C30 H330 109.334 1.91 +SRX H230 C30 H330 109.334 1.91 +SRX CL RU N4 85.59 1.99 +SRX CL RU N3 85.6 1.9 +SRX CL RU C19 91.99 4.64 +SRX CL RU C20 111.53 13.89 +SRX CL RU C21 145.67 16.2 +SRX CL RU C22 156.5 9.75 +SRX CL RU C23 127.04 16.25 +SRX CL RU C24 98.4 9.64 +SRX N4 RU N3 78.7 3.86 +SRX N4 RU C19 149.24 16.01 +SRX N4 RU C20 158.11 11.05 +SRX N4 RU C21 127.52 16.02 +SRX N4 RU C22 100.23 8.94 +SRX N4 RU C23 95.61 5.35 +SRX N4 RU C24 115.57 13.8 +SRX N3 RU C19 130.9 16.18 +SRX N3 RU C20 102.4 9.86 +SRX N3 RU C21 94.7 4.16 +SRX N3 RU C22 112.49 13.26 +SRX N3 RU C23 146.21 16.52 +SRX N3 RU C24 159.21 9.34 +SRX C19 RU C20 37.27 0.55 +SRX C19 RU C21 67.63 0.69 +SRX C19 RU C22 80.14 0.8 +SRX C19 RU C23 67.38 0.72 +SRX C19 RU C24 37.35 0.58 +SRX C20 RU C21 37.58 0.55 +SRX C20 RU C22 67.78 0.69 +SRX C20 RU C23 79.69 0.87 +SRX C20 RU C24 67.29 0.75 +SRX C21 RU C22 37.61 0.49 +SRX C21 RU C23 67.68 0.7 +SRX C21 RU C24 79.92 0.87 +SRX C22 RU C23 37.68 0.5 +SRX C22 RU C24 67.77 0.69 +SRX C23 RU C24 37.31 0.58 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +SRX sp2_sp3_1 C2 C1 S N1 30.000 20.0 6 +SRX sp3_sp3_1 H1N1 N1 S O2 -60.000 10.0 3 +SRX const_0 C7 C4 C5 C6 180.000 0.0 1 +SRX sp2_sp2_1 C3 C4 C7 N2 180.000 5.0 2 +SRX const_1 C8 C14 N4 C15 180.000 0.0 1 +SRX const_2 C16 C15 N4 C14 0.000 0.0 1 +SRX const_3 C4 C5 C6 C1 0.000 0.0 1 +SRX sp2_sp3_2 N3 C9 C8 N2 -90.000 20.0 6 +SRX sp2_sp3_3 N4 C14 C8 N2 150.000 20.0 6 +SRX const_4 C13 C10 C9 C8 180.000 0.0 1 +SRX const_5 C9 C10 C13 C12 0.000 0.0 1 +SRX const_6 N3 C11 C12 C13 0.000 0.0 1 +SRX const_7 C11 C12 C13 C10 0.000 0.0 1 +SRX const_8 C8 C14 C18 C17 180.000 0.0 1 +SRX const_9 N4 C15 C16 C17 0.000 0.0 1 +SRX const_10 C15 C16 C17 C18 0.000 0.0 1 +SRX const_11 C16 C17 C18 C14 0.000 0.0 1 +SRX const_12 C29 C19 C20 C28 0.000 0.0 1 +SRX const_13 C29 C19 C24 C30 0.000 0.0 1 +SRX sp2_sp3_4 C24 C19 C29 H129 150.000 20.0 6 +SRX const_14 C28 C20 C21 C27 0.000 0.0 1 +SRX sp2_sp3_5 C19 C20 C28 H128 150.000 20.0 6 +SRX const_15 C27 C21 C22 C26 0.000 0.0 1 +SRX sp2_sp3_6 C20 C21 C27 H127 150.000 20.0 6 +SRX const_16 S C1 C6 C5 180.000 0.0 1 +SRX const_17 S C1 C2 C3 180.000 0.0 1 +SRX const_18 C26 C22 C23 C25 0.000 0.0 1 +SRX sp2_sp3_7 C23 C22 C26 H126 150.000 20.0 6 +SRX const_19 C25 C23 C24 C30 0.000 0.0 1 +SRX sp2_sp3_8 C24 C23 C25 H125 150.000 20.0 6 +SRX sp2_sp3_9 C19 C24 C30 H130 150.000 20.0 6 +SRX const_20 C1 C2 C3 C4 0.000 0.0 1 +SRX sp2_sp2_2 O3 C7 N2 C8 0.000 5.0 2 +SRX sp2_sp3_10 C7 N2 C8 C14 120.000 20.0 6 +SRX const_21 C2 C3 C4 C7 180.000 0.0 1 +SRX const_22 C8 C9 N3 C11 180.000 0.0 1 +SRX const_23 C12 C11 N3 C9 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +SRX chir_1 S O2 O1 N1 both +SRX chir_2 C8 N2 C14 C9 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +SRX plan-7 RU 0.060 +SRX plan-7 N4 0.060 +SRX plan-7 C15 0.060 +SRX plan-7 C14 0.060 +SRX plan-8 RU 0.060 +SRX plan-8 N3 0.060 +SRX plan-8 C11 0.060 +SRX plan-8 C9 0.060 +SRX plan-1 C1 0.020 +SRX plan-1 C2 0.020 +SRX plan-1 C3 0.020 +SRX plan-1 C4 0.020 +SRX plan-1 C5 0.020 +SRX plan-1 C6 0.020 +SRX plan-1 C7 0.020 +SRX plan-1 H2 0.020 +SRX plan-1 H3 0.020 +SRX plan-1 H5 0.020 +SRX plan-1 H6 0.020 +SRX plan-1 S 0.020 +SRX plan-2 C14 0.020 +SRX plan-2 C15 0.020 +SRX plan-2 C16 0.020 +SRX plan-2 C17 0.020 +SRX plan-2 C18 0.020 +SRX plan-2 C8 0.020 +SRX plan-2 H15 0.020 +SRX plan-2 H16 0.020 +SRX plan-2 H17 0.020 +SRX plan-2 H18 0.020 +SRX plan-2 N4 0.020 +SRX plan-3 C10 0.020 +SRX plan-3 C11 0.020 +SRX plan-3 C12 0.020 +SRX plan-3 C13 0.020 +SRX plan-3 C8 0.020 +SRX plan-3 C9 0.020 +SRX plan-3 H10 0.020 +SRX plan-3 H11 0.020 +SRX plan-3 H12 0.020 +SRX plan-3 H13 0.020 +SRX plan-3 N3 0.020 +SRX plan-4 C19 0.020 +SRX plan-4 C20 0.020 +SRX plan-4 C21 0.020 +SRX plan-4 C22 0.020 +SRX plan-4 C23 0.020 +SRX plan-4 C24 0.020 +SRX plan-4 C25 0.020 +SRX plan-4 C26 0.020 +SRX plan-4 C27 0.020 +SRX plan-4 C28 0.020 +SRX plan-4 C29 0.020 +SRX plan-4 C30 0.020 +SRX plan-5 C7 0.020 +SRX plan-5 C8 0.020 +SRX plan-5 HN2 0.020 +SRX plan-5 N2 0.020 +SRX plan-6 C4 0.020 +SRX plan-6 C7 0.020 +SRX plan-6 N2 0.020 +SRX plan-6 O3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +SRX ring-1 C1 YES +SRX ring-1 C2 YES +SRX ring-1 C3 YES +SRX ring-1 C4 YES +SRX ring-1 C5 YES +SRX ring-1 C6 YES +SRX ring-2 N4 YES +SRX ring-2 C14 YES +SRX ring-2 C15 YES +SRX ring-2 C16 YES +SRX ring-2 C17 YES +SRX ring-2 C18 YES +SRX ring-3 N3 YES +SRX ring-3 C9 YES +SRX ring-3 C10 YES +SRX ring-3 C11 YES +SRX ring-3 C12 YES +SRX ring-3 C13 YES +SRX ring-4 C19 YES +SRX ring-4 C20 YES +SRX ring-4 C21 YES +SRX ring-4 C22 YES +SRX ring-4 C23 YES +SRX ring-4 C24 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SRX acedrg 311 'dictionary generator' +SRX 'acedrg_database' 12 'data source' +SRX rdkit 2019.09.1 'Chemoinformatics tool' +SRX servalcat 0.4.93 'optimization tool' +SRX metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/SVA.cif b/s/SVA.cif index a949dea52..694ebfa5b 100644 --- a/s/SVA.cif +++ b/s/SVA.cif @@ -7,37 +7,38 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -SVA SVA 'SERINE VANADATE ' peptide 18 12 . +SVA SVA "SERINE VANADATE" peptide 18 11 . data_comp_SVA loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SVA N N NT3 1.000 0.031 0.213 0.071 -SVA H H H 0.000 0.671 0.077 -0.568 -SVA H2 H H 0.000 -0.523 0.888 -0.199 -SVA H3 H H 0.000 0.438 0.457 0.853 -SVA CA C CH1 0.000 -0.735 -1.030 0.294 -SVA HA H H 0.000 -0.794 -1.199 1.267 -SVA CB C CH2 0.000 -2.156 -0.912 -0.273 -SVA HB2 H H 0.000 -2.619 -1.781 -0.175 -SVA HB3 H H 0.000 -2.100 -0.673 -1.231 -SVA OG O O2 0.000 -2.861 0.109 0.449 -SVA V V V 0.000 -4.612 0.279 -0.120 -SVA O1 O O -1.000 -6.361 0.486 -0.650 -SVA O2 O O -1.000 -4.829 1.679 1.055 -SVA O3 O O -1.000 -4.088 0.624 -1.851 -SVA O4 O OH1 0.000 -5.021 -1.431 0.425 -SVA HO4 H H 0.000 -5.822 -1.658 0.529 -SVA C C C 0.000 -0.038 -2.200 -0.362 -SVA O O O 0.000 0.480 -2.074 -1.494 -SVA OXT O OC -1.000 0.021 -3.300 0.231 +SVA V V V V 8.00 74.370 39.216 43.260 +SVA N N N NT3 1 77.030 37.311 41.307 +SVA CA CA C CH1 0 77.020 38.523 40.436 +SVA CB CB C CH2 0 76.261 39.671 41.100 +SVA OG OG O OC -1 74.904 39.303 41.319 +SVA C C C C 0 78.455 38.931 40.076 +SVA O O O O 0 78.686 39.206 38.878 +SVA O1 O1 O O -1 74.649 40.809 43.542 +SVA O2 O2 O O -1 72.901 38.767 42.684 +SVA O3 O3 O O -1 75.446 38.039 43.652 +SVA O4 O4 O O -1 73.524 39.048 45.065 +SVA OXT OXT O OC -1 79.299 38.964 41.004 +SVA H H H H 0 77.466 36.644 40.883 +SVA H2 H2 H H 0 76.190 37.030 41.482 +SVA H3 H3 H H 0 77.456 37.476 42.085 +SVA HA HA H H 0 76.543 38.297 39.600 +SVA HB2 HB2 H H 0 76.293 40.462 40.525 +SVA HB3 HB3 H H 0 76.680 39.890 41.956 +SVA HO4 HO4 H H 0 72.747 39.430 45.057 loop_ _chem_comp_tree.comp_id @@ -65,33 +66,57 @@ SVA C CA . END SVA O C . . SVA OXT C . . +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SVA N N(CCCH)(H)3 +SVA CA C(CHHO)(NH3)(COO)(H) +SVA CB C(CCHN)(H)2(O) +SVA OG O(CCHH) +SVA C C(CCHN)(O)2 +SVA O O(CCO) +SVA O1 O +SVA O2 O +SVA O3 O +SVA O4 O(H) +SVA OXT O(CCO) +SVA H H(NCHH) +SVA H2 H(NCHH) +SVA H3 H(NCHH) +SVA HA H(CCCN) +SVA HB2 H(CCHO) +SVA HB3 H(CCHO) +SVA HO4 H(O) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SVA CA N single 1.469 0.020 1.469 0.020 -SVA CB CA single 1.530 0.020 1.530 0.020 -SVA C CA single 1.507 0.020 1.507 0.020 -SVA HA CA single 1.089 0.010 0.989 0.005 -SVA OG CB single 1.429 0.020 1.429 0.020 -SVA HB2 CB single 1.089 0.010 0.989 0.005 -SVA HB3 CB single 1.089 0.010 0.989 0.005 -SVA V OG single 1.840 0.020 1.840 0.020 -SVA O C deloc 1.251 0.020 1.251 0.020 -SVA OXT C deloc 1.251 0.020 1.251 0.020 -SVA O1 V single 1.840 0.020 1.840 0.020 -SVA O2 V single 1.840 0.020 1.840 0.020 -SVA O3 V single 1.840 0.020 1.840 0.020 -SVA O4 V single 1.840 0.020 1.840 0.020 -SVA H N single 1.036 0.016 0.914 0.007 -SVA H2 N single 1.036 0.016 0.914 0.007 -SVA H3 N single 1.036 0.016 0.914 0.007 -SVA HO4 O4 single 0.970 0.012 0.839 0.014 +SVA OG V SINGLE n 2.0 0.04 2.0 0.04 +SVA V O1 SINGLE n 1.64 0.03 1.64 0.03 +SVA V O2 SINGLE n 1.64 0.03 1.64 0.03 +SVA V O3 SINGLE n 1.64 0.03 1.64 0.03 +SVA V O4 SINGLE n 2.0 0.04 2.0 0.04 +SVA N CA SINGLE n 1.489 0.0100 1.489 0.0100 +SVA CA CB SINGLE n 1.520 0.0170 1.520 0.0170 +SVA CA C SINGLE n 1.532 0.0104 1.532 0.0104 +SVA CB OG SINGLE n 1.421 0.0200 1.421 0.0200 +SVA C O DOUBLE n 1.251 0.0183 1.251 0.0183 +SVA C OXT SINGLE n 1.251 0.0183 1.251 0.0183 +SVA N H SINGLE n 1.018 0.0520 0.902 0.0102 +SVA N H2 SINGLE n 1.018 0.0520 0.902 0.0102 +SVA N H3 SINGLE n 1.018 0.0520 0.902 0.0102 +SVA CA HA SINGLE n 1.092 0.0100 0.988 0.0200 +SVA CB HB2 SINGLE n 1.092 0.0100 0.978 0.0200 +SVA CB HB3 SINGLE n 1.092 0.0100 0.978 0.0200 +SVA O4 HO4 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -100,39 +125,39 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SVA H N H2 109.643 3.000 -SVA H N H3 109.643 3.000 -SVA H N CA 109.643 3.000 -SVA H2 N CA 109.643 3.000 -SVA H3 N CA 109.643 3.000 -SVA H2 N H3 109.643 3.000 -SVA N CA HA 109.485 3.000 -SVA N CA CB 109.456 3.000 -SVA N CA C 109.463 3.000 -SVA HA CA CB 109.461 3.000 -SVA HA CA C 109.478 3.000 -SVA CB CA C 109.484 3.000 -SVA CA CB HB2 109.476 3.000 -SVA CA CB HB3 109.439 3.000 -SVA CA CB OG 109.453 3.000 -SVA HB2 CB HB3 109.463 3.000 -SVA HB2 CB OG 109.520 3.000 -SVA HB3 CB OG 109.476 3.000 -SVA CB OG V 106.757 3.000 -SVA OG V O1 179.960 3.000 -SVA OG V O2 89.996 3.000 -SVA OG V O3 90.020 3.000 -SVA OG V O4 90.022 3.000 -SVA O1 V O2 89.986 3.000 -SVA O1 V O3 90.008 3.000 -SVA O2 V O3 120.002 3.000 -SVA O1 V O4 89.968 3.000 -SVA O2 V O4 119.984 3.000 -SVA O3 V O4 120.014 3.000 -SVA V O4 HO4 120.000 3.000 -SVA CA C O 119.974 3.000 -SVA CA C OXT 119.987 3.000 -SVA O C OXT 120.039 3.000 +SVA V OG CB 109.47 5.0 +SVA V O4 HO4 109.47 5.0 +SVA CA N H 109.696 3.00 +SVA CA N H2 109.696 3.00 +SVA CA N H3 109.696 3.00 +SVA H N H2 109.032 3.00 +SVA H N H3 109.032 3.00 +SVA H2 N H3 109.032 3.00 +SVA N CA CB 109.967 1.50 +SVA N CA C 109.839 1.50 +SVA N CA HA 108.129 1.50 +SVA CB CA C 111.071 3.00 +SVA CB CA HA 107.420 2.44 +SVA C CA HA 108.235 1.50 +SVA CA CB OG 110.075 3.00 +SVA CA CB HB2 109.578 1.50 +SVA CA CB HB3 109.578 1.50 +SVA OG CB HB2 109.206 3.00 +SVA OG CB HB3 109.206 3.00 +SVA HB2 CB HB3 108.532 3.00 +SVA CA C O 117.199 1.50 +SVA CA C OXT 117.189 1.50 +SVA O C OXT 125.593 1.50 +SVA OG V O1 90.48 6.02 +SVA OG V O2 90.48 6.02 +SVA OG V O3 90.48 6.02 +SVA OG V O4 165.06 6.07 +SVA O1 V O2 119.94 9.23 +SVA O1 V O3 119.94 9.23 +SVA O1 V O4 90.48 6.02 +SVA O2 V O3 119.94 9.23 +SVA O2 V O4 90.48 6.02 +SVA O3 V O4 90.48 6.02 loop_ _chem_comp_tor.comp_id @@ -144,11 +169,9 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -SVA sp3_sp3_1 C CA N H 180.000 10.0 3 -SVA var_2 N CA CB OG -65.043 20.000 3 -SVA var_3 CA CB OG V -179.972 20.000 3 -SVA var_4 CB OG V O4 60.046 20.000 3 -SVA var_5 OG V O4 HO4 180.000 20.000 3 +SVA chi1 N CA CB OG -60.000 10.0 3 +SVA sp3_sp3_1 CB CA N H 180.000 10.0 3 +SVA sp2_sp3_1 O C CA N 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -158,27 +181,25 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -SVA chir_01 CA N CB C negativ . . . . . -SVA chir_02 V OG O1 O2 cross3 O4 O3 . . . +SVA chir_1 CA N C CB positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -SVA plan-2 C 0.020 -SVA plan-2 CA 0.020 -SVA plan-2 O 0.020 -SVA plan-2 OXT 0.020 +SVA plan-1 C 0.020 +SVA plan-1 CA 0.020 +SVA plan-1 O 0.020 +SVA plan-1 OXT 0.020 loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -SVA servalcat 0.3.9 'optimization tool' +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SVA acedrg 311 'dictionary generator' +SVA 'acedrg_database' 12 'data source' +SVA rdkit 2019.09.1 'Chemoinformatics tool' +SVA servalcat 0.4.93 'optimization tool' +SVA metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/SVP.cif b/s/SVP.cif new file mode 100644 index 000000000..8fa27505d --- /dev/null +++ b/s/SVP.cif @@ -0,0 +1,606 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +SVP SVP . NON-POLYMER 83 37 . + +data_comp_SVP +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +SVP PD PD PD PD 5.00 -2.224 -1.242 -0.437 +SVP C01 C01 C CH1 0 5.935 -0.184 1.086 +SVP C02 C02 C CH2 0 4.610 0.038 1.821 +SVP C03 C03 C CH2 0 3.359 -0.585 1.187 +SVP C04 C04 C CH2 0 2.062 -0.491 2.012 +SVP C05 C05 C CH2 0 1.275 0.819 1.944 +SVP C06 C06 C C 0 -0.088 0.721 2.599 +SVP O07 O07 O O 0 -0.178 0.646 3.835 +SVP N08 N08 N NH1 0 -1.179 0.731 1.809 +SVP C09 C09 C CH2 0 -2.556 0.521 2.275 +SVP C10 C10 C CH2 0 -3.640 0.968 1.320 +SVP P11 P11 P P1 -2 -4.275 -0.267 0.059 +SVP CL CL CL CL -1 -3.076 -3.120 -1.619 +SVP C23 C23 C CT 0 -5.550 -1.443 0.903 +SVP C24 C24 C CH3 0 -6.389 -2.217 -0.139 +SVP C25 C25 C CH3 0 -4.761 -2.482 1.731 +SVP C26 C26 C CH3 0 -6.534 -0.700 1.837 +SVP C27 C27 C CT 0 -4.736 0.685 -1.549 +SVP C28 C28 C CH3 0 -3.655 1.706 -1.979 +SVP C29 C29 C CH3 0 -6.055 1.436 -1.269 +SVP C30 C30 C CH3 0 -4.940 -0.267 -2.751 +SVP C31 C31 C CH1 0 6.360 0.781 -0.065 +SVP N32 N32 N NH1 0 5.838 0.718 -1.413 +SVP C33 C33 C CR5 0 6.773 1.140 -2.292 +SVP O34 O34 O O 0 6.586 1.447 -3.478 +SVP N35 N35 N NH1 0 7.950 1.161 -1.631 +SVP C36 C36 C CH1 0 7.830 0.431 -0.388 +SVP C37 C37 C CH2 0 8.519 0.764 0.936 +SVP S38 S38 S S2 0 7.396 0.048 2.163 +SVP C1 C1 C C2 -1 -1.091 -3.052 0.296 +SVP C2 C2 C C1 0 -0.213 -2.732 -0.601 +SVP C3 C3 C C -1 -0.260 -1.357 -0.905 +SVP C4 C4 C CR6 0 0.576 -0.492 -1.699 +SVP C5 C5 C CR16 0 0.212 0.842 -1.801 +SVP C6 C6 C CR16 0 1.728 -0.919 -2.346 +SVP C8 C8 C CR16 0 0.976 1.725 -2.538 +SVP C9 C9 C CR16 0 2.111 1.291 -3.178 +SVP C11 C11 C CR16 0 2.485 -0.028 -3.084 +SVP H1 H1 H H 0 5.950 -1.123 0.739 +SVP H2 H2 H H 0 4.460 1.004 1.907 +SVP H3 H3 H H 0 4.705 -0.320 2.729 +SVP H4 H4 H H 0 3.536 -1.536 1.012 +SVP H5 H5 H H 0 3.204 -0.163 0.314 +SVP H6 H6 H H 0 2.280 -0.670 2.954 +SVP H7 H7 H H 0 1.471 -1.219 1.719 +SVP H8 H8 H H 0 1.169 1.081 1.005 +SVP H9 H9 H H 0 1.791 1.522 2.392 +SVP H10 H10 H H 0 -1.072 0.877 0.951 +SVP H11 H11 H H 0 -2.674 1.007 3.127 +SVP H12 H12 H H 0 -2.672 -0.439 2.468 +SVP H13 H13 H H 0 -3.307 1.747 0.838 +SVP H14 H14 H H 0 -4.406 1.276 1.845 +SVP H15 H15 H H 0 -7.002 -2.838 0.300 +SVP H16 H16 H H 0 -5.799 -2.719 -0.732 +SVP H17 H17 H H 0 -6.906 -1.585 -0.674 +SVP H18 H18 H H 0 -5.364 -3.154 2.105 +SVP H19 H19 H H 0 -4.296 -2.037 2.462 +SVP H20 H20 H H 0 -4.104 -2.923 1.161 +SVP H21 H21 H H 0 -6.992 0.001 1.335 +SVP H22 H22 H H 0 -6.051 -0.292 2.580 +SVP H23 H23 H H 0 -7.200 -1.319 2.197 +SVP H24 H24 H H 0 -2.797 1.251 -2.062 +SVP H25 H25 H H 0 -3.573 2.417 -1.318 +SVP H26 H26 H H 0 -3.886 2.107 -2.840 +SVP H27 H27 H H 0 -6.352 1.921 -2.064 +SVP H28 H28 H H 0 -5.922 2.069 -0.539 +SVP H29 H29 H H 0 -6.745 0.795 -1.010 +SVP H30 H30 H H 0 -5.156 0.241 -3.558 +SVP H31 H31 H H 0 -5.666 -0.889 -2.574 +SVP H32 H32 H H 0 -4.122 -0.775 -2.907 +SVP H33 H33 H H 0 6.288 1.717 0.250 +SVP H34 H34 H H 0 5.050 0.452 -1.640 +SVP H35 H35 H H 0 8.659 1.557 -1.923 +SVP H36 H36 H H 0 7.925 -0.536 -0.577 +SVP H37 H37 H H 0 8.613 1.742 1.060 +SVP H38 H38 H H 0 9.414 0.343 0.985 +SVP H39 H39 H H 0 -1.478 -3.913 0.240 +SVP H40 H40 H H 0 -1.143 -2.568 1.109 +SVP H41 H41 H H 0 0.388 -3.340 -1.007 +SVP H42 H42 H H 0 -0.562 1.149 -1.363 +SVP H43 H43 H H 0 1.995 -1.820 -2.288 +SVP H44 H44 H H 0 0.716 2.632 -2.602 +SVP H45 H45 H H 0 2.631 1.896 -3.683 +SVP H46 H46 H H 0 3.266 -0.328 -3.523 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SVP C01 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +SVP C02 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +SVP C03 C(CC[5]HH)(CCHH)(H)2 +SVP C04 C(CCHH)2(H)2 +SVP C05 C(CCHH)(CNO)(H)2 +SVP C06 C(CCHH)(NCH)(O) +SVP O07 O(CCN) +SVP N08 N(CCHH)(CCO)(H) +SVP C09 C(CHHP)(NCH)(H)2 +SVP C10 C(CHHN)(PCC)(H)2 +SVP P11 P(CCHH)(CC3)2 +SVP CL Cl +SVP C23 C(CH3)3(PCC) +SVP C24 C(CCCP)(H)3 +SVP C25 C(CCCP)(H)3 +SVP C26 C(CCCP)(H)3 +SVP C27 C(CH3)3(PCC) +SVP C28 C(CCCP)(H)3 +SVP C29 C(CCCP)(H)3 +SVP C30 C(CCCP)(H)3 +SVP C31 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +SVP N32 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +SVP C33 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +SVP O34 O(C[5]N[5]2) +SVP N35 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +SVP C36 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +SVP C37 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +SVP S38 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +SVP C1 C(CCH)(H)2 +SVP C2 C(CC[6a])(CHH)(H) +SVP C3 C(C[6a]C[6a]2)(CCH) +SVP C4 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +SVP C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +SVP C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +SVP C8 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +SVP C9 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +SVP C11 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +SVP H1 H(C[5]C[5,5]S[5]C) +SVP H2 H(CC[5]CH) +SVP H3 H(CC[5]CH) +SVP H4 H(CCCH) +SVP H5 H(CCCH) +SVP H6 H(CCCH) +SVP H7 H(CCCH) +SVP H8 H(CCCH) +SVP H9 H(CCCH) +SVP H10 H(NCC) +SVP H11 H(CCHN) +SVP H12 H(CCHN) +SVP H13 H(CCHP) +SVP H14 H(CCHP) +SVP H15 H(CCHH) +SVP H16 H(CCHH) +SVP H17 H(CCHH) +SVP H18 H(CCHH) +SVP H19 H(CCHH) +SVP H20 H(CCHH) +SVP H21 H(CCHH) +SVP H22 H(CCHH) +SVP H23 H(CCHH) +SVP H24 H(CCHH) +SVP H25 H(CCHH) +SVP H26 H(CCHH) +SVP H27 H(CCHH) +SVP H28 H(CCHH) +SVP H29 H(CCHH) +SVP H30 H(CCHH) +SVP H31 H(CCHH) +SVP H32 H(CCHH) +SVP H33 H(C[5,5]C[5,5]C[5]N[5]) +SVP H34 H(N[5]C[5,5]C[5]) +SVP H35 H(N[5]C[5,5]C[5]) +SVP H36 H(C[5,5]C[5,5]C[5]N[5]) +SVP H37 H(C[5]C[5,5]S[5]H) +SVP H38 H(C[5]C[5,5]S[5]H) +SVP H39 H(CCH) +SVP H40 H(CCH) +SVP H41 H(CCC) +SVP H42 H(C[6a]C[6a]2) +SVP H43 H(C[6a]C[6a]2) +SVP H44 H(C[6a]C[6a]2) +SVP H45 H(C[6a]C[6a]2) +SVP H46 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +SVP P11 PD SINGLE n 2.29 0.04 2.29 0.04 +SVP PD CL SINGLE n 2.36 0.03 2.36 0.03 +SVP PD C1 SINGLE n 2.150 0.04 2.150 0.04 +SVP PD C3 SINGLE n 2.01 0.03 2.01 0.03 +SVP N35 C36 SINGLE n 1.447 0.0100 1.447 0.0100 +SVP C33 N35 SINGLE n 1.346 0.0100 1.346 0.0100 +SVP C36 C37 SINGLE n 1.529 0.0100 1.529 0.0100 +SVP C37 S38 SINGLE n 1.787 0.0200 1.787 0.0200 +SVP C33 O34 DOUBLE n 1.240 0.0100 1.240 0.0100 +SVP C31 C36 SINGLE n 1.547 0.0194 1.547 0.0194 +SVP N32 C33 SINGLE n 1.346 0.0100 1.346 0.0100 +SVP C01 S38 SINGLE n 1.818 0.0148 1.818 0.0148 +SVP C31 N32 SINGLE n 1.446 0.0100 1.446 0.0100 +SVP C01 C31 SINGLE n 1.556 0.0200 1.556 0.0200 +SVP C01 C02 SINGLE n 1.519 0.0178 1.519 0.0178 +SVP C02 C03 SINGLE n 1.530 0.0100 1.530 0.0100 +SVP C03 C04 SINGLE n 1.521 0.0200 1.521 0.0200 +SVP C04 C05 SINGLE n 1.517 0.0200 1.517 0.0200 +SVP C05 C06 SINGLE n 1.510 0.0100 1.510 0.0100 +SVP C27 C29 SINGLE n 1.534 0.0112 1.534 0.0112 +SVP C27 C28 SINGLE n 1.534 0.0112 1.534 0.0112 +SVP C06 N08 SINGLE n 1.338 0.0100 1.338 0.0100 +SVP C06 O07 DOUBLE n 1.234 0.0183 1.234 0.0183 +SVP N08 C09 SINGLE n 1.456 0.0151 1.456 0.0151 +SVP C09 C10 SINGLE n 1.507 0.0124 1.507 0.0124 +SVP C10 P11 SINGLE n 1.833 0.0200 1.833 0.0200 +SVP C27 C30 SINGLE n 1.534 0.0112 1.534 0.0112 +SVP P11 C27 SINGLE n 1.886 0.0168 1.886 0.0168 +SVP P11 C23 SINGLE n 1.886 0.0168 1.886 0.0168 +SVP C23 C25 SINGLE n 1.534 0.0112 1.534 0.0112 +SVP C23 C26 SINGLE n 1.534 0.0112 1.534 0.0112 +SVP C23 C24 SINGLE n 1.534 0.0112 1.534 0.0112 +SVP C1 C2 SINGLE n 1.300 0.0200 1.300 0.0200 +SVP C2 C3 DOUBLE n 1.428 0.0200 1.428 0.0200 +SVP C3 C4 SINGLE n 1.438 0.0100 1.438 0.0100 +SVP C4 C5 DOUBLE y 1.385 0.0118 1.385 0.0118 +SVP C4 C6 SINGLE y 1.385 0.0118 1.385 0.0118 +SVP C6 C11 DOUBLE y 1.382 0.0111 1.382 0.0111 +SVP C5 C8 SINGLE y 1.382 0.0111 1.382 0.0111 +SVP C8 C9 DOUBLE y 1.376 0.0151 1.376 0.0151 +SVP C9 C11 SINGLE y 1.376 0.0151 1.376 0.0151 +SVP C01 H1 SINGLE n 1.092 0.0100 1.000 0.0100 +SVP C02 H2 SINGLE n 1.092 0.0100 0.980 0.0163 +SVP C02 H3 SINGLE n 1.092 0.0100 0.980 0.0163 +SVP C03 H4 SINGLE n 1.092 0.0100 0.982 0.0163 +SVP C03 H5 SINGLE n 1.092 0.0100 0.982 0.0163 +SVP C04 H6 SINGLE n 1.092 0.0100 0.982 0.0161 +SVP C04 H7 SINGLE n 1.092 0.0100 0.982 0.0161 +SVP C05 H8 SINGLE n 1.092 0.0100 0.981 0.0172 +SVP C05 H9 SINGLE n 1.092 0.0100 0.981 0.0172 +SVP N08 H10 SINGLE n 1.013 0.0120 0.874 0.0200 +SVP C09 H11 SINGLE n 1.092 0.0100 0.988 0.0100 +SVP C09 H12 SINGLE n 1.092 0.0100 0.988 0.0100 +SVP C10 H13 SINGLE n 1.092 0.0100 0.981 0.0171 +SVP C10 H14 SINGLE n 1.092 0.0100 0.981 0.0171 +SVP C24 H15 SINGLE n 1.092 0.0100 0.975 0.0146 +SVP C24 H16 SINGLE n 1.092 0.0100 0.975 0.0146 +SVP C24 H17 SINGLE n 1.092 0.0100 0.975 0.0146 +SVP C25 H18 SINGLE n 1.092 0.0100 0.975 0.0146 +SVP C25 H19 SINGLE n 1.092 0.0100 0.975 0.0146 +SVP C25 H20 SINGLE n 1.092 0.0100 0.975 0.0146 +SVP C26 H21 SINGLE n 1.092 0.0100 0.975 0.0146 +SVP C26 H22 SINGLE n 1.092 0.0100 0.975 0.0146 +SVP C26 H23 SINGLE n 1.092 0.0100 0.975 0.0146 +SVP C28 H24 SINGLE n 1.092 0.0100 0.975 0.0146 +SVP C28 H25 SINGLE n 1.092 0.0100 0.975 0.0146 +SVP C28 H26 SINGLE n 1.092 0.0100 0.975 0.0146 +SVP C29 H27 SINGLE n 1.092 0.0100 0.975 0.0146 +SVP C29 H28 SINGLE n 1.092 0.0100 0.975 0.0146 +SVP C29 H29 SINGLE n 1.092 0.0100 0.975 0.0146 +SVP C30 H30 SINGLE n 1.092 0.0100 0.975 0.0146 +SVP C30 H31 SINGLE n 1.092 0.0100 0.975 0.0146 +SVP C30 H32 SINGLE n 1.092 0.0100 0.975 0.0146 +SVP C31 H33 SINGLE n 1.092 0.0100 0.987 0.0184 +SVP N32 H34 SINGLE n 1.013 0.0120 0.863 0.0172 +SVP N35 H35 SINGLE n 1.013 0.0120 0.863 0.0172 +SVP C36 H36 SINGLE n 1.092 0.0100 0.987 0.0184 +SVP C37 H37 SINGLE n 1.092 0.0100 0.990 0.0100 +SVP C37 H38 SINGLE n 1.092 0.0100 0.990 0.0100 +SVP C1 H39 SINGLE n 1.085 0.0150 0.948 0.0200 +SVP C1 H40 SINGLE n 1.085 0.0150 0.948 0.0200 +SVP C2 H41 SINGLE n 1.085 0.0150 0.946 0.0200 +SVP C5 H42 SINGLE n 1.085 0.0150 0.942 0.0169 +SVP C6 H43 SINGLE n 1.085 0.0150 0.942 0.0169 +SVP C8 H44 SINGLE n 1.085 0.0150 0.945 0.0183 +SVP C9 H45 SINGLE n 1.085 0.0150 0.944 0.0170 +SVP C11 H46 SINGLE n 1.085 0.0150 0.945 0.0183 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +SVP PD P11 C10 109.47 5.0 +SVP PD P11 C27 109.47 5.0 +SVP PD P11 C23 109.47 5.0 +SVP PD C1 C2 109.47 5.0 +SVP PD C1 H39 109.47 5.0 +SVP PD C1 H40 109.47 5.0 +SVP PD C3 C2 120.0000 5.0 +SVP PD C3 C4 120.0000 5.0 +SVP S38 C01 C31 104.439 3.00 +SVP S38 C01 C02 112.468 3.00 +SVP S38 C01 H1 107.905 1.50 +SVP C31 C01 C02 115.638 3.00 +SVP C31 C01 H1 108.008 1.50 +SVP C02 C01 H1 107.958 1.50 +SVP C01 C02 C03 114.367 3.00 +SVP C01 C02 H2 108.636 1.50 +SVP C01 C02 H3 108.636 1.50 +SVP C03 C02 H2 108.645 1.50 +SVP C03 C02 H3 108.645 1.50 +SVP H2 C02 H3 107.591 1.50 +SVP C02 C03 C04 112.579 3.00 +SVP C02 C03 H4 109.093 1.50 +SVP C02 C03 H5 109.093 1.50 +SVP C04 C03 H4 108.661 1.50 +SVP C04 C03 H5 108.661 1.50 +SVP H4 C03 H5 107.572 1.94 +SVP C03 C04 C05 113.986 3.00 +SVP C03 C04 H6 108.606 1.80 +SVP C03 C04 H7 108.606 1.80 +SVP C05 C04 H6 108.843 1.50 +SVP C05 C04 H7 108.843 1.50 +SVP H6 C04 H7 107.566 1.82 +SVP C04 C05 C06 112.779 1.69 +SVP C04 C05 H8 108.951 1.50 +SVP C04 C05 H9 108.951 1.50 +SVP C06 C05 H8 108.933 1.50 +SVP C06 C05 H9 108.933 1.50 +SVP H8 C05 H9 107.827 1.56 +SVP C05 C06 N08 116.724 2.00 +SVP C05 C06 O07 121.605 1.50 +SVP N08 C06 O07 121.672 1.50 +SVP C06 N08 C09 123.314 3.00 +SVP C06 N08 H10 118.062 3.00 +SVP C09 N08 H10 118.624 3.00 +SVP N08 C09 C10 111.619 3.00 +SVP N08 C09 H11 109.104 1.50 +SVP N08 C09 H12 109.104 1.50 +SVP C10 C09 H11 109.439 1.50 +SVP C10 C09 H12 109.439 1.50 +SVP H11 C09 H12 107.923 1.50 +SVP C09 C10 P11 114.112 3.00 +SVP C09 C10 H13 109.439 1.50 +SVP C09 C10 H14 109.439 1.50 +SVP P11 C10 H13 108.773 2.33 +SVP P11 C10 H14 108.773 2.33 +SVP H13 C10 H14 107.717 1.50 +SVP C10 P11 C27 104.274 3.00 +SVP C10 P11 C23 104.274 3.00 +SVP C27 P11 C23 111.957 3.00 +SVP P11 C23 C25 110.143 3.00 +SVP P11 C23 C26 110.143 3.00 +SVP P11 C23 C24 110.143 3.00 +SVP C25 C23 C26 108.564 1.78 +SVP C25 C23 C24 108.564 1.78 +SVP C26 C23 C24 108.564 1.78 +SVP C23 C24 H15 109.690 2.15 +SVP C23 C24 H16 109.690 2.15 +SVP C23 C24 H17 109.690 2.15 +SVP H15 C24 H16 109.423 1.50 +SVP H15 C24 H17 109.423 1.50 +SVP H16 C24 H17 109.423 1.50 +SVP C23 C25 H18 109.690 2.15 +SVP C23 C25 H19 109.690 2.15 +SVP C23 C25 H20 109.690 2.15 +SVP H18 C25 H19 109.423 1.50 +SVP H18 C25 H20 109.423 1.50 +SVP H19 C25 H20 109.423 1.50 +SVP C23 C26 H21 109.690 2.15 +SVP C23 C26 H22 109.690 2.15 +SVP C23 C26 H23 109.690 2.15 +SVP H21 C26 H22 109.423 1.50 +SVP H21 C26 H23 109.423 1.50 +SVP H22 C26 H23 109.423 1.50 +SVP C29 C27 C28 108.564 1.78 +SVP C29 C27 C30 108.564 1.78 +SVP C29 C27 P11 110.143 3.00 +SVP C28 C27 C30 108.564 1.78 +SVP C28 C27 P11 110.143 3.00 +SVP C30 C27 P11 110.143 3.00 +SVP C27 C28 H24 109.690 2.15 +SVP C27 C28 H25 109.690 2.15 +SVP C27 C28 H26 109.690 2.15 +SVP H24 C28 H25 109.423 1.50 +SVP H24 C28 H26 109.423 1.50 +SVP H25 C28 H26 109.423 1.50 +SVP C27 C29 H27 109.690 2.15 +SVP C27 C29 H28 109.690 2.15 +SVP C27 C29 H29 109.690 2.15 +SVP H27 C29 H28 109.423 1.50 +SVP H27 C29 H29 109.423 1.50 +SVP H28 C29 H29 109.423 1.50 +SVP C27 C30 H30 109.690 2.15 +SVP C27 C30 H31 109.690 2.15 +SVP C27 C30 H32 109.690 2.15 +SVP H30 C30 H31 109.423 1.50 +SVP H30 C30 H32 109.423 1.50 +SVP H31 C30 H32 109.423 1.50 +SVP C36 C31 N32 102.833 1.50 +SVP C36 C31 C01 108.461 1.50 +SVP C36 C31 H33 110.728 1.50 +SVP N32 C31 C01 114.000 3.00 +SVP N32 C31 H33 110.185 1.50 +SVP C01 C31 H33 110.742 1.50 +SVP C33 N32 C31 113.758 1.58 +SVP C33 N32 H34 121.984 3.00 +SVP C31 N32 H34 124.258 3.00 +SVP N35 C33 O34 125.896 1.55 +SVP N35 C33 N32 108.208 1.50 +SVP O34 C33 N32 125.896 1.55 +SVP C36 N35 C33 113.758 1.58 +SVP C36 N35 H35 124.258 3.00 +SVP C33 N35 H35 121.984 3.00 +SVP N35 C36 C37 114.000 3.00 +SVP N35 C36 C31 102.833 1.50 +SVP N35 C36 H36 110.185 1.50 +SVP C37 C36 C31 108.476 3.00 +SVP C37 C36 H36 110.608 1.50 +SVP C31 C36 H36 110.728 1.50 +SVP C36 C37 S38 106.405 3.00 +SVP C36 C37 H37 110.391 1.50 +SVP C36 C37 H38 110.391 1.50 +SVP S38 C37 H37 110.460 1.50 +SVP S38 C37 H38 110.460 1.50 +SVP H37 C37 H38 108.555 1.50 +SVP C37 S38 C01 89.912 3.00 +SVP C2 C1 H39 118.525 3.00 +SVP C2 C1 H40 118.525 3.00 +SVP H39 C1 H40 122.950 3.00 +SVP C1 C2 C3 122.060 3.00 +SVP C1 C2 H41 119.417 3.00 +SVP C3 C2 H41 118.523 3.00 +SVP C2 C3 C4 120.000 3.00 +SVP C3 C4 C5 120.618 2.41 +SVP C3 C4 C6 120.618 2.41 +SVP C5 C4 C6 118.763 1.50 +SVP C4 C5 C8 120.207 1.50 +SVP C4 C5 H42 119.917 1.50 +SVP C8 C5 H42 119.876 1.50 +SVP C4 C6 C11 120.207 1.50 +SVP C4 C6 H43 119.917 1.50 +SVP C11 C6 H43 119.876 1.50 +SVP C5 C8 C9 120.377 1.50 +SVP C5 C8 H44 119.757 1.50 +SVP C9 C8 H44 119.867 1.50 +SVP C8 C9 C11 120.069 1.50 +SVP C8 C9 H45 119.966 1.50 +SVP C11 C9 H45 119.966 1.50 +SVP C6 C11 C9 120.377 1.50 +SVP C6 C11 H46 119.757 1.50 +SVP C9 C11 H46 119.867 1.50 +SVP P11 PD CL 90.0 5.0 +SVP P11 PD C3 180.0 5.0 +SVP CL PD C3 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +SVP sp3_sp3_1 S38 C01 C02 C03 180.000 10.0 3 +SVP sp3_sp3_2 C02 C01 C31 C36 60.000 10.0 3 +SVP sp3_sp3_3 C02 C01 S38 C37 -60.000 10.0 3 +SVP sp3_sp3_4 C25 C23 P11 C10 60.000 10.0 3 +SVP sp3_sp3_5 C29 C27 P11 C10 60.000 10.0 3 +SVP sp3_sp3_6 P11 C23 C24 H15 180.000 10.0 3 +SVP sp3_sp3_7 P11 C23 C25 H18 180.000 10.0 3 +SVP sp3_sp3_8 P11 C23 C26 H21 60.000 10.0 3 +SVP sp3_sp3_9 C29 C27 C28 H24 180.000 10.0 3 +SVP sp3_sp3_10 C28 C27 C29 H27 60.000 10.0 3 +SVP sp3_sp3_11 C29 C27 C30 H30 60.000 10.0 3 +SVP sp3_sp3_12 C01 C02 C03 C04 180.000 10.0 3 +SVP sp2_sp3_1 C33 N32 C31 C36 0.000 20.0 6 +SVP sp3_sp3_13 N32 C31 C36 N35 -60.000 10.0 3 +SVP sp2_sp2_1 O34 C33 N32 C31 180.000 5.0 1 +SVP sp2_sp2_2 O34 C33 N35 C36 180.000 5.0 1 +SVP sp2_sp3_2 C33 N35 C36 C37 120.000 20.0 6 +SVP sp3_sp3_14 N35 C36 C37 S38 -60.000 10.0 3 +SVP sp3_sp3_15 C36 C37 S38 C01 -60.000 10.0 3 +SVP sp2_sp2_3 H39 C1 C2 C3 180.000 5.0 2 +SVP sp2_sp2_4 C1 C2 C3 C4 180.000 5.0 2 +SVP sp3_sp3_16 C02 C03 C04 C05 180.000 10.0 3 +SVP sp2_sp2_5 C2 C3 C4 C5 180.000 5.0 2 +SVP const_0 C3 C4 C5 C8 180.000 0.0 1 +SVP const_1 C3 C4 C6 C11 180.000 0.0 1 +SVP const_2 C4 C5 C8 C9 0.000 0.0 1 +SVP const_3 C9 C11 C6 C4 0.000 0.0 1 +SVP const_4 C5 C8 C9 C11 0.000 0.0 1 +SVP const_5 C6 C11 C9 C8 0.000 0.0 1 +SVP sp3_sp3_17 C03 C04 C05 C06 180.000 10.0 3 +SVP sp2_sp3_3 N08 C06 C05 C04 120.000 20.0 6 +SVP sp2_sp2_6 C05 C06 N08 C09 180.000 5.0 2 +SVP sp2_sp3_4 C06 N08 C09 C10 120.000 20.0 6 +SVP sp3_sp3_18 N08 C09 C10 P11 180.000 10.0 3 +SVP sp3_sp3_19 C09 C10 P11 C27 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +SVP chir_1 C01 S38 C31 C02 positive +SVP chir_2 C31 N32 C01 C36 negative +SVP chir_3 C36 N35 C37 C31 negative +SVP chir_4 C23 P11 C25 C26 both +SVP chir_5 C27 P11 C29 C28 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +SVP plan-9 PD 0.060 +SVP plan-9 C3 0.060 +SVP plan-9 C2 0.060 +SVP plan-9 C4 0.060 +SVP plan-1 C11 0.020 +SVP plan-1 C3 0.020 +SVP plan-1 C4 0.020 +SVP plan-1 C5 0.020 +SVP plan-1 C6 0.020 +SVP plan-1 C8 0.020 +SVP plan-1 C9 0.020 +SVP plan-1 H42 0.020 +SVP plan-1 H43 0.020 +SVP plan-1 H44 0.020 +SVP plan-1 H45 0.020 +SVP plan-1 H46 0.020 +SVP plan-2 C05 0.020 +SVP plan-2 C06 0.020 +SVP plan-2 N08 0.020 +SVP plan-2 O07 0.020 +SVP plan-3 C06 0.020 +SVP plan-3 C09 0.020 +SVP plan-3 H10 0.020 +SVP plan-3 N08 0.020 +SVP plan-4 C31 0.020 +SVP plan-4 C33 0.020 +SVP plan-4 H34 0.020 +SVP plan-4 N32 0.020 +SVP plan-5 C33 0.020 +SVP plan-5 N32 0.020 +SVP plan-5 N35 0.020 +SVP plan-5 O34 0.020 +SVP plan-6 C33 0.020 +SVP plan-6 C36 0.020 +SVP plan-6 H35 0.020 +SVP plan-6 N35 0.020 +SVP plan-7 C1 0.020 +SVP plan-7 C2 0.020 +SVP plan-7 H39 0.020 +SVP plan-7 H40 0.020 +SVP plan-8 C1 0.020 +SVP plan-8 C2 0.020 +SVP plan-8 C3 0.020 +SVP plan-8 H41 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +SVP ring-1 C01 NO +SVP ring-1 C31 NO +SVP ring-1 C36 NO +SVP ring-1 C37 NO +SVP ring-1 S38 NO +SVP ring-2 C31 NO +SVP ring-2 N32 NO +SVP ring-2 C33 NO +SVP ring-2 N35 NO +SVP ring-2 C36 NO +SVP ring-3 C4 YES +SVP ring-3 C5 YES +SVP ring-3 C6 YES +SVP ring-3 C8 YES +SVP ring-3 C9 YES +SVP ring-3 C11 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SVP acedrg 311 'dictionary generator' +SVP 'acedrg_database' 12 'data source' +SVP rdkit 2019.09.1 'Chemoinformatics tool' +SVP servalcat 0.4.93 'optimization tool' +SVP metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/SXC.cif b/s/SXC.cif index 5b088bdf5..90bc2eafe 100644 --- a/s/SXC.cif +++ b/s/SXC.cif @@ -7,79 +7,78 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -SXC SXC 'bromo(4-{3-[(R)-ethoxy(4-nitrophenox' NON-POLYMER 61 32 . +SXC SXC . NON-POLYMER 58 31 . data_comp_SXC loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SXC O5 O O 0.000 11.079 1.045 -1.295 -SXC N1 N N 1.000 10.473 -0.008 -1.384 -SXC O4 O O -1.000 10.875 -0.880 -2.134 -SXC C171 C CR6 0.000 9.249 -0.227 -0.582 -SXC C18 C CR16 0.000 8.562 -1.423 -0.685 -SXC H24 H H 0.000 8.920 -2.197 -1.352 -SXC C19 C CR16 0.000 7.419 -1.630 0.063 -SXC H25 H H 0.000 6.881 -2.566 -0.018 -SXC C21 C CR16 0.000 8.791 0.765 0.264 -SXC H271 H H 0.000 9.328 1.702 0.339 -SXC C20 C CR16 0.000 7.649 0.563 1.014 -SXC H26 H H 0.000 7.291 1.341 1.676 -SXC C161 C CR6 0.000 6.961 -0.638 0.918 -SXC O3 O O2 0.000 5.837 -0.840 1.654 -SXC P1 P P 0.000 4.483 -0.360 0.928 -SXC O2 O O 0.000 4.349 -1.051 -0.374 -SXC O1 O O2 0.000 4.538 1.231 0.688 -SXC C16 C CH2 0.000 3.833 1.883 -0.370 -SXC H116 H H 0.000 2.772 1.633 -0.307 -SXC H216 H H 0.000 4.228 1.547 -1.331 -SXC C17 C CH3 0.000 4.011 3.398 -0.244 -SXC H317 H H 0.000 3.628 3.726 0.689 -SXC H217 H H 0.000 5.041 3.643 -0.305 -SXC H117 H H 0.000 3.489 3.885 -1.028 -SXC C15 C CH2 0.000 3.051 -0.766 1.981 -SXC H115 H H 0.000 3.103 -0.186 2.905 -SXC H215 H H 0.000 3.067 -1.831 2.220 -SXC C14 C CH2 0.000 1.758 -0.428 1.237 -SXC H114 H H 0.000 1.752 -0.935 0.270 -SXC H214 H H 0.000 1.700 0.651 1.081 -SXC C13 C CH2 0.000 0.557 -0.890 2.065 -SXC H113 H H 0.000 0.565 -0.382 3.032 -SXC H213 H H 0.000 0.617 -1.969 2.221 -SXC C4 C CR6 0.000 -0.716 -0.557 1.332 -SXC C5 C CR16 0.000 -1.286 0.678 1.585 -SXC H5 H H 0.000 -0.793 1.406 2.217 -SXC C6 C CR6 0.000 -2.542 0.955 0.984 -SXC C10 C CH2 0.000 -3.261 2.287 0.925 -SXC H110 H H 0.000 -2.527 3.076 0.749 -SXC H210 H H 0.000 -3.760 2.461 1.881 -SXC S2 S ST 1.000 -4.518 2.292 -0.441 -SXC HS2 H H 0.000 -5.516 3.005 -0.313 -SXC C12 C CH3 0.000 -3.502 2.496 -1.930 -SXC H312 H H 0.000 -3.297 3.529 -2.119 -SXC H212 H H 0.000 -2.564 1.990 -1.829 -SXC H112 H H 0.000 -3.996 2.098 -2.792 -SXC C1 C CR6 0.000 -3.008 -0.163 0.416 -SXC PD1 PD PD 0.000 -4.768 0.147 -0.312 -SXC BR1 BR BR 0.000 -6.547 -0.586 0.834 -SXC C3 C CR16 0.000 -1.215 -1.512 0.465 -SXC H3 H H 0.000 -0.672 -2.427 0.262 -SXC C2 C CR6 0.000 -2.465 -1.247 -0.148 -SXC C7 C CH2 0.000 -3.042 -1.914 -1.386 -SXC H17 H H 0.000 -3.479 -2.870 -1.092 -SXC H27 H H 0.000 -2.230 -2.089 -2.095 -SXC S1 S ST 1.000 -4.342 -0.856 -2.181 -SXC HS1 H H 0.000 -4.021 -0.168 -3.153 -SXC C9 C CH3 0.000 -5.742 -1.995 -2.361 -SXC H39 H H 0.000 -6.641 -1.466 -2.599 -SXC H29 H H 0.000 -5.564 -2.705 -3.142 -SXC H19 H H 0.000 -5.914 -2.541 -1.457 +SXC PD1 PD1 PD PD 2.00 39.009 -24.664 6.199 +SXC BR1 BR1 BR BR -1 40.064 -26.439 4.862 +SXC S1 S1 S S2 0 37.986 -23.732 4.391 +SXC S2 S2 S S2 0 39.903 -25.423 8.150 +SXC P1 P1 P P 0 32.685 -19.579 11.655 +SXC O1 O1 O O2 0 33.523 -19.766 12.993 +SXC O2 O2 O O 0 31.833 -20.771 11.372 +SXC C1 C1 C CR6 -1 38.155 -23.229 7.284 +SXC C2 C2 C CR6 0 37.361 -22.275 6.664 +SXC C3 C3 C CR16 0 36.749 -21.289 7.424 +SXC C4 C4 C CR6 0 36.918 -21.235 8.805 +SXC C5 C5 C CR16 0 37.718 -22.201 9.411 +SXC C6 C6 C CR6 0 38.336 -23.193 8.659 +SXC C7 C7 C CH2 0 37.160 -22.309 5.165 +SXC C9 C9 C CH3 0 39.202 -22.915 3.353 +SXC C10 C10 C CH2 0 39.203 -24.233 9.334 +SXC C12 C12 C CH3 0 39.062 -26.936 8.630 +SXC C13 C13 C CH2 0 36.242 -20.149 9.622 +SXC C14 C14 C CH2 0 34.828 -20.507 10.110 +SXC C15 C15 C CH2 0 33.850 -19.340 10.284 +SXC C16 C16 C CH2 0 33.148 -20.640 14.099 +SXC C17 C17 C CH3 0 33.791 -21.948 13.964 +SXC O3 O3 O O 0 31.794 -18.230 11.795 +SXC C161 C161 C CR6 0 32.247 -16.976 12.176 +SXC C171 C171 C CR6 0 32.769 -14.367 12.879 +SXC C18 C18 C CR16 0 31.484 -14.733 12.524 +SXC C19 C19 C CR16 0 31.224 -16.045 12.171 +SXC C20 C20 C CR16 0 33.534 -16.605 12.537 +SXC C21 C21 C CR16 0 33.797 -15.293 12.888 +SXC N1 N1 N NH0 1 33.050 -12.960 13.258 +SXC O4 O4 O OC -1 34.192 -12.644 13.567 +SXC O5 O5 O O 0 32.134 -12.148 13.254 +SXC H3 H3 H H 0 36.214 -20.650 6.989 +SXC H5 H5 H H 0 37.850 -22.189 10.342 +SXC H17 H17 H H 0 36.211 -22.356 4.971 +SXC H27 H27 H H 0 37.464 -21.472 4.780 +SXC H19 H19 H H 0 39.717 -23.585 2.868 +SXC H29 H29 H H 0 39.801 -22.385 3.911 +SXC H39 H39 H H 0 38.747 -22.331 2.718 +SXC H110 H110 H H 0 39.931 -23.790 9.797 +SXC H210 H210 H H 0 38.691 -24.682 10.025 +SXC H112 H112 H H 0 39.358 -27.667 8.057 +SXC H212 H212 H H 0 38.099 -26.817 8.535 +SXC H312 H312 H H 0 39.275 -27.145 9.559 +SXC H113 H113 H H 0 36.196 -19.330 9.080 +SXC H213 H213 H H 0 36.799 -19.948 10.404 +SXC H114 H114 H H 0 34.911 -20.977 10.968 +SXC H214 H214 H H 0 34.435 -21.146 9.476 +SXC H115 H115 H H 0 33.345 -19.229 9.454 +SXC H215 H215 H H 0 34.357 -18.517 10.439 +SXC H116 H116 H H 0 32.177 -20.752 14.112 +SXC H216 H216 H H 0 33.419 -20.229 14.945 +SXC H117 H117 H H 0 33.522 -22.521 14.707 +SXC H217 H217 H H 0 34.760 -21.837 13.974 +SXC H317 H317 H H 0 33.519 -22.358 13.121 +SXC H24 H24 H H 0 30.784 -14.104 12.517 +SXC H25 H25 H H 0 30.350 -16.300 11.927 +SXC H26 H26 H H 0 34.233 -17.235 12.539 +SXC H271 H271 H H 0 34.672 -15.045 13.130 loop_ _chem_comp_tree.comp_id @@ -87,145 +86,207 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -SXC O5 n/a N1 START -SXC N1 O5 C171 . -SXC O4 N1 . . -SXC C171 N1 C21 . -SXC C18 C171 C19 . -SXC H24 C18 . . -SXC C19 C18 H25 . -SXC H25 C19 . . -SXC C21 C171 C20 . -SXC H271 C21 . . -SXC C20 C21 C161 . -SXC H26 C20 . . -SXC C161 C20 O3 . -SXC O3 C161 P1 . -SXC P1 O3 C15 . -SXC O2 P1 . . -SXC O1 P1 C16 . -SXC C16 O1 C17 . -SXC H116 C16 . . -SXC H216 C16 . . -SXC C17 C16 H117 . -SXC H317 C17 . . -SXC H217 C17 . . -SXC H117 C17 . . -SXC C15 P1 C14 . -SXC H115 C15 . . -SXC H215 C15 . . -SXC C14 C15 C13 . -SXC H114 C14 . . -SXC H214 C14 . . -SXC C13 C14 C4 . -SXC H113 C13 . . -SXC H213 C13 . . -SXC C4 C13 C3 . -SXC C5 C4 C6 . -SXC H5 C5 . . -SXC C6 C5 C1 . -SXC C10 C6 S2 . -SXC H110 C10 . . -SXC H210 C10 . . -SXC S2 C10 C12 . -SXC HS2 S2 . . -SXC C12 S2 H112 . -SXC H312 C12 . . -SXC H212 C12 . . -SXC H112 C12 . . -SXC C1 C6 PD1 . -SXC PD1 C1 BR1 . -SXC BR1 PD1 . . -SXC C3 C4 C2 . -SXC H3 C3 . . -SXC C2 C3 C7 . -SXC C7 C2 S1 . -SXC H17 C7 . . -SXC H27 C7 . . -SXC S1 C7 C9 . -SXC HS1 S1 . . -SXC C9 S1 H19 . -SXC H39 C9 . . -SXC H29 C9 . . -SXC H19 C9 . END -SXC PD1 S1 . ADD -SXC PD1 S2 . ADD -SXC C1 C2 . ADD -SXC C161 C19 . ADD +SXC O5 n/a N1 START +SXC N1 O5 C171 . +SXC O4 N1 . . +SXC C171 N1 C21 . +SXC C18 C171 C19 . +SXC H24 C18 . . +SXC C19 C18 H25 . +SXC H25 C19 . . +SXC C21 C171 C20 . +SXC H271 C21 . . +SXC C20 C21 C161 . +SXC H26 C20 . . +SXC C161 C20 O3 . +SXC O3 C161 P1 . +SXC P1 O3 C15 . +SXC O2 P1 . . +SXC O1 P1 C16 . +SXC C16 O1 C17 . +SXC H116 C16 . . +SXC H216 C16 . . +SXC C17 C16 H117 . +SXC H317 C17 . . +SXC H217 C17 . . +SXC H117 C17 . . +SXC C15 P1 C14 . +SXC H115 C15 . . +SXC H215 C15 . . +SXC C14 C15 C13 . +SXC H114 C14 . . +SXC H214 C14 . . +SXC C13 C14 C4 . +SXC H113 C13 . . +SXC H213 C13 . . +SXC C4 C13 C3 . +SXC C5 C4 C6 . +SXC H5 C5 . . +SXC C6 C5 C1 . +SXC C10 C6 S2 . +SXC H110 C10 . . +SXC H210 C10 . . +SXC S2 C10 C12 . +SXC HS2 S2 . . +SXC C12 S2 H112 . +SXC H312 C12 . . +SXC H212 C12 . . +SXC H112 C12 . . +SXC C1 C6 PD1 . +SXC PD1 C1 BR1 . +SXC BR1 PD1 . . +SXC C3 C4 C2 . +SXC H3 C3 . . +SXC C2 C3 C7 . +SXC C7 C2 S1 . +SXC H17 C7 . . +SXC H27 C7 . . +SXC S1 C7 C9 . +SXC HS1 S1 . . +SXC C9 S1 H19 . +SXC H39 C9 . . +SXC H29 C9 . . +SXC H19 C9 . END +SXC PD1 S1 . ADD +SXC PD1 S2 . ADD +SXC C1 C2 . ADD +SXC C161 C19 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SXC BR1 Br +SXC S1 S(CC[6]HH)(CH3) +SXC S2 S(CC[6]HH)(CH3) +SXC P1 P(OC[6a])(CCHH)(OC)(O) +SXC O1 O(CCHH)(PCOO) +SXC O2 O(PCOO) +SXC C1 C[6](C[6]C[6]C)2{1|C<3>,2|H<1>} +SXC C2 C[6](C[6]C[6]H)(C[6]C[6])(CHHS){1|C<3>,2|C<4>} +SXC C3 C[6](C[6]C[6]C)2(H){1|C<3>,1|H<1>} +SXC C4 C[6](C[6]C[6]H)2(CCHH){1|C<2>,2|C<4>} +SXC C5 C[6](C[6]C[6]C)2(H){1|C<3>,1|H<1>} +SXC C6 C[6](C[6]C[6]H)(C[6]C[6])(CHHS){1|C<3>,2|C<4>} +SXC C7 C(C[6]C[6]2)(SC)(H)2 +SXC C9 C(SC)(H)3 +SXC C10 C(C[6]C[6]2)(SC)(H)2 +SXC C12 C(SC)(H)3 +SXC C13 C(C[6]C[6]2)(CCHH)(H)2 +SXC C14 C(CC[6]HH)(CHHP)(H)2 +SXC C15 C(CCHH)(PO3)(H)2 +SXC C16 C(CH3)(OP)(H)2 +SXC C17 C(CHHO)(H)3 +SXC O3 O(C[6a]C[6a]2)(PCOO) +SXC C161 C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>} +SXC C171 C[6a](C[6a]C[6a]H)2(NOO){1|C<3>,2|H<1>} +SXC C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +SXC C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +SXC C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +SXC C21 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +SXC N1 N(C[6a]C[6a]2)(O)2 +SXC O4 O(NC[6a]O) +SXC O5 O(NC[6a]O) +SXC H3 H(C[6]C[6]2) +SXC H5 H(C[6]C[6]2) +SXC H17 H(CC[6]HS) +SXC H27 H(CC[6]HS) +SXC H19 H(CHHS) +SXC H29 H(CHHS) +SXC H39 H(CHHS) +SXC H110 H(CC[6]HS) +SXC H210 H(CC[6]HS) +SXC H112 H(CHHS) +SXC H212 H(CHHS) +SXC H312 H(CHHS) +SXC H113 H(CC[6]CH) +SXC H213 H(CC[6]CH) +SXC H114 H(CCCH) +SXC H214 H(CCCH) +SXC H115 H(CCHP) +SXC H215 H(CCHP) +SXC H116 H(CCHO) +SXC H216 H(CCHO) +SXC H117 H(CCHH) +SXC H217 H(CCHH) +SXC H317 H(CCHH) +SXC H24 H(C[6a]C[6a]2) +SXC H25 H(C[6a]C[6a]2) +SXC H26 H(C[6a]C[6a]2) +SXC H271 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SXC BR1 PD1 single 2.240 0.020 2.240 0.020 -SXC PD1 C1 single 1.930 0.020 1.930 0.020 -SXC PD1 S2 single 2.163 0.020 2.163 0.020 -SXC S1 C7 single 1.662 0.020 1.662 0.020 -SXC PD1 S1 single 2.163 0.020 2.163 0.020 -SXC C12 S2 single 1.662 0.020 1.662 0.020 -SXC S2 C10 single 1.662 0.020 1.662 0.020 -SXC P1 O3 single 1.610 0.020 1.610 0.020 -SXC O1 P1 single 1.610 0.020 1.610 0.020 -SXC C16 O1 single 1.426 0.020 1.426 0.020 -SXC O2 P1 double 1.480 0.020 1.480 0.020 -SXC C1 C6 double 1.487 0.020 1.487 0.020 -SXC C1 C2 single 1.487 0.020 1.487 0.020 -SXC C2 C3 double 1.390 0.020 1.390 0.020 -SXC C3 C4 single 1.390 0.020 1.390 0.020 -SXC H3 C3 single 1.082 0.013 0.975 0.010 -SXC C5 C4 double 1.390 0.020 1.390 0.020 -SXC C4 C13 single 1.511 0.020 1.511 0.020 -SXC H5 C5 single 1.082 0.013 0.975 0.010 -SXC C10 C6 single 1.511 0.020 1.511 0.020 -SXC C6 C5 single 1.390 0.020 1.390 0.020 -SXC C7 C2 single 1.511 0.020 1.511 0.020 -SXC H17 C7 single 1.089 0.010 0.989 0.005 -SXC H27 C7 single 1.089 0.010 0.989 0.005 -SXC C9 S1 single 1.662 0.020 1.662 0.020 -SXC H19 C9 single 1.089 0.010 0.989 0.005 -SXC H29 C9 single 1.089 0.010 0.989 0.005 -SXC H39 C9 single 1.089 0.010 0.989 0.005 -SXC H110 C10 single 1.089 0.010 0.989 0.005 -SXC H210 C10 single 1.089 0.010 0.989 0.005 -SXC H112 C12 single 1.089 0.010 0.989 0.005 -SXC H212 C12 single 1.089 0.010 0.989 0.005 -SXC H312 C12 single 1.089 0.010 0.989 0.005 -SXC C13 C14 single 1.524 0.020 1.524 0.020 -SXC H113 C13 single 1.089 0.010 0.989 0.005 -SXC H213 C13 single 1.089 0.010 0.989 0.005 -SXC C14 C15 single 1.524 0.020 1.524 0.020 -SXC H114 C14 single 1.089 0.010 0.989 0.005 -SXC H214 C14 single 1.089 0.010 0.989 0.005 -SXC C15 P1 single 1.812 0.020 1.812 0.020 -SXC H115 C15 single 1.089 0.010 0.989 0.005 -SXC H215 C15 single 1.089 0.010 0.989 0.005 -SXC C17 C16 single 1.513 0.020 1.513 0.020 -SXC H116 C16 single 1.089 0.010 0.989 0.005 -SXC H216 C16 single 1.089 0.010 0.989 0.005 -SXC H117 C17 single 1.089 0.010 0.989 0.005 -SXC H217 C17 single 1.089 0.010 0.989 0.005 -SXC H317 C17 single 1.089 0.010 0.989 0.005 -SXC O3 C161 single 1.370 0.020 1.370 0.020 -SXC C161 C19 double 1.390 0.020 1.390 0.020 -SXC C161 C20 single 1.390 0.020 1.390 0.020 -SXC C18 C171 double 1.390 0.020 1.390 0.020 -SXC C19 C18 single 1.390 0.020 1.390 0.020 -SXC C20 C21 double 1.390 0.020 1.390 0.020 -SXC C21 C171 single 1.390 0.020 1.390 0.020 -SXC C171 N1 single 1.400 0.020 1.400 0.020 -SXC O4 N1 single 1.400 0.020 1.400 0.020 -SXC N1 O5 double 1.220 0.020 1.220 0.020 -SXC H24 C18 single 1.082 0.013 0.975 0.010 -SXC H25 C19 single 1.082 0.013 0.975 0.010 -SXC H26 C20 single 1.082 0.013 0.975 0.010 -SXC H271 C21 single 1.082 0.013 0.975 0.010 -SXC HS1 S1 single 1.338 0.010 1.171 0.208 -SXC HS2 S2 single 1.338 0.010 1.171 0.208 +SXC BR1 PD1 SINGLE n 2.46 0.05 2.46 0.05 +SXC PD1 C1 SINGLE n 2.01 0.05 2.01 0.05 +SXC PD1 S2 SINGLE n 2.31 0.05 2.31 0.05 +SXC S1 PD1 SINGLE n 2.31 0.05 2.31 0.05 +SXC S1 C7 SINGLE n 1.815 0.0138 1.815 0.0138 +SXC S2 C12 SINGLE n 1.793 0.0200 1.793 0.0200 +SXC S2 C10 SINGLE n 1.815 0.0138 1.815 0.0138 +SXC P1 O3 SINGLE n 1.614 0.0119 1.614 0.0119 +SXC P1 O1 SINGLE n 1.577 0.0200 1.577 0.0200 +SXC O1 C16 SINGLE n 1.454 0.0200 1.454 0.0200 +SXC P1 O2 DOUBLE n 1.491 0.0100 1.491 0.0100 +SXC C1 C6 DOUBLE y 1.385 0.0200 1.385 0.0200 +SXC C1 C2 SINGLE y 1.385 0.0200 1.385 0.0200 +SXC C2 C3 DOUBLE y 1.389 0.0200 1.389 0.0200 +SXC C3 C4 SINGLE y 1.389 0.0179 1.389 0.0179 +SXC C4 C5 DOUBLE y 1.389 0.0179 1.389 0.0179 +SXC C4 C13 SINGLE n 1.511 0.0165 1.511 0.0165 +SXC C6 C10 SINGLE n 1.507 0.0200 1.507 0.0200 +SXC C5 C6 SINGLE y 1.389 0.0200 1.389 0.0200 +SXC C2 C7 SINGLE n 1.507 0.0200 1.507 0.0200 +SXC S1 C9 SINGLE n 1.793 0.0200 1.793 0.0200 +SXC C13 C14 SINGLE n 1.522 0.0200 1.522 0.0200 +SXC C14 C15 SINGLE n 1.518 0.0200 1.518 0.0200 +SXC P1 C15 SINGLE n 1.810 0.0200 1.810 0.0200 +SXC C16 C17 SINGLE n 1.462 0.0200 1.462 0.0200 +SXC O3 C161 SINGLE n 1.372 0.0143 1.372 0.0143 +SXC C161 C19 DOUBLE y 1.384 0.0105 1.384 0.0105 +SXC C161 C20 SINGLE y 1.384 0.0105 1.384 0.0105 +SXC C171 C18 DOUBLE y 1.379 0.0100 1.379 0.0100 +SXC C18 C19 SINGLE y 1.383 0.0100 1.383 0.0100 +SXC C20 C21 DOUBLE y 1.383 0.0100 1.383 0.0100 +SXC C171 C21 SINGLE y 1.379 0.0100 1.379 0.0100 +SXC C171 N1 SINGLE n 1.468 0.0122 1.468 0.0122 +SXC N1 O4 SINGLE n 1.222 0.0124 1.222 0.0124 +SXC N1 O5 DOUBLE n 1.222 0.0124 1.222 0.0124 +SXC C3 H3 SINGLE n 1.085 0.0150 0.940 0.0200 +SXC C5 H5 SINGLE n 1.085 0.0150 0.940 0.0200 +SXC C7 H17 SINGLE n 1.092 0.0100 0.970 0.0154 +SXC C7 H27 SINGLE n 1.092 0.0100 0.970 0.0154 +SXC C9 H19 SINGLE n 1.092 0.0100 0.975 0.0110 +SXC C9 H29 SINGLE n 1.092 0.0100 0.975 0.0110 +SXC C9 H39 SINGLE n 1.092 0.0100 0.975 0.0110 +SXC C10 H110 SINGLE n 1.092 0.0100 0.970 0.0154 +SXC C10 H210 SINGLE n 1.092 0.0100 0.970 0.0154 +SXC C12 H112 SINGLE n 1.092 0.0100 0.975 0.0110 +SXC C12 H212 SINGLE n 1.092 0.0100 0.975 0.0110 +SXC C12 H312 SINGLE n 1.092 0.0100 0.975 0.0110 +SXC C13 H113 SINGLE n 1.092 0.0100 0.980 0.0200 +SXC C13 H213 SINGLE n 1.092 0.0100 0.980 0.0200 +SXC C14 H114 SINGLE n 1.092 0.0100 0.982 0.0161 +SXC C14 H214 SINGLE n 1.092 0.0100 0.982 0.0161 +SXC C15 H115 SINGLE n 1.092 0.0100 0.978 0.0200 +SXC C15 H215 SINGLE n 1.092 0.0100 0.978 0.0200 +SXC C16 H116 SINGLE n 1.092 0.0100 0.978 0.0152 +SXC C16 H216 SINGLE n 1.092 0.0100 0.978 0.0152 +SXC C17 H117 SINGLE n 1.092 0.0100 0.976 0.0140 +SXC C17 H217 SINGLE n 1.092 0.0100 0.976 0.0140 +SXC C17 H317 SINGLE n 1.092 0.0100 0.976 0.0140 +SXC C18 H24 SINGLE n 1.085 0.0150 0.942 0.0165 +SXC C19 H25 SINGLE n 1.085 0.0150 0.942 0.0153 +SXC C20 H26 SINGLE n 1.085 0.0150 0.942 0.0153 +SXC C21 H271 SINGLE n 1.085 0.0150 0.942 0.0165 loop_ _chem_comp_angle.comp_id @@ -234,125 +295,119 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SXC O5 N1 O4 120.000 3.000 -SXC O5 N1 C171 120.000 3.000 -SXC O4 N1 C171 120.000 3.000 -SXC N1 C171 C18 120.000 3.000 -SXC N1 C171 C21 120.000 3.000 -SXC C18 C171 C21 120.000 3.000 -SXC C171 C18 H24 120.000 3.000 -SXC C171 C18 C19 120.000 3.000 -SXC H24 C18 C19 120.000 3.000 -SXC C18 C19 H25 120.000 3.000 -SXC C18 C19 C161 120.000 3.000 -SXC H25 C19 C161 120.000 3.000 -SXC C171 C21 H271 120.000 3.000 -SXC C171 C21 C20 120.000 3.000 -SXC H271 C21 C20 120.000 3.000 -SXC C21 C20 H26 120.000 3.000 -SXC C21 C20 C161 120.000 3.000 -SXC H26 C20 C161 120.000 3.000 -SXC C20 C161 O3 120.000 3.000 -SXC C20 C161 C19 120.000 3.000 -SXC O3 C161 C19 120.000 3.000 -SXC C161 O3 P1 120.000 3.000 -SXC O3 P1 O2 109.500 3.000 -SXC O3 P1 O1 102.600 3.000 -SXC O3 P1 C15 109.500 3.000 -SXC O2 P1 O1 109.500 3.000 -SXC O2 P1 C15 109.500 3.000 -SXC O1 P1 C15 109.500 3.000 -SXC P1 O1 C16 120.500 3.000 -SXC O1 C16 H116 109.470 3.000 -SXC O1 C16 H216 109.470 3.000 -SXC O1 C16 C17 109.470 3.000 -SXC H116 C16 H216 107.900 3.000 -SXC H116 C16 C17 109.470 3.000 -SXC H216 C16 C17 109.470 3.000 -SXC C16 C17 H317 109.470 3.000 -SXC C16 C17 H217 109.470 3.000 -SXC C16 C17 H117 109.470 3.000 -SXC H317 C17 H217 109.470 3.000 -SXC H317 C17 H117 109.470 3.000 -SXC H217 C17 H117 109.470 3.000 -SXC P1 C15 H115 109.500 3.000 -SXC P1 C15 H215 109.500 3.000 -SXC P1 C15 C14 109.500 3.000 -SXC H115 C15 H215 107.900 3.000 -SXC H115 C15 C14 109.470 3.000 -SXC H215 C15 C14 109.470 3.000 -SXC C15 C14 H114 109.470 3.000 -SXC C15 C14 H214 109.470 3.000 -SXC C15 C14 C13 111.000 3.000 -SXC H114 C14 H214 107.900 3.000 -SXC H114 C14 C13 109.470 3.000 -SXC H214 C14 C13 109.470 3.000 -SXC C14 C13 H113 109.470 3.000 -SXC C14 C13 H213 109.470 3.000 -SXC C14 C13 C4 109.470 3.000 -SXC H113 C13 H213 107.900 3.000 -SXC H113 C13 C4 109.470 3.000 -SXC H213 C13 C4 109.470 3.000 -SXC C13 C4 C5 120.000 3.000 -SXC C13 C4 C3 120.000 3.000 -SXC C5 C4 C3 120.000 3.000 -SXC C4 C5 H5 120.000 3.000 -SXC C4 C5 C6 120.000 3.000 -SXC H5 C5 C6 120.000 3.000 -SXC C5 C6 C10 120.000 3.000 -SXC C5 C6 C1 120.000 3.000 -SXC C10 C6 C1 120.000 3.000 -SXC C6 C10 H110 109.470 3.000 -SXC C6 C10 H210 109.470 3.000 -SXC C6 C10 S2 109.500 3.000 -SXC H110 C10 H210 107.900 3.000 -SXC H110 C10 S2 109.500 3.000 -SXC H210 C10 S2 109.500 3.000 -SXC C10 S2 HS2 109.500 3.000 -SXC C10 S2 C12 109.500 3.000 -SXC C10 S2 PD1 109.500 3.000 -SXC HS2 S2 C12 109.500 3.000 -SXC HS2 S2 PD1 109.500 3.000 -SXC C12 S2 PD1 109.500 3.000 -SXC S2 C12 H312 109.500 3.000 -SXC S2 C12 H212 109.500 3.000 -SXC S2 C12 H112 109.500 3.000 -SXC H312 C12 H212 109.470 3.000 -SXC H312 C12 H112 109.470 3.000 -SXC H212 C12 H112 109.470 3.000 -SXC C6 C1 PD1 120.000 3.000 -SXC C6 C1 C2 120.000 3.000 -SXC PD1 C1 C2 120.000 3.000 -SXC C1 PD1 BR1 118.612 3.000 -SXC C1 PD1 S1 94.120 3.000 -SXC C1 PD1 S2 94.381 3.000 -SXC S1 PD1 S2 112.669 3.000 -SXC BR1 PD1 S1 116.535 3.000 -SXC BR1 PD1 S2 116.541 3.000 -SXC C4 C3 H3 120.000 3.000 -SXC C4 C3 C2 120.000 3.000 -SXC H3 C3 C2 120.000 3.000 -SXC C3 C2 C7 120.000 3.000 -SXC C3 C2 C1 120.000 3.000 -SXC C7 C2 C1 120.000 3.000 -SXC C2 C7 H17 109.470 3.000 -SXC C2 C7 H27 109.470 3.000 -SXC C2 C7 S1 109.500 3.000 -SXC H17 C7 H27 107.900 3.000 -SXC H17 C7 S1 109.500 3.000 -SXC H27 C7 S1 109.500 3.000 -SXC C7 S1 HS1 109.500 3.000 -SXC C7 S1 C9 109.500 3.000 -SXC C7 S1 PD1 109.500 3.000 -SXC HS1 S1 C9 109.500 3.000 -SXC HS1 S1 PD1 109.500 3.000 -SXC C9 S1 PD1 109.500 3.000 -SXC S1 C9 H39 109.500 3.000 -SXC S1 C9 H29 109.500 3.000 -SXC S1 C9 H19 109.500 3.000 -SXC H39 C9 H29 109.470 3.000 -SXC H39 C9 H19 109.470 3.000 -SXC H29 C9 H19 109.470 3.000 +SXC PD1 C1 C6 119.8360 5.0 +SXC PD1 C1 C2 119.8360 5.0 +SXC PD1 S2 C12 109.47 5.0 +SXC PD1 S2 C10 109.47 5.0 +SXC PD1 S1 C7 109.47 5.0 +SXC PD1 S1 C9 109.47 5.0 +SXC C7 S1 C9 100.361 1.50 +SXC C12 S2 C10 100.361 1.50 +SXC O3 P1 O1 103.894 3.00 +SXC O3 P1 O2 112.101 1.50 +SXC O3 P1 C15 102.551 3.00 +SXC O1 P1 O2 110.822 3.00 +SXC O1 P1 C15 105.303 3.00 +SXC O2 P1 C15 110.433 3.00 +SXC P1 O1 C16 121.760 3.00 +SXC C6 C1 C2 120.328 3.00 +SXC C1 C2 C3 120.328 3.00 +SXC C1 C2 C7 118.707 3.00 +SXC C3 C2 C7 120.965 3.00 +SXC C2 C3 C4 120.410 2.58 +SXC C2 C3 H3 119.362 3.00 +SXC C4 C3 H3 120.228 1.50 +SXC C3 C4 C5 118.195 1.50 +SXC C3 C4 C13 120.903 2.77 +SXC C5 C4 C13 120.903 2.77 +SXC C4 C5 C6 120.410 2.58 +SXC C4 C5 H5 120.228 1.50 +SXC C6 C5 H5 119.362 3.00 +SXC C1 C6 C10 118.707 3.00 +SXC C1 C6 C5 120.328 3.00 +SXC C10 C6 C5 120.965 3.00 +SXC S1 C7 C2 112.564 3.00 +SXC S1 C7 H17 110.184 3.00 +SXC S1 C7 H27 110.184 3.00 +SXC C2 C7 H17 110.624 3.00 +SXC C2 C7 H27 110.624 3.00 +SXC H17 C7 H27 106.943 3.00 +SXC S1 C9 H19 109.456 1.50 +SXC S1 C9 H29 109.456 1.50 +SXC S1 C9 H39 109.456 1.50 +SXC H19 C9 H29 109.569 2.44 +SXC H19 C9 H39 109.569 2.44 +SXC H29 C9 H39 109.569 2.44 +SXC S2 C10 C6 112.564 3.00 +SXC S2 C10 H110 110.184 3.00 +SXC S2 C10 H210 110.184 3.00 +SXC C6 C10 H110 110.624 3.00 +SXC C6 C10 H210 110.624 3.00 +SXC H110 C10 H210 106.943 3.00 +SXC S2 C12 H112 109.456 1.50 +SXC S2 C12 H212 109.456 1.50 +SXC S2 C12 H312 109.456 1.50 +SXC H112 C12 H212 109.569 2.44 +SXC H112 C12 H312 109.569 2.44 +SXC H212 C12 H312 109.569 2.44 +SXC C4 C13 C14 113.704 3.00 +SXC C4 C13 H113 108.827 1.50 +SXC C4 C13 H213 108.827 1.50 +SXC C14 C13 H113 108.780 1.50 +SXC C14 C13 H213 108.780 1.50 +SXC H113 C13 H213 107.579 1.53 +SXC C13 C14 C15 113.251 3.00 +SXC C13 C14 H114 108.800 1.50 +SXC C13 C14 H214 108.800 1.50 +SXC C15 C14 H114 109.074 1.50 +SXC C15 C14 H214 109.074 1.50 +SXC H114 C14 H214 107.693 2.03 +SXC C14 C15 P1 111.429 3.00 +SXC C14 C15 H115 108.411 1.50 +SXC C14 C15 H215 108.411 1.50 +SXC P1 C15 H115 108.573 2.05 +SXC P1 C15 H215 108.573 2.05 +SXC H115 C15 H215 107.607 1.50 +SXC O1 C16 C17 110.531 3.00 +SXC O1 C16 H116 109.466 1.50 +SXC O1 C16 H216 109.466 1.50 +SXC C17 C16 H116 109.562 1.61 +SXC C17 C16 H216 109.562 1.61 +SXC H116 C16 H216 108.207 1.50 +SXC C16 C17 H117 109.469 1.83 +SXC C16 C17 H217 109.469 1.83 +SXC C16 C17 H317 109.469 1.83 +SXC H117 C17 H217 109.425 1.50 +SXC H117 C17 H317 109.425 1.50 +SXC H217 C17 H317 109.425 1.50 +SXC P1 O3 C161 121.776 1.50 +SXC O3 C161 C19 119.268 3.00 +SXC O3 C161 C20 119.268 3.00 +SXC C19 C161 C20 121.463 1.50 +SXC C18 C171 C21 122.200 1.50 +SXC C18 C171 N1 118.900 1.50 +SXC C21 C171 N1 118.900 1.50 +SXC C171 C18 C19 118.936 1.50 +SXC C171 C18 H24 120.910 1.50 +SXC C19 C18 H24 120.154 1.50 +SXC C161 C19 C18 119.232 1.50 +SXC C161 C19 H25 120.610 1.50 +SXC C18 C19 H25 120.158 1.50 +SXC C161 C20 C21 119.232 1.50 +SXC C161 C20 H26 120.610 1.50 +SXC C21 C20 H26 120.158 1.50 +SXC C20 C21 C171 118.936 1.50 +SXC C20 C21 H271 120.154 1.50 +SXC C171 C21 H271 120.910 1.50 +SXC C171 N1 O4 118.248 1.50 +SXC C171 N1 O5 118.248 1.50 +SXC O4 N1 O5 123.504 1.50 +SXC S1 PD1 BR1 90.0 5.0 +SXC S1 PD1 S2 180.0 5.0 +SXC S1 PD1 C1 90.0 5.0 +SXC BR1 PD1 S2 90.0 5.0 +SXC BR1 PD1 C1 180.0 5.0 +SXC S2 PD1 C1 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -364,37 +419,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -SXC var_1 O5 N1 C171 C21 0.239 20.000 1 -SXC CONST_1 N1 C171 C18 C19 180.000 0.000 0 -SXC CONST_2 C171 C18 C19 C161 0.000 0.000 0 -SXC CONST_3 N1 C171 C21 C20 180.000 0.000 0 -SXC CONST_4 C171 C21 C20 C161 0.000 0.000 0 -SXC CONST_5 C21 C20 C161 O3 180.000 0.000 0 -SXC CONST_6 C20 C161 C19 C18 0.000 0.000 0 -SXC var_2 C20 C161 O3 P1 88.984 20.000 1 -SXC var_3 C161 O3 P1 C15 177.066 20.000 1 -SXC var_4 O3 P1 O1 C16 152.852 20.000 1 -SXC var_5 P1 O1 C16 C17 175.498 20.000 1 -SXC var_6 O1 C16 C17 H117 -179.989 20.000 3 -SXC var_7 O3 P1 C15 C14 -174.829 20.000 1 -SXC var_8 P1 C15 C14 C13 174.697 20.000 3 -SXC var_9 C15 C14 C13 C4 -179.999 20.000 3 -SXC var_10 C14 C13 C4 C3 90.002 20.000 2 -SXC CONST_7 C13 C4 C5 C6 180.000 0.000 0 -SXC CONST_8 C4 C5 C6 C1 0.000 0.000 0 -SXC var_11 C5 C6 C10 S2 159.695 20.000 2 -SXC var_12 C6 C10 S2 C12 -76.408 20.000 1 -SXC var_13 C10 S2 C12 H112 154.945 20.000 1 -SXC CONST_9 C5 C6 C1 PD1 180.000 0.000 0 -SXC CONST_10 C6 C1 C2 C3 0.000 0.000 0 -SXC var_14 C6 C1 PD1 BR1 -101.787 20.000 1 -SXC var_15 C1 PD1 S1 C7 26.163 20.000 1 -SXC var_16 C1 PD1 S2 C10 -25.691 20.000 1 -SXC CONST_11 C13 C4 C3 C2 180.000 0.000 0 -SXC CONST_12 C4 C3 C2 C7 180.000 0.000 0 -SXC var_17 C3 C2 C7 S1 -158.424 20.000 2 -SXC var_18 C2 C7 S1 C9 -128.702 20.000 1 -SXC var_19 C7 S1 C9 H19 46.844 20.000 1 +SXC const_0 C4 C5 C6 C10 180.000 0.0 1 +SXC sp2_sp3_1 C1 C6 C10 S2 -90.000 20.0 6 +SXC sp3_sp3_1 C4 C13 C14 C15 180.000 10.0 3 +SXC sp3_sp3_2 C13 C14 C15 P1 180.000 10.0 3 +SXC sp3_sp3_3 O1 C16 C17 H117 180.000 10.0 3 +SXC sp3_sp3_4 C2 C7 S1 C9 180.000 10.0 3 +SXC sp3_sp3_5 H19 C9 S1 C7 180.000 10.0 3 +SXC sp2_sp2_1 C19 C161 O3 P1 180.000 5.0 2 +SXC const_1 O3 C161 C19 C18 180.000 0.0 1 +SXC const_2 O3 C161 C20 C21 180.000 0.0 1 +SXC const_3 N1 C171 C18 C19 180.000 0.0 1 +SXC const_4 N1 C171 C21 C20 180.000 0.0 1 +SXC sp2_sp2_2 C18 C171 N1 O4 180.000 5.0 2 +SXC const_5 C171 C18 C19 C161 0.000 0.0 1 +SXC const_6 C161 C20 C21 C171 0.000 0.0 1 +SXC sp3_sp3_6 C6 C10 S2 C12 180.000 10.0 3 +SXC sp3_sp3_7 H112 C12 S2 C10 180.000 10.0 3 +SXC sp3_sp3_8 C14 C15 P1 O3 180.000 10.0 3 +SXC sp2_sp3_2 O1 P1 O3 C161 180.000 20.0 3 +SXC sp3_sp3_9 C16 O1 P1 O3 180.000 10.0 3 +SXC sp3_sp3_10 C17 C16 O1 P1 180.000 10.0 3 +SXC const_7 C2 C1 C6 C10 180.000 0.0 1 +SXC const_8 C6 C1 C2 C7 180.000 0.0 1 +SXC sp2_sp3_3 C1 C2 C7 S1 -90.000 20.0 6 +SXC const_9 C7 C2 C3 C4 180.000 0.0 1 +SXC const_10 C2 C3 C4 C13 180.000 0.0 1 +SXC const_11 C13 C4 C5 C6 180.000 0.0 1 +SXC sp2_sp3_4 C3 C4 C13 C14 -90.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -404,39 +456,70 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -SXC chir_01 S1 PD1 C7 C9 negativ -SXC chir_02 S2 PD1 C10 C12 negativ +SXC chir_1 P1 O3 O1 O2 negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -SXC plan-1 C1 0.020 -SXC plan-1 PD1 0.020 -SXC plan-1 C2 0.020 -SXC plan-1 C6 0.020 -SXC plan-1 C3 0.020 -SXC plan-1 C4 0.020 -SXC plan-1 C5 0.020 -SXC plan-1 C7 0.020 -SXC plan-1 H3 0.020 -SXC plan-1 C13 0.020 -SXC plan-1 H5 0.020 -SXC plan-1 C10 0.020 +SXC plan-4 PD1 0.060 +SXC plan-4 C1 0.060 +SXC plan-4 C6 0.060 +SXC plan-4 C2 0.060 +SXC plan-1 C1 0.020 +SXC plan-1 C10 0.020 +SXC plan-1 C13 0.020 +SXC plan-1 C2 0.020 +SXC plan-1 C3 0.020 +SXC plan-1 C4 0.020 +SXC plan-1 C5 0.020 +SXC plan-1 C6 0.020 +SXC plan-1 C7 0.020 +SXC plan-1 H3 0.020 +SXC plan-1 H5 0.020 SXC plan-2 C161 0.020 -SXC plan-2 O3 0.020 -SXC plan-2 C19 0.020 -SXC plan-2 C20 0.020 SXC plan-2 C171 0.020 -SXC plan-2 C18 0.020 -SXC plan-2 C21 0.020 -SXC plan-2 N1 0.020 -SXC plan-2 H24 0.020 -SXC plan-2 H25 0.020 -SXC plan-2 H26 0.020 +SXC plan-2 C18 0.020 +SXC plan-2 C19 0.020 +SXC plan-2 C20 0.020 +SXC plan-2 C21 0.020 +SXC plan-2 H24 0.020 +SXC plan-2 H25 0.020 +SXC plan-2 H26 0.020 SXC plan-2 H271 0.020 -SXC plan-3 N1 0.020 +SXC plan-2 N1 0.020 +SXC plan-2 O3 0.020 SXC plan-3 C171 0.020 -SXC plan-3 O4 0.020 -SXC plan-3 O5 0.020 +SXC plan-3 N1 0.020 +SXC plan-3 O4 0.020 +SXC plan-3 O5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +SXC ring-1 C1 NO +SXC ring-1 C2 NO +SXC ring-1 C3 NO +SXC ring-1 C4 NO +SXC ring-1 C5 NO +SXC ring-1 C6 NO +SXC ring-2 C161 YES +SXC ring-2 C171 YES +SXC ring-2 C18 YES +SXC ring-2 C19 YES +SXC ring-2 C20 YES +SXC ring-2 C21 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SXC acedrg 312 'dictionary generator' +SXC 'acedrg_database' 12 'data source' +SXC rdkit 2019.09.1 'Chemoinformatics tool' +SXC servalcat 0.4.93 'optimization tool' +SXC metalCoord 0.1.68 'metal coordination analysis' diff --git a/t/T2N.cif b/t/T2N.cif new file mode 100644 index 000000000..e20ad319f --- /dev/null +++ b/t/T2N.cif @@ -0,0 +1,74 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +T2N T2N 3,5-dioxa-7-thia-1-thionia-2$l^{2},4$l^{2},6$l^{3},8$l^{2}-tetraferrabicyclo[4.2.0]octane NON-POLYMER 4 0 . + +data_comp_T2N +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +T2N O1 O1 O O -2.00 15.434 -4.293 5.463 +T2N O2 O2 O O -2.00 14.392 -5.001 2.627 +T2N S2 S2 S S -2.00 15.020 -1.655 3.259 +T2N S3 S3 S S -2.00 11.556 -3.211 3.488 +T2N FE1 FE1 FE FE 0.00 15.502 -5.572 4.060 +T2N FE2 FE2 FE FE 0.00 16.334 -2.735 4.851 +T2N FE3 FE3 FE FE 0.00 13.607 -3.288 2.385 +T2N FE4 FE4 FE FE 0.00 13.029 -1.696 4.468 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +T2N O1 FE1 SING 1.9 0.1 1.9 0.1 +T2N O1 FE2 SING 1.9 0.1 1.9 0.1 +T2N O2 FE1 SING 1.9 0.1 1.9 0.1 +T2N O2 FE3 SING 1.9 0.1 1.9 0.1 +T2N S2 FE2 SING 2.33 0.06 2.33 0.06 +T2N S2 FE3 SING 2.33 0.06 2.33 0.06 +T2N S2 FE4 SING 2.33 0.06 2.33 0.06 +T2N S3 FE3 SING 2.33 0.06 2.33 0.06 +T2N S3 FE4 SING 2.33 0.06 2.33 0.06 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +T2N acedrg 311 'dictionary generator' +T2N 'acedrg_database' 12 'data source' +T2N rdkit 2019.09.1 'Chemoinformatics tool' +T2N metalCoord 0.1.63 'metal coordination analysis' +T2N servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +T2N O1 FE1 O2 109.47 5.0 +T2N O1 FE2 S2 109.47 5.0 +T2N O2 FE3 S2 109.47 5.0 +T2N O2 FE3 S3 109.47 5.0 +T2N S2 FE3 S3 109.47 5.0 +T2N S2 FE4 S3 109.47 5.0 diff --git a/t/T7K.cif b/t/T7K.cif new file mode 100644 index 000000000..9c7789a4e --- /dev/null +++ b/t/T7K.cif @@ -0,0 +1,484 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +T7K T7K "neutral Yb(III)-caged complex" NON-POLYMER 61 32 . + +data_comp_T7K +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +T7K YB YB YB YB 3.00 3.207 -30.987 55.620 +T7K C4 C4 C CH2 0 5.115 -30.090 57.813 +T7K C2 C2 C CH2 0 6.159 -32.250 54.735 +T7K C3 C3 C CH2 0 6.003 -30.826 56.792 +T7K C1 C1 C CH2 0 5.260 -32.436 53.511 +T7K C7 C7 C CH2 0 4.111 -28.799 52.915 +T7K C6 C6 C CH2 0 4.271 -27.975 55.259 +T7K C8 C8 C CH2 0 4.917 -30.070 52.699 +T7K C12 C12 C CH2 0 5.114 -33.185 56.764 +T7K C16 C16 C CH2 0 2.038 -28.136 54.100 +T7K C13 C13 C C 0 1.312 -29.807 57.322 +T7K C9 C9 C C 0 1.973 -32.178 53.203 +T7K C5 C5 C CH2 0 3.922 -28.124 56.747 +T7K C11 C11 C C 0 3.783 -33.157 57.509 +T7K O3 O3 O O 0 3.778 -33.604 58.676 +T7K N1 N1 N N30 1 4.298 -31.338 53.195 +T7K O2 O2 O OC -1 2.216 -32.525 54.370 +T7K O1 O1 O O 0 0.843 -32.109 52.676 +T7K C01 C01 C CR6 0 1.797 -26.752 53.507 +T7K C02 C02 C CR16 0 1.827 -25.613 54.303 +T7K C03 C03 C CR16 0 1.593 -24.354 53.776 +T7K C04 C04 C CR6 0 1.291 -24.211 52.434 +T7K C05 C05 C CR16 0 1.232 -25.335 51.626 +T7K C06 C06 C CR16 0 1.468 -26.588 52.167 +T7K C10 C10 C CH2 0 3.172 -31.814 52.373 +T7K C14 C14 C CH2 0 2.639 -29.767 58.103 +T7K N2 N2 N N30 1 5.421 -31.958 56.003 +T7K N3 N3 N N30 1 3.834 -29.525 57.276 +T7K N4 N4 N N30 1 3.425 -28.671 54.237 +T7K O01 O01 O OH1 0 1.062 -22.947 51.958 +T7K O4 O4 O OC -1 2.791 -32.694 56.909 +T7K O6 O6 O OC -1 1.287 -30.368 56.201 +T7K O5 O5 O O 0 0.331 -29.266 57.875 +T7K H1 H1 H H 0 5.647 -29.365 58.206 +T7K H2 H2 H H 0 4.919 -30.715 58.542 +T7K H3 H3 H H 0 6.788 -31.525 54.541 +T7K H4 H4 H H 0 6.697 -33.064 54.847 +T7K H5 H5 H H 0 6.791 -31.161 57.272 +T7K H6 H6 H H 0 6.328 -30.144 56.166 +T7K H7 H7 H H 0 4.756 -33.268 53.648 +T7K H8 H8 H H 0 5.838 -32.580 52.730 +T7K H9 H9 H H 0 3.443 -28.753 52.199 +T7K H10 H10 H H 0 4.712 -28.032 52.791 +T7K H11 H11 H H 0 5.196 -28.288 55.154 +T7K H12 H12 H H 0 4.279 -27.017 55.050 +T7K H13 H13 H H 0 5.786 -29.939 53.130 +T7K H14 H14 H H 0 5.090 -30.160 51.736 +T7K H15 H15 H H 0 5.094 -33.954 56.159 +T7K H16 H16 H H 0 5.830 -33.349 57.410 +T7K H17 H17 H H 0 1.521 -28.788 53.555 +T7K H18 H18 H H 0 1.619 -28.141 54.993 +T7K H19 H19 H H 0 3.068 -27.665 56.899 +T7K H20 H20 H H 0 4.594 -27.629 57.262 +T7K H21 H21 H H 0 2.037 -25.695 55.220 +T7K H22 H22 H H 0 1.635 -23.594 54.331 +T7K H23 H23 H H 0 1.028 -25.248 50.711 +T7K H24 H24 H H 0 1.431 -27.345 51.604 +T7K H25 H25 H H 0 2.903 -31.127 51.731 +T7K H26 H26 H H 0 3.444 -32.598 51.854 +T7K H27 H27 H H 0 2.731 -30.620 58.573 +T7K H28 H28 H H 0 2.577 -29.070 58.787 +T7K H29 H29 H H 0 0.880 -22.925 51.118 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +T7K C4 C(CHHN)(NCC)(H)2 +T7K C2 C(CHHN)(NCC)(H)2 +T7K C3 C(CHHN)(NCC)(H)2 +T7K C1 C(CHHN)(NCC)(H)2 +T7K C7 C(CHHN)(NCC)(H)2 +T7K C6 C(CHHN)(NCC)(H)2 +T7K C8 C(CHHN)(NCC)(H)2 +T7K C12 C(COO)(NCC)(H)2 +T7K C16 C(C[6a]C[6a]2)(NCC)(H)2 +T7K C13 C(CHHN)(O)2 +T7K C9 C(CHHN)(O)2 +T7K C5 C(CHHN)(NCC)(H)2 +T7K C11 C(CHHN)(O)2 +T7K O3 O(CCO) +T7K N1 N(CCHH)3 +T7K O2 O(CCO) +T7K O1 O(CCO) +T7K C01 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +T7K C02 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +T7K C03 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +T7K C04 C[6a](C[6a]C[6a]H)2(OH){1|C<3>,2|H<1>} +T7K C05 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +T7K C06 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +T7K C10 C(COO)(NCC)(H)2 +T7K C14 C(COO)(NCC)(H)2 +T7K N2 N(CCHH)3 +T7K N3 N(CCHH)3 +T7K N4 N(CC[6a]HH)(CCHH)2 +T7K O01 O(C[6a]C[6a]2)(H) +T7K O4 O(CCO) +T7K O6 O(CCO) +T7K O5 O(CCO) +T7K H1 H(CCHN) +T7K H2 H(CCHN) +T7K H3 H(CCHN) +T7K H4 H(CCHN) +T7K H5 H(CCHN) +T7K H6 H(CCHN) +T7K H7 H(CCHN) +T7K H8 H(CCHN) +T7K H9 H(CCHN) +T7K H10 H(CCHN) +T7K H11 H(CCHN) +T7K H12 H(CCHN) +T7K H13 H(CCHN) +T7K H14 H(CCHN) +T7K H15 H(CCHN) +T7K H16 H(CCHN) +T7K H17 H(CC[6a]HN) +T7K H18 H(CC[6a]HN) +T7K H19 H(CCHN) +T7K H20 H(CCHN) +T7K H21 H(C[6a]C[6a]2) +T7K H22 H(C[6a]C[6a]2) +T7K H23 H(C[6a]C[6a]2) +T7K H24 H(C[6a]C[6a]2) +T7K H25 H(CCHN) +T7K H26 H(CCHN) +T7K H27 H(CCHN) +T7K H28 H(CCHN) +T7K H29 H(OC[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +T7K YB N2 SINGLE n 2.35 0.08 2.35 0.08 +T7K N1 YB SINGLE n 2.580 0.04 2.580 0.04 +T7K YB N3 SINGLE n 2.35 0.08 2.35 0.08 +T7K N4 YB SINGLE n 2.35 0.08 2.35 0.08 +T7K YB O2 SINGLE n 2.17 0.07 2.17 0.07 +T7K YB O4 SINGLE n 2.17 0.07 2.17 0.07 +T7K YB O6 SINGLE n 2.17 0.07 2.17 0.07 +T7K C4 C3 SINGLE n 1.515 0.0200 1.515 0.0200 +T7K C4 N3 SINGLE n 1.473 0.0126 1.473 0.0126 +T7K C2 C1 SINGLE n 1.515 0.0200 1.515 0.0200 +T7K C2 N2 SINGLE n 1.473 0.0126 1.473 0.0126 +T7K C3 N2 SINGLE n 1.473 0.0126 1.473 0.0126 +T7K C1 N1 SINGLE n 1.473 0.0126 1.473 0.0126 +T7K C7 C8 SINGLE n 1.515 0.0200 1.515 0.0200 +T7K C7 N4 SINGLE n 1.470 0.0131 1.470 0.0131 +T7K C6 C5 SINGLE n 1.515 0.0200 1.515 0.0200 +T7K C6 N4 SINGLE n 1.470 0.0131 1.470 0.0131 +T7K C8 N1 SINGLE n 1.473 0.0126 1.473 0.0126 +T7K C12 C11 SINGLE n 1.518 0.0200 1.518 0.0200 +T7K C12 N2 SINGLE n 1.458 0.0102 1.458 0.0102 +T7K C16 C01 SINGLE n 1.513 0.0116 1.513 0.0116 +T7K C16 N4 SINGLE n 1.473 0.0100 1.473 0.0100 +T7K C13 C14 SINGLE n 1.518 0.0200 1.518 0.0200 +T7K C13 O6 SINGLE n 1.249 0.0161 1.249 0.0161 +T7K C13 O5 DOUBLE n 1.249 0.0161 1.249 0.0161 +T7K C9 O2 SINGLE n 1.249 0.0161 1.249 0.0161 +T7K C9 O1 DOUBLE n 1.249 0.0161 1.249 0.0161 +T7K C9 C10 SINGLE n 1.518 0.0200 1.518 0.0200 +T7K C5 N3 SINGLE n 1.473 0.0126 1.473 0.0126 +T7K C11 O3 DOUBLE n 1.249 0.0161 1.249 0.0161 +T7K C11 O4 SINGLE n 1.249 0.0161 1.249 0.0161 +T7K N1 C10 SINGLE n 1.458 0.0102 1.458 0.0102 +T7K C01 C02 DOUBLE y 1.388 0.0100 1.388 0.0100 +T7K C01 C06 SINGLE y 1.388 0.0100 1.388 0.0100 +T7K C02 C03 SINGLE y 1.385 0.0100 1.385 0.0100 +T7K C03 C04 DOUBLE y 1.383 0.0100 1.383 0.0100 +T7K C04 C05 SINGLE y 1.383 0.0100 1.383 0.0100 +T7K C04 O01 SINGLE n 1.365 0.0137 1.365 0.0137 +T7K C05 C06 DOUBLE y 1.385 0.0100 1.385 0.0100 +T7K C14 N3 SINGLE n 1.458 0.0102 1.458 0.0102 +T7K C4 H1 SINGLE n 1.092 0.0100 0.980 0.0176 +T7K C4 H2 SINGLE n 1.092 0.0100 0.980 0.0176 +T7K C2 H3 SINGLE n 1.092 0.0100 0.980 0.0176 +T7K C2 H4 SINGLE n 1.092 0.0100 0.980 0.0176 +T7K C3 H5 SINGLE n 1.092 0.0100 0.980 0.0176 +T7K C3 H6 SINGLE n 1.092 0.0100 0.980 0.0176 +T7K C1 H7 SINGLE n 1.092 0.0100 0.980 0.0176 +T7K C1 H8 SINGLE n 1.092 0.0100 0.980 0.0176 +T7K C7 H9 SINGLE n 1.092 0.0100 0.980 0.0176 +T7K C7 H10 SINGLE n 1.092 0.0100 0.980 0.0176 +T7K C6 H11 SINGLE n 1.092 0.0100 0.980 0.0176 +T7K C6 H12 SINGLE n 1.092 0.0100 0.980 0.0176 +T7K C8 H13 SINGLE n 1.092 0.0100 0.980 0.0176 +T7K C8 H14 SINGLE n 1.092 0.0100 0.980 0.0176 +T7K C12 H15 SINGLE n 1.092 0.0100 0.978 0.0115 +T7K C12 H16 SINGLE n 1.092 0.0100 0.978 0.0115 +T7K C16 H17 SINGLE n 1.092 0.0100 0.991 0.0200 +T7K C16 H18 SINGLE n 1.092 0.0100 0.991 0.0200 +T7K C5 H19 SINGLE n 1.092 0.0100 0.980 0.0176 +T7K C5 H20 SINGLE n 1.092 0.0100 0.980 0.0176 +T7K C02 H21 SINGLE n 1.085 0.0150 0.944 0.0143 +T7K C03 H22 SINGLE n 1.085 0.0150 0.942 0.0174 +T7K C05 H23 SINGLE n 1.085 0.0150 0.942 0.0174 +T7K C06 H24 SINGLE n 1.085 0.0150 0.944 0.0143 +T7K C10 H25 SINGLE n 1.092 0.0100 0.978 0.0115 +T7K C10 H26 SINGLE n 1.092 0.0100 0.978 0.0115 +T7K C14 H27 SINGLE n 1.092 0.0100 0.978 0.0115 +T7K C14 H28 SINGLE n 1.092 0.0100 0.978 0.0115 +T7K O01 H29 SINGLE n 0.966 0.0059 0.858 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +T7K YB N2 C2 109.47 5.0 +T7K YB N2 C3 109.47 5.0 +T7K YB N2 C12 109.47 5.0 +T7K YB N1 C1 109.47 5.0 +T7K YB N1 C8 109.47 5.0 +T7K YB N1 C10 109.47 5.0 +T7K YB N3 C4 109.47 5.0 +T7K YB N3 C5 109.47 5.0 +T7K YB N3 C14 109.47 5.0 +T7K YB N4 C7 109.47 5.0 +T7K YB N4 C6 109.47 5.0 +T7K YB N4 C16 109.47 5.0 +T7K YB O2 C9 109.47 5.0 +T7K YB O4 C11 109.47 5.0 +T7K YB O6 C13 109.47 5.0 +T7K C3 C4 N3 112.692 3.00 +T7K C3 C4 H1 108.959 1.50 +T7K C3 C4 H2 108.959 1.50 +T7K N3 C4 H1 109.141 1.50 +T7K N3 C4 H2 109.141 1.50 +T7K H1 C4 H2 107.919 1.50 +T7K C1 C2 N2 112.692 3.00 +T7K C1 C2 H3 108.959 1.50 +T7K C1 C2 H4 108.959 1.50 +T7K N2 C2 H3 109.141 1.50 +T7K N2 C2 H4 109.141 1.50 +T7K H3 C2 H4 107.919 1.50 +T7K C4 C3 N2 112.692 3.00 +T7K C4 C3 H5 108.959 1.50 +T7K C4 C3 H6 108.959 1.50 +T7K N2 C3 H5 109.141 1.50 +T7K N2 C3 H6 109.141 1.50 +T7K H5 C3 H6 107.919 1.50 +T7K C2 C1 N1 112.692 3.00 +T7K C2 C1 H7 108.959 1.50 +T7K C2 C1 H8 108.959 1.50 +T7K N1 C1 H7 109.141 1.50 +T7K N1 C1 H8 109.141 1.50 +T7K H7 C1 H8 107.919 1.50 +T7K C8 C7 N4 113.357 3.00 +T7K C8 C7 H9 108.959 1.50 +T7K C8 C7 H10 108.959 1.50 +T7K N4 C7 H9 109.020 1.50 +T7K N4 C7 H10 109.020 1.50 +T7K H9 C7 H10 107.919 1.50 +T7K C5 C6 N4 113.357 3.00 +T7K C5 C6 H11 108.959 1.50 +T7K C5 C6 H12 108.959 1.50 +T7K N4 C6 H11 109.020 1.50 +T7K N4 C6 H12 109.020 1.50 +T7K H11 C6 H12 107.919 1.50 +T7K C7 C8 N1 112.692 3.00 +T7K C7 C8 H13 108.959 1.50 +T7K C7 C8 H14 108.959 1.50 +T7K N1 C8 H13 109.141 1.50 +T7K N1 C8 H14 109.141 1.50 +T7K H13 C8 H14 107.919 1.50 +T7K C11 C12 N2 113.086 1.50 +T7K C11 C12 H15 108.753 1.50 +T7K C11 C12 H16 108.753 1.50 +T7K N2 C12 H15 108.858 1.50 +T7K N2 C12 H16 108.858 1.50 +T7K H15 C12 H16 107.736 1.69 +T7K C01 C16 N4 113.238 2.75 +T7K C01 C16 H17 108.995 1.50 +T7K C01 C16 H18 108.995 1.50 +T7K N4 C16 H17 108.917 1.50 +T7K N4 C16 H18 108.917 1.50 +T7K H17 C16 H18 107.886 1.50 +T7K C14 C13 O6 117.195 2.24 +T7K C14 C13 O5 117.195 2.24 +T7K O6 C13 O5 125.611 1.50 +T7K O2 C9 O1 125.611 1.50 +T7K O2 C9 C10 117.195 2.24 +T7K O1 C9 C10 117.195 2.24 +T7K C6 C5 N3 112.692 3.00 +T7K C6 C5 H19 108.959 1.50 +T7K C6 C5 H20 108.959 1.50 +T7K N3 C5 H19 109.141 1.50 +T7K N3 C5 H20 109.141 1.50 +T7K H19 C5 H20 107.919 1.50 +T7K C12 C11 O3 117.195 2.24 +T7K C12 C11 O4 117.195 2.24 +T7K O3 C11 O4 125.611 1.50 +T7K C1 N1 C8 113.009 3.00 +T7K C1 N1 C10 112.224 3.00 +T7K C8 N1 C10 112.224 3.00 +T7K C16 C01 C02 120.830 1.50 +T7K C16 C01 C06 120.830 1.50 +T7K C02 C01 C06 118.340 1.50 +T7K C01 C02 C03 121.331 1.50 +T7K C01 C02 H21 119.457 1.50 +T7K C03 C02 H21 119.212 1.50 +T7K C02 C03 C04 119.732 1.50 +T7K C02 C03 H22 120.208 1.50 +T7K C04 C03 H22 120.060 1.50 +T7K C03 C04 C05 119.535 1.50 +T7K C03 C04 O01 120.233 3.00 +T7K C05 C04 O01 120.233 3.00 +T7K C04 C05 C06 119.732 1.50 +T7K C04 C05 H23 120.060 1.50 +T7K C06 C05 H23 120.208 1.50 +T7K C01 C06 C05 121.331 1.50 +T7K C01 C06 H24 119.457 1.50 +T7K C05 C06 H24 119.212 1.50 +T7K C9 C10 N1 113.086 1.50 +T7K C9 C10 H25 108.753 1.50 +T7K C9 C10 H26 108.753 1.50 +T7K N1 C10 H25 108.858 1.50 +T7K N1 C10 H26 108.858 1.50 +T7K H25 C10 H26 107.736 1.69 +T7K C13 C14 N3 113.086 1.50 +T7K C13 C14 H27 108.753 1.50 +T7K C13 C14 H28 108.753 1.50 +T7K N3 C14 H27 108.858 1.50 +T7K N3 C14 H28 108.858 1.50 +T7K H27 C14 H28 107.736 1.69 +T7K C2 N2 C3 113.009 3.00 +T7K C2 N2 C12 112.224 3.00 +T7K C3 N2 C12 112.224 3.00 +T7K C4 N3 C5 113.009 3.00 +T7K C4 N3 C14 112.224 3.00 +T7K C5 N3 C14 112.224 3.00 +T7K C7 N4 C6 111.685 3.00 +T7K C7 N4 C16 110.852 1.89 +T7K C6 N4 C16 110.852 1.89 +T7K C04 O01 H29 109.970 3.00 +T7K N2 YB N3 90.0 5.0 +T7K N2 YB N4 90.0 5.0 +T7K N2 YB O2 90.0 5.0 +T7K N2 YB O4 90.0 5.0 +T7K N2 YB O6 180.0 5.0 +T7K N3 YB N4 90.0 5.0 +T7K N3 YB O2 180.0 5.0 +T7K N3 YB O4 90.0 5.0 +T7K N3 YB O6 90.0 5.0 +T7K N4 YB O2 90.0 5.0 +T7K N4 YB O4 180.0 5.0 +T7K N4 YB O6 90.0 5.0 +T7K O2 YB O4 90.0 5.0 +T7K O2 YB O6 90.0 5.0 +T7K O4 YB O6 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +T7K sp3_sp3_1 N2 C3 C4 N3 180.000 10.0 3 +T7K sp3_sp3_2 C3 C4 N3 C5 -60.000 10.0 3 +T7K sp2_sp3_1 O2 C9 C10 N1 120.000 20.0 6 +T7K sp3_sp3_3 C6 C5 N3 C4 180.000 10.0 3 +T7K sp3_sp3_4 C9 C10 N1 C1 -60.000 10.0 3 +T7K const_0 C16 C01 C02 C03 180.000 0.0 1 +T7K const_1 C16 C01 C06 C05 180.000 0.0 1 +T7K const_2 C01 C02 C03 C04 0.000 0.0 1 +T7K const_3 C02 C03 C04 O01 180.000 0.0 1 +T7K sp3_sp3_5 C1 C2 N2 C3 -60.000 10.0 3 +T7K sp3_sp3_6 N1 C1 C2 N2 180.000 10.0 3 +T7K const_4 O01 C04 C05 C06 180.000 0.0 1 +T7K sp2_sp2_1 C03 C04 O01 H29 180.000 5.0 2 +T7K const_5 C04 C05 C06 C01 0.000 0.0 1 +T7K sp3_sp3_7 C13 C14 N3 C4 -60.000 10.0 3 +T7K sp3_sp3_8 C4 C3 N2 C2 180.000 10.0 3 +T7K sp3_sp3_9 C2 C1 N1 C8 -60.000 10.0 3 +T7K sp3_sp3_10 C8 C7 N4 C6 -60.000 10.0 3 +T7K sp3_sp3_11 N4 C7 C8 N1 180.000 10.0 3 +T7K sp3_sp3_12 N3 C5 C6 N4 180.000 10.0 3 +T7K sp3_sp3_13 C5 C6 N4 C7 180.000 10.0 3 +T7K sp3_sp3_14 C7 C8 N1 C1 180.000 10.0 3 +T7K sp2_sp3_2 O3 C11 C12 N2 120.000 20.0 6 +T7K sp3_sp3_15 C11 C12 N2 C2 -60.000 10.0 3 +T7K sp2_sp3_3 C02 C01 C16 N4 -90.000 20.0 6 +T7K sp3_sp3_16 C01 C16 N4 C7 -60.000 10.0 3 +T7K sp2_sp3_4 O6 C13 C14 N3 120.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +T7K chir_1 N1 C10 C1 C8 both +T7K chir_2 N2 C12 C2 C3 both +T7K chir_3 N3 C14 C4 C5 both +T7K chir_4 N4 C7 C6 C16 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +T7K plan-1 C01 0.020 +T7K plan-1 C02 0.020 +T7K plan-1 C03 0.020 +T7K plan-1 C04 0.020 +T7K plan-1 C05 0.020 +T7K plan-1 C06 0.020 +T7K plan-1 C16 0.020 +T7K plan-1 H21 0.020 +T7K plan-1 H22 0.020 +T7K plan-1 H23 0.020 +T7K plan-1 H24 0.020 +T7K plan-1 O01 0.020 +T7K plan-2 C13 0.020 +T7K plan-2 C14 0.020 +T7K plan-2 O5 0.020 +T7K plan-2 O6 0.020 +T7K plan-3 C10 0.020 +T7K plan-3 C9 0.020 +T7K plan-3 O1 0.020 +T7K plan-3 O2 0.020 +T7K plan-4 C11 0.020 +T7K plan-4 C12 0.020 +T7K plan-4 O3 0.020 +T7K plan-4 O4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +T7K ring-1 C01 YES +T7K ring-1 C02 YES +T7K ring-1 C03 YES +T7K ring-1 C04 YES +T7K ring-1 C05 YES +T7K ring-1 C06 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +T7K acedrg 311 'dictionary generator' +T7K 'acedrg_database' 12 'data source' +T7K rdkit 2019.09.1 'Chemoinformatics tool' +T7K servalcat 0.4.93 'optimization tool' +T7K metalCoord 0.1.63 'metal coordination analysis' diff --git a/t/T7R.cif b/t/T7R.cif new file mode 100644 index 000000000..b38ae0a1f --- /dev/null +++ b/t/T7R.cif @@ -0,0 +1,599 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +T7R T7R "tungsten cofactor" NON-POLYMER 70 50 . + +data_comp_T7R +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +T7R W1 W1 W W 8.00 139.390 109.932 92.020 +T7R C1 C1 C CH2 0 143.937 109.999 94.752 +T7R C2 C2 C CH1 0 140.326 114.302 91.497 +T7R C3 C3 C CR66 0 142.587 115.374 91.432 +T7R C4 C4 C CH1 0 143.192 108.735 94.318 +T7R C5 C5 C CR6 0 143.983 115.339 91.066 +T7R C6 C6 C CR6 0 141.788 108.920 93.762 +T7R O2 O2 O O -1 139.903 108.915 90.719 +T7R O3 O3 O O -1 137.744 109.743 91.522 +T7R O4 O4 O O2 0 139.991 115.067 93.842 +T7R O5 O5 O O 0 142.747 114.054 97.531 +T7R O6 O6 O OP -1 140.817 114.927 98.909 +T7R C10 C10 C CH1 0 140.919 106.992 95.169 +T7R C14 C14 C CR66 0 140.423 106.891 97.624 +T7R C15 C15 C CR6 0 139.505 107.068 98.724 +T7R C19 C19 C CR6 0 141.188 106.024 100.108 +T7R C24 C24 C CR66 0 141.671 106.282 97.865 +T7R C28 C28 C CH1 0 142.409 106.701 95.537 +T7R C8 C8 C CR6 0 140.776 108.093 94.107 +T7R N12 N12 N NR16 0 140.101 107.309 96.341 +T7R N17 N17 N NR16 0 139.958 106.598 99.952 +T7R N20 N20 N NH2 0 141.532 105.611 101.325 +T7R N23 N23 N NRD6 0 142.048 105.862 99.099 +T7R N25 N25 N NR16 0 142.577 106.117 96.863 +T7R O16 O16 O O 0 138.388 107.571 98.641 +T7R O29 O29 O O2 0 143.192 107.908 95.499 +T7R O31 O31 O O 0 145.998 111.572 96.520 +T7R O32 O32 O OP -1 147.751 110.170 95.359 +T7R O33 O33 O OP -1 146.349 111.787 94.016 +T7R O34 O34 O O2 0 145.328 109.682 94.998 +T7R P30 P30 P P 0 146.407 110.872 95.232 +T7R S7 S7 S S1 -1 141.434 110.115 92.635 +T7R S9 S9 S S1 -1 139.287 108.252 93.355 +T7R C11 C11 C CH2 0 140.590 113.390 95.372 +T7R C41 C41 C CH1 0 139.555 113.777 94.317 +T7R C61 C61 C CR6 0 139.400 112.724 93.233 +T7R C7 C7 C CR6 0 144.059 117.666 91.716 +T7R C9 C9 C CR66 0 142.034 116.577 91.912 +T7R C27 C27 C CH1 0 139.901 115.454 92.458 +T7R C81 C81 C CR6 0 139.776 112.952 91.962 +T7R N1 N1 N NR16 0 141.778 114.251 91.315 +T7R N2 N2 N NR16 0 144.664 116.540 91.231 +T7R N3 N3 N NH2 0 144.799 118.764 91.843 +T7R N4 N4 N NRD6 0 142.770 117.706 92.064 +T7R N5 N5 N NR16 0 140.729 116.642 92.296 +T7R O1 O1 O O 0 144.575 114.361 90.621 +T7R O7 O7 O OP -1 140.920 112.475 98.311 +T7R O8 O8 O O2 0 140.432 114.223 96.544 +T7R P1 P1 P P 0 141.276 113.895 97.891 +T7R S71 S71 S S1 -1 138.726 111.230 93.591 +T7R S91 S91 S S1 -1 139.608 111.718 90.841 +T7R H1 H1 H H 0 143.522 110.357 95.567 +T7R H2 H2 H H 0 143.870 110.681 94.050 +T7R H3 H3 H H 0 139.917 114.504 90.617 +T7R H4 H4 H H 0 143.731 108.291 93.610 +T7R H8 H8 H H 0 140.565 106.156 94.772 +T7R H10 H10 H H 0 142.779 106.061 94.879 +T7R H11 H11 H H 0 139.374 107.777 96.242 +T7R H13 H13 H H 0 139.431 106.680 100.652 +T7R H14 H14 H H 0 142.316 105.238 101.459 +T7R H15 H15 H H 0 140.981 105.707 102.002 +T7R H5 H5 H H 0 143.298 105.632 97.027 +T7R H19 H19 H H 0 141.490 113.502 94.997 +T7R H20 H20 H H 0 140.476 112.447 95.614 +T7R H21 H21 H H 0 138.673 113.876 94.765 +T7R H23 H23 H H 0 138.965 115.707 92.260 +T7R H25 H25 H H 0 142.160 113.493 91.123 +T7R H26 H26 H H 0 145.517 116.571 91.018 +T7R H27 H27 H H 0 144.440 119.504 92.152 +T7R H28 H28 H H 0 145.648 118.759 91.620 +T7R H29 H29 H H 0 140.376 117.438 92.449 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +T7R C1 C(C[6]C[6]O[6]H)(OP)(H)2 +T7R C2 C[6,6](C[6,6]N[6]O[6]H)(N[6]C[6,6a]H)(C[6]C[6]S)(H){1|C<4>,1|H<1>,1|S<1>,2|C<3>} +T7R C3 C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]O)(N[6]C[6,6]H){1|C<4>,2|C<3>,3|H<1>} +T7R C4 C[6](O[6]C[6,6])(C[6]C[6]S)(CHHO)(H){1|C<4>,1|H<1>,1|N<3>,1|S<1>} +T7R C5 C[6a](C[6,6a]C[6,6a]N[6])(N[6a]C[6a]H)(O){1|C<4>,1|H<1>,1|N<2>,2|N<3>} +T7R C6 C[6](C[6]C[6,6]S)(C[6]O[6]CH)(S){1|C<4>,1|H<1>,1|N<3>} +T7R O2 O +T7R O3 O +T7R O4 O[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]CH){1|N<3>,1|S<1>,2|C<3>,2|H<1>} +T7R O5 O(PO3) +T7R O6 O(PO3) +T7R C10 C[6,6](C[6,6]N[6]O[6]H)(N[6]C[6,6a]H)(C[6]C[6]S)(H){1|C<4>,1|H<1>,1|S<1>,2|C<3>} +T7R C14 C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]O)(N[6]C[6,6]H){1|C<4>,2|C<3>,3|H<1>} +T7R C15 C[6a](C[6,6a]C[6,6a]N[6])(N[6a]C[6a]H)(O){1|C<4>,1|H<1>,1|N<2>,2|N<3>} +T7R C19 C[6a](N[6a]C[6,6a])(N[6a]C[6a]H)(NHH){1|C<3>,1|N<3>,1|O<1>} +T7R C24 C[6,6a](C[6,6a]C[6a]N[6])(N[6]C[6,6]H)(N[6a]C[6a]){1|C<4>,1|O<1>,1|O<2>,2|H<1>,2|N<3>} +T7R C28 C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a]H)(O[6]C[6])(H){1|C<4>,1|N<2>,1|S<1>,2|C<3>,2|H<1>} +T7R C8 C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]S)(S){1|C<3>,1|C<4>,1|N<3>,1|O<2>,3|H<1>} +T7R N12 N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(H){1|C<3>,1|H<1>,1|N<2>,1|O<1>,1|O<2>,1|S<1>,2|N<3>} +T7R N17 N[6a](C[6a]C[6,6a]O)(C[6a]N[6a]N)(H){1|C<3>,1|N<3>} +T7R N20 N(C[6a]N[6a]2)(H)2 +T7R N23 N[6a](C[6,6a]C[6,6a]N[6])(C[6a]N[6a]N){1|C<3>,1|C<4>,1|N<3>,2|H<1>} +T7R N25 N[6](C[6,6a]C[6,6a]N[6a])(C[6,6]C[6,6]O[6]H)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>} +T7R O16 O(C[6a]C[6,6a]N[6a]) +T7R O29 O[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]CH){1|N<3>,1|S<1>,2|C<3>,2|H<1>} +T7R O31 O(PO3) +T7R O32 O(PO3) +T7R O33 O(PO3) +T7R O34 O(CC[6]HH)(PO3) +T7R P30 P(OC)(O)3 +T7R S7 S(C[6]C[6]2) +T7R S9 S(C[6]C[6,6]C[6]) +T7R C11 C(C[6]C[6]O[6]H)(OP)(H)2 +T7R C41 C[6](O[6]C[6,6])(C[6]C[6]S)(CHHO)(H){1|C<4>,1|H<1>,1|N<3>,1|S<1>} +T7R C61 C[6](C[6]C[6,6]S)(C[6]O[6]CH)(S){1|C<4>,1|H<1>,1|N<3>} +T7R C7 C[6a](N[6a]C[6,6a])(N[6a]C[6a]H)(NHH){1|C<3>,1|N<3>,1|O<1>} +T7R C9 C[6,6a](C[6,6a]C[6a]N[6])(N[6]C[6,6]H)(N[6a]C[6a]){1|C<4>,1|O<1>,1|O<2>,2|H<1>,2|N<3>} +T7R C27 C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a]H)(O[6]C[6])(H){1|C<4>,1|N<2>,1|S<1>,2|C<3>,2|H<1>} +T7R C81 C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]S)(S){1|C<3>,1|C<4>,1|N<3>,1|O<2>,3|H<1>} +T7R N1 N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(H){1|C<3>,1|H<1>,1|N<2>,1|O<1>,1|O<2>,1|S<1>,2|N<3>} +T7R N2 N[6a](C[6a]C[6,6a]O)(C[6a]N[6a]N)(H){1|C<3>,1|N<3>} +T7R N3 N(C[6a]N[6a]2)(H)2 +T7R N4 N[6a](C[6,6a]C[6,6a]N[6])(C[6a]N[6a]N){1|C<3>,1|C<4>,1|N<3>,2|H<1>} +T7R N5 N[6](C[6,6a]C[6,6a]N[6a])(C[6,6]C[6,6]O[6]H)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>} +T7R O1 O(C[6a]C[6,6a]N[6a]) +T7R O7 O(PO3) +T7R O8 O(CC[6]HH)(PO3) +T7R P1 P(OC)(O)3 +T7R S71 S(C[6]C[6]2) +T7R S91 S(C[6]C[6,6]C[6]) +T7R H1 H(CC[6]HO) +T7R H2 H(CC[6]HO) +T7R H3 H(C[6,6]C[6,6]C[6]N[6]) +T7R H4 H(C[6]C[6]O[6]C) +T7R H8 H(C[6,6]C[6,6]C[6]N[6]) +T7R H10 H(C[6,6]C[6,6]N[6]O[6]) +T7R H11 H(N[6]C[6,6a]C[6,6]) +T7R H13 H(N[6a]C[6a]2) +T7R H14 H(NC[6a]H) +T7R H15 H(NC[6a]H) +T7R H5 H(N[6]C[6,6a]C[6,6]) +T7R H19 H(CC[6]HO) +T7R H20 H(CC[6]HO) +T7R H21 H(C[6]C[6]O[6]C) +T7R H23 H(C[6,6]C[6,6]N[6]O[6]) +T7R H25 H(N[6]C[6,6a]C[6,6]) +T7R H26 H(N[6a]C[6a]2) +T7R H27 H(NC[6a]H) +T7R H28 H(NC[6a]H) +T7R H29 H(N[6]C[6,6a]C[6,6]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +T7R O2 W1 SINGLE n 1.73 0.03 1.73 0.03 +T7R O3 W1 SINGLE n 1.73 0.03 1.73 0.03 +T7R W1 S91 SINGLE n 2.15 0.03 2.15 0.03 +T7R W1 S7 SINGLE n 2.15 0.03 2.15 0.03 +T7R W1 S71 SINGLE n 2.15 0.03 2.15 0.03 +T7R W1 S9 SINGLE n 2.15 0.03 2.15 0.03 +T7R C1 C4 SINGLE n 1.520 0.0171 1.520 0.0171 +T7R C1 O34 SINGLE n 1.443 0.0200 1.443 0.0200 +T7R C2 C27 SINGLE n 1.539 0.0166 1.539 0.0166 +T7R C2 C81 SINGLE n 1.508 0.0200 1.508 0.0200 +T7R C2 N1 SINGLE n 1.458 0.0103 1.458 0.0103 +T7R C3 C5 SINGLE y 1.447 0.0200 1.447 0.0200 +T7R C3 C9 DOUBLE y 1.409 0.0193 1.409 0.0193 +T7R C3 N1 SINGLE n 1.374 0.0200 1.374 0.0200 +T7R C4 C6 SINGLE n 1.513 0.0100 1.513 0.0100 +T7R C4 O29 SINGLE n 1.434 0.0121 1.434 0.0121 +T7R C5 N2 SINGLE y 1.391 0.0100 1.391 0.0100 +T7R C5 O1 DOUBLE n 1.227 0.0196 1.227 0.0196 +T7R C6 C8 DOUBLE n 1.324 0.0200 1.324 0.0200 +T7R C6 S7 SINGLE n 1.672 0.0199 1.672 0.0199 +T7R O4 C41 SINGLE n 1.434 0.0121 1.434 0.0121 +T7R O4 C27 SINGLE n 1.435 0.0100 1.435 0.0100 +T7R O5 P1 DOUBLE n 1.521 0.0200 1.521 0.0200 +T7R O6 P1 SINGLE n 1.521 0.0200 1.521 0.0200 +T7R C10 C28 SINGLE n 1.539 0.0166 1.539 0.0166 +T7R C10 C8 SINGLE n 1.508 0.0200 1.508 0.0200 +T7R C10 N12 SINGLE n 1.458 0.0103 1.458 0.0103 +T7R C14 C15 SINGLE y 1.447 0.0200 1.447 0.0200 +T7R C14 C24 DOUBLE y 1.409 0.0193 1.409 0.0193 +T7R C14 N12 SINGLE n 1.374 0.0200 1.374 0.0200 +T7R C15 N17 SINGLE y 1.391 0.0100 1.391 0.0100 +T7R C15 O16 DOUBLE n 1.227 0.0196 1.227 0.0196 +T7R C19 N17 SINGLE y 1.364 0.0100 1.364 0.0100 +T7R C19 N20 SINGLE n 1.326 0.0123 1.326 0.0123 +T7R C19 N23 DOUBLE y 1.333 0.0117 1.333 0.0117 +T7R C24 N23 SINGLE y 1.355 0.0100 1.355 0.0100 +T7R C24 N25 SINGLE n 1.357 0.0100 1.357 0.0100 +T7R C28 N25 SINGLE n 1.443 0.0170 1.443 0.0170 +T7R C28 O29 SINGLE n 1.435 0.0100 1.435 0.0100 +T7R C8 S9 SINGLE n 1.672 0.0199 1.672 0.0199 +T7R O31 P30 DOUBLE n 1.521 0.0200 1.521 0.0200 +T7R O32 P30 SINGLE n 1.521 0.0200 1.521 0.0200 +T7R O33 P30 SINGLE n 1.521 0.0200 1.521 0.0200 +T7R O34 P30 SINGLE n 1.620 0.0143 1.620 0.0143 +T7R C11 C41 SINGLE n 1.520 0.0171 1.520 0.0171 +T7R C11 O8 SINGLE n 1.443 0.0200 1.443 0.0200 +T7R C41 C61 SINGLE n 1.513 0.0100 1.513 0.0100 +T7R C61 C81 DOUBLE n 1.324 0.0200 1.324 0.0200 +T7R C61 S71 SINGLE n 1.672 0.0199 1.672 0.0199 +T7R C7 N2 SINGLE y 1.364 0.0100 1.364 0.0100 +T7R C7 N3 SINGLE n 1.326 0.0123 1.326 0.0123 +T7R C7 N4 DOUBLE y 1.333 0.0117 1.333 0.0117 +T7R C9 N4 SINGLE y 1.355 0.0100 1.355 0.0100 +T7R C9 N5 SINGLE n 1.357 0.0100 1.357 0.0100 +T7R C27 N5 SINGLE n 1.443 0.0170 1.443 0.0170 +T7R C81 S91 SINGLE n 1.672 0.0199 1.672 0.0199 +T7R O7 P1 SINGLE n 1.521 0.0200 1.521 0.0200 +T7R O8 P1 SINGLE n 1.620 0.0143 1.620 0.0143 +T7R C1 H1 SINGLE n 1.092 0.0100 0.982 0.0167 +T7R C1 H2 SINGLE n 1.092 0.0100 0.982 0.0167 +T7R C2 H3 SINGLE n 1.092 0.0100 0.991 0.0141 +T7R C4 H4 SINGLE n 1.092 0.0100 0.994 0.0111 +T7R C10 H8 SINGLE n 1.092 0.0100 0.991 0.0141 +T7R C28 H10 SINGLE n 1.092 0.0100 0.989 0.0184 +T7R N12 H11 SINGLE n 1.013 0.0120 0.870 0.0100 +T7R N17 H13 SINGLE n 1.013 0.0120 0.880 0.0100 +T7R N20 H14 SINGLE n 1.013 0.0120 0.877 0.0200 +T7R N20 H15 SINGLE n 1.013 0.0120 0.877 0.0200 +T7R N25 H5 SINGLE n 1.013 0.0120 0.883 0.0200 +T7R C11 H19 SINGLE n 1.092 0.0100 0.982 0.0167 +T7R C11 H20 SINGLE n 1.092 0.0100 0.982 0.0167 +T7R C41 H21 SINGLE n 1.092 0.0100 0.994 0.0111 +T7R C27 H23 SINGLE n 1.092 0.0100 0.989 0.0184 +T7R N1 H25 SINGLE n 1.013 0.0120 0.870 0.0100 +T7R N2 H26 SINGLE n 1.013 0.0120 0.880 0.0100 +T7R N3 H27 SINGLE n 1.013 0.0120 0.877 0.0200 +T7R N3 H28 SINGLE n 1.013 0.0120 0.877 0.0200 +T7R N5 H29 SINGLE n 1.013 0.0120 0.883 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +T7R W1 S91 C81 109.47 5.0 +T7R W1 S7 C6 109.47 5.0 +T7R W1 S71 C61 109.47 5.0 +T7R W1 S9 C8 109.47 5.0 +T7R C4 C1 O34 110.226 3.00 +T7R C4 C1 H1 109.325 1.50 +T7R C4 C1 H2 109.325 1.50 +T7R O34 C1 H1 110.257 1.50 +T7R O34 C1 H2 110.257 1.50 +T7R H1 C1 H2 108.245 1.50 +T7R C27 C2 C81 109.988 3.00 +T7R C27 C2 N1 109.290 3.00 +T7R C27 C2 H3 107.403 2.37 +T7R C81 C2 N1 110.830 2.93 +T7R C81 C2 H3 108.812 2.80 +T7R N1 C2 H3 108.197 1.50 +T7R C5 C3 C9 119.452 1.50 +T7R C5 C3 N1 120.469 2.04 +T7R C9 C3 N1 120.079 3.00 +T7R C1 C4 C6 109.982 3.00 +T7R C1 C4 O29 107.470 3.00 +T7R C1 C4 H4 107.605 3.00 +T7R C6 C4 O29 110.824 3.00 +T7R C6 C4 H4 106.671 3.00 +T7R O29 C4 H4 108.723 2.29 +T7R C3 C5 N2 115.585 3.00 +T7R C3 C5 O1 125.190 1.50 +T7R N2 C5 O1 119.225 2.84 +T7R C4 C6 C8 120.739 1.50 +T7R C4 C6 S7 118.907 3.00 +T7R C8 C6 S7 120.354 3.00 +T7R C41 O4 C27 112.920 3.00 +T7R C28 C10 C8 109.988 3.00 +T7R C28 C10 N12 109.290 3.00 +T7R C28 C10 H8 107.403 2.37 +T7R C8 C10 N12 110.830 2.93 +T7R C8 C10 H8 108.812 2.80 +T7R N12 C10 H8 108.197 1.50 +T7R C15 C14 C24 119.452 1.50 +T7R C15 C14 N12 120.469 2.04 +T7R C24 C14 N12 120.079 3.00 +T7R C14 C15 N17 115.585 3.00 +T7R C14 C15 O16 125.190 1.50 +T7R N17 C15 O16 119.225 2.84 +T7R N17 C19 N20 117.553 1.50 +T7R N17 C19 N23 122.858 1.50 +T7R N20 C19 N23 119.589 1.50 +T7R C14 C24 N23 122.549 1.50 +T7R C14 C24 N25 121.298 1.50 +T7R N23 C24 N25 116.153 1.66 +T7R C10 C28 N25 109.290 3.00 +T7R C10 C28 O29 109.978 2.58 +T7R C10 C28 H10 109.192 1.50 +T7R N25 C28 O29 110.427 3.00 +T7R N25 C28 H10 108.160 1.50 +T7R O29 C28 H10 108.977 1.50 +T7R C6 C8 C10 120.677 1.50 +T7R C6 C8 S9 120.385 3.00 +T7R C10 C8 S9 118.938 3.00 +T7R C10 N12 C14 120.174 3.00 +T7R C10 N12 H11 120.010 1.50 +T7R C14 N12 H11 119.816 3.00 +T7R C15 N17 C19 122.251 1.50 +T7R C15 N17 H13 118.757 1.50 +T7R C19 N17 H13 118.992 1.50 +T7R C19 N20 H14 120.016 1.50 +T7R C19 N20 H15 120.016 1.50 +T7R H14 N20 H15 119.969 3.00 +T7R C19 N23 C24 117.305 1.50 +T7R C24 N25 C28 121.564 1.50 +T7R C24 N25 H5 118.401 1.50 +T7R C28 N25 H5 120.035 2.02 +T7R C4 O29 C28 112.920 3.00 +T7R C1 O34 P30 119.085 2.00 +T7R O31 P30 O32 112.951 3.00 +T7R O31 P30 O33 112.951 3.00 +T7R O31 P30 O34 105.737 3.00 +T7R O32 P30 O33 112.951 3.00 +T7R O32 P30 O34 105.737 3.00 +T7R O33 P30 O34 105.737 3.00 +T7R C41 C11 O8 110.226 3.00 +T7R C41 C11 H19 109.325 1.50 +T7R C41 C11 H20 109.325 1.50 +T7R O8 C11 H19 110.257 1.50 +T7R O8 C11 H20 110.257 1.50 +T7R H19 C11 H20 108.245 1.50 +T7R O4 C41 C11 107.470 3.00 +T7R O4 C41 C61 110.824 3.00 +T7R O4 C41 H21 108.723 2.29 +T7R C11 C41 C61 109.982 3.00 +T7R C11 C41 H21 107.605 3.00 +T7R C61 C41 H21 106.671 3.00 +T7R C41 C61 C81 120.739 1.50 +T7R C41 C61 S71 118.907 3.00 +T7R C81 C61 S71 120.354 3.00 +T7R N2 C7 N3 117.553 1.50 +T7R N2 C7 N4 122.858 1.50 +T7R N3 C7 N4 119.589 1.50 +T7R C3 C9 N4 122.549 1.50 +T7R C3 C9 N5 121.298 1.50 +T7R N4 C9 N5 116.153 1.66 +T7R C2 C27 O4 109.978 2.58 +T7R C2 C27 N5 109.290 3.00 +T7R C2 C27 H23 109.192 1.50 +T7R O4 C27 N5 110.427 3.00 +T7R O4 C27 H23 108.977 1.50 +T7R N5 C27 H23 108.160 1.50 +T7R C2 C81 C61 120.677 1.50 +T7R C2 C81 S91 118.938 3.00 +T7R C61 C81 S91 120.385 3.00 +T7R C2 N1 C3 120.174 3.00 +T7R C2 N1 H25 120.010 1.50 +T7R C3 N1 H25 119.816 3.00 +T7R C5 N2 C7 122.251 1.50 +T7R C5 N2 H26 118.757 1.50 +T7R C7 N2 H26 118.992 1.50 +T7R C7 N3 H27 120.016 1.50 +T7R C7 N3 H28 120.016 1.50 +T7R H27 N3 H28 119.969 3.00 +T7R C7 N4 C9 117.305 1.50 +T7R C9 N5 C27 121.564 1.50 +T7R C9 N5 H29 118.401 1.50 +T7R C27 N5 H29 120.035 2.02 +T7R C11 O8 P1 119.085 2.00 +T7R O5 P1 O6 112.951 3.00 +T7R O5 P1 O7 112.951 3.00 +T7R O5 P1 O8 105.737 3.00 +T7R O6 P1 O7 112.951 3.00 +T7R O6 P1 O8 105.737 3.00 +T7R O7 P1 O8 105.737 3.00 +T7R O2 W1 S91 90.0 5.0 +T7R O2 W1 O3 90.0 5.0 +T7R O2 W1 S7 90.0 5.0 +T7R O2 W1 S9 90.0 5.0 +T7R O2 W1 S71 180.0 5.0 +T7R S91 W1 O3 90.0 5.0 +T7R S91 W1 S7 90.0 5.0 +T7R S91 W1 S9 180.0 5.0 +T7R S91 W1 S71 90.0 5.0 +T7R O3 W1 S7 180.0 5.0 +T7R O3 W1 S9 90.0 5.0 +T7R O3 W1 S71 90.0 5.0 +T7R S7 W1 S9 90.0 5.0 +T7R S7 W1 S71 90.0 5.0 +T7R S9 W1 S71 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +T7R sp3_sp3_1 C4 C1 O34 P30 180.000 10.0 3 +T7R sp3_sp3_2 O34 C1 C4 C6 180.000 10.0 3 +T7R sp3_sp3_3 C8 C10 C28 N25 180.000 10.0 3 +T7R sp2_sp3_1 S9 C8 C10 C28 180.000 20.0 6 +T7R sp2_sp3_2 C14 N12 C10 C28 0.000 20.0 6 +T7R const_0 C24 C14 C15 O16 180.000 0.0 1 +T7R const_1 C15 C14 C24 N23 0.000 0.0 1 +T7R sp2_sp2_1 C15 C14 N12 C10 180.000 5.0 1 +T7R const_2 O16 C15 N17 C19 180.000 0.0 1 +T7R const_3 N20 C19 N17 C15 180.000 0.0 1 +T7R sp2_sp2_2 N17 C19 N20 H14 180.000 5.0 2 +T7R const_4 N20 C19 N23 C24 180.000 0.0 1 +T7R const_5 C14 C24 N23 C19 0.000 0.0 1 +T7R sp2_sp2_3 C14 C24 N25 C28 0.000 5.0 1 +T7R sp2_sp3_3 C24 N25 C28 C10 0.000 20.0 6 +T7R sp3_sp3_4 C10 C28 O29 C4 60.000 10.0 3 +T7R sp3_sp3_5 C81 C2 C27 O4 60.000 10.0 3 +T7R sp2_sp3_4 S91 C81 C2 C27 180.000 20.0 6 +T7R sp2_sp3_5 C3 N1 C2 C27 0.000 20.0 6 +T7R sp3_sp3_6 C1 O34 P30 O31 60.000 10.0 3 +T7R const_6 C5 C3 C9 N4 0.000 0.0 1 +T7R sp2_sp2_4 C5 C3 N1 C2 180.000 5.0 1 +T7R const_7 C9 C3 C5 O1 180.000 0.0 1 +T7R sp3_sp3_7 O8 C11 C41 O4 180.000 10.0 3 +T7R sp3_sp3_8 C41 C11 O8 P1 180.000 10.0 3 +T7R sp2_sp3_6 S71 C61 C41 C11 -60.000 20.0 6 +T7R sp2_sp2_5 S71 C61 C81 S91 0.000 5.0 1 +T7R const_8 N3 C7 N2 C5 180.000 0.0 1 +T7R sp2_sp2_6 N2 C7 N3 H27 180.000 5.0 2 +T7R const_9 N3 C7 N4 C9 180.000 0.0 1 +T7R const_10 C3 C9 N4 C7 0.000 0.0 1 +T7R sp2_sp2_7 C3 C9 N5 C27 0.000 5.0 1 +T7R sp2_sp3_7 C9 N5 C27 C2 0.000 20.0 6 +T7R sp3_sp3_9 C1 C4 O29 C28 60.000 10.0 3 +T7R sp2_sp3_8 S7 C6 C4 C1 -60.000 20.0 6 +T7R sp3_sp3_10 C11 O8 P1 O5 60.000 10.0 3 +T7R const_11 O1 C5 N2 C7 180.000 0.0 1 +T7R sp2_sp2_8 S7 C6 C8 S9 0.000 5.0 1 +T7R sp3_sp3_11 C11 C41 O4 C27 -60.000 10.0 3 +T7R sp3_sp3_12 C2 C27 O4 C41 -60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +T7R chir_1 C2 N1 C81 C27 negative +T7R chir_2 C4 O29 C6 C1 negative +T7R chir_3 C10 N12 C8 C28 negative +T7R chir_4 C28 O29 N25 C10 negative +T7R chir_5 P30 O34 O32 O33 both +T7R chir_6 C41 O4 C61 C11 negative +T7R chir_7 C27 O4 N5 C2 negative +T7R chir_8 P1 O8 O6 O7 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +T7R plan-1 C14 0.020 +T7R plan-1 C15 0.020 +T7R plan-1 C19 0.020 +T7R plan-1 C24 0.020 +T7R plan-1 H13 0.020 +T7R plan-1 N12 0.020 +T7R plan-1 N17 0.020 +T7R plan-1 N20 0.020 +T7R plan-1 N23 0.020 +T7R plan-1 N25 0.020 +T7R plan-1 O16 0.020 +T7R plan-2 C3 0.020 +T7R plan-2 C5 0.020 +T7R plan-2 C7 0.020 +T7R plan-2 C9 0.020 +T7R plan-2 H26 0.020 +T7R plan-2 N1 0.020 +T7R plan-2 N2 0.020 +T7R plan-2 N3 0.020 +T7R plan-2 N4 0.020 +T7R plan-2 N5 0.020 +T7R plan-2 O1 0.020 +T7R plan-3 C4 0.020 +T7R plan-3 C6 0.020 +T7R plan-3 C8 0.020 +T7R plan-3 S7 0.020 +T7R plan-4 C10 0.020 +T7R plan-4 C6 0.020 +T7R plan-4 C8 0.020 +T7R plan-4 S9 0.020 +T7R plan-5 C10 0.020 +T7R plan-5 C14 0.020 +T7R plan-5 H11 0.020 +T7R plan-5 N12 0.020 +T7R plan-6 C19 0.020 +T7R plan-6 H14 0.020 +T7R plan-6 H15 0.020 +T7R plan-6 N20 0.020 +T7R plan-7 C24 0.020 +T7R plan-7 C28 0.020 +T7R plan-7 H5 0.020 +T7R plan-7 N25 0.020 +T7R plan-8 C41 0.020 +T7R plan-8 C61 0.020 +T7R plan-8 C81 0.020 +T7R plan-8 S71 0.020 +T7R plan-9 C2 0.020 +T7R plan-9 C61 0.020 +T7R plan-9 C81 0.020 +T7R plan-9 S91 0.020 +T7R plan-10 C2 0.020 +T7R plan-10 C3 0.020 +T7R plan-10 H25 0.020 +T7R plan-10 N1 0.020 +T7R plan-11 C7 0.020 +T7R plan-11 H27 0.020 +T7R plan-11 H28 0.020 +T7R plan-11 N3 0.020 +T7R plan-12 C27 0.020 +T7R plan-12 C9 0.020 +T7R plan-12 H29 0.020 +T7R plan-12 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +T7R ring-1 C10 NO +T7R ring-1 C14 NO +T7R ring-1 C24 NO +T7R ring-1 C28 NO +T7R ring-1 N12 NO +T7R ring-1 N25 NO +T7R ring-2 C4 NO +T7R ring-2 C6 NO +T7R ring-2 C10 NO +T7R ring-2 C28 NO +T7R ring-2 C8 NO +T7R ring-2 O29 NO +T7R ring-3 C14 YES +T7R ring-3 C15 YES +T7R ring-3 C19 YES +T7R ring-3 C24 YES +T7R ring-3 N17 YES +T7R ring-3 N23 YES +T7R ring-4 C2 NO +T7R ring-4 C3 NO +T7R ring-4 C9 NO +T7R ring-4 C27 NO +T7R ring-4 N1 NO +T7R ring-4 N5 NO +T7R ring-5 C2 NO +T7R ring-5 O4 NO +T7R ring-5 C41 NO +T7R ring-5 C61 NO +T7R ring-5 C27 NO +T7R ring-5 C81 NO +T7R ring-6 C3 YES +T7R ring-6 C5 YES +T7R ring-6 C7 YES +T7R ring-6 C9 YES +T7R ring-6 N2 YES +T7R ring-6 N4 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +T7R acedrg 311 'dictionary generator' +T7R 'acedrg_database' 12 'data source' +T7R rdkit 2019.09.1 'Chemoinformatics tool' +T7R servalcat 0.4.93 'optimization tool' +T7R metalCoord 0.1.63 'metal coordination analysis' diff --git a/t/T8K.cif b/t/T8K.cif new file mode 100644 index 000000000..985d15349 --- /dev/null +++ b/t/T8K.cif @@ -0,0 +1,351 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +T8K T8K . NON-POLYMER 43 24 . + +data_comp_T8K +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +T8K RU RU RU RU 5.00 11.143 -36.140 -12.357 +T8K O1 O1 O O 0 13.860 -34.307 -13.694 +T8K O2 O2 O OC -1 14.593 -36.288 -13.330 +T8K O3 O3 O OC -1 12.542 -35.989 -13.891 +T8K N3 N3 N NR5 0 12.069 -39.006 -12.807 +T8K O4 O4 O O -1 12.687 -35.572 -11.081 +T8K O5 O5 O O -1 10.595 -34.193 -12.627 +T8K N4 N4 N NR5 1 11.269 -38.442 -10.830 +T8K O6 O6 O O -1 9.697 -36.782 -13.707 +T8K O11 O11 O OH1 0 8.416 -37.784 -10.421 +T8K C37 C37 C CH1 0 9.263 -38.123 -9.324 +T8K C36 C36 C CH1 0 8.783 -37.445 -8.019 +T8K O13 O13 O OH1 0 7.514 -38.012 -7.691 +T8K C35 C35 C CH1 0 9.785 -37.582 -6.869 +T8K O15 O15 O OH1 0 9.718 -38.926 -6.386 +T8K C34 C34 C CH1 0 11.193 -37.165 -7.333 +T8K C38 C38 C CH2 0 12.325 -37.402 -6.358 +T8K O17 O17 O OH1 0 12.236 -36.554 -5.219 +T8K O10 O10 O O2 0 11.560 -37.902 -8.520 +T8K C33 C33 C CH1 0 10.697 -37.689 -9.669 +T8K C29 C29 C CR5 -1 11.584 -37.931 -12.070 +T8K C32 C32 C CR15 0 11.586 -39.765 -10.849 +T8K C31 C31 C CR15 0 12.064 -40.106 -12.033 +T8K C30 C30 C CH3 0 12.521 -38.955 -14.199 +T8K N N N NH0 1 13.665 -35.528 -13.638 +T8K H1 H1 H H 0 12.388 -34.999 -10.505 +T8K H2 H2 H H 0 9.730 -34.136 -12.641 +T8K H3 H3 H H 0 8.920 -36.490 -13.460 +T8K H4 H4 H H 0 7.663 -38.154 -10.343 +T8K H5 H5 H H 0 9.236 -39.105 -9.201 +T8K H6 H6 H H 0 8.648 -36.482 -8.194 +T8K H7 H7 H H 0 7.129 -37.562 -7.092 +T8K H8 H8 H H 0 9.502 -36.982 -6.127 +T8K H9 H9 H H 0 9.985 -38.984 -5.590 +T8K H10 H10 H H 0 11.175 -36.191 -7.550 +T8K H11 H11 H H 0 13.186 -37.236 -6.814 +T8K H12 H12 H H 0 12.316 -38.345 -6.061 +T8K H13 H13 H H 0 12.883 -36.713 -4.697 +T8K H14 H14 H H 0 10.698 -36.731 -9.916 +T8K H15 H15 H H 0 11.466 -40.341 -10.107 +T8K H16 H16 H H 0 12.350 -40.967 -12.295 +T8K H17 H17 H H 0 11.892 -38.439 -14.725 +T8K H18 H18 H H 0 12.577 -39.852 -14.561 +T8K H19 H19 H H 0 13.394 -38.538 -14.242 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +T8K O1 O(NOO) +T8K O2 O(NOO) +T8K O3 O(NOO) +T8K N3 N[5](C[5]C[5]H)(C[5]N[5])(CH3){1|C<4>,1|H<1>} +T8K O4 O(H) +T8K O5 O(H) +T8K N4 N[5](C[6]C[6]O[6]H)(C[5]C[5]H)(C[5]N[5]){1|O<2>,2|H<1>,3|C<4>} +T8K O6 O(H) +T8K O11 O(C[6]C[6]2H)(H) +T8K C37 C[6](C[6]N[5]O[6]H)(C[6]C[6]HO)(OH)(H){1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|O<2>} +T8K C36 C[6](C[6]C[6]HO)2(OH)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>} +T8K O13 O(C[6]C[6]2H)(H) +T8K C35 C[6](C[6]C[6]HO)(C[6]O[6]CH)(OH)(H){1|C<4>,1|H<1>,1|O<2>} +T8K O15 O(C[6]C[6]2H)(H) +T8K C34 C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>} +T8K C38 C(C[6]C[6]O[6]H)(OH)(H)2 +T8K O17 O(CC[6]HH)(H) +T8K O10 O[6](C[6]C[6]N[5]H)(C[6]C[6]CH){1|C<2>,1|C<3>,1|C<4>,2|H<1>,2|O<2>} +T8K C33 C[6](C[6]C[6]HO)(N[5]C[5]2)(O[6]C[6])(H){1|C<3>,1|N<3>,1|O<2>,2|C<4>,3|H<1>} +T8K C29 C[5](N[5]C[5]C[6])(N[5]C[5]C){1|C<4>,1|O<2>,3|H<1>} +T8K C32 C[5](N[5]C[5]C[6])(C[5]N[5]H)(H){1|H<1>,1|O<2>,2|C<4>} +T8K C31 C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<4>} +T8K C30 C(N[5]C[5]2)(H)3 +T8K N N(O)3 +T8K H1 H(O) +T8K H2 H(O) +T8K H3 H(O) +T8K H4 H(OC[6]) +T8K H5 H(C[6]C[6]2O) +T8K H6 H(C[6]C[6]2O) +T8K H7 H(OC[6]) +T8K H8 H(C[6]C[6]2O) +T8K H9 H(OC[6]) +T8K H10 H(C[6]C[6]O[6]C) +T8K H11 H(CC[6]HO) +T8K H12 H(CC[6]HO) +T8K H13 H(OC) +T8K H14 H(C[6]C[6]N[5]O[6]) +T8K H15 H(C[5]C[5]N[5]) +T8K H16 H(C[5]C[5]N[5]) +T8K H17 H(CN[5]HH) +T8K H18 H(CN[5]HH) +T8K H19 H(CN[5]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +T8K O6 RU SINGLE n 2.08 0.01 2.08 0.01 +T8K O3 RU SINGLE n 2.08 0.01 2.08 0.01 +T8K O5 RU SINGLE n 2.04 0.03 2.04 0.03 +T8K RU C29 SINGLE n 1.84 0.02 1.84 0.02 +T8K RU O4 SINGLE n 2.08 0.01 2.08 0.01 +T8K O1 N DOUBLE n 1.238 0.0200 1.238 0.0200 +T8K N3 C30 SINGLE n 1.463 0.0100 1.463 0.0100 +T8K O3 N SINGLE n 1.238 0.0200 1.238 0.0200 +T8K O2 N SINGLE n 1.238 0.0200 1.238 0.0200 +T8K N3 C31 SINGLE y 1.343 0.0143 1.343 0.0143 +T8K N3 C29 SINGLE y 1.362 0.0200 1.362 0.0200 +T8K C32 C31 DOUBLE y 1.328 0.0178 1.328 0.0178 +T8K N4 C29 DOUBLE y 1.362 0.0200 1.362 0.0200 +T8K N4 C32 SINGLE y 1.366 0.0200 1.366 0.0200 +T8K N4 C33 SINGLE n 1.484 0.0200 1.484 0.0200 +T8K O11 C37 SINGLE n 1.425 0.0136 1.425 0.0136 +T8K C37 C33 SINGLE n 1.530 0.0109 1.530 0.0109 +T8K O10 C33 SINGLE n 1.427 0.0162 1.427 0.0162 +T8K C37 C36 SINGLE n 1.520 0.0185 1.520 0.0185 +T8K C34 O10 SINGLE n 1.435 0.0100 1.435 0.0100 +T8K C36 O13 SINGLE n 1.426 0.0111 1.426 0.0111 +T8K C36 C35 SINGLE n 1.521 0.0100 1.521 0.0100 +T8K C35 C34 SINGLE n 1.527 0.0100 1.527 0.0100 +T8K C34 C38 SINGLE n 1.509 0.0100 1.509 0.0100 +T8K C35 O15 SINGLE n 1.426 0.0100 1.426 0.0100 +T8K C38 O17 SINGLE n 1.422 0.0156 1.422 0.0156 +T8K O4 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +T8K O5 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +T8K O6 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +T8K O11 H4 SINGLE n 0.972 0.0180 0.840 0.0200 +T8K C37 H5 SINGLE n 1.092 0.0100 0.990 0.0166 +T8K C36 H6 SINGLE n 1.092 0.0100 0.987 0.0104 +T8K O13 H7 SINGLE n 0.972 0.0180 0.840 0.0200 +T8K C35 H8 SINGLE n 1.092 0.0100 0.995 0.0100 +T8K O15 H9 SINGLE n 0.972 0.0180 0.840 0.0200 +T8K C34 H10 SINGLE n 1.092 0.0100 0.997 0.0100 +T8K C38 H11 SINGLE n 1.092 0.0100 0.988 0.0153 +T8K C38 H12 SINGLE n 1.092 0.0100 0.988 0.0153 +T8K O17 H13 SINGLE n 0.972 0.0180 0.846 0.0200 +T8K C33 H14 SINGLE n 1.092 0.0100 0.989 0.0172 +T8K C32 H15 SINGLE n 1.085 0.0150 0.947 0.0100 +T8K C31 H16 SINGLE n 1.085 0.0150 0.944 0.0137 +T8K C30 H17 SINGLE n 1.092 0.0100 0.969 0.0154 +T8K C30 H18 SINGLE n 1.092 0.0100 0.969 0.0154 +T8K C30 H19 SINGLE n 1.092 0.0100 0.969 0.0154 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +T8K RU O6 H3 109.47 5.0 +T8K RU O3 N 109.47 5.0 +T8K RU O5 H2 109.47 5.0 +T8K RU C29 N3 126.0430 5.0 +T8K RU C29 N4 126.0430 5.0 +T8K RU O4 H1 109.47 5.0 +T8K C30 N3 C31 127.937 1.61 +T8K C30 N3 C29 124.149 3.00 +T8K C31 N3 C29 107.914 3.00 +T8K C29 N4 C32 107.914 3.00 +T8K C29 N4 C33 123.989 3.00 +T8K C32 N4 C33 128.097 3.00 +T8K C37 O11 H4 109.051 3.00 +T8K O11 C37 C33 110.070 2.97 +T8K O11 C37 C36 110.103 3.00 +T8K O11 C37 H5 108.741 1.57 +T8K C33 C37 C36 109.840 2.46 +T8K C33 C37 H5 109.879 1.50 +T8K C36 C37 H5 109.180 1.50 +T8K C37 C36 O13 110.103 3.00 +T8K C37 C36 C35 110.727 2.39 +T8K C37 C36 H6 109.180 1.50 +T8K O13 C36 C35 110.389 3.00 +T8K O13 C36 H6 108.720 1.50 +T8K C35 C36 H6 108.537 1.50 +T8K C36 O13 H7 109.046 3.00 +T8K C36 C35 C34 110.197 3.00 +T8K C36 C35 O15 110.004 3.00 +T8K C36 C35 H8 109.132 1.52 +T8K C34 C35 O15 109.329 3.00 +T8K C34 C35 H8 109.252 1.51 +T8K O15 C35 H8 109.149 2.76 +T8K C35 O15 H9 109.495 3.00 +T8K O10 C34 C35 109.450 2.26 +T8K O10 C34 C38 107.035 2.55 +T8K O10 C34 H10 109.057 1.50 +T8K C35 C34 C38 112.967 2.47 +T8K C35 C34 H10 108.992 1.59 +T8K C38 C34 H10 109.276 1.50 +T8K C34 C38 O17 111.292 3.00 +T8K C34 C38 H11 109.349 1.50 +T8K C34 C38 H12 109.349 1.50 +T8K O17 C38 H11 109.225 1.50 +T8K O17 C38 H12 109.225 1.50 +T8K H11 C38 H12 108.216 1.55 +T8K C38 O17 H13 109.424 3.00 +T8K C33 O10 C34 111.692 1.57 +T8K N4 C33 C37 111.464 2.28 +T8K N4 C33 O10 107.927 3.00 +T8K N4 C33 H14 107.269 1.89 +T8K C37 C33 O10 108.662 1.50 +T8K C37 C33 H14 109.349 1.50 +T8K O10 C33 H14 109.315 1.50 +T8K N3 C29 N4 107.914 3.00 +T8K C31 C32 N4 109.593 3.00 +T8K C31 C32 H15 126.389 1.50 +T8K N4 C32 H15 124.018 3.00 +T8K N3 C31 C32 106.665 1.50 +T8K N3 C31 H16 126.613 2.56 +T8K C32 C31 H16 126.721 1.50 +T8K N3 C30 H17 109.806 3.00 +T8K N3 C30 H18 109.806 3.00 +T8K N3 C30 H19 109.806 3.00 +T8K H17 C30 H18 109.447 1.93 +T8K H17 C30 H19 109.447 1.93 +T8K H18 C30 H19 109.447 1.93 +T8K O1 N O3 120.000 3.00 +T8K O1 N O2 120.000 3.00 +T8K O3 N O2 120.000 3.00 +T8K O6 RU C29 88.44 1.57 +T8K O6 RU O3 89.96 4.12 +T8K O6 RU O4 176.64 1.84 +T8K O6 RU O5 91.55 1.18 +T8K C29 RU O3 88.44 1.57 +T8K C29 RU O4 88.44 1.57 +T8K C29 RU O5 178.85 1.39 +T8K O3 RU O4 89.96 4.12 +T8K O3 RU O5 91.55 1.18 +T8K O4 RU O5 91.55 1.18 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +T8K sp3_sp3_1 C37 C36 O13 H7 180.000 10.0 3 +T8K sp3_sp3_2 O15 C35 C36 O13 -60.000 10.0 3 +T8K sp3_sp3_3 C36 C35 O15 H9 180.000 10.0 3 +T8K sp3_sp3_4 C38 C34 C35 O15 180.000 10.0 3 +T8K sp3_sp3_5 O10 C34 C38 O17 180.000 10.0 3 +T8K sp3_sp3_6 C38 C34 O10 C33 -60.000 10.0 3 +T8K sp3_sp3_7 C34 C38 O17 H13 180.000 10.0 3 +T8K sp3_sp3_8 N4 C33 O10 C34 60.000 10.0 3 +T8K const_0 N3 C31 C32 N4 0.000 0.0 1 +T8K const_1 N4 C29 N3 C30 180.000 0.0 1 +T8K const_2 C32 C31 N3 C30 180.000 0.0 1 +T8K sp2_sp3_1 C31 N3 C30 H17 150.000 20.0 6 +T8K sp2_sp3_2 C29 N4 C33 C37 150.000 20.0 6 +T8K const_3 N3 C29 N4 C32 0.000 0.0 1 +T8K const_4 C31 C32 N4 C29 0.000 0.0 1 +T8K sp3_sp3_9 C33 C37 O11 H4 180.000 10.0 3 +T8K sp3_sp3_10 O13 C36 C37 O11 180.000 10.0 3 +T8K sp3_sp3_11 N4 C33 C37 O11 -60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +T8K chir_1 C37 O11 C33 C36 negative +T8K chir_2 C36 O13 C37 C35 positive +T8K chir_3 C35 O15 C34 C36 negative +T8K chir_4 C34 O10 C35 C38 negative +T8K chir_5 C33 O10 N4 C37 negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +T8K plan-3 RU 0.060 +T8K plan-3 C29 0.060 +T8K plan-3 N3 0.060 +T8K plan-3 N4 0.060 +T8K plan-1 C29 0.020 +T8K plan-1 C30 0.020 +T8K plan-1 C31 0.020 +T8K plan-1 C32 0.020 +T8K plan-1 C33 0.020 +T8K plan-1 H15 0.020 +T8K plan-1 H16 0.020 +T8K plan-1 N3 0.020 +T8K plan-1 N4 0.020 +T8K plan-2 N 0.020 +T8K plan-2 O1 0.020 +T8K plan-2 O2 0.020 +T8K plan-2 O3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +T8K ring-1 C37 NO +T8K ring-1 C36 NO +T8K ring-1 C35 NO +T8K ring-1 C34 NO +T8K ring-1 O10 NO +T8K ring-1 C33 NO +T8K ring-2 N3 NO +T8K ring-2 N4 NO +T8K ring-2 C29 NO +T8K ring-2 C32 NO +T8K ring-2 C31 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +T8K acedrg 311 'dictionary generator' +T8K 'acedrg_database' 12 'data source' +T8K rdkit 2019.09.1 'Chemoinformatics tool' +T8K servalcat 0.4.93 'optimization tool' +T8K metalCoord 0.1.63 'metal coordination analysis' diff --git a/t/T9L.cif b/t/T9L.cif new file mode 100644 index 000000000..12b97280e --- /dev/null +++ b/t/T9L.cif @@ -0,0 +1,217 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +T9L T9L "(1,3-dimethylimidazol-1-ium-2-yl)-tetrakis(oxidanyl)ruthenium" NON-POLYMER 23 11 . + +data_comp_T9L +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +T9L RU RU RU RU 5.00 -44.317 24.102 1.807 +T9L O3 O3 O O -1 -45.593 25.559 2.432 +T9L O4 O4 O O -1 -44.844 23.094 3.495 +T9L O1 O1 O O -1 -43.051 22.618 1.244 +T9L O2 O2 O O -1 -42.875 24.870 3.012 +T9L C33 C33 C CH3 0 -44.899 25.450 -0.908 +T9L N4 N4 N NR5 0 -45.662 24.232 -0.633 +T9L C29 C29 C CR5 -1 -45.556 23.509 0.517 +T9L C32 C32 C CR15 0 -46.561 23.639 -1.435 +T9L C31 C31 C CR15 0 -47.026 22.549 -0.810 +T9L N3 N3 N NR5 1 -46.419 22.453 0.386 +T9L C30 C30 C CH3 0 -46.633 21.410 1.390 +T9L H1 H1 H H 0 -46.409 25.314 2.278 +T9L H2 H2 H H 0 -45.660 23.292 3.706 +T9L H3 H3 H H 0 -43.508 21.912 1.039 +T9L H4 H4 H H 0 -43.245 25.288 3.675 +T9L H5 H5 H H 0 -44.706 25.915 -0.080 +T9L H6 H6 H H 0 -45.414 26.029 -1.488 +T9L H7 H7 H H 0 -44.066 25.217 -1.346 +T9L H8 H8 H H 0 -46.816 23.945 -2.291 +T9L H9 H9 H H 0 -47.669 21.945 -1.144 +T9L H10 H10 H H 0 -45.793 21.200 1.824 +T9L H11 H11 H H 0 -46.981 20.612 0.962 +T9L H12 H12 H H 0 -47.268 21.722 2.052 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +T9L O3 O(H) +T9L O4 O(H) +T9L O1 O(H) +T9L O2 O(H) +T9L C33 C(N[5]C[5]2)(H)3 +T9L N4 N[5](C[5]C[5]H)(C[5]N[5])(CH3){1|C<4>,1|H<1>} +T9L C29 C[5](N[5]C[5]C)2{2|H<1>} +T9L C32 C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<4>} +T9L C31 C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<4>} +T9L N3 N[5](C[5]C[5]H)(C[5]N[5])(CH3){1|C<4>,1|H<1>} +T9L C30 C(N[5]C[5]2)(H)3 +T9L H1 H(O) +T9L H2 H(O) +T9L H3 H(O) +T9L H4 H(O) +T9L H5 H(CN[5]HH) +T9L H6 H(CN[5]HH) +T9L H7 H(CN[5]HH) +T9L H8 H(C[5]C[5]N[5]) +T9L H9 H(C[5]C[5]N[5]) +T9L H10 H(CN[5]HH) +T9L H11 H(CN[5]HH) +T9L H12 H(CN[5]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +T9L C29 RU SINGLE n 1.86 0.03 1.86 0.03 +T9L O3 RU SINGLE n 2.03 0.04 2.03 0.04 +T9L RU O1 SINGLE n 2.03 0.04 2.03 0.04 +T9L RU O4 SINGLE n 2.03 0.04 2.03 0.04 +T9L RU O2 SINGLE n 2.03 0.04 2.03 0.04 +T9L C32 C31 DOUBLE y 1.339 0.0146 1.339 0.0146 +T9L N4 C32 SINGLE y 1.343 0.0143 1.343 0.0143 +T9L C33 N4 SINGLE n 1.463 0.0100 1.463 0.0100 +T9L C31 N3 SINGLE y 1.343 0.0143 1.343 0.0143 +T9L N4 C29 SINGLE y 1.362 0.0200 1.362 0.0200 +T9L C29 N3 DOUBLE y 1.362 0.0200 1.362 0.0200 +T9L N3 C30 SINGLE n 1.463 0.0100 1.463 0.0100 +T9L O3 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +T9L O4 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +T9L O1 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +T9L O2 H4 SINGLE n 0.972 0.0180 0.866 0.0200 +T9L C33 H5 SINGLE n 1.092 0.0100 0.969 0.0154 +T9L C33 H6 SINGLE n 1.092 0.0100 0.969 0.0154 +T9L C33 H7 SINGLE n 1.092 0.0100 0.969 0.0154 +T9L C32 H8 SINGLE n 1.085 0.0150 0.944 0.0137 +T9L C31 H9 SINGLE n 1.085 0.0150 0.944 0.0137 +T9L C30 H10 SINGLE n 1.092 0.0100 0.969 0.0154 +T9L C30 H11 SINGLE n 1.092 0.0100 0.969 0.0154 +T9L C30 H12 SINGLE n 1.092 0.0100 0.969 0.0154 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +T9L RU C29 N4 125.8290 5.0 +T9L RU C29 N3 125.8290 5.0 +T9L RU O3 H1 109.47 5.0 +T9L RU O1 H3 109.47 5.0 +T9L RU O4 H2 109.47 5.0 +T9L RU O2 H4 109.47 5.0 +T9L N4 C33 H5 109.806 3.00 +T9L N4 C33 H6 109.806 3.00 +T9L N4 C33 H7 109.806 3.00 +T9L H5 C33 H6 109.447 1.93 +T9L H5 C33 H7 109.447 1.93 +T9L H6 C33 H7 109.447 1.93 +T9L C32 N4 C33 127.723 1.61 +T9L C32 N4 C29 108.342 3.00 +T9L C33 N4 C29 123.934 3.00 +T9L N4 C29 N3 108.342 3.00 +T9L C31 C32 N4 107.486 1.50 +T9L C31 C32 H8 126.547 1.50 +T9L N4 C32 H8 125.966 2.56 +T9L C32 C31 N3 107.486 1.50 +T9L C32 C31 H9 126.547 1.50 +T9L N3 C31 H9 125.966 2.56 +T9L C31 N3 C29 108.342 3.00 +T9L C31 N3 C30 127.723 1.61 +T9L C29 N3 C30 123.934 3.00 +T9L N3 C30 H10 109.806 3.00 +T9L N3 C30 H11 109.806 3.00 +T9L N3 C30 H12 109.806 3.00 +T9L H10 C30 H11 109.447 1.93 +T9L H10 C30 H12 109.447 1.93 +T9L H11 C30 H12 109.447 1.93 +T9L O4 RU C29 90.0 5.0 +T9L O4 RU O3 90.0 5.0 +T9L O4 RU O1 90.0 5.0 +T9L O4 RU O2 90.0 5.0 +T9L C29 RU O3 90.0 5.0 +T9L C29 RU O1 90.0 5.0 +T9L C29 RU O2 180.0 5.0 +T9L O3 RU O1 180.0 5.0 +T9L O3 RU O2 90.0 5.0 +T9L O1 RU O2 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +T9L sp2_sp3_1 C32 N4 C33 H5 150.000 20.0 6 +T9L const_0 N3 C29 N4 C33 180.000 0.0 1 +T9L const_1 C31 C32 N4 C33 180.000 0.0 1 +T9L const_2 N4 C29 N3 C30 180.000 0.0 1 +T9L const_3 N3 C31 C32 N4 0.000 0.0 1 +T9L const_4 C32 C31 N3 C30 180.000 0.0 1 +T9L sp2_sp3_2 C31 N3 C30 H10 150.000 20.0 6 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +T9L plan-2 RU 0.060 +T9L plan-2 C29 0.060 +T9L plan-2 N4 0.060 +T9L plan-2 N3 0.060 +T9L plan-1 C29 0.020 +T9L plan-1 C30 0.020 +T9L plan-1 C31 0.020 +T9L plan-1 C32 0.020 +T9L plan-1 C33 0.020 +T9L plan-1 H8 0.020 +T9L plan-1 H9 0.020 +T9L plan-1 N3 0.020 +T9L plan-1 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +T9L ring-1 N4 NO +T9L ring-1 C29 NO +T9L ring-1 C32 NO +T9L ring-1 C31 NO +T9L ring-1 N3 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +T9L acedrg 311 'dictionary generator' +T9L 'acedrg_database' 12 'data source' +T9L rdkit 2019.09.1 'Chemoinformatics tool' +T9L servalcat 0.4.93 'optimization tool' +T9L metalCoord 0.1.63 'metal coordination analysis' diff --git a/t/T9T.cif b/t/T9T.cif index 00ff02248..364be23ba 100644 --- a/t/T9T.cif +++ b/t/T9T.cif @@ -7,52 +7,53 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -T9T T9T 'triphenylstannanyl ' NON-POLYMER 34 19 . +T9T T9T triphenylstannanyl NON-POLYMER 33 18 . data_comp_T9T loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -T9T H19 H H 0.000 -0.001 0.003 0.001 -T9T C19 C CR16 0.000 -0.103 -1.075 0.002 -T9T C18 C CR16 0.000 1.024 -1.876 0.005 -T9T H18 H H 0.000 2.009 -1.426 0.005 -T9T C17 C CR16 0.000 0.893 -3.252 0.006 -T9T H17 H H 0.000 1.775 -3.880 0.013 -T9T C15 C CR16 0.000 -0.364 -3.827 -0.001 -T9T H15 H H 0.000 -0.466 -4.905 -0.004 -T9T C16 C CR16 0.000 -1.491 -3.026 -0.003 -T9T H16 H H 0.000 -2.476 -3.477 -0.008 -T9T C14 C CR6 0.000 -1.360 -1.650 0.001 -T9T SN7 SN SN 0.000 -3.112 -0.403 -0.002 -T9T C8 C CR6 0.000 -5.067 -1.297 -0.012 -T9T C13 C CR16 0.000 -6.193 -0.496 -0.008 -T9T H13 H H 0.000 -6.090 0.582 -0.001 -T9T C12 C CR16 0.000 -7.450 -1.070 -0.014 -T9T H12 H H 0.000 -8.333 -0.442 -0.011 -T9T C10 C CR16 0.000 -7.581 -2.447 -0.025 -T9T H10 H H 0.000 -8.566 -2.897 -0.035 -T9T C11 C CR16 0.000 -5.198 -2.674 -0.015 -T9T H11 H H 0.000 -4.316 -3.302 -0.013 -T9T C9 C CR16 0.000 -6.455 -3.249 -0.022 -T9T H9 H H 0.000 -6.558 -4.327 -0.026 -T9T C1 C CR6 0.000 -2.908 1.737 0.004 -T9T C3 C CR16 0.000 -4.035 2.538 -0.004 -T9T H3 H H 0.000 -5.019 2.088 -0.010 -T9T C5 C CR16 0.000 -3.904 3.915 -0.006 -T9T H5 H H 0.000 -4.786 4.543 -0.012 -T9T C6 C CR16 0.000 -2.646 4.489 0.000 -T9T H6 H H 0.000 -2.544 5.567 -0.002 -T9T C4 C CR16 0.000 -1.520 3.688 0.008 -T9T H4 H H 0.000 -0.535 4.139 0.014 -T9T C2 C CR16 0.000 -1.651 2.312 0.010 -T9T H2 H H 0.000 -0.768 1.684 0.016 +T9T SN7 SN7 SN SN 3.00 -0.698 -16.988 31.990 +T9T C1 C1 C CR6 -1 -1.757 -17.319 30.160 +T9T C2 C2 C CR16 0 -2.057 -18.613 29.757 +T9T C3 C3 C CR16 0 -2.150 -16.251 29.367 +T9T C4 C4 C CR16 0 -2.736 -18.832 28.585 +T9T C5 C5 C CR16 0 -2.830 -16.473 28.195 +T9T C6 C6 C CR16 0 -3.121 -17.762 27.807 +T9T C8 C8 C CR6 -1 -2.039 -16.832 33.651 +T9T C9 C9 C CR16 0 -3.904 -17.684 34.885 +T9T C10 C10 C CR16 0 -3.684 -16.736 35.859 +T9T C11 C11 C CR16 0 -3.086 -17.732 33.784 +T9T C12 C12 C CR16 0 -2.649 -15.834 35.739 +T9T C13 C13 C CR16 0 -1.830 -15.880 34.639 +T9T C14 C14 C CR6 -1 0.738 -18.534 32.344 +T9T C15 C15 C CR16 0 2.193 -20.248 31.525 +T9T C16 C16 C CR16 0 1.316 -19.221 31.285 +T9T C17 C17 C CR16 0 2.503 -20.595 32.822 +T9T C18 C18 C CR16 0 1.939 -19.920 33.882 +T9T C19 C19 C CR16 0 1.061 -18.893 33.645 +T9T H2 H2 H H 0 -1.797 -19.352 30.283 +T9T H3 H3 H H 0 -1.956 -15.365 29.624 +T9T H4 H4 H H 0 -2.941 -19.711 28.309 +T9T H5 H5 H H 0 -3.098 -15.747 27.654 +T9T H6 H6 H H 0 -3.589 -17.914 27.001 +T9T H9 H9 H H 0 -4.616 -18.297 34.978 +T9T H10 H10 H H 0 -4.247 -16.703 36.616 +T9T H11 H11 H H 0 -3.244 -18.386 33.123 +T9T H12 H12 H H 0 -2.508 -15.188 36.413 +T9T H13 H13 H H 0 -1.123 -15.259 34.566 +T9T H15 H15 H H 0 2.586 -20.718 30.806 +T9T H16 H16 H H 0 1.109 -18.991 30.394 +T9T H17 H17 H H 0 3.108 -21.301 32.985 +T9T H18 H18 H H 0 2.158 -20.166 34.766 +T9T H19 H19 H H 0 0.679 -18.437 34.377 loop_ _chem_comp_tree.comp_id @@ -63,86 +64,125 @@ _chem_comp_tree.connect_type T9T H19 n/a C19 START T9T C19 H19 C14 . T9T C18 C19 C17 . -T9T H18 C18 . . +T9T H18 C18 . . T9T C17 C18 C15 . -T9T H17 C17 . . +T9T H17 C17 . . T9T C15 C17 C16 . -T9T H15 C15 . . +T9T H15 C15 . . T9T C16 C15 H16 . -T9T H16 C16 . . +T9T H16 C16 . . T9T C14 C19 SN7 . -T9T SN7 C14 C1 . -T9T C8 SN7 C11 . -T9T C13 C8 C12 . -T9T H13 C13 . . +T9T SN7 C14 C1 . +T9T C8 SN7 C11 . +T9T C13 C8 C12 . +T9T H13 C13 . . T9T C12 C13 C10 . -T9T H12 C12 . . +T9T H12 C12 . . T9T C10 C12 H10 . -T9T H10 C10 . . -T9T C11 C8 C9 . -T9T H11 C11 . . -T9T C9 C11 H9 . -T9T H9 C9 . . -T9T C1 SN7 C3 . -T9T C3 C1 C5 . -T9T H3 C3 . . -T9T C5 C3 C6 . -T9T H5 C5 . . -T9T C6 C5 C4 . -T9T H6 C6 . . -T9T C4 C6 C2 . -T9T H4 C4 . . -T9T C2 C4 H2 . -T9T H2 C2 . END -T9T C1 C2 . ADD -T9T C9 C10 . ADD -T9T C14 C16 . ADD +T9T H10 C10 . . +T9T C11 C8 C9 . +T9T H11 C11 . . +T9T C9 C11 H9 . +T9T H9 C9 . . +T9T C1 SN7 C3 . +T9T C3 C1 C5 . +T9T H3 C3 . . +T9T C5 C3 C6 . +T9T H5 C5 . . +T9T C6 C5 C4 . +T9T H6 C6 . . +T9T C4 C6 C2 . +T9T H4 C4 . . +T9T C2 C4 H2 . +T9T H2 C2 . END +T9T C1 C2 . ADD +T9T C9 C10 . ADD +T9T C14 C16 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +T9T C1 C[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +T9T C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|C<3>,2|H<1>} +T9T C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|C<3>,2|H<1>} +T9T C4 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +T9T C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +T9T C6 C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|H<1>} +T9T C8 C[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +T9T C9 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +T9T C10 C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|H<1>} +T9T C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|C<3>,2|H<1>} +T9T C12 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +T9T C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|C<3>,2|H<1>} +T9T C14 C[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +T9T C15 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +T9T C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|C<3>,2|H<1>} +T9T C17 C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|H<1>} +T9T C18 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +T9T C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|C<3>,2|H<1>} +T9T H2 H(C[6a]C[6a]2) +T9T H3 H(C[6a]C[6a]2) +T9T H4 H(C[6a]C[6a]2) +T9T H5 H(C[6a]C[6a]2) +T9T H6 H(C[6a]C[6a]2) +T9T H9 H(C[6a]C[6a]2) +T9T H10 H(C[6a]C[6a]2) +T9T H11 H(C[6a]C[6a]2) +T9T H12 H(C[6a]C[6a]2) +T9T H13 H(C[6a]C[6a]2) +T9T H15 H(C[6a]C[6a]2) +T9T H16 H(C[6a]C[6a]2) +T9T H17 H(C[6a]C[6a]2) +T9T H18 H(C[6a]C[6a]2) +T9T H19 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -T9T C1 C2 double 1.390 0.020 1.390 0.020 -T9T C3 C1 single 1.390 0.020 1.390 0.020 -T9T C1 SN7 single 2.070 0.020 2.070 0.020 -T9T C2 C4 single 1.390 0.020 1.390 0.020 -T9T C5 C3 double 1.390 0.020 1.390 0.020 -T9T C4 C6 double 1.390 0.020 1.390 0.020 -T9T C6 C5 single 1.390 0.020 1.390 0.020 -T9T C8 SN7 single 2.070 0.020 2.070 0.020 -T9T SN7 C14 single 2.070 0.020 2.070 0.020 -T9T C11 C8 double 1.390 0.020 1.390 0.020 -T9T C13 C8 single 1.390 0.020 1.390 0.020 -T9T C9 C10 double 1.390 0.020 1.390 0.020 -T9T C9 C11 single 1.390 0.020 1.390 0.020 -T9T C10 C12 single 1.390 0.020 1.390 0.020 -T9T C12 C13 double 1.390 0.020 1.390 0.020 -T9T C14 C16 double 1.390 0.020 1.390 0.020 -T9T C14 C19 single 1.390 0.020 1.390 0.020 -T9T C16 C15 single 1.390 0.020 1.390 0.020 -T9T C15 C17 double 1.390 0.020 1.390 0.020 -T9T C17 C18 single 1.390 0.020 1.390 0.020 -T9T C18 C19 double 1.390 0.020 1.390 0.020 -T9T H2 C2 single 1.082 0.013 0.975 0.010 -T9T H3 C3 single 1.082 0.013 0.975 0.010 -T9T H4 C4 single 1.082 0.013 0.975 0.010 -T9T H5 C5 single 1.082 0.013 0.975 0.010 -T9T H6 C6 single 1.082 0.013 0.975 0.010 -T9T H9 C9 single 1.082 0.013 0.975 0.010 -T9T H10 C10 single 1.082 0.013 0.975 0.010 -T9T H11 C11 single 1.082 0.013 0.975 0.010 -T9T H12 C12 single 1.082 0.013 0.975 0.010 -T9T H13 C13 single 1.082 0.013 0.975 0.010 -T9T H15 C15 single 1.082 0.013 0.975 0.010 -T9T H16 C16 single 1.082 0.013 0.975 0.010 -T9T H17 C17 single 1.082 0.013 0.975 0.010 -T9T H18 C18 single 1.082 0.013 0.975 0.010 -T9T C19 H19 single 1.082 0.013 0.975 0.010 +T9T C1 SN7 SINGLE n 2.14 0.01 2.14 0.01 +T9T SN7 C8 SINGLE n 2.14 0.01 2.14 0.01 +T9T SN7 C14 SINGLE n 2.14 0.01 2.14 0.01 +T9T C1 C2 DOUBLE y 1.391 0.0200 1.391 0.0200 +T9T C1 C3 SINGLE y 1.391 0.0200 1.391 0.0200 +T9T C2 C4 SINGLE y 1.372 0.0133 1.372 0.0133 +T9T C3 C5 DOUBLE y 1.372 0.0133 1.372 0.0133 +T9T C4 C6 DOUBLE y 1.376 0.0151 1.376 0.0151 +T9T C5 C6 SINGLE y 1.376 0.0151 1.376 0.0151 +T9T C8 C11 DOUBLE y 1.391 0.0200 1.391 0.0200 +T9T C8 C13 SINGLE y 1.391 0.0200 1.391 0.0200 +T9T C9 C10 DOUBLE y 1.376 0.0151 1.376 0.0151 +T9T C9 C11 SINGLE y 1.372 0.0133 1.372 0.0133 +T9T C10 C12 SINGLE y 1.376 0.0151 1.376 0.0151 +T9T C12 C13 DOUBLE y 1.372 0.0133 1.372 0.0133 +T9T C14 C16 DOUBLE y 1.391 0.0200 1.391 0.0200 +T9T C14 C19 SINGLE y 1.391 0.0200 1.391 0.0200 +T9T C15 C16 SINGLE y 1.372 0.0133 1.372 0.0133 +T9T C15 C17 DOUBLE y 1.376 0.0151 1.376 0.0151 +T9T C17 C18 SINGLE y 1.376 0.0151 1.376 0.0151 +T9T C18 C19 DOUBLE y 1.372 0.0133 1.372 0.0133 +T9T C2 H2 SINGLE n 1.085 0.0150 0.943 0.0200 +T9T C3 H3 SINGLE n 1.085 0.0150 0.943 0.0200 +T9T C4 H4 SINGLE n 1.085 0.0150 0.944 0.0172 +T9T C5 H5 SINGLE n 1.085 0.0150 0.944 0.0172 +T9T C6 H6 SINGLE n 1.085 0.0150 0.944 0.0172 +T9T C9 H9 SINGLE n 1.085 0.0150 0.944 0.0172 +T9T C10 H10 SINGLE n 1.085 0.0150 0.944 0.0172 +T9T C11 H11 SINGLE n 1.085 0.0150 0.943 0.0200 +T9T C12 H12 SINGLE n 1.085 0.0150 0.944 0.0172 +T9T C13 H13 SINGLE n 1.085 0.0150 0.943 0.0200 +T9T C15 H15 SINGLE n 1.085 0.0150 0.944 0.0172 +T9T C16 H16 SINGLE n 1.085 0.0150 0.943 0.0200 +T9T C17 H17 SINGLE n 1.085 0.0150 0.944 0.0172 +T9T C18 H18 SINGLE n 1.085 0.0150 0.944 0.0172 +T9T C19 H19 SINGLE n 1.085 0.0150 0.943 0.0200 loop_ _chem_comp_angle.comp_id @@ -151,63 +191,63 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -T9T H19 C19 C18 120.000 3.000 -T9T H19 C19 C14 120.000 3.000 -T9T C18 C19 C14 120.000 3.000 -T9T C19 C18 H18 120.000 3.000 -T9T C19 C18 C17 120.000 3.000 -T9T H18 C18 C17 120.000 3.000 -T9T C18 C17 H17 120.000 3.000 -T9T C18 C17 C15 120.000 3.000 -T9T H17 C17 C15 120.000 3.000 -T9T C17 C15 H15 120.000 3.000 -T9T C17 C15 C16 120.000 3.000 -T9T H15 C15 C16 120.000 3.000 -T9T C15 C16 H16 120.000 3.000 -T9T C15 C16 C14 120.000 3.000 -T9T H16 C16 C14 120.000 3.000 -T9T C19 C14 SN7 120.000 3.000 -T9T C19 C14 C16 120.000 3.000 -T9T SN7 C14 C16 120.000 3.000 -T9T C14 SN7 C8 120.000 3.000 -T9T C14 SN7 C1 120.000 3.000 -T9T C8 SN7 C1 120.000 3.000 -T9T SN7 C8 C13 120.000 3.000 -T9T SN7 C8 C11 120.000 3.000 -T9T C13 C8 C11 120.000 3.000 -T9T C8 C13 H13 120.000 3.000 -T9T C8 C13 C12 120.000 3.000 -T9T H13 C13 C12 120.000 3.000 -T9T C13 C12 H12 120.000 3.000 -T9T C13 C12 C10 120.000 3.000 -T9T H12 C12 C10 120.000 3.000 -T9T C12 C10 H10 120.000 3.000 -T9T C12 C10 C9 120.000 3.000 -T9T H10 C10 C9 120.000 3.000 -T9T C8 C11 H11 120.000 3.000 -T9T C8 C11 C9 120.000 3.000 -T9T H11 C11 C9 120.000 3.000 -T9T C11 C9 H9 120.000 3.000 -T9T C11 C9 C10 120.000 3.000 -T9T H9 C9 C10 120.000 3.000 -T9T SN7 C1 C3 120.000 3.000 -T9T SN7 C1 C2 120.000 3.000 -T9T C3 C1 C2 120.000 3.000 -T9T C1 C3 H3 120.000 3.000 -T9T C1 C3 C5 120.000 3.000 -T9T H3 C3 C5 120.000 3.000 -T9T C3 C5 H5 120.000 3.000 -T9T C3 C5 C6 120.000 3.000 -T9T H5 C5 C6 120.000 3.000 -T9T C5 C6 H6 120.000 3.000 -T9T C5 C6 C4 120.000 3.000 -T9T H6 C6 C4 120.000 3.000 -T9T C6 C4 H4 120.000 3.000 -T9T C6 C4 C2 120.000 3.000 -T9T H4 C4 C2 120.000 3.000 -T9T C4 C2 H2 120.000 3.000 -T9T C4 C2 C1 120.000 3.000 -T9T H2 C2 C1 120.000 3.000 +T9T SN7 C1 C2 119.8580 5.0 +T9T SN7 C1 C3 119.8580 5.0 +T9T SN7 C8 C11 119.8580 5.0 +T9T SN7 C8 C13 119.8580 5.0 +T9T SN7 C14 C16 119.8580 5.0 +T9T SN7 C14 C19 119.8580 5.0 +T9T C2 C1 C3 120.284 3.00 +T9T C1 C2 C4 120.284 1.50 +T9T C1 C2 H2 120.556 1.50 +T9T C4 C2 H2 119.160 1.50 +T9T C1 C3 C5 120.284 1.50 +T9T C1 C3 H3 120.556 1.50 +T9T C5 C3 H3 119.160 1.50 +T9T C2 C4 C6 119.509 1.50 +T9T C2 C4 H4 120.512 1.50 +T9T C6 C4 H4 119.978 1.50 +T9T C3 C5 C6 119.509 1.50 +T9T C3 C5 H5 120.512 1.50 +T9T C6 C5 H5 119.978 1.50 +T9T C4 C6 C5 120.128 1.50 +T9T C4 C6 H6 119.936 1.50 +T9T C5 C6 H6 119.936 1.50 +T9T C11 C8 C13 120.284 3.00 +T9T C10 C9 C11 119.509 1.50 +T9T C10 C9 H9 119.978 1.50 +T9T C11 C9 H9 120.512 1.50 +T9T C9 C10 C12 120.128 1.50 +T9T C9 C10 H10 119.936 1.50 +T9T C12 C10 H10 119.936 1.50 +T9T C8 C11 C9 120.284 1.50 +T9T C8 C11 H11 120.556 1.50 +T9T C9 C11 H11 119.160 1.50 +T9T C10 C12 C13 119.509 1.50 +T9T C10 C12 H12 119.978 1.50 +T9T C13 C12 H12 120.512 1.50 +T9T C8 C13 C12 120.284 1.50 +T9T C8 C13 H13 120.556 1.50 +T9T C12 C13 H13 119.160 1.50 +T9T C16 C14 C19 120.284 3.00 +T9T C16 C15 C17 119.509 1.50 +T9T C16 C15 H15 120.512 1.50 +T9T C17 C15 H15 119.978 1.50 +T9T C14 C16 C15 120.284 1.50 +T9T C14 C16 H16 120.556 1.50 +T9T C15 C16 H16 119.160 1.50 +T9T C15 C17 C18 120.128 1.50 +T9T C15 C17 H17 119.936 1.50 +T9T C18 C17 H17 119.936 1.50 +T9T C17 C18 C19 119.509 1.50 +T9T C17 C18 H18 119.978 1.50 +T9T C19 C18 H18 120.512 1.50 +T9T C14 C19 C18 120.284 1.50 +T9T C14 C19 H19 120.556 1.50 +T9T C18 C19 H19 119.160 1.50 +T9T C1 SN7 C8 111.6 3.84 +T9T C1 SN7 C14 111.6 3.84 +T9T C8 SN7 C14 111.6 3.84 loop_ _chem_comp_tor.comp_id @@ -219,81 +259,107 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -T9T CONST_1 H19 C19 C18 C17 180.000 0.000 0 -T9T CONST_2 C19 C18 C17 C15 0.000 0.000 0 -T9T CONST_3 C18 C17 C15 C16 0.000 0.000 0 -T9T CONST_4 C17 C15 C16 C14 0.000 0.000 0 -T9T CONST_5 H19 C19 C14 SN7 0.000 0.000 0 -T9T CONST_6 C19 C14 C16 C15 0.000 0.000 0 -T9T var_1 C19 C14 SN7 C8 0.000 20.000 1 -T9T var_2 C13 C8 SN7 C14 0.000 20.000 1 -T9T CONST_7 SN7 C8 C13 C12 180.000 0.000 0 -T9T CONST_8 C8 C13 C12 C10 0.000 0.000 0 -T9T CONST_9 C13 C12 C10 C9 0.000 0.000 0 -T9T CONST_10 SN7 C8 C11 C9 180.000 0.000 0 -T9T CONST_11 C8 C11 C9 C10 0.000 0.000 0 -T9T CONST_12 C11 C9 C10 C12 0.000 0.000 0 -T9T var_3 C3 C1 SN7 C14 0.000 20.000 1 -T9T CONST_13 SN7 C1 C2 C4 180.000 0.000 0 -T9T CONST_14 SN7 C1 C3 C5 180.000 0.000 0 -T9T CONST_15 C1 C3 C5 C6 0.000 0.000 0 -T9T CONST_16 C3 C5 C6 C4 0.000 0.000 0 -T9T CONST_17 C5 C6 C4 C2 0.000 0.000 0 -T9T CONST_18 C6 C4 C2 C1 0.000 0.000 0 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -T9T chir_01 SN7 . . C14 cross3 C8 C1 . . . +T9T const_0 C3 C1 C2 C4 0.000 0.0 1 +T9T const_1 C2 C1 C3 C5 0.000 0.0 1 +T9T const_2 C10 C12 C13 C8 0.000 0.0 1 +T9T const_3 C19 C14 C16 C15 0.000 0.0 1 +T9T const_4 C16 C14 C19 C18 0.000 0.0 1 +T9T const_5 C17 C15 C16 C14 0.000 0.0 1 +T9T const_6 C16 C15 C17 C18 0.000 0.0 1 +T9T const_7 C15 C17 C18 C19 0.000 0.0 1 +T9T const_8 C17 C18 C19 C14 0.000 0.0 1 +T9T const_9 C1 C2 C4 C6 0.000 0.0 1 +T9T const_10 C1 C3 C5 C6 0.000 0.0 1 +T9T const_11 C2 C4 C6 C5 0.000 0.0 1 +T9T const_12 C3 C5 C6 C4 0.000 0.0 1 +T9T const_13 C12 C13 C8 C11 0.000 0.0 1 +T9T const_14 C9 C11 C8 C13 0.000 0.0 1 +T9T const_15 C12 C10 C9 C11 0.000 0.0 1 +T9T const_16 C8 C11 C9 C10 0.000 0.0 1 +T9T const_17 C9 C10 C12 C13 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -T9T plan-1 C1 0.020 -T9T plan-1 C2 0.020 -T9T plan-1 C3 0.020 -T9T plan-1 SN7 0.020 -T9T plan-1 C4 0.020 -T9T plan-1 C5 0.020 -T9T plan-1 C6 0.020 -T9T plan-1 H2 0.020 -T9T plan-1 H3 0.020 -T9T plan-1 H4 0.020 -T9T plan-1 H5 0.020 -T9T plan-1 H6 0.020 -T9T plan-2 C8 0.020 -T9T plan-2 SN7 0.020 -T9T plan-2 C11 0.020 -T9T plan-2 C13 0.020 -T9T plan-2 C9 0.020 +T9T plan-4 SN7 0.060 +T9T plan-4 C1 0.060 +T9T plan-4 C2 0.060 +T9T plan-4 C3 0.060 +T9T plan-5 SN7 0.060 +T9T plan-5 C8 0.060 +T9T plan-5 C11 0.060 +T9T plan-5 C13 0.060 +T9T plan-6 SN7 0.060 +T9T plan-6 C14 0.060 +T9T plan-6 C16 0.060 +T9T plan-6 C19 0.060 +T9T plan-1 C1 0.020 +T9T plan-1 C2 0.020 +T9T plan-1 C3 0.020 +T9T plan-1 C4 0.020 +T9T plan-1 C5 0.020 +T9T plan-1 C6 0.020 +T9T plan-1 H2 0.020 +T9T plan-1 H3 0.020 +T9T plan-1 H4 0.020 +T9T plan-1 H5 0.020 +T9T plan-1 H6 0.020 T9T plan-2 C10 0.020 +T9T plan-2 C11 0.020 T9T plan-2 C12 0.020 -T9T plan-2 H9 0.020 +T9T plan-2 C13 0.020 +T9T plan-2 C8 0.020 +T9T plan-2 C9 0.020 T9T plan-2 H10 0.020 T9T plan-2 H11 0.020 T9T plan-2 H12 0.020 T9T plan-2 H13 0.020 +T9T plan-2 H9 0.020 T9T plan-3 C14 0.020 -T9T plan-3 SN7 0.020 -T9T plan-3 C16 0.020 -T9T plan-3 C19 0.020 T9T plan-3 C15 0.020 +T9T plan-3 C16 0.020 T9T plan-3 C17 0.020 T9T plan-3 C18 0.020 +T9T plan-3 C19 0.020 T9T plan-3 H15 0.020 T9T plan-3 H16 0.020 T9T plan-3 H17 0.020 T9T plan-3 H18 0.020 T9T plan-3 H19 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +T9T ring-1 C1 YES +T9T ring-1 C2 YES +T9T ring-1 C3 YES +T9T ring-1 C4 YES +T9T ring-1 C5 YES +T9T ring-1 C6 YES +T9T ring-2 C8 YES +T9T ring-2 C9 YES +T9T ring-2 C10 YES +T9T ring-2 C11 YES +T9T ring-2 C12 YES +T9T ring-2 C13 YES +T9T ring-3 C14 YES +T9T ring-3 C15 YES +T9T ring-3 C16 YES +T9T ring-3 C17 YES +T9T ring-3 C18 YES +T9T ring-3 C19 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +T9T acedrg 311 'dictionary generator' +T9T 'acedrg_database' 12 'data source' +T9T rdkit 2019.09.1 'Chemoinformatics tool' +T9T servalcat 0.4.93 'optimization tool' +T9T metalCoord 0.1.63 'metal coordination analysis' diff --git a/t/T9U.cif b/t/T9U.cif new file mode 100644 index 000000000..8d3f0854e --- /dev/null +++ b/t/T9U.cif @@ -0,0 +1,211 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +T9U T9U "(1,3-dimethyl-2~{H}-imidazol-2-yl)-oxidanyl-oxidanylidene-ruthenium" NON-POLYMER 19 9 . + +data_comp_T9U +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +T9U RU RU RU RU 4.00 -45.471 4.189 -6.882 +T9U C29 C29 C CH1 -1 -47.072 4.959 -7.801 +T9U C30 C30 C CH3 0 -45.691 6.600 -9.167 +T9U C31 C31 C CR15 0 -47.621 7.105 -7.637 +T9U C32 C32 C CR15 0 -48.461 6.399 -6.837 +T9U C33 C33 C CH3 0 -48.816 3.989 -6.220 +T9U O1 O1 O O -1 -45.627 2.472 -5.610 +T9U O2 O2 O O -1 -45.805 5.468 -5.199 +T9U N4 N4 N NH0 0 -48.139 5.082 -6.927 +T9U N3 N3 N NH0 0 -46.763 6.236 -8.234 +T9U H1 H1 H H 0 -47.314 4.418 -8.535 +T9U H2 H2 H H 0 -45.910 7.445 -9.599 +T9U H3 H3 H H 0 -45.592 5.908 -9.846 +T9U H4 H4 H H 0 -44.854 6.696 -8.678 +T9U H5 H5 H H 0 -47.626 8.040 -7.762 +T9U H6 H6 H H 0 -49.154 6.756 -6.306 +T9U H7 H7 H H 0 -49.219 4.332 -5.403 +T9U H8 H8 H H 0 -48.175 3.291 -5.993 +T9U H9 H9 H H 0 -49.511 3.616 -6.791 +T9U H10 H10 H H 0 -46.207 1.919 -5.940 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +T9U C29 C[5](N[5]C[5]C)2(H){2|H<1>} +T9U C30 C(N[5]C[5]2)(H)3 +T9U C31 C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<4>,1|H<1>} +T9U C32 C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<4>,1|H<1>} +T9U C33 C(N[5]C[5]2)(H)3 +T9U O1 O(H) +T9U O2 O +T9U N4 N[5](C[5]C[5]H)(C[5]N[5]H)(CH3){1|C<4>,1|H<1>} +T9U N3 N[5](C[5]C[5]H)(C[5]N[5]H)(CH3){1|C<4>,1|H<1>} +T9U H1 H(C[5]N[5]2) +T9U H2 H(CN[5]HH) +T9U H3 H(CN[5]HH) +T9U H4 H(CN[5]HH) +T9U H5 H(C[5]C[5]N[5]) +T9U H6 H(C[5]C[5]N[5]) +T9U H7 H(CN[5]HH) +T9U H8 H(CN[5]HH) +T9U H9 H(CN[5]HH) +T9U H10 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +T9U C29 RU SINGLE n 1.98 0.1 1.98 0.1 +T9U RU O1 SINGLE n 2.14 0.08 2.14 0.08 +T9U RU O2 SINGLE n 2.14 0.08 2.14 0.08 +T9U C30 N3 SINGLE n 1.462 0.0146 1.462 0.0146 +T9U C29 N3 SINGLE n 1.387 0.0200 1.387 0.0200 +T9U C31 N3 SINGLE n 1.354 0.0200 1.354 0.0200 +T9U C29 N4 SINGLE n 1.387 0.0200 1.387 0.0200 +T9U C31 C32 DOUBLE n 1.347 0.0200 1.347 0.0200 +T9U C32 N4 SINGLE n 1.354 0.0200 1.354 0.0200 +T9U C33 N4 SINGLE n 1.462 0.0146 1.462 0.0146 +T9U C29 H1 SINGLE n 1.092 0.0100 0.943 0.0117 +T9U C30 H2 SINGLE n 1.092 0.0100 0.974 0.0103 +T9U C30 H3 SINGLE n 1.092 0.0100 0.974 0.0103 +T9U C30 H4 SINGLE n 1.092 0.0100 0.974 0.0103 +T9U C31 H5 SINGLE n 1.085 0.0150 0.943 0.0101 +T9U C32 H6 SINGLE n 1.085 0.0150 0.943 0.0101 +T9U C33 H7 SINGLE n 1.092 0.0100 0.974 0.0103 +T9U C33 H8 SINGLE n 1.092 0.0100 0.974 0.0103 +T9U C33 H9 SINGLE n 1.092 0.0100 0.974 0.0103 +T9U O1 H10 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +T9U RU C29 N3 109.47 5.0 +T9U RU C29 N4 109.47 5.0 +T9U RU C29 H1 109.47 5.0 +T9U RU O1 H10 109.47 5.0 +T9U N3 C29 N4 109.471 3.00 +T9U N3 C29 H1 109.471 3.00 +T9U N4 C29 H1 109.471 3.00 +T9U N3 C30 H2 109.482 1.50 +T9U N3 C30 H3 109.482 1.50 +T9U N3 C30 H4 109.482 1.50 +T9U H2 C30 H3 109.447 1.93 +T9U H2 C30 H4 109.447 1.93 +T9U H3 C30 H4 109.447 1.93 +T9U N3 C31 C32 107.187 1.84 +T9U N3 C31 H5 126.137 2.46 +T9U C32 C31 H5 126.678 1.50 +T9U C31 C32 N4 107.187 1.84 +T9U C31 C32 H6 126.678 1.50 +T9U N4 C32 H6 126.137 2.46 +T9U N4 C33 H7 109.482 1.50 +T9U N4 C33 H8 109.482 1.50 +T9U N4 C33 H9 109.482 1.50 +T9U H7 C33 H8 109.447 1.93 +T9U H7 C33 H9 109.447 1.93 +T9U H8 C33 H9 109.447 1.93 +T9U C29 N4 C32 109.285 3.00 +T9U C29 N4 C33 124.865 3.00 +T9U C32 N4 C33 125.850 1.97 +T9U C30 N3 C29 124.865 3.00 +T9U C30 N3 C31 125.850 1.97 +T9U C29 N3 C31 109.285 3.00 +T9U C29 RU O2 90.0 5.0 +T9U C29 RU O1 120.0 5.0 +T9U O2 RU O1 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +T9U sp2_sp3_1 C33 N4 C29 N3 180.000 20.0 6 +T9U sp2_sp3_2 C30 N3 C29 N4 180.000 20.0 6 +T9U sp2_sp3_3 C29 N3 C30 H2 150.000 20.0 6 +T9U sp2_sp2_1 N3 C31 C32 N4 0.000 5.0 1 +T9U sp2_sp2_2 C32 C31 N3 C30 180.000 5.0 1 +T9U sp2_sp2_3 C31 C32 N4 C33 180.000 5.0 1 +T9U sp2_sp3_4 C29 N4 C33 H7 150.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +T9U chir_1 C29 N3 N4 H1 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +T9U plan-1 C31 0.020 +T9U plan-1 C32 0.020 +T9U plan-1 H5 0.020 +T9U plan-1 N3 0.020 +T9U plan-2 C31 0.020 +T9U plan-2 C32 0.020 +T9U plan-2 H6 0.020 +T9U plan-2 N4 0.020 +T9U plan-3 C29 0.020 +T9U plan-3 C32 0.020 +T9U plan-3 C33 0.020 +T9U plan-3 N4 0.020 +T9U plan-4 C29 0.020 +T9U plan-4 C30 0.020 +T9U plan-4 C31 0.020 +T9U plan-4 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +T9U ring-1 C29 NO +T9U ring-1 C31 NO +T9U ring-1 C32 NO +T9U ring-1 N4 NO +T9U ring-1 N3 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +T9U acedrg 311 'dictionary generator' +T9U 'acedrg_database' 12 'data source' +T9U rdkit 2019.09.1 'Chemoinformatics tool' +T9U servalcat 0.4.93 'optimization tool' +T9U metalCoord 0.1.63 'metal coordination analysis' diff --git a/t/TBR.cif b/t/TBR.cif index 650623889..7227c7949 100644 --- a/t/TBR.cif +++ b/t/TBR.cif @@ -7,80 +7,37 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -TBR TBR 'HEXATANTALUM DODECABROMIDE ' NON-POLYMER 18 18 . +TBR TBR "HEXATANTALUM DODECABROMIDE" NON-POLYMER 12 0 . data_comp_TBR loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -TBR BR1 BR BR 0.000 0.000 0.000 0.000 -TBR TA2 TA TA 0.000 2.300 -1.193 0.243 -TBR TA6 TA TA 0.000 3.867 1.120 1.174 -TBR TA1 TA TA 0.000 1.938 1.420 -1.018 -TBR BR4 BR BR 0.000 1.961 2.883 1.143 -TBR BR8 BR BR 0.000 5.966 -0.210 2.014 -TBR BRB BR BR 0.000 5.489 3.034 0.439 -TBR BRC BR BR 0.000 2.399 -0.395 2.696 -TBR TA4 TA TA 0.000 5.165 -1.064 -0.309 -TBR BRA BR BR 0.000 5.142 -2.528 -2.472 -TBR BR9 BR BR 0.000 4.007 -3.038 0.904 -TBR TA5 TA TA 0.000 4.804 1.546 -1.573 -TBR BR3 BR BR 0.000 3.093 3.391 -2.234 -TBR BR6 BR BR 0.000 4.702 0.750 -4.025 -TBR BR7 BR BR 0.000 7.102 0.354 -1.329 -TBR TA3 TA TA 0.000 3.234 -0.766 -2.503 -TBR BR2 BR BR 0.000 1.136 0.565 -3.344 -TBR BR5 BR BR 0.000 1.614 -2.679 -1.766 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -TBR BR1 n/a TA2 START -TBR TA2 BR1 TA6 . -TBR TA6 TA2 TA5 . -TBR TA1 TA6 . . -TBR BR4 TA6 . . -TBR BR8 TA6 . . -TBR BRB TA6 . . -TBR BRC TA6 . . -TBR TA4 TA6 BR9 . -TBR BRA TA4 . . -TBR BR9 TA4 . . -TBR TA5 TA6 TA3 . -TBR BR3 TA5 . . -TBR BR6 TA5 . . -TBR BR7 TA5 . . -TBR TA3 TA5 BR5 . -TBR BR2 TA3 . . -TBR BR5 TA3 . END -TBR TA1 TA2 . ADD -TBR TA1 TA3 . ADD -TBR TA1 TA5 . ADD -TBR TA1 BR1 . ADD -TBR TA1 BR2 . ADD -TBR TA1 BR3 . ADD -TBR TA1 BR4 . ADD -TBR TA2 TA3 . ADD -TBR TA2 TA4 . ADD -TBR TA2 BR5 . ADD -TBR TA2 BR9 . ADD -TBR TA2 BRC . ADD -TBR TA3 TA4 . ADD -TBR TA3 BR6 . ADD -TBR TA3 BRA . ADD -TBR TA4 TA5 . ADD -TBR TA4 BR7 . ADD -TBR TA4 BR8 . ADD -TBR TA5 BRB . ADD +TBR TA1 TA1 TA TA 0.00 7.299 -7.630 32.431 +TBR TA2 TA2 TA TA 0.00 5.770 -10.673 32.349 +TBR TA3 TA3 TA TA 0.00 9.137 -10.471 32.825 +TBR TA4 TA4 TA TA 0.00 7.109 -11.428 35.390 +TBR TA5 TA5 TA TA 0.00 8.638 -8.385 35.471 +TBR TA6 TA6 TA TA 0.00 5.271 -8.587 34.996 +TBR BR1 BR1 BR BR -1 5.823 -8.751 30.775 +TBR BR2 BR2 BR BR -1 9.295 -8.542 31.266 +TBR BR3 BR3 BR BR -1 8.781 -6.391 33.995 +TBR BR4 BR4 BR BR -1 5.308 -6.599 33.505 +TBR BR5 BR5 BR BR -1 7.718 -11.680 31.181 +TBR BR6 BR6 BR BR -1 10.676 -9.320 34.401 +TBR BR7 BR7 BR BR -1 8.585 -10.307 37.045 +TBR BR8 BR8 BR BR -1 5.113 -10.516 36.555 +TBR BR9 BR9 BR BR -1 5.627 -12.667 33.826 +TBR BRA BRA BR BR -1 9.100 -12.459 34.316 +TBR BRB BRB BR BR -1 6.689 -7.378 36.640 +TBR BRC BRC BR BR -1 3.732 -9.737 33.420 loop_ _chem_comp_bond.comp_id @@ -91,42 +48,53 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -TBR TA1 TA2 single 2.924 0.020 2.924 0.020 -TBR TA1 TA3 single 2.943 0.020 2.943 0.020 -TBR TA1 TA5 single 2.922 0.020 2.922 0.020 -TBR TA1 TA6 single 2.936 0.020 2.936 0.020 -TBR TA1 BR1 single 2.609 0.020 2.609 0.020 -TBR TA1 BR2 single 2.604 0.020 2.604 0.020 -TBR TA1 BR3 single 2.588 0.020 2.588 0.020 -TBR TA1 BR4 single 2.610 0.020 2.610 0.020 -TBR TA2 TA3 single 2.932 0.020 2.932 0.020 -TBR TA2 TA4 single 2.921 0.020 2.921 0.020 -TBR TA6 TA2 single 2.946 0.020 2.946 0.020 -TBR TA2 BR1 single 2.602 0.020 2.602 0.020 -TBR TA2 BR5 single 2.591 0.020 2.591 0.020 -TBR TA2 BR9 single 2.600 0.020 2.600 0.020 -TBR TA2 BRC single 2.581 0.020 2.581 0.020 -TBR TA3 TA4 single 2.938 0.020 2.938 0.020 -TBR TA3 TA5 single 2.945 0.020 2.945 0.020 -TBR BR2 TA3 single 2.623 0.020 2.623 0.020 -TBR BR5 TA3 single 2.613 0.020 2.613 0.020 -TBR TA3 BRA single 2.598 0.020 2.598 0.020 -TBR TA3 BR6 single 2.601 0.020 2.601 0.020 -TBR TA4 TA5 single 2.923 0.020 2.923 0.020 -TBR TA4 TA6 single 2.943 0.020 2.943 0.020 -TBR TA4 BR7 single 2.608 0.020 2.608 0.020 -TBR TA4 BR8 single 2.602 0.020 2.602 0.020 -TBR BR9 TA4 single 2.590 0.020 2.590 0.020 -TBR BRA TA4 single 2.611 0.020 2.611 0.020 -TBR TA5 TA6 single 2.933 0.020 2.933 0.020 -TBR BR3 TA5 single 2.601 0.020 2.601 0.020 -TBR BR6 TA5 single 2.580 0.020 2.580 0.020 -TBR BR7 TA5 single 2.600 0.020 2.600 0.020 -TBR TA5 BRB single 2.594 0.020 2.594 0.020 -TBR BR4 TA6 single 2.596 0.020 2.596 0.020 -TBR BR8 TA6 single 2.623 0.020 2.623 0.020 -TBR BRB TA6 single 2.613 0.020 2.613 0.020 -TBR BRC TA6 single 2.601 0.020 2.601 0.020 +TBR TA1 TA2 SING 3.400 0.04 3.400 0.04 +TBR TA1 TA3 SING 3.400 0.04 3.400 0.04 +TBR TA1 TA5 SING 3.400 0.04 3.400 0.04 +TBR TA1 TA6 SING 3.400 0.04 3.400 0.04 +TBR TA1 BR1 SING 2.49 0.04 2.49 0.04 +TBR TA1 BR2 SING 2.49 0.04 2.49 0.04 +TBR TA1 BR3 SING 2.49 0.04 2.49 0.04 +TBR TA1 BR4 SING 2.49 0.04 2.49 0.04 +TBR TA2 TA3 SING 3.400 0.04 3.400 0.04 +TBR TA2 TA4 SING 3.400 0.04 3.400 0.04 +TBR TA2 TA6 SING 3.400 0.04 3.400 0.04 +TBR TA2 BR1 SING 2.49 0.04 2.49 0.04 +TBR TA2 BR5 SING 2.49 0.04 2.49 0.04 +TBR TA2 BR9 SING 2.49 0.04 2.49 0.04 +TBR TA2 BRC SING 2.49 0.04 2.49 0.04 +TBR TA3 TA4 SING 3.400 0.04 3.400 0.04 +TBR TA3 TA5 SING 3.400 0.04 3.400 0.04 +TBR TA3 BR2 SING 2.49 0.04 2.49 0.04 +TBR TA3 BR5 SING 2.49 0.04 2.49 0.04 +TBR TA3 BRA SING 2.49 0.04 2.49 0.04 +TBR TA3 BR6 SING 2.49 0.04 2.49 0.04 +TBR TA4 TA5 SING 3.400 0.04 3.400 0.04 +TBR TA4 TA6 SING 3.400 0.04 3.400 0.04 +TBR TA4 BR7 SING 2.49 0.04 2.49 0.04 +TBR TA4 BR8 SING 2.49 0.04 2.49 0.04 +TBR TA4 BR9 SING 2.49 0.04 2.49 0.04 +TBR TA4 BRA SING 2.49 0.04 2.49 0.04 +TBR TA5 TA6 SING 3.400 0.04 3.400 0.04 +TBR TA5 BR3 SING 2.49 0.04 2.49 0.04 +TBR TA5 BR6 SING 2.49 0.04 2.49 0.04 +TBR TA5 BR7 SING 2.49 0.04 2.49 0.04 +TBR TA5 BRB SING 2.49 0.04 2.49 0.04 +TBR TA6 BR4 SING 2.49 0.04 2.49 0.04 +TBR TA6 BR8 SING 2.49 0.04 2.49 0.04 +TBR TA6 BRB SING 2.49 0.04 2.49 0.04 +TBR TA6 BRC SING 2.49 0.04 2.49 0.04 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +TBR acedrg 311 'dictionary generator' +TBR 'acedrg_database' 12 'data source' +TBR rdkit 2019.09.1 'Chemoinformatics tool' +TBR metalCoord 0.1.63 'metal coordination analysis' +TBR servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -135,247 +103,39 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -TBR TA2 BR1 TA1 60.000 3.000 -TBR BR1 TA2 TA6 98.043 3.000 -TBR BR1 TA2 TA1 55.993 3.000 -TBR BR1 TA2 TA3 97.313 3.000 -TBR BR1 TA2 TA4 146.007 3.000 -TBR BR1 TA2 BR5 87.519 3.000 -TBR BR1 TA2 BR9 158.396 3.000 -TBR BR1 TA2 BRC 88.926 3.000 -TBR TA1 TA2 TA3 60.334 3.000 -TBR TA1 TA2 TA4 90.021 3.000 -TBR TA3 TA2 TA4 60.248 3.000 -TBR TA1 TA2 BR5 98.356 3.000 -TBR TA3 TA2 BR5 56.066 3.000 -TBR TA4 TA2 BR5 97.931 3.000 -TBR TA1 TA2 BR9 145.611 3.000 -TBR TA3 TA2 BR9 97.594 3.000 -TBR TA4 TA2 BR9 55.592 3.000 -TBR BR5 TA2 BR9 87.917 3.000 -TBR TA1 TA2 BRC 97.959 3.000 -TBR TA3 TA2 BRC 146.363 3.000 -TBR TA4 TA2 BRC 97.370 3.000 -TBR BR5 TA2 BRC 157.556 3.000 -TBR BR9 TA2 BRC 87.282 3.000 -TBR TA6 TA2 TA1 60.021 3.000 -TBR TA6 TA2 TA3 90.677 3.000 -TBR TA6 TA2 TA4 60.204 3.000 -TBR TA6 TA2 BR5 146.742 3.000 -TBR TA6 TA2 BR9 97.327 3.000 -TBR TA6 TA2 BRC 55.692 3.000 -TBR TA2 TA6 TA1 59.623 3.000 -TBR TA2 TA6 BR4 97.960 3.000 -TBR TA2 TA6 BR8 97.387 3.000 -TBR TA2 TA6 BRB 144.725 3.000 -TBR TA2 TA6 BRC 55.035 3.000 -TBR TA2 TA6 TA4 59.489 3.000 -TBR TA2 TA6 TA5 89.312 3.000 -TBR TA1 TA6 BR4 55.893 3.000 -TBR TA1 TA6 BR8 144.762 3.000 -TBR BR4 TA6 BR8 159.323 3.000 -TBR TA1 TA6 BRB 97.075 3.000 -TBR BR4 TA6 BRB 87.441 3.000 -TBR BR8 TA6 BRB 88.001 3.000 -TBR TA1 TA6 BRC 97.199 3.000 -TBR BR4 TA6 BRC 89.314 3.000 -TBR BR8 TA6 BRC 88.194 3.000 -TBR BRB TA6 BRC 160.239 3.000 -TBR TA1 TA6 TA4 89.378 3.000 -TBR BR4 TA6 TA4 145.266 3.000 -TBR BR8 TA6 TA4 55.388 3.000 -TBR BRB TA6 TA4 97.362 3.000 -TBR BRC TA6 TA4 96.387 3.000 -TBR TA1 TA6 TA5 59.710 3.000 -TBR BR4 TA6 TA5 97.158 3.000 -TBR BR8 TA6 TA5 96.799 3.000 -TBR BRB TA6 TA5 55.413 3.000 -TBR BRC TA6 TA5 144.341 3.000 -TBR TA4 TA6 TA5 59.662 3.000 -TBR TA6 TA1 TA2 60.356 3.000 -TBR TA6 TA1 TA3 90.663 3.000 -TBR TA6 TA1 TA5 60.105 3.000 -TBR TA6 TA1 BR1 98.119 3.000 -TBR TA6 TA1 BR2 146.705 3.000 -TBR TA6 TA1 BR3 97.766 3.000 -TBR TA6 TA1 BR4 55.455 3.000 -TBR TA2 TA1 TA3 59.976 3.000 -TBR TA2 TA1 TA5 89.961 3.000 -TBR TA3 TA1 TA5 60.285 3.000 -TBR TA2 TA1 BR1 55.750 3.000 -TBR TA3 TA1 BR1 96.886 3.000 -TBR TA5 TA1 BR1 145.703 3.000 -TBR TA2 TA1 BR2 97.477 3.000 -TBR TA3 TA1 BR2 56.045 3.000 -TBR TA5 TA1 BR2 98.442 3.000 -TBR BR1 TA1 BR2 86.621 3.000 -TBR TA2 TA1 BR3 145.911 3.000 -TBR TA3 TA1 BR3 97.593 3.000 -TBR TA5 TA1 BR3 55.952 3.000 -TBR BR1 TA1 BR3 158.317 3.000 -TBR BR2 TA1 BR3 88.170 3.000 -TBR TA2 TA1 BR4 98.192 3.000 -TBR TA3 TA1 BR4 146.113 3.000 -TBR TA5 TA1 BR4 97.141 3.000 -TBR BR1 TA1 BR4 89.339 3.000 -TBR BR2 TA1 BR4 157.840 3.000 -TBR BR3 TA1 BR4 87.594 3.000 -TBR TA6 BR4 TA1 60.000 3.000 -TBR TA6 BR8 TA4 60.000 3.000 -TBR TA6 BRB TA5 60.000 3.000 -TBR TA6 BRC TA2 60.000 3.000 -TBR TA6 TA4 BRA 146.068 3.000 -TBR TA6 TA4 BR9 97.617 3.000 -TBR TA6 TA4 TA2 60.306 3.000 -TBR TA6 TA4 TA3 90.628 3.000 -TBR TA6 TA4 TA5 60.012 3.000 -TBR TA6 TA4 BR7 96.934 3.000 -TBR TA6 TA4 BR8 56.066 3.000 -TBR BRA TA4 BR9 87.516 3.000 -TBR TA2 TA4 TA3 60.062 3.000 -TBR TA2 TA4 TA5 89.985 3.000 -TBR TA3 TA4 TA5 60.329 3.000 -TBR TA2 TA4 BR7 145.718 3.000 -TBR TA3 TA4 BR7 98.095 3.000 -TBR TA5 TA4 BR7 55.738 3.000 -TBR TA2 TA4 BR8 98.470 3.000 -TBR TA3 TA4 BR8 146.691 3.000 -TBR TA5 TA4 BR8 97.528 3.000 -TBR BR7 TA4 BR8 86.685 3.000 -TBR BRA TA4 TA2 97.073 3.000 -TBR BR9 TA4 TA2 55.902 3.000 -TBR BRA TA4 TA3 55.445 3.000 -TBR BR9 TA4 TA3 97.675 3.000 -TBR BRA TA4 TA5 98.141 3.000 -TBR BR9 TA4 TA5 145.886 3.000 -TBR BRA TA4 BR7 89.307 3.000 -TBR BR9 TA4 BR7 158.360 3.000 -TBR BRA TA4 BR8 157.864 3.000 -TBR BR9 TA4 BR8 88.239 3.000 -TBR TA4 BRA TA3 60.000 3.000 -TBR TA4 BR9 TA2 60.000 3.000 -TBR TA6 TA5 BR3 97.516 3.000 -TBR TA6 TA5 BR6 146.372 3.000 -TBR TA6 TA5 BR7 97.333 3.000 -TBR TA6 TA5 TA3 90.669 3.000 -TBR TA6 TA5 TA1 60.185 3.000 -TBR TA6 TA5 TA4 60.326 3.000 -TBR TA6 TA5 BRB 56.026 3.000 -TBR BR3 TA5 BR6 87.235 3.000 -TBR BR3 TA5 BR7 158.469 3.000 -TBR BR6 TA5 BR7 88.992 3.000 -TBR BR3 TA5 TA3 97.236 3.000 -TBR BR6 TA5 TA3 55.710 3.000 -TBR BR7 TA5 TA3 98.092 3.000 -TBR TA1 TA5 TA4 90.032 3.000 -TBR TA1 TA5 BRB 97.853 3.000 -TBR TA4 TA5 BRB 98.283 3.000 -TBR BR3 TA5 TA1 55.512 3.000 -TBR BR6 TA5 TA1 97.387 3.000 -TBR BR7 TA5 TA1 146.013 3.000 -TBR TA3 TA5 TA1 60.215 3.000 -TBR BR3 TA5 TA4 145.542 3.000 -TBR BR6 TA5 TA4 98.048 3.000 -TBR BR7 TA5 TA4 55.988 3.000 -TBR TA3 TA5 TA4 60.085 3.000 -TBR BR3 TA5 BRB 87.945 3.000 -TBR BR6 TA5 BRB 157.585 3.000 -TBR BR7 TA5 BRB 87.511 3.000 -TBR TA3 TA5 BRB 146.694 3.000 -TBR TA5 BR3 TA1 60.000 3.000 -TBR TA5 BR6 TA3 60.000 3.000 -TBR TA5 BR7 TA4 60.000 3.000 -TBR TA5 TA3 BR2 97.426 3.000 -TBR TA5 TA3 BR5 144.697 3.000 -TBR TA5 TA3 TA1 59.500 3.000 -TBR TA5 TA3 TA2 89.343 3.000 -TBR TA5 TA3 TA4 59.586 3.000 -TBR TA5 TA3 BR6 55.015 3.000 -TBR TA5 TA3 BRA 97.908 3.000 -TBR BR2 TA3 BR5 88.055 3.000 -TBR TA1 TA3 TA2 59.690 3.000 -TBR TA1 TA3 TA4 89.331 3.000 -TBR TA2 TA3 TA4 59.690 3.000 -TBR TA1 TA3 BR6 96.379 3.000 -TBR TA2 TA3 BR6 144.353 3.000 -TBR TA4 TA3 BR6 97.186 3.000 -TBR TA1 TA3 BRA 145.218 3.000 -TBR TA2 TA3 BRA 97.113 3.000 -TBR TA4 TA3 BRA 55.892 3.000 -TBR BR6 TA3 BRA 89.311 3.000 -TBR BR2 TA3 TA1 55.429 3.000 -TBR BR5 TA3 TA1 97.380 3.000 -TBR BR2 TA3 TA2 96.839 3.000 -TBR BR5 TA3 TA2 55.354 3.000 -TBR BR2 TA3 TA4 144.757 3.000 -TBR BR5 TA3 TA4 97.024 3.000 -TBR BR2 TA3 BR6 88.194 3.000 -TBR BR5 TA3 BR6 160.287 3.000 -TBR BR2 TA3 BRA 159.330 3.000 -TBR BR5 TA3 BRA 87.409 3.000 -TBR TA3 BR2 TA1 60.000 3.000 -TBR TA3 BR5 TA2 60.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -TBR var_1 BR1 TA2 TA3 TA5 98.240 20.000 1 -TBR var_2 BR1 TA2 TA4 TA6 55.892 20.000 1 -TBR var_3 TA1 TA2 BR5 TA3 0.000 20.000 1 -TBR var_4 TA1 TA2 BR9 TA4 0.000 20.000 1 -TBR var_5 BR1 TA2 BRC TA6 0.000 20.000 1 -TBR var_6 BR1 TA2 TA6 TA5 -97.525 20.000 1 -TBR var_7 TA6 TA1 TA2 BR1 125.737 20.000 1 -TBR var_8 TA6 TA1 TA3 TA5 -54.513 20.000 1 -TBR var_9 TA6 TA1 BR1 TA2 0.000 20.000 1 -TBR var_10 TA6 TA1 BR2 TA3 0.000 20.000 1 -TBR var_11 TA6 TA1 BR3 TA5 0.000 20.000 1 -TBR var_12 TA2 TA6 BR4 TA1 0.000 20.000 1 -TBR var_13 TA2 TA6 BR8 TA4 0.000 20.000 1 -TBR var_14 TA1 TA6 BRB TA5 0.000 20.000 1 -TBR var_15 TA2 TA6 TA4 BR9 -43.335 20.000 1 -TBR var_16 BR9 TA4 BR7 TA5 0.000 20.000 1 -TBR var_17 TA6 TA4 BRA TA3 0.000 20.000 1 -TBR var_18 TA2 TA4 BR9 TA2 0.000 20.000 1 -TBR var_19 TA2 TA6 TA5 TA3 0.042 20.000 1 -TBR var_20 TA6 TA5 BR3 TA1 0.000 20.000 1 -TBR var_21 TA6 TA5 BR6 TA3 0.000 20.000 1 -TBR var_22 TA1 TA5 BR7 TA4 0.000 20.000 1 -TBR var_23 TA6 TA5 TA3 BR5 -0.402 20.000 1 -TBR var_24 TA5 TA3 TA4 TA6 54.443 20.000 1 -TBR var_25 TA2 TA3 BRA TA4 0.000 20.000 1 -TBR var_26 TA5 TA3 BR2 TA1 0.000 20.000 1 -TBR var_27 TA1 TA3 BR5 TA2 0.000 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -TBR chir_01 BR1 . . TA2 cross6 TA1 . . . . -TBR chir_02 BR2 . . TA3 cross6 TA1 . . . . -TBR chir_03 BR3 . . TA5 cross6 TA1 . . . . -TBR chir_04 BR4 . . TA6 cross6 TA1 . . . . -TBR chir_05 BR5 . . TA3 cross6 TA2 . . . . -TBR chir_06 BR6 . . TA5 cross6 TA3 . . . . -TBR chir_07 BR7 . . TA5 cross6 TA4 . . . . -TBR chir_08 BR8 . . TA6 cross6 TA4 . . . . -TBR chir_09 BR9 . . TA4 cross6 TA2 . . . . -TBR chir_10 BRA . . TA4 cross6 TA3 . . . . -TBR chir_11 BRB . . TA6 cross6 TA5 . . . . -TBR chir_12 BRC . . TA6 cross6 TA2 . . . . +TBR BR1 TA1 BR2 90.0 5.0 +TBR BR1 TA1 BR3 180.0 5.0 +TBR BR1 TA1 BR4 90.0 5.0 +TBR BR2 TA1 BR3 90.0 5.0 +TBR BR2 TA1 BR4 180.0 5.0 +TBR BR3 TA1 BR4 90.0 5.0 +TBR BR1 TA2 BR5 90.0 5.0 +TBR BR1 TA2 BR9 180.0 5.0 +TBR BR1 TA2 BRC 90.0 5.0 +TBR BR5 TA2 BR9 90.0 5.0 +TBR BR5 TA2 BRC 180.0 5.0 +TBR BR9 TA2 BRC 90.0 5.0 +TBR BR2 TA3 BR5 90.0 5.0 +TBR BR2 TA3 BRA 180.0 5.0 +TBR BR2 TA3 BR6 90.0 5.0 +TBR BR5 TA3 BRA 90.0 5.0 +TBR BR5 TA3 BR6 180.0 5.0 +TBR BRA TA3 BR6 90.0 5.0 +TBR BR7 TA4 BR8 90.0 5.0 +TBR BR7 TA4 BR9 180.0 5.0 +TBR BR7 TA4 BRA 90.0 5.0 +TBR BR8 TA4 BR9 90.0 5.0 +TBR BR8 TA4 BRA 180.0 5.0 +TBR BR9 TA4 BRA 90.0 5.0 +TBR BR3 TA5 BR6 90.0 5.0 +TBR BR3 TA5 BR7 180.0 5.0 +TBR BR3 TA5 BRB 90.0 5.0 +TBR BR6 TA5 BR7 90.0 5.0 +TBR BR6 TA5 BRB 180.0 5.0 +TBR BR7 TA5 BRB 90.0 5.0 +TBR BR4 TA6 BR8 180.0 5.0 +TBR BR4 TA6 BRB 90.0 5.0 +TBR BR4 TA6 BRC 90.0 5.0 +TBR BR8 TA6 BRB 90.0 5.0 +TBR BR8 TA6 BRC 90.0 5.0 +TBR BRB TA6 BRC 180.0 5.0 diff --git a/t/TBY.cif b/t/TBY.cif index 246964580..21c2cbfc6 100644 --- a/t/TBY.cif +++ b/t/TBY.cif @@ -7,58 +7,59 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -TBY TBY 'tributylstannanyl ' NON-POLYMER 40 13 . +TBY TBY tributylstannanyl NON-POLYMER 39 12 . data_comp_TBY loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -TBY C13 C CH3 0.000 0.000 0.000 0.000 -TBY H13 H H 0.000 -0.105 0.605 -0.865 -TBY H13A H H 0.000 -0.105 0.605 0.865 -TBY H13B H H 0.000 0.961 -0.447 0.000 -TBY C12 C CH2 0.000 -1.075 -1.089 0.000 -TBY H12 H H 0.000 -0.962 -1.710 0.891 -TBY H12A H H 0.000 -0.962 -1.710 -0.891 -TBY C11 C CH2 0.000 -2.460 -0.439 0.000 -TBY H11 H H 0.000 -2.569 0.182 -0.891 -TBY H11A H H 0.000 -2.569 0.182 0.891 -TBY C10 C CH2 0.000 -3.534 -1.528 0.000 -TBY H10 H H 0.000 -3.422 -2.149 0.891 -TBY H10A H H 0.000 -3.422 -2.149 -0.891 -TBY SN1 SN SN 0.000 -5.481 -0.616 0.000 -TBY C6 C CH2 0.000 -5.663 1.527 0.000 -TBY H6 H H 0.000 -5.180 1.932 -0.891 -TBY H6A H H 0.000 -5.180 1.932 0.891 -TBY C7 C CH2 0.000 -7.144 1.912 0.000 -TBY H7 H H 0.000 -7.625 1.505 0.891 -TBY H7A H H 0.000 -7.625 1.505 -0.891 -TBY C8 C CH2 0.000 -7.273 3.437 0.000 -TBY H8 H H 0.000 -6.790 3.843 -0.891 -TBY H8A H H 0.000 -6.790 3.843 0.891 -TBY C9 C CH3 0.000 -8.754 3.823 0.000 -TBY H9B H H 0.000 -9.225 3.430 -0.865 -TBY H9A H H 0.000 -9.225 3.430 0.865 -TBY H9 H H 0.000 -8.848 4.879 0.000 -TBY C2 C CH2 0.000 -7.245 -1.845 0.000 -TBY H2 H H 0.000 -7.248 -2.476 0.891 -TBY H2A H H 0.000 -7.248 -2.476 -0.891 -TBY C3 C CH2 0.000 -8.487 -0.953 0.000 -TBY H3 H H 0.000 -8.482 -0.322 -0.891 -TBY H3A H H 0.000 -8.482 -0.322 0.891 -TBY C4 C CH2 0.000 -9.743 -1.827 0.000 -TBY H4 H H 0.000 -9.747 -2.458 0.891 -TBY H4A H H 0.000 -9.747 -2.458 -0.891 -TBY C5 C CH3 0.000 -10.986 -0.935 0.000 -TBY H5B H H 0.000 -10.984 -0.320 -0.864 -TBY H5A H H 0.000 -11.858 -1.537 -0.001 -TBY H5 H H 0.000 -10.985 -0.322 0.865 +TBY SN1 SN1 SN SN 3.00 -0.502 -17.351 30.418 +TBY C11 C11 C CH2 0 -1.825 -16.786 33.081 +TBY C10 C10 C CH2 -1 -0.826 -16.133 32.148 +TBY C2 C2 C CH2 -1 1.228 -18.594 30.627 +TBY C3 C3 C CH2 0 1.543 -18.901 32.078 +TBY C4 C4 C CH2 0 0.589 -19.875 32.760 +TBY C5 C5 C CH3 0 0.694 -19.998 34.268 +TBY C6 C6 C CH2 -1 -2.199 -18.524 29.849 +TBY C7 C7 C CH2 0 -2.638 -18.190 28.436 +TBY C8 C8 C CH2 0 -3.589 -17.005 28.311 +TBY C9 C9 C CH3 0 -3.790 -16.407 26.929 +TBY C12 C12 C CH2 0 -2.125 -15.993 34.347 +TBY C13 C13 C CH3 0 -3.120 -16.600 35.318 +TBY H11 H11 H H 0 -1.488 -17.670 33.338 +TBY H11A H11A H H 0 -2.665 -16.932 32.594 +TBY H10 H10 H H 0 -1.149 -15.291 31.864 +TBY H10A H10A H H 0 0.003 -16.020 32.589 +TBY H2 H2 H H 0 1.945 -18.100 30.261 +TBY H2A H2A H H 0 1.119 -19.393 30.133 +TBY H3 H3 H H 0 1.562 -18.058 32.581 +TBY H3A H3A H H 0 2.447 -19.278 32.133 +TBY H4 H4 H H 0 0.755 -20.757 32.365 +TBY H4A H4A H H 0 -0.335 -19.627 32.540 +TBY H5 H5 H H 0 0.043 -20.651 34.588 +TBY H5A H5A H H 0 0.512 -19.131 34.680 +TBY H5B H5B H H 0 1.592 -20.290 34.512 +TBY H6 H6 H H 0 -2.919 -18.460 30.458 +TBY H6A H6A H H 0 -1.892 -19.418 29.854 +TBY H7 H7 H H 0 -3.080 -18.975 28.048 +TBY H7A H7A H H 0 -1.839 -18.021 27.892 +TBY H8 H8 H H 0 -3.279 -16.290 28.909 +TBY H8A H8A H H 0 -4.460 -17.308 28.645 +TBY H9 H9 H H 0 -4.494 -15.732 26.966 +TBY H9A H9A H H 0 -4.046 -17.109 26.301 +TBY H9B H9B H H 0 -2.959 -15.992 26.630 +TBY H12 H12 H H 0 -2.459 -15.110 34.077 +TBY H12A H12A H H 0 -1.277 -15.854 34.822 +TBY H13 H13 H H 0 -3.237 -16.003 36.081 +TBY H13A H13A H H 0 -2.788 -17.463 35.630 +TBY H13B H13B H H 0 -3.979 -16.725 34.872 loop_ _chem_comp_tree.comp_id @@ -66,95 +67,140 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -TBY C13 n/a C12 START -TBY H13 C13 . . -TBY H13A C13 . . -TBY H13B C13 . . -TBY C12 C13 C11 . -TBY H12 C12 . . -TBY H12A C12 . . -TBY C11 C12 C10 . -TBY H11 C11 . . -TBY H11A C11 . . -TBY C10 C11 SN1 . -TBY H10 C10 . . -TBY H10A C10 . . -TBY SN1 C10 C2 . -TBY C6 SN1 C7 . -TBY H6 C6 . . -TBY H6A C6 . . -TBY C7 C6 C8 . -TBY H7 C7 . . -TBY H7A C7 . . -TBY C8 C7 C9 . -TBY H8 C8 . . -TBY H8A C8 . . -TBY C9 C8 H9 . -TBY H9B C9 . . -TBY H9A C9 . . -TBY H9 C9 . . -TBY C2 SN1 C3 . -TBY H2 C2 . . -TBY H2A C2 . . -TBY C3 C2 C4 . -TBY H3 C3 . . -TBY H3A C3 . . -TBY C4 C3 C5 . -TBY H4 C4 . . -TBY H4A C4 . . -TBY C5 C4 H5 . -TBY H5B C5 . . -TBY H5A C5 . . -TBY H5 C5 . END +TBY C13 n/a C12 START +TBY H13 C13 . . +TBY H13A C13 . . +TBY H13B C13 . . +TBY C12 C13 C11 . +TBY H12 C12 . . +TBY H12A C12 . . +TBY C11 C12 C10 . +TBY H11 C11 . . +TBY H11A C11 . . +TBY C10 C11 SN1 . +TBY H10 C10 . . +TBY H10A C10 . . +TBY SN1 C10 C2 . +TBY C6 SN1 C7 . +TBY H6 C6 . . +TBY H6A C6 . . +TBY C7 C6 C8 . +TBY H7 C7 . . +TBY H7A C7 . . +TBY C8 C7 C9 . +TBY H8 C8 . . +TBY H8A C8 . . +TBY C9 C8 H9 . +TBY H9B C9 . . +TBY H9A C9 . . +TBY H9 C9 . . +TBY C2 SN1 C3 . +TBY H2 C2 . . +TBY H2A C2 . . +TBY C3 C2 C4 . +TBY H3 C3 . . +TBY H3A C3 . . +TBY C4 C3 C5 . +TBY H4 C4 . . +TBY H4A C4 . . +TBY C5 C4 H5 . +TBY H5B C5 . . +TBY H5A C5 . . +TBY H5 C5 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +TBY C11 C(CCHH)(CHH)(H)2 +TBY C10 C(CCHH)(H)2 +TBY C2 C(CCHH)(H)2 +TBY C3 C(CCHH)(CHH)(H)2 +TBY C4 C(CCHH)(CH3)(H)2 +TBY C5 C(CCHH)(H)3 +TBY C6 C(CCHH)(H)2 +TBY C7 C(CCHH)(CHH)(H)2 +TBY C8 C(CCHH)(CH3)(H)2 +TBY C9 C(CCHH)(H)3 +TBY C12 C(CCHH)(CH3)(H)2 +TBY C13 C(CCHH)(H)3 +TBY H11 H(CCCH) +TBY H11A H(CCCH) +TBY H10 H(CCH) +TBY H10A H(CCH) +TBY H2 H(CCH) +TBY H2A H(CCH) +TBY H3 H(CCCH) +TBY H3A H(CCCH) +TBY H4 H(CCCH) +TBY H4A H(CCCH) +TBY H5 H(CCHH) +TBY H5A H(CCHH) +TBY H5B H(CCHH) +TBY H6 H(CCH) +TBY H6A H(CCH) +TBY H7 H(CCCH) +TBY H7A H(CCCH) +TBY H8 H(CCCH) +TBY H8A H(CCCH) +TBY H9 H(CCHH) +TBY H9A H(CCHH) +TBY H9B H(CCHH) +TBY H12 H(CCCH) +TBY H12A H(CCCH) +TBY H13 H(CCHH) +TBY H13A H(CCHH) +TBY H13B H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -TBY C10 C11 single 1.524 0.020 1.524 0.020 -TBY C11 C12 single 1.524 0.020 1.524 0.020 -TBY SN1 C10 single 2.137 0.020 2.137 0.020 -TBY C2 SN1 single 2.137 0.020 2.137 0.020 -TBY C6 SN1 single 2.137 0.020 2.137 0.020 -TBY C3 C2 single 1.524 0.020 1.524 0.020 -TBY C4 C3 single 1.524 0.020 1.524 0.020 -TBY C5 C4 single 1.513 0.020 1.513 0.020 -TBY C7 C6 single 1.524 0.020 1.524 0.020 -TBY C8 C7 single 1.524 0.020 1.524 0.020 -TBY C9 C8 single 1.513 0.020 1.513 0.020 -TBY C12 C13 single 1.513 0.020 1.513 0.020 -TBY H11 C11 single 1.089 0.010 0.989 0.005 -TBY H11A C11 single 1.089 0.010 0.989 0.005 -TBY H10 C10 single 1.089 0.010 0.989 0.005 -TBY H10A C10 single 1.089 0.010 0.989 0.005 -TBY H2 C2 single 1.089 0.010 0.989 0.005 -TBY H2A C2 single 1.089 0.010 0.989 0.005 -TBY H3 C3 single 1.089 0.010 0.989 0.005 -TBY H3A C3 single 1.089 0.010 0.989 0.005 -TBY H4 C4 single 1.089 0.010 0.989 0.005 -TBY H4A C4 single 1.089 0.010 0.989 0.005 -TBY H5 C5 single 1.089 0.010 0.989 0.005 -TBY H5A C5 single 1.089 0.010 0.989 0.005 -TBY H5B C5 single 1.089 0.010 0.989 0.005 -TBY H6 C6 single 1.089 0.010 0.989 0.005 -TBY H6A C6 single 1.089 0.010 0.989 0.005 -TBY H7 C7 single 1.089 0.010 0.989 0.005 -TBY H7A C7 single 1.089 0.010 0.989 0.005 -TBY H8 C8 single 1.089 0.010 0.989 0.005 -TBY H8A C8 single 1.089 0.010 0.989 0.005 -TBY H9 C9 single 1.089 0.010 0.989 0.005 -TBY H9A C9 single 1.089 0.010 0.989 0.005 -TBY H9B C9 single 1.089 0.010 0.989 0.005 -TBY H12 C12 single 1.089 0.010 0.989 0.005 -TBY H12A C12 single 1.089 0.010 0.989 0.005 -TBY H13 C13 single 1.089 0.010 0.989 0.005 -TBY H13A C13 single 1.089 0.010 0.989 0.005 -TBY H13B C13 single 1.089 0.010 0.989 0.005 +TBY C10 SN1 SINGLE n 2.14 0.01 2.14 0.01 +TBY SN1 C2 SINGLE n 2.14 0.01 2.14 0.01 +TBY SN1 C6 SINGLE n 2.14 0.01 2.14 0.01 +TBY C11 C10 SINGLE n 1.506 0.0200 1.506 0.0200 +TBY C11 C12 SINGLE n 1.508 0.0200 1.508 0.0200 +TBY C2 C3 SINGLE n 1.506 0.0200 1.506 0.0200 +TBY C3 C4 SINGLE n 1.508 0.0200 1.508 0.0200 +TBY C4 C5 SINGLE n 1.513 0.0200 1.513 0.0200 +TBY C6 C7 SINGLE n 1.506 0.0200 1.506 0.0200 +TBY C7 C8 SINGLE n 1.508 0.0200 1.508 0.0200 +TBY C8 C9 SINGLE n 1.513 0.0200 1.513 0.0200 +TBY C12 C13 SINGLE n 1.513 0.0200 1.513 0.0200 +TBY C11 H11 SINGLE n 1.092 0.0100 0.981 0.0171 +TBY C11 H11A SINGLE n 1.092 0.0100 0.981 0.0171 +TBY C10 H10 SINGLE n 1.092 0.0100 0.945 0.0129 +TBY C10 H10A SINGLE n 1.092 0.0100 0.945 0.0129 +TBY C2 H2 SINGLE n 1.092 0.0100 0.945 0.0129 +TBY C2 H2A SINGLE n 1.092 0.0100 0.945 0.0129 +TBY C3 H3 SINGLE n 1.092 0.0100 0.981 0.0171 +TBY C3 H3A SINGLE n 1.092 0.0100 0.981 0.0171 +TBY C4 H4 SINGLE n 1.092 0.0100 0.981 0.0155 +TBY C4 H4A SINGLE n 1.092 0.0100 0.981 0.0155 +TBY C5 H5 SINGLE n 1.092 0.0100 0.976 0.0140 +TBY C5 H5A SINGLE n 1.092 0.0100 0.976 0.0140 +TBY C5 H5B SINGLE n 1.092 0.0100 0.976 0.0140 +TBY C6 H6 SINGLE n 1.092 0.0100 0.945 0.0129 +TBY C6 H6A SINGLE n 1.092 0.0100 0.945 0.0129 +TBY C7 H7 SINGLE n 1.092 0.0100 0.981 0.0171 +TBY C7 H7A SINGLE n 1.092 0.0100 0.981 0.0171 +TBY C8 H8 SINGLE n 1.092 0.0100 0.981 0.0155 +TBY C8 H8A SINGLE n 1.092 0.0100 0.981 0.0155 +TBY C9 H9 SINGLE n 1.092 0.0100 0.976 0.0140 +TBY C9 H9A SINGLE n 1.092 0.0100 0.976 0.0140 +TBY C9 H9B SINGLE n 1.092 0.0100 0.976 0.0140 +TBY C12 H12 SINGLE n 1.092 0.0100 0.981 0.0155 +TBY C12 H12A SINGLE n 1.092 0.0100 0.981 0.0155 +TBY C13 H13 SINGLE n 1.092 0.0100 0.976 0.0140 +TBY C13 H13A SINGLE n 1.092 0.0100 0.976 0.0140 +TBY C13 H13B SINGLE n 1.092 0.0100 0.976 0.0140 loop_ _chem_comp_angle.comp_id @@ -163,81 +209,81 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -TBY H13 C13 H13A 109.470 3.000 -TBY H13 C13 H13B 109.470 3.000 -TBY H13A C13 H13B 109.470 3.000 -TBY H13 C13 C12 109.470 3.000 -TBY H13A C13 C12 109.470 3.000 -TBY H13B C13 C12 109.470 3.000 -TBY C13 C12 H12 109.470 3.000 -TBY C13 C12 H12A 109.470 3.000 -TBY C13 C12 C11 111.000 3.000 -TBY H12 C12 H12A 107.900 3.000 -TBY H12 C12 C11 109.470 3.000 -TBY H12A C12 C11 109.470 3.000 -TBY C12 C11 H11 109.470 3.000 -TBY C12 C11 H11A 109.470 3.000 -TBY C12 C11 C10 111.000 3.000 -TBY H11 C11 H11A 107.900 3.000 -TBY H11 C11 C10 109.470 3.000 -TBY H11A C11 C10 109.470 3.000 -TBY C11 C10 H10 109.470 3.000 -TBY C11 C10 H10A 109.470 3.000 -TBY C11 C10 SN1 109.500 3.000 -TBY H10 C10 H10A 107.900 3.000 -TBY H10 C10 SN1 109.500 3.000 -TBY H10A C10 SN1 109.500 3.000 -TBY C10 SN1 C6 120.000 3.000 -TBY C10 SN1 C2 120.000 3.000 -TBY C6 SN1 C2 120.000 3.000 -TBY SN1 C6 H6 109.500 3.000 -TBY SN1 C6 H6A 109.500 3.000 -TBY SN1 C6 C7 109.500 3.000 -TBY H6 C6 H6A 107.900 3.000 -TBY H6 C6 C7 109.470 3.000 -TBY H6A C6 C7 109.470 3.000 -TBY C6 C7 H7 109.470 3.000 -TBY C6 C7 H7A 109.470 3.000 -TBY C6 C7 C8 111.000 3.000 -TBY H7 C7 H7A 107.900 3.000 -TBY H7 C7 C8 109.470 3.000 -TBY H7A C7 C8 109.470 3.000 -TBY C7 C8 H8 109.470 3.000 -TBY C7 C8 H8A 109.470 3.000 -TBY C7 C8 C9 111.000 3.000 -TBY H8 C8 H8A 107.900 3.000 -TBY H8 C8 C9 109.470 3.000 -TBY H8A C8 C9 109.470 3.000 -TBY C8 C9 H9B 109.470 3.000 -TBY C8 C9 H9A 109.470 3.000 -TBY C8 C9 H9 109.470 3.000 -TBY H9B C9 H9A 109.470 3.000 -TBY H9B C9 H9 109.470 3.000 -TBY H9A C9 H9 109.470 3.000 -TBY SN1 C2 H2 109.500 3.000 -TBY SN1 C2 H2A 109.500 3.000 -TBY SN1 C2 C3 109.500 3.000 -TBY H2 C2 H2A 107.900 3.000 -TBY H2 C2 C3 109.470 3.000 -TBY H2A C2 C3 109.470 3.000 -TBY C2 C3 H3 109.470 3.000 -TBY C2 C3 H3A 109.470 3.000 -TBY C2 C3 C4 111.000 3.000 -TBY H3 C3 H3A 107.900 3.000 -TBY H3 C3 C4 109.470 3.000 -TBY H3A C3 C4 109.470 3.000 -TBY C3 C4 H4 109.470 3.000 -TBY C3 C4 H4A 109.470 3.000 -TBY C3 C4 C5 111.000 3.000 -TBY H4 C4 H4A 107.900 3.000 -TBY H4 C4 C5 109.470 3.000 -TBY H4A C4 C5 109.470 3.000 -TBY C4 C5 H5B 109.470 3.000 -TBY C4 C5 H5A 109.470 3.000 -TBY C4 C5 H5 109.470 3.000 -TBY H5B C5 H5A 109.470 3.000 -TBY H5B C5 H5 109.470 3.000 -TBY H5A C5 H5 109.470 3.000 +TBY SN1 C10 C11 109.47 5.0 +TBY SN1 C10 H10 109.47 5.0 +TBY SN1 C10 H10A 109.47 5.0 +TBY SN1 C2 C3 109.47 5.0 +TBY SN1 C2 H2 109.47 5.0 +TBY SN1 C2 H2A 109.47 5.0 +TBY SN1 C6 C7 109.47 5.0 +TBY SN1 C6 H6 109.47 5.0 +TBY SN1 C6 H6A 109.47 5.0 +TBY C10 C11 C12 111.339 3.00 +TBY C10 C11 H11 109.211 1.50 +TBY C10 C11 H11A 109.211 1.50 +TBY C12 C11 H11 109.480 3.00 +TBY C12 C11 H11A 109.480 3.00 +TBY H11 C11 H11A 107.966 3.00 +TBY C11 C10 H10 109.471 3.00 +TBY C11 C10 H10A 109.471 3.00 +TBY H10 C10 H10A 109.471 3.00 +TBY C3 C2 H2 109.471 3.00 +TBY C3 C2 H2A 109.471 3.00 +TBY H2 C2 H2A 109.471 3.00 +TBY C2 C3 C4 111.339 3.00 +TBY C2 C3 H3 109.211 1.50 +TBY C2 C3 H3A 109.211 1.50 +TBY C4 C3 H3 109.480 3.00 +TBY C4 C3 H3A 109.480 3.00 +TBY H3 C3 H3A 107.966 3.00 +TBY C3 C4 C5 116.234 3.00 +TBY C3 C4 H4 107.845 3.00 +TBY C3 C4 H4A 107.845 3.00 +TBY C5 C4 H4 108.861 1.94 +TBY C5 C4 H4A 108.861 1.94 +TBY H4 C4 H4A 107.740 2.11 +TBY C4 C5 H5 109.544 1.50 +TBY C4 C5 H5A 109.544 1.50 +TBY C4 C5 H5B 109.544 1.50 +TBY H5 C5 H5A 109.381 1.50 +TBY H5 C5 H5B 109.381 1.50 +TBY H5A C5 H5B 109.381 1.50 +TBY C7 C6 H6 109.471 3.00 +TBY C7 C6 H6A 109.471 3.00 +TBY H6 C6 H6A 109.471 3.00 +TBY C6 C7 C8 111.339 3.00 +TBY C6 C7 H7 109.211 1.50 +TBY C6 C7 H7A 109.211 1.50 +TBY C8 C7 H7 109.480 3.00 +TBY C8 C7 H7A 109.480 3.00 +TBY H7 C7 H7A 107.966 3.00 +TBY C7 C8 C9 116.234 3.00 +TBY C7 C8 H8 107.845 3.00 +TBY C7 C8 H8A 107.845 3.00 +TBY C9 C8 H8 108.861 1.94 +TBY C9 C8 H8A 108.861 1.94 +TBY H8 C8 H8A 107.740 2.11 +TBY C8 C9 H9 109.544 1.50 +TBY C8 C9 H9A 109.544 1.50 +TBY C8 C9 H9B 109.544 1.50 +TBY H9 C9 H9A 109.381 1.50 +TBY H9 C9 H9B 109.381 1.50 +TBY H9A C9 H9B 109.381 1.50 +TBY C11 C12 C13 116.234 3.00 +TBY C11 C12 H12 107.845 3.00 +TBY C11 C12 H12A 107.845 3.00 +TBY C13 C12 H12 108.861 1.94 +TBY C13 C12 H12A 108.861 1.94 +TBY H12 C12 H12A 107.740 2.11 +TBY C12 C13 H13 109.544 1.50 +TBY C12 C13 H13A 109.544 1.50 +TBY C12 C13 H13B 109.544 1.50 +TBY H13 C13 H13A 109.381 1.50 +TBY H13 C13 H13B 109.381 1.50 +TBY H13A C13 H13B 109.381 1.50 +TBY C10 SN1 C6 111.6 3.84 +TBY C10 SN1 C2 111.6 3.84 +TBY C6 SN1 C2 111.6 3.84 loop_ _chem_comp_tor.comp_id @@ -249,30 +295,23 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -TBY var_1 H13B C13 C12 C11 180.000 20.000 3 -TBY var_2 C13 C12 C11 C10 180.000 20.000 3 -TBY var_3 C12 C11 C10 SN1 180.000 20.000 3 -TBY var_4 C11 C10 SN1 C6 0.000 20.000 1 -TBY var_5 H6 C6 SN1 C10 0.000 20.000 1 -TBY var_6 SN1 C6 C7 C8 180.000 20.000 3 -TBY var_7 C6 C7 C8 C9 180.000 20.000 3 -TBY var_8 C7 C8 C9 H9 180.000 20.000 3 -TBY var_9 H2 C2 SN1 C10 0.000 20.000 1 -TBY var_10 SN1 C2 C3 C4 180.000 20.000 3 -TBY var_11 C2 C3 C4 C5 180.000 20.000 3 -TBY var_12 C3 C4 C5 H5 -60.045 20.000 3 +TBY sp3_sp3_1 H10 C10 C11 C12 180.000 10.0 3 +TBY sp3_sp3_2 C10 C11 C12 C13 180.000 10.0 3 +TBY sp3_sp3_3 C11 C12 C13 H13 180.000 10.0 3 +TBY sp3_sp3_4 H2 C2 C3 C4 180.000 10.0 3 +TBY sp3_sp3_5 C2 C3 C4 C5 180.000 10.0 3 +TBY sp3_sp3_6 C3 C4 C5 H5 180.000 10.0 3 +TBY sp3_sp3_7 H6 C6 C7 C8 180.000 10.0 3 +TBY sp3_sp3_8 C6 C7 C8 C9 180.000 10.0 3 +TBY sp3_sp3_9 C7 C8 C9 H9 180.000 10.0 3 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -TBY chir_01 SN1 . . C10 cross3 C6 C2 . . . +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +TBY acedrg 311 'dictionary generator' +TBY 'acedrg_database' 12 'data source' +TBY rdkit 2019.09.1 'Chemoinformatics tool' +TBY servalcat 0.4.93 'optimization tool' +TBY metalCoord 0.1.63 'metal coordination analysis' diff --git a/t/TCN.cif b/t/TCN.cif index 21b1efba0..ccb6fbf73 100644 --- a/t/TCN.cif +++ b/t/TCN.cif @@ -7,27 +7,28 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -TCN TCN 'TETRACYANONICKELATE ION ' NON-POLYMER 9 9 . +TCN TCN "TETRACYANONICKELATE ION" NON-POLYMER 8 8 . data_comp_TCN loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -TCN N4 N NS 0.000 0.000 0.000 0.000 -TCN C4 C CSP 0.000 -1.126 0.000 -0.157 -TCN NI NI NI -2.000 -3.288 0.000 -0.458 -TCN C1 C CSP 0.000 -4.152 1.783 0.461 -TCN N1 N NS 0.000 -4.601 2.711 0.939 -TCN C2 C CSP 0.000 -4.152 -1.783 0.461 -TCN N2 N NS 0.000 -4.601 -2.711 0.939 -TCN C3 C CSP 0.000 -3.725 0.000 -2.598 -TCN N3 N NS 0.000 -3.952 0.000 -3.712 +TCN NI NI NI NI 4.00 27.778 35.612 18.289 +TCN C1 C1 C C -1 28.806 34.972 16.864 +TCN N1 N1 N NSP 0 29.493 34.544 15.911 +TCN C2 C2 C C -1 26.719 36.580 17.090 +TCN N2 N2 N NSP 0 26.011 37.228 16.288 +TCN C3 C3 C C -1 26.751 36.252 19.714 +TCN N3 N3 N NSP 0 26.064 36.680 20.666 +TCN C4 C4 C C -1 28.838 34.643 19.487 +TCN N4 N4 N NSP 0 29.546 33.996 20.289 loop_ _chem_comp_tree.comp_id @@ -36,32 +37,46 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type TCN N4 n/a C4 START -TCN C4 N4 NI . -TCN NI C4 C3 . -TCN C1 NI N1 . -TCN N1 C1 . . -TCN C2 NI N2 . -TCN N2 C2 . . -TCN C3 NI N3 . -TCN N3 C3 . END +TCN C4 N4 NI . +TCN NI C4 C3 . +TCN C1 NI N1 . +TCN N1 C1 . . +TCN C2 NI N2 . +TCN N2 C2 . . +TCN C3 NI N3 . +TCN N3 C3 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +TCN C1 C(N) +TCN N1 N(C) +TCN C2 C(N) +TCN N2 N(C) +TCN C3 C(N) +TCN N3 N(C) +TCN C4 C(N) +TCN N4 N(C) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -TCN C1 NI single 1.990 0.020 1.990 0.020 -TCN C2 NI single 1.990 0.020 1.990 0.020 -TCN C3 NI single 1.990 0.020 1.990 0.020 -TCN NI C4 single 1.990 0.020 1.990 0.020 -TCN N1 C1 triple 1.158 0.020 1.158 0.020 -TCN N2 C2 triple 1.158 0.020 1.158 0.020 -TCN N3 C3 triple 1.158 0.020 1.158 0.020 -TCN C4 N4 triple 1.158 0.020 1.158 0.020 +TCN NI C1 SINGLE n 1.87 0.02 1.87 0.02 +TCN NI C2 SINGLE n 1.87 0.02 1.87 0.02 +TCN NI C3 SINGLE n 1.87 0.02 1.87 0.02 +TCN NI C4 SINGLE n 1.87 0.02 1.87 0.02 +TCN C1 N1 TRIPLE n 1.250 0.0200 1.250 0.0200 +TCN C2 N2 TRIPLE n 1.250 0.0200 1.250 0.0200 +TCN C3 N3 TRIPLE n 1.250 0.0200 1.250 0.0200 +TCN C4 N4 TRIPLE n 1.250 0.0200 1.250 0.0200 loop_ _chem_comp_angle.comp_id @@ -70,38 +85,24 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -TCN N4 C4 NI 180.000 3.000 -TCN C4 NI C1 90.000 3.000 -TCN C4 NI C2 90.000 3.000 -TCN C4 NI C3 90.000 3.000 -TCN C1 NI C2 90.000 3.000 -TCN C1 NI C3 90.000 3.000 -TCN C2 NI C3 90.000 3.000 -TCN NI C1 N1 180.000 3.000 -TCN NI C2 N2 180.000 3.000 -TCN NI C3 N3 180.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -TCN var_1 N4 C4 NI C3 0.000 20.000 1 -TCN var_2 C4 NI C1 N1 59.997 20.000 1 -TCN var_3 C4 NI C2 N2 -59.997 20.000 1 -TCN var_4 C4 NI C3 N3 180.000 20.000 1 +TCN NI C1 N1 180.00 5.0 +TCN NI C2 N2 180.00 5.0 +TCN NI C3 N3 180.00 5.0 +TCN NI C4 N4 180.00 5.0 +TCN C1 NI C2 90.01 1.9 +TCN C1 NI C3 180.0 3.59 +TCN C1 NI C4 90.01 1.9 +TCN C2 NI C3 90.01 1.9 +TCN C2 NI C4 180.0 3.59 +TCN C3 NI C4 90.01 1.9 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -TCN chir_01 NI C4 C1 C2 both +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +TCN acedrg 311 'dictionary generator' +TCN 'acedrg_database' 12 'data source' +TCN rdkit 2019.09.1 'Chemoinformatics tool' +TCN servalcat 0.4.93 'optimization tool' +TCN metalCoord 0.1.63 'metal coordination analysis' diff --git a/t/TDJ.cif b/t/TDJ.cif new file mode 100644 index 000000000..50cb46d1a --- /dev/null +++ b/t/TDJ.cif @@ -0,0 +1,481 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +TDJ TDJ . NON-POLYMER 51 31 . + +data_comp_TDJ +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +TDJ RU RU RU RU 2.00 12.797 5.306 -10.544 +TDJ C1 C1 C CH2 0 5.180 -1.647 -13.123 +TDJ C11 C11 C CR15 -1 14.814 5.211 -9.736 +TDJ C12 C12 C CR15 0 14.828 4.727 -11.064 +TDJ C13 C13 C CR15 0 13.995 3.585 -11.121 +TDJ C14 C14 C CR15 0 13.467 3.365 -9.828 +TDJ C15 C15 C CR15 0 13.974 4.370 -8.972 +TDJ C16 C16 C CR15 0 11.979 7.318 -10.523 +TDJ C17 C17 C CR15 0 11.141 6.472 -9.775 +TDJ C18 C18 C CR5 0 10.626 5.488 -10.627 +TDJ C20 C20 C CR15 -1 11.988 6.845 -11.850 +TDJ C31 C31 C CH1 0 5.622 2.234 -14.410 +TDJ C34 C34 C CH1 0 4.984 0.835 -14.258 +TDJ O67 O67 O O 0 3.825 3.830 -14.326 +TDJ C32 C32 C C 0 4.659 3.247 -15.058 +TDJ S49 S49 S S2 0 6.264 -0.328 -13.715 +TDJ C50 C50 C CR6 0 4.107 -1.194 -12.170 +TDJ C52 C52 C C2 0 3.883 -1.977 -11.083 +TDJ C51 C51 C CR6 0 3.367 -0.027 -12.494 +TDJ C63 C63 C C 0 2.022 0.423 -11.918 +TDJ O65 O65 O O 0 1.377 -0.389 -11.229 +TDJ O64 O64 O OC -1 1.663 1.593 -12.170 +TDJ N33 N33 N NRD6 0 3.793 0.890 -13.395 +TDJ N30 N30 N NH1 0 6.160 2.771 -13.160 +TDJ C27 C27 C C 0 7.311 3.469 -13.044 +TDJ O29 O29 O O 0 8.035 3.738 -14.018 +TDJ C26 C26 C CH2 0 7.699 3.956 -11.661 +TDJ C25 C25 C CH2 0 9.045 3.456 -11.139 +TDJ C24 C24 C C 0 9.710 4.422 -10.185 +TDJ O28 O28 O O 0 9.455 4.285 -8.999 +TDJ C19 C19 C CR15 0 11.153 5.715 -11.906 +TDJ O1 O1 O OC -1 4.763 3.430 -16.294 +TDJ H1 H1 H H 0 5.737 -2.330 -12.694 +TDJ H2 H2 H H 0 4.757 -2.071 -13.897 +TDJ HC11 HC11 H H 0 15.283 5.963 -9.417 +TDJ HC12 HC12 H H 0 15.307 5.099 -11.784 +TDJ HC13 HC13 H H 0 13.822 3.064 -11.886 +TDJ HC14 HC14 H H 0 12.882 2.671 -9.581 +TDJ HC15 HC15 H H 0 13.784 4.462 -8.055 +TDJ HC16 HC16 H H 0 12.451 8.063 -10.196 +TDJ HC17 HC17 H H 0 10.947 6.551 -8.856 +TDJ HC20 HC20 H H 0 12.465 7.219 -12.569 +TDJ H11 H11 H H 0 6.375 2.157 -15.049 +TDJ H12 H12 H H 0 4.677 0.553 -15.161 +TDJ H14 H14 H H 0 3.280 -1.723 -10.394 +TDJ H15 H15 H H 0 4.307 -2.826 -10.959 +TDJ H18 H18 H H 0 5.683 2.641 -12.436 +TDJ H19 H19 H H 0 7.013 3.690 -11.017 +TDJ H20 H20 H H 0 7.722 4.934 -11.675 +TDJ H21 H21 H H 0 9.644 3.293 -11.899 +TDJ H22 H22 H H 0 8.909 2.600 -10.681 +TDJ HC19 HC19 H H 0 10.975 5.200 -12.675 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +TDJ C1 C[6](C[6]C[6]C)(S[6]C[6])(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<2>} +TDJ C11 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +TDJ C12 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +TDJ C13 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +TDJ C14 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +TDJ C15 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +TDJ C16 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +TDJ C17 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +TDJ C18 C[5a](C[5a]C[5a]H)2(CCO){2|H<1>} +TDJ C20 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +TDJ C31 C(C[6]N[6]S[6]H)(COO)(NCH)(H) +TDJ C34 C[6](N[6]C[6])(S[6]C[6])(CCHN)(H){2|C<3>,2|H<1>} +TDJ O67 O(CCO) +TDJ C32 C(CC[6]HN)(O)2 +TDJ S49 S[6](C[6]C[6]HH)(C[6]N[6]CH){2|C<3>} +TDJ C50 C[6](C[6]S[6]HH)(C[6]N[6]C)(CHH){1|C<4>} +TDJ C52 C(C[6]C[6]2)(H)2 +TDJ C51 C[6](C[6]C[6]C)(N[6]C[6])(COO){1|C<4>,1|S<2>,3|H<1>} +TDJ C63 C(C[6]C[6]N[6])(O)2 +TDJ O65 O(CC[6]O) +TDJ O64 O(CC[6]O) +TDJ N33 N[6](C[6]S[6]CH)(C[6]C[6]C){1|C<3>,1|C<4>} +TDJ N30 N(CC[6]CH)(CCO)(H) +TDJ C27 C(CCHH)(NCH)(O) +TDJ O29 O(CCN) +TDJ C26 C(CCHH)(CNO)(H)2 +TDJ C25 C(CC[5a]O)(CCHH)(H)2 +TDJ C24 C(C[5a]C[5a]2)(CCHH)(O) +TDJ O28 O(CC[5a]C) +TDJ C19 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +TDJ O1 O(CCO) +TDJ H1 H(C[6]C[6]S[6]H) +TDJ H2 H(C[6]C[6]S[6]H) +TDJ HC11 H(C[5a]C[5a]2) +TDJ HC12 H(C[5a]C[5a]2) +TDJ HC13 H(C[5a]C[5a]2) +TDJ HC14 H(C[5a]C[5a]2) +TDJ HC15 H(C[5a]C[5a]2) +TDJ HC16 H(C[5a]C[5a]2) +TDJ HC17 H(C[5a]C[5a]2) +TDJ HC20 H(C[5a]C[5a]2) +TDJ H11 H(CC[6]CN) +TDJ H12 H(C[6]N[6]S[6]C) +TDJ H14 H(CC[6]H) +TDJ H15 H(CC[6]H) +TDJ H18 H(NCC) +TDJ H19 H(CCCH) +TDJ H20 H(CCCH) +TDJ H21 H(CCCH) +TDJ H22 H(CCCH) +TDJ HC19 H(C[5a]C[5a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +TDJ C11 RU SINGLE n 2.18 0.03 2.18 0.03 +TDJ C12 RU SINGLE n 2.18 0.03 2.18 0.03 +TDJ C13 RU SINGLE n 2.18 0.03 2.18 0.03 +TDJ C14 RU SINGLE n 2.18 0.03 2.18 0.03 +TDJ C15 RU SINGLE n 2.18 0.03 2.18 0.03 +TDJ C16 RU SINGLE n 2.18 0.03 2.18 0.03 +TDJ C17 RU SINGLE n 2.18 0.03 2.18 0.03 +TDJ C18 RU SINGLE n 2.18 0.03 2.18 0.03 +TDJ C20 RU SINGLE n 2.18 0.03 2.18 0.03 +TDJ RU C19 SINGLE n 2.18 0.03 2.18 0.03 +TDJ C1 S49 SINGLE n 1.807 0.0112 1.807 0.0112 +TDJ C1 C50 SINGLE n 1.498 0.0100 1.498 0.0100 +TDJ C11 C12 SINGLE y 1.411 0.0182 1.411 0.0182 +TDJ C11 C15 SINGLE y 1.411 0.0182 1.411 0.0182 +TDJ C12 C13 DOUBLE y 1.411 0.0182 1.411 0.0182 +TDJ C13 C14 SINGLE y 1.411 0.0182 1.411 0.0182 +TDJ C14 C15 DOUBLE y 1.411 0.0182 1.411 0.0182 +TDJ C16 C17 DOUBLE y 1.404 0.0200 1.404 0.0200 +TDJ C16 C20 SINGLE y 1.411 0.0182 1.411 0.0182 +TDJ C17 C18 SINGLE y 1.390 0.0153 1.390 0.0153 +TDJ C18 C24 SINGLE n 1.469 0.0100 1.469 0.0100 +TDJ C18 C19 DOUBLE y 1.390 0.0153 1.390 0.0153 +TDJ C20 C19 SINGLE y 1.404 0.0200 1.404 0.0200 +TDJ C31 C34 SINGLE n 1.533 0.0200 1.533 0.0200 +TDJ C31 C32 SINGLE n 1.538 0.0100 1.538 0.0100 +TDJ C31 N30 SINGLE n 1.456 0.0100 1.456 0.0100 +TDJ C34 S49 SINGLE n 1.812 0.0101 1.812 0.0101 +TDJ C34 N33 SINGLE n 1.464 0.0137 1.464 0.0137 +TDJ O67 C32 DOUBLE n 1.252 0.0173 1.252 0.0173 +TDJ C50 C52 DOUBLE n 1.331 0.0200 1.331 0.0200 +TDJ C50 C51 SINGLE n 1.365 0.0200 1.365 0.0200 +TDJ C51 C63 SINGLE n 1.521 0.0100 1.521 0.0100 +TDJ C51 N33 DOUBLE n 1.324 0.0200 1.324 0.0200 +TDJ C63 O65 DOUBLE n 1.246 0.0157 1.246 0.0157 +TDJ C63 O64 SINGLE n 1.246 0.0157 1.246 0.0157 +TDJ N30 C27 SINGLE n 1.337 0.0112 1.337 0.0112 +TDJ C27 O29 DOUBLE n 1.234 0.0183 1.234 0.0183 +TDJ C27 C26 SINGLE n 1.511 0.0100 1.511 0.0100 +TDJ C26 C25 SINGLE n 1.525 0.0100 1.525 0.0100 +TDJ C25 C24 SINGLE n 1.508 0.0100 1.508 0.0100 +TDJ C24 O28 DOUBLE n 1.220 0.0100 1.220 0.0100 +TDJ C32 O1 SINGLE n 1.252 0.0173 1.252 0.0173 +TDJ C1 H1 SINGLE n 1.092 0.0100 0.979 0.0151 +TDJ C1 H2 SINGLE n 1.092 0.0100 0.979 0.0151 +TDJ C11 HC11 SINGLE n 1.085 0.0150 0.941 0.0156 +TDJ C12 HC12 SINGLE n 1.085 0.0150 0.941 0.0156 +TDJ C13 HC13 SINGLE n 1.085 0.0150 0.941 0.0156 +TDJ C14 HC14 SINGLE n 1.085 0.0150 0.941 0.0156 +TDJ C15 HC15 SINGLE n 1.085 0.0150 0.941 0.0156 +TDJ C16 HC16 SINGLE n 1.085 0.0150 0.941 0.0156 +TDJ C17 HC17 SINGLE n 1.085 0.0150 0.943 0.0157 +TDJ C20 HC20 SINGLE n 1.085 0.0150 0.941 0.0156 +TDJ C31 H11 SINGLE n 1.092 0.0100 0.991 0.0200 +TDJ C34 H12 SINGLE n 1.092 0.0100 0.994 0.0180 +TDJ C52 H14 SINGLE n 1.085 0.0150 0.954 0.0200 +TDJ C52 H15 SINGLE n 1.085 0.0150 0.954 0.0200 +TDJ N30 H18 SINGLE n 1.013 0.0120 0.872 0.0200 +TDJ C26 H19 SINGLE n 1.092 0.0100 0.978 0.0151 +TDJ C26 H20 SINGLE n 1.092 0.0100 0.978 0.0151 +TDJ C25 H21 SINGLE n 1.092 0.0100 0.981 0.0125 +TDJ C25 H22 SINGLE n 1.092 0.0100 0.981 0.0125 +TDJ C19 HC19 SINGLE n 1.085 0.0150 0.943 0.0157 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +TDJ S49 C1 C50 114.599 3.00 +TDJ S49 C1 H1 108.909 1.50 +TDJ S49 C1 H2 108.909 1.50 +TDJ C50 C1 H1 109.223 1.50 +TDJ C50 C1 H2 109.223 1.50 +TDJ H1 C1 H2 108.281 2.84 +TDJ C12 C11 C15 108.000 1.50 +TDJ C12 C11 HC11 126.000 2.30 +TDJ C15 C11 HC11 126.000 2.30 +TDJ C11 C12 C13 108.000 1.50 +TDJ C11 C12 HC12 126.000 2.30 +TDJ C13 C12 HC12 126.000 2.30 +TDJ C12 C13 C14 108.000 1.50 +TDJ C12 C13 HC13 126.000 2.30 +TDJ C14 C13 HC13 126.000 2.30 +TDJ C13 C14 C15 108.000 1.50 +TDJ C13 C14 HC14 126.000 2.30 +TDJ C15 C14 HC14 126.000 2.30 +TDJ C11 C15 C14 108.000 1.50 +TDJ C11 C15 HC15 126.000 2.30 +TDJ C14 C15 HC15 126.000 2.30 +TDJ C17 C16 C20 108.006 1.50 +TDJ C17 C16 HC16 125.997 2.30 +TDJ C20 C16 HC16 125.997 2.30 +TDJ C16 C17 C18 108.153 1.50 +TDJ C16 C17 HC17 126.343 2.30 +TDJ C18 C17 HC17 125.505 3.00 +TDJ C17 C18 C24 126.159 3.00 +TDJ C17 C18 C19 107.682 2.33 +TDJ C24 C18 C19 126.159 3.00 +TDJ C16 C20 C19 108.006 1.50 +TDJ C16 C20 HC20 125.997 2.30 +TDJ C19 C20 HC20 125.997 2.30 +TDJ C34 C31 C32 113.324 3.00 +TDJ C34 C31 N30 112.240 3.00 +TDJ C34 C31 H11 109.325 1.50 +TDJ C32 C31 N30 111.403 3.00 +TDJ C32 C31 H11 107.983 3.00 +TDJ N30 C31 H11 107.725 1.50 +TDJ C31 C34 S49 108.652 3.00 +TDJ C31 C34 N33 108.799 3.00 +TDJ C31 C34 H12 107.605 3.00 +TDJ S49 C34 N33 113.993 3.00 +TDJ S49 C34 H12 108.105 1.50 +TDJ N33 C34 H12 107.202 1.50 +TDJ C31 C32 O67 117.328 3.00 +TDJ C31 C32 O1 117.328 3.00 +TDJ O67 C32 O1 125.345 3.00 +TDJ C1 S49 C34 99.251 3.00 +TDJ C1 C50 C52 119.391 3.00 +TDJ C1 C50 C51 119.986 3.00 +TDJ C52 C50 C51 120.623 3.00 +TDJ C50 C52 H14 121.271 2.78 +TDJ C50 C52 H15 121.271 2.78 +TDJ H14 C52 H15 117.458 3.00 +TDJ C50 C51 C63 121.349 3.00 +TDJ C50 C51 N33 121.803 3.00 +TDJ C63 C51 N33 116.848 3.00 +TDJ C51 C63 O65 116.343 1.50 +TDJ C51 C63 O64 116.343 1.50 +TDJ O65 C63 O64 127.315 2.24 +TDJ C34 N33 C51 118.677 3.00 +TDJ C31 N30 C27 123.608 1.69 +TDJ C31 N30 H18 117.935 1.50 +TDJ C27 N30 H18 118.457 3.00 +TDJ N30 C27 O29 122.549 1.64 +TDJ N30 C27 C26 115.965 2.17 +TDJ O29 C27 C26 121.487 1.50 +TDJ C27 C26 C25 112.594 3.00 +TDJ C27 C26 H19 108.933 1.50 +TDJ C27 C26 H20 108.933 1.50 +TDJ C25 C26 H19 108.258 1.50 +TDJ C25 C26 H20 108.258 1.50 +TDJ H19 C26 H20 107.827 1.56 +TDJ C26 C25 C24 113.239 1.50 +TDJ C26 C25 H21 108.912 1.50 +TDJ C26 C25 H22 108.912 1.50 +TDJ C24 C25 H21 108.902 1.50 +TDJ C24 C25 H22 108.902 1.50 +TDJ H21 C25 H22 107.610 1.50 +TDJ C18 C24 C25 119.198 3.00 +TDJ C18 C24 O28 120.486 1.50 +TDJ C25 C24 O28 120.316 3.00 +TDJ C18 C19 C20 108.153 1.50 +TDJ C18 C19 HC19 125.505 3.00 +TDJ C20 C19 HC19 126.343 2.30 +TDJ C12 RU C13 38.46 3.6 +TDJ C12 RU C18 159.59 6.97 +TDJ C12 RU C20 112.14 3.9 +TDJ C12 RU C19 126.2 5.73 +TDJ C12 RU C14 64.37 3.07 +TDJ C12 RU C15 64.37 3.07 +TDJ C12 RU C16 126.2 5.73 +TDJ C12 RU C17 159.59 6.97 +TDJ C12 RU C11 38.46 3.6 +TDJ C13 RU C18 126.2 5.73 +TDJ C13 RU C20 126.2 5.73 +TDJ C13 RU C19 112.14 3.9 +TDJ C13 RU C14 38.46 3.6 +TDJ C13 RU C15 64.37 3.07 +TDJ C13 RU C16 159.59 6.97 +TDJ C13 RU C17 159.59 6.97 +TDJ C13 RU C11 64.37 3.07 +TDJ C18 RU C20 64.37 3.07 +TDJ C18 RU C19 38.46 3.6 +TDJ C18 RU C14 112.14 3.9 +TDJ C18 RU C15 126.2 5.73 +TDJ C18 RU C16 64.37 3.07 +TDJ C18 RU C17 38.46 3.6 +TDJ C18 RU C11 159.59 6.97 +TDJ C20 RU C19 38.46 3.6 +TDJ C20 RU C14 159.59 6.97 +TDJ C20 RU C15 159.59 6.97 +TDJ C20 RU C16 38.46 3.6 +TDJ C20 RU C17 64.37 3.07 +TDJ C20 RU C11 126.2 5.73 +TDJ C19 RU C14 126.2 5.73 +TDJ C19 RU C15 159.59 6.97 +TDJ C19 RU C16 64.37 3.07 +TDJ C19 RU C17 64.37 3.07 +TDJ C19 RU C11 159.59 6.97 +TDJ C14 RU C15 38.46 3.6 +TDJ C14 RU C16 159.59 6.97 +TDJ C14 RU C17 126.2 5.73 +TDJ C14 RU C11 64.37 3.07 +TDJ C15 RU C16 126.2 5.73 +TDJ C15 RU C17 112.14 3.9 +TDJ C15 RU C11 38.46 3.6 +TDJ C16 RU C17 38.46 3.6 +TDJ C16 RU C11 112.14 3.9 +TDJ C17 RU C11 126.2 5.73 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +TDJ sp3_sp3_1 C50 C1 S49 C34 60.000 10.0 3 +TDJ sp2_sp3_1 C52 C50 C1 S49 180.000 20.0 6 +TDJ sp3_sp3_2 C32 C31 C34 S49 180.000 10.0 3 +TDJ sp2_sp3_2 O67 C32 C31 N30 120.000 20.0 6 +TDJ sp2_sp3_3 C27 N30 C31 C32 120.000 20.0 6 +TDJ sp3_sp3_3 C31 C34 S49 C1 180.000 10.0 3 +TDJ sp2_sp3_4 C51 N33 C34 C31 120.000 20.0 6 +TDJ sp2_sp2_1 C1 C50 C52 H14 180.000 5.0 2 +TDJ sp2_sp2_2 C52 C50 C51 C63 0.000 5.0 1 +TDJ sp2_sp2_3 C50 C51 C63 O65 180.000 5.0 2 +TDJ sp2_sp2_4 C63 C51 N33 C34 180.000 5.0 1 +TDJ const_0 C15 C11 C12 C13 0.000 0.0 1 +TDJ const_1 C12 C11 C15 C14 0.000 0.0 1 +TDJ sp2_sp2_5 O29 C27 N30 C31 0.000 5.0 2 +TDJ sp2_sp3_5 N30 C27 C26 C25 120.000 20.0 6 +TDJ sp3_sp3_4 C24 C25 C26 C27 180.000 10.0 3 +TDJ sp2_sp3_6 O28 C24 C25 C26 -60.000 20.0 6 +TDJ const_2 C11 C12 C13 C14 0.000 0.0 1 +TDJ const_3 C12 C13 C14 C15 0.000 0.0 1 +TDJ const_4 C13 C14 C15 C11 0.000 0.0 1 +TDJ const_5 C20 C16 C17 C18 0.000 0.0 1 +TDJ const_6 C17 C16 C20 C19 0.000 0.0 1 +TDJ const_7 C16 C17 C18 C24 180.000 0.0 1 +TDJ sp2_sp2_6 C17 C18 C24 C25 180.000 5.0 2 +TDJ const_8 C24 C18 C19 C20 180.000 0.0 1 +TDJ const_9 C18 C19 C20 C16 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +TDJ chir_1 C31 N30 C34 C32 negative +TDJ chir_2 C34 S49 N33 C31 negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +TDJ plan-1 C11 0.020 +TDJ plan-1 C12 0.020 +TDJ plan-1 C13 0.020 +TDJ plan-1 C14 0.020 +TDJ plan-1 C15 0.020 +TDJ plan-1 HC11 0.020 +TDJ plan-1 HC12 0.020 +TDJ plan-1 HC13 0.020 +TDJ plan-1 HC14 0.020 +TDJ plan-1 HC15 0.020 +TDJ plan-2 C16 0.020 +TDJ plan-2 C17 0.020 +TDJ plan-2 C18 0.020 +TDJ plan-2 C19 0.020 +TDJ plan-2 C20 0.020 +TDJ plan-2 C24 0.020 +TDJ plan-2 HC16 0.020 +TDJ plan-2 HC17 0.020 +TDJ plan-2 HC19 0.020 +TDJ plan-2 HC20 0.020 +TDJ plan-3 C31 0.020 +TDJ plan-3 C32 0.020 +TDJ plan-3 O1 0.020 +TDJ plan-3 O67 0.020 +TDJ plan-4 C1 0.020 +TDJ plan-4 C50 0.020 +TDJ plan-4 C51 0.020 +TDJ plan-4 C52 0.020 +TDJ plan-5 C50 0.020 +TDJ plan-5 C52 0.020 +TDJ plan-5 H14 0.020 +TDJ plan-5 H15 0.020 +TDJ plan-6 C50 0.020 +TDJ plan-6 C51 0.020 +TDJ plan-6 C63 0.020 +TDJ plan-6 N33 0.020 +TDJ plan-7 C51 0.020 +TDJ plan-7 C63 0.020 +TDJ plan-7 O64 0.020 +TDJ plan-7 O65 0.020 +TDJ plan-8 C27 0.020 +TDJ plan-8 C31 0.020 +TDJ plan-8 H18 0.020 +TDJ plan-8 N30 0.020 +TDJ plan-9 C26 0.020 +TDJ plan-9 C27 0.020 +TDJ plan-9 N30 0.020 +TDJ plan-9 O29 0.020 +TDJ plan-10 C18 0.020 +TDJ plan-10 C24 0.020 +TDJ plan-10 C25 0.020 +TDJ plan-10 O28 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +TDJ ring-1 C1 NO +TDJ ring-1 C34 NO +TDJ ring-1 S49 NO +TDJ ring-1 C50 NO +TDJ ring-1 C51 NO +TDJ ring-1 N33 NO +TDJ ring-2 C11 YES +TDJ ring-2 C12 YES +TDJ ring-2 C13 YES +TDJ ring-2 C14 YES +TDJ ring-2 C15 YES +TDJ ring-3 C16 YES +TDJ ring-3 C17 YES +TDJ ring-3 C18 YES +TDJ ring-3 C20 YES +TDJ ring-3 C19 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +TDJ acedrg 311 'dictionary generator' +TDJ 'acedrg_database' 12 'data source' +TDJ rdkit 2019.09.1 'Chemoinformatics tool' +TDJ servalcat 0.4.93 'optimization tool' +TDJ metalCoord 0.1.63 'metal coordination analysis' diff --git a/t/TEW.cif b/t/TEW.cif new file mode 100644 index 000000000..b0e803ee6 --- /dev/null +++ b/t/TEW.cif @@ -0,0 +1,214 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +TEW TEW 6-tungstotellurate(VI) NON-POLYMER 24 0 . + +data_comp_TEW +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +TEW O1 O1 O O -2.00 -7.606 1.107 34.107 +TEW O2 O2 O O -2.00 -6.902 1.329 31.541 +TEW O3 O3 O O -2.00 -8.993 0.215 32.488 +TEW O4 O4 O O -2.00 -5.512 0.079 32.798 +TEW O5 O5 O O -1 -7.277 -1.105 31.456 +TEW O6 O6 O O -2.00 -7.353 -1.279 33.794 +TEW O7 O7 O O -2.00 -9.132 2.766 32.667 +TEW O8 O8 O O -2.00 -9.689 0.219 34.963 +TEW O9 O9 O O -1 -10.979 1.275 33.318 +TEW O10 O10 O O -2.00 -9.606 2.702 34.872 +TEW O11 O11 O O -2.00 -6.863 4.222 31.633 +TEW O12 O12 O O -2.00 -7.573 4.298 34.206 +TEW O13 O13 O O -2.00 -5.097 2.710 32.947 +TEW O14 O14 O O -2.00 -4.996 2.786 30.642 +TEW O15 O15 O O -2.00 -4.949 0.401 30.364 +TEW O16 O16 O O -1 -3.457 1.218 31.977 +TEW O17 O17 O O -2.00 -8.937 5.317 32.647 +TEW O18 O18 O O -2.00 -9.634 5.178 35.117 +TEW O19 O19 O O -1 -10.948 4.253 33.411 +TEW O20 O20 O O -2.00 -5.454 5.358 32.968 +TEW O21 O21 O O -2.00 -7.266 6.694 34.042 +TEW O22 O22 O O -1 -7.190 6.662 31.698 +TEW O23 O23 O O -2.00 -4.885 5.181 30.523 +TEW O31 O31 O O -1 -3.417 4.225 32.082 +TEW TE1 TE1 TE TE 0.00 -7.123 2.733 32.999 +TEW W1 W1 W W 0.00 -7.265 0.090 32.722 +TEW W2 W2 W W 0.00 -9.295 1.395 33.743 +TEW W3 W3 W W 0.00 -5.168 1.438 31.744 +TEW W4 W4 W W 0.00 -9.268 4.069 33.827 +TEW W5 W5 W W 0.00 -7.206 5.392 32.889 +TEW W6 W6 W W 0.00 -5.131 4.061 31.832 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +TEW O1 TE1 SING 2.060 0.04 2.060 0.04 +TEW O1 W1 SING 1.74 0.03 1.74 0.03 +TEW O1 W2 SING 1.74 0.03 1.74 0.03 +TEW O2 TE1 SING 2.060 0.04 2.060 0.04 +TEW O2 W1 SING 1.74 0.03 1.74 0.03 +TEW O2 W3 SING 1.74 0.03 1.74 0.03 +TEW O3 W1 SING 1.74 0.03 1.74 0.03 +TEW O3 W2 SING 1.74 0.03 1.74 0.03 +TEW O4 W1 SING 1.74 0.03 1.74 0.03 +TEW O4 W3 SING 1.74 0.03 1.74 0.03 +TEW O5 W1 SING 1.74 0.03 1.74 0.03 +TEW O6 W1 DOUB 1.74 0.03 1.74 0.03 +TEW O7 TE1 SING 2.060 0.04 2.060 0.04 +TEW O7 W2 SING 1.74 0.03 1.74 0.03 +TEW O7 W4 SING 1.74 0.03 1.74 0.03 +TEW O8 W2 DOUB 1.74 0.03 1.74 0.03 +TEW O9 W2 SING 1.74 0.03 1.74 0.03 +TEW O10 W2 SING 1.74 0.03 1.74 0.03 +TEW O10 W4 SING 1.74 0.03 1.74 0.03 +TEW O11 TE1 SING 2.060 0.04 2.060 0.04 +TEW O11 W5 SING 1.74 0.03 1.74 0.03 +TEW O11 W6 SING 1.74 0.03 1.74 0.03 +TEW O12 TE1 SING 2.060 0.04 2.060 0.04 +TEW O12 W4 SING 1.74 0.03 1.74 0.03 +TEW O12 W5 SING 1.74 0.03 1.74 0.03 +TEW O13 TE1 SING 2.060 0.04 2.060 0.04 +TEW O13 W3 SING 1.74 0.03 1.74 0.03 +TEW O13 W6 SING 1.74 0.03 1.74 0.03 +TEW O14 W3 SING 1.74 0.03 1.74 0.03 +TEW O14 W6 SING 1.74 0.03 1.74 0.03 +TEW O15 W3 DOUB 1.74 0.03 1.74 0.03 +TEW O16 W3 SING 1.74 0.03 1.74 0.03 +TEW O17 W4 SING 1.74 0.03 1.74 0.03 +TEW O17 W5 SING 1.74 0.03 1.74 0.03 +TEW O18 W4 DOUB 1.74 0.03 1.74 0.03 +TEW O19 W4 SING 1.74 0.03 1.74 0.03 +TEW O20 W5 SING 1.74 0.03 1.74 0.03 +TEW O20 W6 SING 1.74 0.03 1.74 0.03 +TEW O21 W5 DOUB 1.74 0.03 1.74 0.03 +TEW O22 W5 SING 1.74 0.03 1.74 0.03 +TEW O23 W6 DOUB 1.74 0.03 1.74 0.03 +TEW O31 W6 SING 1.74 0.03 1.74 0.03 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +TEW acedrg 311 'dictionary generator' +TEW 'acedrg_database' 12 'data source' +TEW rdkit 2019.09.1 'Chemoinformatics tool' +TEW metalCoord 0.1.63 'metal coordination analysis' +TEW servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +TEW O1 W1 O2 89.68 7.0 +TEW O1 W1 O3 89.68 7.0 +TEW O1 W1 O4 89.68 7.0 +TEW O1 W1 O5 168.94 8.32 +TEW O1 W1 O6 89.68 7.0 +TEW O2 W1 O3 89.68 7.0 +TEW O2 W1 O4 89.68 7.0 +TEW O2 W1 O5 89.68 7.0 +TEW O2 W1 O6 168.94 8.32 +TEW O3 W1 O4 168.32 7.43 +TEW O3 W1 O5 89.68 7.0 +TEW O3 W1 O6 89.68 7.0 +TEW O4 W1 O5 89.68 7.0 +TEW O4 W1 O6 89.68 7.0 +TEW O5 W1 O6 89.68 7.0 +TEW O1 W2 O3 89.68 7.0 +TEW O1 W2 O7 89.68 7.0 +TEW O1 W2 O8 89.68 7.0 +TEW O1 W2 O9 168.94 8.32 +TEW O1 W2 O10 89.68 7.0 +TEW O3 W2 O7 89.68 7.0 +TEW O3 W2 O8 89.68 7.0 +TEW O3 W2 O9 89.68 7.0 +TEW O3 W2 O10 168.94 8.32 +TEW O7 W2 O8 168.32 7.43 +TEW O7 W2 O9 89.68 7.0 +TEW O7 W2 O10 89.68 7.0 +TEW O8 W2 O9 89.68 7.0 +TEW O8 W2 O10 89.68 7.0 +TEW O9 W2 O10 89.68 7.0 +TEW O2 W3 O4 89.68 7.0 +TEW O2 W3 O13 89.68 7.0 +TEW O2 W3 O14 89.68 7.0 +TEW O2 W3 O15 89.68 7.0 +TEW O2 W3 O16 168.94 8.32 +TEW O4 W3 O13 89.68 7.0 +TEW O4 W3 O14 168.94 8.32 +TEW O4 W3 O15 89.68 7.0 +TEW O4 W3 O16 89.68 7.0 +TEW O13 W3 O14 89.68 7.0 +TEW O13 W3 O15 168.32 7.43 +TEW O13 W3 O16 89.68 7.0 +TEW O14 W3 O15 89.68 7.0 +TEW O14 W3 O16 89.68 7.0 +TEW O15 W3 O16 89.68 7.0 +TEW O7 W4 O10 89.68 7.0 +TEW O7 W4 O12 89.68 7.0 +TEW O7 W4 O17 89.68 7.0 +TEW O7 W4 O18 168.94 8.32 +TEW O7 W4 O19 89.68 7.0 +TEW O10 W4 O12 89.68 7.0 +TEW O10 W4 O17 168.94 8.32 +TEW O10 W4 O18 89.68 7.0 +TEW O10 W4 O19 89.68 7.0 +TEW O12 W4 O17 89.68 7.0 +TEW O12 W4 O18 89.68 7.0 +TEW O12 W4 O19 168.32 7.43 +TEW O17 W4 O18 89.68 7.0 +TEW O17 W4 O19 89.68 7.0 +TEW O18 W4 O19 89.68 7.0 +TEW O11 W5 O12 89.68 7.0 +TEW O11 W5 O17 89.68 7.0 +TEW O11 W5 O20 89.68 7.0 +TEW O11 W5 O21 168.94 8.32 +TEW O11 W5 O22 89.68 7.0 +TEW O12 W5 O17 89.68 7.0 +TEW O12 W5 O20 89.68 7.0 +TEW O12 W5 O21 89.68 7.0 +TEW O12 W5 O22 168.94 8.32 +TEW O17 W5 O20 168.32 7.43 +TEW O17 W5 O21 89.68 7.0 +TEW O17 W5 O22 89.68 7.0 +TEW O20 W5 O21 89.68 7.0 +TEW O20 W5 O22 89.68 7.0 +TEW O21 W5 O22 89.68 7.0 +TEW O11 W6 O13 89.68 7.0 +TEW O11 W6 O14 89.68 7.0 +TEW O11 W6 O20 89.68 7.0 +TEW O11 W6 O23 89.68 7.0 +TEW O11 W6 O31 168.94 8.32 +TEW O13 W6 O14 89.68 7.0 +TEW O13 W6 O20 89.68 7.0 +TEW O13 W6 O23 168.94 8.32 +TEW O13 W6 O31 89.68 7.0 +TEW O14 W6 O20 168.32 7.43 +TEW O14 W6 O23 89.68 7.0 +TEW O14 W6 O31 89.68 7.0 +TEW O20 W6 O23 89.68 7.0 +TEW O20 W6 O31 89.68 7.0 +TEW O23 W6 O31 89.68 7.0 diff --git a/t/TIL.cif b/t/TIL.cif index 62c526ffe..496fdad19 100644 --- a/t/TIL.cif +++ b/t/TIL.cif @@ -7,52 +7,53 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -TIL TIL '[2-[5-CARBOXYETHYL-2-PHENOLATO(NITRI' NON-POLYMER 34 22 . +TIL TIL "[2-[5-CARBOXYETHYL-2-PHENOLATO(NITRILOMETHYLIDYNE)][PHENOLATO]]CHROMIUM(III)" NON-POLYMER 33 21 . data_comp_TIL loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -TIL O1A O OC -0.500 0.000 0.000 0.000 -TIL CGA C C 0.000 -0.216 -0.619 -1.065 -TIL O2A O OC -0.500 0.676 -1.318 -1.596 -TIL CBA C CH2 0.000 -1.594 -0.529 -1.704 -TIL HBA1 H H 0.000 -1.668 -1.223 -2.544 -TIL HBA2 H H 0.000 -1.782 0.487 -2.056 -TIL CAA C CH2 0.000 -2.618 -0.899 -0.648 -TIL HAA1 H H 0.000 -2.542 -0.168 0.160 -TIL HAA2 H H 0.000 -2.360 -1.889 -0.267 -TIL CC5 C CR6 0.000 -4.034 -0.915 -1.185 -TIL CC4 C CR16 0.000 -4.622 -2.122 -1.598 -TIL HC4 H H 0.000 -4.068 -3.050 -1.534 -TIL CC3 C CR16 0.000 -5.945 -2.111 -2.097 -TIL HC3 H H 0.000 -6.408 -3.023 -2.455 -TIL CC2 C CR6 0.000 -6.650 -0.889 -2.119 -TIL NB N N 0.000 -7.937 -0.649 -2.556 -TIL CB C C1 0.000 -8.682 -1.675 -2.617 -TIL HB H H 0.000 -8.276 -2.598 -2.240 -TIL CB1 C CR6 0.000 -10.053 -1.717 -3.157 -TIL CB6 C CR16 0.000 -10.771 -2.928 -3.097 -TIL HB6 H H 0.000 -10.319 -3.808 -2.657 -TIL CB5 C CR16 0.000 -12.073 -2.986 -3.612 -TIL HB5 H H 0.000 -12.629 -3.915 -3.579 -TIL CB4 C CR16 0.000 -12.652 -1.843 -4.166 -TIL HB4 H H 0.000 -13.659 -1.882 -4.562 -TIL CB3 C CR16 0.000 -11.929 -0.650 -4.209 -TIL HB3 H H 0.000 -12.381 0.231 -4.648 -TIL CB2 C CR6 0.000 -10.628 -0.574 -3.693 -TIL OB O O2 0.000 -9.957 0.612 -3.759 -TIL CR CR CR 1.000 -8.405 1.121 -2.904 -TIL OA O O2 0.000 -6.895 1.338 -1.849 -TIL CC1 C CR6 0.000 -6.055 0.265 -1.711 -TIL CC6 C CR16 0.000 -4.749 0.285 -1.233 -TIL HC6 H H 0.000 -4.295 1.212 -0.905 +TIL CR CR CR CR 2.00 -1.112 12.730 36.593 +TIL O2A O2A O OC -1 -3.090 13.057 45.876 +TIL CGA CGA C C 0 -3.062 13.943 44.996 +TIL O1A O1A O O 0 -3.506 15.100 45.149 +TIL CBA CBA C CH2 0 -2.447 13.589 43.652 +TIL CAA CAA C CH2 0 -3.472 13.019 42.684 +TIL CC5 CC5 C CR6 0 -2.878 12.512 41.386 +TIL CC6 CC6 C CR16 0 -2.788 13.346 40.280 +TIL CC1 CC1 C CR6 0 -2.197 12.833 39.015 +TIL CC2 CC2 C CR6 0 -1.756 11.500 38.954 +TIL CC3 CC3 C CR16 0 -1.862 10.711 40.098 +TIL CC4 CC4 C CR16 0 -2.412 11.205 41.270 +TIL OA OA O OC -1 -2.130 13.598 38.019 +TIL NB NB N N 1 -1.206 11.126 37.699 +TIL OB OB O OC -1 0.197 11.940 35.381 +TIL CB2 CB2 C CR6 0 0.210 10.708 35.127 +TIL CB1 CB1 C CR6 0 -0.257 9.694 35.997 +TIL CB CB C C1 0 -0.869 9.957 37.289 +TIL CB3 CB3 C CR16 0 0.783 10.316 33.889 +TIL CB4 CB4 C CR16 0 0.863 8.990 33.519 +TIL CB5 CB5 C CR16 0 0.394 8.011 34.353 +TIL CB6 CB6 C CR16 0 -0.161 8.353 35.570 +TIL HBA1 HBA1 H H 0 -1.744 12.939 43.789 +TIL HBA2 HBA2 H H 0 -2.055 14.385 43.267 +TIL HAA1 HAA1 H H 0 -4.138 13.714 42.483 +TIL HAA2 HAA2 H H 0 -3.949 12.283 43.126 +TIL HC6 HC6 H H 0 -3.097 14.237 40.329 +TIL HC3 HC3 H H 0 -1.562 9.819 40.073 +TIL HC4 HC4 H H 0 -2.470 10.634 42.019 +TIL HB HB H H 0 -1.029 9.219 37.853 +TIL HB3 HB3 H H 0 1.109 10.982 33.309 +TIL HB4 HB4 H H 0 1.244 8.759 32.687 +TIL HB5 HB5 H H 0 0.450 7.105 34.098 +TIL HB6 HB6 H H 0 -0.481 7.672 36.136 loop_ _chem_comp_tree.comp_id @@ -60,91 +61,130 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -TIL O1A n/a CGA START -TIL CGA O1A CBA . -TIL O2A CGA . . -TIL CBA CGA CAA . -TIL HBA1 CBA . . -TIL HBA2 CBA . . -TIL CAA CBA CC5 . -TIL HAA1 CAA . . -TIL HAA2 CAA . . -TIL CC5 CAA CC4 . -TIL CC4 CC5 CC3 . -TIL HC4 CC4 . . -TIL CC3 CC4 CC2 . -TIL HC3 CC3 . . -TIL CC2 CC3 NB . -TIL NB CC2 CB . -TIL CB NB CB1 . -TIL HB CB . . -TIL CB1 CB CB6 . -TIL CB6 CB1 CB5 . -TIL HB6 CB6 . . -TIL CB5 CB6 CB4 . -TIL HB5 CB5 . . -TIL CB4 CB5 CB3 . -TIL HB4 CB4 . . -TIL CB3 CB4 CB2 . -TIL HB3 CB3 . . -TIL CB2 CB3 OB . -TIL OB CB2 CR . -TIL CR OB OA . -TIL OA CR CC1 . -TIL CC1 OA CC6 . -TIL CC6 CC1 HC6 . -TIL HC6 CC6 . END -TIL CC5 CC6 . ADD -TIL CC1 CC2 . ADD -TIL CR NB . ADD -TIL CB2 CB1 . ADD +TIL O1A n/a CGA START +TIL CGA O1A CBA . +TIL O2A CGA . . +TIL CBA CGA CAA . +TIL HBA1 CBA . . +TIL HBA2 CBA . . +TIL CAA CBA CC5 . +TIL HAA1 CAA . . +TIL HAA2 CAA . . +TIL CC5 CAA CC4 . +TIL CC4 CC5 CC3 . +TIL HC4 CC4 . . +TIL CC3 CC4 CC2 . +TIL HC3 CC3 . . +TIL CC2 CC3 NB . +TIL NB CC2 CB . +TIL CB NB CB1 . +TIL HB CB . . +TIL CB1 CB CB6 . +TIL CB6 CB1 CB5 . +TIL HB6 CB6 . . +TIL CB5 CB6 CB4 . +TIL HB5 CB5 . . +TIL CB4 CB5 CB3 . +TIL HB4 CB4 . . +TIL CB3 CB4 CB2 . +TIL HB3 CB3 . . +TIL CB2 CB3 OB . +TIL OB CB2 CR . +TIL CR OB OA . +TIL OA CR CC1 . +TIL CC1 OA CC6 . +TIL CC6 CC1 HC6 . +TIL HC6 CC6 . END +TIL CC5 CC6 . ADD +TIL CC1 CC2 . ADD +TIL CR NB . ADD +TIL CB2 CB1 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +TIL O2A O(CCO) +TIL CGA C(CCHH)(O)2 +TIL O1A O(CCO) +TIL CBA C(CC[6a]HH)(COO)(H)2 +TIL CAA C(C[6a]C[6a]2)(CCHH)(H)2 +TIL CC5 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<1>} +TIL CC6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} +TIL CC1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(O){1|C<3>,1|C<4>,1|H<1>} +TIL CC2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NC){1|C<3>,2|H<1>} +TIL CC3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|O<1>} +TIL CC4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +TIL OA O(C[6a]C[6a]2) +TIL NB N(C[6a]C[6a]2)(CC[6a]H) +TIL OB O(C[6a]C[6a]2) +TIL CB2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|C<3>,2|H<1>} +TIL CB1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHN){1|C<3>,2|H<1>} +TIL CB C(C[6a]C[6a]2)(NC[6a])(H) +TIL CB3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +TIL CB4 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<1>} +TIL CB5 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +TIL CB6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<1>} +TIL HBA1 H(CCCH) +TIL HBA2 H(CCCH) +TIL HAA1 H(CC[6a]CH) +TIL HAA2 H(CC[6a]CH) +TIL HC6 H(C[6a]C[6a]2) +TIL HC3 H(C[6a]C[6a]2) +TIL HC4 H(C[6a]C[6a]2) +TIL HB H(CC[6a]N) +TIL HB3 H(C[6a]C[6a]2) +TIL HB4 H(C[6a]C[6a]2) +TIL HB5 H(C[6a]C[6a]2) +TIL HB6 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -TIL O2A CGA deloc 1.250 0.020 1.250 0.020 -TIL CGA O1A deloc 1.250 0.020 1.250 0.020 -TIL CBA CGA single 1.510 0.020 1.510 0.020 -TIL CAA CBA single 1.524 0.020 1.524 0.020 -TIL HBA1 CBA single 1.089 0.010 0.989 0.005 -TIL HBA2 CBA single 1.089 0.010 0.989 0.005 -TIL CC5 CAA single 1.511 0.020 1.511 0.020 -TIL HAA1 CAA single 1.089 0.010 0.989 0.005 -TIL HAA2 CAA single 1.089 0.010 0.989 0.005 -TIL CC4 CC5 single 1.390 0.020 1.390 0.020 -TIL CC5 CC6 double 1.390 0.020 1.390 0.020 -TIL CC6 CC1 single 1.390 0.020 1.390 0.020 -TIL HC6 CC6 single 1.082 0.013 0.975 0.010 -TIL CC1 CC2 double 1.487 0.020 1.487 0.020 -TIL CC1 OA single 1.370 0.020 1.370 0.020 -TIL CC2 CC3 single 1.390 0.020 1.390 0.020 -TIL NB CC2 single 1.400 0.020 1.400 0.020 -TIL CC3 CC4 double 1.390 0.020 1.390 0.020 -TIL HC3 CC3 single 1.082 0.013 0.975 0.010 -TIL HC4 CC4 single 1.082 0.013 0.975 0.010 -TIL OA CR single 1.855 0.020 1.855 0.020 -TIL CR OB single 1.843 0.020 1.843 0.020 -TIL CR NB single 1.864 0.020 1.864 0.020 -TIL CB NB double 1.260 0.020 1.260 0.020 -TIL OB CB2 single 1.370 0.020 1.370 0.020 -TIL CB2 CB3 double 1.390 0.020 1.390 0.020 -TIL CB2 CB1 single 1.487 0.020 1.487 0.020 -TIL CB6 CB1 double 1.390 0.020 1.390 0.020 -TIL CB1 CB single 1.480 0.020 1.480 0.020 -TIL HB CB single 1.082 0.013 0.975 0.010 -TIL CB3 CB4 single 1.390 0.020 1.390 0.020 -TIL HB3 CB3 single 1.082 0.013 0.975 0.010 -TIL CB4 CB5 double 1.390 0.020 1.390 0.020 -TIL HB4 CB4 single 1.082 0.013 0.975 0.010 -TIL CB5 CB6 single 1.390 0.020 1.390 0.020 -TIL HB5 CB5 single 1.082 0.013 0.975 0.010 -TIL HB6 CB6 single 1.082 0.013 0.975 0.010 +TIL OA CR SINGLE n 1.96 0.02 1.96 0.02 +TIL CR OB SINGLE n 1.96 0.02 1.96 0.02 +TIL CR NB SINGLE n 2.0 0.05 2.0 0.05 +TIL O2A CGA SINGLE n 1.249 0.0161 1.249 0.0161 +TIL CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +TIL CGA CBA SINGLE n 1.520 0.0100 1.520 0.0100 +TIL CBA CAA SINGLE n 1.518 0.0200 1.518 0.0200 +TIL CAA CC5 SINGLE n 1.511 0.0110 1.511 0.0110 +TIL CC5 CC4 DOUBLE y 1.390 0.0116 1.390 0.0116 +TIL CC5 CC6 SINGLE y 1.389 0.0107 1.389 0.0107 +TIL CC6 CC1 DOUBLE y 1.497 0.0200 1.497 0.0200 +TIL CC1 CC2 SINGLE y 1.403 0.0200 1.403 0.0200 +TIL CC1 OA SINGLE n 1.255 0.0200 1.255 0.0200 +TIL CC2 CC3 DOUBLE y 1.388 0.0100 1.388 0.0100 +TIL CC2 NB SINGLE n 1.413 0.0100 1.413 0.0100 +TIL CC3 CC4 SINGLE y 1.383 0.0100 1.383 0.0100 +TIL NB CB DOUBLE n 1.275 0.0131 1.275 0.0131 +TIL OB CB2 SINGLE n 1.259 0.0200 1.259 0.0200 +TIL CB2 CB3 DOUBLE y 1.413 0.0200 1.413 0.0200 +TIL CB2 CB1 SINGLE y 1.406 0.0129 1.406 0.0129 +TIL CB1 CB6 DOUBLE y 1.407 0.0112 1.407 0.0112 +TIL CB1 CB SINGLE n 1.446 0.0123 1.446 0.0123 +TIL CB3 CB4 SINGLE y 1.382 0.0125 1.382 0.0125 +TIL CB4 CB5 DOUBLE y 1.376 0.0151 1.376 0.0151 +TIL CB5 CB6 SINGLE y 1.382 0.0111 1.382 0.0111 +TIL CBA HBA1 SINGLE n 1.092 0.0100 0.967 0.0187 +TIL CBA HBA2 SINGLE n 1.092 0.0100 0.967 0.0187 +TIL CAA HAA1 SINGLE n 1.092 0.0100 0.982 0.0162 +TIL CAA HAA2 SINGLE n 1.092 0.0100 0.982 0.0162 +TIL CC6 HC6 SINGLE n 1.085 0.0150 0.945 0.0144 +TIL CC3 HC3 SINGLE n 1.085 0.0150 0.942 0.0189 +TIL CC4 HC4 SINGLE n 1.085 0.0150 0.944 0.0143 +TIL CB HB SINGLE n 1.085 0.0150 0.942 0.0200 +TIL CB3 HB3 SINGLE n 1.085 0.0150 0.941 0.0175 +TIL CB4 HB4 SINGLE n 1.085 0.0150 0.944 0.0172 +TIL CB5 HB5 SINGLE n 1.085 0.0150 0.943 0.0175 +TIL CB6 HB6 SINGLE n 1.085 0.0150 0.942 0.0169 loop_ _chem_comp_angle.comp_id @@ -153,68 +193,68 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -TIL O1A CGA O2A 123.000 3.000 -TIL O1A CGA CBA 118.500 3.000 -TIL O2A CGA CBA 118.500 3.000 -TIL CGA CBA HBA1 109.470 3.000 -TIL CGA CBA HBA2 109.470 3.000 -TIL CGA CBA CAA 109.470 3.000 -TIL HBA1 CBA HBA2 107.900 3.000 -TIL HBA1 CBA CAA 109.470 3.000 -TIL HBA2 CBA CAA 109.470 3.000 -TIL CBA CAA HAA1 109.470 3.000 -TIL CBA CAA HAA2 109.470 3.000 -TIL CBA CAA CC5 109.470 3.000 -TIL HAA1 CAA HAA2 107.900 3.000 -TIL HAA1 CAA CC5 109.470 3.000 -TIL HAA2 CAA CC5 109.470 3.000 -TIL CAA CC5 CC4 120.000 3.000 -TIL CAA CC5 CC6 120.000 3.000 -TIL CC4 CC5 CC6 120.000 3.000 -TIL CC5 CC4 HC4 120.000 3.000 -TIL CC5 CC4 CC3 120.000 3.000 -TIL HC4 CC4 CC3 120.000 3.000 -TIL CC4 CC3 HC3 120.000 3.000 -TIL CC4 CC3 CC2 120.000 3.000 -TIL HC3 CC3 CC2 120.000 3.000 -TIL CC3 CC2 NB 120.000 3.000 -TIL CC3 CC2 CC1 120.000 3.000 -TIL NB CC2 CC1 120.000 3.000 -TIL CC2 NB CB 120.000 3.000 -TIL CC2 NB CR 120.000 3.000 -TIL CB NB CR 120.000 3.000 -TIL NB CB HB 120.000 3.000 -TIL NB CB CB1 120.000 3.000 -TIL HB CB CB1 120.000 3.000 -TIL CB CB1 CB6 120.000 3.000 -TIL CB CB1 CB2 120.000 3.000 -TIL CB6 CB1 CB2 120.000 3.000 -TIL CB1 CB6 HB6 120.000 3.000 -TIL CB1 CB6 CB5 120.000 3.000 -TIL HB6 CB6 CB5 120.000 3.000 -TIL CB6 CB5 HB5 120.000 3.000 -TIL CB6 CB5 CB4 120.000 3.000 -TIL HB5 CB5 CB4 120.000 3.000 -TIL CB5 CB4 HB4 120.000 3.000 -TIL CB5 CB4 CB3 120.000 3.000 -TIL HB4 CB4 CB3 120.000 3.000 -TIL CB4 CB3 HB3 120.000 3.000 -TIL CB4 CB3 CB2 120.000 3.000 -TIL HB3 CB3 CB2 120.000 3.000 -TIL CB3 CB2 OB 120.000 3.000 -TIL CB3 CB2 CB1 120.000 3.000 -TIL OB CB2 CB1 120.000 3.000 -TIL CB2 OB CR 120.000 3.000 -TIL OB CR OA 180.000 3.000 -TIL OB CR NB 90.000 3.000 -TIL OA CR NB 90.000 3.000 -TIL CR OA CC1 120.000 3.000 -TIL OA CC1 CC6 120.000 3.000 -TIL OA CC1 CC2 120.000 3.000 -TIL CC6 CC1 CC2 120.000 3.000 -TIL CC1 CC6 HC6 120.000 3.000 -TIL CC1 CC6 CC5 120.000 3.000 -TIL HC6 CC6 CC5 120.000 3.000 +TIL CR OA CC1 109.47 5.0 +TIL CR OB CB2 109.47 5.0 +TIL CR NB CC2 119.4390 5.0 +TIL CR NB CB 119.4390 5.0 +TIL O2A CGA O1A 124.239 1.82 +TIL O2A CGA CBA 117.880 1.50 +TIL O1A CGA CBA 117.880 1.50 +TIL CGA CBA CAA 112.080 1.50 +TIL CGA CBA HBA1 108.863 1.50 +TIL CGA CBA HBA2 108.863 1.50 +TIL CAA CBA HBA1 109.093 1.50 +TIL CAA CBA HBA2 109.093 1.50 +TIL HBA1 CBA HBA2 108.187 3.00 +TIL CBA CAA CC5 112.888 3.00 +TIL CBA CAA HAA1 108.914 1.53 +TIL CBA CAA HAA2 108.914 1.53 +TIL CC5 CAA HAA1 108.886 1.50 +TIL CC5 CAA HAA2 108.886 1.50 +TIL HAA1 CAA HAA2 107.667 2.49 +TIL CAA CC5 CC4 121.220 1.50 +TIL CAA CC5 CC6 120.355 2.01 +TIL CC4 CC5 CC6 118.424 1.50 +TIL CC5 CC6 CC1 120.336 1.83 +TIL CC5 CC6 HC6 119.976 1.50 +TIL CC1 CC6 HC6 119.688 1.50 +TIL CC6 CC1 CC2 119.899 1.61 +TIL CC6 CC1 OA 120.064 2.94 +TIL CC2 CC1 OA 120.037 3.00 +TIL CC1 CC2 CC3 119.781 1.78 +TIL CC1 CC2 NB 118.146 3.00 +TIL CC3 CC2 NB 122.073 3.00 +TIL CC2 CC3 CC4 120.230 1.50 +TIL CC2 CC3 HC3 119.663 1.50 +TIL CC4 CC3 HC3 120.110 1.50 +TIL CC5 CC4 CC3 121.326 1.50 +TIL CC5 CC4 HC4 119.384 1.50 +TIL CC3 CC4 HC4 119.290 1.50 +TIL CC2 NB CB 121.122 3.00 +TIL OB CB2 CB3 121.312 2.94 +TIL OB CB2 CB1 121.741 2.77 +TIL CB3 CB2 CB1 116.947 1.50 +TIL CB2 CB1 CB6 119.568 2.74 +TIL CB2 CB1 CB 120.236 3.00 +TIL CB6 CB1 CB 120.197 1.50 +TIL NB CB CB1 121.984 1.50 +TIL NB CB HB 119.262 1.79 +TIL CB1 CB HB 118.753 1.73 +TIL CB2 CB3 CB4 121.008 1.50 +TIL CB2 CB3 HB3 119.081 1.50 +TIL CB4 CB3 HB3 119.911 1.50 +TIL CB3 CB4 CB5 120.755 1.50 +TIL CB3 CB4 HB4 119.428 1.50 +TIL CB5 CB4 HB4 119.818 1.50 +TIL CB4 CB5 CB6 120.298 1.50 +TIL CB4 CB5 HB5 119.906 1.50 +TIL CB6 CB5 HB5 119.796 1.50 +TIL CB1 CB6 CB5 121.425 1.50 +TIL CB1 CB6 HB6 119.072 1.50 +TIL CB5 CB6 HB6 119.503 1.50 +TIL OB CR OA 173.4 4.18 +TIL OB CR NB 91.11 4.32 +TIL OA CR NB 91.11 4.32 loop_ _chem_comp_tor.comp_id @@ -226,80 +266,92 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -TIL var_1 O1A CGA CBA CAA -52.854 20.000 3 -TIL var_2 CGA CBA CAA CC5 -177.063 20.000 3 -TIL var_3 CBA CAA CC5 CC4 96.650 20.000 2 -TIL CONST_1 CAA CC5 CC6 CC1 180.000 0.000 0 -TIL CONST_2 CAA CC5 CC4 CC3 180.000 0.000 0 -TIL CONST_3 CC5 CC4 CC3 CC2 0.000 0.000 0 -TIL CONST_4 CC4 CC3 CC2 NB 180.000 0.000 0 -TIL var_4 CC3 CC2 NB CB 30.000 20.000 1 -TIL var_5 CC2 NB CB CB1 180.000 20.000 1 -TIL var_6 NB CB CB1 CB6 180.000 20.000 1 -TIL CONST_5 CB CB1 CB6 CB5 180.000 0.000 0 -TIL CONST_6 CB1 CB6 CB5 CB4 0.000 0.000 0 -TIL CONST_7 CB6 CB5 CB4 CB3 0.000 0.000 0 -TIL CONST_8 CB5 CB4 CB3 CB2 0.000 0.000 0 -TIL CONST_9 CB4 CB3 CB2 OB 180.000 0.000 0 -TIL CONST_10 CB3 CB2 CB1 CB 180.000 0.000 0 -TIL var_7 CB3 CB2 OB CR 180.000 20.000 1 -TIL var_8 CB2 OB CR NB 0.000 20.000 1 -TIL var_9 CB NB CR OB 0.000 20.000 1 -TIL var_10 CC1 OA CR NB 0.000 20.000 1 -TIL var_11 CR OA CC1 CC6 150.000 20.000 1 -TIL CONST_11 OA CC1 CC2 CC3 180.000 0.000 0 -TIL CONST_12 OA CC1 CC6 CC5 180.000 0.000 0 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -TIL chir_01 CR OB OA NB cross1 +TIL sp2_sp2_1 CB1 CB NB CC2 180.000 5.0 2 +TIL const_0 CB CB1 CB2 OB 0.000 0.0 1 +TIL const_1 OB CB2 CB3 CB4 180.000 0.0 1 +TIL sp2_sp2_2 NB CB CB1 CB2 180.000 5.0 2 +TIL const_2 CB CB1 CB6 CB5 180.000 0.0 1 +TIL const_3 CB2 CB3 CB4 CB5 0.000 0.0 1 +TIL const_4 CB3 CB4 CB5 CB6 0.000 0.0 1 +TIL const_5 CB4 CB5 CB6 CB1 0.000 0.0 1 +TIL sp2_sp3_1 O2A CGA CBA CAA 120.000 20.0 6 +TIL sp3_sp3_1 CC5 CAA CBA CGA 180.000 10.0 3 +TIL sp2_sp3_2 CC4 CC5 CAA CBA -90.000 20.0 6 +TIL const_6 CC3 CC4 CC5 CAA 180.000 0.0 1 +TIL const_7 CAA CC5 CC6 CC1 180.000 0.0 1 +TIL const_8 OA CC1 CC6 CC5 180.000 0.0 1 +TIL const_9 OA CC1 CC2 NB 0.000 0.0 1 +TIL sp2_sp2_3 CC1 CC2 NB CB 180.000 5.0 2 +TIL const_10 NB CC2 CC3 CC4 180.000 0.0 1 +TIL const_11 CC2 CC3 CC4 CC5 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -TIL plan-1 CGA 0.020 -TIL plan-1 O2A 0.020 -TIL plan-1 O1A 0.020 -TIL plan-1 CBA 0.020 -TIL plan-2 CC5 0.020 -TIL plan-2 CAA 0.020 -TIL plan-2 CC6 0.020 -TIL plan-2 CC4 0.020 -TIL plan-2 CC1 0.020 -TIL plan-2 CC2 0.020 -TIL plan-2 CC3 0.020 -TIL plan-2 HC6 0.020 -TIL plan-2 OA 0.020 -TIL plan-2 NB 0.020 -TIL plan-2 HC3 0.020 -TIL plan-2 HC4 0.020 -TIL plan-3 NB 0.020 -TIL plan-3 CC2 0.020 -TIL plan-3 CR 0.020 -TIL plan-3 CB 0.020 -TIL plan-3 HB 0.020 -TIL plan-4 CB2 0.020 -TIL plan-4 OB 0.020 +TIL plan-5 CR 0.060 +TIL plan-5 NB 0.060 +TIL plan-5 CC2 0.060 +TIL plan-5 CB 0.060 +TIL plan-1 CAA 0.020 +TIL plan-1 CC1 0.020 +TIL plan-1 CC2 0.020 +TIL plan-1 CC3 0.020 +TIL plan-1 CC4 0.020 +TIL plan-1 CC5 0.020 +TIL plan-1 CC6 0.020 +TIL plan-1 HC3 0.020 +TIL plan-1 HC4 0.020 +TIL plan-1 HC6 0.020 +TIL plan-1 NB 0.020 +TIL plan-1 OA 0.020 +TIL plan-2 CB 0.020 +TIL plan-2 CB1 0.020 +TIL plan-2 CB2 0.020 +TIL plan-2 CB3 0.020 +TIL plan-2 CB4 0.020 +TIL plan-2 CB5 0.020 +TIL plan-2 CB6 0.020 +TIL plan-2 HB3 0.020 +TIL plan-2 HB4 0.020 +TIL plan-2 HB5 0.020 +TIL plan-2 HB6 0.020 +TIL plan-2 OB 0.020 +TIL plan-3 CBA 0.020 +TIL plan-3 CGA 0.020 +TIL plan-3 O1A 0.020 +TIL plan-3 O2A 0.020 +TIL plan-4 CB 0.020 TIL plan-4 CB1 0.020 -TIL plan-4 CB3 0.020 -TIL plan-4 CB4 0.020 -TIL plan-4 CB5 0.020 -TIL plan-4 CB6 0.020 -TIL plan-4 CB 0.020 -TIL plan-4 HB3 0.020 -TIL plan-4 HB4 0.020 -TIL plan-4 HB5 0.020 -TIL plan-4 HB6 0.020 -TIL plan-4 HB 0.020 -TIL plan-5 CB 0.020 -TIL plan-5 NB 0.020 -TIL plan-5 CB1 0.020 -TIL plan-5 HB 0.020 +TIL plan-4 HB 0.020 +TIL plan-4 NB 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +TIL ring-1 CC5 YES +TIL ring-1 CC6 YES +TIL ring-1 CC1 YES +TIL ring-1 CC2 YES +TIL ring-1 CC3 YES +TIL ring-1 CC4 YES +TIL ring-2 CB2 YES +TIL ring-2 CB1 YES +TIL ring-2 CB3 YES +TIL ring-2 CB4 YES +TIL ring-2 CB5 YES +TIL ring-2 CB6 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +TIL acedrg 311 'dictionary generator' +TIL 'acedrg_database' 12 'data source' +TIL rdkit 2019.09.1 'Chemoinformatics tool' +TIL servalcat 0.4.93 'optimization tool' +TIL metalCoord 0.1.63 'metal coordination analysis' diff --git a/t/TMV.cif b/t/TMV.cif new file mode 100644 index 000000000..cfff7582a --- /dev/null +++ b/t/TMV.cif @@ -0,0 +1,367 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +TMV TMV THIAMINE-PHOSPHOVANADATE NON-POLYMER 46 26 . + +data_comp_TMV +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +TMV VB VB V V 5.00 60.566 4.973 10.992 +TMV O2A O2A O O 0 61.516 3.341 8.514 +TMV PA PA P P 0 61.923 2.573 9.765 +TMV O1A O1A O OP -1 63.286 1.912 9.618 +TMV O3A O3A O OP -1 61.833 3.411 11.035 +TMV O4B O4B O O -1 61.649 5.862 10.139 +TMV O1B O1B O O -1 59.290 4.163 10.351 +TMV O3B O3B O O -1 59.474 6.633 11.227 +TMV O2B O2B O O -1 60.693 4.969 12.627 +TMV O7 O7 O O2 0 60.842 1.378 9.969 +TMV C7 C7 C CH2 0 60.655 0.407 8.936 +TMV C6 C6 C CH2 0 59.938 -0.786 9.520 +TMV C5 C5 C CR5 0 60.869 -1.817 10.109 +TMV C4 C4 C CR5 0 61.287 -3.005 9.597 +TMV CM4 CM4 C CH3 0 60.913 -3.622 8.287 +TMV N3 N3 N NR5 1 62.158 -3.660 10.490 +TMV C2 C2 C CR15 0 62.392 -2.987 11.598 +TMV S1 S1 S S2 0 61.567 -1.532 11.657 +TMV "C7'" C7' C CH2 0 62.808 -5.002 10.229 +TMV "C5'" C5' C CR6 0 61.940 -6.198 10.489 +TMV "C4'" C4' C CR6 0 61.914 -7.369 9.689 +TMV "N4'" N4' N NH2 0 62.649 -7.545 8.578 +TMV "N3'" N3' N NRD6 0 61.102 -8.409 10.008 +TMV "C2'" C2' C CR6 0 60.339 -8.337 11.084 +TMV CM2 CM2 C CH3 0 59.464 -9.506 11.399 +TMV "N1'" N1' N NRD6 0 60.304 -7.269 11.909 +TMV "C6'" C6' C CR16 0 61.105 -6.234 11.600 +TMV H4B H4B H H 0 61.235 6.316 9.529 +TMV H1B H1B H H 0 58.582 4.316 10.826 +TMV H3B H3B H H 0 58.848 6.489 11.807 +TMV H2B H2B H H 0 59.945 4.704 12.975 +TMV H6 H6 H H 0 60.126 0.791 8.212 +TMV H7 H7 H H 0 61.518 0.135 8.573 +TMV H8 H8 H H 0 59.367 -1.179 8.829 +TMV H9 H9 H H 0 59.350 -0.478 10.242 +TMV H12 H12 H H 0 61.712 -3.844 7.786 +TMV H13 H13 H H 0 60.375 -3.016 7.759 +TMV H14 H14 H H 0 60.405 -4.430 8.450 +TMV H16 H16 H H 0 62.956 -3.306 12.280 +TMV H18 H18 H H 0 63.571 -5.102 10.834 +TMV H19 H19 H H 0 63.162 -5.012 9.318 +TMV H20 H20 H H 0 62.557 -8.287 8.119 +TMV H21 H21 H H 0 63.232 -6.968 8.287 +TMV H22 H22 H H 0 59.307 -9.546 12.354 +TMV H23 H23 H H 0 59.898 -10.324 11.111 +TMV H24 H24 H H 0 58.618 -9.410 10.937 +TMV H25 H25 H H 0 61.063 -5.473 12.211 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +TMV O2A O(PO3) +TMV PA P(OC)(O)3 +TMV O1A O(PO3) +TMV O3A O(PO3) +TMV O4B O(H) +TMV O1B O(H) +TMV O3B O(H) +TMV O2B O(H) +TMV O7 O(CCHH)(PO3) +TMV C7 C(CC[5]HH)(OP)(H)2 +TMV C6 C(C[5]C[5]S[5])(CHHO)(H)2 +TMV C5 C[5](C[5]N[5]C)(S[5]C[5])(CCHH){1|C<4>,1|H<1>} +TMV C4 C[5](C[5]S[5]C)(N[5]C[5]C)(CH3){1|H<1>} +TMV CM4 C(C[5]C[5]N[5])(H)3 +TMV N3 N[5](C[5]C[5]C)(C[5]S[5]H)(CC[6a]HH){1|C<4>} +TMV C2 C[5](N[5]C[5]C)(S[5]C[5])(H){2|C<4>} +TMV S1 S[5](C[5]C[5]C)(C[5]N[5]H){2|C<4>} +TMV "C7'" C(C[6a]C[6a]2)(N[5]C[5]2)(H)2 +TMV "C5'" C[6a](C[6a]N[6a]H)(C[6a]N[6a]N)(CN[5]HH){1|C<3>} +TMV "C4'" C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|C<4>,1|H<1>,1|N<2>} +TMV "N4'" N(C[6a]C[6a]N[6a])(H)2 +TMV "N3'" N[6a](C[6a]C[6a]N)(C[6a]N[6a]C){1|C<3>,1|C<4>} +TMV "C2'" C[6a](N[6a]C[6a])2(CH3){1|C<3>,1|H<1>,1|N<3>} +TMV CM2 C(C[6a]N[6a]2)(H)3 +TMV "N1'" N[6a](C[6a]C[6a]H)(C[6a]N[6a]C){1|C<3>,1|C<4>} +TMV "C6'" C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<4>,1|N<2>,1|N<3>} +TMV H4B H(O) +TMV H1B H(O) +TMV H3B H(O) +TMV H2B H(O) +TMV H6 H(CCHO) +TMV H7 H(CCHO) +TMV H8 H(CC[5]CH) +TMV H9 H(CC[5]CH) +TMV H12 H(CC[5]HH) +TMV H13 H(CC[5]HH) +TMV H14 H(CC[5]HH) +TMV H16 H(C[5]N[5]S[5]) +TMV H18 H(CC[6a]N[5]H) +TMV H19 H(CC[6a]N[5]H) +TMV H20 H(NC[6a]H) +TMV H21 H(NC[6a]H) +TMV H22 H(CC[6a]HH) +TMV H23 H(CC[6a]HH) +TMV H24 H(CC[6a]HH) +TMV H25 H(C[6a]C[6a]N[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +TMV O1B VB SINGLE n 1.64 0.03 1.64 0.03 +TMV O3A VB SINGLE n 2.0 0.04 2.0 0.04 +TMV O3B VB SINGLE n 2.0 0.04 2.0 0.04 +TMV VB O4B SINGLE n 1.64 0.03 1.64 0.03 +TMV VB O2B SINGLE n 1.64 0.03 1.64 0.03 +TMV C4 CM4 SINGLE n 1.489 0.0100 1.489 0.0100 +TMV O2A PA DOUBLE n 1.521 0.0200 1.521 0.0200 +TMV "C4'" "N4'" SINGLE n 1.339 0.0100 1.339 0.0100 +TMV C7 C6 SINGLE n 1.506 0.0135 1.506 0.0135 +TMV O7 C7 SINGLE n 1.422 0.0193 1.422 0.0193 +TMV C6 C5 SINGLE n 1.506 0.0100 1.506 0.0100 +TMV C5 C4 DOUBLE y 1.351 0.0100 1.351 0.0100 +TMV C4 N3 SINGLE y 1.398 0.0107 1.398 0.0107 +TMV "C4'" "N3'" DOUBLE y 1.353 0.0143 1.353 0.0143 +TMV "C5'" "C4'" SINGLE y 1.410 0.0100 1.410 0.0100 +TMV PA O1A SINGLE n 1.521 0.0200 1.521 0.0200 +TMV PA O7 SINGLE n 1.620 0.0143 1.620 0.0143 +TMV PA O3A SINGLE n 1.521 0.0200 1.521 0.0200 +TMV "N3'" "C2'" SINGLE y 1.323 0.0158 1.323 0.0158 +TMV N3 "C7'" SINGLE n 1.484 0.0200 1.484 0.0200 +TMV "C7'" "C5'" SINGLE n 1.487 0.0134 1.487 0.0134 +TMV C5 S1 SINGLE y 1.722 0.0100 1.722 0.0100 +TMV N3 C2 DOUBLE y 1.316 0.0100 1.316 0.0100 +TMV "C5'" "C6'" DOUBLE y 1.384 0.0145 1.384 0.0145 +TMV "C2'" CM2 SINGLE n 1.493 0.0100 1.493 0.0100 +TMV "C2'" "N1'" DOUBLE y 1.353 0.0138 1.353 0.0138 +TMV C2 S1 SINGLE y 1.677 0.0100 1.677 0.0100 +TMV "N1'" "C6'" SINGLE y 1.346 0.0100 1.346 0.0100 +TMV O4B H4B SINGLE n 0.972 0.0180 0.866 0.0200 +TMV O1B H1B SINGLE n 0.972 0.0180 0.866 0.0200 +TMV O3B H3B SINGLE n 0.972 0.0180 0.866 0.0200 +TMV O2B H2B SINGLE n 0.972 0.0180 0.866 0.0200 +TMV C7 H6 SINGLE n 1.092 0.0100 0.975 0.0100 +TMV C7 H7 SINGLE n 1.092 0.0100 0.975 0.0100 +TMV C6 H8 SINGLE n 1.092 0.0100 0.980 0.0191 +TMV C6 H9 SINGLE n 1.092 0.0100 0.980 0.0191 +TMV CM4 H12 SINGLE n 1.092 0.0100 0.969 0.0149 +TMV CM4 H13 SINGLE n 1.092 0.0100 0.969 0.0149 +TMV CM4 H14 SINGLE n 1.092 0.0100 0.969 0.0149 +TMV C2 H16 SINGLE n 1.085 0.0150 0.941 0.0200 +TMV "C7'" H18 SINGLE n 1.092 0.0100 0.979 0.0119 +TMV "C7'" H19 SINGLE n 1.092 0.0100 0.979 0.0119 +TMV "N4'" H20 SINGLE n 1.013 0.0120 0.875 0.0200 +TMV "N4'" H21 SINGLE n 1.013 0.0120 0.875 0.0200 +TMV CM2 H22 SINGLE n 1.092 0.0100 0.969 0.0178 +TMV CM2 H23 SINGLE n 1.092 0.0100 0.969 0.0178 +TMV CM2 H24 SINGLE n 1.092 0.0100 0.969 0.0178 +TMV "C6'" H25 SINGLE n 1.085 0.0150 0.978 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +TMV VB O1B H1B 109.47 5.0 +TMV VB O3A PA 109.47 5.0 +TMV VB O3B H3B 109.47 5.0 +TMV VB O4B H4B 109.47 5.0 +TMV VB O2B H2B 109.47 5.0 +TMV O2A PA O1A 112.951 3.00 +TMV O2A PA O7 105.781 3.00 +TMV O2A PA O3A 112.951 3.00 +TMV O1A PA O7 105.781 3.00 +TMV O1A PA O3A 112.951 3.00 +TMV O7 PA O3A 105.781 3.00 +TMV C7 O7 PA 118.751 1.50 +TMV C6 C7 O7 108.532 1.50 +TMV C6 C7 H6 110.022 1.50 +TMV C6 C7 H7 110.022 1.50 +TMV O7 C7 H6 109.981 1.50 +TMV O7 C7 H7 109.981 1.50 +TMV H6 C7 H7 108.331 1.50 +TMV C7 C6 C5 113.242 1.50 +TMV C7 C6 H8 108.890 1.50 +TMV C7 C6 H9 108.890 1.50 +TMV C5 C6 H8 108.851 3.00 +TMV C5 C6 H9 108.851 3.00 +TMV H8 C6 H9 107.712 1.51 +TMV C6 C5 C4 128.299 1.50 +TMV C6 C5 S1 120.911 1.50 +TMV C4 C5 S1 110.790 1.50 +TMV CM4 C4 C5 128.148 1.50 +TMV CM4 C4 N3 120.398 1.50 +TMV C5 C4 N3 111.454 1.87 +TMV C4 CM4 H12 109.753 2.59 +TMV C4 CM4 H13 109.753 2.59 +TMV C4 CM4 H14 109.753 2.59 +TMV H12 CM4 H13 109.379 1.50 +TMV H12 CM4 H14 109.379 1.50 +TMV H13 CM4 H14 109.379 1.50 +TMV C4 N3 "C7'" 122.422 1.50 +TMV C4 N3 C2 114.174 1.50 +TMV "C7'" N3 C2 123.405 1.50 +TMV N3 C2 S1 112.174 1.50 +TMV N3 C2 H16 123.018 3.00 +TMV S1 C2 H16 124.809 3.00 +TMV C5 S1 C2 91.409 1.50 +TMV N3 "C7'" "C5'" 113.406 1.50 +TMV N3 "C7'" H18 109.019 1.50 +TMV N3 "C7'" H19 109.019 1.50 +TMV "C5'" "C7'" H18 108.768 3.00 +TMV "C5'" "C7'" H19 108.768 3.00 +TMV H18 "C7'" H19 107.948 1.50 +TMV "C4'" "C5'" "C7'" 123.275 1.50 +TMV "C4'" "C5'" "C6'" 115.601 1.50 +TMV "C7'" "C5'" "C6'" 121.124 1.50 +TMV "N4'" "C4'" "N3'" 116.486 1.50 +TMV "N4'" "C4'" "C5'" 122.419 1.50 +TMV "N3'" "C4'" "C5'" 121.099 1.50 +TMV "C4'" "N4'" H20 119.897 3.00 +TMV "C4'" "N4'" H21 119.897 3.00 +TMV H20 "N4'" H21 120.206 3.00 +TMV "C4'" "N3'" "C2'" 118.747 1.50 +TMV "N3'" "C2'" CM2 117.779 1.50 +TMV "N3'" "C2'" "N1'" 123.890 3.00 +TMV CM2 "C2'" "N1'" 118.331 1.50 +TMV "C2'" CM2 H22 109.508 1.50 +TMV "C2'" CM2 H23 109.508 1.50 +TMV "C2'" CM2 H24 109.508 1.50 +TMV H22 CM2 H23 109.432 2.61 +TMV H22 CM2 H24 109.432 2.61 +TMV H23 CM2 H24 109.432 2.61 +TMV "C2'" "N1'" "C6'" 117.161 3.00 +TMV "C5'" "C6'" "N1'" 123.503 1.50 +TMV "C5'" "C6'" H25 119.845 3.00 +TMV "N1'" "C6'" H25 116.652 3.00 +TMV O3A VB O4B 90.48 6.02 +TMV O3A VB O2B 90.48 6.02 +TMV O3A VB O3B 165.06 6.07 +TMV O3A VB O1B 90.48 6.02 +TMV O4B VB O2B 119.94 9.23 +TMV O4B VB O3B 90.48 6.02 +TMV O4B VB O1B 119.94 9.23 +TMV O2B VB O3B 90.48 6.02 +TMV O2B VB O1B 119.94 9.23 +TMV O3B VB O1B 90.48 6.02 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +TMV sp2_sp3_1 C4 C5 C6 C7 -90.000 20.0 6 +TMV const_0 CM4 C4 C5 C6 0.000 0.0 1 +TMV const_1 C6 C5 S1 C2 180.000 0.0 1 +TMV sp2_sp3_2 C5 C4 CM4 H12 150.000 20.0 6 +TMV const_2 CM4 C4 N3 "C7'" 0.000 0.0 1 +TMV const_3 S1 C2 N3 "C7'" 180.000 0.0 1 +TMV sp2_sp3_3 C4 N3 "C7'" "C5'" -90.000 20.0 6 +TMV const_4 N3 C2 S1 C5 0.000 0.0 1 +TMV sp2_sp3_4 "C4'" "C5'" "C7'" N3 -90.000 20.0 6 +TMV const_5 "N4'" "C4'" "C5'" "C7'" 0.000 0.0 1 +TMV const_6 "C7'" "C5'" "C6'" "N1'" 180.000 0.0 1 +TMV sp2_sp2_1 "N3'" "C4'" "N4'" H20 0.000 5.0 2 +TMV const_7 "N4'" "C4'" "N3'" "C2'" 180.000 0.0 1 +TMV sp3_sp3_1 C7 O7 PA O2A 60.000 10.0 3 +TMV const_8 CM2 "C2'" "N3'" "C4'" 180.000 0.0 1 +TMV sp2_sp3_5 "N3'" "C2'" CM2 H22 150.000 20.0 6 +TMV const_9 CM2 "C2'" "N1'" "C6'" 180.000 0.0 1 +TMV const_10 "C5'" "C6'" "N1'" "C2'" 0.000 0.0 1 +TMV sp3_sp3_2 C6 C7 O7 PA 180.000 10.0 3 +TMV sp3_sp3_3 C5 C6 C7 O7 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +TMV chir_1 PA O7 O1A O3A both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +TMV plan-1 C2 0.020 +TMV plan-1 C4 0.020 +TMV plan-1 C5 0.020 +TMV plan-1 C6 0.020 +TMV plan-1 "C7'" 0.020 +TMV plan-1 CM4 0.020 +TMV plan-1 H16 0.020 +TMV plan-1 N3 0.020 +TMV plan-1 S1 0.020 +TMV plan-2 "C2'" 0.020 +TMV plan-2 "C4'" 0.020 +TMV plan-2 "C5'" 0.020 +TMV plan-2 "C6'" 0.020 +TMV plan-2 "C7'" 0.020 +TMV plan-2 CM2 0.020 +TMV plan-2 H25 0.020 +TMV plan-2 "N1'" 0.020 +TMV plan-2 "N3'" 0.020 +TMV plan-2 "N4'" 0.020 +TMV plan-3 "C4'" 0.020 +TMV plan-3 H20 0.020 +TMV plan-3 H21 0.020 +TMV plan-3 "N4'" 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +TMV ring-1 C5 NO +TMV ring-1 C4 NO +TMV ring-1 N3 NO +TMV ring-1 C2 NO +TMV ring-1 S1 NO +TMV ring-2 C5' YES +TMV ring-2 C4' YES +TMV ring-2 N3' YES +TMV ring-2 C2' YES +TMV ring-2 N1' YES +TMV ring-2 C6' YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +TMV acedrg 311 'dictionary generator' +TMV 'acedrg_database' 12 'data source' +TMV rdkit 2019.09.1 'Chemoinformatics tool' +TMV servalcat 0.4.93 'optimization tool' +TMV metalCoord 0.1.63 'metal coordination analysis' diff --git a/t/TPT.cif b/t/TPT.cif index 4d6b455dc..f92006589 100644 --- a/t/TPT.cif +++ b/t/TPT.cif @@ -7,48 +7,49 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -TPT TPT '. ' NON-POLYMER 30 19 . +TPT TPT "2,2':6',2''-TERPYRIDINE PLATINUM(II) Chloride" NON-POLYMER 29 18 . data_comp_TPT loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -TPT H15 H H 0.000 6.265 17.704 13.940 -TPT C15 C CR16 0.000 6.005 17.510 12.907 -TPT N3 N NR6 0.000 6.474 16.362 12.330 -TPT PT1 PT PT 0.000 7.635 14.906 13.191 -TPT C14 C CR16 0.000 5.231 18.423 12.260 -TPT H14 H H 0.000 4.825 19.273 12.795 -TPT C13 C CR16 0.000 4.961 18.251 10.879 -TPT H13 H H 0.000 4.403 18.989 10.316 -TPT C12 C CR16 0.000 5.452 17.074 10.270 -TPT H12 H H 0.000 5.176 16.814 9.256 -TPT C11 C CR6 0.000 6.299 16.262 11.012 -TPT C10 C CR6 0.000 6.948 15.041 10.436 -TPT N2 N NR6 0.000 7.561 14.170 11.330 -TPT C9 C CR16 0.000 6.768 14.556 9.167 -TPT H9 H H 0.000 6.176 15.102 8.443 -TPT C8 C CR16 0.000 7.368 13.338 8.829 -TPT H8 H H 0.000 7.257 12.980 7.813 -TPT C7 C CR16 0.000 8.093 12.566 9.715 -TPT H7 H H 0.000 8.590 11.646 9.434 -TPT C6 C CR6 0.000 8.123 13.102 11.042 -TPT C5 C CR6 0.000 8.769 12.494 12.210 -TPT N1 N NR6 0.000 8.645 13.158 13.408 -TPT C4 C CR16 0.000 9.515 11.317 12.178 -TPT H4 H H 0.000 9.628 10.788 11.240 -TPT C3 C CR16 0.000 10.110 10.813 13.309 -TPT H3 H H 0.000 10.639 9.868 13.288 -TPT C2 C CR16 0.000 10.010 11.563 14.496 -TPT H2 H H 0.000 10.500 11.216 15.397 -TPT C1 C CR16 0.000 9.298 12.725 14.514 -TPT H1 H H 0.000 9.253 13.310 15.424 +TPT PT1 PT1 PT PT 0.00 7.614 14.931 13.231 +TPT N1 N1 N NRD6 1 8.689 13.189 13.353 +TPT N2 N2 N NRD6 1 7.528 14.270 11.383 +TPT N3 N3 N NRD6 1 6.501 16.387 12.312 +TPT C1 C1 C CR16 0 9.272 12.695 14.454 +TPT C2 C2 C CR16 0 9.983 11.517 14.473 +TPT C3 C3 C CR16 0 10.105 10.805 13.305 +TPT C4 C4 C CR16 0 9.516 11.287 12.154 +TPT C5 C5 C CR6 0 8.812 12.487 12.210 +TPT C6 C6 C CR6 0 8.128 13.124 11.050 +TPT C7 C7 C CR16 0 8.088 12.623 9.746 +TPT C8 C8 C CR16 0 7.407 13.341 8.784 +TPT C9 C9 C CR16 0 6.787 14.525 9.127 +TPT C10 C10 C CR6 0 6.870 14.963 10.451 +TPT C11 C11 C CR6 0 6.265 16.210 10.998 +TPT C12 C12 C CR16 0 5.523 17.125 10.253 +TPT C13 C13 C CR16 0 5.017 18.243 10.883 +TPT C14 C14 C CR16 0 5.255 18.428 12.223 +TPT C15 C15 C CR16 0 5.996 17.483 12.894 +TPT H1 H1 H H 0 9.188 13.184 15.257 +TPT H2 H2 H H 0 10.377 11.206 15.272 +TPT H3 H3 H H 0 10.587 9.995 13.288 +TPT H4 H4 H H 0 9.593 10.808 11.346 +TPT H7 H7 H H 0 8.516 11.813 9.524 +TPT H8 H8 H H 0 7.366 13.023 7.895 +TPT H9 H9 H H 0 6.319 15.024 8.478 +TPT H12 H12 H H 0 5.366 16.986 9.334 +TPT H13 H13 H H 0 4.512 18.874 10.397 +TPT H14 H14 H H 0 4.919 19.185 12.673 +TPT H15 H15 H H 0 6.160 17.610 13.815 loop_ _chem_comp_tree.comp_id @@ -58,83 +59,118 @@ _chem_comp_tree.atom_forward _chem_comp_tree.connect_type TPT H15 n/a C15 START TPT C15 H15 C14 . -TPT N3 C15 PT1 . -TPT PT1 N3 . . +TPT N3 C15 PT1 . +TPT PT1 N3 . . TPT C14 C15 C13 . -TPT H14 C14 . . +TPT H14 C14 . . TPT C13 C14 C12 . -TPT H13 C13 . . +TPT H13 C13 . . TPT C12 C13 C11 . -TPT H12 C12 . . +TPT H12 C12 . . TPT C11 C12 C10 . -TPT C10 C11 C9 . -TPT N2 C10 . . -TPT C9 C10 C8 . -TPT H9 C9 . . -TPT C8 C9 C7 . -TPT H8 C8 . . -TPT C7 C8 C6 . -TPT H7 C7 . . -TPT C6 C7 C5 . -TPT C5 C6 C4 . -TPT N1 C5 . . -TPT C4 C5 C3 . -TPT H4 C4 . . -TPT C3 C4 C2 . -TPT H3 C3 . . -TPT C2 C3 C1 . -TPT H2 C2 . . -TPT C1 C2 H1 . -TPT H1 C1 . END -TPT PT1 N1 . ADD -TPT PT1 N2 . ADD -TPT N1 C1 . ADD -TPT N2 C6 . ADD -TPT N3 C11 . ADD +TPT C10 C11 C9 . +TPT N2 C10 . . +TPT C9 C10 C8 . +TPT H9 C9 . . +TPT C8 C9 C7 . +TPT H8 C8 . . +TPT C7 C8 C6 . +TPT H7 C7 . . +TPT C6 C7 C5 . +TPT C5 C6 C4 . +TPT N1 C5 . . +TPT C4 C5 C3 . +TPT H4 C4 . . +TPT C3 C4 C2 . +TPT H3 C3 . . +TPT C2 C3 C1 . +TPT H2 C2 . . +TPT C1 C2 H1 . +TPT H1 C1 . END +TPT PT1 N1 . ADD +TPT PT1 N2 . ADD +TPT N1 C1 . ADD +TPT N2 C6 . ADD +TPT N3 C11 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +TPT N1 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +TPT N2 N[6a](C[6a]C[6a]2)2{2|H<1>,2|N<2>,3|C<3>} +TPT N3 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +TPT C1 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +TPT C2 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +TPT C3 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +TPT C4 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +TPT C5 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +TPT C6 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){2|H<1>,4|C<3>} +TPT C7 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +TPT C8 C[6a](C[6a]C[6a]H)2(H){1|N<2>,2|C<3>} +TPT C9 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +TPT C10 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){2|H<1>,4|C<3>} +TPT C11 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +TPT C12 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +TPT C13 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +TPT C14 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +TPT C15 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +TPT H1 H(C[6a]C[6a]N[6a]) +TPT H2 H(C[6a]C[6a]2) +TPT H3 H(C[6a]C[6a]2) +TPT H4 H(C[6a]C[6a]2) +TPT H7 H(C[6a]C[6a]2) +TPT H8 H(C[6a]C[6a]2) +TPT H9 H(C[6a]C[6a]2) +TPT H12 H(C[6a]C[6a]2) +TPT H13 H(C[6a]C[6a]2) +TPT H14 H(C[6a]C[6a]2) +TPT H15 H(C[6a]C[6a]N[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -TPT PT1 N1 single 2.025 0.020 2.025 0.020 -TPT PT1 N2 single 2.025 0.020 2.025 0.020 -TPT PT1 N3 single 2.025 0.020 2.025 0.020 -TPT N1 C1 single 1.337 0.020 1.337 0.020 -TPT N1 C5 double 1.337 0.020 1.337 0.020 -TPT N2 C6 double 1.337 0.020 1.337 0.020 -TPT N2 C10 single 1.410 0.020 1.410 0.020 -TPT N3 C11 single 1.410 0.020 1.410 0.020 -TPT N3 C15 double 1.337 0.020 1.337 0.020 -TPT C1 C2 double 1.390 0.020 1.390 0.020 -TPT H1 C1 single 1.082 0.013 0.975 0.010 -TPT C2 C3 single 1.390 0.020 1.390 0.020 -TPT H2 C2 single 1.082 0.013 0.975 0.010 -TPT C3 C4 double 1.390 0.020 1.390 0.020 -TPT H3 C3 single 1.082 0.013 0.975 0.010 -TPT C4 C5 single 1.390 0.020 1.390 0.020 -TPT H4 C4 single 1.082 0.013 0.975 0.010 -TPT C5 C6 single 1.487 0.020 1.487 0.020 -TPT C6 C7 single 1.390 0.020 1.390 0.020 -TPT C7 C8 double 1.390 0.020 1.390 0.020 -TPT H7 C7 single 1.082 0.013 0.975 0.010 -TPT C8 C9 single 1.390 0.020 1.390 0.020 -TPT H8 C8 single 1.082 0.013 0.975 0.010 -TPT C9 C10 double 1.390 0.020 1.390 0.020 -TPT H9 C9 single 1.082 0.013 0.975 0.010 -TPT C10 C11 single 1.487 0.020 1.487 0.020 -TPT C11 C12 double 1.390 0.020 1.390 0.020 -TPT C12 C13 single 1.390 0.020 1.390 0.020 -TPT H12 C12 single 1.082 0.013 0.975 0.010 -TPT C13 C14 double 1.390 0.020 1.390 0.020 -TPT H13 C13 single 1.082 0.013 0.975 0.010 -TPT C14 C15 single 1.390 0.020 1.390 0.020 -TPT H14 C14 single 1.082 0.013 0.975 0.010 -TPT C15 H15 single 1.082 0.013 0.975 0.010 +TPT PT1 N1 SINGLE n 2.01 0.03 2.01 0.03 +TPT PT1 N2 SINGLE n 1.97 0.02 1.97 0.02 +TPT PT1 N3 SINGLE n 2.01 0.03 2.01 0.03 +TPT N1 C1 DOUBLE y 1.341 0.0174 1.341 0.0174 +TPT N1 C5 SINGLE y 1.344 0.0153 1.344 0.0153 +TPT N2 C6 DOUBLE y 1.341 0.0100 1.341 0.0100 +TPT N2 C10 SINGLE y 1.341 0.0100 1.341 0.0100 +TPT N3 C11 DOUBLE y 1.344 0.0153 1.344 0.0153 +TPT N3 C15 SINGLE y 1.341 0.0174 1.341 0.0174 +TPT C1 C2 SINGLE y 1.376 0.0147 1.376 0.0147 +TPT C2 C3 DOUBLE y 1.373 0.0140 1.373 0.0140 +TPT C3 C4 SINGLE y 1.379 0.0146 1.379 0.0146 +TPT C4 C5 DOUBLE y 1.384 0.0155 1.384 0.0155 +TPT C5 C6 SINGLE n 1.485 0.0122 1.485 0.0122 +TPT C6 C7 SINGLE y 1.392 0.0130 1.392 0.0130 +TPT C7 C8 DOUBLE y 1.377 0.0122 1.377 0.0122 +TPT C8 C9 SINGLE y 1.377 0.0122 1.377 0.0122 +TPT C9 C10 DOUBLE y 1.392 0.0130 1.392 0.0130 +TPT C10 C11 SINGLE n 1.487 0.0100 1.487 0.0100 +TPT C11 C12 SINGLE y 1.384 0.0155 1.384 0.0155 +TPT C12 C13 DOUBLE y 1.379 0.0146 1.379 0.0146 +TPT C13 C14 SINGLE y 1.373 0.0140 1.373 0.0140 +TPT C14 C15 DOUBLE y 1.376 0.0147 1.376 0.0147 +TPT C1 H1 SINGLE n 1.085 0.0150 0.944 0.0200 +TPT C2 H2 SINGLE n 1.085 0.0150 0.943 0.0187 +TPT C3 H3 SINGLE n 1.085 0.0150 0.943 0.0195 +TPT C4 H4 SINGLE n 1.085 0.0150 0.944 0.0200 +TPT C7 H7 SINGLE n 1.085 0.0150 0.944 0.0200 +TPT C8 H8 SINGLE n 1.085 0.0150 0.945 0.0199 +TPT C9 H9 SINGLE n 1.085 0.0150 0.944 0.0200 +TPT C12 H12 SINGLE n 1.085 0.0150 0.944 0.0200 +TPT C13 H13 SINGLE n 1.085 0.0150 0.943 0.0195 +TPT C14 H14 SINGLE n 1.085 0.0150 0.943 0.0187 +TPT C15 H15 SINGLE n 1.085 0.0150 0.944 0.0200 loop_ _chem_comp_angle.comp_id @@ -143,63 +179,63 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -TPT H15 C15 N3 120.000 3.000 -TPT H15 C15 C14 120.000 3.000 -TPT N3 C15 C14 120.000 3.000 -TPT C15 N3 PT1 120.000 3.000 -TPT C15 N3 C11 120.000 3.000 -TPT PT1 N3 C11 120.000 3.000 -TPT N3 PT1 N1 90.000 3.000 -TPT N3 PT1 N2 90.000 3.000 -TPT N1 PT1 N2 90.000 3.000 -TPT C15 C14 H14 120.000 3.000 -TPT C15 C14 C13 120.000 3.000 -TPT H14 C14 C13 120.000 3.000 -TPT C14 C13 H13 120.000 3.000 -TPT C14 C13 C12 120.000 3.000 -TPT H13 C13 C12 120.000 3.000 -TPT C13 C12 H12 120.000 3.000 -TPT C13 C12 C11 120.000 3.000 -TPT H12 C12 C11 120.000 3.000 -TPT C12 C11 C10 120.000 3.000 -TPT C12 C11 N3 120.000 3.000 -TPT C10 C11 N3 120.000 3.000 -TPT C11 C10 N2 120.000 3.000 -TPT C11 C10 C9 120.000 3.000 -TPT N2 C10 C9 120.000 3.000 -TPT C10 N2 PT1 120.000 3.000 -TPT C10 N2 C6 120.000 3.000 -TPT PT1 N2 C6 120.000 3.000 -TPT C10 C9 H9 120.000 3.000 -TPT C10 C9 C8 120.000 3.000 -TPT H9 C9 C8 120.000 3.000 -TPT C9 C8 H8 120.000 3.000 -TPT C9 C8 C7 120.000 3.000 -TPT H8 C8 C7 120.000 3.000 -TPT C8 C7 H7 120.000 3.000 -TPT C8 C7 C6 120.000 3.000 -TPT H7 C7 C6 120.000 3.000 -TPT C7 C6 C5 120.000 3.000 -TPT C7 C6 N2 120.000 3.000 -TPT C5 C6 N2 120.000 3.000 -TPT C6 C5 N1 120.000 3.000 -TPT C6 C5 C4 120.000 3.000 -TPT N1 C5 C4 120.000 3.000 -TPT C5 N1 PT1 120.000 3.000 -TPT C5 N1 C1 120.000 3.000 -TPT PT1 N1 C1 120.000 3.000 -TPT C5 C4 H4 120.000 3.000 -TPT C5 C4 C3 120.000 3.000 -TPT H4 C4 C3 120.000 3.000 -TPT C4 C3 H3 120.000 3.000 -TPT C4 C3 C2 120.000 3.000 -TPT H3 C3 C2 120.000 3.000 -TPT C3 C2 H2 120.000 3.000 -TPT C3 C2 C1 120.000 3.000 -TPT H2 C2 C1 120.000 3.000 -TPT C2 C1 H1 120.000 3.000 -TPT C2 C1 N1 120.000 3.000 -TPT H1 C1 N1 120.000 3.000 +TPT PT1 N1 C1 121.2895 5.0 +TPT PT1 N1 C5 121.2895 5.0 +TPT PT1 N2 C6 121.1160 5.0 +TPT PT1 N2 C10 121.1160 5.0 +TPT PT1 N3 C11 121.2895 5.0 +TPT PT1 N3 C15 121.2895 5.0 +TPT C1 N1 C5 117.421 1.50 +TPT C6 N2 C10 117.768 1.50 +TPT C11 N3 C15 117.421 1.50 +TPT N1 C1 C2 123.665 1.50 +TPT N1 C1 H1 117.868 1.86 +TPT C2 C1 H1 118.470 1.50 +TPT C1 C2 C3 118.494 1.50 +TPT C1 C2 H2 120.683 1.50 +TPT C3 C2 H2 120.818 1.50 +TPT C2 C3 C4 119.277 1.50 +TPT C2 C3 H3 120.455 1.50 +TPT C4 C3 H3 120.268 1.50 +TPT C3 C4 C5 119.060 1.50 +TPT C3 C4 H4 120.573 1.50 +TPT C5 C4 H4 120.367 1.50 +TPT N1 C5 C4 122.085 1.50 +TPT N1 C5 C6 116.581 1.50 +TPT C4 C5 C6 121.334 1.50 +TPT N2 C6 C5 116.271 1.50 +TPT N2 C6 C7 122.378 1.50 +TPT C5 C6 C7 121.360 1.50 +TPT C6 C7 C8 118.988 1.50 +TPT C6 C7 H7 120.403 1.50 +TPT C8 C7 H7 120.609 1.50 +TPT C7 C8 C9 119.500 1.50 +TPT C7 C8 H8 120.250 1.50 +TPT C9 C8 H8 120.250 1.50 +TPT C8 C9 C10 118.988 1.50 +TPT C8 C9 H9 120.609 1.50 +TPT C10 C9 H9 120.403 1.50 +TPT N2 C10 C9 122.369 1.50 +TPT N2 C10 C11 116.279 1.50 +TPT C9 C10 C11 121.360 1.50 +TPT N3 C11 C10 116.581 1.50 +TPT N3 C11 C12 122.085 1.50 +TPT C10 C11 C12 121.334 1.50 +TPT C11 C12 C13 119.060 1.50 +TPT C11 C12 H12 120.367 1.50 +TPT C13 C12 H12 120.573 1.50 +TPT C12 C13 C14 119.277 1.50 +TPT C12 C13 H13 120.268 1.50 +TPT C14 C13 H13 120.455 1.50 +TPT C13 C14 C15 118.494 1.50 +TPT C13 C14 H14 120.818 1.50 +TPT C15 C14 H14 120.683 1.50 +TPT N3 C15 C14 123.665 1.50 +TPT N3 C15 H15 117.868 1.86 +TPT C14 C15 H15 118.470 1.50 +TPT N1 PT1 N2 84.77 8.0 +TPT N1 PT1 N3 170.04 8.75 +TPT N2 PT1 N3 84.77 8.0 loop_ _chem_comp_tor.comp_id @@ -211,62 +247,109 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -TPT CONST_1 H15 C15 N3 PT1 0.000 0.000 0 -TPT CONST_2 C15 N3 C11 C12 0.000 0.000 0 -TPT CONST_3 C15 N3 PT1 N1 173.743 0.000 0 -TPT CONST_4 N3 PT1 N1 C5 12.655 0.000 0 -TPT CONST_5 N3 PT1 N2 C10 7.016 0.000 0 -TPT CONST_6 H15 C15 C14 C13 180.000 0.000 0 -TPT CONST_7 C15 C14 C13 C12 0.000 0.000 0 -TPT CONST_8 C14 C13 C12 C11 0.000 0.000 0 -TPT CONST_9 C13 C12 C11 C10 180.000 0.000 0 -TPT CONST_10 C12 C11 C10 C9 0.000 0.000 0 -TPT CONST_11 C11 C10 N2 PT1 0.000 0.000 0 -TPT CONST_12 C10 N2 C6 C7 0.000 0.000 0 -TPT CONST_13 C11 C10 C9 C8 180.000 0.000 0 -TPT CONST_14 C10 C9 C8 C7 0.000 0.000 0 -TPT CONST_15 C9 C8 C7 C6 0.000 0.000 0 -TPT CONST_16 C8 C7 C6 C5 180.000 0.000 0 -TPT CONST_17 C7 C6 C5 C4 0.000 0.000 0 -TPT CONST_18 C6 C5 N1 PT1 0.000 0.000 0 -TPT CONST_19 C5 N1 C1 C2 0.000 0.000 0 -TPT CONST_20 C6 C5 C4 C3 180.000 0.000 0 -TPT CONST_21 C5 C4 C3 C2 0.000 0.000 0 -TPT CONST_22 C4 C3 C2 C1 0.000 0.000 0 -TPT CONST_23 C3 C2 C1 N1 0.000 0.000 0 +TPT const_0 C2 C1 N1 C5 0.000 0.0 1 +TPT const_1 C4 C5 N1 C1 0.000 0.0 1 +TPT const_2 C7 C8 C9 C10 0.000 0.0 1 +TPT const_3 N2 C10 C9 C8 0.000 0.0 1 +TPT sp2_sp2_1 N2 C10 C11 N3 180.000 5.0 2 +TPT const_4 N3 C11 C12 C13 0.000 0.0 1 +TPT const_5 C11 C12 C13 C14 0.000 0.0 1 +TPT const_6 C12 C13 C14 C15 0.000 0.0 1 +TPT const_7 C13 C14 C15 N3 0.000 0.0 1 +TPT const_8 C9 C10 N2 C6 0.000 0.0 1 +TPT const_9 C5 C6 N2 C10 180.000 0.0 1 +TPT const_10 C10 C11 N3 C15 180.000 0.0 1 +TPT const_11 C14 C15 N3 C11 0.000 0.0 1 +TPT const_12 N1 C1 C2 C3 0.000 0.0 1 +TPT const_13 C1 C2 C3 C4 0.000 0.0 1 +TPT const_14 C2 C3 C4 C5 0.000 0.0 1 +TPT const_15 C3 C4 C5 N1 0.000 0.0 1 +TPT sp2_sp2_2 N1 C5 C6 N2 180.000 5.0 2 +TPT const_16 N2 C6 C7 C8 0.000 0.0 1 +TPT const_17 C6 C7 C8 C9 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -TPT plan-1 N1 0.020 -TPT plan-1 PT1 0.020 -TPT plan-1 C1 0.020 -TPT plan-1 C5 0.020 -TPT plan-1 C2 0.020 -TPT plan-1 C3 0.020 -TPT plan-1 C4 0.020 -TPT plan-1 H1 0.020 -TPT plan-1 H2 0.020 -TPT plan-1 H3 0.020 -TPT plan-1 H4 0.020 -TPT plan-1 C6 0.020 -TPT plan-1 N2 0.020 -TPT plan-1 C10 0.020 -TPT plan-1 C7 0.020 -TPT plan-1 C8 0.020 -TPT plan-1 C9 0.020 -TPT plan-1 H7 0.020 -TPT plan-1 H8 0.020 -TPT plan-1 H9 0.020 -TPT plan-1 C11 0.020 -TPT plan-1 N3 0.020 -TPT plan-1 C15 0.020 -TPT plan-1 C12 0.020 -TPT plan-1 C13 0.020 -TPT plan-1 C14 0.020 -TPT plan-1 H12 0.020 -TPT plan-1 H13 0.020 -TPT plan-1 H14 0.020 -TPT plan-1 H15 0.020 +TPT plan-4 PT1 0.060 +TPT plan-4 N1 0.060 +TPT plan-4 C1 0.060 +TPT plan-4 C5 0.060 +TPT plan-5 PT1 0.060 +TPT plan-5 N2 0.060 +TPT plan-5 C6 0.060 +TPT plan-5 C10 0.060 +TPT plan-6 PT1 0.060 +TPT plan-6 N3 0.060 +TPT plan-6 C11 0.060 +TPT plan-6 C15 0.060 +TPT plan-1 C1 0.020 +TPT plan-1 C2 0.020 +TPT plan-1 C3 0.020 +TPT plan-1 C4 0.020 +TPT plan-1 C5 0.020 +TPT plan-1 C6 0.020 +TPT plan-1 H1 0.020 +TPT plan-1 H2 0.020 +TPT plan-1 H3 0.020 +TPT plan-1 H4 0.020 +TPT plan-1 N1 0.020 +TPT plan-2 C10 0.020 +TPT plan-2 C11 0.020 +TPT plan-2 C5 0.020 +TPT plan-2 C6 0.020 +TPT plan-2 C7 0.020 +TPT plan-2 C8 0.020 +TPT plan-2 C9 0.020 +TPT plan-2 H7 0.020 +TPT plan-2 H8 0.020 +TPT plan-2 H9 0.020 +TPT plan-2 N2 0.020 +TPT plan-3 C10 0.020 +TPT plan-3 C11 0.020 +TPT plan-3 C12 0.020 +TPT plan-3 C13 0.020 +TPT plan-3 C14 0.020 +TPT plan-3 C15 0.020 +TPT plan-3 H12 0.020 +TPT plan-3 H13 0.020 +TPT plan-3 H14 0.020 +TPT plan-3 H15 0.020 +TPT plan-3 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +TPT ring-1 N1 YES +TPT ring-1 C1 YES +TPT ring-1 C2 YES +TPT ring-1 C3 YES +TPT ring-1 C4 YES +TPT ring-1 C5 YES +TPT ring-2 N2 YES +TPT ring-2 C6 YES +TPT ring-2 C7 YES +TPT ring-2 C8 YES +TPT ring-2 C9 YES +TPT ring-2 C10 YES +TPT ring-3 N3 YES +TPT ring-3 C11 YES +TPT ring-3 C12 YES +TPT ring-3 C13 YES +TPT ring-3 C14 YES +TPT ring-3 C15 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +TPT acedrg 311 'dictionary generator' +TPT 'acedrg_database' 12 'data source' +TPT rdkit 2019.09.1 'Chemoinformatics tool' +TPT servalcat 0.4.93 'optimization tool' +TPT metalCoord 0.1.63 'metal coordination analysis' diff --git a/t/TZ6.cif b/t/TZ6.cif new file mode 100644 index 000000000..227c7617f --- /dev/null +++ b/t/TZ6.cif @@ -0,0 +1,371 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +TZ6 TZ6 . NON-POLYMER 43 25 . + +data_comp_TZ6 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +TZ6 RU1 RU1 RU RU 3.00 1.187 1.247 0.201 +TZ6 RU2 RU2 RU RU 3.00 -1.186 1.246 0.201 +TZ6 C11 C11 C CR6 0 -4.489 -2.965 -0.009 +TZ6 C12 C12 C CR16 0 -4.372 -1.724 0.549 +TZ6 C13 C13 C CR16 0 -3.271 -0.953 0.233 +TZ6 F1 F1 F F 0 5.575 -3.722 0.305 +TZ6 F2 F2 F F 0 -5.577 -3.719 0.307 +TZ6 O3 O3 O OC -1 1.136 3.128 -0.821 +TZ6 O1 O1 O OC -1 1.138 1.175 2.337 +TZ6 O2 O2 O OC -1 -1.136 1.170 2.336 +TZ6 O4 O4 O OC -1 -1.134 3.128 -0.819 +TZ6 N1 N1 N N -1 1.214 -0.565 -0.888 +TZ6 N2 N2 N N -1 -1.216 -0.564 -0.890 +TZ6 C2 C2 C CR6 0 2.289 -1.436 -0.643 +TZ6 C3 C3 C CR16 0 3.272 -0.954 0.229 +TZ6 C4 C4 C CR16 0 4.373 -1.725 0.544 +TZ6 C7 C7 C CR16 0 2.453 -2.726 -1.188 +TZ6 C1 C1 C CH2 0 -0.001 -0.713 -1.728 +TZ6 C6 C6 C CR16 0 3.559 -3.487 -0.864 +TZ6 C5 C5 C CR6 0 4.487 -2.967 -0.009 +TZ6 C8 C8 C CR6 0 -2.292 -1.434 -0.645 +TZ6 C10 C10 C CR16 0 -3.565 -3.483 -0.868 +TZ6 C9 C9 C CR16 0 -2.458 -2.722 -1.192 +TZ6 C15 C15 C CH1 0 -0.001 1.856 2.828 +TZ6 C16 C16 C CH1 0 0.001 3.179 -1.663 +TZ6 C14 C14 C CH3 0 0.000 4.356 -2.538 +TZ6 C17 C17 C CH3 0 -0.002 1.962 4.290 +TZ6 H1 H1 H H 0 -5.030 -1.400 1.138 +TZ6 H2 H2 H H 0 -3.179 -0.098 0.610 +TZ6 H7 H7 H H 0 3.182 -0.097 0.604 +TZ6 H8 H8 H H 0 5.034 -1.399 1.130 +TZ6 H9 H9 H H 0 1.807 -3.074 -1.775 +TZ6 H10 H10 H H 0 -0.001 -1.588 -2.166 +TZ6 H11 H11 H H 0 0.000 -0.023 -2.426 +TZ6 H12 H12 H H 0 3.670 -4.348 -1.227 +TZ6 H13 H13 H H 0 -3.678 -4.342 -1.234 +TZ6 H14 H14 H H 0 -1.815 -3.069 -1.783 +TZ6 H3 H3 H H 0 -0.003 2.756 2.459 +TZ6 H4 H4 H H 0 0.000 2.385 -2.226 +TZ6 H5 H5 H H 0 -0.790 4.338 -3.102 +TZ6 H6 H6 H H 0 0.797 4.345 -3.093 +TZ6 H15 H15 H H 0 -0.007 5.161 -1.994 +TZ6 H16 H16 H H 0 0.785 2.452 4.578 +TZ6 H17 H17 H H 0 0.010 1.071 4.677 +TZ6 H18 H18 H H 0 -0.802 2.431 4.578 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +TZ6 C11 C[6a](C[6a]C[6a]H)2(F){1|C<3>,2|H<1>} +TZ6 C12 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +TZ6 C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +TZ6 F1 F(C[6a]C[6a]2) +TZ6 F2 F(C[6a]C[6a]2) +TZ6 O3 O(CCHO) +TZ6 O1 O(CCHO) +TZ6 O2 O(CCHO) +TZ6 O4 O(CCHO) +TZ6 N1 N(C[6a]C[6a]2)(CHHN) +TZ6 N2 N(C[6a]C[6a]2)(CHHN) +TZ6 C2 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +TZ6 C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +TZ6 C4 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +TZ6 C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +TZ6 C1 C(NC[6a])2(H)2 +TZ6 C6 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +TZ6 C5 C[6a](C[6a]C[6a]H)2(F){1|C<3>,2|H<1>} +TZ6 C8 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +TZ6 C10 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +TZ6 C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +TZ6 C15 C(CH3)(H)(O)2 +TZ6 C16 C(CH3)(H)(O)2 +TZ6 C14 C(CHOO)(H)3 +TZ6 C17 C(CHOO)(H)3 +TZ6 H1 H(C[6a]C[6a]2) +TZ6 H2 H(C[6a]C[6a]2) +TZ6 H7 H(C[6a]C[6a]2) +TZ6 H8 H(C[6a]C[6a]2) +TZ6 H9 H(C[6a]C[6a]2) +TZ6 H10 H(CHNN) +TZ6 H11 H(CHNN) +TZ6 H12 H(C[6a]C[6a]2) +TZ6 H13 H(C[6a]C[6a]2) +TZ6 H14 H(C[6a]C[6a]2) +TZ6 H3 H(CCOO) +TZ6 H4 H(CCOO) +TZ6 H5 H(CCHH) +TZ6 H6 H(CCHH) +TZ6 H15 H(CCHH) +TZ6 H16 H(CCHH) +TZ6 H17 H(CCHH) +TZ6 H18 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +TZ6 RU1 O1 SINGLE n 2.14 0.08 2.14 0.08 +TZ6 RU1 O3 SINGLE n 2.14 0.08 2.14 0.08 +TZ6 RU1 N1 SINGLE n 2.1 0.1 2.1 0.1 +TZ6 O4 RU2 SINGLE n 2.14 0.08 2.14 0.08 +TZ6 RU2 O2 SINGLE n 2.14 0.08 2.14 0.08 +TZ6 RU2 N2 SINGLE n 2.1 0.1 2.1 0.1 +TZ6 F1 C5 SINGLE n 1.361 0.0124 1.361 0.0124 +TZ6 C4 C5 SINGLE y 1.366 0.0127 1.366 0.0127 +TZ6 C3 C4 DOUBLE y 1.381 0.0104 1.381 0.0104 +TZ6 C6 C5 DOUBLE y 1.366 0.0127 1.366 0.0127 +TZ6 C2 C3 SINGLE y 1.396 0.0192 1.396 0.0192 +TZ6 C7 C6 SINGLE y 1.381 0.0104 1.381 0.0104 +TZ6 C2 C7 DOUBLE y 1.396 0.0192 1.396 0.0192 +TZ6 N1 C2 SINGLE n 1.383 0.0200 1.383 0.0200 +TZ6 N1 C1 SINGLE n 1.473 0.0185 1.473 0.0185 +TZ6 N2 C1 SINGLE n 1.473 0.0185 1.473 0.0185 +TZ6 N2 C8 SINGLE n 1.383 0.0200 1.383 0.0200 +TZ6 C8 C9 DOUBLE y 1.396 0.0192 1.396 0.0192 +TZ6 C13 C8 SINGLE y 1.396 0.0192 1.396 0.0192 +TZ6 C10 C9 SINGLE y 1.381 0.0104 1.381 0.0104 +TZ6 C12 C13 DOUBLE y 1.381 0.0104 1.381 0.0104 +TZ6 C11 C10 DOUBLE y 1.366 0.0127 1.366 0.0127 +TZ6 C11 C12 SINGLE y 1.366 0.0127 1.366 0.0127 +TZ6 C11 F2 SINGLE n 1.361 0.0124 1.361 0.0124 +TZ6 O1 C15 SINGLE n 1.416 0.0200 1.416 0.0200 +TZ6 O2 C15 SINGLE n 1.416 0.0200 1.416 0.0200 +TZ6 O4 C16 SINGLE n 1.416 0.0200 1.416 0.0200 +TZ6 O3 C16 SINGLE n 1.416 0.0200 1.416 0.0200 +TZ6 C16 C14 SINGLE n 1.467 0.0200 1.467 0.0200 +TZ6 C15 C17 SINGLE n 1.467 0.0200 1.467 0.0200 +TZ6 C12 H1 SINGLE n 1.085 0.0150 0.941 0.0125 +TZ6 C13 H2 SINGLE n 1.085 0.0150 0.940 0.0138 +TZ6 C3 H7 SINGLE n 1.085 0.0150 0.940 0.0138 +TZ6 C4 H8 SINGLE n 1.085 0.0150 0.941 0.0125 +TZ6 C7 H9 SINGLE n 1.085 0.0150 0.940 0.0138 +TZ6 C1 H10 SINGLE n 1.092 0.0100 0.981 0.0173 +TZ6 C1 H11 SINGLE n 1.092 0.0100 0.981 0.0173 +TZ6 C6 H12 SINGLE n 1.085 0.0150 0.941 0.0125 +TZ6 C10 H13 SINGLE n 1.085 0.0150 0.941 0.0125 +TZ6 C9 H14 SINGLE n 1.085 0.0150 0.940 0.0138 +TZ6 C15 H3 SINGLE n 1.092 0.0100 0.973 0.0153 +TZ6 C16 H4 SINGLE n 1.092 0.0100 0.973 0.0153 +TZ6 C14 H5 SINGLE n 1.092 0.0100 0.971 0.0142 +TZ6 C14 H6 SINGLE n 1.092 0.0100 0.971 0.0142 +TZ6 C14 H15 SINGLE n 1.092 0.0100 0.971 0.0142 +TZ6 C17 H16 SINGLE n 1.092 0.0100 0.971 0.0142 +TZ6 C17 H17 SINGLE n 1.092 0.0100 0.971 0.0142 +TZ6 C17 H18 SINGLE n 1.092 0.0100 0.971 0.0142 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +TZ6 RU1 O1 C15 109.47 5.0 +TZ6 RU1 O3 C16 109.47 5.0 +TZ6 RU1 N1 C2 119.0595 5.0 +TZ6 RU1 N1 C1 119.0595 5.0 +TZ6 RU2 O4 C16 109.47 5.0 +TZ6 RU2 O2 C15 109.47 5.0 +TZ6 RU2 N2 C1 119.0595 5.0 +TZ6 RU2 N2 C8 119.0595 5.0 +TZ6 C10 C11 C12 123.007 1.50 +TZ6 C10 C11 F2 118.496 1.50 +TZ6 C12 C11 F2 118.496 1.50 +TZ6 C13 C12 C11 118.715 1.50 +TZ6 C13 C12 H1 120.607 1.50 +TZ6 C11 C12 H1 120.679 1.50 +TZ6 C8 C13 C12 120.225 1.50 +TZ6 C8 C13 H2 119.814 1.50 +TZ6 C12 C13 H2 119.961 1.50 +TZ6 C2 N1 C1 121.881 3.00 +TZ6 C1 N2 C8 121.881 3.00 +TZ6 C3 C2 C7 119.113 1.62 +TZ6 C3 C2 N1 120.443 3.00 +TZ6 C7 C2 N1 120.443 3.00 +TZ6 C4 C3 C2 120.225 1.50 +TZ6 C4 C3 H7 119.961 1.50 +TZ6 C2 C3 H7 119.814 1.50 +TZ6 C5 C4 C3 118.715 1.50 +TZ6 C5 C4 H8 120.679 1.50 +TZ6 C3 C4 H8 120.607 1.50 +TZ6 C6 C7 C2 120.225 1.50 +TZ6 C6 C7 H9 119.961 1.50 +TZ6 C2 C7 H9 119.814 1.50 +TZ6 N1 C1 N2 111.808 3.00 +TZ6 N1 C1 H10 109.454 1.50 +TZ6 N1 C1 H11 109.454 1.50 +TZ6 N2 C1 H10 109.454 1.50 +TZ6 N2 C1 H11 109.454 1.50 +TZ6 H10 C1 H11 108.281 2.24 +TZ6 C5 C6 C7 118.715 1.50 +TZ6 C5 C6 H12 120.679 1.50 +TZ6 C7 C6 H12 120.607 1.50 +TZ6 F1 C5 C4 118.496 1.50 +TZ6 F1 C5 C6 118.496 1.50 +TZ6 C4 C5 C6 123.007 1.50 +TZ6 N2 C8 C9 120.443 3.00 +TZ6 N2 C8 C13 120.443 3.00 +TZ6 C9 C8 C13 119.113 1.62 +TZ6 C9 C10 C11 118.715 1.50 +TZ6 C9 C10 H13 120.607 1.50 +TZ6 C11 C10 H13 120.679 1.50 +TZ6 C8 C9 C10 120.225 1.50 +TZ6 C8 C9 H14 119.814 1.50 +TZ6 C10 C9 H14 119.961 1.50 +TZ6 O1 C15 O2 107.236 3.00 +TZ6 O1 C15 C17 113.213 3.00 +TZ6 O1 C15 H3 109.287 3.00 +TZ6 O2 C15 C17 113.213 3.00 +TZ6 O2 C15 H3 109.287 3.00 +TZ6 C17 C15 H3 109.125 3.00 +TZ6 O4 C16 O3 107.236 3.00 +TZ6 O4 C16 C14 113.213 3.00 +TZ6 O4 C16 H4 109.287 3.00 +TZ6 O3 C16 C14 113.213 3.00 +TZ6 O3 C16 H4 109.287 3.00 +TZ6 C14 C16 H4 109.125 3.00 +TZ6 C16 C14 H5 109.125 3.00 +TZ6 C16 C14 H6 109.125 3.00 +TZ6 C16 C14 H15 109.125 3.00 +TZ6 H5 C14 H6 109.512 1.50 +TZ6 H5 C14 H15 109.512 1.50 +TZ6 H6 C14 H15 109.512 1.50 +TZ6 C15 C17 H16 109.125 3.00 +TZ6 C15 C17 H17 109.125 3.00 +TZ6 C15 C17 H18 109.125 3.00 +TZ6 H16 C17 H17 109.512 1.50 +TZ6 H16 C17 H18 109.512 1.50 +TZ6 H17 C17 H18 109.512 1.50 +TZ6 O1 RU1 N1 120.0 5.0 +TZ6 O1 RU1 O3 120.0 5.0 +TZ6 N1 RU1 O3 120.0 5.0 +TZ6 N2 RU2 O2 120.0 5.0 +TZ6 N2 RU2 O4 120.0 5.0 +TZ6 O2 RU2 O4 120.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +TZ6 const_0 F2 C11 C12 C13 180.000 0.0 1 +TZ6 const_1 C9 C10 C11 F2 180.000 0.0 1 +TZ6 sp2_sp3_1 C8 N2 C1 N1 120.000 20.0 6 +TZ6 sp2_sp2_1 C9 C8 N2 C1 180.000 5.0 2 +TZ6 const_2 N1 C2 C3 C4 180.000 0.0 1 +TZ6 const_3 N1 C2 C7 C6 180.000 0.0 1 +TZ6 const_4 C2 C3 C4 C5 0.000 0.0 1 +TZ6 const_5 C3 C4 C5 F1 180.000 0.0 1 +TZ6 const_6 C5 C6 C7 C2 0.000 0.0 1 +TZ6 const_7 F1 C5 C6 C7 180.000 0.0 1 +TZ6 const_8 N2 C8 C9 C10 180.000 0.0 1 +TZ6 const_9 C11 C10 C9 C8 0.000 0.0 1 +TZ6 const_10 C11 C12 C13 C8 0.000 0.0 1 +TZ6 sp3_sp3_1 O1 C15 C17 H16 60.000 10.0 3 +TZ6 sp3_sp3_2 H5 C14 C16 O4 -60.000 10.0 3 +TZ6 const_11 C12 C13 C8 N2 180.000 0.0 1 +TZ6 sp2_sp2_2 C3 C2 N1 C1 180.000 5.0 2 +TZ6 sp2_sp3_2 C2 N1 C1 N2 120.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +TZ6 chir_1 C15 O1 O2 C17 both +TZ6 chir_2 C16 O4 O3 C14 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +TZ6 plan-3 RU1 0.060 +TZ6 plan-3 N1 0.060 +TZ6 plan-3 C2 0.060 +TZ6 plan-3 C1 0.060 +TZ6 plan-4 RU2 0.060 +TZ6 plan-4 N2 0.060 +TZ6 plan-4 C1 0.060 +TZ6 plan-4 C8 0.060 +TZ6 plan-1 C10 0.020 +TZ6 plan-1 C11 0.020 +TZ6 plan-1 C12 0.020 +TZ6 plan-1 C13 0.020 +TZ6 plan-1 C8 0.020 +TZ6 plan-1 C9 0.020 +TZ6 plan-1 F2 0.020 +TZ6 plan-1 H1 0.020 +TZ6 plan-1 H13 0.020 +TZ6 plan-1 H14 0.020 +TZ6 plan-1 H2 0.020 +TZ6 plan-1 N2 0.020 +TZ6 plan-2 C2 0.020 +TZ6 plan-2 C3 0.020 +TZ6 plan-2 C4 0.020 +TZ6 plan-2 C5 0.020 +TZ6 plan-2 C6 0.020 +TZ6 plan-2 C7 0.020 +TZ6 plan-2 F1 0.020 +TZ6 plan-2 H12 0.020 +TZ6 plan-2 H7 0.020 +TZ6 plan-2 H8 0.020 +TZ6 plan-2 H9 0.020 +TZ6 plan-2 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +TZ6 ring-1 C11 YES +TZ6 ring-1 C12 YES +TZ6 ring-1 C13 YES +TZ6 ring-1 C8 YES +TZ6 ring-1 C10 YES +TZ6 ring-1 C9 YES +TZ6 ring-2 C2 YES +TZ6 ring-2 C3 YES +TZ6 ring-2 C4 YES +TZ6 ring-2 C7 YES +TZ6 ring-2 C6 YES +TZ6 ring-2 C5 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +TZ6 acedrg 311 'dictionary generator' +TZ6 'acedrg_database' 12 'data source' +TZ6 rdkit 2019.09.1 'Chemoinformatics tool' +TZ6 servalcat 0.4.93 'optimization tool' +TZ6 metalCoord 0.1.63 'metal coordination analysis' diff --git a/u/U0J.cif b/u/U0J.cif new file mode 100644 index 000000000..5476ae757 --- /dev/null +++ b/u/U0J.cif @@ -0,0 +1,370 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +U0J U0J {(2R)-1-[(anthracen-9-yl)methyl]-3-methyl-2,3-dihydro-1H-imidazol-2-yl}(dichloro)ruthenium NON-POLYMER 39 23 . + +data_comp_U0J +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +U0J RU39 RU39 RU RU 4.00 10.779 -36.158 -13.490 +U0J C01 C01 C CR15 0 14.804 -35.798 -15.204 +U0J C03 C03 C CR15 0 15.063 -36.856 -14.420 +U0J C05 C05 C CH3 0 12.823 -34.321 -15.663 +U0J C09 C09 C CH2 0 13.764 -38.237 -12.753 +U0J C12 C12 C CR6 0 14.960 -39.171 -12.603 +U0J C13 C13 C CR66 0 15.182 -40.204 -13.584 +U0J C14 C14 C CR16 0 14.350 -40.442 -14.729 +U0J C16 C16 C CR16 0 14.615 -41.439 -15.623 +U0J C18 C18 C CR16 0 15.721 -42.275 -15.453 +U0J C20 C20 C CR16 0 16.547 -42.105 -14.393 +U0J C22 C22 C CR66 0 16.315 -41.077 -13.431 +U0J C23 C23 C CR16 0 17.171 -40.919 -12.355 +U0J C25 C25 C CR66 0 16.992 -39.936 -11.397 +U0J C26 C26 C CR16 0 17.909 -39.817 -10.311 +U0J C28 C28 C CR16 0 17.756 -38.863 -9.362 +U0J C30 C30 C CR16 0 16.684 -37.971 -9.432 +U0J C32 C32 C CR16 0 15.779 -38.045 -10.450 +U0J C34 C34 C CR66 0 15.877 -39.028 -11.493 +U0J N35 N35 N NH0 0 13.529 -35.426 -15.013 +U0J N36 N36 N NH0 0 13.931 -37.147 -13.733 +U0J CL37 CL37 CL CL -1 10.895 -36.803 -11.194 +U0J CL38 CL38 CL CL -1 10.890 -33.928 -12.644 +U0J C43 C43 C CSP -2 12.966 -36.255 -14.097 +U0J H1 H1 H H 0 15.411 -35.379 -15.794 +U0J H2 H2 H H 0 15.888 -37.310 -14.363 +U0J H3 H3 H H 0 11.878 -34.530 -15.723 +U0J H4 H4 H H 0 13.179 -34.188 -16.555 +U0J H5 H5 H H 0 12.941 -33.511 -15.146 +U0J H6 H6 H H 0 13.542 -37.835 -11.892 +U0J H7 H7 H H 0 12.976 -38.759 -13.013 +U0J H8 H8 H H 0 13.598 -39.900 -14.880 +U0J H9 H9 H H 0 14.044 -41.564 -16.365 +U0J H10 H10 H H 0 15.893 -42.961 -16.079 +U0J H11 H11 H H 0 17.292 -42.675 -14.287 +U0J H12 H12 H H 0 17.912 -41.502 -12.274 +U0J H13 H13 H H 0 18.637 -40.415 -10.256 +U0J H14 H14 H H 0 18.375 -38.802 -8.652 +U0J H15 H15 H H 0 16.585 -37.309 -8.766 +U0J H16 H16 H H 0 15.076 -37.424 -10.459 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +U0J C01 C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<4>} +U0J C03 C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<4>} +U0J C05 C(N[5]C[5]2)(H)3 +U0J C09 C(C[6a]C[6a,6a]2)(N[5]C[5]2)(H)2 +U0J C12 C[6a](C[6a,6a]C[6a,6a]C[6a])2(CN[5]HH){2|H<1>,5|C<3>} +U0J C13 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]C)(C[6a]C[6a]H){3|C<3>,3|H<1>} +U0J C14 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +U0J C16 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +U0J C18 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +U0J C20 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +U0J C22 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]H)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>} +U0J C23 C[6a](C[6a,6a]C[6a,6a]C[6a])2(H){2|H<1>,5|C<3>} +U0J C25 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]H)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>} +U0J C26 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +U0J C28 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +U0J C30 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +U0J C32 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +U0J C34 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]C)(C[6a]C[6a]H){3|C<3>,3|H<1>} +U0J N35 N[5](C[5]C[5]H)(C[5]N[5])(CH3){1|C<4>,1|H<1>} +U0J N36 N[5](C[5]C[5]H)(CC[6a]HH)(C[5]N[5]){1|C<4>,1|H<1>} +U0J CL37 Cl +U0J CL38 Cl +U0J C43 C[5](N[5]C[5]C)2{2|H<1>} +U0J H1 H(C[5]C[5]N[5]) +U0J H2 H(C[5]C[5]N[5]) +U0J H3 H(CN[5]HH) +U0J H4 H(CN[5]HH) +U0J H5 H(CN[5]HH) +U0J H6 H(CC[6a]N[5]H) +U0J H7 H(CC[6a]N[5]H) +U0J H8 H(C[6a]C[6a,6a]C[6a]) +U0J H9 H(C[6a]C[6a]2) +U0J H10 H(C[6a]C[6a]2) +U0J H11 H(C[6a]C[6a,6a]C[6a]) +U0J H12 H(C[6a]C[6a,6a]2) +U0J H13 H(C[6a]C[6a,6a]C[6a]) +U0J H14 H(C[6a]C[6a]2) +U0J H15 H(C[6a]C[6a]2) +U0J H16 H(C[6a]C[6a,6a]C[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +U0J RU39 C43 SINGLE n 1.92 0.14 1.92 0.14 +U0J RU39 CL37 SINGLE n 2.38 0.05 2.38 0.05 +U0J RU39 CL38 SINGLE n 2.38 0.05 2.38 0.05 +U0J C01 C03 DOUBLE y 1.339 0.0146 1.339 0.0146 +U0J C01 N35 SINGLE y 1.343 0.0143 1.343 0.0143 +U0J C03 N36 SINGLE y 1.346 0.0150 1.346 0.0150 +U0J C05 N35 SINGLE n 1.463 0.0100 1.463 0.0100 +U0J C09 C12 SINGLE n 1.512 0.0114 1.512 0.0114 +U0J C09 N36 SINGLE n 1.471 0.0100 1.471 0.0100 +U0J C12 C13 SINGLE y 1.412 0.0168 1.412 0.0168 +U0J C12 C34 DOUBLE y 1.412 0.0168 1.412 0.0168 +U0J C13 C14 DOUBLE y 1.429 0.0100 1.429 0.0100 +U0J C13 C22 SINGLE y 1.436 0.0126 1.436 0.0126 +U0J C14 C16 SINGLE y 1.364 0.0106 1.364 0.0106 +U0J C16 C18 DOUBLE y 1.402 0.0144 1.402 0.0144 +U0J C18 C20 SINGLE y 1.359 0.0134 1.359 0.0134 +U0J C20 C22 DOUBLE y 1.427 0.0106 1.427 0.0106 +U0J C22 C23 SINGLE y 1.387 0.0100 1.387 0.0100 +U0J C23 C25 DOUBLE y 1.387 0.0100 1.387 0.0100 +U0J C25 C26 SINGLE y 1.427 0.0106 1.427 0.0106 +U0J C25 C34 SINGLE y 1.436 0.0126 1.436 0.0126 +U0J C26 C28 DOUBLE y 1.359 0.0134 1.359 0.0134 +U0J C28 C30 SINGLE y 1.402 0.0144 1.402 0.0144 +U0J C30 C32 DOUBLE y 1.364 0.0106 1.364 0.0106 +U0J C32 C34 SINGLE y 1.429 0.0100 1.429 0.0100 +U0J N35 C43 SINGLE y 1.362 0.0200 1.362 0.0200 +U0J N36 C43 SINGLE y 1.362 0.0200 1.362 0.0200 +U0J C01 H1 SINGLE n 1.085 0.0150 0.944 0.0137 +U0J C03 H2 SINGLE n 1.085 0.0150 0.944 0.0137 +U0J C05 H3 SINGLE n 1.092 0.0100 0.969 0.0154 +U0J C05 H4 SINGLE n 1.092 0.0100 0.969 0.0154 +U0J C05 H5 SINGLE n 1.092 0.0100 0.969 0.0154 +U0J C09 H6 SINGLE n 1.092 0.0100 0.981 0.0150 +U0J C09 H7 SINGLE n 1.092 0.0100 0.981 0.0150 +U0J C14 H8 SINGLE n 1.085 0.0150 0.943 0.0168 +U0J C16 H9 SINGLE n 1.085 0.0150 0.944 0.0200 +U0J C18 H10 SINGLE n 1.085 0.0150 0.944 0.0200 +U0J C20 H11 SINGLE n 1.085 0.0150 0.944 0.0200 +U0J C23 H12 SINGLE n 1.085 0.0150 0.946 0.0200 +U0J C26 H13 SINGLE n 1.085 0.0150 0.944 0.0200 +U0J C28 H14 SINGLE n 1.085 0.0150 0.944 0.0200 +U0J C30 H15 SINGLE n 1.085 0.0150 0.944 0.0200 +U0J C32 H16 SINGLE n 1.085 0.0150 0.943 0.0168 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +U0J RU39 C43 N35 125.7550 5.0 +U0J RU39 C43 N36 125.7550 5.0 +U0J C03 C01 N35 107.634 1.50 +U0J C03 C01 H1 126.473 1.50 +U0J N35 C01 H1 125.893 2.56 +U0J C01 C03 N36 106.896 1.50 +U0J C01 C03 H2 126.479 1.50 +U0J N36 C03 H2 126.625 1.50 +U0J N35 C05 H3 109.806 3.00 +U0J N35 C05 H4 109.806 3.00 +U0J N35 C05 H5 109.806 3.00 +U0J H3 C05 H4 109.447 1.93 +U0J H3 C05 H5 109.447 1.93 +U0J H4 C05 H5 109.447 1.93 +U0J C12 C09 N36 112.078 2.17 +U0J C12 C09 H6 109.698 1.50 +U0J C12 C09 H7 109.698 1.50 +U0J N36 C09 H6 108.922 1.50 +U0J N36 C09 H7 108.922 1.50 +U0J H6 C09 H7 107.651 1.50 +U0J C09 C12 C13 119.815 1.50 +U0J C09 C12 C34 119.815 1.50 +U0J C13 C12 C34 120.371 1.50 +U0J C12 C13 C14 123.002 1.88 +U0J C12 C13 C22 119.442 1.52 +U0J C14 C13 C22 117.556 1.50 +U0J C13 C14 C16 121.446 1.50 +U0J C13 C14 H8 119.100 1.50 +U0J C16 C14 H8 119.455 1.50 +U0J C14 C16 C18 120.398 1.50 +U0J C14 C16 H9 119.816 1.50 +U0J C18 C16 H9 119.786 1.50 +U0J C16 C18 C20 120.398 1.50 +U0J C16 C18 H10 119.786 1.50 +U0J C20 C18 H10 119.816 1.50 +U0J C18 C20 C22 121.184 1.50 +U0J C18 C20 H11 119.593 1.50 +U0J C22 C20 H11 119.223 1.50 +U0J C13 C22 C20 119.018 1.50 +U0J C13 C22 C23 119.411 1.50 +U0J C20 C22 C23 121.571 1.50 +U0J C22 C23 C25 121.923 1.50 +U0J C22 C23 H12 119.039 1.50 +U0J C25 C23 H12 119.039 1.50 +U0J C23 C25 C26 121.571 1.50 +U0J C23 C25 C34 119.411 1.50 +U0J C26 C25 C34 119.018 1.50 +U0J C25 C26 C28 121.184 1.50 +U0J C25 C26 H13 119.223 1.50 +U0J C28 C26 H13 119.593 1.50 +U0J C26 C28 C30 120.398 1.50 +U0J C26 C28 H14 119.816 1.50 +U0J C30 C28 H14 119.786 1.50 +U0J C28 C30 C32 120.398 1.50 +U0J C28 C30 H15 119.786 1.50 +U0J C32 C30 H15 119.816 1.50 +U0J C30 C32 C34 121.446 1.50 +U0J C30 C32 H16 119.455 1.50 +U0J C34 C32 H16 119.100 1.50 +U0J C12 C34 C25 119.442 1.52 +U0J C12 C34 C32 123.002 1.88 +U0J C25 C34 C32 117.556 1.50 +U0J C01 N35 C05 127.649 1.61 +U0J C01 N35 C43 108.490 3.00 +U0J C05 N35 C43 123.861 3.00 +U0J C03 N36 C09 124.542 1.50 +U0J C03 N36 C43 108.490 3.00 +U0J C09 N36 C43 126.968 3.00 +U0J N35 C43 N36 108.490 3.00 +U0J CL37 RU39 CL38 90.0 5.0 +U0J CL37 RU39 C43 90.0 5.0 +U0J CL38 RU39 C43 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +U0J const_0 N35 C01 C03 N36 0.000 0.0 1 +U0J const_1 C03 C01 N35 C05 180.000 0.0 1 +U0J const_2 C13 C22 C23 C25 0.000 0.0 1 +U0J const_3 C22 C23 C25 C26 180.000 0.0 1 +U0J const_4 C23 C25 C26 C28 180.000 0.0 1 +U0J const_5 C23 C25 C34 C12 0.000 0.0 1 +U0J const_6 C25 C26 C28 C30 0.000 0.0 1 +U0J const_7 C26 C28 C30 C32 0.000 0.0 1 +U0J const_8 C28 C30 C32 C34 0.000 0.0 1 +U0J const_9 C30 C32 C34 C12 180.000 0.0 1 +U0J const_10 N36 C43 N35 C05 180.000 0.0 1 +U0J const_11 N35 C43 N36 C09 180.000 0.0 1 +U0J const_12 C01 C03 N36 C09 180.000 0.0 1 +U0J sp2_sp3_1 C01 N35 C05 H3 150.000 20.0 6 +U0J sp2_sp3_2 C03 N36 C09 C12 -90.000 20.0 6 +U0J sp2_sp3_3 C13 C12 C09 N36 -90.000 20.0 6 +U0J const_13 C09 C12 C34 C25 180.000 0.0 1 +U0J const_14 C09 C12 C13 C14 0.000 0.0 1 +U0J const_15 C12 C13 C22 C20 180.000 0.0 1 +U0J const_16 C12 C13 C14 C16 180.000 0.0 1 +U0J const_17 C13 C14 C16 C18 0.000 0.0 1 +U0J const_18 C14 C16 C18 C20 0.000 0.0 1 +U0J const_19 C16 C18 C20 C22 0.000 0.0 1 +U0J const_20 C18 C20 C22 C13 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +U0J plan-5 RU39 0.060 +U0J plan-5 C43 0.060 +U0J plan-5 N35 0.060 +U0J plan-5 N36 0.060 +U0J plan-1 C01 0.020 +U0J plan-1 C03 0.020 +U0J plan-1 C05 0.020 +U0J plan-1 C09 0.020 +U0J plan-1 C43 0.020 +U0J plan-1 H1 0.020 +U0J plan-1 H2 0.020 +U0J plan-1 N35 0.020 +U0J plan-1 N36 0.020 +U0J plan-2 C09 0.020 +U0J plan-2 C12 0.020 +U0J plan-2 C13 0.020 +U0J plan-2 C14 0.020 +U0J plan-2 C20 0.020 +U0J plan-2 C22 0.020 +U0J plan-2 C23 0.020 +U0J plan-2 C25 0.020 +U0J plan-2 C26 0.020 +U0J plan-2 C32 0.020 +U0J plan-2 C34 0.020 +U0J plan-2 H12 0.020 +U0J plan-3 C12 0.020 +U0J plan-3 C13 0.020 +U0J plan-3 C14 0.020 +U0J plan-3 C16 0.020 +U0J plan-3 C18 0.020 +U0J plan-3 C20 0.020 +U0J plan-3 C22 0.020 +U0J plan-3 C23 0.020 +U0J plan-3 H10 0.020 +U0J plan-3 H11 0.020 +U0J plan-3 H8 0.020 +U0J plan-3 H9 0.020 +U0J plan-4 C12 0.020 +U0J plan-4 C23 0.020 +U0J plan-4 C25 0.020 +U0J plan-4 C26 0.020 +U0J plan-4 C28 0.020 +U0J plan-4 C30 0.020 +U0J plan-4 C32 0.020 +U0J plan-4 C34 0.020 +U0J plan-4 H13 0.020 +U0J plan-4 H14 0.020 +U0J plan-4 H15 0.020 +U0J plan-4 H16 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +U0J ring-1 C01 NO +U0J ring-1 C03 NO +U0J ring-1 N35 NO +U0J ring-1 N36 NO +U0J ring-1 C43 NO +U0J ring-2 C12 YES +U0J ring-2 C13 YES +U0J ring-2 C22 YES +U0J ring-2 C23 YES +U0J ring-2 C25 YES +U0J ring-2 C34 YES +U0J ring-3 C13 YES +U0J ring-3 C14 YES +U0J ring-3 C16 YES +U0J ring-3 C18 YES +U0J ring-3 C20 YES +U0J ring-3 C22 YES +U0J ring-4 C25 YES +U0J ring-4 C26 YES +U0J ring-4 C28 YES +U0J ring-4 C30 YES +U0J ring-4 C32 YES +U0J ring-4 C34 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +U0J acedrg 311 'dictionary generator' +U0J 'acedrg_database' 12 'data source' +U0J rdkit 2019.09.1 'Chemoinformatics tool' +U0J servalcat 0.4.93 'optimization tool' +U0J metalCoord 0.1.63 'metal coordination analysis' diff --git a/u/U5J.cif b/u/U5J.cif new file mode 100644 index 000000000..583ab6457 --- /dev/null +++ b/u/U5J.cif @@ -0,0 +1,307 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +U5J U5J "[(2R)-3-{[2-(carboxymethoxy)benzene-1-carbonyl]amino}-2-methoxypropyl](hydroxy)mercury" NON-POLYMER 36 20 . + +data_comp_U5J +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +U5J HG2 HG2 HG HG 2.00 6.594 36.015 74.178 +U5J C13 C13 C CR16 0 10.410 41.719 71.955 +U5J C15 C15 C CR16 0 8.408 40.782 71.063 +U5J C03 C03 C CH2 -1 5.745 36.564 75.999 +U5J C04 C04 C CH1 0 6.425 37.740 76.673 +U5J C06 C06 C CH3 0 5.139 39.719 77.510 +U5J C07 C07 C CH2 0 7.874 37.959 76.212 +U5J C09 C09 C C 0 9.123 39.377 74.616 +U5J C11 C11 C CR6 0 9.170 40.110 73.300 +U5J C12 C12 C CR16 0 10.249 40.987 73.104 +U5J C14 C14 C CR16 0 9.490 41.617 70.938 +U5J C16 C16 C CR6 0 8.224 40.023 72.249 +U5J C18 C18 C CH2 0 6.094 38.825 71.586 +U5J C19 C19 C C 0 4.986 38.072 72.303 +U5J N08 N08 N NH1 0 8.024 38.672 74.943 +U5J O01 O01 O O -1 7.466 35.459 72.373 +U5J O05 O05 O O2 0 5.668 38.946 76.434 +U5J O10 O10 O O 0 10.089 39.450 75.388 +U5J O17 O17 O O 0 7.168 39.153 72.464 +U5J O20 O20 O O 0 4.650 36.958 71.841 +U5J O21 O21 O OC -1 4.486 38.621 73.309 +U5J H1 H1 H H 0 11.153 42.293 71.864 +U5J H2 H2 H H 0 7.786 40.724 70.360 +U5J H3 H3 H H 0 5.896 35.793 76.523 +U5J H17 H17 H H 0 4.816 36.721 75.915 +U5J H4 H4 H H 0 6.446 37.564 77.648 +U5J H5 H5 H H 0 4.682 40.494 77.153 +U5J H6 H6 H H 0 5.859 40.014 78.087 +U5J H7 H7 H H 0 4.509 39.186 78.017 +U5J H8 H8 H H 0 8.341 38.466 76.918 +U5J H9 H9 H H 0 8.323 37.084 76.134 +U5J H10 H10 H H 0 10.892 41.075 73.784 +U5J H11 H11 H H 0 9.601 42.121 70.148 +U5J H12 H12 H H 0 5.723 39.644 71.204 +U5J H13 H13 H H 0 6.434 38.277 70.852 +U5J H14 H14 H H 0 7.373 38.631 74.373 +U5J H15 H15 H H 0 6.877 35.060 71.878 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +U5J C13 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +U5J C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +U5J C03 C(CCHO)(H)2 +U5J C04 C(CHHN)(CHH)(OC)(H) +U5J C06 C(OC)(H)3 +U5J C07 C(CCHO)(NCH)(H)2 +U5J C09 C(C[6a]C[6a]2)(NCH)(O) +U5J C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CNO){1|C<3>,2|H<1>} +U5J C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +U5J C14 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +U5J C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,2|H<1>} +U5J C18 C(OC[6a])(COO)(H)2 +U5J C19 C(CHHO)(O)2 +U5J N08 N(CC[6a]O)(CCHH)(H) +U5J O01 O(H) +U5J O05 O(CCCH)(CH3) +U5J O10 O(CC[6a]N) +U5J O17 O(C[6a]C[6a]2)(CCHH) +U5J O20 O(CCO) +U5J O21 O(CCO) +U5J H1 H(C[6a]C[6a]2) +U5J H2 H(C[6a]C[6a]2) +U5J H3 H(CCH) +U5J H17 H(CCH) +U5J H4 H(CCCO) +U5J H5 H(CHHO) +U5J H6 H(CHHO) +U5J H7 H(CHHO) +U5J H8 H(CCHN) +U5J H9 H(CCHN) +U5J H10 H(C[6a]C[6a]2) +U5J H11 H(C[6a]C[6a]2) +U5J H12 H(CCHO) +U5J H13 H(CCHO) +U5J H14 H(NCC) +U5J H15 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +U5J C03 HG2 SINGLE n 2.06 0.08 2.06 0.08 +U5J HG2 O01 SINGLE n 2.08 0.02 2.08 0.02 +U5J C15 C14 SINGLE y 1.376 0.0119 1.376 0.0119 +U5J C13 C14 DOUBLE y 1.383 0.0129 1.383 0.0129 +U5J C15 C16 DOUBLE y 1.394 0.0200 1.394 0.0200 +U5J C18 C19 SINGLE n 1.519 0.0100 1.519 0.0100 +U5J C18 O17 SINGLE n 1.419 0.0106 1.419 0.0106 +U5J C19 O20 DOUBLE n 1.251 0.0143 1.251 0.0143 +U5J C19 O21 SINGLE n 1.251 0.0143 1.251 0.0143 +U5J C13 C12 SINGLE y 1.374 0.0124 1.374 0.0124 +U5J C16 O17 SINGLE n 1.378 0.0100 1.378 0.0100 +U5J C11 C16 SINGLE y 1.409 0.0100 1.409 0.0100 +U5J C11 C12 DOUBLE y 1.398 0.0100 1.398 0.0100 +U5J C09 C11 SINGLE n 1.494 0.0104 1.494 0.0104 +U5J C09 O10 DOUBLE n 1.230 0.0143 1.230 0.0143 +U5J C09 N08 SINGLE n 1.337 0.0100 1.337 0.0100 +U5J C07 N08 SINGLE n 1.455 0.0100 1.455 0.0100 +U5J C03 C04 SINGLE n 1.506 0.0200 1.506 0.0200 +U5J C04 C07 SINGLE n 1.527 0.0138 1.527 0.0138 +U5J C04 O05 SINGLE n 1.427 0.0170 1.427 0.0170 +U5J C06 O05 SINGLE n 1.422 0.0100 1.422 0.0100 +U5J C13 H1 SINGLE n 1.085 0.0150 0.943 0.0175 +U5J C15 H2 SINGLE n 1.085 0.0150 0.941 0.0175 +U5J C03 H3 SINGLE n 1.092 0.0100 0.945 0.0129 +U5J C03 H17 SINGLE n 1.092 0.0100 0.945 0.0129 +U5J C04 H4 SINGLE n 1.092 0.0100 0.988 0.0198 +U5J C06 H5 SINGLE n 1.092 0.0100 0.968 0.0164 +U5J C06 H6 SINGLE n 1.092 0.0100 0.968 0.0164 +U5J C06 H7 SINGLE n 1.092 0.0100 0.968 0.0164 +U5J C07 H8 SINGLE n 1.092 0.0100 0.986 0.0113 +U5J C07 H9 SINGLE n 1.092 0.0100 0.986 0.0113 +U5J C12 H10 SINGLE n 1.085 0.0150 0.942 0.0169 +U5J C14 H11 SINGLE n 1.085 0.0150 0.944 0.0200 +U5J C18 H12 SINGLE n 1.092 0.0100 0.977 0.0130 +U5J C18 H13 SINGLE n 1.092 0.0100 0.977 0.0130 +U5J N08 H14 SINGLE n 1.013 0.0120 0.868 0.0200 +U5J O01 H15 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +U5J HG2 C03 C04 109.47 5.0 +U5J HG2 C03 H3 109.47 5.0 +U5J HG2 C03 H17 109.47 5.0 +U5J HG2 O01 H15 109.47 5.0 +U5J C14 C13 C12 120.330 1.50 +U5J C14 C13 H1 119.890 1.50 +U5J C12 C13 H1 119.780 1.50 +U5J C14 C15 C16 119.782 1.50 +U5J C14 C15 H2 120.175 1.50 +U5J C16 C15 H2 120.043 1.50 +U5J C04 C03 H3 109.471 3.00 +U5J C04 C03 H17 109.471 3.00 +U5J H3 C03 H17 109.471 3.00 +U5J C03 C04 C07 111.339 3.00 +U5J C03 C04 O05 110.111 3.00 +U5J C03 C04 H4 109.211 1.50 +U5J C07 C04 O05 108.764 3.00 +U5J C07 C04 H4 108.678 1.50 +U5J O05 C04 H4 108.709 1.89 +U5J O05 C06 H5 109.428 1.50 +U5J O05 C06 H6 109.428 1.50 +U5J O05 C06 H7 109.428 1.50 +U5J H5 C06 H6 109.526 2.98 +U5J H5 C06 H7 109.526 2.98 +U5J H6 C06 H7 109.526 2.98 +U5J N08 C07 C04 111.258 3.00 +U5J N08 C07 H8 109.076 1.50 +U5J N08 C07 H9 109.076 1.50 +U5J C04 C07 H8 109.076 1.50 +U5J C04 C07 H9 109.076 1.50 +U5J H8 C07 H9 108.043 1.50 +U5J C11 C09 O10 120.021 1.50 +U5J C11 C09 N08 118.037 1.57 +U5J O10 C09 N08 121.942 1.50 +U5J C16 C11 C12 116.970 1.50 +U5J C16 C11 C09 124.845 2.56 +U5J C12 C11 C09 118.185 3.00 +U5J C13 C12 C11 121.873 1.50 +U5J C13 C12 H10 119.359 1.50 +U5J C11 C12 H10 118.768 1.50 +U5J C15 C14 C13 120.787 1.50 +U5J C15 C14 H11 119.411 1.50 +U5J C13 C14 H11 119.801 1.50 +U5J C15 C16 O17 122.817 2.58 +U5J C15 C16 C11 120.257 1.50 +U5J O17 C16 C11 116.926 1.50 +U5J C19 C18 O17 111.537 3.00 +U5J C19 C18 H12 109.297 1.50 +U5J C19 C18 H13 109.297 1.50 +U5J O17 C18 H12 109.522 1.50 +U5J O17 C18 H13 109.522 1.50 +U5J H12 C18 H13 108.091 1.50 +U5J C18 C19 O20 117.214 3.00 +U5J C18 C19 O21 117.214 3.00 +U5J O20 C19 O21 125.571 1.50 +U5J C09 N08 C07 122.014 1.50 +U5J C09 N08 H14 119.344 3.00 +U5J C07 N08 H14 118.642 1.50 +U5J C04 O05 C06 113.433 3.00 +U5J C18 O17 C16 116.956 3.00 +U5J C03 HG2 O01 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +U5J const_0 C11 C12 C13 C14 0.000 0.0 1 +U5J const_1 C12 C13 C14 C15 0.000 0.0 1 +U5J sp2_sp2_1 C15 C16 O17 C18 180.000 5.0 2 +U5J sp2_sp3_1 O20 C19 C18 O17 120.000 20.0 6 +U5J sp2_sp3_2 C19 C18 O17 C16 180.000 20.0 3 +U5J const_2 C14 C15 C16 O17 180.000 0.0 1 +U5J const_3 C13 C14 C15 C16 0.000 0.0 1 +U5J sp3_sp3_1 H3 C03 C04 C07 180.000 10.0 3 +U5J sp3_sp3_2 C03 C04 O05 C06 180.000 10.0 3 +U5J sp3_sp3_3 C03 C04 C07 N08 180.000 10.0 3 +U5J sp3_sp3_4 H5 C06 O05 C04 180.000 10.0 3 +U5J sp2_sp3_3 C09 N08 C07 C04 120.000 20.0 6 +U5J sp2_sp2_2 O10 C09 N08 C07 0.000 5.0 2 +U5J sp2_sp2_3 O10 C09 C11 C16 0.000 5.0 2 +U5J const_4 C09 C11 C16 O17 0.000 0.0 1 +U5J const_5 C09 C11 C12 C13 180.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +U5J chir_1 C04 O05 C07 C03 positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +U5J plan-1 C09 0.020 +U5J plan-1 C11 0.020 +U5J plan-1 C12 0.020 +U5J plan-1 C13 0.020 +U5J plan-1 C14 0.020 +U5J plan-1 C15 0.020 +U5J plan-1 C16 0.020 +U5J plan-1 H1 0.020 +U5J plan-1 H10 0.020 +U5J plan-1 H11 0.020 +U5J plan-1 H2 0.020 +U5J plan-1 O17 0.020 +U5J plan-2 C09 0.020 +U5J plan-2 C11 0.020 +U5J plan-2 N08 0.020 +U5J plan-2 O10 0.020 +U5J plan-3 C18 0.020 +U5J plan-3 C19 0.020 +U5J plan-3 O20 0.020 +U5J plan-3 O21 0.020 +U5J plan-4 C07 0.020 +U5J plan-4 C09 0.020 +U5J plan-4 H14 0.020 +U5J plan-4 N08 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +U5J ring-1 C13 YES +U5J ring-1 C15 YES +U5J ring-1 C11 YES +U5J ring-1 C12 YES +U5J ring-1 C14 YES +U5J ring-1 C16 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +U5J acedrg 311 'dictionary generator' +U5J 'acedrg_database' 12 'data source' +U5J rdkit 2019.09.1 'Chemoinformatics tool' +U5J servalcat 0.4.93 'optimization tool' +U5J metalCoord 0.1.63 'metal coordination analysis' diff --git a/u/U5U.cif b/u/U5U.cif new file mode 100644 index 000000000..2bbdcec8f --- /dev/null +++ b/u/U5U.cif @@ -0,0 +1,330 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +U5U U5U . NON-POLYMER 35 20 . + +data_comp_U5U +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +U5U PD1 PD1 PD PD 1.00 2.134 8.450 9.681 +U5U N16 N16 N NH0 0 5.433 11.355 9.194 +U5U C15 C15 C C 0 4.531 10.349 9.424 +U5U N12 N12 N N 0 4.959 9.175 9.805 +U5U S17 S17 S S1 -1 2.860 10.529 9.257 +U5U N11 N11 N N 1 4.083 8.138 10.123 +U5U C9 C9 C C 0 4.404 6.931 10.486 +U5U C14 C14 C CR6 0 3.216 6.043 10.699 +U5U C2 C2 C CR16 0 3.239 4.900 11.493 +U5U N13 N13 N NRD6 1 2.059 6.496 10.180 +U5U C8 C8 C CR16 0 0.954 5.762 10.343 +U5U C7 C7 C CR16 0 0.917 4.605 11.081 +U5U C3 C3 C CR16 0 2.080 4.166 11.660 +U5U C1 C1 C CR6 0 5.800 6.454 10.767 +U5U C4 C4 C CR16 0 6.727 7.274 11.408 +U5U C5 C5 C CR16 0 8.023 6.841 11.629 +U5U C6 C6 C CR16 0 8.440 5.624 11.144 +U5U C10 C10 C CR16 0 7.559 4.827 10.454 +U5U C11 C11 C CR16 0 6.259 5.252 10.233 +U5U C12 C12 C CH3 0 4.999 12.713 8.768 +U5U C13 C13 C CH3 0 6.896 11.132 9.363 +U5U H2 H2 H H 0 4.031 4.606 11.879 +U5U H3 H3 H H 0 0.155 6.070 9.946 +U5U H4 H4 H H 0 0.112 4.125 11.185 +U5U H5 H5 H H 0 2.088 3.374 12.171 +U5U H6 H6 H H 0 6.450 8.100 11.764 +U5U H7 H7 H H 0 8.626 7.389 12.103 +U5U H8 H8 H H 0 9.328 5.337 11.285 +U5U H9 H9 H H 0 7.842 3.992 10.120 +U5U H10 H10 H H 0 5.662 4.691 9.769 +U5U H11 H11 H H 0 5.764 13.302 8.650 +U5U H12 H12 H H 0 4.410 13.090 9.445 +U5U H13 H13 H H 0 4.517 12.648 7.925 +U5U H14 H14 H H 0 7.398 11.941 9.160 +U5U H15 H15 H H 0 7.184 10.421 8.763 +U5U H16 H16 H H 0 7.077 10.868 10.282 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +U5U N16 N(CH3)2(CNS) +U5U C15 C(NCC)(NN)(S) +U5U N12 N(CNS)(NC) +U5U S17 S(CNN) +U5U N11 N(CC[6a]2)(NC) +U5U C9 C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(NN) +U5U C14 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[6a]N){1|C<3>,2|H<1>} +U5U C2 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +U5U N13 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +U5U C8 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +U5U C7 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +U5U C3 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +U5U C1 C[6a](C[6a]C[6a]H)2(CC[6a]N){1|C<3>,2|H<1>} +U5U C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +U5U C5 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +U5U C6 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +U5U C10 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +U5U C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +U5U C12 C(NCC)(H)3 +U5U C13 C(NCC)(H)3 +U5U H2 H(C[6a]C[6a]2) +U5U H3 H(C[6a]C[6a]N[6a]) +U5U H4 H(C[6a]C[6a]2) +U5U H5 H(C[6a]C[6a]2) +U5U H6 H(C[6a]C[6a]2) +U5U H7 H(C[6a]C[6a]2) +U5U H8 H(C[6a]C[6a]2) +U5U H9 H(C[6a]C[6a]2) +U5U H10 H(C[6a]C[6a]2) +U5U H11 H(CHHN) +U5U H12 H(CHHN) +U5U H13 H(CHHN) +U5U H14 H(CHHN) +U5U H15 H(CHHN) +U5U H16 H(CHHN) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +U5U S17 PD1 SINGLE n 2.28 0.04 2.28 0.04 +U5U PD1 N11 SINGLE n 2.06 0.04 2.06 0.04 +U5U PD1 N13 SINGLE n 2.06 0.04 2.06 0.04 +U5U C15 S17 SINGLE n 1.674 0.0190 1.674 0.0190 +U5U N16 C13 SINGLE n 1.450 0.0200 1.450 0.0200 +U5U N16 C12 SINGLE n 1.450 0.0200 1.450 0.0200 +U5U N16 C15 SINGLE n 1.325 0.0200 1.325 0.0200 +U5U C15 N12 DOUBLE n 1.284 0.0200 1.284 0.0200 +U5U N12 N11 SINGLE n 1.381 0.0200 1.381 0.0200 +U5U N11 C9 DOUBLE n 1.294 0.0100 1.294 0.0100 +U5U N13 C8 DOUBLE y 1.338 0.0108 1.338 0.0108 +U5U C14 N13 SINGLE y 1.346 0.0100 1.346 0.0100 +U5U C8 C7 SINGLE y 1.376 0.0147 1.376 0.0147 +U5U C9 C14 SINGLE n 1.487 0.0100 1.487 0.0100 +U5U C9 C1 SINGLE n 1.490 0.0100 1.490 0.0100 +U5U C14 C2 DOUBLE y 1.387 0.0100 1.387 0.0100 +U5U C1 C4 DOUBLE y 1.389 0.0107 1.389 0.0107 +U5U C4 C5 SINGLE y 1.385 0.0100 1.385 0.0100 +U5U C1 C11 SINGLE y 1.389 0.0107 1.389 0.0107 +U5U C5 C6 DOUBLE y 1.376 0.0130 1.376 0.0130 +U5U C7 C3 DOUBLE y 1.373 0.0140 1.373 0.0140 +U5U C10 C11 DOUBLE y 1.385 0.0100 1.385 0.0100 +U5U C2 C3 SINGLE y 1.380 0.0102 1.380 0.0102 +U5U C6 C10 SINGLE y 1.376 0.0130 1.376 0.0130 +U5U C2 H2 SINGLE n 1.085 0.0150 0.933 0.0200 +U5U C8 H3 SINGLE n 1.085 0.0150 0.944 0.0200 +U5U C7 H4 SINGLE n 1.085 0.0150 0.943 0.0187 +U5U C3 H5 SINGLE n 1.085 0.0150 0.943 0.0195 +U5U C4 H6 SINGLE n 1.085 0.0150 0.942 0.0169 +U5U C5 H7 SINGLE n 1.085 0.0150 0.943 0.0175 +U5U C6 H8 SINGLE n 1.085 0.0150 0.944 0.0170 +U5U C10 H9 SINGLE n 1.085 0.0150 0.943 0.0175 +U5U C11 H10 SINGLE n 1.085 0.0150 0.942 0.0169 +U5U C12 H11 SINGLE n 1.092 0.0100 0.973 0.0189 +U5U C12 H12 SINGLE n 1.092 0.0100 0.973 0.0189 +U5U C12 H13 SINGLE n 1.092 0.0100 0.973 0.0189 +U5U C13 H14 SINGLE n 1.092 0.0100 0.973 0.0189 +U5U C13 H15 SINGLE n 1.092 0.0100 0.973 0.0189 +U5U C13 H16 SINGLE n 1.092 0.0100 0.973 0.0189 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +U5U PD1 S17 C15 109.47 5.0 +U5U PD1 N11 N12 121.8635 5.0 +U5U PD1 N11 C9 121.8635 5.0 +U5U PD1 N13 C8 121.1365 5.0 +U5U PD1 N13 C14 121.1365 5.0 +U5U C13 N16 C12 115.999 1.63 +U5U C13 N16 C15 122.001 3.00 +U5U C12 N16 C15 122.001 3.00 +U5U S17 C15 N16 120.623 3.00 +U5U S17 C15 N12 121.746 3.00 +U5U N16 C15 N12 117.631 3.00 +U5U C15 N12 N11 119.278 2.42 +U5U N12 N11 C9 116.273 3.00 +U5U N11 C9 C14 122.122 3.00 +U5U N11 C9 C1 119.276 3.00 +U5U C14 C9 C1 118.603 1.50 +U5U N13 C14 C9 117.060 1.50 +U5U N13 C14 C2 121.901 1.50 +U5U C9 C14 C2 121.039 1.50 +U5U C14 C2 C3 119.108 1.50 +U5U C14 C2 H2 120.343 1.50 +U5U C3 C2 H2 120.549 1.50 +U5U C8 N13 C14 117.727 1.50 +U5U N13 C8 C7 123.681 1.50 +U5U N13 C8 H3 117.890 1.50 +U5U C7 C8 H3 118.429 1.50 +U5U C8 C7 C3 118.491 1.50 +U5U C8 C7 H4 120.683 1.50 +U5U C3 C7 H4 120.818 1.50 +U5U C7 C3 C2 119.100 1.50 +U5U C7 C3 H5 120.465 1.50 +U5U C2 C3 H5 120.434 1.50 +U5U C9 C1 C4 120.556 1.50 +U5U C9 C1 C11 120.556 1.50 +U5U C4 C1 C11 118.888 1.50 +U5U C1 C4 C5 120.387 1.50 +U5U C1 C4 H6 119.859 1.50 +U5U C5 C4 H6 119.754 1.50 +U5U C4 C5 C6 120.215 1.50 +U5U C4 C5 H7 119.837 1.50 +U5U C6 C5 H7 119.948 1.50 +U5U C5 C6 C10 119.907 1.50 +U5U C5 C6 H8 120.046 1.50 +U5U C10 C6 H8 120.046 1.50 +U5U C11 C10 C6 120.215 1.50 +U5U C11 C10 H9 119.837 1.50 +U5U C6 C10 H9 119.948 1.50 +U5U C1 C11 C10 120.387 1.50 +U5U C1 C11 H10 119.859 1.50 +U5U C10 C11 H10 119.754 1.50 +U5U N16 C12 H11 109.472 1.50 +U5U N16 C12 H12 109.472 1.50 +U5U N16 C12 H13 109.472 1.50 +U5U H11 C12 H12 109.430 1.62 +U5U H11 C12 H13 109.430 1.62 +U5U H12 C12 H13 109.430 1.62 +U5U N16 C13 H14 109.472 1.50 +U5U N16 C13 H15 109.472 1.50 +U5U N16 C13 H16 109.472 1.50 +U5U H14 C13 H15 109.430 1.62 +U5U H14 C13 H16 109.430 1.62 +U5U H15 C13 H16 109.430 1.62 +U5U N11 PD1 S17 90.0 5.0 +U5U N11 PD1 N13 90.0 5.0 +U5U S17 PD1 N13 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +U5U sp2_sp2_1 S17 C15 N16 C13 0.000 5.0 2 +U5U sp2_sp3_1 C13 N16 C12 H11 0.000 20.0 6 +U5U sp2_sp3_2 C12 N16 C13 H14 0.000 20.0 6 +U5U const_0 C2 C3 C7 C8 0.000 0.0 1 +U5U const_1 C9 C1 C4 C5 180.000 0.0 1 +U5U const_2 C9 C1 C11 C10 180.000 0.0 1 +U5U const_3 C1 C4 C5 C6 0.000 0.0 1 +U5U const_4 C4 C5 C6 C10 0.000 0.0 1 +U5U const_5 C11 C10 C6 C5 0.000 0.0 1 +U5U const_6 C6 C10 C11 C1 0.000 0.0 1 +U5U sp2_sp2_2 S17 C15 N12 N11 180.000 5.0 2 +U5U sp2_sp2_3 C9 N11 N12 C15 180.000 5.0 2 +U5U sp2_sp2_4 C14 C9 N11 N12 180.000 5.0 2 +U5U sp2_sp2_5 C4 C1 C9 N11 0.000 5.0 2 +U5U sp2_sp2_6 N13 C14 C9 N11 180.000 5.0 2 +U5U const_7 C9 C14 C2 C3 180.000 0.0 1 +U5U const_8 C9 C14 N13 C8 180.000 0.0 1 +U5U const_9 C14 C2 C3 C7 0.000 0.0 1 +U5U const_10 C7 C8 N13 C14 0.000 0.0 1 +U5U const_11 C3 C7 C8 N13 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +U5U plan-6 PD1 0.060 +U5U plan-6 N11 0.060 +U5U plan-6 N12 0.060 +U5U plan-6 C9 0.060 +U5U plan-7 PD1 0.060 +U5U plan-7 N13 0.060 +U5U plan-7 C8 0.060 +U5U plan-7 C14 0.060 +U5U plan-1 C14 0.020 +U5U plan-1 C2 0.020 +U5U plan-1 C3 0.020 +U5U plan-1 C7 0.020 +U5U plan-1 C8 0.020 +U5U plan-1 C9 0.020 +U5U plan-1 H2 0.020 +U5U plan-1 H3 0.020 +U5U plan-1 H4 0.020 +U5U plan-1 H5 0.020 +U5U plan-1 N13 0.020 +U5U plan-2 C1 0.020 +U5U plan-2 C10 0.020 +U5U plan-2 C11 0.020 +U5U plan-2 C4 0.020 +U5U plan-2 C5 0.020 +U5U plan-2 C6 0.020 +U5U plan-2 C9 0.020 +U5U plan-2 H10 0.020 +U5U plan-2 H6 0.020 +U5U plan-2 H7 0.020 +U5U plan-2 H8 0.020 +U5U plan-2 H9 0.020 +U5U plan-3 C12 0.020 +U5U plan-3 C13 0.020 +U5U plan-3 C15 0.020 +U5U plan-3 N16 0.020 +U5U plan-4 C15 0.020 +U5U plan-4 N12 0.020 +U5U plan-4 N16 0.020 +U5U plan-4 S17 0.020 +U5U plan-5 C1 0.020 +U5U plan-5 C14 0.020 +U5U plan-5 C9 0.020 +U5U plan-5 N11 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +U5U ring-1 C14 YES +U5U ring-1 C2 YES +U5U ring-1 N13 YES +U5U ring-1 C8 YES +U5U ring-1 C7 YES +U5U ring-1 C3 YES +U5U ring-2 C1 YES +U5U ring-2 C4 YES +U5U ring-2 C5 YES +U5U ring-2 C6 YES +U5U ring-2 C10 YES +U5U ring-2 C11 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +U5U acedrg 311 'dictionary generator' +U5U 'acedrg_database' 12 'data source' +U5U rdkit 2019.09.1 'Chemoinformatics tool' +U5U servalcat 0.4.93 'optimization tool' +U5U metalCoord 0.1.63 'metal coordination analysis' diff --git a/u/U7U.cif b/u/U7U.cif new file mode 100644 index 000000000..edd11f0cb --- /dev/null +++ b/u/U7U.cif @@ -0,0 +1,479 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +U7U U7U "Mn-Mo(6)-O(24)-C(10) cluster" NON-POLYMER 52 34 . + +data_comp_U7U +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +U7U MN1 MN1 MN MN 6.00 17.796 -8.339 0.824 +U7U MO2 MO2 MO MO 10.00 20.401 -7.745 1.304 +U7U MO3 MO3 MO MO 10.00 19.283 -7.118 -1.091 +U7U MO5 MO5 MO MO 10.00 18.921 -8.944 3.245 +U7U MO1 MO1 MO MO 10.00 16.667 -7.681 -1.581 +U7U MO6 MO6 MO MO 10.00 16.336 -9.578 2.739 +U7U MO4 MO4 MO MO 10.00 15.204 -8.945 0.316 +U7U C01 C01 C CH3 0 18.997 -12.098 -0.720 +U7U C02 C02 C CH3 0 16.629 -4.562 2.356 +U7U C1 C1 C CT 0 18.560 -10.724 -0.156 +U7U C2 C2 C CH2 0 18.537 -9.694 -1.330 +U7U C3 C3 C CH2 0 19.592 -10.286 0.931 +U7U C4 C4 C CH2 0 17.135 -10.877 0.468 +U7U C5 C5 C CT 0 17.053 -5.942 1.797 +U7U C6 C6 C CH2 0 16.016 -6.376 0.715 +U7U C7 C7 C CH2 0 18.477 -5.804 1.168 +U7U C8 C8 C CH2 0 17.071 -6.967 2.975 +U7U O1 O1 O OC -1 19.027 -7.007 0.598 +U7U O10 O10 O O -2 20.114 -7.760 2.978 +U7U O11 O11 O O -1 19.948 -7.204 -2.655 +U7U O12 O12 O O -1 16.710 -7.993 -3.253 +U7U O13 O13 O O -1 21.536 -6.489 1.485 +U7U O14 O14 O O -1 20.142 -5.709 -1.504 +U7U O15 O15 O OC -1 17.464 -8.302 2.621 +U7U O16 O16 O OC -1 16.571 -9.681 1.044 +U7U O17 O17 O O -1 13.657 -8.325 -0.029 +U7U O18 O18 O O -2 14.899 -9.079 1.982 +U7U O19 O19 O O -1 20.106 -9.891 4.014 +U7U O2 O2 O OC -1 16.279 -7.638 0.083 +U7U O20 O20 O O -2 17.772 -10.189 3.417 +U7U O21 O21 O O -1 15.495 -10.996 3.161 +U7U O22 O22 O O -1 14.074 -10.201 0.116 +U7U O23 O23 O O -1 18.884 -8.665 4.923 +U7U O24 O24 O O -1 15.678 -9.460 4.304 +U7U O3 O3 O OC -1 18.121 -8.364 -0.979 +U7U O4 O4 O OC -1 19.315 -9.032 1.578 +U7U O5 O5 O O -1 15.479 -6.756 -2.373 +U7U O6 O6 O O -2 17.876 -6.507 -1.821 +U7U O7 O7 O O -1 21.959 -8.332 1.658 +U7U O8 O8 O O -2 20.736 -7.603 -0.356 +U7U O9 O9 O O -2 15.548 -8.943 -1.350 +U7U H1 H1 H H 0 19.021 -12.760 -0.002 +U7U H2 H2 H H 0 19.887 -12.027 -1.116 +U7U H3 H3 H H 0 18.367 -12.393 -1.405 +U7U H4 H4 H H 0 17.265 -4.269 3.038 +U7U H5 H5 H H 0 15.740 -4.623 2.756 +U7U H6 H6 H H 0 16.610 -3.903 1.636 +U7U H7 H7 H H 0 17.935 -10.014 -2.035 +U7U H8 H8 H H 0 19.431 -9.629 -1.727 +U7U H9 H9 H H 0 20.483 -10.220 0.529 +U7U H10 H10 H H 0 19.644 -10.971 1.629 +U7U H11 H11 H H 0 17.158 -11.559 1.171 +U7U H12 H12 H H 0 16.511 -11.198 -0.215 +U7U H13 H13 H H 0 15.975 -5.697 0.009 +U7U H14 H14 H H 0 15.123 -6.427 1.116 +U7U H15 H15 H H 0 19.107 -5.489 1.850 +U7U H16 H16 H H 0 18.459 -5.127 0.461 +U7U H17 H17 H H 0 16.179 -7.019 3.379 +U7U H18 H18 H H 0 17.684 -6.655 3.672 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +U7U C01 C(CC3)(H)3 +U7U C02 C(CC3)(H)3 +U7U C1 C(CHHO)3(CH3) +U7U C2 C(CC3)(H)2(O) +U7U C3 C(CC3)(H)2(O) +U7U C4 C(CC3)(H)2(O) +U7U C5 C(CHHO)3(CH3) +U7U C6 C(CC3)(H)2(O) +U7U C7 C(CC3)(H)2(O) +U7U C8 C(CC3)(H)2(O) +U7U O1 O(CCHH) +U7U O10 O +U7U O11 O +U7U O12 O +U7U O13 O +U7U O14 O +U7U O15 O(CCHH) +U7U O16 O(CCHH) +U7U O17 O +U7U O18 O +U7U O19 O +U7U O2 O(CCHH) +U7U O20 O +U7U O21 O +U7U O22 O +U7U O23 O +U7U O24 O +U7U O3 O(CCHH) +U7U O4 O(CCHH) +U7U O5 O +U7U O6 O +U7U O7 O +U7U O8 O +U7U O9 O +U7U H1 H(CCHH) +U7U H2 H(CCHH) +U7U H3 H(CCHH) +U7U H4 H(CCHH) +U7U H5 H(CCHH) +U7U H6 H(CCHH) +U7U H7 H(CCHO) +U7U H8 H(CCHO) +U7U H9 H(CCHO) +U7U H10 H(CCHO) +U7U H11 H(CCHO) +U7U H12 H(CCHO) +U7U H13 H(CCHO) +U7U H14 H(CCHO) +U7U H15 H(CCHO) +U7U H16 H(CCHO) +U7U H17 H(CCHO) +U7U H18 H(CCHO) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +U7U O1 MN1 SINGLE n 1.92 0.05 1.92 0.05 +U7U O1 MO2 SINGLE n 1.7 0.02 1.7 0.02 +U7U O1 MO3 SINGLE n 1.7 0.02 1.7 0.02 +U7U O10 MO2 SINGLE n 1.7 0.02 1.7 0.02 +U7U O10 MO5 SINGLE n 1.7 0.02 1.7 0.02 +U7U O11 MO3 SINGLE n 1.7 0.02 1.7 0.02 +U7U O12 MO1 SINGLE n 1.7 0.02 1.7 0.02 +U7U O13 MO2 SINGLE n 1.7 0.02 1.7 0.02 +U7U O14 MO3 SINGLE n 1.7 0.02 1.7 0.02 +U7U O15 MN1 SINGLE n 1.92 0.05 1.92 0.05 +U7U O15 MO5 SINGLE n 1.7 0.02 1.7 0.02 +U7U O15 MO6 SINGLE n 1.7 0.02 1.7 0.02 +U7U O16 MN1 SINGLE n 1.92 0.05 1.92 0.05 +U7U O16 MO4 SINGLE n 1.7 0.02 1.7 0.02 +U7U O16 MO6 SINGLE n 1.7 0.02 1.7 0.02 +U7U O17 MO4 SINGLE n 1.7 0.02 1.7 0.02 +U7U O18 MO4 SINGLE n 1.7 0.02 1.7 0.02 +U7U O18 MO6 SINGLE n 1.7 0.02 1.7 0.02 +U7U O19 MO5 SINGLE n 1.7 0.02 1.7 0.02 +U7U O2 MN1 SINGLE n 1.92 0.05 1.92 0.05 +U7U O2 MO1 SINGLE n 1.7 0.02 1.7 0.02 +U7U O2 MO4 SINGLE n 1.7 0.02 1.7 0.02 +U7U O20 MO5 SINGLE n 1.7 0.02 1.7 0.02 +U7U O20 MO6 SINGLE n 1.7 0.02 1.7 0.02 +U7U O21 MO6 SINGLE n 1.7 0.02 1.7 0.02 +U7U O22 MO4 SINGLE n 1.7 0.02 1.7 0.02 +U7U O23 MO5 SINGLE n 1.7 0.02 1.7 0.02 +U7U O24 MO6 SINGLE n 1.7 0.02 1.7 0.02 +U7U O3 MN1 SINGLE n 1.92 0.05 1.92 0.05 +U7U O3 MO1 SINGLE n 1.7 0.02 1.7 0.02 +U7U O3 MO3 SINGLE n 1.7 0.02 1.7 0.02 +U7U O4 MN1 SINGLE n 1.92 0.05 1.92 0.05 +U7U O4 MO2 SINGLE n 1.7 0.02 1.7 0.02 +U7U O4 MO5 SINGLE n 1.7 0.02 1.7 0.02 +U7U O5 MO1 SINGLE n 1.7 0.02 1.7 0.02 +U7U O6 MO1 SINGLE n 1.7 0.02 1.7 0.02 +U7U O6 MO3 SINGLE n 1.7 0.02 1.7 0.02 +U7U O7 MO2 SINGLE n 1.7 0.02 1.7 0.02 +U7U O8 MO2 SINGLE n 1.7 0.02 1.7 0.02 +U7U O8 MO3 SINGLE n 1.7 0.02 1.7 0.02 +U7U O9 MO1 SINGLE n 1.7 0.02 1.7 0.02 +U7U O9 MO4 SINGLE n 1.7 0.02 1.7 0.02 +U7U C01 C1 SINGLE n 1.532 0.0118 1.532 0.0118 +U7U C02 C5 SINGLE n 1.532 0.0118 1.532 0.0118 +U7U C1 C2 SINGLE n 1.517 0.0200 1.517 0.0200 +U7U C1 C3 SINGLE n 1.517 0.0200 1.517 0.0200 +U7U C1 C4 SINGLE n 1.517 0.0200 1.517 0.0200 +U7U C2 O3 SINGLE n 1.421 0.0200 1.421 0.0200 +U7U C3 O4 SINGLE n 1.421 0.0200 1.421 0.0200 +U7U C4 O16 SINGLE n 1.421 0.0200 1.421 0.0200 +U7U C5 C6 SINGLE n 1.517 0.0200 1.517 0.0200 +U7U C5 C7 SINGLE n 1.517 0.0200 1.517 0.0200 +U7U C5 C8 SINGLE n 1.517 0.0200 1.517 0.0200 +U7U C6 O2 SINGLE n 1.421 0.0200 1.421 0.0200 +U7U C7 O1 SINGLE n 1.421 0.0200 1.421 0.0200 +U7U C8 O15 SINGLE n 1.421 0.0200 1.421 0.0200 +U7U C01 H1 SINGLE n 1.092 0.0100 0.975 0.0146 +U7U C01 H2 SINGLE n 1.092 0.0100 0.975 0.0146 +U7U C01 H3 SINGLE n 1.092 0.0100 0.975 0.0146 +U7U C02 H4 SINGLE n 1.092 0.0100 0.975 0.0146 +U7U C02 H5 SINGLE n 1.092 0.0100 0.975 0.0146 +U7U C02 H6 SINGLE n 1.092 0.0100 0.975 0.0146 +U7U C2 H7 SINGLE n 1.092 0.0100 0.978 0.0200 +U7U C2 H8 SINGLE n 1.092 0.0100 0.978 0.0200 +U7U C3 H9 SINGLE n 1.092 0.0100 0.978 0.0200 +U7U C3 H10 SINGLE n 1.092 0.0100 0.978 0.0200 +U7U C4 H11 SINGLE n 1.092 0.0100 0.978 0.0200 +U7U C4 H12 SINGLE n 1.092 0.0100 0.978 0.0200 +U7U C6 H13 SINGLE n 1.092 0.0100 0.978 0.0200 +U7U C6 H14 SINGLE n 1.092 0.0100 0.978 0.0200 +U7U C7 H15 SINGLE n 1.092 0.0100 0.978 0.0200 +U7U C7 H16 SINGLE n 1.092 0.0100 0.978 0.0200 +U7U C8 H17 SINGLE n 1.092 0.0100 0.978 0.0200 +U7U C8 H18 SINGLE n 1.092 0.0100 0.978 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +U7U MN1 O1 C7 109.47 5.0 +U7U MN1 O1 MO2 109.47 5.0 +U7U MN1 O1 MO3 109.47 5.0 +U7U MN1 O15 C8 109.47 5.0 +U7U MN1 O15 MO5 109.47 5.0 +U7U MN1 O15 MO6 109.47 5.0 +U7U MN1 O16 C4 109.47 5.0 +U7U MN1 O16 MO4 109.47 5.0 +U7U MN1 O16 MO6 109.47 5.0 +U7U MN1 O2 C6 109.47 5.0 +U7U MN1 O2 MO1 109.47 5.0 +U7U MN1 O2 MO4 109.47 5.0 +U7U MN1 O3 C2 109.47 5.0 +U7U MN1 O3 MO1 109.47 5.0 +U7U MN1 O3 MO3 109.47 5.0 +U7U MN1 O4 C3 109.47 5.0 +U7U MN1 O4 MO2 109.47 5.0 +U7U MN1 O4 MO5 109.47 5.0 +U7U MO2 O1 C7 109.47 5.0 +U7U MO2 O1 MO3 109.47 5.0 +U7U MO2 O10 MO5 109.47 5.0 +U7U MO2 O4 C3 109.47 5.0 +U7U MO2 O4 MO5 109.47 5.0 +U7U MO2 O8 MO3 109.47 5.0 +U7U MO3 O1 C7 109.47 5.0 +U7U MO3 O3 C2 109.47 5.0 +U7U MO3 O3 MO1 109.47 5.0 +U7U MO3 O6 MO1 109.47 5.0 +U7U MO5 O15 C8 109.47 5.0 +U7U MO5 O15 MO6 109.47 5.0 +U7U MO5 O20 MO6 109.47 5.0 +U7U MO5 O4 C3 109.47 5.0 +U7U MO1 O2 C6 109.47 5.0 +U7U MO1 O2 MO4 109.47 5.0 +U7U MO1 O3 C2 109.47 5.0 +U7U MO1 O9 MO4 109.47 5.0 +U7U MO6 O15 C8 109.47 5.0 +U7U MO6 O16 C4 109.47 5.0 +U7U MO6 O16 MO4 109.47 5.0 +U7U MO6 O18 MO4 109.47 5.0 +U7U MO4 O16 C4 109.47 5.0 +U7U MO4 O2 C6 109.47 5.0 +U7U C1 C01 H1 109.526 1.50 +U7U C1 C01 H2 109.526 1.50 +U7U C1 C01 H3 109.526 1.50 +U7U H1 C01 H2 109.371 1.86 +U7U H1 C01 H3 109.371 1.86 +U7U H2 C01 H3 109.371 1.86 +U7U C5 C02 H4 109.526 1.50 +U7U C5 C02 H5 109.526 1.50 +U7U C5 C02 H6 109.526 1.50 +U7U H4 C02 H5 109.371 1.86 +U7U H4 C02 H6 109.371 1.86 +U7U H5 C02 H6 109.371 1.86 +U7U C01 C1 C2 108.633 2.27 +U7U C01 C1 C3 108.633 2.27 +U7U C01 C1 C4 108.633 2.27 +U7U C2 C1 C3 108.633 2.27 +U7U C2 C1 C4 108.633 2.27 +U7U C3 C1 C4 108.633 2.27 +U7U C1 C2 O3 110.075 3.00 +U7U C1 C2 H7 109.547 1.50 +U7U C1 C2 H8 109.547 1.50 +U7U O3 C2 H7 109.206 3.00 +U7U O3 C2 H8 109.206 3.00 +U7U H7 C2 H8 108.532 3.00 +U7U C1 C3 O4 110.075 3.00 +U7U C1 C3 H9 109.547 1.50 +U7U C1 C3 H10 109.547 1.50 +U7U O4 C3 H9 109.206 3.00 +U7U O4 C3 H10 109.206 3.00 +U7U H9 C3 H10 108.532 3.00 +U7U C1 C4 O16 110.075 3.00 +U7U C1 C4 H11 109.547 1.50 +U7U C1 C4 H12 109.547 1.50 +U7U O16 C4 H11 109.206 3.00 +U7U O16 C4 H12 109.206 3.00 +U7U H11 C4 H12 108.532 3.00 +U7U C02 C5 C6 108.633 2.27 +U7U C02 C5 C7 108.633 2.27 +U7U C02 C5 C8 108.633 2.27 +U7U C6 C5 C7 108.633 2.27 +U7U C6 C5 C8 108.633 2.27 +U7U C7 C5 C8 108.633 2.27 +U7U C5 C6 O2 110.075 3.00 +U7U C5 C6 H13 109.547 1.50 +U7U C5 C6 H14 109.547 1.50 +U7U O2 C6 H13 109.206 3.00 +U7U O2 C6 H14 109.206 3.00 +U7U H13 C6 H14 108.532 3.00 +U7U C5 C7 O1 110.075 3.00 +U7U C5 C7 H15 109.547 1.50 +U7U C5 C7 H16 109.547 1.50 +U7U O1 C7 H15 109.206 3.00 +U7U O1 C7 H16 109.206 3.00 +U7U H15 C7 H16 108.532 3.00 +U7U C5 C8 O15 110.075 3.00 +U7U C5 C8 H17 109.547 1.50 +U7U C5 C8 H18 109.547 1.50 +U7U O15 C8 H17 109.206 3.00 +U7U O15 C8 H18 109.206 3.00 +U7U H17 C8 H18 108.532 3.00 +U7U O3 MN1 O1 90.01 6.55 +U7U O3 MN1 O15 180.0 10.18 +U7U O3 MN1 O16 90.01 6.55 +U7U O3 MN1 O2 90.01 6.55 +U7U O3 MN1 O4 90.01 6.55 +U7U O1 MN1 O15 90.01 6.55 +U7U O1 MN1 O16 180.0 10.18 +U7U O1 MN1 O2 90.01 6.55 +U7U O1 MN1 O4 90.01 6.55 +U7U O15 MN1 O16 90.01 6.55 +U7U O15 MN1 O2 90.01 6.55 +U7U O15 MN1 O4 90.01 6.55 +U7U O16 MN1 O2 90.01 6.55 +U7U O16 MN1 O4 90.01 6.55 +U7U O2 MN1 O4 180.0 10.18 +U7U O5 MO1 O12 89.16 11.02 +U7U O5 MO1 O3 159.75 8.6 +U7U O5 MO1 O6 89.16 11.02 +U7U O5 MO1 O9 89.16 11.02 +U7U O5 MO1 O2 89.16 11.02 +U7U O12 MO1 O3 89.16 11.02 +U7U O12 MO1 O6 89.16 11.02 +U7U O12 MO1 O9 89.16 11.02 +U7U O12 MO1 O2 159.69 8.45 +U7U O3 MO1 O6 89.16 11.02 +U7U O3 MO1 O9 89.16 11.02 +U7U O3 MO1 O2 89.16 11.02 +U7U O6 MO1 O9 159.69 8.45 +U7U O6 MO1 O2 89.16 11.02 +U7U O9 MO1 O2 89.16 11.02 +U7U O8 MO2 O1 89.16 10.98 +U7U O8 MO2 O10 159.83 8.61 +U7U O8 MO2 O4 89.16 10.98 +U7U O8 MO2 O13 89.16 10.98 +U7U O8 MO2 O7 89.16 10.98 +U7U O1 MO2 O10 89.16 10.98 +U7U O1 MO2 O4 89.16 10.98 +U7U O1 MO2 O13 89.16 10.98 +U7U O1 MO2 O7 159.83 8.61 +U7U O10 MO2 O4 89.16 10.98 +U7U O10 MO2 O13 89.16 10.98 +U7U O10 MO2 O7 89.16 10.98 +U7U O4 MO2 O13 159.77 8.46 +U7U O4 MO2 O7 89.16 10.98 +U7U O13 MO2 O7 89.16 10.98 +U7U O11 MO3 O14 89.16 10.98 +U7U O11 MO3 O3 89.16 10.98 +U7U O11 MO3 O6 89.16 10.98 +U7U O11 MO3 O8 89.16 10.98 +U7U O11 MO3 O1 159.76 8.4 +U7U O14 MO3 O3 159.82 8.55 +U7U O14 MO3 O6 89.16 10.98 +U7U O14 MO3 O8 89.16 10.98 +U7U O14 MO3 O1 89.16 10.98 +U7U O3 MO3 O6 89.16 10.98 +U7U O3 MO3 O8 89.16 10.98 +U7U O3 MO3 O1 89.16 10.98 +U7U O6 MO3 O8 159.82 8.55 +U7U O6 MO3 O1 89.16 10.98 +U7U O8 MO3 O1 89.16 10.98 +U7U O22 MO4 O17 89.16 10.98 +U7U O22 MO4 O9 89.16 10.98 +U7U O22 MO4 O18 89.16 10.98 +U7U O22 MO4 O16 89.16 10.98 +U7U O22 MO4 O2 159.82 8.6 +U7U O17 MO4 O9 89.16 10.98 +U7U O17 MO4 O18 89.16 10.98 +U7U O17 MO4 O16 159.82 8.6 +U7U O17 MO4 O2 89.16 10.98 +U7U O9 MO4 O18 159.76 8.45 +U7U O9 MO4 O16 89.16 10.98 +U7U O9 MO4 O2 89.16 10.98 +U7U O18 MO4 O16 89.16 10.98 +U7U O18 MO4 O2 89.16 10.98 +U7U O16 MO4 O2 89.16 10.98 +U7U O20 MO5 O19 89.15 11.03 +U7U O20 MO5 O10 159.74 8.63 +U7U O20 MO5 O15 89.15 11.03 +U7U O20 MO5 O4 89.15 11.03 +U7U O20 MO5 O23 89.15 11.03 +U7U O19 MO5 O10 89.15 11.03 +U7U O19 MO5 O15 159.74 8.63 +U7U O19 MO5 O4 89.15 11.03 +U7U O19 MO5 O23 89.15 11.03 +U7U O10 MO5 O15 89.15 11.03 +U7U O10 MO5 O4 89.15 11.03 +U7U O10 MO5 O23 89.15 11.03 +U7U O15 MO5 O4 89.15 11.03 +U7U O15 MO5 O23 89.15 11.03 +U7U O4 MO5 O23 159.74 8.63 +U7U O21 MO6 O20 89.15 11.01 +U7U O21 MO6 O18 89.15 11.01 +U7U O21 MO6 O15 159.74 8.55 +U7U O21 MO6 O16 89.15 11.01 +U7U O21 MO6 O24 89.15 11.01 +U7U O20 MO6 O18 159.74 8.55 +U7U O20 MO6 O15 89.15 11.01 +U7U O20 MO6 O16 89.15 11.01 +U7U O20 MO6 O24 89.15 11.01 +U7U O18 MO6 O15 89.15 11.01 +U7U O18 MO6 O16 89.15 11.01 +U7U O18 MO6 O24 89.15 11.01 +U7U O15 MO6 O16 89.15 11.01 +U7U O15 MO6 O24 89.15 11.01 +U7U O16 MO6 O24 159.74 8.55 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +U7U sp3_sp3_1 H1 C01 C1 C2 180.000 10.0 3 +U7U sp3_sp3_2 H4 C02 C5 C6 180.000 10.0 3 +U7U sp3_sp3_3 C01 C1 C2 O3 -60.000 10.0 3 +U7U sp3_sp3_4 C01 C1 C3 O4 -60.000 10.0 3 +U7U sp3_sp3_5 C01 C1 C4 O16 -60.000 10.0 3 +U7U sp3_sp3_6 C02 C5 C6 O2 -60.000 10.0 3 +U7U sp3_sp3_7 C02 C5 C7 O1 -60.000 10.0 3 +U7U sp3_sp3_8 C02 C5 C8 O15 -60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +U7U chir_1 C1 C2 C3 C4 both +U7U chir_2 C5 C6 C7 C8 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +U7U acedrg 311 'dictionary generator' +U7U 'acedrg_database' 12 'data source' +U7U rdkit 2019.09.1 'Chemoinformatics tool' +U7U servalcat 0.4.93 'optimization tool' +U7U metalCoord 0.1.63 'metal coordination analysis' diff --git a/u/U8G.cif b/u/U8G.cif new file mode 100644 index 000000000..c7010f3ee --- /dev/null +++ b/u/U8G.cif @@ -0,0 +1,354 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +U8G U8G . NON-POLYMER 44 21 . + +data_comp_U8G +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +U8G RH01 RH01 RH RH 1.00 -5.854 2.558 0.373 +U8G C31 C31 C CR5 -1 -4.435 1.010 0.664 +U8G C32 C32 C CH3 0 -2.459 2.493 0.779 +U8G C36 C36 C CH3 0 -6.046 -0.885 0.623 +U8G C40 C40 C CR15 0 -3.548 -0.975 0.926 +U8G C42 C42 C CR5 0 -2.537 -0.063 0.974 +U8G C43 C43 C CH2 0 -1.080 -0.368 1.169 +U8G N04 N04 N NR5 0 -3.092 1.171 0.810 +U8G N07 N07 N NR5 1 -4.703 -0.316 0.738 +U8G C1 C1 C CH1 0 -0.309 -0.580 -0.157 +U8G C2 C2 C C 0 -0.649 -1.934 -0.765 +U8G N1 N1 N NH1 0 1.128 -0.479 0.045 +U8G C4 C4 C C 0 1.955 0.444 -0.502 +U8G O2 O2 O O 0 -1.505 -1.807 -1.781 +U8G O1 O1 O O 0 -0.196 -2.970 -0.363 +U8G C7 C7 C CH3 0 -1.978 -2.958 -2.528 +U8G O3 O3 O O 0 3.221 0.201 -0.086 +U8G O4 O4 O O 0 1.595 1.342 -1.247 +U8G C6 C6 C CT 0 4.441 0.962 -0.465 +U8G C8 C8 C CH3 0 5.481 0.199 0.345 +U8G C9 C9 C CH3 0 4.364 2.422 -0.030 +U8G C10 C10 C CH3 0 4.705 0.819 -1.963 +U8G H1 H1 H H 0 -3.075 3.150 0.421 +U8G H2 H2 H H 0 -1.667 2.466 0.221 +U8G H3 H3 H H 0 -2.208 2.747 1.680 +U8G H4 H4 H H 0 -6.696 -0.272 1.000 +U8G H5 H5 H H 0 -6.083 -1.726 1.102 +U8G H6 H6 H H 0 -6.254 -1.038 -0.311 +U8G H7 H7 H H 0 -3.457 -1.916 1.012 +U8G H8 H8 H H 0 -0.995 -1.180 1.716 +U8G H9 H9 H H 0 -0.653 0.359 1.673 +U8G H10 H10 H H 0 -0.593 0.131 -0.805 +U8G H12 H12 H H 0 1.483 -1.090 0.566 +U8G H13 H13 H H 0 -1.220 -3.430 -2.908 +U8G H14 H14 H H 0 -2.565 -2.659 -3.242 +U8G H15 H15 H H 0 -2.465 -3.550 -1.933 +U8G H16 H16 H H 0 6.365 0.580 0.196 +U8G H17 H17 H H 0 5.485 -0.738 0.077 +U8G H18 H18 H H 0 5.263 0.252 1.292 +U8G H19 H19 H H 0 4.173 2.473 0.923 +U8G H20 H20 H H 0 3.655 2.875 -0.519 +U8G H21 H21 H H 0 5.211 2.868 -0.211 +U8G H22 H22 H H 0 5.555 1.236 -2.193 +U8G H23 H23 H H 0 3.992 1.252 -2.464 +U8G H24 H24 H H 0 4.732 -0.124 -2.205 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +U8G C31 C[5](N[5]C[5]C)2{1|C<4>,1|H<1>} +U8G C32 C(N[5]C[5]2)(H)3 +U8G C36 C(N[5]C[5]2)(H)3 +U8G C40 C[5](C[5]N[5]C)(N[5]C[5]C)(H){1|C<4>} +U8G C42 C[5](C[5]N[5]H)(N[5]C[5]C)(CCHH){1|C<4>} +U8G C43 C(C[5]C[5]N[5])(CCHN)(H)2 +U8G N04 N[5](C[5]C[5]C)(C[5]N[5])(CH3){1|C<4>,1|H<1>} +U8G N07 N[5](C[5]C[5]H)(C[5]N[5])(CH3){2|C<4>} +U8G C1 C(CC[5]HH)(COO)(NCH)(H) +U8G C2 C(CCHN)(OC)(O) +U8G N1 N(CCCH)(COO)(H) +U8G C4 C(NCH)(OC)(O) +U8G O2 O(CH3)(CCO) +U8G O1 O(CCO) +U8G C7 C(OC)(H)3 +U8G O3 O(CC3)(CNO) +U8G O4 O(CNO) +U8G C6 C(CH3)3(OC) +U8G C8 C(CCCO)(H)3 +U8G C9 C(CCCO)(H)3 +U8G C10 C(CCCO)(H)3 +U8G H1 H(CN[5]HH) +U8G H2 H(CN[5]HH) +U8G H3 H(CN[5]HH) +U8G H4 H(CN[5]HH) +U8G H5 H(CN[5]HH) +U8G H6 H(CN[5]HH) +U8G H7 H(C[5]C[5]N[5]) +U8G H8 H(CC[5]CH) +U8G H9 H(CC[5]CH) +U8G H10 H(CCCN) +U8G H12 H(NCC) +U8G H13 H(CHHO) +U8G H14 H(CHHO) +U8G H15 H(CHHO) +U8G H16 H(CCHH) +U8G H17 H(CCHH) +U8G H18 H(CCHH) +U8G H19 H(CCHH) +U8G H20 H(CCHH) +U8G H21 H(CCHH) +U8G H22 H(CCHH) +U8G H23 H(CCHH) +U8G H24 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +U8G C31 RH01 SINGLE n 2.12 0.12 2.12 0.12 +U8G C42 C43 SINGLE n 1.499 0.0100 1.499 0.0100 +U8G C40 C42 DOUBLE y 1.359 0.0133 1.359 0.0133 +U8G C40 N07 SINGLE y 1.344 0.0103 1.344 0.0103 +U8G C42 N04 SINGLE y 1.359 0.0100 1.359 0.0100 +U8G C36 N07 SINGLE n 1.463 0.0100 1.463 0.0100 +U8G C31 N07 DOUBLE y 1.362 0.0200 1.362 0.0200 +U8G C32 N04 SINGLE n 1.463 0.0100 1.463 0.0100 +U8G C31 N04 SINGLE y 1.362 0.0200 1.362 0.0200 +U8G C43 C1 SINGLE n 1.547 0.0100 1.547 0.0100 +U8G C1 C2 SINGLE n 1.519 0.0117 1.519 0.0117 +U8G C1 N1 SINGLE n 1.450 0.0100 1.450 0.0100 +U8G N1 C4 SINGLE n 1.345 0.0115 1.345 0.0115 +U8G C2 O2 SINGLE n 1.330 0.0100 1.330 0.0100 +U8G C2 O1 DOUBLE n 1.198 0.0100 1.198 0.0100 +U8G O2 C7 SINGLE n 1.447 0.0133 1.447 0.0133 +U8G C4 O3 SINGLE n 1.341 0.0114 1.341 0.0114 +U8G C4 O4 DOUBLE n 1.217 0.0100 1.217 0.0100 +U8G O3 C6 SINGLE n 1.477 0.0106 1.477 0.0106 +U8G C6 C8 SINGLE n 1.512 0.0126 1.512 0.0126 +U8G C6 C9 SINGLE n 1.512 0.0126 1.512 0.0126 +U8G C6 C10 SINGLE n 1.512 0.0126 1.512 0.0126 +U8G C32 H1 SINGLE n 1.092 0.0100 0.969 0.0154 +U8G C32 H2 SINGLE n 1.092 0.0100 0.969 0.0154 +U8G C32 H3 SINGLE n 1.092 0.0100 0.969 0.0154 +U8G C36 H4 SINGLE n 1.092 0.0100 0.969 0.0154 +U8G C36 H5 SINGLE n 1.092 0.0100 0.969 0.0154 +U8G C36 H6 SINGLE n 1.092 0.0100 0.969 0.0154 +U8G C40 H7 SINGLE n 1.085 0.0150 0.949 0.0120 +U8G C43 H8 SINGLE n 1.092 0.0100 0.983 0.0200 +U8G C43 H9 SINGLE n 1.092 0.0100 0.983 0.0200 +U8G C1 H10 SINGLE n 1.092 0.0100 1.003 0.0200 +U8G N1 H12 SINGLE n 1.013 0.0120 0.874 0.0200 +U8G C7 H13 SINGLE n 1.092 0.0100 0.971 0.0163 +U8G C7 H14 SINGLE n 1.092 0.0100 0.971 0.0163 +U8G C7 H15 SINGLE n 1.092 0.0100 0.971 0.0163 +U8G C8 H16 SINGLE n 1.092 0.0100 0.972 0.0176 +U8G C8 H17 SINGLE n 1.092 0.0100 0.972 0.0176 +U8G C8 H18 SINGLE n 1.092 0.0100 0.972 0.0176 +U8G C9 H19 SINGLE n 1.092 0.0100 0.972 0.0176 +U8G C9 H20 SINGLE n 1.092 0.0100 0.972 0.0176 +U8G C9 H21 SINGLE n 1.092 0.0100 0.972 0.0176 +U8G C10 H22 SINGLE n 1.092 0.0100 0.972 0.0176 +U8G C10 H23 SINGLE n 1.092 0.0100 0.972 0.0176 +U8G C10 H24 SINGLE n 1.092 0.0100 0.972 0.0176 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +U8G RH01 C31 N07 125.7155 5.0 +U8G RH01 C31 N04 125.7155 5.0 +U8G N07 C31 N04 108.569 3.00 +U8G N04 C32 H1 109.662 2.91 +U8G N04 C32 H2 109.662 2.91 +U8G N04 C32 H3 109.662 2.91 +U8G H1 C32 H2 109.447 1.93 +U8G H1 C32 H3 109.447 1.93 +U8G H2 C32 H3 109.447 1.93 +U8G N07 C36 H4 109.806 3.00 +U8G N07 C36 H5 109.806 3.00 +U8G N07 C36 H6 109.806 3.00 +U8G H4 C36 H5 109.447 1.93 +U8G H4 C36 H6 109.447 1.93 +U8G H5 C36 H6 109.447 1.93 +U8G C42 C40 N07 107.320 1.50 +U8G C42 C40 H7 126.706 3.00 +U8G N07 C40 H7 125.974 2.56 +U8G C43 C42 C40 130.337 3.00 +U8G C43 C42 N04 122.689 3.00 +U8G C40 C42 N04 106.974 1.50 +U8G C42 C43 C1 113.678 3.00 +U8G C42 C43 H8 109.191 1.50 +U8G C42 C43 H9 109.191 1.50 +U8G C1 C43 H8 108.838 1.50 +U8G C1 C43 H9 108.838 1.50 +U8G H8 C43 H9 107.846 2.68 +U8G C42 N04 C32 127.577 2.55 +U8G C42 N04 C31 108.569 3.00 +U8G C32 N04 C31 123.855 3.00 +U8G C40 N07 C36 127.610 1.61 +U8G C40 N07 C31 108.569 3.00 +U8G C36 N07 C31 123.821 3.00 +U8G C43 C1 C2 110.557 3.00 +U8G C43 C1 N1 110.937 1.98 +U8G C43 C1 H10 108.788 1.50 +U8G C2 C1 N1 110.274 3.00 +U8G C2 C1 H10 107.980 1.92 +U8G N1 C1 H10 108.138 1.50 +U8G C1 C2 O2 111.363 2.35 +U8G C1 C2 O1 124.301 3.00 +U8G O2 C2 O1 124.336 1.50 +U8G C1 N1 C4 121.071 2.68 +U8G C1 N1 H12 119.285 3.00 +U8G C4 N1 H12 119.645 3.00 +U8G N1 C4 O3 109.945 1.50 +U8G N1 C4 O4 124.509 1.50 +U8G O3 C4 O4 125.546 1.50 +U8G C2 O2 C7 116.024 2.65 +U8G O2 C7 H13 109.391 1.50 +U8G O2 C7 H14 109.391 1.50 +U8G O2 C7 H15 109.391 1.50 +U8G H13 C7 H14 109.526 2.98 +U8G H13 C7 H15 109.526 2.98 +U8G H14 C7 H15 109.526 2.98 +U8G C4 O3 C6 120.869 1.50 +U8G O3 C6 C8 107.310 3.00 +U8G O3 C6 C9 107.310 3.00 +U8G O3 C6 C10 107.310 3.00 +U8G C8 C6 C9 111.556 1.74 +U8G C8 C6 C10 111.556 1.74 +U8G C9 C6 C10 111.556 1.74 +U8G C6 C8 H16 109.498 1.50 +U8G C6 C8 H17 109.498 1.50 +U8G C6 C8 H18 109.498 1.50 +U8G H16 C8 H17 109.423 1.92 +U8G H16 C8 H18 109.423 1.92 +U8G H17 C8 H18 109.423 1.92 +U8G C6 C9 H19 109.498 1.50 +U8G C6 C9 H20 109.498 1.50 +U8G C6 C9 H21 109.498 1.50 +U8G H19 C9 H20 109.423 1.92 +U8G H19 C9 H21 109.423 1.92 +U8G H20 C9 H21 109.423 1.92 +U8G C6 C10 H22 109.498 1.50 +U8G C6 C10 H23 109.498 1.50 +U8G C6 C10 H24 109.498 1.50 +U8G H22 C10 H23 109.423 1.92 +U8G H22 C10 H24 109.423 1.92 +U8G H23 C10 H24 109.423 1.92 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +U8G const_0 N07 C31 N04 C32 180.000 0.0 1 +U8G const_1 N04 C31 N07 C36 180.000 0.0 1 +U8G sp2_sp2_1 O3 C4 N1 C1 180.000 5.0 2 +U8G sp2_sp2_2 N1 C4 O3 C6 180.000 5.0 2 +U8G sp2_sp3_1 H13 C7 O2 C2 -60.000 20.0 3 +U8G sp2_sp3_2 C8 C6 O3 C4 180.000 20.0 3 +U8G sp3_sp3_1 O3 C6 C8 H16 180.000 10.0 3 +U8G sp3_sp3_2 O3 C6 C9 H19 60.000 10.0 3 +U8G sp3_sp3_3 H22 C10 C6 O3 180.000 10.0 3 +U8G sp2_sp3_3 C42 N04 C32 H1 150.000 20.0 6 +U8G sp2_sp3_4 C40 N07 C36 H4 150.000 20.0 6 +U8G const_2 N07 C40 C42 C43 180.000 0.0 1 +U8G const_3 C42 C40 N07 C36 180.000 0.0 1 +U8G sp2_sp3_5 C40 C42 C43 C1 -90.000 20.0 6 +U8G const_4 C43 C42 N04 C32 0.000 0.0 1 +U8G sp3_sp3_4 C2 C1 C43 C42 180.000 10.0 3 +U8G sp2_sp3_6 C4 N1 C1 C43 0.000 20.0 6 +U8G sp2_sp3_7 O2 C2 C1 C43 0.000 20.0 6 +U8G sp2_sp2_3 C1 C2 O2 C7 180.000 5.0 2 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +U8G chir_1 C1 N1 C2 C43 negative +U8G chir_2 C6 O3 C8 C9 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +U8G plan-5 RH01 0.060 +U8G plan-5 C31 0.060 +U8G plan-5 N07 0.060 +U8G plan-5 N04 0.060 +U8G plan-1 C31 0.020 +U8G plan-1 C32 0.020 +U8G plan-1 C36 0.020 +U8G plan-1 C40 0.020 +U8G plan-1 C42 0.020 +U8G plan-1 C43 0.020 +U8G plan-1 H7 0.020 +U8G plan-1 N04 0.020 +U8G plan-1 N07 0.020 +U8G plan-2 C1 0.020 +U8G plan-2 C2 0.020 +U8G plan-2 O1 0.020 +U8G plan-2 O2 0.020 +U8G plan-3 C1 0.020 +U8G plan-3 C4 0.020 +U8G plan-3 H12 0.020 +U8G plan-3 N1 0.020 +U8G plan-4 C4 0.020 +U8G plan-4 N1 0.020 +U8G plan-4 O3 0.020 +U8G plan-4 O4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +U8G ring-1 C31 NO +U8G ring-1 C40 NO +U8G ring-1 C42 NO +U8G ring-1 N04 NO +U8G ring-1 N07 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +U8G acedrg 311 'dictionary generator' +U8G 'acedrg_database' 12 'data source' +U8G rdkit 2019.09.1 'Chemoinformatics tool' +U8G servalcat 0.4.93 'optimization tool' +U8G metalCoord 0.1.63 'metal coordination analysis' diff --git a/u/UFE.cif b/u/UFE.cif index 4ff885377..6dcc6e235 100644 --- a/u/UFE.cif +++ b/u/UFE.cif @@ -7,229 +7,308 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -UFE UFE 'Fe(III) Uroporphyrin ' NON-POLYMER 97 61 . +UFE UFE "Fe(III) Uroporphyrin" NON-POLYMER 88 60 . data_comp_UFE loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -UFE O4D O O2 0 98.839 26.429 108.546 -UFE CED C C 0.000 97.751 26.661 107.961 -UFE O3D O O 0.000 97.362 26.056 106.928 -UFE CDD C CH2 0.000 96.883 27.725 108.579 -UFE C3D C CR5 0.000 95.626 27.981 107.785 -UFE C2D C CR5 0.000 95.540 28.372 106.362 -UFE CAD C CH2 0.000 96.687 28.577 105.395 -UFE CBD C CH2 0.000 96.897 30.076 105.122 -UFE CCD C C 0.000 95.748 30.587 104.291 -UFE O2D O O 0.000 95.458 29.900 103.289 -UFE O1D O O2 0.000 95.114 31.617 104.633 -UFE C1D C CR56 0.000 94.072 28.498 106.155 -UFE CHD C CR16 0.000 93.475 28.835 104.843 -UFE C4D C CR56 0.000 94.204 27.919 108.224 -UFE CHA C CR16 0.000 93.808 27.602 109.622 -UFE ND N N 0.000 93.331 28.200 107.237 -UFE FE FE FE 0.000 91.251 28.324 107.413 -UFE NA N N 0.000 91.428 28.207 109.491 -UFE C4A C CR56 0.000 90.483 28.498 110.383 -UFE C3A C CR5 0.000 90.882 28.372 111.784 -UFE CAA C CH2 0.000 90.031 28.596 112.978 -UFE CBA C CH2 0.000 89.125 27.393 113.068 -UFE CCA C C 0.000 88.138 27.702 114.173 -UFE O2A O O 0.000 86.922 27.412 114.023 -UFE O1A O O2 0.000 88.574 28.250 115.217 -UFE C2A C CR5 0.000 92.288 27.971 111.704 -UFE CDA C CH2 0.000 93.220 27.661 112.844 -UFE CEA C C 0.000 92.884 26.238 113.254 -UFE O4A O O2 0.000 91.966 26.068 114.102 -UFE O3A O O 0.000 93.518 25.304 112.702 -UFE C1A C CR56 0.000 92.506 27.899 110.230 -UFE NB N N 0.000 89.175 28.519 107.613 -UFE C4B C CR56 0.000 88.255 28.531 106.647 -UFE C3B C CR5 0.000 86.858 28.768 107.128 -UFE CAB C CH2 0.000 85.589 28.820 106.314 -UFE CBB C CH2 0.000 85.709 29.938 105.267 -UFE CCB C C 0.000 85.470 31.331 105.819 -UFE O2B O O2 0.000 84.564 31.499 106.666 -UFE O1B O O 0.000 86.179 32.278 105.388 -UFE C2B C CR5 0.000 87.000 28.944 108.593 -UFE CDB C CH2 0.000 85.893 29.211 109.618 -UFE CEB C C 0.000 86.347 29.447 111.070 -UFE O4B O O 0.000 86.010 30.514 111.654 -UFE O3B O O2 0.000 87.037 28.583 111.671 -UFE C1B C CR56 0.000 88.482 28.793 108.743 -UFE CHB C CR16 0.000 89.125 28.865 110.050 -UFE NC N N 0.000 91.081 28.504 105.345 -UFE C4C C CR56 0.000 92.051 28.756 104.457 -UFE C3C C CR5 0.000 91.571 28.868 103.055 -UFE C2C C CR5 0.000 90.119 28.720 103.205 -UFE CDC C CH2 0.000 88.979 28.677 102.229 -UFE CEC C C 0.000 88.378 27.273 102.426 -UFE O4C O O2 0.000 87.342 27.113 103.129 -UFE O3C O O 0.000 88.952 26.275 101.917 -UFE C1C C CR56 0.000 89.958 28.496 104.648 -UFE CHC C CR16 0.000 88.619 28.342 105.235 -UFE CAC C CH2 0.000 92.342 29.130 101.798 -UFE CBC C CH2 0.000 92.901 27.876 101.169 -UFE CCC C C 0.000 93.243 28.234 99.727 -UFE O1C O O2 0.000 94.343 28.786 99.467 -UFE O2C O O 0.000 92.404 27.984 98.826 -UFE H1 H H 0.000 99.304 25.739 108.088 -UFE H2 H H 0.000 97.459 28.660 108.637 -UFE H3 H H 0.000 96.600 27.404 109.593 -UFE H4 H H 0.000 96.459 28.065 104.449 -UFE H5 H H 0.000 97.606 28.155 105.828 -UFE H6 H H 0.000 97.841 30.223 104.577 -UFE H7 H H 0.000 96.935 30.623 106.076 -UFE H8 H H 0.000 94.406 31.772 104.019 -UFE H9 H H 0.000 94.159 29.178 104.081 -UFE H10 H H 0.000 94.542 27.111 110.243 -UFE H11 H H 0.000 90.653 28.676 113.882 -UFE H12 H H 0.000 89.438 29.514 112.859 -UFE H13 H H 0.000 88.597 27.239 112.115 -UFE H14 H H 0.000 89.707 26.493 113.315 -UFE H15 H H 0.000 87.857 28.391 115.824 -UFE H16 H H 0.000 94.268 27.731 112.516 -UFE H17 H H 0.000 93.050 28.354 113.681 -UFE H18 H H 0.000 91.838 25.138 114.249 -UFE H19 H H 0.000 84.735 29.025 106.976 -UFE H20 H H 0.000 85.437 27.856 105.807 -UFE H21 H H 0.000 84.971 29.749 104.474 -UFE H22 H H 0.000 86.722 29.905 104.840 -UFE H23 H H 0.000 84.519 32.418 106.904 -UFE H24 H H 0.000 85.342 30.105 109.290 -UFE H25 H H 0.000 85.218 28.343 109.615 -UFE H26 H H 0.000 87.222 28.882 112.553 -UFE H27 H H 0.000 88.517 29.235 110.862 -UFE H28 H H 0.000 89.341 28.807 101.198 -UFE H29 H H 0.000 88.237 29.456 102.458 -UFE H30 H H 0.000 87.130 26.188 103.175 -UFE H31 H H 0.000 87.823 28.062 104.561 -UFE H32 H H 0.000 93.178 29.804 102.035 -UFE H33 H H 0.000 91.673 29.616 101.073 -UFE H34 H H 0.000 92.152 27.071 101.194 -UFE H35 H H 0.000 93.805 27.552 101.705 -UFE H36 H H 0.000 94.399 28.957 98.534 +UFE FE FE FE FE 2.00 91.194 28.245 107.396 +UFE O4D O4D O OC -1 98.586 26.637 107.999 +UFE CED CED C C 0 97.415 26.715 108.442 +UFE O3D O3D O O 0 96.748 25.737 108.853 +UFE CDD CDD C CH2 0 96.754 28.088 108.485 +UFE C3D C3D C CR5 0 95.454 28.205 107.736 +UFE C2D C2D C CR5 0 95.342 28.362 106.370 +UFE CAD CAD C CH2 0 96.485 28.452 105.390 +UFE CBD CBD C CH2 0 97.009 29.867 105.158 +UFE CCD CCD C C 0 96.173 30.712 104.203 +UFE O2D O2D O O 0 96.340 30.548 102.976 +UFE O1D O1D O OC -1 95.363 31.526 104.695 +UFE C1D C1D C CR5 0 93.989 28.428 106.080 +UFE CHD CHD C C1 0 93.404 28.588 104.820 +UFE C4D C4D C CR5 0 94.160 28.165 108.244 +UFE CHA CHA C C1 0 93.786 28.025 109.583 +UFE ND ND N NRD5 1 93.265 28.313 107.229 +UFE NA NA N NRD5 -1 91.372 28.245 109.466 +UFE C4A C4A C CR5 0 90.356 28.298 110.372 +UFE C3A C3A C CR5 0 90.866 28.201 111.655 +UFE CAA CAA C CH2 0 90.064 28.214 112.932 +UFE CBA CBA C CH2 0 89.504 26.853 113.339 +UFE CCA CCA C C 0 88.310 26.911 114.289 +UFE O2A O2A O O 0 87.165 26.844 113.795 +UFE O1A O1A O OC -1 88.539 27.023 115.511 +UFE C2A C2A C CR5 0 92.235 28.085 111.538 +UFE CDA CDA C CH2 0 93.193 27.948 112.689 +UFE CEA CEA C C 0 93.293 26.553 113.295 +UFE O4A O4A O OC -1 92.846 26.378 114.453 +UFE O3A O3A O O 0 93.821 25.656 112.597 +UFE C1A C1A C CR5 0 92.524 28.104 110.177 +UFE NB NB N NRD5 1 89.139 28.516 107.585 +UFE C4B C4B C CR5 0 88.236 28.609 106.570 +UFE C3B C3B C CR5 0 86.950 28.643 107.083 +UFE CAB CAB C CH2 0 85.687 28.737 106.261 +UFE CBB CBB C CH2 0 85.344 30.114 105.695 +UFE CCB CCB C C 0 85.357 31.270 106.692 +UFE O2B O2B O OC -1 84.297 31.534 107.298 +UFE O1B O1B O O 0 86.427 31.894 106.850 +UFE C2B C2B C CR5 0 87.068 28.583 108.461 +UFE CDB CDB C CH2 0 85.966 28.589 109.486 +UFE CEB CEB C C 0 85.850 29.850 110.340 +UFE O4B O4B O O 0 86.069 30.964 109.811 +UFE O3B O3B O OC -1 85.535 29.698 111.544 +UFE C1B C1B C CR5 0 88.428 28.510 108.743 +UFE CHB CHB C C1 0 89.011 28.424 110.010 +UFE NC NC N NRD5 -1 91.036 28.584 105.356 +UFE C4C C4C C CR5 0 92.055 28.649 104.454 +UFE C3C C3C C CR5 0 91.542 28.782 103.174 +UFE C2C C2C C CR5 0 90.167 28.792 103.293 +UFE CDC CDC C CH2 0 89.154 28.912 102.188 +UFE CEC CEC C C 0 88.469 27.610 101.786 +UFE O4C O4C O OC -1 87.249 27.481 102.046 +UFE O3C O3C O O 0 89.167 26.739 101.217 +UFE C1C C1C C CR5 0 89.879 28.678 104.648 +UFE CHC CHC C C1 0 88.608 28.645 105.223 +UFE CAC CAC C CH2 0 92.342 28.874 101.898 +UFE CBC CBC C CH2 0 92.674 27.521 101.277 +UFE CCC CCC C C 0 93.171 27.589 99.836 +UFE O1C O1C O OC -1 94.383 27.824 99.645 +UFE O2C O2C O O 0 92.341 27.408 98.921 +UFE H2 H2 H H 0 96.604 28.320 109.429 +UFE H3 H3 H H 0 97.391 28.746 108.126 +UFE H4 H4 H H 0 97.228 27.889 105.697 +UFE H5 H5 H H 0 96.204 28.078 104.526 +UFE H6 H6 H H 0 97.059 30.331 106.026 +UFE H7 H7 H H 0 97.926 29.809 104.803 +UFE H9 H9 H H 0 94.017 28.674 104.106 +UFE H10 H10 H H 0 94.492 27.805 110.172 +UFE H11 H11 H H 0 89.316 28.845 112.838 +UFE H12 H12 H H 0 90.613 28.558 113.668 +UFE H13 H13 H H 0 90.220 26.332 113.770 +UFE H14 H14 H H 0 89.232 26.366 112.527 +UFE H16 H16 H H 0 92.931 28.574 113.402 +UFE H17 H17 H H 0 94.093 28.213 112.393 +UFE H19 H19 H H 0 85.754 28.107 105.510 +UFE H20 H20 H H 0 84.924 28.426 106.793 +UFE H21 H21 H H 0 85.982 30.322 104.974 +UFE H22 H22 H H 0 84.449 30.069 105.288 +UFE H24 H24 H H 0 86.107 27.828 110.094 +UFE H25 H25 H H 0 85.102 28.448 109.042 +UFE H27 H27 H H 0 88.401 28.456 110.732 +UFE H28 H28 H H 0 88.457 29.547 102.469 +UFE H29 H29 H H 0 89.580 29.289 101.387 +UFE H31 H31 H H 0 87.889 28.628 104.607 +UFE H32 H32 H H 0 91.854 29.412 101.238 +UFE H33 H33 H H 0 93.181 29.354 102.071 +UFE H34 H34 H H 0 93.364 27.081 101.826 +UFE H35 H35 H H 0 91.869 26.953 101.304 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +UFE O4D O(CCO) +UFE CED C(CC[5a]HH)(O)2 +UFE O3D O(CCO) +UFE CDD C(C[5a]C[5a]2)(COO)(H)2 +UFE C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +UFE C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +UFE CAD C(C[5a]C[5a]2)(CCHH)(H)2 +UFE CBD C(CC[5a]HH)(COO)(H)2 +UFE CCD C(CCHH)(O)2 +UFE O2D O(CCO) +UFE O1D O(CCO) +UFE C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +UFE CHD C(C[5a]C[5a]N[5a])2(H) +UFE C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +UFE CHA C(C[5a]C[5a]N[5a])2(H) +UFE ND N[5a](C[5a]C[5a]C)2{2|C<4>} +UFE NA N[5a](C[5a]C[5a]C)2{2|C<4>} +UFE C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +UFE C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +UFE CAA C(C[5a]C[5a]2)(CCHH)(H)2 +UFE CBA C(CC[5a]HH)(COO)(H)2 +UFE CCA C(CCHH)(O)2 +UFE O2A O(CCO) +UFE O1A O(CCO) +UFE C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +UFE CDA C(C[5a]C[5a]2)(COO)(H)2 +UFE CEA C(CC[5a]HH)(O)2 +UFE O4A O(CCO) +UFE O3A O(CCO) +UFE C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +UFE NB N[5a](C[5a]C[5a]C)2{2|C<4>} +UFE C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +UFE C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +UFE CAB C(C[5a]C[5a]2)(CCHH)(H)2 +UFE CBB C(CC[5a]HH)(COO)(H)2 +UFE CCB C(CCHH)(O)2 +UFE O2B O(CCO) +UFE O1B O(CCO) +UFE C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +UFE CDB C(C[5a]C[5a]2)(COO)(H)2 +UFE CEB C(CC[5a]HH)(O)2 +UFE O4B O(CCO) +UFE O3B O(CCO) +UFE C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +UFE CHB C(C[5a]C[5a]N[5a])2(H) +UFE NC N[5a](C[5a]C[5a]C)2{2|C<4>} +UFE C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +UFE C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +UFE C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +UFE CDC C(C[5a]C[5a]2)(COO)(H)2 +UFE CEC C(CC[5a]HH)(O)2 +UFE O4C O(CCO) +UFE O3C O(CCO) +UFE C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +UFE CHC C(C[5a]C[5a]N[5a])2(H) +UFE CAC C(C[5a]C[5a]2)(CCHH)(H)2 +UFE CBC C(CC[5a]HH)(COO)(H)2 +UFE CCC C(CCHH)(O)2 +UFE O1C O(CCO) +UFE O2C O(CCO) +UFE H2 H(CC[5a]CH) +UFE H3 H(CC[5a]CH) +UFE H4 H(CC[5a]CH) +UFE H5 H(CC[5a]CH) +UFE H6 H(CCCH) +UFE H7 H(CCCH) +UFE H9 H(CC[5a]2) +UFE H10 H(CC[5a]2) +UFE H11 H(CC[5a]CH) +UFE H12 H(CC[5a]CH) +UFE H13 H(CCCH) +UFE H14 H(CCCH) +UFE H16 H(CC[5a]CH) +UFE H17 H(CC[5a]CH) +UFE H19 H(CC[5a]CH) +UFE H20 H(CC[5a]CH) +UFE H21 H(CCCH) +UFE H22 H(CCCH) +UFE H24 H(CC[5a]CH) +UFE H25 H(CC[5a]CH) +UFE H27 H(CC[5a]2) +UFE H28 H(CC[5a]CH) +UFE H29 H(CC[5a]CH) +UFE H31 H(CC[5a]2) +UFE H32 H(CC[5a]CH) +UFE H33 H(CC[5a]CH) +UFE H34 H(CCCH) +UFE H35 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -UFE O2C CCC DOUB 1.211 0.019 1.211 0.019 -UFE O1C CCC SING 1.311 0.019 1.311 0.019 -UFE CCC CBC SING 1.500 0.012 1.500 0.012 -UFE CBC CAC SING 1.523 0.011 1.523 0.011 -UFE CAC C3C SING 1.505 0.013 1.505 0.013 -UFE O3C CEC DOUB 1.211 0.019 1.211 0.019 -UFE CDC CEC SING 1.506 0.010 1.506 0.010 -UFE CDC C2C SING 1.496 0.010 1.496 0.010 -UFE CEC O4C SING 1.311 0.019 1.311 0.019 -UFE C3C C2C DOUB 1.362 0.013 1.362 0.013 -UFE C3C C4C SING 1.446 0.016 1.446 0.016 -UFE C2C C1C SING 1.446 0.016 1.446 0.016 -UFE O2D CCD DOUB 1.211 0.019 1.211 0.019 -UFE CCD O1D SING 1.311 0.019 1.311 0.019 -UFE CCD CBD SING 1.500 0.012 1.500 0.012 -UFE C4C CHD DOUB 1.382 0.019 1.382 0.019 -UFE C4C NC SING 1.382 0.010 1.382 0.010 -UFE C1C CHC DOUB 1.382 0.019 1.382 0.019 -UFE C1C NC SING 1.382 0.010 1.382 0.010 -UFE CHD C1D SING 1.382 0.019 1.382 0.019 -UFE CBD CAD SING 1.523 0.011 1.523 0.011 -UFE CHC C4B SING 1.382 0.019 1.382 0.019 -UFE CBB CCB SING 1.500 0.012 1.500 0.012 -UFE CBB CAB SING 1.523 0.011 1.523 0.011 -UFE NC FE SING 2.039 0.020 2.039 0.020 -UFE O1B CCB DOUB 1.211 0.019 1.211 0.019 -UFE CAD C2D SING 1.505 0.013 1.505 0.013 -UFE CCB O2B SING 1.311 0.019 1.311 0.019 -UFE C1D C2D SING 1.446 0.016 1.446 0.016 -UFE C1D ND DOUB 1.382 0.010 1.382 0.010 -UFE CAB C3B SING 1.505 0.013 1.505 0.013 -UFE C2D C3D DOUB 1.362 0.013 1.362 0.013 -UFE C4B C3B SING 1.446 0.016 1.446 0.016 -UFE C4B NB DOUB 1.382 0.010 1.382 0.010 -UFE O3D CED DOUB 1.211 0.019 1.211 0.019 -UFE C3B C2B DOUB 1.362 0.013 1.362 0.013 -UFE ND FE SING 2.039 0.020 2.039 0.020 -UFE ND C4D SING 1.382 0.010 1.382 0.010 -UFE FE NB SING 2.039 0.020 2.039 0.020 -UFE FE NA SING 2.039 0.020 2.039 0.020 -UFE NB C1B SING 1.382 0.010 1.382 0.010 -UFE C3D C4D SING 1.446 0.016 1.446 0.016 -UFE C3D CDD SING 1.496 0.010 1.496 0.010 -UFE CED O4D SING 1.311 0.019 1.311 0.019 -UFE CED CDD SING 1.506 0.010 1.506 0.010 -UFE C4D CHA DOUB 1.382 0.019 1.382 0.019 -UFE C2B C1B SING 1.446 0.016 1.446 0.016 -UFE C2B CDB SING 1.496 0.010 1.496 0.010 -UFE C1B CHB DOUB 1.382 0.019 1.382 0.019 -UFE NA C1A SING 1.382 0.010 1.382 0.010 -UFE NA C4A SING 1.382 0.010 1.382 0.010 -UFE CDB CEB SING 1.506 0.010 1.506 0.010 -UFE CHA C1A SING 1.382 0.019 1.382 0.019 -UFE CHB C4A SING 1.382 0.019 1.382 0.019 -UFE C1A C2A DOUB 1.446 0.016 1.446 0.016 -UFE C4A C3A DOUB 1.446 0.016 1.446 0.016 -UFE CEB O4B DOUB 1.211 0.019 1.211 0.019 -UFE CEB O3B SING 1.311 0.019 1.311 0.019 -UFE C2A C3A SING 1.362 0.013 1.362 0.013 -UFE C2A CDA SING 1.496 0.010 1.496 0.010 -UFE C3A CAA SING 1.505 0.013 1.505 0.013 -UFE O3A CEA DOUB 1.211 0.019 1.211 0.019 -UFE CDA CEA SING 1.506 0.010 1.506 0.010 -UFE CAA CBA SING 1.523 0.011 1.523 0.011 -UFE CBA CCA SING 1.500 0.012 1.500 0.012 -UFE CEA O4A SING 1.311 0.019 1.311 0.019 -UFE O2A CCA DOUB 1.211 0.019 1.211 0.019 -UFE CCA O1A SING 1.311 0.019 1.311 0.019 -UFE O4D H1 SING 0.970 0.012 0.888 0.020 -UFE CDD H2 SING 1.089 0.010 0.989 0.020 -UFE CDD H3 SING 1.089 0.010 0.989 0.020 -UFE CAD H4 SING 1.089 0.010 0.982 0.017 -UFE CAD H5 SING 1.089 0.010 0.982 0.017 -UFE CBD H6 SING 1.089 0.010 0.978 0.020 -UFE CBD H7 SING 1.089 0.010 0.978 0.020 -UFE O1D H8 SING 0.970 0.012 0.888 0.020 -UFE CHD H9 SING 1.082 0.013 0.948 0.020 -UFE CHA H10 SING 1.082 0.013 0.948 0.020 -UFE CAA H11 SING 1.089 0.010 0.982 0.017 -UFE CAA H12 SING 1.089 0.010 0.982 0.017 -UFE CBA H13 SING 1.089 0.010 0.978 0.020 -UFE CBA H14 SING 1.089 0.010 0.978 0.020 -UFE O1A H15 SING 0.970 0.012 0.888 0.020 -UFE CDA H16 SING 1.089 0.010 0.989 0.020 -UFE CDA H17 SING 1.089 0.010 0.989 0.020 -UFE O4A H18 SING 0.970 0.012 0.888 0.020 -UFE CAB H19 SING 1.089 0.010 0.982 0.017 -UFE CAB H20 SING 1.089 0.010 0.982 0.017 -UFE CBB H21 SING 1.089 0.010 0.978 0.020 -UFE CBB H22 SING 1.089 0.010 0.978 0.020 -UFE O2B H23 SING 0.970 0.012 0.888 0.020 -UFE CDB H24 SING 1.089 0.010 0.989 0.020 -UFE CDB H25 SING 1.089 0.010 0.989 0.020 -UFE O3B H26 SING 0.970 0.012 0.888 0.020 -UFE CHB H27 SING 1.082 0.013 0.948 0.020 -UFE CDC H28 SING 1.089 0.010 0.989 0.020 -UFE CDC H29 SING 1.089 0.010 0.989 0.020 -UFE O4C H30 SING 0.970 0.012 0.888 0.020 -UFE CHC H31 SING 1.082 0.013 0.948 0.020 -UFE CAC H32 SING 1.089 0.010 0.982 0.017 -UFE CAC H33 SING 1.089 0.010 0.982 0.017 -UFE CBC H34 SING 1.089 0.010 0.978 0.020 -UFE CBC H35 SING 1.089 0.010 0.978 0.020 -UFE O1C H36 SING 0.970 0.012 0.888 0.020 +UFE NC FE SINGLE n 1.9 0.06 1.9 0.06 +UFE ND FE SINGLE n 1.9 0.06 1.9 0.06 +UFE FE NB SINGLE n 1.9 0.06 1.9 0.06 +UFE FE NA SINGLE n 1.9 0.06 1.9 0.06 +UFE CCC O2C DOUBLE n 1.249 0.0161 1.249 0.0161 +UFE CCC O1C SINGLE n 1.249 0.0161 1.249 0.0161 +UFE CBC CCC SINGLE n 1.526 0.0100 1.526 0.0100 +UFE CAC CBC SINGLE n 1.526 0.0100 1.526 0.0100 +UFE C3C CAC SINGLE n 1.502 0.0100 1.502 0.0100 +UFE CEC O3C DOUBLE n 1.253 0.0138 1.253 0.0138 +UFE CDC CEC SINGLE n 1.524 0.0124 1.524 0.0124 +UFE C2C CDC SINGLE n 1.498 0.0100 1.498 0.0100 +UFE CEC O4C SINGLE n 1.253 0.0138 1.253 0.0138 +UFE C3C C2C SINGLE y 1.372 0.0200 1.372 0.0200 +UFE C4C C3C DOUBLE y 1.374 0.0147 1.374 0.0147 +UFE C2C C1C DOUBLE y 1.385 0.0129 1.385 0.0129 +UFE CCD O2D DOUBLE n 1.249 0.0161 1.249 0.0161 +UFE CCD O1D SINGLE n 1.249 0.0161 1.249 0.0161 +UFE CBD CCD SINGLE n 1.526 0.0100 1.526 0.0100 +UFE CHD C4C SINGLE n 1.393 0.0200 1.393 0.0200 +UFE NC C4C SINGLE y 1.350 0.0200 1.350 0.0200 +UFE C1C CHC SINGLE n 1.393 0.0200 1.393 0.0200 +UFE NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +UFE C1D CHD DOUBLE n 1.393 0.0200 1.393 0.0200 +UFE CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +UFE C4B CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +UFE CBB CCB SINGLE n 1.526 0.0100 1.526 0.0100 +UFE CAB CBB SINGLE n 1.526 0.0100 1.526 0.0100 +UFE CCB O1B DOUBLE n 1.249 0.0161 1.249 0.0161 +UFE C2D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +UFE CCB O2B SINGLE n 1.249 0.0161 1.249 0.0161 +UFE C2D C1D SINGLE y 1.374 0.0147 1.374 0.0147 +UFE C1D ND SINGLE y 1.350 0.0200 1.350 0.0200 +UFE C3B CAB SINGLE n 1.502 0.0100 1.502 0.0100 +UFE C3D C2D DOUBLE y 1.373 0.0200 1.373 0.0200 +UFE C4B C3B SINGLE y 1.374 0.0147 1.374 0.0147 +UFE NB C4B SINGLE y 1.350 0.0200 1.350 0.0200 +UFE CED O3D DOUBLE n 1.253 0.0138 1.253 0.0138 +UFE C3B C2B DOUBLE y 1.372 0.0200 1.372 0.0200 +UFE C4D ND DOUBLE y 1.350 0.0200 1.350 0.0200 +UFE NB C1B DOUBLE y 1.350 0.0200 1.350 0.0200 +UFE C3D C4D SINGLE y 1.385 0.0129 1.385 0.0129 +UFE CDD C3D SINGLE n 1.498 0.0100 1.498 0.0100 +UFE O4D CED SINGLE n 1.253 0.0138 1.253 0.0138 +UFE CED CDD SINGLE n 1.524 0.0124 1.524 0.0124 +UFE C4D CHA SINGLE n 1.393 0.0200 1.393 0.0200 +UFE C2B C1B SINGLE y 1.385 0.0129 1.385 0.0129 +UFE C2B CDB SINGLE n 1.498 0.0100 1.498 0.0100 +UFE C1B CHB SINGLE n 1.393 0.0200 1.393 0.0200 +UFE NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +UFE NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +UFE CDB CEB SINGLE n 1.524 0.0124 1.524 0.0124 +UFE CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +UFE C4A CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +UFE C2A C1A SINGLE y 1.385 0.0129 1.385 0.0129 +UFE C4A C3A SINGLE y 1.374 0.0147 1.374 0.0147 +UFE CEB O4B DOUBLE n 1.253 0.0138 1.253 0.0138 +UFE CEB O3B SINGLE n 1.253 0.0138 1.253 0.0138 +UFE C3A C2A DOUBLE y 1.372 0.0200 1.372 0.0200 +UFE C2A CDA SINGLE n 1.498 0.0100 1.498 0.0100 +UFE C3A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +UFE CEA O3A DOUBLE n 1.253 0.0138 1.253 0.0138 +UFE CDA CEA SINGLE n 1.524 0.0124 1.524 0.0124 +UFE CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +UFE CBA CCA SINGLE n 1.526 0.0100 1.526 0.0100 +UFE CEA O4A SINGLE n 1.253 0.0138 1.253 0.0138 +UFE CCA O2A DOUBLE n 1.249 0.0161 1.249 0.0161 +UFE CCA O1A SINGLE n 1.249 0.0161 1.249 0.0161 +UFE CDD H2 SINGLE n 1.092 0.0100 0.984 0.0100 +UFE CDD H3 SINGLE n 1.092 0.0100 0.984 0.0100 +UFE CAD H4 SINGLE n 1.092 0.0100 0.983 0.0149 +UFE CAD H5 SINGLE n 1.092 0.0100 0.983 0.0149 +UFE CBD H6 SINGLE n 1.092 0.0100 0.985 0.0125 +UFE CBD H7 SINGLE n 1.092 0.0100 0.985 0.0125 +UFE CHD H9 SINGLE n 1.085 0.0150 0.948 0.0107 +UFE CHA H10 SINGLE n 1.085 0.0150 0.948 0.0107 +UFE CAA H11 SINGLE n 1.092 0.0100 0.983 0.0149 +UFE CAA H12 SINGLE n 1.092 0.0100 0.983 0.0149 +UFE CBA H13 SINGLE n 1.092 0.0100 0.985 0.0125 +UFE CBA H14 SINGLE n 1.092 0.0100 0.985 0.0125 +UFE CDA H16 SINGLE n 1.092 0.0100 0.984 0.0100 +UFE CDA H17 SINGLE n 1.092 0.0100 0.984 0.0100 +UFE CAB H19 SINGLE n 1.092 0.0100 0.983 0.0149 +UFE CAB H20 SINGLE n 1.092 0.0100 0.983 0.0149 +UFE CBB H21 SINGLE n 1.092 0.0100 0.985 0.0125 +UFE CBB H22 SINGLE n 1.092 0.0100 0.985 0.0125 +UFE CDB H24 SINGLE n 1.092 0.0100 0.984 0.0100 +UFE CDB H25 SINGLE n 1.092 0.0100 0.984 0.0100 +UFE CHB H27 SINGLE n 1.085 0.0150 0.948 0.0107 +UFE CDC H28 SINGLE n 1.092 0.0100 0.984 0.0100 +UFE CDC H29 SINGLE n 1.092 0.0100 0.984 0.0100 +UFE CHC H31 SINGLE n 1.085 0.0150 0.948 0.0107 +UFE CAC H32 SINGLE n 1.092 0.0100 0.983 0.0149 +UFE CAC H33 SINGLE n 1.092 0.0100 0.983 0.0149 +UFE CBC H34 SINGLE n 1.092 0.0100 0.985 0.0125 +UFE CBC H35 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -238,188 +317,180 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -UFE CED O4D H1 110.447 3.00 -UFE O3D CED O4D 122.995 1.34 -UFE O3D CED CDD 123.498 2.53 -UFE O4D CED CDD 113.507 2.44 -UFE C3D CDD CED 114.038 1.94 -UFE C3D CDD H2 109.271 1.35 -UFE C3D CDD H3 109.271 1.35 -UFE CED CDD H2 107.890 2.00 -UFE CED CDD H3 107.890 2.00 -UFE H2 CDD H3 107.712 0.90 -UFE C2D C3D C4D 107.161 0.75 -UFE C2D C3D CDD 127.323 2.25 -UFE C4D C3D CDD 125.516 0.99 -UFE CAD C2D C1D 125.328 0.97 -UFE CAD C2D C3D 127.511 1.94 -UFE C1D C2D C3D 107.161 0.75 -UFE CBD CAD C2D 113.577 0.19 -UFE CBD CAD H4 109.002 1.44 -UFE CBD CAD H5 109.002 1.44 -UFE C2D CAD H4 108.929 0.59 -UFE C2D CAD H5 108.929 0.59 -UFE H4 CAD H5 107.813 0.92 -UFE CCD CBD CAD 113.874 1.88 -UFE CCD CBD H6 108.528 0.87 -UFE CCD CBD H7 108.528 0.87 -UFE CAD CBD H6 108.801 1.64 -UFE CAD CBD H7 108.801 1.64 -UFE H6 CBD H7 107.724 1.61 -UFE O2D CCD O1D 122.931 1.34 -UFE O2D CCD CBD 123.754 1.42 -UFE O1D CCD CBD 113.315 1.57 -UFE CCD O1D H8 110.447 3.00 -UFE CHD C1D C2D 129.955 1.03 -UFE CHD C1D ND 120.386 0.83 -UFE C2D C1D ND 109.658 0.74 -UFE C4C CHD C1D 124.711 1.50 -UFE C4C CHD H9 117.644 0.74 -UFE C1D CHD H9 117.644 0.74 -UFE ND C4D C3D 109.658 0.74 -UFE ND C4D CHA 120.386 0.83 -UFE C3D C4D CHA 129.955 1.03 -UFE C4D CHA C1A 124.711 1.50 -UFE C4D CHA H10 117.644 0.74 -UFE C1A CHA H10 117.644 0.74 -UFE C1D ND FE 118.172 3.00 -UFE C1D ND C4D 106.361 0.24 -UFE FE ND C4D 118.172 3.00 -UFE NC FE ND 90.000 3.00 -UFE NC FE NB 90.000 3.00 -UFE NC FE NA 180.000 3.00 -UFE ND FE NB 180.000 3.00 -UFE ND FE NA 90.000 3.00 -UFE NB FE NA 90.000 3.00 -UFE FE NA C1A 118.172 3.00 -UFE FE NA C4A 118.172 3.00 -UFE C1A NA C4A 106.361 0.24 -UFE NA C4A CHB 120.386 0.83 -UFE NA C4A C3A 109.658 0.74 -UFE CHB C4A C3A 129.955 1.03 -UFE C4A C3A C2A 107.161 0.75 -UFE C4A C3A CAA 125.328 0.97 -UFE C2A C3A CAA 127.511 1.94 -UFE C3A CAA CBA 113.577 0.19 -UFE C3A CAA H11 108.929 0.59 -UFE C3A CAA H12 108.929 0.59 -UFE CBA CAA H11 109.002 1.44 -UFE CBA CAA H12 109.002 1.44 -UFE H11 CAA H12 107.813 0.92 -UFE CAA CBA CCA 113.874 1.88 -UFE CAA CBA H13 108.801 1.64 -UFE CAA CBA H14 108.801 1.64 -UFE CCA CBA H13 108.528 0.87 -UFE CCA CBA H14 108.528 0.87 -UFE H13 CBA H14 107.724 1.61 -UFE CBA CCA O2A 123.754 1.42 -UFE CBA CCA O1A 113.315 1.57 -UFE O2A CCA O1A 122.931 1.34 -UFE CCA O1A H15 110.447 3.00 -UFE C1A C2A C3A 107.161 0.75 -UFE C1A C2A CDA 125.516 0.99 -UFE C3A C2A CDA 127.323 2.25 -UFE C2A CDA CEA 114.038 1.94 -UFE C2A CDA H16 109.271 1.35 -UFE C2A CDA H17 109.271 1.35 -UFE CEA CDA H16 107.890 2.00 -UFE CEA CDA H17 107.890 2.00 -UFE H16 CDA H17 107.712 0.90 -UFE O3A CEA CDA 123.498 2.53 -UFE O3A CEA O4A 122.995 1.34 -UFE CDA CEA O4A 113.507 2.44 -UFE CEA O4A H18 110.447 3.00 -UFE NA C1A CHA 120.386 0.83 -UFE NA C1A C2A 109.658 0.74 -UFE CHA C1A C2A 129.955 1.03 -UFE C4B NB FE 118.172 3.00 -UFE C4B NB C1B 106.361 0.24 -UFE FE NB C1B 118.172 3.00 -UFE CHC C4B C3B 129.955 1.03 -UFE CHC C4B NB 120.386 0.83 -UFE C3B C4B NB 109.658 0.74 -UFE CAB C3B C4B 125.328 0.97 -UFE CAB C3B C2B 127.511 1.94 -UFE C4B C3B C2B 107.161 0.75 -UFE CBB CAB C3B 113.577 0.19 -UFE CBB CAB H19 109.002 1.44 -UFE CBB CAB H20 109.002 1.44 -UFE C3B CAB H19 108.929 0.59 -UFE C3B CAB H20 108.929 0.59 -UFE H19 CAB H20 107.813 0.92 -UFE CCB CBB CAB 113.874 1.88 -UFE CCB CBB H21 108.528 0.87 -UFE CCB CBB H22 108.528 0.87 -UFE CAB CBB H21 108.801 1.64 -UFE CAB CBB H22 108.801 1.64 -UFE H21 CBB H22 107.724 1.61 -UFE CBB CCB O1B 123.754 1.42 -UFE CBB CCB O2B 113.315 1.57 -UFE O1B CCB O2B 122.931 1.34 -UFE CCB O2B H23 110.447 3.00 -UFE C3B C2B C1B 107.161 0.75 -UFE C3B C2B CDB 127.323 2.25 -UFE C1B C2B CDB 125.516 0.99 -UFE C2B CDB CEB 114.038 1.94 -UFE C2B CDB H24 109.271 1.35 -UFE C2B CDB H25 109.271 1.35 -UFE CEB CDB H24 107.890 2.00 -UFE CEB CDB H25 107.890 2.00 -UFE H24 CDB H25 107.712 0.90 -UFE CDB CEB O4B 123.498 2.53 -UFE CDB CEB O3B 113.507 2.44 -UFE O4B CEB O3B 122.995 1.34 -UFE CEB O3B H26 110.447 3.00 -UFE NB C1B C2B 109.658 0.74 -UFE NB C1B CHB 120.386 0.83 -UFE C2B C1B CHB 129.955 1.03 -UFE C1B CHB C4A 124.711 1.50 -UFE C1B CHB H27 117.644 0.74 -UFE C4A CHB H27 117.644 0.74 -UFE C4C NC C1C 106.361 0.24 -UFE C4C NC FE 118.172 3.00 -UFE C1C NC FE 118.172 3.00 -UFE C3C C4C CHD 129.955 1.03 -UFE C3C C4C NC 109.658 0.74 -UFE CHD C4C NC 120.386 0.83 -UFE CAC C3C C2C 127.511 1.94 -UFE CAC C3C C4C 125.328 0.97 -UFE C2C C3C C4C 107.161 0.75 -UFE CDC C2C C3C 127.323 2.25 -UFE CDC C2C C1C 125.516 0.99 -UFE C3C C2C C1C 107.161 0.75 -UFE CEC CDC C2C 114.038 1.94 -UFE CEC CDC H28 107.890 2.00 -UFE CEC CDC H29 107.890 2.00 -UFE C2C CDC H28 109.271 1.35 -UFE C2C CDC H29 109.271 1.35 -UFE H28 CDC H29 107.712 0.90 -UFE O3C CEC CDC 123.498 2.53 -UFE O3C CEC O4C 122.995 1.34 -UFE CDC CEC O4C 113.507 2.44 -UFE CEC O4C H30 110.447 3.00 -UFE C2C C1C CHC 129.955 1.03 -UFE C2C C1C NC 109.658 0.74 -UFE CHC C1C NC 120.386 0.83 -UFE C1C CHC C4B 124.711 1.50 -UFE C1C CHC H31 117.644 0.74 -UFE C4B CHC H31 117.644 0.74 -UFE CBC CAC C3C 113.577 0.19 -UFE CBC CAC H32 109.002 1.44 -UFE CBC CAC H33 109.002 1.44 -UFE C3C CAC H32 108.929 0.59 -UFE C3C CAC H33 108.929 0.59 -UFE H32 CAC H33 107.813 0.92 -UFE CCC CBC CAC 113.874 1.88 -UFE CCC CBC H34 108.528 0.87 -UFE CCC CBC H35 108.528 0.87 -UFE CAC CBC H34 108.801 1.64 -UFE CAC CBC H35 108.801 1.64 -UFE H34 CBC H35 107.724 1.61 -UFE O2C CCC O1C 122.931 1.34 -UFE O2C CCC CBC 123.754 1.42 -UFE O1C CCC CBC 113.315 1.57 -UFE CCC O1C H36 110.447 3.00 +UFE FE NC C4C 127.3755 5.0 +UFE FE NC C1C 127.3755 5.0 +UFE FE ND C1D 127.3755 5.0 +UFE FE ND C4D 127.3755 5.0 +UFE FE NB C4B 127.3755 5.0 +UFE FE NB C1B 127.3755 5.0 +UFE FE NA C1A 127.3755 5.0 +UFE FE NA C4A 127.3755 5.0 +UFE O3D CED O4D 124.552 2.16 +UFE O3D CED CDD 117.716 3.00 +UFE O4D CED CDD 117.716 3.00 +UFE C3D CDD CED 115.773 1.50 +UFE C3D CDD H2 108.892 1.50 +UFE C3D CDD H3 108.892 1.50 +UFE CED CDD H2 108.334 1.50 +UFE CED CDD H3 108.334 1.50 +UFE H2 CDD H3 107.858 1.50 +UFE C2D C3D C4D 108.632 3.00 +UFE C2D C3D CDD 124.054 3.00 +UFE C4D C3D CDD 127.313 3.00 +UFE CAD C2D C1D 126.016 3.00 +UFE CAD C2D C3D 125.352 3.00 +UFE C1D C2D C3D 108.632 3.00 +UFE CBD CAD C2D 113.932 3.00 +UFE CBD CAD H4 108.631 1.50 +UFE CBD CAD H5 108.631 1.50 +UFE C2D CAD H4 109.001 1.50 +UFE C2D CAD H5 109.001 1.50 +UFE H4 CAD H5 107.419 2.31 +UFE CCD CBD CAD 114.716 3.00 +UFE CCD CBD H6 108.586 1.50 +UFE CCD CBD H7 108.586 1.50 +UFE CAD CBD H6 108.790 1.50 +UFE CAD CBD H7 108.790 1.50 +UFE H6 CBD H7 107.505 1.50 +UFE O2D CCD O1D 124.063 1.82 +UFE O2D CCD CBD 117.968 3.00 +UFE O1D CCD CBD 117.968 3.00 +UFE CHD C1D C2D 128.506 3.00 +UFE CHD C1D ND 122.751 3.00 +UFE C2D C1D ND 108.743 1.50 +UFE C4C CHD C1D 124.237 3.00 +UFE C4C CHD H9 117.882 3.00 +UFE C1D CHD H9 117.882 3.00 +UFE ND C4D C3D 108.743 1.50 +UFE ND C4D CHA 122.751 3.00 +UFE C3D C4D CHA 128.506 3.00 +UFE C4D CHA C1A 124.237 3.00 +UFE C4D CHA H10 117.882 3.00 +UFE C1A CHA H10 117.882 3.00 +UFE C1D ND C4D 105.249 3.00 +UFE C1A NA C4A 105.249 3.00 +UFE NA C4A CHB 122.751 3.00 +UFE NA C4A C3A 108.743 1.50 +UFE CHB C4A C3A 128.506 3.00 +UFE C4A C3A C2A 108.632 3.00 +UFE C4A C3A CAA 126.016 3.00 +UFE C2A C3A CAA 125.352 3.00 +UFE C3A CAA CBA 113.932 3.00 +UFE C3A CAA H11 109.001 1.50 +UFE C3A CAA H12 109.001 1.50 +UFE CBA CAA H11 108.631 1.50 +UFE CBA CAA H12 108.631 1.50 +UFE H11 CAA H12 107.419 2.31 +UFE CAA CBA CCA 114.716 3.00 +UFE CAA CBA H13 108.790 1.50 +UFE CAA CBA H14 108.790 1.50 +UFE CCA CBA H13 108.586 1.50 +UFE CCA CBA H14 108.586 1.50 +UFE H13 CBA H14 107.505 1.50 +UFE CBA CCA O2A 117.968 3.00 +UFE CBA CCA O1A 117.968 3.00 +UFE O2A CCA O1A 124.063 1.82 +UFE C1A C2A C3A 108.632 3.00 +UFE C1A C2A CDA 127.313 3.00 +UFE C3A C2A CDA 124.054 3.00 +UFE C2A CDA CEA 115.773 1.50 +UFE C2A CDA H16 108.892 1.50 +UFE C2A CDA H17 108.892 1.50 +UFE CEA CDA H16 108.334 1.50 +UFE CEA CDA H17 108.334 1.50 +UFE H16 CDA H17 107.858 1.50 +UFE O3A CEA CDA 117.724 3.00 +UFE O3A CEA O4A 124.544 2.16 +UFE CDA CEA O4A 117.716 3.00 +UFE NA C1A CHA 122.751 3.00 +UFE NA C1A C2A 108.743 1.50 +UFE CHA C1A C2A 128.506 3.00 +UFE C4B NB C1B 105.249 3.00 +UFE CHC C4B C3B 128.506 3.00 +UFE CHC C4B NB 122.751 3.00 +UFE C3B C4B NB 108.743 1.50 +UFE CAB C3B C4B 126.016 3.00 +UFE CAB C3B C2B 125.352 3.00 +UFE C4B C3B C2B 108.632 3.00 +UFE CBB CAB C3B 113.932 3.00 +UFE CBB CAB H19 108.631 1.50 +UFE CBB CAB H20 108.631 1.50 +UFE C3B CAB H19 109.001 1.50 +UFE C3B CAB H20 109.001 1.50 +UFE H19 CAB H20 107.419 2.31 +UFE CCB CBB CAB 114.716 3.00 +UFE CCB CBB H21 108.586 1.50 +UFE CCB CBB H22 108.586 1.50 +UFE CAB CBB H21 108.790 1.50 +UFE CAB CBB H22 108.790 1.50 +UFE H21 CBB H22 107.505 1.50 +UFE CBB CCB O1B 117.968 3.00 +UFE CBB CCB O2B 117.968 3.00 +UFE O1B CCB O2B 124.063 1.82 +UFE C3B C2B C1B 108.632 3.00 +UFE C3B C2B CDB 124.054 3.00 +UFE C1B C2B CDB 127.313 3.00 +UFE C2B CDB CEB 115.773 1.50 +UFE C2B CDB H24 108.892 1.50 +UFE C2B CDB H25 108.892 1.50 +UFE CEB CDB H24 108.334 1.50 +UFE CEB CDB H25 108.334 1.50 +UFE H24 CDB H25 107.858 1.50 +UFE CDB CEB O4B 117.724 3.00 +UFE CDB CEB O3B 117.716 3.00 +UFE O4B CEB O3B 124.544 2.16 +UFE NB C1B C2B 108.743 1.50 +UFE NB C1B CHB 122.751 3.00 +UFE C2B C1B CHB 128.506 3.00 +UFE C1B CHB C4A 124.237 3.00 +UFE C1B CHB H27 117.882 3.00 +UFE C4A CHB H27 117.882 3.00 +UFE C4C NC C1C 105.249 3.00 +UFE C3C C4C CHD 128.506 3.00 +UFE C3C C4C NC 108.743 1.50 +UFE CHD C4C NC 122.751 3.00 +UFE CAC C3C C2C 125.352 3.00 +UFE CAC C3C C4C 126.016 3.00 +UFE C2C C3C C4C 108.632 3.00 +UFE CDC C2C C3C 124.054 3.00 +UFE CDC C2C C1C 127.313 3.00 +UFE C3C C2C C1C 108.632 3.00 +UFE CEC CDC C2C 115.773 1.50 +UFE CEC CDC H28 108.334 1.50 +UFE CEC CDC H29 108.334 1.50 +UFE C2C CDC H28 108.892 1.50 +UFE C2C CDC H29 108.892 1.50 +UFE H28 CDC H29 107.858 1.50 +UFE O3C CEC CDC 117.724 3.00 +UFE O3C CEC O4C 124.544 2.16 +UFE CDC CEC O4C 117.716 3.00 +UFE C2C C1C CHC 128.506 3.00 +UFE C2C C1C NC 108.743 1.50 +UFE CHC C1C NC 122.751 3.00 +UFE C1C CHC C4B 124.237 3.00 +UFE C1C CHC H31 117.882 3.00 +UFE C4B CHC H31 117.882 3.00 +UFE CBC CAC C3C 113.932 3.00 +UFE CBC CAC H32 108.631 1.50 +UFE CBC CAC H33 108.631 1.50 +UFE C3C CAC H32 109.001 1.50 +UFE C3C CAC H33 109.001 1.50 +UFE H32 CAC H33 107.419 2.31 +UFE CCC CBC CAC 114.716 3.00 +UFE CCC CBC H34 108.586 1.50 +UFE CCC CBC H35 108.586 1.50 +UFE CAC CBC H34 108.790 1.50 +UFE CAC CBC H35 108.790 1.50 +UFE H34 CBC H35 107.505 1.50 +UFE O2C CCC O1C 124.063 1.82 +UFE O2C CCC CBC 117.968 3.00 +UFE O1C CCC CBC 117.968 3.00 +UFE NC FE NB 87.8 5.52 +UFE NC FE ND 87.8 5.52 +UFE NC FE NA 157.26 7.8 +UFE NB FE ND 157.26 7.8 +UFE NB FE NA 87.8 5.52 +UFE ND FE NA 87.8 5.52 loop_ _chem_comp_tor.comp_id @@ -431,376 +502,152 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -UFE sp2_sp2_1 CHA C1A NA FE 0.000 5.00 2 -UFE P_sp2_sp2_1 CHA C1A NA C4A 180.000 10.00 2 -UFE sp2_sp2_2 C2A C1A NA FE 180.000 5.00 2 -UFE P_sp2_sp2_2 C2A C1A NA C4A 0.000 10.00 2 -UFE P_sp2_sp2_3 NA C1A C2A C3A 0.000 10.00 2 -UFE P_sp2_sp2_4 NA C1A C2A CDA 180.000 10.00 2 -UFE P_sp2_sp2_5 CHA C1A C2A C3A 180.000 10.00 2 -UFE P_sp2_sp2_6 CHA C1A C2A CDA 0.000 10.00 2 -UFE P_sp2_sp2_7 C1A C2A C3A C4A 0.000 10.00 2 -UFE P_sp2_sp2_8 C1A C2A C3A CAA 180.000 10.00 2 -UFE P_sp2_sp2_9 CDA C2A C3A C4A 180.000 10.00 2 -UFE P_sp2_sp2_10 CDA C2A C3A CAA 0.000 10.00 2 -UFE P_sp2_sp2_11 C2A C3A C4A NA 0.000 10.00 2 -UFE P_sp2_sp2_12 C2A C3A C4A CHB 180.000 10.00 2 -UFE P_sp2_sp2_13 CAA C3A C4A NA 180.000 10.00 2 -UFE P_sp2_sp2_14 CAA C3A C4A CHB 0.000 10.00 2 -UFE P_sp2_sp2_15 C3D C4D ND C1D 0.000 10.00 2 -UFE sp2_sp2_3 C3D C4D ND FE 180.000 5.00 2 -UFE P_sp2_sp2_16 CHA C4D ND C1D 180.000 10.00 2 -UFE sp2_sp2_4 CHA C4D ND FE 0.000 5.00 2 -UFE other_tor_1 NC FE ND C1D 0.000 10.00 1 -UFE other_tor_2 NC FE ND C4D 180.000 10.00 1 -UFE other_tor_3 NC FE NA C1A 90.000 10.00 1 -UFE other_tor_4 NC FE NA C4A -90.000 10.00 1 -UFE sp2_sp2_5 CHA C1A NA FE 0.000 5.00 2 -UFE P_sp2_sp2_17 CHA C1A NA C4A 180.000 10.00 2 -UFE sp2_sp2_6 C2A C1A NA FE 180.000 5.00 2 -UFE P_sp2_sp2_18 C2A C1A NA C4A 0.000 10.00 2 -UFE sp2_sp2_7 NA C1A CHA C4D 0.000 5.00 2 -UFE sp2_sp2_8 NA C1A CHA H10 180.000 5.00 2 -UFE sp2_sp2_9 C2A C1A CHA C4D 180.000 5.00 2 -UFE sp2_sp2_10 C2A C1A CHA H10 0.000 5.00 2 -UFE sp2_sp2_11 CHC C4B NB FE 0.000 5.00 2 -UFE P_sp2_sp2_19 CHC C4B NB C1B 180.000 10.00 2 -UFE sp2_sp2_12 C3B C4B NB FE 180.000 5.00 2 -UFE P_sp2_sp2_20 C3B C4B NB C1B 0.000 10.00 2 -UFE P_sp2_sp2_21 C2B C3B C4B NB 0.000 10.00 2 -UFE P_sp2_sp2_22 C2B C3B C4B CHC 180.000 10.00 2 -UFE P_sp2_sp2_23 CAB C3B C4B NB 180.000 10.00 2 -UFE P_sp2_sp2_24 CAB C3B C4B CHC 0.000 10.00 2 -UFE P_sp2_sp2_25 C1B C2B C3B C4B 0.000 10.00 2 -UFE P_sp2_sp2_26 C1B C2B C3B CAB 180.000 10.00 2 -UFE P_sp2_sp2_27 CDB C2B C3B C4B 180.000 10.00 2 -UFE P_sp2_sp2_28 CDB C2B C3B CAB 0.000 10.00 2 -UFE P_sp2_sp2_29 NB C1B C2B C3B 0.000 10.00 2 -UFE P_sp2_sp2_30 NB C1B C2B CDB 180.000 10.00 2 -UFE P_sp2_sp2_31 CHB C1B C2B C3B 180.000 10.00 2 -UFE P_sp2_sp2_32 CHB C1B C2B CDB 0.000 10.00 2 -UFE other_tor_5 NC FE NB C4B 0.000 10.00 1 -UFE other_tor_6 NC FE NB C1B 180.000 10.00 1 -UFE P_sp2_sp2_33 C2B C1B NB C4B 0.000 10.00 2 -UFE sp2_sp2_13 C2B C1B NB FE 180.000 5.00 2 -UFE P_sp2_sp2_34 CHB C1B NB C4B 180.000 10.00 2 -UFE sp2_sp2_14 CHB C1B NB FE 0.000 5.00 2 -UFE sp2_sp2_15 NB C1B CHB C4A 0.000 5.00 2 -UFE sp2_sp2_16 NB C1B CHB H27 180.000 5.00 2 -UFE sp2_sp2_17 C2B C1B CHB C4A 180.000 5.00 2 -UFE sp2_sp2_18 C2B C1B CHB H27 0.000 5.00 2 -UFE sp2_sp2_19 NA C4A CHB C1B 0.000 5.00 2 -UFE sp2_sp2_20 NA C4A CHB H27 180.000 5.00 2 -UFE sp2_sp2_21 C3A C4A CHB C1B 180.000 5.00 2 -UFE sp2_sp2_22 C3A C4A CHB H27 0.000 5.00 2 -UFE sp2_sp2_23 CHB C4A NA FE 0.000 5.00 2 -UFE P_sp2_sp2_35 CHB C4A NA C1A 180.000 10.00 2 -UFE sp2_sp2_24 C3A C4A NA FE 180.000 5.00 2 -UFE P_sp2_sp2_36 C3A C4A NA C1A 0.000 10.00 2 -UFE P_sp2_sp2_37 C3C C4C NC C1C 0.000 10.00 2 -UFE sp2_sp2_25 C3C C4C NC FE 180.000 5.00 2 -UFE P_sp2_sp2_38 CHD C4C NC C1C 180.000 10.00 2 -UFE sp2_sp2_26 CHD C4C NC FE 0.000 5.00 2 -UFE P_sp2_sp2_39 C2C C3C C4C NC 0.000 10.00 2 -UFE P_sp2_sp2_40 C2C C3C C4C CHD 180.000 10.00 2 -UFE P_sp2_sp2_41 CAC C3C C4C NC 180.000 10.00 2 -UFE P_sp2_sp2_42 CAC C3C C4C CHD 0.000 10.00 2 -UFE P_sp2_sp2_43 C1C C2C C3C C4C 0.000 10.00 2 -UFE P_sp2_sp2_44 C1C C2C C3C CAC 180.000 10.00 2 -UFE P_sp2_sp2_45 CDC C2C C3C C4C 180.000 10.00 2 -UFE P_sp2_sp2_46 CDC C2C C3C CAC 0.000 10.00 2 -UFE P_sp2_sp2_47 NC C1C C2C C3C 0.000 10.00 2 -UFE P_sp2_sp2_48 NC C1C C2C CDC 180.000 10.00 2 -UFE P_sp2_sp2_49 CHC C1C C2C C3C 180.000 10.00 2 -UFE P_sp2_sp2_50 CHC C1C C2C CDC 0.000 10.00 2 -UFE other_tor_7 ND FE NC C4C 0.000 10.00 1 -UFE other_tor_8 ND FE NC C1C 180.000 10.00 1 -UFE P_sp2_sp2_51 C2C C1C NC C4C 0.000 10.00 2 -UFE sp2_sp2_27 C2C C1C NC FE 180.000 5.00 2 -UFE P_sp2_sp2_52 CHC C1C NC C4C 180.000 10.00 2 -UFE sp2_sp2_28 CHC C1C NC FE 0.000 5.00 2 -UFE sp2_sp2_29 NC C1C CHC C4B 0.000 5.00 2 -UFE sp2_sp2_30 NC C1C CHC H31 180.000 5.00 2 -UFE sp2_sp2_31 C2C C1C CHC C4B 180.000 5.00 2 -UFE sp2_sp2_32 C2C C1C CHC H31 0.000 5.00 2 -UFE sp2_sp2_33 NB C4B CHC C1C 0.000 5.00 2 -UFE sp2_sp2_34 NB C4B CHC H31 180.000 5.00 2 -UFE sp2_sp2_35 C3B C4B CHC C1C 180.000 5.00 2 -UFE sp2_sp2_36 C3B C4B CHC H31 0.000 5.00 2 -UFE sp2_sp2_37 CHC C4B NB FE 0.000 5.00 2 -UFE P_sp2_sp2_53 CHC C4B NB C1B 180.000 10.00 2 -UFE sp2_sp2_38 C3B C4B NB FE 180.000 5.00 2 -UFE P_sp2_sp2_54 C3B C4B NB C1B 0.000 10.00 2 -UFE P_sp2_sp2_55 C1D C2D C3D C4D 0.000 10.00 2 -UFE P_sp2_sp2_56 C1D C2D C3D CDD 180.000 10.00 2 -UFE P_sp2_sp2_57 CAD C2D C3D C4D 180.000 10.00 2 -UFE P_sp2_sp2_58 CAD C2D C3D CDD 0.000 10.00 2 -UFE P_sp2_sp2_59 ND C1D C2D C3D 0.000 10.00 2 -UFE P_sp2_sp2_60 ND C1D C2D CAD 180.000 10.00 2 -UFE P_sp2_sp2_61 CHD C1D C2D C3D 180.000 10.00 2 -UFE P_sp2_sp2_62 CHD C1D C2D CAD 0.000 10.00 2 -UFE sp2_sp2_39 CHD C1D ND FE 0.000 5.00 2 -UFE P_sp2_sp2_63 CHD C1D ND C4D 180.000 10.00 2 -UFE sp2_sp2_40 C2D C1D ND FE 180.000 5.00 2 -UFE P_sp2_sp2_64 C2D C1D ND C4D 0.000 10.00 2 -UFE P_sp2_sp2_65 C3D C4D ND C1D 0.000 10.00 2 -UFE sp2_sp2_41 C3D C4D ND FE 180.000 5.00 2 -UFE P_sp2_sp2_66 CHA C4D ND C1D 180.000 10.00 2 -UFE sp2_sp2_42 CHA C4D ND FE 0.000 5.00 2 -UFE sp2_sp2_43 ND C1D CHD C4C 0.000 5.00 2 -UFE sp2_sp2_44 ND C1D CHD H9 180.000 5.00 2 -UFE sp2_sp2_45 C2D C1D CHD C4C 180.000 5.00 2 -UFE sp2_sp2_46 C2D C1D CHD H9 0.000 5.00 2 -UFE sp2_sp2_47 NC C4C CHD C1D 0.000 5.00 2 -UFE sp2_sp2_48 NC C4C CHD H9 180.000 5.00 2 -UFE sp2_sp2_49 C3C C4C CHD C1D 180.000 5.00 2 -UFE sp2_sp2_50 C3C C4C CHD H9 0.000 5.00 2 -UFE P_sp2_sp2_67 C3C C4C NC C1C 0.000 10.00 2 -UFE sp2_sp2_51 C3C C4C NC FE 180.000 5.00 2 -UFE P_sp2_sp2_68 CHD C4C NC C1C 180.000 10.00 2 -UFE sp2_sp2_52 CHD C4C NC FE 0.000 5.00 2 -UFE other_tor_9 ND FE NC C4C 0.000 10.00 1 -UFE other_tor_10 ND FE NC C1C 180.000 10.00 1 -UFE other_tor_11 NC FE ND C1D 0.000 10.00 1 -UFE other_tor_12 NC FE ND C4D 180.000 10.00 1 -UFE sp2_sp2_53 O2C CCC O1C H36 180.000 5.00 2 -UFE sp2_sp2_54 CBC CCC O1C H36 0.000 5.00 2 -UFE sp2_sp3_1 O2C CCC CBC H34 0.000 10.00 6 -UFE sp2_sp3_2 O2C CCC CBC CAC 120.000 10.00 6 -UFE sp2_sp3_3 O2C CCC CBC H35 -120.000 10.00 6 -UFE sp2_sp3_4 O1C CCC CBC H34 180.000 10.00 6 -UFE sp2_sp3_5 O1C CCC CBC CAC -60.000 10.00 6 -UFE sp2_sp3_6 O1C CCC CBC H35 60.000 10.00 6 -UFE sp3_sp3_1 C3C CAC CBC CCC 180.000 10.00 3 -UFE sp3_sp3_2 C3C CAC CBC H34 -60.000 10.00 3 -UFE sp3_sp3_3 C3C CAC CBC H35 60.000 10.00 3 -UFE sp3_sp3_4 H32 CAC CBC CCC 60.000 10.00 3 -UFE sp3_sp3_5 H32 CAC CBC H34 180.000 10.00 3 -UFE sp3_sp3_6 H32 CAC CBC H35 -60.000 10.00 3 -UFE sp3_sp3_7 H33 CAC CBC CCC -60.000 10.00 3 -UFE sp3_sp3_8 H33 CAC CBC H34 60.000 10.00 3 -UFE sp3_sp3_9 H33 CAC CBC H35 180.000 10.00 3 -UFE sp2_sp3_7 C2C C3C CAC H32 150.000 10.00 6 -UFE sp2_sp3_8 C2C C3C CAC CBC -90.000 10.00 6 -UFE sp2_sp3_9 C2C C3C CAC H33 30.000 10.00 6 -UFE sp2_sp3_10 C4C C3C CAC H32 -30.000 10.00 6 -UFE sp2_sp3_11 C4C C3C CAC CBC 90.000 10.00 6 -UFE sp2_sp3_12 C4C C3C CAC H33 -150.000 10.00 6 -UFE sp2_sp3_13 O3C CEC CDC H28 0.000 10.00 6 -UFE sp2_sp3_14 O3C CEC CDC C2C 120.000 10.00 6 -UFE sp2_sp3_15 O3C CEC CDC H29 -120.000 10.00 6 -UFE sp2_sp3_16 O4C CEC CDC H28 180.000 10.00 6 -UFE sp2_sp3_17 O4C CEC CDC C2C -60.000 10.00 6 -UFE sp2_sp3_18 O4C CEC CDC H29 60.000 10.00 6 -UFE sp2_sp3_19 C3C C2C CDC H28 150.000 10.00 6 -UFE sp2_sp3_20 C3C C2C CDC CEC -90.000 10.00 6 -UFE sp2_sp3_21 C3C C2C CDC H29 30.000 10.00 6 -UFE sp2_sp3_22 C1C C2C CDC H28 -30.000 10.00 6 -UFE sp2_sp3_23 C1C C2C CDC CEC 90.000 10.00 6 -UFE sp2_sp3_24 C1C C2C CDC H29 -150.000 10.00 6 -UFE sp2_sp2_55 O3C CEC O4C H30 180.000 5.00 2 -UFE sp2_sp2_56 CDC CEC O4C H30 0.000 5.00 2 -UFE sp2_sp2_57 O2D CCD O1D H8 180.000 5.00 2 -UFE sp2_sp2_58 CBD CCD O1D H8 0.000 5.00 2 -UFE sp2_sp3_25 O2D CCD CBD H6 0.000 10.00 6 -UFE sp2_sp3_26 O2D CCD CBD CAD 120.000 10.00 6 -UFE sp2_sp3_27 O2D CCD CBD H7 -120.000 10.00 6 -UFE sp2_sp3_28 O1D CCD CBD H6 180.000 10.00 6 -UFE sp2_sp3_29 O1D CCD CBD CAD -60.000 10.00 6 -UFE sp2_sp3_30 O1D CCD CBD H7 60.000 10.00 6 -UFE sp3_sp3_10 C2D CAD CBD CCD 180.000 10.00 3 -UFE sp3_sp3_11 C2D CAD CBD H6 -60.000 10.00 3 -UFE sp3_sp3_12 C2D CAD CBD H7 60.000 10.00 3 -UFE sp3_sp3_13 H4 CAD CBD CCD 60.000 10.00 3 -UFE sp3_sp3_14 H4 CAD CBD H6 180.000 10.00 3 -UFE sp3_sp3_15 H4 CAD CBD H7 -60.000 10.00 3 -UFE sp3_sp3_16 H5 CAD CBD CCD -60.000 10.00 3 -UFE sp3_sp3_17 H5 CAD CBD H6 60.000 10.00 3 -UFE sp3_sp3_18 H5 CAD CBD H7 180.000 10.00 3 -UFE sp2_sp3_31 O1B CCB CBB H21 0.000 10.00 6 -UFE sp2_sp3_32 O1B CCB CBB CAB 120.000 10.00 6 -UFE sp2_sp3_33 O1B CCB CBB H22 -120.000 10.00 6 -UFE sp2_sp3_34 O2B CCB CBB H21 180.000 10.00 6 -UFE sp2_sp3_35 O2B CCB CBB CAB -60.000 10.00 6 -UFE sp2_sp3_36 O2B CCB CBB H22 60.000 10.00 6 -UFE sp3_sp3_19 C3B CAB CBB CCB 180.000 10.00 3 -UFE sp3_sp3_20 C3B CAB CBB H21 -60.000 10.00 3 -UFE sp3_sp3_21 C3B CAB CBB H22 60.000 10.00 3 -UFE sp3_sp3_22 H19 CAB CBB CCB 60.000 10.00 3 -UFE sp3_sp3_23 H19 CAB CBB H21 180.000 10.00 3 -UFE sp3_sp3_24 H19 CAB CBB H22 -60.000 10.00 3 -UFE sp3_sp3_25 H20 CAB CBB CCB -60.000 10.00 3 -UFE sp3_sp3_26 H20 CAB CBB H21 60.000 10.00 3 -UFE sp3_sp3_27 H20 CAB CBB H22 180.000 10.00 3 -UFE sp2_sp3_37 C1D C2D CAD H4 150.000 10.00 6 -UFE sp2_sp3_38 C1D C2D CAD CBD -90.000 10.00 6 -UFE sp2_sp3_39 C1D C2D CAD H5 30.000 10.00 6 -UFE sp2_sp3_40 C3D C2D CAD H4 -30.000 10.00 6 -UFE sp2_sp3_41 C3D C2D CAD CBD 90.000 10.00 6 -UFE sp2_sp3_42 C3D C2D CAD H5 -150.000 10.00 6 -UFE sp2_sp2_59 CBB CCB O2B H23 180.000 5.00 2 -UFE sp2_sp2_60 O1B CCB O2B H23 0.000 5.00 2 -UFE sp2_sp3_43 C4B C3B CAB H19 150.000 10.00 6 -UFE sp2_sp3_44 C4B C3B CAB CBB -90.000 10.00 6 -UFE sp2_sp3_45 C4B C3B CAB H20 30.000 10.00 6 -UFE sp2_sp3_46 C2B C3B CAB H19 -30.000 10.00 6 -UFE sp2_sp3_47 C2B C3B CAB CBB 90.000 10.00 6 -UFE sp2_sp3_48 C2B C3B CAB H20 -150.000 10.00 6 -UFE P_sp2_sp2_69 C2D C3D C4D ND 0.000 10.00 2 -UFE P_sp2_sp2_70 C2D C3D C4D CHA 180.000 10.00 2 -UFE P_sp2_sp2_71 CDD C3D C4D ND 180.000 10.00 2 -UFE P_sp2_sp2_72 CDD C3D C4D CHA 0.000 10.00 2 -UFE sp2_sp3_49 C2D C3D CDD H2 150.000 10.00 6 -UFE sp2_sp3_50 C2D C3D CDD CED -90.000 10.00 6 -UFE sp2_sp3_51 C2D C3D CDD H3 30.000 10.00 6 -UFE sp2_sp3_52 C4D C3D CDD H2 -30.000 10.00 6 -UFE sp2_sp3_53 C4D C3D CDD CED 90.000 10.00 6 -UFE sp2_sp3_54 C4D C3D CDD H3 -150.000 10.00 6 -UFE sp2_sp2_61 O3D CED O4D H1 180.000 5.00 2 -UFE sp2_sp2_62 CDD CED O4D H1 0.000 5.00 2 -UFE sp2_sp3_55 O3D CED CDD H2 0.000 10.00 6 -UFE sp2_sp3_56 O3D CED CDD C3D 120.000 10.00 6 -UFE sp2_sp3_57 O3D CED CDD H3 -120.000 10.00 6 -UFE sp2_sp3_58 O4D CED CDD H2 180.000 10.00 6 -UFE sp2_sp3_59 O4D CED CDD C3D -60.000 10.00 6 -UFE sp2_sp3_60 O4D CED CDD H3 60.000 10.00 6 -UFE sp2_sp2_63 ND C4D CHA C1A 0.000 5.00 2 -UFE sp2_sp2_64 ND C4D CHA H10 180.000 5.00 2 -UFE sp2_sp2_65 C3D C4D CHA C1A 180.000 5.00 2 -UFE sp2_sp2_66 C3D C4D CHA H10 0.000 5.00 2 -UFE sp2_sp3_61 C3B C2B CDB H24 150.000 10.00 6 -UFE sp2_sp3_62 C3B C2B CDB CEB -90.000 10.00 6 -UFE sp2_sp3_63 C3B C2B CDB H25 30.000 10.00 6 -UFE sp2_sp3_64 C1B C2B CDB H24 -30.000 10.00 6 -UFE sp2_sp3_65 C1B C2B CDB CEB 90.000 10.00 6 -UFE sp2_sp3_66 C1B C2B CDB H25 -150.000 10.00 6 -UFE sp2_sp3_67 O4B CEB CDB H24 0.000 10.00 6 -UFE sp2_sp3_68 O4B CEB CDB C2B 120.000 10.00 6 -UFE sp2_sp3_69 O4B CEB CDB H25 -120.000 10.00 6 -UFE sp2_sp3_70 O3B CEB CDB H24 180.000 10.00 6 -UFE sp2_sp3_71 O3B CEB CDB C2B -60.000 10.00 6 -UFE sp2_sp3_72 O3B CEB CDB H25 60.000 10.00 6 -UFE sp2_sp2_67 CDB CEB O3B H26 180.000 5.00 2 -UFE sp2_sp2_68 O4B CEB O3B H26 0.000 5.00 2 -UFE sp2_sp3_73 C1A C2A CDA H16 150.000 10.00 6 -UFE sp2_sp3_74 C1A C2A CDA CEA -90.000 10.00 6 -UFE sp2_sp3_75 C1A C2A CDA H17 30.000 10.00 6 -UFE sp2_sp3_76 C3A C2A CDA H16 -30.000 10.00 6 -UFE sp2_sp3_77 C3A C2A CDA CEA 90.000 10.00 6 -UFE sp2_sp3_78 C3A C2A CDA H17 -150.000 10.00 6 -UFE sp2_sp3_79 C4A C3A CAA H11 150.000 10.00 6 -UFE sp2_sp3_80 C4A C3A CAA CBA -90.000 10.00 6 -UFE sp2_sp3_81 C4A C3A CAA H12 30.000 10.00 6 -UFE sp2_sp3_82 C2A C3A CAA H11 -30.000 10.00 6 -UFE sp2_sp3_83 C2A C3A CAA CBA 90.000 10.00 6 -UFE sp2_sp3_84 C2A C3A CAA H12 -150.000 10.00 6 -UFE sp2_sp3_85 O3A CEA CDA H16 0.000 10.00 6 -UFE sp2_sp3_86 O3A CEA CDA C2A 120.000 10.00 6 -UFE sp2_sp3_87 O3A CEA CDA H17 -120.000 10.00 6 -UFE sp2_sp3_88 O4A CEA CDA H16 180.000 10.00 6 -UFE sp2_sp3_89 O4A CEA CDA C2A -60.000 10.00 6 -UFE sp2_sp3_90 O4A CEA CDA H17 60.000 10.00 6 -UFE sp3_sp3_28 C3A CAA CBA CCA 180.000 10.00 3 -UFE sp3_sp3_29 C3A CAA CBA H13 -60.000 10.00 3 -UFE sp3_sp3_30 C3A CAA CBA H14 60.000 10.00 3 -UFE sp3_sp3_31 H11 CAA CBA CCA 60.000 10.00 3 -UFE sp3_sp3_32 H11 CAA CBA H13 180.000 10.00 3 -UFE sp3_sp3_33 H11 CAA CBA H14 -60.000 10.00 3 -UFE sp3_sp3_34 H12 CAA CBA CCA -60.000 10.00 3 -UFE sp3_sp3_35 H12 CAA CBA H13 60.000 10.00 3 -UFE sp3_sp3_36 H12 CAA CBA H14 180.000 10.00 3 -UFE sp2_sp3_91 O2A CCA CBA H13 0.000 10.00 6 -UFE sp2_sp3_92 O2A CCA CBA CAA 120.000 10.00 6 -UFE sp2_sp3_93 O2A CCA CBA H14 -120.000 10.00 6 -UFE sp2_sp3_94 O1A CCA CBA H13 180.000 10.00 6 -UFE sp2_sp3_95 O1A CCA CBA CAA -60.000 10.00 6 -UFE sp2_sp3_96 O1A CCA CBA H14 60.000 10.00 6 -UFE sp2_sp2_69 O3A CEA O4A H18 180.000 5.00 2 -UFE sp2_sp2_70 CDA CEA O4A H18 0.000 5.00 2 -UFE sp2_sp2_71 CBA CCA O1A H15 180.000 5.00 2 -UFE sp2_sp2_72 O2A CCA O1A H15 0.000 5.00 2 +UFE sp2_sp2_1 C2D C1D CHD C4C 180.000 5.0 2 +UFE const_0 CHD C1D ND C4D 180.000 0.0 1 +UFE sp2_sp2_2 C3C C4C CHD C1D 180.000 5.0 2 +UFE sp2_sp2_3 ND C4D CHA C1A 0.000 5.0 2 +UFE const_1 CHA C4D ND C1D 180.000 0.0 1 +UFE sp2_sp2_4 NA C1A CHA C4D 0.000 5.0 2 +UFE const_2 CHB C4A NA C1A 180.000 0.0 1 +UFE const_3 CHA C1A NA C4A 180.000 0.0 1 +UFE const_4 CAA C3A C4A CHB 0.000 0.0 1 +UFE sp2_sp2_5 NA C4A CHB C1B 0.000 5.0 2 +UFE sp2_sp3_1 C4A C3A CAA CBA -90.000 20.0 6 +UFE const_5 CDA C2A C3A CAA 0.000 0.0 1 +UFE sp3_sp3_1 C3A CAA CBA CCA 180.000 10.0 3 +UFE sp2_sp3_2 O3D CED CDD C3D 120.000 20.0 6 +UFE sp2_sp3_3 O2A CCA CBA CAA 120.000 20.0 6 +UFE sp2_sp3_4 C1A C2A CDA CEA -90.000 20.0 6 +UFE const_6 CHA C1A C2A CDA 0.000 0.0 1 +UFE sp2_sp3_5 O3A CEA CDA C2A 120.000 20.0 6 +UFE const_7 CHC C4B NB C1B 180.000 0.0 1 +UFE const_8 CHB C1B NB C4B 180.000 0.0 1 +UFE const_9 CAB C3B C4B CHC 0.000 0.0 1 +UFE sp2_sp2_6 C3B C4B CHC C1C 180.000 5.0 2 +UFE sp2_sp3_6 C4B C3B CAB CBB -90.000 20.0 6 +UFE const_10 CDB C2B C3B CAB 0.000 0.0 1 +UFE sp3_sp3_2 C3B CAB CBB CCB 180.000 10.0 3 +UFE sp2_sp3_7 O1B CCB CBB CAB 120.000 20.0 6 +UFE sp2_sp3_8 C3B C2B CDB CEB -90.000 20.0 6 +UFE const_11 CHB C1B C2B CDB 0.000 0.0 1 +UFE sp2_sp3_9 O4B CEB CDB C2B 120.000 20.0 6 +UFE sp2_sp3_10 C2D C3D CDD CED -90.000 20.0 6 +UFE sp2_sp2_7 NB C1B CHB C4A 0.000 5.0 2 +UFE const_12 CHD C4C NC C1C 180.000 0.0 1 +UFE const_13 CHC C1C NC C4C 180.000 0.0 1 +UFE const_14 CAC C3C C4C CHD 0.000 0.0 1 +UFE const_15 CDC C2C C3C CAC 0.000 0.0 1 +UFE sp2_sp3_11 C2C C3C CAC CBC -90.000 20.0 6 +UFE sp2_sp3_12 C3C C2C CDC CEC -90.000 20.0 6 +UFE const_16 CHC C1C C2C CDC 0.000 0.0 1 +UFE sp2_sp3_13 O3C CEC CDC C2C 120.000 20.0 6 +UFE const_17 CDD C3D C4D CHA 0.000 0.0 1 +UFE const_18 CAD C2D C3D CDD 0.000 0.0 1 +UFE sp2_sp2_8 C2C C1C CHC C4B 180.000 5.0 2 +UFE sp3_sp3_3 C3C CAC CBC CCC 180.000 10.0 3 +UFE sp2_sp3_14 O2C CCC CBC CAC 120.000 20.0 6 +UFE const_19 CHD C1D C2D CAD 0.000 0.0 1 +UFE sp2_sp3_15 C1D C2D CAD CBD -90.000 20.0 6 +UFE sp3_sp3_4 C2D CAD CBD CCD 180.000 10.0 3 +UFE sp2_sp3_16 O2D CCD CBD CAD 120.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -UFE plan-1 CDD 0.020 -UFE plan-1 CED 0.020 -UFE plan-1 O3D 0.020 -UFE plan-1 O4D 0.020 -UFE plan-2 CBD 0.020 -UFE plan-2 CCD 0.020 -UFE plan-2 O1D 0.020 -UFE plan-2 O2D 0.020 -UFE plan-3 C1D 0.020 -UFE plan-3 C4C 0.020 -UFE plan-3 CHD 0.020 -UFE plan-3 H9 0.020 -UFE plan-4 C1A 0.020 -UFE plan-4 C4D 0.020 -UFE plan-4 CHA 0.020 -UFE plan-4 H10 0.020 -UFE plan-5 C1D 0.020 -UFE plan-5 C2D 0.020 -UFE plan-5 C3D 0.020 -UFE plan-5 C4D 0.020 -UFE plan-5 CAD 0.020 -UFE plan-5 CDD 0.020 -UFE plan-5 CHA 0.020 -UFE plan-5 CHD 0.020 -UFE plan-5 ND 0.020 -UFE plan-6 CBA 0.020 -UFE plan-6 CCA 0.020 -UFE plan-6 O1A 0.020 -UFE plan-6 O2A 0.020 -UFE plan-7 CDA 0.020 -UFE plan-7 CEA 0.020 -UFE plan-7 O3A 0.020 -UFE plan-7 O4A 0.020 -UFE plan-8 C1A 0.020 -UFE plan-8 C2A 0.020 -UFE plan-8 C3A 0.020 -UFE plan-8 C4A 0.020 -UFE plan-8 CAA 0.020 -UFE plan-8 CDA 0.020 -UFE plan-8 CHA 0.020 -UFE plan-8 CHB 0.020 -UFE plan-8 NA 0.020 -UFE plan-9 CBB 0.020 -UFE plan-9 CCB 0.020 -UFE plan-9 O1B 0.020 -UFE plan-9 O2B 0.020 -UFE plan-10 CDB 0.020 -UFE plan-10 CEB 0.020 -UFE plan-10 O3B 0.020 -UFE plan-10 O4B 0.020 -UFE plan-11 C1B 0.020 -UFE plan-11 C2B 0.020 -UFE plan-11 C3B 0.020 -UFE plan-11 C4B 0.020 -UFE plan-11 CAB 0.020 -UFE plan-11 CDB 0.020 -UFE plan-11 CHB 0.020 -UFE plan-11 CHC 0.020 -UFE plan-11 NB 0.020 -UFE plan-12 C1B 0.020 -UFE plan-12 C4A 0.020 -UFE plan-12 CHB 0.020 -UFE plan-12 H27 0.020 -UFE plan-13 CDC 0.020 -UFE plan-13 CEC 0.020 -UFE plan-13 O3C 0.020 -UFE plan-13 O4C 0.020 -UFE plan-14 C1C 0.020 -UFE plan-14 C2C 0.020 -UFE plan-14 C3C 0.020 -UFE plan-14 C4C 0.020 -UFE plan-14 CAC 0.020 +UFE plan-17 FE 0.060 +UFE plan-17 NC 0.060 +UFE plan-17 C4C 0.060 +UFE plan-17 C1C 0.060 +UFE plan-18 FE 0.060 +UFE plan-18 ND 0.060 +UFE plan-18 C1D 0.060 +UFE plan-18 C4D 0.060 +UFE plan-19 FE 0.060 +UFE plan-19 NB 0.060 +UFE plan-19 C4B 0.060 +UFE plan-19 C1B 0.060 +UFE plan-20 FE 0.060 +UFE plan-20 NA 0.060 +UFE plan-20 C1A 0.060 +UFE plan-20 C4A 0.060 +UFE plan-1 C1D 0.020 +UFE plan-1 C2D 0.020 +UFE plan-1 C3D 0.020 +UFE plan-1 C4D 0.020 +UFE plan-1 CAD 0.020 +UFE plan-1 CDD 0.020 +UFE plan-1 CHA 0.020 +UFE plan-1 CHD 0.020 +UFE plan-1 ND 0.020 +UFE plan-2 C1A 0.020 +UFE plan-2 C2A 0.020 +UFE plan-2 C3A 0.020 +UFE plan-2 C4A 0.020 +UFE plan-2 CAA 0.020 +UFE plan-2 CDA 0.020 +UFE plan-2 CHA 0.020 +UFE plan-2 CHB 0.020 +UFE plan-2 NA 0.020 +UFE plan-3 C1B 0.020 +UFE plan-3 C2B 0.020 +UFE plan-3 C3B 0.020 +UFE plan-3 C4B 0.020 +UFE plan-3 CAB 0.020 +UFE plan-3 CDB 0.020 +UFE plan-3 CHB 0.020 +UFE plan-3 CHC 0.020 +UFE plan-3 NB 0.020 +UFE plan-4 C1C 0.020 +UFE plan-4 C2C 0.020 +UFE plan-4 C3C 0.020 +UFE plan-4 C4C 0.020 +UFE plan-4 CAC 0.020 +UFE plan-4 CDC 0.020 +UFE plan-4 CHC 0.020 +UFE plan-4 CHD 0.020 +UFE plan-4 NC 0.020 +UFE plan-5 CDD 0.020 +UFE plan-5 CED 0.020 +UFE plan-5 O3D 0.020 +UFE plan-5 O4D 0.020 +UFE plan-6 CBD 0.020 +UFE plan-6 CCD 0.020 +UFE plan-6 O1D 0.020 +UFE plan-6 O2D 0.020 +UFE plan-7 C1D 0.020 +UFE plan-7 C4C 0.020 +UFE plan-7 CHD 0.020 +UFE plan-7 H9 0.020 +UFE plan-8 C1A 0.020 +UFE plan-8 C4D 0.020 +UFE plan-8 CHA 0.020 +UFE plan-8 H10 0.020 +UFE plan-9 CBA 0.020 +UFE plan-9 CCA 0.020 +UFE plan-9 O1A 0.020 +UFE plan-9 O2A 0.020 +UFE plan-10 CDA 0.020 +UFE plan-10 CEA 0.020 +UFE plan-10 O3A 0.020 +UFE plan-10 O4A 0.020 +UFE plan-11 CBB 0.020 +UFE plan-11 CCB 0.020 +UFE plan-11 O1B 0.020 +UFE plan-11 O2B 0.020 +UFE plan-12 CDB 0.020 +UFE plan-12 CEB 0.020 +UFE plan-12 O3B 0.020 +UFE plan-12 O4B 0.020 +UFE plan-13 C1B 0.020 +UFE plan-13 C4A 0.020 +UFE plan-13 CHB 0.020 +UFE plan-13 H27 0.020 UFE plan-14 CDC 0.020 -UFE plan-14 CHC 0.020 -UFE plan-14 CHD 0.020 -UFE plan-14 NC 0.020 +UFE plan-14 CEC 0.020 +UFE plan-14 O3C 0.020 +UFE plan-14 O4C 0.020 UFE plan-15 C1C 0.020 UFE plan-15 C4B 0.020 UFE plan-15 CHC 0.020 @@ -809,3 +656,40 @@ UFE plan-16 CBC 0.020 UFE plan-16 CCC 0.020 UFE plan-16 O1C 0.020 UFE plan-16 O2C 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +UFE ring-1 C3D YES +UFE ring-1 C2D YES +UFE ring-1 C1D YES +UFE ring-1 C4D YES +UFE ring-1 ND YES +UFE ring-2 NA YES +UFE ring-2 C4A YES +UFE ring-2 C3A YES +UFE ring-2 C2A YES +UFE ring-2 C1A YES +UFE ring-3 NB YES +UFE ring-3 C4B YES +UFE ring-3 C3B YES +UFE ring-3 C2B YES +UFE ring-3 C1B YES +UFE ring-4 NC YES +UFE ring-4 C4C YES +UFE ring-4 C3C YES +UFE ring-4 C2C YES +UFE ring-4 C1C YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +UFE acedrg 311 'dictionary generator' +UFE 'acedrg_database' 12 'data source' +UFE rdkit 2019.09.1 'Chemoinformatics tool' +UFE servalcat 0.4.93 'optimization tool' +UFE metalCoord 0.1.63 'metal coordination analysis' diff --git a/u/UFF.cif b/u/UFF.cif new file mode 100644 index 000000000..fbd138718 --- /dev/null +++ b/u/UFF.cif @@ -0,0 +1,107 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +UFF UFF "FE(7)-S(7) CLUSTER" NON-POLYMER 7 0 . + +data_comp_UFF +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +UFF FE2 FE2 FE FE 0.00 -20.079 -6.897 60.151 +UFF FE3 FE3 FE FE 0.00 -20.805 -9.084 59.205 +UFF FE4 FE4 FE FE 0.00 -20.416 -7.142 57.695 +UFF S1 S1 S S -2.00 -18.647 -5.826 58.584 +UFF S2A S2A S S -2.00 -19.274 -8.959 61.019 +UFF S4A S4A S S -2.00 -22.260 -7.187 59.216 +UFF S3A S3A S S -2.00 -19.818 -9.353 57.059 +UFF FE5 FE5 FE FE 0.00 -18.277 -5.777 56.280 +UFF FE6 FE6 FE FE 0.00 -17.494 -3.829 57.863 +UFF FE7 FE7 FE FE 0.00 -15.881 -4.880 55.672 +UFF FE8 FE8 FE FE 0.00 -16.479 -6.255 57.833 +UFF S2B S2B S S -2.00 -17.951 -3.696 55.520 +UFF S3B S3B S S -2.00 -15.181 -4.431 57.913 +UFF S4B S4B S S -2.00 -16.526 -7.209 55.703 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +UFF FE2 S2A SING 2.33 0.1 2.33 0.1 +UFF FE3 S2A SING 2.33 0.1 2.33 0.1 +UFF FE3 S4A SING 2.33 0.1 2.33 0.1 +UFF FE3 S3A SING 2.33 0.1 2.33 0.1 +UFF FE4 S3A SING 2.33 0.1 2.33 0.1 +UFF S1 FE5 SING 2.33 0.1 2.33 0.1 +UFF S1 FE8 SING 2.33 0.1 2.33 0.1 +UFF FE5 S2B SING 2.33 0.1 2.33 0.1 +UFF FE5 S4B SING 2.33 0.1 2.33 0.1 +UFF FE6 S3B SING 2.33 0.1 2.33 0.1 +UFF FE7 S2B SING 2.33 0.1 2.33 0.1 +UFF FE7 S4B SING 2.33 0.1 2.33 0.1 +UFF FE8 S3B SING 2.33 0.1 2.33 0.1 +UFF FE8 S4B SING 2.33 0.1 2.33 0.1 +UFF S1 FE4 SING 2.33 0.1 2.33 0.1 +UFF S2B FE6 SING 2.33 0.1 2.33 0.1 +UFF FE6 S1 SING 2.33 0.1 2.33 0.1 +UFF S4A FE4 SING 2.33 0.1 2.33 0.1 +UFF S4A FE2 SING 2.33 0.1 2.33 0.1 +UFF S1 FE2 SING 2.33 0.1 2.33 0.1 +UFF FE7 S3B SING 2.33 0.1 2.33 0.1 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +UFF acedrg 311 'dictionary generator' +UFF 'acedrg_database' 12 'data source' +UFF rdkit 2019.09.1 'Chemoinformatics tool' +UFF metalCoord 0.1.63 'metal coordination analysis' +UFF servalcat 0.4.95 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +UFF S2A FE2 S4A 120.0 5.0 +UFF S2A FE2 S1 120.0 5.0 +UFF S4A FE2 S1 120.0 5.0 +UFF S2A FE3 S4A 120.0 5.0 +UFF S2A FE3 S3A 120.0 5.0 +UFF S4A FE3 S3A 120.0 5.0 +UFF S3A FE4 S1 120.0 5.0 +UFF S3A FE4 S4A 120.0 5.0 +UFF S1 FE4 S4A 120.0 5.0 +UFF S1 FE5 S2B 120.0 5.0 +UFF S1 FE5 S4B 120.0 5.0 +UFF S2B FE5 S4B 120.0 5.0 +UFF S3B FE6 S2B 101.54 5.0 +UFF S3B FE6 S1 101.54 5.0 +UFF S2B FE6 S1 101.53 5.0 +UFF S2B FE7 S4B 101.54 5.0 +UFF S2B FE7 S3B 101.53 5.0 +UFF S4B FE7 S3B 101.54 5.0 +UFF S1 FE8 S3B 120.0 5.0 +UFF S1 FE8 S4B 120.0 5.0 +UFF S3B FE8 S4B 120.0 5.0 diff --git a/u/UFU.cif b/u/UFU.cif new file mode 100644 index 000000000..ed465b825 --- /dev/null +++ b/u/UFU.cif @@ -0,0 +1,788 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +UFU UFU "cobalt Streptavidin" NON-POLYMER 103 53 . + +data_comp_UFU +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +UFU CO1 CO1 CO CO 2.00 -0.344 12.902 45.269 +UFU C1 C1 C CR5 0 3.446 23.049 31.869 +UFU C2 C2 C CH2 0 5.281 21.891 34.502 +UFU C3 C3 C CH1 0 4.287 21.506 33.406 +UFU C4 C4 C CH1 0 2.855 21.923 33.834 +UFU C5 C5 C CH1 0 2.923 22.477 35.304 +UFU C6 C6 C CH2 0 1.801 23.407 35.778 +UFU C7 C7 C CH2 0 1.716 23.693 37.282 +UFU C8 C8 C CH2 0 0.552 24.613 37.684 +UFU C9 C9 C CH2 0 0.428 24.961 39.169 +UFU C10 C10 C C 0 -0.151 23.847 40.019 +UFU C11 C11 C CH2 0 0.170 22.389 42.026 +UFU C12 C12 C CH2 0 0.673 21.027 41.579 +UFU N1 N1 N NH1 0 4.483 22.249 32.180 +UFU O1 O1 O O 0 3.376 23.804 30.888 +UFU S1 S1 S S2 0 4.556 23.275 35.372 +UFU N2 N2 N NH1 0 2.494 22.876 32.804 +UFU O2 O2 O O 0 -1.256 23.350 39.740 +UFU N3 N3 N NH1 0 0.557 23.440 41.090 +UFU O3 O3 O O 0 0.927 18.293 41.089 +UFU N4 N4 N NH1 0 0.309 19.945 42.488 +UFU O4 O4 O OC -1 -1.245 11.840 46.565 +UFU N5 N5 N N 1 -1.353 14.417 45.670 +UFU O5 O5 O O 0 0.334 11.230 44.655 +UFU N6 N6 N N -1 0.303 13.864 43.810 +UFU C13 C13 C C 0 0.404 18.644 42.155 +UFU C14 C14 C CR6 0 -0.090 17.603 43.137 +UFU C15 C15 C CR16 0 0.344 16.291 42.972 +UFU C16 C16 C CR16 0 -1.013 17.856 44.146 +UFU C17 C17 C CR6 0 -0.077 15.236 43.851 +UFU C18 C18 C CR16 0 -1.440 16.862 44.999 +UFU C19 C19 C CR6 0 -1.003 15.536 44.862 +UFU C20 C20 C C1 0 -2.286 14.461 46.557 +UFU C21 C21 C C1 0 1.066 13.352 42.910 +UFU C22 C22 C CR6 0 1.560 12.000 42.765 +UFU C23 C23 C CR16 0 2.438 11.713 41.685 +UFU C24 C24 C CR6 0 1.166 10.965 43.679 +UFU C25 C25 C CR16 0 2.946 10.461 41.481 +UFU C26 C26 C CR6 0 1.772 9.557 43.435 +UFU C27 C27 C CR16 0 2.620 9.424 42.327 +UFU C28 C28 C CR6 0 -2.554 13.435 47.549 +UFU C29 C29 C CR16 0 -3.393 13.794 48.618 +UFU C30 C30 C CR6 0 -1.994 12.138 47.543 +UFU C31 C31 C CR16 0 -3.695 12.899 49.612 +UFU C32 C32 C CR6 0 -2.300 11.184 48.551 +UFU C33 C33 C CR16 0 -3.157 11.635 49.569 +UFU C36 C36 C CT 0 -1.732 9.727 48.579 +UFU C37 C37 C CH3 0 -2.175 8.941 47.304 +UFU C38 C38 C CH3 0 -0.179 9.758 48.727 +UFU C39 C39 C CH3 0 -2.226 8.816 49.781 +UFU C40 C40 C CT 0 1.447 8.351 44.363 +UFU C41 C41 C CH3 0 1.917 8.657 45.811 +UFU C42 C42 C CH3 0 -0.069 8.033 44.317 +UFU C43 C43 C CH3 0 2.172 7.016 43.981 +UFU H1 H1 H H 0 6.151 22.147 34.106 +UFU H2 H2 H H 0 5.426 21.130 35.119 +UFU H3 H3 H H 0 4.329 20.537 33.225 +UFU H4 H4 H H 0 2.248 21.146 33.792 +UFU H5 H5 H H 0 2.943 21.689 35.921 +UFU H6 H6 H H 0 0.945 23.021 35.493 +UFU H7 H7 H H 0 1.901 24.262 35.309 +UFU H8 H8 H H 0 2.557 24.107 37.577 +UFU H9 H9 H H 0 1.622 22.843 37.766 +UFU H10 H10 H H 0 -0.286 24.190 37.394 +UFU H11 H11 H H 0 0.638 25.452 37.179 +UFU H12 H12 H H 0 -0.150 25.750 39.256 +UFU H13 H13 H H 0 1.314 25.208 39.512 +UFU H14 H14 H H 0 -0.805 22.365 42.107 +UFU H15 H15 H H 0 0.540 22.594 42.909 +UFU H16 H16 H H 0 1.648 21.057 41.501 +UFU H17 H17 H H 0 0.308 20.832 40.692 +UFU H18 H18 H H 0 5.188 22.198 31.685 +UFU H19 H19 H H 0 1.740 23.294 32.762 +UFU H20 H20 H H 0 1.323 23.829 41.262 +UFU H21 H21 H H 0 0.072 20.178 43.288 +UFU H22 H22 H H 0 0.961 16.091 42.298 +UFU H23 H23 H H 0 -1.340 18.729 44.273 +UFU H24 H24 H H 0 -2.058 17.082 45.685 +UFU H25 H25 H H 0 -2.883 15.187 46.539 +UFU H26 H26 H H 0 1.356 13.908 42.213 +UFU H27 H27 H H 0 2.683 12.405 41.086 +UFU H28 H28 H H 0 3.532 10.304 40.744 +UFU H29 H29 H H 0 3.002 8.597 42.116 +UFU H30 H30 H H 0 -3.761 14.661 48.645 +UFU H31 H31 H H 0 -4.267 13.149 50.321 +UFU H32 H32 H H 0 -3.382 11.044 50.264 +UFU H33 H33 H H 0 -1.838 8.026 47.335 +UFU H34 H34 H H 0 -1.826 9.376 46.512 +UFU H35 H35 H H 0 -3.147 8.923 47.250 +UFU H36 H36 H H 0 0.064 10.225 49.546 +UFU H37 H37 H H 0 0.212 10.224 47.972 +UFU H38 H38 H H 0 0.176 8.850 48.756 +UFU H39 H39 H H 0 -1.831 7.926 49.716 +UFU H40 H40 H H 0 -3.196 8.733 49.760 +UFU H41 H41 H H 0 -1.961 9.213 50.631 +UFU H42 H42 H H 0 2.881 8.799 45.822 +UFU H43 H43 H H 0 1.694 7.916 46.403 +UFU H44 H44 H H 0 1.481 9.459 46.134 +UFU H45 H45 H H 0 -0.576 8.812 44.593 +UFU H46 H46 H H 0 -0.278 7.292 44.915 +UFU H47 H47 H H 0 -0.329 7.797 43.409 +UFU H48 H48 H H 0 1.905 6.735 43.087 +UFU H49 H49 H H 0 1.937 6.311 44.613 +UFU H50 H50 H H 0 3.138 7.143 43.998 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +UFU C1 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +UFU C2 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +UFU C3 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +UFU C4 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +UFU C5 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +UFU C6 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +UFU C7 C(CC[5]HH)(CCHH)(H)2 +UFU C8 C(CCHH)2(H)2 +UFU C9 C(CCHH)(CNO)(H)2 +UFU C10 C(CCHH)(NCH)(O) +UFU C11 C(CHHN)(NCH)(H)2 +UFU C12 C(CHHN)(NCH)(H)2 +UFU N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +UFU O1 O(C[5]N[5]2) +UFU S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +UFU N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +UFU O2 O(CCN) +UFU N3 N(CCHH)(CCO)(H) +UFU O3 O(CC[6a]N) +UFU N4 N(CC[6a]O)(CCHH)(H) +UFU O4 O(C[6a]C[6a]2) +UFU N5 N(C[6a]C[6a]2)(CC[6a]H) +UFU O5 O(C[6]C[6]2) +UFU N6 N(C[6a]C[6a]2)(CC[6]H) +UFU C13 C(C[6a]C[6a]2)(NCH)(O) +UFU C14 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,1|H<1>,1|N<2>} +UFU C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<2>} +UFU C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +UFU C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NC){1|H<1>,2|C<3>} +UFU C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|N<2>,2|C<3>} +UFU C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NC){1|C<3>,2|H<1>} +UFU C20 C(C[6a]C[6a]2)(NC[6a])(H) +UFU C21 C(C[6]C[6]2)(NC[6a])(H) +UFU C22 C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|C<3>,1|C<4>,1|H<1>} +UFU C23 C[6](C[6]C[6]C)(C[6]C[6]H)(H){1|C<3>,1|H<1>,1|O<1>} +UFU C24 C[6](C[6]C[6]C)2(O){1|C<3>,2|H<1>} +UFU C25 C[6](C[6]C[6]H)2(H){1|C<4>,2|C<3>} +UFU C26 C[6](C[6]C[6]H)(C[6]C[6]O)(CC3){1|H<1>,2|C<3>} +UFU C27 C[6](C[6]C[6]C)(C[6]C[6]H)(H){1|C<3>,1|H<1>,1|O<1>} +UFU C28 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHN){1|C<3>,1|C<4>,1|H<1>} +UFU C29 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<1>} +UFU C30 C[6a](C[6a]C[6a]C)2(O){1|C<3>,2|H<1>} +UFU C31 C[6a](C[6a]C[6a]H)2(H){1|C<4>,2|C<3>} +UFU C32 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|H<1>,2|C<3>} +UFU C33 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<1>} +UFU C36 C(C[6a]C[6a]2)(CH3)3 +UFU C37 C(CC[6a]CC)(H)3 +UFU C38 C(CC[6a]CC)(H)3 +UFU C39 C(CC[6a]CC)(H)3 +UFU C40 C(C[6]C[6]2)(CH3)3 +UFU C41 C(CC[6]CC)(H)3 +UFU C42 C(CC[6]CC)(H)3 +UFU C43 C(CC[6]CC)(H)3 +UFU H1 H(C[5]C[5,5]S[5]H) +UFU H2 H(C[5]C[5,5]S[5]H) +UFU H3 H(C[5,5]C[5,5]C[5]N[5]) +UFU H4 H(C[5,5]C[5,5]C[5]N[5]) +UFU H5 H(C[5]C[5,5]S[5]C) +UFU H6 H(CC[5]CH) +UFU H7 H(CC[5]CH) +UFU H8 H(CCCH) +UFU H9 H(CCCH) +UFU H10 H(CCCH) +UFU H11 H(CCCH) +UFU H12 H(CCCH) +UFU H13 H(CCCH) +UFU H14 H(CCHN) +UFU H15 H(CCHN) +UFU H16 H(CCHN) +UFU H17 H(CCHN) +UFU H18 H(N[5]C[5,5]C[5]) +UFU H19 H(N[5]C[5,5]C[5]) +UFU H20 H(NCC) +UFU H21 H(NCC) +UFU H22 H(C[6a]C[6a]2) +UFU H23 H(C[6a]C[6a]2) +UFU H24 H(C[6a]C[6a]2) +UFU H25 H(CC[6a]N) +UFU H26 H(CC[6]N) +UFU H27 H(C[6]C[6]2) +UFU H28 H(C[6]C[6]2) +UFU H29 H(C[6]C[6]2) +UFU H30 H(C[6a]C[6a]2) +UFU H31 H(C[6a]C[6a]2) +UFU H32 H(C[6a]C[6a]2) +UFU H33 H(CCHH) +UFU H34 H(CCHH) +UFU H35 H(CCHH) +UFU H36 H(CCHH) +UFU H37 H(CCHH) +UFU H38 H(CCHH) +UFU H39 H(CCHH) +UFU H40 H(CCHH) +UFU H41 H(CCHH) +UFU H42 H(CCHH) +UFU H43 H(CCHH) +UFU H44 H(CCHH) +UFU H45 H(CCHH) +UFU H46 H(CCHH) +UFU H47 H(CCHH) +UFU H48 H(CCHH) +UFU H49 H(CCHH) +UFU H50 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +UFU N6 CO1 SINGLE n 1.86 0.01 1.86 0.01 +UFU O5 CO1 SINGLE n 1.9 0.01 1.9 0.01 +UFU CO1 N5 SINGLE n 1.86 0.01 1.86 0.01 +UFU CO1 O4 SINGLE n 1.9 0.01 1.9 0.01 +UFU C1 O1 DOUBLE n 1.240 0.0100 1.240 0.0100 +UFU C1 N1 SINGLE n 1.346 0.0100 1.346 0.0100 +UFU C1 N2 SINGLE n 1.346 0.0100 1.346 0.0100 +UFU C3 N1 SINGLE n 1.447 0.0100 1.447 0.0100 +UFU C4 N2 SINGLE n 1.446 0.0100 1.446 0.0100 +UFU C3 C4 SINGLE n 1.547 0.0194 1.547 0.0194 +UFU C2 C3 SINGLE n 1.529 0.0100 1.529 0.0100 +UFU C4 C5 SINGLE n 1.556 0.0200 1.556 0.0200 +UFU C2 S1 SINGLE n 1.787 0.0200 1.787 0.0200 +UFU C5 S1 SINGLE n 1.818 0.0148 1.818 0.0148 +UFU C5 C6 SINGLE n 1.519 0.0178 1.519 0.0178 +UFU C6 C7 SINGLE n 1.530 0.0100 1.530 0.0100 +UFU C7 C8 SINGLE n 1.521 0.0200 1.521 0.0200 +UFU C8 C9 SINGLE n 1.517 0.0200 1.517 0.0200 +UFU C9 C10 SINGLE n 1.510 0.0100 1.510 0.0100 +UFU C10 O2 DOUBLE n 1.234 0.0183 1.234 0.0183 +UFU C10 N3 SINGLE n 1.338 0.0100 1.338 0.0100 +UFU O3 C13 DOUBLE n 1.230 0.0143 1.230 0.0143 +UFU C11 N3 SINGLE n 1.456 0.0100 1.456 0.0100 +UFU C23 C25 DOUBLE n 1.369 0.0200 1.369 0.0200 +UFU C25 C27 SINGLE n 1.376 0.0142 1.376 0.0142 +UFU C22 C23 SINGLE n 1.414 0.0113 1.414 0.0113 +UFU C11 C12 SINGLE n 1.512 0.0200 1.512 0.0200 +UFU N4 C13 SINGLE n 1.337 0.0100 1.337 0.0100 +UFU C13 C14 SINGLE n 1.501 0.0108 1.501 0.0108 +UFU C12 N4 SINGLE n 1.454 0.0100 1.454 0.0100 +UFU C26 C27 DOUBLE n 1.387 0.0108 1.387 0.0108 +UFU C21 C22 DOUBLE n 1.442 0.0147 1.442 0.0147 +UFU C22 C24 SINGLE n 1.428 0.0102 1.428 0.0102 +UFU N6 C21 SINGLE n 1.273 0.0162 1.273 0.0162 +UFU C14 C15 DOUBLE y 1.390 0.0100 1.390 0.0100 +UFU C15 C17 SINGLE y 1.408 0.0200 1.408 0.0200 +UFU C14 C16 SINGLE y 1.389 0.0100 1.389 0.0100 +UFU C24 C26 SINGLE n 1.474 0.0200 1.474 0.0200 +UFU C26 C40 SINGLE n 1.536 0.0100 1.536 0.0100 +UFU O5 C24 DOUBLE n 1.280 0.0200 1.280 0.0200 +UFU N6 C17 SINGLE n 1.417 0.0100 1.417 0.0100 +UFU C17 C19 DOUBLE y 1.404 0.0100 1.404 0.0100 +UFU C16 C18 DOUBLE y 1.379 0.0100 1.379 0.0100 +UFU C40 C43 SINGLE n 1.532 0.0147 1.532 0.0147 +UFU C40 C42 SINGLE n 1.532 0.0147 1.532 0.0147 +UFU C40 C41 SINGLE n 1.532 0.0147 1.532 0.0147 +UFU C18 C19 SINGLE y 1.395 0.0100 1.395 0.0100 +UFU N5 C19 SINGLE n 1.413 0.0100 1.413 0.0100 +UFU N5 C20 DOUBLE n 1.275 0.0131 1.275 0.0131 +UFU C20 C28 SINGLE n 1.450 0.0100 1.450 0.0100 +UFU O4 C30 SINGLE n 1.249 0.0200 1.249 0.0200 +UFU C36 C37 SINGLE n 1.530 0.0187 1.530 0.0187 +UFU C28 C30 SINGLE y 1.405 0.0126 1.405 0.0126 +UFU C30 C32 DOUBLE y 1.391 0.0125 1.391 0.0125 +UFU C28 C29 DOUBLE y 1.407 0.0112 1.407 0.0112 +UFU C36 C38 SINGLE n 1.530 0.0187 1.530 0.0187 +UFU C32 C36 SINGLE n 1.534 0.0119 1.534 0.0119 +UFU C32 C33 SINGLE y 1.395 0.0100 1.395 0.0100 +UFU C36 C39 SINGLE n 1.530 0.0187 1.530 0.0187 +UFU C29 C31 SINGLE y 1.382 0.0111 1.382 0.0111 +UFU C31 C33 DOUBLE y 1.383 0.0130 1.383 0.0130 +UFU C2 H1 SINGLE n 1.092 0.0100 0.990 0.0100 +UFU C2 H2 SINGLE n 1.092 0.0100 0.990 0.0100 +UFU C3 H3 SINGLE n 1.092 0.0100 0.987 0.0184 +UFU C4 H4 SINGLE n 1.092 0.0100 0.987 0.0184 +UFU C5 H5 SINGLE n 1.092 0.0100 1.000 0.0100 +UFU C6 H6 SINGLE n 1.092 0.0100 0.980 0.0163 +UFU C6 H7 SINGLE n 1.092 0.0100 0.980 0.0163 +UFU C7 H8 SINGLE n 1.092 0.0100 0.982 0.0163 +UFU C7 H9 SINGLE n 1.092 0.0100 0.982 0.0163 +UFU C8 H10 SINGLE n 1.092 0.0100 0.982 0.0161 +UFU C8 H11 SINGLE n 1.092 0.0100 0.982 0.0161 +UFU C9 H12 SINGLE n 1.092 0.0100 0.981 0.0172 +UFU C9 H13 SINGLE n 1.092 0.0100 0.981 0.0172 +UFU C11 H14 SINGLE n 1.092 0.0100 0.979 0.0186 +UFU C11 H15 SINGLE n 1.092 0.0100 0.979 0.0186 +UFU C12 H16 SINGLE n 1.092 0.0100 0.979 0.0186 +UFU C12 H17 SINGLE n 1.092 0.0100 0.979 0.0186 +UFU N1 H18 SINGLE n 1.013 0.0120 0.863 0.0172 +UFU N2 H19 SINGLE n 1.013 0.0120 0.863 0.0172 +UFU N3 H20 SINGLE n 1.013 0.0120 0.874 0.0200 +UFU N4 H21 SINGLE n 1.013 0.0120 0.868 0.0200 +UFU C15 H22 SINGLE n 1.085 0.0150 0.940 0.0194 +UFU C16 H23 SINGLE n 1.085 0.0150 0.942 0.0169 +UFU C18 H24 SINGLE n 1.085 0.0150 0.950 0.0100 +UFU C20 H25 SINGLE n 1.085 0.0150 0.942 0.0200 +UFU C21 H26 SINGLE n 1.085 0.0150 0.939 0.0128 +UFU C23 H27 SINGLE n 1.085 0.0150 0.946 0.0200 +UFU C25 H28 SINGLE n 1.085 0.0150 0.955 0.0131 +UFU C27 H29 SINGLE n 1.085 0.0150 0.941 0.0200 +UFU C29 H30 SINGLE n 1.085 0.0150 0.942 0.0169 +UFU C31 H31 SINGLE n 1.085 0.0150 0.945 0.0197 +UFU C33 H32 SINGLE n 1.085 0.0150 0.944 0.0143 +UFU C37 H33 SINGLE n 1.092 0.0100 0.972 0.0176 +UFU C37 H34 SINGLE n 1.092 0.0100 0.972 0.0176 +UFU C37 H35 SINGLE n 1.092 0.0100 0.972 0.0176 +UFU C38 H36 SINGLE n 1.092 0.0100 0.972 0.0176 +UFU C38 H37 SINGLE n 1.092 0.0100 0.972 0.0176 +UFU C38 H38 SINGLE n 1.092 0.0100 0.972 0.0176 +UFU C39 H39 SINGLE n 1.092 0.0100 0.972 0.0176 +UFU C39 H40 SINGLE n 1.092 0.0100 0.972 0.0176 +UFU C39 H41 SINGLE n 1.092 0.0100 0.972 0.0176 +UFU C41 H42 SINGLE n 1.092 0.0100 0.972 0.0176 +UFU C41 H43 SINGLE n 1.092 0.0100 0.972 0.0176 +UFU C41 H44 SINGLE n 1.092 0.0100 0.972 0.0176 +UFU C42 H45 SINGLE n 1.092 0.0100 0.972 0.0176 +UFU C42 H46 SINGLE n 1.092 0.0100 0.972 0.0176 +UFU C42 H47 SINGLE n 1.092 0.0100 0.972 0.0176 +UFU C43 H48 SINGLE n 1.092 0.0100 0.972 0.0176 +UFU C43 H49 SINGLE n 1.092 0.0100 0.972 0.0176 +UFU C43 H50 SINGLE n 1.092 0.0100 0.972 0.0176 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +UFU CO1 N6 C21 121.0950 5.0 +UFU CO1 N6 C17 121.0950 5.0 +UFU CO1 O5 C24 109.47 5.0 +UFU CO1 N5 C19 119.6310 5.0 +UFU CO1 N5 C20 119.6310 5.0 +UFU CO1 O4 C30 109.47 5.0 +UFU O1 C1 N1 125.896 1.55 +UFU O1 C1 N2 125.896 1.55 +UFU N1 C1 N2 108.208 1.50 +UFU C3 C2 S1 106.405 3.00 +UFU C3 C2 H1 110.391 1.50 +UFU C3 C2 H2 110.391 1.50 +UFU S1 C2 H1 110.460 1.50 +UFU S1 C2 H2 110.460 1.50 +UFU H1 C2 H2 108.555 1.50 +UFU N1 C3 C4 102.833 1.50 +UFU N1 C3 C2 114.000 3.00 +UFU N1 C3 H3 110.185 1.50 +UFU C4 C3 C2 108.476 3.00 +UFU C4 C3 H3 110.728 1.50 +UFU C2 C3 H3 110.608 1.50 +UFU N2 C4 C3 102.833 1.50 +UFU N2 C4 C5 114.000 3.00 +UFU N2 C4 H4 110.185 1.50 +UFU C3 C4 C5 108.461 1.50 +UFU C3 C4 H4 110.728 1.50 +UFU C5 C4 H4 110.742 1.50 +UFU C4 C5 S1 104.439 3.00 +UFU C4 C5 C6 115.638 3.00 +UFU C4 C5 H5 108.008 1.50 +UFU S1 C5 C6 112.468 3.00 +UFU S1 C5 H5 107.905 1.50 +UFU C6 C5 H5 107.958 1.50 +UFU C5 C6 C7 114.367 3.00 +UFU C5 C6 H6 108.636 1.50 +UFU C5 C6 H7 108.636 1.50 +UFU C7 C6 H6 108.645 1.50 +UFU C7 C6 H7 108.645 1.50 +UFU H6 C6 H7 107.591 1.50 +UFU C6 C7 C8 112.579 3.00 +UFU C6 C7 H8 109.093 1.50 +UFU C6 C7 H9 109.093 1.50 +UFU C8 C7 H8 108.661 1.50 +UFU C8 C7 H9 108.661 1.50 +UFU H8 C7 H9 107.572 1.94 +UFU C7 C8 C9 113.986 3.00 +UFU C7 C8 H10 108.606 1.80 +UFU C7 C8 H11 108.606 1.80 +UFU C9 C8 H10 108.843 1.50 +UFU C9 C8 H11 108.843 1.50 +UFU H10 C8 H11 107.566 1.82 +UFU C8 C9 C10 112.779 1.69 +UFU C8 C9 H12 108.951 1.50 +UFU C8 C9 H13 108.951 1.50 +UFU C10 C9 H12 108.933 1.50 +UFU C10 C9 H13 108.933 1.50 +UFU H12 C9 H13 107.827 1.56 +UFU C9 C10 O2 121.605 1.50 +UFU C9 C10 N3 116.724 2.00 +UFU O2 C10 N3 121.672 1.50 +UFU N3 C11 C12 111.548 2.96 +UFU N3 C11 H14 109.159 1.50 +UFU N3 C11 H15 109.159 1.50 +UFU C12 C11 H14 109.245 1.50 +UFU C12 C11 H15 109.245 1.50 +UFU H14 C11 H15 107.969 1.50 +UFU C11 C12 N4 111.542 2.16 +UFU C11 C12 H16 109.245 1.50 +UFU C11 C12 H17 109.245 1.50 +UFU N4 C12 H16 108.948 1.50 +UFU N4 C12 H17 108.948 1.50 +UFU H16 C12 H17 107.969 1.50 +UFU C1 N1 C3 113.758 1.58 +UFU C1 N1 H18 121.984 3.00 +UFU C3 N1 H18 124.258 3.00 +UFU C2 S1 C5 89.912 3.00 +UFU C1 N2 C4 113.758 1.58 +UFU C1 N2 H19 121.984 3.00 +UFU C4 N2 H19 124.258 3.00 +UFU C10 N3 C11 123.124 2.41 +UFU C10 N3 H20 117.928 3.00 +UFU C11 N3 H20 118.948 2.54 +UFU C13 N4 C12 122.092 1.50 +UFU C13 N4 H21 119.596 3.00 +UFU C12 N4 H21 118.321 3.00 +UFU C19 N5 C20 120.738 3.00 +UFU C21 N6 C17 117.810 3.00 +UFU O3 C13 N4 122.121 1.50 +UFU O3 C13 C14 120.935 1.50 +UFU N4 C13 C14 116.944 1.50 +UFU C13 C14 C15 119.930 3.00 +UFU C13 C14 C16 120.487 3.00 +UFU C15 C14 C16 119.583 1.50 +UFU C14 C15 C17 120.916 1.50 +UFU C14 C15 H22 120.363 1.50 +UFU C17 C15 H22 118.721 1.50 +UFU C14 C16 C18 120.899 1.50 +UFU C14 C16 H23 119.765 1.50 +UFU C18 C16 H23 119.336 1.50 +UFU C15 C17 N6 120.847 3.00 +UFU C15 C17 C19 118.814 1.50 +UFU N6 C17 C19 120.339 3.00 +UFU C16 C18 C19 120.482 1.50 +UFU C16 C18 H24 120.160 1.50 +UFU C19 C18 H24 119.358 1.50 +UFU C17 C19 C18 119.306 1.97 +UFU C17 C19 N5 117.774 3.00 +UFU C18 C19 N5 122.920 2.37 +UFU N5 C20 C28 121.984 1.50 +UFU N5 C20 H25 119.262 1.79 +UFU C28 C20 H25 118.753 1.73 +UFU C22 C21 N6 125.142 3.00 +UFU C22 C21 H26 116.552 3.00 +UFU N6 C21 H26 118.307 1.91 +UFU C23 C22 C21 120.230 1.50 +UFU C23 C22 C24 120.587 1.50 +UFU C21 C22 C24 119.183 3.00 +UFU C25 C23 C22 120.939 1.50 +UFU C25 C23 H27 119.904 3.00 +UFU C22 C23 H27 119.157 1.50 +UFU C22 C24 C26 118.497 2.72 +UFU C22 C24 O5 121.407 1.50 +UFU C26 C24 O5 120.096 2.86 +UFU C23 C25 C27 119.967 1.50 +UFU C23 C25 H28 120.017 3.00 +UFU C27 C25 H28 120.017 3.00 +UFU C27 C26 C24 119.266 1.50 +UFU C27 C26 C40 121.042 2.53 +UFU C24 C26 C40 119.693 3.00 +UFU C25 C27 C26 120.745 2.05 +UFU C25 C27 H29 119.704 3.00 +UFU C26 C27 H29 119.551 1.50 +UFU C20 C28 C30 120.567 3.00 +UFU C20 C28 C29 120.528 1.50 +UFU C30 C28 C29 118.906 2.74 +UFU C28 C29 C31 120.763 1.50 +UFU C28 C29 H30 119.403 1.50 +UFU C31 C29 H30 119.834 1.50 +UFU O4 C30 C28 120.422 2.77 +UFU O4 C30 C32 119.724 1.50 +UFU C28 C30 C32 119.853 1.72 +UFU C29 C31 C33 119.560 1.50 +UFU C29 C31 H31 120.220 1.50 +UFU C33 C31 H31 120.220 1.50 +UFU C30 C32 C36 120.653 3.00 +UFU C30 C32 C33 118.619 2.79 +UFU C36 C32 C33 120.729 2.32 +UFU C32 C33 C31 122.299 1.50 +UFU C32 C33 H32 118.327 1.50 +UFU C31 C33 H32 119.374 1.50 +UFU C37 C36 C38 108.339 3.00 +UFU C37 C36 C32 110.727 1.86 +UFU C37 C36 C39 108.339 3.00 +UFU C38 C36 C32 110.727 1.86 +UFU C38 C36 C39 108.339 3.00 +UFU C32 C36 C39 110.727 1.86 +UFU C36 C37 H33 109.580 1.50 +UFU C36 C37 H34 109.580 1.50 +UFU C36 C37 H35 109.580 1.50 +UFU H33 C37 H34 109.326 1.62 +UFU H33 C37 H35 109.326 1.62 +UFU H34 C37 H35 109.326 1.62 +UFU C36 C38 H36 109.580 1.50 +UFU C36 C38 H37 109.580 1.50 +UFU C36 C38 H38 109.580 1.50 +UFU H36 C38 H37 109.326 1.62 +UFU H36 C38 H38 109.326 1.62 +UFU H37 C38 H38 109.326 1.62 +UFU C36 C39 H39 109.580 1.50 +UFU C36 C39 H40 109.580 1.50 +UFU C36 C39 H41 109.580 1.50 +UFU H39 C39 H40 109.326 1.62 +UFU H39 C39 H41 109.326 1.62 +UFU H40 C39 H41 109.326 1.62 +UFU C26 C40 C43 110.654 1.54 +UFU C26 C40 C42 110.654 1.54 +UFU C26 C40 C41 110.654 1.54 +UFU C43 C40 C42 108.697 3.00 +UFU C43 C40 C41 108.697 3.00 +UFU C42 C40 C41 108.697 3.00 +UFU C40 C41 H42 109.545 1.50 +UFU C40 C41 H43 109.545 1.50 +UFU C40 C41 H44 109.545 1.50 +UFU H42 C41 H43 109.355 1.83 +UFU H42 C41 H44 109.355 1.83 +UFU H43 C41 H44 109.355 1.83 +UFU C40 C42 H45 109.545 1.50 +UFU C40 C42 H46 109.545 1.50 +UFU C40 C42 H47 109.545 1.50 +UFU H45 C42 H46 109.355 1.83 +UFU H45 C42 H47 109.355 1.83 +UFU H46 C42 H47 109.355 1.83 +UFU C40 C43 H48 109.545 1.50 +UFU C40 C43 H49 109.545 1.50 +UFU C40 C43 H50 109.545 1.50 +UFU H48 C43 H49 109.355 1.83 +UFU H48 C43 H50 109.355 1.83 +UFU H49 C43 H50 109.355 1.83 +UFU N5 CO1 O5 160.36 10.12 +UFU N5 CO1 N6 86.29 4.07 +UFU N5 CO1 O4 91.8 3.27 +UFU O5 CO1 N6 91.8 3.27 +UFU O5 CO1 O4 83.24 6.68 +UFU N6 CO1 O4 160.36 10.12 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +UFU sp2_sp2_1 O1 C1 N1 C3 180.000 5.0 1 +UFU sp2_sp2_2 O1 C1 N2 C4 180.000 5.0 1 +UFU sp3_sp3_1 N3 C11 C12 N4 180.000 10.0 3 +UFU sp2_sp3_1 C10 N3 C11 C12 120.000 20.0 6 +UFU sp2_sp3_2 C13 N4 C12 C11 120.000 20.0 6 +UFU sp2_sp2_3 O3 C13 N4 C12 0.000 5.0 2 +UFU sp3_sp3_2 C3 C2 S1 C5 180.000 10.0 3 +UFU sp3_sp3_3 S1 C2 C3 N1 180.000 10.0 3 +UFU sp2_sp2_4 C17 C19 N5 C20 180.000 5.0 2 +UFU sp2_sp2_5 C28 C20 N5 C19 180.000 5.0 2 +UFU sp2_sp2_6 C15 C17 N6 C21 180.000 5.0 2 +UFU sp2_sp2_7 C22 C21 N6 C17 180.000 5.0 2 +UFU sp2_sp2_8 O3 C13 C14 C15 0.000 5.0 2 +UFU const_0 C13 C14 C15 C17 180.000 0.0 1 +UFU const_1 C13 C14 C16 C18 180.000 0.0 1 +UFU const_2 C14 C15 C17 N6 180.000 0.0 1 +UFU const_3 C14 C16 C18 C19 0.000 0.0 1 +UFU const_4 N6 C17 C19 N5 0.000 0.0 1 +UFU const_5 C16 C18 C19 N5 180.000 0.0 1 +UFU sp2_sp3_3 C1 N1 C3 C4 0.000 20.0 6 +UFU sp3_sp3_4 N1 C3 C4 N2 60.000 10.0 3 +UFU sp2_sp2_9 N5 C20 C28 C30 180.000 5.0 2 +UFU sp2_sp2_10 N6 C21 C22 C23 180.000 5.0 2 +UFU sp2_sp2_11 C21 C22 C23 C25 180.000 5.0 1 +UFU sp2_sp2_12 C21 C22 C24 O5 0.000 5.0 1 +UFU sp2_sp2_13 C22 C23 C25 C27 0.000 5.0 1 +UFU sp2_sp2_14 O5 C24 C26 C40 0.000 5.0 1 +UFU sp2_sp2_15 C23 C25 C27 C26 0.000 5.0 1 +UFU sp2_sp2_16 C40 C26 C27 C25 180.000 5.0 1 +UFU sp2_sp3_4 C27 C26 C40 C43 -90.000 20.0 6 +UFU const_6 C20 C28 C29 C31 180.000 0.0 1 +UFU const_7 C20 C28 C30 O4 0.000 0.0 1 +UFU sp2_sp3_5 C1 N2 C4 C3 0.000 20.0 6 +UFU sp3_sp3_5 N2 C4 C5 C6 60.000 10.0 3 +UFU const_8 C28 C29 C31 C33 0.000 0.0 1 +UFU const_9 O4 C30 C32 C36 0.000 0.0 1 +UFU const_10 C29 C31 C33 C32 0.000 0.0 1 +UFU const_11 C36 C32 C33 C31 180.000 0.0 1 +UFU sp2_sp3_6 C30 C32 C36 C37 -90.000 20.0 6 +UFU sp3_sp3_6 C38 C36 C37 H33 60.000 10.0 3 +UFU sp3_sp3_7 C37 C36 C38 H36 180.000 10.0 3 +UFU sp3_sp3_8 C37 C36 C39 H39 60.000 10.0 3 +UFU sp3_sp3_9 C43 C40 C41 H42 60.000 10.0 3 +UFU sp3_sp3_10 C43 C40 C42 H45 180.000 10.0 3 +UFU sp3_sp3_11 C42 C40 C43 H48 60.000 10.0 3 +UFU sp3_sp3_12 C6 C5 S1 C2 180.000 10.0 3 +UFU sp3_sp3_13 C4 C5 C6 C7 180.000 10.0 3 +UFU sp3_sp3_14 C5 C6 C7 C8 180.000 10.0 3 +UFU sp3_sp3_15 C6 C7 C8 C9 180.000 10.0 3 +UFU sp3_sp3_16 C7 C8 C9 C10 180.000 10.0 3 +UFU sp2_sp3_7 O2 C10 C9 C8 120.000 20.0 6 +UFU sp2_sp2_17 C9 C10 N3 C11 180.000 5.0 2 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +UFU chir_1 C3 N1 C2 C4 negative +UFU chir_2 C4 N2 C5 C3 positive +UFU chir_3 C5 S1 C4 C6 positive +UFU chir_4 C36 C32 C37 C38 both +UFU chir_5 C40 C26 C43 C42 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +UFU plan-18 CO1 0.060 +UFU plan-18 N6 0.060 +UFU plan-18 C21 0.060 +UFU plan-18 C17 0.060 +UFU plan-19 CO1 0.060 +UFU plan-19 N5 0.060 +UFU plan-19 C19 0.060 +UFU plan-19 C20 0.060 +UFU plan-1 C13 0.020 +UFU plan-1 C14 0.020 +UFU plan-1 C15 0.020 +UFU plan-1 C16 0.020 +UFU plan-1 C17 0.020 +UFU plan-1 C18 0.020 +UFU plan-1 C19 0.020 +UFU plan-1 H22 0.020 +UFU plan-1 H23 0.020 +UFU plan-1 H24 0.020 +UFU plan-1 N5 0.020 +UFU plan-1 N6 0.020 +UFU plan-2 C20 0.020 +UFU plan-2 C28 0.020 +UFU plan-2 C29 0.020 +UFU plan-2 C30 0.020 +UFU plan-2 C31 0.020 +UFU plan-2 C32 0.020 +UFU plan-2 C33 0.020 +UFU plan-2 C36 0.020 +UFU plan-2 H30 0.020 +UFU plan-2 H31 0.020 +UFU plan-2 H32 0.020 +UFU plan-2 O4 0.020 +UFU plan-3 C1 0.020 +UFU plan-3 N1 0.020 +UFU plan-3 N2 0.020 +UFU plan-3 O1 0.020 +UFU plan-4 C10 0.020 +UFU plan-4 C9 0.020 +UFU plan-4 N3 0.020 +UFU plan-4 O2 0.020 +UFU plan-5 C1 0.020 +UFU plan-5 C3 0.020 +UFU plan-5 H18 0.020 +UFU plan-5 N1 0.020 +UFU plan-6 C1 0.020 +UFU plan-6 C4 0.020 +UFU plan-6 H19 0.020 +UFU plan-6 N2 0.020 +UFU plan-7 C10 0.020 +UFU plan-7 C11 0.020 +UFU plan-7 H20 0.020 +UFU plan-7 N3 0.020 +UFU plan-8 C12 0.020 +UFU plan-8 C13 0.020 +UFU plan-8 H21 0.020 +UFU plan-8 N4 0.020 +UFU plan-9 C13 0.020 +UFU plan-9 C14 0.020 +UFU plan-9 N4 0.020 +UFU plan-9 O3 0.020 +UFU plan-10 C20 0.020 +UFU plan-10 C28 0.020 +UFU plan-10 H25 0.020 +UFU plan-10 N5 0.020 +UFU plan-11 C21 0.020 +UFU plan-11 C22 0.020 +UFU plan-11 H26 0.020 +UFU plan-11 N6 0.020 +UFU plan-12 C21 0.020 +UFU plan-12 C22 0.020 +UFU plan-12 C23 0.020 +UFU plan-12 C24 0.020 +UFU plan-13 C22 0.020 +UFU plan-13 C23 0.020 +UFU plan-13 C25 0.020 +UFU plan-13 H27 0.020 +UFU plan-14 C22 0.020 +UFU plan-14 C24 0.020 +UFU plan-14 C26 0.020 +UFU plan-14 O5 0.020 +UFU plan-15 C23 0.020 +UFU plan-15 C25 0.020 +UFU plan-15 C27 0.020 +UFU plan-15 H28 0.020 +UFU plan-16 C24 0.020 +UFU plan-16 C26 0.020 +UFU plan-16 C27 0.020 +UFU plan-16 C40 0.020 +UFU plan-17 C25 0.020 +UFU plan-17 C26 0.020 +UFU plan-17 C27 0.020 +UFU plan-17 H29 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +UFU ring-1 C1 NO +UFU ring-1 C3 NO +UFU ring-1 C4 NO +UFU ring-1 N1 NO +UFU ring-1 N2 NO +UFU ring-2 C2 NO +UFU ring-2 C3 NO +UFU ring-2 C4 NO +UFU ring-2 C5 NO +UFU ring-2 S1 NO +UFU ring-3 C14 YES +UFU ring-3 C15 YES +UFU ring-3 C16 YES +UFU ring-3 C17 YES +UFU ring-3 C18 YES +UFU ring-3 C19 YES +UFU ring-4 C22 NO +UFU ring-4 C23 NO +UFU ring-4 C24 NO +UFU ring-4 C25 NO +UFU ring-4 C26 NO +UFU ring-4 C27 NO +UFU ring-5 C28 YES +UFU ring-5 C29 YES +UFU ring-5 C30 YES +UFU ring-5 C31 YES +UFU ring-5 C32 YES +UFU ring-5 C33 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +UFU acedrg 311 'dictionary generator' +UFU 'acedrg_database' 12 'data source' +UFU rdkit 2019.09.1 'Chemoinformatics tool' +UFU servalcat 0.4.93 'optimization tool' +UFU metalCoord 0.1.63 'metal coordination analysis' diff --git a/u/UFW.cif b/u/UFW.cif new file mode 100644 index 000000000..437aade4b --- /dev/null +++ b/u/UFW.cif @@ -0,0 +1,636 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +UFW UFW . NON-POLYMER 83 40 . + +data_comp_UFW +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +UFW AU1 AU1 AU AU 2.00 -5.313 -19.755 41.563 +UFW C20 C20 C CR6 0 -3.210 -22.389 43.079 +UFW C21 C21 C CH3 0 -3.833 -22.316 44.449 +UFW C10 C10 C CH2 0 -3.446 -29.864 39.873 +UFW C11 C11 C CH2 0 -4.397 -29.201 40.877 +UFW C12 C12 C CH2 0 -3.805 -29.002 42.281 +UFW C13 C13 C CH2 0 -4.774 -28.576 43.387 +UFW C14 C14 C C 0 -4.746 -27.091 43.678 +UFW C16 C16 C CH2 0 -5.990 -24.910 43.448 +UFW C22 C22 C CR16 0 -1.834 -22.185 42.980 +UFW C17 C17 C CH1 0 -6.222 -24.078 42.171 +UFW C19 C19 C CR6 0 -3.908 -22.716 41.897 +UFW O01 O01 O O 0 -1.539 -33.769 37.039 +UFW C02 C02 C CR5 0 -2.199 -32.724 36.938 +UFW N03 N03 N NH1 0 -2.072 -31.630 37.711 +UFW C04 C04 C CH1 0 -2.968 -30.552 37.347 +UFW C05 C05 C CH1 0 -3.782 -31.184 36.186 +UFW C06 C06 C CH2 0 -5.255 -31.273 36.586 +UFW S07 S07 S S2 0 -5.278 -31.354 38.371 +UFW N08 N08 N NH1 0 -3.161 -32.481 36.029 +UFW C09 C09 C CH1 0 -3.979 -30.082 38.453 +UFW N15 N15 N NH1 0 -5.775 -26.334 43.202 +UFW N18 N18 N NH0 0 -5.354 -22.847 41.883 +UFW C23 C23 C CR6 0 -1.156 -22.207 41.775 +UFW C24 C24 C CH3 0 0.339 -21.981 41.712 +UFW C25 C25 C CR16 0 -1.888 -22.451 40.629 +UFW C26 C26 C CR6 0 -3.272 -22.626 40.648 +UFW C27 C27 C CH3 0 -3.996 -22.928 39.359 +UFW C28 C28 C CSP -2 -6.111 -21.737 41.686 +UFW N30 N30 N NH0 0 -7.430 -22.054 41.708 +UFW C31 C31 C CR6 0 -8.479 -21.070 41.600 +UFW C32 C32 C CR6 0 -9.227 -20.693 42.734 +UFW C33 C33 C CH3 0 -9.094 -21.346 44.087 +UFW C34 C34 C CR16 0 -10.179 -19.685 42.575 +UFW C35 C35 C CR6 0 -10.372 -19.019 41.379 +UFW C36 C36 C CH3 0 -11.414 -17.929 41.253 +UFW C37 C37 C CR16 0 -9.578 -19.375 40.305 +UFW C38 C38 C CR6 0 -8.585 -20.351 40.397 +UFW C39 C39 C CH3 0 -7.791 -20.713 39.166 +UFW C40 C40 C CH2 0 -7.640 -23.498 41.988 +UFW O41 O41 O O 0 -3.820 -26.614 44.352 +UFW H1 H1 H H 0 -3.641 -23.134 44.937 +UFW H2 H2 H H 0 -4.795 -22.204 44.372 +UFW H3 H3 H H 0 -3.465 -21.559 44.937 +UFW H4 H4 H H 0 -2.634 -29.317 39.814 +UFW H5 H5 H H 0 -3.180 -30.737 40.233 +UFW H6 H6 H H 0 -5.210 -29.747 40.956 +UFW H7 H7 H H 0 -4.668 -28.323 40.528 +UFW H8 H8 H H 0 -3.089 -28.332 42.214 +UFW H9 H9 H H 0 -3.380 -29.844 42.557 +UFW H10 H10 H H 0 -4.539 -29.058 44.209 +UFW H11 H11 H H 0 -5.687 -28.842 43.143 +UFW H12 H12 H H 0 -6.767 -24.811 44.055 +UFW H13 H13 H H 0 -5.202 -24.552 43.917 +UFW H14 H14 H H 0 -1.343 -22.017 43.772 +UFW H15 H15 H H 0 -6.141 -24.694 41.400 +UFW H16 H16 H H 0 -1.492 -31.595 38.349 +UFW H17 H17 H H 0 -2.444 -29.784 37.017 +UFW H18 H18 H H 0 -3.678 -30.655 35.359 +UFW H19 H19 H H 0 -5.672 -32.081 36.195 +UFW H20 H20 H H 0 -5.749 -30.476 36.267 +UFW H21 H21 H H 0 -3.373 -33.054 35.420 +UFW H22 H22 H H 0 -4.379 -29.217 38.147 +UFW H23 H23 H H 0 -6.380 -26.720 42.702 +UFW H24 H24 H H 0 0.620 -21.426 42.459 +UFW H25 H25 H H 0 0.569 -21.534 40.879 +UFW H26 H26 H H 0 0.799 -22.836 41.755 +UFW H27 H27 H H 0 -1.436 -22.472 39.797 +UFW H28 H28 H H 0 -4.547 -23.721 39.471 +UFW H29 H29 H H 0 -3.358 -23.084 38.642 +UFW H30 H30 H H 0 -4.564 -22.175 39.123 +UFW H32 H32 H H 0 -9.460 -20.767 44.777 +UFW H33 H33 H H 0 -8.155 -21.509 44.281 +UFW H34 H34 H H 0 -9.574 -22.191 44.089 +UFW H35 H35 H H 0 -10.716 -19.445 43.317 +UFW H36 H36 H H 0 -12.162 -18.119 41.845 +UFW H37 H37 H H 0 -11.736 -17.885 40.336 +UFW H38 H38 H H 0 -11.021 -17.074 41.496 +UFW H39 H39 H H 0 -9.703 -18.926 39.481 +UFW H40 H40 H H 0 -6.876 -20.401 39.266 +UFW H41 H41 H H 0 -8.183 -20.297 38.379 +UFW H42 H42 H H 0 -7.792 -21.677 39.047 +UFW H43 H43 H H 0 -8.088 -23.937 41.230 +UFW H31 H31 H H 0 -8.189 -23.638 42.791 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +UFW C20 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CH3){1|C<2>,1|C<3>,3|C<4>} +UFW C21 C(C[6a]C[6a]2)(H)3 +UFW C10 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +UFW C11 C(CC[5]HH)(CCHH)(H)2 +UFW C12 C(CCHH)2(H)2 +UFW C13 C(CCHH)(CNO)(H)2 +UFW C14 C(CCHH)(NCH)(O) +UFW C16 C(C[5]C[5]N[5]H)(NCH)(H)2 +UFW C22 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|N<3>} +UFW C17 C[5](N[5]C[6a]C[5])(C[5]N[5]HH)(CHHN)(H){3|C<3>} +UFW C19 C[6a](C[6a]C[6a]C)2(N[5]C[5]2){1|C<3>,1|N<3>,2|C<4>,3|H<1>} +UFW O01 O(C[5]N[5]2) +UFW C02 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +UFW N03 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +UFW C04 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +UFW C05 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +UFW C06 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +UFW S07 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +UFW N08 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +UFW C09 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +UFW N15 N(CC[5]HH)(CCO)(H) +UFW N18 N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]N[5]){2|C<4>,2|H<1>,3|C<3>} +UFW C23 C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,2|C<4>} +UFW C24 C(C[6a]C[6a]2)(H)3 +UFW C25 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|N<3>} +UFW C26 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CH3){1|C<2>,1|C<3>,3|C<4>} +UFW C27 C(C[6a]C[6a]2)(H)3 +UFW C28 C[5](N[5]C[6a]C[5])2{1|C<4>,3|H<1>,4|C<3>} +UFW N30 N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]){1|H<1>,3|C<3>,3|C<4>} +UFW C31 C[6a](C[6a]C[6a]C)2(N[5]C[5]2){1|C<3>,1|C<4>,1|N<3>,4|H<1>} +UFW C32 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CH3){1|C<2>,1|C<3>,3|C<4>} +UFW C33 C(C[6a]C[6a]2)(H)3 +UFW C34 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|N<3>} +UFW C35 C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,2|C<4>} +UFW C36 C(C[6a]C[6a]2)(H)3 +UFW C37 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|N<3>} +UFW C38 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CH3){1|C<2>,1|C<3>,3|C<4>} +UFW C39 C(C[6a]C[6a]2)(H)3 +UFW C40 C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2{3|C<3>} +UFW O41 O(CCN) +UFW H1 H(CC[6a]HH) +UFW H2 H(CC[6a]HH) +UFW H3 H(CC[6a]HH) +UFW H4 H(CC[5]CH) +UFW H5 H(CC[5]CH) +UFW H6 H(CCCH) +UFW H7 H(CCCH) +UFW H8 H(CCCH) +UFW H9 H(CCCH) +UFW H10 H(CCCH) +UFW H11 H(CCCH) +UFW H12 H(CC[5]HN) +UFW H13 H(CC[5]HN) +UFW H14 H(C[6a]C[6a]2) +UFW H15 H(C[5]C[5]N[5]C) +UFW H16 H(N[5]C[5,5]C[5]) +UFW H17 H(C[5,5]C[5,5]C[5]N[5]) +UFW H18 H(C[5,5]C[5,5]C[5]N[5]) +UFW H19 H(C[5]C[5,5]S[5]H) +UFW H20 H(C[5]C[5,5]S[5]H) +UFW H21 H(N[5]C[5,5]C[5]) +UFW H22 H(C[5]C[5,5]S[5]C) +UFW H23 H(NCC) +UFW H24 H(CC[6a]HH) +UFW H25 H(CC[6a]HH) +UFW H26 H(CC[6a]HH) +UFW H27 H(C[6a]C[6a]2) +UFW H28 H(CC[6a]HH) +UFW H29 H(CC[6a]HH) +UFW H30 H(CC[6a]HH) +UFW H32 H(CC[6a]HH) +UFW H33 H(CC[6a]HH) +UFW H34 H(CC[6a]HH) +UFW H35 H(C[6a]C[6a]2) +UFW H36 H(CC[6a]HH) +UFW H37 H(CC[6a]HH) +UFW H38 H(CC[6a]HH) +UFW H39 H(C[6a]C[6a]2) +UFW H40 H(CC[6a]HH) +UFW H41 H(CC[6a]HH) +UFW H42 H(CC[6a]HH) +UFW H43 H(C[5]C[5]N[5]H) +UFW H31 H(C[5]C[5]N[5]H) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +UFW AU1 C28 SINGLE n 2.09 0.2 2.09 0.2 +UFW C05 N08 SINGLE n 1.447 0.0100 1.447 0.0100 +UFW C02 N08 SINGLE n 1.346 0.0100 1.346 0.0100 +UFW C05 C06 SINGLE n 1.529 0.0100 1.529 0.0100 +UFW C04 C05 SINGLE n 1.547 0.0194 1.547 0.0194 +UFW C06 S07 SINGLE n 1.787 0.0200 1.787 0.0200 +UFW O01 C02 DOUBLE n 1.240 0.0100 1.240 0.0100 +UFW C02 N03 SINGLE n 1.346 0.0100 1.346 0.0100 +UFW N03 C04 SINGLE n 1.446 0.0100 1.446 0.0100 +UFW C04 C09 SINGLE n 1.556 0.0200 1.556 0.0200 +UFW S07 C09 SINGLE n 1.818 0.0148 1.818 0.0148 +UFW C10 C09 SINGLE n 1.519 0.0178 1.519 0.0178 +UFW C38 C39 SINGLE n 1.504 0.0100 1.504 0.0100 +UFW C26 C27 SINGLE n 1.504 0.0100 1.504 0.0100 +UFW C10 C11 SINGLE n 1.530 0.0100 1.530 0.0100 +UFW C37 C38 DOUBLE y 1.394 0.0100 1.394 0.0100 +UFW C35 C37 SINGLE y 1.386 0.0119 1.386 0.0119 +UFW C31 C38 SINGLE y 1.398 0.0100 1.398 0.0100 +UFW C25 C26 DOUBLE y 1.394 0.0100 1.394 0.0100 +UFW C23 C25 SINGLE y 1.386 0.0119 1.386 0.0119 +UFW C19 C26 SINGLE y 1.398 0.0100 1.398 0.0100 +UFW C11 C12 SINGLE n 1.521 0.0200 1.521 0.0200 +UFW C35 C36 SINGLE n 1.511 0.0100 1.511 0.0100 +UFW C34 C35 DOUBLE y 1.386 0.0119 1.386 0.0119 +UFW N30 C31 SINGLE n 1.431 0.0100 1.431 0.0100 +UFW N30 C40 SINGLE n 1.481 0.0100 1.481 0.0100 +UFW C28 N30 SINGLE n 1.362 0.0200 1.362 0.0200 +UFW C31 C32 DOUBLE y 1.398 0.0100 1.398 0.0100 +UFW C23 C24 SINGLE n 1.511 0.0100 1.511 0.0100 +UFW C17 C40 SINGLE n 1.533 0.0100 1.533 0.0100 +UFW C22 C23 DOUBLE y 1.386 0.0119 1.386 0.0119 +UFW C17 N18 SINGLE n 1.481 0.0200 1.481 0.0200 +UFW C19 N18 SINGLE n 1.413 0.0200 1.413 0.0200 +UFW N18 C28 SINGLE n 1.362 0.0200 1.362 0.0200 +UFW C16 C17 SINGLE n 1.532 0.0100 1.532 0.0100 +UFW C20 C19 DOUBLE y 1.398 0.0100 1.398 0.0100 +UFW C12 C13 SINGLE n 1.517 0.0200 1.517 0.0200 +UFW C32 C34 SINGLE y 1.394 0.0100 1.394 0.0100 +UFW C14 O41 DOUBLE n 1.234 0.0183 1.234 0.0183 +UFW C32 C33 SINGLE n 1.504 0.0100 1.504 0.0100 +UFW C20 C22 SINGLE y 1.394 0.0100 1.394 0.0100 +UFW C13 C14 SINGLE n 1.510 0.0100 1.510 0.0100 +UFW C14 N15 SINGLE n 1.345 0.0144 1.345 0.0144 +UFW C20 C21 SINGLE n 1.504 0.0100 1.504 0.0100 +UFW C16 N15 SINGLE n 1.456 0.0100 1.456 0.0100 +UFW C21 H1 SINGLE n 1.092 0.0100 0.972 0.0144 +UFW C21 H2 SINGLE n 1.092 0.0100 0.972 0.0144 +UFW C21 H3 SINGLE n 1.092 0.0100 0.972 0.0144 +UFW C10 H4 SINGLE n 1.092 0.0100 0.980 0.0163 +UFW C10 H5 SINGLE n 1.092 0.0100 0.980 0.0163 +UFW C11 H6 SINGLE n 1.092 0.0100 0.982 0.0163 +UFW C11 H7 SINGLE n 1.092 0.0100 0.982 0.0163 +UFW C12 H8 SINGLE n 1.092 0.0100 0.982 0.0161 +UFW C12 H9 SINGLE n 1.092 0.0100 0.982 0.0161 +UFW C13 H10 SINGLE n 1.092 0.0100 0.981 0.0172 +UFW C13 H11 SINGLE n 1.092 0.0100 0.981 0.0172 +UFW C16 H12 SINGLE n 1.092 0.0100 0.990 0.0109 +UFW C16 H13 SINGLE n 1.092 0.0100 0.990 0.0109 +UFW C22 H14 SINGLE n 1.085 0.0150 0.947 0.0147 +UFW C17 H15 SINGLE n 1.092 0.0100 0.990 0.0112 +UFW N03 H16 SINGLE n 1.013 0.0120 0.863 0.0172 +UFW C04 H17 SINGLE n 1.092 0.0100 0.987 0.0184 +UFW C05 H18 SINGLE n 1.092 0.0100 0.987 0.0184 +UFW C06 H19 SINGLE n 1.092 0.0100 0.990 0.0100 +UFW C06 H20 SINGLE n 1.092 0.0100 0.990 0.0100 +UFW N08 H21 SINGLE n 1.013 0.0120 0.863 0.0172 +UFW C09 H22 SINGLE n 1.092 0.0100 1.000 0.0100 +UFW N15 H23 SINGLE n 1.013 0.0120 0.870 0.0200 +UFW C24 H24 SINGLE n 1.092 0.0100 0.972 0.0144 +UFW C24 H25 SINGLE n 1.092 0.0100 0.972 0.0144 +UFW C24 H26 SINGLE n 1.092 0.0100 0.972 0.0144 +UFW C25 H27 SINGLE n 1.085 0.0150 0.947 0.0147 +UFW C27 H28 SINGLE n 1.092 0.0100 0.972 0.0144 +UFW C27 H29 SINGLE n 1.092 0.0100 0.972 0.0144 +UFW C27 H30 SINGLE n 1.092 0.0100 0.972 0.0144 +UFW C33 H32 SINGLE n 1.092 0.0100 0.972 0.0144 +UFW C33 H33 SINGLE n 1.092 0.0100 0.972 0.0144 +UFW C33 H34 SINGLE n 1.092 0.0100 0.972 0.0144 +UFW C34 H35 SINGLE n 1.085 0.0150 0.947 0.0147 +UFW C36 H36 SINGLE n 1.092 0.0100 0.972 0.0144 +UFW C36 H37 SINGLE n 1.092 0.0100 0.972 0.0144 +UFW C36 H38 SINGLE n 1.092 0.0100 0.972 0.0144 +UFW C37 H39 SINGLE n 1.085 0.0150 0.947 0.0147 +UFW C39 H40 SINGLE n 1.092 0.0100 0.972 0.0144 +UFW C39 H41 SINGLE n 1.092 0.0100 0.972 0.0144 +UFW C39 H42 SINGLE n 1.092 0.0100 0.972 0.0144 +UFW C40 H43 SINGLE n 1.092 0.0100 0.984 0.0100 +UFW C40 H31 SINGLE n 1.092 0.0100 0.984 0.0100 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +UFW AU1 C28 N30 120.0000 5.0 +UFW AU1 C28 N18 120.0000 5.0 +UFW C19 C20 C22 117.633 1.50 +UFW C19 C20 C21 121.753 1.50 +UFW C22 C20 C21 120.614 1.50 +UFW C20 C21 H1 109.536 1.50 +UFW C20 C21 H2 109.536 1.50 +UFW C20 C21 H3 109.536 1.50 +UFW H1 C21 H2 109.334 1.91 +UFW H1 C21 H3 109.334 1.91 +UFW H2 C21 H3 109.334 1.91 +UFW C09 C10 C11 114.367 3.00 +UFW C09 C10 H4 108.636 1.50 +UFW C09 C10 H5 108.636 1.50 +UFW C11 C10 H4 108.645 1.50 +UFW C11 C10 H5 108.645 1.50 +UFW H4 C10 H5 107.591 1.50 +UFW C10 C11 C12 112.579 3.00 +UFW C10 C11 H6 109.093 1.50 +UFW C10 C11 H7 109.093 1.50 +UFW C12 C11 H6 108.661 1.50 +UFW C12 C11 H7 108.661 1.50 +UFW H6 C11 H7 107.572 1.94 +UFW C11 C12 C13 113.986 3.00 +UFW C11 C12 H8 108.606 1.80 +UFW C11 C12 H9 108.606 1.80 +UFW C13 C12 H8 108.843 1.50 +UFW C13 C12 H9 108.843 1.50 +UFW H8 C12 H9 107.566 1.82 +UFW C12 C13 C14 112.779 1.69 +UFW C12 C13 H10 108.951 1.50 +UFW C12 C13 H11 108.951 1.50 +UFW C14 C13 H10 108.933 1.50 +UFW C14 C13 H11 108.933 1.50 +UFW H10 C13 H11 107.827 1.56 +UFW O41 C14 C13 121.553 1.50 +UFW O41 C14 N15 122.417 1.50 +UFW C13 C14 N15 116.031 2.17 +UFW C17 C16 N15 111.439 3.00 +UFW C17 C16 H12 108.985 1.50 +UFW C17 C16 H13 108.985 1.50 +UFW N15 C16 H12 109.080 1.50 +UFW N15 C16 H13 109.080 1.50 +UFW H12 C16 H13 108.189 1.50 +UFW C23 C22 C20 122.123 1.50 +UFW C23 C22 H14 118.923 1.50 +UFW C20 C22 H14 118.954 1.50 +UFW C40 C17 N18 102.532 3.00 +UFW C40 C17 C16 113.530 3.00 +UFW C40 C17 H15 108.232 3.00 +UFW N18 C17 C16 110.546 3.00 +UFW N18 C17 H15 109.715 1.60 +UFW C16 C17 H15 109.167 1.65 +UFW C26 C19 N18 118.809 1.50 +UFW C26 C19 C20 122.381 1.50 +UFW N18 C19 C20 118.809 1.50 +UFW N08 C02 O01 125.896 1.55 +UFW N08 C02 N03 108.208 1.50 +UFW O01 C02 N03 125.896 1.55 +UFW C02 N03 C04 113.758 1.58 +UFW C02 N03 H16 121.984 3.00 +UFW C04 N03 H16 124.258 3.00 +UFW C05 C04 N03 102.833 1.50 +UFW C05 C04 C09 108.461 1.50 +UFW C05 C04 H17 110.728 1.50 +UFW N03 C04 C09 114.000 3.00 +UFW N03 C04 H17 110.185 1.50 +UFW C09 C04 H17 110.742 1.50 +UFW N08 C05 C06 114.000 3.00 +UFW N08 C05 C04 102.833 1.50 +UFW N08 C05 H18 110.185 1.50 +UFW C06 C05 C04 108.476 3.00 +UFW C06 C05 H18 110.608 1.50 +UFW C04 C05 H18 110.728 1.50 +UFW C05 C06 S07 106.405 3.00 +UFW C05 C06 H19 110.391 1.50 +UFW C05 C06 H20 110.391 1.50 +UFW S07 C06 H19 110.460 1.50 +UFW S07 C06 H20 110.460 1.50 +UFW H19 C06 H20 108.555 1.50 +UFW C06 S07 C09 89.912 3.00 +UFW C05 N08 C02 113.758 1.58 +UFW C05 N08 H21 124.258 3.00 +UFW C02 N08 H21 121.984 3.00 +UFW C04 C09 S07 104.439 3.00 +UFW C04 C09 C10 115.638 3.00 +UFW C04 C09 H22 108.008 1.50 +UFW S07 C09 C10 112.468 3.00 +UFW S07 C09 H22 107.905 1.50 +UFW C10 C09 H22 107.958 1.50 +UFW C14 N15 C16 123.208 3.00 +UFW C14 N15 H23 118.400 1.50 +UFW C16 N15 H23 118.391 3.00 +UFW C17 N18 C19 122.420 3.00 +UFW C17 N18 C28 114.640 1.50 +UFW C19 N18 C28 122.939 2.93 +UFW C25 C23 C24 120.947 1.50 +UFW C25 C23 C22 118.107 1.50 +UFW C24 C23 C22 120.947 1.50 +UFW C23 C24 H24 109.565 1.50 +UFW C23 C24 H25 109.565 1.50 +UFW C23 C24 H26 109.565 1.50 +UFW H24 C24 H25 109.334 1.91 +UFW H24 C24 H26 109.334 1.91 +UFW H25 C24 H26 109.334 1.91 +UFW C26 C25 C23 122.123 1.50 +UFW C26 C25 H27 118.954 1.50 +UFW C23 C25 H27 118.923 1.50 +UFW C27 C26 C25 120.614 1.50 +UFW C27 C26 C19 121.753 1.50 +UFW C25 C26 C19 117.633 1.50 +UFW C26 C27 H28 109.536 1.50 +UFW C26 C27 H29 109.536 1.50 +UFW C26 C27 H30 109.536 1.50 +UFW H28 C27 H29 109.334 1.91 +UFW H28 C27 H30 109.334 1.91 +UFW H29 C27 H30 109.334 1.91 +UFW N30 C28 N18 120.000 3.00 +UFW C31 N30 C40 120.814 3.00 +UFW C31 N30 C28 123.742 2.93 +UFW C40 N30 C28 115.443 1.50 +UFW C38 C31 N30 118.809 1.50 +UFW C38 C31 C32 122.381 1.50 +UFW N30 C31 C32 118.809 1.50 +UFW C31 C32 C34 117.633 1.50 +UFW C31 C32 C33 121.753 1.50 +UFW C34 C32 C33 120.614 1.50 +UFW C32 C33 H32 109.536 1.50 +UFW C32 C33 H33 109.536 1.50 +UFW C32 C33 H34 109.536 1.50 +UFW H32 C33 H33 109.334 1.91 +UFW H32 C33 H34 109.334 1.91 +UFW H33 C33 H34 109.334 1.91 +UFW C35 C34 C32 122.123 1.50 +UFW C35 C34 H35 118.923 1.50 +UFW C32 C34 H35 118.954 1.50 +UFW C37 C35 C36 120.947 1.50 +UFW C37 C35 C34 118.107 1.50 +UFW C36 C35 C34 120.947 1.50 +UFW C35 C36 H36 109.565 1.50 +UFW C35 C36 H37 109.565 1.50 +UFW C35 C36 H38 109.565 1.50 +UFW H36 C36 H37 109.334 1.91 +UFW H36 C36 H38 109.334 1.91 +UFW H37 C36 H38 109.334 1.91 +UFW C38 C37 C35 122.123 1.50 +UFW C38 C37 H39 118.954 1.50 +UFW C35 C37 H39 118.923 1.50 +UFW C39 C38 C37 120.614 1.50 +UFW C39 C38 C31 121.753 1.50 +UFW C37 C38 C31 117.633 1.50 +UFW C38 C39 H40 109.536 1.50 +UFW C38 C39 H41 109.536 1.50 +UFW C38 C39 H42 109.536 1.50 +UFW H40 C39 H41 109.334 1.91 +UFW H40 C39 H42 109.334 1.91 +UFW H41 C39 H42 109.334 1.91 +UFW N30 C40 C17 102.532 3.00 +UFW N30 C40 H43 111.397 1.50 +UFW N30 C40 H31 111.397 1.50 +UFW C17 C40 H43 110.698 1.50 +UFW C17 C40 H31 110.698 1.50 +UFW H43 C40 H31 109.038 1.50 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +UFW sp2_sp3_1 C19 C20 C21 H1 150.000 20.0 6 +UFW const_0 C26 C19 C20 C21 180.000 0.0 1 +UFW const_1 C21 C20 C22 C23 180.000 0.0 1 +UFW sp2_sp2_1 C26 C19 N18 C17 180.000 5.0 2 +UFW const_2 N18 C19 C26 C27 0.000 0.0 1 +UFW sp2_sp2_2 O01 C02 N03 C04 180.000 5.0 1 +UFW sp2_sp2_3 O01 C02 N08 C05 180.000 5.0 1 +UFW sp2_sp3_2 C02 N03 C04 C05 0.000 20.0 6 +UFW sp3_sp3_1 N03 C04 C05 N08 60.000 10.0 3 +UFW sp3_sp3_2 C05 C04 C09 C10 -60.000 10.0 3 +UFW sp3_sp3_3 N08 C05 C06 S07 180.000 10.0 3 +UFW sp2_sp3_3 C02 N08 C05 C06 120.000 20.0 6 +UFW sp3_sp3_4 C05 C06 S07 C09 60.000 10.0 3 +UFW sp3_sp3_5 C10 C09 S07 C06 180.000 10.0 3 +UFW sp2_sp2_4 N30 C28 N18 C17 0.000 5.0 1 +UFW sp2_sp3_4 C25 C23 C24 H24 150.000 20.0 6 +UFW const_3 C24 C23 C25 C26 180.000 0.0 1 +UFW const_4 C23 C25 C26 C27 180.000 0.0 1 +UFW sp2_sp3_5 C25 C26 C27 H28 150.000 20.0 6 +UFW sp2_sp2_5 N18 C28 N30 C31 180.000 5.0 1 +UFW sp2_sp2_6 C38 C31 N30 C40 180.000 5.0 2 +UFW sp2_sp3_6 C31 N30 C40 C17 180.000 20.0 6 +UFW const_5 C38 C31 C32 C33 180.000 0.0 1 +UFW const_6 N30 C31 C38 C39 0.000 0.0 1 +UFW sp3_sp3_6 C04 C09 C10 C11 180.000 10.0 3 +UFW sp3_sp3_7 C09 C10 C11 C12 180.000 10.0 3 +UFW sp2_sp3_7 C31 C32 C33 H32 150.000 20.0 6 +UFW const_7 C33 C32 C34 C35 180.000 0.0 1 +UFW const_8 C32 C34 C35 C36 180.000 0.0 1 +UFW sp2_sp3_8 C37 C35 C36 H36 150.000 20.0 6 +UFW const_9 C36 C35 C37 C38 180.000 0.0 1 +UFW const_10 C35 C37 C38 C39 180.000 0.0 1 +UFW sp2_sp3_9 C37 C38 C39 H40 150.000 20.0 6 +UFW sp3_sp3_8 C10 C11 C12 C13 180.000 10.0 3 +UFW sp3_sp3_9 C11 C12 C13 C14 180.000 10.0 3 +UFW sp2_sp3_10 O41 C14 C13 C12 120.000 20.0 6 +UFW sp2_sp2_7 O41 C14 N15 C16 0.000 5.0 2 +UFW sp2_sp3_11 C14 N15 C16 C17 120.000 20.0 6 +UFW sp3_sp3_10 N15 C16 C17 C40 180.000 10.0 3 +UFW const_11 C20 C22 C23 C24 180.000 0.0 1 +UFW sp2_sp3_12 C19 N18 C17 C16 -60.000 20.0 6 +UFW sp3_sp3_11 C16 C17 C40 N30 -60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +UFW chir_1 C17 N18 C40 C16 positive +UFW chir_2 C04 N03 C09 C05 positive +UFW chir_3 C05 N08 C06 C04 negative +UFW chir_4 C09 S07 C04 C10 positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +UFW plan-10 AU1 0.060 +UFW plan-10 C28 0.060 +UFW plan-10 N30 0.060 +UFW plan-10 N18 0.060 +UFW plan-1 C19 0.020 +UFW plan-1 C20 0.020 +UFW plan-1 C21 0.020 +UFW plan-1 C22 0.020 +UFW plan-1 C23 0.020 +UFW plan-1 C24 0.020 +UFW plan-1 C25 0.020 +UFW plan-1 C26 0.020 +UFW plan-1 C27 0.020 +UFW plan-1 H14 0.020 +UFW plan-1 H27 0.020 +UFW plan-1 N18 0.020 +UFW plan-2 C31 0.020 +UFW plan-2 C32 0.020 +UFW plan-2 C33 0.020 +UFW plan-2 C34 0.020 +UFW plan-2 C35 0.020 +UFW plan-2 C36 0.020 +UFW plan-2 C37 0.020 +UFW plan-2 C38 0.020 +UFW plan-2 C39 0.020 +UFW plan-2 H35 0.020 +UFW plan-2 H39 0.020 +UFW plan-2 N30 0.020 +UFW plan-3 C13 0.020 +UFW plan-3 C14 0.020 +UFW plan-3 N15 0.020 +UFW plan-3 O41 0.020 +UFW plan-4 C02 0.020 +UFW plan-4 N03 0.020 +UFW plan-4 N08 0.020 +UFW plan-4 O01 0.020 +UFW plan-5 C02 0.020 +UFW plan-5 C04 0.020 +UFW plan-5 H16 0.020 +UFW plan-5 N03 0.020 +UFW plan-6 C02 0.020 +UFW plan-6 C05 0.020 +UFW plan-6 H21 0.020 +UFW plan-6 N08 0.020 +UFW plan-7 C14 0.020 +UFW plan-7 C16 0.020 +UFW plan-7 H23 0.020 +UFW plan-7 N15 0.020 +UFW plan-8 C17 0.020 +UFW plan-8 C19 0.020 +UFW plan-8 C28 0.020 +UFW plan-8 N18 0.020 +UFW plan-9 C28 0.020 +UFW plan-9 C31 0.020 +UFW plan-9 C40 0.020 +UFW plan-9 N30 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +UFW ring-1 C20 YES +UFW ring-1 C22 YES +UFW ring-1 C19 YES +UFW ring-1 C23 YES +UFW ring-1 C25 YES +UFW ring-1 C26 YES +UFW ring-2 C02 NO +UFW ring-2 N03 NO +UFW ring-2 C04 NO +UFW ring-2 C05 NO +UFW ring-2 N08 NO +UFW ring-3 C04 NO +UFW ring-3 C05 NO +UFW ring-3 C06 NO +UFW ring-3 S07 NO +UFW ring-3 C09 NO +UFW ring-4 C17 NO +UFW ring-4 N18 NO +UFW ring-4 C28 NO +UFW ring-4 N30 NO +UFW ring-4 C40 NO +UFW ring-5 C31 YES +UFW ring-5 C32 YES +UFW ring-5 C34 YES +UFW ring-5 C35 YES +UFW ring-5 C37 YES +UFW ring-5 C38 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +UFW acedrg 311 'dictionary generator' +UFW 'acedrg_database' 12 'data source' +UFW rdkit 2019.09.1 'Chemoinformatics tool' +UFW servalcat 0.4.93 'optimization tool' +UFW metalCoord 0.1.63 'metal coordination analysis' diff --git a/u/UJI.cif b/u/UJI.cif new file mode 100644 index 000000000..c8e955d4b --- /dev/null +++ b/u/UJI.cif @@ -0,0 +1,92 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +UJI UJI tetrakis(oxidanyl)antimony NON-POLYMER 8 4 . + +data_comp_UJI +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +UJI SB02 SB02 SB SB 4.00 79.634 -13.436 11.823 +UJI O01 O01 O O -1 80.856 -14.194 13.256 +UJI O03 O03 O O -1 78.438 -12.647 13.261 +UJI O04 O04 O O -1 78.411 -12.679 10.391 +UJI O05 O05 O O -1 80.728 -11.727 11.794 +UJI H1 H1 H H 0 80.378 -14.532 13.894 +UJI H2 H2 H H 0 77.609 -12.766 13.044 +UJI H3 H3 H H 0 77.586 -12.801 10.621 +UJI H4 H4 H H 0 80.196 -11.044 11.782 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +UJI O01 O(H) +UJI O03 O(H) +UJI O04 O(H) +UJI O05 O(H) +UJI H1 H(O) +UJI H2 H(O) +UJI H3 H(O) +UJI H4 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +UJI O01 SB02 SINGLE n 2.03 0.11 2.03 0.11 +UJI SB02 O03 SINGLE n 2.03 0.11 2.03 0.11 +UJI SB02 O04 SINGLE n 2.03 0.11 2.03 0.11 +UJI SB02 O05 SINGLE n 2.03 0.11 2.03 0.11 +UJI O01 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +UJI O03 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +UJI O04 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +UJI O05 H4 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +UJI SB02 O01 H1 109.47 5.0 +UJI SB02 O03 H2 109.47 5.0 +UJI SB02 O04 H3 109.47 5.0 +UJI SB02 O05 H4 109.47 5.0 +UJI O03 SB02 O04 90.0 5.0 +UJI O03 SB02 O05 90.0 5.0 +UJI O03 SB02 O01 90.0 5.0 +UJI O04 SB02 O05 90.0 5.0 +UJI O04 SB02 O01 180.0 5.0 +UJI O05 SB02 O01 90.0 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +UJI acedrg 311 'dictionary generator' +UJI 'acedrg_database' 12 'data source' +UJI rdkit 2019.09.1 'Chemoinformatics tool' +UJI servalcat 0.4.93 'optimization tool' +UJI metalCoord 0.1.63 'metal coordination analysis' diff --git a/u/USN.cif b/u/USN.cif new file mode 100644 index 000000000..97fdfd52f --- /dev/null +++ b/u/USN.cif @@ -0,0 +1,865 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +USN USN "Dimethylated-F430 cofactor" NON-POLYMER 113 63 . + +data_comp_USN +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +USN NI NI NI NI 1.00 -3.130 -1.994 59.511 +USN NB NB N NRD5 1 -1.089 -2.016 59.803 +USN ND ND N NRD5 1 -5.183 -1.899 59.387 +USN C1 C1 C CH3 0 -9.152 1.960 59.806 +USN C1A C1A C CR5 0 -3.947 -3.986 57.433 +USN C1B C1B C CT 0 -0.058 -2.749 59.028 +USN C1C C1C C CR5 0 -2.296 0.051 61.561 +USN C1D C1D C CR56 0 -6.068 -1.099 59.871 +USN C2 C2 C CH3 0 -7.766 -2.332 61.214 +USN C2A C2A C CT 0 -3.759 -5.382 56.778 +USN C2B C2B C CT 0 1.303 -2.545 59.804 +USN C2C C2C C CH1 0 -2.669 1.337 62.278 +USN C2D C2D C CT 0 -7.516 -1.644 59.842 +USN C3A C3A C CH1 0 -2.471 -5.819 57.655 +USN C3B C3B C CH1 0 0.770 -2.233 61.251 +USN C3C C3C C CH1 0 -4.208 1.181 62.317 +USN C3D C3D C CH1 0 -7.378 -2.614 58.610 +USN C4A C4A C CH1 0 -1.833 -4.417 57.865 +USN C4B C4B C CR5 0 -0.527 -1.524 60.873 +USN C4C C4C C CR5 0 -4.441 0.307 61.101 +USN C4D C4D C CH1 0 -5.882 -2.965 58.633 +USN C5A C5A C CH2 0 -3.506 -5.199 55.236 +USN C5C C5C C CH2 0 -2.116 2.588 61.572 +USN C5D C5D C CH2 0 -8.554 -0.499 59.608 +USN C6A C6A C C 0 -2.851 -6.320 54.440 +USN C6B C6B C CR5 0 1.318 -1.371 57.699 +USN C6C C6C C C 0 -2.182 3.850 62.415 +USN C6D C6D C CH1 0 -8.298 0.811 60.356 +USN C7D C7D C CR6 0 -6.800 1.147 60.431 +USN C8B C8B C CH2 0 1.910 -1.326 59.074 +USN C8C C8C C CH2 0 -4.821 0.582 63.604 +USN C9A C9A C CH3 0 -5.026 -6.256 56.973 +USN C9B C9B C CH3 0 2.339 -3.700 59.742 +USN C9C C9C C CH2 0 -5.180 1.589 64.699 +USN C9D C9D C CH2 0 -8.313 -3.826 58.392 +USN CAA CAA C CH2 0 -2.590 -6.777 58.858 +USN CAB CAB C CH2 0 0.450 -3.294 62.358 +USN CAC CAC C C 0 -5.447 0.954 66.052 +USN CAD CAD C C 0 -9.753 -3.462 58.075 +USN CBA CBA C CH2 0 -2.215 -8.235 58.588 +USN CBB CBB C CH2 0 0.717 -2.879 63.810 +USN CCA CCA C C 0 -2.393 -9.137 59.796 +USN CCB CCB C C 0 -0.071 -3.668 64.840 +USN CHA CHA C CH2 0 -5.140 -3.092 57.309 +USN CHB CHB C CH2 0 -0.659 -4.163 58.847 +USN CHC CHC C C1 0 -1.048 -0.515 61.653 +USN CHD CHD C CR6 0 -5.775 0.137 60.441 +USN N5B N5B N NH1 0 0.182 -2.070 57.742 +USN N8A N8A N NH2 0 -1.914 -6.011 53.544 +USN NA NA N NRD5 1 -2.995 -3.564 58.179 +USN NC NC N NRD5 -1 -3.322 -0.429 60.807 +USN O7A O7A O O 0 -3.193 -7.496 54.616 +USN O7B O7B O O 0 1.762 -0.818 56.687 +USN O7C O7C O OC -1 -1.187 4.110 63.125 +USN O8C O8C O O 0 -3.224 4.532 62.335 +USN O8D O8D O O 0 -6.480 2.325 60.547 +USN OBC OBC O OC -1 -6.617 0.611 66.319 +USN OBD OBD O OC -1 -10.544 -3.377 59.038 +USN OCC OCC O O 0 -4.482 0.808 66.831 +USN OCD OCD O O 0 -10.038 -3.276 56.873 +USN ODA ODA O OC -1 -3.458 -9.783 59.894 +USN ODB ODB O OC -1 -1.206 -3.251 65.155 +USN OEA OEA O O 0 -1.468 -9.188 60.634 +USN OEB OEB O O 0 0.454 -4.693 65.324 +USN H1 H1 H H 0 -9.042 2.748 60.365 +USN H2 H2 H H 0 -10.090 1.703 59.804 +USN H3 H3 H H 0 -8.871 2.170 58.898 +USN H5 H5 H H 0 -7.699 -1.680 61.933 +USN H4 H4 H H 0 -7.106 -3.030 61.365 +USN H6 H6 H H 0 -8.654 -2.728 61.227 +USN H11 H11 H H 0 -2.295 1.336 63.196 +USN H31 H31 H H 0 -1.840 -6.259 57.030 +USN H35 H35 H H 0 1.393 -1.575 61.652 +USN H47 H47 H H 0 -4.613 2.074 62.158 +USN H48 H48 H H 0 -7.520 -2.065 57.797 +USN H49 H49 H H 0 -1.438 -4.133 57.005 +USN H50 H50 H H 0 -5.781 -3.812 59.139 +USN H7 H7 H H 0 -4.356 -5.001 54.810 +USN H8 H8 H H 0 -2.960 -4.405 55.122 +USN H9 H9 H H 0 -2.618 2.736 60.742 +USN H10 H10 H H 0 -1.181 2.424 61.327 +USN H12 H12 H H 0 -9.444 -0.825 59.859 +USN H51 H51 H H 0 -8.586 -0.296 58.649 +USN H13 H13 H H 0 -8.601 0.677 61.279 +USN H14 H14 H H 0 1.673 -0.486 59.519 +USN H15 H15 H H 0 2.889 -1.386 59.029 +USN H16 H16 H H 0 -4.189 -0.076 63.980 +USN H17 H17 H H 0 -5.639 0.090 63.359 +USN H18 H18 H H 0 -5.331 -6.193 57.897 +USN H19 H19 H H 0 -4.816 -7.186 56.765 +USN H20 H20 H H 0 -5.743 -5.949 56.383 +USN H21 H21 H H 0 3.133 -3.463 60.250 +USN H22 H22 H H 0 2.590 -3.878 58.820 +USN H23 H23 H H 0 1.969 -4.514 60.113 +USN H24 H24 H H 0 -5.980 2.086 64.423 +USN H25 H25 H H 0 -4.448 2.237 64.798 +USN H26 H26 H H 0 -7.965 -4.359 57.651 +USN H27 H27 H H 0 -8.299 -4.388 59.187 +USN H28 H28 H H 0 -3.508 -6.751 59.200 +USN H29 H29 H H 0 -2.017 -6.457 59.584 +USN H30 H30 H H 0 0.969 -4.108 62.179 +USN H52 H52 H H 0 -0.504 -3.547 62.280 +USN H32 H32 H H 0 -1.276 -8.277 58.303 +USN H33 H33 H H 0 -2.765 -8.581 57.853 +USN H34 H34 H H 0 0.503 -1.927 63.919 +USN H53 H53 H H 0 1.674 -2.989 63.999 +USN H36 H36 H H 0 -5.748 -3.440 56.623 +USN H54 H54 H H 0 -4.850 -2.202 57.013 +USN H37 H37 H H 0 0.069 -4.758 58.577 +USN H55 H55 H H 0 -0.934 -4.463 59.738 +USN H38 H38 H H 0 -0.482 -0.171 62.331 +USN H39 H39 H H 0 -0.370 -2.080 57.080 +USN H40 H40 H H 0 -1.517 -6.655 53.078 +USN H41 H41 H H 0 -1.682 -5.165 53.398 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +USN NB N[5](C[5,5]C[5,5]N[5]C)(C[5]C[5]C){1|C<3>,2|H<1>,3|C<4>} +USN ND N[5](C[5,6]C[5,6]C[6])(C[5]C[5]CH){1|H<1>,2|C<3>,3|C<4>} +USN C1 C(C[6]C[6]2H)(H)3 +USN C1A C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]HH){2|C<4>,2|H<1>} +USN C1B C[5,5](C[5,5]C[5]2C)(N[5]C[5]H)(N[5]C[5])(CC[5]HH){1|C<3>,1|C<4>,1|O<1>,3|H<1>} +USN C1C C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>,1|H<1>} +USN C1D C[5,6](C[5,6]C[5]C[6]C)(C[6]C[5]C[6])(N[5]C[5]){1|N<2>,1|O<1>,4|C<4>,4|H<1>} +USN C2 C(C[5,6]C[5,6]C[5]C[6])(H)3 +USN C2A C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<4>,1|H<1>} +USN C2B C[5,5](C[5,5]N[5]2C)(C[5]C[5]CH)(C[5]C[5]HH)(CH3){1|C<3>,1|H<1>,1|O<1>} +USN C2C C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(H){1|C<3>} +USN C2D C[5,6](C[5,6]C[6]N[5])(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<3>,2|C<4>,2|H<1>} +USN C3A C[5](C[5]C[5]CC)(C[5]N[5]CH)(CCHH)(H){1|C<4>} +USN C3B C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]C)(CCHH)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>} +USN C3C C[5](C[5]C[6]N[5])(C[5]C[5]CH)(CCHH)(H){3|C<3>} +USN C3D C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]CH)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>} +USN C4A C[5](C[5]C[5]CH)(CC[5,5]HH)(N[5]C[5])(H){3|C<4>} +USN C4B C[5](C[5]C[5,5]CH)(N[5]C[5,5])(CC[5]H){1|N<3>,3|C<4>} +USN C4C C[5](C[6]C[5,6]C[6])(C[5]C[5]CH)(N[5]C[5]){1|C<3>,1|H<1>,1|N<2>,1|O<1>,3|C<4>} +USN C4D C[5](C[5]C[5,6]CH)(N[5]C[5,6])(CC[5]HH)(H){1|C<3>,2|C<4>} +USN C5A C(C[5]C[5]2C)(CNO)(H)2 +USN C5C C(C[5]C[5]2H)(COO)(H)2 +USN C5D C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]CH)(H)2{1|C<3>,1|H<1>,1|N<2>,1|O<1>,2|C<4>} +USN C6A C(CC[5]HH)(NHH)(O) +USN C6B C[5](C[5]C[5,5]HH)(N[5]C[5,5]H)(O){1|N<2>,3|C<4>} +USN C6C C(CC[5]HH)(O)2 +USN C6D C[6](C[6]C[5,6]HH)(C[6]C[6]O)(CH3)(H){2|C<3>,2|C<4>} +USN C7D C[6](C[6]C[5,6]C[5])(C[6]C[6]CH)(O){2|C<4>,2|H<1>,2|N<2>} +USN C8B C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]O)(H)2{1|C<3>,1|N<2>,2|C<4>,2|H<1>} +USN C8C C(C[5]C[5]2H)(CCHH)(H)2 +USN C9A C(C[5]C[5]2C)(H)3 +USN C9B C(C[5,5]C[5,5]C[5]2)(H)3 +USN C9C C(CC[5]HH)(COO)(H)2 +USN C9D C(C[5]C[5,6]C[5]H)(COO)(H)2 +USN CAA C(C[5]C[5]2H)(CCHH)(H)2 +USN CAB C(C[5]C[5,5]C[5]H)(CCHH)(H)2 +USN CAC C(CCHH)(O)2 +USN CAD C(CC[5]HH)(O)2 +USN CBA C(CC[5]HH)(COO)(H)2 +USN CBB C(CC[5]HH)(COO)(H)2 +USN CCA C(CCHH)(O)2 +USN CCB C(CCHH)(O)2 +USN CHA C(C[5]C[5]N[5]H)(C[5]C[5]N[5])(H)2 +USN CHB C(C[5,5]C[5,5]N[5]2)(C[5]C[5]N[5]H)(H)2 +USN CHC C(C[5]C[5]N[5])2(H) +USN CHD C[6](C[5,6]C[5,6]N[5])(C[5]C[5]N[5])(C[6]C[6]O){1|C<3>,2|H<1>,7|C<4>} +USN N5B N[5](C[5,5]C[5,5]N[5]C)(C[5]C[5]O)(H){1|C<3>,2|C<4>,2|H<1>} +USN N8A N(CCO)(H)2 +USN NA N[5](C[5]C[5]CH)(C[5]C[5]C){1|H<1>,3|C<4>} +USN NC N[5](C[5]C[5]C[6])(C[5]C[5]C){2|C<3>,2|C<4>,2|H<1>} +USN O7A O(CCN) +USN O7B O(C[5]C[5]N[5]) +USN O7C O(CCO) +USN O8C O(CCO) +USN O8D O(C[6]C[6]2) +USN OBC O(CCO) +USN OBD O(CCO) +USN OCC O(CCO) +USN OCD O(CCO) +USN ODA O(CCO) +USN ODB O(CCO) +USN OEA O(CCO) +USN OEB O(CCO) +USN H1 H(CC[6]HH) +USN H2 H(CC[6]HH) +USN H3 H(CC[6]HH) +USN H5 H(CC[5,6]HH) +USN H4 H(CC[5,6]HH) +USN H6 H(CC[5,6]HH) +USN H11 H(C[5]C[5]2C) +USN H31 H(C[5]C[5]2C) +USN H35 H(C[5]C[5,5]C[5]C) +USN H47 H(C[5]C[5]2C) +USN H48 H(C[5]C[5,6]C[5]C) +USN H49 H(C[5]C[5]N[5]C) +USN H50 H(C[5]C[5]N[5]C) +USN H7 H(CC[5]CH) +USN H8 H(CC[5]CH) +USN H9 H(CC[5]CH) +USN H10 H(CC[5]CH) +USN H12 H(C[6]C[5,6]C[6]H) +USN H51 H(C[6]C[5,6]C[6]H) +USN H13 H(C[6]C[6]2C) +USN H14 H(C[5]C[5,5]C[5]H) +USN H15 H(C[5]C[5,5]C[5]H) +USN H16 H(CC[5]CH) +USN H17 H(CC[5]CH) +USN H18 H(CC[5]HH) +USN H19 H(CC[5]HH) +USN H20 H(CC[5]HH) +USN H21 H(CC[5,5]HH) +USN H22 H(CC[5,5]HH) +USN H23 H(CC[5,5]HH) +USN H24 H(CCCH) +USN H25 H(CCCH) +USN H26 H(CC[5]CH) +USN H27 H(CC[5]CH) +USN H28 H(CC[5]CH) +USN H29 H(CC[5]CH) +USN H30 H(CC[5]CH) +USN H52 H(CC[5]CH) +USN H32 H(CCCH) +USN H33 H(CCCH) +USN H34 H(CCCH) +USN H53 H(CCCH) +USN H36 H(CC[5]2H) +USN H54 H(CC[5]2H) +USN H37 H(CC[5,5]C[5]H) +USN H55 H(CC[5,5]C[5]H) +USN H38 H(CC[5]2) +USN H39 H(N[5]C[5,5]C[5]) +USN H40 H(NCH) +USN H41 H(NCH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +USN NA NI SINGLE n 2.03 0.02 2.03 0.02 +USN NI ND SINGLE n 2.03 0.02 2.03 0.02 +USN NI NB SINGLE n 2.03 0.02 2.03 0.02 +USN NI NC SINGLE n 2.03 0.02 2.03 0.02 +USN C6A N8A SINGLE n 1.329 0.0100 1.329 0.0100 +USN C5A C6A SINGLE n 1.516 0.0100 1.516 0.0100 +USN C6A O7A DOUBLE n 1.236 0.0100 1.236 0.0100 +USN C2A C5A SINGLE n 1.547 0.0134 1.547 0.0134 +USN C6B O7B DOUBLE n 1.236 0.0100 1.236 0.0100 +USN C2A C9A SINGLE n 1.538 0.0100 1.538 0.0100 +USN C1A C2A SINGLE n 1.521 0.0180 1.521 0.0180 +USN C2A C3A SINGLE n 1.556 0.0187 1.556 0.0187 +USN C1A CHA SINGLE n 1.490 0.0157 1.490 0.0157 +USN C4D CHA SINGLE n 1.516 0.0172 1.516 0.0172 +USN C1A NA DOUBLE n 1.271 0.0134 1.271 0.0134 +USN C3A C4A SINGLE n 1.533 0.0142 1.533 0.0142 +USN C3A CAA SINGLE n 1.525 0.0100 1.525 0.0100 +USN CAD OCD DOUBLE n 1.249 0.0161 1.249 0.0161 +USN C6B N5B SINGLE n 1.335 0.0103 1.335 0.0103 +USN C1B N5B SINGLE n 1.458 0.0167 1.458 0.0167 +USN C6B C8B SINGLE n 1.503 0.0135 1.503 0.0135 +USN C4A NA SINGLE n 1.473 0.0164 1.473 0.0164 +USN C4A CHB SINGLE n 1.535 0.0179 1.535 0.0179 +USN C9D CAD SINGLE n 1.518 0.0135 1.518 0.0135 +USN CAD OBD SINGLE n 1.249 0.0161 1.249 0.0161 +USN C3D C9D SINGLE n 1.525 0.0150 1.525 0.0150 +USN C3D C4D SINGLE n 1.532 0.0123 1.532 0.0123 +USN C2D C3D SINGLE n 1.558 0.0134 1.558 0.0134 +USN ND C4D SINGLE n 1.479 0.0100 1.479 0.0100 +USN CAA CBA SINGLE n 1.521 0.0187 1.521 0.0187 +USN CBA CCA SINGLE n 1.518 0.0135 1.518 0.0135 +USN C1B CHB SINGLE n 1.535 0.0107 1.535 0.0107 +USN NB C1B SINGLE n 1.473 0.0121 1.473 0.0121 +USN C1B C2B SINGLE n 1.568 0.0100 1.568 0.0100 +USN C2B C8B SINGLE n 1.536 0.0100 1.536 0.0100 +USN ND C1D DOUBLE n 1.278 0.0103 1.278 0.0103 +USN NB C4B DOUBLE n 1.294 0.0168 1.294 0.0168 +USN C2D C5D SINGLE n 1.538 0.0153 1.538 0.0153 +USN C1D C2D SINGLE n 1.517 0.0186 1.517 0.0186 +USN C2 C2D SINGLE n 1.540 0.0105 1.540 0.0105 +USN C5D C6D SINGLE n 1.524 0.0100 1.524 0.0100 +USN CCA OEA DOUBLE n 1.249 0.0161 1.249 0.0161 +USN CCA ODA SINGLE n 1.249 0.0161 1.249 0.0161 +USN C1D CHD SINGLE n 1.348 0.0200 1.348 0.0200 +USN C2B C9B SINGLE n 1.531 0.0129 1.531 0.0129 +USN C2B C3B SINGLE n 1.562 0.0104 1.562 0.0104 +USN C7D CHD SINGLE n 1.385 0.0200 1.385 0.0200 +USN C4C CHD DOUBLE n 1.459 0.0200 1.459 0.0200 +USN C4C NC SINGLE n 1.366 0.0100 1.366 0.0100 +USN C1C NC SINGLE n 1.355 0.0191 1.355 0.0191 +USN C3B C4B SINGLE n 1.518 0.0114 1.518 0.0114 +USN C4B CHC SINGLE n 1.369 0.0200 1.369 0.0200 +USN C1 C6D SINGLE n 1.527 0.0100 1.527 0.0100 +USN C6D C7D SINGLE n 1.522 0.0131 1.522 0.0131 +USN C7D O8D DOUBLE n 1.223 0.0115 1.223 0.0115 +USN C3C C4C SINGLE n 1.508 0.0102 1.508 0.0102 +USN C3B CAB SINGLE n 1.533 0.0158 1.533 0.0158 +USN C1C CHC DOUBLE n 1.369 0.0200 1.369 0.0200 +USN C1C C2C SINGLE n 1.518 0.0114 1.518 0.0114 +USN C2C C5C SINGLE n 1.524 0.0163 1.524 0.0163 +USN C5C C6C SINGLE n 1.518 0.0135 1.518 0.0135 +USN C2C C3C SINGLE n 1.541 0.0154 1.541 0.0154 +USN C3C C8C SINGLE n 1.529 0.0151 1.529 0.0151 +USN CAB CBB SINGLE n 1.529 0.0107 1.529 0.0107 +USN C6C O8C DOUBLE n 1.249 0.0161 1.249 0.0161 +USN C6C O7C SINGLE n 1.249 0.0161 1.249 0.0161 +USN C8C C9C SINGLE n 1.526 0.0118 1.526 0.0118 +USN CBB CCB SINGLE n 1.518 0.0135 1.518 0.0135 +USN CCB OEB DOUBLE n 1.249 0.0161 1.249 0.0161 +USN CCB ODB SINGLE n 1.249 0.0161 1.249 0.0161 +USN C9C CAC SINGLE n 1.518 0.0135 1.518 0.0135 +USN CAC OCC DOUBLE n 1.249 0.0161 1.249 0.0161 +USN CAC OBC SINGLE n 1.249 0.0161 1.249 0.0161 +USN C1 H1 SINGLE n 1.092 0.0100 0.972 0.0150 +USN C1 H2 SINGLE n 1.092 0.0100 0.972 0.0150 +USN C1 H3 SINGLE n 1.092 0.0100 0.972 0.0150 +USN C2 H5 SINGLE n 1.092 0.0100 0.972 0.0188 +USN C2 H4 SINGLE n 1.092 0.0100 0.972 0.0188 +USN C2 H6 SINGLE n 1.092 0.0100 0.972 0.0188 +USN C2C H11 SINGLE n 1.092 0.0100 0.991 0.0125 +USN C3A H31 SINGLE n 1.092 0.0100 0.991 0.0126 +USN C3B H35 SINGLE n 1.092 0.0100 0.989 0.0172 +USN C3C H47 SINGLE n 1.092 0.0100 0.994 0.0124 +USN C3D H48 SINGLE n 1.092 0.0100 0.990 0.0164 +USN C4A H49 SINGLE n 1.092 0.0100 0.988 0.0162 +USN C4D H50 SINGLE n 1.092 0.0100 0.988 0.0192 +USN C5A H7 SINGLE n 1.092 0.0100 0.970 0.0132 +USN C5A H8 SINGLE n 1.092 0.0100 0.970 0.0132 +USN C5C H9 SINGLE n 1.092 0.0100 0.981 0.0114 +USN C5C H10 SINGLE n 1.092 0.0100 0.981 0.0114 +USN C5D H12 SINGLE n 1.092 0.0100 0.980 0.0107 +USN C5D H51 SINGLE n 1.092 0.0100 0.980 0.0107 +USN C6D H13 SINGLE n 1.092 0.0100 0.980 0.0146 +USN C8B H14 SINGLE n 1.092 0.0100 0.980 0.0142 +USN C8B H15 SINGLE n 1.092 0.0100 0.980 0.0142 +USN C8C H16 SINGLE n 1.092 0.0100 0.985 0.0191 +USN C8C H17 SINGLE n 1.092 0.0100 0.985 0.0191 +USN C9A H18 SINGLE n 1.092 0.0100 0.976 0.0200 +USN C9A H19 SINGLE n 1.092 0.0100 0.976 0.0200 +USN C9A H20 SINGLE n 1.092 0.0100 0.976 0.0200 +USN C9B H21 SINGLE n 1.092 0.0100 0.970 0.0200 +USN C9B H22 SINGLE n 1.092 0.0100 0.970 0.0200 +USN C9B H23 SINGLE n 1.092 0.0100 0.970 0.0200 +USN C9C H24 SINGLE n 1.092 0.0100 0.981 0.0172 +USN C9C H25 SINGLE n 1.092 0.0100 0.981 0.0172 +USN C9D H26 SINGLE n 1.092 0.0100 0.975 0.0153 +USN C9D H27 SINGLE n 1.092 0.0100 0.975 0.0153 +USN CAA H28 SINGLE n 1.092 0.0100 0.982 0.0146 +USN CAA H29 SINGLE n 1.092 0.0100 0.982 0.0146 +USN CAB H30 SINGLE n 1.092 0.0100 0.988 0.0200 +USN CAB H52 SINGLE n 1.092 0.0100 0.988 0.0200 +USN CBA H32 SINGLE n 1.092 0.0100 0.981 0.0172 +USN CBA H33 SINGLE n 1.092 0.0100 0.981 0.0172 +USN CBB H34 SINGLE n 1.092 0.0100 0.981 0.0172 +USN CBB H53 SINGLE n 1.092 0.0100 0.981 0.0172 +USN CHA H36 SINGLE n 1.092 0.0100 0.980 0.0183 +USN CHA H54 SINGLE n 1.092 0.0100 0.980 0.0183 +USN CHB H37 SINGLE n 1.092 0.0100 0.981 0.0162 +USN CHB H55 SINGLE n 1.092 0.0100 0.981 0.0162 +USN CHC H38 SINGLE n 1.085 0.0150 0.943 0.0200 +USN N5B H39 SINGLE n 1.013 0.0120 0.862 0.0100 +USN N8A H40 SINGLE n 1.013 0.0120 0.887 0.0200 +USN N8A H41 SINGLE n 1.013 0.0120 0.887 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +USN NI NA C1A 125.9360 5.0 +USN NI NA C4A 125.9360 5.0 +USN NI ND C4D 126.1775 5.0 +USN NI ND C1D 126.1775 5.0 +USN NI NB C1B 126.0560 5.0 +USN NI NB C4B 126.0560 5.0 +USN NI NC C4C 125.8525 5.0 +USN NI NC C1C 125.8525 5.0 +USN C1B NB C4B 107.888 3.00 +USN C4D ND C1D 107.645 1.50 +USN C6D C1 H1 109.478 1.50 +USN C6D C1 H2 109.478 1.50 +USN C6D C1 H3 109.478 1.50 +USN H1 C1 H2 109.302 2.22 +USN H1 C1 H3 109.302 2.22 +USN H2 C1 H3 109.302 2.22 +USN C2A C1A CHA 122.633 3.00 +USN C2A C1A NA 114.010 2.95 +USN CHA C1A NA 123.357 3.00 +USN N5B C1B CHB 111.721 1.50 +USN N5B C1B NB 112.189 3.00 +USN N5B C1B C2B 103.112 1.50 +USN CHB C1B NB 109.318 2.92 +USN CHB C1B C2B 115.105 3.00 +USN NB C1B C2B 104.598 1.76 +USN NC C1C CHC 123.425 3.00 +USN NC C1C C2C 113.183 1.78 +USN CHC C1C C2C 123.392 3.00 +USN ND C1D C2D 114.326 2.49 +USN ND C1D CHD 124.079 3.00 +USN C2D C1D CHD 121.595 3.00 +USN C2D C2 H5 109.547 1.79 +USN C2D C2 H4 109.547 1.79 +USN C2D C2 H6 109.547 1.79 +USN H5 C2 H4 109.325 1.85 +USN H5 C2 H6 109.325 1.85 +USN H4 C2 H6 109.325 1.85 +USN C5A C2A C9A 110.778 1.50 +USN C5A C2A C1A 111.549 3.00 +USN C5A C2A C3A 111.777 3.00 +USN C9A C2A C1A 111.549 3.00 +USN C9A C2A C3A 112.967 3.00 +USN C1A C2A C3A 103.889 3.00 +USN C1B C2B C8B 104.797 3.00 +USN C1B C2B C9B 115.424 1.50 +USN C1B C2B C3B 104.207 3.00 +USN C8B C2B C9B 110.913 1.50 +USN C8B C2B C3B 116.206 3.00 +USN C9B C2B C3B 113.988 1.50 +USN C1C C2C C5C 111.549 3.00 +USN C1C C2C C3C 101.953 1.50 +USN C1C C2C H11 111.033 3.00 +USN C5C C2C C3C 113.530 3.00 +USN C5C C2C H11 108.346 3.00 +USN C3C C2C H11 109.667 3.00 +USN C3D C2D C5D 114.473 1.88 +USN C3D C2D C1D 102.121 3.00 +USN C3D C2D C2 111.553 2.86 +USN C5D C2D C1D 109.251 3.00 +USN C5D C2D C2 110.926 1.50 +USN C1D C2D C2 111.194 3.00 +USN C2A C3A C4A 104.595 3.00 +USN C2A C3A CAA 113.530 3.00 +USN C2A C3A H31 107.215 1.50 +USN C4A C3A CAA 115.458 3.00 +USN C4A C3A H31 107.700 2.40 +USN CAA C3A H31 107.860 2.04 +USN C2B C3B C4B 103.456 3.00 +USN C2B C3B CAB 114.165 3.00 +USN C2B C3B H35 108.031 2.18 +USN C4B C3B CAB 111.549 3.00 +USN C4B C3B H35 110.301 3.00 +USN CAB C3B H35 107.866 2.18 +USN C4C C3C C2C 101.706 1.50 +USN C4C C3C C8C 113.181 3.00 +USN C4C C3C H47 109.880 3.00 +USN C2C C3C C8C 114.087 3.00 +USN C2C C3C H47 109.518 3.00 +USN C8C C3C H47 109.079 1.50 +USN C9D C3D C4D 113.530 3.00 +USN C9D C3D C2D 115.715 3.00 +USN C9D C3D H48 108.224 2.51 +USN C4D C3D C2D 104.071 2.36 +USN C4D C3D H48 108.340 1.99 +USN C2D C3D H48 107.252 1.50 +USN C3A C4A NA 104.755 3.00 +USN C3A C4A CHB 113.530 3.00 +USN C3A C4A H49 110.152 2.22 +USN NA C4A CHB 110.055 3.00 +USN NA C4A H49 110.121 1.50 +USN CHB C4A H49 108.531 2.84 +USN NB C4B C3B 113.240 2.95 +USN NB C4B CHC 124.145 3.00 +USN C3B C4B CHC 122.616 3.00 +USN CHD C4C NC 124.332 3.00 +USN CHD C4C C3C 123.671 3.00 +USN NC C4C C3C 111.997 1.50 +USN CHA C4D C3D 118.538 3.00 +USN CHA C4D ND 110.055 3.00 +USN CHA C4D H50 109.175 1.50 +USN C3D C4D ND 104.755 3.00 +USN C3D C4D H50 108.931 3.00 +USN ND C4D H50 108.777 1.50 +USN C6A C5A C2A 115.438 2.39 +USN C6A C5A H7 108.462 1.50 +USN C6A C5A H8 108.462 1.50 +USN C2A C5A H7 108.418 1.50 +USN C2A C5A H8 108.418 1.50 +USN H7 C5A H8 107.490 1.50 +USN C2C C5C C6C 112.827 3.00 +USN C2C C5C H9 108.626 1.50 +USN C2C C5C H10 108.626 1.50 +USN C6C C5C H9 108.667 1.50 +USN C6C C5C H10 108.667 1.50 +USN H9 C5C H10 107.554 1.50 +USN C2D C5D C6D 111.389 3.00 +USN C2D C5D H12 109.141 1.50 +USN C2D C5D H51 109.141 1.50 +USN C6D C5D H12 108.926 1.50 +USN C6D C5D H51 108.926 1.50 +USN H12 C5D H51 107.874 1.50 +USN N8A C6A C5A 116.762 3.00 +USN N8A C6A O7A 122.063 1.50 +USN C5A C6A O7A 121.175 2.80 +USN O7B C6B N5B 124.662 1.50 +USN O7B C6B C8B 126.747 1.50 +USN N5B C6B C8B 108.591 1.50 +USN C5C C6C O8C 117.000 3.00 +USN C5C C6C O7C 117.000 3.00 +USN O8C C6C O7C 125.999 3.00 +USN C5D C6D C1 111.906 1.50 +USN C5D C6D C7D 111.110 3.00 +USN C5D C6D H13 107.272 1.50 +USN C1 C6D C7D 110.835 2.01 +USN C1 C6D H13 107.317 3.00 +USN C7D C6D H13 106.923 1.50 +USN CHD C7D C6D 120.189 3.00 +USN CHD C7D O8D 120.431 1.77 +USN C6D C7D O8D 119.380 1.53 +USN C6B C8B C2B 103.456 3.00 +USN C6B C8B H14 110.552 1.50 +USN C6B C8B H15 110.552 1.50 +USN C2B C8B H14 110.354 1.50 +USN C2B C8B H15 110.354 1.50 +USN H14 C8B H15 108.834 1.85 +USN C3C C8C C9C 114.776 1.50 +USN C3C C8C H16 108.741 1.50 +USN C3C C8C H17 108.741 1.50 +USN C9C C8C H16 108.901 1.50 +USN C9C C8C H17 108.901 1.50 +USN H16 C8C H17 107.711 1.50 +USN C2A C9A H18 109.463 1.50 +USN C2A C9A H19 109.463 1.50 +USN C2A C9A H20 109.463 1.50 +USN H18 C9A H19 109.332 1.58 +USN H18 C9A H20 109.332 1.58 +USN H19 C9A H20 109.332 1.58 +USN C2B C9B H21 109.854 1.50 +USN C2B C9B H22 109.854 1.50 +USN C2B C9B H23 109.854 1.50 +USN H21 C9B H22 109.245 3.00 +USN H21 C9B H23 109.245 3.00 +USN H22 C9B H23 109.245 3.00 +USN C8C C9C CAC 113.560 3.00 +USN C8C C9C H24 108.907 1.50 +USN C8C C9C H25 108.907 1.50 +USN CAC C9C H24 108.600 1.50 +USN CAC C9C H25 108.600 1.50 +USN H24 C9C H25 107.539 1.50 +USN CAD C9D C3D 112.827 3.00 +USN CAD C9D H26 108.667 1.50 +USN CAD C9D H27 108.667 1.50 +USN C3D C9D H26 108.631 1.50 +USN C3D C9D H27 108.631 1.50 +USN H26 C9D H27 107.733 1.50 +USN C3A CAA CBA 113.680 2.22 +USN C3A CAA H28 108.584 1.50 +USN C3A CAA H29 108.584 1.50 +USN CBA CAA H28 108.901 1.50 +USN CBA CAA H29 108.901 1.50 +USN H28 CAA H29 107.711 1.50 +USN C3B CAB CBB 113.970 3.00 +USN C3B CAB H30 108.487 1.50 +USN C3B CAB H52 108.487 1.50 +USN CBB CAB H30 108.714 1.50 +USN CBB CAB H52 108.714 1.50 +USN H30 CAB H52 107.238 1.50 +USN C9C CAC OCC 118.035 1.95 +USN C9C CAC OBC 118.035 1.95 +USN OCC CAC OBC 123.930 1.82 +USN OCD CAD C9D 117.000 3.00 +USN OCD CAD OBD 125.999 3.00 +USN C9D CAD OBD 117.000 3.00 +USN CAA CBA CCA 113.560 3.00 +USN CAA CBA H32 108.907 1.50 +USN CAA CBA H33 108.907 1.50 +USN CCA CBA H32 108.600 1.50 +USN CCA CBA H33 108.600 1.50 +USN H32 CBA H33 107.539 1.50 +USN CAB CBB CCB 113.560 3.00 +USN CAB CBB H34 108.868 1.50 +USN CAB CBB H53 108.868 1.50 +USN CCB CBB H34 108.600 1.50 +USN CCB CBB H53 108.600 1.50 +USN H34 CBB H53 107.539 1.50 +USN CBA CCA OEA 118.035 1.95 +USN CBA CCA ODA 118.035 1.95 +USN OEA CCA ODA 123.930 1.82 +USN CBB CCB OEB 118.035 1.95 +USN CBB CCB ODB 118.035 1.95 +USN OEB CCB ODB 123.930 1.82 +USN C1A CHA C4D 112.855 3.00 +USN C1A CHA H36 109.451 1.50 +USN C1A CHA H54 109.451 1.50 +USN C4D CHA H36 109.047 1.50 +USN C4D CHA H54 109.047 1.50 +USN H36 CHA H54 107.466 1.50 +USN C4A CHB C1B 119.045 3.00 +USN C4A CHB H37 109.243 1.50 +USN C4A CHB H55 109.243 1.50 +USN C1B CHB H37 108.255 1.50 +USN C1B CHB H55 108.255 1.50 +USN H37 CHB H55 107.086 1.50 +USN C4B CHC C1C 124.283 3.00 +USN C4B CHC H38 117.859 2.75 +USN C1C CHC H38 117.859 2.75 +USN C1D CHD C7D 117.702 2.75 +USN C1D CHD C4C 118.881 3.00 +USN C7D CHD C4C 123.417 3.00 +USN C6B N5B C1B 113.028 1.50 +USN C6B N5B H39 123.106 1.50 +USN C1B N5B H39 123.866 3.00 +USN C6A N8A H40 119.975 1.50 +USN C6A N8A H41 119.975 1.50 +USN H40 N8A H41 120.050 3.00 +USN C1A NA C4A 108.128 3.00 +USN C4C NC C1C 108.295 1.50 +USN NB NI NC 90.02 3.65 +USN NB NI ND 180.0 4.32 +USN NB NI NA 90.02 3.65 +USN NC NI ND 90.02 3.65 +USN NC NI NA 180.0 4.32 +USN ND NI NA 90.02 3.65 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +USN sp2_sp2_1 CHC C4B NB C1B 180.000 5.0 1 +USN sp2_sp3_1 C4B NB C1B CHB -120.000 20.0 6 +USN sp3_sp3_1 C5C C2C C3C C8C -60.000 10.0 3 +USN sp3_sp3_2 C1C C2C C5C C6C 180.000 10.0 3 +USN sp3_sp3_3 C2 C2D C3D C9D -60.000 10.0 3 +USN sp3_sp3_4 C2 C2D C5D C6D 60.000 10.0 3 +USN sp3_sp3_5 CAA C3A C4A CHB 60.000 10.0 3 +USN sp3_sp3_6 C2A C3A CAA CBA 180.000 10.0 3 +USN sp2_sp3_2 CHC C4B C3B CAB -60.000 20.0 6 +USN sp3_sp3_7 C2B C3B CAB CBB 180.000 10.0 3 +USN sp2_sp3_3 CHD C4C C3C C8C -60.000 20.0 6 +USN sp3_sp3_8 C4C C3C C8C C9C 180.000 10.0 3 +USN sp3_sp3_9 C9D C3D C4D CHA -60.000 10.0 3 +USN sp3_sp3_10 C4D C3D C9D CAD 180.000 10.0 3 +USN sp3_sp3_11 C3A C4A CHB C1B 180.000 10.0 3 +USN sp2_sp3_4 C1A NA C4A CHB 120.000 20.0 6 +USN sp2_sp2_2 NB C4B CHC C1C 0.000 5.0 2 +USN sp2_sp2_3 NC C4C CHD C1D 0.000 5.0 2 +USN sp2_sp2_4 CHD C4C NC C1C 180.000 5.0 1 +USN sp3_sp3_12 C3D C4D CHA C1A 180.000 10.0 3 +USN sp2_sp3_5 C1D ND C4D CHA 120.000 20.0 6 +USN sp2_sp2_5 C2D C1D ND C4D 0.000 5.0 1 +USN sp2_sp3_6 N8A C6A C5A C2A 120.000 20.0 6 +USN sp2_sp3_7 O8C C6C C5C C2C 120.000 20.0 6 +USN sp3_sp3_13 C2D C5D C6D C1 180.000 10.0 3 +USN sp2_sp2_6 C5A C6A N8A H40 180.000 5.0 2 +USN sp2_sp3_8 O7B C6B C8B C2B 180.000 20.0 6 +USN sp2_sp2_7 O7B C6B N5B C1B 180.000 5.0 1 +USN sp2_sp3_9 O8D C7D C6D C1 -60.000 20.0 6 +USN sp2_sp2_8 O8D C7D CHD C1D 180.000 5.0 1 +USN sp3_sp3_14 C3C C8C C9C CAC 180.000 10.0 3 +USN sp3_sp3_15 H1 C1 C6D C5D 180.000 10.0 3 +USN sp2_sp3_10 OCC CAC C9C C8C 120.000 20.0 6 +USN sp2_sp3_11 OCD CAD C9D C3D 120.000 20.0 6 +USN sp3_sp3_16 C3A CAA CBA CCA 180.000 10.0 3 +USN sp3_sp3_17 C3B CAB CBB CCB 180.000 10.0 3 +USN sp2_sp3_12 OEA CCA CBA CAA 120.000 20.0 6 +USN sp2_sp3_13 OEB CCB CBB CAB 120.000 20.0 6 +USN sp2_sp3_14 C2A C1A CHA C4D -90.000 20.0 6 +USN sp2_sp2_9 CHA C1A NA C4A 180.000 5.0 1 +USN sp2_sp3_15 CHA C1A C2A C5A -60.000 20.0 6 +USN sp3_sp3_18 N5B C1B CHB C4A 180.000 10.0 3 +USN sp2_sp3_16 C6B N5B C1B CHB 120.000 20.0 6 +USN sp3_sp3_19 CHB C1B C2B C9B -60.000 10.0 3 +USN sp2_sp3_17 CHC C1C C2C C5C -60.000 20.0 6 +USN sp2_sp2_10 NC C1C CHC C4B 0.000 5.0 2 +USN sp2_sp2_11 CHC C1C NC C4C 180.000 5.0 1 +USN sp2_sp3_18 ND C1D C2D C2 -120.000 20.0 6 +USN sp2_sp2_12 ND C1D CHD C7D 180.000 5.0 1 +USN sp3_sp3_20 H5 C2 C2D C3D 180.000 10.0 3 +USN sp3_sp3_21 C5A C2A C3A CAA -60.000 10.0 3 +USN sp3_sp3_22 C9A C2A C5A C6A 180.000 10.0 3 +USN sp3_sp3_23 C5A C2A C9A H18 180.000 10.0 3 +USN sp3_sp3_24 C9B C2B C3B CAB -60.000 10.0 3 +USN sp3_sp3_25 C9B C2B C8B C6B 180.000 10.0 3 +USN sp3_sp3_26 C1B C2B C9B H21 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +USN chir_1 C1B NB N5B C2B negative +USN chir_2 C2A C1A C3A C5A positive +USN chir_3 C2B C1B C3B C8B positive +USN chir_4 C2C C1C C3C C5C positive +USN chir_5 C2D C1D C3D C5D positive +USN chir_6 C3A C4A C2A CAA positive +USN chir_7 C3B C4B C2B CAB positive +USN chir_8 C3C C4C C2C C8C positive +USN chir_9 C3D C4D C2D C9D positive +USN chir_10 C4A NA C3A CHB positive +USN chir_11 C4D ND C3D CHA negative +USN chir_12 C6D C7D C5D C1 positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +USN plan-18 NI 0.060 +USN plan-18 NA 0.060 +USN plan-18 C1A 0.060 +USN plan-18 C4A 0.060 +USN plan-19 NI 0.060 +USN plan-19 ND 0.060 +USN plan-19 C4D 0.060 +USN plan-19 C1D 0.060 +USN plan-20 NI 0.060 +USN plan-20 NB 0.060 +USN plan-20 C1B 0.060 +USN plan-20 C4B 0.060 +USN plan-21 NI 0.060 +USN plan-21 NC 0.060 +USN plan-21 C4C 0.060 +USN plan-21 C1C 0.060 +USN plan-1 C1A 0.020 +USN plan-1 C2A 0.020 +USN plan-1 CHA 0.020 +USN plan-1 NA 0.020 +USN plan-2 C1C 0.020 +USN plan-2 C2C 0.020 +USN plan-2 CHC 0.020 +USN plan-2 NC 0.020 +USN plan-3 C1D 0.020 +USN plan-3 C2D 0.020 +USN plan-3 CHD 0.020 +USN plan-3 ND 0.020 +USN plan-4 C3B 0.020 +USN plan-4 C4B 0.020 +USN plan-4 CHC 0.020 +USN plan-4 NB 0.020 +USN plan-5 C3C 0.020 +USN plan-5 C4C 0.020 +USN plan-5 CHD 0.020 +USN plan-5 NC 0.020 +USN plan-6 C5A 0.020 +USN plan-6 C6A 0.020 +USN plan-6 N8A 0.020 +USN plan-6 O7A 0.020 +USN plan-7 C6B 0.020 +USN plan-7 C8B 0.020 +USN plan-7 N5B 0.020 +USN plan-7 O7B 0.020 +USN plan-8 C5C 0.020 +USN plan-8 C6C 0.020 +USN plan-8 O7C 0.020 +USN plan-8 O8C 0.020 +USN plan-9 C6D 0.020 +USN plan-9 C7D 0.020 +USN plan-9 CHD 0.020 +USN plan-9 O8D 0.020 +USN plan-10 C9C 0.020 +USN plan-10 CAC 0.020 +USN plan-10 OBC 0.020 +USN plan-10 OCC 0.020 +USN plan-11 C9D 0.020 +USN plan-11 CAD 0.020 +USN plan-11 OBD 0.020 +USN plan-11 OCD 0.020 +USN plan-12 CBA 0.020 +USN plan-12 CCA 0.020 +USN plan-12 ODA 0.020 +USN plan-12 OEA 0.020 +USN plan-13 CBB 0.020 +USN plan-13 CCB 0.020 +USN plan-13 ODB 0.020 +USN plan-13 OEB 0.020 +USN plan-14 C1C 0.020 +USN plan-14 C4B 0.020 +USN plan-14 CHC 0.020 +USN plan-14 H38 0.020 +USN plan-15 C1D 0.020 +USN plan-15 C4C 0.020 +USN plan-15 C7D 0.020 +USN plan-15 CHD 0.020 +USN plan-16 C1B 0.020 +USN plan-16 C6B 0.020 +USN plan-16 H39 0.020 +USN plan-16 N5B 0.020 +USN plan-17 C6A 0.020 +USN plan-17 H40 0.020 +USN plan-17 H41 0.020 +USN plan-17 N8A 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +USN ring-1 NB NO +USN ring-1 C1B NO +USN ring-1 C2B NO +USN ring-1 C3B NO +USN ring-1 C4B NO +USN ring-2 C1C NO +USN ring-2 C2C NO +USN ring-2 C3C NO +USN ring-2 C4C NO +USN ring-2 NC NO +USN ring-3 ND NO +USN ring-3 C1D NO +USN ring-3 C2D NO +USN ring-3 C3D NO +USN ring-3 C4D NO +USN ring-4 C1D NO +USN ring-4 C2D NO +USN ring-4 C5D NO +USN ring-4 C6D NO +USN ring-4 C7D NO +USN ring-4 CHD NO +USN ring-5 C1A NO +USN ring-5 C2A NO +USN ring-5 C3A NO +USN ring-5 C4A NO +USN ring-5 NA NO +USN ring-6 C1B NO +USN ring-6 C2B NO +USN ring-6 C6B NO +USN ring-6 C8B NO +USN ring-6 N5B NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +USN acedrg 311 'dictionary generator' +USN 'acedrg_database' 12 'data source' +USN rdkit 2019.09.1 'Chemoinformatics tool' +USN servalcat 0.4.93 'optimization tool' +USN metalCoord 0.1.63 'metal coordination analysis' diff --git a/u/UVC.cif b/u/UVC.cif index 57ea9dcdc..736acf6f8 100644 --- a/u/UVC.cif +++ b/u/UVC.cif @@ -7,51 +7,52 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -UVC UVC 'URIDINE-2',3'-VANADATE ' NON-POLYMER 33 21 . +UVC UVC "URIDINE-2',3'-VANADATE" NON-POLYMER 32 20 . data_comp_UVC loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -UVC O2V O O 0.000 0.000 0.000 0.000 -UVC V V V 0.000 -0.370 0.730 -1.354 -UVC "O2'" O O2 0.000 -2.006 1.234 -0.669 -UVC O1V O OH1 0.000 1.214 0.185 -2.113 -UVC HOV1 H H 0.000 1.785 -0.331 -1.576 -UVC O3V O OH1 0.000 0.092 2.491 -1.607 -UVC HOV3 H H 0.000 -0.542 3.134 -1.355 -UVC "O3'" O O2 0.000 -1.321 -0.165 -2.649 -UVC "C3'" C CH1 0.000 -2.576 -0.566 -2.131 -UVC "H3'" H H 0.000 -2.642 -1.662 -2.081 -UVC "C2'" C CH1 0.000 -2.827 0.056 -0.743 -UVC "H2'" H H 0.000 -2.616 -0.650 0.072 -UVC "C4'" C CH1 0.000 -3.733 0.011 -2.974 -UVC "H4'" H H 0.000 -3.479 1.012 -3.349 -UVC "C5'" C CH2 0.000 -4.067 -0.929 -4.130 -UVC "H5'1" H H 0.000 -4.327 -1.913 -3.734 -UVC "H5'2" H H 0.000 -3.199 -1.020 -4.786 -UVC "O5'" O OH1 0.000 -5.171 -0.404 -4.869 -UVC "HO5'" H H 0.000 -5.380 -1.000 -5.600 -UVC "O4'" O O2 0.000 -4.838 0.079 -2.050 -UVC "C1'" C CH1 0.000 -4.305 0.482 -0.777 -UVC "H1'" H H 0.000 -4.382 1.573 -0.667 -UVC N1 N NR6 0.000 -5.042 -0.181 0.301 -UVC C6 C CR16 0.000 -5.681 0.571 1.248 -UVC H6 H H 0.000 -5.642 1.653 1.201 -UVC C5 C CR16 0.000 -6.361 -0.040 2.241 -UVC H5 H H 0.000 -6.871 0.544 2.997 -UVC C4 C CR6 0.000 -6.398 -1.454 2.282 -UVC O4 O O 0.000 -7.004 -2.029 3.167 -UVC N3 N NR16 0.000 -5.755 -2.160 1.329 -UVC HN3 H H 0.000 -5.774 -3.200 1.353 -UVC C2 C CR6 0.000 -5.088 -1.525 0.347 -UVC O2 O O 0.000 -4.513 -2.174 -0.505 +UVC V V V V 6.00 29.635 16.945 6.013 +UVC N1 N1 N NR6 0 31.827 13.527 9.370 +UVC C2 C2 C CR6 0 31.398 13.781 10.663 +UVC N3 N3 N NR16 0 32.320 13.513 11.647 +UVC C4 C4 C CR6 0 33.603 13.031 11.482 +UVC C5 C5 C CR16 0 33.976 12.798 10.118 +UVC C6 C6 C CR16 0 33.097 13.052 9.136 +UVC O2 O2 O O 0 30.286 14.210 10.931 +UVC O4 O4 O O 0 34.316 12.839 12.469 +UVC "C1'" C1' C CH1 0 30.872 13.807 8.260 +UVC "C2'" C2' C CH1 0 30.992 15.216 7.677 +UVC "O2'" O2' O OC -1 29.724 15.860 7.620 +UVC "C3'" C3' C CH1 0 31.612 15.024 6.314 +UVC "C4'" C4' C CH1 0 31.184 13.597 5.927 +UVC "O3'" O3' O OC -1 31.183 15.962 5.358 +UVC "O4'" O4' O O2 0 31.105 12.900 7.193 +UVC "C5'" C5' C CH2 0 32.099 12.835 4.988 +UVC "O5'" O5' O OH1 0 33.359 12.534 5.567 +UVC O1V O1V O O -1 30.247 18.361 6.473 +UVC O2V O2V O O -1 27.748 17.119 6.381 +UVC O3V O3V O O -1 29.178 17.222 4.159 +UVC HN3 HN3 H H 0 32.055 13.667 12.464 +UVC H5 H5 H H 0 34.832 12.470 9.914 +UVC H6 H6 H H 0 33.364 12.894 8.245 +UVC "H1'" H1' H H 0 29.948 13.673 8.578 +UVC "H2'" H2' H H 0 31.564 15.777 8.242 +UVC "H3'" H3' H H 0 32.584 15.143 6.347 +UVC "H4'" H4' H H 0 30.279 13.634 5.525 +UVC "H5'1" H5'1 H H 0 32.237 13.358 4.171 +UVC "H5'2" H5'2 H H 0 31.659 11.999 4.728 +UVC "HO5'" HO5' H H 0 33.827 12.110 5.004 +UVC HOV1 HOV1 H H 0 29.602 18.905 6.667 +UVC HOV3 HOV3 H H 0 28.388 16.902 4.005 loop_ _chem_comp_tree.comp_id @@ -59,87 +60,125 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -UVC O2V n/a V START -UVC V O2V "O3'" . -UVC "O2'" V . . -UVC O1V V HOV1 . -UVC HOV1 O1V . . -UVC O3V V HOV3 . -UVC HOV3 O3V . . -UVC "O3'" V "C3'" . -UVC "C3'" "O3'" "C4'" . -UVC "H3'" "C3'" . . -UVC "C2'" "C3'" "H2'" . -UVC "H2'" "C2'" . . -UVC "C4'" "C3'" "O4'" . -UVC "H4'" "C4'" . . -UVC "C5'" "C4'" "O5'" . -UVC "H5'1" "C5'" . . -UVC "H5'2" "C5'" . . -UVC "O5'" "C5'" "HO5'" . -UVC "HO5'" "O5'" . . -UVC "O4'" "C4'" "C1'" . -UVC "C1'" "O4'" N1 . -UVC "H1'" "C1'" . . -UVC N1 "C1'" C6 . -UVC C6 N1 C5 . -UVC H6 C6 . . -UVC C5 C6 C4 . -UVC H5 C5 . . -UVC C4 C5 N3 . -UVC O4 C4 . . -UVC N3 C4 C2 . -UVC HN3 N3 . . -UVC C2 N3 O2 . -UVC O2 C2 . END -UVC N1 C2 . ADD -UVC "C1'" "C2'" . ADD -UVC "C2'" "O2'" . ADD +UVC O2V n/a V START +UVC V O2V "O3'" . +UVC "O2'" V . . +UVC O1V V HOV1 . +UVC HOV1 O1V . . +UVC O3V V HOV3 . +UVC HOV3 O3V . . +UVC "O3'" V "C3'" . +UVC "C3'" "O3'" "C4'" . +UVC "H3'" "C3'" . . +UVC "C2'" "C3'" "H2'" . +UVC "H2'" "C2'" . . +UVC "C4'" "C3'" "O4'" . +UVC "H4'" "C4'" . . +UVC "C5'" "C4'" "O5'" . +UVC "H5'1" "C5'" . . +UVC "H5'2" "C5'" . . +UVC "O5'" "C5'" "HO5'" . +UVC "HO5'" "O5'" . . +UVC "O4'" "C4'" "C1'" . +UVC "C1'" "O4'" N1 . +UVC "H1'" "C1'" . . +UVC N1 "C1'" C6 . +UVC C6 N1 C5 . +UVC H6 C6 . . +UVC C5 C6 C4 . +UVC H5 C5 . . +UVC C4 C5 N3 . +UVC O4 C4 . . +UVC N3 C4 C2 . +UVC HN3 N3 . . +UVC C2 N3 O2 . +UVC O2 C2 . END +UVC N1 C2 . ADD +UVC "C1'" "C2'" . ADD +UVC "C2'" "O2'" . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +UVC N1 N[6a](C[5]C[5]O[5]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,1|O<1>,2|C<4>,3|H<1>} +UVC C2 C[6a](N[6a]C[6a]C[5])(N[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>} +UVC N3 N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +UVC C4 C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>} +UVC C5 C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +UVC C6 C[6a](N[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|O<1>} +UVC O2 O(C[6a]N[6a]2) +UVC O4 O(C[6a]C[6a]N[6a]) +UVC "C1'" C[5](N[6a]C[6a]2)(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|N<3>,2|O<1>,3|H<1>} +UVC "C2'" C[5](C[5]N[6a]O[5]H)(C[5]C[5]HO)(H)(O){1|C<4>,1|H<1>,2|C<3>} +UVC "O2'" O(C[5]C[5]2H) +UVC "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)(O){1|H<1>,1|N<3>} +UVC "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<1>,2|H<1>} +UVC "O3'" O(C[5]C[5]2H) +UVC "O4'" O[5](C[5]N[6a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<1>} +UVC "C5'" C(C[5]C[5]O[5]H)(OH)(H)2 +UVC "O5'" O(CC[5]HH)(H) +UVC O1V O(H) +UVC O2V O +UVC O3V O(H) +UVC HN3 H(N[6a]C[6a]2) +UVC H5 H(C[6a]C[6a]2) +UVC H6 H(C[6a]C[6a]N[6a]) +UVC "H1'" H(C[5]N[6a]C[5]O[5]) +UVC "H2'" H(C[5]C[5]2O) +UVC "H3'" H(C[5]C[5]2O) +UVC "H4'" H(C[5]C[5]O[5]C) +UVC "H5'1" H(CC[5]HO) +UVC "H5'2" H(CC[5]HO) +UVC "HO5'" H(OC) +UVC HOV1 H(O) +UVC HOV3 H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -UVC N1 C2 single 1.410 0.020 1.410 0.020 -UVC C6 N1 single 1.337 0.020 1.337 0.020 -UVC N1 "C1'" single 1.465 0.020 1.465 0.020 -UVC C2 N3 single 1.337 0.020 1.337 0.020 -UVC O2 C2 double 1.250 0.020 1.250 0.020 -UVC N3 C4 single 1.337 0.020 1.337 0.020 -UVC HN3 N3 single 1.016 0.010 0.899 0.007 -UVC C4 C5 single 1.390 0.020 1.390 0.020 -UVC O4 C4 double 1.250 0.020 1.250 0.020 -UVC C5 C6 double 1.390 0.020 1.390 0.020 -UVC H5 C5 single 1.082 0.013 0.975 0.010 -UVC H6 C6 single 1.082 0.013 0.975 0.010 -UVC "C1'" "C2'" single 1.524 0.020 1.524 0.020 -UVC "C1'" "O4'" single 1.426 0.020 1.426 0.020 -UVC "H1'" "C1'" single 1.089 0.010 0.989 0.005 -UVC "C2'" "O2'" single 1.426 0.020 1.426 0.020 -UVC "C2'" "C3'" single 1.524 0.020 1.524 0.020 -UVC "H2'" "C2'" single 1.089 0.010 0.989 0.005 -UVC "O2'" V single 2.004 0.020 2.004 0.020 -UVC "C4'" "C3'" single 1.524 0.020 1.524 0.020 -UVC "C3'" "O3'" single 1.426 0.020 1.426 0.020 -UVC "H3'" "C3'" single 1.089 0.010 0.989 0.005 -UVC "O4'" "C4'" single 1.426 0.020 1.426 0.020 -UVC "C5'" "C4'" single 1.524 0.020 1.524 0.020 -UVC "H4'" "C4'" single 1.089 0.010 0.989 0.005 -UVC "O3'" V single 2.004 0.020 2.004 0.020 -UVC "O5'" "C5'" single 1.432 0.020 1.432 0.020 -UVC "H5'1" "C5'" single 1.089 0.010 0.989 0.005 -UVC "H5'2" "C5'" single 1.089 0.010 0.989 0.005 -UVC "HO5'" "O5'" single 0.970 0.012 0.839 0.014 -UVC O1V V single 2.105 0.020 2.105 0.020 -UVC V O2V double 1.910 0.020 1.910 0.020 -UVC O3V V single 2.105 0.020 2.105 0.020 -UVC HOV1 O1V single 0.970 0.012 0.839 0.014 -UVC HOV3 O3V single 0.970 0.012 0.839 0.014 +UVC "O2'" V SINGLE n 1.93 0.06 1.93 0.06 +UVC "O3'" V SINGLE n 1.93 0.06 1.93 0.06 +UVC V O1V SINGLE n 1.61 0.03 1.61 0.03 +UVC V O2V SINGLE n 1.93 0.06 1.93 0.06 +UVC V O3V SINGLE n 1.93 0.06 1.93 0.06 +UVC N1 C2 SINGLE y 1.381 0.0100 1.381 0.0100 +UVC N1 C6 SINGLE y 1.371 0.0100 1.371 0.0100 +UVC N1 "C1'" SINGLE n 1.473 0.0131 1.473 0.0131 +UVC C2 N3 SINGLE y 1.375 0.0100 1.375 0.0100 +UVC C2 O2 DOUBLE n 1.221 0.0100 1.221 0.0100 +UVC N3 C4 SINGLE y 1.382 0.0100 1.382 0.0100 +UVC C4 C5 SINGLE y 1.435 0.0100 1.435 0.0100 +UVC C4 O4 DOUBLE n 1.233 0.0100 1.233 0.0100 +UVC C5 C6 DOUBLE y 1.342 0.0100 1.342 0.0100 +UVC "C1'" "C2'" SINGLE n 1.524 0.0134 1.524 0.0134 +UVC "C1'" "O4'" SINGLE n 1.415 0.0100 1.415 0.0100 +UVC "C2'" "O2'" SINGLE n 1.422 0.0198 1.422 0.0198 +UVC "C2'" "C3'" SINGLE n 1.513 0.0200 1.513 0.0200 +UVC "C3'" "C4'" SINGLE n 1.532 0.0200 1.532 0.0200 +UVC "C3'" "O3'" SINGLE n 1.408 0.0188 1.408 0.0188 +UVC "C4'" "O4'" SINGLE n 1.447 0.0100 1.447 0.0100 +UVC "C4'" "C5'" SINGLE n 1.510 0.0152 1.510 0.0152 +UVC "C5'" "O5'" SINGLE n 1.418 0.0110 1.418 0.0110 +UVC N3 HN3 SINGLE n 1.013 0.0120 0.872 0.0200 +UVC C5 H5 SINGLE n 1.085 0.0150 0.939 0.0100 +UVC C6 H6 SINGLE n 1.085 0.0150 0.944 0.0121 +UVC "C1'" "H1'" SINGLE n 1.092 0.0100 0.986 0.0125 +UVC "C2'" "H2'" SINGLE n 1.092 0.0100 0.980 0.0173 +UVC "C3'" "H3'" SINGLE n 1.092 0.0100 0.978 0.0200 +UVC "C4'" "H4'" SINGLE n 1.092 0.0100 0.988 0.0185 +UVC "C5'" "H5'1" SINGLE n 1.092 0.0100 0.979 0.0200 +UVC "C5'" "H5'2" SINGLE n 1.092 0.0100 0.979 0.0200 +UVC "O5'" "HO5'" SINGLE n 0.972 0.0180 0.846 0.0200 +UVC O1V HOV1 SINGLE n 0.972 0.0180 0.866 0.0200 +UVC O3V HOV3 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -148,70 +187,70 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -UVC O2V V "O2'" 90.000 3.000 -UVC O2V V O1V 90.000 3.000 -UVC O2V V O3V 120.000 3.000 -UVC O2V V "O3'" 120.000 3.000 -UVC "O2'" V O1V 180.000 3.000 -UVC "O2'" V O3V 90.000 3.000 -UVC O1V V O3V 90.000 3.000 -UVC "O2'" V "O3'" 90.000 3.000 -UVC O1V V "O3'" 90.000 3.000 -UVC O3V V "O3'" 120.000 3.000 -UVC V "O2'" "C2'" 120.000 3.000 -UVC V O1V HOV1 120.000 3.000 -UVC V O3V HOV3 120.000 3.000 -UVC V "O3'" "C3'" 120.000 3.000 -UVC "O3'" "C3'" "H3'" 109.470 3.000 -UVC "O3'" "C3'" "C2'" 109.470 3.000 -UVC "O3'" "C3'" "C4'" 109.470 3.000 -UVC "H3'" "C3'" "C2'" 108.340 3.000 -UVC "H3'" "C3'" "C4'" 108.340 3.000 -UVC "C2'" "C3'" "C4'" 111.000 3.000 -UVC "C3'" "C2'" "H2'" 108.340 3.000 -UVC "C3'" "C2'" "C1'" 111.000 3.000 -UVC "C3'" "C2'" "O2'" 109.470 3.000 -UVC "C1'" "C2'" "O2'" 109.470 3.000 -UVC "H2'" "C2'" "C1'" 108.340 3.000 -UVC "H2'" "C2'" "O2'" 109.470 3.000 -UVC "C3'" "C4'" "H4'" 108.340 3.000 -UVC "C3'" "C4'" "C5'" 111.000 3.000 -UVC "C3'" "C4'" "O4'" 109.470 3.000 -UVC "H4'" "C4'" "C5'" 108.340 3.000 -UVC "H4'" "C4'" "O4'" 109.470 3.000 -UVC "C5'" "C4'" "O4'" 109.470 3.000 -UVC "C4'" "C5'" "H5'1" 109.470 3.000 -UVC "C4'" "C5'" "H5'2" 109.470 3.000 -UVC "C4'" "C5'" "O5'" 109.470 3.000 -UVC "H5'1" "C5'" "H5'2" 107.900 3.000 -UVC "H5'1" "C5'" "O5'" 109.470 3.000 -UVC "H5'2" "C5'" "O5'" 109.470 3.000 -UVC "C5'" "O5'" "HO5'" 109.470 3.000 -UVC "C4'" "O4'" "C1'" 111.800 3.000 -UVC "O4'" "C1'" "H1'" 109.470 3.000 -UVC "O4'" "C1'" N1 109.470 3.000 -UVC "O4'" "C1'" "C2'" 109.470 3.000 -UVC "H1'" "C1'" N1 109.470 3.000 -UVC "H1'" "C1'" "C2'" 108.340 3.000 -UVC N1 "C1'" "C2'" 109.470 3.000 -UVC "C1'" N1 C6 120.000 3.000 -UVC "C1'" N1 C2 120.000 3.000 -UVC C6 N1 C2 120.000 3.000 -UVC N1 C6 H6 120.000 3.000 -UVC N1 C6 C5 120.000 3.000 -UVC H6 C6 C5 120.000 3.000 -UVC C6 C5 H5 120.000 3.000 -UVC C6 C5 C4 120.000 3.000 -UVC H5 C5 C4 120.000 3.000 -UVC C5 C4 O4 120.000 3.000 -UVC C5 C4 N3 120.000 3.000 -UVC O4 C4 N3 120.000 3.000 -UVC C4 N3 HN3 120.000 3.000 -UVC C4 N3 C2 120.000 3.000 -UVC HN3 N3 C2 120.000 3.000 -UVC N3 C2 O2 120.000 3.000 -UVC N3 C2 N1 120.000 3.000 -UVC O2 C2 N1 120.000 3.000 +UVC V "O2'" "C2'" 109.47 5.0 +UVC V "O3'" "C3'" 109.47 5.0 +UVC V O1V HOV1 109.47 5.0 +UVC V O3V HOV3 109.47 5.0 +UVC C2 N1 C6 121.480 1.50 +UVC C2 N1 "C1'" 117.716 1.50 +UVC C6 N1 "C1'" 120.804 2.33 +UVC N1 C2 N3 114.681 1.50 +UVC N1 C2 O2 122.984 1.50 +UVC N3 C2 O2 122.337 1.50 +UVC C2 N3 C4 127.033 1.50 +UVC C2 N3 HN3 115.708 3.00 +UVC C4 N3 HN3 117.259 3.00 +UVC N3 C4 C5 114.643 1.50 +UVC N3 C4 O4 119.595 1.50 +UVC C5 C4 O4 125.762 1.50 +UVC C4 C5 C6 119.580 1.50 +UVC C4 C5 H5 120.071 1.50 +UVC C6 C5 H5 120.349 1.50 +UVC N1 C6 C5 122.580 1.50 +UVC N1 C6 H6 118.439 1.84 +UVC C5 C6 H6 118.980 1.53 +UVC N1 "C1'" "C2'" 114.040 1.79 +UVC N1 "C1'" "O4'" 108.138 1.50 +UVC N1 "C1'" "H1'" 109.374 1.50 +UVC "C2'" "C1'" "O4'" 106.024 1.54 +UVC "C2'" "C1'" "H1'" 109.650 2.07 +UVC "O4'" "C1'" "H1'" 109.439 1.50 +UVC "C1'" "C2'" "O2'" 110.739 3.00 +UVC "C1'" "C2'" "C3'" 103.028 3.00 +UVC "C1'" "C2'" "H2'" 111.026 1.50 +UVC "O2'" "C2'" "C3'" 114.793 3.00 +UVC "O2'" "C2'" "H2'" 108.146 3.00 +UVC "C3'" "C2'" "H2'" 112.221 3.00 +UVC "C2'" "C3'" "C4'" 103.037 1.50 +UVC "C2'" "C3'" "O3'" 114.793 3.00 +UVC "C2'" "C3'" "H3'" 112.221 3.00 +UVC "C4'" "C3'" "O3'" 111.404 2.24 +UVC "C4'" "C3'" "H3'" 112.803 3.00 +UVC "O3'" "C3'" "H3'" 104.869 3.00 +UVC "C3'" "C4'" "O4'" 103.894 3.00 +UVC "C3'" "C4'" "C5'" 114.720 3.00 +UVC "C3'" "C4'" "H4'" 108.724 1.50 +UVC "O4'" "C4'" "C5'" 109.544 1.50 +UVC "O4'" "C4'" "H4'" 108.778 1.50 +UVC "C5'" "C4'" "H4'" 108.980 1.50 +UVC "C1'" "O4'" "C4'" 109.821 1.50 +UVC "C4'" "C5'" "O5'" 111.425 3.00 +UVC "C4'" "C5'" "H5'1" 109.295 2.17 +UVC "C4'" "C5'" "H5'2" 109.295 2.17 +UVC "O5'" "C5'" "H5'1" 109.289 1.50 +UVC "O5'" "C5'" "H5'2" 109.289 1.50 +UVC "H5'1" "C5'" "H5'2" 108.243 3.00 +UVC "C5'" "O5'" "HO5'" 109.004 3.00 +UVC "O2'" V "O3'" 86.69 2.95 +UVC "O2'" V O1V 103.81 3.11 +UVC "O2'" V O2V 86.69 2.95 +UVC "O2'" V O3V 152.13 5.66 +UVC "O3'" V O1V 103.81 3.11 +UVC "O3'" V O2V 152.13 5.66 +UVC "O3'" V O3V 86.69 2.95 +UVC O1V V O2V 103.81 3.11 +UVC O1V V O3V 103.81 3.11 +UVC O2V V O3V 86.69 2.95 loop_ _chem_comp_tor.comp_id @@ -223,26 +262,20 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -UVC var_1 "C2'" "O2'" V "O3'" 0.000 20.000 1 -UVC var_2 HOV1 O1V V O2V 0.000 20.000 1 -UVC var_3 HOV3 O3V V "O2'" 0.000 20.000 1 -UVC var_4 "C3'" "O3'" V "O2'" 0.000 20.000 1 -UVC var_5 V "O3'" "C3'" "C4'" 120.000 20.000 1 -UVC var_6 "O3'" "C3'" "C2'" "C1'" 150.000 20.000 3 -UVC var_7 "C3'" "C2'" "O2'" V -30.000 20.000 1 -UVC var_8 "O3'" "C3'" "C4'" "O4'" -150.000 20.000 3 -UVC var_9 "C3'" "C4'" "C5'" "O5'" 177.864 20.000 3 -UVC var_10 "C4'" "C5'" "O5'" "HO5'" 179.954 20.000 1 -UVC var_11 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1 -UVC var_12 "C4'" "O4'" "C1'" N1 -150.000 20.000 1 -UVC var_13 "O4'" "C1'" "C2'" "C3'" 0.000 20.000 3 -UVC var_14 "O4'" "C1'" N1 C6 -121.461 20.000 1 -UVC CONST_1 "C1'" N1 C2 N3 180.000 0.000 0 -UVC CONST_2 "C1'" N1 C6 C5 180.000 0.000 0 -UVC CONST_3 N1 C6 C5 C4 0.000 0.000 0 -UVC CONST_4 C6 C5 C4 N3 0.000 0.000 0 -UVC CONST_5 C5 C4 N3 C2 0.000 0.000 0 -UVC CONST_6 C4 N3 C2 O2 180.000 0.000 0 +UVC const_0 O2 C2 N1 C6 180.000 0.0 1 +UVC const_1 C5 C6 N1 C2 0.000 0.0 1 +UVC sp2_sp3_1 C2 N1 "C1'" "C2'" 150.000 20.0 6 +UVC sp3_sp3_1 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +UVC sp3_sp3_2 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 +UVC sp3_sp3_3 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +UVC sp3_sp3_4 "C4'" "C5'" "O5'" "HO5'" 180.000 10.0 3 +UVC const_2 O2 C2 N3 C4 180.000 0.0 1 +UVC const_3 O4 C4 N3 C2 180.000 0.0 1 +UVC const_4 O4 C4 C5 C6 180.000 0.0 1 +UVC const_5 C4 C5 C6 N1 0.000 0.0 1 +UVC sp3_sp3_5 N1 "C1'" "O4'" "C4'" 60.000 10.0 3 +UVC sp3_sp3_6 N1 "C1'" "C2'" "O2'" 60.000 10.0 3 +UVC sp3_sp3_7 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -252,31 +285,53 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -UVC chir_01 "C1'" N1 "C2'" "O4'" negativ . . . . . -UVC chir_02 "C2'" "C1'" "O2'" "C3'" positiv . . . . . -UVC chir_03 "C3'" "C2'" "C4'" "O3'" negativ . . . . . -UVC chir_04 "C4'" "C3'" "O4'" "C5'" positiv . . . . . -UVC chir_05 V "O2'" O1V O2V cross3 O3V "O3'" . . . +UVC chir_1 "C1'" "O4'" N1 "C2'" negative +UVC chir_2 "C2'" "O2'" "C1'" "C3'" negative +UVC chir_3 "C3'" "O3'" "C4'" "C2'" positive +UVC chir_4 "C4'" "O4'" "C3'" "C5'" negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -UVC plan-1 N1 0.020 -UVC plan-1 C2 0.020 -UVC plan-1 C6 0.020 UVC plan-1 "C1'" 0.020 -UVC plan-1 N3 0.020 -UVC plan-1 C4 0.020 -UVC plan-1 C5 0.020 -UVC plan-1 O2 0.020 -UVC plan-1 HN3 0.020 -UVC plan-1 O4 0.020 -UVC plan-1 H5 0.020 -UVC plan-1 H6 0.020 +UVC plan-1 C2 0.020 +UVC plan-1 C4 0.020 +UVC plan-1 C5 0.020 +UVC plan-1 C6 0.020 +UVC plan-1 H5 0.020 +UVC plan-1 H6 0.020 +UVC plan-1 HN3 0.020 +UVC plan-1 N1 0.020 +UVC plan-1 N3 0.020 +UVC plan-1 O2 0.020 +UVC plan-1 O4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +UVC ring-1 N1 YES +UVC ring-1 C2 YES +UVC ring-1 N3 YES +UVC ring-1 C4 YES +UVC ring-1 C5 YES +UVC ring-1 C6 YES +UVC ring-2 C1' NO +UVC ring-2 C2' NO +UVC ring-2 C3' NO +UVC ring-2 C4' NO +UVC ring-2 O4' NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +UVC acedrg 311 'dictionary generator' +UVC 'acedrg_database' 12 'data source' +UVC rdkit 2019.09.1 'Chemoinformatics tool' +UVC servalcat 0.4.93 'optimization tool' +UVC metalCoord 0.1.63 'metal coordination analysis' diff --git a/u/UW8.cif b/u/UW8.cif new file mode 100644 index 000000000..2ba725deb --- /dev/null +++ b/u/UW8.cif @@ -0,0 +1,381 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +UW8 UW8 . NON-POLYMER 51 39 . + +data_comp_UW8 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +UW8 TI1 TI1 TI TI 6.00 -61.427 2.641 69.891 +UW8 O2 O2 O OC -1 -60.267 4.096 71.305 +UW8 C10 C10 C C 0 -57.894 1.620 66.623 +UW8 O1 O1 O OC -1 -61.143 1.888 72.023 +UW8 C6 C6 C C 0 -58.602 5.347 73.216 +UW8 C4 C4 C C 0 -61.614 6.609 72.074 +UW8 C2 C2 C CT 0 -60.861 4.166 72.619 +UW8 C1 C1 C C 0 -61.443 2.762 72.870 +UW8 C3 C3 C CH2 0 -61.980 5.227 72.593 +UW8 C5 C5 C CH2 0 -59.738 4.439 73.658 +UW8 C7 C7 C C 0 -58.339 2.583 69.631 +UW8 C9 C9 C CH2 0 -59.062 2.417 67.184 +UW8 C12 C12 C C 0 -57.580 5.528 69.138 +UW8 C13 C13 C C 0 -63.606 1.978 68.040 +UW8 C11 C11 C CH2 0 -57.818 4.515 68.029 +UW8 C8 C8 C CT 0 -58.780 3.353 68.372 +UW8 C14 C14 C CT 0 -64.420 3.043 68.795 +UW8 C15 C15 C CH2 0 -65.061 4.033 67.812 +UW8 C17 C17 C CH2 0 -65.425 2.442 69.807 +UW8 C18 C18 C C 0 -64.827 1.528 70.863 +UW8 O10 O10 O O 0 -57.194 2.060 69.665 +UW8 O11 O11 O OC -1 -57.652 0.501 67.122 +UW8 O12 O12 O O 0 -57.235 2.115 65.684 +UW8 O13 O13 O OC -1 -56.559 5.396 69.845 +UW8 O14 O14 O O 0 -58.413 6.446 69.289 +UW8 O15 O15 O OC -1 -62.383 2.214 67.919 +UW8 O16 O16 O OC -1 -63.480 3.810 69.577 +UW8 O17 O17 O O 0 -64.192 0.964 67.581 +UW8 O19 O19 O O 0 -67.263 3.455 67.111 +UW8 O20 O20 O OC -1 -64.477 2.036 71.949 +UW8 O21 O21 O O 0 -64.718 0.311 70.601 +UW8 O3 O3 O O 0 -62.158 2.563 73.889 +UW8 O4 O4 O OC -1 -61.452 7.527 72.906 +UW8 O5 O5 O O 0 -61.506 6.770 70.840 +UW8 O6 O6 O OC -1 -58.671 6.564 73.488 +UW8 O7 O7 O O 0 -57.642 4.828 72.609 +UW8 O8 O8 O OC -1 -59.171 2.541 70.570 +UW8 O9 O9 O OC -1 -60.042 3.980 68.683 +UW8 "C16'" C16' C C 0 -66.052 3.467 66.805 +UW8 "O18'" O18' O OC -1 -65.609 3.047 65.715 +UW8 H3A H3A H H 0 -62.718 4.888 72.044 +UW8 H3B H3B H H 0 -62.338 5.329 73.501 +UW8 H5B H5B H H 0 -59.344 3.584 73.930 +UW8 H5A H5A H H 0 -60.137 4.825 74.466 +UW8 H9A H9A H H 0 -59.756 1.779 67.452 +UW8 H9B H9B H H 0 -59.445 2.945 66.452 +UW8 H11B H11B H H 0 -58.166 4.997 67.249 +UW8 H11A H11A H H 0 -56.950 4.141 67.768 +UW8 H15B H15B H H 0 -65.517 4.735 68.322 +UW8 H15A H15A H H 0 -64.347 4.479 67.311 +UW8 H17B H17B H H 0 -66.105 1.936 69.315 +UW8 H17A H17A H H 0 -65.890 3.173 70.266 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +UW8 O2 O(CC3) +UW8 C10 C(CCHH)(O)2 +UW8 O1 O(CCO) +UW8 C6 C(CCHH)(O)2 +UW8 C4 C(CCHH)(O)2 +UW8 C2 C(CCHH)2(COO)(O) +UW8 C1 C(CCCO)(O)2 +UW8 C3 C(CCCO)(COO)(H)2 +UW8 C5 C(CCCO)(COO)(H)2 +UW8 C7 C(CCCO)(O)2 +UW8 C9 C(CCCO)(COO)(H)2 +UW8 C12 C(CCHH)(O)2 +UW8 C13 C(CCCO)(O)2 +UW8 C11 C(CCCO)(COO)(H)2 +UW8 C8 C(CCHH)2(COO)(O) +UW8 C14 C(CCHH)2(COO)(O) +UW8 C15 C(CCCO)(COO)(H)2 +UW8 C17 C(CCCO)(COO)(H)2 +UW8 C18 C(CCHH)(O)2 +UW8 O10 O(CCO) +UW8 O11 O(CCO) +UW8 O12 O(CCO) +UW8 O13 O(CCO) +UW8 O14 O(CCO) +UW8 O15 O(CCO) +UW8 O16 O(CC3) +UW8 O17 O(CCO) +UW8 O19 O(CCO) +UW8 O20 O(CCO) +UW8 O21 O(CCO) +UW8 O3 O(CCO) +UW8 O4 O(CCO) +UW8 O5 O(CCO) +UW8 O6 O(CCO) +UW8 O7 O(CCO) +UW8 O8 O(CCO) +UW8 O9 O(CC3) +UW8 "C16'" C(CCHH)(O)2 +UW8 "O18'" O(CCO) +UW8 H3A H(CCCH) +UW8 H3B H(CCCH) +UW8 H5B H(CCCH) +UW8 H5A H(CCCH) +UW8 H9A H(CCCH) +UW8 H9B H(CCCH) +UW8 H11B H(CCCH) +UW8 H11A H(CCCH) +UW8 H15B H(CCCH) +UW8 H15A H(CCCH) +UW8 H17B H(CCCH) +UW8 H17A H(CCCH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +UW8 O15 TI1 SINGLE n 2.26 0.2 2.26 0.2 +UW8 O9 TI1 SINGLE n 2.26 0.2 2.26 0.2 +UW8 O16 TI1 SINGLE n 2.26 0.2 2.26 0.2 +UW8 TI1 O8 SINGLE n 2.26 0.2 2.26 0.2 +UW8 TI1 O2 SINGLE n 2.26 0.2 2.26 0.2 +UW8 TI1 O1 SINGLE n 2.26 0.2 2.26 0.2 +UW8 C10 O12 DOUBLE n 1.249 0.0161 1.249 0.0161 +UW8 "C16'" "O18'" SINGLE n 1.249 0.0161 1.249 0.0161 +UW8 O19 "C16'" DOUBLE n 1.249 0.0161 1.249 0.0161 +UW8 C15 "C16'" SINGLE n 1.518 0.0135 1.518 0.0135 +UW8 C10 C9 SINGLE n 1.518 0.0135 1.518 0.0135 +UW8 C10 O11 SINGLE n 1.249 0.0161 1.249 0.0161 +UW8 C9 C8 SINGLE n 1.524 0.0200 1.524 0.0200 +UW8 C13 O17 DOUBLE n 1.253 0.0200 1.253 0.0200 +UW8 C14 C15 SINGLE n 1.524 0.0200 1.524 0.0200 +UW8 C13 O15 SINGLE n 1.253 0.0200 1.253 0.0200 +UW8 C13 C14 SINGLE n 1.532 0.0163 1.532 0.0163 +UW8 C12 O14 DOUBLE n 1.249 0.0161 1.249 0.0161 +UW8 C11 C8 SINGLE n 1.524 0.0200 1.524 0.0200 +UW8 C8 O9 SINGLE n 1.444 0.0100 1.444 0.0100 +UW8 C7 C8 SINGLE n 1.532 0.0163 1.532 0.0163 +UW8 C12 C11 SINGLE n 1.518 0.0135 1.518 0.0135 +UW8 C14 O16 SINGLE n 1.444 0.0100 1.444 0.0100 +UW8 C14 C17 SINGLE n 1.524 0.0200 1.524 0.0200 +UW8 C12 O13 SINGLE n 1.249 0.0161 1.249 0.0161 +UW8 C7 O8 SINGLE n 1.253 0.0200 1.253 0.0200 +UW8 C7 O10 DOUBLE n 1.253 0.0200 1.253 0.0200 +UW8 C17 C18 SINGLE n 1.518 0.0135 1.518 0.0135 +UW8 C18 O21 DOUBLE n 1.249 0.0161 1.249 0.0161 +UW8 C4 O5 DOUBLE n 1.249 0.0161 1.249 0.0161 +UW8 C18 O20 SINGLE n 1.249 0.0161 1.249 0.0161 +UW8 O2 C2 SINGLE n 1.444 0.0100 1.444 0.0100 +UW8 O1 C1 SINGLE n 1.253 0.0200 1.253 0.0200 +UW8 C4 O4 SINGLE n 1.249 0.0161 1.249 0.0161 +UW8 C4 C3 SINGLE n 1.518 0.0135 1.518 0.0135 +UW8 C6 O7 DOUBLE n 1.249 0.0161 1.249 0.0161 +UW8 C6 O6 SINGLE n 1.249 0.0161 1.249 0.0161 +UW8 C2 C1 SINGLE n 1.532 0.0163 1.532 0.0163 +UW8 C2 C3 SINGLE n 1.524 0.0200 1.524 0.0200 +UW8 C2 C5 SINGLE n 1.524 0.0200 1.524 0.0200 +UW8 C6 C5 SINGLE n 1.518 0.0135 1.518 0.0135 +UW8 C1 O3 DOUBLE n 1.253 0.0200 1.253 0.0200 +UW8 C3 H3A SINGLE n 1.092 0.0100 0.980 0.0132 +UW8 C3 H3B SINGLE n 1.092 0.0100 0.980 0.0132 +UW8 C5 H5B SINGLE n 1.092 0.0100 0.980 0.0132 +UW8 C5 H5A SINGLE n 1.092 0.0100 0.980 0.0132 +UW8 C9 H9A SINGLE n 1.092 0.0100 0.980 0.0132 +UW8 C9 H9B SINGLE n 1.092 0.0100 0.980 0.0132 +UW8 C11 H11B SINGLE n 1.092 0.0100 0.980 0.0132 +UW8 C11 H11A SINGLE n 1.092 0.0100 0.980 0.0132 +UW8 C15 H15B SINGLE n 1.092 0.0100 0.980 0.0132 +UW8 C15 H15A SINGLE n 1.092 0.0100 0.980 0.0132 +UW8 C17 H17B SINGLE n 1.092 0.0100 0.980 0.0132 +UW8 C17 H17A SINGLE n 1.092 0.0100 0.980 0.0132 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +UW8 TI1 O15 C13 109.47 5.0 +UW8 TI1 O9 C8 109.47 5.0 +UW8 TI1 O16 C14 109.47 5.0 +UW8 TI1 O8 C7 109.47 5.0 +UW8 TI1 O2 C2 109.47 5.0 +UW8 TI1 O1 C1 109.47 5.0 +UW8 O12 C10 C9 118.134 3.00 +UW8 O12 C10 O11 123.732 1.82 +UW8 C9 C10 O11 118.134 3.00 +UW8 O7 C6 O6 123.732 1.82 +UW8 O7 C6 C5 118.134 3.00 +UW8 O6 C6 C5 118.134 3.00 +UW8 O5 C4 O4 123.732 1.82 +UW8 O5 C4 C3 118.134 3.00 +UW8 O4 C4 C3 118.134 3.00 +UW8 O2 C2 C1 109.609 3.00 +UW8 O2 C2 C3 110.075 3.00 +UW8 O2 C2 C5 110.075 3.00 +UW8 C1 C2 C3 111.176 3.00 +UW8 C1 C2 C5 111.176 3.00 +UW8 C3 C2 C5 111.740 3.00 +UW8 O1 C1 C2 117.281 2.77 +UW8 O1 C1 O3 125.438 1.50 +UW8 C2 C1 O3 117.281 2.77 +UW8 C4 C3 C2 113.903 3.00 +UW8 C4 C3 H3A 108.575 1.59 +UW8 C4 C3 H3B 108.575 1.59 +UW8 C2 C3 H3A 109.127 1.50 +UW8 C2 C3 H3B 109.127 1.50 +UW8 H3A C3 H3B 107.500 2.13 +UW8 C2 C5 C6 113.903 3.00 +UW8 C2 C5 H5B 109.127 1.50 +UW8 C2 C5 H5A 109.127 1.50 +UW8 C6 C5 H5B 108.575 1.59 +UW8 C6 C5 H5A 108.575 1.59 +UW8 H5B C5 H5A 107.500 2.13 +UW8 C8 C7 O8 117.281 2.77 +UW8 C8 C7 O10 117.281 2.77 +UW8 O8 C7 O10 125.438 1.50 +UW8 C10 C9 C8 113.903 3.00 +UW8 C10 C9 H9A 108.575 1.59 +UW8 C10 C9 H9B 108.575 1.59 +UW8 C8 C9 H9A 109.127 1.50 +UW8 C8 C9 H9B 109.127 1.50 +UW8 H9A C9 H9B 107.500 2.13 +UW8 O14 C12 C11 118.134 3.00 +UW8 O14 C12 O13 123.732 1.82 +UW8 C11 C12 O13 118.134 3.00 +UW8 O17 C13 O15 125.438 1.50 +UW8 O17 C13 C14 117.281 2.77 +UW8 O15 C13 C14 117.281 2.77 +UW8 C8 C11 C12 113.903 3.00 +UW8 C8 C11 H11B 109.127 1.50 +UW8 C8 C11 H11A 109.127 1.50 +UW8 C12 C11 H11B 108.575 1.59 +UW8 C12 C11 H11A 108.575 1.59 +UW8 H11B C11 H11A 107.500 2.13 +UW8 C9 C8 C11 111.740 3.00 +UW8 C9 C8 O9 110.075 3.00 +UW8 C9 C8 C7 111.176 3.00 +UW8 C11 C8 O9 110.075 3.00 +UW8 C11 C8 C7 111.176 3.00 +UW8 O9 C8 C7 109.609 3.00 +UW8 C15 C14 C13 111.176 3.00 +UW8 C15 C14 O16 110.075 3.00 +UW8 C15 C14 C17 111.740 3.00 +UW8 C13 C14 O16 109.609 3.00 +UW8 C13 C14 C17 111.176 3.00 +UW8 O16 C14 C17 110.075 3.00 +UW8 "C16'" C15 C14 113.903 3.00 +UW8 "C16'" C15 H15B 108.575 1.59 +UW8 "C16'" C15 H15A 108.575 1.59 +UW8 C14 C15 H15B 109.127 1.50 +UW8 C14 C15 H15A 109.127 1.50 +UW8 H15B C15 H15A 107.500 2.13 +UW8 C14 C17 C18 113.903 3.00 +UW8 C14 C17 H17B 109.127 1.50 +UW8 C14 C17 H17A 109.127 1.50 +UW8 C18 C17 H17B 108.575 1.59 +UW8 C18 C17 H17A 108.575 1.59 +UW8 H17B C17 H17A 107.500 2.13 +UW8 C17 C18 O21 118.134 3.00 +UW8 C17 C18 O20 118.134 3.00 +UW8 O21 C18 O20 123.732 1.82 +UW8 "O18'" "C16'" O19 123.732 1.82 +UW8 "O18'" "C16'" C15 118.134 3.00 +UW8 O19 "C16'" C15 118.134 3.00 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +UW8 sp3_sp3_1 C11 C8 C9 C10 -60.000 10.0 3 +UW8 sp2_sp3_1 O14 C12 C11 C8 120.000 20.0 6 +UW8 sp2_sp3_2 O17 C13 C14 C15 120.000 20.0 6 +UW8 sp3_sp3_2 C12 C11 C8 C9 60.000 10.0 3 +UW8 sp3_sp3_3 C13 C14 C15 "C16'" 180.000 10.0 3 +UW8 sp3_sp3_4 C15 C14 C17 C18 -60.000 10.0 3 +UW8 sp2_sp3_3 "O18'" "C16'" C15 C14 120.000 20.0 6 +UW8 sp2_sp3_4 O21 C18 C17 C14 120.000 20.0 6 +UW8 sp2_sp3_5 O12 C10 C9 C8 120.000 20.0 6 +UW8 sp2_sp3_6 O7 C6 C5 C2 120.000 20.0 6 +UW8 sp2_sp3_7 O5 C4 C3 C2 120.000 20.0 6 +UW8 sp2_sp3_8 O1 C1 C2 O2 0.000 20.0 6 +UW8 sp3_sp3_5 O2 C2 C3 C4 60.000 10.0 3 +UW8 sp3_sp3_6 O2 C2 C5 C6 180.000 10.0 3 +UW8 sp2_sp3_9 O8 C7 C8 C9 120.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +UW8 chir_1 C2 O2 C1 C3 both +UW8 chir_2 C8 O9 C7 C9 both +UW8 chir_3 C14 O16 C13 C15 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +UW8 plan-1 C10 0.020 +UW8 plan-1 C9 0.020 +UW8 plan-1 O11 0.020 +UW8 plan-1 O12 0.020 +UW8 plan-2 C5 0.020 +UW8 plan-2 C6 0.020 +UW8 plan-2 O6 0.020 +UW8 plan-2 O7 0.020 +UW8 plan-3 C3 0.020 +UW8 plan-3 C4 0.020 +UW8 plan-3 O4 0.020 +UW8 plan-3 O5 0.020 +UW8 plan-4 C1 0.020 +UW8 plan-4 C2 0.020 +UW8 plan-4 O1 0.020 +UW8 plan-4 O3 0.020 +UW8 plan-5 C7 0.020 +UW8 plan-5 C8 0.020 +UW8 plan-5 O10 0.020 +UW8 plan-5 O8 0.020 +UW8 plan-6 C11 0.020 +UW8 plan-6 C12 0.020 +UW8 plan-6 O13 0.020 +UW8 plan-6 O14 0.020 +UW8 plan-7 C13 0.020 +UW8 plan-7 C14 0.020 +UW8 plan-7 O15 0.020 +UW8 plan-7 O17 0.020 +UW8 plan-8 C17 0.020 +UW8 plan-8 C18 0.020 +UW8 plan-8 O20 0.020 +UW8 plan-8 O21 0.020 +UW8 plan-9 C15 0.020 +UW8 plan-9 "C16'" 0.020 +UW8 plan-9 "O18'" 0.020 +UW8 plan-9 O19 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +UW8 acedrg 311 'dictionary generator' +UW8 'acedrg_database' 12 'data source' +UW8 rdkit 2019.09.1 'Chemoinformatics tool' +UW8 servalcat 0.4.93 'optimization tool' +UW8 metalCoord 0.1.63 'metal coordination analysis' diff --git a/u/UWE.cif b/u/UWE.cif new file mode 100644 index 000000000..ce0d3bf9d --- /dev/null +++ b/u/UWE.cif @@ -0,0 +1,65 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +UWE UWE "$l^{3}-oxidanylidynemethylnickel" NON-POLYMER 2 2 . + +data_comp_UWE +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +UWE NI NI NI NI 2.00 4.003 -12.271 12.096 +UWE C C C C -2 4.140 -12.494 13.857 +UWE O O O O 0 4.233 -12.646 15.064 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +UWE C C(O) +UWE O O(C) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +UWE NI C SINGLE n 1.78 0.02 1.78 0.02 +UWE C O DOUBLE n 1.220 0.0200 1.220 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +UWE NI C O 180.00 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +UWE acedrg 311 'dictionary generator' +UWE 'acedrg_database' 12 'data source' +UWE rdkit 2019.09.1 'Chemoinformatics tool' +UWE servalcat 0.4.93 'optimization tool' +UWE metalCoord 0.1.63 'metal coordination analysis' diff --git a/u/UZC.cif b/u/UZC.cif new file mode 100644 index 000000000..2c04fc739 --- /dev/null +++ b/u/UZC.cif @@ -0,0 +1,175 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +UZC UZC "3,3'-commo-bis(1,2-dicarba-3-ferra-closo-dodecaborane)" NON-POLYMER 1 0 . + +data_comp_UZC +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +UZC C1 C C 0 -37.970 -10.418 2.551 +UZC FE1 FE FE 0 -39.406 -10.525 1.116 +UZC B1 B B 1 -38.247 -9.030 1.762 +UZC B2 B B 1 -39.887 -8.690 1.870 +UZC B3 B B 0 -38.288 -10.333 4.107 +UZC B4 B B 0 -37.606 -9.058 3.292 +UZC B5 B B 0 -38.810 -7.979 2.915 +UZC B6 B B 0 -38.845 -8.790 4.363 +UZC C1E C C 0 -39.318 -10.994 3.092 +UZC C1A C C 0 -40.313 -10.159 -0.665 +UZC C1D C C 0 -40.958 -11.358 0.103 +UZC B1A B B 1 -38.708 -10.369 -0.755 +UZC B1D B B 1 -39.804 -12.405 0.550 +UZC B1E B B 1 -40.537 -10.009 2.680 +UZC B4E B B 0 -39.919 -10.047 4.219 +UZC B5E B B 0 -40.242 -8.591 3.489 +UZC B2A B B 0 -38.332 -11.829 -0.018 +UZC B4A B B 0 -39.705 -10.640 -2.054 +UZC B3A B B 0 -41.134 -11.255 -1.474 +UZC B4D B B 0 -40.817 -12.704 -0.730 +UZC B5A B B -1 -38.477 -11.704 -1.714 +UZC B5D B B -1 -39.184 -12.958 -0.887 +UZC B6D B B -1 -39.986 -12.276 -2.102 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +UZC C1 FE1 SING 2.04 0.02 2.04 0.02 +UZC C1 B1 SING 1.590 0.04 1.590 0.04 +UZC C1 B3 SING 1.590 0.04 1.590 0.04 +UZC C1 B4 SING 1.590 0.04 1.590 0.04 +UZC C1 C1E SING 1.520 0.04 1.520 0.04 +UZC FE1 B1 SING 2.18 0.12 2.18 0.12 +UZC FE1 B2 SING 2.18 0.12 2.18 0.12 +UZC FE1 C1E SING 2.04 0.02 2.04 0.02 +UZC FE1 C1A SING 2.04 0.02 2.04 0.02 +UZC FE1 C1D SING 2.04 0.02 2.04 0.02 +UZC FE1 B1A SING 2.18 0.12 2.18 0.12 +UZC FE1 B1D SING 2.18 0.12 2.18 0.12 +UZC FE1 B1E SING 2.18 0.12 2.18 0.12 +UZC FE1 B2A SING 2.18 0.12 2.18 0.12 +UZC B1 B2 SING 1.660 0.04 1.660 0.04 +UZC B1 B4 SING 1.660 0.04 1.660 0.04 +UZC B1 B5 SING 1.660 0.04 1.660 0.04 +UZC B2 B5 SING 1.660 0.04 1.660 0.04 +UZC B2 B1E SING 1.660 0.04 1.660 0.04 +UZC B2 B5E SING 1.660 0.04 1.660 0.04 +UZC B3 B4 SING 1.660 0.04 1.660 0.04 +UZC B3 B6 SING 1.660 0.04 1.660 0.04 +UZC B3 C1E SING 1.590 0.04 1.590 0.04 +UZC B3 B4E SING 1.660 0.04 1.660 0.04 +UZC B4 B5 SING 1.660 0.04 1.660 0.04 +UZC B4 B6 SING 1.660 0.04 1.660 0.04 +UZC B5 B6 SING 1.660 0.04 1.660 0.04 +UZC B5 B5E SING 1.660 0.04 1.660 0.04 +UZC B6 B4E SING 1.660 0.04 1.660 0.04 +UZC B6 B5E SING 1.660 0.04 1.660 0.04 +UZC C1E B1E SING 1.590 0.04 1.590 0.04 +UZC C1E B4E SING 1.590 0.04 1.590 0.04 +UZC C1A C1D SING 1.520 0.04 1.520 0.04 +UZC C1A B1A SING 1.590 0.04 1.590 0.04 +UZC C1A B4A SING 1.590 0.04 1.590 0.04 +UZC C1A B3A SING 1.590 0.04 1.590 0.04 +UZC C1D B1D SING 1.590 0.04 1.590 0.04 +UZC C1D B3A SING 1.590 0.04 1.590 0.04 +UZC C1D B4D SING 1.590 0.04 1.590 0.04 +UZC B1A B2A SING 1.660 0.04 1.660 0.04 +UZC B1A B4A SING 1.660 0.04 1.660 0.04 +UZC B1A B5A SING 1.660 0.04 1.660 0.04 +UZC B1D B2A SING 1.660 0.04 1.660 0.04 +UZC B1D B4D SING 1.660 0.04 1.660 0.04 +UZC B1D B5D SING 1.660 0.04 1.660 0.04 +UZC B1E B4E SING 1.660 0.04 1.660 0.04 +UZC B1E B5E SING 1.660 0.04 1.660 0.04 +UZC B4E B5E SING 1.660 0.04 1.660 0.04 +UZC B2A B5D SING 1.660 0.04 1.660 0.04 +UZC B4A B3A SING 1.660 0.04 1.660 0.04 +UZC B4A B5A SING 1.660 0.04 1.660 0.04 +UZC B4A B6D SING 1.660 0.04 1.660 0.04 +UZC B3A B4D SING 1.660 0.04 1.660 0.04 +UZC B3A B6D SING 1.660 0.04 1.660 0.04 +UZC B4D B5D SING 1.660 0.04 1.660 0.04 +UZC B4D B6D SING 1.660 0.04 1.660 0.04 +UZC B5A B5D SING 1.660 0.04 1.660 0.04 +UZC B5A B6D SING 1.660 0.04 1.660 0.04 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +UZC acedrg 311 'dictionary generator' +UZC 'acedrg_database' 12 'data source' +UZC servalcat 0.4.93 'optimization tool' +UZC metalCoord 0.1.63 'metal coordination analysis' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +UZC B1A FE1 B2A 49.12 5.0 +UZC B1A FE1 C1A 49.12 5.0 +UZC B1A FE1 C1D 84.52 5.0 +UZC B1A FE1 B1D 84.52 5.0 +UZC B1A FE1 B1E 154.76 5.0 +UZC B1A FE1 C1E 154.76 5.0 +UZC B1A FE1 B2 110.21 5.0 +UZC B1A FE1 C1 110.21 5.0 +UZC B1A FE1 B1 90.0 5.0 +UZC B2A FE1 C1A 84.52 5.0 +UZC B2A FE1 C1D 84.52 5.0 +UZC B2A FE1 B1D 49.12 5.0 +UZC B2A FE1 B1E 154.76 5.0 +UZC B2A FE1 C1E 110.21 5.0 +UZC B2A FE1 B2 154.76 5.0 +UZC B2A FE1 C1 90.0 5.0 +UZC B2A FE1 B1 110.21 5.0 +UZC C1A FE1 C1D 49.12 5.0 +UZC C1A FE1 B1D 84.52 5.0 +UZC C1A FE1 B1E 110.21 5.0 +UZC C1A FE1 C1E 154.76 5.0 +UZC C1A FE1 B2 90.0 5.0 +UZC C1A FE1 C1 154.76 5.0 +UZC C1A FE1 B1 110.21 5.0 +UZC C1D FE1 B1D 49.12 5.0 +UZC C1D FE1 B1E 90.0 5.0 +UZC C1D FE1 C1E 110.21 5.0 +UZC C1D FE1 B2 110.21 5.0 +UZC C1D FE1 C1 154.76 5.0 +UZC C1D FE1 B1 154.76 5.0 +UZC B1D FE1 B1E 110.21 5.0 +UZC B1D FE1 C1E 90.0 5.0 +UZC B1D FE1 B2 154.76 5.0 +UZC B1D FE1 C1 110.21 5.0 +UZC B1D FE1 B1 154.76 5.0 +UZC B1E FE1 C1E 49.12 5.0 +UZC B1E FE1 B2 49.12 5.0 +UZC B1E FE1 C1 84.52 5.0 +UZC B1E FE1 B1 84.52 5.0 +UZC C1E FE1 B2 84.52 5.0 +UZC C1E FE1 C1 49.12 5.0 +UZC C1E FE1 B1 84.52 5.0 +UZC B2 FE1 C1 84.52 5.0 +UZC B2 FE1 B1 49.12 5.0 +UZC C1 FE1 B1 49.12 5.0 diff --git a/v/V4A.cif b/v/V4A.cif new file mode 100644 index 000000000..62d6ea73d --- /dev/null +++ b/v/V4A.cif @@ -0,0 +1,473 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +V4A V4A "Platinum(II) bis[3-(pyridin-2-yl)-[1,2,4]triazolo[4,3-a]pyridine]" NON-POLYMER 46 30 . + +data_comp_V4A +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +V4A PT PT PT PT 0.00 -0.140 0.081 -0.604 +V4A C1 C1 C CR16 0 -0.294 2.292 1.441 +V4A C2 C2 C CR16 0 -0.068 2.948 2.628 +V4A C3 C3 C CR16 0 0.645 2.301 3.604 +V4A C4 C4 C CR16 0 1.109 1.026 3.366 +V4A C5 C5 C CR6 0 0.840 0.418 2.141 +V4A C6 C6 C CR5 0 1.247 -0.925 1.705 +V4A C7 C7 C CR56 0 2.006 -2.991 1.321 +V4A C8 C8 C CR16 0 2.679 -2.103 3.464 +V4A C9 C9 C CR16 0 3.344 -3.254 3.735 +V4A C10 C10 C CR16 0 3.356 -4.308 2.794 +V4A C11 C11 C CR16 0 2.705 -4.186 1.611 +V4A N1 N1 N NR5 0 2.002 -1.955 2.267 +V4A N2 N2 N NRD5 0 1.295 -2.614 0.259 +V4A N3 N3 N NRD5 0 0.817 -1.325 0.500 +V4A N4 N4 N NRD6 0 0.148 1.054 1.176 +V4A CAA CAA C CR16 0 -0.858 -2.291 -2.323 +V4A CAB CAB C CR16 0 -1.249 -2.976 -3.448 +V4A CAC CAC C CR16 0 -1.573 -2.257 -4.570 +V4A CAD CAD C CR16 0 -1.496 -0.883 -4.534 +V4A CAE CAE C CR6 0 -1.094 -0.251 -3.358 +V4A CAF CAF C CR5 0 -0.952 1.194 -3.128 +V4A CAH CAH C CR56 0 -0.822 3.423 -3.075 +V4A CAK CAK C CR16 0 -1.440 2.548 -5.240 +V4A CAL CAL C CR16 0 -1.507 3.809 -5.734 +V4A CAM CAM C CR16 0 -1.229 4.916 -4.901 +V4A CAN CAN C CR16 0 -0.892 4.735 -3.601 +V4A NAG NAG N NR5 0 -1.104 2.335 -3.915 +V4A NAI NAI N NRD5 0 -0.525 2.969 -1.859 +V4A NAJ NAJ N NRD5 0 -0.610 1.576 -1.889 +V4A NBD NBD N NRD6 0 -0.766 -0.954 -2.257 +V4A H1 H1 H H 0 -0.785 2.737 0.774 +V4A H2 H2 H H 0 -0.395 3.821 2.766 +V4A H3 H3 H H 0 0.817 2.723 4.430 +V4A H4 H4 H H 0 1.595 0.572 4.026 +V4A H5 H5 H H 0 2.684 -1.397 4.102 +V4A H6 H6 H H 0 3.802 -3.343 4.564 +V4A H7 H7 H H 0 3.814 -5.095 2.985 +V4A H8 H8 H H 0 2.715 -4.881 0.989 +V4A H9 H9 H H 0 -0.637 -2.785 -1.555 +V4A H10 H10 H H 0 -1.293 -3.918 -3.448 +V4A H11 H11 H H 0 -1.846 -2.698 -5.358 +V4A H12 H12 H H 0 -1.717 -0.380 -5.292 +V4A H13 H13 H H 0 -1.622 1.809 -5.811 +V4A H14 H14 H H 0 -1.744 3.939 -6.646 +V4A H15 H15 H H 0 -1.276 5.779 -5.246 +V4A H16 H16 H H 0 -0.705 5.465 -3.051 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +V4A C1 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +V4A C2 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +V4A C3 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +V4A C4 C[6a](C[6a]C[5a]N[6a])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +V4A C5 C[6a](C[5a]N[5a,6]N[5a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +V4A C6 C[5a](N[5a,6]C[5a,6]C[6])(C[6a]C[6a]N[6a])(N[5a]N[5a]){2|H<1>,4|C<3>} +V4A C7 C[5a,6](N[5a,6]C[5a]C[6])(N[5a]N[5a])(C[6]C[6]H){2|C<3>,2|H<1>} +V4A C8 C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]H)(H){1|H<1>,2|C<3>,2|N<2>} +V4A C9 C[6](C[6]N[5a,6]H)(C[6]C[6]H)(H){1|H<1>,2|C<3>} +V4A C10 C[6](C[6]C[5a,6]H)(C[6]C[6]H)(H){1|H<1>,1|N<2>,1|N<3>} +V4A C11 C[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]H)(H){1|H<1>,1|N<2>,2|C<3>} +V4A N1 N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[6a]N[5a])(C[6]C[6]H){1|N<2>,2|C<3>,2|H<1>} +V4A N2 N[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a]){1|H<1>,3|C<3>} +V4A N3 N[5a](C[5a]N[5a,6]C[6a])(N[5a]C[5a,6]){1|N<2>,3|C<3>} +V4A N4 N[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<3>,1|N<2>,1|N<3>,2|H<1>} +V4A CAA C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +V4A CAB C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +V4A CAC C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +V4A CAD C[6a](C[6a]C[5a]N[6a])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +V4A CAE C[6a](C[5a]N[5a,6]N[5a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +V4A CAF C[5a](N[5a,6]C[5a,6]C[6])(C[6a]C[6a]N[6a])(N[5a]N[5a]){2|H<1>,4|C<3>} +V4A CAH C[5a,6](N[5a,6]C[5a]C[6])(N[5a]N[5a])(C[6]C[6]H){2|C<3>,2|H<1>} +V4A CAK C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]H)(H){1|H<1>,2|C<3>,2|N<2>} +V4A CAL C[6](C[6]N[5a,6]H)(C[6]C[6]H)(H){1|H<1>,2|C<3>} +V4A CAM C[6](C[6]C[5a,6]H)(C[6]C[6]H)(H){1|H<1>,1|N<2>,1|N<3>} +V4A CAN C[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]H)(H){1|H<1>,1|N<2>,2|C<3>} +V4A NAG N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[6a]N[5a])(C[6]C[6]H){1|N<2>,2|C<3>,2|H<1>} +V4A NAI N[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a]){1|H<1>,3|C<3>} +V4A NAJ N[5a](C[5a]N[5a,6]C[6a])(N[5a]C[5a,6]){1|N<2>,3|C<3>} +V4A NBD N[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<3>,1|N<2>,1|N<3>,2|H<1>} +V4A H1 H(C[6a]C[6a]N[6a]) +V4A H2 H(C[6a]C[6a]2) +V4A H3 H(C[6a]C[6a]2) +V4A H4 H(C[6a]C[6a]2) +V4A H5 H(C[6]N[5a,6]C[6]) +V4A H6 H(C[6]C[6]2) +V4A H7 H(C[6]C[6]2) +V4A H8 H(C[6]C[5a,6]C[6]) +V4A H9 H(C[6a]C[6a]N[6a]) +V4A H10 H(C[6a]C[6a]2) +V4A H11 H(C[6a]C[6a]2) +V4A H12 H(C[6a]C[6a]2) +V4A H13 H(C[6]N[5a,6]C[6]) +V4A H14 H(C[6]C[6]2) +V4A H15 H(C[6]C[6]2) +V4A H16 H(C[6]C[5a,6]C[6]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +V4A N3 PT SINGLE n 2.02 0.03 2.02 0.03 +V4A PT NAJ SINGLE n 2.02 0.03 2.02 0.03 +V4A PT NBD SINGLE n 2.02 0.03 2.02 0.03 +V4A N4 PT SINGLE n 2.02 0.03 2.02 0.03 +V4A C1 C2 DOUBLE y 1.376 0.0147 1.376 0.0147 +V4A C1 N4 SINGLE y 1.341 0.0153 1.341 0.0153 +V4A C2 C3 SINGLE y 1.373 0.0140 1.373 0.0140 +V4A C3 C4 DOUBLE y 1.377 0.0140 1.377 0.0140 +V4A C4 C5 SINGLE y 1.392 0.0110 1.392 0.0110 +V4A C5 C6 SINGLE n 1.467 0.0100 1.467 0.0100 +V4A C5 N4 DOUBLE y 1.344 0.0120 1.344 0.0120 +V4A C6 N1 SINGLE y 1.383 0.0150 1.383 0.0150 +V4A C6 N3 DOUBLE y 1.342 0.0200 1.342 0.0200 +V4A C7 C11 SINGLE n 1.412 0.0100 1.412 0.0100 +V4A C7 N1 SINGLE y 1.398 0.0127 1.398 0.0127 +V4A C7 N2 DOUBLE y 1.339 0.0200 1.339 0.0200 +V4A C8 C9 DOUBLE n 1.351 0.0123 1.351 0.0123 +V4A C8 N1 SINGLE n 1.377 0.0100 1.377 0.0100 +V4A C9 C10 SINGLE n 1.412 0.0100 1.412 0.0100 +V4A C10 C11 DOUBLE n 1.354 0.0100 1.354 0.0100 +V4A N2 N3 SINGLE y 1.396 0.0100 1.396 0.0100 +V4A CAA CAB DOUBLE y 1.376 0.0147 1.376 0.0147 +V4A CAA NBD SINGLE y 1.341 0.0153 1.341 0.0153 +V4A CAB CAC SINGLE y 1.373 0.0140 1.373 0.0140 +V4A CAC CAD DOUBLE y 1.377 0.0140 1.377 0.0140 +V4A CAD CAE SINGLE y 1.392 0.0110 1.392 0.0110 +V4A CAE CAF SINGLE n 1.467 0.0100 1.467 0.0100 +V4A CAE NBD DOUBLE y 1.344 0.0120 1.344 0.0120 +V4A CAF NAG SINGLE y 1.383 0.0150 1.383 0.0150 +V4A CAF NAJ DOUBLE y 1.342 0.0200 1.342 0.0200 +V4A CAH CAN SINGLE n 1.412 0.0100 1.412 0.0100 +V4A CAH NAG SINGLE y 1.398 0.0127 1.398 0.0127 +V4A CAH NAI DOUBLE y 1.339 0.0200 1.339 0.0200 +V4A CAK CAL DOUBLE n 1.351 0.0123 1.351 0.0123 +V4A CAK NAG SINGLE n 1.377 0.0100 1.377 0.0100 +V4A CAL CAM SINGLE n 1.412 0.0100 1.412 0.0100 +V4A CAM CAN DOUBLE n 1.354 0.0100 1.354 0.0100 +V4A NAI NAJ SINGLE y 1.396 0.0100 1.396 0.0100 +V4A C1 H1 SINGLE n 1.085 0.0150 0.944 0.0200 +V4A C2 H2 SINGLE n 1.085 0.0150 0.943 0.0187 +V4A C3 H3 SINGLE n 1.085 0.0150 0.943 0.0195 +V4A C4 H4 SINGLE n 1.085 0.0150 0.942 0.0200 +V4A C8 H5 SINGLE n 1.085 0.0150 0.956 0.0200 +V4A C9 H6 SINGLE n 1.085 0.0150 0.951 0.0200 +V4A C10 H7 SINGLE n 1.085 0.0150 0.930 0.0100 +V4A C11 H8 SINGLE n 1.085 0.0150 0.933 0.0106 +V4A CAA H9 SINGLE n 1.085 0.0150 0.944 0.0200 +V4A CAB H10 SINGLE n 1.085 0.0150 0.943 0.0187 +V4A CAC H11 SINGLE n 1.085 0.0150 0.943 0.0195 +V4A CAD H12 SINGLE n 1.085 0.0150 0.942 0.0200 +V4A CAK H13 SINGLE n 1.085 0.0150 0.956 0.0200 +V4A CAL H14 SINGLE n 1.085 0.0150 0.951 0.0200 +V4A CAM H15 SINGLE n 1.085 0.0150 0.930 0.0100 +V4A CAN H16 SINGLE n 1.085 0.0150 0.933 0.0106 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +V4A PT N3 C6 126.0640 5.0 +V4A PT N3 N2 126.0640 5.0 +V4A PT NAJ CAF 126.0640 5.0 +V4A PT NAJ NAI 126.0640 5.0 +V4A PT NBD CAA 121.1185 5.0 +V4A PT NBD CAE 121.1185 5.0 +V4A PT N4 C1 121.1185 5.0 +V4A PT N4 C5 121.1185 5.0 +V4A C2 C1 N4 123.824 1.81 +V4A C2 C1 H1 118.424 1.50 +V4A N4 C1 H1 117.752 2.03 +V4A C1 C2 C3 118.438 1.50 +V4A C1 C2 H2 120.714 1.50 +V4A C3 C2 H2 120.849 1.50 +V4A C2 C3 C4 119.139 1.50 +V4A C2 C3 H3 120.510 1.50 +V4A C4 C3 H3 120.351 1.50 +V4A C3 C4 C5 119.052 1.67 +V4A C3 C4 H4 120.614 1.50 +V4A C5 C4 H4 120.334 1.50 +V4A C4 C5 C6 121.349 3.00 +V4A C4 C5 N4 121.783 1.50 +V4A C6 C5 N4 116.868 2.98 +V4A C5 C6 N1 127.051 3.00 +V4A C5 C6 N3 124.628 2.65 +V4A N1 C6 N3 108.321 2.69 +V4A C11 C7 N1 119.144 3.00 +V4A C11 C7 N2 132.225 3.00 +V4A N1 C7 N2 108.632 3.00 +V4A C9 C8 N1 118.979 1.50 +V4A C9 C8 H5 121.304 3.00 +V4A N1 C8 H5 119.716 3.00 +V4A C8 C9 C10 120.387 1.50 +V4A C8 C9 H6 119.252 1.50 +V4A C10 C9 H6 120.361 2.07 +V4A C9 C10 C11 121.100 1.57 +V4A C9 C10 H7 119.671 1.50 +V4A C11 C10 H7 119.229 1.50 +V4A C7 C11 C10 119.231 1.50 +V4A C7 C11 H8 119.971 1.50 +V4A C10 C11 H8 120.797 1.50 +V4A C6 N1 C7 107.496 2.01 +V4A C6 N1 C8 131.345 3.00 +V4A C7 N1 C8 121.159 1.50 +V4A C7 N2 N3 107.679 1.50 +V4A C6 N3 N2 107.872 1.50 +V4A C1 N4 C5 117.763 1.50 +V4A CAB CAA NBD 123.824 1.81 +V4A CAB CAA H9 118.424 1.50 +V4A NBD CAA H9 117.752 2.03 +V4A CAA CAB CAC 118.438 1.50 +V4A CAA CAB H10 120.714 1.50 +V4A CAC CAB H10 120.849 1.50 +V4A CAB CAC CAD 119.139 1.50 +V4A CAB CAC H11 120.510 1.50 +V4A CAD CAC H11 120.351 1.50 +V4A CAC CAD CAE 119.052 1.67 +V4A CAC CAD H12 120.614 1.50 +V4A CAE CAD H12 120.334 1.50 +V4A CAD CAE CAF 121.349 3.00 +V4A CAD CAE NBD 121.783 1.50 +V4A CAF CAE NBD 116.868 2.98 +V4A CAE CAF NAG 127.051 3.00 +V4A CAE CAF NAJ 124.628 2.65 +V4A NAG CAF NAJ 108.321 2.69 +V4A CAN CAH NAG 119.144 3.00 +V4A CAN CAH NAI 132.225 3.00 +V4A NAG CAH NAI 108.632 3.00 +V4A CAL CAK NAG 118.979 1.50 +V4A CAL CAK H13 121.304 3.00 +V4A NAG CAK H13 119.716 3.00 +V4A CAK CAL CAM 120.387 1.50 +V4A CAK CAL H14 119.252 1.50 +V4A CAM CAL H14 120.361 2.07 +V4A CAL CAM CAN 121.100 1.57 +V4A CAL CAM H15 119.671 1.50 +V4A CAN CAM H15 119.229 1.50 +V4A CAH CAN CAM 119.231 1.50 +V4A CAH CAN H16 119.971 1.50 +V4A CAM CAN H16 120.797 1.50 +V4A CAF NAG CAH 107.496 2.01 +V4A CAF NAG CAK 131.345 3.00 +V4A CAH NAG CAK 121.159 1.50 +V4A CAH NAI NAJ 107.679 1.50 +V4A CAF NAJ NAI 107.872 1.50 +V4A CAA NBD CAE 117.763 1.50 +V4A NAJ PT NBD 90.01 6.28 +V4A NAJ PT N3 180.0 5.03 +V4A NAJ PT N4 90.01 6.28 +V4A NBD PT N3 90.01 6.28 +V4A NBD PT N4 180.0 5.03 +V4A N3 PT N4 90.01 6.28 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +V4A const_0 N4 C1 C2 C3 0.000 0.0 1 +V4A const_1 C2 C1 N4 C5 0.000 0.0 1 +V4A const_2 C7 N2 N3 C6 0.000 0.0 1 +V4A const_3 NBD CAA CAB CAC 0.000 0.0 1 +V4A const_4 CAB CAA NBD CAE 0.000 0.0 1 +V4A const_5 CAA CAB CAC CAD 0.000 0.0 1 +V4A const_6 CAB CAC CAD CAE 0.000 0.0 1 +V4A const_7 CAC CAD CAE CAF 180.000 0.0 1 +V4A sp2_sp2_1 CAD CAE CAF NAG 180.000 5.0 2 +V4A const_8 CAD CAE NBD CAA 0.000 0.0 1 +V4A const_9 C1 C2 C3 C4 0.000 0.0 1 +V4A const_10 CAE CAF NAG CAH 180.000 0.0 1 +V4A const_11 CAE CAF NAJ NAI 180.000 0.0 1 +V4A sp2_sp2_2 NAG CAH CAN CAM 0.000 5.0 1 +V4A const_12 CAN CAH NAG CAF 180.000 0.0 1 +V4A const_13 CAN CAH NAI NAJ 180.000 0.0 1 +V4A sp2_sp2_3 NAG CAK CAL CAM 0.000 5.0 1 +V4A sp2_sp2_4 CAL CAK NAG CAF 180.000 5.0 1 +V4A sp2_sp2_5 CAK CAL CAM CAN 0.000 5.0 1 +V4A sp2_sp2_6 CAL CAM CAN CAH 0.000 5.0 1 +V4A const_14 CAH NAI NAJ CAF 0.000 0.0 1 +V4A const_15 C2 C3 C4 C5 0.000 0.0 1 +V4A const_16 C3 C4 C5 C6 180.000 0.0 1 +V4A const_17 C4 C5 N4 C1 0.000 0.0 1 +V4A sp2_sp2_7 C4 C5 C6 N1 180.000 5.0 2 +V4A const_18 C5 C6 N1 C7 180.000 0.0 1 +V4A const_19 C5 C6 N3 N2 180.000 0.0 1 +V4A sp2_sp2_8 C10 C11 C7 N1 0.000 5.0 1 +V4A const_20 C11 C7 N1 C6 180.000 0.0 1 +V4A const_21 C11 C7 N2 N3 180.000 0.0 1 +V4A sp2_sp2_9 C9 C8 N1 C6 180.000 5.0 1 +V4A sp2_sp2_10 N1 C8 C9 C10 0.000 5.0 1 +V4A sp2_sp2_11 C11 C10 C9 C8 0.000 5.0 1 +V4A sp2_sp2_12 C9 C10 C11 C7 0.000 5.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +V4A plan-13 PT 0.060 +V4A plan-13 N3 0.060 +V4A plan-13 C6 0.060 +V4A plan-13 N2 0.060 +V4A plan-14 PT 0.060 +V4A plan-14 NAJ 0.060 +V4A plan-14 CAF 0.060 +V4A plan-14 NAI 0.060 +V4A plan-15 PT 0.060 +V4A plan-15 NBD 0.060 +V4A plan-15 CAA 0.060 +V4A plan-15 CAE 0.060 +V4A plan-16 PT 0.060 +V4A plan-16 N4 0.060 +V4A plan-16 C1 0.060 +V4A plan-16 C5 0.060 +V4A plan-1 C1 0.020 +V4A plan-1 C2 0.020 +V4A plan-1 C3 0.020 +V4A plan-1 C4 0.020 +V4A plan-1 C5 0.020 +V4A plan-1 C6 0.020 +V4A plan-1 H1 0.020 +V4A plan-1 H2 0.020 +V4A plan-1 H3 0.020 +V4A plan-1 H4 0.020 +V4A plan-1 N4 0.020 +V4A plan-2 C11 0.020 +V4A plan-2 C5 0.020 +V4A plan-2 C6 0.020 +V4A plan-2 C7 0.020 +V4A plan-2 C8 0.020 +V4A plan-2 N1 0.020 +V4A plan-2 N2 0.020 +V4A plan-2 N3 0.020 +V4A plan-3 CAA 0.020 +V4A plan-3 CAB 0.020 +V4A plan-3 CAC 0.020 +V4A plan-3 CAD 0.020 +V4A plan-3 CAE 0.020 +V4A plan-3 CAF 0.020 +V4A plan-3 H10 0.020 +V4A plan-3 H11 0.020 +V4A plan-3 H12 0.020 +V4A plan-3 H9 0.020 +V4A plan-3 NBD 0.020 +V4A plan-4 CAE 0.020 +V4A plan-4 CAF 0.020 +V4A plan-4 CAH 0.020 +V4A plan-4 CAK 0.020 +V4A plan-4 CAN 0.020 +V4A plan-4 NAG 0.020 +V4A plan-4 NAI 0.020 +V4A plan-4 NAJ 0.020 +V4A plan-5 C8 0.020 +V4A plan-5 C9 0.020 +V4A plan-5 H5 0.020 +V4A plan-5 N1 0.020 +V4A plan-6 C10 0.020 +V4A plan-6 C8 0.020 +V4A plan-6 C9 0.020 +V4A plan-6 H6 0.020 +V4A plan-7 C10 0.020 +V4A plan-7 C11 0.020 +V4A plan-7 C9 0.020 +V4A plan-7 H7 0.020 +V4A plan-8 C10 0.020 +V4A plan-8 C11 0.020 +V4A plan-8 C7 0.020 +V4A plan-8 H8 0.020 +V4A plan-9 CAK 0.020 +V4A plan-9 CAL 0.020 +V4A plan-9 H13 0.020 +V4A plan-9 NAG 0.020 +V4A plan-10 CAK 0.020 +V4A plan-10 CAL 0.020 +V4A plan-10 CAM 0.020 +V4A plan-10 H14 0.020 +V4A plan-11 CAL 0.020 +V4A plan-11 CAM 0.020 +V4A plan-11 CAN 0.020 +V4A plan-11 H15 0.020 +V4A plan-12 CAH 0.020 +V4A plan-12 CAM 0.020 +V4A plan-12 CAN 0.020 +V4A plan-12 H16 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +V4A ring-1 C1 YES +V4A ring-1 C2 YES +V4A ring-1 C3 YES +V4A ring-1 C4 YES +V4A ring-1 C5 YES +V4A ring-1 N4 YES +V4A ring-2 C7 NO +V4A ring-2 C8 NO +V4A ring-2 C9 NO +V4A ring-2 C10 NO +V4A ring-2 C11 NO +V4A ring-2 N1 NO +V4A ring-3 C6 YES +V4A ring-3 C7 YES +V4A ring-3 N1 YES +V4A ring-3 N2 YES +V4A ring-3 N3 YES +V4A ring-4 CAA YES +V4A ring-4 CAB YES +V4A ring-4 CAC YES +V4A ring-4 CAD YES +V4A ring-4 CAE YES +V4A ring-4 NBD YES +V4A ring-5 CAF YES +V4A ring-5 CAH YES +V4A ring-5 NAG YES +V4A ring-5 NAI YES +V4A ring-5 NAJ YES +V4A ring-6 CAH NO +V4A ring-6 CAK NO +V4A ring-6 CAL NO +V4A ring-6 CAM NO +V4A ring-6 CAN NO +V4A ring-6 NAG NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +V4A acedrg 312 'dictionary generator' +V4A 'acedrg_database' 12 'data source' +V4A rdkit 2019.09.1 'Chemoinformatics tool' +V4A servalcat 0.4.93 'optimization tool' +V4A metalCoord 0.1.68 'metal coordination analysis' diff --git a/v/V4O.cif b/v/V4O.cif index cb541c18a..a4d5dfb7f 100644 --- a/v/V4O.cif +++ b/v/V4O.cif @@ -7,58 +7,35 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -V4O V4O 'CYCLO-TETRAMETAVANADATE ' NON-POLYMER 16 16 . +V4O V4O CYCLO-TETRAMETAVANADATE NON-POLYMER 12 0 . data_comp_V4O loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -V4O O11 O O -1.000 0.000 0.000 0.000 -V4O V4 V V 0.000 -1.558 -0.466 0.534 -V4O O10 O O 0.000 -1.425 -1.415 1.951 -V4O O9 O O2 0.000 -2.570 1.037 0.881 -V4O V1 V V 0.000 -2.460 2.315 -0.442 -V4O O1 O O -1.000 -3.050 3.805 0.160 -V4O O0 O O 0.000 -0.826 2.501 -0.915 -V4O O8 O O2 0.000 -2.402 -1.432 -0.784 -V4O V3 V V 0.000 -4.210 -1.624 -0.573 -V4O O5 O O 0.000 -4.663 -1.072 0.983 -V4O O7 O O -1.000 -4.623 -3.278 -0.727 -V4O O6 O O2 0.000 -5.113 -0.650 -1.850 -V4O V2 V V 0.000 -5.126 1.156 -1.501 -V4O O2 O O 0.000 -5.484 1.425 0.151 -V4O O3 O O2 0.000 -3.457 1.809 -1.891 -V4O O4 O O -1.000 -6.297 1.928 -2.483 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -V4O O11 n/a V4 START -V4O V4 O11 O8 . -V4O O10 V4 . . -V4O O9 V4 V1 . -V4O V1 O9 O0 . -V4O O1 V1 . . -V4O O0 V1 . . -V4O O8 V4 V3 . -V4O V3 O8 O6 . -V4O O5 V3 . . -V4O O7 V3 . . -V4O O6 V3 V2 . -V4O V2 O6 O4 . -V4O O2 V2 . . -V4O O3 V2 . . -V4O O4 V2 . END -V4O V1 O3 . ADD +V4O V1 V1 V V 0.00 0.055 2.008 0.016 +V4O O0 O0 O O -2.00 -0.810 2.923 1.051 +V4O O1 O1 O O -1 0.720 2.962 -1.127 +V4O V2 V2 V V 0.00 2.060 0.035 0.096 +V4O O2 O2 O O -2.00 1.944 0.207 -1.520 +V4O O3 O3 O O -2.00 1.235 1.234 0.831 +V4O O4 O4 O O -1 3.627 0.102 0.539 +V4O V3 V3 V V 0.00 0.006 -2.066 0.106 +V4O O5 O5 O O -2.00 -0.168 -1.979 -1.512 +V4O O6 O6 O O -2.00 1.432 -1.404 0.536 +V4O O7 O7 O O -1 -0.032 -3.627 0.574 +V4O V4 V4 V V 0.00 -2.002 -0.088 0.008 +V4O O8 O8 O O -2.00 -1.209 -1.253 0.828 +V4O O9 O9 O O -2.00 -0.924 0.914 -0.692 +V4O O10 O10 O O -2.00 -2.934 -0.772 -1.142 +V4O O11 O11 O O -1 -2.942 0.757 1.037 loop_ _chem_comp_bond.comp_id @@ -69,22 +46,33 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -V4O O0 V1 double 1.910 0.020 1.910 0.020 -V4O O1 V1 single 1.910 0.020 1.910 0.020 -V4O V1 O3 single 2.004 0.020 2.004 0.020 -V4O V1 O9 single 2.004 0.020 2.004 0.020 -V4O O2 V2 double 1.910 0.020 1.910 0.020 -V4O O3 V2 single 2.004 0.020 2.004 0.020 -V4O O4 V2 single 1.910 0.020 1.910 0.020 -V4O V2 O6 single 2.004 0.020 2.004 0.020 -V4O O5 V3 double 1.910 0.020 1.910 0.020 -V4O O6 V3 single 2.004 0.020 2.004 0.020 -V4O O7 V3 single 1.910 0.020 1.910 0.020 -V4O V3 O8 single 2.004 0.020 2.004 0.020 -V4O O8 V4 single 2.004 0.020 2.004 0.020 -V4O O9 V4 single 2.004 0.020 2.004 0.020 -V4O O10 V4 double 1.910 0.020 1.910 0.020 -V4O V4 O11 single 1.910 0.020 1.910 0.020 +V4O V1 O0 DOUB 1.63 0.04 1.63 0.04 +V4O V1 O1 SING 1.63 0.04 1.63 0.04 +V4O V1 O3 SING 1.63 0.04 1.63 0.04 +V4O V1 O9 SING 1.63 0.04 1.63 0.04 +V4O V2 O2 DOUB 1.63 0.04 1.63 0.04 +V4O V2 O3 SING 1.63 0.04 1.63 0.04 +V4O V2 O4 SING 1.63 0.04 1.63 0.04 +V4O V2 O6 SING 1.63 0.04 1.63 0.04 +V4O V3 O5 DOUB 1.63 0.04 1.63 0.04 +V4O V3 O6 SING 1.63 0.04 1.63 0.04 +V4O V3 O7 SING 1.63 0.04 1.63 0.04 +V4O V3 O8 SING 1.63 0.04 1.63 0.04 +V4O V4 O8 SING 1.63 0.04 1.63 0.04 +V4O V4 O9 SING 1.63 0.04 1.63 0.04 +V4O V4 O10 DOUB 1.63 0.04 1.63 0.04 +V4O V4 O11 SING 1.63 0.04 1.63 0.04 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +V4O acedrg 311 'dictionary generator' +V4O 'acedrg_database' 12 'data source' +V4O rdkit 2019.09.1 'Chemoinformatics tool' +V4O metalCoord 0.1.63 'metal coordination analysis' +V4O servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -93,63 +81,27 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -V4O O11 V4 O10 109.783 3.000 -V4O O11 V4 O9 109.666 3.000 -V4O O11 V4 O8 109.716 3.000 -V4O O10 V4 O9 109.794 3.000 -V4O O10 V4 O8 109.736 3.000 -V4O O9 V4 O8 108.123 3.000 -V4O V4 O9 V1 120.000 3.000 -V4O O9 V1 O1 109.317 3.000 -V4O O9 V1 O0 109.339 3.000 -V4O O9 V1 O3 110.129 3.000 -V4O O1 V1 O0 109.339 3.000 -V4O O1 V1 O3 109.356 3.000 -V4O O0 V1 O3 109.345 3.000 -V4O V4 O8 V3 120.000 3.000 -V4O O8 V3 O5 109.389 3.000 -V4O O8 V3 O7 109.217 3.000 -V4O O8 V3 O6 110.399 3.000 -V4O O5 V3 O7 109.272 3.000 -V4O O5 V3 O6 109.268 3.000 -V4O O7 V3 O6 109.278 3.000 -V4O V3 O6 V2 120.000 3.000 -V4O O6 V2 O2 109.815 3.000 -V4O O6 V2 O3 107.625 3.000 -V4O O6 V2 O4 109.803 3.000 -V4O O2 V2 O3 109.869 3.000 -V4O O2 V2 O4 109.826 3.000 -V4O O3 V2 O4 109.872 3.000 -V4O V2 O3 V1 120.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -V4O var_1 O11 V4 O9 V1 45.980 20.000 1 -V4O var_2 V4 O9 V1 O0 -44.406 20.000 1 -V4O var_3 O9 V1 O3 V2 45.028 20.000 1 -V4O var_4 O11 V4 O8 V3 -164.320 20.000 1 -V4O var_5 V4 O8 V3 O6 110.367 20.000 1 -V4O var_6 O8 V3 O6 V2 -75.876 20.000 1 -V4O var_7 V3 O6 V2 O4 -165.527 20.000 1 -V4O var_8 O6 V2 O3 V1 -109.568 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -V4O chir_01 V1 O9 O1 O0 both -V4O chir_02 V2 O6 O2 O3 both -V4O chir_03 V3 O8 O5 O7 both -V4O chir_04 V4 O11 O10 O9 both +V4O O1 V1 O3 109.44 2.65 +V4O O1 V1 O0 109.44 2.65 +V4O O1 V1 O9 109.44 2.65 +V4O O3 V1 O0 109.44 2.65 +V4O O3 V1 O9 109.44 2.65 +V4O O0 V1 O9 109.44 2.65 +V4O O2 V2 O3 109.44 2.65 +V4O O2 V2 O4 109.44 2.65 +V4O O2 V2 O6 109.44 2.65 +V4O O3 V2 O4 109.44 2.65 +V4O O3 V2 O6 109.44 2.65 +V4O O4 V2 O6 109.44 2.65 +V4O O6 V3 O8 109.44 2.65 +V4O O6 V3 O7 109.44 2.65 +V4O O6 V3 O5 109.44 2.65 +V4O O8 V3 O7 109.44 2.65 +V4O O8 V3 O5 109.44 2.65 +V4O O7 V3 O5 109.44 2.65 +V4O O8 V4 O9 109.44 2.65 +V4O O8 V4 O10 109.44 2.65 +V4O O8 V4 O11 109.44 2.65 +V4O O9 V4 O10 109.44 2.65 +V4O O9 V4 O11 109.44 2.65 +V4O O10 V4 O11 109.44 2.65 diff --git a/v/V5A.cif b/v/V5A.cif new file mode 100644 index 000000000..b9a43531e --- /dev/null +++ b/v/V5A.cif @@ -0,0 +1,320 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +V5A V5A "adenosine-5'-vanadate" NON-POLYMER 34 21 . + +data_comp_V5A +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +V5A V V V V 4.00 1.001 -19.321 -15.633 +V5A OV2 OV2 O O -1 2.837 -19.277 -15.982 +V5A OV1 OV1 O O -1 0.176 -17.866 -14.820 +V5A "O5'" O5' O OC -1 -0.001 -20.849 -16.054 +V5A "C5'" C5' C CH2 0 -1.268 -20.451 -16.601 +V5A "C4'" C4' C CH1 0 -1.909 -21.601 -17.317 +V5A "C3'" C3' C CH1 0 -2.513 -21.396 -18.725 +V5A "O3'" O3' O OH1 0 -2.004 -22.357 -19.646 +V5A "C2'" C2' C CH1 0 -4.028 -21.550 -18.510 +V5A "O2'" O2' O OH1 0 -4.690 -22.112 -19.626 +V5A "C1'" C1' C CH1 0 -4.088 -22.490 -17.301 +V5A "O4'" O4' O O2 0 -2.998 -22.087 -16.483 +V5A N9 N9 N NR5 0 -5.307 -22.457 -16.482 +V5A C4 C4 C CR56 0 -5.904 -23.561 -15.916 +V5A C5 C5 C CR56 0 -7.005 -23.087 -15.226 +V5A N7 N7 N NRD5 0 -7.102 -21.709 -15.349 +V5A C8 C8 C CR15 0 -6.072 -21.385 -16.092 +V5A N3 N3 N NRD6 0 -5.518 -24.845 -16.005 +V5A C2 C2 C CR16 0 -6.338 -25.643 -15.330 +V5A N1 N1 N NRD6 0 -7.430 -25.329 -14.623 +V5A C6 C6 C CR6 0 -7.803 -24.028 -14.549 +V5A N6 N6 N NH2 0 -8.890 -23.708 -13.846 +V5A H1 H1 H H 0 2.985 -18.809 -16.696 +V5A H2 H2 H H 0 -1.854 -20.146 -15.864 +V5A H3 H3 H H 0 -1.121 -19.694 -17.223 +V5A H4 H4 H H 0 -1.223 -22.309 -17.383 +V5A H5 H5 H H 0 -2.319 -20.485 -19.066 +V5A H6 H6 H H 0 -1.212 -22.173 -19.863 +V5A H7 H7 H H 0 -4.424 -20.673 -18.279 +V5A H8 H8 H H 0 -5.524 -22.048 -19.540 +V5A H9 H9 H H 0 -3.932 -23.446 -17.622 +V5A H10 H10 H H 0 -5.881 -20.498 -16.345 +V5A H11 H11 H H 0 -6.121 -26.563 -15.352 +V5A H12 H12 H H 0 -9.356 -24.335 -13.439 +V5A H13 H13 H H 0 -9.142 -22.866 -13.786 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +V5A OV2 O(H) +V5A OV1 O +V5A "O5'" O(CC[5]HH) +V5A "C5'" C(C[5]C[5]O[5]H)(H)2(O) +V5A "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +V5A "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +V5A "O3'" O(C[5]C[5]2H)(H) +V5A "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +V5A "O2'" O(C[5]C[5]2H)(H) +V5A "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +V5A "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +V5A N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +V5A C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +V5A C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +V5A N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +V5A C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +V5A N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +V5A C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +V5A N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +V5A C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +V5A N6 N(C[6a]C[5a,6a]N[6a])(H)2 +V5A H1 H(O) +V5A H2 H(CC[5]HO) +V5A H3 H(CC[5]HO) +V5A H4 H(C[5]C[5]O[5]C) +V5A H5 H(C[5]C[5]2O) +V5A H6 H(OC[5]) +V5A H7 H(C[5]C[5]2O) +V5A H8 H(OC[5]) +V5A H9 H(C[5]N[5a]C[5]O[5]) +V5A H10 H(C[5a]N[5a]2) +V5A H11 H(C[6a]N[6a]2) +V5A H12 H(NC[6a]H) +V5A H13 H(NC[6a]H) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +V5A "O5'" V SINGLE n 1.86 0.19 1.86 0.19 +V5A OV2 V SINGLE n 1.86 0.19 1.86 0.19 +V5A V OV1 SINGLE n 1.86 0.19 1.86 0.19 +V5A "C2'" "O2'" SINGLE n 1.412 0.0100 1.412 0.0100 +V5A "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 +V5A "C3'" "C2'" SINGLE n 1.532 0.0103 1.532 0.0103 +V5A "C4'" "C3'" SINGLE n 1.527 0.0143 1.527 0.0143 +V5A "C2'" "C1'" SINGLE n 1.528 0.0100 1.528 0.0100 +V5A "C1'" N9 SINGLE n 1.462 0.0102 1.462 0.0102 +V5A "C1'" "O4'" SINGLE n 1.423 0.0100 1.423 0.0100 +V5A "C4'" "O4'" SINGLE n 1.453 0.0125 1.453 0.0125 +V5A "C5'" "C4'" SINGLE n 1.469 0.0200 1.469 0.0200 +V5A N9 C8 SINGLE y 1.371 0.0100 1.371 0.0100 +V5A N9 C4 SINGLE y 1.374 0.0101 1.374 0.0101 +V5A "O5'" "C5'" SINGLE n 1.432 0.0200 1.432 0.0200 +V5A N7 C8 DOUBLE y 1.311 0.0100 1.311 0.0100 +V5A C4 N3 SINGLE y 1.344 0.0100 1.344 0.0100 +V5A C4 C5 DOUBLE y 1.382 0.0100 1.382 0.0100 +V5A N3 C2 DOUBLE y 1.329 0.0100 1.329 0.0100 +V5A C5 N7 SINGLE y 1.388 0.0100 1.388 0.0100 +V5A C5 C6 SINGLE y 1.407 0.0100 1.407 0.0100 +V5A C2 N1 SINGLE y 1.338 0.0100 1.338 0.0100 +V5A N1 C6 DOUBLE y 1.355 0.0106 1.355 0.0106 +V5A C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +V5A OV2 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +V5A "C5'" H2 SINGLE n 1.092 0.0100 0.990 0.0173 +V5A "C5'" H3 SINGLE n 1.092 0.0100 0.990 0.0173 +V5A "C4'" H4 SINGLE n 1.092 0.0100 0.987 0.0149 +V5A "C3'" H5 SINGLE n 1.092 0.0100 0.991 0.0200 +V5A "O3'" H6 SINGLE n 0.972 0.0180 0.839 0.0200 +V5A "C2'" H7 SINGLE n 1.092 0.0100 0.991 0.0200 +V5A "O2'" H8 SINGLE n 0.972 0.0180 0.839 0.0200 +V5A "C1'" H9 SINGLE n 1.092 0.0100 1.016 0.0200 +V5A C8 H10 SINGLE n 1.085 0.0150 0.942 0.0168 +V5A C2 H11 SINGLE n 1.085 0.0150 0.946 0.0200 +V5A N6 H12 SINGLE n 1.013 0.0120 0.880 0.0200 +V5A N6 H13 SINGLE n 1.013 0.0120 0.880 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +V5A V "O5'" "C5'" 109.47 5.0 +V5A V OV2 H1 109.47 5.0 +V5A "C4'" "C5'" "O5'" 108.867 3.00 +V5A "C4'" "C5'" H2 109.558 1.87 +V5A "C4'" "C5'" H3 109.558 1.87 +V5A "O5'" "C5'" H2 109.869 2.54 +V5A "O5'" "C5'" H3 109.869 2.54 +V5A H2 "C5'" H3 108.900 1.50 +V5A "C3'" "C4'" "O4'" 105.318 1.50 +V5A "C3'" "C4'" "C5'" 115.656 3.00 +V5A "C3'" "C4'" H4 109.322 2.54 +V5A "O4'" "C4'" "C5'" 108.082 2.25 +V5A "O4'" "C4'" H4 109.120 1.50 +V5A "C5'" "C4'" H4 107.403 3.00 +V5A "O3'" "C3'" "C2'" 111.671 3.00 +V5A "O3'" "C3'" "C4'" 110.713 3.00 +V5A "O3'" "C3'" H5 110.541 2.08 +V5A "C2'" "C3'" "C4'" 102.593 1.50 +V5A "C2'" "C3'" H5 110.454 1.85 +V5A "C4'" "C3'" H5 110.577 3.00 +V5A "C3'" "O3'" H6 109.389 3.00 +V5A "O2'" "C2'" "C3'" 112.677 3.00 +V5A "O2'" "C2'" "C1'" 110.814 3.00 +V5A "O2'" "C2'" H7 110.904 1.50 +V5A "C3'" "C2'" "C1'" 101.406 1.50 +V5A "C3'" "C2'" H7 110.788 1.91 +V5A "C1'" "C2'" H7 110.342 1.91 +V5A "C2'" "O2'" H8 109.217 3.00 +V5A "C2'" "C1'" N9 113.380 2.77 +V5A "C2'" "C1'" "O4'" 106.114 1.65 +V5A "C2'" "C1'" H9 109.222 1.50 +V5A N9 "C1'" "O4'" 108.577 1.50 +V5A N9 "C1'" H9 109.411 1.50 +V5A "O4'" "C1'" H9 109.833 2.53 +V5A "C1'" "O4'" "C4'" 109.502 2.85 +V5A "C1'" N9 C8 127.072 3.00 +V5A "C1'" N9 C4 126.969 2.94 +V5A C8 N9 C4 105.958 1.50 +V5A N9 C4 N3 127.848 1.50 +V5A N9 C4 C5 105.797 1.50 +V5A N3 C4 C5 126.355 1.50 +V5A C4 C5 N7 110.646 1.50 +V5A C4 C5 C6 117.356 1.50 +V5A N7 C5 C6 131.998 1.50 +V5A C8 N7 C5 103.906 1.50 +V5A N9 C8 N7 113.692 1.50 +V5A N9 C8 H10 122.949 1.50 +V5A N7 C8 H10 123.359 1.50 +V5A C4 N3 C2 111.101 1.50 +V5A N3 C2 N1 129.210 1.50 +V5A N3 C2 H11 115.427 1.50 +V5A N1 C2 H11 115.363 1.50 +V5A C2 N1 C6 118.603 1.50 +V5A C5 C6 N1 117.375 1.50 +V5A C5 C6 N6 123.773 1.50 +V5A N1 C6 N6 118.852 1.50 +V5A C6 N6 H12 119.818 3.00 +V5A C6 N6 H13 119.818 3.00 +V5A H12 N6 H13 120.363 3.00 +V5A "O5'" V OV2 120.0 5.0 +V5A "O5'" V OV1 120.0 5.0 +V5A OV2 V OV1 120.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +V5A const_0 N3 C4 N9 "C1'" 0.000 0.0 1 +V5A const_1 N7 C8 N9 "C1'" 180.000 0.0 1 +V5A const_2 N9 C4 C5 N7 0.000 0.0 1 +V5A const_3 N9 C4 N3 C2 180.000 0.0 1 +V5A const_4 C4 C5 N7 C8 0.000 0.0 1 +V5A const_5 C4 C5 C6 N6 180.000 0.0 1 +V5A const_6 N9 C8 N7 C5 0.000 0.0 1 +V5A const_7 N1 C2 N3 C4 0.000 0.0 1 +V5A const_8 N3 C2 N1 C6 0.000 0.0 1 +V5A const_9 N6 C6 N1 C2 180.000 0.0 1 +V5A sp2_sp2_1 C5 C6 N6 H12 180.000 5.0 2 +V5A sp3_sp3_1 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +V5A sp3_sp3_2 "C5'" "C4'" "O4'" "C1'" 60.000 10.0 3 +V5A sp3_sp3_3 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +V5A sp3_sp3_4 "C2'" "C3'" "O3'" H6 180.000 10.0 3 +V5A sp3_sp3_5 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +V5A sp3_sp3_6 "C3'" "C2'" "O2'" H8 180.000 10.0 3 +V5A sp3_sp3_7 N9 "C1'" "C2'" "O2'" 60.000 10.0 3 +V5A sp3_sp3_8 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +V5A sp2_sp3_1 C8 N9 "C1'" "C2'" 150.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +V5A chir_1 "C4'" "O4'" "C3'" "C5'" negative +V5A chir_2 "C3'" "O3'" "C4'" "C2'" positive +V5A chir_3 "C2'" "O2'" "C1'" "C3'" negative +V5A chir_4 "C1'" "O4'" N9 "C2'" negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +V5A plan-1 "C1'" 0.020 +V5A plan-1 C4 0.020 +V5A plan-1 C5 0.020 +V5A plan-1 C6 0.020 +V5A plan-1 C8 0.020 +V5A plan-1 H10 0.020 +V5A plan-1 N3 0.020 +V5A plan-1 N7 0.020 +V5A plan-1 N9 0.020 +V5A plan-2 C2 0.020 +V5A plan-2 C4 0.020 +V5A plan-2 C5 0.020 +V5A plan-2 C6 0.020 +V5A plan-2 H11 0.020 +V5A plan-2 N1 0.020 +V5A plan-2 N3 0.020 +V5A plan-2 N6 0.020 +V5A plan-2 N7 0.020 +V5A plan-2 N9 0.020 +V5A plan-3 C6 0.020 +V5A plan-3 H12 0.020 +V5A plan-3 H13 0.020 +V5A plan-3 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +V5A ring-1 C4' NO +V5A ring-1 C3' NO +V5A ring-1 C2' NO +V5A ring-1 C1' NO +V5A ring-1 O4' NO +V5A ring-2 N9 YES +V5A ring-2 C4 YES +V5A ring-2 C5 YES +V5A ring-2 N7 YES +V5A ring-2 C8 YES +V5A ring-3 C4 YES +V5A ring-3 C5 YES +V5A ring-3 N3 YES +V5A ring-3 C2 YES +V5A ring-3 N1 YES +V5A ring-3 C6 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +V5A acedrg 311 'dictionary generator' +V5A 'acedrg_database' 12 'data source' +V5A rdkit 2019.09.1 'Chemoinformatics tool' +V5A servalcat 0.4.93 'optimization tool' +V5A metalCoord 0.1.63 'metal coordination analysis' diff --git a/v/V70.cif b/v/V70.cif new file mode 100644 index 000000000..8b62a4599 --- /dev/null +++ b/v/V70.cif @@ -0,0 +1,668 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +V70 V70 "ruthenium polypyridyl complex (delta enantiomer)" NON-POLYMER 68 44 . + +data_comp_V70 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +V70 RU01 RU01 RU RU 4.00 -15.733 -12.243 -14.297 +V70 C01 C01 C CR66 0 -17.895 -12.779 -16.004 +V70 C02 C02 C CR66 0 -16.499 -13.229 -10.318 +V70 C03 C03 C CR6 0 -16.094 -12.691 -11.568 +V70 C04 C04 C CR66 0 -13.168 -12.913 -15.206 +V70 C05 C05 C CR16 0 -12.470 -15.127 -13.763 +V70 C06 C06 C CR16 0 -13.014 -10.049 -17.596 +V70 C07 C07 C CR6 0 -15.246 -11.597 -11.636 +V70 C08 C08 C CR66 0 -18.253 -11.554 -15.322 +V70 C09 C09 C CR66 0 -15.131 -11.479 -9.180 +V70 C10 C10 C CR66 0 -13.541 -11.741 -15.968 +V70 C11 C11 C CR66 0 -18.773 -13.311 -16.972 +V70 C12 C12 C CR16 0 -16.400 -14.496 -16.314 +V70 C13 C13 C CR66 0 -12.614 -11.186 -16.876 +V70 C14 C14 C CR66 0 -14.750 -10.973 -10.462 +V70 C15 C15 C CR16 0 -14.253 -9.526 -17.404 +V70 C16 C16 C CR66 0 -16.025 -12.634 -9.106 +V70 C17 C17 C CR66 0 -19.472 -10.919 -15.641 +V70 C18 C18 C CR16 0 -17.370 -14.353 -10.248 +V70 C19 C19 C CR16 0 -15.109 -10.143 -16.482 +V70 C20 C20 C CR16 0 -13.721 -14.505 -13.646 +V70 C21 C21 C CR16 0 -17.212 -15.094 -17.288 +V70 C22 C22 C CR16 0 -17.733 -9.936 -13.777 +V70 C23 C23 C CR66 0 -11.886 -13.474 -15.388 +V70 C24 C24 C CR16 0 -11.563 -14.610 -14.630 +V70 C25 C25 C CR16 0 -18.389 -14.501 -17.610 +V70 C26 C26 C CR16 0 -13.880 -9.849 -10.538 +V70 C27 C27 C CR16 0 -11.326 -11.789 -17.027 +V70 C28 C28 C CR16 0 -10.980 -12.877 -16.320 +V70 C29 C29 C CR16 0 -20.331 -11.496 -16.629 +V70 C30 C30 C CR16 0 -16.460 -13.210 -7.889 +V70 C31 C31 C CR16 0 -19.999 -12.633 -17.262 +V70 C32 C32 C CR16 0 -13.406 -9.253 -9.413 +V70 C33 C33 C CR16 0 -19.783 -9.734 -14.958 +V70 C34 C34 C CR16 0 -18.923 -9.240 -14.031 +V70 C35 C35 C CR16 0 -17.756 -14.867 -9.051 +V70 C36 C36 C CR16 0 -14.607 -10.820 -8.043 +V70 C37 C37 C CR16 0 -17.299 -14.293 -7.861 +V70 C38 C38 C CR16 0 -13.771 -9.739 -8.155 +V70 N01 N01 N NRD6 1 -14.780 -11.215 -15.777 +V70 N02 N02 N NSP -2 -14.883 -11.115 -12.893 +V70 N03 N03 N NRD6 1 -16.715 -13.374 -15.683 +V70 N04 N04 N NSP -2 -16.546 -13.256 -12.763 +V70 N05 N05 N NRD6 1 -17.393 -11.058 -14.395 +V70 N06 N06 N NRD6 1 -14.074 -13.430 -14.335 +V70 H01 H01 H H 0 -12.265 -15.888 -13.249 +V70 H02 H02 H H 0 -12.423 -9.652 -18.210 +V70 H03 H03 H H 0 -15.585 -14.912 -16.095 +V70 H04 H04 H H 0 -14.532 -8.765 -17.881 +V70 H05 H05 H H 0 -17.687 -14.752 -11.040 +V70 H06 H06 H H 0 -15.966 -9.775 -16.354 +V70 H07 H07 H H 0 -14.345 -14.868 -13.042 +V70 H08 H08 H H 0 -16.944 -15.892 -17.709 +V70 H09 H09 H H 0 -17.142 -9.588 -13.134 +V70 H10 H10 H H 0 -10.717 -15.012 -14.726 +V70 H11 H11 H H 0 -18.950 -14.885 -18.261 +V70 H25 H25 H H 0 -13.624 -9.508 -11.378 +V70 H12 H12 H H 0 -10.712 -11.415 -17.635 +V70 H13 H13 H H 0 -10.126 -13.256 -16.438 +V70 H14 H14 H H 0 -21.144 -11.068 -16.838 +V70 H15 H15 H H 0 -16.171 -12.849 -7.068 +V70 H16 H16 H H 0 -20.581 -12.993 -17.908 +V70 H17 H17 H H 0 -12.830 -8.509 -9.481 +V70 H18 H18 H H 0 -20.588 -9.283 -15.145 +V70 H19 H19 H H 0 -19.120 -8.446 -13.567 +V70 H20 H20 H H 0 -18.334 -15.612 -9.022 +V70 H21 H21 H H 0 -14.832 -11.121 -7.179 +V70 H22 H22 H H 0 -17.570 -14.654 -7.032 +V70 H23 H23 H H 0 -13.439 -9.321 -7.376 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +V70 C01 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +V70 C02 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|N<1>,2|H<1>,3|C<3>} +V70 C03 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]N)(N){1|H<1>,4|C<3>} +V70 C04 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +V70 C05 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +V70 C06 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +V70 C07 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]N)(N){1|H<1>,4|C<3>} +V70 C08 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +V70 C09 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){1|N<1>,3|H<1>,4|C<3>} +V70 C10 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +V70 C11 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +V70 C12 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +V70 C13 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +V70 C14 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|N<1>,2|H<1>,3|C<3>} +V70 C15 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +V70 C16 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){1|N<1>,3|H<1>,4|C<3>} +V70 C17 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +V70 C18 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<1>,3|C<3>} +V70 C19 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +V70 C20 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +V70 C21 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +V70 C22 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +V70 C23 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +V70 C24 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +V70 C25 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +V70 C26 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<1>,3|C<3>} +V70 C27 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +V70 C28 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +V70 C29 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +V70 C30 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +V70 C31 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +V70 C32 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +V70 C33 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +V70 C34 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +V70 C35 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +V70 C36 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +V70 C37 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +V70 C38 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +V70 N01 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +V70 N02 N(C[6a]C[6a,6a]C[6a]) +V70 N03 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +V70 N04 N(C[6a]C[6a,6a]C[6a]) +V70 N05 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +V70 N06 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +V70 H01 H(C[6a]C[6a]2) +V70 H02 H(C[6a]C[6a,6a]C[6a]) +V70 H03 H(C[6a]C[6a]N[6a]) +V70 H04 H(C[6a]C[6a]2) +V70 H05 H(C[6a]C[6a,6a]C[6a]) +V70 H06 H(C[6a]C[6a]N[6a]) +V70 H07 H(C[6a]C[6a]N[6a]) +V70 H08 H(C[6a]C[6a]2) +V70 H09 H(C[6a]C[6a]N[6a]) +V70 H10 H(C[6a]C[6a,6a]C[6a]) +V70 H11 H(C[6a]C[6a,6a]C[6a]) +V70 H25 H(C[6a]C[6a,6a]C[6a]) +V70 H12 H(C[6a]C[6a,6a]C[6a]) +V70 H13 H(C[6a]C[6a,6a]C[6a]) +V70 H14 H(C[6a]C[6a,6a]C[6a]) +V70 H15 H(C[6a]C[6a,6a]C[6a]) +V70 H16 H(C[6a]C[6a,6a]C[6a]) +V70 H17 H(C[6a]C[6a]2) +V70 H18 H(C[6a]C[6a,6a]C[6a]) +V70 H19 H(C[6a]C[6a]2) +V70 H20 H(C[6a]C[6a]2) +V70 H21 H(C[6a]C[6a,6a]C[6a]) +V70 H22 H(C[6a]C[6a]2) +V70 H23 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +V70 N01 RU01 SINGLE n 2.07 0.06 2.07 0.06 +V70 N02 RU01 SINGLE n 2.07 0.06 2.07 0.06 +V70 N03 RU01 SINGLE n 2.07 0.06 2.07 0.06 +V70 N04 RU01 SINGLE n 2.07 0.06 2.07 0.06 +V70 N05 RU01 SINGLE n 2.07 0.06 2.07 0.06 +V70 N06 RU01 SINGLE n 2.07 0.06 2.07 0.06 +V70 C01 C08 SINGLE y 1.445 0.0118 1.445 0.0118 +V70 C01 C11 SINGLE y 1.411 0.0106 1.411 0.0106 +V70 C01 N03 DOUBLE y 1.358 0.0123 1.358 0.0123 +V70 C02 C03 DOUBLE y 1.415 0.0134 1.415 0.0134 +V70 C02 C16 SINGLE y 1.428 0.0113 1.428 0.0113 +V70 C02 C18 SINGLE y 1.421 0.0103 1.421 0.0103 +V70 C03 C07 SINGLE y 1.380 0.0149 1.380 0.0149 +V70 C03 N04 SINGLE n 1.388 0.0200 1.388 0.0200 +V70 C04 C10 SINGLE y 1.445 0.0118 1.445 0.0118 +V70 C04 C23 SINGLE y 1.411 0.0106 1.411 0.0106 +V70 C04 N06 DOUBLE y 1.358 0.0123 1.358 0.0123 +V70 C05 C20 DOUBLE y 1.402 0.0103 1.402 0.0103 +V70 C05 C24 SINGLE y 1.357 0.0130 1.357 0.0130 +V70 C06 C13 SINGLE y 1.402 0.0145 1.402 0.0145 +V70 C06 C15 DOUBLE y 1.357 0.0130 1.357 0.0130 +V70 C07 C14 DOUBLE y 1.415 0.0134 1.415 0.0134 +V70 C07 N02 SINGLE n 1.388 0.0200 1.388 0.0200 +V70 C08 C17 DOUBLE y 1.411 0.0106 1.411 0.0106 +V70 C08 N05 SINGLE y 1.358 0.0123 1.358 0.0123 +V70 C09 C14 SINGLE y 1.428 0.0113 1.428 0.0113 +V70 C09 C16 DOUBLE y 1.455 0.0100 1.455 0.0100 +V70 C09 C36 SINGLE y 1.409 0.0100 1.409 0.0100 +V70 C10 C13 DOUBLE y 1.411 0.0106 1.411 0.0106 +V70 C10 N01 SINGLE y 1.358 0.0123 1.358 0.0123 +V70 C11 C25 DOUBLE y 1.402 0.0145 1.402 0.0145 +V70 C11 C31 SINGLE y 1.430 0.0157 1.430 0.0157 +V70 C12 C21 DOUBLE y 1.402 0.0103 1.402 0.0103 +V70 C12 N03 SINGLE y 1.325 0.0104 1.325 0.0104 +V70 C13 C27 SINGLE y 1.430 0.0157 1.430 0.0157 +V70 C14 C26 SINGLE y 1.421 0.0103 1.421 0.0103 +V70 C15 C19 SINGLE y 1.402 0.0103 1.402 0.0103 +V70 C16 C30 SINGLE y 1.409 0.0100 1.409 0.0100 +V70 C17 C29 SINGLE y 1.430 0.0157 1.430 0.0157 +V70 C17 C33 SINGLE y 1.402 0.0145 1.402 0.0145 +V70 C18 C35 DOUBLE y 1.362 0.0128 1.362 0.0128 +V70 C19 N01 DOUBLE y 1.325 0.0104 1.325 0.0104 +V70 C20 N06 SINGLE y 1.325 0.0104 1.325 0.0104 +V70 C21 C25 SINGLE y 1.357 0.0130 1.357 0.0130 +V70 C22 C34 SINGLE y 1.402 0.0103 1.402 0.0103 +V70 C22 N05 DOUBLE y 1.325 0.0104 1.325 0.0104 +V70 C23 C24 DOUBLE y 1.402 0.0145 1.402 0.0145 +V70 C23 C28 SINGLE y 1.430 0.0157 1.430 0.0157 +V70 C26 C32 DOUBLE y 1.362 0.0128 1.362 0.0128 +V70 C27 C28 DOUBLE y 1.341 0.0158 1.341 0.0158 +V70 C29 C31 DOUBLE y 1.341 0.0158 1.341 0.0158 +V70 C30 C37 DOUBLE y 1.371 0.0100 1.371 0.0100 +V70 C32 C38 SINGLE y 1.402 0.0144 1.402 0.0144 +V70 C33 C34 DOUBLE y 1.357 0.0130 1.357 0.0130 +V70 C35 C37 SINGLE y 1.402 0.0144 1.402 0.0144 +V70 C36 C38 DOUBLE y 1.371 0.0100 1.371 0.0100 +V70 C05 H01 SINGLE n 1.085 0.0150 0.941 0.0183 +V70 C06 H02 SINGLE n 1.085 0.0150 0.941 0.0175 +V70 C12 H03 SINGLE n 1.085 0.0150 0.942 0.0200 +V70 C15 H04 SINGLE n 1.085 0.0150 0.941 0.0183 +V70 C18 H05 SINGLE n 1.085 0.0150 0.943 0.0187 +V70 C19 H06 SINGLE n 1.085 0.0150 0.942 0.0200 +V70 C20 H07 SINGLE n 1.085 0.0150 0.942 0.0200 +V70 C21 H08 SINGLE n 1.085 0.0150 0.941 0.0183 +V70 C22 H09 SINGLE n 1.085 0.0150 0.942 0.0200 +V70 C24 H10 SINGLE n 1.085 0.0150 0.941 0.0175 +V70 C25 H11 SINGLE n 1.085 0.0150 0.941 0.0175 +V70 C26 H25 SINGLE n 1.085 0.0150 0.943 0.0187 +V70 C27 H12 SINGLE n 1.085 0.0150 0.942 0.0181 +V70 C28 H13 SINGLE n 1.085 0.0150 0.942 0.0181 +V70 C29 H14 SINGLE n 1.085 0.0150 0.942 0.0181 +V70 C30 H15 SINGLE n 1.085 0.0150 0.947 0.0200 +V70 C31 H16 SINGLE n 1.085 0.0150 0.942 0.0181 +V70 C32 H17 SINGLE n 1.085 0.0150 0.944 0.0200 +V70 C33 H18 SINGLE n 1.085 0.0150 0.941 0.0175 +V70 C34 H19 SINGLE n 1.085 0.0150 0.941 0.0183 +V70 C35 H20 SINGLE n 1.085 0.0150 0.944 0.0200 +V70 C36 H21 SINGLE n 1.085 0.0150 0.947 0.0200 +V70 C37 H22 SINGLE n 1.085 0.0150 0.944 0.0200 +V70 C38 H23 SINGLE n 1.085 0.0150 0.944 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +V70 RU01 N01 C10 121.2295 5.0 +V70 RU01 N01 C19 121.2295 5.0 +V70 RU01 N02 C07 120.00 5.0 +V70 RU01 N03 C01 121.2295 5.0 +V70 RU01 N03 C12 121.2295 5.0 +V70 RU01 N04 C03 120.00 5.0 +V70 RU01 N05 C08 121.2295 5.0 +V70 RU01 N05 C22 121.2295 5.0 +V70 RU01 N06 C04 121.2295 5.0 +V70 RU01 N06 C20 121.2295 5.0 +V70 C08 C01 C11 119.168 1.50 +V70 C08 C01 N03 118.538 1.50 +V70 C11 C01 N03 122.294 1.50 +V70 C03 C02 C16 119.318 1.50 +V70 C03 C02 C18 121.425 3.00 +V70 C16 C02 C18 119.257 1.50 +V70 C02 C03 C07 120.317 1.50 +V70 C02 C03 N04 119.978 2.81 +V70 C07 C03 N04 119.705 1.83 +V70 C10 C04 C23 119.168 1.50 +V70 C10 C04 N06 118.538 1.50 +V70 C23 C04 N06 122.294 1.50 +V70 C20 C05 C24 118.847 1.50 +V70 C20 C05 H01 120.469 1.50 +V70 C24 C05 H01 120.684 1.50 +V70 C13 C06 C15 119.906 1.50 +V70 C13 C06 H02 119.879 1.50 +V70 C15 C06 H02 120.215 1.50 +V70 C03 C07 C14 120.317 1.50 +V70 C03 C07 N02 119.705 1.83 +V70 C14 C07 N02 119.978 2.81 +V70 C01 C08 C17 119.168 1.50 +V70 C01 C08 N05 118.538 1.50 +V70 C17 C08 N05 122.294 1.50 +V70 C14 C09 C16 120.365 1.50 +V70 C14 C09 C36 117.951 1.50 +V70 C16 C09 C36 121.684 1.50 +V70 C04 C10 C13 119.168 1.50 +V70 C04 C10 N01 118.538 1.50 +V70 C13 C10 N01 122.294 1.50 +V70 C01 C11 C25 117.382 1.50 +V70 C01 C11 C31 119.665 1.50 +V70 C25 C11 C31 122.953 1.50 +V70 C21 C12 N03 124.025 1.50 +V70 C21 C12 H03 118.192 1.50 +V70 N03 C12 H03 117.783 1.50 +V70 C06 C13 C10 117.382 1.50 +V70 C06 C13 C27 122.953 1.50 +V70 C10 C13 C27 119.665 1.50 +V70 C07 C14 C09 119.318 1.50 +V70 C07 C14 C26 121.425 3.00 +V70 C09 C14 C26 119.257 1.50 +V70 C06 C15 C19 118.847 1.50 +V70 C06 C15 H04 120.684 1.50 +V70 C19 C15 H04 120.469 1.50 +V70 C02 C16 C09 120.365 1.50 +V70 C02 C16 C30 117.951 1.50 +V70 C09 C16 C30 121.684 1.50 +V70 C08 C17 C29 119.660 1.50 +V70 C08 C17 C33 117.387 1.50 +V70 C29 C17 C33 122.953 1.50 +V70 C02 C18 C35 120.927 1.50 +V70 C02 C18 H05 119.522 1.50 +V70 C35 C18 H05 119.551 1.50 +V70 C15 C19 N01 124.025 1.50 +V70 C15 C19 H06 118.192 1.50 +V70 N01 C19 H06 117.783 1.50 +V70 C05 C20 N06 124.025 1.50 +V70 C05 C20 H07 118.192 1.50 +V70 N06 C20 H07 117.783 1.50 +V70 C12 C21 C25 118.847 1.50 +V70 C12 C21 H08 120.469 1.50 +V70 C25 C21 H08 120.684 1.50 +V70 C34 C22 N05 124.025 1.50 +V70 C34 C22 H09 118.192 1.50 +V70 N05 C22 H09 117.783 1.50 +V70 C04 C23 C24 117.382 1.50 +V70 C04 C23 C28 119.665 1.50 +V70 C24 C23 C28 122.953 1.50 +V70 C05 C24 C23 119.906 1.50 +V70 C05 C24 H10 120.215 1.50 +V70 C23 C24 H10 119.879 1.50 +V70 C11 C25 C21 119.906 1.50 +V70 C11 C25 H11 119.879 1.50 +V70 C21 C25 H11 120.215 1.50 +V70 C14 C26 C32 120.927 1.50 +V70 C14 C26 H25 119.522 1.50 +V70 C32 C26 H25 119.551 1.50 +V70 C13 C27 C28 121.167 1.50 +V70 C13 C27 H12 119.198 1.50 +V70 C28 C27 H12 119.635 1.50 +V70 C23 C28 C27 121.167 1.50 +V70 C23 C28 H13 119.198 1.50 +V70 C27 C28 H13 119.635 1.50 +V70 C17 C29 C31 121.167 1.50 +V70 C17 C29 H14 119.198 1.50 +V70 C31 C29 H14 119.635 1.50 +V70 C16 C30 C37 121.309 1.50 +V70 C16 C30 H15 119.370 1.50 +V70 C37 C30 H15 119.321 1.50 +V70 C11 C31 C29 121.167 1.50 +V70 C11 C31 H16 119.198 1.50 +V70 C29 C31 H16 119.635 1.50 +V70 C26 C32 C38 120.289 1.50 +V70 C26 C32 H17 119.871 1.50 +V70 C38 C32 H17 119.840 1.50 +V70 C17 C33 C34 119.906 1.50 +V70 C17 C33 H18 119.879 1.50 +V70 C34 C33 H18 120.215 1.50 +V70 C22 C34 C33 118.847 1.50 +V70 C22 C34 H19 120.469 1.50 +V70 C33 C34 H19 120.684 1.50 +V70 C18 C35 C37 120.289 1.50 +V70 C18 C35 H20 119.871 1.50 +V70 C37 C35 H20 119.840 1.50 +V70 C09 C36 C38 121.309 1.50 +V70 C09 C36 H21 119.370 1.50 +V70 C38 C36 H21 119.321 1.50 +V70 C30 C37 C35 120.267 1.50 +V70 C30 C37 H22 119.850 1.50 +V70 C35 C37 H22 119.883 1.50 +V70 C32 C38 C36 120.267 1.50 +V70 C32 C38 H23 119.883 1.50 +V70 C36 C38 H23 119.850 1.50 +V70 C10 N01 C19 117.541 1.50 +V70 C01 N03 C12 117.541 1.50 +V70 C08 N05 C22 117.541 1.50 +V70 C04 N06 C20 117.541 1.50 +V70 N03 RU01 N04 90.0 2.69 +V70 N03 RU01 N05 90.0 2.69 +V70 N03 RU01 N01 90.0 2.69 +V70 N03 RU01 N02 180.0 3.12 +V70 N03 RU01 N06 90.0 2.69 +V70 N04 RU01 N05 90.0 2.69 +V70 N04 RU01 N01 180.0 3.12 +V70 N04 RU01 N02 90.0 2.69 +V70 N04 RU01 N06 90.0 2.69 +V70 N05 RU01 N01 90.0 2.69 +V70 N05 RU01 N02 90.0 2.69 +V70 N05 RU01 N06 180.0 3.12 +V70 N01 RU01 N02 90.0 2.69 +V70 N01 RU01 N06 90.0 2.69 +V70 N02 RU01 N06 90.0 2.69 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +V70 const_0 C08 C01 C11 C25 180.000 0.0 1 +V70 const_1 C08 C01 N03 C12 180.000 0.0 1 +V70 const_2 C11 C01 C08 C17 0.000 0.0 1 +V70 const_3 C01 C11 C25 C21 0.000 0.0 1 +V70 const_4 C01 C11 C31 C29 0.000 0.0 1 +V70 const_5 N03 C12 C21 C25 0.000 0.0 1 +V70 const_6 C21 C12 N03 C01 0.000 0.0 1 +V70 const_7 C06 C13 C27 C28 180.000 0.0 1 +V70 const_8 C07 C14 C26 C32 180.000 0.0 1 +V70 const_9 C06 C15 C19 N01 0.000 0.0 1 +V70 const_10 C02 C16 C30 C37 0.000 0.0 1 +V70 const_11 C08 C17 C29 C31 0.000 0.0 1 +V70 const_12 C08 C17 C33 C34 0.000 0.0 1 +V70 const_13 C02 C18 C35 C37 0.000 0.0 1 +V70 const_14 C15 C19 N01 C10 0.000 0.0 1 +V70 const_15 C05 C20 N06 C04 0.000 0.0 1 +V70 const_16 C03 C02 C16 C09 0.000 0.0 1 +V70 const_17 C03 C02 C18 C35 180.000 0.0 1 +V70 const_18 C16 C02 C03 N04 180.000 0.0 1 +V70 const_19 C12 C21 C25 C11 0.000 0.0 1 +V70 const_20 N05 C22 C34 C33 0.000 0.0 1 +V70 const_21 C34 C22 N05 C08 0.000 0.0 1 +V70 const_22 C04 C23 C24 C05 0.000 0.0 1 +V70 const_23 C04 C23 C28 C27 0.000 0.0 1 +V70 const_24 C14 C26 C32 C38 0.000 0.0 1 +V70 const_25 C13 C27 C28 C23 0.000 0.0 1 +V70 const_26 C17 C29 C31 C11 0.000 0.0 1 +V70 const_27 C16 C30 C37 C35 0.000 0.0 1 +V70 const_28 N04 C03 C07 N02 0.000 0.0 1 +V70 const_29 C26 C32 C38 C36 0.000 0.0 1 +V70 const_30 C17 C33 C34 C22 0.000 0.0 1 +V70 const_31 C18 C35 C37 C30 0.000 0.0 1 +V70 const_32 C09 C36 C38 C32 0.000 0.0 1 +V70 const_33 C10 C04 C23 C24 180.000 0.0 1 +V70 const_34 C10 C04 N06 C20 180.000 0.0 1 +V70 const_35 C23 C04 C10 C13 0.000 0.0 1 +V70 const_36 C24 C05 C20 N06 0.000 0.0 1 +V70 const_37 C20 C05 C24 C23 0.000 0.0 1 +V70 const_38 C15 C06 C13 C10 0.000 0.0 1 +V70 const_39 C13 C06 C15 C19 0.000 0.0 1 +V70 const_40 N02 C07 C14 C09 180.000 0.0 1 +V70 const_41 C01 C08 C17 C29 0.000 0.0 1 +V70 const_42 C01 C08 N05 C22 180.000 0.0 1 +V70 const_43 C16 C09 C14 C07 0.000 0.0 1 +V70 const_44 C14 C09 C16 C02 0.000 0.0 1 +V70 const_45 C14 C09 C36 C38 0.000 0.0 1 +V70 const_46 C04 C10 C13 C06 180.000 0.0 1 +V70 const_47 C04 C10 N01 C19 180.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +V70 plan-10 RU01 0.060 +V70 plan-10 N01 0.060 +V70 plan-10 C10 0.060 +V70 plan-10 C19 0.060 +V70 plan-11 RU01 0.060 +V70 plan-11 N02 0.060 +V70 plan-11 C07 0.060 +V70 plan-12 RU01 0.060 +V70 plan-12 N03 0.060 +V70 plan-12 C01 0.060 +V70 plan-12 C12 0.060 +V70 plan-13 RU01 0.060 +V70 plan-13 N04 0.060 +V70 plan-13 C03 0.060 +V70 plan-14 RU01 0.060 +V70 plan-14 N05 0.060 +V70 plan-14 C08 0.060 +V70 plan-14 C22 0.060 +V70 plan-15 RU01 0.060 +V70 plan-15 N06 0.060 +V70 plan-15 C04 0.060 +V70 plan-15 C20 0.060 +V70 plan-1 C01 0.020 +V70 plan-1 C08 0.020 +V70 plan-1 C11 0.020 +V70 plan-1 C12 0.020 +V70 plan-1 C21 0.020 +V70 plan-1 C25 0.020 +V70 plan-1 C31 0.020 +V70 plan-1 H03 0.020 +V70 plan-1 H08 0.020 +V70 plan-1 H11 0.020 +V70 plan-1 N03 0.020 +V70 plan-2 C01 0.020 +V70 plan-2 C08 0.020 +V70 plan-2 C11 0.020 +V70 plan-2 C17 0.020 +V70 plan-2 C25 0.020 +V70 plan-2 C29 0.020 +V70 plan-2 C31 0.020 +V70 plan-2 C33 0.020 +V70 plan-2 H14 0.020 +V70 plan-2 H16 0.020 +V70 plan-2 N03 0.020 +V70 plan-2 N05 0.020 +V70 plan-3 C04 0.020 +V70 plan-3 C06 0.020 +V70 plan-3 C10 0.020 +V70 plan-3 C13 0.020 +V70 plan-3 C15 0.020 +V70 plan-3 C19 0.020 +V70 plan-3 C27 0.020 +V70 plan-3 H02 0.020 +V70 plan-3 H04 0.020 +V70 plan-3 H06 0.020 +V70 plan-3 N01 0.020 +V70 plan-4 C04 0.020 +V70 plan-4 C06 0.020 +V70 plan-4 C10 0.020 +V70 plan-4 C13 0.020 +V70 plan-4 C23 0.020 +V70 plan-4 C24 0.020 +V70 plan-4 C27 0.020 +V70 plan-4 C28 0.020 +V70 plan-4 H12 0.020 +V70 plan-4 H13 0.020 +V70 plan-4 N01 0.020 +V70 plan-4 N06 0.020 +V70 plan-5 C02 0.020 +V70 plan-5 C03 0.020 +V70 plan-5 C07 0.020 +V70 plan-5 C09 0.020 +V70 plan-5 C14 0.020 +V70 plan-5 C16 0.020 +V70 plan-5 C18 0.020 +V70 plan-5 C26 0.020 +V70 plan-5 C30 0.020 +V70 plan-5 C36 0.020 +V70 plan-5 N02 0.020 +V70 plan-5 N04 0.020 +V70 plan-6 C07 0.020 +V70 plan-6 C09 0.020 +V70 plan-6 C14 0.020 +V70 plan-6 C16 0.020 +V70 plan-6 C26 0.020 +V70 plan-6 C32 0.020 +V70 plan-6 C36 0.020 +V70 plan-6 C38 0.020 +V70 plan-6 H17 0.020 +V70 plan-6 H21 0.020 +V70 plan-6 H23 0.020 +V70 plan-6 H25 0.020 +V70 plan-7 C02 0.020 +V70 plan-7 C03 0.020 +V70 plan-7 C09 0.020 +V70 plan-7 C16 0.020 +V70 plan-7 C18 0.020 +V70 plan-7 C30 0.020 +V70 plan-7 C35 0.020 +V70 plan-7 C37 0.020 +V70 plan-7 H05 0.020 +V70 plan-7 H15 0.020 +V70 plan-7 H20 0.020 +V70 plan-7 H22 0.020 +V70 plan-8 C01 0.020 +V70 plan-8 C08 0.020 +V70 plan-8 C17 0.020 +V70 plan-8 C22 0.020 +V70 plan-8 C29 0.020 +V70 plan-8 C33 0.020 +V70 plan-8 C34 0.020 +V70 plan-8 H09 0.020 +V70 plan-8 H18 0.020 +V70 plan-8 H19 0.020 +V70 plan-8 N05 0.020 +V70 plan-9 C04 0.020 +V70 plan-9 C05 0.020 +V70 plan-9 C10 0.020 +V70 plan-9 C20 0.020 +V70 plan-9 C23 0.020 +V70 plan-9 C24 0.020 +V70 plan-9 C28 0.020 +V70 plan-9 H01 0.020 +V70 plan-9 H07 0.020 +V70 plan-9 H10 0.020 +V70 plan-9 N06 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +V70 ring-1 C01 YES +V70 ring-1 C11 YES +V70 ring-1 C12 YES +V70 ring-1 C21 YES +V70 ring-1 C25 YES +V70 ring-1 N03 YES +V70 ring-2 C01 YES +V70 ring-2 C08 YES +V70 ring-2 C11 YES +V70 ring-2 C17 YES +V70 ring-2 C29 YES +V70 ring-2 C31 YES +V70 ring-3 C06 YES +V70 ring-3 C10 YES +V70 ring-3 C13 YES +V70 ring-3 C15 YES +V70 ring-3 C19 YES +V70 ring-3 N01 YES +V70 ring-4 C04 YES +V70 ring-4 C10 YES +V70 ring-4 C13 YES +V70 ring-4 C23 YES +V70 ring-4 C27 YES +V70 ring-4 C28 YES +V70 ring-5 C02 YES +V70 ring-5 C03 YES +V70 ring-5 C07 YES +V70 ring-5 C09 YES +V70 ring-5 C14 YES +V70 ring-5 C16 YES +V70 ring-6 C09 YES +V70 ring-6 C14 YES +V70 ring-6 C26 YES +V70 ring-6 C32 YES +V70 ring-6 C36 YES +V70 ring-6 C38 YES +V70 ring-7 C02 YES +V70 ring-7 C16 YES +V70 ring-7 C18 YES +V70 ring-7 C30 YES +V70 ring-7 C35 YES +V70 ring-7 C37 YES +V70 ring-8 C08 YES +V70 ring-8 C17 YES +V70 ring-8 C22 YES +V70 ring-8 C33 YES +V70 ring-8 C34 YES +V70 ring-8 N05 YES +V70 ring-9 C04 YES +V70 ring-9 C05 YES +V70 ring-9 C20 YES +V70 ring-9 C23 YES +V70 ring-9 C24 YES +V70 ring-9 N06 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +V70 acedrg 311 'dictionary generator' +V70 'acedrg_database' 12 'data source' +V70 rdkit 2019.09.1 'Chemoinformatics tool' +V70 servalcat 0.4.93 'optimization tool' +V70 metalCoord 0.1.63 'metal coordination analysis' diff --git a/v/V79.cif b/v/V79.cif new file mode 100644 index 000000000..bb7af8583 --- /dev/null +++ b/v/V79.cif @@ -0,0 +1,627 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +V79 V79 . NON-POLYMER 75 44 . + +data_comp_V79 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +V79 CU1 CU1 CU CU 2.00 169.719 182.021 155.987 +V79 C14 C14 C CR5 0 172.228 179.211 154.007 +V79 C18 C18 C C2 0 171.677 175.936 153.503 +V79 C24 C24 C CR5 0 168.635 185.715 157.713 +V79 C29 C29 C CH3 0 167.596 185.140 160.030 +V79 C11 C11 C CR5 0 172.080 183.019 154.418 +V79 C13 C13 C CR5 0 171.876 180.478 154.460 +V79 C01 C01 C CH3 0 173.975 184.135 153.005 +V79 C02 C02 C CH1 0 172.804 184.303 153.998 +V79 C03 C03 C CH1 0 171.571 185.132 153.579 +V79 C04 C04 C CH2 0 170.948 184.951 152.175 +V79 C05 C05 C CH2 0 171.361 185.945 151.087 +V79 C06 C06 C C 0 170.693 187.305 151.197 +V79 O07 O07 O O 0 169.583 187.460 150.646 +V79 O08 O08 O OC -1 171.287 188.200 151.834 +V79 C09 C09 C CR5 0 170.594 184.679 154.668 +V79 N10 N10 N NRD5 1 170.858 183.350 154.966 +V79 C12 C12 C C1 0 172.593 181.715 154.302 +V79 C15 C15 C CH3 0 173.437 178.874 153.178 +V79 C16 C16 C CR5 0 171.211 178.309 154.426 +V79 C17 C17 C C1 0 171.047 176.841 154.219 +V79 C19 C19 C CR5 0 170.321 179.089 155.161 +V79 N20 N20 N NRD5 -1 170.728 180.417 155.169 +V79 N22 N22 N NRD5 -1 168.787 183.622 156.888 +V79 C23 C23 C CR5 0 168.919 184.936 156.533 +V79 C25 C25 C C 0 168.528 187.166 158.062 +V79 O26 O26 O O 0 167.981 187.957 157.268 +V79 O27 O27 O OC -1 169.110 187.579 159.094 +V79 C28 C28 C CR5 0 168.125 184.793 158.663 +V79 C30 C30 C CR5 0 168.259 183.525 158.129 +V79 C31 C31 C C1 0 167.904 182.298 158.719 +V79 C32 C32 C C 0 169.549 185.399 155.255 +V79 C33 C33 C CH2 0 169.065 186.737 154.672 +V79 C34 C34 C C 0 169.945 187.963 154.918 +V79 O35 O35 O O 0 169.682 189.005 154.280 +V79 O36 O36 O OC -1 170.883 187.877 155.742 +V79 N37 N37 N NRD5 1 168.685 180.684 157.105 +V79 C38 C38 C CR5 0 167.943 181.005 158.186 +V79 C39 C39 C CR5 0 167.205 179.903 158.569 +V79 C40 C40 C CH2 0 166.220 179.839 159.709 +V79 C41 C41 C CH3 0 164.812 180.244 159.292 +V79 C42 C42 C CR5 0 167.548 178.878 157.732 +V79 C43 C43 C CH3 0 166.999 177.476 157.795 +V79 C44 C44 C CR5 0 168.441 179.379 156.818 +V79 C45 C45 C C1 0 169.123 178.696 155.803 +V79 H1 H1 H H 0 171.410 175.032 153.554 +V79 H2 H2 H H 0 172.374 176.185 152.921 +V79 H3 H3 H H 0 167.051 184.416 160.374 +V79 H4 H4 H H 0 167.046 185.939 159.980 +V79 H5 H5 H H 0 168.338 185.299 160.635 +V79 H6 H6 H H 0 174.715 183.676 153.443 +V79 H7 H7 H H 0 174.277 185.010 152.699 +V79 H8 H8 H H 0 173.687 183.609 152.237 +V79 H33 H33 H H 0 173.210 184.727 154.801 +V79 H34 H34 H H 0 171.811 186.088 153.698 +V79 H9 H9 H H 0 169.968 185.000 152.268 +V79 H10 H10 H H 0 171.156 184.042 151.854 +V79 H11 H11 H H 0 171.141 185.562 150.210 +V79 H12 H12 H H 0 172.334 186.071 151.116 +V79 H14 H14 H H 0 173.524 181.632 154.172 +V79 H15 H15 H H 0 173.772 177.999 153.431 +V79 H16 H16 H H 0 174.136 179.531 153.324 +V79 H17 H17 H H 0 173.194 178.866 152.238 +V79 H18 H18 H H 0 170.348 176.446 154.716 +V79 H20 H20 H H 0 167.640 182.335 159.627 +V79 H21 H21 H H 0 168.949 186.638 153.710 +V79 H22 H22 H H 0 168.176 186.924 155.017 +V79 H24 H24 H H 0 166.520 180.437 160.431 +V79 H25 H25 H H 0 166.194 178.927 160.077 +V79 H26 H26 H H 0 164.215 180.187 160.060 +V79 H27 H27 H H 0 164.495 179.646 158.590 +V79 H28 H28 H H 0 164.822 181.160 158.957 +V79 H29 H29 H H 0 167.060 177.141 158.704 +V79 H30 H30 H H 0 167.505 176.890 157.211 +V79 H31 H31 H H 0 166.069 177.479 157.516 +V79 H32 H32 H H 0 168.711 177.911 155.470 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +V79 C14 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +V79 C18 C(CC[5a]H)(H)2 +V79 C24 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){1|C<3>} +V79 C29 C(C[5a]C[5a]2)(H)3 +V79 C11 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +V79 C13 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){2|C<3>} +V79 C01 C(C[5]C[5]2H)(H)3 +V79 C02 C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H){1|C<3>} +V79 C03 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(H){1|C<3>} +V79 C04 C(C[5]C[5]2H)(CCHH)(H)2 +V79 C05 C(CC[5]HH)(COO)(H)2 +V79 C06 C(CCHH)(O)2 +V79 O07 O(CCO) +V79 O08 O(CCO) +V79 C09 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]C){1|C<3>,1|C<4>,1|H<1>} +V79 N10 N[5](C[5]C[5]C)2{2|C<4>,2|H<1>} +V79 C12 C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +V79 C15 C(C[5a]C[5a]2)(H)3 +V79 C16 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +V79 C17 C(C[5a]C[5a]2)(CHH)(H) +V79 C19 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +V79 N20 N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +V79 N22 N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +V79 C23 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]C){1|C<3>,1|C<4>} +V79 C25 C(C[5a]C[5a]2)(O)2 +V79 O26 O(CC[5a]O) +V79 O27 O(CC[5a]O) +V79 C28 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +V79 C30 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +V79 C31 C(C[5a]C[5a]N[5a])2(H) +V79 C32 C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH) +V79 C33 C(CC[5a]C[5])(COO)(H)2 +V79 C34 C(CCHH)(O)2 +V79 O35 O(CCO) +V79 O36 O(CCO) +V79 N37 N[5a](C[5a]C[5a]C)2{2|C<4>} +V79 C38 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +V79 C39 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +V79 C40 C(C[5a]C[5a]2)(CH3)(H)2 +V79 C41 C(CC[5a]HH)(H)3 +V79 C42 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +V79 C43 C(C[5a]C[5a]2)(H)3 +V79 C44 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +V79 C45 C(C[5a]C[5a]N[5a])2(H) +V79 H1 H(CCH) +V79 H2 H(CCH) +V79 H3 H(CC[5a]HH) +V79 H4 H(CC[5a]HH) +V79 H5 H(CC[5a]HH) +V79 H6 H(CC[5]HH) +V79 H7 H(CC[5]HH) +V79 H8 H(CC[5]HH) +V79 H33 H(C[5]C[5]2C) +V79 H34 H(C[5]C[5]2C) +V79 H9 H(CC[5]CH) +V79 H10 H(CC[5]CH) +V79 H11 H(CCCH) +V79 H12 H(CCCH) +V79 H14 H(CC[5a]C[5]) +V79 H15 H(CC[5a]HH) +V79 H16 H(CC[5a]HH) +V79 H17 H(CC[5a]HH) +V79 H18 H(CC[5a]C) +V79 H20 H(CC[5a]2) +V79 H21 H(CCCH) +V79 H22 H(CCCH) +V79 H24 H(CC[5a]CH) +V79 H25 H(CC[5a]CH) +V79 H26 H(CCHH) +V79 H27 H(CCHH) +V79 H28 H(CCHH) +V79 H29 H(CC[5a]HH) +V79 H30 H(CC[5a]HH) +V79 H31 H(CC[5a]HH) +V79 H32 H(CC[5a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +V79 N10 CU1 SINGLE n 1.99 0.05 1.99 0.05 +V79 N20 CU1 SINGLE n 1.99 0.05 1.99 0.05 +V79 CU1 N22 SINGLE n 1.99 0.05 1.99 0.05 +V79 CU1 N37 SINGLE n 1.99 0.05 1.99 0.05 +V79 C01 C02 SINGLE n 1.522 0.0172 1.522 0.0172 +V79 C06 O07 DOUBLE n 1.249 0.0161 1.249 0.0161 +V79 C14 C15 SINGLE n 1.500 0.0100 1.500 0.0100 +V79 C03 C04 SINGLE n 1.532 0.0105 1.532 0.0105 +V79 C04 C05 SINGLE n 1.526 0.0118 1.526 0.0118 +V79 C02 C03 SINGLE n 1.540 0.0103 1.540 0.0103 +V79 C11 C02 SINGLE n 1.522 0.0143 1.522 0.0143 +V79 C05 C06 SINGLE n 1.518 0.0135 1.518 0.0135 +V79 C06 O08 SINGLE n 1.249 0.0161 1.249 0.0161 +V79 C11 C12 DOUBLE n 1.393 0.0200 1.393 0.0200 +V79 C13 C12 SINGLE n 1.435 0.0190 1.435 0.0190 +V79 C03 C09 SINGLE n 1.518 0.0114 1.518 0.0114 +V79 C14 C13 DOUBLE y 1.379 0.0175 1.379 0.0175 +V79 C14 C16 SINGLE y 1.401 0.0200 1.401 0.0200 +V79 C11 N10 SINGLE n 1.365 0.0200 1.365 0.0200 +V79 C18 C17 DOUBLE n 1.306 0.0200 1.306 0.0200 +V79 C13 N20 SINGLE y 1.350 0.0200 1.350 0.0200 +V79 C09 N10 DOUBLE n 1.357 0.0200 1.357 0.0200 +V79 C09 C32 SINGLE n 1.347 0.0200 1.347 0.0200 +V79 C34 O35 DOUBLE n 1.250 0.0156 1.250 0.0156 +V79 C16 C17 SINGLE n 1.456 0.0200 1.456 0.0200 +V79 C16 C19 DOUBLE y 1.388 0.0111 1.388 0.0111 +V79 C33 C34 SINGLE n 1.524 0.0124 1.524 0.0124 +V79 C32 C33 SINGLE n 1.517 0.0158 1.517 0.0158 +V79 C34 O36 SINGLE n 1.250 0.0156 1.250 0.0156 +V79 C19 N20 SINGLE y 1.388 0.0142 1.388 0.0142 +V79 C23 C32 DOUBLE n 1.454 0.0200 1.454 0.0200 +V79 C19 C45 SINGLE n 1.407 0.0200 1.407 0.0200 +V79 N22 C23 SINGLE y 1.349 0.0200 1.349 0.0200 +V79 C24 C23 SINGLE y 1.394 0.0192 1.394 0.0192 +V79 C25 O26 DOUBLE n 1.252 0.0174 1.252 0.0174 +V79 C44 C45 DOUBLE n 1.393 0.0200 1.393 0.0200 +V79 N22 C30 SINGLE y 1.350 0.0200 1.350 0.0200 +V79 C24 C25 SINGLE n 1.486 0.0107 1.486 0.0107 +V79 C24 C28 DOUBLE y 1.415 0.0100 1.415 0.0100 +V79 N37 C44 SINGLE y 1.350 0.0200 1.350 0.0200 +V79 N37 C38 DOUBLE y 1.350 0.0200 1.350 0.0200 +V79 C25 O27 SINGLE n 1.252 0.0174 1.252 0.0174 +V79 C42 C44 SINGLE y 1.361 0.0165 1.361 0.0165 +V79 C28 C30 SINGLE y 1.379 0.0175 1.379 0.0175 +V79 C30 C31 DOUBLE n 1.393 0.0200 1.393 0.0200 +V79 C29 C28 SINGLE n 1.500 0.0100 1.500 0.0100 +V79 C31 C38 SINGLE n 1.393 0.0200 1.393 0.0200 +V79 C38 C39 SINGLE y 1.374 0.0147 1.374 0.0147 +V79 C42 C43 SINGLE n 1.501 0.0106 1.501 0.0106 +V79 C39 C42 DOUBLE y 1.361 0.0149 1.361 0.0149 +V79 C39 C40 SINGLE n 1.502 0.0103 1.502 0.0103 +V79 C40 C41 SINGLE n 1.522 0.0170 1.522 0.0170 +V79 C18 H1 SINGLE n 1.085 0.0150 0.943 0.0100 +V79 C18 H2 SINGLE n 1.085 0.0150 0.943 0.0100 +V79 C29 H3 SINGLE n 1.092 0.0100 0.971 0.0135 +V79 C29 H4 SINGLE n 1.092 0.0100 0.971 0.0135 +V79 C29 H5 SINGLE n 1.092 0.0100 0.971 0.0135 +V79 C01 H6 SINGLE n 1.092 0.0100 0.975 0.0200 +V79 C01 H7 SINGLE n 1.092 0.0100 0.975 0.0200 +V79 C01 H8 SINGLE n 1.092 0.0100 0.975 0.0200 +V79 C02 H33 SINGLE n 1.092 0.0100 0.994 0.0103 +V79 C03 H34 SINGLE n 1.092 0.0100 0.993 0.0101 +V79 C04 H9 SINGLE n 1.092 0.0100 0.985 0.0191 +V79 C04 H10 SINGLE n 1.092 0.0100 0.985 0.0191 +V79 C05 H11 SINGLE n 1.092 0.0100 0.981 0.0172 +V79 C05 H12 SINGLE n 1.092 0.0100 0.981 0.0172 +V79 C12 H14 SINGLE n 1.085 0.0150 0.944 0.0100 +V79 C15 H15 SINGLE n 1.092 0.0100 0.971 0.0135 +V79 C15 H16 SINGLE n 1.092 0.0100 0.971 0.0135 +V79 C15 H17 SINGLE n 1.092 0.0100 0.971 0.0135 +V79 C17 H18 SINGLE n 1.085 0.0150 0.945 0.0100 +V79 C31 H20 SINGLE n 1.085 0.0150 0.948 0.0107 +V79 C33 H21 SINGLE n 1.092 0.0100 0.976 0.0200 +V79 C33 H22 SINGLE n 1.092 0.0100 0.976 0.0200 +V79 C40 H24 SINGLE n 1.092 0.0100 0.985 0.0107 +V79 C40 H25 SINGLE n 1.092 0.0100 0.985 0.0107 +V79 C41 H26 SINGLE n 1.092 0.0100 0.975 0.0134 +V79 C41 H27 SINGLE n 1.092 0.0100 0.975 0.0134 +V79 C41 H28 SINGLE n 1.092 0.0100 0.975 0.0134 +V79 C43 H29 SINGLE n 1.092 0.0100 0.971 0.0135 +V79 C43 H30 SINGLE n 1.092 0.0100 0.971 0.0135 +V79 C43 H31 SINGLE n 1.092 0.0100 0.971 0.0135 +V79 C45 H32 SINGLE n 1.085 0.0150 0.948 0.0107 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +V79 CU1 N10 C11 125.6290 5.0 +V79 CU1 N10 C09 125.6290 5.0 +V79 CU1 N20 C13 127.1020 5.0 +V79 CU1 N20 C19 127.1020 5.0 +V79 CU1 N22 C23 127.1020 5.0 +V79 CU1 N22 C30 127.1020 5.0 +V79 CU1 N37 C44 127.3755 5.0 +V79 CU1 N37 C38 127.3755 5.0 +V79 C15 C14 C13 126.778 1.50 +V79 C15 C14 C16 125.036 3.00 +V79 C13 C14 C16 108.186 3.00 +V79 C17 C18 H1 119.970 1.50 +V79 C17 C18 H2 119.970 1.50 +V79 H1 C18 H2 120.061 1.50 +V79 C23 C24 C25 128.419 3.00 +V79 C23 C24 C28 107.432 3.00 +V79 C25 C24 C28 124.148 3.00 +V79 C28 C29 H3 109.572 1.50 +V79 C28 C29 H4 109.572 1.50 +V79 C28 C29 H5 109.572 1.50 +V79 H3 C29 H4 109.322 1.87 +V79 H3 C29 H5 109.322 1.87 +V79 H4 C29 H5 109.322 1.87 +V79 C02 C11 C12 121.744 2.05 +V79 C02 C11 N10 112.663 1.78 +V79 C12 C11 N10 125.593 3.00 +V79 C12 C13 C14 128.232 3.00 +V79 C12 C13 N20 122.477 3.00 +V79 C14 C13 N20 109.291 1.50 +V79 C02 C01 H6 109.886 1.50 +V79 C02 C01 H7 109.886 1.50 +V79 C02 C01 H8 109.886 1.50 +V79 H6 C01 H7 109.374 2.18 +V79 H6 C01 H8 109.374 2.18 +V79 H7 C01 H8 109.374 2.18 +V79 C01 C02 C03 114.019 3.00 +V79 C01 C02 C11 112.951 1.50 +V79 C01 C02 H33 106.927 3.00 +V79 C03 C02 C11 102.545 1.50 +V79 C03 C02 H33 109.899 3.00 +V79 C11 C02 H33 110.632 3.00 +V79 C04 C03 C02 112.961 3.00 +V79 C04 C03 C09 111.549 3.00 +V79 C04 C03 H34 108.400 2.05 +V79 C02 C03 C09 102.545 1.50 +V79 C02 C03 H34 109.899 3.00 +V79 C09 C03 H34 111.033 3.00 +V79 C03 C04 C05 114.028 3.00 +V79 C03 C04 H9 108.658 1.50 +V79 C03 C04 H10 108.658 1.50 +V79 C05 C04 H9 108.901 1.50 +V79 C05 C04 H10 108.901 1.50 +V79 H9 C04 H10 107.711 1.50 +V79 C04 C05 C06 113.560 3.00 +V79 C04 C05 H11 108.907 1.50 +V79 C04 C05 H12 108.907 1.50 +V79 C06 C05 H11 108.600 1.50 +V79 C06 C05 H12 108.600 1.50 +V79 H11 C05 H12 107.539 1.50 +V79 O07 C06 C05 118.035 1.95 +V79 O07 C06 O08 123.930 1.82 +V79 C05 C06 O08 118.035 1.95 +V79 C03 C09 N10 111.833 1.78 +V79 C03 C09 C32 124.895 3.00 +V79 N10 C09 C32 123.272 1.50 +V79 C11 N10 C09 108.742 1.50 +V79 C11 C12 C13 126.280 3.00 +V79 C11 C12 H14 116.721 1.50 +V79 C13 C12 H14 116.999 3.00 +V79 C14 C15 H15 109.572 1.50 +V79 C14 C15 H16 109.572 1.50 +V79 C14 C15 H17 109.572 1.50 +V79 H15 C15 H16 109.322 1.87 +V79 H15 C15 H17 109.322 1.87 +V79 H16 C15 H17 109.322 1.87 +V79 C14 C16 C17 125.770 3.00 +V79 C14 C16 C19 107.432 3.00 +V79 C17 C16 C19 126.798 3.00 +V79 C18 C17 C16 127.109 3.00 +V79 C18 C17 H18 116.872 2.59 +V79 C16 C17 H18 116.019 1.61 +V79 C16 C19 N20 109.294 2.29 +V79 C16 C19 C45 128.949 3.00 +V79 N20 C19 C45 121.757 3.00 +V79 C13 N20 C19 105.796 3.00 +V79 C23 N22 C30 105.796 3.00 +V79 C32 C23 N22 126.984 1.50 +V79 C32 C23 C24 123.722 3.00 +V79 N22 C23 C24 109.294 2.29 +V79 O26 C25 C24 117.944 1.50 +V79 O26 C25 O27 124.111 2.64 +V79 C24 C25 O27 117.942 1.50 +V79 C24 C28 C30 108.186 3.00 +V79 C24 C28 C29 125.420 1.50 +V79 C30 C28 C29 126.394 1.50 +V79 N22 C30 C28 109.291 1.50 +V79 N22 C30 C31 122.477 3.00 +V79 C28 C30 C31 128.232 3.00 +V79 C30 C31 C38 124.237 3.00 +V79 C30 C31 H20 117.882 3.00 +V79 C38 C31 H20 117.882 3.00 +V79 C09 C32 C33 120.337 3.00 +V79 C09 C32 C23 123.213 3.00 +V79 C33 C32 C23 116.451 3.00 +V79 C34 C33 C32 110.957 3.00 +V79 C34 C33 H21 108.135 1.50 +V79 C34 C33 H22 108.135 1.50 +V79 C32 C33 H21 108.695 1.50 +V79 C32 C33 H22 108.695 1.50 +V79 H21 C33 H22 107.787 3.00 +V79 O35 C34 C33 118.100 1.82 +V79 O35 C34 O36 123.799 1.82 +V79 C33 C34 O36 118.100 1.82 +V79 C44 N37 C38 105.249 3.00 +V79 N37 C38 C31 122.751 3.00 +V79 N37 C38 C39 108.743 1.50 +V79 C31 C38 C39 128.506 3.00 +V79 C38 C39 C42 108.632 3.00 +V79 C38 C39 C40 125.476 3.00 +V79 C42 C39 C40 125.891 1.50 +V79 C39 C40 C41 112.705 1.50 +V79 C39 C40 H24 109.068 1.50 +V79 C39 C40 H25 109.068 1.50 +V79 C41 C40 H24 108.996 1.50 +V79 C41 C40 H25 108.996 1.50 +V79 H24 C40 H25 107.849 1.50 +V79 C40 C41 H26 109.532 1.50 +V79 C40 C41 H27 109.532 1.50 +V79 C40 C41 H28 109.532 1.50 +V79 H26 C41 H27 109.323 2.47 +V79 H26 C41 H28 109.323 2.47 +V79 H27 C41 H28 109.323 2.47 +V79 C44 C42 C43 126.624 1.50 +V79 C44 C42 C39 108.632 3.00 +V79 C43 C42 C39 124.744 3.00 +V79 C42 C43 H29 109.572 1.50 +V79 C42 C43 H30 109.572 1.50 +V79 C42 C43 H31 109.572 1.50 +V79 H29 C43 H30 109.322 1.87 +V79 H29 C43 H31 109.322 1.87 +V79 H30 C43 H31 109.322 1.87 +V79 C45 C44 N37 122.751 3.00 +V79 C45 C44 C42 128.506 3.00 +V79 N37 C44 C42 108.743 1.50 +V79 C19 C45 C44 124.237 3.00 +V79 C19 C45 H32 117.882 3.00 +V79 C44 C45 H32 117.882 3.00 +V79 N10 CU1 N20 90.1 5.84 +V79 N10 CU1 N22 90.1 5.84 +V79 N10 CU1 N37 180.0 9.61 +V79 N20 CU1 N22 180.0 9.61 +V79 N20 CU1 N37 90.1 5.84 +V79 N22 CU1 N37 90.1 5.84 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +V79 sp2_sp3_1 C13 C14 C15 H15 150.000 20.0 6 +V79 const_0 C15 C14 C16 C17 0.000 0.0 1 +V79 const_1 C12 C13 C14 C15 0.000 0.0 1 +V79 sp2_sp3_2 O07 C06 C05 C04 120.000 20.0 6 +V79 sp2_sp2_1 C32 C09 N10 C11 180.000 5.0 1 +V79 sp2_sp2_2 C03 C09 C32 C33 180.000 5.0 2 +V79 sp2_sp2_3 C14 C16 C17 C18 180.000 5.0 2 +V79 const_2 C17 C16 C19 C45 0.000 0.0 1 +V79 sp2_sp2_4 C16 C17 C18 H1 180.000 5.0 2 +V79 const_3 C45 C19 N20 C13 180.000 0.0 1 +V79 sp2_sp2_5 C16 C19 C45 C44 180.000 5.0 2 +V79 const_4 C32 C23 N22 C30 180.000 0.0 1 +V79 const_5 C31 C30 N22 C23 180.000 0.0 1 +V79 sp2_sp2_6 N22 C23 C32 C33 0.000 5.0 2 +V79 const_6 C29 C28 C30 C31 0.000 0.0 1 +V79 sp2_sp2_7 N22 C30 C31 C38 0.000 5.0 2 +V79 sp2_sp2_8 C30 C31 C38 N37 0.000 5.0 2 +V79 const_7 C32 C23 C24 C25 0.000 0.0 1 +V79 sp2_sp2_9 C23 C24 C25 O26 180.000 5.0 2 +V79 const_8 C25 C24 C28 C29 0.000 0.0 1 +V79 sp2_sp3_3 C09 C32 C33 C34 120.000 20.0 6 +V79 sp2_sp3_4 O35 C34 C33 C32 120.000 20.0 6 +V79 const_9 C31 C38 N37 C44 180.000 0.0 1 +V79 const_10 C45 C44 N37 C38 180.000 0.0 1 +V79 const_11 C31 C38 C39 C40 0.000 0.0 1 +V79 sp2_sp3_5 C38 C39 C40 C41 -90.000 20.0 6 +V79 const_12 C40 C39 C42 C43 0.000 0.0 1 +V79 sp3_sp3_1 C39 C40 C41 H26 180.000 10.0 3 +V79 sp2_sp3_6 C24 C28 C29 H3 150.000 20.0 6 +V79 sp2_sp3_7 C44 C42 C43 H29 150.000 20.0 6 +V79 const_13 C43 C42 C44 C45 0.000 0.0 1 +V79 sp2_sp2_10 N37 C44 C45 C19 0.000 5.0 2 +V79 sp2_sp2_11 C12 C11 N10 C09 180.000 5.0 1 +V79 sp2_sp2_12 C02 C11 C12 C13 180.000 5.0 2 +V79 sp2_sp3_8 C12 C11 C02 C01 -60.000 20.0 6 +V79 sp2_sp2_13 C11 C12 C13 C14 180.000 5.0 2 +V79 const_14 C12 C13 N20 C19 180.000 0.0 1 +V79 sp3_sp3_2 H6 C01 C02 C03 180.000 10.0 3 +V79 sp3_sp3_3 C01 C02 C03 C04 -60.000 10.0 3 +V79 sp2_sp3_9 C32 C09 C03 C04 -60.000 20.0 6 +V79 sp3_sp3_4 C02 C03 C04 C05 180.000 10.0 3 +V79 sp3_sp3_5 C03 C04 C05 C06 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +V79 chir_1 C02 C11 C03 C01 positive +V79 chir_2 C03 C09 C02 C04 negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +V79 plan-15 CU1 0.060 +V79 plan-15 N10 0.060 +V79 plan-15 C11 0.060 +V79 plan-15 C09 0.060 +V79 plan-16 CU1 0.060 +V79 plan-16 N20 0.060 +V79 plan-16 C13 0.060 +V79 plan-16 C19 0.060 +V79 plan-17 CU1 0.060 +V79 plan-17 N22 0.060 +V79 plan-17 C23 0.060 +V79 plan-17 C30 0.060 +V79 plan-18 CU1 0.060 +V79 plan-18 N37 0.060 +V79 plan-18 C44 0.060 +V79 plan-18 C38 0.060 +V79 plan-1 C12 0.020 +V79 plan-1 C13 0.020 +V79 plan-1 C14 0.020 +V79 plan-1 C15 0.020 +V79 plan-1 C16 0.020 +V79 plan-1 C17 0.020 +V79 plan-1 C19 0.020 +V79 plan-1 C45 0.020 +V79 plan-1 N20 0.020 +V79 plan-2 C23 0.020 +V79 plan-2 C24 0.020 +V79 plan-2 C25 0.020 +V79 plan-2 C28 0.020 +V79 plan-2 C29 0.020 +V79 plan-2 C30 0.020 +V79 plan-2 C31 0.020 +V79 plan-2 C32 0.020 +V79 plan-2 N22 0.020 +V79 plan-3 C31 0.020 +V79 plan-3 C38 0.020 +V79 plan-3 C39 0.020 +V79 plan-3 C40 0.020 +V79 plan-3 C42 0.020 +V79 plan-3 C43 0.020 +V79 plan-3 C44 0.020 +V79 plan-3 C45 0.020 +V79 plan-3 N37 0.020 +V79 plan-4 C17 0.020 +V79 plan-4 C18 0.020 +V79 plan-4 H1 0.020 +V79 plan-4 H2 0.020 +V79 plan-5 C02 0.020 +V79 plan-5 C11 0.020 +V79 plan-5 C12 0.020 +V79 plan-5 N10 0.020 +V79 plan-6 C05 0.020 +V79 plan-6 C06 0.020 +V79 plan-6 O07 0.020 +V79 plan-6 O08 0.020 +V79 plan-7 C03 0.020 +V79 plan-7 C09 0.020 +V79 plan-7 C32 0.020 +V79 plan-7 N10 0.020 +V79 plan-8 C11 0.020 +V79 plan-8 C12 0.020 +V79 plan-8 C13 0.020 +V79 plan-8 H14 0.020 +V79 plan-9 C16 0.020 +V79 plan-9 C17 0.020 +V79 plan-9 C18 0.020 +V79 plan-9 H18 0.020 +V79 plan-10 C24 0.020 +V79 plan-10 C25 0.020 +V79 plan-10 O26 0.020 +V79 plan-10 O27 0.020 +V79 plan-11 C30 0.020 +V79 plan-11 C31 0.020 +V79 plan-11 C38 0.020 +V79 plan-11 H20 0.020 +V79 plan-12 C09 0.020 +V79 plan-12 C23 0.020 +V79 plan-12 C32 0.020 +V79 plan-12 C33 0.020 +V79 plan-13 C33 0.020 +V79 plan-13 C34 0.020 +V79 plan-13 O35 0.020 +V79 plan-13 O36 0.020 +V79 plan-14 C19 0.020 +V79 plan-14 C44 0.020 +V79 plan-14 C45 0.020 +V79 plan-14 H32 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +V79 ring-1 C14 YES +V79 ring-1 C13 YES +V79 ring-1 C16 YES +V79 ring-1 C19 YES +V79 ring-1 N20 YES +V79 ring-2 C11 NO +V79 ring-2 C02 NO +V79 ring-2 C03 NO +V79 ring-2 C09 NO +V79 ring-2 N10 NO +V79 ring-3 C24 YES +V79 ring-3 N22 YES +V79 ring-3 C23 YES +V79 ring-3 C28 YES +V79 ring-3 C30 YES +V79 ring-4 N37 YES +V79 ring-4 C38 YES +V79 ring-4 C39 YES +V79 ring-4 C42 YES +V79 ring-4 C44 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +V79 acedrg 311 'dictionary generator' +V79 'acedrg_database' 12 'data source' +V79 rdkit 2019.09.1 'Chemoinformatics tool' +V79 servalcat 0.4.93 'optimization tool' +V79 metalCoord 0.1.63 'metal coordination analysis' diff --git a/v/V7F.cif b/v/V7F.cif new file mode 100644 index 000000000..6abc72946 --- /dev/null +++ b/v/V7F.cif @@ -0,0 +1,682 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +V7F V7F "ruthenium polypyridyl complex (lambda enantiomer)" NON-POLYMER 70 44 . + +data_comp_V7F +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +V7F RU01 RU01 RU RU 2.00 -9.257 -10.495 -6.011 +V7F C11 C11 C CR66 0 -10.326 -10.813 -1.983 +V7F C12 C12 C CR16 0 -8.393 -12.035 -3.477 +V7F C13 C13 C CR66 0 -5.571 -8.637 -5.346 +V7F C14 C14 C CR66 0 -10.511 -10.568 -10.046 +V7F C15 C15 C CR16 0 -7.097 -6.921 -4.680 +V7F C16 C16 C CR66 0 -11.865 -12.685 -9.988 +V7F C17 C17 C CR66 0 -12.056 -8.999 -3.287 +V7F C18 C18 C CR16 0 -12.119 -13.963 -7.941 +V7F C19 C19 C CR16 0 -8.146 -7.776 -5.042 +V7F C20 C20 C CR16 0 -7.355 -12.721 -7.022 +V7F C21 C21 C CR16 0 -8.484 -12.331 -2.110 +V7F C22 C22 C CR16 0 -11.689 -8.579 -5.962 +V7F C23 C23 C CR66 0 -5.156 -11.231 -6.385 +V7F C24 C24 C CR16 0 -4.992 -12.524 -6.903 +V7F C25 C25 C CR16 0 -9.447 -11.720 -1.373 +V7F C26 C26 C CR16 0 -10.000 -9.472 -10.755 +V7F C29 C29 C CR16 0 -12.185 -9.272 -1.889 +V7F C30 C30 C CR16 0 -12.671 -13.658 -10.619 +V7F C31 C31 C CR16 0 -11.363 -10.133 -1.269 +V7F C32 C32 C CR16 0 -10.258 -9.298 -12.082 +V7F C33 C33 C CR16 0 -12.894 -8.106 -3.972 +V7F C34 C34 C CR16 0 -12.717 -7.893 -5.301 +V7F C35 C35 C CR16 0 -12.893 -14.883 -8.581 +V7F C36 C36 C CR16 0 -11.559 -11.302 -12.096 +V7F C37 C37 C CR16 0 -13.174 -14.731 -9.935 +V7F C38 C38 C CR16 0 -11.046 -10.222 -12.762 +V7F C01 C01 C CR66 0 -10.162 -10.575 -3.364 +V7F C02 C02 C CR66 0 -11.590 -12.853 -8.614 +V7F C03 C03 C CR6 0 -10.767 -11.876 -7.937 +V7F C04 C04 C CR66 0 -6.475 -10.759 -6.217 +V7F C05 C05 C CR16 0 -6.081 -13.270 -7.222 +V7F C06 C06 C CR16 0 -5.819 -7.354 -4.833 +V7F C07 C07 C CR6 0 -10.238 -10.755 -8.637 +V7F C08 C08 C CR66 0 -11.048 -9.646 -4.032 +V7F C09 C09 C CR66 0 -11.312 -11.513 -10.722 +V7F C10 C10 C CR66 0 -6.687 -9.430 -5.685 +V7F C27 C27 C CR16 0 -4.252 -9.158 -5.534 +V7F C28 C28 C CR16 0 -4.055 -10.390 -6.028 +V7F N01 N01 N NRD6 1 -7.965 -8.995 -5.529 +V7F N02 N02 N NH1 -1 -9.456 -9.870 -7.891 +V7F N03 N03 N NRD6 1 -9.196 -11.185 -4.100 +V7F N04 N04 N NH1 -1 -10.446 -11.965 -6.583 +V7F N05 N05 N NRD6 1 -10.872 -9.432 -5.363 +V7F N06 N06 N NRD6 1 -7.564 -11.507 -6.535 +V7F H03 H03 H H 0 -7.723 -12.462 -3.982 +V7F H04 H04 H H 0 -7.276 -6.063 -4.337 +V7F H05 H05 H H 0 -11.942 -14.085 -7.027 +V7F H06 H06 H H 0 -9.029 -7.469 -4.933 +V7F H07 H07 H H 0 -8.106 -13.244 -7.245 +V7F H08 H08 H H 0 -7.889 -12.942 -1.713 +V7F H09 H09 H H 0 -11.572 -8.427 -6.884 +V7F H10 H10 H H 0 -4.127 -12.872 -7.029 +V7F H11 H11 H H 0 -9.527 -11.904 -0.454 +V7F H25 H25 H H 0 -9.466 -8.838 -10.316 +V7F H14 H14 H H 0 -12.860 -8.837 -1.397 +V7F H15 H15 H H 0 -12.876 -13.580 -11.533 +V7F H16 H16 H H 0 -11.468 -10.296 -0.348 +V7F H17 H17 H H 0 -9.903 -8.552 -12.539 +V7F H18 H18 H H 0 -13.578 -7.655 -3.508 +V7F H19 H19 H H 0 -13.273 -7.296 -5.771 +V7F H20 H20 H H 0 -13.239 -15.622 -8.107 +V7F H21 H21 H H 0 -12.088 -11.909 -12.580 +V7F H22 H22 H H 0 -13.710 -15.367 -10.382 +V7F H23 H23 H H 0 -11.227 -10.104 -13.681 +V7F H01 H01 H H 0 -5.984 -14.139 -7.570 +V7F H02 H02 H H 0 -5.099 -6.797 -4.596 +V7F H12 H12 H H 0 -3.511 -8.623 -5.307 +V7F H13 H13 H H 0 -3.177 -10.710 -6.143 +V7F HN02 HN02 H H 0 -9.091 -9.153 -8.222 +V7F HN04 HN04 H H 0 -10.722 -12.607 -6.064 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +V7F C11 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +V7F C12 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +V7F C13 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +V7F C14 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|N<2>,2|H<1>,3|C<3>} +V7F C15 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +V7F C16 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,3|H<1>,4|C<3>} +V7F C17 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +V7F C18 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +V7F C19 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +V7F C20 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +V7F C21 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +V7F C22 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +V7F C23 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +V7F C24 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +V7F C25 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +V7F C26 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +V7F C29 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +V7F C30 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +V7F C31 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +V7F C32 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +V7F C33 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +V7F C34 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +V7F C35 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +V7F C36 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +V7F C37 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +V7F C38 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +V7F C01 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +V7F C02 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|N<2>,2|H<1>,3|C<3>} +V7F C03 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]N)(NH){1|H<1>,4|C<3>} +V7F C04 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +V7F C05 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +V7F C06 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +V7F C07 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]N)(NH){1|H<1>,4|C<3>} +V7F C08 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +V7F C09 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,3|H<1>,4|C<3>} +V7F C10 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +V7F C27 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +V7F C28 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +V7F N01 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +V7F N02 N(C[6a]C[6a,6a]C[6a])(H) +V7F N03 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +V7F N04 N(C[6a]C[6a,6a]C[6a])(H) +V7F N05 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +V7F N06 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +V7F H03 H(C[6a]C[6a]N[6a]) +V7F H04 H(C[6a]C[6a]2) +V7F H05 H(C[6a]C[6a,6a]C[6a]) +V7F H06 H(C[6a]C[6a]N[6a]) +V7F H07 H(C[6a]C[6a]N[6a]) +V7F H08 H(C[6a]C[6a]2) +V7F H09 H(C[6a]C[6a]N[6a]) +V7F H10 H(C[6a]C[6a,6a]C[6a]) +V7F H11 H(C[6a]C[6a,6a]C[6a]) +V7F H25 H(C[6a]C[6a,6a]C[6a]) +V7F H14 H(C[6a]C[6a,6a]C[6a]) +V7F H15 H(C[6a]C[6a,6a]C[6a]) +V7F H16 H(C[6a]C[6a,6a]C[6a]) +V7F H17 H(C[6a]C[6a]2) +V7F H18 H(C[6a]C[6a,6a]C[6a]) +V7F H19 H(C[6a]C[6a]2) +V7F H20 H(C[6a]C[6a]2) +V7F H21 H(C[6a]C[6a,6a]C[6a]) +V7F H22 H(C[6a]C[6a]2) +V7F H23 H(C[6a]C[6a]2) +V7F H01 H(C[6a]C[6a]2) +V7F H02 H(C[6a]C[6a,6a]C[6a]) +V7F H12 H(C[6a]C[6a,6a]C[6a]) +V7F H13 H(C[6a]C[6a,6a]C[6a]) +V7F HN02 H(NC[6a]) +V7F HN04 H(NC[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +V7F N01 RU01 SINGLE n 2.07 0.06 2.07 0.06 +V7F N02 RU01 SINGLE n 2.07 0.06 2.07 0.06 +V7F N03 RU01 SINGLE n 2.07 0.06 2.07 0.06 +V7F N04 RU01 SINGLE n 2.07 0.06 2.07 0.06 +V7F N05 RU01 SINGLE n 2.07 0.06 2.07 0.06 +V7F N06 RU01 SINGLE n 2.07 0.06 2.07 0.06 +V7F C11 C25 DOUBLE y 1.402 0.0145 1.402 0.0145 +V7F C11 C31 SINGLE y 1.430 0.0157 1.430 0.0157 +V7F C11 C01 SINGLE y 1.411 0.0106 1.411 0.0106 +V7F C12 C21 DOUBLE y 1.402 0.0103 1.402 0.0103 +V7F C12 N03 SINGLE y 1.325 0.0104 1.325 0.0104 +V7F C13 C06 DOUBLE y 1.402 0.0145 1.402 0.0145 +V7F C13 C10 SINGLE y 1.411 0.0106 1.411 0.0106 +V7F C13 C27 SINGLE y 1.430 0.0157 1.430 0.0157 +V7F C14 C26 SINGLE y 1.396 0.0100 1.396 0.0100 +V7F C14 C07 SINGLE y 1.421 0.0188 1.421 0.0188 +V7F C14 C09 DOUBLE y 1.406 0.0100 1.406 0.0100 +V7F C15 C19 DOUBLE y 1.402 0.0103 1.402 0.0103 +V7F C15 C06 SINGLE y 1.357 0.0130 1.357 0.0130 +V7F C16 C30 SINGLE y 1.405 0.0100 1.405 0.0100 +V7F C16 C02 DOUBLE y 1.406 0.0100 1.406 0.0100 +V7F C16 C09 SINGLE y 1.481 0.0100 1.481 0.0100 +V7F C17 C29 SINGLE y 1.430 0.0157 1.430 0.0157 +V7F C17 C33 SINGLE y 1.402 0.0145 1.402 0.0145 +V7F C17 C08 DOUBLE y 1.411 0.0106 1.411 0.0106 +V7F C18 C35 DOUBLE y 1.365 0.0107 1.365 0.0107 +V7F C18 C02 SINGLE y 1.396 0.0100 1.396 0.0100 +V7F C19 N01 SINGLE y 1.325 0.0104 1.325 0.0104 +V7F C20 C05 SINGLE y 1.402 0.0103 1.402 0.0103 +V7F C20 N06 DOUBLE y 1.325 0.0104 1.325 0.0104 +V7F C21 C25 SINGLE y 1.357 0.0130 1.357 0.0130 +V7F C22 C34 SINGLE y 1.402 0.0103 1.402 0.0103 +V7F C22 N05 DOUBLE y 1.325 0.0104 1.325 0.0104 +V7F C23 C24 SINGLE y 1.402 0.0145 1.402 0.0145 +V7F C23 C04 DOUBLE y 1.411 0.0106 1.411 0.0106 +V7F C23 C28 SINGLE y 1.430 0.0157 1.430 0.0157 +V7F C24 C05 DOUBLE y 1.357 0.0130 1.357 0.0130 +V7F C26 C32 DOUBLE y 1.365 0.0107 1.365 0.0107 +V7F C29 C31 DOUBLE y 1.341 0.0158 1.341 0.0158 +V7F C30 C37 DOUBLE y 1.371 0.0100 1.371 0.0100 +V7F C32 C38 SINGLE y 1.402 0.0144 1.402 0.0144 +V7F C33 C34 DOUBLE y 1.357 0.0130 1.357 0.0130 +V7F C35 C37 SINGLE y 1.402 0.0144 1.402 0.0144 +V7F C36 C38 DOUBLE y 1.371 0.0100 1.371 0.0100 +V7F C36 C09 SINGLE y 1.405 0.0100 1.405 0.0100 +V7F C01 C08 SINGLE y 1.445 0.0118 1.445 0.0118 +V7F C01 N03 DOUBLE y 1.358 0.0123 1.358 0.0123 +V7F C02 C03 SINGLE y 1.421 0.0188 1.421 0.0188 +V7F C03 C07 DOUBLE y 1.407 0.0200 1.407 0.0200 +V7F C03 N04 SINGLE n 1.373 0.0200 1.373 0.0200 +V7F C04 C10 SINGLE y 1.445 0.0118 1.445 0.0118 +V7F C04 N06 SINGLE y 1.358 0.0123 1.358 0.0123 +V7F C07 N02 SINGLE n 1.373 0.0200 1.373 0.0200 +V7F C08 N05 SINGLE y 1.358 0.0123 1.358 0.0123 +V7F C10 N01 DOUBLE y 1.358 0.0123 1.358 0.0123 +V7F C27 C28 DOUBLE y 1.341 0.0158 1.341 0.0158 +V7F C12 H03 SINGLE n 1.085 0.0150 0.942 0.0200 +V7F C15 H04 SINGLE n 1.085 0.0150 0.941 0.0183 +V7F C18 H05 SINGLE n 1.085 0.0150 0.943 0.0174 +V7F C19 H06 SINGLE n 1.085 0.0150 0.942 0.0200 +V7F C20 H07 SINGLE n 1.085 0.0150 0.942 0.0200 +V7F C21 H08 SINGLE n 1.085 0.0150 0.941 0.0183 +V7F C22 H09 SINGLE n 1.085 0.0150 0.942 0.0200 +V7F C24 H10 SINGLE n 1.085 0.0150 0.941 0.0175 +V7F C25 H11 SINGLE n 1.085 0.0150 0.941 0.0175 +V7F C26 H25 SINGLE n 1.085 0.0150 0.943 0.0174 +V7F C29 H14 SINGLE n 1.085 0.0150 0.942 0.0181 +V7F C30 H15 SINGLE n 1.085 0.0150 0.947 0.0200 +V7F C31 H16 SINGLE n 1.085 0.0150 0.942 0.0181 +V7F C32 H17 SINGLE n 1.085 0.0150 0.944 0.0200 +V7F C33 H18 SINGLE n 1.085 0.0150 0.941 0.0175 +V7F C34 H19 SINGLE n 1.085 0.0150 0.941 0.0183 +V7F C35 H20 SINGLE n 1.085 0.0150 0.944 0.0200 +V7F C36 H21 SINGLE n 1.085 0.0150 0.947 0.0200 +V7F C37 H22 SINGLE n 1.085 0.0150 0.944 0.0200 +V7F C38 H23 SINGLE n 1.085 0.0150 0.944 0.0200 +V7F C05 H01 SINGLE n 1.085 0.0150 0.941 0.0183 +V7F C06 H02 SINGLE n 1.085 0.0150 0.941 0.0175 +V7F C27 H12 SINGLE n 1.085 0.0150 0.942 0.0181 +V7F C28 H13 SINGLE n 1.085 0.0150 0.942 0.0181 +V7F N02 HN02 SINGLE n 1.013 0.0120 0.876 0.0200 +V7F N04 HN04 SINGLE n 1.013 0.0120 0.876 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +V7F RU01 N01 C19 121.2295 5.0 +V7F RU01 N01 C10 121.2295 5.0 +V7F RU01 N02 C07 122.3390 5.0 +V7F RU01 N02 HN02 122.3390 5.0 +V7F RU01 N03 C12 121.2295 5.0 +V7F RU01 N03 C01 121.2295 5.0 +V7F RU01 N04 C03 122.3390 5.0 +V7F RU01 N04 HN04 122.3390 5.0 +V7F RU01 N05 C22 121.2295 5.0 +V7F RU01 N05 C08 121.2295 5.0 +V7F RU01 N06 C20 121.2295 5.0 +V7F RU01 N06 C04 121.2295 5.0 +V7F C25 C11 C31 122.948 1.50 +V7F C25 C11 C01 117.387 1.50 +V7F C31 C11 C01 119.665 1.50 +V7F C21 C12 N03 124.025 1.50 +V7F C21 C12 H03 118.192 1.50 +V7F N03 C12 H03 117.783 1.50 +V7F C06 C13 C10 117.382 1.50 +V7F C06 C13 C27 122.953 1.50 +V7F C10 C13 C27 119.665 1.50 +V7F C26 C14 C07 120.237 2.14 +V7F C26 C14 C09 119.257 1.50 +V7F C07 C14 C09 120.506 1.50 +V7F C19 C15 C06 118.847 1.50 +V7F C19 C15 H04 120.469 1.50 +V7F C06 C15 H04 120.684 1.50 +V7F C30 C16 C02 117.951 1.50 +V7F C30 C16 C09 120.200 1.50 +V7F C02 C16 C09 121.849 1.50 +V7F C29 C17 C33 122.948 1.50 +V7F C29 C17 C08 119.665 1.50 +V7F C33 C17 C08 117.387 1.50 +V7F C35 C18 C02 120.927 1.50 +V7F C35 C18 H05 119.551 1.50 +V7F C02 C18 H05 119.522 1.50 +V7F C15 C19 N01 124.025 1.50 +V7F C15 C19 H06 118.192 1.50 +V7F N01 C19 H06 117.783 1.50 +V7F C05 C20 N06 124.025 1.50 +V7F C05 C20 H07 118.192 1.50 +V7F N06 C20 H07 117.783 1.50 +V7F C12 C21 C25 118.847 1.50 +V7F C12 C21 H08 120.469 1.50 +V7F C25 C21 H08 120.684 1.50 +V7F C34 C22 N05 124.025 1.50 +V7F C34 C22 H09 118.192 1.50 +V7F N05 C22 H09 117.783 1.50 +V7F C24 C23 C04 117.382 1.50 +V7F C24 C23 C28 122.953 1.50 +V7F C04 C23 C28 119.665 1.50 +V7F C23 C24 C05 119.906 1.50 +V7F C23 C24 H10 119.879 1.50 +V7F C05 C24 H10 120.215 1.50 +V7F C11 C25 C21 119.906 1.50 +V7F C11 C25 H11 119.879 1.50 +V7F C21 C25 H11 120.215 1.50 +V7F C14 C26 C32 120.927 1.50 +V7F C14 C26 H25 119.522 1.50 +V7F C32 C26 H25 119.551 1.50 +V7F C17 C29 C31 121.167 1.50 +V7F C17 C29 H14 119.198 1.50 +V7F C31 C29 H14 119.635 1.50 +V7F C16 C30 C37 121.309 1.50 +V7F C16 C30 H15 119.370 1.50 +V7F C37 C30 H15 119.321 1.50 +V7F C11 C31 C29 121.167 1.50 +V7F C11 C31 H16 119.198 1.50 +V7F C29 C31 H16 119.635 1.50 +V7F C26 C32 C38 120.289 1.50 +V7F C26 C32 H17 119.871 1.50 +V7F C38 C32 H17 119.840 1.50 +V7F C17 C33 C34 119.906 1.50 +V7F C17 C33 H18 119.879 1.50 +V7F C34 C33 H18 120.215 1.50 +V7F C22 C34 C33 118.847 1.50 +V7F C22 C34 H19 120.469 1.50 +V7F C33 C34 H19 120.684 1.50 +V7F C18 C35 C37 120.289 1.50 +V7F C18 C35 H20 119.871 1.50 +V7F C37 C35 H20 119.840 1.50 +V7F C38 C36 C09 121.309 1.50 +V7F C38 C36 H21 119.321 1.50 +V7F C09 C36 H21 119.370 1.50 +V7F C30 C37 C35 120.267 1.50 +V7F C30 C37 H22 119.850 1.50 +V7F C35 C37 H22 119.883 1.50 +V7F C32 C38 C36 120.267 1.50 +V7F C32 C38 H23 119.883 1.50 +V7F C36 C38 H23 119.850 1.50 +V7F C11 C01 C08 119.168 1.50 +V7F C11 C01 N03 122.294 1.50 +V7F C08 C01 N03 118.538 1.50 +V7F C16 C02 C18 119.257 1.50 +V7F C16 C02 C03 120.506 1.50 +V7F C18 C02 C03 120.237 2.14 +V7F C02 C03 C07 117.641 3.00 +V7F C02 C03 N04 119.987 1.50 +V7F C07 C03 N04 122.377 3.00 +V7F C23 C04 C10 119.168 1.50 +V7F C23 C04 N06 122.294 1.50 +V7F C10 C04 N06 118.538 1.50 +V7F C20 C05 C24 118.847 1.50 +V7F C20 C05 H01 120.469 1.50 +V7F C24 C05 H01 120.684 1.50 +V7F C13 C06 C15 119.906 1.50 +V7F C13 C06 H02 119.879 1.50 +V7F C15 C06 H02 120.215 1.50 +V7F C14 C07 C03 117.641 3.00 +V7F C14 C07 N02 119.987 1.50 +V7F C03 C07 N02 122.377 3.00 +V7F C17 C08 C01 119.168 1.50 +V7F C17 C08 N05 122.294 1.50 +V7F C01 C08 N05 118.538 1.50 +V7F C14 C09 C16 121.849 1.50 +V7F C14 C09 C36 117.951 1.50 +V7F C16 C09 C36 120.200 1.50 +V7F C13 C10 C04 119.168 1.50 +V7F C13 C10 N01 122.294 1.50 +V7F C04 C10 N01 118.538 1.50 +V7F C13 C27 C28 121.167 1.50 +V7F C13 C27 H12 119.198 1.50 +V7F C28 C27 H12 119.635 1.50 +V7F C23 C28 C27 121.167 1.50 +V7F C23 C28 H13 119.198 1.50 +V7F C27 C28 H13 119.635 1.50 +V7F C19 N01 C10 117.541 1.50 +V7F C07 N02 HN02 115.322 3.00 +V7F C12 N03 C01 117.541 1.50 +V7F C03 N04 HN04 115.322 3.00 +V7F C22 N05 C08 117.541 1.50 +V7F C20 N06 C04 117.541 1.50 +V7F N04 RU01 N06 90.0 2.69 +V7F N04 RU01 N01 180.0 3.12 +V7F N04 RU01 N02 90.0 2.69 +V7F N04 RU01 N03 90.0 2.69 +V7F N04 RU01 N05 90.0 2.69 +V7F N06 RU01 N01 90.0 2.69 +V7F N06 RU01 N02 90.0 2.69 +V7F N06 RU01 N03 90.0 2.69 +V7F N06 RU01 N05 180.0 3.12 +V7F N01 RU01 N02 90.0 2.69 +V7F N01 RU01 N03 90.0 2.69 +V7F N01 RU01 N05 90.0 2.69 +V7F N02 RU01 N03 180.0 3.12 +V7F N02 RU01 N05 90.0 2.69 +V7F N03 RU01 N05 90.0 2.69 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +V7F const_0 C31 C11 C25 C21 180.000 0.0 1 +V7F const_1 C25 C11 C31 C29 180.000 0.0 1 +V7F const_2 C08 C01 C11 C25 180.000 0.0 1 +V7F const_3 C12 C21 C25 C11 0.000 0.0 1 +V7F const_4 N05 C22 C34 C33 0.000 0.0 1 +V7F const_5 C34 C22 N05 C08 0.000 0.0 1 +V7F const_6 C04 C23 C24 C05 0.000 0.0 1 +V7F const_7 C10 C04 C23 C24 180.000 0.0 1 +V7F const_8 C24 C23 C28 C27 180.000 0.0 1 +V7F const_9 C20 C05 C24 C23 0.000 0.0 1 +V7F const_10 C14 C26 C32 C38 0.000 0.0 1 +V7F const_11 C17 C29 C31 C11 0.000 0.0 1 +V7F const_12 C16 C30 C37 C35 0.000 0.0 1 +V7F const_13 C26 C32 C38 C36 0.000 0.0 1 +V7F const_14 N03 C12 C21 C25 0.000 0.0 1 +V7F const_15 C21 C12 N03 C01 0.000 0.0 1 +V7F const_16 C17 C33 C34 C22 0.000 0.0 1 +V7F const_17 C18 C35 C37 C30 0.000 0.0 1 +V7F const_18 C09 C36 C38 C32 0.000 0.0 1 +V7F const_19 C14 C09 C36 C38 0.000 0.0 1 +V7F const_20 C11 C01 C08 C17 0.000 0.0 1 +V7F const_21 C11 C01 N03 C12 0.000 0.0 1 +V7F const_22 C16 C02 C03 N04 180.000 0.0 1 +V7F const_23 N04 C03 C07 N02 0.000 0.0 1 +V7F sp2_sp2_1 C02 C03 N04 HN04 180.000 5.0 2 +V7F const_24 C23 C04 C10 C13 0.000 0.0 1 +V7F const_25 C23 C04 N06 C20 0.000 0.0 1 +V7F const_26 C15 C06 C13 C10 0.000 0.0 1 +V7F const_27 C04 C10 C13 C06 180.000 0.0 1 +V7F const_28 C06 C13 C27 C28 180.000 0.0 1 +V7F sp2_sp2_2 C14 C07 N02 HN02 180.000 5.0 2 +V7F const_29 C17 C08 N05 C22 0.000 0.0 1 +V7F const_30 C13 C10 N01 C19 0.000 0.0 1 +V7F const_31 C13 C27 C28 C23 0.000 0.0 1 +V7F const_32 C07 C14 C26 C32 180.000 0.0 1 +V7F const_33 N02 C07 C14 C26 0.000 0.0 1 +V7F const_34 C16 C09 C14 C26 180.000 0.0 1 +V7F const_35 C13 C06 C15 C19 0.000 0.0 1 +V7F const_36 C06 C15 C19 N01 0.000 0.0 1 +V7F const_37 C02 C16 C30 C37 0.000 0.0 1 +V7F const_38 C18 C02 C16 C30 0.000 0.0 1 +V7F const_39 C14 C09 C16 C30 180.000 0.0 1 +V7F const_40 C33 C17 C29 C31 180.000 0.0 1 +V7F const_41 C29 C17 C33 C34 180.000 0.0 1 +V7F const_42 C01 C08 C17 C29 0.000 0.0 1 +V7F const_43 C02 C18 C35 C37 0.000 0.0 1 +V7F const_44 C16 C02 C18 C35 0.000 0.0 1 +V7F const_45 C15 C19 N01 C10 0.000 0.0 1 +V7F const_46 C24 C05 C20 N06 0.000 0.0 1 +V7F const_47 C05 C20 N06 C04 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +V7F plan-10 RU01 0.060 +V7F plan-10 N01 0.060 +V7F plan-10 C19 0.060 +V7F plan-10 C10 0.060 +V7F plan-11 RU01 0.060 +V7F plan-11 N02 0.060 +V7F plan-11 C07 0.060 +V7F plan-11 HN02 0.060 +V7F plan-12 RU01 0.060 +V7F plan-12 N03 0.060 +V7F plan-12 C12 0.060 +V7F plan-12 C01 0.060 +V7F plan-13 RU01 0.060 +V7F plan-13 N04 0.060 +V7F plan-13 C03 0.060 +V7F plan-13 HN04 0.060 +V7F plan-14 RU01 0.060 +V7F plan-14 N05 0.060 +V7F plan-14 C22 0.060 +V7F plan-14 C08 0.060 +V7F plan-15 RU01 0.060 +V7F plan-15 N06 0.060 +V7F plan-15 C20 0.060 +V7F plan-15 C04 0.060 +V7F plan-1 C01 0.020 +V7F plan-1 C08 0.020 +V7F plan-1 C11 0.020 +V7F plan-1 C12 0.020 +V7F plan-1 C21 0.020 +V7F plan-1 C25 0.020 +V7F plan-1 C31 0.020 +V7F plan-1 H03 0.020 +V7F plan-1 H08 0.020 +V7F plan-1 H11 0.020 +V7F plan-1 N03 0.020 +V7F plan-2 C01 0.020 +V7F plan-2 C08 0.020 +V7F plan-2 C11 0.020 +V7F plan-2 C17 0.020 +V7F plan-2 C25 0.020 +V7F plan-2 C29 0.020 +V7F plan-2 C31 0.020 +V7F plan-2 C33 0.020 +V7F plan-2 H14 0.020 +V7F plan-2 H16 0.020 +V7F plan-2 N03 0.020 +V7F plan-2 N05 0.020 +V7F plan-3 C01 0.020 +V7F plan-3 C08 0.020 +V7F plan-3 C17 0.020 +V7F plan-3 C22 0.020 +V7F plan-3 C29 0.020 +V7F plan-3 C33 0.020 +V7F plan-3 C34 0.020 +V7F plan-3 H09 0.020 +V7F plan-3 H18 0.020 +V7F plan-3 H19 0.020 +V7F plan-3 N05 0.020 +V7F plan-4 C04 0.020 +V7F plan-4 C05 0.020 +V7F plan-4 C10 0.020 +V7F plan-4 C20 0.020 +V7F plan-4 C23 0.020 +V7F plan-4 C24 0.020 +V7F plan-4 C28 0.020 +V7F plan-4 H01 0.020 +V7F plan-4 H07 0.020 +V7F plan-4 H10 0.020 +V7F plan-4 N06 0.020 +V7F plan-5 C04 0.020 +V7F plan-5 C06 0.020 +V7F plan-5 C10 0.020 +V7F plan-5 C13 0.020 +V7F plan-5 C23 0.020 +V7F plan-5 C24 0.020 +V7F plan-5 C27 0.020 +V7F plan-5 C28 0.020 +V7F plan-5 H12 0.020 +V7F plan-5 H13 0.020 +V7F plan-5 N01 0.020 +V7F plan-5 N06 0.020 +V7F plan-6 C07 0.020 +V7F plan-6 C09 0.020 +V7F plan-6 C14 0.020 +V7F plan-6 C16 0.020 +V7F plan-6 C26 0.020 +V7F plan-6 C32 0.020 +V7F plan-6 C36 0.020 +V7F plan-6 C38 0.020 +V7F plan-6 H17 0.020 +V7F plan-6 H21 0.020 +V7F plan-6 H23 0.020 +V7F plan-6 H25 0.020 +V7F plan-7 C02 0.020 +V7F plan-7 C03 0.020 +V7F plan-7 C09 0.020 +V7F plan-7 C16 0.020 +V7F plan-7 C18 0.020 +V7F plan-7 C30 0.020 +V7F plan-7 C35 0.020 +V7F plan-7 C37 0.020 +V7F plan-7 H05 0.020 +V7F plan-7 H15 0.020 +V7F plan-7 H20 0.020 +V7F plan-7 H22 0.020 +V7F plan-8 C02 0.020 +V7F plan-8 C03 0.020 +V7F plan-8 C07 0.020 +V7F plan-8 C09 0.020 +V7F plan-8 C14 0.020 +V7F plan-8 C16 0.020 +V7F plan-8 C18 0.020 +V7F plan-8 C26 0.020 +V7F plan-8 C30 0.020 +V7F plan-8 C36 0.020 +V7F plan-8 N02 0.020 +V7F plan-8 N04 0.020 +V7F plan-9 C04 0.020 +V7F plan-9 C06 0.020 +V7F plan-9 C10 0.020 +V7F plan-9 C13 0.020 +V7F plan-9 C15 0.020 +V7F plan-9 C19 0.020 +V7F plan-9 C27 0.020 +V7F plan-9 H02 0.020 +V7F plan-9 H04 0.020 +V7F plan-9 H06 0.020 +V7F plan-9 N01 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +V7F ring-1 C11 YES +V7F ring-1 C12 YES +V7F ring-1 C21 YES +V7F ring-1 C25 YES +V7F ring-1 C01 YES +V7F ring-1 N03 YES +V7F ring-2 C11 YES +V7F ring-2 C17 YES +V7F ring-2 C29 YES +V7F ring-2 C31 YES +V7F ring-2 C01 YES +V7F ring-2 C08 YES +V7F ring-3 C17 YES +V7F ring-3 C22 YES +V7F ring-3 C33 YES +V7F ring-3 C34 YES +V7F ring-3 C08 YES +V7F ring-3 N05 YES +V7F ring-4 C20 YES +V7F ring-4 C23 YES +V7F ring-4 C24 YES +V7F ring-4 C04 YES +V7F ring-4 C05 YES +V7F ring-4 N06 YES +V7F ring-5 C13 YES +V7F ring-5 C23 YES +V7F ring-5 C04 YES +V7F ring-5 C10 YES +V7F ring-5 C27 YES +V7F ring-5 C28 YES +V7F ring-6 C14 YES +V7F ring-6 C26 YES +V7F ring-6 C32 YES +V7F ring-6 C36 YES +V7F ring-6 C38 YES +V7F ring-6 C09 YES +V7F ring-7 C16 YES +V7F ring-7 C18 YES +V7F ring-7 C30 YES +V7F ring-7 C35 YES +V7F ring-7 C37 YES +V7F ring-7 C02 YES +V7F ring-8 C14 YES +V7F ring-8 C16 YES +V7F ring-8 C02 YES +V7F ring-8 C03 YES +V7F ring-8 C07 YES +V7F ring-8 C09 YES +V7F ring-9 C13 YES +V7F ring-9 C15 YES +V7F ring-9 C19 YES +V7F ring-9 C06 YES +V7F ring-9 C10 YES +V7F ring-9 N01 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +V7F acedrg 311 'dictionary generator' +V7F 'acedrg_database' 12 'data source' +V7F rdkit 2019.09.1 'Chemoinformatics tool' +V7F servalcat 0.4.93 'optimization tool' +V7F metalCoord 0.1.63 'metal coordination analysis' diff --git a/v/V7O.cif b/v/V7O.cif index 2f8123803..2867afdac 100644 --- a/v/V7O.cif +++ b/v/V7O.cif @@ -7,77 +7,45 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -V7O V7O 'META VANADATE ' NON-POLYMER 26 26 . +V7O V7O "META VANADATE" NON-POLYMER 19 0 . data_comp_V7O loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -V7O O19 O O 0.000 0.000 0.000 0.000 -V7O V7 V V 0.000 0.266 -1.242 -0.946 -V7O O17 O O 0.000 1.580 -1.990 -0.478 -V7O O18 O O 0.000 0.446 -0.740 -2.437 -V7O O14 O O 0.000 -1.163 -2.398 -0.857 -V7O V6 V V 0.000 -0.030 -3.820 -1.134 -V7O O16 O O 0.000 0.162 -4.912 -0.003 -V7O O15 O O 0.000 0.753 -3.954 -2.504 -V7O V5 V V 0.000 -2.296 -0.975 -0.579 -V7O O13 O O 0.000 -2.213 0.015 -1.813 -V7O O12 O O2 0.000 -4.022 -1.590 -0.402 -V7O V4 V V 0.000 -5.088 -0.115 -0.130 -V7O O10 O O 0.000 -4.622 0.636 1.184 -V7O O11 O O 0.000 -4.964 0.862 -1.369 -V7O O9 O O2 0.000 -6.838 -0.649 0.058 -V7O V3 V V 0.000 -7.833 0.874 0.325 -V7O O7 O O 0.000 -7.328 1.612 1.633 -V7O O8 O O 0.000 -7.670 1.838 -0.921 -V7O O4 O O 0.000 -9.607 0.423 0.523 -V7O V1 V V 0.000 -10.035 2.200 0.737 -V7O O3 O O 0.000 -9.462 3.032 -0.481 -V7O O2 O O 0.000 -9.404 2.736 2.088 -V7O O1 O O 0.000 -11.610 2.360 0.791 -V7O V2 V V 0.000 -11.379 -0.029 0.721 -V7O O5 O O 0.000 -12.187 -0.618 -0.507 -V7O O6 O O 0.000 -12.095 0.169 2.119 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -V7O O19 n/a V7 START -V7O V7 O19 O14 . -V7O O17 V7 . . -V7O O18 V7 . . -V7O O14 V7 V5 . -V7O V6 O14 O15 . -V7O O16 V6 . . -V7O O15 V6 . . -V7O V5 O14 O12 . -V7O O13 V5 . . -V7O O12 V5 V4 . -V7O V4 O12 O9 . -V7O O10 V4 . . -V7O O11 V4 . . -V7O O9 V4 V3 . -V7O V3 O9 O4 . -V7O O7 V3 . . -V7O O8 V3 . . -V7O O4 V3 V2 . -V7O V1 O4 O1 . -V7O O3 V1 . . -V7O O2 V1 . . -V7O O1 V1 . . -V7O V2 O4 O6 . -V7O O5 V2 . . -V7O O6 V2 . END +V7O V1 V1 V V 0.00 -31.729 67.307 19.049 +V7O V2 V2 V V 0.00 -29.944 68.882 17.003 +V7O V3 V3 V V 0.00 -28.818 66.476 18.367 +V7O V4 V4 V V 0.00 -26.164 66.516 20.341 +V7O V5 V5 V V 0.00 -26.341 68.463 23.011 +V7O V6 V6 V V 0.00 -25.032 70.288 21.141 +V7O V7 V7 V V 0.00 -27.091 71.263 23.071 +V7O O1 O1 O O -2.00 -33.167 68.329 18.460 +V7O O2 O2 O O -2.00 -31.334 68.599 20.327 +V7O O3 O3 O O -2.00 -31.973 66.048 20.396 +V7O O4 O4 O O -2.00 -30.047 67.543 18.290 +V7O O5 O5 O O -2.00 -28.139 69.327 17.074 +V7O O6 O6 O O -2.00 -30.717 70.318 17.897 +V7O O7 O7 O O -2.00 -29.378 65.039 18.895 +V7O O8 O8 O O -2.00 -28.164 66.293 16.885 +V7O O9 O9 O O -2.00 -27.682 67.029 19.397 +V7O O10 O10 O O -2.00 -25.386 64.857 20.022 +V7O O11 O11 O O -2.00 -25.089 67.273 19.025 +V7O O12 O12 O O -2.00 -25.423 67.663 21.605 +V7O O13 O13 O O -2.00 -25.309 67.948 24.470 +V7O O14 O14 O O -2.00 -25.845 70.245 22.813 +V7O O15 O15 O O -2.00 -23.384 69.943 21.933 +V7O O16 O16 O O -2.00 -24.218 70.331 19.469 +V7O O17 O17 O O -2.00 -28.494 70.494 22.759 +V7O O18 O18 O O -2.00 -26.950 72.555 22.088 +V7O O19 O19 O O -2.00 -27.077 71.757 24.624 loop_ _chem_comp_bond.comp_id @@ -88,31 +56,42 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -V7O O1 V1 double 1.910 0.020 1.910 0.020 -V7O O2 V1 double 1.910 0.020 1.910 0.020 -V7O O3 V1 double 1.910 0.020 1.910 0.020 -V7O V1 O4 single 1.910 0.020 1.910 0.020 -V7O V2 O4 single 1.910 0.020 1.910 0.020 -V7O O5 V2 double 1.910 0.020 1.910 0.020 -V7O O6 V2 double 1.910 0.020 1.910 0.020 -V7O O4 V3 single 1.910 0.020 1.910 0.020 -V7O O7 V3 double 1.910 0.020 1.910 0.020 -V7O O8 V3 double 1.910 0.020 1.910 0.020 -V7O V3 O9 single 2.004 0.020 2.004 0.020 -V7O O9 V4 single 2.004 0.020 2.004 0.020 -V7O O10 V4 double 1.910 0.020 1.910 0.020 -V7O O11 V4 double 1.910 0.020 1.910 0.020 -V7O V4 O12 single 2.004 0.020 2.004 0.020 -V7O O12 V5 single 2.004 0.020 2.004 0.020 -V7O O13 V5 double 1.910 0.020 1.910 0.020 -V7O V5 O14 single 1.910 0.020 1.910 0.020 -V7O V6 O14 single 1.910 0.020 1.910 0.020 -V7O O15 V6 double 1.910 0.020 1.910 0.020 -V7O O16 V6 double 1.910 0.020 1.910 0.020 -V7O O14 V7 single 1.910 0.020 1.910 0.020 -V7O O17 V7 double 1.910 0.020 1.910 0.020 -V7O O18 V7 double 1.910 0.020 1.910 0.020 -V7O V7 O19 double 1.910 0.020 1.910 0.020 +V7O V1 O1 DOUB 1.86 0.19 1.86 0.19 +V7O V1 O2 DOUB 1.86 0.19 1.86 0.19 +V7O V1 O3 DOUB 1.86 0.19 1.86 0.19 +V7O V1 O4 SING 1.86 0.19 1.86 0.19 +V7O V2 O4 SING 1.86 0.19 1.86 0.19 +V7O V2 O5 DOUB 1.86 0.19 1.86 0.19 +V7O V2 O6 DOUB 1.86 0.19 1.86 0.19 +V7O V3 O4 SING 1.63 0.04 1.63 0.04 +V7O V3 O7 DOUB 1.63 0.04 1.63 0.04 +V7O V3 O8 DOUB 1.63 0.04 1.63 0.04 +V7O V3 O9 SING 1.63 0.04 1.63 0.04 +V7O V4 O9 SING 1.86 0.19 1.86 0.19 +V7O V4 O10 DOUB 1.86 0.19 1.86 0.19 +V7O V4 O11 DOUB 1.86 0.19 1.86 0.19 +V7O V4 O12 SING 1.86 0.19 1.86 0.19 +V7O V5 O12 SING 1.86 0.19 1.86 0.19 +V7O V5 O13 DOUB 1.86 0.19 1.86 0.19 +V7O V5 O14 SING 1.86 0.19 1.86 0.19 +V7O V6 O14 SING 1.86 0.19 1.86 0.19 +V7O V6 O15 DOUB 1.86 0.19 1.86 0.19 +V7O V6 O16 DOUB 1.86 0.19 1.86 0.19 +V7O V7 O14 SING 1.63 0.04 1.63 0.04 +V7O V7 O17 DOUB 1.63 0.04 1.63 0.04 +V7O V7 O18 DOUB 1.63 0.04 1.63 0.04 +V7O V7 O19 DOUB 1.63 0.04 1.63 0.04 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +V7O acedrg 311 'dictionary generator' +V7O 'acedrg_database' 12 'data source' +V7O rdkit 2019.09.1 'Chemoinformatics tool' +V7O metalCoord 0.1.63 'metal coordination analysis' +V7O servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -121,86 +100,36 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -V7O O19 V7 O17 109.453 3.000 -V7O O19 V7 O18 109.471 3.000 -V7O O19 V7 O14 109.455 3.000 -V7O O17 V7 O18 109.521 3.000 -V7O O17 V7 O14 109.455 3.000 -V7O O18 V7 O14 109.471 3.000 -V7O V7 O14 V6 120.000 3.000 -V7O V7 O14 V5 120.000 3.000 -V7O V6 O14 V5 120.000 3.000 -V7O O14 V6 O16 120.000 3.000 -V7O O14 V6 O15 120.000 3.000 -V7O O16 V6 O15 120.000 3.000 -V7O O14 V5 O13 109.466 3.000 -V7O O14 V5 O12 109.455 3.000 -V7O O13 V5 O12 109.455 3.000 -V7O V5 O12 V4 120.000 3.000 -V7O O12 V4 O10 109.433 3.000 -V7O O12 V4 O11 109.479 3.000 -V7O O12 V4 O9 109.477 3.000 -V7O O10 V4 O11 109.506 3.000 -V7O O10 V4 O9 109.446 3.000 -V7O O11 V4 O9 109.487 3.000 -V7O V4 O9 V3 120.000 3.000 -V7O O9 V3 O7 109.464 3.000 -V7O O9 V3 O8 109.507 3.000 -V7O O9 V3 O4 109.496 3.000 -V7O O7 V3 O8 109.458 3.000 -V7O O7 V3 O4 109.449 3.000 -V7O O8 V3 O4 109.453 3.000 -V7O V3 O4 V1 120.000 3.000 -V7O V3 O4 V2 120.000 3.000 -V7O V1 O4 V2 120.000 3.000 -V7O O4 V1 O3 109.492 3.000 -V7O O4 V1 O2 109.449 3.000 -V7O O4 V1 O1 109.456 3.000 -V7O O3 V1 O2 109.508 3.000 -V7O O3 V1 O1 109.477 3.000 -V7O O2 V1 O1 109.445 3.000 -V7O O4 V2 O5 120.000 3.000 -V7O O4 V2 O6 120.000 3.000 -V7O O5 V2 O6 120.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -V7O var_1 O19 V7 O14 V5 31.978 20.000 1 -V7O var_2 V7 O14 V6 O16 0.000 20.000 1 -V7O var_3 V7 O14 V5 O12 179.993 20.000 1 -V7O var_4 O14 V5 O12 V4 -179.963 20.000 1 -V7O var_5 V5 O12 V4 O9 -179.982 20.000 1 -V7O var_6 O12 V4 O9 V3 180.000 20.000 1 -V7O var_7 V4 O9 V3 O4 179.983 20.000 1 -V7O var_8 O9 V3 O4 V2 -0.636 20.000 1 -V7O var_9 V3 O4 V1 O1 173.514 20.000 1 -V7O var_10 V3 O4 V2 O5 0.000 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -V7O chir_01 V1 O4 O3 O2 both . . . . . -V7O chir_02 V2 . . O4 cross3 O5 O6 . . . -V7O chir_03 V3 O9 O7 O8 both . . . . . -V7O chir_04 V4 O12 O10 O11 both . . . . . -V7O chir_05 V5 O14 O13 O12 both . . . . . -V7O chir_06 V6 . . O16 cross3 O14 O15 . . . -V7O chir_07 V7 O19 O17 O18 both . . . . . +V7O O1 V1 O2 90.0 5.0 +V7O O1 V1 O3 120.0 5.0 +V7O O1 V1 O4 120.0 5.0 +V7O O2 V1 O3 90.0 5.0 +V7O O2 V1 O4 90.0 5.0 +V7O O3 V1 O4 120.0 5.0 +V7O O4 V2 O5 101.53 5.0 +V7O O4 V2 O6 101.54 5.0 +V7O O5 V2 O6 101.54 5.0 +V7O O4 V3 O7 109.44 2.65 +V7O O4 V3 O8 109.44 2.65 +V7O O4 V3 O9 109.44 2.65 +V7O O7 V3 O8 109.44 2.65 +V7O O7 V3 O9 109.44 2.65 +V7O O8 V3 O9 109.44 2.65 +V7O O9 V4 O10 120.0 5.0 +V7O O9 V4 O11 90.0 5.0 +V7O O9 V4 O12 120.0 5.0 +V7O O10 V4 O11 90.0 5.0 +V7O O10 V4 O12 120.0 5.0 +V7O O11 V4 O12 90.0 5.0 +V7O O12 V5 O13 101.54 5.0 +V7O O12 V5 O14 101.53 5.0 +V7O O13 V5 O14 101.54 5.0 +V7O O14 V6 O15 90.0 5.0 +V7O O14 V6 O16 180.0 5.0 +V7O O15 V6 O16 90.0 5.0 +V7O O14 V7 O17 109.44 2.65 +V7O O14 V7 O18 109.44 2.65 +V7O O14 V7 O19 109.44 2.65 +V7O O17 V7 O18 109.44 2.65 +V7O O17 V7 O19 109.44 2.65 +V7O O18 V7 O19 109.44 2.65 diff --git a/v/VA3.cif b/v/VA3.cif index 71dc7f93e..9b3687745 100644 --- a/v/VA3.cif +++ b/v/VA3.cif @@ -7,49 +7,30 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VA3 VA3 'TRIVANADATE ' NON-POLYMER 12 11 . +VA3 VA3 TRIVANADATE NON-POLYMER 8 0 . data_comp_VA3 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VA3 O8 O O 0.000 0.000 0.000 0.000 -VA3 V3 V V 0.000 -1.514 0.940 -0.458 -VA3 O7 O O 0.000 -1.172 2.744 -0.348 -VA3 O6 O O2 0.000 -2.880 0.502 0.695 -VA3 V2 V V 0.000 -3.413 -1.205 0.263 -VA3 O4 O O -1.000 -2.812 -1.993 -1.287 -VA3 O2 O OH1 0.000 -1.966 -1.887 1.173 -VA3 HO2 H H 0.000 -1.390 -1.266 1.578 -VA3 O3 O O2 0.000 -4.860 -0.524 -0.646 -VA3 V1 V V 0.000 -6.290 -0.582 0.511 -VA3 O0 O O 0.000 -6.005 0.591 1.900 -VA3 O9 O O 0.000 -7.824 -0.108 -0.387 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -VA3 O8 n/a V3 START -VA3 V3 O8 O6 . -VA3 O7 V3 . . -VA3 O6 V3 V2 . -VA3 V2 O6 O3 . -VA3 O4 V2 . . -VA3 O2 V2 HO2 . -VA3 HO2 O2 . . -VA3 O3 V2 V1 . -VA3 V1 O3 O9 . -VA3 O0 V1 . . -VA3 O9 V1 . END +VA3 V1 V1 V V 0.00 58.153 -29.632 -12.264 +VA3 O0 O0 O O -2.00 57.751 -31.318 -11.776 +VA3 V2 V2 V V 0.00 56.890 -28.512 -9.610 +VA3 O2 O2 O O -1 56.478 -27.015 -9.114 +VA3 O3 O3 O O -2.00 57.304 -28.467 -11.185 +VA3 O4 O4 O O -2.00 55.624 -29.518 -9.409 +VA3 V3 V3 V V 0.00 59.137 -30.331 -8.525 +VA3 O6 O6 O O -2.00 58.154 -29.047 -8.730 +VA3 O7 O7 O O -2.00 60.618 -29.815 -8.081 +VA3 O9 O9 O O -2.00 59.931 -29.375 -12.161 +VA3 O8 O8 O O -2.00 58.528 -31.300 -7.364 loop_ _chem_comp_bond.comp_id @@ -60,17 +41,27 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VA3 O0 V1 double 1.910 0.020 1.910 0.020 -VA3 V1 O3 single 2.004 0.020 2.004 0.020 -VA3 O9 V1 double 1.910 0.020 1.910 0.020 -VA3 O2 V2 single 2.105 0.020 2.105 0.020 -VA3 O3 V2 single 2.004 0.020 2.004 0.020 -VA3 O4 V2 double 1.910 0.020 1.910 0.020 -VA3 V2 O6 single 2.004 0.020 2.004 0.020 -VA3 O6 V3 single 2.004 0.020 2.004 0.020 -VA3 O7 V3 double 1.910 0.020 1.910 0.020 -VA3 V3 O8 double 1.910 0.020 1.910 0.020 -VA3 HO2 O2 single 0.970 0.012 0.967 0.020 +VA3 V1 O0 DOUB 1.8 0.07 1.8 0.07 +VA3 V1 O3 SING 1.8 0.07 1.8 0.07 +VA3 V1 O9 DOUB 1.8 0.07 1.8 0.07 +VA3 V2 O2 SING 1.63 0.04 1.63 0.04 +VA3 V2 O3 SING 1.63 0.04 1.63 0.04 +VA3 V2 O4 DOUB 1.63 0.04 1.63 0.04 +VA3 V2 O6 SING 1.63 0.04 1.63 0.04 +VA3 V3 O6 SING 1.63 0.04 1.63 0.04 +VA3 V3 O7 DOUB 1.63 0.04 1.63 0.04 +VA3 V3 O8 DOUB 1.63 0.04 1.63 0.04 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VA3 acedrg 311 'dictionary generator' +VA3 'acedrg_database' 12 'data source' +VA3 rdkit 2019.09.1 'Chemoinformatics tool' +VA3 metalCoord 0.1.63 'metal coordination analysis' +VA3 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -79,51 +70,15 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VA3 O8 V3 O7 109.473 3.000 -VA3 O8 V3 O6 109.452 3.000 -VA3 O7 V3 O6 109.518 3.000 -VA3 V3 O6 V2 120.000 3.000 -VA3 O6 V2 O4 120.000 3.000 -VA3 O6 V2 O2 90.000 3.000 -VA3 O6 V2 O3 90.000 3.000 -VA3 O4 V2 O2 90.000 3.000 -VA3 O4 V2 O3 90.000 3.000 -VA3 O2 V2 O3 180.000 3.000 -VA3 V2 O2 HO2 120.000 3.000 -VA3 V2 O3 V1 120.000 3.000 -VA3 O3 V1 O0 109.501 3.000 -VA3 O3 V1 O9 109.476 3.000 -VA3 O0 V1 O9 109.440 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -VA3 var_1 O8 V3 O6 V2 -72.374 20.000 1 -VA3 var_2 V3 O6 V2 O2 0.000 20.000 1 -VA3 var_3 HO2 O2 V2 O6 0.000 20.000 1 -VA3 var_4 V1 O3 V2 O6 0.000 20.000 1 -VA3 var_5 V2 O3 V1 O9 -173.188 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -VA3 chir_01 V1 O3 O0 O9 both . . . . . -VA3 chir_02 V2 O2 O3 O6 cross3 O4 . . . . -VA3 chir_03 V3 O8 O7 O6 both . . . . . +VA3 O0 V1 O3 109.8 5.67 +VA3 O0 V1 O9 109.8 5.67 +VA3 O3 V1 O9 109.8 5.67 +VA3 O3 V2 O4 109.44 2.65 +VA3 O3 V2 O2 109.44 2.65 +VA3 O3 V2 O6 109.44 2.65 +VA3 O4 V2 O2 109.44 2.65 +VA3 O4 V2 O6 109.44 2.65 +VA3 O2 V2 O6 109.44 2.65 +VA3 O8 V3 O6 109.44 2.65 +VA3 O8 V3 O7 109.44 2.65 +VA3 O6 V3 O7 109.44 2.65 diff --git a/v/VEA.cif b/v/VEA.cif index 8c278d458..4ea4333ee 100644 --- a/v/VEA.cif +++ b/v/VEA.cif @@ -7,90 +7,91 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VEA VEA '5-OXA-PROTOPORPHYRIN IX CONTAINING F' NON-POLYMER 72 43 . +VEA VEA "5-OXA-PROTOPORPHYRIN IX CONTAINING FE" NON-POLYMER 71 42 . data_comp_VEA loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VEA O2A O OC -0.500 5.817 2.981 -2.694 -VEA CGA C C 0.000 5.780 3.015 -1.444 -VEA O1A O OC -0.500 6.832 3.198 -0.793 -VEA CBA C CH2 0.000 4.468 2.836 -0.724 -VEA HBA H H 0.000 4.258 3.725 -0.125 -VEA HBAA H H 0.000 4.528 1.964 -0.070 -VEA CAA C CH2 0.000 3.349 2.632 -1.747 -VEA HAA H H 0.000 3.561 1.744 -2.346 -VEA HAAA H H 0.000 3.291 3.505 -2.401 -VEA C2A C CR5 0.000 2.037 2.453 -1.027 -VEA C1A C CR5 0.000 1.486 1.216 -0.476 -VEA CHA C C1 0.000 2.097 0.064 0.063 -VEA HHA H H 0.000 3.173 0.072 0.115 -VEA C3A C CR5 0.000 1.105 3.413 -0.746 -VEA C5A C CH3 0.000 1.194 4.883 -1.067 -VEA H5AB H H 0.000 1.771 5.019 -1.945 -VEA H5AA H H 0.000 0.220 5.271 -1.221 -VEA H5A H H 0.000 1.654 5.393 -0.261 -VEA C4A C CR5 0.000 0.010 2.721 -0.071 -VEA N2 N NT 1.000 0.161 1.449 -0.459 -VEA CHB C C1 0.000 -0.935 3.147 0.883 -VEA HHB H H 0.000 -0.919 4.184 1.172 -VEA C1B C CR5 0.000 -1.894 2.321 1.484 -VEA C2B C CR5 0.000 -2.896 2.542 2.423 -VEA C5B C CH3 0.000 -2.861 3.542 3.550 -VEA H5BB H H 0.000 -3.437 3.180 4.361 -VEA H5BA H H 0.000 -1.860 3.685 3.864 -VEA H5B H H 0.000 -3.261 4.464 3.217 -VEA C3B C CR5 0.000 -3.947 1.651 2.128 -VEA CAB C C1 0.000 -5.212 1.505 2.871 -VEA HAB H H 0.000 -5.402 2.119 3.735 -VEA CBB C C2 0.000 -6.117 0.617 2.475 -VEA HBBA H H 0.000 -5.929 0.001 1.610 -VEA HBB H H 0.000 -7.043 0.508 3.017 -VEA N4 N NT 0.000 -2.204 1.093 0.950 -VEA FE FE FE 2.000 -1.075 0.132 -0.182 -VEA N1 N NT 0.000 0.103 -1.215 0.338 -VEA C4D C CR5 0.000 1.460 -1.089 0.538 -VEA C3D C CR5 0.000 1.750 -2.328 1.073 -VEA CAD C CH2 0.000 3.008 -2.685 1.822 -VEA HAD H H 0.000 2.785 -3.460 2.558 -VEA HADA H H 0.000 3.390 -1.799 2.333 -VEA CBD C CH2 0.000 4.059 -3.201 0.837 -VEA HBD H H 0.000 4.280 -2.425 0.101 -VEA HBDA H H 0.000 3.675 -4.086 0.326 -VEA CGD C C 0.000 5.317 -3.558 1.586 -VEA O1D O OC -0.500 6.307 -4.007 0.967 -VEA O2D O OC -0.500 5.370 -3.409 2.827 -VEA C4B C CR5 0.000 -3.540 0.897 0.941 -VEA O O O2 1.000 -4.176 0.350 0.045 -VEA C1C C CR5 0.000 -3.742 -0.310 -1.044 -VEA C2C C CR5 0.000 -4.348 -1.087 -2.044 -VEA C5C C CH3 0.000 -5.685 -0.838 -2.693 -VEA H5CB H H 0.000 -6.444 -0.855 -1.955 -VEA H5CA H H 0.000 -5.676 0.108 -3.169 -VEA H5C H H 0.000 -5.875 -1.592 -3.412 -VEA C3C C CR5 0.000 -3.470 -2.133 -2.318 -VEA CAC C C1 0.000 -3.641 -3.204 -3.313 -VEA HAC H H 0.000 -4.525 -3.232 -3.928 -VEA CBC C C2 0.000 -2.704 -4.138 -3.453 -VEA HBCA H H 0.000 -1.817 -4.114 -2.838 -VEA HBC H H 0.000 -2.826 -4.924 -4.182 -VEA N3 N NT 1.000 -2.448 -0.624 -1.137 -VEA C4C C CR5 0.000 -2.330 -1.940 -1.395 -VEA CHD C C1 0.000 -1.429 -2.716 -0.680 -VEA HHD H H 0.000 -1.628 -3.768 -0.800 -VEA C1D C CR5 0.000 -0.331 -2.492 0.155 -VEA C2D C CR5 0.000 0.686 -3.197 0.814 -VEA C5D C CH3 0.000 0.639 -4.657 1.184 -VEA H5DB H H 0.000 0.042 -5.180 0.483 -VEA H5DA H H 0.000 1.621 -5.055 1.178 -VEA H5D H H 0.000 0.221 -4.763 2.151 +VEA FE FE FE FE 2.00 -23.225 16.030 -7.806 +VEA O2D O2D O O 0 -15.826 16.237 -4.331 +VEA CGD CGD C C 0 -16.745 16.392 -3.498 +VEA O1D O1D O OC -1 -16.559 16.691 -2.300 +VEA CBD CBD C CH2 0 -18.182 16.205 -3.975 +VEA CAD CAD C CH2 0 -18.787 17.427 -4.660 +VEA C3D C3D C CR5 0 -20.227 17.251 -5.072 +VEA C2D C2D C CR5 0 -21.328 17.579 -4.335 +VEA C5D C5D C CH3 0 -21.313 18.201 -2.961 +VEA C4D C4D C CR5 0 -20.678 16.711 -6.262 +VEA CHA CHA C C1 0 -19.898 16.230 -7.319 +VEA N1 N1 N NRD5 -1 -22.039 16.714 -6.274 +VEA C1D C1D C CR5 0 -22.434 17.253 -5.083 +VEA CHD CHD C C1 0 -23.778 17.422 -4.724 +VEA C4C C4C C CR5 0 -24.948 17.090 -5.437 +VEA C3C C3C C CR5 0 -26.274 17.246 -5.032 +VEA CAC CAC C C1 0 -26.728 17.828 -3.738 +VEA CBC CBC C C2 0 -27.902 18.174 -3.258 +VEA C2C C2C C CR5 0 -27.024 16.762 -6.125 +VEA C5C C5C C CH3 0 -28.509 16.653 -6.315 +VEA N2 N2 N NRD5 1 -21.580 15.529 -8.925 +VEA C1A C1A C CR5 0 -20.282 15.702 -8.555 +VEA N3 N3 N NRD5 1 -24.876 16.523 -6.706 +VEA C1C C1C C CR5 0 -26.140 16.339 -7.092 +VEA O O O O 1 -26.511 15.807 -8.273 +VEA C4B C4B C CR5 0 -25.785 15.348 -9.312 +VEA C3B C3B C CR5 0 -26.316 14.814 -10.488 +VEA CAB CAB C C1 0 -27.745 14.645 -10.840 +VEA CBB CBB C C2 0 -28.840 14.924 -10.173 +VEA C2B C2B C CR5 0 -25.184 14.476 -11.263 +VEA C5B C5B C CH3 0 -25.210 13.861 -12.636 +VEA N4 N4 N NRD5 -1 -24.442 15.356 -9.319 +VEA C1B C1B C CR5 0 -24.062 14.823 -10.514 +VEA CHB CHB C C1 0 -22.724 14.670 -10.887 +VEA C4A C4A C CR5 0 -21.557 14.988 -10.179 +VEA C3A C3A C CR5 0 -20.253 14.830 -10.587 +VEA C5A C5A C CH3 0 -19.764 14.263 -11.896 +VEA C2A C2A C CR5 0 -19.451 15.271 -9.574 +VEA CAA CAA C CH2 0 -17.943 15.284 -9.566 +VEA CBA CBA C CH2 0 -17.309 14.027 -8.978 +VEA CGA CGA C C 0 -15.791 13.955 -9.122 +VEA O1A O1A O OC -1 -15.095 14.575 -8.291 +VEA O2A O2A O O 0 -15.323 13.281 -10.063 +VEA HBD HBD H H 0 -18.208 15.446 -4.602 +VEA HBDA HBDA H H 0 -18.741 15.967 -3.200 +VEA HAD HAD H H 0 -18.706 18.198 -4.056 +VEA HADA HADA H H 0 -18.245 17.644 -5.450 +VEA H5D H5D H H 0 -20.540 17.891 -2.462 +VEA H5DA H5DA H H 0 -22.113 17.951 -2.473 +VEA H5DB H5DB H H 0 -21.276 19.168 -3.042 +VEA HHA HHA H H 0 -18.965 16.248 -7.166 +VEA HHD HHD H H 0 -23.931 17.831 -3.886 +VEA HAC HAC H H 0 -26.044 17.978 -3.105 +VEA HBC HBC H H 0 -27.967 18.505 -2.377 +VEA HBCA HBCA H H 0 -28.674 18.114 -3.793 +VEA H5C H5C H H 0 -28.936 16.479 -5.461 +VEA H5CA H5CA H H 0 -28.714 15.925 -6.924 +VEA H5CB H5CB H H 0 -28.852 17.485 -6.681 +VEA HAB HAB H H 0 -27.917 14.277 -11.692 +VEA HBB HBB H H 0 -29.682 14.748 -10.560 +VEA HBBA HBBA H H 0 -28.789 15.299 -9.310 +VEA H5B H5B H H 0 -26.028 13.352 -12.756 +VEA H5BA H5BA H H 0 -24.453 13.263 -12.745 +VEA H5BB H5BB H H 0 -25.166 14.561 -13.307 +VEA HHB HHB H H 0 -22.592 14.295 -11.744 +VEA H5A H5A H H 0 -19.045 14.813 -12.247 +VEA H5AA H5AA H H 0 -20.483 14.245 -12.546 +VEA H5AB H5AB H H 0 -19.437 13.360 -11.757 +VEA HAA HAA H H 0 -17.627 16.061 -9.054 +VEA HAAA HAAA H H 0 -17.605 15.409 -10.479 +VEA HBA HBA H H 0 -17.703 13.238 -9.417 +VEA HBAA HBAA H H 0 -17.536 13.976 -8.020 loop_ _chem_comp_tree.comp_id @@ -98,175 +99,252 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -VEA O2A n/a CGA START -VEA CGA O2A CBA . -VEA O1A CGA . . -VEA CBA CGA CAA . -VEA HBA CBA . . -VEA HBAA CBA . . -VEA CAA CBA C2A . -VEA HAA CAA . . -VEA HAAA CAA . . -VEA C2A CAA C3A . -VEA C1A C2A CHA . -VEA CHA C1A HHA . -VEA HHA CHA . . -VEA C3A C2A C4A . -VEA C5A C3A H5A . -VEA H5AB C5A . . -VEA H5AA C5A . . -VEA H5A C5A . . -VEA C4A C3A CHB . -VEA N2 C4A . . -VEA CHB C4A C1B . -VEA HHB CHB . . -VEA C1B CHB N4 . -VEA C2B C1B C3B . -VEA C5B C2B H5B . -VEA H5BB C5B . . -VEA H5BA C5B . . -VEA H5B C5B . . -VEA C3B C2B CAB . -VEA CAB C3B CBB . -VEA HAB CAB . . -VEA CBB CAB HBB . -VEA HBBA CBB . . -VEA HBB CBB . . -VEA N4 C1B C4B . -VEA FE N4 N1 . -VEA N1 FE C4D . -VEA C4D N1 C3D . -VEA C3D C4D CAD . -VEA CAD C3D CBD . -VEA HAD CAD . . -VEA HADA CAD . . -VEA CBD CAD CGD . -VEA HBD CBD . . -VEA HBDA CBD . . -VEA CGD CBD O2D . -VEA O1D CGD . . -VEA O2D CGD . . -VEA C4B N4 O . -VEA O C4B C1C . -VEA C1C O N3 . -VEA C2C C1C C3C . -VEA C5C C2C H5C . -VEA H5CB C5C . . -VEA H5CA C5C . . -VEA H5C C5C . . -VEA C3C C2C CAC . -VEA CAC C3C CBC . -VEA HAC CAC . . -VEA CBC CAC HBC . -VEA HBCA CBC . . -VEA HBC CBC . . -VEA N3 C1C C4C . -VEA C4C N3 CHD . -VEA CHD C4C C1D . -VEA HHD CHD . . -VEA C1D CHD C2D . -VEA C2D C1D C5D . -VEA C5D C2D H5D . -VEA H5DB C5D . . -VEA H5DA C5D . . -VEA H5D C5D . END -VEA C3D C2D . ADD -VEA C4D CHA . ADD -VEA N1 C1D . ADD -VEA C4C C3C . ADD -VEA FE N2 . ADD -VEA FE N3 . ADD -VEA N2 C1A . ADD -VEA C4B C3B . ADD +VEA O2A n/a CGA START +VEA CGA O2A CBA . +VEA O1A CGA . . +VEA CBA CGA CAA . +VEA HBA CBA . . +VEA HBAA CBA . . +VEA CAA CBA C2A . +VEA HAA CAA . . +VEA HAAA CAA . . +VEA C2A CAA C3A . +VEA C1A C2A CHA . +VEA CHA C1A HHA . +VEA HHA CHA . . +VEA C3A C2A C4A . +VEA C5A C3A H5A . +VEA H5AB C5A . . +VEA H5AA C5A . . +VEA H5A C5A . . +VEA C4A C3A CHB . +VEA N2 C4A . . +VEA CHB C4A C1B . +VEA HHB CHB . . +VEA C1B CHB N4 . +VEA C2B C1B C3B . +VEA C5B C2B H5B . +VEA H5BB C5B . . +VEA H5BA C5B . . +VEA H5B C5B . . +VEA C3B C2B CAB . +VEA CAB C3B CBB . +VEA HAB CAB . . +VEA CBB CAB HBB . +VEA HBBA CBB . . +VEA HBB CBB . . +VEA N4 C1B C4B . +VEA FE N4 N1 . +VEA N1 FE C4D . +VEA C4D N1 C3D . +VEA C3D C4D CAD . +VEA CAD C3D CBD . +VEA HAD CAD . . +VEA HADA CAD . . +VEA CBD CAD CGD . +VEA HBD CBD . . +VEA HBDA CBD . . +VEA CGD CBD O2D . +VEA O1D CGD . . +VEA O2D CGD . . +VEA C4B N4 O . +VEA O C4B C1C . +VEA C1C O N3 . +VEA C2C C1C C3C . +VEA C5C C2C H5C . +VEA H5CB C5C . . +VEA H5CA C5C . . +VEA H5C C5C . . +VEA C3C C2C CAC . +VEA CAC C3C CBC . +VEA HAC CAC . . +VEA CBC CAC HBC . +VEA HBCA CBC . . +VEA HBC CBC . . +VEA N3 C1C C4C . +VEA C4C N3 CHD . +VEA CHD C4C C1D . +VEA HHD CHD . . +VEA C1D CHD C2D . +VEA C2D C1D C5D . +VEA C5D C2D H5D . +VEA H5DB C5D . . +VEA H5DA C5D . . +VEA H5D C5D . END +VEA C3D C2D . ADD +VEA C4D CHA . ADD +VEA N1 C1D . ADD +VEA C4C C3C . ADD +VEA FE N2 . ADD +VEA FE N3 . ADD +VEA N2 C1A . ADD +VEA C4B C3B . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VEA O2D O(CCO) +VEA CGD C(CCHH)(O)2 +VEA O1D O(CCO) +VEA CBD C(CC[5a]HH)(COO)(H)2 +VEA CAD C(C[5a]C[5a]2)(CCHH)(H)2 +VEA C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +VEA C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +VEA C5D C(C[5a]C[5a]2)(H)3 +VEA C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +VEA CHA C(C[5a]C[5a]N[5a])2(H) +VEA N1 N[5a](C[5a]C[5a]C)2{2|C<4>} +VEA C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +VEA CHD C(C[5a]C[5a]N[5a])2(H) +VEA C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<4>,1|O<2>} +VEA C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|O<2>} +VEA CAC C(C[5a]C[5a]2)(CHH)(H) +VEA CBC C(CC[5a]H)(H)2 +VEA C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(CH3){1|C<3>} +VEA C5C C(C[5a]C[5a]2)(H)3 +VEA N2 N[5a](C[5a]C[5a]C)2{2|C<4>} +VEA C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +VEA N3 N[5a](C[5a]C[5a]C)(C[5a]C[5a]O){1|C<3>,1|C<4>} +VEA C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(OC[5a]){2|C<3>} +VEA O O(C[5a]C[5a]N[5a])2 +VEA C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(OC[5a]){1|C<3>,1|C<4>} +VEA C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(CCH){1|C<3>} +VEA CAB C(C[5a]C[5a]2)(CHH)(H) +VEA CBB C(CC[5a]H)(H)2 +VEA C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|O<2>} +VEA C5B C(C[5a]C[5a]2)(H)3 +VEA N4 N[5a](C[5a]C[5a]C)(C[5a]C[5a]O){1|C<3>,1|C<4>} +VEA C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|O<2>} +VEA CHB C(C[5a]C[5a]N[5a])2(H) +VEA C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +VEA C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +VEA C5A C(C[5a]C[5a]2)(H)3 +VEA C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +VEA CAA C(C[5a]C[5a]2)(CCHH)(H)2 +VEA CBA C(CC[5a]HH)(COO)(H)2 +VEA CGA C(CCHH)(O)2 +VEA O1A O(CCO) +VEA O2A O(CCO) +VEA HBD H(CCCH) +VEA HBDA H(CCCH) +VEA HAD H(CC[5a]CH) +VEA HADA H(CC[5a]CH) +VEA H5D H(CC[5a]HH) +VEA H5DA H(CC[5a]HH) +VEA H5DB H(CC[5a]HH) +VEA HHA H(CC[5a]2) +VEA HHD H(CC[5a]2) +VEA HAC H(CC[5a]C) +VEA HBC H(CCH) +VEA HBCA H(CCH) +VEA H5C H(CC[5a]HH) +VEA H5CA H(CC[5a]HH) +VEA H5CB H(CC[5a]HH) +VEA HAB H(CC[5a]C) +VEA HBB H(CCH) +VEA HBBA H(CCH) +VEA H5B H(CC[5a]HH) +VEA H5BA H(CC[5a]HH) +VEA H5BB H(CC[5a]HH) +VEA HHB H(CC[5a]2) +VEA H5A H(CC[5a]HH) +VEA H5AA H(CC[5a]HH) +VEA H5AB H(CC[5a]HH) +VEA HAA H(CC[5a]CH) +VEA HAAA H(CC[5a]CH) +VEA HBA H(CCCH) +VEA HBAA H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VEA C5B C2B single 1.506 0.020 1.506 0.020 -VEA C5A C3A single 1.506 0.020 1.506 0.020 -VEA C2B C1B single 1.490 0.020 1.490 0.020 -VEA C3B C2B double 1.490 0.020 1.490 0.020 -VEA C1B CHB double 1.483 0.020 1.483 0.020 -VEA CHB C4A single 1.483 0.020 1.483 0.020 -VEA CAB C3B single 1.483 0.020 1.483 0.020 -VEA CBB CAB double 1.320 0.020 1.320 0.020 -VEA C4A C3A single 1.490 0.020 1.490 0.020 -VEA C3A C2A double 1.490 0.020 1.490 0.020 -VEA N4 C1B single 1.455 0.020 1.455 0.020 -VEA C4B C3B single 1.490 0.020 1.490 0.020 -VEA N2 C4A double 1.455 0.020 1.455 0.020 -VEA CGA O2A deloc 1.250 0.020 1.250 0.020 -VEA C2A CAA single 1.510 0.020 1.510 0.020 -VEA C1A C2A single 1.490 0.020 1.490 0.020 -VEA CAA CBA single 1.524 0.020 1.524 0.020 -VEA C4B N4 single 1.455 0.020 1.455 0.020 -VEA FE N4 single 1.945 0.020 1.945 0.020 -VEA O C4B double 1.370 0.020 1.370 0.020 -VEA CBA CGA single 1.510 0.020 1.510 0.020 -VEA O1A CGA deloc 1.250 0.020 1.250 0.020 -VEA N2 C1A single 1.455 0.020 1.455 0.020 -VEA FE N2 single 1.945 0.020 1.945 0.020 -VEA CHA C1A double 1.483 0.020 1.483 0.020 -VEA C1C O single 1.370 0.020 1.370 0.020 -VEA FE N3 single 1.945 0.020 1.945 0.020 -VEA N1 FE single 1.945 0.020 1.945 0.020 -VEA C4D CHA single 1.483 0.020 1.483 0.020 -VEA N3 C1C double 1.455 0.020 1.455 0.020 -VEA C2C C1C single 1.490 0.020 1.490 0.020 -VEA C4C N3 single 1.455 0.020 1.455 0.020 -VEA C4D N1 single 1.455 0.020 1.455 0.020 -VEA N1 C1D single 1.455 0.020 1.455 0.020 -VEA C3D C4D double 1.490 0.020 1.490 0.020 -VEA C5C C2C single 1.506 0.020 1.506 0.020 -VEA C3C C2C double 1.490 0.020 1.490 0.020 -VEA C4C C3C single 1.490 0.020 1.490 0.020 -VEA CHD C4C double 1.483 0.020 1.483 0.020 -VEA C1D CHD single 1.483 0.020 1.483 0.020 -VEA C2D C1D double 1.490 0.020 1.490 0.020 -VEA CAC C3C single 1.483 0.020 1.483 0.020 -VEA CAD C3D single 1.510 0.020 1.510 0.020 -VEA C3D C2D single 1.490 0.020 1.490 0.020 -VEA CBD CAD single 1.524 0.020 1.524 0.020 -VEA C5D C2D single 1.506 0.020 1.506 0.020 -VEA O2D CGD deloc 1.250 0.020 1.250 0.020 -VEA CGD CBD single 1.510 0.020 1.510 0.020 -VEA CBC CAC double 1.320 0.020 1.320 0.020 -VEA O1D CGD deloc 1.250 0.020 1.250 0.020 -VEA HBD CBD single 1.089 0.010 0.989 0.005 -VEA HBDA CBD single 1.089 0.010 0.989 0.005 -VEA HAD CAD single 1.089 0.010 0.989 0.005 -VEA HADA CAD single 1.089 0.010 0.989 0.005 -VEA H5D C5D single 1.089 0.010 0.989 0.005 -VEA H5DA C5D single 1.089 0.010 0.989 0.005 -VEA H5DB C5D single 1.089 0.010 0.989 0.005 -VEA HHA CHA single 1.082 0.013 0.975 0.010 -VEA HHD CHD single 1.082 0.013 0.975 0.010 -VEA HAC CAC single 1.082 0.013 0.975 0.010 -VEA HBC CBC single 1.082 0.013 0.975 0.010 -VEA HBCA CBC single 1.082 0.013 0.975 0.010 -VEA H5C C5C single 1.089 0.010 0.989 0.005 -VEA H5CA C5C single 1.089 0.010 0.989 0.005 -VEA H5CB C5C single 1.089 0.010 0.989 0.005 -VEA HAB CAB single 1.082 0.013 0.975 0.010 -VEA HBB CBB single 1.082 0.013 0.975 0.010 -VEA HBBA CBB single 1.082 0.013 0.975 0.010 -VEA H5B C5B single 1.089 0.010 0.989 0.005 -VEA H5BA C5B single 1.089 0.010 0.989 0.005 -VEA H5BB C5B single 1.089 0.010 0.989 0.005 -VEA HHB CHB single 1.082 0.013 0.975 0.010 -VEA H5A C5A single 1.089 0.010 0.989 0.005 -VEA H5AA C5A single 1.089 0.010 0.989 0.005 -VEA H5AB C5A single 1.089 0.010 0.989 0.005 -VEA HAA CAA single 1.089 0.010 0.989 0.005 -VEA HAAA CAA single 1.089 0.010 0.989 0.005 -VEA HBA CBA single 1.089 0.010 0.989 0.005 -VEA HBAA CBA single 1.089 0.010 0.989 0.005 +VEA N4 FE SINGLE n 1.97 0.04 1.97 0.04 +VEA N2 FE SINGLE n 1.97 0.04 1.97 0.04 +VEA FE N3 SINGLE n 1.97 0.04 1.97 0.04 +VEA FE N1 SINGLE n 1.97 0.04 1.97 0.04 +VEA C2B C5B SINGLE n 1.500 0.0100 1.500 0.0100 +VEA C3A C5A SINGLE n 1.501 0.0106 1.501 0.0106 +VEA C2B C1B SINGLE y 1.379 0.0175 1.379 0.0175 +VEA C3B C2B DOUBLE y 1.413 0.0200 1.413 0.0200 +VEA C1B CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +VEA CHB C4A SINGLE n 1.393 0.0200 1.393 0.0200 +VEA C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +VEA CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +VEA C4A C3A SINGLE y 1.361 0.0165 1.361 0.0165 +VEA C3A C2A DOUBLE y 1.361 0.0149 1.361 0.0149 +VEA N4 C1B SINGLE y 1.350 0.0200 1.350 0.0200 +VEA C4B C3B SINGLE y 1.392 0.0200 1.392 0.0200 +VEA N2 C4A DOUBLE y 1.350 0.0200 1.350 0.0200 +VEA CGA O2A DOUBLE n 1.249 0.0161 1.249 0.0161 +VEA C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +VEA C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +VEA CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +VEA C4B N4 SINGLE y 1.331 0.0200 1.331 0.0200 +VEA O C4B DOUBLE n 1.350 0.0100 1.350 0.0100 +VEA CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +VEA CGA O1A SINGLE n 1.249 0.0161 1.249 0.0161 +VEA N2 C1A SINGLE y 1.350 0.0200 1.350 0.0200 +VEA CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +VEA C1C O SINGLE n 1.350 0.0103 1.350 0.0103 +VEA C4D CHA SINGLE n 1.393 0.0200 1.393 0.0200 +VEA N3 C1C DOUBLE y 1.331 0.0200 1.331 0.0200 +VEA C2C C1C SINGLE y 1.378 0.0200 1.378 0.0200 +VEA C4C N3 SINGLE y 1.388 0.0142 1.388 0.0142 +VEA C4D N1 SINGLE y 1.350 0.0200 1.350 0.0200 +VEA N1 C1D SINGLE y 1.350 0.0200 1.350 0.0200 +VEA C3D C4D DOUBLE y 1.374 0.0147 1.374 0.0147 +VEA C2C C5C SINGLE n 1.499 0.0100 1.499 0.0100 +VEA C3C C2C DOUBLE y 1.401 0.0200 1.401 0.0200 +VEA C4C C3C SINGLE y 1.388 0.0111 1.388 0.0111 +VEA CHD C4C DOUBLE n 1.407 0.0200 1.407 0.0200 +VEA C1D CHD SINGLE n 1.393 0.0200 1.393 0.0200 +VEA C2D C1D DOUBLE y 1.361 0.0165 1.361 0.0165 +VEA C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +VEA CAD C3D SINGLE n 1.502 0.0100 1.502 0.0100 +VEA C3D C2D SINGLE y 1.361 0.0149 1.361 0.0149 +VEA CBD CAD SINGLE n 1.526 0.0100 1.526 0.0100 +VEA C2D C5D SINGLE n 1.501 0.0106 1.501 0.0106 +VEA O2D CGD DOUBLE n 1.249 0.0161 1.249 0.0161 +VEA CGD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +VEA CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +VEA CGD O1D SINGLE n 1.249 0.0161 1.249 0.0161 +VEA CBD HBD SINGLE n 1.092 0.0100 0.985 0.0125 +VEA CBD HBDA SINGLE n 1.092 0.0100 0.985 0.0125 +VEA CAD HAD SINGLE n 1.092 0.0100 0.983 0.0149 +VEA CAD HADA SINGLE n 1.092 0.0100 0.983 0.0149 +VEA C5D H5D SINGLE n 1.092 0.0100 0.971 0.0135 +VEA C5D H5DA SINGLE n 1.092 0.0100 0.971 0.0135 +VEA C5D H5DB SINGLE n 1.092 0.0100 0.971 0.0135 +VEA CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +VEA CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +VEA CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +VEA CBC HBC SINGLE n 1.085 0.0150 0.943 0.0100 +VEA CBC HBCA SINGLE n 1.085 0.0150 0.943 0.0100 +VEA C5C H5C SINGLE n 1.092 0.0100 0.971 0.0135 +VEA C5C H5CA SINGLE n 1.092 0.0100 0.971 0.0135 +VEA C5C H5CB SINGLE n 1.092 0.0100 0.971 0.0135 +VEA CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +VEA CBB HBB SINGLE n 1.085 0.0150 0.943 0.0100 +VEA CBB HBBA SINGLE n 1.085 0.0150 0.943 0.0100 +VEA C5B H5B SINGLE n 1.092 0.0100 0.971 0.0135 +VEA C5B H5BA SINGLE n 1.092 0.0100 0.971 0.0135 +VEA C5B H5BB SINGLE n 1.092 0.0100 0.971 0.0135 +VEA CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +VEA C5A H5A SINGLE n 1.092 0.0100 0.971 0.0135 +VEA C5A H5AA SINGLE n 1.092 0.0100 0.971 0.0135 +VEA C5A H5AB SINGLE n 1.092 0.0100 0.971 0.0135 +VEA CAA HAA SINGLE n 1.092 0.0100 0.983 0.0149 +VEA CAA HAAA SINGLE n 1.092 0.0100 0.983 0.0149 +VEA CBA HBA SINGLE n 1.092 0.0100 0.985 0.0125 +VEA CBA HBAA SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -275,148 +353,148 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VEA O2A CGA O1A 123.000 3.000 -VEA O2A CGA CBA 118.500 3.000 -VEA O1A CGA CBA 118.500 3.000 -VEA CGA CBA HBA 109.470 3.000 -VEA CGA CBA HBAA 109.470 3.000 -VEA CGA CBA CAA 109.470 3.000 -VEA HBA CBA HBAA 107.900 3.000 -VEA HBA CBA CAA 109.470 3.000 -VEA HBAA CBA CAA 109.470 3.000 -VEA CBA CAA HAA 109.470 3.000 -VEA CBA CAA HAAA 109.470 3.000 -VEA CBA CAA C2A 109.470 3.000 -VEA HAA CAA HAAA 107.900 3.000 -VEA HAA CAA C2A 109.470 3.000 -VEA HAAA CAA C2A 109.470 3.000 -VEA CAA C2A C1A 126.000 3.000 -VEA CAA C2A C3A 126.000 3.000 -VEA C1A C2A C3A 108.000 3.000 -VEA C2A C1A CHA 117.000 3.000 -VEA C2A C1A N2 108.000 3.000 -VEA CHA C1A N2 108.000 3.000 -VEA C1A CHA HHA 120.000 3.000 -VEA C1A CHA C4D 120.000 3.000 -VEA HHA CHA C4D 120.000 3.000 -VEA C2A C3A C5A 126.000 3.000 -VEA C2A C3A C4A 108.000 3.000 -VEA C5A C3A C4A 126.000 3.000 -VEA C3A C5A H5AB 109.470 3.000 -VEA C3A C5A H5AA 109.470 3.000 -VEA C3A C5A H5A 109.470 3.000 -VEA H5AB C5A H5AA 109.470 3.000 -VEA H5AB C5A H5A 109.470 3.000 -VEA H5AA C5A H5A 109.470 3.000 -VEA C3A C4A N2 108.000 3.000 -VEA C3A C4A CHB 117.000 3.000 -VEA N2 C4A CHB 108.000 3.000 -VEA C4A N2 FE 109.500 3.000 -VEA C4A N2 C1A 109.500 3.000 -VEA FE N2 C1A 109.500 3.000 -VEA C4A CHB HHB 120.000 3.000 -VEA C4A CHB C1B 120.000 3.000 -VEA HHB CHB C1B 120.000 3.000 -VEA CHB C1B C2B 117.000 3.000 -VEA CHB C1B N4 108.000 3.000 -VEA C2B C1B N4 108.000 3.000 -VEA C1B C2B C5B 126.000 3.000 -VEA C1B C2B C3B 108.000 3.000 -VEA C5B C2B C3B 126.000 3.000 -VEA C2B C5B H5BB 109.470 3.000 -VEA C2B C5B H5BA 109.470 3.000 -VEA C2B C5B H5B 109.470 3.000 -VEA H5BB C5B H5BA 109.470 3.000 -VEA H5BB C5B H5B 109.470 3.000 -VEA H5BA C5B H5B 109.470 3.000 -VEA C2B C3B CAB 117.000 3.000 -VEA C2B C3B C4B 108.000 3.000 -VEA CAB C3B C4B 117.000 3.000 -VEA C3B CAB HAB 120.000 3.000 -VEA C3B CAB CBB 120.000 3.000 -VEA HAB CAB CBB 120.000 3.000 -VEA CAB CBB HBBA 120.000 3.000 -VEA CAB CBB HBB 120.000 3.000 -VEA HBBA CBB HBB 120.000 3.000 -VEA C1B N4 FE 109.500 3.000 -VEA C1B N4 C4B 109.500 3.000 -VEA FE N4 C4B 109.500 3.000 -VEA N4 FE N1 90.000 3.000 -VEA N4 FE N2 90.000 3.000 -VEA N4 FE N3 90.000 3.000 -VEA N2 FE N3 90.000 3.000 -VEA N1 FE N2 90.000 3.000 -VEA N1 FE N3 90.000 3.000 -VEA FE N1 C4D 109.500 3.000 -VEA FE N1 C1D 109.500 3.000 -VEA C4D N1 C1D 109.500 3.000 -VEA N1 C4D C3D 108.000 3.000 -VEA N1 C4D CHA 108.000 3.000 -VEA C3D C4D CHA 117.000 3.000 -VEA C4D C3D CAD 126.000 3.000 -VEA C4D C3D C2D 108.000 3.000 -VEA CAD C3D C2D 126.000 3.000 -VEA C3D CAD HAD 109.470 3.000 -VEA C3D CAD HADA 109.470 3.000 -VEA C3D CAD CBD 109.470 3.000 -VEA HAD CAD HADA 107.900 3.000 -VEA HAD CAD CBD 109.470 3.000 -VEA HADA CAD CBD 109.470 3.000 -VEA CAD CBD HBD 109.470 3.000 -VEA CAD CBD HBDA 109.470 3.000 -VEA CAD CBD CGD 109.470 3.000 -VEA HBD CBD HBDA 107.900 3.000 -VEA HBD CBD CGD 109.470 3.000 -VEA HBDA CBD CGD 109.470 3.000 -VEA CBD CGD O1D 118.500 3.000 -VEA CBD CGD O2D 118.500 3.000 -VEA O1D CGD O2D 123.000 3.000 -VEA N4 C4B O 108.000 3.000 -VEA N4 C4B C3B 108.000 3.000 -VEA O C4B C3B 108.000 3.000 -VEA C4B O C1C 108.000 3.000 -VEA O C1C C2C 108.000 3.000 -VEA O C1C N3 108.000 3.000 -VEA C2C C1C N3 108.000 3.000 -VEA C1C C2C C5C 126.000 3.000 -VEA C1C C2C C3C 108.000 3.000 -VEA C5C C2C C3C 126.000 3.000 -VEA C2C C5C H5CB 109.470 3.000 -VEA C2C C5C H5CA 109.470 3.000 -VEA C2C C5C H5C 109.470 3.000 -VEA H5CB C5C H5CA 109.470 3.000 -VEA H5CB C5C H5C 109.470 3.000 -VEA H5CA C5C H5C 109.470 3.000 -VEA C2C C3C CAC 117.000 3.000 -VEA C2C C3C C4C 108.000 3.000 -VEA CAC C3C C4C 117.000 3.000 -VEA C3C CAC HAC 120.000 3.000 -VEA C3C CAC CBC 120.000 3.000 -VEA HAC CAC CBC 120.000 3.000 -VEA CAC CBC HBCA 120.000 3.000 -VEA CAC CBC HBC 120.000 3.000 -VEA HBCA CBC HBC 120.000 3.000 -VEA C1C N3 C4C 109.500 3.000 -VEA C1C N3 FE 109.500 3.000 -VEA C4C N3 FE 109.500 3.000 -VEA N3 C4C CHD 108.000 3.000 -VEA N3 C4C C3C 108.000 3.000 -VEA CHD C4C C3C 117.000 3.000 -VEA C4C CHD HHD 120.000 3.000 -VEA C4C CHD C1D 120.000 3.000 -VEA HHD CHD C1D 120.000 3.000 -VEA CHD C1D C2D 117.000 3.000 -VEA CHD C1D N1 108.000 3.000 -VEA C2D C1D N1 108.000 3.000 -VEA C1D C2D C5D 126.000 3.000 -VEA C1D C2D C3D 108.000 3.000 -VEA C5D C2D C3D 126.000 3.000 -VEA C2D C5D H5DB 109.470 3.000 -VEA C2D C5D H5DA 109.470 3.000 -VEA C2D C5D H5D 109.470 3.000 -VEA H5DB C5D H5DA 109.470 3.000 -VEA H5DB C5D H5D 109.470 3.000 -VEA H5DA C5D H5D 109.470 3.000 +VEA FE N4 C1B 127.2630 5.0 +VEA FE N4 C4B 127.2630 5.0 +VEA FE N2 C4A 127.3755 5.0 +VEA FE N2 C1A 127.3755 5.0 +VEA FE N3 C1C 127.1805 5.0 +VEA FE N3 C4C 127.1805 5.0 +VEA FE N1 C4D 127.3755 5.0 +VEA FE N1 C1D 127.3755 5.0 +VEA O2D CGD CBD 117.968 3.00 +VEA O2D CGD O1D 124.063 1.82 +VEA CBD CGD O1D 117.968 3.00 +VEA CAD CBD CGD 114.716 3.00 +VEA CAD CBD HBD 108.790 1.50 +VEA CAD CBD HBDA 108.790 1.50 +VEA CGD CBD HBD 108.586 1.50 +VEA CGD CBD HBDA 108.586 1.50 +VEA HBD CBD HBDA 107.505 1.50 +VEA C3D CAD CBD 113.932 3.00 +VEA C3D CAD HAD 109.001 1.50 +VEA C3D CAD HADA 109.001 1.50 +VEA CBD CAD HAD 108.631 1.50 +VEA CBD CAD HADA 108.631 1.50 +VEA HAD CAD HADA 107.419 2.31 +VEA C4D C3D CAD 125.377 3.00 +VEA C4D C3D C2D 108.632 3.00 +VEA CAD C3D C2D 125.990 1.50 +VEA C1D C2D C3D 108.632 3.00 +VEA C1D C2D C5D 126.624 1.50 +VEA C3D C2D C5D 124.744 3.00 +VEA C2D C5D H5D 109.572 1.50 +VEA C2D C5D H5DA 109.572 1.50 +VEA C2D C5D H5DB 109.572 1.50 +VEA H5D C5D H5DA 109.322 1.87 +VEA H5D C5D H5DB 109.322 1.87 +VEA H5DA C5D H5DB 109.322 1.87 +VEA CHA C4D N1 122.751 3.00 +VEA CHA C4D C3D 128.506 3.00 +VEA N1 C4D C3D 108.743 1.50 +VEA C1A CHA C4D 124.237 3.00 +VEA C1A CHA HHA 117.882 3.00 +VEA C4D CHA HHA 117.882 3.00 +VEA C4D N1 C1D 105.249 3.00 +VEA N1 C1D CHD 122.751 3.00 +VEA N1 C1D C2D 108.743 1.50 +VEA CHD C1D C2D 128.506 3.00 +VEA C4C CHD C1D 124.237 3.00 +VEA C4C CHD HHD 117.882 3.00 +VEA C1D CHD HHD 117.882 3.00 +VEA N3 C4C C3C 109.429 2.29 +VEA N3 C4C CHD 121.689 3.00 +VEA C3C C4C CHD 128.881 3.00 +VEA C2C C3C C4C 107.567 3.00 +VEA C2C C3C CAC 125.702 3.00 +VEA C4C C3C CAC 126.731 3.00 +VEA C3C CAC CBC 127.109 3.00 +VEA C3C CAC HAC 116.019 1.61 +VEA CBC CAC HAC 116.872 2.59 +VEA CAC CBC HBC 119.970 1.50 +VEA CAC CBC HBCA 119.970 1.50 +VEA HBC CBC HBCA 120.061 1.50 +VEA C1C C2C C5C 126.469 3.00 +VEA C1C C2C C3C 107.736 3.00 +VEA C5C C2C C3C 125.795 3.00 +VEA C2C C5C H5C 109.590 1.50 +VEA C2C C5C H5CA 109.590 1.50 +VEA C2C C5C H5CB 109.590 1.50 +VEA H5C C5C H5CA 109.322 1.87 +VEA H5C C5C H5CB 109.322 1.87 +VEA H5CA C5C H5CB 109.322 1.87 +VEA C4A N2 C1A 105.249 3.00 +VEA C2A C1A N2 108.743 1.50 +VEA C2A C1A CHA 128.506 3.00 +VEA N2 C1A CHA 122.751 3.00 +VEA C1C N3 C4C 105.639 2.48 +VEA O C1C N3 121.357 3.00 +VEA O C1C C2C 129.014 3.00 +VEA N3 C1C C2C 109.629 1.50 +VEA C4B O C1C 121.813 3.00 +VEA C3B C4B N4 109.137 2.98 +VEA C3B C4B O 129.260 3.00 +VEA N4 C4B O 121.603 3.00 +VEA C2B C3B CAB 126.724 3.00 +VEA C2B C3B C4B 107.973 3.00 +VEA CAB C3B C4B 125.303 3.00 +VEA C3B CAB CBB 127.109 3.00 +VEA C3B CAB HAB 116.019 1.61 +VEA CBB CAB HAB 116.872 2.59 +VEA CAB CBB HBB 119.970 1.50 +VEA CAB CBB HBBA 119.970 1.50 +VEA HBB CBB HBBA 120.061 1.50 +VEA C5B C2B C1B 126.793 1.50 +VEA C5B C2B C3B 125.051 3.00 +VEA C1B C2B C3B 108.156 3.00 +VEA C2B C5B H5B 109.572 1.50 +VEA C2B C5B H5BA 109.572 1.50 +VEA C2B C5B H5BB 109.572 1.50 +VEA H5B C5B H5BA 109.322 1.87 +VEA H5B C5B H5BB 109.322 1.87 +VEA H5BA C5B H5BB 109.322 1.87 +VEA C1B N4 C4B 105.474 2.48 +VEA C2B C1B CHB 128.247 3.00 +VEA C2B C1B N4 109.261 1.50 +VEA CHB C1B N4 122.492 3.00 +VEA C1B CHB C4A 124.237 3.00 +VEA C1B CHB HHB 117.882 3.00 +VEA C4A CHB HHB 117.882 3.00 +VEA CHB C4A C3A 128.506 3.00 +VEA CHB C4A N2 122.751 3.00 +VEA C3A C4A N2 108.743 1.50 +VEA C5A C3A C4A 126.624 1.50 +VEA C5A C3A C2A 124.744 3.00 +VEA C4A C3A C2A 108.632 3.00 +VEA C3A C5A H5A 109.572 1.50 +VEA C3A C5A H5AA 109.572 1.50 +VEA C3A C5A H5AB 109.572 1.50 +VEA H5A C5A H5AA 109.322 1.87 +VEA H5A C5A H5AB 109.322 1.87 +VEA H5AA C5A H5AB 109.322 1.87 +VEA C3A C2A CAA 125.990 1.50 +VEA C3A C2A C1A 108.632 3.00 +VEA CAA C2A C1A 125.377 3.00 +VEA C2A CAA CBA 113.932 3.00 +VEA C2A CAA HAA 109.001 1.50 +VEA C2A CAA HAAA 109.001 1.50 +VEA CBA CAA HAA 108.631 1.50 +VEA CBA CAA HAAA 108.631 1.50 +VEA HAA CAA HAAA 107.419 2.31 +VEA CAA CBA CGA 114.716 3.00 +VEA CAA CBA HBA 108.790 1.50 +VEA CAA CBA HBAA 108.790 1.50 +VEA CGA CBA HBA 108.586 1.50 +VEA CGA CBA HBAA 108.586 1.50 +VEA HBA CBA HBAA 107.505 1.50 +VEA O2A CGA CBA 117.968 3.00 +VEA O2A CGA O1A 124.063 1.82 +VEA CBA CGA O1A 117.968 3.00 +VEA N1 FE N3 90.11 6.02 +VEA N1 FE N2 90.11 6.02 +VEA N1 FE N4 180.0 9.29 +VEA N3 FE N2 180.0 9.29 +VEA N3 FE N4 90.11 6.02 +VEA N2 FE N4 90.11 6.02 loop_ _chem_comp_tor.comp_id @@ -428,144 +506,176 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -VEA var_1 O2A CGA CBA CAA -0.033 20.000 3 -VEA var_2 CGA CBA CAA C2A 180.000 20.000 3 -VEA var_3 CBA CAA C2A C3A 94.980 20.000 2 -VEA CONST_1 CAA C2A C1A CHA 0.000 0.000 0 -VEA var_4 C2A C1A CHA C4D -178.329 20.000 1 -VEA CONST_2 CAA C2A C3A C4A 180.000 0.000 0 -VEA var_5 C2A C3A C5A H5A -89.902 20.000 1 -VEA CONST_3 C2A C3A C4A CHB 180.000 0.000 0 -VEA CONST_4 C3A C4A N2 FE 0.000 0.000 0 -VEA CONST_5 C4A N2 C1A C2A -39.952 0.000 0 -VEA var_6 C3A C4A CHB C1B -176.710 20.000 1 -VEA var_7 C4A CHB C1B N4 -16.196 20.000 1 -VEA CONST_6 CHB C1B C2B C3B 180.000 0.000 0 -VEA var_8 C1B C2B C5B H5B 89.998 20.000 1 -VEA CONST_7 C1B C2B C3B CAB 180.000 0.000 0 -VEA var_9 C2B C3B CAB CBB -179.966 20.000 1 -VEA CONST_8 C3B CAB CBB HBB 179.981 0.000 0 -VEA CONST_9 CHB C1B N4 C4B -136.049 0.000 0 -VEA var_10 C1B N4 FE N1 95.734 20.000 1 -VEA var_11 N4 FE N2 C4A -9.397 20.000 1 -VEA var_12 N4 FE N3 C1C 8.524 20.000 1 -VEA var_13 N4 FE N1 C4D -99.855 20.000 1 -VEA var_14 FE N1 C1D CHD 15.515 20.000 1 -VEA CONST_10 FE N1 C4D C3D 0.000 0.000 0 -VEA var_15 N1 C4D CHA C1A 8.035 20.000 1 -VEA CONST_11 N1 C4D C3D CAD 180.000 0.000 0 -VEA CONST_12 C4D C3D C2D C1D 0.000 0.000 0 -VEA var_16 C4D C3D CAD CBD -90.295 20.000 2 -VEA var_17 C3D CAD CBD CGD 180.000 20.000 3 -VEA var_18 CAD CBD CGD O2D -0.033 20.000 3 -VEA CONST_13 C1B N4 C4B O 141.133 0.000 0 -VEA CONST_14 N4 C4B C3B C2B 0.000 0.000 0 -VEA var_19 N4 C4B O C1C 8.288 20.000 1 -VEA var_20 C4B O C1C N3 11.084 20.000 1 -VEA CONST_15 O C1C C2C C3C 180.000 0.000 0 -VEA var_21 C1C C2C C5C H5C 179.991 20.000 1 -VEA CONST_16 C1C C2C C3C CAC 180.000 0.000 0 -VEA var_22 C2C C3C CAC CBC -179.915 20.000 1 -VEA CONST_17 C3C CAC CBC HBC -179.961 0.000 0 -VEA CONST_18 O C1C N3 C4C 127.579 0.000 0 -VEA CONST_19 C1C N3 C4C CHD -133.324 0.000 0 -VEA CONST_20 N3 C4C C3C C2C 0.000 0.000 0 -VEA var_23 N3 C4C CHD C1D -15.415 20.000 1 -VEA var_24 C4C CHD C1D C2D -172.725 20.000 1 -VEA CONST_21 CHD C1D C2D C5D 0.000 0.000 0 -VEA var_25 C1D C2D C5D H5D -89.990 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -VEA chir_01 N1 C4D C1D FE positiv -VEA chir_02 N2 FE C1A C4A positiv -VEA chir_03 N3 C4C FE C1C positiv -VEA chir_04 N4 FE C4B C1B positiv +VEA const_0 CHD C1D N1 C4D 180.000 0.0 1 +VEA sp2_sp2_1 N1 C1D CHD C4C 0.000 5.0 2 +VEA sp2_sp2_2 N3 C4C CHD C1D 0.000 5.0 2 +VEA const_1 CAC C3C C4C CHD 0.000 0.0 1 +VEA const_2 CHD C4C N3 C1C 180.000 0.0 1 +VEA sp2_sp2_3 C2C C3C CAC CBC 180.000 5.0 2 +VEA const_3 C5C C2C C3C CAC 0.000 0.0 1 +VEA sp2_sp2_4 C3C CAC CBC HBC 180.000 5.0 2 +VEA sp2_sp3_1 C1C C2C C5C H5C 150.000 20.0 6 +VEA const_4 O C1C C2C C5C 0.000 0.0 1 +VEA const_5 CHA C1A N2 C4A 180.000 0.0 1 +VEA const_6 CHB C4A N2 C1A 180.000 0.0 1 +VEA sp2_sp3_2 O2D CGD CBD CAD 120.000 20.0 6 +VEA const_7 CHA C1A C2A CAA 0.000 0.0 1 +VEA const_8 O C1C N3 C4C 180.000 0.0 1 +VEA sp2_sp2_5 N3 C1C O C4B 180.000 5.0 2 +VEA sp2_sp2_6 C3B C4B O C1C 180.000 5.0 2 +VEA const_9 CAB C3B C4B O 0.000 0.0 1 +VEA const_10 O C4B N4 C1B 180.000 0.0 1 +VEA sp2_sp2_7 C2B C3B CAB CBB 180.000 5.0 2 +VEA const_11 C5B C2B C3B CAB 0.000 0.0 1 +VEA sp2_sp2_8 C3B CAB CBB HBB 180.000 5.0 2 +VEA sp2_sp3_3 C1B C2B C5B H5B 150.000 20.0 6 +VEA const_12 CHB C1B C2B C5B 0.000 0.0 1 +VEA const_13 CHB C1B N4 C4B 180.000 0.0 1 +VEA sp2_sp2_9 C2B C1B CHB C4A 180.000 5.0 2 +VEA sp2_sp2_10 C3A C4A CHB C1B 180.000 5.0 2 +VEA const_14 C5A C3A C4A CHB 0.000 0.0 1 +VEA sp2_sp3_4 C4A C3A C5A H5A 150.000 20.0 6 +VEA const_15 CAA C2A C3A C5A 0.000 0.0 1 +VEA sp2_sp3_5 C3A C2A CAA CBA -90.000 20.0 6 +VEA sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +VEA sp2_sp3_6 O2A CGA CBA CAA 120.000 20.0 6 +VEA sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +VEA sp2_sp3_7 C4D C3D CAD CBD -90.000 20.0 6 +VEA const_16 C5D C2D C3D CAD 0.000 0.0 1 +VEA const_17 CAD C3D C4D CHA 0.000 0.0 1 +VEA const_18 CHD C1D C2D C5D 0.000 0.0 1 +VEA sp2_sp3_8 C1D C2D C5D H5D 150.000 20.0 6 +VEA const_19 CHA C4D N1 C1D 180.000 0.0 1 +VEA sp2_sp2_11 N1 C4D CHA C1A 0.000 5.0 2 +VEA sp2_sp2_12 C2A C1A CHA C4D 180.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -VEA plan-1 CGD 0.020 -VEA plan-1 O2D 0.020 -VEA plan-1 O1D 0.020 -VEA plan-1 CBD 0.020 -VEA plan-2 C3D 0.020 -VEA plan-2 CAD 0.020 -VEA plan-2 C2D 0.020 -VEA plan-2 C4D 0.020 -VEA plan-2 N1 0.020 -VEA plan-2 C1D 0.020 -VEA plan-2 C5D 0.020 -VEA plan-2 CHA 0.020 -VEA plan-2 CHD 0.020 -VEA plan-2 HHA 0.020 -VEA plan-2 HHD 0.020 -VEA plan-3 CHA 0.020 -VEA plan-3 C4D 0.020 -VEA plan-3 C1A 0.020 -VEA plan-3 HHA 0.020 -VEA plan-4 CHD 0.020 -VEA plan-4 C1D 0.020 -VEA plan-4 C4C 0.020 -VEA plan-4 HHD 0.020 -VEA plan-5 C4C 0.020 -VEA plan-5 CHD 0.020 -VEA plan-5 C3C 0.020 -VEA plan-5 N3 0.020 -VEA plan-5 C2C 0.020 -VEA plan-5 C1C 0.020 -VEA plan-5 CAC 0.020 -VEA plan-5 C5C 0.020 -VEA plan-5 O 0.020 -VEA plan-5 HHD 0.020 -VEA plan-5 HAC 0.020 -VEA plan-6 CAC 0.020 -VEA plan-6 C3C 0.020 -VEA plan-6 CBC 0.020 -VEA plan-6 HAC 0.020 -VEA plan-6 HBC 0.020 -VEA plan-6 HBCA 0.020 -VEA plan-7 C1A 0.020 -VEA plan-7 CHA 0.020 -VEA plan-7 N2 0.020 -VEA plan-7 C2A 0.020 -VEA plan-7 C4A 0.020 -VEA plan-7 C3A 0.020 -VEA plan-7 CHB 0.020 -VEA plan-7 C5A 0.020 -VEA plan-7 CAA 0.020 -VEA plan-7 HHA 0.020 -VEA plan-7 HHB 0.020 -VEA plan-8 C4B 0.020 -VEA plan-8 O 0.020 -VEA plan-8 C3B 0.020 -VEA plan-8 N4 0.020 -VEA plan-8 C2B 0.020 -VEA plan-8 C1B 0.020 -VEA plan-8 CAB 0.020 -VEA plan-8 C5B 0.020 -VEA plan-8 CHB 0.020 -VEA plan-8 HAB 0.020 -VEA plan-8 HHB 0.020 -VEA plan-9 CAB 0.020 -VEA plan-9 C3B 0.020 -VEA plan-9 CBB 0.020 -VEA plan-9 HAB 0.020 -VEA plan-9 HBB 0.020 -VEA plan-9 HBBA 0.020 -VEA plan-10 CHB 0.020 -VEA plan-10 C1B 0.020 -VEA plan-10 C4A 0.020 -VEA plan-10 HHB 0.020 -VEA plan-11 CGA 0.020 -VEA plan-11 CBA 0.020 -VEA plan-11 O1A 0.020 -VEA plan-11 O2A 0.020 +VEA plan-14 FE 0.060 +VEA plan-14 N4 0.060 +VEA plan-14 C1B 0.060 +VEA plan-14 C4B 0.060 +VEA plan-15 FE 0.060 +VEA plan-15 N2 0.060 +VEA plan-15 C4A 0.060 +VEA plan-15 C1A 0.060 +VEA plan-16 FE 0.060 +VEA plan-16 N3 0.060 +VEA plan-16 C1C 0.060 +VEA plan-16 C4C 0.060 +VEA plan-17 FE 0.060 +VEA plan-17 N1 0.060 +VEA plan-17 C4D 0.060 +VEA plan-17 C1D 0.060 +VEA plan-1 C1D 0.020 +VEA plan-1 C2D 0.020 +VEA plan-1 C3D 0.020 +VEA plan-1 C4D 0.020 +VEA plan-1 C5D 0.020 +VEA plan-1 CAD 0.020 +VEA plan-1 CHA 0.020 +VEA plan-1 CHD 0.020 +VEA plan-1 N1 0.020 +VEA plan-2 C1C 0.020 +VEA plan-2 C2C 0.020 +VEA plan-2 C3C 0.020 +VEA plan-2 C4C 0.020 +VEA plan-2 C5C 0.020 +VEA plan-2 CAC 0.020 +VEA plan-2 CHD 0.020 +VEA plan-2 N3 0.020 +VEA plan-2 O 0.020 +VEA plan-3 C1A 0.020 +VEA plan-3 C2A 0.020 +VEA plan-3 C3A 0.020 +VEA plan-3 C4A 0.020 +VEA plan-3 C5A 0.020 +VEA plan-3 CAA 0.020 +VEA plan-3 CHA 0.020 +VEA plan-3 CHB 0.020 +VEA plan-3 N2 0.020 +VEA plan-4 C1B 0.020 +VEA plan-4 C2B 0.020 +VEA plan-4 C3B 0.020 +VEA plan-4 C4B 0.020 +VEA plan-4 C5B 0.020 +VEA plan-4 CAB 0.020 +VEA plan-4 CHB 0.020 +VEA plan-4 N4 0.020 +VEA plan-4 O 0.020 +VEA plan-5 CBD 0.020 +VEA plan-5 CGD 0.020 +VEA plan-5 O1D 0.020 +VEA plan-5 O2D 0.020 +VEA plan-6 C1A 0.020 +VEA plan-6 C4D 0.020 +VEA plan-6 CHA 0.020 +VEA plan-6 HHA 0.020 +VEA plan-7 C1D 0.020 +VEA plan-7 C4C 0.020 +VEA plan-7 CHD 0.020 +VEA plan-7 HHD 0.020 +VEA plan-8 C3C 0.020 +VEA plan-8 CAC 0.020 +VEA plan-8 CBC 0.020 +VEA plan-8 HAC 0.020 +VEA plan-9 CAC 0.020 +VEA plan-9 CBC 0.020 +VEA plan-9 HBC 0.020 +VEA plan-9 HBCA 0.020 +VEA plan-10 C3B 0.020 +VEA plan-10 CAB 0.020 +VEA plan-10 CBB 0.020 +VEA plan-10 HAB 0.020 +VEA plan-11 CAB 0.020 +VEA plan-11 CBB 0.020 +VEA plan-11 HBB 0.020 +VEA plan-11 HBBA 0.020 +VEA plan-12 C1B 0.020 +VEA plan-12 C4A 0.020 +VEA plan-12 CHB 0.020 +VEA plan-12 HHB 0.020 +VEA plan-13 CBA 0.020 +VEA plan-13 CGA 0.020 +VEA plan-13 O1A 0.020 +VEA plan-13 O2A 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VEA ring-1 C3D YES +VEA ring-1 C2D YES +VEA ring-1 C4D YES +VEA ring-1 N1 YES +VEA ring-1 C1D YES +VEA ring-2 C4C YES +VEA ring-2 C3C YES +VEA ring-2 C2C YES +VEA ring-2 N3 YES +VEA ring-2 C1C YES +VEA ring-3 N2 YES +VEA ring-3 C1A YES +VEA ring-3 C4A YES +VEA ring-3 C3A YES +VEA ring-3 C2A YES +VEA ring-4 C4B YES +VEA ring-4 C3B YES +VEA ring-4 C2B YES +VEA ring-4 N4 YES +VEA ring-4 C1B YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VEA acedrg 311 'dictionary generator' +VEA 'acedrg_database' 12 'data source' +VEA rdkit 2019.09.1 'Chemoinformatics tool' +VEA servalcat 0.4.93 'optimization tool' +VEA metalCoord 0.1.63 'metal coordination analysis' diff --git a/v/VER.cif b/v/VER.cif new file mode 100644 index 000000000..ba8e05ef4 --- /dev/null +++ b/v/VER.cif @@ -0,0 +1,548 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +VER VER IRON-OCTAETHYLPORPHYRIN NON-POLYMER 63 37 . + +data_comp_VER +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +VER FE FE FE FE 1.00 -0.429 -0.259 -0.239 +VER NA NA N NRD5 0 -0.254 -2.257 -0.545 +VER NB NB N NRD5 -1 -2.491 -0.484 -0.443 +VER NC NC N NRD5 0 -0.699 1.654 0.402 +VER ND ND N NRD5 0 1.578 -0.121 0.307 +VER C1A C1A C CR5 0 0.910 -2.959 -0.495 +VER CHA CHA C C1 0 2.180 -2.435 -0.122 +VER C4D C4D C CR5 0 2.499 -1.126 0.253 +VER C1B C1B C CR5 0 -3.178 -1.586 -0.865 +VER CHB CHB C C1 0 -2.553 -2.813 -1.122 +VER C4A C4A C CR5 0 -1.208 -3.146 -0.955 +VER C1C C1C C CR5 0 -1.874 2.289 0.432 +VER O O O O 0 -3.062 1.737 0.115 +VER C4B C4B C CR5 0 -3.396 0.494 -0.290 +VER C1D C1D C CR5 0 2.251 1.001 0.695 +VER CHD CHD C C1 0 1.618 2.241 0.868 +VER C4C C4C C CR5 0 0.255 2.590 0.797 +VER C3A C3A C CR5 0 -0.628 -4.387 -1.152 +VER CMA CMA C CR15 0 0.698 -4.271 -0.869 +VER C2B C2B C CR5 0 -4.533 -1.292 -0.973 +VER CMB CMB C CH3 0 -5.635 -2.220 -1.405 +VER C3B C3B C CR5 0 -4.688 0.065 -0.607 +VER CAB CAB C C1 0 -5.939 0.856 -0.563 +VER CBB CBB C C2 0 -6.161 2.104 -0.225 +VER C2C C2C C CR5 0 -1.715 3.593 0.830 +VER CMC CMC C CH3 0 -2.863 4.554 0.957 +VER C3C C3C C CR5 0 -0.347 3.822 1.058 +VER CAC CAC C C1 0 0.190 5.127 1.525 +VER CBC CBC C C2 0 1.353 5.500 2.007 +VER C2D C2D C CR5 0 3.575 0.689 0.899 +VER CMD CMD C CH3 0 4.682 1.617 1.334 +VER C3D C3D C CR5 0 3.736 -0.636 0.619 +VER CAD CAD C CH2 0 5.023 -1.418 0.687 +VER CBD CBD C CH2 0 5.803 -1.454 -0.624 +VER CGD CGD C C 0 7.221 -2.004 -0.504 +VER O1D O1D O OC -1 7.377 -3.241 -0.575 +VER O2D O2D O O 0 8.154 -1.189 -0.342 +VER C1 C1 C CH3 0 -1.267 -5.674 -1.599 +VER HHA HHA H H 0 2.879 -3.074 -0.143 +VER HHB HHB H H 0 -3.107 -3.501 -1.462 +VER HHD HHD H H 0 2.193 2.978 1.004 +VER HMA HMA H H 0 1.343 -4.970 -0.921 +VER HMB1 HMB1 H H 0 -6.472 -1.954 -0.993 +VER HMB2 HMB2 H H 0 -5.428 -3.129 -1.134 +VER HMB3 HMB3 H H 0 -5.728 -2.187 -2.371 +VER HAB HAB H H 0 -6.723 0.397 -0.824 +VER HBB1 HBB1 H H 0 -7.038 2.449 -0.258 +VER HBB2 HBB2 H H 0 -5.449 2.656 0.051 +VER HMC1 HMC1 H H 0 -2.714 5.147 1.711 +VER HMC2 HMC2 H H 0 -3.689 4.065 1.099 +VER HMC3 HMC3 H H 0 -2.937 5.081 0.145 +VER HAC HAC H H 0 -0.404 5.857 1.451 +VER HBC1 HBC1 H H 0 1.506 6.409 2.208 +VER HBC2 HBC2 H H 0 2.023 4.862 2.183 +VER HMD1 HMD1 H H 0 5.182 1.213 2.062 +VER HMD2 HMD2 H H 0 4.317 2.461 1.639 +VER HMD3 HMD3 H H 0 5.281 1.779 0.587 +VER HAD1 HAD1 H H 0 4.828 -2.342 0.959 +VER HAD2 HAD2 H H 0 5.603 -1.047 1.388 +VER HBD1 HBD1 H H 0 5.851 -0.540 -0.989 +VER HBD2 HBD2 H H 0 5.307 -2.005 -1.273 +VER H11 H11 H H 0 -0.588 -6.267 -1.958 +VER H12 H12 H H 0 -1.927 -5.488 -2.286 +VER H13 H13 H H 0 -1.701 -6.100 -0.842 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VER NA N[5a](C[5a]C[5a]C)2{1|C<4>,1|H<1>} +VER NB N[5a](C[5a]C[5a]C)(C[5a]C[5a]O){1|C<3>,1|C<4>} +VER NC N[5a](C[5a]C[5a]C)(C[5a]C[5a]O){1|C<3>,1|C<4>} +VER ND N[5a](C[5a]C[5a]C)2{2|C<4>} +VER C1A C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +VER CHA C(C[5a]C[5a]N[5a])2(H) +VER C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +VER C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|O<2>} +VER CHB C(C[5a]C[5a]N[5a])2(H) +VER C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +VER C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(OC[5a]){2|C<3>} +VER O O(C[5a]C[5a]N[5a])2 +VER C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(OC[5a]){1|C<3>,1|C<4>} +VER C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +VER CHD C(C[5a]C[5a]N[5a])2(H) +VER C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<4>,1|O<2>} +VER C3A C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|C<3>} +VER CMA C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>} +VER C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|O<2>} +VER CMB C(C[5a]C[5a]2)(H)3 +VER C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(CCH){1|C<3>} +VER CAB C(C[5a]C[5a]2)(CHH)(H) +VER CBB C(CC[5a]H)(H)2 +VER C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(CH3){1|C<3>} +VER CMC C(C[5a]C[5a]2)(H)3 +VER C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|O<2>} +VER CAC C(C[5a]C[5a]2)(CHH)(H) +VER CBC C(CC[5a]H)(H)2 +VER C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +VER CMD C(C[5a]C[5a]2)(H)3 +VER C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +VER CAD C(C[5a]C[5a]2)(CCHH)(H)2 +VER CBD C(CC[5a]HH)(COO)(H)2 +VER CGD C(CCHH)(O)2 +VER O1D O(CCO) +VER O2D O(CCO) +VER C1 C(C[5a]C[5a]2)(H)3 +VER HHA H(CC[5a]2) +VER HHB H(CC[5a]2) +VER HHD H(CC[5a]2) +VER HMA H(C[5a]C[5a]2) +VER HMB1 H(CC[5a]HH) +VER HMB2 H(CC[5a]HH) +VER HMB3 H(CC[5a]HH) +VER HAB H(CC[5a]C) +VER HBB1 H(CCH) +VER HBB2 H(CCH) +VER HMC1 H(CC[5a]HH) +VER HMC2 H(CC[5a]HH) +VER HMC3 H(CC[5a]HH) +VER HAC H(CC[5a]C) +VER HBC1 H(CCH) +VER HBC2 H(CCH) +VER HMD1 H(CC[5a]HH) +VER HMD2 H(CC[5a]HH) +VER HMD3 H(CC[5a]HH) +VER HAD1 H(CC[5a]CH) +VER HAD2 H(CC[5a]CH) +VER HBD1 H(CCCH) +VER HBD2 H(CCCH) +VER H11 H(CC[5a]HH) +VER H12 H(CC[5a]HH) +VER H13 H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +VER FE NA SINGLE n 1.9 0.06 1.9 0.06 +VER FE NB SINGLE n 1.9 0.06 1.9 0.06 +VER FE NC SINGLE n 1.9 0.06 1.9 0.06 +VER FE ND SINGLE n 1.9 0.06 1.9 0.06 +VER NA C1A DOUBLE y 1.353 0.0200 1.353 0.0200 +VER NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +VER NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +VER NB C4B SINGLE y 1.331 0.0200 1.331 0.0200 +VER NC C1C DOUBLE y 1.331 0.0200 1.331 0.0200 +VER NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +VER ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +VER ND C1D DOUBLE y 1.350 0.0200 1.350 0.0200 +VER C1A CHA SINGLE n 1.434 0.0200 1.434 0.0200 +VER C1A CMA SINGLE y 1.389 0.0200 1.389 0.0200 +VER CHA C4D DOUBLE n 1.393 0.0200 1.393 0.0200 +VER C4D C3D SINGLE y 1.374 0.0147 1.374 0.0147 +VER C1B CHB SINGLE n 1.393 0.0200 1.393 0.0200 +VER C1B C2B DOUBLE y 1.379 0.0175 1.379 0.0175 +VER CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +VER C4A C3A SINGLE y 1.374 0.0200 1.374 0.0200 +VER C1C O SINGLE n 1.350 0.0103 1.350 0.0103 +VER C1C C2C SINGLE y 1.378 0.0200 1.378 0.0200 +VER O C4B SINGLE n 1.350 0.0100 1.350 0.0100 +VER C4B C3B DOUBLE y 1.392 0.0200 1.392 0.0200 +VER C1D CHD SINGLE n 1.393 0.0200 1.393 0.0200 +VER C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +VER CHD C4C DOUBLE n 1.407 0.0200 1.407 0.0200 +VER C4C C3C SINGLE y 1.388 0.0111 1.388 0.0111 +VER C3A CMA DOUBLE y 1.366 0.0100 1.366 0.0100 +VER C3A C1 SINGLE n 1.503 0.0100 1.503 0.0100 +VER C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +VER C2B C3B SINGLE y 1.413 0.0200 1.413 0.0200 +VER C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +VER CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +VER C2C CMC SINGLE n 1.499 0.0100 1.499 0.0100 +VER C2C C3C DOUBLE y 1.401 0.0200 1.401 0.0200 +VER C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +VER CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +VER C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +VER C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +VER C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +VER CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +VER CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +VER CGD O1D SINGLE n 1.249 0.0161 1.249 0.0161 +VER CGD O2D DOUBLE n 1.249 0.0161 1.249 0.0161 +VER CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +VER CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +VER CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +VER CMA HMA SINGLE n 1.085 0.0150 0.952 0.0200 +VER CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +VER CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +VER CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +VER CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +VER CBB HBB1 SINGLE n 1.085 0.0150 0.943 0.0100 +VER CBB HBB2 SINGLE n 1.085 0.0150 0.943 0.0100 +VER CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +VER CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +VER CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +VER CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +VER CBC HBC1 SINGLE n 1.085 0.0150 0.943 0.0100 +VER CBC HBC2 SINGLE n 1.085 0.0150 0.943 0.0100 +VER CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +VER CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +VER CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +VER CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +VER CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +VER CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +VER CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 +VER C1 H11 SINGLE n 1.092 0.0100 0.971 0.0135 +VER C1 H12 SINGLE n 1.092 0.0100 0.971 0.0135 +VER C1 H13 SINGLE n 1.092 0.0100 0.971 0.0135 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +VER FE NA C1A 127.1845 5.0 +VER FE NA C4A 127.1845 5.0 +VER FE NB C1B 127.2630 5.0 +VER FE NB C4B 127.2630 5.0 +VER FE NC C1C 127.1805 5.0 +VER FE NC C4C 127.1805 5.0 +VER FE ND C4D 127.3755 5.0 +VER FE ND C1D 127.3755 5.0 +VER C1A NA C4A 105.631 3.00 +VER C1B NB C4B 105.474 2.48 +VER C1C NC C4C 105.639 2.48 +VER C4D ND C1D 105.249 3.00 +VER NA C1A CHA 122.264 3.00 +VER NA C1A CMA 109.282 2.03 +VER CHA C1A CMA 128.453 3.00 +VER C1A CHA C4D 124.237 3.00 +VER C1A CHA HHA 117.882 3.00 +VER C4D CHA HHA 117.882 3.00 +VER ND C4D CHA 122.751 3.00 +VER ND C4D C3D 108.743 1.50 +VER CHA C4D C3D 128.506 3.00 +VER NB C1B CHB 122.492 3.00 +VER NB C1B C2B 109.261 1.50 +VER CHB C1B C2B 128.247 3.00 +VER C1B CHB C4A 124.237 3.00 +VER C1B CHB HHB 117.882 3.00 +VER C4A CHB HHB 117.882 3.00 +VER NA C4A CHB 122.560 3.00 +VER NA C4A C3A 109.126 1.50 +VER CHB C4A C3A 128.314 3.00 +VER NC C1C O 121.357 3.00 +VER NC C1C C2C 109.629 1.50 +VER O C1C C2C 129.014 3.00 +VER C1C O C4B 121.813 3.00 +VER NB C4B O 121.603 3.00 +VER NB C4B C3B 109.137 2.98 +VER O C4B C3B 129.260 3.00 +VER ND C1D CHD 122.751 3.00 +VER ND C1D C2D 108.743 1.50 +VER CHD C1D C2D 128.506 3.00 +VER C1D CHD C4C 124.237 3.00 +VER C1D CHD HHD 117.882 3.00 +VER C4C CHD HHD 117.882 3.00 +VER NC C4C CHD 121.689 3.00 +VER NC C4C C3C 109.429 2.29 +VER CHD C4C C3C 128.881 3.00 +VER C4A C3A CMA 108.602 3.00 +VER C4A C3A C1 127.562 1.50 +VER CMA C3A C1 123.836 3.00 +VER C1A CMA C3A 107.359 3.00 +VER C1A CMA HMA 127.148 1.50 +VER C3A CMA HMA 125.493 1.50 +VER C1B C2B CMB 126.793 1.50 +VER C1B C2B C3B 108.156 3.00 +VER CMB C2B C3B 125.051 3.00 +VER C2B CMB HMB1 109.572 1.50 +VER C2B CMB HMB2 109.572 1.50 +VER C2B CMB HMB3 109.572 1.50 +VER HMB1 CMB HMB2 109.322 1.87 +VER HMB1 CMB HMB3 109.322 1.87 +VER HMB2 CMB HMB3 109.322 1.87 +VER C4B C3B C2B 107.973 3.00 +VER C4B C3B CAB 125.303 3.00 +VER C2B C3B CAB 126.724 3.00 +VER C3B CAB CBB 127.109 3.00 +VER C3B CAB HAB 116.019 1.61 +VER CBB CAB HAB 116.872 2.59 +VER CAB CBB HBB1 119.970 1.50 +VER CAB CBB HBB2 119.970 1.50 +VER HBB1 CBB HBB2 120.061 1.50 +VER C1C C2C CMC 126.469 3.00 +VER C1C C2C C3C 107.736 3.00 +VER CMC C2C C3C 125.795 3.00 +VER C2C CMC HMC1 109.590 1.50 +VER C2C CMC HMC2 109.590 1.50 +VER C2C CMC HMC3 109.590 1.50 +VER HMC1 CMC HMC2 109.322 1.87 +VER HMC1 CMC HMC3 109.322 1.87 +VER HMC2 CMC HMC3 109.322 1.87 +VER C4C C3C C2C 107.567 3.00 +VER C4C C3C CAC 126.731 3.00 +VER C2C C3C CAC 125.702 3.00 +VER C3C CAC CBC 127.109 3.00 +VER C3C CAC HAC 116.019 1.61 +VER CBC CAC HAC 116.872 2.59 +VER CAC CBC HBC1 119.970 1.50 +VER CAC CBC HBC2 119.970 1.50 +VER HBC1 CBC HBC2 120.061 1.50 +VER C1D C2D CMD 126.624 1.50 +VER C1D C2D C3D 108.632 3.00 +VER CMD C2D C3D 124.744 3.00 +VER C2D CMD HMD1 109.572 1.50 +VER C2D CMD HMD2 109.572 1.50 +VER C2D CMD HMD3 109.572 1.50 +VER HMD1 CMD HMD2 109.322 1.87 +VER HMD1 CMD HMD3 109.322 1.87 +VER HMD2 CMD HMD3 109.322 1.87 +VER C4D C3D C2D 108.632 3.00 +VER C4D C3D CAD 125.377 3.00 +VER C2D C3D CAD 125.990 1.50 +VER C3D CAD CBD 113.932 3.00 +VER C3D CAD HAD1 109.001 1.50 +VER C3D CAD HAD2 109.001 1.50 +VER CBD CAD HAD1 108.631 1.50 +VER CBD CAD HAD2 108.631 1.50 +VER HAD1 CAD HAD2 107.419 2.31 +VER CAD CBD CGD 114.716 3.00 +VER CAD CBD HBD1 108.790 1.50 +VER CAD CBD HBD2 108.790 1.50 +VER CGD CBD HBD1 108.586 1.50 +VER CGD CBD HBD2 108.586 1.50 +VER HBD1 CBD HBD2 107.505 1.50 +VER CBD CGD O1D 117.968 3.00 +VER CBD CGD O2D 117.968 3.00 +VER O1D CGD O2D 124.063 1.82 +VER C3A C1 H11 109.464 1.50 +VER C3A C1 H12 109.464 1.50 +VER C3A C1 H13 109.464 1.50 +VER H11 C1 H12 109.322 1.87 +VER H11 C1 H13 109.322 1.87 +VER H12 C1 H13 109.322 1.87 +VER NC FE NB 87.8 5.52 +VER NC FE ND 87.8 5.52 +VER NC FE NA 157.26 7.8 +VER NB FE ND 157.26 7.8 +VER NB FE NA 87.8 5.52 +VER ND FE NA 87.8 5.52 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +VER const_0 CHA C1A NA C4A 180.000 0.0 1 +VER const_1 CHB C4A NA C1A 180.000 0.0 1 +VER sp2_sp2_1 NC C1C O C4B 180.000 5.0 2 +VER const_2 O C1C C2C CMC 0.000 0.0 1 +VER sp2_sp2_2 NB C4B O C1C 180.000 5.0 2 +VER const_3 CAB C3B C4B O 0.000 0.0 1 +VER sp2_sp2_3 ND C1D CHD C4C 0.000 5.0 2 +VER const_4 CHD C1D C2D CMD 0.000 0.0 1 +VER sp2_sp2_4 NC C4C CHD C1D 0.000 5.0 2 +VER const_5 CAC C3C C4C CHD 0.000 0.0 1 +VER const_6 C1 C3A CMA C1A 180.000 0.0 1 +VER sp2_sp3_1 C4A C3A C1 H11 150.000 20.0 6 +VER sp2_sp3_2 C1B C2B CMB HMB1 150.000 20.0 6 +VER const_7 CMB C2B C3B CAB 0.000 0.0 1 +VER const_8 O C4B NB C1B 180.000 0.0 1 +VER const_9 CHB C1B NB C4B 180.000 0.0 1 +VER sp2_sp2_5 C4B C3B CAB CBB 180.000 5.0 2 +VER sp2_sp2_6 C3B CAB CBB HBB1 180.000 5.0 2 +VER sp2_sp3_3 C1C C2C CMC HMC1 150.000 20.0 6 +VER const_10 CMC C2C C3C CAC 0.000 0.0 1 +VER sp2_sp2_7 C4C C3C CAC CBC 180.000 5.0 2 +VER sp2_sp2_8 C3C CAC CBC HBC1 180.000 5.0 2 +VER sp2_sp3_4 C1D C2D CMD HMD1 150.000 20.0 6 +VER const_11 CMD C2D C3D CAD 0.000 0.0 1 +VER const_12 O C1C NC C4C 180.000 0.0 1 +VER const_13 CHD C4C NC C1C 180.000 0.0 1 +VER sp2_sp3_5 C4D C3D CAD CBD -90.000 20.0 6 +VER sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 +VER sp2_sp3_6 O1D CGD CBD CAD 120.000 20.0 6 +VER const_14 CHD C1D ND C4D 180.000 0.0 1 +VER const_15 CHA C4D ND C1D 180.000 0.0 1 +VER const_16 CHA C1A CMA C3A 180.000 0.0 1 +VER sp2_sp2_9 NA C1A CHA C4D 0.000 5.0 2 +VER sp2_sp2_10 ND C4D CHA C1A 0.000 5.0 2 +VER const_17 CAD C3D C4D CHA 0.000 0.0 1 +VER const_18 CHB C1B C2B CMB 0.000 0.0 1 +VER sp2_sp2_11 NB C1B CHB C4A 0.000 5.0 2 +VER sp2_sp2_12 NA C4A CHB C1B 0.000 5.0 2 +VER const_19 C1 C3A C4A CHB 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +VER plan-13 FE 0.060 +VER plan-13 NA 0.060 +VER plan-13 C1A 0.060 +VER plan-13 C4A 0.060 +VER plan-14 FE 0.060 +VER plan-14 NB 0.060 +VER plan-14 C1B 0.060 +VER plan-14 C4B 0.060 +VER plan-15 FE 0.060 +VER plan-15 NC 0.060 +VER plan-15 C1C 0.060 +VER plan-15 C4C 0.060 +VER plan-16 FE 0.060 +VER plan-16 ND 0.060 +VER plan-16 C4D 0.060 +VER plan-16 C1D 0.060 +VER plan-1 C1 0.020 +VER plan-1 C1A 0.020 +VER plan-1 C3A 0.020 +VER plan-1 C4A 0.020 +VER plan-1 CHA 0.020 +VER plan-1 CHB 0.020 +VER plan-1 CMA 0.020 +VER plan-1 HMA 0.020 +VER plan-1 NA 0.020 +VER plan-2 C1C 0.020 +VER plan-2 C2C 0.020 +VER plan-2 C3C 0.020 +VER plan-2 C4C 0.020 +VER plan-2 CAC 0.020 +VER plan-2 CHD 0.020 +VER plan-2 CMC 0.020 +VER plan-2 NC 0.020 +VER plan-2 O 0.020 +VER plan-3 C1B 0.020 +VER plan-3 C2B 0.020 +VER plan-3 C3B 0.020 +VER plan-3 C4B 0.020 +VER plan-3 CAB 0.020 +VER plan-3 CHB 0.020 +VER plan-3 CMB 0.020 +VER plan-3 NB 0.020 +VER plan-3 O 0.020 +VER plan-4 C1D 0.020 +VER plan-4 C2D 0.020 +VER plan-4 C3D 0.020 +VER plan-4 C4D 0.020 +VER plan-4 CAD 0.020 +VER plan-4 CHA 0.020 +VER plan-4 CHD 0.020 +VER plan-4 CMD 0.020 +VER plan-4 ND 0.020 +VER plan-5 C1A 0.020 +VER plan-5 C4D 0.020 +VER plan-5 CHA 0.020 +VER plan-5 HHA 0.020 +VER plan-6 C1B 0.020 +VER plan-6 C4A 0.020 +VER plan-6 CHB 0.020 +VER plan-6 HHB 0.020 +VER plan-7 C1D 0.020 +VER plan-7 C4C 0.020 +VER plan-7 CHD 0.020 +VER plan-7 HHD 0.020 +VER plan-8 C3B 0.020 +VER plan-8 CAB 0.020 +VER plan-8 CBB 0.020 +VER plan-8 HAB 0.020 +VER plan-9 CAB 0.020 +VER plan-9 CBB 0.020 +VER plan-9 HBB1 0.020 +VER plan-9 HBB2 0.020 +VER plan-10 C3C 0.020 +VER plan-10 CAC 0.020 +VER plan-10 CBC 0.020 +VER plan-10 HAC 0.020 +VER plan-11 CAC 0.020 +VER plan-11 CBC 0.020 +VER plan-11 HBC1 0.020 +VER plan-11 HBC2 0.020 +VER plan-12 CBD 0.020 +VER plan-12 CGD 0.020 +VER plan-12 O1D 0.020 +VER plan-12 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VER ring-1 NA YES +VER ring-1 C1A YES +VER ring-1 C4A YES +VER ring-1 C3A YES +VER ring-1 CMA YES +VER ring-2 NC YES +VER ring-2 C1C YES +VER ring-2 C4C YES +VER ring-2 C2C YES +VER ring-2 C3C YES +VER ring-3 NB YES +VER ring-3 C1B YES +VER ring-3 C4B YES +VER ring-3 C2B YES +VER ring-3 C3B YES +VER ring-4 ND YES +VER ring-4 C4D YES +VER ring-4 C1D YES +VER ring-4 C2D YES +VER ring-4 C3D YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VER acedrg 311 'dictionary generator' +VER 'acedrg_database' 12 'data source' +VER rdkit 2019.09.1 'Chemoinformatics tool' +VER servalcat 0.4.93 'optimization tool' +VER metalCoord 0.1.63 'metal coordination analysis' diff --git a/v/VG1.cif b/v/VG1.cif index 9195ecd74..10b7889d7 100644 --- a/v/VG1.cif +++ b/v/VG1.cif @@ -1,7 +1,3 @@ -# ------------------------------------------------ -# -# --- LIST OF MONOMERS --- -# data_comp_list loop_ _chem_comp.id @@ -11,132 +7,167 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VG1 VG1 'ALPHA-D-GLUCOSE-1-PHOSPHATE-6-VANADA' pyranose 31 20 . -# ------------------------------------------------------ -# ------------------------------------------------------ -# -# --- DESCRIPTION OF MONOMERS --- -# +VG1 VG1 ALPHA-D-GLUCOSE-1-PHOSPHATE-6-VANADATE NON-POLYMER 30 19 . + data_comp_VG1 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z - VG1 C1 C CH1 0.000 0.000 0.000 0.000 - VG1 H1 H H 0.000 0.317 -0.724 0.763 - VG1 O1 O O2 0.000 -0.495 1.178 0.639 - VG1 P P P 0.000 -1.116 0.714 2.051 - VG1 OP1 O OP -0.666 -1.660 1.922 2.783 - VG1 OP2 O OP -0.666 -2.235 -0.276 1.809 - VG1 OP3 O OP -0.666 -0.036 0.063 2.888 - VG1 O5 O O2 0.000 -1.033 -0.575 -0.798 - VG1 C5 C CH1 0.000 -1.539 0.448 -1.652 - VG1 H5 H H 0.000 -1.817 1.323 -1.048 - VG1 C4 C CH1 0.000 -0.469 0.852 -2.669 - VG1 H4 H H 0.000 -0.173 -0.026 -3.260 - VG1 O4 O OH1 0.000 -0.989 1.859 -3.539 - VG1 HO4 H H 0.000 -0.309 2.116 -4.176 - VG1 C3 C CH1 0.000 0.751 1.401 -1.921 - VG1 H3 H H 0.000 0.482 2.341 -1.418 - VG1 O3 O OH1 0.000 1.814 1.639 -2.846 - VG1 HO3 H H 0.000 2.583 1.980 -2.370 - VG1 C2 C CH1 0.000 1.196 0.369 -0.879 - VG1 H2 H H 0.000 1.567 -0.531 -1.390 - VG1 O2 O OH1 0.000 2.236 0.918 -0.066 - VG1 HO2 H H 0.000 2.509 0.264 0.591 - VG1 C6 C CH2 0.000 -2.773 -0.071 -2.390 - VG1 H61 H H 0.000 -2.497 -0.938 -2.994 - VG1 H62 H H 0.000 -3.164 0.715 -3.041 - VG1 O6 O O2 0.000 -3.772 -0.447 -1.442 - VG1 V V V 0.000 -5.217 -1.056 -2.404 - VG1 OV2 O O 0.000 -5.747 0.097 -3.349 - VG1 OV1 O OH1 0.000 -6.555 -1.564 -1.248 - VG1 HTV H H 0.000 -7.344 -1.893 -1.633 - VG1 OV3 O O 0.000 -4.780 -2.299 -3.281 +VG1 V V V V 6.00 38.061 66.415 69.047 +VG1 C1 C1 C CH1 0 39.552 68.847 74.419 +VG1 C2 C2 C CH1 0 39.975 70.236 73.915 +VG1 C3 C3 C CH1 0 38.855 70.925 73.125 +VG1 C4 C4 C CH1 0 38.230 70.031 72.046 +VG1 C5 C5 C CH1 0 37.861 68.645 72.602 +VG1 C6 C6 C CH2 0 37.532 67.586 71.552 +VG1 O1 O1 O O2 0 38.679 68.982 75.510 +VG1 O2 O2 O OH1 0 40.399 71.022 75.027 +VG1 O3 O3 O OH1 0 39.414 72.112 72.559 +VG1 O4 O4 O OH1 0 37.094 70.740 71.549 +VG1 O5 O5 O O2 0 38.956 68.074 73.367 +VG1 O6 O6 O OC -1 38.627 67.303 70.683 +VG1 P P P P 0 38.228 67.756 76.473 +VG1 OP1 OP1 O OP -1 39.491 67.172 77.090 +VG1 OP2 OP2 O OP -1 37.320 68.368 77.529 +VG1 OP3 OP3 O O 0 37.485 66.741 75.616 +VG1 OV1 OV1 O O -1 39.438 66.165 68.251 +VG1 OV2 OV2 O O -1 37.847 64.804 70.099 +VG1 OV3 OV3 O O -1 37.484 68.151 68.421 +VG1 H1 H1 H H 0 40.359 68.371 74.721 +VG1 H2 H2 H H 0 40.748 70.122 73.314 +VG1 H3 H3 H H 0 38.141 71.191 73.762 +VG1 H4 H4 H H 0 38.883 69.926 71.303 +VG1 H5 H5 H H 0 37.071 68.750 73.198 +VG1 H61 H61 H H 0 36.763 67.890 71.014 +VG1 H62 H62 H H 0 37.268 66.754 72.011 +VG1 HO2 HO2 H H 0 40.729 71.757 74.779 +VG1 HO3 HO3 H H 0 38.821 72.589 72.196 +VG1 HO4 HO4 H H 0 36.754 70.377 70.870 +VG1 HTV HTV H H 0 39.291 65.643 67.576 + loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type - VG1 C1 n/a O5 START - VG1 H1 C1 . . - VG1 O1 C1 P . - VG1 P O1 OP3 . - VG1 OP1 P . . - VG1 OP2 P . . - VG1 OP3 P . . - VG1 O5 C1 . END - VG1 C5 O5 C6 . - VG1 H5 C5 . . - VG1 C4 C5 C3 . - VG1 H4 C4 . . - VG1 O4 C4 HO4 . - VG1 HO4 O4 . . - VG1 C3 C4 C2 . - VG1 H3 C3 . . - VG1 O3 C3 HO3 . - VG1 HO3 O3 . . - VG1 C2 C3 O2 . - VG1 H2 C2 . . - VG1 O2 C2 HO2 . - VG1 HO2 O2 . . - VG1 C6 C5 O6 . - VG1 H61 C6 . . - VG1 H62 C6 . . - VG1 O6 C6 V . - VG1 V O6 OV3 . - VG1 OV2 V . . - VG1 OV1 V HTV . - VG1 HTV OV1 . . - VG1 OV3 V . . - VG1 C1 C2 . ADD +VG1 C1 n/a O5 START +VG1 H1 C1 . . +VG1 O1 C1 P . +VG1 P O1 OP3 . +VG1 OP1 P . . +VG1 OP2 P . . +VG1 OP3 P . . +VG1 O5 C1 . END +VG1 C5 O5 C6 . +VG1 H5 C5 . . +VG1 C4 C5 C3 . +VG1 H4 C4 . . +VG1 O4 C4 HO4 . +VG1 HO4 O4 . . +VG1 C3 C4 C2 . +VG1 H3 C3 . . +VG1 O3 C3 HO3 . +VG1 HO3 O3 . . +VG1 C2 C3 O2 . +VG1 H2 C2 . . +VG1 O2 C2 HO2 . +VG1 HO2 O2 . . +VG1 C6 C5 O6 . +VG1 H61 C6 . . +VG1 H62 C6 . . +VG1 O6 C6 V . +VG1 V O6 OV3 . +VG1 OV2 V . . +VG1 OV1 V HTV . +VG1 HTV OV1 . . +VG1 OV3 V . . +VG1 C1 C2 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VG1 C1 C[6](C[6]C[6]HO)(O[6]C[6])(OP)(H){1|O<2>,2|C<4>,2|H<1>} +VG1 C2 C[6](C[6]C[6]HO)(C[6]O[6]HO)(OH)(H){1|C<4>,1|H<1>,1|O<2>} +VG1 C3 C[6](C[6]C[6]HO)2(OH)(H){1|C<4>,2|H<1>,2|O<2>} +VG1 C4 C[6](C[6]C[6]HO)(C[6]O[6]CH)(OH)(H){1|C<4>,1|H<1>,1|O<2>} +VG1 C5 C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>} +VG1 C6 C(C[6]C[6]O[6]H)(H)2(O) +VG1 O1 O(C[6]C[6]O[6]H)(PO3) +VG1 O2 O(C[6]C[6]2H)(H) +VG1 O3 O(C[6]C[6]2H)(H) +VG1 O4 O(C[6]C[6]2H)(H) +VG1 O5 O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>} +VG1 O6 O(CC[6]HH) +VG1 P P(OC[6])(O)3 +VG1 OP1 O(PO3) +VG1 OP2 O(PO3) +VG1 OP3 O(PO3) +VG1 OV1 O(H) +VG1 OV2 O +VG1 OV3 O +VG1 H1 H(C[6]C[6]O[6]O) +VG1 H2 H(C[6]C[6]2O) +VG1 H3 H(C[6]C[6]2O) +VG1 H4 H(C[6]C[6]2O) +VG1 H5 H(C[6]C[6]O[6]C) +VG1 H61 H(CC[6]HO) +VG1 H62 H(CC[6]HO) +VG1 HO2 H(OC[6]) +VG1 HO3 H(OC[6]) +VG1 HO4 H(OC[6]) +VG1 HTV H(O) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VG1 C1 C2 single 1.524 0.020 1.524 0.020 -VG1 O1 C1 single 1.426 0.020 1.426 0.020 -VG1 O5 C1 single 1.426 0.020 1.426 0.020 -VG1 H1 C1 single 1.089 0.010 0.989 0.005 -VG1 C2 C3 single 1.524 0.020 1.524 0.020 -VG1 O2 C2 single 1.432 0.020 1.432 0.020 -VG1 H2 C2 single 1.089 0.010 0.989 0.005 -VG1 C3 C4 single 1.524 0.020 1.524 0.020 -VG1 O3 C3 single 1.432 0.020 1.432 0.020 -VG1 H3 C3 single 1.089 0.010 0.989 0.005 -VG1 C4 C5 single 1.524 0.020 1.524 0.020 -VG1 O4 C4 single 1.432 0.020 1.432 0.020 -VG1 H4 C4 single 1.089 0.010 0.989 0.005 -VG1 C6 C5 single 1.524 0.020 1.524 0.020 -VG1 C5 O5 single 1.426 0.020 1.426 0.020 -VG1 H5 C5 single 1.089 0.010 0.989 0.005 -VG1 O6 C6 single 1.426 0.020 1.426 0.020 -VG1 H61 C6 single 1.089 0.010 0.989 0.005 -VG1 H62 C6 single 1.089 0.010 0.989 0.005 -VG1 P O1 single 1.610 0.020 1.610 0.020 -VG1 HO2 O2 single 0.970 0.012 0.839 0.014 -VG1 HO3 O3 single 0.970 0.012 0.839 0.014 -VG1 HO4 O4 single 0.970 0.012 0.839 0.014 -VG1 V O6 single 2.004 0.020 2.004 0.020 -VG1 OP1 P deloc 1.510 0.020 1.510 0.020 -VG1 OP2 P deloc 1.510 0.020 1.510 0.020 -VG1 OP3 P deloc 1.510 0.020 1.510 0.020 -VG1 OV1 V single 2.105 0.020 2.105 0.020 -VG1 OV2 V double 1.910 0.020 1.910 0.020 -VG1 OV3 V double 1.910 0.020 1.910 0.020 -VG1 HTV OV1 single 0.970 0.012 0.839 0.014 +VG1 O6 V SINGLE n 1.93 0.06 1.93 0.06 +VG1 V OV1 SINGLE n 1.61 0.03 1.61 0.03 +VG1 V OV2 SINGLE n 1.93 0.06 1.93 0.06 +VG1 V OV3 SINGLE n 1.93 0.06 1.93 0.06 +VG1 C1 C2 SINGLE n 1.529 0.0100 1.529 0.0100 +VG1 C1 O1 SINGLE n 1.399 0.0109 1.399 0.0109 +VG1 C1 O5 SINGLE n 1.425 0.0105 1.425 0.0105 +VG1 C2 C3 SINGLE n 1.520 0.0139 1.520 0.0139 +VG1 C2 O2 SINGLE n 1.424 0.0100 1.424 0.0100 +VG1 C3 C4 SINGLE n 1.519 0.0145 1.519 0.0145 +VG1 C3 O3 SINGLE n 1.427 0.0105 1.427 0.0105 +VG1 C4 C5 SINGLE n 1.527 0.0100 1.527 0.0100 +VG1 C4 O4 SINGLE n 1.426 0.0100 1.426 0.0100 +VG1 C5 C6 SINGLE n 1.517 0.0159 1.517 0.0159 +VG1 C5 O5 SINGLE n 1.442 0.0112 1.442 0.0112 +VG1 C6 O6 SINGLE n 1.425 0.0103 1.425 0.0103 +VG1 O1 P SINGLE n 1.620 0.0143 1.620 0.0143 +VG1 P OP1 SINGLE n 1.521 0.0200 1.521 0.0200 +VG1 P OP2 SINGLE n 1.521 0.0200 1.521 0.0200 +VG1 P OP3 DOUBLE n 1.521 0.0200 1.521 0.0200 +VG1 C1 H1 SINGLE n 1.092 0.0100 0.984 0.0170 +VG1 C2 H2 SINGLE n 1.092 0.0100 0.985 0.0159 +VG1 C3 H3 SINGLE n 1.092 0.0100 0.992 0.0200 +VG1 C4 H4 SINGLE n 1.092 0.0100 0.995 0.0100 +VG1 C5 H5 SINGLE n 1.092 0.0100 0.995 0.0104 +VG1 C6 H61 SINGLE n 1.092 0.0100 0.987 0.0100 +VG1 C6 H62 SINGLE n 1.092 0.0100 0.987 0.0100 +VG1 O2 HO2 SINGLE n 0.972 0.0180 0.840 0.0200 +VG1 O3 HO3 SINGLE n 0.972 0.0180 0.840 0.0200 +VG1 O4 HO4 SINGLE n 0.972 0.0180 0.840 0.0200 +VG1 OV1 HTV SINGLE n 0.972 0.0180 0.866 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -144,61 +175,62 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd - VG1 H1 C1 O1 109.470 3.000 - VG1 H1 C1 O5 109.470 3.000 - VG1 O1 C1 O5 109.470 3.000 - VG1 H1 C1 C2 108.340 3.000 - VG1 O1 C1 C2 109.470 3.000 - VG1 O5 C1 C2 109.470 3.000 - VG1 C1 O1 P 120.500 3.000 - VG1 O1 P OP1 108.200 3.000 - VG1 O1 P OP2 108.200 3.000 - VG1 O1 P OP3 108.200 3.000 - VG1 OP1 P OP2 119.900 3.000 - VG1 OP1 P OP3 119.900 3.000 - VG1 OP2 P OP3 119.900 3.000 - VG1 C1 O5 C5 111.800 3.000 - VG1 O5 C5 H5 109.470 3.000 - VG1 O5 C5 C4 109.470 3.000 - VG1 O5 C5 C6 109.470 3.000 - VG1 H5 C5 C4 108.340 3.000 - VG1 H5 C5 C6 108.340 3.000 - VG1 C4 C5 C6 111.000 3.000 - VG1 C5 C4 H4 108.340 3.000 - VG1 C5 C4 O4 109.470 3.000 - VG1 C5 C4 C3 111.000 3.000 - VG1 H4 C4 O4 109.470 3.000 - VG1 H4 C4 C3 108.340 3.000 - VG1 O4 C4 C3 109.470 3.000 - VG1 C4 O4 HO4 109.470 3.000 - VG1 C4 C3 H3 108.340 3.000 - VG1 C4 C3 O3 109.470 3.000 - VG1 C4 C3 C2 111.000 3.000 - VG1 H3 C3 O3 109.470 3.000 - VG1 H3 C3 C2 108.340 3.000 - VG1 O3 C3 C2 109.470 3.000 - VG1 C3 O3 HO3 109.470 3.000 - VG1 C3 C2 H2 108.340 3.000 - VG1 C3 C2 O2 109.470 3.000 - VG1 C3 C2 C1 111.000 3.000 - VG1 H2 C2 O2 109.470 3.000 - VG1 H2 C2 C1 108.340 3.000 - VG1 O2 C2 C1 109.470 3.000 - VG1 C2 O2 HO2 109.470 3.000 - VG1 C5 C6 H61 109.470 3.000 - VG1 C5 C6 H62 109.470 3.000 - VG1 C5 C6 O6 109.470 3.000 - VG1 H61 C6 H62 107.900 3.000 - VG1 H61 C6 O6 109.470 3.000 - VG1 H62 C6 O6 109.470 3.000 - VG1 C6 O6 V 120.000 3.000 - VG1 O6 V OV2 109.554 3.000 - VG1 O6 V OV1 109.487 3.000 - VG1 O6 V OV3 109.449 3.000 - VG1 OV2 V OV1 109.442 3.000 - VG1 OV2 V OV3 109.496 3.000 - VG1 OV1 V OV3 109.399 3.000 - VG1 V OV1 HTV 120.000 3.000 +VG1 V O6 C6 109.47 5.0 +VG1 V OV1 HTV 109.47 5.0 +VG1 C2 C1 O1 108.322 2.70 +VG1 C2 C1 O5 110.160 2.23 +VG1 C2 C1 H1 109.669 1.90 +VG1 O1 C1 O5 110.296 3.00 +VG1 O1 C1 H1 109.362 1.50 +VG1 O5 C1 H1 109.364 2.25 +VG1 C1 C2 C3 110.065 2.54 +VG1 C1 C2 O2 109.815 3.00 +VG1 C1 C2 H2 109.005 1.67 +VG1 C3 C2 O2 110.812 3.00 +VG1 C3 C2 H2 108.744 1.66 +VG1 O2 C2 H2 108.790 1.81 +VG1 C2 C3 C4 110.841 2.58 +VG1 C2 C3 O3 109.589 3.00 +VG1 C2 C3 H3 108.640 1.50 +VG1 C4 C3 O3 110.389 3.00 +VG1 C4 C3 H3 108.537 1.50 +VG1 O3 C3 H3 108.720 1.50 +VG1 C3 C4 C5 110.197 3.00 +VG1 C3 C4 O4 110.004 3.00 +VG1 C3 C4 H4 109.132 1.52 +VG1 C5 C4 O4 109.329 3.00 +VG1 C5 C4 H4 109.252 1.51 +VG1 O4 C4 H4 109.149 2.76 +VG1 C4 C5 C6 113.327 2.41 +VG1 C4 C5 O5 109.344 2.89 +VG1 C4 C5 H5 108.992 1.59 +VG1 C6 C5 O5 106.619 2.06 +VG1 C6 C5 H5 109.192 1.50 +VG1 O5 C5 H5 109.163 1.50 +VG1 C5 C6 O6 111.694 3.00 +VG1 C5 C6 H61 109.309 1.50 +VG1 C5 C6 H62 109.309 1.50 +VG1 O6 C6 H61 109.271 1.50 +VG1 O6 C6 H62 109.271 1.50 +VG1 H61 C6 H62 108.031 1.50 +VG1 C1 O1 P 121.742 3.00 +VG1 C2 O2 HO2 109.250 3.00 +VG1 C3 O3 HO3 109.046 3.00 +VG1 C4 O4 HO4 109.495 3.00 +VG1 C1 O5 C5 112.958 2.11 +VG1 O1 P OP1 106.327 3.00 +VG1 O1 P OP2 106.327 3.00 +VG1 O1 P OP3 106.327 3.00 +VG1 OP1 P OP2 112.049 3.00 +VG1 OP1 P OP3 112.049 3.00 +VG1 OP2 P OP3 112.049 3.00 +VG1 OV2 V O6 86.69 2.95 +VG1 OV2 V OV1 103.81 3.11 +VG1 OV2 V OV3 152.13 5.66 +VG1 O6 V OV1 103.81 3.11 +VG1 O6 V OV3 86.69 2.95 +VG1 OV1 V OV3 103.81 3.11 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -209,21 +241,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period - VG1 var_1 O5 C1 O1 P 89.951 20.000 1 - VG1 var_2 C1 O1 P OP3 60.073 20.000 1 - VG1 var_3 C1 O5 C5 C6 180.000 20.000 1 - VG1 var_4 O5 C5 C4 C3 -60.000 20.000 3 - VG1 var_5 C5 C4 O4 HO4 179.641 20.000 1 - VG1 var_6 C5 C4 C3 C2 60.000 20.000 3 - VG1 var_7 C4 C3 O3 HO3 -179.633 20.000 1 - VG1 var_8 C4 C3 C2 O2 180.000 20.000 3 - VG1 var_9 C3 C2 C1 O5 60.000 20.000 3 - VG1 var_10 C3 C2 O2 HO2 179.746 20.000 1 - VG1 var_11 O5 C5 C6 O6 59.653 20.000 3 - VG1 var_12 C5 C6 O6 V 179.943 20.000 1 - VG1 var_13 C6 O6 V OV3 60.083 20.000 1 - VG1 var_14 O6 V OV1 HTV -179.959 20.000 1 - VG1 var_1 C5 O5 C1 C2 -60.000 20.000 1 +VG1 nu0 C5 O5 C1 C2 -70.096 10.0 3 +VG1 nu1 O5 C1 C2 C3 37.673 10.0 3 +VG1 nu2 C1 C2 C3 C4 23.419 10.0 3 +VG1 nu3 C2 C3 C4 C5 -56.384 10.0 3 +VG1 nu4 C3 C4 C5 O5 28.727 10.0 3 +VG1 nu5 C4 C5 O5 C1 34.387 10.0 3 +VG1 sp3_sp3_1 C2 C1 O1 P 180.000 10.0 3 +VG1 sp3_sp3_2 O5 C1 O1 P 60.000 10.0 3 +VG1 sp3_sp3_3 H1 C1 O1 P -60.000 10.0 3 +VG1 sp3_sp3_4 C1 C2 O2 HO2 180.000 10.0 3 +VG1 sp3_sp3_5 C3 C2 O2 HO2 60.000 10.0 3 +VG1 sp3_sp3_6 H2 C2 O2 HO2 -60.000 10.0 3 +VG1 sp3_sp3_7 C2 C3 O3 HO3 180.000 10.0 3 +VG1 sp3_sp3_8 C4 C3 O3 HO3 60.000 10.0 3 +VG1 sp3_sp3_9 H3 C3 O3 HO3 -60.000 10.0 3 +VG1 sp3_sp3_10 C3 C4 O4 HO4 180.000 10.0 3 +VG1 sp3_sp3_11 C5 C4 O4 HO4 60.000 10.0 3 +VG1 sp3_sp3_12 H4 C4 O4 HO4 -60.000 10.0 3 +VG1 sp3_sp3_13 C4 C5 C6 O6 180.000 10.0 3 +VG1 sp3_sp3_14 C4 C5 C6 H61 -60.000 10.0 3 +VG1 sp3_sp3_15 C4 C5 C6 H62 60.000 10.0 3 +VG1 sp3_sp3_16 O5 C5 C6 O6 60.000 10.0 3 +VG1 sp3_sp3_17 O5 C5 C6 H61 180.000 10.0 3 +VG1 sp3_sp3_18 O5 C5 C6 H62 -60.000 10.0 3 +VG1 sp3_sp3_19 H5 C5 C6 O6 -60.000 10.0 3 +VG1 sp3_sp3_20 H5 C5 C6 H61 60.000 10.0 3 +VG1 sp3_sp3_21 H5 C5 C6 H62 180.000 10.0 3 +VG1 sp3_sp3_22 C1 O1 P OP2 180.000 10.0 3 +VG1 sp3_sp3_23 C1 O1 P OP1 -60.000 10.0 3 +VG1 sp3_sp3_24 C1 O1 P OP3 60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -232,10 +280,32 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign - VG1 chir_01 C1 C2 O1 O5 negativ - VG1 chir_02 C2 C1 C3 O2 negativ - VG1 chir_03 C3 C2 C4 O3 positiv - VG1 chir_04 C4 C3 C5 O4 negativ - VG1 chir_05 C5 C4 C6 O5 negativ - VG1 chir_06 V O6 OV2 OV1 both -# ------------------------------------------------------ +VG1 chir_1 C1 O1 O5 C2 negative +VG1 chir_2 C2 O2 C1 C3 negative +VG1 chir_3 C3 O3 C2 C4 positive +VG1 chir_4 C4 O4 C5 C3 positive +VG1 chir_5 C5 O5 C4 C6 negative +VG1 chir_6 P O1 OP1 OP2 both + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VG1 ring-1 C1 NO +VG1 ring-1 C2 NO +VG1 ring-1 C3 NO +VG1 ring-1 C4 NO +VG1 ring-1 C5 NO +VG1 ring-1 O5 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VG1 acedrg 311 'dictionary generator' +VG1 'acedrg_database' 12 'data source' +VG1 rdkit 2019.09.1 'Chemoinformatics tool' +VG1 servalcat 0.4.93 'optimization tool' +VG1 metalCoord 0.1.63 'metal coordination analysis' diff --git a/v/VHL.cif b/v/VHL.cif new file mode 100644 index 000000000..2834f3938 --- /dev/null +++ b/v/VHL.cif @@ -0,0 +1,232 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +VHL VHL "Tricarbonyl di(imidazole) rhenium(I)" NON-POLYMER 22 16 . + +data_comp_VHL +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +VHL RE RE RE RE 5.00 0.198 23.910 35.314 +VHL C1 C1 C C -1 1.309 22.981 36.544 +VHL C2 C2 C C -1 -1.285 23.578 36.487 +VHL C3 C3 C C -1 -0.160 22.230 34.455 +VHL C6 C6 C CR15 0 3.054 23.946 33.852 +VHL C5 C5 C CR15 0 3.742 24.586 32.897 +VHL C4 C4 C CR15 0 1.784 25.487 33.031 +VHL C7 C7 C CR15 0 0.126 27.087 35.637 +VHL C9 C9 C CR15 0 1.453 26.249 37.121 +VHL C8 C8 C CR15 0 1.438 27.579 37.281 +VHL N1 N1 N NRD5 -1 1.809 24.501 33.953 +VHL N2 N2 N NRD5 0 2.955 25.568 32.363 +VHL N3 N3 N NRD5 -1 0.627 25.915 36.083 +VHL N4 N4 N NRD5 0 0.602 28.130 36.350 +VHL O1 O1 O O 1 2.022 22.385 37.334 +VHL O2 O2 O O 1 -2.227 23.365 37.233 +VHL O3 O3 O O 1 -0.388 21.163 33.909 +VHL H61 H61 H H 0 3.375 23.228 34.371 +VHL H51 H51 H H 0 4.626 24.393 32.634 +VHL H41 H41 H H 0 1.045 26.047 32.873 +VHL H71 H71 H H 0 -0.478 27.166 34.921 +VHL H91 H91 H H 0 1.951 25.640 37.639 +VHL H81 H81 H H 0 1.923 28.059 37.930 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VHL C1 C(O) +VHL C2 C(O) +VHL C3 C(O) +VHL C6 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +VHL C5 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +VHL C4 C[5a](N[5a]C[5a])2(H){2|H<1>} +VHL C7 C[5a](N[5a]C[5a])2(H){2|H<1>} +VHL C9 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +VHL C8 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +VHL N1 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +VHL N2 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +VHL N3 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +VHL N4 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +VHL O1 O(C) +VHL O2 O(C) +VHL O3 O(C) +VHL H61 H(C[5a]C[5a]N[5a]) +VHL H51 H(C[5a]C[5a]N[5a]) +VHL H41 H(C[5a]N[5a]2) +VHL H71 H(C[5a]N[5a]2) +VHL H91 H(C[5a]C[5a]N[5a]) +VHL H81 H(C[5a]C[5a]N[5a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +VHL RE N1 SINGLE n 2.19 0.03 2.19 0.03 +VHL RE N3 SINGLE n 2.19 0.03 2.19 0.03 +VHL RE C1 SINGLE n 1.9 0.03 1.9 0.03 +VHL RE C2 SINGLE n 1.92 0.02 1.92 0.02 +VHL RE C3 SINGLE n 1.92 0.02 1.92 0.02 +VHL C1 O1 TRIPLE n 1.220 0.0200 1.220 0.0200 +VHL C2 O2 TRIPLE n 1.220 0.0200 1.220 0.0200 +VHL C3 O3 TRIPLE n 1.220 0.0200 1.220 0.0200 +VHL C4 N1 SINGLE y 1.348 0.0131 1.348 0.0131 +VHL C6 N1 SINGLE y 1.369 0.0200 1.369 0.0200 +VHL C4 N2 DOUBLE y 1.348 0.0131 1.348 0.0131 +VHL C5 N2 SINGLE y 1.369 0.0200 1.369 0.0200 +VHL C6 C5 DOUBLE y 1.345 0.0182 1.345 0.0182 +VHL C7 N3 SINGLE y 1.348 0.0131 1.348 0.0131 +VHL C9 N3 SINGLE y 1.369 0.0200 1.369 0.0200 +VHL C7 N4 DOUBLE y 1.348 0.0131 1.348 0.0131 +VHL C8 N4 SINGLE y 1.369 0.0200 1.369 0.0200 +VHL C9 C8 DOUBLE y 1.345 0.0182 1.345 0.0182 +VHL C6 H61 SINGLE n 1.085 0.0150 0.942 0.0200 +VHL C5 H51 SINGLE n 1.085 0.0150 0.942 0.0200 +VHL C4 H41 SINGLE n 1.085 0.0150 0.940 0.0200 +VHL C7 H71 SINGLE n 1.085 0.0150 0.940 0.0200 +VHL C9 H91 SINGLE n 1.085 0.0150 0.942 0.0200 +VHL C8 H81 SINGLE n 1.085 0.0150 0.942 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +VHL RE N1 C4 127.7945 5.0 +VHL RE N1 C6 127.7945 5.0 +VHL RE N3 C7 127.7945 5.0 +VHL RE N3 C9 127.7945 5.0 +VHL RE C1 O1 180.00 5.0 +VHL RE C2 O2 180.00 5.0 +VHL RE C3 O3 180.00 5.0 +VHL N1 C6 C5 110.142 3.00 +VHL N1 C6 H61 124.507 2.79 +VHL C5 C6 H61 125.351 1.50 +VHL N2 C5 C6 110.142 3.00 +VHL N2 C5 H51 124.507 2.79 +VHL C6 C5 H51 125.351 1.50 +VHL N1 C4 N2 110.895 1.58 +VHL N1 C4 H41 124.553 1.50 +VHL N2 C4 H41 124.553 1.50 +VHL N3 C7 N4 110.895 1.58 +VHL N3 C7 H71 124.553 1.50 +VHL N4 C7 H71 124.553 1.50 +VHL N3 C9 C8 110.142 3.00 +VHL N3 C9 H91 124.507 2.79 +VHL C8 C9 H91 125.351 1.50 +VHL N4 C8 C9 110.142 3.00 +VHL N4 C8 H81 124.507 2.79 +VHL C9 C8 H81 125.351 1.50 +VHL C4 N1 C6 104.411 3.00 +VHL C4 N2 C5 104.411 3.00 +VHL C7 N3 C9 104.411 3.00 +VHL C7 N4 C8 104.411 3.00 +VHL C1 RE C2 88.27 1.47 +VHL C1 RE C3 88.27 1.47 +VHL C1 RE N1 95.77 2.49 +VHL C1 RE N3 95.77 2.49 +VHL C2 RE C3 88.63 1.54 +VHL C2 RE N1 173.68 2.61 +VHL C2 RE N3 95.44 2.71 +VHL C3 RE N1 95.44 2.71 +VHL C3 RE N3 173.68 2.61 +VHL N1 RE N3 80.29 4.28 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +VHL const_0 N2 C5 C6 N1 0.000 0.0 1 +VHL const_1 C5 C6 N1 C4 0.000 0.0 1 +VHL const_2 C6 C5 N2 C4 0.000 0.0 1 +VHL const_3 N1 C4 N2 C5 0.000 0.0 1 +VHL const_4 N2 C4 N1 C6 0.000 0.0 1 +VHL const_5 N4 C7 N3 C9 0.000 0.0 1 +VHL const_6 N3 C7 N4 C8 0.000 0.0 1 +VHL const_7 C8 C9 N3 C7 0.000 0.0 1 +VHL const_8 N4 C8 C9 N3 0.000 0.0 1 +VHL const_9 C9 C8 N4 C7 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +VHL plan-3 RE 0.060 +VHL plan-3 N1 0.060 +VHL plan-3 C4 0.060 +VHL plan-3 C6 0.060 +VHL plan-4 RE 0.060 +VHL plan-4 N3 0.060 +VHL plan-4 C7 0.060 +VHL plan-4 C9 0.060 +VHL plan-1 C4 0.020 +VHL plan-1 C5 0.020 +VHL plan-1 C6 0.020 +VHL plan-1 H41 0.020 +VHL plan-1 H51 0.020 +VHL plan-1 H61 0.020 +VHL plan-1 N1 0.020 +VHL plan-1 N2 0.020 +VHL plan-2 C7 0.020 +VHL plan-2 C8 0.020 +VHL plan-2 C9 0.020 +VHL plan-2 H71 0.020 +VHL plan-2 H81 0.020 +VHL plan-2 H91 0.020 +VHL plan-2 N3 0.020 +VHL plan-2 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VHL ring-1 C6 YES +VHL ring-1 C5 YES +VHL ring-1 C4 YES +VHL ring-1 N1 YES +VHL ring-1 N2 YES +VHL ring-2 C7 YES +VHL ring-2 C9 YES +VHL ring-2 C8 YES +VHL ring-2 N3 YES +VHL ring-2 N4 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VHL acedrg 311 'dictionary generator' +VHL 'acedrg_database' 12 'data source' +VHL rdkit 2019.09.1 'Chemoinformatics tool' +VHL servalcat 0.4.93 'optimization tool' +VHL metalCoord 0.1.63 'metal coordination analysis' diff --git a/v/VHR.cif b/v/VHR.cif new file mode 100644 index 000000000..2881e51ce --- /dev/null +++ b/v/VHR.cif @@ -0,0 +1,206 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +VHR VHR "Binuclear [FeFe], di(thiomethyl)amine, carbon monoxide, cyanide cluster (-CN form)" NON-POLYMER 22 17 . + +data_comp_VHR +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +VHR FE1 FE1 FE FE 7.00 -28.869 6.216 40.914 +VHR FE2 FE2 FE FE 8.00 -29.844 4.057 42.292 +VHR C1 C1 C CH2 0 -27.624 3.513 39.560 +VHR C2 C2 C CH2 0 -29.991 4.052 38.734 +VHR C3 C3 C C -2 -29.816 7.698 40.715 +VHR C4 C4 C C -1 -27.465 7.173 41.423 +VHR C5 C5 C C -2 -29.547 5.938 42.577 +VHR C7 C7 C C -2 -29.021 3.603 43.832 +VHR S1 S1 S S1 -1 -27.791 4.273 41.193 +VHR S2 S2 S S1 -1 -30.550 4.902 40.229 +VHR O3 O3 O O 0 -30.468 8.719 40.578 +VHR N4 N4 N NSP 0 -26.475 7.848 41.781 +VHR O5 O5 O O 0 -29.238 6.497 43.620 +VHR N6 N6 N NSP 0 -32.667 4.254 43.429 +VHR O7 O7 O O 0 -28.465 3.296 44.873 +VHR C6 C6 C C -1 -31.510 4.174 42.963 +VHR N1 N1 N N31 0 -28.937 3.080 39.058 +VHR C C C C -1 -30.129 2.191 41.886 +VHR N N N NSP 0 -30.314 0.983 41.623 +VHR H1 H1 H H 0 -27.236 4.159 38.947 +VHR H2 H2 H H 0 -27.035 2.744 39.629 +VHR H3 H3 H H 0 -30.745 3.590 38.333 +VHR H4 H4 H H 0 -29.649 4.709 38.105 +VHR H11 H11 H H 0 -28.825 2.488 38.351 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VHR C1 C(NCH)(H)2(S) +VHR C2 C(NCH)(H)2(S) +VHR C3 C(O) +VHR C4 C(N) +VHR C5 C(O) +VHR C7 C(O) +VHR S1 S(CHHN) +VHR S2 S(CHHN) +VHR O3 O(C) +VHR N4 N(C) +VHR O5 O(C) +VHR N6 N(C) +VHR O7 O(C) +VHR C6 C(N) +VHR N1 N(CHHS)2(H) +VHR C C(N) +VHR N N(C) +VHR H1 H(CHNS) +VHR H2 H(CHNS) +VHR H3 H(CHNS) +VHR H4 H(CHNS) +VHR H11 H(NCC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +VHR S2 FE1 SINGLE n 2.23 0.02 2.23 0.02 +VHR S2 FE2 SINGLE n 2.34 0.01 2.34 0.01 +VHR C3 FE1 SINGLE n 1.77 0.03 1.77 0.03 +VHR FE1 S1 SINGLE n 2.23 0.02 2.23 0.02 +VHR FE1 C4 SINGLE n 1.77 0.03 1.77 0.03 +VHR FE1 C5 SINGLE n 1.77 0.03 1.77 0.03 +VHR S1 FE2 SINGLE n 2.34 0.01 2.34 0.01 +VHR C FE2 SINGLE n 1.93 0.02 1.93 0.02 +VHR FE2 C5 SINGLE n 1.93 0.02 1.93 0.02 +VHR FE2 C6 SINGLE n 1.8 0.03 1.8 0.03 +VHR FE2 C7 SINGLE n 1.8 0.03 1.8 0.03 +VHR C2 N1 SINGLE n 1.464 0.0154 1.464 0.0154 +VHR C2 S2 SINGLE n 1.804 0.0166 1.804 0.0166 +VHR C1 N1 SINGLE n 1.464 0.0154 1.464 0.0154 +VHR C1 S1 SINGLE n 1.804 0.0166 1.804 0.0166 +VHR C3 O3 DOUBLE n 1.220 0.0200 1.220 0.0200 +VHR C N TRIPLE n 1.250 0.0200 1.250 0.0200 +VHR C4 N4 TRIPLE n 1.250 0.0200 1.250 0.0200 +VHR C5 O5 DOUBLE n 1.220 0.0200 1.220 0.0200 +VHR N6 C6 TRIPLE n 1.250 0.0200 1.250 0.0200 +VHR C7 O7 DOUBLE n 1.220 0.0200 1.220 0.0200 +VHR C1 H1 SINGLE n 1.092 0.0100 0.971 0.0160 +VHR C1 H2 SINGLE n 1.092 0.0100 0.971 0.0160 +VHR C2 H3 SINGLE n 1.092 0.0100 0.971 0.0160 +VHR C2 H4 SINGLE n 1.092 0.0100 0.971 0.0160 +VHR N1 H11 SINGLE n 1.018 0.0520 0.927 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +VHR FE1 S2 C2 109.47 5.0 +VHR FE1 S2 FE2 109.47 5.0 +VHR FE1 C3 O3 180.00 5.0 +VHR FE1 S1 C1 109.47 5.0 +VHR FE1 S1 FE2 109.47 5.0 +VHR FE1 C4 N4 180.00 5.0 +VHR FE1 C5 FE2 120.00 5.0 +VHR FE1 C5 O5 120.00 5.0 +VHR FE2 S2 C2 109.47 5.0 +VHR FE2 S1 C1 109.47 5.0 +VHR FE2 C N 180.00 5.0 +VHR FE2 C5 O5 120.00 5.0 +VHR FE2 C6 N6 180.00 5.0 +VHR FE2 C7 O7 180.00 5.0 +VHR N1 C1 S1 109.827 1.58 +VHR N1 C1 H1 109.540 1.50 +VHR N1 C1 H2 109.540 1.50 +VHR S1 C1 H1 109.084 1.50 +VHR S1 C1 H2 109.084 1.50 +VHR H1 C1 H2 109.363 2.15 +VHR N1 C2 S2 109.827 1.58 +VHR N1 C2 H3 109.540 1.50 +VHR N1 C2 H4 109.540 1.50 +VHR S2 C2 H3 109.084 1.50 +VHR S2 C2 H4 109.084 1.50 +VHR H3 C2 H4 109.363 2.15 +VHR C2 N1 C1 116.965 3.00 +VHR C2 N1 H11 110.745 3.00 +VHR C1 N1 H11 110.745 3.00 +VHR S2 FE1 C3 90.0 5.0 +VHR S2 FE1 S1 90.0 5.0 +VHR S2 FE1 C4 180.0 5.0 +VHR S2 FE1 C5 90.0 5.0 +VHR C3 FE1 S1 180.0 5.0 +VHR C3 FE1 C4 90.0 5.0 +VHR C3 FE1 C5 90.0 5.0 +VHR S1 FE1 C4 90.0 5.0 +VHR S1 FE1 C5 90.0 5.0 +VHR C4 FE1 C5 90.0 5.0 +VHR S2 FE2 S1 82.25 4.7 +VHR S2 FE2 C 91.32 3.03 +VHR S2 FE2 C5 91.32 3.03 +VHR S2 FE2 C6 90.27 2.87 +VHR S2 FE2 C7 171.97 2.56 +VHR S1 FE2 C 91.32 3.03 +VHR S1 FE2 C5 91.32 3.03 +VHR S1 FE2 C6 171.97 2.56 +VHR S1 FE2 C7 90.27 2.87 +VHR C FE2 C5 176.33 2.98 +VHR C FE2 C6 88.87 2.09 +VHR C FE2 C7 88.87 2.09 +VHR C5 FE2 C6 88.87 2.09 +VHR C5 FE2 C7 88.87 2.09 +VHR C6 FE2 C7 97.19 1.31 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +VHR sp3_sp3_1 S1 C1 N1 C2 180.000 10.0 3 +VHR sp3_sp3_2 S2 C2 N1 C1 -60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +VHR chir_1 N1 C2 C1 H11 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VHR acedrg 311 'dictionary generator' +VHR 'acedrg_database' 12 'data source' +VHR rdkit 2019.09.1 'Chemoinformatics tool' +VHR servalcat 0.4.93 'optimization tool' +VHR metalCoord 0.1.63 'metal coordination analysis' diff --git a/v/VJL.cif b/v/VJL.cif new file mode 100644 index 000000000..223f339e4 --- /dev/null +++ b/v/VJL.cif @@ -0,0 +1,629 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +VJL VJL "Co-linked Tetra-amido macrocyclic ligand" NON-POLYMER 80 43 . + +data_comp_VJL +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +VJL CO1 CO1 CO CO 4.00 6.892 -2.344 -8.705 +VJL C13 C13 C CR16 0 10.106 -4.670 -5.646 +VJL C15 C15 C CR6 0 8.690 -3.786 -7.382 +VJL C20 C20 C CH3 0 3.889 -2.414 -8.342 +VJL C21 C21 C CH3 0 3.762 -0.284 -7.012 +VJL C24 C24 C CH3 0 8.924 0.472 -9.135 +VJL C11 C11 C C 0 9.452 -4.412 -3.170 +VJL C12 C12 C CR6 0 9.225 -4.235 -4.656 +VJL C14 C14 C CR16 0 9.835 -4.476 -6.985 +VJL C18 C18 C C 0 5.502 -2.106 -6.467 +VJL C23 C23 C CT 0 7.448 0.427 -9.593 +VJL C25 C25 C CH3 0 7.030 1.818 -10.122 +VJL O3 O3 O O 0 5.141 -2.218 -5.329 +VJL O6 O6 O O 0 9.419 -4.765 -10.178 +VJL N7 N7 N N -1 8.288 -3.511 -8.707 +VJL N4 N4 N N -1 6.666 -2.651 -6.920 +VJL N6 N6 N N -1 7.565 -1.884 -10.297 +VJL N5 N5 N N -1 5.741 -0.937 -8.486 +VJL O4 O4 O O 0 6.636 0.806 -7.370 +VJL O5 O5 O O 0 7.124 -0.328 -11.870 +VJL C16 C16 C CR6 0 7.790 -3.333 -6.407 +VJL C27 C27 C CT 0 7.978 -3.055 -11.094 +VJL C30 C30 C C 0 8.656 -3.863 -9.972 +VJL C19 C19 C CT 0 4.691 -1.381 -7.551 +VJL C17 C17 C CR16 0 8.080 -3.545 -5.050 +VJL C22 C22 C C 0 6.546 0.134 -8.376 +VJL C29 C29 C CH3 0 6.713 -3.791 -11.538 +VJL C26 C26 C C 0 7.332 -0.627 -10.717 +VJL C28 C28 C CH3 0 8.945 -2.821 -12.259 +VJL N3 N3 N NH1 0 10.708 -4.609 -2.729 +VJL C10 C10 C CH2 0 11.052 -4.957 -1.351 +VJL C9 C9 C CH2 0 11.094 -3.747 -0.407 +VJL C8 C8 C CH2 0 12.222 -2.749 -0.663 +VJL C6 C6 C CH2 0 12.338 -1.606 0.353 +VJL C5 C5 C CH1 0 13.605 -0.748 0.267 +VJL C2 C2 C CH1 0 13.660 0.622 1.030 +VJL N1 N1 N NH1 0 13.200 0.611 2.403 +VJL C1 C1 C CR5 0 14.125 1.033 3.285 +VJL O1 O1 O O 0 13.967 1.148 4.510 +VJL N2 N2 N NH1 0 15.251 1.313 2.604 +VJL C3 C3 C CH1 0 15.151 1.023 1.190 +VJL C4 C4 C CH2 0 16.041 -0.142 0.754 +VJL S1 S1 S S2 0 15.056 -1.621 0.933 +VJL O2 O2 O O 0 8.497 -4.338 -2.386 +VJL H1 H1 H H 0 10.884 -5.141 -5.404 +VJL H2 H2 H H 0 4.487 -3.124 -8.638 +VJL H3 H3 H H 0 3.483 -1.993 -9.122 +VJL H4 H4 H H 0 3.190 -2.800 -7.783 +VJL H5 H5 H H 0 3.034 -0.680 -6.498 +VJL H6 H6 H H 0 3.393 0.231 -7.753 +VJL H7 H7 H H 0 4.270 0.309 -6.432 +VJL H8 H8 H H 0 9.502 0.639 -9.901 +VJL H9 H9 H H 0 9.166 -0.379 -8.728 +VJL H10 H10 H H 0 9.047 1.182 -8.478 +VJL H11 H11 H H 0 10.443 -4.789 -7.645 +VJL H12 H12 H H 0 7.091 2.478 -9.407 +VJL H13 H13 H H 0 6.112 1.778 -10.445 +VJL H14 H14 H H 0 7.616 2.084 -10.855 +VJL H15 H15 H H 0 7.472 -3.225 -4.411 +VJL H16 H16 H H 0 6.237 -3.266 -12.208 +VJL H17 H17 H H 0 6.136 -3.919 -10.763 +VJL H18 H18 H H 0 6.945 -4.660 -11.912 +VJL H19 H19 H H 0 9.245 -3.675 -12.621 +VJL H20 H20 H H 0 9.715 -2.325 -11.928 +VJL H21 H21 H H 0 8.512 -2.307 -12.965 +VJL H22 H22 H H 0 11.390 -4.496 -3.250 +VJL H23 H23 H H 0 11.926 -5.399 -1.345 +VJL H24 H24 H H 0 10.396 -5.599 -1.011 +VJL H25 H25 H H 0 11.172 -4.076 0.515 +VJL H26 H26 H H 0 10.238 -3.270 -0.472 +VJL H27 H27 H H 0 12.093 -2.361 -1.556 +VJL H28 H28 H H 0 13.072 -3.243 -0.686 +VJL H29 H29 H H 0 12.290 -1.986 1.256 +VJL H30 H30 H H 0 11.560 -1.019 0.244 +VJL H31 H31 H H 0 13.779 -0.560 -0.701 +VJL H32 H32 H H 0 13.173 1.314 0.523 +VJL H33 H33 H H 0 12.410 0.374 2.656 +VJL H34 H34 H H 0 15.954 1.633 2.988 +VJL H35 H35 H H 0 15.354 1.831 0.662 +VJL H36 H36 H H 0 16.325 -0.026 -0.187 +VJL H37 H37 H H 0 16.849 -0.192 1.324 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VJL C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +VJL C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NC){1|C<3>,2|H<1>} +VJL C20 C(CCCN)(H)3 +VJL C21 C(CCCN)(H)3 +VJL C24 C(CC3)(H)3 +VJL C11 C(C[6a]C[6a]2)(NCH)(O) +VJL C12 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,1|H<1>,1|N<2>} +VJL C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|N<2>,2|C<3>} +VJL C18 C(NC[6a])(CCCN)(O) +VJL C23 C(CH3)2(CNO)2 +VJL C25 C(CC3)(H)3 +VJL O3 O(CCN) +VJL O6 O(CCN) +VJL N7 N(C[6a]C[6a]2)(CCO) +VJL N4 N(C[6a]C[6a]2)(CCO) +VJL N6 N(CC3)(CCO) +VJL N5 N(CC3)(CCO) +VJL O4 O(CCN) +VJL O5 O(CCN) +VJL C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NC){1|H<1>,2|C<3>} +VJL C27 C(CH3)2(CNO)(NC) +VJL C30 C(NC[6a])(CCCN)(O) +VJL C19 C(CH3)2(CNO)(NC) +VJL C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<2>} +VJL C22 C(CC3)(NC)(O) +VJL C29 C(CCCN)(H)3 +VJL C26 C(CC3)(NC)(O) +VJL C28 C(CCCN)(H)3 +VJL N3 N(CC[6a]O)(CCHH)(H) +VJL C10 C(CCHH)(NCH)(H)2 +VJL C9 C(CCHH)(CHHN)(H)2 +VJL C8 C(CC[5]HH)(CCHH)(H)2 +VJL C6 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +VJL C5 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +VJL C2 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +VJL N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +VJL C1 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +VJL O1 O(C[5]N[5]2) +VJL N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +VJL C3 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +VJL C4 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +VJL S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +VJL O2 O(CC[6a]N) +VJL H1 H(C[6a]C[6a]2) +VJL H2 H(CCHH) +VJL H3 H(CCHH) +VJL H4 H(CCHH) +VJL H5 H(CCHH) +VJL H6 H(CCHH) +VJL H7 H(CCHH) +VJL H8 H(CCHH) +VJL H9 H(CCHH) +VJL H10 H(CCHH) +VJL H11 H(C[6a]C[6a]2) +VJL H12 H(CCHH) +VJL H13 H(CCHH) +VJL H14 H(CCHH) +VJL H15 H(C[6a]C[6a]2) +VJL H16 H(CCHH) +VJL H17 H(CCHH) +VJL H18 H(CCHH) +VJL H19 H(CCHH) +VJL H20 H(CCHH) +VJL H21 H(CCHH) +VJL H22 H(NCC) +VJL H23 H(CCHN) +VJL H24 H(CCHN) +VJL H25 H(CCCH) +VJL H26 H(CCCH) +VJL H27 H(CCCH) +VJL H28 H(CCCH) +VJL H29 H(CC[5]CH) +VJL H30 H(CC[5]CH) +VJL H31 H(C[5]C[5,5]S[5]C) +VJL H32 H(C[5,5]C[5,5]C[5]N[5]) +VJL H33 H(N[5]C[5,5]C[5]) +VJL H34 H(N[5]C[5,5]C[5]) +VJL H35 H(C[5,5]C[5,5]C[5]N[5]) +VJL H36 H(C[5]C[5,5]S[5]H) +VJL H37 H(C[5]C[5,5]S[5]H) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +VJL N6 CO1 SINGLE n 1.87 0.05 1.87 0.05 +VJL CO1 N7 SINGLE n 1.87 0.05 1.87 0.05 +VJL CO1 N5 SINGLE n 1.87 0.05 1.87 0.05 +VJL CO1 N4 SINGLE n 1.87 0.05 1.87 0.05 +VJL C27 C28 SINGLE n 1.524 0.0110 1.524 0.0110 +VJL C27 C29 SINGLE n 1.524 0.0110 1.524 0.0110 +VJL O5 C26 DOUBLE n 1.203 0.0145 1.203 0.0145 +VJL N6 C27 SINGLE n 1.468 0.0100 1.468 0.0100 +VJL C27 C30 SINGLE n 1.533 0.0111 1.533 0.0111 +VJL N6 C26 SINGLE n 1.337 0.0100 1.337 0.0100 +VJL C23 C26 SINGLE n 1.528 0.0108 1.528 0.0108 +VJL O6 C30 DOUBLE n 1.197 0.0120 1.197 0.0120 +VJL N7 C30 SINGLE n 1.357 0.0196 1.357 0.0196 +VJL C23 C25 SINGLE n 1.537 0.0100 1.537 0.0100 +VJL C23 C22 SINGLE n 1.528 0.0108 1.528 0.0108 +VJL C24 C23 SINGLE n 1.537 0.0100 1.537 0.0100 +VJL C15 N7 SINGLE n 1.410 0.0100 1.410 0.0100 +VJL N5 C22 SINGLE n 1.337 0.0100 1.337 0.0100 +VJL N5 C19 SINGLE n 1.468 0.0100 1.468 0.0100 +VJL O4 C22 DOUBLE n 1.203 0.0145 1.203 0.0145 +VJL C20 C19 SINGLE n 1.524 0.0110 1.524 0.0110 +VJL C15 C14 SINGLE y 1.395 0.0100 1.395 0.0100 +VJL C15 C16 DOUBLE y 1.404 0.0100 1.404 0.0100 +VJL C13 C14 DOUBLE y 1.379 0.0100 1.379 0.0100 +VJL C21 C19 SINGLE n 1.524 0.0110 1.524 0.0110 +VJL C18 C19 SINGLE n 1.533 0.0111 1.533 0.0111 +VJL N4 C16 SINGLE n 1.410 0.0100 1.410 0.0100 +VJL C18 N4 SINGLE n 1.357 0.0196 1.357 0.0196 +VJL C16 C17 SINGLE y 1.408 0.0200 1.408 0.0200 +VJL C18 O3 DOUBLE n 1.197 0.0120 1.197 0.0120 +VJL C13 C12 SINGLE y 1.389 0.0100 1.389 0.0100 +VJL C12 C17 DOUBLE y 1.390 0.0100 1.390 0.0100 +VJL C11 C12 SINGLE n 1.501 0.0108 1.501 0.0108 +VJL C11 O2 DOUBLE n 1.230 0.0143 1.230 0.0143 +VJL C11 N3 SINGLE n 1.337 0.0100 1.337 0.0100 +VJL N3 C10 SINGLE n 1.457 0.0100 1.457 0.0100 +VJL C10 C9 SINGLE n 1.521 0.0200 1.521 0.0200 +VJL C9 C8 SINGLE n 1.524 0.0100 1.524 0.0100 +VJL C8 C6 SINGLE n 1.530 0.0100 1.530 0.0100 +VJL C6 C5 SINGLE n 1.519 0.0178 1.519 0.0178 +VJL C5 S1 SINGLE n 1.818 0.0148 1.818 0.0148 +VJL C5 C2 SINGLE n 1.556 0.0200 1.556 0.0200 +VJL C4 S1 SINGLE n 1.787 0.0200 1.787 0.0200 +VJL C3 C4 SINGLE n 1.529 0.0100 1.529 0.0100 +VJL C2 C3 SINGLE n 1.547 0.0194 1.547 0.0194 +VJL C2 N1 SINGLE n 1.446 0.0100 1.446 0.0100 +VJL N2 C3 SINGLE n 1.447 0.0100 1.447 0.0100 +VJL N1 C1 SINGLE n 1.346 0.0100 1.346 0.0100 +VJL C1 N2 SINGLE n 1.346 0.0100 1.346 0.0100 +VJL C1 O1 DOUBLE n 1.240 0.0100 1.240 0.0100 +VJL C13 H1 SINGLE n 1.085 0.0150 0.942 0.0169 +VJL C20 H2 SINGLE n 1.092 0.0100 0.974 0.0130 +VJL C20 H3 SINGLE n 1.092 0.0100 0.974 0.0130 +VJL C20 H4 SINGLE n 1.092 0.0100 0.974 0.0130 +VJL C21 H5 SINGLE n 1.092 0.0100 0.974 0.0130 +VJL C21 H6 SINGLE n 1.092 0.0100 0.974 0.0130 +VJL C21 H7 SINGLE n 1.092 0.0100 0.974 0.0130 +VJL C24 H8 SINGLE n 1.092 0.0100 0.974 0.0130 +VJL C24 H9 SINGLE n 1.092 0.0100 0.974 0.0130 +VJL C24 H10 SINGLE n 1.092 0.0100 0.974 0.0130 +VJL C14 H11 SINGLE n 1.085 0.0150 0.950 0.0100 +VJL C25 H12 SINGLE n 1.092 0.0100 0.974 0.0130 +VJL C25 H13 SINGLE n 1.092 0.0100 0.974 0.0130 +VJL C25 H14 SINGLE n 1.092 0.0100 0.974 0.0130 +VJL C17 H15 SINGLE n 1.085 0.0150 0.940 0.0194 +VJL C29 H16 SINGLE n 1.092 0.0100 0.974 0.0130 +VJL C29 H17 SINGLE n 1.092 0.0100 0.974 0.0130 +VJL C29 H18 SINGLE n 1.092 0.0100 0.974 0.0130 +VJL C28 H19 SINGLE n 1.092 0.0100 0.974 0.0130 +VJL C28 H20 SINGLE n 1.092 0.0100 0.974 0.0130 +VJL C28 H21 SINGLE n 1.092 0.0100 0.974 0.0130 +VJL N3 H22 SINGLE n 1.013 0.0120 0.868 0.0200 +VJL C10 H23 SINGLE n 1.092 0.0100 0.979 0.0175 +VJL C10 H24 SINGLE n 1.092 0.0100 0.979 0.0175 +VJL C9 H25 SINGLE n 1.092 0.0100 0.982 0.0161 +VJL C9 H26 SINGLE n 1.092 0.0100 0.982 0.0161 +VJL C8 H27 SINGLE n 1.092 0.0100 0.982 0.0163 +VJL C8 H28 SINGLE n 1.092 0.0100 0.982 0.0163 +VJL C6 H29 SINGLE n 1.092 0.0100 0.980 0.0163 +VJL C6 H30 SINGLE n 1.092 0.0100 0.980 0.0163 +VJL C5 H31 SINGLE n 1.092 0.0100 1.000 0.0100 +VJL C2 H32 SINGLE n 1.092 0.0100 0.987 0.0184 +VJL N1 H33 SINGLE n 1.013 0.0120 0.863 0.0172 +VJL N2 H34 SINGLE n 1.013 0.0120 0.863 0.0172 +VJL C3 H35 SINGLE n 1.092 0.0100 0.987 0.0184 +VJL C4 H36 SINGLE n 1.092 0.0100 0.990 0.0100 +VJL C4 H37 SINGLE n 1.092 0.0100 0.990 0.0100 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +VJL CO1 N6 C27 118.8675 5.0 +VJL CO1 N6 C26 118.8675 5.0 +VJL CO1 N7 C30 116.6550 5.0 +VJL CO1 N7 C15 116.6550 5.0 +VJL CO1 N5 C22 118.8675 5.0 +VJL CO1 N5 C19 118.8675 5.0 +VJL CO1 N4 C16 116.6550 5.0 +VJL CO1 N4 C18 116.6550 5.0 +VJL C14 C13 C12 120.899 1.50 +VJL C14 C13 H1 119.336 1.50 +VJL C12 C13 H1 119.765 1.50 +VJL N7 C15 C14 120.601 3.00 +VJL N7 C15 C16 120.093 3.00 +VJL C14 C15 C16 119.306 1.97 +VJL C19 C20 H2 109.155 3.00 +VJL C19 C20 H3 109.155 3.00 +VJL C19 C20 H4 109.155 3.00 +VJL H2 C20 H3 109.381 1.55 +VJL H2 C20 H4 109.381 1.55 +VJL H3 C20 H4 109.381 1.55 +VJL C19 C21 H5 109.155 3.00 +VJL C19 C21 H6 109.155 3.00 +VJL C19 C21 H7 109.155 3.00 +VJL H5 C21 H6 109.381 1.55 +VJL H5 C21 H7 109.381 1.55 +VJL H6 C21 H7 109.381 1.55 +VJL C23 C24 H8 109.475 1.50 +VJL C23 C24 H9 109.475 1.50 +VJL C23 C24 H10 109.475 1.50 +VJL H8 C24 H9 109.371 1.86 +VJL H8 C24 H10 109.371 1.86 +VJL H9 C24 H10 109.371 1.86 +VJL C12 C11 O2 120.935 1.50 +VJL C12 C11 N3 116.944 1.50 +VJL O2 C11 N3 122.121 1.50 +VJL C13 C12 C17 119.583 1.50 +VJL C13 C12 C11 120.487 3.00 +VJL C17 C12 C11 119.930 3.00 +VJL C15 C14 C13 120.482 1.50 +VJL C15 C14 H11 119.358 1.50 +VJL C13 C14 H11 120.160 1.50 +VJL C19 C18 N4 118.460 3.00 +VJL C19 C18 O3 120.692 1.81 +VJL N4 C18 O3 120.848 1.50 +VJL C26 C23 C25 108.972 3.00 +VJL C26 C23 C22 107.129 3.00 +VJL C26 C23 C24 108.972 3.00 +VJL C25 C23 C22 108.972 3.00 +VJL C25 C23 C24 108.910 1.50 +VJL C22 C23 C24 108.972 3.00 +VJL C23 C25 H12 109.475 1.50 +VJL C23 C25 H13 109.475 1.50 +VJL C23 C25 H14 109.475 1.50 +VJL H12 C25 H13 109.371 1.86 +VJL H12 C25 H14 109.371 1.86 +VJL H13 C25 H14 109.371 1.86 +VJL C30 N7 C15 126.690 3.00 +VJL C16 N4 C18 126.690 3.00 +VJL C27 N6 C26 122.265 1.50 +VJL C22 N5 C19 122.265 1.50 +VJL C15 C16 N4 120.339 3.00 +VJL C15 C16 C17 118.814 1.50 +VJL N4 C16 C17 120.847 3.00 +VJL C28 C27 C29 111.149 1.50 +VJL C28 C27 N6 109.463 3.00 +VJL C28 C27 C30 111.339 3.00 +VJL C29 C27 N6 109.463 3.00 +VJL C29 C27 C30 111.339 3.00 +VJL N6 C27 C30 110.245 3.00 +VJL C27 C30 O6 120.692 1.81 +VJL C27 C30 N7 118.460 3.00 +VJL O6 C30 N7 120.848 1.50 +VJL N5 C19 C20 109.463 3.00 +VJL N5 C19 C21 109.463 3.00 +VJL N5 C19 C18 110.245 3.00 +VJL C20 C19 C21 111.149 1.50 +VJL C20 C19 C18 111.339 3.00 +VJL C21 C19 C18 111.339 3.00 +VJL C16 C17 C12 120.916 1.50 +VJL C16 C17 H15 118.721 1.50 +VJL C12 C17 H15 120.363 1.50 +VJL C23 C22 N5 115.006 3.00 +VJL C23 C22 O4 122.230 3.00 +VJL N5 C22 O4 122.764 3.00 +VJL C27 C29 H16 109.155 3.00 +VJL C27 C29 H17 109.155 3.00 +VJL C27 C29 H18 109.155 3.00 +VJL H16 C29 H17 109.381 1.55 +VJL H16 C29 H18 109.381 1.55 +VJL H17 C29 H18 109.381 1.55 +VJL O5 C26 N6 122.764 3.00 +VJL O5 C26 C23 122.230 3.00 +VJL N6 C26 C23 115.006 3.00 +VJL C27 C28 H19 109.155 3.00 +VJL C27 C28 H20 109.155 3.00 +VJL C27 C28 H21 109.155 3.00 +VJL H19 C28 H20 109.381 1.55 +VJL H19 C28 H21 109.381 1.55 +VJL H20 C28 H21 109.381 1.55 +VJL C11 N3 C10 122.183 1.75 +VJL C11 N3 H22 119.612 3.00 +VJL C10 N3 H22 118.205 3.00 +VJL N3 C10 C9 112.335 1.50 +VJL N3 C10 H23 109.047 1.50 +VJL N3 C10 H24 109.047 1.50 +VJL C9 C10 H23 109.172 2.35 +VJL C9 C10 H24 109.172 2.35 +VJL H23 C10 H24 107.932 1.94 +VJL C10 C9 C8 113.101 3.00 +VJL C10 C9 H25 108.991 1.50 +VJL C10 C9 H26 108.991 1.50 +VJL C8 C9 H25 108.791 1.50 +VJL C8 C9 H26 108.791 1.50 +VJL H25 C9 H26 107.958 2.23 +VJL C9 C8 C6 114.153 3.00 +VJL C9 C8 H27 108.791 1.50 +VJL C9 C8 H28 108.791 1.50 +VJL C6 C8 H27 109.093 1.50 +VJL C6 C8 H28 109.093 1.50 +VJL H27 C8 H28 107.572 1.94 +VJL C8 C6 C5 114.367 3.00 +VJL C8 C6 H29 108.645 1.50 +VJL C8 C6 H30 108.645 1.50 +VJL C5 C6 H29 108.636 1.50 +VJL C5 C6 H30 108.636 1.50 +VJL H29 C6 H30 107.591 1.50 +VJL C6 C5 S1 112.468 3.00 +VJL C6 C5 C2 115.638 3.00 +VJL C6 C5 H31 107.958 1.50 +VJL S1 C5 C2 104.439 3.00 +VJL S1 C5 H31 107.905 1.50 +VJL C2 C5 H31 108.008 1.50 +VJL C5 C2 C3 108.461 1.50 +VJL C5 C2 N1 114.000 3.00 +VJL C5 C2 H32 110.742 1.50 +VJL C3 C2 N1 102.833 1.50 +VJL C3 C2 H32 110.728 1.50 +VJL N1 C2 H32 110.185 1.50 +VJL C2 N1 C1 113.758 1.58 +VJL C2 N1 H33 124.258 3.00 +VJL C1 N1 H33 121.984 3.00 +VJL N1 C1 N2 108.208 1.50 +VJL N1 C1 O1 125.896 1.55 +VJL N2 C1 O1 125.896 1.55 +VJL C3 N2 C1 113.758 1.58 +VJL C3 N2 H34 124.258 3.00 +VJL C1 N2 H34 121.984 3.00 +VJL C4 C3 C2 108.476 3.00 +VJL C4 C3 N2 114.000 3.00 +VJL C4 C3 H35 110.608 1.50 +VJL C2 C3 N2 102.833 1.50 +VJL C2 C3 H35 110.728 1.50 +VJL N2 C3 H35 110.185 1.50 +VJL S1 C4 C3 106.405 3.00 +VJL S1 C4 H36 110.460 1.50 +VJL S1 C4 H37 110.460 1.50 +VJL C3 C4 H36 110.391 1.50 +VJL C3 C4 H37 110.391 1.50 +VJL H36 C4 H37 108.555 1.50 +VJL C5 S1 C4 89.912 3.00 +VJL N4 CO1 N6 180.0 9.02 +VJL N4 CO1 N5 90.06 6.12 +VJL N4 CO1 N7 90.06 6.12 +VJL N6 CO1 N5 90.06 6.12 +VJL N6 CO1 N7 90.06 6.12 +VJL N5 CO1 N7 180.0 9.02 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +VJL const_0 C11 C12 C13 C14 180.000 0.0 1 +VJL const_1 C12 C13 C14 C15 0.000 0.0 1 +VJL sp2_sp2_1 C27 C30 N7 C15 180.000 5.0 2 +VJL sp2_sp2_2 C15 C16 N4 C18 180.000 5.0 2 +VJL sp2_sp3_1 C26 N6 C27 C28 0.000 20.0 6 +VJL sp2_sp2_3 O5 C26 N6 C27 180.000 5.0 2 +VJL sp2_sp3_2 C22 N5 C19 C20 0.000 20.0 6 +VJL sp2_sp2_4 C23 C22 N5 C19 180.000 5.0 2 +VJL const_2 N4 C16 C17 C12 180.000 0.0 1 +VJL sp2_sp2_5 C14 C15 N7 C30 180.000 5.0 2 +VJL const_3 N7 C15 C16 N4 0.000 0.0 1 +VJL const_4 C13 C14 C15 N7 180.000 0.0 1 +VJL sp2_sp3_3 O6 C30 C27 C28 120.000 20.0 6 +VJL sp3_sp3_1 C28 C27 C29 H16 -60.000 10.0 3 +VJL sp3_sp3_2 C29 C27 C28 H19 -60.000 10.0 3 +VJL sp2_sp3_4 C11 N3 C10 C9 120.000 20.0 6 +VJL sp3_sp3_3 N3 C10 C9 C8 180.000 10.0 3 +VJL sp3_sp3_4 N5 C19 C20 H2 60.000 10.0 3 +VJL sp3_sp3_5 C6 C8 C9 C10 180.000 10.0 3 +VJL sp3_sp3_6 C5 C6 C8 C9 180.000 10.0 3 +VJL sp3_sp3_7 S1 C5 C6 C8 180.000 10.0 3 +VJL sp3_sp3_8 C3 C2 C5 C6 -60.000 10.0 3 +VJL sp3_sp3_9 C6 C5 S1 C4 -60.000 10.0 3 +VJL sp2_sp3_5 C1 N1 C2 C5 120.000 20.0 6 +VJL sp3_sp3_10 C5 C2 C3 C4 60.000 10.0 3 +VJL sp2_sp2_6 O1 C1 N1 C2 180.000 5.0 1 +VJL sp2_sp2_7 O1 C1 N2 C3 180.000 5.0 1 +VJL sp2_sp3_6 C1 N2 C3 C4 120.000 20.0 6 +VJL sp3_sp3_11 C2 C3 C4 S1 60.000 10.0 3 +VJL sp3_sp3_12 N5 C19 C21 H5 180.000 10.0 3 +VJL sp3_sp3_13 C3 C4 S1 C5 -60.000 10.0 3 +VJL sp3_sp3_14 C26 C23 C24 H8 60.000 10.0 3 +VJL sp2_sp2_8 O2 C11 N3 C10 0.000 5.0 2 +VJL sp2_sp2_9 O2 C11 C12 C13 0.000 5.0 2 +VJL const_5 C11 C12 C17 C16 180.000 0.0 1 +VJL sp2_sp2_10 C19 C18 N4 C16 180.000 5.0 2 +VJL sp2_sp3_7 N4 C18 C19 N5 0.000 20.0 6 +VJL sp3_sp3_15 C26 C23 C25 H12 180.000 10.0 3 +VJL sp2_sp3_8 N5 C22 C23 C26 120.000 20.0 6 +VJL sp2_sp3_9 O5 C26 C23 C25 120.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +VJL chir_1 C23 C22 C26 C25 both +VJL chir_2 C27 N6 C30 C28 both +VJL chir_3 C19 N5 C18 C20 both +VJL chir_4 C5 S1 C2 C6 positive +VJL chir_5 C2 N1 C5 C3 positive +VJL chir_6 C3 N2 C4 C2 negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +VJL plan-11 CO1 0.060 +VJL plan-11 N6 0.060 +VJL plan-11 C27 0.060 +VJL plan-11 C26 0.060 +VJL plan-12 CO1 0.060 +VJL plan-12 N7 0.060 +VJL plan-12 C30 0.060 +VJL plan-12 C15 0.060 +VJL plan-13 CO1 0.060 +VJL plan-13 N5 0.060 +VJL plan-13 C22 0.060 +VJL plan-13 C19 0.060 +VJL plan-14 CO1 0.060 +VJL plan-14 N4 0.060 +VJL plan-14 C16 0.060 +VJL plan-14 C18 0.060 +VJL plan-1 C11 0.020 +VJL plan-1 C12 0.020 +VJL plan-1 C13 0.020 +VJL plan-1 C14 0.020 +VJL plan-1 C15 0.020 +VJL plan-1 C16 0.020 +VJL plan-1 C17 0.020 +VJL plan-1 H1 0.020 +VJL plan-1 H11 0.020 +VJL plan-1 H15 0.020 +VJL plan-1 N4 0.020 +VJL plan-1 N7 0.020 +VJL plan-2 C11 0.020 +VJL plan-2 C12 0.020 +VJL plan-2 N3 0.020 +VJL plan-2 O2 0.020 +VJL plan-3 C18 0.020 +VJL plan-3 C19 0.020 +VJL plan-3 N4 0.020 +VJL plan-3 O3 0.020 +VJL plan-4 C27 0.020 +VJL plan-4 C30 0.020 +VJL plan-4 N7 0.020 +VJL plan-4 O6 0.020 +VJL plan-5 C22 0.020 +VJL plan-5 C23 0.020 +VJL plan-5 N5 0.020 +VJL plan-5 O4 0.020 +VJL plan-6 C23 0.020 +VJL plan-6 C26 0.020 +VJL plan-6 N6 0.020 +VJL plan-6 O5 0.020 +VJL plan-7 C10 0.020 +VJL plan-7 C11 0.020 +VJL plan-7 H22 0.020 +VJL plan-7 N3 0.020 +VJL plan-8 C1 0.020 +VJL plan-8 C2 0.020 +VJL plan-8 H33 0.020 +VJL plan-8 N1 0.020 +VJL plan-9 C1 0.020 +VJL plan-9 N1 0.020 +VJL plan-9 N2 0.020 +VJL plan-9 O1 0.020 +VJL plan-10 C1 0.020 +VJL plan-10 C3 0.020 +VJL plan-10 H34 0.020 +VJL plan-10 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VJL ring-1 C13 YES +VJL ring-1 C15 YES +VJL ring-1 C12 YES +VJL ring-1 C14 YES +VJL ring-1 C16 YES +VJL ring-1 C17 YES +VJL ring-2 C5 NO +VJL ring-2 C2 NO +VJL ring-2 C3 NO +VJL ring-2 C4 NO +VJL ring-2 S1 NO +VJL ring-3 C2 NO +VJL ring-3 N1 NO +VJL ring-3 C1 NO +VJL ring-3 N2 NO +VJL ring-3 C3 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VJL acedrg 311 'dictionary generator' +VJL 'acedrg_database' 12 'data source' +VJL rdkit 2019.09.1 'Chemoinformatics tool' +VJL servalcat 0.4.93 'optimization tool' +VJL metalCoord 0.1.63 'metal coordination analysis' diff --git a/v/VKZ.cif b/v/VKZ.cif new file mode 100644 index 000000000..7569878b9 --- /dev/null +++ b/v/VKZ.cif @@ -0,0 +1,523 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +VKZ VKZ . NON-POLYMER 63 33 . + +data_comp_VKZ +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +VKZ IR1 IR1 IR IR 3.00 -3.496 1.042 20.572 +VKZ O1 O1 O O 0 -0.920 11.379 20.294 +VKZ C13 C13 C CR5 -1 -5.532 1.736 20.853 +VKZ C14 C14 C CR5 0 -4.861 1.692 22.118 +VKZ C21 C21 C CH3 0 -4.583 2.823 23.072 +VKZ C15 C15 C CR5 0 -4.469 0.340 22.365 +VKZ C20 C20 C CH3 0 -3.737 -0.097 23.606 +VKZ C16 C16 C CR5 0 -4.906 -0.458 21.257 +VKZ C19 C19 C CH3 0 -4.751 -1.940 21.046 +VKZ C22 C22 C CH3 0 -6.158 2.922 20.169 +VKZ C17 C17 C CR5 0 -5.559 0.408 20.326 +VKZ C18 C18 C CH3 0 -6.185 -0.013 19.023 +VKZ CL1 CL1 CL CL -1 -2.978 0.561 18.267 +VKZ N1 N1 N NRD6 1 -1.519 0.258 20.931 +VKZ C1 C1 C CR16 0 -1.197 -1.012 21.223 +VKZ C2 C2 C CR16 0 0.076 -1.430 21.488 +VKZ C5 C5 C CR6 0 -0.525 1.154 20.893 +VKZ N4 N4 N NH2 0 2.416 -0.873 21.698 +VKZ C3 C3 C CR6 0 1.117 -0.507 21.445 +VKZ C4 C4 C CR16 0 0.796 0.812 21.135 +VKZ S1 S1 S S3 0 -0.530 10.474 19.264 +VKZ C10 C10 C CR6 0 -1.237 8.899 19.654 +VKZ O2 O2 O O 0 0.860 10.275 19.013 +VKZ C11 C11 C CR16 0 -0.468 7.933 20.288 +VKZ C12 C12 C CR16 0 -1.030 6.708 20.593 +VKZ C9 C9 C CR16 0 -2.563 8.636 19.340 +VKZ C8 C8 C CR16 0 -3.106 7.404 19.651 +VKZ C23 C23 C CH2 0 -2.687 3.970 19.611 +VKZ C24 C24 C CH2 0 -2.963 5.072 20.621 +VKZ N3 N3 N N32 0 -1.171 11.014 17.898 +VKZ C7 C7 C CR6 0 -2.355 6.417 20.281 +VKZ N2 N2 N N -1 -2.192 2.750 20.245 +VKZ C6 C6 C C 0 -0.901 2.570 20.541 +VKZ O3 O3 O O 0 -0.032 3.450 20.476 +VKZ H1 H1 H H 0 -4.944 2.610 23.948 +VKZ H2 H2 H H 0 -4.996 3.640 22.754 +VKZ H3 H3 H H 0 -3.625 2.960 23.145 +VKZ H4 H4 H H 0 -3.617 -1.059 23.605 +VKZ H5 H5 H H 0 -4.249 0.152 24.393 +VKZ H6 H6 H H 0 -2.866 0.331 23.639 +VKZ H7 H7 H H 0 -5.611 -2.333 20.826 +VKZ H8 H8 H H 0 -4.411 -2.361 21.850 +VKZ H9 H9 H H 0 -4.130 -2.100 20.317 +VKZ H10 H10 H H 0 -5.877 2.951 19.240 +VKZ H11 H11 H H 0 -5.885 3.744 20.604 +VKZ H12 H12 H H 0 -7.125 2.846 20.208 +VKZ H13 H13 H H 0 -5.708 -0.772 18.651 +VKZ H14 H14 H H 0 -6.147 0.714 18.382 +VKZ H15 H15 H H 0 -7.112 -0.260 19.173 +VKZ H16 H16 H H 0 -1.885 -1.650 21.261 +VKZ H17 H17 H H 0 0.251 -2.329 21.693 +VKZ H18 H18 H H 0 3.063 -0.274 21.665 +VKZ H19 H19 H H 0 2.611 -1.710 21.894 +VKZ H20 H20 H H 0 1.477 1.462 21.098 +VKZ H21 H21 H H 0 0.426 8.108 20.505 +VKZ H22 H22 H H 0 -0.502 6.053 21.020 +VKZ H23 H23 H H 0 -3.085 9.287 18.915 +VKZ H24 H24 H H 0 -4.007 7.230 19.432 +VKZ H25 H25 H H 0 -2.026 4.284 18.956 +VKZ H26 H26 H H 0 -3.508 3.766 19.121 +VKZ H27 H27 H H 0 -2.626 4.787 21.496 +VKZ H28 H28 H H 0 -3.934 5.173 20.707 +VKZ H29 H29 H H 0 -2.014 11.176 17.943 +VKZ H30 H30 H H 0 -0.690 11.609 17.506 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VKZ O1 O(SC[6a]NO) +VKZ C13 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +VKZ C14 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +VKZ C21 C(C[5a]C[5a]2)(H)3 +VKZ C15 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +VKZ C20 C(C[5a]C[5a]2)(H)3 +VKZ C16 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +VKZ C19 C(C[5a]C[5a]2)(H)3 +VKZ C22 C(C[5a]C[5a]2)(H)3 +VKZ C17 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +VKZ C18 C(C[5a]C[5a]2)(H)3 +VKZ CL1 Cl +VKZ N1 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +VKZ C1 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|N<3>,2|C<3>} +VKZ C2 C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +VKZ C5 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CNO){1|C<3>,1|H<1>,1|N<3>} +VKZ N4 N(C[6a]C[6a]2)(H)2 +VKZ C3 C[6a](C[6a]C[6a]H)2(NHH){1|C<3>,1|H<1>,1|N<2>} +VKZ C4 C[6a](C[6a]C[6a]N)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +VKZ S1 S(C[6a]C[6a]2)(NHH)(O)2 +VKZ C10 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +VKZ O2 O(SC[6a]NO) +VKZ C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +VKZ C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +VKZ C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +VKZ C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +VKZ C23 C(CC[6a]HH)(NC)(H)2 +VKZ C24 C(C[6a]C[6a]2)(CHHN)(H)2 +VKZ N3 N(SC[6a]OO)(H)2 +VKZ C7 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +VKZ N2 N(CC[6a]O)(CCHH) +VKZ C6 C(C[6a]C[6a]N[6a])(NC)(O) +VKZ O3 O(CC[6a]N) +VKZ H1 H(CC[5a]HH) +VKZ H2 H(CC[5a]HH) +VKZ H3 H(CC[5a]HH) +VKZ H4 H(CC[5a]HH) +VKZ H5 H(CC[5a]HH) +VKZ H6 H(CC[5a]HH) +VKZ H7 H(CC[5a]HH) +VKZ H8 H(CC[5a]HH) +VKZ H9 H(CC[5a]HH) +VKZ H10 H(CC[5a]HH) +VKZ H11 H(CC[5a]HH) +VKZ H12 H(CC[5a]HH) +VKZ H13 H(CC[5a]HH) +VKZ H14 H(CC[5a]HH) +VKZ H15 H(CC[5a]HH) +VKZ H16 H(C[6a]C[6a]N[6a]) +VKZ H17 H(C[6a]C[6a]2) +VKZ H18 H(NC[6a]H) +VKZ H19 H(NC[6a]H) +VKZ H20 H(C[6a]C[6a]2) +VKZ H21 H(C[6a]C[6a]2) +VKZ H22 H(C[6a]C[6a]2) +VKZ H23 H(C[6a]C[6a]2) +VKZ H24 H(C[6a]C[6a]2) +VKZ H25 H(CCHN) +VKZ H26 H(CCHN) +VKZ H27 H(CC[6a]CH) +VKZ H28 H(CC[6a]CH) +VKZ H29 H(NHS) +VKZ H30 H(NHS) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +VKZ C13 IR1 SINGLE n 2.17 0.02 2.17 0.02 +VKZ C14 IR1 SINGLE n 2.16 0.02 2.16 0.02 +VKZ C15 IR1 SINGLE n 2.16 0.02 2.16 0.02 +VKZ C16 IR1 SINGLE n 2.17 0.02 2.17 0.02 +VKZ C17 IR1 SINGLE n 2.17 0.02 2.17 0.02 +VKZ IR1 N1 SINGLE n 2.11 0.03 2.11 0.03 +VKZ IR1 N2 SINGLE n 2.11 0.03 2.11 0.03 +VKZ IR1 CL1 SINGLE n 2.41 0.02 2.41 0.02 +VKZ O1 S1 DOUBLE n 1.426 0.0100 1.426 0.0100 +VKZ C13 C14 SINGLE y 1.404 0.0200 1.404 0.0200 +VKZ C13 C22 SINGLE n 1.500 0.0100 1.500 0.0100 +VKZ C13 C17 SINGLE y 1.404 0.0200 1.404 0.0200 +VKZ C14 C21 SINGLE n 1.500 0.0100 1.500 0.0100 +VKZ C14 C15 DOUBLE y 1.404 0.0200 1.404 0.0200 +VKZ C15 C20 SINGLE n 1.500 0.0100 1.500 0.0100 +VKZ C15 C16 SINGLE y 1.404 0.0200 1.404 0.0200 +VKZ C16 C19 SINGLE n 1.500 0.0100 1.500 0.0100 +VKZ C16 C17 DOUBLE y 1.404 0.0200 1.404 0.0200 +VKZ C17 C18 SINGLE n 1.500 0.0100 1.500 0.0100 +VKZ N1 C1 DOUBLE y 1.338 0.0106 1.338 0.0106 +VKZ N1 C5 SINGLE y 1.338 0.0100 1.338 0.0100 +VKZ C1 C2 SINGLE y 1.366 0.0100 1.366 0.0100 +VKZ C2 C3 DOUBLE y 1.394 0.0100 1.394 0.0100 +VKZ C5 C4 DOUBLE y 1.381 0.0130 1.381 0.0130 +VKZ C5 C6 SINGLE n 1.507 0.0100 1.507 0.0100 +VKZ N4 C3 SINGLE n 1.362 0.0200 1.362 0.0200 +VKZ C3 C4 SINGLE y 1.394 0.0100 1.394 0.0100 +VKZ S1 C10 SINGLE n 1.767 0.0100 1.767 0.0100 +VKZ S1 O2 DOUBLE n 1.426 0.0100 1.426 0.0100 +VKZ S1 N3 SINGLE n 1.602 0.0108 1.602 0.0108 +VKZ C10 C11 DOUBLE y 1.387 0.0100 1.387 0.0100 +VKZ C10 C9 SINGLE y 1.387 0.0100 1.387 0.0100 +VKZ C11 C12 SINGLE y 1.382 0.0100 1.382 0.0100 +VKZ C12 C7 DOUBLE y 1.390 0.0116 1.390 0.0116 +VKZ C9 C8 DOUBLE y 1.382 0.0100 1.382 0.0100 +VKZ C8 C7 SINGLE y 1.390 0.0116 1.390 0.0116 +VKZ C23 C24 SINGLE n 1.514 0.0117 1.514 0.0117 +VKZ C23 N2 SINGLE n 1.454 0.0100 1.454 0.0100 +VKZ C24 C7 SINGLE n 1.510 0.0117 1.510 0.0117 +VKZ N2 C6 SINGLE n 1.331 0.0100 1.331 0.0100 +VKZ C6 O3 DOUBLE n 1.230 0.0150 1.230 0.0150 +VKZ C21 H1 SINGLE n 1.092 0.0100 0.971 0.0135 +VKZ C21 H2 SINGLE n 1.092 0.0100 0.971 0.0135 +VKZ C21 H3 SINGLE n 1.092 0.0100 0.971 0.0135 +VKZ C20 H4 SINGLE n 1.092 0.0100 0.971 0.0135 +VKZ C20 H5 SINGLE n 1.092 0.0100 0.971 0.0135 +VKZ C20 H6 SINGLE n 1.092 0.0100 0.971 0.0135 +VKZ C19 H7 SINGLE n 1.092 0.0100 0.971 0.0135 +VKZ C19 H8 SINGLE n 1.092 0.0100 0.971 0.0135 +VKZ C19 H9 SINGLE n 1.092 0.0100 0.971 0.0135 +VKZ C22 H10 SINGLE n 1.092 0.0100 0.971 0.0135 +VKZ C22 H11 SINGLE n 1.092 0.0100 0.971 0.0135 +VKZ C22 H12 SINGLE n 1.092 0.0100 0.971 0.0135 +VKZ C18 H13 SINGLE n 1.092 0.0100 0.971 0.0135 +VKZ C18 H14 SINGLE n 1.092 0.0100 0.971 0.0135 +VKZ C18 H15 SINGLE n 1.092 0.0100 0.971 0.0135 +VKZ C1 H16 SINGLE n 1.085 0.0150 0.943 0.0145 +VKZ C2 H17 SINGLE n 1.085 0.0150 0.939 0.0137 +VKZ N4 H18 SINGLE n 1.013 0.0120 0.880 0.0200 +VKZ N4 H19 SINGLE n 1.013 0.0120 0.880 0.0200 +VKZ C4 H20 SINGLE n 1.085 0.0150 0.943 0.0186 +VKZ C11 H21 SINGLE n 1.085 0.0150 0.937 0.0168 +VKZ C12 H22 SINGLE n 1.085 0.0150 0.944 0.0143 +VKZ C9 H23 SINGLE n 1.085 0.0150 0.937 0.0168 +VKZ C8 H24 SINGLE n 1.085 0.0150 0.944 0.0143 +VKZ C23 H25 SINGLE n 1.092 0.0100 0.981 0.0147 +VKZ C23 H26 SINGLE n 1.092 0.0100 0.981 0.0147 +VKZ C24 H27 SINGLE n 1.092 0.0100 0.979 0.0168 +VKZ C24 H28 SINGLE n 1.092 0.0100 0.979 0.0168 +VKZ N3 H29 SINGLE n 1.018 0.0520 0.860 0.0200 +VKZ N3 H30 SINGLE n 1.018 0.0520 0.860 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +VKZ IR1 N1 C1 121.6770 5.0 +VKZ IR1 N1 C5 121.6770 5.0 +VKZ IR1 N2 C23 118.8850 5.0 +VKZ IR1 N2 C6 118.8850 5.0 +VKZ C14 C13 C22 126.000 3.00 +VKZ C14 C13 C17 108.000 1.50 +VKZ C22 C13 C17 126.000 3.00 +VKZ C13 C14 C21 126.000 3.00 +VKZ C13 C14 C15 108.000 1.50 +VKZ C21 C14 C15 126.000 3.00 +VKZ C14 C21 H1 109.590 1.50 +VKZ C14 C21 H2 109.590 1.50 +VKZ C14 C21 H3 109.590 1.50 +VKZ H1 C21 H2 109.322 1.87 +VKZ H1 C21 H3 109.322 1.87 +VKZ H2 C21 H3 109.322 1.87 +VKZ C14 C15 C20 126.000 3.00 +VKZ C14 C15 C16 108.000 1.50 +VKZ C20 C15 C16 126.000 3.00 +VKZ C15 C20 H4 109.590 1.50 +VKZ C15 C20 H5 109.590 1.50 +VKZ C15 C20 H6 109.590 1.50 +VKZ H4 C20 H5 109.322 1.87 +VKZ H4 C20 H6 109.322 1.87 +VKZ H5 C20 H6 109.322 1.87 +VKZ C15 C16 C19 126.000 3.00 +VKZ C15 C16 C17 108.000 1.50 +VKZ C19 C16 C17 126.000 3.00 +VKZ C16 C19 H7 109.590 1.50 +VKZ C16 C19 H8 109.590 1.50 +VKZ C16 C19 H9 109.590 1.50 +VKZ H7 C19 H8 109.322 1.87 +VKZ H7 C19 H9 109.322 1.87 +VKZ H8 C19 H9 109.322 1.87 +VKZ C13 C22 H10 109.590 1.50 +VKZ C13 C22 H11 109.590 1.50 +VKZ C13 C22 H12 109.590 1.50 +VKZ H10 C22 H11 109.322 1.87 +VKZ H10 C22 H12 109.322 1.87 +VKZ H11 C22 H12 109.322 1.87 +VKZ C13 C17 C16 108.000 1.50 +VKZ C13 C17 C18 126.000 3.00 +VKZ C16 C17 C18 126.000 3.00 +VKZ C17 C18 H13 109.590 1.50 +VKZ C17 C18 H14 109.590 1.50 +VKZ C17 C18 H15 109.590 1.50 +VKZ H13 C18 H14 109.322 1.87 +VKZ H13 C18 H15 109.322 1.87 +VKZ H14 C18 H15 109.322 1.87 +VKZ C1 N1 C5 116.646 1.50 +VKZ N1 C1 C2 122.560 1.50 +VKZ N1 C1 H16 118.700 1.50 +VKZ C2 C1 H16 118.739 1.50 +VKZ C1 C2 C3 119.204 1.50 +VKZ C1 C2 H17 120.549 1.50 +VKZ C3 C2 H17 120.247 1.50 +VKZ N1 C5 C4 122.035 1.50 +VKZ N1 C5 C6 117.755 1.50 +VKZ C4 C5 C6 120.209 1.50 +VKZ C3 N4 H18 119.681 3.00 +VKZ C3 N4 H19 119.681 3.00 +VKZ H18 N4 H19 120.637 3.00 +VKZ C2 C3 N4 120.514 1.50 +VKZ C2 C3 C4 119.891 3.00 +VKZ N4 C3 C4 119.596 1.50 +VKZ C5 C4 C3 119.664 1.50 +VKZ C5 C4 H20 120.427 1.50 +VKZ C3 C4 H20 119.909 1.50 +VKZ O1 S1 C10 107.403 1.50 +VKZ O1 S1 O2 119.006 1.50 +VKZ O1 S1 N3 107.150 1.50 +VKZ C10 S1 O2 107.403 1.50 +VKZ C10 S1 N3 108.409 1.50 +VKZ O2 S1 N3 107.150 1.50 +VKZ S1 C10 C11 119.751 1.50 +VKZ S1 C10 C9 119.751 1.50 +VKZ C11 C10 C9 120.498 1.50 +VKZ C10 C11 C12 119.420 1.50 +VKZ C10 C11 H21 120.231 1.50 +VKZ C12 C11 H21 120.348 1.50 +VKZ C11 C12 C7 121.323 1.50 +VKZ C11 C12 H22 119.265 1.50 +VKZ C7 C12 H22 119.412 1.50 +VKZ C10 C9 C8 119.420 1.50 +VKZ C10 C9 H23 120.231 1.50 +VKZ C8 C9 H23 120.348 1.50 +VKZ C9 C8 C7 121.323 1.50 +VKZ C9 C8 H24 119.265 1.50 +VKZ C7 C8 H24 119.412 1.50 +VKZ C24 C23 N2 110.495 1.95 +VKZ C24 C23 H25 109.615 1.50 +VKZ C24 C23 H26 109.615 1.50 +VKZ N2 C23 H25 109.418 1.50 +VKZ N2 C23 H26 109.418 1.50 +VKZ H25 C23 H26 107.988 1.50 +VKZ C23 C24 C7 112.948 3.00 +VKZ C23 C24 H27 108.769 1.50 +VKZ C23 C24 H28 108.769 1.50 +VKZ C7 C24 H27 109.203 1.50 +VKZ C7 C24 H28 109.203 1.50 +VKZ H27 C24 H28 107.848 1.76 +VKZ S1 N3 H29 113.417 3.00 +VKZ S1 N3 H30 113.417 3.00 +VKZ H29 N3 H30 116.246 3.00 +VKZ C12 C7 C8 118.016 1.50 +VKZ C12 C7 C24 120.992 1.98 +VKZ C8 C7 C24 120.992 1.98 +VKZ C23 N2 C6 122.230 3.00 +VKZ C5 C6 N2 115.399 1.50 +VKZ C5 C6 O3 120.323 1.50 +VKZ N2 C6 O3 124.277 1.50 +VKZ CL1 IR1 N2 86.27 2.64 +VKZ CL1 IR1 C16 111.17 12.52 +VKZ CL1 IR1 C13 111.17 12.52 +VKZ CL1 IR1 C14 145.97 12.67 +VKZ CL1 IR1 C15 145.97 12.67 +VKZ CL1 IR1 C17 94.52 2.28 +VKZ CL1 IR1 N1 86.27 2.64 +VKZ N2 IR1 C16 157.13 8.39 +VKZ N2 IR1 C13 108.37 9.0 +VKZ N2 IR1 C14 101.72 5.35 +VKZ N2 IR1 C15 126.13 14.11 +VKZ N2 IR1 C17 140.73 14.89 +VKZ N2 IR1 N1 78.26 4.59 +VKZ C16 IR1 C13 64.86 0.6 +VKZ C16 IR1 C14 64.97 0.79 +VKZ C16 IR1 C15 38.79 0.64 +VKZ C16 IR1 C17 38.6 0.64 +VKZ C16 IR1 N1 108.37 9.0 +VKZ C13 IR1 C14 38.79 0.64 +VKZ C13 IR1 C15 64.97 0.79 +VKZ C13 IR1 C17 38.6 0.64 +VKZ C13 IR1 N1 157.13 8.39 +VKZ C14 IR1 C15 38.82 0.56 +VKZ C14 IR1 C17 64.78 0.71 +VKZ C14 IR1 N1 126.13 14.11 +VKZ C15 IR1 C17 64.78 0.71 +VKZ C15 IR1 N1 101.72 5.35 +VKZ C17 IR1 N1 140.73 14.89 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +VKZ const_0 C2 C1 N1 C5 0.000 0.0 1 +VKZ const_1 C6 C5 N1 C1 180.000 0.0 1 +VKZ const_2 N1 C1 C2 C3 0.000 0.0 1 +VKZ const_3 C1 C2 C3 N4 180.000 0.0 1 +VKZ const_4 C3 C4 C5 C6 180.000 0.0 1 +VKZ sp2_sp2_1 N1 C5 C6 N2 0.000 5.0 2 +VKZ sp2_sp2_2 C2 C3 N4 H18 180.000 5.0 2 +VKZ const_5 N4 C3 C4 C5 180.000 0.0 1 +VKZ sp2_sp3_1 C11 C10 S1 O1 150.000 20.0 6 +VKZ sp3_sp3_1 H29 N3 S1 O1 -60.000 10.0 3 +VKZ const_6 C22 C13 C14 C21 0.000 0.0 1 +VKZ sp2_sp3_2 C14 C13 C22 H10 150.000 20.0 6 +VKZ const_7 C22 C13 C17 C18 0.000 0.0 1 +VKZ const_8 S1 C10 C11 C12 180.000 0.0 1 +VKZ const_9 S1 C10 C9 C8 180.000 0.0 1 +VKZ const_10 C10 C11 C12 C7 0.000 0.0 1 +VKZ const_11 C11 C12 C7 C24 180.000 0.0 1 +VKZ const_12 C7 C8 C9 C10 0.000 0.0 1 +VKZ const_13 C24 C7 C8 C9 180.000 0.0 1 +VKZ sp3_sp3_2 N2 C23 C24 C7 180.000 10.0 3 +VKZ sp2_sp3_3 C6 N2 C23 C24 120.000 20.0 6 +VKZ sp2_sp3_4 C12 C7 C24 C23 -90.000 20.0 6 +VKZ sp2_sp3_5 C13 C14 C21 H1 150.000 20.0 6 +VKZ const_14 C21 C14 C15 C20 0.000 0.0 1 +VKZ sp2_sp2_3 O3 C6 N2 C23 0.000 5.0 2 +VKZ sp2_sp3_6 C14 C15 C20 H4 150.000 20.0 6 +VKZ const_15 C20 C15 C16 C19 0.000 0.0 1 +VKZ sp2_sp3_7 C15 C16 C19 H7 150.000 20.0 6 +VKZ const_16 C19 C16 C17 C18 0.000 0.0 1 +VKZ sp2_sp3_8 C13 C17 C18 H13 150.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +VKZ chir_1 S1 O1 O2 N3 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +VKZ plan-6 IR1 0.060 +VKZ plan-6 N1 0.060 +VKZ plan-6 C1 0.060 +VKZ plan-6 C5 0.060 +VKZ plan-7 IR1 0.060 +VKZ plan-7 N2 0.060 +VKZ plan-7 C23 0.060 +VKZ plan-7 C6 0.060 +VKZ plan-1 C1 0.020 +VKZ plan-1 C2 0.020 +VKZ plan-1 C3 0.020 +VKZ plan-1 C4 0.020 +VKZ plan-1 C5 0.020 +VKZ plan-1 C6 0.020 +VKZ plan-1 H16 0.020 +VKZ plan-1 H17 0.020 +VKZ plan-1 H20 0.020 +VKZ plan-1 N1 0.020 +VKZ plan-1 N4 0.020 +VKZ plan-2 C13 0.020 +VKZ plan-2 C14 0.020 +VKZ plan-2 C15 0.020 +VKZ plan-2 C16 0.020 +VKZ plan-2 C17 0.020 +VKZ plan-2 C18 0.020 +VKZ plan-2 C19 0.020 +VKZ plan-2 C20 0.020 +VKZ plan-2 C21 0.020 +VKZ plan-2 C22 0.020 +VKZ plan-3 C10 0.020 +VKZ plan-3 C11 0.020 +VKZ plan-3 C12 0.020 +VKZ plan-3 C24 0.020 +VKZ plan-3 C7 0.020 +VKZ plan-3 C8 0.020 +VKZ plan-3 C9 0.020 +VKZ plan-3 H21 0.020 +VKZ plan-3 H22 0.020 +VKZ plan-3 H23 0.020 +VKZ plan-3 H24 0.020 +VKZ plan-3 S1 0.020 +VKZ plan-4 C3 0.020 +VKZ plan-4 H18 0.020 +VKZ plan-4 H19 0.020 +VKZ plan-4 N4 0.020 +VKZ plan-5 C5 0.020 +VKZ plan-5 C6 0.020 +VKZ plan-5 N2 0.020 +VKZ plan-5 O3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VKZ ring-1 N1 YES +VKZ ring-1 C1 YES +VKZ ring-1 C2 YES +VKZ ring-1 C5 YES +VKZ ring-1 C3 YES +VKZ ring-1 C4 YES +VKZ ring-2 C13 YES +VKZ ring-2 C14 YES +VKZ ring-2 C15 YES +VKZ ring-2 C16 YES +VKZ ring-2 C17 YES +VKZ ring-3 C10 YES +VKZ ring-3 C11 YES +VKZ ring-3 C12 YES +VKZ ring-3 C9 YES +VKZ ring-3 C8 YES +VKZ ring-3 C7 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VKZ acedrg 311 'dictionary generator' +VKZ 'acedrg_database' 12 'data source' +VKZ rdkit 2019.09.1 'Chemoinformatics tool' +VKZ servalcat 0.4.93 'optimization tool' +VKZ metalCoord 0.1.63 'metal coordination analysis' diff --git a/v/VL2.cif b/v/VL2.cif new file mode 100644 index 000000000..1352846b9 --- /dev/null +++ b/v/VL2.cif @@ -0,0 +1,523 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +VL2 VL2 . NON-POLYMER 63 35 . + +data_comp_VL2 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +VL2 IR1 IR1 IR IR 3.00 18.390 7.402 11.011 +VL2 O1 O1 O O 0 15.517 0.103 18.193 +VL2 C13 C13 C CR5 -1 20.071 7.362 12.383 +VL2 C14 C14 C CR5 0 20.534 7.739 11.085 +VL2 C21 C21 C CH3 0 21.553 7.001 10.259 +VL2 C15 C15 C CR5 0 19.878 8.951 10.709 +VL2 C20 C20 C CH3 0 20.137 9.657 9.405 +VL2 C16 C16 C CR5 0 19.000 9.326 11.777 +VL2 C19 C19 C CH3 0 18.106 10.535 11.846 +VL2 C22 C22 C CH3 0 20.568 6.144 13.113 +VL2 C17 C17 C CR5 0 19.122 8.347 12.814 +VL2 C18 C18 C CH3 0 18.366 8.396 14.114 +VL2 CL1 CL1 CL CL -1 18.610 5.798 9.225 +VL2 N1 N1 N NRD6 1 16.635 8.018 9.926 +VL2 C1 C1 C CR16 0 16.551 8.961 8.977 +VL2 C2 C2 C CR16 0 15.396 9.334 8.347 +VL2 C5 C5 C CR6 0 15.500 7.405 10.270 +VL2 N4 N4 N NH0 1 12.948 9.042 8.050 +VL2 O4 O4 O OC -1 12.937 9.922 7.199 +VL2 O5 O5 O O 0 11.932 8.443 8.378 +VL2 C3 C3 C CR6 0 14.229 8.688 8.699 +VL2 C4 C4 C CR16 0 14.293 7.707 9.671 +VL2 S1 S1 S S3 0 15.063 -0.001 16.845 +VL2 C10 C10 C CR6 0 15.617 1.449 15.994 +VL2 O2 O2 O O 0 13.667 -0.152 16.600 +VL2 C11 C11 C CR16 0 14.718 2.453 15.661 +VL2 C12 C12 C CR16 0 15.170 3.579 14.998 +VL2 C9 C9 C CR16 0 16.959 1.583 15.671 +VL2 C8 C8 C CR16 0 17.392 2.717 15.009 +VL2 C23 C23 C CH2 0 17.182 4.820 12.438 +VL2 C24 C24 C CH2 0 16.994 4.975 13.937 +VL2 N3 N3 N N32 0 15.784 -1.280 16.205 +VL2 C7 C7 C CR6 0 16.510 3.733 14.656 +VL2 N2 N2 N N -1 16.847 6.040 11.708 +VL2 C6 C6 C C 0 15.600 6.326 11.319 +VL2 O3 O3 O O 0 14.587 5.727 11.701 +VL2 H1 H1 H H 0 21.347 7.089 9.315 +VL2 H2 H2 H H 0 21.550 6.058 10.484 +VL2 H3 H3 H H 0 22.436 7.368 10.429 +VL2 H4 H4 H H 0 19.520 10.397 9.295 +VL2 H5 H5 H H 0 20.016 9.038 8.667 +VL2 H6 H6 H H 0 21.047 9.996 9.395 +VL2 H7 H7 H H 0 17.246 10.292 12.225 +VL2 H8 H8 H H 0 17.961 10.896 10.957 +VL2 H9 H9 H H 0 18.521 11.215 12.402 +VL2 H10 H10 H H 0 20.165 6.089 13.993 +VL2 H11 H11 H H 0 21.532 6.194 13.212 +VL2 H12 H12 H H 0 20.340 5.347 12.608 +VL2 H13 H13 H H 0 18.413 9.289 14.491 +VL2 H14 H14 H H 0 18.749 7.771 14.749 +VL2 H15 H15 H H 0 17.437 8.162 13.958 +VL2 H16 H16 H H 0 17.339 9.408 8.733 +VL2 H17 H17 H H 0 15.416 10.008 7.693 +VL2 H18 H18 H H 0 13.517 7.246 9.938 +VL2 H19 H19 H H 0 13.812 2.369 15.880 +VL2 H20 H20 H H 0 14.554 4.258 14.773 +VL2 H21 H21 H H 0 17.567 0.907 15.896 +VL2 H22 H22 H H 0 18.305 2.800 14.788 +VL2 H23 H23 H H 0 16.620 4.084 12.113 +VL2 H24 H24 H H 0 18.113 4.581 12.251 +VL2 H25 H25 H H 0 16.358 5.704 14.097 +VL2 H26 H26 H H 0 17.849 5.251 14.326 +VL2 H27 H27 H H 0 16.641 -1.278 16.281 +VL2 H28 H28 H H 0 15.471 -1.499 15.434 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VL2 O1 O(SC[6a]NO) +VL2 C13 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +VL2 C14 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +VL2 C21 C(C[5a]C[5a]2)(H)3 +VL2 C15 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +VL2 C20 C(C[5a]C[5a]2)(H)3 +VL2 C16 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +VL2 C19 C(C[5a]C[5a]2)(H)3 +VL2 C22 C(C[5a]C[5a]2)(H)3 +VL2 C17 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +VL2 C18 C(C[5a]C[5a]2)(H)3 +VL2 CL1 Cl +VL2 N1 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +VL2 C1 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|N<3>,2|C<3>} +VL2 C2 C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +VL2 C5 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CNO){1|C<3>,1|H<1>,1|N<3>} +VL2 N4 N(C[6a]C[6a]2)(O)2 +VL2 O4 O(NC[6a]O) +VL2 O5 O(NC[6a]O) +VL2 C3 C[6a](C[6a]C[6a]H)2(NOO){1|C<3>,1|H<1>,1|N<2>} +VL2 C4 C[6a](C[6a]C[6a]N)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +VL2 S1 S(C[6a]C[6a]2)(NHH)(O)2 +VL2 C10 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +VL2 O2 O(SC[6a]NO) +VL2 C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +VL2 C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +VL2 C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +VL2 C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +VL2 C23 C(CC[6a]HH)(NC)(H)2 +VL2 C24 C(C[6a]C[6a]2)(CHHN)(H)2 +VL2 N3 N(SC[6a]OO)(H)2 +VL2 C7 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +VL2 N2 N(CC[6a]O)(CCHH) +VL2 C6 C(C[6a]C[6a]N[6a])(NC)(O) +VL2 O3 O(CC[6a]N) +VL2 H1 H(CC[5a]HH) +VL2 H2 H(CC[5a]HH) +VL2 H3 H(CC[5a]HH) +VL2 H4 H(CC[5a]HH) +VL2 H5 H(CC[5a]HH) +VL2 H6 H(CC[5a]HH) +VL2 H7 H(CC[5a]HH) +VL2 H8 H(CC[5a]HH) +VL2 H9 H(CC[5a]HH) +VL2 H10 H(CC[5a]HH) +VL2 H11 H(CC[5a]HH) +VL2 H12 H(CC[5a]HH) +VL2 H13 H(CC[5a]HH) +VL2 H14 H(CC[5a]HH) +VL2 H15 H(CC[5a]HH) +VL2 H16 H(C[6a]C[6a]N[6a]) +VL2 H17 H(C[6a]C[6a]2) +VL2 H18 H(C[6a]C[6a]2) +VL2 H19 H(C[6a]C[6a]2) +VL2 H20 H(C[6a]C[6a]2) +VL2 H21 H(C[6a]C[6a]2) +VL2 H22 H(C[6a]C[6a]2) +VL2 H23 H(CCHN) +VL2 H24 H(CCHN) +VL2 H25 H(CC[6a]CH) +VL2 H26 H(CC[6a]CH) +VL2 H27 H(NHS) +VL2 H28 H(NHS) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +VL2 C13 IR1 SINGLE n 2.17 0.02 2.17 0.02 +VL2 C14 IR1 SINGLE n 2.17 0.02 2.17 0.02 +VL2 C15 IR1 SINGLE n 2.17 0.02 2.17 0.02 +VL2 C16 IR1 SINGLE n 2.16 0.02 2.16 0.02 +VL2 C17 IR1 SINGLE n 2.16 0.02 2.16 0.02 +VL2 IR1 CL1 SINGLE n 2.41 0.02 2.41 0.02 +VL2 IR1 N1 SINGLE n 2.11 0.03 2.11 0.03 +VL2 IR1 N2 SINGLE n 2.11 0.03 2.11 0.03 +VL2 O1 S1 DOUBLE n 1.426 0.0100 1.426 0.0100 +VL2 C13 C14 SINGLE y 1.404 0.0200 1.404 0.0200 +VL2 C13 C22 SINGLE n 1.500 0.0100 1.500 0.0100 +VL2 C13 C17 SINGLE y 1.404 0.0200 1.404 0.0200 +VL2 C14 C21 SINGLE n 1.500 0.0100 1.500 0.0100 +VL2 C14 C15 DOUBLE y 1.404 0.0200 1.404 0.0200 +VL2 C15 C20 SINGLE n 1.500 0.0100 1.500 0.0100 +VL2 C15 C16 SINGLE y 1.404 0.0200 1.404 0.0200 +VL2 C16 C19 SINGLE n 1.500 0.0100 1.500 0.0100 +VL2 C16 C17 DOUBLE y 1.404 0.0200 1.404 0.0200 +VL2 C17 C18 SINGLE n 1.500 0.0100 1.500 0.0100 +VL2 N1 C1 DOUBLE y 1.338 0.0106 1.338 0.0106 +VL2 N1 C5 SINGLE y 1.338 0.0100 1.338 0.0100 +VL2 C1 C2 SINGLE y 1.366 0.0100 1.366 0.0100 +VL2 C2 C3 DOUBLE y 1.375 0.0100 1.375 0.0100 +VL2 C5 C4 DOUBLE y 1.381 0.0130 1.381 0.0130 +VL2 C5 C6 SINGLE n 1.507 0.0100 1.507 0.0100 +VL2 N4 O4 SINGLE n 1.222 0.0124 1.222 0.0124 +VL2 N4 O5 DOUBLE n 1.222 0.0124 1.222 0.0124 +VL2 N4 C3 SINGLE n 1.465 0.0121 1.465 0.0121 +VL2 C3 C4 SINGLE y 1.380 0.0100 1.380 0.0100 +VL2 S1 C10 SINGLE n 1.767 0.0100 1.767 0.0100 +VL2 S1 O2 DOUBLE n 1.426 0.0100 1.426 0.0100 +VL2 S1 N3 SINGLE n 1.602 0.0108 1.602 0.0108 +VL2 C10 C11 DOUBLE y 1.387 0.0100 1.387 0.0100 +VL2 C10 C9 SINGLE y 1.387 0.0100 1.387 0.0100 +VL2 C11 C12 SINGLE y 1.382 0.0100 1.382 0.0100 +VL2 C12 C7 DOUBLE y 1.390 0.0116 1.390 0.0116 +VL2 C9 C8 DOUBLE y 1.382 0.0100 1.382 0.0100 +VL2 C8 C7 SINGLE y 1.390 0.0116 1.390 0.0116 +VL2 C23 C24 SINGLE n 1.514 0.0117 1.514 0.0117 +VL2 C23 N2 SINGLE n 1.454 0.0100 1.454 0.0100 +VL2 C24 C7 SINGLE n 1.510 0.0117 1.510 0.0117 +VL2 N2 C6 SINGLE n 1.331 0.0100 1.331 0.0100 +VL2 C6 O3 DOUBLE n 1.230 0.0150 1.230 0.0150 +VL2 C21 H1 SINGLE n 1.092 0.0100 0.971 0.0135 +VL2 C21 H2 SINGLE n 1.092 0.0100 0.971 0.0135 +VL2 C21 H3 SINGLE n 1.092 0.0100 0.971 0.0135 +VL2 C20 H4 SINGLE n 1.092 0.0100 0.971 0.0135 +VL2 C20 H5 SINGLE n 1.092 0.0100 0.971 0.0135 +VL2 C20 H6 SINGLE n 1.092 0.0100 0.971 0.0135 +VL2 C19 H7 SINGLE n 1.092 0.0100 0.971 0.0135 +VL2 C19 H8 SINGLE n 1.092 0.0100 0.971 0.0135 +VL2 C19 H9 SINGLE n 1.092 0.0100 0.971 0.0135 +VL2 C22 H10 SINGLE n 1.092 0.0100 0.971 0.0135 +VL2 C22 H11 SINGLE n 1.092 0.0100 0.971 0.0135 +VL2 C22 H12 SINGLE n 1.092 0.0100 0.971 0.0135 +VL2 C18 H13 SINGLE n 1.092 0.0100 0.971 0.0135 +VL2 C18 H14 SINGLE n 1.092 0.0100 0.971 0.0135 +VL2 C18 H15 SINGLE n 1.092 0.0100 0.971 0.0135 +VL2 C1 H16 SINGLE n 1.085 0.0150 0.943 0.0145 +VL2 C2 H17 SINGLE n 1.085 0.0150 0.939 0.0137 +VL2 C4 H18 SINGLE n 1.085 0.0150 0.943 0.0186 +VL2 C11 H19 SINGLE n 1.085 0.0150 0.937 0.0168 +VL2 C12 H20 SINGLE n 1.085 0.0150 0.944 0.0143 +VL2 C9 H21 SINGLE n 1.085 0.0150 0.937 0.0168 +VL2 C8 H22 SINGLE n 1.085 0.0150 0.944 0.0143 +VL2 C23 H23 SINGLE n 1.092 0.0100 0.981 0.0147 +VL2 C23 H24 SINGLE n 1.092 0.0100 0.981 0.0147 +VL2 C24 H25 SINGLE n 1.092 0.0100 0.979 0.0168 +VL2 C24 H26 SINGLE n 1.092 0.0100 0.979 0.0168 +VL2 N3 H27 SINGLE n 1.018 0.0520 0.860 0.0200 +VL2 N3 H28 SINGLE n 1.018 0.0520 0.860 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +VL2 IR1 N1 C1 121.3960 5.0 +VL2 IR1 N1 C5 121.3960 5.0 +VL2 IR1 N2 C23 118.8850 5.0 +VL2 IR1 N2 C6 118.8850 5.0 +VL2 C14 C13 C22 126.000 3.00 +VL2 C14 C13 C17 108.000 1.50 +VL2 C22 C13 C17 126.000 3.00 +VL2 C13 C14 C21 126.000 3.00 +VL2 C13 C14 C15 108.000 1.50 +VL2 C21 C14 C15 126.000 3.00 +VL2 C14 C21 H1 109.590 1.50 +VL2 C14 C21 H2 109.590 1.50 +VL2 C14 C21 H3 109.590 1.50 +VL2 H1 C21 H2 109.322 1.87 +VL2 H1 C21 H3 109.322 1.87 +VL2 H2 C21 H3 109.322 1.87 +VL2 C14 C15 C20 126.000 3.00 +VL2 C14 C15 C16 108.000 1.50 +VL2 C20 C15 C16 126.000 3.00 +VL2 C15 C20 H4 109.590 1.50 +VL2 C15 C20 H5 109.590 1.50 +VL2 C15 C20 H6 109.590 1.50 +VL2 H4 C20 H5 109.322 1.87 +VL2 H4 C20 H6 109.322 1.87 +VL2 H5 C20 H6 109.322 1.87 +VL2 C15 C16 C19 126.000 3.00 +VL2 C15 C16 C17 108.000 1.50 +VL2 C19 C16 C17 126.000 3.00 +VL2 C16 C19 H7 109.590 1.50 +VL2 C16 C19 H8 109.590 1.50 +VL2 C16 C19 H9 109.590 1.50 +VL2 H7 C19 H8 109.322 1.87 +VL2 H7 C19 H9 109.322 1.87 +VL2 H8 C19 H9 109.322 1.87 +VL2 C13 C22 H10 109.590 1.50 +VL2 C13 C22 H11 109.590 1.50 +VL2 C13 C22 H12 109.590 1.50 +VL2 H10 C22 H11 109.322 1.87 +VL2 H10 C22 H12 109.322 1.87 +VL2 H11 C22 H12 109.322 1.87 +VL2 C13 C17 C16 108.000 1.50 +VL2 C13 C17 C18 126.000 3.00 +VL2 C16 C17 C18 126.000 3.00 +VL2 C17 C18 H13 109.590 1.50 +VL2 C17 C18 H14 109.590 1.50 +VL2 C17 C18 H15 109.590 1.50 +VL2 H13 C18 H14 109.322 1.87 +VL2 H13 C18 H15 109.322 1.87 +VL2 H14 C18 H15 109.322 1.87 +VL2 C1 N1 C5 117.208 1.50 +VL2 N1 C1 C2 123.122 1.50 +VL2 N1 C1 H16 118.420 1.50 +VL2 C2 C1 H16 118.458 1.50 +VL2 C1 C2 C3 116.394 1.50 +VL2 C1 C2 H17 120.988 1.50 +VL2 C3 C2 H17 122.618 1.50 +VL2 N1 C5 C4 122.597 1.50 +VL2 N1 C5 C6 117.475 1.50 +VL2 C4 C5 C6 119.928 1.50 +VL2 O4 N4 O5 123.504 1.50 +VL2 O4 N4 C3 118.248 1.50 +VL2 O5 N4 C3 118.248 1.50 +VL2 C2 C3 N4 119.801 1.50 +VL2 C2 C3 C4 120.453 3.00 +VL2 N4 C3 C4 119.746 2.21 +VL2 C5 C4 C3 120.226 1.50 +VL2 C5 C4 H18 119.387 1.50 +VL2 C3 C4 H18 120.387 1.50 +VL2 O1 S1 C10 107.403 1.50 +VL2 O1 S1 O2 119.006 1.50 +VL2 O1 S1 N3 107.150 1.50 +VL2 C10 S1 O2 107.403 1.50 +VL2 C10 S1 N3 108.409 1.50 +VL2 O2 S1 N3 107.150 1.50 +VL2 S1 C10 C11 119.751 1.50 +VL2 S1 C10 C9 119.751 1.50 +VL2 C11 C10 C9 120.498 1.50 +VL2 C10 C11 C12 119.420 1.50 +VL2 C10 C11 H19 120.231 1.50 +VL2 C12 C11 H19 120.348 1.50 +VL2 C11 C12 C7 121.323 1.50 +VL2 C11 C12 H20 119.265 1.50 +VL2 C7 C12 H20 119.412 1.50 +VL2 C10 C9 C8 119.420 1.50 +VL2 C10 C9 H21 120.231 1.50 +VL2 C8 C9 H21 120.348 1.50 +VL2 C9 C8 C7 121.323 1.50 +VL2 C9 C8 H22 119.265 1.50 +VL2 C7 C8 H22 119.412 1.50 +VL2 C24 C23 N2 110.495 1.95 +VL2 C24 C23 H23 109.615 1.50 +VL2 C24 C23 H24 109.615 1.50 +VL2 N2 C23 H23 109.418 1.50 +VL2 N2 C23 H24 109.418 1.50 +VL2 H23 C23 H24 107.988 1.50 +VL2 C23 C24 C7 112.948 3.00 +VL2 C23 C24 H25 108.769 1.50 +VL2 C23 C24 H26 108.769 1.50 +VL2 C7 C24 H25 109.203 1.50 +VL2 C7 C24 H26 109.203 1.50 +VL2 H25 C24 H26 107.848 1.76 +VL2 S1 N3 H27 113.417 3.00 +VL2 S1 N3 H28 113.417 3.00 +VL2 H27 N3 H28 116.246 3.00 +VL2 C12 C7 C8 118.016 1.50 +VL2 C12 C7 C24 120.992 1.98 +VL2 C8 C7 C24 120.992 1.98 +VL2 C23 N2 C6 122.230 3.00 +VL2 C5 C6 N2 115.399 1.50 +VL2 C5 C6 O3 120.323 1.50 +VL2 N2 C6 O3 124.277 1.50 +VL2 CL1 IR1 N1 86.27 2.64 +VL2 CL1 IR1 C15 111.17 12.52 +VL2 CL1 IR1 N2 86.27 2.64 +VL2 CL1 IR1 C13 111.17 12.52 +VL2 CL1 IR1 C14 94.52 2.28 +VL2 CL1 IR1 C16 145.97 12.67 +VL2 CL1 IR1 C17 145.97 12.67 +VL2 N1 IR1 C15 108.37 9.0 +VL2 N1 IR1 N2 78.26 4.59 +VL2 N1 IR1 C13 157.13 8.39 +VL2 N1 IR1 C14 140.73 14.89 +VL2 N1 IR1 C16 101.72 5.35 +VL2 N1 IR1 C17 126.13 14.11 +VL2 C15 IR1 N2 157.13 8.39 +VL2 C15 IR1 C13 64.86 0.6 +VL2 C15 IR1 C14 38.6 0.64 +VL2 C15 IR1 C16 38.79 0.64 +VL2 C15 IR1 C17 64.97 0.79 +VL2 N2 IR1 C13 108.37 9.0 +VL2 N2 IR1 C14 140.73 14.89 +VL2 N2 IR1 C16 126.13 14.11 +VL2 N2 IR1 C17 101.72 5.35 +VL2 C13 IR1 C14 38.6 0.64 +VL2 C13 IR1 C16 64.97 0.79 +VL2 C13 IR1 C17 38.79 0.64 +VL2 C14 IR1 C16 64.78 0.71 +VL2 C14 IR1 C17 64.78 0.71 +VL2 C16 IR1 C17 38.82 0.56 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +VL2 const_0 C2 C1 N1 C5 0.000 0.0 1 +VL2 const_1 C6 C5 N1 C1 180.000 0.0 1 +VL2 const_2 N1 C1 C2 C3 0.000 0.0 1 +VL2 const_3 C1 C2 C3 N4 180.000 0.0 1 +VL2 const_4 C3 C4 C5 C6 180.000 0.0 1 +VL2 sp2_sp2_1 N1 C5 C6 N2 0.000 5.0 2 +VL2 sp2_sp2_2 C2 C3 N4 O4 180.000 5.0 2 +VL2 const_5 N4 C3 C4 C5 180.000 0.0 1 +VL2 const_6 C22 C13 C14 C21 0.000 0.0 1 +VL2 sp2_sp3_1 C14 C13 C22 H10 150.000 20.0 6 +VL2 const_7 C22 C13 C17 C18 0.000 0.0 1 +VL2 sp2_sp3_2 C11 C10 S1 O1 150.000 20.0 6 +VL2 sp3_sp3_1 H27 N3 S1 O1 -60.000 10.0 3 +VL2 const_8 S1 C10 C11 C12 180.000 0.0 1 +VL2 const_9 S1 C10 C9 C8 180.000 0.0 1 +VL2 const_10 C10 C11 C12 C7 0.000 0.0 1 +VL2 const_11 C11 C12 C7 C24 180.000 0.0 1 +VL2 const_12 C7 C8 C9 C10 0.000 0.0 1 +VL2 const_13 C24 C7 C8 C9 180.000 0.0 1 +VL2 sp3_sp3_2 N2 C23 C24 C7 180.000 10.0 3 +VL2 sp2_sp3_3 C6 N2 C23 C24 120.000 20.0 6 +VL2 sp2_sp3_4 C12 C7 C24 C23 -90.000 20.0 6 +VL2 sp2_sp3_5 C13 C14 C21 H1 150.000 20.0 6 +VL2 const_14 C21 C14 C15 C20 0.000 0.0 1 +VL2 sp2_sp2_3 O3 C6 N2 C23 0.000 5.0 2 +VL2 sp2_sp3_6 C14 C15 C20 H4 150.000 20.0 6 +VL2 const_15 C20 C15 C16 C19 0.000 0.0 1 +VL2 sp2_sp3_7 C15 C16 C19 H7 150.000 20.0 6 +VL2 const_16 C19 C16 C17 C18 0.000 0.0 1 +VL2 sp2_sp3_8 C13 C17 C18 H13 150.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +VL2 chir_1 S1 O1 O2 N3 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +VL2 plan-6 IR1 0.060 +VL2 plan-6 N1 0.060 +VL2 plan-6 C1 0.060 +VL2 plan-6 C5 0.060 +VL2 plan-7 IR1 0.060 +VL2 plan-7 N2 0.060 +VL2 plan-7 C23 0.060 +VL2 plan-7 C6 0.060 +VL2 plan-1 C1 0.020 +VL2 plan-1 C2 0.020 +VL2 plan-1 C3 0.020 +VL2 plan-1 C4 0.020 +VL2 plan-1 C5 0.020 +VL2 plan-1 C6 0.020 +VL2 plan-1 H16 0.020 +VL2 plan-1 H17 0.020 +VL2 plan-1 H18 0.020 +VL2 plan-1 N1 0.020 +VL2 plan-1 N4 0.020 +VL2 plan-2 C13 0.020 +VL2 plan-2 C14 0.020 +VL2 plan-2 C15 0.020 +VL2 plan-2 C16 0.020 +VL2 plan-2 C17 0.020 +VL2 plan-2 C18 0.020 +VL2 plan-2 C19 0.020 +VL2 plan-2 C20 0.020 +VL2 plan-2 C21 0.020 +VL2 plan-2 C22 0.020 +VL2 plan-3 C10 0.020 +VL2 plan-3 C11 0.020 +VL2 plan-3 C12 0.020 +VL2 plan-3 C24 0.020 +VL2 plan-3 C7 0.020 +VL2 plan-3 C8 0.020 +VL2 plan-3 C9 0.020 +VL2 plan-3 H19 0.020 +VL2 plan-3 H20 0.020 +VL2 plan-3 H21 0.020 +VL2 plan-3 H22 0.020 +VL2 plan-3 S1 0.020 +VL2 plan-4 C3 0.020 +VL2 plan-4 N4 0.020 +VL2 plan-4 O4 0.020 +VL2 plan-4 O5 0.020 +VL2 plan-5 C5 0.020 +VL2 plan-5 C6 0.020 +VL2 plan-5 N2 0.020 +VL2 plan-5 O3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VL2 ring-1 N1 YES +VL2 ring-1 C1 YES +VL2 ring-1 C2 YES +VL2 ring-1 C5 YES +VL2 ring-1 C3 YES +VL2 ring-1 C4 YES +VL2 ring-2 C13 YES +VL2 ring-2 C14 YES +VL2 ring-2 C15 YES +VL2 ring-2 C16 YES +VL2 ring-2 C17 YES +VL2 ring-3 C10 YES +VL2 ring-3 C11 YES +VL2 ring-3 C12 YES +VL2 ring-3 C9 YES +VL2 ring-3 C8 YES +VL2 ring-3 C7 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VL2 acedrg 311 'dictionary generator' +VL2 'acedrg_database' 12 'data source' +VL2 rdkit 2019.09.1 'Chemoinformatics tool' +VL2 servalcat 0.4.93 'optimization tool' +VL2 metalCoord 0.1.63 'metal coordination analysis' diff --git a/v/VN3.cif b/v/VN3.cif new file mode 100644 index 000000000..d2df992f8 --- /dev/null +++ b/v/VN3.cif @@ -0,0 +1,61 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +VN3 VN3 "VANADATE ION" NON-POLYMER 3 0 . + +data_comp_VN3 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +VN3 V V V V -1.00 36.147 23.840 6.725 +VN3 O1 O1 O O -2.00 35.747 22.245 6.594 +VN3 O2 O2 O O -2.00 35.305 24.518 7.972 +VN3 O3 O3 O O -2.00 35.770 24.619 5.320 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +VN3 V O1 DOUB 1.65 0.05 1.65 0.05 +VN3 V O2 DOUB 1.65 0.05 1.65 0.05 +VN3 V O3 DOUB 1.65 0.05 1.65 0.05 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VN3 acedrg 311 'dictionary generator' +VN3 'acedrg_database' 12 'data source' +VN3 rdkit 2019.09.1 'Chemoinformatics tool' +VN3 metalCoord 0.1.63 'metal coordination analysis' +VN3 servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +VN3 O1 V O3 109.47 5.0 +VN3 O1 V O2 109.47 5.0 +VN3 O3 V O2 109.47 5.0 diff --git a/v/VN4.cif b/v/VN4.cif index 18f57cd91..62c80fab2 100644 --- a/v/VN4.cif +++ b/v/VN4.cif @@ -7,33 +7,23 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VN4 VN4 'oxido(dioxo)vanadium ' NON-POLYMER 4 4 . +VN4 VN4 oxido(dioxo)vanadium NON-POLYMER 3 0 . data_comp_VN4 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VN4 O3 O O 0.000 0.000 0.000 0.000 -VN4 V V V 0.000 -1.548 0.626 -0.002 -VN4 O1 O O 0.000 -2.864 -0.401 0.001 -VN4 O2 O O -1.000 -1.779 2.279 0.000 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -VN4 O3 n/a V START -VN4 V O3 O2 . -VN4 O1 V . . -VN4 O2 V . END +VN4 V V V V 0.00 12.245 30.662 40.216 +VN4 O1 O1 O O -2.00 10.851 29.331 40.323 +VN4 O2 O2 O O -1 13.514 29.845 39.655 +VN4 O3 O3 O O -2.00 12.876 32.483 40.315 loop_ _chem_comp_bond.comp_id @@ -44,9 +34,20 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VN4 O1 V double 1.910 0.020 1.910 0.020 -VN4 O2 V single 1.910 0.020 1.910 0.020 -VN4 V O3 double 1.910 0.020 1.910 0.020 +VN4 V O1 DOUB 1.93 0.06 1.93 0.06 +VN4 O2 V SING 1.61 0.03 1.61 0.03 +VN4 O3 V DOUB 1.93 0.06 1.93 0.06 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VN4 acedrg 311 'dictionary generator' +VN4 'acedrg_database' 12 'data source' +VN4 rdkit 2019.09.1 'Chemoinformatics tool' +VN4 metalCoord 0.1.63 'metal coordination analysis' +VN4 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -55,21 +56,6 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VN4 O3 V O1 120.000 3.000 -VN4 O3 V O2 120.000 3.000 -VN4 O1 V O2 120.000 3.000 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -VN4 chir_01 V . . O1 cross3 O3 O2 . . . +VN4 O3 V O1 152.13 5.66 +VN4 O3 V O2 103.81 3.11 +VN4 O1 V O2 103.81 3.11 diff --git a/v/VO3.cif b/v/VO3.cif index cc3f17ac1..18cf9320d 100644 --- a/v/VO3.cif +++ b/v/VO3.cif @@ -7,59 +7,36 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VO3 VO3 'TETRAMETAVANADATE ' NON-POLYMER 17 17 . +VO3 VO3 TETRAMETAVANADATE NON-POLYMER 13 0 . data_comp_VO3 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VO3 O00 O O -1.000 0.000 0.000 0.000 -VO3 V4 V V 0.000 -0.798 1.486 0.736 -VO3 O10 O O 0.000 -1.109 2.538 -0.407 -VO3 O11 O O -1.000 0.334 2.240 1.974 -VO3 O8 O O2 0.000 -2.369 0.994 1.560 -VO3 V3 V V 0.000 -3.440 0.252 0.261 -VO3 O5 O O 0.000 -3.712 1.322 -0.874 -VO3 O7 O O -1.000 -2.598 -1.214 -0.466 -VO3 O6 O O2 0.000 -5.039 -0.269 1.010 -VO3 V2 V V 0.000 -6.048 -0.997 -0.345 -VO3 O2 O O 0.000 -6.283 0.092 -1.472 -VO3 O4 O O -1.000 -5.163 -2.441 -1.063 -VO3 O3 O O2 0.000 -7.672 -1.544 0.326 -VO3 V1 V V 0.000 -8.617 -2.256 -1.083 -VO3 O0 O O 0.000 -7.818 -3.481 -1.690 -VO3 O1 O O -1.000 -8.846 -0.971 -2.380 -VO3 O30 O O -1.000 -10.262 -2.830 -0.491 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -VO3 O00 n/a V4 START -VO3 V4 O00 O8 . -VO3 O10 V4 . . -VO3 O11 V4 . . -VO3 O8 V4 V3 . -VO3 V3 O8 O6 . -VO3 O5 V3 . . -VO3 O7 V3 . . -VO3 O6 V3 V2 . -VO3 V2 O6 O3 . -VO3 O2 V2 . . -VO3 O4 V2 . . -VO3 O3 V2 V1 . -VO3 V1 O3 O30 . -VO3 O0 V1 . . -VO3 O1 V1 . . -VO3 O30 V1 . END +VO3 V1 V1 V V 0.00 33.423 20.720 20.426 +VO3 O0 O0 O O -2.00 35.008 20.556 20.769 +VO3 O1 O1 O O -1 32.768 19.250 20.168 +VO3 O30 O30 O O -1 33.248 21.636 19.089 +VO3 V2 V2 V V 0.00 32.002 22.751 22.381 +VO3 O2 O2 O O -2.00 31.005 23.487 21.321 +VO3 O3 O3 O O -2.00 32.668 21.439 21.679 +VO3 O4 O4 O O -1 31.156 22.294 23.696 +VO3 V3 V3 V V 0.00 34.158 25.084 22.955 +VO3 O5 O5 O O -2.00 33.495 26.344 22.160 +VO3 O6 O6 O O -2.00 33.181 23.786 22.825 +VO3 O7 O7 O O -1 34.342 25.471 24.528 +VO3 V4 V4 V V 0.00 36.675 24.105 21.245 +VO3 O8 O8 O O -2.00 35.612 24.737 22.306 +VO3 O10 O10 O O -2.00 37.610 25.295 20.638 +VO3 O11 O11 O O -1 37.615 23.010 22.003 +VO3 O00 O00 O O -1 35.865 23.378 20.032 loop_ _chem_comp_bond.comp_id @@ -70,22 +47,33 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VO3 O0 V1 double 1.910 0.020 1.910 0.020 -VO3 O1 V1 single 1.910 0.020 1.910 0.020 -VO3 O30 V1 single 1.910 0.020 1.910 0.020 -VO3 V1 O3 single 2.004 0.020 2.004 0.020 -VO3 O2 V2 double 1.910 0.020 1.910 0.020 -VO3 O3 V2 single 2.004 0.020 2.004 0.020 -VO3 O4 V2 single 1.910 0.020 1.910 0.020 -VO3 V2 O6 single 2.004 0.020 2.004 0.020 -VO3 O5 V3 double 1.910 0.020 1.910 0.020 -VO3 O6 V3 single 2.004 0.020 2.004 0.020 -VO3 O7 V3 single 1.910 0.020 1.910 0.020 -VO3 V3 O8 single 2.004 0.020 2.004 0.020 -VO3 O8 V4 single 2.004 0.020 2.004 0.020 -VO3 O10 V4 double 1.910 0.020 1.910 0.020 -VO3 O11 V4 single 1.910 0.020 1.910 0.020 -VO3 V4 O00 single 1.910 0.020 1.910 0.020 +VO3 V1 O0 DOUB 1.63 0.04 1.63 0.04 +VO3 V1 O1 SING 1.63 0.04 1.63 0.04 +VO3 V1 O30 SING 1.63 0.04 1.63 0.04 +VO3 V1 O3 SING 1.63 0.04 1.63 0.04 +VO3 V2 O2 DOUB 1.63 0.04 1.63 0.04 +VO3 V2 O3 SING 1.63 0.04 1.63 0.04 +VO3 V2 O4 SING 1.63 0.04 1.63 0.04 +VO3 V2 O6 SING 1.63 0.04 1.63 0.04 +VO3 V3 O5 DOUB 1.63 0.04 1.63 0.04 +VO3 V3 O6 SING 1.63 0.04 1.63 0.04 +VO3 V3 O7 SING 1.63 0.04 1.63 0.04 +VO3 V3 O8 SING 1.63 0.04 1.63 0.04 +VO3 V4 O8 SING 1.63 0.04 1.63 0.04 +VO3 V4 O10 DOUB 1.63 0.04 1.63 0.04 +VO3 V4 O11 SING 1.63 0.04 1.63 0.04 +VO3 V4 O00 SING 1.63 0.04 1.63 0.04 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VO3 acedrg 311 'dictionary generator' +VO3 'acedrg_database' 12 'data source' +VO3 rdkit 2019.09.1 'Chemoinformatics tool' +VO3 metalCoord 0.1.63 'metal coordination analysis' +VO3 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -94,60 +82,27 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VO3 O00 V4 O10 109.433 3.000 -VO3 O00 V4 O11 109.454 3.000 -VO3 O00 V4 O8 109.482 3.000 -VO3 O10 V4 O11 109.486 3.000 -VO3 O10 V4 O8 109.465 3.000 -VO3 O11 V4 O8 109.507 3.000 -VO3 V4 O8 V3 120.000 3.000 -VO3 O8 V3 O5 109.463 3.000 -VO3 O8 V3 O7 109.495 3.000 -VO3 O8 V3 O6 109.441 3.000 -VO3 O5 V3 O7 109.497 3.000 -VO3 O5 V3 O6 109.474 3.000 -VO3 O7 V3 O6 109.457 3.000 -VO3 V3 O6 V2 120.000 3.000 -VO3 O6 V2 O2 109.466 3.000 -VO3 O6 V2 O4 109.502 3.000 -VO3 O6 V2 O3 109.463 3.000 -VO3 O2 V2 O4 109.483 3.000 -VO3 O2 V2 O3 109.442 3.000 -VO3 O4 V2 O3 109.471 3.000 -VO3 V2 O3 V1 120.000 3.000 -VO3 O3 V1 O0 109.498 3.000 -VO3 O3 V1 O1 109.486 3.000 -VO3 O3 V1 O30 109.447 3.000 -VO3 O0 V1 O1 109.486 3.000 -VO3 O0 V1 O30 109.448 3.000 -VO3 O1 V1 O30 109.462 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -VO3 var_1 O00 V4 O8 V3 -59.965 20.000 1 -VO3 var_2 V4 O8 V3 O6 179.999 20.000 1 -VO3 var_3 O8 V3 O6 V2 179.990 20.000 1 -VO3 var_4 V3 O6 V2 O3 -179.989 20.000 1 -VO3 var_5 O6 V2 O3 V1 179.997 20.000 1 -VO3 var_6 V2 O3 V1 O30 179.997 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -VO3 chir_01 V1 O3 O0 O1 both -VO3 chir_02 V2 O6 O2 O4 both -VO3 chir_03 V3 O8 O5 O7 both -VO3 chir_04 V4 O00 O10 O11 both +VO3 O1 V1 O30 109.44 2.65 +VO3 O1 V1 O0 109.44 2.65 +VO3 O1 V1 O3 109.44 2.65 +VO3 O30 V1 O0 109.44 2.65 +VO3 O30 V1 O3 109.44 2.65 +VO3 O0 V1 O3 109.44 2.65 +VO3 O2 V2 O3 109.44 2.65 +VO3 O2 V2 O4 109.44 2.65 +VO3 O2 V2 O6 109.44 2.65 +VO3 O3 V2 O4 109.44 2.65 +VO3 O3 V2 O6 109.44 2.65 +VO3 O4 V2 O6 109.44 2.65 +VO3 O6 V3 O8 109.44 2.65 +VO3 O6 V3 O5 109.44 2.65 +VO3 O6 V3 O7 109.44 2.65 +VO3 O8 V3 O5 109.44 2.65 +VO3 O8 V3 O7 109.44 2.65 +VO3 O5 V3 O7 109.44 2.65 +VO3 O10 V4 O00 109.44 2.65 +VO3 O10 V4 O8 109.44 2.65 +VO3 O10 V4 O11 109.44 2.65 +VO3 O00 V4 O8 109.44 2.65 +VO3 O00 V4 O11 109.44 2.65 +VO3 O8 V4 O11 109.44 2.65 diff --git a/v/VO4.cif b/v/VO4.cif index 67c9f3b1e..7efe080ce 100644 --- a/v/VO4.cif +++ b/v/VO4.cif @@ -7,35 +7,24 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VO4 VO4 'VANADATE ION ' NON-POLYMER 5 5 . +VO4 VO4 "VANADATE ION" NON-POLYMER 4 0 . data_comp_VO4 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VO4 O4 O O -1.000 0.000 0.000 0.000 -VO4 V V V 0.000 -1.733 0.000 -0.386 -VO4 O1 O O 0.000 -2.129 -1.450 -1.332 -VO4 O2 O O -1.000 -2.129 1.450 -1.332 -VO4 O3 O O -1.000 -2.675 0.000 1.119 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -VO4 O4 n/a V START -VO4 V O4 O3 . -VO4 O1 V . . -VO4 O2 V . . -VO4 O3 V . END +VO4 V V V V 0.00 19.650 13.666 1.380 +VO4 O1 O1 O O -2.00 20.274 13.148 -0.034 +VO4 O2 O2 O O -1 19.006 12.402 2.184 +VO4 O3 O3 O O -1 20.830 14.338 2.281 +VO4 O4 O4 O O -1 18.490 14.773 1.090 loop_ _chem_comp_bond.comp_id @@ -46,10 +35,21 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VO4 O1 V double 1.910 0.020 1.910 0.020 -VO4 O2 V single 1.910 0.020 1.910 0.020 -VO4 O3 V single 1.910 0.020 1.910 0.020 -VO4 V O4 single 1.910 0.020 1.910 0.020 +VO4 V O1 DOUB 1.63 0.04 1.63 0.04 +VO4 V O2 SING 1.63 0.04 1.63 0.04 +VO4 V O3 SING 1.63 0.04 1.63 0.04 +VO4 V O4 SING 1.63 0.04 1.63 0.04 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VO4 acedrg 311 'dictionary generator' +VO4 'acedrg_database' 12 'data source' +VO4 rdkit 2019.09.1 'Chemoinformatics tool' +VO4 metalCoord 0.1.63 'metal coordination analysis' +VO4 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -58,19 +58,9 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VO4 O4 V O1 109.463 3.000 -VO4 O4 V O2 109.463 3.000 -VO4 O4 V O3 109.487 3.000 -VO4 O1 V O2 109.487 3.000 -VO4 O1 V O3 109.463 3.000 -VO4 O2 V O3 109.463 3.000 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -VO4 chir_01 V O4 O1 O2 both +VO4 O1 V O2 109.44 2.65 +VO4 O1 V O3 109.44 2.65 +VO4 O1 V O4 109.44 2.65 +VO4 O2 V O3 109.44 2.65 +VO4 O2 V O4 109.44 2.65 +VO4 O3 V O4 109.44 2.65 diff --git a/v/VOV.cif b/v/VOV.cif new file mode 100644 index 000000000..443cd53b9 --- /dev/null +++ b/v/VOV.cif @@ -0,0 +1,621 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +VOV VOV "harderoheme (III)" NON-POLYMER 76 45 . + +data_comp_VOV +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +VOV FE FE FE FE 2.00 -17.745 17.518 125.750 +VOV C06 C06 C C1 0 -20.447 19.473 125.039 +VOV C07 C07 C CR5 0 -19.441 19.481 124.067 +VOV C08 C08 C CR5 0 -19.457 20.145 122.862 +VOV C09 C09 C CR5 0 -18.275 19.875 122.232 +VOV C10 C10 C CR5 0 -17.553 19.040 123.067 +VOV C11 C11 C CH3 0 -20.561 21.027 122.332 +VOV C12 C12 C CH2 0 -17.838 20.396 120.884 +VOV C13 C13 C CH2 0 -17.170 21.770 120.895 +VOV C14 C14 C C 0 -16.006 21.931 121.870 +VOV C17 C17 C C1 0 -16.283 18.500 122.835 +VOV C18 C18 C CR5 0 -15.508 17.642 123.622 +VOV C19 C19 C CR5 0 -14.278 17.110 123.311 +VOV C20 C20 C CR5 0 -13.897 16.327 124.362 +VOV C21 C21 C CR5 0 -14.898 16.407 125.312 +VOV C22 C22 C CH3 0 -13.493 17.321 122.041 +VOV C23 C23 C CH2 0 -12.617 15.538 124.476 +VOV C24 C24 C CH2 0 -11.483 16.289 125.169 +VOV C25 C25 C C 0 -10.134 15.578 125.127 +VOV C28 C28 C C1 0 -14.929 15.776 126.559 +VOV C29 C29 C CR5 0 -15.900 15.827 127.562 +VOV C30 C30 C CR5 0 -15.834 15.251 128.818 +VOV C31 C31 C CR5 0 -17.000 15.556 129.458 +VOV C32 C32 C CR5 0 -17.753 16.320 128.599 +VOV C33 C33 C CH3 0 -17.372 15.133 130.858 +VOV C34 C34 C CH2 0 -14.695 14.430 129.373 +VOV C35 C35 C CH2 0 -14.741 12.918 129.154 +VOV C36 C36 C C 0 -15.945 12.351 128.404 +VOV C39 C39 C C1 0 -19.020 16.863 128.837 +VOV C40 C40 C CR5 0 -19.834 17.661 128.023 +VOV C41 C41 C CR5 0 -21.121 18.114 128.314 +VOV C42 C42 C CR5 0 -21.560 18.901 127.219 +VOV C43 C43 C CR5 0 -20.510 18.845 126.301 +VOV C44 C44 C CH3 0 -21.902 17.840 129.571 +VOV C45 C45 C C1 0 -22.859 19.606 126.986 +VOV C46 C46 C C2 0 -23.878 19.955 127.742 +VOV N02 N02 N NRD5 -1 -18.273 18.792 124.196 +VOV N03 N03 N NRD5 1 -15.896 17.212 124.855 +VOV N04 N04 N NRD5 -1 -17.078 16.495 127.430 +VOV N05 N05 N NRD5 1 -19.449 18.092 126.794 +VOV O15 O15 O OC -1 -14.904 21.439 121.551 +VOV O16 O16 O O 0 -16.215 22.547 122.936 +VOV O26 O26 O OC -1 -9.927 14.666 125.955 +VOV O27 O27 O O 0 -9.305 15.943 124.266 +VOV O37 O37 O O 0 -17.005 12.184 129.043 +VOV O38 O38 O OC -1 -15.810 12.084 127.192 +VOV H061 H061 H H 0 -21.210 19.986 124.823 +VOV H112 H112 H H 0 -21.418 20.737 122.682 +VOV H111 H111 H H 0 -20.596 20.977 121.364 +VOV H113 H113 H H 0 -20.400 21.946 122.600 +VOV H122 H122 H H 0 -17.218 19.756 120.473 +VOV H121 H121 H H 0 -18.611 20.431 120.280 +VOV H132 H132 H H 0 -17.852 22.448 121.111 +VOV H131 H131 H H 0 -16.842 21.965 119.987 +VOV H171 H171 H H 0 -15.880 18.766 122.023 +VOV H222 H222 H H 0 -12.541 17.263 122.222 +VOV H223 H223 H H 0 -13.682 18.200 121.675 +VOV H221 H221 H H 0 -13.738 16.643 121.391 +VOV H232 H232 H H 0 -12.313 15.266 123.583 +VOV H231 H231 H H 0 -12.789 14.707 124.970 +VOV H242 H242 H H 0 -11.730 16.437 126.111 +VOV H241 H241 H H 0 -11.385 17.174 124.747 +VOV H281 H281 H H 0 -14.187 15.221 126.747 +VOV H331 H331 H H 0 -16.958 14.282 131.072 +VOV H332 H332 H H 0 -18.334 15.034 130.931 +VOV H333 H333 H H 0 -17.070 15.805 131.490 +VOV H341 H341 H H 0 -14.621 14.595 130.338 +VOV H342 H342 H H 0 -13.851 14.764 128.998 +VOV H352 H352 H H 0 -14.700 12.480 130.035 +VOV H351 H351 H H 0 -13.928 12.654 128.665 +VOV H391 H391 H H 0 -19.377 16.676 129.692 +VOV H441 H441 H H 0 -21.635 16.990 129.954 +VOV H442 H442 H H 0 -22.849 17.801 129.366 +VOV H443 H443 H H 0 -21.741 18.549 130.215 +VOV H451 H451 H H 0 -23.024 19.848 126.089 +VOV H462 H462 H H 0 -24.628 20.372 127.351 +VOV H461 H461 H H 0 -23.852 19.817 128.673 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VOV C06 C(C[5a]C[5a]N[5a])2(H) +VOV C07 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +VOV C08 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +VOV C09 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +VOV C10 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +VOV C11 C(C[5a]C[5a]2)(H)3 +VOV C12 C(C[5a]C[5a]2)(CCHH)(H)2 +VOV C13 C(CC[5a]HH)(COO)(H)2 +VOV C14 C(CCHH)(O)2 +VOV C17 C(C[5a]C[5a]N[5a])2(H) +VOV C18 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +VOV C19 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +VOV C20 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +VOV C21 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +VOV C22 C(C[5a]C[5a]2)(H)3 +VOV C23 C(C[5a]C[5a]2)(CCHH)(H)2 +VOV C24 C(CC[5a]HH)(COO)(H)2 +VOV C25 C(CCHH)(O)2 +VOV C28 C(C[5a]C[5a]N[5a])2(H) +VOV C29 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +VOV C30 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +VOV C31 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +VOV C32 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +VOV C33 C(C[5a]C[5a]2)(H)3 +VOV C34 C(C[5a]C[5a]2)(CCHH)(H)2 +VOV C35 C(CC[5a]HH)(COO)(H)2 +VOV C36 C(CCHH)(O)2 +VOV C39 C(C[5a]C[5a]N[5a])2(H) +VOV C40 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +VOV C41 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +VOV C42 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +VOV C43 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +VOV C44 C(C[5a]C[5a]2)(H)3 +VOV C45 C(C[5a]C[5a]2)(CHH)(H) +VOV C46 C(CC[5a]H)(H)2 +VOV N02 N[5a](C[5a]C[5a]C)2{2|C<4>} +VOV N03 N[5a](C[5a]C[5a]C)2{2|C<4>} +VOV N04 N[5a](C[5a]C[5a]C)2{2|C<4>} +VOV N05 N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +VOV O15 O(CCO) +VOV O16 O(CCO) +VOV O26 O(CCO) +VOV O27 O(CCO) +VOV O37 O(CCO) +VOV O38 O(CCO) +VOV H061 H(CC[5a]2) +VOV H112 H(CC[5a]HH) +VOV H111 H(CC[5a]HH) +VOV H113 H(CC[5a]HH) +VOV H122 H(CC[5a]CH) +VOV H121 H(CC[5a]CH) +VOV H132 H(CCCH) +VOV H131 H(CCCH) +VOV H171 H(CC[5a]2) +VOV H222 H(CC[5a]HH) +VOV H223 H(CC[5a]HH) +VOV H221 H(CC[5a]HH) +VOV H232 H(CC[5a]CH) +VOV H231 H(CC[5a]CH) +VOV H242 H(CCCH) +VOV H241 H(CCCH) +VOV H281 H(CC[5a]2) +VOV H331 H(CC[5a]HH) +VOV H332 H(CC[5a]HH) +VOV H333 H(CC[5a]HH) +VOV H341 H(CC[5a]CH) +VOV H342 H(CC[5a]CH) +VOV H352 H(CCCH) +VOV H351 H(CCCH) +VOV H391 H(CC[5a]2) +VOV H441 H(CC[5a]HH) +VOV H442 H(CC[5a]HH) +VOV H443 H(CC[5a]HH) +VOV H451 H(CC[5a]C) +VOV H462 H(CCH) +VOV H461 H(CCH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +VOV N02 FE SINGLE n 1.9 0.06 1.9 0.06 +VOV N03 FE SINGLE n 1.9 0.06 1.9 0.06 +VOV FE N05 SINGLE n 1.9 0.06 1.9 0.06 +VOV FE N04 SINGLE n 1.9 0.06 1.9 0.06 +VOV C12 C13 SINGLE n 1.526 0.0100 1.526 0.0100 +VOV C09 C12 SINGLE n 1.502 0.0100 1.502 0.0100 +VOV C13 C14 SINGLE n 1.526 0.0100 1.526 0.0100 +VOV C14 O16 DOUBLE n 1.249 0.0161 1.249 0.0161 +VOV C14 O15 SINGLE n 1.249 0.0161 1.249 0.0161 +VOV C19 C22 SINGLE n 1.501 0.0106 1.501 0.0106 +VOV C08 C11 SINGLE n 1.501 0.0106 1.501 0.0106 +VOV C08 C09 DOUBLE y 1.361 0.0149 1.361 0.0149 +VOV C09 C10 SINGLE y 1.374 0.0147 1.374 0.0147 +VOV C07 C08 SINGLE y 1.361 0.0165 1.361 0.0165 +VOV C10 C17 DOUBLE n 1.393 0.0200 1.393 0.0200 +VOV C17 C18 SINGLE n 1.393 0.0200 1.393 0.0200 +VOV C10 N02 SINGLE y 1.350 0.0200 1.350 0.0200 +VOV C18 C19 SINGLE y 1.361 0.0165 1.361 0.0165 +VOV C19 C20 DOUBLE y 1.361 0.0149 1.361 0.0149 +VOV C18 N03 DOUBLE y 1.350 0.0200 1.350 0.0200 +VOV C07 N02 SINGLE y 1.350 0.0200 1.350 0.0200 +VOV C06 C07 DOUBLE n 1.393 0.0200 1.393 0.0200 +VOV C20 C23 SINGLE n 1.502 0.0100 1.502 0.0100 +VOV C20 C21 SINGLE y 1.374 0.0147 1.374 0.0147 +VOV C23 C24 SINGLE n 1.526 0.0100 1.526 0.0100 +VOV C25 O27 DOUBLE n 1.249 0.0161 1.249 0.0161 +VOV C21 N03 SINGLE y 1.350 0.0200 1.350 0.0200 +VOV C24 C25 SINGLE n 1.526 0.0100 1.526 0.0100 +VOV C06 C43 SINGLE n 1.407 0.0200 1.407 0.0200 +VOV C25 O26 SINGLE n 1.249 0.0161 1.249 0.0161 +VOV C21 C28 DOUBLE n 1.393 0.0200 1.393 0.0200 +VOV C43 N05 DOUBLE y 1.388 0.0142 1.388 0.0142 +VOV C42 C43 SINGLE y 1.388 0.0111 1.388 0.0111 +VOV C45 C46 DOUBLE n 1.306 0.0200 1.306 0.0200 +VOV C28 C29 SINGLE n 1.393 0.0200 1.393 0.0200 +VOV C40 N05 SINGLE y 1.350 0.0200 1.350 0.0200 +VOV C42 C45 SINGLE n 1.456 0.0200 1.456 0.0200 +VOV C41 C42 DOUBLE y 1.401 0.0200 1.401 0.0200 +VOV C29 N04 SINGLE y 1.350 0.0200 1.350 0.0200 +VOV C32 N04 SINGLE y 1.350 0.0200 1.350 0.0200 +VOV C29 C30 DOUBLE y 1.374 0.0147 1.374 0.0147 +VOV C40 C41 SINGLE y 1.379 0.0175 1.379 0.0175 +VOV C39 C40 DOUBLE n 1.393 0.0200 1.393 0.0200 +VOV C41 C44 SINGLE n 1.500 0.0100 1.500 0.0100 +VOV C32 C39 SINGLE n 1.393 0.0200 1.393 0.0200 +VOV C31 C32 DOUBLE y 1.361 0.0165 1.361 0.0165 +VOV C30 C34 SINGLE n 1.502 0.0100 1.502 0.0100 +VOV C30 C31 SINGLE y 1.361 0.0149 1.361 0.0149 +VOV C36 O37 DOUBLE n 1.249 0.0161 1.249 0.0161 +VOV C34 C35 SINGLE n 1.526 0.0100 1.526 0.0100 +VOV C36 O38 SINGLE n 1.249 0.0161 1.249 0.0161 +VOV C35 C36 SINGLE n 1.526 0.0100 1.526 0.0100 +VOV C31 C33 SINGLE n 1.501 0.0106 1.501 0.0106 +VOV C06 H061 SINGLE n 1.085 0.0150 0.948 0.0107 +VOV C11 H112 SINGLE n 1.092 0.0100 0.971 0.0135 +VOV C11 H111 SINGLE n 1.092 0.0100 0.971 0.0135 +VOV C11 H113 SINGLE n 1.092 0.0100 0.971 0.0135 +VOV C12 H122 SINGLE n 1.092 0.0100 0.983 0.0149 +VOV C12 H121 SINGLE n 1.092 0.0100 0.983 0.0149 +VOV C13 H132 SINGLE n 1.092 0.0100 0.985 0.0125 +VOV C13 H131 SINGLE n 1.092 0.0100 0.985 0.0125 +VOV C17 H171 SINGLE n 1.085 0.0150 0.948 0.0107 +VOV C22 H222 SINGLE n 1.092 0.0100 0.971 0.0135 +VOV C22 H223 SINGLE n 1.092 0.0100 0.971 0.0135 +VOV C22 H221 SINGLE n 1.092 0.0100 0.971 0.0135 +VOV C23 H232 SINGLE n 1.092 0.0100 0.983 0.0149 +VOV C23 H231 SINGLE n 1.092 0.0100 0.983 0.0149 +VOV C24 H242 SINGLE n 1.092 0.0100 0.985 0.0125 +VOV C24 H241 SINGLE n 1.092 0.0100 0.985 0.0125 +VOV C28 H281 SINGLE n 1.085 0.0150 0.948 0.0107 +VOV C33 H331 SINGLE n 1.092 0.0100 0.971 0.0135 +VOV C33 H332 SINGLE n 1.092 0.0100 0.971 0.0135 +VOV C33 H333 SINGLE n 1.092 0.0100 0.971 0.0135 +VOV C34 H341 SINGLE n 1.092 0.0100 0.983 0.0149 +VOV C34 H342 SINGLE n 1.092 0.0100 0.983 0.0149 +VOV C35 H352 SINGLE n 1.092 0.0100 0.985 0.0125 +VOV C35 H351 SINGLE n 1.092 0.0100 0.985 0.0125 +VOV C39 H391 SINGLE n 1.085 0.0150 0.948 0.0107 +VOV C44 H441 SINGLE n 1.092 0.0100 0.971 0.0135 +VOV C44 H442 SINGLE n 1.092 0.0100 0.971 0.0135 +VOV C44 H443 SINGLE n 1.092 0.0100 0.971 0.0135 +VOV C45 H451 SINGLE n 1.085 0.0150 0.945 0.0100 +VOV C46 H462 SINGLE n 1.085 0.0150 0.943 0.0100 +VOV C46 H461 SINGLE n 1.085 0.0150 0.943 0.0100 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +VOV FE N02 C10 127.3755 5.0 +VOV FE N02 C07 127.3755 5.0 +VOV FE N03 C18 127.3755 5.0 +VOV FE N03 C21 127.3755 5.0 +VOV FE N05 C43 127.1020 5.0 +VOV FE N05 C40 127.1020 5.0 +VOV FE N04 C29 127.3755 5.0 +VOV FE N04 C32 127.3755 5.0 +VOV C07 C06 C43 124.237 3.00 +VOV C07 C06 H061 117.882 3.00 +VOV C43 C06 H061 117.882 3.00 +VOV C08 C07 N02 108.743 1.50 +VOV C08 C07 C06 128.506 3.00 +VOV N02 C07 C06 122.751 3.00 +VOV C11 C08 C09 124.744 3.00 +VOV C11 C08 C07 126.624 1.50 +VOV C09 C08 C07 108.632 3.00 +VOV C12 C09 C08 125.990 1.50 +VOV C12 C09 C10 125.377 3.00 +VOV C08 C09 C10 108.632 3.00 +VOV C09 C10 C17 128.506 3.00 +VOV C09 C10 N02 108.743 1.50 +VOV C17 C10 N02 122.751 3.00 +VOV C08 C11 H112 109.572 1.50 +VOV C08 C11 H111 109.572 1.50 +VOV C08 C11 H113 109.572 1.50 +VOV H112 C11 H111 109.322 1.87 +VOV H112 C11 H113 109.322 1.87 +VOV H111 C11 H113 109.322 1.87 +VOV C13 C12 C09 113.932 3.00 +VOV C13 C12 H122 108.631 1.50 +VOV C13 C12 H121 108.631 1.50 +VOV C09 C12 H122 109.001 1.50 +VOV C09 C12 H121 109.001 1.50 +VOV H122 C12 H121 107.419 2.31 +VOV C12 C13 C14 114.716 3.00 +VOV C12 C13 H132 108.790 1.50 +VOV C12 C13 H131 108.790 1.50 +VOV C14 C13 H132 108.586 1.50 +VOV C14 C13 H131 108.586 1.50 +VOV H132 C13 H131 107.505 1.50 +VOV C13 C14 O16 117.968 3.00 +VOV C13 C14 O15 117.968 3.00 +VOV O16 C14 O15 124.063 1.82 +VOV C10 C17 C18 124.237 3.00 +VOV C10 C17 H171 117.882 3.00 +VOV C18 C17 H171 117.882 3.00 +VOV C17 C18 C19 128.506 3.00 +VOV C17 C18 N03 122.751 3.00 +VOV C19 C18 N03 108.743 1.50 +VOV C22 C19 C18 126.624 1.50 +VOV C22 C19 C20 124.744 3.00 +VOV C18 C19 C20 108.632 3.00 +VOV C19 C20 C23 125.990 1.50 +VOV C19 C20 C21 108.632 3.00 +VOV C23 C20 C21 125.377 3.00 +VOV C20 C21 N03 108.743 1.50 +VOV C20 C21 C28 128.506 3.00 +VOV N03 C21 C28 122.751 3.00 +VOV C19 C22 H222 109.572 1.50 +VOV C19 C22 H223 109.572 1.50 +VOV C19 C22 H221 109.572 1.50 +VOV H222 C22 H223 109.322 1.87 +VOV H222 C22 H221 109.322 1.87 +VOV H223 C22 H221 109.322 1.87 +VOV C20 C23 C24 113.932 3.00 +VOV C20 C23 H232 109.001 1.50 +VOV C20 C23 H231 109.001 1.50 +VOV C24 C23 H232 108.631 1.50 +VOV C24 C23 H231 108.631 1.50 +VOV H232 C23 H231 107.419 2.31 +VOV C23 C24 C25 114.716 3.00 +VOV C23 C24 H242 108.790 1.50 +VOV C23 C24 H241 108.790 1.50 +VOV C25 C24 H242 108.586 1.50 +VOV C25 C24 H241 108.586 1.50 +VOV H242 C24 H241 107.505 1.50 +VOV O27 C25 C24 117.968 3.00 +VOV O27 C25 O26 124.063 1.82 +VOV C24 C25 O26 117.968 3.00 +VOV C21 C28 C29 124.237 3.00 +VOV C21 C28 H281 117.882 3.00 +VOV C29 C28 H281 117.882 3.00 +VOV C28 C29 N04 122.751 3.00 +VOV C28 C29 C30 128.506 3.00 +VOV N04 C29 C30 108.743 1.50 +VOV C29 C30 C34 125.377 3.00 +VOV C29 C30 C31 108.632 3.00 +VOV C34 C30 C31 125.990 1.50 +VOV C32 C31 C30 108.632 3.00 +VOV C32 C31 C33 126.624 1.50 +VOV C30 C31 C33 124.744 3.00 +VOV N04 C32 C39 122.751 3.00 +VOV N04 C32 C31 108.743 1.50 +VOV C39 C32 C31 128.506 3.00 +VOV C31 C33 H331 109.572 1.50 +VOV C31 C33 H332 109.572 1.50 +VOV C31 C33 H333 109.572 1.50 +VOV H331 C33 H332 109.322 1.87 +VOV H331 C33 H333 109.322 1.87 +VOV H332 C33 H333 109.322 1.87 +VOV C30 C34 C35 113.932 3.00 +VOV C30 C34 H341 109.001 1.50 +VOV C30 C34 H342 109.001 1.50 +VOV C35 C34 H341 108.631 1.50 +VOV C35 C34 H342 108.631 1.50 +VOV H341 C34 H342 107.419 2.31 +VOV C34 C35 C36 114.716 3.00 +VOV C34 C35 H352 108.790 1.50 +VOV C34 C35 H351 108.790 1.50 +VOV C36 C35 H352 108.586 1.50 +VOV C36 C35 H351 108.586 1.50 +VOV H352 C35 H351 107.505 1.50 +VOV O37 C36 O38 124.063 1.82 +VOV O37 C36 C35 117.968 3.00 +VOV O38 C36 C35 117.968 3.00 +VOV C40 C39 C32 124.237 3.00 +VOV C40 C39 H391 117.882 3.00 +VOV C32 C39 H391 117.882 3.00 +VOV N05 C40 C41 109.291 1.50 +VOV N05 C40 C39 122.477 3.00 +VOV C41 C40 C39 128.232 3.00 +VOV C42 C41 C40 108.186 3.00 +VOV C42 C41 C44 125.036 3.00 +VOV C40 C41 C44 126.778 1.50 +VOV C43 C42 C45 126.798 3.00 +VOV C43 C42 C41 107.432 3.00 +VOV C45 C42 C41 125.770 3.00 +VOV C06 C43 N05 121.757 3.00 +VOV C06 C43 C42 128.949 3.00 +VOV N05 C43 C42 109.294 2.29 +VOV C41 C44 H441 109.572 1.50 +VOV C41 C44 H442 109.572 1.50 +VOV C41 C44 H443 109.572 1.50 +VOV H441 C44 H442 109.322 1.87 +VOV H441 C44 H443 109.322 1.87 +VOV H442 C44 H443 109.322 1.87 +VOV C46 C45 C42 127.109 3.00 +VOV C46 C45 H451 116.872 2.59 +VOV C42 C45 H451 116.019 1.61 +VOV C45 C46 H462 119.970 1.50 +VOV C45 C46 H461 119.970 1.50 +VOV H462 C46 H461 120.061 1.50 +VOV C10 N02 C07 105.249 3.00 +VOV C18 N03 C21 105.249 3.00 +VOV C29 N04 C32 105.249 3.00 +VOV C43 N05 C40 105.796 3.00 +VOV N02 FE N03 87.8 5.52 +VOV N02 FE N04 157.26 7.8 +VOV N02 FE N05 87.8 5.52 +VOV N03 FE N04 87.8 5.52 +VOV N03 FE N05 157.26 7.8 +VOV N04 FE N05 87.8 5.52 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +VOV sp2_sp2_1 C43 C06 C07 C08 180.000 5.0 2 +VOV sp2_sp2_2 C07 C06 C43 N05 0.000 5.0 2 +VOV const_0 C17 C18 C19 C22 0.000 0.0 1 +VOV const_1 C17 C18 N03 C21 180.000 0.0 1 +VOV const_2 C22 C19 C20 C23 0.000 0.0 1 +VOV sp2_sp3_1 C18 C19 C22 H222 150.000 20.0 6 +VOV const_3 C23 C20 C21 C28 0.000 0.0 1 +VOV sp2_sp3_2 C19 C20 C23 C24 -90.000 20.0 6 +VOV sp2_sp2_3 C20 C21 C28 C29 180.000 5.0 2 +VOV const_4 C28 C21 N03 C18 180.000 0.0 1 +VOV sp3_sp3_1 C20 C23 C24 C25 180.000 10.0 3 +VOV sp2_sp3_3 O27 C25 C24 C23 120.000 20.0 6 +VOV sp2_sp2_4 C21 C28 C29 N04 0.000 5.0 2 +VOV const_5 C28 C29 C30 C34 0.000 0.0 1 +VOV const_6 C28 C29 N04 C32 180.000 0.0 1 +VOV const_7 C06 C07 C08 C11 0.000 0.0 1 +VOV const_8 C06 C07 N02 C10 180.000 0.0 1 +VOV const_9 C34 C30 C31 C33 0.000 0.0 1 +VOV sp2_sp3_4 C29 C30 C34 C35 -90.000 20.0 6 +VOV const_10 C33 C31 C32 C39 0.000 0.0 1 +VOV sp2_sp3_5 C32 C31 C33 H331 150.000 20.0 6 +VOV sp2_sp2_5 N04 C32 C39 C40 0.000 5.0 2 +VOV const_11 C39 C32 N04 C29 180.000 0.0 1 +VOV sp3_sp3_2 C30 C34 C35 C36 180.000 10.0 3 +VOV sp2_sp3_6 O37 C36 C35 C34 120.000 20.0 6 +VOV sp2_sp2_6 C32 C39 C40 N05 0.000 5.0 2 +VOV const_12 C39 C40 C41 C44 0.000 0.0 1 +VOV const_13 C39 C40 N05 C43 180.000 0.0 1 +VOV const_14 C44 C41 C42 C45 0.000 0.0 1 +VOV sp2_sp3_7 C42 C41 C44 H441 150.000 20.0 6 +VOV const_15 C11 C08 C09 C12 0.000 0.0 1 +VOV sp2_sp3_8 C09 C08 C11 H112 150.000 20.0 6 +VOV const_16 C45 C42 C43 C06 0.000 0.0 1 +VOV sp2_sp2_7 C43 C42 C45 C46 180.000 5.0 2 +VOV const_17 C06 C43 N05 C40 180.000 0.0 1 +VOV sp2_sp2_8 C42 C45 C46 H462 180.000 5.0 2 +VOV const_18 C12 C09 C10 C17 0.000 0.0 1 +VOV sp2_sp3_9 C08 C09 C12 C13 -90.000 20.0 6 +VOV const_19 C17 C10 N02 C07 180.000 0.0 1 +VOV sp2_sp2_9 C09 C10 C17 C18 180.000 5.0 2 +VOV sp3_sp3_3 C09 C12 C13 C14 180.000 10.0 3 +VOV sp2_sp3_10 O16 C14 C13 C12 120.000 20.0 6 +VOV sp2_sp2_10 C10 C17 C18 C19 180.000 5.0 2 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +VOV plan-14 FE 0.060 +VOV plan-14 N02 0.060 +VOV plan-14 C10 0.060 +VOV plan-14 C07 0.060 +VOV plan-15 FE 0.060 +VOV plan-15 N03 0.060 +VOV plan-15 C18 0.060 +VOV plan-15 C21 0.060 +VOV plan-16 FE 0.060 +VOV plan-16 N05 0.060 +VOV plan-16 C43 0.060 +VOV plan-16 C40 0.060 +VOV plan-17 FE 0.060 +VOV plan-17 N04 0.060 +VOV plan-17 C29 0.060 +VOV plan-17 C32 0.060 +VOV plan-1 C17 0.020 +VOV plan-1 C18 0.020 +VOV plan-1 C19 0.020 +VOV plan-1 C20 0.020 +VOV plan-1 C21 0.020 +VOV plan-1 C22 0.020 +VOV plan-1 C23 0.020 +VOV plan-1 C28 0.020 +VOV plan-1 N03 0.020 +VOV plan-2 C28 0.020 +VOV plan-2 C29 0.020 +VOV plan-2 C30 0.020 +VOV plan-2 C31 0.020 +VOV plan-2 C32 0.020 +VOV plan-2 C33 0.020 +VOV plan-2 C34 0.020 +VOV plan-2 C39 0.020 +VOV plan-2 N04 0.020 +VOV plan-3 C06 0.020 +VOV plan-3 C07 0.020 +VOV plan-3 C08 0.020 +VOV plan-3 C09 0.020 +VOV plan-3 C10 0.020 +VOV plan-3 C11 0.020 +VOV plan-3 C12 0.020 +VOV plan-3 C17 0.020 +VOV plan-3 N02 0.020 +VOV plan-4 C06 0.020 +VOV plan-4 C39 0.020 +VOV plan-4 C40 0.020 +VOV plan-4 C41 0.020 +VOV plan-4 C42 0.020 +VOV plan-4 C43 0.020 +VOV plan-4 C44 0.020 +VOV plan-4 C45 0.020 +VOV plan-4 N05 0.020 +VOV plan-5 C06 0.020 +VOV plan-5 C07 0.020 +VOV plan-5 C43 0.020 +VOV plan-5 H061 0.020 +VOV plan-6 C13 0.020 +VOV plan-6 C14 0.020 +VOV plan-6 O15 0.020 +VOV plan-6 O16 0.020 +VOV plan-7 C10 0.020 +VOV plan-7 C17 0.020 +VOV plan-7 C18 0.020 +VOV plan-7 H171 0.020 +VOV plan-8 C24 0.020 +VOV plan-8 C25 0.020 +VOV plan-8 O26 0.020 +VOV plan-8 O27 0.020 +VOV plan-9 C21 0.020 +VOV plan-9 C28 0.020 +VOV plan-9 C29 0.020 +VOV plan-9 H281 0.020 +VOV plan-10 C35 0.020 +VOV plan-10 C36 0.020 +VOV plan-10 O37 0.020 +VOV plan-10 O38 0.020 +VOV plan-11 C32 0.020 +VOV plan-11 C39 0.020 +VOV plan-11 C40 0.020 +VOV plan-11 H391 0.020 +VOV plan-12 C42 0.020 +VOV plan-12 C45 0.020 +VOV plan-12 C46 0.020 +VOV plan-12 H451 0.020 +VOV plan-13 C45 0.020 +VOV plan-13 C46 0.020 +VOV plan-13 H461 0.020 +VOV plan-13 H462 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VOV ring-1 C18 YES +VOV ring-1 C19 YES +VOV ring-1 C20 YES +VOV ring-1 C21 YES +VOV ring-1 N03 YES +VOV ring-2 C29 YES +VOV ring-2 C30 YES +VOV ring-2 C31 YES +VOV ring-2 C32 YES +VOV ring-2 N04 YES +VOV ring-3 C07 YES +VOV ring-3 C08 YES +VOV ring-3 C09 YES +VOV ring-3 C10 YES +VOV ring-3 N02 YES +VOV ring-4 C40 YES +VOV ring-4 C41 YES +VOV ring-4 C42 YES +VOV ring-4 C43 YES +VOV ring-4 N05 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VOV acedrg 311 'dictionary generator' +VOV 'acedrg_database' 12 'data source' +VOV rdkit 2019.09.1 'Chemoinformatics tool' +VOV servalcat 0.4.93 'optimization tool' +VOV metalCoord 0.1.63 'metal coordination analysis' diff --git a/v/VPC.cif b/v/VPC.cif new file mode 100644 index 000000000..94a7162b8 --- /dev/null +++ b/v/VPC.cif @@ -0,0 +1,571 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +VPC VPC "Phthalocyanine containing GA" NON-POLYMER 56 40 . + +data_comp_VPC +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +VPC GA GA GA GA 2.00 65.108 -55.170 -8.696 +VPC C24 C24 C CR16 0 68.972 -51.188 -9.133 +VPC C23 C23 C CR16 0 70.314 -51.189 -9.455 +VPC C22 C22 C CR16 0 70.987 -52.373 -9.762 +VPC C21 C21 C CR16 0 70.339 -53.591 -9.756 +VPC C5 C5 C CR56 0 68.986 -53.594 -9.432 +VPC C6 C6 C CR56 0 68.315 -52.414 -9.126 +VPC C7 C7 C CR5 0 66.957 -52.798 -8.848 +VPC N3 N3 N N 0 65.974 -51.911 -8.503 +VPC C4 C4 C CR5 0 64.672 -52.228 -8.230 +VPC N1 N1 N NRD5 1 64.130 -53.449 -8.250 +VPC C1 C1 C CR56 0 63.675 -51.255 -7.871 +VPC C25 C25 C CR16 0 63.710 -49.874 -7.710 +VPC C26 C26 C CR16 0 62.535 -49.247 -7.351 +VPC C27 C27 C CR16 0 61.355 -49.968 -7.157 +VPC C28 C28 C CR16 0 61.316 -51.338 -7.316 +VPC C2 C2 C CR56 0 62.498 -51.974 -7.678 +VPC C3 C3 C CR5 0 62.837 -53.350 -7.928 +VPC N7 N7 N N 0 61.939 -54.378 -7.839 +VPC C16 C16 C CR5 0 62.212 -55.699 -8.067 +VPC N6 N6 N NRD5 -1 63.394 -56.218 -8.414 +VPC C13 C13 C CR56 0 61.230 -56.745 -7.960 +VPC C29 C29 C CR16 0 59.878 -56.749 -7.636 +VPC C30 C30 C CR16 0 59.230 -57.966 -7.631 +VPC C31 C31 C CR16 0 59.903 -59.150 -7.937 +VPC C32 C32 C CR16 0 61.244 -59.151 -8.259 +VPC C14 C14 C CR56 0 61.902 -57.926 -8.266 +VPC C15 C15 C CR5 0 63.260 -57.541 -8.545 +VPC N8 N8 N N 0 64.243 -58.428 -8.889 +VPC C12 C12 C CR5 0 65.545 -58.112 -9.162 +VPC N4 N4 N NRD5 1 66.087 -56.890 -9.142 +VPC C9 C9 C CR56 0 66.542 -59.084 -9.521 +VPC C17 C17 C CR16 0 66.507 -60.465 -9.683 +VPC C18 C18 C CR16 0 67.682 -61.092 -10.041 +VPC C19 C19 C CR16 0 68.861 -60.371 -10.236 +VPC C20 C20 C CR16 0 68.901 -59.002 -10.077 +VPC C10 C10 C CR56 0 67.719 -58.365 -9.715 +VPC C11 C11 C CR5 0 67.380 -56.989 -9.465 +VPC N5 N5 N N 0 68.277 -55.961 -9.553 +VPC C8 C8 C CR5 0 68.004 -54.640 -9.326 +VPC N2 N2 N NRD5 -1 66.822 -54.122 -8.978 +VPC H1 H1 H H 0 68.522 -50.386 -8.927 +VPC H2 H2 H H 0 70.786 -50.374 -9.468 +VPC H3 H3 H H 0 71.904 -52.339 -9.978 +VPC H4 H4 H H 0 70.798 -54.388 -9.964 +VPC H5 H5 H H 0 64.504 -49.382 -7.840 +VPC H6 H6 H H 0 62.527 -48.311 -7.234 +VPC H7 H7 H H 0 60.569 -49.508 -6.912 +VPC H8 H8 H H 0 60.517 -51.820 -7.184 +VPC H9 H9 H H 0 59.419 -55.952 -7.428 +VPC H10 H10 H H 0 58.313 -58.000 -7.415 +VPC H11 H11 H H 0 59.430 -59.966 -7.924 +VPC H12 H12 H H 0 61.695 -59.953 -8.466 +VPC H13 H13 H H 0 65.713 -60.957 -9.553 +VPC H14 H14 H H 0 67.689 -62.028 -10.158 +VPC H15 H15 H H 0 69.648 -60.831 -10.481 +VPC H16 H16 H H 0 69.700 -58.519 -10.209 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VPC C24 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +VPC C23 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +VPC C22 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +VPC C21 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +VPC C5 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|H<1>} +VPC C6 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|H<1>} +VPC C7 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(NC[5a]){1|H<1>,1|N<2>,2|C<3>} +VPC N3 N(C[5a]C[5a,6a]N[5a])2 +VPC C4 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(NC[5a]){1|H<1>,1|N<2>,2|C<3>} +VPC N1 N[5a](C[5a]C[5a,6a]N)2{2|C<3>} +VPC C1 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|H<1>} +VPC C25 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +VPC C26 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +VPC C27 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +VPC C28 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +VPC C2 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|H<1>} +VPC C3 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(NC[5a]){1|H<1>,1|N<2>,2|C<3>} +VPC N7 N(C[5a]C[5a,6a]N[5a])2 +VPC C16 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(NC[5a]){1|H<1>,1|N<2>,2|C<3>} +VPC N6 N[5a](C[5a]C[5a,6a]N)2{2|C<3>} +VPC C13 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|H<1>} +VPC C29 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +VPC C30 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +VPC C31 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +VPC C32 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +VPC C14 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|H<1>} +VPC C15 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(NC[5a]){1|H<1>,1|N<2>,2|C<3>} +VPC N8 N(C[5a]C[5a,6a]N[5a])2 +VPC C12 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(NC[5a]){1|H<1>,1|N<2>,2|C<3>} +VPC N4 N[5a](C[5a]C[5a,6a]N)2{2|C<3>} +VPC C9 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|H<1>} +VPC C17 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +VPC C18 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +VPC C19 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +VPC C20 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +VPC C10 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|H<1>} +VPC C11 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(NC[5a]){1|H<1>,1|N<2>,2|C<3>} +VPC N5 N(C[5a]C[5a,6a]N[5a])2 +VPC C8 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(NC[5a]){1|H<1>,1|N<2>,2|C<3>} +VPC N2 N[5a](C[5a]C[5a,6a]N)2{2|C<3>} +VPC H1 H(C[6a]C[5a,6a]C[6a]) +VPC H2 H(C[6a]C[6a]2) +VPC H3 H(C[6a]C[6a]2) +VPC H4 H(C[6a]C[5a,6a]C[6a]) +VPC H5 H(C[6a]C[5a,6a]C[6a]) +VPC H6 H(C[6a]C[6a]2) +VPC H7 H(C[6a]C[6a]2) +VPC H8 H(C[6a]C[5a,6a]C[6a]) +VPC H9 H(C[6a]C[5a,6a]C[6a]) +VPC H10 H(C[6a]C[6a]2) +VPC H11 H(C[6a]C[6a]2) +VPC H12 H(C[6a]C[5a,6a]C[6a]) +VPC H13 H(C[6a]C[5a,6a]C[6a]) +VPC H14 H(C[6a]C[6a]2) +VPC H15 H(C[6a]C[6a]2) +VPC H16 H(C[6a]C[5a,6a]C[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +VPC N1 GA SINGLE n 1.93 0.2 1.93 0.2 +VPC N6 GA SINGLE n 1.93 0.2 1.93 0.2 +VPC N4 GA SINGLE n 1.93 0.2 1.93 0.2 +VPC N2 GA SINGLE n 1.93 0.2 1.93 0.2 +VPC C24 C23 DOUBLE y 1.379 0.0113 1.379 0.0113 +VPC C24 C6 SINGLE y 1.391 0.0106 1.391 0.0106 +VPC C23 C22 SINGLE y 1.395 0.0120 1.395 0.0120 +VPC C22 C21 DOUBLE y 1.379 0.0113 1.379 0.0113 +VPC C21 C5 SINGLE y 1.391 0.0106 1.391 0.0106 +VPC C5 C6 DOUBLE y 1.395 0.0122 1.395 0.0122 +VPC C5 C8 SINGLE y 1.440 0.0196 1.440 0.0196 +VPC C6 C7 SINGLE y 1.440 0.0196 1.440 0.0196 +VPC C7 N3 DOUBLE n 1.360 0.0200 1.360 0.0200 +VPC C7 N2 SINGLE y 1.330 0.0200 1.330 0.0200 +VPC N3 C4 SINGLE n 1.360 0.0200 1.360 0.0200 +VPC C4 N1 DOUBLE y 1.330 0.0200 1.330 0.0200 +VPC C4 C1 SINGLE y 1.440 0.0196 1.440 0.0196 +VPC N1 C3 SINGLE y 1.330 0.0200 1.330 0.0200 +VPC C1 C25 DOUBLE y 1.391 0.0106 1.391 0.0106 +VPC C1 C2 SINGLE y 1.395 0.0122 1.395 0.0122 +VPC C25 C26 SINGLE y 1.379 0.0113 1.379 0.0113 +VPC C26 C27 DOUBLE y 1.395 0.0120 1.395 0.0120 +VPC C27 C28 SINGLE y 1.379 0.0113 1.379 0.0113 +VPC C28 C2 DOUBLE y 1.391 0.0106 1.391 0.0106 +VPC C2 C3 SINGLE y 1.440 0.0196 1.440 0.0196 +VPC C3 N7 DOUBLE n 1.360 0.0200 1.360 0.0200 +VPC N7 C16 SINGLE n 1.360 0.0200 1.360 0.0200 +VPC C16 N6 SINGLE y 1.330 0.0200 1.330 0.0200 +VPC C16 C13 DOUBLE y 1.440 0.0196 1.440 0.0196 +VPC N6 C15 SINGLE y 1.330 0.0200 1.330 0.0200 +VPC C13 C29 SINGLE y 1.391 0.0106 1.391 0.0106 +VPC C13 C14 SINGLE y 1.395 0.0122 1.395 0.0122 +VPC C29 C30 DOUBLE y 1.379 0.0113 1.379 0.0113 +VPC C30 C31 SINGLE y 1.395 0.0120 1.395 0.0120 +VPC C31 C32 DOUBLE y 1.379 0.0113 1.379 0.0113 +VPC C32 C14 SINGLE y 1.391 0.0106 1.391 0.0106 +VPC C14 C15 DOUBLE y 1.440 0.0196 1.440 0.0196 +VPC C15 N8 SINGLE n 1.360 0.0200 1.360 0.0200 +VPC N8 C12 DOUBLE n 1.360 0.0200 1.360 0.0200 +VPC C12 N4 SINGLE y 1.330 0.0200 1.330 0.0200 +VPC C12 C9 SINGLE y 1.440 0.0196 1.440 0.0196 +VPC N4 C11 DOUBLE y 1.330 0.0200 1.330 0.0200 +VPC C9 C17 SINGLE y 1.391 0.0106 1.391 0.0106 +VPC C9 C10 DOUBLE y 1.395 0.0122 1.395 0.0122 +VPC C17 C18 DOUBLE y 1.379 0.0113 1.379 0.0113 +VPC C18 C19 SINGLE y 1.395 0.0120 1.395 0.0120 +VPC C19 C20 DOUBLE y 1.379 0.0113 1.379 0.0113 +VPC C20 C10 SINGLE y 1.391 0.0106 1.391 0.0106 +VPC C10 C11 SINGLE y 1.440 0.0196 1.440 0.0196 +VPC C11 N5 SINGLE n 1.360 0.0200 1.360 0.0200 +VPC N5 C8 DOUBLE n 1.360 0.0200 1.360 0.0200 +VPC C8 N2 SINGLE y 1.330 0.0200 1.330 0.0200 +VPC C24 H1 SINGLE n 1.085 0.0150 0.943 0.0168 +VPC C23 H2 SINGLE n 1.085 0.0150 0.943 0.0167 +VPC C22 H3 SINGLE n 1.085 0.0150 0.943 0.0167 +VPC C21 H4 SINGLE n 1.085 0.0150 0.943 0.0168 +VPC C25 H5 SINGLE n 1.085 0.0150 0.943 0.0168 +VPC C26 H6 SINGLE n 1.085 0.0150 0.943 0.0167 +VPC C27 H7 SINGLE n 1.085 0.0150 0.943 0.0167 +VPC C28 H8 SINGLE n 1.085 0.0150 0.943 0.0168 +VPC C29 H9 SINGLE n 1.085 0.0150 0.943 0.0168 +VPC C30 H10 SINGLE n 1.085 0.0150 0.943 0.0167 +VPC C31 H11 SINGLE n 1.085 0.0150 0.943 0.0167 +VPC C32 H12 SINGLE n 1.085 0.0150 0.943 0.0168 +VPC C17 H13 SINGLE n 1.085 0.0150 0.943 0.0168 +VPC C18 H14 SINGLE n 1.085 0.0150 0.943 0.0167 +VPC C19 H15 SINGLE n 1.085 0.0150 0.943 0.0167 +VPC C20 H16 SINGLE n 1.085 0.0150 0.943 0.0168 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +VPC GA N1 C4 126.8380 5.0 +VPC GA N1 C3 126.8380 5.0 +VPC GA N6 C16 126.8380 5.0 +VPC GA N6 C15 126.8380 5.0 +VPC GA N4 C12 126.8380 5.0 +VPC GA N4 C11 126.8380 5.0 +VPC GA N2 C7 126.8380 5.0 +VPC GA N2 C8 126.8380 5.0 +VPC C23 C24 C6 117.459 1.50 +VPC C23 C24 H1 121.048 1.50 +VPC C6 C24 H1 121.493 1.50 +VPC C24 C23 C22 121.275 1.50 +VPC C24 C23 H2 119.399 1.50 +VPC C22 C23 H2 119.322 1.50 +VPC C23 C22 C21 121.275 1.50 +VPC C23 C22 H3 119.322 1.50 +VPC C21 C22 H3 119.399 1.50 +VPC C22 C21 C5 117.459 1.50 +VPC C22 C21 H4 121.048 1.50 +VPC C5 C21 H4 121.493 1.50 +VPC C21 C5 C6 121.271 1.50 +VPC C21 C5 C8 131.832 3.00 +VPC C6 C5 C8 106.897 3.00 +VPC C24 C6 C5 121.271 1.50 +VPC C24 C6 C7 131.832 3.00 +VPC C5 C6 C7 106.897 3.00 +VPC C6 C7 N3 123.866 3.00 +VPC C6 C7 N2 109.941 1.50 +VPC N3 C7 N2 126.194 3.00 +VPC C7 N3 C4 123.123 3.00 +VPC N3 C4 N1 126.194 3.00 +VPC N3 C4 C1 123.866 3.00 +VPC N1 C4 C1 109.941 1.50 +VPC C4 N1 C3 106.324 3.00 +VPC C4 C1 C25 131.832 3.00 +VPC C4 C1 C2 106.897 3.00 +VPC C25 C1 C2 121.271 1.50 +VPC C1 C25 C26 117.459 1.50 +VPC C1 C25 H5 121.493 1.50 +VPC C26 C25 H5 121.048 1.50 +VPC C25 C26 C27 121.275 1.50 +VPC C25 C26 H6 119.399 1.50 +VPC C27 C26 H6 119.322 1.50 +VPC C26 C27 C28 121.275 1.50 +VPC C26 C27 H7 119.322 1.50 +VPC C28 C27 H7 119.399 1.50 +VPC C27 C28 C2 117.459 1.50 +VPC C27 C28 H8 121.048 1.50 +VPC C2 C28 H8 121.493 1.50 +VPC C1 C2 C28 121.271 1.50 +VPC C1 C2 C3 106.897 3.00 +VPC C28 C2 C3 131.832 3.00 +VPC N1 C3 C2 109.941 1.50 +VPC N1 C3 N7 126.194 3.00 +VPC C2 C3 N7 123.866 3.00 +VPC C3 N7 C16 123.123 3.00 +VPC N7 C16 N6 126.194 3.00 +VPC N7 C16 C13 123.866 3.00 +VPC N6 C16 C13 109.941 1.50 +VPC C16 N6 C15 106.324 3.00 +VPC C16 C13 C29 131.832 3.00 +VPC C16 C13 C14 106.897 3.00 +VPC C29 C13 C14 121.271 1.50 +VPC C13 C29 C30 117.459 1.50 +VPC C13 C29 H9 121.493 1.50 +VPC C30 C29 H9 121.048 1.50 +VPC C29 C30 C31 121.275 1.50 +VPC C29 C30 H10 119.399 1.50 +VPC C31 C30 H10 119.322 1.50 +VPC C30 C31 C32 121.275 1.50 +VPC C30 C31 H11 119.322 1.50 +VPC C32 C31 H11 119.399 1.50 +VPC C31 C32 C14 117.459 1.50 +VPC C31 C32 H12 121.048 1.50 +VPC C14 C32 H12 121.493 1.50 +VPC C13 C14 C32 121.271 1.50 +VPC C13 C14 C15 106.897 3.00 +VPC C32 C14 C15 131.832 3.00 +VPC N6 C15 C14 109.941 1.50 +VPC N6 C15 N8 126.194 3.00 +VPC C14 C15 N8 123.866 3.00 +VPC C15 N8 C12 123.123 3.00 +VPC N8 C12 N4 126.194 3.00 +VPC N8 C12 C9 123.866 3.00 +VPC N4 C12 C9 109.941 1.50 +VPC C12 N4 C11 106.324 3.00 +VPC C12 C9 C17 131.832 3.00 +VPC C12 C9 C10 106.897 3.00 +VPC C17 C9 C10 121.271 1.50 +VPC C9 C17 C18 117.459 1.50 +VPC C9 C17 H13 121.493 1.50 +VPC C18 C17 H13 121.048 1.50 +VPC C17 C18 C19 121.275 1.50 +VPC C17 C18 H14 119.399 1.50 +VPC C19 C18 H14 119.322 1.50 +VPC C18 C19 C20 121.275 1.50 +VPC C18 C19 H15 119.322 1.50 +VPC C20 C19 H15 119.399 1.50 +VPC C19 C20 C10 117.459 1.50 +VPC C19 C20 H16 121.048 1.50 +VPC C10 C20 H16 121.493 1.50 +VPC C9 C10 C20 121.271 1.50 +VPC C9 C10 C11 106.897 3.00 +VPC C20 C10 C11 131.832 3.00 +VPC N4 C11 C10 109.941 1.50 +VPC N4 C11 N5 126.194 3.00 +VPC C10 C11 N5 123.866 3.00 +VPC C11 N5 C8 123.123 3.00 +VPC C5 C8 N5 123.866 3.00 +VPC C5 C8 N2 109.941 1.50 +VPC N5 C8 N2 126.194 3.00 +VPC C7 N2 C8 106.324 3.00 +VPC N6 GA N4 90.0 5.0 +VPC N6 GA N1 90.0 5.0 +VPC N6 GA N2 180.0 5.0 +VPC N4 GA N1 180.0 5.0 +VPC N4 GA N2 90.0 5.0 +VPC N1 GA N2 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +VPC const_0 C22 C23 C24 C6 0.000 0.0 1 +VPC const_1 C23 C24 C6 C5 0.000 0.0 1 +VPC const_2 C4 C1 C25 C26 180.000 0.0 1 +VPC const_3 C4 C1 C2 C28 180.000 0.0 1 +VPC const_4 C1 C25 C26 C27 0.000 0.0 1 +VPC const_5 C25 C26 C27 C28 0.000 0.0 1 +VPC const_6 C26 C27 C28 C2 0.000 0.0 1 +VPC const_7 C1 C2 C28 C27 0.000 0.0 1 +VPC const_8 C1 C2 C3 N7 180.000 0.0 1 +VPC sp2_sp2_1 N1 C3 N7 C16 180.000 5.0 2 +VPC sp2_sp2_2 N6 C16 N7 C3 180.000 5.0 2 +VPC const_9 N7 C16 N6 C15 180.000 0.0 1 +VPC const_10 C29 C13 C16 N7 0.000 0.0 1 +VPC const_11 N8 C15 N6 C16 180.000 0.0 1 +VPC const_12 C21 C22 C23 C24 0.000 0.0 1 +VPC const_13 C16 C13 C29 C30 180.000 0.0 1 +VPC const_14 C16 C13 C14 C32 180.000 0.0 1 +VPC const_15 C13 C29 C30 C31 0.000 0.0 1 +VPC const_16 C29 C30 C31 C32 0.000 0.0 1 +VPC const_17 C30 C31 C32 C14 0.000 0.0 1 +VPC const_18 C13 C14 C32 C31 0.000 0.0 1 +VPC const_19 C13 C14 C15 N8 180.000 0.0 1 +VPC sp2_sp2_3 N6 C15 N8 C12 180.000 5.0 2 +VPC sp2_sp2_4 N4 C12 N8 C15 180.000 5.0 2 +VPC const_20 N8 C12 N4 C11 180.000 0.0 1 +VPC const_21 N8 C12 C9 C17 0.000 0.0 1 +VPC const_22 N5 C11 N4 C12 180.000 0.0 1 +VPC const_23 C5 C21 C22 C23 0.000 0.0 1 +VPC const_24 C18 C17 C9 C12 180.000 0.0 1 +VPC const_25 C20 C10 C9 C12 180.000 0.0 1 +VPC const_26 C9 C17 C18 C19 0.000 0.0 1 +VPC const_27 C17 C18 C19 C20 0.000 0.0 1 +VPC const_28 C18 C19 C20 C10 0.000 0.0 1 +VPC const_29 C9 C10 C20 C19 0.000 0.0 1 +VPC const_30 C9 C10 C11 N5 180.000 0.0 1 +VPC sp2_sp2_5 N4 C11 N5 C8 180.000 5.0 2 +VPC sp2_sp2_6 C5 C8 N5 C11 180.000 5.0 2 +VPC const_31 N5 C8 N2 C7 180.000 0.0 1 +VPC const_32 C22 C21 C5 C6 0.000 0.0 1 +VPC const_33 C21 C5 C8 N5 0.000 0.0 1 +VPC const_34 C21 C5 C6 C24 0.000 0.0 1 +VPC const_35 C24 C6 C7 N3 0.000 0.0 1 +VPC const_36 N3 C7 N2 C8 180.000 0.0 1 +VPC sp2_sp2_7 C6 C7 N3 C4 180.000 5.0 2 +VPC sp2_sp2_8 N1 C4 N3 C7 180.000 5.0 2 +VPC const_37 C25 C1 C4 N3 0.000 0.0 1 +VPC const_38 N3 C4 N1 C3 180.000 0.0 1 +VPC const_39 N7 C3 N1 C4 180.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +VPC plan-9 GA 0.060 +VPC plan-9 N1 0.060 +VPC plan-9 C4 0.060 +VPC plan-9 C3 0.060 +VPC plan-10 GA 0.060 +VPC plan-10 N6 0.060 +VPC plan-10 C16 0.060 +VPC plan-10 C15 0.060 +VPC plan-11 GA 0.060 +VPC plan-11 N4 0.060 +VPC plan-11 C12 0.060 +VPC plan-11 C11 0.060 +VPC plan-12 GA 0.060 +VPC plan-12 N2 0.060 +VPC plan-12 C7 0.060 +VPC plan-12 C8 0.060 +VPC plan-1 C21 0.020 +VPC plan-1 C22 0.020 +VPC plan-1 C23 0.020 +VPC plan-1 C24 0.020 +VPC plan-1 C5 0.020 +VPC plan-1 C6 0.020 +VPC plan-1 C7 0.020 +VPC plan-1 C8 0.020 +VPC plan-1 H1 0.020 +VPC plan-1 H2 0.020 +VPC plan-1 H3 0.020 +VPC plan-1 H4 0.020 +VPC plan-2 C1 0.020 +VPC plan-2 C2 0.020 +VPC plan-2 C25 0.020 +VPC plan-2 C26 0.020 +VPC plan-2 C27 0.020 +VPC plan-2 C28 0.020 +VPC plan-2 C3 0.020 +VPC plan-2 C4 0.020 +VPC plan-2 H5 0.020 +VPC plan-2 H6 0.020 +VPC plan-2 H7 0.020 +VPC plan-2 H8 0.020 +VPC plan-3 C1 0.020 +VPC plan-3 C2 0.020 +VPC plan-3 C25 0.020 +VPC plan-3 C28 0.020 +VPC plan-3 C3 0.020 +VPC plan-3 C4 0.020 +VPC plan-3 N1 0.020 +VPC plan-3 N3 0.020 +VPC plan-3 N7 0.020 +VPC plan-4 C13 0.020 +VPC plan-4 C14 0.020 +VPC plan-4 C15 0.020 +VPC plan-4 C16 0.020 +VPC plan-4 C29 0.020 +VPC plan-4 C32 0.020 +VPC plan-4 N6 0.020 +VPC plan-4 N7 0.020 +VPC plan-4 N8 0.020 +VPC plan-5 C13 0.020 +VPC plan-5 C14 0.020 +VPC plan-5 C15 0.020 +VPC plan-5 C16 0.020 +VPC plan-5 C29 0.020 +VPC plan-5 C30 0.020 +VPC plan-5 C31 0.020 +VPC plan-5 C32 0.020 +VPC plan-5 H10 0.020 +VPC plan-5 H11 0.020 +VPC plan-5 H12 0.020 +VPC plan-5 H9 0.020 +VPC plan-6 C10 0.020 +VPC plan-6 C11 0.020 +VPC plan-6 C12 0.020 +VPC plan-6 C17 0.020 +VPC plan-6 C20 0.020 +VPC plan-6 C9 0.020 +VPC plan-6 N4 0.020 +VPC plan-6 N5 0.020 +VPC plan-6 N8 0.020 +VPC plan-7 C10 0.020 +VPC plan-7 C11 0.020 +VPC plan-7 C12 0.020 +VPC plan-7 C17 0.020 +VPC plan-7 C18 0.020 +VPC plan-7 C19 0.020 +VPC plan-7 C20 0.020 +VPC plan-7 C9 0.020 +VPC plan-7 H13 0.020 +VPC plan-7 H14 0.020 +VPC plan-7 H15 0.020 +VPC plan-7 H16 0.020 +VPC plan-8 C21 0.020 +VPC plan-8 C24 0.020 +VPC plan-8 C5 0.020 +VPC plan-8 C6 0.020 +VPC plan-8 C7 0.020 +VPC plan-8 C8 0.020 +VPC plan-8 N2 0.020 +VPC plan-8 N3 0.020 +VPC plan-8 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VPC ring-1 C24 YES +VPC ring-1 C23 YES +VPC ring-1 C22 YES +VPC ring-1 C21 YES +VPC ring-1 C5 YES +VPC ring-1 C6 YES +VPC ring-2 C1 YES +VPC ring-2 C25 YES +VPC ring-2 C26 YES +VPC ring-2 C27 YES +VPC ring-2 C28 YES +VPC ring-2 C2 YES +VPC ring-3 C4 YES +VPC ring-3 N1 YES +VPC ring-3 C1 YES +VPC ring-3 C2 YES +VPC ring-3 C3 YES +VPC ring-4 C16 YES +VPC ring-4 N6 YES +VPC ring-4 C13 YES +VPC ring-4 C14 YES +VPC ring-4 C15 YES +VPC ring-5 C13 YES +VPC ring-5 C29 YES +VPC ring-5 C30 YES +VPC ring-5 C31 YES +VPC ring-5 C32 YES +VPC ring-5 C14 YES +VPC ring-6 C12 YES +VPC ring-6 N4 YES +VPC ring-6 C9 YES +VPC ring-6 C10 YES +VPC ring-6 C11 YES +VPC ring-7 C9 YES +VPC ring-7 C17 YES +VPC ring-7 C18 YES +VPC ring-7 C19 YES +VPC ring-7 C20 YES +VPC ring-7 C10 YES +VPC ring-8 C5 YES +VPC ring-8 C6 YES +VPC ring-8 C7 YES +VPC ring-8 C8 YES +VPC ring-8 N2 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VPC acedrg 311 'dictionary generator' +VPC 'acedrg_database' 12 'data source' +VPC rdkit 2019.09.1 'Chemoinformatics tool' +VPC servalcat 0.4.93 'optimization tool' +VPC metalCoord 0.1.63 'metal coordination analysis' diff --git a/v/VQ8.cif b/v/VQ8.cif new file mode 100644 index 000000000..ce364e67b --- /dev/null +++ b/v/VQ8.cif @@ -0,0 +1,81 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +VQ8 VQ8 "hybrid cluster" NON-POLYMER 5 0 . + +data_comp_VQ8 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +VQ8 O10 O10 O O -2.00 34.626 19.595 22.911 +VQ8 O8 O8 O O -2.00 35.026 21.035 26.597 +VQ8 O9 O9 O O -2.00 37.229 20.995 24.787 +VQ8 S5 S5 S S -2.00 32.723 18.825 25.586 +VQ8 S6 S6 S S -2.00 33.020 22.186 24.357 +VQ8 FE5 FE5 FE FE 0.00 32.766 20.007 23.585 +VQ8 FE6 FE6 FE FE 0.00 33.069 21.015 26.320 +VQ8 FE7 FE7 FE FE 0.00 36.481 19.464 23.700 +VQ8 FE8 FE8 FE FE 0.00 35.292 21.537 24.615 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +VQ8 O10 FE5 SING 2.02 0.1 2.02 0.1 +VQ8 O10 FE7 SING 2.02 0.1 2.02 0.1 +VQ8 O8 FE6 SING 2.02 0.1 2.02 0.1 +VQ8 O8 FE8 SING 2.02 0.1 2.02 0.1 +VQ8 O9 FE7 SING 2.02 0.1 2.02 0.1 +VQ8 O9 FE8 SING 2.02 0.1 2.02 0.1 +VQ8 S5 FE5 SING 2.33 0.1 2.33 0.1 +VQ8 S5 FE6 SING 2.33 0.1 2.33 0.1 +VQ8 S6 FE5 SING 2.33 0.1 2.33 0.1 +VQ8 S6 FE6 SING 2.33 0.1 2.33 0.1 +VQ8 S6 FE8 SING 2.33 0.1 2.33 0.1 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VQ8 acedrg 311 'dictionary generator' +VQ8 'acedrg_database' 12 'data source' +VQ8 rdkit 2019.09.1 'Chemoinformatics tool' +VQ8 metalCoord 0.1.63 'metal coordination analysis' +VQ8 servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +VQ8 O10 FE5 S5 101.54 5.0 +VQ8 O10 FE5 S6 101.54 5.0 +VQ8 S5 FE5 S6 101.53 5.0 +VQ8 O8 FE6 S5 101.54 5.0 +VQ8 O8 FE6 S6 101.54 5.0 +VQ8 S5 FE6 S6 101.53 5.0 +VQ8 O10 FE7 O9 120.0 5.0 +VQ8 O8 FE8 O9 90.0 5.0 +VQ8 O8 FE8 S6 90.0 5.0 +VQ8 O9 FE8 S6 180.0 5.0 diff --git a/v/VSU.cif b/v/VSU.cif new file mode 100644 index 000000000..9d71e5977 --- /dev/null +++ b/v/VSU.cif @@ -0,0 +1,543 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +VSU VSU tris-[(1-methyl-2-ethyl-3-hydroxy-4(1H)-pyridinone)]-V(V)3O7 NON-POLYMER 70 40 . + +data_comp_VSU +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +VSU V1 V1 V V 7.00 0.926 -23.642 -15.464 +VSU V3 V3 V V 9.00 2.075 -22.657 -18.130 +VSU V2 V2 V V 7.00 -0.578 -22.854 -18.214 +VSU C10 C10 C CR16 0 -3.505 -24.912 -19.188 +VSU C7 C7 C CH3 0 4.397 -27.549 -16.149 +VSU C11 C11 C CR6 0 -2.185 -23.850 -21.401 +VSU C12 C12 C CR16 0 -3.925 -25.173 -20.451 +VSU C13 C13 C CH2 0 -1.420 -23.236 -22.547 +VSU C14 C14 C CH3 0 -0.231 -24.068 -22.994 +VSU C17 C17 C CR16 0 0.490 -25.964 -18.676 +VSU O8 O8 O O -2 2.270 -22.665 -16.509 +VSU O1 O1 O OC -1 2.189 -25.071 -15.347 +VSU O2 O2 O O 0 -0.379 -25.015 -15.343 +VSU C1 C1 C CR6 0 1.620 -26.152 -15.062 +VSU C2 C2 C CR6 0 0.185 -26.118 -15.065 +VSU C3 C3 C CR6 0 2.290 -27.344 -14.760 +VSU C4 C4 C CR16 0 -0.501 -27.317 -14.755 +VSU C5 C5 C CR16 0 0.196 -28.445 -14.469 +VSU C6 C6 C CH2 0 3.798 -27.288 -14.779 +VSU CN CN C CH3 0 2.192 -29.786 -14.135 +VSU NA NA N NR6 0 1.552 -28.490 -14.464 +VSU O3 O3 O O 0 -1.887 -23.775 -17.850 +VSU O4 O4 O OC -1 -0.731 -22.837 -19.848 +VSU C8 C8 C CR6 0 -1.717 -23.552 -20.116 +VSU C9 C9 C CR6 0 -2.381 -24.077 -18.978 +VSU NA1 NA1 N NR6 0 -3.304 -24.671 -21.549 +VSU CN1 CN1 C CH3 0 -3.856 -25.030 -22.875 +VSU O5 O5 O O 0 0.815 -23.697 -17.972 +VSU O6 O6 O OC -1 3.228 -23.738 -18.578 +VSU C15 C15 C CR6 0 2.626 -24.814 -18.800 +VSU C16 C16 C CR6 0 1.245 -24.785 -18.467 +VSU C18 C18 C CR6 0 3.193 -25.971 -19.345 +VSU C19 C19 C CR16 0 1.082 -27.063 -19.205 +VSU NA2 NA2 N NR6 0 2.396 -27.099 -19.541 +VSU CN2 CN2 C CH3 0 2.925 -28.361 -20.109 +VSU C20 C20 C CH2 0 4.662 -25.897 -19.681 +VSU C21 C21 C CH3 0 4.934 -25.363 -21.076 +VSU O7 O7 O O -1 0.995 -22.998 -13.990 +VSU O9 O9 O O -2 -0.447 -22.564 -16.331 +VSU O10 O10 O O -2 0.563 -21.700 -18.186 +VSU O11 O11 O O -1 -1.850 -21.269 -18.191 +VSU O12 O12 O O -1 3.304 -21.162 -18.001 +VSU O13 O13 O O -1 2.097 -22.144 -19.675 +VSU H1 H1 H H 0 -3.963 -25.280 -18.449 +VSU H2 H2 H H 0 5.365 -27.559 -16.083 +VSU H3 H3 H H 0 4.124 -26.848 -16.760 +VSU H4 H4 H H 0 4.087 -28.406 -16.481 +VSU H5 H5 H H 0 -4.678 -25.725 -20.564 +VSU H6 H6 H H 0 -1.105 -22.343 -22.291 +VSU H7 H7 H H 0 -2.018 -23.070 -23.303 +VSU H8 H8 H H 0 0.210 -23.630 -23.739 +VSU H9 H9 H H 0 -0.536 -24.947 -23.271 +VSU H10 H10 H H 0 0.395 -24.161 -22.259 +VSU H11 H11 H H 0 -0.426 -25.983 -18.456 +VSU H12 H12 H H 0 -1.445 -27.329 -14.747 +VSU H13 H13 H H 0 -0.288 -29.225 -14.266 +VSU H14 H14 H H 0 4.100 -26.410 -14.463 +VSU H15 H15 H H 0 4.169 -27.913 -14.126 +VSU H16 H16 H H 0 1.522 -30.455 -13.912 +VSU H17 H17 H H 0 2.771 -29.679 -13.362 +VSU H18 H18 H H 0 2.706 -30.100 -14.897 +VSU H19 H19 H H 0 -4.585 -25.667 -22.784 +VSU H20 H20 H H 0 -3.165 -25.446 -23.417 +VSU H21 H21 H H 0 -4.188 -24.232 -23.318 +VSU H22 H22 H H 0 0.554 -27.830 -19.342 +VSU H23 H23 H H 0 2.237 -29.048 -20.123 +VSU H24 H24 H H 0 3.658 -28.686 -19.560 +VSU H25 H25 H H 0 3.233 -28.208 -21.017 +VSU H26 H26 H H 0 5.080 -26.774 -19.569 +VSU H27 H27 H H 0 5.122 -25.328 -19.028 +VSU H28 H28 H H 0 5.890 -25.353 -21.239 +VSU H29 H29 H H 0 4.584 -24.461 -21.152 +VSU H30 H30 H H 0 4.501 -25.932 -21.732 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VSU C10 C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(H){1|C<3>,1|C<4>,1|O<1>} +VSU C7 C(CC[6a]HH)(H)3 +VSU C11 C[6a](C[6a]C[6a]O)(N[6a]C[6a]C)(CCHH){1|C<3>,1|H<1>,1|O<1>} +VSU C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|O<1>} +VSU C13 C(C[6a]C[6a]N[6a])(CH3)(H)2 +VSU C14 C(CC[6a]HH)(H)3 +VSU C17 C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(H){1|C<3>,1|C<4>,1|O<1>} +VSU O8 O +VSU O1 O(C[6a]C[6a]2) +VSU O2 O(C[6a]C[6a]2) +VSU C1 C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(O){1|C<3>,1|C<4>,1|H<1>} +VSU C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|C<4>,1|H<1>,1|N<3>} +VSU C3 C[6a](C[6a]C[6a]O)(N[6a]C[6a]C)(CCHH){1|C<3>,1|H<1>,1|O<1>} +VSU C4 C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(H){1|C<3>,1|C<4>,1|O<1>} +VSU C5 C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|O<1>} +VSU C6 C(C[6a]C[6a]N[6a])(CH3)(H)2 +VSU CN C(N[6a]C[6a]2)(H)3 +VSU NA N[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CH3){1|C<3>,1|H<1>,1|O<1>} +VSU O3 O(C[6a]C[6a]2) +VSU O4 O(C[6a]C[6a]2) +VSU C8 C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(O){1|C<3>,1|C<4>,1|H<1>} +VSU C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|C<4>,1|H<1>,1|N<3>} +VSU NA1 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CH3){1|C<3>,1|H<1>,1|O<1>} +VSU CN1 C(N[6a]C[6a]2)(H)3 +VSU O5 O(C[6a]C[6a]2) +VSU O6 O(C[6a]C[6a]2) +VSU C15 C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(O){1|C<3>,1|C<4>,1|H<1>} +VSU C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|C<4>,1|H<1>,1|N<3>} +VSU C18 C[6a](C[6a]C[6a]O)(N[6a]C[6a]C)(CCHH){1|C<3>,1|H<1>,1|O<1>} +VSU C19 C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|O<1>} +VSU NA2 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CH3){1|C<3>,1|H<1>,1|O<1>} +VSU CN2 C(N[6a]C[6a]2)(H)3 +VSU C20 C(C[6a]C[6a]N[6a])(CH3)(H)2 +VSU C21 C(CC[6a]HH)(H)3 +VSU O7 O +VSU O9 O +VSU O10 O +VSU O11 O +VSU O12 O +VSU O13 O +VSU H1 H(C[6a]C[6a]2) +VSU H2 H(CCHH) +VSU H3 H(CCHH) +VSU H4 H(CCHH) +VSU H5 H(C[6a]C[6a]N[6a]) +VSU H6 H(CC[6a]CH) +VSU H7 H(CC[6a]CH) +VSU H8 H(CCHH) +VSU H9 H(CCHH) +VSU H10 H(CCHH) +VSU H11 H(C[6a]C[6a]2) +VSU H12 H(C[6a]C[6a]2) +VSU H13 H(C[6a]C[6a]N[6a]) +VSU H14 H(CC[6a]CH) +VSU H15 H(CC[6a]CH) +VSU H16 H(CN[6a]HH) +VSU H17 H(CN[6a]HH) +VSU H18 H(CN[6a]HH) +VSU H19 H(CN[6a]HH) +VSU H20 H(CN[6a]HH) +VSU H21 H(CN[6a]HH) +VSU H22 H(C[6a]C[6a]N[6a]) +VSU H23 H(CN[6a]HH) +VSU H24 H(CN[6a]HH) +VSU H25 H(CN[6a]HH) +VSU H26 H(CC[6a]CH) +VSU H27 H(CC[6a]CH) +VSU H28 H(CCHH) +VSU H29 H(CCHH) +VSU H30 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +VSU O8 V1 SINGLE n 1.93 0.06 1.93 0.06 +VSU O8 V3 SINGLE n 1.62 0.03 1.62 0.03 +VSU V1 O1 SINGLE n 1.93 0.06 1.93 0.06 +VSU V1 O2 SINGLE n 1.93 0.06 1.93 0.06 +VSU V1 O7 SINGLE n 1.61 0.03 1.61 0.03 +VSU V1 O9 SINGLE n 1.93 0.06 1.93 0.06 +VSU V2 O3 SINGLE n 1.62 0.03 1.62 0.03 +VSU V2 O4 SINGLE n 1.62 0.03 1.62 0.03 +VSU V2 O5 SINGLE n 1.62 0.03 1.62 0.03 +VSU V2 O9 SINGLE n 1.94 0.15 1.94 0.15 +VSU V2 O10 SINGLE n 1.62 0.03 1.62 0.03 +VSU V2 O11 SINGLE n 1.94 0.15 1.94 0.15 +VSU V3 O5 SINGLE n 1.62 0.03 1.62 0.03 +VSU V3 O6 SINGLE n 1.62 0.03 1.62 0.03 +VSU V3 O10 SINGLE n 1.94 0.15 1.94 0.15 +VSU V3 O12 SINGLE n 1.94 0.15 1.94 0.15 +VSU V3 O13 SINGLE n 1.62 0.03 1.62 0.03 +VSU C10 C12 DOUBLE y 1.358 0.0100 1.358 0.0100 +VSU C10 C9 SINGLE y 1.422 0.0106 1.422 0.0106 +VSU C7 C6 SINGLE n 1.512 0.0200 1.512 0.0200 +VSU C11 C13 SINGLE n 1.500 0.0100 1.500 0.0100 +VSU C11 C8 DOUBLE y 1.392 0.0120 1.392 0.0120 +VSU C11 NA1 SINGLE y 1.382 0.0100 1.382 0.0100 +VSU C12 NA1 SINGLE y 1.351 0.0100 1.351 0.0100 +VSU C13 C14 SINGLE n 1.512 0.0200 1.512 0.0200 +VSU C17 C16 SINGLE y 1.422 0.0106 1.422 0.0106 +VSU C17 C19 DOUBLE y 1.358 0.0100 1.358 0.0100 +VSU O1 C1 SINGLE n 1.249 0.0200 1.249 0.0200 +VSU O2 C2 DOUBLE n 1.269 0.0109 1.269 0.0109 +VSU C1 C2 SINGLE y 1.443 0.0200 1.443 0.0200 +VSU C1 C3 DOUBLE y 1.392 0.0120 1.392 0.0120 +VSU C2 C4 SINGLE y 1.422 0.0106 1.422 0.0106 +VSU C3 C6 SINGLE n 1.500 0.0100 1.500 0.0100 +VSU C3 NA SINGLE y 1.382 0.0100 1.382 0.0100 +VSU C4 C5 DOUBLE y 1.358 0.0100 1.358 0.0100 +VSU C5 NA SINGLE y 1.351 0.0100 1.351 0.0100 +VSU CN NA SINGLE n 1.474 0.0100 1.474 0.0100 +VSU O3 C9 DOUBLE n 1.269 0.0109 1.269 0.0109 +VSU O4 C8 SINGLE n 1.249 0.0200 1.249 0.0200 +VSU C8 C9 SINGLE y 1.443 0.0200 1.443 0.0200 +VSU NA1 CN1 SINGLE n 1.474 0.0100 1.474 0.0100 +VSU O5 C16 DOUBLE n 1.269 0.0109 1.269 0.0109 +VSU O6 C15 SINGLE n 1.249 0.0200 1.249 0.0200 +VSU C15 C16 SINGLE y 1.443 0.0200 1.443 0.0200 +VSU C15 C18 DOUBLE y 1.392 0.0120 1.392 0.0120 +VSU C18 NA2 SINGLE y 1.382 0.0100 1.382 0.0100 +VSU C18 C20 SINGLE n 1.500 0.0100 1.500 0.0100 +VSU C19 NA2 SINGLE y 1.351 0.0100 1.351 0.0100 +VSU NA2 CN2 SINGLE n 1.474 0.0100 1.474 0.0100 +VSU C20 C21 SINGLE n 1.512 0.0200 1.512 0.0200 +VSU C10 H1 SINGLE n 1.085 0.0150 0.944 0.0127 +VSU C7 H2 SINGLE n 1.092 0.0100 0.970 0.0138 +VSU C7 H3 SINGLE n 1.092 0.0100 0.970 0.0138 +VSU C7 H4 SINGLE n 1.092 0.0100 0.970 0.0138 +VSU C12 H5 SINGLE n 1.085 0.0150 0.941 0.0190 +VSU C13 H6 SINGLE n 1.092 0.0100 0.981 0.0200 +VSU C13 H7 SINGLE n 1.092 0.0100 0.981 0.0200 +VSU C14 H8 SINGLE n 1.092 0.0100 0.970 0.0138 +VSU C14 H9 SINGLE n 1.092 0.0100 0.970 0.0138 +VSU C14 H10 SINGLE n 1.092 0.0100 0.970 0.0138 +VSU C17 H11 SINGLE n 1.085 0.0150 0.944 0.0127 +VSU C4 H12 SINGLE n 1.085 0.0150 0.944 0.0127 +VSU C5 H13 SINGLE n 1.085 0.0150 0.941 0.0190 +VSU C6 H14 SINGLE n 1.092 0.0100 0.981 0.0200 +VSU C6 H15 SINGLE n 1.092 0.0100 0.981 0.0200 +VSU CN H16 SINGLE n 1.092 0.0100 0.971 0.0200 +VSU CN H17 SINGLE n 1.092 0.0100 0.971 0.0200 +VSU CN H18 SINGLE n 1.092 0.0100 0.971 0.0200 +VSU CN1 H19 SINGLE n 1.092 0.0100 0.971 0.0200 +VSU CN1 H20 SINGLE n 1.092 0.0100 0.971 0.0200 +VSU CN1 H21 SINGLE n 1.092 0.0100 0.971 0.0200 +VSU C19 H22 SINGLE n 1.085 0.0150 0.941 0.0190 +VSU CN2 H23 SINGLE n 1.092 0.0100 0.971 0.0200 +VSU CN2 H24 SINGLE n 1.092 0.0100 0.971 0.0200 +VSU CN2 H25 SINGLE n 1.092 0.0100 0.971 0.0200 +VSU C20 H26 SINGLE n 1.092 0.0100 0.981 0.0200 +VSU C20 H27 SINGLE n 1.092 0.0100 0.981 0.0200 +VSU C21 H28 SINGLE n 1.092 0.0100 0.970 0.0138 +VSU C21 H29 SINGLE n 1.092 0.0100 0.970 0.0138 +VSU C21 H30 SINGLE n 1.092 0.0100 0.970 0.0138 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +VSU V1 O8 V3 109.47 5.0 +VSU V1 O1 C1 109.47 5.0 +VSU V1 O2 C2 109.47 5.0 +VSU V1 O9 V2 109.47 5.0 +VSU V3 O5 V2 109.47 5.0 +VSU V3 O5 C16 109.47 5.0 +VSU V3 O6 C15 109.47 5.0 +VSU V3 O10 V2 109.47 5.0 +VSU V2 O3 C9 109.47 5.0 +VSU V2 O4 C8 109.47 5.0 +VSU V2 O5 C16 109.47 5.0 +VSU C12 C10 C9 120.574 1.50 +VSU C12 C10 H1 119.854 1.50 +VSU C9 C10 H1 119.573 1.50 +VSU C6 C7 H2 109.516 1.50 +VSU C6 C7 H3 109.516 1.50 +VSU C6 C7 H4 109.516 1.50 +VSU H2 C7 H3 109.418 1.57 +VSU H2 C7 H4 109.418 1.57 +VSU H3 C7 H4 109.418 1.57 +VSU C13 C11 C8 120.969 2.64 +VSU C13 C11 NA1 119.531 3.00 +VSU C8 C11 NA1 119.500 1.50 +VSU C10 C12 NA1 121.729 1.50 +VSU C10 C12 H5 119.037 1.50 +VSU NA1 C12 H5 119.234 1.50 +VSU C11 C13 C14 112.502 1.50 +VSU C11 C13 H6 109.059 1.50 +VSU C11 C13 H7 109.059 1.50 +VSU C14 C13 H6 109.226 3.00 +VSU C14 C13 H7 109.226 3.00 +VSU H6 C13 H7 106.738 3.00 +VSU C13 C14 H8 109.516 1.50 +VSU C13 C14 H9 109.516 1.50 +VSU C13 C14 H10 109.516 1.50 +VSU H8 C14 H9 109.418 1.57 +VSU H8 C14 H10 109.418 1.57 +VSU H9 C14 H10 109.418 1.57 +VSU C16 C17 C19 120.574 1.50 +VSU C16 C17 H11 119.573 1.50 +VSU C19 C17 H11 119.854 1.50 +VSU O1 C1 C2 116.261 1.50 +VSU O1 C1 C3 123.852 2.85 +VSU C2 C1 C3 119.887 1.50 +VSU O2 C2 C1 116.912 1.50 +VSU O2 C2 C4 124.444 1.50 +VSU C1 C2 C4 118.643 1.50 +VSU C1 C3 C6 120.969 2.64 +VSU C1 C3 NA 119.500 1.50 +VSU C6 C3 NA 119.531 3.00 +VSU C2 C4 C5 120.574 1.50 +VSU C2 C4 H12 119.573 1.50 +VSU C5 C4 H12 119.854 1.50 +VSU C4 C5 NA 121.729 1.50 +VSU C4 C5 H13 119.037 1.50 +VSU NA C5 H13 119.234 1.50 +VSU C7 C6 C3 112.502 1.50 +VSU C7 C6 H14 109.226 3.00 +VSU C7 C6 H15 109.226 3.00 +VSU C3 C6 H14 109.059 1.50 +VSU C3 C6 H15 109.059 1.50 +VSU H14 C6 H15 106.738 3.00 +VSU NA CN H16 109.458 1.50 +VSU NA CN H17 109.458 1.50 +VSU NA CN H18 109.458 1.50 +VSU H16 CN H17 109.413 3.00 +VSU H16 CN H18 109.413 3.00 +VSU H17 CN H18 109.413 3.00 +VSU C3 NA C5 119.666 1.50 +VSU C3 NA CN 121.074 2.15 +VSU C5 NA CN 119.260 1.50 +VSU C11 C8 O4 123.852 2.85 +VSU C11 C8 C9 119.887 1.50 +VSU O4 C8 C9 116.261 1.50 +VSU C10 C9 O3 124.444 1.50 +VSU C10 C9 C8 118.643 1.50 +VSU O3 C9 C8 116.912 1.50 +VSU C11 NA1 C12 119.666 1.50 +VSU C11 NA1 CN1 121.074 2.15 +VSU C12 NA1 CN1 119.260 1.50 +VSU NA1 CN1 H19 109.458 1.50 +VSU NA1 CN1 H20 109.458 1.50 +VSU NA1 CN1 H21 109.458 1.50 +VSU H19 CN1 H20 109.413 3.00 +VSU H19 CN1 H21 109.413 3.00 +VSU H20 CN1 H21 109.413 3.00 +VSU O6 C15 C16 116.261 1.50 +VSU O6 C15 C18 123.852 2.85 +VSU C16 C15 C18 119.887 1.50 +VSU C17 C16 O5 124.444 1.50 +VSU C17 C16 C15 118.643 1.50 +VSU O5 C16 C15 116.912 1.50 +VSU C15 C18 NA2 119.500 1.50 +VSU C15 C18 C20 120.969 2.64 +VSU NA2 C18 C20 119.531 3.00 +VSU C17 C19 NA2 121.729 1.50 +VSU C17 C19 H22 119.037 1.50 +VSU NA2 C19 H22 119.234 1.50 +VSU C18 NA2 C19 119.666 1.50 +VSU C18 NA2 CN2 121.074 2.15 +VSU C19 NA2 CN2 119.260 1.50 +VSU NA2 CN2 H23 109.458 1.50 +VSU NA2 CN2 H24 109.458 1.50 +VSU NA2 CN2 H25 109.458 1.50 +VSU H23 CN2 H24 109.413 3.00 +VSU H23 CN2 H25 109.413 3.00 +VSU H24 CN2 H25 109.413 3.00 +VSU C18 C20 C21 112.502 1.50 +VSU C18 C20 H26 109.059 1.50 +VSU C18 C20 H27 109.059 1.50 +VSU C21 C20 H26 109.226 3.00 +VSU C21 C20 H27 109.226 3.00 +VSU H26 C20 H27 106.738 3.00 +VSU C20 C21 H28 109.516 1.50 +VSU C20 C21 H29 109.516 1.50 +VSU C20 C21 H30 109.516 1.50 +VSU H28 C21 H29 109.418 1.57 +VSU H28 C21 H30 109.418 1.57 +VSU H29 C21 H30 109.418 1.57 +VSU O8 V1 O1 86.69 2.95 +VSU O8 V1 O2 152.13 5.66 +VSU O8 V1 O7 103.81 3.11 +VSU O8 V1 O9 86.69 2.95 +VSU O1 V1 O2 86.69 2.95 +VSU O1 V1 O7 103.81 3.11 +VSU O1 V1 O9 152.13 5.66 +VSU O2 V1 O7 103.81 3.11 +VSU O2 V1 O9 86.69 2.95 +VSU O7 V1 O9 103.81 3.11 +VSU O3 V2 O4 89.65 7.99 +VSU O3 V2 O5 89.65 7.99 +VSU O3 V2 O9 89.65 7.99 +VSU O3 V2 O10 167.61 8.93 +VSU O3 V2 O11 89.65 7.99 +VSU O4 V2 O5 89.65 7.99 +VSU O4 V2 O9 168.53 10.06 +VSU O4 V2 O10 89.65 7.99 +VSU O4 V2 O11 89.65 7.99 +VSU O5 V2 O9 89.65 7.99 +VSU O5 V2 O10 89.65 7.99 +VSU O5 V2 O11 168.53 10.06 +VSU O9 V2 O10 89.65 7.99 +VSU O9 V2 O11 89.65 7.99 +VSU O10 V2 O11 89.65 7.99 +VSU O8 V3 O5 89.65 7.99 +VSU O8 V3 O6 89.65 7.99 +VSU O8 V3 O10 89.65 7.99 +VSU O8 V3 O12 89.65 7.99 +VSU O8 V3 O13 167.61 8.93 +VSU O5 V3 O6 89.65 7.99 +VSU O5 V3 O10 89.65 7.99 +VSU O5 V3 O12 168.53 10.06 +VSU O5 V3 O13 89.65 7.99 +VSU O6 V3 O10 168.53 10.06 +VSU O6 V3 O12 89.65 7.99 +VSU O6 V3 O13 89.65 7.99 +VSU O10 V3 O12 89.65 7.99 +VSU O10 V3 O13 89.65 7.99 +VSU O12 V3 O13 89.65 7.99 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +VSU const_0 C12 C10 C9 O3 180.000 0.0 1 +VSU const_1 C9 C10 C12 NA1 0.000 0.0 1 +VSU const_2 O1 C1 C2 O2 0.000 0.0 1 +VSU const_3 O1 C1 C3 C6 0.000 0.0 1 +VSU const_4 O2 C2 C4 C5 180.000 0.0 1 +VSU sp2_sp3_1 C1 C3 C6 C7 -90.000 20.0 6 +VSU const_5 C6 C3 NA CN 0.000 0.0 1 +VSU const_6 C2 C4 C5 NA 0.000 0.0 1 +VSU const_7 C4 C5 NA CN 180.000 0.0 1 +VSU sp2_sp3_2 C3 NA CN H16 150.000 20.0 6 +VSU sp3_sp3_1 C3 C6 C7 H2 180.000 10.0 3 +VSU const_8 O4 C8 C9 O3 0.000 0.0 1 +VSU sp2_sp3_3 C11 NA1 CN1 H19 150.000 20.0 6 +VSU const_9 O6 C15 C16 O5 0.000 0.0 1 +VSU const_10 O6 C15 C18 C20 0.000 0.0 1 +VSU const_11 C20 C18 NA2 CN2 0.000 0.0 1 +VSU sp2_sp3_4 C15 C18 C20 C21 -90.000 20.0 6 +VSU const_12 C17 C19 NA2 CN2 180.000 0.0 1 +VSU const_13 C13 C11 C8 O4 0.000 0.0 1 +VSU const_14 C13 C11 NA1 CN1 0.000 0.0 1 +VSU sp2_sp3_5 C8 C11 C13 C14 -90.000 20.0 6 +VSU sp2_sp3_6 C18 NA2 CN2 H23 150.000 20.0 6 +VSU sp3_sp3_2 C18 C20 C21 H28 180.000 10.0 3 +VSU const_15 C10 C12 NA1 CN1 180.000 0.0 1 +VSU sp3_sp3_3 C11 C13 C14 H8 180.000 10.0 3 +VSU const_16 O5 C16 C17 C19 180.000 0.0 1 +VSU const_17 C16 C17 C19 NA2 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +VSU plan-1 C10 0.020 +VSU plan-1 C11 0.020 +VSU plan-1 C12 0.020 +VSU plan-1 C13 0.020 +VSU plan-1 C8 0.020 +VSU plan-1 C9 0.020 +VSU plan-1 CN1 0.020 +VSU plan-1 H1 0.020 +VSU plan-1 H5 0.020 +VSU plan-1 NA1 0.020 +VSU plan-1 O3 0.020 +VSU plan-1 O4 0.020 +VSU plan-2 C1 0.020 +VSU plan-2 C2 0.020 +VSU plan-2 C3 0.020 +VSU plan-2 C4 0.020 +VSU plan-2 C5 0.020 +VSU plan-2 C6 0.020 +VSU plan-2 CN 0.020 +VSU plan-2 H12 0.020 +VSU plan-2 H13 0.020 +VSU plan-2 NA 0.020 +VSU plan-2 O1 0.020 +VSU plan-2 O2 0.020 +VSU plan-3 C15 0.020 +VSU plan-3 C16 0.020 +VSU plan-3 C17 0.020 +VSU plan-3 C18 0.020 +VSU plan-3 C19 0.020 +VSU plan-3 C20 0.020 +VSU plan-3 CN2 0.020 +VSU plan-3 H11 0.020 +VSU plan-3 H22 0.020 +VSU plan-3 NA2 0.020 +VSU plan-3 O5 0.020 +VSU plan-3 O6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VSU ring-1 C10 YES +VSU ring-1 C11 YES +VSU ring-1 C12 YES +VSU ring-1 C8 YES +VSU ring-1 C9 YES +VSU ring-1 NA1 YES +VSU ring-2 C1 YES +VSU ring-2 C2 YES +VSU ring-2 C3 YES +VSU ring-2 C4 YES +VSU ring-2 C5 YES +VSU ring-2 NA YES +VSU ring-3 C17 YES +VSU ring-3 C15 YES +VSU ring-3 C16 YES +VSU ring-3 C18 YES +VSU ring-3 C19 YES +VSU ring-3 NA2 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VSU acedrg 311 'dictionary generator' +VSU 'acedrg_database' 12 'data source' +VSU rdkit 2019.09.1 'Chemoinformatics tool' +VSU servalcat 0.4.93 'optimization tool' +VSU metalCoord 0.1.63 'metal coordination analysis' diff --git a/v/VTU.cif b/v/VTU.cif new file mode 100644 index 000000000..b74f24cff --- /dev/null +++ b/v/VTU.cif @@ -0,0 +1,362 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +VTU VTU bis-[(1-methyl-2-ethyl-3-hydroxy-4(1H)-pyridinone)]-V(IV)O2 NON-POLYMER 44 24 . + +data_comp_VTU +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +VTU V V V V 6.00 6.668 -16.498 -17.534 +VTU O1 O1 O O 0 6.445 -15.906 -19.033 +VTU C2 C2 C CR6 0 5.343 -15.283 -19.134 +VTU C3 C3 C CR16 0 4.837 -14.719 -20.330 +VTU C5 C5 C CR16 0 3.646 -14.071 -20.324 +VTU C6 C6 C CH2 0 2.579 -14.366 -16.693 +VTU O2 O2 O OC -1 5.055 -15.659 -16.925 +VTU O3 O3 O O 0 5.609 -18.056 -17.842 +VTU O4 O4 O OC -1 8.023 -17.288 -17.981 +VTU O5 O5 O O -1 6.850 -16.917 -15.977 +VTU O6 O6 O O -1 7.546 -15.199 -17.120 +VTU C1 C1 C CR6 0 4.560 -15.141 -17.948 +VTU C4 C4 C CR6 0 3.336 -14.464 -17.994 +VTU NA1 NA1 N NR6 0 2.890 -13.934 -19.205 +VTU CN1 CN1 C CH3 0 1.607 -13.203 -19.329 +VTU C7 C7 C CH3 0 1.673 -15.557 -16.431 +VTU C8 C8 C CR6 0 7.820 -18.482 -18.310 +VTU C9 C9 C CR6 0 6.461 -18.912 -18.228 +VTU C10 C10 C CR16 0 6.168 -20.251 -18.582 +VTU C11 C11 C CR6 0 8.812 -19.376 -18.727 +VTU C12 C12 C CR16 0 7.165 -21.080 -18.980 +VTU NA2 NA2 N NR6 0 8.460 -20.684 -19.065 +VTU CN2 CN2 C CH3 0 9.455 -21.686 -19.512 +VTU C13 C13 C CH2 0 10.219 -18.832 -18.780 +VTU C14 C14 C CH3 0 10.960 -18.947 -17.459 +VTU H1 H1 H H 0 5.331 -14.795 -21.131 +VTU H2 H2 H H 0 3.334 -13.708 -21.133 +VTU H3 H3 H H 0 2.061 -13.537 -16.664 +VTU H4 H4 H H 0 3.212 -14.277 -15.948 +VTU H7 H7 H H 0 0.877 -13.765 -19.020 +VTU H8 H8 H H 0 1.435 -12.962 -20.255 +VTU H9 H9 H H 0 1.643 -12.390 -18.798 +VTU H10 H10 H H 0 1.206 -15.430 -15.590 +VTU H11 H11 H H 0 2.207 -16.366 -16.385 +VTU H12 H12 H H 0 1.027 -15.637 -17.150 +VTU H13 H13 H H 0 5.279 -20.565 -18.539 +VTU H14 H14 H H 0 6.941 -21.964 -19.210 +VTU H15 H15 H H 0 9.920 -21.360 -20.300 +VTU H16 H16 H H 0 9.021 -22.526 -19.739 +VTU H17 H17 H H 0 10.094 -21.852 -18.798 +VTU H18 H18 H H 0 10.198 -17.891 -19.053 +VTU H19 H19 H H 0 10.727 -19.274 -19.490 +VTU H20 H20 H H 0 11.858 -18.596 -17.560 +VTU H21 H21 H H 0 11.006 -19.879 -17.193 +VTU H22 H22 H H 0 10.490 -18.440 -16.779 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VTU O1 O(C[6a]C[6a]2) +VTU C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|C<4>,1|H<1>,1|N<3>} +VTU C3 C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(H){1|C<3>,1|C<4>,1|O<1>} +VTU C5 C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|O<1>} +VTU C6 C(C[6a]C[6a]N[6a])(CH3)(H)2 +VTU O2 O(C[6a]C[6a]2) +VTU O3 O(C[6a]C[6a]2) +VTU O4 O(C[6a]C[6a]2) +VTU O5 O +VTU O6 O +VTU C1 C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(O){1|C<3>,1|C<4>,1|H<1>} +VTU C4 C[6a](C[6a]C[6a]O)(N[6a]C[6a]C)(CCHH){1|C<3>,1|H<1>,1|O<1>} +VTU NA1 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CH3){1|C<3>,1|H<1>,1|O<1>} +VTU CN1 C(N[6a]C[6a]2)(H)3 +VTU C7 C(CC[6a]HH)(H)3 +VTU C8 C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(O){1|C<3>,1|C<4>,1|H<1>} +VTU C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|C<4>,1|H<1>,1|N<3>} +VTU C10 C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(H){1|C<3>,1|C<4>,1|O<1>} +VTU C11 C[6a](C[6a]C[6a]O)(N[6a]C[6a]C)(CCHH){1|C<3>,1|H<1>,1|O<1>} +VTU C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|O<1>} +VTU NA2 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CH3){1|C<3>,1|H<1>,1|O<1>} +VTU CN2 C(N[6a]C[6a]2)(H)3 +VTU C13 C(C[6a]C[6a]N[6a])(CH3)(H)2 +VTU C14 C(CC[6a]HH)(H)3 +VTU H1 H(C[6a]C[6a]2) +VTU H2 H(C[6a]C[6a]N[6a]) +VTU H3 H(CC[6a]CH) +VTU H4 H(CC[6a]CH) +VTU H7 H(CN[6a]HH) +VTU H8 H(CN[6a]HH) +VTU H9 H(CN[6a]HH) +VTU H10 H(CCHH) +VTU H11 H(CCHH) +VTU H12 H(CCHH) +VTU H13 H(C[6a]C[6a]2) +VTU H14 H(C[6a]C[6a]N[6a]) +VTU H15 H(CN[6a]HH) +VTU H16 H(CN[6a]HH) +VTU H17 H(CN[6a]HH) +VTU H18 H(CC[6a]CH) +VTU H19 H(CC[6a]CH) +VTU H20 H(CCHH) +VTU H21 H(CCHH) +VTU H22 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +VTU O1 V SINGLE n 1.62 0.03 1.62 0.03 +VTU O4 V SINGLE n 1.62 0.03 1.62 0.03 +VTU O3 V SINGLE n 1.94 0.15 1.94 0.15 +VTU V O2 SINGLE n 1.94 0.15 1.94 0.15 +VTU V O6 SINGLE n 1.62 0.03 1.62 0.03 +VTU V O5 SINGLE n 1.62 0.03 1.62 0.03 +VTU C3 C5 DOUBLE y 1.358 0.0100 1.358 0.0100 +VTU C5 NA1 SINGLE y 1.351 0.0100 1.351 0.0100 +VTU C2 C3 SINGLE y 1.422 0.0106 1.422 0.0106 +VTU NA2 CN2 SINGLE n 1.474 0.0100 1.474 0.0100 +VTU NA1 CN1 SINGLE n 1.474 0.0100 1.474 0.0100 +VTU C4 NA1 SINGLE y 1.382 0.0100 1.382 0.0100 +VTU C12 NA2 SINGLE y 1.351 0.0100 1.351 0.0100 +VTU C11 NA2 SINGLE y 1.382 0.0100 1.382 0.0100 +VTU C10 C12 DOUBLE y 1.358 0.0100 1.358 0.0100 +VTU O1 C2 DOUBLE n 1.269 0.0109 1.269 0.0109 +VTU C2 C1 SINGLE y 1.443 0.0200 1.443 0.0200 +VTU C11 C13 SINGLE n 1.500 0.0100 1.500 0.0100 +VTU C13 C14 SINGLE n 1.512 0.0200 1.512 0.0200 +VTU C8 C11 DOUBLE y 1.392 0.0120 1.392 0.0120 +VTU C9 C10 SINGLE y 1.422 0.0106 1.422 0.0106 +VTU C8 C9 SINGLE y 1.443 0.0200 1.443 0.0200 +VTU O4 C8 SINGLE n 1.249 0.0200 1.249 0.0200 +VTU O3 C9 DOUBLE n 1.269 0.0109 1.269 0.0109 +VTU C1 C4 DOUBLE y 1.392 0.0120 1.392 0.0120 +VTU C6 C4 SINGLE n 1.500 0.0100 1.500 0.0100 +VTU O2 C1 SINGLE n 1.249 0.0200 1.249 0.0200 +VTU C6 C7 SINGLE n 1.512 0.0200 1.512 0.0200 +VTU C3 H1 SINGLE n 1.085 0.0150 0.944 0.0127 +VTU C5 H2 SINGLE n 1.085 0.0150 0.941 0.0190 +VTU C6 H3 SINGLE n 1.092 0.0100 0.981 0.0200 +VTU C6 H4 SINGLE n 1.092 0.0100 0.981 0.0200 +VTU CN1 H7 SINGLE n 1.092 0.0100 0.971 0.0200 +VTU CN1 H8 SINGLE n 1.092 0.0100 0.971 0.0200 +VTU CN1 H9 SINGLE n 1.092 0.0100 0.971 0.0200 +VTU C7 H10 SINGLE n 1.092 0.0100 0.970 0.0138 +VTU C7 H11 SINGLE n 1.092 0.0100 0.970 0.0138 +VTU C7 H12 SINGLE n 1.092 0.0100 0.970 0.0138 +VTU C10 H13 SINGLE n 1.085 0.0150 0.944 0.0127 +VTU C12 H14 SINGLE n 1.085 0.0150 0.941 0.0190 +VTU CN2 H15 SINGLE n 1.092 0.0100 0.971 0.0200 +VTU CN2 H16 SINGLE n 1.092 0.0100 0.971 0.0200 +VTU CN2 H17 SINGLE n 1.092 0.0100 0.971 0.0200 +VTU C13 H18 SINGLE n 1.092 0.0100 0.981 0.0200 +VTU C13 H19 SINGLE n 1.092 0.0100 0.981 0.0200 +VTU C14 H20 SINGLE n 1.092 0.0100 0.970 0.0138 +VTU C14 H21 SINGLE n 1.092 0.0100 0.970 0.0138 +VTU C14 H22 SINGLE n 1.092 0.0100 0.970 0.0138 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +VTU V O1 C2 109.47 5.0 +VTU V O4 C8 109.47 5.0 +VTU V O3 C9 109.47 5.0 +VTU V O2 C1 109.47 5.0 +VTU C3 C2 O1 124.444 1.50 +VTU C3 C2 C1 118.643 1.50 +VTU O1 C2 C1 116.912 1.50 +VTU C5 C3 C2 120.574 1.50 +VTU C5 C3 H1 119.854 1.50 +VTU C2 C3 H1 119.573 1.50 +VTU C3 C5 NA1 121.729 1.50 +VTU C3 C5 H2 119.037 1.50 +VTU NA1 C5 H2 119.234 1.50 +VTU C4 C6 C7 112.502 1.50 +VTU C4 C6 H3 109.059 1.50 +VTU C4 C6 H4 109.059 1.50 +VTU C7 C6 H3 109.226 3.00 +VTU C7 C6 H4 109.226 3.00 +VTU H3 C6 H4 106.738 3.00 +VTU C2 C1 C4 119.887 1.50 +VTU C2 C1 O2 116.261 1.50 +VTU C4 C1 O2 123.852 2.85 +VTU NA1 C4 C1 119.500 1.50 +VTU NA1 C4 C6 119.531 3.00 +VTU C1 C4 C6 120.969 2.64 +VTU C5 NA1 CN1 119.260 1.50 +VTU C5 NA1 C4 119.666 1.50 +VTU CN1 NA1 C4 121.074 2.15 +VTU NA1 CN1 H7 109.458 1.50 +VTU NA1 CN1 H8 109.458 1.50 +VTU NA1 CN1 H9 109.458 1.50 +VTU H7 CN1 H8 109.413 3.00 +VTU H7 CN1 H9 109.413 3.00 +VTU H8 CN1 H9 109.413 3.00 +VTU C6 C7 H10 109.516 1.50 +VTU C6 C7 H11 109.516 1.50 +VTU C6 C7 H12 109.516 1.50 +VTU H10 C7 H11 109.418 1.57 +VTU H10 C7 H12 109.418 1.57 +VTU H11 C7 H12 109.418 1.57 +VTU C11 C8 C9 119.887 1.50 +VTU C11 C8 O4 123.852 2.85 +VTU C9 C8 O4 116.261 1.50 +VTU C10 C9 C8 118.643 1.50 +VTU C10 C9 O3 124.444 1.50 +VTU C8 C9 O3 116.912 1.50 +VTU C12 C10 C9 120.574 1.50 +VTU C12 C10 H13 119.854 1.50 +VTU C9 C10 H13 119.573 1.50 +VTU NA2 C11 C13 119.531 3.00 +VTU NA2 C11 C8 119.500 1.50 +VTU C13 C11 C8 120.969 2.64 +VTU NA2 C12 C10 121.729 1.50 +VTU NA2 C12 H14 119.234 1.50 +VTU C10 C12 H14 119.037 1.50 +VTU CN2 NA2 C12 119.260 1.50 +VTU CN2 NA2 C11 121.074 2.15 +VTU C12 NA2 C11 119.666 1.50 +VTU NA2 CN2 H15 109.458 1.50 +VTU NA2 CN2 H16 109.458 1.50 +VTU NA2 CN2 H17 109.458 1.50 +VTU H15 CN2 H16 109.413 3.00 +VTU H15 CN2 H17 109.413 3.00 +VTU H16 CN2 H17 109.413 3.00 +VTU C11 C13 C14 112.502 1.50 +VTU C11 C13 H18 109.059 1.50 +VTU C11 C13 H19 109.059 1.50 +VTU C14 C13 H18 109.226 3.00 +VTU C14 C13 H19 109.226 3.00 +VTU H18 C13 H19 106.738 3.00 +VTU C13 C14 H20 109.516 1.50 +VTU C13 C14 H21 109.516 1.50 +VTU C13 C14 H22 109.516 1.50 +VTU H20 C14 H21 109.418 1.57 +VTU H20 C14 H22 109.418 1.57 +VTU H21 C14 H22 109.418 1.57 +VTU O1 V O6 89.65 7.99 +VTU O1 V O3 89.65 7.99 +VTU O1 V O4 89.65 7.99 +VTU O1 V O5 167.61 8.93 +VTU O1 V O2 89.65 7.99 +VTU O6 V O3 168.53 10.06 +VTU O6 V O4 89.65 7.99 +VTU O6 V O5 89.65 7.99 +VTU O6 V O2 89.65 7.99 +VTU O3 V O4 89.65 7.99 +VTU O3 V O5 89.65 7.99 +VTU O3 V O2 89.65 7.99 +VTU O4 V O5 89.65 7.99 +VTU O4 V O2 168.53 10.06 +VTU O5 V O2 89.65 7.99 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +VTU const_0 O2 C1 C4 C6 0.000 0.0 1 +VTU const_1 C6 C4 NA1 CN1 0.000 0.0 1 +VTU sp2_sp3_1 C5 NA1 CN1 H7 150.000 20.0 6 +VTU const_2 O4 C8 C9 O3 0.000 0.0 1 +VTU const_3 C13 C11 C8 O4 0.000 0.0 1 +VTU const_4 C12 C10 C9 O3 180.000 0.0 1 +VTU const_5 C9 C10 C12 NA2 0.000 0.0 1 +VTU const_6 C13 C11 NA2 CN2 0.000 0.0 1 +VTU sp2_sp3_2 NA2 C11 C13 C14 -90.000 20.0 6 +VTU const_7 C10 C12 NA2 CN2 180.000 0.0 1 +VTU const_8 O2 C1 C2 O1 0.000 0.0 1 +VTU const_9 O1 C2 C3 C5 180.000 0.0 1 +VTU sp2_sp3_3 C12 NA2 CN2 H15 150.000 20.0 6 +VTU sp3_sp3_1 C11 C13 C14 H20 180.000 10.0 3 +VTU const_10 C2 C3 C5 NA1 0.000 0.0 1 +VTU const_11 C3 C5 NA1 CN1 180.000 0.0 1 +VTU sp2_sp3_4 NA1 C4 C6 C7 -90.000 20.0 6 +VTU sp3_sp3_2 C4 C6 C7 H10 180.000 10.0 3 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +VTU plan-1 C1 0.020 +VTU plan-1 C2 0.020 +VTU plan-1 C3 0.020 +VTU plan-1 C4 0.020 +VTU plan-1 C5 0.020 +VTU plan-1 C6 0.020 +VTU plan-1 CN1 0.020 +VTU plan-1 H1 0.020 +VTU plan-1 H2 0.020 +VTU plan-1 NA1 0.020 +VTU plan-1 O1 0.020 +VTU plan-1 O2 0.020 +VTU plan-2 C10 0.020 +VTU plan-2 C11 0.020 +VTU plan-2 C12 0.020 +VTU plan-2 C13 0.020 +VTU plan-2 C8 0.020 +VTU plan-2 C9 0.020 +VTU plan-2 CN2 0.020 +VTU plan-2 H13 0.020 +VTU plan-2 H14 0.020 +VTU plan-2 NA2 0.020 +VTU plan-2 O3 0.020 +VTU plan-2 O4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VTU ring-1 C2 YES +VTU ring-1 C3 YES +VTU ring-1 C5 YES +VTU ring-1 C1 YES +VTU ring-1 C4 YES +VTU ring-1 NA1 YES +VTU ring-2 C8 YES +VTU ring-2 C9 YES +VTU ring-2 C10 YES +VTU ring-2 C11 YES +VTU ring-2 C12 YES +VTU ring-2 NA2 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VTU acedrg 311 'dictionary generator' +VTU 'acedrg_database' 12 'data source' +VTU rdkit 2019.09.1 'Chemoinformatics tool' +VTU servalcat 0.4.93 'optimization tool' +VTU metalCoord 0.1.63 'metal coordination analysis' diff --git a/v/VTZ.cif b/v/VTZ.cif new file mode 100644 index 000000000..f7afec98c --- /dev/null +++ b/v/VTZ.cif @@ -0,0 +1,238 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +VTZ VTZ 1-methyl-2-ethyl-3-hydroxy-4(1H)-pyridinone)V(IV)O4 NON-POLYMER 25 15 . + +data_comp_VTZ +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +VTZ V V V V 9.00 1.710 -0.204 0.094 +VTZ C8 C8 C CR6 0 -0.695 -0.077 0.153 +VTZ C9 C9 C CR6 0 -0.298 1.268 -0.117 +VTZ C10 C10 C CR16 0 -1.315 2.239 -0.275 +VTZ C11 C11 C CR6 0 -2.054 -0.398 0.254 +VTZ C12 C12 C CR16 0 -2.618 1.879 -0.170 +VTZ C13 C13 C CH2 0 -2.377 -1.844 0.538 +VTZ C14 C14 C CH3 0 -2.488 -2.694 -0.716 +VTZ O2 O2 O O -1 2.368 -1.638 0.465 +VTZ O3 O3 O O 0 0.947 1.496 -0.195 +VTZ O4 O4 O OC -1 0.247 -0.896 0.283 +VTZ O5 O5 O O -1 1.871 0.152 1.668 +VTZ O6 O6 O O -1 1.756 -0.572 -1.484 +VTZ NA2 NA2 N NR6 0 -3.010 0.604 0.085 +VTZ CN2 CN2 C CH3 0 -4.465 0.340 0.177 +VTZ O1 O1 O O -1 3.507 0.482 -0.156 +VTZ H1 H1 H H 0 -1.084 3.137 -0.454 +VTZ H2 H2 H H 0 -3.273 2.545 -0.279 +VTZ H3 H3 H H 0 -1.690 -2.227 1.123 +VTZ H4 H4 H H 0 -3.200 -1.911 1.063 +VTZ H5 H5 H H 0 -2.696 -3.609 -0.470 +VTZ H6 H6 H H 0 -1.646 -2.673 -1.197 +VTZ H7 H7 H H 0 -3.192 -2.344 -1.284 +VTZ H11 H11 H H 0 -4.972 1.164 0.084 +VTZ H12 H12 H H 0 -4.675 -0.042 1.045 +VTZ H13 H13 H H 0 -4.731 -0.272 -0.529 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VTZ C8 C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(O){1|C<3>,1|C<4>,1|H<1>} +VTZ C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|C<4>,1|H<1>,1|N<3>} +VTZ C10 C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(H){1|C<3>,1|C<4>,1|O<1>} +VTZ C11 C[6a](C[6a]C[6a]O)(N[6a]C[6a]C)(CCHH){1|C<3>,1|H<1>,1|O<1>} +VTZ C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|O<1>} +VTZ C13 C(C[6a]C[6a]N[6a])(CH3)(H)2 +VTZ C14 C(CC[6a]HH)(H)3 +VTZ O2 O +VTZ O3 O(C[6a]C[6a]2) +VTZ O4 O(C[6a]C[6a]2) +VTZ O5 O +VTZ O6 O +VTZ NA2 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CH3){1|C<3>,1|H<1>,1|O<1>} +VTZ CN2 C(N[6a]C[6a]2)(H)3 +VTZ O1 O +VTZ H1 H(C[6a]C[6a]2) +VTZ H2 H(C[6a]C[6a]N[6a]) +VTZ H3 H(CC[6a]CH) +VTZ H4 H(CC[6a]CH) +VTZ H5 H(CCHH) +VTZ H6 H(CCHH) +VTZ H7 H(CCHH) +VTZ H11 H(CN[6a]HH) +VTZ H12 H(CN[6a]HH) +VTZ H13 H(CN[6a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +VTZ O6 V SINGLE n 1.62 0.03 1.62 0.03 +VTZ O5 V SINGLE n 1.62 0.03 1.62 0.03 +VTZ O4 V SINGLE n 1.62 0.03 1.62 0.03 +VTZ V O2 SINGLE n 1.62 0.03 1.62 0.03 +VTZ V O3 SINGLE n 1.94 0.15 1.94 0.15 +VTZ V O1 SINGLE n 1.94 0.15 1.94 0.15 +VTZ C8 O4 SINGLE n 1.249 0.0200 1.249 0.0200 +VTZ C13 C14 SINGLE n 1.512 0.0200 1.512 0.0200 +VTZ C11 C13 SINGLE n 1.500 0.0100 1.500 0.0100 +VTZ C8 C11 DOUBLE y 1.392 0.0120 1.392 0.0120 +VTZ C8 C9 SINGLE y 1.443 0.0200 1.443 0.0200 +VTZ C11 NA2 SINGLE y 1.382 0.0100 1.382 0.0100 +VTZ C9 O3 DOUBLE n 1.269 0.0109 1.269 0.0109 +VTZ C9 C10 SINGLE y 1.422 0.0106 1.422 0.0106 +VTZ NA2 CN2 SINGLE n 1.474 0.0100 1.474 0.0100 +VTZ C12 NA2 SINGLE y 1.351 0.0100 1.351 0.0100 +VTZ C10 C12 DOUBLE y 1.358 0.0100 1.358 0.0100 +VTZ C10 H1 SINGLE n 1.085 0.0150 0.944 0.0127 +VTZ C12 H2 SINGLE n 1.085 0.0150 0.941 0.0190 +VTZ C13 H3 SINGLE n 1.092 0.0100 0.981 0.0200 +VTZ C13 H4 SINGLE n 1.092 0.0100 0.981 0.0200 +VTZ C14 H5 SINGLE n 1.092 0.0100 0.970 0.0138 +VTZ C14 H6 SINGLE n 1.092 0.0100 0.970 0.0138 +VTZ C14 H7 SINGLE n 1.092 0.0100 0.970 0.0138 +VTZ CN2 H11 SINGLE n 1.092 0.0100 0.971 0.0200 +VTZ CN2 H12 SINGLE n 1.092 0.0100 0.971 0.0200 +VTZ CN2 H13 SINGLE n 1.092 0.0100 0.971 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +VTZ V O4 C8 109.47 5.0 +VTZ V O3 C9 109.47 5.0 +VTZ O4 C8 C11 123.852 2.85 +VTZ O4 C8 C9 116.261 1.50 +VTZ C11 C8 C9 119.887 1.50 +VTZ C8 C9 O3 116.912 1.50 +VTZ C8 C9 C10 118.643 1.50 +VTZ O3 C9 C10 124.444 1.50 +VTZ C9 C10 C12 120.574 1.50 +VTZ C9 C10 H1 119.573 1.50 +VTZ C12 C10 H1 119.854 1.50 +VTZ C13 C11 C8 120.969 2.64 +VTZ C13 C11 NA2 119.531 3.00 +VTZ C8 C11 NA2 119.500 1.50 +VTZ NA2 C12 C10 121.729 1.50 +VTZ NA2 C12 H2 119.234 1.50 +VTZ C10 C12 H2 119.037 1.50 +VTZ C14 C13 C11 112.502 1.50 +VTZ C14 C13 H3 109.226 3.00 +VTZ C14 C13 H4 109.226 3.00 +VTZ C11 C13 H3 109.059 1.50 +VTZ C11 C13 H4 109.059 1.50 +VTZ H3 C13 H4 106.738 3.00 +VTZ C13 C14 H5 109.516 1.50 +VTZ C13 C14 H6 109.516 1.50 +VTZ C13 C14 H7 109.516 1.50 +VTZ H5 C14 H6 109.418 1.57 +VTZ H5 C14 H7 109.418 1.57 +VTZ H6 C14 H7 109.418 1.57 +VTZ C11 NA2 CN2 121.074 2.15 +VTZ C11 NA2 C12 119.666 1.50 +VTZ CN2 NA2 C12 119.260 1.50 +VTZ NA2 CN2 H11 109.458 1.50 +VTZ NA2 CN2 H12 109.458 1.50 +VTZ NA2 CN2 H13 109.458 1.50 +VTZ H11 CN2 H12 109.413 3.00 +VTZ H11 CN2 H13 109.413 3.00 +VTZ H12 CN2 H13 109.413 3.00 +VTZ O6 V O5 167.61 8.93 +VTZ O6 V O4 89.65 7.99 +VTZ O6 V O2 89.65 7.99 +VTZ O6 V O3 89.65 7.99 +VTZ O6 V O1 89.65 7.99 +VTZ O5 V O4 89.65 7.99 +VTZ O5 V O2 89.65 7.99 +VTZ O5 V O3 89.65 7.99 +VTZ O5 V O1 89.65 7.99 +VTZ O4 V O2 89.65 7.99 +VTZ O4 V O3 89.65 7.99 +VTZ O4 V O1 168.53 10.06 +VTZ O2 V O3 168.53 10.06 +VTZ O2 V O1 89.65 7.99 +VTZ O3 V O1 89.65 7.99 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +VTZ const_0 O4 C8 C9 O3 0.000 0.0 1 +VTZ const_1 C13 C11 C8 O4 0.000 0.0 1 +VTZ sp2_sp3_1 C11 NA2 CN2 H11 150.000 20.0 6 +VTZ const_2 C12 C10 C9 O3 180.000 0.0 1 +VTZ const_3 C9 C10 C12 NA2 0.000 0.0 1 +VTZ const_4 C13 C11 NA2 CN2 0.000 0.0 1 +VTZ sp2_sp3_2 C8 C11 C13 C14 -90.000 20.0 6 +VTZ const_5 C10 C12 NA2 CN2 180.000 0.0 1 +VTZ sp3_sp3_1 C11 C13 C14 H5 180.000 10.0 3 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +VTZ plan-1 C10 0.020 +VTZ plan-1 C11 0.020 +VTZ plan-1 C12 0.020 +VTZ plan-1 C13 0.020 +VTZ plan-1 C8 0.020 +VTZ plan-1 C9 0.020 +VTZ plan-1 CN2 0.020 +VTZ plan-1 H1 0.020 +VTZ plan-1 H2 0.020 +VTZ plan-1 NA2 0.020 +VTZ plan-1 O3 0.020 +VTZ plan-1 O4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VTZ ring-1 C8 YES +VTZ ring-1 C9 YES +VTZ ring-1 C10 YES +VTZ ring-1 C11 YES +VTZ ring-1 C12 YES +VTZ ring-1 NA2 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VTZ acedrg 311 'dictionary generator' +VTZ 'acedrg_database' 12 'data source' +VTZ rdkit 2019.09.1 'Chemoinformatics tool' +VTZ servalcat 0.4.93 'optimization tool' +VTZ metalCoord 0.1.63 'metal coordination analysis' diff --git a/v/VV2.cif b/v/VV2.cif new file mode 100644 index 000000000..cb13d62cd --- /dev/null +++ b/v/VV2.cif @@ -0,0 +1,70 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +VV2 VV2 "Fe-S cluster" NON-POLYMER 3 0 . + +data_comp_VV2 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +VV2 S4 S4 S S -2.00 98.314 10.306 81.854 +VV2 S2 S2 S S -2.00 95.336 7.631 82.372 +VV2 S3 S3 S S -2.00 95.122 10.335 79.384 +VV2 FE2 FE2 FE FE 0.00 95.052 9.831 81.658 +VV2 FE4 FE4 FE FE 0.00 96.943 8.623 81.007 +VV2 FE3 FE3 FE FE 0.00 96.744 9.276 83.234 +VV2 FE5 FE5 FE FE 0.00 96.996 11.397 80.272 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +VV2 S4 FE5 SING 2.33 0.1 2.33 0.1 +VV2 S2 FE2 SING 2.33 0.1 2.33 0.1 +VV2 S3 FE5 SING 2.33 0.1 2.33 0.1 +VV2 S2 FE3 SING 2.33 0.1 2.33 0.1 +VV2 FE3 S4 SING 2.33 0.1 2.33 0.1 +VV2 FE2 S3 SING 2.33 0.1 2.33 0.1 +VV2 S2 FE4 SING 2.33 0.1 2.33 0.1 +VV2 S4 FE4 SING 2.33 0.1 2.33 0.1 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VV2 acedrg 311 'dictionary generator' +VV2 'acedrg_database' 12 'data source' +VV2 rdkit 2019.09.1 'Chemoinformatics tool' +VV2 metalCoord 0.1.63 'metal coordination analysis' +VV2 servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +VV2 S2 FE2 S3 120.0 5.0 +VV2 S2 FE3 S4 120.0 5.0 +VV2 S2 FE4 S4 120.0 5.0 +VV2 S4 FE5 S3 120.0 5.0 diff --git a/v/VV6.cif b/v/VV6.cif new file mode 100644 index 000000000..fd661f4ad --- /dev/null +++ b/v/VV6.cif @@ -0,0 +1,201 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +VV6 VV6 . NON-POLYMER 29 17 . + +data_comp_VV6 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +VV6 V04 V04 V V 4.00 -52.721 22.612 22.224 +VV6 V06 V06 V V 5.00 -53.022 27.341 21.536 +VV6 V05 V05 V V 6.00 -51.555 25.053 21.316 +VV6 V03 V03 V V 4.00 -50.611 20.693 22.444 +VV6 V02 V02 V V 5.00 -48.083 22.368 22.142 +VV6 V01 V01 V V 6.00 -47.625 20.852 25.051 +VV6 O01 O01 O O -1 -47.864 22.454 25.311 +VV6 O02 O02 O O -1 -48.057 20.383 26.947 +VV6 O03 O03 O O -1 -46.141 20.224 25.356 +VV6 O04 O04 O O -1 -48.825 19.860 24.537 +VV6 O05 O05 O O -2 -49.763 22.266 22.962 +VV6 O06 O06 O O -1 -47.449 24.018 22.749 +VV6 O07 O07 O O -2 -46.980 21.090 23.169 +VV6 O08 O08 O O -1 -52.257 28.108 22.754 +VV6 O09 O09 O O -1 -50.120 24.551 20.728 +VV6 O10 O10 O O -1 -53.754 28.441 20.582 +VV6 O11 O11 O O -1 -51.450 25.199 22.937 +VV6 O12 O12 O O -1 -53.238 21.140 21.212 +VV6 O13 O13 O O -2 -51.935 26.497 20.651 +VV6 O14 O14 O O -2 -52.703 23.958 20.941 +VV6 O15 O15 O O -1 -54.288 22.999 23.147 +VV6 O16 O16 O O -1 -54.144 26.328 22.148 +VV6 O17 O17 O O -1 -49.657 19.377 21.541 +VV6 H1 H1 H H 0 -48.707 22.601 25.447 +VV6 H2 H2 H H 0 -48.916 20.326 27.041 +VV6 H3 H3 H H 0 -46.223 19.400 25.611 +VV6 H4 H4 H H 0 -49.592 20.209 24.734 +VV6 H5 H5 H H 0 -48.118 24.547 22.899 +VV6 H6 H6 H H 0 -52.842 28.431 23.305 +VV6 H7 H7 H H 0 -50.254 23.993 20.079 +VV6 H8 H8 H H 0 -54.527 28.644 20.916 +VV6 H9 H9 H H 0 -52.152 24.851 23.304 +VV6 H10 H10 H H 0 -54.102 21.120 21.152 +VV6 H11 H11 H H 0 -54.971 22.765 22.668 +VV6 H12 H12 H H 0 -54.831 26.784 22.412 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VV6 O01 O(H) +VV6 O02 O(H) +VV6 O03 O(H) +VV6 O04 O(H) +VV6 O05 O +VV6 O06 O(H) +VV6 O07 O +VV6 O08 O(H) +VV6 O09 O(H) +VV6 O10 O(H) +VV6 O11 O(H) +VV6 O12 O(H) +VV6 O13 O +VV6 O14 O +VV6 O15 O(H) +VV6 O16 O(H) +VV6 O17 O +VV6 H1 H(O) +VV6 H2 H(O) +VV6 H3 H(O) +VV6 H4 H(O) +VV6 H5 H(O) +VV6 H6 H(O) +VV6 H7 H(O) +VV6 H8 H(O) +VV6 H9 H(O) +VV6 H10 H(O) +VV6 H11 H(O) +VV6 H12 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +VV6 O12 V04 SINGLE n 1.86 0.19 1.86 0.19 +VV6 O10 V06 SINGLE n 1.63 0.04 1.63 0.04 +VV6 O13 V05 SINGLE n 1.63 0.04 1.63 0.04 +VV6 O13 V06 SINGLE n 1.63 0.04 1.63 0.04 +VV6 O14 V04 SINGLE n 1.86 0.19 1.86 0.19 +VV6 O14 V05 SINGLE n 1.63 0.04 1.63 0.04 +VV6 O17 V03 SINGLE n 1.86 0.19 1.86 0.19 +VV6 O09 V05 SINGLE n 1.63 0.04 1.63 0.04 +VV6 V04 V03 SINGLE n 2.860 0.04 2.860 0.04 +VV6 V04 V03 SINGLE n 2.860 0.04 2.860 0.04 +VV6 V04 O15 SINGLE n 1.86 0.19 1.86 0.19 +VV6 V05 O11 SINGLE n 1.63 0.04 1.63 0.04 +VV6 V06 O08 SINGLE n 1.63 0.04 1.63 0.04 +VV6 V06 O16 SINGLE n 1.63 0.04 1.63 0.04 +VV6 V03 O05 SINGLE n 1.86 0.19 1.86 0.19 +VV6 V02 O05 SINGLE n 1.86 0.19 1.86 0.19 +VV6 V02 O06 SINGLE n 1.86 0.19 1.86 0.19 +VV6 V02 O07 SINGLE n 1.86 0.19 1.86 0.19 +VV6 O07 V01 SINGLE n 2.0 0.04 2.0 0.04 +VV6 O03 V01 SINGLE n 1.64 0.03 1.64 0.03 +VV6 O04 V01 SINGLE n 1.64 0.03 1.64 0.03 +VV6 V01 O01 SINGLE n 1.64 0.03 1.64 0.03 +VV6 V01 O02 SINGLE n 2.0 0.04 2.0 0.04 +VV6 O01 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +VV6 O02 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +VV6 O03 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +VV6 O04 H4 SINGLE n 0.972 0.0180 0.866 0.0200 +VV6 O06 H5 SINGLE n 0.972 0.0180 0.866 0.0200 +VV6 O08 H6 SINGLE n 0.972 0.0180 0.866 0.0200 +VV6 O09 H7 SINGLE n 0.972 0.0180 0.866 0.0200 +VV6 O10 H8 SINGLE n 0.972 0.0180 0.866 0.0200 +VV6 O11 H9 SINGLE n 0.972 0.0180 0.866 0.0200 +VV6 O12 H10 SINGLE n 0.972 0.0180 0.866 0.0200 +VV6 O15 H11 SINGLE n 0.972 0.0180 0.866 0.0200 +VV6 O16 H12 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +VV6 V04 O12 H10 109.47 5.0 +VV6 V04 O14 V05 109.47 5.0 +VV6 V04 O15 H11 109.47 5.0 +VV6 V06 O10 H8 109.47 5.0 +VV6 V06 O13 V05 109.47 5.0 +VV6 V06 O08 H6 109.47 5.0 +VV6 V06 O16 H12 109.47 5.0 +VV6 V05 O09 H7 109.47 5.0 +VV6 V05 O11 H9 109.47 5.0 +VV6 V03 O05 V02 109.47 5.0 +VV6 V02 O06 H5 109.47 5.0 +VV6 V02 O07 V01 109.47 5.0 +VV6 V01 O03 H3 109.47 5.0 +VV6 V01 O04 H4 109.47 5.0 +VV6 V01 O01 H1 109.47 5.0 +VV6 V01 O02 H2 109.47 5.0 +VV6 O07 V01 O03 90.48 6.02 +VV6 O07 V01 O04 90.48 6.02 +VV6 O07 V01 O01 90.48 6.02 +VV6 O07 V01 O02 165.06 6.07 +VV6 O03 V01 O04 119.94 9.23 +VV6 O03 V01 O01 119.94 9.23 +VV6 O03 V01 O02 90.48 6.02 +VV6 O04 V01 O01 119.94 9.23 +VV6 O04 V01 O02 90.48 6.02 +VV6 O01 V01 O02 90.48 6.02 +VV6 O05 V02 O06 101.53 5.0 +VV6 O05 V02 O07 101.54 5.0 +VV6 O06 V02 O07 101.54 5.0 +VV6 O17 V03 O05 120.0 5.0 +VV6 O12 V04 O14 101.54 5.0 +VV6 O12 V04 O15 101.54 5.0 +VV6 O14 V04 O15 101.53 5.0 +VV6 O13 V05 O14 109.44 2.65 +VV6 O13 V05 O09 109.44 2.65 +VV6 O13 V05 O11 109.44 2.65 +VV6 O14 V05 O09 109.44 2.65 +VV6 O14 V05 O11 109.44 2.65 +VV6 O09 V05 O11 109.44 2.65 +VV6 O10 V06 O13 109.44 2.65 +VV6 O10 V06 O08 109.44 2.65 +VV6 O10 V06 O16 109.44 2.65 +VV6 O13 V06 O08 109.44 2.65 +VV6 O13 V06 O16 109.44 2.65 +VV6 O08 V06 O16 109.44 2.65 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VV6 acedrg 311 'dictionary generator' +VV6 'acedrg_database' 12 'data source' +VV6 rdkit 2019.09.1 'Chemoinformatics tool' +VV6 servalcat 0.4.93 'optimization tool' +VV6 metalCoord 0.1.63 'metal coordination analysis' diff --git a/v/VVB.cif b/v/VVB.cif new file mode 100644 index 000000000..3dd6e81ac --- /dev/null +++ b/v/VVB.cif @@ -0,0 +1,73 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +VVB VVB bis(oxidanyl)vanadium NON-POLYMER 4 2 . + +data_comp_VVB +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +VVB V5 V5 V V 2.00 -6.173 17.067 2.139 +VVB O12 O12 O O -1 -6.468 18.878 2.442 +VVB O13 O13 O O -1 -7.320 16.291 3.381 +VVB H1 H1 H H 0 -7.320 19.032 2.468 +VVB H2 H2 H H 0 -8.141 16.437 3.147 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VVB O12 O(H) +VVB O13 O(H) +VVB H1 H(O) +VVB H2 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +VVB V5 O12 SINGLE n 1.86 0.19 1.86 0.19 +VVB V5 O13 SINGLE n 1.86 0.19 1.86 0.19 +VVB O12 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +VVB O13 H2 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +VVB V5 O12 H1 109.47 5.0 +VVB V5 O13 H2 109.47 5.0 +VVB O12 V5 O13 101.54 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VVB acedrg 311 'dictionary generator' +VVB 'acedrg_database' 12 'data source' +VVB rdkit 2019.09.1 'Chemoinformatics tool' +VVB servalcat 0.4.93 'optimization tool' +VVB metalCoord 0.1.63 'metal coordination analysis' diff --git a/v/VVO.cif b/v/VVO.cif new file mode 100644 index 000000000..a3de48f16 --- /dev/null +++ b/v/VVO.cif @@ -0,0 +1,45 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +VVO VVO oxovanadium(2+) NON-POLYMER 1 0 . + +data_comp_VVO +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +VVO O1 O O -2.00 68.973 5.913 78.983 +VVO V1 V V 2.00 67.143 5.172 78.035 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +VVO V1 O1 DOUB 2.19 0.2 2.19 0.2 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VVO acedrg 311 'dictionary generator' +VVO 'acedrg_database' 12 'data source' +VVO rdkit 2019.09.1 'Chemoinformatics tool' +VVO metalCoord 0.1.63 'metal coordination analysis' +VVO servalcat 0.4.93 'optimization tool' diff --git a/v/VVU.cif b/v/VVU.cif new file mode 100644 index 000000000..29b16f3e7 --- /dev/null +++ b/v/VVU.cif @@ -0,0 +1,255 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +VVU VVU "dirhodium (II) tetraacetate" NON-POLYMER 32 16 . + +data_comp_VVU +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +VVU RH1 RH1 RH RH 4.00 40.100 -3.874 17.990 +VVU RH2 RH2 RH RH 4.00 41.539 -2.429 18.607 +VVU C1 C1 C CH1 0 42.415 -3.894 15.724 +VVU C2 C2 C CH3 0 42.876 -3.776 14.337 +VVU C3 C3 C CH1 0 39.556 -1.146 16.599 +VVU C4 C4 C CH3 0 38.748 -0.081 15.997 +VVU C5 C5 C CH1 0 42.712 -5.456 19.166 +VVU C6 C6 C CH3 0 43.295 -6.494 20.022 +VVU C7 C7 C CH1 0 39.113 -2.351 20.530 +VVU O2 O2 O OC -1 42.760 -2.761 16.501 +VVU O3 O3 O OC -1 39.095 -3.695 20.086 +VVU O4 O4 O OC -1 40.472 -1.970 20.601 +VVU O1 O1 O OC -1 41.013 -4.080 15.808 +VVU O0 O0 O OC -1 41.369 -5.741 18.819 +VVU O9 O9 O OC -1 42.746 -4.178 19.772 +VVU O7 O7 O OC -1 38.764 -2.160 17.188 +VVU O8 O8 O OC -1 40.420 -0.668 17.612 +VVU C8 C8 C CH3 0 38.407 -2.164 21.801 +VVU H1 H1 H H 0 42.847 -4.673 16.115 +VVU H2 H2 H H 0 42.440 -3.017 13.916 +VVU H3 H3 H H 0 42.655 -4.588 13.854 +VVU H4 H4 H H 0 43.838 -3.643 14.329 +VVU H5 H5 H H 0 40.098 -1.545 15.898 +VVU H6 H6 H H 0 38.192 0.327 16.680 +VVU H7 H7 H H 0 38.185 -0.459 15.301 +VVU H8 H8 H H 0 39.336 0.589 15.611 +VVU H9 H9 H H 0 43.237 -5.418 18.347 +VVU H10 H10 H H 0 43.275 -7.346 19.556 +VVU H11 H11 H H 0 42.781 -6.560 20.843 +VVU H12 H12 H H 0 44.214 -6.260 20.231 +VVU H13 H13 H H 0 38.674 -1.799 19.859 +VVU H14 H14 H H 0 38.823 -2.714 22.485 +VVU H15 H15 H H 0 37.477 -2.425 21.695 +VVU H16 H16 H H 0 38.455 -1.230 22.061 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VVU C1 C(CH3)(H)(O)2 +VVU C2 C(CHOO)(H)3 +VVU C3 C(CH3)(H)(O)2 +VVU C4 C(CHOO)(H)3 +VVU C5 C(CH3)(H)(O)2 +VVU C6 C(CHOO)(H)3 +VVU C7 C(CH3)(H)(O)2 +VVU O2 O(CCHO) +VVU O3 O(CCHO) +VVU O4 O(CCHO) +VVU O1 O(CCHO) +VVU O0 O(CCHO) +VVU O9 O(CCHO) +VVU O7 O(CCHO) +VVU O8 O(CCHO) +VVU C8 C(CHOO)(H)3 +VVU H1 H(CCOO) +VVU H2 H(CCHH) +VVU H3 H(CCHH) +VVU H4 H(CCHH) +VVU H5 H(CCOO) +VVU H6 H(CCHH) +VVU H7 H(CCHH) +VVU H8 H(CCHH) +VVU H9 H(CCOO) +VVU H10 H(CCHH) +VVU H11 H(CCHH) +VVU H12 H(CCHH) +VVU H13 H(CCOO) +VVU H14 H(CCHH) +VVU H15 H(CCHH) +VVU H16 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +VVU O1 RH1 SINGLE n 2.29 0.16 2.29 0.16 +VVU O2 RH2 SINGLE n 2.29 0.16 2.29 0.16 +VVU O7 RH1 SINGLE n 2.29 0.16 2.29 0.16 +VVU O8 RH2 SINGLE n 2.29 0.16 2.29 0.16 +VVU RH1 O0 SINGLE n 2.29 0.16 2.29 0.16 +VVU RH1 O3 SINGLE n 2.29 0.16 2.29 0.16 +VVU RH2 O9 SINGLE n 2.29 0.16 2.29 0.16 +VVU RH2 O4 SINGLE n 2.29 0.16 2.29 0.16 +VVU C1 C2 SINGLE n 1.467 0.0200 1.467 0.0200 +VVU C1 O1 SINGLE n 1.416 0.0200 1.416 0.0200 +VVU C1 O2 SINGLE n 1.416 0.0200 1.416 0.0200 +VVU C3 C4 SINGLE n 1.467 0.0200 1.467 0.0200 +VVU C3 O7 SINGLE n 1.416 0.0200 1.416 0.0200 +VVU C3 O8 SINGLE n 1.416 0.0200 1.416 0.0200 +VVU C5 O0 SINGLE n 1.416 0.0200 1.416 0.0200 +VVU C5 O9 SINGLE n 1.416 0.0200 1.416 0.0200 +VVU C5 C6 SINGLE n 1.467 0.0200 1.467 0.0200 +VVU C7 O3 SINGLE n 1.416 0.0200 1.416 0.0200 +VVU C7 O4 SINGLE n 1.416 0.0200 1.416 0.0200 +VVU C7 C8 SINGLE n 1.467 0.0200 1.467 0.0200 +VVU C1 H1 SINGLE n 1.092 0.0100 0.973 0.0153 +VVU C2 H2 SINGLE n 1.092 0.0100 0.971 0.0142 +VVU C2 H3 SINGLE n 1.092 0.0100 0.971 0.0142 +VVU C2 H4 SINGLE n 1.092 0.0100 0.971 0.0142 +VVU C3 H5 SINGLE n 1.092 0.0100 0.973 0.0153 +VVU C4 H6 SINGLE n 1.092 0.0100 0.971 0.0142 +VVU C4 H7 SINGLE n 1.092 0.0100 0.971 0.0142 +VVU C4 H8 SINGLE n 1.092 0.0100 0.971 0.0142 +VVU C5 H9 SINGLE n 1.092 0.0100 0.973 0.0153 +VVU C6 H10 SINGLE n 1.092 0.0100 0.971 0.0142 +VVU C6 H11 SINGLE n 1.092 0.0100 0.971 0.0142 +VVU C6 H12 SINGLE n 1.092 0.0100 0.971 0.0142 +VVU C7 H13 SINGLE n 1.092 0.0100 0.973 0.0153 +VVU C8 H14 SINGLE n 1.092 0.0100 0.971 0.0142 +VVU C8 H15 SINGLE n 1.092 0.0100 0.971 0.0142 +VVU C8 H16 SINGLE n 1.092 0.0100 0.971 0.0142 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +VVU RH1 O1 C1 109.47 5.0 +VVU RH1 O7 C3 109.47 5.0 +VVU RH1 O0 C5 109.47 5.0 +VVU RH1 O3 C7 109.47 5.0 +VVU RH2 O2 C1 109.47 5.0 +VVU RH2 O8 C3 109.47 5.0 +VVU RH2 O9 C5 109.47 5.0 +VVU RH2 O4 C7 109.47 5.0 +VVU C2 C1 O1 113.213 3.00 +VVU C2 C1 O2 113.213 3.00 +VVU C2 C1 H1 109.125 3.00 +VVU O1 C1 O2 107.236 3.00 +VVU O1 C1 H1 109.287 3.00 +VVU O2 C1 H1 109.287 3.00 +VVU C1 C2 H2 109.125 3.00 +VVU C1 C2 H3 109.125 3.00 +VVU C1 C2 H4 109.125 3.00 +VVU H2 C2 H3 109.512 1.50 +VVU H2 C2 H4 109.512 1.50 +VVU H3 C2 H4 109.512 1.50 +VVU C4 C3 O7 113.213 3.00 +VVU C4 C3 O8 113.213 3.00 +VVU C4 C3 H5 109.125 3.00 +VVU O7 C3 O8 107.236 3.00 +VVU O7 C3 H5 109.287 3.00 +VVU O8 C3 H5 109.287 3.00 +VVU C3 C4 H6 109.125 3.00 +VVU C3 C4 H7 109.125 3.00 +VVU C3 C4 H8 109.125 3.00 +VVU H6 C4 H7 109.512 1.50 +VVU H6 C4 H8 109.512 1.50 +VVU H7 C4 H8 109.512 1.50 +VVU O0 C5 O9 107.236 3.00 +VVU O0 C5 C6 113.213 3.00 +VVU O0 C5 H9 109.287 3.00 +VVU O9 C5 C6 113.213 3.00 +VVU O9 C5 H9 109.287 3.00 +VVU C6 C5 H9 109.125 3.00 +VVU C5 C6 H10 109.125 3.00 +VVU C5 C6 H11 109.125 3.00 +VVU C5 C6 H12 109.125 3.00 +VVU H10 C6 H11 109.512 1.50 +VVU H10 C6 H12 109.512 1.50 +VVU H11 C6 H12 109.512 1.50 +VVU O3 C7 O4 107.236 3.00 +VVU O3 C7 C8 113.213 3.00 +VVU O3 C7 H13 109.287 3.00 +VVU O4 C7 C8 113.213 3.00 +VVU O4 C7 H13 109.287 3.00 +VVU C8 C7 H13 109.125 3.00 +VVU C7 C8 H14 109.125 3.00 +VVU C7 C8 H15 109.125 3.00 +VVU C7 C8 H16 109.125 3.00 +VVU H14 C8 H15 109.512 1.50 +VVU H14 C8 H16 109.512 1.50 +VVU H15 C8 H16 109.512 1.50 +VVU O1 RH1 O7 90.0 5.0 +VVU O1 RH1 O3 180.0 5.0 +VVU O1 RH1 O0 90.0 5.0 +VVU O7 RH1 O3 90.0 5.0 +VVU O7 RH1 O0 180.0 5.0 +VVU O3 RH1 O0 90.0 5.0 +VVU O4 RH2 O2 180.0 5.0 +VVU O4 RH2 O8 90.0 5.0 +VVU O4 RH2 O9 90.0 5.0 +VVU O2 RH2 O8 90.0 5.0 +VVU O2 RH2 O9 90.0 5.0 +VVU O8 RH2 O9 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +VVU sp3_sp3_1 O1 C1 C2 H2 60.000 10.0 3 +VVU sp3_sp3_2 O7 C3 C4 H6 60.000 10.0 3 +VVU sp3_sp3_3 O0 C5 C6 H10 60.000 10.0 3 +VVU sp3_sp3_4 O3 C7 C8 H14 60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +VVU chir_1 C1 O1 O2 C2 both +VVU chir_2 C3 O7 O8 C4 both +VVU chir_3 C5 O0 O9 C6 both +VVU chir_4 C7 O3 O4 C8 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VVU acedrg 311 'dictionary generator' +VVU 'acedrg_database' 12 'data source' +VVU rdkit 2019.09.1 'Chemoinformatics tool' +VVU servalcat 0.4.93 'optimization tool' +VVU metalCoord 0.1.63 'metal coordination analysis' diff --git a/v/VW5.cif b/v/VW5.cif new file mode 100644 index 000000000..2c6e1ad7b --- /dev/null +++ b/v/VW5.cif @@ -0,0 +1,127 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +VW5 VW5 "dirhodium (II) oxide" NON-POLYMER 16 8 . + +data_comp_VW5 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +VW5 RH3 RH3 RH RH 4.00 -1.678 0.021 -0.011 +VW5 RH4 RH4 RH RH 4.00 1.513 -0.031 0.009 +VW5 O8 O8 O O -1 -1.699 -2.056 -0.106 +VW5 O5 O5 O O -1 1.550 2.042 -0.153 +VW5 O6 O6 O O -1 1.476 -2.104 0.172 +VW5 O7 O7 O O -1 -1.659 2.099 0.083 +VW5 O3 O3 O O -1 1.459 -0.193 -2.064 +VW5 O1 O1 O O -1 -1.631 0.115 -2.088 +VW5 O4 O4 O O -1 -1.725 -0.073 2.066 +VW5 O2 O2 O O -1 1.566 0.131 2.082 +VW5 H8 H8 H H 0 -2.392 -2.358 0.318 +VW5 H5 H5 H H 0 0.936 2.299 -0.708 +VW5 H6 H6 H H 0 0.869 -2.338 0.744 +VW5 H7 H7 H H 0 -2.336 2.415 -0.355 +VW5 H3 H3 H H 0 0.917 -0.829 -2.290 +VW5 H1 H1 H H 0 -2.342 -0.259 -2.411 +VW5 H4 H4 H H 0 -2.380 0.410 2.362 +VW5 H2 H2 H H 0 0.897 0.610 2.352 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VW5 O8 O(H) +VW5 O5 O(H) +VW5 O6 O(H) +VW5 O7 O(H) +VW5 O3 O(H) +VW5 O1 O(H) +VW5 O4 O(H) +VW5 O2 O(H) +VW5 H8 H(O) +VW5 H5 H(O) +VW5 H6 H(O) +VW5 H7 H(O) +VW5 H3 H(O) +VW5 H1 H(O) +VW5 H4 H(O) +VW5 H2 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +VW5 O7 RH3 SINGLE n 2.08 0.05 2.08 0.05 +VW5 RH3 O8 SINGLE n 2.08 0.05 2.08 0.05 +VW5 O5 RH4 SINGLE n 2.08 0.05 2.08 0.05 +VW5 RH4 O6 SINGLE n 2.08 0.05 2.08 0.05 +VW5 RH4 O3 SINGLE n 2.08 0.05 2.08 0.05 +VW5 RH3 O1 SINGLE n 2.08 0.05 2.08 0.05 +VW5 RH3 O4 SINGLE n 2.08 0.05 2.08 0.05 +VW5 RH4 O2 SINGLE n 2.08 0.05 2.08 0.05 +VW5 O8 H8 SINGLE n 0.972 0.0180 0.866 0.0200 +VW5 O5 H5 SINGLE n 0.972 0.0180 0.866 0.0200 +VW5 O6 H6 SINGLE n 0.972 0.0180 0.866 0.0200 +VW5 O7 H7 SINGLE n 0.972 0.0180 0.866 0.0200 +VW5 O3 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +VW5 O1 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +VW5 O4 H4 SINGLE n 0.972 0.0180 0.866 0.0200 +VW5 O2 H2 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +VW5 RH3 O7 H7 109.47 5.0 +VW5 RH3 O8 H8 109.47 5.0 +VW5 RH3 O1 H1 109.47 5.0 +VW5 RH3 O4 H4 109.47 5.0 +VW5 RH4 O5 H5 109.47 5.0 +VW5 RH4 O6 H6 109.47 5.0 +VW5 RH4 O3 H3 109.47 5.0 +VW5 RH4 O2 H2 109.47 5.0 +VW5 O7 RH3 O8 180.0 5.0 +VW5 O7 RH3 O1 90.0 5.0 +VW5 O7 RH3 O4 90.0 5.0 +VW5 O8 RH3 O1 90.0 5.0 +VW5 O8 RH3 O4 90.0 5.0 +VW5 O1 RH3 O4 180.0 5.0 +VW5 O5 RH4 O6 180.0 5.0 +VW5 O5 RH4 O3 90.0 5.0 +VW5 O5 RH4 O2 90.0 5.0 +VW5 O6 RH4 O3 90.0 5.0 +VW5 O6 RH4 O2 90.0 5.0 +VW5 O3 RH4 O2 180.0 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VW5 acedrg 311 'dictionary generator' +VW5 'acedrg_database' 12 'data source' +VW5 rdkit 2019.09.1 'Chemoinformatics tool' +VW5 servalcat 0.4.93 'optimization tool' +VW5 metalCoord 0.1.63 'metal coordination analysis' diff --git a/w/WC5.cif b/w/WC5.cif new file mode 100644 index 000000000..31320fe58 --- /dev/null +++ b/w/WC5.cif @@ -0,0 +1,590 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +WC5 WC5 "PROTOPORPHYRIN(CF3)2 CONTAINING FE" NON-POLYMER 70 46 . + +data_comp_WC5 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +WC5 FE1 FE1 FE FE 2.00 -0.518 6.196 15.115 +WC5 C4 C4 C CR5 0 -4.077 3.995 14.188 +WC5 C2 C2 C CR5 0 -1.884 3.585 14.140 +WC5 C1 C1 C C1 0 -0.618 2.993 13.977 +WC5 C3 C3 C CR5 0 -3.115 3.030 13.879 +WC5 C5 C5 C CR5 0 -3.390 5.101 14.634 +WC5 C14 C14 C CR5 0 3.009 8.368 16.171 +WC5 N1 N1 N NRD5 -1 -2.057 4.848 14.601 +WC5 C12 C12 C CR5 0 0.830 8.766 16.200 +WC5 O1 O1 O OC -1 -1.040 12.629 15.123 +WC5 C10 C10 C CR5 0 -1.726 8.878 16.126 +WC5 C8 C8 C CR5 0 -3.924 8.655 15.967 +WC5 C6 C6 C C1 0 -3.932 6.325 15.065 +WC5 C7 C7 C CR5 0 -3.317 7.497 15.539 +WC5 C9 C9 C CR5 0 -2.932 9.524 16.335 +WC5 C11 C11 C C1 0 -0.430 9.369 16.362 +WC5 C13 C13 C CR5 0 2.068 9.313 16.479 +WC5 O2 O2 O O 0 -2.299 11.571 13.652 +WC5 C15 C15 C CR5 0 2.337 7.259 15.708 +WC5 F3 F3 F F 0 -6.175 4.064 15.255 +WC5 F1 F1 F F 0 -6.148 2.793 13.598 +WC5 F2 F2 F F 0 -6.084 4.841 13.288 +WC5 C16 C16 C C1 0 2.884 6.038 15.274 +WC5 C17 C17 C CR5 0 2.286 4.854 14.812 +WC5 C18 C18 C CR5 0 2.895 3.680 14.416 +WC5 C19 C19 C CR5 0 1.865 2.814 14.039 +WC5 C20 C20 C CR5 0 0.679 3.479 14.223 +WC5 C21 C21 C CH3 0 -3.390 1.646 13.348 +WC5 C22 C22 C CT 0 -5.581 3.895 14.077 +WC5 C23 C23 C CH3 0 -5.406 8.933 16.014 +WC5 C24 C24 C CH3 0 4.501 8.525 16.326 +WC5 C25 C25 C CT 0 4.364 3.319 14.363 +WC5 C26 C26 C CH3 0 2.033 1.402 13.535 +WC5 C27 C27 C CH2 0 -3.115 10.927 16.861 +WC5 C28 C28 C CH2 0 -3.242 12.015 15.796 +WC5 C29 C29 C C 0 -2.106 12.076 14.778 +WC5 C30 C30 C CH2 0 2.324 10.692 17.035 +WC5 C31 C31 C CH2 0 2.283 10.753 18.559 +WC5 C32 C32 C C 0 2.790 12.062 19.157 +WC5 N2 N2 N NRD5 1 -1.970 7.635 15.643 +WC5 N3 N3 N NRD5 -1 1.002 7.506 15.728 +WC5 N4 N4 N NRD5 1 0.938 4.723 14.691 +WC5 O3 O3 O OC -1 1.945 12.915 19.504 +WC5 O4 O4 O O 0 4.024 12.216 19.269 +WC5 F4 F4 F F 0 5.253 4.177 14.848 +WC5 F5 F5 F F 0 4.659 2.209 15.036 +WC5 F6 F6 F F 0 4.791 3.116 13.119 +WC5 H1 H1 H H 0 -0.642 2.112 13.637 +WC5 H3 H3 H H 0 -4.876 6.363 15.026 +WC5 H4 H4 H H 0 -0.400 10.260 16.678 +WC5 H5 H5 H H 0 3.827 6.006 15.290 +WC5 H6 H6 H H 0 -4.180 1.281 13.774 +WC5 H7 H7 H H 0 -2.642 1.059 13.536 +WC5 H8 H8 H H 0 -3.532 1.688 12.388 +WC5 H9 H9 H H 0 -5.616 9.511 16.763 +WC5 H10 H10 H H 0 -5.897 8.103 16.121 +WC5 H11 H11 H H 0 -5.682 9.364 15.188 +WC5 H12 H12 H H 0 4.766 9.436 16.125 +WC5 H13 H13 H H 0 4.965 7.931 15.715 +WC5 H14 H14 H H 0 4.758 8.310 17.237 +WC5 H15 H15 H H 0 2.894 1.300 13.103 +WC5 H16 H16 H H 0 1.338 1.195 12.890 +WC5 H17 H17 H H 0 1.973 0.782 14.281 +WC5 H18 H18 H H 0 -3.911 10.960 17.435 +WC5 H19 H19 H H 0 -2.362 11.156 17.447 +WC5 H20 H20 H H 0 -4.088 11.880 15.310 +WC5 H21 H21 H H 0 -3.300 12.888 16.247 +WC5 H22 H22 H H 0 1.656 11.317 16.678 +WC5 H23 H23 H H 0 3.196 11.022 16.729 +WC5 H24 H24 H H 0 2.825 10.014 18.920 +WC5 H25 H25 H H 0 1.355 10.611 18.857 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +WC5 C4 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CF3){1|C<3>} +WC5 C2 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +WC5 C1 C(C[5a]C[5a]N[5a])2(H) +WC5 C3 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +WC5 C5 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +WC5 C14 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +WC5 N1 N[5a](C[5a]C[5a]C)2{2|C<4>} +WC5 C12 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +WC5 O1 O(CCO) +WC5 C10 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +WC5 C8 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +WC5 C6 C(C[5a]C[5a]N[5a])2(H) +WC5 C7 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +WC5 C9 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +WC5 C11 C(C[5a]C[5a]N[5a])2(H) +WC5 C13 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +WC5 O2 O(CCO) +WC5 C15 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +WC5 F3 F(CC[5a]FF) +WC5 F1 F(CC[5a]FF) +WC5 F2 F(CC[5a]FF) +WC5 C16 C(C[5a]C[5a]N[5a])2(H) +WC5 C17 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +WC5 C18 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CF3){1|C<3>} +WC5 C19 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +WC5 C20 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +WC5 C21 C(C[5a]C[5a]2)(H)3 +WC5 C22 C(C[5a]C[5a]2)(F)3 +WC5 C23 C(C[5a]C[5a]2)(H)3 +WC5 C24 C(C[5a]C[5a]2)(H)3 +WC5 C25 C(C[5a]C[5a]2)(F)3 +WC5 C26 C(C[5a]C[5a]2)(H)3 +WC5 C27 C(C[5a]C[5a]2)(CCHH)(H)2 +WC5 C28 C(CC[5a]HH)(COO)(H)2 +WC5 C29 C(CCHH)(O)2 +WC5 C30 C(C[5a]C[5a]2)(CCHH)(H)2 +WC5 C31 C(CC[5a]HH)(COO)(H)2 +WC5 C32 C(CCHH)(O)2 +WC5 N2 N[5a](C[5a]C[5a]C)2{2|C<4>} +WC5 N3 N[5a](C[5a]C[5a]C)2{2|C<4>} +WC5 N4 N[5a](C[5a]C[5a]C)2{2|C<4>} +WC5 O3 O(CCO) +WC5 O4 O(CCO) +WC5 F4 F(CC[5a]FF) +WC5 F5 F(CC[5a]FF) +WC5 F6 F(CC[5a]FF) +WC5 H1 H(CC[5a]2) +WC5 H3 H(CC[5a]2) +WC5 H4 H(CC[5a]2) +WC5 H5 H(CC[5a]2) +WC5 H6 H(CC[5a]HH) +WC5 H7 H(CC[5a]HH) +WC5 H8 H(CC[5a]HH) +WC5 H9 H(CC[5a]HH) +WC5 H10 H(CC[5a]HH) +WC5 H11 H(CC[5a]HH) +WC5 H12 H(CC[5a]HH) +WC5 H13 H(CC[5a]HH) +WC5 H14 H(CC[5a]HH) +WC5 H15 H(CC[5a]HH) +WC5 H16 H(CC[5a]HH) +WC5 H17 H(CC[5a]HH) +WC5 H18 H(CC[5a]CH) +WC5 H19 H(CC[5a]CH) +WC5 H20 H(CCCH) +WC5 H21 H(CCCH) +WC5 H22 H(CC[5a]CH) +WC5 H23 H(CC[5a]CH) +WC5 H24 H(CCCH) +WC5 H25 H(CCCH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +WC5 N4 FE1 SINGLE n 2.04 0.09 2.04 0.09 +WC5 N1 FE1 SINGLE n 2.04 0.09 2.04 0.09 +WC5 FE1 N3 SINGLE n 2.04 0.09 2.04 0.09 +WC5 FE1 N2 SINGLE n 2.04 0.09 2.04 0.09 +WC5 F2 C22 SINGLE n 1.334 0.0197 1.334 0.0197 +WC5 C3 C21 SINGLE n 1.501 0.0106 1.501 0.0106 +WC5 O2 C29 DOUBLE n 1.249 0.0161 1.249 0.0161 +WC5 C19 C26 SINGLE n 1.501 0.0106 1.501 0.0106 +WC5 C25 F6 SINGLE n 1.334 0.0197 1.334 0.0197 +WC5 C2 C3 SINGLE y 1.361 0.0165 1.361 0.0165 +WC5 C4 C3 DOUBLE y 1.381 0.0196 1.381 0.0196 +WC5 C2 C1 DOUBLE n 1.393 0.0200 1.393 0.0200 +WC5 C1 C20 SINGLE n 1.393 0.0200 1.393 0.0200 +WC5 C19 C20 SINGLE y 1.361 0.0165 1.361 0.0165 +WC5 C18 C19 DOUBLE y 1.381 0.0196 1.381 0.0196 +WC5 F1 C22 SINGLE n 1.334 0.0197 1.334 0.0197 +WC5 C4 C22 SINGLE n 1.495 0.0139 1.495 0.0139 +WC5 F3 C22 SINGLE n 1.334 0.0197 1.334 0.0197 +WC5 C2 N1 SINGLE y 1.350 0.0200 1.350 0.0200 +WC5 C20 N4 DOUBLE y 1.350 0.0200 1.350 0.0200 +WC5 C4 C5 SINGLE y 1.361 0.0165 1.361 0.0165 +WC5 C18 C25 SINGLE n 1.495 0.0139 1.495 0.0139 +WC5 C17 C18 SINGLE y 1.361 0.0165 1.361 0.0165 +WC5 C25 F4 SINGLE n 1.334 0.0197 1.334 0.0197 +WC5 C25 F5 SINGLE n 1.334 0.0197 1.334 0.0197 +WC5 C17 N4 SINGLE y 1.350 0.0200 1.350 0.0200 +WC5 O1 C29 SINGLE n 1.249 0.0161 1.249 0.0161 +WC5 C28 C29 SINGLE n 1.526 0.0100 1.526 0.0100 +WC5 C5 N1 SINGLE y 1.350 0.0200 1.350 0.0200 +WC5 C5 C6 DOUBLE n 1.393 0.0200 1.393 0.0200 +WC5 C16 C17 DOUBLE n 1.393 0.0200 1.393 0.0200 +WC5 C15 C16 SINGLE n 1.393 0.0200 1.393 0.0200 +WC5 C6 C7 SINGLE n 1.393 0.0200 1.393 0.0200 +WC5 C15 N3 SINGLE y 1.350 0.0200 1.350 0.0200 +WC5 C12 N3 SINGLE y 1.350 0.0200 1.350 0.0200 +WC5 C14 C15 DOUBLE y 1.361 0.0165 1.361 0.0165 +WC5 C7 N2 DOUBLE y 1.350 0.0200 1.350 0.0200 +WC5 C8 C7 SINGLE y 1.361 0.0165 1.361 0.0165 +WC5 C10 N2 SINGLE y 1.350 0.0200 1.350 0.0200 +WC5 C27 C28 SINGLE n 1.526 0.0100 1.526 0.0100 +WC5 C14 C24 SINGLE n 1.501 0.0106 1.501 0.0106 +WC5 C14 C13 SINGLE y 1.361 0.0149 1.361 0.0149 +WC5 C12 C11 SINGLE n 1.393 0.0200 1.393 0.0200 +WC5 C12 C13 DOUBLE y 1.374 0.0147 1.374 0.0147 +WC5 C10 C11 DOUBLE n 1.393 0.0200 1.393 0.0200 +WC5 C10 C9 SINGLE y 1.374 0.0147 1.374 0.0147 +WC5 C8 C23 SINGLE n 1.501 0.0106 1.501 0.0106 +WC5 C8 C9 DOUBLE y 1.361 0.0149 1.361 0.0149 +WC5 C13 C30 SINGLE n 1.502 0.0100 1.502 0.0100 +WC5 C9 C27 SINGLE n 1.502 0.0100 1.502 0.0100 +WC5 C30 C31 SINGLE n 1.526 0.0100 1.526 0.0100 +WC5 C31 C32 SINGLE n 1.526 0.0100 1.526 0.0100 +WC5 C32 O4 DOUBLE n 1.249 0.0161 1.249 0.0161 +WC5 C32 O3 SINGLE n 1.249 0.0161 1.249 0.0161 +WC5 C1 H1 SINGLE n 1.085 0.0150 0.948 0.0107 +WC5 C6 H3 SINGLE n 1.085 0.0150 0.948 0.0107 +WC5 C11 H4 SINGLE n 1.085 0.0150 0.948 0.0107 +WC5 C16 H5 SINGLE n 1.085 0.0150 0.948 0.0107 +WC5 C21 H6 SINGLE n 1.092 0.0100 0.971 0.0135 +WC5 C21 H7 SINGLE n 1.092 0.0100 0.971 0.0135 +WC5 C21 H8 SINGLE n 1.092 0.0100 0.971 0.0135 +WC5 C23 H9 SINGLE n 1.092 0.0100 0.971 0.0135 +WC5 C23 H10 SINGLE n 1.092 0.0100 0.971 0.0135 +WC5 C23 H11 SINGLE n 1.092 0.0100 0.971 0.0135 +WC5 C24 H12 SINGLE n 1.092 0.0100 0.971 0.0135 +WC5 C24 H13 SINGLE n 1.092 0.0100 0.971 0.0135 +WC5 C24 H14 SINGLE n 1.092 0.0100 0.971 0.0135 +WC5 C26 H15 SINGLE n 1.092 0.0100 0.971 0.0135 +WC5 C26 H16 SINGLE n 1.092 0.0100 0.971 0.0135 +WC5 C26 H17 SINGLE n 1.092 0.0100 0.971 0.0135 +WC5 C27 H18 SINGLE n 1.092 0.0100 0.983 0.0149 +WC5 C27 H19 SINGLE n 1.092 0.0100 0.983 0.0149 +WC5 C28 H20 SINGLE n 1.092 0.0100 0.985 0.0125 +WC5 C28 H21 SINGLE n 1.092 0.0100 0.985 0.0125 +WC5 C30 H22 SINGLE n 1.092 0.0100 0.983 0.0149 +WC5 C30 H23 SINGLE n 1.092 0.0100 0.983 0.0149 +WC5 C31 H24 SINGLE n 1.092 0.0100 0.985 0.0125 +WC5 C31 H25 SINGLE n 1.092 0.0100 0.985 0.0125 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +WC5 FE1 N4 C20 127.3755 5.0 +WC5 FE1 N4 C17 127.3755 5.0 +WC5 FE1 N1 C2 127.3755 5.0 +WC5 FE1 N1 C5 127.3755 5.0 +WC5 FE1 N3 C15 127.3755 5.0 +WC5 FE1 N3 C12 127.3755 5.0 +WC5 FE1 N2 C7 127.3755 5.0 +WC5 FE1 N2 C10 127.3755 5.0 +WC5 C3 C4 C22 124.636 3.00 +WC5 C3 C4 C5 108.632 3.00 +WC5 C22 C4 C5 126.731 3.00 +WC5 C3 C2 C1 128.506 3.00 +WC5 C3 C2 N1 108.743 1.50 +WC5 C1 C2 N1 122.751 3.00 +WC5 C2 C1 C20 124.237 3.00 +WC5 C2 C1 H1 117.882 3.00 +WC5 C20 C1 H1 117.882 3.00 +WC5 C21 C3 C2 126.744 1.50 +WC5 C21 C3 C4 124.624 3.00 +WC5 C2 C3 C4 108.632 3.00 +WC5 C4 C5 N1 108.743 1.50 +WC5 C4 C5 C6 128.506 3.00 +WC5 N1 C5 C6 122.751 3.00 +WC5 C15 C14 C24 126.624 1.50 +WC5 C15 C14 C13 108.632 3.00 +WC5 C24 C14 C13 124.744 3.00 +WC5 C2 N1 C5 105.249 3.00 +WC5 N3 C12 C11 122.751 3.00 +WC5 N3 C12 C13 108.743 1.50 +WC5 C11 C12 C13 128.506 3.00 +WC5 N2 C10 C11 122.751 3.00 +WC5 N2 C10 C9 108.743 1.50 +WC5 C11 C10 C9 128.506 3.00 +WC5 C7 C8 C23 126.624 1.50 +WC5 C7 C8 C9 108.632 3.00 +WC5 C23 C8 C9 124.744 3.00 +WC5 C5 C6 C7 124.237 3.00 +WC5 C5 C6 H3 117.882 3.00 +WC5 C7 C6 H3 117.882 3.00 +WC5 C6 C7 N2 122.751 3.00 +WC5 C6 C7 C8 128.506 3.00 +WC5 N2 C7 C8 108.743 1.50 +WC5 C10 C9 C8 108.632 3.00 +WC5 C10 C9 C27 125.377 3.00 +WC5 C8 C9 C27 125.990 1.50 +WC5 C12 C11 C10 124.237 3.00 +WC5 C12 C11 H4 117.882 3.00 +WC5 C10 C11 H4 117.882 3.00 +WC5 C14 C13 C12 108.632 3.00 +WC5 C14 C13 C30 125.990 1.50 +WC5 C12 C13 C30 125.377 3.00 +WC5 C16 C15 N3 122.751 3.00 +WC5 C16 C15 C14 128.506 3.00 +WC5 N3 C15 C14 108.743 1.50 +WC5 C17 C16 C15 124.237 3.00 +WC5 C17 C16 H5 117.882 3.00 +WC5 C15 C16 H5 117.882 3.00 +WC5 C18 C17 N4 108.743 1.50 +WC5 C18 C17 C16 128.506 3.00 +WC5 N4 C17 C16 122.751 3.00 +WC5 C19 C18 C25 124.636 3.00 +WC5 C19 C18 C17 108.632 3.00 +WC5 C25 C18 C17 126.731 3.00 +WC5 C26 C19 C20 126.744 1.50 +WC5 C26 C19 C18 124.624 3.00 +WC5 C20 C19 C18 108.632 3.00 +WC5 C1 C20 C19 128.506 3.00 +WC5 C1 C20 N4 122.751 3.00 +WC5 C19 C20 N4 108.743 1.50 +WC5 C3 C21 H6 109.572 1.50 +WC5 C3 C21 H7 109.572 1.50 +WC5 C3 C21 H8 109.572 1.50 +WC5 H6 C21 H7 109.322 1.87 +WC5 H6 C21 H8 109.322 1.87 +WC5 H7 C21 H8 109.322 1.87 +WC5 F2 C22 F1 105.687 2.61 +WC5 F2 C22 C4 113.405 3.00 +WC5 F2 C22 F3 105.687 2.61 +WC5 F1 C22 C4 113.405 3.00 +WC5 F1 C22 F3 105.687 2.61 +WC5 C4 C22 F3 113.405 3.00 +WC5 C8 C23 H9 109.572 1.50 +WC5 C8 C23 H10 109.572 1.50 +WC5 C8 C23 H11 109.572 1.50 +WC5 H9 C23 H10 109.322 1.87 +WC5 H9 C23 H11 109.322 1.87 +WC5 H10 C23 H11 109.322 1.87 +WC5 C14 C24 H12 109.572 1.50 +WC5 C14 C24 H13 109.572 1.50 +WC5 C14 C24 H14 109.572 1.50 +WC5 H12 C24 H13 109.322 1.87 +WC5 H12 C24 H14 109.322 1.87 +WC5 H13 C24 H14 109.322 1.87 +WC5 F6 C25 C18 113.405 3.00 +WC5 F6 C25 F4 105.687 2.61 +WC5 F6 C25 F5 105.687 2.61 +WC5 C18 C25 F4 113.405 3.00 +WC5 C18 C25 F5 113.405 3.00 +WC5 F4 C25 F5 105.687 2.61 +WC5 C19 C26 H15 109.572 1.50 +WC5 C19 C26 H16 109.572 1.50 +WC5 C19 C26 H17 109.572 1.50 +WC5 H15 C26 H16 109.322 1.87 +WC5 H15 C26 H17 109.322 1.87 +WC5 H16 C26 H17 109.322 1.87 +WC5 C28 C27 C9 113.932 3.00 +WC5 C28 C27 H18 108.631 1.50 +WC5 C28 C27 H19 108.631 1.50 +WC5 C9 C27 H18 109.001 1.50 +WC5 C9 C27 H19 109.001 1.50 +WC5 H18 C27 H19 107.419 2.31 +WC5 C29 C28 C27 114.716 3.00 +WC5 C29 C28 H20 108.586 1.50 +WC5 C29 C28 H21 108.586 1.50 +WC5 C27 C28 H20 108.790 1.50 +WC5 C27 C28 H21 108.790 1.50 +WC5 H20 C28 H21 107.505 1.50 +WC5 O2 C29 O1 124.063 1.82 +WC5 O2 C29 C28 117.968 3.00 +WC5 O1 C29 C28 117.968 3.00 +WC5 C13 C30 C31 113.932 3.00 +WC5 C13 C30 H22 109.001 1.50 +WC5 C13 C30 H23 109.001 1.50 +WC5 C31 C30 H22 108.631 1.50 +WC5 C31 C30 H23 108.631 1.50 +WC5 H22 C30 H23 107.419 2.31 +WC5 C30 C31 C32 114.716 3.00 +WC5 C30 C31 H24 108.790 1.50 +WC5 C30 C31 H25 108.790 1.50 +WC5 C32 C31 H24 108.586 1.50 +WC5 C32 C31 H25 108.586 1.50 +WC5 H24 C31 H25 107.505 1.50 +WC5 C31 C32 O4 117.968 3.00 +WC5 C31 C32 O3 117.968 3.00 +WC5 O4 C32 O3 124.063 1.82 +WC5 C7 N2 C10 105.249 3.00 +WC5 C15 N3 C12 105.249 3.00 +WC5 C20 N4 C17 105.249 3.00 +WC5 N1 FE1 N4 89.77 6.92 +WC5 N1 FE1 N2 89.77 6.92 +WC5 N1 FE1 N3 172.48 12.51 +WC5 N4 FE1 N2 172.48 12.51 +WC5 N4 FE1 N3 89.77 6.92 +WC5 N2 FE1 N3 89.77 6.92 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +WC5 sp2_sp3_1 C3 C4 C22 F2 150.000 20.0 6 +WC5 const_0 C21 C3 C4 C22 0.000 0.0 1 +WC5 const_1 C22 C4 C5 C6 0.000 0.0 1 +WC5 const_2 C6 C7 C8 C23 0.000 0.0 1 +WC5 const_3 C23 C8 C9 C27 0.000 0.0 1 +WC5 sp2_sp3_2 C7 C8 C23 H9 150.000 20.0 6 +WC5 sp2_sp2_1 C5 C6 C7 N2 0.000 5.0 2 +WC5 const_4 C6 C7 N2 C10 180.000 0.0 1 +WC5 sp2_sp3_3 C10 C9 C27 C28 -90.000 20.0 6 +WC5 sp2_sp3_4 C14 C13 C30 C31 -90.000 20.0 6 +WC5 sp2_sp2_2 N3 C15 C16 C17 0.000 5.0 2 +WC5 const_5 C16 C15 N3 C12 180.000 0.0 1 +WC5 sp2_sp2_3 C20 C1 C2 C3 180.000 5.0 2 +WC5 const_6 C1 C2 C3 C21 0.000 0.0 1 +WC5 const_7 C1 C2 N1 C5 180.000 0.0 1 +WC5 sp2_sp2_4 C15 C16 C17 C18 180.000 5.0 2 +WC5 const_8 C16 C17 C18 C25 0.000 0.0 1 +WC5 const_9 C16 C17 N4 C20 180.000 0.0 1 +WC5 const_10 C25 C18 C19 C26 0.000 0.0 1 +WC5 sp2_sp3_5 C19 C18 C25 F6 150.000 20.0 6 +WC5 const_11 C26 C19 C20 C1 0.000 0.0 1 +WC5 sp2_sp3_6 C20 C19 C26 H15 150.000 20.0 6 +WC5 const_12 C1 C20 N4 C17 180.000 0.0 1 +WC5 sp2_sp2_5 C2 C1 C20 C19 180.000 5.0 2 +WC5 sp3_sp3_1 C9 C27 C28 C29 180.000 10.0 3 +WC5 sp2_sp3_7 O2 C29 C28 C27 120.000 20.0 6 +WC5 sp3_sp3_2 C13 C30 C31 C32 180.000 10.0 3 +WC5 sp2_sp3_8 O4 C32 C31 C30 120.000 20.0 6 +WC5 sp2_sp3_9 C2 C3 C21 H6 150.000 20.0 6 +WC5 sp2_sp2_6 C4 C5 C6 C7 180.000 5.0 2 +WC5 const_13 C6 C5 N1 C2 180.000 0.0 1 +WC5 const_14 C30 C13 C14 C24 0.000 0.0 1 +WC5 const_15 C24 C14 C15 C16 0.000 0.0 1 +WC5 sp2_sp3_10 C15 C14 C24 H12 150.000 20.0 6 +WC5 sp2_sp2_7 C10 C11 C12 N3 0.000 5.0 2 +WC5 const_16 C11 C12 C13 C30 0.000 0.0 1 +WC5 const_17 C11 C12 N3 C15 180.000 0.0 1 +WC5 const_18 C11 C10 C9 C27 0.000 0.0 1 +WC5 sp2_sp2_8 N2 C10 C11 C12 0.000 5.0 2 +WC5 const_19 C11 C10 N2 C7 180.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +WC5 chir_1 C22 F2 F1 F3 both +WC5 chir_2 C25 F6 F4 F5 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +WC5 plan-11 FE1 0.060 +WC5 plan-11 N4 0.060 +WC5 plan-11 C20 0.060 +WC5 plan-11 C17 0.060 +WC5 plan-12 FE1 0.060 +WC5 plan-12 N1 0.060 +WC5 plan-12 C2 0.060 +WC5 plan-12 C5 0.060 +WC5 plan-13 FE1 0.060 +WC5 plan-13 N3 0.060 +WC5 plan-13 C15 0.060 +WC5 plan-13 C12 0.060 +WC5 plan-14 FE1 0.060 +WC5 plan-14 N2 0.060 +WC5 plan-14 C7 0.060 +WC5 plan-14 C10 0.060 +WC5 plan-1 C1 0.020 +WC5 plan-1 C2 0.020 +WC5 plan-1 C21 0.020 +WC5 plan-1 C22 0.020 +WC5 plan-1 C3 0.020 +WC5 plan-1 C4 0.020 +WC5 plan-1 C5 0.020 +WC5 plan-1 C6 0.020 +WC5 plan-1 N1 0.020 +WC5 plan-2 C10 0.020 +WC5 plan-2 C11 0.020 +WC5 plan-2 C23 0.020 +WC5 plan-2 C27 0.020 +WC5 plan-2 C6 0.020 +WC5 plan-2 C7 0.020 +WC5 plan-2 C8 0.020 +WC5 plan-2 C9 0.020 +WC5 plan-2 N2 0.020 +WC5 plan-3 C11 0.020 +WC5 plan-3 C12 0.020 +WC5 plan-3 C13 0.020 +WC5 plan-3 C14 0.020 +WC5 plan-3 C15 0.020 +WC5 plan-3 C16 0.020 +WC5 plan-3 C24 0.020 +WC5 plan-3 C30 0.020 +WC5 plan-3 N3 0.020 +WC5 plan-4 C1 0.020 +WC5 plan-4 C16 0.020 +WC5 plan-4 C17 0.020 +WC5 plan-4 C18 0.020 +WC5 plan-4 C19 0.020 +WC5 plan-4 C20 0.020 +WC5 plan-4 C25 0.020 +WC5 plan-4 C26 0.020 +WC5 plan-4 N4 0.020 +WC5 plan-5 C1 0.020 +WC5 plan-5 C2 0.020 +WC5 plan-5 C20 0.020 +WC5 plan-5 H1 0.020 +WC5 plan-6 C5 0.020 +WC5 plan-6 C6 0.020 +WC5 plan-6 C7 0.020 +WC5 plan-6 H3 0.020 +WC5 plan-7 C10 0.020 +WC5 plan-7 C11 0.020 +WC5 plan-7 C12 0.020 +WC5 plan-7 H4 0.020 +WC5 plan-8 C15 0.020 +WC5 plan-8 C16 0.020 +WC5 plan-8 C17 0.020 +WC5 plan-8 H5 0.020 +WC5 plan-9 C28 0.020 +WC5 plan-9 C29 0.020 +WC5 plan-9 O1 0.020 +WC5 plan-9 O2 0.020 +WC5 plan-10 C31 0.020 +WC5 plan-10 C32 0.020 +WC5 plan-10 O3 0.020 +WC5 plan-10 O4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +WC5 ring-1 C4 YES +WC5 ring-1 C2 YES +WC5 ring-1 C3 YES +WC5 ring-1 C5 YES +WC5 ring-1 N1 YES +WC5 ring-2 C10 YES +WC5 ring-2 C8 YES +WC5 ring-2 C7 YES +WC5 ring-2 C9 YES +WC5 ring-2 N2 YES +WC5 ring-3 C14 YES +WC5 ring-3 C12 YES +WC5 ring-3 C13 YES +WC5 ring-3 C15 YES +WC5 ring-3 N3 YES +WC5 ring-4 C17 YES +WC5 ring-4 C18 YES +WC5 ring-4 C19 YES +WC5 ring-4 C20 YES +WC5 ring-4 N4 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WC5 acedrg 311 'dictionary generator' +WC5 'acedrg_database' 12 'data source' +WC5 rdkit 2019.09.1 'Chemoinformatics tool' +WC5 servalcat 0.4.93 'optimization tool' +WC5 metalCoord 0.1.63 'metal coordination analysis' diff --git a/w/WCC.cif b/w/WCC.cif index ce8963867..b960c3c17 100644 --- a/w/WCC.cif +++ b/w/WCC.cif @@ -7,54 +7,27 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -WCC WCC 'FE(3)-NI(1)-S(4) CLUSTER ' NON-POLYMER 12 8 . +WCC WCC "FE(3)-NI(1)-S(4) CLUSTER" NON-POLYMER 4 0 . data_comp_WCC loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -WCC HS4 H H 0.000 0.000 0.000 0.000 -WCC S4 S ST 0.000 -1.164 0.027 0.406 -WCC NI NI NI 0.000 -3.080 0.012 -0.898 -WCC FE3 FE FE 0.000 -2.677 1.624 0.003 -WCC FE1 FE FE 0.000 -2.678 -1.623 0.235 -WCC S3 S ST 0.000 -3.769 -2.065 -1.694 -WCC HS3 H H 0.000 -3.450 -2.714 -2.694 -WCC FE4 FE FE 0.000 -5.074 -0.255 -1.429 -WCC S2 S ST 0.000 -4.073 0.025 0.466 -WCC HS2 H H 0.000 -4.748 0.098 1.495 -WCC S1 S ST 0.000 -4.358 1.882 -1.475 -WCC HS1 H H 0.000 -4.178 2.469 -2.545 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -WCC HS4 n/a S4 START -WCC S4 HS4 FE1 . -WCC NI S4 . . -WCC FE3 S4 . . -WCC FE1 S4 S3 . -WCC S3 FE1 FE4 . -WCC HS3 S3 . . -WCC FE4 S3 S1 . -WCC S2 FE4 HS2 . -WCC HS2 S2 . . -WCC S1 FE4 HS1 . -WCC HS1 S1 . END -WCC NI S1 . ADD -WCC NI S3 . ADD -WCC FE1 S2 . ADD -WCC FE3 S1 . ADD -WCC FE3 S2 . ADD +WCC NI NI NI NI 0.00 2.656 54.826 83.921 +WCC FE1 FE1 FE FE 0.00 3.649 57.433 84.975 +WCC FE3 FE3 FE FE 0.00 3.724 57.170 82.420 +WCC FE4 FE4 FE FE 0.00 1.480 57.550 83.609 +WCC S1 S1 S S -2.00 1.883 55.899 82.106 +WCC S2 S2 S S -2.00 3.152 59.097 83.497 +WCC S3 S3 S S -2.00 1.782 56.244 85.427 +WCC S4 S4 S S -2.00 4.705 55.745 83.888 loop_ _chem_comp_bond.comp_id @@ -65,22 +38,29 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -WCC NI S1 single 2.300 0.020 2.300 0.020 -WCC NI S3 single 2.300 0.020 2.300 0.020 -WCC NI S4 single 2.300 0.020 2.300 0.020 -WCC FE1 S2 single 2.135 0.020 2.135 0.020 -WCC S3 FE1 single 2.135 0.020 2.135 0.020 -WCC FE1 S4 single 2.135 0.020 2.135 0.020 -WCC FE3 S1 single 2.135 0.020 2.135 0.020 -WCC FE3 S2 single 2.135 0.020 2.135 0.020 -WCC FE3 S4 single 2.135 0.020 2.135 0.020 -WCC S1 FE4 single 2.135 0.020 2.135 0.020 -WCC S2 FE4 single 2.135 0.020 2.135 0.020 -WCC FE4 S3 single 2.135 0.020 2.135 0.020 -WCC HS1 S1 single 1.338 0.010 1.171 0.208 -WCC HS2 S2 single 1.338 0.010 1.171 0.208 -WCC HS3 S3 single 1.338 0.010 1.171 0.208 -WCC S4 HS4 single 1.338 0.010 1.171 0.208 +WCC NI S1 SING 2.24 0.02 2.24 0.02 +WCC NI S3 SING 2.24 0.02 2.24 0.02 +WCC NI S4 SING 2.24 0.02 2.24 0.02 +WCC FE1 S2 SING 2.28 0.04 2.28 0.04 +WCC FE1 S3 SING 2.27 0.04 2.27 0.04 +WCC FE1 S4 SING 2.28 0.04 2.28 0.04 +WCC FE3 S1 SING 2.27 0.04 2.27 0.04 +WCC FE3 S2 SING 2.28 0.04 2.28 0.04 +WCC FE3 S4 SING 2.28 0.04 2.28 0.04 +WCC FE4 S1 SING 2.28 0.04 2.28 0.04 +WCC FE4 S2 SING 2.28 0.04 2.28 0.04 +WCC FE4 S3 SING 2.27 0.04 2.27 0.04 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WCC acedrg 311 'dictionary generator' +WCC 'acedrg_database' 12 'data source' +WCC rdkit 2019.09.1 'Chemoinformatics tool' +WCC metalCoord 0.1.63 'metal coordination analysis' +WCC servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -89,84 +69,15 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -WCC HS4 S4 NI 109.500 3.000 -WCC HS4 S4 FE3 109.500 3.000 -WCC HS4 S4 FE1 109.500 3.000 -WCC NI S4 FE3 109.500 3.000 -WCC NI S4 FE1 109.500 3.000 -WCC FE3 S4 FE1 109.500 3.000 -WCC S4 NI S1 120.000 3.000 -WCC S4 NI S3 120.000 3.000 -WCC S1 NI S3 120.000 3.000 -WCC S4 FE3 S1 144.000 3.000 -WCC S4 FE3 S2 90.000 3.000 -WCC S1 FE3 S2 90.000 3.000 -WCC S4 FE1 S3 120.000 3.000 -WCC S4 FE1 S2 90.000 3.000 -WCC S3 FE1 S2 90.000 3.000 -WCC FE1 S3 HS3 109.500 3.000 -WCC FE1 S3 FE4 109.500 3.000 -WCC FE1 S3 NI 109.500 3.000 -WCC HS3 S3 FE4 109.500 3.000 -WCC HS3 S3 NI 109.500 3.000 -WCC FE4 S3 NI 109.500 3.000 -WCC S3 FE4 S2 90.000 3.000 -WCC S3 FE4 S1 120.000 3.000 -WCC S2 FE4 S1 90.000 3.000 -WCC FE4 S2 HS2 109.500 3.000 -WCC FE4 S2 FE1 109.500 3.000 -WCC FE4 S2 FE3 109.500 3.000 -WCC FE1 S2 FE3 109.500 3.000 -WCC HS2 S2 FE1 109.500 3.000 -WCC HS2 S2 FE3 109.500 3.000 -WCC FE4 S1 HS1 109.500 3.000 -WCC FE4 S1 NI 109.500 3.000 -WCC FE4 S1 FE3 109.500 3.000 -WCC NI S1 FE3 109.500 3.000 -WCC HS1 S1 NI 109.500 3.000 -WCC HS1 S1 FE3 109.500 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -WCC var_1 FE3 S4 NI S1 0.000 20.000 1 -WCC var_2 FE3 S1 NI S4 0.000 20.000 1 -WCC var_3 FE4 S3 NI S1 0.000 20.000 1 -WCC var_4 NI S4 FE3 S2 0.000 20.000 1 -WCC var_5 NI S1 FE3 S2 0.000 20.000 1 -WCC var_6 FE1 S2 FE3 S4 0.000 20.000 1 -WCC var_7 NI S4 FE1 S2 0.000 20.000 1 -WCC var_8 FE3 S2 FE1 S4 0.000 20.000 1 -WCC var_9 FE4 S3 FE1 S2 0.000 20.000 1 -WCC var_10 FE1 S3 FE4 S2 0.000 20.000 1 -WCC var_11 FE1 S2 FE4 S3 0.000 20.000 1 -WCC var_12 NI S1 FE4 S3 0.000 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -WCC chir_01 S1 NI FE3 FE4 positiv . . . . . -WCC chir_02 S2 FE1 FE3 FE4 negativ . . . . . -WCC chir_03 S3 NI FE1 FE4 negativ . . . . . -WCC chir_04 S4 NI FE1 FE3 positiv . . . . . -WCC chir_05 NI . . S4 cross3 S1 S3 . . . -WCC chir_06 FE1 S2 . S4 cross3 S3 . . . . -WCC chir_07 FE3 S2 . S4 cross5 . . S1 . . -WCC chir_08 FE4 S2 . S3 cross3 S1 . . . . +WCC S4 FE1 S3 109.5 7.61 +WCC S4 FE1 S2 109.5 7.61 +WCC S3 FE1 S2 109.5 7.61 +WCC S4 FE3 S1 109.5 7.61 +WCC S4 FE3 S2 109.5 7.61 +WCC S1 FE3 S2 109.5 7.61 +WCC S1 FE4 S3 109.5 7.61 +WCC S1 FE4 S2 109.5 7.61 +WCC S3 FE4 S2 109.5 7.61 +WCC S4 NI S1 90.0 5.0 +WCC S4 NI S3 90.0 5.0 +WCC S1 NI S3 90.0 5.0 diff --git a/w/WCO.cif b/w/WCO.cif new file mode 100644 index 000000000..41575a6ba --- /dev/null +++ b/w/WCO.cif @@ -0,0 +1,463 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +WCO WCO "Co-substituted alpha-Keggin" NON-POLYMER 40 40 . + +data_comp_WCO +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +WCO W12 W12 W W 10.00 44.373 2.233 24.511 +WCO W13 W13 W W 11.00 44.905 3.881 22.070 +WCO W14 W14 W W 10.00 42.633 4.079 25.356 +WCO W15 W15 W W 11.00 43.152 5.706 22.940 +WCO W16 W16 W W 11.00 42.840 4.631 20.506 +WCO W19 W19 W W 10.00 41.841 1.531 25.114 +WCO W17 W17 W W 11.00 41.873 1.830 20.205 +WCO W18 W18 W W 11.00 41.393 0.338 22.422 +WCO CO1 CO1 CO CO 9.00 44.128 0.820 21.674 +WCO W20 W20 W W 11.00 40.393 4.992 23.677 +WCO W21 W21 W W 11.00 40.048 3.931 21.243 +WCO W22 W22 W W 11.00 39.573 2.456 23.432 +WCO O40 O40 O O -1 45.832 1.776 25.342 +WCO O41 O41 O O -2 45.408 3.331 23.644 +WCO O42 O42 O O -1 46.601 4.165 21.806 +WCO O43 O43 O O -2 44.206 3.456 25.727 +WCO O44 O44 O O -2 44.855 5.490 22.715 +WCO O45 O45 O O -2 44.576 4.559 20.505 +WCO O46 O46 O O -2 43.482 1.164 25.550 +WCO O47 O47 O O -2 41.950 2.793 26.300 +WCO O48 O48 O O -1 42.747 5.029 26.810 +WCO O49 O49 O O -2 43.481 5.402 24.617 +WCO O50 O50 O O -1 43.495 7.366 23.335 +WCO O51 O51 O O -2 43.040 6.175 21.273 +WCO O52 O52 O O -1 42.926 5.426 18.960 +WCO O53 O53 O O -2 42.819 3.154 19.590 +WCO O54 O54 O O -1 41.452 1.477 18.554 +WCO O55 O55 O O -2 41.118 0.346 20.705 +WCO O56 O56 O O -1 40.591 -1.202 22.535 +WCO O57 O57 O O -2 41.844 0.128 24.089 +WCO O58 O58 O O -1 41.316 0.442 26.366 +WCO O59 O59 O O 0 42.717 2.749 24.209 +WCO O60 O60 O OP -1 43.164 4.134 22.154 +WCO O61 O61 O OP -1 42.319 1.745 21.907 +WCO O62 O62 O OP -1 40.791 3.537 22.782 +WCO O63 O63 O O -2 41.041 4.761 25.268 +WCO O64 O64 O O -2 41.501 6.205 23.123 +WCO O65 O65 O O -2 41.144 5.004 20.426 +WCO O66 O66 O O -2 40.301 2.566 20.204 +WCO O67 O67 O O -2 39.776 0.934 22.627 +WCO O68 O68 O O -2 40.155 1.936 24.983 +WCO O69 O69 O O -2 39.094 3.953 24.169 +WCO O70 O70 O O -1 39.528 6.325 24.388 +WCO O71 O71 O O -2 39.524 5.278 22.203 +WCO O72 O72 O O -1 38.905 4.431 20.030 +WCO O73 O73 O O -2 38.776 3.021 21.996 +WCO O74 O74 O O -1 38.053 1.787 23.953 +WCO O75 O75 O O -2 44.736 0.797 23.607 +WCO O76 O76 O O -2 45.262 2.430 21.187 +WCO O77 O77 O O -2 43.308 0.909 19.843 +WCO O78 O78 O O -2 42.813 -0.630 22.129 +WCO P2 P2 P P 0 42.254 3.038 22.759 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +WCO O40 O +WCO O41 O +WCO O42 O +WCO O43 O +WCO O44 O +WCO O45 O +WCO O46 O +WCO O47 O +WCO O48 O +WCO O49 O +WCO O50 O +WCO O51 O +WCO O52 O +WCO O53 O +WCO O54 O +WCO O55 O +WCO O56 O +WCO O57 O +WCO O58 O +WCO O59 O(PO3) +WCO O60 O(PO3) +WCO O61 O(PO3) +WCO O62 O(PO3) +WCO O63 O +WCO O64 O +WCO O65 O +WCO O66 O +WCO O67 O +WCO O68 O +WCO O69 O +WCO O70 O +WCO O71 O +WCO O72 O +WCO O73 O +WCO O74 O +WCO O75 O +WCO O76 O +WCO O77 O +WCO O78 O +WCO P2 P(O)4 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +WCO O40 W12 SINGLE n 1.74 0.03 1.74 0.03 +WCO O41 W12 SINGLE n 1.74 0.03 1.74 0.03 +WCO O41 W13 SINGLE n 1.74 0.03 1.74 0.03 +WCO O42 W13 SINGLE n 1.74 0.03 1.74 0.03 +WCO O43 W12 SINGLE n 1.74 0.03 1.74 0.03 +WCO O43 W14 SINGLE n 1.74 0.03 1.74 0.03 +WCO O44 W13 SINGLE n 1.74 0.03 1.74 0.03 +WCO O44 W15 SINGLE n 1.74 0.03 1.74 0.03 +WCO O45 W13 SINGLE n 1.74 0.03 1.74 0.03 +WCO O45 W16 SINGLE n 1.74 0.03 1.74 0.03 +WCO O46 W12 SINGLE n 1.74 0.03 1.74 0.03 +WCO O46 W19 SINGLE n 1.74 0.03 1.74 0.03 +WCO O47 W14 SINGLE n 1.74 0.03 1.74 0.03 +WCO O47 W19 SINGLE n 1.74 0.03 1.74 0.03 +WCO O48 W14 SINGLE n 1.74 0.03 1.74 0.03 +WCO O49 W14 SINGLE n 1.74 0.03 1.74 0.03 +WCO O49 W15 SINGLE n 1.74 0.03 1.74 0.03 +WCO O50 W15 SINGLE n 1.74 0.03 1.74 0.03 +WCO O51 W15 SINGLE n 1.74 0.03 1.74 0.03 +WCO O51 W16 SINGLE n 1.74 0.03 1.74 0.03 +WCO O52 W16 SINGLE n 1.74 0.03 1.74 0.03 +WCO O53 W16 SINGLE n 1.74 0.03 1.74 0.03 +WCO O53 W17 SINGLE n 1.74 0.03 1.74 0.03 +WCO O54 W17 SINGLE n 1.74 0.03 1.74 0.03 +WCO O55 W17 SINGLE n 1.74 0.03 1.74 0.03 +WCO O55 W18 SINGLE n 1.74 0.03 1.74 0.03 +WCO O56 W18 SINGLE n 1.74 0.03 1.74 0.03 +WCO O57 W18 SINGLE n 1.74 0.03 1.74 0.03 +WCO O57 W19 SINGLE n 1.74 0.03 1.74 0.03 +WCO O58 W19 SINGLE n 1.74 0.03 1.74 0.03 +WCO O59 W12 SINGLE n 1.74 0.03 1.74 0.03 +WCO O59 W14 SINGLE n 1.74 0.03 1.74 0.03 +WCO O59 W19 SINGLE n 1.74 0.03 1.74 0.03 +WCO O60 W13 SINGLE n 1.74 0.03 1.74 0.03 +WCO O60 W15 SINGLE n 1.74 0.03 1.74 0.03 +WCO O60 W16 SINGLE n 1.74 0.03 1.74 0.03 +WCO O61 W17 SINGLE n 1.74 0.03 1.74 0.03 +WCO O61 W18 SINGLE n 1.74 0.03 1.74 0.03 +WCO O61 CO1 SINGLE n 2.09 0.07 2.09 0.07 +WCO O62 W20 SINGLE n 1.74 0.03 1.74 0.03 +WCO O62 W21 SINGLE n 1.74 0.03 1.74 0.03 +WCO O62 W22 SINGLE n 1.74 0.03 1.74 0.03 +WCO O63 W14 SINGLE n 1.74 0.03 1.74 0.03 +WCO O63 W20 SINGLE n 1.74 0.03 1.74 0.03 +WCO O64 W15 SINGLE n 1.74 0.03 1.74 0.03 +WCO O64 W20 SINGLE n 1.74 0.03 1.74 0.03 +WCO O65 W16 SINGLE n 1.74 0.03 1.74 0.03 +WCO O65 W21 SINGLE n 1.74 0.03 1.74 0.03 +WCO O66 W17 SINGLE n 1.74 0.03 1.74 0.03 +WCO O66 W21 SINGLE n 1.74 0.03 1.74 0.03 +WCO O67 W18 SINGLE n 1.74 0.03 1.74 0.03 +WCO O67 W22 SINGLE n 1.74 0.03 1.74 0.03 +WCO O68 W19 SINGLE n 1.74 0.03 1.74 0.03 +WCO O68 W22 SINGLE n 1.74 0.03 1.74 0.03 +WCO O69 W20 SINGLE n 1.74 0.03 1.74 0.03 +WCO O69 W22 SINGLE n 1.74 0.03 1.74 0.03 +WCO O70 W20 SINGLE n 1.74 0.03 1.74 0.03 +WCO O71 W20 SINGLE n 1.74 0.03 1.74 0.03 +WCO O71 W21 SINGLE n 1.74 0.03 1.74 0.03 +WCO O72 W21 SINGLE n 1.74 0.03 1.74 0.03 +WCO O73 W21 SINGLE n 1.74 0.03 1.74 0.03 +WCO O73 W22 SINGLE n 1.74 0.03 1.74 0.03 +WCO O74 W22 SINGLE n 1.74 0.03 1.74 0.03 +WCO O75 W12 SINGLE n 1.74 0.03 1.74 0.03 +WCO O75 CO1 SINGLE n 2.09 0.07 2.09 0.07 +WCO O76 W13 SINGLE n 1.74 0.03 1.74 0.03 +WCO O76 CO1 SINGLE n 2.09 0.07 2.09 0.07 +WCO O77 W17 SINGLE n 1.74 0.03 1.74 0.03 +WCO O77 CO1 SINGLE n 2.09 0.07 2.09 0.07 +WCO O78 W18 SINGLE n 1.74 0.03 1.74 0.03 +WCO O78 CO1 SINGLE n 2.09 0.07 2.09 0.07 +WCO O59 P2 DOUBLE n 1.538 0.0200 1.538 0.0200 +WCO O60 P2 SINGLE n 1.538 0.0200 1.538 0.0200 +WCO O61 P2 SINGLE n 1.538 0.0200 1.538 0.0200 +WCO O62 P2 SINGLE n 1.538 0.0200 1.538 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +WCO W12 O41 W13 109.47 5.0 +WCO W12 O43 W14 109.47 5.0 +WCO W12 O46 W19 109.47 5.0 +WCO W12 O59 P2 109.47 5.0 +WCO W12 O59 W14 109.47 5.0 +WCO W12 O59 W19 109.47 5.0 +WCO W12 O75 CO1 109.47 5.0 +WCO W13 O44 W15 109.47 5.0 +WCO W13 O45 W16 109.47 5.0 +WCO W13 O60 P2 109.47 5.0 +WCO W13 O60 W15 109.47 5.0 +WCO W13 O60 W16 109.47 5.0 +WCO W13 O76 CO1 109.47 5.0 +WCO W14 O47 W19 109.47 5.0 +WCO W14 O49 W15 109.47 5.0 +WCO W14 O59 P2 109.47 5.0 +WCO W14 O59 W19 109.47 5.0 +WCO W14 O63 W20 109.47 5.0 +WCO W15 O51 W16 109.47 5.0 +WCO W15 O60 P2 109.47 5.0 +WCO W15 O60 W16 109.47 5.0 +WCO W15 O64 W20 109.47 5.0 +WCO W16 O53 W17 109.47 5.0 +WCO W16 O60 P2 109.47 5.0 +WCO W16 O65 W21 109.47 5.0 +WCO W19 O57 W18 109.47 5.0 +WCO W19 O59 P2 109.47 5.0 +WCO W19 O68 W22 109.47 5.0 +WCO W17 O55 W18 109.47 5.0 +WCO W17 O61 P2 109.47 5.0 +WCO W17 O61 W18 109.47 5.0 +WCO W17 O61 CO1 109.47 5.0 +WCO W17 O66 W21 109.47 5.0 +WCO W17 O77 CO1 109.47 5.0 +WCO W18 O61 P2 109.47 5.0 +WCO W18 O61 CO1 109.47 5.0 +WCO W18 O67 W22 109.47 5.0 +WCO W18 O78 CO1 109.47 5.0 +WCO CO1 O61 P2 109.47 5.0 +WCO W20 O62 P2 109.47 5.0 +WCO W20 O62 W21 109.47 5.0 +WCO W20 O62 W22 109.47 5.0 +WCO W20 O69 W22 109.47 5.0 +WCO W20 O71 W21 109.47 5.0 +WCO W21 O62 P2 109.47 5.0 +WCO W21 O62 W22 109.47 5.0 +WCO W21 O73 W22 109.47 5.0 +WCO W22 O62 P2 109.47 5.0 +WCO O59 P2 O60 109.433 3.00 +WCO O59 P2 O61 109.433 3.00 +WCO O59 P2 O62 109.433 3.00 +WCO O60 P2 O61 109.433 3.00 +WCO O60 P2 O62 109.433 3.00 +WCO O61 P2 O62 109.433 3.00 +WCO O75 CO1 O76 90.02 5.69 +WCO O75 CO1 O61 90.02 5.69 +WCO O75 CO1 O78 90.02 5.69 +WCO O75 CO1 O77 180.0 8.01 +WCO O76 CO1 O61 90.02 5.69 +WCO O76 CO1 O78 180.0 8.01 +WCO O76 CO1 O77 90.02 5.69 +WCO O61 CO1 O78 90.02 5.69 +WCO O61 CO1 O77 90.02 5.69 +WCO O78 CO1 O77 90.02 5.69 +WCO O43 W12 O40 89.68 7.0 +WCO O43 W12 O46 89.68 7.0 +WCO O43 W12 O41 89.68 7.0 +WCO O43 W12 O75 168.94 8.32 +WCO O43 W12 O59 89.68 7.0 +WCO O40 W12 O46 89.68 7.0 +WCO O40 W12 O41 89.68 7.0 +WCO O40 W12 O75 89.68 7.0 +WCO O40 W12 O59 168.94 8.32 +WCO O46 W12 O41 168.32 7.43 +WCO O46 W12 O75 89.68 7.0 +WCO O46 W12 O59 89.68 7.0 +WCO O41 W12 O75 89.68 7.0 +WCO O41 W12 O59 89.68 7.0 +WCO O75 W12 O59 89.68 7.0 +WCO O41 W13 O42 89.68 7.0 +WCO O41 W13 O44 89.68 7.0 +WCO O41 W13 O76 89.68 7.0 +WCO O41 W13 O60 89.68 7.0 +WCO O41 W13 O45 168.94 8.32 +WCO O42 W13 O44 89.68 7.0 +WCO O42 W13 O76 89.68 7.0 +WCO O42 W13 O60 168.94 8.32 +WCO O42 W13 O45 89.68 7.0 +WCO O44 W13 O76 168.32 7.43 +WCO O44 W13 O60 89.68 7.0 +WCO O44 W13 O45 89.68 7.0 +WCO O76 W13 O60 89.68 7.0 +WCO O76 W13 O45 89.68 7.0 +WCO O60 W13 O45 89.68 7.0 +WCO O43 W14 O47 89.68 7.0 +WCO O43 W14 O48 89.68 7.0 +WCO O43 W14 O49 89.68 7.0 +WCO O43 W14 O59 89.68 7.0 +WCO O43 W14 O63 168.94 8.32 +WCO O47 W14 O48 89.68 7.0 +WCO O47 W14 O49 168.94 8.32 +WCO O47 W14 O59 89.68 7.0 +WCO O47 W14 O63 89.68 7.0 +WCO O48 W14 O49 89.68 7.0 +WCO O48 W14 O59 168.32 7.43 +WCO O48 W14 O63 89.68 7.0 +WCO O49 W14 O59 89.68 7.0 +WCO O49 W14 O63 89.68 7.0 +WCO O59 W14 O63 89.68 7.0 +WCO O44 W15 O50 89.68 7.0 +WCO O44 W15 O49 89.68 7.0 +WCO O44 W15 O51 89.68 7.0 +WCO O44 W15 O60 89.68 7.0 +WCO O44 W15 O64 168.94 8.32 +WCO O50 W15 O49 89.68 7.0 +WCO O50 W15 O51 89.68 7.0 +WCO O50 W15 O60 168.94 8.32 +WCO O50 W15 O64 89.68 7.0 +WCO O49 W15 O51 168.32 7.43 +WCO O49 W15 O60 89.68 7.0 +WCO O49 W15 O64 89.68 7.0 +WCO O51 W15 O60 89.68 7.0 +WCO O51 W15 O64 89.68 7.0 +WCO O60 W15 O64 89.68 7.0 +WCO O51 W16 O60 89.68 7.0 +WCO O51 W16 O45 89.68 7.0 +WCO O51 W16 O52 89.68 7.0 +WCO O51 W16 O53 168.94 8.32 +WCO O51 W16 O65 89.68 7.0 +WCO O60 W16 O45 89.68 7.0 +WCO O60 W16 O52 168.94 8.32 +WCO O60 W16 O53 89.68 7.0 +WCO O60 W16 O65 89.68 7.0 +WCO O45 W16 O52 89.68 7.0 +WCO O45 W16 O53 89.68 7.0 +WCO O45 W16 O65 168.32 7.43 +WCO O52 W16 O53 89.68 7.0 +WCO O52 W16 O65 89.68 7.0 +WCO O53 W16 O65 89.68 7.0 +WCO O55 W17 O61 89.68 7.0 +WCO O55 W17 O53 168.94 8.32 +WCO O55 W17 O54 89.68 7.0 +WCO O55 W17 O66 89.68 7.0 +WCO O55 W17 O77 89.68 7.0 +WCO O61 W17 O53 89.68 7.0 +WCO O61 W17 O54 168.94 8.32 +WCO O61 W17 O66 89.68 7.0 +WCO O61 W17 O77 89.68 7.0 +WCO O53 W17 O54 89.68 7.0 +WCO O53 W17 O66 89.68 7.0 +WCO O53 W17 O77 89.68 7.0 +WCO O54 W17 O66 89.68 7.0 +WCO O54 W17 O77 89.68 7.0 +WCO O66 W17 O77 168.32 7.43 +WCO O55 W18 O56 89.68 7.0 +WCO O55 W18 O57 168.94 8.32 +WCO O55 W18 O61 89.68 7.0 +WCO O55 W18 O67 89.68 7.0 +WCO O55 W18 O78 89.68 7.0 +WCO O56 W18 O57 89.68 7.0 +WCO O56 W18 O61 168.94 8.32 +WCO O56 W18 O67 89.68 7.0 +WCO O56 W18 O78 89.68 7.0 +WCO O57 W18 O61 89.68 7.0 +WCO O57 W18 O67 89.68 7.0 +WCO O57 W18 O78 89.68 7.0 +WCO O61 W18 O67 89.68 7.0 +WCO O61 W18 O78 89.68 7.0 +WCO O67 W18 O78 168.32 7.43 +WCO O47 W19 O46 89.68 7.0 +WCO O47 W19 O58 89.68 7.0 +WCO O47 W19 O59 89.68 7.0 +WCO O47 W19 O57 168.94 8.32 +WCO O47 W19 O68 89.68 7.0 +WCO O46 W19 O58 89.68 7.0 +WCO O46 W19 O59 89.68 7.0 +WCO O46 W19 O57 89.68 7.0 +WCO O46 W19 O68 168.94 8.32 +WCO O58 W19 O59 168.32 7.43 +WCO O58 W19 O57 89.68 7.0 +WCO O58 W19 O68 89.68 7.0 +WCO O59 W19 O57 89.68 7.0 +WCO O59 W19 O68 89.68 7.0 +WCO O57 W19 O68 89.68 7.0 +WCO O62 W20 O63 89.68 7.0 +WCO O62 W20 O64 89.68 7.0 +WCO O62 W20 O71 89.68 7.0 +WCO O62 W20 O69 89.68 7.0 +WCO O62 W20 O70 168.94 8.32 +WCO O63 W20 O64 89.68 7.0 +WCO O63 W20 O71 168.94 8.32 +WCO O63 W20 O69 89.68 7.0 +WCO O63 W20 O70 89.68 7.0 +WCO O64 W20 O71 89.68 7.0 +WCO O64 W20 O69 168.32 7.43 +WCO O64 W20 O70 89.68 7.0 +WCO O71 W20 O69 89.68 7.0 +WCO O71 W20 O70 89.68 7.0 +WCO O69 W20 O70 89.68 7.0 +WCO O62 W21 O71 89.68 7.0 +WCO O62 W21 O73 89.68 7.0 +WCO O62 W21 O65 89.68 7.0 +WCO O62 W21 O66 89.68 7.0 +WCO O62 W21 O72 168.94 8.32 +WCO O71 W21 O73 89.68 7.0 +WCO O71 W21 O65 89.68 7.0 +WCO O71 W21 O66 168.94 8.32 +WCO O71 W21 O72 89.68 7.0 +WCO O73 W21 O65 168.32 7.43 +WCO O73 W21 O66 89.68 7.0 +WCO O73 W21 O72 89.68 7.0 +WCO O65 W21 O66 89.68 7.0 +WCO O65 W21 O72 89.68 7.0 +WCO O66 W21 O72 89.68 7.0 +WCO O62 W22 O67 89.68 7.0 +WCO O62 W22 O68 89.68 7.0 +WCO O62 W22 O69 89.68 7.0 +WCO O62 W22 O73 89.68 7.0 +WCO O62 W22 O74 168.94 8.32 +WCO O67 W22 O68 89.68 7.0 +WCO O67 W22 O69 168.94 8.32 +WCO O67 W22 O73 89.68 7.0 +WCO O67 W22 O74 89.68 7.0 +WCO O68 W22 O69 89.68 7.0 +WCO O68 W22 O73 168.32 7.43 +WCO O68 W22 O74 89.68 7.0 +WCO O69 W22 O73 89.68 7.0 +WCO O69 W22 O74 89.68 7.0 +WCO O73 W22 O74 89.68 7.0 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +WCO chir_1 P2 O60 O61 O62 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WCO acedrg 311 'dictionary generator' +WCO 'acedrg_database' 12 'data source' +WCO rdkit 2019.09.1 'Chemoinformatics tool' +WCO servalcat 0.4.93 'optimization tool' +WCO metalCoord 0.1.63 'metal coordination analysis' diff --git a/w/WNI.cif b/w/WNI.cif new file mode 100644 index 000000000..41be768a6 --- /dev/null +++ b/w/WNI.cif @@ -0,0 +1,463 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +WNI WNI "Ni-substituted alpha-Keggin" NON-POLYMER 40 40 . + +data_comp_WNI +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +WNI W12 W12 W W 10.00 65.438 61.267 32.934 +WNI W13 W13 W W 11.00 63.990 60.966 35.535 +WNI W14 W14 W W 10.00 67.516 62.334 34.235 +WNI W15 W15 W W 11.00 66.088 62.030 36.809 +WNI W16 W16 W W 11.00 65.168 59.626 37.557 +WNI W19 W19 W W 10.00 67.899 60.205 32.652 +WNI W17 W17 W W 11.00 65.656 57.226 35.861 +WNI W18 W18 W W 11.00 66.969 57.505 33.500 +WNI NI1 NI1 NI NI 9.00 64.247 58.395 33.654 +WNI W20 W20 W W 11.00 68.811 60.955 36.492 +WNI W21 W21 W W 11.00 67.920 58.550 37.259 +WNI W22 W22 W W 11.00 69.218 58.823 34.928 +WNI O40 O40 O O -1 64.484 62.078 31.727 +WNI O41 O41 O O -2 64.214 61.826 34.038 +WNI O42 O42 O O -1 62.388 61.642 35.494 +WNI O43 O43 O O -2 66.240 62.787 33.156 +WNI O44 O44 O O -2 64.457 62.412 36.368 +WNI O45 O45 O O -2 63.623 60.261 37.079 +WNI O46 O46 O O -2 66.612 60.894 31.710 +WNI O47 O47 O O -2 68.446 61.839 32.856 +WNI O48 O48 O O -1 68.156 63.941 34.038 +WNI O49 O49 O O -2 66.535 63.049 35.476 +WNI O50 O50 O O -1 66.100 63.501 37.738 +WNI O51 O51 O O -2 65.466 61.208 38.205 +WNI O52 O52 O O -1 64.453 59.176 39.078 +WNI O53 O53 O O -2 64.651 58.059 37.010 +WNI O54 O54 O O -1 65.256 55.759 36.706 +WNI O55 O55 O O -2 66.432 56.288 34.620 +WNI O56 O56 O O -1 67.612 56.259 32.470 +WNI O57 O57 O O -2 67.319 58.625 32.217 +WNI O58 O58 O O -1 68.846 60.103 31.196 +WNI O59 O59 O O 0 66.811 60.757 33.910 +WNI O60 O60 O OP -1 65.591 60.501 36.099 +WNI O61 O61 O OP -1 66.027 58.454 34.650 +WNI O62 O62 O OP -1 67.931 59.584 35.843 +WNI O63 O63 O O -2 68.943 62.093 35.191 +WNI O64 O64 O O -2 67.676 61.822 37.475 +WNI O65 O65 O O -2 66.666 59.151 38.300 +WNI O66 O66 O O -2 67.110 57.087 36.798 +WNI O67 O67 O O -2 68.545 57.390 34.220 +WNI O68 O68 O O -2 69.367 59.721 33.449 +WNI O69 O69 O O -2 70.101 60.086 35.725 +WNI O70 O70 O O -1 70.010 61.943 37.275 +WNI O71 O71 O O -2 68.932 59.843 37.818 +WNI O72 O72 O O -1 68.421 57.637 38.653 +WNI O73 O73 O O -2 69.316 57.945 36.422 +WNI O74 O74 O O -1 70.747 58.126 34.475 +WNI O75 O75 O O -2 64.594 59.882 32.318 +WNI O76 O76 O O -2 63.162 59.583 34.893 +WNI O77 O77 O O -2 64.142 56.939 35.043 +WNI O78 O78 O O -2 65.504 57.228 32.596 +WNI P2 P2 P P 0 66.582 59.821 35.123 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +WNI O40 O +WNI O41 O +WNI O42 O +WNI O43 O +WNI O44 O +WNI O45 O +WNI O46 O +WNI O47 O +WNI O48 O +WNI O49 O +WNI O50 O +WNI O51 O +WNI O52 O +WNI O53 O +WNI O54 O +WNI O55 O +WNI O56 O +WNI O57 O +WNI O58 O +WNI O59 O(PO3) +WNI O60 O(PO3) +WNI O61 O(PO3) +WNI O62 O(PO3) +WNI O63 O +WNI O64 O +WNI O65 O +WNI O66 O +WNI O67 O +WNI O68 O +WNI O69 O +WNI O70 O +WNI O71 O +WNI O72 O +WNI O73 O +WNI O74 O +WNI O75 O +WNI O76 O +WNI O77 O +WNI O78 O +WNI P2 P(O)4 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +WNI O40 W12 SINGLE n 1.74 0.03 1.74 0.03 +WNI O41 W12 SINGLE n 1.74 0.03 1.74 0.03 +WNI O41 W13 SINGLE n 1.74 0.03 1.74 0.03 +WNI O42 W13 SINGLE n 1.74 0.03 1.74 0.03 +WNI O43 W12 SINGLE n 1.74 0.03 1.74 0.03 +WNI O43 W14 SINGLE n 1.74 0.03 1.74 0.03 +WNI O44 W13 SINGLE n 1.74 0.03 1.74 0.03 +WNI O44 W15 SINGLE n 1.74 0.03 1.74 0.03 +WNI O45 W13 SINGLE n 1.74 0.03 1.74 0.03 +WNI O45 W16 SINGLE n 1.74 0.03 1.74 0.03 +WNI O46 W12 SINGLE n 1.74 0.03 1.74 0.03 +WNI O46 W19 SINGLE n 1.74 0.03 1.74 0.03 +WNI O47 W14 SINGLE n 1.74 0.03 1.74 0.03 +WNI O47 W19 SINGLE n 1.74 0.03 1.74 0.03 +WNI O48 W14 SINGLE n 1.74 0.03 1.74 0.03 +WNI O49 W14 SINGLE n 1.74 0.03 1.74 0.03 +WNI O49 W15 SINGLE n 1.74 0.03 1.74 0.03 +WNI O50 W15 SINGLE n 1.74 0.03 1.74 0.03 +WNI O51 W15 SINGLE n 1.74 0.03 1.74 0.03 +WNI O51 W16 SINGLE n 1.74 0.03 1.74 0.03 +WNI O52 W16 SINGLE n 1.74 0.03 1.74 0.03 +WNI O53 W16 SINGLE n 1.74 0.03 1.74 0.03 +WNI O53 W17 SINGLE n 1.74 0.03 1.74 0.03 +WNI O54 W17 SINGLE n 1.74 0.03 1.74 0.03 +WNI O55 W17 SINGLE n 1.74 0.03 1.74 0.03 +WNI O55 W18 SINGLE n 1.74 0.03 1.74 0.03 +WNI O56 W18 SINGLE n 1.74 0.03 1.74 0.03 +WNI O57 W18 SINGLE n 1.74 0.03 1.74 0.03 +WNI O57 W19 SINGLE n 1.74 0.03 1.74 0.03 +WNI O58 W19 SINGLE n 1.74 0.03 1.74 0.03 +WNI O59 W12 SINGLE n 1.74 0.03 1.74 0.03 +WNI O59 W14 SINGLE n 1.74 0.03 1.74 0.03 +WNI O59 W19 SINGLE n 1.74 0.03 1.74 0.03 +WNI O60 W13 SINGLE n 1.74 0.03 1.74 0.03 +WNI O60 W15 SINGLE n 1.74 0.03 1.74 0.03 +WNI O60 W16 SINGLE n 1.74 0.03 1.74 0.03 +WNI O61 W17 SINGLE n 1.74 0.03 1.74 0.03 +WNI O61 W18 SINGLE n 1.74 0.03 1.74 0.03 +WNI O61 NI1 SINGLE n 2.06 0.05 2.06 0.05 +WNI O62 W20 SINGLE n 1.74 0.03 1.74 0.03 +WNI O62 W21 SINGLE n 1.74 0.03 1.74 0.03 +WNI O62 W22 SINGLE n 1.74 0.03 1.74 0.03 +WNI O63 W14 SINGLE n 1.74 0.03 1.74 0.03 +WNI O63 W20 SINGLE n 1.74 0.03 1.74 0.03 +WNI O64 W15 SINGLE n 1.74 0.03 1.74 0.03 +WNI O64 W20 SINGLE n 1.74 0.03 1.74 0.03 +WNI O65 W16 SINGLE n 1.74 0.03 1.74 0.03 +WNI O65 W21 SINGLE n 1.74 0.03 1.74 0.03 +WNI O66 W17 SINGLE n 1.74 0.03 1.74 0.03 +WNI O66 W21 SINGLE n 1.74 0.03 1.74 0.03 +WNI O67 W18 SINGLE n 1.74 0.03 1.74 0.03 +WNI O67 W22 SINGLE n 1.74 0.03 1.74 0.03 +WNI O68 W19 SINGLE n 1.74 0.03 1.74 0.03 +WNI O68 W22 SINGLE n 1.74 0.03 1.74 0.03 +WNI O69 W20 SINGLE n 1.74 0.03 1.74 0.03 +WNI O69 W22 SINGLE n 1.74 0.03 1.74 0.03 +WNI O70 W20 SINGLE n 1.74 0.03 1.74 0.03 +WNI O71 W20 SINGLE n 1.74 0.03 1.74 0.03 +WNI O71 W21 SINGLE n 1.74 0.03 1.74 0.03 +WNI O72 W21 SINGLE n 1.74 0.03 1.74 0.03 +WNI O73 W21 SINGLE n 1.74 0.03 1.74 0.03 +WNI O73 W22 SINGLE n 1.74 0.03 1.74 0.03 +WNI O74 W22 SINGLE n 1.74 0.03 1.74 0.03 +WNI O75 W12 SINGLE n 1.74 0.03 1.74 0.03 +WNI O75 NI1 SINGLE n 2.06 0.05 2.06 0.05 +WNI O76 W13 SINGLE n 1.74 0.03 1.74 0.03 +WNI O76 NI1 SINGLE n 2.06 0.05 2.06 0.05 +WNI O77 W17 SINGLE n 1.74 0.03 1.74 0.03 +WNI O77 NI1 SINGLE n 2.06 0.05 2.06 0.05 +WNI O78 W18 SINGLE n 1.74 0.03 1.74 0.03 +WNI O78 NI1 SINGLE n 2.06 0.05 2.06 0.05 +WNI O59 P2 DOUBLE n 1.538 0.0200 1.538 0.0200 +WNI O60 P2 SINGLE n 1.538 0.0200 1.538 0.0200 +WNI O61 P2 SINGLE n 1.538 0.0200 1.538 0.0200 +WNI O62 P2 SINGLE n 1.538 0.0200 1.538 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +WNI W12 O41 W13 109.47 5.0 +WNI W12 O43 W14 109.47 5.0 +WNI W12 O46 W19 109.47 5.0 +WNI W12 O59 P2 109.47 5.0 +WNI W12 O59 W14 109.47 5.0 +WNI W12 O59 W19 109.47 5.0 +WNI W12 O75 NI1 109.47 5.0 +WNI W13 O44 W15 109.47 5.0 +WNI W13 O45 W16 109.47 5.0 +WNI W13 O60 P2 109.47 5.0 +WNI W13 O60 W15 109.47 5.0 +WNI W13 O60 W16 109.47 5.0 +WNI W13 O76 NI1 109.47 5.0 +WNI W14 O47 W19 109.47 5.0 +WNI W14 O49 W15 109.47 5.0 +WNI W14 O59 P2 109.47 5.0 +WNI W14 O59 W19 109.47 5.0 +WNI W14 O63 W20 109.47 5.0 +WNI W15 O51 W16 109.47 5.0 +WNI W15 O60 P2 109.47 5.0 +WNI W15 O60 W16 109.47 5.0 +WNI W15 O64 W20 109.47 5.0 +WNI W16 O53 W17 109.47 5.0 +WNI W16 O60 P2 109.47 5.0 +WNI W16 O65 W21 109.47 5.0 +WNI W19 O57 W18 109.47 5.0 +WNI W19 O59 P2 109.47 5.0 +WNI W19 O68 W22 109.47 5.0 +WNI W17 O55 W18 109.47 5.0 +WNI W17 O61 P2 109.47 5.0 +WNI W17 O61 W18 109.47 5.0 +WNI W17 O61 NI1 109.47 5.0 +WNI W17 O66 W21 109.47 5.0 +WNI W17 O77 NI1 109.47 5.0 +WNI W18 O61 P2 109.47 5.0 +WNI W18 O61 NI1 109.47 5.0 +WNI W18 O67 W22 109.47 5.0 +WNI W18 O78 NI1 109.47 5.0 +WNI NI1 O61 P2 109.47 5.0 +WNI W20 O62 P2 109.47 5.0 +WNI W20 O62 W21 109.47 5.0 +WNI W20 O62 W22 109.47 5.0 +WNI W20 O69 W22 109.47 5.0 +WNI W20 O71 W21 109.47 5.0 +WNI W21 O62 P2 109.47 5.0 +WNI W21 O62 W22 109.47 5.0 +WNI W21 O73 W22 109.47 5.0 +WNI W22 O62 P2 109.47 5.0 +WNI O59 P2 O60 109.433 3.00 +WNI O59 P2 O61 109.433 3.00 +WNI O59 P2 O62 109.433 3.00 +WNI O60 P2 O61 109.433 3.00 +WNI O60 P2 O62 109.433 3.00 +WNI O61 P2 O62 109.433 3.00 +WNI O75 NI1 O76 90.0 5.16 +WNI O75 NI1 O61 90.0 5.16 +WNI O75 NI1 O78 90.0 5.16 +WNI O75 NI1 O77 175.02 5.07 +WNI O76 NI1 O61 90.0 5.16 +WNI O76 NI1 O78 175.02 5.07 +WNI O76 NI1 O77 90.0 5.16 +WNI O61 NI1 O78 90.0 5.16 +WNI O61 NI1 O77 90.0 5.16 +WNI O78 NI1 O77 90.0 5.16 +WNI O40 W12 O43 89.68 7.0 +WNI O40 W12 O46 89.68 7.0 +WNI O40 W12 O41 89.68 7.0 +WNI O40 W12 O75 89.68 7.0 +WNI O40 W12 O59 168.94 8.32 +WNI O43 W12 O46 89.68 7.0 +WNI O43 W12 O41 89.68 7.0 +WNI O43 W12 O75 168.94 8.32 +WNI O43 W12 O59 89.68 7.0 +WNI O46 W12 O41 168.32 7.43 +WNI O46 W12 O75 89.68 7.0 +WNI O46 W12 O59 89.68 7.0 +WNI O41 W12 O75 89.68 7.0 +WNI O41 W12 O59 89.68 7.0 +WNI O75 W12 O59 89.68 7.0 +WNI O41 W13 O42 89.68 7.0 +WNI O41 W13 O44 89.68 7.0 +WNI O41 W13 O76 89.68 7.0 +WNI O41 W13 O60 89.68 7.0 +WNI O41 W13 O45 168.94 8.32 +WNI O42 W13 O44 89.68 7.0 +WNI O42 W13 O76 89.68 7.0 +WNI O42 W13 O60 168.94 8.32 +WNI O42 W13 O45 89.68 7.0 +WNI O44 W13 O76 168.32 7.43 +WNI O44 W13 O60 89.68 7.0 +WNI O44 W13 O45 89.68 7.0 +WNI O76 W13 O60 89.68 7.0 +WNI O76 W13 O45 89.68 7.0 +WNI O60 W13 O45 89.68 7.0 +WNI O43 W14 O47 89.68 7.0 +WNI O43 W14 O48 89.68 7.0 +WNI O43 W14 O49 89.68 7.0 +WNI O43 W14 O59 89.68 7.0 +WNI O43 W14 O63 168.94 8.32 +WNI O47 W14 O48 89.68 7.0 +WNI O47 W14 O49 168.94 8.32 +WNI O47 W14 O59 89.68 7.0 +WNI O47 W14 O63 89.68 7.0 +WNI O48 W14 O49 89.68 7.0 +WNI O48 W14 O59 168.32 7.43 +WNI O48 W14 O63 89.68 7.0 +WNI O49 W14 O59 89.68 7.0 +WNI O49 W14 O63 89.68 7.0 +WNI O59 W14 O63 89.68 7.0 +WNI O44 W15 O50 89.68 7.0 +WNI O44 W15 O49 89.68 7.0 +WNI O44 W15 O51 89.68 7.0 +WNI O44 W15 O60 89.68 7.0 +WNI O44 W15 O64 168.94 8.32 +WNI O50 W15 O49 89.68 7.0 +WNI O50 W15 O51 89.68 7.0 +WNI O50 W15 O60 168.94 8.32 +WNI O50 W15 O64 89.68 7.0 +WNI O49 W15 O51 168.32 7.43 +WNI O49 W15 O60 89.68 7.0 +WNI O49 W15 O64 89.68 7.0 +WNI O51 W15 O60 89.68 7.0 +WNI O51 W15 O64 89.68 7.0 +WNI O60 W15 O64 89.68 7.0 +WNI O51 W16 O60 89.68 7.0 +WNI O51 W16 O45 89.68 7.0 +WNI O51 W16 O52 89.68 7.0 +WNI O51 W16 O53 168.94 8.32 +WNI O51 W16 O65 89.68 7.0 +WNI O60 W16 O45 89.68 7.0 +WNI O60 W16 O52 168.94 8.32 +WNI O60 W16 O53 89.68 7.0 +WNI O60 W16 O65 89.68 7.0 +WNI O45 W16 O52 89.68 7.0 +WNI O45 W16 O53 89.68 7.0 +WNI O45 W16 O65 168.32 7.43 +WNI O52 W16 O53 89.68 7.0 +WNI O52 W16 O65 89.68 7.0 +WNI O53 W16 O65 89.68 7.0 +WNI O55 W17 O61 89.68 7.0 +WNI O55 W17 O53 168.94 8.32 +WNI O55 W17 O54 89.68 7.0 +WNI O55 W17 O66 89.68 7.0 +WNI O55 W17 O77 89.68 7.0 +WNI O61 W17 O53 89.68 7.0 +WNI O61 W17 O54 168.94 8.32 +WNI O61 W17 O66 89.68 7.0 +WNI O61 W17 O77 89.68 7.0 +WNI O53 W17 O54 89.68 7.0 +WNI O53 W17 O66 89.68 7.0 +WNI O53 W17 O77 89.68 7.0 +WNI O54 W17 O66 89.68 7.0 +WNI O54 W17 O77 89.68 7.0 +WNI O66 W17 O77 168.32 7.43 +WNI O55 W18 O56 89.68 7.0 +WNI O55 W18 O57 168.94 8.32 +WNI O55 W18 O61 89.68 7.0 +WNI O55 W18 O67 89.68 7.0 +WNI O55 W18 O78 89.68 7.0 +WNI O56 W18 O57 89.68 7.0 +WNI O56 W18 O61 168.94 8.32 +WNI O56 W18 O67 89.68 7.0 +WNI O56 W18 O78 89.68 7.0 +WNI O57 W18 O61 89.68 7.0 +WNI O57 W18 O67 89.68 7.0 +WNI O57 W18 O78 89.68 7.0 +WNI O61 W18 O67 89.68 7.0 +WNI O61 W18 O78 89.68 7.0 +WNI O67 W18 O78 168.32 7.43 +WNI O47 W19 O46 89.68 7.0 +WNI O47 W19 O58 89.68 7.0 +WNI O47 W19 O59 89.68 7.0 +WNI O47 W19 O57 168.94 8.32 +WNI O47 W19 O68 89.68 7.0 +WNI O46 W19 O58 89.68 7.0 +WNI O46 W19 O59 89.68 7.0 +WNI O46 W19 O57 89.68 7.0 +WNI O46 W19 O68 168.94 8.32 +WNI O58 W19 O59 168.32 7.43 +WNI O58 W19 O57 89.68 7.0 +WNI O58 W19 O68 89.68 7.0 +WNI O59 W19 O57 89.68 7.0 +WNI O59 W19 O68 89.68 7.0 +WNI O57 W19 O68 89.68 7.0 +WNI O62 W20 O63 89.68 7.0 +WNI O62 W20 O64 89.68 7.0 +WNI O62 W20 O71 89.68 7.0 +WNI O62 W20 O69 89.68 7.0 +WNI O62 W20 O70 168.94 8.32 +WNI O63 W20 O64 89.68 7.0 +WNI O63 W20 O71 168.94 8.32 +WNI O63 W20 O69 89.68 7.0 +WNI O63 W20 O70 89.68 7.0 +WNI O64 W20 O71 89.68 7.0 +WNI O64 W20 O69 168.32 7.43 +WNI O64 W20 O70 89.68 7.0 +WNI O71 W20 O69 89.68 7.0 +WNI O71 W20 O70 89.68 7.0 +WNI O69 W20 O70 89.68 7.0 +WNI O62 W21 O71 89.68 7.0 +WNI O62 W21 O73 89.68 7.0 +WNI O62 W21 O65 89.68 7.0 +WNI O62 W21 O66 89.68 7.0 +WNI O62 W21 O72 168.94 8.32 +WNI O71 W21 O73 89.68 7.0 +WNI O71 W21 O65 89.68 7.0 +WNI O71 W21 O66 168.94 8.32 +WNI O71 W21 O72 89.68 7.0 +WNI O73 W21 O65 168.32 7.43 +WNI O73 W21 O66 89.68 7.0 +WNI O73 W21 O72 89.68 7.0 +WNI O65 W21 O66 89.68 7.0 +WNI O65 W21 O72 89.68 7.0 +WNI O66 W21 O72 89.68 7.0 +WNI O62 W22 O67 89.68 7.0 +WNI O62 W22 O68 89.68 7.0 +WNI O62 W22 O69 89.68 7.0 +WNI O62 W22 O73 89.68 7.0 +WNI O62 W22 O74 168.94 8.32 +WNI O67 W22 O68 89.68 7.0 +WNI O67 W22 O69 168.94 8.32 +WNI O67 W22 O73 89.68 7.0 +WNI O67 W22 O74 89.68 7.0 +WNI O68 W22 O69 89.68 7.0 +WNI O68 W22 O73 168.32 7.43 +WNI O68 W22 O74 89.68 7.0 +WNI O69 W22 O73 89.68 7.0 +WNI O69 W22 O74 89.68 7.0 +WNI O73 W22 O74 89.68 7.0 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +WNI chir_1 P2 O60 O61 O62 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WNI acedrg 311 'dictionary generator' +WNI 'acedrg_database' 12 'data source' +WNI rdkit 2019.09.1 'Chemoinformatics tool' +WNI servalcat 0.4.93 'optimization tool' +WNI metalCoord 0.1.63 'metal coordination analysis' diff --git a/w/WO2.cif b/w/WO2.cif index 0972b3248..060c17d78 100644 --- a/w/WO2.cif +++ b/w/WO2.cif @@ -7,118 +7,101 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -WO2 WO2 'OCTADECATUNGSTENYL DIPHOSPHATE ' NON-POLYMER 100 82 . +WO2 WO2 "OCTADECATUNGSTENYL DIPHOSPHATE" NON-POLYMER 64 64 . data_comp_WO2 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -WO2 O54 O OH1 0.000 0.000 0.000 0.000 -WO2 HO54 H H 0.000 0.556 0.174 0.715 -WO2 W16 W W 0.000 -0.298 1.396 -1.070 -WO2 O10 O O2 0.000 0.748 2.842 -0.239 -WO2 O11 O O2 0.000 1.153 1.297 -2.183 -WO2 OP4 O O 0.000 -0.949 3.256 -2.455 -WO2 W17 W W 0.000 -2.903 3.536 -1.025 -WO2 O52 O O2 0.000 -3.298 4.907 -2.282 -WO2 O53 O O2 0.000 -1.721 4.818 -0.271 -WO2 O27 O OH1 0.000 -4.208 3.600 -0.126 -WO2 HO27 H H 0.000 -4.259 4.368 0.351 -WO2 O17 O O2 0.000 -1.778 1.945 -0.265 -WO2 W18 W W 0.000 -2.241 1.741 -3.824 -WO2 O13 O O2 0.000 -0.681 1.630 -4.843 -WO2 O18 O O2 0.000 -3.362 2.296 -2.543 -WO2 O19 O O2 0.000 -1.456 0.676 -2.388 -WO2 O26 O OH1 0.000 -3.363 0.531 -4.504 -WO2 HO26 H H 0.000 -3.345 0.460 -5.423 -WO2 O12 O O2 0.000 -2.674 3.220 -4.829 -WO2 P1 P P 0.000 -0.052 4.342 -2.955 -WO2 OP1 O O 0.000 0.502 5.124 -1.700 -WO2 W11 W W 0.000 1.901 4.191 -0.061 -WO2 O23 O OH1 0.000 2.806 3.653 1.324 -WO2 HO23 H H 0.000 3.404 2.979 1.144 -WO2 O8 O O2 0.000 2.812 3.465 -1.496 -WO2 W5 W W 0.000 -0.661 6.357 -0.123 -WO2 O16 O O2 0.000 0.705 5.209 0.875 -WO2 O22 O OH1 0.000 -1.516 7.072 1.201 -WO2 HO22 H H 0.000 -1.718 7.959 1.081 -WO2 O7 O O2 0.000 -1.689 6.960 -1.612 -WO2 OP2 O O 0.000 1.104 3.677 -3.727 -WO2 W7 W W 0.000 0.840 2.427 -5.798 -WO2 O25 O OH1 0.000 0.913 1.148 -7.051 -WO2 HO25 H H 0.000 1.514 1.306 -7.733 -WO2 O15 O O2 0.000 2.124 1.603 -4.763 -WO2 W3 W W 0.000 2.745 2.220 -3.054 -WO2 O24 O OH1 0.000 3.840 1.021 -2.722 -WO2 HO24 H H 0.000 4.683 1.217 -3.007 -WO2 OP3 O O 0.000 -0.912 5.306 -3.859 -WO2 W1 W W 0.000 -2.758 6.569 -3.146 -WO2 O21 O OH1 0.000 -4.192 7.487 -2.909 -WO2 HO21 H H 0.000 -4.145 8.342 -3.237 -WO2 W9 W W 0.000 -1.970 4.804 -5.905 -WO2 O9 O O2 0.000 -0.487 3.797 -6.196 -WO2 O14 O O2 0.000 -3.225 5.919 -4.855 -WO2 O20 O OH1 0.000 -2.959 4.511 -7.321 -WO2 HO20 H H 0.000 -2.585 3.935 -7.932 -WO2 O6 O O2 0.000 -1.143 6.354 -6.467 -WO2 W10 W W 0.000 0.218 7.574 -7.129 -WO2 O30 O O2 0.000 1.394 6.081 -7.300 -WO2 O37 O O2 0.000 -0.710 9.087 -6.255 -WO2 O43 O OH1 0.000 -0.344 7.855 -8.725 -WO2 HO43 H H 0.000 -1.116 7.408 -8.931 -WO2 OP7 O O 0.000 0.887 7.515 -4.792 -WO2 W2 W W 0.000 -0.525 9.347 -4.351 -WO2 O44 O OH1 0.000 -1.489 10.674 -4.252 -WO2 HO44 H H 0.000 -1.526 11.024 -3.413 -WO2 O5 O O2 0.000 -1.813 8.044 -4.053 -WO2 P2 P P 0.000 2.301 7.274 -4.291 -WO2 OP8 O O 0.000 3.235 8.456 -4.809 -WO2 W15 W W 0.000 3.684 8.862 -7.117 -WO2 O36 O O2 0.000 3.794 6.992 -7.275 -WO2 O41 O O2 0.000 3.287 10.551 -6.231 -WO2 O42 O O2 0.000 5.342 8.877 -6.200 -WO2 O49 O OH1 0.000 4.172 9.337 -8.642 -WO2 HO49 H H 0.000 3.818 8.826 -9.309 -WO2 O35 O O2 0.000 1.801 8.653 -7.314 -WO2 W14 W W 0.000 2.908 10.737 -4.418 -WO2 O32 O O2 0.000 2.591 10.180 -2.619 -WO2 O40 O O2 0.000 4.721 10.373 -4.009 -WO2 O50 O OH1 0.000 2.868 12.439 -4.234 -WO2 HO50 H H 0.000 2.087 12.755 -3.875 -WO2 O31 O O2 0.000 1.117 10.362 -4.721 -WO2 W13 W W 0.000 5.550 8.643 -4.295 -WO2 O34 O O2 0.000 5.588 6.752 -4.641 -WO2 O51 O OH1 0.000 7.103 9.012 -4.139 -WO2 HO51 H H 0.000 7.523 8.494 -3.526 -WO2 O33 O O2 0.000 5.053 8.143 -2.539 -WO2 OP6 O O 0.000 2.861 5.875 -4.745 -WO2 W8 W W 0.000 3.006 5.200 -7.097 -WO2 O38 O O2 0.000 4.626 4.714 -6.203 -WO2 O48 O OH1 0.000 3.567 4.717 -8.908 -WO2 HO48 H H 0.000 2.997 4.970 -9.609 -WO2 O1 O O2 0.000 2.141 3.693 -6.441 -WO2 W4 W W 0.000 4.937 4.985 -4.348 -WO2 O47 O OH1 0.000 6.453 4.213 -4.142 -WO2 HO47 H H 0.000 6.391 3.333 -3.897 -WO2 O2 O O2 0.000 3.921 3.473 -3.924 -WO2 OP5 O O 0.000 2.293 7.346 -2.746 -WO2 W12 W W 0.000 4.157 6.910 -1.321 -WO2 O29 O O2 0.000 4.595 5.444 -2.474 -WO2 O39 O O2 0.000 3.246 8.438 -0.590 -WO2 O46 O OH1 0.000 5.460 6.812 -0.181 -WO2 HO46 H H 0.000 6.052 6.130 -0.345 -WO2 O3 O O2 0.000 2.918 5.734 -0.485 -WO2 W6 W W 0.000 1.600 9.083 -1.361 -WO2 O4 O O2 0.000 0.639 7.633 -0.479 -WO2 O28 O O2 0.000 0.113 9.130 -2.569 -WO2 O45 O OH1 0.000 1.119 10.370 -0.285 -WO2 HO45 H H 0.000 0.567 10.104 0.400 +WO2 W1 W1 W W 11.00 53.578 90.711 164.696 +WO2 W2 W2 W W 11.00 54.817 93.640 165.042 +WO2 W3 W3 W W 11.00 55.168 89.410 170.030 +WO2 W4 W4 W W 11.00 56.406 92.338 170.376 +WO2 W5 W5 W W 10.00 51.721 91.228 166.975 +WO2 W6 W6 W W 10.00 52.960 94.157 167.320 +WO2 W7 W7 W W 11.00 56.867 88.937 167.945 +WO2 W8 W8 W W 11.00 58.106 91.865 168.291 +WO2 W9 W9 W W 11.00 56.037 89.616 165.160 +WO2 W10 W10 W W 11.00 57.276 92.545 165.505 +WO2 W11 W11 W W 10.00 52.480 90.606 169.524 +WO2 W12 W12 W W 10.00 53.719 93.535 169.869 +WO2 W13 W13 W W 11.00 56.203 95.255 169.549 +WO2 W14 W14 W W 11.00 55.444 95.877 167.000 +WO2 W15 W15 W W 11.00 57.903 94.781 167.463 +WO2 W16 W16 W W 11.00 53.026 87.744 168.663 +WO2 W17 W17 W W 11.00 52.266 88.366 166.114 +WO2 W18 W18 W W 11.00 54.726 87.271 166.578 +WO2 O1 O1 O O -2 58.052 90.116 168.499 +WO2 O2 O2 O O -2 56.216 90.628 170.753 +WO2 O3 O3 O O -2 52.488 92.288 170.050 +WO2 O4 O4 O O -2 51.667 92.960 167.295 +WO2 O5 O5 O O -2 54.244 92.242 164.135 +WO2 O6 O6 O O -2 56.901 91.059 164.636 +WO2 O7 O7 O O -2 52.121 91.431 165.301 +WO2 O8 O8 O O -2 53.713 90.127 170.644 +WO2 O9 O9 O O -2 57.277 89.135 166.272 +WO2 O10 O10 O O -2 51.973 88.941 169.374 +WO2 O11 O11 O O -2 54.326 87.893 169.818 +WO2 O12 O12 O O -2 55.422 87.981 165.144 +WO2 O13 O13 O O -2 56.148 87.386 167.582 +WO2 O14 O14 O O -2 54.908 89.943 163.877 +WO2 O15 O15 O O -2 56.619 88.541 169.622 +WO2 O16 O16 O O -2 51.077 91.009 168.577 +WO2 O17 O17 O O -2 51.773 87.423 167.494 +WO2 O18 O18 O O -2 53.263 87.008 165.666 +WO2 O19 O19 O O -2 53.929 86.463 167.901 +WO2 O20 O20 O O -1 57.095 88.919 163.968 +WO2 O21 O21 O O -1 52.782 90.839 163.155 +WO2 O22 O22 O O -1 50.104 91.585 166.440 +WO2 O23 O23 O O -1 51.436 90.494 170.911 +WO2 O24 O24 O O -1 55.311 88.769 171.642 +WO2 O25 O25 O O -1 58.292 87.939 167.984 +WO2 O26 O26 O O -1 55.379 85.760 166.014 +WO2 O27 O27 O O -1 50.942 87.736 165.178 +WO2 O28 O28 O O -2 53.236 94.067 165.611 +WO2 O29 O29 O O -2 54.828 92.763 170.955 +WO2 O30 O30 O O -2 58.392 91.771 166.583 +WO2 O31 O31 O O -2 55.370 95.265 165.367 +WO2 O32 O32 O O -2 53.744 95.718 167.362 +WO2 O33 O33 O O -2 54.558 95.051 170.095 +WO2 O34 O34 O O -2 56.910 94.003 170.538 +WO2 O35 O35 O O -2 58.007 94.091 165.864 +WO2 O36 O36 O O -2 58.733 93.496 168.303 +WO2 O37 O37 O O -2 56.361 93.378 164.283 +WO2 O38 O38 O O -2 58.073 91.977 170.027 +WO2 O39 O39 O O -2 52.531 94.445 168.982 +WO2 O40 O40 O O -2 55.652 96.592 168.576 +WO2 O41 O41 O O -2 57.142 96.177 166.748 +WO2 O42 O42 O O -2 57.808 95.632 168.982 +WO2 O43 O43 O O -1 58.611 92.502 164.390 +WO2 O44 O44 O O -1 54.298 94.422 163.577 +WO2 O45 O45 O O -1 51.620 95.168 166.863 +WO2 O46 O46 O O -1 52.952 94.077 171.334 +WO2 O47 O47 O O -1 56.827 92.352 172.064 +WO2 O48 O48 O O -1 59.808 91.522 168.407 +WO2 O49 O49 O O -1 59.480 95.452 167.157 +WO2 O50 O50 O O -1 55.042 97.428 166.321 +WO2 O51 O51 O O -1 56.413 96.306 170.920 +WO2 O52 O52 O O -2 52.785 89.155 164.647 +WO2 O53 O53 O O -2 51.159 89.608 166.641 +WO2 O54 O54 O O -1 52.312 86.613 169.777 +WO2 P1 P1 P P 0 54.209 89.852 167.361 +WO2 OP1 OP1 O O 0 53.129 90.799 167.914 +WO2 OP2 OP2 O OP -1 55.396 89.789 168.341 +WO2 OP3 OP3 O OP -1 54.696 90.362 165.992 +WO2 OP4 OP4 O OP -1 53.621 88.459 167.197 +WO2 P2 P2 P P 0 55.645 93.247 167.762 +WO2 OP5 OP5 O O 0 54.171 93.263 168.205 +WO2 OP6 OP6 O OP -1 56.438 92.254 168.632 +WO2 OP7 OP7 O OP -1 55.739 92.827 166.283 +WO2 OP8 OP8 O OP -1 56.235 94.638 167.925 loop_ _chem_comp_tree.comp_id @@ -126,285 +109,337 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -WO2 O54 n/a W16 START -WO2 HO54 O54 . . -WO2 W16 O54 OP4 . -WO2 O10 W16 . . -WO2 O11 W16 . . -WO2 OP4 W16 P1 . -WO2 W17 OP4 O17 . -WO2 O52 W17 . . -WO2 O53 W17 . . -WO2 O27 W17 HO27 . -WO2 HO27 O27 . . -WO2 O17 W17 . . -WO2 W18 OP4 O12 . -WO2 O13 W18 . . -WO2 O18 W18 . . -WO2 O19 W18 . . -WO2 O26 W18 HO26 . -WO2 HO26 O26 . . -WO2 O12 W18 . . -WO2 P1 OP4 OP3 . -WO2 OP1 P1 W5 . -WO2 W11 OP1 O8 . -WO2 O23 W11 HO23 . -WO2 HO23 O23 . . -WO2 O8 W11 . . -WO2 W5 OP1 O7 . -WO2 O16 W5 . . -WO2 O22 W5 HO22 . -WO2 HO22 O22 . . -WO2 O7 W5 . . -WO2 OP2 P1 W3 . -WO2 W7 OP2 O15 . -WO2 O25 W7 HO25 . -WO2 HO25 O25 . . -WO2 O15 W7 . . -WO2 W3 OP2 O24 . -WO2 O24 W3 HO24 . -WO2 HO24 O24 . . -WO2 OP3 P1 W9 . -WO2 W1 OP3 O21 . -WO2 O21 W1 HO21 . -WO2 HO21 O21 . . -WO2 W9 OP3 O6 . -WO2 O9 W9 . . -WO2 O14 W9 . . -WO2 O20 W9 HO20 . -WO2 HO20 O20 . . -WO2 O6 W9 W10 . -WO2 W10 O6 OP7 . -WO2 O30 W10 . . -WO2 O37 W10 . . -WO2 O43 W10 HO43 . -WO2 HO43 O43 . . -WO2 OP7 W10 P2 . -WO2 W2 OP7 O5 . -WO2 O44 W2 HO44 . -WO2 HO44 O44 . . -WO2 O5 W2 . . -WO2 P2 OP7 OP5 . -WO2 OP8 P2 W13 . -WO2 W15 OP8 O35 . -WO2 O36 W15 . . -WO2 O41 W15 . . -WO2 O42 W15 . . -WO2 O49 W15 HO49 . -WO2 HO49 O49 . . -WO2 O35 W15 . . -WO2 W14 OP8 O31 . -WO2 O32 W14 . . -WO2 O40 W14 . . -WO2 O50 W14 HO50 . -WO2 HO50 O50 . . -WO2 O31 W14 . . -WO2 W13 OP8 O33 . -WO2 O34 W13 . . -WO2 O51 W13 HO51 . -WO2 HO51 O51 . . -WO2 O33 W13 . . -WO2 OP6 P2 W4 . -WO2 W8 OP6 O1 . -WO2 O38 W8 . . -WO2 O48 W8 HO48 . -WO2 HO48 O48 . . -WO2 O1 W8 . . -WO2 W4 OP6 O2 . -WO2 O47 W4 HO47 . -WO2 HO47 O47 . . -WO2 O2 W4 . . -WO2 OP5 P2 W6 . -WO2 W12 OP5 O3 . -WO2 O29 W12 . . -WO2 O39 W12 . . -WO2 O46 W12 HO46 . -WO2 HO46 O46 . . -WO2 O3 W12 . . -WO2 W6 OP5 O45 . -WO2 O4 W6 . . -WO2 O28 W6 . . -WO2 O45 W6 HO45 . -WO2 HO45 O45 . END -WO2 W1 O5 . ADD -WO2 W1 O7 . ADD -WO2 W1 O14 . ADD -WO2 W1 O52 . ADD -WO2 W2 O28 . ADD -WO2 W2 O31 . ADD -WO2 W2 O37 . ADD -WO2 W3 O2 . ADD -WO2 W3 O8 . ADD -WO2 W3 O11 . ADD -WO2 W3 O15 . ADD -WO2 W4 O29 . ADD -WO2 W4 O34 . ADD -WO2 W4 O38 . ADD -WO2 W5 O4 . ADD -WO2 W5 O53 . ADD -WO2 W6 O32 . ADD -WO2 W6 O39 . ADD -WO2 W7 O1 . ADD -WO2 W7 O9 . ADD -WO2 W7 O13 . ADD -WO2 W8 O30 . ADD -WO2 W8 O36 . ADD -WO2 W9 O12 . ADD -WO2 W10 O35 . ADD -WO2 W11 O3 . ADD -WO2 W11 O10 . ADD -WO2 W11 O16 . ADD -WO2 W12 O33 . ADD -WO2 W13 O40 . ADD -WO2 W13 O42 . ADD -WO2 W14 O41 . ADD -WO2 W16 O17 . ADD -WO2 W16 O19 . ADD -WO2 W17 O18 . ADD +WO2 O54 n/a W16 START +WO2 HO54 O54 . . +WO2 W16 O54 OP4 . +WO2 O10 W16 . . +WO2 O11 W16 . . +WO2 OP4 W16 P1 . +WO2 W17 OP4 O17 . +WO2 O52 W17 . . +WO2 O53 W17 . . +WO2 O27 W17 HO27 . +WO2 HO27 O27 . . +WO2 O17 W17 . . +WO2 W18 OP4 O12 . +WO2 O13 W18 . . +WO2 O18 W18 . . +WO2 O19 W18 . . +WO2 O26 W18 HO26 . +WO2 HO26 O26 . . +WO2 O12 W18 . . +WO2 P1 OP4 OP3 . +WO2 OP1 P1 W5 . +WO2 W11 OP1 O8 . +WO2 O23 W11 HO23 . +WO2 HO23 O23 . . +WO2 O8 W11 . . +WO2 W5 OP1 O7 . +WO2 O16 W5 . . +WO2 O22 W5 HO22 . +WO2 HO22 O22 . . +WO2 O7 W5 . . +WO2 OP2 P1 W3 . +WO2 W7 OP2 O15 . +WO2 O25 W7 HO25 . +WO2 HO25 O25 . . +WO2 O15 W7 . . +WO2 W3 OP2 O24 . +WO2 O24 W3 HO24 . +WO2 HO24 O24 . . +WO2 OP3 P1 W9 . +WO2 W1 OP3 O21 . +WO2 O21 W1 HO21 . +WO2 HO21 O21 . . +WO2 W9 OP3 O6 . +WO2 O9 W9 . . +WO2 O14 W9 . . +WO2 O20 W9 HO20 . +WO2 HO20 O20 . . +WO2 O6 W9 W10 . +WO2 W10 O6 OP7 . +WO2 O30 W10 . . +WO2 O37 W10 . . +WO2 O43 W10 HO43 . +WO2 HO43 O43 . . +WO2 OP7 W10 P2 . +WO2 W2 OP7 O5 . +WO2 O44 W2 HO44 . +WO2 HO44 O44 . . +WO2 O5 W2 . . +WO2 P2 OP7 OP5 . +WO2 OP8 P2 W13 . +WO2 W15 OP8 O35 . +WO2 O36 W15 . . +WO2 O41 W15 . . +WO2 O42 W15 . . +WO2 O49 W15 HO49 . +WO2 HO49 O49 . . +WO2 O35 W15 . . +WO2 W14 OP8 O31 . +WO2 O32 W14 . . +WO2 O40 W14 . . +WO2 O50 W14 HO50 . +WO2 HO50 O50 . . +WO2 O31 W14 . . +WO2 W13 OP8 O33 . +WO2 O34 W13 . . +WO2 O51 W13 HO51 . +WO2 HO51 O51 . . +WO2 O33 W13 . . +WO2 OP6 P2 W4 . +WO2 W8 OP6 O1 . +WO2 O38 W8 . . +WO2 O48 W8 HO48 . +WO2 HO48 O48 . . +WO2 O1 W8 . . +WO2 W4 OP6 O2 . +WO2 O47 W4 HO47 . +WO2 HO47 O47 . . +WO2 O2 W4 . . +WO2 OP5 P2 W6 . +WO2 W12 OP5 O3 . +WO2 O29 W12 . . +WO2 O39 W12 . . +WO2 O46 W12 HO46 . +WO2 HO46 O46 . . +WO2 O3 W12 . . +WO2 W6 OP5 O45 . +WO2 O4 W6 . . +WO2 O28 W6 . . +WO2 O45 W6 HO45 . +WO2 HO45 O45 . END +WO2 W1 O5 . ADD +WO2 W1 O7 . ADD +WO2 W1 O14 . ADD +WO2 W1 O52 . ADD +WO2 W2 O28 . ADD +WO2 W2 O31 . ADD +WO2 W2 O37 . ADD +WO2 W3 O2 . ADD +WO2 W3 O8 . ADD +WO2 W3 O11 . ADD +WO2 W3 O15 . ADD +WO2 W4 O29 . ADD +WO2 W4 O34 . ADD +WO2 W4 O38 . ADD +WO2 W5 O4 . ADD +WO2 W5 O53 . ADD +WO2 W6 O32 . ADD +WO2 W6 O39 . ADD +WO2 W7 O1 . ADD +WO2 W7 O9 . ADD +WO2 W7 O13 . ADD +WO2 W8 O30 . ADD +WO2 W8 O36 . ADD +WO2 W9 O12 . ADD +WO2 W10 O35 . ADD +WO2 W11 O3 . ADD +WO2 W11 O10 . ADD +WO2 W11 O16 . ADD +WO2 W12 O33 . ADD +WO2 W13 O40 . ADD +WO2 W13 O42 . ADD +WO2 W14 O41 . ADD +WO2 W16 O17 . ADD +WO2 W16 O19 . ADD +WO2 W17 O18 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +WO2 O1 O +WO2 O2 O +WO2 O3 O +WO2 O4 O +WO2 O5 O +WO2 O6 O +WO2 O7 O +WO2 O8 O +WO2 O9 O +WO2 O10 O +WO2 O11 O +WO2 O12 O +WO2 O13 O +WO2 O14 O +WO2 O15 O +WO2 O16 O +WO2 O17 O +WO2 O18 O +WO2 O19 O +WO2 O20 O +WO2 O21 O +WO2 O22 O +WO2 O23 O +WO2 O24 O +WO2 O25 O +WO2 O26 O +WO2 O27 O +WO2 O28 O +WO2 O29 O +WO2 O30 O +WO2 O31 O +WO2 O32 O +WO2 O33 O +WO2 O34 O +WO2 O35 O +WO2 O36 O +WO2 O37 O +WO2 O38 O +WO2 O39 O +WO2 O40 O +WO2 O41 O +WO2 O42 O +WO2 O43 O +WO2 O44 O +WO2 O45 O +WO2 O46 O +WO2 O47 O +WO2 O48 O +WO2 O49 O +WO2 O50 O +WO2 O51 O +WO2 O52 O +WO2 O53 O +WO2 O54 O +WO2 P1 P(O)4 +WO2 OP1 O(PO3) +WO2 OP2 O(PO3) +WO2 OP3 O(PO3) +WO2 OP4 O(PO3) +WO2 P2 P(O)4 +WO2 OP5 O(PO3) +WO2 OP6 O(PO3) +WO2 OP7 O(PO3) +WO2 OP8 O(PO3) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -WO2 W1 O5 single 2.135 0.020 2.135 0.020 -WO2 W1 O7 single 2.135 0.020 2.135 0.020 -WO2 W1 O14 single 2.135 0.020 2.135 0.020 -WO2 O21 W1 single 2.234 0.020 2.234 0.020 -WO2 W1 O52 single 2.135 0.020 2.135 0.020 -WO2 W1 OP3 single 2.040 0.020 2.040 0.020 -WO2 O5 W2 single 2.135 0.020 2.135 0.020 -WO2 W2 O28 single 2.135 0.020 2.135 0.020 -WO2 W2 O31 single 2.135 0.020 2.135 0.020 -WO2 W2 O37 single 2.135 0.020 2.135 0.020 -WO2 O44 W2 single 2.234 0.020 2.234 0.020 -WO2 W2 OP7 single 2.040 0.020 2.040 0.020 -WO2 W3 O2 single 2.135 0.020 2.135 0.020 -WO2 W3 O8 single 2.135 0.020 2.135 0.020 -WO2 W3 O11 single 2.135 0.020 2.135 0.020 -WO2 W3 O15 single 2.135 0.020 2.135 0.020 -WO2 O24 W3 single 2.234 0.020 2.234 0.020 -WO2 W3 OP2 single 2.040 0.020 2.040 0.020 -WO2 O2 W4 single 2.135 0.020 2.135 0.020 -WO2 W4 O29 single 2.135 0.020 2.135 0.020 -WO2 W4 O34 single 2.135 0.020 2.135 0.020 -WO2 W4 O38 single 2.135 0.020 2.135 0.020 -WO2 O47 W4 single 2.234 0.020 2.234 0.020 -WO2 W4 OP6 single 2.040 0.020 2.040 0.020 -WO2 W5 O4 single 2.135 0.020 2.135 0.020 -WO2 O7 W5 single 2.135 0.020 2.135 0.020 -WO2 O16 W5 single 2.135 0.020 2.135 0.020 -WO2 O22 W5 single 2.234 0.020 2.234 0.020 -WO2 W5 O53 single 2.135 0.020 2.135 0.020 -WO2 W5 OP1 single 2.040 0.020 2.040 0.020 -WO2 O4 W6 single 2.135 0.020 2.135 0.020 -WO2 O28 W6 single 2.135 0.020 2.135 0.020 -WO2 W6 O32 single 2.135 0.020 2.135 0.020 -WO2 W6 O39 single 2.135 0.020 2.135 0.020 -WO2 O45 W6 single 2.234 0.020 2.234 0.020 -WO2 W6 OP5 single 2.040 0.020 2.040 0.020 -WO2 W7 O1 single 2.135 0.020 2.135 0.020 -WO2 W7 O9 single 2.135 0.020 2.135 0.020 -WO2 W7 O13 single 2.135 0.020 2.135 0.020 -WO2 O15 W7 single 2.135 0.020 2.135 0.020 -WO2 O25 W7 single 2.234 0.020 2.234 0.020 -WO2 W7 OP2 single 2.040 0.020 2.040 0.020 -WO2 O1 W8 single 2.135 0.020 2.135 0.020 -WO2 W8 O30 single 2.135 0.020 2.135 0.020 -WO2 W8 O36 single 2.135 0.020 2.135 0.020 -WO2 O38 W8 single 2.135 0.020 2.135 0.020 -WO2 O48 W8 single 2.234 0.020 2.234 0.020 -WO2 W8 OP6 single 2.040 0.020 2.040 0.020 -WO2 O6 W9 single 2.135 0.020 2.135 0.020 -WO2 O9 W9 single 2.135 0.020 2.135 0.020 -WO2 W9 O12 single 2.135 0.020 2.135 0.020 -WO2 O14 W9 single 2.135 0.020 2.135 0.020 -WO2 O20 W9 single 2.234 0.020 2.234 0.020 -WO2 W9 OP3 single 2.040 0.020 2.040 0.020 -WO2 W10 O6 single 2.135 0.020 2.135 0.020 -WO2 O30 W10 single 2.135 0.020 2.135 0.020 -WO2 W10 O35 single 2.135 0.020 2.135 0.020 -WO2 O37 W10 single 2.135 0.020 2.135 0.020 -WO2 O43 W10 single 2.234 0.020 2.234 0.020 -WO2 OP7 W10 single 2.040 0.020 2.040 0.020 -WO2 W11 O3 single 2.135 0.020 2.135 0.020 -WO2 O8 W11 single 2.135 0.020 2.135 0.020 -WO2 W11 O10 single 2.135 0.020 2.135 0.020 -WO2 W11 O16 single 2.135 0.020 2.135 0.020 -WO2 O23 W11 single 2.234 0.020 2.234 0.020 -WO2 W11 OP1 single 2.040 0.020 2.040 0.020 -WO2 O3 W12 single 2.135 0.020 2.135 0.020 -WO2 O29 W12 single 2.135 0.020 2.135 0.020 -WO2 W12 O33 single 2.135 0.020 2.135 0.020 -WO2 O39 W12 single 2.135 0.020 2.135 0.020 -WO2 O46 W12 single 2.234 0.020 2.234 0.020 -WO2 W12 OP5 single 2.040 0.020 2.040 0.020 -WO2 O33 W13 single 2.135 0.020 2.135 0.020 -WO2 O34 W13 single 2.135 0.020 2.135 0.020 -WO2 W13 O40 single 2.135 0.020 2.135 0.020 -WO2 W13 O42 single 2.135 0.020 2.135 0.020 -WO2 O51 W13 single 2.234 0.020 2.234 0.020 -WO2 W13 OP8 single 2.040 0.020 2.040 0.020 -WO2 O31 W14 single 2.135 0.020 2.135 0.020 -WO2 O32 W14 single 2.135 0.020 2.135 0.020 -WO2 O40 W14 single 2.135 0.020 2.135 0.020 -WO2 W14 O41 single 2.135 0.020 2.135 0.020 -WO2 O50 W14 single 2.234 0.020 2.234 0.020 -WO2 W14 OP8 single 2.040 0.020 2.040 0.020 -WO2 O35 W15 single 2.135 0.020 2.135 0.020 -WO2 O36 W15 single 2.135 0.020 2.135 0.020 -WO2 O41 W15 single 2.135 0.020 2.135 0.020 -WO2 O42 W15 single 2.135 0.020 2.135 0.020 -WO2 O49 W15 single 2.234 0.020 2.234 0.020 -WO2 W15 OP8 single 2.040 0.020 2.040 0.020 -WO2 O10 W16 single 2.135 0.020 2.135 0.020 -WO2 O11 W16 single 2.135 0.020 2.135 0.020 -WO2 W16 O17 single 2.135 0.020 2.135 0.020 -WO2 W16 O19 single 2.135 0.020 2.135 0.020 -WO2 W16 O54 single 2.234 0.020 2.234 0.020 -WO2 OP4 W16 single 2.040 0.020 2.040 0.020 -WO2 O17 W17 single 2.135 0.020 2.135 0.020 -WO2 W17 O18 single 2.135 0.020 2.135 0.020 -WO2 O27 W17 single 2.234 0.020 2.234 0.020 -WO2 O52 W17 single 2.135 0.020 2.135 0.020 -WO2 O53 W17 single 2.135 0.020 2.135 0.020 -WO2 W17 OP4 single 2.040 0.020 2.040 0.020 -WO2 O12 W18 single 2.135 0.020 2.135 0.020 -WO2 O13 W18 single 2.135 0.020 2.135 0.020 -WO2 O18 W18 single 2.135 0.020 2.135 0.020 -WO2 O19 W18 single 2.135 0.020 2.135 0.020 -WO2 O26 W18 single 2.234 0.020 2.234 0.020 -WO2 W18 OP4 single 2.040 0.020 2.040 0.020 -WO2 OP1 P1 single 1.610 0.020 1.610 0.020 -WO2 OP2 P1 single 1.610 0.020 1.610 0.020 -WO2 OP3 P1 single 1.610 0.020 1.610 0.020 -WO2 P1 OP4 single 1.610 0.020 1.610 0.020 -WO2 OP5 P2 single 1.610 0.020 1.610 0.020 -WO2 OP6 P2 single 1.610 0.020 1.610 0.020 -WO2 P2 OP7 single 1.610 0.020 1.610 0.020 -WO2 OP8 P2 single 1.610 0.020 1.610 0.020 -WO2 HO20 O20 single 0.970 0.012 0.967 0.020 -WO2 HO21 O21 single 0.970 0.012 0.967 0.020 -WO2 HO22 O22 single 0.970 0.012 0.967 0.020 -WO2 HO23 O23 single 0.970 0.012 0.967 0.020 -WO2 HO24 O24 single 0.970 0.012 0.967 0.020 -WO2 HO25 O25 single 0.970 0.012 0.967 0.020 -WO2 HO26 O26 single 0.970 0.012 0.967 0.020 -WO2 HO27 O27 single 0.970 0.012 0.967 0.020 -WO2 HO43 O43 single 0.970 0.012 0.967 0.020 -WO2 HO44 O44 single 0.970 0.012 0.967 0.020 -WO2 HO45 O45 single 0.970 0.012 0.967 0.020 -WO2 HO46 O46 single 0.970 0.012 0.967 0.020 -WO2 HO47 O47 single 0.970 0.012 0.967 0.020 -WO2 HO48 O48 single 0.970 0.012 0.967 0.020 -WO2 HO49 O49 single 0.970 0.012 0.967 0.020 -WO2 HO50 O50 single 0.970 0.012 0.967 0.020 -WO2 HO51 O51 single 0.970 0.012 0.967 0.020 -WO2 HO54 O54 single 0.970 0.012 0.967 0.020 +WO2 W1 O5 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W1 O7 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W1 O14 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W1 O21 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W1 O52 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W1 OP3 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W2 O5 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W2 O28 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W2 O31 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W2 O37 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W2 O44 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W2 OP7 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W3 O2 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W3 O8 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W3 O11 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W3 O15 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W3 O24 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W3 OP2 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W4 O2 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W4 O29 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W4 O34 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W4 O38 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W4 O47 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W4 OP6 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W5 O4 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W5 O7 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W5 O16 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W5 O22 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W5 O53 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W5 OP1 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W6 O4 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W6 O28 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W6 O32 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W6 O39 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W6 O45 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W6 OP5 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W7 O1 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W7 O9 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W7 O13 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W7 O15 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W7 O25 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W7 OP2 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W8 O1 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W8 O30 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W8 O36 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W8 O38 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W8 O48 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W8 OP6 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W9 O6 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W9 O9 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W9 O12 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W9 O14 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W9 O20 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W9 OP3 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W10 O6 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W10 O30 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W10 O35 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W10 O37 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W10 O43 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W10 OP7 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W11 O3 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W11 O8 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W11 O10 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W11 O16 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W11 O23 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W11 OP1 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W12 O3 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W12 O29 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W12 O33 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W12 O39 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W12 O46 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W12 OP5 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W13 O33 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W13 O34 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W13 O40 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W13 O42 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W13 O51 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W13 OP8 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W14 O31 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W14 O32 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W14 O40 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W14 O41 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W14 O50 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W14 OP8 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W15 O35 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W15 O36 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W15 O41 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W15 O42 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W15 O49 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W15 OP8 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W16 O10 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W16 O11 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W16 O17 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W16 O19 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W16 O54 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W16 OP4 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W17 O17 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W17 O18 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W17 O27 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W17 O52 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W17 O53 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W17 OP4 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W18 O12 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W18 O13 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W18 O18 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W18 O19 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W18 O26 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W18 OP4 SINGLE n 1.74 0.03 1.74 0.03 +WO2 P1 OP1 DOUBLE n 1.538 0.0200 1.538 0.0200 +WO2 P1 OP2 SINGLE n 1.538 0.0200 1.538 0.0200 +WO2 P1 OP3 SINGLE n 1.538 0.0200 1.538 0.0200 +WO2 P1 OP4 SINGLE n 1.538 0.0200 1.538 0.0200 +WO2 P2 OP5 DOUBLE n 1.538 0.0200 1.538 0.0200 +WO2 P2 OP6 SINGLE n 1.538 0.0200 1.538 0.0200 +WO2 P2 OP7 SINGLE n 1.538 0.0200 1.538 0.0200 +WO2 P2 OP8 SINGLE n 1.538 0.0200 1.538 0.0200 loop_ _chem_comp_angle.comp_id @@ -413,499 +448,354 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -WO2 HO54 O54 W16 120.000 3.000 -WO2 O54 W16 O10 90.000 3.000 -WO2 O54 W16 O11 90.000 3.000 -WO2 O54 W16 OP4 180.000 3.000 -WO2 O54 W16 O17 90.000 3.000 -WO2 O54 W16 O19 90.000 3.000 -WO2 O10 W16 O11 90.000 3.000 -WO2 O10 W16 OP4 90.000 3.000 -WO2 O11 W16 OP4 90.000 3.000 -WO2 O17 W16 O19 90.000 3.000 -WO2 O10 W16 O17 90.000 3.000 -WO2 O11 W16 O17 180.000 3.000 -WO2 OP4 W16 O17 90.000 3.000 -WO2 O10 W16 O19 180.000 3.000 -WO2 O11 W16 O19 90.000 3.000 -WO2 OP4 W16 O19 90.000 3.000 -WO2 W16 O10 W11 120.000 3.000 -WO2 W16 O11 W3 120.000 3.000 -WO2 W16 OP4 W17 120.000 3.000 -WO2 W16 OP4 W18 120.000 3.000 -WO2 W16 OP4 P1 120.000 3.000 -WO2 W17 OP4 W18 120.000 3.000 -WO2 W17 OP4 P1 120.000 3.000 -WO2 W18 OP4 P1 120.000 3.000 -WO2 OP4 W17 O27 175.416 3.000 -WO2 OP4 W17 O52 82.046 3.000 -WO2 OP4 W17 O53 79.142 3.000 -WO2 OP4 W17 O17 72.206 3.000 -WO2 OP4 W17 O18 70.706 3.000 -WO2 O27 W17 O52 100.062 3.000 -WO2 O27 W17 O53 105.052 3.000 -WO2 O52 W17 O53 84.546 3.000 -WO2 O27 W17 O17 105.509 3.000 -WO2 O52 W17 O17 154.204 3.000 -WO2 O53 W17 O17 91.989 3.000 -WO2 O27 W17 O18 105.354 3.000 -WO2 O52 W17 O18 84.148 3.000 -WO2 O53 W17 O18 148.952 3.000 -WO2 O17 W17 O18 85.877 3.000 -WO2 W17 O27 HO27 120.000 3.000 -WO2 W17 O52 W1 120.000 3.000 -WO2 W17 O53 W5 120.000 3.000 -WO2 W17 O17 W16 120.000 3.000 -WO2 OP4 W18 O26 167.684 3.000 -WO2 OP4 W18 O13 84.263 3.000 -WO2 OP4 W18 O18 74.647 3.000 -WO2 OP4 W18 O19 73.161 3.000 -WO2 OP4 W18 O12 86.079 3.000 -WO2 O26 W18 O13 106.087 3.000 -WO2 O26 W18 O18 95.086 3.000 -WO2 O13 W18 O18 158.819 3.000 -WO2 O26 W18 O19 99.375 3.000 -WO2 O13 W18 O19 91.914 3.000 -WO2 O18 W18 O19 83.952 3.000 -WO2 O26 W18 O12 100.886 3.000 -WO2 O13 W18 O12 86.921 3.000 -WO2 O18 W18 O12 89.667 3.000 -WO2 O19 W18 O12 159.214 3.000 -WO2 W18 O26 HO26 120.000 3.000 -WO2 W18 O13 W7 120.000 3.000 -WO2 W18 O18 W17 120.000 3.000 -WO2 W18 O19 W16 120.000 3.000 -WO2 W18 O12 W9 120.000 3.000 -WO2 OP4 P1 OP1 109.500 3.000 -WO2 OP4 P1 OP2 109.500 3.000 -WO2 OP4 P1 OP3 109.500 3.000 -WO2 OP1 P1 OP2 109.500 3.000 -WO2 OP1 P1 OP3 109.500 3.000 -WO2 OP2 P1 OP3 109.500 3.000 -WO2 P1 OP1 W11 120.000 3.000 -WO2 P1 OP1 W5 120.000 3.000 -WO2 W11 OP1 W5 120.000 3.000 -WO2 OP1 W11 O23 171.280 3.000 -WO2 OP1 W11 O8 84.716 3.000 -WO2 OP1 W11 O3 80.798 3.000 -WO2 OP1 W11 O10 81.113 3.000 -WO2 OP1 W11 O16 75.314 3.000 -WO2 O23 W11 O8 103.899 3.000 -WO2 O3 W11 O10 160.044 3.000 -WO2 O3 W11 O16 90.702 3.000 -WO2 O10 W11 O16 92.810 3.000 -WO2 O23 W11 O3 98.680 3.000 -WO2 O8 W11 O3 83.220 3.000 -WO2 O23 W11 O10 100.475 3.000 -WO2 O8 W11 O10 86.793 3.000 -WO2 O23 W11 O16 96.011 3.000 -WO2 O8 W11 O16 159.830 3.000 -WO2 W11 O23 HO23 120.000 3.000 -WO2 W11 O8 W3 120.000 3.000 -WO2 OP1 W5 O22 171.596 3.000 -WO2 OP1 W5 O16 72.406 3.000 -WO2 OP1 W5 O7 84.695 3.000 -WO2 OP1 W5 O4 83.308 3.000 -WO2 OP1 W5 O53 78.049 3.000 -WO2 O22 W5 O16 100.845 3.000 -WO2 O22 W5 O7 101.582 3.000 -WO2 O16 W5 O7 156.753 3.000 -WO2 O4 W5 O53 160.957 3.000 -WO2 O22 W5 O4 102.049 3.000 -WO2 O16 W5 O4 90.645 3.000 -WO2 O7 W5 O4 90.608 3.000 -WO2 O22 W5 O53 96.918 3.000 -WO2 O16 W5 O53 87.423 3.000 -WO2 O7 W5 O53 83.893 3.000 -WO2 W5 O22 HO22 120.000 3.000 -WO2 W5 O16 W11 120.000 3.000 -WO2 W5 O7 W1 120.000 3.000 -WO2 P1 OP2 W7 120.000 3.000 -WO2 P1 OP2 W3 120.000 3.000 -WO2 W7 OP2 W3 120.000 3.000 -WO2 OP2 W7 O25 180.000 3.000 -WO2 OP2 W7 O15 90.000 3.000 -WO2 OP2 W7 O1 90.000 3.000 -WO2 OP2 W7 O9 90.000 3.000 -WO2 OP2 W7 O13 90.000 3.000 -WO2 O25 W7 O15 90.000 3.000 -WO2 O1 W7 O9 90.000 3.000 -WO2 O1 W7 O13 180.000 3.000 -WO2 O9 W7 O13 90.000 3.000 -WO2 O25 W7 O1 90.000 3.000 -WO2 O15 W7 O1 90.000 3.000 -WO2 O25 W7 O9 90.000 3.000 -WO2 O15 W7 O9 180.000 3.000 -WO2 O25 W7 O13 90.000 3.000 -WO2 O15 W7 O13 90.000 3.000 -WO2 W7 O25 HO25 120.000 3.000 -WO2 W7 O15 W3 120.000 3.000 -WO2 OP2 W3 O24 180.000 3.000 -WO2 OP2 W3 O2 90.000 3.000 -WO2 OP2 W3 O8 90.000 3.000 -WO2 OP2 W3 O11 90.000 3.000 -WO2 OP2 W3 O15 90.000 3.000 -WO2 O2 W3 O8 90.000 3.000 -WO2 O2 W3 O11 180.000 3.000 -WO2 O8 W3 O11 90.000 3.000 -WO2 O2 W3 O15 90.000 3.000 -WO2 O8 W3 O15 180.000 3.000 -WO2 O11 W3 O15 90.000 3.000 -WO2 O24 W3 O2 90.000 3.000 -WO2 O24 W3 O8 90.000 3.000 -WO2 O24 W3 O11 90.000 3.000 -WO2 O24 W3 O15 90.000 3.000 -WO2 W3 O24 HO24 120.000 3.000 -WO2 P1 OP3 W1 120.000 3.000 -WO2 P1 OP3 W9 120.000 3.000 -WO2 W1 OP3 W9 120.000 3.000 -WO2 OP3 W1 O21 180.000 3.000 -WO2 OP3 W1 O5 90.000 3.000 -WO2 OP3 W1 O7 90.000 3.000 -WO2 OP3 W1 O14 90.000 3.000 -WO2 OP3 W1 O52 90.000 3.000 -WO2 O5 W1 O7 90.000 3.000 -WO2 O5 W1 O14 90.000 3.000 -WO2 O7 W1 O14 180.000 3.000 -WO2 O5 W1 O52 180.000 3.000 -WO2 O7 W1 O52 90.000 3.000 -WO2 O14 W1 O52 90.000 3.000 -WO2 O21 W1 O5 90.000 3.000 -WO2 O21 W1 O7 90.000 3.000 -WO2 O21 W1 O14 90.000 3.000 -WO2 O21 W1 O52 90.000 3.000 -WO2 W1 O21 HO21 120.000 3.000 -WO2 OP3 W9 O9 90.000 3.000 -WO2 OP3 W9 O14 90.000 3.000 -WO2 OP3 W9 O20 180.000 3.000 -WO2 OP3 W9 O6 90.000 3.000 -WO2 OP3 W9 O12 90.000 3.000 -WO2 O9 W9 O14 180.000 3.000 -WO2 O9 W9 O20 90.000 3.000 -WO2 O14 W9 O20 90.000 3.000 -WO2 O9 W9 O6 90.000 3.000 -WO2 O14 W9 O6 90.000 3.000 -WO2 O20 W9 O6 90.000 3.000 -WO2 O9 W9 O12 90.000 3.000 -WO2 O14 W9 O12 90.000 3.000 -WO2 O20 W9 O12 90.000 3.000 -WO2 O6 W9 O12 180.000 3.000 -WO2 W9 O9 W7 120.000 3.000 -WO2 W9 O14 W1 120.000 3.000 -WO2 W9 O20 HO20 120.000 3.000 -WO2 W9 O6 W10 120.000 3.000 -WO2 O6 W10 O30 90.000 3.000 -WO2 O6 W10 O37 90.000 3.000 -WO2 O6 W10 O43 90.000 3.000 -WO2 O6 W10 OP7 90.000 3.000 -WO2 O6 W10 O35 180.000 3.000 -WO2 O30 W10 O37 180.000 3.000 -WO2 O30 W10 O43 90.000 3.000 -WO2 O37 W10 O43 90.000 3.000 -WO2 O30 W10 OP7 90.000 3.000 -WO2 O37 W10 OP7 90.000 3.000 -WO2 O43 W10 OP7 180.000 3.000 -WO2 O30 W10 O35 90.000 3.000 -WO2 O37 W10 O35 90.000 3.000 -WO2 O43 W10 O35 90.000 3.000 -WO2 OP7 W10 O35 90.000 3.000 -WO2 W10 O30 W8 120.000 3.000 -WO2 W10 O37 W2 120.000 3.000 -WO2 W10 O43 HO43 120.000 3.000 -WO2 W10 OP7 W2 120.000 3.000 -WO2 W10 OP7 P2 120.000 3.000 -WO2 W2 OP7 P2 120.000 3.000 -WO2 OP7 W2 O44 180.000 3.000 -WO2 OP7 W2 O5 90.000 3.000 -WO2 OP7 W2 O28 90.000 3.000 -WO2 OP7 W2 O31 90.000 3.000 -WO2 OP7 W2 O37 90.000 3.000 -WO2 O44 W2 O5 90.000 3.000 -WO2 O28 W2 O31 90.000 3.000 -WO2 O28 W2 O37 180.000 3.000 -WO2 O31 W2 O37 90.000 3.000 -WO2 O44 W2 O28 90.000 3.000 -WO2 O5 W2 O28 90.000 3.000 -WO2 O44 W2 O31 90.000 3.000 -WO2 O5 W2 O31 180.000 3.000 -WO2 O44 W2 O37 90.000 3.000 -WO2 O5 W2 O37 90.000 3.000 -WO2 W2 O44 HO44 120.000 3.000 -WO2 W2 O5 W1 120.000 3.000 -WO2 OP7 P2 OP8 109.500 3.000 -WO2 OP7 P2 OP6 109.500 3.000 -WO2 OP7 P2 OP5 109.500 3.000 -WO2 OP8 P2 OP6 109.500 3.000 -WO2 OP8 P2 OP5 109.500 3.000 -WO2 OP6 P2 OP5 109.500 3.000 -WO2 P2 OP8 W15 120.000 3.000 -WO2 P2 OP8 W14 120.000 3.000 -WO2 P2 OP8 W13 120.000 3.000 -WO2 W15 OP8 W14 120.000 3.000 -WO2 W15 OP8 W13 120.000 3.000 -WO2 W14 OP8 W13 120.000 3.000 -WO2 OP8 W15 O49 170.627 3.000 -WO2 OP8 W15 O36 85.564 3.000 -WO2 OP8 W15 O41 70.698 3.000 -WO2 OP8 W15 O42 72.404 3.000 -WO2 OP8 W15 O35 83.984 3.000 -WO2 O49 W15 O36 100.897 3.000 -WO2 O49 W15 O41 103.207 3.000 -WO2 O36 W15 O41 155.848 3.000 -WO2 O49 W15 O42 100.616 3.000 -WO2 O36 W15 O42 89.841 3.000 -WO2 O41 W15 O42 87.227 3.000 -WO2 O49 W15 O35 103.046 3.000 -WO2 O36 W15 O35 86.545 3.000 -WO2 O41 W15 O35 86.594 3.000 -WO2 O42 W15 O35 156.323 3.000 -WO2 W15 O49 HO49 120.000 3.000 -WO2 W15 O36 W8 120.000 3.000 -WO2 W15 O41 W14 120.000 3.000 -WO2 W15 O42 W13 120.000 3.000 -WO2 W15 O35 W10 120.000 3.000 -WO2 OP8 W14 O50 172.410 3.000 -WO2 OP8 W14 O32 84.021 3.000 -WO2 OP8 W14 O40 73.404 3.000 -WO2 OP8 W14 O31 84.867 3.000 -WO2 OP8 W14 O41 73.218 3.000 -WO2 O50 W14 O32 100.661 3.000 -WO2 O50 W14 O40 100.962 3.000 -WO2 O32 W14 O40 84.231 3.000 -WO2 O50 W14 O31 101.310 3.000 -WO2 O32 W14 O31 86.269 3.000 -WO2 O40 W14 O31 157.045 3.000 -WO2 O50 W14 O41 102.044 3.000 -WO2 O32 W14 O41 157.229 3.000 -WO2 O40 W14 O41 89.786 3.000 -WO2 O31 W14 O41 90.961 3.000 -WO2 W14 O50 HO50 120.000 3.000 -WO2 W14 O32 W6 120.000 3.000 -WO2 W14 O40 W13 120.000 3.000 -WO2 W14 O31 W2 120.000 3.000 -WO2 OP8 W13 O51 168.938 3.000 -WO2 OP8 W13 O34 84.448 3.000 -WO2 OP8 W13 O33 85.661 3.000 -WO2 OP8 W13 O40 71.708 3.000 -WO2 OP8 W13 O42 72.040 3.000 -WO2 O51 W13 O34 102.994 3.000 -WO2 O51 W13 O33 102.979 3.000 -WO2 O34 W13 O33 84.964 3.000 -WO2 O40 W13 O42 89.491 3.000 -WO2 O51 W13 O40 101.174 3.000 -WO2 O34 W13 O40 155.828 3.000 -WO2 O33 W13 O40 89.237 3.000 -WO2 O51 W13 O42 99.921 3.000 -WO2 O34 W13 O42 86.807 3.000 -WO2 O33 W13 O42 156.873 3.000 -WO2 W13 O51 HO51 120.000 3.000 -WO2 W13 O34 W4 120.000 3.000 -WO2 W13 O33 W12 120.000 3.000 -WO2 P2 OP6 W8 120.000 3.000 -WO2 P2 OP6 W4 120.000 3.000 -WO2 W8 OP6 W4 120.000 3.000 -WO2 OP6 W8 O48 180.000 3.000 -WO2 OP6 W8 O38 90.000 3.000 -WO2 OP6 W8 O1 90.000 3.000 -WO2 OP6 W8 O30 90.000 3.000 -WO2 OP6 W8 O36 90.000 3.000 -WO2 O48 W8 O38 90.000 3.000 -WO2 O48 W8 O1 90.000 3.000 -WO2 O38 W8 O1 90.000 3.000 -WO2 O30 W8 O36 90.000 3.000 -WO2 O48 W8 O30 90.000 3.000 -WO2 O38 W8 O30 180.000 3.000 -WO2 O1 W8 O30 90.000 3.000 -WO2 O48 W8 O36 90.000 3.000 -WO2 O38 W8 O36 90.000 3.000 -WO2 O1 W8 O36 180.000 3.000 -WO2 W8 O48 HO48 120.000 3.000 -WO2 W8 O38 W4 120.000 3.000 -WO2 W8 O1 W7 120.000 3.000 -WO2 OP6 W4 O47 180.000 3.000 -WO2 OP6 W4 O2 90.000 3.000 -WO2 OP6 W4 O29 90.000 3.000 -WO2 OP6 W4 O34 90.000 3.000 -WO2 OP6 W4 O38 90.000 3.000 -WO2 O47 W4 O2 90.000 3.000 -WO2 O29 W4 O34 90.000 3.000 -WO2 O29 W4 O38 180.000 3.000 -WO2 O34 W4 O38 90.000 3.000 -WO2 O47 W4 O29 90.000 3.000 -WO2 O2 W4 O29 90.000 3.000 -WO2 O47 W4 O34 90.000 3.000 -WO2 O2 W4 O34 180.000 3.000 -WO2 O47 W4 O38 90.000 3.000 -WO2 O2 W4 O38 90.000 3.000 -WO2 W4 O47 HO47 120.000 3.000 -WO2 W4 O2 W3 120.000 3.000 -WO2 P2 OP5 W12 120.000 3.000 -WO2 P2 OP5 W6 120.000 3.000 -WO2 W12 OP5 W6 120.000 3.000 -WO2 OP5 W12 O46 180.000 3.000 -WO2 OP5 W12 O29 90.000 3.000 -WO2 OP5 W12 O39 90.000 3.000 -WO2 OP5 W12 O3 90.000 3.000 -WO2 OP5 W12 O33 90.000 3.000 -WO2 O46 W12 O29 90.000 3.000 -WO2 O46 W12 O39 90.000 3.000 -WO2 O29 W12 O39 180.000 3.000 -WO2 O46 W12 O3 90.000 3.000 -WO2 O29 W12 O3 90.000 3.000 -WO2 O39 W12 O3 90.000 3.000 -WO2 O46 W12 O33 90.000 3.000 -WO2 O29 W12 O33 90.000 3.000 -WO2 O39 W12 O33 90.000 3.000 -WO2 O3 W12 O33 180.000 3.000 -WO2 W12 O46 HO46 120.000 3.000 -WO2 W12 O29 W4 120.000 3.000 -WO2 W12 O39 W6 120.000 3.000 -WO2 W12 O3 W11 120.000 3.000 -WO2 OP5 W6 O4 90.000 3.000 -WO2 OP5 W6 O28 90.000 3.000 -WO2 OP5 W6 O45 180.000 3.000 -WO2 OP5 W6 O32 90.000 3.000 -WO2 OP5 W6 O39 90.000 3.000 -WO2 O4 W6 O28 90.000 3.000 -WO2 O4 W6 O45 90.000 3.000 -WO2 O28 W6 O45 90.000 3.000 -WO2 O32 W6 O39 90.000 3.000 -WO2 O4 W6 O32 180.000 3.000 -WO2 O28 W6 O32 90.000 3.000 -WO2 O45 W6 O32 90.000 3.000 -WO2 O4 W6 O39 90.000 3.000 -WO2 O28 W6 O39 180.000 3.000 -WO2 O45 W6 O39 90.000 3.000 -WO2 W6 O4 W5 120.000 3.000 -WO2 W6 O28 W2 120.000 3.000 -WO2 W6 O45 HO45 120.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -WO2 var_1 HO54 O54 W16 O10 0.000 20.000 1 -WO2 var_2 W17 O17 W16 OP4 0.000 20.000 1 -WO2 var_3 W18 O19 W16 OP4 0.000 20.000 1 -WO2 var_4 W11 O10 W16 O11 0.000 20.000 1 -WO2 var_5 W3 O11 W16 O10 0.000 20.000 1 -WO2 var_6 W17 OP4 W16 O17 0.000 20.000 1 -WO2 var_7 W16 OP4 W17 O17 1.299 20.000 1 -WO2 var_8 OP4 W17 O18 W18 2.176 20.000 1 -WO2 var_9 OP4 W17 O27 HO27 175.000 20.000 1 -WO2 var_10 OP4 W17 O52 W1 -59.267 20.000 1 -WO2 var_11 OP4 W17 O53 W5 66.631 20.000 1 -WO2 var_12 OP4 W17 O17 W16 -2.067 20.000 1 -WO2 var_13 W16 OP4 W18 O12 -179.641 20.000 1 -WO2 var_14 OP4 W18 O26 HO26 175.000 20.000 1 -WO2 var_15 OP4 W18 O13 W7 -48.365 20.000 1 -WO2 var_16 OP4 W18 O18 W17 -2.148 20.000 1 -WO2 var_17 OP4 W18 O19 W16 -2.138 20.000 1 -WO2 var_18 OP4 W18 O12 W9 55.399 20.000 1 -WO2 var_19 W16 OP4 P1 OP3 178.097 20.000 1 -WO2 var_20 OP4 P1 OP1 W5 -63.268 20.000 1 -WO2 var_21 P1 OP1 W11 O8 44.356 20.000 1 -WO2 var_22 OP1 W11 O3 W12 -87.726 20.000 1 -WO2 var_23 OP1 W11 O10 W16 58.631 20.000 1 -WO2 var_24 OP1 W11 O16 W5 -4.592 20.000 1 -WO2 var_25 OP1 W11 O23 HO23 175.000 20.000 1 -WO2 var_26 OP1 W11 O8 W3 -64.019 20.000 1 -WO2 var_27 P1 OP1 W5 O7 -39.781 20.000 1 -WO2 var_28 OP1 W5 O4 W6 81.396 20.000 1 -WO2 var_29 OP1 W5 O53 W17 -68.879 20.000 1 -WO2 var_30 OP1 W5 O22 HO22 175.000 20.000 1 -WO2 var_31 OP1 W5 O16 W11 4.725 20.000 1 -WO2 var_32 OP1 W5 O7 W1 54.021 20.000 1 -WO2 var_33 OP4 P1 OP2 W3 -62.191 20.000 1 -WO2 var_34 P1 OP2 W7 O13 0.000 20.000 1 -WO2 var_35 W8 O1 W7 OP2 0.000 20.000 1 -WO2 var_36 W9 O9 W7 O1 0.000 20.000 1 -WO2 var_37 W18 O13 W7 OP2 0.000 20.000 1 -WO2 var_38 HO25 O25 W7 O1 0.000 20.000 1 -WO2 var_39 W3 O15 W7 OP2 0.000 20.000 1 -WO2 var_40 W7 OP2 W3 O15 0.000 20.000 1 -WO2 var_41 W4 O2 W3 OP2 0.000 20.000 1 -WO2 var_42 W11 O8 W3 O11 0.000 20.000 1 -WO2 var_43 W16 O11 W3 O8 0.000 20.000 1 -WO2 var_44 W7 O15 W3 OP2 0.000 20.000 1 -WO2 var_45 HO24 O24 W3 O2 0.000 20.000 1 -WO2 var_46 OP4 P1 OP3 W9 -64.564 20.000 1 -WO2 var_47 P1 OP3 W1 O52 0.000 20.000 1 -WO2 var_48 W2 O5 W1 OP3 0.000 20.000 1 -WO2 var_49 W5 O7 W1 OP3 0.000 20.000 1 -WO2 var_50 W9 O14 W1 OP3 0.000 20.000 1 -WO2 var_51 W17 O52 W1 OP3 0.000 20.000 1 -WO2 var_52 HO21 O21 W1 O5 0.000 20.000 1 -WO2 var_53 W1 OP3 W9 O14 0.000 20.000 1 -WO2 var_54 W18 O12 W9 OP3 0.000 20.000 1 -WO2 var_55 W7 O9 W9 OP3 0.000 20.000 1 -WO2 var_56 W1 O14 W9 OP3 0.000 20.000 1 -WO2 var_57 HO20 O20 W9 O9 0.000 20.000 1 -WO2 var_58 W10 O6 W9 OP3 0.000 20.000 1 -WO2 var_59 W9 O6 W10 O37 0.000 20.000 1 -WO2 var_60 W15 O35 W10 O30 0.000 20.000 1 -WO2 var_61 W8 O30 W10 O35 0.000 20.000 1 -WO2 var_62 W2 O37 W10 OP7 0.000 20.000 1 -WO2 var_63 HO43 O43 W10 O6 0.000 20.000 1 -WO2 var_64 W2 OP7 W10 O37 0.000 20.000 1 -WO2 var_65 P2 OP7 W2 O28 0.000 20.000 1 -WO2 var_66 W6 O28 W2 OP7 0.000 20.000 1 -WO2 var_67 W14 O31 W2 OP7 0.000 20.000 1 -WO2 var_68 W10 O37 W2 OP7 0.000 20.000 1 -WO2 var_69 HO44 O44 W2 O28 0.000 20.000 1 -WO2 var_70 W1 O5 W2 OP7 0.000 20.000 1 -WO2 var_71 W10 OP7 P2 OP5 178.884 20.000 1 -WO2 var_72 OP7 P2 OP8 W13 178.533 20.000 1 -WO2 var_73 P2 OP8 W15 O35 46.609 20.000 1 -WO2 var_74 OP8 W15 O49 HO49 175.000 20.000 1 -WO2 var_75 OP8 W15 O36 W8 58.612 20.000 1 -WO2 var_76 OP8 W15 O41 W14 1.299 20.000 1 -WO2 var_77 OP8 W15 O42 W13 -1.608 20.000 1 -WO2 var_78 OP8 W15 O35 W10 -59.641 20.000 1 -WO2 var_79 P2 OP8 W14 O31 -40.755 20.000 1 -WO2 var_80 OP8 W14 O41 W15 -1.308 20.000 1 -WO2 var_81 OP8 W14 O50 HO50 175.000 20.000 1 -WO2 var_82 OP8 W14 O32 W6 -56.227 20.000 1 -WO2 var_83 OP8 W14 O40 W13 4.851 20.000 1 -WO2 var_84 OP8 W14 O31 W2 54.145 20.000 1 -WO2 var_85 P2 OP8 W13 O33 -42.541 20.000 1 -WO2 var_86 OP8 W13 O40 W14 -4.812 20.000 1 -WO2 var_87 OP8 W13 O42 W15 1.617 20.000 1 -WO2 var_88 OP8 W13 O51 HO51 175.000 20.000 1 -WO2 var_89 OP8 W13 O34 W4 -53.038 20.000 1 -WO2 var_90 OP8 W13 O33 W12 53.430 20.000 1 -WO2 var_91 OP7 P2 OP6 W4 178.167 20.000 1 -WO2 var_92 W4 OP6 W8 O38 0.000 20.000 1 -WO2 var_93 W10 O30 W8 O36 0.000 20.000 1 -WO2 var_94 W15 O36 W8 O30 0.000 20.000 1 -WO2 var_95 HO48 O48 W8 O30 0.000 20.000 1 -WO2 var_96 W4 O38 W8 OP6 0.000 20.000 1 -WO2 var_97 W7 O1 W8 O48 0.000 20.000 1 -WO2 var_98 P2 OP6 W4 O34 0.000 20.000 1 -WO2 var_99 W12 O29 W4 OP6 0.000 20.000 1 -WO2 var_100 W13 O34 W4 OP6 0.000 20.000 1 -WO2 var_101 W8 O38 W4 OP6 0.000 20.000 1 -WO2 var_102 HO47 O47 W4 O2 0.000 20.000 1 -WO2 var_103 W3 O2 W4 OP6 0.000 20.000 1 -WO2 var_104 OP7 P2 OP5 W6 -57.142 20.000 1 -WO2 var_105 W6 OP5 W12 O39 0.000 20.000 1 -WO2 var_106 W13 O33 W12 OP5 0.000 20.000 1 -WO2 var_107 HO46 O46 W12 O29 0.000 20.000 1 -WO2 var_108 W4 O29 W12 OP5 0.000 20.000 1 -WO2 var_109 W6 O39 W12 OP5 0.000 20.000 1 -WO2 var_110 W11 O3 W12 OP5 0.000 20.000 1 -WO2 var_111 P2 OP5 W6 O28 0.000 20.000 1 -WO2 var_112 W14 O32 W6 OP5 0.000 20.000 1 -WO2 var_113 W12 O39 W6 OP5 0.000 20.000 1 -WO2 var_114 W5 O4 W6 OP5 0.000 20.000 1 -WO2 var_115 W2 O28 W6 OP5 0.000 20.000 1 -WO2 var_116 HO45 O45 W6 O4 0.000 20.000 1 +WO2 W1 O5 W2 109.47 5.0 +WO2 W1 O7 W5 109.47 5.0 +WO2 W1 O14 W9 109.47 5.0 +WO2 W1 O52 W17 109.47 5.0 +WO2 W1 OP3 W9 109.47 5.0 +WO2 W1 OP3 P1 109.47 5.0 +WO2 W2 O28 W6 109.47 5.0 +WO2 W2 O31 W14 109.47 5.0 +WO2 W2 O37 W10 109.47 5.0 +WO2 W2 OP7 W10 109.47 5.0 +WO2 W2 OP7 P2 109.47 5.0 +WO2 W3 O2 W4 109.47 5.0 +WO2 W3 O8 W11 109.47 5.0 +WO2 W3 O11 W16 109.47 5.0 +WO2 W3 O15 W7 109.47 5.0 +WO2 W3 OP2 W7 109.47 5.0 +WO2 W3 OP2 P1 109.47 5.0 +WO2 W4 O29 W12 109.47 5.0 +WO2 W4 O34 W13 109.47 5.0 +WO2 W4 O38 W8 109.47 5.0 +WO2 W4 OP6 W8 109.47 5.0 +WO2 W4 OP6 P2 109.47 5.0 +WO2 W5 O4 W6 109.47 5.0 +WO2 W5 O16 W11 109.47 5.0 +WO2 W5 O53 W17 109.47 5.0 +WO2 W5 OP1 W11 109.47 5.0 +WO2 W5 OP1 P1 109.47 5.0 +WO2 W6 O32 W14 109.47 5.0 +WO2 W6 O39 W12 109.47 5.0 +WO2 W6 OP5 W12 109.47 5.0 +WO2 W6 OP5 P2 109.47 5.0 +WO2 W7 O1 W8 109.47 5.0 +WO2 W7 O9 W9 109.47 5.0 +WO2 W7 O13 W18 109.47 5.0 +WO2 W7 OP2 P1 109.47 5.0 +WO2 W8 O30 W10 109.47 5.0 +WO2 W8 O36 W15 109.47 5.0 +WO2 W8 OP6 P2 109.47 5.0 +WO2 W9 O6 W10 109.47 5.0 +WO2 W9 O12 W18 109.47 5.0 +WO2 W9 OP3 P1 109.47 5.0 +WO2 W10 O35 W15 109.47 5.0 +WO2 W10 OP7 P2 109.47 5.0 +WO2 W11 O3 W12 109.47 5.0 +WO2 W11 O10 W16 109.47 5.0 +WO2 W11 OP1 P1 109.47 5.0 +WO2 W12 O33 W13 109.47 5.0 +WO2 W12 OP5 P2 109.47 5.0 +WO2 W13 O40 W14 109.47 5.0 +WO2 W13 O42 W15 109.47 5.0 +WO2 W13 OP8 W14 109.47 5.0 +WO2 W13 OP8 W15 109.47 5.0 +WO2 W13 OP8 P2 109.47 5.0 +WO2 W14 O41 W15 109.47 5.0 +WO2 W14 OP8 W15 109.47 5.0 +WO2 W14 OP8 P2 109.47 5.0 +WO2 W15 OP8 P2 109.47 5.0 +WO2 W16 O17 W17 109.47 5.0 +WO2 W16 O19 W18 109.47 5.0 +WO2 W16 OP4 W17 109.47 5.0 +WO2 W16 OP4 W18 109.47 5.0 +WO2 W16 OP4 P1 109.47 5.0 +WO2 W17 O18 W18 109.47 5.0 +WO2 W17 OP4 W18 109.47 5.0 +WO2 W17 OP4 P1 109.47 5.0 +WO2 W18 OP4 P1 109.47 5.0 +WO2 OP1 P1 OP2 109.433 3.00 +WO2 OP1 P1 OP3 109.433 3.00 +WO2 OP1 P1 OP4 109.433 3.00 +WO2 OP2 P1 OP3 109.433 3.00 +WO2 OP2 P1 OP4 109.433 3.00 +WO2 OP3 P1 OP4 109.433 3.00 +WO2 OP5 P2 OP6 109.433 3.00 +WO2 OP5 P2 OP7 109.433 3.00 +WO2 OP5 P2 OP8 109.433 3.00 +WO2 OP6 P2 OP7 109.433 3.00 +WO2 OP6 P2 OP8 109.433 3.00 +WO2 OP7 P2 OP8 109.433 3.00 +WO2 O5 W1 O7 89.68 7.0 +WO2 O5 W1 O14 89.68 7.0 +WO2 O5 W1 O21 89.68 7.0 +WO2 O5 W1 O52 168.94 8.32 +WO2 O5 W1 OP3 89.68 7.0 +WO2 O7 W1 O14 168.94 8.32 +WO2 O7 W1 O21 89.68 7.0 +WO2 O7 W1 O52 89.68 7.0 +WO2 O7 W1 OP3 89.68 7.0 +WO2 O14 W1 O21 89.68 7.0 +WO2 O14 W1 O52 89.68 7.0 +WO2 O14 W1 OP3 89.68 7.0 +WO2 O21 W1 O52 89.68 7.0 +WO2 O21 W1 OP3 168.32 7.43 +WO2 O52 W1 OP3 89.68 7.0 +WO2 O6 W10 O30 89.68 7.0 +WO2 O6 W10 O35 168.94 8.32 +WO2 O6 W10 O37 89.68 7.0 +WO2 O6 W10 O43 89.68 7.0 +WO2 O6 W10 OP7 89.68 7.0 +WO2 O30 W10 O35 89.68 7.0 +WO2 O30 W10 O37 168.94 8.32 +WO2 O30 W10 O43 89.68 7.0 +WO2 O30 W10 OP7 89.68 7.0 +WO2 O35 W10 O37 89.68 7.0 +WO2 O35 W10 O43 89.68 7.0 +WO2 O35 W10 OP7 89.68 7.0 +WO2 O37 W10 O43 89.68 7.0 +WO2 O37 W10 OP7 89.68 7.0 +WO2 O43 W10 OP7 168.32 7.43 +WO2 O3 W11 O8 89.68 7.0 +WO2 O3 W11 O10 168.94 8.32 +WO2 O3 W11 O16 89.68 7.0 +WO2 O3 W11 O23 89.68 7.0 +WO2 O3 W11 OP1 89.68 7.0 +WO2 O8 W11 O10 89.68 7.0 +WO2 O8 W11 O16 168.94 8.32 +WO2 O8 W11 O23 89.68 7.0 +WO2 O8 W11 OP1 89.68 7.0 +WO2 O10 W11 O16 89.68 7.0 +WO2 O10 W11 O23 89.68 7.0 +WO2 O10 W11 OP1 89.68 7.0 +WO2 O16 W11 O23 89.68 7.0 +WO2 O16 W11 OP1 89.68 7.0 +WO2 O23 W11 OP1 168.32 7.43 +WO2 O3 W12 O29 89.68 7.0 +WO2 O3 W12 O33 168.94 8.32 +WO2 O3 W12 O39 89.68 7.0 +WO2 O3 W12 O46 89.68 7.0 +WO2 O3 W12 OP5 89.68 7.0 +WO2 O29 W12 O33 89.68 7.0 +WO2 O29 W12 O39 168.94 8.32 +WO2 O29 W12 O46 89.68 7.0 +WO2 O29 W12 OP5 89.68 7.0 +WO2 O33 W12 O39 89.68 7.0 +WO2 O33 W12 O46 89.68 7.0 +WO2 O33 W12 OP5 89.68 7.0 +WO2 O39 W12 O46 89.68 7.0 +WO2 O39 W12 OP5 89.68 7.0 +WO2 O46 W12 OP5 168.32 7.43 +WO2 O33 W13 O34 89.68 7.0 +WO2 O33 W13 O40 89.68 7.0 +WO2 O33 W13 O42 168.94 8.32 +WO2 O33 W13 O51 89.68 7.0 +WO2 O33 W13 OP8 89.68 7.0 +WO2 O34 W13 O40 168.94 8.32 +WO2 O34 W13 O42 89.68 7.0 +WO2 O34 W13 O51 89.68 7.0 +WO2 O34 W13 OP8 89.68 7.0 +WO2 O40 W13 O42 89.68 7.0 +WO2 O40 W13 O51 89.68 7.0 +WO2 O40 W13 OP8 89.68 7.0 +WO2 O42 W13 O51 89.68 7.0 +WO2 O42 W13 OP8 89.68 7.0 +WO2 O51 W13 OP8 168.32 7.43 +WO2 O31 W14 O32 89.68 7.0 +WO2 O31 W14 O40 168.94 8.32 +WO2 O31 W14 O41 89.68 7.0 +WO2 O31 W14 O50 89.68 7.0 +WO2 O31 W14 OP8 89.68 7.0 +WO2 O32 W14 O40 89.68 7.0 +WO2 O32 W14 O41 168.94 8.32 +WO2 O32 W14 O50 89.68 7.0 +WO2 O32 W14 OP8 89.68 7.0 +WO2 O40 W14 O41 89.68 7.0 +WO2 O40 W14 O50 89.68 7.0 +WO2 O40 W14 OP8 89.68 7.0 +WO2 O41 W14 O50 89.68 7.0 +WO2 O41 W14 OP8 89.68 7.0 +WO2 O50 W14 OP8 168.32 7.43 +WO2 O35 W15 O36 89.68 7.0 +WO2 O35 W15 O41 89.68 7.0 +WO2 O35 W15 O42 168.94 8.32 +WO2 O35 W15 O49 89.68 7.0 +WO2 O35 W15 OP8 89.68 7.0 +WO2 O36 W15 O41 168.94 8.32 +WO2 O36 W15 O42 89.68 7.0 +WO2 O36 W15 O49 89.68 7.0 +WO2 O36 W15 OP8 89.68 7.0 +WO2 O41 W15 O42 89.68 7.0 +WO2 O41 W15 O49 89.68 7.0 +WO2 O41 W15 OP8 89.68 7.0 +WO2 O42 W15 O49 89.68 7.0 +WO2 O42 W15 OP8 89.68 7.0 +WO2 O49 W15 OP8 168.32 7.43 +WO2 O10 W16 O11 89.68 7.0 +WO2 O10 W16 O17 89.68 7.0 +WO2 O10 W16 O19 168.94 8.32 +WO2 O10 W16 O54 89.68 7.0 +WO2 O10 W16 OP4 89.68 7.0 +WO2 O11 W16 O17 168.94 8.32 +WO2 O11 W16 O19 89.68 7.0 +WO2 O11 W16 O54 89.68 7.0 +WO2 O11 W16 OP4 89.68 7.0 +WO2 O17 W16 O19 89.68 7.0 +WO2 O17 W16 O54 89.68 7.0 +WO2 O17 W16 OP4 89.68 7.0 +WO2 O19 W16 O54 89.68 7.0 +WO2 O19 W16 OP4 89.68 7.0 +WO2 O54 W16 OP4 168.32 7.43 +WO2 O17 W17 O18 89.68 7.0 +WO2 O17 W17 O27 89.68 7.0 +WO2 O17 W17 O52 168.94 8.32 +WO2 O17 W17 O53 89.68 7.0 +WO2 O17 W17 OP4 89.68 7.0 +WO2 O18 W17 O27 89.68 7.0 +WO2 O18 W17 O52 89.68 7.0 +WO2 O18 W17 O53 168.94 8.32 +WO2 O18 W17 OP4 89.68 7.0 +WO2 O27 W17 O52 89.68 7.0 +WO2 O27 W17 O53 89.68 7.0 +WO2 O27 W17 OP4 168.32 7.43 +WO2 O52 W17 O53 89.68 7.0 +WO2 O52 W17 OP4 89.68 7.0 +WO2 O53 W17 OP4 89.68 7.0 +WO2 O12 W18 O13 89.68 7.0 +WO2 O12 W18 O18 89.68 7.0 +WO2 O12 W18 O19 168.94 8.32 +WO2 O12 W18 O26 89.68 7.0 +WO2 O12 W18 OP4 89.68 7.0 +WO2 O13 W18 O18 168.94 8.32 +WO2 O13 W18 O19 89.68 7.0 +WO2 O13 W18 O26 89.68 7.0 +WO2 O13 W18 OP4 89.68 7.0 +WO2 O18 W18 O19 89.68 7.0 +WO2 O18 W18 O26 89.68 7.0 +WO2 O18 W18 OP4 89.68 7.0 +WO2 O19 W18 O26 89.68 7.0 +WO2 O19 W18 OP4 89.68 7.0 +WO2 O26 W18 OP4 168.32 7.43 +WO2 O5 W2 O28 89.68 7.0 +WO2 O5 W2 O31 168.94 8.32 +WO2 O5 W2 O37 89.68 7.0 +WO2 O5 W2 O44 89.68 7.0 +WO2 O5 W2 OP7 89.68 7.0 +WO2 O28 W2 O31 89.68 7.0 +WO2 O28 W2 O37 168.94 8.32 +WO2 O28 W2 O44 89.68 7.0 +WO2 O28 W2 OP7 89.68 7.0 +WO2 O31 W2 O37 89.68 7.0 +WO2 O31 W2 O44 89.68 7.0 +WO2 O31 W2 OP7 89.68 7.0 +WO2 O37 W2 O44 89.68 7.0 +WO2 O37 W2 OP7 89.68 7.0 +WO2 O44 W2 OP7 168.32 7.43 +WO2 O2 W3 O8 89.68 7.0 +WO2 O2 W3 O11 168.94 8.32 +WO2 O2 W3 O15 89.68 7.0 +WO2 O2 W3 O24 89.68 7.0 +WO2 O2 W3 OP2 89.68 7.0 +WO2 O8 W3 O11 89.68 7.0 +WO2 O8 W3 O15 168.94 8.32 +WO2 O8 W3 O24 89.68 7.0 +WO2 O8 W3 OP2 89.68 7.0 +WO2 O11 W3 O15 89.68 7.0 +WO2 O11 W3 O24 89.68 7.0 +WO2 O11 W3 OP2 89.68 7.0 +WO2 O15 W3 O24 89.68 7.0 +WO2 O15 W3 OP2 89.68 7.0 +WO2 O24 W3 OP2 168.32 7.43 +WO2 O2 W4 O29 89.68 7.0 +WO2 O2 W4 O34 168.94 8.32 +WO2 O2 W4 O38 89.68 7.0 +WO2 O2 W4 O47 89.68 7.0 +WO2 O2 W4 OP6 89.68 7.0 +WO2 O29 W4 O34 89.68 7.0 +WO2 O29 W4 O38 168.94 8.32 +WO2 O29 W4 O47 89.68 7.0 +WO2 O29 W4 OP6 89.68 7.0 +WO2 O34 W4 O38 89.68 7.0 +WO2 O34 W4 O47 89.68 7.0 +WO2 O34 W4 OP6 89.68 7.0 +WO2 O38 W4 O47 89.68 7.0 +WO2 O38 W4 OP6 89.68 7.0 +WO2 O47 W4 OP6 168.32 7.43 +WO2 O4 W5 O7 89.68 7.0 +WO2 O4 W5 O16 89.68 7.0 +WO2 O4 W5 O22 89.68 7.0 +WO2 O4 W5 O53 168.94 8.32 +WO2 O4 W5 OP1 89.68 7.0 +WO2 O7 W5 O16 168.94 8.32 +WO2 O7 W5 O22 89.68 7.0 +WO2 O7 W5 O53 89.68 7.0 +WO2 O7 W5 OP1 89.68 7.0 +WO2 O16 W5 O22 89.68 7.0 +WO2 O16 W5 O53 89.68 7.0 +WO2 O16 W5 OP1 89.68 7.0 +WO2 O22 W5 O53 89.68 7.0 +WO2 O22 W5 OP1 168.32 7.43 +WO2 O53 W5 OP1 89.68 7.0 +WO2 O4 W6 O28 89.68 7.0 +WO2 O4 W6 O32 168.94 8.32 +WO2 O4 W6 O39 89.68 7.0 +WO2 O4 W6 O45 89.68 7.0 +WO2 O4 W6 OP5 89.68 7.0 +WO2 O28 W6 O32 89.68 7.0 +WO2 O28 W6 O39 168.94 8.32 +WO2 O28 W6 O45 89.68 7.0 +WO2 O28 W6 OP5 89.68 7.0 +WO2 O32 W6 O39 89.68 7.0 +WO2 O32 W6 O45 89.68 7.0 +WO2 O32 W6 OP5 89.68 7.0 +WO2 O39 W6 O45 89.68 7.0 +WO2 O39 W6 OP5 89.68 7.0 +WO2 O45 W6 OP5 168.32 7.43 +WO2 O1 W7 O9 89.68 7.0 +WO2 O1 W7 O13 168.94 8.32 +WO2 O1 W7 O15 89.68 7.0 +WO2 O1 W7 O25 89.68 7.0 +WO2 O1 W7 OP2 89.68 7.0 +WO2 O9 W7 O13 89.68 7.0 +WO2 O9 W7 O15 168.94 8.32 +WO2 O9 W7 O25 89.68 7.0 +WO2 O9 W7 OP2 89.68 7.0 +WO2 O13 W7 O15 89.68 7.0 +WO2 O13 W7 O25 89.68 7.0 +WO2 O13 W7 OP2 89.68 7.0 +WO2 O15 W7 O25 89.68 7.0 +WO2 O15 W7 OP2 89.68 7.0 +WO2 O25 W7 OP2 168.32 7.43 +WO2 O1 W8 O30 89.68 7.0 +WO2 O1 W8 O36 168.94 8.32 +WO2 O1 W8 O38 89.68 7.0 +WO2 O1 W8 O48 89.68 7.0 +WO2 O1 W8 OP6 89.68 7.0 +WO2 O30 W8 O36 89.68 7.0 +WO2 O30 W8 O38 168.94 8.32 +WO2 O30 W8 O48 89.68 7.0 +WO2 O30 W8 OP6 89.68 7.0 +WO2 O36 W8 O38 89.68 7.0 +WO2 O36 W8 O48 89.68 7.0 +WO2 O36 W8 OP6 89.68 7.0 +WO2 O38 W8 O48 89.68 7.0 +WO2 O38 W8 OP6 89.68 7.0 +WO2 O48 W8 OP6 168.32 7.43 +WO2 O6 W9 O9 89.68 7.0 +WO2 O6 W9 O12 168.94 8.32 +WO2 O6 W9 O14 89.68 7.0 +WO2 O6 W9 O20 89.68 7.0 +WO2 O6 W9 OP3 89.68 7.0 +WO2 O9 W9 O12 89.68 7.0 +WO2 O9 W9 O14 168.94 8.32 +WO2 O9 W9 O20 89.68 7.0 +WO2 O9 W9 OP3 89.68 7.0 +WO2 O12 W9 O14 89.68 7.0 +WO2 O12 W9 O20 89.68 7.0 +WO2 O12 W9 OP3 89.68 7.0 +WO2 O14 W9 O20 89.68 7.0 +WO2 O14 W9 OP3 89.68 7.0 +WO2 O20 W9 OP3 168.32 7.43 loop_ _chem_comp_chir.comp_id @@ -915,27 +805,16 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -WO2 chir_01 OP1 W5 W11 P1 negativ . . . . . -WO2 chir_02 OP2 W3 W7 P1 negativ . . . . . -WO2 chir_03 OP3 W1 W9 P1 positiv . . . . . -WO2 chir_04 OP4 W16 W17 W18 positiv . . . . . -WO2 chir_05 OP5 W6 W12 P2 positiv . . . . . -WO2 chir_06 OP6 W4 W8 P2 positiv . . . . . -WO2 chir_07 OP7 W2 W10 P2 negativ . . . . . -WO2 chir_08 OP8 W13 W14 W15 negativ . . . . . -WO2 chir_09 W1 OP3 O21 O5 cross4 O7 O52 O14 . . -WO2 chir_10 W2 OP7 O44 O28 cross4 O5 O37 O31 . . -WO2 chir_11 W3 OP2 O24 O2 cross4 O15 O11 O8 . . -WO2 chir_12 W4 OP6 O47 O2 cross4 O29 O34 O38 . . -WO2 chir_13 W6 OP5 O45 O4 cross4 O28 O32 O39 . . -WO2 chir_14 W7 O1 O13 OP2 cross4 O15 O25 O9 . . -WO2 chir_15 W8 O48 OP6 O30 cross4 O36 O38 O1 . . -WO2 chir_16 W9 OP3 O20 O9 cross4 O6 O14 O12 . . -WO2 chir_17 W10 O6 O35 O37 cross4 O43 O30 OP7 . . -WO2 chir_18 W12 OP5 O46 O29 cross4 O3 O39 O33 . . -WO2 chir_19 W16 O54 OP4 O10 cross4 O17 O19 O11 . . +WO2 chir_1 P1 OP2 OP3 OP4 both +WO2 chir_2 P2 OP6 OP7 OP8 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WO2 acedrg 311 'dictionary generator' +WO2 'acedrg_database' 12 'data source' +WO2 rdkit 2019.09.1 'Chemoinformatics tool' +WO2 servalcat 0.4.93 'optimization tool' +WO2 metalCoord 0.1.63 'metal coordination analysis' diff --git a/w/WO3.cif b/w/WO3.cif index b48d7c182..44266c01c 100644 --- a/w/WO3.cif +++ b/w/WO3.cif @@ -7,60 +7,35 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -WO3 WO3 'TRI-TUNGSTEN(VI) OXIDE COMPLEX ' NON-POLYMER 16 16 . +WO3 WO3 "TRI-TUNGSTEN(VI) OXIDE COMPLEX" NON-POLYMER 13 0 . data_comp_WO3 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -WO3 O4C O O 0.000 0.000 0.000 0.000 -WO3 WC W W 0.000 -1.993 0.785 0.359 -WO3 O O O 0.000 -1.423 2.472 1.766 -WO3 O1C O O 0.000 -2.770 -0.087 -0.981 -WO3 O2C O O 0.000 -2.100 -0.242 1.808 -WO3 O3C O O2 0.000 -3.764 1.730 0.801 -WO3 WA W W 0.000 -3.428 3.437 1.974 -WO3 O4A O O 0.000 -4.312 1.933 3.296 -WO3 O2A O O 0.000 -2.741 4.236 3.401 -WO3 O1A O O 0.000 -4.931 4.235 1.607 -WO3 O3B O O2 0.000 -1.031 2.201 -0.852 -WO3 WB W W 0.000 -0.551 3.870 0.219 -WO3 O3A O O2 0.000 -2.431 4.668 0.735 -WO3 O1B O O 0.000 -0.311 4.800 -1.215 -WO3 O2B O O 0.000 1.065 3.218 0.687 -WO3 O4B O O 0.000 -0.148 5.530 1.591 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -WO3 O4C n/a WC START -WO3 WC O4C O3B . -WO3 O WC . . -WO3 O1C WC . . -WO3 O2C WC . . -WO3 O3C WC WA . -WO3 WA O3C O1A . -WO3 O4A WA . . -WO3 O2A WA . . -WO3 O1A WA . . -WO3 O3B WC WB . -WO3 WB O3B O4B . -WO3 O3A WB . . -WO3 O1B WB . . -WO3 O2B WB . . -WO3 O4B WB . END -WO3 WA O . ADD -WO3 WA O3A . ADD -WO3 WB O . ADD +WO3 WA WA W W 0.00 55.754 33.036 41.736 +WO3 WB WB W W 0.00 57.929 34.275 41.667 +WO3 WC WC W W 0.00 57.917 31.772 41.698 +WO3 O O O O -2.00 57.224 33.039 42.686 +WO3 O1A O1A O O -2.00 54.434 33.026 40.602 +WO3 O2A O2A O O -2.00 54.859 34.187 42.688 +WO3 O3A O3A O O -2.00 56.449 34.293 40.753 +WO3 O4A O4A O O -2.00 54.854 31.913 42.717 +WO3 O1B O1B O O -2.00 58.550 35.378 40.473 +WO3 O2B O2B O O -2.00 59.399 34.509 42.570 +WO3 O3B O3B O O -2.00 58.641 33.008 40.711 +WO3 O4B O4B O O -2.00 57.429 35.653 42.607 +WO3 O1C O1C O O -2.00 58.526 30.633 40.532 +WO3 O2C O2C O O -2.00 57.409 30.423 42.674 +WO3 O3C O3C O O -2.00 56.433 31.743 40.789 +WO3 O4C O4C O O -2.00 59.386 31.548 42.606 loop_ _chem_comp_bond.comp_id @@ -71,24 +46,35 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -WO3 O1A WA double 2.040 0.020 2.040 0.020 -WO3 WA O3A double 2.135 0.020 2.135 0.020 -WO3 WA O3C double 2.135 0.020 2.135 0.020 -WO3 O4A WA double 2.040 0.020 2.040 0.020 -WO3 WA O double 2.040 0.020 2.040 0.020 -WO3 O2A WA double 2.040 0.020 2.040 0.020 -WO3 O1B WB double 2.040 0.020 2.040 0.020 -WO3 WB O3B double 2.135 0.020 2.135 0.020 -WO3 O3A WB double 2.135 0.020 2.135 0.020 -WO3 O4B WB double 2.040 0.020 2.040 0.020 -WO3 WB O double 2.040 0.020 2.040 0.020 -WO3 O2B WB double 2.040 0.020 2.040 0.020 -WO3 O1C WC double 2.040 0.020 2.040 0.020 -WO3 O3B WC double 2.135 0.020 2.135 0.020 -WO3 O3C WC double 2.135 0.020 2.135 0.020 -WO3 WC O4C double 2.040 0.020 2.040 0.020 -WO3 O WC double 2.040 0.020 2.040 0.020 -WO3 O2C WC double 2.040 0.020 2.040 0.020 +WO3 WA O1A DOUB 1.74 0.03 1.74 0.03 +WO3 WA O3A DOUB 1.74 0.03 1.74 0.03 +WO3 WA O3C DOUB 1.74 0.03 1.74 0.03 +WO3 WA O4A DOUB 1.74 0.03 1.74 0.03 +WO3 WA O DOUB 1.74 0.03 1.74 0.03 +WO3 WA O2A DOUB 1.74 0.03 1.74 0.03 +WO3 WB O1B DOUB 1.74 0.03 1.74 0.03 +WO3 WB O3B DOUB 1.74 0.03 1.74 0.03 +WO3 WB O3A DOUB 1.74 0.03 1.74 0.03 +WO3 WB O4B DOUB 1.74 0.03 1.74 0.03 +WO3 WB O DOUB 1.74 0.03 1.74 0.03 +WO3 WB O2B DOUB 1.74 0.03 1.74 0.03 +WO3 WC O1C DOUB 1.74 0.03 1.74 0.03 +WO3 WC O3B DOUB 1.74 0.03 1.74 0.03 +WO3 WC O3C DOUB 1.74 0.03 1.74 0.03 +WO3 WC O4C DOUB 1.74 0.03 1.74 0.03 +WO3 WC O DOUB 1.74 0.03 1.74 0.03 +WO3 WC O2C DOUB 1.74 0.03 1.74 0.03 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WO3 acedrg 311 'dictionary generator' +WO3 'acedrg_database' 12 'data source' +WO3 rdkit 2019.09.1 'Chemoinformatics tool' +WO3 metalCoord 0.1.63 'metal coordination analysis' +WO3 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -97,92 +83,48 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -WO3 O4C WC O 90.000 3.000 -WO3 O4C WC O1C 90.000 3.000 -WO3 O4C WC O2C 90.000 3.000 -WO3 O4C WC O3C 180.000 3.000 -WO3 O4C WC O3B 90.000 3.000 -WO3 O WC O1C 144.000 3.000 -WO3 O WC O2C 72.000 3.000 -WO3 O1C WC O2C 144.000 3.000 -WO3 O WC O3C 90.000 3.000 -WO3 O1C WC O3C 90.000 3.000 -WO3 O2C WC O3C 90.000 3.000 -WO3 O WC O3B 72.000 3.000 -WO3 O1C WC O3B 72.000 3.000 -WO3 O2C WC O3B 144.000 3.000 -WO3 O3C WC O3B 90.000 3.000 -WO3 WC O WA 120.000 3.000 -WO3 WC O WB 120.000 3.000 -WO3 WA O WB 120.000 3.000 -WO3 WC O3C WA 120.000 3.000 -WO3 O3C WA O4A 90.000 3.000 -WO3 O3C WA O2A 180.000 3.000 -WO3 O3C WA O1A 90.000 3.000 -WO3 O3C WA O 90.000 3.000 -WO3 O3C WA O3A 90.000 3.000 -WO3 O4A WA O2A 90.000 3.000 -WO3 O4A WA O1A 90.000 3.000 -WO3 O2A WA O1A 90.000 3.000 -WO3 O WA O3A 90.000 3.000 -WO3 O4A WA O 90.000 3.000 -WO3 O2A WA O 90.000 3.000 -WO3 O1A WA O 180.000 3.000 -WO3 O4A WA O3A 180.000 3.000 -WO3 O2A WA O3A 90.000 3.000 -WO3 O1A WA O3A 90.000 3.000 -WO3 WC O3B WB 120.000 3.000 -WO3 O3B WB O3A 90.000 3.000 -WO3 O3B WB O1B 90.000 3.000 -WO3 O3B WB O2B 90.000 3.000 -WO3 O3B WB O4B 180.000 3.000 -WO3 O3B WB O 90.000 3.000 -WO3 O3A WB O1B 90.000 3.000 -WO3 O3A WB O2B 180.000 3.000 -WO3 O1B WB O2B 90.000 3.000 -WO3 O3A WB O4B 90.000 3.000 -WO3 O1B WB O4B 90.000 3.000 -WO3 O2B WB O4B 90.000 3.000 -WO3 O3A WB O 90.000 3.000 -WO3 O1B WB O 180.000 3.000 -WO3 O2B WB O 90.000 3.000 -WO3 O4B WB O 90.000 3.000 -WO3 WB O3A WA 120.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -WO3 var_1 WA O WC O3B 0.000 20.000 1 -WO3 var_2 WA O3C WC O 0.000 20.000 1 -WO3 var_3 WC O3C WA O4A 0.000 20.000 1 -WO3 var_4 WC O WA O3A 0.000 20.000 1 -WO3 var_5 WB O3A WA O 0.000 20.000 1 -WO3 var_6 WB O3B WC O 0.000 20.000 1 -WO3 var_7 WC O3B WB O3A 0.000 20.000 1 -WO3 var_8 WC O WB O3B 0.000 20.000 1 -WO3 var_9 WA O3A WB O3B 0.000 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -WO3 chir_01 O WA WB WC positiv . . . . . -WO3 chir_02 WA O4A O3A O3C cross4 O O2A O1A . . -WO3 chir_03 WB O3B O4B O3A cross4 O1B O2B O . . -WO3 chir_04 WC O4C O3C O cross5 O2C . O1C O3B . +WO3 O1A WA O3A 89.68 7.0 +WO3 O1A WA O3C 89.68 7.0 +WO3 O1A WA O4A 89.68 7.0 +WO3 O1A WA O 168.94 8.32 +WO3 O1A WA O2A 89.68 7.0 +WO3 O3A WA O3C 89.68 7.0 +WO3 O3A WA O4A 168.94 8.32 +WO3 O3A WA O 89.68 7.0 +WO3 O3A WA O2A 89.68 7.0 +WO3 O3C WA O4A 89.68 7.0 +WO3 O3C WA O 89.68 7.0 +WO3 O3C WA O2A 168.32 7.43 +WO3 O4A WA O 89.68 7.0 +WO3 O4A WA O2A 89.68 7.0 +WO3 O WA O2A 89.68 7.0 +WO3 O1B WB O3B 89.68 7.0 +WO3 O1B WB O3A 89.68 7.0 +WO3 O1B WB O4B 89.68 7.0 +WO3 O1B WB O 168.94 8.32 +WO3 O1B WB O2B 89.68 7.0 +WO3 O3B WB O3A 89.68 7.0 +WO3 O3B WB O4B 168.94 8.32 +WO3 O3B WB O 89.68 7.0 +WO3 O3B WB O2B 89.68 7.0 +WO3 O3A WB O4B 89.68 7.0 +WO3 O3A WB O 89.68 7.0 +WO3 O3A WB O2B 168.32 7.43 +WO3 O4B WB O 89.68 7.0 +WO3 O4B WB O2B 89.68 7.0 +WO3 O WB O2B 89.68 7.0 +WO3 O1C WC O3B 89.68 7.0 +WO3 O1C WC O3C 89.68 7.0 +WO3 O1C WC O4C 89.68 7.0 +WO3 O1C WC O 168.94 8.32 +WO3 O1C WC O2C 89.68 7.0 +WO3 O3B WC O3C 89.68 7.0 +WO3 O3B WC O4C 89.68 7.0 +WO3 O3B WC O 89.68 7.0 +WO3 O3B WC O2C 168.94 8.32 +WO3 O3C WC O4C 168.32 7.43 +WO3 O3C WC O 89.68 7.0 +WO3 O3C WC O2C 89.68 7.0 +WO3 O4C WC O 89.68 7.0 +WO3 O4C WC O2C 89.68 7.0 +WO3 O WC O2C 89.68 7.0 diff --git a/w/WO4.cif b/w/WO4.cif index bdec17338..3d0695f8a 100644 --- a/w/WO4.cif +++ b/w/WO4.cif @@ -7,35 +7,24 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -WO4 WO4 'TUNGSTATE(VI)ION ' NON-POLYMER 5 5 . +WO4 WO4 TUNGSTATE(VI)ION NON-POLYMER 4 0 . data_comp_WO4 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -WO4 O4 O O -1.000 0.000 0.000 0.000 -WO4 W W W 0.000 -1.839 0.000 -0.394 -WO4 O1 O O 0.000 -2.267 -1.536 -1.392 -WO4 O2 O O 0.000 -2.267 1.536 -1.392 -WO4 O3 O O -1.000 -2.824 0.000 1.209 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -WO4 O4 n/a W START -WO4 W O4 O3 . -WO4 O1 W . . -WO4 O2 W . . -WO4 O3 W . END +WO4 W W W W 0.00 7.645 23.350 15.130 +WO4 O1 O1 O O -2.00 6.279 23.470 16.201 +WO4 O2 O2 O O -2.00 8.335 24.707 15.973 +WO4 O3 O3 O O -1 8.364 22.270 16.289 +WO4 O4 O4 O O -1 9.130 23.247 14.228 loop_ _chem_comp_bond.comp_id @@ -46,10 +35,21 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -WO4 O1 W double 2.040 0.020 2.040 0.020 -WO4 O2 W double 2.040 0.020 2.040 0.020 -WO4 O3 W single 2.040 0.020 2.040 0.020 -WO4 W O4 single 2.040 0.020 2.040 0.020 +WO4 W O1 DOUB 1.74 0.03 1.74 0.03 +WO4 W O2 DOUB 1.74 0.03 1.74 0.03 +WO4 W O3 SING 1.74 0.03 1.74 0.03 +WO4 W O4 SING 1.74 0.03 1.74 0.03 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WO4 acedrg 311 'dictionary generator' +WO4 'acedrg_database' 12 'data source' +WO4 rdkit 2019.09.1 'Chemoinformatics tool' +WO4 metalCoord 0.1.63 'metal coordination analysis' +WO4 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -58,19 +58,9 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -WO4 O4 W O1 109.468 3.000 -WO4 O4 W O2 109.468 3.000 -WO4 O4 W O3 109.477 3.000 -WO4 O1 W O2 109.477 3.000 -WO4 O1 W O3 109.468 3.000 -WO4 O2 W O3 109.468 3.000 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -WO4 chir_01 W O4 O1 O2 both +WO4 O3 W O4 89.68 7.0 +WO4 O3 W O1 89.68 7.0 +WO4 O3 W O2 89.68 7.0 +WO4 O4 W O1 168.94 8.32 +WO4 O4 W O2 89.68 7.0 +WO4 O1 W O2 89.68 7.0 diff --git a/w/WO5.cif b/w/WO5.cif index 8d0663403..3eba922b5 100644 --- a/w/WO5.cif +++ b/w/WO5.cif @@ -7,29 +7,30 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -WO5 WO5 'TUNGSTATE(VI) ION ' NON-POLYMER 11 6 . +WO5 WO5 "TUNGSTATE(VI) ION" NON-POLYMER 10 5 . data_comp_WO5 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -WO5 O5 O OH1 0.000 0.000 0.000 0.000 -WO5 H5 H H 0.000 0.058 0.836 0.434 -WO5 W W W 0.000 -1.764 -0.959 0.071 -WO5 O4 O OH1 0.000 -0.988 -2.466 -1.007 -WO5 H4 H H 0.000 -0.085 -2.393 -1.270 -WO5 O2 O OH1 0.000 -2.333 -0.041 -1.623 -WO5 H2 H H 0.000 -1.721 0.558 -2.019 -WO5 O3 O OH1 0.000 -2.541 0.548 1.150 -WO5 H3 H H 0.000 -1.974 1.274 1.354 -WO5 O1 O OH1 0.000 -1.195 -1.877 1.765 -WO5 H1 H H 0.000 -0.337 -1.676 2.102 +WO5 W W W W 5.00 11.494 28.494 9.911 +WO5 O1 O1 O O -1 12.651 28.510 8.639 +WO5 O2 O2 O O -1 10.772 28.406 11.477 +WO5 O3 O3 O O -1 10.023 28.871 8.900 +WO5 O4 O4 O O -1 11.466 26.776 9.789 +WO5 O5 O5 O O -1 11.960 30.109 10.278 +WO5 H1 H1 H H 0 12.254 28.351 7.886 +WO5 H2 H2 H H 0 10.069 27.900 11.459 +WO5 H3 H3 H H 0 9.304 28.759 9.369 +WO5 H4 H4 H H 0 10.664 26.514 9.593 +WO5 H5 H5 H H 0 11.298 30.644 10.120 loop_ _chem_comp_tree.comp_id @@ -37,37 +38,53 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -WO5 O5 n/a W START -WO5 H5 O5 . . -WO5 W O5 O1 . -WO5 O4 W H4 . -WO5 H4 O4 . . -WO5 O2 W H2 . -WO5 H2 O2 . . -WO5 O3 W H3 . -WO5 H3 O3 . . -WO5 O1 W H1 . -WO5 H1 O1 . END +WO5 O5 n/a W START +WO5 H5 O5 . . +WO5 W O5 O1 . +WO5 O4 W H4 . +WO5 H4 O4 . . +WO5 O2 W H2 . +WO5 H2 O2 . . +WO5 O3 W H3 . +WO5 H3 O3 . . +WO5 O1 W H1 . +WO5 H1 O1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +WO5 O1 O(H) +WO5 O2 O(H) +WO5 O3 O(H) +WO5 O4 O(H) +WO5 O5 O(H) +WO5 H1 H(O) +WO5 H2 H(O) +WO5 H3 H(O) +WO5 H4 H(O) +WO5 H5 H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -WO5 O1 W single 2.234 0.020 2.234 0.020 -WO5 O2 W single 2.234 0.020 2.234 0.020 -WO5 O3 W single 2.234 0.020 2.234 0.020 -WO5 O4 W single 2.234 0.020 2.234 0.020 -WO5 W O5 single 2.234 0.020 2.234 0.020 -WO5 H1 O1 single 0.970 0.012 0.967 0.020 -WO5 H2 O2 single 0.970 0.012 0.967 0.020 -WO5 H3 O3 single 0.970 0.012 0.967 0.020 -WO5 H4 O4 single 0.970 0.012 0.967 0.020 -WO5 H5 O5 single 0.970 0.012 0.967 0.020 +WO5 W O1 SINGLE n 1.72 0.05 1.72 0.05 +WO5 W O2 SINGLE n 1.72 0.05 1.72 0.05 +WO5 W O3 SINGLE n 1.79 0.17 1.79 0.17 +WO5 W O4 SINGLE n 1.72 0.05 1.72 0.05 +WO5 W O5 SINGLE n 1.72 0.05 1.72 0.05 +WO5 O1 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +WO5 O2 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +WO5 O3 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +WO5 O4 H4 SINGLE n 0.972 0.0180 0.866 0.0200 +WO5 O5 H5 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -76,49 +93,29 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -WO5 H5 O5 W 120.000 3.000 -WO5 O5 W O4 90.000 3.000 -WO5 O5 W O2 90.000 3.000 -WO5 O5 W O3 90.000 3.000 -WO5 O5 W O1 90.000 3.000 -WO5 O4 W O2 90.000 3.000 -WO5 O4 W O3 180.000 3.000 -WO5 O2 W O3 90.000 3.000 -WO5 O4 W O1 90.000 3.000 -WO5 O2 W O1 180.000 3.000 -WO5 O3 W O1 90.000 3.000 -WO5 W O4 H4 120.000 3.000 -WO5 W O2 H2 120.000 3.000 -WO5 W O3 H3 120.000 3.000 -WO5 W O1 H1 120.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -WO5 var_1 H5 O5 W O3 0.000 20.000 1 -WO5 var_2 H4 O4 W O5 0.000 20.000 1 -WO5 var_3 H2 O2 W O5 0.000 20.000 1 -WO5 var_4 H3 O3 W O5 0.000 20.000 1 -WO5 var_5 H1 O1 W O5 0.000 20.000 1 +WO5 W O1 H1 109.47 5.0 +WO5 W O2 H2 109.47 5.0 +WO5 W O3 H3 109.47 5.0 +WO5 W O4 H4 109.47 5.0 +WO5 W O5 H5 109.47 5.0 +WO5 O1 W O3 96.8 7.18 +WO5 O1 W O4 88.84 6.55 +WO5 O1 W O5 88.84 6.55 +WO5 O1 W O2 161.39 6.78 +WO5 O3 W O4 96.8 7.18 +WO5 O3 W O5 96.8 7.18 +WO5 O3 W O2 96.8 7.18 +WO5 O4 W O5 161.39 6.78 +WO5 O4 W O2 88.84 6.55 +WO5 O5 W O2 88.84 6.55 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -WO5 chir_01 W O5 . O3 cross4 O1 O4 O2 . . +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WO5 acedrg 311 'dictionary generator' +WO5 'acedrg_database' 12 'data source' +WO5 rdkit 2019.09.1 'Chemoinformatics tool' +WO5 servalcat 0.4.93 'optimization tool' +WO5 metalCoord 0.1.63 'metal coordination analysis' diff --git a/w/WO6.cif b/w/WO6.cif index c9fb0f03b..16bf55d18 100644 --- a/w/WO6.cif +++ b/w/WO6.cif @@ -7,35 +7,24 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -WO6 WO6 'trioxido(oxo)tungsten ' NON-POLYMER 5 5 . +WO6 WO6 trioxido(oxo)tungsten NON-POLYMER 4 0 . data_comp_WO6 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -WO6 O4 O O -1.000 0.000 0.000 0.000 -WO6 W W W 0.000 -1.733 0.000 -0.886 -WO6 O1 O O 0.000 -2.727 1.589 -0.364 -WO6 O2 O O -1.000 -2.727 -1.589 -0.364 -WO6 O3 O O -1.000 -1.476 0.000 -2.814 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -WO6 O4 n/a W START -WO6 W O4 O3 . -WO6 O1 W . . -WO6 O2 W . . -WO6 O3 W . END +WO6 W W W W 0.00 12.454 30.373 39.813 +WO6 O1 O1 O O -2.00 12.045 30.336 37.957 +WO6 O2 O2 O O -1 12.603 32.038 40.123 +WO6 O3 O3 O O -1 14.227 29.882 39.339 +WO6 O4 O4 O O -1 10.607 30.058 40.132 loop_ _chem_comp_bond.comp_id @@ -46,10 +35,21 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -WO6 O2 W single 2.040 0.020 2.040 0.020 -WO6 O1 W double 2.040 0.020 2.040 0.020 -WO6 O3 W single 2.040 0.020 2.040 0.020 -WO6 W O4 single 2.040 0.020 2.040 0.020 +WO6 W O2 SING 1.7 0.06 1.7 0.06 +WO6 W O1 DOUB 1.9 0.03 1.9 0.03 +WO6 O3 W SING 1.9 0.03 1.9 0.03 +WO6 O4 W SING 1.9 0.03 1.9 0.03 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WO6 acedrg 311 'dictionary generator' +WO6 'acedrg_database' 12 'data source' +WO6 rdkit 2019.09.1 'Chemoinformatics tool' +WO6 metalCoord 0.1.63 'metal coordination analysis' +WO6 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -58,19 +58,9 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -WO6 O4 W O1 109.457 3.000 -WO6 O4 W O2 109.457 3.000 -WO6 O4 W O3 109.500 3.000 -WO6 O1 W O2 109.500 3.000 -WO6 O1 W O3 109.457 3.000 -WO6 O2 W O3 109.457 3.000 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -WO6 chir_01 W O4 O1 O2 both +WO6 O1 W O3 87.25 2.86 +WO6 O1 W O4 87.25 2.86 +WO6 O1 W O2 102.46 2.86 +WO6 O3 W O4 154.81 5.33 +WO6 O3 W O2 102.46 2.86 +WO6 O4 W O2 102.46 2.86 diff --git a/w/WPC.cif b/w/WPC.cif new file mode 100644 index 000000000..09c5ece7f --- /dev/null +++ b/w/WPC.cif @@ -0,0 +1,571 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +WPC WPC "[29H,31H-phthalocyaninato(2-)-kappa~4~N~29~,N~30~,N~31~,N~32~]iron" NON-POLYMER 56 40 . + +data_comp_WPC +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +WPC FE FE FE FE 2.00 65.286 -55.293 -8.768 +WPC C24 C24 C CR16 0 69.160 -51.308 -9.096 +WPC C23 C23 C CR16 0 70.499 -51.301 -9.431 +WPC C22 C22 C CR16 0 71.169 -52.477 -9.773 +WPC C21 C21 C CR16 0 70.521 -53.695 -9.790 +WPC C6 C6 C CR56 0 68.503 -52.533 -9.112 +WPC C7 C7 C CR5 0 67.147 -52.924 -8.830 +WPC N3 N3 N N 0 66.167 -52.047 -8.455 +WPC C4 C4 C CR5 0 64.868 -52.370 -8.172 +WPC C1 C1 C CR56 0 63.875 -51.407 -7.775 +WPC C25 C25 C CR16 0 63.912 -50.030 -7.579 +WPC C26 C26 C CR16 0 62.742 -49.413 -7.188 +WPC C27 C27 C CR16 0 61.565 -50.139 -6.996 +WPC C28 C28 C CR16 0 61.524 -51.505 -7.190 +WPC C2 C2 C CR56 0 62.701 -52.131 -7.584 +WPC N2 N2 N NRD5 -1 67.012 -54.244 -8.993 +WPC N6 N6 N NRD5 -1 63.588 -56.358 -8.435 +WPC N4 N4 N NRD5 1 66.275 -57.013 -9.211 +WPC N1 N1 N NRD5 1 64.325 -53.590 -8.216 +WPC C3 C3 C CR5 0 63.036 -53.500 -7.874 +WPC N7 N7 N N 0 62.141 -54.532 -7.799 +WPC C16 C16 C CR5 0 62.411 -55.848 -8.059 +WPC C5 C5 C CR56 0 69.171 -53.706 -9.454 +WPC C8 C8 C CR5 0 68.191 -54.755 -9.362 +WPC N5 N5 N N 0 68.460 -56.071 -9.625 +WPC C11 C11 C CR5 0 67.566 -57.103 -9.548 +WPC C10 C10 C CR56 0 67.902 -58.473 -9.830 +WPC C20 C20 C CR16 0 69.081 -59.101 -10.217 +WPC C19 C19 C CR16 0 69.042 -60.467 -10.403 +WPC C18 C18 C CR16 0 67.865 -61.193 -10.212 +WPC C17 C17 C CR16 0 66.693 -60.575 -9.828 +WPC C9 C9 C CR56 0 66.729 -59.198 -9.638 +WPC C12 C12 C CR5 0 65.734 -58.234 -9.249 +WPC N8 N8 N N 0 64.434 -58.556 -8.969 +WPC C15 C15 C CR5 0 63.454 -57.679 -8.591 +WPC C14 C14 C CR56 0 62.101 -58.071 -8.301 +WPC C32 C32 C CR16 0 61.445 -59.298 -8.310 +WPC C13 C13 C CR56 0 61.432 -56.898 -7.960 +WPC C29 C29 C CR16 0 60.085 -56.911 -7.616 +WPC C30 C30 C CR16 0 59.438 -58.129 -7.627 +WPC C31 C31 C CR16 0 60.108 -59.305 -7.969 +WPC H1 H1 H H 0 68.712 -50.511 -8.866 +WPC H2 H2 H H 0 70.971 -50.485 -9.429 +WPC H3 H3 H H 0 72.084 -52.437 -9.996 +WPC H4 H4 H H 0 70.978 -54.486 -10.022 +WPC H5 H5 H H 0 64.704 -49.535 -7.707 +WPC H6 H6 H H 0 62.736 -48.481 -7.047 +WPC H7 H7 H H 0 60.783 -49.687 -6.729 +WPC H8 H8 H H 0 60.727 -51.991 -7.059 +WPC H9 H9 H H 0 69.879 -58.615 -10.348 +WPC H10 H10 H H 0 69.826 -60.920 -10.666 +WPC H11 H11 H H 0 67.872 -62.126 -10.348 +WPC H12 H12 H H 0 65.901 -61.070 -9.699 +WPC H13 H13 H H 0 61.893 -60.095 -8.540 +WPC H14 H14 H H 0 59.627 -56.119 -7.385 +WPC H15 H15 H H 0 58.524 -58.170 -7.398 +WPC H16 H16 H H 0 59.637 -60.122 -7.966 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +WPC C24 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +WPC C23 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +WPC C22 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +WPC C21 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +WPC C6 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|H<1>} +WPC C7 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(NC[5a]){1|H<1>,1|N<2>,2|C<3>} +WPC N3 N(C[5a]C[5a,6a]N[5a])2 +WPC C4 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(NC[5a]){1|H<1>,1|N<2>,2|C<3>} +WPC C1 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|H<1>} +WPC C25 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +WPC C26 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +WPC C27 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +WPC C28 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +WPC C2 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|H<1>} +WPC N2 N[5a](C[5a]C[5a,6a]N)2{2|C<3>} +WPC N6 N[5a](C[5a]C[5a,6a]N)2{2|C<3>} +WPC N4 N[5a](C[5a]C[5a,6a]N)2{2|C<3>} +WPC N1 N[5a](C[5a]C[5a,6a]N)2{2|C<3>} +WPC C3 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(NC[5a]){1|H<1>,1|N<2>,2|C<3>} +WPC N7 N(C[5a]C[5a,6a]N[5a])2 +WPC C16 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(NC[5a]){1|H<1>,1|N<2>,2|C<3>} +WPC C5 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|H<1>} +WPC C8 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(NC[5a]){1|H<1>,1|N<2>,2|C<3>} +WPC N5 N(C[5a]C[5a,6a]N[5a])2 +WPC C11 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(NC[5a]){1|H<1>,1|N<2>,2|C<3>} +WPC C10 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|H<1>} +WPC C20 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +WPC C19 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +WPC C18 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +WPC C17 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +WPC C9 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|H<1>} +WPC C12 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(NC[5a]){1|H<1>,1|N<2>,2|C<3>} +WPC N8 N(C[5a]C[5a,6a]N[5a])2 +WPC C15 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(NC[5a]){1|H<1>,1|N<2>,2|C<3>} +WPC C14 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|H<1>} +WPC C32 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +WPC C13 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|H<1>} +WPC C29 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +WPC C30 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +WPC C31 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +WPC H1 H(C[6a]C[5a,6a]C[6a]) +WPC H2 H(C[6a]C[6a]2) +WPC H3 H(C[6a]C[6a]2) +WPC H4 H(C[6a]C[5a,6a]C[6a]) +WPC H5 H(C[6a]C[5a,6a]C[6a]) +WPC H6 H(C[6a]C[6a]2) +WPC H7 H(C[6a]C[6a]2) +WPC H8 H(C[6a]C[5a,6a]C[6a]) +WPC H9 H(C[6a]C[5a,6a]C[6a]) +WPC H10 H(C[6a]C[6a]2) +WPC H11 H(C[6a]C[6a]2) +WPC H12 H(C[6a]C[5a,6a]C[6a]) +WPC H13 H(C[6a]C[5a,6a]C[6a]) +WPC H14 H(C[6a]C[5a,6a]C[6a]) +WPC H15 H(C[6a]C[6a]2) +WPC H16 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +WPC N4 FE SINGLE n 2.04 0.09 2.04 0.09 +WPC N2 FE SINGLE n 2.04 0.09 2.04 0.09 +WPC FE N6 SINGLE n 2.04 0.09 2.04 0.09 +WPC FE N1 SINGLE n 2.04 0.09 2.04 0.09 +WPC C19 C18 DOUBLE y 1.395 0.0120 1.395 0.0120 +WPC C20 C19 SINGLE y 1.379 0.0113 1.379 0.0113 +WPC C18 C17 SINGLE y 1.379 0.0113 1.379 0.0113 +WPC C10 C20 DOUBLE y 1.391 0.0106 1.391 0.0106 +WPC C17 C9 DOUBLE y 1.391 0.0106 1.391 0.0106 +WPC C10 C9 SINGLE y 1.395 0.0122 1.395 0.0122 +WPC C11 C10 SINGLE y 1.440 0.0196 1.440 0.0196 +WPC C22 C21 DOUBLE y 1.379 0.0113 1.379 0.0113 +WPC C21 C5 SINGLE y 1.391 0.0106 1.391 0.0106 +WPC C23 C22 SINGLE y 1.395 0.0120 1.395 0.0120 +WPC C9 C12 SINGLE y 1.440 0.0196 1.440 0.0196 +WPC N5 C11 SINGLE n 1.360 0.0200 1.360 0.0200 +WPC C8 N5 DOUBLE n 1.360 0.0200 1.360 0.0200 +WPC C5 C8 SINGLE y 1.440 0.0196 1.440 0.0196 +WPC C6 C5 DOUBLE y 1.395 0.0122 1.395 0.0122 +WPC N4 C11 DOUBLE y 1.330 0.0200 1.330 0.0200 +WPC C24 C23 DOUBLE y 1.379 0.0113 1.379 0.0113 +WPC N2 C8 SINGLE y 1.330 0.0200 1.330 0.0200 +WPC N4 C12 SINGLE y 1.330 0.0200 1.330 0.0200 +WPC C12 N8 DOUBLE n 1.360 0.0200 1.360 0.0200 +WPC C24 C6 SINGLE y 1.391 0.0106 1.391 0.0106 +WPC C6 C7 SINGLE y 1.440 0.0196 1.440 0.0196 +WPC C7 N2 SINGLE y 1.330 0.0200 1.330 0.0200 +WPC C7 N3 DOUBLE n 1.360 0.0200 1.360 0.0200 +WPC N8 C15 SINGLE n 1.360 0.0200 1.360 0.0200 +WPC N3 C4 SINGLE n 1.360 0.0200 1.360 0.0200 +WPC N6 C15 SINGLE y 1.330 0.0200 1.330 0.0200 +WPC C15 C14 DOUBLE y 1.440 0.0196 1.440 0.0196 +WPC C14 C32 SINGLE y 1.391 0.0106 1.391 0.0106 +WPC C32 C31 DOUBLE y 1.379 0.0113 1.379 0.0113 +WPC C4 N1 DOUBLE y 1.330 0.0200 1.330 0.0200 +WPC C4 C1 SINGLE y 1.440 0.0196 1.440 0.0196 +WPC N6 C16 SINGLE y 1.330 0.0200 1.330 0.0200 +WPC N1 C3 SINGLE y 1.330 0.0200 1.330 0.0200 +WPC C14 C13 SINGLE y 1.395 0.0122 1.395 0.0122 +WPC C30 C31 SINGLE y 1.395 0.0120 1.395 0.0120 +WPC C16 C13 DOUBLE y 1.440 0.0196 1.440 0.0196 +WPC N7 C16 SINGLE n 1.360 0.0200 1.360 0.0200 +WPC C13 C29 SINGLE y 1.391 0.0106 1.391 0.0106 +WPC C3 N7 DOUBLE n 1.360 0.0200 1.360 0.0200 +WPC C2 C3 SINGLE y 1.440 0.0196 1.440 0.0196 +WPC C1 C25 DOUBLE y 1.391 0.0106 1.391 0.0106 +WPC C1 C2 SINGLE y 1.395 0.0122 1.395 0.0122 +WPC C25 C26 SINGLE y 1.379 0.0113 1.379 0.0113 +WPC C29 C30 DOUBLE y 1.379 0.0113 1.379 0.0113 +WPC C28 C2 DOUBLE y 1.391 0.0106 1.391 0.0106 +WPC C26 C27 DOUBLE y 1.395 0.0120 1.395 0.0120 +WPC C27 C28 SINGLE y 1.379 0.0113 1.379 0.0113 +WPC C24 H1 SINGLE n 1.085 0.0150 0.943 0.0168 +WPC C23 H2 SINGLE n 1.085 0.0150 0.943 0.0167 +WPC C22 H3 SINGLE n 1.085 0.0150 0.943 0.0167 +WPC C21 H4 SINGLE n 1.085 0.0150 0.943 0.0168 +WPC C25 H5 SINGLE n 1.085 0.0150 0.943 0.0168 +WPC C26 H6 SINGLE n 1.085 0.0150 0.943 0.0167 +WPC C27 H7 SINGLE n 1.085 0.0150 0.943 0.0167 +WPC C28 H8 SINGLE n 1.085 0.0150 0.943 0.0168 +WPC C20 H9 SINGLE n 1.085 0.0150 0.943 0.0168 +WPC C19 H10 SINGLE n 1.085 0.0150 0.943 0.0167 +WPC C18 H11 SINGLE n 1.085 0.0150 0.943 0.0167 +WPC C17 H12 SINGLE n 1.085 0.0150 0.943 0.0168 +WPC C32 H13 SINGLE n 1.085 0.0150 0.943 0.0168 +WPC C29 H14 SINGLE n 1.085 0.0150 0.943 0.0168 +WPC C30 H15 SINGLE n 1.085 0.0150 0.943 0.0167 +WPC C31 H16 SINGLE n 1.085 0.0150 0.943 0.0167 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +WPC FE N4 C11 126.8380 5.0 +WPC FE N4 C12 126.8380 5.0 +WPC FE N2 C8 126.8380 5.0 +WPC FE N2 C7 126.8380 5.0 +WPC FE N6 C15 126.8380 5.0 +WPC FE N6 C16 126.8380 5.0 +WPC FE N1 C4 126.8380 5.0 +WPC FE N1 C3 126.8380 5.0 +WPC C23 C24 C6 117.459 1.50 +WPC C23 C24 H1 121.048 1.50 +WPC C6 C24 H1 121.493 1.50 +WPC C22 C23 C24 121.275 1.50 +WPC C22 C23 H2 119.322 1.50 +WPC C24 C23 H2 119.399 1.50 +WPC C21 C22 C23 121.275 1.50 +WPC C21 C22 H3 119.399 1.50 +WPC C23 C22 H3 119.322 1.50 +WPC C22 C21 C5 117.459 1.50 +WPC C22 C21 H4 121.048 1.50 +WPC C5 C21 H4 121.493 1.50 +WPC C5 C6 C24 121.271 1.50 +WPC C5 C6 C7 106.897 3.00 +WPC C24 C6 C7 131.832 3.00 +WPC C6 C7 N2 109.941 1.50 +WPC C6 C7 N3 123.866 3.00 +WPC N2 C7 N3 126.194 3.00 +WPC C7 N3 C4 123.123 3.00 +WPC N3 C4 N1 126.194 3.00 +WPC N3 C4 C1 123.866 3.00 +WPC N1 C4 C1 109.941 1.50 +WPC C4 C1 C25 131.832 3.00 +WPC C4 C1 C2 106.897 3.00 +WPC C25 C1 C2 121.271 1.50 +WPC C1 C25 C26 117.459 1.50 +WPC C1 C25 H5 121.493 1.50 +WPC C26 C25 H5 121.048 1.50 +WPC C25 C26 C27 121.275 1.50 +WPC C25 C26 H6 119.399 1.50 +WPC C27 C26 H6 119.322 1.50 +WPC C26 C27 C28 121.275 1.50 +WPC C26 C27 H7 119.322 1.50 +WPC C28 C27 H7 119.399 1.50 +WPC C2 C28 C27 117.459 1.50 +WPC C2 C28 H8 121.493 1.50 +WPC C27 C28 H8 121.048 1.50 +WPC C3 C2 C1 106.897 3.00 +WPC C3 C2 C28 131.832 3.00 +WPC C1 C2 C28 121.271 1.50 +WPC C8 N2 C7 106.324 3.00 +WPC C15 N6 C16 106.324 3.00 +WPC C11 N4 C12 106.324 3.00 +WPC C4 N1 C3 106.324 3.00 +WPC N1 C3 N7 126.194 3.00 +WPC N1 C3 C2 109.941 1.50 +WPC N7 C3 C2 123.866 3.00 +WPC C16 N7 C3 123.123 3.00 +WPC N6 C16 C13 109.941 1.50 +WPC N6 C16 N7 126.194 3.00 +WPC C13 C16 N7 123.866 3.00 +WPC C21 C5 C8 131.832 3.00 +WPC C21 C5 C6 121.271 1.50 +WPC C8 C5 C6 106.897 3.00 +WPC N5 C8 C5 123.866 3.00 +WPC N5 C8 N2 126.194 3.00 +WPC C5 C8 N2 109.941 1.50 +WPC C11 N5 C8 123.123 3.00 +WPC C10 C11 N5 123.866 3.00 +WPC C10 C11 N4 109.941 1.50 +WPC N5 C11 N4 126.194 3.00 +WPC C20 C10 C9 121.271 1.50 +WPC C20 C10 C11 131.832 3.00 +WPC C9 C10 C11 106.897 3.00 +WPC C19 C20 C10 117.459 1.50 +WPC C19 C20 H9 121.048 1.50 +WPC C10 C20 H9 121.493 1.50 +WPC C18 C19 C20 121.275 1.50 +WPC C18 C19 H10 119.322 1.50 +WPC C20 C19 H10 119.399 1.50 +WPC C19 C18 C17 121.275 1.50 +WPC C19 C18 H11 119.322 1.50 +WPC C17 C18 H11 119.399 1.50 +WPC C18 C17 C9 117.459 1.50 +WPC C18 C17 H12 121.048 1.50 +WPC C9 C17 H12 121.493 1.50 +WPC C17 C9 C10 121.271 1.50 +WPC C17 C9 C12 131.832 3.00 +WPC C10 C9 C12 106.897 3.00 +WPC C9 C12 N4 109.941 1.50 +WPC C9 C12 N8 123.866 3.00 +WPC N4 C12 N8 126.194 3.00 +WPC C12 N8 C15 123.123 3.00 +WPC N8 C15 N6 126.194 3.00 +WPC N8 C15 C14 123.866 3.00 +WPC N6 C15 C14 109.941 1.50 +WPC C15 C14 C32 131.832 3.00 +WPC C15 C14 C13 106.897 3.00 +WPC C32 C14 C13 121.271 1.50 +WPC C14 C32 C31 117.459 1.50 +WPC C14 C32 H13 121.493 1.50 +WPC C31 C32 H13 121.048 1.50 +WPC C14 C13 C16 106.897 3.00 +WPC C14 C13 C29 121.271 1.50 +WPC C16 C13 C29 131.832 3.00 +WPC C13 C29 C30 117.459 1.50 +WPC C13 C29 H14 121.493 1.50 +WPC C30 C29 H14 121.048 1.50 +WPC C31 C30 C29 121.275 1.50 +WPC C31 C30 H15 119.322 1.50 +WPC C29 C30 H15 119.399 1.50 +WPC C32 C31 C30 121.275 1.50 +WPC C32 C31 H16 119.399 1.50 +WPC C30 C31 H16 119.322 1.50 +WPC N4 FE N6 89.77 6.92 +WPC N4 FE N1 172.48 12.51 +WPC N4 FE N2 89.77 6.92 +WPC N6 FE N1 89.77 6.92 +WPC N6 FE N2 172.48 12.51 +WPC N1 FE N2 89.77 6.92 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +WPC const_0 C22 C23 C24 C6 0.000 0.0 1 +WPC const_1 C23 C24 C6 C5 0.000 0.0 1 +WPC const_2 C25 C26 C27 C28 0.000 0.0 1 +WPC const_3 C26 C27 C28 C2 0.000 0.0 1 +WPC const_4 C3 C2 C28 C27 180.000 0.0 1 +WPC const_5 C1 C2 C3 N7 180.000 0.0 1 +WPC const_6 N5 C8 N2 C7 180.000 0.0 1 +WPC const_7 N7 C16 N6 C15 180.000 0.0 1 +WPC const_8 N8 C15 N6 C16 180.000 0.0 1 +WPC const_9 N5 C11 N4 C12 180.000 0.0 1 +WPC const_10 N8 C12 N4 C11 180.000 0.0 1 +WPC const_11 N7 C3 N1 C4 180.000 0.0 1 +WPC sp2_sp2_1 N1 C3 N7 C16 180.000 5.0 2 +WPC sp2_sp2_2 N6 C16 N7 C3 180.000 5.0 2 +WPC const_12 C21 C22 C23 C24 0.000 0.0 1 +WPC const_13 C14 C13 C16 N7 180.000 0.0 1 +WPC const_14 C21 C5 C8 N5 0.000 0.0 1 +WPC sp2_sp2_3 C5 C8 N5 C11 180.000 5.0 2 +WPC sp2_sp2_4 C10 C11 N5 C8 180.000 5.0 2 +WPC const_15 C20 C10 C11 N5 0.000 0.0 1 +WPC const_16 C9 C10 C20 C19 0.000 0.0 1 +WPC const_17 C20 C10 C9 C17 0.000 0.0 1 +WPC const_18 C18 C19 C20 C10 0.000 0.0 1 +WPC const_19 C17 C18 C19 C20 0.000 0.0 1 +WPC const_20 C9 C17 C18 C19 0.000 0.0 1 +WPC const_21 C18 C17 C9 C10 0.000 0.0 1 +WPC const_22 C5 C21 C22 C23 0.000 0.0 1 +WPC const_23 N8 C12 C9 C17 0.000 0.0 1 +WPC sp2_sp2_5 C9 C12 N8 C15 180.000 5.0 2 +WPC sp2_sp2_6 N6 C15 N8 C12 180.000 5.0 2 +WPC const_24 C32 C14 C15 N8 0.000 0.0 1 +WPC const_25 C15 C14 C32 C31 180.000 0.0 1 +WPC const_26 C16 C13 C14 C15 0.000 0.0 1 +WPC const_27 C30 C31 C32 C14 0.000 0.0 1 +WPC const_28 C14 C13 C29 C30 0.000 0.0 1 +WPC const_29 C13 C29 C30 C31 0.000 0.0 1 +WPC const_30 C29 C30 C31 C32 0.000 0.0 1 +WPC const_31 C22 C21 C5 C8 180.000 0.0 1 +WPC const_32 C21 C5 C6 C24 0.000 0.0 1 +WPC const_33 C5 C6 C7 N3 180.000 0.0 1 +WPC const_34 N3 C7 N2 C8 180.000 0.0 1 +WPC sp2_sp2_7 C6 C7 N3 C4 180.000 5.0 2 +WPC sp2_sp2_8 N1 C4 N3 C7 180.000 5.0 2 +WPC const_35 N3 C4 N1 C3 180.000 0.0 1 +WPC const_36 C25 C1 C4 N3 0.000 0.0 1 +WPC const_37 C4 C1 C2 C3 0.000 0.0 1 +WPC const_38 C4 C1 C25 C26 180.000 0.0 1 +WPC const_39 C1 C25 C26 C27 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +WPC plan-9 FE 0.060 +WPC plan-9 N4 0.060 +WPC plan-9 C11 0.060 +WPC plan-9 C12 0.060 +WPC plan-10 FE 0.060 +WPC plan-10 N2 0.060 +WPC plan-10 C8 0.060 +WPC plan-10 C7 0.060 +WPC plan-11 FE 0.060 +WPC plan-11 N6 0.060 +WPC plan-11 C15 0.060 +WPC plan-11 C16 0.060 +WPC plan-12 FE 0.060 +WPC plan-12 N1 0.060 +WPC plan-12 C4 0.060 +WPC plan-12 C3 0.060 +WPC plan-1 C21 0.020 +WPC plan-1 C22 0.020 +WPC plan-1 C23 0.020 +WPC plan-1 C24 0.020 +WPC plan-1 C5 0.020 +WPC plan-1 C6 0.020 +WPC plan-1 C7 0.020 +WPC plan-1 C8 0.020 +WPC plan-1 H1 0.020 +WPC plan-1 H2 0.020 +WPC plan-1 H3 0.020 +WPC plan-1 H4 0.020 +WPC plan-2 C1 0.020 +WPC plan-2 C2 0.020 +WPC plan-2 C25 0.020 +WPC plan-2 C26 0.020 +WPC plan-2 C27 0.020 +WPC plan-2 C28 0.020 +WPC plan-2 C3 0.020 +WPC plan-2 C4 0.020 +WPC plan-2 H5 0.020 +WPC plan-2 H6 0.020 +WPC plan-2 H7 0.020 +WPC plan-2 H8 0.020 +WPC plan-3 C1 0.020 +WPC plan-3 C2 0.020 +WPC plan-3 C25 0.020 +WPC plan-3 C28 0.020 +WPC plan-3 C3 0.020 +WPC plan-3 C4 0.020 +WPC plan-3 N1 0.020 +WPC plan-3 N3 0.020 +WPC plan-3 N7 0.020 +WPC plan-4 C21 0.020 +WPC plan-4 C24 0.020 +WPC plan-4 C5 0.020 +WPC plan-4 C6 0.020 +WPC plan-4 C7 0.020 +WPC plan-4 C8 0.020 +WPC plan-4 N2 0.020 +WPC plan-4 N3 0.020 +WPC plan-4 N5 0.020 +WPC plan-5 C13 0.020 +WPC plan-5 C14 0.020 +WPC plan-5 C15 0.020 +WPC plan-5 C16 0.020 +WPC plan-5 C29 0.020 +WPC plan-5 C32 0.020 +WPC plan-5 N6 0.020 +WPC plan-5 N7 0.020 +WPC plan-5 N8 0.020 +WPC plan-6 C10 0.020 +WPC plan-6 C11 0.020 +WPC plan-6 C12 0.020 +WPC plan-6 C17 0.020 +WPC plan-6 C20 0.020 +WPC plan-6 C9 0.020 +WPC plan-6 N4 0.020 +WPC plan-6 N5 0.020 +WPC plan-6 N8 0.020 +WPC plan-7 C10 0.020 +WPC plan-7 C11 0.020 +WPC plan-7 C12 0.020 +WPC plan-7 C17 0.020 +WPC plan-7 C18 0.020 +WPC plan-7 C19 0.020 +WPC plan-7 C20 0.020 +WPC plan-7 C9 0.020 +WPC plan-7 H10 0.020 +WPC plan-7 H11 0.020 +WPC plan-7 H12 0.020 +WPC plan-7 H9 0.020 +WPC plan-8 C13 0.020 +WPC plan-8 C14 0.020 +WPC plan-8 C15 0.020 +WPC plan-8 C16 0.020 +WPC plan-8 C29 0.020 +WPC plan-8 C30 0.020 +WPC plan-8 C31 0.020 +WPC plan-8 C32 0.020 +WPC plan-8 H13 0.020 +WPC plan-8 H14 0.020 +WPC plan-8 H15 0.020 +WPC plan-8 H16 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +WPC ring-1 C24 YES +WPC ring-1 C23 YES +WPC ring-1 C22 YES +WPC ring-1 C21 YES +WPC ring-1 C6 YES +WPC ring-1 C5 YES +WPC ring-2 C1 YES +WPC ring-2 C25 YES +WPC ring-2 C26 YES +WPC ring-2 C27 YES +WPC ring-2 C28 YES +WPC ring-2 C2 YES +WPC ring-3 C4 YES +WPC ring-3 C1 YES +WPC ring-3 C2 YES +WPC ring-3 N1 YES +WPC ring-3 C3 YES +WPC ring-4 C6 YES +WPC ring-4 C7 YES +WPC ring-4 N2 YES +WPC ring-4 C5 YES +WPC ring-4 C8 YES +WPC ring-5 N6 YES +WPC ring-5 C16 YES +WPC ring-5 C15 YES +WPC ring-5 C14 YES +WPC ring-5 C13 YES +WPC ring-6 N4 YES +WPC ring-6 C11 YES +WPC ring-6 C10 YES +WPC ring-6 C9 YES +WPC ring-6 C12 YES +WPC ring-7 C10 YES +WPC ring-7 C20 YES +WPC ring-7 C19 YES +WPC ring-7 C18 YES +WPC ring-7 C17 YES +WPC ring-7 C9 YES +WPC ring-8 C14 YES +WPC ring-8 C32 YES +WPC ring-8 C13 YES +WPC ring-8 C29 YES +WPC ring-8 C30 YES +WPC ring-8 C31 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WPC acedrg 311 'dictionary generator' +WPC 'acedrg_database' 12 'data source' +WPC rdkit 2019.09.1 'Chemoinformatics tool' +WPC servalcat 0.4.93 'optimization tool' +WPC metalCoord 0.1.63 'metal coordination analysis' diff --git a/w/WRK.cif b/w/WRK.cif new file mode 100644 index 000000000..a2720355a --- /dev/null +++ b/w/WRK.cif @@ -0,0 +1,719 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +WRK WRK . NON-POLYMER 91 52 . + +data_comp_WRK +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +WRK FE FE FE FE 2.00 35.193 3.755 10.074 +WRK CHA CHA C C1 0 38.132 2.077 11.313 +WRK CHB CHB C C1 0 37.051 4.795 7.484 +WRK CHC CHC C C1 0 32.704 5.939 9.485 +WRK CHD CHD C C1 0 33.859 3.370 13.427 +WRK C1A C1A C CR5 0 38.353 2.792 10.102 +WRK C2A C2A C CR5 0 39.490 2.891 9.330 +WRK C3A C3A C CR5 0 39.176 3.659 8.235 +WRK C4A C4A C CR5 0 37.853 4.024 8.352 +WRK CMA CMA C CH3 0 40.123 4.057 7.133 +WRK CAA CAA C CH2 0 40.824 2.265 9.649 +WRK CBA CBA C CH2 0 41.105 0.924 8.973 +WRK CGA CGA C C 0 39.934 -0.053 8.890 +WRK O1A O1A O OC -1 39.699 -0.774 9.882 +WRK O2A O2A O O 0 39.270 -0.082 7.831 +WRK C1B C1B C CR5 0 35.770 5.394 7.656 +WRK C2B C2B C CR5 0 35.134 6.264 6.769 +WRK C3B C3B C CR5 0 33.873 6.621 7.336 +WRK C4B C4B C CR5 0 33.794 5.929 8.547 +WRK CMB CMB C CH3 0 35.694 6.774 5.469 +WRK CAB CAB C C1 0 32.796 7.522 6.817 +WRK CBB CBB C C2 0 32.564 8.143 5.680 +WRK C1C C1C C CR5 0 32.565 5.434 10.798 +WRK C2C C2C C CR5 0 31.610 5.742 11.768 +WRK C3C C3C C CR5 0 31.933 4.999 12.950 +WRK C4C C4C C CR5 0 33.101 4.304 12.638 +WRK CMC CMC C CH3 0 30.443 6.676 11.601 +WRK CAC CAC C C1 0 31.268 4.913 14.281 +WRK CBC CBC C C2 0 30.208 5.469 14.826 +WRK C1D C1D C CR5 0 34.998 2.709 12.990 +WRK C2D C2D C CR5 0 34.984 1.269 12.830 +WRK C3D C3D C CR5 0 36.164 0.904 12.241 +WRK C4D C4D C CR5 0 36.941 2.116 12.027 +WRK CMD CMD C CH3 0 33.868 0.366 13.287 +WRK CAD CAD C CH2 0 36.630 -0.496 11.925 +WRK CBD CBD C CH2 0 36.128 -1.086 10.608 +WRK CGD CGD C C 0 35.449 -2.449 10.718 +WRK O1D O1D O OC -1 36.174 -3.466 10.737 +WRK O2D O2D O O 0 34.202 -2.478 10.784 +WRK NA NA N NRD5 -1 37.346 3.457 9.457 +WRK NB NB N NRD5 1 34.952 5.172 8.720 +WRK NC NC N NRD5 -1 33.449 4.573 11.312 +WRK ND ND N NR5 1 36.129 3.219 12.339 +WRK O1 O1 O O 0 37.171 4.338 14.663 +WRK C40 C40 C CH2 0 36.538 4.630 12.370 +WRK C41 C41 C C 0 36.943 5.115 13.760 +WRK C43 C43 C CH2 0 37.077 6.616 13.986 +WRK C44 C44 C CR6 0 35.771 7.389 13.922 +WRK C45 C45 C CR16 0 35.517 8.292 12.897 +WRK C46 C46 C CR16 0 34.320 8.990 12.847 +WRK C47 C47 C CR16 0 33.364 8.795 13.814 +WRK C48 C48 C CR16 0 33.597 7.904 14.834 +WRK C49 C49 C CR16 0 34.792 7.204 14.889 +WRK H1 H1 H H 0 38.830 1.552 11.682 +WRK H2 H2 H H 0 37.422 4.887 6.619 +WRK H3 H3 H H 0 31.904 6.309 9.142 +WRK H4 H4 H H 0 33.599 3.197 14.321 +WRK H5 H5 H H 0 41.003 4.235 7.500 +WRK H6 H6 H H 0 39.800 4.859 6.693 +WRK H7 H7 H H 0 40.185 3.338 6.483 +WRK H8 H8 H H 0 41.542 2.891 9.408 +WRK H9 H9 H H 0 40.895 2.140 10.621 +WRK H10 H10 H H 0 41.425 1.098 8.058 +WRK H11 H11 H H 0 41.839 0.480 9.457 +WRK H13 H13 H H 0 36.663 6.759 5.492 +WRK H14 H14 H H 0 35.404 7.688 5.324 +WRK H15 H15 H H 0 35.380 6.217 4.738 +WRK H16 H16 H H 0 32.117 7.731 7.439 +WRK H17 H17 H H 0 31.809 8.703 5.600 +WRK H18 H18 H H 0 33.130 8.014 4.939 +WRK H19 H19 H H 0 29.665 6.309 12.048 +WRK H20 H20 H H 0 30.237 6.790 10.660 +WRK H21 H21 H H 0 30.660 7.540 11.989 +WRK H22 H22 H H 0 31.684 4.329 14.895 +WRK H23 H23 H H 0 29.964 5.242 15.708 +WRK H24 H24 H H 0 29.696 6.098 14.348 +WRK H25 H25 H H 0 33.477 0.708 14.107 +WRK H26 H26 H H 0 34.207 -0.527 13.458 +WRK H27 H27 H H 0 33.184 0.322 12.600 +WRK H28 H28 H H 0 37.611 -0.518 11.918 +WRK H29 H29 H H 0 36.363 -1.094 12.658 +WRK H30 H30 H H 0 35.492 -0.455 10.198 +WRK H31 H31 H H 0 36.892 -1.171 9.993 +WRK H33 H33 H H 0 35.806 5.184 12.047 +WRK H34 H34 H H 0 37.289 4.767 11.769 +WRK H35 H35 H H 0 37.699 6.980 13.321 +WRK H36 H36 H H 0 37.484 6.763 14.865 +WRK H37 H37 H H 0 36.168 8.433 12.229 +WRK H38 H38 H H 0 34.163 9.602 12.145 +WRK H39 H39 H H 0 32.550 9.271 13.779 +WRK H40 H40 H H 0 32.942 7.768 15.500 +WRK H41 H41 H H 0 34.944 6.594 15.593 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +WRK CHA C(C[5a]C[5a]N[5a])2(H) +WRK CHB C(C[5a]C[5a]N[5a])2(H) +WRK CHC C(C[5a]C[5a]N[5a])2(H) +WRK CHD C(C[5a]C[5a]N[5a])2(H) +WRK C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +WRK C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +WRK C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +WRK C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +WRK CMA C(C[5a]C[5a]2)(H)3 +WRK CAA C(C[5a]C[5a]2)(CCHH)(H)2 +WRK CBA C(CC[5a]HH)(COO)(H)2 +WRK CGA C(CCHH)(O)2 +WRK O1A O(CCO) +WRK O2A O(CCO) +WRK C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +WRK C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +WRK C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +WRK C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +WRK CMB C(C[5a]C[5a]2)(H)3 +WRK CAB C(C[5a]C[5a]2)(CHH)(H) +WRK CBB C(CC[5a]H)(H)2 +WRK C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +WRK C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +WRK C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +WRK C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +WRK CMC C(C[5a]C[5a]2)(H)3 +WRK CAC C(C[5a]C[5a]2)(CHH)(H) +WRK CBC C(CC[5a]H)(H)2 +WRK C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>} +WRK C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>} +WRK C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>,1|C<4>} +WRK C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>} +WRK CMD C(C[5a]C[5a]2)(H)3 +WRK CAD C(C[5a]C[5a]2)(CCHH)(H)2 +WRK CBD C(CC[5a]HH)(COO)(H)2 +WRK CGD C(CCHH)(O)2 +WRK O1D O(CCO) +WRK O2D O(CCO) +WRK NA N[5a](C[5a]C[5a]C)2{2|C<4>} +WRK NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +WRK NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +WRK ND N[5a](C[5a]C[5a]C)2(CCHH){2|C<4>} +WRK O1 O(CCC) +WRK C40 C(N[5a]C[5a]2)(CCO)(H)2 +WRK C41 C(CC[6a]HH)(CN[5a]HH)(O) +WRK C43 C(C[6a]C[6a]2)(CCO)(H)2 +WRK C44 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +WRK C45 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +WRK C46 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +WRK C47 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +WRK C48 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +WRK C49 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +WRK H1 H(CC[5a]2) +WRK H2 H(CC[5a]2) +WRK H3 H(CC[5a]2) +WRK H4 H(CC[5a]2) +WRK H5 H(CC[5a]HH) +WRK H6 H(CC[5a]HH) +WRK H7 H(CC[5a]HH) +WRK H8 H(CC[5a]CH) +WRK H9 H(CC[5a]CH) +WRK H10 H(CCCH) +WRK H11 H(CCCH) +WRK H13 H(CC[5a]HH) +WRK H14 H(CC[5a]HH) +WRK H15 H(CC[5a]HH) +WRK H16 H(CC[5a]C) +WRK H17 H(CCH) +WRK H18 H(CCH) +WRK H19 H(CC[5a]HH) +WRK H20 H(CC[5a]HH) +WRK H21 H(CC[5a]HH) +WRK H22 H(CC[5a]C) +WRK H23 H(CCH) +WRK H24 H(CCH) +WRK H25 H(CC[5a]HH) +WRK H26 H(CC[5a]HH) +WRK H27 H(CC[5a]HH) +WRK H28 H(CC[5a]CH) +WRK H29 H(CC[5a]CH) +WRK H30 H(CCCH) +WRK H31 H(CCCH) +WRK H33 H(CN[5a]CH) +WRK H34 H(CN[5a]CH) +WRK H35 H(CC[6a]CH) +WRK H36 H(CC[6a]CH) +WRK H37 H(C[6a]C[6a]2) +WRK H38 H(C[6a]C[6a]2) +WRK H39 H(C[6a]C[6a]2) +WRK H40 H(C[6a]C[6a]2) +WRK H41 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +WRK NB FE SINGLE n 2.06 0.12 2.06 0.12 +WRK NA FE SINGLE n 2.06 0.12 2.06 0.12 +WRK FE NC SINGLE n 2.06 0.12 2.06 0.12 +WRK C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +WRK CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +WRK C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 +WRK C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +WRK C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +WRK C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +WRK C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +WRK CGA O2A DOUBLE n 1.249 0.0161 1.249 0.0161 +WRK CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 +WRK CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +WRK C1B NB DOUBLE y 1.350 0.0200 1.350 0.0200 +WRK C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +WRK C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +WRK C4A NA SINGLE y 1.350 0.0200 1.350 0.0200 +WRK CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +WRK CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +WRK CGA O1A SINGLE n 1.249 0.0161 1.249 0.0161 +WRK C4B NB SINGLE y 1.388 0.0142 1.388 0.0142 +WRK CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +WRK C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +WRK C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +WRK CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +WRK C1A NA SINGLE y 1.350 0.0200 1.350 0.0200 +WRK CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +WRK C1C NC SINGLE y 1.350 0.0200 1.350 0.0200 +WRK C1C C2C DOUBLE y 1.379 0.0175 1.379 0.0175 +WRK C4C NC SINGLE y 1.388 0.0142 1.388 0.0142 +WRK CHA C4D SINGLE n 1.385 0.0149 1.385 0.0149 +WRK C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +WRK C2C C3C SINGLE y 1.401 0.0200 1.401 0.0200 +WRK CGD O2D DOUBLE n 1.249 0.0161 1.249 0.0161 +WRK CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +WRK CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +WRK C4D ND DOUBLE y 1.391 0.0162 1.391 0.0162 +WRK C3D C4D SINGLE y 1.441 0.0199 1.441 0.0199 +WRK CGD O1D SINGLE n 1.249 0.0161 1.249 0.0161 +WRK ND C40 SINGLE n 1.456 0.0110 1.456 0.0110 +WRK C1D ND SINGLE y 1.391 0.0162 1.391 0.0162 +WRK C3C C4C DOUBLE y 1.388 0.0111 1.388 0.0111 +WRK CHD C4C SINGLE n 1.407 0.0200 1.407 0.0200 +WRK C40 C41 SINGLE n 1.522 0.0128 1.522 0.0128 +WRK C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +WRK C45 C46 DOUBLE y 1.386 0.0131 1.386 0.0131 +WRK C46 C47 SINGLE y 1.376 0.0151 1.376 0.0151 +WRK C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +WRK C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +WRK CHD C1D DOUBLE n 1.385 0.0149 1.385 0.0149 +WRK C1D C2D SINGLE y 1.436 0.0200 1.436 0.0200 +WRK C44 C45 SINGLE y 1.387 0.0116 1.387 0.0116 +WRK C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +WRK C47 C48 DOUBLE y 1.375 0.0155 1.375 0.0155 +WRK CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +WRK C41 C43 SINGLE n 1.520 0.0121 1.520 0.0121 +WRK O1 C41 DOUBLE n 1.212 0.0114 1.212 0.0114 +WRK C43 C44 SINGLE n 1.516 0.0100 1.516 0.0100 +WRK C44 C49 DOUBLE y 1.387 0.0116 1.387 0.0116 +WRK C48 C49 SINGLE y 1.386 0.0131 1.386 0.0131 +WRK CHA H1 SINGLE n 1.085 0.0150 0.948 0.0107 +WRK CHB H2 SINGLE n 1.085 0.0150 0.948 0.0107 +WRK CHC H3 SINGLE n 1.085 0.0150 0.948 0.0107 +WRK CHD H4 SINGLE n 1.085 0.0150 0.948 0.0107 +WRK CMA H5 SINGLE n 1.092 0.0100 0.971 0.0135 +WRK CMA H6 SINGLE n 1.092 0.0100 0.971 0.0135 +WRK CMA H7 SINGLE n 1.092 0.0100 0.971 0.0135 +WRK CAA H8 SINGLE n 1.092 0.0100 0.983 0.0149 +WRK CAA H9 SINGLE n 1.092 0.0100 0.983 0.0149 +WRK CBA H10 SINGLE n 1.092 0.0100 0.985 0.0125 +WRK CBA H11 SINGLE n 1.092 0.0100 0.985 0.0125 +WRK CMB H13 SINGLE n 1.092 0.0100 0.971 0.0135 +WRK CMB H14 SINGLE n 1.092 0.0100 0.971 0.0135 +WRK CMB H15 SINGLE n 1.092 0.0100 0.971 0.0135 +WRK CAB H16 SINGLE n 1.085 0.0150 0.945 0.0100 +WRK CBB H17 SINGLE n 1.085 0.0150 0.943 0.0100 +WRK CBB H18 SINGLE n 1.085 0.0150 0.943 0.0100 +WRK CMC H19 SINGLE n 1.092 0.0100 0.971 0.0135 +WRK CMC H20 SINGLE n 1.092 0.0100 0.971 0.0135 +WRK CMC H21 SINGLE n 1.092 0.0100 0.971 0.0135 +WRK CAC H22 SINGLE n 1.085 0.0150 0.945 0.0100 +WRK CBC H23 SINGLE n 1.085 0.0150 0.943 0.0100 +WRK CBC H24 SINGLE n 1.085 0.0150 0.943 0.0100 +WRK CMD H25 SINGLE n 1.092 0.0100 0.971 0.0135 +WRK CMD H26 SINGLE n 1.092 0.0100 0.971 0.0135 +WRK CMD H27 SINGLE n 1.092 0.0100 0.971 0.0135 +WRK CAD H28 SINGLE n 1.092 0.0100 0.983 0.0149 +WRK CAD H29 SINGLE n 1.092 0.0100 0.983 0.0149 +WRK CBD H30 SINGLE n 1.092 0.0100 0.985 0.0125 +WRK CBD H31 SINGLE n 1.092 0.0100 0.985 0.0125 +WRK C40 H33 SINGLE n 1.092 0.0100 0.976 0.0141 +WRK C40 H34 SINGLE n 1.092 0.0100 0.976 0.0141 +WRK C43 H35 SINGLE n 1.092 0.0100 0.980 0.0107 +WRK C43 H36 SINGLE n 1.092 0.0100 0.980 0.0107 +WRK C45 H37 SINGLE n 1.085 0.0150 0.944 0.0143 +WRK C46 H38 SINGLE n 1.085 0.0150 0.944 0.0180 +WRK C47 H39 SINGLE n 1.085 0.0150 0.944 0.0170 +WRK C48 H40 SINGLE n 1.085 0.0150 0.944 0.0180 +WRK C49 H41 SINGLE n 1.085 0.0150 0.944 0.0143 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +WRK FE NB C1B 127.1020 5.0 +WRK FE NB C4B 127.1020 5.0 +WRK FE NA C4A 127.3755 5.0 +WRK FE NA C1A 127.3755 5.0 +WRK FE NC C1C 127.1020 5.0 +WRK FE NC C4C 127.1020 5.0 +WRK C1A CHA C4D 123.322 3.00 +WRK C1A CHA H1 119.038 3.00 +WRK C4D CHA H1 117.641 3.00 +WRK C1B CHB C4A 124.237 3.00 +WRK C1B CHB H2 117.882 3.00 +WRK C4A CHB H2 117.882 3.00 +WRK C4B CHC C1C 124.237 3.00 +WRK C4B CHC H3 117.882 3.00 +WRK C1C CHC H3 117.882 3.00 +WRK C4C CHD C1D 123.322 3.00 +WRK C4C CHD H4 119.038 3.00 +WRK C1D CHD H4 117.641 3.00 +WRK C2A C1A NA 108.743 1.50 +WRK C2A C1A CHA 128.506 3.00 +WRK NA C1A CHA 122.751 3.00 +WRK C3A C2A CAA 125.990 1.50 +WRK C3A C2A C1A 108.632 3.00 +WRK CAA C2A C1A 125.377 3.00 +WRK CMA C3A C4A 126.624 1.50 +WRK CMA C3A C2A 124.744 3.00 +WRK C4A C3A C2A 108.632 3.00 +WRK CHB C4A C3A 128.506 3.00 +WRK CHB C4A NA 122.751 3.00 +WRK C3A C4A NA 108.743 1.50 +WRK C3A CMA H5 109.572 1.50 +WRK C3A CMA H6 109.572 1.50 +WRK C3A CMA H7 109.572 1.50 +WRK H5 CMA H6 109.322 1.87 +WRK H5 CMA H7 109.322 1.87 +WRK H6 CMA H7 109.322 1.87 +WRK CBA CAA C2A 113.932 3.00 +WRK CBA CAA H8 108.631 1.50 +WRK CBA CAA H9 108.631 1.50 +WRK C2A CAA H8 109.001 1.50 +WRK C2A CAA H9 109.001 1.50 +WRK H8 CAA H9 107.419 2.31 +WRK CGA CBA CAA 114.716 3.00 +WRK CGA CBA H10 108.586 1.50 +WRK CGA CBA H11 108.586 1.50 +WRK CAA CBA H10 108.790 1.50 +WRK CAA CBA H11 108.790 1.50 +WRK H10 CBA H11 107.505 1.50 +WRK O2A CGA CBA 117.968 3.00 +WRK O2A CGA O1A 124.063 1.82 +WRK CBA CGA O1A 117.968 3.00 +WRK C2B C1B CHB 128.232 3.00 +WRK C2B C1B NB 109.291 1.50 +WRK CHB C1B NB 122.477 3.00 +WRK CMB C2B C3B 125.036 3.00 +WRK CMB C2B C1B 126.778 1.50 +WRK C3B C2B C1B 108.186 3.00 +WRK C2B C3B CAB 125.770 3.00 +WRK C2B C3B C4B 107.432 3.00 +WRK CAB C3B C4B 126.798 3.00 +WRK C3B C4B NB 109.294 2.29 +WRK C3B C4B CHC 128.949 3.00 +WRK NB C4B CHC 121.757 3.00 +WRK C2B CMB H13 109.572 1.50 +WRK C2B CMB H14 109.572 1.50 +WRK C2B CMB H15 109.572 1.50 +WRK H13 CMB H14 109.322 1.87 +WRK H13 CMB H15 109.322 1.87 +WRK H14 CMB H15 109.322 1.87 +WRK CBB CAB C3B 127.109 3.00 +WRK CBB CAB H16 116.872 2.59 +WRK C3B CAB H16 116.019 1.61 +WRK CAB CBB H17 119.970 1.50 +WRK CAB CBB H18 119.970 1.50 +WRK H17 CBB H18 120.061 1.50 +WRK CHC C1C NC 122.477 3.00 +WRK CHC C1C C2C 128.232 3.00 +WRK NC C1C C2C 109.291 1.50 +WRK C1C C2C CMC 126.778 1.50 +WRK C1C C2C C3C 108.186 3.00 +WRK CMC C2C C3C 125.036 3.00 +WRK C2C C3C C4C 107.432 3.00 +WRK C2C C3C CAC 125.770 3.00 +WRK C4C C3C CAC 126.798 3.00 +WRK NC C4C C3C 109.294 2.29 +WRK NC C4C CHD 121.757 3.00 +WRK C3C C4C CHD 128.949 3.00 +WRK C2C CMC H19 109.572 1.50 +WRK C2C CMC H20 109.572 1.50 +WRK C2C CMC H21 109.572 1.50 +WRK H19 CMC H20 109.322 1.87 +WRK H19 CMC H21 109.322 1.87 +WRK H20 CMC H21 109.322 1.87 +WRK C3C CAC CBC 127.109 3.00 +WRK C3C CAC H22 116.019 1.61 +WRK CBC CAC H22 116.872 2.59 +WRK CAC CBC H23 119.970 1.50 +WRK CAC CBC H24 119.970 1.50 +WRK H23 CBC H24 120.061 1.50 +WRK ND C1D CHD 124.228 3.00 +WRK ND C1D C2D 108.426 1.50 +WRK CHD C1D C2D 127.346 3.00 +WRK C3D C2D C1D 107.554 1.50 +WRK C3D C2D CMD 126.157 3.00 +WRK C1D C2D CMD 126.289 2.48 +WRK C4D C3D CAD 125.394 3.00 +WRK C4D C3D C2D 107.554 1.50 +WRK CAD C3D C2D 127.052 1.50 +WRK CHA C4D ND 124.228 3.00 +WRK CHA C4D C3D 127.346 3.00 +WRK ND C4D C3D 108.426 1.50 +WRK C2D CMD H25 109.572 1.50 +WRK C2D CMD H26 109.572 1.50 +WRK C2D CMD H27 109.572 1.50 +WRK H25 CMD H26 109.322 1.87 +WRK H25 CMD H27 109.322 1.87 +WRK H26 CMD H27 109.322 1.87 +WRK CBD CAD C3D 113.932 3.00 +WRK CBD CAD H28 108.631 1.50 +WRK CBD CAD H29 108.631 1.50 +WRK C3D CAD H28 109.001 1.50 +WRK C3D CAD H29 109.001 1.50 +WRK H28 CAD H29 107.419 2.31 +WRK CGD CBD CAD 114.716 3.00 +WRK CGD CBD H30 108.586 1.50 +WRK CGD CBD H31 108.586 1.50 +WRK CAD CBD H30 108.790 1.50 +WRK CAD CBD H31 108.790 1.50 +WRK H30 CBD H31 107.505 1.50 +WRK O2D CGD CBD 117.968 3.00 +WRK O2D CGD O1D 124.063 1.82 +WRK CBD CGD O1D 117.968 3.00 +WRK C4A NA C1A 105.249 3.00 +WRK C1B NB C4B 105.796 3.00 +WRK C1C NC C4C 105.796 3.00 +WRK C4D ND C40 125.980 3.00 +WRK C4D ND C1D 108.041 1.50 +WRK C40 ND C1D 125.980 3.00 +WRK ND C40 C41 112.414 1.50 +WRK ND C40 H33 109.117 1.50 +WRK ND C40 H34 109.117 1.50 +WRK C41 C40 H33 109.080 1.50 +WRK C41 C40 H34 109.080 1.50 +WRK H33 C40 H34 107.824 1.50 +WRK C40 C41 C43 118.033 3.00 +WRK C40 C41 O1 121.224 1.50 +WRK C43 C41 O1 120.744 1.54 +WRK C41 C43 C44 113.411 3.00 +WRK C41 C43 H35 108.925 3.00 +WRK C41 C43 H36 108.925 3.00 +WRK C44 C43 H35 108.718 1.50 +WRK C44 C43 H36 108.718 1.50 +WRK H35 C43 H36 107.632 3.00 +WRK C45 C44 C43 120.965 1.50 +WRK C45 C44 C49 118.071 1.50 +WRK C43 C44 C49 120.965 1.50 +WRK C46 C45 C44 120.673 1.50 +WRK C46 C45 H37 119.763 1.50 +WRK C44 C45 H37 119.564 1.50 +WRK C45 C46 C47 120.297 1.50 +WRK C45 C46 H38 119.796 1.50 +WRK C47 C46 H38 119.907 1.50 +WRK C46 C47 C48 119.995 1.50 +WRK C46 C47 H39 120.000 1.50 +WRK C48 C47 H39 120.000 1.50 +WRK C47 C48 C49 120.297 1.50 +WRK C47 C48 H40 119.907 1.50 +WRK C49 C48 H40 119.796 1.50 +WRK C44 C49 C48 120.673 1.50 +WRK C44 C49 H41 119.564 1.50 +WRK C48 C49 H41 119.763 1.50 +WRK NB FE NA 90.0 5.0 +WRK NB FE NC 90.0 5.0 +WRK NA FE NC 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +WRK sp2_sp2_1 ND C4D CHA C1A 180.000 5.0 2 +WRK sp2_sp2_2 C2A C1A CHA C4D 180.000 5.0 2 +WRK sp2_sp3_1 O2A CGA CBA CAA 120.000 20.0 6 +WRK const_0 CHB C1B C2B CMB 0.000 0.0 1 +WRK const_1 CHB C1B NB C4B 180.000 0.0 1 +WRK const_2 CMB C2B C3B CAB 0.000 0.0 1 +WRK sp2_sp3_2 C3B C2B CMB H13 150.000 20.0 6 +WRK const_3 CAB C3B C4B CHC 0.000 0.0 1 +WRK sp2_sp2_3 C2B C3B CAB CBB 180.000 5.0 2 +WRK const_4 CHC C4B NB C1B 180.000 0.0 1 +WRK sp2_sp2_4 C3B CAB CBB H17 180.000 5.0 2 +WRK sp2_sp2_5 C2B C1B CHB C4A 180.000 5.0 2 +WRK sp2_sp2_6 C3A C4A CHB C1B 180.000 5.0 2 +WRK const_5 CHC C1C C2C CMC 0.000 0.0 1 +WRK const_6 CHC C1C NC C4C 180.000 0.0 1 +WRK const_7 CMC C2C C3C CAC 0.000 0.0 1 +WRK sp2_sp3_3 C1C C2C CMC H19 150.000 20.0 6 +WRK const_8 CAC C3C C4C CHD 0.000 0.0 1 +WRK sp2_sp2_7 C2C C3C CAC CBC 180.000 5.0 2 +WRK const_9 CHD C4C NC C1C 180.000 0.0 1 +WRK sp2_sp2_8 C3C CAC CBC H23 180.000 5.0 2 +WRK const_10 CHD C1D C2D CMD 0.000 0.0 1 +WRK const_11 CHD C1D ND C40 0.000 0.0 1 +WRK const_12 CMD C2D C3D CAD 0.000 0.0 1 +WRK sp2_sp3_4 C3D C2D CMD H25 150.000 20.0 6 +WRK sp2_sp2_9 C3B C4B CHC C1C 180.000 5.0 2 +WRK sp2_sp2_10 NC C1C CHC C4B 0.000 5.0 2 +WRK const_13 CAD C3D C4D CHA 0.000 0.0 1 +WRK sp2_sp3_5 C4D C3D CAD CBD -90.000 20.0 6 +WRK const_14 CHA C4D ND C40 0.000 0.0 1 +WRK sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 +WRK sp2_sp3_6 O2D CGD CBD CAD 120.000 20.0 6 +WRK sp2_sp2_11 NC C4C CHD C1D 0.000 5.0 2 +WRK sp2_sp2_12 ND C1D CHD C4C 180.000 5.0 2 +WRK sp2_sp3_7 C4D ND C40 C41 -90.000 20.0 6 +WRK sp2_sp3_8 C43 C41 C40 ND 120.000 20.0 6 +WRK sp2_sp3_9 C40 C41 C43 C44 120.000 20.0 6 +WRK sp2_sp3_10 C45 C44 C43 C41 -90.000 20.0 6 +WRK const_15 C43 C44 C45 C46 180.000 0.0 1 +WRK const_16 C43 C44 C49 C48 180.000 0.0 1 +WRK const_17 C44 C45 C46 C47 0.000 0.0 1 +WRK const_18 C45 C46 C47 C48 0.000 0.0 1 +WRK const_19 C46 C47 C48 C49 0.000 0.0 1 +WRK const_20 CHA C1A NA C4A 180.000 0.0 1 +WRK const_21 CHA C1A C2A CAA 0.000 0.0 1 +WRK const_22 C47 C48 C49 C44 0.000 0.0 1 +WRK const_23 CAA C2A C3A CMA 0.000 0.0 1 +WRK sp2_sp3_11 C3A C2A CAA CBA -90.000 20.0 6 +WRK const_24 CMA C3A C4A CHB 0.000 0.0 1 +WRK sp2_sp3_12 C4A C3A CMA H5 150.000 20.0 6 +WRK const_25 CHB C4A NA C1A 180.000 0.0 1 +WRK sp3_sp3_2 C2A CAA CBA CGA 180.000 10.0 3 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +WRK plan-17 FE 0.060 +WRK plan-17 NB 0.060 +WRK plan-17 C1B 0.060 +WRK plan-17 C4B 0.060 +WRK plan-18 FE 0.060 +WRK plan-18 NA 0.060 +WRK plan-18 C4A 0.060 +WRK plan-18 C1A 0.060 +WRK plan-19 FE 0.060 +WRK plan-19 NC 0.060 +WRK plan-19 C1C 0.060 +WRK plan-19 C4C 0.060 +WRK plan-1 C1B 0.020 +WRK plan-1 C2B 0.020 +WRK plan-1 C3B 0.020 +WRK plan-1 C4B 0.020 +WRK plan-1 CAB 0.020 +WRK plan-1 CHB 0.020 +WRK plan-1 CHC 0.020 +WRK plan-1 CMB 0.020 +WRK plan-1 NB 0.020 +WRK plan-2 C1C 0.020 +WRK plan-2 C2C 0.020 +WRK plan-2 C3C 0.020 +WRK plan-2 C4C 0.020 +WRK plan-2 CAC 0.020 +WRK plan-2 CHC 0.020 +WRK plan-2 CHD 0.020 +WRK plan-2 CMC 0.020 +WRK plan-2 NC 0.020 +WRK plan-3 C1D 0.020 +WRK plan-3 C2D 0.020 +WRK plan-3 C3D 0.020 +WRK plan-3 C40 0.020 +WRK plan-3 C4D 0.020 +WRK plan-3 CAD 0.020 +WRK plan-3 CHA 0.020 +WRK plan-3 CHD 0.020 +WRK plan-3 CMD 0.020 +WRK plan-3 ND 0.020 +WRK plan-4 C1A 0.020 +WRK plan-4 C2A 0.020 +WRK plan-4 C3A 0.020 +WRK plan-4 C4A 0.020 +WRK plan-4 CAA 0.020 +WRK plan-4 CHA 0.020 +WRK plan-4 CHB 0.020 +WRK plan-4 CMA 0.020 +WRK plan-4 NA 0.020 +WRK plan-5 C43 0.020 +WRK plan-5 C44 0.020 +WRK plan-5 C45 0.020 +WRK plan-5 C46 0.020 +WRK plan-5 C47 0.020 +WRK plan-5 C48 0.020 +WRK plan-5 C49 0.020 +WRK plan-5 H37 0.020 +WRK plan-5 H38 0.020 +WRK plan-5 H39 0.020 +WRK plan-5 H40 0.020 +WRK plan-5 H41 0.020 +WRK plan-6 C1A 0.020 +WRK plan-6 C4D 0.020 +WRK plan-6 CHA 0.020 +WRK plan-6 H1 0.020 +WRK plan-7 C1B 0.020 +WRK plan-7 C4A 0.020 +WRK plan-7 CHB 0.020 +WRK plan-7 H2 0.020 +WRK plan-8 C1C 0.020 +WRK plan-8 C4B 0.020 +WRK plan-8 CHC 0.020 +WRK plan-8 H3 0.020 +WRK plan-9 C1D 0.020 +WRK plan-9 C4C 0.020 +WRK plan-9 CHD 0.020 +WRK plan-9 H4 0.020 +WRK plan-10 CBA 0.020 +WRK plan-10 CGA 0.020 +WRK plan-10 O1A 0.020 +WRK plan-10 O2A 0.020 +WRK plan-11 C3B 0.020 +WRK plan-11 CAB 0.020 +WRK plan-11 CBB 0.020 +WRK plan-11 H16 0.020 +WRK plan-12 CAB 0.020 +WRK plan-12 CBB 0.020 +WRK plan-12 H17 0.020 +WRK plan-12 H18 0.020 +WRK plan-13 C3C 0.020 +WRK plan-13 CAC 0.020 +WRK plan-13 CBC 0.020 +WRK plan-13 H22 0.020 +WRK plan-14 CAC 0.020 +WRK plan-14 CBC 0.020 +WRK plan-14 H23 0.020 +WRK plan-14 H24 0.020 +WRK plan-15 CBD 0.020 +WRK plan-15 CGD 0.020 +WRK plan-15 O1D 0.020 +WRK plan-15 O2D 0.020 +WRK plan-16 C40 0.020 +WRK plan-16 C41 0.020 +WRK plan-16 C43 0.020 +WRK plan-16 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +WRK ring-1 C1B YES +WRK ring-1 C2B YES +WRK ring-1 C3B YES +WRK ring-1 C4B YES +WRK ring-1 NB YES +WRK ring-2 C1C YES +WRK ring-2 C2C YES +WRK ring-2 C3C YES +WRK ring-2 C4C YES +WRK ring-2 NC YES +WRK ring-3 C1D YES +WRK ring-3 C2D YES +WRK ring-3 C3D YES +WRK ring-3 C4D YES +WRK ring-3 ND YES +WRK ring-4 C1A YES +WRK ring-4 C2A YES +WRK ring-4 C3A YES +WRK ring-4 C4A YES +WRK ring-4 NA YES +WRK ring-5 C44 YES +WRK ring-5 C45 YES +WRK ring-5 C46 YES +WRK ring-5 C47 YES +WRK ring-5 C48 YES +WRK ring-5 C49 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WRK acedrg 311 'dictionary generator' +WRK 'acedrg_database' 12 'data source' +WRK rdkit 2019.09.1 'Chemoinformatics tool' +WRK servalcat 0.4.93 'optimization tool' +WRK metalCoord 0.1.63 'metal coordination analysis' diff --git a/w/WRT.cif b/w/WRT.cif new file mode 100644 index 000000000..026ef047a --- /dev/null +++ b/w/WRT.cif @@ -0,0 +1,498 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +WRT WRT TbXo4-OH NON-POLYMER 62 33 . + +data_comp_WRT +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +WRT TB TB TB TB 2.00 0.939 -24.291 16.721 +WRT C1 C1 C CH2 0 -3.367 -26.579 14.451 +WRT O1 O1 O OH1 0 -2.606 -27.647 13.912 +WRT C2 C2 C CH2 0 -2.737 -25.232 14.147 +WRT C21 C21 C CR16 0 4.991 -22.318 18.366 +WRT C3 C3 C CH2 0 -1.429 -24.891 14.904 +WRT C10 C10 C CR6 0 -0.446 -25.852 19.417 +WRT C11 C11 C CR6 0 2.935 -21.117 17.022 +WRT C01 C01 C CH2 0 0.239 -22.280 18.804 +WRT C03 C03 C CH2 0 -0.050 -21.033 17.940 +WRT C04 C04 C CH2 0 -2.125 -23.474 18.515 +WRT C05 C05 C CH2 0 -2.329 -24.171 17.157 +WRT C07 C07 C CH2 0 -1.556 -22.406 15.468 +WRT C08 C08 C CH2 0 -0.183 -21.740 15.366 +WRT C13 C13 C CR16 0 -1.249 -26.777 20.066 +WRT C14 C14 C CR16 0 -1.389 -28.041 19.527 +WRT C15 C15 C CR16 0 -0.734 -28.351 18.352 +WRT C16 C16 C CR6 0 0.061 -27.378 17.760 +WRT C18 C18 C C 0 0.807 -27.645 16.466 +WRT C19 C19 C CR16 0 3.757 -20.350 17.835 +WRT C20 C20 C CR16 0 4.796 -20.959 18.511 +WRT C22 C22 C CR6 0 4.140 -23.021 17.523 +WRT C24 C24 C C 0 4.278 -24.517 17.318 +WRT C29 C29 C CH2 0 1.788 -20.498 16.258 +WRT C30 C30 C CH2 0 -0.255 -24.454 19.955 +WRT N02 N02 N N30 1 -0.779 -23.321 19.147 +WRT N06 N06 N N30 1 -1.484 -23.811 15.980 +WRT N09 N09 N N30 1 0.414 -21.000 16.519 +WRT N17 N17 N NRD6 1 0.184 -26.142 18.268 +WRT N23 N23 N NRD6 1 3.110 -22.441 16.890 +WRT O25 O25 O O 0 5.138 -25.155 17.973 +WRT O26 O26 O OC -1 3.515 -25.025 16.464 +WRT O27 O27 O OC -1 1.568 -26.737 16.059 +WRT O28 O28 O O 0 0.628 -28.735 15.869 +WRT H12 H12 H H 0 -3.443 -26.695 15.421 +WRT H11 H11 H H 0 -4.271 -26.607 14.074 +WRT H13 H13 H H 0 -2.988 -28.378 14.100 +WRT H21 H21 H H 0 -3.402 -24.534 14.332 +WRT H2 H2 H H 0 -2.542 -25.197 13.185 +WRT H211 H211 H H 0 5.689 -22.747 18.811 +WRT H3 H3 H H 0 -0.789 -24.612 14.214 +WRT H32 H32 H H 0 -1.070 -25.711 15.307 +WRT H011 H011 H H 0 0.577 -21.935 19.658 +WRT H012 H012 H H 0 0.989 -22.735 18.393 +WRT H031 H031 H H 0 0.353 -20.267 18.402 +WRT H032 H032 H H 0 -1.014 -20.872 17.945 +WRT H041 H041 H H 0 -2.693 -23.950 19.158 +WRT H042 H042 H H 0 -2.514 -22.580 18.433 +WRT H052 H052 H H 0 -3.265 -24.027 16.902 +WRT H051 H051 H H 0 -2.234 -25.135 17.314 +WRT H071 H071 H H 0 -1.964 -22.400 14.576 +WRT H072 H072 H H 0 -2.131 -21.863 16.047 +WRT H082 H082 H H 0 -0.235 -21.109 14.616 +WRT H081 H081 H H 0 0.453 -22.434 15.095 +WRT H131 H131 H H 0 -1.685 -26.549 20.856 +WRT H141 H141 H H 0 -1.930 -28.687 19.957 +WRT H151 H151 H H 0 -0.813 -29.200 17.975 +WRT H191 H191 H H 0 3.609 -19.435 17.922 +WRT H201 H201 H H 0 5.367 -20.451 19.069 +WRT H291 H291 H H 0 1.993 -20.564 15.289 +WRT H292 H292 H H 0 1.778 -19.521 16.436 +WRT H301 H301 H H 0 0.714 -24.323 20.134 +WRT H302 H302 H H 0 -0.680 -24.397 20.850 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +WRT C1 C(CCHH)(OH)(H)2 +WRT O1 O(CCHH)(H) +WRT C2 C(CHHN)(CHHO)(H)2 +WRT C21 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +WRT C3 C(CCHH)(NCC)(H)2 +WRT C10 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|H<1>,2|C<3>} +WRT C11 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|H<1>,2|C<3>} +WRT C01 C(CHHN)(NCC)(H)2 +WRT C03 C(CHHN)(NCC)(H)2 +WRT C04 C(CHHN)(NCC)(H)2 +WRT C05 C(CHHN)(NCC)(H)2 +WRT C07 C(CHHN)(NCC)(H)2 +WRT C08 C(CHHN)(NCC)(H)2 +WRT C13 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +WRT C14 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<2>} +WRT C15 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +WRT C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|C<3>,1|C<4>,1|H<1>} +WRT C18 C(C[6a]C[6a]N[6a])(O)2 +WRT C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +WRT C20 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<2>} +WRT C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|C<3>,1|C<4>,1|H<1>} +WRT C24 C(C[6a]C[6a]N[6a])(O)2 +WRT C29 C(C[6a]C[6a]N[6a])(NCC)(H)2 +WRT C30 C(C[6a]C[6a]N[6a])(NCC)(H)2 +WRT N02 N(CC[6a]HH)(CCHH)2 +WRT N06 N(CCHH)3 +WRT N09 N(CC[6a]HH)(CCHH)2 +WRT N17 N[6a](C[6a]C[6a]C)2{1|C<3>,2|H<1>} +WRT N23 N[6a](C[6a]C[6a]C)2{1|C<3>,2|H<1>} +WRT O25 O(CC[6a]O) +WRT O26 O(CC[6a]O) +WRT O27 O(CC[6a]O) +WRT O28 O(CC[6a]O) +WRT H12 H(CCHO) +WRT H11 H(CCHO) +WRT H13 H(OC) +WRT H21 H(CCCH) +WRT H2 H(CCCH) +WRT H211 H(C[6a]C[6a]2) +WRT H3 H(CCHN) +WRT H32 H(CCHN) +WRT H011 H(CCHN) +WRT H012 H(CCHN) +WRT H031 H(CCHN) +WRT H032 H(CCHN) +WRT H041 H(CCHN) +WRT H042 H(CCHN) +WRT H052 H(CCHN) +WRT H051 H(CCHN) +WRT H071 H(CCHN) +WRT H072 H(CCHN) +WRT H082 H(CCHN) +WRT H081 H(CCHN) +WRT H131 H(C[6a]C[6a]2) +WRT H141 H(C[6a]C[6a]2) +WRT H151 H(C[6a]C[6a]2) +WRT H191 H(C[6a]C[6a]2) +WRT H201 H(C[6a]C[6a]2) +WRT H291 H(CC[6a]HN) +WRT H292 H(CC[6a]HN) +WRT H301 H(CC[6a]HN) +WRT H302 H(CC[6a]HN) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +WRT TB N17 SINGLE n 2.65 0.2 2.65 0.2 +WRT TB O27 SINGLE n 2.6 0.2 2.6 0.2 +WRT N06 TB SINGLE n 2.65 0.2 2.65 0.2 +WRT N02 TB SINGLE n 2.65 0.2 2.65 0.2 +WRT N23 TB SINGLE n 2.65 0.2 2.65 0.2 +WRT O26 TB SINGLE n 2.6 0.2 2.6 0.2 +WRT N09 TB SINGLE n 2.65 0.2 2.65 0.2 +WRT C1 O1 SINGLE n 1.418 0.0127 1.418 0.0127 +WRT C1 C2 SINGLE n 1.507 0.0200 1.507 0.0200 +WRT C2 C3 SINGLE n 1.518 0.0186 1.518 0.0186 +WRT C21 C20 DOUBLE y 1.380 0.0100 1.380 0.0100 +WRT C21 C22 SINGLE y 1.387 0.0100 1.387 0.0100 +WRT C3 N06 SINGLE n 1.479 0.0171 1.479 0.0171 +WRT C10 C13 DOUBLE y 1.385 0.0104 1.385 0.0104 +WRT C10 C30 SINGLE n 1.506 0.0100 1.506 0.0100 +WRT C10 N17 SINGLE y 1.342 0.0100 1.342 0.0100 +WRT C11 C19 DOUBLE y 1.385 0.0104 1.385 0.0104 +WRT C11 C29 SINGLE n 1.506 0.0100 1.506 0.0100 +WRT C11 N23 SINGLE y 1.342 0.0100 1.342 0.0100 +WRT C01 C03 SINGLE n 1.515 0.0200 1.515 0.0200 +WRT C01 N02 SINGLE n 1.470 0.0131 1.470 0.0131 +WRT C03 N09 SINGLE n 1.470 0.0131 1.470 0.0131 +WRT C04 C05 SINGLE n 1.515 0.0200 1.515 0.0200 +WRT C04 N02 SINGLE n 1.470 0.0131 1.470 0.0131 +WRT C05 N06 SINGLE n 1.461 0.0160 1.461 0.0160 +WRT C07 C08 SINGLE n 1.515 0.0200 1.515 0.0200 +WRT C07 N06 SINGLE n 1.461 0.0160 1.461 0.0160 +WRT C08 N09 SINGLE n 1.470 0.0131 1.470 0.0131 +WRT C13 C14 SINGLE y 1.381 0.0125 1.381 0.0125 +WRT C14 C15 DOUBLE y 1.380 0.0100 1.380 0.0100 +WRT C15 C16 SINGLE y 1.387 0.0100 1.387 0.0100 +WRT C16 C18 SINGLE n 1.513 0.0100 1.513 0.0100 +WRT C16 N17 DOUBLE y 1.343 0.0100 1.343 0.0100 +WRT C18 O27 SINGLE n 1.251 0.0186 1.251 0.0186 +WRT C18 O28 DOUBLE n 1.251 0.0186 1.251 0.0186 +WRT C19 C20 SINGLE y 1.381 0.0125 1.381 0.0125 +WRT C22 C24 SINGLE n 1.513 0.0100 1.513 0.0100 +WRT C22 N23 DOUBLE y 1.343 0.0100 1.343 0.0100 +WRT C24 O25 DOUBLE n 1.251 0.0186 1.251 0.0186 +WRT C24 O26 SINGLE n 1.251 0.0186 1.251 0.0186 +WRT C29 N09 SINGLE n 1.471 0.0100 1.471 0.0100 +WRT C30 N02 SINGLE n 1.471 0.0100 1.471 0.0100 +WRT C1 H12 SINGLE n 1.092 0.0100 0.980 0.0132 +WRT C1 H11 SINGLE n 1.092 0.0100 0.980 0.0132 +WRT O1 H13 SINGLE n 0.972 0.0180 0.846 0.0200 +WRT C2 H21 SINGLE n 1.092 0.0100 0.982 0.0163 +WRT C2 H2 SINGLE n 1.092 0.0100 0.982 0.0163 +WRT C21 H211 SINGLE n 1.085 0.0150 0.933 0.0200 +WRT C3 H3 SINGLE n 1.092 0.0100 0.980 0.0176 +WRT C3 H32 SINGLE n 1.092 0.0100 0.980 0.0176 +WRT C01 H011 SINGLE n 1.092 0.0100 0.980 0.0176 +WRT C01 H012 SINGLE n 1.092 0.0100 0.980 0.0176 +WRT C03 H031 SINGLE n 1.092 0.0100 0.980 0.0176 +WRT C03 H032 SINGLE n 1.092 0.0100 0.980 0.0176 +WRT C04 H041 SINGLE n 1.092 0.0100 0.980 0.0176 +WRT C04 H042 SINGLE n 1.092 0.0100 0.980 0.0176 +WRT C05 H052 SINGLE n 1.092 0.0100 0.980 0.0176 +WRT C05 H051 SINGLE n 1.092 0.0100 0.980 0.0176 +WRT C07 H071 SINGLE n 1.092 0.0100 0.980 0.0176 +WRT C07 H072 SINGLE n 1.092 0.0100 0.980 0.0176 +WRT C08 H082 SINGLE n 1.092 0.0100 0.980 0.0176 +WRT C08 H081 SINGLE n 1.092 0.0100 0.980 0.0176 +WRT C13 H131 SINGLE n 1.085 0.0150 0.931 0.0200 +WRT C14 H141 SINGLE n 1.085 0.0150 0.946 0.0200 +WRT C15 H151 SINGLE n 1.085 0.0150 0.933 0.0200 +WRT C19 H191 SINGLE n 1.085 0.0150 0.931 0.0200 +WRT C20 H201 SINGLE n 1.085 0.0150 0.946 0.0200 +WRT C29 H291 SINGLE n 1.092 0.0100 0.991 0.0200 +WRT C29 H292 SINGLE n 1.092 0.0100 0.991 0.0200 +WRT C30 H301 SINGLE n 1.092 0.0100 0.991 0.0200 +WRT C30 H302 SINGLE n 1.092 0.0100 0.991 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +WRT TB N17 C10 120.5210 5.0 +WRT TB N17 C16 120.5210 5.0 +WRT TB O27 C18 109.47 5.0 +WRT TB N06 C3 109.47 5.0 +WRT TB N06 C05 109.47 5.0 +WRT TB N06 C07 109.47 5.0 +WRT TB N02 C01 109.47 5.0 +WRT TB N02 C04 109.47 5.0 +WRT TB N02 C30 109.47 5.0 +WRT TB N23 C11 120.5210 5.0 +WRT TB N23 C22 120.5210 5.0 +WRT TB O26 C24 109.47 5.0 +WRT TB N09 C03 109.47 5.0 +WRT TB N09 C08 109.47 5.0 +WRT TB N09 C29 109.47 5.0 +WRT O1 C1 C2 111.691 3.00 +WRT O1 C1 H12 109.258 1.50 +WRT O1 C1 H11 109.258 1.50 +WRT C2 C1 H12 109.518 1.50 +WRT C2 C1 H11 109.518 1.50 +WRT H12 C1 H11 108.018 1.50 +WRT C1 O1 H13 108.921 3.00 +WRT C1 C2 C3 112.717 3.00 +WRT C1 C2 H21 108.967 1.65 +WRT C1 C2 H2 108.967 1.65 +WRT C3 C2 H21 109.129 2.16 +WRT C3 C2 H2 109.129 2.16 +WRT H21 C2 H2 107.742 1.50 +WRT C20 C21 C22 118.310 1.50 +WRT C20 C21 H211 120.858 1.50 +WRT C22 C21 H211 120.832 1.50 +WRT C2 C3 N06 113.004 1.82 +WRT C2 C3 H3 108.219 3.00 +WRT C2 C3 H32 108.219 3.00 +WRT N06 C3 H3 108.829 1.76 +WRT N06 C3 H32 108.829 1.76 +WRT H3 C3 H32 107.637 1.50 +WRT C13 C10 C30 121.536 1.76 +WRT C13 C10 N17 122.245 1.50 +WRT C30 C10 N17 116.219 1.63 +WRT C19 C11 C29 121.536 1.76 +WRT C19 C11 N23 122.245 1.50 +WRT C29 C11 N23 116.219 1.63 +WRT C03 C01 N02 113.357 3.00 +WRT C03 C01 H011 108.959 1.50 +WRT C03 C01 H012 108.959 1.50 +WRT N02 C01 H011 109.020 1.50 +WRT N02 C01 H012 109.020 1.50 +WRT H011 C01 H012 107.919 1.50 +WRT C01 C03 N09 113.357 3.00 +WRT C01 C03 H031 108.959 1.50 +WRT C01 C03 H032 108.959 1.50 +WRT N09 C03 H031 109.020 1.50 +WRT N09 C03 H032 109.020 1.50 +WRT H031 C03 H032 107.919 1.50 +WRT C05 C04 N02 113.357 3.00 +WRT C05 C04 H041 108.959 1.50 +WRT C05 C04 H042 108.959 1.50 +WRT N02 C04 H041 109.020 1.50 +WRT N02 C04 H042 109.020 1.50 +WRT H041 C04 H042 107.919 1.50 +WRT C04 C05 N06 112.692 3.00 +WRT C04 C05 H052 108.959 1.50 +WRT C04 C05 H051 108.959 1.50 +WRT N06 C05 H052 109.141 1.50 +WRT N06 C05 H051 109.141 1.50 +WRT H052 C05 H051 107.919 1.50 +WRT C08 C07 N06 112.692 3.00 +WRT C08 C07 H071 108.959 1.50 +WRT C08 C07 H072 108.959 1.50 +WRT N06 C07 H071 109.141 1.50 +WRT N06 C07 H072 109.141 1.50 +WRT H071 C07 H072 107.919 1.50 +WRT C07 C08 N09 113.357 3.00 +WRT C07 C08 H082 108.959 1.50 +WRT C07 C08 H081 108.959 1.50 +WRT N09 C08 H082 109.020 1.50 +WRT N09 C08 H081 109.020 1.50 +WRT H082 C08 H081 107.919 1.50 +WRT C10 C13 C14 118.790 1.50 +WRT C10 C13 H131 120.473 1.50 +WRT C14 C13 H131 120.736 1.50 +WRT C13 C14 C15 118.870 1.50 +WRT C13 C14 H141 120.565 1.50 +WRT C15 C14 H141 120.565 1.50 +WRT C14 C15 C16 118.310 1.50 +WRT C14 C15 H151 120.858 1.50 +WRT C16 C15 H151 120.832 1.50 +WRT C15 C16 C18 120.283 1.50 +WRT C15 C16 N17 122.827 1.50 +WRT C18 C16 N17 116.890 3.00 +WRT C16 C18 O27 117.039 2.54 +WRT C16 C18 O28 117.039 2.54 +WRT O27 C18 O28 125.921 2.17 +WRT C11 C19 C20 118.790 1.50 +WRT C11 C19 H191 120.473 1.50 +WRT C20 C19 H191 120.736 1.50 +WRT C21 C20 C19 118.870 1.50 +WRT C21 C20 H201 120.565 1.50 +WRT C19 C20 H201 120.565 1.50 +WRT C21 C22 C24 120.283 1.50 +WRT C21 C22 N23 122.827 1.50 +WRT C24 C22 N23 116.890 3.00 +WRT C22 C24 O25 117.039 2.54 +WRT C22 C24 O26 117.039 2.54 +WRT O25 C24 O26 125.921 2.17 +WRT C11 C29 N09 113.087 1.88 +WRT C11 C29 H291 108.979 1.50 +WRT C11 C29 H292 108.979 1.50 +WRT N09 C29 H291 109.100 2.14 +WRT N09 C29 H292 109.100 2.14 +WRT H291 C29 H292 107.825 3.00 +WRT C10 C30 N02 113.087 1.88 +WRT C10 C30 H301 108.979 1.50 +WRT C10 C30 H302 108.979 1.50 +WRT N02 C30 H301 109.100 2.14 +WRT N02 C30 H302 109.100 2.14 +WRT H301 C30 H302 107.825 3.00 +WRT C01 N02 C04 111.685 3.00 +WRT C01 N02 C30 111.304 2.99 +WRT C04 N02 C30 111.304 2.99 +WRT C3 N06 C05 111.425 3.00 +WRT C3 N06 C07 111.425 3.00 +WRT C05 N06 C07 113.009 3.00 +WRT C03 N09 C08 111.685 3.00 +WRT C03 N09 C29 111.304 2.99 +WRT C08 N09 C29 111.304 2.99 +WRT C10 N17 C16 118.958 1.50 +WRT C11 N23 C22 118.958 1.50 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +WRT sp3_sp3_1 C2 C1 O1 H13 180.000 10.0 3 +WRT sp3_sp3_2 O1 C1 C2 C3 180.000 10.0 3 +WRT sp3_sp3_3 C04 C05 N06 C3 180.000 10.0 3 +WRT sp3_sp3_4 N06 C07 C08 N09 180.000 10.0 3 +WRT sp3_sp3_5 C08 C07 N06 C3 -60.000 10.0 3 +WRT sp3_sp3_6 C07 C08 N09 C03 180.000 10.0 3 +WRT const_0 C10 C13 C14 C15 0.000 0.0 1 +WRT const_1 C13 C14 C15 C16 0.000 0.0 1 +WRT const_2 C14 C15 C16 C18 180.000 0.0 1 +WRT sp2_sp2_1 C15 C16 C18 O27 180.000 5.0 2 +WRT const_3 C18 C16 N17 C10 180.000 0.0 1 +WRT const_4 C11 C19 C20 C21 0.000 0.0 1 +WRT sp2_sp2_2 C21 C22 C24 O25 180.000 5.0 2 +WRT const_5 C24 C22 N23 C11 180.000 0.0 1 +WRT sp3_sp3_7 C11 C29 N09 C03 -60.000 10.0 3 +WRT sp3_sp3_8 C10 C30 N02 C01 -60.000 10.0 3 +WRT sp3_sp3_9 C1 C2 C3 N06 180.000 10.0 3 +WRT const_6 C19 C20 C21 C22 0.000 0.0 1 +WRT const_7 C20 C21 C22 C24 180.000 0.0 1 +WRT sp3_sp3_10 C2 C3 N06 C05 -60.000 10.0 3 +WRT const_8 C30 C10 C13 C14 180.000 0.0 1 +WRT sp2_sp3_1 C13 C10 C30 N02 -90.000 20.0 6 +WRT const_9 C30 C10 N17 C16 180.000 0.0 1 +WRT const_10 C29 C11 C19 C20 180.000 0.0 1 +WRT sp2_sp3_2 C19 C11 C29 N09 -90.000 20.0 6 +WRT const_11 C29 C11 N23 C22 180.000 0.0 1 +WRT sp3_sp3_11 C03 C01 N02 C04 -60.000 10.0 3 +WRT sp3_sp3_12 N02 C01 C03 N09 180.000 10.0 3 +WRT sp3_sp3_13 C01 C03 N09 C08 -60.000 10.0 3 +WRT sp3_sp3_14 N02 C04 C05 N06 180.000 10.0 3 +WRT sp3_sp3_15 C05 C04 N02 C01 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +WRT chir_1 N02 C30 C01 C04 both +WRT chir_2 N06 C05 C07 C3 both +WRT chir_3 N09 C29 C03 C08 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +WRT plan-5 TB 0.060 +WRT plan-5 N17 0.060 +WRT plan-5 C10 0.060 +WRT plan-5 C16 0.060 +WRT plan-6 TB 0.060 +WRT plan-6 N23 0.060 +WRT plan-6 C11 0.060 +WRT plan-6 C22 0.060 +WRT plan-1 C10 0.020 +WRT plan-1 C13 0.020 +WRT plan-1 C14 0.020 +WRT plan-1 C15 0.020 +WRT plan-1 C16 0.020 +WRT plan-1 C18 0.020 +WRT plan-1 C30 0.020 +WRT plan-1 H131 0.020 +WRT plan-1 H141 0.020 +WRT plan-1 H151 0.020 +WRT plan-1 N17 0.020 +WRT plan-2 C11 0.020 +WRT plan-2 C19 0.020 +WRT plan-2 C20 0.020 +WRT plan-2 C21 0.020 +WRT plan-2 C22 0.020 +WRT plan-2 C24 0.020 +WRT plan-2 C29 0.020 +WRT plan-2 H191 0.020 +WRT plan-2 H201 0.020 +WRT plan-2 H211 0.020 +WRT plan-2 N23 0.020 +WRT plan-3 C16 0.020 +WRT plan-3 C18 0.020 +WRT plan-3 O27 0.020 +WRT plan-3 O28 0.020 +WRT plan-4 C22 0.020 +WRT plan-4 C24 0.020 +WRT plan-4 O25 0.020 +WRT plan-4 O26 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +WRT ring-1 C10 YES +WRT ring-1 C13 YES +WRT ring-1 C14 YES +WRT ring-1 C15 YES +WRT ring-1 C16 YES +WRT ring-1 N17 YES +WRT ring-2 C21 YES +WRT ring-2 C11 YES +WRT ring-2 C19 YES +WRT ring-2 C20 YES +WRT ring-2 C22 YES +WRT ring-2 N23 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WRT acedrg 311 'dictionary generator' +WRT 'acedrg_database' 12 'data source' +WRT rdkit 2019.09.1 'Chemoinformatics tool' +WRT servalcat 0.4.93 'optimization tool' +WRT metalCoord 0.1.63 'metal coordination analysis' diff --git a/w/WUF.cif b/w/WUF.cif new file mode 100644 index 000000000..031258c87 --- /dev/null +++ b/w/WUF.cif @@ -0,0 +1,715 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +WUF WUF . NON-POLYMER 86 49 . + +data_comp_WUF +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +WUF FE FE FE FE 3.00 -6.280 -5.008 12.981 +WUF CHA CHA C C1 0 -3.229 -6.224 12.065 +WUF CHB CHB C C1 0 -4.738 -2.687 14.946 +WUF CHC CHC C C1 0 -9.306 -3.662 13.762 +WUF CHD CHD C C1 0 -7.745 -6.954 10.611 +WUF C1A C1A C CR5 0 -3.200 -5.166 12.972 +WUF C2A C2A C CR5 0 -2.075 -4.576 13.518 +WUF C3A C3A C CR5 0 -2.505 -3.567 14.326 +WUF C4A C4A C CR5 0 -3.878 -3.552 14.268 +WUF CMA CMA C CH3 0 -1.620 -2.654 15.137 +WUF CAA CAA C CH2 0 -0.642 -4.970 13.261 +WUF CBA CBA C CH2 0 -0.023 -4.294 12.041 +WUF CGA CGA C C 0 1.484 -4.492 11.902 +WUF O1A O1A O O 0 1.888 -5.399 11.144 +WUF O2A O2A O OC -1 2.236 -3.737 12.552 +WUF C1B C1B C CR5 0 -6.130 -2.598 14.903 +WUF C2B C2B C CR5 0 -6.922 -1.678 15.591 +WUF C3B C3B C CR5 0 -8.273 -1.959 15.280 +WUF C4B C4B C CR5 0 -8.214 -3.017 14.375 +WUF CMB CMB C CH3 0 -6.432 -0.598 16.518 +WUF CAB CAB C C1 0 -9.529 -1.272 15.703 +WUF CBB CBB C C2 0 -9.846 -0.488 16.711 +WUF C1C C1C C CR5 0 -9.328 -4.666 12.792 +WUF C2C C2C C CR5 0 -10.462 -5.232 12.214 +WUF C3C C3C C CR5 0 -10.038 -6.181 11.265 +WUF C4C C4C C CR5 0 -8.647 -6.191 11.368 +WUF CMC CMC C CH3 0 -11.898 -4.881 12.502 +WUF CAC CAC C C1 0 -10.970 -7.025 10.464 +WUF CBC CBC C C2 0 -10.831 -8.185 9.864 +WUF C1D C1D C CR5 0 -6.363 -7.102 10.716 +WUF C2D C2D C CR5 0 -5.557 -7.963 10.010 +WUF C3D C3D C CR5 0 -4.278 -7.766 10.430 +WUF C4D C4D C CR5 0 -4.315 -6.759 11.376 +WUF CMD CMD C CH3 0 -5.971 -8.978 8.975 +WUF CAD CAD C CH2 0 -3.053 -8.488 9.927 +WUF CBD CBD C CH2 0 -2.342 -7.783 8.776 +WUF CGD CGD C C 0 -1.319 -8.643 8.039 +WUF O1D O1D O O 0 -1.692 -9.243 7.009 +WUF O2D O2D O OC -1 -0.161 -8.704 8.503 +WUF NA NA N NRD5 1 -4.321 -4.535 13.428 +WUF NB NB N NRD5 -1 -6.903 -3.428 14.150 +WUF NC NC N NRD5 1 -8.201 -5.240 12.286 +WUF ND ND N NRD5 -1 -5.603 -6.349 11.564 +WUF C01 C01 C C2 -1 -6.674 -6.329 14.274 +WUF C02 C02 C CR6 0 -5.528 -6.633 15.200 +WUF C03 C03 C CR16 0 -4.656 -7.706 14.944 +WUF C04 C04 C CR16 0 -3.596 -8.007 15.806 +WUF C05 C05 C CR16 0 -3.403 -7.240 16.959 +WUF C06 C06 C CR16 0 -4.276 -6.182 17.252 +WUF C07 C07 C CR16 0 -5.332 -5.895 16.380 +WUF H1 H1 H H 0 -2.399 -6.647 11.906 +WUF H2 H2 H H 0 -4.316 -2.087 15.543 +WUF H3 H3 H H 0 -10.153 -3.383 14.074 +WUF H4 H4 H H 0 -8.141 -7.379 9.866 +WUF H5 H5 H H 0 -2.053 -1.795 15.264 +WUF H6 H6 H H 0 -0.779 -2.506 14.676 +WUF H7 H7 H H 0 -1.445 -3.056 16.003 +WUF H8 H8 H H 0 -0.093 -4.760 14.048 +WUF H9 H9 H H 0 -0.585 -5.943 13.142 +WUF H10 H10 H H 0 -0.461 -4.642 11.230 +WUF H11 H11 H H 0 -0.209 -3.327 12.085 +WUF H13 H13 H H 0 -7.061 0.140 16.526 +WUF H14 H14 H H 0 -5.571 -0.266 16.218 +WUF H15 H15 H H 0 -6.344 -0.956 17.417 +WUF H16 H16 H H 0 -10.261 -1.381 15.117 +WUF H17 H17 H H 0 -10.712 -0.118 16.761 +WUF H18 H18 H H 0 -9.225 -0.322 17.399 +WUF H19 H19 H H 0 -11.991 -4.585 13.421 +WUF H20 H20 H H 0 -12.464 -5.658 12.372 +WUF H21 H21 H H 0 -12.186 -4.171 11.905 +WUF H22 H22 H H 0 -11.825 -6.654 10.314 +WUF H23 H23 H H 0 -11.544 -8.539 9.359 +WUF H24 H24 H H 0 -10.036 -8.680 9.965 +WUF H25 H25 H H 0 -6.937 -9.051 8.938 +WUF H26 H26 H H 0 -5.604 -9.847 9.203 +WUF H27 H27 H H 0 -5.637 -8.708 8.104 +WUF H28 H28 H H 0 -2.415 -8.601 10.666 +WUF H29 H29 H H 0 -3.293 -9.396 9.640 +WUF H30 H30 H H 0 -3.017 -7.475 8.128 +WUF H31 H31 H H 0 -1.884 -6.985 9.127 +WUF H33 H33 H H 0 -6.797 -6.905 13.543 +WUF H34 H34 H H 0 -7.337 -5.753 14.602 +WUF H35 H35 H H 0 -4.792 -8.236 14.171 +WUF H36 H36 H H 0 -3.008 -8.727 15.609 +WUF H37 H37 H H 0 -2.680 -7.437 17.546 +WUF H38 H38 H H 0 -4.150 -5.664 18.039 +WUF H39 H39 H H 0 -5.928 -5.189 16.587 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +WUF CHA C(C[5a]C[5a]N[5a])2(H) +WUF CHB C(C[5a]C[5a]N[5a])2(H) +WUF CHC C(C[5a]C[5a]N[5a])2(H) +WUF CHD C(C[5a]C[5a]N[5a])2(H) +WUF C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +WUF C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +WUF C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +WUF C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +WUF CMA C(C[5a]C[5a]2)(H)3 +WUF CAA C(C[5a]C[5a]2)(CCHH)(H)2 +WUF CBA C(CC[5a]HH)(COO)(H)2 +WUF CGA C(CCHH)(O)2 +WUF O1A O(CCO) +WUF O2A O(CCO) +WUF C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +WUF C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +WUF C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +WUF C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +WUF CMB C(C[5a]C[5a]2)(H)3 +WUF CAB C(C[5a]C[5a]2)(CHH)(H) +WUF CBB C(CC[5a]H)(H)2 +WUF C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +WUF C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +WUF C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +WUF C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +WUF CMC C(C[5a]C[5a]2)(H)3 +WUF CAC C(C[5a]C[5a]2)(CHH)(H) +WUF CBC C(CC[5a]H)(H)2 +WUF C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +WUF C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +WUF C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +WUF C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +WUF CMD C(C[5a]C[5a]2)(H)3 +WUF CAD C(C[5a]C[5a]2)(CCHH)(H)2 +WUF CBD C(CC[5a]HH)(COO)(H)2 +WUF CGD C(CCHH)(O)2 +WUF O1D O(CCO) +WUF O2D O(CCO) +WUF NA N[5a](C[5a]C[5a]C)2{2|C<4>} +WUF NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +WUF NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +WUF ND N[5a](C[5a]C[5a]C)2{2|C<4>} +WUF C01 C(C[6]C[6]2)(H)2 +WUF C02 C[6](C[6]C[6]H)2(CHH){1|C<3>,2|H<1>} +WUF C03 C[6](C[6]C[6]C)(C[6]C[6]H)(H){1|C<3>,2|H<1>} +WUF C04 C[6](C[6]C[6]H)2(H){1|H<1>,2|C<3>} +WUF C05 C[6](C[6]C[6]H)2(H){1|C<3>,2|H<1>} +WUF C06 C[6](C[6]C[6]H)2(H){1|H<1>,2|C<3>} +WUF C07 C[6](C[6]C[6]C)(C[6]C[6]H)(H){1|C<3>,2|H<1>} +WUF H1 H(CC[5a]2) +WUF H2 H(CC[5a]2) +WUF H3 H(CC[5a]2) +WUF H4 H(CC[5a]2) +WUF H5 H(CC[5a]HH) +WUF H6 H(CC[5a]HH) +WUF H7 H(CC[5a]HH) +WUF H8 H(CC[5a]CH) +WUF H9 H(CC[5a]CH) +WUF H10 H(CCCH) +WUF H11 H(CCCH) +WUF H13 H(CC[5a]HH) +WUF H14 H(CC[5a]HH) +WUF H15 H(CC[5a]HH) +WUF H16 H(CC[5a]C) +WUF H17 H(CCH) +WUF H18 H(CCH) +WUF H19 H(CC[5a]HH) +WUF H20 H(CC[5a]HH) +WUF H21 H(CC[5a]HH) +WUF H22 H(CC[5a]C) +WUF H23 H(CCH) +WUF H24 H(CCH) +WUF H25 H(CC[5a]HH) +WUF H26 H(CC[5a]HH) +WUF H27 H(CC[5a]HH) +WUF H28 H(CC[5a]CH) +WUF H29 H(CC[5a]CH) +WUF H30 H(CCCH) +WUF H31 H(CCCH) +WUF H33 H(CC[6]H) +WUF H34 H(CC[6]H) +WUF H35 H(C[6]C[6]2) +WUF H36 H(C[6]C[6]2) +WUF H37 H(C[6]C[6]2) +WUF H38 H(C[6]C[6]2) +WUF H39 H(C[6]C[6]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +WUF ND FE SINGLE n 1.99 0.03 1.99 0.03 +WUF NC FE SINGLE n 1.99 0.03 1.99 0.03 +WUF FE NA SINGLE n 1.99 0.03 1.99 0.03 +WUF FE C01 SINGLE n 1.76 0.04 1.76 0.04 +WUF FE NB SINGLE n 1.99 0.03 1.99 0.03 +WUF CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +WUF CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +WUF CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +WUF CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +WUF C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +WUF C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +WUF C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +WUF C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +WUF C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +WUF CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +WUF CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +WUF C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +WUF CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +WUF C1D ND SINGLE y 1.350 0.0200 1.350 0.0200 +WUF CHD C4C SINGLE n 1.407 0.0200 1.407 0.0200 +WUF CHA C4D DOUBLE n 1.393 0.0200 1.393 0.0200 +WUF C4D ND SINGLE y 1.350 0.0200 1.350 0.0200 +WUF C3C C4C SINGLE y 1.388 0.0111 1.388 0.0111 +WUF C2C C3C DOUBLE y 1.401 0.0200 1.401 0.0200 +WUF CHA C1A SINGLE n 1.393 0.0200 1.393 0.0200 +WUF C4C NC DOUBLE y 1.388 0.0142 1.388 0.0142 +WUF CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +WUF CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +WUF CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +WUF C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +WUF C1C C2C SINGLE y 1.379 0.0175 1.379 0.0175 +WUF C1C NC SINGLE y 1.350 0.0200 1.350 0.0200 +WUF CHC C1C DOUBLE n 1.393 0.0200 1.393 0.0200 +WUF C1A NA DOUBLE y 1.350 0.0200 1.350 0.0200 +WUF C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +WUF C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +WUF CHC C4B SINGLE n 1.407 0.0200 1.407 0.0200 +WUF C4A NA SINGLE y 1.350 0.0200 1.350 0.0200 +WUF C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +WUF C01 C02 SINGLE n 1.498 0.0200 1.498 0.0200 +WUF C4B NB SINGLE y 1.388 0.0142 1.388 0.0142 +WUF C1B NB SINGLE y 1.350 0.0200 1.350 0.0200 +WUF C3B C4B DOUBLE y 1.388 0.0111 1.388 0.0111 +WUF C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +WUF CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +WUF C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +WUF CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 +WUF C1B C2B DOUBLE y 1.379 0.0175 1.379 0.0175 +WUF C2B C3B SINGLE y 1.401 0.0200 1.401 0.0200 +WUF C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +WUF C02 C03 DOUBLE n 1.383 0.0200 1.383 0.0200 +WUF C02 C07 SINGLE n 1.383 0.0200 1.383 0.0200 +WUF C03 C04 SINGLE n 1.379 0.0200 1.379 0.0200 +WUF C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +WUF CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +WUF C06 C07 DOUBLE n 1.379 0.0200 1.379 0.0200 +WUF C04 C05 DOUBLE n 1.378 0.0200 1.378 0.0200 +WUF C05 C06 SINGLE n 1.385 0.0190 1.385 0.0190 +WUF CHA H1 SINGLE n 1.085 0.0150 0.948 0.0107 +WUF CHB H2 SINGLE n 1.085 0.0150 0.948 0.0107 +WUF CHC H3 SINGLE n 1.085 0.0150 0.948 0.0107 +WUF CHD H4 SINGLE n 1.085 0.0150 0.948 0.0107 +WUF CMA H5 SINGLE n 1.092 0.0100 0.971 0.0135 +WUF CMA H6 SINGLE n 1.092 0.0100 0.971 0.0135 +WUF CMA H7 SINGLE n 1.092 0.0100 0.971 0.0135 +WUF CAA H8 SINGLE n 1.092 0.0100 0.983 0.0149 +WUF CAA H9 SINGLE n 1.092 0.0100 0.983 0.0149 +WUF CBA H10 SINGLE n 1.092 0.0100 0.985 0.0125 +WUF CBA H11 SINGLE n 1.092 0.0100 0.985 0.0125 +WUF CMB H13 SINGLE n 1.092 0.0100 0.971 0.0135 +WUF CMB H14 SINGLE n 1.092 0.0100 0.971 0.0135 +WUF CMB H15 SINGLE n 1.092 0.0100 0.971 0.0135 +WUF CAB H16 SINGLE n 1.085 0.0150 0.945 0.0100 +WUF CBB H17 SINGLE n 1.085 0.0150 0.943 0.0100 +WUF CBB H18 SINGLE n 1.085 0.0150 0.943 0.0100 +WUF CMC H19 SINGLE n 1.092 0.0100 0.971 0.0135 +WUF CMC H20 SINGLE n 1.092 0.0100 0.971 0.0135 +WUF CMC H21 SINGLE n 1.092 0.0100 0.971 0.0135 +WUF CAC H22 SINGLE n 1.085 0.0150 0.945 0.0100 +WUF CBC H23 SINGLE n 1.085 0.0150 0.943 0.0100 +WUF CBC H24 SINGLE n 1.085 0.0150 0.943 0.0100 +WUF CMD H25 SINGLE n 1.092 0.0100 0.971 0.0135 +WUF CMD H26 SINGLE n 1.092 0.0100 0.971 0.0135 +WUF CMD H27 SINGLE n 1.092 0.0100 0.971 0.0135 +WUF CAD H28 SINGLE n 1.092 0.0100 0.983 0.0149 +WUF CAD H29 SINGLE n 1.092 0.0100 0.983 0.0149 +WUF CBD H30 SINGLE n 1.092 0.0100 0.985 0.0125 +WUF CBD H31 SINGLE n 1.092 0.0100 0.985 0.0125 +WUF C01 H33 SINGLE n 1.085 0.0150 0.946 0.0200 +WUF C01 H34 SINGLE n 1.085 0.0150 0.946 0.0200 +WUF C03 H35 SINGLE n 1.085 0.0150 0.947 0.0200 +WUF C04 H36 SINGLE n 1.085 0.0150 0.950 0.0200 +WUF C05 H37 SINGLE n 1.085 0.0150 0.952 0.0200 +WUF C06 H38 SINGLE n 1.085 0.0150 0.950 0.0200 +WUF C07 H39 SINGLE n 1.085 0.0150 0.947 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +WUF FE ND C1D 127.3755 5.0 +WUF FE ND C4D 127.3755 5.0 +WUF FE NC C4C 127.1020 5.0 +WUF FE NC C1C 127.1020 5.0 +WUF FE NA C1A 127.3755 5.0 +WUF FE NA C4A 127.3755 5.0 +WUF FE C01 C02 109.47 5.0 +WUF FE C01 H33 109.47 5.0 +WUF FE C01 H34 109.47 5.0 +WUF FE NB C4B 127.1020 5.0 +WUF FE NB C1B 127.1020 5.0 +WUF C4D CHA C1A 124.237 3.00 +WUF C4D CHA H1 117.882 3.00 +WUF C1A CHA H1 117.882 3.00 +WUF C4A CHB C1B 124.237 3.00 +WUF C4A CHB H2 117.882 3.00 +WUF C1B CHB H2 117.882 3.00 +WUF C1C CHC C4B 124.237 3.00 +WUF C1C CHC H3 117.882 3.00 +WUF C4B CHC H3 117.882 3.00 +WUF C1D CHD C4C 124.237 3.00 +WUF C1D CHD H4 117.882 3.00 +WUF C4C CHD H4 117.882 3.00 +WUF CHA C1A NA 122.751 3.00 +WUF CHA C1A C2A 128.506 3.00 +WUF NA C1A C2A 108.743 1.50 +WUF C1A C2A CAA 125.377 3.00 +WUF C1A C2A C3A 108.632 3.00 +WUF CAA C2A C3A 125.990 1.50 +WUF C2A C3A C4A 108.632 3.00 +WUF C2A C3A CMA 124.744 3.00 +WUF C4A C3A CMA 126.624 1.50 +WUF NA C4A C3A 108.743 1.50 +WUF NA C4A CHB 122.751 3.00 +WUF C3A C4A CHB 128.506 3.00 +WUF C3A CMA H5 109.572 1.50 +WUF C3A CMA H6 109.572 1.50 +WUF C3A CMA H7 109.572 1.50 +WUF H5 CMA H6 109.322 1.87 +WUF H5 CMA H7 109.322 1.87 +WUF H6 CMA H7 109.322 1.87 +WUF CBA CAA C2A 113.932 3.00 +WUF CBA CAA H8 108.631 1.50 +WUF CBA CAA H9 108.631 1.50 +WUF C2A CAA H8 109.001 1.50 +WUF C2A CAA H9 109.001 1.50 +WUF H8 CAA H9 107.419 2.31 +WUF CGA CBA CAA 114.716 3.00 +WUF CGA CBA H10 108.586 1.50 +WUF CGA CBA H11 108.586 1.50 +WUF CAA CBA H10 108.790 1.50 +WUF CAA CBA H11 108.790 1.50 +WUF H10 CBA H11 107.505 1.50 +WUF O1A CGA CBA 117.968 3.00 +WUF O1A CGA O2A 124.063 1.82 +WUF CBA CGA O2A 117.968 3.00 +WUF NB C1B CHB 122.477 3.00 +WUF NB C1B C2B 109.291 1.50 +WUF CHB C1B C2B 128.232 3.00 +WUF C1B C2B C3B 108.186 3.00 +WUF C1B C2B CMB 126.778 1.50 +WUF C3B C2B CMB 125.036 3.00 +WUF C4B C3B C2B 107.432 3.00 +WUF C4B C3B CAB 126.798 3.00 +WUF C2B C3B CAB 125.770 3.00 +WUF CHC C4B NB 121.757 3.00 +WUF CHC C4B C3B 128.949 3.00 +WUF NB C4B C3B 109.294 2.29 +WUF C2B CMB H13 109.572 1.50 +WUF C2B CMB H14 109.572 1.50 +WUF C2B CMB H15 109.572 1.50 +WUF H13 CMB H14 109.322 1.87 +WUF H13 CMB H15 109.322 1.87 +WUF H14 CMB H15 109.322 1.87 +WUF C3B CAB CBB 127.109 3.00 +WUF C3B CAB H16 116.019 1.61 +WUF CBB CAB H16 116.872 2.59 +WUF CAB CBB H17 119.970 1.50 +WUF CAB CBB H18 119.970 1.50 +WUF H17 CBB H18 120.061 1.50 +WUF C2C C1C NC 109.291 1.50 +WUF C2C C1C CHC 128.232 3.00 +WUF NC C1C CHC 122.477 3.00 +WUF C3C C2C CMC 125.036 3.00 +WUF C3C C2C C1C 108.186 3.00 +WUF CMC C2C C1C 126.778 1.50 +WUF CAC C3C C4C 126.798 3.00 +WUF CAC C3C C2C 125.770 3.00 +WUF C4C C3C C2C 107.432 3.00 +WUF CHD C4C C3C 128.949 3.00 +WUF CHD C4C NC 121.757 3.00 +WUF C3C C4C NC 109.294 2.29 +WUF C2C CMC H19 109.572 1.50 +WUF C2C CMC H20 109.572 1.50 +WUF C2C CMC H21 109.572 1.50 +WUF H19 CMC H20 109.322 1.87 +WUF H19 CMC H21 109.322 1.87 +WUF H20 CMC H21 109.322 1.87 +WUF CBC CAC C3C 127.109 3.00 +WUF CBC CAC H22 116.872 2.59 +WUF C3C CAC H22 116.019 1.61 +WUF CAC CBC H23 119.970 1.50 +WUF CAC CBC H24 119.970 1.50 +WUF H23 CBC H24 120.061 1.50 +WUF C2D C1D CHD 128.506 3.00 +WUF C2D C1D ND 108.743 1.50 +WUF CHD C1D ND 122.751 3.00 +WUF CMD C2D C3D 124.744 3.00 +WUF CMD C2D C1D 126.624 1.50 +WUF C3D C2D C1D 108.632 3.00 +WUF CAD C3D C2D 125.990 1.50 +WUF CAD C3D C4D 125.377 3.00 +WUF C2D C3D C4D 108.632 3.00 +WUF C3D C4D CHA 128.506 3.00 +WUF C3D C4D ND 108.743 1.50 +WUF CHA C4D ND 122.751 3.00 +WUF C2D CMD H25 109.572 1.50 +WUF C2D CMD H26 109.572 1.50 +WUF C2D CMD H27 109.572 1.50 +WUF H25 CMD H26 109.322 1.87 +WUF H25 CMD H27 109.322 1.87 +WUF H26 CMD H27 109.322 1.87 +WUF CBD CAD C3D 113.932 3.00 +WUF CBD CAD H28 108.631 1.50 +WUF CBD CAD H29 108.631 1.50 +WUF C3D CAD H28 109.001 1.50 +WUF C3D CAD H29 109.001 1.50 +WUF H28 CAD H29 107.419 2.31 +WUF CGD CBD CAD 114.716 3.00 +WUF CGD CBD H30 108.586 1.50 +WUF CGD CBD H31 108.586 1.50 +WUF CAD CBD H30 108.790 1.50 +WUF CAD CBD H31 108.790 1.50 +WUF H30 CBD H31 107.505 1.50 +WUF O1D CGD O2D 124.063 1.82 +WUF O1D CGD CBD 117.968 3.00 +WUF O2D CGD CBD 117.968 3.00 +WUF C1A NA C4A 105.249 3.00 +WUF C4B NB C1B 105.796 3.00 +WUF C4C NC C1C 105.796 3.00 +WUF C1D ND C4D 105.249 3.00 +WUF C02 C01 H33 118.505 3.00 +WUF C02 C01 H34 118.505 3.00 +WUF H33 C01 H34 122.989 3.00 +WUF C01 C02 C03 121.040 2.81 +WUF C01 C02 C07 121.040 2.81 +WUF C03 C02 C07 117.920 1.50 +WUF C02 C03 C04 121.455 2.46 +WUF C02 C03 H35 118.968 3.00 +WUF C04 C03 H35 119.577 3.00 +WUF C03 C04 C05 119.704 1.50 +WUF C03 C04 H36 120.269 3.00 +WUF C05 C04 H36 120.027 3.00 +WUF C04 C05 C06 119.762 2.67 +WUF C04 C05 H37 120.119 3.00 +WUF C06 C05 H37 120.119 3.00 +WUF C07 C06 C05 119.704 1.50 +WUF C07 C06 H38 120.269 3.00 +WUF C05 C06 H38 120.027 3.00 +WUF C02 C07 C06 121.455 2.46 +WUF C02 C07 H39 118.968 3.00 +WUF C06 C07 H39 119.577 3.00 +WUF NB FE NA 89.93 5.67 +WUF NB FE NC 89.93 5.67 +WUF NB FE ND 175.1 7.51 +WUF NB FE C01 90.52 3.75 +WUF NA FE NC 175.1 7.51 +WUF NA FE ND 89.93 5.67 +WUF NA FE C01 90.52 3.75 +WUF NC FE ND 89.93 5.67 +WUF NC FE C01 90.52 3.75 +WUF ND FE C01 90.52 3.75 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +WUF sp2_sp2_1 C3D C4D CHA C1A 180.000 5.0 2 +WUF sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +WUF sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +WUF const_0 CHB C1B C2B CMB 0.000 0.0 1 +WUF const_1 CHB C1B NB C4B 180.000 0.0 1 +WUF const_2 CMB C2B C3B CAB 0.000 0.0 1 +WUF sp2_sp3_2 C1B C2B CMB H13 150.000 20.0 6 +WUF const_3 CAB C3B C4B CHC 0.000 0.0 1 +WUF sp2_sp2_3 C4B C3B CAB CBB 180.000 5.0 2 +WUF const_4 CHC C4B NB C1B 180.000 0.0 1 +WUF sp2_sp2_4 C3B CAB CBB H17 180.000 5.0 2 +WUF sp2_sp2_5 NB C1B CHB C4A 0.000 5.0 2 +WUF sp2_sp2_6 NA C4A CHB C1B 0.000 5.0 2 +WUF const_5 CHC C1C C2C CMC 0.000 0.0 1 +WUF const_6 CHC C1C NC C4C 180.000 0.0 1 +WUF const_7 CMC C2C C3C CAC 0.000 0.0 1 +WUF sp2_sp3_3 C3C C2C CMC H19 150.000 20.0 6 +WUF const_8 CAC C3C C4C CHD 0.000 0.0 1 +WUF sp2_sp2_7 C4C C3C CAC CBC 180.000 5.0 2 +WUF const_9 CHD C4C NC C1C 180.000 0.0 1 +WUF sp2_sp2_8 C3C CAC CBC H23 180.000 5.0 2 +WUF const_10 CHD C1D C2D CMD 0.000 0.0 1 +WUF const_11 CHD C1D ND C4D 180.000 0.0 1 +WUF const_12 CMD C2D C3D CAD 0.000 0.0 1 +WUF sp2_sp3_4 C3D C2D CMD H25 150.000 20.0 6 +WUF sp2_sp2_9 NB C4B CHC C1C 0.000 5.0 2 +WUF sp2_sp2_10 C2C C1C CHC C4B 180.000 5.0 2 +WUF const_13 CAD C3D C4D CHA 0.000 0.0 1 +WUF sp2_sp3_5 C2D C3D CAD CBD -90.000 20.0 6 +WUF const_14 CHA C4D ND C1D 180.000 0.0 1 +WUF sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 +WUF sp2_sp3_6 O1D CGD CBD CAD 120.000 20.0 6 +WUF sp2_sp2_11 C3C C4C CHD C1D 180.000 5.0 2 +WUF sp2_sp2_12 C2D C1D CHD C4C 180.000 5.0 2 +WUF sp2_sp2_13 H33 C01 C02 C03 180.000 5.0 2 +WUF sp2_sp2_14 C01 C02 C03 C04 180.000 5.0 1 +WUF sp2_sp2_15 C01 C02 C07 C06 180.000 5.0 1 +WUF sp2_sp2_16 C02 C03 C04 C05 0.000 5.0 1 +WUF sp2_sp2_17 C03 C04 C05 C06 0.000 5.0 1 +WUF sp2_sp2_18 C04 C05 C06 C07 0.000 5.0 1 +WUF sp2_sp2_19 C05 C06 C07 C02 0.000 5.0 1 +WUF const_15 CHA C1A NA C4A 180.000 0.0 1 +WUF const_16 CHA C1A C2A CAA 0.000 0.0 1 +WUF const_17 CAA C2A C3A CMA 0.000 0.0 1 +WUF sp2_sp3_7 C1A C2A CAA CBA -90.000 20.0 6 +WUF const_18 CMA C3A C4A CHB 0.000 0.0 1 +WUF sp2_sp3_8 C2A C3A CMA H5 150.000 20.0 6 +WUF const_19 CHB C4A NA C1A 180.000 0.0 1 +WUF sp3_sp3_2 C2A CAA CBA CGA 180.000 10.0 3 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +WUF plan-22 FE 0.060 +WUF plan-22 ND 0.060 +WUF plan-22 C1D 0.060 +WUF plan-22 C4D 0.060 +WUF plan-23 FE 0.060 +WUF plan-23 NC 0.060 +WUF plan-23 C4C 0.060 +WUF plan-23 C1C 0.060 +WUF plan-24 FE 0.060 +WUF plan-24 NA 0.060 +WUF plan-24 C1A 0.060 +WUF plan-24 C4A 0.060 +WUF plan-25 FE 0.060 +WUF plan-25 NB 0.060 +WUF plan-25 C4B 0.060 +WUF plan-25 C1B 0.060 +WUF plan-1 C1B 0.020 +WUF plan-1 C2B 0.020 +WUF plan-1 C3B 0.020 +WUF plan-1 C4B 0.020 +WUF plan-1 CAB 0.020 +WUF plan-1 CHB 0.020 +WUF plan-1 CHC 0.020 +WUF plan-1 CMB 0.020 +WUF plan-1 NB 0.020 +WUF plan-2 C1C 0.020 +WUF plan-2 C2C 0.020 +WUF plan-2 C3C 0.020 +WUF plan-2 C4C 0.020 +WUF plan-2 CAC 0.020 +WUF plan-2 CHC 0.020 +WUF plan-2 CHD 0.020 +WUF plan-2 CMC 0.020 +WUF plan-2 NC 0.020 +WUF plan-3 C1D 0.020 +WUF plan-3 C2D 0.020 +WUF plan-3 C3D 0.020 +WUF plan-3 C4D 0.020 +WUF plan-3 CAD 0.020 +WUF plan-3 CHA 0.020 +WUF plan-3 CHD 0.020 +WUF plan-3 CMD 0.020 +WUF plan-3 ND 0.020 +WUF plan-4 C1A 0.020 +WUF plan-4 C2A 0.020 +WUF plan-4 C3A 0.020 +WUF plan-4 C4A 0.020 +WUF plan-4 CAA 0.020 +WUF plan-4 CHA 0.020 +WUF plan-4 CHB 0.020 +WUF plan-4 CMA 0.020 +WUF plan-4 NA 0.020 +WUF plan-5 C1A 0.020 +WUF plan-5 C4D 0.020 +WUF plan-5 CHA 0.020 +WUF plan-5 H1 0.020 +WUF plan-6 C1B 0.020 +WUF plan-6 C4A 0.020 +WUF plan-6 CHB 0.020 +WUF plan-6 H2 0.020 +WUF plan-7 C1C 0.020 +WUF plan-7 C4B 0.020 +WUF plan-7 CHC 0.020 +WUF plan-7 H3 0.020 +WUF plan-8 C1D 0.020 +WUF plan-8 C4C 0.020 +WUF plan-8 CHD 0.020 +WUF plan-8 H4 0.020 +WUF plan-9 CBA 0.020 +WUF plan-9 CGA 0.020 +WUF plan-9 O1A 0.020 +WUF plan-9 O2A 0.020 +WUF plan-10 C3B 0.020 +WUF plan-10 CAB 0.020 +WUF plan-10 CBB 0.020 +WUF plan-10 H16 0.020 +WUF plan-11 CAB 0.020 +WUF plan-11 CBB 0.020 +WUF plan-11 H17 0.020 +WUF plan-11 H18 0.020 +WUF plan-12 C3C 0.020 +WUF plan-12 CAC 0.020 +WUF plan-12 CBC 0.020 +WUF plan-12 H22 0.020 +WUF plan-13 CAC 0.020 +WUF plan-13 CBC 0.020 +WUF plan-13 H23 0.020 +WUF plan-13 H24 0.020 +WUF plan-14 CBD 0.020 +WUF plan-14 CGD 0.020 +WUF plan-14 O1D 0.020 +WUF plan-14 O2D 0.020 +WUF plan-15 C01 0.020 +WUF plan-15 C02 0.020 +WUF plan-15 H33 0.020 +WUF plan-15 H34 0.020 +WUF plan-16 C01 0.020 +WUF plan-16 C02 0.020 +WUF plan-16 C03 0.020 +WUF plan-16 C07 0.020 +WUF plan-17 C02 0.020 +WUF plan-17 C03 0.020 +WUF plan-17 C04 0.020 +WUF plan-17 H35 0.020 +WUF plan-18 C03 0.020 +WUF plan-18 C04 0.020 +WUF plan-18 C05 0.020 +WUF plan-18 H36 0.020 +WUF plan-19 C04 0.020 +WUF plan-19 C05 0.020 +WUF plan-19 C06 0.020 +WUF plan-19 H37 0.020 +WUF plan-20 C05 0.020 +WUF plan-20 C06 0.020 +WUF plan-20 C07 0.020 +WUF plan-20 H38 0.020 +WUF plan-21 C02 0.020 +WUF plan-21 C06 0.020 +WUF plan-21 C07 0.020 +WUF plan-21 H39 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +WUF ring-1 C1B YES +WUF ring-1 C2B YES +WUF ring-1 C3B YES +WUF ring-1 C4B YES +WUF ring-1 NB YES +WUF ring-2 C1C YES +WUF ring-2 C2C YES +WUF ring-2 C3C YES +WUF ring-2 C4C YES +WUF ring-2 NC YES +WUF ring-3 C1D YES +WUF ring-3 C2D YES +WUF ring-3 C3D YES +WUF ring-3 C4D YES +WUF ring-3 ND YES +WUF ring-4 C1A YES +WUF ring-4 C2A YES +WUF ring-4 C3A YES +WUF ring-4 C4A YES +WUF ring-4 NA YES +WUF ring-5 C02 NO +WUF ring-5 C03 NO +WUF ring-5 C04 NO +WUF ring-5 C05 NO +WUF ring-5 C06 NO +WUF ring-5 C07 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WUF acedrg 311 'dictionary generator' +WUF 'acedrg_database' 12 'data source' +WUF rdkit 2019.09.1 'Chemoinformatics tool' +WUF servalcat 0.4.93 'optimization tool' +WUF metalCoord 0.1.63 'metal coordination analysis' diff --git a/w/WUP.cif b/w/WUP.cif new file mode 100644 index 000000000..11f036cde --- /dev/null +++ b/w/WUP.cif @@ -0,0 +1,539 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +WUP WUP "5,15-Diphenylporphyrin containing FE" NON-POLYMER 56 36 . + +data_comp_WUP +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +WUP FE FE FE FE 2.00 66.076 -55.254 -8.537 +WUP C32 C32 C CR16 0 71.295 -53.021 -10.214 +WUP C31 C31 C CR16 0 72.499 -52.360 -10.384 +WUP C30 C30 C CR16 0 73.004 -51.571 -9.379 +WUP C29 C29 C CR16 0 72.300 -51.427 -8.208 +WUP C28 C28 C CR16 0 71.095 -52.086 -8.033 +WUP C21 C21 C CR6 0 70.534 -52.843 -9.060 +WUP C18 C18 C C 0 69.239 -53.591 -8.842 +WUP C8 C8 C CR5 0 68.076 -52.785 -8.570 +WUP C7 C7 C CR15 0 67.962 -51.392 -8.513 +WUP C6 C6 C CR15 0 66.687 -51.085 -8.243 +WUP N2 N2 N NRD5 -1 66.819 -53.307 -8.350 +WUP C5 C5 C CR5 0 65.993 -52.248 -8.128 +WUP C19 C19 C C1 0 64.590 -52.310 -7.862 +WUP C4 C4 C CR5 0 63.727 -53.450 -7.857 +WUP N1 N1 N NRD5 1 64.100 -54.743 -8.062 +WUP C3 C3 C CR15 0 62.381 -53.377 -7.681 +WUP C2 C2 C CR15 0 61.889 -54.620 -7.754 +WUP C12 C12 C CR5 0 69.209 -55.018 -9.042 +WUP C11 C11 C CR15 0 70.264 -55.893 -9.308 +WUP C10 C10 C CR15 0 69.771 -57.134 -9.400 +WUP N3 N3 N NRD5 1 68.061 -55.776 -8.955 +WUP C9 C9 C CR5 0 68.431 -57.066 -9.184 +WUP C17 C17 C C1 0 67.565 -58.204 -9.197 +WUP C16 C16 C CR5 0 66.165 -58.268 -8.914 +WUP C15 C15 C CR15 0 65.458 -59.427 -8.855 +WUP C14 C14 C CR15 0 64.189 -59.119 -8.561 +WUP N4 N4 N NRD5 -1 65.346 -57.210 -8.664 +WUP C13 C13 C CR5 0 64.083 -57.729 -8.472 +WUP C20 C20 C C 0 62.929 -56.932 -8.145 +WUP C1 C1 C CR5 0 62.952 -55.502 -7.973 +WUP C22 C22 C CR6 0 61.572 -57.597 -8.117 +WUP C27 C27 C CR16 0 60.791 -57.567 -6.964 +WUP C26 C26 C CR16 0 59.564 -58.207 -6.915 +WUP C25 C25 C CR16 0 59.129 -58.952 -7.984 +WUP C24 C24 C CR16 0 59.911 -59.047 -9.110 +WUP C23 C23 C CR16 0 61.139 -58.409 -9.163 +WUP H1 H1 H H 0 70.952 -53.546 -10.917 +WUP H2 H2 H H 0 72.980 -52.461 -11.189 +WUP H3 H3 H H 0 73.831 -51.130 -9.493 +WUP H4 H4 H H 0 72.644 -50.887 -7.516 +WUP H5 H5 H H 0 70.615 -51.968 -7.231 +WUP H6 H6 H H 0 68.659 -50.771 -8.635 +WUP H7 H7 H H 0 66.343 -50.212 -8.145 +WUP H8 H8 H H 0 64.174 -51.482 -7.661 +WUP H9 H9 H H 0 61.875 -52.596 -7.529 +WUP H10 H10 H H 0 60.982 -54.854 -7.659 +WUP H11 H11 H H 0 71.169 -55.656 -9.411 +WUP H12 H12 H H 0 70.274 -57.912 -9.577 +WUP H13 H13 H H 0 67.975 -59.028 -9.425 +WUP H14 H14 H H 0 65.795 -60.299 -8.981 +WUP H15 H15 H H 0 63.485 -59.736 -8.460 +WUP H16 H16 H H 0 61.071 -57.046 -6.230 +WUP H17 H17 H H 0 59.030 -58.139 -6.141 +WUP H18 H18 H H 0 58.298 -59.396 -7.945 +WUP H19 H19 H H 0 59.615 -59.558 -9.845 +WUP H20 H20 H H 0 61.658 -58.470 -9.947 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +WUP C32 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +WUP C31 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +WUP C30 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +WUP C29 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +WUP C28 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +WUP C21 C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +WUP C18 C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +WUP C8 C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +WUP C7 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WUP C6 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WUP N2 N[5a](C[5a]C[5a]C)2{2|H<1>} +WUP C5 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +WUP C19 C(C[5a]C[5a]N[5a])2(H) +WUP C4 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +WUP N1 N[5a](C[5a]C[5a]C)2{2|H<1>} +WUP C3 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WUP C2 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WUP C12 C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +WUP C11 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WUP C10 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WUP N3 N[5a](C[5a]C[5a]C)2{2|H<1>} +WUP C9 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +WUP C17 C(C[5a]C[5a]N[5a])2(H) +WUP C16 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +WUP C15 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WUP C14 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WUP N4 N[5a](C[5a]C[5a]C)2{2|H<1>} +WUP C13 C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +WUP C20 C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +WUP C1 C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +WUP C22 C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +WUP C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +WUP C26 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +WUP C25 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +WUP C24 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +WUP C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +WUP H1 H(C[6a]C[6a]2) +WUP H2 H(C[6a]C[6a]2) +WUP H3 H(C[6a]C[6a]2) +WUP H4 H(C[6a]C[6a]2) +WUP H5 H(C[6a]C[6a]2) +WUP H6 H(C[5a]C[5a]2) +WUP H7 H(C[5a]C[5a]2) +WUP H8 H(CC[5a]2) +WUP H9 H(C[5a]C[5a]2) +WUP H10 H(C[5a]C[5a]2) +WUP H11 H(C[5a]C[5a]2) +WUP H12 H(C[5a]C[5a]2) +WUP H13 H(CC[5a]2) +WUP H14 H(C[5a]C[5a]2) +WUP H15 H(C[5a]C[5a]2) +WUP H16 H(C[6a]C[6a]2) +WUP H17 H(C[6a]C[6a]2) +WUP H18 H(C[6a]C[6a]2) +WUP H19 H(C[6a]C[6a]2) +WUP H20 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +WUP N3 FE SINGLE n 2.04 0.09 2.04 0.09 +WUP N4 FE SINGLE n 2.04 0.09 2.04 0.09 +WUP FE N2 SINGLE n 2.04 0.09 2.04 0.09 +WUP FE N1 SINGLE n 2.04 0.09 2.04 0.09 +WUP C32 C31 DOUBLE y 1.385 0.0100 1.385 0.0100 +WUP C31 C30 SINGLE y 1.376 0.0151 1.376 0.0151 +WUP C32 C21 SINGLE y 1.388 0.0127 1.388 0.0127 +WUP C30 C29 DOUBLE y 1.376 0.0130 1.376 0.0130 +WUP C24 C23 DOUBLE y 1.385 0.0100 1.385 0.0100 +WUP C22 C23 SINGLE y 1.388 0.0127 1.388 0.0127 +WUP C25 C24 SINGLE y 1.376 0.0130 1.376 0.0130 +WUP C11 C10 DOUBLE y 1.351 0.0167 1.351 0.0167 +WUP C12 C11 SINGLE y 1.383 0.0200 1.383 0.0200 +WUP C10 C9 SINGLE y 1.370 0.0200 1.370 0.0200 +WUP C21 C18 SINGLE n 1.497 0.0112 1.497 0.0112 +WUP C28 C21 DOUBLE y 1.388 0.0127 1.388 0.0127 +WUP C18 C12 DOUBLE n 1.402 0.0200 1.402 0.0200 +WUP C12 N3 SINGLE y 1.359 0.0200 1.359 0.0200 +WUP C9 C17 SINGLE n 1.434 0.0200 1.434 0.0200 +WUP N3 C9 DOUBLE y 1.353 0.0200 1.353 0.0200 +WUP C17 C16 DOUBLE n 1.434 0.0200 1.434 0.0200 +WUP C18 C8 SINGLE n 1.402 0.0200 1.402 0.0200 +WUP C16 C15 SINGLE y 1.370 0.0200 1.370 0.0200 +WUP C16 N4 SINGLE y 1.353 0.0200 1.353 0.0200 +WUP C15 C14 DOUBLE y 1.351 0.0167 1.351 0.0167 +WUP N4 C13 SINGLE y 1.359 0.0200 1.359 0.0200 +WUP C8 C7 DOUBLE y 1.383 0.0200 1.383 0.0200 +WUP C8 N2 SINGLE y 1.359 0.0200 1.359 0.0200 +WUP C14 C13 SINGLE y 1.383 0.0200 1.383 0.0200 +WUP C13 C20 DOUBLE n 1.402 0.0200 1.402 0.0200 +WUP C7 C6 SINGLE y 1.351 0.0167 1.351 0.0167 +WUP N2 C5 SINGLE y 1.353 0.0200 1.353 0.0200 +WUP C20 C22 SINGLE n 1.497 0.0112 1.497 0.0112 +WUP C20 C1 SINGLE n 1.402 0.0200 1.402 0.0200 +WUP C29 C28 SINGLE y 1.385 0.0100 1.385 0.0100 +WUP C6 C5 DOUBLE y 1.370 0.0200 1.370 0.0200 +WUP C22 C27 DOUBLE y 1.388 0.0127 1.388 0.0127 +WUP C26 C25 DOUBLE y 1.376 0.0151 1.376 0.0151 +WUP N1 C1 DOUBLE y 1.359 0.0200 1.359 0.0200 +WUP C4 N1 SINGLE y 1.353 0.0200 1.353 0.0200 +WUP C5 C19 SINGLE n 1.434 0.0200 1.434 0.0200 +WUP C2 C1 SINGLE y 1.383 0.0200 1.383 0.0200 +WUP C19 C4 DOUBLE n 1.434 0.0200 1.434 0.0200 +WUP C4 C3 SINGLE y 1.370 0.0200 1.370 0.0200 +WUP C3 C2 DOUBLE y 1.351 0.0167 1.351 0.0167 +WUP C27 C26 SINGLE y 1.385 0.0100 1.385 0.0100 +WUP C32 H1 SINGLE n 1.085 0.0150 0.942 0.0169 +WUP C31 H2 SINGLE n 1.085 0.0150 0.943 0.0175 +WUP C30 H3 SINGLE n 1.085 0.0150 0.944 0.0170 +WUP C29 H4 SINGLE n 1.085 0.0150 0.943 0.0175 +WUP C28 H5 SINGLE n 1.085 0.0150 0.942 0.0169 +WUP C7 H6 SINGLE n 1.085 0.0150 0.943 0.0139 +WUP C6 H7 SINGLE n 1.085 0.0150 0.943 0.0139 +WUP C19 H8 SINGLE n 1.085 0.0150 0.948 0.0107 +WUP C3 H9 SINGLE n 1.085 0.0150 0.943 0.0139 +WUP C2 H10 SINGLE n 1.085 0.0150 0.943 0.0139 +WUP C11 H11 SINGLE n 1.085 0.0150 0.943 0.0139 +WUP C10 H12 SINGLE n 1.085 0.0150 0.943 0.0139 +WUP C17 H13 SINGLE n 1.085 0.0150 0.948 0.0107 +WUP C15 H14 SINGLE n 1.085 0.0150 0.943 0.0139 +WUP C14 H15 SINGLE n 1.085 0.0150 0.943 0.0139 +WUP C27 H16 SINGLE n 1.085 0.0150 0.942 0.0169 +WUP C26 H17 SINGLE n 1.085 0.0150 0.943 0.0175 +WUP C25 H18 SINGLE n 1.085 0.0150 0.944 0.0170 +WUP C24 H19 SINGLE n 1.085 0.0150 0.943 0.0175 +WUP C23 H20 SINGLE n 1.085 0.0150 0.942 0.0169 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +WUP FE N3 C12 126.9325 5.0 +WUP FE N3 C9 126.9325 5.0 +WUP FE N4 C16 126.9325 5.0 +WUP FE N4 C13 126.9325 5.0 +WUP FE N2 C8 126.9325 5.0 +WUP FE N2 C5 126.9325 5.0 +WUP FE N1 C1 126.9325 5.0 +WUP FE N1 C4 126.9325 5.0 +WUP C31 C32 C21 120.559 1.50 +WUP C31 C32 H1 119.724 1.50 +WUP C21 C32 H1 119.717 1.50 +WUP C32 C31 C30 120.230 1.50 +WUP C32 C31 H2 119.830 1.50 +WUP C30 C31 H2 119.940 1.50 +WUP C31 C30 C29 119.922 1.50 +WUP C31 C30 H3 120.039 1.50 +WUP C29 C30 H3 120.039 1.50 +WUP C30 C29 C28 120.230 1.50 +WUP C30 C29 H4 119.940 1.50 +WUP C28 C29 H4 119.830 1.50 +WUP C21 C28 C29 120.559 1.50 +WUP C21 C28 H5 119.717 1.50 +WUP C29 C28 H5 119.724 1.50 +WUP C32 C21 C18 120.750 1.50 +WUP C32 C21 C28 118.500 1.50 +WUP C18 C21 C28 120.750 1.50 +WUP C21 C18 C12 116.754 3.00 +WUP C21 C18 C8 116.754 3.00 +WUP C12 C18 C8 126.493 3.00 +WUP C18 C8 C7 128.983 3.00 +WUP C18 C8 N2 122.611 3.00 +WUP C7 C8 N2 108.406 1.50 +WUP C8 C7 C6 108.413 3.00 +WUP C8 C7 H6 125.330 3.00 +WUP C6 C7 H6 126.258 1.50 +WUP C7 C6 C5 107.995 3.00 +WUP C7 C6 H7 125.406 1.50 +WUP C5 C6 H7 126.598 1.50 +WUP C8 N2 C5 106.135 1.50 +WUP N2 C5 C6 109.051 2.03 +WUP N2 C5 C19 122.380 3.00 +WUP C6 C5 C19 128.569 3.00 +WUP C5 C19 C4 124.237 3.00 +WUP C5 C19 H8 117.882 3.00 +WUP C4 C19 H8 117.882 3.00 +WUP N1 C4 C19 122.380 3.00 +WUP N1 C4 C3 109.051 2.03 +WUP C19 C4 C3 128.569 3.00 +WUP C1 N1 C4 106.135 1.50 +WUP C4 C3 C2 107.995 3.00 +WUP C4 C3 H9 126.598 1.50 +WUP C2 C3 H9 125.406 1.50 +WUP C1 C2 C3 108.413 3.00 +WUP C1 C2 H10 125.330 3.00 +WUP C3 C2 H10 126.258 1.50 +WUP C11 C12 C18 128.983 3.00 +WUP C11 C12 N3 108.406 1.50 +WUP C18 C12 N3 122.611 3.00 +WUP C10 C11 C12 108.413 3.00 +WUP C10 C11 H11 126.258 1.50 +WUP C12 C11 H11 125.330 3.00 +WUP C11 C10 C9 107.995 3.00 +WUP C11 C10 H12 125.406 1.50 +WUP C9 C10 H12 126.598 1.50 +WUP C12 N3 C9 106.135 1.50 +WUP C10 C9 C17 128.569 3.00 +WUP C10 C9 N3 109.051 2.03 +WUP C17 C9 N3 122.380 3.00 +WUP C9 C17 C16 124.237 3.00 +WUP C9 C17 H13 117.882 3.00 +WUP C16 C17 H13 117.882 3.00 +WUP C17 C16 C15 128.569 3.00 +WUP C17 C16 N4 122.380 3.00 +WUP C15 C16 N4 109.051 2.03 +WUP C16 C15 C14 107.995 3.00 +WUP C16 C15 H14 126.598 1.50 +WUP C14 C15 H14 125.406 1.50 +WUP C15 C14 C13 108.413 3.00 +WUP C15 C14 H15 126.258 1.50 +WUP C13 C14 H15 125.330 3.00 +WUP C16 N4 C13 106.135 1.50 +WUP N4 C13 C14 108.406 1.50 +WUP N4 C13 C20 122.611 3.00 +WUP C14 C13 C20 128.983 3.00 +WUP C13 C20 C22 116.754 3.00 +WUP C13 C20 C1 126.493 3.00 +WUP C22 C20 C1 116.754 3.00 +WUP C20 C1 N1 122.611 3.00 +WUP C20 C1 C2 128.983 3.00 +WUP N1 C1 C2 108.406 1.50 +WUP C23 C22 C20 120.750 1.50 +WUP C23 C22 C27 118.500 1.50 +WUP C20 C22 C27 120.750 1.50 +WUP C22 C27 C26 120.559 1.50 +WUP C22 C27 H16 119.717 1.50 +WUP C26 C27 H16 119.724 1.50 +WUP C25 C26 C27 120.230 1.50 +WUP C25 C26 H17 119.940 1.50 +WUP C27 C26 H17 119.830 1.50 +WUP C24 C25 C26 119.922 1.50 +WUP C24 C25 H18 120.039 1.50 +WUP C26 C25 H18 120.039 1.50 +WUP C23 C24 C25 120.230 1.50 +WUP C23 C24 H19 119.830 1.50 +WUP C25 C24 H19 119.940 1.50 +WUP C24 C23 C22 120.559 1.50 +WUP C24 C23 H20 119.724 1.50 +WUP C22 C23 H20 119.717 1.50 +WUP N4 FE N1 89.77 6.92 +WUP N4 FE N2 172.48 12.51 +WUP N4 FE N3 89.77 6.92 +WUP N1 FE N2 89.77 6.92 +WUP N1 FE N3 172.48 12.51 +WUP N2 FE N3 89.77 6.92 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +WUP const_0 C30 C31 C32 C21 0.000 0.0 1 +WUP const_1 C18 C21 C32 C31 180.000 0.0 1 +WUP const_2 C19 C5 N2 C8 180.000 0.0 1 +WUP sp2_sp2_1 C4 C19 C5 N2 0.000 5.0 2 +WUP sp2_sp2_2 C5 C19 C4 N1 0.000 5.0 2 +WUP const_3 C19 C4 N1 C1 180.000 0.0 1 +WUP const_4 C2 C3 C4 C19 180.000 0.0 1 +WUP const_5 C20 C1 N1 C4 180.000 0.0 1 +WUP const_6 C1 C2 C3 C4 0.000 0.0 1 +WUP const_7 C20 C1 C2 C3 180.000 0.0 1 +WUP const_8 C10 C11 C12 C18 180.000 0.0 1 +WUP const_9 C18 C12 N3 C9 180.000 0.0 1 +WUP const_10 C9 C10 C11 C12 0.000 0.0 1 +WUP const_11 C11 C10 C9 C17 180.000 0.0 1 +WUP const_12 C29 C30 C31 C32 0.000 0.0 1 +WUP const_13 C17 C9 N3 C12 180.000 0.0 1 +WUP sp2_sp2_3 C16 C17 C9 C10 180.000 5.0 2 +WUP sp2_sp2_4 C15 C16 C17 C9 180.000 5.0 2 +WUP const_14 C14 C15 C16 C17 180.000 0.0 1 +WUP const_15 C17 C16 N4 C13 180.000 0.0 1 +WUP const_16 C13 C14 C15 C16 0.000 0.0 1 +WUP const_17 C20 C13 C14 C15 180.000 0.0 1 +WUP const_18 C20 C13 N4 C16 180.000 0.0 1 +WUP sp2_sp2_5 N4 C13 C20 C22 0.000 5.0 2 +WUP sp2_sp2_6 N1 C1 C20 C13 0.000 5.0 2 +WUP sp2_sp2_7 C13 C20 C22 C23 180.000 5.0 2 +WUP const_19 C28 C29 C30 C31 0.000 0.0 1 +WUP const_20 C20 C22 C27 C26 180.000 0.0 1 +WUP const_21 C20 C22 C23 C24 180.000 0.0 1 +WUP const_22 C25 C26 C27 C22 0.000 0.0 1 +WUP const_23 C24 C25 C26 C27 0.000 0.0 1 +WUP const_24 C23 C24 C25 C26 0.000 0.0 1 +WUP const_25 C22 C23 C24 C25 0.000 0.0 1 +WUP const_26 C21 C28 C29 C30 0.000 0.0 1 +WUP const_27 C18 C21 C28 C29 180.000 0.0 1 +WUP sp2_sp2_8 C12 C18 C21 C32 180.000 5.0 2 +WUP sp2_sp2_9 C11 C12 C18 C21 180.000 5.0 2 +WUP sp2_sp2_10 C21 C18 C8 C7 180.000 5.0 2 +WUP const_28 C18 C8 N2 C5 180.000 0.0 1 +WUP const_29 C6 C7 C8 C18 180.000 0.0 1 +WUP const_30 C5 C6 C7 C8 0.000 0.0 1 +WUP const_31 C19 C5 C6 C7 180.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +WUP plan-11 FE 0.060 +WUP plan-11 N3 0.060 +WUP plan-11 C12 0.060 +WUP plan-11 C9 0.060 +WUP plan-12 FE 0.060 +WUP plan-12 N4 0.060 +WUP plan-12 C16 0.060 +WUP plan-12 C13 0.060 +WUP plan-13 FE 0.060 +WUP plan-13 N2 0.060 +WUP plan-13 C8 0.060 +WUP plan-13 C5 0.060 +WUP plan-14 FE 0.060 +WUP plan-14 N1 0.060 +WUP plan-14 C1 0.060 +WUP plan-14 C4 0.060 +WUP plan-1 C18 0.020 +WUP plan-1 C21 0.020 +WUP plan-1 C28 0.020 +WUP plan-1 C29 0.020 +WUP plan-1 C30 0.020 +WUP plan-1 C31 0.020 +WUP plan-1 C32 0.020 +WUP plan-1 H1 0.020 +WUP plan-1 H2 0.020 +WUP plan-1 H3 0.020 +WUP plan-1 H4 0.020 +WUP plan-1 H5 0.020 +WUP plan-2 C18 0.020 +WUP plan-2 C19 0.020 +WUP plan-2 C5 0.020 +WUP plan-2 C6 0.020 +WUP plan-2 C7 0.020 +WUP plan-2 C8 0.020 +WUP plan-2 H6 0.020 +WUP plan-2 H7 0.020 +WUP plan-2 N2 0.020 +WUP plan-3 C1 0.020 +WUP plan-3 C19 0.020 +WUP plan-3 C2 0.020 +WUP plan-3 C20 0.020 +WUP plan-3 C3 0.020 +WUP plan-3 C4 0.020 +WUP plan-3 H10 0.020 +WUP plan-3 H9 0.020 +WUP plan-3 N1 0.020 +WUP plan-4 C10 0.020 +WUP plan-4 C11 0.020 +WUP plan-4 C12 0.020 +WUP plan-4 C17 0.020 +WUP plan-4 C18 0.020 +WUP plan-4 C9 0.020 +WUP plan-4 H11 0.020 +WUP plan-4 H12 0.020 +WUP plan-4 N3 0.020 +WUP plan-5 C13 0.020 +WUP plan-5 C14 0.020 +WUP plan-5 C15 0.020 +WUP plan-5 C16 0.020 +WUP plan-5 C17 0.020 +WUP plan-5 C20 0.020 +WUP plan-5 H14 0.020 +WUP plan-5 H15 0.020 +WUP plan-5 N4 0.020 +WUP plan-6 C20 0.020 +WUP plan-6 C22 0.020 +WUP plan-6 C23 0.020 +WUP plan-6 C24 0.020 +WUP plan-6 C25 0.020 +WUP plan-6 C26 0.020 +WUP plan-6 C27 0.020 +WUP plan-6 H16 0.020 +WUP plan-6 H17 0.020 +WUP plan-6 H18 0.020 +WUP plan-6 H19 0.020 +WUP plan-6 H20 0.020 +WUP plan-7 C12 0.020 +WUP plan-7 C18 0.020 +WUP plan-7 C21 0.020 +WUP plan-7 C8 0.020 +WUP plan-8 C19 0.020 +WUP plan-8 C4 0.020 +WUP plan-8 C5 0.020 +WUP plan-8 H8 0.020 +WUP plan-9 C16 0.020 +WUP plan-9 C17 0.020 +WUP plan-9 C9 0.020 +WUP plan-9 H13 0.020 +WUP plan-10 C1 0.020 +WUP plan-10 C13 0.020 +WUP plan-10 C20 0.020 +WUP plan-10 C22 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +WUP ring-1 C32 YES +WUP ring-1 C31 YES +WUP ring-1 C30 YES +WUP ring-1 C29 YES +WUP ring-1 C28 YES +WUP ring-1 C21 YES +WUP ring-2 C8 YES +WUP ring-2 C7 YES +WUP ring-2 C6 YES +WUP ring-2 N2 YES +WUP ring-2 C5 YES +WUP ring-3 C4 YES +WUP ring-3 N1 YES +WUP ring-3 C3 YES +WUP ring-3 C2 YES +WUP ring-3 C1 YES +WUP ring-4 C12 YES +WUP ring-4 C11 YES +WUP ring-4 C10 YES +WUP ring-4 N3 YES +WUP ring-4 C9 YES +WUP ring-5 C16 YES +WUP ring-5 C15 YES +WUP ring-5 C14 YES +WUP ring-5 N4 YES +WUP ring-5 C13 YES +WUP ring-6 C22 YES +WUP ring-6 C27 YES +WUP ring-6 C26 YES +WUP ring-6 C25 YES +WUP ring-6 C24 YES +WUP ring-6 C23 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WUP acedrg 311 'dictionary generator' +WUP 'acedrg_database' 12 'data source' +WUP rdkit 2019.09.1 'Chemoinformatics tool' +WUP servalcat 0.4.93 'optimization tool' +WUP metalCoord 0.1.63 'metal coordination analysis' diff --git a/w/WVP.cif b/w/WVP.cif new file mode 100644 index 000000000..21490f6e3 --- /dev/null +++ b/w/WVP.cif @@ -0,0 +1,555 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +WVP WVP "5,15-Bisethynyl-10,20-diphenylporphyrin containing FE" NON-POLYMER 60 40 . + +data_comp_WVP +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +WVP FE FE FE FE 2.00 37.100 -39.692 -3.931 +WVP CAF CAF C CR15 0 36.376 -43.553 -2.341 +WVP CAG CAG C CR15 0 37.467 -43.275 -1.621 +WVP CAH CAH C CR5 0 37.816 -41.946 -1.850 +WVP NAI NAI N NRD5 1 36.917 -41.433 -2.761 +WVP CAE CAE C CR5 0 36.011 -42.419 -3.017 +WVP CAD CAD C C 0 34.890 -42.316 -3.956 +WVP CBB CBB C CSP 0 33.890 -43.345 -3.862 +WVP CBD CBD C CSP 0 33.082 -44.208 -3.816 +WVP CAW CAW C CR5 0 34.763 -41.368 -5.068 +WVP NAX NAX N NRD5 -1 35.520 -40.246 -5.223 +WVP CAV CAV C CR15 0 33.875 -41.461 -6.106 +WVP CAU CAU C CR15 0 34.079 -40.420 -6.920 +WVP CAT CAT C CR5 0 35.080 -39.623 -6.373 +WVP CAC CAC C C 0 35.671 -38.418 -6.884 +WVP CAZ CAZ C CR6 0 35.295 -37.939 -8.267 +WVP CBE CBE C CR16 0 36.280 -37.560 -9.177 +WVP CBF CBF C CR16 0 35.945 -37.078 -10.432 +WVP CBG CBG C CR16 0 34.628 -36.880 -10.768 +WVP CBH CBH C CR16 0 33.642 -37.180 -9.861 +WVP CBI CBI C CR16 0 33.971 -37.664 -8.606 +WVP CAR CAR C CR5 0 36.437 -37.506 -6.083 +WVP NAS NAS N NRD5 1 37.126 -37.862 -4.945 +WVP CAQ CAQ C CR15 0 36.645 -36.145 -6.294 +WVP CAP CAP C CR15 0 37.426 -35.683 -5.313 +WVP CAO CAO C CR5 0 37.733 -36.732 -4.484 +WVP CAB CAB C C 0 38.573 -36.666 -3.282 +WVP CBA CBA C CSP 0 39.103 -35.373 -2.944 +WVP CBC CBC C CSP 0 39.543 -34.312 -2.659 +WVP CAM CAM C CR5 0 38.953 -37.776 -2.399 +WVP NAN NAN N NRD5 -1 38.523 -39.064 -2.536 +WVP CAL CAL C CR15 0 39.783 -37.691 -1.312 +WVP CAK CAK C CR15 0 39.880 -38.907 -0.768 +WVP CAJ CAJ C CR5 0 39.140 -39.796 -1.545 +WVP CAA CAA C C 0 38.916 -41.195 -1.303 +WVP CAY CAY C CR6 0 39.837 -41.885 -0.323 +WVP CBJ CBJ C CR16 0 39.346 -42.434 0.860 +WVP CBK CBK C CR16 0 40.197 -43.026 1.778 +WVP CBL CBL C CR16 0 41.555 -43.009 1.575 +WVP CBM CBM C CR16 0 42.067 -42.415 0.447 +WVP CBN CBN C CR16 0 41.221 -41.820 -0.474 +WVP H1 H1 H H 0 35.935 -44.386 -2.357 +WVP H2 H2 H H 0 37.912 -43.876 -1.050 +WVP H3 H3 H H 0 32.439 -44.904 -3.787 +WVP H4 H4 H H 0 33.242 -42.144 -6.249 +WVP H5 H5 H H 0 33.598 -40.241 -7.709 +WVP H6 H6 H H 0 37.186 -37.709 -8.966 +WVP H7 H7 H H 0 36.625 -36.874 -11.052 +WVP H8 H8 H H 0 34.402 -36.539 -11.619 +WVP H9 H9 H H 0 32.737 -37.045 -10.088 +WVP H10 H10 H H 0 33.284 -37.878 -7.999 +WVP H11 H11 H H 0 36.284 -35.632 -6.997 +WVP H12 H12 H H 0 37.712 -34.789 -5.225 +WVP H13 H13 H H 0 39.902 -33.462 -2.447 +WVP H14 H14 H H 0 40.213 -36.917 -0.987 +WVP H15 H15 H H 0 40.393 -39.128 -0.009 +WVP H16 H16 H H 0 38.415 -42.466 1.004 +WVP H17 H17 H H 0 39.842 -43.433 2.551 +WVP H18 H18 H H 0 42.134 -43.403 2.207 +WVP H19 H19 H H 0 42.999 -42.401 0.304 +WVP H20 H20 H H 0 41.583 -41.431 -1.251 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +WVP CAF C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WVP CAG C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WVP CAH C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +WVP NAI N[5a](C[5a]C[5a]C)2{2|H<1>} +WVP CAE C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]C){1|C<3>,1|H<1>} +WVP CAD C(C[5a]C[5a]N[5a])2(CC) +WVP CBB C(CC[5a]2)(CH) +WVP CBD C(CC)(H) +WVP CAW C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]C){1|C<3>,1|H<1>} +WVP NAX N[5a](C[5a]C[5a]C)2{2|H<1>} +WVP CAV C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WVP CAU C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WVP CAT C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +WVP CAC C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +WVP CAZ C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +WVP CBE C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +WVP CBF C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +WVP CBG C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +WVP CBH C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +WVP CBI C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +WVP CAR C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +WVP NAS N[5a](C[5a]C[5a]C)2{2|H<1>} +WVP CAQ C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WVP CAP C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WVP CAO C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]C){1|C<3>,1|H<1>} +WVP CAB C(C[5a]C[5a]N[5a])2(CC) +WVP CBA C(CC[5a]2)(CH) +WVP CBC C(CC)(H) +WVP CAM C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]C){1|C<3>,1|H<1>} +WVP NAN N[5a](C[5a]C[5a]C)2{2|H<1>} +WVP CAL C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WVP CAK C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WVP CAJ C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +WVP CAA C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +WVP CAY C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +WVP CBJ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +WVP CBK C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +WVP CBL C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +WVP CBM C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +WVP CBN C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +WVP H1 H(C[5a]C[5a]2) +WVP H2 H(C[5a]C[5a]2) +WVP H3 H(CC) +WVP H4 H(C[5a]C[5a]2) +WVP H5 H(C[5a]C[5a]2) +WVP H6 H(C[6a]C[6a]2) +WVP H7 H(C[6a]C[6a]2) +WVP H8 H(C[6a]C[6a]2) +WVP H9 H(C[6a]C[6a]2) +WVP H10 H(C[6a]C[6a]2) +WVP H11 H(C[5a]C[5a]2) +WVP H12 H(C[5a]C[5a]2) +WVP H13 H(CC) +WVP H14 H(C[5a]C[5a]2) +WVP H15 H(C[5a]C[5a]2) +WVP H16 H(C[6a]C[6a]2) +WVP H17 H(C[6a]C[6a]2) +WVP H18 H(C[6a]C[6a]2) +WVP H19 H(C[6a]C[6a]2) +WVP H20 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +WVP NAX FE SINGLE n 2.04 0.09 2.04 0.09 +WVP NAS FE SINGLE n 2.04 0.09 2.04 0.09 +WVP FE NAI SINGLE n 2.04 0.09 2.04 0.09 +WVP FE NAN SINGLE n 2.04 0.09 2.04 0.09 +WVP CBF CBG SINGLE y 1.376 0.0130 1.376 0.0130 +WVP CBE CBF DOUBLE y 1.385 0.0100 1.385 0.0100 +WVP CBG CBH DOUBLE y 1.376 0.0151 1.376 0.0151 +WVP CAZ CBE SINGLE y 1.388 0.0127 1.388 0.0127 +WVP CBH CBI SINGLE y 1.385 0.0100 1.385 0.0100 +WVP CAZ CBI DOUBLE y 1.388 0.0127 1.388 0.0127 +WVP CAC CAZ SINGLE n 1.497 0.0112 1.497 0.0112 +WVP CAU CAT DOUBLE y 1.383 0.0200 1.383 0.0200 +WVP CAV CAU SINGLE y 1.351 0.0167 1.351 0.0167 +WVP CAT CAC SINGLE n 1.402 0.0200 1.402 0.0200 +WVP CAC CAR DOUBLE n 1.402 0.0200 1.402 0.0200 +WVP NAX CAT SINGLE y 1.359 0.0200 1.359 0.0200 +WVP CAW CAV DOUBLE y 1.370 0.0200 1.370 0.0200 +WVP CAR CAQ SINGLE y 1.383 0.0200 1.383 0.0200 +WVP CAQ CAP DOUBLE y 1.351 0.0167 1.351 0.0167 +WVP CAR NAS SINGLE y 1.359 0.0200 1.359 0.0200 +WVP CAW NAX SINGLE y 1.349 0.0200 1.349 0.0200 +WVP CAP CAO SINGLE y 1.370 0.0200 1.370 0.0200 +WVP CAD CAW SINGLE n 1.457 0.0200 1.457 0.0200 +WVP NAS CAO DOUBLE y 1.349 0.0200 1.349 0.0200 +WVP CBB CBD TRIPLE n 1.183 0.0100 1.183 0.0100 +WVP CAD CBB SINGLE n 1.427 0.0200 1.427 0.0200 +WVP CAO CAB SINGLE n 1.457 0.0200 1.457 0.0200 +WVP CAE CAD DOUBLE n 1.457 0.0200 1.457 0.0200 +WVP CAB CBA SINGLE n 1.427 0.0200 1.427 0.0200 +WVP CAB CAM DOUBLE n 1.457 0.0200 1.457 0.0200 +WVP CBA CBC TRIPLE n 1.183 0.0100 1.183 0.0100 +WVP NAI CAE SINGLE y 1.349 0.0200 1.349 0.0200 +WVP CAF CAE SINGLE y 1.370 0.0200 1.370 0.0200 +WVP CAH NAI DOUBLE y 1.359 0.0200 1.359 0.0200 +WVP CAM NAN SINGLE y 1.349 0.0200 1.349 0.0200 +WVP CAM CAL SINGLE y 1.370 0.0200 1.370 0.0200 +WVP NAN CAJ SINGLE y 1.359 0.0200 1.359 0.0200 +WVP CAF CAG DOUBLE y 1.351 0.0167 1.351 0.0167 +WVP CAG CAH SINGLE y 1.383 0.0200 1.383 0.0200 +WVP CAH CAA SINGLE n 1.402 0.0200 1.402 0.0200 +WVP CAJ CAA DOUBLE n 1.402 0.0200 1.402 0.0200 +WVP CAK CAJ SINGLE y 1.383 0.0200 1.383 0.0200 +WVP CAL CAK DOUBLE y 1.351 0.0167 1.351 0.0167 +WVP CAA CAY SINGLE n 1.497 0.0112 1.497 0.0112 +WVP CAY CBN SINGLE y 1.388 0.0127 1.388 0.0127 +WVP CBM CBN DOUBLE y 1.385 0.0100 1.385 0.0100 +WVP CAY CBJ DOUBLE y 1.388 0.0127 1.388 0.0127 +WVP CBL CBM SINGLE y 1.376 0.0151 1.376 0.0151 +WVP CBJ CBK SINGLE y 1.385 0.0100 1.385 0.0100 +WVP CBK CBL DOUBLE y 1.376 0.0130 1.376 0.0130 +WVP CAF H1 SINGLE n 1.085 0.0150 0.943 0.0139 +WVP CAG H2 SINGLE n 1.085 0.0150 0.943 0.0139 +WVP CBD H3 SINGLE n 1.044 0.0220 0.947 0.0200 +WVP CAV H4 SINGLE n 1.085 0.0150 0.943 0.0139 +WVP CAU H5 SINGLE n 1.085 0.0150 0.943 0.0139 +WVP CBE H6 SINGLE n 1.085 0.0150 0.942 0.0169 +WVP CBF H7 SINGLE n 1.085 0.0150 0.943 0.0175 +WVP CBG H8 SINGLE n 1.085 0.0150 0.944 0.0170 +WVP CBH H9 SINGLE n 1.085 0.0150 0.943 0.0175 +WVP CBI H10 SINGLE n 1.085 0.0150 0.942 0.0169 +WVP CAQ H11 SINGLE n 1.085 0.0150 0.943 0.0139 +WVP CAP H12 SINGLE n 1.085 0.0150 0.943 0.0139 +WVP CBC H13 SINGLE n 1.044 0.0220 0.947 0.0200 +WVP CAL H14 SINGLE n 1.085 0.0150 0.943 0.0139 +WVP CAK H15 SINGLE n 1.085 0.0150 0.943 0.0139 +WVP CBJ H16 SINGLE n 1.085 0.0150 0.942 0.0169 +WVP CBK H17 SINGLE n 1.085 0.0150 0.943 0.0175 +WVP CBL H18 SINGLE n 1.085 0.0150 0.944 0.0170 +WVP CBM H19 SINGLE n 1.085 0.0150 0.943 0.0175 +WVP CBN H20 SINGLE n 1.085 0.0150 0.942 0.0169 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +WVP FE NAX CAT 126.9325 5.0 +WVP FE NAX CAW 126.9325 5.0 +WVP FE NAS CAR 126.9325 5.0 +WVP FE NAS CAO 126.9325 5.0 +WVP FE NAI CAE 126.9325 5.0 +WVP FE NAI CAH 126.9325 5.0 +WVP FE NAN CAM 126.9325 5.0 +WVP FE NAN CAJ 126.9325 5.0 +WVP CAE CAF CAG 107.995 3.00 +WVP CAE CAF H1 126.598 1.50 +WVP CAG CAF H1 125.406 1.50 +WVP CAF CAG CAH 108.413 3.00 +WVP CAF CAG H2 126.258 1.50 +WVP CAH CAG H2 125.330 3.00 +WVP NAI CAH CAG 108.406 1.50 +WVP NAI CAH CAA 122.611 3.00 +WVP CAG CAH CAA 128.983 3.00 +WVP CAE NAI CAH 106.135 1.50 +WVP CAD CAE NAI 122.201 3.00 +WVP CAD CAE CAF 128.749 3.00 +WVP NAI CAE CAF 109.051 2.03 +WVP CAW CAD CBB 117.915 3.00 +WVP CAW CAD CAE 124.170 3.00 +WVP CBB CAD CAE 117.915 3.00 +WVP CBD CBB CAD 180.000 3.00 +WVP CBB CBD H3 180.000 3.00 +WVP CAV CAW NAX 109.051 2.03 +WVP CAV CAW CAD 128.749 3.00 +WVP NAX CAW CAD 122.201 3.00 +WVP CAT NAX CAW 106.135 1.50 +WVP CAU CAV CAW 107.995 3.00 +WVP CAU CAV H4 125.406 1.50 +WVP CAW CAV H4 126.598 1.50 +WVP CAT CAU CAV 108.413 3.00 +WVP CAT CAU H5 125.330 3.00 +WVP CAV CAU H5 126.258 1.50 +WVP CAU CAT CAC 128.983 3.00 +WVP CAU CAT NAX 108.406 1.50 +WVP CAC CAT NAX 122.611 3.00 +WVP CAZ CAC CAT 116.754 3.00 +WVP CAZ CAC CAR 116.754 3.00 +WVP CAT CAC CAR 126.493 3.00 +WVP CBE CAZ CBI 118.500 1.50 +WVP CBE CAZ CAC 120.750 1.50 +WVP CBI CAZ CAC 120.750 1.50 +WVP CBF CBE CAZ 120.559 1.50 +WVP CBF CBE H6 119.724 1.50 +WVP CAZ CBE H6 119.717 1.50 +WVP CBG CBF CBE 120.230 1.50 +WVP CBG CBF H7 119.940 1.50 +WVP CBE CBF H7 119.830 1.50 +WVP CBF CBG CBH 119.922 1.50 +WVP CBF CBG H8 120.039 1.50 +WVP CBH CBG H8 120.039 1.50 +WVP CBG CBH CBI 120.230 1.50 +WVP CBG CBH H9 119.940 1.50 +WVP CBI CBH H9 119.830 1.50 +WVP CBH CBI CAZ 120.559 1.50 +WVP CBH CBI H10 119.724 1.50 +WVP CAZ CBI H10 119.717 1.50 +WVP CAC CAR CAQ 128.983 3.00 +WVP CAC CAR NAS 122.611 3.00 +WVP CAQ CAR NAS 108.406 1.50 +WVP CAR NAS CAO 106.135 1.50 +WVP CAR CAQ CAP 108.413 3.00 +WVP CAR CAQ H11 125.330 3.00 +WVP CAP CAQ H11 126.258 1.50 +WVP CAQ CAP CAO 107.995 3.00 +WVP CAQ CAP H12 125.406 1.50 +WVP CAO CAP H12 126.598 1.50 +WVP CAP CAO NAS 109.051 2.03 +WVP CAP CAO CAB 128.749 3.00 +WVP NAS CAO CAB 122.201 3.00 +WVP CAO CAB CBA 117.915 3.00 +WVP CAO CAB CAM 124.170 3.00 +WVP CBA CAB CAM 117.915 3.00 +WVP CAB CBA CBC 180.000 3.00 +WVP CBA CBC H13 180.000 3.00 +WVP CAB CAM NAN 122.201 3.00 +WVP CAB CAM CAL 128.749 3.00 +WVP NAN CAM CAL 109.051 2.03 +WVP CAM NAN CAJ 106.135 1.50 +WVP CAM CAL CAK 107.995 3.00 +WVP CAM CAL H14 126.598 1.50 +WVP CAK CAL H14 125.406 1.50 +WVP CAJ CAK CAL 108.413 3.00 +WVP CAJ CAK H15 125.330 3.00 +WVP CAL CAK H15 126.258 1.50 +WVP NAN CAJ CAA 122.611 3.00 +WVP NAN CAJ CAK 108.406 1.50 +WVP CAA CAJ CAK 128.983 3.00 +WVP CAH CAA CAJ 126.493 3.00 +WVP CAH CAA CAY 116.754 3.00 +WVP CAJ CAA CAY 116.754 3.00 +WVP CAA CAY CBN 120.750 1.50 +WVP CAA CAY CBJ 120.750 1.50 +WVP CBN CAY CBJ 118.500 1.50 +WVP CAY CBJ CBK 120.559 1.50 +WVP CAY CBJ H16 119.717 1.50 +WVP CBK CBJ H16 119.724 1.50 +WVP CBJ CBK CBL 120.230 1.50 +WVP CBJ CBK H17 119.830 1.50 +WVP CBL CBK H17 119.940 1.50 +WVP CBM CBL CBK 119.922 1.50 +WVP CBM CBL H18 120.039 1.50 +WVP CBK CBL H18 120.039 1.50 +WVP CBN CBM CBL 120.230 1.50 +WVP CBN CBM H19 119.830 1.50 +WVP CBL CBM H19 119.940 1.50 +WVP CAY CBN CBM 120.559 1.50 +WVP CAY CBN H20 119.717 1.50 +WVP CBM CBN H20 119.724 1.50 +WVP NAN FE NAI 89.77 6.92 +WVP NAN FE NAS 89.77 6.92 +WVP NAN FE NAX 172.48 12.51 +WVP NAI FE NAS 172.48 12.51 +WVP NAI FE NAX 89.77 6.92 +WVP NAS FE NAX 89.77 6.92 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +WVP const_0 CAE CAF CAG CAH 0.000 0.0 1 +WVP const_1 CAD CAE CAF CAG 180.000 0.0 1 +WVP const_2 CAT CAU CAV CAW 0.000 0.0 1 +WVP const_3 CAC CAT CAU CAV 180.000 0.0 1 +WVP sp2_sp2_1 CAZ CAC CAT CAU 180.000 5.0 2 +WVP sp2_sp2_2 CAT CAC CAZ CBE 180.000 5.0 2 +WVP sp2_sp2_3 CAZ CAC CAR CAQ 180.000 5.0 2 +WVP const_4 CAC CAZ CBE CBF 180.000 0.0 1 +WVP const_5 CAC CAZ CBI CBH 180.000 0.0 1 +WVP const_6 CAZ CBE CBF CBG 0.000 0.0 1 +WVP const_7 CBE CBF CBG CBH 0.000 0.0 1 +WVP const_8 CBF CBG CBH CBI 0.000 0.0 1 +WVP const_9 CBG CBH CBI CAZ 0.000 0.0 1 +WVP const_10 CAF CAG CAH CAA 180.000 0.0 1 +WVP const_11 CAC CAR NAS CAO 180.000 0.0 1 +WVP const_12 CAP CAQ CAR CAC 180.000 0.0 1 +WVP const_13 CAB CAO NAS CAR 180.000 0.0 1 +WVP const_14 CAO CAP CAQ CAR 0.000 0.0 1 +WVP const_15 CAB CAO CAP CAQ 180.000 0.0 1 +WVP sp2_sp2_4 CBA CAB CAO CAP 0.000 5.0 2 +WVP sp2_sp2_5 CBA CAB CAM NAN 180.000 5.0 2 +WVP const_16 CAB CAM NAN CAJ 180.000 0.0 1 +WVP const_17 CAK CAL CAM CAB 180.000 0.0 1 +WVP const_18 CAA CAJ NAN CAM 180.000 0.0 1 +WVP const_19 CAA CAH NAI CAE 180.000 0.0 1 +WVP sp2_sp2_6 CAJ CAA CAH NAI 0.000 5.0 2 +WVP const_20 CAJ CAK CAL CAM 0.000 0.0 1 +WVP const_21 CAA CAJ CAK CAL 180.000 0.0 1 +WVP sp2_sp2_7 CAH CAA CAJ NAN 0.000 5.0 2 +WVP sp2_sp2_8 CAH CAA CAY CBN 180.000 5.0 2 +WVP const_22 CAA CAY CBJ CBK 180.000 0.0 1 +WVP const_23 CAA CAY CBN CBM 180.000 0.0 1 +WVP const_24 CAY CBJ CBK CBL 0.000 0.0 1 +WVP const_25 CBJ CBK CBL CBM 0.000 0.0 1 +WVP const_26 CBK CBL CBM CBN 0.000 0.0 1 +WVP const_27 CBL CBM CBN CAY 0.000 0.0 1 +WVP const_28 CAD CAE NAI CAH 180.000 0.0 1 +WVP sp2_sp2_9 CBB CAD CAE NAI 180.000 5.0 2 +WVP sp2_sp2_10 CBB CAD CAW CAV 0.000 5.0 2 +WVP const_29 CAU CAV CAW CAD 180.000 0.0 1 +WVP const_30 CAD CAW NAX CAT 180.000 0.0 1 +WVP const_31 CAC CAT NAX CAW 180.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +WVP plan-11 FE 0.060 +WVP plan-11 NAX 0.060 +WVP plan-11 CAT 0.060 +WVP plan-11 CAW 0.060 +WVP plan-12 FE 0.060 +WVP plan-12 NAS 0.060 +WVP plan-12 CAR 0.060 +WVP plan-12 CAO 0.060 +WVP plan-13 FE 0.060 +WVP plan-13 NAI 0.060 +WVP plan-13 CAE 0.060 +WVP plan-13 CAH 0.060 +WVP plan-14 FE 0.060 +WVP plan-14 NAN 0.060 +WVP plan-14 CAM 0.060 +WVP plan-14 CAJ 0.060 +WVP plan-1 CAA 0.020 +WVP plan-1 CAD 0.020 +WVP plan-1 CAE 0.020 +WVP plan-1 CAF 0.020 +WVP plan-1 CAG 0.020 +WVP plan-1 CAH 0.020 +WVP plan-1 H1 0.020 +WVP plan-1 H2 0.020 +WVP plan-1 NAI 0.020 +WVP plan-2 CAC 0.020 +WVP plan-2 CAD 0.020 +WVP plan-2 CAT 0.020 +WVP plan-2 CAU 0.020 +WVP plan-2 CAV 0.020 +WVP plan-2 CAW 0.020 +WVP plan-2 H4 0.020 +WVP plan-2 H5 0.020 +WVP plan-2 NAX 0.020 +WVP plan-3 CAC 0.020 +WVP plan-3 CAZ 0.020 +WVP plan-3 CBE 0.020 +WVP plan-3 CBF 0.020 +WVP plan-3 CBG 0.020 +WVP plan-3 CBH 0.020 +WVP plan-3 CBI 0.020 +WVP plan-3 H10 0.020 +WVP plan-3 H6 0.020 +WVP plan-3 H7 0.020 +WVP plan-3 H8 0.020 +WVP plan-3 H9 0.020 +WVP plan-4 CAB 0.020 +WVP plan-4 CAC 0.020 +WVP plan-4 CAO 0.020 +WVP plan-4 CAP 0.020 +WVP plan-4 CAQ 0.020 +WVP plan-4 CAR 0.020 +WVP plan-4 H11 0.020 +WVP plan-4 H12 0.020 +WVP plan-4 NAS 0.020 +WVP plan-5 CAA 0.020 +WVP plan-5 CAB 0.020 +WVP plan-5 CAJ 0.020 +WVP plan-5 CAK 0.020 +WVP plan-5 CAL 0.020 +WVP plan-5 CAM 0.020 +WVP plan-5 H14 0.020 +WVP plan-5 H15 0.020 +WVP plan-5 NAN 0.020 +WVP plan-6 CAA 0.020 +WVP plan-6 CAY 0.020 +WVP plan-6 CBJ 0.020 +WVP plan-6 CBK 0.020 +WVP plan-6 CBL 0.020 +WVP plan-6 CBM 0.020 +WVP plan-6 CBN 0.020 +WVP plan-6 H16 0.020 +WVP plan-6 H17 0.020 +WVP plan-6 H18 0.020 +WVP plan-6 H19 0.020 +WVP plan-6 H20 0.020 +WVP plan-7 CAD 0.020 +WVP plan-7 CAE 0.020 +WVP plan-7 CAW 0.020 +WVP plan-7 CBB 0.020 +WVP plan-8 CAC 0.020 +WVP plan-8 CAR 0.020 +WVP plan-8 CAT 0.020 +WVP plan-8 CAZ 0.020 +WVP plan-9 CAB 0.020 +WVP plan-9 CAM 0.020 +WVP plan-9 CAO 0.020 +WVP plan-9 CBA 0.020 +WVP plan-10 CAA 0.020 +WVP plan-10 CAH 0.020 +WVP plan-10 CAJ 0.020 +WVP plan-10 CAY 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +WVP ring-1 CAF YES +WVP ring-1 CAG YES +WVP ring-1 CAH YES +WVP ring-1 NAI YES +WVP ring-1 CAE YES +WVP ring-2 CAW YES +WVP ring-2 NAX YES +WVP ring-2 CAV YES +WVP ring-2 CAU YES +WVP ring-2 CAT YES +WVP ring-3 CAZ YES +WVP ring-3 CBE YES +WVP ring-3 CBF YES +WVP ring-3 CBG YES +WVP ring-3 CBH YES +WVP ring-3 CBI YES +WVP ring-4 CAR YES +WVP ring-4 NAS YES +WVP ring-4 CAQ YES +WVP ring-4 CAP YES +WVP ring-4 CAO YES +WVP ring-5 CAM YES +WVP ring-5 NAN YES +WVP ring-5 CAL YES +WVP ring-5 CAK YES +WVP ring-5 CAJ YES +WVP ring-6 CAY YES +WVP ring-6 CBJ YES +WVP ring-6 CBK YES +WVP ring-6 CBL YES +WVP ring-6 CBM YES +WVP ring-6 CBN YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WVP acedrg 311 'dictionary generator' +WVP 'acedrg_database' 12 'data source' +WVP rdkit 2019.09.1 'Chemoinformatics tool' +WVP servalcat 0.4.93 'optimization tool' +WVP metalCoord 0.1.63 'metal coordination analysis' diff --git a/w/WXP.cif b/w/WXP.cif new file mode 100644 index 000000000..11173e629 --- /dev/null +++ b/w/WXP.cif @@ -0,0 +1,613 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +WXP WXP "5,10,15-Triphenylporphyrin cpntaining FE" NON-POLYMER 66 42 . + +data_comp_WXP +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +WXP FE FE FE FE 2.00 25.275 3.218 8.870 +WXP CBL CBL C CR16 0 29.689 3.095 5.192 +WXP CBM CBM C CR16 0 30.881 3.080 4.485 +WXP CBN CBN C CR16 0 32.080 2.993 5.151 +WXP CBO CBO C CR16 0 32.094 2.940 6.523 +WXP CBP CBP C CR16 0 30.905 2.956 7.234 +WXP CBK CBK C CR6 0 29.682 3.115 6.586 +WXP CAC CAC C C 0 28.387 3.081 7.366 +WXP CAT CAT C CR5 0 28.170 4.164 8.296 +WXP CAU CAU C CR15 0 29.053 5.190 8.629 +WXP CAV CAV C CR15 0 28.467 5.990 9.517 +WXP CAW CAW C CR5 0 27.173 5.542 9.738 +WXP NAX NAX N NRD5 -1 26.993 4.387 8.991 +WXP CAR CAR C CR5 0 27.456 2.022 7.058 +WXP NAS NAS N NRD5 1 26.136 1.958 7.465 +WXP CAQ CAQ C CR15 0 27.725 0.870 6.323 +WXP CAP CAP C CR15 0 26.619 0.131 6.260 +WXP CAO CAO C CR5 0 25.609 0.780 6.957 +WXP CAB CAB C C 0 24.258 0.309 7.131 +WXP CAZ CAZ C CR6 0 23.749 -0.784 6.218 +WXP CBA CBA C CR16 0 23.299 -1.995 6.740 +WXP CBB CBB C CR16 0 22.872 -3.016 5.908 +WXP CBC CBC C CR16 0 22.964 -2.882 4.544 +WXP CBD CBD C CR16 0 23.467 -1.722 4.007 +WXP CBE CBE C CR16 0 23.896 -0.698 4.834 +WXP CAM CAM C CR5 0 23.321 0.849 8.075 +WXP NAN NAN N NRD5 -1 23.622 1.895 8.915 +WXP CAL CAL C CR15 0 21.987 0.497 8.308 +WXP CAK CAK C CR15 0 21.511 1.281 9.281 +WXP CAJ CAJ C CR5 0 22.510 2.115 9.667 +WXP CAA CAA C C1 0 22.357 3.117 10.668 +WXP CAH CAH C CR5 0 23.249 4.181 10.988 +WXP NAI NAI N NRD5 1 24.457 4.420 10.407 +WXP CAG CAG C CR15 0 22.977 5.134 11.914 +WXP CAF CAF C CR15 0 24.011 5.982 11.942 +WXP CAE CAE C CR5 0 24.958 5.552 11.006 +WXP CAD CAD C C 0 26.224 6.126 10.651 +WXP CAY CAY C CR6 0 26.446 7.551 11.102 +WXP CBF CBF C CR16 0 26.600 7.852 12.454 +WXP CBG CBG C CR16 0 26.848 9.149 12.873 +WXP CBH CBH C CR16 0 27.032 10.151 11.951 +WXP CBI CBI C CR16 0 26.952 9.865 10.610 +WXP CBJ CBJ C CR16 0 26.705 8.570 10.186 +WXP H1 H1 H H 0 28.875 3.172 4.724 +WXP H2 H2 H H 0 30.867 3.116 3.543 +WXP H3 H3 H H 0 32.890 2.970 4.667 +WXP H4 H4 H H 0 32.915 2.881 6.983 +WXP H5 H5 H H 0 30.930 2.937 8.176 +WXP H6 H6 H H 0 29.931 5.293 8.306 +WXP H7 H7 H H 0 28.859 6.754 9.904 +WXP H8 H8 H H 0 28.553 0.642 5.938 +WXP H9 H9 H H 0 26.544 -0.701 5.827 +WXP H10 H10 H H 0 23.215 -2.093 7.673 +WXP H11 H11 H H 0 22.527 -3.811 6.281 +WXP H12 H12 H H 0 22.684 -3.584 3.979 +WXP H13 H13 H H 0 23.532 -1.627 3.071 +WXP H14 H14 H H 0 24.223 0.099 4.453 +WXP H15 H15 H H 0 21.505 -0.182 7.869 +WXP H16 H16 H H 0 20.637 1.246 9.634 +WXP H17 H17 H H 0 21.564 3.069 11.185 +WXP H18 H18 H H 0 22.205 5.195 12.451 +WXP H19 H19 H H 0 24.083 6.734 12.502 +WXP H20 H20 H H 0 26.459 7.178 13.096 +WXP H21 H21 H H 0 26.902 9.341 13.794 +WXP H22 H22 H H 0 27.213 11.031 12.238 +WXP H23 H23 H H 0 27.078 10.550 9.975 +WXP H24 H24 H H 0 26.636 8.390 9.264 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +WXP CBL C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +WXP CBM C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +WXP CBN C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +WXP CBO C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +WXP CBP C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +WXP CBK C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +WXP CAC C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +WXP CAT C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +WXP CAU C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WXP CAV C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WXP CAW C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +WXP NAX N[5a](C[5a]C[5a]C)2{2|H<1>} +WXP CAR C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +WXP NAS N[5a](C[5a]C[5a]C)2{2|H<1>} +WXP CAQ C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WXP CAP C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WXP CAO C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +WXP CAB C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +WXP CAZ C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +WXP CBA C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +WXP CBB C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +WXP CBC C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +WXP CBD C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +WXP CBE C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +WXP CAM C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +WXP NAN N[5a](C[5a]C[5a]C)2{2|H<1>} +WXP CAL C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WXP CAK C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WXP CAJ C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +WXP CAA C(C[5a]C[5a]N[5a])2(H) +WXP CAH C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +WXP NAI N[5a](C[5a]C[5a]C)2{2|H<1>} +WXP CAG C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WXP CAF C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WXP CAE C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +WXP CAD C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +WXP CAY C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +WXP CBF C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +WXP CBG C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +WXP CBH C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +WXP CBI C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +WXP CBJ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +WXP H1 H(C[6a]C[6a]2) +WXP H2 H(C[6a]C[6a]2) +WXP H3 H(C[6a]C[6a]2) +WXP H4 H(C[6a]C[6a]2) +WXP H5 H(C[6a]C[6a]2) +WXP H6 H(C[5a]C[5a]2) +WXP H7 H(C[5a]C[5a]2) +WXP H8 H(C[5a]C[5a]2) +WXP H9 H(C[5a]C[5a]2) +WXP H10 H(C[6a]C[6a]2) +WXP H11 H(C[6a]C[6a]2) +WXP H12 H(C[6a]C[6a]2) +WXP H13 H(C[6a]C[6a]2) +WXP H14 H(C[6a]C[6a]2) +WXP H15 H(C[5a]C[5a]2) +WXP H16 H(C[5a]C[5a]2) +WXP H17 H(CC[5a]2) +WXP H18 H(C[5a]C[5a]2) +WXP H19 H(C[5a]C[5a]2) +WXP H20 H(C[6a]C[6a]2) +WXP H21 H(C[6a]C[6a]2) +WXP H22 H(C[6a]C[6a]2) +WXP H23 H(C[6a]C[6a]2) +WXP H24 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +WXP NAS FE SINGLE n 2.04 0.09 2.04 0.09 +WXP NAN FE SINGLE n 2.04 0.09 2.04 0.09 +WXP FE NAX SINGLE n 2.04 0.09 2.04 0.09 +WXP FE NAI SINGLE n 2.04 0.09 2.04 0.09 +WXP CBC CBD DOUBLE y 1.376 0.0151 1.376 0.0151 +WXP CBD CBE SINGLE y 1.385 0.0100 1.385 0.0100 +WXP CBM CBN SINGLE y 1.376 0.0130 1.376 0.0130 +WXP CBL CBM DOUBLE y 1.385 0.0100 1.385 0.0100 +WXP CBB CBC SINGLE y 1.376 0.0130 1.376 0.0130 +WXP CAZ CBE DOUBLE y 1.388 0.0127 1.388 0.0127 +WXP CBN CBO DOUBLE y 1.376 0.0151 1.376 0.0151 +WXP CBL CBK SINGLE y 1.388 0.0127 1.388 0.0127 +WXP CAQ CAP DOUBLE y 1.351 0.0167 1.351 0.0167 +WXP CAP CAO SINGLE y 1.383 0.0200 1.383 0.0200 +WXP CAR CAQ SINGLE y 1.383 0.0200 1.383 0.0200 +WXP CBA CBB DOUBLE y 1.385 0.0100 1.385 0.0100 +WXP CAZ CBA SINGLE y 1.388 0.0127 1.388 0.0127 +WXP CAB CAZ SINGLE n 1.497 0.0112 1.497 0.0112 +WXP CBO CBP SINGLE y 1.385 0.0100 1.385 0.0100 +WXP CBP CBK DOUBLE y 1.388 0.0127 1.388 0.0127 +WXP CBK CAC SINGLE n 1.497 0.0112 1.497 0.0112 +WXP CAO CAB SINGLE n 1.402 0.0200 1.402 0.0200 +WXP NAS CAO DOUBLE y 1.359 0.0200 1.359 0.0200 +WXP CAC CAR DOUBLE n 1.402 0.0200 1.402 0.0200 +WXP CAR NAS SINGLE y 1.359 0.0200 1.359 0.0200 +WXP CAB CAM DOUBLE n 1.402 0.0200 1.402 0.0200 +WXP CAC CAT SINGLE n 1.402 0.0200 1.402 0.0200 +WXP CAM CAL SINGLE y 1.383 0.0200 1.383 0.0200 +WXP CAM NAN SINGLE y 1.359 0.0200 1.359 0.0200 +WXP CAT CAU DOUBLE y 1.383 0.0200 1.383 0.0200 +WXP CAT NAX SINGLE y 1.359 0.0200 1.359 0.0200 +WXP CAL CAK DOUBLE y 1.351 0.0167 1.351 0.0167 +WXP NAN CAJ SINGLE y 1.353 0.0200 1.353 0.0200 +WXP CAU CAV SINGLE y 1.351 0.0167 1.351 0.0167 +WXP CAW NAX SINGLE y 1.359 0.0200 1.359 0.0200 +WXP CAK CAJ SINGLE y 1.370 0.0200 1.370 0.0200 +WXP CAJ CAA DOUBLE n 1.434 0.0200 1.434 0.0200 +WXP CAV CAW DOUBLE y 1.383 0.0200 1.383 0.0200 +WXP CAW CAD SINGLE n 1.402 0.0200 1.402 0.0200 +WXP CAH NAI DOUBLE y 1.353 0.0200 1.353 0.0200 +WXP NAI CAE SINGLE y 1.359 0.0200 1.359 0.0200 +WXP CAA CAH SINGLE n 1.434 0.0200 1.434 0.0200 +WXP CBI CBJ DOUBLE y 1.385 0.0100 1.385 0.0100 +WXP CAY CBJ SINGLE y 1.388 0.0127 1.388 0.0127 +WXP CAE CAD DOUBLE n 1.402 0.0200 1.402 0.0200 +WXP CAD CAY SINGLE n 1.497 0.0112 1.497 0.0112 +WXP CAH CAG SINGLE y 1.370 0.0200 1.370 0.0200 +WXP CAF CAE SINGLE y 1.383 0.0200 1.383 0.0200 +WXP CBH CBI SINGLE y 1.376 0.0151 1.376 0.0151 +WXP CAY CBF DOUBLE y 1.388 0.0127 1.388 0.0127 +WXP CAG CAF DOUBLE y 1.351 0.0167 1.351 0.0167 +WXP CBG CBH DOUBLE y 1.376 0.0130 1.376 0.0130 +WXP CBF CBG SINGLE y 1.385 0.0100 1.385 0.0100 +WXP CBL H1 SINGLE n 1.085 0.0150 0.942 0.0169 +WXP CBM H2 SINGLE n 1.085 0.0150 0.943 0.0175 +WXP CBN H3 SINGLE n 1.085 0.0150 0.944 0.0170 +WXP CBO H4 SINGLE n 1.085 0.0150 0.943 0.0175 +WXP CBP H5 SINGLE n 1.085 0.0150 0.942 0.0169 +WXP CAU H6 SINGLE n 1.085 0.0150 0.943 0.0139 +WXP CAV H7 SINGLE n 1.085 0.0150 0.943 0.0139 +WXP CAQ H8 SINGLE n 1.085 0.0150 0.943 0.0139 +WXP CAP H9 SINGLE n 1.085 0.0150 0.943 0.0139 +WXP CBA H10 SINGLE n 1.085 0.0150 0.942 0.0169 +WXP CBB H11 SINGLE n 1.085 0.0150 0.943 0.0175 +WXP CBC H12 SINGLE n 1.085 0.0150 0.944 0.0170 +WXP CBD H13 SINGLE n 1.085 0.0150 0.943 0.0175 +WXP CBE H14 SINGLE n 1.085 0.0150 0.942 0.0169 +WXP CAL H15 SINGLE n 1.085 0.0150 0.943 0.0139 +WXP CAK H16 SINGLE n 1.085 0.0150 0.943 0.0139 +WXP CAA H17 SINGLE n 1.085 0.0150 0.948 0.0107 +WXP CAG H18 SINGLE n 1.085 0.0150 0.943 0.0139 +WXP CAF H19 SINGLE n 1.085 0.0150 0.943 0.0139 +WXP CBF H20 SINGLE n 1.085 0.0150 0.942 0.0169 +WXP CBG H21 SINGLE n 1.085 0.0150 0.943 0.0175 +WXP CBH H22 SINGLE n 1.085 0.0150 0.944 0.0170 +WXP CBI H23 SINGLE n 1.085 0.0150 0.943 0.0175 +WXP CBJ H24 SINGLE n 1.085 0.0150 0.942 0.0169 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +WXP FE NAS CAO 126.8720 5.0 +WXP FE NAS CAR 126.8720 5.0 +WXP FE NAN CAM 126.9325 5.0 +WXP FE NAN CAJ 126.9325 5.0 +WXP FE NAX CAT 126.8720 5.0 +WXP FE NAX CAW 126.8720 5.0 +WXP FE NAI CAH 126.9325 5.0 +WXP FE NAI CAE 126.9325 5.0 +WXP CBM CBL CBK 120.559 1.50 +WXP CBM CBL H1 119.724 1.50 +WXP CBK CBL H1 119.717 1.50 +WXP CBN CBM CBL 120.230 1.50 +WXP CBN CBM H2 119.940 1.50 +WXP CBL CBM H2 119.830 1.50 +WXP CBM CBN CBO 119.922 1.50 +WXP CBM CBN H3 120.039 1.50 +WXP CBO CBN H3 120.039 1.50 +WXP CBN CBO CBP 120.230 1.50 +WXP CBN CBO H4 119.940 1.50 +WXP CBP CBO H4 119.830 1.50 +WXP CBO CBP CBK 120.559 1.50 +WXP CBO CBP H5 119.724 1.50 +WXP CBK CBP H5 119.717 1.50 +WXP CBL CBK CBP 118.500 1.50 +WXP CBL CBK CAC 120.750 1.50 +WXP CBP CBK CAC 120.750 1.50 +WXP CBK CAC CAR 116.754 3.00 +WXP CBK CAC CAT 116.754 3.00 +WXP CAR CAC CAT 126.493 3.00 +WXP CAC CAT CAU 128.970 3.00 +WXP CAC CAT NAX 122.598 3.00 +WXP CAU CAT NAX 108.433 1.50 +WXP CAT CAU CAV 108.440 3.00 +WXP CAT CAU H6 125.316 3.00 +WXP CAV CAU H6 126.244 1.50 +WXP CAU CAV CAW 108.440 3.00 +WXP CAU CAV H7 126.244 1.50 +WXP CAW CAV H7 125.316 3.00 +WXP NAX CAW CAV 108.433 1.50 +WXP NAX CAW CAD 122.598 3.00 +WXP CAV CAW CAD 128.970 3.00 +WXP CAT NAX CAW 106.256 1.50 +WXP CAQ CAR CAC 128.970 3.00 +WXP CAQ CAR NAS 108.433 1.50 +WXP CAC CAR NAS 122.598 3.00 +WXP CAO NAS CAR 106.256 1.50 +WXP CAP CAQ CAR 108.440 3.00 +WXP CAP CAQ H8 126.244 1.50 +WXP CAR CAQ H8 125.316 3.00 +WXP CAQ CAP CAO 108.440 3.00 +WXP CAQ CAP H9 126.244 1.50 +WXP CAO CAP H9 125.316 3.00 +WXP CAP CAO CAB 128.970 3.00 +WXP CAP CAO NAS 108.433 1.50 +WXP CAB CAO NAS 122.598 3.00 +WXP CAZ CAB CAO 116.754 3.00 +WXP CAZ CAB CAM 116.754 3.00 +WXP CAO CAB CAM 126.493 3.00 +WXP CBE CAZ CBA 118.500 1.50 +WXP CBE CAZ CAB 120.750 1.50 +WXP CBA CAZ CAB 120.750 1.50 +WXP CBB CBA CAZ 120.559 1.50 +WXP CBB CBA H10 119.724 1.50 +WXP CAZ CBA H10 119.717 1.50 +WXP CBC CBB CBA 120.230 1.50 +WXP CBC CBB H11 119.940 1.50 +WXP CBA CBB H11 119.830 1.50 +WXP CBD CBC CBB 119.922 1.50 +WXP CBD CBC H12 120.039 1.50 +WXP CBB CBC H12 120.039 1.50 +WXP CBC CBD CBE 120.230 1.50 +WXP CBC CBD H13 119.940 1.50 +WXP CBE CBD H13 119.830 1.50 +WXP CBD CBE CAZ 120.559 1.50 +WXP CBD CBE H14 119.724 1.50 +WXP CAZ CBE H14 119.717 1.50 +WXP CAB CAM CAL 128.983 3.00 +WXP CAB CAM NAN 122.611 3.00 +WXP CAL CAM NAN 108.406 1.50 +WXP CAM NAN CAJ 106.135 1.50 +WXP CAM CAL CAK 108.413 3.00 +WXP CAM CAL H15 125.330 3.00 +WXP CAK CAL H15 126.258 1.50 +WXP CAL CAK CAJ 107.995 3.00 +WXP CAL CAK H16 125.406 1.50 +WXP CAJ CAK H16 126.598 1.50 +WXP NAN CAJ CAK 109.051 2.03 +WXP NAN CAJ CAA 122.380 3.00 +WXP CAK CAJ CAA 128.569 3.00 +WXP CAJ CAA CAH 124.237 3.00 +WXP CAJ CAA H17 117.882 3.00 +WXP CAH CAA H17 117.882 3.00 +WXP NAI CAH CAA 122.380 3.00 +WXP NAI CAH CAG 109.051 2.03 +WXP CAA CAH CAG 128.569 3.00 +WXP CAH NAI CAE 106.135 1.50 +WXP CAH CAG CAF 107.995 3.00 +WXP CAH CAG H18 126.598 1.50 +WXP CAF CAG H18 125.406 1.50 +WXP CAE CAF CAG 108.413 3.00 +WXP CAE CAF H19 125.330 3.00 +WXP CAG CAF H19 126.258 1.50 +WXP NAI CAE CAD 122.611 3.00 +WXP NAI CAE CAF 108.406 1.50 +WXP CAD CAE CAF 128.983 3.00 +WXP CAW CAD CAE 126.493 3.00 +WXP CAW CAD CAY 116.754 3.00 +WXP CAE CAD CAY 116.754 3.00 +WXP CBJ CAY CAD 120.750 1.50 +WXP CBJ CAY CBF 118.500 1.50 +WXP CAD CAY CBF 120.750 1.50 +WXP CAY CBF CBG 120.559 1.50 +WXP CAY CBF H20 119.717 1.50 +WXP CBG CBF H20 119.724 1.50 +WXP CBH CBG CBF 120.230 1.50 +WXP CBH CBG H21 119.940 1.50 +WXP CBF CBG H21 119.830 1.50 +WXP CBI CBH CBG 119.922 1.50 +WXP CBI CBH H22 120.039 1.50 +WXP CBG CBH H22 120.039 1.50 +WXP CBJ CBI CBH 120.230 1.50 +WXP CBJ CBI H23 119.830 1.50 +WXP CBH CBI H23 119.940 1.50 +WXP CBI CBJ CAY 120.559 1.50 +WXP CBI CBJ H24 119.724 1.50 +WXP CAY CBJ H24 119.717 1.50 +WXP NAS FE NAN 89.77 6.92 +WXP NAS FE NAI 172.48 12.51 +WXP NAS FE NAX 89.77 6.92 +WXP NAN FE NAI 89.77 6.92 +WXP NAN FE NAX 172.48 12.51 +WXP NAI FE NAX 89.77 6.92 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +WXP const_0 CBK CBL CBM CBN 0.000 0.0 1 +WXP const_1 CAC CBK CBL CBM 180.000 0.0 1 +WXP const_2 CAD CAW NAX CAT 180.000 0.0 1 +WXP sp2_sp2_1 CAE CAD CAW NAX 0.000 5.0 2 +WXP const_3 CAC CAR NAS CAO 180.000 0.0 1 +WXP const_4 CAP CAQ CAR CAC 180.000 0.0 1 +WXP const_5 CAB CAO NAS CAR 180.000 0.0 1 +WXP const_6 CAO CAP CAQ CAR 0.000 0.0 1 +WXP const_7 CAB CAO CAP CAQ 180.000 0.0 1 +WXP sp2_sp2_2 CAZ CAB CAO CAP 180.000 5.0 2 +WXP sp2_sp2_3 CAO CAB CAZ CBE 180.000 5.0 2 +WXP sp2_sp2_4 CAZ CAB CAM CAL 180.000 5.0 2 +WXP const_8 CAB CAZ CBA CBB 180.000 0.0 1 +WXP const_9 CAB CAZ CBE CBD 180.000 0.0 1 +WXP const_10 CAZ CBA CBB CBC 0.000 0.0 1 +WXP const_11 CBL CBM CBN CBO 0.000 0.0 1 +WXP const_12 CBA CBB CBC CBD 0.000 0.0 1 +WXP const_13 CBB CBC CBD CBE 0.000 0.0 1 +WXP const_14 CBC CBD CBE CAZ 0.000 0.0 1 +WXP const_15 CAB CAM NAN CAJ 180.000 0.0 1 +WXP const_16 CAK CAL CAM CAB 180.000 0.0 1 +WXP const_17 CAA CAJ NAN CAM 180.000 0.0 1 +WXP const_18 CAJ CAK CAL CAM 0.000 0.0 1 +WXP const_19 CAA CAJ CAK CAL 180.000 0.0 1 +WXP sp2_sp2_5 CAH CAA CAJ NAN 0.000 5.0 2 +WXP sp2_sp2_6 CAJ CAA CAH NAI 0.000 5.0 2 +WXP const_20 CBM CBN CBO CBP 0.000 0.0 1 +WXP const_21 CAA CAH NAI CAE 180.000 0.0 1 +WXP const_22 CAF CAG CAH CAA 180.000 0.0 1 +WXP const_23 CAD CAE NAI CAH 180.000 0.0 1 +WXP const_24 CAE CAF CAG CAH 0.000 0.0 1 +WXP const_25 CAD CAE CAF CAG 180.000 0.0 1 +WXP sp2_sp2_7 CAW CAD CAE NAI 0.000 5.0 2 +WXP sp2_sp2_8 CAW CAD CAY CBJ 180.000 5.0 2 +WXP const_26 CAD CAY CBF CBG 180.000 0.0 1 +WXP const_27 CAD CAY CBJ CBI 180.000 0.0 1 +WXP const_28 CAY CBF CBG CBH 0.000 0.0 1 +WXP const_29 CBF CBG CBH CBI 0.000 0.0 1 +WXP const_30 CBG CBH CBI CBJ 0.000 0.0 1 +WXP const_31 CBN CBO CBP CBK 0.000 0.0 1 +WXP const_32 CBH CBI CBJ CAY 0.000 0.0 1 +WXP const_33 CAC CBK CBP CBO 180.000 0.0 1 +WXP sp2_sp2_9 CAR CAC CBK CBL 180.000 5.0 2 +WXP sp2_sp2_10 CBK CAC CAR CAQ 180.000 5.0 2 +WXP sp2_sp2_11 CBK CAC CAT CAU 180.000 5.0 2 +WXP const_34 CAC CAT NAX CAW 180.000 0.0 1 +WXP const_35 CAC CAT CAU CAV 180.000 0.0 1 +WXP const_36 CAT CAU CAV CAW 0.000 0.0 1 +WXP const_37 CAU CAV CAW CAD 180.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +WXP plan-12 FE 0.060 +WXP plan-12 NAS 0.060 +WXP plan-12 CAO 0.060 +WXP plan-12 CAR 0.060 +WXP plan-13 FE 0.060 +WXP plan-13 NAN 0.060 +WXP plan-13 CAM 0.060 +WXP plan-13 CAJ 0.060 +WXP plan-14 FE 0.060 +WXP plan-14 NAX 0.060 +WXP plan-14 CAT 0.060 +WXP plan-14 CAW 0.060 +WXP plan-15 FE 0.060 +WXP plan-15 NAI 0.060 +WXP plan-15 CAH 0.060 +WXP plan-15 CAE 0.060 +WXP plan-1 CAC 0.020 +WXP plan-1 CBK 0.020 +WXP plan-1 CBL 0.020 +WXP plan-1 CBM 0.020 +WXP plan-1 CBN 0.020 +WXP plan-1 CBO 0.020 +WXP plan-1 CBP 0.020 +WXP plan-1 H1 0.020 +WXP plan-1 H2 0.020 +WXP plan-1 H3 0.020 +WXP plan-1 H4 0.020 +WXP plan-1 H5 0.020 +WXP plan-2 CAC 0.020 +WXP plan-2 CAD 0.020 +WXP plan-2 CAT 0.020 +WXP plan-2 CAU 0.020 +WXP plan-2 CAV 0.020 +WXP plan-2 CAW 0.020 +WXP plan-2 H6 0.020 +WXP plan-2 H7 0.020 +WXP plan-2 NAX 0.020 +WXP plan-3 CAB 0.020 +WXP plan-3 CAC 0.020 +WXP plan-3 CAO 0.020 +WXP plan-3 CAP 0.020 +WXP plan-3 CAQ 0.020 +WXP plan-3 CAR 0.020 +WXP plan-3 H8 0.020 +WXP plan-3 H9 0.020 +WXP plan-3 NAS 0.020 +WXP plan-4 CAB 0.020 +WXP plan-4 CAZ 0.020 +WXP plan-4 CBA 0.020 +WXP plan-4 CBB 0.020 +WXP plan-4 CBC 0.020 +WXP plan-4 CBD 0.020 +WXP plan-4 CBE 0.020 +WXP plan-4 H10 0.020 +WXP plan-4 H11 0.020 +WXP plan-4 H12 0.020 +WXP plan-4 H13 0.020 +WXP plan-4 H14 0.020 +WXP plan-5 CAA 0.020 +WXP plan-5 CAB 0.020 +WXP plan-5 CAJ 0.020 +WXP plan-5 CAK 0.020 +WXP plan-5 CAL 0.020 +WXP plan-5 CAM 0.020 +WXP plan-5 H15 0.020 +WXP plan-5 H16 0.020 +WXP plan-5 NAN 0.020 +WXP plan-6 CAA 0.020 +WXP plan-6 CAD 0.020 +WXP plan-6 CAE 0.020 +WXP plan-6 CAF 0.020 +WXP plan-6 CAG 0.020 +WXP plan-6 CAH 0.020 +WXP plan-6 H18 0.020 +WXP plan-6 H19 0.020 +WXP plan-6 NAI 0.020 +WXP plan-7 CAD 0.020 +WXP plan-7 CAY 0.020 +WXP plan-7 CBF 0.020 +WXP plan-7 CBG 0.020 +WXP plan-7 CBH 0.020 +WXP plan-7 CBI 0.020 +WXP plan-7 CBJ 0.020 +WXP plan-7 H20 0.020 +WXP plan-7 H21 0.020 +WXP plan-7 H22 0.020 +WXP plan-7 H23 0.020 +WXP plan-7 H24 0.020 +WXP plan-8 CAC 0.020 +WXP plan-8 CAR 0.020 +WXP plan-8 CAT 0.020 +WXP plan-8 CBK 0.020 +WXP plan-9 CAB 0.020 +WXP plan-9 CAM 0.020 +WXP plan-9 CAO 0.020 +WXP plan-9 CAZ 0.020 +WXP plan-10 CAA 0.020 +WXP plan-10 CAH 0.020 +WXP plan-10 CAJ 0.020 +WXP plan-10 H17 0.020 +WXP plan-11 CAD 0.020 +WXP plan-11 CAE 0.020 +WXP plan-11 CAW 0.020 +WXP plan-11 CAY 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +WXP ring-1 CBL YES +WXP ring-1 CBM YES +WXP ring-1 CBN YES +WXP ring-1 CBO YES +WXP ring-1 CBP YES +WXP ring-1 CBK YES +WXP ring-2 CAT YES +WXP ring-2 CAU YES +WXP ring-2 CAV YES +WXP ring-2 CAW YES +WXP ring-2 NAX YES +WXP ring-3 CAR YES +WXP ring-3 NAS YES +WXP ring-3 CAQ YES +WXP ring-3 CAP YES +WXP ring-3 CAO YES +WXP ring-4 CAZ YES +WXP ring-4 CBA YES +WXP ring-4 CBB YES +WXP ring-4 CBC YES +WXP ring-4 CBD YES +WXP ring-4 CBE YES +WXP ring-5 CAM YES +WXP ring-5 NAN YES +WXP ring-5 CAL YES +WXP ring-5 CAK YES +WXP ring-5 CAJ YES +WXP ring-6 CAH YES +WXP ring-6 NAI YES +WXP ring-6 CAG YES +WXP ring-6 CAF YES +WXP ring-6 CAE YES +WXP ring-7 CAY YES +WXP ring-7 CBF YES +WXP ring-7 CBG YES +WXP ring-7 CBH YES +WXP ring-7 CBI YES +WXP ring-7 CBJ YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WXP acedrg 311 'dictionary generator' +WXP 'acedrg_database' 12 'data source' +WXP rdkit 2019.09.1 'Chemoinformatics tool' +WXP servalcat 0.4.93 'optimization tool' +WXP metalCoord 0.1.63 'metal coordination analysis' diff --git a/w/WYP.cif b/w/WYP.cif new file mode 100644 index 000000000..fabcd57e2 --- /dev/null +++ b/w/WYP.cif @@ -0,0 +1,547 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +WYP WYP "5-Ethynyl-10,20-diphenylporphyrin containing FE" NON-POLYMER 58 38 . + +data_comp_WYP +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +WYP FE FE FE FE 2.00 -65.604 -54.902 14.032 +WYP C22 C22 C CSP 0 -63.261 -49.419 13.078 +WYP C21 C21 C CSP 0 -63.720 -50.495 13.258 +WYP C14 C14 C C 0 -64.278 -51.802 13.479 +WYP C8 C8 C CR5 0 -65.714 -51.846 13.784 +WYP C5 C5 C CR15 0 -66.542 -50.761 13.934 +WYP N2 N2 N NRD5 -1 -66.436 -52.989 13.963 +WYP C7 C7 C CR5 0 -67.740 -52.602 14.185 +WYP C6 C6 C CR15 0 -67.770 -51.213 14.209 +WYP C9 C9 C C 0 -68.840 -53.476 14.469 +WYP C23 C23 C CR6 0 -70.227 -52.970 14.148 +WYP C28 C28 C CR16 0 -71.217 -52.929 15.128 +WYP C27 C27 C CR16 0 -72.476 -52.424 14.852 +WYP C26 C26 C CR16 0 -72.748 -51.877 13.622 +WYP C25 C25 C CR16 0 -71.768 -51.846 12.659 +WYP C24 C24 C CR16 0 -70.506 -52.347 12.932 +WYP C4 C4 C CR5 0 -68.702 -54.863 14.807 +WYP N1 N1 N NRD5 1 -67.502 -55.536 14.733 +WYP C1 C1 C CR15 0 -69.661 -55.773 15.258 +WYP C12 C12 C CR5 0 -63.340 -52.931 13.391 +WYP C11 C11 C CR15 0 -61.997 -52.840 13.124 +WYP N3 N3 N NRD5 1 -63.673 -54.243 13.570 +WYP C13 C13 C CR5 0 -62.513 -54.974 13.408 +WYP C10 C10 C CR15 0 -61.488 -54.075 13.126 +WYP C20 C20 C C 0 -62.418 -56.407 13.512 +WYP C29 C29 C CR6 0 -61.193 -57.082 12.939 +WYP C34 C34 C CR16 0 -60.751 -56.800 11.647 +WYP C33 C33 C CR16 0 -59.603 -57.388 11.141 +WYP C32 C32 C CR16 0 -58.831 -58.198 11.938 +WYP C31 C31 C CR16 0 -59.212 -58.437 13.236 +WYP C30 C30 C CR16 0 -60.359 -57.852 13.747 +WYP C17 C17 C CR5 0 -63.461 -57.255 14.024 +WYP C16 C16 C CR15 0 -63.456 -58.634 14.254 +WYP N4 N4 N NRD5 -1 -64.725 -56.795 14.326 +WYP C18 C18 C CR5 0 -65.430 -57.870 14.777 +WYP C15 C15 C CR15 0 -64.661 -58.988 14.716 +WYP C19 C19 C C1 0 -66.795 -57.873 15.198 +WYP C3 C3 C CR5 0 -67.747 -56.811 15.139 +WYP C2 C2 C CR15 0 -69.063 -56.956 15.447 +WYP H1 H1 H H 0 -62.894 -48.559 12.933 +WYP H2 H2 H H 0 -66.301 -49.852 13.872 +WYP H3 H3 H H 0 -68.534 -50.681 14.354 +WYP H4 H4 H H 0 -71.049 -53.314 15.971 +WYP H5 H5 H H 0 -73.146 -52.447 15.515 +WYP H6 H6 H H 0 -73.604 -51.523 13.439 +WYP H7 H7 H H 0 -71.951 -51.471 11.814 +WYP H8 H8 H H 0 -69.850 -52.336 12.255 +WYP H9 H9 H H 0 -70.572 -55.592 15.404 +WYP H10 H10 H H 0 -61.505 -52.052 12.962 +WYP H11 H11 H H 0 -60.583 -54.295 12.980 +WYP H12 H12 H H 0 -61.280 -56.261 11.085 +WYP H13 H13 H H 0 -59.345 -57.222 10.250 +WYP H14 H14 H H 0 -58.043 -58.588 11.595 +WYP H15 H15 H H 0 -58.684 -58.992 13.786 +WYP H16 H16 H H 0 -60.616 -58.037 14.634 +WYP H17 H17 H H 0 -62.727 -59.216 14.128 +WYP H18 H18 H H 0 -64.918 -59.862 14.960 +WYP H19 H19 H H 0 -67.110 -58.688 15.566 +WYP H20 H20 H H 0 -69.488 -57.742 15.748 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +WYP C22 C(CC)(H) +WYP C21 C(CC[5a]2)(CH) +WYP C14 C(C[5a]C[5a]N[5a])2(CC) +WYP C8 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]C){1|C<3>,1|H<1>} +WYP C5 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WYP N2 N[5a](C[5a]C[5a]C)2{2|H<1>} +WYP C7 C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +WYP C6 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WYP C9 C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +WYP C23 C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +WYP C28 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +WYP C27 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +WYP C26 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +WYP C25 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +WYP C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +WYP C4 C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +WYP N1 N[5a](C[5a]C[5a]C)2{2|H<1>} +WYP C1 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WYP C12 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]C){1|C<3>,1|H<1>} +WYP C11 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WYP N3 N[5a](C[5a]C[5a]C)2{2|H<1>} +WYP C13 C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +WYP C10 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WYP C20 C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +WYP C29 C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +WYP C34 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +WYP C33 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +WYP C32 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +WYP C31 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +WYP C30 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +WYP C17 C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +WYP C16 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WYP N4 N[5a](C[5a]C[5a]C)2{2|H<1>} +WYP C18 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +WYP C15 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WYP C19 C(C[5a]C[5a]N[5a])2(H) +WYP C3 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +WYP C2 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WYP H1 H(CC) +WYP H2 H(C[5a]C[5a]2) +WYP H3 H(C[5a]C[5a]2) +WYP H4 H(C[6a]C[6a]2) +WYP H5 H(C[6a]C[6a]2) +WYP H6 H(C[6a]C[6a]2) +WYP H7 H(C[6a]C[6a]2) +WYP H8 H(C[6a]C[6a]2) +WYP H9 H(C[5a]C[5a]2) +WYP H10 H(C[5a]C[5a]2) +WYP H11 H(C[5a]C[5a]2) +WYP H12 H(C[6a]C[6a]2) +WYP H13 H(C[6a]C[6a]2) +WYP H14 H(C[6a]C[6a]2) +WYP H15 H(C[6a]C[6a]2) +WYP H16 H(C[6a]C[6a]2) +WYP H17 H(C[5a]C[5a]2) +WYP H18 H(C[5a]C[5a]2) +WYP H19 H(CC[5a]2) +WYP H20 H(C[5a]C[5a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +WYP N3 FE SINGLE n 2.04 0.09 2.04 0.09 +WYP N2 FE SINGLE n 2.04 0.09 2.04 0.09 +WYP FE N4 SINGLE n 2.04 0.09 2.04 0.09 +WYP FE N1 SINGLE n 2.04 0.09 2.04 0.09 +WYP C34 C33 DOUBLE y 1.385 0.0100 1.385 0.0100 +WYP C33 C32 SINGLE y 1.376 0.0151 1.376 0.0151 +WYP C29 C34 SINGLE y 1.388 0.0127 1.388 0.0127 +WYP C22 C21 TRIPLE n 1.183 0.0100 1.183 0.0100 +WYP C11 C10 DOUBLE y 1.351 0.0167 1.351 0.0167 +WYP C12 C11 SINGLE y 1.370 0.0200 1.370 0.0200 +WYP C21 C14 SINGLE n 1.427 0.0200 1.427 0.0200 +WYP C13 C10 SINGLE y 1.383 0.0200 1.383 0.0200 +WYP C32 C31 DOUBLE y 1.376 0.0130 1.376 0.0130 +WYP C14 C12 DOUBLE n 1.457 0.0200 1.457 0.0200 +WYP C12 N3 SINGLE y 1.349 0.0200 1.349 0.0200 +WYP C14 C8 SINGLE n 1.457 0.0200 1.457 0.0200 +WYP N3 C13 DOUBLE y 1.359 0.0200 1.359 0.0200 +WYP C13 C20 SINGLE n 1.402 0.0200 1.402 0.0200 +WYP C20 C29 SINGLE n 1.497 0.0112 1.497 0.0112 +WYP C29 C30 DOUBLE y 1.388 0.0127 1.388 0.0127 +WYP C25 C24 DOUBLE y 1.385 0.0100 1.385 0.0100 +WYP C23 C24 SINGLE y 1.388 0.0127 1.388 0.0127 +WYP C20 C17 DOUBLE n 1.402 0.0200 1.402 0.0200 +WYP C8 C5 DOUBLE y 1.370 0.0200 1.370 0.0200 +WYP C8 N2 SINGLE y 1.349 0.0200 1.349 0.0200 +WYP C26 C25 SINGLE y 1.376 0.0130 1.376 0.0130 +WYP C5 C6 SINGLE y 1.351 0.0167 1.351 0.0167 +WYP N2 C7 SINGLE y 1.359 0.0200 1.359 0.0200 +WYP C17 C16 SINGLE y 1.383 0.0200 1.383 0.0200 +WYP C17 N4 SINGLE y 1.359 0.0200 1.359 0.0200 +WYP C16 C15 DOUBLE y 1.351 0.0167 1.351 0.0167 +WYP C7 C6 DOUBLE y 1.383 0.0200 1.383 0.0200 +WYP N4 C18 SINGLE y 1.353 0.0200 1.353 0.0200 +WYP C7 C9 SINGLE n 1.402 0.0200 1.402 0.0200 +WYP C18 C15 SINGLE y 1.370 0.0200 1.370 0.0200 +WYP C18 C19 DOUBLE n 1.434 0.0200 1.434 0.0200 +WYP C4 N1 SINGLE y 1.359 0.0200 1.359 0.0200 +WYP N1 C3 DOUBLE y 1.353 0.0200 1.353 0.0200 +WYP C31 C30 SINGLE y 1.385 0.0100 1.385 0.0100 +WYP C9 C4 DOUBLE n 1.402 0.0200 1.402 0.0200 +WYP C9 C23 SINGLE n 1.497 0.0112 1.497 0.0112 +WYP C19 C3 SINGLE n 1.434 0.0200 1.434 0.0200 +WYP C4 C1 SINGLE y 1.383 0.0200 1.383 0.0200 +WYP C3 C2 SINGLE y 1.370 0.0200 1.370 0.0200 +WYP C23 C28 DOUBLE y 1.388 0.0127 1.388 0.0127 +WYP C1 C2 DOUBLE y 1.351 0.0167 1.351 0.0167 +WYP C27 C26 DOUBLE y 1.376 0.0151 1.376 0.0151 +WYP C28 C27 SINGLE y 1.385 0.0100 1.385 0.0100 +WYP C22 H1 SINGLE n 1.044 0.0220 0.947 0.0200 +WYP C5 H2 SINGLE n 1.085 0.0150 0.943 0.0139 +WYP C6 H3 SINGLE n 1.085 0.0150 0.943 0.0139 +WYP C28 H4 SINGLE n 1.085 0.0150 0.942 0.0169 +WYP C27 H5 SINGLE n 1.085 0.0150 0.943 0.0175 +WYP C26 H6 SINGLE n 1.085 0.0150 0.944 0.0170 +WYP C25 H7 SINGLE n 1.085 0.0150 0.943 0.0175 +WYP C24 H8 SINGLE n 1.085 0.0150 0.942 0.0169 +WYP C1 H9 SINGLE n 1.085 0.0150 0.943 0.0139 +WYP C11 H10 SINGLE n 1.085 0.0150 0.943 0.0139 +WYP C10 H11 SINGLE n 1.085 0.0150 0.943 0.0139 +WYP C34 H12 SINGLE n 1.085 0.0150 0.942 0.0169 +WYP C33 H13 SINGLE n 1.085 0.0150 0.943 0.0175 +WYP C32 H14 SINGLE n 1.085 0.0150 0.944 0.0170 +WYP C31 H15 SINGLE n 1.085 0.0150 0.943 0.0175 +WYP C30 H16 SINGLE n 1.085 0.0150 0.942 0.0169 +WYP C16 H17 SINGLE n 1.085 0.0150 0.943 0.0139 +WYP C15 H18 SINGLE n 1.085 0.0150 0.943 0.0139 +WYP C19 H19 SINGLE n 1.085 0.0150 0.948 0.0107 +WYP C2 H20 SINGLE n 1.085 0.0150 0.943 0.0139 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +WYP FE N3 C12 126.9325 5.0 +WYP FE N3 C13 126.9325 5.0 +WYP FE N2 C8 126.9325 5.0 +WYP FE N2 C7 126.9325 5.0 +WYP FE N4 C17 126.9325 5.0 +WYP FE N4 C18 126.9325 5.0 +WYP FE N1 C4 126.9325 5.0 +WYP FE N1 C3 126.9325 5.0 +WYP C21 C22 H1 180.000 3.00 +WYP C22 C21 C14 180.000 3.00 +WYP C21 C14 C12 117.915 3.00 +WYP C21 C14 C8 117.915 3.00 +WYP C12 C14 C8 124.170 3.00 +WYP C14 C8 C5 128.749 3.00 +WYP C14 C8 N2 122.201 3.00 +WYP C5 C8 N2 109.051 2.03 +WYP C8 C5 C6 107.995 3.00 +WYP C8 C5 H2 126.598 1.50 +WYP C6 C5 H2 125.406 1.50 +WYP C8 N2 C7 106.135 1.50 +WYP N2 C7 C6 108.406 1.50 +WYP N2 C7 C9 122.611 3.00 +WYP C6 C7 C9 128.983 3.00 +WYP C5 C6 C7 108.413 3.00 +WYP C5 C6 H3 126.258 1.50 +WYP C7 C6 H3 125.330 3.00 +WYP C7 C9 C4 126.493 3.00 +WYP C7 C9 C23 116.754 3.00 +WYP C4 C9 C23 116.754 3.00 +WYP C24 C23 C9 120.750 1.50 +WYP C24 C23 C28 118.500 1.50 +WYP C9 C23 C28 120.750 1.50 +WYP C23 C28 C27 120.559 1.50 +WYP C23 C28 H4 119.717 1.50 +WYP C27 C28 H4 119.724 1.50 +WYP C26 C27 C28 120.230 1.50 +WYP C26 C27 H5 119.940 1.50 +WYP C28 C27 H5 119.830 1.50 +WYP C25 C26 C27 119.922 1.50 +WYP C25 C26 H6 120.039 1.50 +WYP C27 C26 H6 120.039 1.50 +WYP C24 C25 C26 120.230 1.50 +WYP C24 C25 H7 119.830 1.50 +WYP C26 C25 H7 119.940 1.50 +WYP C25 C24 C23 120.559 1.50 +WYP C25 C24 H8 119.724 1.50 +WYP C23 C24 H8 119.717 1.50 +WYP N1 C4 C9 122.611 3.00 +WYP N1 C4 C1 108.406 1.50 +WYP C9 C4 C1 128.983 3.00 +WYP C4 N1 C3 106.135 1.50 +WYP C4 C1 C2 108.413 3.00 +WYP C4 C1 H9 125.330 3.00 +WYP C2 C1 H9 126.258 1.50 +WYP C11 C12 C14 128.749 3.00 +WYP C11 C12 N3 109.051 2.03 +WYP C14 C12 N3 122.201 3.00 +WYP C10 C11 C12 107.995 3.00 +WYP C10 C11 H10 125.406 1.50 +WYP C12 C11 H10 126.598 1.50 +WYP C12 N3 C13 106.135 1.50 +WYP C10 C13 N3 108.406 1.50 +WYP C10 C13 C20 128.983 3.00 +WYP N3 C13 C20 122.611 3.00 +WYP C11 C10 C13 108.413 3.00 +WYP C11 C10 H11 126.258 1.50 +WYP C13 C10 H11 125.330 3.00 +WYP C13 C20 C29 116.754 3.00 +WYP C13 C20 C17 126.493 3.00 +WYP C29 C20 C17 116.754 3.00 +WYP C34 C29 C20 120.750 1.50 +WYP C34 C29 C30 118.500 1.50 +WYP C20 C29 C30 120.750 1.50 +WYP C33 C34 C29 120.559 1.50 +WYP C33 C34 H12 119.724 1.50 +WYP C29 C34 H12 119.717 1.50 +WYP C34 C33 C32 120.230 1.50 +WYP C34 C33 H13 119.830 1.50 +WYP C32 C33 H13 119.940 1.50 +WYP C33 C32 C31 119.922 1.50 +WYP C33 C32 H14 120.039 1.50 +WYP C31 C32 H14 120.039 1.50 +WYP C32 C31 C30 120.230 1.50 +WYP C32 C31 H15 119.940 1.50 +WYP C30 C31 H15 119.830 1.50 +WYP C29 C30 C31 120.559 1.50 +WYP C29 C30 H16 119.717 1.50 +WYP C31 C30 H16 119.724 1.50 +WYP C20 C17 C16 128.983 3.00 +WYP C20 C17 N4 122.611 3.00 +WYP C16 C17 N4 108.406 1.50 +WYP C17 C16 C15 108.413 3.00 +WYP C17 C16 H17 125.330 3.00 +WYP C15 C16 H17 126.258 1.50 +WYP C17 N4 C18 106.135 1.50 +WYP N4 C18 C15 109.051 2.03 +WYP N4 C18 C19 122.380 3.00 +WYP C15 C18 C19 128.569 3.00 +WYP C16 C15 C18 107.995 3.00 +WYP C16 C15 H18 125.406 1.50 +WYP C18 C15 H18 126.598 1.50 +WYP C18 C19 C3 124.237 3.00 +WYP C18 C19 H19 117.882 3.00 +WYP C3 C19 H19 117.882 3.00 +WYP N1 C3 C19 122.380 3.00 +WYP N1 C3 C2 109.051 2.03 +WYP C19 C3 C2 128.569 3.00 +WYP C3 C2 C1 107.995 3.00 +WYP C3 C2 H20 126.598 1.50 +WYP C1 C2 H20 125.406 1.50 +WYP N4 FE N2 172.48 12.51 +WYP N4 FE N1 89.77 6.92 +WYP N4 FE N3 89.77 6.92 +WYP N2 FE N1 89.77 6.92 +WYP N2 FE N3 89.77 6.92 +WYP N1 FE N3 172.48 12.51 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +WYP const_0 C26 C27 C28 C23 0.000 0.0 1 +WYP const_1 C25 C26 C27 C28 0.000 0.0 1 +WYP const_2 C24 C25 C26 C27 0.000 0.0 1 +WYP const_3 C23 C24 C25 C26 0.000 0.0 1 +WYP const_4 C9 C4 N1 C3 180.000 0.0 1 +WYP const_5 C2 C1 C4 C9 180.000 0.0 1 +WYP const_6 C19 C3 N1 C4 180.000 0.0 1 +WYP const_7 C4 C1 C2 C3 0.000 0.0 1 +WYP const_8 C10 C11 C12 C14 180.000 0.0 1 +WYP const_9 C14 C12 N3 C13 180.000 0.0 1 +WYP const_10 C13 C10 C11 C12 0.000 0.0 1 +WYP const_11 C20 C13 N3 C12 180.000 0.0 1 +WYP const_12 C11 C10 C13 C20 180.000 0.0 1 +WYP sp2_sp2_1 C10 C13 C20 C29 180.000 5.0 2 +WYP sp2_sp2_2 C13 C20 C29 C34 180.000 5.0 2 +WYP sp2_sp2_3 C16 C17 C20 C13 180.000 5.0 2 +WYP const_13 C20 C29 C34 C33 180.000 0.0 1 +WYP const_14 C20 C29 C30 C31 180.000 0.0 1 +WYP const_15 C32 C33 C34 C29 0.000 0.0 1 +WYP const_16 C31 C32 C33 C34 0.000 0.0 1 +WYP const_17 C30 C31 C32 C33 0.000 0.0 1 +WYP const_18 C29 C30 C31 C32 0.000 0.0 1 +WYP sp2_sp2_4 C11 C12 C14 C21 0.000 5.0 2 +WYP sp2_sp2_5 C21 C14 C8 C5 0.000 5.0 2 +WYP const_19 C15 C16 C17 C20 180.000 0.0 1 +WYP const_20 C20 C17 N4 C18 180.000 0.0 1 +WYP const_21 C18 C15 C16 C17 0.000 0.0 1 +WYP const_22 C19 C18 N4 C17 180.000 0.0 1 +WYP const_23 C16 C15 C18 C19 180.000 0.0 1 +WYP sp2_sp2_6 N4 C18 C19 C3 0.000 5.0 2 +WYP sp2_sp2_7 C18 C19 C3 N1 0.000 5.0 2 +WYP const_24 C1 C2 C3 C19 180.000 0.0 1 +WYP const_25 C6 C5 C8 C14 180.000 0.0 1 +WYP const_26 C14 C8 N2 C7 180.000 0.0 1 +WYP const_27 C8 C5 C6 C7 0.000 0.0 1 +WYP const_28 C9 C7 N2 C8 180.000 0.0 1 +WYP const_29 C5 C6 C7 C9 180.000 0.0 1 +WYP sp2_sp2_8 N2 C7 C9 C4 0.000 5.0 2 +WYP sp2_sp2_9 N1 C4 C9 C7 0.000 5.0 2 +WYP sp2_sp2_10 C24 C23 C9 C7 180.000 5.0 2 +WYP const_30 C9 C23 C28 C27 180.000 0.0 1 +WYP const_31 C9 C23 C24 C25 180.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +WYP plan-11 FE 0.060 +WYP plan-11 N3 0.060 +WYP plan-11 C12 0.060 +WYP plan-11 C13 0.060 +WYP plan-12 FE 0.060 +WYP plan-12 N2 0.060 +WYP plan-12 C8 0.060 +WYP plan-12 C7 0.060 +WYP plan-13 FE 0.060 +WYP plan-13 N4 0.060 +WYP plan-13 C17 0.060 +WYP plan-13 C18 0.060 +WYP plan-14 FE 0.060 +WYP plan-14 N1 0.060 +WYP plan-14 C4 0.060 +WYP plan-14 C3 0.060 +WYP plan-1 C23 0.020 +WYP plan-1 C24 0.020 +WYP plan-1 C25 0.020 +WYP plan-1 C26 0.020 +WYP plan-1 C27 0.020 +WYP plan-1 C28 0.020 +WYP plan-1 C9 0.020 +WYP plan-1 H4 0.020 +WYP plan-1 H5 0.020 +WYP plan-1 H6 0.020 +WYP plan-1 H7 0.020 +WYP plan-1 H8 0.020 +WYP plan-2 C1 0.020 +WYP plan-2 C19 0.020 +WYP plan-2 C2 0.020 +WYP plan-2 C3 0.020 +WYP plan-2 C4 0.020 +WYP plan-2 C9 0.020 +WYP plan-2 H20 0.020 +WYP plan-2 H9 0.020 +WYP plan-2 N1 0.020 +WYP plan-3 C10 0.020 +WYP plan-3 C11 0.020 +WYP plan-3 C12 0.020 +WYP plan-3 C13 0.020 +WYP plan-3 C14 0.020 +WYP plan-3 C20 0.020 +WYP plan-3 H10 0.020 +WYP plan-3 H11 0.020 +WYP plan-3 N3 0.020 +WYP plan-4 C20 0.020 +WYP plan-4 C29 0.020 +WYP plan-4 C30 0.020 +WYP plan-4 C31 0.020 +WYP plan-4 C32 0.020 +WYP plan-4 C33 0.020 +WYP plan-4 C34 0.020 +WYP plan-4 H12 0.020 +WYP plan-4 H13 0.020 +WYP plan-4 H14 0.020 +WYP plan-4 H15 0.020 +WYP plan-4 H16 0.020 +WYP plan-5 C15 0.020 +WYP plan-5 C16 0.020 +WYP plan-5 C17 0.020 +WYP plan-5 C18 0.020 +WYP plan-5 C19 0.020 +WYP plan-5 C20 0.020 +WYP plan-5 H17 0.020 +WYP plan-5 H18 0.020 +WYP plan-5 N4 0.020 +WYP plan-6 C14 0.020 +WYP plan-6 C5 0.020 +WYP plan-6 C6 0.020 +WYP plan-6 C7 0.020 +WYP plan-6 C8 0.020 +WYP plan-6 C9 0.020 +WYP plan-6 H2 0.020 +WYP plan-6 H3 0.020 +WYP plan-6 N2 0.020 +WYP plan-7 C12 0.020 +WYP plan-7 C14 0.020 +WYP plan-7 C21 0.020 +WYP plan-7 C8 0.020 +WYP plan-8 C23 0.020 +WYP plan-8 C4 0.020 +WYP plan-8 C7 0.020 +WYP plan-8 C9 0.020 +WYP plan-9 C13 0.020 +WYP plan-9 C17 0.020 +WYP plan-9 C20 0.020 +WYP plan-9 C29 0.020 +WYP plan-10 C18 0.020 +WYP plan-10 C19 0.020 +WYP plan-10 C3 0.020 +WYP plan-10 H19 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +WYP ring-1 C23 YES +WYP ring-1 C28 YES +WYP ring-1 C27 YES +WYP ring-1 C26 YES +WYP ring-1 C25 YES +WYP ring-1 C24 YES +WYP ring-2 C4 YES +WYP ring-2 N1 YES +WYP ring-2 C1 YES +WYP ring-2 C3 YES +WYP ring-2 C2 YES +WYP ring-3 C12 YES +WYP ring-3 C11 YES +WYP ring-3 N3 YES +WYP ring-3 C13 YES +WYP ring-3 C10 YES +WYP ring-4 C29 YES +WYP ring-4 C34 YES +WYP ring-4 C33 YES +WYP ring-4 C32 YES +WYP ring-4 C31 YES +WYP ring-4 C30 YES +WYP ring-5 C17 YES +WYP ring-5 C16 YES +WYP ring-5 N4 YES +WYP ring-5 C18 YES +WYP ring-5 C15 YES +WYP ring-6 C8 YES +WYP ring-6 C5 YES +WYP ring-6 N2 YES +WYP ring-6 C7 YES +WYP ring-6 C6 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WYP acedrg 311 'dictionary generator' +WYP 'acedrg_database' 12 'data source' +WYP rdkit 2019.09.1 'Chemoinformatics tool' +WYP servalcat 0.4.93 'optimization tool' +WYP metalCoord 0.1.63 'metal coordination analysis' diff --git a/w/WZN.cif b/w/WZN.cif new file mode 100644 index 000000000..46611e533 --- /dev/null +++ b/w/WZN.cif @@ -0,0 +1,918 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +WZN WZN . NON-POLYMER 111 64 . + +data_comp_WZN +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +WZN IR07 IR07 IR IR 2.00 -24.793 -15.393 -4.526 +WZN C01 C01 C CR16 0 -25.296 -14.649 -1.622 +WZN C02 C02 C CR16 0 -23.512 -12.557 -1.730 +WZN C03 C03 C CR6 -1 -24.512 -14.462 -2.763 +WZN C04 C04 C CR16 0 -25.192 -13.796 -0.556 +WZN C05 C05 C CR16 0 -24.302 -12.754 -0.610 +WZN C06 C06 C CR6 0 -23.599 -13.418 -2.833 +WZN C08 C08 C CR6 0 -22.799 -13.291 -4.090 +WZN C09 C09 C CR66 0 -21.368 -13.146 -6.441 +WZN C11 C11 C CR16 0 -21.820 -12.278 -4.269 +WZN C12 C12 C CR16 0 -21.120 -12.204 -5.432 +WZN C13 C13 C CR66 0 -22.357 -14.133 -6.207 +WZN C15 C15 C CR6 -1 -23.561 -16.843 -3.843 +WZN C16 C16 C CR16 0 -22.087 -18.610 -2.307 +WZN C17 C17 C CR16 0 -22.158 -16.810 -3.840 +WZN C18 C18 C CR6 0 -24.232 -17.805 -3.104 +WZN C19 C19 C CR16 0 -23.470 -18.673 -2.307 +WZN C20 C20 C CR16 0 -21.434 -17.678 -3.068 +WZN C21 C21 C CR6 0 -25.725 -17.796 -3.146 +WZN C22 C22 C CR66 0 -28.473 -17.735 -3.285 +WZN C24 C24 C CR16 0 -26.489 -18.886 -2.649 +WZN C25 C25 C CR16 0 -27.846 -18.851 -2.713 +WZN C26 C26 C CR66 0 -27.659 -16.685 -3.779 +WZN C27 C27 C CR16 0 -27.177 -11.831 -7.061 +WZN C28 C28 C CR16 0 -26.076 -12.545 -5.103 +WZN C29 C29 C CR6 0 -26.298 -14.049 -6.835 +WZN C30 C30 C CR16 0 -26.957 -13.081 -7.598 +WZN C31 C31 C CR16 0 -26.729 -11.555 -5.796 +WZN C32 C32 C CR6 0 -26.006 -15.432 -7.315 +WZN C33 C33 C CR6 0 -25.399 -18.032 -7.991 +WZN C35 C35 C CR16 0 -26.167 -15.854 -8.633 +WZN C36 C36 C CR16 0 -25.852 -17.158 -8.957 +WZN C37 C37 C CR16 0 -25.282 -17.540 -6.705 +WZN C38 C38 C CR16 0 -22.597 -15.077 -7.226 +WZN C39 C39 C CR16 0 -21.896 -15.042 -8.396 +WZN C40 C40 C CR16 0 -20.925 -14.062 -8.620 +WZN C41 C41 C CR16 0 -20.665 -13.131 -7.667 +WZN C42 C42 C CR16 0 -28.303 -15.569 -4.350 +WZN C43 C43 C CR16 0 -29.664 -15.503 -4.418 +WZN C44 C44 C CR16 0 -30.459 -16.542 -3.928 +WZN C45 C45 C CR16 0 -29.881 -17.639 -3.375 +WZN C46 C46 C CH2 0 -25.041 -19.467 -8.304 +WZN C48 C48 C C 0 -22.864 -20.040 -7.242 +WZN C49 C49 C CH1 0 -21.340 -20.150 -7.382 +WZN C50 C50 C CH2 0 -20.918 -21.630 -7.489 +WZN C53 C53 C CR6 0 -19.440 -21.877 -7.672 +WZN C54 C54 C C 0 -19.544 -18.730 -6.247 +WZN C56 C56 C CT 0 -17.903 -17.674 -7.870 +WZN C57 C57 C CR16 0 -18.603 -22.138 -6.595 +WZN C58 C58 C CR16 0 -17.256 -22.359 -6.810 +WZN C60 C60 C CR16 0 -17.490 -22.093 -9.048 +WZN C61 C61 C CR16 0 -18.847 -21.860 -8.927 +WZN C63 C63 C CH3 0 -17.974 -16.246 -7.330 +WZN C64 C64 C CH3 0 -16.635 -18.392 -7.424 +WZN C65 C65 C CH3 0 -18.047 -17.684 -9.386 +WZN N10 N10 N NRD6 1 -23.081 -14.188 -5.034 +WZN N14 N14 N NRD6 1 -25.844 -13.778 -5.593 +WZN N23 N23 N NRD6 1 -26.281 -16.732 -3.724 +WZN N34 N34 N NRD6 1 -25.548 -16.273 -6.369 +WZN N47 N47 N NH1 0 -23.597 -19.708 -8.328 +WZN N52 N52 N NH1 0 -20.657 -19.504 -6.267 +WZN N59 N59 N NRD6 0 -16.689 -22.341 -8.014 +WZN O51 O51 O O 0 -23.364 -20.272 -6.129 +WZN O55 O55 O O 0 -19.112 -18.458 -7.503 +WZN O62 O62 O O 0 -19.016 -18.366 -5.211 +WZN H1 H1 H H 0 -25.910 -15.357 -1.572 +WZN H2 H2 H H 0 -22.911 -11.833 -1.737 +WZN H3 H3 H H 0 -25.725 -13.922 0.213 +WZN H4 H4 H H 0 -24.226 -12.165 0.124 +WZN H5 H5 H H 0 -21.652 -11.647 -3.588 +WZN H6 H6 H H 0 -20.463 -11.538 -5.555 +WZN H7 H7 H H 0 -21.591 -19.213 -1.775 +WZN H8 H8 H H 0 -21.693 -16.181 -4.353 +WZN H9 H9 H H 0 -23.892 -19.325 -1.774 +WZN H10 H10 H H 0 -20.491 -17.641 -3.060 +WZN H11 H11 H H 0 -26.064 -19.634 -2.263 +WZN H12 H12 H H 0 -28.361 -19.564 -2.373 +WZN H13 H13 H H 0 -27.628 -11.172 -7.562 +WZN H14 H14 H H 0 -25.774 -12.350 -4.236 +WZN H15 H15 H H 0 -27.269 -13.280 -8.464 +WZN H16 H16 H H 0 -26.864 -10.706 -5.410 +WZN H17 H17 H H 0 -26.471 -15.261 -9.301 +WZN H18 H18 H H 0 -25.956 -17.454 -9.848 +WZN H19 H19 H H 0 -24.959 -18.121 -6.033 +WZN H20 H20 H H 0 -23.223 -15.738 -7.093 +WZN H21 H21 H H 0 -22.072 -15.686 -9.063 +WZN H22 H22 H H 0 -20.448 -14.050 -9.435 +WZN H23 H23 H H 0 -20.006 -12.477 -7.822 +WZN H24 H24 H H 0 -27.799 -14.869 -4.672 +WZN H25 H25 H H 0 -30.074 -14.744 -4.803 +WZN H26 H26 H H 0 -31.400 -16.483 -3.983 +WZN H27 H27 H H 0 -30.421 -18.335 -3.044 +WZN H28 H28 H H 0 -25.457 -20.054 -7.637 +WZN H29 H29 H H 0 -25.412 -19.706 -9.181 +WZN H30 H30 H H 0 -21.089 -19.702 -8.228 +WZN H31 H31 H H 0 -21.216 -22.093 -6.680 +WZN H32 H32 H H 0 -21.398 -22.032 -8.241 +WZN H33 H33 H H 0 -18.952 -22.161 -5.723 +WZN H34 H34 H H 0 -16.706 -22.533 -6.064 +WZN H35 H35 H H 0 -17.108 -22.076 -9.910 +WZN H36 H36 H H 0 -19.367 -21.690 -9.691 +WZN H37 H37 H H 0 -18.838 -15.858 -7.546 +WZN H38 H38 H H 0 -17.268 -15.704 -7.726 +WZN H39 H39 H H 0 -17.865 -16.253 -6.363 +WZN H40 H40 H H 0 -16.583 -18.394 -6.452 +WZN H41 H41 H H 0 -15.851 -17.941 -7.787 +WZN H42 H42 H H 0 -16.651 -19.313 -7.740 +WZN H43 H43 H H 0 -18.055 -18.603 -9.709 +WZN H44 H44 H H 0 -17.304 -17.206 -9.795 +WZN H45 H45 H H 0 -18.884 -17.256 -9.640 +WZN H46 H46 H H 0 -23.214 -19.628 -9.125 +WZN H47 H47 H H 0 -21.023 -19.644 -5.483 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +WZN C01 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +WZN C02 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +WZN C03 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +WZN C04 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +WZN C05 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +WZN C06 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]){3|C<3>,3|H<1>} +WZN C08 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(C[6a]C[6a]H){2|H<1>,4|C<3>} +WZN C09 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{2|C<3>,3|H<1>} +WZN C11 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(H){1|C<2>,3|C<3>} +WZN C12 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +WZN C13 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +WZN C15 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +WZN C16 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +WZN C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +WZN C18 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]){3|C<3>,3|H<1>} +WZN C19 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +WZN C20 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +WZN C21 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(C[6a]C[6a]H){2|H<1>,4|C<3>} +WZN C22 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{2|C<3>,3|H<1>} +WZN C24 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(H){1|C<2>,3|C<3>} +WZN C25 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +WZN C26 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +WZN C27 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +WZN C28 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +WZN C29 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +WZN C30 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +WZN C31 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +WZN C32 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +WZN C33 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CHHN){1|C<3>,1|H<1>} +WZN C35 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,2|C<3>} +WZN C36 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +WZN C37 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +WZN C38 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +WZN C39 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +WZN C40 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +WZN C41 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +WZN C42 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +WZN C43 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +WZN C44 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +WZN C45 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +WZN C46 C(C[6a]C[6a]2)(NCH)(H)2 +WZN C48 C(CCHN)(NCH)(O) +WZN C49 C(CC[6a]HH)(CNO)(NCH)(H) +WZN C50 C(C[6a]C[6a]2)(CCHN)(H)2 +WZN C53 C[6a](C[6a]C[6a]H)2(CCHH){1|N<2>,2|H<1>} +WZN C54 C(NCH)(OC)(O) +WZN C56 C(CH3)3(OC) +WZN C57 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +WZN C58 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +WZN C60 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +WZN C61 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +WZN C63 C(CCCO)(H)3 +WZN C64 C(CCCO)(H)3 +WZN C65 C(CCCO)(H)3 +WZN N10 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2){1|C<2>,2|H<1>,4|C<3>} +WZN N14 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +WZN N23 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2){1|C<2>,2|H<1>,4|C<3>} +WZN N34 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +WZN N47 N(CC[6a]HH)(CCO)(H) +WZN N52 N(CCCH)(COO)(H) +WZN N59 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +WZN O51 O(CCN) +WZN O55 O(CC3)(CNO) +WZN O62 O(CNO) +WZN H1 H(C[6a]C[6a]2) +WZN H2 H(C[6a]C[6a]2) +WZN H3 H(C[6a]C[6a]2) +WZN H4 H(C[6a]C[6a]2) +WZN H5 H(C[6a]C[6a]2) +WZN H6 H(C[6a]C[6a,6a]C[6a]) +WZN H7 H(C[6a]C[6a]2) +WZN H8 H(C[6a]C[6a]2) +WZN H9 H(C[6a]C[6a]2) +WZN H10 H(C[6a]C[6a]2) +WZN H11 H(C[6a]C[6a]2) +WZN H12 H(C[6a]C[6a,6a]C[6a]) +WZN H13 H(C[6a]C[6a]2) +WZN H14 H(C[6a]C[6a]N[6a]) +WZN H15 H(C[6a]C[6a]2) +WZN H16 H(C[6a]C[6a]2) +WZN H17 H(C[6a]C[6a]2) +WZN H18 H(C[6a]C[6a]2) +WZN H19 H(C[6a]C[6a]N[6a]) +WZN H20 H(C[6a]C[6a,6a]C[6a]) +WZN H21 H(C[6a]C[6a]2) +WZN H22 H(C[6a]C[6a]2) +WZN H23 H(C[6a]C[6a,6a]C[6a]) +WZN H24 H(C[6a]C[6a,6a]C[6a]) +WZN H25 H(C[6a]C[6a]2) +WZN H26 H(C[6a]C[6a]2) +WZN H27 H(C[6a]C[6a,6a]C[6a]) +WZN H28 H(CC[6a]HN) +WZN H29 H(CC[6a]HN) +WZN H30 H(CCCN) +WZN H31 H(CC[6a]CH) +WZN H32 H(CC[6a]CH) +WZN H33 H(C[6a]C[6a]2) +WZN H34 H(C[6a]C[6a]N[6a]) +WZN H35 H(C[6a]C[6a]N[6a]) +WZN H36 H(C[6a]C[6a]2) +WZN H37 H(CCHH) +WZN H38 H(CCHH) +WZN H39 H(CCHH) +WZN H40 H(CCHH) +WZN H41 H(CCHH) +WZN H42 H(CCHH) +WZN H43 H(CCHH) +WZN H44 H(CCHH) +WZN H45 H(CCHH) +WZN H46 H(NCC) +WZN H47 H(NCC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +WZN N34 IR07 SINGLE n 2.15 0.03 2.15 0.03 +WZN N14 IR07 SINGLE n 2.15 0.03 2.15 0.03 +WZN N10 IR07 SINGLE n 2.04 0.03 2.04 0.03 +WZN IR07 N23 SINGLE n 2.04 0.03 2.04 0.03 +WZN IR07 C15 SINGLE n 2.01 0.02 2.01 0.02 +WZN IR07 C03 SINGLE n 2.01 0.02 2.01 0.02 +WZN C60 C61 DOUBLE y 1.382 0.0100 1.382 0.0100 +WZN C60 N59 SINGLE y 1.332 0.0156 1.332 0.0156 +WZN C56 C65 SINGLE n 1.512 0.0126 1.512 0.0126 +WZN C35 C36 DOUBLE y 1.382 0.0100 1.382 0.0100 +WZN C33 C36 SINGLE y 1.379 0.0157 1.379 0.0157 +WZN C53 C61 SINGLE y 1.387 0.0100 1.387 0.0100 +WZN C39 C40 DOUBLE y 1.401 0.0145 1.401 0.0145 +WZN C40 C41 SINGLE y 1.360 0.0112 1.360 0.0112 +WZN C32 C35 SINGLE y 1.389 0.0100 1.389 0.0100 +WZN C38 C39 SINGLE y 1.364 0.0110 1.364 0.0110 +WZN C46 N47 SINGLE n 1.457 0.0115 1.457 0.0115 +WZN C48 N47 SINGLE n 1.334 0.0140 1.334 0.0140 +WZN C33 C46 SINGLE n 1.510 0.0100 1.510 0.0100 +WZN C56 C64 SINGLE n 1.512 0.0126 1.512 0.0126 +WZN C58 N59 DOUBLE y 1.332 0.0156 1.332 0.0156 +WZN C33 C37 DOUBLE y 1.377 0.0187 1.377 0.0187 +WZN C56 O55 SINGLE n 1.477 0.0106 1.477 0.0106 +WZN C56 C63 SINGLE n 1.512 0.0126 1.512 0.0126 +WZN C09 C41 DOUBLE y 1.414 0.0112 1.414 0.0112 +WZN C54 O55 SINGLE n 1.341 0.0114 1.341 0.0114 +WZN C50 C53 SINGLE n 1.505 0.0100 1.505 0.0100 +WZN C53 C57 DOUBLE y 1.387 0.0100 1.387 0.0100 +WZN C29 C30 SINGLE y 1.384 0.0155 1.384 0.0155 +WZN C27 C30 DOUBLE y 1.379 0.0146 1.379 0.0146 +WZN C48 C49 SINGLE n 1.528 0.0110 1.528 0.0110 +WZN C49 C50 SINGLE n 1.536 0.0156 1.536 0.0156 +WZN C49 N52 SINGLE n 1.452 0.0100 1.452 0.0100 +WZN C48 O51 DOUBLE n 1.235 0.0159 1.235 0.0159 +WZN C13 C38 DOUBLE y 1.410 0.0138 1.410 0.0138 +WZN C29 C32 SINGLE n 1.483 0.0121 1.483 0.0121 +WZN C32 N34 DOUBLE y 1.345 0.0100 1.345 0.0100 +WZN C57 C58 SINGLE y 1.382 0.0100 1.382 0.0100 +WZN C29 N14 DOUBLE y 1.344 0.0153 1.344 0.0153 +WZN C37 N34 SINGLE y 1.335 0.0100 1.335 0.0100 +WZN C27 C31 SINGLE y 1.373 0.0140 1.373 0.0140 +WZN C09 C13 SINGLE y 1.418 0.0100 1.418 0.0100 +WZN C09 C12 SINGLE y 1.409 0.0100 1.409 0.0100 +WZN C54 N52 SINGLE n 1.345 0.0115 1.345 0.0115 +WZN C54 O62 DOUBLE n 1.217 0.0100 1.217 0.0100 +WZN C13 N10 SINGLE y 1.369 0.0100 1.369 0.0100 +WZN C11 C12 DOUBLE y 1.365 0.0112 1.365 0.0112 +WZN C28 N14 SINGLE y 1.341 0.0174 1.341 0.0174 +WZN C28 C31 DOUBLE y 1.376 0.0147 1.376 0.0147 +WZN C08 N10 DOUBLE y 1.323 0.0100 1.323 0.0100 +WZN C42 C43 DOUBLE y 1.364 0.0110 1.364 0.0110 +WZN C43 C44 SINGLE y 1.401 0.0145 1.401 0.0145 +WZN C26 C42 SINGLE y 1.410 0.0138 1.410 0.0138 +WZN C08 C11 SINGLE y 1.413 0.0100 1.413 0.0100 +WZN C06 C08 SINGLE n 1.486 0.0100 1.486 0.0100 +WZN C44 C45 DOUBLE y 1.360 0.0112 1.360 0.0112 +WZN C26 N23 DOUBLE y 1.369 0.0100 1.369 0.0100 +WZN C22 C26 SINGLE y 1.418 0.0100 1.418 0.0100 +WZN C21 N23 SINGLE y 1.323 0.0100 1.323 0.0100 +WZN C15 C17 DOUBLE y 1.391 0.0200 1.391 0.0200 +WZN C17 C20 SINGLE y 1.372 0.0133 1.372 0.0133 +WZN C15 C18 SINGLE y 1.391 0.0200 1.391 0.0200 +WZN C22 C45 SINGLE y 1.414 0.0112 1.414 0.0112 +WZN C22 C25 DOUBLE y 1.409 0.0100 1.409 0.0100 +WZN C18 C21 SINGLE n 1.486 0.0100 1.486 0.0100 +WZN C21 C24 DOUBLE y 1.413 0.0100 1.413 0.0100 +WZN C18 C19 DOUBLE y 1.390 0.0141 1.390 0.0141 +WZN C16 C20 DOUBLE y 1.376 0.0151 1.376 0.0151 +WZN C03 C06 SINGLE y 1.391 0.0200 1.391 0.0200 +WZN C02 C06 DOUBLE y 1.390 0.0141 1.390 0.0141 +WZN C01 C03 DOUBLE y 1.391 0.0200 1.391 0.0200 +WZN C24 C25 SINGLE y 1.365 0.0112 1.365 0.0112 +WZN C16 C19 SINGLE y 1.385 0.0100 1.385 0.0100 +WZN C02 C05 SINGLE y 1.385 0.0100 1.385 0.0100 +WZN C01 C04 SINGLE y 1.372 0.0133 1.372 0.0133 +WZN C04 C05 DOUBLE y 1.376 0.0151 1.376 0.0151 +WZN C01 H1 SINGLE n 1.085 0.0150 0.943 0.0200 +WZN C02 H2 SINGLE n 1.085 0.0150 0.944 0.0162 +WZN C04 H3 SINGLE n 1.085 0.0150 0.944 0.0172 +WZN C05 H4 SINGLE n 1.085 0.0150 0.945 0.0183 +WZN C11 H5 SINGLE n 1.085 0.0150 0.944 0.0108 +WZN C12 H6 SINGLE n 1.085 0.0150 0.943 0.0174 +WZN C16 H7 SINGLE n 1.085 0.0150 0.945 0.0183 +WZN C17 H8 SINGLE n 1.085 0.0150 0.943 0.0200 +WZN C19 H9 SINGLE n 1.085 0.0150 0.944 0.0162 +WZN C20 H10 SINGLE n 1.085 0.0150 0.944 0.0172 +WZN C24 H11 SINGLE n 1.085 0.0150 0.944 0.0108 +WZN C25 H12 SINGLE n 1.085 0.0150 0.943 0.0174 +WZN C27 H13 SINGLE n 1.085 0.0150 0.943 0.0195 +WZN C28 H14 SINGLE n 1.085 0.0150 0.944 0.0200 +WZN C30 H15 SINGLE n 1.085 0.0150 0.944 0.0200 +WZN C31 H16 SINGLE n 1.085 0.0150 0.943 0.0187 +WZN C35 H17 SINGLE n 1.085 0.0150 0.944 0.0130 +WZN C36 H18 SINGLE n 1.085 0.0150 0.944 0.0143 +WZN C37 H19 SINGLE n 1.085 0.0150 0.947 0.0200 +WZN C38 H20 SINGLE n 1.085 0.0150 0.944 0.0200 +WZN C39 H21 SINGLE n 1.085 0.0150 0.944 0.0200 +WZN C40 H22 SINGLE n 1.085 0.0150 0.944 0.0200 +WZN C41 H23 SINGLE n 1.085 0.0150 0.941 0.0175 +WZN C42 H24 SINGLE n 1.085 0.0150 0.944 0.0200 +WZN C43 H25 SINGLE n 1.085 0.0150 0.944 0.0200 +WZN C44 H26 SINGLE n 1.085 0.0150 0.944 0.0200 +WZN C45 H27 SINGLE n 1.085 0.0150 0.941 0.0175 +WZN C46 H28 SINGLE n 1.092 0.0100 0.981 0.0141 +WZN C46 H29 SINGLE n 1.092 0.0100 0.981 0.0141 +WZN C49 H30 SINGLE n 1.092 0.0100 0.991 0.0200 +WZN C50 H31 SINGLE n 1.092 0.0100 0.979 0.0110 +WZN C50 H32 SINGLE n 1.092 0.0100 0.979 0.0110 +WZN C57 H33 SINGLE n 1.085 0.0150 0.940 0.0102 +WZN C58 H34 SINGLE n 1.085 0.0150 0.943 0.0157 +WZN C60 H35 SINGLE n 1.085 0.0150 0.943 0.0157 +WZN C61 H36 SINGLE n 1.085 0.0150 0.940 0.0102 +WZN C63 H37 SINGLE n 1.092 0.0100 0.972 0.0176 +WZN C63 H38 SINGLE n 1.092 0.0100 0.972 0.0176 +WZN C63 H39 SINGLE n 1.092 0.0100 0.972 0.0176 +WZN C64 H40 SINGLE n 1.092 0.0100 0.972 0.0176 +WZN C64 H41 SINGLE n 1.092 0.0100 0.972 0.0176 +WZN C64 H42 SINGLE n 1.092 0.0100 0.972 0.0176 +WZN C65 H43 SINGLE n 1.092 0.0100 0.972 0.0176 +WZN C65 H44 SINGLE n 1.092 0.0100 0.972 0.0176 +WZN C65 H45 SINGLE n 1.092 0.0100 0.972 0.0176 +WZN N47 H46 SINGLE n 1.013 0.0120 0.885 0.0200 +WZN N52 H47 SINGLE n 1.013 0.0120 0.874 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +WZN IR07 N34 C32 121.0015 5.0 +WZN IR07 N34 C37 121.0015 5.0 +WZN IR07 N14 C29 121.2895 5.0 +WZN IR07 N14 C28 121.2895 5.0 +WZN IR07 N10 C13 120.9550 5.0 +WZN IR07 N10 C08 120.9550 5.0 +WZN IR07 N23 C26 120.9550 5.0 +WZN IR07 N23 C21 120.9550 5.0 +WZN IR07 C15 C17 119.9520 5.0 +WZN IR07 C15 C18 119.9520 5.0 +WZN IR07 C03 C06 119.9520 5.0 +WZN IR07 C03 C01 119.9520 5.0 +WZN C03 C01 C04 120.096 2.08 +WZN C03 C01 H1 120.641 1.50 +WZN C04 C01 H1 119.262 1.50 +WZN C06 C02 C05 120.102 1.61 +WZN C06 C02 H2 120.124 1.50 +WZN C05 C02 H2 119.774 1.50 +WZN C06 C03 C01 120.096 3.00 +WZN C01 C04 C05 119.321 1.50 +WZN C01 C04 H3 120.606 1.50 +WZN C05 C04 H3 120.072 1.50 +WZN C02 C05 C04 120.288 1.50 +WZN C02 C05 H4 119.795 1.50 +WZN C04 C05 H4 119.917 1.50 +WZN C08 C06 C03 120.007 1.87 +WZN C08 C06 C02 119.896 3.00 +WZN C03 C06 C02 120.096 2.08 +WZN N10 C08 C11 122.226 1.50 +WZN N10 C08 C06 116.684 2.16 +WZN C11 C08 C06 121.089 3.00 +WZN C41 C09 C13 119.051 1.50 +WZN C41 C09 C12 122.155 1.50 +WZN C13 C09 C12 118.794 1.50 +WZN C12 C11 C08 119.095 1.50 +WZN C12 C11 H5 120.486 1.50 +WZN C08 C11 H5 120.419 1.50 +WZN C09 C12 C11 119.612 1.50 +WZN C09 C12 H6 120.048 1.50 +WZN C11 C12 H6 120.340 1.50 +WZN C38 C13 C09 119.291 1.50 +WZN C38 C13 N10 118.527 1.50 +WZN C09 C13 N10 122.182 1.50 +WZN C17 C15 C18 120.096 3.00 +WZN C20 C16 C19 120.288 1.50 +WZN C20 C16 H7 119.917 1.50 +WZN C19 C16 H7 119.795 1.50 +WZN C15 C17 C20 120.096 2.08 +WZN C15 C17 H8 120.641 1.50 +WZN C20 C17 H8 119.262 1.50 +WZN C15 C18 C21 120.007 1.87 +WZN C15 C18 C19 120.096 2.08 +WZN C21 C18 C19 119.896 3.00 +WZN C18 C19 C16 120.102 1.61 +WZN C18 C19 H9 120.124 1.50 +WZN C16 C19 H9 119.774 1.50 +WZN C17 C20 C16 119.321 1.50 +WZN C17 C20 H10 120.606 1.50 +WZN C16 C20 H10 120.072 1.50 +WZN N23 C21 C18 116.684 2.16 +WZN N23 C21 C24 122.226 1.50 +WZN C18 C21 C24 121.089 3.00 +WZN C26 C22 C45 119.051 1.50 +WZN C26 C22 C25 118.794 1.50 +WZN C45 C22 C25 122.155 1.50 +WZN C21 C24 C25 119.095 1.50 +WZN C21 C24 H11 120.419 1.50 +WZN C25 C24 H11 120.486 1.50 +WZN C22 C25 C24 119.612 1.50 +WZN C22 C25 H12 120.048 1.50 +WZN C24 C25 H12 120.340 1.50 +WZN C42 C26 N23 118.527 1.50 +WZN C42 C26 C22 119.291 1.50 +WZN N23 C26 C22 122.182 1.50 +WZN C30 C27 C31 119.277 1.50 +WZN C30 C27 H13 120.268 1.50 +WZN C31 C27 H13 120.455 1.50 +WZN N14 C28 C31 123.665 1.50 +WZN N14 C28 H14 117.868 1.86 +WZN C31 C28 H14 118.470 1.50 +WZN C30 C29 C32 121.334 1.50 +WZN C30 C29 N14 122.085 1.50 +WZN C32 C29 N14 116.581 1.50 +WZN C29 C30 C27 119.060 1.50 +WZN C29 C30 H15 120.367 1.50 +WZN C27 C30 H15 120.573 1.50 +WZN C27 C31 C28 118.494 1.50 +WZN C27 C31 H16 120.818 1.50 +WZN C28 C31 H16 120.683 1.50 +WZN C35 C32 C29 121.379 1.50 +WZN C35 C32 N34 121.995 1.50 +WZN C29 C32 N34 116.626 1.50 +WZN C36 C33 C46 122.157 1.50 +WZN C36 C33 C37 117.015 1.50 +WZN C46 C33 C37 120.828 1.50 +WZN C36 C35 C32 119.243 1.50 +WZN C36 C35 H17 120.391 1.50 +WZN C32 C35 H17 120.366 1.50 +WZN C35 C36 C33 120.688 1.50 +WZN C35 C36 H18 119.496 1.50 +WZN C33 C36 H18 119.815 1.50 +WZN C33 C37 N34 123.061 1.50 +WZN C33 C37 H19 118.500 1.50 +WZN N34 C37 H19 118.439 1.50 +WZN C39 C38 C13 120.245 1.50 +WZN C39 C38 H20 120.128 1.50 +WZN C13 C38 H20 119.624 1.50 +WZN C40 C39 C38 120.745 1.50 +WZN C40 C39 H21 119.708 1.50 +WZN C38 C39 H21 119.546 1.50 +WZN C39 C40 C41 120.348 1.50 +WZN C39 C40 H22 119.812 1.50 +WZN C41 C40 H22 119.842 1.50 +WZN C40 C41 C09 120.320 1.50 +WZN C40 C41 H23 119.750 1.50 +WZN C09 C41 H23 119.930 1.50 +WZN C43 C42 C26 120.245 1.50 +WZN C43 C42 H24 120.128 1.50 +WZN C26 C42 H24 119.624 1.50 +WZN C42 C43 C44 120.745 1.50 +WZN C42 C43 H25 119.546 1.50 +WZN C44 C43 H25 119.708 1.50 +WZN C43 C44 C45 120.348 1.50 +WZN C43 C44 H26 119.812 1.50 +WZN C45 C44 H26 119.842 1.50 +WZN C44 C45 C22 120.320 1.50 +WZN C44 C45 H27 119.750 1.50 +WZN C22 C45 H27 119.930 1.50 +WZN N47 C46 C33 113.441 1.50 +WZN N47 C46 H28 108.941 1.50 +WZN N47 C46 H29 108.941 1.50 +WZN C33 C46 H28 108.985 1.50 +WZN C33 C46 H29 108.985 1.50 +WZN H28 C46 H29 107.905 1.50 +WZN N47 C48 C49 116.987 2.36 +WZN N47 C48 O51 122.574 1.50 +WZN C49 C48 O51 120.438 2.59 +WZN C48 C49 C50 110.202 2.67 +WZN C48 C49 N52 110.807 3.00 +WZN C48 C49 H30 107.790 2.84 +WZN C50 C49 N52 110.577 2.04 +WZN C50 C49 H30 108.342 2.27 +WZN N52 C49 H30 108.667 2.08 +WZN C53 C50 C49 113.470 3.00 +WZN C53 C50 H31 108.859 1.50 +WZN C53 C50 H32 108.859 1.50 +WZN C49 C50 H31 108.697 1.50 +WZN C49 C50 H32 108.697 1.50 +WZN H31 C50 H32 107.843 2.16 +WZN C61 C53 C50 121.652 1.50 +WZN C61 C53 C57 116.697 1.50 +WZN C50 C53 C57 121.652 1.50 +WZN O55 C54 N52 109.945 1.50 +WZN O55 C54 O62 125.546 1.50 +WZN N52 C54 O62 124.509 1.50 +WZN C65 C56 C64 111.556 1.74 +WZN C65 C56 O55 107.310 3.00 +WZN C65 C56 C63 111.556 1.74 +WZN C64 C56 O55 107.310 3.00 +WZN C64 C56 C63 111.556 1.74 +WZN O55 C56 C63 107.310 3.00 +WZN C53 C57 C58 119.668 1.50 +WZN C53 C57 H33 120.118 1.50 +WZN C58 C57 H33 120.215 1.50 +WZN N59 C58 C57 123.609 1.50 +WZN N59 C58 H34 118.027 1.50 +WZN C57 C58 H34 118.365 1.50 +WZN C61 C60 N59 123.609 1.50 +WZN C61 C60 H35 118.365 1.50 +WZN N59 C60 H35 118.027 1.50 +WZN C60 C61 C53 119.668 1.50 +WZN C60 C61 H36 120.215 1.50 +WZN C53 C61 H36 120.118 1.50 +WZN C56 C63 H37 109.498 1.50 +WZN C56 C63 H38 109.498 1.50 +WZN C56 C63 H39 109.498 1.50 +WZN H37 C63 H38 109.423 1.92 +WZN H37 C63 H39 109.423 1.92 +WZN H38 C63 H39 109.423 1.92 +WZN C56 C64 H40 109.498 1.50 +WZN C56 C64 H41 109.498 1.50 +WZN C56 C64 H42 109.498 1.50 +WZN H40 C64 H41 109.423 1.92 +WZN H40 C64 H42 109.423 1.92 +WZN H41 C64 H42 109.423 1.92 +WZN C56 C65 H43 109.498 1.50 +WZN C56 C65 H44 109.498 1.50 +WZN C56 C65 H45 109.498 1.50 +WZN H43 C65 H44 109.423 1.92 +WZN H43 C65 H45 109.423 1.92 +WZN H44 C65 H45 109.423 1.92 +WZN C13 N10 C08 118.090 1.50 +WZN C29 N14 C28 117.421 1.50 +WZN C26 N23 C21 118.090 1.50 +WZN C32 N34 C37 117.997 1.50 +WZN C46 N47 C48 122.336 1.50 +WZN C46 N47 H46 118.348 3.00 +WZN C48 N47 H46 119.316 3.00 +WZN C49 N52 C54 121.290 2.87 +WZN C49 N52 H47 119.229 3.00 +WZN C54 N52 H47 119.481 3.00 +WZN C60 N59 C58 116.751 2.24 +WZN C56 O55 C54 120.869 1.50 +WZN N34 IR07 N10 92.71 4.98 +WZN N34 IR07 N14 77.38 5.81 +WZN N34 IR07 C15 97.34 4.18 +WZN N34 IR07 N23 92.71 4.98 +WZN N34 IR07 C03 172.9 3.32 +WZN N10 IR07 N14 92.71 4.98 +WZN N10 IR07 C15 87.52 7.25 +WZN N10 IR07 N23 172.64 2.23 +WZN N10 IR07 C03 87.52 7.25 +WZN N14 IR07 C15 172.9 3.32 +WZN N14 IR07 N23 92.71 4.98 +WZN N14 IR07 C03 97.34 4.18 +WZN C15 IR07 N23 87.52 7.25 +WZN C15 IR07 C03 88.15 2.82 +WZN N23 IR07 C03 87.52 7.25 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +WZN const_0 C04 C01 C03 C06 0.000 0.0 1 +WZN const_1 C03 C01 C04 C05 0.000 0.0 1 +WZN const_2 C09 C13 C38 C39 0.000 0.0 1 +WZN const_3 C38 C13 N10 C08 180.000 0.0 1 +WZN const_4 C18 C15 C17 C20 0.000 0.0 1 +WZN const_5 C17 C15 C18 C21 180.000 0.0 1 +WZN const_6 C20 C16 C19 C18 0.000 0.0 1 +WZN const_7 C19 C16 C20 C17 0.000 0.0 1 +WZN const_8 C15 C17 C20 C16 0.000 0.0 1 +WZN const_9 C15 C18 C19 C16 0.000 0.0 1 +WZN sp2_sp2_1 C15 C18 C21 N23 180.000 5.0 2 +WZN const_10 N23 C21 C24 C25 0.000 0.0 1 +WZN const_11 C18 C21 N23 C26 180.000 0.0 1 +WZN const_12 C26 C22 C25 C24 0.000 0.0 1 +WZN const_13 C45 C22 C26 C42 0.000 0.0 1 +WZN const_14 C26 C22 C45 C44 0.000 0.0 1 +WZN const_15 C21 C24 C25 C22 0.000 0.0 1 +WZN const_16 C06 C02 C05 C04 0.000 0.0 1 +WZN const_17 C05 C02 C06 C08 180.000 0.0 1 +WZN const_18 N23 C26 C42 C43 180.000 0.0 1 +WZN const_19 C42 C26 N23 C21 180.000 0.0 1 +WZN const_20 C31 C27 C30 C29 0.000 0.0 1 +WZN const_21 C30 C27 C31 C28 0.000 0.0 1 +WZN const_22 N14 C28 C31 C27 0.000 0.0 1 +WZN const_23 C31 C28 N14 C29 0.000 0.0 1 +WZN const_24 C32 C29 C30 C27 180.000 0.0 1 +WZN sp2_sp2_2 C30 C29 C32 C35 180.000 5.0 2 +WZN const_25 C30 C29 N14 C28 0.000 0.0 1 +WZN const_26 C29 C32 C35 C36 180.000 0.0 1 +WZN const_27 C35 C32 N34 C37 0.000 0.0 1 +WZN const_28 C46 C33 C36 C35 180.000 0.0 1 +WZN const_29 C46 C33 C37 N34 180.000 0.0 1 +WZN sp2_sp3_1 C36 C33 C46 N47 -90.000 20.0 6 +WZN const_30 C32 C35 C36 C33 0.000 0.0 1 +WZN const_31 C01 C03 C06 C08 180.000 0.0 1 +WZN const_32 C33 C37 N34 C32 0.000 0.0 1 +WZN const_33 C13 C38 C39 C40 0.000 0.0 1 +WZN const_34 C38 C39 C40 C41 0.000 0.0 1 +WZN const_35 C39 C40 C41 C09 0.000 0.0 1 +WZN const_36 C26 C42 C43 C44 0.000 0.0 1 +WZN const_37 C42 C43 C44 C45 0.000 0.0 1 +WZN const_38 C43 C44 C45 C22 0.000 0.0 1 +WZN const_39 C01 C04 C05 C02 0.000 0.0 1 +WZN sp2_sp3_2 C48 N47 C46 C33 120.000 20.0 6 +WZN sp2_sp3_3 N47 C48 C49 C50 0.000 20.0 6 +WZN sp2_sp2_3 C49 C48 N47 C46 180.000 5.0 2 +WZN sp3_sp3_1 C48 C49 C50 C53 180.000 10.0 3 +WZN sp2_sp3_4 C54 N52 C49 C48 0.000 20.0 6 +WZN sp2_sp3_5 C61 C53 C50 C49 -90.000 20.0 6 +WZN const_40 C50 C53 C57 C58 180.000 0.0 1 +WZN const_41 C50 C53 C61 C60 180.000 0.0 1 +WZN sp2_sp2_4 O55 C54 N52 C49 180.000 5.0 2 +WZN sp2_sp2_5 N52 C54 O55 C56 180.000 5.0 2 +WZN sp3_sp3_2 C65 C56 C63 H37 60.000 10.0 3 +WZN sp3_sp3_3 C65 C56 C64 H40 180.000 10.0 3 +WZN sp3_sp3_4 C64 C56 C65 H43 60.000 10.0 3 +WZN sp2_sp3_6 C65 C56 O55 C54 180.000 20.0 3 +WZN const_42 C53 C57 C58 N59 0.000 0.0 1 +WZN const_43 C57 C58 N59 C60 0.000 0.0 1 +WZN const_44 N59 C60 C61 C53 0.000 0.0 1 +WZN const_45 C61 C60 N59 C58 0.000 0.0 1 +WZN sp2_sp2_6 C03 C06 C08 N10 180.000 5.0 2 +WZN const_46 C11 C08 N10 C13 0.000 0.0 1 +WZN const_47 N10 C08 C11 C12 0.000 0.0 1 +WZN const_48 C41 C09 C13 C38 0.000 0.0 1 +WZN const_49 C13 C09 C41 C40 0.000 0.0 1 +WZN const_50 C41 C09 C12 C11 180.000 0.0 1 +WZN const_51 C08 C11 C12 C09 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +WZN chir_1 C49 N52 C48 C50 positive +WZN chir_2 C56 O55 C65 C64 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +WZN plan-14 IR07 0.060 +WZN plan-14 N34 0.060 +WZN plan-14 C32 0.060 +WZN plan-14 C37 0.060 +WZN plan-15 IR07 0.060 +WZN plan-15 N14 0.060 +WZN plan-15 C29 0.060 +WZN plan-15 C28 0.060 +WZN plan-16 IR07 0.060 +WZN plan-16 N10 0.060 +WZN plan-16 C13 0.060 +WZN plan-16 C08 0.060 +WZN plan-17 IR07 0.060 +WZN plan-17 N23 0.060 +WZN plan-17 C26 0.060 +WZN plan-17 C21 0.060 +WZN plan-18 IR07 0.060 +WZN plan-18 C15 0.060 +WZN plan-18 C17 0.060 +WZN plan-18 C18 0.060 +WZN plan-19 IR07 0.060 +WZN plan-19 C03 0.060 +WZN plan-19 C06 0.060 +WZN plan-19 C01 0.060 +WZN plan-1 C01 0.020 +WZN plan-1 C02 0.020 +WZN plan-1 C03 0.020 +WZN plan-1 C04 0.020 +WZN plan-1 C05 0.020 +WZN plan-1 C06 0.020 +WZN plan-1 C08 0.020 +WZN plan-1 H1 0.020 +WZN plan-1 H2 0.020 +WZN plan-1 H3 0.020 +WZN plan-1 H4 0.020 +WZN plan-2 C09 0.020 +WZN plan-2 C12 0.020 +WZN plan-2 C13 0.020 +WZN plan-2 C38 0.020 +WZN plan-2 C39 0.020 +WZN plan-2 C40 0.020 +WZN plan-2 C41 0.020 +WZN plan-2 H20 0.020 +WZN plan-2 H21 0.020 +WZN plan-2 H22 0.020 +WZN plan-2 H23 0.020 +WZN plan-2 N10 0.020 +WZN plan-3 C06 0.020 +WZN plan-3 C08 0.020 +WZN plan-3 C09 0.020 +WZN plan-3 C11 0.020 +WZN plan-3 C12 0.020 +WZN plan-3 C13 0.020 +WZN plan-3 C38 0.020 +WZN plan-3 C41 0.020 +WZN plan-3 H5 0.020 +WZN plan-3 H6 0.020 +WZN plan-3 N10 0.020 +WZN plan-4 C15 0.020 +WZN plan-4 C16 0.020 +WZN plan-4 C17 0.020 +WZN plan-4 C18 0.020 +WZN plan-4 C19 0.020 +WZN plan-4 C20 0.020 +WZN plan-4 C21 0.020 +WZN plan-4 H10 0.020 +WZN plan-4 H7 0.020 +WZN plan-4 H8 0.020 +WZN plan-4 H9 0.020 +WZN plan-5 C18 0.020 +WZN plan-5 C21 0.020 +WZN plan-5 C22 0.020 +WZN plan-5 C24 0.020 +WZN plan-5 C25 0.020 +WZN plan-5 C26 0.020 +WZN plan-5 C42 0.020 +WZN plan-5 C45 0.020 +WZN plan-5 H11 0.020 +WZN plan-5 H12 0.020 +WZN plan-5 N23 0.020 +WZN plan-6 C22 0.020 +WZN plan-6 C25 0.020 +WZN plan-6 C26 0.020 +WZN plan-6 C42 0.020 +WZN plan-6 C43 0.020 +WZN plan-6 C44 0.020 +WZN plan-6 C45 0.020 +WZN plan-6 H24 0.020 +WZN plan-6 H25 0.020 +WZN plan-6 H26 0.020 +WZN plan-6 H27 0.020 +WZN plan-6 N23 0.020 +WZN plan-7 C27 0.020 +WZN plan-7 C28 0.020 +WZN plan-7 C29 0.020 +WZN plan-7 C30 0.020 +WZN plan-7 C31 0.020 +WZN plan-7 C32 0.020 +WZN plan-7 H13 0.020 +WZN plan-7 H14 0.020 +WZN plan-7 H15 0.020 +WZN plan-7 H16 0.020 +WZN plan-7 N14 0.020 +WZN plan-8 C29 0.020 +WZN plan-8 C32 0.020 +WZN plan-8 C33 0.020 +WZN plan-8 C35 0.020 +WZN plan-8 C36 0.020 +WZN plan-8 C37 0.020 +WZN plan-8 C46 0.020 +WZN plan-8 H17 0.020 +WZN plan-8 H18 0.020 +WZN plan-8 H19 0.020 +WZN plan-8 N34 0.020 +WZN plan-9 C50 0.020 +WZN plan-9 C53 0.020 +WZN plan-9 C57 0.020 +WZN plan-9 C58 0.020 +WZN plan-9 C60 0.020 +WZN plan-9 C61 0.020 +WZN plan-9 H33 0.020 +WZN plan-9 H34 0.020 +WZN plan-9 H35 0.020 +WZN plan-9 H36 0.020 +WZN plan-9 N59 0.020 +WZN plan-10 C48 0.020 +WZN plan-10 C49 0.020 +WZN plan-10 N47 0.020 +WZN plan-10 O51 0.020 +WZN plan-11 C54 0.020 +WZN plan-11 N52 0.020 +WZN plan-11 O55 0.020 +WZN plan-11 O62 0.020 +WZN plan-12 C46 0.020 +WZN plan-12 C48 0.020 +WZN plan-12 H46 0.020 +WZN plan-12 N47 0.020 +WZN plan-13 C49 0.020 +WZN plan-13 C54 0.020 +WZN plan-13 H47 0.020 +WZN plan-13 N52 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +WZN ring-1 C01 YES +WZN ring-1 C02 YES +WZN ring-1 C03 YES +WZN ring-1 C04 YES +WZN ring-1 C05 YES +WZN ring-1 C06 YES +WZN ring-2 C09 YES +WZN ring-2 C13 YES +WZN ring-2 C38 YES +WZN ring-2 C39 YES +WZN ring-2 C40 YES +WZN ring-2 C41 YES +WZN ring-3 C08 YES +WZN ring-3 C09 YES +WZN ring-3 C11 YES +WZN ring-3 C12 YES +WZN ring-3 C13 YES +WZN ring-3 N10 YES +WZN ring-4 C15 YES +WZN ring-4 C16 YES +WZN ring-4 C17 YES +WZN ring-4 C18 YES +WZN ring-4 C19 YES +WZN ring-4 C20 YES +WZN ring-5 C21 YES +WZN ring-5 C22 YES +WZN ring-5 C24 YES +WZN ring-5 C25 YES +WZN ring-5 C26 YES +WZN ring-5 N23 YES +WZN ring-6 C22 YES +WZN ring-6 C26 YES +WZN ring-6 C42 YES +WZN ring-6 C43 YES +WZN ring-6 C44 YES +WZN ring-6 C45 YES +WZN ring-7 C27 YES +WZN ring-7 C28 YES +WZN ring-7 C29 YES +WZN ring-7 C30 YES +WZN ring-7 C31 YES +WZN ring-7 N14 YES +WZN ring-8 C32 YES +WZN ring-8 C33 YES +WZN ring-8 C35 YES +WZN ring-8 C36 YES +WZN ring-8 C37 YES +WZN ring-8 N34 YES +WZN ring-9 C53 YES +WZN ring-9 C57 YES +WZN ring-9 C58 YES +WZN ring-9 C60 YES +WZN ring-9 C61 YES +WZN ring-9 N59 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WZN acedrg 311 'dictionary generator' +WZN 'acedrg_database' 12 'data source' +WZN rdkit 2019.09.1 'Chemoinformatics tool' +WZN servalcat 0.4.93 'optimization tool' +WZN metalCoord 0.1.63 'metal coordination analysis' diff --git a/x/X0E.cif b/x/X0E.cif new file mode 100644 index 000000000..fa11404d6 --- /dev/null +++ b/x/X0E.cif @@ -0,0 +1,918 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +X0E X0E . NON-POLYMER 111 64 . + +data_comp_X0E +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +X0E IR07 IR07 IR IR 2.00 -13.020 -35.329 -6.039 +X0E C01 C01 C CR16 0 -15.687 -35.247 -8.145 +X0E C02 C02 C CR16 0 -16.698 -37.631 -7.204 +X0E C03 C03 C CR6 -1 -15.138 -35.821 -7.001 +X0E C04 C04 C CR16 0 -16.706 -35.865 -8.819 +X0E C05 C05 C CR16 0 -17.214 -37.048 -8.348 +X0E C06 C06 C CR6 0 -15.642 -37.028 -6.509 +X0E C08 C08 C CR6 0 -15.033 -37.573 -5.259 +X0E C09 C09 C CR66 0 -13.807 -38.395 -2.926 +X0E C11 C11 C CR16 0 -15.491 -38.738 -4.587 +X0E C12 C12 C CR16 0 -14.878 -39.145 -3.438 +X0E C13 C13 C CR66 0 -13.410 -37.235 -3.632 +X0E C15 C15 C CR6 -1 -14.242 -34.010 -4.557 +X0E C16 C16 C CR16 0 -15.830 -31.889 -3.778 +X0E C17 C17 C CR16 0 -15.616 -34.176 -4.349 +X0E C18 C18 C CR6 0 -13.638 -32.776 -4.318 +X0E C19 C19 C CR16 0 -14.469 -31.707 -3.951 +X0E C20 C20 C CR16 0 -16.403 -33.117 -3.983 +X0E C21 C21 C CR6 0 -12.161 -32.649 -4.524 +X0E C22 C22 C CR66 0 -9.424 -32.509 -4.836 +X0E C24 C24 C CR16 0 -11.426 -31.591 -3.924 +X0E C25 C25 C CR16 0 -10.078 -31.514 -4.095 +X0E C26 C26 C CR66 0 -10.205 -33.556 -5.384 +X0E C27 C27 C CR16 0 -10.249 -39.102 -8.047 +X0E C28 C28 C CR16 0 -11.254 -38.156 -6.139 +X0E C29 C29 C CR6 0 -11.342 -36.967 -8.113 +X0E C30 C30 C CR16 0 -10.632 -37.986 -8.758 +X0E C31 C31 C CR16 0 -10.566 -39.192 -6.720 +X0E C32 C32 C CR6 0 -11.780 -35.708 -8.795 +X0E C33 C33 C CR6 0 -12.607 -33.297 -9.857 +X0E C35 C35 C CR16 0 -11.628 -35.466 -10.159 +X0E C36 C36 C CR16 0 -12.051 -34.257 -10.676 +X0E C37 C37 C CR16 0 -12.684 -33.598 -8.511 +X0E C38 C38 C CR16 0 -12.331 -36.474 -3.135 +X0E C39 C39 C CR16 0 -11.696 -36.845 -1.986 +X0E C40 C40 C CR16 0 -12.097 -37.989 -1.283 +X0E C41 C41 C CR16 0 -13.126 -38.752 -1.739 +X0E C42 C42 C CR16 0 -9.546 -34.553 -6.127 +X0E C43 C43 C CR16 0 -8.196 -34.512 -6.311 +X0E C44 C44 C CR16 0 -7.429 -33.477 -5.768 +X0E C45 C45 C CR16 0 -8.026 -32.492 -5.047 +X0E C46 C46 C CH2 0 -13.067 -31.954 -10.385 +X0E C48 C48 C C 0 -14.931 -30.711 -9.283 +X0E C49 C49 C CH1 0 -16.430 -30.387 -9.183 +X0E C50 C50 C CH2 0 -16.779 -29.190 -10.105 +X0E C53 C53 C CR6 0 -18.233 -28.781 -10.164 +X0E C54 C54 C C 0 -17.763 -32.382 -8.479 +X0E C56 C56 C CT 0 -19.588 -33.377 -10.069 +X0E C57 C57 C CR16 0 -18.915 -28.328 -9.042 +X0E C58 C58 C CR16 0 -20.244 -27.964 -9.144 +X0E C60 C60 C CR16 0 -20.283 -28.432 -11.359 +X0E C61 C61 C CR16 0 -18.955 -28.815 -11.350 +X0E C63 C63 C CH3 0 -18.898 -33.667 -11.408 +X0E C64 C64 C CH3 0 -20.404 -34.587 -9.623 +X0E C65 C65 C CH3 0 -20.461 -32.122 -10.131 +X0E N10 N10 N NRD6 1 -14.019 -36.850 -4.799 +X0E N14 N14 N NRD6 1 -11.650 -37.048 -6.796 +X0E N23 N23 N NRD6 1 -11.570 -33.624 -5.212 +X0E N34 N34 N NRD6 1 -12.323 -34.776 -7.989 +X0E N47 N47 N NH1 0 -14.482 -31.657 -10.143 +X0E N52 N52 N NH1 0 -17.302 -31.530 -9.433 +X0E N59 N59 N NRD6 0 -20.936 -28.007 -10.280 +X0E O51 O51 O O 0 -14.182 -30.068 -8.529 +X0E O55 O55 O O 0 -18.658 -33.321 -8.898 +X0E O62 O62 O O 0 -17.399 -32.325 -7.316 +X0E H1 H1 H H 0 -15.352 -34.438 -8.480 +X0E H2 H2 H H 0 -17.061 -38.446 -6.904 +X0E H3 H3 H H 0 -17.068 -35.476 -9.597 +X0E H4 H4 H H 0 -17.922 -37.472 -8.810 +X0E H5 H5 H H 0 -16.211 -39.239 -4.933 +X0E H6 H6 H H 0 -15.172 -39.920 -2.989 +X0E H7 H7 H H 0 -16.370 -31.158 -3.520 +X0E H8 H8 H H 0 -16.023 -35.008 -4.487 +X0E H9 H9 H H 0 -14.105 -30.851 -3.802 +X0E H10 H10 H H 0 -17.333 -33.230 -3.865 +X0E H11 H11 H H 0 -11.867 -30.923 -3.426 +X0E H12 H12 H H 0 -9.587 -30.804 -3.716 +X0E H13 H13 H H 0 -9.776 -39.797 -8.473 +X0E H14 H14 H H 0 -11.465 -38.229 -5.233 +X0E H15 H15 H H 0 -10.414 -37.919 -9.670 +X0E H16 H16 H H 0 -10.316 -39.947 -6.214 +X0E H17 H17 H H 0 -11.259 -36.117 -10.731 +X0E H18 H18 H H 0 -11.959 -34.091 -11.601 +X0E H19 H19 H H 0 -13.075 -32.958 -7.933 +X0E H20 H20 H H 0 -12.053 -35.706 -3.598 +X0E H21 H21 H H 0 -10.980 -36.324 -1.661 +X0E H22 H22 H H 0 -11.649 -38.232 -0.489 +X0E H23 H23 H H 0 -13.390 -39.516 -1.258 +X0E H24 H24 H H 0 -10.035 -35.244 -6.490 +X0E H25 H25 H H 0 -7.774 -35.192 -6.813 +X0E H26 H26 H H 0 -6.495 -33.460 -5.905 +X0E H27 H27 H H 0 -7.505 -31.799 -4.683 +X0E H28 H28 H H 0 -12.513 -31.255 -9.980 +X0E H29 H29 H H 0 -12.909 -31.924 -11.354 +X0E H30 H30 H H 0 -16.583 -30.075 -8.254 +X0E H31 H31 H H 0 -16.256 -28.416 -9.810 +X0E H32 H32 H H 0 -16.474 -29.405 -11.011 +X0E H33 H33 H H 0 -18.477 -28.280 -8.211 +X0E H34 H34 H H 0 -20.688 -27.665 -8.367 +X0E H35 H35 H H 0 -20.754 -28.470 -12.175 +X0E H36 H36 H H 0 -18.545 -29.112 -12.143 +X0E H37 H37 H H 0 -18.462 -32.866 -11.742 +X0E H38 H38 H H 0 -19.556 -33.961 -12.063 +X0E H39 H39 H H 0 -18.230 -34.362 -11.289 +X0E H40 H40 H H 0 -19.820 -35.361 -9.528 +X0E H41 H41 H H 0 -21.094 -34.785 -10.282 +X0E H42 H42 H H 0 -20.825 -34.403 -8.765 +X0E H43 H43 H H 0 -20.879 -31.969 -9.265 +X0E H44 H44 H H 0 -21.153 -32.230 -10.808 +X0E H45 H45 H H 0 -19.912 -31.355 -10.354 +X0E H46 H46 H H 0 -15.050 -32.148 -10.613 +X0E H47 H47 H H 0 -17.450 -31.667 -10.264 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +X0E C01 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +X0E C02 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +X0E C03 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +X0E C04 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +X0E C05 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +X0E C06 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]){3|C<3>,3|H<1>} +X0E C08 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(C[6a]C[6a]H){2|H<1>,4|C<3>} +X0E C09 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{2|C<3>,3|H<1>} +X0E C11 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(H){1|C<2>,3|C<3>} +X0E C12 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +X0E C13 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X0E C15 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +X0E C16 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +X0E C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +X0E C18 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]){3|C<3>,3|H<1>} +X0E C19 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +X0E C20 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +X0E C21 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(C[6a]C[6a]H){2|H<1>,4|C<3>} +X0E C22 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{2|C<3>,3|H<1>} +X0E C24 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(H){1|C<2>,3|C<3>} +X0E C25 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +X0E C26 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X0E C27 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +X0E C28 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X0E C29 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X0E C30 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +X0E C31 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X0E C32 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X0E C33 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CHHN){1|C<3>,1|H<1>} +X0E C35 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,2|C<3>} +X0E C36 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +X0E C37 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X0E C38 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +X0E C39 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +X0E C40 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +X0E C41 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +X0E C42 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +X0E C43 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +X0E C44 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +X0E C45 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +X0E C46 C(C[6a]C[6a]2)(NCH)(H)2 +X0E C48 C(CCHN)(NCH)(O) +X0E C49 C(CC[6a]HH)(CNO)(NCH)(H) +X0E C50 C(C[6a]C[6a]2)(CCHN)(H)2 +X0E C53 C[6a](C[6a]C[6a]H)2(CCHH){1|N<2>,2|H<1>} +X0E C54 C(NCH)(OC)(O) +X0E C56 C(CH3)3(OC) +X0E C57 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X0E C58 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +X0E C60 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +X0E C61 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X0E C63 C(CCCO)(H)3 +X0E C64 C(CCCO)(H)3 +X0E C65 C(CCCO)(H)3 +X0E N10 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2){1|C<2>,2|H<1>,4|C<3>} +X0E N14 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +X0E N23 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2){1|C<2>,2|H<1>,4|C<3>} +X0E N34 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +X0E N47 N(CC[6a]HH)(CCO)(H) +X0E N52 N(CCCH)(COO)(H) +X0E N59 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +X0E O51 O(CCN) +X0E O55 O(CC3)(CNO) +X0E O62 O(CNO) +X0E H1 H(C[6a]C[6a]2) +X0E H2 H(C[6a]C[6a]2) +X0E H3 H(C[6a]C[6a]2) +X0E H4 H(C[6a]C[6a]2) +X0E H5 H(C[6a]C[6a]2) +X0E H6 H(C[6a]C[6a,6a]C[6a]) +X0E H7 H(C[6a]C[6a]2) +X0E H8 H(C[6a]C[6a]2) +X0E H9 H(C[6a]C[6a]2) +X0E H10 H(C[6a]C[6a]2) +X0E H11 H(C[6a]C[6a]2) +X0E H12 H(C[6a]C[6a,6a]C[6a]) +X0E H13 H(C[6a]C[6a]2) +X0E H14 H(C[6a]C[6a]N[6a]) +X0E H15 H(C[6a]C[6a]2) +X0E H16 H(C[6a]C[6a]2) +X0E H17 H(C[6a]C[6a]2) +X0E H18 H(C[6a]C[6a]2) +X0E H19 H(C[6a]C[6a]N[6a]) +X0E H20 H(C[6a]C[6a,6a]C[6a]) +X0E H21 H(C[6a]C[6a]2) +X0E H22 H(C[6a]C[6a]2) +X0E H23 H(C[6a]C[6a,6a]C[6a]) +X0E H24 H(C[6a]C[6a,6a]C[6a]) +X0E H25 H(C[6a]C[6a]2) +X0E H26 H(C[6a]C[6a]2) +X0E H27 H(C[6a]C[6a,6a]C[6a]) +X0E H28 H(CC[6a]HN) +X0E H29 H(CC[6a]HN) +X0E H30 H(CCCN) +X0E H31 H(CC[6a]CH) +X0E H32 H(CC[6a]CH) +X0E H33 H(C[6a]C[6a]2) +X0E H34 H(C[6a]C[6a]N[6a]) +X0E H35 H(C[6a]C[6a]N[6a]) +X0E H36 H(C[6a]C[6a]2) +X0E H37 H(CCHH) +X0E H38 H(CCHH) +X0E H39 H(CCHH) +X0E H40 H(CCHH) +X0E H41 H(CCHH) +X0E H42 H(CCHH) +X0E H43 H(CCHH) +X0E H44 H(CCHH) +X0E H45 H(CCHH) +X0E H46 H(NCC) +X0E H47 H(NCC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +X0E N34 IR07 SINGLE n 2.09 0.06 2.09 0.06 +X0E C03 IR07 SINGLE n 2.11 0.1 2.11 0.1 +X0E N14 IR07 SINGLE n 2.09 0.06 2.09 0.06 +X0E IR07 N23 SINGLE n 2.09 0.06 2.09 0.06 +X0E IR07 N10 SINGLE n 2.09 0.06 2.09 0.06 +X0E IR07 C15 SINGLE n 2.11 0.1 2.11 0.1 +X0E C60 C61 DOUBLE y 1.382 0.0100 1.382 0.0100 +X0E C60 N59 SINGLE y 1.332 0.0156 1.332 0.0156 +X0E C53 C61 SINGLE y 1.387 0.0100 1.387 0.0100 +X0E C56 C63 SINGLE n 1.512 0.0126 1.512 0.0126 +X0E C35 C36 DOUBLE y 1.382 0.0100 1.382 0.0100 +X0E C33 C36 SINGLE y 1.379 0.0157 1.379 0.0157 +X0E C46 N47 SINGLE n 1.457 0.0115 1.457 0.0115 +X0E C33 C46 SINGLE n 1.510 0.0100 1.510 0.0100 +X0E C48 N47 SINGLE n 1.334 0.0140 1.334 0.0140 +X0E C58 N59 DOUBLE y 1.332 0.0156 1.332 0.0156 +X0E C50 C53 SINGLE n 1.505 0.0100 1.505 0.0100 +X0E C53 C57 DOUBLE y 1.387 0.0100 1.387 0.0100 +X0E C49 C50 SINGLE n 1.536 0.0156 1.536 0.0156 +X0E C56 C65 SINGLE n 1.512 0.0126 1.512 0.0126 +X0E C32 C35 SINGLE y 1.389 0.0100 1.389 0.0100 +X0E C33 C37 DOUBLE y 1.377 0.0187 1.377 0.0187 +X0E C56 C64 SINGLE n 1.512 0.0126 1.512 0.0126 +X0E C56 O55 SINGLE n 1.477 0.0106 1.477 0.0106 +X0E C49 N52 SINGLE n 1.452 0.0100 1.452 0.0100 +X0E C54 N52 SINGLE n 1.345 0.0115 1.345 0.0115 +X0E C48 C49 SINGLE n 1.528 0.0110 1.528 0.0110 +X0E C48 O51 DOUBLE n 1.235 0.0159 1.235 0.0159 +X0E C57 C58 SINGLE y 1.382 0.0100 1.382 0.0100 +X0E C04 C05 SINGLE y 1.376 0.0151 1.376 0.0151 +X0E C01 C04 DOUBLE y 1.372 0.0133 1.372 0.0133 +X0E C32 N34 DOUBLE y 1.345 0.0100 1.345 0.0100 +X0E C29 C32 SINGLE n 1.483 0.0121 1.483 0.0121 +X0E C37 N34 SINGLE y 1.335 0.0100 1.335 0.0100 +X0E C54 O55 SINGLE n 1.341 0.0114 1.341 0.0114 +X0E C54 O62 DOUBLE n 1.217 0.0100 1.217 0.0100 +X0E C02 C05 DOUBLE y 1.385 0.0100 1.385 0.0100 +X0E C01 C03 SINGLE y 1.391 0.0200 1.391 0.0200 +X0E C29 C30 SINGLE y 1.384 0.0155 1.384 0.0155 +X0E C27 C30 DOUBLE y 1.379 0.0146 1.379 0.0146 +X0E C29 N14 DOUBLE y 1.344 0.0153 1.344 0.0153 +X0E C27 C31 SINGLE y 1.373 0.0140 1.373 0.0140 +X0E C02 C06 SINGLE y 1.390 0.0141 1.390 0.0141 +X0E C03 C06 DOUBLE y 1.391 0.0200 1.391 0.0200 +X0E C06 C08 SINGLE n 1.486 0.0100 1.486 0.0100 +X0E C28 N14 SINGLE y 1.341 0.0174 1.341 0.0174 +X0E C42 C43 DOUBLE y 1.364 0.0110 1.364 0.0110 +X0E C43 C44 SINGLE y 1.401 0.0145 1.401 0.0145 +X0E C28 C31 DOUBLE y 1.376 0.0147 1.376 0.0147 +X0E C26 C42 SINGLE y 1.410 0.0138 1.410 0.0138 +X0E C44 C45 DOUBLE y 1.360 0.0112 1.360 0.0112 +X0E C26 N23 DOUBLE y 1.369 0.0100 1.369 0.0100 +X0E C22 C26 SINGLE y 1.418 0.0100 1.418 0.0100 +X0E C21 N23 SINGLE y 1.323 0.0100 1.323 0.0100 +X0E C08 N10 SINGLE y 1.323 0.0100 1.323 0.0100 +X0E C08 C11 DOUBLE y 1.413 0.0100 1.413 0.0100 +X0E C13 N10 DOUBLE y 1.369 0.0100 1.369 0.0100 +X0E C15 C17 DOUBLE y 1.391 0.0200 1.391 0.0200 +X0E C17 C20 SINGLE y 1.372 0.0133 1.372 0.0133 +X0E C22 C45 SINGLE y 1.414 0.0112 1.414 0.0112 +X0E C15 C18 SINGLE y 1.391 0.0200 1.391 0.0200 +X0E C22 C25 DOUBLE y 1.409 0.0100 1.409 0.0100 +X0E C18 C21 SINGLE n 1.486 0.0100 1.486 0.0100 +X0E C21 C24 DOUBLE y 1.413 0.0100 1.413 0.0100 +X0E C11 C12 SINGLE y 1.365 0.0112 1.365 0.0112 +X0E C18 C19 DOUBLE y 1.390 0.0141 1.390 0.0141 +X0E C16 C20 DOUBLE y 1.376 0.0151 1.376 0.0151 +X0E C24 C25 SINGLE y 1.365 0.0112 1.365 0.0112 +X0E C13 C38 SINGLE y 1.410 0.0138 1.410 0.0138 +X0E C09 C13 SINGLE y 1.418 0.0100 1.418 0.0100 +X0E C16 C19 SINGLE y 1.385 0.0100 1.385 0.0100 +X0E C38 C39 DOUBLE y 1.364 0.0110 1.364 0.0110 +X0E C09 C12 DOUBLE y 1.409 0.0100 1.409 0.0100 +X0E C09 C41 SINGLE y 1.414 0.0112 1.414 0.0112 +X0E C39 C40 SINGLE y 1.401 0.0145 1.401 0.0145 +X0E C40 C41 DOUBLE y 1.360 0.0112 1.360 0.0112 +X0E C01 H1 SINGLE n 1.085 0.0150 0.943 0.0200 +X0E C02 H2 SINGLE n 1.085 0.0150 0.944 0.0162 +X0E C04 H3 SINGLE n 1.085 0.0150 0.944 0.0172 +X0E C05 H4 SINGLE n 1.085 0.0150 0.945 0.0183 +X0E C11 H5 SINGLE n 1.085 0.0150 0.944 0.0108 +X0E C12 H6 SINGLE n 1.085 0.0150 0.943 0.0174 +X0E C16 H7 SINGLE n 1.085 0.0150 0.945 0.0183 +X0E C17 H8 SINGLE n 1.085 0.0150 0.943 0.0200 +X0E C19 H9 SINGLE n 1.085 0.0150 0.944 0.0162 +X0E C20 H10 SINGLE n 1.085 0.0150 0.944 0.0172 +X0E C24 H11 SINGLE n 1.085 0.0150 0.944 0.0108 +X0E C25 H12 SINGLE n 1.085 0.0150 0.943 0.0174 +X0E C27 H13 SINGLE n 1.085 0.0150 0.943 0.0195 +X0E C28 H14 SINGLE n 1.085 0.0150 0.944 0.0200 +X0E C30 H15 SINGLE n 1.085 0.0150 0.944 0.0200 +X0E C31 H16 SINGLE n 1.085 0.0150 0.943 0.0187 +X0E C35 H17 SINGLE n 1.085 0.0150 0.944 0.0130 +X0E C36 H18 SINGLE n 1.085 0.0150 0.944 0.0143 +X0E C37 H19 SINGLE n 1.085 0.0150 0.947 0.0200 +X0E C38 H20 SINGLE n 1.085 0.0150 0.944 0.0200 +X0E C39 H21 SINGLE n 1.085 0.0150 0.944 0.0200 +X0E C40 H22 SINGLE n 1.085 0.0150 0.944 0.0200 +X0E C41 H23 SINGLE n 1.085 0.0150 0.941 0.0175 +X0E C42 H24 SINGLE n 1.085 0.0150 0.944 0.0200 +X0E C43 H25 SINGLE n 1.085 0.0150 0.944 0.0200 +X0E C44 H26 SINGLE n 1.085 0.0150 0.944 0.0200 +X0E C45 H27 SINGLE n 1.085 0.0150 0.941 0.0175 +X0E C46 H28 SINGLE n 1.092 0.0100 0.981 0.0141 +X0E C46 H29 SINGLE n 1.092 0.0100 0.981 0.0141 +X0E C49 H30 SINGLE n 1.092 0.0100 0.991 0.0200 +X0E C50 H31 SINGLE n 1.092 0.0100 0.979 0.0110 +X0E C50 H32 SINGLE n 1.092 0.0100 0.979 0.0110 +X0E C57 H33 SINGLE n 1.085 0.0150 0.940 0.0102 +X0E C58 H34 SINGLE n 1.085 0.0150 0.943 0.0157 +X0E C60 H35 SINGLE n 1.085 0.0150 0.943 0.0157 +X0E C61 H36 SINGLE n 1.085 0.0150 0.940 0.0102 +X0E C63 H37 SINGLE n 1.092 0.0100 0.972 0.0176 +X0E C63 H38 SINGLE n 1.092 0.0100 0.972 0.0176 +X0E C63 H39 SINGLE n 1.092 0.0100 0.972 0.0176 +X0E C64 H40 SINGLE n 1.092 0.0100 0.972 0.0176 +X0E C64 H41 SINGLE n 1.092 0.0100 0.972 0.0176 +X0E C64 H42 SINGLE n 1.092 0.0100 0.972 0.0176 +X0E C65 H43 SINGLE n 1.092 0.0100 0.972 0.0176 +X0E C65 H44 SINGLE n 1.092 0.0100 0.972 0.0176 +X0E C65 H45 SINGLE n 1.092 0.0100 0.972 0.0176 +X0E N47 H46 SINGLE n 1.013 0.0120 0.885 0.0200 +X0E N52 H47 SINGLE n 1.013 0.0120 0.874 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +X0E IR07 N34 C32 121.0015 5.0 +X0E IR07 N34 C37 121.0015 5.0 +X0E IR07 C03 C01 119.9520 5.0 +X0E IR07 C03 C06 119.9520 5.0 +X0E IR07 N14 C29 121.2895 5.0 +X0E IR07 N14 C28 121.2895 5.0 +X0E IR07 N23 C26 120.9550 5.0 +X0E IR07 N23 C21 120.9550 5.0 +X0E IR07 N10 C08 120.9550 5.0 +X0E IR07 N10 C13 120.9550 5.0 +X0E IR07 C15 C17 119.9520 5.0 +X0E IR07 C15 C18 119.9520 5.0 +X0E C04 C01 C03 120.096 2.08 +X0E C04 C01 H1 119.262 1.50 +X0E C03 C01 H1 120.641 1.50 +X0E C05 C02 C06 120.102 1.61 +X0E C05 C02 H2 119.774 1.50 +X0E C06 C02 H2 120.124 1.50 +X0E C01 C03 C06 120.096 3.00 +X0E C05 C04 C01 119.321 1.50 +X0E C05 C04 H3 120.072 1.50 +X0E C01 C04 H3 120.606 1.50 +X0E C04 C05 C02 120.288 1.50 +X0E C04 C05 H4 119.917 1.50 +X0E C02 C05 H4 119.795 1.50 +X0E C02 C06 C03 120.096 2.08 +X0E C02 C06 C08 119.896 3.00 +X0E C03 C06 C08 120.007 1.87 +X0E C06 C08 N10 116.684 2.16 +X0E C06 C08 C11 121.089 3.00 +X0E N10 C08 C11 122.226 1.50 +X0E C13 C09 C12 118.794 1.50 +X0E C13 C09 C41 119.051 1.50 +X0E C12 C09 C41 122.155 1.50 +X0E C08 C11 C12 119.095 1.50 +X0E C08 C11 H5 120.419 1.50 +X0E C12 C11 H5 120.486 1.50 +X0E C11 C12 C09 119.612 1.50 +X0E C11 C12 H6 120.340 1.50 +X0E C09 C12 H6 120.048 1.50 +X0E N10 C13 C38 118.527 1.50 +X0E N10 C13 C09 122.182 1.50 +X0E C38 C13 C09 119.291 1.50 +X0E C17 C15 C18 120.096 3.00 +X0E C20 C16 C19 120.288 1.50 +X0E C20 C16 H7 119.917 1.50 +X0E C19 C16 H7 119.795 1.50 +X0E C15 C17 C20 120.096 2.08 +X0E C15 C17 H8 120.641 1.50 +X0E C20 C17 H8 119.262 1.50 +X0E C15 C18 C21 120.007 1.87 +X0E C15 C18 C19 120.096 2.08 +X0E C21 C18 C19 119.896 3.00 +X0E C18 C19 C16 120.102 1.61 +X0E C18 C19 H9 120.124 1.50 +X0E C16 C19 H9 119.774 1.50 +X0E C17 C20 C16 119.321 1.50 +X0E C17 C20 H10 120.606 1.50 +X0E C16 C20 H10 120.072 1.50 +X0E N23 C21 C18 116.684 2.16 +X0E N23 C21 C24 122.226 1.50 +X0E C18 C21 C24 121.089 3.00 +X0E C26 C22 C45 119.051 1.50 +X0E C26 C22 C25 118.794 1.50 +X0E C45 C22 C25 122.155 1.50 +X0E C21 C24 C25 119.095 1.50 +X0E C21 C24 H11 120.419 1.50 +X0E C25 C24 H11 120.486 1.50 +X0E C22 C25 C24 119.612 1.50 +X0E C22 C25 H12 120.048 1.50 +X0E C24 C25 H12 120.340 1.50 +X0E C42 C26 N23 118.527 1.50 +X0E C42 C26 C22 119.291 1.50 +X0E N23 C26 C22 122.182 1.50 +X0E C30 C27 C31 119.277 1.50 +X0E C30 C27 H13 120.268 1.50 +X0E C31 C27 H13 120.455 1.50 +X0E N14 C28 C31 123.665 1.50 +X0E N14 C28 H14 117.868 1.86 +X0E C31 C28 H14 118.470 1.50 +X0E C32 C29 C30 121.334 1.50 +X0E C32 C29 N14 116.581 1.50 +X0E C30 C29 N14 122.085 1.50 +X0E C29 C30 C27 119.060 1.50 +X0E C29 C30 H15 120.367 1.50 +X0E C27 C30 H15 120.573 1.50 +X0E C27 C31 C28 118.494 1.50 +X0E C27 C31 H16 120.818 1.50 +X0E C28 C31 H16 120.683 1.50 +X0E C35 C32 N34 121.995 1.50 +X0E C35 C32 C29 121.379 1.50 +X0E N34 C32 C29 116.626 1.50 +X0E C36 C33 C46 122.157 1.50 +X0E C36 C33 C37 117.015 1.50 +X0E C46 C33 C37 120.828 1.50 +X0E C36 C35 C32 119.243 1.50 +X0E C36 C35 H17 120.391 1.50 +X0E C32 C35 H17 120.366 1.50 +X0E C35 C36 C33 120.688 1.50 +X0E C35 C36 H18 119.496 1.50 +X0E C33 C36 H18 119.815 1.50 +X0E C33 C37 N34 123.061 1.50 +X0E C33 C37 H19 118.500 1.50 +X0E N34 C37 H19 118.439 1.50 +X0E C13 C38 C39 120.245 1.50 +X0E C13 C38 H20 119.624 1.50 +X0E C39 C38 H20 120.128 1.50 +X0E C38 C39 C40 120.745 1.50 +X0E C38 C39 H21 119.546 1.50 +X0E C40 C39 H21 119.708 1.50 +X0E C39 C40 C41 120.348 1.50 +X0E C39 C40 H22 119.812 1.50 +X0E C41 C40 H22 119.842 1.50 +X0E C09 C41 C40 120.320 1.50 +X0E C09 C41 H23 119.930 1.50 +X0E C40 C41 H23 119.750 1.50 +X0E C43 C42 C26 120.245 1.50 +X0E C43 C42 H24 120.128 1.50 +X0E C26 C42 H24 119.624 1.50 +X0E C42 C43 C44 120.745 1.50 +X0E C42 C43 H25 119.546 1.50 +X0E C44 C43 H25 119.708 1.50 +X0E C43 C44 C45 120.348 1.50 +X0E C43 C44 H26 119.812 1.50 +X0E C45 C44 H26 119.842 1.50 +X0E C44 C45 C22 120.320 1.50 +X0E C44 C45 H27 119.750 1.50 +X0E C22 C45 H27 119.930 1.50 +X0E N47 C46 C33 113.441 1.50 +X0E N47 C46 H28 108.941 1.50 +X0E N47 C46 H29 108.941 1.50 +X0E C33 C46 H28 108.985 1.50 +X0E C33 C46 H29 108.985 1.50 +X0E H28 C46 H29 107.905 1.50 +X0E N47 C48 C49 116.987 2.36 +X0E N47 C48 O51 122.574 1.50 +X0E C49 C48 O51 120.438 2.59 +X0E C50 C49 N52 110.577 2.04 +X0E C50 C49 C48 110.202 2.67 +X0E C50 C49 H30 108.342 2.27 +X0E N52 C49 C48 110.807 3.00 +X0E N52 C49 H30 108.667 2.08 +X0E C48 C49 H30 107.790 2.84 +X0E C53 C50 C49 113.470 3.00 +X0E C53 C50 H31 108.859 1.50 +X0E C53 C50 H32 108.859 1.50 +X0E C49 C50 H31 108.697 1.50 +X0E C49 C50 H32 108.697 1.50 +X0E H31 C50 H32 107.843 2.16 +X0E C61 C53 C50 121.652 1.50 +X0E C61 C53 C57 116.697 1.50 +X0E C50 C53 C57 121.652 1.50 +X0E N52 C54 O55 109.945 1.50 +X0E N52 C54 O62 124.509 1.50 +X0E O55 C54 O62 125.546 1.50 +X0E C63 C56 C65 111.556 1.74 +X0E C63 C56 C64 111.556 1.74 +X0E C63 C56 O55 107.310 3.00 +X0E C65 C56 C64 111.556 1.74 +X0E C65 C56 O55 107.310 3.00 +X0E C64 C56 O55 107.310 3.00 +X0E C53 C57 C58 119.668 1.50 +X0E C53 C57 H33 120.118 1.50 +X0E C58 C57 H33 120.215 1.50 +X0E N59 C58 C57 123.609 1.50 +X0E N59 C58 H34 118.027 1.50 +X0E C57 C58 H34 118.365 1.50 +X0E C61 C60 N59 123.609 1.50 +X0E C61 C60 H35 118.365 1.50 +X0E N59 C60 H35 118.027 1.50 +X0E C60 C61 C53 119.668 1.50 +X0E C60 C61 H36 120.215 1.50 +X0E C53 C61 H36 120.118 1.50 +X0E C56 C63 H37 109.498 1.50 +X0E C56 C63 H38 109.498 1.50 +X0E C56 C63 H39 109.498 1.50 +X0E H37 C63 H38 109.423 1.92 +X0E H37 C63 H39 109.423 1.92 +X0E H38 C63 H39 109.423 1.92 +X0E C56 C64 H40 109.498 1.50 +X0E C56 C64 H41 109.498 1.50 +X0E C56 C64 H42 109.498 1.50 +X0E H40 C64 H41 109.423 1.92 +X0E H40 C64 H42 109.423 1.92 +X0E H41 C64 H42 109.423 1.92 +X0E C56 C65 H43 109.498 1.50 +X0E C56 C65 H44 109.498 1.50 +X0E C56 C65 H45 109.498 1.50 +X0E H43 C65 H44 109.423 1.92 +X0E H43 C65 H45 109.423 1.92 +X0E H44 C65 H45 109.423 1.92 +X0E C08 N10 C13 118.090 1.50 +X0E C29 N14 C28 117.421 1.50 +X0E C26 N23 C21 118.090 1.50 +X0E C32 N34 C37 117.997 1.50 +X0E C46 N47 C48 122.336 1.50 +X0E C46 N47 H46 118.348 3.00 +X0E C48 N47 H46 119.316 3.00 +X0E C49 N52 C54 121.290 2.87 +X0E C49 N52 H47 119.229 3.00 +X0E C54 N52 H47 119.481 3.00 +X0E C60 N59 C58 116.751 2.24 +X0E C56 O55 C54 120.869 1.50 +X0E N34 IR07 C03 81.79 5.0 +X0E N34 IR07 N14 81.78 5.0 +X0E N34 IR07 N23 81.78 5.0 +X0E N34 IR07 N10 135.59 5.0 +X0E N34 IR07 C15 135.59 5.0 +X0E C03 IR07 N14 135.59 5.0 +X0E C03 IR07 N23 135.59 5.0 +X0E C03 IR07 N10 81.78 5.0 +X0E C03 IR07 C15 81.78 5.0 +X0E N14 IR07 N23 81.79 5.0 +X0E N14 IR07 N10 81.79 5.0 +X0E N14 IR07 C15 135.58 5.0 +X0E N23 IR07 N10 135.58 5.0 +X0E N23 IR07 C15 81.79 5.0 +X0E N10 IR07 C15 81.79 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +X0E const_0 C04 C01 C03 C06 0.000 0.0 1 +X0E const_1 C03 C01 C04 C05 0.000 0.0 1 +X0E const_2 N10 C13 C38 C39 180.000 0.0 1 +X0E const_3 C38 C13 N10 C08 180.000 0.0 1 +X0E const_4 C18 C15 C17 C20 0.000 0.0 1 +X0E const_5 C17 C15 C18 C21 180.000 0.0 1 +X0E const_6 C20 C16 C19 C18 0.000 0.0 1 +X0E const_7 C19 C16 C20 C17 0.000 0.0 1 +X0E const_8 C15 C17 C20 C16 0.000 0.0 1 +X0E const_9 C15 C18 C19 C16 0.000 0.0 1 +X0E sp2_sp2_1 C15 C18 C21 N23 180.000 5.0 2 +X0E const_10 N23 C21 C24 C25 0.000 0.0 1 +X0E const_11 C18 C21 N23 C26 180.000 0.0 1 +X0E const_12 C26 C22 C25 C24 0.000 0.0 1 +X0E const_13 C45 C22 C26 C42 0.000 0.0 1 +X0E const_14 C26 C22 C45 C44 0.000 0.0 1 +X0E const_15 C21 C24 C25 C22 0.000 0.0 1 +X0E const_16 C06 C02 C05 C04 0.000 0.0 1 +X0E const_17 C05 C02 C06 C03 0.000 0.0 1 +X0E const_18 N23 C26 C42 C43 180.000 0.0 1 +X0E const_19 C42 C26 N23 C21 180.000 0.0 1 +X0E const_20 C31 C27 C30 C29 0.000 0.0 1 +X0E const_21 C30 C27 C31 C28 0.000 0.0 1 +X0E const_22 N14 C28 C31 C27 0.000 0.0 1 +X0E const_23 C31 C28 N14 C29 0.000 0.0 1 +X0E const_24 C32 C29 C30 C27 180.000 0.0 1 +X0E sp2_sp2_2 C30 C29 C32 C35 180.000 5.0 2 +X0E const_25 C32 C29 N14 C28 180.000 0.0 1 +X0E const_26 N34 C32 C35 C36 0.000 0.0 1 +X0E const_27 C35 C32 N34 C37 0.000 0.0 1 +X0E const_28 C46 C33 C36 C35 180.000 0.0 1 +X0E const_29 C46 C33 C37 N34 180.000 0.0 1 +X0E sp2_sp3_1 C36 C33 C46 N47 -90.000 20.0 6 +X0E const_30 C32 C35 C36 C33 0.000 0.0 1 +X0E const_31 C01 C03 C06 C02 0.000 0.0 1 +X0E const_32 C33 C37 N34 C32 0.000 0.0 1 +X0E const_33 C13 C38 C39 C40 0.000 0.0 1 +X0E const_34 C38 C39 C40 C41 0.000 0.0 1 +X0E const_35 C39 C40 C41 C09 0.000 0.0 1 +X0E const_36 C26 C42 C43 C44 0.000 0.0 1 +X0E const_37 C42 C43 C44 C45 0.000 0.0 1 +X0E const_38 C43 C44 C45 C22 0.000 0.0 1 +X0E const_39 C01 C04 C05 C02 0.000 0.0 1 +X0E sp2_sp3_2 C48 N47 C46 C33 120.000 20.0 6 +X0E sp2_sp3_3 N47 C48 C49 C50 0.000 20.0 6 +X0E sp2_sp2_3 C49 C48 N47 C46 180.000 5.0 2 +X0E sp3_sp3_1 N52 C49 C50 C53 180.000 10.0 3 +X0E sp2_sp3_4 C54 N52 C49 C50 0.000 20.0 6 +X0E sp2_sp3_5 C61 C53 C50 C49 -90.000 20.0 6 +X0E const_40 C50 C53 C57 C58 180.000 0.0 1 +X0E const_41 C50 C53 C61 C60 180.000 0.0 1 +X0E sp2_sp2_4 O55 C54 N52 C49 180.000 5.0 2 +X0E sp2_sp2_5 N52 C54 O55 C56 180.000 5.0 2 +X0E sp3_sp3_2 C65 C56 C63 H37 60.000 10.0 3 +X0E sp3_sp3_3 C63 C56 C64 H40 60.000 10.0 3 +X0E sp3_sp3_4 C63 C56 C65 H43 180.000 10.0 3 +X0E sp2_sp3_6 C63 C56 O55 C54 180.000 20.0 3 +X0E const_42 C53 C57 C58 N59 0.000 0.0 1 +X0E const_43 C57 C58 N59 C60 0.000 0.0 1 +X0E const_44 N59 C60 C61 C53 0.000 0.0 1 +X0E const_45 C61 C60 N59 C58 0.000 0.0 1 +X0E sp2_sp2_6 C02 C06 C08 N10 0.000 5.0 2 +X0E const_46 C06 C08 N10 C13 180.000 0.0 1 +X0E const_47 C06 C08 C11 C12 180.000 0.0 1 +X0E const_48 C12 C09 C13 N10 0.000 0.0 1 +X0E const_49 C13 C09 C41 C40 0.000 0.0 1 +X0E const_50 C13 C09 C12 C11 0.000 0.0 1 +X0E const_51 C08 C11 C12 C09 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +X0E chir_1 C49 N52 C48 C50 negative +X0E chir_2 C56 O55 C63 C65 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +X0E plan-14 IR07 0.060 +X0E plan-14 N34 0.060 +X0E plan-14 C32 0.060 +X0E plan-14 C37 0.060 +X0E plan-15 IR07 0.060 +X0E plan-15 C03 0.060 +X0E plan-15 C01 0.060 +X0E plan-15 C06 0.060 +X0E plan-16 IR07 0.060 +X0E plan-16 N14 0.060 +X0E plan-16 C29 0.060 +X0E plan-16 C28 0.060 +X0E plan-17 IR07 0.060 +X0E plan-17 N23 0.060 +X0E plan-17 C26 0.060 +X0E plan-17 C21 0.060 +X0E plan-18 IR07 0.060 +X0E plan-18 N10 0.060 +X0E plan-18 C08 0.060 +X0E plan-18 C13 0.060 +X0E plan-19 IR07 0.060 +X0E plan-19 C15 0.060 +X0E plan-19 C17 0.060 +X0E plan-19 C18 0.060 +X0E plan-1 C01 0.020 +X0E plan-1 C02 0.020 +X0E plan-1 C03 0.020 +X0E plan-1 C04 0.020 +X0E plan-1 C05 0.020 +X0E plan-1 C06 0.020 +X0E plan-1 C08 0.020 +X0E plan-1 H1 0.020 +X0E plan-1 H2 0.020 +X0E plan-1 H3 0.020 +X0E plan-1 H4 0.020 +X0E plan-2 C09 0.020 +X0E plan-2 C12 0.020 +X0E plan-2 C13 0.020 +X0E plan-2 C38 0.020 +X0E plan-2 C39 0.020 +X0E plan-2 C40 0.020 +X0E plan-2 C41 0.020 +X0E plan-2 H20 0.020 +X0E plan-2 H21 0.020 +X0E plan-2 H22 0.020 +X0E plan-2 H23 0.020 +X0E plan-2 N10 0.020 +X0E plan-3 C06 0.020 +X0E plan-3 C08 0.020 +X0E plan-3 C09 0.020 +X0E plan-3 C11 0.020 +X0E plan-3 C12 0.020 +X0E plan-3 C13 0.020 +X0E plan-3 C38 0.020 +X0E plan-3 C41 0.020 +X0E plan-3 H5 0.020 +X0E plan-3 H6 0.020 +X0E plan-3 N10 0.020 +X0E plan-4 C15 0.020 +X0E plan-4 C16 0.020 +X0E plan-4 C17 0.020 +X0E plan-4 C18 0.020 +X0E plan-4 C19 0.020 +X0E plan-4 C20 0.020 +X0E plan-4 C21 0.020 +X0E plan-4 H10 0.020 +X0E plan-4 H7 0.020 +X0E plan-4 H8 0.020 +X0E plan-4 H9 0.020 +X0E plan-5 C18 0.020 +X0E plan-5 C21 0.020 +X0E plan-5 C22 0.020 +X0E plan-5 C24 0.020 +X0E plan-5 C25 0.020 +X0E plan-5 C26 0.020 +X0E plan-5 C42 0.020 +X0E plan-5 C45 0.020 +X0E plan-5 H11 0.020 +X0E plan-5 H12 0.020 +X0E plan-5 N23 0.020 +X0E plan-6 C22 0.020 +X0E plan-6 C25 0.020 +X0E plan-6 C26 0.020 +X0E plan-6 C42 0.020 +X0E plan-6 C43 0.020 +X0E plan-6 C44 0.020 +X0E plan-6 C45 0.020 +X0E plan-6 H24 0.020 +X0E plan-6 H25 0.020 +X0E plan-6 H26 0.020 +X0E plan-6 H27 0.020 +X0E plan-6 N23 0.020 +X0E plan-7 C27 0.020 +X0E plan-7 C28 0.020 +X0E plan-7 C29 0.020 +X0E plan-7 C30 0.020 +X0E plan-7 C31 0.020 +X0E plan-7 C32 0.020 +X0E plan-7 H13 0.020 +X0E plan-7 H14 0.020 +X0E plan-7 H15 0.020 +X0E plan-7 H16 0.020 +X0E plan-7 N14 0.020 +X0E plan-8 C29 0.020 +X0E plan-8 C32 0.020 +X0E plan-8 C33 0.020 +X0E plan-8 C35 0.020 +X0E plan-8 C36 0.020 +X0E plan-8 C37 0.020 +X0E plan-8 C46 0.020 +X0E plan-8 H17 0.020 +X0E plan-8 H18 0.020 +X0E plan-8 H19 0.020 +X0E plan-8 N34 0.020 +X0E plan-9 C50 0.020 +X0E plan-9 C53 0.020 +X0E plan-9 C57 0.020 +X0E plan-9 C58 0.020 +X0E plan-9 C60 0.020 +X0E plan-9 C61 0.020 +X0E plan-9 H33 0.020 +X0E plan-9 H34 0.020 +X0E plan-9 H35 0.020 +X0E plan-9 H36 0.020 +X0E plan-9 N59 0.020 +X0E plan-10 C48 0.020 +X0E plan-10 C49 0.020 +X0E plan-10 N47 0.020 +X0E plan-10 O51 0.020 +X0E plan-11 C54 0.020 +X0E plan-11 N52 0.020 +X0E plan-11 O55 0.020 +X0E plan-11 O62 0.020 +X0E plan-12 C46 0.020 +X0E plan-12 C48 0.020 +X0E plan-12 H46 0.020 +X0E plan-12 N47 0.020 +X0E plan-13 C49 0.020 +X0E plan-13 C54 0.020 +X0E plan-13 H47 0.020 +X0E plan-13 N52 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +X0E ring-1 C01 YES +X0E ring-1 C02 YES +X0E ring-1 C03 YES +X0E ring-1 C04 YES +X0E ring-1 C05 YES +X0E ring-1 C06 YES +X0E ring-2 C09 YES +X0E ring-2 C13 YES +X0E ring-2 C38 YES +X0E ring-2 C39 YES +X0E ring-2 C40 YES +X0E ring-2 C41 YES +X0E ring-3 C08 YES +X0E ring-3 C09 YES +X0E ring-3 C11 YES +X0E ring-3 C12 YES +X0E ring-3 C13 YES +X0E ring-3 N10 YES +X0E ring-4 C15 YES +X0E ring-4 C16 YES +X0E ring-4 C17 YES +X0E ring-4 C18 YES +X0E ring-4 C19 YES +X0E ring-4 C20 YES +X0E ring-5 C21 YES +X0E ring-5 C22 YES +X0E ring-5 C24 YES +X0E ring-5 C25 YES +X0E ring-5 C26 YES +X0E ring-5 N23 YES +X0E ring-6 C22 YES +X0E ring-6 C26 YES +X0E ring-6 C42 YES +X0E ring-6 C43 YES +X0E ring-6 C44 YES +X0E ring-6 C45 YES +X0E ring-7 C27 YES +X0E ring-7 C28 YES +X0E ring-7 C29 YES +X0E ring-7 C30 YES +X0E ring-7 C31 YES +X0E ring-7 N14 YES +X0E ring-8 C32 YES +X0E ring-8 C33 YES +X0E ring-8 C35 YES +X0E ring-8 C36 YES +X0E ring-8 C37 YES +X0E ring-8 N34 YES +X0E ring-9 C53 YES +X0E ring-9 C57 YES +X0E ring-9 C58 YES +X0E ring-9 C60 YES +X0E ring-9 C61 YES +X0E ring-9 N59 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +X0E acedrg 311 'dictionary generator' +X0E 'acedrg_database' 12 'data source' +X0E rdkit 2019.09.1 'Chemoinformatics tool' +X0E servalcat 0.4.93 'optimization tool' +X0E metalCoord 0.1.63 'metal coordination analysis' diff --git a/x/X1C.cif b/x/X1C.cif new file mode 100644 index 000000000..cd2ccd841 --- /dev/null +++ b/x/X1C.cif @@ -0,0 +1,810 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +X1C X1C . NON-POLYMER 94 56 . + +data_comp_X1C +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +X1C IR07 IR07 IR IR 2.00 -10.741 -33.583 -8.421 +X1C C01 C01 C CR16 0 -8.037 -34.953 -8.059 +X1C C02 C02 C CR16 0 -9.102 -36.899 -6.433 +X1C C03 C03 C CR6 -1 -9.386 -34.887 -7.688 +X1C C04 C04 C CR16 0 -7.242 -35.980 -7.627 +X1C C05 C05 C CR16 0 -7.773 -36.949 -6.815 +X1C C06 C06 C CR6 0 -9.936 -35.854 -6.858 +X1C C08 C08 C CR6 0 -11.382 -35.712 -6.509 +X1C C09 C09 C CR66 0 -14.048 -35.353 -5.916 +X1C C11 C11 C CR16 0 -12.039 -36.597 -5.613 +X1C C12 C12 C CR16 0 -13.357 -36.421 -5.327 +X1C C13 C13 C CR66 0 -13.340 -34.501 -6.801 +X1C C15 C15 C CR6 -1 -10.204 -32.337 -6.925 +X1C C16 C16 C CR16 0 -9.433 -30.433 -5.077 +X1C C17 C17 C CR16 0 -10.754 -32.314 -5.636 +X1C C18 C18 C CR6 0 -9.252 -31.397 -7.296 +X1C C19 C19 C CR16 0 -8.874 -30.438 -6.344 +X1C C20 C20 C CR16 0 -10.370 -31.368 -4.724 +X1C C21 C21 C CR6 0 -8.708 -31.485 -8.685 +X1C C22 C22 C CR66 0 -7.764 -31.732 -11.261 +X1C C24 C24 C CR16 0 -7.732 -30.579 -9.177 +X1C C25 C25 C CR16 0 -7.270 -30.700 -10.451 +X1C C26 C26 C CR66 0 -8.739 -32.606 -10.717 +X1C C27 C27 C CR16 0 -13.119 -36.423 -11.740 +X1C C28 C28 C CR16 0 -11.627 -36.208 -9.930 +X1C C29 C29 C CR6 0 -12.612 -34.296 -10.756 +X1C C30 C30 C CR16 0 -13.299 -35.058 -11.707 +X1C C31 C31 C CR16 0 -12.271 -37.010 -10.840 +X1C C32 C32 C CR6 0 -12.731 -32.812 -10.631 +X1C C33 C33 C CR6 0 -12.829 -30.088 -10.237 +X1C C35 C35 C CR16 0 -13.555 -32.027 -11.435 +X1C C36 C36 C CR16 0 -13.592 -30.664 -11.225 +X1C C37 C37 C CR16 0 -12.040 -30.935 -9.478 +X1C C38 C38 C CH2 0 -12.857 -28.598 -9.979 +X1C C39 C39 C CR16 0 -14.043 -33.429 -7.388 +X1C C40 C40 C CR16 0 -15.361 -33.218 -7.107 +X1C C41 C41 C CR16 0 -16.053 -34.063 -6.235 +X1C C42 C42 C CR16 0 -15.416 -35.111 -5.652 +X1C C43 C43 C CR16 0 -9.229 -33.641 -11.539 +X1C C44 C44 C CR16 0 -8.773 -33.796 -12.816 +X1C C45 C45 C CR16 0 -7.812 -32.930 -13.346 +X1C C46 C46 C CR16 0 -7.318 -31.916 -12.590 +X1C C48 C48 C C 0 -15.181 -27.709 -10.157 +X1C C49 C49 C CH2 0 -16.477 -27.449 -9.413 +X1C C50 C50 C CH2 0 -17.411 -28.666 -9.359 +X1C C51 C51 C CR6 0 -18.855 -28.376 -9.709 +X1C C53 C53 C CR16 0 -19.306 -28.396 -11.022 +X1C C54 C54 C CR16 0 -20.633 -28.125 -11.297 +X1C C56 C56 C CR16 0 -21.105 -27.818 -9.101 +X1C C57 C57 C CR16 0 -19.797 -28.075 -8.735 +X1C N10 N10 N NRD6 1 -12.008 -34.693 -7.098 +X1C N14 N14 N NRD6 1 -11.778 -34.872 -9.866 +X1C N23 N23 N NRD6 1 -9.214 -32.467 -9.431 +X1C N34 N34 N NRD6 1 -11.981 -32.260 -9.658 +X1C N47 N47 N NH1 0 -14.136 -28.139 -9.439 +X1C N55 N55 N NRD6 0 -21.536 -27.837 -10.361 +X1C O52 O52 O O 0 -15.132 -27.561 -11.388 +X1C H1 H1 H H 0 -7.660 -34.299 -8.614 +X1C H2 H2 H H 0 -9.438 -37.579 -5.875 +X1C H3 H3 H H 0 -6.334 -36.024 -7.882 +X1C H4 H4 H H 0 -7.227 -37.659 -6.514 +X1C H5 H5 H H 0 -11.571 -37.313 -5.216 +X1C H6 H6 H H 0 -13.800 -37.003 -4.731 +X1C H7 H7 H H 0 -9.164 -29.779 -4.451 +X1C H8 H8 H H 0 -11.396 -32.945 -5.377 +X1C H9 H9 H H 0 -8.233 -29.783 -6.557 +X1C H10 H10 H H 0 -10.745 -31.356 -3.858 +X1C H11 H11 H H 0 -7.399 -29.887 -8.630 +X1C H12 H12 H H 0 -6.617 -30.106 -10.783 +X1C H13 H13 H H 0 -13.576 -36.947 -12.377 +X1C H14 H14 H H 0 -11.046 -36.616 -9.315 +X1C H15 H15 H H 0 -13.880 -34.649 -12.324 +X1C H16 H16 H H 0 -12.133 -37.943 -10.843 +X1C H17 H17 H H 0 -14.082 -32.411 -12.116 +X1C H18 H18 H H 0 -14.147 -30.125 -11.765 +X1C H19 H19 H H 0 -11.513 -30.555 -8.794 +X1C H20 H20 H H 0 -12.673 -28.127 -10.819 +X1C H21 H21 H H 0 -12.146 -28.363 -9.345 +X1C H22 H22 H H 0 -13.602 -32.854 -7.958 +X1C H23 H23 H H 0 -15.811 -32.493 -7.510 +X1C H24 H24 H H 0 -16.966 -33.906 -6.052 +X1C H25 H25 H H 0 -15.887 -35.675 -5.063 +X1C H26 H26 H H 0 -9.856 -34.230 -11.205 +X1C H27 H27 H H 0 -9.113 -34.497 -13.348 +X1C H28 H28 H H 0 -7.508 -33.049 -14.232 +X1C H29 H29 H H 0 -6.669 -31.338 -12.951 +X1C H30 H30 H H 0 -16.938 -26.715 -9.851 +X1C H31 H31 H H 0 -16.269 -27.172 -8.506 +X1C H32 H32 H H 0 -17.070 -29.355 -9.972 +X1C H33 H33 H H 0 -17.372 -29.046 -8.454 +X1C H34 H34 H H 0 -18.710 -28.593 -11.722 +X1C H35 H35 H H 0 -20.918 -28.144 -12.195 +X1C H36 H36 H H 0 -21.728 -27.616 -8.423 +X1C H37 H37 H H 0 -19.546 -28.049 -7.830 +X1C H38 H38 H H 0 -14.192 -28.156 -8.552 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +X1C C01 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +X1C C02 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +X1C C03 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +X1C C04 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +X1C C05 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +X1C C06 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]){3|C<3>,3|H<1>} +X1C C08 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(C[6a]C[6a]H){2|H<1>,4|C<3>} +X1C C09 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{2|C<3>,3|H<1>} +X1C C11 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(H){1|C<2>,3|C<3>} +X1C C12 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +X1C C13 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X1C C15 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +X1C C16 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +X1C C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +X1C C18 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]){3|C<3>,3|H<1>} +X1C C19 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +X1C C20 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +X1C C21 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(C[6a]C[6a]H){2|H<1>,4|C<3>} +X1C C22 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{2|C<3>,3|H<1>} +X1C C24 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(H){1|C<2>,3|C<3>} +X1C C25 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +X1C C26 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X1C C27 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +X1C C28 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X1C C29 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X1C C30 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +X1C C31 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X1C C32 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X1C C33 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CHHN){1|C<3>,1|H<1>} +X1C C35 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,2|C<3>} +X1C C36 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +X1C C37 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X1C C38 C(C[6a]C[6a]2)(NCH)(H)2 +X1C C39 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +X1C C40 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +X1C C41 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +X1C C42 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +X1C C43 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +X1C C44 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +X1C C45 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +X1C C46 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +X1C C48 C(CCHH)(NCH)(O) +X1C C49 C(CC[6a]HH)(CNO)(H)2 +X1C C50 C(C[6a]C[6a]2)(CCHH)(H)2 +X1C C51 C[6a](C[6a]C[6a]H)2(CCHH){1|N<2>,2|H<1>} +X1C C53 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X1C C54 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +X1C C56 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +X1C C57 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X1C N10 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2){1|C<2>,2|H<1>,4|C<3>} +X1C N14 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +X1C N23 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2){1|C<2>,2|H<1>,4|C<3>} +X1C N34 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +X1C N47 N(CC[6a]HH)(CCO)(H) +X1C N55 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +X1C O52 O(CCN) +X1C H1 H(C[6a]C[6a]2) +X1C H2 H(C[6a]C[6a]2) +X1C H3 H(C[6a]C[6a]2) +X1C H4 H(C[6a]C[6a]2) +X1C H5 H(C[6a]C[6a]2) +X1C H6 H(C[6a]C[6a,6a]C[6a]) +X1C H7 H(C[6a]C[6a]2) +X1C H8 H(C[6a]C[6a]2) +X1C H9 H(C[6a]C[6a]2) +X1C H10 H(C[6a]C[6a]2) +X1C H11 H(C[6a]C[6a]2) +X1C H12 H(C[6a]C[6a,6a]C[6a]) +X1C H13 H(C[6a]C[6a]2) +X1C H14 H(C[6a]C[6a]N[6a]) +X1C H15 H(C[6a]C[6a]2) +X1C H16 H(C[6a]C[6a]2) +X1C H17 H(C[6a]C[6a]2) +X1C H18 H(C[6a]C[6a]2) +X1C H19 H(C[6a]C[6a]N[6a]) +X1C H20 H(CC[6a]HN) +X1C H21 H(CC[6a]HN) +X1C H22 H(C[6a]C[6a,6a]C[6a]) +X1C H23 H(C[6a]C[6a]2) +X1C H24 H(C[6a]C[6a]2) +X1C H25 H(C[6a]C[6a,6a]C[6a]) +X1C H26 H(C[6a]C[6a,6a]C[6a]) +X1C H27 H(C[6a]C[6a]2) +X1C H28 H(C[6a]C[6a]2) +X1C H29 H(C[6a]C[6a,6a]C[6a]) +X1C H30 H(CCCH) +X1C H31 H(CCCH) +X1C H32 H(CC[6a]CH) +X1C H33 H(CC[6a]CH) +X1C H34 H(C[6a]C[6a]2) +X1C H35 H(C[6a]C[6a]N[6a]) +X1C H36 H(C[6a]C[6a]N[6a]) +X1C H37 H(C[6a]C[6a]2) +X1C H38 H(NCC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +X1C N14 IR07 SINGLE n 2.15 0.03 2.15 0.03 +X1C N34 IR07 SINGLE n 2.15 0.03 2.15 0.03 +X1C N23 IR07 SINGLE n 2.04 0.03 2.04 0.03 +X1C IR07 C03 SINGLE n 2.01 0.02 2.01 0.02 +X1C IR07 N10 SINGLE n 2.04 0.03 2.04 0.03 +X1C IR07 C15 SINGLE n 2.01 0.02 2.01 0.02 +X1C C44 C45 DOUBLE y 1.401 0.0145 1.401 0.0145 +X1C C45 C46 SINGLE y 1.360 0.0112 1.360 0.0112 +X1C C43 C44 SINGLE y 1.364 0.0110 1.364 0.0110 +X1C C22 C46 DOUBLE y 1.414 0.0112 1.414 0.0112 +X1C C26 C43 DOUBLE y 1.410 0.0138 1.410 0.0138 +X1C C27 C30 DOUBLE y 1.379 0.0146 1.379 0.0146 +X1C C29 C30 SINGLE y 1.384 0.0155 1.384 0.0155 +X1C C35 C36 DOUBLE y 1.382 0.0100 1.382 0.0100 +X1C C32 C35 SINGLE y 1.389 0.0100 1.389 0.0100 +X1C C27 C31 SINGLE y 1.373 0.0140 1.373 0.0140 +X1C C33 C36 SINGLE y 1.379 0.0157 1.379 0.0157 +X1C C53 C54 DOUBLE y 1.382 0.0100 1.382 0.0100 +X1C C54 N55 SINGLE y 1.332 0.0156 1.332 0.0156 +X1C C51 C53 SINGLE y 1.387 0.0100 1.387 0.0100 +X1C C22 C26 SINGLE y 1.418 0.0100 1.418 0.0100 +X1C C22 C25 SINGLE y 1.409 0.0100 1.409 0.0100 +X1C C48 O52 DOUBLE n 1.234 0.0183 1.234 0.0183 +X1C C29 C32 SINGLE n 1.483 0.0121 1.483 0.0121 +X1C C29 N14 DOUBLE y 1.344 0.0153 1.344 0.0153 +X1C C26 N23 SINGLE y 1.369 0.0100 1.369 0.0100 +X1C C32 N34 DOUBLE y 1.345 0.0100 1.345 0.0100 +X1C C28 C31 DOUBLE y 1.376 0.0147 1.376 0.0147 +X1C C33 C38 SINGLE n 1.510 0.0100 1.510 0.0100 +X1C C33 C37 DOUBLE y 1.377 0.0187 1.377 0.0187 +X1C C24 C25 DOUBLE y 1.365 0.0112 1.365 0.0112 +X1C C56 N55 DOUBLE y 1.332 0.0156 1.332 0.0156 +X1C C38 N47 SINGLE n 1.457 0.0115 1.457 0.0115 +X1C C50 C51 SINGLE n 1.511 0.0110 1.511 0.0110 +X1C C51 C57 DOUBLE y 1.387 0.0100 1.387 0.0100 +X1C C28 N14 SINGLE y 1.341 0.0174 1.341 0.0174 +X1C C37 N34 SINGLE y 1.335 0.0100 1.335 0.0100 +X1C C48 N47 SINGLE n 1.330 0.0100 1.330 0.0100 +X1C C48 C49 SINGLE n 1.513 0.0100 1.513 0.0100 +X1C C49 C50 SINGLE n 1.525 0.0186 1.525 0.0186 +X1C C21 N23 DOUBLE y 1.323 0.0100 1.323 0.0100 +X1C C56 C57 SINGLE y 1.382 0.0100 1.382 0.0100 +X1C C21 C24 SINGLE y 1.413 0.0100 1.413 0.0100 +X1C C18 C21 SINGLE n 1.486 0.0100 1.486 0.0100 +X1C C01 C04 DOUBLE y 1.372 0.0133 1.372 0.0133 +X1C C01 C03 SINGLE y 1.391 0.0200 1.391 0.0200 +X1C C04 C05 SINGLE y 1.376 0.0151 1.376 0.0151 +X1C C03 C06 DOUBLE y 1.391 0.0200 1.391 0.0200 +X1C C39 C40 DOUBLE y 1.364 0.0110 1.364 0.0110 +X1C C13 C39 SINGLE y 1.410 0.0138 1.410 0.0138 +X1C C02 C05 DOUBLE y 1.385 0.0100 1.385 0.0100 +X1C C13 N10 DOUBLE y 1.369 0.0100 1.369 0.0100 +X1C C08 N10 SINGLE y 1.323 0.0100 1.323 0.0100 +X1C C15 C18 DOUBLE y 1.391 0.0200 1.391 0.0200 +X1C C18 C19 SINGLE y 1.390 0.0141 1.390 0.0141 +X1C C02 C06 SINGLE y 1.390 0.0141 1.390 0.0141 +X1C C06 C08 SINGLE n 1.486 0.0100 1.486 0.0100 +X1C C40 C41 SINGLE y 1.401 0.0145 1.401 0.0145 +X1C C15 C17 SINGLE y 1.391 0.0200 1.391 0.0200 +X1C C09 C13 SINGLE y 1.418 0.0100 1.418 0.0100 +X1C C08 C11 DOUBLE y 1.413 0.0100 1.413 0.0100 +X1C C16 C19 DOUBLE y 1.385 0.0100 1.385 0.0100 +X1C C41 C42 DOUBLE y 1.360 0.0112 1.360 0.0112 +X1C C09 C42 SINGLE y 1.414 0.0112 1.414 0.0112 +X1C C09 C12 DOUBLE y 1.409 0.0100 1.409 0.0100 +X1C C11 C12 SINGLE y 1.365 0.0112 1.365 0.0112 +X1C C17 C20 DOUBLE y 1.372 0.0133 1.372 0.0133 +X1C C16 C20 SINGLE y 1.376 0.0151 1.376 0.0151 +X1C C01 H1 SINGLE n 1.085 0.0150 0.943 0.0200 +X1C C02 H2 SINGLE n 1.085 0.0150 0.944 0.0162 +X1C C04 H3 SINGLE n 1.085 0.0150 0.944 0.0172 +X1C C05 H4 SINGLE n 1.085 0.0150 0.945 0.0183 +X1C C11 H5 SINGLE n 1.085 0.0150 0.944 0.0108 +X1C C12 H6 SINGLE n 1.085 0.0150 0.943 0.0174 +X1C C16 H7 SINGLE n 1.085 0.0150 0.945 0.0183 +X1C C17 H8 SINGLE n 1.085 0.0150 0.943 0.0200 +X1C C19 H9 SINGLE n 1.085 0.0150 0.944 0.0162 +X1C C20 H10 SINGLE n 1.085 0.0150 0.944 0.0172 +X1C C24 H11 SINGLE n 1.085 0.0150 0.944 0.0108 +X1C C25 H12 SINGLE n 1.085 0.0150 0.943 0.0174 +X1C C27 H13 SINGLE n 1.085 0.0150 0.943 0.0195 +X1C C28 H14 SINGLE n 1.085 0.0150 0.944 0.0200 +X1C C30 H15 SINGLE n 1.085 0.0150 0.944 0.0200 +X1C C31 H16 SINGLE n 1.085 0.0150 0.943 0.0187 +X1C C35 H17 SINGLE n 1.085 0.0150 0.944 0.0130 +X1C C36 H18 SINGLE n 1.085 0.0150 0.944 0.0143 +X1C C37 H19 SINGLE n 1.085 0.0150 0.947 0.0200 +X1C C38 H20 SINGLE n 1.092 0.0100 0.981 0.0141 +X1C C38 H21 SINGLE n 1.092 0.0100 0.981 0.0141 +X1C C39 H22 SINGLE n 1.085 0.0150 0.944 0.0200 +X1C C40 H23 SINGLE n 1.085 0.0150 0.944 0.0200 +X1C C41 H24 SINGLE n 1.085 0.0150 0.944 0.0200 +X1C C42 H25 SINGLE n 1.085 0.0150 0.941 0.0175 +X1C C43 H26 SINGLE n 1.085 0.0150 0.944 0.0200 +X1C C44 H27 SINGLE n 1.085 0.0150 0.944 0.0200 +X1C C45 H28 SINGLE n 1.085 0.0150 0.944 0.0200 +X1C C46 H29 SINGLE n 1.085 0.0150 0.941 0.0175 +X1C C49 H30 SINGLE n 1.092 0.0100 0.971 0.0178 +X1C C49 H31 SINGLE n 1.092 0.0100 0.971 0.0178 +X1C C50 H32 SINGLE n 1.092 0.0100 0.982 0.0162 +X1C C50 H33 SINGLE n 1.092 0.0100 0.982 0.0162 +X1C C53 H34 SINGLE n 1.085 0.0150 0.940 0.0102 +X1C C54 H35 SINGLE n 1.085 0.0150 0.943 0.0157 +X1C C56 H36 SINGLE n 1.085 0.0150 0.943 0.0157 +X1C C57 H37 SINGLE n 1.085 0.0150 0.940 0.0102 +X1C N47 H38 SINGLE n 1.013 0.0120 0.885 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +X1C IR07 N14 C29 121.2895 5.0 +X1C IR07 N14 C28 121.2895 5.0 +X1C IR07 N34 C32 121.0015 5.0 +X1C IR07 N34 C37 121.0015 5.0 +X1C IR07 N23 C26 120.9550 5.0 +X1C IR07 N23 C21 120.9550 5.0 +X1C IR07 C03 C01 119.9520 5.0 +X1C IR07 C03 C06 119.9520 5.0 +X1C IR07 N10 C13 120.9550 5.0 +X1C IR07 N10 C08 120.9550 5.0 +X1C IR07 C15 C18 119.9520 5.0 +X1C IR07 C15 C17 119.9520 5.0 +X1C C04 C01 C03 120.096 2.08 +X1C C04 C01 H1 119.262 1.50 +X1C C03 C01 H1 120.641 1.50 +X1C C05 C02 C06 120.102 1.61 +X1C C05 C02 H2 119.774 1.50 +X1C C06 C02 H2 120.124 1.50 +X1C C01 C03 C06 120.096 3.00 +X1C C01 C04 C05 119.321 1.50 +X1C C01 C04 H3 120.606 1.50 +X1C C05 C04 H3 120.072 1.50 +X1C C04 C05 C02 120.288 1.50 +X1C C04 C05 H4 119.917 1.50 +X1C C02 C05 H4 119.795 1.50 +X1C C03 C06 C02 120.096 2.08 +X1C C03 C06 C08 120.007 1.87 +X1C C02 C06 C08 119.896 3.00 +X1C N10 C08 C06 116.684 2.16 +X1C N10 C08 C11 122.226 1.50 +X1C C06 C08 C11 121.089 3.00 +X1C C13 C09 C42 119.051 1.50 +X1C C13 C09 C12 118.794 1.50 +X1C C42 C09 C12 122.155 1.50 +X1C C08 C11 C12 119.095 1.50 +X1C C08 C11 H5 120.419 1.50 +X1C C12 C11 H5 120.486 1.50 +X1C C09 C12 C11 119.612 1.50 +X1C C09 C12 H6 120.048 1.50 +X1C C11 C12 H6 120.340 1.50 +X1C C39 C13 N10 118.527 1.50 +X1C C39 C13 C09 119.291 1.50 +X1C N10 C13 C09 122.182 1.50 +X1C C18 C15 C17 120.096 3.00 +X1C C19 C16 C20 120.288 1.50 +X1C C19 C16 H7 119.795 1.50 +X1C C20 C16 H7 119.917 1.50 +X1C C15 C17 C20 120.096 2.08 +X1C C15 C17 H8 120.641 1.50 +X1C C20 C17 H8 119.262 1.50 +X1C C21 C18 C15 120.007 1.87 +X1C C21 C18 C19 119.896 3.00 +X1C C15 C18 C19 120.096 2.08 +X1C C18 C19 C16 120.102 1.61 +X1C C18 C19 H9 120.124 1.50 +X1C C16 C19 H9 119.774 1.50 +X1C C17 C20 C16 119.321 1.50 +X1C C17 C20 H10 120.606 1.50 +X1C C16 C20 H10 120.072 1.50 +X1C N23 C21 C24 122.226 1.50 +X1C N23 C21 C18 116.684 2.16 +X1C C24 C21 C18 121.089 3.00 +X1C C46 C22 C26 119.051 1.50 +X1C C46 C22 C25 122.155 1.50 +X1C C26 C22 C25 118.794 1.50 +X1C C25 C24 C21 119.095 1.50 +X1C C25 C24 H11 120.486 1.50 +X1C C21 C24 H11 120.419 1.50 +X1C C22 C25 C24 119.612 1.50 +X1C C22 C25 H12 120.048 1.50 +X1C C24 C25 H12 120.340 1.50 +X1C C43 C26 C22 119.291 1.50 +X1C C43 C26 N23 118.527 1.50 +X1C C22 C26 N23 122.182 1.50 +X1C C30 C27 C31 119.277 1.50 +X1C C30 C27 H13 120.268 1.50 +X1C C31 C27 H13 120.455 1.50 +X1C C31 C28 N14 123.665 1.50 +X1C C31 C28 H14 118.470 1.50 +X1C N14 C28 H14 117.868 1.86 +X1C C30 C29 C32 121.334 1.50 +X1C C30 C29 N14 122.085 1.50 +X1C C32 C29 N14 116.581 1.50 +X1C C27 C30 C29 119.060 1.50 +X1C C27 C30 H15 120.573 1.50 +X1C C29 C30 H15 120.367 1.50 +X1C C27 C31 C28 118.494 1.50 +X1C C27 C31 H16 120.818 1.50 +X1C C28 C31 H16 120.683 1.50 +X1C C35 C32 C29 121.379 1.50 +X1C C35 C32 N34 121.995 1.50 +X1C C29 C32 N34 116.626 1.50 +X1C C36 C33 C38 122.157 1.50 +X1C C36 C33 C37 117.015 1.50 +X1C C38 C33 C37 120.828 1.50 +X1C C36 C35 C32 119.243 1.50 +X1C C36 C35 H17 120.391 1.50 +X1C C32 C35 H17 120.366 1.50 +X1C C35 C36 C33 120.688 1.50 +X1C C35 C36 H18 119.496 1.50 +X1C C33 C36 H18 119.815 1.50 +X1C C33 C37 N34 123.061 1.50 +X1C C33 C37 H19 118.500 1.50 +X1C N34 C37 H19 118.439 1.50 +X1C C33 C38 N47 113.441 1.50 +X1C C33 C38 H20 108.985 1.50 +X1C C33 C38 H21 108.985 1.50 +X1C N47 C38 H20 108.941 1.50 +X1C N47 C38 H21 108.941 1.50 +X1C H20 C38 H21 107.905 1.50 +X1C C40 C39 C13 120.245 1.50 +X1C C40 C39 H22 120.128 1.50 +X1C C13 C39 H22 119.624 1.50 +X1C C39 C40 C41 120.745 1.50 +X1C C39 C40 H23 119.546 1.50 +X1C C41 C40 H23 119.708 1.50 +X1C C40 C41 C42 120.348 1.50 +X1C C40 C41 H24 119.812 1.50 +X1C C42 C41 H24 119.842 1.50 +X1C C41 C42 C09 120.320 1.50 +X1C C41 C42 H25 119.750 1.50 +X1C C09 C42 H25 119.930 1.50 +X1C C44 C43 C26 120.245 1.50 +X1C C44 C43 H26 120.128 1.50 +X1C C26 C43 H26 119.624 1.50 +X1C C45 C44 C43 120.745 1.50 +X1C C45 C44 H27 119.708 1.50 +X1C C43 C44 H27 119.546 1.50 +X1C C44 C45 C46 120.348 1.50 +X1C C44 C45 H28 119.812 1.50 +X1C C46 C45 H28 119.842 1.50 +X1C C45 C46 C22 120.320 1.50 +X1C C45 C46 H29 119.750 1.50 +X1C C22 C46 H29 119.930 1.50 +X1C O52 C48 N47 122.384 1.50 +X1C O52 C48 C49 121.618 1.50 +X1C N47 C48 C49 115.998 2.17 +X1C C48 C49 C50 112.904 3.00 +X1C C48 C49 H30 108.683 1.50 +X1C C48 C49 H31 108.683 1.50 +X1C C50 C49 H30 109.012 1.50 +X1C C50 C49 H31 109.012 1.50 +X1C H30 C49 H31 108.265 1.50 +X1C C51 C50 C49 113.705 2.48 +X1C C51 C50 H32 108.886 1.50 +X1C C51 C50 H33 108.886 1.50 +X1C C49 C50 H32 108.651 1.50 +X1C C49 C50 H33 108.651 1.50 +X1C H32 C50 H33 107.667 2.49 +X1C C53 C51 C50 121.652 3.00 +X1C C53 C51 C57 116.697 1.50 +X1C C50 C51 C57 121.652 3.00 +X1C C54 C53 C51 119.668 1.50 +X1C C54 C53 H34 120.215 1.50 +X1C C51 C53 H34 120.118 1.50 +X1C C53 C54 N55 123.609 1.50 +X1C C53 C54 H35 118.365 1.50 +X1C N55 C54 H35 118.027 1.50 +X1C N55 C56 C57 123.609 1.50 +X1C N55 C56 H36 118.027 1.50 +X1C C57 C56 H36 118.365 1.50 +X1C C51 C57 C56 119.668 1.50 +X1C C51 C57 H37 120.118 1.50 +X1C C56 C57 H37 120.215 1.50 +X1C C13 N10 C08 118.090 1.50 +X1C C29 N14 C28 117.421 1.50 +X1C C26 N23 C21 118.090 1.50 +X1C C32 N34 C37 117.997 1.50 +X1C C38 N47 C48 122.965 2.13 +X1C C38 N47 H38 118.591 3.00 +X1C C48 N47 H38 118.443 2.87 +X1C C54 N55 C56 116.751 2.24 +X1C C15 IR07 N10 87.52 7.25 +X1C C15 IR07 N14 172.9 3.32 +X1C C15 IR07 N34 97.34 4.18 +X1C C15 IR07 C03 88.15 2.82 +X1C C15 IR07 N23 87.52 7.25 +X1C N10 IR07 N14 92.71 4.98 +X1C N10 IR07 N34 92.71 4.98 +X1C N10 IR07 C03 87.52 7.25 +X1C N10 IR07 N23 172.64 2.23 +X1C N14 IR07 N34 77.38 5.81 +X1C N14 IR07 C03 97.34 4.18 +X1C N14 IR07 N23 92.71 4.98 +X1C N34 IR07 C03 172.9 3.32 +X1C N34 IR07 N23 92.71 4.98 +X1C C03 IR07 N23 87.52 7.25 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +X1C const_0 C04 C01 C03 C06 0.000 0.0 1 +X1C const_1 C03 C01 C04 C05 0.000 0.0 1 +X1C const_2 N10 C13 C39 C40 180.000 0.0 1 +X1C const_3 C39 C13 N10 C08 180.000 0.0 1 +X1C const_4 C18 C15 C17 C20 0.000 0.0 1 +X1C const_5 C17 C15 C18 C21 180.000 0.0 1 +X1C const_6 C20 C16 C19 C18 0.000 0.0 1 +X1C const_7 C19 C16 C20 C17 0.000 0.0 1 +X1C const_8 C15 C17 C20 C16 0.000 0.0 1 +X1C const_9 C21 C18 C19 C16 180.000 0.0 1 +X1C sp2_sp2_1 C15 C18 C21 N23 180.000 5.0 2 +X1C const_10 N23 C21 C24 C25 0.000 0.0 1 +X1C const_11 C24 C21 N23 C26 0.000 0.0 1 +X1C const_12 C46 C22 C25 C24 180.000 0.0 1 +X1C const_13 C46 C22 C26 C43 0.000 0.0 1 +X1C const_14 C26 C22 C46 C45 0.000 0.0 1 +X1C const_15 C21 C24 C25 C22 0.000 0.0 1 +X1C const_16 C06 C02 C05 C04 0.000 0.0 1 +X1C const_17 C05 C02 C06 C03 0.000 0.0 1 +X1C const_18 C22 C26 C43 C44 0.000 0.0 1 +X1C const_19 C43 C26 N23 C21 180.000 0.0 1 +X1C const_20 C31 C27 C30 C29 0.000 0.0 1 +X1C const_21 C30 C27 C31 C28 0.000 0.0 1 +X1C const_22 N14 C28 C31 C27 0.000 0.0 1 +X1C const_23 C31 C28 N14 C29 0.000 0.0 1 +X1C const_24 C32 C29 C30 C27 180.000 0.0 1 +X1C sp2_sp2_2 C30 C29 C32 C35 180.000 5.0 2 +X1C const_25 C30 C29 N14 C28 0.000 0.0 1 +X1C const_26 C29 C32 C35 C36 180.000 0.0 1 +X1C const_27 C35 C32 N34 C37 0.000 0.0 1 +X1C const_28 C38 C33 C36 C35 180.000 0.0 1 +X1C const_29 C38 C33 C37 N34 180.000 0.0 1 +X1C sp2_sp3_1 C36 C33 C38 N47 -90.000 20.0 6 +X1C const_30 C32 C35 C36 C33 0.000 0.0 1 +X1C const_31 C01 C03 C06 C02 0.000 0.0 1 +X1C const_32 C33 C37 N34 C32 0.000 0.0 1 +X1C sp2_sp3_2 C48 N47 C38 C33 120.000 20.0 6 +X1C const_33 C13 C39 C40 C41 0.000 0.0 1 +X1C const_34 C39 C40 C41 C42 0.000 0.0 1 +X1C const_35 C40 C41 C42 C09 0.000 0.0 1 +X1C const_36 C26 C43 C44 C45 0.000 0.0 1 +X1C const_37 C43 C44 C45 C46 0.000 0.0 1 +X1C const_38 C44 C45 C46 C22 0.000 0.0 1 +X1C const_39 C01 C04 C05 C02 0.000 0.0 1 +X1C sp2_sp3_3 O52 C48 C49 C50 120.000 20.0 6 +X1C sp2_sp2_3 O52 C48 N47 C38 0.000 5.0 2 +X1C sp3_sp3_1 C48 C49 C50 C51 180.000 10.0 3 +X1C sp2_sp3_4 C53 C51 C50 C49 -90.000 20.0 6 +X1C const_40 C50 C51 C53 C54 180.000 0.0 1 +X1C const_41 C50 C51 C57 C56 180.000 0.0 1 +X1C const_42 C51 C53 C54 N55 0.000 0.0 1 +X1C const_43 C53 C54 N55 C56 0.000 0.0 1 +X1C const_44 N55 C56 C57 C51 0.000 0.0 1 +X1C const_45 C57 C56 N55 C54 0.000 0.0 1 +X1C sp2_sp2_4 C03 C06 C08 N10 180.000 5.0 2 +X1C const_46 C06 C08 N10 C13 180.000 0.0 1 +X1C const_47 N10 C08 C11 C12 0.000 0.0 1 +X1C const_48 C42 C09 C13 C39 0.000 0.0 1 +X1C const_49 C13 C09 C42 C41 0.000 0.0 1 +X1C const_50 C13 C09 C12 C11 0.000 0.0 1 +X1C const_51 C08 C11 C12 C09 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +X1C plan-12 IR07 0.060 +X1C plan-12 N14 0.060 +X1C plan-12 C29 0.060 +X1C plan-12 C28 0.060 +X1C plan-13 IR07 0.060 +X1C plan-13 N34 0.060 +X1C plan-13 C32 0.060 +X1C plan-13 C37 0.060 +X1C plan-14 IR07 0.060 +X1C plan-14 N23 0.060 +X1C plan-14 C26 0.060 +X1C plan-14 C21 0.060 +X1C plan-15 IR07 0.060 +X1C plan-15 C03 0.060 +X1C plan-15 C01 0.060 +X1C plan-15 C06 0.060 +X1C plan-16 IR07 0.060 +X1C plan-16 N10 0.060 +X1C plan-16 C13 0.060 +X1C plan-16 C08 0.060 +X1C plan-17 IR07 0.060 +X1C plan-17 C15 0.060 +X1C plan-17 C18 0.060 +X1C plan-17 C17 0.060 +X1C plan-1 C01 0.020 +X1C plan-1 C02 0.020 +X1C plan-1 C03 0.020 +X1C plan-1 C04 0.020 +X1C plan-1 C05 0.020 +X1C plan-1 C06 0.020 +X1C plan-1 C08 0.020 +X1C plan-1 H1 0.020 +X1C plan-1 H2 0.020 +X1C plan-1 H3 0.020 +X1C plan-1 H4 0.020 +X1C plan-2 C09 0.020 +X1C plan-2 C12 0.020 +X1C plan-2 C13 0.020 +X1C plan-2 C39 0.020 +X1C plan-2 C40 0.020 +X1C plan-2 C41 0.020 +X1C plan-2 C42 0.020 +X1C plan-2 H22 0.020 +X1C plan-2 H23 0.020 +X1C plan-2 H24 0.020 +X1C plan-2 H25 0.020 +X1C plan-2 N10 0.020 +X1C plan-3 C06 0.020 +X1C plan-3 C08 0.020 +X1C plan-3 C09 0.020 +X1C plan-3 C11 0.020 +X1C plan-3 C12 0.020 +X1C plan-3 C13 0.020 +X1C plan-3 C39 0.020 +X1C plan-3 C42 0.020 +X1C plan-3 H5 0.020 +X1C plan-3 H6 0.020 +X1C plan-3 N10 0.020 +X1C plan-4 C15 0.020 +X1C plan-4 C16 0.020 +X1C plan-4 C17 0.020 +X1C plan-4 C18 0.020 +X1C plan-4 C19 0.020 +X1C plan-4 C20 0.020 +X1C plan-4 C21 0.020 +X1C plan-4 H10 0.020 +X1C plan-4 H7 0.020 +X1C plan-4 H8 0.020 +X1C plan-4 H9 0.020 +X1C plan-5 C18 0.020 +X1C plan-5 C21 0.020 +X1C plan-5 C22 0.020 +X1C plan-5 C24 0.020 +X1C plan-5 C25 0.020 +X1C plan-5 C26 0.020 +X1C plan-5 C43 0.020 +X1C plan-5 C46 0.020 +X1C plan-5 H11 0.020 +X1C plan-5 H12 0.020 +X1C plan-5 N23 0.020 +X1C plan-6 C22 0.020 +X1C plan-6 C25 0.020 +X1C plan-6 C26 0.020 +X1C plan-6 C43 0.020 +X1C plan-6 C44 0.020 +X1C plan-6 C45 0.020 +X1C plan-6 C46 0.020 +X1C plan-6 H26 0.020 +X1C plan-6 H27 0.020 +X1C plan-6 H28 0.020 +X1C plan-6 H29 0.020 +X1C plan-6 N23 0.020 +X1C plan-7 C27 0.020 +X1C plan-7 C28 0.020 +X1C plan-7 C29 0.020 +X1C plan-7 C30 0.020 +X1C plan-7 C31 0.020 +X1C plan-7 C32 0.020 +X1C plan-7 H13 0.020 +X1C plan-7 H14 0.020 +X1C plan-7 H15 0.020 +X1C plan-7 H16 0.020 +X1C plan-7 N14 0.020 +X1C plan-8 C29 0.020 +X1C plan-8 C32 0.020 +X1C plan-8 C33 0.020 +X1C plan-8 C35 0.020 +X1C plan-8 C36 0.020 +X1C plan-8 C37 0.020 +X1C plan-8 C38 0.020 +X1C plan-8 H17 0.020 +X1C plan-8 H18 0.020 +X1C plan-8 H19 0.020 +X1C plan-8 N34 0.020 +X1C plan-9 C50 0.020 +X1C plan-9 C51 0.020 +X1C plan-9 C53 0.020 +X1C plan-9 C54 0.020 +X1C plan-9 C56 0.020 +X1C plan-9 C57 0.020 +X1C plan-9 H34 0.020 +X1C plan-9 H35 0.020 +X1C plan-9 H36 0.020 +X1C plan-9 H37 0.020 +X1C plan-9 N55 0.020 +X1C plan-10 C48 0.020 +X1C plan-10 C49 0.020 +X1C plan-10 N47 0.020 +X1C plan-10 O52 0.020 +X1C plan-11 C38 0.020 +X1C plan-11 C48 0.020 +X1C plan-11 H38 0.020 +X1C plan-11 N47 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +X1C ring-1 C01 YES +X1C ring-1 C02 YES +X1C ring-1 C03 YES +X1C ring-1 C04 YES +X1C ring-1 C05 YES +X1C ring-1 C06 YES +X1C ring-2 C09 YES +X1C ring-2 C13 YES +X1C ring-2 C39 YES +X1C ring-2 C40 YES +X1C ring-2 C41 YES +X1C ring-2 C42 YES +X1C ring-3 C08 YES +X1C ring-3 C09 YES +X1C ring-3 C11 YES +X1C ring-3 C12 YES +X1C ring-3 C13 YES +X1C ring-3 N10 YES +X1C ring-4 C15 YES +X1C ring-4 C16 YES +X1C ring-4 C17 YES +X1C ring-4 C18 YES +X1C ring-4 C19 YES +X1C ring-4 C20 YES +X1C ring-5 C21 YES +X1C ring-5 C22 YES +X1C ring-5 C24 YES +X1C ring-5 C25 YES +X1C ring-5 C26 YES +X1C ring-5 N23 YES +X1C ring-6 C22 YES +X1C ring-6 C26 YES +X1C ring-6 C43 YES +X1C ring-6 C44 YES +X1C ring-6 C45 YES +X1C ring-6 C46 YES +X1C ring-7 C27 YES +X1C ring-7 C28 YES +X1C ring-7 C29 YES +X1C ring-7 C30 YES +X1C ring-7 C31 YES +X1C ring-7 N14 YES +X1C ring-8 C32 YES +X1C ring-8 C33 YES +X1C ring-8 C35 YES +X1C ring-8 C36 YES +X1C ring-8 C37 YES +X1C ring-8 N34 YES +X1C ring-9 C51 YES +X1C ring-9 C53 YES +X1C ring-9 C54 YES +X1C ring-9 C56 YES +X1C ring-9 C57 YES +X1C ring-9 N55 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +X1C acedrg 311 'dictionary generator' +X1C 'acedrg_database' 12 'data source' +X1C rdkit 2019.09.1 'Chemoinformatics tool' +X1C servalcat 0.4.93 'optimization tool' +X1C metalCoord 0.1.63 'metal coordination analysis' diff --git a/x/X1I.cif b/x/X1I.cif new file mode 100644 index 000000000..8bcd2162a --- /dev/null +++ b/x/X1I.cif @@ -0,0 +1,799 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +X1I X1I . NON-POLYMER 97 60 . + +data_comp_X1I +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +X1I IR07 IR07 IR IR 2.00 -26.900 -16.936 -8.418 +X1I C01 C01 C CR16 0 -24.494 -15.543 -9.669 +X1I C02 C02 C CR6 0 -25.724 -15.303 -12.115 +X1I C03 C03 C CR6 -1 -25.806 -15.961 -9.808 +X1I C04 C04 C CR6 0 -23.811 -15.016 -10.740 +X1I C05 C05 C CR16 0 -24.415 -14.890 -11.966 +X1I C06 C06 C CR6 0 -26.433 -15.839 -11.039 +X1I C09 C09 C CR6 0 -27.850 -16.318 -11.092 +X1I C11 C11 C CR16 0 -30.418 -17.259 -10.908 +X1I C13 C13 C CR16 0 -28.671 -16.325 -12.220 +X1I C14 C14 C CR16 0 -29.963 -16.801 -12.117 +X1I C15 C15 C CR16 0 -29.563 -17.226 -9.836 +X1I C17 C17 C CR6 -1 -27.283 -15.116 -7.626 +X1I C18 C18 C CR16 0 -27.279 -12.496 -6.684 +X1I C19 C19 C CR16 0 -28.168 -14.177 -8.131 +X1I C20 C20 C CR6 0 -26.417 -14.749 -6.610 +X1I C21 C21 C CR6 0 -26.401 -13.427 -6.166 +X1I C22 C22 C CR6 0 -28.155 -12.883 -7.667 +X1I C23 C23 C CR6 0 -25.489 -15.818 -6.131 +X1I C26 C26 C CR16 0 -23.925 -17.955 -5.435 +X1I C28 C28 C CR16 0 -24.763 -15.789 -4.940 +X1I C29 C29 C CR16 0 -23.964 -16.863 -4.606 +X1I C30 C30 C CR16 0 -24.684 -17.934 -6.580 +X1I C31 C31 C CR16 0 -29.587 -19.895 -5.513 +X1I C32 C32 C CR16 0 -28.932 -17.726 -6.171 +X1I C33 C33 C CR6 0 -27.984 -19.524 -7.251 +X1I C34 C34 C CR16 0 -28.731 -20.405 -6.466 +X1I C35 C35 C CR16 0 -29.692 -18.536 -5.362 +X1I C36 C36 C CR6 0 -27.027 -19.957 -8.310 +X1I C37 C37 C CR6 0 -25.148 -20.506 -10.250 +X1I C39 C39 C CR16 0 -26.536 -21.258 -8.439 +X1I C40 C40 C CR16 0 -25.631 -21.529 -9.449 +X1I C41 C41 C CR16 0 -25.724 -19.257 -10.090 +X1I C42 C42 C C1 0 -24.208 -20.717 -11.360 +X1I C44 C44 C C 0 -22.308 -21.830 -10.301 +X1I C45 C45 C CH1 0 -20.819 -21.995 -10.566 +X1I C46 C46 C CH2 0 -20.412 -23.478 -10.705 +X1I C47 C47 C CR6 0 -18.927 -23.718 -10.813 +X1I C49 C49 C CR16 0 -16.792 -24.220 -9.846 +X1I C50 C50 C CR16 0 -18.150 -24.012 -9.700 +X1I C51 C51 C CR16 0 -18.265 -23.654 -12.031 +X1I C52 C52 C CR16 0 -16.902 -23.878 -12.084 +X1I C55 C55 C C 0 -19.401 -20.176 -9.441 +X1I C57 C57 C CT 0 -18.699 -18.295 -10.991 +X1I C59 C59 C CH3 0 -19.212 -17.116 -10.164 +X1I C60 C60 C CH3 0 -17.189 -18.472 -10.862 +X1I C61 C61 C CH3 0 -19.117 -18.156 -12.448 +X1I F08 F08 F F 0 -22.522 -14.611 -10.587 +X1I F10 F10 F F 0 -26.268 -15.153 -13.347 +X1I F24 F24 F F 0 -25.554 -12.994 -5.201 +X1I F25 F25 F F 0 -29.023 -11.972 -8.184 +X1I N12 N12 N NRD6 1 -28.301 -16.776 -9.907 +X1I N16 N16 N NRD6 1 -28.093 -18.190 -7.110 +X1I N27 N27 N NRD6 1 -25.477 -16.907 -6.925 +X1I N38 N38 N NRD6 1 -26.569 -18.959 -9.096 +X1I N43 N43 N N 0 -23.076 -21.322 -11.319 +X1I N53 N53 N NRD6 0 -16.159 -24.159 -11.016 +X1I N54 N54 N NH1 0 -20.107 -21.332 -9.477 +X1I O48 O48 O O 0 -22.720 -22.165 -9.218 +X1I O56 O56 O O 0 -19.423 -19.545 -10.641 +X1I O58 O58 O O 0 -18.837 -19.785 -8.433 +X1I H1 H1 H H 0 -24.053 -15.618 -8.840 +X1I H2 H2 H H 0 -23.952 -14.533 -12.686 +X1I H3 H3 H H 0 -31.297 -17.588 -10.815 +X1I H4 H4 H H 0 -28.357 -16.012 -13.044 +X1I H5 H5 H H 0 -30.527 -16.809 -12.873 +X1I H6 H6 H H 0 -29.876 -17.541 -9.006 +X1I H7 H7 H H 0 -27.274 -11.623 -6.373 +X1I H8 H8 H H 0 -28.781 -14.411 -8.805 +X1I H9 H9 H H 0 -23.388 -18.702 -5.226 +X1I H10 H10 H H 0 -24.795 -15.039 -4.378 +X1I H11 H11 H H 0 -23.453 -16.847 -3.813 +X1I H12 H12 H H 0 -24.658 -18.684 -7.149 +X1I H13 H13 H H 0 -30.096 -20.476 -4.973 +X1I H14 H14 H H 0 -29.007 -16.792 -6.066 +X1I H15 H15 H H 0 -28.651 -21.336 -6.577 +X1I H16 H16 H H 0 -30.273 -18.165 -4.718 +X1I H17 H17 H H 0 -26.832 -21.948 -7.873 +X1I H18 H18 H H 0 -25.299 -22.404 -9.549 +X1I H19 H19 H H 0 -25.411 -18.560 -10.627 +X1I H20 H20 H H 0 -24.442 -20.380 -12.209 +X1I H21 H21 H H 0 -20.612 -21.549 -11.425 +X1I H22 H22 H H 0 -20.757 -23.967 -9.930 +X1I H23 H23 H H 0 -20.850 -23.847 -11.498 +X1I H24 H24 H H 0 -16.284 -24.417 -9.077 +X1I H25 H25 H H 0 -18.547 -24.065 -8.849 +X1I H26 H26 H H 0 -18.742 -23.458 -12.817 +X1I H27 H27 H H 0 -16.473 -23.830 -12.922 +X1I H28 H28 H H 0 -20.184 -17.078 -10.215 +X1I H29 H29 H H 0 -18.839 -16.283 -10.504 +X1I H30 H30 H H 0 -18.951 -17.227 -9.234 +X1I H31 H31 H H 0 -16.948 -18.572 -9.924 +X1I H32 H32 H H 0 -16.730 -17.695 -11.229 +X1I H33 H33 H H 0 -16.910 -19.270 -11.345 +X1I H34 H34 H H 0 -18.835 -18.943 -12.947 +X1I H35 H35 H H 0 -18.707 -17.363 -12.839 +X1I H36 H36 H H 0 -20.086 -18.078 -12.507 +X1I H37 H37 H H 0 -20.159 -21.744 -8.704 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +X1I C01 C[6a](C[6a]C[6a]F)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +X1I C02 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(F){1|F<1>,1|N<2>,2|C<3>} +X1I C03 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|F<1>} +X1I C04 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|F<1>} +X1I C05 C[6a](C[6a]C[6a]F)2(H){1|C<2>,1|C<3>,1|H<1>} +X1I C06 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]F)(C[6a]C[6a]){3|C<3>,3|H<1>} +X1I C09 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|F<1>,2|H<1>,3|C<3>} +X1I C11 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X1I C13 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +X1I C14 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +X1I C15 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X1I C17 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|F<1>} +X1I C18 C[6a](C[6a]C[6a]F)2(H){1|C<2>,1|C<3>,1|H<1>} +X1I C19 C[6a](C[6a]C[6a]F)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +X1I C20 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]F)(C[6a]C[6a]){3|C<3>,3|H<1>} +X1I C21 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(F){1|F<1>,1|N<2>,2|C<3>} +X1I C22 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|F<1>} +X1I C23 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|F<1>,2|H<1>,3|C<3>} +X1I C26 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X1I C28 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +X1I C29 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +X1I C30 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X1I C31 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +X1I C32 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X1I C33 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X1I C34 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +X1I C35 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X1I C36 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X1I C37 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CHN){1|C<3>,1|H<1>} +X1I C39 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|N<2>,3|C<3>} +X1I C40 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +X1I C41 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X1I C42 C(C[6a]C[6a]2)(NC)(H) +X1I C44 C(CCHN)(NC)(O) +X1I C45 C(CC[6a]HH)(CNO)(NCH)(H) +X1I C46 C(C[6a]C[6a]2)(CCHN)(H)2 +X1I C47 C[6a](C[6a]C[6a]H)2(CCHH){1|N<2>,2|H<1>} +X1I C49 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +X1I C50 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X1I C51 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X1I C52 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +X1I C55 C(NCH)(OC)(O) +X1I C57 C(CH3)3(OC) +X1I C59 C(CCCO)(H)3 +X1I C60 C(CCCO)(H)3 +X1I C61 C(CCCO)(H)3 +X1I F08 F(C[6a]C[6a]2) +X1I F10 F(C[6a]C[6a]2) +X1I F24 F(C[6a]C[6a]2) +X1I F25 F(C[6a]C[6a]2) +X1I N12 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>} +X1I N16 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +X1I N27 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>} +X1I N38 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +X1I N43 N(CC[6a]H)(CCO) +X1I N53 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +X1I N54 N(CCCH)(COO)(H) +X1I O48 O(CCN) +X1I O56 O(CC3)(CNO) +X1I O58 O(CNO) +X1I H1 H(C[6a]C[6a]2) +X1I H2 H(C[6a]C[6a]2) +X1I H3 H(C[6a]C[6a]2) +X1I H4 H(C[6a]C[6a]2) +X1I H5 H(C[6a]C[6a]2) +X1I H6 H(C[6a]C[6a]N[6a]) +X1I H7 H(C[6a]C[6a]2) +X1I H8 H(C[6a]C[6a]2) +X1I H9 H(C[6a]C[6a]2) +X1I H10 H(C[6a]C[6a]2) +X1I H11 H(C[6a]C[6a]2) +X1I H12 H(C[6a]C[6a]N[6a]) +X1I H13 H(C[6a]C[6a]2) +X1I H14 H(C[6a]C[6a]N[6a]) +X1I H15 H(C[6a]C[6a]2) +X1I H16 H(C[6a]C[6a]2) +X1I H17 H(C[6a]C[6a]2) +X1I H18 H(C[6a]C[6a]2) +X1I H19 H(C[6a]C[6a]N[6a]) +X1I H20 H(CC[6a]N) +X1I H21 H(CCCN) +X1I H22 H(CC[6a]CH) +X1I H23 H(CC[6a]CH) +X1I H24 H(C[6a]C[6a]N[6a]) +X1I H25 H(C[6a]C[6a]2) +X1I H26 H(C[6a]C[6a]2) +X1I H27 H(C[6a]C[6a]N[6a]) +X1I H28 H(CCHH) +X1I H29 H(CCHH) +X1I H30 H(CCHH) +X1I H31 H(CCHH) +X1I H32 H(CCHH) +X1I H33 H(CCHH) +X1I H34 H(CCHH) +X1I H35 H(CCHH) +X1I H36 H(CCHH) +X1I H37 H(NCC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +X1I C03 IR07 SINGLE n 2.01 0.02 2.01 0.02 +X1I N12 IR07 SINGLE n 2.04 0.03 2.04 0.03 +X1I N38 IR07 SINGLE n 2.15 0.03 2.15 0.03 +X1I IR07 C17 SINGLE n 2.01 0.02 2.01 0.02 +X1I IR07 N16 SINGLE n 2.15 0.03 2.15 0.03 +X1I IR07 N27 SINGLE n 2.04 0.03 2.04 0.03 +X1I C02 F10 SINGLE n 1.356 0.0143 1.356 0.0143 +X1I C02 C05 DOUBLE y 1.378 0.0100 1.378 0.0100 +X1I C02 C06 SINGLE y 1.386 0.0104 1.386 0.0104 +X1I C04 C05 SINGLE y 1.372 0.0100 1.372 0.0100 +X1I C51 C52 DOUBLE y 1.382 0.0100 1.382 0.0100 +X1I C52 N53 SINGLE y 1.332 0.0156 1.332 0.0156 +X1I C42 N43 DOUBLE n 1.277 0.0119 1.277 0.0119 +X1I C37 C42 SINGLE n 1.466 0.0122 1.466 0.0122 +X1I C57 C61 SINGLE n 1.512 0.0126 1.512 0.0126 +X1I C13 C14 SINGLE y 1.380 0.0125 1.380 0.0125 +X1I C09 C13 DOUBLE y 1.389 0.0116 1.389 0.0116 +X1I C44 N43 SINGLE n 1.349 0.0200 1.349 0.0200 +X1I C47 C51 SINGLE y 1.387 0.0100 1.387 0.0100 +X1I C57 C60 SINGLE n 1.512 0.0126 1.512 0.0126 +X1I C11 C14 DOUBLE y 1.373 0.0140 1.373 0.0140 +X1I C06 C09 SINGLE n 1.488 0.0100 1.488 0.0100 +X1I C03 C06 DOUBLE y 1.391 0.0200 1.391 0.0200 +X1I C57 O56 SINGLE n 1.477 0.0106 1.477 0.0106 +X1I C57 C59 SINGLE n 1.512 0.0126 1.512 0.0126 +X1I C09 N12 SINGLE y 1.348 0.0131 1.348 0.0131 +X1I C49 N53 DOUBLE y 1.332 0.0156 1.332 0.0156 +X1I C04 F08 SINGLE n 1.360 0.0122 1.360 0.0122 +X1I C01 C04 DOUBLE y 1.376 0.0108 1.376 0.0108 +X1I C37 C41 DOUBLE y 1.387 0.0100 1.387 0.0100 +X1I C37 C40 SINGLE y 1.386 0.0110 1.386 0.0110 +X1I C44 C45 SINGLE n 1.519 0.0110 1.519 0.0110 +X1I C44 O48 DOUBLE n 1.203 0.0145 1.203 0.0145 +X1I C46 C47 SINGLE n 1.505 0.0100 1.505 0.0100 +X1I C47 C50 DOUBLE y 1.387 0.0100 1.387 0.0100 +X1I C55 O56 SINGLE n 1.341 0.0114 1.341 0.0114 +X1I C45 C46 SINGLE n 1.536 0.0156 1.536 0.0156 +X1I C45 N54 SINGLE n 1.452 0.0100 1.452 0.0100 +X1I C11 C15 SINGLE y 1.376 0.0147 1.376 0.0147 +X1I C41 N38 SINGLE y 1.337 0.0100 1.337 0.0100 +X1I C39 C40 DOUBLE y 1.384 0.0100 1.384 0.0100 +X1I C01 C03 SINGLE y 1.391 0.0200 1.391 0.0200 +X1I C15 N12 DOUBLE y 1.341 0.0161 1.341 0.0161 +X1I C49 C50 SINGLE y 1.382 0.0100 1.382 0.0100 +X1I C55 N54 SINGLE n 1.345 0.0115 1.345 0.0115 +X1I C55 O58 DOUBLE n 1.217 0.0100 1.217 0.0100 +X1I C36 N38 DOUBLE y 1.351 0.0131 1.351 0.0131 +X1I C36 C39 SINGLE y 1.383 0.0194 1.383 0.0194 +X1I C22 F25 SINGLE n 1.360 0.0122 1.360 0.0122 +X1I C19 C22 SINGLE y 1.376 0.0108 1.376 0.0108 +X1I C17 C19 DOUBLE y 1.391 0.0200 1.391 0.0200 +X1I C33 C36 SINGLE n 1.483 0.0121 1.483 0.0121 +X1I C18 C22 DOUBLE y 1.372 0.0100 1.372 0.0100 +X1I C17 C20 SINGLE y 1.391 0.0200 1.391 0.0200 +X1I C33 N16 DOUBLE y 1.344 0.0153 1.344 0.0153 +X1I C33 C34 SINGLE y 1.384 0.0155 1.384 0.0155 +X1I C32 N16 SINGLE y 1.341 0.0174 1.341 0.0174 +X1I C18 C21 SINGLE y 1.378 0.0100 1.378 0.0100 +X1I C30 N27 SINGLE y 1.341 0.0161 1.341 0.0161 +X1I C23 N27 DOUBLE y 1.348 0.0131 1.348 0.0131 +X1I C20 C21 DOUBLE y 1.386 0.0104 1.386 0.0104 +X1I C20 C23 SINGLE n 1.488 0.0100 1.488 0.0100 +X1I C31 C34 DOUBLE y 1.379 0.0146 1.379 0.0146 +X1I C26 C30 DOUBLE y 1.376 0.0147 1.376 0.0147 +X1I C21 F24 SINGLE n 1.356 0.0143 1.356 0.0143 +X1I C23 C28 SINGLE y 1.389 0.0116 1.389 0.0116 +X1I C32 C35 DOUBLE y 1.376 0.0147 1.376 0.0147 +X1I C31 C35 SINGLE y 1.373 0.0140 1.373 0.0140 +X1I C26 C29 SINGLE y 1.373 0.0140 1.373 0.0140 +X1I C28 C29 DOUBLE y 1.380 0.0125 1.380 0.0125 +X1I C01 H1 SINGLE n 1.085 0.0150 0.943 0.0200 +X1I C05 H2 SINGLE n 1.085 0.0150 0.927 0.0200 +X1I C11 H3 SINGLE n 1.085 0.0150 0.943 0.0187 +X1I C13 H4 SINGLE n 1.085 0.0150 0.943 0.0188 +X1I C14 H5 SINGLE n 1.085 0.0150 0.943 0.0195 +X1I C15 H6 SINGLE n 1.085 0.0150 0.944 0.0200 +X1I C18 H7 SINGLE n 1.085 0.0150 0.927 0.0200 +X1I C19 H8 SINGLE n 1.085 0.0150 0.943 0.0200 +X1I C26 H9 SINGLE n 1.085 0.0150 0.943 0.0187 +X1I C28 H10 SINGLE n 1.085 0.0150 0.943 0.0188 +X1I C29 H11 SINGLE n 1.085 0.0150 0.943 0.0195 +X1I C30 H12 SINGLE n 1.085 0.0150 0.944 0.0200 +X1I C31 H13 SINGLE n 1.085 0.0150 0.943 0.0195 +X1I C32 H14 SINGLE n 1.085 0.0150 0.944 0.0200 +X1I C34 H15 SINGLE n 1.085 0.0150 0.944 0.0200 +X1I C35 H16 SINGLE n 1.085 0.0150 0.943 0.0187 +X1I C39 H17 SINGLE n 1.085 0.0150 0.943 0.0182 +X1I C40 H18 SINGLE n 1.085 0.0150 0.942 0.0169 +X1I C41 H19 SINGLE n 1.085 0.0150 0.935 0.0108 +X1I C42 H20 SINGLE n 1.085 0.0150 0.943 0.0189 +X1I C45 H21 SINGLE n 1.092 0.0100 0.991 0.0200 +X1I C46 H22 SINGLE n 1.092 0.0100 0.979 0.0110 +X1I C46 H23 SINGLE n 1.092 0.0100 0.979 0.0110 +X1I C49 H24 SINGLE n 1.085 0.0150 0.943 0.0157 +X1I C50 H25 SINGLE n 1.085 0.0150 0.940 0.0102 +X1I C51 H26 SINGLE n 1.085 0.0150 0.940 0.0102 +X1I C52 H27 SINGLE n 1.085 0.0150 0.943 0.0157 +X1I C59 H28 SINGLE n 1.092 0.0100 0.972 0.0176 +X1I C59 H29 SINGLE n 1.092 0.0100 0.972 0.0176 +X1I C59 H30 SINGLE n 1.092 0.0100 0.972 0.0176 +X1I C60 H31 SINGLE n 1.092 0.0100 0.972 0.0176 +X1I C60 H32 SINGLE n 1.092 0.0100 0.972 0.0176 +X1I C60 H33 SINGLE n 1.092 0.0100 0.972 0.0176 +X1I C61 H34 SINGLE n 1.092 0.0100 0.972 0.0176 +X1I C61 H35 SINGLE n 1.092 0.0100 0.972 0.0176 +X1I C61 H36 SINGLE n 1.092 0.0100 0.972 0.0176 +X1I N54 H37 SINGLE n 1.013 0.0120 0.874 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +X1I IR07 C03 C06 119.6745 5.0 +X1I IR07 C03 C01 119.6745 5.0 +X1I IR07 N12 C09 121.0725 5.0 +X1I IR07 N12 C15 121.0725 5.0 +X1I IR07 N38 C41 121.0060 5.0 +X1I IR07 N38 C36 121.0060 5.0 +X1I IR07 C17 C19 119.6745 5.0 +X1I IR07 C17 C20 119.6745 5.0 +X1I IR07 N16 C33 121.2895 5.0 +X1I IR07 N16 C32 121.2895 5.0 +X1I IR07 N27 C30 121.0725 5.0 +X1I IR07 N27 C23 121.0725 5.0 +X1I C04 C01 C03 120.651 2.08 +X1I C04 C01 H1 118.985 1.50 +X1I C03 C01 H1 120.364 1.50 +X1I F10 C02 C05 118.608 1.50 +X1I F10 C02 C06 120.735 1.50 +X1I C05 C02 C06 120.656 1.61 +X1I C06 C03 C01 120.651 3.00 +X1I C05 C04 F08 119.583 1.50 +X1I C05 C04 C01 119.875 1.50 +X1I F08 C04 C01 120.542 2.71 +X1I C02 C05 C04 117.517 1.50 +X1I C02 C05 H2 121.154 1.50 +X1I C04 C05 H2 121.329 1.50 +X1I C02 C06 C09 119.775 1.50 +X1I C02 C06 C03 120.651 2.08 +X1I C09 C06 C03 119.575 1.87 +X1I C13 C09 C06 121.708 1.50 +X1I C13 C09 N12 121.448 1.50 +X1I C06 C09 N12 116.843 1.81 +X1I C14 C11 C15 118.490 1.50 +X1I C14 C11 H3 120.818 1.50 +X1I C15 C11 H3 120.683 1.50 +X1I C14 C13 C09 119.290 1.50 +X1I C14 C13 H4 120.508 1.50 +X1I C09 C13 H4 120.202 1.50 +X1I C13 C14 C11 119.268 1.50 +X1I C13 C14 H5 120.272 1.50 +X1I C11 C14 H5 120.459 1.50 +X1I C11 C15 N12 123.660 1.50 +X1I C11 C15 H6 118.470 1.50 +X1I N12 C15 H6 117.868 1.86 +X1I C19 C17 C20 120.651 3.00 +X1I C22 C18 C21 117.517 1.50 +X1I C22 C18 H7 121.329 1.50 +X1I C21 C18 H7 121.154 1.50 +X1I C22 C19 C17 120.651 2.08 +X1I C22 C19 H8 118.985 1.50 +X1I C17 C19 H8 120.364 1.50 +X1I C17 C20 C21 120.651 2.08 +X1I C17 C20 C23 119.575 1.87 +X1I C21 C20 C23 119.775 1.50 +X1I C18 C21 C20 120.656 1.61 +X1I C18 C21 F24 118.608 1.50 +X1I C20 C21 F24 120.735 1.50 +X1I F25 C22 C19 120.542 2.71 +X1I F25 C22 C18 119.583 1.50 +X1I C19 C22 C18 119.875 1.50 +X1I N27 C23 C20 116.843 1.81 +X1I N27 C23 C28 121.448 1.50 +X1I C20 C23 C28 121.708 1.50 +X1I C30 C26 C29 118.490 1.50 +X1I C30 C26 H9 120.683 1.50 +X1I C29 C26 H9 120.818 1.50 +X1I C23 C28 C29 119.290 1.50 +X1I C23 C28 H10 120.202 1.50 +X1I C29 C28 H10 120.508 1.50 +X1I C26 C29 C28 119.268 1.50 +X1I C26 C29 H11 120.459 1.50 +X1I C28 C29 H11 120.272 1.50 +X1I N27 C30 C26 123.660 1.50 +X1I N27 C30 H12 117.868 1.86 +X1I C26 C30 H12 118.470 1.50 +X1I C34 C31 C35 119.277 1.50 +X1I C34 C31 H13 120.268 1.50 +X1I C35 C31 H13 120.455 1.50 +X1I N16 C32 C35 123.665 1.50 +X1I N16 C32 H14 117.868 1.86 +X1I C35 C32 H14 118.470 1.50 +X1I C36 C33 N16 116.581 1.50 +X1I C36 C33 C34 121.334 1.50 +X1I N16 C33 C34 122.085 1.50 +X1I C33 C34 C31 119.060 1.50 +X1I C33 C34 H15 120.367 1.50 +X1I C31 C34 H15 120.573 1.50 +X1I C32 C35 C31 118.494 1.50 +X1I C32 C35 H16 120.683 1.50 +X1I C31 C35 H16 120.818 1.50 +X1I N38 C36 C39 121.986 1.50 +X1I N38 C36 C33 116.631 1.50 +X1I C39 C36 C33 121.384 1.50 +X1I C42 C37 C41 120.148 1.50 +X1I C42 C37 C40 122.473 1.50 +X1I C41 C37 C40 117.388 1.50 +X1I C40 C39 C36 119.233 1.50 +X1I C40 C39 H17 120.396 1.50 +X1I C36 C39 H17 120.371 1.50 +X1I C37 C40 C39 120.612 1.50 +X1I C37 C40 H18 119.963 1.50 +X1I C39 C40 H18 119.424 1.50 +X1I C37 C41 N38 122.793 1.50 +X1I C37 C41 H19 118.733 1.50 +X1I N38 C41 H19 118.475 1.50 +X1I N43 C42 C37 122.610 3.00 +X1I N43 C42 H20 118.386 3.00 +X1I C37 C42 H20 119.004 1.50 +X1I N43 C44 C45 119.423 3.00 +X1I N43 C44 O48 121.829 3.00 +X1I C45 C44 O48 118.748 1.60 +X1I C44 C45 C46 110.408 3.00 +X1I C44 C45 N54 110.674 3.00 +X1I C44 C45 H21 107.830 1.50 +X1I C46 C45 N54 110.577 2.04 +X1I C46 C45 H21 108.342 2.27 +X1I N54 C45 H21 108.667 2.08 +X1I C47 C46 C45 113.470 3.00 +X1I C47 C46 H22 108.859 1.50 +X1I C47 C46 H23 108.859 1.50 +X1I C45 C46 H22 108.697 1.50 +X1I C45 C46 H23 108.697 1.50 +X1I H22 C46 H23 107.843 2.16 +X1I C51 C47 C46 121.652 1.50 +X1I C51 C47 C50 116.697 1.50 +X1I C46 C47 C50 121.652 1.50 +X1I N53 C49 C50 123.609 1.50 +X1I N53 C49 H24 118.027 1.50 +X1I C50 C49 H24 118.365 1.50 +X1I C47 C50 C49 119.668 1.50 +X1I C47 C50 H25 120.118 1.50 +X1I C49 C50 H25 120.215 1.50 +X1I C52 C51 C47 119.668 1.50 +X1I C52 C51 H26 120.215 1.50 +X1I C47 C51 H26 120.118 1.50 +X1I C51 C52 N53 123.609 1.50 +X1I C51 C52 H27 118.365 1.50 +X1I N53 C52 H27 118.027 1.50 +X1I O56 C55 N54 109.945 1.50 +X1I O56 C55 O58 125.546 1.50 +X1I N54 C55 O58 124.509 1.50 +X1I C61 C57 C60 111.556 1.74 +X1I C61 C57 O56 107.310 3.00 +X1I C61 C57 C59 111.556 1.74 +X1I C60 C57 O56 107.310 3.00 +X1I C60 C57 C59 111.556 1.74 +X1I O56 C57 C59 107.310 3.00 +X1I C57 C59 H28 109.498 1.50 +X1I C57 C59 H29 109.498 1.50 +X1I C57 C59 H30 109.498 1.50 +X1I H28 C59 H29 109.423 1.92 +X1I H28 C59 H30 109.423 1.92 +X1I H29 C59 H30 109.423 1.92 +X1I C57 C60 H31 109.498 1.50 +X1I C57 C60 H32 109.498 1.50 +X1I C57 C60 H33 109.498 1.50 +X1I H31 C60 H32 109.423 1.92 +X1I H31 C60 H33 109.423 1.92 +X1I H32 C60 H33 109.423 1.92 +X1I C57 C61 H34 109.498 1.50 +X1I C57 C61 H35 109.498 1.50 +X1I C57 C61 H36 109.498 1.50 +X1I H34 C61 H35 109.423 1.92 +X1I H34 C61 H36 109.423 1.92 +X1I H35 C61 H36 109.423 1.92 +X1I C09 N12 C15 117.855 1.50 +X1I C33 N16 C32 117.421 1.50 +X1I C30 N27 C23 117.855 1.50 +X1I C41 N38 C36 117.988 1.50 +X1I C42 N43 C44 123.374 3.00 +X1I C52 N53 C49 116.751 2.24 +X1I C45 N54 C55 121.290 2.87 +X1I C45 N54 H37 119.229 3.00 +X1I C55 N54 H37 119.481 3.00 +X1I C57 O56 C55 120.869 1.50 +X1I C03 IR07 N12 87.52 7.25 +X1I C03 IR07 N16 172.9 3.32 +X1I C03 IR07 N27 87.52 7.25 +X1I C03 IR07 N38 97.34 4.18 +X1I C03 IR07 C17 88.15 2.82 +X1I N12 IR07 N16 92.71 4.98 +X1I N12 IR07 N27 172.64 2.23 +X1I N12 IR07 N38 92.71 4.98 +X1I N12 IR07 C17 87.52 7.25 +X1I N16 IR07 N27 92.71 4.98 +X1I N16 IR07 N38 77.38 5.81 +X1I N16 IR07 C17 97.34 4.18 +X1I N27 IR07 N38 92.71 4.98 +X1I N27 IR07 C17 87.52 7.25 +X1I N38 IR07 C17 172.9 3.32 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +X1I const_0 C04 C01 C03 C06 0.000 0.0 1 +X1I const_1 C03 C01 C04 F08 180.000 0.0 1 +X1I const_2 C11 C15 N12 C09 0.000 0.0 1 +X1I const_3 C20 C17 C19 C22 0.000 0.0 1 +X1I const_4 C19 C17 C20 C21 0.000 0.0 1 +X1I const_5 C22 C18 C21 F24 180.000 0.0 1 +X1I const_6 C21 C18 C22 F25 180.000 0.0 1 +X1I const_7 C17 C19 C22 F25 180.000 0.0 1 +X1I const_8 C17 C20 C21 F24 180.000 0.0 1 +X1I sp2_sp2_1 C17 C20 C23 N27 180.000 5.0 2 +X1I const_9 N27 C23 C28 C29 0.000 0.0 1 +X1I const_10 C20 C23 N27 C30 180.000 0.0 1 +X1I const_11 C30 C26 C29 C28 0.000 0.0 1 +X1I const_12 C29 C26 C30 N27 0.000 0.0 1 +X1I const_13 C23 C28 C29 C26 0.000 0.0 1 +X1I const_14 F10 C02 C05 C04 180.000 0.0 1 +X1I const_15 F10 C02 C06 C09 0.000 0.0 1 +X1I const_16 C26 C30 N27 C23 0.000 0.0 1 +X1I const_17 C35 C31 C34 C33 0.000 0.0 1 +X1I const_18 C34 C31 C35 C32 0.000 0.0 1 +X1I const_19 N16 C32 C35 C31 0.000 0.0 1 +X1I const_20 C35 C32 N16 C33 0.000 0.0 1 +X1I const_21 C36 C33 C34 C31 180.000 0.0 1 +X1I sp2_sp2_2 N16 C33 C36 N38 180.000 5.0 2 +X1I const_22 C36 C33 N16 C32 180.000 0.0 1 +X1I const_23 N38 C36 C39 C40 0.000 0.0 1 +X1I const_24 C39 C36 N38 C41 0.000 0.0 1 +X1I const_25 C42 C37 C40 C39 180.000 0.0 1 +X1I const_26 C42 C37 C41 N38 180.000 0.0 1 +X1I sp2_sp2_3 C41 C37 C42 N43 180.000 5.0 2 +X1I const_27 C36 C39 C40 C37 0.000 0.0 1 +X1I const_28 C01 C03 C06 C02 0.000 0.0 1 +X1I const_29 C37 C41 N38 C36 0.000 0.0 1 +X1I sp2_sp2_4 C37 C42 N43 C44 180.000 5.0 2 +X1I sp2_sp3_1 N43 C44 C45 C46 0.000 20.0 6 +X1I sp2_sp2_5 C45 C44 N43 C42 180.000 5.0 2 +X1I sp3_sp3_1 C44 C45 C46 C47 180.000 10.0 3 +X1I sp2_sp3_2 C55 N54 C45 C44 0.000 20.0 6 +X1I sp2_sp3_3 C51 C47 C46 C45 -90.000 20.0 6 +X1I const_30 C46 C47 C50 C49 180.000 0.0 1 +X1I const_31 C46 C47 C51 C52 180.000 0.0 1 +X1I const_32 N53 C49 C50 C47 0.000 0.0 1 +X1I const_33 C50 C49 N53 C52 0.000 0.0 1 +X1I const_34 C47 C51 C52 N53 0.000 0.0 1 +X1I const_35 F08 C04 C05 C02 180.000 0.0 1 +X1I const_36 C51 C52 N53 C49 0.000 0.0 1 +X1I sp2_sp2_6 O56 C55 N54 C45 180.000 5.0 2 +X1I sp2_sp2_7 N54 C55 O56 C57 180.000 5.0 2 +X1I sp3_sp3_2 C61 C57 C59 H28 60.000 10.0 3 +X1I sp3_sp3_3 C61 C57 C60 H31 180.000 10.0 3 +X1I sp3_sp3_4 C60 C57 C61 H34 60.000 10.0 3 +X1I sp2_sp3_4 C61 C57 O56 C55 180.000 20.0 3 +X1I sp2_sp2_8 C02 C06 C09 C13 180.000 5.0 2 +X1I const_37 C13 C09 N12 C15 0.000 0.0 1 +X1I const_38 C06 C09 C13 C14 180.000 0.0 1 +X1I const_39 C14 C11 C15 N12 0.000 0.0 1 +X1I const_40 C15 C11 C14 C13 0.000 0.0 1 +X1I const_41 C09 C13 C14 C11 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +X1I chir_1 C45 N54 C44 C46 positive +X1I chir_2 C57 O56 C61 C60 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +X1I plan-12 IR07 0.060 +X1I plan-12 C03 0.060 +X1I plan-12 C06 0.060 +X1I plan-12 C01 0.060 +X1I plan-13 IR07 0.060 +X1I plan-13 N12 0.060 +X1I plan-13 C09 0.060 +X1I plan-13 C15 0.060 +X1I plan-14 IR07 0.060 +X1I plan-14 N38 0.060 +X1I plan-14 C41 0.060 +X1I plan-14 C36 0.060 +X1I plan-15 IR07 0.060 +X1I plan-15 C17 0.060 +X1I plan-15 C19 0.060 +X1I plan-15 C20 0.060 +X1I plan-16 IR07 0.060 +X1I plan-16 N16 0.060 +X1I plan-16 C33 0.060 +X1I plan-16 C32 0.060 +X1I plan-17 IR07 0.060 +X1I plan-17 N27 0.060 +X1I plan-17 C30 0.060 +X1I plan-17 C23 0.060 +X1I plan-1 C01 0.020 +X1I plan-1 C02 0.020 +X1I plan-1 C03 0.020 +X1I plan-1 C04 0.020 +X1I plan-1 C05 0.020 +X1I plan-1 C06 0.020 +X1I plan-1 C09 0.020 +X1I plan-1 F08 0.020 +X1I plan-1 F10 0.020 +X1I plan-1 H1 0.020 +X1I plan-1 H2 0.020 +X1I plan-2 C06 0.020 +X1I plan-2 C09 0.020 +X1I plan-2 C11 0.020 +X1I plan-2 C13 0.020 +X1I plan-2 C14 0.020 +X1I plan-2 C15 0.020 +X1I plan-2 H3 0.020 +X1I plan-2 H4 0.020 +X1I plan-2 H5 0.020 +X1I plan-2 H6 0.020 +X1I plan-2 N12 0.020 +X1I plan-3 C17 0.020 +X1I plan-3 C18 0.020 +X1I plan-3 C19 0.020 +X1I plan-3 C20 0.020 +X1I plan-3 C21 0.020 +X1I plan-3 C22 0.020 +X1I plan-3 C23 0.020 +X1I plan-3 F24 0.020 +X1I plan-3 F25 0.020 +X1I plan-3 H7 0.020 +X1I plan-3 H8 0.020 +X1I plan-4 C20 0.020 +X1I plan-4 C23 0.020 +X1I plan-4 C26 0.020 +X1I plan-4 C28 0.020 +X1I plan-4 C29 0.020 +X1I plan-4 C30 0.020 +X1I plan-4 H10 0.020 +X1I plan-4 H11 0.020 +X1I plan-4 H12 0.020 +X1I plan-4 H9 0.020 +X1I plan-4 N27 0.020 +X1I plan-5 C31 0.020 +X1I plan-5 C32 0.020 +X1I plan-5 C33 0.020 +X1I plan-5 C34 0.020 +X1I plan-5 C35 0.020 +X1I plan-5 C36 0.020 +X1I plan-5 H13 0.020 +X1I plan-5 H14 0.020 +X1I plan-5 H15 0.020 +X1I plan-5 H16 0.020 +X1I plan-5 N16 0.020 +X1I plan-6 C33 0.020 +X1I plan-6 C36 0.020 +X1I plan-6 C37 0.020 +X1I plan-6 C39 0.020 +X1I plan-6 C40 0.020 +X1I plan-6 C41 0.020 +X1I plan-6 C42 0.020 +X1I plan-6 H17 0.020 +X1I plan-6 H18 0.020 +X1I plan-6 H19 0.020 +X1I plan-6 N38 0.020 +X1I plan-7 C46 0.020 +X1I plan-7 C47 0.020 +X1I plan-7 C49 0.020 +X1I plan-7 C50 0.020 +X1I plan-7 C51 0.020 +X1I plan-7 C52 0.020 +X1I plan-7 H24 0.020 +X1I plan-7 H25 0.020 +X1I plan-7 H26 0.020 +X1I plan-7 H27 0.020 +X1I plan-7 N53 0.020 +X1I plan-8 C37 0.020 +X1I plan-8 C42 0.020 +X1I plan-8 H20 0.020 +X1I plan-8 N43 0.020 +X1I plan-9 C44 0.020 +X1I plan-9 C45 0.020 +X1I plan-9 N43 0.020 +X1I plan-9 O48 0.020 +X1I plan-10 C55 0.020 +X1I plan-10 N54 0.020 +X1I plan-10 O56 0.020 +X1I plan-10 O58 0.020 +X1I plan-11 C45 0.020 +X1I plan-11 C55 0.020 +X1I plan-11 H37 0.020 +X1I plan-11 N54 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +X1I ring-1 C01 YES +X1I ring-1 C02 YES +X1I ring-1 C03 YES +X1I ring-1 C04 YES +X1I ring-1 C05 YES +X1I ring-1 C06 YES +X1I ring-2 C09 YES +X1I ring-2 C11 YES +X1I ring-2 C13 YES +X1I ring-2 C14 YES +X1I ring-2 C15 YES +X1I ring-2 N12 YES +X1I ring-3 C17 YES +X1I ring-3 C18 YES +X1I ring-3 C19 YES +X1I ring-3 C20 YES +X1I ring-3 C21 YES +X1I ring-3 C22 YES +X1I ring-4 C23 YES +X1I ring-4 C26 YES +X1I ring-4 C28 YES +X1I ring-4 C29 YES +X1I ring-4 C30 YES +X1I ring-4 N27 YES +X1I ring-5 C31 YES +X1I ring-5 C32 YES +X1I ring-5 C33 YES +X1I ring-5 C34 YES +X1I ring-5 C35 YES +X1I ring-5 N16 YES +X1I ring-6 C36 YES +X1I ring-6 C37 YES +X1I ring-6 C39 YES +X1I ring-6 C40 YES +X1I ring-6 C41 YES +X1I ring-6 N38 YES +X1I ring-7 C47 YES +X1I ring-7 C49 YES +X1I ring-7 C50 YES +X1I ring-7 C51 YES +X1I ring-7 C52 YES +X1I ring-7 N53 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +X1I acedrg 311 'dictionary generator' +X1I 'acedrg_database' 12 'data source' +X1I rdkit 2019.09.1 'Chemoinformatics tool' +X1I servalcat 0.4.93 'optimization tool' +X1I metalCoord 0.1.63 'metal coordination analysis' diff --git a/x/X1O.cif b/x/X1O.cif new file mode 100644 index 000000000..12a0512fd --- /dev/null +++ b/x/X1O.cif @@ -0,0 +1,702 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +X1O X1O . NON-POLYMER 82 52 . + +data_comp_X1O +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +X1O IR07 IR07 IR IR 2.00 -12.255 -33.034 -9.056 +X1O C01 C01 C CR16 0 -14.029 -35.122 -10.428 +X1O C02 C02 C CR6 0 -12.209 -37.138 -10.048 +X1O C03 C03 C CR6 -1 -12.845 -34.841 -9.755 +X1O C04 C04 C CR6 0 -14.293 -36.387 -10.894 +X1O C05 C05 C CR16 0 -13.389 -37.403 -10.712 +X1O C06 C06 C CR6 0 -11.922 -35.858 -9.568 +X1O C09 C09 C CR6 0 -10.670 -35.474 -8.844 +X1O C11 C11 C CR16 0 -8.452 -34.506 -7.555 +X1O C13 C13 C CR16 0 -9.668 -36.351 -8.428 +X1O C14 C14 C CR16 0 -8.558 -35.855 -7.775 +X1O C15 C15 C CR16 0 -9.465 -33.690 -8.000 +X1O C17 C17 C CR6 -1 -13.154 -33.503 -7.303 +X1O C18 C18 C CR16 0 -14.689 -34.333 -5.128 +X1O C19 C19 C CR16 0 -12.579 -34.174 -6.230 +X1O C20 C20 C CR6 0 -14.513 -33.237 -7.275 +X1O C21 C21 C CR6 0 -15.272 -33.659 -6.182 +X1O C22 C22 C CR6 0 -13.341 -34.586 -5.164 +X1O C23 C23 C CR6 0 -15.050 -32.501 -8.463 +X1O C26 C26 C CR16 0 -15.773 -31.175 -10.750 +X1O C28 C28 C CR16 0 -16.392 -32.196 -8.696 +X1O C29 C29 C CR16 0 -16.745 -31.525 -9.848 +X1O C30 C30 C CR16 0 -14.471 -31.511 -10.470 +X1O C31 C31 C CR16 0 -8.533 -32.000 -12.002 +X1O C32 C32 C CR16 0 -10.425 -33.342 -11.574 +X1O C33 C33 C CR6 0 -10.255 -31.325 -10.484 +X1O C34 C34 C CR16 0 -9.054 -31.056 -11.144 +X1O C35 C35 C CR16 0 -9.226 -33.162 -12.223 +X1O C36 C36 C CR6 0 -10.920 -30.368 -9.556 +X1O C37 C37 C CR6 0 -12.254 -28.747 -7.774 +X1O C39 C39 C CR16 0 -10.659 -29.001 -9.543 +X1O C40 C40 C CR16 0 -11.342 -28.201 -8.651 +X1O C41 C41 C CR16 0 -12.436 -30.125 -7.834 +X1O C42 C42 C CH2 0 -13.008 -27.889 -6.781 +X1O C44 C44 C C 0 -14.840 -26.454 -7.905 +X1O C45 C45 C CH2 0 -15.986 -27.453 -7.820 +X1O C46 C46 C CH2 0 -16.785 -27.702 -9.123 +X1O C47 C47 C CR6 0 -18.280 -27.422 -9.131 +X1O C49 C49 C CR16 0 -20.507 -27.565 -8.243 +X1O C50 C50 C CR16 0 -19.160 -27.856 -8.145 +X1O C51 C51 C CR16 0 -18.853 -26.737 -10.197 +X1O C52 C52 C CR16 0 -20.214 -26.495 -10.214 +X1O F08 F08 F F 0 -15.461 -36.640 -11.544 +X1O F10 F10 F F 0 -11.354 -38.179 -9.905 +X1O F24 F24 F F 0 -16.605 -33.437 -6.089 +X1O F25 F25 F F 0 -12.757 -35.249 -4.130 +X1O N12 N12 N NRD6 1 -10.563 -34.144 -8.623 +X1O N16 N16 N NRD6 1 -10.946 -32.459 -10.704 +X1O N27 N27 N NRD6 1 -14.100 -32.176 -9.367 +X1O N38 N38 N NRD6 1 -11.794 -30.924 -8.695 +X1O N43 N43 N NH1 0 -13.626 -26.702 -7.385 +X1O N53 N53 N NRD6 0 -21.047 -26.897 -9.258 +X1O O48 O48 O O 0 -15.055 -25.349 -8.426 +X1O H1 H1 H H 0 -14.670 -34.452 -10.568 +X1O H2 H2 H H 0 -13.569 -38.255 -11.029 +X1O H3 H3 H H 0 -7.702 -34.146 -7.112 +X1O H4 H4 H H 0 -9.746 -37.271 -8.575 +X1O H5 H5 H H 0 -7.878 -36.441 -7.485 +X1O H6 H6 H H 0 -9.396 -32.762 -7.844 +X1O H7 H7 H H 0 -15.201 -34.609 -4.406 +X1O H8 H8 H H 0 -11.661 -34.366 -6.223 +X1O H9 H9 H H 0 -15.993 -30.715 -11.544 +X1O H10 H10 H H 0 -17.051 -32.434 -8.077 +X1O H11 H11 H H 0 -17.647 -31.303 -10.009 +X1O H12 H12 H H 0 -13.801 -31.277 -11.092 +X1O H13 H13 H H 0 -7.713 -31.843 -12.440 +X1O H14 H14 H H 0 -10.893 -34.147 -11.719 +X1O H15 H15 H H 0 -8.580 -30.259 -10.975 +X1O H16 H16 H H 0 -8.894 -33.818 -12.812 +X1O H17 H17 H H 0 -10.050 -28.617 -10.153 +X1O H18 H18 H H 0 -11.182 -27.271 -8.643 +X1O H19 H19 H H 0 -13.059 -30.520 -7.240 +X1O H20 H20 H H 0 -13.694 -28.429 -6.335 +X1O H21 H21 H H 0 -12.378 -27.590 -6.090 +X1O H22 H22 H H 0 -15.640 -28.304 -7.523 +X1O H23 H23 H H 0 -16.598 -27.135 -7.138 +X1O H24 H24 H H 0 -16.364 -27.181 -9.842 +X1O H25 H25 H H 0 -16.654 -28.639 -9.377 +X1O H26 H26 H H 0 -21.079 -27.860 -7.553 +X1O H27 H27 H H 0 -18.836 -28.329 -7.400 +X1O H28 H28 H H 0 -18.314 -26.427 -10.901 +X1O H29 H29 H H 0 -20.575 -26.019 -10.943 +X1O H30 H30 H H 0 -13.073 -26.009 -7.404 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +X1O C01 C[6a](C[6a]C[6a]F)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +X1O C02 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(F){1|F<1>,1|N<2>,2|C<3>} +X1O C03 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|F<1>} +X1O C04 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|F<1>} +X1O C05 C[6a](C[6a]C[6a]F)2(H){1|C<2>,1|C<3>,1|H<1>} +X1O C06 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]F)(C[6a]C[6a]){3|C<3>,3|H<1>} +X1O C09 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|F<1>,2|H<1>,3|C<3>} +X1O C11 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X1O C13 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +X1O C14 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +X1O C15 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X1O C17 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|F<1>} +X1O C18 C[6a](C[6a]C[6a]F)2(H){1|C<2>,1|C<3>,1|H<1>} +X1O C19 C[6a](C[6a]C[6a]F)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +X1O C20 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]F)(C[6a]C[6a]){3|C<3>,3|H<1>} +X1O C21 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(F){1|F<1>,1|N<2>,2|C<3>} +X1O C22 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|F<1>} +X1O C23 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|F<1>,2|H<1>,3|C<3>} +X1O C26 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X1O C28 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +X1O C29 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +X1O C30 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X1O C31 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +X1O C32 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X1O C33 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X1O C34 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +X1O C35 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X1O C36 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X1O C37 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CHHN){1|C<3>,1|H<1>} +X1O C39 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,2|C<3>} +X1O C40 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +X1O C41 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X1O C42 C(C[6a]C[6a]2)(NCH)(H)2 +X1O C44 C(CCHH)(NCH)(O) +X1O C45 C(CC[6a]HH)(CNO)(H)2 +X1O C46 C(C[6a]C[6a]2)(CCHH)(H)2 +X1O C47 C[6a](C[6a]C[6a]H)2(CCHH){1|N<2>,2|H<1>} +X1O C49 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +X1O C50 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X1O C51 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X1O C52 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +X1O F08 F(C[6a]C[6a]2) +X1O F10 F(C[6a]C[6a]2) +X1O F24 F(C[6a]C[6a]2) +X1O F25 F(C[6a]C[6a]2) +X1O N12 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>} +X1O N16 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +X1O N27 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>} +X1O N38 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +X1O N43 N(CC[6a]HH)(CCO)(H) +X1O N53 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +X1O O48 O(CCN) +X1O H1 H(C[6a]C[6a]2) +X1O H2 H(C[6a]C[6a]2) +X1O H3 H(C[6a]C[6a]2) +X1O H4 H(C[6a]C[6a]2) +X1O H5 H(C[6a]C[6a]2) +X1O H6 H(C[6a]C[6a]N[6a]) +X1O H7 H(C[6a]C[6a]2) +X1O H8 H(C[6a]C[6a]2) +X1O H9 H(C[6a]C[6a]2) +X1O H10 H(C[6a]C[6a]2) +X1O H11 H(C[6a]C[6a]2) +X1O H12 H(C[6a]C[6a]N[6a]) +X1O H13 H(C[6a]C[6a]2) +X1O H14 H(C[6a]C[6a]N[6a]) +X1O H15 H(C[6a]C[6a]2) +X1O H16 H(C[6a]C[6a]2) +X1O H17 H(C[6a]C[6a]2) +X1O H18 H(C[6a]C[6a]2) +X1O H19 H(C[6a]C[6a]N[6a]) +X1O H20 H(CC[6a]HN) +X1O H21 H(CC[6a]HN) +X1O H22 H(CCCH) +X1O H23 H(CCCH) +X1O H24 H(CC[6a]CH) +X1O H25 H(CC[6a]CH) +X1O H26 H(C[6a]C[6a]N[6a]) +X1O H27 H(C[6a]C[6a]2) +X1O H28 H(C[6a]C[6a]2) +X1O H29 H(C[6a]C[6a]N[6a]) +X1O H30 H(NCC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +X1O N16 IR07 SINGLE n 2.15 0.03 2.15 0.03 +X1O C03 IR07 SINGLE n 2.01 0.02 2.01 0.02 +X1O N27 IR07 SINGLE n 2.04 0.03 2.04 0.03 +X1O IR07 N38 SINGLE n 2.15 0.03 2.15 0.03 +X1O IR07 N12 SINGLE n 2.04 0.03 2.04 0.03 +X1O IR07 C17 SINGLE n 2.01 0.02 2.01 0.02 +X1O C04 F08 SINGLE n 1.360 0.0122 1.360 0.0122 +X1O C31 C35 DOUBLE y 1.373 0.0140 1.373 0.0140 +X1O C31 C34 SINGLE y 1.379 0.0146 1.379 0.0146 +X1O C32 C35 SINGLE y 1.376 0.0147 1.376 0.0147 +X1O C04 C05 SINGLE y 1.372 0.0100 1.372 0.0100 +X1O C01 C04 DOUBLE y 1.376 0.0108 1.376 0.0108 +X1O C02 C05 DOUBLE y 1.378 0.0100 1.378 0.0100 +X1O C33 C34 DOUBLE y 1.384 0.0155 1.384 0.0155 +X1O C51 C52 DOUBLE y 1.382 0.0100 1.382 0.0100 +X1O C52 N53 SINGLE y 1.332 0.0156 1.332 0.0156 +X1O C32 N16 DOUBLE y 1.341 0.0174 1.341 0.0174 +X1O C01 C03 SINGLE y 1.391 0.0200 1.391 0.0200 +X1O C02 F10 SINGLE n 1.356 0.0143 1.356 0.0143 +X1O C02 C06 SINGLE y 1.386 0.0104 1.386 0.0104 +X1O C44 O48 DOUBLE n 1.234 0.0183 1.234 0.0183 +X1O C47 C51 SINGLE y 1.387 0.0100 1.387 0.0100 +X1O C26 C30 DOUBLE y 1.376 0.0147 1.376 0.0147 +X1O C26 C29 SINGLE y 1.373 0.0140 1.373 0.0140 +X1O C30 N27 SINGLE y 1.341 0.0161 1.341 0.0161 +X1O C33 N16 SINGLE y 1.344 0.0153 1.344 0.0153 +X1O C33 C36 SINGLE n 1.483 0.0121 1.483 0.0121 +X1O C03 C06 DOUBLE y 1.391 0.0200 1.391 0.0200 +X1O C06 C09 SINGLE n 1.488 0.0100 1.488 0.0100 +X1O C49 N53 DOUBLE y 1.332 0.0156 1.332 0.0156 +X1O C46 C47 SINGLE n 1.511 0.0110 1.511 0.0110 +X1O C45 C46 SINGLE n 1.525 0.0186 1.525 0.0186 +X1O C36 C39 DOUBLE y 1.389 0.0100 1.389 0.0100 +X1O C36 N38 SINGLE y 1.345 0.0100 1.345 0.0100 +X1O C39 C40 SINGLE y 1.382 0.0100 1.382 0.0100 +X1O C28 C29 DOUBLE y 1.380 0.0125 1.380 0.0125 +X1O C44 N43 SINGLE n 1.330 0.0100 1.330 0.0100 +X1O C44 C45 SINGLE n 1.513 0.0100 1.513 0.0100 +X1O C23 N27 DOUBLE y 1.348 0.0131 1.348 0.0131 +X1O C47 C50 DOUBLE y 1.387 0.0100 1.387 0.0100 +X1O C09 C13 DOUBLE y 1.389 0.0116 1.389 0.0116 +X1O C09 N12 SINGLE y 1.348 0.0131 1.348 0.0131 +X1O C41 N38 DOUBLE y 1.335 0.0100 1.335 0.0100 +X1O C13 C14 SINGLE y 1.380 0.0125 1.380 0.0125 +X1O C42 N43 SINGLE n 1.457 0.0115 1.457 0.0115 +X1O C37 C40 DOUBLE y 1.379 0.0157 1.379 0.0157 +X1O C15 N12 DOUBLE y 1.341 0.0161 1.341 0.0161 +X1O C49 C50 SINGLE y 1.382 0.0100 1.382 0.0100 +X1O C23 C28 SINGLE y 1.389 0.0116 1.389 0.0116 +X1O C20 C23 SINGLE n 1.488 0.0100 1.488 0.0100 +X1O C37 C41 SINGLE y 1.377 0.0187 1.377 0.0187 +X1O C11 C14 DOUBLE y 1.373 0.0140 1.373 0.0140 +X1O C37 C42 SINGLE n 1.510 0.0100 1.510 0.0100 +X1O C11 C15 SINGLE y 1.376 0.0147 1.376 0.0147 +X1O C17 C20 DOUBLE y 1.391 0.0200 1.391 0.0200 +X1O C17 C19 SINGLE y 1.391 0.0200 1.391 0.0200 +X1O C20 C21 SINGLE y 1.386 0.0104 1.386 0.0104 +X1O C19 C22 DOUBLE y 1.376 0.0108 1.376 0.0108 +X1O C21 F24 SINGLE n 1.356 0.0143 1.356 0.0143 +X1O C18 C21 DOUBLE y 1.378 0.0100 1.378 0.0100 +X1O C18 C22 SINGLE y 1.372 0.0100 1.372 0.0100 +X1O C22 F25 SINGLE n 1.360 0.0122 1.360 0.0122 +X1O C01 H1 SINGLE n 1.085 0.0150 0.943 0.0200 +X1O C05 H2 SINGLE n 1.085 0.0150 0.927 0.0200 +X1O C11 H3 SINGLE n 1.085 0.0150 0.943 0.0187 +X1O C13 H4 SINGLE n 1.085 0.0150 0.943 0.0188 +X1O C14 H5 SINGLE n 1.085 0.0150 0.943 0.0195 +X1O C15 H6 SINGLE n 1.085 0.0150 0.944 0.0200 +X1O C18 H7 SINGLE n 1.085 0.0150 0.927 0.0200 +X1O C19 H8 SINGLE n 1.085 0.0150 0.943 0.0200 +X1O C26 H9 SINGLE n 1.085 0.0150 0.943 0.0187 +X1O C28 H10 SINGLE n 1.085 0.0150 0.943 0.0188 +X1O C29 H11 SINGLE n 1.085 0.0150 0.943 0.0195 +X1O C30 H12 SINGLE n 1.085 0.0150 0.944 0.0200 +X1O C31 H13 SINGLE n 1.085 0.0150 0.943 0.0195 +X1O C32 H14 SINGLE n 1.085 0.0150 0.944 0.0200 +X1O C34 H15 SINGLE n 1.085 0.0150 0.944 0.0200 +X1O C35 H16 SINGLE n 1.085 0.0150 0.943 0.0187 +X1O C39 H17 SINGLE n 1.085 0.0150 0.944 0.0130 +X1O C40 H18 SINGLE n 1.085 0.0150 0.944 0.0143 +X1O C41 H19 SINGLE n 1.085 0.0150 0.947 0.0200 +X1O C42 H20 SINGLE n 1.092 0.0100 0.981 0.0141 +X1O C42 H21 SINGLE n 1.092 0.0100 0.981 0.0141 +X1O C45 H22 SINGLE n 1.092 0.0100 0.971 0.0178 +X1O C45 H23 SINGLE n 1.092 0.0100 0.971 0.0178 +X1O C46 H24 SINGLE n 1.092 0.0100 0.982 0.0162 +X1O C46 H25 SINGLE n 1.092 0.0100 0.982 0.0162 +X1O C49 H26 SINGLE n 1.085 0.0150 0.943 0.0157 +X1O C50 H27 SINGLE n 1.085 0.0150 0.940 0.0102 +X1O C51 H28 SINGLE n 1.085 0.0150 0.940 0.0102 +X1O C52 H29 SINGLE n 1.085 0.0150 0.943 0.0157 +X1O N43 H30 SINGLE n 1.013 0.0120 0.885 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +X1O IR07 N16 C32 121.2895 5.0 +X1O IR07 N16 C33 121.2895 5.0 +X1O IR07 C03 C01 119.6745 5.0 +X1O IR07 C03 C06 119.6745 5.0 +X1O IR07 N27 C30 121.0725 5.0 +X1O IR07 N27 C23 121.0725 5.0 +X1O IR07 N38 C36 121.0015 5.0 +X1O IR07 N38 C41 121.0015 5.0 +X1O IR07 N12 C09 121.0725 5.0 +X1O IR07 N12 C15 121.0725 5.0 +X1O IR07 C17 C20 119.6745 5.0 +X1O IR07 C17 C19 119.6745 5.0 +X1O C04 C01 C03 120.651 2.08 +X1O C04 C01 H1 118.985 1.50 +X1O C03 C01 H1 120.364 1.50 +X1O C05 C02 F10 118.608 1.50 +X1O C05 C02 C06 120.656 1.61 +X1O F10 C02 C06 120.735 1.50 +X1O C01 C03 C06 120.651 3.00 +X1O F08 C04 C05 119.583 1.50 +X1O F08 C04 C01 120.542 2.71 +X1O C05 C04 C01 119.875 1.50 +X1O C04 C05 C02 117.517 1.50 +X1O C04 C05 H2 121.329 1.50 +X1O C02 C05 H2 121.154 1.50 +X1O C02 C06 C03 120.651 2.08 +X1O C02 C06 C09 119.775 1.50 +X1O C03 C06 C09 119.575 1.87 +X1O C06 C09 C13 121.708 1.50 +X1O C06 C09 N12 116.843 1.81 +X1O C13 C09 N12 121.448 1.50 +X1O C14 C11 C15 118.490 1.50 +X1O C14 C11 H3 120.818 1.50 +X1O C15 C11 H3 120.683 1.50 +X1O C09 C13 C14 119.290 1.50 +X1O C09 C13 H4 120.202 1.50 +X1O C14 C13 H4 120.508 1.50 +X1O C13 C14 C11 119.268 1.50 +X1O C13 C14 H5 120.272 1.50 +X1O C11 C14 H5 120.459 1.50 +X1O N12 C15 C11 123.660 1.50 +X1O N12 C15 H6 117.868 1.86 +X1O C11 C15 H6 118.470 1.50 +X1O C20 C17 C19 120.651 3.00 +X1O C21 C18 C22 117.517 1.50 +X1O C21 C18 H7 121.154 1.50 +X1O C22 C18 H7 121.329 1.50 +X1O C17 C19 C22 120.651 2.08 +X1O C17 C19 H8 120.364 1.50 +X1O C22 C19 H8 118.985 1.50 +X1O C23 C20 C17 119.575 1.87 +X1O C23 C20 C21 119.775 1.50 +X1O C17 C20 C21 120.651 2.08 +X1O C20 C21 F24 120.735 1.50 +X1O C20 C21 C18 120.656 1.61 +X1O F24 C21 C18 118.608 1.50 +X1O C19 C22 C18 119.875 1.50 +X1O C19 C22 F25 120.542 2.71 +X1O C18 C22 F25 119.583 1.50 +X1O N27 C23 C28 121.448 1.50 +X1O N27 C23 C20 116.843 1.81 +X1O C28 C23 C20 121.708 1.50 +X1O C30 C26 C29 118.490 1.50 +X1O C30 C26 H9 120.683 1.50 +X1O C29 C26 H9 120.818 1.50 +X1O C29 C28 C23 119.290 1.50 +X1O C29 C28 H10 120.508 1.50 +X1O C23 C28 H10 120.202 1.50 +X1O C26 C29 C28 119.268 1.50 +X1O C26 C29 H11 120.459 1.50 +X1O C28 C29 H11 120.272 1.50 +X1O C26 C30 N27 123.660 1.50 +X1O C26 C30 H12 118.470 1.50 +X1O N27 C30 H12 117.868 1.86 +X1O C35 C31 C34 119.277 1.50 +X1O C35 C31 H13 120.455 1.50 +X1O C34 C31 H13 120.268 1.50 +X1O C35 C32 N16 123.665 1.50 +X1O C35 C32 H14 118.470 1.50 +X1O N16 C32 H14 117.868 1.86 +X1O C34 C33 N16 122.085 1.50 +X1O C34 C33 C36 121.334 1.50 +X1O N16 C33 C36 116.581 1.50 +X1O C31 C34 C33 119.060 1.50 +X1O C31 C34 H15 120.573 1.50 +X1O C33 C34 H15 120.367 1.50 +X1O C31 C35 C32 118.494 1.50 +X1O C31 C35 H16 120.818 1.50 +X1O C32 C35 H16 120.683 1.50 +X1O C33 C36 C39 121.379 1.50 +X1O C33 C36 N38 116.626 1.50 +X1O C39 C36 N38 121.995 1.50 +X1O C40 C37 C41 117.015 1.50 +X1O C40 C37 C42 122.157 1.50 +X1O C41 C37 C42 120.828 1.50 +X1O C36 C39 C40 119.243 1.50 +X1O C36 C39 H17 120.366 1.50 +X1O C40 C39 H17 120.391 1.50 +X1O C39 C40 C37 120.688 1.50 +X1O C39 C40 H18 119.496 1.50 +X1O C37 C40 H18 119.815 1.50 +X1O N38 C41 C37 123.061 1.50 +X1O N38 C41 H19 118.439 1.50 +X1O C37 C41 H19 118.500 1.50 +X1O N43 C42 C37 113.441 1.50 +X1O N43 C42 H20 108.941 1.50 +X1O N43 C42 H21 108.941 1.50 +X1O C37 C42 H20 108.985 1.50 +X1O C37 C42 H21 108.985 1.50 +X1O H20 C42 H21 107.905 1.50 +X1O O48 C44 N43 122.384 1.50 +X1O O48 C44 C45 121.618 1.50 +X1O N43 C44 C45 115.998 2.17 +X1O C46 C45 C44 112.904 3.00 +X1O C46 C45 H22 109.012 1.50 +X1O C46 C45 H23 109.012 1.50 +X1O C44 C45 H22 108.683 1.50 +X1O C44 C45 H23 108.683 1.50 +X1O H22 C45 H23 108.265 1.50 +X1O C47 C46 C45 113.705 2.48 +X1O C47 C46 H24 108.886 1.50 +X1O C47 C46 H25 108.886 1.50 +X1O C45 C46 H24 108.651 1.50 +X1O C45 C46 H25 108.651 1.50 +X1O H24 C46 H25 107.667 2.49 +X1O C51 C47 C46 121.652 3.00 +X1O C51 C47 C50 116.697 1.50 +X1O C46 C47 C50 121.652 3.00 +X1O N53 C49 C50 123.609 1.50 +X1O N53 C49 H26 118.027 1.50 +X1O C50 C49 H26 118.365 1.50 +X1O C47 C50 C49 119.668 1.50 +X1O C47 C50 H27 120.118 1.50 +X1O C49 C50 H27 120.215 1.50 +X1O C52 C51 C47 119.668 1.50 +X1O C52 C51 H28 120.215 1.50 +X1O C47 C51 H28 120.118 1.50 +X1O C51 C52 N53 123.609 1.50 +X1O C51 C52 H29 118.365 1.50 +X1O N53 C52 H29 118.027 1.50 +X1O C09 N12 C15 117.855 1.50 +X1O C32 N16 C33 117.421 1.50 +X1O C30 N27 C23 117.855 1.50 +X1O C36 N38 C41 117.997 1.50 +X1O C44 N43 C42 122.965 2.13 +X1O C44 N43 H30 118.443 2.87 +X1O C42 N43 H30 118.591 3.00 +X1O C52 N53 C49 116.751 2.24 +X1O N16 IR07 C03 97.34 4.18 +X1O N16 IR07 C17 172.9 3.32 +X1O N16 IR07 N27 92.71 4.98 +X1O N16 IR07 N12 92.71 4.98 +X1O N16 IR07 N38 77.38 5.81 +X1O C03 IR07 C17 88.15 2.82 +X1O C03 IR07 N27 87.52 7.25 +X1O C03 IR07 N12 87.52 7.25 +X1O C03 IR07 N38 172.9 3.32 +X1O C17 IR07 N27 87.52 7.25 +X1O C17 IR07 N12 87.52 7.25 +X1O C17 IR07 N38 97.34 4.18 +X1O N27 IR07 N12 172.64 2.23 +X1O N27 IR07 N38 92.71 4.98 +X1O N12 IR07 N38 92.71 4.98 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +X1O const_0 C04 C01 C03 C06 0.000 0.0 1 +X1O const_1 C03 C01 C04 F08 180.000 0.0 1 +X1O const_2 C11 C15 N12 C09 0.000 0.0 1 +X1O const_3 C20 C17 C19 C22 0.000 0.0 1 +X1O const_4 C19 C17 C20 C23 180.000 0.0 1 +X1O const_5 C22 C18 C21 F24 180.000 0.0 1 +X1O const_6 C21 C18 C22 F25 180.000 0.0 1 +X1O const_7 C17 C19 C22 F25 180.000 0.0 1 +X1O const_8 C23 C20 C21 F24 0.000 0.0 1 +X1O sp2_sp2_1 C17 C20 C23 N27 180.000 5.0 2 +X1O const_9 N27 C23 C28 C29 0.000 0.0 1 +X1O const_10 C28 C23 N27 C30 0.000 0.0 1 +X1O const_11 C30 C26 C29 C28 0.000 0.0 1 +X1O const_12 C29 C26 C30 N27 0.000 0.0 1 +X1O const_13 C23 C28 C29 C26 0.000 0.0 1 +X1O const_14 F10 C02 C05 C04 180.000 0.0 1 +X1O const_15 F10 C02 C06 C03 180.000 0.0 1 +X1O const_16 C26 C30 N27 C23 0.000 0.0 1 +X1O const_17 C35 C31 C34 C33 0.000 0.0 1 +X1O const_18 C34 C31 C35 C32 0.000 0.0 1 +X1O const_19 N16 C32 C35 C31 0.000 0.0 1 +X1O const_20 C35 C32 N16 C33 0.000 0.0 1 +X1O const_21 N16 C33 C34 C31 0.000 0.0 1 +X1O sp2_sp2_2 C34 C33 C36 C39 180.000 5.0 2 +X1O const_22 C34 C33 N16 C32 0.000 0.0 1 +X1O const_23 C33 C36 C39 C40 180.000 0.0 1 +X1O const_24 C33 C36 N38 C41 180.000 0.0 1 +X1O const_25 C42 C37 C40 C39 180.000 0.0 1 +X1O const_26 C42 C37 C41 N38 180.000 0.0 1 +X1O sp2_sp3_1 C40 C37 C42 N43 -90.000 20.0 6 +X1O const_27 C36 C39 C40 C37 0.000 0.0 1 +X1O const_28 C01 C03 C06 C02 0.000 0.0 1 +X1O const_29 C37 C41 N38 C36 0.000 0.0 1 +X1O sp2_sp3_2 C44 N43 C42 C37 120.000 20.0 6 +X1O sp2_sp3_3 O48 C44 C45 C46 120.000 20.0 6 +X1O sp2_sp2_3 O48 C44 N43 C42 0.000 5.0 2 +X1O sp3_sp3_1 C44 C45 C46 C47 180.000 10.0 3 +X1O sp2_sp3_4 C51 C47 C46 C45 -90.000 20.0 6 +X1O const_30 C46 C47 C50 C49 180.000 0.0 1 +X1O const_31 C46 C47 C51 C52 180.000 0.0 1 +X1O const_32 N53 C49 C50 C47 0.000 0.0 1 +X1O const_33 C50 C49 N53 C52 0.000 0.0 1 +X1O const_34 C47 C51 C52 N53 0.000 0.0 1 +X1O const_35 F08 C04 C05 C02 180.000 0.0 1 +X1O const_36 C51 C52 N53 C49 0.000 0.0 1 +X1O sp2_sp2_4 C02 C06 C09 C13 180.000 5.0 2 +X1O const_37 C06 C09 N12 C15 180.000 0.0 1 +X1O const_38 C06 C09 C13 C14 180.000 0.0 1 +X1O const_39 C14 C11 C15 N12 0.000 0.0 1 +X1O const_40 C15 C11 C14 C13 0.000 0.0 1 +X1O const_41 C09 C13 C14 C11 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +X1O plan-10 IR07 0.060 +X1O plan-10 N16 0.060 +X1O plan-10 C32 0.060 +X1O plan-10 C33 0.060 +X1O plan-11 IR07 0.060 +X1O plan-11 C03 0.060 +X1O plan-11 C01 0.060 +X1O plan-11 C06 0.060 +X1O plan-12 IR07 0.060 +X1O plan-12 N27 0.060 +X1O plan-12 C30 0.060 +X1O plan-12 C23 0.060 +X1O plan-13 IR07 0.060 +X1O plan-13 N38 0.060 +X1O plan-13 C36 0.060 +X1O plan-13 C41 0.060 +X1O plan-14 IR07 0.060 +X1O plan-14 N12 0.060 +X1O plan-14 C09 0.060 +X1O plan-14 C15 0.060 +X1O plan-15 IR07 0.060 +X1O plan-15 C17 0.060 +X1O plan-15 C20 0.060 +X1O plan-15 C19 0.060 +X1O plan-1 C01 0.020 +X1O plan-1 C02 0.020 +X1O plan-1 C03 0.020 +X1O plan-1 C04 0.020 +X1O plan-1 C05 0.020 +X1O plan-1 C06 0.020 +X1O plan-1 C09 0.020 +X1O plan-1 F08 0.020 +X1O plan-1 F10 0.020 +X1O plan-1 H1 0.020 +X1O plan-1 H2 0.020 +X1O plan-2 C06 0.020 +X1O plan-2 C09 0.020 +X1O plan-2 C11 0.020 +X1O plan-2 C13 0.020 +X1O plan-2 C14 0.020 +X1O plan-2 C15 0.020 +X1O plan-2 H3 0.020 +X1O plan-2 H4 0.020 +X1O plan-2 H5 0.020 +X1O plan-2 H6 0.020 +X1O plan-2 N12 0.020 +X1O plan-3 C17 0.020 +X1O plan-3 C18 0.020 +X1O plan-3 C19 0.020 +X1O plan-3 C20 0.020 +X1O plan-3 C21 0.020 +X1O plan-3 C22 0.020 +X1O plan-3 C23 0.020 +X1O plan-3 F24 0.020 +X1O plan-3 F25 0.020 +X1O plan-3 H7 0.020 +X1O plan-3 H8 0.020 +X1O plan-4 C20 0.020 +X1O plan-4 C23 0.020 +X1O plan-4 C26 0.020 +X1O plan-4 C28 0.020 +X1O plan-4 C29 0.020 +X1O plan-4 C30 0.020 +X1O plan-4 H10 0.020 +X1O plan-4 H11 0.020 +X1O plan-4 H12 0.020 +X1O plan-4 H9 0.020 +X1O plan-4 N27 0.020 +X1O plan-5 C31 0.020 +X1O plan-5 C32 0.020 +X1O plan-5 C33 0.020 +X1O plan-5 C34 0.020 +X1O plan-5 C35 0.020 +X1O plan-5 C36 0.020 +X1O plan-5 H13 0.020 +X1O plan-5 H14 0.020 +X1O plan-5 H15 0.020 +X1O plan-5 H16 0.020 +X1O plan-5 N16 0.020 +X1O plan-6 C33 0.020 +X1O plan-6 C36 0.020 +X1O plan-6 C37 0.020 +X1O plan-6 C39 0.020 +X1O plan-6 C40 0.020 +X1O plan-6 C41 0.020 +X1O plan-6 C42 0.020 +X1O plan-6 H17 0.020 +X1O plan-6 H18 0.020 +X1O plan-6 H19 0.020 +X1O plan-6 N38 0.020 +X1O plan-7 C46 0.020 +X1O plan-7 C47 0.020 +X1O plan-7 C49 0.020 +X1O plan-7 C50 0.020 +X1O plan-7 C51 0.020 +X1O plan-7 C52 0.020 +X1O plan-7 H26 0.020 +X1O plan-7 H27 0.020 +X1O plan-7 H28 0.020 +X1O plan-7 H29 0.020 +X1O plan-7 N53 0.020 +X1O plan-8 C44 0.020 +X1O plan-8 C45 0.020 +X1O plan-8 N43 0.020 +X1O plan-8 O48 0.020 +X1O plan-9 C42 0.020 +X1O plan-9 C44 0.020 +X1O plan-9 H30 0.020 +X1O plan-9 N43 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +X1O ring-1 C01 YES +X1O ring-1 C02 YES +X1O ring-1 C03 YES +X1O ring-1 C04 YES +X1O ring-1 C05 YES +X1O ring-1 C06 YES +X1O ring-2 C09 YES +X1O ring-2 C11 YES +X1O ring-2 C13 YES +X1O ring-2 C14 YES +X1O ring-2 C15 YES +X1O ring-2 N12 YES +X1O ring-3 C17 YES +X1O ring-3 C18 YES +X1O ring-3 C19 YES +X1O ring-3 C20 YES +X1O ring-3 C21 YES +X1O ring-3 C22 YES +X1O ring-4 C23 YES +X1O ring-4 C26 YES +X1O ring-4 C28 YES +X1O ring-4 C29 YES +X1O ring-4 C30 YES +X1O ring-4 N27 YES +X1O ring-5 C31 YES +X1O ring-5 C32 YES +X1O ring-5 C33 YES +X1O ring-5 C34 YES +X1O ring-5 C35 YES +X1O ring-5 N16 YES +X1O ring-6 C36 YES +X1O ring-6 C37 YES +X1O ring-6 C39 YES +X1O ring-6 C40 YES +X1O ring-6 C41 YES +X1O ring-6 N38 YES +X1O ring-7 C47 YES +X1O ring-7 C49 YES +X1O ring-7 C50 YES +X1O ring-7 C51 YES +X1O ring-7 C52 YES +X1O ring-7 N53 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +X1O acedrg 311 'dictionary generator' +X1O 'acedrg_database' 12 'data source' +X1O rdkit 2019.09.1 'Chemoinformatics tool' +X1O servalcat 0.4.93 'optimization tool' +X1O metalCoord 0.1.63 'metal coordination analysis' diff --git a/x/X2B.cif b/x/X2B.cif new file mode 100644 index 000000000..8088d06db --- /dev/null +++ b/x/X2B.cif @@ -0,0 +1,922 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +X2B X2B . NON-POLYMER 108 65 . + +data_comp_X2B +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +X2B IR07 IR07 IR IR 2.00 -25.329 -15.582 -6.236 +X2B C01 C01 C CR16 0 -22.746 -17.100 -5.519 +X2B C02 C02 C CR16 0 -24.169 -19.212 -4.470 +X2B C03 C03 C CR6 -1 -24.147 -17.037 -5.484 +X2B C04 C04 C CR16 0 -22.079 -18.198 -5.045 +X2B C05 C05 C CR16 0 -22.787 -19.248 -4.525 +X2B C06 C06 C CR6 0 -24.885 -18.111 -4.964 +X2B C08 C08 C CR6 0 -26.379 -18.006 -4.910 +X2B C09 C09 C CR66 0 -29.123 -17.715 -4.852 +X2B C11 C11 C CR16 0 -27.212 -19.126 -4.643 +X2B C12 C12 C CR16 0 -28.565 -18.980 -4.613 +X2B C13 C13 C CR66 0 -28.246 -16.639 -5.129 +X2B C15 C15 C CR6 -1 -23.823 -14.850 -7.380 +X2B C16 C16 C CR16 0 -21.886 -13.491 -8.816 +X2B C17 C17 C CR16 0 -23.519 -15.197 -8.706 +X2B C18 C18 C CR6 0 -23.130 -13.818 -6.759 +X2B C19 C19 C CR16 0 -22.157 -13.136 -7.506 +X2B C20 C20 C CR16 0 -22.568 -14.516 -9.415 +X2B C21 C21 C CR6 0 -23.485 -13.511 -5.341 +X2B C22 C22 C CR66 0 -24.224 -13.013 -2.734 +X2B C24 C24 C CR16 0 -22.947 -12.394 -4.648 +X2B C25 C25 C CR16 0 -23.311 -12.151 -3.360 +X2B C26 C26 C CR66 0 -24.735 -14.106 -3.478 +X2B C27 C27 C CR16 0 -28.131 -12.124 -8.335 +X2B C28 C28 C CR16 0 -26.584 -12.713 -6.660 +X2B C29 C29 C CR6 0 -27.139 -14.305 -8.235 +X2B C30 C30 C CR16 0 -27.988 -13.389 -8.865 +X2B C31 C31 C CR16 0 -27.421 -11.778 -7.216 +X2B C32 C32 C CR6 0 -26.896 -15.697 -8.730 +X2B C33 C33 C CR6 0 -26.348 -18.287 -9.496 +X2B C35 C35 C CR16 0 -27.324 -16.156 -9.974 +X2B C36 C36 C CR16 0 -27.037 -17.453 -10.346 +X2B C37 C37 C CR16 0 -25.964 -17.763 -8.279 +X2B C38 C38 C CR16 0 -28.809 -15.369 -5.367 +X2B C39 C39 C CR16 0 -30.160 -15.184 -5.320 +X2B C40 C40 C CR16 0 -31.021 -16.251 -5.043 +X2B C41 C41 C CR16 0 -30.519 -17.493 -4.822 +X2B C42 C42 C CR16 0 -25.652 -14.966 -2.841 +X2B C43 C43 C CR16 0 -26.028 -14.753 -1.547 +X2B C44 C44 C CR16 0 -25.518 -13.674 -0.819 +X2B C45 C45 C CR16 0 -24.637 -12.818 -1.397 +X2B C46 C46 C CH2 0 -26.011 -19.716 -9.861 +X2B C48 C48 C C 0 -23.732 -20.620 -9.389 +X2B C49 C49 C CH1 0 -22.239 -20.636 -9.756 +X2B C50 C50 C CH2 0 -21.771 -22.035 -10.223 +X2B C53 C53 C C 0 -20.371 -19.406 -8.286 +X2B C54 C54 C CR6 0 -19.762 -18.407 -9.260 +X2B C56 C56 C CR6 0 -20.284 -22.290 -10.195 +X2B C57 C57 C CR16 0 -18.312 -23.160 -9.146 +X2B C59 C59 C CR16 0 -18.095 -22.145 -11.161 +X2B C60 C60 C CR16 0 -19.452 -21.888 -11.231 +X2B C61 C61 C CR16 0 -19.677 -22.946 -9.133 +X2B C62 C62 C CR16 0 -18.626 -17.765 -8.763 +X2B C63 C63 C CR16 0 -20.176 -18.038 -10.540 +X2B C64 C64 C CR16 0 -19.485 -17.093 -11.279 +X2B C65 C65 C CR16 0 -18.371 -16.484 -10.764 +X2B C66 C66 C CR16 0 -17.942 -16.819 -9.509 +X2B N10 N10 N NRD6 1 -26.880 -16.804 -5.190 +X2B N14 N14 N NRD6 1 -26.434 -13.961 -7.141 +X2B N23 N23 N NRD6 1 -24.373 -14.337 -4.787 +X2B N34 N34 N NRD6 1 -26.211 -16.504 -7.892 +X2B N47 N47 N NH1 0 -24.590 -19.911 -10.159 +X2B N52 N52 N NH1 0 -21.472 -20.157 -8.567 +X2B N58 N58 N NRD6 0 -17.515 -22.772 -10.140 +X2B O51 O51 O O 0 -24.087 -21.259 -8.384 +X2B O55 O55 O O 0 -19.903 -19.490 -7.144 +X2B H1 H1 H H 0 -22.242 -16.392 -5.871 +X2B H2 H2 H H 0 -24.625 -19.950 -4.105 +X2B H3 H3 H H 0 -21.136 -18.235 -5.076 +X2B H4 H4 H H 0 -22.327 -20.006 -4.196 +X2B H5 H5 H H 0 -26.836 -19.975 -4.478 +X2B H6 H6 H H 0 -29.122 -19.715 -4.418 +X2B H7 H7 H H 0 -21.225 -13.020 -9.301 +X2B H8 H8 H H 0 -23.977 -15.892 -9.133 +X2B H9 H9 H H 0 -21.669 -12.430 -7.120 +X2B H10 H10 H H 0 -22.377 -14.750 -10.310 +X2B H11 H11 H H 0 -22.333 -11.817 -5.070 +X2B H12 H12 H H 0 -22.950 -11.418 -2.890 +X2B H13 H13 H H 0 -28.710 -11.501 -8.744 +X2B H14 H14 H H 0 -26.103 -12.477 -5.886 +X2B H15 H15 H H 0 -28.479 -13.634 -9.629 +X2B H16 H16 H H 0 -27.500 -10.917 -6.839 +X2B H17 H17 H H 0 -27.792 -15.591 -10.567 +X2B H18 H18 H H 0 -27.323 -17.771 -11.188 +X2B H19 H19 H H 0 -25.484 -18.322 -7.693 +X2B H20 H20 H H 0 -28.254 -14.648 -5.540 +X2B H21 H21 H H 0 -30.517 -14.325 -5.478 +X2B H22 H22 H H 0 -31.954 -16.108 -5.016 +X2B H23 H23 H H 0 -31.103 -18.205 -4.629 +X2B H24 H24 H H 0 -25.997 -15.689 -3.302 +X2B H25 H25 H H 0 -26.641 -15.343 -1.138 +X2B H26 H26 H H 0 -25.789 -13.539 0.076 +X2B H27 H27 H H 0 -24.295 -12.095 -0.901 +X2B H28 H28 H H 0 -26.277 -20.302 -9.122 +X2B H29 H29 H H 0 -26.534 -19.977 -10.649 +X2B H30 H30 H H 0 -22.124 -20.027 -10.510 +X2B H31 H31 H H 0 -22.092 -22.173 -11.139 +X2B H32 H32 H H 0 -22.214 -22.709 -9.668 +X2B H33 H33 H H 0 -17.921 -23.606 -8.413 +X2B H34 H34 H H 0 -17.548 -21.862 -11.875 +X2B H35 H35 H H 0 -19.809 -21.441 -11.976 +X2B H36 H36 H H 0 -20.194 -23.240 -8.405 +X2B H37 H37 H H 0 -18.305 -17.975 -7.905 +X2B H38 H38 H H 0 -20.931 -18.427 -10.919 +X2B H39 H39 H H 0 -19.786 -16.864 -12.143 +X2B H40 H40 H H 0 -17.903 -15.840 -11.270 +X2B H41 H41 H H 0 -17.175 -16.406 -9.149 +X2B H42 H42 H H 0 -24.311 -19.528 -10.909 +X2B H43 H43 H H 0 -21.802 -20.427 -7.798 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +X2B C01 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +X2B C02 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +X2B C03 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +X2B C04 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +X2B C05 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +X2B C06 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]){3|C<3>,3|H<1>} +X2B C08 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(C[6a]C[6a]H){2|H<1>,4|C<3>} +X2B C09 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{2|C<3>,3|H<1>} +X2B C11 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(H){1|C<2>,3|C<3>} +X2B C12 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +X2B C13 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X2B C15 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +X2B C16 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +X2B C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +X2B C18 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]){3|C<3>,3|H<1>} +X2B C19 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +X2B C20 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +X2B C21 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(C[6a]C[6a]H){2|H<1>,4|C<3>} +X2B C22 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{2|C<3>,3|H<1>} +X2B C24 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(H){1|C<2>,3|C<3>} +X2B C25 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +X2B C26 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X2B C27 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +X2B C28 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X2B C29 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X2B C30 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +X2B C31 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X2B C32 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X2B C33 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CHHN){1|C<3>,1|H<1>} +X2B C35 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,2|C<3>} +X2B C36 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +X2B C37 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X2B C38 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +X2B C39 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +X2B C40 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +X2B C41 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +X2B C42 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +X2B C43 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +X2B C44 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +X2B C45 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +X2B C46 C(C[6a]C[6a]2)(NCH)(H)2 +X2B C48 C(CCHN)(NCH)(O) +X2B C49 C(CC[6a]HH)(CNO)(NCH)(H) +X2B C50 C(C[6a]C[6a]2)(CCHN)(H)2 +X2B C53 C(C[6a]C[6a]2)(NCH)(O) +X2B C54 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +X2B C56 C[6a](C[6a]C[6a]H)2(CCHH){1|N<2>,2|H<1>} +X2B C57 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +X2B C59 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +X2B C60 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X2B C61 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X2B C62 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +X2B C63 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +X2B C64 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +X2B C65 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +X2B C66 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +X2B N10 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2){1|C<2>,2|H<1>,4|C<3>} +X2B N14 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +X2B N23 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2){1|C<2>,2|H<1>,4|C<3>} +X2B N34 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +X2B N47 N(CC[6a]HH)(CCO)(H) +X2B N52 N(CC[6a]O)(CCCH)(H) +X2B N58 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +X2B O51 O(CCN) +X2B O55 O(CC[6a]N) +X2B H1 H(C[6a]C[6a]2) +X2B H2 H(C[6a]C[6a]2) +X2B H3 H(C[6a]C[6a]2) +X2B H4 H(C[6a]C[6a]2) +X2B H5 H(C[6a]C[6a]2) +X2B H6 H(C[6a]C[6a,6a]C[6a]) +X2B H7 H(C[6a]C[6a]2) +X2B H8 H(C[6a]C[6a]2) +X2B H9 H(C[6a]C[6a]2) +X2B H10 H(C[6a]C[6a]2) +X2B H11 H(C[6a]C[6a]2) +X2B H12 H(C[6a]C[6a,6a]C[6a]) +X2B H13 H(C[6a]C[6a]2) +X2B H14 H(C[6a]C[6a]N[6a]) +X2B H15 H(C[6a]C[6a]2) +X2B H16 H(C[6a]C[6a]2) +X2B H17 H(C[6a]C[6a]2) +X2B H18 H(C[6a]C[6a]2) +X2B H19 H(C[6a]C[6a]N[6a]) +X2B H20 H(C[6a]C[6a,6a]C[6a]) +X2B H21 H(C[6a]C[6a]2) +X2B H22 H(C[6a]C[6a]2) +X2B H23 H(C[6a]C[6a,6a]C[6a]) +X2B H24 H(C[6a]C[6a,6a]C[6a]) +X2B H25 H(C[6a]C[6a]2) +X2B H26 H(C[6a]C[6a]2) +X2B H27 H(C[6a]C[6a,6a]C[6a]) +X2B H28 H(CC[6a]HN) +X2B H29 H(CC[6a]HN) +X2B H30 H(CCCN) +X2B H31 H(CC[6a]CH) +X2B H32 H(CC[6a]CH) +X2B H33 H(C[6a]C[6a]N[6a]) +X2B H34 H(C[6a]C[6a]N[6a]) +X2B H35 H(C[6a]C[6a]2) +X2B H36 H(C[6a]C[6a]2) +X2B H37 H(C[6a]C[6a]2) +X2B H38 H(C[6a]C[6a]2) +X2B H39 H(C[6a]C[6a]2) +X2B H40 H(C[6a]C[6a]2) +X2B H41 H(C[6a]C[6a]2) +X2B H42 H(NCC) +X2B H43 H(NCC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +X2B N34 IR07 SINGLE n 2.04 0.03 2.04 0.03 +X2B C15 IR07 SINGLE n 2.01 0.02 2.01 0.02 +X2B N14 IR07 SINGLE n 2.15 0.03 2.15 0.03 +X2B IR07 C03 SINGLE n 2.01 0.02 2.01 0.02 +X2B IR07 N10 SINGLE n 2.15 0.03 2.15 0.03 +X2B IR07 N23 SINGLE n 2.04 0.03 2.04 0.03 +X2B C59 C60 DOUBLE y 1.382 0.0100 1.382 0.0100 +X2B C56 C60 SINGLE y 1.387 0.0100 1.387 0.0100 +X2B C63 C64 DOUBLE y 1.385 0.0100 1.385 0.0100 +X2B C64 C65 SINGLE y 1.376 0.0130 1.376 0.0130 +X2B C59 N58 SINGLE y 1.332 0.0156 1.332 0.0156 +X2B C54 C63 SINGLE y 1.388 0.0100 1.388 0.0100 +X2B C65 C66 DOUBLE y 1.376 0.0151 1.376 0.0151 +X2B C48 N47 SINGLE n 1.334 0.0140 1.334 0.0140 +X2B C46 N47 SINGLE n 1.457 0.0115 1.457 0.0115 +X2B C35 C36 DOUBLE y 1.382 0.0100 1.382 0.0100 +X2B C33 C36 SINGLE y 1.379 0.0157 1.379 0.0157 +X2B C49 C50 SINGLE n 1.536 0.0156 1.536 0.0156 +X2B C50 C56 SINGLE n 1.505 0.0100 1.505 0.0100 +X2B C48 C49 SINGLE n 1.528 0.0110 1.528 0.0110 +X2B C49 N52 SINGLE n 1.464 0.0200 1.464 0.0200 +X2B C56 C61 DOUBLE y 1.387 0.0100 1.387 0.0100 +X2B C57 N58 DOUBLE y 1.332 0.0156 1.332 0.0156 +X2B C32 C35 SINGLE y 1.389 0.0100 1.389 0.0100 +X2B C48 O51 DOUBLE n 1.235 0.0159 1.235 0.0159 +X2B C33 C46 SINGLE n 1.510 0.0100 1.510 0.0100 +X2B C16 C20 DOUBLE y 1.376 0.0151 1.376 0.0151 +X2B C17 C20 SINGLE y 1.372 0.0133 1.372 0.0133 +X2B C33 C37 DOUBLE y 1.377 0.0187 1.377 0.0187 +X2B C53 C54 SINGLE n 1.501 0.0108 1.501 0.0108 +X2B C54 C62 DOUBLE y 1.388 0.0100 1.388 0.0100 +X2B C62 C66 SINGLE y 1.385 0.0100 1.385 0.0100 +X2B C16 C19 SINGLE y 1.385 0.0100 1.385 0.0100 +X2B C57 C61 SINGLE y 1.382 0.0100 1.382 0.0100 +X2B C53 N52 SINGLE n 1.336 0.0139 1.336 0.0139 +X2B C27 C30 DOUBLE y 1.379 0.0146 1.379 0.0146 +X2B C29 C30 SINGLE y 1.384 0.0155 1.384 0.0155 +X2B C15 C17 DOUBLE y 1.391 0.0200 1.391 0.0200 +X2B C53 O55 DOUBLE n 1.230 0.0143 1.230 0.0143 +X2B C29 C32 SINGLE n 1.483 0.0121 1.483 0.0121 +X2B C32 N34 DOUBLE y 1.345 0.0100 1.345 0.0100 +X2B C27 C31 SINGLE y 1.373 0.0140 1.373 0.0140 +X2B C37 N34 SINGLE y 1.335 0.0100 1.335 0.0100 +X2B C29 N14 DOUBLE y 1.344 0.0153 1.344 0.0153 +X2B C18 C19 DOUBLE y 1.390 0.0141 1.390 0.0141 +X2B C15 C18 SINGLE y 1.391 0.0200 1.391 0.0200 +X2B C28 C31 DOUBLE y 1.376 0.0147 1.376 0.0147 +X2B C18 C21 SINGLE n 1.486 0.0100 1.486 0.0100 +X2B C28 N14 SINGLE y 1.341 0.0174 1.341 0.0174 +X2B C01 C03 DOUBLE y 1.391 0.0200 1.391 0.0200 +X2B C01 C04 SINGLE y 1.372 0.0133 1.372 0.0133 +X2B C03 C06 SINGLE y 1.391 0.0200 1.391 0.0200 +X2B C04 C05 DOUBLE y 1.376 0.0151 1.376 0.0151 +X2B C21 N23 SINGLE y 1.323 0.0100 1.323 0.0100 +X2B C21 C24 DOUBLE y 1.413 0.0100 1.413 0.0100 +X2B C38 C39 DOUBLE y 1.364 0.0110 1.364 0.0110 +X2B C13 C38 SINGLE y 1.410 0.0138 1.410 0.0138 +X2B C13 N10 DOUBLE y 1.369 0.0100 1.369 0.0100 +X2B C08 N10 SINGLE y 1.323 0.0100 1.323 0.0100 +X2B C39 C40 SINGLE y 1.401 0.0145 1.401 0.0145 +X2B C09 C13 SINGLE y 1.418 0.0100 1.418 0.0100 +X2B C06 C08 SINGLE n 1.486 0.0100 1.486 0.0100 +X2B C02 C06 DOUBLE y 1.390 0.0141 1.390 0.0141 +X2B C02 C05 SINGLE y 1.385 0.0100 1.385 0.0100 +X2B C08 C11 DOUBLE y 1.413 0.0100 1.413 0.0100 +X2B C26 N23 DOUBLE y 1.369 0.0100 1.369 0.0100 +X2B C40 C41 DOUBLE y 1.360 0.0112 1.360 0.0112 +X2B C09 C41 SINGLE y 1.414 0.0112 1.414 0.0112 +X2B C09 C12 DOUBLE y 1.409 0.0100 1.409 0.0100 +X2B C24 C25 SINGLE y 1.365 0.0112 1.365 0.0112 +X2B C11 C12 SINGLE y 1.365 0.0112 1.365 0.0112 +X2B C26 C42 SINGLE y 1.410 0.0138 1.410 0.0138 +X2B C22 C26 SINGLE y 1.418 0.0100 1.418 0.0100 +X2B C22 C25 DOUBLE y 1.409 0.0100 1.409 0.0100 +X2B C42 C43 DOUBLE y 1.364 0.0110 1.364 0.0110 +X2B C22 C45 SINGLE y 1.414 0.0112 1.414 0.0112 +X2B C43 C44 SINGLE y 1.401 0.0145 1.401 0.0145 +X2B C44 C45 DOUBLE y 1.360 0.0112 1.360 0.0112 +X2B C01 H1 SINGLE n 1.085 0.0150 0.943 0.0200 +X2B C02 H2 SINGLE n 1.085 0.0150 0.944 0.0162 +X2B C04 H3 SINGLE n 1.085 0.0150 0.944 0.0172 +X2B C05 H4 SINGLE n 1.085 0.0150 0.945 0.0183 +X2B C11 H5 SINGLE n 1.085 0.0150 0.944 0.0108 +X2B C12 H6 SINGLE n 1.085 0.0150 0.943 0.0174 +X2B C16 H7 SINGLE n 1.085 0.0150 0.945 0.0183 +X2B C17 H8 SINGLE n 1.085 0.0150 0.943 0.0200 +X2B C19 H9 SINGLE n 1.085 0.0150 0.944 0.0162 +X2B C20 H10 SINGLE n 1.085 0.0150 0.944 0.0172 +X2B C24 H11 SINGLE n 1.085 0.0150 0.944 0.0108 +X2B C25 H12 SINGLE n 1.085 0.0150 0.943 0.0174 +X2B C27 H13 SINGLE n 1.085 0.0150 0.943 0.0195 +X2B C28 H14 SINGLE n 1.085 0.0150 0.944 0.0200 +X2B C30 H15 SINGLE n 1.085 0.0150 0.944 0.0200 +X2B C31 H16 SINGLE n 1.085 0.0150 0.943 0.0187 +X2B C35 H17 SINGLE n 1.085 0.0150 0.944 0.0130 +X2B C36 H18 SINGLE n 1.085 0.0150 0.944 0.0143 +X2B C37 H19 SINGLE n 1.085 0.0150 0.947 0.0200 +X2B C38 H20 SINGLE n 1.085 0.0150 0.944 0.0200 +X2B C39 H21 SINGLE n 1.085 0.0150 0.944 0.0200 +X2B C40 H22 SINGLE n 1.085 0.0150 0.944 0.0200 +X2B C41 H23 SINGLE n 1.085 0.0150 0.941 0.0175 +X2B C42 H24 SINGLE n 1.085 0.0150 0.944 0.0200 +X2B C43 H25 SINGLE n 1.085 0.0150 0.944 0.0200 +X2B C44 H26 SINGLE n 1.085 0.0150 0.944 0.0200 +X2B C45 H27 SINGLE n 1.085 0.0150 0.941 0.0175 +X2B C46 H28 SINGLE n 1.092 0.0100 0.981 0.0141 +X2B C46 H29 SINGLE n 1.092 0.0100 0.981 0.0141 +X2B C49 H30 SINGLE n 1.092 0.0100 0.991 0.0200 +X2B C50 H31 SINGLE n 1.092 0.0100 0.979 0.0110 +X2B C50 H32 SINGLE n 1.092 0.0100 0.979 0.0110 +X2B C57 H33 SINGLE n 1.085 0.0150 0.943 0.0157 +X2B C59 H34 SINGLE n 1.085 0.0150 0.943 0.0157 +X2B C60 H35 SINGLE n 1.085 0.0150 0.940 0.0102 +X2B C61 H36 SINGLE n 1.085 0.0150 0.940 0.0102 +X2B C62 H37 SINGLE n 1.085 0.0150 0.942 0.0169 +X2B C63 H38 SINGLE n 1.085 0.0150 0.942 0.0169 +X2B C64 H39 SINGLE n 1.085 0.0150 0.943 0.0175 +X2B C65 H40 SINGLE n 1.085 0.0150 0.944 0.0170 +X2B C66 H41 SINGLE n 1.085 0.0150 0.943 0.0175 +X2B N47 H42 SINGLE n 1.013 0.0120 0.885 0.0200 +X2B N52 H43 SINGLE n 1.013 0.0120 0.876 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +X2B IR07 N34 C32 121.0015 5.0 +X2B IR07 N34 C37 121.0015 5.0 +X2B IR07 C15 C17 119.9520 5.0 +X2B IR07 C15 C18 119.9520 5.0 +X2B IR07 N14 C29 121.2895 5.0 +X2B IR07 N14 C28 121.2895 5.0 +X2B IR07 C03 C01 119.9520 5.0 +X2B IR07 C03 C06 119.9520 5.0 +X2B IR07 N10 C13 120.9550 5.0 +X2B IR07 N10 C08 120.9550 5.0 +X2B IR07 N23 C21 120.9550 5.0 +X2B IR07 N23 C26 120.9550 5.0 +X2B C03 C01 C04 120.096 2.08 +X2B C03 C01 H1 120.641 1.50 +X2B C04 C01 H1 119.262 1.50 +X2B C06 C02 C05 120.102 1.61 +X2B C06 C02 H2 120.124 1.50 +X2B C05 C02 H2 119.774 1.50 +X2B C01 C03 C06 120.096 3.00 +X2B C01 C04 C05 119.321 1.50 +X2B C01 C04 H3 120.606 1.50 +X2B C05 C04 H3 120.072 1.50 +X2B C04 C05 C02 120.288 1.50 +X2B C04 C05 H4 119.917 1.50 +X2B C02 C05 H4 119.795 1.50 +X2B C03 C06 C08 120.007 1.87 +X2B C03 C06 C02 120.096 2.08 +X2B C08 C06 C02 119.896 3.00 +X2B N10 C08 C06 116.684 2.16 +X2B N10 C08 C11 122.226 1.50 +X2B C06 C08 C11 121.089 3.00 +X2B C13 C09 C41 119.051 1.50 +X2B C13 C09 C12 118.794 1.50 +X2B C41 C09 C12 122.155 1.50 +X2B C08 C11 C12 119.095 1.50 +X2B C08 C11 H5 120.419 1.50 +X2B C12 C11 H5 120.486 1.50 +X2B C09 C12 C11 119.612 1.50 +X2B C09 C12 H6 120.048 1.50 +X2B C11 C12 H6 120.340 1.50 +X2B C38 C13 N10 118.527 1.50 +X2B C38 C13 C09 119.291 1.50 +X2B N10 C13 C09 122.182 1.50 +X2B C17 C15 C18 120.096 3.00 +X2B C20 C16 C19 120.288 1.50 +X2B C20 C16 H7 119.917 1.50 +X2B C19 C16 H7 119.795 1.50 +X2B C20 C17 C15 120.096 2.08 +X2B C20 C17 H8 119.262 1.50 +X2B C15 C17 H8 120.641 1.50 +X2B C19 C18 C15 120.096 2.08 +X2B C19 C18 C21 119.896 3.00 +X2B C15 C18 C21 120.007 1.87 +X2B C16 C19 C18 120.102 1.61 +X2B C16 C19 H9 119.774 1.50 +X2B C18 C19 H9 120.124 1.50 +X2B C16 C20 C17 119.321 1.50 +X2B C16 C20 H10 120.072 1.50 +X2B C17 C20 H10 120.606 1.50 +X2B C18 C21 N23 116.684 2.16 +X2B C18 C21 C24 121.089 3.00 +X2B N23 C21 C24 122.226 1.50 +X2B C26 C22 C25 118.794 1.50 +X2B C26 C22 C45 119.051 1.50 +X2B C25 C22 C45 122.155 1.50 +X2B C21 C24 C25 119.095 1.50 +X2B C21 C24 H11 120.419 1.50 +X2B C25 C24 H11 120.486 1.50 +X2B C24 C25 C22 119.612 1.50 +X2B C24 C25 H12 120.340 1.50 +X2B C22 C25 H12 120.048 1.50 +X2B N23 C26 C42 118.527 1.50 +X2B N23 C26 C22 122.182 1.50 +X2B C42 C26 C22 119.291 1.50 +X2B C30 C27 C31 119.277 1.50 +X2B C30 C27 H13 120.268 1.50 +X2B C31 C27 H13 120.455 1.50 +X2B C31 C28 N14 123.665 1.50 +X2B C31 C28 H14 118.470 1.50 +X2B N14 C28 H14 117.868 1.86 +X2B C30 C29 C32 121.334 1.50 +X2B C30 C29 N14 122.085 1.50 +X2B C32 C29 N14 116.581 1.50 +X2B C27 C30 C29 119.060 1.50 +X2B C27 C30 H15 120.573 1.50 +X2B C29 C30 H15 120.367 1.50 +X2B C27 C31 C28 118.494 1.50 +X2B C27 C31 H16 120.818 1.50 +X2B C28 C31 H16 120.683 1.50 +X2B C35 C32 C29 121.379 1.50 +X2B C35 C32 N34 121.995 1.50 +X2B C29 C32 N34 116.626 1.50 +X2B C36 C33 C46 122.157 1.50 +X2B C36 C33 C37 117.015 1.50 +X2B C46 C33 C37 120.828 1.50 +X2B C36 C35 C32 119.243 1.50 +X2B C36 C35 H17 120.391 1.50 +X2B C32 C35 H17 120.366 1.50 +X2B C35 C36 C33 120.688 1.50 +X2B C35 C36 H18 119.496 1.50 +X2B C33 C36 H18 119.815 1.50 +X2B C33 C37 N34 123.061 1.50 +X2B C33 C37 H19 118.500 1.50 +X2B N34 C37 H19 118.439 1.50 +X2B C39 C38 C13 120.245 1.50 +X2B C39 C38 H20 120.128 1.50 +X2B C13 C38 H20 119.624 1.50 +X2B C38 C39 C40 120.745 1.50 +X2B C38 C39 H21 119.546 1.50 +X2B C40 C39 H21 119.708 1.50 +X2B C39 C40 C41 120.348 1.50 +X2B C39 C40 H22 119.812 1.50 +X2B C41 C40 H22 119.842 1.50 +X2B C40 C41 C09 120.320 1.50 +X2B C40 C41 H23 119.750 1.50 +X2B C09 C41 H23 119.930 1.50 +X2B C26 C42 C43 120.245 1.50 +X2B C26 C42 H24 119.624 1.50 +X2B C43 C42 H24 120.128 1.50 +X2B C42 C43 C44 120.745 1.50 +X2B C42 C43 H25 119.546 1.50 +X2B C44 C43 H25 119.708 1.50 +X2B C43 C44 C45 120.348 1.50 +X2B C43 C44 H26 119.812 1.50 +X2B C45 C44 H26 119.842 1.50 +X2B C22 C45 C44 120.320 1.50 +X2B C22 C45 H27 119.930 1.50 +X2B C44 C45 H27 119.750 1.50 +X2B N47 C46 C33 113.441 1.50 +X2B N47 C46 H28 108.941 1.50 +X2B N47 C46 H29 108.941 1.50 +X2B C33 C46 H28 108.985 1.50 +X2B C33 C46 H29 108.985 1.50 +X2B H28 C46 H29 107.905 1.50 +X2B N47 C48 C49 116.987 2.36 +X2B N47 C48 O51 122.574 1.50 +X2B C49 C48 O51 120.438 2.59 +X2B C50 C49 C48 110.202 2.67 +X2B C50 C49 N52 109.364 3.00 +X2B C50 C49 H30 108.342 2.27 +X2B C48 C49 N52 109.358 3.00 +X2B C48 C49 H30 107.790 2.84 +X2B N52 C49 H30 109.850 1.50 +X2B C49 C50 C56 113.470 3.00 +X2B C49 C50 H31 108.697 1.50 +X2B C49 C50 H32 108.697 1.50 +X2B C56 C50 H31 108.859 1.50 +X2B C56 C50 H32 108.859 1.50 +X2B H31 C50 H32 107.843 2.16 +X2B C54 C53 N52 116.715 1.52 +X2B C54 C53 O55 120.984 1.50 +X2B N52 C53 O55 122.301 1.57 +X2B C63 C54 C53 120.478 3.00 +X2B C63 C54 C62 119.045 1.50 +X2B C53 C54 C62 120.478 3.00 +X2B C60 C56 C50 121.652 1.50 +X2B C60 C56 C61 116.697 1.50 +X2B C50 C56 C61 121.652 1.50 +X2B N58 C57 C61 123.609 1.50 +X2B N58 C57 H33 118.027 1.50 +X2B C61 C57 H33 118.365 1.50 +X2B C60 C59 N58 123.609 1.50 +X2B C60 C59 H34 118.365 1.50 +X2B N58 C59 H34 118.027 1.50 +X2B C59 C60 C56 119.668 1.50 +X2B C59 C60 H35 120.215 1.50 +X2B C56 C60 H35 120.118 1.50 +X2B C56 C61 C57 119.668 1.50 +X2B C56 C61 H36 120.118 1.50 +X2B C57 C61 H36 120.215 1.50 +X2B C54 C62 C66 120.274 1.50 +X2B C54 C62 H37 119.932 1.50 +X2B C66 C62 H37 119.794 1.50 +X2B C64 C63 C54 120.274 1.50 +X2B C64 C63 H38 119.794 1.50 +X2B C54 C63 H38 119.932 1.50 +X2B C63 C64 C65 120.238 1.50 +X2B C63 C64 H39 119.826 1.50 +X2B C65 C64 H39 119.936 1.50 +X2B C64 C65 C66 119.930 1.50 +X2B C64 C65 H40 120.035 1.50 +X2B C66 C65 H40 120.035 1.50 +X2B C65 C66 C62 120.238 1.50 +X2B C65 C66 H41 119.936 1.50 +X2B C62 C66 H41 119.826 1.50 +X2B C13 N10 C08 118.090 1.50 +X2B C29 N14 C28 117.421 1.50 +X2B C21 N23 C26 118.090 1.50 +X2B C32 N34 C37 117.997 1.50 +X2B C48 N47 C46 122.336 1.50 +X2B C48 N47 H42 119.316 3.00 +X2B C46 N47 H42 118.348 3.00 +X2B C49 N52 C53 121.544 3.00 +X2B C49 N52 H43 117.744 1.50 +X2B C53 N52 H43 120.712 3.00 +X2B C59 N58 C57 116.751 2.24 +X2B N10 IR07 N34 92.71 4.98 +X2B N10 IR07 C03 97.34 4.18 +X2B N10 IR07 N14 77.38 5.81 +X2B N10 IR07 C15 172.9 3.32 +X2B N10 IR07 N23 92.71 4.98 +X2B N34 IR07 C03 87.52 7.25 +X2B N34 IR07 N14 92.71 4.98 +X2B N34 IR07 C15 87.52 7.25 +X2B N34 IR07 N23 172.64 2.23 +X2B C03 IR07 N14 172.9 3.32 +X2B C03 IR07 C15 88.15 2.82 +X2B C03 IR07 N23 87.52 7.25 +X2B N14 IR07 C15 97.34 4.18 +X2B N14 IR07 N23 92.71 4.98 +X2B C15 IR07 N23 87.52 7.25 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +X2B const_0 C04 C01 C03 C06 0.000 0.0 1 +X2B const_1 C03 C01 C04 C05 0.000 0.0 1 +X2B const_2 N10 C13 C38 C39 180.000 0.0 1 +X2B const_3 C38 C13 N10 C08 180.000 0.0 1 +X2B const_4 C18 C15 C17 C20 0.000 0.0 1 +X2B const_5 C17 C15 C18 C19 0.000 0.0 1 +X2B const_6 C20 C16 C19 C18 0.000 0.0 1 +X2B const_7 C19 C16 C20 C17 0.000 0.0 1 +X2B const_8 C15 C17 C20 C16 0.000 0.0 1 +X2B const_9 C15 C18 C19 C16 0.000 0.0 1 +X2B sp2_sp2_1 C19 C18 C21 N23 0.000 5.0 2 +X2B const_10 C18 C21 C24 C25 180.000 0.0 1 +X2B const_11 C18 C21 N23 C26 180.000 0.0 1 +X2B const_12 C26 C22 C25 C24 0.000 0.0 1 +X2B const_13 C25 C22 C26 N23 0.000 0.0 1 +X2B const_14 C26 C22 C45 C44 0.000 0.0 1 +X2B const_15 C21 C24 C25 C22 0.000 0.0 1 +X2B const_16 C06 C02 C05 C04 0.000 0.0 1 +X2B const_17 C05 C02 C06 C03 0.000 0.0 1 +X2B const_18 N23 C26 C42 C43 180.000 0.0 1 +X2B const_19 C42 C26 N23 C21 180.000 0.0 1 +X2B const_20 C31 C27 C30 C29 0.000 0.0 1 +X2B const_21 C30 C27 C31 C28 0.000 0.0 1 +X2B const_22 N14 C28 C31 C27 0.000 0.0 1 +X2B const_23 C31 C28 N14 C29 0.000 0.0 1 +X2B const_24 C32 C29 C30 C27 180.000 0.0 1 +X2B sp2_sp2_2 C30 C29 C32 C35 180.000 5.0 2 +X2B const_25 C30 C29 N14 C28 0.000 0.0 1 +X2B const_26 C29 C32 C35 C36 180.000 0.0 1 +X2B const_27 C35 C32 N34 C37 0.000 0.0 1 +X2B const_28 C46 C33 C36 C35 180.000 0.0 1 +X2B const_29 C46 C33 C37 N34 180.000 0.0 1 +X2B sp2_sp3_1 C36 C33 C46 N47 -90.000 20.0 6 +X2B const_30 C32 C35 C36 C33 0.000 0.0 1 +X2B const_31 C01 C03 C06 C08 180.000 0.0 1 +X2B const_32 C33 C37 N34 C32 0.000 0.0 1 +X2B const_33 C13 C38 C39 C40 0.000 0.0 1 +X2B const_34 C38 C39 C40 C41 0.000 0.0 1 +X2B const_35 C39 C40 C41 C09 0.000 0.0 1 +X2B const_36 C26 C42 C43 C44 0.000 0.0 1 +X2B const_37 C42 C43 C44 C45 0.000 0.0 1 +X2B const_38 C43 C44 C45 C22 0.000 0.0 1 +X2B const_39 C01 C04 C05 C02 0.000 0.0 1 +X2B sp2_sp3_2 C48 N47 C46 C33 120.000 20.0 6 +X2B sp2_sp3_3 N47 C48 C49 C50 0.000 20.0 6 +X2B sp2_sp2_3 C49 C48 N47 C46 180.000 5.0 2 +X2B sp3_sp3_1 C48 C49 C50 C56 180.000 10.0 3 +X2B sp2_sp3_4 C53 N52 C49 C50 0.000 20.0 6 +X2B sp2_sp3_5 C60 C56 C50 C49 -90.000 20.0 6 +X2B sp2_sp2_4 N52 C53 C54 C63 180.000 5.0 2 +X2B sp2_sp2_5 O55 C53 N52 C49 0.000 5.0 2 +X2B const_40 C53 C54 C62 C66 180.000 0.0 1 +X2B const_41 C53 C54 C63 C64 180.000 0.0 1 +X2B const_42 C50 C56 C60 C59 180.000 0.0 1 +X2B const_43 C50 C56 C61 C57 180.000 0.0 1 +X2B const_44 N58 C57 C61 C56 0.000 0.0 1 +X2B const_45 C61 C57 N58 C59 0.000 0.0 1 +X2B const_46 N58 C59 C60 C56 0.000 0.0 1 +X2B const_47 C60 C59 N58 C57 0.000 0.0 1 +X2B const_48 C54 C62 C66 C65 0.000 0.0 1 +X2B const_49 C54 C63 C64 C65 0.000 0.0 1 +X2B const_50 C63 C64 C65 C66 0.000 0.0 1 +X2B const_51 C64 C65 C66 C62 0.000 0.0 1 +X2B sp2_sp2_6 C03 C06 C08 N10 180.000 5.0 2 +X2B const_52 C06 C08 N10 C13 180.000 0.0 1 +X2B const_53 N10 C08 C11 C12 0.000 0.0 1 +X2B const_54 C41 C09 C13 C38 0.000 0.0 1 +X2B const_55 C13 C09 C41 C40 0.000 0.0 1 +X2B const_56 C13 C09 C12 C11 0.000 0.0 1 +X2B const_57 C08 C11 C12 C09 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +X2B chir_1 C49 N52 C48 C50 positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +X2B plan-15 IR07 0.060 +X2B plan-15 N34 0.060 +X2B plan-15 C32 0.060 +X2B plan-15 C37 0.060 +X2B plan-16 IR07 0.060 +X2B plan-16 C15 0.060 +X2B plan-16 C17 0.060 +X2B plan-16 C18 0.060 +X2B plan-17 IR07 0.060 +X2B plan-17 N14 0.060 +X2B plan-17 C29 0.060 +X2B plan-17 C28 0.060 +X2B plan-18 IR07 0.060 +X2B plan-18 C03 0.060 +X2B plan-18 C01 0.060 +X2B plan-18 C06 0.060 +X2B plan-19 IR07 0.060 +X2B plan-19 N10 0.060 +X2B plan-19 C13 0.060 +X2B plan-19 C08 0.060 +X2B plan-20 IR07 0.060 +X2B plan-20 N23 0.060 +X2B plan-20 C21 0.060 +X2B plan-20 C26 0.060 +X2B plan-1 C01 0.020 +X2B plan-1 C02 0.020 +X2B plan-1 C03 0.020 +X2B plan-1 C04 0.020 +X2B plan-1 C05 0.020 +X2B plan-1 C06 0.020 +X2B plan-1 C08 0.020 +X2B plan-1 H1 0.020 +X2B plan-1 H2 0.020 +X2B plan-1 H3 0.020 +X2B plan-1 H4 0.020 +X2B plan-2 C09 0.020 +X2B plan-2 C12 0.020 +X2B plan-2 C13 0.020 +X2B plan-2 C38 0.020 +X2B plan-2 C39 0.020 +X2B plan-2 C40 0.020 +X2B plan-2 C41 0.020 +X2B plan-2 H20 0.020 +X2B plan-2 H21 0.020 +X2B plan-2 H22 0.020 +X2B plan-2 H23 0.020 +X2B plan-2 N10 0.020 +X2B plan-3 C06 0.020 +X2B plan-3 C08 0.020 +X2B plan-3 C09 0.020 +X2B plan-3 C11 0.020 +X2B plan-3 C12 0.020 +X2B plan-3 C13 0.020 +X2B plan-3 C38 0.020 +X2B plan-3 C41 0.020 +X2B plan-3 H5 0.020 +X2B plan-3 H6 0.020 +X2B plan-3 N10 0.020 +X2B plan-4 C15 0.020 +X2B plan-4 C16 0.020 +X2B plan-4 C17 0.020 +X2B plan-4 C18 0.020 +X2B plan-4 C19 0.020 +X2B plan-4 C20 0.020 +X2B plan-4 C21 0.020 +X2B plan-4 H10 0.020 +X2B plan-4 H7 0.020 +X2B plan-4 H8 0.020 +X2B plan-4 H9 0.020 +X2B plan-5 C18 0.020 +X2B plan-5 C21 0.020 +X2B plan-5 C22 0.020 +X2B plan-5 C24 0.020 +X2B plan-5 C25 0.020 +X2B plan-5 C26 0.020 +X2B plan-5 C42 0.020 +X2B plan-5 C45 0.020 +X2B plan-5 H11 0.020 +X2B plan-5 H12 0.020 +X2B plan-5 N23 0.020 +X2B plan-6 C22 0.020 +X2B plan-6 C25 0.020 +X2B plan-6 C26 0.020 +X2B plan-6 C42 0.020 +X2B plan-6 C43 0.020 +X2B plan-6 C44 0.020 +X2B plan-6 C45 0.020 +X2B plan-6 H24 0.020 +X2B plan-6 H25 0.020 +X2B plan-6 H26 0.020 +X2B plan-6 H27 0.020 +X2B plan-6 N23 0.020 +X2B plan-7 C27 0.020 +X2B plan-7 C28 0.020 +X2B plan-7 C29 0.020 +X2B plan-7 C30 0.020 +X2B plan-7 C31 0.020 +X2B plan-7 C32 0.020 +X2B plan-7 H13 0.020 +X2B plan-7 H14 0.020 +X2B plan-7 H15 0.020 +X2B plan-7 H16 0.020 +X2B plan-7 N14 0.020 +X2B plan-8 C29 0.020 +X2B plan-8 C32 0.020 +X2B plan-8 C33 0.020 +X2B plan-8 C35 0.020 +X2B plan-8 C36 0.020 +X2B plan-8 C37 0.020 +X2B plan-8 C46 0.020 +X2B plan-8 H17 0.020 +X2B plan-8 H18 0.020 +X2B plan-8 H19 0.020 +X2B plan-8 N34 0.020 +X2B plan-9 C53 0.020 +X2B plan-9 C54 0.020 +X2B plan-9 C62 0.020 +X2B plan-9 C63 0.020 +X2B plan-9 C64 0.020 +X2B plan-9 C65 0.020 +X2B plan-9 C66 0.020 +X2B plan-9 H37 0.020 +X2B plan-9 H38 0.020 +X2B plan-9 H39 0.020 +X2B plan-9 H40 0.020 +X2B plan-9 H41 0.020 +X2B plan-10 C50 0.020 +X2B plan-10 C56 0.020 +X2B plan-10 C57 0.020 +X2B plan-10 C59 0.020 +X2B plan-10 C60 0.020 +X2B plan-10 C61 0.020 +X2B plan-10 H33 0.020 +X2B plan-10 H34 0.020 +X2B plan-10 H35 0.020 +X2B plan-10 H36 0.020 +X2B plan-10 N58 0.020 +X2B plan-11 C48 0.020 +X2B plan-11 C49 0.020 +X2B plan-11 N47 0.020 +X2B plan-11 O51 0.020 +X2B plan-12 C53 0.020 +X2B plan-12 C54 0.020 +X2B plan-12 N52 0.020 +X2B plan-12 O55 0.020 +X2B plan-13 C46 0.020 +X2B plan-13 C48 0.020 +X2B plan-13 H42 0.020 +X2B plan-13 N47 0.020 +X2B plan-14 C49 0.020 +X2B plan-14 C53 0.020 +X2B plan-14 H43 0.020 +X2B plan-14 N52 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +X2B ring-1 C01 YES +X2B ring-1 C02 YES +X2B ring-1 C03 YES +X2B ring-1 C04 YES +X2B ring-1 C05 YES +X2B ring-1 C06 YES +X2B ring-2 C09 YES +X2B ring-2 C13 YES +X2B ring-2 C38 YES +X2B ring-2 C39 YES +X2B ring-2 C40 YES +X2B ring-2 C41 YES +X2B ring-3 C08 YES +X2B ring-3 C09 YES +X2B ring-3 C11 YES +X2B ring-3 C12 YES +X2B ring-3 C13 YES +X2B ring-3 N10 YES +X2B ring-4 C15 YES +X2B ring-4 C16 YES +X2B ring-4 C17 YES +X2B ring-4 C18 YES +X2B ring-4 C19 YES +X2B ring-4 C20 YES +X2B ring-5 C21 YES +X2B ring-5 C22 YES +X2B ring-5 C24 YES +X2B ring-5 C25 YES +X2B ring-5 C26 YES +X2B ring-5 N23 YES +X2B ring-6 C22 YES +X2B ring-6 C26 YES +X2B ring-6 C42 YES +X2B ring-6 C43 YES +X2B ring-6 C44 YES +X2B ring-6 C45 YES +X2B ring-7 C27 YES +X2B ring-7 C28 YES +X2B ring-7 C29 YES +X2B ring-7 C30 YES +X2B ring-7 C31 YES +X2B ring-7 N14 YES +X2B ring-8 C32 YES +X2B ring-8 C33 YES +X2B ring-8 C35 YES +X2B ring-8 C36 YES +X2B ring-8 C37 YES +X2B ring-8 N34 YES +X2B ring-9 C54 YES +X2B ring-9 C62 YES +X2B ring-9 C63 YES +X2B ring-9 C64 YES +X2B ring-9 C65 YES +X2B ring-9 C66 YES +X2B ring-10 C56 YES +X2B ring-10 C57 YES +X2B ring-10 C59 YES +X2B ring-10 C60 YES +X2B ring-10 C61 YES +X2B ring-10 N58 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +X2B acedrg 311 'dictionary generator' +X2B 'acedrg_database' 12 'data source' +X2B rdkit 2019.09.1 'Chemoinformatics tool' +X2B servalcat 0.4.93 'optimization tool' +X2B metalCoord 0.1.63 'metal coordination analysis' diff --git a/x/X2Q.cif b/x/X2Q.cif new file mode 100644 index 000000000..b8bf7b1ba --- /dev/null +++ b/x/X2Q.cif @@ -0,0 +1,880 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +X2Q X2Q . NON-POLYMER 100 62 . + +data_comp_X2Q +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +X2Q IR50 IR50 IR IR 2.00 -11.484 -33.461 -8.482 +X2Q C05 C05 C CR6 0 -12.721 -35.275 -6.650 +X2Q C06 C06 C CR16 0 -13.605 -36.093 -5.886 +X2Q C07 C07 C CR16 0 -14.915 -35.754 -5.788 +X2Q C08 C08 C CR66 0 -15.374 -34.598 -6.441 +X2Q C09 C09 C CR66 0 -14.446 -33.831 -7.190 +X2Q C10 C10 C CR16 0 -14.916 -32.671 -7.839 +X2Q C11 C11 C CR16 0 -16.225 -32.299 -7.745 +X2Q C12 C12 C CR16 0 -17.136 -33.061 -7.007 +X2Q C13 C13 C CR16 0 -16.725 -34.188 -6.370 +X2Q C14 C14 C CR5 0 -11.302 -35.603 -6.788 +X2Q C15 C15 C CR5 -1 -10.373 -34.868 -7.509 +X2Q C16 C16 C CR56 0 -9.059 -35.445 -7.482 +X2Q C17 C17 C CR56 0 -9.007 -36.645 -6.750 +X2Q C18 C18 C CR16 0 -7.825 -37.370 -6.602 +X2Q C19 C19 C CR16 0 -6.684 -36.887 -7.194 +X2Q C20 C20 C CR16 0 -6.712 -35.703 -7.922 +X2Q C21 C21 C CR16 0 -7.879 -34.982 -8.072 +X2Q C22 C22 C CR5 -1 -10.951 -32.191 -6.968 +X2Q C23 C23 C CR56 0 -11.351 -31.732 -5.659 +X2Q C24 C24 C CR56 0 -10.596 -30.631 -5.214 +X2Q C25 C25 C CR5 0 -9.900 -31.452 -7.494 +X2Q C26 C26 C CR6 0 -9.274 -31.670 -8.798 +X2Q C27 C27 C CR16 0 -8.246 -30.808 -9.284 +X2Q C28 C28 C CR16 0 -7.699 -31.039 -10.503 +X2Q C29 C29 C CR66 0 -8.159 -32.126 -11.265 +X2Q C30 C30 C CR66 0 -9.190 -32.939 -10.729 +X2Q C31 C31 C CR16 0 -9.643 -34.030 -11.500 +X2Q C32 C32 C CR16 0 -9.099 -34.293 -12.723 +X2Q C33 C33 C CR16 0 -8.084 -33.487 -13.246 +X2Q C34 C34 C CR16 0 -7.623 -32.424 -12.538 +X2Q C35 C35 C CR16 0 -10.819 -30.027 -3.976 +X2Q C36 C36 C CR16 0 -11.810 -30.533 -3.172 +X2Q C37 C37 C CR16 0 -12.569 -31.620 -3.587 +X2Q C38 C38 C CR16 0 -12.353 -32.219 -4.811 +X2Q C39 C39 C CR6 0 -13.149 -32.635 -10.929 +X2Q C40 C40 C CR6 0 -13.140 -34.129 -10.987 +X2Q C41 C41 C CR16 0 -12.442 -36.083 -9.986 +X2Q C42 C42 C CR16 0 -13.037 -36.864 -10.945 +X2Q C43 C43 C CR16 0 -13.713 -36.246 -11.961 +X2Q C44 C44 C CR16 0 -13.774 -34.870 -11.992 +X2Q C45 C45 C CR16 0 -13.833 -31.831 -11.839 +X2Q C46 C46 C CR16 0 -13.779 -30.461 -11.696 +X2Q C47 C47 C CR6 0 -13.062 -29.893 -10.670 +X2Q C48 C48 C CR16 0 -12.408 -30.757 -9.809 +X2Q C49 C49 C CH2 0 -12.996 -28.393 -10.487 +X2Q C54 C54 C C 0 -15.163 -27.881 -9.395 +X2Q C55 C55 C CH2 0 -16.575 -27.369 -9.598 +X2Q C56 C56 C CH2 0 -17.512 -28.458 -10.126 +X2Q C58 C58 C CR6 0 -18.982 -28.096 -10.115 +X2Q C59 C59 C CR16 0 -19.627 -27.622 -11.249 +X2Q C60 C60 C CR16 0 -20.972 -27.309 -11.193 +X2Q C62 C62 C CR16 0 -21.097 -27.894 -9.007 +X2Q C63 C63 C CR16 0 -19.758 -28.232 -8.972 +X2Q N01 N01 N NRD6 1 -13.119 -34.184 -7.299 +X2Q N02 N02 N NRD6 1 -9.755 -32.693 -9.497 +X2Q N03 N03 N NRD6 1 -12.441 -32.092 -9.918 +X2Q N04 N04 N NRD6 1 -12.477 -34.734 -9.980 +X2Q N53 N53 N NH1 0 -14.317 -27.770 -10.425 +X2Q N61 N61 N NRD6 0 -21.714 -27.436 -10.095 +X2Q O57 O57 O O 0 -14.827 -28.371 -8.306 +X2Q S51 S51 S S2 0 -10.559 -37.024 -6.116 +X2Q S52 S52 S S2 0 -9.427 -30.194 -6.393 +X2Q H1 H1 H H 0 -13.287 -36.860 -5.452 +X2Q H2 H2 H H 0 -15.510 -36.281 -5.280 +X2Q H3 H3 H H 0 -14.329 -32.149 -8.324 +X2Q H4 H4 H H 0 -16.519 -31.519 -8.186 +X2Q H5 H5 H H 0 -18.039 -32.792 -6.953 +X2Q H6 H6 H H 0 -17.343 -34.694 -5.872 +X2Q H7 H7 H H 0 -7.810 -38.171 -6.108 +X2Q H8 H8 H H 0 -5.874 -37.360 -7.106 +X2Q H9 H9 H H 0 -5.919 -35.387 -8.320 +X2Q H10 H10 H H 0 -7.869 -34.187 -8.564 +X2Q H11 H11 H H 0 -7.945 -30.087 -8.766 +X2Q H12 H12 H H 0 -7.011 -30.484 -10.833 +X2Q H13 H13 H H 0 -10.307 -34.581 -11.167 +X2Q H14 H14 H H 0 -9.415 -35.029 -13.222 +X2Q H15 H15 H H 0 -7.719 -33.682 -14.095 +X2Q H16 H16 H H 0 -6.937 -31.888 -12.896 +X2Q H17 H17 H H 0 -10.301 -29.292 -3.700 +X2Q H18 H18 H H 0 -11.977 -30.141 -2.331 +X2Q H19 H19 H H 0 -13.244 -31.954 -3.022 +X2Q H20 H20 H H 0 -12.877 -32.949 -5.060 +X2Q H21 H21 H H 0 -11.977 -36.514 -9.294 +X2Q H22 H22 H H 0 -12.983 -37.805 -10.903 +X2Q H23 H23 H H 0 -14.133 -36.755 -12.634 +X2Q H24 H24 H H 0 -14.235 -34.441 -12.689 +X2Q H25 H25 H H 0 -14.329 -32.209 -12.546 +X2Q H26 H26 H H 0 -14.242 -29.911 -12.307 +X2Q H27 H27 H H 0 -11.917 -30.383 -9.097 +X2Q H28 H28 H H 0 -12.498 -28.003 -11.237 +X2Q H29 H29 H H 0 -12.508 -28.183 -9.662 +X2Q H30 H30 H H 0 -16.914 -27.044 -8.749 +X2Q H31 H31 H H 0 -16.560 -26.628 -10.225 +X2Q H32 H32 H H 0 -17.243 -28.680 -11.044 +X2Q H33 H33 H H 0 -17.381 -29.269 -9.586 +X2Q H34 H34 H H 0 -19.149 -27.513 -12.051 +X2Q H35 H35 H H 0 -21.389 -26.986 -11.975 +X2Q H36 H36 H H 0 -21.605 -27.991 -8.219 +X2Q H37 H37 H H 0 -19.372 -28.550 -8.176 +X2Q H38 H38 H H 0 -14.543 -27.286 -11.134 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +X2Q C05 C[6a](C[5a]C[5a]S[5a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>} +X2Q C06 C[6a](C[6a]C[5a]N[6a])(C[6a]C[6a,6a]H)(H){1|C<2>,1|S<2>,2|C<3>} +X2Q C07 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +X2Q C08 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{2|C<3>,3|H<1>} +X2Q C09 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X2Q C10 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +X2Q C11 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +X2Q C12 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +X2Q C13 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +X2Q C14 C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a,6a])(S[5a]C[5a,6a]){1|H<1>,4|C<3>} +X2Q C15 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,1|N<2>,3|C<3>} +X2Q C16 C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(C[5a]C[5a]){2|C<3>,2|H<1>} +X2Q C17 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>} +X2Q C18 C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +X2Q C19 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<2>} +X2Q C20 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +X2Q C21 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,1|S<2>,2|C<3>} +X2Q C22 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,1|N<2>,3|C<3>} +X2Q C23 C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(C[5a]C[5a]){2|C<3>,2|H<1>} +X2Q C24 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>} +X2Q C25 C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a,6a])(S[5a]C[5a,6a]){1|H<1>,4|C<3>} +X2Q C26 C[6a](C[5a]C[5a]S[5a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>} +X2Q C27 C[6a](C[6a]C[5a]N[6a])(C[6a]C[6a,6a]H)(H){1|C<2>,1|S<2>,2|C<3>} +X2Q C28 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +X2Q C29 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{2|C<3>,3|H<1>} +X2Q C30 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X2Q C31 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +X2Q C32 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +X2Q C33 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +X2Q C34 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +X2Q C35 C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +X2Q C36 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<2>} +X2Q C37 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +X2Q C38 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,1|S<2>,2|C<3>} +X2Q C39 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X2Q C40 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X2Q C41 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X2Q C42 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X2Q C43 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +X2Q C44 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +X2Q C45 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,2|C<3>} +X2Q C46 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +X2Q C47 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CHHN){1|C<3>,1|H<1>} +X2Q C48 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X2Q C49 C(C[6a]C[6a]2)(NCH)(H)2 +X2Q C54 C(CCHH)(NCH)(O) +X2Q C55 C(CC[6a]HH)(CNO)(H)2 +X2Q C56 C(C[6a]C[6a]2)(CCHH)(H)2 +X2Q C58 C[6a](C[6a]C[6a]H)2(CCHH){1|N<2>,2|H<1>} +X2Q C59 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X2Q C60 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +X2Q C62 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +X2Q C63 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X2Q N01 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a]C[6a]){1|C<2>,1|S<2>,2|H<1>,3|C<3>} +X2Q N02 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a]C[6a]){1|C<2>,1|S<2>,2|H<1>,3|C<3>} +X2Q N03 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +X2Q N04 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +X2Q N53 N(CC[6a]HH)(CCO)(H) +X2Q N61 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +X2Q O57 O(CCN) +X2Q S51 S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<2>,3|C<3>} +X2Q S52 S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<2>,3|C<3>} +X2Q H1 H(C[6a]C[6a]2) +X2Q H2 H(C[6a]C[6a,6a]C[6a]) +X2Q H3 H(C[6a]C[6a,6a]C[6a]) +X2Q H4 H(C[6a]C[6a]2) +X2Q H5 H(C[6a]C[6a]2) +X2Q H6 H(C[6a]C[6a,6a]C[6a]) +X2Q H7 H(C[6a]C[5a,6a]C[6a]) +X2Q H8 H(C[6a]C[6a]2) +X2Q H9 H(C[6a]C[6a]2) +X2Q H10 H(C[6a]C[5a,6a]C[6a]) +X2Q H11 H(C[6a]C[6a]2) +X2Q H12 H(C[6a]C[6a,6a]C[6a]) +X2Q H13 H(C[6a]C[6a,6a]C[6a]) +X2Q H14 H(C[6a]C[6a]2) +X2Q H15 H(C[6a]C[6a]2) +X2Q H16 H(C[6a]C[6a,6a]C[6a]) +X2Q H17 H(C[6a]C[5a,6a]C[6a]) +X2Q H18 H(C[6a]C[6a]2) +X2Q H19 H(C[6a]C[6a]2) +X2Q H20 H(C[6a]C[5a,6a]C[6a]) +X2Q H21 H(C[6a]C[6a]N[6a]) +X2Q H22 H(C[6a]C[6a]2) +X2Q H23 H(C[6a]C[6a]2) +X2Q H24 H(C[6a]C[6a]2) +X2Q H25 H(C[6a]C[6a]2) +X2Q H26 H(C[6a]C[6a]2) +X2Q H27 H(C[6a]C[6a]N[6a]) +X2Q H28 H(CC[6a]HN) +X2Q H29 H(CC[6a]HN) +X2Q H30 H(CCCH) +X2Q H31 H(CCCH) +X2Q H32 H(CC[6a]CH) +X2Q H33 H(CC[6a]CH) +X2Q H34 H(C[6a]C[6a]2) +X2Q H35 H(C[6a]C[6a]N[6a]) +X2Q H36 H(C[6a]C[6a]N[6a]) +X2Q H37 H(C[6a]C[6a]2) +X2Q H38 H(NCC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +X2Q N04 IR50 SINGLE n 2.15 0.03 2.15 0.03 +X2Q N03 IR50 SINGLE n 2.15 0.03 2.15 0.03 +X2Q N02 IR50 SINGLE n 2.04 0.03 2.04 0.03 +X2Q IR50 C15 SINGLE n 2.01 0.02 2.01 0.02 +X2Q IR50 N01 SINGLE n 2.04 0.03 2.04 0.03 +X2Q IR50 C22 SINGLE n 2.01 0.02 2.01 0.02 +X2Q C32 C33 DOUBLE y 1.401 0.0145 1.401 0.0145 +X2Q C33 C34 SINGLE y 1.360 0.0112 1.360 0.0112 +X2Q C31 C32 SINGLE y 1.364 0.0110 1.364 0.0110 +X2Q C29 C34 DOUBLE y 1.414 0.0112 1.414 0.0112 +X2Q C43 C44 DOUBLE y 1.379 0.0146 1.379 0.0146 +X2Q C40 C44 SINGLE y 1.384 0.0155 1.384 0.0155 +X2Q C42 C43 SINGLE y 1.373 0.0140 1.373 0.0140 +X2Q C45 C46 DOUBLE y 1.382 0.0100 1.382 0.0100 +X2Q C39 C45 SINGLE y 1.389 0.0100 1.389 0.0100 +X2Q C46 C47 SINGLE y 1.379 0.0157 1.379 0.0157 +X2Q C30 C31 DOUBLE y 1.410 0.0138 1.410 0.0138 +X2Q C59 C60 DOUBLE y 1.382 0.0100 1.382 0.0100 +X2Q C58 C59 SINGLE y 1.387 0.0100 1.387 0.0100 +X2Q C60 N61 SINGLE y 1.332 0.0156 1.332 0.0156 +X2Q C29 C30 SINGLE y 1.418 0.0100 1.418 0.0100 +X2Q C28 C29 SINGLE y 1.409 0.0100 1.409 0.0100 +X2Q C39 C40 SINGLE n 1.483 0.0121 1.483 0.0121 +X2Q C40 N04 DOUBLE y 1.344 0.0153 1.344 0.0153 +X2Q C39 N03 DOUBLE y 1.345 0.0100 1.345 0.0100 +X2Q C41 C42 DOUBLE y 1.376 0.0147 1.376 0.0147 +X2Q C30 N02 SINGLE y 1.369 0.0100 1.369 0.0100 +X2Q C47 C49 SINGLE n 1.510 0.0100 1.510 0.0100 +X2Q C47 C48 DOUBLE y 1.377 0.0187 1.377 0.0187 +X2Q C27 C28 DOUBLE y 1.360 0.0100 1.360 0.0100 +X2Q C49 N53 SINGLE n 1.457 0.0115 1.457 0.0115 +X2Q C54 N53 SINGLE n 1.330 0.0100 1.330 0.0100 +X2Q C56 C58 SINGLE n 1.511 0.0110 1.511 0.0110 +X2Q C55 C56 SINGLE n 1.525 0.0186 1.525 0.0186 +X2Q C58 C63 DOUBLE y 1.387 0.0100 1.387 0.0100 +X2Q C62 N61 DOUBLE y 1.332 0.0156 1.332 0.0156 +X2Q C41 N04 SINGLE y 1.341 0.0174 1.341 0.0174 +X2Q C48 N03 SINGLE y 1.335 0.0100 1.335 0.0100 +X2Q C26 N02 DOUBLE y 1.325 0.0100 1.325 0.0100 +X2Q C54 C55 SINGLE n 1.513 0.0100 1.513 0.0100 +X2Q C54 O57 DOUBLE n 1.234 0.0183 1.234 0.0183 +X2Q C26 C27 SINGLE y 1.422 0.0100 1.422 0.0100 +X2Q C62 C63 SINGLE y 1.382 0.0100 1.382 0.0100 +X2Q C25 C26 SINGLE n 1.463 0.0113 1.463 0.0113 +X2Q C20 C21 SINGLE y 1.379 0.0113 1.379 0.0113 +X2Q C19 C20 DOUBLE y 1.394 0.0120 1.394 0.0120 +X2Q C16 C21 DOUBLE y 1.392 0.0138 1.392 0.0138 +X2Q C10 C11 DOUBLE y 1.364 0.0110 1.364 0.0110 +X2Q C09 C10 SINGLE y 1.410 0.0138 1.410 0.0138 +X2Q C11 C12 SINGLE y 1.401 0.0145 1.401 0.0145 +X2Q C18 C19 SINGLE y 1.376 0.0102 1.376 0.0102 +X2Q C15 C16 SINGLE y 1.391 0.0200 1.391 0.0200 +X2Q C16 C17 SINGLE y 1.401 0.0100 1.401 0.0100 +X2Q C14 C15 DOUBLE y 1.391 0.0200 1.391 0.0200 +X2Q C22 C25 DOUBLE y 1.391 0.0200 1.391 0.0200 +X2Q C25 S52 SINGLE y 1.750 0.0200 1.750 0.0200 +X2Q C09 N01 DOUBLE y 1.369 0.0100 1.369 0.0100 +X2Q C05 N01 SINGLE y 1.325 0.0100 1.325 0.0100 +X2Q C08 C09 SINGLE y 1.418 0.0100 1.418 0.0100 +X2Q C12 C13 DOUBLE y 1.360 0.0112 1.360 0.0112 +X2Q C22 C23 SINGLE y 1.391 0.0200 1.391 0.0200 +X2Q C17 C18 DOUBLE y 1.395 0.0109 1.395 0.0109 +X2Q C17 S51 SINGLE y 1.730 0.0147 1.730 0.0147 +X2Q C05 C14 SINGLE n 1.463 0.0113 1.463 0.0113 +X2Q C14 S51 SINGLE y 1.750 0.0200 1.750 0.0200 +X2Q C05 C06 DOUBLE y 1.422 0.0100 1.422 0.0100 +X2Q C08 C13 SINGLE y 1.414 0.0112 1.414 0.0112 +X2Q C07 C08 DOUBLE y 1.409 0.0100 1.409 0.0100 +X2Q C24 S52 SINGLE y 1.730 0.0147 1.730 0.0147 +X2Q C06 C07 SINGLE y 1.360 0.0100 1.360 0.0100 +X2Q C23 C24 DOUBLE y 1.401 0.0100 1.401 0.0100 +X2Q C23 C38 SINGLE y 1.392 0.0138 1.392 0.0138 +X2Q C24 C35 SINGLE y 1.395 0.0109 1.395 0.0109 +X2Q C37 C38 DOUBLE y 1.379 0.0113 1.379 0.0113 +X2Q C35 C36 DOUBLE y 1.376 0.0102 1.376 0.0102 +X2Q C36 C37 SINGLE y 1.394 0.0120 1.394 0.0120 +X2Q C06 H1 SINGLE n 1.085 0.0150 0.939 0.0150 +X2Q C07 H2 SINGLE n 1.085 0.0150 0.943 0.0174 +X2Q C10 H3 SINGLE n 1.085 0.0150 0.944 0.0200 +X2Q C11 H4 SINGLE n 1.085 0.0150 0.944 0.0200 +X2Q C12 H5 SINGLE n 1.085 0.0150 0.944 0.0200 +X2Q C13 H6 SINGLE n 1.085 0.0150 0.941 0.0175 +X2Q C18 H7 SINGLE n 1.085 0.0150 0.941 0.0178 +X2Q C19 H8 SINGLE n 1.085 0.0150 0.942 0.0200 +X2Q C20 H9 SINGLE n 1.085 0.0150 0.942 0.0173 +X2Q C21 H10 SINGLE n 1.085 0.0150 0.943 0.0168 +X2Q C27 H11 SINGLE n 1.085 0.0150 0.939 0.0150 +X2Q C28 H12 SINGLE n 1.085 0.0150 0.943 0.0174 +X2Q C31 H13 SINGLE n 1.085 0.0150 0.944 0.0200 +X2Q C32 H14 SINGLE n 1.085 0.0150 0.944 0.0200 +X2Q C33 H15 SINGLE n 1.085 0.0150 0.944 0.0200 +X2Q C34 H16 SINGLE n 1.085 0.0150 0.941 0.0175 +X2Q C35 H17 SINGLE n 1.085 0.0150 0.941 0.0178 +X2Q C36 H18 SINGLE n 1.085 0.0150 0.942 0.0200 +X2Q C37 H19 SINGLE n 1.085 0.0150 0.942 0.0173 +X2Q C38 H20 SINGLE n 1.085 0.0150 0.943 0.0168 +X2Q C41 H21 SINGLE n 1.085 0.0150 0.944 0.0200 +X2Q C42 H22 SINGLE n 1.085 0.0150 0.943 0.0187 +X2Q C43 H23 SINGLE n 1.085 0.0150 0.943 0.0195 +X2Q C44 H24 SINGLE n 1.085 0.0150 0.944 0.0200 +X2Q C45 H25 SINGLE n 1.085 0.0150 0.944 0.0130 +X2Q C46 H26 SINGLE n 1.085 0.0150 0.944 0.0143 +X2Q C48 H27 SINGLE n 1.085 0.0150 0.947 0.0200 +X2Q C49 H28 SINGLE n 1.092 0.0100 0.981 0.0141 +X2Q C49 H29 SINGLE n 1.092 0.0100 0.981 0.0141 +X2Q C55 H30 SINGLE n 1.092 0.0100 0.971 0.0178 +X2Q C55 H31 SINGLE n 1.092 0.0100 0.971 0.0178 +X2Q C56 H32 SINGLE n 1.092 0.0100 0.982 0.0162 +X2Q C56 H33 SINGLE n 1.092 0.0100 0.982 0.0162 +X2Q C59 H34 SINGLE n 1.085 0.0150 0.940 0.0102 +X2Q C60 H35 SINGLE n 1.085 0.0150 0.943 0.0157 +X2Q C62 H36 SINGLE n 1.085 0.0150 0.943 0.0157 +X2Q C63 H37 SINGLE n 1.085 0.0150 0.940 0.0102 +X2Q N53 H38 SINGLE n 1.013 0.0120 0.885 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +X2Q IR50 N04 C40 121.2895 5.0 +X2Q IR50 N04 C41 121.2895 5.0 +X2Q IR50 N03 C39 121.0015 5.0 +X2Q IR50 N03 C48 121.0015 5.0 +X2Q IR50 N02 C30 120.9285 5.0 +X2Q IR50 N02 C26 120.9285 5.0 +X2Q IR50 C15 C16 125.1940 5.0 +X2Q IR50 C15 C14 125.1940 5.0 +X2Q IR50 N01 C09 120.9285 5.0 +X2Q IR50 N01 C05 120.9285 5.0 +X2Q IR50 C22 C25 125.1940 5.0 +X2Q IR50 C22 C23 125.1940 5.0 +X2Q N01 C05 C14 116.670 1.50 +X2Q N01 C05 C06 122.223 1.50 +X2Q C14 C05 C06 121.107 1.67 +X2Q C05 C06 C07 119.159 1.50 +X2Q C05 C06 H1 120.257 1.50 +X2Q C07 C06 H1 120.583 1.50 +X2Q C08 C07 C06 119.502 1.50 +X2Q C08 C07 H2 120.098 1.50 +X2Q C06 C07 H2 120.399 1.50 +X2Q C09 C08 C13 119.051 1.50 +X2Q C09 C08 C07 118.667 1.50 +X2Q C13 C08 C07 122.282 1.50 +X2Q C10 C09 N01 118.403 1.50 +X2Q C10 C09 C08 119.291 1.50 +X2Q N01 C09 C08 122.306 1.50 +X2Q C11 C10 C09 120.245 1.50 +X2Q C11 C10 H3 120.128 1.50 +X2Q C09 C10 H3 119.624 1.50 +X2Q C10 C11 C12 120.745 1.50 +X2Q C10 C11 H4 119.546 1.50 +X2Q C12 C11 H4 119.708 1.50 +X2Q C11 C12 C13 120.348 1.50 +X2Q C11 C12 H5 119.812 1.50 +X2Q C13 C12 H5 119.842 1.50 +X2Q C12 C13 C08 120.320 1.50 +X2Q C12 C13 H6 119.750 1.50 +X2Q C08 C13 H6 119.930 1.50 +X2Q C15 C14 C05 128.165 3.00 +X2Q C15 C14 S51 109.612 3.00 +X2Q C05 C14 S51 122.222 1.50 +X2Q C16 C15 C14 109.612 3.00 +X2Q C21 C16 C15 129.959 3.00 +X2Q C21 C16 C17 120.428 2.23 +X2Q C15 C16 C17 109.612 3.00 +X2Q C16 C17 C18 120.428 2.23 +X2Q C16 C17 S51 110.696 3.00 +X2Q C18 C17 S51 128.876 1.50 +X2Q C19 C18 C17 118.268 1.50 +X2Q C19 C18 H7 120.940 1.50 +X2Q C17 C18 H7 120.792 1.50 +X2Q C20 C19 C18 120.999 1.50 +X2Q C20 C19 H8 119.429 1.50 +X2Q C18 C19 H8 119.571 1.50 +X2Q C21 C20 C19 121.162 1.50 +X2Q C21 C20 H9 119.457 1.50 +X2Q C19 C20 H9 119.381 1.50 +X2Q C20 C21 C16 118.715 1.50 +X2Q C20 C21 H10 120.450 1.50 +X2Q C16 C21 H10 120.835 1.50 +X2Q C25 C22 C23 109.612 3.00 +X2Q C22 C23 C24 109.612 3.00 +X2Q C22 C23 C38 129.959 3.00 +X2Q C24 C23 C38 120.428 2.23 +X2Q S52 C24 C23 110.696 3.00 +X2Q S52 C24 C35 128.876 1.50 +X2Q C23 C24 C35 120.428 2.23 +X2Q C26 C25 C22 128.165 3.00 +X2Q C26 C25 S52 122.222 1.50 +X2Q C22 C25 S52 109.612 3.00 +X2Q N02 C26 C27 122.223 1.50 +X2Q N02 C26 C25 116.670 1.50 +X2Q C27 C26 C25 121.107 1.67 +X2Q C28 C27 C26 119.159 1.50 +X2Q C28 C27 H11 120.583 1.50 +X2Q C26 C27 H11 120.257 1.50 +X2Q C29 C28 C27 119.502 1.50 +X2Q C29 C28 H12 120.098 1.50 +X2Q C27 C28 H12 120.399 1.50 +X2Q C34 C29 C30 119.051 1.50 +X2Q C34 C29 C28 122.282 1.50 +X2Q C30 C29 C28 118.667 1.50 +X2Q C31 C30 C29 119.291 1.50 +X2Q C31 C30 N02 118.403 1.50 +X2Q C29 C30 N02 122.306 1.50 +X2Q C32 C31 C30 120.245 1.50 +X2Q C32 C31 H13 120.128 1.50 +X2Q C30 C31 H13 119.624 1.50 +X2Q C33 C32 C31 120.745 1.50 +X2Q C33 C32 H14 119.708 1.50 +X2Q C31 C32 H14 119.546 1.50 +X2Q C32 C33 C34 120.348 1.50 +X2Q C32 C33 H15 119.812 1.50 +X2Q C34 C33 H15 119.842 1.50 +X2Q C33 C34 C29 120.320 1.50 +X2Q C33 C34 H16 119.750 1.50 +X2Q C29 C34 H16 119.930 1.50 +X2Q C24 C35 C36 118.268 1.50 +X2Q C24 C35 H17 120.792 1.50 +X2Q C36 C35 H17 120.940 1.50 +X2Q C35 C36 C37 120.999 1.50 +X2Q C35 C36 H18 119.571 1.50 +X2Q C37 C36 H18 119.429 1.50 +X2Q C38 C37 C36 121.162 1.50 +X2Q C38 C37 H19 119.457 1.50 +X2Q C36 C37 H19 119.381 1.50 +X2Q C23 C38 C37 118.715 1.50 +X2Q C23 C38 H20 120.835 1.50 +X2Q C37 C38 H20 120.450 1.50 +X2Q C45 C39 C40 121.379 1.50 +X2Q C45 C39 N03 121.995 1.50 +X2Q C40 C39 N03 116.626 1.50 +X2Q C44 C40 C39 121.334 1.50 +X2Q C44 C40 N04 122.085 1.50 +X2Q C39 C40 N04 116.581 1.50 +X2Q C42 C41 N04 123.665 1.50 +X2Q C42 C41 H21 118.470 1.50 +X2Q N04 C41 H21 117.868 1.86 +X2Q C43 C42 C41 118.494 1.50 +X2Q C43 C42 H22 120.818 1.50 +X2Q C41 C42 H22 120.683 1.50 +X2Q C44 C43 C42 119.277 1.50 +X2Q C44 C43 H23 120.268 1.50 +X2Q C42 C43 H23 120.455 1.50 +X2Q C43 C44 C40 119.060 1.50 +X2Q C43 C44 H24 120.573 1.50 +X2Q C40 C44 H24 120.367 1.50 +X2Q C46 C45 C39 119.243 1.50 +X2Q C46 C45 H25 120.391 1.50 +X2Q C39 C45 H25 120.366 1.50 +X2Q C45 C46 C47 120.688 1.50 +X2Q C45 C46 H26 119.496 1.50 +X2Q C47 C46 H26 119.815 1.50 +X2Q C46 C47 C49 122.157 1.50 +X2Q C46 C47 C48 117.015 1.50 +X2Q C49 C47 C48 120.828 1.50 +X2Q C47 C48 N03 123.061 1.50 +X2Q C47 C48 H27 118.500 1.50 +X2Q N03 C48 H27 118.439 1.50 +X2Q C47 C49 N53 113.441 1.50 +X2Q C47 C49 H28 108.985 1.50 +X2Q C47 C49 H29 108.985 1.50 +X2Q N53 C49 H28 108.941 1.50 +X2Q N53 C49 H29 108.941 1.50 +X2Q H28 C49 H29 107.905 1.50 +X2Q N53 C54 C55 115.998 2.17 +X2Q N53 C54 O57 122.384 1.50 +X2Q C55 C54 O57 121.618 1.50 +X2Q C56 C55 C54 112.904 3.00 +X2Q C56 C55 H30 109.012 1.50 +X2Q C56 C55 H31 109.012 1.50 +X2Q C54 C55 H30 108.683 1.50 +X2Q C54 C55 H31 108.683 1.50 +X2Q H30 C55 H31 108.265 1.50 +X2Q C58 C56 C55 113.705 2.48 +X2Q C58 C56 H32 108.886 1.50 +X2Q C58 C56 H33 108.886 1.50 +X2Q C55 C56 H32 108.651 1.50 +X2Q C55 C56 H33 108.651 1.50 +X2Q H32 C56 H33 107.667 2.49 +X2Q C59 C58 C56 121.652 3.00 +X2Q C59 C58 C63 116.697 1.50 +X2Q C56 C58 C63 121.652 3.00 +X2Q C60 C59 C58 119.668 1.50 +X2Q C60 C59 H34 120.215 1.50 +X2Q C58 C59 H34 120.118 1.50 +X2Q C59 C60 N61 123.609 1.50 +X2Q C59 C60 H35 118.365 1.50 +X2Q N61 C60 H35 118.027 1.50 +X2Q N61 C62 C63 123.609 1.50 +X2Q N61 C62 H36 118.027 1.50 +X2Q C63 C62 H36 118.365 1.50 +X2Q C58 C63 C62 119.668 1.50 +X2Q C58 C63 H37 120.118 1.50 +X2Q C62 C63 H37 120.215 1.50 +X2Q C09 N01 C05 118.143 1.50 +X2Q C30 N02 C26 118.143 1.50 +X2Q C39 N03 C48 117.997 1.50 +X2Q C40 N04 C41 117.421 1.50 +X2Q C49 N53 C54 122.965 2.13 +X2Q C49 N53 H38 118.591 3.00 +X2Q C54 N53 H38 118.443 2.87 +X2Q C60 N61 C62 116.751 2.24 +X2Q C17 S51 C14 100.467 2.65 +X2Q C25 S52 C24 100.467 2.65 +X2Q C15 IR50 C22 88.15 2.82 +X2Q C15 IR50 N01 87.52 7.25 +X2Q C15 IR50 N03 172.9 3.32 +X2Q C15 IR50 N04 97.34 4.18 +X2Q C15 IR50 N02 87.52 7.25 +X2Q C22 IR50 N01 87.52 7.25 +X2Q C22 IR50 N03 97.34 4.18 +X2Q C22 IR50 N04 172.9 3.32 +X2Q C22 IR50 N02 87.52 7.25 +X2Q N01 IR50 N03 92.71 4.98 +X2Q N01 IR50 N04 92.71 4.98 +X2Q N01 IR50 N02 172.64 2.23 +X2Q N03 IR50 N04 77.38 5.81 +X2Q N03 IR50 N02 92.71 4.98 +X2Q N04 IR50 N02 92.71 4.98 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +X2Q const_0 N01 C05 C06 C07 0.000 0.0 1 +X2Q const_1 C14 C05 N01 C09 180.000 0.0 1 +X2Q sp2_sp2_1 N01 C05 C14 C15 0.000 5.0 2 +X2Q const_2 C14 C15 C16 C21 180.000 0.0 1 +X2Q const_3 C21 C16 C17 C18 0.000 0.0 1 +X2Q const_4 C15 C16 C21 C20 180.000 0.0 1 +X2Q const_5 C16 C17 C18 C19 0.000 0.0 1 +X2Q const_6 C16 C17 S51 C14 0.000 0.0 1 +X2Q const_7 C17 C18 C19 C20 0.000 0.0 1 +X2Q const_8 C18 C19 C20 C21 0.000 0.0 1 +X2Q const_9 C19 C20 C21 C16 0.000 0.0 1 +X2Q const_10 C25 C22 C23 C24 0.000 0.0 1 +X2Q const_11 C23 C22 C25 C26 180.000 0.0 1 +X2Q const_12 C22 C23 C24 S52 0.000 0.0 1 +X2Q const_13 C22 C23 C38 C37 180.000 0.0 1 +X2Q const_14 S52 C24 C35 C36 180.000 0.0 1 +X2Q const_15 C23 C24 S52 C25 0.000 0.0 1 +X2Q const_16 C05 C06 C07 C08 0.000 0.0 1 +X2Q sp2_sp2_2 C22 C25 C26 N02 0.000 5.0 2 +X2Q const_17 C26 C25 S52 C24 180.000 0.0 1 +X2Q const_18 N02 C26 C27 C28 0.000 0.0 1 +X2Q const_19 C27 C26 N02 C30 0.000 0.0 1 +X2Q const_20 C26 C27 C28 C29 0.000 0.0 1 +X2Q const_21 C27 C28 C29 C34 180.000 0.0 1 +X2Q const_22 C34 C29 C30 C31 0.000 0.0 1 +X2Q const_23 C30 C29 C34 C33 0.000 0.0 1 +X2Q const_24 C29 C30 C31 C32 0.000 0.0 1 +X2Q const_25 C31 C30 N02 C26 180.000 0.0 1 +X2Q const_26 C30 C31 C32 C33 0.000 0.0 1 +X2Q const_27 C31 C32 C33 C34 0.000 0.0 1 +X2Q const_28 C32 C33 C34 C29 0.000 0.0 1 +X2Q const_29 C06 C07 C08 C09 0.000 0.0 1 +X2Q const_30 C24 C35 C36 C37 0.000 0.0 1 +X2Q const_31 C35 C36 C37 C38 0.000 0.0 1 +X2Q const_32 C36 C37 C38 C23 0.000 0.0 1 +X2Q sp2_sp2_3 C45 C39 C40 C44 180.000 5.0 2 +X2Q const_33 C40 C39 C45 C46 180.000 0.0 1 +X2Q const_34 C45 C39 N03 C48 0.000 0.0 1 +X2Q const_35 C39 C40 C44 C43 180.000 0.0 1 +X2Q const_36 C44 C40 N04 C41 0.000 0.0 1 +X2Q const_37 N04 C41 C42 C43 0.000 0.0 1 +X2Q const_38 C42 C41 N04 C40 0.000 0.0 1 +X2Q const_39 C41 C42 C43 C44 0.000 0.0 1 +X2Q const_40 C42 C43 C44 C40 0.000 0.0 1 +X2Q const_41 C13 C08 C09 C10 0.000 0.0 1 +X2Q const_42 C09 C08 C13 C12 0.000 0.0 1 +X2Q const_43 C39 C45 C46 C47 0.000 0.0 1 +X2Q const_44 C45 C46 C47 C49 180.000 0.0 1 +X2Q const_45 C49 C47 C48 N03 180.000 0.0 1 +X2Q sp2_sp3_1 C46 C47 C49 N53 -90.000 20.0 6 +X2Q const_46 C47 C48 N03 C39 0.000 0.0 1 +X2Q sp2_sp3_2 C54 N53 C49 C47 120.000 20.0 6 +X2Q sp2_sp3_3 N53 C54 C55 C56 120.000 20.0 6 +X2Q sp2_sp2_4 C55 C54 N53 C49 180.000 5.0 2 +X2Q sp3_sp3_1 C54 C55 C56 C58 180.000 10.0 3 +X2Q sp2_sp3_4 C59 C58 C56 C55 -90.000 20.0 6 +X2Q const_47 C56 C58 C59 C60 180.000 0.0 1 +X2Q const_48 C56 C58 C63 C62 180.000 0.0 1 +X2Q const_49 C58 C59 C60 N61 0.000 0.0 1 +X2Q const_50 N01 C09 C10 C11 180.000 0.0 1 +X2Q const_51 C10 C09 N01 C05 180.000 0.0 1 +X2Q const_52 C59 C60 N61 C62 0.000 0.0 1 +X2Q const_53 N61 C62 C63 C58 0.000 0.0 1 +X2Q const_54 C63 C62 N61 C60 0.000 0.0 1 +X2Q const_55 C09 C10 C11 C12 0.000 0.0 1 +X2Q const_56 C10 C11 C12 C13 0.000 0.0 1 +X2Q const_57 C11 C12 C13 C08 0.000 0.0 1 +X2Q const_58 C05 C14 C15 C16 180.000 0.0 1 +X2Q const_59 C15 C14 S51 C17 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +X2Q plan-14 IR50 0.060 +X2Q plan-14 N04 0.060 +X2Q plan-14 C40 0.060 +X2Q plan-14 C41 0.060 +X2Q plan-15 IR50 0.060 +X2Q plan-15 N03 0.060 +X2Q plan-15 C39 0.060 +X2Q plan-15 C48 0.060 +X2Q plan-16 IR50 0.060 +X2Q plan-16 N02 0.060 +X2Q plan-16 C30 0.060 +X2Q plan-16 C26 0.060 +X2Q plan-17 IR50 0.060 +X2Q plan-17 C15 0.060 +X2Q plan-17 C16 0.060 +X2Q plan-17 C14 0.060 +X2Q plan-18 IR50 0.060 +X2Q plan-18 N01 0.060 +X2Q plan-18 C09 0.060 +X2Q plan-18 C05 0.060 +X2Q plan-19 IR50 0.060 +X2Q plan-19 C22 0.060 +X2Q plan-19 C25 0.060 +X2Q plan-19 C23 0.060 +X2Q plan-1 C05 0.020 +X2Q plan-1 C06 0.020 +X2Q plan-1 C07 0.020 +X2Q plan-1 C08 0.020 +X2Q plan-1 C09 0.020 +X2Q plan-1 C10 0.020 +X2Q plan-1 C13 0.020 +X2Q plan-1 C14 0.020 +X2Q plan-1 H1 0.020 +X2Q plan-1 H2 0.020 +X2Q plan-1 N01 0.020 +X2Q plan-2 C05 0.020 +X2Q plan-2 C14 0.020 +X2Q plan-2 C15 0.020 +X2Q plan-2 C16 0.020 +X2Q plan-2 C17 0.020 +X2Q plan-2 C18 0.020 +X2Q plan-2 C21 0.020 +X2Q plan-2 S51 0.020 +X2Q plan-3 C15 0.020 +X2Q plan-3 C16 0.020 +X2Q plan-3 C17 0.020 +X2Q plan-3 C18 0.020 +X2Q plan-3 C19 0.020 +X2Q plan-3 C20 0.020 +X2Q plan-3 C21 0.020 +X2Q plan-3 H10 0.020 +X2Q plan-3 H7 0.020 +X2Q plan-3 H8 0.020 +X2Q plan-3 H9 0.020 +X2Q plan-3 S51 0.020 +X2Q plan-4 C22 0.020 +X2Q plan-4 C23 0.020 +X2Q plan-4 C24 0.020 +X2Q plan-4 C25 0.020 +X2Q plan-4 C26 0.020 +X2Q plan-4 C35 0.020 +X2Q plan-4 C38 0.020 +X2Q plan-4 S52 0.020 +X2Q plan-5 C22 0.020 +X2Q plan-5 C23 0.020 +X2Q plan-5 C24 0.020 +X2Q plan-5 C35 0.020 +X2Q plan-5 C36 0.020 +X2Q plan-5 C37 0.020 +X2Q plan-5 C38 0.020 +X2Q plan-5 H17 0.020 +X2Q plan-5 H18 0.020 +X2Q plan-5 H19 0.020 +X2Q plan-5 H20 0.020 +X2Q plan-5 S52 0.020 +X2Q plan-6 C25 0.020 +X2Q plan-6 C26 0.020 +X2Q plan-6 C27 0.020 +X2Q plan-6 C28 0.020 +X2Q plan-6 C29 0.020 +X2Q plan-6 C30 0.020 +X2Q plan-6 C31 0.020 +X2Q plan-6 C34 0.020 +X2Q plan-6 H11 0.020 +X2Q plan-6 H12 0.020 +X2Q plan-6 N02 0.020 +X2Q plan-7 C28 0.020 +X2Q plan-7 C29 0.020 +X2Q plan-7 C30 0.020 +X2Q plan-7 C31 0.020 +X2Q plan-7 C32 0.020 +X2Q plan-7 C33 0.020 +X2Q plan-7 C34 0.020 +X2Q plan-7 H13 0.020 +X2Q plan-7 H14 0.020 +X2Q plan-7 H15 0.020 +X2Q plan-7 H16 0.020 +X2Q plan-7 N02 0.020 +X2Q plan-8 C39 0.020 +X2Q plan-8 C40 0.020 +X2Q plan-8 C45 0.020 +X2Q plan-8 C46 0.020 +X2Q plan-8 C47 0.020 +X2Q plan-8 C48 0.020 +X2Q plan-8 C49 0.020 +X2Q plan-8 H25 0.020 +X2Q plan-8 H26 0.020 +X2Q plan-8 H27 0.020 +X2Q plan-8 N03 0.020 +X2Q plan-9 C39 0.020 +X2Q plan-9 C40 0.020 +X2Q plan-9 C41 0.020 +X2Q plan-9 C42 0.020 +X2Q plan-9 C43 0.020 +X2Q plan-9 C44 0.020 +X2Q plan-9 H21 0.020 +X2Q plan-9 H22 0.020 +X2Q plan-9 H23 0.020 +X2Q plan-9 H24 0.020 +X2Q plan-9 N04 0.020 +X2Q plan-10 C07 0.020 +X2Q plan-10 C08 0.020 +X2Q plan-10 C09 0.020 +X2Q plan-10 C10 0.020 +X2Q plan-10 C11 0.020 +X2Q plan-10 C12 0.020 +X2Q plan-10 C13 0.020 +X2Q plan-10 H3 0.020 +X2Q plan-10 H4 0.020 +X2Q plan-10 H5 0.020 +X2Q plan-10 H6 0.020 +X2Q plan-10 N01 0.020 +X2Q plan-11 C56 0.020 +X2Q plan-11 C58 0.020 +X2Q plan-11 C59 0.020 +X2Q plan-11 C60 0.020 +X2Q plan-11 C62 0.020 +X2Q plan-11 C63 0.020 +X2Q plan-11 H34 0.020 +X2Q plan-11 H35 0.020 +X2Q plan-11 H36 0.020 +X2Q plan-11 H37 0.020 +X2Q plan-11 N61 0.020 +X2Q plan-12 C54 0.020 +X2Q plan-12 C55 0.020 +X2Q plan-12 N53 0.020 +X2Q plan-12 O57 0.020 +X2Q plan-13 C49 0.020 +X2Q plan-13 C54 0.020 +X2Q plan-13 H38 0.020 +X2Q plan-13 N53 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +X2Q ring-1 C05 YES +X2Q ring-1 C06 YES +X2Q ring-1 C07 YES +X2Q ring-1 C08 YES +X2Q ring-1 C09 YES +X2Q ring-1 N01 YES +X2Q ring-2 C14 YES +X2Q ring-2 C15 YES +X2Q ring-2 C16 YES +X2Q ring-2 C17 YES +X2Q ring-2 S51 YES +X2Q ring-3 C16 YES +X2Q ring-3 C17 YES +X2Q ring-3 C18 YES +X2Q ring-3 C19 YES +X2Q ring-3 C20 YES +X2Q ring-3 C21 YES +X2Q ring-4 C22 YES +X2Q ring-4 C23 YES +X2Q ring-4 C24 YES +X2Q ring-4 C25 YES +X2Q ring-4 S52 YES +X2Q ring-5 C23 YES +X2Q ring-5 C24 YES +X2Q ring-5 C35 YES +X2Q ring-5 C36 YES +X2Q ring-5 C37 YES +X2Q ring-5 C38 YES +X2Q ring-6 C26 YES +X2Q ring-6 C27 YES +X2Q ring-6 C28 YES +X2Q ring-6 C29 YES +X2Q ring-6 C30 YES +X2Q ring-6 N02 YES +X2Q ring-7 C29 YES +X2Q ring-7 C30 YES +X2Q ring-7 C31 YES +X2Q ring-7 C32 YES +X2Q ring-7 C33 YES +X2Q ring-7 C34 YES +X2Q ring-8 C39 YES +X2Q ring-8 C45 YES +X2Q ring-8 C46 YES +X2Q ring-8 C47 YES +X2Q ring-8 C48 YES +X2Q ring-8 N03 YES +X2Q ring-9 C40 YES +X2Q ring-9 C41 YES +X2Q ring-9 C42 YES +X2Q ring-9 C43 YES +X2Q ring-9 C44 YES +X2Q ring-9 N04 YES +X2Q ring-10 C08 YES +X2Q ring-10 C09 YES +X2Q ring-10 C10 YES +X2Q ring-10 C11 YES +X2Q ring-10 C12 YES +X2Q ring-10 C13 YES +X2Q ring-11 C58 YES +X2Q ring-11 C59 YES +X2Q ring-11 C60 YES +X2Q ring-11 C62 YES +X2Q ring-11 C63 YES +X2Q ring-11 N61 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +X2Q acedrg 311 'dictionary generator' +X2Q 'acedrg_database' 12 'data source' +X2Q rdkit 2019.09.1 'Chemoinformatics tool' +X2Q servalcat 0.4.93 'optimization tool' +X2Q metalCoord 0.1.63 'metal coordination analysis' diff --git a/x/X4E.cif b/x/X4E.cif new file mode 100644 index 000000000..995a48226 --- /dev/null +++ b/x/X4E.cif @@ -0,0 +1,880 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +X4E X4E . NON-POLYMER 100 62 . + +data_comp_X4E +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +X4E IR61 IR61 IR IR 2.00 -12.949 -32.681 -11.197 +X4E C06 C06 C CR16 0 -20.986 -26.080 -11.513 +X4E C07 C07 C CR6 0 -10.450 -33.090 -12.373 +X4E C08 C08 C CR16 0 -9.089 -33.020 -12.797 +X4E C09 C09 C CR16 0 -8.443 -31.831 -12.798 +X4E C10 C10 C CR66 0 -9.133 -30.684 -12.386 +X4E C11 C11 C CR66 0 -10.486 -30.815 -11.971 +X4E C12 C12 C CR16 0 -11.143 -29.632 -11.565 +X4E C13 C13 C CR16 0 -10.510 -28.424 -11.573 +X4E C14 C14 C CR16 0 -9.183 -28.312 -11.982 +X4E C15 C15 C CR16 0 -8.504 -29.417 -12.379 +X4E C16 C16 C CR5 0 -11.138 -34.382 -12.355 +X4E C17 C17 C CR5 -1 -12.394 -34.625 -11.838 +X4E C18 C18 C CR56 0 -12.828 -35.976 -11.979 +X4E C19 C19 C CR56 0 -11.872 -36.780 -12.624 +X4E C20 C20 C CR16 0 -12.090 -38.137 -12.862 +X4E C21 C21 C CR16 0 -13.280 -38.686 -12.451 +X4E C22 C22 C CR16 0 -14.239 -37.905 -11.812 +X4E C23 C23 C CR16 0 -14.027 -36.564 -11.571 +X4E C24 C24 C CR5 -1 -13.649 -31.044 -9.987 +X4E C25 C25 C CR56 0 -13.431 -30.360 -8.762 +X4E C26 C26 C CR56 0 -13.959 -29.057 -8.773 +X4E C27 C27 C CR5 0 -14.357 -30.311 -10.921 +X4E C28 C28 C CR6 0 -14.677 -30.750 -12.281 +X4E C29 C29 C CR16 0 -15.640 -30.040 -13.055 +X4E C30 C30 C CR16 0 -15.950 -30.470 -14.302 +X4E C31 C31 C CR66 0 -15.305 -31.608 -14.810 +X4E C32 C32 C CR66 0 -14.352 -32.272 -13.993 +X4E C33 C33 C CR16 0 -13.720 -33.413 -14.535 +X4E C34 C34 C CR16 0 -14.015 -33.858 -15.789 +X4E C35 C35 C CR16 0 -14.954 -33.198 -16.582 +X4E C36 C36 C CR16 0 -15.585 -32.094 -16.108 +X4E C37 C37 C CR16 0 -13.850 -28.215 -7.667 +X4E C38 C38 C CR16 0 -13.206 -28.687 -6.550 +X4E C39 C39 C CR16 0 -12.678 -29.975 -6.523 +X4E C40 C40 C CR16 0 -12.784 -30.814 -7.612 +X4E C41 C41 C CR6 0 -14.431 -34.058 -9.189 +X4E C42 C42 C CR6 0 -13.001 -34.298 -8.860 +X4E C43 C43 C CR16 0 -10.830 -33.624 -9.182 +X4E C44 C44 C CR16 0 -10.346 -34.552 -8.290 +X4E C45 C45 C CR16 0 -11.238 -35.361 -7.641 +X4E C46 C46 C CR16 0 -12.580 -35.227 -7.905 +X4E C47 C47 C CR16 0 -15.477 -34.422 -8.344 +X4E C48 C48 C CR16 0 -16.772 -34.146 -8.725 +X4E C49 C49 C CR6 0 -17.021 -33.571 -9.943 +X4E C50 C50 C CR16 0 -15.931 -33.247 -10.723 +X4E C51 C51 C CH2 0 -18.416 -33.202 -10.392 +X4E C52 C52 C C 0 -18.626 -31.157 -9.023 +X4E C53 C53 C CH2 0 -18.192 -29.703 -9.005 +X4E C54 C54 C CH2 0 -19.245 -28.666 -8.580 +X4E C55 C55 C CR6 0 -19.818 -27.732 -9.661 +X4E C56 C56 C CR16 0 -21.193 -27.550 -9.776 +X4E C58 C58 C CR16 0 -19.621 -26.177 -11.482 +X4E C59 C59 C CR16 0 -19.033 -26.997 -10.544 +X4E N01 N01 N NRD6 1 -11.151 -32.032 -11.950 +X4E N02 N02 N NRD6 1 -14.039 -31.842 -12.716 +X4E N03 N03 N NRD6 1 -14.651 -33.455 -10.374 +X4E N04 N04 N NRD6 1 -12.135 -33.498 -9.513 +X4E N05 N05 N NH1 0 -18.654 -31.770 -10.212 +X4E N57 N57 N NRD6 0 -21.782 -26.751 -10.679 +X4E O60 O60 O O 0 -18.953 -31.729 -7.972 +X4E S62 S62 S S2 0 -10.487 -35.848 -13.033 +X4E S63 S63 S S2 0 -14.705 -28.726 -10.289 +X4E H1 H1 H H 0 -21.384 -25.515 -12.153 +X4E H2 H2 H H 0 -8.636 -33.794 -13.067 +X4E H3 H3 H H 0 -7.546 -31.772 -13.082 +X4E H4 H4 H H 0 -12.011 -29.672 -11.298 +X4E H5 H5 H H 0 -10.980 -27.653 -11.296 +X4E H6 H6 H H 0 -8.757 -27.470 -11.982 +X4E H7 H7 H H 0 -7.609 -29.338 -12.656 +X4E H8 H8 H H 0 -11.440 -38.660 -13.296 +X4E H9 H9 H H 0 -13.450 -39.600 -12.603 +X4E H10 H10 H H 0 -15.048 -38.302 -11.538 +X4E H11 H11 H H 0 -14.689 -36.056 -11.142 +X4E H12 H12 H H 0 -16.072 -29.287 -12.701 +X4E H13 H13 H H 0 -16.584 -30.009 -14.825 +X4E H14 H14 H H 0 -13.097 -33.864 -14.038 +X4E H15 H15 H H 0 -13.576 -34.624 -16.125 +X4E H16 H16 H H 0 -15.146 -33.516 -17.450 +X4E H17 H17 H H 0 -16.219 -31.654 -16.646 +X4E H18 H18 H H 0 -14.207 -27.344 -7.688 +X4E H19 H19 H H 0 -13.122 -28.135 -5.791 +X4E H20 H20 H H 0 -12.242 -30.279 -5.746 +X4E H21 H21 H H 0 -12.421 -31.680 -7.575 +X4E H22 H22 H H 0 -10.209 -33.081 -9.631 +X4E H23 H23 H H 0 -9.421 -34.618 -8.121 +X4E H24 H24 H H 0 -10.937 -35.998 -7.014 +X4E H25 H25 H H 0 -13.201 -35.789 -7.473 +X4E H26 H26 H H 0 -15.308 -34.821 -7.507 +X4E H27 H27 H H 0 -17.488 -34.378 -8.155 +X4E H28 H28 H H 0 -16.105 -32.831 -11.544 +X4E H29 H29 H H 0 -19.077 -33.709 -9.873 +X4E H30 H30 H H 0 -18.526 -33.432 -11.340 +X4E H31 H31 H H 0 -17.867 -29.473 -9.889 +X4E H32 H32 H H 0 -17.440 -29.630 -8.395 +X4E H33 H33 H H 0 -18.849 -28.107 -7.876 +X4E H34 H34 H H 0 -19.988 -29.145 -8.150 +X4E H35 H35 H H 0 -21.758 -28.027 -9.185 +X4E H36 H36 H H 0 -19.092 -25.685 -12.088 +X4E H37 H37 H H 0 -18.093 -27.078 -10.511 +X4E H38 H38 H H 0 -18.851 -31.306 -10.943 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +X4E C06 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +X4E C07 C[6a](C[5a]C[5a]S[5a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>} +X4E C08 C[6a](C[6a]C[5a]N[6a])(C[6a]C[6a,6a]H)(H){1|C<2>,1|S<2>,2|C<3>} +X4E C09 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +X4E C10 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{2|C<3>,3|H<1>} +X4E C11 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X4E C12 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +X4E C13 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +X4E C14 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +X4E C15 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +X4E C16 C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a,6a])(S[5a]C[5a,6a]){1|H<1>,4|C<3>} +X4E C17 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,1|N<2>,3|C<3>} +X4E C18 C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(C[5a]C[5a]){2|C<3>,2|H<1>} +X4E C19 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>} +X4E C20 C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +X4E C21 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<2>} +X4E C22 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +X4E C23 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,1|S<2>,2|C<3>} +X4E C24 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,1|N<2>,3|C<3>} +X4E C25 C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(C[5a]C[5a]){2|C<3>,2|H<1>} +X4E C26 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>} +X4E C27 C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a,6a])(S[5a]C[5a,6a]){1|H<1>,4|C<3>} +X4E C28 C[6a](C[5a]C[5a]S[5a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>} +X4E C29 C[6a](C[6a]C[5a]N[6a])(C[6a]C[6a,6a]H)(H){1|C<2>,1|S<2>,2|C<3>} +X4E C30 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +X4E C31 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{2|C<3>,3|H<1>} +X4E C32 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X4E C33 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +X4E C34 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +X4E C35 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +X4E C36 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +X4E C37 C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +X4E C38 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<2>} +X4E C39 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +X4E C40 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,1|S<2>,2|C<3>} +X4E C41 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X4E C42 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X4E C43 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X4E C44 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X4E C45 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +X4E C46 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +X4E C47 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,2|C<3>} +X4E C48 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +X4E C49 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CHHN){1|C<3>,1|H<1>} +X4E C50 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X4E C51 C(C[6a]C[6a]2)(NCH)(H)2 +X4E C52 C(CCHH)(NCH)(O) +X4E C53 C(CC[6a]HH)(CNO)(H)2 +X4E C54 C(C[6a]C[6a]2)(CCHH)(H)2 +X4E C55 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCHH){1|C<3>,1|H<1>} +X4E C56 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +X4E C58 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|C<4>} +X4E C59 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|N<2>,2|H<1>} +X4E N01 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a]C[6a]){1|C<2>,1|S<2>,2|H<1>,3|C<3>} +X4E N02 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a]C[6a]){1|C<2>,1|S<2>,2|H<1>,3|C<3>} +X4E N03 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +X4E N04 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +X4E N05 N(CC[6a]HH)(CCO)(H) +X4E N57 N[6a](C[6a]C[6a]H)2{1|C<3>,1|C<4>,1|H<1>} +X4E O60 O(CCN) +X4E S62 S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<2>,3|C<3>} +X4E S63 S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<2>,3|C<3>} +X4E H1 H(C[6a]C[6a]N[6a]) +X4E H2 H(C[6a]C[6a]2) +X4E H3 H(C[6a]C[6a,6a]C[6a]) +X4E H4 H(C[6a]C[6a,6a]C[6a]) +X4E H5 H(C[6a]C[6a]2) +X4E H6 H(C[6a]C[6a]2) +X4E H7 H(C[6a]C[6a,6a]C[6a]) +X4E H8 H(C[6a]C[5a,6a]C[6a]) +X4E H9 H(C[6a]C[6a]2) +X4E H10 H(C[6a]C[6a]2) +X4E H11 H(C[6a]C[5a,6a]C[6a]) +X4E H12 H(C[6a]C[6a]2) +X4E H13 H(C[6a]C[6a,6a]C[6a]) +X4E H14 H(C[6a]C[6a,6a]C[6a]) +X4E H15 H(C[6a]C[6a]2) +X4E H16 H(C[6a]C[6a]2) +X4E H17 H(C[6a]C[6a,6a]C[6a]) +X4E H18 H(C[6a]C[5a,6a]C[6a]) +X4E H19 H(C[6a]C[6a]2) +X4E H20 H(C[6a]C[6a]2) +X4E H21 H(C[6a]C[5a,6a]C[6a]) +X4E H22 H(C[6a]C[6a]N[6a]) +X4E H23 H(C[6a]C[6a]2) +X4E H24 H(C[6a]C[6a]2) +X4E H25 H(C[6a]C[6a]2) +X4E H26 H(C[6a]C[6a]2) +X4E H27 H(C[6a]C[6a]2) +X4E H28 H(C[6a]C[6a]N[6a]) +X4E H29 H(CC[6a]HN) +X4E H30 H(CC[6a]HN) +X4E H31 H(CCCH) +X4E H32 H(CCCH) +X4E H33 H(CC[6a]CH) +X4E H34 H(CC[6a]CH) +X4E H35 H(C[6a]C[6a]N[6a]) +X4E H36 H(C[6a]C[6a]2) +X4E H37 H(C[6a]C[6a]2) +X4E H38 H(NCC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +X4E C17 IR61 SINGLE n 2.04 0.04 2.04 0.04 +X4E C24 IR61 SINGLE n 2.07 0.05 2.07 0.05 +X4E N01 IR61 SINGLE n 2.03 0.01 2.03 0.01 +X4E N02 IR61 SINGLE n 2.03 0.01 2.03 0.01 +X4E IR61 N03 SINGLE n 2.03 0.01 2.03 0.01 +X4E IR61 N04 SINGLE n 2.03 0.01 2.03 0.01 +X4E C06 C58 DOUBLE y 1.371 0.0187 1.371 0.0187 +X4E C06 N57 SINGLE y 1.337 0.0200 1.337 0.0200 +X4E C07 C08 DOUBLE y 1.422 0.0100 1.422 0.0100 +X4E C07 C16 SINGLE n 1.463 0.0113 1.463 0.0113 +X4E C07 N01 SINGLE y 1.325 0.0100 1.325 0.0100 +X4E C08 C09 SINGLE y 1.360 0.0100 1.360 0.0100 +X4E C09 C10 DOUBLE y 1.409 0.0100 1.409 0.0100 +X4E C10 C11 SINGLE y 1.418 0.0100 1.418 0.0100 +X4E C10 C15 SINGLE y 1.414 0.0112 1.414 0.0112 +X4E C11 C12 SINGLE y 1.410 0.0138 1.410 0.0138 +X4E C11 N01 DOUBLE y 1.369 0.0100 1.369 0.0100 +X4E C12 C13 DOUBLE y 1.364 0.0110 1.364 0.0110 +X4E C13 C14 SINGLE y 1.401 0.0145 1.401 0.0145 +X4E C14 C15 DOUBLE y 1.360 0.0112 1.360 0.0112 +X4E C16 C17 DOUBLE y 1.391 0.0200 1.391 0.0200 +X4E C16 S62 SINGLE y 1.750 0.0200 1.750 0.0200 +X4E C17 C18 SINGLE y 1.391 0.0200 1.391 0.0200 +X4E C18 C19 DOUBLE y 1.401 0.0100 1.401 0.0100 +X4E C18 C23 SINGLE y 1.392 0.0138 1.392 0.0138 +X4E C19 C20 SINGLE y 1.395 0.0109 1.395 0.0109 +X4E C19 S62 SINGLE y 1.730 0.0147 1.730 0.0147 +X4E C20 C21 DOUBLE y 1.376 0.0102 1.376 0.0102 +X4E C21 C22 SINGLE y 1.394 0.0120 1.394 0.0120 +X4E C22 C23 DOUBLE y 1.379 0.0113 1.379 0.0113 +X4E C24 C25 SINGLE y 1.391 0.0200 1.391 0.0200 +X4E C24 C27 DOUBLE y 1.391 0.0200 1.391 0.0200 +X4E C25 C26 DOUBLE y 1.401 0.0100 1.401 0.0100 +X4E C25 C40 SINGLE y 1.392 0.0138 1.392 0.0138 +X4E C26 C37 SINGLE y 1.395 0.0109 1.395 0.0109 +X4E C26 S63 SINGLE y 1.730 0.0147 1.730 0.0147 +X4E C27 C28 SINGLE n 1.463 0.0113 1.463 0.0113 +X4E C27 S63 SINGLE y 1.750 0.0200 1.750 0.0200 +X4E C28 C29 DOUBLE y 1.422 0.0100 1.422 0.0100 +X4E C28 N02 SINGLE y 1.325 0.0100 1.325 0.0100 +X4E C29 C30 SINGLE y 1.360 0.0100 1.360 0.0100 +X4E C30 C31 DOUBLE y 1.409 0.0100 1.409 0.0100 +X4E C31 C32 SINGLE y 1.418 0.0100 1.418 0.0100 +X4E C31 C36 SINGLE y 1.414 0.0112 1.414 0.0112 +X4E C32 C33 SINGLE y 1.410 0.0138 1.410 0.0138 +X4E C32 N02 DOUBLE y 1.369 0.0100 1.369 0.0100 +X4E C33 C34 DOUBLE y 1.364 0.0110 1.364 0.0110 +X4E C34 C35 SINGLE y 1.401 0.0145 1.401 0.0145 +X4E C35 C36 DOUBLE y 1.360 0.0112 1.360 0.0112 +X4E C37 C38 DOUBLE y 1.376 0.0102 1.376 0.0102 +X4E C38 C39 SINGLE y 1.394 0.0120 1.394 0.0120 +X4E C39 C40 DOUBLE y 1.379 0.0113 1.379 0.0113 +X4E C41 C42 SINGLE n 1.483 0.0121 1.483 0.0121 +X4E C41 C47 DOUBLE y 1.389 0.0100 1.389 0.0100 +X4E C41 N03 SINGLE y 1.345 0.0100 1.345 0.0100 +X4E C42 C46 SINGLE y 1.384 0.0155 1.384 0.0155 +X4E C42 N04 DOUBLE y 1.344 0.0153 1.344 0.0153 +X4E C43 C44 DOUBLE y 1.376 0.0147 1.376 0.0147 +X4E C43 N04 SINGLE y 1.341 0.0174 1.341 0.0174 +X4E C44 C45 SINGLE y 1.373 0.0140 1.373 0.0140 +X4E C45 C46 DOUBLE y 1.379 0.0146 1.379 0.0146 +X4E C47 C48 SINGLE y 1.382 0.0100 1.382 0.0100 +X4E C48 C49 DOUBLE y 1.379 0.0157 1.379 0.0157 +X4E C49 C50 SINGLE y 1.377 0.0187 1.377 0.0187 +X4E C49 C51 SINGLE n 1.510 0.0100 1.510 0.0100 +X4E C50 N03 DOUBLE y 1.335 0.0100 1.335 0.0100 +X4E C51 N05 SINGLE n 1.457 0.0115 1.457 0.0115 +X4E C52 C53 SINGLE n 1.513 0.0100 1.513 0.0100 +X4E C52 N05 SINGLE n 1.330 0.0100 1.330 0.0100 +X4E C52 O60 DOUBLE n 1.234 0.0183 1.234 0.0183 +X4E C53 C54 SINGLE n 1.525 0.0186 1.525 0.0186 +X4E C54 C55 SINGLE n 1.516 0.0200 1.516 0.0200 +X4E C55 C56 SINGLE y 1.390 0.0107 1.390 0.0107 +X4E C55 C59 DOUBLE y 1.385 0.0130 1.385 0.0130 +X4E C56 N57 DOUBLE y 1.342 0.0145 1.342 0.0145 +X4E C58 C59 SINGLE y 1.378 0.0184 1.378 0.0184 +X4E C06 H1 SINGLE n 1.085 0.0150 0.942 0.0182 +X4E C08 H2 SINGLE n 1.085 0.0150 0.939 0.0150 +X4E C09 H3 SINGLE n 1.085 0.0150 0.943 0.0174 +X4E C12 H4 SINGLE n 1.085 0.0150 0.944 0.0200 +X4E C13 H5 SINGLE n 1.085 0.0150 0.944 0.0200 +X4E C14 H6 SINGLE n 1.085 0.0150 0.944 0.0200 +X4E C15 H7 SINGLE n 1.085 0.0150 0.941 0.0175 +X4E C20 H8 SINGLE n 1.085 0.0150 0.941 0.0178 +X4E C21 H9 SINGLE n 1.085 0.0150 0.942 0.0200 +X4E C22 H10 SINGLE n 1.085 0.0150 0.942 0.0173 +X4E C23 H11 SINGLE n 1.085 0.0150 0.943 0.0168 +X4E C29 H12 SINGLE n 1.085 0.0150 0.939 0.0150 +X4E C30 H13 SINGLE n 1.085 0.0150 0.943 0.0174 +X4E C33 H14 SINGLE n 1.085 0.0150 0.944 0.0200 +X4E C34 H15 SINGLE n 1.085 0.0150 0.944 0.0200 +X4E C35 H16 SINGLE n 1.085 0.0150 0.944 0.0200 +X4E C36 H17 SINGLE n 1.085 0.0150 0.941 0.0175 +X4E C37 H18 SINGLE n 1.085 0.0150 0.941 0.0178 +X4E C38 H19 SINGLE n 1.085 0.0150 0.942 0.0200 +X4E C39 H20 SINGLE n 1.085 0.0150 0.942 0.0173 +X4E C40 H21 SINGLE n 1.085 0.0150 0.943 0.0168 +X4E C43 H22 SINGLE n 1.085 0.0150 0.944 0.0200 +X4E C44 H23 SINGLE n 1.085 0.0150 0.943 0.0187 +X4E C45 H24 SINGLE n 1.085 0.0150 0.943 0.0195 +X4E C46 H25 SINGLE n 1.085 0.0150 0.944 0.0200 +X4E C47 H26 SINGLE n 1.085 0.0150 0.944 0.0130 +X4E C48 H27 SINGLE n 1.085 0.0150 0.944 0.0143 +X4E C50 H28 SINGLE n 1.085 0.0150 0.947 0.0200 +X4E C51 H29 SINGLE n 1.092 0.0100 0.981 0.0141 +X4E C51 H30 SINGLE n 1.092 0.0100 0.981 0.0141 +X4E C53 H31 SINGLE n 1.092 0.0100 0.971 0.0178 +X4E C53 H32 SINGLE n 1.092 0.0100 0.971 0.0178 +X4E C54 H33 SINGLE n 1.092 0.0100 0.982 0.0162 +X4E C54 H34 SINGLE n 1.092 0.0100 0.982 0.0162 +X4E C56 H35 SINGLE n 1.085 0.0150 0.947 0.0200 +X4E C58 H36 SINGLE n 1.085 0.0150 0.943 0.0128 +X4E C59 H37 SINGLE n 1.085 0.0150 0.944 0.0143 +X4E N05 H38 SINGLE n 1.013 0.0120 0.885 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +X4E IR61 C17 C16 125.1940 5.0 +X4E IR61 C17 C18 125.1940 5.0 +X4E IR61 C24 C25 125.1940 5.0 +X4E IR61 C24 C27 125.1940 5.0 +X4E IR61 N01 C07 120.9285 5.0 +X4E IR61 N01 C11 120.9285 5.0 +X4E IR61 N02 C28 120.9285 5.0 +X4E IR61 N02 C32 120.9285 5.0 +X4E IR61 N03 C41 121.0015 5.0 +X4E IR61 N03 C50 121.0015 5.0 +X4E IR61 N04 C42 121.2895 5.0 +X4E IR61 N04 C43 121.2895 5.0 +X4E C58 C06 N57 123.172 2.84 +X4E C58 C06 H1 118.628 1.50 +X4E N57 C06 H1 118.200 1.50 +X4E C08 C07 C16 121.107 1.67 +X4E C08 C07 N01 122.223 1.50 +X4E C16 C07 N01 116.670 1.50 +X4E C07 C08 C09 119.159 1.50 +X4E C07 C08 H2 120.257 1.50 +X4E C09 C08 H2 120.583 1.50 +X4E C08 C09 C10 119.502 1.50 +X4E C08 C09 H3 120.399 1.50 +X4E C10 C09 H3 120.098 1.50 +X4E C09 C10 C11 118.667 1.50 +X4E C09 C10 C15 122.282 1.50 +X4E C11 C10 C15 119.051 1.50 +X4E C10 C11 C12 119.291 1.50 +X4E C10 C11 N01 122.306 1.50 +X4E C12 C11 N01 118.403 1.50 +X4E C11 C12 C13 120.245 1.50 +X4E C11 C12 H4 119.624 1.50 +X4E C13 C12 H4 120.128 1.50 +X4E C12 C13 C14 120.745 1.50 +X4E C12 C13 H5 119.546 1.50 +X4E C14 C13 H5 119.708 1.50 +X4E C13 C14 C15 120.348 1.50 +X4E C13 C14 H6 119.812 1.50 +X4E C15 C14 H6 119.842 1.50 +X4E C10 C15 C14 120.320 1.50 +X4E C10 C15 H7 119.930 1.50 +X4E C14 C15 H7 119.750 1.50 +X4E C07 C16 C17 128.165 3.00 +X4E C07 C16 S62 122.222 1.50 +X4E C17 C16 S62 109.612 3.00 +X4E C16 C17 C18 109.612 3.00 +X4E C17 C18 C19 109.612 3.00 +X4E C17 C18 C23 129.959 3.00 +X4E C19 C18 C23 120.428 2.23 +X4E C18 C19 C20 120.428 2.23 +X4E C18 C19 S62 110.696 3.00 +X4E C20 C19 S62 128.876 1.50 +X4E C19 C20 C21 118.268 1.50 +X4E C19 C20 H8 120.792 1.50 +X4E C21 C20 H8 120.940 1.50 +X4E C20 C21 C22 120.999 1.50 +X4E C20 C21 H9 119.571 1.50 +X4E C22 C21 H9 119.429 1.50 +X4E C21 C22 C23 121.162 1.50 +X4E C21 C22 H10 119.381 1.50 +X4E C23 C22 H10 119.457 1.50 +X4E C18 C23 C22 118.715 1.50 +X4E C18 C23 H11 120.835 1.50 +X4E C22 C23 H11 120.450 1.50 +X4E C25 C24 C27 109.612 3.00 +X4E C24 C25 C26 109.612 3.00 +X4E C24 C25 C40 129.959 3.00 +X4E C26 C25 C40 120.428 2.23 +X4E C25 C26 C37 120.428 2.23 +X4E C25 C26 S63 110.696 3.00 +X4E C37 C26 S63 128.876 1.50 +X4E C24 C27 C28 128.165 3.00 +X4E C24 C27 S63 109.612 3.00 +X4E C28 C27 S63 122.222 1.50 +X4E C27 C28 C29 121.107 1.67 +X4E C27 C28 N02 116.670 1.50 +X4E C29 C28 N02 122.223 1.50 +X4E C28 C29 C30 119.159 1.50 +X4E C28 C29 H12 120.257 1.50 +X4E C30 C29 H12 120.583 1.50 +X4E C29 C30 C31 119.502 1.50 +X4E C29 C30 H13 120.399 1.50 +X4E C31 C30 H13 120.098 1.50 +X4E C30 C31 C32 118.667 1.50 +X4E C30 C31 C36 122.282 1.50 +X4E C32 C31 C36 119.051 1.50 +X4E C31 C32 C33 119.291 1.50 +X4E C31 C32 N02 122.306 1.50 +X4E C33 C32 N02 118.403 1.50 +X4E C32 C33 C34 120.245 1.50 +X4E C32 C33 H14 119.624 1.50 +X4E C34 C33 H14 120.128 1.50 +X4E C33 C34 C35 120.745 1.50 +X4E C33 C34 H15 119.546 1.50 +X4E C35 C34 H15 119.708 1.50 +X4E C34 C35 C36 120.348 1.50 +X4E C34 C35 H16 119.812 1.50 +X4E C36 C35 H16 119.842 1.50 +X4E C31 C36 C35 120.320 1.50 +X4E C31 C36 H17 119.930 1.50 +X4E C35 C36 H17 119.750 1.50 +X4E C26 C37 C38 118.268 1.50 +X4E C26 C37 H18 120.792 1.50 +X4E C38 C37 H18 120.940 1.50 +X4E C37 C38 C39 120.999 1.50 +X4E C37 C38 H19 119.571 1.50 +X4E C39 C38 H19 119.429 1.50 +X4E C38 C39 C40 121.162 1.50 +X4E C38 C39 H20 119.381 1.50 +X4E C40 C39 H20 119.457 1.50 +X4E C25 C40 C39 118.715 1.50 +X4E C25 C40 H21 120.835 1.50 +X4E C39 C40 H21 120.450 1.50 +X4E C42 C41 C47 121.379 1.50 +X4E C42 C41 N03 116.626 1.50 +X4E C47 C41 N03 121.995 1.50 +X4E C41 C42 C46 121.334 1.50 +X4E C41 C42 N04 116.581 1.50 +X4E C46 C42 N04 122.085 1.50 +X4E C44 C43 N04 123.665 1.50 +X4E C44 C43 H22 118.470 1.50 +X4E N04 C43 H22 117.868 1.86 +X4E C43 C44 C45 118.494 1.50 +X4E C43 C44 H23 120.683 1.50 +X4E C45 C44 H23 120.818 1.50 +X4E C44 C45 C46 119.277 1.50 +X4E C44 C45 H24 120.455 1.50 +X4E C46 C45 H24 120.268 1.50 +X4E C42 C46 C45 119.060 1.50 +X4E C42 C46 H25 120.367 1.50 +X4E C45 C46 H25 120.573 1.50 +X4E C41 C47 C48 119.243 1.50 +X4E C41 C47 H26 120.366 1.50 +X4E C48 C47 H26 120.391 1.50 +X4E C47 C48 C49 120.688 1.50 +X4E C47 C48 H27 119.496 1.50 +X4E C49 C48 H27 119.815 1.50 +X4E C48 C49 C50 117.015 1.50 +X4E C48 C49 C51 122.157 1.50 +X4E C50 C49 C51 120.828 1.50 +X4E C49 C50 N03 123.061 1.50 +X4E C49 C50 H28 118.500 1.50 +X4E N03 C50 H28 118.439 1.50 +X4E C49 C51 N05 113.441 1.50 +X4E C49 C51 H29 108.985 1.50 +X4E C49 C51 H30 108.985 1.50 +X4E N05 C51 H29 108.941 1.50 +X4E N05 C51 H30 108.941 1.50 +X4E H29 C51 H30 107.905 1.50 +X4E C53 C52 N05 115.998 2.17 +X4E C53 C52 O60 121.618 1.50 +X4E N05 C52 O60 122.384 1.50 +X4E C52 C53 C54 112.904 3.00 +X4E C52 C53 H31 108.683 1.50 +X4E C52 C53 H32 108.683 1.50 +X4E C54 C53 H31 109.012 1.50 +X4E C54 C53 H32 109.012 1.50 +X4E H31 C53 H32 108.265 1.50 +X4E C53 C54 C55 112.967 3.00 +X4E C53 C54 H33 108.651 1.50 +X4E C53 C54 H34 108.651 1.50 +X4E C55 C54 H33 108.794 1.50 +X4E C55 C54 H34 108.794 1.50 +X4E H33 C54 H34 107.667 2.49 +X4E C54 C55 C56 121.661 2.40 +X4E C54 C55 C59 121.814 3.00 +X4E C56 C55 C59 116.525 1.50 +X4E C55 C56 N57 124.294 1.50 +X4E C55 C56 H35 118.144 3.00 +X4E N57 C56 H35 117.561 1.50 +X4E C06 C58 C59 118.766 1.50 +X4E C06 C58 H36 120.602 1.50 +X4E C59 C58 H36 120.633 1.50 +X4E C55 C59 C58 119.972 1.50 +X4E C55 C59 H37 119.723 1.88 +X4E C58 C59 H37 120.305 1.50 +X4E C07 N01 C11 118.143 1.50 +X4E C28 N02 C32 118.143 1.50 +X4E C41 N03 C50 117.997 1.50 +X4E C42 N04 C43 117.421 1.50 +X4E C51 N05 C52 122.965 2.13 +X4E C51 N05 H38 118.591 3.00 +X4E C52 N05 H38 118.443 2.87 +X4E C06 N57 C56 117.271 1.50 +X4E C16 S62 C19 100.467 2.65 +X4E C26 S63 C27 100.467 2.65 +X4E C17 IR61 C24 180.0 7.9 +X4E C17 IR61 N01 90.13 5.32 +X4E C17 IR61 N02 90.13 5.32 +X4E C17 IR61 N03 90.13 5.32 +X4E C17 IR61 N04 90.13 5.32 +X4E C24 IR61 N01 90.13 5.32 +X4E C24 IR61 N02 90.13 5.32 +X4E C24 IR61 N03 90.13 5.32 +X4E C24 IR61 N04 90.13 5.32 +X4E N01 IR61 N02 90.06 6.08 +X4E N01 IR61 N03 180.0 6.97 +X4E N01 IR61 N04 90.06 6.08 +X4E N02 IR61 N03 90.06 6.08 +X4E N02 IR61 N04 180.0 6.97 +X4E N03 IR61 N04 90.06 6.08 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +X4E const_0 N57 C06 C58 C59 0.000 0.0 1 +X4E const_1 C58 C06 N57 C56 0.000 0.0 1 +X4E const_2 C07 C16 C17 C18 180.000 0.0 1 +X4E const_3 C07 C16 S62 C19 180.000 0.0 1 +X4E const_4 C16 C17 C18 C19 0.000 0.0 1 +X4E const_5 C17 C18 C19 C20 180.000 0.0 1 +X4E const_6 C17 C18 C23 C22 180.000 0.0 1 +X4E const_7 C18 C19 C20 C21 0.000 0.0 1 +X4E const_8 C18 C19 S62 C16 0.000 0.0 1 +X4E const_9 C19 C20 C21 C22 0.000 0.0 1 +X4E const_10 C20 C21 C22 C23 0.000 0.0 1 +X4E const_11 C21 C22 C23 C18 0.000 0.0 1 +X4E const_12 C27 C24 C25 C26 0.000 0.0 1 +X4E const_13 C25 C24 C27 C28 180.000 0.0 1 +X4E const_14 C24 C25 C26 C37 180.000 0.0 1 +X4E const_15 C24 C25 C40 C39 180.000 0.0 1 +X4E sp2_sp2_1 C08 C07 C16 C17 180.000 5.0 2 +X4E const_16 C16 C07 C08 C09 180.000 0.0 1 +X4E const_17 C08 C07 N01 C11 0.000 0.0 1 +X4E const_18 C25 C26 C37 C38 0.000 0.0 1 +X4E const_19 C25 C26 S63 C27 0.000 0.0 1 +X4E sp2_sp2_2 C24 C27 C28 C29 180.000 5.0 2 +X4E const_20 C24 C27 S63 C26 0.000 0.0 1 +X4E const_21 C27 C28 C29 C30 180.000 0.0 1 +X4E const_22 C27 C28 N02 C32 180.000 0.0 1 +X4E const_23 C28 C29 C30 C31 0.000 0.0 1 +X4E const_24 C29 C30 C31 C32 0.000 0.0 1 +X4E const_25 C30 C31 C32 C33 180.000 0.0 1 +X4E const_26 C30 C31 C36 C35 180.000 0.0 1 +X4E const_27 C31 C32 C33 C34 0.000 0.0 1 +X4E const_28 C31 C32 N02 C28 0.000 0.0 1 +X4E const_29 C32 C33 C34 C35 0.000 0.0 1 +X4E const_30 C33 C34 C35 C36 0.000 0.0 1 +X4E const_31 C34 C35 C36 C31 0.000 0.0 1 +X4E const_32 C07 C08 C09 C10 0.000 0.0 1 +X4E const_33 C26 C37 C38 C39 0.000 0.0 1 +X4E const_34 C37 C38 C39 C40 0.000 0.0 1 +X4E const_35 C38 C39 C40 C25 0.000 0.0 1 +X4E sp2_sp2_3 C47 C41 C42 C46 180.000 5.0 2 +X4E const_36 C42 C41 C47 C48 180.000 0.0 1 +X4E const_37 C42 C41 N03 C50 180.000 0.0 1 +X4E const_38 C41 C42 C46 C45 180.000 0.0 1 +X4E const_39 C41 C42 N04 C43 180.000 0.0 1 +X4E const_40 N04 C43 C44 C45 0.000 0.0 1 +X4E const_41 C44 C43 N04 C42 0.000 0.0 1 +X4E const_42 C43 C44 C45 C46 0.000 0.0 1 +X4E const_43 C44 C45 C46 C42 0.000 0.0 1 +X4E const_44 C08 C09 C10 C11 0.000 0.0 1 +X4E const_45 C41 C47 C48 C49 0.000 0.0 1 +X4E const_46 C47 C48 C49 C51 180.000 0.0 1 +X4E const_47 C51 C49 C50 N03 180.000 0.0 1 +X4E sp2_sp3_1 C48 C49 C51 N05 -90.000 20.0 6 +X4E const_48 C49 C50 N03 C41 0.000 0.0 1 +X4E sp2_sp3_2 C52 N05 C51 C49 120.000 20.0 6 +X4E sp2_sp3_3 N05 C52 C53 C54 120.000 20.0 6 +X4E sp2_sp2_4 C53 C52 N05 C51 180.000 5.0 2 +X4E sp3_sp3_1 C52 C53 C54 C55 180.000 10.0 3 +X4E sp2_sp3_4 C56 C55 C54 C53 -90.000 20.0 6 +X4E const_49 C54 C55 C56 N57 180.000 0.0 1 +X4E const_50 C54 C55 C59 C58 180.000 0.0 1 +X4E const_51 C09 C10 C11 C12 180.000 0.0 1 +X4E const_52 C09 C10 C15 C14 180.000 0.0 1 +X4E const_53 C55 C56 N57 C06 0.000 0.0 1 +X4E const_54 C06 C58 C59 C55 0.000 0.0 1 +X4E const_55 C10 C11 N01 C07 0.000 0.0 1 +X4E const_56 C10 C11 C12 C13 0.000 0.0 1 +X4E const_57 C11 C12 C13 C14 0.000 0.0 1 +X4E const_58 C12 C13 C14 C15 0.000 0.0 1 +X4E const_59 C13 C14 C15 C10 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +X4E plan-14 IR61 0.060 +X4E plan-14 C17 0.060 +X4E plan-14 C16 0.060 +X4E plan-14 C18 0.060 +X4E plan-15 IR61 0.060 +X4E plan-15 C24 0.060 +X4E plan-15 C25 0.060 +X4E plan-15 C27 0.060 +X4E plan-16 IR61 0.060 +X4E plan-16 N01 0.060 +X4E plan-16 C07 0.060 +X4E plan-16 C11 0.060 +X4E plan-17 IR61 0.060 +X4E plan-17 N02 0.060 +X4E plan-17 C28 0.060 +X4E plan-17 C32 0.060 +X4E plan-18 IR61 0.060 +X4E plan-18 N03 0.060 +X4E plan-18 C41 0.060 +X4E plan-18 C50 0.060 +X4E plan-19 IR61 0.060 +X4E plan-19 N04 0.060 +X4E plan-19 C42 0.060 +X4E plan-19 C43 0.060 +X4E plan-1 C06 0.020 +X4E plan-1 C54 0.020 +X4E plan-1 C55 0.020 +X4E plan-1 C56 0.020 +X4E plan-1 C58 0.020 +X4E plan-1 C59 0.020 +X4E plan-1 H1 0.020 +X4E plan-1 H35 0.020 +X4E plan-1 H36 0.020 +X4E plan-1 H37 0.020 +X4E plan-1 N57 0.020 +X4E plan-2 C07 0.020 +X4E plan-2 C16 0.020 +X4E plan-2 C17 0.020 +X4E plan-2 C18 0.020 +X4E plan-2 C19 0.020 +X4E plan-2 C20 0.020 +X4E plan-2 C23 0.020 +X4E plan-2 S62 0.020 +X4E plan-3 C17 0.020 +X4E plan-3 C18 0.020 +X4E plan-3 C19 0.020 +X4E plan-3 C20 0.020 +X4E plan-3 C21 0.020 +X4E plan-3 C22 0.020 +X4E plan-3 C23 0.020 +X4E plan-3 H10 0.020 +X4E plan-3 H11 0.020 +X4E plan-3 H8 0.020 +X4E plan-3 H9 0.020 +X4E plan-3 S62 0.020 +X4E plan-4 C24 0.020 +X4E plan-4 C25 0.020 +X4E plan-4 C26 0.020 +X4E plan-4 C27 0.020 +X4E plan-4 C28 0.020 +X4E plan-4 C37 0.020 +X4E plan-4 C40 0.020 +X4E plan-4 S63 0.020 +X4E plan-5 C24 0.020 +X4E plan-5 C25 0.020 +X4E plan-5 C26 0.020 +X4E plan-5 C37 0.020 +X4E plan-5 C38 0.020 +X4E plan-5 C39 0.020 +X4E plan-5 C40 0.020 +X4E plan-5 H18 0.020 +X4E plan-5 H19 0.020 +X4E plan-5 H20 0.020 +X4E plan-5 H21 0.020 +X4E plan-5 S63 0.020 +X4E plan-6 C07 0.020 +X4E plan-6 C08 0.020 +X4E plan-6 C09 0.020 +X4E plan-6 C10 0.020 +X4E plan-6 C11 0.020 +X4E plan-6 C12 0.020 +X4E plan-6 C15 0.020 +X4E plan-6 C16 0.020 +X4E plan-6 H2 0.020 +X4E plan-6 H3 0.020 +X4E plan-6 N01 0.020 +X4E plan-7 C27 0.020 +X4E plan-7 C28 0.020 +X4E plan-7 C29 0.020 +X4E plan-7 C30 0.020 +X4E plan-7 C31 0.020 +X4E plan-7 C32 0.020 +X4E plan-7 C33 0.020 +X4E plan-7 C36 0.020 +X4E plan-7 H12 0.020 +X4E plan-7 H13 0.020 +X4E plan-7 N02 0.020 +X4E plan-8 C30 0.020 +X4E plan-8 C31 0.020 +X4E plan-8 C32 0.020 +X4E plan-8 C33 0.020 +X4E plan-8 C34 0.020 +X4E plan-8 C35 0.020 +X4E plan-8 C36 0.020 +X4E plan-8 H14 0.020 +X4E plan-8 H15 0.020 +X4E plan-8 H16 0.020 +X4E plan-8 H17 0.020 +X4E plan-8 N02 0.020 +X4E plan-9 C41 0.020 +X4E plan-9 C42 0.020 +X4E plan-9 C47 0.020 +X4E plan-9 C48 0.020 +X4E plan-9 C49 0.020 +X4E plan-9 C50 0.020 +X4E plan-9 C51 0.020 +X4E plan-9 H26 0.020 +X4E plan-9 H27 0.020 +X4E plan-9 H28 0.020 +X4E plan-9 N03 0.020 +X4E plan-10 C41 0.020 +X4E plan-10 C42 0.020 +X4E plan-10 C43 0.020 +X4E plan-10 C44 0.020 +X4E plan-10 C45 0.020 +X4E plan-10 C46 0.020 +X4E plan-10 H22 0.020 +X4E plan-10 H23 0.020 +X4E plan-10 H24 0.020 +X4E plan-10 H25 0.020 +X4E plan-10 N04 0.020 +X4E plan-11 C09 0.020 +X4E plan-11 C10 0.020 +X4E plan-11 C11 0.020 +X4E plan-11 C12 0.020 +X4E plan-11 C13 0.020 +X4E plan-11 C14 0.020 +X4E plan-11 C15 0.020 +X4E plan-11 H4 0.020 +X4E plan-11 H5 0.020 +X4E plan-11 H6 0.020 +X4E plan-11 H7 0.020 +X4E plan-11 N01 0.020 +X4E plan-12 C52 0.020 +X4E plan-12 C53 0.020 +X4E plan-12 N05 0.020 +X4E plan-12 O60 0.020 +X4E plan-13 C51 0.020 +X4E plan-13 C52 0.020 +X4E plan-13 H38 0.020 +X4E plan-13 N05 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +X4E ring-1 C06 YES +X4E ring-1 C55 YES +X4E ring-1 C56 YES +X4E ring-1 C58 YES +X4E ring-1 C59 YES +X4E ring-1 N57 YES +X4E ring-2 C16 YES +X4E ring-2 C17 YES +X4E ring-2 C18 YES +X4E ring-2 C19 YES +X4E ring-2 S62 YES +X4E ring-3 C18 YES +X4E ring-3 C19 YES +X4E ring-3 C20 YES +X4E ring-3 C21 YES +X4E ring-3 C22 YES +X4E ring-3 C23 YES +X4E ring-4 C24 YES +X4E ring-4 C25 YES +X4E ring-4 C26 YES +X4E ring-4 C27 YES +X4E ring-4 S63 YES +X4E ring-5 C25 YES +X4E ring-5 C26 YES +X4E ring-5 C37 YES +X4E ring-5 C38 YES +X4E ring-5 C39 YES +X4E ring-5 C40 YES +X4E ring-6 C07 YES +X4E ring-6 C08 YES +X4E ring-6 C09 YES +X4E ring-6 C10 YES +X4E ring-6 C11 YES +X4E ring-6 N01 YES +X4E ring-7 C28 YES +X4E ring-7 C29 YES +X4E ring-7 C30 YES +X4E ring-7 C31 YES +X4E ring-7 C32 YES +X4E ring-7 N02 YES +X4E ring-8 C31 YES +X4E ring-8 C32 YES +X4E ring-8 C33 YES +X4E ring-8 C34 YES +X4E ring-8 C35 YES +X4E ring-8 C36 YES +X4E ring-9 C41 YES +X4E ring-9 C47 YES +X4E ring-9 C48 YES +X4E ring-9 C49 YES +X4E ring-9 C50 YES +X4E ring-9 N03 YES +X4E ring-10 C42 YES +X4E ring-10 C43 YES +X4E ring-10 C44 YES +X4E ring-10 C45 YES +X4E ring-10 C46 YES +X4E ring-10 N04 YES +X4E ring-11 C10 YES +X4E ring-11 C11 YES +X4E ring-11 C12 YES +X4E ring-11 C13 YES +X4E ring-11 C14 YES +X4E ring-11 C15 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +X4E acedrg 311 'dictionary generator' +X4E 'acedrg_database' 12 'data source' +X4E rdkit 2019.09.1 'Chemoinformatics tool' +X4E servalcat 0.4.93 'optimization tool' +X4E metalCoord 0.1.63 'metal coordination analysis' diff --git a/x/X5Z.cif b/x/X5Z.cif new file mode 100644 index 000000000..b5ce1c3c1 --- /dev/null +++ b/x/X5Z.cif @@ -0,0 +1,410 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +X5Z X5Z "AZIDOBIS (DIMETHYLGLYOXIMATO) PYRIDINECOBALT" NON-POLYMER 50 27 . + +data_comp_X5Z +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +X5Z CO01 CO01 CO CO 5.00 0.380 0.210 -0.353 +X5Z C22 C22 C C 0 -0.258 1.630 -2.591 +X5Z C21 C21 C C 0 1.765 1.703 1.562 +X5Z C20 C20 C C 0 2.742 1.452 0.479 +X5Z C23 C23 C C 0 -1.241 2.058 -1.567 +X5Z C24 C24 C CH3 0 4.185 1.891 0.574 +X5Z C25 C25 C CH3 0 2.098 2.560 2.762 +X5Z C26 C26 C CH3 0 -0.046 2.331 -3.911 +X5Z C27 C27 C CH3 0 -2.194 3.218 -1.731 +X5Z N09 N09 N N -1 2.208 0.799 -0.502 +X5Z N10 N10 N N -1 0.627 1.134 1.327 +X5Z N11 N11 N N -1 0.279 0.508 -2.248 +X5Z N12 N12 N N -1 -1.244 1.240 -0.567 +X5Z N13 N13 N NSP -1 1.271 -1.385 -0.907 +X5Z N14 N14 N NSP 1 1.767 -2.340 -1.252 +X5Z N15 N15 N NSP -1 2.248 -3.304 -1.596 +X5Z O03 O03 O OH1 0 3.074 0.599 -1.603 +X5Z O04 O04 O OH1 0 -0.311 1.291 2.375 +X5Z O05 O05 O OH1 0 0.776 -0.255 -3.333 +X5Z O06 O06 O OH1 0 -2.408 1.356 0.233 +X5Z N1 N1 N NRD6 0 -0.586 -1.269 0.414 +X5Z C2 C2 C CR16 0 -0.242 -1.858 1.563 +X5Z C3 C3 C CR16 0 -0.906 -2.939 2.107 +X5Z C4 C4 C CR6 0 -2.000 -3.488 1.444 +X5Z C5 C5 C CR16 0 -2.353 -2.883 0.245 +X5Z C6 C6 C CR16 0 -1.628 -1.806 -0.226 +X5Z C7 C7 C C1 0 -2.767 -4.647 1.954 +X5Z C8 C8 C C2 0 -2.629 -5.369 3.031 +X5Z H1 H1 H H 0 4.703 1.571 -0.177 +X5Z H2 H2 H H 0 4.583 1.538 1.385 +X5Z H3 H3 H H 0 4.232 2.859 0.589 +X5Z H4 H4 H H 0 1.325 2.697 3.325 +X5Z H5 H5 H H 0 2.413 3.428 2.468 +X5Z H6 H6 H H 0 2.789 2.130 3.288 +X5Z H7 H7 H H 0 -0.125 3.290 -3.810 +X5Z H8 H8 H H 0 -0.697 2.016 -4.557 +X5Z H9 H9 H H 0 0.846 2.145 -4.243 +X5Z H10 H10 H H 0 -1.927 3.808 -2.447 +X5Z H11 H11 H H 0 -2.222 3.732 -0.910 +X5Z H12 H12 H H 0 -3.083 2.878 -1.919 +X5Z H14 H14 H H 0 2.619 0.159 -2.180 +X5Z H15 H15 H H 0 -1.003 0.841 2.168 +X5Z H16 H16 H H 0 1.001 -1.020 -2.995 +X5Z H17 H17 H H 0 -2.410 0.712 0.798 +X5Z H18 H18 H H 0 0.495 -1.507 2.036 +X5Z H19 H19 H H 0 -0.614 -3.305 2.929 +X5Z H20 H20 H H 0 -3.088 -3.212 -0.252 +X5Z H21 H21 H H 0 -1.895 -1.413 -1.041 +X5Z H22 H22 H H 0 -3.490 -4.919 1.407 +X5Z H23 H23 H H 0 -3.227 -6.087 3.200 +X5Z H24 H24 H H 0 -1.934 -5.184 3.652 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +X5Z C22 C(CH3)(CCN)(NO) +X5Z C21 C(CH3)(CCN)(NO) +X5Z C20 C(CH3)(CCN)(NO) +X5Z C23 C(CH3)(CCN)(NO) +X5Z C24 C(CCN)(H)3 +X5Z C25 C(CCN)(H)3 +X5Z C26 C(CCN)(H)3 +X5Z C27 C(CCN)(H)3 +X5Z N09 N(CCC)(OH) +X5Z N10 N(CCC)(OH) +X5Z N11 N(CCC)(OH) +X5Z N12 N(CCC)(OH) +X5Z N13 N(NN) +X5Z N14 N(N)2 +X5Z N15 N(NN) +X5Z O03 O(NC)(H) +X5Z O04 O(NC)(H) +X5Z O05 O(NC)(H) +X5Z O06 O(NC)(H) +X5Z N1 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +X5Z C2 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X5Z C3 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X5Z C4 C[6a](C[6a]C[6a]H)2(CCH){1|N<2>,2|H<1>} +X5Z C5 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X5Z C6 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X5Z C7 C(C[6a]C[6a]2)(CHH)(H) +X5Z C8 C(CC[6a]H)(H)2 +X5Z H1 H(CCHH) +X5Z H2 H(CCHH) +X5Z H3 H(CCHH) +X5Z H4 H(CCHH) +X5Z H5 H(CCHH) +X5Z H6 H(CCHH) +X5Z H7 H(CCHH) +X5Z H8 H(CCHH) +X5Z H9 H(CCHH) +X5Z H10 H(CCHH) +X5Z H11 H(CCHH) +X5Z H12 H(CCHH) +X5Z H14 H(ON) +X5Z H15 H(ON) +X5Z H16 H(ON) +X5Z H17 H(ON) +X5Z H18 H(C[6a]C[6a]N[6a]) +X5Z H19 H(C[6a]C[6a]2) +X5Z H20 H(C[6a]C[6a]2) +X5Z H21 H(C[6a]C[6a]N[6a]) +X5Z H22 H(CC[6a]C) +X5Z H23 H(CCH) +X5Z H24 H(CCH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +X5Z N11 CO01 SINGLE n 1.9 0.02 1.9 0.02 +X5Z N12 CO01 SINGLE n 1.9 0.02 1.9 0.02 +X5Z CO01 N10 SINGLE n 1.9 0.02 1.9 0.02 +X5Z CO01 N09 SINGLE n 1.9 0.02 1.9 0.02 +X5Z CO01 N13 SINGLE n 1.9 0.02 1.9 0.02 +X5Z CO01 N1 SINGLE n 1.9 0.02 1.9 0.02 +X5Z C22 C26 SINGLE n 1.495 0.0127 1.495 0.0127 +X5Z C23 C27 SINGLE n 1.495 0.0127 1.495 0.0127 +X5Z C22 C23 DOUBLE n 1.476 0.0100 1.476 0.0100 +X5Z C22 N11 SINGLE n 1.287 0.0100 1.287 0.0100 +X5Z C23 N12 SINGLE n 1.287 0.0100 1.287 0.0100 +X5Z N11 O05 SINGLE n 1.408 0.0146 1.408 0.0146 +X5Z N12 O06 SINGLE n 1.408 0.0146 1.408 0.0146 +X5Z N10 O04 SINGLE n 1.408 0.0146 1.408 0.0146 +X5Z C21 N10 SINGLE n 1.287 0.0100 1.287 0.0100 +X5Z N09 O03 SINGLE n 1.408 0.0146 1.408 0.0146 +X5Z C20 N09 SINGLE n 1.287 0.0100 1.287 0.0100 +X5Z N13 N14 DOUBLE n 1.130 0.0197 1.130 0.0197 +X5Z C21 C20 DOUBLE n 1.476 0.0100 1.476 0.0100 +X5Z C21 C25 SINGLE n 1.495 0.0127 1.495 0.0127 +X5Z C20 C24 SINGLE n 1.495 0.0127 1.495 0.0127 +X5Z N14 N15 DOUBLE n 1.130 0.0197 1.130 0.0197 +X5Z N1 C2 DOUBLE y 1.332 0.0124 1.332 0.0124 +X5Z C2 C3 SINGLE y 1.381 0.0100 1.381 0.0100 +X5Z C3 C4 DOUBLE y 1.389 0.0121 1.389 0.0121 +X5Z C4 C5 SINGLE y 1.389 0.0121 1.389 0.0121 +X5Z C5 C6 DOUBLE y 1.381 0.0100 1.381 0.0100 +X5Z N1 C6 SINGLE y 1.332 0.0124 1.332 0.0124 +X5Z C4 C7 SINGLE n 1.475 0.0103 1.475 0.0103 +X5Z C7 C8 DOUBLE n 1.294 0.0200 1.294 0.0200 +X5Z C24 H1 SINGLE n 1.092 0.0100 0.969 0.0173 +X5Z C24 H2 SINGLE n 1.092 0.0100 0.969 0.0173 +X5Z C24 H3 SINGLE n 1.092 0.0100 0.969 0.0173 +X5Z C25 H4 SINGLE n 1.092 0.0100 0.969 0.0173 +X5Z C25 H5 SINGLE n 1.092 0.0100 0.969 0.0173 +X5Z C25 H6 SINGLE n 1.092 0.0100 0.969 0.0173 +X5Z C26 H7 SINGLE n 1.092 0.0100 0.969 0.0173 +X5Z C26 H8 SINGLE n 1.092 0.0100 0.969 0.0173 +X5Z C26 H9 SINGLE n 1.092 0.0100 0.969 0.0173 +X5Z C27 H10 SINGLE n 1.092 0.0100 0.969 0.0173 +X5Z C27 H11 SINGLE n 1.092 0.0100 0.969 0.0173 +X5Z C27 H12 SINGLE n 1.092 0.0100 0.969 0.0173 +X5Z O03 H14 SINGLE n 0.966 0.0059 0.866 0.0200 +X5Z O04 H15 SINGLE n 0.966 0.0059 0.866 0.0200 +X5Z O05 H16 SINGLE n 0.966 0.0059 0.866 0.0200 +X5Z O06 H17 SINGLE n 0.966 0.0059 0.866 0.0200 +X5Z C2 H18 SINGLE n 1.085 0.0150 0.944 0.0200 +X5Z C3 H19 SINGLE n 1.085 0.0150 0.946 0.0126 +X5Z C5 H20 SINGLE n 1.085 0.0150 0.946 0.0126 +X5Z C6 H21 SINGLE n 1.085 0.0150 0.944 0.0200 +X5Z C7 H22 SINGLE n 1.085 0.0150 0.945 0.0170 +X5Z C8 H23 SINGLE n 1.085 0.0150 0.950 0.0200 +X5Z C8 H24 SINGLE n 1.085 0.0150 0.950 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +X5Z CO01 N11 C22 123.8250 5.0 +X5Z CO01 N11 O05 123.8250 5.0 +X5Z CO01 N12 C23 123.8250 5.0 +X5Z CO01 N12 O06 123.8250 5.0 +X5Z CO01 N10 O04 123.8250 5.0 +X5Z CO01 N10 C21 123.8250 5.0 +X5Z CO01 N09 O03 123.8250 5.0 +X5Z CO01 N09 C20 123.8250 5.0 +X5Z CO01 N13 N14 180.00 5.0 +X5Z CO01 N1 C2 121.6270 5.0 +X5Z CO01 N1 C6 121.6270 5.0 +X5Z C26 C22 C23 120.776 1.50 +X5Z C26 C22 N11 124.520 1.50 +X5Z C23 C22 N11 114.704 1.50 +X5Z N10 C21 C20 114.704 1.50 +X5Z N10 C21 C25 124.520 1.50 +X5Z C20 C21 C25 120.776 1.50 +X5Z N09 C20 C21 114.704 1.50 +X5Z N09 C20 C24 124.520 1.50 +X5Z C21 C20 C24 120.776 1.50 +X5Z C27 C23 C22 120.776 1.50 +X5Z C27 C23 N12 124.520 1.50 +X5Z C22 C23 N12 114.704 1.50 +X5Z C20 C24 H1 109.655 2.12 +X5Z C20 C24 H2 109.655 2.12 +X5Z C20 C24 H3 109.655 2.12 +X5Z H1 C24 H2 109.349 2.59 +X5Z H1 C24 H3 109.349 2.59 +X5Z H2 C24 H3 109.349 2.59 +X5Z C21 C25 H4 109.655 2.12 +X5Z C21 C25 H5 109.655 2.12 +X5Z C21 C25 H6 109.655 2.12 +X5Z H4 C25 H5 109.349 2.59 +X5Z H4 C25 H6 109.349 2.59 +X5Z H5 C25 H6 109.349 2.59 +X5Z C22 C26 H7 109.655 2.12 +X5Z C22 C26 H8 109.655 2.12 +X5Z C22 C26 H9 109.655 2.12 +X5Z H7 C26 H8 109.349 2.59 +X5Z H7 C26 H9 109.349 2.59 +X5Z H8 C26 H9 109.349 2.59 +X5Z C23 C27 H10 109.655 2.12 +X5Z C23 C27 H11 109.655 2.12 +X5Z C23 C27 H12 109.655 2.12 +X5Z H10 C27 H11 109.349 2.59 +X5Z H10 C27 H12 109.349 2.59 +X5Z H11 C27 H12 109.349 2.59 +X5Z O03 N09 C20 112.350 1.50 +X5Z O04 N10 C21 112.350 1.50 +X5Z C22 N11 O05 112.350 1.50 +X5Z C23 N12 O06 112.350 1.50 +X5Z N13 N14 N15 180.000 3.00 +X5Z N09 O03 H14 104.624 3.00 +X5Z N10 O04 H15 104.624 3.00 +X5Z N11 O05 H16 104.624 3.00 +X5Z N12 O06 H17 104.624 3.00 +X5Z C2 N1 C6 116.746 2.24 +X5Z N1 C2 C3 123.603 1.50 +X5Z N1 C2 H18 118.030 1.50 +X5Z C3 C2 H18 118.367 1.50 +X5Z C2 C3 C4 119.680 1.50 +X5Z C2 C3 H19 120.162 1.50 +X5Z C4 C3 H19 120.157 1.50 +X5Z C3 C4 C5 116.688 1.50 +X5Z C3 C4 C7 121.656 2.09 +X5Z C5 C4 C7 121.656 2.09 +X5Z C4 C5 C6 119.680 1.50 +X5Z C4 C5 H20 120.157 1.50 +X5Z C6 C5 H20 120.162 1.50 +X5Z C5 C6 N1 123.603 1.50 +X5Z C5 C6 H21 118.367 1.50 +X5Z N1 C6 H21 118.030 1.50 +X5Z C4 C7 C8 127.385 3.00 +X5Z C4 C7 H22 116.190 2.17 +X5Z C8 C7 H22 116.415 2.58 +X5Z C7 C8 H23 120.105 2.13 +X5Z C7 C8 H24 120.105 2.13 +X5Z H23 C8 H24 119.790 3.00 +X5Z N11 CO01 N12 77.78 4.25 +X5Z N11 CO01 N10 133.84 10.27 +X5Z N11 CO01 N09 85.2 4.64 +X5Z N11 CO01 N13 85.2 4.64 +X5Z N11 CO01 N1 133.84 10.27 +X5Z N12 CO01 N10 85.2 4.64 +X5Z N12 CO01 N09 133.84 10.27 +X5Z N12 CO01 N13 133.84 10.27 +X5Z N12 CO01 N1 85.2 4.64 +X5Z N10 CO01 N09 77.78 4.25 +X5Z N10 CO01 N13 133.84 10.27 +X5Z N10 CO01 N1 85.2 4.64 +X5Z N09 CO01 N13 85.2 4.64 +X5Z N09 CO01 N1 133.84 10.27 +X5Z N13 CO01 N1 77.78 4.25 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +X5Z sp2_sp2_1 C26 C22 N11 O05 180.000 5.0 2 +X5Z sp2_sp2_2 C26 C22 C23 C27 180.000 5.0 2 +X5Z sp2_sp3_1 C23 C22 C26 H7 0.000 20.0 6 +X5Z sp2_sp2_3 C22 N11 O05 H16 180.000 5.0 2 +X5Z sp2_sp2_4 C23 N12 O06 H17 180.000 5.0 2 +X5Z const_0 C3 C2 N1 C6 0.000 0.0 1 +X5Z const_1 C5 C6 N1 C2 0.000 0.0 1 +X5Z sp2_sp2_5 N09 C20 C21 N10 0.000 5.0 2 +X5Z sp2_sp3_2 N10 C21 C25 H4 0.000 20.0 6 +X5Z sp2_sp2_6 C20 C21 N10 O04 180.000 5.0 2 +X5Z const_2 N1 C2 C3 C4 0.000 0.0 1 +X5Z const_3 C2 C3 C4 C7 180.000 0.0 1 +X5Z const_4 C7 C4 C5 C6 180.000 0.0 1 +X5Z sp2_sp2_7 C3 C4 C7 C8 180.000 5.0 2 +X5Z const_5 C4 C5 C6 N1 0.000 0.0 1 +X5Z sp2_sp2_8 C4 C7 C8 H23 180.000 5.0 2 +X5Z sp2_sp3_3 N09 C20 C24 H1 0.000 20.0 6 +X5Z sp2_sp2_9 C21 C20 N09 O03 180.000 5.0 2 +X5Z sp2_sp2_10 C27 C23 N12 O06 180.000 5.0 2 +X5Z sp2_sp3_4 C22 C23 C27 H10 0.000 20.0 6 +X5Z sp2_sp2_11 C20 N09 O03 H14 180.000 5.0 2 +X5Z sp2_sp2_12 C21 N10 O04 H15 180.000 5.0 2 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +X5Z plan-8 CO01 0.060 +X5Z plan-8 N11 0.060 +X5Z plan-8 C22 0.060 +X5Z plan-8 O05 0.060 +X5Z plan-9 CO01 0.060 +X5Z plan-9 N12 0.060 +X5Z plan-9 C23 0.060 +X5Z plan-9 O06 0.060 +X5Z plan-10 CO01 0.060 +X5Z plan-10 N10 0.060 +X5Z plan-10 O04 0.060 +X5Z plan-10 C21 0.060 +X5Z plan-11 CO01 0.060 +X5Z plan-11 N09 0.060 +X5Z plan-11 O03 0.060 +X5Z plan-11 C20 0.060 +X5Z plan-12 CO01 0.060 +X5Z plan-12 N1 0.060 +X5Z plan-12 C2 0.060 +X5Z plan-12 C6 0.060 +X5Z plan-1 C2 0.020 +X5Z plan-1 C3 0.020 +X5Z plan-1 C4 0.020 +X5Z plan-1 C5 0.020 +X5Z plan-1 C6 0.020 +X5Z plan-1 C7 0.020 +X5Z plan-1 H18 0.020 +X5Z plan-1 H19 0.020 +X5Z plan-1 H20 0.020 +X5Z plan-1 H21 0.020 +X5Z plan-1 N1 0.020 +X5Z plan-2 C22 0.020 +X5Z plan-2 C23 0.020 +X5Z plan-2 C26 0.020 +X5Z plan-2 N11 0.020 +X5Z plan-3 C20 0.020 +X5Z plan-3 C21 0.020 +X5Z plan-3 C25 0.020 +X5Z plan-3 N10 0.020 +X5Z plan-4 C20 0.020 +X5Z plan-4 C21 0.020 +X5Z plan-4 C24 0.020 +X5Z plan-4 N09 0.020 +X5Z plan-5 C22 0.020 +X5Z plan-5 C23 0.020 +X5Z plan-5 C27 0.020 +X5Z plan-5 N12 0.020 +X5Z plan-6 C4 0.020 +X5Z plan-6 C7 0.020 +X5Z plan-6 C8 0.020 +X5Z plan-6 H22 0.020 +X5Z plan-7 C7 0.020 +X5Z plan-7 C8 0.020 +X5Z plan-7 H23 0.020 +X5Z plan-7 H24 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +X5Z ring-1 N1 YES +X5Z ring-1 C2 YES +X5Z ring-1 C3 YES +X5Z ring-1 C4 YES +X5Z ring-1 C5 YES +X5Z ring-1 C6 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +X5Z acedrg 311 'dictionary generator' +X5Z 'acedrg_database' 12 'data source' +X5Z rdkit 2019.09.1 'Chemoinformatics tool' +X5Z servalcat 0.4.95 'optimization tool' +X5Z metalCoord 0.1.63 'metal coordination analysis' diff --git a/x/X8P.cif b/x/X8P.cif new file mode 100644 index 000000000..01c3aaefe --- /dev/null +++ b/x/X8P.cif @@ -0,0 +1,1008 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +X8P X8P . NON-POLYMER 132 70 . + +data_comp_X8P +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +X8P RU71 RU71 RU RU 0.00 -25.562 -13.771 -10.913 +X8P C10 C10 C CH2 0 -18.471 -18.677 -6.405 +X8P C12 C12 C CH1 0 -17.682 -16.731 -8.490 +X8P C13 C13 C CH2 0 -17.767 -15.625 -7.419 +X8P C14 C14 C CR6 0 -19.038 -15.116 -6.761 +X8P C15 C15 C CR16 0 -18.869 -14.164 -5.757 +X8P C16 C16 C CR16 0 -19.953 -13.625 -5.083 +X8P C17 C17 C CR16 0 -21.228 -14.022 -5.396 +X8P C18 C18 C CR16 0 -21.426 -14.960 -6.377 +X8P C19 C19 C CR16 0 -20.348 -15.501 -7.059 +X8P C20 C20 C C 0 -18.540 -16.420 -9.733 +X8P C23 C23 C CH2 0 -18.652 -15.126 -11.885 +X8P C24 C24 C CH2 0 -19.991 -14.403 -11.841 +X8P C25 C25 C CH2 0 -20.456 -13.802 -13.187 +X8P C26 C26 C CR6 0 -21.924 -13.513 -13.449 +X8P C27 C27 C CR16 0 -22.946 -13.601 -12.506 +X8P C01 C01 C CH3 0 -18.520 -21.683 -10.782 +X8P C02 C02 C CT 0 -19.832 -21.673 -9.994 +X8P C03 C03 C CH3 0 -20.543 -23.026 -10.042 +X8P C04 C04 C CH3 0 -20.747 -20.547 -10.458 +X8P C06 C06 C C 0 -18.795 -21.863 -7.677 +X8P C09 C09 C CH1 0 -19.382 -19.885 -6.177 +X8P C29 C29 C CR16 0 -24.569 -12.976 -13.984 +X8P C30 C30 C CR16 0 -23.641 -12.836 -14.987 +X8P C31 C31 C CR16 0 -22.312 -13.105 -14.716 +X8P C32 C32 C CH2 0 -19.893 -19.963 -4.723 +X8P C33 C33 C CR6 0 -21.024 -19.000 -4.370 +X8P C34 C34 C CR16 0 -22.344 -19.291 -4.702 +X8P C35 C35 C CR16 0 -23.369 -18.417 -4.374 +X8P C36 C36 C CR16 0 -23.095 -17.248 -3.706 +X8P C37 C37 C CR16 0 -21.800 -16.945 -3.361 +X8P C38 C38 C CR16 0 -20.770 -17.813 -3.687 +X8P C39 C39 C CR16 0 -26.889 -9.574 -12.112 +X8P C40 C40 C CR16 0 -27.642 -10.670 -12.470 +X8P C41 C41 C CR16 0 -25.770 -9.738 -11.322 +X8P C42 C42 C CR6 0 -25.422 -11.027 -10.900 +X8P C43 C43 C CR6 0 -27.236 -11.935 -12.036 +X8P C44 C44 C CR6 0 -24.234 -11.357 -10.047 +X8P C45 C45 C CR6 0 -27.957 -13.213 -12.334 +X8P C46 C46 C CR16 0 -29.116 -15.650 -12.789 +X8P C47 C47 C CR16 0 -29.205 -13.280 -12.956 +X8P C48 C48 C CR16 0 -27.891 -15.515 -12.183 +X8P C49 C49 C CR16 0 -29.782 -14.515 -13.176 +X8P C50 C50 C CR16 0 -22.103 -12.128 -8.508 +X8P C51 C51 C CR16 0 -23.326 -10.400 -9.585 +X8P C52 C52 C CR16 0 -22.259 -10.799 -8.809 +X8P C53 C53 C CR16 0 -23.029 -13.024 -8.988 +X8P C54 C54 C CR16 0 -25.957 -14.165 -6.212 +X8P C55 C55 C CR6 0 -25.659 -15.136 -8.386 +X8P C56 C56 C CR6 0 -27.108 -13.336 -8.126 +X8P C57 C57 C CR16 0 -26.837 -13.270 -6.765 +X8P C58 C58 C CR16 0 -25.354 -15.096 -7.023 +X8P C59 C59 C CR6 0 -25.019 -16.151 -9.298 +X8P C60 C60 C CH3 0 -28.076 -12.368 -8.741 +X8P C61 C61 C CR16 0 -23.974 -18.022 -11.006 +X8P C62 C62 C CR16 0 -24.518 -17.358 -8.802 +X8P C63 C63 C CR6 0 -24.509 -16.827 -11.467 +X8P C64 C64 C CR16 0 -23.979 -18.285 -9.662 +X8P C65 C65 C CH3 0 -24.517 -16.556 -12.943 +X8P N08 N08 N NH1 0 -18.686 -21.126 -6.537 +X8P N22 N22 N NH1 0 -18.112 -15.462 -10.568 +X8P N28 N28 N NRD6 1 -24.248 -13.371 -12.747 +X8P N66 N66 N NRD6 1 -26.162 -12.088 -11.247 +X8P N67 N67 N NRD6 1 -27.296 -14.332 -11.962 +X8P N68 N68 N NRD6 1 -24.072 -12.677 -9.761 +X8P N69 N69 N NRD6 1 -26.490 -14.217 -8.941 +X8P N70 N70 N NRD6 1 -25.012 -15.891 -10.627 +X8P O05 O05 O O 0 -19.597 -21.253 -8.585 +X8P O07 O07 O O 0 -18.206 -22.919 -7.832 +X8P O21 O21 O O 0 -19.552 -17.088 -9.966 +X8P S11 S11 S S2 0 -17.829 -18.516 -8.095 +X8P H1 H1 H H 0 -18.969 -17.869 -6.176 +X8P H2 H2 H H 0 -17.707 -18.732 -5.793 +X8P H3 H3 H H 0 -16.756 -16.726 -8.835 +X8P H4 H4 H H 0 -17.329 -14.831 -7.817 +X8P H5 H5 H H 0 -17.170 -15.913 -6.683 +X8P H6 H6 H H 0 -17.997 -13.881 -5.533 +X8P H7 H7 H H 0 -19.813 -12.981 -4.408 +X8P H8 H8 H H 0 -21.966 -13.655 -4.935 +X8P H9 H9 H H 0 -22.303 -15.234 -6.594 +X8P H10 H10 H H 0 -20.508 -16.146 -7.725 +X8P H11 H11 H H 0 -17.996 -14.569 -12.354 +X8P H61 H61 H H 0 -18.751 -15.953 -12.400 +X8P H12 H12 H H 0 -20.668 -15.046 -11.525 +X8P H62 H62 H H 0 -19.930 -13.680 -11.173 +X8P H13 H13 H H 0 -19.964 -12.966 -13.321 +X8P H14 H14 H H 0 -20.142 -14.391 -13.904 +X8P H15 H15 H H 0 -22.721 -13.897 -11.649 +X8P H16 H16 H H 0 -18.073 -20.824 -10.685 +X8P H17 H17 H H 0 -18.700 -21.847 -11.725 +X8P H18 H18 H H 0 -17.936 -22.383 -10.442 +X8P H19 H19 H H 0 -19.954 -23.720 -9.699 +X8P H20 H20 H H 0 -20.790 -23.240 -10.960 +X8P H21 H21 H H 0 -21.346 -22.994 -9.492 +X8P H22 H22 H H 0 -21.546 -20.522 -9.902 +X8P H23 H23 H H 0 -21.006 -20.688 -11.387 +X8P H24 H24 H H 0 -20.284 -19.694 -10.380 +X8P H25 H25 H H 0 -20.165 -19.783 -6.756 +X8P H26 H26 H H 0 -25.472 -12.792 -14.175 +X8P H27 H27 H H 0 -23.907 -12.560 -15.849 +X8P H28 H28 H H 0 -21.662 -13.014 -15.395 +X8P H29 H29 H H 0 -19.140 -19.808 -4.107 +X8P H30 H30 H H 0 -20.206 -20.880 -4.552 +X8P H31 H31 H H 0 -22.541 -20.091 -5.163 +X8P H32 H32 H H 0 -24.258 -18.627 -4.611 +X8P H33 H33 H H 0 -23.795 -16.655 -3.483 +X8P H34 H34 H H 0 -21.610 -16.142 -2.903 +X8P H35 H35 H H 0 -19.883 -17.596 -3.448 +X8P H36 H36 H H 0 -27.139 -8.711 -12.405 +X8P H37 H37 H H 0 -28.404 -10.565 -13.014 +X8P H38 H38 H H 0 -25.256 -8.990 -11.073 +X8P H39 H39 H H 0 -29.491 -16.503 -12.933 +X8P H40 H40 H H 0 -29.659 -12.496 -13.213 +X8P H41 H41 H H 0 -27.432 -16.296 -11.921 +X8P H42 H42 H H 0 -30.626 -14.576 -13.591 +X8P H43 H43 H H 0 -21.380 -12.420 -7.978 +X8P H44 H44 H H 0 -23.438 -9.489 -9.794 +X8P H45 H45 H H 0 -21.643 -10.162 -8.488 +X8P H46 H46 H H 0 -22.916 -13.939 -8.786 +X8P H47 H47 H H 0 -25.762 -14.139 -5.286 +X8P H48 H48 H H 0 -27.256 -12.629 -6.236 +X8P H49 H49 H H 0 -24.748 -15.710 -6.649 +X8P H50 H50 H H 0 -28.783 -12.164 -8.110 +X8P H51 H51 H H 0 -28.468 -12.759 -9.533 +X8P H52 H52 H H 0 -27.613 -11.549 -8.972 +X8P H53 H53 H H 0 -23.618 -18.636 -11.609 +X8P H54 H54 H H 0 -24.521 -17.535 -7.880 +X8P H55 H55 H H 0 -23.619 -19.095 -9.330 +X8P H56 H56 H H 0 -25.122 -15.831 -13.142 +X8P H57 H57 H H 0 -24.821 -17.345 -13.418 +X8P H58 H58 H H 0 -23.622 -16.340 -13.241 +X8P H59 H59 H H 0 -18.116 -21.419 -5.958 +X8P H60 H60 H H 0 -17.431 -14.963 -10.332 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +X8P C10 C(CCHN)(SC)(H)2 +X8P C12 C(CC[6a]HH)(CNO)(SC)(H) +X8P C13 C(C[6a]C[6a]2)(CCHS)(H)2 +X8P C14 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +X8P C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +X8P C16 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +X8P C17 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +X8P C18 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +X8P C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +X8P C20 C(CCHS)(NCH)(O) +X8P C23 C(CCHH)(NCH)(H)2 +X8P C24 C(CC[6a]HH)(CHHN)(H)2 +X8P C25 C(C[6a]C[6a]2)(CCHH)(H)2 +X8P C26 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCHH){1|C<3>,1|H<1>} +X8P C27 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +X8P C01 C(CCCO)(H)3 +X8P C02 C(CH3)3(OC) +X8P C03 C(CCCO)(H)3 +X8P C04 C(CCCO)(H)3 +X8P C06 C(NCH)(OC)(O) +X8P C09 C(CC[6a]HH)(CHHS)(NCH)(H) +X8P C29 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +X8P C30 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|C<4>} +X8P C31 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|N<2>,2|H<1>} +X8P C32 C(C[6a]C[6a]2)(CCHN)(H)2 +X8P C33 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +X8P C34 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +X8P C35 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +X8P C36 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +X8P C37 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +X8P C38 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +X8P C39 C[6a](C[6a]C[6a]H)2(H){1|N<2>,2|C<3>} +X8P C40 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +X8P C41 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +X8P C42 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){2|H<1>,4|C<3>} +X8P C43 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){2|H<1>,4|C<3>} +X8P C44 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X8P C45 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X8P C46 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X8P C47 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +X8P C48 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X8P C49 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +X8P C50 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X8P C51 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +X8P C52 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +X8P C53 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X8P C54 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<2>} +X8P C55 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|C<4>,2|H<1>,3|C<3>} +X8P C56 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CH3){1|H<1>,2|C<3>} +X8P C57 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +X8P C58 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +X8P C59 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|C<4>,2|H<1>,3|C<3>} +X8P C60 C(C[6a]C[6a]N[6a])(H)3 +X8P C61 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +X8P C62 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +X8P C63 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CH3){1|H<1>,2|C<3>} +X8P C64 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<2>} +X8P C65 C(C[6a]C[6a]N[6a])(H)3 +X8P N08 N(CCCH)(COO)(H) +X8P N22 N(CCHH)(CCO)(H) +X8P N28 N[6a](C[6a]C[6a]H)2{1|C<3>,1|C<4>,1|H<1>} +X8P N66 N[6a](C[6a]C[6a]2)2{2|H<1>,2|N<2>,3|C<3>} +X8P N67 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +X8P N68 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +X8P N69 N[6a](C[6a]C[6a]2)(C[6a]C[6a]C){1|N<2>,2|C<3>,2|H<1>} +X8P N70 N[6a](C[6a]C[6a]2)(C[6a]C[6a]C){1|N<2>,2|C<3>,2|H<1>} +X8P O05 O(CC3)(CNO) +X8P O07 O(CNO) +X8P O21 O(CCN) +X8P S11 S(CCCH)(CCHH) +X8P H1 H(CCHS) +X8P H2 H(CCHS) +X8P H3 H(CCCS) +X8P H4 H(CC[6a]CH) +X8P H5 H(CC[6a]CH) +X8P H6 H(C[6a]C[6a]2) +X8P H7 H(C[6a]C[6a]2) +X8P H8 H(C[6a]C[6a]2) +X8P H9 H(C[6a]C[6a]2) +X8P H10 H(C[6a]C[6a]2) +X8P H11 H(CCHN) +X8P H61 H(CCHN) +X8P H12 H(CCCH) +X8P H62 H(CCCH) +X8P H13 H(CC[6a]CH) +X8P H14 H(CC[6a]CH) +X8P H15 H(C[6a]C[6a]N[6a]) +X8P H16 H(CCHH) +X8P H17 H(CCHH) +X8P H18 H(CCHH) +X8P H19 H(CCHH) +X8P H20 H(CCHH) +X8P H21 H(CCHH) +X8P H22 H(CCHH) +X8P H23 H(CCHH) +X8P H24 H(CCHH) +X8P H25 H(CCCN) +X8P H26 H(C[6a]C[6a]N[6a]) +X8P H27 H(C[6a]C[6a]2) +X8P H28 H(C[6a]C[6a]2) +X8P H29 H(CC[6a]CH) +X8P H30 H(CC[6a]CH) +X8P H31 H(C[6a]C[6a]2) +X8P H32 H(C[6a]C[6a]2) +X8P H33 H(C[6a]C[6a]2) +X8P H34 H(C[6a]C[6a]2) +X8P H35 H(C[6a]C[6a]2) +X8P H36 H(C[6a]C[6a]2) +X8P H37 H(C[6a]C[6a]2) +X8P H38 H(C[6a]C[6a]2) +X8P H39 H(C[6a]C[6a]2) +X8P H40 H(C[6a]C[6a]2) +X8P H41 H(C[6a]C[6a]N[6a]) +X8P H42 H(C[6a]C[6a]2) +X8P H43 H(C[6a]C[6a]2) +X8P H44 H(C[6a]C[6a]2) +X8P H45 H(C[6a]C[6a]2) +X8P H46 H(C[6a]C[6a]N[6a]) +X8P H47 H(C[6a]C[6a]2) +X8P H48 H(C[6a]C[6a]2) +X8P H49 H(C[6a]C[6a]2) +X8P H50 H(CC[6a]HH) +X8P H51 H(CC[6a]HH) +X8P H52 H(CC[6a]HH) +X8P H53 H(C[6a]C[6a]2) +X8P H54 H(C[6a]C[6a]2) +X8P H55 H(C[6a]C[6a]2) +X8P H56 H(CC[6a]HH) +X8P H57 H(CC[6a]HH) +X8P H58 H(CC[6a]HH) +X8P H59 H(NCC) +X8P H60 H(NCC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +X8P N28 RU71 SINGLE n 2.07 0.06 2.07 0.06 +X8P N67 RU71 SINGLE n 2.07 0.06 2.07 0.06 +X8P N66 RU71 SINGLE n 2.07 0.06 2.07 0.06 +X8P N70 RU71 SINGLE n 2.07 0.06 2.07 0.06 +X8P RU71 N68 SINGLE n 2.07 0.06 2.07 0.06 +X8P RU71 N69 SINGLE n 2.07 0.06 2.07 0.06 +X8P C30 C31 DOUBLE y 1.378 0.0184 1.378 0.0184 +X8P C29 C30 SINGLE y 1.371 0.0187 1.371 0.0187 +X8P C26 C31 SINGLE y 1.385 0.0130 1.385 0.0130 +X8P C29 N28 DOUBLE y 1.337 0.0200 1.337 0.0200 +X8P C25 C26 SINGLE n 1.510 0.0100 1.510 0.0100 +X8P C26 C27 DOUBLE y 1.390 0.0107 1.390 0.0107 +X8P C24 C25 SINGLE n 1.530 0.0136 1.530 0.0136 +X8P C63 C65 SINGLE n 1.500 0.0100 1.500 0.0100 +X8P C27 N28 SINGLE y 1.342 0.0145 1.342 0.0145 +X8P C47 C49 SINGLE y 1.379 0.0146 1.379 0.0146 +X8P C46 C49 DOUBLE y 1.373 0.0140 1.373 0.0140 +X8P C45 C47 DOUBLE y 1.384 0.0155 1.384 0.0155 +X8P C39 C40 DOUBLE y 1.377 0.0122 1.377 0.0122 +X8P C40 C43 SINGLE y 1.392 0.0130 1.392 0.0130 +X8P C46 C48 SINGLE y 1.376 0.0147 1.376 0.0147 +X8P C23 C24 SINGLE n 1.519 0.0100 1.519 0.0100 +X8P C39 C41 SINGLE y 1.377 0.0122 1.377 0.0122 +X8P C43 C45 SINGLE n 1.487 0.0100 1.487 0.0100 +X8P C45 N67 SINGLE y 1.344 0.0153 1.344 0.0153 +X8P C61 C63 DOUBLE y 1.390 0.0100 1.390 0.0100 +X8P C63 N70 SINGLE y 1.342 0.0100 1.342 0.0100 +X8P C43 N66 DOUBLE y 1.341 0.0100 1.341 0.0100 +X8P C23 N22 SINGLE n 1.456 0.0106 1.456 0.0106 +X8P C48 N67 DOUBLE y 1.341 0.0174 1.341 0.0174 +X8P C41 C42 DOUBLE y 1.392 0.0130 1.392 0.0130 +X8P C61 C64 SINGLE y 1.381 0.0125 1.381 0.0125 +X8P C42 N66 SINGLE y 1.341 0.0100 1.341 0.0100 +X8P C42 C44 SINGLE n 1.487 0.0100 1.487 0.0100 +X8P C02 C03 SINGLE n 1.512 0.0126 1.512 0.0126 +X8P C59 N70 DOUBLE y 1.345 0.0100 1.345 0.0100 +X8P C44 C51 DOUBLE y 1.384 0.0155 1.384 0.0155 +X8P C44 N68 SINGLE y 1.344 0.0153 1.344 0.0153 +X8P C01 C02 SINGLE n 1.512 0.0126 1.512 0.0126 +X8P C51 C52 SINGLE y 1.379 0.0146 1.379 0.0146 +X8P C53 N68 DOUBLE y 1.341 0.0174 1.341 0.0174 +X8P C20 N22 SINGLE n 1.331 0.0100 1.331 0.0100 +X8P C02 C04 SINGLE n 1.512 0.0126 1.512 0.0126 +X8P C02 O05 SINGLE n 1.477 0.0106 1.477 0.0106 +X8P C62 C64 DOUBLE y 1.379 0.0100 1.379 0.0100 +X8P C50 C52 DOUBLE y 1.373 0.0140 1.373 0.0140 +X8P C20 O21 DOUBLE n 1.227 0.0169 1.227 0.0169 +X8P C50 C53 SINGLE y 1.376 0.0147 1.376 0.0147 +X8P C59 C62 SINGLE y 1.387 0.0108 1.387 0.0108 +X8P C55 C59 SINGLE n 1.489 0.0100 1.489 0.0100 +X8P C12 C20 SINGLE n 1.524 0.0135 1.524 0.0135 +X8P C55 N69 DOUBLE y 1.345 0.0100 1.345 0.0100 +X8P C56 N69 SINGLE y 1.342 0.0100 1.342 0.0100 +X8P C06 O05 SINGLE n 1.341 0.0114 1.341 0.0114 +X8P C55 C58 SINGLE y 1.387 0.0108 1.387 0.0108 +X8P C12 S11 SINGLE n 1.824 0.0100 1.824 0.0100 +X8P C12 C13 SINGLE n 1.530 0.0104 1.530 0.0104 +X8P C56 C60 SINGLE n 1.500 0.0100 1.500 0.0100 +X8P C06 O07 DOUBLE n 1.217 0.0100 1.217 0.0100 +X8P C56 C57 DOUBLE y 1.390 0.0100 1.390 0.0100 +X8P C10 S11 SINGLE n 1.807 0.0129 1.807 0.0129 +X8P C18 C19 DOUBLE y 1.386 0.0131 1.386 0.0131 +X8P C14 C19 SINGLE y 1.390 0.0116 1.390 0.0116 +X8P C06 N08 SINGLE n 1.345 0.0135 1.345 0.0135 +X8P C17 C18 SINGLE y 1.375 0.0155 1.375 0.0155 +X8P C54 C58 DOUBLE y 1.379 0.0100 1.379 0.0100 +X8P C13 C14 SINGLE n 1.509 0.0100 1.509 0.0100 +X8P C14 C15 DOUBLE y 1.390 0.0116 1.390 0.0116 +X8P C54 C57 SINGLE y 1.381 0.0125 1.381 0.0125 +X8P C09 N08 SINGLE n 1.458 0.0100 1.458 0.0100 +X8P C16 C17 DOUBLE y 1.376 0.0151 1.376 0.0151 +X8P C10 C09 SINGLE n 1.523 0.0100 1.523 0.0100 +X8P C09 C32 SINGLE n 1.534 0.0108 1.534 0.0108 +X8P C15 C16 SINGLE y 1.386 0.0131 1.386 0.0131 +X8P C32 C33 SINGLE n 1.523 0.0100 1.523 0.0100 +X8P C33 C38 SINGLE y 1.390 0.0116 1.390 0.0116 +X8P C37 C38 DOUBLE y 1.386 0.0131 1.386 0.0131 +X8P C33 C34 DOUBLE y 1.390 0.0116 1.390 0.0116 +X8P C36 C37 SINGLE y 1.375 0.0155 1.375 0.0155 +X8P C34 C35 SINGLE y 1.386 0.0131 1.386 0.0131 +X8P C35 C36 DOUBLE y 1.376 0.0151 1.376 0.0151 +X8P C10 H1 SINGLE n 1.092 0.0100 0.980 0.0104 +X8P C10 H2 SINGLE n 1.092 0.0100 0.980 0.0104 +X8P C12 H3 SINGLE n 1.092 0.0100 0.988 0.0199 +X8P C13 H4 SINGLE n 1.092 0.0100 0.990 0.0100 +X8P C13 H5 SINGLE n 1.092 0.0100 0.990 0.0100 +X8P C15 H6 SINGLE n 1.085 0.0150 0.944 0.0143 +X8P C16 H7 SINGLE n 1.085 0.0150 0.944 0.0180 +X8P C17 H8 SINGLE n 1.085 0.0150 0.944 0.0170 +X8P C18 H9 SINGLE n 1.085 0.0150 0.944 0.0180 +X8P C19 H10 SINGLE n 1.085 0.0150 0.944 0.0143 +X8P C23 H11 SINGLE n 1.092 0.0100 0.979 0.0175 +X8P C23 H61 SINGLE n 1.092 0.0100 0.979 0.0175 +X8P C24 H12 SINGLE n 1.092 0.0100 0.986 0.0142 +X8P C24 H62 SINGLE n 1.092 0.0100 0.986 0.0142 +X8P C25 H13 SINGLE n 1.092 0.0100 0.979 0.0139 +X8P C25 H14 SINGLE n 1.092 0.0100 0.979 0.0139 +X8P C27 H15 SINGLE n 1.085 0.0150 0.947 0.0200 +X8P C01 H16 SINGLE n 1.092 0.0100 0.972 0.0176 +X8P C01 H17 SINGLE n 1.092 0.0100 0.972 0.0176 +X8P C01 H18 SINGLE n 1.092 0.0100 0.972 0.0176 +X8P C03 H19 SINGLE n 1.092 0.0100 0.972 0.0176 +X8P C03 H20 SINGLE n 1.092 0.0100 0.972 0.0176 +X8P C03 H21 SINGLE n 1.092 0.0100 0.972 0.0176 +X8P C04 H22 SINGLE n 1.092 0.0100 0.972 0.0176 +X8P C04 H23 SINGLE n 1.092 0.0100 0.972 0.0176 +X8P C04 H24 SINGLE n 1.092 0.0100 0.972 0.0176 +X8P C09 H25 SINGLE n 1.092 0.0100 0.981 0.0200 +X8P C29 H26 SINGLE n 1.085 0.0150 0.942 0.0182 +X8P C30 H27 SINGLE n 1.085 0.0150 0.943 0.0128 +X8P C31 H28 SINGLE n 1.085 0.0150 0.944 0.0143 +X8P C32 H29 SINGLE n 1.092 0.0100 0.983 0.0163 +X8P C32 H30 SINGLE n 1.092 0.0100 0.983 0.0163 +X8P C34 H31 SINGLE n 1.085 0.0150 0.944 0.0143 +X8P C35 H32 SINGLE n 1.085 0.0150 0.944 0.0180 +X8P C36 H33 SINGLE n 1.085 0.0150 0.944 0.0170 +X8P C37 H34 SINGLE n 1.085 0.0150 0.944 0.0180 +X8P C38 H35 SINGLE n 1.085 0.0150 0.944 0.0143 +X8P C39 H36 SINGLE n 1.085 0.0150 0.945 0.0199 +X8P C40 H37 SINGLE n 1.085 0.0150 0.944 0.0200 +X8P C41 H38 SINGLE n 1.085 0.0150 0.944 0.0200 +X8P C46 H39 SINGLE n 1.085 0.0150 0.943 0.0187 +X8P C47 H40 SINGLE n 1.085 0.0150 0.944 0.0200 +X8P C48 H41 SINGLE n 1.085 0.0150 0.944 0.0200 +X8P C49 H42 SINGLE n 1.085 0.0150 0.943 0.0195 +X8P C50 H43 SINGLE n 1.085 0.0150 0.943 0.0187 +X8P C51 H44 SINGLE n 1.085 0.0150 0.944 0.0200 +X8P C52 H45 SINGLE n 1.085 0.0150 0.943 0.0195 +X8P C53 H46 SINGLE n 1.085 0.0150 0.944 0.0200 +X8P C54 H47 SINGLE n 1.085 0.0150 0.946 0.0200 +X8P C57 H48 SINGLE n 1.085 0.0150 0.931 0.0200 +X8P C58 H49 SINGLE n 1.085 0.0150 0.944 0.0200 +X8P C60 H50 SINGLE n 1.092 0.0100 0.969 0.0191 +X8P C60 H51 SINGLE n 1.092 0.0100 0.969 0.0191 +X8P C60 H52 SINGLE n 1.092 0.0100 0.969 0.0191 +X8P C61 H53 SINGLE n 1.085 0.0150 0.931 0.0200 +X8P C62 H54 SINGLE n 1.085 0.0150 0.944 0.0200 +X8P C64 H55 SINGLE n 1.085 0.0150 0.946 0.0200 +X8P C65 H56 SINGLE n 1.092 0.0100 0.969 0.0191 +X8P C65 H57 SINGLE n 1.092 0.0100 0.969 0.0191 +X8P C65 H58 SINGLE n 1.092 0.0100 0.969 0.0191 +X8P N08 H59 SINGLE n 1.013 0.0120 0.860 0.0200 +X8P N22 H60 SINGLE n 1.013 0.0120 0.874 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +X8P RU71 N28 C29 121.3645 5.0 +X8P RU71 N28 C27 121.3645 5.0 +X8P RU71 N67 C45 121.2895 5.0 +X8P RU71 N67 C48 121.2895 5.0 +X8P RU71 N66 C43 121.1160 5.0 +X8P RU71 N66 C42 121.1160 5.0 +X8P RU71 N70 C63 120.8245 5.0 +X8P RU71 N70 C59 120.8245 5.0 +X8P RU71 N68 C44 121.2895 5.0 +X8P RU71 N68 C53 121.2895 5.0 +X8P RU71 N69 C55 120.8245 5.0 +X8P RU71 N69 C56 120.8245 5.0 +X8P S11 C10 C09 114.696 3.00 +X8P S11 C10 H1 108.658 1.55 +X8P S11 C10 H2 108.658 1.55 +X8P C09 C10 H1 109.317 1.50 +X8P C09 C10 H2 109.317 1.50 +X8P H1 C10 H2 107.737 1.50 +X8P C20 C12 S11 112.021 3.00 +X8P C20 C12 C13 109.975 2.29 +X8P C20 C12 H3 111.617 3.00 +X8P S11 C12 C13 112.610 3.00 +X8P S11 C12 H3 107.727 3.00 +X8P C13 C12 H3 109.190 1.50 +X8P C12 C13 C14 113.453 3.00 +X8P C12 C13 H4 108.885 1.50 +X8P C12 C13 H5 108.885 1.50 +X8P C14 C13 H4 108.878 1.50 +X8P C14 C13 H5 108.878 1.50 +X8P H4 C13 H5 107.694 1.50 +X8P C19 C14 C13 120.965 2.28 +X8P C19 C14 C15 118.071 1.50 +X8P C13 C14 C15 120.965 2.28 +X8P C14 C15 C16 120.673 1.50 +X8P C14 C15 H6 119.564 1.50 +X8P C16 C15 H6 119.763 1.50 +X8P C17 C16 C15 120.297 1.50 +X8P C17 C16 H7 119.907 1.50 +X8P C15 C16 H7 119.796 1.50 +X8P C18 C17 C16 119.995 1.50 +X8P C18 C17 H8 120.000 1.50 +X8P C16 C17 H8 120.000 1.50 +X8P C19 C18 C17 120.297 1.50 +X8P C19 C18 H9 119.796 1.50 +X8P C17 C18 H9 119.907 1.50 +X8P C18 C19 C14 120.673 1.50 +X8P C18 C19 H10 119.763 1.50 +X8P C14 C19 H10 119.564 1.50 +X8P N22 C20 O21 122.280 1.64 +X8P N22 C20 C12 116.956 1.50 +X8P O21 C20 C12 120.764 1.50 +X8P C24 C23 N22 112.200 2.75 +X8P C24 C23 H11 109.540 1.50 +X8P C24 C23 H61 109.540 1.50 +X8P N22 C23 H11 108.989 1.50 +X8P N22 C23 H61 108.989 1.50 +X8P H11 C23 H61 107.932 1.94 +X8P C25 C24 C23 112.787 1.91 +X8P C25 C24 H12 109.379 1.50 +X8P C25 C24 H62 109.379 1.50 +X8P C23 C24 H12 108.859 1.50 +X8P C23 C24 H62 108.859 1.50 +X8P H12 C24 H62 108.192 1.50 +X8P C26 C25 C24 114.117 3.00 +X8P C26 C25 H13 108.794 1.50 +X8P C26 C25 H14 108.794 1.50 +X8P C24 C25 H13 108.848 1.50 +X8P C24 C25 H14 108.848 1.50 +X8P H13 C25 H14 107.667 2.49 +X8P C31 C26 C25 121.814 3.00 +X8P C31 C26 C27 116.525 1.50 +X8P C25 C26 C27 121.661 2.40 +X8P C26 C27 N28 124.294 1.50 +X8P C26 C27 H15 118.145 3.00 +X8P N28 C27 H15 117.561 1.50 +X8P C02 C01 H16 109.498 1.50 +X8P C02 C01 H17 109.498 1.50 +X8P C02 C01 H18 109.498 1.50 +X8P H16 C01 H17 109.423 1.92 +X8P H16 C01 H18 109.423 1.92 +X8P H17 C01 H18 109.423 1.92 +X8P C03 C02 C01 111.556 1.74 +X8P C03 C02 C04 111.556 1.74 +X8P C03 C02 O05 107.310 3.00 +X8P C01 C02 C04 111.556 1.74 +X8P C01 C02 O05 107.310 3.00 +X8P C04 C02 O05 107.310 3.00 +X8P C02 C03 H19 109.498 1.50 +X8P C02 C03 H20 109.498 1.50 +X8P C02 C03 H21 109.498 1.50 +X8P H19 C03 H20 109.423 1.92 +X8P H19 C03 H21 109.423 1.92 +X8P H20 C03 H21 109.423 1.92 +X8P C02 C04 H22 109.498 1.50 +X8P C02 C04 H23 109.498 1.50 +X8P C02 C04 H24 109.498 1.50 +X8P H22 C04 H23 109.423 1.92 +X8P H22 C04 H24 109.423 1.92 +X8P H23 C04 H24 109.423 1.92 +X8P O05 C06 O07 125.546 1.50 +X8P O05 C06 N08 109.945 1.50 +X8P O07 C06 N08 124.509 1.50 +X8P N08 C09 C10 109.297 2.33 +X8P N08 C09 C32 110.374 1.50 +X8P N08 C09 H25 108.053 1.50 +X8P C10 C09 C32 110.213 1.75 +X8P C10 C09 H25 107.978 1.53 +X8P C32 C09 H25 107.871 1.50 +X8P C30 C29 N28 123.171 2.84 +X8P C30 C29 H26 118.628 1.50 +X8P N28 C29 H26 118.200 1.50 +X8P C31 C30 C29 118.766 1.50 +X8P C31 C30 H27 120.633 1.50 +X8P C29 C30 H27 120.602 1.50 +X8P C30 C31 C26 119.972 1.50 +X8P C30 C31 H28 120.305 1.50 +X8P C26 C31 H28 119.723 1.88 +X8P C09 C32 C33 113.831 2.16 +X8P C09 C32 H29 109.066 1.50 +X8P C09 C32 H30 109.066 1.50 +X8P C33 C32 H29 108.859 1.50 +X8P C33 C32 H30 108.859 1.50 +X8P H29 C32 H30 107.843 2.16 +X8P C32 C33 C38 120.965 1.50 +X8P C32 C33 C34 120.965 1.50 +X8P C38 C33 C34 118.071 1.50 +X8P C33 C34 C35 120.673 1.50 +X8P C33 C34 H31 119.564 1.50 +X8P C35 C34 H31 119.763 1.50 +X8P C34 C35 C36 120.297 1.50 +X8P C34 C35 H32 119.796 1.50 +X8P C36 C35 H32 119.907 1.50 +X8P C37 C36 C35 119.995 1.50 +X8P C37 C36 H33 120.000 1.50 +X8P C35 C36 H33 120.000 1.50 +X8P C38 C37 C36 120.297 1.50 +X8P C38 C37 H34 119.796 1.50 +X8P C36 C37 H34 119.907 1.50 +X8P C33 C38 C37 120.673 1.50 +X8P C33 C38 H35 119.564 1.50 +X8P C37 C38 H35 119.763 1.50 +X8P C40 C39 C41 119.500 1.50 +X8P C40 C39 H36 120.250 1.50 +X8P C41 C39 H36 120.250 1.50 +X8P C39 C40 C43 118.988 1.50 +X8P C39 C40 H37 120.609 1.50 +X8P C43 C40 H37 120.403 1.50 +X8P C39 C41 C42 118.988 1.50 +X8P C39 C41 H38 120.609 1.50 +X8P C42 C41 H38 120.403 1.50 +X8P C41 C42 N66 122.369 1.50 +X8P C41 C42 C44 121.360 1.50 +X8P N66 C42 C44 116.279 1.50 +X8P C40 C43 C45 121.351 1.50 +X8P C40 C43 N66 122.378 1.50 +X8P C45 C43 N66 116.279 1.50 +X8P C42 C44 C51 121.334 1.50 +X8P C42 C44 N68 116.581 1.50 +X8P C51 C44 N68 122.085 1.50 +X8P C47 C45 C43 121.334 1.50 +X8P C47 C45 N67 122.085 1.50 +X8P C43 C45 N67 116.581 1.50 +X8P C49 C46 C48 118.494 1.50 +X8P C49 C46 H39 120.818 1.50 +X8P C48 C46 H39 120.683 1.50 +X8P C49 C47 C45 119.060 1.50 +X8P C49 C47 H40 120.573 1.50 +X8P C45 C47 H40 120.367 1.50 +X8P C46 C48 N67 123.665 1.50 +X8P C46 C48 H41 118.470 1.50 +X8P N67 C48 H41 117.868 1.86 +X8P C47 C49 C46 119.277 1.50 +X8P C47 C49 H42 120.268 1.50 +X8P C46 C49 H42 120.455 1.50 +X8P C52 C50 C53 118.494 1.50 +X8P C52 C50 H43 120.818 1.50 +X8P C53 C50 H43 120.683 1.50 +X8P C44 C51 C52 119.060 1.50 +X8P C44 C51 H44 120.367 1.50 +X8P C52 C51 H44 120.573 1.50 +X8P C51 C52 C50 119.277 1.50 +X8P C51 C52 H45 120.268 1.50 +X8P C50 C52 H45 120.455 1.50 +X8P N68 C53 C50 123.665 1.50 +X8P N68 C53 H46 117.868 1.86 +X8P C50 C53 H46 118.470 1.50 +X8P C58 C54 C57 119.398 1.50 +X8P C58 C54 H47 120.223 1.50 +X8P C57 C54 H47 120.379 1.50 +X8P C59 C55 N69 116.187 1.50 +X8P C59 C55 C58 121.627 1.50 +X8P N69 C55 C58 122.186 1.50 +X8P N69 C56 C60 116.441 1.50 +X8P N69 C56 C57 121.666 1.50 +X8P C60 C56 C57 121.897 1.50 +X8P C56 C57 C54 119.370 1.50 +X8P C56 C57 H48 120.053 1.50 +X8P C54 C57 H48 120.577 1.50 +X8P C55 C58 C54 119.030 1.50 +X8P C55 C58 H49 120.382 1.50 +X8P C54 C58 H49 120.588 1.50 +X8P N70 C59 C62 122.186 1.50 +X8P N70 C59 C55 116.187 1.50 +X8P C62 C59 C55 121.627 1.50 +X8P C56 C60 H50 109.559 1.50 +X8P C56 C60 H51 109.559 1.50 +X8P C56 C60 H52 109.559 1.50 +X8P H50 C60 H51 109.327 3.00 +X8P H50 C60 H52 109.327 3.00 +X8P H51 C60 H52 109.327 3.00 +X8P C63 C61 C64 119.370 1.50 +X8P C63 C61 H53 120.053 1.50 +X8P C64 C61 H53 120.577 1.50 +X8P C64 C62 C59 119.030 1.50 +X8P C64 C62 H54 120.588 1.50 +X8P C59 C62 H54 120.382 1.50 +X8P C65 C63 C61 121.893 1.50 +X8P C65 C63 N70 116.445 1.50 +X8P C61 C63 N70 121.666 1.50 +X8P C61 C64 C62 119.398 1.50 +X8P C61 C64 H55 120.379 1.50 +X8P C62 C64 H55 120.223 1.50 +X8P C63 C65 H56 109.559 1.50 +X8P C63 C65 H57 109.559 1.50 +X8P C63 C65 H58 109.559 1.50 +X8P H56 C65 H57 109.327 3.00 +X8P H56 C65 H58 109.327 3.00 +X8P H57 C65 H58 109.327 3.00 +X8P C06 N08 C09 122.729 2.04 +X8P C06 N08 H59 119.411 3.00 +X8P C09 N08 H59 117.860 3.00 +X8P C23 N22 C20 122.941 3.00 +X8P C23 N22 H60 118.323 3.00 +X8P C20 N22 H60 118.736 3.00 +X8P C29 N28 C27 117.271 1.50 +X8P C43 N66 C42 117.768 1.50 +X8P C45 N67 C48 117.421 1.50 +X8P C44 N68 C53 117.421 1.50 +X8P C55 N69 C56 118.351 1.50 +X8P C63 N70 C59 118.351 1.50 +X8P C02 O05 C06 120.869 1.50 +X8P C12 S11 C10 101.383 1.50 +X8P N28 RU71 N67 90.0 2.69 +X8P N28 RU71 N66 90.0 2.69 +X8P N28 RU71 N70 90.0 2.69 +X8P N28 RU71 N68 90.0 2.69 +X8P N28 RU71 N69 180.0 3.12 +X8P N67 RU71 N66 90.0 2.69 +X8P N67 RU71 N70 90.0 2.69 +X8P N67 RU71 N68 180.0 3.12 +X8P N67 RU71 N69 90.0 2.69 +X8P N66 RU71 N70 180.0 3.12 +X8P N66 RU71 N68 90.0 2.69 +X8P N66 RU71 N69 90.0 2.69 +X8P N70 RU71 N68 90.0 2.69 +X8P N70 RU71 N69 90.0 2.69 +X8P N68 RU71 N69 90.0 2.69 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +X8P sp3_sp3_1 N08 C09 C10 S11 180.000 10.0 3 +X8P sp3_sp3_2 C09 C10 S11 C12 180.000 10.0 3 +X8P sp3_sp3_3 N22 C23 C24 C25 180.000 10.0 3 +X8P sp2_sp3_1 C20 N22 C23 C24 120.000 20.0 6 +X8P sp3_sp3_4 C23 C24 C25 C26 180.000 10.0 3 +X8P sp2_sp3_2 C31 C26 C25 C24 -90.000 20.0 6 +X8P const_0 C25 C26 C27 N28 180.000 0.0 1 +X8P const_1 C25 C26 C31 C30 180.000 0.0 1 +X8P const_2 C26 C27 N28 C29 0.000 0.0 1 +X8P sp3_sp3_5 H16 C01 C02 C03 180.000 10.0 3 +X8P sp3_sp3_6 C01 C02 C03 H19 60.000 10.0 3 +X8P sp3_sp3_7 C03 C02 C04 H22 60.000 10.0 3 +X8P sp2_sp3_3 C03 C02 O05 C06 180.000 20.0 3 +X8P sp2_sp2_1 O05 C06 N08 C09 180.000 5.0 2 +X8P sp2_sp2_2 O07 C06 O05 C02 180.000 5.0 2 +X8P sp3_sp3_8 C20 C12 C13 C14 180.000 10.0 3 +X8P sp3_sp3_9 C20 C12 S11 C10 180.000 10.0 3 +X8P sp2_sp3_4 N22 C20 C12 S11 0.000 20.0 6 +X8P sp3_sp3_10 N08 C09 C32 C33 180.000 10.0 3 +X8P sp2_sp3_5 C06 N08 C09 C10 0.000 20.0 6 +X8P const_3 N28 C29 C30 C31 0.000 0.0 1 +X8P const_4 C30 C29 N28 C27 0.000 0.0 1 +X8P const_5 C29 C30 C31 C26 0.000 0.0 1 +X8P sp2_sp3_6 C38 C33 C32 C09 -90.000 20.0 6 +X8P const_6 C32 C33 C34 C35 180.000 0.0 1 +X8P const_7 C32 C33 C38 C37 180.000 0.0 1 +X8P const_8 C33 C34 C35 C36 0.000 0.0 1 +X8P const_9 C34 C35 C36 C37 0.000 0.0 1 +X8P const_10 C35 C36 C37 C38 0.000 0.0 1 +X8P const_11 C36 C37 C38 C33 0.000 0.0 1 +X8P sp2_sp3_7 C19 C14 C13 C12 -90.000 20.0 6 +X8P const_12 C41 C39 C40 C43 0.000 0.0 1 +X8P const_13 C40 C39 C41 C42 0.000 0.0 1 +X8P const_14 C39 C40 C43 C45 180.000 0.0 1 +X8P const_15 C39 C41 C42 N66 0.000 0.0 1 +X8P sp2_sp2_3 C41 C42 C44 C51 180.000 5.0 2 +X8P const_16 C41 C42 N66 C43 0.000 0.0 1 +X8P sp2_sp2_4 C40 C43 C45 C47 180.000 5.0 2 +X8P const_17 C40 C43 N66 C42 0.000 0.0 1 +X8P const_18 C42 C44 C51 C52 180.000 0.0 1 +X8P const_19 C42 C44 N68 C53 180.000 0.0 1 +X8P const_20 C43 C45 C47 C49 180.000 0.0 1 +X8P const_21 C47 C45 N67 C48 0.000 0.0 1 +X8P const_22 C49 C46 C48 N67 0.000 0.0 1 +X8P const_23 C48 C46 C49 C47 0.000 0.0 1 +X8P const_24 C45 C47 C49 C46 0.000 0.0 1 +X8P const_25 C13 C14 C15 C16 180.000 0.0 1 +X8P const_26 C13 C14 C19 C18 180.000 0.0 1 +X8P const_27 C46 C48 N67 C45 0.000 0.0 1 +X8P const_28 C53 C50 C52 C51 0.000 0.0 1 +X8P const_29 C52 C50 C53 N68 0.000 0.0 1 +X8P const_30 C44 C51 C52 C50 0.000 0.0 1 +X8P const_31 C50 C53 N68 C44 0.000 0.0 1 +X8P const_32 C58 C54 C57 C56 0.000 0.0 1 +X8P const_33 C57 C54 C58 C55 0.000 0.0 1 +X8P const_34 C59 C55 C58 C54 180.000 0.0 1 +X8P sp2_sp2_5 N69 C55 C59 N70 180.000 5.0 2 +X8P const_35 C59 C55 N69 C56 180.000 0.0 1 +X8P const_36 C60 C56 C57 C54 180.000 0.0 1 +X8P sp2_sp3_8 N69 C56 C60 H50 150.000 20.0 6 +X8P const_37 C60 C56 N69 C55 180.000 0.0 1 +X8P const_38 C14 C15 C16 C17 0.000 0.0 1 +X8P const_39 N70 C59 C62 C64 0.000 0.0 1 +X8P const_40 C62 C59 N70 C63 0.000 0.0 1 +X8P const_41 C64 C61 C63 C65 180.000 0.0 1 +X8P const_42 C63 C61 C64 C62 0.000 0.0 1 +X8P const_43 C59 C62 C64 C61 0.000 0.0 1 +X8P sp2_sp3_9 C61 C63 C65 H56 150.000 20.0 6 +X8P const_44 C65 C63 N70 C59 180.000 0.0 1 +X8P const_45 C15 C16 C17 C18 0.000 0.0 1 +X8P const_46 C16 C17 C18 C19 0.000 0.0 1 +X8P const_47 C17 C18 C19 C14 0.000 0.0 1 +X8P sp2_sp2_6 O21 C20 N22 C23 0.000 5.0 2 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +X8P chir_1 C12 S11 C20 C13 negative +X8P chir_2 C02 O05 C03 C01 both +X8P chir_3 C09 N08 C10 C32 positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +X8P plan-13 RU71 0.060 +X8P plan-13 N28 0.060 +X8P plan-13 C29 0.060 +X8P plan-13 C27 0.060 +X8P plan-14 RU71 0.060 +X8P plan-14 N67 0.060 +X8P plan-14 C45 0.060 +X8P plan-14 C48 0.060 +X8P plan-15 RU71 0.060 +X8P plan-15 N66 0.060 +X8P plan-15 C43 0.060 +X8P plan-15 C42 0.060 +X8P plan-16 RU71 0.060 +X8P plan-16 N70 0.060 +X8P plan-16 C63 0.060 +X8P plan-16 C59 0.060 +X8P plan-17 RU71 0.060 +X8P plan-17 N68 0.060 +X8P plan-17 C44 0.060 +X8P plan-17 C53 0.060 +X8P plan-18 RU71 0.060 +X8P plan-18 N69 0.060 +X8P plan-18 C55 0.060 +X8P plan-18 C56 0.060 +X8P plan-1 C25 0.020 +X8P plan-1 C26 0.020 +X8P plan-1 C27 0.020 +X8P plan-1 C29 0.020 +X8P plan-1 C30 0.020 +X8P plan-1 C31 0.020 +X8P plan-1 H15 0.020 +X8P plan-1 H26 0.020 +X8P plan-1 H27 0.020 +X8P plan-1 H28 0.020 +X8P plan-1 N28 0.020 +X8P plan-2 C32 0.020 +X8P plan-2 C33 0.020 +X8P plan-2 C34 0.020 +X8P plan-2 C35 0.020 +X8P plan-2 C36 0.020 +X8P plan-2 C37 0.020 +X8P plan-2 C38 0.020 +X8P plan-2 H31 0.020 +X8P plan-2 H32 0.020 +X8P plan-2 H33 0.020 +X8P plan-2 H34 0.020 +X8P plan-2 H35 0.020 +X8P plan-3 C39 0.020 +X8P plan-3 C40 0.020 +X8P plan-3 C41 0.020 +X8P plan-3 C42 0.020 +X8P plan-3 C43 0.020 +X8P plan-3 C44 0.020 +X8P plan-3 C45 0.020 +X8P plan-3 H36 0.020 +X8P plan-3 H37 0.020 +X8P plan-3 H38 0.020 +X8P plan-3 N66 0.020 +X8P plan-4 C42 0.020 +X8P plan-4 C44 0.020 +X8P plan-4 C50 0.020 +X8P plan-4 C51 0.020 +X8P plan-4 C52 0.020 +X8P plan-4 C53 0.020 +X8P plan-4 H43 0.020 +X8P plan-4 H44 0.020 +X8P plan-4 H45 0.020 +X8P plan-4 H46 0.020 +X8P plan-4 N68 0.020 +X8P plan-5 C43 0.020 +X8P plan-5 C45 0.020 +X8P plan-5 C46 0.020 +X8P plan-5 C47 0.020 +X8P plan-5 C48 0.020 +X8P plan-5 C49 0.020 +X8P plan-5 H39 0.020 +X8P plan-5 H40 0.020 +X8P plan-5 H41 0.020 +X8P plan-5 H42 0.020 +X8P plan-5 N67 0.020 +X8P plan-6 C13 0.020 +X8P plan-6 C14 0.020 +X8P plan-6 C15 0.020 +X8P plan-6 C16 0.020 +X8P plan-6 C17 0.020 +X8P plan-6 C18 0.020 +X8P plan-6 C19 0.020 +X8P plan-6 H10 0.020 +X8P plan-6 H6 0.020 +X8P plan-6 H7 0.020 +X8P plan-6 H8 0.020 +X8P plan-6 H9 0.020 +X8P plan-7 C54 0.020 +X8P plan-7 C55 0.020 +X8P plan-7 C56 0.020 +X8P plan-7 C57 0.020 +X8P plan-7 C58 0.020 +X8P plan-7 C59 0.020 +X8P plan-7 C60 0.020 +X8P plan-7 H47 0.020 +X8P plan-7 H48 0.020 +X8P plan-7 H49 0.020 +X8P plan-7 N69 0.020 +X8P plan-8 C55 0.020 +X8P plan-8 C59 0.020 +X8P plan-8 C61 0.020 +X8P plan-8 C62 0.020 +X8P plan-8 C63 0.020 +X8P plan-8 C64 0.020 +X8P plan-8 C65 0.020 +X8P plan-8 H53 0.020 +X8P plan-8 H54 0.020 +X8P plan-8 H55 0.020 +X8P plan-8 N70 0.020 +X8P plan-9 C12 0.020 +X8P plan-9 C20 0.020 +X8P plan-9 N22 0.020 +X8P plan-9 O21 0.020 +X8P plan-10 C06 0.020 +X8P plan-10 N08 0.020 +X8P plan-10 O05 0.020 +X8P plan-10 O07 0.020 +X8P plan-11 C06 0.020 +X8P plan-11 C09 0.020 +X8P plan-11 H59 0.020 +X8P plan-11 N08 0.020 +X8P plan-12 C20 0.020 +X8P plan-12 C23 0.020 +X8P plan-12 H60 0.020 +X8P plan-12 N22 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +X8P ring-1 C26 YES +X8P ring-1 C27 YES +X8P ring-1 C29 YES +X8P ring-1 C30 YES +X8P ring-1 C31 YES +X8P ring-1 N28 YES +X8P ring-2 C33 YES +X8P ring-2 C34 YES +X8P ring-2 C35 YES +X8P ring-2 C36 YES +X8P ring-2 C37 YES +X8P ring-2 C38 YES +X8P ring-3 C39 YES +X8P ring-3 C40 YES +X8P ring-3 C41 YES +X8P ring-3 C42 YES +X8P ring-3 C43 YES +X8P ring-3 N66 YES +X8P ring-4 C44 YES +X8P ring-4 C50 YES +X8P ring-4 C51 YES +X8P ring-4 C52 YES +X8P ring-4 C53 YES +X8P ring-4 N68 YES +X8P ring-5 C45 YES +X8P ring-5 C46 YES +X8P ring-5 C47 YES +X8P ring-5 C48 YES +X8P ring-5 C49 YES +X8P ring-5 N67 YES +X8P ring-6 C14 YES +X8P ring-6 C15 YES +X8P ring-6 C16 YES +X8P ring-6 C17 YES +X8P ring-6 C18 YES +X8P ring-6 C19 YES +X8P ring-7 C54 YES +X8P ring-7 C55 YES +X8P ring-7 C56 YES +X8P ring-7 C57 YES +X8P ring-7 C58 YES +X8P ring-7 N69 YES +X8P ring-8 C59 YES +X8P ring-8 C61 YES +X8P ring-8 C62 YES +X8P ring-8 C63 YES +X8P ring-8 C64 YES +X8P ring-8 N70 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +X8P acedrg 311 'dictionary generator' +X8P 'acedrg_database' 12 'data source' +X8P rdkit 2019.09.1 'Chemoinformatics tool' +X8P servalcat 0.4.93 'optimization tool' +X8P metalCoord 0.1.63 'metal coordination analysis' diff --git a/x/X8S.cif b/x/X8S.cif new file mode 100644 index 000000000..5661fe41a --- /dev/null +++ b/x/X8S.cif @@ -0,0 +1,901 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +X8S X8S . NON-POLYMER 116 62 . + +data_comp_X8S +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +X8S RU01 RU01 RU RU 0.00 -25.997 -13.985 -12.861 +X8S C10 C10 C CH1 0 -18.810 -20.053 -7.794 +X8S C11 C11 C CH2 0 -19.700 -20.371 -6.571 +X8S C12 C12 C CR6 0 -21.094 -19.743 -6.509 +X8S C13 C13 C CR16 0 -21.373 -18.710 -5.618 +X8S C14 C14 C CR16 0 -22.634 -18.139 -5.560 +X8S C15 C15 C CR16 0 -23.638 -18.596 -6.380 +X8S C16 C16 C CR16 0 -23.388 -19.619 -7.262 +X8S C17 C17 C CR16 0 -22.129 -20.195 -7.324 +X8S C18 C18 C C 0 -19.053 -21.977 -9.382 +X8S C19 C19 C CT 0 -20.326 -21.700 -11.647 +X8S C20 C20 C CH3 0 -20.331 -22.859 -12.639 +X8S C21 C21 C CH3 0 -21.760 -21.375 -11.227 +X8S C22 C22 C CH3 0 -19.594 -20.501 -12.243 +X8S C23 C23 C CR16 0 -24.318 -16.527 -13.174 +X8S C24 C24 C CR16 0 -29.652 -16.004 -10.971 +X8S C25 C25 C CR16 0 -28.481 -15.899 -10.254 +X8S C26 C26 C CR16 0 -29.736 -15.449 -12.229 +X8S C27 C27 C CR6 0 -28.617 -14.794 -12.753 +X8S C01 C01 C CR16 0 -26.369 -17.032 -14.040 +X8S C02 C02 C CR16 0 -25.947 -18.292 -14.385 +X8S C03 C03 C CR16 0 -24.646 -18.655 -14.109 +X8S C04 C04 C CR6 0 -23.797 -17.764 -13.485 +X8S C05 C05 C CH2 0 -22.355 -18.105 -13.177 +X8S C06 C06 C C 0 -20.701 -17.038 -11.638 +X8S C07 C07 C CH2 0 -20.454 -16.546 -10.222 +X8S C08 C08 C CH2 0 -18.988 -16.409 -9.814 +X8S C09 C09 C CH2 0 -18.583 -18.548 -7.985 +X8S C28 C28 C CR6 0 -27.397 -15.212 -10.817 +X8S C29 C29 C CR6 0 -28.569 -14.141 -14.100 +X8S C30 C30 C CR6 0 -26.063 -15.044 -10.153 +X8S C31 C31 C CR16 0 -23.570 -14.675 -9.072 +X8S C32 C32 C CR16 0 -25.808 -15.431 -8.834 +X8S C33 C33 C CR16 0 -23.876 -14.314 -10.361 +X8S C34 C34 C CR16 0 -24.551 -15.242 -8.301 +X8S C35 C35 C CR16 0 -28.297 -12.883 -16.517 +X8S C36 C36 C CR16 0 -29.655 -14.079 -14.977 +X8S C37 C37 C CR16 0 -29.506 -13.443 -16.192 +X8S C38 C38 C CR16 0 -27.271 -12.968 -15.608 +X8S C39 C39 C CR16 0 -25.209 -10.207 -10.154 +X8S C40 C40 C CR6 0 -24.750 -11.576 -12.072 +X8S C41 C41 C CR6 0 -26.948 -11.304 -11.355 +X8S C42 C42 C CR16 0 -26.543 -10.484 -10.311 +X8S C43 C43 C CR16 0 -24.304 -10.756 -11.032 +X8S C44 C44 C CR6 0 -23.794 -12.193 -13.065 +X8S C45 C45 C CH3 0 -28.404 -11.609 -11.547 +X8S C46 C46 C CR16 0 -22.143 -13.329 -14.938 +X8S C47 C47 C CR16 0 -22.434 -11.872 -13.091 +X8S C48 C48 C CR6 0 -23.500 -13.613 -14.889 +X8S C49 C49 C CR16 0 -21.610 -12.448 -14.031 +X8S C50 C50 C CH3 0 -24.092 -14.567 -15.888 +X8S N01 N01 N NRD6 1 -25.573 -16.131 -13.446 +X8S N02 N02 N NH1 0 -21.878 -17.632 -11.875 +X8S N03 N03 N NH1 0 -19.362 -20.701 -8.991 +X8S N04 N04 N NRD6 1 -27.483 -14.679 -12.044 +X8S N05 N05 N NRD6 1 -25.092 -14.475 -10.918 +X8S N06 N06 N NRD6 1 -27.372 -13.597 -14.427 +X8S N07 N07 N NRD6 1 -26.065 -11.885 -12.194 +X8S N08 N08 N NRD6 1 -24.305 -13.092 -13.937 +X8S O01 O01 O O 0 -19.847 -16.861 -12.527 +X8S O02 O02 O O 0 -18.344 -22.709 -8.713 +X8S O03 O03 O O 0 -19.592 -22.405 -10.559 +X8S S01 S01 S S2 0 -18.119 -17.994 -9.649 +X8S H1 H1 H H 0 -17.929 -20.449 -7.619 +X8S H2 H2 H H 0 -19.207 -20.115 -5.759 +X8S H3 H3 H H 0 -19.808 -21.347 -6.521 +X8S H4 H4 H H 0 -20.689 -18.387 -5.053 +X8S H5 H5 H H 0 -22.804 -17.436 -4.954 +X8S H6 H6 H H 0 -24.498 -18.207 -6.337 +X8S H7 H7 H H 0 -24.077 -19.934 -7.825 +X8S H8 H8 H H 0 -21.966 -20.895 -7.936 +X8S H9 H9 H H 0 -19.416 -23.107 -12.862 +X8S H10 H10 H H 0 -20.799 -22.599 -13.454 +X8S H11 H11 H H 0 -20.778 -23.631 -12.247 +X8S H12 H12 H H 0 -22.149 -22.139 -10.767 +X8S H13 H13 H H 0 -22.297 -21.164 -12.012 +X8S H14 H14 H H 0 -21.766 -20.610 -10.628 +X8S H15 H15 H H 0 -19.611 -19.760 -11.617 +X8S H16 H16 H H 0 -20.025 -20.226 -13.072 +X8S H17 H17 H H 0 -18.668 -20.739 -12.425 +X8S H18 H18 H H 0 -23.740 -15.901 -12.774 +X8S H19 H19 H H 0 -30.395 -16.456 -10.602 +X8S H20 H20 H H 0 -28.421 -16.276 -9.394 +X8S H21 H21 H H 0 -30.534 -15.521 -12.724 +X8S H22 H22 H H 0 -27.256 -16.789 -14.230 +X8S H23 H23 H H 0 -26.536 -18.897 -14.804 +X8S H24 H24 H H 0 -24.337 -19.517 -14.339 +X8S H25 H25 H H 0 -21.793 -17.722 -13.884 +X8S H26 H26 H H 0 -22.245 -19.079 -13.213 +X8S H27 H27 H H 0 -20.899 -17.153 -9.592 +X8S H28 H28 H H 0 -20.896 -15.678 -10.110 +X8S H29 H29 H H 0 -18.944 -15.937 -8.953 +X8S H30 H30 H H 0 -18.519 -15.858 -10.479 +X8S H31 H31 H H 0 -19.393 -18.058 -7.733 +X8S H32 H32 H H 0 -17.873 -18.261 -7.374 +X8S H33 H33 H H 0 -22.704 -14.537 -8.726 +X8S H34 H34 H H 0 -26.484 -15.820 -8.307 +X8S H35 H35 H H 0 -23.199 -13.925 -10.887 +X8S H36 H36 H H 0 -24.369 -15.501 -7.413 +X8S H37 H37 H H 0 -28.174 -12.444 -17.343 +X8S H38 H38 H H 0 -30.482 -14.464 -14.748 +X8S H39 H39 H H 0 -30.231 -13.395 -16.794 +X8S H40 H40 H H 0 -26.439 -12.588 -15.835 +X8S H41 H41 H H 0 -24.913 -9.647 -9.451 +X8S H42 H42 H H 0 -27.173 -10.123 -9.729 +X8S H43 H43 H H 0 -23.391 -10.568 -10.925 +X8S H44 H44 H H 0 -28.648 -12.380 -11.014 +X8S H45 H45 H H 0 -28.577 -11.789 -12.481 +X8S H46 H46 H H 0 -28.939 -10.848 -11.273 +X8S H47 H47 H H 0 -21.605 -13.728 -15.584 +X8S H48 H48 H H 0 -22.069 -11.271 -12.471 +X8S H49 H49 H H 0 -20.688 -12.237 -14.052 +X8S H50 H50 H H 0 -25.005 -14.766 -15.653 +X8S H51 H51 H H 0 -23.580 -15.390 -15.894 +X8S H52 H52 H H 0 -24.067 -14.168 -16.770 +X8S H53 H53 H H 0 -22.441 -17.768 -11.201 +X8S H54 H54 H H 0 -19.939 -20.226 -9.384 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +X8S C10 C(CC[6a]HH)(CHHS)(NCH)(H) +X8S C11 C(C[6a]C[6a]2)(CCHN)(H)2 +X8S C12 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +X8S C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +X8S C14 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +X8S C15 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +X8S C16 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +X8S C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +X8S C18 C(NCH)(OC)(O) +X8S C19 C(CH3)3(OC) +X8S C20 C(CCCO)(H)3 +X8S C21 C(CCCO)(H)3 +X8S C22 C(CCCO)(H)3 +X8S C23 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +X8S C24 C[6a](C[6a]C[6a]H)2(H){1|N<2>,2|C<3>} +X8S C25 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +X8S C26 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +X8S C27 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){2|H<1>,4|C<3>} +X8S C01 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +X8S C02 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|C<4>} +X8S C03 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|N<2>,2|H<1>} +X8S C04 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CHHN){1|C<3>,1|H<1>} +X8S C05 C(C[6a]C[6a]2)(NCH)(H)2 +X8S C06 C(CCHH)(NCH)(O) +X8S C07 C(CHHS)(CNO)(H)2 +X8S C08 C(CCHH)(SC)(H)2 +X8S C09 C(CCHN)(SC)(H)2 +X8S C28 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){2|H<1>,4|C<3>} +X8S C29 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X8S C30 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X8S C31 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X8S C32 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +X8S C33 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X8S C34 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +X8S C35 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X8S C36 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +X8S C37 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +X8S C38 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X8S C39 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<2>} +X8S C40 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|C<4>,2|H<1>,3|C<3>} +X8S C41 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CH3){1|H<1>,2|C<3>} +X8S C42 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +X8S C43 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +X8S C44 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|C<4>,2|H<1>,3|C<3>} +X8S C45 C(C[6a]C[6a]N[6a])(H)3 +X8S C46 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +X8S C47 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +X8S C48 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CH3){1|H<1>,2|C<3>} +X8S C49 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<2>} +X8S C50 C(C[6a]C[6a]N[6a])(H)3 +X8S N01 N[6a](C[6a]C[6a]H)2{1|C<3>,1|C<4>,1|H<1>} +X8S N02 N(CC[6a]HH)(CCO)(H) +X8S N03 N(CCCH)(COO)(H) +X8S N04 N[6a](C[6a]C[6a]2)2{2|H<1>,2|N<2>,3|C<3>} +X8S N05 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +X8S N06 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +X8S N07 N[6a](C[6a]C[6a]2)(C[6a]C[6a]C){1|N<2>,2|C<3>,2|H<1>} +X8S N08 N[6a](C[6a]C[6a]2)(C[6a]C[6a]C){1|N<2>,2|C<3>,2|H<1>} +X8S O01 O(CCN) +X8S O02 O(CNO) +X8S O03 O(CC3)(CNO) +X8S S01 S(CCHH)2 +X8S H1 H(CCCN) +X8S H2 H(CC[6a]CH) +X8S H3 H(CC[6a]CH) +X8S H4 H(C[6a]C[6a]2) +X8S H5 H(C[6a]C[6a]2) +X8S H6 H(C[6a]C[6a]2) +X8S H7 H(C[6a]C[6a]2) +X8S H8 H(C[6a]C[6a]2) +X8S H9 H(CCHH) +X8S H10 H(CCHH) +X8S H11 H(CCHH) +X8S H12 H(CCHH) +X8S H13 H(CCHH) +X8S H14 H(CCHH) +X8S H15 H(CCHH) +X8S H16 H(CCHH) +X8S H17 H(CCHH) +X8S H18 H(C[6a]C[6a]N[6a]) +X8S H19 H(C[6a]C[6a]2) +X8S H20 H(C[6a]C[6a]2) +X8S H21 H(C[6a]C[6a]2) +X8S H22 H(C[6a]C[6a]N[6a]) +X8S H23 H(C[6a]C[6a]2) +X8S H24 H(C[6a]C[6a]2) +X8S H25 H(CC[6a]HN) +X8S H26 H(CC[6a]HN) +X8S H27 H(CCCH) +X8S H28 H(CCCH) +X8S H29 H(CCHS) +X8S H30 H(CCHS) +X8S H31 H(CCHS) +X8S H32 H(CCHS) +X8S H33 H(C[6a]C[6a]2) +X8S H34 H(C[6a]C[6a]2) +X8S H35 H(C[6a]C[6a]N[6a]) +X8S H36 H(C[6a]C[6a]2) +X8S H37 H(C[6a]C[6a]2) +X8S H38 H(C[6a]C[6a]2) +X8S H39 H(C[6a]C[6a]2) +X8S H40 H(C[6a]C[6a]N[6a]) +X8S H41 H(C[6a]C[6a]2) +X8S H42 H(C[6a]C[6a]2) +X8S H43 H(C[6a]C[6a]2) +X8S H44 H(CC[6a]HH) +X8S H45 H(CC[6a]HH) +X8S H46 H(CC[6a]HH) +X8S H47 H(C[6a]C[6a]2) +X8S H48 H(C[6a]C[6a]2) +X8S H49 H(C[6a]C[6a]2) +X8S H50 H(CC[6a]HH) +X8S H51 H(CC[6a]HH) +X8S H52 H(CC[6a]HH) +X8S H53 H(NCC) +X8S H54 H(NCC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +X8S N06 RU01 SINGLE n 2.07 0.06 2.07 0.06 +X8S N08 RU01 SINGLE n 2.07 0.06 2.07 0.06 +X8S N01 RU01 SINGLE n 2.07 0.06 2.07 0.06 +X8S RU01 N04 SINGLE n 2.07 0.06 2.07 0.06 +X8S RU01 N07 SINGLE n 2.07 0.06 2.07 0.06 +X8S RU01 N05 SINGLE n 2.07 0.06 2.07 0.06 +X8S C35 C37 DOUBLE y 1.373 0.0140 1.373 0.0140 +X8S C35 C38 SINGLE y 1.376 0.0147 1.376 0.0147 +X8S C36 C37 SINGLE y 1.379 0.0146 1.379 0.0146 +X8S C48 C50 SINGLE n 1.500 0.0100 1.500 0.0100 +X8S C38 N06 DOUBLE y 1.341 0.0174 1.341 0.0174 +X8S C46 C48 DOUBLE y 1.390 0.0100 1.390 0.0100 +X8S C46 C49 SINGLE y 1.381 0.0125 1.381 0.0125 +X8S C48 N08 SINGLE y 1.342 0.0100 1.342 0.0100 +X8S C29 C36 DOUBLE y 1.384 0.0155 1.384 0.0155 +X8S C01 C02 DOUBLE y 1.371 0.0187 1.371 0.0187 +X8S C02 C03 SINGLE y 1.378 0.0184 1.378 0.0184 +X8S C47 C49 DOUBLE y 1.379 0.0100 1.379 0.0100 +X8S C29 N06 SINGLE y 1.344 0.0153 1.344 0.0153 +X8S C01 N01 SINGLE y 1.337 0.0200 1.337 0.0200 +X8S C03 C04 DOUBLE y 1.379 0.0157 1.379 0.0157 +X8S C44 N08 DOUBLE y 1.345 0.0100 1.345 0.0100 +X8S C27 C29 SINGLE n 1.487 0.0100 1.487 0.0100 +X8S C23 N01 DOUBLE y 1.342 0.0145 1.342 0.0145 +X8S C23 C04 SINGLE y 1.377 0.0188 1.377 0.0188 +X8S C04 C05 SINGLE n 1.510 0.0100 1.510 0.0100 +X8S C44 C47 SINGLE y 1.387 0.0108 1.387 0.0108 +X8S C40 C44 SINGLE n 1.489 0.0100 1.489 0.0100 +X8S C19 C20 SINGLE n 1.512 0.0126 1.512 0.0126 +X8S C05 N02 SINGLE n 1.457 0.0115 1.457 0.0115 +X8S C26 C27 SINGLE y 1.392 0.0130 1.392 0.0130 +X8S C27 N04 DOUBLE y 1.341 0.0100 1.341 0.0100 +X8S C19 C22 SINGLE n 1.512 0.0126 1.512 0.0126 +X8S C24 C26 DOUBLE y 1.377 0.0122 1.377 0.0122 +X8S C06 O01 DOUBLE n 1.234 0.0183 1.234 0.0183 +X8S C28 N04 SINGLE y 1.341 0.0100 1.341 0.0100 +X8S C40 N07 DOUBLE y 1.345 0.0100 1.345 0.0100 +X8S C40 C43 SINGLE y 1.387 0.0108 1.387 0.0108 +X8S C19 C21 SINGLE n 1.512 0.0126 1.512 0.0126 +X8S C19 O03 SINGLE n 1.477 0.0106 1.477 0.0106 +X8S C41 N07 SINGLE y 1.342 0.0100 1.342 0.0100 +X8S C06 N02 SINGLE n 1.330 0.0100 1.330 0.0100 +X8S C39 C43 DOUBLE y 1.379 0.0100 1.379 0.0100 +X8S C06 C07 SINGLE n 1.512 0.0100 1.512 0.0100 +X8S C33 N05 SINGLE y 1.341 0.0174 1.341 0.0174 +X8S C30 N05 DOUBLE y 1.344 0.0153 1.344 0.0153 +X8S C24 C25 SINGLE y 1.377 0.0122 1.377 0.0122 +X8S C28 C30 SINGLE n 1.487 0.0100 1.487 0.0100 +X8S C25 C28 DOUBLE y 1.392 0.0130 1.392 0.0130 +X8S C41 C45 SINGLE n 1.500 0.0100 1.500 0.0100 +X8S C41 C42 DOUBLE y 1.390 0.0100 1.390 0.0100 +X8S C18 O03 SINGLE n 1.341 0.0114 1.341 0.0114 +X8S C31 C33 DOUBLE y 1.376 0.0147 1.376 0.0147 +X8S C30 C32 SINGLE y 1.384 0.0155 1.384 0.0155 +X8S C39 C42 SINGLE y 1.381 0.0125 1.381 0.0125 +X8S C07 C08 SINGLE n 1.520 0.0159 1.520 0.0159 +X8S C08 S01 SINGLE n 1.812 0.0155 1.812 0.0155 +X8S C18 N03 SINGLE n 1.345 0.0135 1.345 0.0135 +X8S C18 O02 DOUBLE n 1.217 0.0100 1.217 0.0100 +X8S C09 S01 SINGLE n 1.811 0.0138 1.811 0.0138 +X8S C31 C34 SINGLE y 1.373 0.0140 1.373 0.0140 +X8S C32 C34 DOUBLE y 1.379 0.0146 1.379 0.0146 +X8S C10 N03 SINGLE n 1.458 0.0100 1.458 0.0100 +X8S C10 C09 SINGLE n 1.523 0.0100 1.523 0.0100 +X8S C10 C11 SINGLE n 1.534 0.0108 1.534 0.0108 +X8S C16 C17 DOUBLE y 1.386 0.0131 1.386 0.0131 +X8S C12 C17 SINGLE y 1.390 0.0116 1.390 0.0116 +X8S C15 C16 SINGLE y 1.375 0.0155 1.375 0.0155 +X8S C11 C12 SINGLE n 1.523 0.0100 1.523 0.0100 +X8S C12 C13 DOUBLE y 1.390 0.0116 1.390 0.0116 +X8S C14 C15 DOUBLE y 1.376 0.0151 1.376 0.0151 +X8S C13 C14 SINGLE y 1.386 0.0131 1.386 0.0131 +X8S C10 H1 SINGLE n 1.092 0.0100 0.981 0.0200 +X8S C11 H2 SINGLE n 1.092 0.0100 0.983 0.0163 +X8S C11 H3 SINGLE n 1.092 0.0100 0.983 0.0163 +X8S C13 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +X8S C14 H5 SINGLE n 1.085 0.0150 0.944 0.0180 +X8S C15 H6 SINGLE n 1.085 0.0150 0.944 0.0170 +X8S C16 H7 SINGLE n 1.085 0.0150 0.944 0.0180 +X8S C17 H8 SINGLE n 1.085 0.0150 0.944 0.0143 +X8S C20 H9 SINGLE n 1.092 0.0100 0.972 0.0176 +X8S C20 H10 SINGLE n 1.092 0.0100 0.972 0.0176 +X8S C20 H11 SINGLE n 1.092 0.0100 0.972 0.0176 +X8S C21 H12 SINGLE n 1.092 0.0100 0.972 0.0176 +X8S C21 H13 SINGLE n 1.092 0.0100 0.972 0.0176 +X8S C21 H14 SINGLE n 1.092 0.0100 0.972 0.0176 +X8S C22 H15 SINGLE n 1.092 0.0100 0.972 0.0176 +X8S C22 H16 SINGLE n 1.092 0.0100 0.972 0.0176 +X8S C22 H17 SINGLE n 1.092 0.0100 0.972 0.0176 +X8S C23 H18 SINGLE n 1.085 0.0150 0.947 0.0200 +X8S C24 H19 SINGLE n 1.085 0.0150 0.945 0.0199 +X8S C25 H20 SINGLE n 1.085 0.0150 0.944 0.0200 +X8S C26 H21 SINGLE n 1.085 0.0150 0.944 0.0200 +X8S C01 H22 SINGLE n 1.085 0.0150 0.942 0.0182 +X8S C02 H23 SINGLE n 1.085 0.0150 0.943 0.0128 +X8S C03 H24 SINGLE n 1.085 0.0150 0.944 0.0143 +X8S C05 H25 SINGLE n 1.092 0.0100 0.981 0.0141 +X8S C05 H26 SINGLE n 1.092 0.0100 0.981 0.0141 +X8S C07 H27 SINGLE n 1.092 0.0100 0.981 0.0172 +X8S C07 H28 SINGLE n 1.092 0.0100 0.981 0.0172 +X8S C08 H29 SINGLE n 1.092 0.0100 0.983 0.0118 +X8S C08 H30 SINGLE n 1.092 0.0100 0.983 0.0118 +X8S C09 H31 SINGLE n 1.092 0.0100 0.980 0.0104 +X8S C09 H32 SINGLE n 1.092 0.0100 0.980 0.0104 +X8S C31 H33 SINGLE n 1.085 0.0150 0.943 0.0187 +X8S C32 H34 SINGLE n 1.085 0.0150 0.944 0.0200 +X8S C33 H35 SINGLE n 1.085 0.0150 0.944 0.0200 +X8S C34 H36 SINGLE n 1.085 0.0150 0.943 0.0195 +X8S C35 H37 SINGLE n 1.085 0.0150 0.943 0.0187 +X8S C36 H38 SINGLE n 1.085 0.0150 0.944 0.0200 +X8S C37 H39 SINGLE n 1.085 0.0150 0.943 0.0195 +X8S C38 H40 SINGLE n 1.085 0.0150 0.944 0.0200 +X8S C39 H41 SINGLE n 1.085 0.0150 0.946 0.0200 +X8S C42 H42 SINGLE n 1.085 0.0150 0.931 0.0200 +X8S C43 H43 SINGLE n 1.085 0.0150 0.944 0.0200 +X8S C45 H44 SINGLE n 1.092 0.0100 0.969 0.0191 +X8S C45 H45 SINGLE n 1.092 0.0100 0.969 0.0191 +X8S C45 H46 SINGLE n 1.092 0.0100 0.969 0.0191 +X8S C46 H47 SINGLE n 1.085 0.0150 0.931 0.0200 +X8S C47 H48 SINGLE n 1.085 0.0150 0.944 0.0200 +X8S C49 H49 SINGLE n 1.085 0.0150 0.946 0.0200 +X8S C50 H50 SINGLE n 1.092 0.0100 0.969 0.0191 +X8S C50 H51 SINGLE n 1.092 0.0100 0.969 0.0191 +X8S C50 H52 SINGLE n 1.092 0.0100 0.969 0.0191 +X8S N02 H53 SINGLE n 1.013 0.0120 0.885 0.0200 +X8S N03 H54 SINGLE n 1.013 0.0120 0.860 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +X8S RU01 N06 C38 121.2895 5.0 +X8S RU01 N06 C29 121.2895 5.0 +X8S RU01 N08 C48 120.8245 5.0 +X8S RU01 N08 C44 120.8245 5.0 +X8S RU01 N01 C01 121.4390 5.0 +X8S RU01 N01 C23 121.4390 5.0 +X8S RU01 N04 C27 121.1160 5.0 +X8S RU01 N04 C28 121.1160 5.0 +X8S RU01 N07 C40 120.8245 5.0 +X8S RU01 N07 C41 120.8245 5.0 +X8S RU01 N05 C33 121.2895 5.0 +X8S RU01 N05 C30 121.2895 5.0 +X8S N03 C10 C09 109.297 2.33 +X8S N03 C10 C11 110.374 1.50 +X8S N03 C10 H1 108.053 1.50 +X8S C09 C10 C11 110.213 1.75 +X8S C09 C10 H1 107.978 1.53 +X8S C11 C10 H1 107.871 1.50 +X8S C10 C11 C12 113.831 2.16 +X8S C10 C11 H2 109.066 1.50 +X8S C10 C11 H3 109.066 1.50 +X8S C12 C11 H2 108.859 1.50 +X8S C12 C11 H3 108.859 1.50 +X8S H2 C11 H3 107.843 2.16 +X8S C17 C12 C11 120.965 1.50 +X8S C17 C12 C13 118.071 1.50 +X8S C11 C12 C13 120.965 1.50 +X8S C12 C13 C14 120.673 1.50 +X8S C12 C13 H4 119.564 1.50 +X8S C14 C13 H4 119.763 1.50 +X8S C15 C14 C13 120.297 1.50 +X8S C15 C14 H5 119.907 1.50 +X8S C13 C14 H5 119.796 1.50 +X8S C16 C15 C14 119.995 1.50 +X8S C16 C15 H6 120.000 1.50 +X8S C14 C15 H6 120.000 1.50 +X8S C17 C16 C15 120.297 1.50 +X8S C17 C16 H7 119.796 1.50 +X8S C15 C16 H7 119.907 1.50 +X8S C16 C17 C12 120.673 1.50 +X8S C16 C17 H8 119.763 1.50 +X8S C12 C17 H8 119.564 1.50 +X8S O03 C18 N03 109.945 1.50 +X8S O03 C18 O02 125.546 1.50 +X8S N03 C18 O02 124.509 1.50 +X8S C20 C19 C22 111.556 1.74 +X8S C20 C19 C21 111.556 1.74 +X8S C20 C19 O03 107.310 3.00 +X8S C22 C19 C21 111.556 1.74 +X8S C22 C19 O03 107.310 3.00 +X8S C21 C19 O03 107.310 3.00 +X8S C19 C20 H9 109.498 1.50 +X8S C19 C20 H10 109.498 1.50 +X8S C19 C20 H11 109.498 1.50 +X8S H9 C20 H10 109.423 1.92 +X8S H9 C20 H11 109.423 1.92 +X8S H10 C20 H11 109.423 1.92 +X8S C19 C21 H12 109.498 1.50 +X8S C19 C21 H13 109.498 1.50 +X8S C19 C21 H14 109.498 1.50 +X8S H12 C21 H13 109.423 1.92 +X8S H12 C21 H14 109.423 1.92 +X8S H13 C21 H14 109.423 1.92 +X8S C19 C22 H15 109.498 1.50 +X8S C19 C22 H16 109.498 1.50 +X8S C19 C22 H17 109.498 1.50 +X8S H15 C22 H16 109.423 1.92 +X8S H15 C22 H17 109.423 1.92 +X8S H16 C22 H17 109.423 1.92 +X8S N01 C23 C04 124.237 1.64 +X8S N01 C23 H18 117.877 1.50 +X8S C04 C23 H18 117.886 1.50 +X8S C26 C24 C25 119.500 1.50 +X8S C26 C24 H19 120.250 1.50 +X8S C25 C24 H19 120.250 1.50 +X8S C24 C25 C28 118.988 1.50 +X8S C24 C25 H20 120.609 1.50 +X8S C28 C25 H20 120.403 1.50 +X8S C27 C26 C24 118.988 1.50 +X8S C27 C26 H21 120.403 1.50 +X8S C24 C26 H21 120.609 1.50 +X8S C29 C27 C26 121.351 1.50 +X8S C29 C27 N04 116.279 1.50 +X8S C26 C27 N04 122.378 1.50 +X8S C02 C01 N01 123.023 2.84 +X8S C02 C01 H22 118.702 1.50 +X8S N01 C01 H22 118.275 1.50 +X8S C01 C02 C03 118.610 1.50 +X8S C01 C02 H23 120.683 1.50 +X8S C03 C02 H23 120.714 1.50 +X8S C02 C03 C04 119.889 3.00 +X8S C02 C03 H24 120.166 1.50 +X8S C04 C03 H24 119.945 1.50 +X8S C03 C04 C23 117.112 1.50 +X8S C03 C04 C05 122.108 1.50 +X8S C23 C04 C05 120.780 1.50 +X8S C04 C05 N02 113.441 1.50 +X8S C04 C05 H25 108.985 1.50 +X8S C04 C05 H26 108.985 1.50 +X8S N02 C05 H25 108.941 1.50 +X8S N02 C05 H26 108.941 1.50 +X8S H25 C05 H26 107.905 1.50 +X8S O01 C06 N02 122.644 1.50 +X8S O01 C06 C07 121.099 1.50 +X8S N02 C06 C07 116.257 2.17 +X8S C06 C07 C08 112.601 2.12 +X8S C06 C07 H27 109.085 1.50 +X8S C06 C07 H28 109.085 1.50 +X8S C08 C07 H27 109.166 1.50 +X8S C08 C07 H28 109.166 1.50 +X8S H27 C07 H28 106.957 3.00 +X8S C07 C08 S01 113.373 3.00 +X8S C07 C08 H29 108.964 1.50 +X8S C07 C08 H30 108.964 1.50 +X8S S01 C08 H29 108.845 1.50 +X8S S01 C08 H30 108.845 1.50 +X8S H29 C08 H30 107.881 1.50 +X8S S01 C09 C10 114.696 3.00 +X8S S01 C09 H31 108.158 1.50 +X8S S01 C09 H32 108.158 1.50 +X8S C10 C09 H31 109.317 1.50 +X8S C10 C09 H32 109.317 1.50 +X8S H31 C09 H32 107.737 1.50 +X8S N04 C28 C30 116.271 1.50 +X8S N04 C28 C25 122.378 1.50 +X8S C30 C28 C25 121.360 1.50 +X8S C36 C29 N06 122.085 1.50 +X8S C36 C29 C27 121.334 1.50 +X8S N06 C29 C27 116.581 1.50 +X8S N05 C30 C28 116.581 1.50 +X8S N05 C30 C32 122.085 1.50 +X8S C28 C30 C32 121.334 1.50 +X8S C33 C31 C34 118.494 1.50 +X8S C33 C31 H33 120.683 1.50 +X8S C34 C31 H33 120.818 1.50 +X8S C30 C32 C34 119.060 1.50 +X8S C30 C32 H34 120.367 1.50 +X8S C34 C32 H34 120.573 1.50 +X8S N05 C33 C31 123.665 1.50 +X8S N05 C33 H35 117.868 1.86 +X8S C31 C33 H35 118.470 1.50 +X8S C31 C34 C32 119.277 1.50 +X8S C31 C34 H36 120.455 1.50 +X8S C32 C34 H36 120.268 1.50 +X8S C37 C35 C38 118.494 1.50 +X8S C37 C35 H37 120.818 1.50 +X8S C38 C35 H37 120.683 1.50 +X8S C37 C36 C29 119.060 1.50 +X8S C37 C36 H38 120.573 1.50 +X8S C29 C36 H38 120.367 1.50 +X8S C35 C37 C36 119.277 1.50 +X8S C35 C37 H39 120.455 1.50 +X8S C36 C37 H39 120.268 1.50 +X8S C35 C38 N06 123.665 1.50 +X8S C35 C38 H40 118.470 1.50 +X8S N06 C38 H40 117.868 1.86 +X8S C43 C39 C42 119.398 1.50 +X8S C43 C39 H41 120.223 1.50 +X8S C42 C39 H41 120.379 1.50 +X8S C44 C40 N07 116.187 1.50 +X8S C44 C40 C43 121.627 1.50 +X8S N07 C40 C43 122.186 1.50 +X8S N07 C41 C45 116.441 1.50 +X8S N07 C41 C42 121.666 1.50 +X8S C45 C41 C42 121.897 1.50 +X8S C41 C42 C39 119.370 1.50 +X8S C41 C42 H42 120.053 1.50 +X8S C39 C42 H42 120.577 1.50 +X8S C40 C43 C39 119.030 1.50 +X8S C40 C43 H43 120.382 1.50 +X8S C39 C43 H43 120.588 1.50 +X8S N08 C44 C47 122.186 1.50 +X8S N08 C44 C40 116.187 1.50 +X8S C47 C44 C40 121.627 1.50 +X8S C41 C45 H44 109.559 1.50 +X8S C41 C45 H45 109.559 1.50 +X8S C41 C45 H46 109.559 1.50 +X8S H44 C45 H45 109.327 3.00 +X8S H44 C45 H46 109.327 3.00 +X8S H45 C45 H46 109.327 3.00 +X8S C48 C46 C49 119.370 1.50 +X8S C48 C46 H47 120.053 1.50 +X8S C49 C46 H47 120.577 1.50 +X8S C49 C47 C44 119.030 1.50 +X8S C49 C47 H48 120.588 1.50 +X8S C44 C47 H48 120.382 1.50 +X8S C50 C48 C46 121.893 1.50 +X8S C50 C48 N08 116.445 1.50 +X8S C46 C48 N08 121.666 1.50 +X8S C46 C49 C47 119.398 1.50 +X8S C46 C49 H49 120.379 1.50 +X8S C47 C49 H49 120.223 1.50 +X8S C48 C50 H50 109.559 1.50 +X8S C48 C50 H51 109.559 1.50 +X8S C48 C50 H52 109.559 1.50 +X8S H50 C50 H51 109.327 3.00 +X8S H50 C50 H52 109.327 3.00 +X8S H51 C50 H52 109.327 3.00 +X8S C01 N01 C23 117.122 1.50 +X8S C05 N02 C06 122.965 2.13 +X8S C05 N02 H53 118.591 3.00 +X8S C06 N02 H53 118.443 2.87 +X8S C18 N03 C10 122.729 2.04 +X8S C18 N03 H54 119.411 3.00 +X8S C10 N03 H54 117.860 3.00 +X8S C27 N04 C28 117.768 1.50 +X8S C33 N05 C30 117.421 1.50 +X8S C38 N06 C29 117.421 1.50 +X8S C40 N07 C41 118.351 1.50 +X8S C48 N08 C44 118.351 1.50 +X8S C19 O03 C18 120.869 1.50 +X8S C08 S01 C09 102.047 3.00 +X8S N06 RU01 N08 90.0 2.69 +X8S N06 RU01 N01 90.0 2.69 +X8S N06 RU01 N04 90.0 2.69 +X8S N06 RU01 N07 90.0 2.69 +X8S N06 RU01 N05 180.0 3.12 +X8S N08 RU01 N01 90.0 2.69 +X8S N08 RU01 N04 180.0 3.12 +X8S N08 RU01 N07 90.0 2.69 +X8S N08 RU01 N05 90.0 2.69 +X8S N01 RU01 N04 90.0 2.69 +X8S N01 RU01 N07 180.0 3.12 +X8S N01 RU01 N05 90.0 2.69 +X8S N04 RU01 N07 90.0 2.69 +X8S N04 RU01 N05 90.0 2.69 +X8S N07 RU01 N05 90.0 2.69 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +X8S sp3_sp3_1 N03 C10 C11 C12 180.000 10.0 3 +X8S sp3_sp3_2 S01 C09 C10 N03 180.000 10.0 3 +X8S sp2_sp3_1 C18 N03 C10 C09 0.000 20.0 6 +X8S const_0 C05 C04 C23 N01 180.000 0.0 1 +X8S const_1 C04 C23 N01 C01 0.000 0.0 1 +X8S const_2 C26 C24 C25 C28 0.000 0.0 1 +X8S const_3 C25 C24 C26 C27 0.000 0.0 1 +X8S const_4 C24 C25 C28 N04 0.000 0.0 1 +X8S const_5 C24 C26 C27 C29 180.000 0.0 1 +X8S sp2_sp2_1 C26 C27 C29 C36 180.000 5.0 2 +X8S const_6 C29 C27 N04 C28 180.000 0.0 1 +X8S const_7 N01 C01 C02 C03 0.000 0.0 1 +X8S const_8 C02 C01 N01 C23 0.000 0.0 1 +X8S const_9 C01 C02 C03 C04 0.000 0.0 1 +X8S sp2_sp3_2 C17 C12 C11 C10 -90.000 20.0 6 +X8S const_10 C02 C03 C04 C05 180.000 0.0 1 +X8S sp2_sp3_3 C03 C04 C05 N02 -90.000 20.0 6 +X8S sp2_sp3_4 C06 N02 C05 C04 120.000 20.0 6 +X8S sp2_sp3_5 O01 C06 C07 C08 120.000 20.0 6 +X8S sp2_sp2_2 O01 C06 N02 C05 0.000 5.0 2 +X8S sp3_sp3_3 C06 C07 C08 S01 180.000 10.0 3 +X8S sp3_sp3_4 C07 C08 S01 C09 180.000 10.0 3 +X8S sp3_sp3_5 C10 C09 S01 C08 180.000 10.0 3 +X8S sp2_sp2_3 N04 C28 C30 N05 180.000 5.0 2 +X8S const_11 C30 C28 N04 C27 180.000 0.0 1 +X8S const_12 N06 C29 C36 C37 0.000 0.0 1 +X8S const_13 C36 C29 N06 C38 0.000 0.0 1 +X8S const_14 N05 C30 C32 C34 0.000 0.0 1 +X8S const_15 C28 C30 N05 C33 180.000 0.0 1 +X8S const_16 C11 C12 C13 C14 180.000 0.0 1 +X8S const_17 C11 C12 C17 C16 180.000 0.0 1 +X8S const_18 C34 C31 C33 N05 0.000 0.0 1 +X8S const_19 C33 C31 C34 C32 0.000 0.0 1 +X8S const_20 C30 C32 C34 C31 0.000 0.0 1 +X8S const_21 C31 C33 N05 C30 0.000 0.0 1 +X8S const_22 C38 C35 C37 C36 0.000 0.0 1 +X8S const_23 C37 C35 C38 N06 0.000 0.0 1 +X8S const_24 C29 C36 C37 C35 0.000 0.0 1 +X8S const_25 C35 C38 N06 C29 0.000 0.0 1 +X8S const_26 C43 C39 C42 C41 0.000 0.0 1 +X8S const_27 C42 C39 C43 C40 0.000 0.0 1 +X8S const_28 C44 C40 C43 C39 180.000 0.0 1 +X8S sp2_sp2_4 N07 C40 C44 N08 180.000 5.0 2 +X8S const_29 C44 C40 N07 C41 180.000 0.0 1 +X8S const_30 C12 C13 C14 C15 0.000 0.0 1 +X8S const_31 C45 C41 C42 C39 180.000 0.0 1 +X8S sp2_sp3_6 N07 C41 C45 H44 150.000 20.0 6 +X8S const_32 C45 C41 N07 C40 180.000 0.0 1 +X8S const_33 N08 C44 C47 C49 0.000 0.0 1 +X8S const_34 C47 C44 N08 C48 0.000 0.0 1 +X8S const_35 C49 C46 C48 C50 180.000 0.0 1 +X8S const_36 C48 C46 C49 C47 0.000 0.0 1 +X8S const_37 C44 C47 C49 C46 0.000 0.0 1 +X8S sp2_sp3_7 C46 C48 C50 H50 150.000 20.0 6 +X8S const_38 C50 C48 N08 C44 180.000 0.0 1 +X8S const_39 C13 C14 C15 C16 0.000 0.0 1 +X8S const_40 C14 C15 C16 C17 0.000 0.0 1 +X8S const_41 C15 C16 C17 C12 0.000 0.0 1 +X8S sp2_sp2_5 O03 C18 N03 C10 180.000 5.0 2 +X8S sp2_sp2_6 N03 C18 O03 C19 180.000 5.0 2 +X8S sp3_sp3_6 C22 C19 C20 H9 60.000 10.0 3 +X8S sp3_sp3_7 C20 C19 C21 H12 60.000 10.0 3 +X8S sp3_sp3_8 C20 C19 C22 H15 180.000 10.0 3 +X8S sp2_sp3_8 C20 C19 O03 C18 180.000 20.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +X8S chir_1 C10 N03 C09 C11 negative +X8S chir_2 C19 O03 C20 C22 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +X8S plan-12 RU01 0.060 +X8S plan-12 N06 0.060 +X8S plan-12 C38 0.060 +X8S plan-12 C29 0.060 +X8S plan-13 RU01 0.060 +X8S plan-13 N08 0.060 +X8S plan-13 C48 0.060 +X8S plan-13 C44 0.060 +X8S plan-14 RU01 0.060 +X8S plan-14 N01 0.060 +X8S plan-14 C01 0.060 +X8S plan-14 C23 0.060 +X8S plan-15 RU01 0.060 +X8S plan-15 N04 0.060 +X8S plan-15 C27 0.060 +X8S plan-15 C28 0.060 +X8S plan-16 RU01 0.060 +X8S plan-16 N07 0.060 +X8S plan-16 C40 0.060 +X8S plan-16 C41 0.060 +X8S plan-17 RU01 0.060 +X8S plan-17 N05 0.060 +X8S plan-17 C33 0.060 +X8S plan-17 C30 0.060 +X8S plan-1 C01 0.020 +X8S plan-1 C02 0.020 +X8S plan-1 C03 0.020 +X8S plan-1 C04 0.020 +X8S plan-1 C05 0.020 +X8S plan-1 C23 0.020 +X8S plan-1 H18 0.020 +X8S plan-1 H22 0.020 +X8S plan-1 H23 0.020 +X8S plan-1 H24 0.020 +X8S plan-1 N01 0.020 +X8S plan-2 C24 0.020 +X8S plan-2 C25 0.020 +X8S plan-2 C26 0.020 +X8S plan-2 C27 0.020 +X8S plan-2 C28 0.020 +X8S plan-2 C29 0.020 +X8S plan-2 C30 0.020 +X8S plan-2 H19 0.020 +X8S plan-2 H20 0.020 +X8S plan-2 H21 0.020 +X8S plan-2 N04 0.020 +X8S plan-3 C27 0.020 +X8S plan-3 C29 0.020 +X8S plan-3 C35 0.020 +X8S plan-3 C36 0.020 +X8S plan-3 C37 0.020 +X8S plan-3 C38 0.020 +X8S plan-3 H37 0.020 +X8S plan-3 H38 0.020 +X8S plan-3 H39 0.020 +X8S plan-3 H40 0.020 +X8S plan-3 N06 0.020 +X8S plan-4 C28 0.020 +X8S plan-4 C30 0.020 +X8S plan-4 C31 0.020 +X8S plan-4 C32 0.020 +X8S plan-4 C33 0.020 +X8S plan-4 C34 0.020 +X8S plan-4 H33 0.020 +X8S plan-4 H34 0.020 +X8S plan-4 H35 0.020 +X8S plan-4 H36 0.020 +X8S plan-4 N05 0.020 +X8S plan-5 C11 0.020 +X8S plan-5 C12 0.020 +X8S plan-5 C13 0.020 +X8S plan-5 C14 0.020 +X8S plan-5 C15 0.020 +X8S plan-5 C16 0.020 +X8S plan-5 C17 0.020 +X8S plan-5 H4 0.020 +X8S plan-5 H5 0.020 +X8S plan-5 H6 0.020 +X8S plan-5 H7 0.020 +X8S plan-5 H8 0.020 +X8S plan-6 C39 0.020 +X8S plan-6 C40 0.020 +X8S plan-6 C41 0.020 +X8S plan-6 C42 0.020 +X8S plan-6 C43 0.020 +X8S plan-6 C44 0.020 +X8S plan-6 C45 0.020 +X8S plan-6 H41 0.020 +X8S plan-6 H42 0.020 +X8S plan-6 H43 0.020 +X8S plan-6 N07 0.020 +X8S plan-7 C40 0.020 +X8S plan-7 C44 0.020 +X8S plan-7 C46 0.020 +X8S plan-7 C47 0.020 +X8S plan-7 C48 0.020 +X8S plan-7 C49 0.020 +X8S plan-7 C50 0.020 +X8S plan-7 H47 0.020 +X8S plan-7 H48 0.020 +X8S plan-7 H49 0.020 +X8S plan-7 N08 0.020 +X8S plan-8 C18 0.020 +X8S plan-8 N03 0.020 +X8S plan-8 O02 0.020 +X8S plan-8 O03 0.020 +X8S plan-9 C06 0.020 +X8S plan-9 C07 0.020 +X8S plan-9 N02 0.020 +X8S plan-9 O01 0.020 +X8S plan-10 C05 0.020 +X8S plan-10 C06 0.020 +X8S plan-10 H53 0.020 +X8S plan-10 N02 0.020 +X8S plan-11 C10 0.020 +X8S plan-11 C18 0.020 +X8S plan-11 H54 0.020 +X8S plan-11 N03 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +X8S ring-1 C23 YES +X8S ring-1 C01 YES +X8S ring-1 C02 YES +X8S ring-1 C03 YES +X8S ring-1 C04 YES +X8S ring-1 N01 YES +X8S ring-2 C24 YES +X8S ring-2 C25 YES +X8S ring-2 C26 YES +X8S ring-2 C27 YES +X8S ring-2 C28 YES +X8S ring-2 N04 YES +X8S ring-3 C29 YES +X8S ring-3 C35 YES +X8S ring-3 C36 YES +X8S ring-3 C37 YES +X8S ring-3 C38 YES +X8S ring-3 N06 YES +X8S ring-4 C30 YES +X8S ring-4 C31 YES +X8S ring-4 C32 YES +X8S ring-4 C33 YES +X8S ring-4 C34 YES +X8S ring-4 N05 YES +X8S ring-5 C12 YES +X8S ring-5 C13 YES +X8S ring-5 C14 YES +X8S ring-5 C15 YES +X8S ring-5 C16 YES +X8S ring-5 C17 YES +X8S ring-6 C39 YES +X8S ring-6 C40 YES +X8S ring-6 C41 YES +X8S ring-6 C42 YES +X8S ring-6 C43 YES +X8S ring-6 N07 YES +X8S ring-7 C44 YES +X8S ring-7 C46 YES +X8S ring-7 C47 YES +X8S ring-7 C48 YES +X8S ring-7 C49 YES +X8S ring-7 N08 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +X8S acedrg 311 'dictionary generator' +X8S 'acedrg_database' 12 'data source' +X8S rdkit 2019.09.1 'Chemoinformatics tool' +X8S servalcat 0.4.93 'optimization tool' +X8S metalCoord 0.1.63 'metal coordination analysis' diff --git a/x/XAX.cif b/x/XAX.cif new file mode 100644 index 000000000..d354b8479 --- /dev/null +++ b/x/XAX.cif @@ -0,0 +1,357 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +XAX XAX . NON-POLYMER 38 27 . + +data_comp_XAX +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +XAX MO MO MO MO 7.00 10.377 -13.059 20.450 +XAX P P P P 0 5.376 -11.203 15.131 +XAX N1 N1 N NRD6 0 8.847 -4.905 17.620 +XAX O1 O1 O O -1 10.016 -14.679 20.513 +XAX C2 C2 C CR6 0 8.529 -4.055 18.600 +XAX N2 N2 N NH2 0 8.164 -2.814 18.288 +XAX O2 O2 O O -1 9.105 -12.683 21.453 +XAX N3 N3 N NR16 0 8.568 -4.396 19.923 +XAX S3 S3 S S -2 11.747 -13.294 22.370 +XAX C4 C4 C CR6 0 8.930 -5.667 20.356 +XAX O4 O4 O O 0 8.954 -5.916 21.557 +XAX N5 N5 N NR16 0 9.662 -7.895 19.586 +XAX C6 C6 C CH1 0 10.222 -8.788 18.571 +XAX C7 C7 C CH1 0 9.710 -8.444 17.139 +XAX N8 N8 N NR16 0 9.518 -7.013 16.943 +XAX C9 C9 C CR66 0 9.283 -6.591 19.305 +XAX "C1'" C1' C CR6 0 9.973 -10.255 18.934 +XAX "S1'" S1' S S1 -1 10.825 -10.849 20.248 +XAX C10 C10 C CR66 0 9.200 -6.169 17.963 +XAX O1P O1P O OP -1 4.423 -12.115 15.891 +XAX "C2'" C2' C CR6 0 9.147 -11.054 18.219 +XAX "S2'" S2' S S1 -1 9.108 -12.697 18.577 +XAX O2P O2P O O 0 6.537 -11.958 14.499 +XAX "C3'" C3' C CH1 0 8.276 -10.506 17.100 +XAX "O3'" O3' O O2 0 8.453 -9.092 16.871 +XAX O3P O3P O OP -1 4.653 -10.318 14.127 +XAX "C4'" C4' C CH2 0 6.777 -10.677 17.350 +XAX "O4'" O4' O O2 0 6.015 -10.180 16.218 +XAX HN2 HN2 H H 0 8.133 -2.562 17.447 +XAX HN2A HN2A H H 0 7.950 -2.240 18.917 +XAX HO2 HO2 H H 0 8.361 -13.041 21.188 +XAX HN3 HN3 H H 0 8.353 -3.793 20.527 +XAX HN5 HN5 H H 0 9.562 -8.182 20.402 +XAX H6 H6 H H 0 11.203 -8.651 18.555 +XAX H7 H7 H H 0 10.376 -8.753 16.477 +XAX HN8 HN8 H H 0 9.614 -6.673 16.132 +XAX "H3'" H3' H H 0 8.511 -11.001 16.271 +XAX "H4'" H4' H H 0 6.529 -10.183 18.163 +XAX "H4'A" H4'A H H 0 6.577 -11.626 17.500 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +XAX P P(OC)(O)3 +XAX N1 N[6a](C[6,6a]C[6,6a]N[6])(C[6a]N[6a]N){1|C<3>,1|C<4>,1|N<3>,2|H<1>} +XAX O1 O +XAX C2 C[6a](N[6a]C[6,6a])(N[6a]C[6a]H)(NHH){1|C<3>,1|N<3>,1|O<1>} +XAX N2 N(C[6a]N[6a]2)(H)2 +XAX O2 O(H) +XAX N3 N[6a](C[6a]C[6,6a]O)(C[6a]N[6a]N)(H){1|C<3>,1|N<3>} +XAX S3 S +XAX C4 C[6a](C[6,6a]C[6,6a]N[6])(N[6a]C[6a]H)(O){1|C<4>,1|H<1>,1|N<2>,2|N<3>} +XAX O4 O(C[6a]C[6,6a]N[6a]) +XAX N5 N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(H){1|C<3>,1|H<1>,1|N<2>,1|O<1>,1|O<2>,1|S<1>,2|N<3>} +XAX C6 C[6,6](C[6,6]N[6]O[6]H)(N[6]C[6,6a]H)(C[6]C[6]S)(H){1|C<4>,1|H<1>,1|S<1>,2|C<3>} +XAX C7 C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a]H)(O[6]C[6])(H){1|C<4>,1|N<2>,1|S<1>,2|C<3>,2|H<1>} +XAX N8 N[6](C[6,6a]C[6,6a]N[6a])(C[6,6]C[6,6]O[6]H)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>} +XAX C9 C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]O)(N[6]C[6,6]H){1|C<4>,2|C<3>,3|H<1>} +XAX "C1'" C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]S)(S){1|C<3>,1|C<4>,1|N<3>,1|O<2>,3|H<1>} +XAX "S1'" S(C[6]C[6,6]C[6]) +XAX C10 C[6,6a](C[6,6a]C[6a]N[6])(N[6]C[6,6]H)(N[6a]C[6a]){1|C<4>,1|O<1>,1|O<2>,2|H<1>,2|N<3>} +XAX O1P O(PO3) +XAX "C2'" C[6](C[6]C[6,6]S)(C[6]O[6]CH)(S){1|C<4>,1|H<1>,1|N<3>} +XAX "S2'" S(C[6]C[6]2) +XAX O2P O(PO3) +XAX "C3'" C[6](O[6]C[6,6])(C[6]C[6]S)(CHHO)(H){1|C<4>,1|H<1>,1|N<3>,1|S<1>} +XAX "O3'" O[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]CH){1|N<3>,1|S<1>,2|C<3>,2|H<1>} +XAX O3P O(PO3) +XAX "C4'" C(C[6]C[6]O[6]H)(OP)(H)2 +XAX "O4'" O(CC[6]HH)(PO3) +XAX HN2 H(NC[6a]H) +XAX HN2A H(NC[6a]H) +XAX HO2 H(O) +XAX HN3 H(N[6a]C[6a]2) +XAX HN5 H(N[6]C[6,6a]C[6,6]) +XAX H6 H(C[6,6]C[6,6]C[6]N[6]) +XAX H7 H(C[6,6]C[6,6]N[6]O[6]) +XAX HN8 H(N[6]C[6,6a]C[6,6]) +XAX "H3'" H(C[6]C[6]O[6]C) +XAX "H4'" H(CC[6]HO) +XAX "H4'A" H(CC[6]HO) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +XAX "S2'" MO SINGLE n 2.37 0.1 2.37 0.1 +XAX O1 MO SINGLE n 1.66 0.02 1.66 0.02 +XAX "S1'" MO SINGLE n 2.37 0.1 2.37 0.1 +XAX MO S3 SINGLE n 2.37 0.1 2.37 0.1 +XAX MO O2 SINGLE n 1.66 0.02 1.66 0.02 +XAX P O2P DOUBLE n 1.521 0.0200 1.521 0.0200 +XAX P O3P SINGLE n 1.521 0.0200 1.521 0.0200 +XAX P O1P SINGLE n 1.521 0.0200 1.521 0.0200 +XAX P "O4'" SINGLE n 1.620 0.0143 1.620 0.0143 +XAX N1 C10 SINGLE y 1.355 0.0100 1.355 0.0100 +XAX N1 C2 DOUBLE y 1.333 0.0117 1.333 0.0117 +XAX C2 N2 SINGLE n 1.326 0.0123 1.326 0.0123 +XAX C2 N3 SINGLE y 1.364 0.0100 1.364 0.0100 +XAX N3 C4 SINGLE y 1.391 0.0100 1.391 0.0100 +XAX C4 C9 SINGLE y 1.447 0.0200 1.447 0.0200 +XAX C4 O4 DOUBLE n 1.227 0.0196 1.227 0.0196 +XAX N5 C6 SINGLE n 1.458 0.0103 1.458 0.0103 +XAX N5 C9 SINGLE n 1.374 0.0200 1.374 0.0200 +XAX C6 C7 SINGLE n 1.539 0.0166 1.539 0.0166 +XAX C6 "C1'" SINGLE n 1.508 0.0200 1.508 0.0200 +XAX C7 N8 SINGLE n 1.443 0.0170 1.443 0.0170 +XAX C7 "O3'" SINGLE n 1.435 0.0100 1.435 0.0100 +XAX N8 C10 SINGLE n 1.357 0.0100 1.357 0.0100 +XAX C9 C10 DOUBLE y 1.409 0.0193 1.409 0.0193 +XAX "C1'" "C2'" DOUBLE n 1.324 0.0200 1.324 0.0200 +XAX "C1'" "S1'" SINGLE n 1.672 0.0199 1.672 0.0199 +XAX "C2'" "C3'" SINGLE n 1.513 0.0100 1.513 0.0100 +XAX "C2'" "S2'" SINGLE n 1.672 0.0199 1.672 0.0199 +XAX "C3'" "O3'" SINGLE n 1.434 0.0121 1.434 0.0121 +XAX "C3'" "C4'" SINGLE n 1.520 0.0171 1.520 0.0171 +XAX "C4'" "O4'" SINGLE n 1.443 0.0200 1.443 0.0200 +XAX N2 HN2 SINGLE n 1.013 0.0120 0.877 0.0200 +XAX N2 HN2A SINGLE n 1.013 0.0120 0.877 0.0200 +XAX O2 HO2 SINGLE n 0.972 0.0180 0.866 0.0200 +XAX N3 HN3 SINGLE n 1.013 0.0120 0.880 0.0100 +XAX N5 HN5 SINGLE n 1.013 0.0120 0.870 0.0100 +XAX C6 H6 SINGLE n 1.092 0.0100 0.991 0.0141 +XAX C7 H7 SINGLE n 1.092 0.0100 0.989 0.0184 +XAX N8 HN8 SINGLE n 1.013 0.0120 0.883 0.0200 +XAX "C3'" "H3'" SINGLE n 1.092 0.0100 0.994 0.0111 +XAX "C4'" "H4'" SINGLE n 1.092 0.0100 0.982 0.0167 +XAX "C4'" "H4'A" SINGLE n 1.092 0.0100 0.982 0.0167 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +XAX MO "S2'" "C2'" 109.47 5.0 +XAX MO "S1'" "C1'" 109.47 5.0 +XAX MO O2 HO2 109.47 5.0 +XAX O2P P O3P 112.951 3.00 +XAX O2P P O1P 112.951 3.00 +XAX O2P P "O4'" 105.737 3.00 +XAX O3P P O1P 112.951 3.00 +XAX O3P P "O4'" 105.737 3.00 +XAX O1P P "O4'" 105.737 3.00 +XAX C10 N1 C2 117.305 1.50 +XAX N1 C2 N2 119.589 1.50 +XAX N1 C2 N3 122.858 1.50 +XAX N2 C2 N3 117.553 1.50 +XAX C2 N2 HN2 120.016 1.50 +XAX C2 N2 HN2A 120.016 1.50 +XAX HN2 N2 HN2A 119.969 3.00 +XAX C2 N3 C4 122.251 1.50 +XAX C2 N3 HN3 118.992 1.50 +XAX C4 N3 HN3 118.757 1.50 +XAX N3 C4 C9 115.585 3.00 +XAX N3 C4 O4 119.225 2.84 +XAX C9 C4 O4 125.190 1.50 +XAX C6 N5 C9 120.174 3.00 +XAX C6 N5 HN5 120.010 1.50 +XAX C9 N5 HN5 119.816 3.00 +XAX N5 C6 C7 109.290 3.00 +XAX N5 C6 "C1'" 110.830 2.93 +XAX N5 C6 H6 108.197 1.50 +XAX C7 C6 "C1'" 109.988 3.00 +XAX C7 C6 H6 107.403 2.37 +XAX "C1'" C6 H6 108.812 2.80 +XAX C6 C7 N8 109.290 3.00 +XAX C6 C7 "O3'" 109.978 2.58 +XAX C6 C7 H7 109.192 1.50 +XAX N8 C7 "O3'" 110.427 3.00 +XAX N8 C7 H7 108.160 1.50 +XAX "O3'" C7 H7 108.977 1.50 +XAX C7 N8 C10 121.564 1.50 +XAX C7 N8 HN8 120.035 2.02 +XAX C10 N8 HN8 118.401 1.50 +XAX C4 C9 N5 120.469 2.04 +XAX C4 C9 C10 119.452 1.50 +XAX N5 C9 C10 120.079 3.00 +XAX C6 "C1'" "C2'" 120.677 1.50 +XAX C6 "C1'" "S1'" 118.938 3.00 +XAX "C2'" "C1'" "S1'" 120.385 3.00 +XAX N1 C10 N8 116.153 1.66 +XAX N1 C10 C9 122.549 1.50 +XAX N8 C10 C9 121.298 1.50 +XAX "C1'" "C2'" "C3'" 120.739 1.50 +XAX "C1'" "C2'" "S2'" 120.354 3.00 +XAX "C3'" "C2'" "S2'" 118.907 3.00 +XAX "C2'" "C3'" "O3'" 110.824 3.00 +XAX "C2'" "C3'" "C4'" 109.982 3.00 +XAX "C2'" "C3'" "H3'" 106.671 3.00 +XAX "O3'" "C3'" "C4'" 107.470 3.00 +XAX "O3'" "C3'" "H3'" 108.723 2.29 +XAX "C4'" "C3'" "H3'" 107.605 3.00 +XAX C7 "O3'" "C3'" 112.920 3.00 +XAX "C3'" "C4'" "O4'" 110.226 3.00 +XAX "C3'" "C4'" "H4'" 109.325 1.50 +XAX "C3'" "C4'" "H4'A" 109.325 1.50 +XAX "O4'" "C4'" "H4'" 110.257 1.50 +XAX "O4'" "C4'" "H4'A" 110.257 1.50 +XAX "H4'" "C4'" "H4'A" 108.245 1.50 +XAX P "O4'" "C4'" 119.085 2.00 +XAX O1 MO O2 90.0 5.0 +XAX O1 MO S3 90.0 5.0 +XAX O1 MO "S1'" 180.0 5.0 +XAX O1 MO "S2'" 90.0 5.0 +XAX O2 MO S3 90.0 5.0 +XAX O2 MO "S1'" 90.0 5.0 +XAX O2 MO "S2'" 90.0 5.0 +XAX S3 MO "S1'" 90.0 5.0 +XAX S3 MO "S2'" 180.0 5.0 +XAX "S1'" MO "S2'" 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +XAX sp3_sp3_1 "C4'" "O4'" P O2P 60.000 10.0 3 +XAX sp2_sp3_1 C9 N5 C6 C7 0.000 20.0 6 +XAX sp2_sp2_1 C4 C9 N5 C6 180.000 5.0 1 +XAX sp3_sp3_2 N5 C6 C7 N8 60.000 10.0 3 +XAX sp2_sp3_2 "S1'" "C1'" C6 N5 -60.000 20.0 6 +XAX sp2_sp3_3 C10 N8 C7 C6 0.000 20.0 6 +XAX sp3_sp3_3 C6 C7 "O3'" "C3'" -60.000 10.0 3 +XAX sp2_sp2_2 N1 C10 N8 C7 180.000 5.0 1 +XAX const_0 N1 C10 C9 C4 0.000 0.0 1 +XAX sp2_sp2_3 "S1'" "C1'" "C2'" "S2'" 0.000 5.0 1 +XAX sp2_sp3_4 "S2'" "C2'" "C3'" "C4'" -60.000 20.0 6 +XAX const_1 N8 C10 N1 C2 180.000 0.0 1 +XAX const_2 N2 C2 N1 C10 180.000 0.0 1 +XAX sp3_sp3_4 "C4'" "C3'" "O3'" C7 -60.000 10.0 3 +XAX sp3_sp3_5 "C2'" "C3'" "C4'" "O4'" 180.000 10.0 3 +XAX sp3_sp3_6 "C3'" "C4'" "O4'" P 180.000 10.0 3 +XAX sp2_sp2_4 N1 C2 N2 HN2 0.000 5.0 2 +XAX const_3 N2 C2 N3 C4 180.000 0.0 1 +XAX const_4 O4 C4 N3 C2 180.000 0.0 1 +XAX const_5 O4 C4 C9 N5 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +XAX chir_1 P "O4'" O3P O1P both +XAX chir_2 C6 N5 "C1'" C7 negative +XAX chir_3 C7 "O3'" N8 C6 negative +XAX chir_4 "C3'" "O3'" "C2'" "C4'" negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +XAX plan-1 C10 0.020 +XAX plan-1 C2 0.020 +XAX plan-1 C4 0.020 +XAX plan-1 C9 0.020 +XAX plan-1 HN3 0.020 +XAX plan-1 N1 0.020 +XAX plan-1 N2 0.020 +XAX plan-1 N3 0.020 +XAX plan-1 N5 0.020 +XAX plan-1 N8 0.020 +XAX plan-1 O4 0.020 +XAX plan-2 C2 0.020 +XAX plan-2 HN2 0.020 +XAX plan-2 HN2A 0.020 +XAX plan-2 N2 0.020 +XAX plan-3 C6 0.020 +XAX plan-3 C9 0.020 +XAX plan-3 HN5 0.020 +XAX plan-3 N5 0.020 +XAX plan-4 C10 0.020 +XAX plan-4 C7 0.020 +XAX plan-4 HN8 0.020 +XAX plan-4 N8 0.020 +XAX plan-5 "C1'" 0.020 +XAX plan-5 "C2'" 0.020 +XAX plan-5 C6 0.020 +XAX plan-5 "S1'" 0.020 +XAX plan-6 "C1'" 0.020 +XAX plan-6 "C2'" 0.020 +XAX plan-6 "C3'" 0.020 +XAX plan-6 "S2'" 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +XAX ring-1 N5 NO +XAX ring-1 C6 NO +XAX ring-1 C7 NO +XAX ring-1 N8 NO +XAX ring-1 C9 NO +XAX ring-1 C10 NO +XAX ring-2 C6 NO +XAX ring-2 C7 NO +XAX ring-2 C1' NO +XAX ring-2 C2' NO +XAX ring-2 C3' NO +XAX ring-2 O3' NO +XAX ring-3 N1 YES +XAX ring-3 C2 YES +XAX ring-3 N3 YES +XAX ring-3 C4 YES +XAX ring-3 C9 YES +XAX ring-3 C10 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +XAX acedrg 311 'dictionary generator' +XAX 'acedrg_database' 12 'data source' +XAX rdkit 2019.09.1 'Chemoinformatics tool' +XAX servalcat 0.4.93 'optimization tool' +XAX metalCoord 0.1.63 'metal coordination analysis' diff --git a/x/XCC.cif b/x/XCC.cif index ce62c41d3..b9322f6d8 100644 --- a/x/XCC.cif +++ b/x/XCC.cif @@ -7,52 +7,28 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -XCC XCC 'FE(4)-NI(1)-S(4) CLUSTER ' NON-POLYMER 12 9 . +XCC XCC "FE(4)-NI(1)-S(4) CLUSTER" NON-POLYMER 4 0 . data_comp_XCC loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -XCC NI NI NI 0.000 0.000 0.000 0.000 -XCC S1 S ST 0.000 -2.227 1.100 0.070 -XCC HS1 H H 0.000 -2.171 1.291 -1.147 -XCC FE4 FE FE 0.000 -3.200 -0.847 -0.280 -XCC S2 S ST 0.000 -4.729 0.326 -1.323 -XCC HS2 H H 0.000 -4.887 0.434 -2.542 -XCC S3 S ST 0.000 -4.838 -2.269 0.111 -XCC HS3 H H 0.000 -5.023 -2.389 -1.102 -XCC FE2 FE FE 0.000 -3.411 -3.929 0.058 -XCC FE1 FE FE 0.000 -6.146 -0.493 0.136 -XCC S4 S S2 0.000 -6.382 1.631 0.689 -XCC FE3 FE FE 0.000 -4.272 1.925 0.106 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -XCC NI n/a S1 START -XCC S1 NI FE4 . -XCC HS1 S1 . . -XCC FE4 S1 S3 . -XCC S2 FE4 HS2 . -XCC HS2 S2 . . -XCC S3 FE4 FE1 . -XCC HS3 S3 . . -XCC FE2 S3 . . -XCC FE1 S3 S4 . -XCC S4 FE1 FE3 . -XCC FE3 S4 . END -XCC FE1 S2 . ADD -XCC FE3 S1 . ADD -XCC FE3 S2 . ADD +XCC FE1 FE1 FE FE 0.00 -13.759 66.947 32.549 +XCC FE2 FE2 FE FE 0.00 -11.803 69.792 31.573 +XCC FE3 FE3 FE FE 0.00 -16.448 68.041 32.641 +XCC FE4 FE4 FE FE 0.00 -15.215 67.432 30.083 +XCC S1 S1 S S -2.00 -16.359 69.359 30.722 +XCC S2 S2 S S -2.00 -15.748 65.976 31.821 +XCC S4 S4 S S -2.00 -14.549 68.756 33.787 +XCC S3 S3 S S -2.00 -13.017 68.000 30.608 +XCC NI NI NI NI 0.00 -14.608 70.792 31.075 loop_ _chem_comp_bond.comp_id @@ -63,20 +39,28 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -XCC FE1 S2 single 2.135 0.020 2.135 0.020 -XCC S4 FE1 single 2.235 0.020 2.235 0.020 -XCC FE1 S3 single 2.135 0.020 2.135 0.020 -XCC FE2 S3 single 2.135 0.020 2.135 0.020 -XCC FE3 S1 single 2.135 0.020 2.135 0.020 -XCC FE3 S2 single 2.135 0.020 2.135 0.020 -XCC FE3 S4 single 2.235 0.020 2.235 0.020 -XCC FE4 S1 single 2.135 0.020 2.135 0.020 -XCC S2 FE4 single 2.135 0.020 2.135 0.020 -XCC S3 FE4 single 2.135 0.020 2.135 0.020 -XCC S1 NI single 2.300 0.020 2.300 0.020 -XCC HS1 S1 single 1.338 0.010 1.171 0.208 -XCC HS2 S2 single 1.338 0.010 1.171 0.208 -XCC HS3 S3 single 1.338 0.010 1.171 0.208 +XCC FE1 S2 SING 2.33 0.1 2.33 0.1 +XCC FE1 S4 SING 2.33 0.1 2.33 0.1 +XCC FE1 S3 SING 2.33 0.1 2.33 0.1 +XCC FE2 S3 SING 2.37 0.2 2.37 0.2 +XCC FE3 S1 SING 2.33 0.1 2.33 0.1 +XCC FE3 S2 SING 2.33 0.1 2.33 0.1 +XCC FE3 S4 SING 2.33 0.1 2.33 0.1 +XCC FE4 S1 SING 2.33 0.1 2.33 0.1 +XCC FE4 S2 SING 2.33 0.1 2.33 0.1 +XCC FE4 S3 SING 2.33 0.1 2.33 0.1 +XCC S1 NI SING 2.29 0.2 2.29 0.2 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +XCC acedrg 311 'dictionary generator' +XCC 'acedrg_database' 12 'data source' +XCC rdkit 2019.09.1 'Chemoinformatics tool' +XCC metalCoord 0.1.63 'metal coordination analysis' +XCC servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -85,69 +69,12 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -XCC NI S1 HS1 109.500 3.000 -XCC NI S1 FE4 109.500 3.000 -XCC NI S1 FE3 109.500 3.000 -XCC HS1 S1 FE4 109.500 3.000 -XCC HS1 S1 FE3 109.500 3.000 -XCC FE4 S1 FE3 109.500 3.000 -XCC S1 FE4 S2 90.000 3.000 -XCC S1 FE4 S3 144.000 3.000 -XCC S2 FE4 S3 90.000 3.000 -XCC FE4 S2 HS2 109.500 3.000 -XCC FE4 S2 FE1 109.500 3.000 -XCC FE4 S2 FE3 109.500 3.000 -XCC FE1 S2 FE3 109.500 3.000 -XCC HS2 S2 FE1 109.500 3.000 -XCC HS2 S2 FE3 109.500 3.000 -XCC FE4 S3 HS3 109.500 3.000 -XCC FE4 S3 FE2 109.500 3.000 -XCC FE4 S3 FE1 109.500 3.000 -XCC HS3 S3 FE2 109.500 3.000 -XCC HS3 S3 FE1 109.500 3.000 -XCC FE2 S3 FE1 109.500 3.000 -XCC S3 FE1 S4 144.000 3.000 -XCC S3 FE1 S2 90.000 3.000 -XCC S4 FE1 S2 90.000 3.000 -XCC FE1 S4 FE3 87.693 3.000 -XCC S4 FE3 S1 144.000 3.000 -XCC S4 FE3 S2 90.000 3.000 -XCC S1 FE3 S2 90.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -XCC var_1 FE3 S1 FE4 S2 0.000 20.000 1 -XCC var_2 FE1 S2 FE4 S1 0.000 20.000 1 -XCC var_3 HS3 S3 FE4 S2 0.000 20.000 1 -XCC var_4 FE4 S3 FE1 S2 0.000 20.000 1 -XCC var_5 FE4 S2 FE1 S4 0.000 20.000 1 -XCC var_6 FE3 S4 FE1 S2 0.000 20.000 1 -XCC var_7 FE1 S4 FE3 S2 0.000 20.000 1 -XCC var_8 FE4 S1 FE3 S2 0.000 20.000 1 -XCC var_9 FE4 S2 FE3 S4 0.000 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -XCC chir_01 S2 FE1 FE3 FE4 negativ . . . . . -XCC chir_02 FE1 S2 . S3 cross5 . . S4 . . -XCC chir_03 FE3 S2 . S4 cross5 . . S1 . . -XCC chir_04 FE4 S2 . S1 cross5 . . S3 . . +XCC S2 FE1 S4 101.54 5.0 +XCC S2 FE1 S3 101.54 5.0 +XCC S4 FE1 S3 101.53 5.0 +XCC S1 FE3 S2 101.53 5.0 +XCC S1 FE3 S4 101.54 5.0 +XCC S2 FE3 S4 101.54 5.0 +XCC S1 FE4 S2 101.53 5.0 +XCC S1 FE4 S3 101.54 5.0 +XCC S2 FE4 S3 101.54 5.0 diff --git a/x/XCO.cif b/x/XCO.cif new file mode 100644 index 000000000..33d1a0011 --- /dev/null +++ b/x/XCO.cif @@ -0,0 +1,463 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +XCO XCO "Co-substituted beta-Keggin" NON-POLYMER 40 40 . + +data_comp_XCO +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +XCO W1 W1 W W 11.00 32.719 65.420 38.785 +XCO W10 W10 W W 11.00 36.786 66.474 36.708 +XCO W12 W12 W W 11.00 37.498 63.537 36.832 +XCO W3 W3 W W 11.00 33.354 62.783 38.899 +XCO W4 W4 W W 11.00 34.827 67.459 38.311 +XCO W9 W9 W W 11.00 34.209 65.838 36.283 +XCO W2 W2 W W 11.00 33.933 64.409 40.968 +XCO W5 W5 W W 11.00 36.165 66.338 40.820 +XCO W6 W6 W W 11.00 36.803 63.712 40.934 +XCO W7 W7 W W 11.00 36.172 61.904 38.554 +XCO W8 W8 W W 11.00 34.923 62.893 36.411 +XCO CO1 CO1 CO CO 9.00 38.434 65.425 39.202 +XCO O1 O1 O O -1 31.141 66.146 38.676 +XCO O10 O10 O O -1 37.810 67.344 35.602 +XCO O12 O12 O O -1 38.831 63.150 35.783 +XCO O13 O13 O O -2 31.991 63.843 38.681 +XCO O14 O14 O O -2 33.312 67.038 39.060 +XCO O15 O15 O O -2 32.701 65.438 37.047 +XCO O16 O16 O O -2 32.501 65.277 40.503 +XCO O17 O17 O O -2 33.062 62.950 40.604 +XCO O18 O18 O O -2 34.580 65.959 41.424 +XCO O19 O19 O O -2 35.209 63.372 41.537 +XCO O2 O2 O O -1 33.325 64.332 42.597 +XCO O20 O20 O O -2 34.616 61.646 39.294 +XCO O21 O21 O O -2 33.386 62.614 37.169 +XCO O22 O22 O O -2 35.830 67.667 39.730 +XCO O23 O23 O O -2 33.911 67.455 36.838 +XCO O24 O24 O O -2 36.741 65.133 41.934 +XCO O25 O25 O O -2 37.132 62.293 39.964 +XCO O26 O26 O O -2 35.386 61.370 37.102 +XCO O27 O27 O O -2 34.534 64.320 35.486 +XCO O28 O28 O O -2 36.139 67.979 37.292 +XCO O29 O29 O O -2 37.831 66.760 40.572 +XCO O3 O3 O O -1 32.286 61.409 38.877 +XCO O30 O30 O O -2 38.483 64.078 40.688 +XCO O31 O31 O O -2 37.599 61.960 37.559 +XCO O32 O32 O O -2 36.459 62.881 35.606 +XCO O33 O33 O O -2 35.589 66.478 35.451 +XCO O34 O34 O O -2 38.080 66.821 37.812 +XCO O35 O35 O O -2 37.424 65.039 35.947 +XCO O36 O36 O O -2 38.784 63.915 37.935 +XCO O37 O37 O OC -1 34.044 64.361 39.219 +XCO O38 O38 O OC -1 35.363 65.960 37.594 +XCO O39 O39 O OC -1 36.528 64.987 39.767 +XCO O4 O4 O O -1 34.366 69.118 38.559 +XCO O40 O40 O OC -1 35.981 63.417 37.705 +XCO O5 O5 O O -1 36.172 67.520 42.096 +XCO O6 O6 O O -1 37.325 62.774 42.303 +XCO O7 O7 O O -1 36.514 60.244 38.945 +XCO O8 O8 O O -1 34.253 62.024 35.060 +XCO O9 O9 O O -1 33.241 66.186 34.879 +XCO SI1 SI1 SI SI 0 35.486 64.684 38.572 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +XCO O1 O +XCO O10 O +XCO O12 O +XCO O13 O +XCO O14 O +XCO O15 O +XCO O16 O +XCO O17 O +XCO O18 O +XCO O19 O +XCO O2 O +XCO O20 O +XCO O21 O +XCO O22 O +XCO O23 O +XCO O24 O +XCO O25 O +XCO O26 O +XCO O27 O +XCO O28 O +XCO O29 O +XCO O3 O +XCO O30 O +XCO O31 O +XCO O32 O +XCO O33 O +XCO O34 O +XCO O35 O +XCO O36 O +XCO O37 O(SiO3) +XCO O38 O(SiO3) +XCO O39 O(SiO3) +XCO O4 O +XCO O40 O(SiO3) +XCO O5 O +XCO O6 O +XCO O7 O +XCO O8 O +XCO O9 O +XCO SI1 Si(O)4 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +XCO O1 W1 SINGLE n 1.74 0.03 1.74 0.03 +XCO O10 W10 SINGLE n 1.74 0.03 1.74 0.03 +XCO O12 W12 SINGLE n 1.74 0.03 1.74 0.03 +XCO O13 W1 SINGLE n 1.74 0.03 1.74 0.03 +XCO O13 W3 SINGLE n 1.74 0.03 1.74 0.03 +XCO O14 W1 SINGLE n 1.74 0.03 1.74 0.03 +XCO O14 W4 SINGLE n 1.74 0.03 1.74 0.03 +XCO O15 W1 SINGLE n 1.74 0.03 1.74 0.03 +XCO O15 W9 SINGLE n 1.74 0.03 1.74 0.03 +XCO O16 W1 SINGLE n 1.74 0.03 1.74 0.03 +XCO O16 W2 SINGLE n 1.74 0.03 1.74 0.03 +XCO O17 W2 SINGLE n 1.74 0.03 1.74 0.03 +XCO O17 W3 SINGLE n 1.74 0.03 1.74 0.03 +XCO O18 W2 SINGLE n 1.74 0.03 1.74 0.03 +XCO O18 W5 SINGLE n 1.74 0.03 1.74 0.03 +XCO O19 W2 SINGLE n 1.74 0.03 1.74 0.03 +XCO O19 W6 SINGLE n 1.74 0.03 1.74 0.03 +XCO O2 W2 SINGLE n 1.74 0.03 1.74 0.03 +XCO O20 W3 SINGLE n 1.74 0.03 1.74 0.03 +XCO O20 W7 SINGLE n 1.74 0.03 1.74 0.03 +XCO O21 W3 SINGLE n 1.74 0.03 1.74 0.03 +XCO O21 W8 SINGLE n 1.74 0.03 1.74 0.03 +XCO O22 W4 SINGLE n 1.74 0.03 1.74 0.03 +XCO O22 W5 SINGLE n 1.74 0.03 1.74 0.03 +XCO O23 W4 SINGLE n 1.74 0.03 1.74 0.03 +XCO O23 W9 SINGLE n 1.74 0.03 1.74 0.03 +XCO O24 W5 SINGLE n 1.74 0.03 1.74 0.03 +XCO O24 W6 SINGLE n 1.74 0.03 1.74 0.03 +XCO O25 W6 SINGLE n 1.74 0.03 1.74 0.03 +XCO O25 W7 SINGLE n 1.74 0.03 1.74 0.03 +XCO O26 W7 SINGLE n 1.74 0.03 1.74 0.03 +XCO O26 W8 SINGLE n 1.74 0.03 1.74 0.03 +XCO O27 W8 SINGLE n 1.74 0.03 1.74 0.03 +XCO O27 W9 SINGLE n 1.74 0.03 1.74 0.03 +XCO O28 W10 SINGLE n 1.74 0.03 1.74 0.03 +XCO O28 W4 SINGLE n 1.74 0.03 1.74 0.03 +XCO O29 W5 SINGLE n 1.74 0.03 1.74 0.03 +XCO O29 CO1 SINGLE n 2.02 0.04 2.02 0.04 +XCO O3 W3 SINGLE n 1.74 0.03 1.74 0.03 +XCO O30 W6 SINGLE n 1.74 0.03 1.74 0.03 +XCO O30 CO1 SINGLE n 2.02 0.04 2.02 0.04 +XCO O31 W12 SINGLE n 1.74 0.03 1.74 0.03 +XCO O31 W7 SINGLE n 1.74 0.03 1.74 0.03 +XCO O32 W12 SINGLE n 1.74 0.03 1.74 0.03 +XCO O32 W8 SINGLE n 1.74 0.03 1.74 0.03 +XCO O33 W10 SINGLE n 1.74 0.03 1.74 0.03 +XCO O33 W9 SINGLE n 1.74 0.03 1.74 0.03 +XCO O34 W10 SINGLE n 1.74 0.03 1.74 0.03 +XCO O34 CO1 SINGLE n 2.02 0.04 2.02 0.04 +XCO O35 W10 SINGLE n 1.74 0.03 1.74 0.03 +XCO O35 W12 SINGLE n 1.74 0.03 1.74 0.03 +XCO O36 W12 SINGLE n 1.74 0.03 1.74 0.03 +XCO O36 CO1 SINGLE n 2.02 0.04 2.02 0.04 +XCO O37 W1 SINGLE n 1.74 0.03 1.74 0.03 +XCO O37 W2 SINGLE n 1.74 0.03 1.74 0.03 +XCO O37 W3 SINGLE n 1.74 0.03 1.74 0.03 +XCO O38 W10 SINGLE n 1.74 0.03 1.74 0.03 +XCO O38 W4 SINGLE n 1.74 0.03 1.74 0.03 +XCO O38 W9 SINGLE n 1.74 0.03 1.74 0.03 +XCO O39 W5 SINGLE n 1.74 0.03 1.74 0.03 +XCO O39 W6 SINGLE n 1.74 0.03 1.74 0.03 +XCO O39 CO1 SINGLE n 2.04 0.04 2.04 0.04 +XCO O4 W4 SINGLE n 1.74 0.03 1.74 0.03 +XCO O40 W12 SINGLE n 1.74 0.03 1.74 0.03 +XCO O40 W7 SINGLE n 1.74 0.03 1.74 0.03 +XCO O40 W8 SINGLE n 1.74 0.03 1.74 0.03 +XCO O5 W5 SINGLE n 1.74 0.03 1.74 0.03 +XCO O6 W6 SINGLE n 1.74 0.03 1.74 0.03 +XCO O7 W7 SINGLE n 1.74 0.03 1.74 0.03 +XCO O8 W8 SINGLE n 1.74 0.03 1.74 0.03 +XCO O9 W9 SINGLE n 1.74 0.03 1.74 0.03 +XCO O37 SI1 SINGLE n 1.609 0.0200 1.609 0.0200 +XCO O38 SI1 SINGLE n 1.609 0.0200 1.609 0.0200 +XCO O39 SI1 SINGLE n 1.609 0.0200 1.609 0.0200 +XCO O40 SI1 SINGLE n 1.609 0.0200 1.609 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +XCO W1 O13 W3 109.47 5.0 +XCO W1 O14 W4 109.47 5.0 +XCO W1 O15 W9 109.47 5.0 +XCO W1 O16 W2 109.47 5.0 +XCO W1 O37 W2 109.47 5.0 +XCO W1 O37 W3 109.47 5.0 +XCO W1 O37 SI1 109.47 5.0 +XCO W10 O28 W4 109.47 5.0 +XCO W10 O33 W9 109.47 5.0 +XCO W10 O34 CO1 109.47 5.0 +XCO W10 O35 W12 109.47 5.0 +XCO W10 O38 W4 109.47 5.0 +XCO W10 O38 W9 109.47 5.0 +XCO W10 O38 SI1 109.47 5.0 +XCO W12 O31 W7 109.47 5.0 +XCO W12 O32 W8 109.47 5.0 +XCO W12 O36 CO1 109.47 5.0 +XCO W12 O40 W7 109.47 5.0 +XCO W12 O40 W8 109.47 5.0 +XCO W12 O40 SI1 109.47 5.0 +XCO W3 O17 W2 109.47 5.0 +XCO W3 O20 W7 109.47 5.0 +XCO W3 O21 W8 109.47 5.0 +XCO W3 O37 W2 109.47 5.0 +XCO W3 O37 SI1 109.47 5.0 +XCO W4 O22 W5 109.47 5.0 +XCO W4 O23 W9 109.47 5.0 +XCO W4 O38 W9 109.47 5.0 +XCO W4 O38 SI1 109.47 5.0 +XCO W9 O27 W8 109.47 5.0 +XCO W9 O38 SI1 109.47 5.0 +XCO W2 O18 W5 109.47 5.0 +XCO W2 O19 W6 109.47 5.0 +XCO W2 O37 SI1 109.47 5.0 +XCO W5 O24 W6 109.47 5.0 +XCO W5 O29 CO1 109.47 5.0 +XCO W5 O39 W6 109.47 5.0 +XCO W5 O39 CO1 109.47 5.0 +XCO W5 O39 SI1 109.47 5.0 +XCO W6 O25 W7 109.47 5.0 +XCO W6 O30 CO1 109.47 5.0 +XCO W6 O39 CO1 109.47 5.0 +XCO W6 O39 SI1 109.47 5.0 +XCO W7 O26 W8 109.47 5.0 +XCO W7 O40 W8 109.47 5.0 +XCO W7 O40 SI1 109.47 5.0 +XCO W8 O40 SI1 109.47 5.0 +XCO CO1 O39 SI1 109.47 5.0 +XCO O37 SI1 O38 109.410 3.00 +XCO O37 SI1 O39 109.410 3.00 +XCO O37 SI1 O40 109.410 3.00 +XCO O38 SI1 O39 109.410 3.00 +XCO O38 SI1 O40 109.410 3.00 +XCO O39 SI1 O40 109.410 3.00 +XCO O29 CO1 O30 88.82 5.93 +XCO O29 CO1 O34 88.82 5.93 +XCO O29 CO1 O36 162.37 9.86 +XCO O29 CO1 O39 96.91 9.54 +XCO O30 CO1 O34 162.37 9.86 +XCO O30 CO1 O36 88.82 5.93 +XCO O30 CO1 O39 96.91 9.54 +XCO O34 CO1 O36 88.82 5.93 +XCO O34 CO1 O39 96.91 9.54 +XCO O36 CO1 O39 96.91 9.54 +XCO O1 W1 O13 89.68 7.0 +XCO O1 W1 O14 89.68 7.0 +XCO O1 W1 O15 89.68 7.0 +XCO O1 W1 O37 168.94 8.32 +XCO O1 W1 O16 89.68 7.0 +XCO O13 W1 O14 168.94 8.32 +XCO O13 W1 O15 89.68 7.0 +XCO O13 W1 O37 89.68 7.0 +XCO O13 W1 O16 89.68 7.0 +XCO O14 W1 O15 89.68 7.0 +XCO O14 W1 O37 89.68 7.0 +XCO O14 W1 O16 89.68 7.0 +XCO O15 W1 O37 89.68 7.0 +XCO O15 W1 O16 168.32 7.43 +XCO O37 W1 O16 89.68 7.0 +XCO O33 W10 O10 89.68 7.0 +XCO O33 W10 O38 89.68 7.0 +XCO O33 W10 O34 168.94 8.32 +XCO O33 W10 O35 89.68 7.0 +XCO O33 W10 O28 89.68 7.0 +XCO O10 W10 O38 168.94 8.32 +XCO O10 W10 O34 89.68 7.0 +XCO O10 W10 O35 89.68 7.0 +XCO O10 W10 O28 89.68 7.0 +XCO O38 W10 O34 89.68 7.0 +XCO O38 W10 O35 89.68 7.0 +XCO O38 W10 O28 89.68 7.0 +XCO O34 W10 O35 89.68 7.0 +XCO O34 W10 O28 89.68 7.0 +XCO O35 W10 O28 168.32 7.43 +XCO O32 W12 O31 89.68 7.0 +XCO O32 W12 O40 89.68 7.0 +XCO O32 W12 O12 89.68 7.0 +XCO O32 W12 O35 89.68 7.0 +XCO O32 W12 O36 168.94 8.32 +XCO O31 W12 O40 89.68 7.0 +XCO O31 W12 O12 89.68 7.0 +XCO O31 W12 O35 168.94 8.32 +XCO O31 W12 O36 89.68 7.0 +XCO O40 W12 O12 168.32 7.43 +XCO O40 W12 O35 89.68 7.0 +XCO O40 W12 O36 89.68 7.0 +XCO O12 W12 O35 89.68 7.0 +XCO O12 W12 O36 89.68 7.0 +XCO O35 W12 O36 89.68 7.0 +XCO O37 W2 O16 89.68 7.0 +XCO O37 W2 O17 89.68 7.0 +XCO O37 W2 O18 89.68 7.0 +XCO O37 W2 O19 89.68 7.0 +XCO O37 W2 O2 168.94 8.32 +XCO O16 W2 O17 89.68 7.0 +XCO O16 W2 O18 89.68 7.0 +XCO O16 W2 O19 168.94 8.32 +XCO O16 W2 O2 89.68 7.0 +XCO O17 W2 O18 168.32 7.43 +XCO O17 W2 O19 89.68 7.0 +XCO O17 W2 O2 89.68 7.0 +XCO O18 W2 O19 89.68 7.0 +XCO O18 W2 O2 89.68 7.0 +XCO O19 W2 O2 89.68 7.0 +XCO O20 W3 O21 89.68 7.0 +XCO O20 W3 O3 89.68 7.0 +XCO O20 W3 O13 168.94 8.32 +XCO O20 W3 O37 89.68 7.0 +XCO O20 W3 O17 89.68 7.0 +XCO O21 W3 O3 89.68 7.0 +XCO O21 W3 O13 89.68 7.0 +XCO O21 W3 O37 89.68 7.0 +XCO O21 W3 O17 168.94 8.32 +XCO O3 W3 O13 89.68 7.0 +XCO O3 W3 O37 168.32 7.43 +XCO O3 W3 O17 89.68 7.0 +XCO O13 W3 O37 89.68 7.0 +XCO O13 W3 O17 89.68 7.0 +XCO O37 W3 O17 89.68 7.0 +XCO O14 W4 O22 89.68 7.0 +XCO O14 W4 O23 89.68 7.0 +XCO O14 W4 O38 89.68 7.0 +XCO O14 W4 O28 168.94 8.32 +XCO O14 W4 O4 89.68 7.0 +XCO O22 W4 O23 168.94 8.32 +XCO O22 W4 O38 89.68 7.0 +XCO O22 W4 O28 89.68 7.0 +XCO O22 W4 O4 89.68 7.0 +XCO O23 W4 O38 89.68 7.0 +XCO O23 W4 O28 89.68 7.0 +XCO O23 W4 O4 89.68 7.0 +XCO O38 W4 O28 89.68 7.0 +XCO O38 W4 O4 168.32 7.43 +XCO O28 W4 O4 89.68 7.0 +XCO O22 W5 O29 89.68 7.0 +XCO O22 W5 O39 89.68 7.0 +XCO O22 W5 O18 89.68 7.0 +XCO O22 W5 O24 168.94 8.32 +XCO O22 W5 O5 89.68 7.0 +XCO O29 W5 O39 89.68 7.0 +XCO O29 W5 O18 168.94 8.32 +XCO O29 W5 O24 89.68 7.0 +XCO O29 W5 O5 89.68 7.0 +XCO O39 W5 O18 89.68 7.0 +XCO O39 W5 O24 89.68 7.0 +XCO O39 W5 O5 168.32 7.43 +XCO O18 W5 O24 89.68 7.0 +XCO O18 W5 O5 89.68 7.0 +XCO O24 W5 O5 89.68 7.0 +XCO O25 W6 O30 89.68 7.0 +XCO O25 W6 O39 89.68 7.0 +XCO O25 W6 O6 89.68 7.0 +XCO O25 W6 O19 89.68 7.0 +XCO O25 W6 O24 168.94 8.32 +XCO O30 W6 O39 89.68 7.0 +XCO O30 W6 O6 89.68 7.0 +XCO O30 W6 O19 168.94 8.32 +XCO O30 W6 O24 89.68 7.0 +XCO O39 W6 O6 168.32 7.43 +XCO O39 W6 O19 89.68 7.0 +XCO O39 W6 O24 89.68 7.0 +XCO O6 W6 O19 89.68 7.0 +XCO O6 W6 O24 89.68 7.0 +XCO O19 W6 O24 89.68 7.0 +XCO O20 W7 O26 89.68 7.0 +XCO O20 W7 O25 89.68 7.0 +XCO O20 W7 O31 168.94 8.32 +XCO O20 W7 O7 89.68 7.0 +XCO O20 W7 O40 89.68 7.0 +XCO O26 W7 O25 168.94 8.32 +XCO O26 W7 O31 89.68 7.0 +XCO O26 W7 O7 89.68 7.0 +XCO O26 W7 O40 89.68 7.0 +XCO O25 W7 O31 89.68 7.0 +XCO O25 W7 O7 89.68 7.0 +XCO O25 W7 O40 89.68 7.0 +XCO O31 W7 O7 89.68 7.0 +XCO O31 W7 O40 89.68 7.0 +XCO O7 W7 O40 168.32 7.43 +XCO O8 W8 O27 89.68 7.0 +XCO O8 W8 O32 89.68 7.0 +XCO O8 W8 O21 89.68 7.0 +XCO O8 W8 O26 89.68 7.0 +XCO O8 W8 O40 168.94 8.32 +XCO O27 W8 O32 89.68 7.0 +XCO O27 W8 O21 89.68 7.0 +XCO O27 W8 O26 168.94 8.32 +XCO O27 W8 O40 89.68 7.0 +XCO O32 W8 O21 168.32 7.43 +XCO O32 W8 O26 89.68 7.0 +XCO O32 W8 O40 89.68 7.0 +XCO O21 W8 O26 89.68 7.0 +XCO O21 W8 O40 89.68 7.0 +XCO O26 W8 O40 89.68 7.0 +XCO O27 W9 O33 89.68 7.0 +XCO O27 W9 O9 89.68 7.0 +XCO O27 W9 O15 89.68 7.0 +XCO O27 W9 O23 168.94 8.32 +XCO O27 W9 O38 89.68 7.0 +XCO O33 W9 O9 89.68 7.0 +XCO O33 W9 O15 168.94 8.32 +XCO O33 W9 O23 89.68 7.0 +XCO O33 W9 O38 89.68 7.0 +XCO O9 W9 O15 89.68 7.0 +XCO O9 W9 O23 89.68 7.0 +XCO O9 W9 O38 168.32 7.43 +XCO O15 W9 O23 89.68 7.0 +XCO O15 W9 O38 89.68 7.0 +XCO O23 W9 O38 89.68 7.0 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +XCO chir_1 SI1 O37 O38 O39 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +XCO acedrg 311 'dictionary generator' +XCO 'acedrg_database' 12 'data source' +XCO rdkit 2019.09.1 'Chemoinformatics tool' +XCO servalcat 0.4.93 'optimization tool' +XCO metalCoord 0.1.63 'metal coordination analysis' diff --git a/x/XCU.cif b/x/XCU.cif new file mode 100644 index 000000000..833d52def --- /dev/null +++ b/x/XCU.cif @@ -0,0 +1,455 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +XCU XCU "Cu-substituted alpha-Keggin" NON-POLYMER 40 40 . + +data_comp_XCU +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +XCU W12 W12 W W 11.00 31.680 57.375 26.583 +XCU W13 W13 W W 10.00 29.978 56.893 28.965 +XCU W14 W14 W W 11.00 29.870 59.148 25.653 +XCU W15 W15 W W 10.00 28.171 58.669 28.034 +XCU W16 W16 W W 10.00 29.189 58.966 30.493 +XCU W19 W19 W W 11.00 32.427 59.886 25.955 +XCU W17 W17 W W 11.00 32.008 59.822 30.861 +XCU W18 W18 W W 11.00 33.573 60.263 28.669 +XCU W20 W20 W W 11.00 28.937 61.436 27.294 +XCU W21 W21 W W 11.00 29.978 61.739 29.771 +XCU W22 W22 W W 11.00 31.516 62.175 27.619 +XCU CU1 CU1 CU CU 8.00 33.046 57.443 29.422 +XCU O40 O40 O O -1 32.120 55.901 25.770 +XCU O41 O41 O O -2 30.502 56.383 27.389 +XCU O42 O42 O O -1 29.654 55.202 29.219 +XCU O43 O43 O O -2 30.497 57.565 25.327 +XCU O44 O44 O O -2 28.380 56.968 28.291 +XCU O45 O45 O O -2 29.257 57.231 30.508 +XCU O46 O46 O O -2 32.789 58.234 25.561 +XCU O47 O47 O O -2 31.193 59.799 24.738 +XCU O48 O48 O O -1 28.960 59.036 24.174 +XCU O49 O49 O O -2 28.504 58.342 26.361 +XCU O50 O50 O O -1 26.518 58.348 27.596 +XCU O51 O51 O O -2 27.661 58.798 29.687 +XCU O52 O52 O O -1 28.360 58.901 32.022 +XCU O53 O53 O O -2 30.649 58.901 31.428 +XCU O54 O54 O O -1 32.366 60.175 32.526 +XCU O55 O55 O O -2 33.526 60.530 30.389 +XCU O56 O56 O O -1 35.164 60.965 28.609 +XCU O57 O57 O O -2 33.800 59.794 27.013 +XCU O58 O58 O O -1 33.562 60.381 24.733 +XCU O59 O59 O OP -1 31.166 59.046 26.833 +XCU O60 O60 O O 0 29.721 58.637 28.857 +XCU O61 O61 O OP -1 32.071 59.515 29.145 +XCU O62 O62 O OP -1 30.353 61.012 28.222 +XCU O63 O63 O O -2 29.222 60.760 25.720 +XCU O64 O64 O O -2 27.711 60.335 27.841 +XCU O65 O65 O O -2 28.859 60.671 30.563 +XCU O66 O66 O O -2 31.309 61.416 30.848 +XCU O67 O67 O O -2 33.025 61.899 28.445 +XCU O68 O68 O O -2 32.057 61.581 26.078 +XCU O69 O69 O O -2 30.046 62.700 26.854 +XCU O70 O70 O O -1 27.643 62.330 26.550 +XCU O71 O71 O O -2 28.673 62.310 28.774 +XCU O72 O72 O O -1 29.493 62.888 30.984 +XCU O73 O73 O O -2 30.961 62.978 29.054 +XCU O74 O74 O O -1 32.254 63.670 27.122 +XCU O75 O75 O O -2 33.049 56.905 27.563 +XCU O76 O76 O O -2 31.435 56.448 29.821 +XCU O77 O77 O O -2 32.870 58.332 31.133 +XCU O78 O78 O O -2 34.398 58.763 28.997 +XCU P2 P2 P P 0 30.820 59.546 28.255 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +XCU O40 O +XCU O41 O +XCU O42 O +XCU O43 O +XCU O44 O +XCU O45 O +XCU O46 O +XCU O47 O +XCU O48 O +XCU O49 O +XCU O50 O +XCU O51 O +XCU O52 O +XCU O53 O +XCU O54 O +XCU O55 O +XCU O56 O +XCU O57 O +XCU O58 O +XCU O59 O(PO3) +XCU O60 O(PO3) +XCU O61 O(PO3) +XCU O62 O(PO3) +XCU O63 O +XCU O64 O +XCU O65 O +XCU O66 O +XCU O67 O +XCU O68 O +XCU O69 O +XCU O70 O +XCU O71 O +XCU O72 O +XCU O73 O +XCU O74 O +XCU O75 O +XCU O76 O +XCU O77 O +XCU O78 O +XCU P2 P(O)4 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +XCU O40 W12 SINGLE n 1.74 0.03 1.74 0.03 +XCU O41 W12 SINGLE n 1.74 0.03 1.74 0.03 +XCU O41 W13 SINGLE n 1.74 0.03 1.74 0.03 +XCU O42 W13 SINGLE n 1.74 0.03 1.74 0.03 +XCU O43 W12 SINGLE n 1.74 0.03 1.74 0.03 +XCU O43 W14 SINGLE n 1.74 0.03 1.74 0.03 +XCU O44 W13 SINGLE n 1.74 0.03 1.74 0.03 +XCU O44 W15 SINGLE n 1.74 0.03 1.74 0.03 +XCU O45 W13 SINGLE n 1.74 0.03 1.74 0.03 +XCU O45 W16 SINGLE n 1.74 0.03 1.74 0.03 +XCU O46 W12 SINGLE n 1.74 0.03 1.74 0.03 +XCU O46 W19 SINGLE n 1.74 0.03 1.74 0.03 +XCU O47 W14 SINGLE n 1.74 0.03 1.74 0.03 +XCU O47 W19 SINGLE n 1.74 0.03 1.74 0.03 +XCU O48 W14 SINGLE n 1.74 0.03 1.74 0.03 +XCU O49 W14 SINGLE n 1.74 0.03 1.74 0.03 +XCU O49 W15 SINGLE n 1.74 0.03 1.74 0.03 +XCU O50 W15 SINGLE n 1.74 0.03 1.74 0.03 +XCU O51 W15 SINGLE n 1.74 0.03 1.74 0.03 +XCU O51 W16 SINGLE n 1.74 0.03 1.74 0.03 +XCU O52 W16 SINGLE n 1.74 0.03 1.74 0.03 +XCU O53 W16 SINGLE n 1.74 0.03 1.74 0.03 +XCU O53 W17 SINGLE n 1.74 0.03 1.74 0.03 +XCU O54 W17 SINGLE n 1.74 0.03 1.74 0.03 +XCU O55 W17 SINGLE n 1.74 0.03 1.74 0.03 +XCU O55 W18 SINGLE n 1.74 0.03 1.74 0.03 +XCU O56 W18 SINGLE n 1.74 0.03 1.74 0.03 +XCU O57 W18 SINGLE n 1.74 0.03 1.74 0.03 +XCU O57 W19 SINGLE n 1.74 0.03 1.74 0.03 +XCU O58 W19 SINGLE n 1.74 0.03 1.74 0.03 +XCU O59 W12 SINGLE n 1.74 0.03 1.74 0.03 +XCU O59 W14 SINGLE n 1.74 0.03 1.74 0.03 +XCU O59 W19 SINGLE n 1.74 0.03 1.74 0.03 +XCU O60 W13 SINGLE n 1.74 0.03 1.74 0.03 +XCU O60 W15 SINGLE n 1.74 0.03 1.74 0.03 +XCU O60 W16 SINGLE n 1.74 0.03 1.74 0.03 +XCU O61 W17 SINGLE n 1.74 0.03 1.74 0.03 +XCU O61 W18 SINGLE n 1.74 0.03 1.74 0.03 +XCU O62 W20 SINGLE n 1.74 0.03 1.74 0.03 +XCU O62 W21 SINGLE n 1.74 0.03 1.74 0.03 +XCU O62 W22 SINGLE n 1.74 0.03 1.74 0.03 +XCU O63 W14 SINGLE n 1.74 0.03 1.74 0.03 +XCU O63 W20 SINGLE n 1.74 0.03 1.74 0.03 +XCU O64 W15 SINGLE n 1.74 0.03 1.74 0.03 +XCU O64 W20 SINGLE n 1.74 0.03 1.74 0.03 +XCU O65 W16 SINGLE n 1.74 0.03 1.74 0.03 +XCU O65 W21 SINGLE n 1.74 0.03 1.74 0.03 +XCU O66 W17 SINGLE n 1.74 0.03 1.74 0.03 +XCU O66 W21 SINGLE n 1.74 0.03 1.74 0.03 +XCU O67 W18 SINGLE n 1.74 0.03 1.74 0.03 +XCU O67 W22 SINGLE n 1.74 0.03 1.74 0.03 +XCU O68 W19 SINGLE n 1.74 0.03 1.74 0.03 +XCU O68 W22 SINGLE n 1.74 0.03 1.74 0.03 +XCU O69 W20 SINGLE n 1.74 0.03 1.74 0.03 +XCU O69 W22 SINGLE n 1.74 0.03 1.74 0.03 +XCU O70 W20 SINGLE n 1.74 0.03 1.74 0.03 +XCU O71 W20 SINGLE n 1.74 0.03 1.74 0.03 +XCU O71 W21 SINGLE n 1.74 0.03 1.74 0.03 +XCU O72 W21 SINGLE n 1.74 0.03 1.74 0.03 +XCU O73 W21 SINGLE n 1.74 0.03 1.74 0.03 +XCU O73 W22 SINGLE n 1.74 0.03 1.74 0.03 +XCU O74 W22 SINGLE n 1.74 0.03 1.74 0.03 +XCU O75 W12 SINGLE n 1.74 0.03 1.74 0.03 +XCU O75 CU1 SINGLE n 1.94 0.03 1.94 0.03 +XCU O76 W13 SINGLE n 1.74 0.03 1.74 0.03 +XCU O76 CU1 SINGLE n 1.94 0.03 1.94 0.03 +XCU O77 W17 SINGLE n 1.74 0.03 1.74 0.03 +XCU O77 CU1 SINGLE n 1.94 0.03 1.94 0.03 +XCU O78 W18 SINGLE n 1.74 0.03 1.74 0.03 +XCU O78 CU1 SINGLE n 1.94 0.03 1.94 0.03 +XCU O59 P2 SINGLE n 1.538 0.0200 1.538 0.0200 +XCU O60 P2 DOUBLE n 1.538 0.0200 1.538 0.0200 +XCU O61 P2 SINGLE n 1.538 0.0200 1.538 0.0200 +XCU O62 P2 SINGLE n 1.538 0.0200 1.538 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +XCU W12 O41 W13 109.47 5.0 +XCU W12 O43 W14 109.47 5.0 +XCU W12 O46 W19 109.47 5.0 +XCU W12 O59 P2 109.47 5.0 +XCU W12 O59 W14 109.47 5.0 +XCU W12 O59 W19 109.47 5.0 +XCU W12 O75 CU1 109.47 5.0 +XCU W13 O44 W15 109.47 5.0 +XCU W13 O45 W16 109.47 5.0 +XCU W13 O60 P2 109.47 5.0 +XCU W13 O60 W15 109.47 5.0 +XCU W13 O60 W16 109.47 5.0 +XCU W13 O76 CU1 109.47 5.0 +XCU W14 O47 W19 109.47 5.0 +XCU W14 O49 W15 109.47 5.0 +XCU W14 O59 P2 109.47 5.0 +XCU W14 O59 W19 109.47 5.0 +XCU W14 O63 W20 109.47 5.0 +XCU W15 O51 W16 109.47 5.0 +XCU W15 O60 P2 109.47 5.0 +XCU W15 O60 W16 109.47 5.0 +XCU W15 O64 W20 109.47 5.0 +XCU W16 O53 W17 109.47 5.0 +XCU W16 O60 P2 109.47 5.0 +XCU W16 O65 W21 109.47 5.0 +XCU W19 O57 W18 109.47 5.0 +XCU W19 O59 P2 109.47 5.0 +XCU W19 O68 W22 109.47 5.0 +XCU W17 O55 W18 109.47 5.0 +XCU W17 O61 P2 109.47 5.0 +XCU W17 O61 W18 109.47 5.0 +XCU W17 O66 W21 109.47 5.0 +XCU W17 O77 CU1 109.47 5.0 +XCU W18 O61 P2 109.47 5.0 +XCU W18 O67 W22 109.47 5.0 +XCU W18 O78 CU1 109.47 5.0 +XCU W20 O62 P2 109.47 5.0 +XCU W20 O62 W21 109.47 5.0 +XCU W20 O62 W22 109.47 5.0 +XCU W20 O69 W22 109.47 5.0 +XCU W20 O71 W21 109.47 5.0 +XCU W21 O62 P2 109.47 5.0 +XCU W21 O62 W22 109.47 5.0 +XCU W21 O73 W22 109.47 5.0 +XCU W22 O62 P2 109.47 5.0 +XCU O59 P2 O60 109.433 3.00 +XCU O59 P2 O61 109.433 3.00 +XCU O59 P2 O62 109.433 3.00 +XCU O60 P2 O61 109.433 3.00 +XCU O60 P2 O62 109.433 3.00 +XCU O61 P2 O62 109.433 3.00 +XCU O75 CU1 O76 90.07 4.93 +XCU O75 CU1 O77 180.0 7.85 +XCU O75 CU1 O78 90.07 4.93 +XCU O76 CU1 O77 90.07 4.93 +XCU O76 CU1 O78 180.0 7.85 +XCU O77 CU1 O78 90.07 4.93 +XCU O40 W12 O41 89.68 7.0 +XCU O40 W12 O43 89.68 7.0 +XCU O40 W12 O46 89.68 7.0 +XCU O40 W12 O59 168.94 8.32 +XCU O40 W12 O75 89.68 7.0 +XCU O41 W12 O43 89.68 7.0 +XCU O41 W12 O46 168.94 8.32 +XCU O41 W12 O59 89.68 7.0 +XCU O41 W12 O75 89.68 7.0 +XCU O43 W12 O46 89.68 7.0 +XCU O43 W12 O59 89.68 7.0 +XCU O43 W12 O75 168.32 7.43 +XCU O46 W12 O59 89.68 7.0 +XCU O46 W12 O75 89.68 7.0 +XCU O59 W12 O75 89.68 7.0 +XCU O41 W13 O42 89.68 7.0 +XCU O41 W13 O44 89.68 7.0 +XCU O41 W13 O45 168.94 8.32 +XCU O41 W13 O60 89.68 7.0 +XCU O41 W13 O76 89.68 7.0 +XCU O42 W13 O44 89.68 7.0 +XCU O42 W13 O45 89.68 7.0 +XCU O42 W13 O60 168.94 8.32 +XCU O42 W13 O76 89.68 7.0 +XCU O44 W13 O45 89.68 7.0 +XCU O44 W13 O60 89.68 7.0 +XCU O44 W13 O76 168.32 7.43 +XCU O45 W13 O60 89.68 7.0 +XCU O45 W13 O76 89.68 7.0 +XCU O60 W13 O76 89.68 7.0 +XCU O43 W14 O47 89.68 7.0 +XCU O43 W14 O48 89.68 7.0 +XCU O43 W14 O49 89.68 7.0 +XCU O43 W14 O59 89.68 7.0 +XCU O43 W14 O63 168.94 8.32 +XCU O47 W14 O48 89.68 7.0 +XCU O47 W14 O49 168.94 8.32 +XCU O47 W14 O59 89.68 7.0 +XCU O47 W14 O63 89.68 7.0 +XCU O48 W14 O49 89.68 7.0 +XCU O48 W14 O59 168.32 7.43 +XCU O48 W14 O63 89.68 7.0 +XCU O49 W14 O59 89.68 7.0 +XCU O49 W14 O63 89.68 7.0 +XCU O59 W14 O63 89.68 7.0 +XCU O44 W15 O49 89.68 7.0 +XCU O44 W15 O50 89.68 7.0 +XCU O44 W15 O51 89.68 7.0 +XCU O44 W15 O60 89.68 7.0 +XCU O44 W15 O64 168.94 8.32 +XCU O49 W15 O50 89.68 7.0 +XCU O49 W15 O51 168.94 8.32 +XCU O49 W15 O60 89.68 7.0 +XCU O49 W15 O64 89.68 7.0 +XCU O50 W15 O51 89.68 7.0 +XCU O50 W15 O60 168.32 7.43 +XCU O50 W15 O64 89.68 7.0 +XCU O51 W15 O60 89.68 7.0 +XCU O51 W15 O64 89.68 7.0 +XCU O60 W15 O64 89.68 7.0 +XCU O45 W16 O51 89.68 7.0 +XCU O45 W16 O52 89.68 7.0 +XCU O45 W16 O53 89.68 7.0 +XCU O45 W16 O60 89.68 7.0 +XCU O45 W16 O65 168.94 8.32 +XCU O51 W16 O52 89.68 7.0 +XCU O51 W16 O53 168.94 8.32 +XCU O51 W16 O60 89.68 7.0 +XCU O51 W16 O65 89.68 7.0 +XCU O52 W16 O53 89.68 7.0 +XCU O52 W16 O60 168.32 7.43 +XCU O52 W16 O65 89.68 7.0 +XCU O53 W16 O60 89.68 7.0 +XCU O53 W16 O65 89.68 7.0 +XCU O60 W16 O65 89.68 7.0 +XCU O53 W17 O54 89.68 7.0 +XCU O53 W17 O55 168.94 8.32 +XCU O53 W17 O61 89.68 7.0 +XCU O53 W17 O66 89.68 7.0 +XCU O53 W17 O77 89.68 7.0 +XCU O54 W17 O55 89.68 7.0 +XCU O54 W17 O61 168.94 8.32 +XCU O54 W17 O66 89.68 7.0 +XCU O54 W17 O77 89.68 7.0 +XCU O55 W17 O61 89.68 7.0 +XCU O55 W17 O66 89.68 7.0 +XCU O55 W17 O77 89.68 7.0 +XCU O61 W17 O66 89.68 7.0 +XCU O61 W17 O77 89.68 7.0 +XCU O66 W17 O77 168.32 7.43 +XCU O55 W18 O56 89.68 7.0 +XCU O55 W18 O57 168.94 8.32 +XCU O55 W18 O61 89.68 7.0 +XCU O55 W18 O67 89.68 7.0 +XCU O55 W18 O78 89.68 7.0 +XCU O56 W18 O57 89.68 7.0 +XCU O56 W18 O61 168.94 8.32 +XCU O56 W18 O67 89.68 7.0 +XCU O56 W18 O78 89.68 7.0 +XCU O57 W18 O61 89.68 7.0 +XCU O57 W18 O67 89.68 7.0 +XCU O57 W18 O78 89.68 7.0 +XCU O61 W18 O67 89.68 7.0 +XCU O61 W18 O78 89.68 7.0 +XCU O67 W18 O78 168.32 7.43 +XCU O46 W19 O47 89.68 7.0 +XCU O46 W19 O57 89.68 7.0 +XCU O46 W19 O58 89.68 7.0 +XCU O46 W19 O59 89.68 7.0 +XCU O46 W19 O68 168.94 8.32 +XCU O47 W19 O57 168.94 8.32 +XCU O47 W19 O58 89.68 7.0 +XCU O47 W19 O59 89.68 7.0 +XCU O47 W19 O68 89.68 7.0 +XCU O57 W19 O58 89.68 7.0 +XCU O57 W19 O59 89.68 7.0 +XCU O57 W19 O68 89.68 7.0 +XCU O58 W19 O59 168.32 7.43 +XCU O58 W19 O68 89.68 7.0 +XCU O59 W19 O68 89.68 7.0 +XCU O62 W20 O63 89.68 7.0 +XCU O62 W20 O64 89.68 7.0 +XCU O62 W20 O69 89.68 7.0 +XCU O62 W20 O70 168.94 8.32 +XCU O62 W20 O71 89.68 7.0 +XCU O63 W20 O64 89.68 7.0 +XCU O63 W20 O69 89.68 7.0 +XCU O63 W20 O70 89.68 7.0 +XCU O63 W20 O71 168.94 8.32 +XCU O64 W20 O69 168.32 7.43 +XCU O64 W20 O70 89.68 7.0 +XCU O64 W20 O71 89.68 7.0 +XCU O69 W20 O70 89.68 7.0 +XCU O69 W20 O71 89.68 7.0 +XCU O70 W20 O71 89.68 7.0 +XCU O62 W21 O65 89.68 7.0 +XCU O62 W21 O66 89.68 7.0 +XCU O62 W21 O71 89.68 7.0 +XCU O62 W21 O72 168.94 8.32 +XCU O62 W21 O73 89.68 7.0 +XCU O65 W21 O66 89.68 7.0 +XCU O65 W21 O71 89.68 7.0 +XCU O65 W21 O72 89.68 7.0 +XCU O65 W21 O73 168.94 8.32 +XCU O66 W21 O71 168.32 7.43 +XCU O66 W21 O72 89.68 7.0 +XCU O66 W21 O73 89.68 7.0 +XCU O71 W21 O72 89.68 7.0 +XCU O71 W21 O73 89.68 7.0 +XCU O72 W21 O73 89.68 7.0 +XCU O62 W22 O67 89.68 7.0 +XCU O62 W22 O68 89.68 7.0 +XCU O62 W22 O69 89.68 7.0 +XCU O62 W22 O73 89.68 7.0 +XCU O62 W22 O74 168.94 8.32 +XCU O67 W22 O68 89.68 7.0 +XCU O67 W22 O69 168.94 8.32 +XCU O67 W22 O73 89.68 7.0 +XCU O67 W22 O74 89.68 7.0 +XCU O68 W22 O69 89.68 7.0 +XCU O68 W22 O73 168.32 7.43 +XCU O68 W22 O74 89.68 7.0 +XCU O69 W22 O73 89.68 7.0 +XCU O69 W22 O74 89.68 7.0 +XCU O73 W22 O74 89.68 7.0 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +XCU chir_1 P2 O59 O61 O62 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +XCU acedrg 311 'dictionary generator' +XCU 'acedrg_database' 12 'data source' +XCU rdkit 2019.09.1 'Chemoinformatics tool' +XCU servalcat 0.4.93 'optimization tool' +XCU metalCoord 0.1.63 'metal coordination analysis' diff --git a/x/XTX.cif b/x/XTX.cif new file mode 100644 index 000000000..10a33b645 --- /dev/null +++ b/x/XTX.cif @@ -0,0 +1,82 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +XTX XTX "tris($l^{3}-oxidanylidynemethyl)manganese" NON-POLYMER 6 6 . + +data_comp_XTX +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +XTX MN1 MN1 MN MN 6.00 10.245 8.309 -13.878 +XTX C1 C1 C C -2 10.774 6.644 -14.309 +XTX C2 C2 C C -2 11.370 8.985 -15.110 +XTX C3 C3 C C -2 8.944 8.216 -15.118 +XTX O1 O1 O O 0 11.133 5.515 -14.601 +XTX O2 O2 O O 0 12.133 9.444 -15.944 +XTX O3 O3 O O 0 8.062 8.153 -15.959 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +XTX C1 C(O) +XTX C2 C(O) +XTX C3 C(O) +XTX O1 O(C) +XTX O2 O(C) +XTX O3 O(C) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +XTX C2 MN1 SINGLE n 1.8 0.04 1.8 0.04 +XTX C1 MN1 SINGLE n 1.8 0.04 1.8 0.04 +XTX MN1 C3 SINGLE n 1.8 0.04 1.8 0.04 +XTX C2 O2 DOUBLE n 1.220 0.0200 1.220 0.0200 +XTX C1 O1 DOUBLE n 1.220 0.0200 1.220 0.0200 +XTX C3 O3 DOUBLE n 1.220 0.0200 1.220 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +XTX MN1 C2 O2 180.00 5.0 +XTX MN1 C1 O1 180.00 5.0 +XTX MN1 C3 O3 180.00 5.0 +XTX C3 MN1 C1 90.0 5.0 +XTX C3 MN1 C2 90.0 5.0 +XTX C1 MN1 C2 90.0 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +XTX acedrg 311 'dictionary generator' +XTX 'acedrg_database' 12 'data source' +XTX rdkit 2019.09.1 'Chemoinformatics tool' +XTX servalcat 0.4.93 'optimization tool' +XTX metalCoord 0.1.63 'metal coordination analysis' diff --git a/y/YBT.cif b/y/YBT.cif index a4d20d5eb..de69195b6 100644 --- a/y/YBT.cif +++ b/y/YBT.cif @@ -7,52 +7,53 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -YBT YBT 'BIS-(2-HYDROXYETHYL)AMINO-TRIS(HYDRO' NON-POLYMER 34 15 . +YBT YBT "BIS-(2-HYDROXYETHYL)AMINO-TRIS(HYDROXYMETHYL)METHANE YTTRIUM" NON-POLYMER 33 14 . data_comp_YBT loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -YBT O3 O OH1 0.000 0.000 0.000 0.000 -YBT HO3 H H 0.000 0.021 0.964 0.070 -YBT C4 C CH2 0.000 -1.262 -0.485 0.473 -YBT H41 H H 0.000 -1.823 -0.864 -0.384 -YBT H42 H H 0.000 -1.802 0.352 0.920 -YBT C1 C CT 0.000 -1.096 -1.612 1.522 -YBT C2 C CH2 0.000 -0.481 -2.852 0.897 -YBT H21 H H 0.000 0.423 -2.562 0.358 -YBT H22 H H 0.000 -1.198 -3.284 0.196 -YBT O1 O O 0.000 -0.141 -3.849 1.931 -YBT HO1 H H 0.000 0.319 -4.734 1.638 -YBT C3 C CH2 0.000 -2.569 -1.996 1.917 -YBT H31 H H 0.000 -3.082 -2.421 1.052 -YBT H32 H H 0.000 -3.102 -1.105 2.255 -YBT O2 O O 0.000 -2.532 -2.975 2.988 -YBT HO2 H H 0.000 -3.415 -3.476 3.215 -YBT N1 N NT 0.000 -0.345 -1.231 2.861 -YBT Y1 Y Y 0.000 -0.602 -3.511 4.254 -YBT C7 C CH2 0.000 1.163 -1.012 2.681 -YBT H71 H H 0.000 1.328 0.038 2.430 -YBT H72 H H 0.000 1.502 -1.640 1.854 -YBT C8 C CH2 0.000 1.941 -1.362 3.936 -YBT H81 H H 0.000 1.651 -0.697 4.752 -YBT H82 H H 0.000 3.013 -1.263 3.751 -YBT O5 O O 0.000 1.635 -2.734 4.296 -YBT HO5 H H 0.000 2.402 -3.380 4.573 -YBT C5 C CH2 0.000 -0.912 -0.035 3.626 -YBT H51 H H 0.000 -1.502 0.553 2.919 -YBT H52 H H 0.000 -0.065 0.560 3.974 -YBT C6 C CH2 0.000 -1.770 -0.420 4.795 -YBT H61 H H 0.000 -2.771 -0.671 4.437 -YBT H62 H H 0.000 -1.833 0.424 5.486 -YBT O4 O O 0.000 -1.192 -1.575 5.486 -YBT HO4 H H 0.000 -1.041 -1.546 6.515 +YBT Y1 Y1 Y Y 0.00 39.692 39.989 6.734 +YBT O1 O1 O OH1 0 40.787 39.589 4.897 +YBT O2 O2 O OH1 0 38.255 38.486 5.828 +YBT O3 O3 O OH1 0 38.332 42.368 2.713 +YBT O4 O4 O OH1 0 38.293 40.597 8.355 +YBT O5 O5 O OH1 0 41.051 41.696 7.202 +YBT N1 N1 N N30 1 38.534 41.424 5.641 +YBT C1 C1 C CT 0 38.515 40.524 4.397 +YBT C2 C2 C CH2 0 39.931 40.122 3.882 +YBT C3 C3 C CH2 0 37.814 39.153 4.640 +YBT C4 C4 C CH2 0 37.771 41.144 3.179 +YBT C5 C5 C CH2 0 37.241 41.677 6.365 +YBT C6 C6 C CH2 0 37.084 40.979 7.717 +YBT C7 C7 C CH2 0 39.409 42.643 5.629 +YBT C8 C8 C CH2 0 40.272 42.837 6.875 +YBT HO1 HO1 H H 0 40.774 38.743 4.865 +YBT HO2 HO2 H H 0 37.629 38.460 6.391 +YBT HO3 HO3 H H 0 37.879 42.645 2.054 +YBT HO4 HO4 H H 0 38.612 41.260 8.768 +YBT HO5 HO5 H H 0 41.710 41.641 6.672 +YBT H21 H21 H H 0 39.847 39.454 3.161 +YBT H22 H22 H H 0 40.375 40.907 3.487 +YBT H31 H31 H H 0 36.840 39.295 4.710 +YBT H32 H32 H H 0 37.960 38.555 3.870 +YBT H41 H41 H H 0 37.770 40.499 2.432 +YBT H42 H42 H H 0 36.831 41.308 3.426 +YBT H51 H51 H H 0 36.491 41.403 5.799 +YBT H52 H52 H H 0 37.134 42.639 6.519 +YBT H61 H61 H H 0 36.593 41.576 8.319 +YBT H62 H62 H H 0 36.533 40.178 7.593 +YBT H71 H71 H H 0 38.853 43.444 5.516 +YBT H72 H72 H H 0 40.006 42.616 4.860 +YBT H81 H81 H H 0 40.871 43.599 6.731 +YBT H82 H82 H H 0 39.693 43.056 7.634 loop_ _chem_comp_tree.comp_id @@ -60,91 +61,130 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -YBT O3 n/a C4 START -YBT HO3 O3 . . -YBT C4 O3 C1 . -YBT H41 C4 . . -YBT H42 C4 . . -YBT C1 C4 N1 . -YBT C2 C1 O1 . -YBT H21 C2 . . -YBT H22 C2 . . -YBT O1 C2 HO1 . -YBT HO1 O1 . . -YBT C3 C1 O2 . -YBT H31 C3 . . -YBT H32 C3 . . -YBT O2 C3 HO2 . -YBT HO2 O2 . . -YBT N1 C1 C5 . -YBT Y1 N1 . . -YBT C7 N1 C8 . -YBT H71 C7 . . -YBT H72 C7 . . -YBT C8 C7 O5 . -YBT H81 C8 . . -YBT H82 C8 . . -YBT O5 C8 HO5 . -YBT HO5 O5 . . -YBT C5 N1 C6 . -YBT H51 C5 . . -YBT H52 C5 . . -YBT C6 C5 O4 . -YBT H61 C6 . . -YBT H62 C6 . . -YBT O4 C6 HO4 . -YBT HO4 O4 . END -YBT Y1 O1 . ADD -YBT Y1 O2 . ADD -YBT Y1 O4 . ADD -YBT Y1 O5 . ADD +YBT O3 n/a C4 START +YBT HO3 O3 . . +YBT C4 O3 C1 . +YBT H41 C4 . . +YBT H42 C4 . . +YBT C1 C4 N1 . +YBT C2 C1 O1 . +YBT H21 C2 . . +YBT H22 C2 . . +YBT O1 C2 HO1 . +YBT HO1 O1 . . +YBT C3 C1 O2 . +YBT H31 C3 . . +YBT H32 C3 . . +YBT O2 C3 HO2 . +YBT HO2 O2 . . +YBT N1 C1 C5 . +YBT Y1 N1 . . +YBT C7 N1 C8 . +YBT H71 C7 . . +YBT H72 C7 . . +YBT C8 C7 O5 . +YBT H81 C8 . . +YBT H82 C8 . . +YBT O5 C8 HO5 . +YBT HO5 O5 . . +YBT C5 N1 C6 . +YBT H51 C5 . . +YBT H52 C5 . . +YBT C6 C5 O4 . +YBT H61 C6 . . +YBT H62 C6 . . +YBT O4 C6 HO4 . +YBT HO4 O4 . END +YBT Y1 O1 . ADD +YBT Y1 O2 . ADD +YBT Y1 O4 . ADD +YBT Y1 O5 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +YBT O1 O(CCHH)(H) +YBT O2 O(CCHH)(H) +YBT O3 O(CCHH)(H) +YBT O4 O(CCHH)(H) +YBT O5 O(CCHH)(H) +YBT N1 N(CCHH)2(CC3) +YBT C1 C(CHHO)3(NCC) +YBT C2 C(CCCN)(OH)(H)2 +YBT C3 C(CCCN)(OH)(H)2 +YBT C4 C(CCCN)(OH)(H)2 +YBT C5 C(CHHO)(NCC)(H)2 +YBT C6 C(CHHN)(OH)(H)2 +YBT C7 C(CHHO)(NCC)(H)2 +YBT C8 C(CHHN)(OH)(H)2 +YBT HO1 H(OC) +YBT HO2 H(OC) +YBT HO3 H(OC) +YBT HO4 H(OC) +YBT HO5 H(OC) +YBT H21 H(CCHO) +YBT H22 H(CCHO) +YBT H31 H(CCHO) +YBT H32 H(CCHO) +YBT H41 H(CCHO) +YBT H42 H(CCHO) +YBT H51 H(CCHN) +YBT H52 H(CCHN) +YBT H61 H(CCHO) +YBT H62 H(CCHO) +YBT H71 H(CCHN) +YBT H72 H(CCHN) +YBT H81 H(CCHO) +YBT H82 H(CCHO) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -YBT Y1 O1 single 2.315 0.020 2.315 0.020 -YBT Y1 O2 single 2.315 0.020 2.315 0.020 -YBT Y1 O4 single 2.315 0.020 2.315 0.020 -YBT Y1 O5 single 2.315 0.020 2.315 0.020 -YBT Y1 N1 single 2.485 0.020 2.485 0.020 -YBT O1 C2 single 1.420 0.020 1.420 0.020 -YBT HO1 O1 single 0.970 0.012 0.839 0.014 -YBT O2 C3 single 1.420 0.020 1.420 0.020 -YBT HO2 O2 single 0.970 0.012 0.839 0.014 -YBT C4 O3 single 1.432 0.020 1.432 0.020 -YBT HO3 O3 single 0.970 0.012 0.839 0.014 -YBT O4 C6 single 1.420 0.020 1.420 0.020 -YBT HO4 O4 single 0.970 0.012 0.839 0.014 -YBT O5 C8 single 1.420 0.020 1.420 0.020 -YBT HO5 O5 single 0.970 0.012 0.839 0.014 -YBT N1 C1 single 1.472 0.020 1.472 0.020 -YBT C5 N1 single 1.469 0.020 1.469 0.020 -YBT C7 N1 single 1.469 0.020 1.469 0.020 -YBT C2 C1 single 1.524 0.020 1.524 0.020 -YBT C3 C1 single 1.524 0.020 1.524 0.020 -YBT C1 C4 single 1.524 0.020 1.524 0.020 -YBT H21 C2 single 1.089 0.010 0.989 0.005 -YBT H22 C2 single 1.089 0.010 0.989 0.005 -YBT H31 C3 single 1.089 0.010 0.989 0.005 -YBT H32 C3 single 1.089 0.010 0.989 0.005 -YBT H41 C4 single 1.089 0.010 0.989 0.005 -YBT H42 C4 single 1.089 0.010 0.989 0.005 -YBT C6 C5 single 1.524 0.020 1.524 0.020 -YBT H51 C5 single 1.089 0.010 0.989 0.005 -YBT H52 C5 single 1.089 0.010 0.989 0.005 -YBT H61 C6 single 1.089 0.010 0.989 0.005 -YBT H62 C6 single 1.089 0.010 0.989 0.005 -YBT C8 C7 single 1.524 0.020 1.524 0.020 -YBT H71 C7 single 1.089 0.010 0.989 0.005 -YBT H72 C7 single 1.089 0.010 0.989 0.005 -YBT H81 C8 single 1.089 0.010 0.989 0.005 -YBT H82 C8 single 1.089 0.010 0.989 0.005 +YBT Y1 O1 SINGLE n 2.35 0.08 2.35 0.08 +YBT Y1 O2 SINGLE n 2.35 0.08 2.35 0.08 +YBT Y1 O4 SINGLE n 2.35 0.08 2.35 0.08 +YBT Y1 O5 SINGLE n 2.35 0.08 2.35 0.08 +YBT Y1 N1 SINGLE n 2.41 0.08 2.41 0.08 +YBT O1 C2 SINGLE n 1.419 0.0200 1.419 0.0200 +YBT O2 C3 SINGLE n 1.419 0.0200 1.419 0.0200 +YBT O3 C4 SINGLE n 1.419 0.0200 1.419 0.0200 +YBT O4 C6 SINGLE n 1.418 0.0127 1.418 0.0127 +YBT O5 C8 SINGLE n 1.418 0.0127 1.418 0.0127 +YBT N1 C1 SINGLE n 1.499 0.0100 1.499 0.0100 +YBT N1 C5 SINGLE n 1.477 0.0100 1.477 0.0100 +YBT N1 C7 SINGLE n 1.477 0.0100 1.477 0.0100 +YBT C1 C2 SINGLE n 1.536 0.0100 1.536 0.0100 +YBT C1 C3 SINGLE n 1.536 0.0100 1.536 0.0100 +YBT C1 C4 SINGLE n 1.536 0.0100 1.536 0.0100 +YBT C5 C6 SINGLE n 1.508 0.0200 1.508 0.0200 +YBT C7 C8 SINGLE n 1.508 0.0200 1.508 0.0200 +YBT O1 HO1 SINGLE n 0.972 0.0180 0.846 0.0200 +YBT O2 HO2 SINGLE n 0.972 0.0180 0.846 0.0200 +YBT O3 HO3 SINGLE n 0.972 0.0180 0.846 0.0200 +YBT O4 HO4 SINGLE n 0.972 0.0180 0.846 0.0200 +YBT O5 HO5 SINGLE n 0.972 0.0180 0.846 0.0200 +YBT C2 H21 SINGLE n 1.092 0.0100 0.985 0.0100 +YBT C2 H22 SINGLE n 1.092 0.0100 0.985 0.0100 +YBT C3 H31 SINGLE n 1.092 0.0100 0.985 0.0100 +YBT C3 H32 SINGLE n 1.092 0.0100 0.985 0.0100 +YBT C4 H41 SINGLE n 1.092 0.0100 0.985 0.0100 +YBT C4 H42 SINGLE n 1.092 0.0100 0.985 0.0100 +YBT C5 H51 SINGLE n 1.092 0.0100 0.980 0.0176 +YBT C5 H52 SINGLE n 1.092 0.0100 0.980 0.0176 +YBT C6 H61 SINGLE n 1.092 0.0100 0.980 0.0132 +YBT C6 H62 SINGLE n 1.092 0.0100 0.980 0.0132 +YBT C7 H71 SINGLE n 1.092 0.0100 0.980 0.0176 +YBT C7 H72 SINGLE n 1.092 0.0100 0.980 0.0176 +YBT C8 H81 SINGLE n 1.092 0.0100 0.980 0.0132 +YBT C8 H82 SINGLE n 1.092 0.0100 0.980 0.0132 loop_ _chem_comp_angle.comp_id @@ -153,83 +193,83 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -YBT HO3 O3 C4 109.470 3.000 -YBT O3 C4 H41 109.470 3.000 -YBT O3 C4 H42 109.470 3.000 -YBT O3 C4 C1 109.470 3.000 -YBT H41 C4 H42 107.900 3.000 -YBT H41 C4 C1 109.470 3.000 -YBT H42 C4 C1 109.470 3.000 -YBT C4 C1 C2 111.000 3.000 -YBT C4 C1 C3 111.000 3.000 -YBT C4 C1 N1 109.500 3.000 -YBT C2 C1 C3 111.000 3.000 -YBT C2 C1 N1 109.500 3.000 -YBT C3 C1 N1 109.500 3.000 -YBT C1 C2 H21 109.470 3.000 -YBT C1 C2 H22 109.470 3.000 -YBT C1 C2 O1 109.500 3.000 -YBT H21 C2 H22 107.900 3.000 -YBT H21 C2 O1 109.470 3.000 -YBT H22 C2 O1 109.470 3.000 -YBT C2 O1 HO1 120.000 3.000 -YBT C2 O1 Y1 120.000 3.000 -YBT HO1 O1 Y1 120.000 3.000 -YBT C1 C3 H31 109.470 3.000 -YBT C1 C3 H32 109.470 3.000 -YBT C1 C3 O2 109.500 3.000 -YBT H31 C3 H32 107.900 3.000 -YBT H31 C3 O2 109.470 3.000 -YBT H32 C3 O2 109.470 3.000 -YBT C3 O2 HO2 120.000 3.000 -YBT C3 O2 Y1 120.000 3.000 -YBT HO2 O2 Y1 120.000 3.000 -YBT C1 N1 Y1 109.500 3.000 -YBT C1 N1 C7 109.500 3.000 -YBT C1 N1 C5 109.500 3.000 -YBT Y1 N1 C7 109.500 3.000 -YBT Y1 N1 C5 109.500 3.000 -YBT C7 N1 C5 109.470 3.000 -YBT N1 Y1 O1 66.286 3.000 -YBT N1 Y1 O2 144.000 3.000 -YBT N1 Y1 O4 66.400 3.000 -YBT N1 Y1 O5 72.000 3.000 -YBT O1 Y1 O2 70.749 3.000 -YBT O1 Y1 O4 131.952 3.000 -YBT O2 Y1 O4 83.692 3.000 -YBT O1 Y1 O5 83.191 3.000 -YBT O2 Y1 O5 72.000 3.000 -YBT O4 Y1 O5 87.593 3.000 -YBT N1 C7 H71 109.470 3.000 -YBT N1 C7 H72 109.470 3.000 -YBT N1 C7 C8 109.470 3.000 -YBT H71 C7 H72 107.900 3.000 -YBT H71 C7 C8 109.470 3.000 -YBT H72 C7 C8 109.470 3.000 -YBT C7 C8 H81 109.470 3.000 -YBT C7 C8 H82 109.470 3.000 -YBT C7 C8 O5 109.470 3.000 -YBT H81 C8 H82 107.900 3.000 -YBT H81 C8 O5 109.470 3.000 -YBT H82 C8 O5 109.470 3.000 -YBT C8 O5 HO5 120.000 3.000 -YBT C8 O5 Y1 120.000 3.000 -YBT HO5 O5 Y1 120.000 3.000 -YBT N1 C5 H51 109.470 3.000 -YBT N1 C5 H52 109.470 3.000 -YBT N1 C5 C6 109.470 3.000 -YBT H51 C5 H52 107.900 3.000 -YBT H51 C5 C6 109.470 3.000 -YBT H52 C5 C6 109.470 3.000 -YBT C5 C6 H61 109.470 3.000 -YBT C5 C6 H62 109.470 3.000 -YBT C5 C6 O4 109.470 3.000 -YBT H61 C6 H62 107.900 3.000 -YBT H61 C6 O4 109.470 3.000 -YBT H62 C6 O4 109.470 3.000 -YBT C6 O4 HO4 120.000 3.000 -YBT C6 O4 Y1 120.000 3.000 -YBT HO4 O4 Y1 120.000 3.000 +YBT Y1 O1 C2 109.47 5.0 +YBT Y1 O1 HO1 109.47 5.0 +YBT Y1 O2 C3 109.47 5.0 +YBT Y1 O2 HO2 109.47 5.0 +YBT Y1 O4 C6 109.47 5.0 +YBT Y1 O4 HO4 109.47 5.0 +YBT Y1 O5 C8 109.47 5.0 +YBT Y1 O5 HO5 109.47 5.0 +YBT Y1 N1 C1 109.47 5.0 +YBT Y1 N1 C5 109.47 5.0 +YBT Y1 N1 C7 109.47 5.0 +YBT C2 O1 HO1 108.970 3.00 +YBT C3 O2 HO2 108.970 3.00 +YBT C4 O3 HO3 108.970 3.00 +YBT C6 O4 HO4 108.837 3.00 +YBT C8 O5 HO5 108.837 3.00 +YBT C1 N1 C5 114.697 1.50 +YBT C1 N1 C7 114.697 1.50 +YBT C5 N1 C7 112.624 3.00 +YBT N1 C1 C2 110.390 3.00 +YBT N1 C1 C3 110.390 3.00 +YBT N1 C1 C4 110.390 3.00 +YBT C2 C1 C3 108.480 3.00 +YBT C2 C1 C4 108.480 3.00 +YBT C3 C1 C4 108.480 3.00 +YBT O1 C2 C1 112.513 1.50 +YBT O1 C2 H21 109.273 1.50 +YBT O1 C2 H22 109.273 1.50 +YBT C1 C2 H21 109.081 1.50 +YBT C1 C2 H22 109.081 1.50 +YBT H21 C2 H22 108.115 1.50 +YBT O2 C3 C1 112.513 1.50 +YBT O2 C3 H31 109.273 1.50 +YBT O2 C3 H32 109.273 1.50 +YBT C1 C3 H31 109.081 1.50 +YBT C1 C3 H32 109.081 1.50 +YBT H31 C3 H32 108.115 1.50 +YBT O3 C4 C1 112.513 1.50 +YBT O3 C4 H41 109.273 1.50 +YBT O3 C4 H42 109.273 1.50 +YBT C1 C4 H41 109.081 1.50 +YBT C1 C4 H42 109.081 1.50 +YBT H41 C4 H42 108.115 1.50 +YBT N1 C5 C6 113.295 1.50 +YBT N1 C5 H51 108.928 1.50 +YBT N1 C5 H52 108.928 1.50 +YBT C6 C5 H51 108.955 1.50 +YBT C6 C5 H52 108.955 1.50 +YBT H51 C5 H52 107.982 1.50 +YBT O4 C6 C5 110.758 3.00 +YBT O4 C6 H61 109.382 1.50 +YBT O4 C6 H62 109.382 1.50 +YBT C5 C6 H61 109.482 1.50 +YBT C5 C6 H62 109.482 1.50 +YBT H61 C6 H62 108.068 1.50 +YBT N1 C7 C8 113.295 1.50 +YBT N1 C7 H71 108.928 1.50 +YBT N1 C7 H72 108.928 1.50 +YBT C8 C7 H71 108.955 1.50 +YBT C8 C7 H72 108.955 1.50 +YBT H71 C7 H72 107.982 1.50 +YBT O5 C8 C7 110.758 3.00 +YBT O5 C8 H81 109.382 1.50 +YBT O5 C8 H82 109.382 1.50 +YBT C7 C8 H81 109.482 1.50 +YBT C7 C8 H82 109.482 1.50 +YBT H81 C8 H82 108.068 1.50 +YBT O1 Y1 O2 90.0 5.0 +YBT O1 Y1 O4 180.0 5.0 +YBT O1 Y1 O5 90.0 5.0 +YBT O1 Y1 N1 90.0 5.0 +YBT O2 Y1 O4 90.0 5.0 +YBT O2 Y1 O5 180.0 5.0 +YBT O2 Y1 N1 90.0 5.0 +YBT O4 Y1 O5 90.0 5.0 +YBT O4 Y1 N1 90.0 5.0 +YBT O5 Y1 N1 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -241,24 +281,19 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -YBT var_1 HO3 O3 C4 C1 -128.943 20.000 1 -YBT var_2 O3 C4 C1 N1 61.975 20.000 1 -YBT var_3 C4 C1 C2 O1 180.000 20.000 1 -YBT var_4 C1 C2 O1 Y1 0.000 20.000 1 -YBT var_5 C4 C1 C3 O2 -175.180 20.000 1 -YBT var_6 C1 C3 O2 Y1 12.938 20.000 1 -YBT var_7 C4 C1 N1 C5 60.000 20.000 1 -YBT var_8 C7 N1 Y1 O5 0.000 20.000 1 -YBT var_9 N1 Y1 O1 C2 -25.112 20.000 1 -YBT var_10 C3 O2 Y1 N1 180.000 20.000 1 -YBT var_11 N1 Y1 O4 C6 31.516 20.000 1 -YBT var_12 C8 O5 Y1 N1 0.000 20.000 1 -YBT var_13 C1 N1 C7 C8 -150.000 20.000 1 -YBT var_14 N1 C7 C8 O5 60.000 20.000 3 -YBT var_15 C7 C8 O5 Y1 -30.000 20.000 1 -YBT var_16 C1 N1 C5 C6 90.000 20.000 1 -YBT var_17 N1 C5 C6 O4 30.000 20.000 3 -YBT var_18 C5 C6 O4 Y1 -60.000 20.000 1 +YBT sp3_sp3_1 C1 C2 O1 HO1 180.000 10.0 3 +YBT sp3_sp3_2 N1 C5 C6 O4 180.000 10.0 3 +YBT sp3_sp3_3 N1 C7 C8 O5 180.000 10.0 3 +YBT sp3_sp3_4 C1 C3 O2 HO2 180.000 10.0 3 +YBT sp3_sp3_5 C1 C4 O3 HO3 180.000 10.0 3 +YBT sp3_sp3_6 C5 C6 O4 HO4 180.000 10.0 3 +YBT sp3_sp3_7 C7 C8 O5 HO5 180.000 10.0 3 +YBT sp3_sp3_8 C6 C5 N1 C1 180.000 10.0 3 +YBT sp3_sp3_9 C8 C7 N1 C1 -60.000 10.0 3 +YBT sp3_sp3_10 C2 C1 N1 C5 180.000 10.0 3 +YBT sp3_sp3_11 N1 C1 C2 O1 180.000 10.0 3 +YBT sp3_sp3_12 N1 C1 C3 O2 60.000 10.0 3 +YBT sp3_sp3_13 N1 C1 C4 O3 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -268,11 +303,16 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -YBT chir_01 N1 Y1 C1 C5 negativ . . . . . -YBT chir_02 C1 N1 C2 C3 negativ . . . . . -YBT chir_03 Y1 . . N1 cross5 O5 O2 . . . +YBT chir_1 N1 C1 C5 C7 both +YBT chir_2 C1 N1 C2 C3 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +YBT acedrg 311 'dictionary generator' +YBT 'acedrg_database' 12 'data source' +YBT rdkit 2019.09.1 'Chemoinformatics tool' +YBT servalcat 0.4.93 'optimization tool' +YBT metalCoord 0.1.63 'metal coordination analysis' diff --git a/y/YJT.cif b/y/YJT.cif new file mode 100644 index 000000000..c06ceb455 --- /dev/null +++ b/y/YJT.cif @@ -0,0 +1,316 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +YJT YJT . NON-POLYMER 35 23 . + +data_comp_YJT +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +YJT RU1 RU1 RU RU 3.00 -25.614 0.200 5.547 +YJT RU2 RU2 RU RU 3.00 -25.592 -0.943 7.637 +YJT C2 C2 C CR6 0 -26.736 2.966 6.340 +YJT C4 C4 C CR16 0 -28.110 4.953 6.542 +YJT O4 O4 O O -1 -23.600 -1.569 7.503 +YJT C5 C5 C CR6 0 -28.580 4.717 5.282 +YJT C6 C6 C CR16 0 -28.179 3.653 4.528 +YJT N2 N2 N N -1 -25.023 0.722 8.751 +YJT C3 C3 C CR16 0 -27.189 4.078 7.083 +YJT O3 O3 O O -1 -23.572 0.646 5.422 +YJT C1 C1 C CH2 0 -24.924 1.980 7.972 +YJT O1 O1 O OC -1 -27.730 -0.373 5.584 +YJT F1 F1 F F 0 -29.488 5.583 4.755 +YJT F2 F2 F F 0 -23.650 -0.573 13.935 +YJT O2 O2 O OC -1 -27.530 -0.334 7.784 +YJT N1 N1 N N -1 -25.810 1.996 6.776 +YJT C7 C7 C CR16 0 -27.260 2.769 5.058 +YJT C14 C14 C C 0 -28.135 -0.740 6.738 +YJT C11 C11 C CR6 0 -23.976 -0.225 12.660 +YJT C8 C8 C CR6 0 -24.636 0.470 10.079 +YJT C10 C10 C CR16 0 -23.653 1.026 12.223 +YJT C9 C9 C CR16 0 -23.983 1.386 10.932 +YJT C12 C12 C CR16 0 -24.612 -1.144 11.877 +YJT C13 C13 C CR16 0 -24.947 -0.799 10.582 +YJT O7 O7 O O 0 -29.145 -1.514 6.844 +YJT H1 H1 H H 0 -28.408 5.698 7.033 +YJT H2 H2 H H 0 -23.572 -2.435 7.464 +YJT H3 H3 H H 0 -28.525 3.522 3.663 +YJT H4 H4 H H 0 -26.858 4.232 7.948 +YJT H5 H5 H H 0 -23.470 1.490 5.256 +YJT H6 H6 H H 0 -25.147 2.735 8.555 +YJT H7 H7 H H 0 -23.995 2.103 7.681 +YJT H8 H8 H H 0 -26.974 2.033 4.548 +YJT H9 H9 H H 0 -23.214 1.634 12.792 +YJT H10 H10 H H 0 -23.762 2.245 10.620 +YJT H11 H11 H H 0 -24.820 -1.998 12.212 +YJT H12 H12 H H 0 -25.385 -1.422 10.032 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +YJT C2 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +YJT C4 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +YJT O4 O(H) +YJT C5 C[6a](C[6a]C[6a]H)2(F){1|C<3>,2|H<1>} +YJT C6 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +YJT N2 N(C[6a]C[6a]2)(CHHN) +YJT C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +YJT O3 O(H) +YJT C1 C(NC[6a])2(H)2 +YJT O1 O(COO) +YJT F1 F(C[6a]C[6a]2) +YJT F2 F(C[6a]C[6a]2) +YJT O2 O(COO) +YJT N1 N(C[6a]C[6a]2)(CHHN) +YJT C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +YJT C14 C(O)3 +YJT C11 C[6a](C[6a]C[6a]H)2(F){1|C<3>,2|H<1>} +YJT C8 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +YJT C10 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +YJT C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +YJT C12 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +YJT C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +YJT O7 O(COO) +YJT H1 H(C[6a]C[6a]2) +YJT H2 H(O) +YJT H3 H(C[6a]C[6a]2) +YJT H4 H(C[6a]C[6a]2) +YJT H5 H(O) +YJT H6 H(CHNN) +YJT H7 H(CHNN) +YJT H8 H(C[6a]C[6a]2) +YJT H9 H(C[6a]C[6a]2) +YJT H10 H(C[6a]C[6a]2) +YJT H11 H(C[6a]C[6a]2) +YJT H12 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +YJT O3 RU1 SINGLE n 2.09 0.1 2.09 0.1 +YJT RU1 O1 SINGLE n 2.09 0.1 2.09 0.1 +YJT RU1 N1 SINGLE n 2.09 0.09 2.09 0.09 +YJT O4 RU2 SINGLE n 2.09 0.1 2.09 0.1 +YJT RU2 O2 SINGLE n 2.09 0.1 2.09 0.1 +YJT RU2 N2 SINGLE n 2.09 0.09 2.09 0.09 +YJT C6 C7 DOUBLE y 1.381 0.0104 1.381 0.0104 +YJT C5 C6 SINGLE y 1.366 0.0127 1.366 0.0127 +YJT C5 F1 SINGLE n 1.361 0.0124 1.361 0.0124 +YJT C2 C7 SINGLE y 1.396 0.0192 1.396 0.0192 +YJT C4 C5 DOUBLE y 1.366 0.0127 1.366 0.0127 +YJT O1 C14 SINGLE n 1.277 0.0200 1.277 0.0200 +YJT C2 N1 SINGLE n 1.383 0.0200 1.383 0.0200 +YJT C2 C3 DOUBLE y 1.396 0.0192 1.396 0.0192 +YJT C14 O7 DOUBLE n 1.277 0.0200 1.277 0.0200 +YJT O2 C14 SINGLE n 1.277 0.0200 1.277 0.0200 +YJT C4 C3 SINGLE y 1.381 0.0104 1.381 0.0104 +YJT C1 N1 SINGLE n 1.473 0.0185 1.473 0.0185 +YJT N2 C1 SINGLE n 1.473 0.0185 1.473 0.0185 +YJT N2 C8 SINGLE n 1.383 0.0200 1.383 0.0200 +YJT C8 C9 DOUBLE y 1.396 0.0192 1.396 0.0192 +YJT C8 C13 SINGLE y 1.396 0.0192 1.396 0.0192 +YJT C10 C9 SINGLE y 1.381 0.0104 1.381 0.0104 +YJT C12 C13 DOUBLE y 1.381 0.0104 1.381 0.0104 +YJT C11 C10 DOUBLE y 1.366 0.0127 1.366 0.0127 +YJT C11 C12 SINGLE y 1.366 0.0127 1.366 0.0127 +YJT F2 C11 SINGLE n 1.361 0.0124 1.361 0.0124 +YJT C4 H1 SINGLE n 1.085 0.0150 0.941 0.0125 +YJT O4 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +YJT C6 H3 SINGLE n 1.085 0.0150 0.941 0.0125 +YJT C3 H4 SINGLE n 1.085 0.0150 0.940 0.0138 +YJT O3 H5 SINGLE n 0.972 0.0180 0.866 0.0200 +YJT C1 H6 SINGLE n 1.092 0.0100 0.981 0.0173 +YJT C1 H7 SINGLE n 1.092 0.0100 0.981 0.0173 +YJT C7 H8 SINGLE n 1.085 0.0150 0.940 0.0138 +YJT C10 H9 SINGLE n 1.085 0.0150 0.941 0.0125 +YJT C9 H10 SINGLE n 1.085 0.0150 0.940 0.0138 +YJT C12 H11 SINGLE n 1.085 0.0150 0.941 0.0125 +YJT C13 H12 SINGLE n 1.085 0.0150 0.940 0.0138 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +YJT RU1 O3 H5 109.47 5.0 +YJT RU1 O1 C14 109.47 5.0 +YJT RU1 N1 C2 119.0595 5.0 +YJT RU1 N1 C1 119.0595 5.0 +YJT RU2 O4 H2 109.47 5.0 +YJT RU2 O2 C14 109.47 5.0 +YJT RU2 N2 C1 119.0595 5.0 +YJT RU2 N2 C8 119.0595 5.0 +YJT C7 C2 N1 120.443 3.00 +YJT C7 C2 C3 119.113 1.62 +YJT N1 C2 C3 120.443 3.00 +YJT C5 C4 C3 118.715 1.50 +YJT C5 C4 H1 120.679 1.50 +YJT C3 C4 H1 120.607 1.50 +YJT C6 C5 F1 118.496 1.50 +YJT C6 C5 C4 123.007 1.50 +YJT F1 C5 C4 118.496 1.50 +YJT C7 C6 C5 118.715 1.50 +YJT C7 C6 H3 120.607 1.50 +YJT C5 C6 H3 120.679 1.50 +YJT C1 N2 C8 121.881 3.00 +YJT C2 C3 C4 120.225 1.50 +YJT C2 C3 H4 119.814 1.50 +YJT C4 C3 H4 119.961 1.50 +YJT N1 C1 N2 111.808 3.00 +YJT N1 C1 H6 109.454 1.50 +YJT N1 C1 H7 109.454 1.50 +YJT N2 C1 H6 109.454 1.50 +YJT N2 C1 H7 109.454 1.50 +YJT H6 C1 H7 108.281 2.24 +YJT C2 N1 C1 121.881 3.00 +YJT C6 C7 C2 120.225 1.50 +YJT C6 C7 H8 119.961 1.50 +YJT C2 C7 H8 119.814 1.50 +YJT O1 C14 O7 120.000 2.46 +YJT O1 C14 O2 120.000 2.46 +YJT O7 C14 O2 120.000 2.46 +YJT C10 C11 C12 123.007 1.50 +YJT C10 C11 F2 118.496 1.50 +YJT C12 C11 F2 118.496 1.50 +YJT N2 C8 C9 120.443 3.00 +YJT N2 C8 C13 120.443 3.00 +YJT C9 C8 C13 119.113 1.62 +YJT C9 C10 C11 118.715 1.50 +YJT C9 C10 H9 120.607 1.50 +YJT C11 C10 H9 120.679 1.50 +YJT C8 C9 C10 120.225 1.50 +YJT C8 C9 H10 119.814 1.50 +YJT C10 C9 H10 119.961 1.50 +YJT C13 C12 C11 118.715 1.50 +YJT C13 C12 H11 120.607 1.50 +YJT C11 C12 H11 120.679 1.50 +YJT C8 C13 C12 120.225 1.50 +YJT C8 C13 H12 119.814 1.50 +YJT C12 C13 H12 119.961 1.50 +YJT O3 RU1 O1 180.0 5.0 +YJT O3 RU1 N1 90.0 5.0 +YJT O1 RU1 N1 90.0 5.0 +YJT O4 RU2 O2 180.0 5.0 +YJT O4 RU2 N2 90.0 5.0 +YJT O2 RU2 N2 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +YJT sp2_sp2_1 C7 C2 N1 C1 180.000 5.0 2 +YJT const_0 N1 C2 C7 C6 180.000 0.0 1 +YJT const_1 N1 C2 C3 C4 180.000 0.0 1 +YJT const_2 C9 C10 C11 F2 180.000 0.0 1 +YJT const_3 F2 C11 C12 C13 180.000 0.0 1 +YJT const_4 N2 C8 C9 C10 180.000 0.0 1 +YJT const_5 C12 C13 C8 N2 180.000 0.0 1 +YJT const_6 C11 C10 C9 C8 0.000 0.0 1 +YJT const_7 C3 C4 C5 F1 180.000 0.0 1 +YJT const_8 C2 C3 C4 C5 0.000 0.0 1 +YJT const_9 C11 C12 C13 C8 0.000 0.0 1 +YJT const_10 F1 C5 C6 C7 180.000 0.0 1 +YJT const_11 C5 C6 C7 C2 0.000 0.0 1 +YJT sp2_sp2_2 C9 C8 N2 C1 180.000 5.0 2 +YJT sp2_sp3_1 C8 N2 C1 N1 120.000 20.0 6 +YJT sp2_sp3_2 C2 N1 C1 N2 120.000 20.0 6 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +YJT plan-4 RU1 0.060 +YJT plan-4 N1 0.060 +YJT plan-4 C2 0.060 +YJT plan-4 C1 0.060 +YJT plan-5 RU2 0.060 +YJT plan-5 N2 0.060 +YJT plan-5 C1 0.060 +YJT plan-5 C8 0.060 +YJT plan-1 C2 0.020 +YJT plan-1 C3 0.020 +YJT plan-1 C4 0.020 +YJT plan-1 C5 0.020 +YJT plan-1 C6 0.020 +YJT plan-1 C7 0.020 +YJT plan-1 F1 0.020 +YJT plan-1 H1 0.020 +YJT plan-1 H3 0.020 +YJT plan-1 H4 0.020 +YJT plan-1 H8 0.020 +YJT plan-1 N1 0.020 +YJT plan-2 C10 0.020 +YJT plan-2 C11 0.020 +YJT plan-2 C12 0.020 +YJT plan-2 C13 0.020 +YJT plan-2 C8 0.020 +YJT plan-2 C9 0.020 +YJT plan-2 F2 0.020 +YJT plan-2 H10 0.020 +YJT plan-2 H11 0.020 +YJT plan-2 H12 0.020 +YJT plan-2 H9 0.020 +YJT plan-2 N2 0.020 +YJT plan-3 C14 0.020 +YJT plan-3 O1 0.020 +YJT plan-3 O2 0.020 +YJT plan-3 O7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +YJT ring-1 C2 YES +YJT ring-1 C4 YES +YJT ring-1 C5 YES +YJT ring-1 C6 YES +YJT ring-1 C3 YES +YJT ring-1 C7 YES +YJT ring-2 C11 YES +YJT ring-2 C8 YES +YJT ring-2 C10 YES +YJT ring-2 C9 YES +YJT ring-2 C12 YES +YJT ring-2 C13 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +YJT acedrg 311 'dictionary generator' +YJT 'acedrg_database' 12 'data source' +YJT rdkit 2019.09.1 'Chemoinformatics tool' +YJT servalcat 0.4.93 'optimization tool' +YJT metalCoord 0.1.63 'metal coordination analysis' diff --git a/y/YMQ.cif b/y/YMQ.cif new file mode 100644 index 000000000..a48a6117e --- /dev/null +++ b/y/YMQ.cif @@ -0,0 +1,413 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +YMQ YMQ . NON-POLYMER 51 27 . + +data_comp_YMQ +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +YMQ RU1 RU1 RU RU 3.00 -40.280 -7.464 -21.276 +YMQ RU2 RU2 RU RU 3.00 -39.543 -8.940 -19.475 +YMQ C12 C12 C CR16 0 -41.132 -2.204 -20.189 +YMQ C22 C22 C CH3 0 -39.914 -9.476 -12.058 +YMQ C13 C13 C CR16 0 -40.436 -3.315 -19.758 +YMQ C23 C23 C CH3 0 -42.786 0.030 -21.371 +YMQ C15 C15 C CR6 0 -39.366 -7.473 -16.802 +YMQ C16 C16 C CR16 0 -39.610 -8.785 -16.394 +YMQ C17 C17 C CR16 0 -39.727 -9.107 -15.055 +YMQ O1 O1 O OC -1 -42.286 -7.788 -20.624 +YMQ O2 O2 O OC -1 -41.599 -9.195 -18.974 +YMQ O3 O3 O OC -1 -40.448 -9.190 -22.455 +YMQ O4 O4 O OC -1 -39.714 -10.549 -20.792 +YMQ N2 N2 N N -1 -39.267 -7.268 -18.192 +YMQ N1 N1 N N -1 -39.976 -5.769 -20.015 +YMQ C1 C1 C CH1 0 -42.375 -8.041 -19.236 +YMQ C7 C7 C CH2 0 -38.953 -6.044 -18.973 +YMQ C3 C3 C CH1 0 -39.412 -10.086 -22.095 +YMQ C2 C2 C CH3 0 -43.762 -8.191 -18.786 +YMQ C20 C20 C CR16 0 -39.249 -6.487 -15.807 +YMQ C9 C9 C CR16 0 -41.539 -4.652 -21.417 +YMQ C10 C10 C CR16 0 -42.233 -3.538 -21.847 +YMQ C8 C8 C CR6 0 -40.627 -4.570 -20.365 +YMQ C11 C11 C CR6 0 -42.040 -2.305 -21.243 +YMQ O7 O7 O O 0 -42.825 -1.330 -21.817 +YMQ C4 C4 C CH3 0 -39.239 -11.177 -23.059 +YMQ C18 C18 C CR6 0 -39.608 -8.118 -14.079 +YMQ C19 C19 C CR16 0 -39.367 -6.811 -14.470 +YMQ O8 O8 O O 0 -39.689 -8.221 -12.708 +YMQ H1 H1 H H 0 -40.985 -1.377 -19.763 +YMQ H2 H2 H H 0 -40.763 -9.846 -12.352 +YMQ H3 H3 H H 0 -39.936 -9.342 -11.096 +YMQ H4 H4 H H 0 -39.197 -10.091 -12.282 +YMQ H5 H5 H H 0 -39.828 -3.228 -19.046 +YMQ H6 H6 H H 0 -43.043 0.072 -20.435 +YMQ H7 H7 H H 0 -43.403 0.560 -21.900 +YMQ H8 H8 H H 0 -41.886 0.380 -21.477 +YMQ H9 H9 H H 0 -39.693 -9.462 -17.042 +YMQ H10 H10 H H 0 -39.891 -10.001 -14.812 +YMQ H11 H11 H H 0 -41.983 -7.288 -18.760 +YMQ H12 H12 H H 0 -38.884 -5.278 -18.370 +YMQ H13 H13 H H 0 -38.079 -6.156 -19.405 +YMQ H14 H14 H H 0 -38.578 -9.586 -22.054 +YMQ H15 H15 H H 0 -44.174 -8.935 -19.254 +YMQ H16 H16 H H 0 -44.253 -7.375 -18.977 +YMQ H17 H17 H H 0 -43.774 -8.362 -17.830 +YMQ H18 H18 H H 0 -39.086 -5.593 -16.050 +YMQ H19 H19 H H 0 -41.682 -5.480 -21.842 +YMQ H20 H20 H H 0 -42.844 -3.617 -22.559 +YMQ H21 H21 H H 0 -39.020 -10.806 -23.929 +YMQ H22 H22 H H 0 -40.063 -11.686 -23.121 +YMQ H23 H23 H H 0 -38.519 -11.757 -22.762 +YMQ H24 H24 H H 0 -39.284 -6.137 -13.818 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +YMQ C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} +YMQ C22 C(OC[6a])(H)3 +YMQ C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +YMQ C23 C(OC[6a])(H)3 +YMQ C15 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +YMQ C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +YMQ C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} +YMQ O1 O(CCHO) +YMQ O2 O(CCHO) +YMQ O3 O(CCHO) +YMQ O4 O(CCHO) +YMQ N2 N(C[6a]C[6a]2)(CHHN) +YMQ N1 N(C[6a]C[6a]2)(CHHN) +YMQ C1 C(CH3)(H)(O)2 +YMQ C7 C(NC[6a])2(H)2 +YMQ C3 C(CH3)(H)(O)2 +YMQ C2 C(CHOO)(H)3 +YMQ C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +YMQ C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +YMQ C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} +YMQ C8 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +YMQ C11 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +YMQ O7 O(C[6a]C[6a]2)(CH3) +YMQ C4 C(CHOO)(H)3 +YMQ C18 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +YMQ C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} +YMQ O8 O(C[6a]C[6a]2)(CH3) +YMQ H1 H(C[6a]C[6a]2) +YMQ H2 H(CHHO) +YMQ H3 H(CHHO) +YMQ H4 H(CHHO) +YMQ H5 H(C[6a]C[6a]2) +YMQ H6 H(CHHO) +YMQ H7 H(CHHO) +YMQ H8 H(CHHO) +YMQ H9 H(C[6a]C[6a]2) +YMQ H10 H(C[6a]C[6a]2) +YMQ H11 H(CCOO) +YMQ H12 H(CHNN) +YMQ H13 H(CHNN) +YMQ H14 H(CCOO) +YMQ H15 H(CCHH) +YMQ H16 H(CCHH) +YMQ H17 H(CCHH) +YMQ H18 H(C[6a]C[6a]2) +YMQ H19 H(C[6a]C[6a]2) +YMQ H20 H(C[6a]C[6a]2) +YMQ H21 H(CCHH) +YMQ H22 H(CCHH) +YMQ H23 H(CCHH) +YMQ H24 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +YMQ O3 RU1 SINGLE n 2.09 0.1 2.09 0.1 +YMQ O1 RU1 SINGLE n 2.09 0.1 2.09 0.1 +YMQ RU1 N1 SINGLE n 2.09 0.09 2.09 0.09 +YMQ O4 RU2 SINGLE n 2.09 0.1 2.09 0.1 +YMQ O2 RU2 SINGLE n 2.09 0.1 2.09 0.1 +YMQ RU2 N2 SINGLE n 2.09 0.09 2.09 0.09 +YMQ C3 C4 SINGLE n 1.467 0.0200 1.467 0.0200 +YMQ O3 C3 SINGLE n 1.416 0.0200 1.416 0.0200 +YMQ O4 C3 SINGLE n 1.416 0.0200 1.416 0.0200 +YMQ C23 O7 SINGLE n 1.424 0.0142 1.424 0.0142 +YMQ O1 C1 SINGLE n 1.416 0.0200 1.416 0.0200 +YMQ C11 O7 SINGLE n 1.369 0.0100 1.369 0.0100 +YMQ C10 C11 SINGLE y 1.385 0.0121 1.385 0.0121 +YMQ C9 C10 DOUBLE y 1.381 0.0100 1.381 0.0100 +YMQ C12 C11 DOUBLE y 1.385 0.0121 1.385 0.0121 +YMQ C9 C8 SINGLE y 1.396 0.0192 1.396 0.0192 +YMQ C1 C2 SINGLE n 1.467 0.0200 1.467 0.0200 +YMQ O2 C1 SINGLE n 1.416 0.0200 1.416 0.0200 +YMQ C13 C8 DOUBLE y 1.396 0.0192 1.396 0.0192 +YMQ N1 C8 SINGLE n 1.383 0.0200 1.383 0.0200 +YMQ C12 C13 SINGLE y 1.381 0.0100 1.381 0.0100 +YMQ N1 C7 SINGLE n 1.473 0.0185 1.473 0.0185 +YMQ N2 C7 SINGLE n 1.473 0.0185 1.473 0.0185 +YMQ C15 N2 SINGLE n 1.383 0.0200 1.383 0.0200 +YMQ C15 C16 DOUBLE y 1.396 0.0192 1.396 0.0192 +YMQ C15 C20 SINGLE y 1.396 0.0192 1.396 0.0192 +YMQ C16 C17 SINGLE y 1.381 0.0100 1.381 0.0100 +YMQ C20 C19 DOUBLE y 1.381 0.0100 1.381 0.0100 +YMQ C17 C18 DOUBLE y 1.385 0.0121 1.385 0.0121 +YMQ C18 C19 SINGLE y 1.385 0.0121 1.385 0.0121 +YMQ C18 O8 SINGLE n 1.369 0.0100 1.369 0.0100 +YMQ C22 O8 SINGLE n 1.424 0.0142 1.424 0.0142 +YMQ C12 H1 SINGLE n 1.085 0.0150 0.942 0.0141 +YMQ C22 H2 SINGLE n 1.092 0.0100 0.971 0.0159 +YMQ C22 H3 SINGLE n 1.092 0.0100 0.971 0.0159 +YMQ C22 H4 SINGLE n 1.092 0.0100 0.971 0.0159 +YMQ C13 H5 SINGLE n 1.085 0.0150 0.942 0.0165 +YMQ C23 H6 SINGLE n 1.092 0.0100 0.971 0.0159 +YMQ C23 H7 SINGLE n 1.092 0.0100 0.971 0.0159 +YMQ C23 H8 SINGLE n 1.092 0.0100 0.971 0.0159 +YMQ C16 H9 SINGLE n 1.085 0.0150 0.942 0.0165 +YMQ C17 H10 SINGLE n 1.085 0.0150 0.942 0.0141 +YMQ C1 H11 SINGLE n 1.092 0.0100 0.973 0.0153 +YMQ C7 H12 SINGLE n 1.092 0.0100 0.981 0.0173 +YMQ C7 H13 SINGLE n 1.092 0.0100 0.981 0.0173 +YMQ C3 H14 SINGLE n 1.092 0.0100 0.973 0.0153 +YMQ C2 H15 SINGLE n 1.092 0.0100 0.971 0.0142 +YMQ C2 H16 SINGLE n 1.092 0.0100 0.971 0.0142 +YMQ C2 H17 SINGLE n 1.092 0.0100 0.971 0.0142 +YMQ C20 H18 SINGLE n 1.085 0.0150 0.942 0.0165 +YMQ C9 H19 SINGLE n 1.085 0.0150 0.942 0.0165 +YMQ C10 H20 SINGLE n 1.085 0.0150 0.942 0.0141 +YMQ C4 H21 SINGLE n 1.092 0.0100 0.971 0.0142 +YMQ C4 H22 SINGLE n 1.092 0.0100 0.971 0.0142 +YMQ C4 H23 SINGLE n 1.092 0.0100 0.971 0.0142 +YMQ C19 H24 SINGLE n 1.085 0.0150 0.942 0.0141 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +YMQ RU1 O3 C3 109.47 5.0 +YMQ RU1 O1 C1 109.47 5.0 +YMQ RU1 N1 C8 119.0595 5.0 +YMQ RU1 N1 C7 119.0595 5.0 +YMQ RU2 O4 C3 109.47 5.0 +YMQ RU2 O2 C1 109.47 5.0 +YMQ RU2 N2 C7 119.0595 5.0 +YMQ RU2 N2 C15 119.0595 5.0 +YMQ C11 C12 C13 119.963 1.50 +YMQ C11 C12 H1 120.061 1.50 +YMQ C13 C12 H1 119.975 1.50 +YMQ O8 C22 H2 109.437 1.50 +YMQ O8 C22 H3 109.437 1.50 +YMQ O8 C22 H4 109.437 1.50 +YMQ H2 C22 H3 109.501 1.55 +YMQ H2 C22 H4 109.501 1.55 +YMQ H3 C22 H4 109.501 1.55 +YMQ C8 C13 C12 120.605 1.50 +YMQ C8 C13 H5 119.619 1.50 +YMQ C12 C13 H5 119.775 1.50 +YMQ O7 C23 H6 109.437 1.50 +YMQ O7 C23 H7 109.437 1.50 +YMQ O7 C23 H8 109.437 1.50 +YMQ H6 C23 H7 109.501 1.55 +YMQ H6 C23 H8 109.501 1.55 +YMQ H7 C23 H8 109.501 1.55 +YMQ N2 C15 C16 120.500 3.00 +YMQ N2 C15 C20 120.500 3.00 +YMQ C16 C15 C20 119.000 1.62 +YMQ C15 C16 C17 120.605 1.50 +YMQ C15 C16 H9 119.619 1.50 +YMQ C17 C16 H9 119.775 1.50 +YMQ C16 C17 C18 119.963 1.50 +YMQ C16 C17 H10 119.975 1.50 +YMQ C18 C17 H10 120.061 1.50 +YMQ C7 N2 C15 121.881 3.00 +YMQ C8 N1 C7 121.881 3.00 +YMQ O1 C1 C2 113.213 3.00 +YMQ O1 C1 O2 107.236 3.00 +YMQ O1 C1 H11 109.287 3.00 +YMQ C2 C1 O2 113.213 3.00 +YMQ C2 C1 H11 109.125 3.00 +YMQ O2 C1 H11 109.287 3.00 +YMQ N1 C7 N2 111.808 3.00 +YMQ N1 C7 H12 109.454 1.50 +YMQ N1 C7 H13 109.454 1.50 +YMQ N2 C7 H12 109.454 1.50 +YMQ N2 C7 H13 109.454 1.50 +YMQ H12 C7 H13 108.281 2.24 +YMQ C4 C3 O3 113.213 3.00 +YMQ C4 C3 O4 113.213 3.00 +YMQ C4 C3 H14 109.125 3.00 +YMQ O3 C3 O4 107.236 3.00 +YMQ O3 C3 H14 109.287 3.00 +YMQ O4 C3 H14 109.287 3.00 +YMQ C1 C2 H15 109.125 3.00 +YMQ C1 C2 H16 109.125 3.00 +YMQ C1 C2 H17 109.125 3.00 +YMQ H15 C2 H16 109.512 1.50 +YMQ H15 C2 H17 109.512 1.50 +YMQ H16 C2 H17 109.512 1.50 +YMQ C15 C20 C19 120.605 1.50 +YMQ C15 C20 H18 119.619 1.50 +YMQ C19 C20 H18 119.775 1.50 +YMQ C10 C9 C8 120.605 1.50 +YMQ C10 C9 H19 119.775 1.50 +YMQ C8 C9 H19 119.619 1.50 +YMQ C11 C10 C9 119.963 1.50 +YMQ C11 C10 H20 120.061 1.50 +YMQ C9 C10 H20 119.975 1.50 +YMQ C9 C8 C13 119.000 1.62 +YMQ C9 C8 N1 120.500 3.00 +YMQ C13 C8 N1 120.500 3.00 +YMQ O7 C11 C10 120.069 3.00 +YMQ O7 C11 C12 120.069 3.00 +YMQ C10 C11 C12 119.862 1.50 +YMQ C23 O7 C11 117.513 1.50 +YMQ C3 C4 H21 109.125 3.00 +YMQ C3 C4 H22 109.125 3.00 +YMQ C3 C4 H23 109.125 3.00 +YMQ H21 C4 H22 109.512 1.50 +YMQ H21 C4 H23 109.512 1.50 +YMQ H22 C4 H23 109.512 1.50 +YMQ C17 C18 C19 119.862 1.50 +YMQ C17 C18 O8 120.069 3.00 +YMQ C19 C18 O8 120.069 3.00 +YMQ C20 C19 C18 119.963 1.50 +YMQ C20 C19 H24 119.975 1.50 +YMQ C18 C19 H24 120.061 1.50 +YMQ C18 O8 C22 117.513 1.50 +YMQ O3 RU1 O1 90.0 5.0 +YMQ O3 RU1 N1 180.0 5.0 +YMQ O1 RU1 N1 90.0 5.0 +YMQ O4 RU2 O2 90.0 5.0 +YMQ O4 RU2 N2 180.0 5.0 +YMQ O2 RU2 N2 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +YMQ const_0 C11 C12 C13 C8 0.000 0.0 1 +YMQ const_1 O7 C11 C12 C13 180.000 0.0 1 +YMQ sp2_sp3_1 C15 N2 C7 N1 120.000 20.0 6 +YMQ sp2_sp3_2 C8 N1 C7 N2 120.000 20.0 6 +YMQ sp2_sp2_1 C9 C8 N1 C7 180.000 5.0 2 +YMQ sp3_sp3_1 O1 C1 C2 H15 60.000 10.0 3 +YMQ sp3_sp3_2 O3 C3 C4 H21 60.000 10.0 3 +YMQ const_2 C18 C19 C20 C15 0.000 0.0 1 +YMQ const_3 C11 C10 C9 C8 0.000 0.0 1 +YMQ const_4 N1 C8 C9 C10 180.000 0.0 1 +YMQ const_5 C9 C10 C11 O7 180.000 0.0 1 +YMQ sp2_sp3_3 H2 C22 O8 C18 -60.000 20.0 3 +YMQ sp2_sp2_2 C10 C11 O7 C23 180.000 5.0 2 +YMQ const_6 O8 C18 C19 C20 180.000 0.0 1 +YMQ sp2_sp2_3 C17 C18 O8 C22 180.000 5.0 2 +YMQ const_7 C12 C13 C8 N1 180.000 0.0 1 +YMQ sp2_sp3_4 H6 C23 O7 C11 -60.000 20.0 3 +YMQ sp2_sp2_4 C16 C15 N2 C7 180.000 5.0 2 +YMQ const_8 N2 C15 C20 C19 180.000 0.0 1 +YMQ const_9 N2 C15 C16 C17 180.000 0.0 1 +YMQ const_10 C15 C16 C17 C18 0.000 0.0 1 +YMQ const_11 C16 C17 C18 O8 180.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +YMQ chir_1 C1 O1 O2 C2 both +YMQ chir_2 C3 O3 O4 C4 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +YMQ plan-3 RU1 0.060 +YMQ plan-3 N1 0.060 +YMQ plan-3 C8 0.060 +YMQ plan-3 C7 0.060 +YMQ plan-4 RU2 0.060 +YMQ plan-4 N2 0.060 +YMQ plan-4 C7 0.060 +YMQ plan-4 C15 0.060 +YMQ plan-1 C10 0.020 +YMQ plan-1 C11 0.020 +YMQ plan-1 C12 0.020 +YMQ plan-1 C13 0.020 +YMQ plan-1 C8 0.020 +YMQ plan-1 C9 0.020 +YMQ plan-1 H1 0.020 +YMQ plan-1 H19 0.020 +YMQ plan-1 H20 0.020 +YMQ plan-1 H5 0.020 +YMQ plan-1 N1 0.020 +YMQ plan-1 O7 0.020 +YMQ plan-2 C15 0.020 +YMQ plan-2 C16 0.020 +YMQ plan-2 C17 0.020 +YMQ plan-2 C18 0.020 +YMQ plan-2 C19 0.020 +YMQ plan-2 C20 0.020 +YMQ plan-2 H10 0.020 +YMQ plan-2 H18 0.020 +YMQ plan-2 H24 0.020 +YMQ plan-2 H9 0.020 +YMQ plan-2 N2 0.020 +YMQ plan-2 O8 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +YMQ ring-1 C12 YES +YMQ ring-1 C13 YES +YMQ ring-1 C9 YES +YMQ ring-1 C10 YES +YMQ ring-1 C8 YES +YMQ ring-1 C11 YES +YMQ ring-2 C15 YES +YMQ ring-2 C16 YES +YMQ ring-2 C17 YES +YMQ ring-2 C20 YES +YMQ ring-2 C18 YES +YMQ ring-2 C19 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +YMQ acedrg 311 'dictionary generator' +YMQ 'acedrg_database' 12 'data source' +YMQ rdkit 2019.09.1 'Chemoinformatics tool' +YMQ servalcat 0.4.93 'optimization tool' +YMQ metalCoord 0.1.63 'metal coordination analysis' diff --git a/y/YOK.cif b/y/YOK.cif index 9082e907c..e87007284 100644 --- a/y/YOK.cif +++ b/y/YOK.cif @@ -7,65 +7,66 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -YOK YOK '"[[2,2'-[4-CARBOXYETHYL-1,2-PHENYLEN' NON-POLYMER 47 30 . +YOK YOK "[[2,2'-[4-CARBOXYETHYL-1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[PHENOLATO]](2-)-N,N',O,O']-IRON" NON-POLYMER 46 29 . data_comp_YOK loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -YOK O2A O OC -0.500 0.000 0.000 0.000 -YOK CGA C C 0.000 -0.580 -0.139 -1.100 -YOK O1A O OC -0.500 0.069 -0.042 -2.165 -YOK CBA C CH2 0.000 -2.060 -0.422 -1.141 -YOK HBA1 H H 0.000 -2.233 -1.376 -1.644 -YOK HBA2 H H 0.000 -2.567 0.374 -1.690 -YOK CAA C CH2 0.000 -2.606 -0.490 0.286 -YOK HAA1 H H 0.000 -2.432 0.464 0.787 -YOK HAA2 H H 0.000 -2.097 -1.286 0.833 -YOK CC5 C CR6 0.000 -4.086 -0.774 0.244 -YOK CC6 C CR16 0.000 -4.981 0.268 0.196 -YOK HC6 H H 0.000 -4.620 1.288 0.189 -YOK CC1 C CR6 0.000 -6.372 0.015 0.156 -YOK CC2 C CR6 0.000 -6.823 -1.291 0.167 -YOK CC3 C CR16 0.000 -5.887 -2.348 0.217 -YOK HC3 H H 0.000 -6.234 -3.374 0.226 -YOK CC4 C CR16 0.000 -4.539 -2.083 0.256 -YOK HC4 H H 0.000 -3.829 -2.900 0.295 -YOK NA N N 1.000 -7.342 0.984 0.108 -YOK CA C C1 0.000 -7.126 2.264 0.092 -YOK HA H H 0.000 -6.100 2.590 0.117 -YOK CA1 C CR6 0.000 -8.152 3.300 0.042 -YOK CA6 C CR16 0.000 -7.753 4.646 0.039 -YOK HA6 H H 0.000 -6.700 4.897 0.073 -YOK CA5 C CR16 0.000 -8.696 5.646 -0.008 -YOK HA5 H H 0.000 -8.385 6.684 -0.011 -YOK CA4 C CR16 0.000 -10.043 5.326 -0.051 -YOK HA4 H H 0.000 -10.783 6.116 -0.088 -YOK CA3 C CR16 0.000 -10.447 4.008 -0.047 -YOK HA3 H H 0.000 -11.504 3.772 -0.081 -YOK CA2 C CR6 0.000 -9.509 2.974 0.000 -YOK OA O O2 0.000 -9.959 1.723 0.001 -YOK FE FE FE 0.000 -9.037 0.203 0.067 -YOK OB O O2 0.000 -10.699 -0.427 0.016 -YOK CB2 C CR6 0.000 -11.865 0.198 -0.121 -YOK CB3 C CR16 0.000 -13.026 -0.579 -0.143 -YOK HB3 H H 0.000 -12.952 -1.656 -0.050 -YOK CB4 C CR16 0.000 -14.265 0.009 -0.282 -YOK HB4 H H 0.000 -15.155 -0.608 -0.298 -YOK CB5 C CR16 0.000 -14.378 1.384 -0.402 -YOK HB5 H H 0.000 -15.355 1.840 -0.509 -YOK CB6 C CR16 0.000 -13.250 2.171 -0.384 -YOK HB6 H H 0.000 -13.340 3.246 -0.478 -YOK CB1 C CR6 0.000 -11.983 1.584 -0.244 -YOK CB C C1 0.000 -10.807 2.446 -0.232 -YOK HB H H 0.000 -10.973 3.506 -0.325 -YOK NB N N 1.000 -9.577 2.047 -0.119 +YOK FE FE FE FE 2.00 -16.161 28.823 0.172 +YOK O1A O1A O OC -1 -25.206 28.905 3.908 +YOK CGA CGA C C 0 -24.504 29.218 2.923 +YOK O2A O2A O O 0 -24.741 30.186 2.171 +YOK CBA CBA C CH2 0 -23.283 28.364 2.619 +YOK CAA CAA C CH2 0 -22.057 28.799 3.415 +YOK CC5 CC5 C CR6 0 -20.746 28.326 2.824 +YOK CC4 CC4 C CR16 0 -20.172 27.121 3.207 +YOK CC3 CC3 C CR16 0 -18.979 26.683 2.665 +YOK CC2 CC2 C CR6 0 -18.292 27.460 1.719 +YOK NB NB N N 1 -17.067 27.134 1.075 +YOK OB OB O OC -1 -14.542 28.064 0.140 +YOK CB2 CB2 C CR6 0 -14.283 26.830 0.088 +YOK CB1 CB1 C CR6 0 -15.131 25.786 0.533 +YOK CB6 CB6 C CR16 0 -14.671 24.458 0.418 +YOK CB5 CB5 C CR16 0 -13.425 24.156 -0.092 +YOK CB4 CB4 C CR16 0 -12.598 25.162 -0.509 +YOK CB3 CB3 C CR16 0 -13.004 26.478 -0.421 +YOK CB CB C C1 0 -16.461 26.000 1.077 +YOK OA OA O OC -1 -16.440 28.910 -1.595 +YOK CA2 CA2 C CR6 0 -16.611 30.103 -1.987 +YOK CA3 CA3 C CR16 0 -15.873 30.618 -3.084 +YOK CA4 CA4 C CR16 0 -16.056 31.913 -3.531 +YOK CA5 CA5 C CR16 0 -16.969 32.739 -2.922 +YOK CA6 CA6 C CR16 0 -17.711 32.272 -1.856 +YOK CA1 CA1 C CR6 0 -17.556 30.957 -1.378 +YOK CA CA C C1 0 -18.348 30.506 -0.251 +YOK NA NA N N 1 -18.118 29.392 0.338 +YOK CC1 CC1 C CR6 0 -18.862 28.680 1.314 +YOK CC6 CC6 C CR16 0 -20.074 29.089 1.875 +YOK HBA1 HBA1 H H 0 -23.087 28.424 1.674 +YOK HBA2 HBA2 H H 0 -23.486 27.442 2.829 +YOK HAA1 HAA1 H H 0 -22.137 28.456 4.332 +YOK HAA2 HAA2 H H 0 -22.046 29.780 3.473 +YOK HC4 HC4 H H 0 -20.609 26.586 3.850 +YOK HC3 HC3 H H 0 -18.609 25.862 2.951 +YOK HB6 HB6 H H 0 -15.233 23.757 0.701 +YOK HB5 HB5 H H 0 -13.145 23.257 -0.154 +YOK HB4 HB4 H H 0 -11.745 24.959 -0.859 +YOK HB3 HB3 H H 0 -12.427 27.163 -0.709 +YOK HB HB H H 0 -16.907 25.254 1.440 +YOK HA3 HA3 H H 0 -15.244 30.063 -3.510 +YOK HA4 HA4 H H 0 -15.548 32.231 -4.260 +YOK HA5 HA5 H H 0 -17.090 33.621 -3.231 +YOK HA6 HA6 H H 0 -18.337 32.841 -1.441 +YOK HA HA H H 0 -19.048 31.057 0.057 +YOK HC6 HC6 H H 0 -20.447 29.908 1.602 loop_ _chem_comp_tree.comp_id @@ -73,121 +74,173 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -YOK O2A n/a CGA START -YOK CGA O2A CBA . -YOK O1A CGA . . -YOK CBA CGA CAA . -YOK HBA1 CBA . . -YOK HBA2 CBA . . -YOK CAA CBA CC5 . -YOK HAA1 CAA . . -YOK HAA2 CAA . . -YOK CC5 CAA CC6 . -YOK CC6 CC5 CC1 . -YOK HC6 CC6 . . -YOK CC1 CC6 NA . -YOK CC2 CC1 CC3 . -YOK CC3 CC2 CC4 . -YOK HC3 CC3 . . -YOK CC4 CC3 HC4 . -YOK HC4 CC4 . . -YOK NA CC1 FE . -YOK CA NA CA1 . -YOK HA CA . . -YOK CA1 CA CA2 . -YOK CA6 CA1 CA5 . -YOK HA6 CA6 . . -YOK CA5 CA6 CA4 . -YOK HA5 CA5 . . -YOK CA4 CA5 CA3 . -YOK HA4 CA4 . . -YOK CA3 CA4 HA3 . -YOK HA3 CA3 . . -YOK CA2 CA1 OA . -YOK OA CA2 . . -YOK FE NA OB . -YOK OB FE CB2 . -YOK CB2 OB CB3 . -YOK CB3 CB2 CB4 . -YOK HB3 CB3 . . -YOK CB4 CB3 CB5 . -YOK HB4 CB4 . . -YOK CB5 CB4 CB6 . -YOK HB5 CB5 . . -YOK CB6 CB5 CB1 . -YOK HB6 CB6 . . -YOK CB1 CB6 CB . -YOK CB CB1 NB . -YOK HB CB . . -YOK NB CB . END -YOK CC5 CC4 . ADD -YOK CC2 NB . ADD -YOK NB FE . ADD -YOK FE OA . ADD -YOK CB2 CB1 . ADD -YOK CA2 CA3 . ADD +YOK O2A n/a CGA START +YOK CGA O2A CBA . +YOK O1A CGA . . +YOK CBA CGA CAA . +YOK HBA1 CBA . . +YOK HBA2 CBA . . +YOK CAA CBA CC5 . +YOK HAA1 CAA . . +YOK HAA2 CAA . . +YOK CC5 CAA CC6 . +YOK CC6 CC5 CC1 . +YOK HC6 CC6 . . +YOK CC1 CC6 NA . +YOK CC2 CC1 CC3 . +YOK CC3 CC2 CC4 . +YOK HC3 CC3 . . +YOK CC4 CC3 HC4 . +YOK HC4 CC4 . . +YOK NA CC1 FE . +YOK CA NA CA1 . +YOK HA CA . . +YOK CA1 CA CA2 . +YOK CA6 CA1 CA5 . +YOK HA6 CA6 . . +YOK CA5 CA6 CA4 . +YOK HA5 CA5 . . +YOK CA4 CA5 CA3 . +YOK HA4 CA4 . . +YOK CA3 CA4 HA3 . +YOK HA3 CA3 . . +YOK CA2 CA1 OA . +YOK OA CA2 . . +YOK FE NA OB . +YOK OB FE CB2 . +YOK CB2 OB CB3 . +YOK CB3 CB2 CB4 . +YOK HB3 CB3 . . +YOK CB4 CB3 CB5 . +YOK HB4 CB4 . . +YOK CB5 CB4 CB6 . +YOK HB5 CB5 . . +YOK CB6 CB5 CB1 . +YOK HB6 CB6 . . +YOK CB1 CB6 CB . +YOK CB CB1 NB . +YOK HB CB . . +YOK NB CB . END +YOK CC5 CC4 . ADD +YOK CC2 NB . ADD +YOK NB FE . ADD +YOK FE OA . ADD +YOK CB2 CB1 . ADD +YOK CA2 CA3 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +YOK O1A O(CCO) +YOK CGA C(CCHH)(O)2 +YOK O2A O(CCO) +YOK CBA C(CC[6a]HH)(COO)(H)2 +YOK CAA C(C[6a]C[6a]2)(CCHH)(H)2 +YOK CC5 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|N<2>} +YOK CC4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +YOK CC3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|N<2>} +YOK CC2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NC){1|C<3>,2|H<1>} +YOK NB N(C[6a]C[6a]2)(CC[6a]H) +YOK OB O(C[6a]C[6a]2) +YOK CB2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|C<3>,2|H<1>} +YOK CB1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHN){1|C<3>,2|H<1>} +YOK CB6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<1>} +YOK CB5 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +YOK CB4 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<1>} +YOK CB3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +YOK CB C(C[6a]C[6a]2)(NC[6a])(H) +YOK OA O(C[6a]C[6a]2) +YOK CA2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|C<3>,2|H<1>} +YOK CA3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +YOK CA4 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<1>} +YOK CA5 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +YOK CA6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<1>} +YOK CA1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHN){1|C<3>,2|H<1>} +YOK CA C(C[6a]C[6a]2)(NC[6a])(H) +YOK NA N(C[6a]C[6a]2)(CC[6a]H) +YOK CC1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NC){1|C<3>,1|C<4>,1|H<1>} +YOK CC6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<2>} +YOK HBA1 H(CCCH) +YOK HBA2 H(CCCH) +YOK HAA1 H(CC[6a]CH) +YOK HAA2 H(CC[6a]CH) +YOK HC4 H(C[6a]C[6a]2) +YOK HC3 H(C[6a]C[6a]2) +YOK HB6 H(C[6a]C[6a]2) +YOK HB5 H(C[6a]C[6a]2) +YOK HB4 H(C[6a]C[6a]2) +YOK HB3 H(C[6a]C[6a]2) +YOK HB H(CC[6a]N) +YOK HA3 H(C[6a]C[6a]2) +YOK HA4 H(C[6a]C[6a]2) +YOK HA5 H(C[6a]C[6a]2) +YOK HA6 H(C[6a]C[6a]2) +YOK HA H(CC[6a]N) +YOK HC6 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -YOK O1A CGA deloc 1.250 0.020 1.250 0.020 -YOK CGA O2A deloc 1.250 0.020 1.250 0.020 -YOK CBA CGA single 1.510 0.020 1.510 0.020 -YOK CAA CBA single 1.524 0.020 1.524 0.020 -YOK HBA1 CBA single 1.089 0.010 0.989 0.005 -YOK HBA2 CBA single 1.089 0.010 0.989 0.005 -YOK CC5 CAA single 1.511 0.020 1.511 0.020 -YOK HAA1 CAA single 1.089 0.010 0.989 0.005 -YOK HAA2 CAA single 1.089 0.010 0.989 0.005 -YOK CC5 CC4 double 1.390 0.020 1.390 0.020 -YOK CC6 CC5 single 1.390 0.020 1.390 0.020 -YOK CC4 CC3 single 1.390 0.020 1.390 0.020 -YOK HC4 CC4 single 1.082 0.013 0.975 0.010 -YOK CC3 CC2 double 1.390 0.020 1.390 0.020 -YOK HC3 CC3 single 1.082 0.013 0.975 0.010 -YOK CC2 NB single 1.400 0.020 1.400 0.020 -YOK CC2 CC1 single 1.487 0.020 1.487 0.020 -YOK NB FE single 1.855 0.020 1.855 0.020 -YOK NB CB double 1.260 0.020 1.260 0.020 -YOK OB FE single 1.870 0.020 1.870 0.020 -YOK FE OA single 1.870 0.020 1.870 0.020 -YOK FE NA single 1.855 0.020 1.855 0.020 -YOK CB2 OB single 1.370 0.020 1.370 0.020 -YOK CB2 CB1 single 1.487 0.020 1.487 0.020 -YOK CB3 CB2 double 1.390 0.020 1.390 0.020 -YOK CB1 CB6 double 1.390 0.020 1.390 0.020 -YOK CB CB1 single 1.480 0.020 1.480 0.020 -YOK CB6 CB5 single 1.390 0.020 1.390 0.020 -YOK HB6 CB6 single 1.082 0.013 0.975 0.010 -YOK CB5 CB4 double 1.390 0.020 1.390 0.020 -YOK HB5 CB5 single 1.082 0.013 0.975 0.010 -YOK CB4 CB3 single 1.390 0.020 1.390 0.020 -YOK HB4 CB4 single 1.082 0.013 0.975 0.010 -YOK HB3 CB3 single 1.082 0.013 0.975 0.010 -YOK HB CB single 1.082 0.013 0.975 0.010 -YOK OA CA2 single 1.370 0.020 1.370 0.020 -YOK CA2 CA3 double 1.390 0.020 1.390 0.020 -YOK CA2 CA1 single 1.487 0.020 1.487 0.020 -YOK CA3 CA4 single 1.390 0.020 1.390 0.020 -YOK HA3 CA3 single 1.082 0.013 0.975 0.010 -YOK CA4 CA5 double 1.390 0.020 1.390 0.020 -YOK HA4 CA4 single 1.082 0.013 0.975 0.010 -YOK CA5 CA6 single 1.390 0.020 1.390 0.020 -YOK HA5 CA5 single 1.082 0.013 0.975 0.010 -YOK CA6 CA1 double 1.390 0.020 1.390 0.020 -YOK HA6 CA6 single 1.082 0.013 0.975 0.010 -YOK CA1 CA single 1.480 0.020 1.480 0.020 -YOK CA NA double 1.260 0.020 1.260 0.020 -YOK HA CA single 1.082 0.013 0.975 0.010 -YOK NA CC1 single 1.400 0.020 1.400 0.020 -YOK CC1 CC6 double 1.390 0.020 1.390 0.020 -YOK HC6 CC6 single 1.082 0.013 0.975 0.010 +YOK NB FE SINGLE n 2.15 0.08 2.15 0.08 +YOK FE OB SINGLE n 1.79 0.01 1.79 0.01 +YOK FE OA SINGLE n 1.79 0.01 1.79 0.01 +YOK FE NA SINGLE n 2.15 0.08 2.15 0.08 +YOK O1A CGA SINGLE n 1.249 0.0161 1.249 0.0161 +YOK CGA O2A DOUBLE n 1.249 0.0161 1.249 0.0161 +YOK CGA CBA SINGLE n 1.520 0.0100 1.520 0.0100 +YOK CBA CAA SINGLE n 1.518 0.0200 1.518 0.0200 +YOK CAA CC5 SINGLE n 1.511 0.0110 1.511 0.0110 +YOK CC5 CC4 DOUBLE y 1.390 0.0116 1.390 0.0116 +YOK CC5 CC6 SINGLE y 1.390 0.0110 1.390 0.0110 +YOK CC4 CC3 SINGLE y 1.383 0.0100 1.383 0.0100 +YOK CC3 CC2 DOUBLE y 1.397 0.0119 1.397 0.0119 +YOK CC2 NB SINGLE n 1.413 0.0100 1.413 0.0100 +YOK CC2 CC1 SINGLE y 1.404 0.0100 1.404 0.0100 +YOK NB CB DOUBLE n 1.275 0.0131 1.275 0.0131 +YOK OB CB2 SINGLE n 1.259 0.0200 1.259 0.0200 +YOK CB2 CB1 DOUBLE y 1.406 0.0129 1.406 0.0129 +YOK CB2 CB3 SINGLE y 1.413 0.0200 1.413 0.0200 +YOK CB1 CB6 SINGLE y 1.407 0.0112 1.407 0.0112 +YOK CB1 CB SINGLE n 1.446 0.0123 1.446 0.0123 +YOK CB6 CB5 DOUBLE y 1.382 0.0111 1.382 0.0111 +YOK CB5 CB4 SINGLE y 1.376 0.0151 1.376 0.0151 +YOK CB4 CB3 DOUBLE y 1.382 0.0125 1.382 0.0125 +YOK OA CA2 SINGLE n 1.259 0.0200 1.259 0.0200 +YOK CA2 CA3 DOUBLE y 1.413 0.0200 1.413 0.0200 +YOK CA2 CA1 SINGLE y 1.406 0.0129 1.406 0.0129 +YOK CA3 CA4 SINGLE y 1.382 0.0125 1.382 0.0125 +YOK CA4 CA5 DOUBLE y 1.376 0.0151 1.376 0.0151 +YOK CA5 CA6 SINGLE y 1.382 0.0111 1.382 0.0111 +YOK CA6 CA1 DOUBLE y 1.407 0.0112 1.407 0.0112 +YOK CA1 CA SINGLE n 1.446 0.0123 1.446 0.0123 +YOK CA NA DOUBLE n 1.275 0.0131 1.275 0.0131 +YOK NA CC1 SINGLE n 1.415 0.0100 1.415 0.0100 +YOK CC1 CC6 DOUBLE y 1.392 0.0100 1.392 0.0100 +YOK CBA HBA1 SINGLE n 1.092 0.0100 0.967 0.0187 +YOK CBA HBA2 SINGLE n 1.092 0.0100 0.967 0.0187 +YOK CAA HAA1 SINGLE n 1.092 0.0100 0.982 0.0162 +YOK CAA HAA2 SINGLE n 1.092 0.0100 0.982 0.0162 +YOK CC4 HC4 SINGLE n 1.085 0.0150 0.944 0.0143 +YOK CC3 HC3 SINGLE n 1.085 0.0150 0.945 0.0100 +YOK CB6 HB6 SINGLE n 1.085 0.0150 0.942 0.0169 +YOK CB5 HB5 SINGLE n 1.085 0.0150 0.943 0.0175 +YOK CB4 HB4 SINGLE n 1.085 0.0150 0.944 0.0172 +YOK CB3 HB3 SINGLE n 1.085 0.0150 0.941 0.0175 +YOK CB HB SINGLE n 1.085 0.0150 0.942 0.0200 +YOK CA3 HA3 SINGLE n 1.085 0.0150 0.941 0.0175 +YOK CA4 HA4 SINGLE n 1.085 0.0150 0.944 0.0172 +YOK CA5 HA5 SINGLE n 1.085 0.0150 0.943 0.0175 +YOK CA6 HA6 SINGLE n 1.085 0.0150 0.942 0.0169 +YOK CA HA SINGLE n 1.085 0.0150 0.942 0.0200 +YOK CC6 HC6 SINGLE n 1.085 0.0150 0.941 0.0133 loop_ _chem_comp_angle.comp_id @@ -196,95 +249,95 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -YOK O2A CGA O1A 123.000 3.000 -YOK O2A CGA CBA 118.500 3.000 -YOK O1A CGA CBA 118.500 3.000 -YOK CGA CBA HBA1 109.470 3.000 -YOK CGA CBA HBA2 109.470 3.000 -YOK CGA CBA CAA 109.470 3.000 -YOK HBA1 CBA HBA2 107.900 3.000 -YOK HBA1 CBA CAA 109.470 3.000 -YOK HBA2 CBA CAA 109.470 3.000 -YOK CBA CAA HAA1 109.470 3.000 -YOK CBA CAA HAA2 109.470 3.000 -YOK CBA CAA CC5 109.470 3.000 -YOK HAA1 CAA HAA2 107.900 3.000 -YOK HAA1 CAA CC5 109.470 3.000 -YOK HAA2 CAA CC5 109.470 3.000 -YOK CAA CC5 CC6 120.000 3.000 -YOK CAA CC5 CC4 120.000 3.000 -YOK CC6 CC5 CC4 120.000 3.000 -YOK CC5 CC6 HC6 120.000 3.000 -YOK CC5 CC6 CC1 120.000 3.000 -YOK HC6 CC6 CC1 120.000 3.000 -YOK CC6 CC1 CC2 120.000 3.000 -YOK CC6 CC1 NA 120.000 3.000 -YOK CC2 CC1 NA 120.000 3.000 -YOK CC1 CC2 CC3 120.000 3.000 -YOK CC1 CC2 NB 120.000 3.000 -YOK CC3 CC2 NB 120.000 3.000 -YOK CC2 CC3 HC3 120.000 3.000 -YOK CC2 CC3 CC4 120.000 3.000 -YOK HC3 CC3 CC4 120.000 3.000 -YOK CC3 CC4 HC4 120.000 3.000 -YOK CC3 CC4 CC5 120.000 3.000 -YOK HC4 CC4 CC5 120.000 3.000 -YOK CC1 NA CA 120.000 3.000 -YOK CC1 NA FE 120.000 3.000 -YOK CA NA FE 120.000 3.000 -YOK NA CA HA 120.000 3.000 -YOK NA CA CA1 120.000 3.000 -YOK HA CA CA1 120.000 3.000 -YOK CA CA1 CA6 120.000 3.000 -YOK CA CA1 CA2 120.000 3.000 -YOK CA6 CA1 CA2 120.000 3.000 -YOK CA1 CA6 HA6 120.000 3.000 -YOK CA1 CA6 CA5 120.000 3.000 -YOK HA6 CA6 CA5 120.000 3.000 -YOK CA6 CA5 HA5 120.000 3.000 -YOK CA6 CA5 CA4 120.000 3.000 -YOK HA5 CA5 CA4 120.000 3.000 -YOK CA5 CA4 HA4 120.000 3.000 -YOK CA5 CA4 CA3 120.000 3.000 -YOK HA4 CA4 CA3 120.000 3.000 -YOK CA4 CA3 HA3 120.000 3.000 -YOK CA4 CA3 CA2 120.000 3.000 -YOK HA3 CA3 CA2 120.000 3.000 -YOK CA1 CA2 OA 120.000 3.000 -YOK CA1 CA2 CA3 120.000 3.000 -YOK OA CA2 CA3 120.000 3.000 -YOK CA2 OA FE 120.000 3.000 -YOK NA FE OB 180.000 3.000 -YOK NA FE NB 90.000 3.000 -YOK NA FE OA 90.000 3.000 -YOK NB FE OA 180.000 3.000 -YOK OB FE NB 90.000 3.000 -YOK OB FE OA 90.000 3.000 -YOK FE OB CB2 120.000 3.000 -YOK OB CB2 CB3 120.000 3.000 -YOK OB CB2 CB1 120.000 3.000 -YOK CB3 CB2 CB1 120.000 3.000 -YOK CB2 CB3 HB3 120.000 3.000 -YOK CB2 CB3 CB4 120.000 3.000 -YOK HB3 CB3 CB4 120.000 3.000 -YOK CB3 CB4 HB4 120.000 3.000 -YOK CB3 CB4 CB5 120.000 3.000 -YOK HB4 CB4 CB5 120.000 3.000 -YOK CB4 CB5 HB5 120.000 3.000 -YOK CB4 CB5 CB6 120.000 3.000 -YOK HB5 CB5 CB6 120.000 3.000 -YOK CB5 CB6 HB6 120.000 3.000 -YOK CB5 CB6 CB1 120.000 3.000 -YOK HB6 CB6 CB1 120.000 3.000 -YOK CB6 CB1 CB 120.000 3.000 -YOK CB6 CB1 CB2 120.000 3.000 -YOK CB CB1 CB2 120.000 3.000 -YOK CB1 CB HB 120.000 3.000 -YOK CB1 CB NB 120.000 3.000 -YOK HB CB NB 120.000 3.000 -YOK CB NB CC2 120.000 3.000 -YOK CB NB FE 120.000 3.000 -YOK CC2 NB FE 120.000 3.000 +YOK FE NB CC2 119.6310 5.0 +YOK FE NB CB 119.6310 5.0 +YOK FE OB CB2 109.47 5.0 +YOK FE OA CA2 109.47 5.0 +YOK FE NA CA 119.6310 5.0 +YOK FE NA CC1 119.6310 5.0 +YOK O1A CGA O2A 124.239 1.82 +YOK O1A CGA CBA 117.880 1.50 +YOK O2A CGA CBA 117.880 1.50 +YOK CGA CBA CAA 112.080 1.50 +YOK CGA CBA HBA1 108.863 1.50 +YOK CGA CBA HBA2 108.863 1.50 +YOK CAA CBA HBA1 109.093 1.50 +YOK CAA CBA HBA2 109.093 1.50 +YOK HBA1 CBA HBA2 108.187 3.00 +YOK CBA CAA CC5 112.888 3.00 +YOK CBA CAA HAA1 108.914 1.53 +YOK CBA CAA HAA2 108.914 1.53 +YOK CC5 CAA HAA1 108.886 1.50 +YOK CC5 CAA HAA2 108.886 1.50 +YOK HAA1 CAA HAA2 107.667 2.49 +YOK CAA CC5 CC4 121.161 1.50 +YOK CAA CC5 CC6 120.787 2.28 +YOK CC4 CC5 CC6 118.052 1.83 +YOK CC5 CC4 CC3 121.610 1.50 +YOK CC5 CC4 HC4 119.242 1.50 +YOK CC3 CC4 HC4 119.148 1.50 +YOK CC4 CC3 CC2 120.517 1.50 +YOK CC4 CC3 HC3 120.143 1.50 +YOK CC2 CC3 HC3 119.340 1.50 +YOK CC3 CC2 NB 122.902 2.37 +YOK CC3 CC2 CC1 119.341 1.97 +YOK NB CC2 CC1 117.757 3.00 +YOK CC2 NB CB 120.738 3.00 +YOK OB CB2 CB1 121.741 2.77 +YOK OB CB2 CB3 121.312 2.94 +YOK CB1 CB2 CB3 116.947 1.50 +YOK CB2 CB1 CB6 119.568 2.74 +YOK CB2 CB1 CB 120.236 3.00 +YOK CB6 CB1 CB 120.197 1.50 +YOK CB1 CB6 CB5 121.425 1.50 +YOK CB1 CB6 HB6 119.072 1.50 +YOK CB5 CB6 HB6 119.503 1.50 +YOK CB6 CB5 CB4 120.298 1.50 +YOK CB6 CB5 HB5 119.796 1.50 +YOK CB4 CB5 HB5 119.906 1.50 +YOK CB5 CB4 CB3 120.755 1.50 +YOK CB5 CB4 HB4 119.818 1.50 +YOK CB3 CB4 HB4 119.428 1.50 +YOK CB2 CB3 CB4 121.008 1.50 +YOK CB2 CB3 HB3 119.081 1.50 +YOK CB4 CB3 HB3 119.911 1.50 +YOK NB CB CB1 121.984 1.50 +YOK NB CB HB 119.262 1.79 +YOK CB1 CB HB 118.753 1.73 +YOK OA CA2 CA3 121.312 2.94 +YOK OA CA2 CA1 121.741 2.77 +YOK CA3 CA2 CA1 116.947 1.50 +YOK CA2 CA3 CA4 121.008 1.50 +YOK CA2 CA3 HA3 119.081 1.50 +YOK CA4 CA3 HA3 119.911 1.50 +YOK CA3 CA4 CA5 120.755 1.50 +YOK CA3 CA4 HA4 119.428 1.50 +YOK CA5 CA4 HA4 119.818 1.50 +YOK CA4 CA5 CA6 120.298 1.50 +YOK CA4 CA5 HA5 119.906 1.50 +YOK CA6 CA5 HA5 119.796 1.50 +YOK CA5 CA6 CA1 121.425 1.50 +YOK CA5 CA6 HA6 119.503 1.50 +YOK CA1 CA6 HA6 119.072 1.50 +YOK CA2 CA1 CA6 119.568 2.74 +YOK CA2 CA1 CA 120.236 3.00 +YOK CA6 CA1 CA 120.197 1.50 +YOK CA1 CA NA 121.984 1.50 +YOK CA1 CA HA 118.753 1.73 +YOK NA CA HA 119.262 1.79 +YOK CA NA CC1 120.738 3.00 +YOK CC2 CC1 NA 117.859 3.00 +YOK CC2 CC1 CC6 118.849 1.50 +YOK NA CC1 CC6 123.292 1.87 +YOK CC5 CC6 CC1 121.638 1.50 +YOK CC5 CC6 HC6 119.548 1.50 +YOK CC1 CC6 HC6 118.809 1.50 +YOK OA FE NB 90.69 6.18 +YOK OA FE NA 90.69 6.18 +YOK OA FE OB 91.54 6.65 +YOK NB FE NA 86.86 7.2 +YOK NB FE OB 90.69 6.18 +YOK NA FE OB 170.45 8.57 loop_ _chem_comp_tor.comp_id @@ -296,112 +349,127 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -YOK var_1 O2A CGA CBA CAA -0.008 20.000 3 -YOK var_2 CGA CBA CAA CC5 -179.960 20.000 3 -YOK var_3 CBA CAA CC5 CC6 -90.086 20.000 2 -YOK CONST_1 CAA CC5 CC4 CC3 180.000 0.000 0 -YOK CONST_2 CAA CC5 CC6 CC1 180.000 0.000 0 -YOK CONST_3 CC5 CC6 CC1 NA 180.000 0.000 0 -YOK CONST_4 CC6 CC1 CC2 CC3 0.000 0.000 0 -YOK var_4 CC1 CC2 NB CB 180.000 20.000 1 -YOK CONST_5 CC1 CC2 CC3 CC4 0.000 0.000 0 -YOK CONST_6 CC2 CC3 CC4 CC5 0.000 0.000 0 -YOK var_5 CC6 CC1 NA FE 180.000 20.000 1 -YOK var_6 CC1 NA CA CA1 180.000 20.000 1 -YOK var_7 NA CA CA1 CA2 0.000 20.000 1 -YOK CONST_7 CA CA1 CA6 CA5 180.000 0.000 0 -YOK CONST_8 CA1 CA6 CA5 CA4 0.000 0.000 0 -YOK CONST_9 CA6 CA5 CA4 CA3 0.000 0.000 0 -YOK CONST_10 CA5 CA4 CA3 CA2 0.000 0.000 0 -YOK CONST_11 CA CA1 CA2 OA 0.000 0.000 0 -YOK CONST_12 CA1 CA2 CA3 CA4 0.000 0.000 0 -YOK var_8 CA1 CA2 OA FE 0.000 20.000 1 -YOK var_9 CC1 NA FE NB 0.000 20.000 1 -YOK var_10 CA2 OA FE NA 0.000 20.000 1 -YOK var_11 CB2 OB FE NB 0.000 20.000 1 -YOK var_12 FE OB CB2 CB3 180.000 20.000 1 -YOK CONST_13 OB CB2 CB1 CB6 180.000 0.000 0 -YOK CONST_14 OB CB2 CB3 CB4 180.000 0.000 0 -YOK CONST_15 CB2 CB3 CB4 CB5 0.000 0.000 0 -YOK CONST_16 CB3 CB4 CB5 CB6 0.000 0.000 0 -YOK CONST_17 CB4 CB5 CB6 CB1 0.000 0.000 0 -YOK CONST_18 CB5 CB6 CB1 CB 180.000 0.000 0 -YOK var_13 CB6 CB1 CB NB 180.000 20.000 1 -YOK var_14 CB1 CB NB CC2 180.000 20.000 1 -YOK var_15 CC2 NB FE NA 0.000 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -YOK chir_01 FE NA OB NB cross2 +YOK const_0 CB CB1 CB2 OB 0.000 0.0 1 +YOK const_1 OB CB2 CB3 CB4 180.000 0.0 1 +YOK const_2 CB CB1 CB6 CB5 180.000 0.0 1 +YOK sp2_sp2_1 NB CB CB1 CB2 180.000 5.0 2 +YOK const_3 CB4 CB5 CB6 CB1 0.000 0.0 1 +YOK const_4 CB3 CB4 CB5 CB6 0.000 0.0 1 +YOK const_5 CB2 CB3 CB4 CB5 0.000 0.0 1 +YOK const_6 OA CA2 CA3 CA4 180.000 0.0 1 +YOK const_7 CA CA1 CA2 OA 0.000 0.0 1 +YOK sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +YOK const_8 CA2 CA3 CA4 CA5 0.000 0.0 1 +YOK const_9 CA3 CA4 CA5 CA6 0.000 0.0 1 +YOK const_10 CA4 CA5 CA6 CA1 0.000 0.0 1 +YOK const_11 CA CA1 CA6 CA5 180.000 0.0 1 +YOK sp2_sp2_2 NA CA CA1 CA2 180.000 5.0 2 +YOK sp2_sp2_3 CA1 CA NA CC1 180.000 5.0 2 +YOK sp2_sp2_4 CC2 CC1 NA CA 180.000 5.0 2 +YOK const_12 NA CC1 CC6 CC5 180.000 0.0 1 +YOK sp3_sp3_1 CC5 CAA CBA CGA 180.000 10.0 3 +YOK sp2_sp3_2 CC4 CC5 CAA CBA -90.000 20.0 6 +YOK const_13 CAA CC5 CC6 CC1 180.000 0.0 1 +YOK const_14 CC3 CC4 CC5 CAA 180.000 0.0 1 +YOK const_15 CC2 CC3 CC4 CC5 0.000 0.0 1 +YOK const_16 NB CC2 CC3 CC4 180.000 0.0 1 +YOK const_17 NA CC1 CC2 NB 0.000 0.0 1 +YOK sp2_sp2_5 CC3 CC2 NB CB 180.000 5.0 2 +YOK sp2_sp2_6 CB1 CB NB CC2 180.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -YOK plan-1 CGA 0.020 -YOK plan-1 O1A 0.020 -YOK plan-1 O2A 0.020 -YOK plan-1 CBA 0.020 -YOK plan-2 CC5 0.020 -YOK plan-2 CAA 0.020 -YOK plan-2 CC4 0.020 -YOK plan-2 CC6 0.020 -YOK plan-2 CC3 0.020 -YOK plan-2 CC2 0.020 -YOK plan-2 CC1 0.020 -YOK plan-2 HC4 0.020 -YOK plan-2 HC3 0.020 -YOK plan-2 NB 0.020 -YOK plan-2 NA 0.020 -YOK plan-2 HC6 0.020 -YOK plan-3 NB 0.020 +YOK plan-7 FE 0.060 +YOK plan-7 NB 0.060 +YOK plan-7 CC2 0.060 +YOK plan-7 CB 0.060 +YOK plan-8 FE 0.060 +YOK plan-8 NA 0.060 +YOK plan-8 CA 0.060 +YOK plan-8 CC1 0.060 +YOK plan-1 CB 0.020 +YOK plan-1 CB1 0.020 +YOK plan-1 CB2 0.020 +YOK plan-1 CB3 0.020 +YOK plan-1 CB4 0.020 +YOK plan-1 CB5 0.020 +YOK plan-1 CB6 0.020 +YOK plan-1 HB3 0.020 +YOK plan-1 HB4 0.020 +YOK plan-1 HB5 0.020 +YOK plan-1 HB6 0.020 +YOK plan-1 OB 0.020 +YOK plan-2 CA 0.020 +YOK plan-2 CA1 0.020 +YOK plan-2 CA2 0.020 +YOK plan-2 CA3 0.020 +YOK plan-2 CA4 0.020 +YOK plan-2 CA5 0.020 +YOK plan-2 CA6 0.020 +YOK plan-2 HA3 0.020 +YOK plan-2 HA4 0.020 +YOK plan-2 HA5 0.020 +YOK plan-2 HA6 0.020 +YOK plan-2 OA 0.020 +YOK plan-3 CAA 0.020 +YOK plan-3 CC1 0.020 YOK plan-3 CC2 0.020 -YOK plan-3 FE 0.020 -YOK plan-3 CB 0.020 -YOK plan-3 HB 0.020 -YOK plan-4 CB2 0.020 -YOK plan-4 OB 0.020 -YOK plan-4 CB1 0.020 -YOK plan-4 CB3 0.020 -YOK plan-4 CB6 0.020 -YOK plan-4 CB5 0.020 -YOK plan-4 CB4 0.020 -YOK plan-4 CB 0.020 -YOK plan-4 HB6 0.020 -YOK plan-4 HB5 0.020 -YOK plan-4 HB4 0.020 -YOK plan-4 HB3 0.020 -YOK plan-4 HB 0.020 -YOK plan-5 CB 0.020 -YOK plan-5 NB 0.020 +YOK plan-3 CC3 0.020 +YOK plan-3 CC4 0.020 +YOK plan-3 CC5 0.020 +YOK plan-3 CC6 0.020 +YOK plan-3 HC3 0.020 +YOK plan-3 HC4 0.020 +YOK plan-3 HC6 0.020 +YOK plan-3 NA 0.020 +YOK plan-3 NB 0.020 +YOK plan-4 CBA 0.020 +YOK plan-4 CGA 0.020 +YOK plan-4 O1A 0.020 +YOK plan-4 O2A 0.020 +YOK plan-5 CB 0.020 YOK plan-5 CB1 0.020 -YOK plan-5 HB 0.020 -YOK plan-6 CA2 0.020 -YOK plan-6 OA 0.020 -YOK plan-6 CA3 0.020 +YOK plan-5 HB 0.020 +YOK plan-5 NB 0.020 +YOK plan-6 CA 0.020 YOK plan-6 CA1 0.020 -YOK plan-6 CA4 0.020 -YOK plan-6 CA5 0.020 -YOK plan-6 CA6 0.020 -YOK plan-6 HA3 0.020 -YOK plan-6 HA4 0.020 -YOK plan-6 HA5 0.020 -YOK plan-6 HA6 0.020 -YOK plan-6 CA 0.020 -YOK plan-6 HA 0.020 -YOK plan-7 CA 0.020 -YOK plan-7 CA1 0.020 -YOK plan-7 NA 0.020 -YOK plan-7 HA 0.020 -YOK plan-8 NA 0.020 -YOK plan-8 FE 0.020 -YOK plan-8 CA 0.020 -YOK plan-8 CC1 0.020 -YOK plan-8 HA 0.020 +YOK plan-6 HA 0.020 +YOK plan-6 NA 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +YOK ring-1 CB2 YES +YOK ring-1 CB1 YES +YOK ring-1 CB6 YES +YOK ring-1 CB5 YES +YOK ring-1 CB4 YES +YOK ring-1 CB3 YES +YOK ring-2 CA2 YES +YOK ring-2 CA3 YES +YOK ring-2 CA4 YES +YOK ring-2 CA5 YES +YOK ring-2 CA6 YES +YOK ring-2 CA1 YES +YOK ring-3 CC5 YES +YOK ring-3 CC4 YES +YOK ring-3 CC3 YES +YOK ring-3 CC2 YES +YOK ring-3 CC1 YES +YOK ring-3 CC6 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +YOK acedrg 311 'dictionary generator' +YOK 'acedrg_database' 12 'data source' +YOK rdkit 2019.09.1 'Chemoinformatics tool' +YOK servalcat 0.4.93 'optimization tool' +YOK metalCoord 0.1.63 'metal coordination analysis' diff --git a/y/YOL.cif b/y/YOL.cif index 50ab66b59..2d8646f8b 100644 --- a/y/YOL.cif +++ b/y/YOL.cif @@ -7,59 +7,60 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -YOL YOL '"[[2,2'-[4-CARBOXY-1,2-PHENYLENEBIS(' NON-POLYMER 41 28 . +YOL YOL "[[2,2'-[4-CARBOXY-1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[PHENOLATO]](2-)-N,N',O,O']-IRON" NON-POLYMER 40 27 . data_comp_YOL loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -YOL O1A O OC -0.500 0.000 0.000 0.000 -YOL CAA C C 0.000 -0.548 1.124 0.011 -YOL O2A O OC -0.500 0.151 2.162 0.016 -YOL CC5 C CR6 0.000 -2.020 1.228 0.019 -YOL CC4 C CR16 0.000 -2.635 2.486 0.031 -YOL HC4 H H 0.000 -2.029 3.383 0.037 -YOL CC3 C CR16 0.000 -3.991 2.583 0.034 -YOL HC3 H H 0.000 -4.457 3.560 0.043 -YOL CC2 C CR6 0.000 -4.800 1.420 0.025 -YOL NB N N 1.000 -6.169 1.431 0.017 -YOL CB C C1 0.000 -6.912 2.497 0.005 -YOL HB H H 0.000 -6.406 3.448 0.007 -YOL CB1 C CR6 0.000 -8.368 2.519 -0.010 -YOL CB6 C CR16 0.000 -9.027 3.759 -0.024 -YOL HB6 H H 0.000 -8.451 4.676 -0.021 -YOL CB5 C CR16 0.000 -10.401 3.812 -0.042 -YOL HB5 H H 0.000 -10.906 4.770 -0.054 -YOL CB4 C CR16 0.000 -11.139 2.639 -0.045 -YOL HB4 H H 0.000 -12.221 2.684 -0.059 -YOL CB3 C CR16 0.000 -10.504 1.416 -0.030 -YOL HB3 H H 0.000 -11.093 0.507 -0.032 -YOL CB2 C CR6 0.000 -9.110 1.335 -0.012 -YOL OB O O2 0.000 -8.555 0.126 0.002 -YOL FE FE FE 0.000 -6.833 -0.314 0.020 -YOL NA N N 1.000 -5.060 -0.901 0.018 -YOL CC1 C CR6 0.000 -4.204 0.171 0.019 -YOL CC6 C CR16 0.000 -2.798 0.076 0.014 -YOL HC6 H H 0.000 -2.322 -0.897 0.007 -YOL OA O O2 0.000 -7.581 -1.927 0.006 -YOL CA2 C CR6 0.000 -8.851 -2.300 -0.129 -YOL CA1 C CR6 0.000 -9.900 -1.393 -0.297 -YOL CA C C1 0.000 -9.661 0.044 -0.334 -YOL HA H H 0.000 -10.268 0.931 -0.409 -YOL CA3 C CR16 0.000 -9.140 -3.666 -0.099 -YOL HA3 H H 0.000 -8.337 -4.380 0.031 -YOL CA4 C CR16 0.000 -10.436 -4.114 -0.234 -YOL HA4 H H 0.000 -10.644 -5.177 -0.210 -YOL CA5 C CR16 0.000 -11.476 -3.214 -0.401 -YOL HA5 H H 0.000 -12.493 -3.573 -0.507 -YOL CA6 C CR16 0.000 -11.216 -1.863 -0.433 -YOL HA6 H H 0.000 -12.029 -1.160 -0.564 +YOL FE FE FE FE 2.00 -2.217 12.265 35.995 +YOL O2A O2A O OC -1 -3.461 12.173 43.546 +YOL CAA CAA C C 0 -3.756 12.783 42.484 +YOL O1A O1A O O 0 -4.395 13.868 42.502 +YOL CC5 CC5 C CR6 0 -3.331 12.193 41.150 +YOL CC6 CC6 C CR16 0 -3.642 12.846 39.961 +YOL CC1 CC1 C CR6 0 -3.233 12.317 38.711 +YOL CC2 CC2 C CR6 0 -2.557 11.087 38.676 +YOL CC3 CC3 C CR16 0 -2.238 10.455 39.882 +YOL CC4 CC4 C CR16 0 -2.629 10.994 41.090 +YOL NA NA N N 1 -3.504 12.867 37.435 +YOL CA CA C C1 0 -4.194 13.879 37.066 +YOL CA1 CA1 C CR6 0 -4.480 14.136 35.667 +YOL CA6 CA6 C CR16 0 -5.090 15.348 35.289 +YOL CA5 CA5 C CR16 0 -5.382 15.622 33.968 +YOL CA4 CA4 C CR16 0 -5.097 14.692 32.999 +YOL CA3 CA3 C CR16 0 -4.514 13.485 33.334 +YOL CA2 CA2 C CR6 0 -4.193 13.169 34.679 +YOL OA OA O OC -1 -3.663 12.055 34.961 +YOL OB OB O OC -1 -0.973 11.473 34.984 +YOL CB2 CB2 C CR6 0 -1.014 10.243 34.707 +YOL CB3 CB3 C CR16 0 -0.595 9.851 33.410 +YOL CB4 CB4 C CR16 0 -0.583 8.525 33.027 +YOL CB5 CB5 C CR16 0 -0.964 7.547 33.907 +YOL CB6 CB6 C CR16 0 -1.363 7.889 35.183 +YOL CB1 CB1 C CR6 0 -1.378 9.228 35.623 +YOL CB CB C C1 0 -1.831 9.505 36.974 +YOL NB NB N N 1 -2.203 10.668 37.367 +YOL HC6 HC6 H H 0 -4.113 13.658 39.972 +YOL HC3 HC3 H H 0 -1.760 9.634 39.865 +YOL HC4 HC4 H H 0 -2.411 10.537 41.884 +YOL HA HA H H 0 -4.526 14.476 37.715 +YOL HA6 HA6 H H 0 -5.281 15.991 35.951 +YOL HA5 HA5 H H 0 -5.779 16.444 33.734 +YOL HA4 HA4 H H 0 -5.299 14.877 32.096 +YOL HA3 HA3 H H 0 -4.323 12.856 32.661 +YOL HB3 HB3 H H 0 -0.331 10.515 32.798 +YOL HB4 HB4 H H 0 -0.309 8.294 32.153 +YOL HB5 HB5 H H 0 -0.955 6.642 33.642 +YOL HB6 HB6 H H 0 -1.624 7.210 35.782 +YOL HB HB H H 0 -1.856 8.790 37.588 loop_ _chem_comp_tree.comp_id @@ -69,107 +70,153 @@ _chem_comp_tree.atom_forward _chem_comp_tree.connect_type YOL O1A n/a CAA START YOL CAA O1A CC5 . -YOL O2A CAA . . +YOL O2A CAA . . YOL CC5 CAA CC4 . YOL CC4 CC5 CC3 . -YOL HC4 CC4 . . +YOL HC4 CC4 . . YOL CC3 CC4 CC2 . -YOL HC3 CC3 . . -YOL CC2 CC3 NB . -YOL NB CC2 FE . -YOL CB NB CB1 . -YOL HB CB . . -YOL CB1 CB CB2 . +YOL HC3 CC3 . . +YOL CC2 CC3 NB . +YOL NB CC2 FE . +YOL CB NB CB1 . +YOL HB CB . . +YOL CB1 CB CB2 . YOL CB6 CB1 CB5 . -YOL HB6 CB6 . . +YOL HB6 CB6 . . YOL CB5 CB6 CB4 . -YOL HB5 CB5 . . +YOL HB5 CB5 . . YOL CB4 CB5 CB3 . -YOL HB4 CB4 . . +YOL HB4 CB4 . . YOL CB3 CB4 HB3 . -YOL HB3 CB3 . . -YOL CB2 CB1 OB . -YOL OB CB2 . . -YOL FE NB OA . -YOL NA FE CC1 . -YOL CC1 NA CC6 . +YOL HB3 CB3 . . +YOL CB2 CB1 OB . +YOL OB CB2 . . +YOL FE NB OA . +YOL NA FE CC1 . +YOL CC1 NA CC6 . YOL CC6 CC1 HC6 . -YOL HC6 CC6 . . -YOL OA FE CA2 . -YOL CA2 OA CA3 . -YOL CA1 CA2 CA . -YOL CA CA1 HA . -YOL HA CA . . +YOL HC6 CC6 . . +YOL OA FE CA2 . +YOL CA2 OA CA3 . +YOL CA1 CA2 CA . +YOL CA CA1 HA . +YOL HA CA . . YOL CA3 CA2 CA4 . -YOL HA3 CA3 . . +YOL HA3 CA3 . . YOL CA4 CA3 CA5 . -YOL HA4 CA4 . . +YOL HA4 CA4 . . YOL CA5 CA4 CA6 . -YOL HA5 CA5 . . +YOL HA5 CA5 . . YOL CA6 CA5 HA6 . -YOL HA6 CA6 . END -YOL CC5 CC6 . ADD -YOL CC1 CC2 . ADD -YOL NA CA . ADD -YOL CA1 CA6 . ADD -YOL FE OB . ADD -YOL CB2 CB3 . ADD +YOL HA6 CA6 . END +YOL CC5 CC6 . ADD +YOL CC1 CC2 . ADD +YOL NA CA . ADD +YOL CA1 CA6 . ADD +YOL FE OB . ADD +YOL CB2 CB3 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +YOL O2A O(CC[6a]O) +YOL CAA C(C[6a]C[6a]2)(O)2 +YOL O1A O(CC[6a]O) +YOL CC5 C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|H<1>,1|N<2>} +YOL CC6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<2>} +YOL CC1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NC){1|H<1>,2|C<3>} +YOL CC2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NC){1|C<3>,2|H<1>} +YOL CC3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|N<2>,2|C<3>} +YOL CC4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +YOL NA N(C[6a]C[6a]2)(CC[6a]H) +YOL CA C(C[6a]C[6a]2)(NC[6a])(H) +YOL CA1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHN){1|C<3>,2|H<1>} +YOL CA6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<1>} +YOL CA5 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +YOL CA4 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<1>} +YOL CA3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +YOL CA2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|C<3>,2|H<1>} +YOL OA O(C[6a]C[6a]2) +YOL OB O(C[6a]C[6a]2) +YOL CB2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|C<3>,2|H<1>} +YOL CB3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +YOL CB4 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<1>} +YOL CB5 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +YOL CB6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<1>} +YOL CB1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHN){1|C<3>,2|H<1>} +YOL CB C(C[6a]C[6a]2)(NC[6a])(H) +YOL NB N(C[6a]C[6a]2)(CC[6a]H) +YOL HC6 H(C[6a]C[6a]2) +YOL HC3 H(C[6a]C[6a]2) +YOL HC4 H(C[6a]C[6a]2) +YOL HA H(CC[6a]N) +YOL HA6 H(C[6a]C[6a]2) +YOL HA5 H(C[6a]C[6a]2) +YOL HA4 H(C[6a]C[6a]2) +YOL HA3 H(C[6a]C[6a]2) +YOL HB3 H(C[6a]C[6a]2) +YOL HB4 H(C[6a]C[6a]2) +YOL HB5 H(C[6a]C[6a]2) +YOL HB6 H(C[6a]C[6a]2) +YOL HB H(CC[6a]N) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -YOL O2A CAA deloc 1.250 0.020 1.250 0.020 -YOL CAA O1A deloc 1.250 0.020 1.250 0.020 -YOL CC5 CAA single 1.500 0.020 1.500 0.020 -YOL CC5 CC6 single 1.390 0.020 1.390 0.020 -YOL CC4 CC5 double 1.390 0.020 1.390 0.020 -YOL CC6 CC1 double 1.390 0.020 1.390 0.020 -YOL HC6 CC6 single 1.082 0.013 0.975 0.010 -YOL CC1 CC2 single 1.487 0.020 1.487 0.020 -YOL CC1 NA single 1.400 0.020 1.400 0.020 -YOL CC2 CC3 double 1.390 0.020 1.390 0.020 -YOL NB CC2 single 1.400 0.020 1.400 0.020 -YOL CC3 CC4 single 1.390 0.020 1.390 0.020 -YOL HC3 CC3 single 1.082 0.013 0.975 0.010 -YOL HC4 CC4 single 1.082 0.013 0.975 0.010 -YOL NA CA double 1.260 0.020 1.260 0.020 -YOL NA FE single 1.855 0.020 1.855 0.020 -YOL CA CA1 single 1.480 0.020 1.480 0.020 -YOL HA CA single 1.082 0.013 0.975 0.010 -YOL CA1 CA6 double 1.390 0.020 1.390 0.020 -YOL CA1 CA2 single 1.487 0.020 1.487 0.020 -YOL CA6 CA5 single 1.390 0.020 1.390 0.020 -YOL HA6 CA6 single 1.082 0.013 0.975 0.010 -YOL CA5 CA4 double 1.390 0.020 1.390 0.020 -YOL HA5 CA5 single 1.082 0.013 0.975 0.010 -YOL CA4 CA3 single 1.390 0.020 1.390 0.020 -YOL HA4 CA4 single 1.082 0.013 0.975 0.010 -YOL CA3 CA2 double 1.390 0.020 1.390 0.020 -YOL HA3 CA3 single 1.082 0.013 0.975 0.010 -YOL CA2 OA single 1.370 0.020 1.370 0.020 -YOL OA FE single 1.870 0.020 1.870 0.020 -YOL FE OB single 1.870 0.020 1.870 0.020 -YOL FE NB single 1.855 0.020 1.855 0.020 -YOL OB CB2 single 1.370 0.020 1.370 0.020 -YOL CB2 CB3 double 1.390 0.020 1.390 0.020 -YOL CB2 CB1 single 1.487 0.020 1.487 0.020 -YOL CB3 CB4 single 1.390 0.020 1.390 0.020 -YOL HB3 CB3 single 1.082 0.013 0.975 0.010 -YOL CB4 CB5 double 1.390 0.020 1.390 0.020 -YOL HB4 CB4 single 1.082 0.013 0.975 0.010 -YOL CB5 CB6 single 1.390 0.020 1.390 0.020 -YOL HB5 CB5 single 1.082 0.013 0.975 0.010 -YOL CB6 CB1 double 1.390 0.020 1.390 0.020 -YOL HB6 CB6 single 1.082 0.013 0.975 0.010 -YOL CB1 CB single 1.480 0.020 1.480 0.020 -YOL CB NB double 1.260 0.020 1.260 0.020 -YOL HB CB single 1.082 0.013 0.975 0.010 +YOL NA FE SINGLE n 2.15 0.08 2.15 0.08 +YOL OA FE SINGLE n 1.79 0.01 1.79 0.01 +YOL FE OB SINGLE n 1.79 0.01 1.79 0.01 +YOL FE NB SINGLE n 2.15 0.08 2.15 0.08 +YOL O2A CAA SINGLE n 1.255 0.0175 1.255 0.0175 +YOL CAA O1A DOUBLE n 1.255 0.0175 1.255 0.0175 +YOL CAA CC5 SINGLE n 1.510 0.0108 1.510 0.0108 +YOL CC5 CC6 DOUBLE y 1.389 0.0100 1.389 0.0100 +YOL CC5 CC4 SINGLE y 1.388 0.0111 1.388 0.0111 +YOL CC6 CC1 SINGLE y 1.408 0.0200 1.408 0.0200 +YOL CC1 CC2 DOUBLE y 1.404 0.0100 1.404 0.0100 +YOL CC1 NA SINGLE n 1.413 0.0100 1.413 0.0100 +YOL CC2 CC3 SINGLE y 1.395 0.0100 1.395 0.0100 +YOL CC2 NB SINGLE n 1.413 0.0100 1.413 0.0100 +YOL CC3 CC4 DOUBLE y 1.379 0.0100 1.379 0.0100 +YOL NA CA DOUBLE n 1.275 0.0131 1.275 0.0131 +YOL CA CA1 SINGLE n 1.446 0.0123 1.446 0.0123 +YOL CA1 CA6 DOUBLE y 1.407 0.0112 1.407 0.0112 +YOL CA1 CA2 SINGLE y 1.406 0.0129 1.406 0.0129 +YOL CA6 CA5 SINGLE y 1.382 0.0111 1.382 0.0111 +YOL CA5 CA4 DOUBLE y 1.376 0.0151 1.376 0.0151 +YOL CA4 CA3 SINGLE y 1.382 0.0125 1.382 0.0125 +YOL CA3 CA2 DOUBLE y 1.413 0.0200 1.413 0.0200 +YOL CA2 OA SINGLE n 1.259 0.0200 1.259 0.0200 +YOL OB CB2 SINGLE n 1.259 0.0200 1.259 0.0200 +YOL CB2 CB3 DOUBLE y 1.413 0.0200 1.413 0.0200 +YOL CB2 CB1 SINGLE y 1.406 0.0129 1.406 0.0129 +YOL CB3 CB4 SINGLE y 1.382 0.0125 1.382 0.0125 +YOL CB4 CB5 DOUBLE y 1.376 0.0151 1.376 0.0151 +YOL CB5 CB6 SINGLE y 1.382 0.0111 1.382 0.0111 +YOL CB6 CB1 DOUBLE y 1.407 0.0112 1.407 0.0112 +YOL CB1 CB SINGLE n 1.446 0.0123 1.446 0.0123 +YOL CB NB DOUBLE n 1.275 0.0131 1.275 0.0131 +YOL CC6 HC6 SINGLE n 1.085 0.0150 0.940 0.0194 +YOL CC3 HC3 SINGLE n 1.085 0.0150 0.950 0.0100 +YOL CC4 HC4 SINGLE n 1.085 0.0150 0.942 0.0169 +YOL CA HA SINGLE n 1.085 0.0150 0.942 0.0200 +YOL CA6 HA6 SINGLE n 1.085 0.0150 0.942 0.0169 +YOL CA5 HA5 SINGLE n 1.085 0.0150 0.943 0.0175 +YOL CA4 HA4 SINGLE n 1.085 0.0150 0.944 0.0172 +YOL CA3 HA3 SINGLE n 1.085 0.0150 0.941 0.0175 +YOL CB3 HB3 SINGLE n 1.085 0.0150 0.941 0.0175 +YOL CB4 HB4 SINGLE n 1.085 0.0150 0.944 0.0172 +YOL CB5 HB5 SINGLE n 1.085 0.0150 0.943 0.0175 +YOL CB6 HB6 SINGLE n 1.085 0.0150 0.942 0.0169 +YOL CB HB SINGLE n 1.085 0.0150 0.942 0.0200 loop_ _chem_comp_angle.comp_id @@ -178,83 +225,83 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -YOL O1A CAA O2A 123.000 3.000 -YOL O1A CAA CC5 120.000 3.000 -YOL O2A CAA CC5 120.000 3.000 -YOL CAA CC5 CC4 120.000 3.000 -YOL CAA CC5 CC6 120.000 3.000 -YOL CC4 CC5 CC6 120.000 3.000 -YOL CC5 CC4 HC4 120.000 3.000 -YOL CC5 CC4 CC3 120.000 3.000 -YOL HC4 CC4 CC3 120.000 3.000 -YOL CC4 CC3 HC3 120.000 3.000 -YOL CC4 CC3 CC2 120.000 3.000 -YOL HC3 CC3 CC2 120.000 3.000 -YOL CC3 CC2 NB 120.000 3.000 -YOL CC3 CC2 CC1 120.000 3.000 -YOL NB CC2 CC1 120.000 3.000 -YOL CC2 NB CB 120.000 3.000 -YOL CC2 NB FE 120.000 3.000 -YOL CB NB FE 120.000 3.000 -YOL NB CB HB 120.000 3.000 -YOL NB CB CB1 120.000 3.000 -YOL HB CB CB1 120.000 3.000 -YOL CB CB1 CB6 120.000 3.000 -YOL CB CB1 CB2 120.000 3.000 -YOL CB6 CB1 CB2 120.000 3.000 -YOL CB1 CB6 HB6 120.000 3.000 -YOL CB1 CB6 CB5 120.000 3.000 -YOL HB6 CB6 CB5 120.000 3.000 -YOL CB6 CB5 HB5 120.000 3.000 -YOL CB6 CB5 CB4 120.000 3.000 -YOL HB5 CB5 CB4 120.000 3.000 -YOL CB5 CB4 HB4 120.000 3.000 -YOL CB5 CB4 CB3 120.000 3.000 -YOL HB4 CB4 CB3 120.000 3.000 -YOL CB4 CB3 HB3 120.000 3.000 -YOL CB4 CB3 CB2 120.000 3.000 -YOL HB3 CB3 CB2 120.000 3.000 -YOL CB1 CB2 OB 120.000 3.000 -YOL CB1 CB2 CB3 120.000 3.000 -YOL OB CB2 CB3 120.000 3.000 -YOL CB2 OB FE 120.000 3.000 -YOL NB FE NA 90.000 3.000 -YOL NB FE OA 180.000 3.000 -YOL NB FE OB 90.000 3.000 -YOL NA FE OA 90.000 3.000 -YOL NA FE OB 180.000 3.000 -YOL OA FE OB 90.000 3.000 -YOL FE NA CC1 120.000 3.000 -YOL FE NA CA 120.000 3.000 -YOL CC1 NA CA 120.000 3.000 -YOL NA CC1 CC6 120.000 3.000 -YOL NA CC1 CC2 120.000 3.000 -YOL CC6 CC1 CC2 120.000 3.000 -YOL CC1 CC6 HC6 120.000 3.000 -YOL CC1 CC6 CC5 120.000 3.000 -YOL HC6 CC6 CC5 120.000 3.000 -YOL FE OA CA2 120.000 3.000 -YOL OA CA2 CA1 120.000 3.000 -YOL OA CA2 CA3 120.000 3.000 -YOL CA1 CA2 CA3 120.000 3.000 -YOL CA2 CA1 CA 120.000 3.000 -YOL CA2 CA1 CA6 120.000 3.000 -YOL CA CA1 CA6 120.000 3.000 -YOL CA1 CA HA 120.000 3.000 -YOL CA1 CA NA 120.000 3.000 -YOL HA CA NA 120.000 3.000 -YOL CA2 CA3 HA3 120.000 3.000 -YOL CA2 CA3 CA4 120.000 3.000 -YOL HA3 CA3 CA4 120.000 3.000 -YOL CA3 CA4 HA4 120.000 3.000 -YOL CA3 CA4 CA5 120.000 3.000 -YOL HA4 CA4 CA5 120.000 3.000 -YOL CA4 CA5 HA5 120.000 3.000 -YOL CA4 CA5 CA6 120.000 3.000 -YOL HA5 CA5 CA6 120.000 3.000 -YOL CA5 CA6 HA6 120.000 3.000 -YOL CA5 CA6 CA1 120.000 3.000 -YOL HA6 CA6 CA1 120.000 3.000 +YOL FE NA CC1 119.6310 5.0 +YOL FE NA CA 119.6310 5.0 +YOL FE OA CA2 109.47 5.0 +YOL FE OB CB2 109.47 5.0 +YOL FE NB CC2 119.6310 5.0 +YOL FE NB CB 119.6310 5.0 +YOL O2A CAA O1A 124.364 2.43 +YOL O2A CAA CC5 117.818 1.93 +YOL O1A CAA CC5 117.818 1.93 +YOL CAA CC5 CC6 119.840 1.50 +YOL CAA CC5 CC4 120.399 1.50 +YOL CC6 CC5 CC4 119.760 1.50 +YOL CC5 CC6 CC1 120.904 1.50 +YOL CC5 CC6 HC6 120.393 1.50 +YOL CC1 CC6 HC6 118.703 1.50 +YOL CC6 CC1 CC2 118.802 1.50 +YOL CC6 CC1 NA 123.316 1.87 +YOL CC2 CC1 NA 117.882 3.00 +YOL CC1 CC2 CC3 119.294 1.97 +YOL CC1 CC2 NB 117.780 3.00 +YOL CC3 CC2 NB 122.926 2.37 +YOL CC2 CC3 CC4 120.470 1.50 +YOL CC2 CC3 HC3 119.364 1.50 +YOL CC4 CC3 HC3 120.166 1.50 +YOL CC5 CC4 CC3 120.770 1.50 +YOL CC5 CC4 HC4 119.831 1.50 +YOL CC3 CC4 HC4 119.400 1.50 +YOL CC1 NA CA 120.738 3.00 +YOL NA CA CA1 121.984 1.50 +YOL NA CA HA 119.262 1.79 +YOL CA1 CA HA 118.753 1.73 +YOL CA CA1 CA6 120.197 1.50 +YOL CA CA1 CA2 120.236 3.00 +YOL CA6 CA1 CA2 119.568 2.74 +YOL CA1 CA6 CA5 121.425 1.50 +YOL CA1 CA6 HA6 119.072 1.50 +YOL CA5 CA6 HA6 119.503 1.50 +YOL CA6 CA5 CA4 120.298 1.50 +YOL CA6 CA5 HA5 119.796 1.50 +YOL CA4 CA5 HA5 119.906 1.50 +YOL CA5 CA4 CA3 120.755 1.50 +YOL CA5 CA4 HA4 119.818 1.50 +YOL CA3 CA4 HA4 119.428 1.50 +YOL CA4 CA3 CA2 121.008 1.50 +YOL CA4 CA3 HA3 119.911 1.50 +YOL CA2 CA3 HA3 119.081 1.50 +YOL CA1 CA2 CA3 116.947 1.50 +YOL CA1 CA2 OA 121.741 2.77 +YOL CA3 CA2 OA 121.312 2.94 +YOL OB CB2 CB3 121.312 2.94 +YOL OB CB2 CB1 121.741 2.77 +YOL CB3 CB2 CB1 116.947 1.50 +YOL CB2 CB3 CB4 121.008 1.50 +YOL CB2 CB3 HB3 119.081 1.50 +YOL CB4 CB3 HB3 119.911 1.50 +YOL CB3 CB4 CB5 120.755 1.50 +YOL CB3 CB4 HB4 119.428 1.50 +YOL CB5 CB4 HB4 119.818 1.50 +YOL CB4 CB5 CB6 120.298 1.50 +YOL CB4 CB5 HB5 119.906 1.50 +YOL CB6 CB5 HB5 119.796 1.50 +YOL CB5 CB6 CB1 121.425 1.50 +YOL CB5 CB6 HB6 119.503 1.50 +YOL CB1 CB6 HB6 119.072 1.50 +YOL CB2 CB1 CB6 119.568 2.74 +YOL CB2 CB1 CB 120.236 3.00 +YOL CB6 CB1 CB 120.197 1.50 +YOL CB1 CB NB 121.984 1.50 +YOL CB1 CB HB 118.753 1.73 +YOL NB CB HB 119.262 1.79 +YOL CC2 NB CB 120.738 3.00 +YOL OA FE NA 90.69 6.18 +YOL OA FE NB 90.69 6.18 +YOL OA FE OB 91.54 6.65 +YOL NA FE NB 86.86 7.2 +YOL NA FE OB 170.45 8.57 +YOL NB FE OB 90.69 6.18 loop_ _chem_comp_tor.comp_id @@ -266,110 +313,125 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -YOL var_1 O1A CAA CC5 CC4 -180.000 20.000 1 -YOL CONST_1 CAA CC5 CC6 CC1 180.000 0.000 0 -YOL CONST_2 CAA CC5 CC4 CC3 180.000 0.000 0 -YOL CONST_3 CC5 CC4 CC3 CC2 0.000 0.000 0 -YOL CONST_4 CC4 CC3 CC2 NB 180.000 0.000 0 -YOL var_2 CC3 CC2 NB FE 180.000 20.000 1 -YOL var_3 CC2 NB CB CB1 180.000 20.000 1 -YOL var_4 NB CB CB1 CB2 0.000 20.000 1 -YOL CONST_5 CB CB1 CB6 CB5 180.000 0.000 0 -YOL CONST_6 CB1 CB6 CB5 CB4 0.000 0.000 0 -YOL CONST_7 CB6 CB5 CB4 CB3 0.000 0.000 0 -YOL CONST_8 CB5 CB4 CB3 CB2 0.000 0.000 0 -YOL CONST_9 CB CB1 CB2 OB 0.000 0.000 0 -YOL CONST_10 CB1 CB2 CB3 CB4 0.000 0.000 0 -YOL var_5 CB1 CB2 OB FE 0.000 20.000 1 -YOL var_6 CC2 NB FE NA 0.000 20.000 1 -YOL var_7 CB2 OB FE NB 0.000 20.000 1 -YOL var_8 CC1 NA FE NB 0.000 20.000 1 -YOL var_9 FE NA CA CA1 0.000 20.000 1 -YOL var_10 FE NA CC1 CC6 180.000 20.000 1 -YOL CONST_11 NA CC1 CC2 CC3 180.000 0.000 0 -YOL CONST_12 NA CC1 CC6 CC5 180.000 0.000 0 -YOL var_11 CA2 OA FE NA 0.000 20.000 1 -YOL var_12 FE OA CA2 CA3 180.000 20.000 1 -YOL CONST_13 OA CA2 CA1 CA 0.000 0.000 0 -YOL CONST_14 CA2 CA1 CA6 CA5 0.000 0.000 0 -YOL var_13 CA2 CA1 CA NA 0.000 20.000 1 -YOL CONST_15 OA CA2 CA3 CA4 180.000 0.000 0 -YOL CONST_16 CA2 CA3 CA4 CA5 0.000 0.000 0 -YOL CONST_17 CA3 CA4 CA5 CA6 0.000 0.000 0 -YOL CONST_18 CA4 CA5 CA6 CA1 0.000 0.000 0 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -YOL chir_01 FE NB OA NA cross2 +YOL sp2_sp2_1 NA CA CA1 CA6 180.000 5.0 2 +YOL const_0 CA CA1 CA6 CA5 180.000 0.0 1 +YOL const_1 CA CA1 CA2 OA 0.000 0.0 1 +YOL const_2 CA4 CA5 CA6 CA1 0.000 0.0 1 +YOL const_3 CA3 CA4 CA5 CA6 0.000 0.0 1 +YOL const_4 CA2 CA3 CA4 CA5 0.000 0.0 1 +YOL const_5 OA CA2 CA3 CA4 180.000 0.0 1 +YOL const_6 OB CB2 CB3 CB4 180.000 0.0 1 +YOL const_7 CB CB1 CB2 OB 0.000 0.0 1 +YOL sp2_sp2_2 O2A CAA CC5 CC6 180.000 5.0 2 +YOL const_8 CB2 CB3 CB4 CB5 0.000 0.0 1 +YOL const_9 CB3 CB4 CB5 CB6 0.000 0.0 1 +YOL const_10 CB4 CB5 CB6 CB1 0.000 0.0 1 +YOL const_11 CB CB1 CB6 CB5 180.000 0.0 1 +YOL sp2_sp2_3 NB CB CB1 CB2 180.000 5.0 2 +YOL sp2_sp2_4 CB1 CB NB CC2 180.000 5.0 2 +YOL const_12 CAA CC5 CC6 CC1 180.000 0.0 1 +YOL const_13 CC3 CC4 CC5 CAA 180.000 0.0 1 +YOL const_14 NA CC1 CC6 CC5 180.000 0.0 1 +YOL const_15 NA CC1 CC2 NB 0.000 0.0 1 +YOL sp2_sp2_5 CC6 CC1 NA CA 180.000 5.0 2 +YOL sp2_sp2_6 CC1 CC2 NB CB 180.000 5.0 2 +YOL const_16 NB CC2 CC3 CC4 180.000 0.0 1 +YOL const_17 CC2 CC3 CC4 CC5 0.000 0.0 1 +YOL sp2_sp2_7 CA1 CA NA CC1 180.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -YOL plan-1 CAA 0.020 -YOL plan-1 O2A 0.020 -YOL plan-1 O1A 0.020 -YOL plan-1 CC5 0.020 -YOL plan-2 CC5 0.020 -YOL plan-2 CAA 0.020 -YOL plan-2 CC6 0.020 -YOL plan-2 CC4 0.020 -YOL plan-2 CC1 0.020 -YOL plan-2 CC2 0.020 -YOL plan-2 CC3 0.020 -YOL plan-2 HC6 0.020 -YOL plan-2 NA 0.020 -YOL plan-2 NB 0.020 -YOL plan-2 HC3 0.020 -YOL plan-2 HC4 0.020 -YOL plan-3 NA 0.020 +YOL plan-7 FE 0.060 +YOL plan-7 NA 0.060 +YOL plan-7 CC1 0.060 +YOL plan-7 CA 0.060 +YOL plan-8 FE 0.060 +YOL plan-8 NB 0.060 +YOL plan-8 CC2 0.060 +YOL plan-8 CB 0.060 +YOL plan-1 CA 0.020 +YOL plan-1 CA1 0.020 +YOL plan-1 CA2 0.020 +YOL plan-1 CA3 0.020 +YOL plan-1 CA4 0.020 +YOL plan-1 CA5 0.020 +YOL plan-1 CA6 0.020 +YOL plan-1 HA3 0.020 +YOL plan-1 HA4 0.020 +YOL plan-1 HA5 0.020 +YOL plan-1 HA6 0.020 +YOL plan-1 OA 0.020 +YOL plan-2 CB 0.020 +YOL plan-2 CB1 0.020 +YOL plan-2 CB2 0.020 +YOL plan-2 CB3 0.020 +YOL plan-2 CB4 0.020 +YOL plan-2 CB5 0.020 +YOL plan-2 CB6 0.020 +YOL plan-2 HB3 0.020 +YOL plan-2 HB4 0.020 +YOL plan-2 HB5 0.020 +YOL plan-2 HB6 0.020 +YOL plan-2 OB 0.020 +YOL plan-3 CAA 0.020 YOL plan-3 CC1 0.020 -YOL plan-3 CA 0.020 -YOL plan-3 FE 0.020 -YOL plan-3 HA 0.020 -YOL plan-4 CA 0.020 -YOL plan-4 NA 0.020 -YOL plan-4 CA1 0.020 -YOL plan-4 HA 0.020 +YOL plan-3 CC2 0.020 +YOL plan-3 CC3 0.020 +YOL plan-3 CC4 0.020 +YOL plan-3 CC5 0.020 +YOL plan-3 CC6 0.020 +YOL plan-3 HC3 0.020 +YOL plan-3 HC4 0.020 +YOL plan-3 HC6 0.020 +YOL plan-3 NA 0.020 +YOL plan-3 NB 0.020 +YOL plan-4 CAA 0.020 +YOL plan-4 CC5 0.020 +YOL plan-4 O1A 0.020 +YOL plan-4 O2A 0.020 +YOL plan-5 CA 0.020 YOL plan-5 CA1 0.020 -YOL plan-5 CA 0.020 -YOL plan-5 CA6 0.020 -YOL plan-5 CA2 0.020 -YOL plan-5 CA5 0.020 -YOL plan-5 CA4 0.020 -YOL plan-5 CA3 0.020 -YOL plan-5 HA6 0.020 -YOL plan-5 HA5 0.020 -YOL plan-5 HA4 0.020 -YOL plan-5 HA3 0.020 -YOL plan-5 OA 0.020 -YOL plan-5 HA 0.020 -YOL plan-6 CB2 0.020 -YOL plan-6 OB 0.020 -YOL plan-6 CB3 0.020 +YOL plan-5 HA 0.020 +YOL plan-5 NA 0.020 +YOL plan-6 CB 0.020 YOL plan-6 CB1 0.020 -YOL plan-6 CB4 0.020 -YOL plan-6 CB5 0.020 -YOL plan-6 CB6 0.020 -YOL plan-6 HB3 0.020 -YOL plan-6 HB4 0.020 -YOL plan-6 HB5 0.020 -YOL plan-6 HB6 0.020 -YOL plan-6 CB 0.020 -YOL plan-6 HB 0.020 -YOL plan-7 CB 0.020 -YOL plan-7 CB1 0.020 -YOL plan-7 NB 0.020 -YOL plan-7 HB 0.020 -YOL plan-8 NB 0.020 -YOL plan-8 CC2 0.020 -YOL plan-8 FE 0.020 -YOL plan-8 CB 0.020 -YOL plan-8 HB 0.020 +YOL plan-6 HB 0.020 +YOL plan-6 NB 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +YOL ring-1 CA1 YES +YOL ring-1 CA6 YES +YOL ring-1 CA5 YES +YOL ring-1 CA4 YES +YOL ring-1 CA3 YES +YOL ring-1 CA2 YES +YOL ring-2 CB2 YES +YOL ring-2 CB3 YES +YOL ring-2 CB4 YES +YOL ring-2 CB5 YES +YOL ring-2 CB6 YES +YOL ring-2 CB1 YES +YOL ring-3 CC5 YES +YOL ring-3 CC6 YES +YOL ring-3 CC1 YES +YOL ring-3 CC2 YES +YOL ring-3 CC3 YES +YOL ring-3 CC4 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +YOL acedrg 311 'dictionary generator' +YOL 'acedrg_database' 12 'data source' +YOL rdkit 2019.09.1 'Chemoinformatics tool' +YOL servalcat 0.4.93 'optimization tool' +YOL metalCoord 0.1.63 'metal coordination analysis' diff --git a/y/YOM.cif b/y/YOM.cif index a907ebbd5..ef356dc95 100644 --- a/y/YOM.cif +++ b/y/YOM.cif @@ -7,57 +7,58 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -YOM YOM '2,2'-[1,2-PHENYLENEBIS(NITRILOMETHYL' NON-POLYMER 39 25 . +YOM YOM "2,2'-[1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[PHENOLATO]](2-)-N,N',O,O']-IRON" NON-POLYMER 38 24 . data_comp_YOM loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -YOM HB3 H H 0.000 0.001 -0.002 -0.001 -YOM CB3 C CR16 0.000 -0.278 1.045 -0.007 -YOM CB2 C CR6 0.000 -1.630 1.399 -0.005 -YOM OB O O2 0.000 -2.531 0.421 0.004 -YOM FE FE FE 0.000 -4.306 0.538 0.007 -YOM NA N N 1.000 -6.173 0.529 0.003 -YOM CA C C1 0.000 -6.874 1.620 0.067 -YOM HA H H 0.000 -7.246 2.630 0.105 -YOM OA O O2 0.000 -4.096 -1.228 0.010 -YOM CA2 C CR6 0.000 -5.024 -2.181 0.006 -YOM CA1 C CR6 0.000 -6.395 -1.914 0.004 -YOM CA6 C CR16 0.000 -7.314 -2.975 0.001 -YOM HA6 H H 0.000 -8.377 -2.769 0.001 -YOM CA5 C CR16 0.000 -6.869 -4.277 -0.001 -YOM HA5 H H 0.000 -7.581 -5.093 -0.004 -YOM CA3 C CR16 0.000 -4.597 -3.511 0.003 -YOM HA3 H H 0.000 -3.537 -3.733 0.003 -YOM CA4 C CR16 0.000 -5.510 -4.543 -0.001 -YOM HA4 H H 0.000 -5.162 -5.569 -0.004 -YOM CB4 C CR16 0.000 0.703 2.012 -0.017 -YOM HB4 H H 0.000 1.746 1.720 -0.019 -YOM CB5 C CR16 0.000 0.364 3.355 -0.026 -YOM HB5 H H 0.000 1.141 4.109 -0.034 -YOM CB6 C CR16 0.000 -0.960 3.729 -0.025 -YOM HB6 H H 0.000 -1.224 4.779 -0.033 -YOM CB1 C CR6 0.000 -1.969 2.754 -0.012 -YOM CB C C1 0.000 -3.363 3.186 -0.009 -YOM HB H H 0.000 -3.548 4.247 -0.012 -YOM NB N N 1.000 -4.397 2.403 -0.003 -YOM CC2 C CR6 0.000 -5.706 2.815 -0.003 -YOM CC1 C CR6 0.000 -6.656 1.813 0.000 -YOM CC3 C CR16 0.000 -6.124 4.166 -0.007 -YOM HC3 H H 0.000 -5.386 4.958 -0.011 -YOM CC4 C CR16 0.000 -7.463 4.480 -0.007 -YOM HC4 H H 0.000 -7.774 5.517 -0.009 -YOM CC5 C CR16 0.000 -8.416 3.473 -0.004 -YOM HC5 H H 0.000 -9.469 3.726 -0.004 -YOM CC6 C CR16 0.000 -8.027 2.155 0.000 -YOM HC6 H H 0.000 -8.777 1.373 0.002 +YOM FE FE FE FE 2.00 -3.241 11.705 35.800 +YOM CA4 CA4 C CR16 0 -5.997 15.364 33.466 +YOM CA5 CA5 C CR16 0 -6.668 15.689 34.612 +YOM CA6 CA6 C CR16 0 -6.308 15.103 35.808 +YOM CA1 CA1 C CR6 0 -5.269 14.153 35.893 +YOM CA CA C C1 0 -4.968 13.596 37.201 +YOM NA NA N N 1 -4.161 12.615 37.405 +YOM CC1 CC1 C CR6 0 -3.824 12.010 38.648 +YOM CC6 CC6 C CR16 0 -4.243 12.443 39.920 +YOM CA3 CA3 C CR16 0 -4.964 14.450 33.500 +YOM CA2 CA2 C CR6 0 -4.569 13.818 34.709 +YOM OA OA O OC -1 -3.607 13.008 34.631 +YOM NB NB N N 1 -2.654 10.442 37.260 +YOM CC2 CC2 C CR6 0 -3.046 10.836 38.567 +YOM CC3 CC3 C CR16 0 -2.679 10.184 39.756 +YOM CC4 CC4 C CR16 0 -3.094 10.642 40.985 +YOM CC5 CC5 C CR16 0 -3.876 11.775 41.066 +YOM OB OB O OC -1 -1.780 11.337 34.833 +YOM CB2 CB2 C CR6 0 -1.505 10.133 34.585 +YOM CB1 CB1 C CR6 0 -1.621 9.102 35.543 +YOM CB CB C C1 0 -2.118 9.336 36.886 +YOM CB6 CB6 C CR16 0 -1.276 7.788 35.170 +YOM CB5 CB5 C CR16 0 -0.807 7.492 33.906 +YOM CB4 CB4 C CR16 0 -0.675 8.492 32.978 +YOM CB3 CB3 C CR16 0 -1.009 9.793 33.300 +YOM HA4 HA4 H H 0 -6.238 15.766 32.646 +YOM HA5 HA5 H H 0 -7.374 16.314 34.587 +YOM HA6 HA6 H H 0 -6.782 15.329 36.590 +YOM HA HA H H 0 -5.396 13.987 37.942 +YOM HC6 HC6 H H 0 -4.773 13.216 39.993 +YOM HA3 HA3 H H 0 -4.508 14.234 32.705 +YOM HC3 HC3 H H 0 -2.147 9.409 39.711 +YOM HC4 HC4 H H 0 -2.842 10.182 41.768 +YOM HC5 HC5 H H 0 -4.161 12.094 41.907 +YOM HB HB H H 0 -2.054 8.630 37.506 +YOM HB6 HB6 H H 0 -1.365 7.096 35.803 +YOM HB5 HB5 H H 0 -0.578 6.605 33.683 +YOM HB4 HB4 H H 0 -0.354 8.293 32.113 +YOM HB3 HB3 H H 0 -0.914 10.471 32.655 loop_ _chem_comp_tree.comp_id @@ -67,103 +68,147 @@ _chem_comp_tree.atom_forward _chem_comp_tree.connect_type YOM HB3 n/a CB3 START YOM CB3 HB3 CB4 . -YOM CB2 CB3 OB . -YOM OB CB2 FE . -YOM FE OB OA . -YOM NA FE CA . -YOM CA NA HA . -YOM HA CA . . -YOM OA FE CA2 . -YOM CA2 OA CA3 . +YOM CB2 CB3 OB . +YOM OB CB2 FE . +YOM FE OB OA . +YOM NA FE CA . +YOM CA NA HA . +YOM HA CA . . +YOM OA FE CA2 . +YOM CA2 OA CA3 . YOM CA1 CA2 CA6 . YOM CA6 CA1 CA5 . -YOM HA6 CA6 . . +YOM HA6 CA6 . . YOM CA5 CA6 HA5 . -YOM HA5 CA5 . . +YOM HA5 CA5 . . YOM CA3 CA2 CA4 . -YOM HA3 CA3 . . +YOM HA3 CA3 . . YOM CA4 CA3 HA4 . -YOM HA4 CA4 . . +YOM HA4 CA4 . . YOM CB4 CB3 CB5 . -YOM HB4 CB4 . . +YOM HB4 CB4 . . YOM CB5 CB4 CB6 . -YOM HB5 CB5 . . +YOM HB5 CB5 . . YOM CB6 CB5 CB1 . -YOM HB6 CB6 . . -YOM CB1 CB6 CB . -YOM CB CB1 NB . -YOM HB CB . . -YOM NB CB CC2 . -YOM CC2 NB CC3 . -YOM CC1 CC2 . . +YOM HB6 CB6 . . +YOM CB1 CB6 CB . +YOM CB CB1 NB . +YOM HB CB . . +YOM NB CB CC2 . +YOM CC2 NB CC3 . +YOM CC1 CC2 . . YOM CC3 CC2 CC4 . -YOM HC3 CC3 . . +YOM HC3 CC3 . . YOM CC4 CC3 CC5 . -YOM HC4 CC4 . . +YOM HC4 CC4 . . YOM CC5 CC4 CC6 . -YOM HC5 CC5 . . +YOM HC5 CC5 . . YOM CC6 CC5 HC6 . -YOM HC6 CC6 . END -YOM CA4 CA5 . ADD -YOM CA1 CA . ADD -YOM NA CC1 . ADD -YOM CC1 CC6 . ADD -YOM FE NB . ADD -YOM CB2 CB1 . ADD +YOM HC6 CC6 . END +YOM CA4 CA5 . ADD +YOM CA1 CA . ADD +YOM NA CC1 . ADD +YOM CC1 CC6 . ADD +YOM FE NB . ADD +YOM CB2 CB1 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +YOM CA4 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<1>} +YOM CA5 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +YOM CA6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<1>} +YOM CA1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHN){1|C<3>,2|H<1>} +YOM CA C(C[6a]C[6a]2)(NC[6a])(H) +YOM NA N(C[6a]C[6a]2)(CC[6a]H) +YOM CC1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NC){1|C<3>,2|H<1>} +YOM CC6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<2>} +YOM CA3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +YOM CA2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|C<3>,2|H<1>} +YOM OA O(C[6a]C[6a]2) +YOM NB N(C[6a]C[6a]2)(CC[6a]H) +YOM CC2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NC){1|C<3>,2|H<1>} +YOM CC3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<2>} +YOM CC4 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +YOM CC5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +YOM OB O(C[6a]C[6a]2) +YOM CB2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|C<3>,2|H<1>} +YOM CB1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHN){1|C<3>,2|H<1>} +YOM CB C(C[6a]C[6a]2)(NC[6a])(H) +YOM CB6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<1>} +YOM CB5 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +YOM CB4 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<1>} +YOM CB3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +YOM HA4 H(C[6a]C[6a]2) +YOM HA5 H(C[6a]C[6a]2) +YOM HA6 H(C[6a]C[6a]2) +YOM HA H(CC[6a]N) +YOM HC6 H(C[6a]C[6a]2) +YOM HA3 H(C[6a]C[6a]2) +YOM HC3 H(C[6a]C[6a]2) +YOM HC4 H(C[6a]C[6a]2) +YOM HC5 H(C[6a]C[6a]2) +YOM HB H(CC[6a]N) +YOM HB6 H(C[6a]C[6a]2) +YOM HB5 H(C[6a]C[6a]2) +YOM HB4 H(C[6a]C[6a]2) +YOM HB3 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -YOM CA4 CA5 single 1.390 0.020 1.390 0.020 -YOM CA4 CA3 double 1.390 0.020 1.390 0.020 -YOM HA4 CA4 single 1.082 0.013 0.975 0.010 -YOM CA5 CA6 double 1.390 0.020 1.390 0.020 -YOM HA5 CA5 single 1.082 0.013 0.975 0.010 -YOM CA6 CA1 single 1.390 0.020 1.390 0.020 -YOM HA6 CA6 single 1.082 0.013 0.975 0.010 -YOM CA1 CA single 1.480 0.020 1.480 0.020 -YOM CA1 CA2 double 1.487 0.020 1.487 0.020 -YOM CA NA double 1.260 0.020 1.260 0.020 -YOM HA CA single 1.082 0.013 0.975 0.010 -YOM NA CC1 single 1.400 0.020 1.400 0.020 -YOM NA FE single 1.855 0.020 1.855 0.020 -YOM CC1 CC6 double 1.390 0.020 1.390 0.020 -YOM CC1 CC2 single 1.487 0.020 1.487 0.020 -YOM CC6 CC5 single 1.390 0.020 1.390 0.020 -YOM HC6 CC6 single 1.082 0.013 0.975 0.010 -YOM CA3 CA2 single 1.390 0.020 1.390 0.020 -YOM HA3 CA3 single 1.082 0.013 0.975 0.010 -YOM CA2 OA single 1.370 0.020 1.370 0.020 -YOM OA FE single 1.870 0.020 1.870 0.020 -YOM FE NB single 1.855 0.020 1.855 0.020 -YOM FE OB single 1.870 0.020 1.870 0.020 -YOM CC2 NB single 1.400 0.020 1.400 0.020 -YOM NB CB double 1.260 0.020 1.260 0.020 -YOM CC3 CC2 double 1.390 0.020 1.390 0.020 -YOM CC4 CC3 single 1.390 0.020 1.390 0.020 -YOM HC3 CC3 single 1.082 0.013 0.975 0.010 -YOM CC5 CC4 double 1.390 0.020 1.390 0.020 -YOM HC4 CC4 single 1.082 0.013 0.975 0.010 -YOM HC5 CC5 single 1.082 0.013 0.975 0.010 -YOM OB CB2 single 1.370 0.020 1.370 0.020 -YOM CB2 CB1 single 1.487 0.020 1.487 0.020 -YOM CB2 CB3 double 1.390 0.020 1.390 0.020 -YOM CB CB1 single 1.480 0.020 1.480 0.020 -YOM CB1 CB6 double 1.390 0.020 1.390 0.020 -YOM HB CB single 1.082 0.013 0.975 0.010 -YOM CB6 CB5 single 1.390 0.020 1.390 0.020 -YOM HB6 CB6 single 1.082 0.013 0.975 0.010 -YOM CB5 CB4 double 1.390 0.020 1.390 0.020 -YOM HB5 CB5 single 1.082 0.013 0.975 0.010 -YOM CB4 CB3 single 1.390 0.020 1.390 0.020 -YOM HB4 CB4 single 1.082 0.013 0.975 0.010 -YOM CB3 HB3 single 1.082 0.013 0.975 0.010 +YOM NA FE SINGLE n 2.15 0.08 2.15 0.08 +YOM OA FE SINGLE n 1.79 0.01 1.79 0.01 +YOM FE NB SINGLE n 2.15 0.08 2.15 0.08 +YOM FE OB SINGLE n 1.79 0.01 1.79 0.01 +YOM CA4 CA5 DOUBLE y 1.376 0.0151 1.376 0.0151 +YOM CA4 CA3 SINGLE y 1.382 0.0125 1.382 0.0125 +YOM CA5 CA6 SINGLE y 1.382 0.0111 1.382 0.0111 +YOM CA6 CA1 DOUBLE y 1.407 0.0112 1.407 0.0112 +YOM CA1 CA SINGLE n 1.446 0.0123 1.446 0.0123 +YOM CA1 CA2 SINGLE y 1.406 0.0129 1.406 0.0129 +YOM CA NA DOUBLE n 1.275 0.0131 1.275 0.0131 +YOM NA CC1 SINGLE n 1.413 0.0100 1.413 0.0100 +YOM CC1 CC6 DOUBLE y 1.397 0.0119 1.397 0.0119 +YOM CC1 CC2 SINGLE y 1.405 0.0100 1.405 0.0100 +YOM CC6 CC5 SINGLE y 1.378 0.0100 1.378 0.0100 +YOM CA3 CA2 DOUBLE y 1.413 0.0200 1.413 0.0200 +YOM CA2 OA SINGLE n 1.259 0.0200 1.259 0.0200 +YOM NB CC2 SINGLE n 1.413 0.0100 1.413 0.0100 +YOM NB CB DOUBLE n 1.275 0.0131 1.275 0.0131 +YOM CC2 CC3 DOUBLE y 1.397 0.0119 1.397 0.0119 +YOM CC3 CC4 SINGLE y 1.378 0.0100 1.378 0.0100 +YOM CC4 CC5 DOUBLE y 1.382 0.0100 1.382 0.0100 +YOM OB CB2 SINGLE n 1.259 0.0200 1.259 0.0200 +YOM CB2 CB1 DOUBLE y 1.406 0.0129 1.406 0.0129 +YOM CB2 CB3 SINGLE y 1.413 0.0200 1.413 0.0200 +YOM CB1 CB SINGLE n 1.446 0.0123 1.446 0.0123 +YOM CB1 CB6 SINGLE y 1.407 0.0112 1.407 0.0112 +YOM CB6 CB5 DOUBLE y 1.382 0.0111 1.382 0.0111 +YOM CB5 CB4 SINGLE y 1.376 0.0151 1.376 0.0151 +YOM CB4 CB3 DOUBLE y 1.382 0.0125 1.382 0.0125 +YOM CA4 HA4 SINGLE n 1.085 0.0150 0.944 0.0172 +YOM CA5 HA5 SINGLE n 1.085 0.0150 0.943 0.0175 +YOM CA6 HA6 SINGLE n 1.085 0.0150 0.942 0.0169 +YOM CA HA SINGLE n 1.085 0.0150 0.942 0.0200 +YOM CC6 HC6 SINGLE n 1.085 0.0150 0.942 0.0177 +YOM CA3 HA3 SINGLE n 1.085 0.0150 0.941 0.0175 +YOM CC3 HC3 SINGLE n 1.085 0.0150 0.942 0.0177 +YOM CC4 HC4 SINGLE n 1.085 0.0150 0.943 0.0195 +YOM CC5 HC5 SINGLE n 1.085 0.0150 0.943 0.0195 +YOM CB HB SINGLE n 1.085 0.0150 0.942 0.0200 +YOM CB6 HB6 SINGLE n 1.085 0.0150 0.942 0.0169 +YOM CB5 HB5 SINGLE n 1.085 0.0150 0.943 0.0175 +YOM CB4 HB4 SINGLE n 1.085 0.0150 0.944 0.0172 +YOM CB3 HB3 SINGLE n 1.085 0.0150 0.941 0.0175 loop_ _chem_comp_angle.comp_id @@ -172,80 +217,80 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -YOM HB3 CB3 CB2 120.000 3.000 -YOM HB3 CB3 CB4 120.000 3.000 -YOM CB2 CB3 CB4 120.000 3.000 -YOM CB3 CB2 OB 120.000 3.000 -YOM CB3 CB2 CB1 120.000 3.000 -YOM OB CB2 CB1 120.000 3.000 -YOM CB2 OB FE 120.000 3.000 -YOM OB FE NA 180.000 3.000 -YOM OB FE OA 90.000 3.000 -YOM OB FE NB 90.000 3.000 -YOM NA FE OA 90.000 3.000 -YOM NA FE NB 90.000 3.000 -YOM OA FE NB 180.000 3.000 -YOM FE NA CA 120.000 3.000 -YOM FE NA CC1 120.000 3.000 -YOM CA NA CC1 120.000 3.000 -YOM NA CA HA 120.000 3.000 -YOM NA CA CA1 120.000 3.000 -YOM HA CA CA1 120.000 3.000 -YOM FE OA CA2 120.000 3.000 -YOM OA CA2 CA1 120.000 3.000 -YOM OA CA2 CA3 120.000 3.000 -YOM CA1 CA2 CA3 120.000 3.000 -YOM CA2 CA1 CA6 120.000 3.000 -YOM CA2 CA1 CA 120.000 3.000 -YOM CA6 CA1 CA 120.000 3.000 -YOM CA1 CA6 HA6 120.000 3.000 -YOM CA1 CA6 CA5 120.000 3.000 -YOM HA6 CA6 CA5 120.000 3.000 -YOM CA6 CA5 HA5 120.000 3.000 -YOM CA6 CA5 CA4 120.000 3.000 -YOM HA5 CA5 CA4 120.000 3.000 -YOM CA2 CA3 HA3 120.000 3.000 -YOM CA2 CA3 CA4 120.000 3.000 -YOM HA3 CA3 CA4 120.000 3.000 -YOM CA3 CA4 HA4 120.000 3.000 -YOM CA3 CA4 CA5 120.000 3.000 -YOM HA4 CA4 CA5 120.000 3.000 -YOM CB3 CB4 HB4 120.000 3.000 -YOM CB3 CB4 CB5 120.000 3.000 -YOM HB4 CB4 CB5 120.000 3.000 -YOM CB4 CB5 HB5 120.000 3.000 -YOM CB4 CB5 CB6 120.000 3.000 -YOM HB5 CB5 CB6 120.000 3.000 -YOM CB5 CB6 HB6 120.000 3.000 -YOM CB5 CB6 CB1 120.000 3.000 -YOM HB6 CB6 CB1 120.000 3.000 -YOM CB6 CB1 CB 120.000 3.000 -YOM CB6 CB1 CB2 120.000 3.000 -YOM CB CB1 CB2 120.000 3.000 -YOM CB1 CB HB 120.000 3.000 -YOM CB1 CB NB 120.000 3.000 -YOM HB CB NB 120.000 3.000 -YOM CB NB CC2 120.000 3.000 -YOM CB NB FE 120.000 3.000 -YOM CC2 NB FE 120.000 3.000 -YOM NB CC2 CC1 120.000 3.000 -YOM NB CC2 CC3 120.000 3.000 -YOM CC1 CC2 CC3 120.000 3.000 -YOM CC2 CC1 NA 120.000 3.000 -YOM CC2 CC1 CC6 120.000 3.000 -YOM NA CC1 CC6 120.000 3.000 -YOM CC2 CC3 HC3 120.000 3.000 -YOM CC2 CC3 CC4 120.000 3.000 -YOM HC3 CC3 CC4 120.000 3.000 -YOM CC3 CC4 HC4 120.000 3.000 -YOM CC3 CC4 CC5 120.000 3.000 -YOM HC4 CC4 CC5 120.000 3.000 -YOM CC4 CC5 HC5 120.000 3.000 -YOM CC4 CC5 CC6 120.000 3.000 -YOM HC5 CC5 CC6 120.000 3.000 -YOM CC5 CC6 HC6 120.000 3.000 -YOM CC5 CC6 CC1 120.000 3.000 -YOM HC6 CC6 CC1 120.000 3.000 +YOM FE NA CA 119.6310 5.0 +YOM FE NA CC1 119.6310 5.0 +YOM FE OA CA2 109.47 5.0 +YOM FE NB CC2 119.6310 5.0 +YOM FE NB CB 119.6310 5.0 +YOM FE OB CB2 109.47 5.0 +YOM CA5 CA4 CA3 120.755 1.50 +YOM CA5 CA4 HA4 119.818 1.50 +YOM CA3 CA4 HA4 119.428 1.50 +YOM CA4 CA5 CA6 120.298 1.50 +YOM CA4 CA5 HA5 119.906 1.50 +YOM CA6 CA5 HA5 119.796 1.50 +YOM CA5 CA6 CA1 121.425 1.50 +YOM CA5 CA6 HA6 119.503 1.50 +YOM CA1 CA6 HA6 119.072 1.50 +YOM CA6 CA1 CA 120.197 1.50 +YOM CA6 CA1 CA2 119.568 2.74 +YOM CA CA1 CA2 120.236 3.00 +YOM CA1 CA NA 121.984 1.50 +YOM CA1 CA HA 118.753 1.73 +YOM NA CA HA 119.262 1.79 +YOM CA NA CC1 120.738 3.00 +YOM NA CC1 CC6 123.129 2.37 +YOM NA CC1 CC2 117.983 3.00 +YOM CC6 CC1 CC2 118.888 1.97 +YOM CC1 CC6 CC5 120.943 1.50 +YOM CC1 CC6 HC6 119.147 1.50 +YOM CC5 CC6 HC6 119.911 1.50 +YOM CA4 CA3 CA2 121.008 1.50 +YOM CA4 CA3 HA3 119.911 1.50 +YOM CA2 CA3 HA3 119.081 1.50 +YOM CA1 CA2 CA3 116.947 1.50 +YOM CA1 CA2 OA 121.741 2.77 +YOM CA3 CA2 OA 121.312 2.94 +YOM CC2 NB CB 120.738 3.00 +YOM CC1 CC2 NB 117.983 3.00 +YOM CC1 CC2 CC3 118.888 1.97 +YOM NB CC2 CC3 123.129 2.37 +YOM CC2 CC3 CC4 120.943 1.50 +YOM CC2 CC3 HC3 119.147 1.50 +YOM CC4 CC3 HC3 119.911 1.50 +YOM CC3 CC4 CC5 120.169 1.50 +YOM CC3 CC4 HC4 119.764 1.50 +YOM CC5 CC4 HC4 120.067 1.50 +YOM CC6 CC5 CC4 120.169 1.50 +YOM CC6 CC5 HC5 119.764 1.50 +YOM CC4 CC5 HC5 120.067 1.50 +YOM OB CB2 CB1 121.741 2.77 +YOM OB CB2 CB3 121.312 2.94 +YOM CB1 CB2 CB3 116.947 1.50 +YOM CB2 CB1 CB 120.236 3.00 +YOM CB2 CB1 CB6 119.568 2.74 +YOM CB CB1 CB6 120.197 1.50 +YOM NB CB CB1 121.984 1.50 +YOM NB CB HB 119.262 1.79 +YOM CB1 CB HB 118.753 1.73 +YOM CB1 CB6 CB5 121.425 1.50 +YOM CB1 CB6 HB6 119.072 1.50 +YOM CB5 CB6 HB6 119.503 1.50 +YOM CB6 CB5 CB4 120.298 1.50 +YOM CB6 CB5 HB5 119.796 1.50 +YOM CB4 CB5 HB5 119.906 1.50 +YOM CB5 CB4 CB3 120.755 1.50 +YOM CB5 CB4 HB4 119.818 1.50 +YOM CB3 CB4 HB4 119.428 1.50 +YOM CB2 CB3 CB4 121.008 1.50 +YOM CB2 CB3 HB3 119.081 1.50 +YOM CB4 CB3 HB3 119.911 1.50 +YOM NA FE OA 90.69 6.18 +YOM NA FE NB 86.86 7.2 +YOM NA FE OB 170.45 8.57 +YOM OA FE NB 170.45 8.57 +YOM OA FE OB 91.54 6.65 +YOM NB FE OB 90.69 6.18 loop_ _chem_comp_tor.comp_id @@ -257,105 +302,120 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -YOM CONST_1 HB3 CB3 CB2 OB 0.000 0.000 0 -YOM CONST_2 CB3 CB2 CB1 CB6 0.000 0.000 0 -YOM var_1 CB3 CB2 OB FE 180.000 20.000 1 -YOM var_2 CB2 OB FE NB 0.000 20.000 1 -YOM var_3 CB NB FE OB 0.000 20.000 1 -YOM var_4 CA NA FE OA 0.000 20.000 1 -YOM var_5 FE NA CC1 CC2 0.000 20.000 1 -YOM var_6 FE NA CA CA1 0.000 20.000 1 -YOM var_7 CA2 OA FE NA 0.000 20.000 1 -YOM var_8 FE OA CA2 CA3 180.000 20.000 1 -YOM CONST_3 OA CA2 CA1 CA6 180.000 0.000 0 -YOM var_9 CA2 CA1 CA NA 0.000 20.000 1 -YOM CONST_4 CA2 CA1 CA6 CA5 0.000 0.000 0 -YOM CONST_5 CA1 CA6 CA5 CA4 0.000 0.000 0 -YOM CONST_6 OA CA2 CA3 CA4 180.000 0.000 0 -YOM CONST_7 CA2 CA3 CA4 CA5 0.000 0.000 0 -YOM CONST_8 CA3 CA4 CA5 CA6 0.000 0.000 0 -YOM CONST_9 HB3 CB3 CB4 CB5 180.000 0.000 0 -YOM CONST_10 CB3 CB4 CB5 CB6 0.000 0.000 0 -YOM CONST_11 CB4 CB5 CB6 CB1 0.000 0.000 0 -YOM CONST_12 CB5 CB6 CB1 CB 180.000 0.000 0 -YOM var_10 CB6 CB1 CB NB 180.000 20.000 1 -YOM var_11 CB1 CB NB CC2 180.000 20.000 1 -YOM var_12 CB NB CC2 CC3 0.000 20.000 1 -YOM CONST_13 NB CC2 CC1 NA 0.000 0.000 0 -YOM CONST_14 CC2 CC1 CC6 CC5 0.000 0.000 0 -YOM CONST_15 NB CC2 CC3 CC4 180.000 0.000 0 -YOM CONST_16 CC2 CC3 CC4 CC5 0.000 0.000 0 -YOM CONST_17 CC3 CC4 CC5 CC6 0.000 0.000 0 -YOM CONST_18 CC4 CC5 CC6 CC1 0.000 0.000 0 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -YOM chir_01 FE OB NA OA cross2 +YOM const_0 CA3 CA4 CA5 CA6 0.000 0.0 1 +YOM const_1 CA2 CA3 CA4 CA5 0.000 0.0 1 +YOM sp2_sp2_1 CC1 CC2 NB CB 180.000 5.0 2 +YOM sp2_sp2_2 CB1 CB NB CC2 180.000 5.0 2 +YOM const_2 NB CC2 CC3 CC4 180.000 0.0 1 +YOM const_3 CC2 CC3 CC4 CC5 0.000 0.0 1 +YOM const_4 CC3 CC4 CC5 CC6 0.000 0.0 1 +YOM const_5 CB CB1 CB2 OB 0.000 0.0 1 +YOM const_6 OB CB2 CB3 CB4 180.000 0.0 1 +YOM sp2_sp2_3 NB CB CB1 CB2 180.000 5.0 2 +YOM const_7 CB CB1 CB6 CB5 180.000 0.0 1 +YOM const_8 CA4 CA5 CA6 CA1 0.000 0.0 1 +YOM const_9 CB4 CB5 CB6 CB1 0.000 0.0 1 +YOM const_10 CB3 CB4 CB5 CB6 0.000 0.0 1 +YOM const_11 CB2 CB3 CB4 CB5 0.000 0.0 1 +YOM const_12 CA CA1 CA6 CA5 180.000 0.0 1 +YOM sp2_sp2_4 NA CA CA1 CA6 180.000 5.0 2 +YOM const_13 CA CA1 CA2 OA 0.000 0.0 1 +YOM sp2_sp2_5 CA1 CA NA CC1 180.000 5.0 2 +YOM sp2_sp2_6 CC6 CC1 NA CA 180.000 5.0 2 +YOM const_14 NA CC1 CC2 NB 0.000 0.0 1 +YOM const_15 NA CC1 CC6 CC5 180.000 0.0 1 +YOM const_16 CC4 CC5 CC6 CC1 0.000 0.0 1 +YOM const_17 OA CA2 CA3 CA4 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +YOM plan-6 FE 0.060 +YOM plan-6 NA 0.060 +YOM plan-6 CA 0.060 +YOM plan-6 CC1 0.060 +YOM plan-7 FE 0.060 +YOM plan-7 NB 0.060 +YOM plan-7 CC2 0.060 +YOM plan-7 CB 0.060 +YOM plan-1 CA 0.020 +YOM plan-1 CA1 0.020 +YOM plan-1 CA2 0.020 +YOM plan-1 CA3 0.020 YOM plan-1 CA4 0.020 YOM plan-1 CA5 0.020 -YOM plan-1 CA3 0.020 -YOM plan-1 HA4 0.020 YOM plan-1 CA6 0.020 -YOM plan-1 CA1 0.020 -YOM plan-1 CA2 0.020 +YOM plan-1 HA3 0.020 +YOM plan-1 HA4 0.020 YOM plan-1 HA5 0.020 YOM plan-1 HA6 0.020 -YOM plan-1 CA 0.020 -YOM plan-1 HA3 0.020 -YOM plan-1 OA 0.020 -YOM plan-1 HA 0.020 -YOM plan-2 CA 0.020 -YOM plan-2 CA1 0.020 -YOM plan-2 NA 0.020 -YOM plan-2 HA 0.020 -YOM plan-3 NA 0.020 -YOM plan-3 CA 0.020 -YOM plan-3 CC1 0.020 -YOM plan-3 FE 0.020 -YOM plan-3 HA 0.020 -YOM plan-4 CC1 0.020 -YOM plan-4 NA 0.020 -YOM plan-4 CC6 0.020 -YOM plan-4 CC2 0.020 -YOM plan-4 CC3 0.020 -YOM plan-4 CC4 0.020 -YOM plan-4 CC5 0.020 -YOM plan-4 HC6 0.020 -YOM plan-4 NB 0.020 -YOM plan-4 HC3 0.020 -YOM plan-4 HC4 0.020 -YOM plan-4 HC5 0.020 -YOM plan-5 NB 0.020 -YOM plan-5 FE 0.020 -YOM plan-5 CC2 0.020 -YOM plan-5 CB 0.020 -YOM plan-5 HB 0.020 -YOM plan-6 CB2 0.020 -YOM plan-6 OB 0.020 -YOM plan-6 CB1 0.020 -YOM plan-6 CB3 0.020 -YOM plan-6 CB6 0.020 -YOM plan-6 CB5 0.020 -YOM plan-6 CB4 0.020 -YOM plan-6 CB 0.020 -YOM plan-6 HB6 0.020 -YOM plan-6 HB5 0.020 -YOM plan-6 HB4 0.020 -YOM plan-6 HB3 0.020 -YOM plan-6 HB 0.020 -YOM plan-7 CB 0.020 -YOM plan-7 NB 0.020 -YOM plan-7 CB1 0.020 -YOM plan-7 HB 0.020 +YOM plan-1 OA 0.020 +YOM plan-2 CC1 0.020 +YOM plan-2 CC2 0.020 +YOM plan-2 CC3 0.020 +YOM plan-2 CC4 0.020 +YOM plan-2 CC5 0.020 +YOM plan-2 CC6 0.020 +YOM plan-2 HC3 0.020 +YOM plan-2 HC4 0.020 +YOM plan-2 HC5 0.020 +YOM plan-2 HC6 0.020 +YOM plan-2 NA 0.020 +YOM plan-2 NB 0.020 +YOM plan-3 CB 0.020 +YOM plan-3 CB1 0.020 +YOM plan-3 CB2 0.020 +YOM plan-3 CB3 0.020 +YOM plan-3 CB4 0.020 +YOM plan-3 CB5 0.020 +YOM plan-3 CB6 0.020 +YOM plan-3 HB3 0.020 +YOM plan-3 HB4 0.020 +YOM plan-3 HB5 0.020 +YOM plan-3 HB6 0.020 +YOM plan-3 OB 0.020 +YOM plan-4 CA 0.020 +YOM plan-4 CA1 0.020 +YOM plan-4 HA 0.020 +YOM plan-4 NA 0.020 +YOM plan-5 CB 0.020 +YOM plan-5 CB1 0.020 +YOM plan-5 HB 0.020 +YOM plan-5 NB 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +YOM ring-1 CA4 YES +YOM ring-1 CA5 YES +YOM ring-1 CA6 YES +YOM ring-1 CA1 YES +YOM ring-1 CA3 YES +YOM ring-1 CA2 YES +YOM ring-2 CC1 YES +YOM ring-2 CC6 YES +YOM ring-2 CC2 YES +YOM ring-2 CC3 YES +YOM ring-2 CC4 YES +YOM ring-2 CC5 YES +YOM ring-3 CB2 YES +YOM ring-3 CB1 YES +YOM ring-3 CB6 YES +YOM ring-3 CB5 YES +YOM ring-3 CB4 YES +YOM ring-3 CB3 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +YOM acedrg 311 'dictionary generator' +YOM 'acedrg_database' 12 'data source' +YOM rdkit 2019.09.1 'Chemoinformatics tool' +YOM servalcat 0.4.93 'optimization tool' +YOM metalCoord 0.1.63 'metal coordination analysis' diff --git a/y/YPT.cif b/y/YPT.cif index 2a248d348..7ee7c27bc 100644 --- a/y/YPT.cif +++ b/y/YPT.cif @@ -7,45 +7,60 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -YPT YPT 'cis-diamino(diiodo)platinum ' NON-POLYMER 9 5 . +YPT YPT cis-diamino(diiodo)platinum NON-POLYMER 8 4 . data_comp_YPT loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -YPT PT2 PT PT 2 -11.976 -12.522 -7.520 -YPT I1 I I -1.000 -12.862 -10.547 -6.286 -YPT I2 I I -1.000 -12.175 -13.800 -5.617 -YPT N3 N NT2 0.000 -11.027 -14.431 -8.754 -YPT H1 H H 0.000 -10.823 -14.153 -9.693 -YPT H2 H H 0.000 -10.186 -14.733 -8.306 -YPT N1 N NT2 0.000 0.840 0.394 0.783 -YPT H3 H H 0.000 0.798 0.912 0.198 -YPT H4 H H 0.000 0.335 0.768 0.278 +YPT PT2 PT2 PT PT 4.00 -0.031 0.271 0.071 +YPT I1 I1 I I -1 -1.260 -1.712 1.194 +YPT I2 I2 I I -1 1.469 -1.337 -1.297 +YPT N3 N3 N N -1 0.950 1.900 -0.695 +YPT N1 N1 N N -1 -1.237 1.618 1.039 +YPT H1 H1 H H 0 0.411 2.336 -1.256 +YPT H2 H2 H H 0 1.668 1.629 -1.149 +YPT H3 H3 H H 0 -1.944 1.193 1.378 +YPT H4 H4 H H 0 -0.785 1.992 1.711 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +YPT I1 I +YPT I2 I +YPT N3 N(H)2 +YPT N1 N(H)2 +YPT H1 H(NH) +YPT H2 H(NH) +YPT H3 H(NH) +YPT H4 H(NH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -YPT PT2 I2 SING 2.619 0.020 2.619 0.020 -YPT PT2 N3 SING 2.027 0.020 2.027 0.020 -YPT PT2 I1 SING 2.619 0.020 2.619 0.020 -YPT N3 H1 SING 1.036 0.016 0.892 0.020 -YPT N3 H2 SING 1.036 0.016 0.892 0.020 -YPT PT2 N1 SING 2.027 0.020 2.027 0.020 -YPT N1 H3 SING 1.036 0.016 0.892 0.020 -YPT N1 H4 SING 1.036 0.016 0.892 0.020 +YPT PT2 I2 SINGLE n 2.59 0.05 2.59 0.05 +YPT PT2 N3 SINGLE n 2.05 0.02 2.05 0.02 +YPT PT2 I1 SINGLE n 2.59 0.05 2.59 0.05 +YPT PT2 N1 SINGLE n 2.05 0.02 2.05 0.02 +YPT N3 H1 SINGLE n 1.013 0.0120 0.892 0.0200 +YPT N3 H2 SINGLE n 1.013 0.0120 0.892 0.0200 +YPT N1 H3 SINGLE n 1.013 0.0120 0.892 0.0200 +YPT N1 H4 SINGLE n 1.013 0.0120 0.892 0.0200 loop_ _chem_comp_angle.comp_id @@ -54,34 +69,26 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -YPT I2 PT2 N3 90.000 3.00 -YPT I2 PT2 N3 180.000 3.00 -YPT I2 PT2 I1 90.000 3.00 -YPT I2 PT2 N1 90.000 3.00 -YPT I2 PT2 N1 180.000 3.00 -YPT N3 PT2 I1 90.000 3.00 -YPT N3 PT2 I1 180.000 3.00 -YPT N3 PT2 N1 90.000 3.00 -YPT I1 PT2 N1 90.000 3.00 -YPT I1 PT2 N1 180.000 3.00 -YPT PT2 N3 H1 121.805 3.00 -YPT PT2 N3 H2 121.805 3.00 -YPT H1 N3 H2 116.390 3.00 -YPT PT2 N1 H3 121.805 3.00 -YPT PT2 N1 H4 121.805 3.00 -YPT H3 N1 H4 116.390 3.00 +YPT PT2 N3 H1 109.47 5.0 +YPT PT2 N3 H2 109.47 5.0 +YPT PT2 N1 H3 109.47 5.0 +YPT PT2 N1 H4 109.47 5.0 +YPT H1 N3 H2 108.363 3.00 +YPT H3 N1 H4 108.363 3.00 +YPT I2 PT2 N3 91.07 2.46 +YPT I2 PT2 I1 91.59 1.48 +YPT I2 PT2 N1 176.17 1.61 +YPT N3 PT2 I1 176.17 1.61 +YPT N3 PT2 N1 86.27 3.56 +YPT I1 PT2 N1 91.07 2.46 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -YPT other_tor_1 I2 PT2 N3 H1 90.000 10.00 1 -YPT other_tor_2 I2 PT2 N3 H2 -90.000 10.00 1 -YPT other_tor_3 I2 PT2 N1 H3 90.000 10.00 1 -YPT other_tor_4 I2 PT2 N1 H4 -90.000 10.00 1 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +YPT acedrg 311 'dictionary generator' +YPT 'acedrg_database' 12 'data source' +YPT rdkit 2019.09.1 'Chemoinformatics tool' +YPT servalcat 0.4.93 'optimization tool' +YPT metalCoord 0.1.63 'metal coordination analysis' diff --git a/y/YWR.cif b/y/YWR.cif new file mode 100644 index 000000000..2dfbb8a51 --- /dev/null +++ b/y/YWR.cif @@ -0,0 +1,394 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +YWR YWR K2[Ru2(DAniF)(CO3)3] NON-POLYMER 47 31 . + +data_comp_YWR +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +YWR RU2 RU2 RU RU 4.00 -36.861 -2.102 -22.424 +YWR RU1 RU1 RU RU 4.00 -34.890 -3.034 -21.711 +YWR O6 O6 O OC -1 -36.104 -0.187 -21.878 +YWR O1 O1 O OC -1 -35.672 -5.031 -22.226 +YWR O2 O2 O OC -1 -37.590 -4.136 -22.915 +YWR O5 O5 O OC -1 -34.211 -1.083 -21.191 +YWR O3 O3 O OC -1 -35.727 -3.163 -19.721 +YWR O4 O4 O OC -1 -37.630 -2.257 -20.416 +YWR N2 N2 N N -1 -36.303 -1.929 -24.085 +YWR N1 N1 N N -1 -34.143 -2.940 -23.303 +YWR C1 C1 C C 0 -36.943 -5.099 -22.370 +YWR C7 C7 C CH2 0 -35.138 -2.794 -24.396 +YWR C3 C3 C C 0 -37.003 -3.094 -19.681 +YWR C23 C23 C CH3 0 -27.683 -4.049 -22.805 +YWR C5 C5 C C 0 -35.232 -0.354 -20.962 +YWR O9 O9 O O 0 -37.571 -6.136 -21.969 +YWR C20 C20 C CR16 0 -37.058 -1.487 -26.426 +YWR C9 C9 C CR16 0 -32.105 -3.465 -24.668 +YWR C10 C10 C CR16 0 -30.751 -3.721 -24.709 +YWR C15 C15 C CR6 0 -37.122 -1.272 -25.034 +YWR C8 C8 C CR6 0 -32.761 -3.215 -23.444 +YWR O11 O11 O O 0 -35.382 0.201 -19.821 +YWR C13 C13 C CR16 0 -31.987 -3.231 -22.281 +YWR C16 C16 C CR16 0 -38.030 -0.317 -24.570 +YWR C17 C17 C CR16 0 -38.849 0.374 -25.444 +YWR C11 C11 C CR6 0 -29.998 -3.732 -23.548 +YWR O8 O8 O O 0 -28.679 -4.007 -23.830 +YWR C22 C22 C CH3 0 -39.763 0.859 -28.947 +YWR C12 C12 C CR16 0 -30.629 -3.486 -22.329 +YWR O10 O10 O O 0 -37.656 -3.868 -18.903 +YWR C18 C18 C CR6 0 -38.786 0.142 -26.811 +YWR C19 C19 C CR16 0 -37.880 -0.799 -27.294 +YWR O7 O7 O O 0 -39.675 0.922 -27.517 +YWR H1 H1 H H 0 -34.685 -2.430 -25.184 +YWR H2 H2 H H 0 -35.465 -3.685 -24.644 +YWR H3 H3 H H 0 -27.645 -3.189 -22.355 +YWR H4 H4 H H 0 -26.819 -4.245 -23.202 +YWR H5 H5 H H 0 -27.909 -4.741 -22.163 +YWR H6 H6 H H 0 -36.458 -2.121 -26.775 +YWR H7 H7 H H 0 -32.593 -3.463 -25.471 +YWR H8 H8 H H 0 -30.333 -3.886 -25.538 +YWR H9 H9 H H 0 -32.398 -3.065 -21.450 +YWR H10 H10 H H 0 -38.090 -0.145 -23.647 +YWR H11 H11 H H 0 -39.458 1.008 -25.107 +YWR H12 H12 H H 0 -38.903 1.088 -29.336 +YWR H13 H13 H H 0 -40.435 1.487 -29.256 +YWR H14 H14 H H 0 -40.013 -0.040 -29.217 +YWR H15 H15 H H 0 -30.135 -3.491 -21.527 +YWR H16 H16 H H 0 -37.819 -0.973 -28.217 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +YWR O6 O(COO) +YWR O1 O(COO) +YWR O2 O(COO) +YWR O5 O(COO) +YWR O3 O(COO) +YWR O4 O(COO) +YWR N2 N(C[6a]C[6a]2)(CHHN) +YWR N1 N(C[6a]C[6a]2)(CHHN) +YWR C1 C(O)3 +YWR C7 C(NC[6a])2(H)2 +YWR C3 C(O)3 +YWR C23 C(OC[6a])(H)3 +YWR C5 C(O)3 +YWR O9 O(COO) +YWR C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +YWR C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +YWR C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} +YWR C15 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +YWR C8 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +YWR O11 O(COO) +YWR C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +YWR C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +YWR C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} +YWR C11 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +YWR O8 O(C[6a]C[6a]2)(CH3) +YWR C22 C(OC[6a])(H)3 +YWR C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} +YWR O10 O(COO) +YWR C18 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +YWR C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} +YWR O7 O(C[6a]C[6a]2)(CH3) +YWR H1 H(CHNN) +YWR H2 H(CHNN) +YWR H3 H(CHHO) +YWR H4 H(CHHO) +YWR H5 H(CHHO) +YWR H6 H(C[6a]C[6a]2) +YWR H7 H(C[6a]C[6a]2) +YWR H8 H(C[6a]C[6a]2) +YWR H9 H(C[6a]C[6a]2) +YWR H10 H(C[6a]C[6a]2) +YWR H11 H(C[6a]C[6a]2) +YWR H12 H(CHHO) +YWR H13 H(CHHO) +YWR H14 H(CHHO) +YWR H15 H(C[6a]C[6a]2) +YWR H16 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +YWR N2 RU2 SINGLE n 1.74 0.04 1.74 0.04 +YWR O2 RU2 SINGLE n 2.1 0.1 2.1 0.1 +YWR N1 RU1 SINGLE n 1.74 0.04 1.74 0.04 +YWR O1 RU1 SINGLE n 2.1 0.1 2.1 0.1 +YWR RU2 O6 SINGLE n 2.1 0.1 2.1 0.1 +YWR RU2 O4 SINGLE n 2.1 0.1 2.1 0.1 +YWR RU1 O5 SINGLE n 2.1 0.1 2.1 0.1 +YWR RU1 O3 SINGLE n 2.1 0.1 2.1 0.1 +YWR C22 O7 SINGLE n 1.424 0.0142 1.424 0.0142 +YWR C18 O7 SINGLE n 1.369 0.0100 1.369 0.0100 +YWR C18 C19 SINGLE y 1.385 0.0121 1.385 0.0121 +YWR C20 C19 DOUBLE y 1.381 0.0100 1.381 0.0100 +YWR C17 C18 DOUBLE y 1.385 0.0121 1.385 0.0121 +YWR C20 C15 SINGLE y 1.396 0.0192 1.396 0.0192 +YWR C16 C17 SINGLE y 1.381 0.0100 1.381 0.0100 +YWR C15 C16 DOUBLE y 1.396 0.0192 1.396 0.0192 +YWR N2 C15 SINGLE n 1.383 0.0200 1.383 0.0200 +YWR C9 C10 DOUBLE y 1.381 0.0100 1.381 0.0100 +YWR C10 C11 SINGLE y 1.385 0.0121 1.385 0.0121 +YWR C9 C8 SINGLE y 1.396 0.0192 1.396 0.0192 +YWR C11 O8 SINGLE n 1.369 0.0100 1.369 0.0100 +YWR C23 O8 SINGLE n 1.424 0.0142 1.424 0.0142 +YWR N2 C7 SINGLE n 1.473 0.0185 1.473 0.0185 +YWR N1 C7 SINGLE n 1.473 0.0185 1.473 0.0185 +YWR C11 C12 DOUBLE y 1.385 0.0121 1.385 0.0121 +YWR C1 O9 DOUBLE n 1.277 0.0200 1.277 0.0200 +YWR N1 C8 SINGLE n 1.383 0.0200 1.383 0.0200 +YWR C8 C13 DOUBLE y 1.396 0.0192 1.396 0.0192 +YWR O2 C1 SINGLE n 1.277 0.0200 1.277 0.0200 +YWR O1 C1 SINGLE n 1.277 0.0200 1.277 0.0200 +YWR C13 C12 SINGLE y 1.381 0.0100 1.381 0.0100 +YWR O6 C5 SINGLE n 1.277 0.0200 1.277 0.0200 +YWR O4 C3 SINGLE n 1.277 0.0200 1.277 0.0200 +YWR O5 C5 SINGLE n 1.277 0.0200 1.277 0.0200 +YWR C5 O11 DOUBLE n 1.277 0.0200 1.277 0.0200 +YWR O3 C3 SINGLE n 1.277 0.0200 1.277 0.0200 +YWR C3 O10 DOUBLE n 1.277 0.0200 1.277 0.0200 +YWR C7 H1 SINGLE n 1.092 0.0100 0.981 0.0173 +YWR C7 H2 SINGLE n 1.092 0.0100 0.981 0.0173 +YWR C23 H3 SINGLE n 1.092 0.0100 0.971 0.0159 +YWR C23 H4 SINGLE n 1.092 0.0100 0.971 0.0159 +YWR C23 H5 SINGLE n 1.092 0.0100 0.971 0.0159 +YWR C20 H6 SINGLE n 1.085 0.0150 0.942 0.0165 +YWR C9 H7 SINGLE n 1.085 0.0150 0.942 0.0165 +YWR C10 H8 SINGLE n 1.085 0.0150 0.942 0.0141 +YWR C13 H9 SINGLE n 1.085 0.0150 0.942 0.0165 +YWR C16 H10 SINGLE n 1.085 0.0150 0.942 0.0165 +YWR C17 H11 SINGLE n 1.085 0.0150 0.942 0.0141 +YWR C22 H12 SINGLE n 1.092 0.0100 0.971 0.0159 +YWR C22 H13 SINGLE n 1.092 0.0100 0.971 0.0159 +YWR C22 H14 SINGLE n 1.092 0.0100 0.971 0.0159 +YWR C12 H15 SINGLE n 1.085 0.0150 0.942 0.0141 +YWR C19 H16 SINGLE n 1.085 0.0150 0.942 0.0141 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +YWR RU2 N2 C15 119.0595 5.0 +YWR RU2 N2 C7 119.0595 5.0 +YWR RU2 O2 C1 109.47 5.0 +YWR RU2 O6 C5 109.47 5.0 +YWR RU2 O4 C3 109.47 5.0 +YWR RU1 N1 C7 119.0595 5.0 +YWR RU1 N1 C8 119.0595 5.0 +YWR RU1 O1 C1 109.47 5.0 +YWR RU1 O5 C5 109.47 5.0 +YWR RU1 O3 C3 109.47 5.0 +YWR C15 N2 C7 121.881 3.00 +YWR C7 N1 C8 121.881 3.00 +YWR O9 C1 O2 120.000 2.46 +YWR O9 C1 O1 120.000 2.46 +YWR O2 C1 O1 120.000 2.46 +YWR N2 C7 N1 111.808 3.00 +YWR N2 C7 H1 109.454 1.50 +YWR N2 C7 H2 109.454 1.50 +YWR N1 C7 H1 109.454 1.50 +YWR N1 C7 H2 109.454 1.50 +YWR H1 C7 H2 108.281 2.24 +YWR O4 C3 O3 120.000 2.46 +YWR O4 C3 O10 120.000 2.46 +YWR O3 C3 O10 120.000 2.46 +YWR O8 C23 H3 109.437 1.50 +YWR O8 C23 H4 109.437 1.50 +YWR O8 C23 H5 109.437 1.50 +YWR H3 C23 H4 109.501 1.55 +YWR H3 C23 H5 109.501 1.55 +YWR H4 C23 H5 109.501 1.55 +YWR O6 C5 O5 120.000 2.46 +YWR O6 C5 O11 120.000 2.46 +YWR O5 C5 O11 120.000 2.46 +YWR C19 C20 C15 120.605 1.50 +YWR C19 C20 H6 119.775 1.50 +YWR C15 C20 H6 119.619 1.50 +YWR C10 C9 C8 120.605 1.50 +YWR C10 C9 H7 119.775 1.50 +YWR C8 C9 H7 119.619 1.50 +YWR C9 C10 C11 119.963 1.50 +YWR C9 C10 H8 119.975 1.50 +YWR C11 C10 H8 120.061 1.50 +YWR C20 C15 C16 119.000 1.62 +YWR C20 C15 N2 120.500 3.00 +YWR C16 C15 N2 120.500 3.00 +YWR C9 C8 N1 120.500 3.00 +YWR C9 C8 C13 119.000 1.62 +YWR N1 C8 C13 120.500 3.00 +YWR C8 C13 C12 120.605 1.50 +YWR C8 C13 H9 119.619 1.50 +YWR C12 C13 H9 119.775 1.50 +YWR C17 C16 C15 120.605 1.50 +YWR C17 C16 H10 119.775 1.50 +YWR C15 C16 H10 119.619 1.50 +YWR C18 C17 C16 119.963 1.50 +YWR C18 C17 H11 120.061 1.50 +YWR C16 C17 H11 119.975 1.50 +YWR C10 C11 O8 120.069 3.00 +YWR C10 C11 C12 119.862 1.50 +YWR O8 C11 C12 120.069 3.00 +YWR C11 O8 C23 117.513 1.50 +YWR O7 C22 H12 109.437 1.50 +YWR O7 C22 H13 109.437 1.50 +YWR O7 C22 H14 109.437 1.50 +YWR H12 C22 H13 109.501 1.55 +YWR H12 C22 H14 109.501 1.55 +YWR H13 C22 H14 109.501 1.55 +YWR C11 C12 C13 119.963 1.50 +YWR C11 C12 H15 120.061 1.50 +YWR C13 C12 H15 119.975 1.50 +YWR O7 C18 C19 120.069 3.00 +YWR O7 C18 C17 120.069 3.00 +YWR C19 C18 C17 119.862 1.50 +YWR C18 C19 C20 119.963 1.50 +YWR C18 C19 H16 120.061 1.50 +YWR C20 C19 H16 119.975 1.50 +YWR C22 O7 C18 117.513 1.50 +YWR N1 RU1 O1 90.0 5.0 +YWR N1 RU1 O5 90.0 5.0 +YWR N1 RU1 O3 180.0 5.0 +YWR O1 RU1 O5 180.0 5.0 +YWR O1 RU1 O3 90.0 5.0 +YWR O5 RU1 O3 90.0 5.0 +YWR N2 RU2 O2 90.0 5.0 +YWR N2 RU2 O6 90.0 5.0 +YWR N2 RU2 O4 180.0 5.0 +YWR O2 RU2 O6 180.0 5.0 +YWR O2 RU2 O4 90.0 5.0 +YWR O6 RU2 O4 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +YWR sp2_sp3_1 H3 C23 O8 C11 -60.000 20.0 3 +YWR const_0 N2 C15 C20 C19 180.000 0.0 1 +YWR const_1 C18 C19 C20 C15 0.000 0.0 1 +YWR const_2 C11 C10 C9 C8 0.000 0.0 1 +YWR const_3 N1 C8 C9 C10 180.000 0.0 1 +YWR const_4 C9 C10 C11 O8 180.000 0.0 1 +YWR const_5 N2 C15 C16 C17 180.000 0.0 1 +YWR const_6 C12 C13 C8 N1 180.000 0.0 1 +YWR const_7 C11 C12 C13 C8 0.000 0.0 1 +YWR const_8 C15 C16 C17 C18 0.000 0.0 1 +YWR const_9 C16 C17 C18 O7 180.000 0.0 1 +YWR sp2_sp2_1 C10 C11 O8 C23 180.000 5.0 2 +YWR const_10 O8 C11 C12 C13 180.000 0.0 1 +YWR sp2_sp3_2 H12 C22 O7 C18 -60.000 20.0 3 +YWR const_11 O7 C18 C19 C20 180.000 0.0 1 +YWR sp2_sp2_2 C19 C18 O7 C22 180.000 5.0 2 +YWR sp2_sp2_3 C20 C15 N2 C7 180.000 5.0 2 +YWR sp2_sp3_3 C15 N2 C7 N1 120.000 20.0 6 +YWR sp2_sp2_4 C9 C8 N1 C7 180.000 5.0 2 +YWR sp2_sp3_4 C8 N1 C7 N2 120.000 20.0 6 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +YWR plan-6 RU2 0.060 +YWR plan-6 N2 0.060 +YWR plan-6 C15 0.060 +YWR plan-6 C7 0.060 +YWR plan-7 RU1 0.060 +YWR plan-7 N1 0.060 +YWR plan-7 C7 0.060 +YWR plan-7 C8 0.060 +YWR plan-1 C15 0.020 +YWR plan-1 C16 0.020 +YWR plan-1 C17 0.020 +YWR plan-1 C18 0.020 +YWR plan-1 C19 0.020 +YWR plan-1 C20 0.020 +YWR plan-1 H10 0.020 +YWR plan-1 H11 0.020 +YWR plan-1 H16 0.020 +YWR plan-1 H6 0.020 +YWR plan-1 N2 0.020 +YWR plan-1 O7 0.020 +YWR plan-2 C10 0.020 +YWR plan-2 C11 0.020 +YWR plan-2 C12 0.020 +YWR plan-2 C13 0.020 +YWR plan-2 C8 0.020 +YWR plan-2 C9 0.020 +YWR plan-2 H15 0.020 +YWR plan-2 H7 0.020 +YWR plan-2 H8 0.020 +YWR plan-2 H9 0.020 +YWR plan-2 N1 0.020 +YWR plan-2 O8 0.020 +YWR plan-3 C1 0.020 +YWR plan-3 O1 0.020 +YWR plan-3 O2 0.020 +YWR plan-3 O9 0.020 +YWR plan-4 C3 0.020 +YWR plan-4 O10 0.020 +YWR plan-4 O3 0.020 +YWR plan-4 O4 0.020 +YWR plan-5 C5 0.020 +YWR plan-5 O11 0.020 +YWR plan-5 O5 0.020 +YWR plan-5 O6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +YWR ring-1 C20 YES +YWR ring-1 C15 YES +YWR ring-1 C16 YES +YWR ring-1 C17 YES +YWR ring-1 C18 YES +YWR ring-1 C19 YES +YWR ring-2 C9 YES +YWR ring-2 C10 YES +YWR ring-2 C8 YES +YWR ring-2 C13 YES +YWR ring-2 C11 YES +YWR ring-2 C12 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +YWR acedrg 311 'dictionary generator' +YWR 'acedrg_database' 12 'data source' +YWR rdkit 2019.09.1 'Chemoinformatics tool' +YWR servalcat 0.4.93 'optimization tool' +YWR metalCoord 0.1.63 'metal coordination analysis' diff --git a/y/YWV.cif b/y/YWV.cif new file mode 100644 index 000000000..107ebcf6d --- /dev/null +++ b/y/YWV.cif @@ -0,0 +1,300 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +YWV YWV "[Ru2(DPhF)(Formate)]" NON-POLYMER 32 18 . + +data_comp_YWV +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +YWV RU2 RU2 RU RU 2.00 -36.016 -12.024 -22.040 +YWV RU1 RU1 RU RU 2.00 -34.410 -12.203 -20.695 +YWV N1 N1 N N -1 -34.772 -13.864 -20.289 +YWV O1 O1 O OC -1 -35.723 -11.484 -19.161 +YWV O2 O2 O OC -1 -37.388 -11.390 -20.731 +YWV N2 N2 N N -1 -36.484 -13.578 -22.032 +YWV C1 C1 C CH2 0 -36.740 -10.691 -19.706 +YWV C7 C7 C CH2 0 -36.120 -14.264 -20.764 +YWV C20 C20 C CR16 0 -36.858 -15.464 -23.646 +YWV C9 C9 C CR16 0 -32.619 -13.965 -19.253 +YWV C10 C10 C CR16 0 -31.659 -14.598 -18.483 +YWV C15 C15 C CR6 0 -36.907 -14.105 -23.269 +YWV C8 C8 C CR6 0 -33.853 -14.580 -19.497 +YWV C13 C13 C CR16 0 -34.084 -15.849 -18.926 +YWV C16 C16 C CR16 0 -37.376 -13.181 -24.212 +YWV C17 C17 C CR16 0 -37.808 -13.604 -25.456 +YWV C11 C11 C CR16 0 -31.902 -15.837 -17.939 +YWV C12 C12 C CR16 0 -33.109 -16.459 -18.160 +YWV C18 C18 C CR16 0 -37.762 -14.935 -25.800 +YWV C19 C19 C CR16 0 -37.290 -15.860 -24.898 +YWV H1 H1 H H 0 -37.388 -10.456 -19.005 +YWV H2 H2 H H 0 -36.356 -9.859 -20.063 +YWV H3 H3 H H 0 -36.143 -15.234 -20.895 +YWV H4 H4 H H 0 -36.782 -14.041 -20.076 +YWV H5 H5 H H 0 -36.538 -16.109 -23.040 +YWV H6 H6 H H 0 -32.438 -13.118 -19.620 +YWV H7 H7 H H 0 -30.832 -14.173 -18.330 +YWV H8 H8 H H 0 -34.904 -16.288 -19.070 +YWV H9 H9 H H 0 -37.420 -12.268 -23.989 +YWV H10 H10 H H 0 -38.131 -12.971 -26.076 +YWV H11 H11 H H 0 -31.242 -16.261 -17.414 +YWV H12 H12 H H 0 -33.274 -17.309 -17.787 +YWV H13 H13 H H 0 -38.055 -15.213 -26.653 +YWV H14 H14 H H 0 -37.260 -16.772 -25.134 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +YWV N1 N(C[6a]C[6a]2)(CHHN) +YWV O1 O(CHHO) +YWV O2 O(CHHO) +YWV N2 N(C[6a]C[6a]2)(CHHN) +YWV C1 C(H)2(O)2 +YWV C7 C(NC[6a])2(H)2 +YWV C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +YWV C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +YWV C10 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +YWV C15 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +YWV C8 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +YWV C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +YWV C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +YWV C17 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +YWV C11 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +YWV C12 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +YWV C18 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +YWV C19 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +YWV H1 H(CHOO) +YWV H2 H(CHOO) +YWV H3 H(CHNN) +YWV H4 H(CHNN) +YWV H5 H(C[6a]C[6a]2) +YWV H6 H(C[6a]C[6a]2) +YWV H7 H(C[6a]C[6a]2) +YWV H8 H(C[6a]C[6a]2) +YWV H9 H(C[6a]C[6a]2) +YWV H10 H(C[6a]C[6a]2) +YWV H11 H(C[6a]C[6a]2) +YWV H12 H(C[6a]C[6a]2) +YWV H13 H(C[6a]C[6a]2) +YWV H14 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +YWV N2 RU2 SINGLE n 1.6 0.05 1.6 0.05 +YWV RU2 O2 SINGLE n 1.99 0.05 1.99 0.05 +YWV N1 RU1 SINGLE n 1.74 0.04 1.74 0.04 +YWV RU1 O1 SINGLE n 2.1 0.1 2.1 0.1 +YWV C17 C18 DOUBLE y 1.376 0.0151 1.376 0.0151 +YWV C18 C19 SINGLE y 1.377 0.0146 1.377 0.0146 +YWV C16 C17 SINGLE y 1.383 0.0107 1.383 0.0107 +YWV C20 C19 DOUBLE y 1.383 0.0107 1.383 0.0107 +YWV C15 C16 DOUBLE y 1.396 0.0192 1.396 0.0192 +YWV C20 C15 SINGLE y 1.396 0.0192 1.396 0.0192 +YWV N2 C15 SINGLE n 1.383 0.0200 1.383 0.0200 +YWV N2 C7 SINGLE n 1.473 0.0185 1.473 0.0185 +YWV N1 C7 SINGLE n 1.473 0.0185 1.473 0.0185 +YWV O2 C1 SINGLE n 1.399 0.0200 1.399 0.0200 +YWV N1 C8 SINGLE n 1.383 0.0200 1.383 0.0200 +YWV C9 C8 DOUBLE y 1.396 0.0192 1.396 0.0192 +YWV C8 C13 SINGLE y 1.396 0.0192 1.396 0.0192 +YWV O1 C1 SINGLE n 1.399 0.0200 1.399 0.0200 +YWV C9 C10 SINGLE y 1.383 0.0107 1.383 0.0107 +YWV C13 C12 DOUBLE y 1.383 0.0107 1.383 0.0107 +YWV C10 C11 DOUBLE y 1.376 0.0151 1.376 0.0151 +YWV C11 C12 SINGLE y 1.377 0.0146 1.377 0.0146 +YWV C1 H1 SINGLE n 1.092 0.0100 0.983 0.0164 +YWV C1 H2 SINGLE n 1.092 0.0100 0.983 0.0164 +YWV C7 H3 SINGLE n 1.092 0.0100 0.981 0.0173 +YWV C7 H4 SINGLE n 1.092 0.0100 0.981 0.0173 +YWV C20 H5 SINGLE n 1.085 0.0150 0.942 0.0189 +YWV C9 H6 SINGLE n 1.085 0.0150 0.942 0.0189 +YWV C10 H7 SINGLE n 1.085 0.0150 0.943 0.0195 +YWV C13 H8 SINGLE n 1.085 0.0150 0.942 0.0189 +YWV C16 H9 SINGLE n 1.085 0.0150 0.942 0.0189 +YWV C17 H10 SINGLE n 1.085 0.0150 0.943 0.0195 +YWV C11 H11 SINGLE n 1.085 0.0150 0.944 0.0170 +YWV C12 H12 SINGLE n 1.085 0.0150 0.943 0.0195 +YWV C18 H13 SINGLE n 1.085 0.0150 0.944 0.0170 +YWV C19 H14 SINGLE n 1.085 0.0150 0.943 0.0195 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +YWV RU2 N2 C15 119.0595 5.0 +YWV RU2 N2 C7 119.0595 5.0 +YWV RU2 O2 C1 109.47 5.0 +YWV RU1 N1 C7 119.0595 5.0 +YWV RU1 N1 C8 119.0595 5.0 +YWV RU1 O1 C1 109.47 5.0 +YWV C7 N1 C8 121.881 3.00 +YWV C15 N2 C7 121.881 3.00 +YWV O2 C1 O1 109.961 3.00 +YWV O2 C1 H1 109.611 2.15 +YWV O2 C1 H2 109.611 2.15 +YWV O1 C1 H1 109.611 2.15 +YWV O1 C1 H2 109.611 2.15 +YWV H1 C1 H2 108.220 3.00 +YWV N2 C7 N1 111.808 3.00 +YWV N2 C7 H3 109.454 1.50 +YWV N2 C7 H4 109.454 1.50 +YWV N1 C7 H3 109.454 1.50 +YWV N1 C7 H4 109.454 1.50 +YWV H3 C7 H4 108.281 2.24 +YWV C19 C20 C15 120.173 1.50 +YWV C19 C20 H5 120.071 1.50 +YWV C15 C20 H5 119.759 1.50 +YWV C8 C9 C10 120.173 1.50 +YWV C8 C9 H6 119.759 1.50 +YWV C10 C9 H6 120.071 1.50 +YWV C9 C10 C11 120.425 1.50 +YWV C9 C10 H7 119.636 1.50 +YWV C11 C10 H7 119.939 1.50 +YWV C16 C15 C20 118.975 1.62 +YWV C16 C15 N2 120.513 3.00 +YWV C20 C15 N2 120.513 3.00 +YWV N1 C8 C9 120.513 3.00 +YWV N1 C8 C13 120.513 3.00 +YWV C9 C8 C13 118.975 1.62 +YWV C8 C13 C12 120.173 1.50 +YWV C8 C13 H8 119.759 1.50 +YWV C12 C13 H8 120.071 1.50 +YWV C17 C16 C15 120.173 1.50 +YWV C17 C16 H9 120.071 1.50 +YWV C15 C16 H9 119.759 1.50 +YWV C18 C17 C16 120.425 1.50 +YWV C18 C17 H10 119.939 1.50 +YWV C16 C17 H10 119.636 1.50 +YWV C10 C11 C12 119.822 1.50 +YWV C10 C11 H11 120.089 1.50 +YWV C12 C11 H11 120.089 1.50 +YWV C13 C12 C11 120.425 1.50 +YWV C13 C12 H12 119.636 1.50 +YWV C11 C12 H12 119.939 1.50 +YWV C17 C18 C19 119.822 1.50 +YWV C17 C18 H13 120.089 1.50 +YWV C19 C18 H13 120.089 1.50 +YWV C18 C19 C20 120.425 1.50 +YWV C18 C19 H14 119.939 1.50 +YWV C20 C19 H14 119.636 1.50 +YWV O1 RU1 N1 90.0 5.0 +YWV N2 RU2 O2 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +YWV sp2_sp2_1 C9 C8 N1 C7 180.000 5.0 2 +YWV sp2_sp3_1 C8 N1 C7 N2 120.000 20.0 6 +YWV const_0 C12 C13 C8 N1 180.000 0.0 1 +YWV const_1 C11 C12 C13 C8 0.000 0.0 1 +YWV const_2 C15 C16 C17 C18 0.000 0.0 1 +YWV const_3 C16 C17 C18 C19 0.000 0.0 1 +YWV const_4 C10 C11 C12 C13 0.000 0.0 1 +YWV const_5 C17 C18 C19 C20 0.000 0.0 1 +YWV sp2_sp3_2 C15 N2 C7 N1 120.000 20.0 6 +YWV sp2_sp2_2 C16 C15 N2 C7 180.000 5.0 2 +YWV const_6 C18 C19 C20 C15 0.000 0.0 1 +YWV const_7 N2 C15 C20 C19 180.000 0.0 1 +YWV const_8 N1 C8 C9 C10 180.000 0.0 1 +YWV const_9 C11 C10 C9 C8 0.000 0.0 1 +YWV const_10 C9 C10 C11 C12 0.000 0.0 1 +YWV const_11 N2 C15 C16 C17 180.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +YWV plan-3 RU2 0.060 +YWV plan-3 N2 0.060 +YWV plan-3 C15 0.060 +YWV plan-3 C7 0.060 +YWV plan-4 RU1 0.060 +YWV plan-4 N1 0.060 +YWV plan-4 C7 0.060 +YWV plan-4 C8 0.060 +YWV plan-1 C10 0.020 +YWV plan-1 C11 0.020 +YWV plan-1 C12 0.020 +YWV plan-1 C13 0.020 +YWV plan-1 C8 0.020 +YWV plan-1 C9 0.020 +YWV plan-1 H11 0.020 +YWV plan-1 H12 0.020 +YWV plan-1 H6 0.020 +YWV plan-1 H7 0.020 +YWV plan-1 H8 0.020 +YWV plan-1 N1 0.020 +YWV plan-2 C15 0.020 +YWV plan-2 C16 0.020 +YWV plan-2 C17 0.020 +YWV plan-2 C18 0.020 +YWV plan-2 C19 0.020 +YWV plan-2 C20 0.020 +YWV plan-2 H10 0.020 +YWV plan-2 H13 0.020 +YWV plan-2 H14 0.020 +YWV plan-2 H5 0.020 +YWV plan-2 H9 0.020 +YWV plan-2 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +YWV ring-1 C9 YES +YWV ring-1 C10 YES +YWV ring-1 C8 YES +YWV ring-1 C13 YES +YWV ring-1 C11 YES +YWV ring-1 C12 YES +YWV ring-2 C20 YES +YWV ring-2 C15 YES +YWV ring-2 C16 YES +YWV ring-2 C17 YES +YWV ring-2 C18 YES +YWV ring-2 C19 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +YWV acedrg 311 'dictionary generator' +YWV 'acedrg_database' 12 'data source' +YWV rdkit 2019.09.1 'Chemoinformatics tool' +YWV servalcat 0.4.93 'optimization tool' +YWV metalCoord 0.1.63 'metal coordination analysis' diff --git a/y/YXX.cif b/y/YXX.cif index b85f7d9b1..d63b41f5e 100644 --- a/y/YXX.cif +++ b/y/YXX.cif @@ -7,69 +7,68 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -YXX YXX 'chloro(1-{5-[di(pyridin-2-yl-kappaN)' NON-POLYMER 51 27 . +YXX YXX chloro(1-{5-[di(pyridin-2-yl-kappaN)amino]pentyl}pyrrolidine-2,5-dione)ruthenium NON-POLYMER 48 26 . data_comp_YXX loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -YXX CL CL CL 0.000 -29.153 7.236 -24.215 -YXX RU RU RU 0.000 -27.615 7.273 -25.992 -YXX NAU N NT 0.000 -26.923 5.731 -27.832 -YXX CAJ C CH2 0.000 -27.300 6.040 -29.109 -YXX H4 H H 0.000 -26.885 7.036 -29.277 -YXX HAJ H H 0.000 -28.389 6.105 -29.058 -YXX CAF C C1 0.000 -26.914 5.158 -30.208 -YXX H3 H H 0.000 -27.212 5.397 -31.215 -YXX CAH C C1 0.000 -26.183 4.040 -29.968 -YXX H2 H H 0.000 -25.892 3.385 -30.772 -YXX NAV N NR6 0.000 -25.548 6.620 -25.274 -YXX CAK C CR16 0.000 -24.835 7.600 -24.617 -YXX H8 H H 0.000 -25.271 8.582 -24.482 -YXX CAG C CR16 0.000 -23.546 7.335 -24.120 -YXX H7 H H 0.000 -22.981 8.099 -23.601 -YXX CAI C CR16 0.000 -23.008 6.035 -24.320 -YXX H6 H H 0.000 -22.018 5.800 -23.950 -YXX CAM C CR16 0.000 -23.770 5.028 -25.011 -YXX H5 H H 0.000 -23.360 4.038 -25.169 -YXX CBB C CR6 0.000 -25.062 5.354 -25.480 -YXX NBF N N 0.000 -25.847 4.383 -26.168 -YXX CBA C CH1 0.000 -26.219 4.667 -27.554 -YXX HBA H H 0.000 -25.292 5.242 -27.688 -YXX CAL C C1 0.000 -25.814 3.759 -28.627 -YXX H1 H H 0.000 -25.237 2.879 -28.400 -YXX CAR C CH2 0.000 -26.709 3.483 -25.403 -YXX H9 H H 0.000 -27.214 2.882 -26.162 -YXX H10 H H 0.000 -27.433 4.145 -24.923 -YXX CAP C CH2 0.000 -26.075 2.547 -24.337 -YXX H11 H H 0.000 -26.762 2.602 -23.490 -YXX H12 H H 0.000 -25.135 3.038 -24.075 -YXX CAN C CH2 0.000 -25.811 1.101 -24.679 -YXX H13 H H 0.000 -25.125 0.767 -23.898 -YXX H14 H H 0.000 -25.280 1.149 -25.632 -YXX CAO C CH2 0.000 -26.983 0.110 -24.793 -YXX H15 H H 0.000 -27.044 -0.148 -25.852 -YXX H21 H H 0.000 -27.872 0.676 -24.505 -YXX CAQ C CH2 0.000 -26.900 -1.148 -23.973 -YXX H16 H H 0.000 -26.852 -0.767 -22.951 -YXX H22 H H 0.000 -25.927 -1.556 -24.254 -YXX NBE N N 0.000 -27.920 -2.206 -24.057 -YXX CAY C C 0.000 -28.574 -2.828 -25.198 -YXX OAC O O 0.000 -28.149 -2.659 -26.318 -YXX CAT C CH2 0.000 -29.783 -3.695 -24.939 -YXX H17 H H 0.000 -29.618 -4.732 -25.238 -YXX H18 H H 0.000 -30.678 -3.313 -25.435 -YXX CBD C CH2 0.000 -29.966 -3.624 -23.443 -YXX H19 H H 0.000 -29.749 -4.563 -22.930 -YXX H20 H H 0.000 -30.951 -3.263 -23.138 -YXX CAZ C C 0.000 -28.916 -2.595 -23.082 -YXX OAD O O 0.000 -28.877 -2.098 -21.994 +YXX RU RU RU RU 1.00 -26.585 7.407 -26.817 +YXX CAL CAL C CR16 0 -26.741 3.655 -28.390 +YXX CAH CAH C CR16 0 -27.005 3.971 -29.702 +YXX CAF CAF C CR16 0 -26.932 5.277 -30.130 +YXX CAJ CAJ C CR16 0 -26.576 6.234 -29.226 +YXX NAU NAU N NRD6 1 -26.322 5.978 -27.934 +YXX CBA CBA C CR6 0 -26.350 4.699 -27.508 +YXX NBF NBF N NH0 0 -26.056 4.501 -26.075 +YXX CBB CBB C CR6 0 -25.147 5.449 -25.401 +YXX CAM CAM C CR16 0 -24.342 5.113 -24.279 +YXX CAI CAI C CR16 0 -23.549 6.092 -23.727 +YXX CAG CAG C CR16 0 -23.579 7.375 -24.226 +YXX CAK CAK C CR16 0 -24.397 7.635 -25.287 +YXX NAV NAV N NRD6 1 -25.194 6.718 -25.854 +YXX CAR CAR C CH2 0 -26.578 3.316 -25.356 +YXX CAP CAP C CH2 0 -25.675 2.077 -25.449 +YXX CAN CAN C CH2 0 -26.357 0.707 -25.501 +YXX CAO CAO C CH2 0 -26.878 0.123 -24.183 +YXX CAQ CAQ C CH2 0 -26.711 -1.374 -23.954 +YXX NBE NBE N NR5 0 -27.964 -2.138 -24.067 +YXX CAZ CAZ C CR5 0 -28.806 -2.401 -22.998 +YXX OAD OAD O O 0 -28.635 -2.006 -21.839 +YXX CAY CAY C CR5 0 -28.438 -2.669 -25.256 +YXX OAC OAC O O 0 -27.891 -2.550 -26.358 +YXX CAT CAT C CH2 0 -29.710 -3.412 -24.972 +YXX CBD CBD C CH2 0 -29.943 -3.250 -23.486 +YXX CL CL CL CL -1 -28.500 6.707 -25.530 +YXX H1 H1 H H 0 -26.780 2.762 -28.106 +YXX H2 H2 H H 0 -27.244 3.286 -30.306 +YXX H3 H3 H H 0 -27.119 5.504 -31.026 +YXX H4 H4 H H 0 -26.532 7.130 -29.514 +YXX H5 H5 H H 0 -24.308 4.238 -23.944 +YXX H6 H6 H H 0 -22.990 5.882 -22.996 +YXX H7 H7 H H 0 -23.046 8.055 -23.849 +YXX H8 H8 H H 0 -24.424 8.514 -25.628 +YXX H9 H9 H H 0 -27.472 3.095 -25.714 +YXX H10 H10 H H 0 -26.698 3.547 -24.403 +YXX H11 H11 H H 0 -25.057 2.084 -24.685 +YXX H12 H12 H H 0 -25.118 2.160 -26.253 +YXX H13 H13 H H 0 -25.719 0.074 -25.897 +YXX H14 H14 H H 0 -27.113 0.763 -26.126 +YXX H15 H15 H H 0 -27.836 0.335 -24.119 +YXX H21 H21 H H 0 -26.435 0.588 -23.439 +YXX H16 H16 H H 0 -26.335 -1.520 -23.058 +YXX H22 H22 H H 0 -26.060 -1.744 -24.592 +YXX H17 H17 H H 0 -29.617 -4.352 -25.207 +YXX H18 H18 H H 0 -30.448 -3.034 -25.481 +YXX H19 H19 H H 0 -30.795 -2.812 -23.315 +YXX H20 H20 H H 0 -29.941 -4.114 -23.039 loop_ _chem_comp_tree.comp_id @@ -77,125 +76,177 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -YXX CL n/a RU START -YXX RU CL NAV . -YXX NAU RU CAJ . +YXX CL n/a RU START +YXX RU CL NAV . +YXX NAU RU CAJ . YXX CAJ NAU CAF . -YXX H4 CAJ . . -YXX HAJ CAJ . . +YXX H4 CAJ . . +YXX HAJ CAJ . . YXX CAF CAJ CAH . -YXX H3 CAF . . -YXX CAH CAF H2 . -YXX H2 CAH . . -YXX NAV RU CBB . +YXX H3 CAF . . +YXX CAH CAF H2 . +YXX H2 CAH . . +YXX NAV RU CBB . YXX CAK NAV CAG . -YXX H8 CAK . . +YXX H8 CAK . . YXX CAG CAK CAI . -YXX H7 CAG . . +YXX H7 CAG . . YXX CAI CAG CAM . -YXX H6 CAI . . -YXX CAM CAI H5 . -YXX H5 CAM . . +YXX H6 CAI . . +YXX CAM CAI H5 . +YXX H5 CAM . . YXX CBB NAV NBF . YXX NBF CBB CAR . YXX CBA NBF CAL . -YXX HBA CBA . . -YXX CAL CBA H1 . -YXX H1 CAL . . +YXX HBA CBA . . +YXX CAL CBA H1 . +YXX H1 CAL . . YXX CAR NBF CAP . -YXX H9 CAR . . -YXX H10 CAR . . +YXX H9 CAR . . +YXX H10 CAR . . YXX CAP CAR CAN . -YXX H11 CAP . . -YXX H12 CAP . . +YXX H11 CAP . . +YXX H12 CAP . . YXX CAN CAP CAO . -YXX H13 CAN . . -YXX H14 CAN . . +YXX H13 CAN . . +YXX H14 CAN . . YXX CAO CAN CAQ . -YXX H15 CAO . . -YXX H21 CAO . . +YXX H15 CAO . . +YXX H21 CAO . . YXX CAQ CAO NBE . -YXX H16 CAQ . . -YXX H22 CAQ . . +YXX H16 CAQ . . +YXX H22 CAQ . . YXX NBE CAQ CAY . YXX CAY NBE CAT . -YXX OAC CAY . . +YXX OAC CAY . . YXX CAT CAY CBD . -YXX H17 CAT . . -YXX H18 CAT . . +YXX H17 CAT . . +YXX H18 CAT . . YXX CBD CAT CAZ . -YXX H19 CBD . . -YXX H20 CBD . . +YXX H19 CBD . . +YXX H20 CBD . . YXX CAZ CBD OAD . -YXX OAD CAZ . END -YXX CAL CAH . ADD -YXX NAU CBA . ADD -YXX CBB CAM . ADD -YXX NBE CAZ . ADD +YXX OAD CAZ . END +YXX CAL CAH . ADD +YXX NAU CBA . ADD +YXX CBB CAM . ADD +YXX NBE CAZ . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +YXX CAL C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(H){1|C<3>,1|H<1>} +YXX CAH C[6a](C[6a]C[6a]H)2(H){1|H<1>,1|N<2>,1|N<3>} +YXX CAF C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +YXX CAJ C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +YXX NAU N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<3>,2|H<1>} +YXX CBA C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[6a]C){1|C<3>,2|H<1>} +YXX NBF N(C[6a]C[6a]N[6a])2(CCHH) +YXX CBB C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[6a]C){1|C<3>,2|H<1>} +YXX CAM C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(H){1|C<3>,1|H<1>} +YXX CAI C[6a](C[6a]C[6a]H)2(H){1|H<1>,1|N<2>,1|N<3>} +YXX CAG C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +YXX CAK C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +YXX NAV N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<3>,2|H<1>} +YXX CAR C(NC[6a]2)(CCHH)(H)2 +YXX CAP C(CCHH)(CHHN)(H)2 +YXX CAN C(CCHH)2(H)2 +YXX CAO C(CN[5]HH)(CCHH)(H)2 +YXX CAQ C(N[5]C[5]2)(CCHH)(H)2 +YXX NBE N[5](C[5]C[5]O)2(CCHH){4|H<1>} +YXX CAZ C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>} +YXX OAD O(C[5]C[5]N[5]) +YXX CAY C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>} +YXX OAC O(C[5]C[5]N[5]) +YXX CAT C[5](C[5]C[5]HH)(C[5]N[5]O)(H)2{1|C<4>,1|O<1>} +YXX CBD C[5](C[5]C[5]HH)(C[5]N[5]O)(H)2{1|C<4>,1|O<1>} +YXX CL Cl +YXX H1 H(C[6a]C[6a]2) +YXX H2 H(C[6a]C[6a]2) +YXX H3 H(C[6a]C[6a]2) +YXX H4 H(C[6a]C[6a]N[6a]) +YXX H5 H(C[6a]C[6a]2) +YXX H6 H(C[6a]C[6a]2) +YXX H7 H(C[6a]C[6a]2) +YXX H8 H(C[6a]C[6a]N[6a]) +YXX H9 H(CCHN) +YXX H10 H(CCHN) +YXX H11 H(CCCH) +YXX H12 H(CCCH) +YXX H13 H(CCCH) +YXX H14 H(CCCH) +YXX H15 H(CCCH) +YXX H21 H(CCCH) +YXX H16 H(CN[5]CH) +YXX H22 H(CN[5]CH) +YXX H17 H(C[5]C[5]2H) +YXX H18 H(C[5]C[5]2H) +YXX H19 H(C[5]C[5]2H) +YXX H20 H(C[5]C[5]2H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -YXX CAL CAH aromatic 1.330 0.020 1.330 0.020 -YXX CAL CBA single 1.510 0.020 1.510 0.020 -YXX H1 CAL single 1.082 0.013 0.975 0.010 -YXX CAH CAF double 1.330 0.020 1.330 0.020 -YXX H2 CAH single 1.082 0.013 0.975 0.010 -YXX CAF CAJ single 1.510 0.020 1.510 0.020 -YXX H3 CAF single 1.082 0.013 0.975 0.010 -YXX CAJ NAU single 1.469 0.020 1.469 0.020 -YXX H4 CAJ single 1.089 0.010 0.989 0.005 -YXX NAU CBA single 1.469 0.020 1.469 0.020 -YXX NAU RU single 2.498 0.020 2.498 0.020 -YXX CBA NBF single 1.455 0.020 1.455 0.020 -YXX NBF CBB single 1.400 0.020 1.400 0.020 -YXX CAR NBF single 1.455 0.020 1.455 0.020 -YXX CBB CAM aromatic 1.390 0.020 1.390 0.020 -YXX CBB NAV single 1.410 0.020 1.410 0.020 -YXX CAM CAI aromatic 1.390 0.020 1.390 0.020 -YXX H5 CAM single 1.082 0.013 0.975 0.010 -YXX CAI CAG aromatic 1.390 0.020 1.390 0.020 -YXX H6 CAI single 1.082 0.013 0.975 0.010 -YXX CAG CAK aromatic 1.390 0.020 1.390 0.020 -YXX H7 CAG single 1.082 0.013 0.975 0.010 -YXX CAK NAV single 1.337 0.020 1.337 0.020 -YXX H8 CAK single 1.082 0.013 0.975 0.010 -YXX NAV RU single 2.284 0.020 2.284 0.020 -YXX CAP CAR single 1.524 0.020 1.524 0.020 -YXX H9 CAR single 1.089 0.010 0.989 0.005 -YXX H10 CAR single 1.089 0.010 0.989 0.005 -YXX CAN CAP single 1.524 0.020 1.524 0.020 -YXX H11 CAP single 1.089 0.010 0.989 0.005 -YXX H12 CAP single 1.089 0.010 0.989 0.005 -YXX CAO CAN single 1.524 0.020 1.524 0.020 -YXX H13 CAN single 1.089 0.010 0.989 0.005 -YXX H14 CAN single 1.089 0.010 0.989 0.005 -YXX CAQ CAO single 1.524 0.020 1.524 0.020 -YXX H15 CAO single 1.089 0.010 0.989 0.005 -YXX H21 CAO single 1.089 0.010 0.989 0.005 -YXX NBE CAQ single 1.455 0.020 1.455 0.020 -YXX H16 CAQ single 1.089 0.010 0.989 0.005 -YXX H22 CAQ single 1.089 0.010 0.989 0.005 -YXX NBE CAZ single 1.330 0.020 1.330 0.020 -YXX CAY NBE single 1.330 0.020 1.330 0.020 -YXX OAD CAZ double 1.220 0.020 1.220 0.020 -YXX CAZ CBD single 1.510 0.020 1.510 0.020 -YXX OAC CAY double 1.220 0.020 1.220 0.020 -YXX CAT CAY single 1.510 0.020 1.510 0.020 -YXX CBD CAT single 1.524 0.020 1.524 0.020 -YXX H17 CAT single 1.089 0.010 0.989 0.005 -YXX H18 CAT single 1.089 0.010 0.989 0.005 -YXX H19 CBD single 1.089 0.010 0.989 0.005 -YXX H20 CBD single 1.089 0.010 0.989 0.005 -YXX RU CL single 2.350 0.020 2.350 0.020 -YXX HAJ CAJ single 1.089 0.010 0.989 0.005 -YXX HBA CBA single 1.089 0.010 0.989 0.005 +YXX NAV RU SINGLE n 2.09 0.09 2.09 0.09 +YXX RU CL SINGLE n 2.41 0.05 2.41 0.05 +YXX NAU RU SINGLE n 2.09 0.09 2.09 0.09 +YXX CAL CAH DOUBLE y 1.374 0.0115 1.374 0.0115 +YXX CAL CBA SINGLE y 1.405 0.0136 1.405 0.0136 +YXX CAH CAF SINGLE y 1.379 0.0142 1.379 0.0142 +YXX CAF CAJ DOUBLE y 1.373 0.0197 1.373 0.0197 +YXX CAJ NAU SINGLE y 1.343 0.0110 1.343 0.0110 +YXX NAU CBA DOUBLE y 1.344 0.0147 1.344 0.0147 +YXX CBA NBF SINGLE n 1.398 0.0200 1.398 0.0200 +YXX NBF CBB SINGLE n 1.398 0.0200 1.398 0.0200 +YXX NBF CAR SINGLE n 1.466 0.0105 1.466 0.0105 +YXX CBB CAM DOUBLE y 1.405 0.0136 1.405 0.0136 +YXX CBB NAV SINGLE y 1.344 0.0147 1.344 0.0147 +YXX CAM CAI SINGLE y 1.374 0.0115 1.374 0.0115 +YXX CAI CAG DOUBLE y 1.379 0.0142 1.379 0.0142 +YXX CAG CAK SINGLE y 1.373 0.0197 1.373 0.0197 +YXX CAK NAV DOUBLE y 1.343 0.0110 1.343 0.0110 +YXX CAR CAP SINGLE n 1.529 0.0100 1.529 0.0100 +YXX CAP CAN SINGLE n 1.525 0.0102 1.525 0.0102 +YXX CAN CAO SINGLE n 1.525 0.0103 1.525 0.0103 +YXX CAO CAQ SINGLE n 1.517 0.0114 1.517 0.0114 +YXX CAQ NBE SINGLE n 1.467 0.0100 1.467 0.0100 +YXX NBE CAZ SINGLE n 1.382 0.0100 1.382 0.0100 +YXX NBE CAY SINGLE n 1.382 0.0100 1.382 0.0100 +YXX CAZ OAD DOUBLE n 1.232 0.0175 1.232 0.0175 +YXX CAZ CBD SINGLE n 1.500 0.0100 1.500 0.0100 +YXX CAY OAC DOUBLE n 1.232 0.0175 1.232 0.0175 +YXX CAY CAT SINGLE n 1.500 0.0100 1.500 0.0100 +YXX CAT CBD SINGLE n 1.514 0.0100 1.514 0.0100 +YXX CAL H1 SINGLE n 1.085 0.0150 0.942 0.0200 +YXX CAH H2 SINGLE n 1.085 0.0150 0.944 0.0187 +YXX CAF H3 SINGLE n 1.085 0.0150 0.943 0.0187 +YXX CAJ H4 SINGLE n 1.085 0.0150 0.943 0.0175 +YXX CAM H5 SINGLE n 1.085 0.0150 0.942 0.0200 +YXX CAI H6 SINGLE n 1.085 0.0150 0.944 0.0187 +YXX CAG H7 SINGLE n 1.085 0.0150 0.943 0.0187 +YXX CAK H8 SINGLE n 1.085 0.0150 0.943 0.0175 +YXX CAR H9 SINGLE n 1.092 0.0100 0.988 0.0100 +YXX CAR H10 SINGLE n 1.092 0.0100 0.988 0.0100 +YXX CAP H11 SINGLE n 1.092 0.0100 0.982 0.0161 +YXX CAP H12 SINGLE n 1.092 0.0100 0.982 0.0161 +YXX CAN H13 SINGLE n 1.092 0.0100 0.982 0.0163 +YXX CAN H14 SINGLE n 1.092 0.0100 0.982 0.0163 +YXX CAO H15 SINGLE n 1.092 0.0100 0.982 0.0161 +YXX CAO H21 SINGLE n 1.092 0.0100 0.982 0.0161 +YXX CAQ H16 SINGLE n 1.092 0.0100 0.983 0.0100 +YXX CAQ H22 SINGLE n 1.092 0.0100 0.983 0.0100 +YXX CAT H17 SINGLE n 1.092 0.0100 0.973 0.0180 +YXX CAT H18 SINGLE n 1.092 0.0100 0.973 0.0180 +YXX CBD H19 SINGLE n 1.092 0.0100 0.973 0.0180 +YXX CBD H20 SINGLE n 1.092 0.0100 0.973 0.0180 loop_ _chem_comp_angle.comp_id @@ -204,105 +255,99 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -YXX CL RU NAU 136.745 3.000 -YXX CL RU NAV 110.493 3.000 -YXX NAU RU NAV 78.718 3.000 -YXX RU NAU CAJ 109.500 3.000 -YXX RU NAU CBA 109.500 3.000 -YXX CAJ NAU CBA 109.470 3.000 -YXX NAU CAJ H4 109.470 3.000 -YXX NAU CAJ HAJ 109.470 3.000 -YXX NAU CAJ CAF 109.500 3.000 -YXX H4 CAJ HAJ 107.900 3.000 -YXX H4 CAJ CAF 109.470 3.000 -YXX HAJ CAJ CAF 109.470 3.000 -YXX CAJ CAF H3 120.000 3.000 -YXX CAJ CAF CAH 120.000 3.000 -YXX H3 CAF CAH 120.000 3.000 -YXX CAF CAH H2 120.000 3.000 -YXX CAF CAH CAL 120.000 3.000 -YXX H2 CAH CAL 120.000 3.000 -YXX RU NAV CAK 120.000 3.000 -YXX RU NAV CBB 120.000 3.000 -YXX CAK NAV CBB 120.000 3.000 -YXX NAV CAK H8 120.000 3.000 -YXX NAV CAK CAG 120.000 3.000 -YXX H8 CAK CAG 120.000 3.000 -YXX CAK CAG H7 120.000 3.000 -YXX CAK CAG CAI 120.000 3.000 -YXX H7 CAG CAI 120.000 3.000 -YXX CAG CAI H6 120.000 3.000 -YXX CAG CAI CAM 120.000 3.000 -YXX H6 CAI CAM 120.000 3.000 -YXX CAI CAM H5 120.000 3.000 -YXX CAI CAM CBB 120.000 3.000 -YXX H5 CAM CBB 120.000 3.000 -YXX NAV CBB NBF 120.000 3.000 -YXX NAV CBB CAM 120.000 3.000 -YXX NBF CBB CAM 120.000 3.000 -YXX CBB NBF CBA 120.000 3.000 -YXX CBB NBF CAR 120.000 3.000 -YXX CBA NBF CAR 112.000 3.000 -YXX NBF CBA HBA 109.470 3.000 -YXX NBF CBA CAL 111.600 3.000 -YXX NBF CBA NAU 109.500 3.000 -YXX HBA CBA CAL 108.810 3.000 -YXX HBA CBA NAU 109.500 3.000 -YXX CAL CBA NAU 109.500 3.000 -YXX CBA CAL H1 120.000 3.000 -YXX CBA CAL CAH 120.000 3.000 -YXX H1 CAL CAH 120.000 3.000 -YXX NBF CAR H9 109.470 3.000 -YXX NBF CAR H10 109.470 3.000 -YXX NBF CAR CAP 105.000 3.000 -YXX H9 CAR H10 107.900 3.000 -YXX H9 CAR CAP 109.470 3.000 -YXX H10 CAR CAP 109.470 3.000 -YXX CAR CAP H11 109.470 3.000 -YXX CAR CAP H12 109.470 3.000 -YXX CAR CAP CAN 111.000 3.000 -YXX H11 CAP H12 107.900 3.000 -YXX H11 CAP CAN 109.470 3.000 -YXX H12 CAP CAN 109.470 3.000 -YXX CAP CAN H13 109.470 3.000 -YXX CAP CAN H14 109.470 3.000 -YXX CAP CAN CAO 111.000 3.000 -YXX H13 CAN H14 107.900 3.000 -YXX H13 CAN CAO 109.470 3.000 -YXX H14 CAN CAO 109.470 3.000 -YXX CAN CAO H15 109.470 3.000 -YXX CAN CAO H21 109.470 3.000 -YXX CAN CAO CAQ 111.000 3.000 -YXX H15 CAO H21 107.900 3.000 -YXX H15 CAO CAQ 109.470 3.000 -YXX H21 CAO CAQ 109.470 3.000 -YXX CAO CAQ H16 109.470 3.000 -YXX CAO CAQ H22 109.470 3.000 -YXX CAO CAQ NBE 105.000 3.000 -YXX H16 CAQ H22 107.900 3.000 -YXX H16 CAQ NBE 109.470 3.000 -YXX H22 CAQ NBE 109.470 3.000 -YXX CAQ NBE CAY 127.000 3.000 -YXX CAQ NBE CAZ 127.000 3.000 -YXX CAY NBE CAZ 120.000 3.000 -YXX NBE CAY OAC 123.000 3.000 -YXX NBE CAY CAT 116.500 3.000 -YXX OAC CAY CAT 120.500 3.000 -YXX CAY CAT H17 109.470 3.000 -YXX CAY CAT H18 109.470 3.000 -YXX CAY CAT CBD 109.470 3.000 -YXX H17 CAT H18 107.900 3.000 -YXX H17 CAT CBD 109.470 3.000 -YXX H18 CAT CBD 109.470 3.000 -YXX CAT CBD H19 109.470 3.000 -YXX CAT CBD H20 109.470 3.000 -YXX CAT CBD CAZ 109.470 3.000 -YXX H19 CBD H20 107.900 3.000 -YXX H19 CBD CAZ 109.470 3.000 -YXX H20 CBD CAZ 109.470 3.000 -YXX CBD CAZ OAD 120.500 3.000 -YXX CBD CAZ NBE 116.500 3.000 -YXX OAD CAZ NBE 123.000 3.000 +YXX RU NAV CBB 121.1755 5.0 +YXX RU NAV CAK 121.1755 5.0 +YXX RU NAU CAJ 121.1755 5.0 +YXX RU NAU CBA 121.1755 5.0 +YXX CAH CAL CBA 117.550 1.50 +YXX CAH CAL H1 121.210 1.50 +YXX CBA CAL H1 121.240 1.50 +YXX CAL CAH CAF 119.739 1.50 +YXX CAL CAH H2 119.846 1.50 +YXX CAF CAH H2 120.410 1.50 +YXX CAH CAF CAJ 118.344 1.50 +YXX CAH CAF H3 120.895 1.50 +YXX CAJ CAF H3 120.760 1.50 +YXX CAF CAJ NAU 123.737 1.50 +YXX CAF CAJ H4 118.470 1.50 +YXX NAU CAJ H4 117.784 1.50 +YXX CAJ NAU CBA 117.649 2.11 +YXX CAL CBA NAU 122.996 1.50 +YXX CAL CBA NBF 121.372 1.50 +YXX NAU CBA NBF 115.632 1.50 +YXX CBA NBF CBB 119.702 3.00 +YXX CBA NBF CAR 120.149 2.26 +YXX CBB NBF CAR 120.149 2.26 +YXX NBF CBB CAM 121.372 1.50 +YXX NBF CBB NAV 115.632 1.50 +YXX CAM CBB NAV 122.996 1.50 +YXX CBB CAM CAI 117.550 1.50 +YXX CBB CAM H5 121.240 1.50 +YXX CAI CAM H5 121.210 1.50 +YXX CAM CAI CAG 119.739 1.50 +YXX CAM CAI H6 119.846 1.50 +YXX CAG CAI H6 120.410 1.50 +YXX CAI CAG CAK 118.344 1.50 +YXX CAI CAG H7 120.895 1.50 +YXX CAK CAG H7 120.760 1.50 +YXX CAG CAK NAV 123.737 1.50 +YXX CAG CAK H8 118.470 1.50 +YXX NAV CAK H8 117.784 1.50 +YXX CBB NAV CAK 117.649 2.11 +YXX NBF CAR CAP 112.732 1.50 +YXX NBF CAR H9 108.990 1.50 +YXX NBF CAR H10 108.990 1.50 +YXX CAP CAR H9 108.953 1.50 +YXX CAP CAR H10 108.953 1.50 +YXX H9 CAR H10 107.766 1.50 +YXX CAR CAP CAN 113.054 3.00 +YXX CAR CAP H11 109.196 1.50 +YXX CAR CAP H12 109.196 1.50 +YXX CAN CAP H11 108.993 1.92 +YXX CAN CAP H12 108.993 1.92 +YXX H11 CAP H12 107.958 2.23 +YXX CAP CAN CAO 114.412 3.00 +YXX CAP CAN H13 108.819 1.50 +YXX CAP CAN H14 108.819 1.50 +YXX CAO CAN H13 108.684 1.50 +YXX CAO CAN H14 108.684 1.50 +YXX H13 CAN H14 107.566 1.82 +YXX CAN CAO CAQ 112.891 3.00 +YXX CAN CAO H15 108.999 1.50 +YXX CAN CAO H21 108.999 1.50 +YXX CAQ CAO H15 108.982 1.50 +YXX CAQ CAO H21 108.982 1.50 +YXX H15 CAO H21 107.807 1.50 +YXX CAO CAQ NBE 113.234 1.50 +YXX CAO CAQ H16 109.141 1.50 +YXX CAO CAQ H22 109.141 1.50 +YXX NBE CAQ H16 108.524 1.50 +YXX NBE CAQ H22 108.524 1.50 +YXX H16 CAQ H22 107.891 3.00 +YXX CAQ NBE CAZ 123.256 3.00 +YXX CAQ NBE CAY 123.256 3.00 +YXX CAZ NBE CAY 113.488 1.50 +YXX NBE CAZ OAD 124.210 1.50 +YXX NBE CAZ CBD 108.611 1.50 +YXX OAD CAZ CBD 127.179 2.53 +YXX NBE CAY OAC 124.210 1.50 +YXX NBE CAY CAT 108.611 1.50 +YXX OAC CAY CAT 127.179 2.53 +YXX CAY CAT CBD 105.304 1.50 +YXX CAY CAT H17 110.633 1.50 +YXX CAY CAT H18 110.633 1.50 +YXX CBD CAT H17 110.857 1.50 +YXX CBD CAT H18 110.857 1.50 +YXX H17 CAT H18 108.814 1.50 +YXX CAZ CBD CAT 105.304 1.50 +YXX CAZ CBD H19 110.633 1.50 +YXX CAZ CBD H20 110.633 1.50 +YXX CAT CBD H19 110.857 1.50 +YXX CAT CBD H20 110.857 1.50 +YXX H19 CBD H20 108.814 1.50 +YXX NAU RU NAV 101.54 5.0 +YXX NAU RU CL 101.53 5.0 +YXX NAV RU CL 101.54 5.0 loop_ _chem_comp_tor.comp_id @@ -314,97 +359,114 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -YXX var_1 CL RU NAU CAJ 107.889 20.000 3 -YXX var_2 RU NAU CBA NBF 0.301 20.000 3 -YXX var_3 RU NAU CAJ CAF -179.883 20.000 3 -YXX var_4 NAU CAJ CAF CAH -0.171 20.000 3 -YXX var_5 CAJ CAF CAH CAL 0.166 20.000 3 -YXX var_6 CL RU NAV CBB 100.408 20.000 3 -YXX CONST_1 RU NAV CAK CAG 0.000 0.000 0 -YXX CONST_2 NAV CAK CAG CAI 0.000 0.000 0 -YXX CONST_3 CAK CAG CAI CAM 0.000 0.000 0 -YXX CONST_4 CAG CAI CAM CBB 0.000 0.000 0 -YXX CONST_5 RU NAV CBB NBF 0.000 0.000 0 -YXX CONST_6 NAV CBB CAM CAI 0.000 0.000 0 -YXX var_7 NAV CBB NBF CAR -92.442 20.000 3 -YXX var_8 CBB NBF CBA CAL 0.000 20.000 3 -YXX var_9 NBF CBA CAL CAH 179.793 20.000 3 -YXX var_10 CBA CAL CAH CAF -0.200 20.000 3 -YXX var_11 CBB NBF CAR CAP -59.480 20.000 3 -YXX var_12 NBF CAR CAP CAN 180.000 20.000 3 -YXX var_13 CAR CAP CAN CAO 180.000 20.000 3 -YXX var_14 CAP CAN CAO CAQ 180.000 20.000 3 -YXX var_15 CAN CAO CAQ NBE 180.000 20.000 3 -YXX var_16 CAO CAQ NBE CAY 45.035 20.000 3 -YXX var_17 CAQ NBE CAZ CBD 180.000 20.000 2 -YXX var_18 CAQ NBE CAY CAT 180.000 20.000 2 -YXX var_19 NBE CAY CAT CBD 180.000 20.000 3 -YXX var_20 CAY CAT CBD CAZ 180.000 20.000 3 -YXX var_21 CAT CBD CAZ OAD 180.000 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -YXX chir_01 NAU CAJ CBA RU negativ . . . . . -YXX chir_02 CBA CAL NAU NBF negativ . . . . . -YXX chir_03 RU . . NAU cross5 NAV CL . . . +YXX const_0 CAF CAH CAL CBA 0.000 0.0 1 +YXX const_1 CAH CAL CBA NBF 180.000 0.0 1 +YXX const_2 CAI CAG CAK NAV 0.000 0.0 1 +YXX const_3 CAG CAK NAV CBB 0.000 0.0 1 +YXX sp3_sp3_1 CAN CAP CAR NBF 180.000 10.0 3 +YXX sp3_sp3_2 CAO CAN CAP CAR 180.000 10.0 3 +YXX sp3_sp3_3 CAP CAN CAO CAQ 180.000 10.0 3 +YXX sp3_sp3_4 CAN CAO CAQ NBE 180.000 10.0 3 +YXX sp2_sp3_1 CAZ NBE CAQ CAO -90.000 20.0 6 +YXX sp2_sp2_1 OAD CAZ NBE CAQ 0.000 5.0 1 +YXX sp2_sp2_2 OAC CAY NBE CAQ 0.000 5.0 1 +YXX sp2_sp3_2 OAD CAZ CBD CAT 180.000 20.0 6 +YXX const_4 CAJ CAF CAH CAL 0.000 0.0 1 +YXX sp2_sp3_3 OAC CAY CAT CBD 180.000 20.0 6 +YXX sp3_sp3_5 CAY CAT CBD CAZ 60.000 10.0 3 +YXX const_5 CAH CAF CAJ NAU 0.000 0.0 1 +YXX const_6 CAF CAJ NAU CBA 0.000 0.0 1 +YXX const_7 NBF CBA NAU CAJ 180.000 0.0 1 +YXX sp2_sp2_3 CAL CBA NBF CAR 180.000 5.0 2 +YXX sp2_sp3_4 CBA NBF CAR CAP 120.000 20.0 6 +YXX sp2_sp2_4 CAM CBB NBF CAR 180.000 5.0 2 +YXX const_8 NBF CBB NAV CAK 180.000 0.0 1 +YXX const_9 CAI CAM CBB NBF 180.000 0.0 1 +YXX const_10 CAG CAI CAM CBB 0.000 0.0 1 +YXX const_11 CAK CAG CAI CAM 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -YXX plan-1 CAL 0.020 +YXX plan-7 RU 0.060 +YXX plan-7 NAV 0.060 +YXX plan-7 CBB 0.060 +YXX plan-7 CAK 0.060 +YXX plan-8 RU 0.060 +YXX plan-8 NAU 0.060 +YXX plan-8 CAJ 0.060 +YXX plan-8 CBA 0.060 +YXX plan-1 CAF 0.020 YXX plan-1 CAH 0.020 +YXX plan-1 CAJ 0.020 +YXX plan-1 CAL 0.020 YXX plan-1 CBA 0.020 -YXX plan-1 H1 0.020 -YXX plan-1 H2 0.020 -YXX plan-2 CAH 0.020 -YXX plan-2 CAL 0.020 -YXX plan-2 CAF 0.020 -YXX plan-2 H2 0.020 -YXX plan-2 H1 0.020 -YXX plan-2 H3 0.020 -YXX plan-3 CAF 0.020 -YXX plan-3 CAH 0.020 -YXX plan-3 CAJ 0.020 -YXX plan-3 H3 0.020 -YXX plan-3 H2 0.020 -YXX plan-4 NBF 0.020 -YXX plan-4 CBA 0.020 -YXX plan-4 CBB 0.020 -YXX plan-4 CAR 0.020 -YXX plan-5 CBB 0.020 -YXX plan-5 NBF 0.020 -YXX plan-5 CAM 0.020 -YXX plan-5 NAV 0.020 -YXX plan-5 CAI 0.020 -YXX plan-5 CAG 0.020 -YXX plan-5 CAK 0.020 -YXX plan-5 H5 0.020 -YXX plan-5 H6 0.020 -YXX plan-5 H7 0.020 -YXX plan-5 H8 0.020 -YXX plan-5 RU 0.020 -YXX plan-6 NBE 0.020 -YXX plan-6 CAQ 0.020 -YXX plan-6 CAZ 0.020 +YXX plan-1 H1 0.020 +YXX plan-1 H2 0.020 +YXX plan-1 H3 0.020 +YXX plan-1 H4 0.020 +YXX plan-1 NAU 0.020 +YXX plan-1 NBF 0.020 +YXX plan-2 CAG 0.020 +YXX plan-2 CAI 0.020 +YXX plan-2 CAK 0.020 +YXX plan-2 CAM 0.020 +YXX plan-2 CBB 0.020 +YXX plan-2 H5 0.020 +YXX plan-2 H6 0.020 +YXX plan-2 H7 0.020 +YXX plan-2 H8 0.020 +YXX plan-2 NAV 0.020 +YXX plan-2 NBF 0.020 +YXX plan-3 CAR 0.020 +YXX plan-3 CBA 0.020 +YXX plan-3 CBB 0.020 +YXX plan-3 NBF 0.020 +YXX plan-4 CAQ 0.020 +YXX plan-4 CAY 0.020 +YXX plan-4 CAZ 0.020 +YXX plan-4 NBE 0.020 +YXX plan-5 CAZ 0.020 +YXX plan-5 CBD 0.020 +YXX plan-5 NBE 0.020 +YXX plan-5 OAD 0.020 +YXX plan-6 CAT 0.020 YXX plan-6 CAY 0.020 -YXX plan-7 CAZ 0.020 -YXX plan-7 NBE 0.020 -YXX plan-7 OAD 0.020 -YXX plan-7 CBD 0.020 -YXX plan-8 CAY 0.020 -YXX plan-8 NBE 0.020 -YXX plan-8 OAC 0.020 -YXX plan-8 CAT 0.020 +YXX plan-6 NBE 0.020 +YXX plan-6 OAC 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +YXX ring-1 CAL YES +YXX ring-1 CAH YES +YXX ring-1 CAF YES +YXX ring-1 CAJ YES +YXX ring-1 NAU YES +YXX ring-1 CBA YES +YXX ring-2 CBB YES +YXX ring-2 CAM YES +YXX ring-2 CAI YES +YXX ring-2 CAG YES +YXX ring-2 CAK YES +YXX ring-2 NAV YES +YXX ring-3 NBE NO +YXX ring-3 CAZ NO +YXX ring-3 CAY NO +YXX ring-3 CAT NO +YXX ring-3 CBD NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +YXX acedrg 311 'dictionary generator' +YXX 'acedrg_database' 12 'data source' +YXX rdkit 2019.09.1 'Chemoinformatics tool' +YXX servalcat 0.4.93 'optimization tool' +YXX metalCoord 0.1.63 'metal coordination analysis' diff --git a/y/YXZ.cif b/y/YXZ.cif index 8dff1b5a7..db9eeff6c 100644 --- a/y/YXZ.cif +++ b/y/YXZ.cif @@ -7,60 +7,60 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -YXZ YXZ 'chloro[N,N-di(pyridin-2-yl-kappaN)pe' NON-POLYMER 42 21 . +YXZ YXZ chloro[N,N-di(pyridin-2-yl-kappaN)pentane-1,5-diamine]ruthenium NON-POLYMER 40 20 . data_comp_YXZ loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -YXZ CL CL CL 0.000 -2.051 -13.322 -23.919 -YXZ RU RU RU 0.000 -2.881 -12.633 -25.993 -YXZ NAU N NT 0.000 -3.278 -11.004 -27.579 -YXZ CAJ C CH2 0.000 -2.869 -11.227 -28.859 -YXZ HAJ1 H H 0.000 -3.373 -12.155 -29.138 -YXZ HAJ2 H H 0.000 -1.797 -11.411 -28.765 -YXZ CAF C C1 0.000 -3.102 -10.217 -29.887 -YXZ HAF H H 0.000 -2.775 -10.395 -30.898 -YXZ CAH C CSP 0.000 -3.726 -9.061 -29.575 -YXZ NAV N NR6 0.000 -4.851 -11.976 -25.230 -YXZ CAK C CR16 0.000 -5.666 -12.952 -24.710 -YXZ HAK H H 0.000 -5.331 -13.982 -24.685 -YXZ CAG C CR16 0.000 -6.941 -12.612 -24.207 -YXZ HAG H H 0.000 -7.591 -13.372 -23.791 -YXZ CAI C CR16 0.000 -7.354 -11.253 -24.257 -YXZ HAI H H 0.000 -8.327 -10.968 -23.877 -YXZ CAM C CR16 0.000 -6.476 -10.253 -24.814 -YXZ HAM H H 0.000 -6.782 -9.215 -24.866 -YXZ CBB C CR6 0.000 -5.211 -10.656 -25.289 -YXZ NBF N N 0.000 -4.308 -9.710 -25.851 -YXZ CBA C CH1 0.000 -3.881 -9.904 -27.235 -YXZ HBA H H 0.000 -4.851 -10.366 -27.467 -YXZ CAL C C1 0.000 -4.137 -8.872 -28.234 -YXZ HAL H H 0.000 -4.640 -7.963 -27.949 -YXZ CAR C CH2 0.000 -3.658 -8.699 -25.015 -YXZ HAR1 H H 0.000 -2.608 -8.691 -25.315 -YXZ HAR2 H H 0.000 -3.739 -9.062 -23.988 -YXZ CAP C CH2 0.000 -4.234 -7.260 -25.104 -YXZ HAP1 H H 0.000 -5.315 -7.400 -25.032 -YXZ HAP2 H H 0.000 -3.976 -6.931 -26.112 -YXZ CAN C CH2 0.000 -3.794 -6.221 -24.108 -YXZ HAN1 H H 0.000 -3.260 -6.774 -23.332 -YXZ HAN2 H H 0.000 -4.717 -5.812 -23.691 -YXZ CAO C CH2 0.000 -2.912 -5.076 -24.622 -YXZ HAO1 H H 0.000 -3.112 -5.030 -25.694 -YXZ HAO2 H H 0.000 -1.888 -5.418 -24.458 -YXZ CAQ C CH2 0.000 -3.089 -3.711 -24.018 -YXZ HAQ1 H H 0.000 -4.117 -3.708 -23.648 -YXZ HAQ2 H H 0.000 -3.006 -3.026 -24.864 -YXZ NBE N NT2 0.000 -2.181 -3.281 -22.947 -YXZ HBE2 H H 0.000 -1.502 -4.034 -22.748 -YXZ HBE1 H H 0.000 -2.434 -2.327 -22.643 +YXZ RU RU RU RU 1.00 -3.554 -12.587 -26.579 +YXZ CL CL CL CL -1 -3.226 -14.417 -25.032 +YXZ CAL CAL C CR16 0 -3.244 -8.828 -28.038 +YXZ CAH CAH C CR16 0 -2.872 -9.134 -29.326 +YXZ CAF CAF C CR16 0 -2.979 -10.424 -29.794 +YXZ CAJ CAJ C CR16 0 -3.478 -11.375 -28.954 +YXZ NAU NAU N NRD6 1 -3.835 -11.131 -27.684 +YXZ CBA CBA C CR6 0 -3.772 -9.866 -27.223 +YXZ NBF NBF N NH0 0 -4.197 -9.681 -25.819 +YXZ CBB CBB C CR6 0 -5.135 -10.660 -25.232 +YXZ CAM CAM C CR16 0 -6.034 -10.361 -24.172 +YXZ CAI CAI C CR16 0 -6.878 -11.353 -23.730 +YXZ CAG CAG C CR16 0 -6.860 -12.596 -24.322 +YXZ CAK CAK C CR16 0 -5.992 -12.806 -25.354 +YXZ NAV NAV N NRD6 1 -5.134 -11.879 -25.806 +YXZ CAR CAR C CH2 0 -3.770 -8.493 -25.044 +YXZ CAP CAP C CH2 0 -4.684 -7.271 -25.211 +YXZ CAN CAN C CH2 0 -4.364 -6.059 -24.335 +YXZ CAO CAO C CH2 0 -3.327 -5.079 -24.889 +YXZ CAQ CAQ C CH2 0 -3.082 -3.862 -24.014 +YXZ NBE NBE N N32 0 -2.378 -4.119 -22.748 +YXZ H1 H1 H H 0 -3.177 -7.946 -27.727 +YXZ H2 H2 H H 0 -2.536 -8.453 -29.888 +YXZ H3 H3 H H 0 -2.721 -10.644 -30.674 +YXZ H4 H4 H H 0 -3.545 -12.262 -29.267 +YXZ H5 H5 H H 0 -6.049 -9.517 -23.764 +YXZ H6 H6 H H 0 -7.473 -11.176 -23.019 +YXZ H7 H7 H H 0 -7.436 -13.282 -24.028 +YXZ H8 H8 H H 0 -5.970 -13.659 -25.755 +YXZ H9 H9 H H 0 -2.854 -8.242 -25.317 +YXZ H20 H20 H H 0 -3.730 -8.733 -24.087 +YXZ H10 H10 H H 0 -5.607 -7.543 -25.018 +YXZ H21 H21 H H 0 -4.671 -6.993 -26.153 +YXZ H11 H11 H H 0 -4.055 -6.377 -23.457 +YXZ H12 H12 H H 0 -5.201 -5.568 -24.178 +YXZ H13 H13 H H 0 -3.622 -4.772 -25.775 +YXZ H14 H14 H H 0 -2.476 -5.555 -25.009 +YXZ H15 H15 H H 0 -3.937 -3.420 -23.806 +YXZ H16 H16 H H 0 -2.545 -3.216 -24.525 +YXZ H17 H17 H H 0 -2.341 -3.372 -22.282 +YXZ H18 H18 H H 0 -1.549 -4.372 -22.912 loop_ _chem_comp_tree.comp_id @@ -68,105 +68,150 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -YXZ CL n/a RU START -YXZ RU CL NAV . -YXZ NAU RU CAJ . -YXZ CAJ NAU CAF . -YXZ HAJ1 CAJ . . -YXZ HAJ2 CAJ . . -YXZ CAF CAJ CAH . -YXZ HAF CAF . . -YXZ CAH CAF . . -YXZ NAV RU CBB . -YXZ CAK NAV CAG . -YXZ HAK CAK . . -YXZ CAG CAK CAI . -YXZ HAG CAG . . -YXZ CAI CAG CAM . -YXZ HAI CAI . . -YXZ CAM CAI HAM . -YXZ HAM CAM . . -YXZ CBB NAV NBF . -YXZ NBF CBB CAR . -YXZ CBA NBF CAL . -YXZ HBA CBA . . -YXZ CAL CBA HAL . -YXZ HAL CAL . . -YXZ CAR NBF CAP . -YXZ HAR1 CAR . . -YXZ HAR2 CAR . . -YXZ CAP CAR CAN . -YXZ HAP1 CAP . . -YXZ HAP2 CAP . . -YXZ CAN CAP CAO . -YXZ HAN1 CAN . . -YXZ HAN2 CAN . . -YXZ CAO CAN CAQ . -YXZ HAO1 CAO . . -YXZ HAO2 CAO . . -YXZ CAQ CAO NBE . -YXZ HAQ1 CAQ . . -YXZ HAQ2 CAQ . . -YXZ NBE CAQ HBE1 . -YXZ HBE2 NBE . . -YXZ HBE1 NBE . END -YXZ CAL CAH . ADD -YXZ NAU CBA . ADD -YXZ CBB CAM . ADD +YXZ CL n/a RU START +YXZ RU CL NAV . +YXZ NAU RU CAJ . +YXZ CAJ NAU CAF . +YXZ HAJ1 CAJ . . +YXZ HAJ2 CAJ . . +YXZ CAF CAJ CAH . +YXZ HAF CAF . . +YXZ CAH CAF . . +YXZ NAV RU CBB . +YXZ CAK NAV CAG . +YXZ HAK CAK . . +YXZ CAG CAK CAI . +YXZ HAG CAG . . +YXZ CAI CAG CAM . +YXZ HAI CAI . . +YXZ CAM CAI HAM . +YXZ HAM CAM . . +YXZ CBB NAV NBF . +YXZ NBF CBB CAR . +YXZ CBA NBF CAL . +YXZ HBA CBA . . +YXZ CAL CBA HAL . +YXZ HAL CAL . . +YXZ CAR NBF CAP . +YXZ HAR1 CAR . . +YXZ HAR2 CAR . . +YXZ CAP CAR CAN . +YXZ HAP1 CAP . . +YXZ HAP2 CAP . . +YXZ CAN CAP CAO . +YXZ HAN1 CAN . . +YXZ HAN2 CAN . . +YXZ CAO CAN CAQ . +YXZ HAO1 CAO . . +YXZ HAO2 CAO . . +YXZ CAQ CAO NBE . +YXZ HAQ1 CAQ . . +YXZ HAQ2 CAQ . . +YXZ NBE CAQ HBE1 . +YXZ HBE2 NBE . . +YXZ HBE1 NBE . END +YXZ CAL CAH . ADD +YXZ NAU CBA . ADD +YXZ CBB CAM . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +YXZ CL Cl +YXZ CAL C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(H){1|C<3>,1|H<1>} +YXZ CAH C[6a](C[6a]C[6a]H)2(H){1|H<1>,1|N<2>,1|N<3>} +YXZ CAF C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +YXZ CAJ C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +YXZ NAU N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<3>,2|H<1>} +YXZ CBA C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[6a]C){1|C<3>,2|H<1>} +YXZ NBF N(C[6a]C[6a]N[6a])2(CCHH) +YXZ CBB C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[6a]C){1|C<3>,2|H<1>} +YXZ CAM C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(H){1|C<3>,1|H<1>} +YXZ CAI C[6a](C[6a]C[6a]H)2(H){1|H<1>,1|N<2>,1|N<3>} +YXZ CAG C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +YXZ CAK C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +YXZ NAV N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<3>,2|H<1>} +YXZ CAR C(NC[6a]2)(CCHH)(H)2 +YXZ CAP C(CCHH)(CHHN)(H)2 +YXZ CAN C(CCHH)2(H)2 +YXZ CAO C(CCHH)(CHHN)(H)2 +YXZ CAQ C(CCHH)(NHH)(H)2 +YXZ NBE N(CCHH)(H)2 +YXZ H1 H(C[6a]C[6a]2) +YXZ H2 H(C[6a]C[6a]2) +YXZ H3 H(C[6a]C[6a]2) +YXZ H4 H(C[6a]C[6a]N[6a]) +YXZ H5 H(C[6a]C[6a]2) +YXZ H6 H(C[6a]C[6a]2) +YXZ H7 H(C[6a]C[6a]2) +YXZ H8 H(C[6a]C[6a]N[6a]) +YXZ H9 H(CCHN) +YXZ H20 H(CCHN) +YXZ H10 H(CCCH) +YXZ H21 H(CCCH) +YXZ H11 H(CCCH) +YXZ H12 H(CCCH) +YXZ H13 H(CCCH) +YXZ H14 H(CCCH) +YXZ H15 H(CCHN) +YXZ H16 H(CCHN) +YXZ H17 H(NCH) +YXZ H18 H(NCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -YXZ RU CL single 2.338 0.020 2.338 0.020 -YXZ CAL CAH aromatic 1.255 0.020 1.255 0.020 -YXZ CAL CBA single 1.510 0.020 1.510 0.020 -YXZ CAH CAF double 1.255 0.020 1.255 0.020 -YXZ CAF CAJ single 1.510 0.020 1.510 0.020 -YXZ CAJ NAU single 1.469 0.020 1.469 0.020 -YXZ NAU CBA single 1.469 0.020 1.469 0.020 -YXZ NAU RU single 2.308 0.020 2.308 0.020 -YXZ CBA NBF single 1.455 0.020 1.455 0.020 -YXZ NBF CBB single 1.400 0.020 1.400 0.020 -YXZ CAR NBF single 1.455 0.020 1.455 0.020 -YXZ CBB CAM aromatic 1.390 0.020 1.390 0.020 -YXZ CBB NAV single 1.410 0.020 1.410 0.020 -YXZ CAM CAI aromatic 1.390 0.020 1.390 0.020 -YXZ CAI CAG aromatic 1.390 0.020 1.390 0.020 -YXZ CAG CAK aromatic 1.390 0.020 1.390 0.020 -YXZ CAK NAV single 1.337 0.020 1.337 0.020 -YXZ NAV RU single 2.212 0.020 2.212 0.020 -YXZ CAP CAR single 1.524 0.020 1.524 0.020 -YXZ CAN CAP single 1.524 0.020 1.524 0.020 -YXZ CAO CAN single 1.524 0.020 1.524 0.020 -YXZ CAQ CAO single 1.524 0.020 1.524 0.020 -YXZ NBE CAQ single 1.472 0.020 1.472 0.020 -YXZ HAL CAL single 1.082 0.013 0.975 0.010 -YXZ HAF CAF single 1.082 0.013 0.975 0.010 -YXZ HAJ1 CAJ single 1.089 0.010 0.989 0.005 -YXZ HAJ2 CAJ single 1.089 0.010 0.989 0.005 -YXZ HBA CBA single 1.089 0.010 0.989 0.005 -YXZ HAM CAM single 1.082 0.013 0.975 0.010 -YXZ HAI CAI single 1.082 0.013 0.975 0.010 -YXZ HAG CAG single 1.082 0.013 0.975 0.010 -YXZ HAK CAK single 1.082 0.013 0.975 0.010 -YXZ HAR1 CAR single 1.089 0.010 0.989 0.005 -YXZ HAR2 CAR single 1.089 0.010 0.989 0.005 -YXZ HAP1 CAP single 1.089 0.010 0.989 0.005 -YXZ HAP2 CAP single 1.089 0.010 0.989 0.005 -YXZ HAN1 CAN single 1.089 0.010 0.989 0.005 -YXZ HAN2 CAN single 1.089 0.010 0.989 0.005 -YXZ HAO1 CAO single 1.089 0.010 0.989 0.005 -YXZ HAO2 CAO single 1.089 0.010 0.989 0.005 -YXZ HAQ1 CAQ single 1.089 0.010 0.989 0.005 -YXZ HAQ2 CAQ single 1.089 0.010 0.989 0.005 -YXZ HBE1 NBE single 1.036 0.016 0.914 0.007 -YXZ HBE2 NBE single 1.036 0.016 0.914 0.007 +YXZ NAU RU SINGLE n 2.09 0.09 2.09 0.09 +YXZ RU NAV SINGLE n 2.09 0.09 2.09 0.09 +YXZ RU CL SINGLE n 2.41 0.05 2.41 0.05 +YXZ CAH CAF SINGLE y 1.379 0.0142 1.379 0.0142 +YXZ CAF CAJ DOUBLE y 1.373 0.0197 1.373 0.0197 +YXZ CAL CAH DOUBLE y 1.374 0.0115 1.374 0.0115 +YXZ CAJ NAU SINGLE y 1.343 0.0110 1.343 0.0110 +YXZ CAL CBA SINGLE y 1.405 0.0136 1.405 0.0136 +YXZ NAU CBA DOUBLE y 1.344 0.0147 1.344 0.0147 +YXZ CBA NBF SINGLE n 1.398 0.0200 1.398 0.0200 +YXZ NBF CBB SINGLE n 1.398 0.0200 1.398 0.0200 +YXZ NBF CAR SINGLE n 1.466 0.0105 1.466 0.0105 +YXZ CBB NAV SINGLE y 1.344 0.0147 1.344 0.0147 +YXZ CBB CAM DOUBLE y 1.405 0.0136 1.405 0.0136 +YXZ CAK NAV DOUBLE y 1.343 0.0110 1.343 0.0110 +YXZ CAR CAP SINGLE n 1.529 0.0100 1.529 0.0100 +YXZ CAP CAN SINGLE n 1.525 0.0102 1.525 0.0102 +YXZ CAM CAI SINGLE y 1.374 0.0115 1.374 0.0115 +YXZ CAG CAK SINGLE y 1.373 0.0197 1.373 0.0197 +YXZ CAN CAO SINGLE n 1.524 0.0122 1.524 0.0122 +YXZ CAO CAQ SINGLE n 1.513 0.0142 1.513 0.0142 +YXZ CAI CAG DOUBLE y 1.379 0.0142 1.379 0.0142 +YXZ CAQ NBE SINGLE n 1.467 0.0200 1.467 0.0200 +YXZ CAL H1 SINGLE n 1.085 0.0150 0.942 0.0200 +YXZ CAH H2 SINGLE n 1.085 0.0150 0.944 0.0187 +YXZ CAF H3 SINGLE n 1.085 0.0150 0.943 0.0187 +YXZ CAJ H4 SINGLE n 1.085 0.0150 0.943 0.0175 +YXZ CAM H5 SINGLE n 1.085 0.0150 0.942 0.0200 +YXZ CAI H6 SINGLE n 1.085 0.0150 0.944 0.0187 +YXZ CAG H7 SINGLE n 1.085 0.0150 0.943 0.0187 +YXZ CAK H8 SINGLE n 1.085 0.0150 0.943 0.0175 +YXZ CAR H9 SINGLE n 1.092 0.0100 0.988 0.0100 +YXZ CAR H20 SINGLE n 1.092 0.0100 0.988 0.0100 +YXZ CAP H10 SINGLE n 1.092 0.0100 0.982 0.0161 +YXZ CAP H21 SINGLE n 1.092 0.0100 0.982 0.0161 +YXZ CAN H11 SINGLE n 1.092 0.0100 0.982 0.0163 +YXZ CAN H12 SINGLE n 1.092 0.0100 0.982 0.0163 +YXZ CAO H13 SINGLE n 1.092 0.0100 0.982 0.0163 +YXZ CAO H14 SINGLE n 1.092 0.0100 0.982 0.0163 +YXZ CAQ H15 SINGLE n 1.092 0.0100 0.983 0.0200 +YXZ CAQ H16 SINGLE n 1.092 0.0100 0.983 0.0200 +YXZ NBE H17 SINGLE n 1.018 0.0520 0.881 0.0200 +YXZ NBE H18 SINGLE n 1.018 0.0520 0.881 0.0200 loop_ _chem_comp_angle.comp_id @@ -175,85 +220,81 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -YXZ CL RU NAU 151.492 3.000 -YXZ CL RU NAV 95.607 3.000 -YXZ NAU RU NAV 82.774 3.000 -YXZ RU NAU CAJ 109.500 3.000 -YXZ RU NAU CBA 109.500 3.000 -YXZ CAJ NAU CBA 109.470 3.000 -YXZ NAU CAJ HAJ1 109.470 3.000 -YXZ NAU CAJ HAJ2 109.470 3.000 -YXZ NAU CAJ CAF 109.500 3.000 -YXZ HAJ1 CAJ HAJ2 107.900 3.000 -YXZ HAJ1 CAJ CAF 109.470 3.000 -YXZ HAJ2 CAJ CAF 109.470 3.000 -YXZ CAJ CAF HAF 120.000 3.000 -YXZ CAJ CAF CAH 120.000 3.000 -YXZ HAF CAF CAH 120.000 3.000 -YXZ CAF CAH CAL 180.000 3.000 -YXZ RU NAV CAK 120.000 3.000 -YXZ RU NAV CBB 120.000 3.000 -YXZ CAK NAV CBB 120.000 3.000 -YXZ NAV CAK HAK 120.000 3.000 -YXZ NAV CAK CAG 120.000 3.000 -YXZ HAK CAK CAG 120.000 3.000 -YXZ CAK CAG HAG 120.000 3.000 -YXZ CAK CAG CAI 120.000 3.000 -YXZ HAG CAG CAI 120.000 3.000 -YXZ CAG CAI HAI 120.000 3.000 -YXZ CAG CAI CAM 120.000 3.000 -YXZ HAI CAI CAM 120.000 3.000 -YXZ CAI CAM HAM 120.000 3.000 -YXZ CAI CAM CBB 120.000 3.000 -YXZ HAM CAM CBB 120.000 3.000 -YXZ NAV CBB NBF 120.000 3.000 -YXZ NAV CBB CAM 120.000 3.000 -YXZ NBF CBB CAM 120.000 3.000 -YXZ CBB NBF CBA 120.000 3.000 -YXZ CBB NBF CAR 120.000 3.000 -YXZ CBA NBF CAR 112.000 3.000 -YXZ NBF CBA HBA 109.470 3.000 -YXZ NBF CBA CAL 111.600 3.000 -YXZ NBF CBA NAU 109.500 3.000 -YXZ HBA CBA CAL 108.810 3.000 -YXZ HBA CBA NAU 109.500 3.000 -YXZ CAL CBA NAU 109.500 3.000 -YXZ CBA CAL HAL 120.000 3.000 -YXZ CBA CAL CAH 120.000 3.000 -YXZ HAL CAL CAH 120.000 3.000 -YXZ NBF CAR HAR1 109.470 3.000 -YXZ NBF CAR HAR2 109.470 3.000 -YXZ NBF CAR CAP 105.000 3.000 -YXZ HAR1 CAR HAR2 107.900 3.000 -YXZ HAR1 CAR CAP 109.470 3.000 -YXZ HAR2 CAR CAP 109.470 3.000 -YXZ CAR CAP HAP1 109.470 3.000 -YXZ CAR CAP HAP2 109.470 3.000 -YXZ CAR CAP CAN 111.000 3.000 -YXZ HAP1 CAP HAP2 107.900 3.000 -YXZ HAP1 CAP CAN 109.470 3.000 -YXZ HAP2 CAP CAN 109.470 3.000 -YXZ CAP CAN HAN1 109.470 3.000 -YXZ CAP CAN HAN2 109.470 3.000 -YXZ CAP CAN CAO 111.000 3.000 -YXZ HAN1 CAN HAN2 107.900 3.000 -YXZ HAN1 CAN CAO 109.470 3.000 -YXZ HAN2 CAN CAO 109.470 3.000 -YXZ CAN CAO HAO1 109.470 3.000 -YXZ CAN CAO HAO2 109.470 3.000 -YXZ CAN CAO CAQ 111.000 3.000 -YXZ HAO1 CAO HAO2 107.900 3.000 -YXZ HAO1 CAO CAQ 109.470 3.000 -YXZ HAO2 CAO CAQ 109.470 3.000 -YXZ CAO CAQ HAQ1 109.470 3.000 -YXZ CAO CAQ HAQ2 109.470 3.000 -YXZ CAO CAQ NBE 109.500 3.000 -YXZ HAQ1 CAQ HAQ2 107.900 3.000 -YXZ HAQ1 CAQ NBE 109.500 3.000 -YXZ HAQ2 CAQ NBE 109.500 3.000 -YXZ CAQ NBE HBE2 109.500 3.000 -YXZ CAQ NBE HBE1 109.500 3.000 -YXZ HBE2 NBE HBE1 109.500 3.000 +YXZ RU NAU CAJ 121.1755 5.0 +YXZ RU NAU CBA 121.1755 5.0 +YXZ RU NAV CBB 121.1755 5.0 +YXZ RU NAV CAK 121.1755 5.0 +YXZ CAH CAL CBA 117.550 1.50 +YXZ CAH CAL H1 121.210 1.50 +YXZ CBA CAL H1 121.240 1.50 +YXZ CAF CAH CAL 119.739 1.50 +YXZ CAF CAH H2 120.410 1.50 +YXZ CAL CAH H2 119.846 1.50 +YXZ CAH CAF CAJ 118.344 1.50 +YXZ CAH CAF H3 120.895 1.50 +YXZ CAJ CAF H3 120.760 1.50 +YXZ CAF CAJ NAU 123.737 1.50 +YXZ CAF CAJ H4 118.470 1.50 +YXZ NAU CAJ H4 117.784 1.50 +YXZ CAJ NAU CBA 117.649 2.11 +YXZ CAL CBA NAU 122.996 1.50 +YXZ CAL CBA NBF 121.372 1.50 +YXZ NAU CBA NBF 115.632 1.50 +YXZ CBA NBF CBB 119.702 3.00 +YXZ CBA NBF CAR 120.149 2.26 +YXZ CBB NBF CAR 120.149 2.26 +YXZ NBF CBB NAV 115.632 1.50 +YXZ NBF CBB CAM 121.372 1.50 +YXZ NAV CBB CAM 122.996 1.50 +YXZ CBB CAM CAI 117.550 1.50 +YXZ CBB CAM H5 121.240 1.50 +YXZ CAI CAM H5 121.210 1.50 +YXZ CAM CAI CAG 119.739 1.50 +YXZ CAM CAI H6 119.846 1.50 +YXZ CAG CAI H6 120.410 1.50 +YXZ CAK CAG CAI 118.344 1.50 +YXZ CAK CAG H7 120.760 1.50 +YXZ CAI CAG H7 120.895 1.50 +YXZ NAV CAK CAG 123.737 1.50 +YXZ NAV CAK H8 117.784 1.50 +YXZ CAG CAK H8 118.470 1.50 +YXZ CBB NAV CAK 117.649 2.11 +YXZ NBF CAR CAP 112.732 1.50 +YXZ NBF CAR H9 108.990 1.50 +YXZ NBF CAR H20 108.990 1.50 +YXZ CAP CAR H9 108.953 1.50 +YXZ CAP CAR H20 108.953 1.50 +YXZ H9 CAR H20 107.766 1.50 +YXZ CAR CAP CAN 113.054 3.00 +YXZ CAR CAP H10 109.196 1.50 +YXZ CAR CAP H21 109.196 1.50 +YXZ CAN CAP H10 108.993 1.92 +YXZ CAN CAP H21 108.993 1.92 +YXZ H10 CAP H21 107.958 2.23 +YXZ CAP CAN CAO 113.616 3.00 +YXZ CAP CAN H11 108.819 1.50 +YXZ CAP CAN H12 108.819 1.50 +YXZ CAO CAN H11 108.819 1.50 +YXZ CAO CAN H12 108.819 1.50 +YXZ H11 CAN H12 107.566 1.82 +YXZ CAN CAO CAQ 113.406 1.50 +YXZ CAN CAO H13 108.993 1.92 +YXZ CAN CAO H14 108.993 1.92 +YXZ CAQ CAO H13 108.846 1.54 +YXZ CAQ CAO H14 108.846 1.54 +YXZ H13 CAO H14 107.958 2.23 +YXZ CAO CAQ NBE 114.066 3.00 +YXZ CAO CAQ H15 109.277 3.00 +YXZ CAO CAQ H16 109.277 3.00 +YXZ NBE CAQ H15 108.448 3.00 +YXZ NBE CAQ H16 108.448 3.00 +YXZ H15 CAQ H16 107.705 3.00 +YXZ CAQ NBE H17 109.340 3.00 +YXZ CAQ NBE H18 109.340 3.00 +YXZ H17 NBE H18 108.079 3.00 +YXZ NAU RU CL 180.0 5.0 +YXZ NAU RU NAV 90.0 5.0 +YXZ CL RU NAV 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -265,72 +306,92 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -YXZ var_1 CL RU NAU CAJ 128.060 20.000 3 -YXZ var_2 RU NAU CBA NBF -0.298 20.000 3 -YXZ var_3 RU NAU CAJ CAF -179.897 20.000 3 -YXZ var_4 NAU CAJ CAF CAH -0.189 20.000 3 -YXZ var_5 CAJ CAF CAH CAL 0.034 20.000 3 -YXZ var_6 CL RU NAV CBB 115.246 20.000 3 -YXZ CONST_1 RU NAV CAK CAG 0.000 0.000 0 -YXZ CONST_2 NAV CAK CAG CAI 0.000 0.000 0 -YXZ CONST_3 CAK CAG CAI CAM 0.000 0.000 0 -YXZ CONST_4 CAG CAI CAM CBB 0.000 0.000 0 -YXZ CONST_5 RU NAV CBB NBF 0.000 0.000 0 -YXZ CONST_6 NAV CBB CAM CAI 0.000 0.000 0 -YXZ var_7 NAV CBB NBF CAR -111.315 20.000 3 -YXZ var_8 CBB NBF CBA CAL 0.000 20.000 3 -YXZ var_9 NBF CBA CAL CAH -179.857 20.000 3 -YXZ var_10 CBA CAL CAH CAF 0.187 20.000 3 -YXZ var_11 CBB NBF CAR CAP -103.182 20.000 3 -YXZ var_12 NBF CAR CAP CAN 180.000 20.000 3 -YXZ var_13 CAR CAP CAN CAO 180.000 20.000 3 -YXZ var_14 CAP CAN CAO CAQ 180.000 20.000 3 -YXZ var_15 CAN CAO CAQ NBE 180.000 20.000 3 -YXZ var_16 CAO CAQ NBE HBE1 180.000 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -YXZ chir_01 NAU CAJ CBA RU positiv . . . . . -YXZ chir_02 CBA CAL NAU NBF positiv . . . . . -YXZ chir_03 RU NAV . CL cross5 . NAU . . . +YXZ const_0 CAK CAG CAI CAM 0.000 0.0 1 +YXZ const_1 CAI CAG CAK NAV 0.000 0.0 1 +YXZ const_2 CAG CAK NAV CBB 0.000 0.0 1 +YXZ sp3_sp3_1 CAN CAP CAR NBF 180.000 10.0 3 +YXZ sp3_sp3_2 CAO CAN CAP CAR 180.000 10.0 3 +YXZ sp3_sp3_3 CAP CAN CAO CAQ 180.000 10.0 3 +YXZ sp3_sp3_4 CAN CAO CAQ NBE 180.000 10.0 3 +YXZ sp3_sp3_5 CAO CAQ NBE H17 180.000 10.0 3 +YXZ const_3 CAF CAH CAL CBA 0.000 0.0 1 +YXZ const_4 CAH CAL CBA NBF 180.000 0.0 1 +YXZ const_5 CAJ CAF CAH CAL 0.000 0.0 1 +YXZ const_6 CAH CAF CAJ NAU 0.000 0.0 1 +YXZ const_7 CAF CAJ NAU CBA 0.000 0.0 1 +YXZ const_8 NBF CBA NAU CAJ 180.000 0.0 1 +YXZ sp2_sp2_1 CAL CBA NBF CAR 180.000 5.0 2 +YXZ sp2_sp3_1 CBA NBF CAR CAP 120.000 20.0 6 +YXZ sp2_sp2_2 NAV CBB NBF CAR 0.000 5.0 2 +YXZ const_9 NBF CBB NAV CAK 180.000 0.0 1 +YXZ const_10 CAI CAM CBB NBF 180.000 0.0 1 +YXZ const_11 CAG CAI CAM CBB 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -YXZ plan-1 CAL 0.020 -YXZ plan-1 CAH 0.020 -YXZ plan-1 CBA 0.020 -YXZ plan-1 HAL 0.020 +YXZ plan-4 RU 0.060 +YXZ plan-4 NAU 0.060 +YXZ plan-4 CAJ 0.060 +YXZ plan-4 CBA 0.060 +YXZ plan-5 RU 0.060 +YXZ plan-5 NAV 0.060 +YXZ plan-5 CBB 0.060 +YXZ plan-5 CAK 0.060 +YXZ plan-1 CAG 0.020 +YXZ plan-1 CAI 0.020 +YXZ plan-1 CAK 0.020 +YXZ plan-1 CAM 0.020 +YXZ plan-1 CBB 0.020 +YXZ plan-1 H5 0.020 +YXZ plan-1 H6 0.020 +YXZ plan-1 H7 0.020 +YXZ plan-1 H8 0.020 +YXZ plan-1 NAV 0.020 +YXZ plan-1 NBF 0.020 YXZ plan-2 CAF 0.020 YXZ plan-2 CAH 0.020 YXZ plan-2 CAJ 0.020 -YXZ plan-2 HAF 0.020 -YXZ plan-3 NBF 0.020 +YXZ plan-2 CAL 0.020 +YXZ plan-2 CBA 0.020 +YXZ plan-2 H1 0.020 +YXZ plan-2 H2 0.020 +YXZ plan-2 H3 0.020 +YXZ plan-2 H4 0.020 +YXZ plan-2 NAU 0.020 +YXZ plan-2 NBF 0.020 +YXZ plan-3 CAR 0.020 YXZ plan-3 CBA 0.020 YXZ plan-3 CBB 0.020 -YXZ plan-3 CAR 0.020 -YXZ plan-4 CBB 0.020 -YXZ plan-4 NBF 0.020 -YXZ plan-4 CAM 0.020 -YXZ plan-4 NAV 0.020 -YXZ plan-4 CAI 0.020 -YXZ plan-4 CAG 0.020 -YXZ plan-4 CAK 0.020 -YXZ plan-4 HAM 0.020 -YXZ plan-4 HAI 0.020 -YXZ plan-4 HAG 0.020 -YXZ plan-4 HAK 0.020 -YXZ plan-4 RU 0.020 +YXZ plan-3 NBF 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +YXZ ring-1 CBB YES +YXZ ring-1 CAM YES +YXZ ring-1 CAI YES +YXZ ring-1 CAG YES +YXZ ring-1 CAK YES +YXZ ring-1 NAV YES +YXZ ring-2 CAL YES +YXZ ring-2 CAH YES +YXZ ring-2 CAF YES +YXZ ring-2 CAJ YES +YXZ ring-2 NAU YES +YXZ ring-2 CBA YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +YXZ acedrg 311 'dictionary generator' +YXZ 'acedrg_database' 12 'data source' +YXZ rdkit 2019.09.1 'Chemoinformatics tool' +YXZ servalcat 0.4.93 'optimization tool' +YXZ metalCoord 0.1.63 'metal coordination analysis' diff --git a/z/ZEM.cif b/z/ZEM.cif index 9a1a01860..f7646ec80 100644 --- a/z/ZEM.cif +++ b/z/ZEM.cif @@ -7,92 +7,93 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ZEM ZEM '20-OXO-PROTOPORPHYRIN IX CONTAINING ' NON-POLYMER 74 44 . +ZEM ZEM "20-OXO-PROTOPORPHYRIN IX CONTAINING ZN(II)" NON-POLYMER 73 43 . data_comp_ZEM loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ZEM O2D O OC -0.500 0.000 0.000 0.000 -ZEM CGD C C 0.000 1.031 0.704 0.079 -ZEM O1D O OC -0.500 2.079 0.309 0.637 -ZEM CBD C CH2 0.000 1.026 2.098 -0.528 -ZEM HBD1 H H 0.000 1.683 2.077 -1.400 -ZEM HBD2 H H 0.000 1.436 2.782 0.218 -ZEM CAD C CH2 0.000 -0.364 2.571 -0.947 -ZEM HAD1 H H 0.000 -1.029 2.509 -0.082 -ZEM HAD2 H H 0.000 -0.734 1.913 -1.736 -ZEM C3D C CR5 0.000 -0.322 4.016 -1.461 -ZEM C4D C CR5 0.000 -0.360 5.210 -0.651 -ZEM CHA C C1 0.000 -0.342 5.240 0.737 -ZEM HHA H H 0.000 -0.125 4.314 1.242 -ZEM C2D C CR5 0.000 -0.282 4.421 -2.753 -ZEM CMD C CH3 0.000 -0.318 3.524 -3.986 -ZEM HMD3 H H 0.000 -1.208 3.704 -4.533 -ZEM HMD2 H H 0.000 0.520 3.731 -4.603 -ZEM HMD1 H H 0.000 -0.290 2.507 -3.689 -ZEM C1D C CR5 0.000 -0.304 5.867 -2.744 -ZEM ND N NR5 0.000 -0.563 6.303 -1.464 -ZEM CHD C C1 0.000 -0.234 6.681 -3.871 -ZEM HHD H H 0.000 0.029 6.212 -4.804 -ZEM C4C C CR5 0.000 -0.477 8.054 -3.891 -ZEM NC N NR5 0.000 -0.857 8.798 -2.792 -ZEM ZN ZN ZN 0.000 -1.114 8.182 -0.875 -ZEM C3C C CR5 0.000 -0.376 8.908 -5.053 -ZEM CAC C C1 0.000 0.069 8.494 -6.323 -ZEM HAC H H 0.000 0.850 7.752 -6.339 -ZEM CBC C C2 0.000 -0.411 8.956 -7.612 -ZEM HBC2 H H 0.000 -0.005 8.576 -8.567 -ZEM HBC1 H H 0.000 -1.209 9.714 -7.710 -ZEM C2C C CR5 0.000 -0.766 10.151 -4.665 -ZEM CMC C CH3 0.000 -0.887 11.413 -5.528 -ZEM HMC3 H H 0.000 -1.882 11.781 -5.488 -ZEM HMC2 H H 0.000 -0.225 12.160 -5.168 -ZEM HMC1 H H 0.000 -0.641 11.185 -6.535 -ZEM C1C C CR5 0.000 -1.028 10.092 -3.244 -ZEM CHC C C1 0.000 -1.361 11.190 -2.449 -ZEM HHC H H 0.000 -1.485 12.132 -2.957 -ZEM C4B C CR5 0.000 -1.551 11.195 -1.067 -ZEM NB N NR5 0.000 -1.425 10.097 -0.244 -ZEM C3B C CR5 0.000 -1.931 12.348 -0.281 -ZEM CAB C C1 0.000 -2.330 13.593 -0.802 -ZEM HAB H H 0.000 -1.783 13.970 -1.651 -ZEM CBB C C2 0.000 -3.413 14.412 -0.295 -ZEM HBB2 H H 0.000 -3.681 15.384 -0.746 -ZEM HBB1 H H 0.000 -4.029 14.108 0.570 -ZEM C2B C CR5 0.000 -1.835 11.986 1.023 -ZEM CMB C CH3 0.000 -2.088 12.902 2.227 -ZEM HMB3 H H 0.000 -2.886 12.516 2.811 -ZEM HMB2 H H 0.000 -1.214 12.958 2.827 -ZEM HMB1 H H 0.000 -2.342 13.875 1.890 -ZEM C1B C CR5 0.000 -1.465 10.580 1.050 -ZEM CHB C C 0.000 -1.254 9.802 2.203 -ZEM OZ O OH1 0.000 -1.320 10.433 3.400 -ZEM HZ H H 0.000 -1.159 9.798 4.114 -ZEM C4A C CR5 0.000 -0.989 8.422 2.211 -ZEM NA N NR5 0.000 -0.886 7.625 1.086 -ZEM C3A C CR5 0.000 -0.875 7.588 3.393 -ZEM CMA C CH3 0.000 -1.024 7.947 4.871 -ZEM HMA3 H H 0.000 -0.304 8.680 5.135 -ZEM HMA2 H H 0.000 -1.996 8.331 5.050 -ZEM HMA1 H H 0.000 -0.875 7.081 5.466 -ZEM C2A C CR5 0.000 -0.637 6.325 2.972 -ZEM C1A C CR5 0.000 -0.579 6.354 1.535 -ZEM CAA C CH2 0.000 -0.500 5.073 3.829 -ZEM HAA1 H H 0.000 -1.002 4.262 3.298 -ZEM HAA2 H H 0.000 -1.019 5.267 4.770 -ZEM CBA C CH2 0.000 0.938 4.680 4.113 -ZEM HBA1 H H 0.000 1.409 5.491 4.672 -ZEM HBA2 H H 0.000 1.452 4.552 3.158 -ZEM CGA C C 0.000 1.027 3.399 4.911 -ZEM O1A O OC -0.500 0.383 3.324 5.981 -ZEM O2A O OC -0.500 1.739 2.469 4.470 +ZEM ZN ZN ZN ZN 2.00 14.569 24.118 42.574 +ZEM NA NA N NRD5 -1 12.703 23.458 43.366 +ZEM NB NB N NRD5 1 13.594 25.797 41.689 +ZEM NC NC N NRD5 -1 16.291 24.506 41.385 +ZEM ND ND N NRD5 1 15.399 22.210 43.002 +ZEM C1A C1A C CR5 0 12.431 22.199 43.800 +ZEM CHA CHA C C1 0 13.409 21.207 43.966 +ZEM C4D C4D C CR5 0 14.772 21.193 43.642 +ZEM C1B C1B C CR5 0 12.330 26.301 41.991 +ZEM CHB CHB C C 0 11.443 25.588 42.950 +ZEM OZ OZ O OH1 0 10.448 26.349 43.406 +ZEM C4A C4A C CR5 0 11.498 24.158 43.373 +ZEM C1C C1C C CR5 0 16.478 25.564 40.564 +ZEM CHC CHC C C1 0 15.467 26.484 40.252 +ZEM C4B C4B C CR5 0 14.162 26.676 40.774 +ZEM C1D C1D C CR5 0 16.705 21.855 42.874 +ZEM CHD CHD C C1 0 17.660 22.657 42.231 +ZEM C4C C4C C CR5 0 17.513 23.848 41.479 +ZEM C2A C2A C CR5 0 11.066 22.061 43.989 +ZEM CAA CAA C CH2 0 10.372 20.803 44.450 +ZEM C3A C3A C CR5 0 10.475 23.266 43.718 +ZEM CMA CMA C CH3 0 8.996 23.541 43.812 +ZEM CBA CBA C CH2 0 10.331 20.662 45.970 +ZEM CGA CGA C C 0 9.694 19.372 46.477 +ZEM O1A O1A O O 0 8.449 19.328 46.564 +ZEM O2A O2A O OC -1 10.450 18.425 46.781 +ZEM C2B C2B C CR5 0 12.114 27.474 41.254 +ZEM CMB CMB C CH3 0 10.885 28.343 41.254 +ZEM C3B C3B C CR5 0 13.277 27.707 40.461 +ZEM CAB CAB C C1 0 13.614 28.830 39.528 +ZEM CBB CBB C C2 0 12.921 29.744 38.884 +ZEM C2C C2C C CR5 0 17.808 25.611 40.144 +ZEM CMC CMC C CH3 0 18.421 26.647 39.240 +ZEM C3C C3C C CR5 0 18.477 24.487 40.699 +ZEM CAC CAC C C1 0 19.903 24.050 40.585 +ZEM CBC CBC C C2 0 20.911 24.369 39.802 +ZEM C2D C2D C CR5 0 16.896 20.612 43.430 +ZEM CMD CMD C CH3 0 18.188 19.837 43.495 +ZEM C3D C3D C CR5 0 15.688 20.193 43.912 +ZEM CAD CAD C CH2 0 15.408 18.893 44.624 +ZEM CBD CBD C CH2 0 15.516 18.995 46.143 +ZEM CGD CGD C C 0 15.085 17.742 46.898 +ZEM O1D O1D O O 0 13.917 17.695 47.337 +ZEM O2D O2D O OC -1 15.922 16.826 47.038 +ZEM HHA HHA H H 0 13.101 20.421 44.393 +ZEM HZ HZ H H 0 10.061 26.039 44.128 +ZEM HHC HHC H H 0 15.675 27.043 39.520 +ZEM HHD HHD H H 0 18.555 22.373 42.343 +ZEM HAA1 HAA1 H H 0 10.829 20.019 44.074 +ZEM HAA2 HAA2 H H 0 9.454 20.776 44.105 +ZEM HMA1 HMA1 H H 0 8.493 22.787 43.464 +ZEM HMA2 HMA2 H H 0 8.775 24.325 43.287 +ZEM HMA3 HMA3 H H 0 8.750 23.693 44.739 +ZEM HBA1 HBA1 H H 0 9.834 21.425 46.345 +ZEM HBA2 HBA2 H H 0 11.252 20.712 46.317 +ZEM HMB1 HMB1 H H 0 11.127 29.257 41.040 +ZEM HMB2 HMB2 H H 0 10.471 28.337 42.129 +ZEM HMB3 HMB3 H H 0 10.253 28.014 40.595 +ZEM HAB HAB H H 0 14.537 28.959 39.379 +ZEM HBB1 HBB1 H H 0 13.371 30.402 38.380 +ZEM HBB2 HBB2 H H 0 11.980 29.725 38.895 +ZEM HMC1 HMC1 H H 0 19.350 26.783 39.483 +ZEM HMC2 HMC2 H H 0 17.951 27.490 39.331 +ZEM HMC3 HMC3 H H 0 18.369 26.347 38.318 +ZEM HAC HAC H H 0 20.175 23.408 41.222 +ZEM HBC1 HBC1 H H 0 21.756 23.975 39.944 +ZEM HBC2 HBC2 H H 0 20.788 24.964 39.083 +ZEM HMD1 HMD1 H H 0 18.206 19.283 44.291 +ZEM HMD2 HMD2 H H 0 18.941 20.447 43.529 +ZEM HMD3 HMD3 H H 0 18.268 19.272 42.709 +ZEM HAD1 HAD1 H H 0 16.028 18.200 44.309 +ZEM HAD2 HAD2 H H 0 14.506 18.581 44.393 +ZEM HBD1 HBD1 H H 0 14.963 19.751 46.449 +ZEM HBD2 HBD2 H H 0 16.450 19.198 46.380 loop_ _chem_comp_tree.comp_id @@ -100,179 +101,258 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -ZEM O2D n/a CGD START -ZEM CGD O2D CBD . -ZEM O1D CGD . . -ZEM CBD CGD CAD . -ZEM HBD1 CBD . . -ZEM HBD2 CBD . . -ZEM CAD CBD C3D . -ZEM HAD1 CAD . . -ZEM HAD2 CAD . . -ZEM C3D CAD C2D . -ZEM C4D C3D CHA . -ZEM CHA C4D HHA . -ZEM HHA CHA . . -ZEM C2D C3D C1D . -ZEM CMD C2D HMD1 . -ZEM HMD3 CMD . . -ZEM HMD2 CMD . . -ZEM HMD1 CMD . . -ZEM C1D C2D CHD . -ZEM ND C1D . . -ZEM CHD C1D C4C . -ZEM HHD CHD . . -ZEM C4C CHD C3C . -ZEM NC C4C ZN . -ZEM ZN NC . . -ZEM C3C C4C C2C . -ZEM CAC C3C CBC . -ZEM HAC CAC . . -ZEM CBC CAC HBC1 . -ZEM HBC2 CBC . . -ZEM HBC1 CBC . . -ZEM C2C C3C C1C . -ZEM CMC C2C HMC1 . -ZEM HMC3 CMC . . -ZEM HMC2 CMC . . -ZEM HMC1 CMC . . -ZEM C1C C2C CHC . -ZEM CHC C1C C4B . -ZEM HHC CHC . . -ZEM C4B CHC C3B . -ZEM NB C4B . . -ZEM C3B C4B C2B . -ZEM CAB C3B CBB . -ZEM HAB CAB . . -ZEM CBB CAB HBB1 . -ZEM HBB2 CBB . . -ZEM HBB1 CBB . . -ZEM C2B C3B C1B . -ZEM CMB C2B HMB1 . -ZEM HMB3 CMB . . -ZEM HMB2 CMB . . -ZEM HMB1 CMB . . -ZEM C1B C2B CHB . -ZEM CHB C1B C4A . -ZEM OZ CHB HZ . -ZEM HZ OZ . . -ZEM C4A CHB C3A . -ZEM NA C4A . . -ZEM C3A C4A C2A . -ZEM CMA C3A HMA1 . -ZEM HMA3 CMA . . -ZEM HMA2 CMA . . -ZEM HMA1 CMA . . -ZEM C2A C3A CAA . -ZEM C1A C2A . . -ZEM CAA C2A CBA . -ZEM HAA1 CAA . . -ZEM HAA2 CAA . . -ZEM CBA CAA CGA . -ZEM HBA1 CBA . . -ZEM HBA2 CBA . . -ZEM CGA CBA O2A . -ZEM O1A CGA . . -ZEM O2A CGA . END -ZEM ZN NA . ADD -ZEM ZN NB . ADD -ZEM ZN ND . ADD -ZEM NA C1A . ADD -ZEM NB C1B . ADD -ZEM NC C1C . ADD -ZEM ND C4D . ADD -ZEM C1A CHA . ADD +ZEM O2D n/a CGD START +ZEM CGD O2D CBD . +ZEM O1D CGD . . +ZEM CBD CGD CAD . +ZEM HBD1 CBD . . +ZEM HBD2 CBD . . +ZEM CAD CBD C3D . +ZEM HAD1 CAD . . +ZEM HAD2 CAD . . +ZEM C3D CAD C2D . +ZEM C4D C3D CHA . +ZEM CHA C4D HHA . +ZEM HHA CHA . . +ZEM C2D C3D C1D . +ZEM CMD C2D HMD1 . +ZEM HMD3 CMD . . +ZEM HMD2 CMD . . +ZEM HMD1 CMD . . +ZEM C1D C2D CHD . +ZEM ND C1D . . +ZEM CHD C1D C4C . +ZEM HHD CHD . . +ZEM C4C CHD C3C . +ZEM NC C4C ZN . +ZEM ZN NC . . +ZEM C3C C4C C2C . +ZEM CAC C3C CBC . +ZEM HAC CAC . . +ZEM CBC CAC HBC1 . +ZEM HBC2 CBC . . +ZEM HBC1 CBC . . +ZEM C2C C3C C1C . +ZEM CMC C2C HMC1 . +ZEM HMC3 CMC . . +ZEM HMC2 CMC . . +ZEM HMC1 CMC . . +ZEM C1C C2C CHC . +ZEM CHC C1C C4B . +ZEM HHC CHC . . +ZEM C4B CHC C3B . +ZEM NB C4B . . +ZEM C3B C4B C2B . +ZEM CAB C3B CBB . +ZEM HAB CAB . . +ZEM CBB CAB HBB1 . +ZEM HBB2 CBB . . +ZEM HBB1 CBB . . +ZEM C2B C3B C1B . +ZEM CMB C2B HMB1 . +ZEM HMB3 CMB . . +ZEM HMB2 CMB . . +ZEM HMB1 CMB . . +ZEM C1B C2B CHB . +ZEM CHB C1B C4A . +ZEM OZ CHB HZ . +ZEM HZ OZ . . +ZEM C4A CHB C3A . +ZEM NA C4A . . +ZEM C3A C4A C2A . +ZEM CMA C3A HMA1 . +ZEM HMA3 CMA . . +ZEM HMA2 CMA . . +ZEM HMA1 CMA . . +ZEM C2A C3A CAA . +ZEM C1A C2A . . +ZEM CAA C2A CBA . +ZEM HAA1 CAA . . +ZEM HAA2 CAA . . +ZEM CBA CAA CGA . +ZEM HBA1 CBA . . +ZEM HBA2 CBA . . +ZEM CGA CBA O2A . +ZEM O1A CGA . . +ZEM O2A CGA . END +ZEM ZN NA . ADD +ZEM ZN NB . ADD +ZEM ZN ND . ADD +ZEM NA C1A . ADD +ZEM NB C1B . ADD +ZEM NC C1C . ADD +ZEM ND C4D . ADD +ZEM C1A CHA . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZEM NA N[5a](C[5a]C[5a]C)2{2|C<4>} +ZEM NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +ZEM NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +ZEM ND N[5a](C[5a]C[5a]C)2{2|C<4>} +ZEM C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ZEM CHA C(C[5a]C[5a]N[5a])2(H) +ZEM C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ZEM C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]O){2|C<3>} +ZEM CHB C(C[5a]C[5a]N[5a])2(OH) +ZEM OZ O(CC[5a]2)(H) +ZEM C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]O){1|C<3>,1|C<4>} +ZEM C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +ZEM CHC C(C[5a]C[5a]N[5a])2(H) +ZEM C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ZEM C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ZEM CHD C(C[5a]C[5a]N[5a])2(H) +ZEM C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ZEM C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +ZEM CAA C(C[5a]C[5a]2)(CCHH)(H)2 +ZEM C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +ZEM CMA C(C[5a]C[5a]2)(H)3 +ZEM CBA C(CC[5a]HH)(COO)(H)2 +ZEM CGA C(CCHH)(O)2 +ZEM O1A O(CCO) +ZEM O2A O(CCO) +ZEM C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +ZEM CMB C(C[5a]C[5a]2)(H)3 +ZEM C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +ZEM CAB C(C[5a]C[5a]2)(CHH)(H) +ZEM CBB C(CC[5a]H)(H)2 +ZEM C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +ZEM CMC C(C[5a]C[5a]2)(H)3 +ZEM C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +ZEM CAC C(C[5a]C[5a]2)(CHH)(H) +ZEM CBC C(CC[5a]H)(H)2 +ZEM C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +ZEM CMD C(C[5a]C[5a]2)(H)3 +ZEM C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +ZEM CAD C(C[5a]C[5a]2)(CCHH)(H)2 +ZEM CBD C(CC[5a]HH)(COO)(H)2 +ZEM CGD C(CCHH)(O)2 +ZEM O1D O(CCO) +ZEM O2D O(CCO) +ZEM HHA H(CC[5a]2) +ZEM HZ H(OC) +ZEM HHC H(CC[5a]2) +ZEM HHD H(CC[5a]2) +ZEM HAA1 H(CC[5a]CH) +ZEM HAA2 H(CC[5a]CH) +ZEM HMA1 H(CC[5a]HH) +ZEM HMA2 H(CC[5a]HH) +ZEM HMA3 H(CC[5a]HH) +ZEM HBA1 H(CCCH) +ZEM HBA2 H(CCCH) +ZEM HMB1 H(CC[5a]HH) +ZEM HMB2 H(CC[5a]HH) +ZEM HMB3 H(CC[5a]HH) +ZEM HAB H(CC[5a]C) +ZEM HBB1 H(CCH) +ZEM HBB2 H(CCH) +ZEM HMC1 H(CC[5a]HH) +ZEM HMC2 H(CC[5a]HH) +ZEM HMC3 H(CC[5a]HH) +ZEM HAC H(CC[5a]C) +ZEM HBC1 H(CCH) +ZEM HBC2 H(CCH) +ZEM HMD1 H(CC[5a]HH) +ZEM HMD2 H(CC[5a]HH) +ZEM HMD3 H(CC[5a]HH) +ZEM HAD1 H(CC[5a]CH) +ZEM HAD2 H(CC[5a]CH) +ZEM HBD1 H(CCCH) +ZEM HBD2 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ZEM ZN NA single 2.150 0.020 2.150 0.020 -ZEM ZN NB single 2.150 0.020 2.150 0.020 -ZEM ZN NC single 2.150 0.020 2.150 0.020 -ZEM ZN ND single 2.150 0.020 2.150 0.020 -ZEM NA C1A single 1.337 0.020 1.337 0.020 -ZEM NA C4A single 1.337 0.020 1.337 0.020 -ZEM NB C1B single 1.337 0.020 1.337 0.020 -ZEM NB C4B double 1.337 0.020 1.337 0.020 -ZEM NC C1C single 1.337 0.020 1.337 0.020 -ZEM NC C4C single 1.337 0.020 1.337 0.020 -ZEM ND C4D single 1.337 0.020 1.337 0.020 -ZEM ND C1D double 1.337 0.020 1.337 0.020 -ZEM C1A CHA single 1.483 0.020 1.483 0.020 -ZEM C1A C2A double 1.490 0.020 1.490 0.020 -ZEM CHA C4D double 1.483 0.020 1.483 0.020 -ZEM HHA CHA single 1.082 0.013 0.975 0.010 -ZEM C4D C3D single 1.490 0.020 1.490 0.020 -ZEM CHB C1B double 1.490 0.020 1.490 0.020 -ZEM C1B C2B single 1.490 0.020 1.490 0.020 -ZEM OZ CHB single 1.330 0.020 1.330 0.020 -ZEM C4A CHB single 1.490 0.020 1.490 0.020 -ZEM HZ OZ single 0.970 0.012 0.839 0.014 -ZEM C3A C4A double 1.490 0.020 1.490 0.020 -ZEM CHC C1C double 1.483 0.020 1.483 0.020 -ZEM C1C C2C single 1.490 0.020 1.490 0.020 -ZEM C4B CHC single 1.483 0.020 1.483 0.020 -ZEM HHC CHC single 1.082 0.013 0.975 0.010 -ZEM C3B C4B single 1.490 0.020 1.490 0.020 -ZEM CHD C1D single 1.483 0.020 1.483 0.020 -ZEM C1D C2D single 1.490 0.020 1.490 0.020 -ZEM C4C CHD double 1.483 0.020 1.483 0.020 -ZEM HHD CHD single 1.082 0.013 0.975 0.010 -ZEM C3C C4C single 1.490 0.020 1.490 0.020 -ZEM CAA C2A single 1.510 0.020 1.510 0.020 -ZEM C2A C3A single 1.490 0.020 1.490 0.020 -ZEM CBA CAA single 1.524 0.020 1.524 0.020 -ZEM HAA1 CAA single 1.089 0.010 0.989 0.005 -ZEM HAA2 CAA single 1.089 0.010 0.989 0.005 -ZEM CMA C3A single 1.506 0.020 1.506 0.020 -ZEM HMA1 CMA single 1.089 0.010 0.989 0.005 -ZEM HMA2 CMA single 1.089 0.010 0.989 0.005 -ZEM HMA3 CMA single 1.089 0.010 0.989 0.005 -ZEM CGA CBA single 1.510 0.020 1.510 0.020 -ZEM HBA1 CBA single 1.089 0.010 0.989 0.005 -ZEM HBA2 CBA single 1.089 0.010 0.989 0.005 -ZEM O1A CGA deloc 1.250 0.020 1.250 0.020 -ZEM O2A CGA deloc 1.250 0.020 1.250 0.020 -ZEM CMB C2B single 1.506 0.020 1.506 0.020 -ZEM C2B C3B double 1.490 0.020 1.490 0.020 -ZEM HMB1 CMB single 1.089 0.010 0.989 0.005 -ZEM HMB2 CMB single 1.089 0.010 0.989 0.005 -ZEM HMB3 CMB single 1.089 0.010 0.989 0.005 -ZEM CAB C3B single 1.483 0.020 1.483 0.020 -ZEM CBB CAB double 1.320 0.020 1.320 0.020 -ZEM HAB CAB single 1.082 0.013 0.975 0.010 -ZEM HBB1 CBB single 1.082 0.013 0.975 0.010 -ZEM HBB2 CBB single 1.082 0.013 0.975 0.010 -ZEM CMC C2C single 1.506 0.020 1.506 0.020 -ZEM C2C C3C double 1.490 0.020 1.490 0.020 -ZEM HMC1 CMC single 1.089 0.010 0.989 0.005 -ZEM HMC2 CMC single 1.089 0.010 0.989 0.005 -ZEM HMC3 CMC single 1.089 0.010 0.989 0.005 -ZEM CAC C3C single 1.483 0.020 1.483 0.020 -ZEM CBC CAC double 1.320 0.020 1.320 0.020 -ZEM HAC CAC single 1.082 0.013 0.975 0.010 -ZEM HBC1 CBC single 1.082 0.013 0.975 0.010 -ZEM HBC2 CBC single 1.082 0.013 0.975 0.010 -ZEM CMD C2D single 1.506 0.020 1.506 0.020 -ZEM C2D C3D double 1.490 0.020 1.490 0.020 -ZEM HMD1 CMD single 1.089 0.010 0.989 0.005 -ZEM HMD2 CMD single 1.089 0.010 0.989 0.005 -ZEM HMD3 CMD single 1.089 0.010 0.989 0.005 -ZEM C3D CAD single 1.510 0.020 1.510 0.020 -ZEM CAD CBD single 1.524 0.020 1.524 0.020 -ZEM HAD1 CAD single 1.089 0.010 0.989 0.005 -ZEM HAD2 CAD single 1.089 0.010 0.989 0.005 -ZEM CBD CGD single 1.510 0.020 1.510 0.020 -ZEM HBD1 CBD single 1.089 0.010 0.989 0.005 -ZEM HBD2 CBD single 1.089 0.010 0.989 0.005 -ZEM O1D CGD deloc 1.250 0.020 1.250 0.020 -ZEM CGD O2D deloc 1.250 0.020 1.250 0.020 +ZEM ZN NA SINGLE n 2.08 0.05 2.08 0.05 +ZEM ZN NB SINGLE n 2.08 0.05 2.08 0.05 +ZEM ZN NC SINGLE n 2.08 0.05 2.08 0.05 +ZEM ZN ND SINGLE n 2.08 0.05 2.08 0.05 +ZEM NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +ZEM NA C4A SINGLE y 1.391 0.0124 1.391 0.0124 +ZEM NB C1B DOUBLE y 1.391 0.0124 1.391 0.0124 +ZEM NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +ZEM NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +ZEM NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +ZEM ND C4D DOUBLE y 1.350 0.0200 1.350 0.0200 +ZEM ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +ZEM C1A CHA DOUBLE n 1.393 0.0200 1.393 0.0200 +ZEM C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +ZEM CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +ZEM C4D C3D SINGLE y 1.374 0.0147 1.374 0.0147 +ZEM C1B CHB SINGLE n 1.457 0.0200 1.457 0.0200 +ZEM C1B C2B SINGLE y 1.380 0.0158 1.380 0.0158 +ZEM CHB OZ SINGLE n 1.322 0.0200 1.322 0.0200 +ZEM CHB C4A DOUBLE n 1.457 0.0200 1.457 0.0200 +ZEM C4A C3A SINGLE y 1.376 0.0173 1.376 0.0173 +ZEM C1C CHC SINGLE n 1.393 0.0200 1.393 0.0200 +ZEM C1C C2C DOUBLE y 1.379 0.0175 1.379 0.0175 +ZEM CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +ZEM C4B C3B SINGLE y 1.388 0.0111 1.388 0.0111 +ZEM C1D CHD DOUBLE n 1.393 0.0200 1.393 0.0200 +ZEM C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +ZEM CHD C4C SINGLE n 1.407 0.0200 1.407 0.0200 +ZEM C4C C3C DOUBLE y 1.388 0.0111 1.388 0.0111 +ZEM C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +ZEM C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +ZEM CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +ZEM C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +ZEM CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +ZEM CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +ZEM CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +ZEM C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +ZEM C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 +ZEM C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +ZEM CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +ZEM C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +ZEM C2C C3C SINGLE y 1.401 0.0200 1.401 0.0200 +ZEM C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +ZEM CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +ZEM C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +ZEM C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +ZEM C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +ZEM CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +ZEM CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +ZEM CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +ZEM CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +ZEM CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +ZEM OZ HZ SINGLE n 0.966 0.0059 0.882 0.0200 +ZEM CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +ZEM CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +ZEM CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +ZEM CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +ZEM CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +ZEM CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +ZEM CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +ZEM CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +ZEM CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +ZEM CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +ZEM CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +ZEM CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +ZEM CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +ZEM CBB HBB1 SINGLE n 1.085 0.0150 0.943 0.0100 +ZEM CBB HBB2 SINGLE n 1.085 0.0150 0.943 0.0100 +ZEM CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +ZEM CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +ZEM CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +ZEM CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +ZEM CBC HBC1 SINGLE n 1.085 0.0150 0.943 0.0100 +ZEM CBC HBC2 SINGLE n 1.085 0.0150 0.943 0.0100 +ZEM CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +ZEM CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +ZEM CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +ZEM CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +ZEM CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +ZEM CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +ZEM CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -281,151 +361,151 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ZEM O2D CGD O1D 123.000 3.000 -ZEM O2D CGD CBD 118.500 3.000 -ZEM O1D CGD CBD 118.500 3.000 -ZEM CGD CBD HBD1 109.470 3.000 -ZEM CGD CBD HBD2 109.470 3.000 -ZEM CGD CBD CAD 109.470 3.000 -ZEM HBD1 CBD HBD2 107.900 3.000 -ZEM HBD1 CBD CAD 109.470 3.000 -ZEM HBD2 CBD CAD 109.470 3.000 -ZEM CBD CAD HAD1 109.470 3.000 -ZEM CBD CAD HAD2 109.470 3.000 -ZEM CBD CAD C3D 109.470 3.000 -ZEM HAD1 CAD HAD2 107.900 3.000 -ZEM HAD1 CAD C3D 109.470 3.000 -ZEM HAD2 CAD C3D 109.470 3.000 -ZEM CAD C3D C4D 126.000 3.000 -ZEM CAD C3D C2D 126.000 3.000 -ZEM C4D C3D C2D 108.000 3.000 -ZEM C3D C4D CHA 117.000 3.000 -ZEM C3D C4D ND 108.000 3.000 -ZEM CHA C4D ND 108.000 3.000 -ZEM C4D CHA HHA 120.000 3.000 -ZEM C4D CHA C1A 120.000 3.000 -ZEM HHA CHA C1A 120.000 3.000 -ZEM C3D C2D CMD 126.000 3.000 -ZEM C3D C2D C1D 108.000 3.000 -ZEM CMD C2D C1D 126.000 3.000 -ZEM C2D CMD HMD3 109.470 3.000 -ZEM C2D CMD HMD2 109.470 3.000 -ZEM C2D CMD HMD1 109.470 3.000 -ZEM HMD3 CMD HMD2 109.470 3.000 -ZEM HMD3 CMD HMD1 109.470 3.000 -ZEM HMD2 CMD HMD1 109.470 3.000 -ZEM C2D C1D ND 108.000 3.000 -ZEM C2D C1D CHD 117.000 3.000 -ZEM ND C1D CHD 108.000 3.000 -ZEM C1D ND ZN 108.000 3.000 -ZEM C1D ND C4D 108.000 3.000 -ZEM ZN ND C4D 108.000 3.000 -ZEM C1D CHD HHD 120.000 3.000 -ZEM C1D CHD C4C 120.000 3.000 -ZEM HHD CHD C4C 120.000 3.000 -ZEM CHD C4C NC 108.000 3.000 -ZEM CHD C4C C3C 117.000 3.000 -ZEM NC C4C C3C 108.000 3.000 -ZEM C4C NC ZN 108.000 3.000 -ZEM C4C NC C1C 108.000 3.000 -ZEM ZN NC C1C 108.000 3.000 -ZEM NC ZN NA 180.000 3.000 -ZEM NC ZN NB 90.000 3.000 -ZEM NC ZN ND 90.000 3.000 -ZEM NA ZN NB 90.000 3.000 -ZEM NA ZN ND 90.000 3.000 -ZEM NB ZN ND 180.000 3.000 -ZEM C4C C3C CAC 117.000 3.000 -ZEM C4C C3C C2C 108.000 3.000 -ZEM CAC C3C C2C 117.000 3.000 -ZEM C3C CAC HAC 120.000 3.000 -ZEM C3C CAC CBC 120.000 3.000 -ZEM HAC CAC CBC 120.000 3.000 -ZEM CAC CBC HBC2 120.000 3.000 -ZEM CAC CBC HBC1 120.000 3.000 -ZEM HBC2 CBC HBC1 120.000 3.000 -ZEM C3C C2C CMC 126.000 3.000 -ZEM C3C C2C C1C 108.000 3.000 -ZEM CMC C2C C1C 126.000 3.000 -ZEM C2C CMC HMC3 109.470 3.000 -ZEM C2C CMC HMC2 109.470 3.000 -ZEM C2C CMC HMC1 109.470 3.000 -ZEM HMC3 CMC HMC2 109.470 3.000 -ZEM HMC3 CMC HMC1 109.470 3.000 -ZEM HMC2 CMC HMC1 109.470 3.000 -ZEM C2C C1C CHC 117.000 3.000 -ZEM C2C C1C NC 108.000 3.000 -ZEM CHC C1C NC 108.000 3.000 -ZEM C1C CHC HHC 120.000 3.000 -ZEM C1C CHC C4B 120.000 3.000 -ZEM HHC CHC C4B 120.000 3.000 -ZEM CHC C4B NB 108.000 3.000 -ZEM CHC C4B C3B 117.000 3.000 -ZEM NB C4B C3B 108.000 3.000 -ZEM C4B NB ZN 108.000 3.000 -ZEM C4B NB C1B 108.000 3.000 -ZEM ZN NB C1B 108.000 3.000 -ZEM C4B C3B CAB 117.000 3.000 -ZEM C4B C3B C2B 108.000 3.000 -ZEM CAB C3B C2B 117.000 3.000 -ZEM C3B CAB HAB 120.000 3.000 -ZEM C3B CAB CBB 120.000 3.000 -ZEM HAB CAB CBB 120.000 3.000 -ZEM CAB CBB HBB2 120.000 3.000 -ZEM CAB CBB HBB1 120.000 3.000 -ZEM HBB2 CBB HBB1 120.000 3.000 -ZEM C3B C2B CMB 126.000 3.000 -ZEM C3B C2B C1B 108.000 3.000 -ZEM CMB C2B C1B 126.000 3.000 -ZEM C2B CMB HMB3 109.470 3.000 -ZEM C2B CMB HMB2 109.470 3.000 -ZEM C2B CMB HMB1 109.470 3.000 -ZEM HMB3 CMB HMB2 109.470 3.000 -ZEM HMB3 CMB HMB1 109.470 3.000 -ZEM HMB2 CMB HMB1 109.470 3.000 -ZEM C2B C1B CHB 117.000 3.000 -ZEM C2B C1B NB 108.000 3.000 -ZEM CHB C1B NB 126.000 3.000 -ZEM C1B CHB OZ 120.000 3.000 -ZEM C1B CHB C4A 120.000 3.000 -ZEM OZ CHB C4A 120.000 3.000 -ZEM CHB OZ HZ 109.470 3.000 -ZEM CHB C4A NA 126.000 3.000 -ZEM CHB C4A C3A 117.000 3.000 -ZEM NA C4A C3A 108.000 3.000 -ZEM C4A NA ZN 108.000 3.000 -ZEM C4A NA C1A 108.000 3.000 -ZEM ZN NA C1A 108.000 3.000 -ZEM C4A C3A CMA 126.000 3.000 -ZEM C4A C3A C2A 108.000 3.000 -ZEM CMA C3A C2A 126.000 3.000 -ZEM C3A CMA HMA3 109.470 3.000 -ZEM C3A CMA HMA2 109.470 3.000 -ZEM C3A CMA HMA1 109.470 3.000 -ZEM HMA3 CMA HMA2 109.470 3.000 -ZEM HMA3 CMA HMA1 109.470 3.000 -ZEM HMA2 CMA HMA1 109.470 3.000 -ZEM C3A C2A C1A 108.000 3.000 -ZEM C3A C2A CAA 126.000 3.000 -ZEM C1A C2A CAA 126.000 3.000 -ZEM C2A C1A NA 108.000 3.000 -ZEM C2A C1A CHA 117.000 3.000 -ZEM NA C1A CHA 108.000 3.000 -ZEM C2A CAA HAA1 109.470 3.000 -ZEM C2A CAA HAA2 109.470 3.000 -ZEM C2A CAA CBA 109.470 3.000 -ZEM HAA1 CAA HAA2 107.900 3.000 -ZEM HAA1 CAA CBA 109.470 3.000 -ZEM HAA2 CAA CBA 109.470 3.000 -ZEM CAA CBA HBA1 109.470 3.000 -ZEM CAA CBA HBA2 109.470 3.000 -ZEM CAA CBA CGA 109.470 3.000 -ZEM HBA1 CBA HBA2 107.900 3.000 -ZEM HBA1 CBA CGA 109.470 3.000 -ZEM HBA2 CBA CGA 109.470 3.000 -ZEM CBA CGA O1A 118.500 3.000 -ZEM CBA CGA O2A 118.500 3.000 -ZEM O1A CGA O2A 123.000 3.000 +ZEM ZN NA C1A 127.3755 5.0 +ZEM ZN NA C4A 127.3755 5.0 +ZEM ZN NB C1B 127.1020 5.0 +ZEM ZN NB C4B 127.1020 5.0 +ZEM ZN NC C1C 127.1020 5.0 +ZEM ZN NC C4C 127.1020 5.0 +ZEM ZN ND C4D 127.3755 5.0 +ZEM ZN ND C1D 127.3755 5.0 +ZEM C1A NA C4A 105.249 3.00 +ZEM C1B NB C4B 105.796 3.00 +ZEM C1C NC C4C 105.796 3.00 +ZEM C4D ND C1D 105.249 3.00 +ZEM NA C1A CHA 122.751 3.00 +ZEM NA C1A C2A 108.743 1.50 +ZEM CHA C1A C2A 128.506 3.00 +ZEM C1A CHA C4D 124.237 3.00 +ZEM C1A CHA HHA 117.882 3.00 +ZEM C4D CHA HHA 117.882 3.00 +ZEM ND C4D CHA 122.751 3.00 +ZEM ND C4D C3D 108.743 1.50 +ZEM CHA C4D C3D 128.506 3.00 +ZEM NB C1B CHB 122.166 3.00 +ZEM NB C1B C2B 109.291 1.50 +ZEM CHB C1B C2B 128.543 1.50 +ZEM C1B CHB OZ 115.818 3.00 +ZEM C1B CHB C4A 128.363 3.00 +ZEM OZ CHB C4A 115.818 3.00 +ZEM CHB OZ HZ 107.940 3.00 +ZEM NA C4A CHB 122.440 3.00 +ZEM NA C4A C3A 108.743 1.50 +ZEM CHB C4A C3A 128.816 1.50 +ZEM NC C1C CHC 122.477 3.00 +ZEM NC C1C C2C 109.291 1.50 +ZEM CHC C1C C2C 128.232 3.00 +ZEM C1C CHC C4B 124.237 3.00 +ZEM C1C CHC HHC 117.882 3.00 +ZEM C4B CHC HHC 117.882 3.00 +ZEM NB C4B CHC 121.757 3.00 +ZEM NB C4B C3B 109.294 2.29 +ZEM CHC C4B C3B 128.949 3.00 +ZEM ND C1D CHD 122.751 3.00 +ZEM ND C1D C2D 108.743 1.50 +ZEM CHD C1D C2D 128.506 3.00 +ZEM C1D CHD C4C 124.237 3.00 +ZEM C1D CHD HHD 117.882 3.00 +ZEM C4C CHD HHD 117.882 3.00 +ZEM NC C4C CHD 121.757 3.00 +ZEM NC C4C C3C 109.294 2.29 +ZEM CHD C4C C3C 128.949 3.00 +ZEM C1A C2A CAA 125.377 3.00 +ZEM C1A C2A C3A 108.632 3.00 +ZEM CAA C2A C3A 125.990 1.50 +ZEM C2A CAA CBA 113.932 3.00 +ZEM C2A CAA HAA1 109.001 1.50 +ZEM C2A CAA HAA2 109.001 1.50 +ZEM CBA CAA HAA1 108.631 1.50 +ZEM CBA CAA HAA2 108.631 1.50 +ZEM HAA1 CAA HAA2 107.419 2.31 +ZEM C4A C3A C2A 108.632 3.00 +ZEM C4A C3A CMA 126.624 1.50 +ZEM C2A C3A CMA 124.744 3.00 +ZEM C3A CMA HMA1 109.572 1.50 +ZEM C3A CMA HMA2 109.572 1.50 +ZEM C3A CMA HMA3 109.572 1.50 +ZEM HMA1 CMA HMA2 109.322 1.87 +ZEM HMA1 CMA HMA3 109.322 1.87 +ZEM HMA2 CMA HMA3 109.322 1.87 +ZEM CAA CBA CGA 114.716 3.00 +ZEM CAA CBA HBA1 108.790 1.50 +ZEM CAA CBA HBA2 108.790 1.50 +ZEM CGA CBA HBA1 108.586 1.50 +ZEM CGA CBA HBA2 108.586 1.50 +ZEM HBA1 CBA HBA2 107.505 1.50 +ZEM CBA CGA O1A 117.968 3.00 +ZEM CBA CGA O2A 117.968 3.00 +ZEM O1A CGA O2A 124.063 1.82 +ZEM C1B C2B CMB 126.778 1.50 +ZEM C1B C2B C3B 108.186 3.00 +ZEM CMB C2B C3B 125.036 3.00 +ZEM C2B CMB HMB1 109.572 1.50 +ZEM C2B CMB HMB2 109.572 1.50 +ZEM C2B CMB HMB3 109.572 1.50 +ZEM HMB1 CMB HMB2 109.322 1.87 +ZEM HMB1 CMB HMB3 109.322 1.87 +ZEM HMB2 CMB HMB3 109.322 1.87 +ZEM C4B C3B C2B 107.432 3.00 +ZEM C4B C3B CAB 126.798 3.00 +ZEM C2B C3B CAB 125.770 3.00 +ZEM C3B CAB CBB 127.109 3.00 +ZEM C3B CAB HAB 116.019 1.61 +ZEM CBB CAB HAB 116.872 2.59 +ZEM CAB CBB HBB1 119.970 1.50 +ZEM CAB CBB HBB2 119.970 1.50 +ZEM HBB1 CBB HBB2 120.061 1.50 +ZEM C1C C2C CMC 126.778 1.50 +ZEM C1C C2C C3C 108.186 3.00 +ZEM CMC C2C C3C 125.036 3.00 +ZEM C2C CMC HMC1 109.572 1.50 +ZEM C2C CMC HMC2 109.572 1.50 +ZEM C2C CMC HMC3 109.572 1.50 +ZEM HMC1 CMC HMC2 109.322 1.87 +ZEM HMC1 CMC HMC3 109.322 1.87 +ZEM HMC2 CMC HMC3 109.322 1.87 +ZEM C4C C3C C2C 107.432 3.00 +ZEM C4C C3C CAC 126.798 3.00 +ZEM C2C C3C CAC 125.770 3.00 +ZEM C3C CAC CBC 127.109 3.00 +ZEM C3C CAC HAC 116.019 1.61 +ZEM CBC CAC HAC 116.872 2.59 +ZEM CAC CBC HBC1 119.970 1.50 +ZEM CAC CBC HBC2 119.970 1.50 +ZEM HBC1 CBC HBC2 120.061 1.50 +ZEM C1D C2D CMD 126.624 1.50 +ZEM C1D C2D C3D 108.632 3.00 +ZEM CMD C2D C3D 124.744 3.00 +ZEM C2D CMD HMD1 109.572 1.50 +ZEM C2D CMD HMD2 109.572 1.50 +ZEM C2D CMD HMD3 109.572 1.50 +ZEM HMD1 CMD HMD2 109.322 1.87 +ZEM HMD1 CMD HMD3 109.322 1.87 +ZEM HMD2 CMD HMD3 109.322 1.87 +ZEM C4D C3D C2D 108.632 3.00 +ZEM C4D C3D CAD 125.377 3.00 +ZEM C2D C3D CAD 125.990 1.50 +ZEM C3D CAD CBD 113.932 3.00 +ZEM C3D CAD HAD1 109.001 1.50 +ZEM C3D CAD HAD2 109.001 1.50 +ZEM CBD CAD HAD1 108.631 1.50 +ZEM CBD CAD HAD2 108.631 1.50 +ZEM HAD1 CAD HAD2 107.419 2.31 +ZEM CAD CBD CGD 114.716 3.00 +ZEM CAD CBD HBD1 108.790 1.50 +ZEM CAD CBD HBD2 108.790 1.50 +ZEM CGD CBD HBD1 108.586 1.50 +ZEM CGD CBD HBD2 108.586 1.50 +ZEM HBD1 CBD HBD2 107.505 1.50 +ZEM CBD CGD O1D 117.968 3.00 +ZEM CBD CGD O2D 117.968 3.00 +ZEM O1D CGD O2D 124.063 1.82 +ZEM NB ZN NA 88.06 3.41 +ZEM NB ZN NC 88.06 3.41 +ZEM NB ZN ND 159.23 7.01 +ZEM NA ZN NC 159.23 7.01 +ZEM NA ZN ND 88.06 3.41 +ZEM NC ZN ND 88.06 3.41 loop_ _chem_comp_tor.comp_id @@ -437,150 +517,181 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ZEM var_1 O2D CGD CBD CAD 10.923 20.000 3 -ZEM var_2 CGD CBD CAD C3D 176.060 20.000 3 -ZEM var_3 CBD CAD C3D C2D 98.538 20.000 2 -ZEM CONST_1 CAD C3D C4D CHA 0.000 0.000 0 -ZEM var_4 C3D C4D CHA C1A 180.000 20.000 1 -ZEM CONST_2 CAD C3D C2D C1D 180.000 0.000 0 -ZEM var_5 C3D C2D CMD HMD1 -5.223 20.000 1 -ZEM CONST_3 C3D C2D C1D CHD 180.000 0.000 0 -ZEM CONST_4 C2D C1D ND ZN 180.000 0.000 0 -ZEM CONST_5 C1D ND C4D C3D -30.000 0.000 0 -ZEM var_6 C2D C1D CHD C4C 180.000 20.000 1 -ZEM var_7 C1D CHD C4C C3C 180.000 20.000 1 -ZEM CONST_6 CHD C4C NC ZN 0.000 0.000 0 -ZEM CONST_7 C4C NC C1C C2C 0.000 0.000 0 -ZEM var_8 C1C NC ZN NB 0.000 20.000 1 -ZEM var_9 C4A NA ZN NB 0.000 20.000 1 -ZEM var_10 C4B NB ZN NC 0.000 20.000 1 -ZEM var_11 C1D ND ZN NC 0.000 20.000 1 -ZEM CONST_8 CHD C4C C3C C2C 180.000 0.000 0 -ZEM var_12 C4C C3C CAC CBC 144.697 20.000 1 -ZEM CONST_9 C3C CAC CBC HBC1 -0.013 0.000 0 -ZEM CONST_10 C4C C3C C2C C1C 0.000 0.000 0 -ZEM var_13 C3C C2C CMC HMC1 1.625 20.000 1 -ZEM CONST_11 C3C C2C C1C CHC 180.000 0.000 0 -ZEM var_14 C2C C1C CHC C4B 180.000 20.000 1 -ZEM var_15 C1C CHC C4B C3B 180.000 20.000 1 -ZEM CONST_12 CHC C4B NB ZN 0.000 0.000 0 -ZEM CONST_13 C4B NB C1B C2B 0.000 0.000 0 -ZEM CONST_14 CHC C4B C3B C2B 180.000 0.000 0 -ZEM var_16 C4B C3B CAB CBB 138.964 20.000 1 -ZEM CONST_15 C3B CAB CBB HBB1 -0.030 0.000 0 -ZEM CONST_16 C4B C3B C2B C1B 0.000 0.000 0 -ZEM var_17 C3B C2B CMB HMB1 -0.671 20.000 1 -ZEM CONST_17 C3B C2B C1B CHB 180.000 0.000 0 -ZEM var_18 C2B C1B CHB C4A 180.000 20.000 1 -ZEM var_19 C1B CHB OZ HZ 179.968 20.000 1 -ZEM var_20 C1B CHB C4A C3A 180.000 20.000 1 -ZEM CONST_18 CHB C4A NA ZN 0.000 0.000 0 -ZEM CONST_19 C4A NA C1A C2A 0.000 0.000 0 -ZEM CONST_20 CHB C4A C3A C2A 180.000 0.000 0 -ZEM var_21 C4A C3A CMA HMA1 179.988 20.000 1 -ZEM CONST_21 C4A C3A C2A CAA 180.000 0.000 0 -ZEM CONST_22 C3A C2A C1A NA 0.000 0.000 0 -ZEM var_22 C2A C1A CHA C4D 180.000 20.000 1 -ZEM var_23 C3A C2A CAA CBA -98.298 20.000 2 -ZEM var_24 C2A CAA CBA CGA -177.355 20.000 3 -ZEM var_25 CAA CBA CGA O2A 126.743 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -ZEM chir_01 ZN NC NA NB cross2 +ZEM const_0 CHB C4A NA C1A 180.000 0.0 1 +ZEM const_1 CHA C1A NA C4A 180.000 0.0 1 +ZEM const_2 CMA C3A C4A CHB 0.000 0.0 1 +ZEM sp2_sp2_1 NC C1C CHC C4B 0.000 5.0 2 +ZEM const_3 CHC C1C C2C CMC 0.000 0.0 1 +ZEM sp2_sp2_2 NB C4B CHC C1C 0.000 5.0 2 +ZEM const_4 CAB C3B C4B CHC 0.000 0.0 1 +ZEM sp2_sp2_3 ND C1D CHD C4C 0.000 5.0 2 +ZEM const_5 CHD C1D C2D CMD 0.000 0.0 1 +ZEM sp2_sp2_4 NC C4C CHD C1D 0.000 5.0 2 +ZEM const_6 CAC C3C C4C CHD 0.000 0.0 1 +ZEM sp2_sp3_1 C1A C2A CAA CBA -90.000 20.0 6 +ZEM const_7 CAA C2A C3A CMA 0.000 0.0 1 +ZEM sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +ZEM sp2_sp3_2 C4A C3A CMA HMA1 150.000 20.0 6 +ZEM const_8 CHC C4B NB C1B 180.000 0.0 1 +ZEM const_9 CHB C1B NB C4B 180.000 0.0 1 +ZEM sp2_sp3_3 O1A CGA CBA CAA 120.000 20.0 6 +ZEM sp2_sp3_4 C1B C2B CMB HMB1 150.000 20.0 6 +ZEM const_10 CMB C2B C3B CAB 0.000 0.0 1 +ZEM sp2_sp2_5 C4B C3B CAB CBB 180.000 5.0 2 +ZEM sp2_sp2_6 C3B CAB CBB HBB1 180.000 5.0 2 +ZEM const_11 CHC C1C NC C4C 180.000 0.0 1 +ZEM const_12 CHD C4C NC C1C 180.000 0.0 1 +ZEM sp2_sp3_5 C1C C2C CMC HMC1 150.000 20.0 6 +ZEM const_13 CMC C2C C3C CAC 0.000 0.0 1 +ZEM sp2_sp2_7 C4C C3C CAC CBC 180.000 5.0 2 +ZEM sp2_sp2_8 C3C CAC CBC HBC1 180.000 5.0 2 +ZEM sp2_sp3_6 C1D C2D CMD HMD1 150.000 20.0 6 +ZEM const_14 CMD C2D C3D CAD 0.000 0.0 1 +ZEM sp2_sp3_7 C4D C3D CAD CBD -90.000 20.0 6 +ZEM sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +ZEM sp2_sp3_8 O1D CGD CBD CAD 120.000 20.0 6 +ZEM const_15 CHD C1D ND C4D 180.000 0.0 1 +ZEM const_16 CHA C4D ND C1D 180.000 0.0 1 +ZEM const_17 CHA C1A C2A CAA 0.000 0.0 1 +ZEM sp2_sp2_9 NA C1A CHA C4D 0.000 5.0 2 +ZEM sp2_sp2_10 ND C4D CHA C1A 0.000 5.0 2 +ZEM const_18 CAD C3D C4D CHA 0.000 0.0 1 +ZEM const_19 CHB C1B C2B CMB 0.000 0.0 1 +ZEM sp2_sp2_11 NB C1B CHB OZ 180.000 5.0 2 +ZEM sp2_sp2_12 NA C4A CHB OZ 180.000 5.0 2 +ZEM sp2_sp2_13 C1B CHB OZ HZ 180.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -ZEM plan-1 NA 0.020 -ZEM plan-1 ZN 0.020 -ZEM plan-1 C1A 0.020 -ZEM plan-1 C4A 0.020 -ZEM plan-1 C2A 0.020 -ZEM plan-1 C3A 0.020 -ZEM plan-1 CHA 0.020 -ZEM plan-1 CHB 0.020 -ZEM plan-1 CAA 0.020 -ZEM plan-1 CMA 0.020 -ZEM plan-1 HHA 0.020 -ZEM plan-2 NB 0.020 -ZEM plan-2 ZN 0.020 -ZEM plan-2 C1B 0.020 -ZEM plan-2 C4B 0.020 -ZEM plan-2 C2B 0.020 -ZEM plan-2 C3B 0.020 -ZEM plan-2 CHB 0.020 -ZEM plan-2 CHC 0.020 -ZEM plan-2 CMB 0.020 -ZEM plan-2 CAB 0.020 -ZEM plan-2 HHC 0.020 -ZEM plan-2 HAB 0.020 -ZEM plan-3 NC 0.020 -ZEM plan-3 ZN 0.020 -ZEM plan-3 C1C 0.020 -ZEM plan-3 C4C 0.020 -ZEM plan-3 C2C 0.020 -ZEM plan-3 C3C 0.020 -ZEM plan-3 CHC 0.020 -ZEM plan-3 CHD 0.020 -ZEM plan-3 CMC 0.020 -ZEM plan-3 CAC 0.020 -ZEM plan-3 HHC 0.020 -ZEM plan-3 HHD 0.020 -ZEM plan-3 HAC 0.020 -ZEM plan-4 ND 0.020 -ZEM plan-4 ZN 0.020 -ZEM plan-4 C4D 0.020 -ZEM plan-4 C1D 0.020 -ZEM plan-4 C2D 0.020 -ZEM plan-4 C3D 0.020 -ZEM plan-4 CHA 0.020 -ZEM plan-4 CHD 0.020 -ZEM plan-4 CMD 0.020 -ZEM plan-4 CAD 0.020 -ZEM plan-4 HHA 0.020 -ZEM plan-4 HHD 0.020 -ZEM plan-5 CHA 0.020 -ZEM plan-5 C1A 0.020 -ZEM plan-5 C4D 0.020 -ZEM plan-5 HHA 0.020 -ZEM plan-6 CHB 0.020 -ZEM plan-6 C1B 0.020 -ZEM plan-6 OZ 0.020 -ZEM plan-6 C4A 0.020 -ZEM plan-7 CHC 0.020 -ZEM plan-7 C1C 0.020 -ZEM plan-7 C4B 0.020 -ZEM plan-7 HHC 0.020 -ZEM plan-8 CHD 0.020 -ZEM plan-8 C1D 0.020 -ZEM plan-8 C4C 0.020 -ZEM plan-8 HHD 0.020 -ZEM plan-9 CGA 0.020 -ZEM plan-9 CBA 0.020 -ZEM plan-9 O1A 0.020 -ZEM plan-9 O2A 0.020 -ZEM plan-10 CAB 0.020 -ZEM plan-10 C3B 0.020 -ZEM plan-10 CBB 0.020 -ZEM plan-10 HAB 0.020 -ZEM plan-10 HBB1 0.020 -ZEM plan-10 HBB2 0.020 -ZEM plan-11 CAC 0.020 -ZEM plan-11 C3C 0.020 -ZEM plan-11 CBC 0.020 -ZEM plan-11 HAC 0.020 -ZEM plan-11 HBC1 0.020 -ZEM plan-11 HBC2 0.020 -ZEM plan-12 CGD 0.020 -ZEM plan-12 CBD 0.020 -ZEM plan-12 O1D 0.020 -ZEM plan-12 O2D 0.020 +ZEM plan-15 ZN 0.060 +ZEM plan-15 NA 0.060 +ZEM plan-15 C1A 0.060 +ZEM plan-15 C4A 0.060 +ZEM plan-16 ZN 0.060 +ZEM plan-16 NB 0.060 +ZEM plan-16 C1B 0.060 +ZEM plan-16 C4B 0.060 +ZEM plan-17 ZN 0.060 +ZEM plan-17 NC 0.060 +ZEM plan-17 C1C 0.060 +ZEM plan-17 C4C 0.060 +ZEM plan-18 ZN 0.060 +ZEM plan-18 ND 0.060 +ZEM plan-18 C4D 0.060 +ZEM plan-18 C1D 0.060 +ZEM plan-1 C1A 0.020 +ZEM plan-1 C2A 0.020 +ZEM plan-1 C3A 0.020 +ZEM plan-1 C4A 0.020 +ZEM plan-1 CAA 0.020 +ZEM plan-1 CHA 0.020 +ZEM plan-1 CHB 0.020 +ZEM plan-1 CMA 0.020 +ZEM plan-1 NA 0.020 +ZEM plan-2 C1C 0.020 +ZEM plan-2 C2C 0.020 +ZEM plan-2 C3C 0.020 +ZEM plan-2 C4C 0.020 +ZEM plan-2 CAC 0.020 +ZEM plan-2 CHC 0.020 +ZEM plan-2 CHD 0.020 +ZEM plan-2 CMC 0.020 +ZEM plan-2 NC 0.020 +ZEM plan-3 C1B 0.020 +ZEM plan-3 C2B 0.020 +ZEM plan-3 C3B 0.020 +ZEM plan-3 C4B 0.020 +ZEM plan-3 CAB 0.020 +ZEM plan-3 CHB 0.020 +ZEM plan-3 CHC 0.020 +ZEM plan-3 CMB 0.020 +ZEM plan-3 NB 0.020 +ZEM plan-4 C1D 0.020 +ZEM plan-4 C2D 0.020 +ZEM plan-4 C3D 0.020 +ZEM plan-4 C4D 0.020 +ZEM plan-4 CAD 0.020 +ZEM plan-4 CHA 0.020 +ZEM plan-4 CHD 0.020 +ZEM plan-4 CMD 0.020 +ZEM plan-4 ND 0.020 +ZEM plan-5 C1A 0.020 +ZEM plan-5 C4D 0.020 +ZEM plan-5 CHA 0.020 +ZEM plan-5 HHA 0.020 +ZEM plan-6 C1B 0.020 +ZEM plan-6 C4A 0.020 +ZEM plan-6 CHB 0.020 +ZEM plan-6 OZ 0.020 +ZEM plan-7 C1C 0.020 +ZEM plan-7 C4B 0.020 +ZEM plan-7 CHC 0.020 +ZEM plan-7 HHC 0.020 +ZEM plan-8 C1D 0.020 +ZEM plan-8 C4C 0.020 +ZEM plan-8 CHD 0.020 +ZEM plan-8 HHD 0.020 +ZEM plan-9 CBA 0.020 +ZEM plan-9 CGA 0.020 +ZEM plan-9 O1A 0.020 +ZEM plan-9 O2A 0.020 +ZEM plan-10 C3B 0.020 +ZEM plan-10 CAB 0.020 +ZEM plan-10 CBB 0.020 +ZEM plan-10 HAB 0.020 +ZEM plan-11 CAB 0.020 +ZEM plan-11 CBB 0.020 +ZEM plan-11 HBB1 0.020 +ZEM plan-11 HBB2 0.020 +ZEM plan-12 C3C 0.020 +ZEM plan-12 CAC 0.020 +ZEM plan-12 CBC 0.020 +ZEM plan-12 HAC 0.020 +ZEM plan-13 CAC 0.020 +ZEM plan-13 CBC 0.020 +ZEM plan-13 HBC1 0.020 +ZEM plan-13 HBC2 0.020 +ZEM plan-14 CBD 0.020 +ZEM plan-14 CGD 0.020 +ZEM plan-14 O1D 0.020 +ZEM plan-14 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ZEM ring-1 NA YES +ZEM ring-1 C1A YES +ZEM ring-1 C4A YES +ZEM ring-1 C2A YES +ZEM ring-1 C3A YES +ZEM ring-2 NC YES +ZEM ring-2 C1C YES +ZEM ring-2 C4C YES +ZEM ring-2 C2C YES +ZEM ring-2 C3C YES +ZEM ring-3 NB YES +ZEM ring-3 C1B YES +ZEM ring-3 C4B YES +ZEM ring-3 C2B YES +ZEM ring-3 C3B YES +ZEM ring-4 ND YES +ZEM ring-4 C4D YES +ZEM ring-4 C1D YES +ZEM ring-4 C2D YES +ZEM ring-4 C3D YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZEM acedrg 311 'dictionary generator' +ZEM 'acedrg_database' 12 'data source' +ZEM rdkit 2019.09.1 'Chemoinformatics tool' +ZEM servalcat 0.4.93 'optimization tool' +ZEM metalCoord 0.1.63 'metal coordination analysis' diff --git a/z/ZJK.cif b/z/ZJK.cif new file mode 100644 index 000000000..0ef6a8bb2 --- /dev/null +++ b/z/ZJK.cif @@ -0,0 +1,506 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ZJK ZJK . NON-POLYMER 61 34 . + +data_comp_ZJK +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ZJK RU2 RU2 RU RU 4.00 -0.289 -25.286 14.137 +ZJK RU1 RU1 RU RU 3.00 1.113 -23.579 15.910 +ZJK O1 O1 O OC -1 -0.385 -23.337 13.408 +ZJK O2 O2 O OC -1 -0.423 -22.130 15.358 +ZJK N1 N1 N N -1 1.381 -26.723 14.670 +ZJK N4 N4 N N -1 -1.246 -25.954 16.111 +ZJK N3 N3 N N -1 -0.069 -24.344 17.566 +ZJK N2 N2 N N -1 2.651 -25.147 16.119 +ZJK C1 C1 C CR6 0 -2.513 -26.559 15.961 +ZJK C2 C2 C CR16 0 -0.964 -23.865 19.870 +ZJK C3 C3 C CR6 0 -0.310 -23.497 18.675 +ZJK C4 C4 C CR16 0 -3.129 -26.381 14.718 +ZJK C5 C5 C CR6 0 1.196 -28.111 14.485 +ZJK C6 C6 C CR16 0 -5.011 -27.691 15.411 +ZJK C7 C7 C CR16 0 0.151 -22.178 18.564 +ZJK C8 C8 C CH2 0 -1.179 -22.569 14.266 +ZJK C9 C9 C CR6 0 3.556 -25.158 17.203 +ZJK C10 C10 C CR16 0 -0.031 -21.277 19.597 +ZJK C11 C11 C CR16 0 -3.185 -27.343 16.923 +ZJK C12 C12 C CR16 0 -4.368 -26.939 14.458 +ZJK C13 C13 C CH2 0 2.637 -25.949 14.869 +ZJK C14 C14 C CR16 0 -0.673 -21.655 20.752 +ZJK C15 C15 C CR16 0 2.190 -29.110 14.586 +ZJK C16 C16 C CH2 0 -0.413 -25.775 17.332 +ZJK C17 C17 C CR16 0 -4.423 -27.891 16.638 +ZJK C18 C18 C CR16 0 -1.137 -22.943 20.887 +ZJK C20 C20 C CR16 0 -0.091 -28.509 14.119 +ZJK C21 C21 C CR16 0 3.304 -24.231 18.216 +ZJK C23 C23 C CR16 0 4.682 -25.998 17.344 +ZJK C25 C25 C CR16 0 1.873 -30.438 14.362 +ZJK C26 C26 C CR16 0 -0.382 -29.843 13.895 +ZJK C27 C27 C CR16 0 5.493 -25.899 18.460 +ZJK C28 C28 C CR16 0 4.130 -24.151 19.322 +ZJK C29 C29 C CR16 0 0.595 -30.803 14.015 +ZJK C30 C30 C CR16 0 5.219 -24.980 19.444 +ZJK O5 O5 O O -1 -0.998 -24.974 12.141 +ZJK H1 H1 H H 0 -1.288 -24.742 19.978 +ZJK H2 H2 H H 0 -2.701 -25.867 14.058 +ZJK H3 H3 H H 0 -5.856 -28.069 15.225 +ZJK H4 H4 H H 0 0.597 -21.907 17.782 +ZJK H5 H5 H H 0 -1.937 -23.108 14.585 +ZJK H6 H6 H H 0 -1.536 -21.794 13.779 +ZJK H7 H7 H H 0 0.287 -20.394 19.505 +ZJK H8 H8 H H 0 -2.796 -27.488 17.767 +ZJK H9 H9 H H 0 -4.772 -26.802 13.617 +ZJK H10 H10 H H 0 2.757 -25.344 14.107 +ZJK H11 H11 H H 0 3.400 -26.559 14.864 +ZJK H12 H12 H H 0 -0.795 -21.032 21.451 +ZJK H13 H13 H H 0 3.068 -28.878 14.828 +ZJK H14 H14 H H 0 0.413 -26.294 17.238 +ZJK H15 H15 H H 0 -0.890 -26.127 18.110 +ZJK H16 H16 H H 0 -4.865 -28.407 17.292 +ZJK H17 H17 H H 0 -1.577 -23.202 21.679 +ZJK H18 H18 H H 0 -0.765 -27.864 14.030 +ZJK H19 H19 H H 0 2.567 -23.658 18.143 +ZJK H20 H20 H H 0 4.881 -26.633 16.680 +ZJK H21 H21 H H 0 2.543 -31.096 14.445 +ZJK H22 H22 H H 0 -1.259 -30.094 13.657 +ZJK H23 H23 H H 0 6.240 -26.469 18.544 +ZJK H24 H24 H H 0 3.943 -23.520 19.997 +ZJK H25 H25 H H 0 0.387 -31.711 13.861 +ZJK H26 H26 H H 0 5.778 -24.919 20.203 +ZJK H27 H27 H H 0 -1.850 -24.817 12.130 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZJK O1 O(CHHO) +ZJK O2 O(CHHO) +ZJK N1 N(C[6a]C[6a]2)(CHHN) +ZJK N4 N(C[6a]C[6a]2)(CHHN) +ZJK N3 N(C[6a]C[6a]2)(CHHN) +ZJK N2 N(C[6a]C[6a]2)(CHHN) +ZJK C1 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +ZJK C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZJK C3 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +ZJK C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZJK C5 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +ZJK C6 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +ZJK C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZJK C8 C(H)2(O)2 +ZJK C9 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +ZJK C10 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZJK C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZJK C12 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZJK C13 C(NC[6a])2(H)2 +ZJK C14 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +ZJK C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZJK C16 C(NC[6a])2(H)2 +ZJK C17 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZJK C18 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZJK C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZJK C21 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZJK C23 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZJK C25 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZJK C26 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZJK C27 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZJK C28 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZJK C29 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +ZJK C30 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +ZJK O5 O(H) +ZJK H1 H(C[6a]C[6a]2) +ZJK H2 H(C[6a]C[6a]2) +ZJK H3 H(C[6a]C[6a]2) +ZJK H4 H(C[6a]C[6a]2) +ZJK H5 H(CHOO) +ZJK H6 H(CHOO) +ZJK H7 H(C[6a]C[6a]2) +ZJK H8 H(C[6a]C[6a]2) +ZJK H9 H(C[6a]C[6a]2) +ZJK H10 H(CHNN) +ZJK H11 H(CHNN) +ZJK H12 H(C[6a]C[6a]2) +ZJK H13 H(C[6a]C[6a]2) +ZJK H14 H(CHNN) +ZJK H15 H(CHNN) +ZJK H16 H(C[6a]C[6a]2) +ZJK H17 H(C[6a]C[6a]2) +ZJK H18 H(C[6a]C[6a]2) +ZJK H19 H(C[6a]C[6a]2) +ZJK H20 H(C[6a]C[6a]2) +ZJK H21 H(C[6a]C[6a]2) +ZJK H22 H(C[6a]C[6a]2) +ZJK H23 H(C[6a]C[6a]2) +ZJK H24 H(C[6a]C[6a]2) +ZJK H25 H(C[6a]C[6a]2) +ZJK H26 H(C[6a]C[6a]2) +ZJK H27 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ZJK O5 RU2 SINGLE n 2.09 0.1 2.09 0.1 +ZJK O1 RU2 SINGLE n 2.09 0.1 2.09 0.1 +ZJK RU2 N1 SINGLE n 2.09 0.09 2.09 0.09 +ZJK RU2 N4 SINGLE n 2.09 0.09 2.09 0.09 +ZJK O2 RU1 SINGLE n 2.09 0.1 2.09 0.1 +ZJK RU1 N2 SINGLE n 2.09 0.09 2.09 0.09 +ZJK RU1 N3 SINGLE n 2.09 0.09 2.09 0.09 +ZJK C25 C29 SINGLE y 1.376 0.0151 1.376 0.0151 +ZJK C26 C29 DOUBLE y 1.376 0.0151 1.376 0.0151 +ZJK C15 C25 DOUBLE y 1.383 0.0107 1.383 0.0107 +ZJK O1 C8 SINGLE n 1.399 0.0200 1.399 0.0200 +ZJK C20 C26 SINGLE y 1.383 0.0107 1.383 0.0107 +ZJK O2 C8 SINGLE n 1.399 0.0200 1.399 0.0200 +ZJK C5 C15 SINGLE y 1.396 0.0192 1.396 0.0192 +ZJK C5 C20 DOUBLE y 1.396 0.0192 1.396 0.0192 +ZJK N1 C5 SINGLE n 1.383 0.0200 1.383 0.0200 +ZJK C4 C12 DOUBLE y 1.383 0.0107 1.383 0.0107 +ZJK C6 C12 SINGLE y 1.376 0.0151 1.376 0.0151 +ZJK C1 C4 SINGLE y 1.396 0.0192 1.396 0.0192 +ZJK N1 C13 SINGLE n 1.473 0.0185 1.473 0.0185 +ZJK C6 C17 DOUBLE y 1.376 0.0151 1.376 0.0151 +ZJK N4 C1 SINGLE n 1.383 0.0200 1.383 0.0200 +ZJK C1 C11 DOUBLE y 1.396 0.0192 1.396 0.0192 +ZJK N2 C13 SINGLE n 1.473 0.0185 1.473 0.0185 +ZJK N4 C16 SINGLE n 1.473 0.0185 1.473 0.0185 +ZJK C11 C17 SINGLE y 1.383 0.0107 1.383 0.0107 +ZJK N2 C9 SINGLE n 1.383 0.0200 1.383 0.0200 +ZJK C9 C23 SINGLE y 1.396 0.0192 1.396 0.0192 +ZJK C23 C27 DOUBLE y 1.383 0.0107 1.383 0.0107 +ZJK N3 C16 SINGLE n 1.473 0.0185 1.473 0.0185 +ZJK C9 C21 DOUBLE y 1.396 0.0192 1.396 0.0192 +ZJK N3 C3 SINGLE n 1.383 0.0200 1.383 0.0200 +ZJK C27 C30 SINGLE y 1.376 0.0151 1.376 0.0151 +ZJK C3 C7 SINGLE y 1.396 0.0192 1.396 0.0192 +ZJK C7 C10 DOUBLE y 1.383 0.0107 1.383 0.0107 +ZJK C2 C3 DOUBLE y 1.396 0.0192 1.396 0.0192 +ZJK C21 C28 SINGLE y 1.383 0.0107 1.383 0.0107 +ZJK C28 C30 DOUBLE y 1.376 0.0151 1.376 0.0151 +ZJK C10 C14 SINGLE y 1.376 0.0151 1.376 0.0151 +ZJK C2 C18 SINGLE y 1.383 0.0107 1.383 0.0107 +ZJK C14 C18 DOUBLE y 1.377 0.0146 1.377 0.0146 +ZJK C2 H1 SINGLE n 1.085 0.0150 0.942 0.0189 +ZJK C4 H2 SINGLE n 1.085 0.0150 0.942 0.0189 +ZJK C6 H3 SINGLE n 1.085 0.0150 0.944 0.0170 +ZJK C7 H4 SINGLE n 1.085 0.0150 0.942 0.0189 +ZJK C8 H5 SINGLE n 1.092 0.0100 0.983 0.0164 +ZJK C8 H6 SINGLE n 1.092 0.0100 0.983 0.0164 +ZJK C10 H7 SINGLE n 1.085 0.0150 0.943 0.0195 +ZJK C11 H8 SINGLE n 1.085 0.0150 0.942 0.0189 +ZJK C12 H9 SINGLE n 1.085 0.0150 0.943 0.0195 +ZJK C13 H10 SINGLE n 1.092 0.0100 0.981 0.0173 +ZJK C13 H11 SINGLE n 1.092 0.0100 0.981 0.0173 +ZJK C14 H12 SINGLE n 1.085 0.0150 0.944 0.0170 +ZJK C15 H13 SINGLE n 1.085 0.0150 0.942 0.0189 +ZJK C16 H14 SINGLE n 1.092 0.0100 0.981 0.0173 +ZJK C16 H15 SINGLE n 1.092 0.0100 0.981 0.0173 +ZJK C17 H16 SINGLE n 1.085 0.0150 0.943 0.0195 +ZJK C18 H17 SINGLE n 1.085 0.0150 0.943 0.0195 +ZJK C20 H18 SINGLE n 1.085 0.0150 0.942 0.0189 +ZJK C21 H19 SINGLE n 1.085 0.0150 0.942 0.0189 +ZJK C23 H20 SINGLE n 1.085 0.0150 0.942 0.0189 +ZJK C25 H21 SINGLE n 1.085 0.0150 0.943 0.0195 +ZJK C26 H22 SINGLE n 1.085 0.0150 0.943 0.0195 +ZJK C27 H23 SINGLE n 1.085 0.0150 0.943 0.0195 +ZJK C28 H24 SINGLE n 1.085 0.0150 0.943 0.0195 +ZJK C29 H25 SINGLE n 1.085 0.0150 0.944 0.0170 +ZJK C30 H26 SINGLE n 1.085 0.0150 0.944 0.0170 +ZJK O5 H27 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ZJK RU2 O5 H27 109.47 5.0 +ZJK RU2 O1 C8 109.47 5.0 +ZJK RU2 N1 C5 119.0595 5.0 +ZJK RU2 N1 C13 119.0595 5.0 +ZJK RU2 N4 C1 119.0595 5.0 +ZJK RU2 N4 C16 119.0595 5.0 +ZJK RU1 O2 C8 109.47 5.0 +ZJK RU1 N2 C13 119.0595 5.0 +ZJK RU1 N2 C9 119.0595 5.0 +ZJK RU1 N3 C16 119.0595 5.0 +ZJK RU1 N3 C3 119.0595 5.0 +ZJK C5 N1 C13 121.881 3.00 +ZJK C1 N4 C16 121.881 3.00 +ZJK C16 N3 C3 121.881 3.00 +ZJK C13 N2 C9 121.881 3.00 +ZJK C4 C1 N4 120.513 3.00 +ZJK C4 C1 C11 118.975 1.62 +ZJK N4 C1 C11 120.513 3.00 +ZJK C3 C2 C18 120.173 1.50 +ZJK C3 C2 H1 119.759 1.50 +ZJK C18 C2 H1 120.071 1.50 +ZJK N3 C3 C7 120.513 3.00 +ZJK N3 C3 C2 120.513 3.00 +ZJK C7 C3 C2 118.975 1.62 +ZJK C12 C4 C1 120.173 1.50 +ZJK C12 C4 H2 120.071 1.50 +ZJK C1 C4 H2 119.759 1.50 +ZJK C15 C5 C20 118.975 1.62 +ZJK C15 C5 N1 120.513 3.00 +ZJK C20 C5 N1 120.513 3.00 +ZJK C12 C6 C17 119.822 1.50 +ZJK C12 C6 H3 120.089 1.50 +ZJK C17 C6 H3 120.089 1.50 +ZJK C3 C7 C10 120.173 1.50 +ZJK C3 C7 H4 119.759 1.50 +ZJK C10 C7 H4 120.071 1.50 +ZJK O1 C8 O2 109.961 3.00 +ZJK O1 C8 H5 109.611 2.15 +ZJK O1 C8 H6 109.611 2.15 +ZJK O2 C8 H5 109.611 2.15 +ZJK O2 C8 H6 109.611 2.15 +ZJK H5 C8 H6 108.220 3.00 +ZJK N2 C9 C23 120.513 3.00 +ZJK N2 C9 C21 120.513 3.00 +ZJK C23 C9 C21 118.975 1.62 +ZJK C7 C10 C14 120.425 1.50 +ZJK C7 C10 H7 119.636 1.50 +ZJK C14 C10 H7 119.939 1.50 +ZJK C1 C11 C17 120.173 1.50 +ZJK C1 C11 H8 119.759 1.50 +ZJK C17 C11 H8 120.071 1.50 +ZJK C4 C12 C6 120.425 1.50 +ZJK C4 C12 H9 119.636 1.50 +ZJK C6 C12 H9 119.939 1.50 +ZJK N1 C13 N2 111.808 3.00 +ZJK N1 C13 H10 109.454 1.50 +ZJK N1 C13 H11 109.454 1.50 +ZJK N2 C13 H10 109.454 1.50 +ZJK N2 C13 H11 109.454 1.50 +ZJK H10 C13 H11 108.281 2.24 +ZJK C10 C14 C18 119.822 1.50 +ZJK C10 C14 H12 120.089 1.50 +ZJK C18 C14 H12 120.089 1.50 +ZJK C25 C15 C5 120.173 1.50 +ZJK C25 C15 H13 120.071 1.50 +ZJK C5 C15 H13 119.759 1.50 +ZJK N4 C16 N3 111.808 3.00 +ZJK N4 C16 H14 109.454 1.50 +ZJK N4 C16 H15 109.454 1.50 +ZJK N3 C16 H14 109.454 1.50 +ZJK N3 C16 H15 109.454 1.50 +ZJK H14 C16 H15 108.281 2.24 +ZJK C6 C17 C11 120.425 1.50 +ZJK C6 C17 H16 119.939 1.50 +ZJK C11 C17 H16 119.636 1.50 +ZJK C2 C18 C14 120.425 1.50 +ZJK C2 C18 H17 119.636 1.50 +ZJK C14 C18 H17 119.939 1.50 +ZJK C26 C20 C5 120.173 1.50 +ZJK C26 C20 H18 120.071 1.50 +ZJK C5 C20 H18 119.759 1.50 +ZJK C9 C21 C28 120.173 1.50 +ZJK C9 C21 H19 119.759 1.50 +ZJK C28 C21 H19 120.071 1.50 +ZJK C9 C23 C27 120.173 1.50 +ZJK C9 C23 H20 119.759 1.50 +ZJK C27 C23 H20 120.071 1.50 +ZJK C29 C25 C15 120.425 1.50 +ZJK C29 C25 H21 119.939 1.50 +ZJK C15 C25 H21 119.636 1.50 +ZJK C29 C26 C20 120.425 1.50 +ZJK C29 C26 H22 119.939 1.50 +ZJK C20 C26 H22 119.636 1.50 +ZJK C23 C27 C30 120.425 1.50 +ZJK C23 C27 H23 119.636 1.50 +ZJK C30 C27 H23 119.939 1.50 +ZJK C21 C28 C30 120.425 1.50 +ZJK C21 C28 H24 119.636 1.50 +ZJK C30 C28 H24 119.939 1.50 +ZJK C25 C29 C26 119.822 1.50 +ZJK C25 C29 H25 120.089 1.50 +ZJK C26 C29 H25 120.089 1.50 +ZJK C27 C30 C28 119.822 1.50 +ZJK C27 C30 H26 120.089 1.50 +ZJK C28 C30 H26 120.089 1.50 +ZJK O2 RU1 N2 180.0 5.0 +ZJK O2 RU1 N3 90.0 5.0 +ZJK N2 RU1 N3 90.0 5.0 +ZJK O5 RU2 O1 65.86 5.0 +ZJK O5 RU2 N1 130.26 5.0 +ZJK O5 RU2 N4 136.32 5.0 +ZJK O1 RU2 N1 142.8 5.0 +ZJK O1 RU2 N4 130.26 5.0 +ZJK N1 RU2 N4 65.86 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +ZJK const_0 C25 C15 C5 N1 180.000 0.0 1 +ZJK const_1 C26 C20 C5 N1 180.000 0.0 1 +ZJK const_2 C4 C12 C6 C17 0.000 0.0 1 +ZJK const_3 C11 C17 C6 C12 0.000 0.0 1 +ZJK const_4 C14 C10 C7 C3 0.000 0.0 1 +ZJK const_5 C28 C21 C9 N2 180.000 0.0 1 +ZJK const_6 C27 C23 C9 N2 180.000 0.0 1 +ZJK const_7 C7 C10 C14 C18 0.000 0.0 1 +ZJK const_8 C1 C11 C17 C6 0.000 0.0 1 +ZJK const_9 C10 C14 C18 C2 0.000 0.0 1 +ZJK const_10 C5 C15 C25 C29 0.000 0.0 1 +ZJK const_11 C5 C20 C26 C29 0.000 0.0 1 +ZJK const_12 C9 C21 C28 C30 0.000 0.0 1 +ZJK const_13 C9 C23 C27 C30 0.000 0.0 1 +ZJK const_14 C15 C25 C29 C26 0.000 0.0 1 +ZJK const_15 C20 C26 C29 C25 0.000 0.0 1 +ZJK const_16 C23 C27 C30 C28 0.000 0.0 1 +ZJK sp2_sp2_1 C15 C5 N1 C13 180.000 5.0 2 +ZJK sp2_sp3_1 C5 N1 C13 N2 120.000 20.0 6 +ZJK const_17 C21 C28 C30 C27 0.000 0.0 1 +ZJK sp2_sp3_2 C1 N4 C16 N3 120.000 20.0 6 +ZJK sp2_sp2_2 C4 C1 N4 C16 180.000 5.0 2 +ZJK sp2_sp3_3 C3 N3 C16 N4 120.000 20.0 6 +ZJK sp2_sp2_3 C7 C3 N3 C16 180.000 5.0 2 +ZJK sp2_sp2_4 C23 C9 N2 C13 180.000 5.0 2 +ZJK sp2_sp3_4 C9 N2 C13 N1 120.000 20.0 6 +ZJK const_18 N4 C1 C11 C17 180.000 0.0 1 +ZJK const_19 N4 C1 C4 C12 180.000 0.0 1 +ZJK const_20 C14 C18 C2 C3 0.000 0.0 1 +ZJK const_21 C18 C2 C3 N3 180.000 0.0 1 +ZJK const_22 N3 C3 C7 C10 180.000 0.0 1 +ZJK const_23 C6 C12 C4 C1 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +ZJK plan-5 RU2 0.060 +ZJK plan-5 N1 0.060 +ZJK plan-5 C5 0.060 +ZJK plan-5 C13 0.060 +ZJK plan-6 RU2 0.060 +ZJK plan-6 N4 0.060 +ZJK plan-6 C1 0.060 +ZJK plan-6 C16 0.060 +ZJK plan-7 RU1 0.060 +ZJK plan-7 N2 0.060 +ZJK plan-7 C13 0.060 +ZJK plan-7 C9 0.060 +ZJK plan-8 RU1 0.060 +ZJK plan-8 N3 0.060 +ZJK plan-8 C16 0.060 +ZJK plan-8 C3 0.060 +ZJK plan-1 C15 0.020 +ZJK plan-1 C20 0.020 +ZJK plan-1 C25 0.020 +ZJK plan-1 C26 0.020 +ZJK plan-1 C29 0.020 +ZJK plan-1 C5 0.020 +ZJK plan-1 H13 0.020 +ZJK plan-1 H18 0.020 +ZJK plan-1 H21 0.020 +ZJK plan-1 H22 0.020 +ZJK plan-1 H25 0.020 +ZJK plan-1 N1 0.020 +ZJK plan-2 C1 0.020 +ZJK plan-2 C11 0.020 +ZJK plan-2 C12 0.020 +ZJK plan-2 C17 0.020 +ZJK plan-2 C4 0.020 +ZJK plan-2 C6 0.020 +ZJK plan-2 H16 0.020 +ZJK plan-2 H2 0.020 +ZJK plan-2 H3 0.020 +ZJK plan-2 H8 0.020 +ZJK plan-2 H9 0.020 +ZJK plan-2 N4 0.020 +ZJK plan-3 C10 0.020 +ZJK plan-3 C14 0.020 +ZJK plan-3 C18 0.020 +ZJK plan-3 C2 0.020 +ZJK plan-3 C3 0.020 +ZJK plan-3 C7 0.020 +ZJK plan-3 H1 0.020 +ZJK plan-3 H12 0.020 +ZJK plan-3 H17 0.020 +ZJK plan-3 H4 0.020 +ZJK plan-3 H7 0.020 +ZJK plan-3 N3 0.020 +ZJK plan-4 C21 0.020 +ZJK plan-4 C23 0.020 +ZJK plan-4 C27 0.020 +ZJK plan-4 C28 0.020 +ZJK plan-4 C30 0.020 +ZJK plan-4 C9 0.020 +ZJK plan-4 H19 0.020 +ZJK plan-4 H20 0.020 +ZJK plan-4 H23 0.020 +ZJK plan-4 H24 0.020 +ZJK plan-4 H26 0.020 +ZJK plan-4 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ZJK ring-1 C5 YES +ZJK ring-1 C15 YES +ZJK ring-1 C20 YES +ZJK ring-1 C25 YES +ZJK ring-1 C26 YES +ZJK ring-1 C29 YES +ZJK ring-2 C1 YES +ZJK ring-2 C4 YES +ZJK ring-2 C6 YES +ZJK ring-2 C11 YES +ZJK ring-2 C12 YES +ZJK ring-2 C17 YES +ZJK ring-3 C2 YES +ZJK ring-3 C3 YES +ZJK ring-3 C7 YES +ZJK ring-3 C10 YES +ZJK ring-3 C14 YES +ZJK ring-3 C18 YES +ZJK ring-4 C9 YES +ZJK ring-4 C21 YES +ZJK ring-4 C23 YES +ZJK ring-4 C27 YES +ZJK ring-4 C28 YES +ZJK ring-4 C30 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZJK acedrg 311 'dictionary generator' +ZJK 'acedrg_database' 12 'data source' +ZJK rdkit 2019.09.1 'Chemoinformatics tool' +ZJK servalcat 0.4.93 'optimization tool' +ZJK metalCoord 0.1.63 'metal coordination analysis' diff --git a/z/ZJO.cif b/z/ZJO.cif new file mode 100644 index 000000000..fa9ba1e8d --- /dev/null +++ b/z/ZJO.cif @@ -0,0 +1,474 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ZJO ZJO 1-oxidanyl-2,4,6,8-tetraphenyl-2,4,6,8-tetraza-1$l^{4},5$l^{3}-diruthenabicyclo[3.3.0]octane NON-POLYMER 56 31 . + +data_comp_ZJO +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ZJO RU1 RU1 RU RU 2.00 2.474 -26.878 16.550 +ZJO RU2 RU2 RU RU 3.00 2.073 -28.567 18.381 +ZJO N1 N1 N N -1 2.319 -26.866 19.713 +ZJO N4 N4 N N -1 -0.080 -28.633 18.254 +ZJO N3 N3 N N -1 -0.074 -27.199 16.175 +ZJO N2 N2 N N -1 2.281 -25.247 17.846 +ZJO C1 C1 C CR6 0 -0.663 -28.936 19.497 +ZJO C2 C2 C CR16 0 0.191 -25.508 14.515 +ZJO C3 C3 C CR6 0 -0.637 -26.461 15.111 +ZJO C4 C4 C CR16 0 0.122 -29.709 20.355 +ZJO C5 C5 C CR6 0 3.067 -27.035 20.898 +ZJO C6 C6 C CR16 0 -1.572 -29.624 22.048 +ZJO C7 C7 C CR16 0 -1.950 -26.600 14.608 +ZJO C9 C9 C CR6 0 2.301 -23.987 17.226 +ZJO C10 C10 C CR16 0 -2.385 -25.813 13.558 +ZJO C11 C11 C CR16 0 -1.908 -28.476 19.974 +ZJO C12 C12 C CR16 0 -0.346 -30.063 21.607 +ZJO C13 C13 C CH2 0 1.683 -25.649 19.142 +ZJO C14 C14 C CR16 0 -1.550 -24.883 12.989 +ZJO C15 C15 C CR16 0 3.531 -26.001 21.738 +ZJO C16 C16 C CH2 0 -0.763 -28.227 16.996 +ZJO C17 C17 C CR16 0 -2.349 -28.836 21.234 +ZJO C18 C18 C CR16 0 -0.268 -24.732 13.465 +ZJO C20 C20 C CR16 0 3.323 -28.356 21.286 +ZJO C21 C21 C CR16 0 1.523 -22.878 17.615 +ZJO C23 C23 C CR16 0 3.126 -23.851 16.104 +ZJO C25 C25 C CR16 0 4.243 -26.297 22.886 +ZJO C26 C26 C CR16 0 4.032 -28.625 22.443 +ZJO C27 C27 C CR16 0 3.191 -22.649 15.422 +ZJO C28 C28 C CR16 0 1.606 -21.688 16.916 +ZJO C29 C29 C CR16 0 4.490 -27.602 23.239 +ZJO C30 C30 C CR16 0 2.435 -21.573 15.825 +ZJO O5 O5 O O -1 3.172 -30.404 18.389 +ZJO H1 H1 H H 0 1.068 -25.397 14.828 +ZJO H2 H2 H H 0 0.957 -30.026 20.059 +ZJO H3 H3 H H 0 -1.879 -29.863 22.908 +ZJO H4 H4 H H 0 -2.536 -27.232 14.986 +ZJO H5 H5 H H 0 -3.264 -25.917 13.232 +ZJO H6 H6 H H 0 -2.452 -27.938 19.426 +ZJO H7 H7 H H 0 0.188 -30.603 22.167 +ZJO H8 H8 H H 0 0.726 -25.821 19.012 +ZJO H9 H9 H H 0 1.762 -24.908 19.777 +ZJO H10 H10 H H 0 -1.854 -24.349 12.272 +ZJO H11 H11 H H 0 3.374 -25.102 21.507 +ZJO H12 H12 H H 0 -0.894 -29.027 16.443 +ZJO H13 H13 H H 0 -1.659 -27.898 17.214 +ZJO H14 H14 H H 0 -3.191 -28.535 21.536 +ZJO H15 H15 H H 0 0.305 -24.094 13.074 +ZJO H16 H16 H H 0 3.016 -29.065 20.750 +ZJO H17 H17 H H 0 0.951 -22.941 18.360 +ZJO H18 H18 H H 0 3.649 -24.581 15.820 +ZJO H19 H19 H H 0 4.557 -25.596 23.432 +ZJO H20 H20 H H 0 4.203 -29.521 22.685 +ZJO H21 H21 H H 0 3.760 -22.569 14.674 +ZJO H22 H22 H H 0 1.088 -20.950 17.192 +ZJO H23 H23 H H 0 4.975 -27.796 24.026 +ZJO H24 H24 H H 0 2.486 -20.757 15.354 +ZJO H25 H25 H H 0 2.648 -31.054 18.620 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZJO N1 N(C[6a]C[6a]2)(CHHN) +ZJO N4 N(C[6a]C[6a]2)(CHHN) +ZJO N3 N(C[6a]C[6a]2)(CHHN) +ZJO N2 N(C[6a]C[6a]2)(CHHN) +ZJO C1 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +ZJO C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZJO C3 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +ZJO C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZJO C5 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +ZJO C6 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +ZJO C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZJO C9 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +ZJO C10 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZJO C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZJO C12 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZJO C13 C(NC[6a])2(H)2 +ZJO C14 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +ZJO C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZJO C16 C(NC[6a])2(H)2 +ZJO C17 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZJO C18 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZJO C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZJO C21 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZJO C23 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZJO C25 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZJO C26 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZJO C27 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZJO C28 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZJO C29 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +ZJO C30 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +ZJO O5 O(H) +ZJO H1 H(C[6a]C[6a]2) +ZJO H2 H(C[6a]C[6a]2) +ZJO H3 H(C[6a]C[6a]2) +ZJO H4 H(C[6a]C[6a]2) +ZJO H5 H(C[6a]C[6a]2) +ZJO H6 H(C[6a]C[6a]2) +ZJO H7 H(C[6a]C[6a]2) +ZJO H8 H(CHNN) +ZJO H9 H(CHNN) +ZJO H10 H(C[6a]C[6a]2) +ZJO H11 H(C[6a]C[6a]2) +ZJO H12 H(CHNN) +ZJO H13 H(CHNN) +ZJO H14 H(C[6a]C[6a]2) +ZJO H15 H(C[6a]C[6a]2) +ZJO H16 H(C[6a]C[6a]2) +ZJO H17 H(C[6a]C[6a]2) +ZJO H18 H(C[6a]C[6a]2) +ZJO H19 H(C[6a]C[6a]2) +ZJO H20 H(C[6a]C[6a]2) +ZJO H21 H(C[6a]C[6a]2) +ZJO H22 H(C[6a]C[6a]2) +ZJO H23 H(C[6a]C[6a]2) +ZJO H24 H(C[6a]C[6a]2) +ZJO H25 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ZJO N3 RU1 SINGLE n 2.17 0.2 2.17 0.2 +ZJO RU1 N2 SINGLE n 2.17 0.2 2.17 0.2 +ZJO N4 RU2 SINGLE n 2.09 0.09 2.09 0.09 +ZJO RU2 N1 SINGLE n 2.09 0.09 2.09 0.09 +ZJO RU2 O5 SINGLE n 2.140 0.04 2.140 0.04 +ZJO C10 C14 DOUBLE y 1.376 0.0151 1.376 0.0151 +ZJO C14 C18 SINGLE y 1.377 0.0146 1.377 0.0146 +ZJO C7 C10 SINGLE y 1.383 0.0107 1.383 0.0107 +ZJO C2 C18 DOUBLE y 1.383 0.0107 1.383 0.0107 +ZJO C3 C7 DOUBLE y 1.396 0.0192 1.396 0.0192 +ZJO C2 C3 SINGLE y 1.396 0.0192 1.396 0.0192 +ZJO N3 C3 SINGLE n 1.383 0.0200 1.383 0.0200 +ZJO C27 C30 DOUBLE y 1.376 0.0151 1.376 0.0151 +ZJO C23 C27 SINGLE y 1.383 0.0107 1.383 0.0107 +ZJO C28 C30 SINGLE y 1.376 0.0151 1.376 0.0151 +ZJO C9 C23 DOUBLE y 1.396 0.0192 1.396 0.0192 +ZJO N3 C16 SINGLE n 1.473 0.0185 1.473 0.0185 +ZJO C21 C28 DOUBLE y 1.383 0.0107 1.383 0.0107 +ZJO C9 C21 SINGLE y 1.396 0.0192 1.396 0.0192 +ZJO N2 C9 SINGLE n 1.383 0.0200 1.383 0.0200 +ZJO N4 C16 SINGLE n 1.473 0.0185 1.473 0.0185 +ZJO N2 C13 SINGLE n 1.473 0.0185 1.473 0.0185 +ZJO N4 C1 SINGLE n 1.383 0.0200 1.383 0.0200 +ZJO N1 C13 SINGLE n 1.473 0.0185 1.473 0.0185 +ZJO C1 C4 DOUBLE y 1.396 0.0192 1.396 0.0192 +ZJO C1 C11 SINGLE y 1.396 0.0192 1.396 0.0192 +ZJO N1 C5 SINGLE n 1.383 0.0200 1.383 0.0200 +ZJO C4 C12 SINGLE y 1.383 0.0107 1.383 0.0107 +ZJO C11 C17 DOUBLE y 1.383 0.0107 1.383 0.0107 +ZJO C5 C15 DOUBLE y 1.396 0.0192 1.396 0.0192 +ZJO C5 C20 SINGLE y 1.396 0.0192 1.396 0.0192 +ZJO C6 C12 DOUBLE y 1.376 0.0151 1.376 0.0151 +ZJO C6 C17 SINGLE y 1.376 0.0151 1.376 0.0151 +ZJO C15 C25 SINGLE y 1.383 0.0107 1.383 0.0107 +ZJO C20 C26 DOUBLE y 1.383 0.0107 1.383 0.0107 +ZJO C25 C29 DOUBLE y 1.376 0.0151 1.376 0.0151 +ZJO C26 C29 SINGLE y 1.376 0.0151 1.376 0.0151 +ZJO C2 H1 SINGLE n 1.085 0.0150 0.942 0.0189 +ZJO C4 H2 SINGLE n 1.085 0.0150 0.942 0.0189 +ZJO C6 H3 SINGLE n 1.085 0.0150 0.944 0.0170 +ZJO C7 H4 SINGLE n 1.085 0.0150 0.942 0.0189 +ZJO C10 H5 SINGLE n 1.085 0.0150 0.943 0.0195 +ZJO C11 H6 SINGLE n 1.085 0.0150 0.942 0.0189 +ZJO C12 H7 SINGLE n 1.085 0.0150 0.943 0.0195 +ZJO C13 H8 SINGLE n 1.092 0.0100 0.981 0.0173 +ZJO C13 H9 SINGLE n 1.092 0.0100 0.981 0.0173 +ZJO C14 H10 SINGLE n 1.085 0.0150 0.944 0.0170 +ZJO C15 H11 SINGLE n 1.085 0.0150 0.942 0.0189 +ZJO C16 H12 SINGLE n 1.092 0.0100 0.981 0.0173 +ZJO C16 H13 SINGLE n 1.092 0.0100 0.981 0.0173 +ZJO C17 H14 SINGLE n 1.085 0.0150 0.943 0.0195 +ZJO C18 H15 SINGLE n 1.085 0.0150 0.943 0.0195 +ZJO C20 H16 SINGLE n 1.085 0.0150 0.942 0.0189 +ZJO C21 H17 SINGLE n 1.085 0.0150 0.942 0.0189 +ZJO C23 H18 SINGLE n 1.085 0.0150 0.942 0.0189 +ZJO C25 H19 SINGLE n 1.085 0.0150 0.943 0.0195 +ZJO C26 H20 SINGLE n 1.085 0.0150 0.943 0.0195 +ZJO C27 H21 SINGLE n 1.085 0.0150 0.943 0.0195 +ZJO C28 H22 SINGLE n 1.085 0.0150 0.943 0.0195 +ZJO C29 H23 SINGLE n 1.085 0.0150 0.944 0.0170 +ZJO C30 H24 SINGLE n 1.085 0.0150 0.944 0.0170 +ZJO O5 H25 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ZJO RU1 N3 C3 119.0595 5.0 +ZJO RU1 N3 C16 119.0595 5.0 +ZJO RU1 N2 C9 119.0595 5.0 +ZJO RU1 N2 C13 119.0595 5.0 +ZJO RU2 N4 C16 119.0595 5.0 +ZJO RU2 N4 C1 119.0595 5.0 +ZJO RU2 N1 C13 119.0595 5.0 +ZJO RU2 N1 C5 119.0595 5.0 +ZJO RU2 O5 H25 109.47 5.0 +ZJO C13 N1 C5 121.881 3.00 +ZJO C16 N4 C1 121.881 3.00 +ZJO C3 N3 C16 121.881 3.00 +ZJO C9 N2 C13 121.881 3.00 +ZJO N4 C1 C4 120.513 3.00 +ZJO N4 C1 C11 120.513 3.00 +ZJO C4 C1 C11 118.975 1.62 +ZJO C18 C2 C3 120.173 1.50 +ZJO C18 C2 H1 120.071 1.50 +ZJO C3 C2 H1 119.759 1.50 +ZJO C7 C3 C2 118.975 1.62 +ZJO C7 C3 N3 120.513 3.00 +ZJO C2 C3 N3 120.513 3.00 +ZJO C1 C4 C12 120.173 1.50 +ZJO C1 C4 H2 119.759 1.50 +ZJO C12 C4 H2 120.071 1.50 +ZJO N1 C5 C15 120.513 3.00 +ZJO N1 C5 C20 120.513 3.00 +ZJO C15 C5 C20 118.975 1.62 +ZJO C12 C6 C17 119.822 1.50 +ZJO C12 C6 H3 120.089 1.50 +ZJO C17 C6 H3 120.089 1.50 +ZJO C10 C7 C3 120.173 1.50 +ZJO C10 C7 H4 120.071 1.50 +ZJO C3 C7 H4 119.759 1.50 +ZJO C23 C9 C21 118.975 1.62 +ZJO C23 C9 N2 120.513 3.00 +ZJO C21 C9 N2 120.513 3.00 +ZJO C14 C10 C7 120.425 1.50 +ZJO C14 C10 H5 119.939 1.50 +ZJO C7 C10 H5 119.636 1.50 +ZJO C1 C11 C17 120.173 1.50 +ZJO C1 C11 H6 119.759 1.50 +ZJO C17 C11 H6 120.071 1.50 +ZJO C4 C12 C6 120.425 1.50 +ZJO C4 C12 H7 119.636 1.50 +ZJO C6 C12 H7 119.939 1.50 +ZJO N2 C13 N1 111.808 3.00 +ZJO N2 C13 H8 109.454 1.50 +ZJO N2 C13 H9 109.454 1.50 +ZJO N1 C13 H8 109.454 1.50 +ZJO N1 C13 H9 109.454 1.50 +ZJO H8 C13 H9 108.281 2.24 +ZJO C10 C14 C18 119.822 1.50 +ZJO C10 C14 H10 120.089 1.50 +ZJO C18 C14 H10 120.089 1.50 +ZJO C5 C15 C25 120.173 1.50 +ZJO C5 C15 H11 119.759 1.50 +ZJO C25 C15 H11 120.071 1.50 +ZJO N3 C16 N4 111.808 3.00 +ZJO N3 C16 H12 109.454 1.50 +ZJO N3 C16 H13 109.454 1.50 +ZJO N4 C16 H12 109.454 1.50 +ZJO N4 C16 H13 109.454 1.50 +ZJO H12 C16 H13 108.281 2.24 +ZJO C11 C17 C6 120.425 1.50 +ZJO C11 C17 H14 119.636 1.50 +ZJO C6 C17 H14 119.939 1.50 +ZJO C14 C18 C2 120.425 1.50 +ZJO C14 C18 H15 119.939 1.50 +ZJO C2 C18 H15 119.636 1.50 +ZJO C5 C20 C26 120.173 1.50 +ZJO C5 C20 H16 119.759 1.50 +ZJO C26 C20 H16 120.071 1.50 +ZJO C28 C21 C9 120.173 1.50 +ZJO C28 C21 H17 120.071 1.50 +ZJO C9 C21 H17 119.759 1.50 +ZJO C27 C23 C9 120.173 1.50 +ZJO C27 C23 H18 120.071 1.50 +ZJO C9 C23 H18 119.759 1.50 +ZJO C15 C25 C29 120.425 1.50 +ZJO C15 C25 H19 119.636 1.50 +ZJO C29 C25 H19 119.939 1.50 +ZJO C20 C26 C29 120.425 1.50 +ZJO C20 C26 H20 119.636 1.50 +ZJO C29 C26 H20 119.939 1.50 +ZJO C30 C27 C23 120.425 1.50 +ZJO C30 C27 H21 119.939 1.50 +ZJO C23 C27 H21 119.636 1.50 +ZJO C30 C28 C21 120.425 1.50 +ZJO C30 C28 H22 119.939 1.50 +ZJO C21 C28 H22 119.636 1.50 +ZJO C25 C29 C26 119.822 1.50 +ZJO C25 C29 H23 120.089 1.50 +ZJO C26 C29 H23 120.089 1.50 +ZJO C27 C30 C28 119.822 1.50 +ZJO C27 C30 H24 120.089 1.50 +ZJO C28 C30 H24 120.089 1.50 +ZJO N1 RU2 N4 97.65 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +ZJO sp2_sp3_1 C5 N1 C13 N2 120.000 20.0 6 +ZJO sp2_sp2_1 C15 C5 N1 C13 180.000 5.0 2 +ZJO const_0 C14 C10 C7 C3 0.000 0.0 1 +ZJO const_1 C28 C21 C9 N2 180.000 0.0 1 +ZJO const_2 C27 C23 C9 N2 180.000 0.0 1 +ZJO const_3 C7 C10 C14 C18 0.000 0.0 1 +ZJO const_4 C1 C11 C17 C6 0.000 0.0 1 +ZJO const_5 C10 C14 C18 C2 0.000 0.0 1 +ZJO const_6 C5 C15 C25 C29 0.000 0.0 1 +ZJO sp2_sp3_2 C1 N4 C16 N3 120.000 20.0 6 +ZJO sp2_sp2_2 C4 C1 N4 C16 180.000 5.0 2 +ZJO const_7 C5 C20 C26 C29 0.000 0.0 1 +ZJO const_8 C9 C21 C28 C30 0.000 0.0 1 +ZJO const_9 C9 C23 C27 C30 0.000 0.0 1 +ZJO const_10 C15 C25 C29 C26 0.000 0.0 1 +ZJO const_11 C20 C26 C29 C25 0.000 0.0 1 +ZJO const_12 C23 C27 C30 C28 0.000 0.0 1 +ZJO const_13 C21 C28 C30 C27 0.000 0.0 1 +ZJO sp2_sp3_3 C3 N3 C16 N4 120.000 20.0 6 +ZJO sp2_sp2_3 C7 C3 N3 C16 180.000 5.0 2 +ZJO sp2_sp2_4 C23 C9 N2 C13 180.000 5.0 2 +ZJO sp2_sp3_4 C9 N2 C13 N1 120.000 20.0 6 +ZJO const_14 N4 C1 C11 C17 180.000 0.0 1 +ZJO const_15 N4 C1 C4 C12 180.000 0.0 1 +ZJO const_16 C14 C18 C2 C3 0.000 0.0 1 +ZJO const_17 C18 C2 C3 N3 180.000 0.0 1 +ZJO const_18 N3 C3 C7 C10 180.000 0.0 1 +ZJO const_19 C6 C12 C4 C1 0.000 0.0 1 +ZJO const_20 C25 C15 C5 N1 180.000 0.0 1 +ZJO const_21 C26 C20 C5 N1 180.000 0.0 1 +ZJO const_22 C4 C12 C6 C17 0.000 0.0 1 +ZJO const_23 C11 C17 C6 C12 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +ZJO plan-5 RU1 0.060 +ZJO plan-5 N3 0.060 +ZJO plan-5 C3 0.060 +ZJO plan-5 C16 0.060 +ZJO plan-6 RU1 0.060 +ZJO plan-6 N2 0.060 +ZJO plan-6 C9 0.060 +ZJO plan-6 C13 0.060 +ZJO plan-7 RU2 0.060 +ZJO plan-7 N4 0.060 +ZJO plan-7 C16 0.060 +ZJO plan-7 C1 0.060 +ZJO plan-8 RU2 0.060 +ZJO plan-8 N1 0.060 +ZJO plan-8 C13 0.060 +ZJO plan-8 C5 0.060 +ZJO plan-1 C10 0.020 +ZJO plan-1 C14 0.020 +ZJO plan-1 C18 0.020 +ZJO plan-1 C2 0.020 +ZJO plan-1 C3 0.020 +ZJO plan-1 C7 0.020 +ZJO plan-1 H1 0.020 +ZJO plan-1 H10 0.020 +ZJO plan-1 H15 0.020 +ZJO plan-1 H4 0.020 +ZJO plan-1 H5 0.020 +ZJO plan-1 N3 0.020 +ZJO plan-2 C21 0.020 +ZJO plan-2 C23 0.020 +ZJO plan-2 C27 0.020 +ZJO plan-2 C28 0.020 +ZJO plan-2 C30 0.020 +ZJO plan-2 C9 0.020 +ZJO plan-2 H17 0.020 +ZJO plan-2 H18 0.020 +ZJO plan-2 H21 0.020 +ZJO plan-2 H22 0.020 +ZJO plan-2 H24 0.020 +ZJO plan-2 N2 0.020 +ZJO plan-3 C1 0.020 +ZJO plan-3 C11 0.020 +ZJO plan-3 C12 0.020 +ZJO plan-3 C17 0.020 +ZJO plan-3 C4 0.020 +ZJO plan-3 C6 0.020 +ZJO plan-3 H14 0.020 +ZJO plan-3 H2 0.020 +ZJO plan-3 H3 0.020 +ZJO plan-3 H6 0.020 +ZJO plan-3 H7 0.020 +ZJO plan-3 N4 0.020 +ZJO plan-4 C15 0.020 +ZJO plan-4 C20 0.020 +ZJO plan-4 C25 0.020 +ZJO plan-4 C26 0.020 +ZJO plan-4 C29 0.020 +ZJO plan-4 C5 0.020 +ZJO plan-4 H11 0.020 +ZJO plan-4 H16 0.020 +ZJO plan-4 H19 0.020 +ZJO plan-4 H20 0.020 +ZJO plan-4 H23 0.020 +ZJO plan-4 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ZJO ring-1 C2 YES +ZJO ring-1 C3 YES +ZJO ring-1 C7 YES +ZJO ring-1 C10 YES +ZJO ring-1 C14 YES +ZJO ring-1 C18 YES +ZJO ring-2 C9 YES +ZJO ring-2 C21 YES +ZJO ring-2 C23 YES +ZJO ring-2 C27 YES +ZJO ring-2 C28 YES +ZJO ring-2 C30 YES +ZJO ring-3 C1 YES +ZJO ring-3 C4 YES +ZJO ring-3 C6 YES +ZJO ring-3 C11 YES +ZJO ring-3 C12 YES +ZJO ring-3 C17 YES +ZJO ring-4 C5 YES +ZJO ring-4 C15 YES +ZJO ring-4 C20 YES +ZJO ring-4 C25 YES +ZJO ring-4 C26 YES +ZJO ring-4 C29 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZJO acedrg 311 'dictionary generator' +ZJO 'acedrg_database' 12 'data source' +ZJO rdkit 2019.09.1 'Chemoinformatics tool' +ZJO servalcat 0.4.93 'optimization tool' +ZJO metalCoord 0.1.63 'metal coordination analysis' diff --git a/z/ZJZ.cif b/z/ZJZ.cif new file mode 100644 index 000000000..f60c91541 --- /dev/null +++ b/z/ZJZ.cif @@ -0,0 +1,321 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ZJZ ZJZ . NON-POLYMER 32 20 . + +data_comp_ZJZ +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ZJZ PT1 PT1 PT PT 1.00 33.012 1.920 10.130 +ZJZ CL1 CL1 CL CL 0 33.627 8.692 6.016 +ZJZ C12 C12 C CR6 0 32.550 7.768 7.027 +ZJZ C13 C13 C CR16 0 33.012 6.632 7.646 +ZJZ C8 C8 C CR6 0 32.164 5.825 8.425 +ZJZ C9 C9 C CR6 0 30.837 6.295 8.647 +ZJZ N14 N14 N NH2 0 29.933 5.622 9.427 +ZJZ C10 C10 C CR16 0 30.397 7.472 8.002 +ZJZ C11 C11 C CR16 0 31.253 8.201 7.207 +ZJZ C7 C7 C C 0 32.719 4.597 9.107 +ZJZ N8 N8 N N 1 32.129 3.442 9.081 +ZJZ N9 N9 N NH1 0 31.078 3.039 8.272 +ZJZ C22 C22 C C 0 30.584 1.780 8.398 +ZJZ N24 N24 N NH2 0 29.561 1.439 7.629 +ZJZ S23 S23 S S1 0 31.267 0.700 9.485 +ZJZ C4 C4 C CR6 -1 34.356 3.309 10.443 +ZJZ C5 C5 C CR6 0 33.946 4.545 9.965 +ZJZ C3 C3 C CR16 0 35.476 3.195 11.250 +ZJZ C2 C2 C CR16 0 36.165 4.319 11.629 +ZJZ C1 C1 C CR16 0 35.749 5.557 11.190 +ZJZ C6 C6 C CR16 0 34.637 5.687 10.376 +ZJZ H1 H1 H H 0 33.895 6.349 7.493 +ZJZ H2 H2 H H 0 30.164 4.923 9.904 +ZJZ H3 H3 H H 0 29.090 5.878 9.462 +ZJZ H4 H4 H H 0 29.507 7.768 8.131 +ZJZ H5 H5 H H 0 30.953 8.986 6.788 +ZJZ H6 H6 H H 0 30.738 3.596 7.662 +ZJZ H7 H7 H H 0 29.220 0.621 7.691 +ZJZ H8 H8 H H 0 29.205 2.010 7.050 +ZJZ H10 H10 H H 0 35.765 2.352 11.556 +ZJZ H11 H11 H H 0 36.924 4.248 12.186 +ZJZ H13 H13 H H 0 36.226 6.329 11.451 +ZJZ H14 H14 H H 0 34.376 6.542 10.091 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZJZ CL1 Cl(C[6a]C[6a]2) +ZJZ C12 C[6a](C[6a]C[6a]H)2(Cl){1|H<1>,2|C<3>} +ZJZ C13 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<3>} +ZJZ C8 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[6a]N){1|Cl<1>,1|C<3>,1|H<1>} +ZJZ C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHH){1|C<3>,2|H<1>} +ZJZ N14 N(C[6a]C[6a]2)(H)2 +ZJZ C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|Cl<1>,2|C<3>} +ZJZ C11 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +ZJZ C7 C(C[6a]C[6a]2)2(NN) +ZJZ N8 N(CC[6a]2)(NCH) +ZJZ N9 N(CNS)(NC)(H) +ZJZ C22 C(NHH)(NHN)(S) +ZJZ N24 N(CNS)(H)2 +ZJZ S23 S(CNN) +ZJZ C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +ZJZ C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(CC[6a]N){1|C<3>,2|H<1>} +ZJZ C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +ZJZ C2 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +ZJZ C1 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +ZJZ C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>} +ZJZ H1 H(C[6a]C[6a]2) +ZJZ H2 H(NC[6a]H) +ZJZ H3 H(NC[6a]H) +ZJZ H4 H(C[6a]C[6a]2) +ZJZ H5 H(C[6a]C[6a]2) +ZJZ H6 H(NCN) +ZJZ H7 H(NCH) +ZJZ H8 H(NCH) +ZJZ H10 H(C[6a]C[6a]2) +ZJZ H11 H(C[6a]C[6a]2) +ZJZ H13 H(C[6a]C[6a]2) +ZJZ H14 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ZJZ S23 PT1 SINGLE n 2.29 0.07 2.29 0.07 +ZJZ N8 PT1 SINGLE n 2.08 0.05 2.08 0.05 +ZJZ PT1 C4 SINGLE n 2.03 0.06 2.03 0.06 +ZJZ CL1 C12 SINGLE n 1.742 0.0100 1.742 0.0100 +ZJZ C12 C11 DOUBLE y 1.382 0.0108 1.382 0.0108 +ZJZ C12 C13 SINGLE y 1.376 0.0134 1.376 0.0134 +ZJZ C10 C11 SINGLE y 1.379 0.0170 1.379 0.0170 +ZJZ C22 N24 SINGLE n 1.322 0.0100 1.322 0.0100 +ZJZ C13 C8 DOUBLE y 1.404 0.0121 1.404 0.0121 +ZJZ C9 C10 DOUBLE y 1.410 0.0100 1.410 0.0100 +ZJZ N9 C22 SINGLE n 1.352 0.0128 1.352 0.0128 +ZJZ C22 S23 DOUBLE n 1.674 0.0190 1.674 0.0190 +ZJZ N8 N9 SINGLE n 1.382 0.0100 1.382 0.0100 +ZJZ C8 C9 SINGLE y 1.418 0.0100 1.418 0.0100 +ZJZ C8 C7 SINGLE n 1.481 0.0177 1.481 0.0177 +ZJZ C9 N14 SINGLE n 1.359 0.0162 1.359 0.0162 +ZJZ C7 N8 DOUBLE n 1.290 0.0100 1.290 0.0100 +ZJZ C7 C5 SINGLE n 1.490 0.0100 1.490 0.0100 +ZJZ C4 C5 DOUBLE y 1.391 0.0200 1.391 0.0200 +ZJZ C5 C6 SINGLE y 1.390 0.0140 1.390 0.0140 +ZJZ C4 C3 SINGLE y 1.391 0.0200 1.391 0.0200 +ZJZ C1 C6 DOUBLE y 1.382 0.0111 1.382 0.0111 +ZJZ C3 C2 DOUBLE y 1.372 0.0133 1.372 0.0133 +ZJZ C2 C1 SINGLE y 1.376 0.0151 1.376 0.0151 +ZJZ C13 H1 SINGLE n 1.085 0.0150 0.939 0.0139 +ZJZ N14 H2 SINGLE n 1.013 0.0120 0.880 0.0200 +ZJZ N14 H3 SINGLE n 1.013 0.0120 0.880 0.0200 +ZJZ C10 H4 SINGLE n 1.085 0.0150 0.946 0.0200 +ZJZ C11 H5 SINGLE n 1.085 0.0150 0.939 0.0138 +ZJZ N9 H6 SINGLE n 1.013 0.0120 0.894 0.0200 +ZJZ N24 H7 SINGLE n 1.013 0.0120 0.887 0.0200 +ZJZ N24 H8 SINGLE n 1.013 0.0120 0.887 0.0200 +ZJZ C3 H10 SINGLE n 1.085 0.0150 0.943 0.0200 +ZJZ C2 H11 SINGLE n 1.085 0.0150 0.944 0.0172 +ZJZ C1 H13 SINGLE n 1.085 0.0150 0.945 0.0183 +ZJZ C6 H14 SINGLE n 1.085 0.0150 0.942 0.0169 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ZJZ PT1 S23 C22 109.47 5.0 +ZJZ PT1 N8 N9 120.9560 5.0 +ZJZ PT1 N8 C7 120.9560 5.0 +ZJZ PT1 C4 C5 119.8795 5.0 +ZJZ PT1 C4 C3 119.8795 5.0 +ZJZ CL1 C12 C11 119.334 1.50 +ZJZ CL1 C12 C13 119.506 1.50 +ZJZ C11 C12 C13 121.160 1.50 +ZJZ C12 C13 C8 120.992 1.50 +ZJZ C12 C13 H1 119.733 1.50 +ZJZ C8 C13 H1 119.275 1.50 +ZJZ C13 C8 C9 118.529 2.03 +ZJZ C13 C8 C7 119.906 1.50 +ZJZ C9 C8 C7 121.565 1.50 +ZJZ C10 C9 C8 119.902 3.00 +ZJZ C10 C9 N14 118.469 1.50 +ZJZ C8 C9 N14 121.629 1.50 +ZJZ C9 N14 H2 119.992 3.00 +ZJZ C9 N14 H3 119.992 3.00 +ZJZ H2 N14 H3 120.017 3.00 +ZJZ C11 C10 C9 119.992 1.50 +ZJZ C11 C10 H4 120.294 1.50 +ZJZ C9 C10 H4 119.714 1.50 +ZJZ C12 C11 C10 119.426 1.50 +ZJZ C12 C11 H5 120.370 1.50 +ZJZ C10 C11 H5 120.204 1.50 +ZJZ C8 C7 N8 120.363 3.00 +ZJZ C8 C7 C5 118.468 3.00 +ZJZ N8 C7 C5 121.169 3.00 +ZJZ N9 N8 C7 118.088 2.68 +ZJZ C22 N9 N8 119.997 1.61 +ZJZ C22 N9 H6 120.183 3.00 +ZJZ N8 N9 H6 119.820 3.00 +ZJZ N24 C22 N9 116.574 1.50 +ZJZ N24 C22 S23 121.713 3.00 +ZJZ N9 C22 S23 121.713 3.00 +ZJZ C22 N24 H7 119.941 3.00 +ZJZ C22 N24 H8 119.941 3.00 +ZJZ H7 N24 H8 120.118 3.00 +ZJZ C5 C4 C3 120.241 3.00 +ZJZ C7 C5 C4 119.550 1.50 +ZJZ C7 C5 C6 120.210 1.50 +ZJZ C4 C5 C6 120.241 1.50 +ZJZ C4 C3 C2 120.241 1.50 +ZJZ C4 C3 H10 120.578 1.50 +ZJZ C2 C3 H10 119.182 1.50 +ZJZ C3 C2 C1 119.466 1.50 +ZJZ C3 C2 H11 120.534 1.50 +ZJZ C1 C2 H11 120.000 1.50 +ZJZ C6 C1 C2 120.392 1.50 +ZJZ C6 C1 H13 119.749 1.50 +ZJZ C2 C1 H13 119.859 1.50 +ZJZ C5 C6 C1 119.421 1.50 +ZJZ C5 C6 H14 120.840 1.50 +ZJZ C1 C6 H14 119.739 1.50 +ZJZ N8 PT1 S23 90.0 5.0 +ZJZ N8 PT1 C4 90.0 5.0 +ZJZ S23 PT1 C4 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +ZJZ sp2_sp2_1 N24 C22 N9 N8 180.000 5.0 2 +ZJZ sp2_sp2_2 N9 C22 N24 H7 180.000 5.0 2 +ZJZ const_0 C3 C4 C5 C7 180.000 0.0 1 +ZJZ const_1 C2 C3 C4 C5 0.000 0.0 1 +ZJZ const_2 C7 C5 C6 C1 180.000 0.0 1 +ZJZ const_3 C1 C2 C3 C4 0.000 0.0 1 +ZJZ const_4 C6 C1 C2 C3 0.000 0.0 1 +ZJZ const_5 C2 C1 C6 C5 0.000 0.0 1 +ZJZ const_6 CL1 C12 C13 C8 180.000 0.0 1 +ZJZ const_7 C10 C11 C12 CL1 180.000 0.0 1 +ZJZ const_8 C12 C13 C8 C7 180.000 0.0 1 +ZJZ const_9 C7 C8 C9 N14 0.000 0.0 1 +ZJZ sp2_sp2_3 N8 C7 C8 C13 0.000 5.0 2 +ZJZ sp2_sp2_4 C10 C9 N14 H2 180.000 5.0 2 +ZJZ const_10 C11 C10 C9 N14 180.000 0.0 1 +ZJZ const_11 C9 C10 C11 C12 0.000 0.0 1 +ZJZ sp2_sp2_5 C4 C5 C7 N8 180.000 5.0 2 +ZJZ sp2_sp2_6 C8 C7 N8 N9 180.000 5.0 2 +ZJZ sp2_sp2_7 C7 N8 N9 C22 180.000 5.0 2 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +ZJZ plan-8 PT1 0.060 +ZJZ plan-8 N8 0.060 +ZJZ plan-8 N9 0.060 +ZJZ plan-8 C7 0.060 +ZJZ plan-9 PT1 0.060 +ZJZ plan-9 C4 0.060 +ZJZ plan-9 C5 0.060 +ZJZ plan-9 C3 0.060 +ZJZ plan-1 C1 0.020 +ZJZ plan-1 C2 0.020 +ZJZ plan-1 C3 0.020 +ZJZ plan-1 C4 0.020 +ZJZ plan-1 C5 0.020 +ZJZ plan-1 C6 0.020 +ZJZ plan-1 C7 0.020 +ZJZ plan-1 H10 0.020 +ZJZ plan-1 H11 0.020 +ZJZ plan-1 H13 0.020 +ZJZ plan-1 H14 0.020 +ZJZ plan-2 C10 0.020 +ZJZ plan-2 C11 0.020 +ZJZ plan-2 C12 0.020 +ZJZ plan-2 C13 0.020 +ZJZ plan-2 C7 0.020 +ZJZ plan-2 C8 0.020 +ZJZ plan-2 C9 0.020 +ZJZ plan-2 CL1 0.020 +ZJZ plan-2 H1 0.020 +ZJZ plan-2 H4 0.020 +ZJZ plan-2 H5 0.020 +ZJZ plan-2 N14 0.020 +ZJZ plan-3 C9 0.020 +ZJZ plan-3 H2 0.020 +ZJZ plan-3 H3 0.020 +ZJZ plan-3 N14 0.020 +ZJZ plan-4 C5 0.020 +ZJZ plan-4 C7 0.020 +ZJZ plan-4 C8 0.020 +ZJZ plan-4 N8 0.020 +ZJZ plan-5 C22 0.020 +ZJZ plan-5 H6 0.020 +ZJZ plan-5 N8 0.020 +ZJZ plan-5 N9 0.020 +ZJZ plan-6 C22 0.020 +ZJZ plan-6 N24 0.020 +ZJZ plan-6 N9 0.020 +ZJZ plan-6 S23 0.020 +ZJZ plan-7 C22 0.020 +ZJZ plan-7 H7 0.020 +ZJZ plan-7 H8 0.020 +ZJZ plan-7 N24 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ZJZ ring-1 C4 YES +ZJZ ring-1 C5 YES +ZJZ ring-1 C3 YES +ZJZ ring-1 C2 YES +ZJZ ring-1 C1 YES +ZJZ ring-1 C6 YES +ZJZ ring-2 C12 YES +ZJZ ring-2 C13 YES +ZJZ ring-2 C8 YES +ZJZ ring-2 C9 YES +ZJZ ring-2 C10 YES +ZJZ ring-2 C11 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZJZ acedrg 311 'dictionary generator' +ZJZ 'acedrg_database' 12 'data source' +ZJZ rdkit 2019.09.1 'Chemoinformatics tool' +ZJZ servalcat 0.4.93 'optimization tool' +ZJZ metalCoord 0.1.63 'metal coordination analysis' diff --git a/z/ZKG.cif b/z/ZKG.cif new file mode 100644 index 000000000..36f9950a0 --- /dev/null +++ b/z/ZKG.cif @@ -0,0 +1,455 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ZKG ZKG "ZIRCONIUM(IV) PHOSPHOTUNGSTATE KEGGIN" NON-POLYMER 40 40 . + +data_comp_ZKG +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ZKG W22 W22 W W 10.00 -20.947 -18.779 -2.410 +ZKG W18 W18 W W 11.00 -22.993 -20.962 -2.562 +ZKG W19 W19 W W 11.00 -23.113 -18.927 -0.402 +ZKG W20 W20 W W 10.00 -19.104 -18.777 -0.449 +ZKG W21 W21 W W 10.00 -18.983 -20.611 -2.413 +ZKG W15 W15 W W 11.00 -19.122 -20.964 1.548 +ZKG W14 W14 W W 11.00 -21.280 -18.948 1.555 +ZKG W17 W17 W W 11.00 -21.025 -22.798 -2.569 +ZKG W16 W16 W W 11.00 -18.980 -22.791 -0.411 +ZKG ZR1 ZR1 ZR ZR 8.00 -23.668 -23.664 -0.680 +ZKG W13 W13 W W 11.00 -20.957 -22.933 1.411 +ZKG W12 W12 W W 11.00 -23.120 -20.912 1.418 +ZKG O74 O74 O O -1 -21.246 -17.540 -3.595 +ZKG O67 O67 O O -2 -22.040 -19.743 -3.358 +ZKG O68 O68 O O -2 -22.150 -17.952 -1.469 +ZKG O69 O69 O O -2 -19.774 -17.736 -1.668 +ZKG O73 O73 O O -2 -19.665 -19.371 -3.419 +ZKG O62 O62 O O 0 -20.142 -19.886 -1.320 +ZKG O70 O70 O O -1 -17.945 -17.535 -0.076 +ZKG O64 O64 O O -2 -18.226 -19.742 0.698 +ZKG O63 O63 O O -2 -20.124 -17.969 0.702 +ZKG O72 O72 O O -1 -17.729 -20.823 -3.600 +ZKG O66 O66 O O -2 -19.876 -21.760 -3.364 +ZKG O71 O71 O O -2 -18.024 -19.362 -1.678 +ZKG O65 O65 O O -2 -18.077 -21.759 -1.476 +ZKG P2 P2 P P 0 -21.036 -20.845 -0.507 +ZKG O61 O61 O OP -1 -21.854 -21.718 -1.476 +ZKG O55 O55 O O -2 -22.246 -22.130 -3.609 +ZKG O56 O56 O O -1 -24.096 -20.591 -3.856 +ZKG O78 O78 O O -2 -24.169 -22.194 -2.196 +ZKG O77 O77 O O -2 -22.173 -24.057 -2.206 +ZKG O54 O54 O O -1 -20.582 -23.867 -3.868 +ZKG O53 O53 O O -2 -19.845 -23.671 -1.637 +ZKG O76 O76 O O -2 -21.887 -24.054 0.457 +ZKG O60 O60 O OP -1 -20.157 -21.758 0.377 +ZKG O52 O52 O O -1 -17.712 -23.946 -0.701 +ZKG O51 O51 O O -2 -18.027 -22.135 0.883 +ZKG O45 O45 O O -2 -19.632 -23.866 0.787 +ZKG O50 O50 O O -1 -17.975 -20.683 2.826 +ZKG O49 O49 O O -2 -20.167 -19.923 2.460 +ZKG O44 O44 O O -2 -19.823 -22.220 2.515 +ZKG O42 O42 O O -1 -21.196 -24.162 2.619 +ZKG O41 O41 O O -2 -22.221 -22.121 2.277 +ZKG O75 O75 O O -2 -24.177 -21.916 0.466 +ZKG O40 O40 O O -1 -24.327 -21.245 2.627 +ZKG O59 O59 O OP -1 -22.003 -20.033 0.383 +ZKG O58 O58 O O -1 -24.353 -17.738 -0.682 +ZKG O47 O47 O O -2 -22.524 -17.933 0.893 +ZKG O57 O57 O O -2 -23.942 -19.847 -1.624 +ZKG O46 O46 O O -2 -24.141 -19.652 0.794 +ZKG O43 O43 O O -2 -22.485 -19.733 2.524 +ZKG O48 O48 O O -1 -21.068 -17.788 2.834 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZKG O74 O +ZKG O67 O +ZKG O68 O +ZKG O69 O +ZKG O73 O +ZKG O62 O(PO3) +ZKG O70 O +ZKG O64 O +ZKG O63 O +ZKG O72 O +ZKG O66 O +ZKG O71 O +ZKG O65 O +ZKG P2 P(O)4 +ZKG O61 O(PO3) +ZKG O55 O +ZKG O56 O +ZKG O78 O +ZKG O77 O +ZKG O54 O +ZKG O53 O +ZKG O76 O +ZKG O60 O(PO3) +ZKG O52 O +ZKG O51 O +ZKG O45 O +ZKG O50 O +ZKG O49 O +ZKG O44 O +ZKG O42 O +ZKG O41 O +ZKG O75 O +ZKG O40 O +ZKG O59 O(PO3) +ZKG O58 O +ZKG O47 O +ZKG O57 O +ZKG O46 O +ZKG O43 O +ZKG O48 O + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ZKG O74 W22 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W22 O67 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W22 O68 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W22 O69 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W22 O73 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W22 O62 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O67 W18 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O68 W19 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O69 W20 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O73 W21 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O62 W20 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O62 W21 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W20 O70 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W20 O64 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W20 O63 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W20 O71 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O64 W15 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O63 W14 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W21 O72 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W21 O66 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W21 O71 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W21 O65 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O66 W17 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O65 W16 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O61 W18 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O61 W17 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W18 O55 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W18 O56 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W18 O78 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W18 O57 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O55 W17 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O78 ZR1 SINGLE n 2.12 0.1 2.12 0.1 +ZKG ZR1 O77 SINGLE n 2.12 0.1 2.12 0.1 +ZKG ZR1 O76 SINGLE n 2.12 0.1 2.12 0.1 +ZKG ZR1 O75 SINGLE n 2.12 0.1 2.12 0.1 +ZKG O77 W17 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W17 O54 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W17 O53 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O53 W16 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O76 W13 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W13 O60 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W13 O45 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W13 O44 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W13 O42 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W13 O41 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O60 W16 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O60 W15 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W16 O52 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W16 O51 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W16 O45 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O51 W15 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W15 O50 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W15 O49 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W15 O44 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O49 W14 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O41 W12 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O75 W12 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W12 O40 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W12 O59 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W12 O46 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W12 O43 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O59 W19 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O59 W14 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W19 O58 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W19 O47 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W19 O57 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W19 O46 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O47 W14 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W14 O43 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W14 O48 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O62 P2 DOUBLE n 1.538 0.0200 1.538 0.0200 +ZKG P2 O61 SINGLE n 1.538 0.0200 1.538 0.0200 +ZKG P2 O60 SINGLE n 1.538 0.0200 1.538 0.0200 +ZKG P2 O59 SINGLE n 1.538 0.0200 1.538 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ZKG W22 O67 W18 109.47 5.0 +ZKG W22 O68 W19 109.47 5.0 +ZKG W22 O69 W20 109.47 5.0 +ZKG W22 O73 W21 109.47 5.0 +ZKG W22 O62 W20 109.47 5.0 +ZKG W22 O62 W21 109.47 5.0 +ZKG W22 O62 P2 109.47 5.0 +ZKG W18 O61 P2 109.47 5.0 +ZKG W18 O61 W17 109.47 5.0 +ZKG W18 O55 W17 109.47 5.0 +ZKG W18 O78 ZR1 109.47 5.0 +ZKG W18 O57 W19 109.47 5.0 +ZKG W19 O59 P2 109.47 5.0 +ZKG W19 O59 W12 109.47 5.0 +ZKG W19 O59 W14 109.47 5.0 +ZKG W19 O47 W14 109.47 5.0 +ZKG W19 O46 W12 109.47 5.0 +ZKG W20 O62 W21 109.47 5.0 +ZKG W20 O62 P2 109.47 5.0 +ZKG W20 O64 W15 109.47 5.0 +ZKG W20 O63 W14 109.47 5.0 +ZKG W20 O71 W21 109.47 5.0 +ZKG W21 O62 P2 109.47 5.0 +ZKG W21 O66 W17 109.47 5.0 +ZKG W21 O65 W16 109.47 5.0 +ZKG W15 O60 P2 109.47 5.0 +ZKG W15 O60 W13 109.47 5.0 +ZKG W15 O60 W16 109.47 5.0 +ZKG W15 O51 W16 109.47 5.0 +ZKG W15 O49 W14 109.47 5.0 +ZKG W15 O44 W13 109.47 5.0 +ZKG W14 O59 P2 109.47 5.0 +ZKG W14 O59 W12 109.47 5.0 +ZKG W14 O43 W12 109.47 5.0 +ZKG W17 O61 P2 109.47 5.0 +ZKG W17 O77 ZR1 109.47 5.0 +ZKG W17 O53 W16 109.47 5.0 +ZKG W16 O60 P2 109.47 5.0 +ZKG W16 O60 W13 109.47 5.0 +ZKG W16 O45 W13 109.47 5.0 +ZKG ZR1 O76 W13 109.47 5.0 +ZKG ZR1 O75 W12 109.47 5.0 +ZKG W13 O60 P2 109.47 5.0 +ZKG W13 O41 W12 109.47 5.0 +ZKG W12 O59 P2 109.47 5.0 +ZKG O62 P2 O61 109.433 3.00 +ZKG O62 P2 O60 109.433 3.00 +ZKG O62 P2 O59 109.433 3.00 +ZKG O61 P2 O60 109.433 3.00 +ZKG O61 P2 O59 109.433 3.00 +ZKG O60 P2 O59 109.433 3.00 +ZKG O41 W12 O75 89.68 7.0 +ZKG O41 W12 O40 89.68 7.0 +ZKG O41 W12 O59 89.68 7.0 +ZKG O41 W12 O46 168.94 8.32 +ZKG O41 W12 O43 89.68 7.0 +ZKG O75 W12 O40 89.68 7.0 +ZKG O75 W12 O59 89.68 7.0 +ZKG O75 W12 O46 89.68 7.0 +ZKG O75 W12 O43 168.94 8.32 +ZKG O40 W12 O59 168.32 7.43 +ZKG O40 W12 O46 89.68 7.0 +ZKG O40 W12 O43 89.68 7.0 +ZKG O59 W12 O46 89.68 7.0 +ZKG O59 W12 O43 89.68 7.0 +ZKG O46 W12 O43 89.68 7.0 +ZKG O76 W13 O60 89.68 7.0 +ZKG O76 W13 O45 89.68 7.0 +ZKG O76 W13 O44 168.94 8.32 +ZKG O76 W13 O42 89.68 7.0 +ZKG O76 W13 O41 89.68 7.0 +ZKG O60 W13 O45 89.68 7.0 +ZKG O60 W13 O44 89.68 7.0 +ZKG O60 W13 O42 168.94 8.32 +ZKG O60 W13 O41 89.68 7.0 +ZKG O45 W13 O44 89.68 7.0 +ZKG O45 W13 O42 89.68 7.0 +ZKG O45 W13 O41 168.32 7.43 +ZKG O44 W13 O42 89.68 7.0 +ZKG O44 W13 O41 89.68 7.0 +ZKG O42 W13 O41 89.68 7.0 +ZKG O63 W14 O49 89.68 7.0 +ZKG O63 W14 O59 89.68 7.0 +ZKG O63 W14 O47 89.68 7.0 +ZKG O63 W14 O43 168.94 8.32 +ZKG O63 W14 O48 89.68 7.0 +ZKG O49 W14 O59 89.68 7.0 +ZKG O49 W14 O47 168.94 8.32 +ZKG O49 W14 O43 89.68 7.0 +ZKG O49 W14 O48 89.68 7.0 +ZKG O59 W14 O47 89.68 7.0 +ZKG O59 W14 O43 89.68 7.0 +ZKG O59 W14 O48 168.32 7.43 +ZKG O47 W14 O43 89.68 7.0 +ZKG O47 W14 O48 89.68 7.0 +ZKG O43 W14 O48 89.68 7.0 +ZKG O64 W15 O60 89.68 7.0 +ZKG O64 W15 O51 89.68 7.0 +ZKG O64 W15 O50 89.68 7.0 +ZKG O64 W15 O49 89.68 7.0 +ZKG O64 W15 O44 168.94 8.32 +ZKG O60 W15 O51 89.68 7.0 +ZKG O60 W15 O50 168.94 8.32 +ZKG O60 W15 O49 89.68 7.0 +ZKG O60 W15 O44 89.68 7.0 +ZKG O51 W15 O50 89.68 7.0 +ZKG O51 W15 O49 168.32 7.43 +ZKG O51 W15 O44 89.68 7.0 +ZKG O50 W15 O49 89.68 7.0 +ZKG O50 W15 O44 89.68 7.0 +ZKG O49 W15 O44 89.68 7.0 +ZKG O65 W16 O53 89.68 7.0 +ZKG O65 W16 O60 89.68 7.0 +ZKG O65 W16 O52 89.68 7.0 +ZKG O65 W16 O51 89.68 7.0 +ZKG O65 W16 O45 168.94 8.32 +ZKG O53 W16 O60 89.68 7.0 +ZKG O53 W16 O52 89.68 7.0 +ZKG O53 W16 O51 168.94 8.32 +ZKG O53 W16 O45 89.68 7.0 +ZKG O60 W16 O52 168.32 7.43 +ZKG O60 W16 O51 89.68 7.0 +ZKG O60 W16 O45 89.68 7.0 +ZKG O52 W16 O51 89.68 7.0 +ZKG O52 W16 O45 89.68 7.0 +ZKG O51 W16 O45 89.68 7.0 +ZKG O66 W17 O61 89.68 7.0 +ZKG O66 W17 O55 89.68 7.0 +ZKG O66 W17 O77 168.94 8.32 +ZKG O66 W17 O54 89.68 7.0 +ZKG O66 W17 O53 89.68 7.0 +ZKG O61 W17 O55 89.68 7.0 +ZKG O61 W17 O77 89.68 7.0 +ZKG O61 W17 O54 168.94 8.32 +ZKG O61 W17 O53 89.68 7.0 +ZKG O55 W17 O77 89.68 7.0 +ZKG O55 W17 O54 89.68 7.0 +ZKG O55 W17 O53 168.32 7.43 +ZKG O77 W17 O54 89.68 7.0 +ZKG O77 W17 O53 89.68 7.0 +ZKG O54 W17 O53 89.68 7.0 +ZKG O67 W18 O61 89.68 7.0 +ZKG O67 W18 O55 89.68 7.0 +ZKG O67 W18 O56 89.68 7.0 +ZKG O67 W18 O78 168.94 8.32 +ZKG O67 W18 O57 89.68 7.0 +ZKG O61 W18 O55 89.68 7.0 +ZKG O61 W18 O56 168.94 8.32 +ZKG O61 W18 O78 89.68 7.0 +ZKG O61 W18 O57 89.68 7.0 +ZKG O55 W18 O56 89.68 7.0 +ZKG O55 W18 O78 89.68 7.0 +ZKG O55 W18 O57 168.32 7.43 +ZKG O56 W18 O78 89.68 7.0 +ZKG O56 W18 O57 89.68 7.0 +ZKG O78 W18 O57 89.68 7.0 +ZKG O68 W19 O59 89.68 7.0 +ZKG O68 W19 O58 89.68 7.0 +ZKG O68 W19 O47 89.68 7.0 +ZKG O68 W19 O57 89.68 7.0 +ZKG O68 W19 O46 168.94 8.32 +ZKG O59 W19 O58 168.94 8.32 +ZKG O59 W19 O47 89.68 7.0 +ZKG O59 W19 O57 89.68 7.0 +ZKG O59 W19 O46 89.68 7.0 +ZKG O58 W19 O47 89.68 7.0 +ZKG O58 W19 O57 89.68 7.0 +ZKG O58 W19 O46 89.68 7.0 +ZKG O47 W19 O57 168.32 7.43 +ZKG O47 W19 O46 89.68 7.0 +ZKG O57 W19 O46 89.68 7.0 +ZKG O69 W20 O62 89.68 7.0 +ZKG O69 W20 O70 89.68 7.0 +ZKG O69 W20 O64 168.94 8.32 +ZKG O69 W20 O63 89.68 7.0 +ZKG O69 W20 O71 89.68 7.0 +ZKG O62 W20 O70 168.94 8.32 +ZKG O62 W20 O64 89.68 7.0 +ZKG O62 W20 O63 89.68 7.0 +ZKG O62 W20 O71 89.68 7.0 +ZKG O70 W20 O64 89.68 7.0 +ZKG O70 W20 O63 89.68 7.0 +ZKG O70 W20 O71 89.68 7.0 +ZKG O64 W20 O63 89.68 7.0 +ZKG O64 W20 O71 89.68 7.0 +ZKG O63 W20 O71 168.32 7.43 +ZKG O73 W21 O62 89.68 7.0 +ZKG O73 W21 O72 89.68 7.0 +ZKG O73 W21 O66 89.68 7.0 +ZKG O73 W21 O71 89.68 7.0 +ZKG O73 W21 O65 168.94 8.32 +ZKG O62 W21 O72 168.94 8.32 +ZKG O62 W21 O66 89.68 7.0 +ZKG O62 W21 O71 89.68 7.0 +ZKG O62 W21 O65 89.68 7.0 +ZKG O72 W21 O66 89.68 7.0 +ZKG O72 W21 O71 89.68 7.0 +ZKG O72 W21 O65 89.68 7.0 +ZKG O66 W21 O71 168.32 7.43 +ZKG O66 W21 O65 89.68 7.0 +ZKG O71 W21 O65 89.68 7.0 +ZKG O74 W22 O67 89.68 7.0 +ZKG O74 W22 O68 89.68 7.0 +ZKG O74 W22 O69 89.68 7.0 +ZKG O74 W22 O73 89.68 7.0 +ZKG O74 W22 O62 168.94 8.32 +ZKG O67 W22 O68 89.68 7.0 +ZKG O67 W22 O69 168.94 8.32 +ZKG O67 W22 O73 89.68 7.0 +ZKG O67 W22 O62 89.68 7.0 +ZKG O68 W22 O69 89.68 7.0 +ZKG O68 W22 O73 168.32 7.43 +ZKG O68 W22 O62 89.68 7.0 +ZKG O69 W22 O73 89.68 7.0 +ZKG O69 W22 O62 89.68 7.0 +ZKG O73 W22 O62 89.68 7.0 +ZKG O78 ZR1 O77 76.92 5.0 +ZKG O78 ZR1 O76 124.25 5.0 +ZKG O78 ZR1 O75 77.59 5.0 +ZKG O77 ZR1 O76 77.76 5.0 +ZKG O77 ZR1 O75 124.87 5.0 +ZKG O76 ZR1 O75 77.75 5.0 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +ZKG chir_1 P2 O61 O60 O59 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZKG acedrg 311 'dictionary generator' +ZKG 'acedrg_database' 12 'data source' +ZKG rdkit 2019.09.1 'Chemoinformatics tool' +ZKG servalcat 0.4.93 'optimization tool' +ZKG metalCoord 0.1.63 'metal coordination analysis' diff --git a/z/ZKP.cif b/z/ZKP.cif new file mode 100644 index 000000000..902c18d28 --- /dev/null +++ b/z/ZKP.cif @@ -0,0 +1,112 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ZKP ZKP "FE3-S4 methylated cluster" NON-POLYMER 8 5 . + +data_comp_ZKP +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ZKP FE3 FE3 FE FE 5.00 -2.369 9.318 36.239 +ZKP FE7 FE7 FE FE 5.00 -3.128 9.608 32.838 +ZKP FE6 FE6 FE FE 6.00 -4.505 7.384 34.750 +ZKP C2 C2 C CH3 0 -0.299 7.922 33.895 +ZKP S1 S1 S S1 -1 -1.192 9.460 34.199 +ZKP S4 S4 S S -2 -2.903 6.992 36.304 +ZKP S5 S5 S S -2 -4.289 9.588 34.893 +ZKP S8 S8 S S -2 -3.761 7.314 32.614 +ZKP H1 H1 H H 0 -0.942 7.184 33.809 +ZKP H2 H2 H H 0 0.309 7.746 34.647 +ZKP H3 H3 H H 0 0.220 8.008 33.064 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZKP C2 C(H)3(S) +ZKP S1 S(CH3) +ZKP S4 S +ZKP S5 S +ZKP S8 S +ZKP H1 H(CHHS) +ZKP H2 H(CHHS) +ZKP H3 H(CHHS) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ZKP S1 FE3 SINGLE n 2.33 0.1 2.33 0.1 +ZKP S1 FE7 SINGLE n 2.33 0.1 2.33 0.1 +ZKP S4 FE3 SINGLE n 2.33 0.1 2.33 0.1 +ZKP S4 FE6 SINGLE n 2.33 0.1 2.33 0.1 +ZKP S5 FE3 SINGLE n 2.33 0.1 2.33 0.1 +ZKP S5 FE6 SINGLE n 2.33 0.1 2.33 0.1 +ZKP S5 FE7 SINGLE n 2.33 0.1 2.33 0.1 +ZKP S8 FE6 SINGLE n 2.33 0.1 2.33 0.1 +ZKP S8 FE7 SINGLE n 2.33 0.1 2.33 0.1 +ZKP C2 S1 SINGLE n 1.804 0.0166 1.804 0.0166 +ZKP C2 H1 SINGLE n 1.092 0.0100 0.983 0.0164 +ZKP C2 H2 SINGLE n 1.092 0.0100 0.983 0.0164 +ZKP C2 H3 SINGLE n 1.092 0.0100 0.983 0.0164 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ZKP FE3 S1 C2 109.47 5.0 +ZKP FE3 S1 FE7 109.47 5.0 +ZKP FE3 S4 FE6 109.47 5.0 +ZKP FE3 S5 FE6 109.47 5.0 +ZKP FE3 S5 FE7 109.47 5.0 +ZKP FE7 S1 C2 109.47 5.0 +ZKP FE7 S5 FE6 109.47 5.0 +ZKP FE7 S8 FE6 109.47 5.0 +ZKP S1 C2 H1 109.084 1.50 +ZKP S1 C2 H2 109.084 1.50 +ZKP S1 C2 H3 109.084 1.50 +ZKP H1 C2 H2 109.525 1.50 +ZKP H1 C2 H3 109.525 1.50 +ZKP H2 C2 H3 109.525 1.50 +ZKP S1 FE3 S4 101.54 5.0 +ZKP S1 FE3 S5 101.54 5.0 +ZKP S4 FE3 S5 101.53 5.0 +ZKP S4 FE6 S5 120.0 5.0 +ZKP S4 FE6 S8 120.0 5.0 +ZKP S5 FE6 S8 120.0 5.0 +ZKP S1 FE7 S5 101.54 5.0 +ZKP S1 FE7 S8 101.54 5.0 +ZKP S5 FE7 S8 101.53 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZKP acedrg 311 'dictionary generator' +ZKP 'acedrg_database' 12 'data source' +ZKP rdkit 2019.09.1 'Chemoinformatics tool' +ZKP servalcat 0.4.93 'optimization tool' +ZKP metalCoord 0.1.63 'metal coordination analysis' diff --git a/z/ZN0.cif b/z/ZN0.cif new file mode 100644 index 000000000..393ba2b24 --- /dev/null +++ b/z/ZN0.cif @@ -0,0 +1,180 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ZN0 ZN0 "Triethyltin chloride" NON-POLYMER 22 7 . + +data_comp_ZN0 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ZN0 SN1 SN1 SN SN 4.00 -0.489 -17.479 30.637 +ZN0 C1 C1 C CH3 0 -1.654 -16.642 33.269 +ZN0 C2 C2 C CH2 -1 -0.651 -16.114 32.278 +ZN0 C3 C3 C CH2 -1 1.205 -18.785 30.668 +ZN0 C4 C4 C CH3 0 1.630 -19.018 32.095 +ZN0 C5 C5 C CH2 -1 -2.325 -18.310 29.916 +ZN0 C6 C6 C CH3 0 -2.266 -18.533 28.428 +ZN0 CL1 CL1 CL CL -1 0.107 -15.980 28.845 +ZN0 H7 H7 H H 0 -2.525 -16.706 32.844 +ZN0 H8 H8 H H 0 -1.707 -16.038 34.027 +ZN0 H9 H9 H H 0 -1.375 -17.521 33.573 +ZN0 H1 H1 H H 0 -0.932 -15.268 31.964 +ZN0 H2 H2 H H 0 0.191 -16.029 32.698 +ZN0 H3 H3 H H 0 1.920 -18.397 30.186 +ZN0 H4 H4 H H 0 0.971 -19.610 30.272 +ZN0 H13 H13 H H 0 0.885 -19.389 32.596 +ZN0 H14 H14 H H 0 1.902 -18.175 32.492 +ZN0 H15 H15 H H 0 2.375 -19.640 32.112 +ZN0 H5 H5 H H 0 -3.033 -17.717 30.116 +ZN0 H6 H6 H H 0 -2.479 -19.136 30.349 +ZN0 H10 H10 H H 0 -3.103 -18.920 28.126 +ZN0 H11 H11 H H 0 -1.535 -19.138 28.221 +ZN0 H12 H12 H H 0 -2.121 -17.684 27.980 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZN0 C1 C(CHH)(H)3 +ZN0 C2 C(CH3)(H)2 +ZN0 C3 C(CH3)(H)2 +ZN0 C4 C(CHH)(H)3 +ZN0 C5 C(CH3)(H)2 +ZN0 C6 C(CHH)(H)3 +ZN0 CL1 Cl +ZN0 H7 H(CCHH) +ZN0 H8 H(CCHH) +ZN0 H9 H(CCHH) +ZN0 H1 H(CCH) +ZN0 H2 H(CCH) +ZN0 H3 H(CCH) +ZN0 H4 H(CCH) +ZN0 H13 H(CCHH) +ZN0 H14 H(CCHH) +ZN0 H15 H(CCHH) +ZN0 H5 H(CCH) +ZN0 H6 H(CCH) +ZN0 H10 H(CCHH) +ZN0 H11 H(CCHH) +ZN0 H12 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ZN0 C2 SN1 SINGLE n 2.14 0.02 2.14 0.02 +ZN0 SN1 C3 SINGLE n 2.14 0.02 2.14 0.02 +ZN0 SN1 C5 SINGLE n 2.14 0.02 2.14 0.02 +ZN0 SN1 CL1 SINGLE n 2.41 0.04 2.41 0.04 +ZN0 C1 C2 SINGLE n 1.506 0.0200 1.506 0.0200 +ZN0 C3 C4 SINGLE n 1.506 0.0200 1.506 0.0200 +ZN0 C5 C6 SINGLE n 1.506 0.0200 1.506 0.0200 +ZN0 C1 H7 SINGLE n 1.092 0.0100 0.971 0.0161 +ZN0 C1 H8 SINGLE n 1.092 0.0100 0.971 0.0161 +ZN0 C1 H9 SINGLE n 1.092 0.0100 0.971 0.0161 +ZN0 C2 H1 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN0 C2 H2 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN0 C3 H3 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN0 C3 H4 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN0 C4 H13 SINGLE n 1.092 0.0100 0.971 0.0161 +ZN0 C4 H14 SINGLE n 1.092 0.0100 0.971 0.0161 +ZN0 C4 H15 SINGLE n 1.092 0.0100 0.971 0.0161 +ZN0 C5 H5 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN0 C5 H6 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN0 C6 H10 SINGLE n 1.092 0.0100 0.971 0.0161 +ZN0 C6 H11 SINGLE n 1.092 0.0100 0.971 0.0161 +ZN0 C6 H12 SINGLE n 1.092 0.0100 0.971 0.0161 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ZN0 SN1 C2 C1 109.47 5.0 +ZN0 SN1 C2 H1 109.47 5.0 +ZN0 SN1 C2 H2 109.47 5.0 +ZN0 SN1 C3 C4 109.47 5.0 +ZN0 SN1 C3 H3 109.47 5.0 +ZN0 SN1 C3 H4 109.47 5.0 +ZN0 SN1 C5 C6 109.47 5.0 +ZN0 SN1 C5 H5 109.47 5.0 +ZN0 SN1 C5 H6 109.47 5.0 +ZN0 C2 C1 H7 109.211 1.50 +ZN0 C2 C1 H8 109.211 1.50 +ZN0 C2 C1 H9 109.211 1.50 +ZN0 H7 C1 H8 109.363 1.50 +ZN0 H7 C1 H9 109.363 1.50 +ZN0 H8 C1 H9 109.363 1.50 +ZN0 C1 C2 H1 109.471 3.00 +ZN0 C1 C2 H2 109.471 3.00 +ZN0 H1 C2 H2 109.471 3.00 +ZN0 C4 C3 H3 109.471 3.00 +ZN0 C4 C3 H4 109.471 3.00 +ZN0 H3 C3 H4 109.471 3.00 +ZN0 C3 C4 H13 109.211 1.50 +ZN0 C3 C4 H14 109.211 1.50 +ZN0 C3 C4 H15 109.211 1.50 +ZN0 H13 C4 H14 109.363 1.50 +ZN0 H13 C4 H15 109.363 1.50 +ZN0 H14 C4 H15 109.363 1.50 +ZN0 C6 C5 H5 109.471 3.00 +ZN0 C6 C5 H6 109.471 3.00 +ZN0 H5 C5 H6 109.471 3.00 +ZN0 C5 C6 H10 109.211 1.50 +ZN0 C5 C6 H11 109.211 1.50 +ZN0 C5 C6 H12 109.211 1.50 +ZN0 H10 C6 H11 109.363 1.50 +ZN0 H10 C6 H12 109.363 1.50 +ZN0 H11 C6 H12 109.363 1.50 +ZN0 C2 SN1 C3 116.27 4.15 +ZN0 C2 SN1 C5 116.27 4.15 +ZN0 C2 SN1 CL1 101.01 3.17 +ZN0 C3 SN1 C5 116.27 4.15 +ZN0 C3 SN1 CL1 101.01 3.17 +ZN0 C5 SN1 CL1 101.01 3.17 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +ZN0 sp3_sp3_1 H7 C1 C2 H1 180.000 10.0 3 +ZN0 sp3_sp3_2 H3 C3 C4 H13 180.000 10.0 3 +ZN0 sp3_sp3_3 H5 C5 C6 H10 180.000 10.0 3 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZN0 acedrg 311 'dictionary generator' +ZN0 'acedrg_database' 12 'data source' +ZN0 rdkit 2019.09.1 'Chemoinformatics tool' +ZN0 servalcat 0.4.93 'optimization tool' +ZN0 metalCoord 0.1.63 'metal coordination analysis' diff --git a/z/ZN5.cif b/z/ZN5.cif new file mode 100644 index 000000000..ef89ddd36 --- /dev/null +++ b/z/ZN5.cif @@ -0,0 +1,106 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ZN5 ZN5 "Dimethyltin dibromide" NON-POLYMER 10 4 . + +data_comp_ZN5 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ZN5 SN1 SN1 SN SN 4.00 -0.361 -17.375 30.490 +ZN5 C1 C1 C CH3 -1 -0.742 -16.164 32.213 +ZN5 C2 C2 C CH3 -1 1.207 -18.764 30.928 +ZN5 BR1 BR1 BR BR -1 -2.444 -18.631 29.873 +ZN5 BR2 BR2 BR BR -1 0.332 -15.909 28.574 +ZN5 H1 H1 H H 0 -1.675 -16.077 32.337 +ZN5 H2 H2 H H 0 -0.360 -15.309 32.088 +ZN5 H3 H3 H H 0 -0.360 -16.571 32.975 +ZN5 H4 H4 H H 0 0.831 -19.591 31.189 +ZN5 H5 H5 H H 0 1.741 -18.426 31.630 +ZN5 H6 H6 H H 0 1.741 -18.890 30.158 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZN5 C1 C(H)3 +ZN5 C2 C(H)3 +ZN5 BR1 Br +ZN5 BR2 Br +ZN5 H1 H(CHH) +ZN5 H2 H(CHH) +ZN5 H3 H(CHH) +ZN5 H4 H(CHH) +ZN5 H5 H(CHH) +ZN5 H6 H(CHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ZN5 C1 SN1 SINGLE n 2.14 0.03 2.14 0.03 +ZN5 SN1 C2 SINGLE n 2.14 0.03 2.14 0.03 +ZN5 SN1 BR1 SINGLE n 2.51 0.04 2.51 0.04 +ZN5 SN1 BR2 SINGLE n 2.51 0.04 2.51 0.04 +ZN5 C1 H1 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN5 C1 H2 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN5 C1 H3 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN5 C2 H4 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN5 C2 H5 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN5 C2 H6 SINGLE n 1.092 0.0100 0.945 0.0129 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ZN5 SN1 C1 H1 109.47 5.0 +ZN5 SN1 C1 H2 109.47 5.0 +ZN5 SN1 C1 H3 109.47 5.0 +ZN5 SN1 C2 H4 109.47 5.0 +ZN5 SN1 C2 H5 109.47 5.0 +ZN5 SN1 C2 H6 109.47 5.0 +ZN5 H1 C1 H2 109.471 3.00 +ZN5 H1 C1 H3 109.471 3.00 +ZN5 H2 C1 H3 109.471 3.00 +ZN5 H4 C2 H5 109.471 3.00 +ZN5 H4 C2 H6 109.471 3.00 +ZN5 H5 C2 H6 109.471 3.00 +ZN5 C1 SN1 C2 109.47 5.0 +ZN5 C1 SN1 BR1 109.47 5.0 +ZN5 C1 SN1 BR2 109.47 5.0 +ZN5 C2 SN1 BR1 109.47 5.0 +ZN5 C2 SN1 BR2 109.47 5.0 +ZN5 BR1 SN1 BR2 109.47 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZN5 acedrg 311 'dictionary generator' +ZN5 'acedrg_database' 12 'data source' +ZN5 rdkit 2019.09.1 'Chemoinformatics tool' +ZN5 servalcat 0.4.93 'optimization tool' +ZN5 metalCoord 0.1.63 'metal coordination analysis' diff --git a/z/ZN6.cif b/z/ZN6.cif new file mode 100644 index 000000000..051be3f36 --- /dev/null +++ b/z/ZN6.cif @@ -0,0 +1,149 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ZN6 ZN6 "Diethyltin dichloride" NON-POLYMER 16 6 . + +data_comp_ZN6 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ZN6 SN1 SN1 SN SN 4.00 -0.323 -17.388 30.646 +ZN6 C1 C1 C CH3 0 -1.780 -16.926 33.214 +ZN6 C2 C2 C CH2 -1 -1.029 -16.110 32.196 +ZN6 C3 C3 C CH2 -1 1.186 -18.891 30.652 +ZN6 C4 C4 C CH3 0 1.793 -18.972 32.028 +ZN6 CL1 CL1 CL CL -1 -2.252 -18.412 29.724 +ZN6 CL2 CL2 CL CL -1 0.181 -15.971 28.814 +ZN6 H1 H1 H H 0 -2.576 -17.302 32.804 +ZN6 H2 H2 H H 0 -2.035 -16.358 33.959 +ZN6 H9 H9 H H 0 -1.211 -17.645 33.534 +ZN6 H3 H3 H H 0 -1.601 -15.447 31.838 +ZN6 H4 H4 H H 0 -0.290 -15.693 32.612 +ZN6 H5 H5 H H 0 1.857 -18.674 30.023 +ZN6 H6 H6 H H 0 0.801 -19.725 30.428 +ZN6 H7 H7 H H 0 1.099 -19.177 32.676 +ZN6 H8 H8 H H 0 2.204 -18.121 32.250 +ZN6 H10 H10 H H 0 2.466 -19.672 32.043 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZN6 C1 C(CHH)(H)3 +ZN6 C2 C(CH3)(H)2 +ZN6 C3 C(CH3)(H)2 +ZN6 C4 C(CHH)(H)3 +ZN6 CL1 Cl +ZN6 CL2 Cl +ZN6 H1 H(CCHH) +ZN6 H2 H(CCHH) +ZN6 H9 H(CCHH) +ZN6 H3 H(CCH) +ZN6 H4 H(CCH) +ZN6 H5 H(CCH) +ZN6 H6 H(CCH) +ZN6 H7 H(CCHH) +ZN6 H8 H(CCHH) +ZN6 H10 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ZN6 C2 SN1 SINGLE n 2.13 0.02 2.13 0.02 +ZN6 SN1 C3 SINGLE n 2.13 0.02 2.13 0.02 +ZN6 SN1 CL1 SINGLE n 2.37 0.03 2.37 0.03 +ZN6 SN1 CL2 SINGLE n 2.37 0.03 2.37 0.03 +ZN6 C1 C2 SINGLE n 1.506 0.0200 1.506 0.0200 +ZN6 C3 C4 SINGLE n 1.506 0.0200 1.506 0.0200 +ZN6 C1 H1 SINGLE n 1.092 0.0100 0.971 0.0161 +ZN6 C1 H2 SINGLE n 1.092 0.0100 0.971 0.0161 +ZN6 C1 H9 SINGLE n 1.092 0.0100 0.971 0.0161 +ZN6 C2 H3 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN6 C2 H4 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN6 C3 H5 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN6 C3 H6 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN6 C4 H7 SINGLE n 1.092 0.0100 0.971 0.0161 +ZN6 C4 H8 SINGLE n 1.092 0.0100 0.971 0.0161 +ZN6 C4 H10 SINGLE n 1.092 0.0100 0.971 0.0161 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ZN6 SN1 C2 C1 109.47 5.0 +ZN6 SN1 C2 H3 109.47 5.0 +ZN6 SN1 C2 H4 109.47 5.0 +ZN6 SN1 C3 C4 109.47 5.0 +ZN6 SN1 C3 H5 109.47 5.0 +ZN6 SN1 C3 H6 109.47 5.0 +ZN6 C2 C1 H1 109.211 1.50 +ZN6 C2 C1 H2 109.211 1.50 +ZN6 C2 C1 H9 109.211 1.50 +ZN6 H1 C1 H2 109.363 1.50 +ZN6 H1 C1 H9 109.363 1.50 +ZN6 H2 C1 H9 109.363 1.50 +ZN6 C1 C2 H3 109.471 3.00 +ZN6 C1 C2 H4 109.471 3.00 +ZN6 H3 C2 H4 109.471 3.00 +ZN6 C4 C3 H5 109.471 3.00 +ZN6 C4 C3 H6 109.471 3.00 +ZN6 H5 C3 H6 109.471 3.00 +ZN6 C3 C4 H7 109.211 1.50 +ZN6 C3 C4 H8 109.211 1.50 +ZN6 C3 C4 H10 109.211 1.50 +ZN6 H7 C4 H8 109.363 1.50 +ZN6 H7 C4 H10 109.363 1.50 +ZN6 H8 C4 H10 109.363 1.50 +ZN6 C2 SN1 C3 132.37 8.92 +ZN6 C2 SN1 CL1 105.35 4.55 +ZN6 C2 SN1 CL2 105.35 4.55 +ZN6 C3 SN1 CL1 105.35 4.55 +ZN6 C3 SN1 CL2 105.35 4.55 +ZN6 CL1 SN1 CL2 97.28 3.86 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +ZN6 sp3_sp3_1 H1 C1 C2 H3 180.000 10.0 3 +ZN6 sp3_sp3_2 H5 C3 C4 H7 180.000 10.0 3 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZN6 acedrg 311 'dictionary generator' +ZN6 'acedrg_database' 12 'data source' +ZN6 rdkit 2019.09.1 'Chemoinformatics tool' +ZN6 servalcat 0.4.93 'optimization tool' +ZN6 metalCoord 0.1.63 'metal coordination analysis' diff --git a/z/ZN7.cif b/z/ZN7.cif new file mode 100644 index 000000000..ae0c79894 --- /dev/null +++ b/z/ZN7.cif @@ -0,0 +1,149 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ZN7 ZN7 "DIETHYLLEAD DIBROMIDE" NON-POLYMER 16 6 . + +data_comp_ZN7 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ZN7 PB1 PB1 PB PB 4.00 -0.274 -17.296 30.400 +ZN7 C1 C1 C CH3 0 -1.742 -16.979 33.121 +ZN7 C2 C2 C CH2 -1 -0.671 -16.243 32.359 +ZN7 C3 C3 C CH2 -1 1.295 -18.892 30.719 +ZN7 C4 C4 C CH3 0 1.591 -19.013 32.191 +ZN7 BR1 BR1 BR BR -1 -2.807 -18.563 29.412 +ZN7 BR2 BR2 BR BR -1 0.711 -15.312 28.377 +ZN7 H5 H5 H H 0 -2.567 -16.967 32.610 +ZN7 H6 H6 H H 0 -1.884 -16.545 33.978 +ZN7 H7 H7 H H 0 -1.462 -17.898 33.265 +ZN7 H1 H1 H H 0 -0.954 -15.357 32.194 +ZN7 H2 H2 H H 0 0.124 -16.229 32.871 +ZN7 H3 H3 H H 0 2.085 -18.658 30.257 +ZN7 H4 H4 H H 0 0.972 -19.719 30.394 +ZN7 H8 H8 H H 0 0.776 -19.239 32.667 +ZN7 H9 H9 H H 0 1.937 -18.168 32.521 +ZN7 H10 H10 H H 0 2.252 -19.711 32.330 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZN7 C1 C(CHH)(H)3 +ZN7 C2 C(CH3)(H)2 +ZN7 C3 C(CH3)(H)2 +ZN7 C4 C(CHH)(H)3 +ZN7 BR1 Br +ZN7 BR2 Br +ZN7 H5 H(CCHH) +ZN7 H6 H(CCHH) +ZN7 H7 H(CCHH) +ZN7 H1 H(CCH) +ZN7 H2 H(CCH) +ZN7 H3 H(CCH) +ZN7 H4 H(CCH) +ZN7 H8 H(CCHH) +ZN7 H9 H(CCHH) +ZN7 H10 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ZN7 C2 PB1 SINGLE n 2.26 0.08 2.26 0.08 +ZN7 PB1 C3 SINGLE n 2.26 0.08 2.26 0.08 +ZN7 PB1 BR1 SINGLE n 3.0 0.07 3.0 0.07 +ZN7 PB1 BR2 SINGLE n 3.0 0.07 3.0 0.07 +ZN7 C1 C2 SINGLE n 1.506 0.0200 1.506 0.0200 +ZN7 C3 C4 SINGLE n 1.506 0.0200 1.506 0.0200 +ZN7 C1 H5 SINGLE n 1.092 0.0100 0.971 0.0161 +ZN7 C1 H6 SINGLE n 1.092 0.0100 0.971 0.0161 +ZN7 C1 H7 SINGLE n 1.092 0.0100 0.971 0.0161 +ZN7 C2 H1 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN7 C2 H2 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN7 C3 H3 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN7 C3 H4 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN7 C4 H8 SINGLE n 1.092 0.0100 0.971 0.0161 +ZN7 C4 H9 SINGLE n 1.092 0.0100 0.971 0.0161 +ZN7 C4 H10 SINGLE n 1.092 0.0100 0.971 0.0161 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ZN7 PB1 C2 C1 109.47 5.0 +ZN7 PB1 C2 H1 109.47 5.0 +ZN7 PB1 C2 H2 109.47 5.0 +ZN7 PB1 C3 C4 109.47 5.0 +ZN7 PB1 C3 H3 109.47 5.0 +ZN7 PB1 C3 H4 109.47 5.0 +ZN7 C2 C1 H5 109.211 1.50 +ZN7 C2 C1 H6 109.211 1.50 +ZN7 C2 C1 H7 109.211 1.50 +ZN7 H5 C1 H6 109.363 1.50 +ZN7 H5 C1 H7 109.363 1.50 +ZN7 H6 C1 H7 109.363 1.50 +ZN7 C1 C2 H1 109.471 3.00 +ZN7 C1 C2 H2 109.471 3.00 +ZN7 H1 C2 H2 109.471 3.00 +ZN7 C4 C3 H3 109.471 3.00 +ZN7 C4 C3 H4 109.471 3.00 +ZN7 H3 C3 H4 109.471 3.00 +ZN7 C3 C4 H8 109.211 1.50 +ZN7 C3 C4 H9 109.211 1.50 +ZN7 C3 C4 H10 109.211 1.50 +ZN7 H8 C4 H9 109.363 1.50 +ZN7 H8 C4 H10 109.363 1.50 +ZN7 H9 C4 H10 109.363 1.50 +ZN7 C2 PB1 C3 109.47 5.0 +ZN7 C2 PB1 BR1 109.47 5.0 +ZN7 C2 PB1 BR2 109.47 5.0 +ZN7 C3 PB1 BR1 109.47 5.0 +ZN7 C3 PB1 BR2 109.47 5.0 +ZN7 BR1 PB1 BR2 109.47 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +ZN7 sp3_sp3_1 H5 C1 C2 H1 180.000 10.0 3 +ZN7 sp3_sp3_2 H3 C3 C4 H8 180.000 10.0 3 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZN7 acedrg 311 'dictionary generator' +ZN7 'acedrg_database' 12 'data source' +ZN7 rdkit 2019.09.1 'Chemoinformatics tool' +ZN7 servalcat 0.4.93 'optimization tool' +ZN7 metalCoord 0.1.63 'metal coordination analysis' diff --git a/z/ZN8.cif b/z/ZN8.cif new file mode 100644 index 000000000..a4ec1f0e9 --- /dev/null +++ b/z/ZN8.cif @@ -0,0 +1,121 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ZN8 ZN8 "Trimethyltin chloride" NON-POLYMER 13 4 . + +data_comp_ZN8 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ZN8 SN1 SN1 SN SN 4.00 -0.437 -17.409 30.482 +ZN8 C1 C1 C CH3 -1 -0.519 -16.084 32.161 +ZN8 C2 C2 C CH3 -1 1.233 -18.745 30.405 +ZN8 C3 C3 C CH3 -1 -2.308 -18.183 29.788 +ZN8 CL1 CL1 CL CL -1 0.116 -15.875 28.708 +ZN8 H1 H1 H H 0 -1.422 -15.910 32.381 +ZN8 H2 H2 H H 0 -0.086 -15.273 31.943 +ZN8 H3 H3 H H 0 -0.086 -16.484 32.899 +ZN8 H4 H4 H H 0 0.922 -19.636 30.354 +ZN8 H5 H5 H H 0 1.757 -18.639 31.184 +ZN8 H6 H6 H H 0 1.757 -18.550 29.644 +ZN8 H7 H7 H H 0 -3.016 -17.717 30.206 +ZN8 H8 H8 H H 0 -2.366 -19.102 30.000 +ZN8 H9 H9 H H 0 -2.366 -18.071 28.851 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZN8 C1 C(H)3 +ZN8 C2 C(H)3 +ZN8 C3 C(H)3 +ZN8 CL1 Cl +ZN8 H1 H(CHH) +ZN8 H2 H(CHH) +ZN8 H3 H(CHH) +ZN8 H4 H(CHH) +ZN8 H5 H(CHH) +ZN8 H6 H(CHH) +ZN8 H7 H(CHH) +ZN8 H8 H(CHH) +ZN8 H9 H(CHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ZN8 C1 SN1 SINGLE n 2.14 0.02 2.14 0.02 +ZN8 SN1 C2 SINGLE n 2.14 0.02 2.14 0.02 +ZN8 SN1 C3 SINGLE n 2.14 0.02 2.14 0.02 +ZN8 SN1 CL1 SINGLE n 2.41 0.04 2.41 0.04 +ZN8 C1 H1 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN8 C1 H2 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN8 C1 H3 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN8 C2 H4 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN8 C2 H5 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN8 C2 H6 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN8 C3 H7 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN8 C3 H8 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN8 C3 H9 SINGLE n 1.092 0.0100 0.945 0.0129 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ZN8 SN1 C1 H1 109.47 5.0 +ZN8 SN1 C1 H2 109.47 5.0 +ZN8 SN1 C1 H3 109.47 5.0 +ZN8 SN1 C2 H4 109.47 5.0 +ZN8 SN1 C2 H5 109.47 5.0 +ZN8 SN1 C2 H6 109.47 5.0 +ZN8 SN1 C3 H7 109.47 5.0 +ZN8 SN1 C3 H8 109.47 5.0 +ZN8 SN1 C3 H9 109.47 5.0 +ZN8 H1 C1 H2 109.471 3.00 +ZN8 H1 C1 H3 109.471 3.00 +ZN8 H2 C1 H3 109.471 3.00 +ZN8 H4 C2 H5 109.471 3.00 +ZN8 H4 C2 H6 109.471 3.00 +ZN8 H5 C2 H6 109.471 3.00 +ZN8 H7 C3 H8 109.471 3.00 +ZN8 H7 C3 H9 109.471 3.00 +ZN8 H8 C3 H9 109.471 3.00 +ZN8 C1 SN1 C2 116.27 4.15 +ZN8 C1 SN1 C3 116.27 4.15 +ZN8 C1 SN1 CL1 101.01 3.17 +ZN8 C2 SN1 C3 116.27 4.15 +ZN8 C2 SN1 CL1 101.01 3.17 +ZN8 C3 SN1 CL1 101.01 3.17 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZN8 acedrg 311 'dictionary generator' +ZN8 'acedrg_database' 12 'data source' +ZN8 rdkit 2019.09.1 'Chemoinformatics tool' +ZN8 servalcat 0.4.93 'optimization tool' +ZN8 metalCoord 0.1.63 'metal coordination analysis' diff --git a/z/ZN9.cif b/z/ZN9.cif new file mode 100644 index 000000000..034c8515d --- /dev/null +++ b/z/ZN9.cif @@ -0,0 +1,121 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ZN9 ZN9 "Trimethyllead bromide" NON-POLYMER 13 4 . + +data_comp_ZN9 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ZN9 PB1 PB1 PB PB 4.00 -0.433 -17.433 30.573 +ZN9 C1 C1 C CH3 -1 -0.727 -16.069 32.351 +ZN9 C2 C2 C CH3 -1 1.128 -18.990 31.068 +ZN9 C3 C3 C CH3 -1 -2.386 -18.455 30.077 +ZN9 BR1 BR1 BR BR -1 0.479 -15.818 28.215 +ZN9 H1 H1 H H 0 -1.651 -15.949 32.507 +ZN9 H2 H2 H H 0 -0.326 -15.231 32.175 +ZN9 H3 H3 H H 0 -0.326 -16.456 33.115 +ZN9 H4 H4 H H 0 0.702 -19.794 31.324 +ZN9 H5 H5 H H 0 1.668 -18.680 31.780 +ZN9 H6 H6 H H 0 1.668 -19.148 30.309 +ZN9 H7 H7 H H 0 -3.106 -17.905 30.344 +ZN9 H8 H8 H H 0 -2.434 -19.281 30.533 +ZN9 H9 H9 H H 0 -2.434 -18.607 29.145 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZN9 C1 C(H)3 +ZN9 C2 C(H)3 +ZN9 C3 C(H)3 +ZN9 BR1 Br +ZN9 H1 H(CHH) +ZN9 H2 H(CHH) +ZN9 H3 H(CHH) +ZN9 H4 H(CHH) +ZN9 H5 H(CHH) +ZN9 H6 H(CHH) +ZN9 H7 H(CHH) +ZN9 H8 H(CHH) +ZN9 H9 H(CHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ZN9 C1 PB1 SINGLE n 2.26 0.08 2.26 0.08 +ZN9 PB1 C2 SINGLE n 2.26 0.08 2.26 0.08 +ZN9 PB1 C3 SINGLE n 2.26 0.08 2.26 0.08 +ZN9 PB1 BR1 SINGLE n 3.0 0.07 3.0 0.07 +ZN9 C1 H1 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN9 C1 H2 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN9 C1 H3 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN9 C2 H4 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN9 C2 H5 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN9 C2 H6 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN9 C3 H7 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN9 C3 H8 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN9 C3 H9 SINGLE n 1.092 0.0100 0.945 0.0129 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ZN9 PB1 C1 H1 109.47 5.0 +ZN9 PB1 C1 H2 109.47 5.0 +ZN9 PB1 C1 H3 109.47 5.0 +ZN9 PB1 C2 H4 109.47 5.0 +ZN9 PB1 C2 H5 109.47 5.0 +ZN9 PB1 C2 H6 109.47 5.0 +ZN9 PB1 C3 H7 109.47 5.0 +ZN9 PB1 C3 H8 109.47 5.0 +ZN9 PB1 C3 H9 109.47 5.0 +ZN9 H1 C1 H2 109.471 3.00 +ZN9 H1 C1 H3 109.471 3.00 +ZN9 H2 C1 H3 109.471 3.00 +ZN9 H4 C2 H5 109.471 3.00 +ZN9 H4 C2 H6 109.471 3.00 +ZN9 H5 C2 H6 109.471 3.00 +ZN9 H7 C3 H8 109.471 3.00 +ZN9 H7 C3 H9 109.471 3.00 +ZN9 H8 C3 H9 109.471 3.00 +ZN9 C1 PB1 C2 109.47 5.0 +ZN9 C1 PB1 C3 109.47 5.0 +ZN9 C1 PB1 BR1 109.47 5.0 +ZN9 C2 PB1 C3 109.47 5.0 +ZN9 C2 PB1 BR1 109.47 5.0 +ZN9 C3 PB1 BR1 109.47 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZN9 acedrg 311 'dictionary generator' +ZN9 'acedrg_database' 12 'data source' +ZN9 rdkit 2019.09.1 'Chemoinformatics tool' +ZN9 servalcat 0.4.93 'optimization tool' +ZN9 metalCoord 0.1.63 'metal coordination analysis' diff --git a/z/ZND.cif b/z/ZND.cif new file mode 100644 index 000000000..f768b7b7f --- /dev/null +++ b/z/ZND.cif @@ -0,0 +1,547 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ZND ZND "Zinc (II) Deuteroporphyrin IX" NON-POLYMER 64 38 . + +data_comp_ZND +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ZND ZN ZN ZN ZN 2.00 2.337 -1.632 64.803 +ZND O3 O3 O O 0 -3.705 -7.641 63.138 +ZND C4 C4 C C1 0 3.003 1.768 64.818 +ZND C5 C5 C CR5 0 2.030 1.354 63.902 +ZND C6 C6 C CR5 0 1.375 2.121 62.957 +ZND N1 N1 N NRD5 -1 2.758 -3.204 66.145 +ZND C7 C7 C CH3 0 1.525 3.589 62.662 +ZND C8 C8 C CR15 0 0.516 1.305 62.285 +ZND N2 N2 N NRD5 -1 1.586 0.067 63.817 +ZND C9 C9 C CR5 0 0.655 0.041 62.831 +ZND C10 C10 C C1 0 -0.075 -1.113 62.404 +ZND C11 C11 C CR5 0 -0.023 -2.430 62.896 +ZND C12 C12 C CR5 0 0.622 -4.128 64.124 +ZND N3 N3 N NRD5 1 3.468 -0.356 66.015 +ZND C13 C13 C C1 0 1.328 -4.867 65.091 +ZND C14 C14 C CR5 0 2.293 -4.474 66.039 +ZND C15 C15 C CR5 0 3.667 -3.185 67.160 +ZND C29 C29 C C 0 -2.742 -7.606 63.933 +ZND O2 O2 O OC -1 -2.320 -8.598 64.564 +ZND C28 C28 C CH2 0 -2.038 -6.269 64.148 +ZND C27 C27 C CH2 0 -0.891 -5.993 63.180 +ZND C24 C24 C CR5 0 -0.353 -4.586 63.255 +ZND C25 C25 C CR5 0 -0.752 -3.523 62.494 +ZND C26 C26 C CH3 0 -1.815 -3.568 61.425 +ZND N N N NRD5 1 0.829 -2.807 63.891 +ZND C19 C19 C CR5 0 2.915 -5.259 66.995 +ZND C20 C20 C CH2 0 2.694 -6.734 67.226 +ZND C21 C21 C CH2 0 3.657 -7.663 66.488 +ZND C22 C22 C C 0 3.710 -7.489 64.972 +ZND O1 O1 O O 0 2.844 -8.071 64.285 +ZND O O O OC -1 4.616 -6.774 64.497 +ZND C18 C18 C CR5 0 3.776 -4.450 67.687 +ZND C23 C23 C CH3 0 4.665 -4.881 68.826 +ZND C16 C16 C C1 0 4.355 -2.020 67.554 +ZND C17 C17 C CR5 0 4.275 -0.715 67.049 +ZND C3 C3 C CR5 0 3.661 0.976 65.812 +ZND C2 C2 C CR15 0 4.586 1.459 66.716 +ZND C1 C1 C CR5 0 4.968 0.403 67.488 +ZND C C C CH3 0 5.976 0.519 68.598 +ZND H1 H1 H H 0 3.274 2.676 64.794 +ZND H2 H2 H H 0 1.662 4.076 63.490 +ZND H3 H3 H H 0 0.722 3.916 62.225 +ZND H4 H4 H H 0 2.288 3.726 62.077 +ZND H5 H5 H H 0 -0.066 1.569 61.579 +ZND H6 H6 H H 0 -0.667 -0.934 61.688 +ZND H7 H7 H H 0 1.128 -5.791 65.097 +ZND H9 H9 H H 0 -2.704 -5.548 64.064 +ZND H10 H10 H H 0 -1.689 -6.243 65.068 +ZND H11 H11 H H 0 -0.166 -6.629 63.365 +ZND H12 H12 H H 0 -1.196 -6.187 62.267 +ZND H13 H13 H H 0 -1.678 -4.342 60.856 +ZND H14 H14 H H 0 -1.775 -2.769 60.877 +ZND H15 H15 H H 0 -2.690 -3.627 61.841 +ZND H16 H16 H H 0 2.752 -6.926 68.187 +ZND H17 H17 H H 0 1.777 -6.970 66.966 +ZND H18 H18 H H 0 4.563 -7.523 66.848 +ZND H19 H19 H H 0 3.404 -8.594 66.684 +ZND H21 H21 H H 0 5.439 -4.299 68.883 +ZND H22 H22 H H 0 4.975 -5.789 68.682 +ZND H23 H23 H H 0 4.169 -4.839 69.659 +ZND H24 H24 H H 0 4.964 -2.123 68.272 +ZND H25 H25 H H 0 4.904 2.352 66.798 +ZND H26 H26 H H 0 5.717 -0.057 69.336 +ZND H27 H27 H H 0 6.016 1.439 68.907 +ZND H28 H28 H H 0 6.850 0.250 68.272 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZND O3 O(CCO) +ZND C4 C(C[5a]C[5a]N[5a])2(H) +ZND C5 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +ZND C6 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|C<3>} +ZND N1 N[5a](C[5a]C[5a]C)2{2|C<4>} +ZND C7 C(C[5a]C[5a]2)(H)3 +ZND C8 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>} +ZND N2 N[5a](C[5a]C[5a]C)2{1|C<4>,1|H<1>} +ZND C9 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ZND C10 C(C[5a]C[5a]N[5a])2(H) +ZND C11 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ZND C12 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ZND N3 N[5a](C[5a]C[5a]C)2{1|C<4>,1|H<1>} +ZND C13 C(C[5a]C[5a]N[5a])2(H) +ZND C14 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ZND C15 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ZND C29 C(CCHH)(O)2 +ZND O2 O(CCO) +ZND C28 C(CC[5a]HH)(COO)(H)2 +ZND C27 C(C[5a]C[5a]2)(CCHH)(H)2 +ZND C24 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +ZND C25 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +ZND C26 C(C[5a]C[5a]2)(H)3 +ZND N N[5a](C[5a]C[5a]C)2{2|C<4>} +ZND C19 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +ZND C20 C(C[5a]C[5a]2)(CCHH)(H)2 +ZND C21 C(CC[5a]HH)(COO)(H)2 +ZND C22 C(CCHH)(O)2 +ZND O1 O(CCO) +ZND O O(CCO) +ZND C18 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +ZND C23 C(C[5a]C[5a]2)(H)3 +ZND C16 C(C[5a]C[5a]N[5a])2(H) +ZND C17 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +ZND C3 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ZND C2 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>} +ZND C1 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|C<3>} +ZND C C(C[5a]C[5a]2)(H)3 +ZND H1 H(CC[5a]2) +ZND H2 H(CC[5a]HH) +ZND H3 H(CC[5a]HH) +ZND H4 H(CC[5a]HH) +ZND H5 H(C[5a]C[5a]2) +ZND H6 H(CC[5a]2) +ZND H7 H(CC[5a]2) +ZND H9 H(CCCH) +ZND H10 H(CCCH) +ZND H11 H(CC[5a]CH) +ZND H12 H(CC[5a]CH) +ZND H13 H(CC[5a]HH) +ZND H14 H(CC[5a]HH) +ZND H15 H(CC[5a]HH) +ZND H16 H(CC[5a]CH) +ZND H17 H(CC[5a]CH) +ZND H18 H(CCCH) +ZND H19 H(CCCH) +ZND H21 H(CC[5a]HH) +ZND H22 H(CC[5a]HH) +ZND H23 H(CC[5a]HH) +ZND H24 H(CC[5a]2) +ZND H25 H(C[5a]C[5a]2) +ZND H26 H(CC[5a]HH) +ZND H27 H(CC[5a]HH) +ZND H28 H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ZND N2 ZN SINGLE n 2.08 0.05 2.08 0.05 +ZND N ZN SINGLE n 2.08 0.05 2.08 0.05 +ZND ZN N3 SINGLE n 2.08 0.05 2.08 0.05 +ZND ZN N1 SINGLE n 2.08 0.05 2.08 0.05 +ZND C25 C26 SINGLE n 1.501 0.0106 1.501 0.0106 +ZND C8 C9 SINGLE y 1.389 0.0200 1.389 0.0200 +ZND C6 C8 DOUBLE y 1.366 0.0100 1.366 0.0100 +ZND C9 C10 DOUBLE n 1.434 0.0200 1.434 0.0200 +ZND C10 C11 SINGLE n 1.393 0.0200 1.393 0.0200 +ZND C11 C25 SINGLE y 1.361 0.0165 1.361 0.0165 +ZND C24 C25 DOUBLE y 1.361 0.0149 1.361 0.0149 +ZND N2 C9 SINGLE y 1.353 0.0200 1.353 0.0200 +ZND C11 N DOUBLE y 1.350 0.0200 1.350 0.0200 +ZND C6 C7 SINGLE n 1.503 0.0100 1.503 0.0100 +ZND C5 C6 SINGLE y 1.374 0.0200 1.374 0.0200 +ZND C27 C24 SINGLE n 1.502 0.0100 1.502 0.0100 +ZND C12 C24 SINGLE y 1.374 0.0147 1.374 0.0147 +ZND C28 C27 SINGLE n 1.526 0.0100 1.526 0.0100 +ZND O3 C29 DOUBLE n 1.249 0.0161 1.249 0.0161 +ZND C5 N2 SINGLE y 1.350 0.0200 1.350 0.0200 +ZND C12 N SINGLE y 1.350 0.0200 1.350 0.0200 +ZND C4 C5 DOUBLE n 1.393 0.0200 1.393 0.0200 +ZND C12 C13 DOUBLE n 1.393 0.0200 1.393 0.0200 +ZND C22 O1 DOUBLE n 1.249 0.0161 1.249 0.0161 +ZND C29 C28 SINGLE n 1.526 0.0100 1.526 0.0100 +ZND C29 O2 SINGLE n 1.249 0.0161 1.249 0.0161 +ZND C4 C3 SINGLE n 1.434 0.0200 1.434 0.0200 +ZND C13 C14 SINGLE n 1.393 0.0200 1.393 0.0200 +ZND C22 O SINGLE n 1.249 0.0161 1.249 0.0161 +ZND C21 C22 SINGLE n 1.526 0.0100 1.526 0.0100 +ZND N3 C3 DOUBLE y 1.353 0.0200 1.353 0.0200 +ZND C3 C2 SINGLE y 1.389 0.0200 1.389 0.0200 +ZND N1 C14 SINGLE y 1.350 0.0200 1.350 0.0200 +ZND C14 C19 DOUBLE y 1.374 0.0147 1.374 0.0147 +ZND N3 C17 SINGLE y 1.350 0.0200 1.350 0.0200 +ZND N1 C15 SINGLE y 1.350 0.0200 1.350 0.0200 +ZND C20 C21 SINGLE n 1.526 0.0100 1.526 0.0100 +ZND C2 C1 DOUBLE y 1.366 0.0100 1.366 0.0100 +ZND C19 C20 SINGLE n 1.502 0.0100 1.502 0.0100 +ZND C19 C18 SINGLE y 1.361 0.0149 1.361 0.0149 +ZND C17 C1 SINGLE y 1.374 0.0200 1.374 0.0200 +ZND C16 C17 DOUBLE n 1.393 0.0200 1.393 0.0200 +ZND C15 C16 SINGLE n 1.393 0.0200 1.393 0.0200 +ZND C15 C18 DOUBLE y 1.361 0.0165 1.361 0.0165 +ZND C1 C SINGLE n 1.503 0.0100 1.503 0.0100 +ZND C18 C23 SINGLE n 1.501 0.0106 1.501 0.0106 +ZND C4 H1 SINGLE n 1.085 0.0150 0.948 0.0107 +ZND C7 H2 SINGLE n 1.092 0.0100 0.971 0.0135 +ZND C7 H3 SINGLE n 1.092 0.0100 0.971 0.0135 +ZND C7 H4 SINGLE n 1.092 0.0100 0.971 0.0135 +ZND C8 H5 SINGLE n 1.085 0.0150 0.952 0.0200 +ZND C10 H6 SINGLE n 1.085 0.0150 0.948 0.0107 +ZND C13 H7 SINGLE n 1.085 0.0150 0.948 0.0107 +ZND C28 H9 SINGLE n 1.092 0.0100 0.985 0.0125 +ZND C28 H10 SINGLE n 1.092 0.0100 0.985 0.0125 +ZND C27 H11 SINGLE n 1.092 0.0100 0.983 0.0149 +ZND C27 H12 SINGLE n 1.092 0.0100 0.983 0.0149 +ZND C26 H13 SINGLE n 1.092 0.0100 0.971 0.0135 +ZND C26 H14 SINGLE n 1.092 0.0100 0.971 0.0135 +ZND C26 H15 SINGLE n 1.092 0.0100 0.971 0.0135 +ZND C20 H16 SINGLE n 1.092 0.0100 0.983 0.0149 +ZND C20 H17 SINGLE n 1.092 0.0100 0.983 0.0149 +ZND C21 H18 SINGLE n 1.092 0.0100 0.985 0.0125 +ZND C21 H19 SINGLE n 1.092 0.0100 0.985 0.0125 +ZND C23 H21 SINGLE n 1.092 0.0100 0.971 0.0135 +ZND C23 H22 SINGLE n 1.092 0.0100 0.971 0.0135 +ZND C23 H23 SINGLE n 1.092 0.0100 0.971 0.0135 +ZND C16 H24 SINGLE n 1.085 0.0150 0.948 0.0107 +ZND C2 H25 SINGLE n 1.085 0.0150 0.952 0.0200 +ZND C H26 SINGLE n 1.092 0.0100 0.971 0.0135 +ZND C H27 SINGLE n 1.092 0.0100 0.971 0.0135 +ZND C H28 SINGLE n 1.092 0.0100 0.971 0.0135 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ZND ZN N2 C9 127.1845 5.0 +ZND ZN N2 C5 127.1845 5.0 +ZND ZN N C11 127.3755 5.0 +ZND ZN N C12 127.3755 5.0 +ZND ZN N3 C3 127.1845 5.0 +ZND ZN N3 C17 127.1845 5.0 +ZND ZN N1 C14 127.3755 5.0 +ZND ZN N1 C15 127.3755 5.0 +ZND C5 C4 C3 124.237 3.00 +ZND C5 C4 H1 117.882 3.00 +ZND C3 C4 H1 117.882 3.00 +ZND C6 C5 N2 109.126 1.50 +ZND C6 C5 C4 128.314 3.00 +ZND N2 C5 C4 122.560 3.00 +ZND C8 C6 C7 123.836 3.00 +ZND C8 C6 C5 108.602 3.00 +ZND C7 C6 C5 127.562 1.50 +ZND C14 N1 C15 105.249 3.00 +ZND C6 C7 H2 109.464 1.50 +ZND C6 C7 H3 109.464 1.50 +ZND C6 C7 H4 109.464 1.50 +ZND H2 C7 H3 109.322 1.87 +ZND H2 C7 H4 109.322 1.87 +ZND H3 C7 H4 109.322 1.87 +ZND C9 C8 C6 107.359 3.00 +ZND C9 C8 H5 127.148 1.50 +ZND C6 C8 H5 125.493 1.50 +ZND C9 N2 C5 105.631 3.00 +ZND C8 C9 C10 128.453 3.00 +ZND C8 C9 N2 109.282 2.03 +ZND C10 C9 N2 122.264 3.00 +ZND C9 C10 C11 124.237 3.00 +ZND C9 C10 H6 117.882 3.00 +ZND C11 C10 H6 117.882 3.00 +ZND C10 C11 C25 128.506 3.00 +ZND C10 C11 N 122.751 3.00 +ZND C25 C11 N 108.743 1.50 +ZND C24 C12 N 108.743 1.50 +ZND C24 C12 C13 128.506 3.00 +ZND N C12 C13 122.751 3.00 +ZND C3 N3 C17 105.631 3.00 +ZND C12 C13 C14 124.237 3.00 +ZND C12 C13 H7 117.882 3.00 +ZND C14 C13 H7 117.882 3.00 +ZND C13 C14 N1 122.751 3.00 +ZND C13 C14 C19 128.506 3.00 +ZND N1 C14 C19 108.743 1.50 +ZND N1 C15 C16 122.751 3.00 +ZND N1 C15 C18 108.743 1.50 +ZND C16 C15 C18 128.506 3.00 +ZND O3 C29 C28 117.968 3.00 +ZND O3 C29 O2 124.063 1.82 +ZND C28 C29 O2 117.968 3.00 +ZND C27 C28 C29 114.716 3.00 +ZND C27 C28 H9 108.790 1.50 +ZND C27 C28 H10 108.790 1.50 +ZND C29 C28 H9 108.586 1.50 +ZND C29 C28 H10 108.586 1.50 +ZND H9 C28 H10 107.505 1.50 +ZND C24 C27 C28 113.932 3.00 +ZND C24 C27 H11 109.001 1.50 +ZND C24 C27 H12 109.001 1.50 +ZND C28 C27 H11 108.631 1.50 +ZND C28 C27 H12 108.631 1.50 +ZND H11 C27 H12 107.419 2.31 +ZND C25 C24 C27 125.990 1.50 +ZND C25 C24 C12 108.632 3.00 +ZND C27 C24 C12 125.377 3.00 +ZND C26 C25 C11 126.624 1.50 +ZND C26 C25 C24 124.744 3.00 +ZND C11 C25 C24 108.632 3.00 +ZND C25 C26 H13 109.572 1.50 +ZND C25 C26 H14 109.572 1.50 +ZND C25 C26 H15 109.572 1.50 +ZND H13 C26 H14 109.322 1.87 +ZND H13 C26 H15 109.322 1.87 +ZND H14 C26 H15 109.322 1.87 +ZND C11 N C12 105.249 3.00 +ZND C14 C19 C20 125.377 3.00 +ZND C14 C19 C18 108.632 3.00 +ZND C20 C19 C18 125.990 1.50 +ZND C21 C20 C19 113.932 3.00 +ZND C21 C20 H16 108.631 1.50 +ZND C21 C20 H17 108.631 1.50 +ZND C19 C20 H16 109.001 1.50 +ZND C19 C20 H17 109.001 1.50 +ZND H16 C20 H17 107.419 2.31 +ZND C22 C21 C20 114.716 3.00 +ZND C22 C21 H18 108.586 1.50 +ZND C22 C21 H19 108.586 1.50 +ZND C20 C21 H18 108.790 1.50 +ZND C20 C21 H19 108.790 1.50 +ZND H18 C21 H19 107.505 1.50 +ZND O1 C22 O 124.063 1.82 +ZND O1 C22 C21 117.968 3.00 +ZND O C22 C21 117.968 3.00 +ZND C19 C18 C15 108.632 3.00 +ZND C19 C18 C23 124.744 3.00 +ZND C15 C18 C23 126.624 1.50 +ZND C18 C23 H21 109.572 1.50 +ZND C18 C23 H22 109.572 1.50 +ZND C18 C23 H23 109.572 1.50 +ZND H21 C23 H22 109.322 1.87 +ZND H21 C23 H23 109.322 1.87 +ZND H22 C23 H23 109.322 1.87 +ZND C17 C16 C15 124.237 3.00 +ZND C17 C16 H24 117.882 3.00 +ZND C15 C16 H24 117.882 3.00 +ZND N3 C17 C1 109.126 1.50 +ZND N3 C17 C16 122.560 3.00 +ZND C1 C17 C16 128.314 3.00 +ZND C4 C3 N3 122.264 3.00 +ZND C4 C3 C2 128.453 3.00 +ZND N3 C3 C2 109.282 2.03 +ZND C3 C2 C1 107.359 3.00 +ZND C3 C2 H25 127.148 1.50 +ZND C1 C2 H25 125.493 1.50 +ZND C2 C1 C17 108.602 3.00 +ZND C2 C1 C 123.836 3.00 +ZND C17 C1 C 127.562 1.50 +ZND C1 C H26 109.464 1.50 +ZND C1 C H27 109.464 1.50 +ZND C1 C H28 109.464 1.50 +ZND H26 C H27 109.322 1.87 +ZND H26 C H28 109.322 1.87 +ZND H27 C H28 109.322 1.87 +ZND N1 ZN N 88.06 3.41 +ZND N1 ZN N2 159.23 7.01 +ZND N1 ZN N3 88.06 3.41 +ZND N ZN N2 88.06 3.41 +ZND N ZN N3 159.23 7.01 +ZND N2 ZN N3 88.06 3.41 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +ZND const_0 C10 C11 C25 C26 0.000 0.0 1 +ZND const_1 C10 C11 N C12 180.000 0.0 1 +ZND sp2_sp2_1 C24 C12 C13 C14 180.000 5.0 2 +ZND const_2 C13 C12 C24 C27 0.000 0.0 1 +ZND const_3 C13 C12 N C11 180.000 0.0 1 +ZND const_4 C16 C17 N3 C3 180.000 0.0 1 +ZND const_5 C4 C3 N3 C17 180.000 0.0 1 +ZND sp2_sp2_2 C12 C13 C14 N1 0.000 5.0 2 +ZND const_6 C13 C14 C19 C20 0.000 0.0 1 +ZND const_7 C16 C15 C18 C23 0.000 0.0 1 +ZND sp2_sp2_3 N1 C15 C16 C17 0.000 5.0 2 +ZND sp2_sp3_1 O3 C29 C28 C27 120.000 20.0 6 +ZND sp3_sp3_1 C24 C27 C28 C29 180.000 10.0 3 +ZND sp2_sp3_2 C25 C24 C27 C28 -90.000 20.0 6 +ZND sp2_sp2_4 C3 C4 C5 C6 180.000 5.0 2 +ZND sp2_sp2_5 N3 C3 C4 C5 0.000 5.0 2 +ZND const_8 C27 C24 C25 C26 0.000 0.0 1 +ZND sp2_sp3_3 C11 C25 C26 H13 150.000 20.0 6 +ZND sp2_sp3_4 C14 C19 C20 C21 -90.000 20.0 6 +ZND const_9 C23 C18 C19 C20 0.000 0.0 1 +ZND sp3_sp3_2 C19 C20 C21 C22 180.000 10.0 3 +ZND sp2_sp3_5 O1 C22 C21 C20 120.000 20.0 6 +ZND const_10 C4 C5 C6 C7 0.000 0.0 1 +ZND const_11 C4 C5 N2 C9 180.000 0.0 1 +ZND sp2_sp3_6 C19 C18 C23 H21 150.000 20.0 6 +ZND sp2_sp2_6 C15 C16 C17 N3 0.000 5.0 2 +ZND const_12 C C1 C17 C16 0.000 0.0 1 +ZND const_13 C1 C2 C3 C4 180.000 0.0 1 +ZND const_14 C C1 C2 C3 180.000 0.0 1 +ZND sp2_sp3_7 C2 C1 C H26 150.000 20.0 6 +ZND sp2_sp3_8 C8 C6 C7 H2 150.000 20.0 6 +ZND const_15 C7 C6 C8 C9 180.000 0.0 1 +ZND const_16 C13 C14 N1 C15 180.000 0.0 1 +ZND const_17 C16 C15 N1 C14 180.000 0.0 1 +ZND const_18 C6 C8 C9 C10 180.000 0.0 1 +ZND const_19 C10 C9 N2 C5 180.000 0.0 1 +ZND sp2_sp2_7 C11 C10 C9 C8 180.000 5.0 2 +ZND sp2_sp2_8 C9 C10 C11 C25 180.000 5.0 2 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +ZND plan-11 ZN 0.060 +ZND plan-11 N2 0.060 +ZND plan-11 C9 0.060 +ZND plan-11 C5 0.060 +ZND plan-12 ZN 0.060 +ZND plan-12 N 0.060 +ZND plan-12 C11 0.060 +ZND plan-12 C12 0.060 +ZND plan-13 ZN 0.060 +ZND plan-13 N3 0.060 +ZND plan-13 C3 0.060 +ZND plan-13 C17 0.060 +ZND plan-14 ZN 0.060 +ZND plan-14 N1 0.060 +ZND plan-14 C14 0.060 +ZND plan-14 C15 0.060 +ZND plan-1 C10 0.020 +ZND plan-1 C11 0.020 +ZND plan-1 C12 0.020 +ZND plan-1 C13 0.020 +ZND plan-1 C24 0.020 +ZND plan-1 C25 0.020 +ZND plan-1 C26 0.020 +ZND plan-1 C27 0.020 +ZND plan-1 N 0.020 +ZND plan-2 C 0.020 +ZND plan-2 C1 0.020 +ZND plan-2 C16 0.020 +ZND plan-2 C17 0.020 +ZND plan-2 C2 0.020 +ZND plan-2 C3 0.020 +ZND plan-2 C4 0.020 +ZND plan-2 H25 0.020 +ZND plan-2 N3 0.020 +ZND plan-3 C13 0.020 +ZND plan-3 C14 0.020 +ZND plan-3 C15 0.020 +ZND plan-3 C16 0.020 +ZND plan-3 C18 0.020 +ZND plan-3 C19 0.020 +ZND plan-3 C20 0.020 +ZND plan-3 C23 0.020 +ZND plan-3 N1 0.020 +ZND plan-4 C10 0.020 +ZND plan-4 C4 0.020 +ZND plan-4 C5 0.020 +ZND plan-4 C6 0.020 +ZND plan-4 C7 0.020 +ZND plan-4 C8 0.020 +ZND plan-4 C9 0.020 +ZND plan-4 H5 0.020 +ZND plan-4 N2 0.020 +ZND plan-5 C3 0.020 +ZND plan-5 C4 0.020 +ZND plan-5 C5 0.020 +ZND plan-5 H1 0.020 +ZND plan-6 C10 0.020 +ZND plan-6 C11 0.020 +ZND plan-6 C9 0.020 +ZND plan-6 H6 0.020 +ZND plan-7 C12 0.020 +ZND plan-7 C13 0.020 +ZND plan-7 C14 0.020 +ZND plan-7 H7 0.020 +ZND plan-8 C28 0.020 +ZND plan-8 C29 0.020 +ZND plan-8 O2 0.020 +ZND plan-8 O3 0.020 +ZND plan-9 C21 0.020 +ZND plan-9 C22 0.020 +ZND plan-9 O 0.020 +ZND plan-9 O1 0.020 +ZND plan-10 C15 0.020 +ZND plan-10 C16 0.020 +ZND plan-10 C17 0.020 +ZND plan-10 H24 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ZND ring-1 C11 YES +ZND ring-1 C12 YES +ZND ring-1 C24 YES +ZND ring-1 C25 YES +ZND ring-1 N YES +ZND ring-2 N3 YES +ZND ring-2 C17 YES +ZND ring-2 C3 YES +ZND ring-2 C2 YES +ZND ring-2 C1 YES +ZND ring-3 N1 YES +ZND ring-3 C14 YES +ZND ring-3 C15 YES +ZND ring-3 C19 YES +ZND ring-3 C18 YES +ZND ring-4 C5 YES +ZND ring-4 C6 YES +ZND ring-4 C8 YES +ZND ring-4 N2 YES +ZND ring-4 C9 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZND acedrg 311 'dictionary generator' +ZND 'acedrg_database' 12 'data source' +ZND rdkit 2019.09.1 'Chemoinformatics tool' +ZND servalcat 0.4.93 'optimization tool' +ZND metalCoord 0.1.63 'metal coordination analysis' diff --git a/z/ZNH.cif b/z/ZNH.cif index bd9cd7cbf..5faa01d11 100644 --- a/z/ZNH.cif +++ b/z/ZNH.cif @@ -7,91 +7,92 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ZNH ZNH 'PROTOPORPHYRIN IX CONTAINING ZN ' NON-POLYMER 73 43 . +ZNH ZNH "PROTOPORPHYRIN IX CONTAINING ZN" NON-POLYMER 72 42 . data_comp_ZNH loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ZNH O2D O OC -0.500 0.000 0.000 0.000 -ZNH CGD C C 0.000 -1.215 -0.146 -0.258 -ZNH O1D O OC -0.500 -1.644 -0.306 -1.422 -ZNH CBD C CH2 0.000 -2.186 -0.119 0.913 -ZNH HBD1 H H 0.000 -2.012 0.814 1.453 -ZNH HBD2 H H 0.000 -1.935 -0.964 1.558 -ZNH CAD C CH2 0.000 -3.654 -0.206 0.507 -ZNH HAD1 H H 0.000 -3.897 -1.206 0.143 -ZNH HAD2 H H 0.000 -3.887 0.528 -0.268 -ZNH C3D C CR5 0.000 -4.470 0.094 1.754 -ZNH C2D C CR5 0.000 -4.896 1.322 2.184 -ZNH CMD C CH3 0.000 -4.766 2.667 1.476 -ZNH HMD3 H H 0.000 -5.729 3.075 1.303 -ZNH HMD2 H H 0.000 -4.206 3.335 2.079 -ZNH HMD1 H H 0.000 -4.270 2.535 0.547 -ZNH C1D C CR5 0.000 -5.509 1.113 3.456 -ZNH CHD C C1 0.000 -5.975 2.122 4.322 -ZNH HHD H H 0.000 -5.955 3.123 3.925 -ZNH C4D C CR5 0.000 -4.845 -0.852 2.754 -ZNH CHA C C1 0.000 -4.625 -2.229 2.710 -ZNH HHA H H 0.000 -4.093 -2.586 1.845 -ZNH ND N NR5 0.000 -5.479 -0.213 3.781 -ZNH ZN ZN ZN 0.000 -6.191 -1.076 5.512 -ZNH NB N NR5 0.000 -6.881 -1.915 7.229 -ZNH C4B C CR5 0.000 -7.921 -2.803 7.367 -ZNH C3B C CR5 0.000 -8.011 -3.271 8.752 -ZNH CAB C C1 0.000 -9.002 -4.086 9.269 -ZNH HAB H H 0.000 -9.072 -5.113 8.951 -ZNH CBB C C2 0.000 -9.906 -3.586 10.194 -ZNH HBB2 H H 0.000 -10.694 -4.214 10.611 -ZNH HBB1 H H 0.000 -9.855 -2.550 10.530 -ZNH C2B C CR5 0.000 -6.984 -2.667 9.429 -ZNH CMB C CH3 0.000 -6.518 -2.905 10.864 -ZNH HMB3 H H 0.000 -5.542 -3.321 10.859 -ZNH HMB2 H H 0.000 -6.504 -1.986 11.393 -ZNH HMB1 H H 0.000 -7.181 -3.577 11.349 -ZNH C1B C CR5 0.000 -6.314 -1.805 8.476 -ZNH CHB C C1 0.000 -5.272 -0.938 8.789 -ZNH HHB H H 0.000 -4.749 -0.177 9.344 -ZNH NC N NR5 0.000 -6.557 0.798 6.281 -ZNH C4C C CR5 0.000 -6.460 1.999 5.626 -ZNH C3C C CR5 0.000 -6.925 3.079 6.482 -ZNH CAC C C1 0.000 -7.015 4.425 6.100 -ZNH HAC H H 0.000 -7.535 4.652 5.184 -ZNH CBC C C2 0.000 -6.482 5.484 6.819 -ZNH HBC2 H H 0.000 -6.584 6.512 6.470 -ZNH HBC1 H H 0.000 -5.946 5.319 7.754 -ZNH C2C C CR5 0.000 -7.287 2.502 7.671 -ZNH CMC C CH3 0.000 -7.807 3.156 8.946 -ZNH HMC3 H H 0.000 -8.766 2.768 9.181 -ZNH HMC2 H H 0.000 -7.143 2.956 9.747 -ZNH HMC1 H H 0.000 -7.880 4.205 8.805 -ZNH C1C C CR5 0.000 -7.071 1.082 7.525 -ZNH CHC C C1 0.000 -7.455 0.120 8.475 -ZNH HHC H H 0.000 -7.583 0.364 9.516 -ZNH NA N NR5 0.000 -5.685 -2.918 4.780 -ZNH C4A C CR5 0.000 -5.947 -4.114 5.389 -ZNH C3A C CR5 0.000 -5.394 -5.195 4.599 -ZNH CMA C CH3 0.000 -5.475 -6.682 4.917 -ZNH HMA3 H H 0.000 -5.984 -7.187 4.137 -ZNH HMA2 H H 0.000 -4.496 -7.081 5.012 -ZNH HMA1 H H 0.000 -6.000 -6.824 5.827 -ZNH C2A C CR5 0.000 -4.795 -4.633 3.513 -ZNH C1A C CR5 0.000 -5.000 -3.210 3.635 -ZNH CAA C CH2 0.000 -4.061 -5.364 2.386 -ZNH HAA1 H H 0.000 -3.628 -6.295 2.757 -ZNH HAA2 H H 0.000 -3.269 -4.732 1.978 -ZNH CBA C CH2 0.000 -5.078 -5.675 1.295 -ZNH HBA1 H H 0.000 -5.436 -4.721 0.902 -ZNH HBA2 H H 0.000 -5.907 -6.208 1.764 -ZNH CGA C C 0.000 -4.513 -6.511 0.161 -ZNH O1A O OC -0.500 -5.297 -6.887 -0.739 -ZNH O2A O OC -0.500 -3.296 -6.802 0.159 +ZNH ZN ZN ZN ZN 2.00 29.157 23.174 0.191 +ZNH CHA CHA C C1 0 30.735 23.446 -2.836 +ZNH CHB CHB C C1 0 31.285 20.635 1.039 +ZNH CHC CHC C C1 0 27.944 23.228 3.395 +ZNH CHD CHD C C1 0 27.384 26.028 -0.520 +ZNH NA NA N NRD5 -1 30.788 22.203 -0.747 +ZNH C1A C1A C CR5 0 31.232 22.427 -2.009 +ZNH C2A C2A C CR5 0 32.223 21.510 -2.308 +ZNH C3A C3A C CR5 0 32.378 20.711 -1.210 +ZNH C4A C4A C CR5 0 31.486 21.146 -0.255 +ZNH CMA CMA C CH3 0 33.350 19.563 -1.096 +ZNH CAA CAA C CH2 0 32.976 21.404 -3.611 +ZNH CBA CBA C CH2 0 32.286 20.529 -4.654 +ZNH CGA CGA C C 0 33.166 20.139 -5.838 +ZNH O1A O1A O O 0 33.697 19.009 -5.828 +ZNH O2A O2A O OC -1 33.311 20.971 -6.759 +ZNH NB NB N NRD5 1 29.581 22.095 1.962 +ZNH C1B C1B C CR5 0 30.450 21.064 2.086 +ZNH C2B C2B C CR5 0 30.378 20.538 3.377 +ZNH C3B C3B C CR5 0 29.411 21.292 4.098 +ZNH C4B C4B C CR5 0 28.932 22.231 3.184 +ZNH CMB CMB C CH3 0 31.191 19.396 3.922 +ZNH CAB CAB C C1 0 28.921 21.155 5.505 +ZNH CBB CBB C C2 0 29.068 20.264 6.463 +ZNH NC NC N NRD5 -1 27.873 24.448 1.295 +ZNH C1C C1C C CR5 0 27.466 24.265 2.574 +ZNH C2C C2C C CR5 0 26.538 25.250 2.919 +ZNH C3C C3C C CR5 0 26.366 26.098 1.791 +ZNH C4C C4C C CR5 0 27.193 25.558 0.805 +ZNH CMC CMC C CH3 0 25.860 25.409 4.253 +ZNH CAC CAC C C1 0 25.484 27.291 1.594 +ZNH CBC CBC C C2 0 24.497 27.843 2.269 +ZNH ND ND N NRD5 1 29.091 24.547 -1.419 +ZNH C1D C1D C CR5 0 28.249 25.607 -1.543 +ZNH C2D C2D C CR5 0 28.404 26.163 -2.791 +ZNH C3D C3D C CR5 0 29.347 25.428 -3.453 +ZNH C4D C4D C CR5 0 29.768 24.434 -2.591 +ZNH CMD CMD C CH3 0 27.666 27.354 -3.350 +ZNH CAD CAD C CH2 0 29.846 25.664 -4.857 +ZNH CBD CBD C CH2 0 31.088 26.546 -4.937 +ZNH CGD CGD C C 0 31.420 27.049 -6.339 +ZNH O1D O1D O O 0 32.049 26.285 -7.101 +ZNH O2D O2D O OC -1 31.045 28.198 -6.653 +ZNH HHA HHA H H 0 31.110 23.467 -3.704 +ZNH HHB HHB H H 0 31.773 19.848 1.227 +ZNH HHC HHC H H 0 27.505 23.158 4.229 +ZNH HHD HHD H H 0 26.805 26.734 -0.767 +ZNH HMA1 HMA1 H H 0 33.495 19.337 -0.164 +ZNH HMA2 HMA2 H H 0 34.203 19.811 -1.486 +ZNH HMA3 HMA3 H H 0 32.995 18.789 -1.562 +ZNH HAA1 HAA1 H H 0 33.877 21.051 -3.449 +ZNH HAA2 HAA2 H H 0 33.101 22.302 -3.989 +ZNH HBA1 HBA1 H H 0 31.496 21.007 -4.995 +ZNH HBA2 HBA2 H H 0 31.968 19.706 -4.216 +ZNH HMB1 HMB1 H H 0 31.379 19.547 4.862 +ZNH HMB2 HMB2 H H 0 32.034 19.327 3.447 +ZNH HMB3 HMB3 H H 0 30.696 18.567 3.822 +ZNH HAB HAB H H 0 28.392 21.874 5.813 +ZNH HBB1 HBB1 H H 0 28.675 20.417 7.307 +ZNH HBB2 HBB2 H H 0 29.541 19.465 6.305 +ZNH HMC1 HMC1 H H 0 25.710 26.349 4.434 +ZNH HMC2 HMC2 H H 0 26.417 25.044 4.958 +ZNH HMC3 HMC3 H H 0 25.007 24.943 4.242 +ZNH HAC HAC H H 0 25.672 27.800 0.822 +ZNH HBC1 HBC1 H H 0 24.103 28.639 1.952 +ZNH HBC2 HBC2 H H 0 24.165 27.436 3.051 +ZNH HMD1 HMD1 H H 0 28.234 27.840 -3.969 +ZNH HMD2 HMD2 H H 0 27.410 27.954 -2.633 +ZNH HMD3 HMD3 H H 0 26.868 27.053 -3.816 +ZNH HAD1 HAD1 H H 0 29.136 26.072 -5.399 +ZNH HAD2 HAD2 H H 0 30.048 24.801 -5.280 +ZNH HBD1 HBD1 H H 0 31.860 26.038 -4.595 +ZNH HBD2 HBD2 H H 0 30.963 27.324 -4.346 loop_ _chem_comp_tree.comp_id @@ -99,177 +100,255 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -ZNH O2D n/a CGD START -ZNH CGD O2D CBD . -ZNH O1D CGD . . -ZNH CBD CGD CAD . -ZNH HBD1 CBD . . -ZNH HBD2 CBD . . -ZNH CAD CBD C3D . -ZNH HAD1 CAD . . -ZNH HAD2 CAD . . -ZNH C3D CAD C4D . -ZNH C2D C3D C1D . -ZNH CMD C2D HMD1 . -ZNH HMD3 CMD . . -ZNH HMD2 CMD . . -ZNH HMD1 CMD . . -ZNH C1D C2D CHD . -ZNH CHD C1D HHD . -ZNH HHD CHD . . -ZNH C4D C3D ND . -ZNH CHA C4D HHA . -ZNH HHA CHA . . -ZNH ND C4D ZN . -ZNH ZN ND NA . -ZNH NB ZN C4B . -ZNH C4B NB C3B . -ZNH C3B C4B C2B . -ZNH CAB C3B CBB . -ZNH HAB CAB . . -ZNH CBB CAB HBB1 . -ZNH HBB2 CBB . . -ZNH HBB1 CBB . . -ZNH C2B C3B C1B . -ZNH CMB C2B HMB1 . -ZNH HMB3 CMB . . -ZNH HMB2 CMB . . -ZNH HMB1 CMB . . -ZNH C1B C2B CHB . -ZNH CHB C1B HHB . -ZNH HHB CHB . . -ZNH NC ZN C4C . -ZNH C4C NC C3C . -ZNH C3C C4C C2C . -ZNH CAC C3C CBC . -ZNH HAC CAC . . -ZNH CBC CAC HBC1 . -ZNH HBC2 CBC . . -ZNH HBC1 CBC . . -ZNH C2C C3C C1C . -ZNH CMC C2C HMC1 . -ZNH HMC3 CMC . . -ZNH HMC2 CMC . . -ZNH HMC1 CMC . . -ZNH C1C C2C CHC . -ZNH CHC C1C HHC . -ZNH HHC CHC . . -ZNH NA ZN C4A . -ZNH C4A NA C3A . -ZNH C3A C4A C2A . -ZNH CMA C3A HMA1 . -ZNH HMA3 CMA . . -ZNH HMA2 CMA . . -ZNH HMA1 CMA . . -ZNH C2A C3A CAA . -ZNH C1A C2A . . -ZNH CAA C2A CBA . -ZNH HAA1 CAA . . -ZNH HAA2 CAA . . -ZNH CBA CAA CGA . -ZNH HBA1 CBA . . -ZNH HBA2 CBA . . -ZNH CGA CBA O2A . -ZNH O1A CGA . . -ZNH O2A CGA . END -ZNH CHA C1A . ADD -ZNH CHB C4A . ADD -ZNH CHC C4B . ADD -ZNH CHD C4C . ADD -ZNH NA C1A . ADD -ZNH NB C1B . ADD -ZNH NC C1C . ADD -ZNH ND C1D . ADD +ZNH O2D n/a CGD START +ZNH CGD O2D CBD . +ZNH O1D CGD . . +ZNH CBD CGD CAD . +ZNH HBD1 CBD . . +ZNH HBD2 CBD . . +ZNH CAD CBD C3D . +ZNH HAD1 CAD . . +ZNH HAD2 CAD . . +ZNH C3D CAD C4D . +ZNH C2D C3D C1D . +ZNH CMD C2D HMD1 . +ZNH HMD3 CMD . . +ZNH HMD2 CMD . . +ZNH HMD1 CMD . . +ZNH C1D C2D CHD . +ZNH CHD C1D HHD . +ZNH HHD CHD . . +ZNH C4D C3D ND . +ZNH CHA C4D HHA . +ZNH HHA CHA . . +ZNH ND C4D ZN . +ZNH ZN ND NA . +ZNH NB ZN C4B . +ZNH C4B NB C3B . +ZNH C3B C4B C2B . +ZNH CAB C3B CBB . +ZNH HAB CAB . . +ZNH CBB CAB HBB1 . +ZNH HBB2 CBB . . +ZNH HBB1 CBB . . +ZNH C2B C3B C1B . +ZNH CMB C2B HMB1 . +ZNH HMB3 CMB . . +ZNH HMB2 CMB . . +ZNH HMB1 CMB . . +ZNH C1B C2B CHB . +ZNH CHB C1B HHB . +ZNH HHB CHB . . +ZNH NC ZN C4C . +ZNH C4C NC C3C . +ZNH C3C C4C C2C . +ZNH CAC C3C CBC . +ZNH HAC CAC . . +ZNH CBC CAC HBC1 . +ZNH HBC2 CBC . . +ZNH HBC1 CBC . . +ZNH C2C C3C C1C . +ZNH CMC C2C HMC1 . +ZNH HMC3 CMC . . +ZNH HMC2 CMC . . +ZNH HMC1 CMC . . +ZNH C1C C2C CHC . +ZNH CHC C1C HHC . +ZNH HHC CHC . . +ZNH NA ZN C4A . +ZNH C4A NA C3A . +ZNH C3A C4A C2A . +ZNH CMA C3A HMA1 . +ZNH HMA3 CMA . . +ZNH HMA2 CMA . . +ZNH HMA1 CMA . . +ZNH C2A C3A CAA . +ZNH C1A C2A . . +ZNH CAA C2A CBA . +ZNH HAA1 CAA . . +ZNH HAA2 CAA . . +ZNH CBA CAA CGA . +ZNH HBA1 CBA . . +ZNH HBA2 CBA . . +ZNH CGA CBA O2A . +ZNH O1A CGA . . +ZNH O2A CGA . END +ZNH CHA C1A . ADD +ZNH CHB C4A . ADD +ZNH CHC C4B . ADD +ZNH CHD C4C . ADD +ZNH NA C1A . ADD +ZNH NB C1B . ADD +ZNH NC C1C . ADD +ZNH ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZNH CHA C(C[5a]C[5a]N[5a])2(H) +ZNH CHB C(C[5a]C[5a]N[5a])2(H) +ZNH CHC C(C[5a]C[5a]N[5a])2(H) +ZNH CHD C(C[5a]C[5a]N[5a])2(H) +ZNH NA N[5a](C[5a]C[5a]C)2{2|C<4>} +ZNH C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ZNH C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +ZNH C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +ZNH C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ZNH CMA C(C[5a]C[5a]2)(H)3 +ZNH CAA C(C[5a]C[5a]2)(CCHH)(H)2 +ZNH CBA C(CC[5a]HH)(COO)(H)2 +ZNH CGA C(CCHH)(O)2 +ZNH O1A O(CCO) +ZNH O2A O(CCO) +ZNH NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +ZNH C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +ZNH C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +ZNH C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +ZNH C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ZNH CMB C(C[5a]C[5a]2)(H)3 +ZNH CAB C(C[5a]C[5a]2)(CHH)(H) +ZNH CBB C(CC[5a]H)(H)2 +ZNH NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +ZNH C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +ZNH C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +ZNH C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +ZNH C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ZNH CMC C(C[5a]C[5a]2)(H)3 +ZNH CAC C(C[5a]C[5a]2)(CHH)(H) +ZNH CBC C(CC[5a]H)(H)2 +ZNH ND N[5a](C[5a]C[5a]C)2{2|C<4>} +ZNH C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ZNH C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +ZNH C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +ZNH C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ZNH CMD C(C[5a]C[5a]2)(H)3 +ZNH CAD C(C[5a]C[5a]2)(CCHH)(H)2 +ZNH CBD C(CC[5a]HH)(COO)(H)2 +ZNH CGD C(CCHH)(O)2 +ZNH O1D O(CCO) +ZNH O2D O(CCO) +ZNH HHA H(CC[5a]2) +ZNH HHB H(CC[5a]2) +ZNH HHC H(CC[5a]2) +ZNH HHD H(CC[5a]2) +ZNH HMA1 H(CC[5a]HH) +ZNH HMA2 H(CC[5a]HH) +ZNH HMA3 H(CC[5a]HH) +ZNH HAA1 H(CC[5a]CH) +ZNH HAA2 H(CC[5a]CH) +ZNH HBA1 H(CCCH) +ZNH HBA2 H(CCCH) +ZNH HMB1 H(CC[5a]HH) +ZNH HMB2 H(CC[5a]HH) +ZNH HMB3 H(CC[5a]HH) +ZNH HAB H(CC[5a]C) +ZNH HBB1 H(CCH) +ZNH HBB2 H(CCH) +ZNH HMC1 H(CC[5a]HH) +ZNH HMC2 H(CC[5a]HH) +ZNH HMC3 H(CC[5a]HH) +ZNH HAC H(CC[5a]C) +ZNH HBC1 H(CCH) +ZNH HBC2 H(CCH) +ZNH HMD1 H(CC[5a]HH) +ZNH HMD2 H(CC[5a]HH) +ZNH HMD3 H(CC[5a]HH) +ZNH HAD1 H(CC[5a]CH) +ZNH HAD2 H(CC[5a]CH) +ZNH HBD1 H(CCCH) +ZNH HBD2 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ZNH NA ZN single 2.150 0.020 2.150 0.020 -ZNH NB ZN single 2.150 0.020 2.150 0.020 -ZNH NC ZN single 2.150 0.020 2.150 0.020 -ZNH ZN ND single 2.150 0.020 2.150 0.020 -ZNH CHA C1A double 1.483 0.020 1.483 0.020 -ZNH CHA C4D single 1.483 0.020 1.483 0.020 -ZNH HHA CHA single 1.082 0.013 0.975 0.010 -ZNH CHB C4A double 1.483 0.020 1.483 0.020 -ZNH CHB C1B single 1.483 0.020 1.483 0.020 -ZNH HHB CHB single 1.082 0.013 0.975 0.010 -ZNH CHC C4B double 1.483 0.020 1.483 0.020 -ZNH CHC C1C single 1.483 0.020 1.483 0.020 -ZNH HHC CHC single 1.082 0.013 0.975 0.010 -ZNH CHD C4C single 1.483 0.020 1.483 0.020 -ZNH CHD C1D double 1.483 0.020 1.483 0.020 -ZNH HHD CHD single 1.082 0.013 0.975 0.010 -ZNH NA C1A single 1.337 0.020 1.337 0.020 -ZNH C4A NA single 1.337 0.020 1.337 0.020 -ZNH C1A C2A single 1.490 0.020 1.490 0.020 -ZNH C2A C3A double 1.490 0.020 1.490 0.020 -ZNH CAA C2A single 1.510 0.020 1.510 0.020 -ZNH C3A C4A single 1.490 0.020 1.490 0.020 -ZNH CMA C3A single 1.506 0.020 1.506 0.020 -ZNH HMA1 CMA single 1.089 0.010 0.989 0.005 -ZNH HMA2 CMA single 1.089 0.010 0.989 0.005 -ZNH HMA3 CMA single 1.089 0.010 0.989 0.005 -ZNH CBA CAA single 1.524 0.020 1.524 0.020 -ZNH HAA1 CAA single 1.089 0.010 0.989 0.005 -ZNH HAA2 CAA single 1.089 0.010 0.989 0.005 -ZNH CGA CBA single 1.510 0.020 1.510 0.020 -ZNH HBA1 CBA single 1.089 0.010 0.989 0.005 -ZNH HBA2 CBA single 1.089 0.010 0.989 0.005 -ZNH O1A CGA deloc 1.250 0.020 1.250 0.020 -ZNH O2A CGA deloc 1.250 0.020 1.250 0.020 -ZNH NB C1B double 1.337 0.020 1.337 0.020 -ZNH C4B NB single 1.337 0.020 1.337 0.020 -ZNH C1B C2B single 1.490 0.020 1.490 0.020 -ZNH C2B C3B double 1.490 0.020 1.490 0.020 -ZNH CMB C2B single 1.506 0.020 1.506 0.020 -ZNH C3B C4B single 1.490 0.020 1.490 0.020 -ZNH CAB C3B single 1.483 0.020 1.483 0.020 -ZNH HMB1 CMB single 1.089 0.010 0.989 0.005 -ZNH HMB2 CMB single 1.089 0.010 0.989 0.005 -ZNH HMB3 CMB single 1.089 0.010 0.989 0.005 -ZNH CBB CAB double 1.320 0.020 1.320 0.020 -ZNH HAB CAB single 1.082 0.013 0.975 0.010 -ZNH HBB1 CBB single 1.082 0.013 0.975 0.010 -ZNH HBB2 CBB single 1.082 0.013 0.975 0.010 -ZNH NC C1C single 1.337 0.020 1.337 0.020 -ZNH C4C NC single 1.337 0.020 1.337 0.020 -ZNH C1C C2C double 1.490 0.020 1.490 0.020 -ZNH C2C C3C single 1.490 0.020 1.490 0.020 -ZNH CMC C2C single 1.506 0.020 1.506 0.020 -ZNH C3C C4C double 1.490 0.020 1.490 0.020 -ZNH CAC C3C single 1.483 0.020 1.483 0.020 -ZNH HMC1 CMC single 1.089 0.010 0.989 0.005 -ZNH HMC2 CMC single 1.089 0.010 0.989 0.005 -ZNH HMC3 CMC single 1.089 0.010 0.989 0.005 -ZNH CBC CAC double 1.320 0.020 1.320 0.020 -ZNH HAC CAC single 1.082 0.013 0.975 0.010 -ZNH HBC1 CBC single 1.082 0.013 0.975 0.010 -ZNH HBC2 CBC single 1.082 0.013 0.975 0.010 -ZNH ND C1D single 1.337 0.020 1.337 0.020 -ZNH ND C4D double 1.337 0.020 1.337 0.020 -ZNH C1D C2D single 1.490 0.020 1.490 0.020 -ZNH C2D C3D double 1.490 0.020 1.490 0.020 -ZNH CMD C2D single 1.506 0.020 1.506 0.020 -ZNH C4D C3D single 1.490 0.020 1.490 0.020 -ZNH C3D CAD single 1.510 0.020 1.510 0.020 -ZNH HMD1 CMD single 1.089 0.010 0.989 0.005 -ZNH HMD2 CMD single 1.089 0.010 0.989 0.005 -ZNH HMD3 CMD single 1.089 0.010 0.989 0.005 -ZNH CAD CBD single 1.524 0.020 1.524 0.020 -ZNH HAD1 CAD single 1.089 0.010 0.989 0.005 -ZNH HAD2 CAD single 1.089 0.010 0.989 0.005 -ZNH CBD CGD single 1.510 0.020 1.510 0.020 -ZNH HBD1 CBD single 1.089 0.010 0.989 0.005 -ZNH HBD2 CBD single 1.089 0.010 0.989 0.005 -ZNH O1D CGD deloc 1.250 0.020 1.250 0.020 -ZNH CGD O2D deloc 1.250 0.020 1.250 0.020 +ZNH ZN NA SINGLE n 2.08 0.05 2.08 0.05 +ZNH ZN NB SINGLE n 2.08 0.05 2.08 0.05 +ZNH ZN NC SINGLE n 2.08 0.05 2.08 0.05 +ZNH ZN ND SINGLE n 2.08 0.05 2.08 0.05 +ZNH CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +ZNH CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +ZNH CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +ZNH CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 +ZNH CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +ZNH CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +ZNH CHD C4C SINGLE n 1.407 0.0200 1.407 0.0200 +ZNH CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +ZNH NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +ZNH NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +ZNH C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +ZNH C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +ZNH C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +ZNH C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +ZNH C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +ZNH CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +ZNH CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +ZNH CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +ZNH CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +ZNH NB C1B DOUBLE y 1.350 0.0200 1.350 0.0200 +ZNH NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +ZNH C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +ZNH C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 +ZNH C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +ZNH C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +ZNH C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +ZNH CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +ZNH NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +ZNH NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +ZNH C1C C2C DOUBLE y 1.379 0.0175 1.379 0.0175 +ZNH C2C C3C SINGLE y 1.401 0.0200 1.401 0.0200 +ZNH C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +ZNH C3C C4C DOUBLE y 1.388 0.0111 1.388 0.0111 +ZNH C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +ZNH CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +ZNH ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +ZNH ND C4D DOUBLE y 1.350 0.0200 1.350 0.0200 +ZNH C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +ZNH C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +ZNH C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +ZNH C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +ZNH C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +ZNH CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +ZNH CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +ZNH CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +ZNH CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +ZNH CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +ZNH CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +ZNH CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +ZNH CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +ZNH CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +ZNH CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +ZNH CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +ZNH CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +ZNH CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +ZNH CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +ZNH CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +ZNH CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +ZNH CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +ZNH CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +ZNH CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +ZNH CBB HBB1 SINGLE n 1.085 0.0150 0.943 0.0100 +ZNH CBB HBB2 SINGLE n 1.085 0.0150 0.943 0.0100 +ZNH CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +ZNH CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +ZNH CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +ZNH CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +ZNH CBC HBC1 SINGLE n 1.085 0.0150 0.943 0.0100 +ZNH CBC HBC2 SINGLE n 1.085 0.0150 0.943 0.0100 +ZNH CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +ZNH CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +ZNH CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +ZNH CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +ZNH CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +ZNH CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +ZNH CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -278,150 +357,150 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ZNH O2D CGD O1D 123.000 3.000 -ZNH O2D CGD CBD 118.500 3.000 -ZNH O1D CGD CBD 118.500 3.000 -ZNH CGD CBD HBD1 109.470 3.000 -ZNH CGD CBD HBD2 109.470 3.000 -ZNH CGD CBD CAD 109.470 3.000 -ZNH HBD1 CBD HBD2 107.900 3.000 -ZNH HBD1 CBD CAD 109.470 3.000 -ZNH HBD2 CBD CAD 109.470 3.000 -ZNH CBD CAD HAD1 109.470 3.000 -ZNH CBD CAD HAD2 109.470 3.000 -ZNH CBD CAD C3D 109.470 3.000 -ZNH HAD1 CAD HAD2 107.900 3.000 -ZNH HAD1 CAD C3D 109.470 3.000 -ZNH HAD2 CAD C3D 109.470 3.000 -ZNH CAD C3D C2D 126.000 3.000 -ZNH CAD C3D C4D 126.000 3.000 -ZNH C2D C3D C4D 108.000 3.000 -ZNH C3D C2D CMD 126.000 3.000 -ZNH C3D C2D C1D 108.000 3.000 -ZNH CMD C2D C1D 126.000 3.000 -ZNH C2D CMD HMD3 109.470 3.000 -ZNH C2D CMD HMD2 109.470 3.000 -ZNH C2D CMD HMD1 109.470 3.000 -ZNH HMD3 CMD HMD2 109.470 3.000 -ZNH HMD3 CMD HMD1 109.470 3.000 -ZNH HMD2 CMD HMD1 109.470 3.000 -ZNH C2D C1D CHD 117.000 3.000 -ZNH C2D C1D ND 108.000 3.000 -ZNH CHD C1D ND 108.000 3.000 -ZNH C1D CHD HHD 120.000 3.000 -ZNH C1D CHD C4C 120.000 3.000 -ZNH HHD CHD C4C 120.000 3.000 -ZNH C3D C4D CHA 117.000 3.000 -ZNH C3D C4D ND 108.000 3.000 -ZNH CHA C4D ND 108.000 3.000 -ZNH C4D CHA HHA 120.000 3.000 -ZNH C4D CHA C1A 120.000 3.000 -ZNH HHA CHA C1A 120.000 3.000 -ZNH C4D ND ZN 108.000 3.000 -ZNH C4D ND C1D 108.000 3.000 -ZNH ZN ND C1D 108.000 3.000 -ZNH ND ZN NB 180.000 3.000 -ZNH ND ZN NC 90.000 3.000 -ZNH ND ZN NA 90.000 3.000 -ZNH NB ZN NC 90.000 3.000 -ZNH NB ZN NA 90.000 3.000 -ZNH NC ZN NA 180.000 3.000 -ZNH ZN NB C4B 108.000 3.000 -ZNH ZN NB C1B 108.000 3.000 -ZNH C4B NB C1B 108.000 3.000 -ZNH NB C4B C3B 108.000 3.000 -ZNH NB C4B CHC 108.000 3.000 -ZNH C3B C4B CHC 117.000 3.000 -ZNH C4B C3B CAB 117.000 3.000 -ZNH C4B C3B C2B 108.000 3.000 -ZNH CAB C3B C2B 117.000 3.000 -ZNH C3B CAB HAB 120.000 3.000 -ZNH C3B CAB CBB 120.000 3.000 -ZNH HAB CAB CBB 120.000 3.000 -ZNH CAB CBB HBB2 120.000 3.000 -ZNH CAB CBB HBB1 120.000 3.000 -ZNH HBB2 CBB HBB1 120.000 3.000 -ZNH C3B C2B CMB 126.000 3.000 -ZNH C3B C2B C1B 108.000 3.000 -ZNH CMB C2B C1B 126.000 3.000 -ZNH C2B CMB HMB3 109.470 3.000 -ZNH C2B CMB HMB2 109.470 3.000 -ZNH C2B CMB HMB1 109.470 3.000 -ZNH HMB3 CMB HMB2 109.470 3.000 -ZNH HMB3 CMB HMB1 109.470 3.000 -ZNH HMB2 CMB HMB1 109.470 3.000 -ZNH C2B C1B CHB 117.000 3.000 -ZNH C2B C1B NB 108.000 3.000 -ZNH CHB C1B NB 108.000 3.000 -ZNH C1B CHB HHB 120.000 3.000 -ZNH C1B CHB C4A 120.000 3.000 -ZNH HHB CHB C4A 120.000 3.000 -ZNH ZN NC C4C 108.000 3.000 -ZNH ZN NC C1C 108.000 3.000 -ZNH C4C NC C1C 108.000 3.000 -ZNH NC C4C C3C 108.000 3.000 -ZNH NC C4C CHD 108.000 3.000 -ZNH C3C C4C CHD 117.000 3.000 -ZNH C4C C3C CAC 117.000 3.000 -ZNH C4C C3C C2C 108.000 3.000 -ZNH CAC C3C C2C 117.000 3.000 -ZNH C3C CAC HAC 120.000 3.000 -ZNH C3C CAC CBC 120.000 3.000 -ZNH HAC CAC CBC 120.000 3.000 -ZNH CAC CBC HBC2 120.000 3.000 -ZNH CAC CBC HBC1 120.000 3.000 -ZNH HBC2 CBC HBC1 120.000 3.000 -ZNH C3C C2C CMC 126.000 3.000 -ZNH C3C C2C C1C 108.000 3.000 -ZNH CMC C2C C1C 126.000 3.000 -ZNH C2C CMC HMC3 109.470 3.000 -ZNH C2C CMC HMC2 109.470 3.000 -ZNH C2C CMC HMC1 109.470 3.000 -ZNH HMC3 CMC HMC2 109.470 3.000 -ZNH HMC3 CMC HMC1 109.470 3.000 -ZNH HMC2 CMC HMC1 109.470 3.000 -ZNH C2C C1C CHC 117.000 3.000 -ZNH C2C C1C NC 108.000 3.000 -ZNH CHC C1C NC 108.000 3.000 -ZNH C1C CHC HHC 120.000 3.000 -ZNH C1C CHC C4B 120.000 3.000 -ZNH HHC CHC C4B 120.000 3.000 -ZNH ZN NA C4A 108.000 3.000 -ZNH ZN NA C1A 108.000 3.000 -ZNH C4A NA C1A 108.000 3.000 -ZNH NA C4A C3A 108.000 3.000 -ZNH NA C4A CHB 108.000 3.000 -ZNH C3A C4A CHB 117.000 3.000 -ZNH C4A C3A CMA 126.000 3.000 -ZNH C4A C3A C2A 108.000 3.000 -ZNH CMA C3A C2A 126.000 3.000 -ZNH C3A CMA HMA3 109.470 3.000 -ZNH C3A CMA HMA2 109.470 3.000 -ZNH C3A CMA HMA1 109.470 3.000 -ZNH HMA3 CMA HMA2 109.470 3.000 -ZNH HMA3 CMA HMA1 109.470 3.000 -ZNH HMA2 CMA HMA1 109.470 3.000 -ZNH C3A C2A C1A 108.000 3.000 -ZNH C3A C2A CAA 126.000 3.000 -ZNH C1A C2A CAA 126.000 3.000 -ZNH C2A C1A CHA 117.000 3.000 -ZNH C2A C1A NA 108.000 3.000 -ZNH CHA C1A NA 108.000 3.000 -ZNH C2A CAA HAA1 109.470 3.000 -ZNH C2A CAA HAA2 109.470 3.000 -ZNH C2A CAA CBA 109.470 3.000 -ZNH HAA1 CAA HAA2 107.900 3.000 -ZNH HAA1 CAA CBA 109.470 3.000 -ZNH HAA2 CAA CBA 109.470 3.000 -ZNH CAA CBA HBA1 109.470 3.000 -ZNH CAA CBA HBA2 109.470 3.000 -ZNH CAA CBA CGA 109.470 3.000 -ZNH HBA1 CBA HBA2 107.900 3.000 -ZNH HBA1 CBA CGA 109.470 3.000 -ZNH HBA2 CBA CGA 109.470 3.000 -ZNH CBA CGA O1A 118.500 3.000 -ZNH CBA CGA O2A 118.500 3.000 -ZNH O1A CGA O2A 123.000 3.000 +ZNH ZN NA C1A 127.3755 5.0 +ZNH ZN NA C4A 127.3755 5.0 +ZNH ZN NB C1B 127.1020 5.0 +ZNH ZN NB C4B 127.1020 5.0 +ZNH ZN NC C1C 127.1020 5.0 +ZNH ZN NC C4C 127.1020 5.0 +ZNH ZN ND C1D 127.3755 5.0 +ZNH ZN ND C4D 127.3755 5.0 +ZNH C1A CHA C4D 124.237 3.00 +ZNH C1A CHA HHA 117.882 3.00 +ZNH C4D CHA HHA 117.882 3.00 +ZNH C4A CHB C1B 124.237 3.00 +ZNH C4A CHB HHB 117.882 3.00 +ZNH C1B CHB HHB 117.882 3.00 +ZNH C4B CHC C1C 124.237 3.00 +ZNH C4B CHC HHC 117.882 3.00 +ZNH C1C CHC HHC 117.882 3.00 +ZNH C4C CHD C1D 124.237 3.00 +ZNH C4C CHD HHD 117.882 3.00 +ZNH C1D CHD HHD 117.882 3.00 +ZNH C1A NA C4A 105.249 3.00 +ZNH CHA C1A NA 122.751 3.00 +ZNH CHA C1A C2A 128.506 3.00 +ZNH NA C1A C2A 108.743 1.50 +ZNH C1A C2A C3A 108.632 3.00 +ZNH C1A C2A CAA 125.377 3.00 +ZNH C3A C2A CAA 125.990 1.50 +ZNH C2A C3A C4A 108.632 3.00 +ZNH C2A C3A CMA 124.744 3.00 +ZNH C4A C3A CMA 126.624 1.50 +ZNH CHB C4A NA 122.751 3.00 +ZNH CHB C4A C3A 128.506 3.00 +ZNH NA C4A C3A 108.743 1.50 +ZNH C3A CMA HMA1 109.572 1.50 +ZNH C3A CMA HMA2 109.572 1.50 +ZNH C3A CMA HMA3 109.572 1.50 +ZNH HMA1 CMA HMA2 109.322 1.87 +ZNH HMA1 CMA HMA3 109.322 1.87 +ZNH HMA2 CMA HMA3 109.322 1.87 +ZNH C2A CAA CBA 113.932 3.00 +ZNH C2A CAA HAA1 109.001 1.50 +ZNH C2A CAA HAA2 109.001 1.50 +ZNH CBA CAA HAA1 108.631 1.50 +ZNH CBA CAA HAA2 108.631 1.50 +ZNH HAA1 CAA HAA2 107.419 2.31 +ZNH CAA CBA CGA 114.716 3.00 +ZNH CAA CBA HBA1 108.790 1.50 +ZNH CAA CBA HBA2 108.790 1.50 +ZNH CGA CBA HBA1 108.586 1.50 +ZNH CGA CBA HBA2 108.586 1.50 +ZNH HBA1 CBA HBA2 107.505 1.50 +ZNH CBA CGA O1A 117.968 3.00 +ZNH CBA CGA O2A 117.968 3.00 +ZNH O1A CGA O2A 124.063 1.82 +ZNH C1B NB C4B 105.796 3.00 +ZNH CHB C1B NB 122.477 3.00 +ZNH CHB C1B C2B 128.232 3.00 +ZNH NB C1B C2B 109.291 1.50 +ZNH C1B C2B C3B 108.186 3.00 +ZNH C1B C2B CMB 126.778 1.50 +ZNH C3B C2B CMB 125.036 3.00 +ZNH C2B C3B C4B 107.432 3.00 +ZNH C2B C3B CAB 125.770 3.00 +ZNH C4B C3B CAB 126.798 3.00 +ZNH CHC C4B NB 121.757 3.00 +ZNH CHC C4B C3B 128.949 3.00 +ZNH NB C4B C3B 109.294 2.29 +ZNH C2B CMB HMB1 109.572 1.50 +ZNH C2B CMB HMB2 109.572 1.50 +ZNH C2B CMB HMB3 109.572 1.50 +ZNH HMB1 CMB HMB2 109.322 1.87 +ZNH HMB1 CMB HMB3 109.322 1.87 +ZNH HMB2 CMB HMB3 109.322 1.87 +ZNH C3B CAB CBB 127.109 3.00 +ZNH C3B CAB HAB 116.019 1.61 +ZNH CBB CAB HAB 116.872 2.59 +ZNH CAB CBB HBB1 119.970 1.50 +ZNH CAB CBB HBB2 119.970 1.50 +ZNH HBB1 CBB HBB2 120.061 1.50 +ZNH C1C NC C4C 105.796 3.00 +ZNH CHC C1C NC 122.477 3.00 +ZNH CHC C1C C2C 128.232 3.00 +ZNH NC C1C C2C 109.291 1.50 +ZNH C1C C2C C3C 108.186 3.00 +ZNH C1C C2C CMC 126.778 1.50 +ZNH C3C C2C CMC 125.036 3.00 +ZNH C2C C3C C4C 107.432 3.00 +ZNH C2C C3C CAC 125.770 3.00 +ZNH C4C C3C CAC 126.798 3.00 +ZNH CHD C4C NC 121.757 3.00 +ZNH CHD C4C C3C 128.949 3.00 +ZNH NC C4C C3C 109.294 2.29 +ZNH C2C CMC HMC1 109.572 1.50 +ZNH C2C CMC HMC2 109.572 1.50 +ZNH C2C CMC HMC3 109.572 1.50 +ZNH HMC1 CMC HMC2 109.322 1.87 +ZNH HMC1 CMC HMC3 109.322 1.87 +ZNH HMC2 CMC HMC3 109.322 1.87 +ZNH C3C CAC CBC 127.109 3.00 +ZNH C3C CAC HAC 116.019 1.61 +ZNH CBC CAC HAC 116.872 2.59 +ZNH CAC CBC HBC1 119.970 1.50 +ZNH CAC CBC HBC2 119.970 1.50 +ZNH HBC1 CBC HBC2 120.061 1.50 +ZNH C1D ND C4D 105.249 3.00 +ZNH CHD C1D ND 122.751 3.00 +ZNH CHD C1D C2D 128.506 3.00 +ZNH ND C1D C2D 108.743 1.50 +ZNH C1D C2D C3D 108.632 3.00 +ZNH C1D C2D CMD 126.624 1.50 +ZNH C3D C2D CMD 124.744 3.00 +ZNH C2D C3D C4D 108.632 3.00 +ZNH C2D C3D CAD 125.990 1.50 +ZNH C4D C3D CAD 125.377 3.00 +ZNH CHA C4D ND 122.751 3.00 +ZNH CHA C4D C3D 128.506 3.00 +ZNH ND C4D C3D 108.743 1.50 +ZNH C2D CMD HMD1 109.572 1.50 +ZNH C2D CMD HMD2 109.572 1.50 +ZNH C2D CMD HMD3 109.572 1.50 +ZNH HMD1 CMD HMD2 109.322 1.87 +ZNH HMD1 CMD HMD3 109.322 1.87 +ZNH HMD2 CMD HMD3 109.322 1.87 +ZNH C3D CAD CBD 113.932 3.00 +ZNH C3D CAD HAD1 109.001 1.50 +ZNH C3D CAD HAD2 109.001 1.50 +ZNH CBD CAD HAD1 108.631 1.50 +ZNH CBD CAD HAD2 108.631 1.50 +ZNH HAD1 CAD HAD2 107.419 2.31 +ZNH CAD CBD CGD 114.716 3.00 +ZNH CAD CBD HBD1 108.790 1.50 +ZNH CAD CBD HBD2 108.790 1.50 +ZNH CGD CBD HBD1 108.586 1.50 +ZNH CGD CBD HBD2 108.586 1.50 +ZNH HBD1 CBD HBD2 107.505 1.50 +ZNH CBD CGD O1D 117.968 3.00 +ZNH CBD CGD O2D 117.968 3.00 +ZNH O1D CGD O2D 124.063 1.82 +ZNH NA ZN NB 88.06 3.41 +ZNH NA ZN NC 159.23 7.01 +ZNH NA ZN ND 88.06 3.41 +ZNH NB ZN NC 88.06 3.41 +ZNH NB ZN ND 159.23 7.01 +ZNH NC ZN ND 88.06 3.41 loop_ _chem_comp_tor.comp_id @@ -433,151 +512,180 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ZNH var_1 O2D CGD CBD CAD 175.965 20.000 3 -ZNH var_2 CGD CBD CAD C3D -169.676 20.000 3 -ZNH var_3 CBD CAD C3D C4D -85.325 20.000 2 -ZNH CONST_1 CAD C3D C2D C1D 180.000 0.000 0 -ZNH var_4 C3D C2D CMD HMD1 -0.109 20.000 1 -ZNH CONST_2 C3D C2D C1D CHD 180.000 0.000 0 -ZNH var_5 C2D C1D CHD C4C 180.000 20.000 1 -ZNH var_6 C1D CHD C4C NC 0.000 20.000 1 -ZNH CONST_3 CAD C3D C4D ND 180.000 0.000 0 -ZNH var_7 C3D C4D CHA C1A 180.000 20.000 1 -ZNH var_8 C4D CHA C1A C2A 180.000 20.000 1 -ZNH CONST_4 C3D C4D ND ZN 180.000 0.000 0 -ZNH CONST_5 C4D ND C1D C2D 0.000 0.000 0 -ZNH var_9 C1D ND ZN NC 0.000 20.000 1 -ZNH var_10 C4B NB ZN NC 0.000 20.000 1 -ZNH CONST_6 ZN NB C1B C2B 180.000 0.000 0 -ZNH CONST_7 ZN NB C4B C3B 180.000 0.000 0 -ZNH CONST_8 NB C4B C3B C2B 0.000 0.000 0 -ZNH var_11 C4B C3B CAB CBB -111.859 20.000 1 -ZNH CONST_9 C3B CAB CBB HBB1 -0.007 0.000 0 -ZNH CONST_10 C4B C3B C2B C1B 0.000 0.000 0 -ZNH var_12 C3B C2B CMB HMB1 -5.571 20.000 1 -ZNH CONST_11 C3B C2B C1B CHB 180.000 0.000 0 -ZNH var_13 C2B C1B CHB C4A 180.000 20.000 1 -ZNH var_14 C1B CHB C4A NA 0.000 20.000 1 -ZNH var_15 C4C NC ZN ND 0.000 20.000 1 -ZNH CONST_12 ZN NC C1C C2C 180.000 0.000 0 -ZNH CONST_13 ZN NC C4C C3C 180.000 0.000 0 -ZNH CONST_14 NC C4C C3C C2C 0.000 0.000 0 -ZNH var_16 C4C C3C CAC CBC -128.975 20.000 1 -ZNH CONST_15 C3C CAC CBC HBC1 -0.040 0.000 0 -ZNH CONST_16 C4C C3C C2C C1C 0.000 0.000 0 -ZNH var_17 C3C C2C CMC HMC1 0.662 20.000 1 -ZNH CONST_17 C3C C2C C1C CHC 180.000 0.000 0 -ZNH var_18 C2C C1C CHC C4B 180.000 20.000 1 -ZNH var_19 C1C CHC C4B NB 0.000 20.000 1 -ZNH var_20 C1A NA ZN ND 0.000 20.000 1 -ZNH CONST_18 ZN NA C1A C2A 180.000 0.000 0 -ZNH CONST_19 ZN NA C4A C3A 180.000 0.000 0 -ZNH CONST_20 NA C4A C3A C2A 0.000 0.000 0 -ZNH var_21 C4A C3A CMA HMA1 -0.426 20.000 1 -ZNH CONST_21 C4A C3A C2A CAA 180.000 0.000 0 -ZNH CONST_22 C3A C2A C1A CHA 180.000 0.000 0 -ZNH var_22 C3A C2A CAA CBA 90.762 20.000 2 -ZNH var_23 C2A CAA CBA CGA -174.916 20.000 3 -ZNH var_24 CAA CBA CGA O2A -4.169 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -ZNH chir_01 ZN ND NB NC cross2 +ZNH sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +ZNH sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +ZNH sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +ZNH sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +ZNH const_0 CHB C1B NB C4B 180.000 0.0 1 +ZNH const_1 CHC C4B NB C1B 180.000 0.0 1 +ZNH const_2 CHB C1B C2B CMB 0.000 0.0 1 +ZNH const_3 CMB C2B C3B CAB 0.000 0.0 1 +ZNH sp2_sp3_2 C1B C2B CMB HMB1 150.000 20.0 6 +ZNH const_4 CAB C3B C4B CHC 0.000 0.0 1 +ZNH sp2_sp2_3 C2B C3B CAB CBB 180.000 5.0 2 +ZNH sp2_sp2_4 NB C1B CHB C4A 0.000 5.0 2 +ZNH sp2_sp2_5 NA C4A CHB C1B 0.000 5.0 2 +ZNH sp2_sp2_6 C3B CAB CBB HBB1 180.000 5.0 2 +ZNH const_5 CHC C1C NC C4C 180.000 0.0 1 +ZNH const_6 CHD C4C NC C1C 180.000 0.0 1 +ZNH const_7 CHC C1C C2C CMC 0.000 0.0 1 +ZNH const_8 CMC C2C C3C CAC 0.000 0.0 1 +ZNH sp2_sp3_3 C1C C2C CMC HMC1 150.000 20.0 6 +ZNH const_9 CAC C3C C4C CHD 0.000 0.0 1 +ZNH sp2_sp2_7 C2C C3C CAC CBC 180.000 5.0 2 +ZNH sp2_sp2_8 C3C CAC CBC HBC1 180.000 5.0 2 +ZNH sp2_sp2_9 NB C4B CHC C1C 0.000 5.0 2 +ZNH sp2_sp2_10 NC C1C CHC C4B 0.000 5.0 2 +ZNH const_10 CHD C1D ND C4D 180.000 0.0 1 +ZNH const_11 CHA C4D ND C1D 180.000 0.0 1 +ZNH const_12 CHD C1D C2D CMD 0.000 0.0 1 +ZNH const_13 CMD C2D C3D CAD 0.000 0.0 1 +ZNH sp2_sp3_4 C1D C2D CMD HMD1 150.000 20.0 6 +ZNH const_14 CAD C3D C4D CHA 0.000 0.0 1 +ZNH sp2_sp3_5 C2D C3D CAD CBD -90.000 20.0 6 +ZNH sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +ZNH sp2_sp3_6 O1D CGD CBD CAD 120.000 20.0 6 +ZNH sp2_sp2_11 NC C4C CHD C1D 0.000 5.0 2 +ZNH sp2_sp2_12 ND C1D CHD C4C 0.000 5.0 2 +ZNH const_15 CHA C1A NA C4A 180.000 0.0 1 +ZNH const_16 CHB C4A NA C1A 180.000 0.0 1 +ZNH const_17 CHA C1A C2A CAA 0.000 0.0 1 +ZNH sp2_sp3_7 C1A C2A CAA CBA -90.000 20.0 6 +ZNH const_18 CAA C2A C3A CMA 0.000 0.0 1 +ZNH const_19 CMA C3A C4A CHB 0.000 0.0 1 +ZNH sp2_sp3_8 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -ZNH plan-1 CHA 0.020 -ZNH plan-1 C1A 0.020 -ZNH plan-1 C4D 0.020 -ZNH plan-1 HHA 0.020 -ZNH plan-2 CHB 0.020 -ZNH plan-2 C4A 0.020 -ZNH plan-2 C1B 0.020 -ZNH plan-2 HHB 0.020 -ZNH plan-3 CHC 0.020 -ZNH plan-3 C4B 0.020 -ZNH plan-3 C1C 0.020 -ZNH plan-3 HHC 0.020 -ZNH plan-4 CHD 0.020 -ZNH plan-4 C4C 0.020 -ZNH plan-4 C1D 0.020 -ZNH plan-4 HHD 0.020 -ZNH plan-5 NA 0.020 -ZNH plan-5 ZN 0.020 -ZNH plan-5 C1A 0.020 -ZNH plan-5 C4A 0.020 -ZNH plan-5 C2A 0.020 -ZNH plan-5 C3A 0.020 -ZNH plan-5 CHA 0.020 -ZNH plan-5 CAA 0.020 -ZNH plan-5 CMA 0.020 -ZNH plan-5 CHB 0.020 -ZNH plan-5 HHA 0.020 -ZNH plan-5 HHB 0.020 -ZNH plan-6 CGA 0.020 -ZNH plan-6 CBA 0.020 -ZNH plan-6 O1A 0.020 -ZNH plan-6 O2A 0.020 -ZNH plan-7 NB 0.020 -ZNH plan-7 ZN 0.020 -ZNH plan-7 C1B 0.020 -ZNH plan-7 C4B 0.020 -ZNH plan-7 C2B 0.020 -ZNH plan-7 C3B 0.020 -ZNH plan-7 CHB 0.020 -ZNH plan-7 CMB 0.020 -ZNH plan-7 CAB 0.020 -ZNH plan-7 CHC 0.020 -ZNH plan-7 HHB 0.020 -ZNH plan-7 HAB 0.020 -ZNH plan-7 HHC 0.020 -ZNH plan-8 CAB 0.020 -ZNH plan-8 C3B 0.020 -ZNH plan-8 CBB 0.020 -ZNH plan-8 HAB 0.020 -ZNH plan-8 HBB1 0.020 -ZNH plan-8 HBB2 0.020 -ZNH plan-9 NC 0.020 -ZNH plan-9 ZN 0.020 -ZNH plan-9 C1C 0.020 -ZNH plan-9 C4C 0.020 -ZNH plan-9 C2C 0.020 -ZNH plan-9 C3C 0.020 -ZNH plan-9 CHC 0.020 -ZNH plan-9 CMC 0.020 -ZNH plan-9 CAC 0.020 -ZNH plan-9 CHD 0.020 -ZNH plan-9 HHC 0.020 -ZNH plan-9 HAC 0.020 -ZNH plan-9 HHD 0.020 -ZNH plan-10 CAC 0.020 -ZNH plan-10 C3C 0.020 -ZNH plan-10 CBC 0.020 -ZNH plan-10 HAC 0.020 -ZNH plan-10 HBC1 0.020 -ZNH plan-10 HBC2 0.020 -ZNH plan-11 ND 0.020 -ZNH plan-11 ZN 0.020 -ZNH plan-11 C1D 0.020 -ZNH plan-11 C4D 0.020 -ZNH plan-11 C2D 0.020 -ZNH plan-11 C3D 0.020 -ZNH plan-11 CHD 0.020 -ZNH plan-11 CMD 0.020 -ZNH plan-11 CAD 0.020 -ZNH plan-11 CHA 0.020 -ZNH plan-11 HHD 0.020 -ZNH plan-11 HHA 0.020 -ZNH plan-12 CGD 0.020 -ZNH plan-12 CBD 0.020 -ZNH plan-12 O1D 0.020 -ZNH plan-12 O2D 0.020 +ZNH plan-15 ZN 0.060 +ZNH plan-15 NA 0.060 +ZNH plan-15 C1A 0.060 +ZNH plan-15 C4A 0.060 +ZNH plan-16 ZN 0.060 +ZNH plan-16 NB 0.060 +ZNH plan-16 C1B 0.060 +ZNH plan-16 C4B 0.060 +ZNH plan-17 ZN 0.060 +ZNH plan-17 NC 0.060 +ZNH plan-17 C1C 0.060 +ZNH plan-17 C4C 0.060 +ZNH plan-18 ZN 0.060 +ZNH plan-18 ND 0.060 +ZNH plan-18 C1D 0.060 +ZNH plan-18 C4D 0.060 +ZNH plan-1 C1B 0.020 +ZNH plan-1 C2B 0.020 +ZNH plan-1 C3B 0.020 +ZNH plan-1 C4B 0.020 +ZNH plan-1 CAB 0.020 +ZNH plan-1 CHB 0.020 +ZNH plan-1 CHC 0.020 +ZNH plan-1 CMB 0.020 +ZNH plan-1 NB 0.020 +ZNH plan-2 C1C 0.020 +ZNH plan-2 C2C 0.020 +ZNH plan-2 C3C 0.020 +ZNH plan-2 C4C 0.020 +ZNH plan-2 CAC 0.020 +ZNH plan-2 CHC 0.020 +ZNH plan-2 CHD 0.020 +ZNH plan-2 CMC 0.020 +ZNH plan-2 NC 0.020 +ZNH plan-3 C1D 0.020 +ZNH plan-3 C2D 0.020 +ZNH plan-3 C3D 0.020 +ZNH plan-3 C4D 0.020 +ZNH plan-3 CAD 0.020 +ZNH plan-3 CHA 0.020 +ZNH plan-3 CHD 0.020 +ZNH plan-3 CMD 0.020 +ZNH plan-3 ND 0.020 +ZNH plan-4 C1A 0.020 +ZNH plan-4 C2A 0.020 +ZNH plan-4 C3A 0.020 +ZNH plan-4 C4A 0.020 +ZNH plan-4 CAA 0.020 +ZNH plan-4 CHA 0.020 +ZNH plan-4 CHB 0.020 +ZNH plan-4 CMA 0.020 +ZNH plan-4 NA 0.020 +ZNH plan-5 C1A 0.020 +ZNH plan-5 C4D 0.020 +ZNH plan-5 CHA 0.020 +ZNH plan-5 HHA 0.020 +ZNH plan-6 C1B 0.020 +ZNH plan-6 C4A 0.020 +ZNH plan-6 CHB 0.020 +ZNH plan-6 HHB 0.020 +ZNH plan-7 C1C 0.020 +ZNH plan-7 C4B 0.020 +ZNH plan-7 CHC 0.020 +ZNH plan-7 HHC 0.020 +ZNH plan-8 C1D 0.020 +ZNH plan-8 C4C 0.020 +ZNH plan-8 CHD 0.020 +ZNH plan-8 HHD 0.020 +ZNH plan-9 CBA 0.020 +ZNH plan-9 CGA 0.020 +ZNH plan-9 O1A 0.020 +ZNH plan-9 O2A 0.020 +ZNH plan-10 C3B 0.020 +ZNH plan-10 CAB 0.020 +ZNH plan-10 CBB 0.020 +ZNH plan-10 HAB 0.020 +ZNH plan-11 CAB 0.020 +ZNH plan-11 CBB 0.020 +ZNH plan-11 HBB1 0.020 +ZNH plan-11 HBB2 0.020 +ZNH plan-12 C3C 0.020 +ZNH plan-12 CAC 0.020 +ZNH plan-12 CBC 0.020 +ZNH plan-12 HAC 0.020 +ZNH plan-13 CAC 0.020 +ZNH plan-13 CBC 0.020 +ZNH plan-13 HBC1 0.020 +ZNH plan-13 HBC2 0.020 +ZNH plan-14 CBD 0.020 +ZNH plan-14 CGD 0.020 +ZNH plan-14 O1D 0.020 +ZNH plan-14 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ZNH ring-1 NB YES +ZNH ring-1 C1B YES +ZNH ring-1 C2B YES +ZNH ring-1 C3B YES +ZNH ring-1 C4B YES +ZNH ring-2 NC YES +ZNH ring-2 C1C YES +ZNH ring-2 C2C YES +ZNH ring-2 C3C YES +ZNH ring-2 C4C YES +ZNH ring-3 ND YES +ZNH ring-3 C1D YES +ZNH ring-3 C2D YES +ZNH ring-3 C3D YES +ZNH ring-3 C4D YES +ZNH ring-4 NA YES +ZNH ring-4 C1A YES +ZNH ring-4 C2A YES +ZNH ring-4 C3A YES +ZNH ring-4 C4A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZNH acedrg 311 'dictionary generator' +ZNH 'acedrg_database' 12 'data source' +ZNH rdkit 2019.09.1 'Chemoinformatics tool' +ZNH servalcat 0.4.93 'optimization tool' +ZNH metalCoord 0.1.63 'metal coordination analysis' diff --git a/z/ZQ2.cif b/z/ZQ2.cif new file mode 100644 index 000000000..d67b66538 --- /dev/null +++ b/z/ZQ2.cif @@ -0,0 +1,314 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ZQ2 ZQ2 "[Ru2(N,N'-bis(4-fluorophenyl)formamidinate)(1,1-ethanediol)" NON-POLYMER 34 19 . + +data_comp_ZQ2 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ZQ2 RU2 RU2 RU RU 1.00 -24.742 -2.795 6.906 +ZQ2 RU1 RU1 RU RU 2.00 -22.965 -4.090 8.246 +ZQ2 C11 C11 C CR16 0 -30.020 -2.279 8.024 +ZQ2 C12 C12 C CR16 0 -29.675 -2.991 9.149 +ZQ2 C13 C13 C CR16 0 -28.375 -3.422 9.338 +ZQ2 O6 O6 O O 0 -23.178 -1.386 7.378 +ZQ2 O5 O5 O OC -1 -21.501 -2.820 7.501 +ZQ2 N1 N1 N N -1 -24.232 -5.117 8.851 +ZQ2 N2 N2 N N -1 -26.034 -3.517 8.446 +ZQ2 C2 C2 C CR6 0 -24.163 -6.497 8.579 +ZQ2 C3 C3 C CR16 0 -25.196 -7.430 8.802 +ZQ2 C4 C4 C CR16 0 -25.012 -8.765 8.489 +ZQ2 C7 C7 C CR16 0 -22.964 -6.964 8.026 +ZQ2 C18 C18 C C 0 -22.063 -1.818 7.005 +ZQ2 C1 C1 C CH2 0 -25.306 -4.302 9.473 +ZQ2 C6 C6 C CR16 0 -22.806 -8.304 7.723 +ZQ2 C5 C5 C CR16 0 -23.824 -9.200 7.952 +ZQ2 C8 C8 C CR6 0 -27.385 -3.139 8.375 +ZQ2 C10 C10 C CR16 0 -29.067 -1.992 7.075 +ZQ2 C9 C9 C CR16 0 -27.760 -2.412 7.240 +ZQ2 C19 C19 C CH3 0 -21.349 -1.092 5.899 +ZQ2 H1 H1 H H 0 -30.910 -1.988 7.903 +ZQ2 H2 H2 H H 0 -30.329 -3.187 9.800 +ZQ2 H3 H3 H H 0 -28.153 -3.909 10.112 +ZQ2 H4 H4 H H 0 -26.015 -7.147 9.170 +ZQ2 H5 H5 H H 0 -25.710 -9.379 8.646 +ZQ2 H6 H6 H H 0 -22.259 -6.363 7.866 +ZQ2 H8 H8 H H 0 -25.932 -4.887 9.948 +ZQ2 H16 H16 H H 0 -24.909 -3.690 10.129 +ZQ2 H9 H9 H H 0 -21.991 -8.604 7.354 +ZQ2 H10 H10 H H 0 -23.707 -10.113 7.741 +ZQ2 H11 H11 H H 0 -29.305 -1.504 6.304 +ZQ2 H12 H12 H H 0 -27.116 -2.210 6.583 +ZQ2 H13 H13 H H 0 -21.880 -0.337 5.606 +ZQ2 H14 H14 H H 0 -21.209 -1.694 5.152 +ZQ2 H15 H15 H H 0 -20.491 -0.775 6.218 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZQ2 C11 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +ZQ2 C12 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZQ2 C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZQ2 O6 O(CCO) +ZQ2 O5 O(CCO) +ZQ2 N1 N(C[6a]C[6a]2)(CHHN) +ZQ2 N2 N(C[6a]C[6a]2)(CHHN) +ZQ2 C2 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +ZQ2 C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZQ2 C4 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZQ2 C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZQ2 C18 C(CH3)(O)2 +ZQ2 C1 C(NC[6a])2(H)2 +ZQ2 C6 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZQ2 C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +ZQ2 C8 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +ZQ2 C10 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZQ2 C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZQ2 C19 C(COO)(H)3 +ZQ2 H1 H(C[6a]C[6a]2) +ZQ2 H2 H(C[6a]C[6a]2) +ZQ2 H3 H(C[6a]C[6a]2) +ZQ2 H4 H(C[6a]C[6a]2) +ZQ2 H5 H(C[6a]C[6a]2) +ZQ2 H6 H(C[6a]C[6a]2) +ZQ2 H8 H(CHNN) +ZQ2 H16 H(CHNN) +ZQ2 H9 H(C[6a]C[6a]2) +ZQ2 H10 H(C[6a]C[6a]2) +ZQ2 H11 H(C[6a]C[6a]2) +ZQ2 H12 H(C[6a]C[6a]2) +ZQ2 H13 H(CCHH) +ZQ2 H14 H(CCHH) +ZQ2 H15 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ZQ2 O6 RU2 SINGLE n 2.14 0.08 2.14 0.08 +ZQ2 O5 RU1 SINGLE n 2.1 0.1 2.1 0.1 +ZQ2 RU2 N2 SINGLE n 2.1 0.1 2.1 0.1 +ZQ2 RU1 N1 SINGLE n 1.74 0.04 1.74 0.04 +ZQ2 C18 C19 SINGLE n 1.502 0.0200 1.502 0.0200 +ZQ2 C10 C9 SINGLE y 1.383 0.0107 1.383 0.0107 +ZQ2 C11 C10 DOUBLE y 1.376 0.0151 1.376 0.0151 +ZQ2 O6 C18 DOUBLE n 1.251 0.0200 1.251 0.0200 +ZQ2 O5 C18 SINGLE n 1.251 0.0200 1.251 0.0200 +ZQ2 C8 C9 DOUBLE y 1.396 0.0192 1.396 0.0192 +ZQ2 C6 C5 DOUBLE y 1.377 0.0146 1.377 0.0146 +ZQ2 C4 C5 SINGLE y 1.376 0.0151 1.376 0.0151 +ZQ2 C7 C6 SINGLE y 1.383 0.0107 1.383 0.0107 +ZQ2 C11 C12 SINGLE y 1.377 0.0146 1.377 0.0146 +ZQ2 C3 C4 DOUBLE y 1.383 0.0107 1.383 0.0107 +ZQ2 C2 C7 DOUBLE y 1.396 0.0192 1.396 0.0192 +ZQ2 N2 C8 SINGLE n 1.383 0.0200 1.383 0.0200 +ZQ2 C13 C8 SINGLE y 1.396 0.0192 1.396 0.0192 +ZQ2 C2 C3 SINGLE y 1.396 0.0192 1.396 0.0192 +ZQ2 N2 C1 SINGLE n 1.473 0.0185 1.473 0.0185 +ZQ2 N1 C2 SINGLE n 1.383 0.0200 1.383 0.0200 +ZQ2 N1 C1 SINGLE n 1.473 0.0185 1.473 0.0185 +ZQ2 C12 C13 DOUBLE y 1.383 0.0107 1.383 0.0107 +ZQ2 C11 H1 SINGLE n 1.085 0.0150 0.944 0.0170 +ZQ2 C12 H2 SINGLE n 1.085 0.0150 0.943 0.0195 +ZQ2 C13 H3 SINGLE n 1.085 0.0150 0.942 0.0189 +ZQ2 C3 H4 SINGLE n 1.085 0.0150 0.942 0.0189 +ZQ2 C4 H5 SINGLE n 1.085 0.0150 0.943 0.0195 +ZQ2 C7 H6 SINGLE n 1.085 0.0150 0.942 0.0189 +ZQ2 C1 H8 SINGLE n 1.092 0.0100 0.981 0.0173 +ZQ2 C1 H16 SINGLE n 1.092 0.0100 0.981 0.0173 +ZQ2 C6 H9 SINGLE n 1.085 0.0150 0.943 0.0195 +ZQ2 C5 H10 SINGLE n 1.085 0.0150 0.944 0.0170 +ZQ2 C10 H11 SINGLE n 1.085 0.0150 0.943 0.0195 +ZQ2 C9 H12 SINGLE n 1.085 0.0150 0.942 0.0189 +ZQ2 C19 H13 SINGLE n 1.092 0.0100 0.969 0.0158 +ZQ2 C19 H14 SINGLE n 1.092 0.0100 0.969 0.0158 +ZQ2 C19 H15 SINGLE n 1.092 0.0100 0.969 0.0158 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ZQ2 RU2 O6 C18 109.47 5.0 +ZQ2 RU2 N2 C8 119.0595 5.0 +ZQ2 RU2 N2 C1 119.0595 5.0 +ZQ2 RU1 O5 C18 109.47 5.0 +ZQ2 RU1 N1 C2 119.0595 5.0 +ZQ2 RU1 N1 C1 119.0595 5.0 +ZQ2 C10 C11 C12 119.822 1.50 +ZQ2 C10 C11 H1 120.089 1.50 +ZQ2 C12 C11 H1 120.089 1.50 +ZQ2 C11 C12 C13 120.425 1.50 +ZQ2 C11 C12 H2 119.939 1.50 +ZQ2 C13 C12 H2 119.636 1.50 +ZQ2 C8 C13 C12 120.173 1.50 +ZQ2 C8 C13 H3 119.759 1.50 +ZQ2 C12 C13 H3 120.071 1.50 +ZQ2 C2 N1 C1 121.881 3.00 +ZQ2 C8 N2 C1 121.881 3.00 +ZQ2 C7 C2 C3 118.975 1.62 +ZQ2 C7 C2 N1 120.513 3.00 +ZQ2 C3 C2 N1 120.513 3.00 +ZQ2 C4 C3 C2 120.173 1.50 +ZQ2 C4 C3 H4 120.071 1.50 +ZQ2 C2 C3 H4 119.759 1.50 +ZQ2 C5 C4 C3 120.425 1.50 +ZQ2 C5 C4 H5 119.939 1.50 +ZQ2 C3 C4 H5 119.636 1.50 +ZQ2 C6 C7 C2 120.173 1.50 +ZQ2 C6 C7 H6 120.071 1.50 +ZQ2 C2 C7 H6 119.759 1.50 +ZQ2 C19 C18 O6 117.966 3.00 +ZQ2 C19 C18 O5 117.966 3.00 +ZQ2 O6 C18 O5 124.069 3.00 +ZQ2 N2 C1 N1 111.808 3.00 +ZQ2 N2 C1 H8 109.454 1.50 +ZQ2 N2 C1 H16 109.454 1.50 +ZQ2 N1 C1 H8 109.454 1.50 +ZQ2 N1 C1 H16 109.454 1.50 +ZQ2 H8 C1 H16 108.281 2.24 +ZQ2 C5 C6 C7 120.425 1.50 +ZQ2 C5 C6 H9 119.939 1.50 +ZQ2 C7 C6 H9 119.636 1.50 +ZQ2 C6 C5 C4 119.822 1.50 +ZQ2 C6 C5 H10 120.089 1.50 +ZQ2 C4 C5 H10 120.089 1.50 +ZQ2 C9 C8 N2 120.513 3.00 +ZQ2 C9 C8 C13 118.975 1.62 +ZQ2 N2 C8 C13 120.513 3.00 +ZQ2 C9 C10 C11 120.425 1.50 +ZQ2 C9 C10 H11 119.636 1.50 +ZQ2 C11 C10 H11 119.939 1.50 +ZQ2 C10 C9 C8 120.173 1.50 +ZQ2 C10 C9 H12 120.071 1.50 +ZQ2 C8 C9 H12 119.759 1.50 +ZQ2 C18 C19 H13 109.683 1.50 +ZQ2 C18 C19 H14 109.683 1.50 +ZQ2 C18 C19 H15 109.683 1.50 +ZQ2 H13 C19 H14 109.386 2.29 +ZQ2 H13 C19 H15 109.386 2.29 +ZQ2 H14 C19 H15 109.386 2.29 +ZQ2 O5 RU1 N1 180.0 5.0 +ZQ2 N2 RU2 O6 120.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +ZQ2 const_0 C10 C11 C12 C13 0.000 0.0 1 +ZQ2 const_1 C9 C10 C11 C12 0.000 0.0 1 +ZQ2 const_2 C5 C6 C7 C2 0.000 0.0 1 +ZQ2 sp2_sp3_1 O6 C18 C19 H13 0.000 20.0 6 +ZQ2 const_3 C4 C5 C6 C7 0.000 0.0 1 +ZQ2 const_4 N2 C8 C9 C10 180.000 0.0 1 +ZQ2 const_5 C11 C10 C9 C8 0.000 0.0 1 +ZQ2 const_6 C11 C12 C13 C8 0.000 0.0 1 +ZQ2 const_7 C12 C13 C8 N2 180.000 0.0 1 +ZQ2 sp2_sp3_2 C2 N1 C1 N2 120.000 20.0 6 +ZQ2 sp2_sp2_1 C7 C2 N1 C1 180.000 5.0 2 +ZQ2 sp2_sp3_3 C8 N2 C1 N1 120.000 20.0 6 +ZQ2 sp2_sp2_2 C9 C8 N2 C1 180.000 5.0 2 +ZQ2 const_8 N1 C2 C7 C6 180.000 0.0 1 +ZQ2 const_9 N1 C2 C3 C4 180.000 0.0 1 +ZQ2 const_10 C2 C3 C4 C5 0.000 0.0 1 +ZQ2 const_11 C3 C4 C5 C6 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +ZQ2 plan-4 RU2 0.060 +ZQ2 plan-4 N2 0.060 +ZQ2 plan-4 C8 0.060 +ZQ2 plan-4 C1 0.060 +ZQ2 plan-5 RU1 0.060 +ZQ2 plan-5 N1 0.060 +ZQ2 plan-5 C2 0.060 +ZQ2 plan-5 C1 0.060 +ZQ2 plan-1 C10 0.020 +ZQ2 plan-1 C11 0.020 +ZQ2 plan-1 C12 0.020 +ZQ2 plan-1 C13 0.020 +ZQ2 plan-1 C8 0.020 +ZQ2 plan-1 C9 0.020 +ZQ2 plan-1 H1 0.020 +ZQ2 plan-1 H11 0.020 +ZQ2 plan-1 H12 0.020 +ZQ2 plan-1 H2 0.020 +ZQ2 plan-1 H3 0.020 +ZQ2 plan-1 N2 0.020 +ZQ2 plan-2 C2 0.020 +ZQ2 plan-2 C3 0.020 +ZQ2 plan-2 C4 0.020 +ZQ2 plan-2 C5 0.020 +ZQ2 plan-2 C6 0.020 +ZQ2 plan-2 C7 0.020 +ZQ2 plan-2 H10 0.020 +ZQ2 plan-2 H4 0.020 +ZQ2 plan-2 H5 0.020 +ZQ2 plan-2 H6 0.020 +ZQ2 plan-2 H9 0.020 +ZQ2 plan-2 N1 0.020 +ZQ2 plan-3 C18 0.020 +ZQ2 plan-3 C19 0.020 +ZQ2 plan-3 O5 0.020 +ZQ2 plan-3 O6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ZQ2 ring-1 C11 YES +ZQ2 ring-1 C12 YES +ZQ2 ring-1 C13 YES +ZQ2 ring-1 C8 YES +ZQ2 ring-1 C10 YES +ZQ2 ring-1 C9 YES +ZQ2 ring-2 C2 YES +ZQ2 ring-2 C3 YES +ZQ2 ring-2 C4 YES +ZQ2 ring-2 C7 YES +ZQ2 ring-2 C6 YES +ZQ2 ring-2 C5 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZQ2 acedrg 311 'dictionary generator' +ZQ2 'acedrg_database' 12 'data source' +ZQ2 rdkit 2019.09.1 'Chemoinformatics tool' +ZQ2 servalcat 0.4.93 'optimization tool' +ZQ2 metalCoord 0.1.63 'metal coordination analysis' diff --git a/z/ZRC.cif b/z/ZRC.cif index a954620ec..7bd4ee163 100644 --- a/z/ZRC.cif +++ b/z/ZRC.cif @@ -7,39 +7,38 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ZRC ZRC 'OXO ZIRCONIUM(IV) CLUSTER ' NON-POLYMER 21 21 . +ZRC ZRC "OXO ZIRCONIUM(IV) CLUSTER" NON-POLYMER 16 16 . data_comp_ZRC loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ZRC OB3 O O -1.000 0.000 0.000 0.000 -ZRC ZR3 ZR ZR 0.000 10.528 50.772 -13.558 -ZRC O3A O O -1.000 10.254 52.328 -11.869 -ZRC O3B O O -1.000 8.403 50.337 -13.570 -ZRC O23 O O2 0.000 9.897 49.357 -15.358 -ZRC O31 O O2 0.000 12.408 51.542 -12.396 -ZRC OP3 O O2 0.000 10.676 52.565 -14.838 -ZRC P P P 0.000 11.792 52.788 -15.807 -ZRC OP4 O O 0.000 11.620 54.111 -16.445 -ZRC OP2 O O2 0.000 11.763 51.718 -16.845 -ZRC OP1 O O2 0.000 13.104 52.745 -15.093 -ZRC O00 O O 1.000 12.261 49.790 -14.389 -ZRC ZR2 ZR ZR 0.000 11.869 49.473 -16.501 -ZRC O12 O O2 0.000 14.116 49.710 -16.073 -ZRC O2B O O -1.000 13.446 49.530 -18.139 -ZRC OB2 O O -1.000 12.080 47.377 -16.455 -ZRC O2A O O -1.000 9.957 49.610 -17.682 -ZRC ZR1 ZR ZR 0.000 13.937 50.981 -14.052 -ZRC O1A O O -1.000 15.930 51.266 -14.859 -ZRC O1B O O -1.000 14.775 52.553 -12.900 -ZRC OB1 O O -1.000 0.000 0.000 0.000 +ZRC ZR1 ZR1 ZR ZR 11.00 13.779 51.102 -13.887 +ZRC ZR2 ZR2 ZR ZR 13.00 11.901 49.670 -16.469 +ZRC ZR3 ZR3 ZR ZR 11.00 10.691 50.873 -13.415 +ZRC OP1 OP1 O OP -1 13.179 52.715 -15.158 +ZRC O1A O1A O O -1 15.073 50.346 -15.386 +ZRC O1B O1B O O -1 15.343 52.332 -13.156 +ZRC OP2 OP2 O OP -1 11.678 51.718 -16.936 +ZRC O2A O2A O O -1 10.447 49.210 -17.943 +ZRC O2B O2B O O -1 12.901 49.393 -18.318 +ZRC OB2 OB2 O O -1 12.116 47.599 -16.070 +ZRC OP3 OP3 O OP -1 10.646 52.527 -14.770 +ZRC O3A O3A O O -1 9.254 51.880 -12.224 +ZRC O3B O3B O O -1 9.132 49.905 -14.476 +ZRC O12 O12 O O -2 13.891 50.026 -16.071 +ZRC O23 O23 O O -2 10.091 49.743 -15.490 +ZRC O31 O31 O O -2 12.357 51.804 -12.458 +ZRC O00 O00 O O -2 12.189 49.927 -14.462 +ZRC P P P P 0 11.775 52.755 -15.800 +ZRC OP4 OP4 O O 0 11.577 54.151 -16.416 loop_ _chem_comp_tree.comp_id @@ -49,65 +48,85 @@ _chem_comp_tree.atom_forward _chem_comp_tree.connect_type ZRC OB3 n/a ZR3 START ZRC ZR3 OB3 O00 . -ZRC O3A ZR3 . . -ZRC O3B ZR3 . . -ZRC O23 ZR3 . . -ZRC O31 ZR3 . . -ZRC OP3 ZR3 P . -ZRC P OP3 OP1 . -ZRC OP4 P . . -ZRC OP2 P . . -ZRC OP1 P . . +ZRC O3A ZR3 . . +ZRC O3B ZR3 . . +ZRC O23 ZR3 . . +ZRC O31 ZR3 . . +ZRC OP3 ZR3 P . +ZRC P OP3 OP1 . +ZRC OP4 P . . +ZRC OP2 P . . +ZRC OP1 P . . ZRC O00 ZR3 ZR1 . ZRC ZR2 O00 O2A . -ZRC O12 ZR2 . . -ZRC O2B ZR2 . . -ZRC OB2 ZR2 . . -ZRC O2A ZR2 . . +ZRC O12 ZR2 . . +ZRC O2B ZR2 . . +ZRC OB2 ZR2 . . +ZRC O2A ZR2 . . ZRC ZR1 O00 OB1 . -ZRC O1A ZR1 . . -ZRC O1B ZR1 . . -ZRC OB1 ZR1 . END -ZRC ZR1 OP1 . ADD -ZRC ZR1 O12 . ADD -ZRC ZR1 O31 . ADD -ZRC ZR2 OP2 . ADD -ZRC ZR2 O23 . ADD +ZRC O1A ZR1 . . +ZRC O1B ZR1 . . +ZRC OB1 ZR1 . END +ZRC ZR1 OP1 . ADD +ZRC ZR1 O12 . ADD +ZRC ZR1 O31 . ADD +ZRC ZR2 OP2 . ADD +ZRC ZR2 O23 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZRC OP1 O(PO3) +ZRC O1A O +ZRC O1B O +ZRC OP2 O(PO3) +ZRC O2A O +ZRC O2B O +ZRC OB2 O +ZRC OP3 O(PO3) +ZRC O3A O +ZRC O3B O +ZRC O12 O +ZRC O23 O +ZRC O31 O +ZRC O00 O +ZRC P P(O)4 +ZRC OP4 O(PO3) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ZRC ZR1 OP1 single 2.211 0.020 2.211 0.020 -ZRC O1A ZR1 single 2.169 0.020 2.169 0.020 -ZRC O1B ZR1 single 2.121 0.020 2.121 0.020 -ZRC ZR1 O12 single 2.394 0.020 2.394 0.020 -ZRC ZR1 O31 single 2.323 0.020 2.323 0.020 -ZRC ZR1 O00 single 2.084 0.020 2.084 0.020 -ZRC OB1 ZR1 single 1.800 0.020 1.800 0.020 -ZRC OP1 P single 1.610 0.020 1.610 0.020 -ZRC ZR2 OP2 single 2.274 0.020 2.274 0.020 -ZRC O2A ZR2 single 2.252 0.020 2.252 0.020 -ZRC O2B ZR2 single 2.274 0.020 2.274 0.020 -ZRC OB2 ZR2 single 2.107 0.020 2.107 0.020 -ZRC O12 ZR2 single 2.300 0.020 2.300 0.020 -ZRC ZR2 O23 single 2.282 0.020 2.282 0.020 -ZRC ZR2 O00 single 2.171 0.020 2.171 0.020 -ZRC OP2 P single 1.610 0.020 1.610 0.020 -ZRC OP3 ZR3 single 2.208 0.020 2.208 0.020 -ZRC O3A ZR3 single 2.313 0.020 2.313 0.020 -ZRC O3B ZR3 single 2.169 0.020 2.169 0.020 -ZRC O23 ZR3 single 2.375 0.020 2.375 0.020 -ZRC O31 ZR3 single 2.340 0.020 2.340 0.020 -ZRC O00 ZR3 single 2.158 0.020 2.158 0.020 -ZRC ZR3 OB3 single 1.800 0.020 1.800 0.020 -ZRC P OP3 single 1.610 0.020 1.610 0.020 -ZRC OP4 P double 1.480 0.020 1.480 0.020 +ZRC ZR1 OP1 SINGLE n 2.12 0.1 2.12 0.1 +ZRC ZR1 O1A SINGLE n 2.12 0.1 2.12 0.1 +ZRC ZR1 O1B SINGLE n 2.12 0.1 2.12 0.1 +ZRC ZR1 O12 SINGLE n 2.430 0.04 2.430 0.04 +ZRC ZR1 O31 SINGLE n 2.12 0.1 2.12 0.1 +ZRC ZR1 O00 SINGLE n 2.12 0.1 2.12 0.1 +ZRC ZR2 OP2 SINGLE n 2.12 0.1 2.12 0.1 +ZRC ZR2 O2A SINGLE n 2.12 0.1 2.12 0.1 +ZRC ZR2 O2B SINGLE n 2.12 0.1 2.12 0.1 +ZRC ZR2 OB2 SINGLE n 2.12 0.1 2.12 0.1 +ZRC ZR2 O12 SINGLE n 2.12 0.1 2.12 0.1 +ZRC ZR2 O23 SINGLE n 2.12 0.1 2.12 0.1 +ZRC ZR2 O00 SINGLE n 2.12 0.1 2.12 0.1 +ZRC ZR3 OP3 SINGLE n 2.12 0.1 2.12 0.1 +ZRC ZR3 O3A SINGLE n 2.12 0.1 2.12 0.1 +ZRC ZR3 O3B SINGLE n 2.12 0.1 2.12 0.1 +ZRC ZR3 O23 SINGLE n 2.430 0.04 2.430 0.04 +ZRC ZR3 O31 SINGLE n 2.12 0.1 2.12 0.1 +ZRC ZR3 O00 SINGLE n 2.12 0.1 2.12 0.1 +ZRC OP1 P SINGLE n 1.538 0.0200 1.538 0.0200 +ZRC OP2 P SINGLE n 1.538 0.0200 1.538 0.0200 +ZRC OP3 P SINGLE n 1.538 0.0200 1.538 0.0200 +ZRC P OP4 DOUBLE n 1.538 0.0200 1.538 0.0200 loop_ _chem_comp_angle.comp_id @@ -116,110 +135,62 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ZRC OB3 ZR3 O3A 115.425 3.000 -ZRC OB3 ZR3 O3B 67.603 3.000 -ZRC OB3 ZR3 O23 64.857 3.000 -ZRC OB3 ZR3 O31 110.113 3.000 -ZRC OB3 ZR3 OP3 158.294 3.000 -ZRC OB3 ZR3 O00 79.869 3.000 -ZRC O3A ZR3 O3B 91.312 3.000 -ZRC O3A ZR3 O23 157.349 3.000 -ZRC O3B ZR3 O23 67.421 3.000 -ZRC O3A ZR3 O31 60.741 3.000 -ZRC O3B ZR3 O31 148.834 3.000 -ZRC O23 ZR3 O31 141.789 3.000 -ZRC O3A ZR3 OP3 83.394 3.000 -ZRC O3B ZR3 OP3 103.021 3.000 -ZRC O23 ZR3 OP3 93.570 3.000 -ZRC O31 ZR3 OP3 88.098 3.000 -ZRC O3A ZR3 O00 133.033 3.000 -ZRC O3B ZR3 O00 133.888 3.000 -ZRC O23 ZR3 O00 69.539 3.000 -ZRC O31 ZR3 O00 72.294 3.000 -ZRC OP3 ZR3 O00 95.305 3.000 -ZRC ZR3 O23 ZR2 120.000 3.000 -ZRC ZR3 O31 ZR1 120.000 3.000 -ZRC ZR3 OP3 P 120.000 3.000 -ZRC OP3 P OP4 109.500 3.000 -ZRC OP3 P OP2 102.600 3.000 -ZRC OP3 P OP1 102.600 3.000 -ZRC OP4 P OP2 109.500 3.000 -ZRC OP4 P OP1 109.500 3.000 -ZRC OP2 P OP1 102.600 3.000 -ZRC P OP2 ZR2 120.000 3.000 -ZRC P OP1 ZR1 120.000 3.000 -ZRC ZR3 O00 ZR2 120.000 3.000 -ZRC ZR3 O00 ZR1 120.000 3.000 -ZRC ZR2 O00 ZR1 120.000 3.000 -ZRC O00 ZR2 O12 60.000 3.000 -ZRC O00 ZR2 O2B 120.000 3.000 -ZRC O00 ZR2 OB2 90.000 3.000 -ZRC O00 ZR2 O2A 120.000 3.000 -ZRC O00 ZR2 OP2 90.000 3.000 -ZRC O00 ZR2 O23 60.000 3.000 -ZRC O12 ZR2 O2B 60.000 3.000 -ZRC O12 ZR2 OB2 90.000 3.000 -ZRC O2B ZR2 OB2 90.000 3.000 -ZRC O12 ZR2 O2A 180.000 3.000 -ZRC O2B ZR2 O2A 120.000 3.000 -ZRC OB2 ZR2 O2A 90.000 3.000 -ZRC OP2 ZR2 O23 90.000 3.000 -ZRC O12 ZR2 OP2 90.000 3.000 -ZRC O2B ZR2 OP2 90.000 3.000 -ZRC OB2 ZR2 OP2 180.000 3.000 -ZRC O2A ZR2 OP2 90.000 3.000 -ZRC O12 ZR2 O23 120.000 3.000 -ZRC O2B ZR2 O23 180.000 3.000 -ZRC OB2 ZR2 O23 90.000 3.000 -ZRC O2A ZR2 O23 60.000 3.000 -ZRC ZR2 O12 ZR1 120.000 3.000 -ZRC O00 ZR1 O1A 138.944 3.000 -ZRC O00 ZR1 O1B 146.013 3.000 -ZRC O00 ZR1 OB1 45.867 3.000 -ZRC O00 ZR1 OP1 94.407 3.000 -ZRC O00 ZR1 O12 67.675 3.000 -ZRC O00 ZR1 O31 73.970 3.000 -ZRC O1A ZR1 O1B 75.031 3.000 -ZRC O1A ZR1 OB1 116.889 3.000 -ZRC O1B ZR1 OB1 130.686 3.000 -ZRC OP1 ZR1 O12 93.111 3.000 -ZRC OP1 ZR1 O31 83.972 3.000 -ZRC O12 ZR1 O31 141.195 3.000 -ZRC O1A ZR1 OP1 93.794 3.000 -ZRC O1B ZR1 OP1 79.241 3.000 -ZRC OB1 ZR1 OP1 140.233 3.000 -ZRC O1A ZR1 O12 71.759 3.000 -ZRC O1B ZR1 O12 145.310 3.000 -ZRC OB1 ZR1 O12 74.993 3.000 -ZRC O1A ZR1 O31 146.972 3.000 -ZRC O1B ZR1 O31 72.176 3.000 -ZRC OB1 ZR1 O31 82.773 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -ZRC var_1 OB3 ZR3 O23 ZR2 -116.104 20.000 1 -ZRC var_2 OB3 ZR3 O31 ZR1 92.948 20.000 1 -ZRC var_3 OB3 ZR3 OP3 P -79.534 20.000 1 -ZRC var_4 ZR3 OP3 P OP1 -57.018 20.000 1 -ZRC var_5 OP3 P OP2 ZR2 -57.113 20.000 1 -ZRC var_6 OP3 P OP1 ZR1 63.622 20.000 1 -ZRC var_7 OB3 ZR3 O00 ZR1 -140.190 20.000 1 -ZRC var_8 ZR3 O00 ZR2 OP2 0.000 20.000 1 -ZRC var_9 P OP2 ZR2 O00 0.000 20.000 1 -ZRC var_10 ZR3 O23 ZR2 O12 0.000 20.000 1 -ZRC var_11 ZR1 O12 ZR2 O23 0.000 20.000 1 -ZRC var_12 ZR3 O00 ZR1 OB1 120.617 20.000 1 -ZRC var_13 O00 ZR1 OP1 P -3.582 20.000 1 -ZRC var_14 O00 ZR1 O12 ZR2 26.154 20.000 1 -ZRC var_15 O00 ZR1 O31 ZR3 -21.817 20.000 1 +ZRC ZR1 OP1 P 109.47 5.0 +ZRC ZR1 O12 ZR2 109.47 5.0 +ZRC ZR1 O31 ZR3 109.47 5.0 +ZRC ZR1 O00 ZR2 109.47 5.0 +ZRC ZR1 O00 ZR3 109.47 5.0 +ZRC ZR2 OP2 P 109.47 5.0 +ZRC ZR2 O23 ZR3 109.47 5.0 +ZRC ZR2 O00 ZR3 109.47 5.0 +ZRC ZR3 OP3 P 109.47 5.0 +ZRC OP1 P OP2 109.433 3.00 +ZRC OP1 P OP3 109.433 3.00 +ZRC OP1 P OP4 109.433 3.00 +ZRC OP2 P OP3 109.433 3.00 +ZRC OP2 P OP4 109.433 3.00 +ZRC OP3 P OP4 109.433 3.00 +ZRC OP1 ZR1 O1A 90.0 5.0 +ZRC OP1 ZR1 O1B 90.0 5.0 +ZRC OP1 ZR1 O31 90.0 5.0 +ZRC OP1 ZR1 O00 90.0 5.0 +ZRC O1A ZR1 O1B 90.0 5.0 +ZRC O1A ZR1 O31 180.0 5.0 +ZRC O1A ZR1 O00 90.0 5.0 +ZRC O1B ZR1 O31 90.0 5.0 +ZRC O1B ZR1 O00 180.0 5.0 +ZRC O31 ZR1 O00 90.0 5.0 +ZRC OP2 ZR2 O2A 90.0 5.0 +ZRC OP2 ZR2 O2B 90.0 5.0 +ZRC OP2 ZR2 OB2 180.0 5.0 +ZRC OP2 ZR2 O12 90.0 5.0 +ZRC OP2 ZR2 O23 90.0 5.0 +ZRC OP2 ZR2 O00 90.0 5.0 +ZRC O2A ZR2 O2B 72.0 5.0 +ZRC O2A ZR2 OB2 90.0 5.0 +ZRC O2A ZR2 O12 144.0 5.0 +ZRC O2A ZR2 O23 72.0 5.0 +ZRC O2A ZR2 O00 144.0 5.0 +ZRC O2B ZR2 OB2 90.0 5.0 +ZRC O2B ZR2 O12 72.0 5.0 +ZRC O2B ZR2 O23 144.0 5.0 +ZRC O2B ZR2 O00 144.0 5.0 +ZRC OB2 ZR2 O12 90.0 5.0 +ZRC OB2 ZR2 O23 90.0 5.0 +ZRC OB2 ZR2 O00 90.0 5.0 +ZRC O12 ZR2 O23 144.0 5.0 +ZRC O12 ZR2 O00 72.0 5.0 +ZRC O23 ZR2 O00 72.0 5.0 +ZRC OP3 ZR3 O3A 90.0 5.0 +ZRC OP3 ZR3 O3B 90.0 5.0 +ZRC OP3 ZR3 O31 90.0 5.0 +ZRC OP3 ZR3 O00 90.0 5.0 +ZRC O3A ZR3 O3B 90.0 5.0 +ZRC O3A ZR3 O31 90.0 5.0 +ZRC O3A ZR3 O00 180.0 5.0 +ZRC O3B ZR3 O31 180.0 5.0 +ZRC O3B ZR3 O00 90.0 5.0 +ZRC O31 ZR3 O00 90.0 5.0 loop_ _chem_comp_chir.comp_id @@ -229,10 +200,15 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -ZRC chir_01 O00 ZR1 ZR2 ZR3 positiv . . . . . -ZRC chir_02 ZR2 OB2 OP2 O12 cross6 O00 O23 O2A . O2B +ZRC chir_1 P OP1 OP2 OP3 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZRC acedrg 311 'dictionary generator' +ZRC 'acedrg_database' 12 'data source' +ZRC rdkit 2019.09.1 'Chemoinformatics tool' +ZRC servalcat 0.4.93 'optimization tool' +ZRC metalCoord 0.1.63 'metal coordination analysis' diff --git a/z/ZRW.cif b/z/ZRW.cif new file mode 100644 index 000000000..4f458e3ad --- /dev/null +++ b/z/ZRW.cif @@ -0,0 +1,662 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ZRW ZRW W-Zr-cluster NON-POLYMER 63 63 . + +data_comp_ZRW +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ZRW W1 W1 W W 11.00 21.884 20.066 16.424 +ZRW W3 W3 W W 10.00 24.191 20.400 18.388 +ZRW W4 W4 W W 10.00 22.420 20.466 20.461 +ZRW W5 W5 W W 11.00 20.208 22.468 20.473 +ZRW W6 W6 W W 11.00 19.955 24.269 18.415 +ZRW W7 W7 W W 11.00 21.900 24.197 16.135 +ZRW W8 W8 W W 11.00 23.911 22.326 16.125 +ZRW ZR1 ZR1 ZR ZR 8.00 19.127 21.987 15.811 +ZRW W2 W2 W W 11.00 20.102 20.135 18.506 +ZRW W9 W9 W W 10.00 26.092 22.446 19.938 +ZRW W10 W10 W W 10.00 24.319 22.513 22.016 +ZRW W11 W11 W W 11.00 22.112 24.525 22.027 +ZRW W12 W12 W W 11.00 21.885 26.303 19.970 +ZRW W13 W13 W W 11.00 23.809 26.231 17.717 +ZRW W14 W14 W W 11.00 25.815 24.381 17.681 +ZRW W15 W15 W W 11.00 26.745 25.370 20.399 +ZRW W16 W16 W W 11.00 24.975 25.437 22.479 +ZRW W17 W17 W W 11.00 24.736 27.216 20.426 +ZRW O1 O1 O O -1 22.285 18.743 15.367 +ZRW O10 O10 O O -1 25.295 19.107 18.019 +ZRW O11 O11 O O -2 23.641 19.457 19.742 +ZRW O12 O12 O O -1 22.190 19.223 21.657 +ZRW O13 O13 O O -2 21.134 21.263 21.308 +ZRW O14 O14 O O -1 19.008 22.120 21.683 +ZRW O15 O15 O O -2 19.113 23.645 19.806 +ZRW O16 O16 O O -1 18.606 25.329 18.123 +ZRW O17 O17 O O -2 20.526 24.919 16.911 +ZRW O18 O18 O O -1 21.433 25.226 14.811 +ZRW O19 O19 O O -2 23.118 23.494 15.107 +ZRW O1L O1L O O -2 20.604 20.397 15.285 +ZRW O2 O2 O O -2 20.735 19.071 17.278 +ZRW O20 O20 O O -1 24.901 21.894 14.761 +ZRW O21 O21 O O 0 22.945 21.408 19.086 +ZRW O22 O22 O OP -1 21.058 23.080 19.076 +ZRW O23 O23 O OP -1 22.689 23.018 17.162 +ZRW O24 O24 O O -2 25.561 20.859 19.394 +ZRW O25 O25 O O -2 23.645 20.931 21.638 +ZRW O26 O26 O O -2 20.590 23.722 21.651 +ZRW O27 O27 O O -2 20.345 25.656 19.426 +ZRW O28 O28 O O -2 23.005 25.556 16.308 +ZRW O29 O29 O O -2 25.175 23.545 16.268 +ZRW O2L O2L O O -2 18.785 20.470 17.411 +ZRW O3 O3 O O -1 19.080 18.868 19.120 +ZRW O30 O30 O O -2 26.555 22.963 18.349 +ZRW O31 O31 O O -1 27.619 21.612 19.912 +ZRW O32 O32 O O -2 25.867 21.860 21.561 +ZRW O33 O33 O O -1 24.509 21.729 23.558 +ZRW O34 O34 O O -2 22.843 23.107 22.706 +ZRW O35 O35 O O -1 21.327 24.635 23.576 +ZRW O36 O36 O O -2 21.321 26.012 21.590 +ZRW O37 O37 O O -1 20.928 27.756 19.958 +ZRW O38 O38 O O -2 22.282 26.752 18.346 +ZRW O39 O39 O O -1 23.693 27.653 16.721 +ZRW O3L O3L O O -2 18.838 23.208 17.598 +ZRW O4 O4 O O -2 23.156 19.391 17.408 +ZRW O40 O40 O O -2 25.307 25.859 16.915 +ZRW O41 O41 O O -1 27.221 24.407 16.658 +ZRW O42 O42 O O 0 24.548 23.120 20.396 +ZRW O43 O43 O OP -1 22.684 24.812 20.403 +ZRW O44 O44 O OP -1 24.313 24.750 18.492 +ZRW O45 O45 O OP -1 25.051 25.538 20.746 +ZRW O46 O46 O O -2 27.109 23.681 20.636 +ZRW O47 O47 O O -2 25.210 23.752 22.864 +ZRW O48 O48 O O -2 23.276 25.521 22.870 +ZRW O49 O49 O O -2 23.024 27.431 20.662 +ZRW O4L O4L O O -2 20.880 23.136 15.199 +ZRW O5 O5 O O -2 21.255 19.465 19.632 +ZRW O50 O50 O O -2 24.711 27.366 18.691 +ZRW O51 O51 O O -2 26.865 25.380 18.658 +ZRW O52 O52 O O -1 28.465 25.632 20.417 +ZRW O53 O53 O O -2 26.680 25.546 22.132 +ZRW O54 O54 O O -1 25.276 25.751 24.164 +ZRW O55 O55 O O -2 24.922 27.149 22.158 +ZRW O56 O56 O O -1 24.851 28.951 20.468 +ZRW O57 O57 O O -2 26.471 27.090 20.327 +ZRW O6 O6 O O -2 19.324 21.202 19.650 +ZRW O7 O7 O O -2 22.914 21.067 15.429 +ZRW O8 O8 O OP -1 21.053 21.156 17.481 +ZRW O9 O9 O O -2 24.843 21.120 16.952 +ZRW P1 P1 P P 0 21.937 22.165 18.202 +ZRW P2 P2 P P 0 24.151 24.556 20.011 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZRW O1 O +ZRW O10 O +ZRW O11 O +ZRW O12 O +ZRW O13 O +ZRW O14 O +ZRW O15 O +ZRW O16 O +ZRW O17 O +ZRW O18 O +ZRW O19 O +ZRW O1L O +ZRW O2 O +ZRW O20 O +ZRW O21 O(PO3) +ZRW O22 O(PO3) +ZRW O23 O(PO3) +ZRW O24 O +ZRW O25 O +ZRW O26 O +ZRW O27 O +ZRW O28 O +ZRW O29 O +ZRW O2L O +ZRW O3 O +ZRW O30 O +ZRW O31 O +ZRW O32 O +ZRW O33 O +ZRW O34 O +ZRW O35 O +ZRW O36 O +ZRW O37 O +ZRW O38 O +ZRW O39 O +ZRW O3L O +ZRW O4 O +ZRW O40 O +ZRW O41 O +ZRW O42 O(PO3) +ZRW O43 O(PO3) +ZRW O44 O(PO3) +ZRW O45 O(PO3) +ZRW O46 O +ZRW O47 O +ZRW O48 O +ZRW O49 O +ZRW O4L O +ZRW O5 O +ZRW O50 O +ZRW O51 O +ZRW O52 O +ZRW O53 O +ZRW O54 O +ZRW O55 O +ZRW O56 O +ZRW O57 O +ZRW O6 O +ZRW O7 O +ZRW O8 O(PO3) +ZRW O9 O +ZRW P1 P(O)4 +ZRW P2 P(O)4 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ZRW O1 W1 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O10 W3 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O11 W3 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O11 W4 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O12 W4 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O13 W4 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O13 W5 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O14 W5 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O15 W5 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O15 W6 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O16 W6 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O17 W6 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O17 W7 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O18 W7 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O19 W7 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O19 W8 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O1L W1 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O1L ZR1 SINGLE n 2.12 0.1 2.12 0.1 +ZRW O2 W1 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O2 W2 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O20 W8 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O21 W3 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O21 W4 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O22 W5 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O22 W6 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O23 W7 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O23 W8 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O24 W3 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O24 W9 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O25 W10 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O25 W4 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O26 W11 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O26 W5 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O27 W12 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O27 W6 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O28 W13 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O28 W7 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O29 W14 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O29 W8 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O2L W2 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O2L ZR1 SINGLE n 2.12 0.1 2.12 0.1 +ZRW O3 W2 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O30 W14 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O30 W9 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O31 W9 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O32 W10 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O32 W9 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O33 W10 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O34 W10 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O34 W11 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O35 W11 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O36 W11 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O36 W12 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O37 W12 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O38 W12 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O38 W13 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O39 W13 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O3L W6 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O3L ZR1 SINGLE n 2.12 0.1 2.12 0.1 +ZRW O4 W1 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O4 W3 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O40 W13 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O40 W14 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O41 W14 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O42 W10 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O42 W9 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O43 W11 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O43 W12 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O44 W13 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O44 W14 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O45 W15 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O45 W16 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O45 W17 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O46 W15 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O46 W9 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O47 W10 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O47 W16 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O48 W11 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O48 W16 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O49 W12 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O49 W17 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O4L W7 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O4L ZR1 SINGLE n 2.12 0.1 2.12 0.1 +ZRW O5 W2 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O5 W4 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O50 W13 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O50 W17 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O51 W14 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O51 W15 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O52 W15 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O53 W15 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O53 W16 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O54 W16 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O55 W16 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O55 W17 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O56 W17 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O57 W15 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O57 W17 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O6 W2 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O6 W5 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O7 W1 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O7 W8 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O8 W1 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O8 W2 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O9 W3 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O9 W8 SINGLE n 1.74 0.03 1.74 0.03 +ZRW O21 P1 DOUBLE n 1.538 0.0200 1.538 0.0200 +ZRW O22 P1 SINGLE n 1.538 0.0200 1.538 0.0200 +ZRW O23 P1 SINGLE n 1.538 0.0200 1.538 0.0200 +ZRW O42 P2 DOUBLE n 1.538 0.0200 1.538 0.0200 +ZRW O43 P2 SINGLE n 1.538 0.0200 1.538 0.0200 +ZRW O44 P2 SINGLE n 1.538 0.0200 1.538 0.0200 +ZRW O45 P2 SINGLE n 1.538 0.0200 1.538 0.0200 +ZRW O8 P1 SINGLE n 1.538 0.0200 1.538 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ZRW W1 O1L ZR1 109.47 5.0 +ZRW W1 O2 W2 109.47 5.0 +ZRW W1 O4 W3 109.47 5.0 +ZRW W1 O7 W8 109.47 5.0 +ZRW W1 O8 P1 109.47 5.0 +ZRW W1 O8 W2 109.47 5.0 +ZRW W3 O11 W4 109.47 5.0 +ZRW W3 O21 P1 109.47 5.0 +ZRW W3 O21 W4 109.47 5.0 +ZRW W3 O24 W9 109.47 5.0 +ZRW W3 O9 W8 109.47 5.0 +ZRW W4 O13 W5 109.47 5.0 +ZRW W4 O21 P1 109.47 5.0 +ZRW W4 O25 W10 109.47 5.0 +ZRW W4 O5 W2 109.47 5.0 +ZRW W5 O15 W6 109.47 5.0 +ZRW W5 O22 P1 109.47 5.0 +ZRW W5 O22 W6 109.47 5.0 +ZRW W5 O26 W11 109.47 5.0 +ZRW W5 O6 W2 109.47 5.0 +ZRW W6 O17 W7 109.47 5.0 +ZRW W6 O22 P1 109.47 5.0 +ZRW W6 O27 W12 109.47 5.0 +ZRW W6 O3L ZR1 109.47 5.0 +ZRW W7 O19 W8 109.47 5.0 +ZRW W7 O23 P1 109.47 5.0 +ZRW W7 O23 W8 109.47 5.0 +ZRW W7 O28 W13 109.47 5.0 +ZRW W7 O4L ZR1 109.47 5.0 +ZRW W8 O23 P1 109.47 5.0 +ZRW W8 O29 W14 109.47 5.0 +ZRW ZR1 O2L W2 109.47 5.0 +ZRW W2 O8 P1 109.47 5.0 +ZRW W9 O30 W14 109.47 5.0 +ZRW W9 O32 W10 109.47 5.0 +ZRW W9 O42 P2 109.47 5.0 +ZRW W9 O42 W10 109.47 5.0 +ZRW W9 O46 W15 109.47 5.0 +ZRW W10 O34 W11 109.47 5.0 +ZRW W10 O42 P2 109.47 5.0 +ZRW W10 O47 W16 109.47 5.0 +ZRW W11 O36 W12 109.47 5.0 +ZRW W11 O43 P2 109.47 5.0 +ZRW W11 O43 W12 109.47 5.0 +ZRW W11 O48 W16 109.47 5.0 +ZRW W12 O38 W13 109.47 5.0 +ZRW W12 O43 P2 109.47 5.0 +ZRW W12 O49 W17 109.47 5.0 +ZRW W13 O40 W14 109.47 5.0 +ZRW W13 O44 P2 109.47 5.0 +ZRW W13 O44 W14 109.47 5.0 +ZRW W13 O50 W17 109.47 5.0 +ZRW W14 O44 P2 109.47 5.0 +ZRW W14 O51 W15 109.47 5.0 +ZRW W15 O45 P2 109.47 5.0 +ZRW W15 O45 W16 109.47 5.0 +ZRW W15 O45 W17 109.47 5.0 +ZRW W15 O53 W16 109.47 5.0 +ZRW W15 O57 W17 109.47 5.0 +ZRW W16 O45 P2 109.47 5.0 +ZRW W16 O45 W17 109.47 5.0 +ZRW W16 O55 W17 109.47 5.0 +ZRW W17 O45 P2 109.47 5.0 +ZRW O21 P1 O22 109.433 3.00 +ZRW O21 P1 O23 109.433 3.00 +ZRW O21 P1 O8 109.433 3.00 +ZRW O22 P1 O23 109.433 3.00 +ZRW O22 P1 O8 109.433 3.00 +ZRW O23 P1 O8 109.433 3.00 +ZRW O42 P2 O43 109.433 3.00 +ZRW O42 P2 O44 109.433 3.00 +ZRW O42 P2 O45 109.433 3.00 +ZRW O43 P2 O44 109.433 3.00 +ZRW O43 P2 O45 109.433 3.00 +ZRW O44 P2 O45 109.433 3.00 +ZRW O1 W1 O1L 89.68 7.0 +ZRW O1 W1 O2 89.68 7.0 +ZRW O1 W1 O4 89.68 7.0 +ZRW O1 W1 O7 89.68 7.0 +ZRW O1 W1 O8 168.94 8.32 +ZRW O1L W1 O2 89.68 7.0 +ZRW O1L W1 O4 168.94 8.32 +ZRW O1L W1 O7 89.68 7.0 +ZRW O1L W1 O8 89.68 7.0 +ZRW O2 W1 O4 89.68 7.0 +ZRW O2 W1 O7 168.32 7.43 +ZRW O2 W1 O8 89.68 7.0 +ZRW O4 W1 O7 89.68 7.0 +ZRW O4 W1 O8 89.68 7.0 +ZRW O7 W1 O8 89.68 7.0 +ZRW O25 W10 O32 89.68 7.0 +ZRW O25 W10 O33 89.68 7.0 +ZRW O25 W10 O34 89.68 7.0 +ZRW O25 W10 O42 89.68 7.0 +ZRW O25 W10 O47 168.94 8.32 +ZRW O32 W10 O33 89.68 7.0 +ZRW O32 W10 O34 168.94 8.32 +ZRW O32 W10 O42 89.68 7.0 +ZRW O32 W10 O47 89.68 7.0 +ZRW O33 W10 O34 89.68 7.0 +ZRW O33 W10 O42 168.32 7.43 +ZRW O33 W10 O47 89.68 7.0 +ZRW O34 W10 O42 89.68 7.0 +ZRW O34 W10 O47 89.68 7.0 +ZRW O42 W10 O47 89.68 7.0 +ZRW O26 W11 O34 89.68 7.0 +ZRW O26 W11 O35 89.68 7.0 +ZRW O26 W11 O36 89.68 7.0 +ZRW O26 W11 O43 89.68 7.0 +ZRW O26 W11 O48 168.94 8.32 +ZRW O34 W11 O35 89.68 7.0 +ZRW O34 W11 O36 168.94 8.32 +ZRW O34 W11 O43 89.68 7.0 +ZRW O34 W11 O48 89.68 7.0 +ZRW O35 W11 O36 89.68 7.0 +ZRW O35 W11 O43 168.32 7.43 +ZRW O35 W11 O48 89.68 7.0 +ZRW O36 W11 O43 89.68 7.0 +ZRW O36 W11 O48 89.68 7.0 +ZRW O43 W11 O48 89.68 7.0 +ZRW O27 W12 O36 89.68 7.0 +ZRW O27 W12 O37 89.68 7.0 +ZRW O27 W12 O38 89.68 7.0 +ZRW O27 W12 O43 89.68 7.0 +ZRW O27 W12 O49 168.94 8.32 +ZRW O36 W12 O37 89.68 7.0 +ZRW O36 W12 O38 168.94 8.32 +ZRW O36 W12 O43 89.68 7.0 +ZRW O36 W12 O49 89.68 7.0 +ZRW O37 W12 O38 89.68 7.0 +ZRW O37 W12 O43 168.32 7.43 +ZRW O37 W12 O49 89.68 7.0 +ZRW O38 W12 O43 89.68 7.0 +ZRW O38 W12 O49 89.68 7.0 +ZRW O43 W12 O49 89.68 7.0 +ZRW O28 W13 O38 89.68 7.0 +ZRW O28 W13 O39 89.68 7.0 +ZRW O28 W13 O40 89.68 7.0 +ZRW O28 W13 O44 89.68 7.0 +ZRW O28 W13 O50 168.94 8.32 +ZRW O38 W13 O39 89.68 7.0 +ZRW O38 W13 O40 168.94 8.32 +ZRW O38 W13 O44 89.68 7.0 +ZRW O38 W13 O50 89.68 7.0 +ZRW O39 W13 O40 89.68 7.0 +ZRW O39 W13 O44 168.32 7.43 +ZRW O39 W13 O50 89.68 7.0 +ZRW O40 W13 O44 89.68 7.0 +ZRW O40 W13 O50 89.68 7.0 +ZRW O44 W13 O50 89.68 7.0 +ZRW O29 W14 O30 89.68 7.0 +ZRW O29 W14 O40 89.68 7.0 +ZRW O29 W14 O41 89.68 7.0 +ZRW O29 W14 O44 89.68 7.0 +ZRW O29 W14 O51 168.94 8.32 +ZRW O30 W14 O40 168.94 8.32 +ZRW O30 W14 O41 89.68 7.0 +ZRW O30 W14 O44 89.68 7.0 +ZRW O30 W14 O51 89.68 7.0 +ZRW O40 W14 O41 89.68 7.0 +ZRW O40 W14 O44 89.68 7.0 +ZRW O40 W14 O51 89.68 7.0 +ZRW O41 W14 O44 168.32 7.43 +ZRW O41 W14 O51 89.68 7.0 +ZRW O44 W14 O51 89.68 7.0 +ZRW O45 W15 O46 89.68 7.0 +ZRW O45 W15 O51 89.68 7.0 +ZRW O45 W15 O52 168.94 8.32 +ZRW O45 W15 O53 89.68 7.0 +ZRW O45 W15 O57 89.68 7.0 +ZRW O46 W15 O51 89.68 7.0 +ZRW O46 W15 O52 89.68 7.0 +ZRW O46 W15 O53 89.68 7.0 +ZRW O46 W15 O57 168.94 8.32 +ZRW O51 W15 O52 89.68 7.0 +ZRW O51 W15 O53 168.32 7.43 +ZRW O51 W15 O57 89.68 7.0 +ZRW O52 W15 O53 89.68 7.0 +ZRW O52 W15 O57 89.68 7.0 +ZRW O53 W15 O57 89.68 7.0 +ZRW O45 W16 O47 89.68 7.0 +ZRW O45 W16 O48 89.68 7.0 +ZRW O45 W16 O53 89.68 7.0 +ZRW O45 W16 O54 168.94 8.32 +ZRW O45 W16 O55 89.68 7.0 +ZRW O47 W16 O48 89.68 7.0 +ZRW O47 W16 O53 89.68 7.0 +ZRW O47 W16 O54 89.68 7.0 +ZRW O47 W16 O55 168.94 8.32 +ZRW O48 W16 O53 168.32 7.43 +ZRW O48 W16 O54 89.68 7.0 +ZRW O48 W16 O55 89.68 7.0 +ZRW O53 W16 O54 89.68 7.0 +ZRW O53 W16 O55 89.68 7.0 +ZRW O54 W16 O55 89.68 7.0 +ZRW O45 W17 O49 89.68 7.0 +ZRW O45 W17 O50 89.68 7.0 +ZRW O45 W17 O55 89.68 7.0 +ZRW O45 W17 O56 168.94 8.32 +ZRW O45 W17 O57 89.68 7.0 +ZRW O49 W17 O50 89.68 7.0 +ZRW O49 W17 O55 89.68 7.0 +ZRW O49 W17 O56 89.68 7.0 +ZRW O49 W17 O57 168.94 8.32 +ZRW O50 W17 O55 168.32 7.43 +ZRW O50 W17 O56 89.68 7.0 +ZRW O50 W17 O57 89.68 7.0 +ZRW O55 W17 O56 89.68 7.0 +ZRW O55 W17 O57 89.68 7.0 +ZRW O56 W17 O57 89.68 7.0 +ZRW O2 W2 O2L 89.68 7.0 +ZRW O2 W2 O3 89.68 7.0 +ZRW O2 W2 O5 89.68 7.0 +ZRW O2 W2 O6 168.94 8.32 +ZRW O2 W2 O8 89.68 7.0 +ZRW O2L W2 O3 89.68 7.0 +ZRW O2L W2 O5 168.94 8.32 +ZRW O2L W2 O6 89.68 7.0 +ZRW O2L W2 O8 89.68 7.0 +ZRW O3 W2 O5 89.68 7.0 +ZRW O3 W2 O6 89.68 7.0 +ZRW O3 W2 O8 168.32 7.43 +ZRW O5 W2 O6 89.68 7.0 +ZRW O5 W2 O8 89.68 7.0 +ZRW O6 W2 O8 89.68 7.0 +ZRW O10 W3 O11 89.68 7.0 +ZRW O10 W3 O21 168.94 8.32 +ZRW O10 W3 O24 89.68 7.0 +ZRW O10 W3 O4 89.68 7.0 +ZRW O10 W3 O9 89.68 7.0 +ZRW O11 W3 O21 89.68 7.0 +ZRW O11 W3 O24 89.68 7.0 +ZRW O11 W3 O4 89.68 7.0 +ZRW O11 W3 O9 168.94 8.32 +ZRW O21 W3 O24 89.68 7.0 +ZRW O21 W3 O4 89.68 7.0 +ZRW O21 W3 O9 89.68 7.0 +ZRW O24 W3 O4 168.32 7.43 +ZRW O24 W3 O9 89.68 7.0 +ZRW O4 W3 O9 89.68 7.0 +ZRW O11 W4 O12 89.68 7.0 +ZRW O11 W4 O13 168.94 8.32 +ZRW O11 W4 O21 89.68 7.0 +ZRW O11 W4 O25 89.68 7.0 +ZRW O11 W4 O5 89.68 7.0 +ZRW O12 W4 O13 89.68 7.0 +ZRW O12 W4 O21 168.94 8.32 +ZRW O12 W4 O25 89.68 7.0 +ZRW O12 W4 O5 89.68 7.0 +ZRW O13 W4 O21 89.68 7.0 +ZRW O13 W4 O25 89.68 7.0 +ZRW O13 W4 O5 89.68 7.0 +ZRW O21 W4 O25 89.68 7.0 +ZRW O21 W4 O5 89.68 7.0 +ZRW O25 W4 O5 168.32 7.43 +ZRW O13 W5 O14 89.68 7.0 +ZRW O13 W5 O15 168.94 8.32 +ZRW O13 W5 O22 89.68 7.0 +ZRW O13 W5 O26 89.68 7.0 +ZRW O13 W5 O6 89.68 7.0 +ZRW O14 W5 O15 89.68 7.0 +ZRW O14 W5 O22 168.94 8.32 +ZRW O14 W5 O26 89.68 7.0 +ZRW O14 W5 O6 89.68 7.0 +ZRW O15 W5 O22 89.68 7.0 +ZRW O15 W5 O26 89.68 7.0 +ZRW O15 W5 O6 89.68 7.0 +ZRW O22 W5 O26 89.68 7.0 +ZRW O22 W5 O6 89.68 7.0 +ZRW O26 W5 O6 168.32 7.43 +ZRW O15 W6 O16 89.68 7.0 +ZRW O15 W6 O17 168.94 8.32 +ZRW O15 W6 O22 89.68 7.0 +ZRW O15 W6 O27 89.68 7.0 +ZRW O15 W6 O3L 89.68 7.0 +ZRW O16 W6 O17 89.68 7.0 +ZRW O16 W6 O22 168.94 8.32 +ZRW O16 W6 O27 89.68 7.0 +ZRW O16 W6 O3L 89.68 7.0 +ZRW O17 W6 O22 89.68 7.0 +ZRW O17 W6 O27 89.68 7.0 +ZRW O17 W6 O3L 89.68 7.0 +ZRW O22 W6 O27 89.68 7.0 +ZRW O22 W6 O3L 89.68 7.0 +ZRW O27 W6 O3L 168.32 7.43 +ZRW O17 W7 O18 89.68 7.0 +ZRW O17 W7 O19 168.94 8.32 +ZRW O17 W7 O23 89.68 7.0 +ZRW O17 W7 O28 89.68 7.0 +ZRW O17 W7 O4L 89.68 7.0 +ZRW O18 W7 O19 89.68 7.0 +ZRW O18 W7 O23 168.94 8.32 +ZRW O18 W7 O28 89.68 7.0 +ZRW O18 W7 O4L 89.68 7.0 +ZRW O19 W7 O23 89.68 7.0 +ZRW O19 W7 O28 89.68 7.0 +ZRW O19 W7 O4L 89.68 7.0 +ZRW O23 W7 O28 89.68 7.0 +ZRW O23 W7 O4L 89.68 7.0 +ZRW O28 W7 O4L 168.32 7.43 +ZRW O19 W8 O20 89.68 7.0 +ZRW O19 W8 O23 89.68 7.0 +ZRW O19 W8 O29 89.68 7.0 +ZRW O19 W8 O7 89.68 7.0 +ZRW O19 W8 O9 168.94 8.32 +ZRW O20 W8 O23 168.94 8.32 +ZRW O20 W8 O29 89.68 7.0 +ZRW O20 W8 O7 89.68 7.0 +ZRW O20 W8 O9 89.68 7.0 +ZRW O23 W8 O29 89.68 7.0 +ZRW O23 W8 O7 89.68 7.0 +ZRW O23 W8 O9 89.68 7.0 +ZRW O29 W8 O7 168.32 7.43 +ZRW O29 W8 O9 89.68 7.0 +ZRW O7 W8 O9 89.68 7.0 +ZRW O24 W9 O30 89.68 7.0 +ZRW O24 W9 O31 89.68 7.0 +ZRW O24 W9 O32 89.68 7.0 +ZRW O24 W9 O42 89.68 7.0 +ZRW O24 W9 O46 168.94 8.32 +ZRW O30 W9 O31 89.68 7.0 +ZRW O30 W9 O32 168.94 8.32 +ZRW O30 W9 O42 89.68 7.0 +ZRW O30 W9 O46 89.68 7.0 +ZRW O31 W9 O32 89.68 7.0 +ZRW O31 W9 O42 168.32 7.43 +ZRW O31 W9 O46 89.68 7.0 +ZRW O32 W9 O42 89.68 7.0 +ZRW O32 W9 O46 89.68 7.0 +ZRW O42 W9 O46 89.68 7.0 +ZRW O1L ZR1 O2L 77.75 5.0 +ZRW O1L ZR1 O3L 124.25 5.0 +ZRW O1L ZR1 O4L 77.76 5.0 +ZRW O2L ZR1 O3L 77.59 5.0 +ZRW O2L ZR1 O4L 124.87 5.0 +ZRW O3L ZR1 O4L 76.92 5.0 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +ZRW chir_1 P1 O22 O23 O8 both +ZRW chir_2 P2 O43 O44 O45 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZRW acedrg 311 'dictionary generator' +ZRW 'acedrg_database' 12 'data source' +ZRW rdkit 2019.09.1 'Chemoinformatics tool' +ZRW servalcat 0.4.93 'optimization tool' +ZRW metalCoord 0.1.63 'metal coordination analysis' diff --git a/z/ZWH.cif b/z/ZWH.cif new file mode 100644 index 000000000..47601f372 --- /dev/null +++ b/z/ZWH.cif @@ -0,0 +1,478 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ZWH ZWH "[Ru2Cl(N,N'-bis(4-fluorophenyl)formamidinate)(1,1-ethanediol)(succinic acid)2]" NON-POLYMER 61 35 . + +data_comp_ZWH +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ZWH RU2 RU2 RU RU 4.00 -24.404 2.644 -27.383 +ZWH RU1 RU1 RU RU 4.00 -23.413 2.474 -25.481 +ZWH C11 C11 C CR16 0 -23.545 2.517 -32.505 +ZWH C21 C21 C CH2 0 -27.914 4.033 -23.065 +ZWH O21 O21 O OC -1 -29.564 5.732 -23.292 +ZWH C31 C31 C CH2 0 -27.625 3.362 -24.405 +ZWH O31 O31 O OC -1 -23.709 4.718 -27.639 +ZWH C41 C41 C CH1 0 -26.285 3.685 -25.052 +ZWH O41 O41 O OC -1 -22.710 4.593 -25.566 +ZWH C12 C12 C CR16 0 -22.396 1.923 -32.038 +ZWH C22 C22 C CH2 0 -22.286 7.716 -25.825 +ZWH O22 O22 O OC -1 -20.060 8.325 -25.240 +ZWH C32 C32 C CH2 0 -22.475 6.611 -26.864 +ZWH C42 C42 C CH1 0 -23.383 5.453 -26.471 +ZWH C13 C13 C CR16 0 -22.183 1.770 -30.681 +ZWH C14 C14 C CH1 0 -25.184 0.127 -25.991 +ZWH C15 C15 C CH3 0 -25.533 -1.296 -25.947 +ZWH C16 C16 C C 0 -28.347 5.486 -23.153 +ZWH O11 O11 O O 0 -27.469 6.371 -23.083 +ZWH O3 O3 O OC -1 -26.311 3.250 -26.403 +ZWH O4 O4 O OC -1 -25.248 2.995 -24.370 +ZWH C17 C17 C C 0 -21.038 7.596 -24.968 +ZWH O12 O12 O O 0 -21.043 6.774 -24.027 +ZWH O1 O1 O OC -1 -23.962 0.410 -25.336 +ZWH O2 O2 O OC -1 -25.065 0.616 -27.313 +ZWH N1 N1 N N -1 -21.876 1.953 -26.141 +ZWH N2 N2 N N -1 -23.033 2.120 -28.344 +ZWH C2 C2 C CR6 0 -20.792 1.848 -25.239 +ZWH C3 C3 C CR16 0 -20.996 2.330 -23.939 +ZWH C4 C4 C CR16 0 -19.985 2.264 -22.997 +ZWH C7 C7 C CR16 0 -19.528 1.292 -25.544 +ZWH C1 C1 C CH2 0 -21.921 1.523 -27.561 +ZWH C6 C6 C CR16 0 -18.536 1.239 -24.582 +ZWH C5 C5 C CR16 0 -18.763 1.721 -23.315 +ZWH C8 C8 C CR6 0 -23.145 2.224 -29.750 +ZWH C10 C10 C CR16 0 -24.494 2.964 -31.617 +ZWH C9 C9 C CR16 0 -24.308 2.824 -30.253 +ZWH H1 H1 H H 0 -23.682 2.617 -33.433 +ZWH H2 H2 H H 0 -27.113 3.982 -22.498 +ZWH H3 H3 H H 0 -28.622 3.529 -22.609 +ZWH H5 H5 H H 0 -27.678 2.387 -24.280 +ZWH H6 H6 H H 0 -28.338 3.611 -25.035 +ZWH H7 H7 H H 0 -26.124 4.645 -25.022 +ZWH H8 H8 H H 0 -21.745 1.617 -32.648 +ZWH H9 H9 H H 0 -23.067 7.741 -25.229 +ZWH H10 H10 H H 0 -22.256 8.579 -26.291 +ZWH H12 H12 H H 0 -22.837 7.019 -27.683 +ZWH H13 H13 H H 0 -21.591 6.243 -27.091 +ZWH H14 H14 H H 0 -24.199 5.794 -26.065 +ZWH H15 H15 H H 0 -21.391 1.362 -30.379 +ZWH H16 H16 H H 0 -25.893 0.622 -25.544 +ZWH H17 H17 H H 0 -24.847 -1.810 -26.404 +ZWH H18 H18 H H 0 -26.388 -1.432 -26.386 +ZWH H19 H19 H H 0 -25.593 -1.585 -25.022 +ZWH H20 H20 H H 0 -21.826 2.705 -23.705 +ZWH H21 H21 H H 0 -20.139 2.594 -22.127 +ZWH H22 H22 H H 0 -19.356 0.958 -26.406 +ZWH H23 H23 H H 0 -21.071 1.757 -27.989 +ZWH H24 H24 H H 0 -22.000 0.545 -27.593 +ZWH H25 H25 H H 0 -17.698 0.866 -24.800 +ZWH H26 H26 H H 0 -18.080 1.680 -22.664 +ZWH H27 H27 H H 0 -25.282 3.371 -31.938 +ZWH H28 H28 H H 0 -24.966 3.136 -29.659 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZWH C11 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +ZWH C21 C(CCHH)(COO)(H)2 +ZWH O21 O(CCO) +ZWH C31 C(CCHH)(CHOO)(H)2 +ZWH O31 O(CCHO) +ZWH C41 C(CCHH)(H)(O)2 +ZWH O41 O(CCHO) +ZWH C12 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZWH C22 C(CCHH)(COO)(H)2 +ZWH O22 O(CCO) +ZWH C32 C(CCHH)(CHOO)(H)2 +ZWH C42 C(CCHH)(H)(O)2 +ZWH C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZWH C14 C(CH3)(H)(O)2 +ZWH C15 C(CHOO)(H)3 +ZWH C16 C(CCHH)(O)2 +ZWH O11 O(CCO) +ZWH O3 O(CCHO) +ZWH O4 O(CCHO) +ZWH C17 C(CCHH)(O)2 +ZWH O12 O(CCO) +ZWH O1 O(CCHO) +ZWH O2 O(CCHO) +ZWH N1 N(C[6a]C[6a]2)(CHHN) +ZWH N2 N(C[6a]C[6a]2)(CHHN) +ZWH C2 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +ZWH C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZWH C4 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZWH C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZWH C1 C(NC[6a])2(H)2 +ZWH C6 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZWH C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +ZWH C8 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +ZWH C10 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZWH C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZWH H1 H(C[6a]C[6a]2) +ZWH H2 H(CCCH) +ZWH H3 H(CCCH) +ZWH H5 H(CCCH) +ZWH H6 H(CCCH) +ZWH H7 H(CCOO) +ZWH H8 H(C[6a]C[6a]2) +ZWH H9 H(CCCH) +ZWH H10 H(CCCH) +ZWH H12 H(CCCH) +ZWH H13 H(CCCH) +ZWH H14 H(CCOO) +ZWH H15 H(C[6a]C[6a]2) +ZWH H16 H(CCOO) +ZWH H17 H(CCHH) +ZWH H18 H(CCHH) +ZWH H19 H(CCHH) +ZWH H20 H(C[6a]C[6a]2) +ZWH H21 H(C[6a]C[6a]2) +ZWH H22 H(C[6a]C[6a]2) +ZWH H23 H(CHNN) +ZWH H24 H(CHNN) +ZWH H25 H(C[6a]C[6a]2) +ZWH H26 H(C[6a]C[6a]2) +ZWH H27 H(C[6a]C[6a]2) +ZWH H28 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ZWH N2 RU2 SINGLE n 1.74 0.04 1.74 0.04 +ZWH RU2 O31 SINGLE n 2.1 0.1 2.1 0.1 +ZWH RU2 O2 SINGLE n 2.1 0.1 2.1 0.1 +ZWH RU2 O3 SINGLE n 2.1 0.1 2.1 0.1 +ZWH N1 RU1 SINGLE n 1.74 0.04 1.74 0.04 +ZWH O41 RU1 SINGLE n 2.1 0.1 2.1 0.1 +ZWH RU1 O1 SINGLE n 2.1 0.1 2.1 0.1 +ZWH RU1 O4 SINGLE n 2.1 0.1 2.1 0.1 +ZWH C11 C10 DOUBLE y 1.376 0.0151 1.376 0.0151 +ZWH C11 C12 SINGLE y 1.377 0.0146 1.377 0.0146 +ZWH C10 C9 SINGLE y 1.383 0.0107 1.383 0.0107 +ZWH C12 C13 DOUBLE y 1.383 0.0107 1.383 0.0107 +ZWH C8 C9 DOUBLE y 1.396 0.0192 1.396 0.0192 +ZWH C13 C8 SINGLE y 1.396 0.0192 1.396 0.0192 +ZWH N2 C8 SINGLE n 1.383 0.0200 1.383 0.0200 +ZWH N2 C1 SINGLE n 1.473 0.0185 1.473 0.0185 +ZWH N1 C1 SINGLE n 1.473 0.0185 1.473 0.0185 +ZWH O31 C42 SINGLE n 1.416 0.0200 1.416 0.0200 +ZWH C14 O2 SINGLE n 1.416 0.0200 1.416 0.0200 +ZWH C41 O3 SINGLE n 1.416 0.0200 1.416 0.0200 +ZWH C14 C15 SINGLE n 1.467 0.0200 1.467 0.0200 +ZWH C32 C42 SINGLE n 1.510 0.0200 1.510 0.0200 +ZWH O41 C42 SINGLE n 1.416 0.0200 1.416 0.0200 +ZWH C17 O12 DOUBLE n 1.249 0.0161 1.249 0.0161 +ZWH C14 O1 SINGLE n 1.416 0.0200 1.416 0.0200 +ZWH N1 C2 SINGLE n 1.383 0.0200 1.383 0.0200 +ZWH C22 C32 SINGLE n 1.519 0.0157 1.519 0.0157 +ZWH C2 C7 SINGLE y 1.396 0.0192 1.396 0.0192 +ZWH C7 C6 DOUBLE y 1.383 0.0107 1.383 0.0107 +ZWH C2 C3 DOUBLE y 1.396 0.0192 1.396 0.0192 +ZWH C31 C41 SINGLE n 1.510 0.0200 1.510 0.0200 +ZWH C41 O4 SINGLE n 1.416 0.0200 1.416 0.0200 +ZWH C22 C17 SINGLE n 1.518 0.0135 1.518 0.0135 +ZWH O22 C17 SINGLE n 1.249 0.0161 1.249 0.0161 +ZWH C6 C5 SINGLE y 1.377 0.0146 1.377 0.0146 +ZWH C21 C31 SINGLE n 1.519 0.0157 1.519 0.0157 +ZWH C3 C4 SINGLE y 1.383 0.0107 1.383 0.0107 +ZWH C4 C5 DOUBLE y 1.376 0.0151 1.376 0.0151 +ZWH C16 O11 DOUBLE n 1.249 0.0161 1.249 0.0161 +ZWH C21 C16 SINGLE n 1.518 0.0135 1.518 0.0135 +ZWH O21 C16 SINGLE n 1.249 0.0161 1.249 0.0161 +ZWH C11 H1 SINGLE n 1.085 0.0150 0.944 0.0170 +ZWH C21 H2 SINGLE n 1.092 0.0100 0.981 0.0172 +ZWH C21 H3 SINGLE n 1.092 0.0100 0.981 0.0172 +ZWH C31 H5 SINGLE n 1.092 0.0100 0.984 0.0168 +ZWH C31 H6 SINGLE n 1.092 0.0100 0.984 0.0168 +ZWH C41 H7 SINGLE n 1.092 0.0100 0.973 0.0153 +ZWH C12 H8 SINGLE n 1.085 0.0150 0.943 0.0195 +ZWH C22 H9 SINGLE n 1.092 0.0100 0.981 0.0172 +ZWH C22 H10 SINGLE n 1.092 0.0100 0.981 0.0172 +ZWH C32 H12 SINGLE n 1.092 0.0100 0.984 0.0168 +ZWH C32 H13 SINGLE n 1.092 0.0100 0.984 0.0168 +ZWH C42 H14 SINGLE n 1.092 0.0100 0.973 0.0153 +ZWH C13 H15 SINGLE n 1.085 0.0150 0.942 0.0189 +ZWH C14 H16 SINGLE n 1.092 0.0100 0.973 0.0153 +ZWH C15 H17 SINGLE n 1.092 0.0100 0.971 0.0142 +ZWH C15 H18 SINGLE n 1.092 0.0100 0.971 0.0142 +ZWH C15 H19 SINGLE n 1.092 0.0100 0.971 0.0142 +ZWH C3 H20 SINGLE n 1.085 0.0150 0.942 0.0189 +ZWH C4 H21 SINGLE n 1.085 0.0150 0.943 0.0195 +ZWH C7 H22 SINGLE n 1.085 0.0150 0.942 0.0189 +ZWH C1 H23 SINGLE n 1.092 0.0100 0.981 0.0173 +ZWH C1 H24 SINGLE n 1.092 0.0100 0.981 0.0173 +ZWH C6 H25 SINGLE n 1.085 0.0150 0.943 0.0195 +ZWH C5 H26 SINGLE n 1.085 0.0150 0.944 0.0170 +ZWH C10 H27 SINGLE n 1.085 0.0150 0.943 0.0195 +ZWH C9 H28 SINGLE n 1.085 0.0150 0.942 0.0189 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ZWH RU2 N2 C8 119.0595 5.0 +ZWH RU2 N2 C1 119.0595 5.0 +ZWH RU2 O31 C42 109.47 5.0 +ZWH RU2 O2 C14 109.47 5.0 +ZWH RU2 O3 C41 109.47 5.0 +ZWH RU1 N1 C1 119.0595 5.0 +ZWH RU1 N1 C2 119.0595 5.0 +ZWH RU1 O41 C42 109.47 5.0 +ZWH RU1 O1 C14 109.47 5.0 +ZWH RU1 O4 C41 109.47 5.0 +ZWH C10 C11 C12 119.822 1.50 +ZWH C10 C11 H1 120.089 1.50 +ZWH C12 C11 H1 120.089 1.50 +ZWH C31 C21 C16 114.708 3.00 +ZWH C31 C21 H2 108.870 1.50 +ZWH C31 C21 H3 108.870 1.50 +ZWH C16 C21 H2 108.472 1.50 +ZWH C16 C21 H3 108.472 1.50 +ZWH H2 C21 H3 107.541 1.92 +ZWH C41 C31 C21 113.014 3.00 +ZWH C41 C31 H5 108.779 1.50 +ZWH C41 C31 H6 108.779 1.50 +ZWH C21 C31 H5 108.873 1.50 +ZWH C21 C31 H6 108.873 1.50 +ZWH H5 C31 H6 107.628 1.50 +ZWH O3 C41 C31 108.583 3.00 +ZWH O3 C41 O4 107.236 3.00 +ZWH O3 C41 H7 109.287 3.00 +ZWH C31 C41 O4 108.583 3.00 +ZWH C31 C41 H7 109.541 1.50 +ZWH O4 C41 H7 109.287 3.00 +ZWH C11 C12 C13 120.425 1.50 +ZWH C11 C12 H8 119.939 1.50 +ZWH C13 C12 H8 119.636 1.50 +ZWH C32 C22 C17 114.708 3.00 +ZWH C32 C22 H9 108.870 1.50 +ZWH C32 C22 H10 108.870 1.50 +ZWH C17 C22 H9 108.472 1.50 +ZWH C17 C22 H10 108.472 1.50 +ZWH H9 C22 H10 107.541 1.92 +ZWH C42 C32 C22 113.014 3.00 +ZWH C42 C32 H12 108.779 1.50 +ZWH C42 C32 H13 108.779 1.50 +ZWH C22 C32 H12 108.873 1.50 +ZWH C22 C32 H13 108.873 1.50 +ZWH H12 C32 H13 107.628 1.50 +ZWH O31 C42 C32 108.583 3.00 +ZWH O31 C42 O41 107.236 3.00 +ZWH O31 C42 H14 109.287 3.00 +ZWH C32 C42 O41 108.583 3.00 +ZWH C32 C42 H14 109.541 1.50 +ZWH O41 C42 H14 109.287 3.00 +ZWH C12 C13 C8 120.173 1.50 +ZWH C12 C13 H15 120.071 1.50 +ZWH C8 C13 H15 119.759 1.50 +ZWH O2 C14 C15 113.213 3.00 +ZWH O2 C14 O1 107.236 3.00 +ZWH O2 C14 H16 109.287 3.00 +ZWH C15 C14 O1 113.213 3.00 +ZWH C15 C14 H16 109.125 3.00 +ZWH O1 C14 H16 109.287 3.00 +ZWH C14 C15 H17 109.125 3.00 +ZWH C14 C15 H18 109.125 3.00 +ZWH C14 C15 H19 109.125 3.00 +ZWH H17 C15 H18 109.512 1.50 +ZWH H17 C15 H19 109.512 1.50 +ZWH H18 C15 H19 109.512 1.50 +ZWH O11 C16 C21 118.251 3.00 +ZWH O11 C16 O21 123.498 1.82 +ZWH C21 C16 O21 118.251 3.00 +ZWH O12 C17 C22 118.251 3.00 +ZWH O12 C17 O22 123.498 1.82 +ZWH C22 C17 O22 118.251 3.00 +ZWH C1 N1 C2 121.881 3.00 +ZWH C8 N2 C1 121.881 3.00 +ZWH N1 C2 C7 120.513 3.00 +ZWH N1 C2 C3 120.513 3.00 +ZWH C7 C2 C3 118.975 1.62 +ZWH C2 C3 C4 120.173 1.50 +ZWH C2 C3 H20 119.759 1.50 +ZWH C4 C3 H20 120.071 1.50 +ZWH C3 C4 C5 120.425 1.50 +ZWH C3 C4 H21 119.636 1.50 +ZWH C5 C4 H21 119.939 1.50 +ZWH C2 C7 C6 120.173 1.50 +ZWH C2 C7 H22 119.759 1.50 +ZWH C6 C7 H22 120.071 1.50 +ZWH N2 C1 N1 111.808 3.00 +ZWH N2 C1 H23 109.454 1.50 +ZWH N2 C1 H24 109.454 1.50 +ZWH N1 C1 H23 109.454 1.50 +ZWH N1 C1 H24 109.454 1.50 +ZWH H23 C1 H24 108.281 2.24 +ZWH C7 C6 C5 120.425 1.50 +ZWH C7 C6 H25 119.636 1.50 +ZWH C5 C6 H25 119.939 1.50 +ZWH C6 C5 C4 119.822 1.50 +ZWH C6 C5 H26 120.089 1.50 +ZWH C4 C5 H26 120.089 1.50 +ZWH C9 C8 C13 118.975 1.62 +ZWH C9 C8 N2 120.513 3.00 +ZWH C13 C8 N2 120.513 3.00 +ZWH C11 C10 C9 120.425 1.50 +ZWH C11 C10 H27 119.939 1.50 +ZWH C9 C10 H27 119.636 1.50 +ZWH C10 C9 C8 120.173 1.50 +ZWH C10 C9 H28 120.071 1.50 +ZWH C8 C9 H28 119.759 1.50 +ZWH N1 RU1 O41 90.0 5.0 +ZWH N1 RU1 O1 90.0 5.0 +ZWH N1 RU1 O4 180.0 5.0 +ZWH O41 RU1 O1 180.0 5.0 +ZWH O41 RU1 O4 90.0 5.0 +ZWH O1 RU1 O4 90.0 5.0 +ZWH N2 RU2 O31 90.0 5.0 +ZWH N2 RU2 O2 90.0 5.0 +ZWH N2 RU2 O3 180.0 5.0 +ZWH O31 RU2 O2 180.0 5.0 +ZWH O31 RU2 O3 90.0 5.0 +ZWH O2 RU2 O3 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +ZWH const_0 C9 C10 C11 C12 0.000 0.0 1 +ZWH const_1 C10 C11 C12 C13 0.000 0.0 1 +ZWH sp3_sp3_1 C22 C32 C42 O31 -60.000 10.0 3 +ZWH const_2 C12 C13 C8 N2 180.000 0.0 1 +ZWH sp3_sp3_2 O2 C14 C15 H17 60.000 10.0 3 +ZWH sp2_sp3_1 O11 C16 C21 C31 120.000 20.0 6 +ZWH sp3_sp3_3 C16 C21 C31 C41 180.000 10.0 3 +ZWH sp2_sp2_1 C7 C2 N1 C1 180.000 5.0 2 +ZWH sp2_sp3_2 C2 N1 C1 N2 120.000 20.0 6 +ZWH sp2_sp3_3 C8 N2 C1 N1 120.000 20.0 6 +ZWH sp2_sp2_2 C9 C8 N2 C1 180.000 5.0 2 +ZWH const_3 N1 C2 C3 C4 180.000 0.0 1 +ZWH const_4 N1 C2 C7 C6 180.000 0.0 1 +ZWH const_5 C2 C3 C4 C5 0.000 0.0 1 +ZWH const_6 C3 C4 C5 C6 0.000 0.0 1 +ZWH const_7 C5 C6 C7 C2 0.000 0.0 1 +ZWH const_8 C4 C5 C6 C7 0.000 0.0 1 +ZWH const_9 N2 C8 C9 C10 180.000 0.0 1 +ZWH const_10 C11 C10 C9 C8 0.000 0.0 1 +ZWH sp3_sp3_4 C21 C31 C41 O3 -60.000 10.0 3 +ZWH const_11 C11 C12 C13 C8 0.000 0.0 1 +ZWH sp3_sp3_5 C17 C22 C32 C42 180.000 10.0 3 +ZWH sp2_sp3_4 O12 C17 C22 C32 120.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +ZWH chir_1 C41 O3 O4 C31 both +ZWH chir_2 C42 O31 O41 C32 both +ZWH chir_3 C14 O2 O1 C15 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +ZWH plan-5 RU2 0.060 +ZWH plan-5 N2 0.060 +ZWH plan-5 C8 0.060 +ZWH plan-5 C1 0.060 +ZWH plan-6 RU1 0.060 +ZWH plan-6 N1 0.060 +ZWH plan-6 C1 0.060 +ZWH plan-6 C2 0.060 +ZWH plan-1 C10 0.020 +ZWH plan-1 C11 0.020 +ZWH plan-1 C12 0.020 +ZWH plan-1 C13 0.020 +ZWH plan-1 C8 0.020 +ZWH plan-1 C9 0.020 +ZWH plan-1 H1 0.020 +ZWH plan-1 H15 0.020 +ZWH plan-1 H27 0.020 +ZWH plan-1 H28 0.020 +ZWH plan-1 H8 0.020 +ZWH plan-1 N2 0.020 +ZWH plan-2 C2 0.020 +ZWH plan-2 C3 0.020 +ZWH plan-2 C4 0.020 +ZWH plan-2 C5 0.020 +ZWH plan-2 C6 0.020 +ZWH plan-2 C7 0.020 +ZWH plan-2 H20 0.020 +ZWH plan-2 H21 0.020 +ZWH plan-2 H22 0.020 +ZWH plan-2 H25 0.020 +ZWH plan-2 H26 0.020 +ZWH plan-2 N1 0.020 +ZWH plan-3 C16 0.020 +ZWH plan-3 C21 0.020 +ZWH plan-3 O11 0.020 +ZWH plan-3 O21 0.020 +ZWH plan-4 C17 0.020 +ZWH plan-4 C22 0.020 +ZWH plan-4 O12 0.020 +ZWH plan-4 O22 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ZWH ring-1 C11 YES +ZWH ring-1 C12 YES +ZWH ring-1 C13 YES +ZWH ring-1 C8 YES +ZWH ring-1 C10 YES +ZWH ring-1 C9 YES +ZWH ring-2 C2 YES +ZWH ring-2 C3 YES +ZWH ring-2 C4 YES +ZWH ring-2 C7 YES +ZWH ring-2 C6 YES +ZWH ring-2 C5 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZWH acedrg 311 'dictionary generator' +ZWH 'acedrg_database' 12 'data source' +ZWH rdkit 2019.09.1 'Chemoinformatics tool' +ZWH servalcat 0.4.93 'optimization tool' +ZWH metalCoord 0.1.63 'metal coordination analysis' diff --git a/z/ZWL.cif b/z/ZWL.cif new file mode 100644 index 000000000..4d94b3a3f --- /dev/null +++ b/z/ZWL.cif @@ -0,0 +1,326 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ZWL ZWL "[Ru2(DPhF)(Formate)(CO3)]" NON-POLYMER 36 22 . + +data_comp_ZWL +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ZWL RU2 RU2 RU RU 3.00 -21.354 -3.367 8.152 +ZWL RU1 RU1 RU RU 3.00 -23.276 -4.271 8.055 +ZWL N1 N1 N N -1 -24.347 -2.580 8.752 +ZWL O1 O1 O OC -1 -23.075 -4.960 10.035 +ZWL O2 O2 O OC -1 -21.160 -3.853 10.195 +ZWL O3 O3 O OC -1 -22.411 -6.054 7.326 +ZWL O4 O4 O OC -1 -20.338 -5.144 7.652 +ZWL N2 N2 N N -1 -22.140 -1.428 8.618 +ZWL C1 C1 C C 0 -22.276 -4.216 10.701 +ZWL C7 C7 C CH2 0 -23.583 -1.324 8.946 +ZWL C3 C3 C CH2 0 -21.137 -6.271 7.858 +ZWL O8 O8 O O 0 -22.596 -3.833 11.876 +ZWL C20 C20 C CR16 0 -21.470 0.981 8.805 +ZWL C9 C9 C CR16 0 -26.213 -4.071 8.693 +ZWL C10 C10 C CR16 0 -27.549 -4.370 8.892 +ZWL C15 C15 C CR6 0 -21.197 -0.383 8.563 +ZWL C8 C8 C CR6 0 -25.719 -2.794 8.985 +ZWL C13 C13 C CR16 0 -26.623 -1.835 9.490 +ZWL C16 C16 C CR16 0 -19.881 -0.742 8.245 +ZWL C17 C17 C CR16 0 -18.889 0.218 8.170 +ZWL C11 C11 C CR16 0 -28.414 -3.422 9.383 +ZWL C12 C12 C CR16 0 -27.953 -2.161 9.681 +ZWL C18 C18 C CR16 0 -19.175 1.542 8.407 +ZWL C19 C19 C CR16 0 -20.459 1.921 8.723 +ZWL H1 H1 H H 0 -23.984 -0.621 8.392 +ZWL H2 H2 H H 0 -23.675 -1.039 9.881 +ZWL H3 H3 H H 0 -21.204 -6.459 8.820 +ZWL H4 H4 H H 0 -20.726 -7.050 7.421 +ZWL H5 H5 H H 0 -22.343 1.257 9.021 +ZWL H6 H6 H H 0 -25.632 -4.729 8.355 +ZWL H7 H7 H H 0 -27.866 -5.235 8.688 +ZWL H8 H8 H H 0 -26.324 -0.967 9.699 +ZWL H9 H9 H H 0 -19.671 -1.644 8.081 +ZWL H10 H10 H H 0 -18.008 -0.040 7.954 +ZWL H11 H11 H H 0 -29.324 -3.636 9.516 +ZWL H12 H12 H H 0 -28.548 -1.511 10.018 +ZWL H13 H13 H H 0 -18.490 2.190 8.354 +ZWL H14 H14 H H 0 -20.654 2.829 8.885 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZWL N1 N(C[6a]C[6a]2)(CHHN) +ZWL O1 O(COO) +ZWL O2 O(COO) +ZWL O3 O(CHHO) +ZWL O4 O(CHHO) +ZWL N2 N(C[6a]C[6a]2)(CHHN) +ZWL C1 C(O)3 +ZWL C7 C(NC[6a])2(H)2 +ZWL C3 C(H)2(O)2 +ZWL O8 O(COO) +ZWL C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZWL C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZWL C10 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZWL C15 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +ZWL C8 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +ZWL C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZWL C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZWL C17 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZWL C11 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +ZWL C12 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZWL C18 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +ZWL C19 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZWL H1 H(CHNN) +ZWL H2 H(CHNN) +ZWL H3 H(CHOO) +ZWL H4 H(CHOO) +ZWL H5 H(C[6a]C[6a]2) +ZWL H6 H(C[6a]C[6a]2) +ZWL H7 H(C[6a]C[6a]2) +ZWL H8 H(C[6a]C[6a]2) +ZWL H9 H(C[6a]C[6a]2) +ZWL H10 H(C[6a]C[6a]2) +ZWL H11 H(C[6a]C[6a]2) +ZWL H12 H(C[6a]C[6a]2) +ZWL H13 H(C[6a]C[6a]2) +ZWL H14 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ZWL O4 RU2 SINGLE n 2.09 0.1 2.09 0.1 +ZWL RU2 N2 SINGLE n 2.09 0.09 2.09 0.09 +ZWL RU2 O2 SINGLE n 2.09 0.1 2.09 0.1 +ZWL O3 RU1 SINGLE n 2.09 0.1 2.09 0.1 +ZWL RU1 N1 SINGLE n 2.09 0.09 2.09 0.09 +ZWL RU1 O1 SINGLE n 2.09 0.1 2.09 0.1 +ZWL C20 C19 DOUBLE y 1.383 0.0107 1.383 0.0107 +ZWL C20 C15 SINGLE y 1.396 0.0192 1.396 0.0192 +ZWL C18 C19 SINGLE y 1.377 0.0146 1.377 0.0146 +ZWL C9 C10 DOUBLE y 1.383 0.0107 1.383 0.0107 +ZWL C9 C8 SINGLE y 1.396 0.0192 1.396 0.0192 +ZWL O4 C3 SINGLE n 1.399 0.0200 1.399 0.0200 +ZWL C10 C11 SINGLE y 1.376 0.0151 1.376 0.0151 +ZWL O3 C3 SINGLE n 1.399 0.0200 1.399 0.0200 +ZWL N2 C15 SINGLE n 1.383 0.0200 1.383 0.0200 +ZWL N2 C7 SINGLE n 1.473 0.0185 1.473 0.0185 +ZWL C15 C16 DOUBLE y 1.396 0.0192 1.396 0.0192 +ZWL N1 C7 SINGLE n 1.473 0.0185 1.473 0.0185 +ZWL N1 C8 SINGLE n 1.383 0.0200 1.383 0.0200 +ZWL C17 C18 DOUBLE y 1.376 0.0151 1.376 0.0151 +ZWL C8 C13 DOUBLE y 1.396 0.0192 1.396 0.0192 +ZWL C16 C17 SINGLE y 1.383 0.0107 1.383 0.0107 +ZWL C11 C12 DOUBLE y 1.377 0.0146 1.377 0.0146 +ZWL O2 C1 SINGLE n 1.277 0.0200 1.277 0.0200 +ZWL C13 C12 SINGLE y 1.383 0.0107 1.383 0.0107 +ZWL O1 C1 SINGLE n 1.277 0.0200 1.277 0.0200 +ZWL C1 O8 DOUBLE n 1.277 0.0200 1.277 0.0200 +ZWL C7 H1 SINGLE n 1.092 0.0100 0.981 0.0173 +ZWL C7 H2 SINGLE n 1.092 0.0100 0.981 0.0173 +ZWL C3 H3 SINGLE n 1.092 0.0100 0.983 0.0164 +ZWL C3 H4 SINGLE n 1.092 0.0100 0.983 0.0164 +ZWL C20 H5 SINGLE n 1.085 0.0150 0.942 0.0189 +ZWL C9 H6 SINGLE n 1.085 0.0150 0.942 0.0189 +ZWL C10 H7 SINGLE n 1.085 0.0150 0.943 0.0195 +ZWL C13 H8 SINGLE n 1.085 0.0150 0.942 0.0189 +ZWL C16 H9 SINGLE n 1.085 0.0150 0.942 0.0189 +ZWL C17 H10 SINGLE n 1.085 0.0150 0.943 0.0195 +ZWL C11 H11 SINGLE n 1.085 0.0150 0.944 0.0170 +ZWL C12 H12 SINGLE n 1.085 0.0150 0.943 0.0195 +ZWL C18 H13 SINGLE n 1.085 0.0150 0.944 0.0170 +ZWL C19 H14 SINGLE n 1.085 0.0150 0.943 0.0195 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ZWL RU2 O4 C3 109.47 5.0 +ZWL RU2 N2 C15 119.0595 5.0 +ZWL RU2 N2 C7 119.0595 5.0 +ZWL RU2 O2 C1 109.47 5.0 +ZWL RU1 O3 C3 109.47 5.0 +ZWL RU1 N1 C7 119.0595 5.0 +ZWL RU1 N1 C8 119.0595 5.0 +ZWL RU1 O1 C1 109.47 5.0 +ZWL C7 N1 C8 121.881 3.00 +ZWL C15 N2 C7 121.881 3.00 +ZWL O2 C1 O1 120.000 2.46 +ZWL O2 C1 O8 120.000 2.46 +ZWL O1 C1 O8 120.000 2.46 +ZWL N2 C7 N1 111.808 3.00 +ZWL N2 C7 H1 109.454 1.50 +ZWL N2 C7 H2 109.454 1.50 +ZWL N1 C7 H1 109.454 1.50 +ZWL N1 C7 H2 109.454 1.50 +ZWL H1 C7 H2 108.281 2.24 +ZWL O4 C3 O3 109.961 3.00 +ZWL O4 C3 H3 109.611 2.15 +ZWL O4 C3 H4 109.611 2.15 +ZWL O3 C3 H3 109.611 2.15 +ZWL O3 C3 H4 109.611 2.15 +ZWL H3 C3 H4 108.220 3.00 +ZWL C19 C20 C15 120.173 1.50 +ZWL C19 C20 H5 120.071 1.50 +ZWL C15 C20 H5 119.759 1.50 +ZWL C10 C9 C8 120.173 1.50 +ZWL C10 C9 H6 120.071 1.50 +ZWL C8 C9 H6 119.759 1.50 +ZWL C9 C10 C11 120.425 1.50 +ZWL C9 C10 H7 119.636 1.50 +ZWL C11 C10 H7 119.939 1.50 +ZWL C20 C15 N2 120.513 3.00 +ZWL C20 C15 C16 118.975 1.62 +ZWL N2 C15 C16 120.513 3.00 +ZWL C9 C8 N1 120.513 3.00 +ZWL C9 C8 C13 118.975 1.62 +ZWL N1 C8 C13 120.513 3.00 +ZWL C8 C13 C12 120.173 1.50 +ZWL C8 C13 H8 119.759 1.50 +ZWL C12 C13 H8 120.071 1.50 +ZWL C15 C16 C17 120.173 1.50 +ZWL C15 C16 H9 119.759 1.50 +ZWL C17 C16 H9 120.071 1.50 +ZWL C18 C17 C16 120.425 1.50 +ZWL C18 C17 H10 119.939 1.50 +ZWL C16 C17 H10 119.636 1.50 +ZWL C10 C11 C12 119.822 1.50 +ZWL C10 C11 H11 120.089 1.50 +ZWL C12 C11 H11 120.089 1.50 +ZWL C11 C12 C13 120.425 1.50 +ZWL C11 C12 H12 119.939 1.50 +ZWL C13 C12 H12 119.636 1.50 +ZWL C19 C18 C17 119.822 1.50 +ZWL C19 C18 H13 120.089 1.50 +ZWL C17 C18 H13 120.089 1.50 +ZWL C20 C19 C18 120.425 1.50 +ZWL C20 C19 H14 119.636 1.50 +ZWL C18 C19 H14 119.939 1.50 +ZWL O3 RU1 N1 180.0 5.0 +ZWL O3 RU1 O1 90.0 5.0 +ZWL N1 RU1 O1 90.0 5.0 +ZWL O4 RU2 N2 180.0 5.0 +ZWL O4 RU2 O2 90.0 5.0 +ZWL N2 RU2 O2 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +ZWL sp2_sp2_1 C9 C8 N1 C7 180.000 5.0 2 +ZWL sp2_sp3_1 C8 N1 C7 N2 120.000 20.0 6 +ZWL const_0 N2 C15 C20 C19 180.000 0.0 1 +ZWL const_1 C18 C19 C20 C15 0.000 0.0 1 +ZWL const_2 C11 C10 C9 C8 0.000 0.0 1 +ZWL const_3 N1 C8 C9 C10 180.000 0.0 1 +ZWL const_4 C9 C10 C11 C12 0.000 0.0 1 +ZWL const_5 N2 C15 C16 C17 180.000 0.0 1 +ZWL const_6 C12 C13 C8 N1 180.000 0.0 1 +ZWL const_7 C11 C12 C13 C8 0.000 0.0 1 +ZWL const_8 C15 C16 C17 C18 0.000 0.0 1 +ZWL const_9 C16 C17 C18 C19 0.000 0.0 1 +ZWL const_10 C10 C11 C12 C13 0.000 0.0 1 +ZWL const_11 C17 C18 C19 C20 0.000 0.0 1 +ZWL sp2_sp2_2 C20 C15 N2 C7 180.000 5.0 2 +ZWL sp2_sp3_2 C15 N2 C7 N1 120.000 20.0 6 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +ZWL plan-4 RU2 0.060 +ZWL plan-4 N2 0.060 +ZWL plan-4 C15 0.060 +ZWL plan-4 C7 0.060 +ZWL plan-5 RU1 0.060 +ZWL plan-5 N1 0.060 +ZWL plan-5 C7 0.060 +ZWL plan-5 C8 0.060 +ZWL plan-1 C15 0.020 +ZWL plan-1 C16 0.020 +ZWL plan-1 C17 0.020 +ZWL plan-1 C18 0.020 +ZWL plan-1 C19 0.020 +ZWL plan-1 C20 0.020 +ZWL plan-1 H10 0.020 +ZWL plan-1 H13 0.020 +ZWL plan-1 H14 0.020 +ZWL plan-1 H5 0.020 +ZWL plan-1 H9 0.020 +ZWL plan-1 N2 0.020 +ZWL plan-2 C10 0.020 +ZWL plan-2 C11 0.020 +ZWL plan-2 C12 0.020 +ZWL plan-2 C13 0.020 +ZWL plan-2 C8 0.020 +ZWL plan-2 C9 0.020 +ZWL plan-2 H11 0.020 +ZWL plan-2 H12 0.020 +ZWL plan-2 H6 0.020 +ZWL plan-2 H7 0.020 +ZWL plan-2 H8 0.020 +ZWL plan-2 N1 0.020 +ZWL plan-3 C1 0.020 +ZWL plan-3 O1 0.020 +ZWL plan-3 O2 0.020 +ZWL plan-3 O8 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ZWL ring-1 C20 YES +ZWL ring-1 C15 YES +ZWL ring-1 C16 YES +ZWL ring-1 C17 YES +ZWL ring-1 C18 YES +ZWL ring-1 C19 YES +ZWL ring-2 C9 YES +ZWL ring-2 C10 YES +ZWL ring-2 C8 YES +ZWL ring-2 C13 YES +ZWL ring-2 C11 YES +ZWL ring-2 C12 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZWL acedrg 311 'dictionary generator' +ZWL 'acedrg_database' 12 'data source' +ZWL rdkit 2019.09.1 'Chemoinformatics tool' +ZWL servalcat 0.4.93 'optimization tool' +ZWL metalCoord 0.1.63 'metal coordination analysis' diff --git a/z/ZWO.cif b/z/ZWO.cif new file mode 100644 index 000000000..aa917dee1 --- /dev/null +++ b/z/ZWO.cif @@ -0,0 +1,352 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ZWO ZWO Ru2(DPhF)(CO3)3 NON-POLYMER 39 27 . + +data_comp_ZWO +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ZWO RU2 RU2 RU RU 4.00 -21.278 -17.563 -1.608 +ZWO RU1 RU1 RU RU 4.00 -19.544 -18.672 -0.748 +ZWO N1 N1 N N -1 -18.764 -18.825 -2.320 +ZWO C5 C5 C C 0 -19.372 -15.735 -0.504 +ZWO O6 O6 O OC -1 -20.404 -15.759 -1.265 +ZWO O1 O1 O OC -1 -20.614 -20.516 -0.985 +ZWO O2 O2 O OC -1 -22.206 -19.330 -1.931 +ZWO O5 O5 O OC -1 -18.565 -16.730 -0.470 +ZWO O3 O3 O OC -1 -20.417 -18.533 1.190 +ZWO O4 O4 O OC -1 -22.146 -17.530 0.222 +ZWO N2 N2 N N -1 -20.728 -17.534 -3.178 +ZWO C1 C1 C C 0 -21.847 -20.222 -1.095 +ZWO C7 C7 C CH2 0 -19.284 -17.863 -3.325 +ZWO C3 C3 C C 0 -21.400 -17.718 1.244 +ZWO O8 O8 O O 0 -22.717 -20.814 -0.371 +ZWO C20 C20 C CR16 0 -21.239 -16.837 -5.541 +ZWO C9 C9 C CR16 0 -17.396 -20.582 -1.420 +ZWO C10 C10 C CR16 0 -16.312 -21.439 -1.474 +ZWO C15 C15 C CR6 0 -21.609 -17.088 -4.198 +ZWO C8 C8 C CR6 0 -17.626 -19.657 -2.446 +ZWO O7 O7 O O 0 -19.146 -14.711 0.225 +ZWO C13 C13 C CR16 0 -16.720 -19.641 -3.532 +ZWO C16 C16 C CR16 0 -22.952 -16.887 -3.848 +ZWO C17 C17 C CR16 0 -23.871 -16.461 -4.790 +ZWO C11 C11 C CR16 0 -15.439 -21.402 -2.536 +ZWO C12 C12 C CR16 0 -15.642 -20.506 -3.558 +ZWO O9 O9 O O 0 -21.639 -17.085 2.328 +ZWO C18 C18 C CR16 0 -23.488 -16.222 -6.088 +ZWO C19 C19 C CR16 0 -22.178 -16.409 -6.461 +ZWO H1 H1 H H 0 -18.763 -17.033 -3.267 +ZWO H2 H2 H H 0 -19.133 -18.233 -4.219 +ZWO H3 H3 H H 0 -20.348 -16.959 -5.815 +ZWO H4 H4 H H 0 -17.984 -20.618 -0.687 +ZWO H5 H5 H H 0 -16.170 -22.053 -0.772 +ZWO H6 H6 H H 0 -16.843 -19.033 -4.239 +ZWO H7 H7 H H 0 -23.232 -17.049 -2.964 +ZWO H8 H8 H H 0 -24.770 -16.331 -4.536 +ZWO H9 H9 H H 0 -14.701 -21.989 -2.562 +ZWO H10 H10 H H 0 -15.044 -20.481 -4.287 +ZWO H11 H11 H H 0 -24.122 -15.929 -6.723 +ZWO H12 H12 H H 0 -21.915 -16.245 -7.352 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZWO N1 N(C[6a]C[6a]2)(CHHN) +ZWO C5 C(O)3 +ZWO O6 O(COO) +ZWO O1 O(COO) +ZWO O2 O(COO) +ZWO O5 O(COO) +ZWO O3 O(COO) +ZWO O4 O(COO) +ZWO N2 N(C[6a]C[6a]2)(CHHN) +ZWO C1 C(O)3 +ZWO C7 C(NC[6a])2(H)2 +ZWO C3 C(O)3 +ZWO O8 O(COO) +ZWO C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZWO C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZWO C10 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZWO C15 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +ZWO C8 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +ZWO O7 O(COO) +ZWO C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZWO C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZWO C17 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZWO C11 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +ZWO C12 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZWO O9 O(COO) +ZWO C18 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +ZWO C19 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZWO H1 H(CHNN) +ZWO H2 H(CHNN) +ZWO H3 H(C[6a]C[6a]2) +ZWO H4 H(C[6a]C[6a]2) +ZWO H5 H(C[6a]C[6a]2) +ZWO H6 H(C[6a]C[6a]2) +ZWO H7 H(C[6a]C[6a]2) +ZWO H8 H(C[6a]C[6a]2) +ZWO H9 H(C[6a]C[6a]2) +ZWO H10 H(C[6a]C[6a]2) +ZWO H11 H(C[6a]C[6a]2) +ZWO H12 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ZWO N2 RU2 SINGLE n 1.6 0.05 1.6 0.05 +ZWO N1 RU1 SINGLE n 1.74 0.04 1.74 0.04 +ZWO O6 RU2 SINGLE n 1.99 0.05 1.99 0.05 +ZWO RU2 O2 SINGLE n 1.99 0.05 1.99 0.05 +ZWO RU2 O4 SINGLE n 1.99 0.05 1.99 0.05 +ZWO O5 RU1 SINGLE n 2.1 0.1 2.1 0.1 +ZWO RU1 O1 SINGLE n 2.1 0.1 2.1 0.1 +ZWO RU1 O3 SINGLE n 2.1 0.1 2.1 0.1 +ZWO C18 C19 SINGLE y 1.377 0.0146 1.377 0.0146 +ZWO C17 C18 DOUBLE y 1.376 0.0151 1.376 0.0151 +ZWO C20 C19 DOUBLE y 1.383 0.0107 1.383 0.0107 +ZWO C16 C17 SINGLE y 1.383 0.0107 1.383 0.0107 +ZWO C20 C15 SINGLE y 1.396 0.0192 1.396 0.0192 +ZWO C15 C16 DOUBLE y 1.396 0.0192 1.396 0.0192 +ZWO N2 C15 SINGLE n 1.383 0.0200 1.383 0.0200 +ZWO C13 C12 DOUBLE y 1.383 0.0107 1.383 0.0107 +ZWO C11 C12 SINGLE y 1.377 0.0146 1.377 0.0146 +ZWO C8 C13 SINGLE y 1.396 0.0192 1.396 0.0192 +ZWO N2 C7 SINGLE n 1.473 0.0185 1.473 0.0185 +ZWO N1 C7 SINGLE n 1.473 0.0185 1.473 0.0185 +ZWO C10 C11 DOUBLE y 1.376 0.0151 1.376 0.0151 +ZWO N1 C8 SINGLE n 1.383 0.0200 1.383 0.0200 +ZWO C9 C8 DOUBLE y 1.396 0.0192 1.396 0.0192 +ZWO C9 C10 SINGLE y 1.383 0.0107 1.383 0.0107 +ZWO C5 O6 SINGLE n 1.277 0.0200 1.277 0.0200 +ZWO C5 O7 DOUBLE n 1.277 0.0200 1.277 0.0200 +ZWO C5 O5 SINGLE n 1.277 0.0200 1.277 0.0200 +ZWO O2 C1 SINGLE n 1.277 0.0200 1.277 0.0200 +ZWO C1 O8 DOUBLE n 1.277 0.0200 1.277 0.0200 +ZWO O1 C1 SINGLE n 1.277 0.0200 1.277 0.0200 +ZWO O4 C3 SINGLE n 1.277 0.0200 1.277 0.0200 +ZWO O3 C3 SINGLE n 1.277 0.0200 1.277 0.0200 +ZWO C3 O9 DOUBLE n 1.277 0.0200 1.277 0.0200 +ZWO C7 H1 SINGLE n 1.092 0.0100 0.981 0.0173 +ZWO C7 H2 SINGLE n 1.092 0.0100 0.981 0.0173 +ZWO C20 H3 SINGLE n 1.085 0.0150 0.942 0.0189 +ZWO C9 H4 SINGLE n 1.085 0.0150 0.942 0.0189 +ZWO C10 H5 SINGLE n 1.085 0.0150 0.943 0.0195 +ZWO C13 H6 SINGLE n 1.085 0.0150 0.942 0.0189 +ZWO C16 H7 SINGLE n 1.085 0.0150 0.942 0.0189 +ZWO C17 H8 SINGLE n 1.085 0.0150 0.943 0.0195 +ZWO C11 H9 SINGLE n 1.085 0.0150 0.944 0.0170 +ZWO C12 H10 SINGLE n 1.085 0.0150 0.943 0.0195 +ZWO C18 H11 SINGLE n 1.085 0.0150 0.944 0.0170 +ZWO C19 H12 SINGLE n 1.085 0.0150 0.943 0.0195 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ZWO RU2 N2 C15 119.0595 5.0 +ZWO RU2 N2 C7 119.0595 5.0 +ZWO RU2 O6 C5 109.47 5.0 +ZWO RU2 O2 C1 109.47 5.0 +ZWO RU2 O4 C3 109.47 5.0 +ZWO RU1 N1 C7 119.0595 5.0 +ZWO RU1 N1 C8 119.0595 5.0 +ZWO RU1 O5 C5 109.47 5.0 +ZWO RU1 O1 C1 109.47 5.0 +ZWO RU1 O3 C3 109.47 5.0 +ZWO C7 N1 C8 121.881 3.00 +ZWO O6 C5 O7 120.000 2.46 +ZWO O6 C5 O5 120.000 2.46 +ZWO O7 C5 O5 120.000 2.46 +ZWO C15 N2 C7 121.881 3.00 +ZWO O2 C1 O8 120.000 2.46 +ZWO O2 C1 O1 120.000 2.46 +ZWO O8 C1 O1 120.000 2.46 +ZWO N2 C7 N1 111.808 3.00 +ZWO N2 C7 H1 109.454 1.50 +ZWO N2 C7 H2 109.454 1.50 +ZWO N1 C7 H1 109.454 1.50 +ZWO N1 C7 H2 109.454 1.50 +ZWO H1 C7 H2 108.281 2.24 +ZWO O4 C3 O3 120.000 2.46 +ZWO O4 C3 O9 120.000 2.46 +ZWO O3 C3 O9 120.000 2.46 +ZWO C19 C20 C15 120.173 1.50 +ZWO C19 C20 H3 120.071 1.50 +ZWO C15 C20 H3 119.759 1.50 +ZWO C8 C9 C10 120.173 1.50 +ZWO C8 C9 H4 119.759 1.50 +ZWO C10 C9 H4 120.071 1.50 +ZWO C11 C10 C9 120.425 1.50 +ZWO C11 C10 H5 119.939 1.50 +ZWO C9 C10 H5 119.636 1.50 +ZWO C20 C15 C16 118.975 1.62 +ZWO C20 C15 N2 120.513 3.00 +ZWO C16 C15 N2 120.513 3.00 +ZWO C13 C8 N1 120.513 3.00 +ZWO C13 C8 C9 118.975 1.62 +ZWO N1 C8 C9 120.513 3.00 +ZWO C12 C13 C8 120.173 1.50 +ZWO C12 C13 H6 120.071 1.50 +ZWO C8 C13 H6 119.759 1.50 +ZWO C17 C16 C15 120.173 1.50 +ZWO C17 C16 H7 120.071 1.50 +ZWO C15 C16 H7 119.759 1.50 +ZWO C18 C17 C16 120.425 1.50 +ZWO C18 C17 H8 119.939 1.50 +ZWO C16 C17 H8 119.636 1.50 +ZWO C12 C11 C10 119.822 1.50 +ZWO C12 C11 H9 120.089 1.50 +ZWO C10 C11 H9 120.089 1.50 +ZWO C13 C12 C11 120.425 1.50 +ZWO C13 C12 H10 119.636 1.50 +ZWO C11 C12 H10 119.939 1.50 +ZWO C19 C18 C17 119.822 1.50 +ZWO C19 C18 H11 120.089 1.50 +ZWO C17 C18 H11 120.089 1.50 +ZWO C18 C19 C20 120.425 1.50 +ZWO C18 C19 H12 119.939 1.50 +ZWO C20 C19 H12 119.636 1.50 +ZWO O1 RU1 N1 90.0 5.0 +ZWO O1 RU1 O5 180.0 5.0 +ZWO O1 RU1 O3 90.0 5.0 +ZWO N1 RU1 O5 90.0 5.0 +ZWO N1 RU1 O3 180.0 5.0 +ZWO O5 RU1 O3 90.0 5.0 +ZWO O2 RU2 N2 90.0 5.0 +ZWO O2 RU2 O6 180.0 5.0 +ZWO O2 RU2 O4 90.0 5.0 +ZWO N2 RU2 O6 90.0 5.0 +ZWO N2 RU2 O4 180.0 5.0 +ZWO O6 RU2 O4 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +ZWO sp2_sp3_1 C8 N1 C7 N2 120.000 20.0 6 +ZWO sp2_sp2_1 C13 C8 N1 C7 180.000 5.0 2 +ZWO const_0 N2 C15 C20 C19 180.000 0.0 1 +ZWO const_1 C18 C19 C20 C15 0.000 0.0 1 +ZWO const_2 C11 C10 C9 C8 0.000 0.0 1 +ZWO const_3 N1 C8 C9 C10 180.000 0.0 1 +ZWO const_4 C9 C10 C11 C12 0.000 0.0 1 +ZWO const_5 N2 C15 C16 C17 180.000 0.0 1 +ZWO const_6 C12 C13 C8 N1 180.000 0.0 1 +ZWO const_7 C11 C12 C13 C8 0.000 0.0 1 +ZWO const_8 C15 C16 C17 C18 0.000 0.0 1 +ZWO const_9 C16 C17 C18 C19 0.000 0.0 1 +ZWO const_10 C10 C11 C12 C13 0.000 0.0 1 +ZWO const_11 C17 C18 C19 C20 0.000 0.0 1 +ZWO sp2_sp3_2 C15 N2 C7 N1 120.000 20.0 6 +ZWO sp2_sp2_2 C20 C15 N2 C7 180.000 5.0 2 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +ZWO plan-6 RU2 0.060 +ZWO plan-6 N2 0.060 +ZWO plan-6 C15 0.060 +ZWO plan-6 C7 0.060 +ZWO plan-7 RU1 0.060 +ZWO plan-7 N1 0.060 +ZWO plan-7 C7 0.060 +ZWO plan-7 C8 0.060 +ZWO plan-1 C15 0.020 +ZWO plan-1 C16 0.020 +ZWO plan-1 C17 0.020 +ZWO plan-1 C18 0.020 +ZWO plan-1 C19 0.020 +ZWO plan-1 C20 0.020 +ZWO plan-1 H11 0.020 +ZWO plan-1 H12 0.020 +ZWO plan-1 H3 0.020 +ZWO plan-1 H7 0.020 +ZWO plan-1 H8 0.020 +ZWO plan-1 N2 0.020 +ZWO plan-2 C10 0.020 +ZWO plan-2 C11 0.020 +ZWO plan-2 C12 0.020 +ZWO plan-2 C13 0.020 +ZWO plan-2 C8 0.020 +ZWO plan-2 C9 0.020 +ZWO plan-2 H10 0.020 +ZWO plan-2 H4 0.020 +ZWO plan-2 H5 0.020 +ZWO plan-2 H6 0.020 +ZWO plan-2 H9 0.020 +ZWO plan-2 N1 0.020 +ZWO plan-3 C5 0.020 +ZWO plan-3 O5 0.020 +ZWO plan-3 O6 0.020 +ZWO plan-3 O7 0.020 +ZWO plan-4 C1 0.020 +ZWO plan-4 O1 0.020 +ZWO plan-4 O2 0.020 +ZWO plan-4 O8 0.020 +ZWO plan-5 C3 0.020 +ZWO plan-5 O3 0.020 +ZWO plan-5 O4 0.020 +ZWO plan-5 O9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ZWO ring-1 C20 YES +ZWO ring-1 C15 YES +ZWO ring-1 C16 YES +ZWO ring-1 C17 YES +ZWO ring-1 C18 YES +ZWO ring-1 C19 YES +ZWO ring-2 C9 YES +ZWO ring-2 C10 YES +ZWO ring-2 C8 YES +ZWO ring-2 C13 YES +ZWO ring-2 C11 YES +ZWO ring-2 C12 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZWO acedrg 311 'dictionary generator' +ZWO 'acedrg_database' 12 'data source' +ZWO rdkit 2019.09.1 'Chemoinformatics tool' +ZWO servalcat 0.4.93 'optimization tool' +ZWO metalCoord 0.1.63 'metal coordination analysis' diff --git a/z/ZXE.cif b/z/ZXE.cif new file mode 100644 index 000000000..a0e07ac78 --- /dev/null +++ b/z/ZXE.cif @@ -0,0 +1,354 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ZXE ZXE "Ru2(DPhF)(CO3)2(Formate) " NON-POLYMER 40 26 . + +data_comp_ZXE +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ZXE RU2 RU2 RU RU 4.00 -26.188 2.436 -24.748 +ZXE RU1 RU1 RU RU 4.00 -28.312 2.497 -24.325 +ZXE N1 N1 N N -1 -28.580 0.902 -25.003 +ZXE C5 C5 C CH2 0 -26.706 2.013 -21.915 +ZXE O6 O6 O OC -1 -25.720 1.809 -22.889 +ZXE O1 O1 O OC -1 -28.668 3.396 -26.254 +ZXE O2 O2 O OC -1 -26.525 3.008 -26.657 +ZXE O5 O5 O OC -1 -27.961 1.636 -22.408 +ZXE O3 O3 O OC -1 -28.106 4.421 -23.461 +ZXE O4 O4 O OC -1 -25.992 4.357 -24.135 +ZXE N2 N2 N N -1 -26.101 0.886 -25.271 +ZXE C1 C1 C C 0 -27.590 3.677 -26.876 +ZXE C7 C7 C CH2 0 -27.341 0.086 -25.099 +ZXE C3 C3 C C 0 -27.047 5.022 -23.847 +ZXE O8 O8 O O 0 -27.576 4.636 -27.720 +ZXE C20 C20 C CR16 0 -24.564 -0.892 -26.154 +ZXE C9 C9 C CR16 0 -30.229 -0.478 -26.307 +ZXE C10 C10 C CR16 0 -31.544 -0.679 -26.682 +ZXE C15 C15 C CR6 0 -24.851 0.435 -25.758 +ZXE C8 C8 C CR6 0 -29.881 0.601 -25.464 +ZXE C13 C13 C CR16 0 -30.916 1.422 -24.995 +ZXE C16 C16 C CR16 0 -23.817 1.379 -25.847 +ZXE C17 C17 C CR16 0 -22.567 1.013 -26.315 +ZXE C11 C11 C CR16 0 -32.538 0.150 -26.220 +ZXE C12 C12 C CR16 0 -32.224 1.195 -25.382 +ZXE O9 O9 O O 0 -27.041 6.296 -23.946 +ZXE C18 C18 C CR16 0 -22.312 -0.283 -26.697 +ZXE C19 C19 C CR16 0 -23.306 -1.230 -26.617 +ZXE H1 H1 H H 0 -26.723 2.961 -21.656 +ZXE H2 H2 H H 0 -26.494 1.482 -21.115 +ZXE H3 H3 H H 0 -27.257 -0.458 -24.287 +ZXE H4 H4 H H 0 -27.422 -0.534 -25.851 +ZXE H5 H5 H H 0 -25.232 -1.553 -26.107 +ZXE H6 H6 H H 0 -29.560 -1.050 -26.639 +ZXE H7 H7 H H 0 -31.759 -1.396 -27.256 +ZXE H8 H8 H H 0 -30.716 2.142 -24.423 +ZXE H9 H9 H H 0 -23.975 2.270 -25.592 +ZXE H10 H10 H H 0 -21.884 1.660 -26.371 +ZXE H11 H11 H H 0 -33.434 0.002 -26.478 +ZXE H12 H12 H H 0 -32.907 1.763 -25.066 +ZXE H13 H13 H H 0 -21.456 -0.523 -27.013 +ZXE H14 H14 H H 0 -23.130 -2.118 -26.879 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZXE N1 N(C[6a]C[6a]2)(CHHN) +ZXE C5 C(H)2(O)2 +ZXE O6 O(CHHO) +ZXE O1 O(COO) +ZXE O2 O(COO) +ZXE O5 O(CHHO) +ZXE O3 O(COO) +ZXE O4 O(COO) +ZXE N2 N(C[6a]C[6a]2)(CHHN) +ZXE C1 C(O)3 +ZXE C7 C(NC[6a])2(H)2 +ZXE C3 C(O)3 +ZXE O8 O(COO) +ZXE C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZXE C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZXE C10 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZXE C15 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +ZXE C8 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +ZXE C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZXE C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZXE C17 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZXE C11 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +ZXE C12 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZXE O9 O(COO) +ZXE C18 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +ZXE C19 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZXE H1 H(CHOO) +ZXE H2 H(CHOO) +ZXE H3 H(CHNN) +ZXE H4 H(CHNN) +ZXE H5 H(C[6a]C[6a]2) +ZXE H6 H(C[6a]C[6a]2) +ZXE H7 H(C[6a]C[6a]2) +ZXE H8 H(C[6a]C[6a]2) +ZXE H9 H(C[6a]C[6a]2) +ZXE H10 H(C[6a]C[6a]2) +ZXE H11 H(C[6a]C[6a]2) +ZXE H12 H(C[6a]C[6a]2) +ZXE H13 H(C[6a]C[6a]2) +ZXE H14 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ZXE O2 RU2 SINGLE n 1.99 0.05 1.99 0.05 +ZXE O1 RU1 SINGLE n 2.1 0.1 2.1 0.1 +ZXE N2 RU2 SINGLE n 1.6 0.05 1.6 0.05 +ZXE N1 RU1 SINGLE n 1.74 0.04 1.74 0.04 +ZXE RU2 O4 SINGLE n 1.99 0.05 1.99 0.05 +ZXE RU2 O6 SINGLE n 1.99 0.05 1.99 0.05 +ZXE RU1 O3 SINGLE n 2.1 0.1 2.1 0.1 +ZXE RU1 O5 SINGLE n 2.1 0.1 2.1 0.1 +ZXE C1 O8 DOUBLE n 1.277 0.0200 1.277 0.0200 +ZXE C9 C10 DOUBLE y 1.383 0.0107 1.383 0.0107 +ZXE C10 C11 SINGLE y 1.376 0.0151 1.376 0.0151 +ZXE C16 C17 DOUBLE y 1.383 0.0107 1.383 0.0107 +ZXE C17 C18 SINGLE y 1.376 0.0151 1.376 0.0151 +ZXE C9 C8 SINGLE y 1.396 0.0192 1.396 0.0192 +ZXE C15 C16 SINGLE y 1.396 0.0192 1.396 0.0192 +ZXE C18 C19 DOUBLE y 1.377 0.0146 1.377 0.0146 +ZXE O2 C1 SINGLE n 1.277 0.0200 1.277 0.0200 +ZXE O1 C1 SINGLE n 1.277 0.0200 1.277 0.0200 +ZXE C11 C12 DOUBLE y 1.377 0.0146 1.377 0.0146 +ZXE N2 C15 SINGLE n 1.383 0.0200 1.383 0.0200 +ZXE C20 C15 DOUBLE y 1.396 0.0192 1.396 0.0192 +ZXE C20 C19 SINGLE y 1.383 0.0107 1.383 0.0107 +ZXE N1 C8 SINGLE n 1.383 0.0200 1.383 0.0200 +ZXE C8 C13 DOUBLE y 1.396 0.0192 1.396 0.0192 +ZXE N2 C7 SINGLE n 1.473 0.0185 1.473 0.0185 +ZXE N1 C7 SINGLE n 1.473 0.0185 1.473 0.0185 +ZXE C13 C12 SINGLE y 1.383 0.0107 1.383 0.0107 +ZXE O4 C3 SINGLE n 1.277 0.0200 1.277 0.0200 +ZXE O3 C3 SINGLE n 1.277 0.0200 1.277 0.0200 +ZXE C3 O9 DOUBLE n 1.277 0.0200 1.277 0.0200 +ZXE C5 O6 SINGLE n 1.399 0.0200 1.399 0.0200 +ZXE C5 O5 SINGLE n 1.399 0.0200 1.399 0.0200 +ZXE C5 H1 SINGLE n 1.092 0.0100 0.983 0.0164 +ZXE C5 H2 SINGLE n 1.092 0.0100 0.983 0.0164 +ZXE C7 H3 SINGLE n 1.092 0.0100 0.981 0.0173 +ZXE C7 H4 SINGLE n 1.092 0.0100 0.981 0.0173 +ZXE C20 H5 SINGLE n 1.085 0.0150 0.942 0.0189 +ZXE C9 H6 SINGLE n 1.085 0.0150 0.942 0.0189 +ZXE C10 H7 SINGLE n 1.085 0.0150 0.943 0.0195 +ZXE C13 H8 SINGLE n 1.085 0.0150 0.942 0.0189 +ZXE C16 H9 SINGLE n 1.085 0.0150 0.942 0.0189 +ZXE C17 H10 SINGLE n 1.085 0.0150 0.943 0.0195 +ZXE C11 H11 SINGLE n 1.085 0.0150 0.944 0.0170 +ZXE C12 H12 SINGLE n 1.085 0.0150 0.943 0.0195 +ZXE C18 H13 SINGLE n 1.085 0.0150 0.944 0.0170 +ZXE C19 H14 SINGLE n 1.085 0.0150 0.943 0.0195 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ZXE RU2 O2 C1 109.47 5.0 +ZXE RU2 N2 C15 119.0595 5.0 +ZXE RU2 N2 C7 119.0595 5.0 +ZXE RU2 O4 C3 109.47 5.0 +ZXE RU2 O6 C5 109.47 5.0 +ZXE RU1 O1 C1 109.47 5.0 +ZXE RU1 N1 C8 119.0595 5.0 +ZXE RU1 N1 C7 119.0595 5.0 +ZXE RU1 O3 C3 109.47 5.0 +ZXE RU1 O5 C5 109.47 5.0 +ZXE C8 N1 C7 121.881 3.00 +ZXE O6 C5 O5 109.961 3.00 +ZXE O6 C5 H1 109.611 2.15 +ZXE O6 C5 H2 109.611 2.15 +ZXE O5 C5 H1 109.611 2.15 +ZXE O5 C5 H2 109.611 2.15 +ZXE H1 C5 H2 108.220 3.00 +ZXE C15 N2 C7 121.881 3.00 +ZXE O8 C1 O2 120.000 2.46 +ZXE O8 C1 O1 120.000 2.46 +ZXE O2 C1 O1 120.000 2.46 +ZXE N2 C7 N1 111.808 3.00 +ZXE N2 C7 H3 109.454 1.50 +ZXE N2 C7 H4 109.454 1.50 +ZXE N1 C7 H3 109.454 1.50 +ZXE N1 C7 H4 109.454 1.50 +ZXE H3 C7 H4 108.281 2.24 +ZXE O4 C3 O3 120.000 2.46 +ZXE O4 C3 O9 120.000 2.46 +ZXE O3 C3 O9 120.000 2.46 +ZXE C15 C20 C19 120.173 1.50 +ZXE C15 C20 H5 119.759 1.50 +ZXE C19 C20 H5 120.071 1.50 +ZXE C10 C9 C8 120.173 1.50 +ZXE C10 C9 H6 120.071 1.50 +ZXE C8 C9 H6 119.759 1.50 +ZXE C9 C10 C11 120.425 1.50 +ZXE C9 C10 H7 119.636 1.50 +ZXE C11 C10 H7 119.939 1.50 +ZXE C16 C15 N2 120.513 3.00 +ZXE C16 C15 C20 118.975 1.62 +ZXE N2 C15 C20 120.513 3.00 +ZXE C9 C8 N1 120.513 3.00 +ZXE C9 C8 C13 118.975 1.62 +ZXE N1 C8 C13 120.513 3.00 +ZXE C8 C13 C12 120.173 1.50 +ZXE C8 C13 H8 119.759 1.50 +ZXE C12 C13 H8 120.071 1.50 +ZXE C17 C16 C15 120.173 1.50 +ZXE C17 C16 H9 120.071 1.50 +ZXE C15 C16 H9 119.759 1.50 +ZXE C16 C17 C18 120.425 1.50 +ZXE C16 C17 H10 119.636 1.50 +ZXE C18 C17 H10 119.939 1.50 +ZXE C10 C11 C12 119.822 1.50 +ZXE C10 C11 H11 120.089 1.50 +ZXE C12 C11 H11 120.089 1.50 +ZXE C11 C12 C13 120.425 1.50 +ZXE C11 C12 H12 119.939 1.50 +ZXE C13 C12 H12 119.636 1.50 +ZXE C17 C18 C19 119.822 1.50 +ZXE C17 C18 H13 120.089 1.50 +ZXE C19 C18 H13 120.089 1.50 +ZXE C18 C19 C20 120.425 1.50 +ZXE C18 C19 H14 119.939 1.50 +ZXE C20 C19 H14 119.636 1.50 +ZXE N1 RU1 O1 90.0 5.0 +ZXE N1 RU1 O5 90.0 5.0 +ZXE N1 RU1 O3 180.0 5.0 +ZXE O1 RU1 O5 180.0 5.0 +ZXE O1 RU1 O3 90.0 5.0 +ZXE O5 RU1 O3 90.0 5.0 +ZXE O6 RU2 O2 180.0 5.0 +ZXE O6 RU2 O4 90.0 5.0 +ZXE O6 RU2 N2 90.0 5.0 +ZXE O2 RU2 O4 90.0 5.0 +ZXE O2 RU2 N2 90.0 5.0 +ZXE O4 RU2 N2 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +ZXE sp2_sp3_1 C8 N1 C7 N2 120.000 20.0 6 +ZXE sp2_sp2_1 C9 C8 N1 C7 180.000 5.0 2 +ZXE const_0 N2 C15 C20 C19 180.000 0.0 1 +ZXE const_1 C18 C19 C20 C15 0.000 0.0 1 +ZXE const_2 C11 C10 C9 C8 0.000 0.0 1 +ZXE const_3 N1 C8 C9 C10 180.000 0.0 1 +ZXE const_4 C9 C10 C11 C12 0.000 0.0 1 +ZXE const_5 N2 C15 C16 C17 180.000 0.0 1 +ZXE const_6 C12 C13 C8 N1 180.000 0.0 1 +ZXE const_7 C11 C12 C13 C8 0.000 0.0 1 +ZXE const_8 C15 C16 C17 C18 0.000 0.0 1 +ZXE const_9 C16 C17 C18 C19 0.000 0.0 1 +ZXE const_10 C10 C11 C12 C13 0.000 0.0 1 +ZXE const_11 C17 C18 C19 C20 0.000 0.0 1 +ZXE sp2_sp3_2 C15 N2 C7 N1 120.000 20.0 6 +ZXE sp2_sp2_2 C16 C15 N2 C7 180.000 5.0 2 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +ZXE plan-5 RU2 0.060 +ZXE plan-5 N2 0.060 +ZXE plan-5 C15 0.060 +ZXE plan-5 C7 0.060 +ZXE plan-6 RU1 0.060 +ZXE plan-6 N1 0.060 +ZXE plan-6 C8 0.060 +ZXE plan-6 C7 0.060 +ZXE plan-1 C15 0.020 +ZXE plan-1 C16 0.020 +ZXE plan-1 C17 0.020 +ZXE plan-1 C18 0.020 +ZXE plan-1 C19 0.020 +ZXE plan-1 C20 0.020 +ZXE plan-1 H10 0.020 +ZXE plan-1 H13 0.020 +ZXE plan-1 H14 0.020 +ZXE plan-1 H5 0.020 +ZXE plan-1 H9 0.020 +ZXE plan-1 N2 0.020 +ZXE plan-2 C10 0.020 +ZXE plan-2 C11 0.020 +ZXE plan-2 C12 0.020 +ZXE plan-2 C13 0.020 +ZXE plan-2 C8 0.020 +ZXE plan-2 C9 0.020 +ZXE plan-2 H11 0.020 +ZXE plan-2 H12 0.020 +ZXE plan-2 H6 0.020 +ZXE plan-2 H7 0.020 +ZXE plan-2 H8 0.020 +ZXE plan-2 N1 0.020 +ZXE plan-3 C1 0.020 +ZXE plan-3 O1 0.020 +ZXE plan-3 O2 0.020 +ZXE plan-3 O8 0.020 +ZXE plan-4 C3 0.020 +ZXE plan-4 O3 0.020 +ZXE plan-4 O4 0.020 +ZXE plan-4 O9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ZXE ring-1 C20 YES +ZXE ring-1 C15 YES +ZXE ring-1 C16 YES +ZXE ring-1 C17 YES +ZXE ring-1 C18 YES +ZXE ring-1 C19 YES +ZXE ring-2 C9 YES +ZXE ring-2 C10 YES +ZXE ring-2 C8 YES +ZXE ring-2 C13 YES +ZXE ring-2 C11 YES +ZXE ring-2 C12 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZXE acedrg 311 'dictionary generator' +ZXE 'acedrg_database' 12 'data source' +ZXE rdkit 2019.09.1 'Chemoinformatics tool' +ZXE servalcat 0.4.93 'optimization tool' +ZXE metalCoord 0.1.63 'metal coordination analysis'